Charm++> Running on MPI version: 2.0 multi-thread support: 0 (max supported: -1) Charm++> Running on 2 unique compute nodes (8-way SMP). Charm++> Cpu topology info: PE to node map: 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Node to PE map: Chip #0: 0 1 2 3 4 5 6 7 Chip #1: 8 9 10 11 12 13 14 15 Charm++> cpu topology info is gathered in 0.003 seconds. Info: NAMD 2.7b3 for Linux-x86_64-MPI-Abe-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60200 for mpi-linux-x86_64 Info: Built Fri Jul 2 16:37:13 CDT 2010 by jphillip on honest3.ncsa.uiuc.edu Info: 1 NAMD 2.7b3 Linux-x86_64-MPI-Abe-CUDA 16 abe1204 gumbart Info: Running on 16 processors. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0126059 s Pe 15 sharing CUDA device 1 first 9 next 9 Pe 15 physical rank 7 binding to CUDA device 1 on abe1203: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Did not find +devices i,j,k,... argument, using all Pe 4 sharing CUDA device 0 first 0 next 6 Pe 0 sharing CUDA device 0 first 0 next 2 Pe 0 physical rank 0 binding to CUDA device 0 on abe1204: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 4 physical rank 4 binding to CUDA device 0 on abe1204: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 11 sharing CUDA device 1 first 9 next 13 Pe 11 physical rank 3 binding to CUDA device 1 on abe1203: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 14 sharing CUDA device 0 first 8 next 8 Pe 13 sharing CUDA device 1 first 9 next 15 Pe 12 sharing CUDA device 0 first 8 next 14 Pe 14 physical rank 6 binding to CUDA device 0 on abe1203: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 10 sharing CUDA device 0 first 8 next 12 Pe 13 physical rank 5 binding to CUDA device 1 on abe1203: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 12 physical rank 4 binding to CUDA device 0 on abe1203: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 8 sharing CUDA device 0 first 8 next 10 Pe 10 physical rank 2 binding to CUDA device 0 on abe1203: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 3 sharing CUDA device 1 first 1 next 5 Pe 1 sharing CUDA device 1 first 1 next 3 Pe 1 physical rank 1 binding to CUDA device 1 on abe1204: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 3 physical rank 3 binding to CUDA device 1 on abe1204: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 5 sharing CUDA device 1 first 1 next 7 Pe 6 sharing CUDA device 0 first 0 next 0 Pe 6 physical rank 6 binding to CUDA device 0 on abe1204: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 7 sharing CUDA device 1 first 1 next 1 Pe 7 physical rank 7 binding to CUDA device 1 on abe1204: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 9 sharing CUDA device 1 first 9 next 11 Pe 5 physical rank 5 binding to CUDA device 1 on abe1204: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 8 physical rank 0 binding to CUDA device 0 on abe1203: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 9 physical rank 1 binding to CUDA device 1 on abe1203: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 2 sharing CUDA device 0 first 0 next 4 Pe 2 physical rank 2 binding to CUDA device 0 on abe1204: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Info: 104.156 MB of memory in use based on /proc/self/stat Info: Configuration file is smd01B.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE AmtB-smd01A.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 1259000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 70.2003 0 0 Info: PERIODIC CELL BASIS 2 0 69.2958 0 Info: PERIODIC CELL BASIS 3 0 0 93.4708 Info: PERIODIC CELL CENTER -8.7 -8.06 -5.34 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- ASB Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 1 Info: MAX PAIR PARTITIONS 1 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 154 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE AmtB-smd01A.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME AmtB-smd01B.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1260000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME AmtB-smd01B.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME AmtB-smd01B Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME AmtB-smd01B.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0.48 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.48 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: SELECTED CARTESIAN COMPONENTS OF HARMONIC RESTRAINTS ACTIVE Info: RESTRAINING Z-COMPONENTS OF CARTESIAN COORDINATES! Info: SMD ACTIVE Info: SMD VELOCITY 1e-05 ANGSTROM/TIMESTEP Info: SMD DIRECTION 0 0 -1 Info: SMD K 5 Info: SMD K2 0 Info: SMD OUTPUT FREQUENCY 100 TIMESTEPS Info: SMD FILE smd01.ref Info: COLLECTIVE VARIABLES CALCULATION REQUESTED Info: COLLECTIVE VARIABLES CONFIGURATION restrain.in Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Warning: Option useGroupPressure is being enabled due to pressure control with rigidBonds. Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 100 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 3.86755e-05 3.86755e-05 3.86755e-05 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 72 72 96 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.7b3_Linux-x86_64-MPI-Abe-CUDA.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.7b3_Linux-x86_64-MPI-Abe-CUDA.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1282609783 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../eq03/ionized.pdb Info: STRUCTURE FILE ../eq03/ionized.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS /u/ac/gumbart/par_all27_prot_lipid_cmap.inp Info: PARAMETERS ../eq03/toppar_amines.str Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES AmtB-smd01A.restart.coor Info: FIRST TIMESTEP 1259000 Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 189 BONDS Info: 459 ANGLES Info: 570 DIHEDRAL Info: 51 IMPROPER Info: 6 CROSSTERM Info: 132 VDW Info: 0 VDW_PAIRS Info: TIME FOR READING PSF FILE: 0.793622 Info: TIME FOR READING PDB FILE: 0.213461 Info: Info: Reading from binary file AmtB-smd01A.restart.coor Info: **************************** Info: STRUCTURE SUMMARY: Info: 47127 ATOMS Info: 38209 BONDS Info: 47699 ANGLES Info: 54674 DIHEDRALS Info: 1125 IMPROPERS Info: 381 CROSSTERMS Info: 0 EXCLUSIONS Info: 6 CONSTRAINTS Info: 26508 RIGID BONDS Info: 114873 DEGREES OF FREEDOM Info: 17451 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 17451 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 284414 amu Info: TOTAL CHARGE = 1.77231e-05 e Info: MASS DENSITY = 1.0387 g/cm^3 Info: ATOM DENSITY = 0.103645 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 3.72522 s, 148.809 MB of memory in use Info: Startup phase 0 took 0.000465155 s, 148.809 MB of memory in use Info: Startup phase 1 took 0.158855 s, 156.594 MB of memory in use Info: Startup phase 2 took 0.00112486 s, 156.594 MB of memory in use Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file AmtB-smd01A.restart.vel Info: REMOVING COM VELOCITY 0.00609931 0.0225049 -0.0449294 Info: LARGEST PATCH (55) HAS 643 ATOMS Info: Startup phase 3 took 0.0647721 s, 163.578 MB of memory in use Info: PME using 15 and 15 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 1 2 3 4 5 6 7 8 9 10 ... Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 7 8 9 10 ... Info: Startup phase 4 took 0.003016 s, 163.578 MB of memory in use Info: Startup phase 5 took 0.00787902 s, 163.578 MB of memory in use LDB: Measuring processor speeds ...Namd Central LB beign created... Done. Info: Startup phase 6 took 1.20708 s, 163.578 MB of memory in use Info: CREATING 1824 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Updated CUDA force table with 4096 elements. Info: 1 SMD ATOMS colvars: ---------------------------------------------------------------------- colvars: Initializing the collective variables module, version 20091218. colvars: # analysis = off [default] colvars: # colvarsTrajFrequency = 1000 colvars: # colvarsRestartFrequency = 1000 colvars: # colvarsTrajAppend = off [default] colvars: The restart output state file will be "AmtB-smd01B.restart.colvars.state". colvars: The final output state file will be "AmtB-smd01B.colvars.state". colvars: The trajectory file will be "AmtB-smd01B.colvars.traj". colvars: ---------------------------------------------------------------------- colvars: Initializing a new collective variable. colvars: # name = restrain01 colvars: Initializing a new "distance projection on a plane" component. colvars: # componentCoeff = 1 [default] colvars: # componentExp = 1 [default] colvars: Initializing atom group "main". colvars: Atom group "main" defined, 1 initialized: total mass = 14.007. colvars: Initializing atom group "ref". colvars: Atom group "ref" defined, 383 initialized: total mass = 4600.21. colvars: # axis = ( 0 , 0 , 1 ) colvars: # oneSiteSystemForce = off [default] colvars: All components initialized. colvars: # width = 0.5 colvars: # lowerBoundary = 0 colvars: # lowerWallConstant = 100 colvars: # lowerWall = 0 [default] colvars: # upperBoundary = 8 colvars: # upperWallConstant = 100 colvars: # upperWall = 8 [default] colvars: # expandBoundaries = off [default] colvars: # extendedLagrangian = off [default] colvars: # outputValue = on [default] colvars: # outputVelocity = off [default] colvars: # outputSystemForce = off [default] colvars: # outputAppliedForce = off [default] colvars: ---------------------------------------------------------------------- colvars: Collective variables initialized, 1 in total. colvars: Collective variables biases initialized, 0 in total. colvars: ---------------------------------------------------------------------- colvars: Collective variables module initialized. colvars: ---------------------------------------------------------------------- Info: Found 349 unique exclusion lists needing 1152 bytes Info: Startup phase 7 took 0.295074 s, 163.609 MB of memory in use Info: Startup phase 8 took 0.000144958 s, 163.609 MB of memory in use Info: Finished startup at 5.46364 s, 163.609 MB of memory in use TCL: Running for 6000000 steps SMD 1259000 -15.8803 -9.9095 -7.31584 0 -0 36.074 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259000 -11245.1 264.2 542.717 264.2 -11331.2 -65.9043 548.975 -73.887 -12751.8 GPRESSURE: 1259000 1243.89 129.751 431.238 -35.0359 1093.02 -56.2058 584.413 -205.479 -754.245 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1259000 6299.6852 12264.4820 4970.5337 248.6712 -113327.4642 1262.5051 2.6808 0.0000 35215.8251 -53063.0810 308.5392 -88278.9061 -52878.2376 308.5392 -11776.0431 527.5577 454696.7403 -11776.0431 527.5577 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 7.79018 LDB: ============== END OF LOAD BALANCING =============== 7.79077 SMD 1259100 -15.458 -9.4766 -7.10421 0 0 -37.7936 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259100 -11358.7 36.7965 244.302 36.7965 -11476.9 -84.9816 257.077 -104.571 -13608.8 GPRESSURE: 1259100 902.728 -30.8857 245.241 -0.670659 939.673 -103.223 388.181 -54.1249 -1653.31 PRESSAVG: 1259100 664.989 -40.7581 127.109 -40.7581 701.374 -8.7825 136.369 -19.6841 -1365.8 GPRESSAVG: 1259100 657.277 -36.294 128.949 -42.8111 687.632 -21.7641 133.114 -20.4601 -1366.96 Info: Initial time: 16 CPUs 0.0226196 s/step 0.261801 days/ns 165.914 MB memory ENERGY: 1259100 6435.2579 12263.9326 4950.6286 270.6547 -113444.3671 1257.7415 2.4847 0.0000 35152.0260 -53111.6409 307.9802 -88263.6670 -52925.2422 309.5380 -12148.1042 63.0305 454523.9757 0.1879 -7.3490 LDB: ============= START OF LOAD BALANCING ============== 10.0623 LDB: TIME 10.0642 LOAD: AVG 1.38839 MAX 1.5979 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.13162 LDB: TIME 10.0648 LOAD: AVG 1.38839 MAX 1.38888 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 TorusLB 1.13162 LDB: TIME 10.0648 LOAD: AVG 1.38839 MAX 1.38888 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 TorusLB 1.13162 LDB: ============== END OF LOAD BALANCING =============== 10.0672 SMD 1259200 -15.8728 -8.92541 -6.82414 0 0 -135.434 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259200 -11763.2 103.755 381.931 103.755 -11823.8 183.895 393.875 164.784 -13894.8 GPRESSURE: 1259200 472.486 137.631 123.501 104.262 714.606 211.369 167.22 225.298 -1708.26 PRESSAVG: 1259200 747.905 11.0311 129.472 11.0311 795.214 28.8088 144.298 8.35597 -1467.82 GPRESSAVG: 1259200 744.721 12.7326 127.766 16.8334 791.218 31.4965 152.249 6.9759 -1466.01 Info: Initial time: 16 CPUs 0.0226972 s/step 0.262699 days/ns 167.055 MB memory ENERGY: 1259200 6406.7697 12326.8459 4984.4466 242.6109 -113672.4236 1302.6937 2.1289 0.0000 35289.8462 -53117.0817 309.1877 -88406.9280 -52928.8110 309.8082 -12493.9632 -173.7244 454782.0828 25.1000 23.3092 LDB: ============= START OF LOAD BALANCING ============== 12.319 LDB: TIME 12.32 LOAD: AVG 1.48708 MAX 1.54997 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21059 LDB: TIME 12.3202 LOAD: AVG 1.48708 MAX 1.54997 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21059 LDB: ============== END OF LOAD BALANCING =============== 12.3217 SMD 1259300 -15.8713 -8.70906 -6.87804 0 0 -117.057 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259300 -11701.8 327.356 -38.7012 327.356 -11155.9 99.0047 -28.3046 81.9188 -13227.6 GPRESSURE: 1259300 321.089 83.3848 -183.706 154.317 880.668 8.00596 -98.5988 -70.1324 -1240.99 PRESSAVG: 1259300 575.233 49.2651 183.442 49.2651 789.114 37.2084 194.564 20.7518 -1395.98 GPRESSAVG: 1259300 584.791 40.0265 187.709 47.7573 784.27 43.5697 196.754 9.2028 -1395.53 Info: Initial time: 16 CPUs 0.0224857 s/step 0.260251 days/ns 167.289 MB memory ENERGY: 1259300 6337.6472 12470.2085 4990.0792 236.3191 -113254.6890 1286.1763 1.5860 0.0000 34920.9827 -53011.6900 305.9559 -87932.6728 -52825.9235 309.2652 -12028.4109 -13.0782 455749.2860 -10.5435 -8.8225 LDB: ============= START OF LOAD BALANCING ============== 14.571 LDB: TIME 14.5721 LOAD: AVG 1.47369 MAX 1.523 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.19808 LDB: TIME 14.5723 LOAD: AVG 1.47369 MAX 1.523 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.19808 LDB: ============== END OF LOAD BALANCING =============== 14.5737 SMD 1259400 -15.6502 -8.95279 -7.07056 0 0 -50.5266 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259400 -11369.6 270.409 660.794 270.409 -11094.6 131.693 667.869 124.136 -14044.1 GPRESSURE: 1259400 849.603 204.688 628.222 208.333 971.415 250.532 717.002 -171.57 -1673.11 PRESSAVG: 1259400 652.494 43.3105 239.52 43.3105 768.254 39.0673 246.418 24.509 -1417.13 GPRESSAVG: 1259400 653.803 43.7678 238.777 30.5787 777.792 49.117 241.531 32.6718 -1416.37 Info: Benchmark time: 16 CPUs 0.0224823 s/step 0.260212 days/ns 167.289 MB memory ENERGY: 1259400 6384.7073 12289.4370 4968.0815 259.8801 -113702.7392 1424.6535 1.1260 0.0000 35372.2929 -53002.5610 309.9100 -88374.8539 -52819.2007 308.6791 -12169.4270 49.3016 454464.8652 1.2049 5.0748 SMD 1259500 -14.9824 -9.23693 -7.22461 0 -0 2.64199 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259500 -11789 433.093 208.416 433.093 -11677.3 115.05 211.202 103.977 -13959.3 GPRESSURE: 1259500 438.821 364.133 126.604 249.58 600.04 143.619 345.004 -16.1558 -1773.34 PRESSAVG: 1259500 687.36 136.306 300.752 136.306 810.328 61.47 307.906 50.1046 -1539.21 GPRESSAVG: 1259500 681.942 131.043 304.388 153.589 812.592 56.8281 304.693 53.2397 -1539.56 Info: Benchmark time: 16 CPUs 0.0226529 s/step 0.262187 days/ns 167.289 MB memory ENERGY: 1259500 6476.5518 12383.6576 4965.8197 256.7919 -113331.9367 1027.2518 1.1263 0.0000 35224.8388 -52995.8987 308.6181 -88220.7376 -52818.4185 310.1959 -12475.2143 -244.8273 455430.2328 -13.8400 -15.0074 SMD 1259600 -15.0027 -9.33234 -6.97763 0 0 -83.5018 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259600 -11530.1 9.13206 759.9 9.13206 -11511 -35.3462 769.519 -38.0242 -14086.2 GPRESSURE: 1259600 809.041 9.26462 347.211 80.7775 942.064 -27.8195 602.815 27.4567 -1715.66 PRESSAVG: 1259600 720.132 10.7804 255.171 10.7804 846.053 -14.2249 260.219 -16.3914 -1589.25 GPRESSAVG: 1259600 722.318 17.1117 249.323 2.77222 840.127 -19.1245 255.622 -16.4605 -1583.6 Info: Benchmark time: 16 CPUs 0.0226103 s/step 0.261694 days/ns 167.449 MB memory ENERGY: 1259600 6379.6696 12267.5502 4980.1733 233.1566 -113540.8853 1250.7472 2.0273 0.0000 35368.7721 -53058.7891 309.8792 -88427.5612 -52871.3434 309.3299 -12375.7573 11.8140 455386.7041 -7.6894 -7.0512 SMD 1259700 -15.1707 -9.05509 -6.85718 0 0 -125.696 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259700 -11951 150.737 673.231 150.737 -11657.1 167.585 688.05 173.456 -14678.4 GPRESSURE: 1259700 228.705 -106.23 452.421 122.376 293.214 -20.6273 774.344 246.46 -2279.72 PRESSAVG: 1259700 645.156 115.365 299.419 115.365 820.324 12.3605 313.094 13.6193 -1546.48 GPRESSAVG: 1259700 644.475 111.759 294.984 117.813 817.511 12.5002 315.845 11.4676 -1554.95 ENERGY: 1259700 6423.7189 12361.1790 4938.0214 242.0776 -112805.3007 780.5428 1.7545 0.0000 35055.6371 -53002.3694 307.1357 -88058.0065 -52819.8570 309.2014 -12762.1404 -585.9326 457039.4789 -27.0008 -30.9890 SMD 1259800 -15.124 -8.93102 -6.99831 0 0 -77.0148 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259800 -11660.1 77.342 430.039 77.342 -11036.3 -336.296 436.957 -337.867 -14167.8 GPRESSURE: 1259800 870.02 -26.4857 406.387 243.089 1350.19 -112.812 367.103 -80.9333 -1700.57 PRESSAVG: 1259800 618.061 70.4503 214.654 70.4503 818.13 15.1766 222.235 15.0883 -1369.03 GPRESSAVG: 1259800 622.582 65.2372 212.14 69.8569 812.663 14.1103 230.89 21.41 -1365.49 ENERGY: 1259800 6383.2071 12419.2855 4924.9784 242.4094 -113463.3151 1214.9961 1.5960 0.0000 35210.2583 -53066.5842 308.4904 -88276.8425 -52874.6455 308.9207 -12288.0710 173.2144 454530.4249 22.3885 23.2509 SMD 1259900 -14.9368 -8.88069 -7.10042 0 0 -41.8873 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1259900 -11281.1 -152.43 576.709 -152.43 -11219.9 177.746 580.805 178.995 -13447.8 GPRESSURE: 1259900 1062.21 -55.7745 211.252 48.2901 835.211 113.321 409 205.945 -1373.9 PRESSAVG: 1259900 554.283 64.795 156.906 64.795 799.802 43.2132 162.515 43.3522 -1275.67 GPRESSAVG: 1259900 548.598 73.5853 165.5 66.2784 801.057 38.1344 151.458 47.485 -1284.51 ENERGY: 1259900 6365.7467 12309.5576 5001.0380 233.0547 -113224.5498 1097.0763 1.7272 0.0000 35241.1773 -52975.1720 308.7613 -88216.3493 -52789.3038 309.3918 -11982.9141 174.5091 455239.7000 26.1370 21.7137 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1260000 -15.0816 -8.69017 -6.83399 0 0 -134.793 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1260000 -11723 134.158 492.994 134.158 -11324.7 106.274 503.894 106.988 -13503.8 GPRESSURE: 1260000 628.214 147.346 210.589 -13.9046 793.53 187.176 313.442 113.058 -1287.33 PRESSAVG: 1260000 514.867 26.6762 234.647 26.6762 820.893 5.54063 239.615 4.20093 -1353.75 GPRESSAVG: 1260000 518.997 25.5212 224.613 18.8806 826.421 0.252264 247.646 3.976 -1352.37 TIMING: 1260000 CPU: 22.8078, 0.0226081/step Wall: 22.8078, 0.0226081/step, 37.6739 hours remaining, 172.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260000 6516.0081 12348.4535 4943.4434 243.6119 -113517.6852 1289.5997 1.6720 0.0000 35266.3923 -52908.5043 308.9822 -88174.8965 -52725.9786 309.6438 -12183.8050 44.8062 454632.5509 -5.9962 -2.3162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1260000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1260000 WRITING COORDINATES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART VELOCITIES SMD 1260100 -15.5564 -8.4566 -6.62647 0 0 -207.233 PRESSURE: 1260100 -11028.8 0.0381188 217.095 0.0381187 -10798.9 -105.128 222.352 -103.607 -13322.7 GPRESSURE: 1260100 1199.93 -57.3844 14.9457 34.0144 1084.42 54.5391 150.514 -130.295 -1382.56 PRESSAVG: 1260100 522.591 72.0276 227.597 72.0276 790.022 1.72289 235.741 2.59692 -1351.66 GPRESSAVG: 1260100 523.963 62.2913 238.894 67.3022 787.42 12.3697 233.207 -8.87192 -1351.89 ENERGY: 1260100 6368.3948 12372.1268 4952.3376 239.4710 -113336.1317 1197.7431 1.2872 0.0000 35296.4270 -52908.3442 309.2453 -88204.7713 -52721.8223 310.2934 -11716.7899 300.5943 454337.5209 -13.0150 -13.5011 SMD 1260200 -15.7765 -9.22968 -7.00191 0 0 -77.1537 PRESSURE: 1260200 -12185.3 110.714 31.6749 110.714 -11096.6 -672.151 33.3274 -666.012 -13071.7 GPRESSURE: 1260200 289.934 -75.657 72.469 48.0927 657.221 -437.211 10.9914 -681.758 -1440.27 PRESSAVG: 1260200 579.203 -59.9781 202.765 -59.9781 717.491 -167.411 204.687 -162.374 -1357.44 GPRESSAVG: 1260200 576.111 -54.3669 203.595 -52.2826 722.046 -166.757 198.426 -152.297 -1356.43 ENERGY: 1260200 6392.2184 12223.0412 4951.6754 256.1552 -113212.1955 1248.0894 1.6572 0.0000 35156.9389 -52982.4199 308.0232 -88139.3588 -52791.9795 309.1576 -12117.8769 -164.3713 455691.4607 -20.2500 -19.4255 SMD 1260300 -15.7063 -9.88094 -7.51277 0 -0 99.969 PRESSURE: 1260300 -11418.2 476.505 69.8509 476.505 -11491.2 -264.652 69.4121 -263.712 -13302.6 GPRESSURE: 1260300 758.49 -26.3958 259.238 314.317 737.065 -161.505 252.516 -122.982 -1073.5 PRESSAVG: 1260300 588.399 3.90184 206.717 3.90184 601.431 -80.0184 208.801 -77.2593 -1262.84 GPRESSAVG: 1260300 587.636 -7.4433 203.804 3.04452 612.352 -73.729 223.913 -80.9285 -1265.62 ENERGY: 1260300 6401.0492 12348.7205 4936.9094 238.7062 -113087.0523 974.6976 1.5992 0.0000 35159.4855 -53025.8847 308.0455 -88185.3702 -52841.0477 309.1331 -12070.6892 140.6843 455485.4107 -24.3359 -21.8764 SMD 1260400 -15.955 -10.0341 -7.29448 0 -0 23.7912 PRESSURE: 1260400 -11115.6 138.67 70.5673 138.67 -11650.1 -228.946 73.3403 -224.903 -13823.6 GPRESSURE: 1260400 946.295 170.931 203.369 -48.1004 696.705 -50.1707 -10.4806 -188.128 -1469.02 PRESSAVG: 1260400 653.172 16.9546 171.141 16.9546 682.785 55.9695 171.791 60.0599 -1391.41 GPRESSAVG: 1260400 654.865 24.0932 176.953 15.372 672.525 56.863 158.541 64.6301 -1385.84 ENERGY: 1260400 6484.9668 12229.2134 4946.2728 271.3967 -113576.5873 1307.0549 1.7944 0.0000 35269.3200 -53066.5684 309.0078 -88335.8883 -52884.4436 308.6361 -12196.4161 57.9938 454742.2028 -18.4849 -19.4844 SMD 1260500 -15.6825 -9.2503 -6.88626 0 0 -118.371 PRESSURE: 1260500 -11381 15.8687 133.893 15.8687 -11629.3 49.9962 145.109 65.2239 -14022.8 GPRESSURE: 1260500 740.159 -229.185 207.986 -143.674 500.675 179.991 315.225 140.604 -1635.14 PRESSAVG: 1260500 711.277 -119.932 247.227 -119.932 572.945 -69.1491 252.874 -60.5999 -1329.59 GPRESSAVG: 1260500 703.776 -115.359 239.415 -120.622 572.758 -77.2249 256.561 -56.4352 -1329.44 ENERGY: 1260500 6374.5445 12315.3154 4914.3106 236.2099 -113549.2089 1244.4889 3.0615 0.0000 35345.5051 -53115.7731 309.6753 -88461.2782 -52924.0213 309.2665 -12344.3406 -131.4372 455020.9206 -15.1237 -17.6345 SMD 1260600 -15.079 -8.71904 -6.92878 0 0 -103.948 PRESSURE: 1260600 -11716.3 -32.8855 362.429 -32.8855 -11505.8 321.908 374.701 332.572 -13608.8 GPRESSURE: 1260600 386.83 -13.7771 170.535 42.7784 564.615 283.87 277.403 233.701 -1454.8 PRESSAVG: 1260600 623.696 -53.0864 203.483 -53.0864 679.279 -108.603 216.957 -97.2925 -1272.72 GPRESSAVG: 1260600 631.808 -43.4508 205.883 -44.9682 680.202 -110.279 220.655 -103.82 -1276.04 ENERGY: 1260600 6392.7651 12300.5841 5019.3110 266.7228 -113337.7098 1032.0532 3.4615 0.0000 35098.8768 -53223.9354 307.5145 -88322.8122 -53042.5816 308.7776 -12276.9796 -167.7841 455742.6881 10.0848 11.9911 SMD 1260700 -14.8571 -8.54065 -6.90402 0 0 -112.897 PRESSURE: 1260700 -10940.9 -213.409 393.669 -213.409 -11222.4 -15.053 402.419 -4.0154 -13155.3 GPRESSURE: 1260700 739.723 -35.2347 228.363 -43.972 895.555 -9.60094 79.6582 216.431 -1058.63 PRESSAVG: 1260700 639.635 -19.9789 154.652 -19.9789 655.202 1.53878 165.196 14.7551 -1244.15 GPRESSAVG: 1260700 633.268 -21.2811 157.794 -24.324 661.064 3.19865 164.759 10.2372 -1244.98 ENERGY: 1260700 6299.0221 12343.3045 4964.8077 259.6652 -113521.1156 1261.1279 1.9504 0.0000 35087.9732 -53303.2646 307.4190 -88391.2377 -53115.5402 308.1833 -11772.8462 192.2157 455584.0940 16.8943 16.4514 SMD 1260800 -15.4043 -8.88302 -6.77199 0 0 -159.111 PRESSURE: 1260800 -11196.5 -205.44 210.055 -205.44 -11564.8 -102.325 208.191 -96.0468 -13240.5 GPRESSURE: 1260800 576.312 -182.055 120.873 -130.593 453.459 -187.444 126.769 -161.379 -1270.64 PRESSAVG: 1260800 681.694 -140.431 246.17 -140.431 630.473 -11.5072 250.127 -5.17725 -1279.37 GPRESSAVG: 1260800 691.934 -137.371 235.847 -147.131 628.427 -9.39654 249.255 -6.87608 -1273.06 ENERGY: 1260800 6368.7337 12183.7209 5005.7049 240.4360 -113603.2246 1211.4782 0.5089 0.0000 35386.6174 -53206.0245 310.0355 -88592.6419 -53014.6950 307.9227 -12000.5867 -80.2912 455852.1898 10.9320 15.7678 SMD 1260900 -15.0219 -9.03963 -7.3876 0 -0 54.4017 PRESSURE: 1260900 -10901.6 101.807 263.831 101.807 -11816.9 22.9361 253.227 29.314 -13406.8 GPRESSURE: 1260900 1170.34 138.673 171.553 8.08515 517.851 230.907 236.334 13.1682 -1255.33 PRESSAVG: 1260900 743.79 -36.0108 224.86 -36.0108 715.445 -66.1263 219.009 -58.5911 -1420.13 GPRESSAVG: 1260900 745.659 -40.0438 232.461 -41.9972 722.037 -68.642 226.163 -61.1907 -1417.37 ENERGY: 1260900 6376.8080 12325.5110 4987.2652 247.0281 -113644.4895 1495.9205 0.8778 0.0000 35054.2780 -53156.8010 307.1238 -88211.0790 -52968.0438 308.8762 -12041.7630 144.2876 455019.7655 13.0348 16.7764 SMD 1261000 -15.0861 -8.82246 -7.23652 0 -0 1.57023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1261000 -11903.8 -232.857 667.942 -232.857 -12203.6 -178.071 661.894 -166.274 -13451.1 GPRESSURE: 1261000 814.876 -174.148 527.755 -29.2825 618.206 -165.104 521.865 -84.7474 -1048.48 PRESSAVG: 1261000 703.864 29.6994 219.862 29.6994 638.335 -84.4337 210.734 -75.9111 -1320.94 GPRESSAVG: 1261000 708.812 32.2042 216.493 37.8267 638.282 -84.8762 206.264 -72.3512 -1319.13 TIMING: 1261000 CPU: 45.5689, 0.022761/step Wall: 45.5689, 0.022761/step, 37.9224 hours remaining, 172.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1261000 6440.9439 12130.7466 4993.8992 255.1425 -113429.3135 1260.0454 1.2467 0.0000 35110.4788 -53236.8104 307.6162 -88347.2892 -53052.4353 308.7834 -12519.5193 128.2007 455261.4962 7.0847 9.3206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1261000 WRITING COORDINATES TO DCD FILE AT STEP 1261000 WRITING COORDINATES TO RESTART FILE AT STEP 1261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1261000 FINISHED WRITING RESTART VELOCITIES SMD 1261100 -15.3017 -8.8727 -6.54409 0 0 -239.324 PRESSURE: 1261100 -12271.8 -257.633 288.922 -257.633 -11853.1 9.22306 287.586 16.7547 -14089.7 GPRESSURE: 1261100 341.931 -273.257 147.024 -217.748 892.312 39.6506 137.627 -148.457 -1611.62 PRESSAVG: 1261100 649.384 -17.2449 75.6046 -17.2449 715.458 84.3032 73.1257 93.4827 -1320.58 GPRESSAVG: 1261100 648.261 -13.7142 81.0057 -13.78 704.698 91.3406 70.0788 87.4751 -1328.94 ENERGY: 1261100 6525.1379 12283.0155 4978.9982 257.0459 -113635.0365 1242.5811 1.1946 0.0000 35026.1175 -53320.9458 306.8771 -88347.0633 -53139.6421 308.8096 -12738.1979 -125.7924 455970.5571 14.7523 8.0050 SMD 1261200 -15.7668 -9.37369 -6.50013 0 0 -254.942 PRESSURE: 1261200 -11847 -184.169 276.398 -184.169 -12205.6 -194.154 273.247 -186.693 -13706.8 GPRESSURE: 1261200 561.622 -42.1103 203.204 -85.6686 493.948 -200.652 147.798 -322.976 -1184.96 PRESSAVG: 1261200 741.156 -18.1773 108.874 -18.1773 589.859 16.2114 104.593 23.4676 -1294.05 GPRESSAVG: 1261200 727.444 -29.4509 104.573 -26.0415 595.32 8.74947 103.115 26.3034 -1301.28 ENERGY: 1261200 6387.0632 12259.9416 4976.2953 257.1919 -113846.6567 1450.4329 1.0714 0.0000 35066.2425 -53448.4179 307.2286 -88514.6604 -53258.5549 308.6208 -12586.4933 -43.1287 455756.1289 12.3212 7.1618 SMD 1261300 -16.226 -9.57962 -7.25962 0 -0 8.55113 PRESSURE: 1261300 -12452.2 -103.262 383.268 -103.262 -11997.2 121.989 378.421 129.006 -13665.7 GPRESSURE: 1261300 209.361 53.7119 203.56 100.352 345.263 35.5112 495.113 94.0529 -1437.68 PRESSAVG: 1261300 713.099 41.2016 135.951 41.2016 593.48 3.69415 133.804 12.2517 -1273.21 GPRESSAVG: 1261300 715.51 36.9654 138.074 41.8223 590.493 -5.27456 125.436 13.5869 -1266.35 ENERGY: 1261300 6414.0420 12277.4346 4928.5105 239.8862 -113518.0474 1034.6878 1.0163 0.0000 35153.0533 -53469.4166 307.9892 -88622.4700 -53284.9626 308.2559 -12705.0766 -294.3525 455487.3270 11.1234 13.2172 SMD 1261400 -15.8741 -9.24211 -7.5456 0 -0 107.554 PRESSURE: 1261400 -11499.4 7.60263 169.054 7.60263 -11889.9 163.5 170.99 173.149 -13210.7 GPRESSURE: 1261400 878.534 9.90152 38.5504 146.389 764.516 203.887 162.291 217.058 -1281.07 PRESSAVG: 1261400 639.415 -38.2072 241.54 -38.2072 597.388 -108.436 240.051 -102.088 -1169.6 GPRESSAVG: 1261400 640.355 -31.0545 240.031 -29.7575 596.204 -92.5394 243.189 -106.653 -1176.4 ENERGY: 1261400 6340.0435 12206.4360 5013.5455 248.1941 -113657.7419 1249.0038 0.7334 0.0000 35040.4178 -53559.3679 307.0023 -88599.7857 -53371.5132 307.2656 -12199.9695 120.6603 454074.5604 22.4006 20.0540 SMD 1261500 -15.7368 -8.86282 -6.76433 0 0 -164.204 PRESSURE: 1261500 -11712.9 254.958 408.167 254.958 -11717.8 214.445 414.977 207.789 -12850.6 GPRESSURE: 1261500 575.982 218.049 336.27 248.138 328.238 32.4516 206.674 -9.18529 -1374.32 PRESSAVG: 1261500 708.359 69.1522 217.433 69.1522 671.167 -29.9506 220.555 -28.6863 -1317.37 GPRESSAVG: 1261500 706.203 71.5135 212.962 62.7011 673.268 -39.8233 222.192 -23.3911 -1314.84 ENERGY: 1261500 6224.3623 12286.7698 4934.8729 269.0687 -113778.7146 1201.7283 1.0392 0.0000 35271.9200 -53588.9534 309.0306 -88860.8734 -53402.8073 307.8695 -12093.7485 -156.7004 455136.0474 20.7175 21.5450 SMD 1261600 -15.524 -9.24783 -6.23727 0 0 -347.648 PRESSURE: 1261600 -11707.7 -138.711 463.412 -138.711 -11226.6 -298.997 466.684 -294.386 -13054 GPRESSURE: 1261600 649.036 -116.263 399.927 -100.063 836.909 -97.5783 238.692 -274.684 -911.977 PRESSAVG: 1261600 626.449 -2.1916 120.43 -2.1916 745.46 -138.699 125.85 -136.576 -1329.37 GPRESSAVG: 1261600 629.853 -5.05126 128.592 -0.511505 743.324 -131.842 121.625 -132.068 -1320.82 ENERGY: 1261600 6361.3820 12108.7367 4909.1777 238.5942 -113846.5762 1460.5854 0.9965 0.0000 35167.5324 -53599.5714 308.1160 -88767.1038 -53421.4424 307.9945 -11996.1067 191.3228 454395.4297 14.1788 17.4520 SMD 1261700 -15.3866 -9.37831 -6.90606 0 0 -115.663 PRESSURE: 1261700 -11016.4 -146.345 216.267 -146.345 -10492.7 -297.238 212.324 -288.278 -12975.9 GPRESSURE: 1261700 1243.82 29.8148 235.57 -56.8423 1399.54 -292.617 168.219 -92.3955 -848.926 PRESSAVG: 1261700 605.979 -47.0311 156.407 -47.0311 681.366 -120.567 159.317 -117.462 -1261.42 GPRESSAVG: 1261700 607.222 -45.6793 151.057 -45.0107 685.326 -134.98 161.461 -114.704 -1267.35 ENERGY: 1261700 6412.8961 12263.4214 4923.8487 251.7924 -113616.8324 1294.4659 1.2204 0.0000 34911.2525 -53557.9350 305.8707 -88469.1876 -53379.5938 307.6946 -11495.0122 598.1454 454353.9365 8.6434 8.3983 SMD 1261800 -15.4194 -9.03567 -7.66519 0 -0 147.71 PRESSURE: 1261800 -11729.4 134.327 -51.9292 134.327 -11433.3 -18.7503 -59.8961 -4.59989 -14029.1 GPRESSURE: 1261800 318.449 44.4916 21.3733 63.1199 722.797 3.15864 120.383 -135.425 -1950.58 PRESSAVG: 1261800 664.92 -8.38524 125.426 -8.38524 755.85 -93.6441 117.965 -84.3394 -1401.23 GPRESSAVG: 1261800 668.982 -10.347 118.169 -6.27583 754.668 -77.0837 130.189 -89.7806 -1396.88 ENERGY: 1261800 6462.0876 12346.7246 4937.3440 252.6914 -113445.6648 1074.8899 1.4008 0.0000 34844.4635 -53526.0630 305.2855 -88370.5265 -53345.2406 307.6623 -12397.2871 -303.1115 454377.0657 6.5127 8.9241 SMD 1261900 -15.9767 -8.90666 -6.66507 0 0 -200.074 PRESSURE: 1261900 -11144.3 234.571 413.222 234.571 -11657.9 175.589 415.826 176.429 -13181.9 GPRESSURE: 1261900 1222.1 130.094 407.953 176.168 901.472 7.3139 345.665 -48.7838 -784.536 PRESSAVG: 1261900 760.909 36.6152 72.4391 36.6152 687.884 0.904192 67.7264 10.4635 -1438.9 GPRESSAVG: 1261900 752.971 29.383 85.7917 41.421 693.693 2.40844 51.3957 15.0431 -1429.94 ENERGY: 1261900 6348.5141 12212.5947 4923.1717 227.5323 -113578.9050 1153.9486 0.7360 0.0000 35127.8298 -53584.5777 307.7682 -88712.4075 -53403.8491 307.4285 -11994.6974 446.3462 454053.9574 3.2966 5.5749 SMD 1262000 -15.7942 -9.09977 -6.23255 0 0 -350.679 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1262000 -12203.3 -144.148 359.048 -144.148 -12300.5 -169.66 377.158 -175.632 -14084.3 GPRESSURE: 1262000 210.91 81.0415 221.477 -48.6725 -3.72233 -268.793 350.081 -146.168 -1749.54 PRESSAVG: 1262000 748.067 56.0194 179.871 56.0194 594.094 -113.953 191.299 -118.218 -1294.53 GPRESSAVG: 1262000 749.523 61.6946 174.76 50.7561 582.479 -128.046 191.21 -119.323 -1305.03 TIMING: 1262000 CPU: 68.3781, 0.0228092/step Wall: 68.3781, 0.0228092/step, 37.9964 hours remaining, 172.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1262000 6375.5078 12352.8571 4908.0209 255.6149 -113555.4991 990.1418 1.7932 0.0000 35139.7200 -53531.8434 307.8724 -88671.5634 -53341.5636 307.7714 -12862.7301 -514.1186 454892.2580 15.8781 8.9896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1262000 WRITING COORDINATES TO DCD FILE AT STEP 1262000 WRITING COORDINATES TO RESTART FILE AT STEP 1262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1262000 FINISHED WRITING RESTART VELOCITIES SMD 1262100 -15.3089 -8.91495 -6.91381 0 0 -114.358 PRESSURE: 1262100 -12064.1 5.47449 351.915 5.47449 -11673.4 -192.076 365.495 -200.702 -14072.3 GPRESSURE: 1262100 513.035 72.9256 258.912 10.1329 598.868 56.0667 303.11 -0.811067 -1570.74 PRESSAVG: 1262100 674.073 -19.8238 115.511 -19.8238 582.595 -121.043 130.38 -129.16 -1279.51 GPRESSAVG: 1262100 678.386 -16.303 116.118 -27.8947 584.719 -112.485 139.362 -134.018 -1280.52 ENERGY: 1262100 6406.1516 12157.9833 4987.2732 264.7863 -113592.2692 1139.6101 1.9272 0.0000 35128.8408 -53505.6967 307.7771 -88634.5375 -53321.6780 307.9554 -12603.2612 -152.9453 454614.1199 -7.6146 -5.8036 SMD 1262200 -15.6669 -9.14442 -7.64343 0 -0 138.759 PRESSURE: 1262200 -11188.5 -30.6242 61.0732 -30.6242 -11446.3 -327.792 66.6087 -333.01 -13348.4 GPRESSURE: 1262200 875.851 22.3033 -20.4075 -28.06 584.337 -247.564 68.4313 -260.182 -1315.15 PRESSAVG: 1262200 617.601 -75.2846 211.969 -75.2846 658.103 -141.072 223.744 -148.39 -1229.83 GPRESSAVG: 1262200 617.843 -70.3054 210.041 -69.9192 654.589 -133.365 223.514 -146.741 -1228.51 ENERGY: 1262200 6456.9175 12116.4237 5012.3102 259.2646 -113518.9200 1083.9644 2.3206 0.0000 35156.7171 -53431.0019 308.0213 -88587.7190 -53249.2922 308.1201 -11994.3961 48.3443 454473.5351 15.2905 14.6402 SMD 1262300 -15.9022 -9.2027 -7.35039 0 -0 36.6112 PRESSURE: 1262300 -11330.3 -175.98 -40.4849 -175.98 -12091 -223.286 -33.2089 -238.718 -13342.5 GPRESSURE: 1262300 586.774 -131.35 -195.898 -131.919 344.887 -31.9735 -57.8916 -117.912 -1534.19 PRESSAVG: 1262300 730.431 24.4228 20.8182 24.4228 523.485 -65.3213 25.4318 -75.0152 -1225.57 GPRESSAVG: 1262300 728.299 27.1213 17.0793 20.5926 526.387 -75.2759 32.8713 -73.3879 -1228.8 ENERGY: 1262300 6289.5789 12264.3679 4989.5667 230.9421 -113254.8504 976.6841 2.5267 0.0000 34974.0588 -53527.1251 306.4210 -88501.1839 -53339.6149 307.2895 -12254.6105 -200.8434 454801.2993 9.4476 8.6279 SMD 1262400 -15.6577 -9.02533 -6.71742 0 0 -183.625 PRESSURE: 1262400 -11244.6 134.234 -95.168 134.234 -11439.4 -125.584 -87.3042 -129.675 -12546.1 GPRESSURE: 1262400 1122.1 78.984 9.71438 113.788 970.031 -2.04522 -210.938 -193.744 -486.324 PRESSAVG: 1262400 696.086 -89.5052 -37.4173 -89.5052 543.162 57.7879 -30.5597 48.4394 -1262.46 GPRESSAVG: 1262400 700.929 -91.1741 -33.3996 -80.1452 544.091 58.3514 -27.1954 46.4685 -1260.47 ENERGY: 1262400 6423.5971 12173.2280 4974.3126 249.5473 -113940.5574 1559.1237 1.6386 0.0000 35030.2086 -53528.9015 306.9129 -88559.1100 -53353.4349 308.5713 -11743.3598 535.2680 453680.4380 -7.7360 -5.1493 SMD 1262500 -15.4652 -8.65034 -6.40958 0 0 -290.916 PRESSURE: 1262500 -11661.7 53.1942 -59.113 53.1942 -11074.1 163.689 -50.5493 153.666 -13821.9 GPRESSURE: 1262500 492.623 -114.711 -16.9577 -35.5435 1113.27 19.1058 -67.8865 -89.0306 -1505.09 PRESSAVG: 1262500 752.109 -47.781 80.4 -47.781 626.267 91.8194 89.1442 81.4098 -1383.23 GPRESSAVG: 1262500 741.31 -56.0293 83.6151 -53.2059 631.877 90.2379 78.1149 80.689 -1374.08 ENERGY: 1262500 6466.8383 12136.9801 4921.0373 252.8287 -113826.7541 1365.0531 2.0730 0.0000 35178.4298 -53503.5140 308.2115 -88681.9437 -53320.4854 308.1717 -12185.8842 33.6031 454270.7638 -1.6189 -0.2970 SMD 1262600 -14.9766 -8.6496 -7.17994 0 0 -23.6433 PRESSURE: 1262600 -11633.2 -93.944 -424.458 -93.944 -11850 135.583 -410.34 116.324 -13493.9 GPRESSURE: 1262600 727.931 -20.1171 -301.493 26.8319 503.951 82.8215 -326.828 -62.1391 -1493.42 PRESSAVG: 1262600 681.12 -76.4541 -21.6937 -76.4541 785.299 -28.8823 -11.6537 -40.0938 -1413.63 GPRESSAVG: 1262600 689.864 -72.2524 -20.1884 -75.862 778.777 -30.1624 -3.58744 -26.3496 -1416.28 ENERGY: 1262600 6505.8654 12294.9260 4950.1240 248.8611 -113515.8535 1032.8070 3.0381 0.0000 34936.3361 -53543.8959 306.0904 -88480.2320 -53369.8361 307.7400 -12325.7144 -87.1784 454190.3984 17.5971 17.4518 SMD 1262700 -15.3502 -9.36107 -6.89861 0 0 -121.725 PRESSURE: 1262700 -11499.7 -286.463 -155.703 -286.463 -12250.3 -56.5621 -141.484 -66.351 -13701.8 GPRESSURE: 1262700 654.708 -105.875 64.6431 -5.50318 347.843 -105.552 137.371 -177.454 -1662.78 PRESSAVG: 1262700 800.403 -49.1368 -18.3386 -49.1368 626.265 73.5361 -2.25695 60.4577 -1404.31 GPRESSAVG: 1262700 797.804 -50.4697 -21.8312 -44.0218 635.875 78.3041 6.40451 51.5155 -1415.65 ENERGY: 1262700 6463.8413 12132.0113 4915.0570 239.8632 -113410.2917 1162.8436 3.4600 0.0000 34914.4370 -53578.7784 305.8986 -88493.2154 -53392.0132 307.5575 -12483.9531 -220.0774 454173.7364 7.4535 6.0093 SMD 1262800 -15.7276 -9.93552 -6.9902 0 0 -90.2535 PRESSURE: 1262800 -11463.4 15.6706 45.8429 15.6706 -11488.6 94.8931 53.7915 80.3454 -13618.1 GPRESSURE: 1262800 662.558 44.2964 26.8278 211.214 733.511 100.815 199.901 227.415 -1383.91 PRESSAVG: 1262800 736.732 -114.337 -20.5005 -114.337 554.208 5.73377 -8.15844 -6.34037 -1378.96 GPRESSAVG: 1262800 735.934 -121.201 -19.8932 -103.195 551.205 1.59733 -26.0025 -11.1295 -1373.75 ENERGY: 1262800 6410.3273 12261.7702 4953.4989 249.8501 -113738.8617 1222.2111 2.1242 0.0000 34991.9898 -53647.0902 306.5781 -88639.0800 -53464.4056 307.2842 -12190.0456 4.0514 454313.2338 -29.3398 -28.8702 SMD 1262900 -15.5684 -9.44619 -7.3576 0 -0 37.0324 PRESSURE: 1262900 -11837.6 72.0725 -266.821 72.0725 -11865.8 -127.178 -265.054 -143.081 -13424.9 GPRESSURE: 1262900 644.193 161.493 -64.849 166.56 464.857 113.049 -3.39429 -72.4405 -1361.49 PRESSAVG: 1262900 645.815 -13.9169 9.82317 -13.9169 568.059 31.8216 11.3679 15.8245 -1255.36 GPRESSAVG: 1262900 644.573 -9.93973 7.89301 -34.5646 572.557 45.9495 8.21843 21.7778 -1252.64 ENERGY: 1262900 6449.0405 12190.6313 4926.0709 249.4738 -113703.2007 1334.5218 1.8580 0.0000 34911.1896 -53640.4147 305.8701 -88551.6043 -53451.6631 307.3895 -12376.0894 -84.1462 454471.3591 -13.8287 -11.8376 SMD 1263000 -15.3521 -8.73922 -6.67246 0 0 -201.329 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1263000 -11708.6 -331.847 -239.905 -331.847 -11968.9 -307.035 -230.098 -323.69 -13235.7 GPRESSURE: 1263000 622.679 -160.902 -210.814 -399.439 505.24 -36.2278 24.5396 -148.69 -1315.82 PRESSAVG: 1263000 606.021 -0.92828 -28.1341 -0.92828 675.175 89.0675 -19.3174 74.0893 -1271.39 GPRESSAVG: 1263000 616.743 2.48752 -39.2169 4.68718 665.668 77.5734 -7.19549 79.4685 -1271.48 TIMING: 1263000 CPU: 91.1249, 0.0227467/step Wall: 91.1248, 0.0227467/step, 37.886 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1263000 6317.3407 12164.1658 4893.1845 248.2566 -113548.7813 1088.1008 1.9279 0.0000 35140.2213 -53695.5837 307.8768 -88835.8050 -53506.4006 307.1417 -12304.3881 -62.6322 454588.3929 3.2690 3.6451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1263000 WRITING COORDINATES TO DCD FILE AT STEP 1263000 WRITING COORDINATES TO RESTART FILE AT STEP 1263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1263000 FINISHED WRITING RESTART VELOCITIES SMD 1263100 -15.5814 -8.57418 -6.45037 0 0 -278.831 PRESSURE: 1263100 -11695.2 -231.041 -225.215 -231.041 -11938.3 -362.294 -214.834 -376.149 -13961 GPRESSURE: 1263100 314.28 -103.988 -85.3685 -351.595 508.367 -386.765 -202.693 -383.987 -1884.19 PRESSAVG: 1263100 707.865 25.0976 1.07168 25.0976 650.075 -71.9777 12.3086 -85.2547 -1326.87 GPRESSAVG: 1263100 696.143 34.2278 23.2216 21.0584 654.916 -59.1127 8.46238 -96.609 -1331.04 ENERGY: 1263100 6388.7229 12205.0366 4955.5877 246.7589 -113723.4660 1268.5199 1.9387 0.0000 35022.0945 -53634.8068 306.8418 -88656.9014 -53447.4848 307.1792 -12531.5378 -353.8489 454757.8676 10.3566 6.6718 SMD 1263200 -15.3599 -8.49631 -7.08307 0 0 -59.3805 PRESSURE: 1263200 -11306.9 73.0137 -108.903 73.0137 -11861 -0.536445 -96.9127 -12.7698 -13328.5 GPRESSURE: 1263200 918.936 128.487 17.4849 -88.2912 842.655 35.0355 80.465 11.5215 -1203.68 PRESSAVG: 1263200 760.496 14.3737 4.72225 14.3737 568.096 71.2026 17.5728 58.0121 -1331.1 GPRESSAVG: 1263200 759.255 4.92022 -8.51607 18.7609 573.673 67.6994 20.577 57.7335 -1323.88 ENERGY: 1263200 6281.7769 12152.3287 4962.1660 269.0397 -113566.0216 1251.8914 1.7708 0.0000 34978.6879 -53668.3602 306.4615 -88647.0481 -53482.8994 307.1448 -12165.4616 185.9716 454532.6214 -0.8360 3.0156 LDB: ============= START OF LOAD BALANCING ============== 103.287 LDB: ============== END OF LOAD BALANCING =============== 103.288 SMD 1263300 -15.3963 -8.66751 -7.11796 0 0 -47.6075 PRESSURE: 1263300 -12107 -193.72 -315.072 -193.72 -12107.3 -260.591 -308.908 -268.875 -13138.4 GPRESSURE: 1263300 523.385 -78.2072 20.4659 -306.418 618.212 65.5661 56.3866 -85.1461 -1239.04 PRESSAVG: 1263300 628.074 -83.8936 -73.4799 -83.8936 752.198 18.2511 -63.0579 7.37551 -1334.6 GPRESSAVG: 1263300 633.744 -82.3715 -69.4277 -82.8302 744.199 15.9723 -71.6596 5.93662 -1337.23 ENERGY: 1263300 6425.7362 12283.5448 4969.2586 238.9228 -113548.5813 1056.5685 1.3979 0.0000 34896.1509 -53677.0017 305.7384 -88573.1525 -53492.9291 306.5219 -12450.8951 -32.4801 454411.0171 15.2252 13.5725 LDB: ============= START OF LOAD BALANCING ============== 105.567 LDB: TIME 105.568 LOAD: AVG 1.48804 MAX 1.56983 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.20949 LDB: TIME 105.568 LOAD: AVG 1.48804 MAX 1.55883 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.20949 LDB: ============== END OF LOAD BALANCING =============== 105.57 SMD 1263400 -15.4123 -8.92664 -7.16841 0 0 -30.4293 PRESSURE: 1263400 -11364.9 -115.33 -341.729 -115.33 -11698.1 -243.759 -337.164 -255.174 -13416.2 GPRESSURE: 1263400 897.618 -133.39 45.4628 9.07066 811.981 6.73685 130.737 -40.0974 -1390.05 PRESSAVG: 1263400 571.332 -120.381 -116.693 -120.381 796.091 -6.39154 -111.682 -16.6023 -1352.87 GPRESSAVG: 1263400 571.418 -125.182 -112.777 -116.249 787.407 -10.6951 -107.292 -17.0182 -1354.04 ENERGY: 1263400 6402.4683 12061.1122 4993.5673 257.8679 -113712.3266 1295.4668 1.2211 0.0000 35123.1531 -53577.4699 307.7272 -88700.6231 -53393.3212 307.7519 -12159.7194 106.5152 454790.8256 4.8512 1.5940 SMD 1263500 -15.4926 -8.74307 -7.16285 0 0 -32.706 PRESSURE: 1263500 -11837.9 -237.555 -295.414 -237.555 -11637.9 -289.855 -285.82 -301.96 -12851.2 GPRESSURE: 1263500 555.553 -59.1294 8.30485 -78.7678 864.394 -164.678 -104.974 -38.0554 -725.462 PRESSAVG: 1263500 644.034 -59.4979 17.3568 -59.4979 603.625 -77.2345 24.0651 -87.7664 -1333.17 GPRESSAVG: 1263500 638.246 -57.1049 6.3501 -74.2493 620.407 -83.6636 23.793 -86.4431 -1326.7 ENERGY: 1263500 6327.8130 12154.3630 4953.7153 263.5668 -113726.9247 1366.3496 1.0062 0.0000 35106.8487 -53553.2621 307.5844 -88660.1108 -53366.5582 307.6663 -12108.9905 231.4951 455169.4479 -28.5027 -22.6815 SMD 1263600 -15.5966 -8.03184 -6.81702 0 0 -153.193 PRESSURE: 1263600 -12153.1 -158.104 -4.99818 -158.104 -11987.4 -45.302 0.741289 -62.742 -13417.1 GPRESSURE: 1263600 590.637 -53.4733 7.51845 -13.659 409.911 -19.6597 -66.7033 -125.505 -1211.08 PRESSAVG: 1263600 536.715 -115.149 -1.97371 -115.149 572.934 -89.203 4.58322 -104.076 -1216.82 GPRESSAVG: 1263600 542.347 -111.146 5.86834 -105.876 562.665 -81.6411 -8.48426 -101.033 -1220.68 ENERGY: 1263600 6339.1799 12166.1092 4921.8701 249.2141 -113397.4632 1019.3919 0.8372 0.0000 35102.9754 -53597.8855 307.5504 -88700.8608 -53413.0867 306.8322 -12519.1966 -70.1788 455327.9006 -35.7246 -38.5574 SMD 1263700 -15.0859 -8.10048 -6.60587 0 0 -226.895 PRESSURE: 1263700 -12189.4 -127.106 252.224 -127.106 -12178.9 -89.1921 257.145 -117.443 -13229.1 GPRESSURE: 1263700 505.25 -110.134 261.097 5.26311 28.8532 -364.279 25.5186 -317.118 -1364.2 PRESSAVG: 1263700 554.033 -3.02732 -36.2154 -3.02732 683.635 -188.63 -31.2559 -213.092 -1117.63 GPRESSAVG: 1263700 558.236 0.759714 -32.696 -3.34307 677.566 -189.42 -24.6481 -218.361 -1124.87 ENERGY: 1263700 6412.7148 12366.4159 4960.6847 243.2386 -113484.7393 1126.0090 1.6106 0.0000 34870.1723 -53503.8933 305.5108 -88374.0657 -53319.7106 307.3953 -12532.4676 -276.7003 455326.9878 40.0124 36.9757 SMD 1263800 -14.7938 -8.80187 -7.04113 0 0 -76.035 PRESSURE: 1263800 -11424.4 204.918 28.2095 204.918 -11764 -145.317 26.6108 -174.76 -12926 GPRESSURE: 1263800 1077.19 274.205 200.825 93.0681 562.93 -290.26 218.401 -119.404 -999.081 PRESSAVG: 1263800 614.208 -34.8686 -24.8087 -34.8686 483.048 -148.804 -25.2751 -176.063 -1095.44 GPRESSAVG: 1263800 609.813 -45.7798 -25.9881 -34.6924 489.546 -153.596 -26.5267 -172.649 -1098.24 ENERGY: 1263800 6367.8413 12228.8814 4963.1638 247.5586 -113755.0485 1436.9875 2.5068 0.0000 35021.6870 -53486.4220 306.8382 -88508.1090 -53301.7224 308.1306 -12038.1235 213.6805 454569.3881 0.6066 0.3714 SMD 1263900 -14.8947 -9.37876 -6.98376 0 0 -96.3101 PRESSURE: 1263900 -11872.7 -32.2071 15.9337 -32.2071 -11720.3 -256.557 19.0831 -276.269 -12919 GPRESSURE: 1263900 462.14 -105.412 196.793 52.1661 425.425 -291.031 230.031 -244.715 -1054.03 PRESSAVG: 1263900 620.981 4.90353 -0.854196 4.90353 608.341 -176.513 -0.812105 -201.057 -1122.97 GPRESSAVG: 1263900 613.151 13.7801 -6.45336 3.32178 608.539 -172.616 9.36459 -205.981 -1119.66 ENERGY: 1263900 6396.2130 12281.4403 4992.4764 238.2602 -113745.6892 1327.0035 1.4521 0.0000 34981.5809 -53527.2627 306.4869 -88508.8436 -53345.7239 308.0054 -12170.6736 -55.4875 454908.6817 35.4511 34.0096 SMD 1264000 -15.4687 -9.65871 -6.35353 0 0 -315.598 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1264000 -12116 220.423 94.3424 220.423 -12018.8 -278.515 98.5453 -303.215 -12980.7 GPRESSURE: 1264000 160.943 87.227 182.145 353.423 329.32 -246.884 200.919 -463.261 -1262.24 PRESSAVG: 1264000 502.65 -15.3031 54.9337 -15.3031 515.028 -57.2752 57.0814 -79.0887 -1050.41 GPRESSAVG: 1264000 507.081 -15.7762 57.924 -12.5394 512.864 -51.7175 58.0817 -76.8118 -1051.72 TIMING: 1264000 CPU: 113.994, 0.0228687/step Wall: 113.994, 0.0228687/step, 38.0828 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1264000 6428.8117 12230.9342 4950.1586 247.9572 -113643.4626 1223.1610 1.3029 0.0000 35046.0651 -53515.0718 307.0518 -88561.1369 -53332.7123 308.1225 -12371.8142 -257.3258 455084.3825 -10.9097 -10.5903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1264000 WRITING COORDINATES TO DCD FILE AT STEP 1264000 WRITING COORDINATES TO RESTART FILE AT STEP 1264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1264000 FINISHED WRITING RESTART VELOCITIES SMD 1264100 -15.2992 -9.49522 -6.75514 0 0 -176.429 PRESSURE: 1264100 -11196.5 -243.142 377.168 -243.142 -11099.4 -258.51 379.623 -269.333 -13052.6 GPRESSURE: 1264100 897.666 -24.1251 218.601 -114.285 1006.74 -153.162 289.028 -217.958 -1073.38 PRESSAVG: 1264100 483.915 -52.7187 96.3262 -52.7187 705.752 -16.9874 97.0319 -36.4139 -1230.93 GPRESSAVG: 1264100 482.205 -50.0826 99.6827 -57.313 708.925 -19.2247 91.9439 -34.6455 -1222.26 ENERGY: 1264100 6360.0845 12186.8292 4980.0879 254.0033 -113882.0726 1473.0966 0.4910 0.0000 35097.6964 -53529.7836 307.5042 -88627.4800 -53344.8149 307.6318 -11782.8280 277.0079 453886.8808 -13.7531 -10.3777 SMD 1264200 -15.3242 -9.79761 -6.95037 0 0 -108.954 PRESSURE: 1264200 -12123.6 -245.564 354.555 -245.564 -11451.6 -254.632 356.311 -250.918 -13330.9 GPRESSURE: 1264200 300.255 -71.5934 194.782 -165.503 654.017 -191.436 176.181 -154.744 -1330.71 PRESSAVG: 1264200 530.792 -54.0903 185.775 -54.0903 577.246 -14.8167 188.91 -19.4877 -1178.24 GPRESSAVG: 1264200 536.113 -57.0513 180.845 -51.3573 583.214 -22.4704 183.742 -20.4527 -1185.25 ENERGY: 1264200 6358.1417 12094.6118 4986.9416 225.1525 -113327.0048 1032.3495 1.6224 0.0000 35025.3218 -53602.8635 306.8701 -88628.1852 -53415.3029 307.0979 -12302.0385 -125.4779 453828.3986 -23.3991 -21.9754 SMD 1264300 -15.1483 -10.0123 -6.83895 0 0 -148.007 PRESSURE: 1264300 -11874 -184.462 -241.899 -184.462 -11599.4 -168.007 -237.805 -174.089 -13586.5 GPRESSURE: 1264300 476.889 130.452 -283.077 -21.8565 814.674 -148.753 -103.661 -242.745 -1340.37 PRESSAVG: 1264300 568.954 -36.7724 98.002 -36.7724 626.492 -28.8634 100.235 -29.1202 -1168.64 GPRESSAVG: 1264300 567.902 -32.5394 100.267 -42.8002 621.367 -35.8909 118.944 -26.4121 -1167.17 ENERGY: 1264300 6408.2273 12188.3735 4958.5879 253.1695 -113595.8634 1163.0597 1.5739 0.0000 34990.0711 -53632.8004 306.5612 -88622.8715 -53454.2406 306.7807 -12353.3193 -16.2685 454765.2230 8.9354 7.3661 SMD 1264400 -15.2438 -9.81189 -7.13647 0 0 -44.9967 PRESSURE: 1264400 -11850.7 40.6784 7.75662 40.6784 -11821.3 -126.031 7.51218 -133.869 -13853.7 GPRESSURE: 1264400 458.917 107.7 17.3922 3.37876 564.272 -114.467 -37.3353 -184.123 -1703 PRESSAVG: 1264400 547.66 14.1194 146.834 14.1194 712.702 -91.9568 146.831 -98.422 -1245.73 GPRESSAVG: 1264400 547.173 3.16366 148.313 18.2433 712.406 -83.0129 133.465 -106.043 -1238.54 ENERGY: 1264400 6391.0458 12232.0959 5063.9240 236.2165 -113431.1020 1026.1448 1.6520 0.0000 34933.7372 -53546.2858 306.0677 -88480.0230 -53355.4199 307.6885 -12508.5606 -226.6020 455757.2297 4.8776 7.0138 SMD 1264500 -15.2753 -9.29365 -7.22521 0 0 -14.5177 PRESSURE: 1264500 -12210.9 -43.6018 -19.1236 -43.6018 -11592.5 -113.32 -17.3558 -119.706 -13704.9 GPRESSURE: 1264500 29.6143 -24.9856 112.444 -28.7024 803.433 -53.3835 131.066 -104.114 -1565.22 PRESSAVG: 1264500 537.141 -36.4137 104.169 -36.4137 719.103 -36.5067 103.381 -48.4528 -1215.34 GPRESSAVG: 1264500 534.349 -35.5206 102.732 -42.2236 723.472 -43.2893 100.909 -39.118 -1226.51 ENERGY: 1264500 6402.2063 12147.9676 5034.4224 243.3298 -113811.3735 1266.4912 1.3426 0.0000 35240.0218 -53475.5917 308.7512 -88715.6135 -53296.2082 307.6872 -12502.7892 -244.0577 454612.3416 13.6354 10.4370 SMD 1264600 -15.0562 -8.8378 -7.00724 0 0 -90.5878 PRESSURE: 1264600 -11109.1 346.97 59.516 346.97 -11909 -303.803 62.3562 -317.12 -13229 GPRESSURE: 1264600 986.407 315.209 152.489 77.2082 707.834 -192.714 87.7511 -189.241 -1045.76 PRESSAVG: 1264600 669.393 44.4758 83.7787 44.4758 744.408 -66.2551 85.3349 -78.1258 -1328.77 GPRESSAVG: 1264600 670.169 39.8803 83.8049 54.1368 742.572 -55.0749 83.5416 -83.1117 -1327.26 ENERGY: 1264600 6370.2306 12486.5193 4952.3152 267.3155 -113569.1688 1220.2412 1.1809 0.0000 34874.9327 -53396.4335 305.5525 -88271.3662 -53209.0512 307.9127 -12082.3756 216.1610 454255.7083 28.3452 28.4920 SMD 1264700 -15.5725 -8.59087 -6.31754 0 0 -330.534 PRESSURE: 1264700 -11811.5 -29.3281 -55.5817 -29.3281 -11806.7 -57.0279 -50.2816 -62.3186 -13289.6 GPRESSURE: 1264700 454.084 -85.2586 127.269 102.222 597.215 50.3052 95.1365 -116.558 -1189.48 PRESSAVG: 1264700 594.863 82.8085 121.644 82.8085 689.776 -102.425 122.679 -111.124 -1352.77 GPRESSAVG: 1264700 590.48 86.7484 121.451 84.1513 694.619 -109.824 140.202 -108.407 -1350.49 ENERGY: 1264700 6270.2414 12309.3328 4981.2626 242.3943 -113506.4742 1166.1417 0.8170 0.0000 35236.6459 -53299.6386 308.7216 -88536.2845 -53110.3972 308.2358 -12302.6001 -46.0617 454222.2701 -22.7101 -21.7973 SMD 1264800 -15.6854 -9.11799 -6.40754 0 0 -299.613 PRESSURE: 1264800 -12256.2 -73.0157 -37.6343 -73.0157 -11671.2 -100.781 -32.7719 -110.287 -13336.7 GPRESSURE: 1264800 410.912 184.448 64.7724 -50.3564 649.852 -58.5964 -81.2706 -287.648 -1293.71 PRESSAVG: 1264800 612.149 22.084 118.912 22.084 675.911 -112.963 122.792 -122.96 -1188.4 GPRESSAVG: 1264800 611.989 19.1031 124.093 14.033 674.278 -106.379 109.687 -131.249 -1190.49 ENERGY: 1264800 6415.1196 12305.5176 5015.9551 252.7331 -113677.5708 1196.2573 0.7795 0.0000 35232.2276 -53258.9810 308.6829 -88491.2086 -53069.2475 308.5761 -12421.3739 -77.6491 454512.8283 33.2211 31.9244 SMD 1264900 -15.6881 -9.77472 -7.00799 0 0 -91.3667 PRESSURE: 1264900 -11820.7 -494.64 182.064 -494.64 -11274 200.462 180.968 184.033 -12608.9 GPRESSURE: 1264900 828.444 -371.564 201.967 -202.748 1260.26 157.913 174.854 120.544 -590.241 PRESSAVG: 1264900 477.383 8.10469 212.834 8.10469 698.922 -64.2409 215.7 -77.5051 -1244.2 GPRESSAVG: 1264900 483.459 16.225 198.176 4.9691 698.197 -60.783 216.258 -69.0852 -1244.41 ENERGY: 1264900 6390.0421 12293.4399 4998.6314 253.4141 -114120.9609 1611.3932 1.9850 0.0000 35352.8821 -53219.1732 309.7400 -88572.0553 -53039.7971 309.1465 -11901.2024 499.4874 453322.1659 -22.6321 -20.9179 SMD 1265000 -16.058 -9.72941 -7.14815 0 0 -43.0238 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1265000 -11968 -448.926 -172.581 -448.926 -11804.3 -174.755 -172.368 -188.812 -12888.4 GPRESSURE: 1265000 214.31 -405.714 39.9284 -331.414 551.079 -123.773 -182.41 -180.072 -1169.91 PRESSAVG: 1265000 572.902 7.77015 138.641 7.77015 624.601 82.3231 139.909 65.9457 -1208.34 GPRESSAVG: 1265000 573.739 4.37198 148.709 13.2954 622.529 73.1723 136.701 68.0954 -1207.87 TIMING: 1265000 CPU: 136.879, 0.0228855/step Wall: 136.879, 0.0228855/step, 38.1044 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1265000 6390.6331 12211.9927 4947.6231 244.0434 -113411.9896 1138.3067 1.1794 0.0000 35187.2332 -53290.9780 308.2887 -88478.2112 -53102.2505 309.6399 -12220.2240 -134.8408 454953.0152 -3.6114 -3.8659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1265000 WRITING COORDINATES TO DCD FILE AT STEP 1265000 WRITING COORDINATES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART VELOCITIES SMD 1265100 -15.5139 -9.55515 -7.1013 0 0 -59.6469 PRESSURE: 1265100 -11642.6 -305.126 219.303 -305.126 -11875.5 220.03 215.106 195.714 -13233.1 GPRESSURE: 1265100 812.07 -334.388 35.5956 -141.276 839.112 195.635 277.16 150.469 -949.183 PRESSAVG: 1265100 694 -6.04008 115.53 -6.04008 516.27 -13.6154 114.448 -32.1982 -1262.9 GPRESSAVG: 1265100 685.978 -7.63459 103.632 -7.61022 520.818 -13.4731 114.728 -42.3697 -1256.72 ENERGY: 1265100 6450.7735 12328.3652 4997.8621 255.7323 -113901.9989 1415.8511 2.0596 0.0000 35174.9943 -53276.3608 308.1814 -88451.3551 -53092.4253 308.3540 -12250.4098 233.9998 453866.1042 -17.5420 -16.6417 SMD 1265200 -14.8026 -9.10689 -7.32354 0 -0 17.2111 PRESSURE: 1265200 -11890.6 98.7299 279.559 98.7299 -11756.7 -399.131 276.719 -410.574 -13433.5 GPRESSURE: 1265200 631.482 13.2441 275.493 42.0313 746.345 -226.959 40.6667 -235.878 -1260.04 PRESSAVG: 1265200 695.772 19.8555 197.916 19.8555 551.369 3.53564 195.037 -13.2783 -1215.72 GPRESSAVG: 1265200 694.963 13.9239 201.669 15.7885 542.491 2.89817 189.629 -5.98843 -1210.84 ENERGY: 1265200 6379.7183 12324.4716 4879.2629 258.0594 -113611.4320 1304.7026 1.0836 0.0000 35232.2328 -53231.9008 308.6829 -88464.1336 -53045.5920 309.0815 -12360.2691 39.2629 455212.0904 10.4749 8.8706 SMD 1265300 -14.9645 -8.67085 -6.63539 0 0 -222.199 PRESSURE: 1265300 -11445.1 -182.893 141.586 -182.893 -11572.9 -126.786 140.838 -136.414 -13504.2 GPRESSURE: 1265300 673.971 -152.274 -126.722 231.279 416.502 14.7162 19.8736 134.811 -1413.44 PRESSAVG: 1265300 573.909 28.0339 117.157 28.0339 620.498 76.1299 115.619 63.6921 -1151.21 GPRESSAVG: 1265300 574.304 34.2791 122.303 26.479 618.406 82.1552 115.971 70.4964 -1168.75 ENERGY: 1265300 6386.9320 12179.3982 4980.3986 262.1996 -113505.0064 1241.1988 0.5751 0.0000 35177.6688 -53276.6352 308.2049 -88454.3040 -53089.3291 308.5376 -12174.0950 -107.6545 456700.6321 14.3974 7.9881 SMD 1265400 -14.9344 -8.51154 -6.56053 0 0 -248.551 PRESSURE: 1265400 -11895.4 93.7839 563.741 93.7839 -12069.7 353.691 562.541 342.356 -13654.7 GPRESSURE: 1265400 134.344 -95.4645 466.898 -21.7536 188.765 285.169 418.794 204.047 -1505.09 PRESSAVG: 1265400 731.306 -25.7311 122.373 -25.7311 625.663 -31.241 123.952 -42.0538 -1230.44 GPRESSAVG: 1265400 725.24 -26.445 126.887 -25.1938 624.268 -34.7126 125.594 -45.347 -1223.11 ENERGY: 1265400 6441.3039 12246.2482 4969.4801 235.2066 -113493.0409 1177.9737 1.4658 0.0000 35191.4738 -53229.8889 308.3258 -88421.3627 -53039.8928 309.3470 -12539.9372 -393.9949 456237.7557 42.1762 42.1338 SMD 1265500 -14.9238 -8.57867 -7.35517 0 -0 27.1576 PRESSURE: 1265500 -11832 104.543 230.013 104.543 -11445.2 -86.1034 221.317 -101.334 -13353.6 GPRESSURE: 1265500 327.955 -83.3052 205.453 10.8072 750.099 -57.8031 422.535 -84.1757 -1157.82 PRESSAVG: 1265500 641.455 20.3102 110.507 20.3102 575.41 139.149 103.442 126.051 -1208.93 GPRESSAVG: 1265500 660.181 26.4016 107.826 23.0215 576.772 130.279 109.191 130.96 -1209.16 ENERGY: 1265500 6332.6047 12277.5124 4978.0881 248.6937 -113677.0222 1327.5308 2.8307 0.0000 35237.7395 -53272.0222 308.7312 -88509.7617 -53082.0419 309.0514 -12210.2537 -26.5887 455478.7073 2.6450 9.2660 SMD 1265600 -15.1605 -8.28138 -7.53531 0 -0 89.3887 PRESSURE: 1265600 -11190.5 192.375 7.9025 192.375 -11295.1 -199.885 -1.32659 -222.216 -13167.3 GPRESSURE: 1265600 713.624 10.1222 -14.8582 65.7931 996.043 115.405 1.25169 -320.457 -1129.66 PRESSAVG: 1265600 677.655 118.297 142.821 118.297 657.785 -42.186 136.387 -63.5402 -1365.57 GPRESSAVG: 1265600 663.389 105.083 150.925 120.779 658.832 -27.8919 129.877 -69.4997 -1354.75 ENERGY: 1265600 6456.5441 12276.1328 4938.9257 251.5473 -114005.5377 1552.2244 2.6029 0.0000 35164.3104 -53363.2500 308.0878 -88527.5604 -53182.6278 308.8403 -11884.2888 193.3345 455469.2215 -10.0417 -10.8435 SMD 1265700 -15.3495 -8.09974 -7.11261 0 0 -57.8044 PRESSURE: 1265700 -11483.7 316.279 159.042 316.279 -11466.7 -26.1547 153.096 -36.037 -13505.5 GPRESSURE: 1265700 698.779 120.239 159.023 248.764 997.067 162.154 91.8889 -71.2312 -1388.76 PRESSAVG: 1265700 701.371 29.0934 192.862 29.0934 636.809 -6.81064 186.139 -23.1927 -1351.86 GPRESSAVG: 1265700 702.882 31.6189 184.995 31.6884 644.124 -7.63951 194.856 -19.4034 -1359.4 ENERGY: 1265700 6429.3780 12191.1400 4960.7718 263.3120 -113675.7368 1400.4778 1.1646 0.0000 35056.7917 -53372.7009 307.1458 -88429.4926 -53189.8596 308.3490 -12151.9496 102.3606 456162.0455 -4.5600 -4.1312 SMD 1265800 -14.9636 -8.47717 -6.72342 0 0 -193.352 PRESSURE: 1265800 -11044.8 4.79349 151.909 4.79349 -11087.7 -338.467 145.489 -343.478 -13471.7 GPRESSURE: 1265800 1299.08 -41.1039 217.847 0.351988 1165.76 -88.8597 47.3153 -292.055 -1170.91 PRESSAVG: 1265800 722.211 61.5119 121.822 61.5119 727.973 -88.4836 117.708 -98.2527 -1434.95 GPRESSAVG: 1265800 732.912 62.2318 123.375 57.8693 722.703 -90.504 116.034 -101.932 -1432.42 ENERGY: 1265800 6343.6601 12172.0503 4962.8773 238.0519 -113705.5818 1414.4188 1.0993 0.0000 35063.3285 -53510.0956 307.2031 -88573.4241 -53318.5437 307.0859 -11868.0774 431.3094 455447.9125 5.0768 7.7311 SMD 1265900 -14.7917 -8.43771 -6.64418 0 0 -221.229 PRESSURE: 1265900 -11583.6 401.231 144.913 401.231 -11824 -56.6149 141.367 -57.955 -14034.4 GPRESSURE: 1265900 502.475 138.422 142.1 88.2558 630.252 113.01 240.628 -14.1555 -1753.43 PRESSAVG: 1265900 697.362 114.123 210.262 114.123 823.789 -119.128 207.339 -123.776 -1448.26 GPRESSAVG: 1265900 687.946 116.009 198.709 113.438 823.906 -126.049 203.038 -126.262 -1448.72 ENERGY: 1265900 6505.3026 12283.3106 4927.0895 258.2626 -113585.4616 1137.5904 1.2024 0.0000 35043.8904 -53428.8130 307.0328 -88472.7034 -53250.1411 307.8510 -12480.6563 -206.9026 456139.7902 24.2978 21.0425 SMD 1266000 -15.1988 -8.08823 -6.99363 0 0 -100.178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1266000 -11496.8 -146.484 276.293 -146.484 -11595.1 -399.011 267.415 -401.478 -13888 GPRESSURE: 1266000 848.234 -72.8278 218.525 -63.098 984.507 -218.996 386.103 -233.51 -1429.18 PRESSAVG: 1266000 598.84 66.1998 262.742 66.1998 736.263 -24.9175 251.864 -24.7925 -1330.89 GPRESSAVG: 1266000 598.066 72.4983 264.445 67.5777 741.355 -15.1827 256.776 -22.186 -1339.31 TIMING: 1266000 CPU: 159.655, 0.0227764/step Wall: 159.655, 0.0227764/step, 37.9164 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1266000 6348.7512 12232.0929 4965.2224 252.8084 -113552.8123 1307.8555 1.8289 0.0000 35023.2209 -53421.0322 306.8517 -88444.2530 -53238.6490 308.4784 -12326.6052 134.5205 454523.8037 1.4061 0.0381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1266000 WRITING COORDINATES TO DCD FILE AT STEP 1266000 WRITING COORDINATES TO RESTART FILE AT STEP 1266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1266000 FINISHED WRITING RESTART VELOCITIES SMD 1266100 -15.1162 -9.06021 -6.9247 0 0 -124.473 PRESSURE: 1266100 -11727.9 132.51 102.12 132.51 -11614.5 2.33227 103.082 -0.637497 -13578.8 GPRESSURE: 1266100 645.043 199.984 50.7686 129.675 833.111 187.02 77.8917 89.7833 -1365.48 PRESSAVG: 1266100 648.623 115.016 212.666 115.016 728.464 -61.1008 206.887 -60.9891 -1438.27 GPRESSAVG: 1266100 655.043 116.254 221.442 112.323 725.135 -64.6156 198.354 -54.0048 -1440 ENERGY: 1266100 6371.6732 12317.2120 4908.3150 260.5271 -113542.5655 1121.2823 1.3992 0.0000 34997.5181 -53564.6387 306.6265 -88562.1567 -53374.5560 307.7359 -12307.0670 37.5573 454751.6088 -20.3929 -19.9396 SMD 1266200 -15.5765 -9.26936 -6.86929 0 0 -144.068 PRESSURE: 1266200 -11768.9 -401.299 226.12 -401.299 -12062.1 -303.004 230.603 -306.989 -13973.2 GPRESSURE: 1266200 452.645 -251.302 261.774 -207.069 189.881 -134.057 129.289 -244.138 -1767.66 PRESSAVG: 1266200 719.885 77.9187 239.095 77.9187 840.477 -75.7316 241.437 -81.9014 -1459.78 GPRESSAVG: 1266200 719.133 80.9614 230.268 67.4016 832.935 -73.5828 255.038 -87.4261 -1457.17 ENERGY: 1266200 6416.0348 12346.2416 4979.1681 263.9411 -113793.7254 1293.2556 0.2867 0.0000 34888.3146 -53606.4828 305.6697 -88494.7974 -53421.4671 308.0071 -12601.3935 -375.0439 454925.3213 33.5282 31.6331 SMD 1266300 -15.936 -9.13808 -7.28488 0 0 -0.0433724 PRESSURE: 1266300 -11305.6 28.3801 639.316 28.3801 -11529.4 -281.289 643.473 -289.034 -13779.1 GPRESSURE: 1266300 780.882 43.2109 240.158 111.242 828.194 50.1738 272.318 -147.226 -1457.49 PRESSAVG: 1266300 578.115 -46.0864 253.934 -46.0864 705.864 -78.438 258.949 -84.8557 -1339.82 GPRESSAVG: 1266300 579.398 -54.0274 260.554 -38.3239 706.123 -73.8141 246.322 -83.6844 -1334.2 ENERGY: 1266300 6417.0326 12248.9376 4958.8771 264.4757 -113653.8773 1204.4938 0.2115 0.0000 35010.2809 -53549.5682 306.7383 -88559.8491 -53364.4291 307.6010 -12204.6917 50.5304 455307.4179 -18.6141 -16.2258 SMD 1266400 -15.3745 -9.58832 -7.73091 0 -0 154.56 PRESSURE: 1266400 -11412.7 54.2048 334.441 54.2048 -11502.1 -123.533 327.027 -126.194 -13470.9 GPRESSURE: 1266400 868.456 72.809 435.478 26.5877 701.433 -45.3671 198.181 -129.14 -1270.61 PRESSAVG: 1266400 635.687 -13.1855 225.934 -13.1855 762.082 -59.0733 223.286 -62.2537 -1413.27 GPRESSAVG: 1266400 632.193 -11.3396 230.308 -25.5389 771.391 -63.0341 230.132 -64.3182 -1422.46 ENERGY: 1266400 6369.1217 12444.8527 4996.5206 228.5620 -113768.9208 1258.9711 0.6807 0.0000 34934.1799 -53536.0320 306.0716 -88470.2119 -53353.5126 308.1216 -12128.5550 99.7611 454967.3138 -5.1686 -6.2935 SMD 1266500 -15.3379 -9.76661 -7.09009 0 0 -68.4061 PRESSURE: 1266500 -12324.1 -99.0535 19.8188 -99.0535 -11336.6 -70.656 19.7005 -75.679 -13544 GPRESSURE: 1266500 367.468 -13.1279 91.4916 -21.6461 846.208 92.7188 -5.98123 -144.94 -1165.27 PRESSAVG: 1266500 602.452 31.7577 256.863 31.7577 816.301 -218.86 253.267 -224.731 -1401.39 GPRESSAVG: 1266500 599.637 23.7212 250.362 56.9226 813.54 -219.968 257.171 -226.444 -1400.95 ENERGY: 1266500 6462.8186 12226.2418 4974.4323 272.7671 -113848.3225 1475.0313 1.1496 0.0000 34890.7628 -53545.1190 305.6912 -88435.8818 -53365.3098 307.8233 -12401.5665 16.1336 454428.2748 5.7883 4.0757 SMD 1266600 -15.2502 -9.15389 -6.7936 0 0 -171.751 PRESSURE: 1266600 -11616.6 -62.8681 78.3814 -62.8681 -11805.2 -625.01 77.7264 -636.521 -13661.6 GPRESSURE: 1266600 893.729 -157.329 132.877 -59.922 528.024 -463.191 23.5011 -439.888 -1417.78 PRESSAVG: 1266600 688.067 -47.8076 121.461 -47.8076 812.714 -203.892 120.988 -211.72 -1530.95 GPRESSAVG: 1266600 687.893 -42.4712 122.913 -59.3346 801.3 -198.576 112.447 -212.38 -1519.95 ENERGY: 1266600 6377.3314 12131.1125 4917.5006 258.8848 -113635.2846 1370.4506 0.5793 0.0000 35061.5582 -53517.8670 307.1876 -88579.4253 -53336.3961 307.1629 -12361.1103 1.3246 454885.9617 -10.0572 -10.2520 SMD 1266700 -15.1437 -8.74632 -7.28282 0 0 -2.14827 PRESSURE: 1266700 -12031.9 -65.814 169.797 -65.814 -11076.4 -417.773 168.141 -422.735 -13764 GPRESSURE: 1266700 448.527 -4.87318 192.543 2.33933 896.151 -241.459 182.657 -294.943 -1322.41 PRESSAVG: 1266700 585.208 -5.27644 210.545 -5.27644 770.322 -274.644 210.381 -280.657 -1288.63 GPRESSAVG: 1266700 588.539 1.17941 212.778 -4.14673 777.593 -277.766 204.456 -273.306 -1303.69 ENERGY: 1266700 6470.3782 12193.5051 4954.6181 271.8082 -113928.6640 1570.3689 0.8267 0.0000 34916.1627 -53550.9962 305.9137 -88467.1589 -53372.1531 307.7963 -12290.7429 7.4227 454323.4261 22.3011 20.8142 SMD 1266800 -15.5482 -8.98312 -7.25286 0 0 -12.9021 PRESSURE: 1266800 -11677.3 610.082 169.766 610.082 -11485.8 -249.096 180.844 -251.936 -13941.7 GPRESSURE: 1266800 402.005 276.98 199.908 326.304 472.513 -225.706 101.898 -195.64 -1611.96 PRESSAVG: 1266800 657.681 3.7726 186.236 3.7726 766.164 -148.121 192.153 -152.51 -1434.97 GPRESSAVG: 1266800 654.017 0.638122 187.343 4.52137 766.359 -153.919 195.338 -154.682 -1433.07 ENERGY: 1266800 6340.3170 12181.0458 4958.7248 241.2326 -113687.8598 1234.7433 1.2286 0.0000 35250.0478 -53480.5198 308.8390 -88730.5676 -53292.1019 307.9741 -12368.2674 -245.8156 455427.5026 -3.7087 -4.2323 SMD 1266900 -15.6003 -9.37443 -7.32801 0 -0 12.8575 PRESSURE: 1266900 -11578.9 4.30095 366.999 4.30095 -11323.6 -103.337 369.399 -111.186 -13168.5 GPRESSURE: 1266900 754.512 -76.4544 205.42 -128.114 740.453 -61.757 417.256 -138.404 -1079.77 PRESSAVG: 1266900 587.499 108.88 93.3837 108.88 736.768 -142.948 102.673 -147.273 -1361.89 GPRESSAVG: 1266900 592.104 110.92 96.4377 98.3022 740.311 -135.646 109.901 -157.13 -1350.82 ENERGY: 1266900 6400.9663 12209.3075 4931.8258 249.1113 -113668.4151 1520.6332 0.4076 0.0000 34963.4594 -53392.7040 306.3281 -88356.1634 -53210.0015 307.4169 -12023.6799 138.3982 455302.5559 -12.5423 -6.1345 SMD 1267000 -15.3757 -9.70331 -7.37041 0 -0 27.2392 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1267000 -12534.5 -267.118 634.812 -267.118 -11570.7 -324.327 640.187 -330.119 -13580.7 GPRESSURE: 1267000 -116.193 -82.2131 634.242 -225.611 502.405 -216.986 559.792 -256.766 -1437.92 PRESSAVG: 1267000 554.555 73.6253 185.689 73.6253 763.096 -50.4212 190.112 -53.763 -1288.36 GPRESSAVG: 1267000 557.591 72.9669 183.899 78.5399 770.04 -54.26 185.795 -55.8894 -1297.15 TIMING: 1267000 CPU: 182.454, 0.0227982/step Wall: 182.454, 0.0227982/step, 37.9464 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1267000 6353.1613 12204.2844 4970.2469 247.1122 -113245.0478 1002.6306 0.5098 0.0000 35022.6698 -53444.4328 306.8469 -88467.1026 -53259.1451 307.1484 -12561.9858 -350.5681 456045.2986 9.7647 10.1597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1267000 WRITING COORDINATES TO DCD FILE AT STEP 1267000 WRITING COORDINATES TO RESTART FILE AT STEP 1267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1267000 FINISHED WRITING RESTART VELOCITIES SMD 1267100 -15.2654 -9.48671 -7.32861 0 -0 12.3712 PRESSURE: 1267100 -11792.6 110.76 138.594 110.76 -11362.6 -166.925 140.938 -175.446 -14124.2 GPRESSURE: 1267100 714.872 228.767 -91.4033 -4.26205 879.993 38.0735 102.331 -104.579 -1844.54 PRESSAVG: 1267100 656.681 30.8753 214.708 30.8753 736.77 -14.1528 217.838 -24.2593 -1399.49 GPRESSAVG: 1267100 649.217 28.0046 217.213 38.7715 737.513 -17.3007 212.712 -19.8186 -1398.09 ENERGY: 1267100 6372.9003 12221.2352 4915.6294 240.3174 -113747.7599 1469.7474 0.5025 0.0000 35128.6409 -53398.7868 307.7753 -88527.4277 -53215.1153 306.8228 -12426.4698 -83.2235 455648.4716 -2.0115 -3.7851 SMD 1267200 -15.7367 -8.65932 -7.34921 0 -0 19.1791 PRESSURE: 1267200 -12163.2 -190.785 170.177 -190.785 -12288.5 -88.2932 180.127 -95.4527 -13527 GPRESSURE: 1267200 267.784 -63.4684 111.291 -180.628 76.4566 177.992 203.416 198.016 -1175.29 PRESSAVG: 1267200 726.488 83.1479 139.523 83.1479 691.447 -72.3166 145.29 -80.8521 -1367.56 GPRESSAVG: 1267200 718.571 87.4671 122.797 76.1809 688.544 -69.328 148.411 -77.443 -1365.84 ENERGY: 1267200 6425.1765 12080.1671 4947.3790 263.1196 -113536.5057 1183.0602 0.4715 0.0000 35203.1367 -53433.9952 308.4280 -88637.1319 -53245.8794 308.5950 -12659.5575 -277.0175 455861.2134 16.7934 13.7573 LDB: ============= START OF LOAD BALANCING ============== 194.692 LDB: ============== END OF LOAD BALANCING =============== 194.692 SMD 1267300 -15.3448 -8.52555 -7.34257 0 -0 16.5268 PRESSURE: 1267300 -11589.1 19.7508 -118.324 19.7508 -11484.6 -32.6157 -118.691 -38.8828 -13639.1 GPRESSURE: 1267300 528.056 49.4162 -264.263 1.89393 681.784 211.374 -117.998 -87.7037 -1406.46 PRESSAVG: 1267300 706.232 86.0553 155.751 86.0553 738.483 -114.926 161.544 -117.433 -1397.72 GPRESSAVG: 1267300 709.693 79.8443 164.431 89.1144 730.119 -109.994 161.813 -124.438 -1397.69 ENERGY: 1267300 6293.2066 12170.8115 4933.9905 234.4081 -113561.5929 1149.4351 0.2056 0.0000 35325.4428 -53454.0927 309.4996 -88779.5355 -53262.6283 307.7626 -12237.5777 -65.5398 455260.4320 15.6655 14.0394 LDB: ============= START OF LOAD BALANCING ============== 196.993 LDB: TIME 196.994 LOAD: AVG 1.49417 MAX 1.54199 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21772 LDB: TIME 196.994 LOAD: AVG 1.49417 MAX 1.54199 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21772 LDB: ============== END OF LOAD BALANCING =============== 196.995 SMD 1267400 -15.367 -9.02248 -6.61493 0 0 -236.601 PRESSURE: 1267400 -11701.3 -17.7324 -277.16 -17.7324 -10676.3 -190.406 -269.874 -194.747 -13196.6 GPRESSURE: 1267400 372.011 -78.3729 -159.954 -8.64976 1313.45 -118.077 -111.46 -32.6934 -1111.51 PRESSAVG: 1267400 556.657 102.508 131.235 102.508 853.366 -25.21 134.419 -32.0613 -1467.28 GPRESSAVG: 1267400 565.056 91.2322 135.563 98.0825 859.265 -29.9863 144.225 -32.5874 -1468.27 ENERGY: 1267400 6310.9482 12174.4335 4930.3977 228.5213 -113622.9352 1392.5647 0.4311 0.0000 35061.0112 -53524.6274 307.1828 -88585.6386 -53333.9723 308.0968 -11858.0899 191.3148 455423.3269 -19.0855 -14.6502 SMD 1267500 -15.2735 -9.44519 -7.37574 0 -0 27.3549 PRESSURE: 1267500 -11665.4 207.524 -226.127 207.524 -11700.2 -409.823 -220.497 -430.08 -14255.8 GPRESSURE: 1267500 530.809 -130.26 -29.6066 131.039 622.417 -354.371 -152.122 -428.723 -1972.47 PRESSAVG: 1267500 528.159 66.8963 104.486 66.8963 854.427 -159.934 109.061 -174.407 -1340.36 GPRESSAVG: 1267500 525.758 73.2748 98.3457 73.1028 852.291 -166.19 108.778 -170.07 -1338.39 ENERGY: 1267500 6407.7730 12127.1316 4975.2647 244.1563 -113366.6417 1104.5417 1.3603 0.0000 34998.4413 -53507.9727 306.6346 -88506.4141 -53327.6323 307.2332 -12540.4571 -273.0817 455896.1160 14.0765 13.2207 SMD 1267600 -15.7613 -10.1358 -7.71747 0 -0 145.72 PRESSURE: 1267600 -11504.2 351.753 -37.5681 351.753 -11420.5 193.502 -30.8243 165.671 -13352.7 GPRESSURE: 1267600 632.477 180.266 48.4104 60.07 975.574 158.134 188.008 109.229 -1316.98 PRESSAVG: 1267600 627.075 113.629 105.238 113.629 707.019 -102.851 111.128 -128.329 -1271.42 GPRESSAVG: 1267600 625.348 119.945 108.55 111.559 711.523 -106.92 109.276 -133.717 -1274.79 ENERGY: 1267600 6352.2686 12271.2202 4882.7130 248.3996 -113313.7858 1199.2622 2.0006 0.0000 34918.5360 -53439.3856 305.9345 -88357.9216 -53256.3144 307.7960 -12092.4785 97.0241 455783.9349 20.8909 20.6929 SMD 1267700 -16.1332 -10.3019 -7.65797 0 -0 124.706 PRESSURE: 1267700 -11779 114.716 287.216 114.716 -11694.7 152.187 290.002 132.85 -13234.1 GPRESSURE: 1267700 532.894 72.2505 385.091 -160.118 754.955 85.1138 292.949 105.338 -1098.98 PRESSAVG: 1267700 570.135 150.649 105.262 150.649 775.598 -88.3493 109.964 -111.154 -1286.95 GPRESSAVG: 1267700 575.252 147.94 108.817 146.794 773.578 -86.2832 102.653 -95.0998 -1288.88 ENERGY: 1267700 6371.5270 12257.2525 4968.1124 243.2184 -113555.8592 1165.2753 1.1789 0.0000 35170.1271 -53379.1677 308.1388 -88549.2948 -53193.8032 308.2851 -12235.9438 62.9574 455736.7925 19.5939 19.9833 SMD 1267800 -16.0349 -9.93824 -7.41641 0 -0 40.4403 PRESSURE: 1267800 -10922.6 299.142 316.244 299.142 -11465 17.2915 322.325 1.85887 -13053 GPRESSURE: 1267800 1272.92 209.128 276.209 40.1011 1210.49 -85.4368 256.125 33.9954 -943.488 PRESSAVG: 1267800 653.07 197.758 78.9994 197.758 665.635 -170.731 81.7176 -187.981 -1365.2 GPRESSAVG: 1267800 644.51 195.895 70.6383 189.751 666.458 -161.478 91.7791 -194.254 -1364.93 ENERGY: 1267800 6385.9610 12106.5286 4976.0340 266.2831 -113553.7537 1412.4280 1.9888 0.0000 35141.2845 -53263.2457 307.8861 -88404.5302 -53078.5433 308.2953 -11813.5027 513.3074 456006.9912 -15.4971 -17.9861 SMD 1267900 -15.9934 -10.0005 -7.07905 0 0 -77.1047 PRESSURE: 1267900 -11133.2 262.884 -56.2064 262.884 -11440.3 119.615 -44.5397 110.311 -13146 GPRESSURE: 1267900 1155.67 100.178 95.3202 205.745 649.749 -41.6968 70.6656 122.071 -1427.62 PRESSAVG: 1267900 734.518 173.876 130.677 173.876 698.555 -142.758 136.131 -157.843 -1372.54 GPRESSAVG: 1267900 734.307 189.532 128.441 174.202 691.62 -138.625 129.312 -165.45 -1372.93 ENERGY: 1267900 6295.4542 12242.2029 4942.8340 253.7807 -113608.9429 1320.7263 2.9995 0.0000 35155.8163 -53395.1289 308.0134 -88550.9452 -53203.3394 308.3477 -11906.5051 125.9314 456116.1000 20.1767 17.6671 SMD 1268000 -16.1744 -9.92238 -6.96573 0 0 -116.818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1268000 -11563.8 255.261 -284.819 255.261 -11725.1 -29.6193 -274.307 -33.567 -13575.3 GPRESSURE: 1268000 161.582 200.429 54.1403 -156.177 524.983 103.274 122.43 185.502 -1673.85 PRESSAVG: 1268000 572.747 92.9918 50.183 92.9918 713.507 -132.555 61.0775 -137.985 -1354.49 GPRESSAVG: 1268000 571.758 76.0712 51.4683 104.951 714.273 -131.493 53.3395 -129.58 -1350.6 TIMING: 1268000 CPU: 205.363, 0.022909/step Wall: 205.363, 0.022909/step, 38.1244 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1268000 6365.5486 12039.4802 4939.9709 233.3684 -113632.3012 1267.3552 1.8272 0.0000 35308.5726 -53476.1782 309.3518 -88784.7508 -53287.8089 308.1173 -12288.0623 -329.0943 456623.8795 -22.7466 -21.5234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1268000 WRITING COORDINATES TO DCD FILE AT STEP 1268000 WRITING COORDINATES TO RESTART FILE AT STEP 1268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1268000 FINISHED WRITING RESTART VELOCITIES SMD 1268100 -15.9986 -9.73552 -7.47113 0 -0 58.4074 PRESSURE: 1268100 -11168.4 110.957 68.7812 110.957 -11737.7 -473.153 70.8295 -476.23 -13061.2 GPRESSURE: 1268100 805.4 -74.234 277.462 6.20974 611.298 -238.318 300.673 -337.474 -1212.87 PRESSAVG: 1268100 561.969 162.364 92.9062 162.364 656.489 -157.328 99.4173 -157.802 -1226.61 GPRESSAVG: 1268100 568.238 172.785 97.0604 163.435 657.049 -160.634 96.589 -162.449 -1217.61 ENERGY: 1268100 6309.1956 12196.4305 4905.8683 253.3089 -113361.6396 1178.5614 1.4208 0.0000 35079.2737 -53437.5804 307.3428 -88516.8542 -53255.5958 307.9441 -11989.1063 67.9419 455986.0310 -2.7158 2.5584 SMD 1268200 -15.6726 -9.32419 -7.40239 0 -0 34.1819 PRESSURE: 1268200 -11467.2 214.555 -231.837 214.555 -11422 -200.441 -225.607 -199.577 -13371.6 GPRESSURE: 1268200 588.617 77.4167 -142.177 -63.9094 878.485 -46.611 90.4629 -6.64882 -1159.11 PRESSAVG: 1268200 626.429 60.4038 37.5873 60.4038 592.418 -161.735 42.2586 -165.802 -1241.78 GPRESSAVG: 1268200 625.838 48.7371 31.7093 61.7065 595.598 -168.003 55.9536 -163.27 -1244.29 ENERGY: 1268200 6448.1219 12178.8260 4916.0908 242.1694 -113346.6547 1213.1690 1.3357 0.0000 34940.8419 -53406.1001 306.1299 -88346.9420 -53222.4857 306.9055 -12086.9326 102.6643 456468.5071 -7.6459 -7.6174 SMD 1268300 -15.3999 -8.73881 -7.26204 0 0 -14.9233 PRESSURE: 1268300 -10936.7 23.9212 333.423 23.9212 -12097.8 -178.091 344.617 -165.57 -13539 GPRESSURE: 1268300 1021.62 28.3749 213.371 -0.173205 515.717 -174.27 131.184 31.9644 -1126.56 PRESSAVG: 1268300 706.249 73.1712 56.1032 73.1712 569.836 -37.5639 62.8719 -29.5795 -1253.44 GPRESSAVG: 1268300 708.035 88.4416 59.6932 69.7621 577.166 -34.4738 66.1474 -27.9742 -1251.7 ENERGY: 1268300 6424.1238 12261.2956 4994.1941 237.0877 -113240.1462 1101.1696 2.1092 0.0000 34776.3609 -53443.8052 304.6888 -88220.1661 -53263.6615 307.2289 -12191.1673 136.9257 456660.3250 7.5491 11.1658 SMD 1268400 -14.9493 -8.46804 -7.03295 0 0 -94.8571 PRESSURE: 1268400 -11723.7 98.6118 -1.82795 98.6118 -11369.3 -270.502 5.03559 -260.356 -13930.5 GPRESSURE: 1268400 661.923 39.6819 126.547 108.32 1159.53 -210.49 82.1068 -245.361 -1528.48 PRESSAVG: 1268400 642.701 6.94897 26.7593 6.94897 679.454 -41.031 33.8503 -31.2489 -1420.58 GPRESSAVG: 1268400 640.416 -2.68386 32.8557 3.69829 683.93 -50.052 30.5422 -39.9823 -1431.6 ENERGY: 1268400 6494.9035 12097.0229 4942.5303 245.3383 -113738.7347 1511.9254 1.5162 0.0000 34975.7495 -53469.7485 306.4358 -88445.4980 -53292.2635 307.2102 -12341.1732 97.6563 456060.3821 -32.8075 -35.7504 SMD 1268500 -15.05 -8.672 -6.76893 0 0 -186.923 PRESSURE: 1268500 -12149.3 99.5872 162.469 99.5872 -11933.9 372.085 170.794 359.826 -14046.1 GPRESSURE: 1268500 263.469 -246.555 278.882 -76.5583 414.003 138.557 173.218 359.927 -1928.85 PRESSAVG: 1268500 667.505 -37.2362 93.5351 -37.2362 811.419 -96.5566 103.107 -99.7464 -1351.39 GPRESSAVG: 1268500 666.943 -32.0804 85.7752 -45.0087 794.726 -94.4188 105.416 -101.371 -1353.35 ENERGY: 1268500 6470.5732 12075.3522 4959.8603 222.4501 -113355.1904 1109.9573 2.0593 0.0000 35045.6893 -53469.2487 307.0485 -88514.9380 -53285.3355 307.7695 -12709.7770 -417.1251 456932.5413 42.5098 36.1061 SMD 1268600 -14.958 -9.14468 -6.91953 0 0 -134.954 PRESSURE: 1268600 -11936.5 289.312 101.453 289.312 -11642 -91.8027 105.73 -100.973 -13647.9 GPRESSURE: 1268600 599.88 -68.9719 -29.8692 4.88921 736.447 -165.304 56.6477 -135.283 -1780.18 PRESSAVG: 1268600 543.19 -38.9402 -1.86965 -38.9402 642.649 44.3177 1.63474 30.6017 -1291.51 GPRESSAVG: 1268600 544.922 -39.8032 -0.327681 -28.9282 649.087 45.4597 -0.475469 38.8939 -1293.85 ENERGY: 1268600 6389.9597 12097.7673 4943.6415 251.3811 -113293.0850 1179.9983 2.4597 0.0000 34958.4267 -53469.4508 306.2840 -88427.8775 -53288.1673 307.4433 -12408.7899 -147.9494 456388.9028 -35.2246 -33.2818 SMD 1268700 -15.2873 -8.46582 -7.08713 0 0 -77.0773 PRESSURE: 1268700 -11668.7 113.752 183.143 113.752 -10863.6 -409.763 191.811 -412.207 -12915 GPRESSURE: 1268700 730.37 -106.275 78.8085 -9.40277 1171.1 -323.249 11.6781 -315.228 -1044.05 PRESSAVG: 1268700 506.503 41.7536 130.258 41.7536 647.257 -95.5484 137.554 -104.429 -1247.24 GPRESSAVG: 1268700 501.807 34.1508 128.144 43.8549 646.366 -95.6914 123.105 -97.7324 -1253.21 ENERGY: 1268700 6330.6208 12216.0682 4977.4092 246.5941 -113507.9164 1384.0820 2.6941 0.0000 34866.6872 -53483.7608 305.4802 -88350.4480 -53294.9500 306.8228 -11815.7843 285.8061 456680.7379 -31.1612 -35.0129 SMD 1268800 -15.3389 -8.21035 -6.96075 0 0 -121.329 PRESSURE: 1268800 -11703.2 259.766 299.578 259.766 -11535.9 -347.528 310.412 -350.714 -13561.6 GPRESSURE: 1268800 417.993 118.568 234.617 -38.5452 482.691 -325.168 13.1289 -446.968 -1454.2 PRESSAVG: 1268800 565.233 18.4456 66.9946 18.4456 758.384 -144.847 75.5525 -146.595 -1210.4 GPRESSAVG: 1268800 563.616 26.9677 71.2645 14.4626 754.207 -144.704 76.5944 -155.814 -1200.96 ENERGY: 1268800 6412.4507 12133.7011 4968.3570 256.3319 -113511.5158 1323.3564 2.3298 0.0000 34922.2511 -53492.7377 305.9670 -88414.9888 -53314.4023 306.9466 -12266.8962 -184.5048 456026.2862 37.7400 38.9530 SMD 1268900 -15.4193 -8.79437 -7.01486 0 0 -102.879 PRESSURE: 1268900 -11469 266.873 174.001 266.873 -11316.5 -567.387 182.294 -567.547 -13502.9 GPRESSURE: 1268900 568.645 98.1763 58.9204 125.95 687.584 -460.843 135.919 -256.365 -1574.04 PRESSAVG: 1268900 506.015 25.8208 192.881 25.8208 770.963 -90.7435 205.548 -93.254 -1353.13 GPRESSAVG: 1268900 507.959 31.0082 195.645 18.1824 771.558 -86.2102 213.965 -95.386 -1338.47 ENERGY: 1268900 6325.6483 12072.3686 4948.3629 245.2866 -113550.0977 1286.2487 2.9384 0.0000 35138.2604 -53530.9836 307.8596 -88669.2440 -53338.4686 307.0807 -12096.1329 -105.9378 456263.0673 -25.3830 -19.6499 SMD 1269000 -15.77 -9.20974 -6.97401 0 0 -117.414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1269000 -10895.1 497.65 432.775 497.65 -11083.1 -41.3351 439.347 -36.5133 -12875.3 GPRESSURE: 1269000 1278.9 120.628 467.347 352.265 1178.34 123.703 131.314 -94.4484 -957.007 PRESSAVG: 1269000 664.353 98.1854 130.084 98.1854 689.037 -48.1468 137.339 -44.7555 -1346.22 GPRESSAVG: 1269000 667.879 104.598 131.758 97.7925 699.911 -45.398 139.635 -38.5858 -1359.95 TIMING: 1269000 CPU: 228.164, 0.0228015/step Wall: 228.164, 0.0228015/step, 37.9391 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1269000 6395.7317 12236.5770 4947.2914 270.1682 -113743.0116 1535.0456 2.4816 0.0000 34786.4292 -53569.2869 304.7771 -88355.7161 -53382.8779 306.2369 -11617.8485 500.0775 455815.0995 2.3887 2.6138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1269000 WRITING COORDINATES TO DCD FILE AT STEP 1269000 WRITING COORDINATES TO RESTART FILE AT STEP 1269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1269000 FINISHED WRITING RESTART VELOCITIES SMD 1269100 -15.7113 -9.57061 -7.49012 0 -0 61.5315 PRESSURE: 1269100 -11657.3 255.926 338.991 255.926 -11785.3 -147.599 343.586 -149.165 -13663.2 GPRESSURE: 1269100 492.313 282.554 168.919 202.028 320.175 -214.361 386.243 -206.871 -1551.88 PRESSAVG: 1269100 732.793 73.6518 196.09 73.6518 660.787 -69.5871 201.204 -68.1521 -1451.43 GPRESSAVG: 1269100 735.726 63.5167 190.169 79.1521 654.746 -75.065 197.46 -78.5852 -1448.16 ENERGY: 1269100 6389.5184 12084.4420 5009.0667 249.7286 -113437.0877 1169.3585 3.7331 0.0000 35031.7821 -53499.4582 306.9267 -88531.2403 -53310.7038 307.2626 -12368.6140 -246.4643 455665.8083 -19.2835 -19.2297 SMD 1269200 -15.7896 -9.82941 -7.71714 0 -0 140.049 PRESSURE: 1269200 -11765.1 -45.5015 538.054 -45.5015 -11509 94.6134 534.827 88.7294 -13075.4 GPRESSURE: 1269200 650.826 -17.7741 304.044 33.762 888.805 114.446 320.16 132.732 -940.642 PRESSAVG: 1269200 717.051 68.9641 135.011 68.9641 668.867 -124.339 133.958 -128.252 -1400.86 GPRESSAVG: 1269200 716.562 61.0041 130.049 75.0019 670.353 -124.14 131.491 -123.923 -1396.89 ENERGY: 1269200 6355.5075 12196.1649 4969.1027 240.9817 -113512.3317 1265.6158 3.1370 0.0000 34925.6581 -53556.1640 305.9969 -88481.8221 -53379.0371 307.2017 -12116.5079 199.6629 455613.2050 -4.9814 -3.3236 SMD 1269300 -16.1363 -9.59152 -7.54429 0 -0 79.6544 PRESSURE: 1269300 -11692.9 -61.2502 612.311 -61.2502 -11612.5 140.221 616.228 137.455 -13329.9 GPRESSURE: 1269300 715.411 190.338 416.812 20.2897 681.527 63.4146 423.943 142.676 -1033.22 PRESSAVG: 1269300 616.157 142.919 165.374 142.919 587.475 -35.426 166.52 -40.4886 -1321.55 GPRESSAVG: 1269300 607.926 157.684 168.447 125.349 580.119 -39.2741 169.064 -42.3316 -1320.82 ENERGY: 1269300 6284.9647 12241.2726 4939.6704 250.3162 -113237.7131 1069.3620 2.3806 0.0000 35009.4319 -53440.3147 306.7309 -88449.7466 -53252.5536 306.5666 -12211.7773 121.2390 456786.4123 -39.3065 -44.2586 SMD 1269400 -15.6788 -9.50961 -7.66135 0 -0 119.974 PRESSURE: 1269400 -11769.5 -42.587 388.561 -42.587 -11529.3 78.0228 384.363 68.1947 -13245.6 GPRESSURE: 1269400 542.031 50.579 250.084 -32.0505 808.318 -23.716 47.5708 193.745 -1070.06 PRESSAVG: 1269400 659.137 -14.6318 208.074 -14.6318 679.169 -91.4403 206.899 -99.5624 -1336.16 GPRESSAVG: 1269400 655.672 -12.3952 210.103 -0.357587 685.214 -77.6673 200.839 -100.58 -1336.53 ENERGY: 1269400 6326.1993 12226.1493 4925.0673 256.7314 -113704.4473 1439.6014 1.6992 0.0000 35012.1122 -53516.8872 306.7544 -88528.9994 -53331.9930 307.0525 -12181.4712 93.4279 455955.2980 0.7146 1.4527 SMD 1269500 -15.074 -8.92317 -7.4017 0 -0 29.4245 PRESSURE: 1269500 -12119.8 524.094 707.461 524.094 -11255.3 -185.94 703.513 -201.078 -13406 GPRESSURE: 1269500 317.035 314.298 368.165 175.552 851.113 -175.103 530.152 -246.341 -1414.17 PRESSAVG: 1269500 523.47 138.292 147.317 138.292 862.945 -23.8538 143.249 -34.076 -1341.65 GPRESSAVG: 1269500 527.476 129.958 146.151 138.637 861.627 -19.7691 153.46 -30.8115 -1338.75 ENERGY: 1269500 6248.1128 12179.6330 4962.6121 240.4492 -113511.0733 1308.8272 1.4748 0.0000 35111.6986 -53458.2655 307.6269 -88569.9641 -53270.5209 307.6527 -12260.3809 -82.0072 456526.3038 14.9201 16.7830 SMD 1269600 -15.2784 -8.11905 -6.85345 0 0 -161.383 PRESSURE: 1269600 -11874.4 152.081 975.971 152.081 -11275.5 36.6901 969.641 14.9193 -13395.4 GPRESSURE: 1269600 422.191 -14.4321 766.588 108.757 790.937 -151.367 605.888 -43.1803 -1410.74 PRESSAVG: 1269600 430.835 106.766 244.162 106.766 688.5 -19.342 241.1 -38.5849 -1080.32 GPRESSAVG: 1269600 431.032 113.038 235.98 114.305 694.114 -36.0862 240.937 -31.967 -1092.57 ENERGY: 1269600 6294.3295 12352.6929 4989.4138 227.2321 -113569.6490 1313.7364 2.5910 0.0000 34943.1461 -53446.5071 306.1501 -88389.6533 -53260.5466 307.0014 -12181.7762 -65.8692 456282.7022 13.0061 10.8601 SMD 1269700 -15.0232 -8.56986 -6.78134 0 0 -186.782 PRESSURE: 1269700 -11340.4 244.12 405.693 244.12 -11375.8 -293.062 402.056 -307.455 -13581.8 GPRESSURE: 1269700 980.745 5.08123 346.998 64.4249 842.99 -235.655 234.909 -182.261 -1532.84 PRESSAVG: 1269700 638.054 23.7416 266.764 23.7416 639.5 -116.052 260.638 -136.874 -1317.81 GPRESSAVG: 1269700 638.677 20.0249 273.668 19.741 637.035 -111.595 257.465 -126.731 -1311.93 ENERGY: 1269700 6228.1127 12129.5363 5004.4722 251.8220 -113510.2472 1246.3194 1.8226 0.0000 35116.9739 -53531.1881 307.6731 -88648.1619 -53343.7217 307.5130 -12099.3184 96.9664 456309.2674 -13.4174 -12.0726 SMD 1269800 -15.4302 -8.7646 -7.05633 0 0 -91.5983 PRESSURE: 1269800 -11592.6 275.836 475.045 275.836 -11987.9 47.5369 467.832 33.5545 -12911.6 GPRESSURE: 1269800 834.086 393.059 139.379 173.582 592.767 128.193 433.781 87.2335 -1065.62 PRESSAVG: 1269800 604.154 90.8115 155.788 90.8115 574.729 -1.68859 149.973 -16.1483 -1312.7 GPRESSAVG: 1269800 604.809 92.6348 166.629 78.61 579.737 -5.51803 139.437 -30.4114 -1312.25 ENERGY: 1269800 6383.5791 12177.6821 5001.1796 247.9823 -113548.3734 1326.4638 2.5615 0.0000 34886.1341 -53522.7909 305.6506 -88408.9250 -53339.9585 306.1891 -12164.0277 120.4117 456436.5519 -44.6061 -42.5677 SMD 1269900 -15.3786 -9.47835 -7.22103 0 0 -34.7296 PRESSURE: 1269900 -11365.4 -80.2328 152.99 -80.2328 -11632 -39.4308 146.6 -52.7279 -13669 GPRESSURE: 1269900 1106.86 -21.1017 197.146 -45.3259 788.469 43.5957 194.104 51.0665 -1365.72 PRESSAVG: 1269900 691.956 85.9689 143.219 85.9689 708.349 -98.4492 135.658 -114.689 -1413.69 GPRESSAVG: 1269900 692.882 71.4619 141.019 102.872 703.961 -98.6347 137.272 -114.731 -1406.03 ENERGY: 1269900 6237.1408 12200.3427 4988.8042 249.7956 -113316.1273 1238.3102 3.2356 0.0000 34952.0124 -53446.4859 306.2278 -88398.4983 -53261.9461 307.3261 -12222.1152 176.5353 456208.2714 -4.4612 -3.0622 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1270000 -15.9173 -9.6657 -7.46209 0 -0 48.6681 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1270000 -11732.5 439.602 142.462 439.602 -12020.8 -78.2744 139.617 -89.9073 -13853.2 GPRESSURE: 1270000 641.378 367.115 202.365 412.444 398.827 113.088 219.024 25.2655 -1901.81 PRESSAVG: 1270000 646.784 113.921 113.229 113.921 702.172 -106.377 106.85 -116.513 -1309.39 GPRESSAVG: 1270000 648.314 123.812 114.836 106.645 691.21 -102.956 110.102 -109.605 -1317.05 TIMING: 1270000 CPU: 251.073, 0.0229084/step Wall: 251.073, 0.0229084/step, 38.1107 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270000 6311.0813 12190.8426 5047.2323 255.4556 -113324.1508 965.6028 3.9459 0.0000 35101.9636 -53448.0267 307.5416 -88549.9903 -53257.7830 307.1339 -12535.5224 -287.2016 456987.2647 13.1893 7.4919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1270000 WRITING COORDINATES TO DCD FILE AT STEP 1270000 WRITING COORDINATES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART VELOCITIES SMD 1270100 -15.7203 -9.52815 -7.52404 0 -0 69.8405 PRESSURE: 1270100 -11207.3 183.576 -14.2479 183.576 -11353.9 -21.2528 -14.8384 -37.2868 -13079.8 GPRESSURE: 1270100 934.333 95.4343 -13.6455 55.1286 1067.05 -71.3391 71.3492 107.661 -983.533 PRESSAVG: 1270100 682.288 49.6702 126.097 49.6702 585.783 29.6889 125.926 17.4011 -1271.52 GPRESSAVG: 1270100 674.589 45.8924 119.747 57.2631 588.674 30.9682 131.936 15.7723 -1269.8 ENERGY: 1270100 6238.0287 12213.4525 4969.7718 249.8898 -113634.6714 1366.7007 3.1081 0.0000 35130.0279 -53463.6919 307.7875 -88593.7199 -53282.0895 307.7365 -11880.3161 339.2835 456575.7699 -1.1503 -2.1806 SMD 1270200 -15.3722 -9.47911 -7.19259 0 0 -45.6512 PRESSURE: 1270200 -11617.3 -55.896 75.3075 -55.896 -12239.8 -173.46 71.8738 -185.802 -13521.8 GPRESSURE: 1270200 405.424 -19.0921 130.681 -230.359 -27.1024 -147.833 385.005 -85.7677 -1496.49 PRESSAVG: 1270200 618.179 8.4162 119.872 8.4162 626.213 -56.4929 116.02 -72.6944 -1299.43 GPRESSAVG: 1270200 622.073 14.905 117.248 3.56077 622.182 -50.4658 114.494 -73.7292 -1301.3 ENERGY: 1270200 6264.3288 12091.9071 5001.4269 259.0463 -113540.6015 1265.9407 2.2218 0.0000 35287.6046 -53368.1254 309.1680 -88655.7300 -53175.8586 307.4209 -12459.6406 -372.7212 456261.1109 -18.3468 -19.0159 SMD 1270300 -15.6609 -9.02996 -6.7682 0 0 -193.428 PRESSURE: 1270300 -11223.5 284.275 182.097 284.275 -11348.5 -120.7 184.521 -136.601 -12994.4 GPRESSURE: 1270300 848.608 325.97 285.19 75.5917 1058.9 -116.919 297.556 43.6955 -1103.45 PRESSAVG: 1270300 701.459 52.6775 122.794 52.6775 602.682 -24.8862 121.279 -40.1324 -1291.78 GPRESSAVG: 1270300 699.815 52.5383 121.015 50.1821 613.675 -37.1069 123.41 -31.2279 -1295.18 ENERGY: 1270300 6282.9456 12294.6422 4992.0352 236.0122 -113709.5009 1472.2634 1.7163 0.0000 35099.1447 -53330.7413 307.5169 -88429.8860 -53141.7760 307.7106 -11855.4847 268.0214 455873.8841 4.1208 6.1033 SMD 1270400 -15.1959 -8.52096 -6.62746 0 0 -242.668 PRESSURE: 1270400 -11064.4 23.4802 271.78 23.4802 -11856.6 44.9871 274.304 28.8332 -13583.1 GPRESSURE: 1270400 811.349 -187.642 433.981 -31.7345 656.091 171.197 399.327 -38.1118 -1552.56 PRESSAVG: 1270400 704.209 54.6817 213.855 54.6817 584.594 30.2934 216.526 14.5605 -1213.38 GPRESSAVG: 1270400 704.215 40.459 221.036 56.7334 579.038 33.7255 216.78 -4.87514 -1198.52 ENERGY: 1270400 6310.7788 12258.4702 4977.7388 247.9402 -113460.8093 1312.3020 2.7270 0.0000 35098.3924 -53252.4599 307.5103 -88350.8523 -53064.3277 309.0059 -12168.0212 -28.3727 455655.2538 25.1412 28.2435 SMD 1270500 -15.006 -8.03438 -6.56362 0 0 -265.193 PRESSURE: 1270500 -11394.6 -96.2749 197.349 -96.2749 -11500.3 273.731 200.352 250.238 -13524.3 GPRESSURE: 1270500 689.198 -124.476 -0.611155 -213.457 660.696 222.31 112.744 189.488 -1249.22 PRESSAVG: 1270500 690.031 -15.6772 150.576 -15.6772 558.351 43.7851 156.522 22.3428 -1303.91 GPRESSAVG: 1270500 693.611 -4.83782 135.455 -15.2998 561.968 36.4181 153.361 29.675 -1316.42 ENERGY: 1270500 6338.6144 12276.2073 4979.9282 264.3882 -113481.8562 1253.3578 2.3715 0.0000 35173.0031 -53193.9856 308.1640 -88366.9887 -53013.6557 308.7552 -12139.7547 33.5588 455541.5908 -18.5084 -20.2804 SMD 1270600 -15.077 -8.64617 -7.24903 0 0 -27.4354 PRESSURE: 1270600 -11661.4 96.4074 362.938 96.4074 -11324.6 63.0191 370.096 44.7359 -14034.5 GPRESSURE: 1270600 568.009 51.7772 316.955 161.044 638.555 -56.8837 210.673 -30.3453 -1678.46 PRESSAVG: 1270600 790.372 -37.6315 156.367 -37.6315 401.048 32.9425 159.983 12.3643 -1159 GPRESSAVG: 1270600 790.854 -48.461 167.671 -40.5281 399.429 33.8175 142.731 12.6564 -1151.3 ENERGY: 1270600 6222.7008 12133.8989 4967.8408 253.3091 -113016.3017 970.3647 2.3153 0.0000 35298.9673 -53166.9048 309.2676 -88465.8721 -52983.5021 308.1382 -12340.1410 -157.2995 456022.0539 10.8081 12.9939 SMD 1270700 -15.3618 -8.81529 -7.70537 0 -0 130.75 PRESSURE: 1270700 -11641.6 46.4636 614.561 46.4636 -12307.7 146.514 609.386 122.698 -13391.6 GPRESSURE: 1270700 359.838 104.113 102.391 -13.026 53.2196 51.6069 231.586 13.5442 -1389.47 PRESSAVG: 1270700 723.253 14.8894 169.69 14.8894 593.322 0.748127 168.466 -20.5892 -1256.53 GPRESSAVG: 1270700 716.337 23.6059 162.487 16.5269 595.288 10.5621 186.302 -19.5504 -1256.61 ENERGY: 1270700 6321.1087 12264.2334 4970.8741 271.4465 -113607.7898 1333.5468 2.5277 0.0000 35220.6276 -53223.4249 308.5812 -88444.0526 -53039.3513 309.3603 -12446.9576 -325.4714 455539.1075 20.0141 18.3397 SMD 1270800 -15.2836 -8.61564 -7.09966 0 0 -80.0178 PRESSURE: 1270800 -10773 -3.86649 825.929 -3.86649 -11553.6 -25.3828 834.236 -39.9999 -12559.5 GPRESSURE: 1270800 1270.04 -62.9194 421.379 -112.193 841.59 -117.415 389.665 -135.219 -614.108 PRESSAVG: 1270800 742.78 -18.4307 265.983 -18.4307 492.381 -15.8158 267.987 -32.8478 -1334.11 GPRESSAVG: 1270800 744.033 -14.4921 269.441 -23.2516 498.579 -18.6828 260.404 -24.4736 -1341.6 ENERGY: 1270800 6288.3553 12343.4226 4973.1307 251.1162 -113326.5782 1303.2717 1.0345 0.0000 34965.8393 -53200.4080 306.3489 -88166.2473 -53017.4973 307.6486 -11628.6869 499.1736 456057.1760 -32.9814 -32.9947 SMD 1270900 -14.9943 -8.27038 -6.60589 0 0 -251.899 PRESSURE: 1270900 -11658.2 256.882 442.635 256.882 -11639.4 74.1399 450.003 57.8269 -13541.3 GPRESSURE: 1270900 488.993 151.469 251.4 107.854 745.067 -170.204 390.133 -140.908 -1361.89 PRESSAVG: 1270900 742.783 -5.36215 238.27 -5.36215 533.378 -25.3006 247.86 -41.5196 -1310.57 GPRESSAVG: 1270900 746.276 -11.1542 244.696 -6.3404 529.648 -30.4237 254.946 -46.81 -1305.28 ENERGY: 1270900 6341.8787 12147.3701 4996.4370 219.7961 -113471.2506 1353.6474 2.2925 0.0000 35262.4958 -53147.3331 308.9481 -88409.8289 -52962.1492 307.4843 -12279.6245 -42.6089 456248.7511 -11.4710 -9.7864 SMD 1271000 -14.7317 -8.45077 -6.53449 0 0 -277.05 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1271000 -11689.3 -230.929 579.705 -230.929 -11852.7 -50.9313 578.588 -81.8866 -13438.1 GPRESSURE: 1271000 482.24 -68.1045 395.349 -203.813 339.776 -270.528 478.834 -128.201 -1410.01 PRESSAVG: 1271000 711.79 24.25 244.428 24.25 571.73 -73.2565 246.658 -95.474 -1292.35 GPRESSAVG: 1271000 707.2 23.106 245.051 22.5048 573.929 -76.93 251.117 -91.7478 -1293.93 TIMING: 1271000 CPU: 273.867, 0.0227947/step Wall: 273.867, 0.0227947/step, 37.9151 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1271000 6269.6875 12305.4266 4986.9206 243.5698 -113300.0643 1136.8913 4.7964 0.0000 35187.5159 -53165.2562 308.2911 -88352.7721 -52978.3062 307.9957 -12326.6890 -195.9970 456310.2866 -2.9437 -4.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1271000 WRITING COORDINATES TO DCD FILE AT STEP 1271000 WRITING COORDINATES TO RESTART FILE AT STEP 1271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1271000 FINISHED WRITING RESTART VELOCITIES SMD 1271100 -14.5057 -8.87431 -6.19072 0 0 -396.823 PRESSURE: 1271100 -11999.5 149.714 567.531 149.714 -11880 -479.79 565.832 -504.1 -13575.3 GPRESSURE: 1271100 588.692 78.4916 197.025 31.483 468.071 -383.524 301.679 -385.11 -1218.67 PRESSAVG: 1271100 723.918 -83.3833 253.851 -83.3833 652.404 -46.1266 254.649 -74.3991 -1214.46 GPRESSAVG: 1271100 726.206 -68.9018 236.224 -76.1356 647.958 -38.9926 251.211 -81.058 -1212.33 ENERGY: 1271100 6412.1958 12180.1106 4948.9791 243.4129 -113365.4330 1154.0454 4.3961 0.0000 35246.5598 -53175.7332 308.8084 -88422.2930 -52991.1334 308.6391 -12484.9383 -53.9683 455954.7396 53.9535 53.9459 SMD 1271200 -15.1262 -8.75685 -7.02262 0 0 -108.173 PRESSURE: 1271200 -11096.4 -211.101 364.299 -211.101 -11567 137.791 365.599 111.964 -13585.1 GPRESSURE: 1271200 1079.11 27.5335 125.838 -196.637 607.918 96.4261 218.728 28.199 -1403.25 PRESSAVG: 1271200 665.965 -125.409 226.48 -125.409 581.615 36.3634 229.037 11.7462 -1345.41 GPRESSAVG: 1271200 667.756 -136.544 247.219 -116.458 580.167 36.684 222.194 19.1679 -1343.74 ENERGY: 1271200 6383.7155 12300.8995 4968.2720 238.1074 -113325.3150 1125.3293 3.5787 0.0000 35173.8376 -53131.5750 308.1713 -88305.4126 -52954.5813 307.9353 -12082.8507 94.5931 456095.8794 -32.6097 -31.9380 LDB: ============= START OF LOAD BALANCING ============== 286.06 LDB: ============== END OF LOAD BALANCING =============== 286.06 SMD 1271300 -15.2579 -8.53897 -7.48076 0 -0 50.6356 PRESSURE: 1271300 -11292.3 -278.379 324.46 -278.379 -12008.2 326.604 318.807 300.149 -13178.3 GPRESSURE: 1271300 837.981 -237.31 211.629 -230.103 438.456 93.5803 312.946 275.209 -1191.38 PRESSAVG: 1271300 657.626 -29.9402 188.52 -29.9402 670.833 62.7067 186.199 38.2078 -1325.31 GPRESSAVG: 1271300 656.394 -24.2375 183.145 -37.7009 669.936 68.3805 194.098 34.7732 -1324.45 ENERGY: 1271300 6303.0363 12338.8774 4959.2367 240.5887 -113393.6400 1328.3409 3.1325 0.0000 35021.7977 -53198.6297 306.8392 -88220.4275 -53012.5097 308.4540 -12159.5797 28.3523 456587.1663 1.0500 0.6271 LDB: ============= START OF LOAD BALANCING ============== 288.369 LDB: TIME 288.37 LOAD: AVG 1.49724 MAX 1.54855 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21903 LDB: TIME 288.37 LOAD: AVG 1.49724 MAX 1.54855 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21903 LDB: ============== END OF LOAD BALANCING =============== 288.371 SMD 1271400 -14.9779 -8.56149 -7.0385 0 0 -103.348 PRESSURE: 1271400 -11579.2 49.8599 362.335 49.8599 -11042.4 -141.357 364.764 -165.472 -13378.4 GPRESSURE: 1271400 946.683 68.4174 240.865 212.282 1142.01 -127.78 270.168 -39.3289 -1300.08 PRESSAVG: 1271400 582.19 -38.9576 53.2572 -38.9576 677.372 113.969 50.3848 88.2836 -1276.36 GPRESSAVG: 1271400 582.56 -43.4058 56.5693 -37.5788 677.496 113.844 46.4937 88.2545 -1283.45 ENERGY: 1271400 6269.4393 12270.3567 4994.3155 240.3959 -113276.2950 1174.9074 2.0434 0.0000 35101.4597 -53223.3772 307.5372 -88324.8369 -53042.4040 308.0619 -12000.0135 262.8690 456672.0184 -5.5980 -7.7992 SMD 1271500 -15.1619 -8.63025 -6.62303 0 0 -248.029 PRESSURE: 1271500 -11749.2 -173.465 144.846 -173.465 -11560.3 -303.432 143.596 -315.474 -14034.1 GPRESSURE: 1271500 576.776 -266.975 55.9789 -183.32 701.761 -109.493 160.952 -203.375 -1720.4 PRESSAVG: 1271500 577.795 -2.38606 36.5189 -2.38606 772.774 -18.0512 40.0034 -36.5124 -1348.49 GPRESSAVG: 1271500 579.051 -4.31593 32.9502 1.73111 771.787 -17.9949 42.4477 -34.2295 -1344.34 ENERGY: 1271500 6430.6275 12240.3189 5011.2697 251.3614 -113577.5308 1281.2502 1.0755 0.0000 35093.0762 -53268.5514 307.4637 -88361.6276 -53083.3840 308.1469 -12447.8574 -147.2873 456323.2122 0.6929 2.1674 SMD 1271600 -15.11 -8.89877 -6.88927 0 0 -155.888 PRESSURE: 1271600 -11475.8 23.021 -63.0374 23.021 -11842.5 -18.2031 -62.1546 -41.7004 -14024.3 GPRESSURE: 1271600 785.037 -141.511 -59.5781 -37.4709 418.455 23.568 60.7499 72.8922 -1639.11 PRESSAVG: 1271600 664.166 -12.4879 92.7072 -12.4879 807.71 17.5796 94.7525 -0.397046 -1414.34 GPRESSAVG: 1271600 662.384 -11.3038 94.2114 -16.1105 810.328 11.736 102.657 -10.8052 -1407.01 ENERGY: 1271600 6350.0993 12145.7858 4965.0689 236.0731 -113667.9751 1421.6917 2.2146 0.0000 35334.8778 -53212.1639 309.5822 -88547.0417 -53023.3768 308.7708 -12447.5569 -145.2075 455641.0534 19.1796 21.9022 SMD 1271700 -14.8519 -8.9912 -7.11919 0 0 -76.3595 PRESSURE: 1271700 -11903.8 -253.118 -92.106 -253.118 -12066.8 47.2161 -98.881 28.2606 -13675.4 GPRESSURE: 1271700 528.093 -65.7763 -20.42 -107.338 399.378 -101.535 32.6443 -83.3326 -1559.44 PRESSAVG: 1271700 593.507 28.6889 64.9103 28.6889 764.098 75.7603 58.6629 56.428 -1294.26 GPRESSAVG: 1271700 594.388 35.4817 55.133 21.0468 765.091 82.7212 55.5655 61.2723 -1299.08 ENERGY: 1271700 6366.2873 12229.4991 4955.0286 257.2372 -113714.5728 1393.4509 1.4894 0.0000 35257.2797 -53254.3007 308.9024 -88511.5804 -53068.4312 308.4719 -12548.6543 -210.6572 456617.8272 21.1138 20.1320 SMD 1271800 -15.1379 -9.04936 -6.85236 0 0 -169.404 PRESSURE: 1271800 -11641.7 89.7984 7.81163 89.7984 -11426 96.4424 9.43937 93.7321 -13400.2 GPRESSURE: 1271800 582.613 160.952 178.597 182.969 765.746 -22.5887 100.041 -79.8088 -1205.43 PRESSAVG: 1271800 732.592 -75.5322 169.747 -75.5322 638.703 -52.1911 166.108 -63.2516 -1367.6 GPRESSAVG: 1271800 734.661 -70.4349 178.732 -66.1147 629.014 -59.861 161.147 -57.1785 -1369.97 ENERGY: 1271800 6370.9113 12421.4110 4963.7187 251.7623 -113773.4196 1480.8387 0.8165 0.0000 35096.8040 -53187.1572 307.4964 -88283.9611 -53004.9529 308.7814 -12155.9708 47.6423 456280.8285 1.2312 -2.0978 SMD 1271900 -15.5027 -8.835 -7.31213 0 0 -10.0296 PRESSURE: 1271900 -11601.5 238.437 271.72 238.437 -11310.7 286.865 276.522 280.729 -13581.7 GPRESSURE: 1271900 535.732 113.69 337.68 175.129 623.347 181.659 290.781 109.352 -1588.34 PRESSAVG: 1271900 690.405 -49.7208 138.683 -49.7208 784.256 67.2371 143.544 61.8463 -1412.84 GPRESSAVG: 1271900 691.082 -51.6719 131.772 -59.4679 777.773 66.303 149.312 63.6961 -1413.15 ENERGY: 1271900 6387.0064 12319.9765 4946.6531 229.4286 -113345.8102 1180.5694 0.9198 0.0000 35106.9261 -53174.3304 307.5851 -88281.2566 -52989.0361 308.4538 -12164.6269 -143.0865 457103.0173 20.6067 18.5692 SMD 1272000 -15.2757 -9.05109 -7.17536 0 0 -57.8899 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1272000 -11899.4 -216.526 191.975 -216.526 -10956.2 50.2755 194.34 34.0184 -13113.9 GPRESSURE: 1272000 403.901 -100.953 44.7117 -2.80864 743.035 -87.6863 210.244 61.65 -1229.42 PRESSAVG: 1272000 660.624 -25.9253 155.176 -25.9253 709.252 130.189 158.964 119.187 -1361.58 GPRESSAVG: 1272000 657.487 -37.7289 157.901 -18.4481 716.431 141.448 152.786 113.872 -1356.87 TIMING: 1272000 CPU: 296.705, 0.022838/step Wall: 296.705, 0.022838/step, 37.9809 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1272000 6387.9123 12173.4004 4917.1003 262.5546 -113364.3004 1182.7523 1.3302 0.0000 35294.2725 -53144.9777 309.2265 -88439.2502 -52956.5283 308.1771 -11989.8003 -27.4948 456672.7824 2.7637 5.6819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1272000 WRITING COORDINATES TO DCD FILE AT STEP 1272000 WRITING COORDINATES TO RESTART FILE AT STEP 1272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1272000 FINISHED WRITING RESTART VELOCITIES SMD 1272100 -15.1618 -9.1152 -7.04344 0 0 -104.066 PRESSURE: 1272100 -12073.2 -29.3382 19.8249 -29.3382 -10786 70.6011 23.482 52.4103 -12982.4 GPRESSURE: 1272100 348.802 41.248 150.062 10.2529 586.741 18.9436 46.9894 37.0363 -916.518 PRESSAVG: 1272100 547.29 -75.4627 106.347 -75.4627 629.196 57.6744 106.797 43.3168 -1190.57 GPRESSAVG: 1272100 552.802 -71.7968 112.125 -76.364 626.546 44.4878 101.934 52.256 -1187.71 ENERGY: 1272100 6389.5167 12314.7517 4949.9920 236.2409 -113250.8280 1229.9703 1.6558 0.0000 35025.1059 -53103.5948 306.8682 -88128.7007 -52926.3095 308.5381 -11947.2013 6.3416 456829.3436 -4.6957 -2.7862 SMD 1272200 -15.241 -9.19616 -6.9929 0 0 -121.969 PRESSURE: 1272200 -11575.4 125.481 171.33 125.481 -11495.7 -260.865 175.577 -272.572 -13510.7 GPRESSURE: 1272200 725.192 85.1309 209.532 76.4402 724.972 -211.371 137.475 -169.78 -1328.47 PRESSAVG: 1272200 622.155 44.8963 -48.1946 44.8963 767.421 -0.838913 -42.4532 -14.9209 -1408.55 GPRESSAVG: 1272200 620.466 40.569 -45.448 47.8904 774.496 2.99115 -34.2062 -19.2329 -1405 ENERGY: 1272200 6388.5732 12347.6490 4921.6271 249.2548 -113339.6127 1120.3308 1.1780 0.0000 35261.6023 -53049.3976 308.9402 -88310.9999 -52865.2627 309.1706 -12193.9179 40.5649 456937.7129 -6.3246 -3.3456 SMD 1272300 -15.4546 -8.98123 -6.85499 0 0 -170.226 PRESSURE: 1272300 -11259.3 -111.782 207.639 -111.782 -11766.7 -25.979 224.613 -51.4145 -13077.5 GPRESSURE: 1272300 913.16 -131.349 155.126 -152.617 619.615 70.3256 184.083 2.22319 -834.11 PRESSAVG: 1272300 688.167 -94.6154 174.962 -94.6154 588.813 5.78054 185.817 -12.3572 -1319.38 GPRESSAVG: 1272300 685.139 -88.1537 165.653 -99.1656 597.152 -0.777178 173.161 -27.5971 -1323.48 ENERGY: 1272300 6396.6415 12248.6336 4961.1594 232.4442 -113189.0570 1253.2538 2.3141 0.0000 35110.6688 -52983.9417 307.6178 -88094.6105 -52798.3449 308.2731 -12034.5093 232.8883 456514.3040 -14.1333 -13.7295 SMD 1272400 -15.4113 -8.70227 -7.17064 0 0 -60.9202 PRESSURE: 1272400 -11335.8 -114.876 -118.469 -114.876 -11373.4 -122.277 -110.954 -142.002 -13268.4 GPRESSURE: 1272400 900.694 182.841 -113.264 32.4491 1076.9 73.6662 69.8332 -18.3927 -847.329 PRESSAVG: 1272400 615.365 -29.8636 -2.97735 -29.8636 719.314 7.31525 6.98972 -15.0167 -1366.92 GPRESSAVG: 1272400 621.116 -33.3138 -1.36786 -26.1098 715.286 12.947 11.7471 -10.7937 -1372.4 ENERGY: 1272400 6376.9037 12290.3599 4900.0882 229.5139 -113615.8557 1350.3127 2.4237 0.0000 35517.1170 -52949.1366 311.1789 -88466.2537 -52764.1501 309.4873 -11992.5195 376.7545 456312.5389 -10.7478 -12.0002 SMD 1272500 -15.307 -8.57124 -7.72533 0 -0 131.431 PRESSURE: 1272500 -12297.6 -352.775 80.7084 -352.775 -12143.7 359.073 89.078 336.77 -14089.7 GPRESSURE: 1272500 -71.7146 -190.26 -6.5127 -105.943 284.006 282.52 88.7809 227.354 -1851.98 PRESSAVG: 1272500 703.033 -131.076 -12.4518 -131.076 787.819 21.2485 -4.44102 -1.14266 -1402.13 GPRESSAVG: 1272500 700.458 -118.142 -4.62317 -141.892 779.682 21.5209 2.95255 0.518047 -1403.68 ENERGY: 1272500 6358.6933 12425.5313 4924.2347 270.0553 -113435.8084 1140.5039 2.5176 0.0000 35421.1427 -52893.1296 310.3380 -88314.2723 -52706.9101 309.7737 -12843.6636 -546.5614 455737.9230 29.5747 25.4875 SMD 1272600 -15.4498 -8.83647 -7.69757 0 -0 121.44 PRESSURE: 1272600 -11245.4 -269.459 238.908 -269.459 -11254.2 -16.7839 240.702 -46.6126 -13241.1 GPRESSURE: 1272600 904.02 -107.107 0.0686 -128.854 1162.86 91.7235 49.9905 29.6003 -1148.34 PRESSAVG: 1272600 766.328 -46.7195 31.503 -46.7195 739.79 109.378 36.1405 84.7616 -1452.9 GPRESSAVG: 1272600 767.69 -63.2887 25.5703 -34.4076 736.498 108.66 21.1511 88.1704 -1453.35 ENERGY: 1272600 6430.2503 12239.4716 4925.6908 240.5681 -113432.0695 1314.8818 4.2626 0.0000 35375.9698 -52900.9744 309.9422 -88276.9442 -52719.0770 310.4048 -11913.5515 306.1785 455039.1797 17.7405 16.9463 SMD 1272700 -15.3522 -8.65014 -7.53516 0 -0 64.6707 PRESSURE: 1272700 -11606.6 -200.262 237.027 -200.262 -11595.3 -232.707 245.945 -260.976 -13870.1 GPRESSURE: 1272700 485.261 -143.626 428.149 -173.94 731.373 -63.2804 263.652 -11.7678 -1508.17 PRESSAVG: 1272700 700.125 -121.418 -38.779 -121.418 787.389 19.3596 -33.8582 -8.48585 -1566.44 GPRESSAVG: 1272700 694.147 -117.735 -28.4179 -131.172 794.719 19.9331 -23.8016 -6.68321 -1563.4 ENERGY: 1272700 6460.2992 12232.7551 4970.3291 257.4169 -113488.5864 1298.5832 4.9216 0.0000 35281.0132 -52983.2681 309.1103 -88264.2813 -52792.2094 310.3212 -12357.3205 -97.1777 455257.6994 -26.3083 -24.8434 SMD 1272800 -15.7687 -8.69638 -6.9179 0 0 -150.11 PRESSURE: 1272800 -11500.7 -178.533 259.126 -178.533 -11252.5 112.01 263.141 98.9995 -13234.1 GPRESSURE: 1272800 697.389 -119.282 435.253 -148.999 830.996 211.1 303.222 129.572 -1126.09 PRESSAVG: 1272800 649.415 -64.9548 62.0635 -64.9548 614.411 96.4633 68.1792 72.6263 -1380.03 GPRESSAVG: 1272800 656.867 -62.5091 61.6309 -66.0745 611.993 98.8275 69.581 65.5863 -1383.51 ENERGY: 1272800 6432.4462 12355.4709 4994.7720 263.2093 -113463.7328 1172.6544 2.8439 0.0000 35200.2296 -53042.1065 308.4025 -88242.3361 -52856.4939 309.2499 -11995.7748 134.0997 456000.4502 -38.7330 -38.2167 SMD 1272900 -15.4375 -9.23839 -6.67842 0 0 -233.652 PRESSURE: 1272900 -11542.9 -261.297 24.5954 -261.297 -11945.4 126.71 26.0466 107.693 -13844.6 GPRESSURE: 1272900 666.535 -272.26 7.90773 -162.201 443.082 249.29 104.496 90.2573 -1634.1 PRESSAVG: 1272900 701.8 -80.8525 175.524 -80.8525 651.761 40.0693 178.956 24.0307 -1339.33 GPRESSAVG: 1272900 695.392 -77.3077 163.542 -81.7748 657.228 43.5592 180.238 24.156 -1332.79 ENERGY: 1272900 6430.7405 12299.5045 4984.8395 229.7532 -113430.1405 1120.9586 2.3398 0.0000 35354.0273 -53007.9770 309.7500 -88362.0043 -52817.2360 310.1019 -12444.2991 -174.8285 455833.9447 4.7424 6.6097 SMD 1273000 -15.2989 -9.20585 -6.85276 0 0 -173.433 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1273000 -11752.6 -339.661 6.27624 -339.661 -11833.9 121.48 10.8575 114.489 -13794.9 GPRESSURE: 1273000 700.467 -17.0772 -8.03792 -111.264 526.619 225.278 -42.1302 192.49 -1505.79 PRESSAVG: 1273000 875.853 -41.8953 52.5682 -41.8953 592.112 151.417 54.8759 137.733 -1349.81 GPRESSAVG: 1273000 875.219 -32.675 57.6407 -31.6316 585.017 149.018 59.5426 138.164 -1351.59 TIMING: 1273000 CPU: 319.581, 0.022876/step Wall: 319.581, 0.022876/step, 38.0378 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1273000 6409.1791 12353.8470 4920.9983 251.1068 -113478.4819 1396.2922 1.0602 0.0000 35075.7164 -53070.2820 307.3116 -88145.9983 -52888.0114 309.2437 -12460.4941 -92.9000 455425.6572 39.3853 36.2154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1273000 WRITING COORDINATES TO DCD FILE AT STEP 1273000 WRITING COORDINATES TO RESTART FILE AT STEP 1273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1273000 FINISHED WRITING RESTART VELOCITIES SMD 1273100 -15.4428 -8.95627 -6.8538 0 0 -173.42 PRESSURE: 1273100 -11030.2 -88.2343 318.996 -88.2343 -11725 -72.7418 337.63 -79.9852 -13561.9 GPRESSURE: 1273100 862.6 6.56208 206.48 8.33872 249.625 -90.3027 330.097 -25.64 -1499.99 PRESSAVG: 1273100 836.36 -24.275 77.4356 -24.275 569.614 0.0190288 88.4949 -9.2815 -1365.76 GPRESSAVG: 1273100 828.483 -28.2763 70.4044 -35.7103 569.552 -3.44478 90.1096 -7.08372 -1368.17 ENERGY: 1273100 6415.9768 12175.1938 4906.7370 246.2201 -113430.1538 1255.0730 1.4831 0.0000 35476.5727 -52952.8973 310.8237 -88429.4700 -52765.1748 309.4430 -12105.6716 -129.2564 455994.7225 13.4031 9.9554 SMD 1273200 -15.4348 -8.79005 -7.40692 0 -0 18.3842 PRESSURE: 1273200 -11305.4 -45.943 -203.044 -45.943 -11553.2 113.303 -186.066 100.131 -13566.9 GPRESSURE: 1273200 596.261 62.9177 -134.379 43.0109 426.511 140.836 -110.137 192.266 -1513.93 PRESSAVG: 1273200 733.228 -30.2986 67.7555 -30.2986 602.653 37.1398 86.6852 25.9631 -1400.16 GPRESSAVG: 1273200 734.212 -51.2979 68.4806 -20.6203 609.476 37.9415 78.1796 18.3978 -1397.8 ENERGY: 1273200 6362.9472 12266.2892 4986.8901 243.9043 -113435.3357 1264.0253 1.7669 0.0000 35232.6094 -53076.9034 308.6862 -88309.5127 -52881.9980 309.5227 -12141.8331 -163.7199 456199.1693 -21.4256 -18.0375 SMD 1273300 -15.5339 -8.49569 -7.42528 0 -0 24.414 PRESSURE: 1273300 -11301.7 -318.294 352.09 -318.294 -11908.8 -101.788 360.485 -112.578 -13515.9 GPRESSURE: 1273300 838.142 -101.69 31.3809 -237.156 575.583 -26.6921 320.469 25.2101 -1197.15 PRESSAVG: 1273300 739.231 -48.9193 139.754 -48.9193 555.979 -15.6516 151.144 -26.8189 -1312.14 GPRESSAVG: 1273300 741.88 -36.1648 144.76 -50.5025 563.038 -14.1881 152.448 -9.84002 -1317.26 ENERGY: 1273300 6379.2230 12294.5480 5033.3858 247.5998 -113400.5943 1190.3866 2.3889 0.0000 35277.8309 -52975.2312 309.0824 -88253.0622 -52784.8161 309.6532 -12242.1228 72.1926 454581.2555 -5.6428 -4.1134 SMD 1273400 -15.0491 -8.38239 -7.14444 0 0 -73.4951 PRESSURE: 1273400 -10773.5 152.072 33.4887 152.072 -11347.9 -108.999 42.6718 -124.35 -13416.2 GPRESSURE: 1273400 1038.34 213.76 59.7486 397.924 1047.18 86.6649 130.701 -41.1078 -1069.2 PRESSAVG: 1273400 638.318 -87.9535 92.3148 -87.9535 704.089 -17.2612 100.228 -32.2447 -1330.24 GPRESSAVG: 1273400 640.266 -85.1779 85.3694 -83.0906 691.579 -17.7297 107.219 -35.7741 -1325.43 ENERGY: 1273400 6413.5779 12314.1301 4975.3447 259.6584 -113923.1140 1503.6882 3.3720 0.0000 35504.5478 -52948.7951 311.0688 -88453.3428 -52767.9460 310.5203 -11845.8623 338.7714 455181.8168 4.0540 2.1397 SMD 1273500 -15.2864 -8.55326 -6.71353 0 0 -223.537 PRESSURE: 1273500 -11164.8 192.386 39.9323 192.386 -11444.5 -20.7359 51.6448 -32.1029 -13764.1 GPRESSURE: 1273500 435.904 163.02 -25.5363 137.799 793.617 118.182 -46.18 58.8856 -1485.69 PRESSAVG: 1273500 673.558 -38.3735 116.282 -38.3735 761.999 11.4236 130.276 0.0665181 -1426.15 GPRESSAVG: 1273500 676.37 -31.8614 116.042 -42.472 762.622 12.8831 117.339 -6.42345 -1427.56 ENERGY: 1273500 6505.4047 12332.6087 4935.8991 234.6523 -113745.1159 1317.0041 3.4187 0.0000 35345.2394 -53070.8889 309.6730 -88416.1283 -52886.7798 309.8357 -12124.4687 -85.3893 455820.7697 3.1342 3.8104 SMD 1273600 -15.4217 -8.65024 -6.53052 0 0 -287.461 PRESSURE: 1273600 -11428.8 -287.029 -390.538 -287.029 -11497.5 -113.44 -379.388 -123.717 -13551 GPRESSURE: 1273600 891.819 -197.51 -229.604 -358.731 769.389 -59.9375 -146.107 87.3088 -1291.6 PRESSAVG: 1273600 770.719 -22.1909 34.0318 -22.1909 668.451 52.151 46.1103 42.4211 -1391.7 GPRESSAVG: 1273600 773.838 -29.3721 37.2905 -29.3772 674.698 55.229 48.8162 46.0909 -1388.69 ENERGY: 1273600 6401.9877 12309.3078 4930.8965 237.8982 -113503.3025 1272.5213 2.3452 0.0000 35295.4997 -53052.8459 309.2372 -88348.3457 -52869.9746 309.8212 -12159.0882 123.2039 456633.1846 15.8243 19.9478 SMD 1273700 -15.5864 -8.54724 -6.47165 0 0 -308.26 PRESSURE: 1273700 -11616.6 -327.749 -89.314 -327.749 -11597.3 179.681 -89.2299 172.362 -13569.4 GPRESSURE: 1273700 366.494 -194.498 -27.6419 -127.107 580.268 293.055 52.8761 188.265 -1418.13 PRESSAVG: 1273700 699.178 -122.23 -17.2687 -122.23 626.501 143.244 -12.7507 132.903 -1333.94 GPRESSAVG: 1273700 690.989 -122.398 -25.4241 -116.248 628.848 138.136 -5.70019 133.182 -1336.77 ENERGY: 1273700 6373.8071 12293.3883 4924.3742 237.4814 -113302.1974 1053.0296 1.7614 0.0000 35245.3994 -53172.9559 308.7983 -88418.3553 -52992.1458 309.6867 -12261.1274 -157.1234 455933.0273 -2.7523 -5.6431 SMD 1273800 -15.2004 -8.31793 -7.35572 0 0 -1.48692 PRESSURE: 1273800 -11695.5 -131.289 283.202 -131.289 -11216 143.764 285.557 141.867 -13672.6 GPRESSURE: 1273800 831.311 -168.72 207.88 -131.74 1084.22 118.073 136.162 -31.1072 -1071.58 PRESSAVG: 1273800 642.05 -123.439 77.8067 -123.439 755.062 52.2025 78.1641 50.4876 -1344.82 GPRESSAVG: 1273800 649.656 -114.401 79.5764 -132.961 753.019 50.2683 71.8458 46.2634 -1341.66 ENERGY: 1273800 6402.2682 12343.3174 4975.8456 254.2648 -113685.4408 1193.1375 2.0002 0.0000 35316.1133 -53198.4939 309.4178 -88514.6071 -53017.3672 309.3980 -12194.6823 281.3156 454012.0010 17.4313 20.3389 SMD 1273900 -15.2378 -8.26771 -7.50263 0 -0 49.2017 PRESSURE: 1273900 -11587.2 55.7304 -110.029 55.7304 -11265.8 139.797 -103.165 124.792 -13144.7 GPRESSURE: 1273900 1064.55 -41.4046 -167.134 -16.1291 839.894 -14.3434 42.135 -43.6613 -868.73 PRESSAVG: 1273900 741.701 -87.7608 -18.4678 -87.7608 696.583 41.218 -11.2305 31.9317 -1407.69 GPRESSAVG: 1273900 742.747 -103.343 -9.66256 -82.6026 693.535 43.7389 -10.45 28.2393 -1407.52 ENERGY: 1273900 6449.5336 12268.0212 4979.2178 233.7523 -113730.1411 1461.3951 1.4562 0.0000 35180.5968 -53156.1682 308.2305 -88336.7649 -52976.1656 309.0160 -11999.2214 345.2369 453622.2020 10.1992 9.5876 SMD 1274000 -15.6196 -7.82658 -7.68854 0 -0 113.44 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1274000 -11503.5 111.545 -69.0961 111.545 -11361.7 231.785 -63.072 213.576 -13449.3 GPRESSURE: 1274000 790.305 -164.487 27.5485 -90.4294 760.635 25.5521 96.3336 96.4592 -1110.64 PRESSAVG: 1274000 668.098 22.2657 38.5649 22.2657 752.112 -23.6914 44.2806 -42.512 -1464.38 GPRESSAVG: 1274000 663.213 20.7181 30.069 21.7207 757.82 -26.3795 53.026 -39.2538 -1457.64 TIMING: 1274000 CPU: 342.383, 0.0228014/step Wall: 342.383, 0.0228014/step, 37.9073 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1274000 6453.6674 12348.5115 5000.1468 236.7369 -113431.5087 1071.4130 1.7124 0.0000 35257.7618 -53061.5590 308.9066 -88319.3207 -52878.4830 309.9396 -12104.8426 146.7684 454453.4378 -14.7226 -12.2022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1274000 WRITING COORDINATES TO DCD FILE AT STEP 1274000 WRITING COORDINATES TO RESTART FILE AT STEP 1274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1274000 FINISHED WRITING RESTART VELOCITIES SMD 1274100 -15.2435 -7.65484 -7.32091 0 0 -14.6226 PRESSURE: 1274100 -11611.3 179.333 109.267 179.333 -11660 658.897 118.758 638.034 -14028.9 GPRESSURE: 1274100 529.194 160.32 191.3 116.701 781.093 338.989 29.7212 311.453 -1809.06 PRESSAVG: 1274100 743.188 -36.8698 -17.2545 -36.8698 693.292 94.1471 -9.38219 75.5465 -1356.2 GPRESSAVG: 1274100 741.629 -25.2236 -8.79057 -33.4534 688.456 92.283 -14.8604 82.8841 -1365.32 ENERGY: 1274100 6453.7939 12468.2296 4998.3447 258.1010 -113413.7781 999.7801 2.4423 0.0000 35116.7495 -53116.3371 307.6711 -88233.0866 -52930.5400 309.7576 -12433.4014 -166.2577 455312.6303 26.7604 21.5899 SMD 1274200 -15.076 -8.06416 -7.33426 0 0 -10.3319 PRESSURE: 1274200 -11686.3 84.5171 -79.4213 84.5171 -11358.8 285.422 -71.4504 277.638 -13455 GPRESSURE: 1274200 598.549 58.5853 81.6662 111.947 917.384 332.663 -161.141 233.32 -1237.39 PRESSAVG: 1274200 740.469 -33.4911 76.0746 -33.4911 601.331 192.202 87.683 176.255 -1307.45 GPRESSAVG: 1274200 733.531 -29.9394 74.8737 -33.6658 604.59 202.804 81.1901 167.595 -1306.02 ENERGY: 1274200 6407.5277 12387.2860 4943.1701 256.1507 -113514.3539 1262.8335 2.1543 0.0000 35072.1568 -53183.0748 307.2804 -88255.2316 -52992.9129 309.6835 -12166.6840 92.8491 455698.6633 11.4502 10.7003 SMD 1274300 -15.1537 -8.71146 -6.81788 0 0 -190.066 PRESSURE: 1274300 -11287.8 257.865 -238.836 257.865 -11960.5 277.091 -240.35 281.977 -13294.2 GPRESSURE: 1274300 794.12 114.63 -264.359 90.8513 522.06 183.518 -46.3704 225.686 -1056.42 PRESSAVG: 1274300 754.705 186.953 -103.452 186.953 651.122 77.2645 -102.103 75.247 -1387.54 GPRESSAVG: 1274300 755.063 174.236 -100.168 192.285 653.383 64.5956 -102.933 73.536 -1389.89 ENERGY: 1274300 6287.1753 12359.9163 4966.7101 253.5576 -113383.7374 1283.6126 1.4727 0.0000 35056.6689 -53174.6239 307.1447 -88231.2928 -52988.4020 308.6963 -12180.8183 86.5863 455225.3258 6.0941 6.1866 SMD 1274400 -14.8905 -9.03362 -6.71105 0 0 -227.527 PRESSURE: 1274400 -11603 -125.643 -177.637 -125.643 -11907.7 -61.0763 -179.486 -60.5901 -13561.2 GPRESSURE: 1274400 660.307 -217.457 -99.3919 -115.938 541.629 121.516 -145.209 110.531 -1174.82 PRESSAVG: 1274400 753.832 119.619 113.817 119.619 645.054 30.1417 110.904 31.9833 -1309.49 GPRESSAVG: 1274400 760.371 117.875 120.206 111.415 636.506 34.1362 112.063 48.8345 -1310.36 ENERGY: 1274400 6399.4630 12406.9481 4937.7852 236.5938 -113879.6589 1471.6859 1.1748 0.0000 35239.9911 -53186.0170 308.7509 -88426.0081 -53001.9693 308.8811 -12357.2921 9.0393 454723.6620 29.7993 28.8396 SMD 1274500 -14.8189 -9.23978 -6.77715 0 0 -204.911 PRESSURE: 1274500 -11598.7 202.403 267.639 202.403 -12098 287.58 274.659 278.717 -14298.9 GPRESSURE: 1274500 -85.9098 222.268 182.761 110.82 458.628 96.9805 34.1753 35.4424 -2010.15 PRESSAVG: 1274500 830.927 3.70364 110.986 3.70364 578.539 80.8287 114.801 76.2769 -1380.55 GPRESSAVG: 1274500 825.471 16.1324 101.955 -1.23945 576.192 78.1192 121.479 57.6721 -1369.38 ENERGY: 1274500 6425.4616 12317.7431 4984.6359 246.3504 -113146.8971 930.6261 0.9320 0.0000 35005.5825 -53235.5653 306.6971 -88241.1479 -53050.8800 308.6737 -12665.1898 -545.8112 455974.5230 9.6403 10.7602 SMD 1274600 -15.0357 -9.1725 -7.16429 0 0 -70.7671 PRESSURE: 1274600 -11208.8 -114.153 70.4699 -114.153 -11152.3 378.585 57.1648 374.723 -13244.3 GPRESSURE: 1274600 1065.58 -30.833 -68.3698 22.8681 1053.8 85.2555 -152.673 17.4755 -1093.63 PRESSAVG: 1274600 602.069 -9.94842 91.7019 -9.94842 699.098 23.1637 87.1898 17.3422 -1421.66 GPRESSAVG: 1274600 609.083 -10.209 88.0801 2.07473 702.058 29.4444 85.9396 20.6555 -1427.66 ENERGY: 1274600 6400.2631 12191.7764 4944.1864 239.2782 -113745.2150 1433.4761 1.2703 0.0000 35306.1616 -53228.8030 309.3306 -88534.9645 -53038.2379 308.5303 -11868.4887 341.9163 454749.2497 -40.1651 -38.8380 SMD 1274700 -15.0574 -8.18223 -6.98934 0 0 -131.892 PRESSURE: 1274700 -11908.9 -286.069 316.016 -286.069 -11380.8 35.7325 314.785 30.1501 -13864.6 GPRESSURE: 1274700 512.672 -154.951 85.7436 -199.74 968.271 -117.025 35.1335 -100.957 -1862.75 PRESSAVG: 1274700 742.312 -47.6719 120.033 -47.6719 691.278 110.831 111.126 109.307 -1374.8 GPRESSAVG: 1274700 742.566 -55.3225 121.756 -45.6724 681.768 113.821 119.732 102.208 -1374.1 ENERGY: 1274700 6449.5220 12238.0881 4982.8133 232.3467 -113543.6614 1235.8602 0.8871 0.0000 35238.2862 -53165.8577 308.7359 -88404.1439 -52978.4549 308.4564 -12384.7272 -127.2689 456276.3696 19.5978 16.7431 SMD 1274800 -15.5253 -8.16038 -6.81435 0 0 -193.029 PRESSURE: 1274800 -11387.1 -165.666 -6.73353 -165.666 -11397.7 -112.305 -8.98295 -118.781 -14014.9 GPRESSURE: 1274800 752.472 -49.8592 -105.935 -22.6598 659.515 -159.326 -180.622 -193.571 -1953.26 PRESSAVG: 1274800 626.538 -111.457 95.1339 -111.457 765.523 13.9335 94.9596 6.32575 -1366.06 GPRESSAVG: 1274800 625.682 -102.275 96.2953 -114.193 776.317 23.4451 89.6234 16.4363 -1369.51 ENERGY: 1274800 6354.7919 12198.3629 4973.5285 271.1810 -113471.1944 1206.4614 0.7633 0.0000 35196.3660 -53269.7394 308.3687 -88466.1054 -53083.9701 309.1562 -12266.5784 -180.4256 456038.0893 8.6678 10.8306 SMD 1274900 -15.2403 -8.30648 -7.3806 0 -0 3.33601 PRESSURE: 1274900 -11137.7 23.0667 68.213 23.0667 -11394.2 -245.767 65.6236 -251.103 -13742.2 GPRESSURE: 1274900 1117.8 71.1072 -93.8818 -58.3852 834.648 -12.7195 136.843 63.5377 -1648.49 PRESSAVG: 1274900 842.471 -31.786 26.3863 -31.786 769.443 19.9301 26.4311 16.9635 -1577.34 GPRESSAVG: 1274900 837.739 -48.6415 26.4642 -25.9628 773.214 10.3267 24.4729 18.1364 -1573.48 ENERGY: 1274900 6421.4569 12258.4074 5022.8988 228.3333 -113684.2356 1279.8174 0.6109 0.0000 35271.7258 -53200.9852 309.0289 -88472.7110 -53016.8458 308.8046 -12091.3645 101.3171 454563.1654 11.5250 12.4900 SMD 1275000 -15.4896 -8.32024 -7.3988 0 -0 9.31114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1275000 -11699.5 -99.7772 -142.867 -99.7772 -11751.7 -365.636 -148.604 -371.933 -13540.8 GPRESSURE: 1275000 909.223 -2.46444 30.9865 32.005 861.149 -130.306 55.9514 -156.062 -1076.79 PRESSAVG: 1275000 767.909 -102.3 111.201 -102.3 699.386 4.42394 108.277 2.12138 -1430.09 GPRESSAVG: 1275000 765.342 -96.8857 113.815 -106.515 704.587 9.49834 115.872 -1.40349 -1431.11 TIMING: 1275000 CPU: 365.241, 0.0228585/step Wall: 365.241, 0.0228585/step, 37.9959 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1275000 6308.6105 12161.0463 5027.2617 245.0164 -113652.8609 1177.8636 0.4453 0.0000 35418.7650 -53313.8521 310.3172 -88732.6171 -53122.2351 308.5993 -12330.6368 231.1957 454068.1319 12.4005 12.9393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1275000 WRITING COORDINATES TO DCD FILE AT STEP 1275000 WRITING COORDINATES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART VELOCITIES SMD 1275100 -15.3551 -8.50884 -6.97411 0 0 -138.571 PRESSURE: 1275100 -11546 298.341 -168.306 298.341 -11790.5 198.799 -161.706 187.835 -13736.4 GPRESSURE: 1275100 552.356 200.259 -146.712 103.135 557.546 220.922 -120.029 9.55491 -1778.35 PRESSAVG: 1275100 791.142 53.6143 46.4535 53.6143 728.56 77.1424 46.9539 68.386 -1448.38 GPRESSAVG: 1275100 793.455 67.1397 48.5277 45.985 721.935 70.4057 36.2354 68.011 -1454.59 ENERGY: 1275100 6268.2133 12263.8457 4963.1781 246.2021 -113386.4065 1209.2658 0.3553 0.0000 35123.8749 -53311.4712 307.7335 -88435.3461 -53119.8746 309.1125 -12357.6461 -222.8158 455720.0604 23.7754 20.2668 SMD 1275200 -14.9064 -8.38377 -7.01375 0 0 -125.148 PRESSURE: 1275200 -11362.1 28.1332 -185.214 28.1332 -11878.5 375.116 -172.529 363.399 -13431 GPRESSURE: 1275200 750.247 35.267 69.19 -24.4675 546.767 303.28 205.882 202.173 -1263.92 PRESSAVG: 1275200 773.356 63.7075 -40.3314 63.7075 733.728 192.771 -28.333 181.288 -1476.27 GPRESSAVG: 1275200 778.376 66.0492 -35.0335 58.6544 735.797 184.788 -16.8344 186.272 -1480.03 ENERGY: 1275200 6439.0895 12168.6415 4941.5708 236.4842 -113488.5245 1245.8714 0.7715 0.0000 35142.8704 -53313.2252 307.9000 -88456.0956 -53137.2412 308.1709 -12223.8675 11.0308 455265.0660 10.2707 11.3823 LDB: ============= START OF LOAD BALANCING ============== 377.46 LDB: ============== END OF LOAD BALANCING =============== 377.46 SMD 1275300 -14.711 -8.24601 -7.0905 0 0 -98.8324 PRESSURE: 1275300 -11762.4 82.7191 9.02708 82.7191 -11636.9 165.493 21.2617 159.156 -13722.9 GPRESSURE: 1275300 340.929 22.9697 66.626 -15.7322 427.707 115.859 -12.5783 34.3528 -1505.68 PRESSAVG: 1275300 629.552 7.7311 -0.911425 7.7311 639.828 76.7819 12.7803 70.5099 -1289.47 GPRESSAVG: 1275300 626.814 7.69566 -3.60087 12.7794 634.719 83.182 14.7058 66.9546 -1284.54 ENERGY: 1275300 6436.4932 12256.4076 4980.3266 254.3399 -113361.4242 1088.4283 0.5442 0.0000 35042.4150 -53302.4694 307.0198 -88344.8844 -53124.0448 307.5690 -12374.0721 -245.6817 455483.6551 -6.6979 -7.6689 LDB: ============= START OF LOAD BALANCING ============== 379.753 LDB: TIME 379.754 LOAD: AVG 1.50018 MAX 1.56183 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22048 LDB: TIME 379.755 LOAD: AVG 1.50018 MAX 1.56183 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22048 LDB: ============== END OF LOAD BALANCING =============== 379.756 SMD 1275400 -14.5988 -8.09447 -7.36627 0 0 -3.38168 PRESSURE: 1275400 -11453 192.769 16.831 192.769 -11702.6 69.8206 32.2685 58.1057 -13274.2 GPRESSURE: 1275400 464.864 128.119 75.5404 91.9683 461.745 -34.1031 171.924 -79.2919 -1397.21 PRESSAVG: 1275400 635.645 -8.04745 46.8522 -8.04745 670.815 100.677 59.2233 92.3357 -1264.04 GPRESSAVG: 1275400 637.763 -21.4054 47.7783 -5.55703 668.13 93.2129 54.7519 94.9605 -1264.79 ENERGY: 1275400 6352.3966 12195.6678 4984.7975 224.9231 -113261.1222 1066.5982 1.3211 0.0000 35092.8681 -53342.5497 307.4619 -88435.4179 -53151.8440 308.4085 -12143.2668 -156.8678 456734.0541 14.1413 13.7024 SMD 1275500 -15.0469 -7.72193 -7.5058 0 -0 44.7437 PRESSURE: 1275500 -11374.2 -128.041 -283.61 -128.041 -11738.8 216.111 -276.426 212.103 -13832.1 GPRESSURE: 1275500 870.514 -222.974 -199.328 13.0953 506.564 143.17 -150.135 89.2978 -1573.58 PRESSAVG: 1275500 733.403 -12.9489 -14.7521 -12.9489 651.851 -25.0578 -3.48228 -31.1795 -1496.78 GPRESSAVG: 1275500 741.775 -6.43413 -15.0431 -13.4903 656.123 -18.6425 -6.22144 -26.3069 -1494.49 ENERGY: 1275500 6424.3312 12288.4534 4905.2020 234.8878 -113686.7594 1367.6042 1.0893 0.0000 35168.5058 -53296.6856 308.1246 -88465.1914 -53114.5595 308.7117 -12315.0346 -65.5003 454910.1217 -37.1749 -32.1961 SMD 1275600 -15.2918 -8.18369 -7.70501 0 -0 113.601 PRESSURE: 1275600 -11698.8 -72.1122 -61.3061 -72.1122 -11643.1 -161.276 -57.999 -159.455 -13629.4 GPRESSURE: 1275600 660.574 -119.147 -41.4753 25.5416 645.751 -22.9879 67.2646 -91.0287 -1432.02 PRESSAVG: 1275600 677.374 -1.84017 7.78792 -1.84017 650.63 9.42643 14.461 2.97409 -1417.17 GPRESSAVG: 1275600 676.263 -4.28012 14.231 6.81134 650.848 18.7284 10.2496 -4.42681 -1412.12 ENERGY: 1275600 6422.1866 12331.9063 4962.7721 222.3163 -113524.4482 1302.3312 0.8751 0.0000 34942.0944 -53339.9662 306.1409 -88282.0606 -53154.3613 308.2314 -12323.7814 -41.8983 454326.2794 -29.7220 -28.3363 SMD 1275700 -15.6665 -8.6065 -7.22455 0 0 -53.6538 PRESSURE: 1275700 -12025.8 127.642 -123.939 127.642 -11927.1 -370.993 -123.845 -374.255 -13929.7 GPRESSURE: 1275700 199.051 121.778 8.70154 142.434 600.559 -241.712 -79.7876 -262.675 -1475.9 PRESSAVG: 1275700 735.133 4.86183 64.3298 4.86183 696.548 -0.131316 67.5038 -0.939786 -1338.19 GPRESSAVG: 1275700 727.869 9.91959 53.4627 -1.35449 694.706 -3.21898 69.3437 9.89622 -1336.81 ENERGY: 1275700 6379.9097 12271.4443 4980.5558 241.3816 -113577.9424 1219.8182 2.0438 0.0000 35089.0394 -53393.7497 307.4283 -88482.7890 -53211.4320 308.2632 -12627.5424 -225.4312 454927.3947 31.1643 28.5892 SMD 1275800 -15.8799 -8.41099 -6.86327 0 0 -179.509 PRESSURE: 1275800 -12092.9 -166.246 -138.651 -166.246 -11624.6 15.1222 -135.454 12.7767 -13931.2 GPRESSURE: 1275800 491.45 114.903 76.0631 35.35 622.507 137.02 9.72142 93.0251 -1519.91 PRESSAVG: 1275800 634.285 -51.3404 -0.985853 -51.3404 743.507 5.89499 0.925048 4.03574 -1447.8 GPRESSAVG: 1275800 636.85 -49.7163 14.0119 -51.111 740.102 5.99358 -0.744473 -3.96219 -1455.68 ENERGY: 1275800 6360.4146 12297.7269 4995.8336 242.7433 -113652.4962 1340.7810 2.6562 0.0000 35065.9880 -53346.3526 307.2264 -88412.3407 -53162.7510 308.1027 -12549.5463 -135.3175 455459.3097 -23.3350 -26.2438 SMD 1275900 -15.6219 -7.74643 -7.23886 0 0 -49.3774 PRESSURE: 1275900 -11677.1 -268.684 87.9693 -268.684 -11360.5 101.216 91.8772 99.7724 -13451.7 GPRESSURE: 1275900 687.221 -180.678 110.72 15.413 1013.57 186.707 104.991 11.5289 -1213.52 PRESSAVG: 1275900 613.17 -105.325 16.6527 -105.325 713.559 73.7289 20.3823 71.0673 -1429.63 GPRESSAVG: 1275900 612.671 -120.128 -7.18511 -99.7177 715.039 62.387 30.9139 74.9427 -1429.12 ENERGY: 1275900 6373.1598 12194.8187 4940.0862 230.6736 -113326.5070 1121.5689 1.6234 0.0000 35088.1462 -53376.4303 307.4205 -88464.5765 -53184.7603 308.1353 -12163.0659 162.4230 455312.0816 -34.3001 -33.8042 SMD 1276000 -15.7661 -7.98297 -7.32884 0 0 -18.4683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1276000 -11681.9 -254.207 -192.57 -254.207 -11568.2 265.719 -189.654 260.197 -13342.6 GPRESSURE: 1276000 393.61 -210.029 -29.0342 -123.523 529.16 139.245 -7.39818 170.48 -1315.53 PRESSAVG: 1276000 711.936 -115.919 26.1767 -115.919 791.118 119.498 28.6081 117.82 -1415.28 GPRESSAVG: 1276000 700.226 -105.15 45.6143 -117.976 785.315 121.572 14.1985 111.472 -1412.46 TIMING: 1276000 CPU: 388.202, 0.0229611/step Wall: 388.202, 0.0229611/step, 38.1601 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1276000 6254.5027 12365.8299 4916.0786 238.1022 -113306.8908 1097.6944 2.2185 0.0000 35050.6689 -53381.7956 307.0922 -88432.4645 -53194.2710 307.8695 -12197.5779 -130.9216 455751.4923 29.2575 24.3611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1276000 WRITING COORDINATES TO DCD FILE AT STEP 1276000 WRITING COORDINATES TO RESTART FILE AT STEP 1276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1276000 FINISHED WRITING RESTART VELOCITIES SMD 1276100 -15.1757 -7.99883 -7.39293 0 -0 3.45076 PRESSURE: 1276100 -11126.4 48.1612 114.702 48.1612 -11479.5 425.235 119.019 422.156 -13116.1 GPRESSURE: 1276100 687.95 -113.421 124.474 51.6147 834.67 385.751 -27.6709 279.685 -1180.01 PRESSAVG: 1276100 571.154 62.9116 21.6635 62.9116 755.061 108.802 24.0371 106.661 -1357.97 GPRESSAVG: 1276100 585.355 61.976 14.1763 62.6198 756.569 117.908 27.7484 110.172 -1359.49 ENERGY: 1276100 6332.0629 12316.7546 4954.0662 228.4552 -113437.2766 1164.3271 2.4059 0.0000 35010.5612 -53428.6435 306.7408 -88439.2047 -53245.9468 307.9368 -11907.3194 114.2020 454888.9869 -10.5849 -5.8546 SMD 1276200 -14.998 -8.05408 -7.26608 0 0 -40.9648 PRESSURE: 1276200 -10968.1 -134.126 186.239 -134.126 -10765.3 480.1 187.264 486.372 -13298.8 GPRESSURE: 1276200 1179.43 -148.142 322.473 -208.67 1225.51 408.424 370.128 450.021 -873.383 PRESSAVG: 1276200 656.332 -17.7867 136.682 -17.7867 732.748 162.552 139.9 165.129 -1438.02 GPRESSAVG: 1276200 659.306 -21.3661 130.901 -24.7604 735.241 166.676 146.665 155.658 -1433.43 ENERGY: 1276200 6351.5223 12339.6019 4922.4099 231.2616 -113881.2673 1474.4514 0.8768 0.0000 35198.8340 -53362.3094 308.3903 -88561.1434 -53175.8366 308.4901 -11677.3855 510.5209 453829.5300 -16.3128 -12.9601 SMD 1276300 -15.07 -8.36698 -7.03635 0 0 -121.119 PRESSURE: 1276300 -11986 16.3582 60.7774 16.3582 -11102.3 313.95 59.9499 320.665 -13773 GPRESSURE: 1276300 415.258 -88.0634 41.6122 54.3819 982.007 363.658 24.909 246.618 -1575.53 PRESSAVG: 1276300 652.729 3.17497 210.782 3.17497 817.863 293.588 211.421 300.975 -1379.3 GPRESSAVG: 1276300 657.221 0.0692985 211.168 11.7046 819.862 279.405 205.709 307.153 -1383.23 ENERGY: 1276300 6342.6996 12277.6669 4973.9660 247.5146 -113451.6282 1181.3154 1.3274 0.0000 34989.1152 -53438.0231 306.5529 -88427.1383 -53258.9264 307.9741 -12287.1189 -59.4220 455351.2671 30.4292 31.2846 SMD 1276400 -15.5337 -8.33429 -6.85809 0 0 -183.394 PRESSURE: 1276400 -11823.2 -146.462 202.944 -146.462 -11566 -169.997 208.334 -152.721 -13265.5 GPRESSURE: 1276400 609.449 -64.5777 171.789 -9.77144 795.458 -35.5818 128.476 -64.0482 -1417.03 PRESSAVG: 1276400 693.5 -22.5015 72.7324 -22.5015 757.784 136.533 75.3797 149.938 -1501.54 GPRESSAVG: 1276400 690.427 -18.8793 73.5181 -21.2541 758.509 146.289 71.0618 147.911 -1508.05 ENERGY: 1276400 6346.6496 12256.5786 4936.8107 246.3156 -113702.2610 1241.0191 1.5760 0.0000 35190.6661 -53482.6453 308.3187 -88673.3114 -53304.1954 308.6859 -12218.2461 -4.0397 454469.0086 -16.7531 -19.7046 SMD 1276500 -15.6244 -8.09105 -7.08633 0 0 -104.451 PRESSURE: 1276500 -11824.1 102.357 119.737 102.357 -11514.5 77.493 124.169 86.3827 -13606.1 GPRESSURE: 1276500 575.667 128.068 301.536 367.212 1121.27 137.019 246.078 208.671 -1251.85 PRESSAVG: 1276500 766.765 -44.3717 167.707 -44.3717 719.017 53.4408 174.917 66.2095 -1440.11 GPRESSAVG: 1276500 762.003 -43.7746 164.143 -41.7987 726.256 51.513 183.388 71.9234 -1440.54 ENERGY: 1276500 6431.2738 12199.3687 4956.4490 240.5831 -113804.2100 1280.5477 1.3791 0.0000 35253.9253 -53440.6834 308.8730 -88694.6087 -53253.6039 308.4640 -12314.9238 148.3632 454896.5844 15.2226 15.9069 SMD 1276600 -15.6722 -7.61674 -7.62521 0 -0 82.4058 PRESSURE: 1276600 -11575 -373.063 245.728 -373.063 -11519.1 26.0092 244.579 32.5825 -13890 GPRESSURE: 1276600 826.222 -255.297 246.666 -224.008 803.297 -132.577 4.02969 61.8748 -1537.27 PRESSAVG: 1276600 801.96 -12.7987 308.017 -12.7987 648.009 101.893 309.949 112.022 -1521.18 GPRESSAVG: 1276600 793.929 -9.39488 319.865 -15.6524 642.982 104.387 301.607 102.868 -1508.98 ENERGY: 1276600 6295.0763 12271.6852 5011.8104 236.4614 -113732.0179 1176.1744 1.7451 0.0000 35347.4780 -53391.5871 309.6926 -88739.0650 -53199.5451 308.2864 -12328.0083 30.7511 454561.0602 -23.7365 -24.0234 SMD 1276700 -15.7705 -7.89086 -7.86948 0 -0 166.917 PRESSURE: 1276700 -11406.1 -46.3054 378.703 -46.3054 -11253.7 490.11 378.869 495.244 -13412 GPRESSURE: 1276700 559.674 25.7421 205.005 -67.6815 693.307 116.751 268.092 301.31 -1395.54 PRESSAVG: 1276700 691.839 -123.597 211.609 -123.597 827.313 140.91 207.746 145.793 -1502.39 GPRESSAVG: 1276700 692.206 -117.767 210.079 -136.222 822.579 140.442 214.119 158.318 -1512.15 ENERGY: 1276700 6286.1584 12449.8993 4966.0050 248.5075 -113364.0109 901.7714 3.2998 0.0000 35071.8033 -53436.5661 307.2773 -88508.3694 -53247.5744 308.1864 -12023.9718 -47.5195 455009.4820 5.5879 0.8780 SMD 1276800 -15.8864 -7.67324 -7.50963 0 -0 41.5602 PRESSURE: 1276800 -11907.3 109.717 464.967 109.717 -12162.1 376.538 471.059 390.107 -14214.9 GPRESSURE: 1276800 152.161 102.761 166.188 187.999 227.31 340.885 302.549 256.374 -1945.95 PRESSAVG: 1276800 634.289 -37.4945 291.14 -37.4945 785.742 154.575 292.737 165.571 -1426.03 GPRESSAVG: 1276800 636.542 -49.746 281.607 -23.1752 791.061 162.499 286.691 152.64 -1419.93 ENERGY: 1276800 6401.6427 12231.2058 5017.5952 228.8114 -113397.4064 939.0859 3.8250 0.0000 35145.0371 -53430.2033 307.9190 -88575.2404 -53244.6853 308.1160 -12761.4201 -522.1603 454934.4412 -2.0013 2.5584 SMD 1276900 -15.8797 -7.87089 -6.87059 0 0 -180.789 PRESSURE: 1276900 -11228 37.9691 304.903 37.9691 -10948.9 294.086 306.239 309.869 -13177.7 GPRESSURE: 1276900 1057.58 -1.22816 245.768 81.4678 1499.01 166.903 357.094 273.339 -993.035 PRESSAVG: 1276900 705.087 2.04862 163.28 2.04862 805.51 171.87 166.984 188.508 -1521.63 GPRESSAVG: 1276900 712.733 2.01666 169.104 -9.01228 812.836 161.075 170.428 187.551 -1523.27 ENERGY: 1276900 6502.4201 12278.9053 4964.3266 251.3300 -113803.3777 1317.2969 3.4666 0.0000 35111.4218 -53374.2105 307.6244 -88485.6322 -53199.2065 308.5764 -11784.8710 521.1834 453334.1621 -3.6792 0.7668 SMD 1277000 -15.5226 -7.99958 -7.10722 0 0 -98.9315 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1277000 -11662.1 -1.09222 403.252 -1.09222 -10898.2 280.203 397.975 302.907 -13793 GPRESSURE: 1277000 889.739 -91.9992 198.157 -51.951 1206.78 281.533 214.547 285.361 -1555.39 PRESSAVG: 1277000 713.544 71.195 226.526 71.195 776.319 254.845 224.221 274.653 -1513.89 GPRESSAVG: 1277000 712.062 72.0587 226.898 74.3453 765.657 254.879 235.025 279.102 -1515.39 TIMING: 1277000 CPU: 410.981, 0.0227784/step Wall: 410.981, 0.0227784/step, 37.8501 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1277000 6378.4019 12231.7724 4990.1098 267.1787 -113731.6403 1274.2657 3.4303 0.0000 35315.6098 -53270.8717 309.4134 -88586.4815 -53086.9326 308.8331 -12117.7595 180.3763 453689.3803 -8.0102 -12.5586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1277000 WRITING COORDINATES TO DCD FILE AT STEP 1277000 WRITING COORDINATES TO RESTART FILE AT STEP 1277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1277000 FINISHED WRITING RESTART VELOCITIES SMD 1277100 -15.0177 -8.23899 -6.85319 0 0 -187.527 PRESSURE: 1277100 -12176.4 -128.649 378.476 -128.649 -11957 233.328 377.328 247.476 -14146.3 GPRESSURE: 1277100 256.286 -184.637 297.851 82.2469 408.571 74.7315 286.652 138.636 -2025.71 PRESSAVG: 1277100 572.62 22.5145 154.894 22.5145 852.666 158.837 152.825 178.041 -1486.39 GPRESSAVG: 1277100 567.992 29.994 163.554 16.9463 853.087 154.418 139.444 172.557 -1487.62 ENERGY: 1277100 6428.9245 12233.3746 4973.7821 245.0243 -113491.4904 1096.8145 2.0145 0.0000 35212.8240 -53298.7320 308.5129 -88511.5559 -53116.9675 308.6780 -12759.8770 -453.6186 455409.4170 -20.3666 -22.1797 SMD 1277200 -14.7653 -7.72532 -7.03851 0 0 -123.495 PRESSURE: 1277200 -11562.5 548.191 378.608 548.191 -11337.2 124.265 378.238 137.853 -13387.4 GPRESSURE: 1277200 549.65 261.14 192.544 376.315 853.216 -149.755 340.435 111.956 -1277.56 PRESSAVG: 1277200 555.902 11.5049 192.683 11.5049 882.174 206.369 192.42 221.14 -1259.94 GPRESSAVG: 1277200 553.995 13.4951 188.859 22.8549 877.774 208.16 198.708 233.014 -1259.8 ENERGY: 1277200 6341.5772 12295.5674 4969.7773 230.5438 -113469.7634 1147.9806 1.8605 0.0000 35145.8046 -53336.6520 307.9257 -88482.4566 -53152.0305 307.9918 -12095.7068 41.7701 455474.8134 59.3795 57.3240 SMD 1277300 -14.5417 -7.62903 -7.43801 0 -0 14.94 PRESSURE: 1277300 -11871.1 215.818 282.014 215.818 -11248.1 172.647 279.983 179.363 -13685.7 GPRESSURE: 1277300 308.186 215.926 63.3472 151.073 834.433 62.8609 151.448 211.701 -1597.68 PRESSAVG: 1277300 456.698 -45.1631 255.466 -45.1631 826.286 147.626 255.963 157.124 -1389.25 GPRESSAVG: 1277300 459.106 -49.4154 256.043 -49.827 833.133 150.086 253.272 158.322 -1390.54 ENERGY: 1277300 6387.3180 12344.8618 4925.3126 231.4421 -113302.3298 990.8796 2.5339 0.0000 35133.9673 -53286.0146 307.8220 -88419.9818 -53098.9205 308.4868 -12268.3144 -151.6886 455649.2222 -35.4224 -32.7684 SMD 1277400 -15.1966 -8.05735 -7.33468 0 0 -21.302 PRESSURE: 1277400 -11624.2 -169.123 195.599 -169.123 -11802.1 269.986 190.842 272.713 -14041.6 GPRESSURE: 1277400 525.499 92.2983 169.311 59.3841 517.597 242.938 249.514 225.933 -1760.96 PRESSAVG: 1277400 582.028 -3.21766 154.349 -3.21766 817.195 202.423 152.434 206.664 -1424.29 GPRESSAVG: 1277400 586.065 -0.571967 147.011 9.17102 811.594 204.839 152.209 200.459 -1414.89 ENERGY: 1277400 6373.5130 12191.0492 5025.5692 249.5949 -113436.4364 1114.9643 2.9893 0.0000 35192.4302 -53286.3263 308.3342 -88478.7565 -53099.3413 308.3544 -12489.3200 -239.2873 455400.1757 -8.3542 -5.7423 SMD 1277500 -15.284 -8.27026 -6.96128 0 0 -151.367 PRESSURE: 1277500 -11032.7 -42.5819 298.141 -42.5819 -11339.8 176.018 288.045 187.078 -13684.8 GPRESSURE: 1277500 934.884 -154.419 278.732 54.6562 665.71 80.3995 268.115 246.311 -1413.63 PRESSAVG: 1277500 580.093 -13.5756 197.665 -13.5756 730.316 223.446 188.184 232.001 -1268.49 GPRESSAVG: 1277500 573.47 -5.66394 203.397 -27.4555 736.203 222.567 199.489 233.839 -1269.66 ENERGY: 1277500 6367.4867 12089.3312 4962.6465 254.4427 -113355.7433 1184.4224 2.8806 0.0000 35154.1139 -53340.4194 307.9985 -88494.5333 -53156.7846 308.2250 -12019.1139 62.3226 453846.5657 13.9719 13.3364 SMD 1277600 -14.7479 -7.50312 -6.94544 0 0 -157.218 PRESSURE: 1277600 -11729 -60.5747 373.543 -60.5747 -11152.2 -28.9719 361.039 -22.4277 -13395.2 GPRESSURE: 1277600 673.265 -84.7489 177.876 93.1126 1082.42 -55.185 111.508 79.6418 -1155.46 PRESSAVG: 1277600 564.864 -76.8467 178.447 -76.8467 766.874 183.144 169.572 192.441 -1367.29 GPRESSAVG: 1277600 571.444 -91.6389 168.464 -71.6111 771.026 187.381 158.57 186.788 -1369.99 ENERGY: 1277600 6281.4124 12289.9825 4997.0331 258.0647 -113384.8312 1074.7065 3.3486 0.0000 35002.1570 -53478.1264 306.6671 -88480.2834 -53293.6088 307.4749 -12092.1337 200.0752 454142.7905 -11.8494 -9.1735 SMD 1277700 -14.755 -7.58343 -7.43826 0 -0 13.639 PRESSURE: 1277700 -11555.3 -151.47 266.229 -151.47 -11632.6 -251.683 255.127 -247.955 -12999.3 GPRESSURE: 1277700 1024.41 -18.9186 194.299 12.7205 983.076 -45.2842 108.528 -49.0011 -803.866 PRESSAVG: 1277700 538.663 53.6852 126.138 53.6852 753.041 104.508 114.64 112.365 -1290.13 GPRESSAVG: 1277700 535.941 59.008 137.585 41.7643 750.527 103.711 119.602 126.607 -1296.42 ENERGY: 1277700 6410.5591 12291.0800 5003.9137 214.7508 -113911.6945 1459.4184 3.6646 0.0000 35022.0129 -53506.2949 306.8411 -88528.3078 -53322.4750 307.2355 -12062.3965 401.2070 453828.6264 0.5258 -3.3161 SMD 1277800 -14.9731 -7.78865 -7.58288 0 -0 63.5331 PRESSURE: 1277800 -11775.2 -275.813 363.076 -275.813 -11583.3 35.5134 355.224 30.6756 -13932.9 GPRESSURE: 1277800 632.355 -0.857751 263.437 -1.83525 669.129 137.003 97.2592 -145.908 -1517.19 PRESSAVG: 1277800 570.471 -13.7773 247.667 -13.7773 778.059 97.4673 238.499 97.8212 -1326.65 GPRESSAVG: 1277800 573.401 -9.26444 237.704 -12.7781 765.78 94.6261 241.849 79.1355 -1321.4 ENERGY: 1277800 6473.3479 12196.6711 4996.8795 243.1348 -113708.9917 1334.5126 2.5220 0.0000 34936.6773 -53525.2465 306.0934 -88461.9238 -53344.4306 307.9791 -12430.4675 -71.9035 455374.7711 7.2919 5.9276 SMD 1277900 -15.202 -8.21903 -7.40471 0 -0 1.2889 PRESSURE: 1277900 -12068.1 -28.0937 383.19 -28.0937 -11710.1 57.2008 369.334 46.0425 -13801.6 GPRESSURE: 1277900 493.845 -152.676 252.562 -98.6858 579.319 56.2656 124.182 73.3001 -1430.36 PRESSAVG: 1277900 531.303 5.49258 121.929 5.49258 713.884 -37.9033 110.648 -45.4006 -1280.52 GPRESSAVG: 1277900 525.361 -6.61602 119.705 18.5895 720.602 -32.4438 105.576 -44.4038 -1288.81 ENERGY: 1277900 6228.1674 12113.6417 4963.8535 255.4542 -113597.7835 1436.1328 2.5465 0.0000 35050.3452 -53547.6421 307.0893 -88597.9873 -53360.4048 307.3406 -12526.5902 -119.0640 456207.8400 -11.7770 -14.2821 SMD 1278000 -15.3954 -7.81107 -7.12885 0 0 -94.8908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1278000 -11759.9 -54.5315 72.5391 -54.5315 -11116.6 205.543 64.777 199.081 -13203.4 GPRESSURE: 1278000 783.435 -194.895 24.6215 -126.721 1074.8 247.58 -16.9018 71.2445 -1057.35 PRESSAVG: 1278000 528.234 -60.7563 114.145 -60.7563 833.267 79.0769 102.726 73.0185 -1361.72 GPRESSAVG: 1278000 525.729 -53.4416 125.613 -68.5934 835.893 75.4232 98.937 81.4724 -1359.62 TIMING: 1278000 CPU: 433.76, 0.0227795/step Wall: 433.76, 0.0227795/step, 37.8456 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1278000 6238.9220 12064.8461 4958.1488 263.4839 -113527.8359 1308.4467 1.6438 0.0000 35199.7902 -53492.5543 308.3987 -88692.3445 -53299.3399 307.3852 -12026.6169 266.9611 455661.5531 -0.0723 0.6680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1278000 WRITING COORDINATES TO DCD FILE AT STEP 1278000 WRITING COORDINATES TO RESTART FILE AT STEP 1278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1278000 FINISHED WRITING RESTART VELOCITIES SMD 1278100 -15.3905 -7.63349 -6.6046 0 0 -277.359 PRESSURE: 1278100 -11456.6 364.624 210.354 364.624 -11392.9 312.222 208.415 316.131 -13042.2 GPRESSURE: 1278100 757.481 130.38 83.7754 141.358 662.45 285.818 234.407 256.019 -1030.62 PRESSAVG: 1278100 470.008 -33.116 91.495 -33.116 702.451 -59.4442 88.9182 -60.5186 -1216.95 GPRESSAVG: 1278100 481.367 -36.8019 88.2632 -39.5121 695.892 -58.9935 91.2245 -63.0067 -1210.02 ENERGY: 1278100 6306.3095 12185.8643 4970.8669 242.8623 -113542.4040 1278.7502 1.5684 0.0000 35063.5622 -53492.6201 307.2051 -88556.1823 -53308.7948 307.9218 -11963.9036 129.7697 455679.7634 -14.8315 -10.9197 SMD 1278200 -15.0607 -7.82838 -7.13233 0 0 -94.3781 PRESSURE: 1278200 -12241.5 -5.59561 -170.407 -5.59561 -11983.3 323.429 -173.147 327.18 -13618.8 GPRESSURE: 1278200 -131.604 -52.8061 -70.0436 165.996 158.84 187.848 -117.6 148.89 -1631.31 PRESSAVG: 1278200 583.989 14.8672 98.4501 14.8672 686.31 88.7295 96.158 90.5007 -1229.52 GPRESSAVG: 1278200 578.577 22.9407 102.897 23.4527 703.228 83.9817 94.8797 93.6243 -1229.44 ENERGY: 1278200 6320.6277 12132.2368 4929.7882 254.8186 -113459.8827 1186.0718 1.4095 0.0000 35103.9326 -53530.9975 307.5588 -88634.9301 -53340.8277 307.6372 -12614.5559 -534.6926 455950.5378 13.5924 17.4563 SMD 1278300 -14.8113 -8.36211 -7.53954 0 -0 46.7394 PRESSURE: 1278300 -11843.3 0.980719 -283.112 0.980719 -11473.1 176.297 -287.95 183.937 -13372.3 GPRESSURE: 1278300 555.105 22.4801 -231.408 102.433 725.557 188.794 -109.531 180.023 -1350.33 PRESSAVG: 1278300 635.654 2.01097 128.459 2.01097 654.94 39.5228 123.049 43.8739 -1257.49 GPRESSAVG: 1278300 633.998 0.212749 119.632 3.30553 648.07 41.3309 127.677 50.0921 -1261.39 ENERGY: 1278300 6357.6396 12247.8321 4907.6792 231.2910 -113748.6585 1298.8154 2.5927 0.0000 35132.4569 -53570.3516 307.8087 -88702.8085 -53385.1822 307.3649 -12229.5699 -23.2232 455056.4349 11.0353 6.8941 SMD 1278400 -14.9107 -8.32635 -7.40778 0 -0 0.617767 PRESSURE: 1278400 -11153.5 -98.4022 63.4106 -98.4022 -11287.4 278.661 55.5355 290.157 -13858 GPRESSURE: 1278400 1284.57 61.9194 87.7686 -80.2794 1212.22 35.5413 85.433 96.2365 -1481.17 PRESSAVG: 1278400 679.121 11.1038 38.7978 11.1038 745.587 30.7059 31.0369 39.7108 -1413.57 GPRESSAVG: 1278400 677.751 13.4735 39.0234 8.64504 743.559 36.8436 46.1757 35.0789 -1410.89 ENERGY: 1278400 6271.2649 12061.4044 5000.0750 253.3638 -113761.6811 1314.8069 1.5172 0.0000 35234.1999 -53625.0490 308.7001 -88859.2489 -53437.2907 308.3083 -12099.6279 338.5406 453872.3942 3.7136 3.4737 SMD 1278500 -15.1228 -8.11043 -7.08998 0 0 -110.132 PRESSURE: 1278500 -11776.4 -41.8517 161.401 -41.8517 -12103.7 -265.344 154.646 -261.183 -14041.9 GPRESSURE: 1278500 442.774 86.6896 42.2088 -31.0403 460.476 -229.478 74.05 -271.189 -1900.28 PRESSAVG: 1278500 683.233 -19.5622 130.629 -19.5622 725.622 103.364 120.776 113.169 -1466.83 GPRESSAVG: 1278500 684.297 -30.6967 132.287 -13.5775 727.298 105.045 99.223 112.245 -1465.04 ENERGY: 1278500 6420.0999 12240.0540 4953.7782 235.1286 -113521.5180 1021.2171 0.9443 0.0000 35024.4557 -53625.8402 306.8625 -88650.2959 -53438.9117 307.6471 -12640.6604 -332.3423 454136.5446 -19.3239 -17.8134 SMD 1278600 -15.058 -8.18137 -7.47721 0 -0 24.0444 PRESSURE: 1278600 -11536.5 -125.392 163.186 -125.392 -11575 156.985 153.652 162.581 -13015.1 GPRESSURE: 1278600 911.019 -143.622 22.9976 -181.889 1001.84 75.4668 104.689 40.852 -896.855 PRESSAVG: 1278600 602.962 -13.3626 108.093 -13.3626 700.395 -9.41761 97.7487 -5.93506 -1166.49 GPRESSAVG: 1278600 600.366 -11.1872 101.061 -9.47664 691.467 -7.93233 99.7666 -5.16637 -1167.97 ENERGY: 1278600 6289.3470 12111.5745 4913.6049 211.6711 -113383.3207 1164.3553 1.5386 0.0000 35115.0657 -53576.1636 307.6564 -88691.2292 -53388.9595 307.9083 -12042.2427 338.6687 454280.9598 45.6240 41.2892 SMD 1278700 -15.2124 -8.18508 -7.15006 0 0 -89.9534 PRESSURE: 1278700 -12343.2 210.355 392.042 210.355 -11730.6 -101.936 385.303 -94.1108 -13193.3 GPRESSURE: 1278700 212.129 97.9485 142.735 262.564 389.021 -124.128 310.218 -47.32 -1283.37 PRESSAVG: 1278700 445.151 18.373 145.515 18.373 785.734 51.2781 136.501 60.8877 -1205.3 GPRESSAVG: 1278700 451.845 13.041 147.41 12.9362 781.802 41.8101 127.475 54.9951 -1208.78 ENERGY: 1278700 6311.4798 12293.2580 4878.5730 245.0211 -113330.8816 1019.8828 1.3734 0.0000 34989.1216 -53592.1718 306.5529 -88581.2935 -53408.5990 307.9078 -12422.3912 -227.4069 454692.3014 8.5295 8.2877 SMD 1278800 -15.147 -8.08798 -7.28458 0 0 -43.5696 PRESSURE: 1278800 -11335.1 -137.692 315.686 -137.692 -11045.5 341.889 317.968 346.083 -13087.2 GPRESSURE: 1278800 824.293 -230.484 185.169 -125.711 873.741 257.96 130.257 190.044 -933.163 PRESSAVG: 1278800 543.193 -42.4315 140.928 -42.4315 720.448 99.218 139.117 106.893 -1316.21 GPRESSAVG: 1278800 542.915 -50.932 144.127 -52.2834 724.648 108.2 153.756 108.755 -1310.3 ENERGY: 1278800 6345.4578 12120.7878 4991.7098 238.3454 -113674.8101 1324.6260 0.9787 0.0000 35008.5479 -53644.3566 306.7231 -88652.9046 -53460.6259 307.6549 -11822.6099 254.9571 454220.4613 -17.5235 -14.2455 SMD 1278900 -15.0434 -8.02643 -7.57905 0 -0 58.3786 PRESSURE: 1278900 -11837.9 63.2584 -69.6187 63.2584 -11377.8 237.692 -68.6348 227.217 -13122.8 GPRESSURE: 1278900 370.227 -6.80576 100.732 -86.3357 665.527 148.176 -43.0121 71.4812 -945.812 PRESSAVG: 1278900 516.229 -82.2467 144.245 -82.2467 810.922 88.626 145.115 85.9478 -1262.42 GPRESSAVG: 1278900 517.929 -73.0994 146.359 -77.7567 805.292 88.1525 137.153 86.7673 -1259.71 ENERGY: 1278900 6421.1694 12166.6026 4982.8566 245.1902 -113369.4284 1008.7008 1.6314 0.0000 34954.6375 -53588.6400 306.2508 -88543.2774 -53399.6808 307.3759 -12112.8158 29.9808 455382.0520 21.5767 21.1696 SMD 1279000 -15.0432 -8.05745 -7.49136 0 -0 27.5688 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1279000 -12194.1 9.38187 67.4935 9.38187 -11495.4 108.45 72.0978 97.9477 -13364 GPRESSURE: 1279000 55.7858 -211.38 33.813 30.0735 446.706 4.90071 97.9669 75.7627 -1384.99 PRESSAVG: 1279000 414.272 18.5506 124.835 18.5506 764.17 77.15 126.677 63.6143 -1224.21 GPRESSAVG: 1279000 420.234 30.8905 124.778 15.0387 768.367 70.8456 130.263 58.4386 -1239.24 TIMING: 1279000 CPU: 456.643, 0.0228831/step Wall: 456.643, 0.0228831/step, 38.0114 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1279000 6310.8918 12164.3057 4963.0981 236.1708 -113549.8483 1170.1225 2.0871 0.0000 35120.8472 -53582.3250 307.7070 -88703.1722 -53395.8052 307.4569 -12351.1852 -294.1654 456199.2657 -15.2570 -16.8793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1279000 WRITING COORDINATES TO DCD FILE AT STEP 1279000 WRITING COORDINATES TO RESTART FILE AT STEP 1279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1279000 FINISHED WRITING RESTART VELOCITIES SMD 1279100 -14.7923 -8.50238 -7.01481 0 0 -138.331 PRESSURE: 1279100 -11848.4 34.39 -3.92487 34.39 -11563.3 112.592 -4.22655 106.843 -13260.5 GPRESSURE: 1279100 219.753 -117.893 -15.8988 -95.8547 495.081 44.4416 146.706 -38.9818 -1316.4 PRESSAVG: 1279100 481.75 -5.63844 112.436 -5.63844 722.683 21.4992 115.736 13.0431 -1219.47 GPRESSAVG: 1279100 472.492 -13.8179 110.429 -1.96181 732.487 32.7298 115.726 15.7803 -1214.63 ENERGY: 1279100 6328.5563 12228.3513 4920.2726 228.6283 -113626.2512 1274.8965 2.2169 0.0000 35130.9636 -53512.3657 307.7957 -88643.3293 -53325.8930 308.2864 -12224.0590 -200.5213 456105.9621 -5.0130 -3.2176 SMD 1279200 -14.4614 -8.16517 -7.11213 0 0 -104.868 PRESSURE: 1279200 -12195.3 342.894 50.848 342.894 -11615.3 7.57234 46.3586 10.9719 -13451.5 GPRESSURE: 1279200 453.78 143.657 -43.4256 74.1198 797.592 39.2626 -149.786 -55.3194 -1435.13 PRESSAVG: 1279200 450.679 -2.46708 0.767478 -2.46708 675.542 146.829 0.914876 145.164 -1128.83 GPRESSAVG: 1279200 458.295 -9.95686 3.54903 -1.85912 673.935 140.376 0.414517 146.307 -1127.8 ENERGY: 1279200 6321.7298 12376.8090 4938.7683 247.1139 -113573.5595 1076.6205 1.3750 0.0000 35098.2673 -53512.8756 307.5092 -88611.1429 -53324.9477 308.1414 -12420.7221 -61.2528 455688.0359 -0.8711 1.4757 LDB: ============= START OF LOAD BALANCING ============== 468.829 LDB: ============== END OF LOAD BALANCING =============== 468.83 SMD 1279300 -14.9307 -8.07076 -7.41046 0 0 -1.5777 PRESSURE: 1279300 -11949.7 -447.983 46.4266 -447.983 -11854.2 300.716 44.7222 321.08 -13296 GPRESSURE: 1279300 528.689 -90.3618 -6.40937 -263.952 785.799 303.872 94.3638 313.534 -1286.13 PRESSAVG: 1279300 510.124 -131.089 60.0891 -131.089 718.633 140.056 54.8093 153.746 -1217.61 GPRESSAVG: 1279300 504.448 -129.428 64.6961 -123.662 713.616 128.661 50.4236 149.534 -1208.73 ENERGY: 1279300 6342.0252 12254.1975 4959.7425 245.2168 -113639.0949 1259.4464 1.4714 0.0000 35123.2815 -53453.7135 307.7283 -88576.9950 -53269.7006 308.0481 -12366.6346 9.4531 455845.4616 3.7151 3.1120 LDB: ============= START OF LOAD BALANCING ============== 471.145 LDB: TIME 471.146 LOAD: AVG 1.49302 MAX 1.55848 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21362 LDB: TIME 471.146 LOAD: AVG 1.49302 MAX 1.55848 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21362 LDB: ============== END OF LOAD BALANCING =============== 471.148 SMD 1279400 -15.2995 -8.07361 -7.55189 0 -0 47.2076 PRESSURE: 1279400 -11594.7 -296.981 -375.876 -296.981 -11809.5 -26.6664 -371.517 -15.4423 -13014.2 GPRESSURE: 1279400 767.041 -116.669 -279.215 -200.899 795.15 52.341 -96.346 122.116 -1246.06 PRESSAVG: 1279400 577.653 -46.6937 -31.7154 -46.6937 600.896 83.2017 -26.5937 100.433 -1169.87 GPRESSAVG: 1279400 582.229 -41.7249 -38.5476 -53.6942 599.042 91.997 -15.2262 97.9384 -1189.41 ENERGY: 1279400 6406.4000 12260.4437 4908.3041 227.7137 -113686.7302 1339.7027 1.5227 0.0000 35142.0915 -53400.5519 307.8931 -88542.6433 -53223.6109 308.2180 -12139.4651 105.3786 456129.3130 2.8939 -2.7128 SMD 1279500 -15.0903 -8.03485 -7.72107 0 -0 105.633 PRESSURE: 1279500 -12103.3 -97.0666 -318.241 -97.0666 -11573 95.3061 -314.901 89.2159 -13519.4 GPRESSURE: 1279500 214.126 -101.634 -273.473 -42.016 906.158 -242.21 -249.421 85.7257 -1421.62 PRESSAVG: 1279500 551.562 32.9665 -115.663 32.9665 649.668 115.049 -114.272 116.97 -1210.94 GPRESSAVG: 1279500 543.73 38.1235 -117.627 37.3453 648.53 103.242 -110.28 126.331 -1202.54 ENERGY: 1279500 6339.9040 12179.8763 4950.4043 246.3842 -113380.5450 1099.4290 0.4192 0.0000 35169.7532 -53394.3750 308.1355 -88564.1282 -53202.6523 308.2381 -12398.5561 -100.4453 456775.3276 -3.2378 -3.4273 SMD 1279600 -14.8787 -7.88187 -7.72851 0 -0 107.868 PRESSURE: 1279600 -11992.9 6.42337 -61.4244 6.42337 -11314.5 77.2923 -63.5517 71.2937 -13333.2 GPRESSURE: 1279600 478.228 38.0275 48.4977 155.972 917.154 -67.2311 176.565 42.72 -1347.27 PRESSAVG: 1279600 475.699 -44.0413 9.99486 -44.0413 618.125 104.396 8.13156 99.1634 -1109.75 GPRESSAVG: 1279600 477.654 -54.792 18.6935 -32.5013 617.643 108.975 0.145509 97.8924 -1109.88 ENERGY: 1279600 6372.3944 12324.9651 4932.6845 232.4334 -113161.2322 1103.3642 2.0079 0.0000 34919.4403 -53273.9425 305.9424 -88193.3828 -53093.1037 307.2966 -12213.5545 16.0365 456134.1265 -5.3093 -4.8604 SMD 1279700 -15.2748 -7.81118 -7.50006 0 -0 28.1614 PRESSURE: 1279700 -11454.7 -172.34 -253.588 -172.34 -11275.1 33.6914 -251.42 30.4559 -13466.8 GPRESSURE: 1279700 605.623 -63.7038 -180.511 14.0839 700.693 149.473 -191.624 -69.4877 -1511.8 PRESSAVG: 1279700 498.055 -35.3864 57.9699 -35.3864 716.205 14.2594 60.7273 8.00637 -1120.32 GPRESSAVG: 1279700 500.002 -30.1743 60.8551 -44.5396 713.059 25.4547 54.4407 8.11141 -1128.62 ENERGY: 1279700 6378.6355 12279.0950 4954.9338 245.5369 -113610.1772 1178.8798 2.0954 0.0000 35282.0360 -53288.9649 309.1193 -88571.0009 -53104.0622 308.5360 -12065.5669 -68.4957 454836.6298 31.3149 28.1476 SMD 1279800 -15.4143 -7.56396 -6.98697 0 0 -150.432 PRESSURE: 1279800 -11902 -101.285 -151.531 -101.285 -11415.5 173.555 -145.659 170.606 -13617 GPRESSURE: 1279800 327.38 -238.262 -1.81699 -196.2 547.74 -33.2027 -85.8637 377.938 -2008.29 PRESSAVG: 1279800 593.444 -54.012 3.31067 -54.012 693.852 56.9912 6.22513 54.4628 -1246.22 GPRESSAVG: 1279800 597.696 -50.0561 -1.65723 -46.4469 696.78 52.6639 13.6371 55.849 -1244.96 ENERGY: 1279800 6347.6822 12206.1969 4903.9948 259.8071 -113383.9263 1160.7637 1.3115 0.0000 35239.3299 -53264.8402 308.7451 -88504.1701 -53068.5822 308.5233 -12311.4938 -377.7226 455795.6781 13.6911 16.5068 SMD 1279900 -15.628 -7.94283 -6.98295 0 0 -152.176 PRESSURE: 1279900 -11676.3 74.252 -278.836 74.252 -11710 -79.0285 -272.171 -74.4016 -13297.7 GPRESSURE: 1279900 599.344 -85.7761 -33.5005 -161.662 438.382 189.319 -48.1679 116.486 -1411.82 PRESSAVG: 1279900 589.119 -46.1465 52.3488 -46.1465 738.637 148.042 60.5075 147.624 -1338.94 GPRESSAVG: 1279900 584.967 -41.1129 44.0995 -60.7844 747.082 143.652 61.3189 149.638 -1332.36 ENERGY: 1279900 6351.7921 12152.9657 4993.8531 228.2725 -113139.9860 910.3947 1.0209 0.0000 35256.1949 -53245.4922 308.8929 -88501.6871 -53061.5928 307.9513 -12228.0108 -124.6970 455653.3021 -3.7282 -0.1022 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1280000 -15.2511 -8.30274 -7.24588 0 0 -61.1826 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1280000 -11957.9 -105.21 94.7154 -105.21 -11306.7 7.0919 95.7266 1.95433 -13260.5 GPRESSURE: 1280000 468.151 -114.239 273.826 -75.9797 624.044 -87.5315 255.849 54.9774 -1142.47 PRESSAVG: 1280000 670.735 -32.5847 41.4114 -32.5847 716.211 75.5206 45.0636 74.9019 -1260 GPRESSAVG: 1280000 674.152 -46.8798 47.5201 -14.8847 715.629 81.6698 48.026 81.8394 -1263.04 TIMING: 1280000 CPU: 479.466, 0.0228226/step Wall: 479.466, 0.0228226/step, 37.9046 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280000 6455.2638 12195.8196 4997.5808 249.9041 -113787.8536 1357.5068 1.4258 0.0000 35302.1984 -53228.1543 309.2959 -88530.3526 -53037.3402 308.6928 -12175.0425 -16.7570 454884.1147 42.3142 42.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1280000 WRITING COORDINATES TO DCD FILE AT STEP 1280000 WRITING COORDINATES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART VELOCITIES SMD 1280100 -14.7387 -8.11464 -7.52222 0 -0 34.4678 PRESSURE: 1280100 -12013.2 -193.167 -84.3999 -193.167 -11677 -189.737 -84.3098 -183.778 -13420.9 GPRESSURE: 1280100 629.653 -174.137 159.524 -292.403 562.081 -253.486 181.765 -81.4987 -1334.87 PRESSAVG: 1280100 604.581 -126.385 68.5775 -126.385 748.414 54.0019 71.29 57.5565 -1281.99 GPRESSAVG: 1280100 607.17 -127.107 72.8586 -147.284 742.625 53.7959 61.2242 46.0116 -1284.48 ENERGY: 1280100 6364.3107 12200.4571 4935.3706 262.7543 -113410.3602 1136.5143 1.3972 0.0000 35328.1650 -53181.3909 309.5234 -88509.5560 -52992.8992 309.5944 -12370.3913 -47.7132 455340.3656 23.6679 21.7713 SMD 1280200 -14.8065 -7.85563 -7.32782 0 0 -33.4119 PRESSURE: 1280200 -11738.6 99.9571 -234.955 99.9571 -11554 45.4877 -240.559 53.1916 -13586.1 GPRESSURE: 1280200 896.153 116.745 129.312 -80.7361 693.573 37.555 43.3446 -64.8813 -1478.06 PRESSAVG: 1280200 595.235 -53.2642 37.659 -53.2642 643.912 -38.2271 38.0005 -32.456 -1272.02 GPRESSAVG: 1280200 588.218 -46.3812 42.6477 -48.0743 652.353 -44.1358 41.8912 -24.5345 -1266.32 ENERGY: 1280200 6345.7369 12183.5538 4994.2867 250.4811 -113428.8011 1244.0908 1.8711 0.0000 35191.5761 -53217.2046 308.3267 -88408.7807 -53028.4571 308.9458 -12292.8893 37.2215 455875.2652 -10.9590 -8.5827 SMD 1280300 -15.2482 -7.87909 -7.09537 0 0 -114.513 PRESSURE: 1280300 -11268.5 66.5028 -54.6543 66.5028 -11533.1 157.278 -55.2833 158.962 -13076.7 GPRESSURE: 1280300 1052.18 -8.41994 190.394 -80.5087 1136.02 90.4815 -12.4955 214.655 -927.256 PRESSAVG: 1280300 579.829 -160.606 71.5867 -160.606 716.995 123.637 66.7336 131.997 -1335.03 GPRESSAVG: 1280300 573.763 -166.058 59.2039 -156.958 716.172 127.883 64.5126 123.308 -1334.71 ENERGY: 1280300 6353.8067 12304.0427 4966.0292 246.5396 -113729.1136 1475.0829 0.7713 0.0000 35232.9293 -53149.9119 308.6890 -88382.8412 -52968.7388 308.7311 -11959.4361 420.3136 454357.3642 -12.7339 -14.9237 SMD 1280400 -15.5264 -8.06475 -7.2165 0 0 -72.7804 PRESSURE: 1280400 -11497.3 122.46 512.244 122.46 -11257.5 131.429 521.222 128.961 -12897.4 GPRESSURE: 1280400 633.56 22.0725 434.111 70.3796 800.422 110.486 194.428 127.289 -990.97 PRESSAVG: 1280400 585.643 3.6051 123.316 3.6051 672.595 106.509 129.35 105.805 -1234.01 GPRESSAVG: 1280400 585.324 7.48524 118.895 -0.687051 672.537 110.476 125.959 107.922 -1240.41 ENERGY: 1280400 6259.3665 12255.5719 4982.1179 250.4635 -113279.4621 1220.3759 1.2602 0.0000 35174.1286 -53136.1777 308.1738 -88310.3063 -52946.7931 309.4227 -11884.0573 147.6710 455924.5290 8.0764 5.8175 SMD 1280500 -15.3653 -7.81086 -7.07804 0 0 -121.227 PRESSURE: 1280500 -11480.4 51.048 208.191 51.048 -11346.9 95.8616 220.062 95.8263 -13719.7 GPRESSURE: 1280500 607.631 118.898 109.498 -96.6719 550.253 175.348 243.827 13.2964 -1583.34 PRESSAVG: 1280500 576.415 -79.0823 192.436 -79.0823 716.71 130.534 204.735 128.265 -1335.55 GPRESSAVG: 1280500 581.608 -79.0126 197.632 -80.7616 706.42 116.683 202.522 145.032 -1322.78 ENERGY: 1280500 6410.0626 12162.3102 4976.7376 254.8863 -113413.1942 1217.9132 1.9952 0.0000 35313.4803 -53075.8088 309.3948 -88389.2891 -52891.0997 308.6463 -12182.3299 -141.8201 454494.4735 -14.1411 -11.5845 SMD 1280600 -14.764 -7.26714 -7.19577 0 0 -80.6756 PRESSURE: 1280600 -11954.4 98.0606 209.924 98.0606 -11046.4 111.326 221.071 100.702 -12537.1 GPRESSURE: 1280600 479.49 14.6504 170.213 -175.588 960.922 260.203 68.589 -11.9815 -640.196 PRESSAVG: 1280600 543.627 -105.693 158.949 -105.693 672.13 102.298 171.803 94.889 -1214.22 GPRESSAVG: 1280600 542.145 -113.366 167.722 -96.5914 675.434 112.17 184.029 85.5328 -1214.34 ENERGY: 1280600 6335.6077 12256.1924 4937.5282 242.2843 -113157.3684 1068.3151 3.0661 0.0000 35191.1131 -53123.2616 308.3226 -88314.3746 -52935.0620 309.4433 -11845.9413 266.7387 455160.3902 0.5110 1.0794 SMD 1280700 -14.7365 -7.69646 -7.31609 0 0 -39.2231 PRESSURE: 1280700 -11510.7 152.479 444.947 152.479 -12052 258.436 453.716 247.347 -13940.3 GPRESSURE: 1280700 498.238 104.475 424.013 291.563 476.05 271.652 277.211 142.791 -1638.75 PRESSAVG: 1280700 540.899 -73.8266 83.6919 -73.8266 691.29 20.7825 90.4465 9.88146 -1310.83 GPRESSAVG: 1280700 546.994 -78.1246 80.7546 -83.3153 695.632 15.3565 83.1622 11.8972 -1314.58 ENERGY: 1280700 6423.7916 12335.2240 4984.1392 242.5690 -113407.3607 1149.3162 3.6731 0.0000 35175.3161 -53093.3314 308.1842 -88268.6476 -52905.1973 309.2611 -12500.9974 -221.4856 455509.2246 -26.2137 -23.9843 SMD 1280800 -14.9914 -8.27231 -7.53108 0 -0 35.1156 PRESSURE: 1280800 -11563 -530.83 -197.541 -530.83 -11444.9 284.376 -191.721 268.968 -13545.7 GPRESSURE: 1280800 683.098 -305.218 -186.338 -382.563 1029.71 148.349 -113.207 71.4747 -1241.92 PRESSAVG: 1280800 625.282 -137.236 151.083 -137.236 815.587 12.8258 159.494 -0.626116 -1481.41 GPRESSAVG: 1280800 629.163 -126.653 147.763 -121.456 810.448 14.9506 164.854 -13.4437 -1476.36 ENERGY: 1280800 6464.4732 12253.8505 5018.7520 244.5729 -113385.8413 1210.1412 1.5052 0.0000 35015.9465 -53176.5997 306.7879 -88192.5462 -52986.9461 308.5060 -12184.5365 156.9625 455422.8961 -13.5148 -12.2489 SMD 1280900 -14.9849 -7.92983 -7.78386 0 -0 122.582 PRESSURE: 1280900 -12002 -2.72426 248.599 -2.72426 -11813.2 54.8941 250.385 49.3771 -13953.1 GPRESSURE: 1280900 394.32 -38.9401 166.112 -164.049 542.346 -185.059 190.396 5.46127 -1483.69 PRESSAVG: 1280900 628.713 -203.605 225.018 -203.605 783.181 -6.76185 225.934 -14.3401 -1403.52 GPRESSAVG: 1280900 625.734 -197.494 230.667 -212.148 777.71 4.15729 223.41 -11.4774 -1403.51 ENERGY: 1280900 6440.5133 12189.9830 4913.4100 246.4384 -113375.0523 1219.9971 1.9947 0.0000 35289.2389 -53073.4769 309.1824 -88362.7158 -52883.7010 309.0747 -12589.4298 -182.3413 456965.3654 2.7900 -0.0233 SMD 1281000 -14.9454 -8.09838 -7.56847 0 -0 47.4104 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1281000 WRITING COORDINATES TO RESTART FILE AT STEP 1281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1281000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1281000 -11424 -162.116 145.446 -162.116 -11749.1 307.046 151.116 297.718 -13679.2 GPRESSURE: 1281000 878.411 -21.7093 98.1673 -239.449 572.152 196.829 40.4671 250.766 -1418.67 PRESSAVG: 1281000 670.387 -79.7844 256.347 -79.7844 715.901 -8.45366 258.477 -13.3284 -1329.78 GPRESSAVG: 1281000 665.834 -93.1271 252.628 -77.5845 711.256 -9.58565 255.537 -4.59747 -1336.96 TIMING: 1281000 CPU: 502.313, 0.0228472/step Wall: 502.313, 0.0228472/step, 37.939 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1281000 6506.8445 12268.7689 4970.0237 262.2409 -113848.8026 1512.9604 1.7134 0.0000 35216.4968 -53109.7540 308.5450 -88326.2508 -52929.1729 309.0571 -12284.0974 10.6301 456270.9531 18.8364 13.3754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1281000 SMD 1281100 -15.1551 -8.19596 -7.16279 0 0 -93.8696 PRESSURE: 1281100 -12084 468.425 302.97 468.425 -11337.5 -55.4934 307.903 -71.7623 -13327.1 GPRESSURE: 1281100 410.124 171.662 140.092 138.419 534.917 74.4841 243.817 19.3132 -1220.8 PRESSAVG: 1281100 673.492 -56.5107 222.111 -56.5107 762.374 -23.4895 225.586 -35.9711 -1348.82 GPRESSAVG: 1281100 672.953 -48.1327 217.05 -64.445 762.804 -42.8304 228.597 -40.577 -1346.4 ENERGY: 1281100 6324.4042 12172.0926 4959.7043 224.1362 -113042.6324 1003.5203 3.8536 0.0000 35275.6667 -53079.2545 309.0635 -88354.9211 -52892.4492 308.8678 -12249.5443 -91.9179 456631.7694 29.0165 29.7873 SMD 1281200 -15.1947 -7.58853 -7.41111 0 0 -7.95276 PRESSURE: 1281200 -11448.6 3.27227 -96.0366 3.27227 -11296.6 -167.406 -101.306 -179.198 -13292.9 GPRESSURE: 1281200 696.812 -69.3962 88.1054 -77.7792 784.701 -55.0952 99.4761 -211.961 -1230.5 PRESSAVG: 1281200 665.824 -47.249 176.177 -47.249 619.583 -44.0836 176.324 -58.6591 -1354.33 GPRESSAVG: 1281200 663.108 -52.328 182.624 -48.5848 623.241 -42.7432 176.471 -66.8453 -1358.28 ENERGY: 1281200 6451.7591 12325.8504 5004.1024 261.1149 -113671.9875 1394.6383 2.9352 0.0000 35184.6495 -53046.9376 308.2660 -88231.5872 -52860.8213 309.0820 -12012.7356 83.6719 455969.5709 -22.9730 -23.9759 SMD 1281300 -14.9113 -7.95219 -7.27743 0 0 -54.7385 PRESSURE: 1281300 -11855.5 30.1432 414.82 30.1432 -11363.8 -8.12812 419.803 -24.3652 -13531.4 GPRESSURE: 1281300 266.626 -25.9543 280.51 -203.784 710.211 53.2609 455.361 173.508 -1507.45 PRESSAVG: 1281300 645.638 -46.8563 220.745 -46.8563 697.3 52.3361 222.817 41.4028 -1341.32 GPRESSAVG: 1281300 641.731 -42.9843 219.854 -43.8143 707.357 63.5141 218.563 47.5955 -1346.14 ENERGY: 1281300 6432.5193 12178.3288 5024.8211 274.4321 -113151.3940 1062.5314 1.7152 0.0000 35221.6395 -52955.4067 308.5901 -88177.0463 -52767.5367 309.1899 -12250.2276 -176.8707 456420.3604 0.5387 0.9830 SMD 1281400 -14.418 -8.13651 -7.31618 0 0 -41.6252 PRESSURE: 1281400 -11340.6 -366.441 578.266 -366.441 -11411.5 385.447 587.397 359.202 -13599.4 GPRESSURE: 1281400 250.722 -430.923 309.224 -212.817 511.527 196.425 448.068 59.2162 -1470.69 PRESSAVG: 1281400 666.737 -100.233 209.057 -100.233 613.132 70.6983 213.609 49.047 -1294.55 GPRESSAVG: 1281400 666.78 -105.806 207.005 -97.2461 608.631 64.7508 206.749 51.9214 -1285.96 ENERGY: 1281400 6362.2242 12404.8302 4944.1335 249.7076 -113209.6308 1013.7324 1.9107 0.0000 35172.2195 -53060.8726 308.1571 -88233.0921 -52871.1717 309.0432 -12117.1633 -236.1476 455511.9142 -4.8929 -3.5148 SMD 1281500 -14.3629 -7.43537 -7.26898 0 0 -58.3677 PRESSURE: 1281500 -10638 -101.483 511.49 -101.483 -11266.7 97.2799 525.523 69.7284 -13389.7 GPRESSURE: 1281500 1205.29 59.8073 322.394 33.5278 829.882 271.532 601.407 61.7982 -1205.03 PRESSAVG: 1281500 714.504 -9.61329 316.183 -9.61329 764.402 41.0381 329.443 12.3512 -1381.92 GPRESSAVG: 1281500 718.988 -8.54422 311.802 -10.1043 769.858 53.7271 345.663 1.86839 -1389.84 ENERGY: 1281500 6397.0270 12181.1254 5006.0145 252.0573 -113171.2574 1036.5740 2.3635 0.0000 35154.8827 -53141.2131 308.0052 -88296.0958 -52952.8818 308.9650 -11764.8029 276.7132 455467.7198 32.3291 33.0036 SMD 1281600 -14.9086 -7.88958 -7.21636 0 0 -76.9979 PRESSURE: 1281600 -11251.6 155.781 289.553 155.781 -12036.6 88.1559 297.477 58.1548 -13295.5 GPRESSURE: 1281600 647.82 -15.3547 139.692 75.3535 457.076 -2.79144 171.754 274.022 -1346.83 PRESSAVG: 1281600 680.639 -43.9222 200.571 -43.9222 592.316 56.474 214.112 26.1147 -1317.5 GPRESSAVG: 1281600 683.98 -35.5149 198.33 -49.6148 598.357 37.4971 205.386 24.4707 -1315.88 ENERGY: 1281600 6385.7327 12407.6862 4941.8388 241.1441 -113293.2798 1101.5666 2.5849 0.0000 35142.1505 -53070.5760 307.8937 -88212.7265 -52884.7749 309.5408 -12194.5634 -80.6457 455331.3295 -14.8465 -11.1798 SMD 1281700 -15.1005 -8.53996 -7.70318 0 -0 91.7762 PRESSURE: 1281700 -11249.5 85.6227 337.523 85.6227 -11336.7 87.1272 341.939 69.0007 -12759.5 GPRESSURE: 1281700 898.726 39.0665 363.172 190.766 1114.04 59.0924 467.12 72.4218 -914.649 PRESSAVG: 1281700 779.865 3.92771 224.755 3.92771 683.217 -57.6429 229.398 -80.2169 -1486.41 GPRESSAVG: 1281700 783.097 -10.5943 238.487 14.4885 672.217 -50.1988 233.122 -68.8449 -1475.34 ENERGY: 1281700 6425.2784 12156.6726 4985.0585 246.8677 -113595.9811 1305.7333 1.4356 0.0000 35369.2328 -53105.7021 309.8832 -88474.9350 -52915.7404 309.8078 -11781.8968 366.0400 454127.0964 -7.7776 -6.6765 SMD 1281800 -15.4099 -8.19513 -7.42463 0 0 -5.33965 PRESSURE: 1281800 -11851.4 -147.402 65.8527 -147.402 -11873.9 586.893 66.9069 569.334 -13717 GPRESSURE: 1281800 79.7297 -28.3879 67.0739 -189.28 453.452 305.536 118.818 331.722 -2013.83 PRESSAVG: 1281800 652.219 -13.9215 197.018 -13.9215 673.936 62.2062 199.031 44.3015 -1247.19 GPRESSAVG: 1281800 648.518 -4.21776 187.088 -26.3015 677.352 67.2281 205.696 35.1587 -1255.3 ENERGY: 1281800 6436.3670 12254.3987 4977.0011 257.6527 -113099.8120 871.6777 1.8834 0.0000 35152.7673 -53148.0641 307.9867 -88300.8314 -52961.7657 309.2938 -12480.7702 -493.5485 455972.3106 26.3208 23.5225 SMD 1281900 -15.6507 -7.73407 -7.0335 0 0 -141.562 PRESSURE: 1281900 -11221.3 -177.427 430.423 -177.427 -11805.5 92.5558 431.339 77.3312 -13903.1 GPRESSURE: 1281900 852.322 -189.534 186.501 -8.53377 550.457 -55.567 300.291 -129.369 -1707.49 PRESSAVG: 1281900 622.098 19.4818 232.3 19.4818 689.305 -41.1081 231.002 -59.5208 -1386.83 GPRESSAVG: 1281900 622.488 23.2672 240.36 29.8173 690.6 -50.7348 229.053 -61.1365 -1380.63 ENERGY: 1281900 6489.1431 12260.9314 4988.4576 243.3091 -113286.0834 1061.7340 1.6499 0.0000 35127.8459 -53113.0123 307.7683 -88240.8583 -52927.5656 308.6113 -12309.9764 -101.5712 454939.3961 -25.1425 -22.5140 SMD 1282000 -15.0307 -7.91628 -7.33555 0 0 -36.9788 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1282000 -11708.9 168.487 56.2293 168.487 -11650.7 346.778 62.0636 332.494 -14045.5 GPRESSURE: 1282000 579.744 104.275 -8.42469 76.6842 478.293 181.005 4.04652 221.417 -1861.98 PRESSAVG: 1282000 680.004 94.2222 232.482 94.2222 672.152 -26.671 235.844 -40.1809 -1356.46 GPRESSAVG: 1282000 681.819 85.9122 233.161 85.8329 660.01 -19.5406 234.602 -39.8373 -1360.43 TIMING: 1282000 CPU: 525.245, 0.0229317/step Wall: 525.245, 0.0229317/step, 38.0729 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1282000 6453.2100 12302.7974 4937.1330 240.9954 -113372.9116 1101.6901 1.3787 0.0000 35122.8328 -53212.8742 307.7244 -88335.7070 -53034.0666 308.8358 -12468.3686 -267.9801 456810.5525 -1.4355 -6.1996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1282000 WRITING COORDINATES TO DCD FILE AT STEP 1282000 WRITING COORDINATES TO RESTART FILE AT STEP 1282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1282000 FINISHED WRITING RESTART VELOCITIES SMD 1282100 -14.5342 -7.75135 -7.37267 0 0 -24.4334 PRESSURE: 1282100 -11398.9 -74.2499 175.49 -74.2499 -11983.7 21.4324 180.036 6.30602 -13807.7 GPRESSURE: 1282100 743.129 -125.056 127.889 -98.09 447.527 -77.9973 303.907 -81.0137 -1341.37 PRESSAVG: 1282100 649.613 66.0792 83.9732 66.0792 691.362 -4.22955 87.272 -19.7123 -1391.35 GPRESSAVG: 1282100 643.023 61.485 83.6791 66.2664 702.092 -12.9372 88.7697 -3.78265 -1384.56 ENERGY: 1282100 6455.8435 12292.2664 4987.7871 252.9310 -113713.0741 1384.9348 1.7871 0.0000 35106.7429 -53230.7814 307.5834 -88337.5243 -53043.0899 309.2789 -12396.7806 -50.2380 455681.8783 -16.7921 -13.1493 SMD 1282200 -14.6787 -8.15155 -6.91251 0 0 -184.638 PRESSURE: 1282200 -11383.2 305.442 116.185 305.442 -11650.3 -104.216 124.507 -109.285 -13877.3 GPRESSURE: 1282200 806.094 306.845 66.4923 333.557 606.547 -166.154 203.516 66.3177 -1516.34 PRESSAVG: 1282200 771.77 77.5537 215.72 77.5537 705.335 -28.4624 221.43 -37.2162 -1422.79 GPRESSAVG: 1282200 776.642 90.6508 212.538 77.217 698.185 -19.5077 222.134 -43.6939 -1420.58 ENERGY: 1282200 6472.0661 12217.4087 5028.7986 245.5543 -113368.4975 1117.1094 2.1922 0.0000 35077.0209 -53208.3472 307.3230 -88285.3682 -53021.4525 308.4519 -12303.5803 -34.5657 456795.2887 18.1058 18.0807 SMD 1282300 -14.9389 -7.47682 -7.28479 0 0 -55.6559 PRESSURE: 1282300 -10758.1 404.288 -173.261 404.288 -11106.7 -198.651 -162.004 -200.261 -13174.5 GPRESSURE: 1282300 1391.81 203.429 -93.4548 216.569 1063.5 -290.885 16.2509 -177.989 -949.267 PRESSAVG: 1282300 657.641 176.04 186.783 176.04 674.976 -130.785 196.577 -133.576 -1321.12 GPRESSAVG: 1282300 654.978 181.093 183.764 171.587 680.992 -145.211 195.092 -128.335 -1329.46 ENERGY: 1282300 6390.8008 12286.6871 4972.0194 280.7132 -113544.2661 1349.4771 2.5642 0.0000 34967.9332 -53294.0710 306.3673 -88262.0041 -53112.4966 308.0185 -11679.7821 502.0127 455513.7440 3.8322 2.1701 SMD 1282400 -15.1261 -7.20063 -7.40025 0 0 -15.893 PRESSURE: 1282400 -11987.9 380.273 -40.0445 380.273 -11547 -202.045 -25.0791 -199.361 -13395.3 GPRESSURE: 1282400 407.163 121.582 135.4 307.587 375.604 -222.564 135.383 -37.4872 -1241.01 PRESSAVG: 1282400 649.208 217.754 76.0219 217.754 648.011 -39.3631 89.4341 -36.9422 -1319.17 GPRESSAVG: 1282400 654.633 208.8 83.9759 219.499 648.637 -29.908 90.6643 -37.6117 -1330.5 ENERGY: 1282400 6431.2069 12205.7911 5004.4510 244.4812 -113573.3948 1238.1717 2.1909 0.0000 35173.3661 -53273.7357 308.1672 -88447.1018 -53080.7133 308.4847 -12310.0769 -152.7475 456934.7161 -7.3182 -9.0758 SMD 1282500 -15.0818 -7.67273 -7.17969 0 0 -92.8617 PRESSURE: 1282500 -11349.4 292.982 338.961 292.982 -10993.3 134.278 354.809 125.838 -12927.5 GPRESSURE: 1282500 786.593 260.205 334.991 344.024 1130 254.797 90.1423 64.3357 -957.577 PRESSAVG: 1282500 791.103 151.501 157.348 151.501 591.747 -87.4887 169.274 -90.8873 -1376.51 GPRESSAVG: 1282500 786.197 154.789 150.515 151.696 582.381 -86.1134 162.625 -99.8193 -1366.1 ENERGY: 1282500 6369.7157 12275.8698 5001.1479 279.1006 -113732.1839 1505.8756 1.9008 0.0000 35024.6144 -53273.9592 306.8639 -88298.5736 -53085.2817 308.6630 -11756.7334 319.6733 455524.6610 2.1141 0.8245 SMD 1282600 -15.0114 -8.21121 -6.8619 0 0 -203.608 PRESSURE: 1282600 -11643.7 141.762 213.839 141.762 -11886 -15.714 224.839 -24.6102 -13039.3 GPRESSURE: 1282600 450.876 144.184 249.349 37.3245 479.734 -150.859 295.768 -186.403 -1081.73 PRESSAVG: 1282600 634.577 126.915 146.844 126.915 601.775 -66.0541 163.66 -74.0808 -1258.22 GPRESSAVG: 1282600 631.09 123.273 158.654 130.017 612.364 -62.0731 171.021 -79.9768 -1259.3 ENERGY: 1282600 6322.8486 12184.3753 5002.8903 257.5122 -113630.9821 1353.9286 1.1244 0.0000 35269.2987 -53239.0040 309.0077 -88508.3027 -53054.3562 308.5432 -12189.6655 -50.3719 456225.3657 -7.2892 -5.2836 SMD 1282700 -14.8085 -7.83225 -7.0919 0 0 -124.056 PRESSURE: 1282700 -11373.3 -102.401 -139.655 -102.401 -11212.2 160.099 -136.763 157.28 -14074.4 GPRESSURE: 1282700 797.654 -102.57 1.26399 -16.3576 861.157 117.041 140.234 2.32432 -1501.33 PRESSAVG: 1282700 563.568 59.993 36.0416 59.993 692.103 -18.9376 44.3836 -27.5054 -1274.83 GPRESSAVG: 1282700 565.879 57.5526 23.3908 56.4475 690.857 -23.3665 40.0016 -25.5379 -1270.76 ENERGY: 1282700 6375.9669 12223.8325 4932.2091 258.0698 -113471.5173 1281.9804 1.6690 0.0000 35159.0709 -53238.7187 308.0419 -88397.7895 -53050.5929 308.2375 -12219.9454 52.4937 456010.1435 -6.3863 -4.6746 SMD 1282800 -14.9601 -7.35389 -7.15593 0 0 -102.159 PRESSURE: 1282800 -11318.6 428.192 -49.7747 428.192 -12350.8 434.19 -52.417 436.585 -14063.8 GPRESSURE: 1282800 564.235 242.977 206.415 465.178 75.8159 97.7081 77.4388 120.494 -1645.15 PRESSAVG: 1282800 786.927 -0.574362 59.9679 -0.574362 669.173 8.78596 58.9364 6.83733 -1425.76 GPRESSAVG: 1282800 787.818 -2.41427 65.4433 -0.0464545 678.342 13.1969 53.6441 2.56752 -1423.91 ENERGY: 1282800 6442.5854 12325.2319 5021.7242 240.7030 -113362.4319 1142.1004 1.8652 0.0000 34944.7049 -53243.5168 306.1638 -88188.2217 -53065.2329 308.7207 -12577.7075 -335.0340 456448.2447 10.1133 14.0842 SMD 1282900 -15.3761 -7.63059 -7.20252 0 0 -86.3208 PRESSURE: 1282900 -11884.6 83.082 -213.545 83.082 -11285.2 401.393 -209.817 391.621 -12984.5 GPRESSURE: 1282900 438.454 5.74311 -30.9565 -87.3279 810.246 234.449 -54.7044 34.4249 -1016.21 PRESSAVG: 1282900 594.362 80.1542 109.686 80.1542 673.119 -87.1669 110.049 -90.7422 -1235.38 GPRESSAVG: 1282900 596.183 81.7514 110.554 78.1194 665.681 -92.5372 127.302 -82.2988 -1240.98 ENERGY: 1282900 6396.8040 12274.6971 4977.2046 245.0159 -113397.9771 1249.1184 1.8943 0.0000 34979.4869 -53273.7559 306.4685 -88253.2428 -53095.1755 307.8967 -12051.4108 77.4977 456439.3347 10.6999 6.9603 SMD 1283000 -15.6072 -7.67528 -7.58353 0 -0 45.6938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1283000 -11391.7 407.774 -102.725 407.774 -11941.5 243.21 -101.815 236.535 -13081.6 GPRESSURE: 1283000 1036.11 118.101 -177.589 200.809 593.662 126.696 -168 220.238 -849.333 PRESSAVG: 1283000 629.015 43.17 -19.5208 43.17 632.87 41.1595 -16.1773 31.9769 -1267.29 GPRESSAVG: 1283000 638.906 41.4291 -16.9539 45.3354 625.778 43.6595 -25.1729 31.474 -1270.73 TIMING: 1283000 CPU: 548.094, 0.0228491/step Wall: 548.094, 0.0228491/step, 37.9294 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1283000 6321.0439 12278.7433 4988.9047 233.2293 -113625.4347 1455.1616 2.1120 0.0000 35044.7419 -53301.4979 307.0402 -88346.2399 -53119.3465 308.2765 -12138.2738 260.1475 455057.5226 -1.8023 -2.0160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1283000 WRITING COORDINATES TO DCD FILE AT STEP 1283000 WRITING COORDINATES TO RESTART FILE AT STEP 1283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1283000 FINISHED WRITING RESTART VELOCITIES SMD 1283100 -15.4227 -7.75062 -7.57588 0 -0 42.6889 PRESSURE: 1283100 -11773 -3.16632 -236.015 -3.16632 -12306.2 -267.605 -234.517 -277.53 -13446.5 GPRESSURE: 1283100 555.121 -192.023 -232.089 -203.107 155.488 -192.255 -42.3229 -224.557 -1482.32 PRESSAVG: 1283100 687.862 100.741 6.26809 100.741 482.843 17.4745 8.67542 9.54261 -1249.95 GPRESSAVG: 1283100 676.089 101.131 8.22469 100.999 489.927 20.6235 0.603958 12.3701 -1253.29 ENERGY: 1283100 6345.1372 12217.5819 4948.9451 236.8321 -113221.5683 1052.7167 2.8044 0.0000 35104.2643 -53313.2865 307.5617 -88417.5508 -53129.0134 307.6425 -12508.5459 -257.2357 456607.5138 -26.4159 -29.0924 SMD 1283200 -15.4727 -7.34703 -7.23389 0 0 -76.4644 PRESSURE: 1283200 -12055.6 -60.6927 65.743 -60.6927 -11825.3 167.97 67.9446 155.129 -13691.6 GPRESSURE: 1283200 488.432 -86.4155 69.5756 -103.221 472.525 -44.7874 46.056 -30.7874 -1603.21 PRESSAVG: 1283200 751.171 71.3208 13.959 71.3208 433.488 -47.3955 14.827 -55.1588 -1224.49 GPRESSAVG: 1283200 751.621 73.4004 6.89711 76.2834 432.487 -49.7851 23.7792 -56.3923 -1221.26 ENERGY: 1283200 6489.1925 12176.5787 4970.2760 247.0966 -113302.2600 1049.9692 2.9599 0.0000 34947.3882 -53418.7989 306.1873 -88366.1872 -53229.7201 307.3213 -12524.1465 -214.0850 456906.2927 -13.2771 -12.3838 LDB: ============= START OF LOAD BALANCING ============== 560.303 LDB: ============== END OF LOAD BALANCING =============== 560.304 SMD 1283300 -14.9536 -7.81863 -7.13964 0 0 -109.555 PRESSURE: 1283300 -11821.2 34.7027 -12.2842 34.7027 -11810.3 -134.083 -8.72429 -154.167 -13324.9 GPRESSURE: 1283300 674.965 -23.7058 114.168 -29.8431 716.816 -153.377 17.9118 -63.4183 -1085.03 PRESSAVG: 1283300 624.561 -27.9505 -9.73772 -27.9505 579.977 15.1875 -4.54639 0.054393 -1128.13 GPRESSAVG: 1283300 626.547 -33.0901 -4.07664 -25.3018 580.354 16.8702 -3.77301 0.193664 -1130.76 ENERGY: 1283300 6369.1796 12283.5863 4907.0042 244.2979 -113147.7391 925.9660 4.3999 0.0000 34961.5282 -53451.7771 306.3112 -88413.3053 -53264.5479 307.2487 -12318.7774 102.2493 456297.0582 25.4703 25.3814 LDB: ============= START OF LOAD BALANCING ============== 562.597 LDB: TIME 562.598 LOAD: AVG 1.50101 MAX 1.53566 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22235 LDB: TIME 562.599 LOAD: AVG 1.50101 MAX 1.53566 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22235 LDB: ============== END OF LOAD BALANCING =============== 562.6 SMD 1283400 -14.5677 -8.04897 -7.40242 0 0 -18.6151 PRESSURE: 1283400 -11124 -120.135 370.428 -120.135 -11428.9 125.369 367.615 113.069 -13601.7 GPRESSURE: 1283400 961.042 -238.413 224.393 -193.687 516.895 190.268 47.6326 -81.8601 -1427.27 PRESSAVG: 1283400 653.191 -52.2901 16.9548 -52.2901 519.391 -69.0315 18.0832 -86.9932 -1244.72 GPRESSAVG: 1283400 650.687 -53.1787 0.196925 -52.0787 512.511 -62.0034 13.4557 -83.6385 -1243.08 ENERGY: 1283400 6438.3222 12126.3957 4965.0881 233.9758 -113157.8803 1077.8423 1.7449 0.0000 34965.6062 -53348.9052 306.3469 -88314.5114 -53159.0444 306.8764 -12051.5486 16.8891 456401.9917 -24.0460 -26.6288 SMD 1283500 -14.4364 -7.96792 -7.25311 0 0 -70.83 PRESSURE: 1283500 -11259.7 -399.134 97.3037 -399.134 -11011.3 85.3829 97.0824 82.8962 -13043.2 GPRESSURE: 1283500 813.034 -173.059 52.583 -20.6561 848.047 201.549 206.971 85.6275 -967.398 PRESSAVG: 1283500 736.096 -93.7782 22.9854 -93.7782 658.943 52.849 20.3611 46.6007 -1366.49 GPRESSAVG: 1283500 732.649 -77.5937 41.8334 -95.9278 661.552 42.2645 14.7572 45.3371 -1363.37 ENERGY: 1283500 6388.7501 12250.5985 4979.6904 247.1587 -113216.6194 1226.9026 2.1723 0.0000 34928.2912 -53193.0555 306.0200 -88121.3468 -53005.7816 306.8232 -11771.3812 231.2280 456668.6692 9.5153 10.2765 SMD 1283600 -14.8708 -8.13746 -7.08945 0 0 -128.031 PRESSURE: 1283600 -11436 -330.939 185.937 -330.939 -11837 -220.213 183.653 -227.076 -13088.3 GPRESSURE: 1283600 772.73 -159.169 145.058 -297.47 341.538 24.9938 198.933 -85.1649 -1205.74 PRESSAVG: 1283600 656.114 -21.6446 120.682 -21.6446 528.535 -25.5472 118.893 -29.6381 -1241.21 GPRESSAVG: 1283600 656.017 -27.3987 111.399 -20.6257 529.496 -25.412 125.228 -35.6029 -1235.09 ENERGY: 1283600 6444.4267 12114.0221 4970.2395 262.4253 -113214.4796 1120.0911 2.8413 0.0000 35099.1646 -53201.2689 307.5171 -88300.4335 -53022.4393 307.3276 -12120.4520 -30.4908 456867.7632 -18.8539 -16.5247 SMD 1283700 -15.2328 -8.16081 -6.91923 0 0 -187.513 PRESSURE: 1283700 -11491.3 -232.055 -62.1377 -232.055 -11949.4 -38.9527 -61.7905 -52.0379 -13193.7 GPRESSURE: 1283700 573.531 -54.3018 88.1155 -158.126 374.05 -0.214793 97.9477 -159.755 -1335.75 PRESSAVG: 1283700 710.025 -71.5162 86.1847 -71.5162 491.559 94.3921 86.7293 86.3536 -1155.26 GPRESSAVG: 1283700 708.857 -75.6205 84.8051 -80.8487 506.074 97.51 91.2443 87.0447 -1171.8 ENERGY: 1283700 6400.0555 12212.5217 4885.7679 236.0403 -113328.8098 1108.1029 2.7026 0.0000 35280.8930 -53202.7260 309.1092 -88483.6189 -53015.7280 307.9783 -12211.4661 -129.3896 456342.3007 15.4422 14.3774 SMD 1283800 -15.4819 -7.96479 -6.96872 0 0 -170.667 PRESSURE: 1283800 -10861.2 -387.049 56.1864 -387.049 -11554.8 -33.4823 54.7852 -49.8374 -13428.5 GPRESSURE: 1283800 762.634 -22.6553 116.526 -294.235 651.134 6.76057 86.0243 -60.3707 -1313.43 PRESSAVG: 1283800 588.726 -10.4466 49.8741 -10.4466 609.279 5.42813 48.0148 -8.26999 -1316.92 GPRESSAVG: 1283800 595.359 -9.72785 59.9907 -7.32824 600.744 5.3369 45.3924 -5.0776 -1307.41 ENERGY: 1283800 6304.3659 12157.6311 4987.9452 256.8763 -113554.1845 1326.7484 2.4489 0.0000 35267.2217 -53250.9470 308.9895 -88518.1687 -53059.2508 307.9381 -11948.1710 33.4445 456082.9676 -39.6375 -37.1016 SMD 1283900 -15.331 -7.74802 -7.1086 0 0 -122.422 PRESSURE: 1283900 -11202.9 -54.4871 60.6278 -54.4871 -11728 494.883 55.0634 481.001 -13737.1 GPRESSURE: 1283900 600.821 50.5003 249.714 137.973 808.922 331.203 31.7115 174.071 -1632.51 PRESSAVG: 1283900 635.061 22.9884 147.489 22.9884 584.172 161.985 143.425 147.483 -1254.2 GPRESSAVG: 1283900 640.159 17.5927 134.266 29.2532 581.921 163.644 140.59 135.484 -1249.09 ENERGY: 1283900 6341.4419 12225.9393 5027.4186 250.9764 -113313.7667 1220.7152 3.4572 0.0000 35005.3806 -53238.4377 306.6954 -88243.8182 -53051.0622 308.2883 -12222.6720 -74.2554 456759.2351 -11.6542 -9.0040 SMD 1284000 -15.1982 -7.90916 -7.1197 0 0 -118.913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1284000 -11769.5 76.71 -123.781 76.71 -12018.4 279.914 -135.196 269.291 -13989.5 GPRESSURE: 1284000 314.166 -12.4375 114.838 -21.4603 375.408 251.088 22.9538 253.519 -1489.52 PRESSAVG: 1284000 743.785 -13.6584 68.7501 -13.6584 665.08 17.4559 59.5377 7.17166 -1291.11 GPRESSAVG: 1284000 736.164 -13.2333 80.516 -20.9056 663.155 16.3888 55.201 13.1076 -1292.55 TIMING: 1284000 CPU: 570.907, 0.0228129/step Wall: 570.907, 0.0228129/step, 37.8631 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1284000 6432.3071 12228.7465 4931.2322 242.8638 -113359.4916 1128.4462 6.2184 0.0000 35171.6988 -53217.9786 308.1526 -88389.6775 -53024.5792 308.1026 -12592.4672 -266.6486 456442.3721 39.2502 35.5895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1284000 WRITING COORDINATES TO DCD FILE AT STEP 1284000 WRITING COORDINATES TO RESTART FILE AT STEP 1284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1284000 FINISHED WRITING RESTART VELOCITIES SMD 1284100 -15.1482 -7.90124 -7.20478 0 0 -89.705 PRESSURE: 1284100 -11028.8 130.89 -146.588 130.89 -11300 385.35 -156.644 379.717 -13791.4 GPRESSURE: 1284100 1067.33 57.1413 -29.4163 26.5602 751.032 229.991 1.29079 203.863 -1448.19 PRESSAVG: 1284100 671.487 26.2615 120.797 26.2615 714.912 84.8988 109.495 77.1778 -1506.98 GPRESSAVG: 1284100 678.593 19.4017 108.622 33.5867 727.634 83.1737 110.755 82.2778 -1514.92 ENERGY: 1284100 6280.8824 12326.6921 4946.4481 239.4888 -113520.1105 1285.5414 4.1026 0.0000 35289.2888 -53147.6664 309.1828 -88436.9551 -52956.3355 309.1220 -12040.0672 123.3914 455918.0875 -40.1923 -36.2304 SMD 1284200 -15.2299 -8.10696 -7.35692 0 0 -37.1982 PRESSURE: 1284200 -11333.4 117.409 229.857 117.409 -11465.1 60.33 224.049 60.3897 -13601.6 GPRESSURE: 1284200 882.655 167.211 249.117 267.13 856.021 -11.2981 356.755 -113.747 -1328.26 PRESSAVG: 1284200 818.633 30.1341 115.65 30.1341 641.818 29.4001 106.605 24.9125 -1426.07 GPRESSAVG: 1284200 813.106 37.8512 120.695 24.0542 633.625 27.3836 110.947 35.832 -1418.54 ENERGY: 1284200 6401.5949 12228.9060 4991.7208 248.9619 -113285.5094 1165.8422 3.2363 0.0000 35092.1982 -53153.0490 307.4560 -88245.2472 -52969.3451 308.8338 -12133.3654 136.8058 455558.5880 11.4588 9.3979 SMD 1284300 -15.0763 -7.8999 -7.38352 0 0 -28.3059 PRESSURE: 1284300 -11314.9 -68.8658 5.13745 -68.8658 -12045.3 330.246 -3.05562 335.159 -13442.4 GPRESSURE: 1284300 950.056 77.1772 200.369 -254.527 423.001 315.77 -28.9275 301.556 -1371.44 PRESSAVG: 1284300 682.47 -37.5629 30.7465 -37.5629 678.759 15.4126 25.0447 19.5119 -1391.12 GPRESSAVG: 1284300 682.006 -35.4649 33.1084 -30.5566 675.715 11.0763 17.1996 10.8212 -1389.06 ENERGY: 1284300 6334.7732 12311.6200 4948.2749 251.7505 -113574.6691 1402.2909 3.9152 0.0000 35108.0604 -53213.9840 307.5950 -88322.0444 -53032.7289 309.0280 -12267.4993 0.5382 454917.1472 -9.9645 -10.4475 SMD 1284400 -14.7367 -7.92941 -7.30337 0 0 -56.4957 PRESSURE: 1284400 -11305.4 -387.902 -135.655 -387.902 -11068.2 85.1548 -142.043 77.7153 -12826.9 GPRESSURE: 1284400 966.085 -224.655 31.7604 -434.095 982.696 153.091 8.24079 326.936 -908.29 PRESSAVG: 1284400 597.005 -13.8835 57.0199 -13.8835 709.577 -11.5513 50.1275 -12.0376 -1294.75 GPRESSAVG: 1284400 594.496 -8.50875 52.8199 -17.4492 700.135 3.249 56.5411 -13.3721 -1302.18 ENERGY: 1284400 6295.6662 12262.8963 4907.6051 242.8772 -113277.6284 1209.4893 3.3242 0.0000 35080.9331 -53274.8370 307.3573 -88355.7701 -53089.4894 309.4196 -11733.5137 346.8302 455127.4257 3.9431 -2.5180 SMD 1284500 -14.529 -7.63391 -7.16468 0 0 -105.025 PRESSURE: 1284500 -11726.3 90.586 341.032 90.586 -11435.8 -244.147 337.242 -263.046 -13259.1 GPRESSURE: 1284500 424.243 130.146 119.416 -28.6753 754.468 99.2884 179.984 -116.211 -1203.16 PRESSAVG: 1284500 664.805 27.1664 32.1851 27.1664 652.444 120.076 26.0197 105.463 -1372.42 GPRESSAVG: 1284500 663.298 24.575 33.1385 31.1342 657.633 112.348 17.288 112.145 -1373.1 ENERGY: 1284500 6455.6106 12255.3840 4928.4001 263.2320 -113324.8565 1109.8222 2.5866 0.0000 34967.5711 -53342.2499 306.3641 -88309.8210 -53152.6953 308.2568 -12140.3781 -8.1503 455652.3331 -18.3908 -17.3893 SMD 1284600 -14.9252 -7.5021 -7.36626 0 0 -35.344 PRESSURE: 1284600 -11190.2 340.05 -159.369 340.05 -11486.3 -206.841 -154.936 -218.343 -13971.9 GPRESSURE: 1284600 732.913 295.314 -186.157 207.177 537.21 -252.037 -27.8609 87.7641 -1890.29 PRESSAVG: 1284600 732.482 74.6025 55.732 74.6025 730.173 71.4827 56.1891 55.6922 -1424.63 GPRESSAVG: 1284600 734.143 63.3733 50.8455 63.7858 732.957 69.0676 63.4574 52.1137 -1414.69 ENERGY: 1284600 6473.2992 12243.6381 4939.6429 255.3707 -113400.8697 1138.9167 1.3635 0.0000 34971.3902 -53377.2484 306.3976 -88348.6385 -53188.6653 307.4753 -12216.1698 -206.7215 456023.6048 12.6743 17.4691 SMD 1284700 -15.0606 -7.55361 -7.3738 0 0 -33.073 PRESSURE: 1284700 -10911.1 335.006 -233.445 335.006 -10417.3 166.964 -230.588 164.877 -12766.5 GPRESSURE: 1284700 830.225 391.598 -100.725 313.02 1588.98 176.397 -123.551 105.103 -689.201 PRESSAVG: 1284700 654.155 40.3247 18.2488 40.3247 744.488 73.4249 20.242 67.3954 -1367.11 GPRESSAVG: 1284700 655.391 46.6575 27.1863 50.0478 742.048 73.6916 16.6125 66.1363 -1365.43 ENERGY: 1284700 6362.7321 12173.1876 4958.7825 243.0401 -113822.9396 1511.7403 3.1296 0.0000 35160.0635 -53410.2638 308.0506 -88570.3273 -53220.8893 307.8457 -11364.9589 576.6664 456038.4206 10.5095 10.6688 SMD 1284800 -15.4396 -7.85747 -7.40414 0 0 -22.8809 PRESSURE: 1284800 -11552.1 171.115 -34.0262 171.115 -11828.2 157.587 -39.3282 157.022 -13393.3 GPRESSURE: 1284800 535.078 256.277 -180.884 -70.4522 497.378 25.8525 151.869 304.141 -1347.94 PRESSAVG: 1284800 656.295 14.9021 -65.2543 14.9021 713.586 8.80978 -65.0874 6.96641 -1479.53 GPRESSAVG: 1284800 655.223 24.0169 -68.9632 14.599 717.092 9.47774 -59.5002 -1.07586 -1477.08 ENERGY: 1284800 6484.1065 12296.2363 4951.0786 245.2134 -113659.2940 1152.4169 2.6627 0.0000 35149.6180 -53377.9615 307.9591 -88527.5794 -53188.4172 307.9692 -12257.8366 -105.1612 456469.1648 -36.5487 -34.9200 SMD 1284900 -15.2839 -7.40667 -7.57119 0 -0 34.8051 PRESSURE: 1284900 -11368.4 91.2999 230.222 91.2999 -11734.3 100.778 218.913 97.8174 -13212.7 GPRESSURE: 1284900 814.003 144.725 95.3344 -116.942 590.588 180.077 201.912 -24.2262 -1137.42 PRESSAVG: 1284900 672.411 48.0208 41.9025 48.0208 750.916 46.269 31.2652 45.855 -1406.14 GPRESSAVG: 1284900 681.225 40.9033 44.1427 54.403 751.548 41.9789 27.6091 56.9663 -1409.4 ENERGY: 1284900 6400.8136 12178.4962 5000.7876 240.8457 -113533.1236 1181.5895 2.5063 0.0000 35084.7245 -53443.3603 307.3905 -88528.0848 -53253.3015 308.2005 -12105.1382 89.0556 455457.0493 5.7289 7.7912 SMD 1285000 -14.9947 -7.57488 -7.16588 0 0 -106.343 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1285000 -12004 142.143 59.6327 142.143 -11653 20.047 52.1385 16.5026 -13273.5 GPRESSURE: 1285000 493.087 184.243 51.0778 38.3193 756.244 -131.136 135.825 -242.719 -1076.7 PRESSAVG: 1285000 673.012 127.435 150.351 127.435 750.682 -31.2367 140.501 -35.002 -1435.33 GPRESSAVG: 1285000 673.25 128.194 143.387 102.021 752.202 -31.4385 142.603 -33.5907 -1444.49 TIMING: 1285000 CPU: 593.761, 0.0228547/step Wall: 593.761, 0.0228547/step, 37.9261 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1285000 6321.5416 12254.1312 4967.7829 236.7126 -113740.7364 1325.1237 2.1045 0.0000 35149.8338 -53483.5062 307.9610 -88633.3400 -53288.9576 307.8996 -12310.1664 57.5452 454398.6933 -3.8800 -6.3452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1285000 WRITING COORDINATES TO DCD FILE AT STEP 1285000 WRITING COORDINATES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART VELOCITIES SMD 1285100 -15.1112 -7.92544 -7.308 0 0 -57.3198 PRESSURE: 1285100 -12030 -119.814 -0.0709035 -119.814 -11324.3 211.967 -1.98435 205.612 -14365.8 GPRESSURE: 1285100 388.247 -44.6301 80.9368 -351.844 817.989 29.8722 -78.8771 123.751 -1963.22 PRESSAVG: 1285100 656.159 11.8735 213.072 11.8735 659.09 46.2217 207.856 41.4035 -1285.08 GPRESSAVG: 1285100 650.61 12.9281 223.604 24.9986 657.31 54.9996 215.488 38.5587 -1277.49 ENERGY: 1285100 6372.7924 12243.8064 4993.0543 256.8878 -113269.8814 953.2166 2.2008 0.0000 35009.6255 -53438.2976 306.7326 -88447.9231 -53253.3118 308.2316 -12573.3748 -252.3268 455397.8229 10.0560 10.1419 SMD 1285200 -15.0519 -7.82512 -7.32239 0 0 -52.6684 PRESSURE: 1285200 -12007 73.3574 433.538 73.3574 -11476.7 -169.926 429.594 -164.58 -13969.2 GPRESSURE: 1285200 571.435 -168.599 102.142 63.7802 758.93 -52.7268 384.392 -264.18 -1818.66 PRESSAVG: 1285200 548.155 -90.5397 181.748 -90.5397 835.007 -11.1771 178.762 -9.78125 -1391.45 GPRESSAVG: 1285200 546.306 -89.8533 182.549 -84.1525 832.755 -16.2659 174.95 -5.44351 -1391.14 ENERGY: 1285200 6477.7807 12196.9275 5007.8776 249.6550 -113369.5850 1013.7418 1.8286 0.0000 34866.9354 -53554.8385 305.4824 -88421.7740 -53374.6494 307.4304 -12484.3067 -162.7639 455259.6022 -2.7629 -4.0247 SMD 1285300 -14.7915 -7.72545 -7.08126 0 0 -136.782 PRESSURE: 1285300 -12121.9 -34.3981 120.794 -34.3981 -11340.9 -332.803 121.764 -335.48 -13149.4 GPRESSURE: 1285300 757.695 -40.425 -32.6831 -49.3181 1173.84 -298.691 72.3129 -118.168 -855.619 PRESSAVG: 1285300 665.511 -168.746 148.121 -168.746 716.206 -74.6139 148.16 -75.5447 -1367.16 GPRESSAVG: 1285300 669.629 -165.005 137.925 -170.622 721.297 -73.3095 145.82 -85.5296 -1379.62 ENERGY: 1285300 6389.4259 12183.1422 4972.3775 237.6969 -113655.5010 1348.2786 1.2355 0.0000 35069.3804 -53453.9640 307.2561 -88523.3444 -53269.1100 307.3888 -12204.0641 358.6388 454789.2961 4.8524 3.7694 SMD 1285400 -14.9109 -7.37036 -7.56194 0 -0 29.8551 PRESSURE: 1285400 -11793.9 -196.812 -123.142 -196.812 -11382.7 -31.0021 -126.7 -36.7392 -13198 GPRESSURE: 1285400 594.399 -49.7801 -175.191 -117.282 879.566 -90.2702 -105.283 -34.8205 -1063.91 PRESSAVG: 1285400 715.843 -58.1726 39.0195 -58.1726 591.678 8.94532 37.65 9.0225 -1320.76 GPRESSAVG: 1285400 707.312 -62.3992 38.151 -62.2891 580.373 -2.13253 41.6679 12.2172 -1311.38 ENERGY: 1285400 6420.0812 12132.7450 4943.3575 233.3003 -113521.9298 1356.4405 0.4160 0.0000 34915.0314 -53520.5579 305.9038 -88435.5894 -53334.5326 307.6105 -12124.8557 136.6860 455650.8199 -4.4121 -7.8991 SMD 1285500 -14.6079 -7.35007 -7.3272 0 0 -52.0405 PRESSURE: 1285500 -11558.9 -441.099 319.358 -441.099 -10901.5 -132.592 317.822 -124.85 -13245.7 GPRESSURE: 1285500 433.464 -216.238 -57.9922 -192.862 1067.2 -138.722 100.671 43.6346 -1344.48 PRESSAVG: 1285500 608.447 -123.582 12.2226 -123.582 711.745 -32.9012 8.79613 -33.1728 -1261.56 GPRESSAVG: 1285500 602.282 -124.005 18.2602 -115.831 716.046 -19.6831 5.69079 -31.0983 -1260.88 ENERGY: 1285500 6332.1861 12179.7443 4912.7860 235.0686 -113771.4946 1370.8280 0.3063 0.0000 35179.2924 -53561.2829 308.2191 -88740.5754 -53377.5675 307.7476 -11902.0601 52.0614 455110.8683 19.5444 19.1493 SMD 1285600 -14.4051 -7.61003 -7.18236 0 0 -102.703 PRESSURE: 1285600 -11134.6 -615.863 0.655251 -615.863 -11541.9 -195.597 5.18946 -191.428 -13049.5 GPRESSURE: 1285600 967.382 -98.4837 -125.523 -321.815 708.703 -189.427 -123.516 -152.565 -1282.37 PRESSAVG: 1285600 628.529 -95.342 -12.805 -95.342 709.246 -85.2185 -8.472 -79.6859 -1300.75 GPRESSAVG: 1285600 637.319 -88.9086 -7.01659 -102.664 712.159 -91.128 -8.28778 -79.2553 -1299.59 ENERGY: 1285600 6322.1100 12107.7082 4968.1835 251.9194 -113638.5552 1395.8750 0.3799 0.0000 35114.5157 -53477.8635 307.6515 -88592.3792 -53296.2588 307.4534 -11908.6619 131.2375 455679.1910 12.3433 16.6286 SMD 1285700 -14.7799 -7.64948 -7.31721 0 0 -56.2039 PRESSURE: 1285700 -11820.7 -99.6071 142.203 -99.6071 -11579.8 14.3933 142.977 22.5892 -13471.3 GPRESSURE: 1285700 514.318 194.342 47.8024 -208.298 832.509 53.2629 81.4359 51.5667 -1208.07 PRESSAVG: 1285700 563.048 -92.1038 15.4908 -92.1038 680.627 -55.7585 18.3529 -47.547 -1229.59 GPRESSAVG: 1285700 568.255 -83.1299 8.80737 -92.8366 681.924 -51.8305 18.076 -46.408 -1228.43 ENERGY: 1285700 6403.7506 12142.8327 4954.7229 249.8263 -113707.5103 1449.1903 0.7222 0.0000 35039.8481 -53466.6172 306.9974 -88506.4653 -53286.8038 307.2249 -12290.6171 46.2534 455386.0464 4.6939 7.2509 SMD 1285800 -15.4649 -7.7516 -7.65985 0 -0 62.4804 PRESSURE: 1285800 -11559.2 -468.34 22.1241 -468.34 -11535.6 -75.3614 26.8076 -71.701 -13588.6 GPRESSURE: 1285800 798.473 -268.235 -146.553 -252.401 974.483 -21.5001 25.1961 -81.7179 -1268.99 PRESSAVG: 1285800 705.253 -57.1366 58.8934 -57.1366 778.017 3.08618 63.5826 10.5321 -1400.55 GPRESSAVG: 1285800 709.033 -66.5047 63.2356 -47.7748 772.112 -1.2206 56.4781 8.09962 -1398.85 ENERGY: 1285800 6305.7406 12219.9643 5044.8664 256.8911 -113575.3516 1306.4492 1.9262 0.0000 34959.1304 -53480.3834 306.2902 -88439.5138 -53291.7546 307.0349 -12227.7763 167.9878 455776.8582 27.5722 27.4330 SMD 1285900 -15.7454 -7.67392 -7.36791 0 0 -39.2883 PRESSURE: 1285900 -11769.2 -523.086 73.1434 -523.086 -11980.6 110.628 74.9151 116.57 -13608.9 GPRESSURE: 1285900 709.054 -203.378 122.202 -134.984 651.412 152.964 215.463 98.8632 -1591.37 PRESSAVG: 1285900 743.885 -83.0001 16.7739 -83.0001 614.596 -22.0329 20.6132 -20.2962 -1272.66 GPRESSAVG: 1285900 727.039 -86.1918 18.8441 -86.9893 622.374 -17.9024 30.1692 -25.6174 -1277.43 ENERGY: 1285900 6369.6679 12134.8071 5001.0432 245.3741 -113482.2926 1313.2254 0.4954 0.0000 35060.9110 -53356.7684 307.1819 -88417.6794 -53178.0335 307.9215 -12452.9152 -76.9682 457100.0416 28.6058 23.9951 SMD 1286000 -15.5196 -7.58497 -7.23965 0 0 -84.1904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1286000 -12257.7 -123.5 458.492 -123.5 -11929.8 209.89 458.691 208.72 -13360.9 GPRESSURE: 1286000 408.258 33.5937 326.845 -13.4362 391.628 94.1404 399.465 234.426 -1423.17 PRESSAVG: 1286000 687.722 -61.1159 69.4002 -61.1159 576.541 77.23 69.2125 80.6282 -1328.29 GPRESSAVG: 1286000 694.859 -59.3791 62.7506 -71.2203 568.491 74.1489 69.0063 92.7136 -1332.05 TIMING: 1286000 CPU: 616.634, 0.0228721/step Wall: 616.634, 0.0228721/step, 37.9487 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1286000 6395.6263 12118.3175 5013.6073 268.8488 -113863.3509 1443.8541 1.0835 0.0000 35141.5644 -53480.4489 307.8885 -88622.0133 -53292.5756 308.4970 -12516.1580 -207.7599 456102.4366 -21.3425 -22.9004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1286000 WRITING COORDINATES TO DCD FILE AT STEP 1286000 WRITING COORDINATES TO RESTART FILE AT STEP 1286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1286000 FINISHED WRITING RESTART VELOCITIES SMD 1286100 -14.7011 -7.82254 -7.22957 0 0 -88.0405 PRESSURE: 1286100 -11660.3 -267.097 219.15 -267.097 -11432.1 -209.141 223.723 -215.563 -13428.1 GPRESSURE: 1286100 702.692 -123.365 139.093 -168.27 712.124 -172.647 311.032 -130.644 -1378.11 PRESSAVG: 1286100 738.238 78.7831 244.971 78.7831 535.668 -28.1943 248.686 -31.448 -1289.1 GPRESSAVG: 1286100 733.765 77.8271 247.825 76.6358 541.09 -26.3663 230.744 -26.2828 -1289.1 ENERGY: 1286100 6303.5297 12183.0809 4983.9144 265.6466 -113631.9395 1257.0508 1.6521 0.0000 35204.0880 -53432.9770 308.4363 -88637.0651 -53244.0206 307.9692 -12173.5017 12.2361 454780.9137 -5.0640 -4.7482 SMD 1286200 -14.4845 -7.88226 -7.22854 0 0 -88.7451 PRESSURE: 1286200 -11424.2 -20.2633 -49.4767 -20.2633 -11965.9 -295.849 -43.8505 -298.591 -13308 GPRESSURE: 1286200 843.269 12.38 -39.5792 62.7987 494.588 -191.53 -25.2179 -288.02 -1422.14 PRESSAVG: 1286200 729.974 -53.8325 142.725 -53.8325 689.489 -119.004 147.951 -126.688 -1376.01 GPRESSAVG: 1286200 725.622 -55.9327 134.518 -46.9199 678.579 -123.715 169.048 -136.723 -1369.9 ENERGY: 1286200 6344.4421 12131.9976 4945.6754 231.8738 -113879.2324 1399.9393 1.7094 0.0000 35291.0390 -53532.5558 309.1981 -88823.5948 -53343.3390 308.6909 -12232.6757 -28.0957 454009.1390 14.4851 11.4326 SMD 1286300 -14.3786 -7.44346 -7.49684 0 -0 4.11446 PRESSURE: 1286300 -11427.1 -273.6 -40.0902 -273.6 -12117.6 -198.639 -38.159 -192.462 -13356.2 GPRESSURE: 1286300 586.897 -66.099 -40.7397 -89.0285 385.224 -130.661 -94.9613 18.9945 -1363.29 PRESSAVG: 1286300 709.234 51.695 96.5602 51.695 689.931 -103.37 97.9486 -99.4194 -1321.19 GPRESSAVG: 1286300 715.388 50.2356 104.164 47.2405 700.204 -93.6362 88.6485 -108.078 -1328.29 ENERGY: 1286300 6368.0321 12075.4183 5016.8007 254.4513 -113478.5718 1216.9635 1.8355 0.0000 34974.9473 -53570.1231 306.4287 -88545.0704 -53387.8483 308.2631 -12300.2889 -130.3891 454839.6381 25.9905 29.1008 SMD 1286400 -14.4411 -7.54835 -7.10472 0 0 -132.455 PRESSURE: 1286400 -11056 -82.9919 46.4759 -82.9919 -11277.5 -234.888 45.5855 -233.936 -12853 GPRESSURE: 1286400 955.654 -102.355 -93.3795 -29.4466 1030.45 -307.378 -69.9157 -89.1981 -830.822 PRESSAVG: 1286400 623.903 -29.2805 2.70664 -29.2805 645.557 -81.892 2.51359 -75.9975 -1255.34 GPRESSAVG: 1286400 631.231 -20.9674 0.842801 -30.7198 645.992 -83.3979 -11.6831 -69.9214 -1255.95 ENERGY: 1286400 6357.3631 12063.3005 4978.7413 254.6781 -113991.2242 1570.4475 1.7997 0.0000 35154.5645 -53610.3296 308.0024 -88764.8941 -53425.9160 307.5824 -11728.8309 385.0955 453605.5845 4.7076 7.0905 SMD 1286500 -14.5587 -7.77703 -7.13514 0 0 -122.233 PRESSURE: 1286500 -11311.9 346.772 81.1333 346.772 -11805.8 -309.149 88.1385 -313.192 -13093.4 GPRESSURE: 1286500 778.478 233.975 200.895 357.377 578.507 -210.651 -5.45913 -117.871 -1232.15 PRESSAVG: 1286500 631.508 2.46787 -83.5012 2.46787 594.823 -158.976 -81.1745 -159.809 -1248.81 GPRESSAVG: 1286500 634.482 -10.659 -80.108 7.25685 592.312 -160.554 -63.6887 -158.68 -1249.24 ENERGY: 1286500 6361.4493 12214.4732 4929.5207 221.2815 -113598.6350 1306.6040 1.9790 0.0000 34951.6135 -53611.7138 306.2243 -88563.3272 -53424.5155 307.3134 -12070.3955 41.6109 454297.4215 -7.4944 -7.4824 SMD 1286600 -15.1438 -7.7402 -7.11256 0 0 -130.427 PRESSURE: 1286600 -11569.3 -91.9519 287.519 -91.9519 -12145.6 -365.7 288.792 -374.026 -13747.6 GPRESSURE: 1286600 1074.31 -307.322 142.158 -154.117 530.971 -218.066 28.5947 -171.637 -1553.04 PRESSAVG: 1286600 779.713 -75.9115 0.34459 -75.9115 593.206 -179.847 2.72691 -189.12 -1372.34 GPRESSAVG: 1286600 783.006 -77.7067 -10.1418 -76.2946 595.129 -171.258 8.21515 -191.249 -1371.56 ENERGY: 1286600 6438.6450 12104.5346 4997.6172 241.0247 -113575.2976 1165.9884 1.4146 0.0000 35025.4507 -53600.6223 306.8712 -88626.0730 -53418.7665 307.0327 -12487.5106 17.4116 453460.2147 0.1919 2.1915 SMD 1286700 -15.3956 -7.76779 -7.13416 0 0 -123.269 PRESSURE: 1286700 -11871.4 31.8783 -12.3382 31.8783 -12032.3 -213.843 -11.01 -219.919 -13291.9 GPRESSURE: 1286700 384.163 -89.0614 -38.2296 62.2701 394.663 -89.0524 -38.2179 -217.775 -1283.59 PRESSAVG: 1286700 742.779 10.626 -133.707 10.626 699.748 -232.293 -133.387 -239.375 -1366.7 GPRESSAVG: 1286700 726.457 12.0792 -136.636 25.4621 699.056 -248.106 -130.75 -234.145 -1362.03 ENERGY: 1286700 6329.7604 12137.4472 4962.5707 248.8385 -113507.2723 1245.2795 1.1877 0.0000 35065.0415 -53517.1469 307.2181 -88582.1883 -53330.9699 307.9194 -12398.5486 -168.2539 453994.3426 25.2749 21.1615 SMD 1286800 -15.3197 -7.52528 -7.27924 0 0 -73.2182 PRESSURE: 1286800 -11700.9 -144.386 -94.7845 -144.386 -10939.4 -232.397 -93.2946 -241.952 -13236 GPRESSURE: 1286800 578.136 -123.18 -200.47 18.4352 1252.82 7.15347 -177.948 -72.4151 -987.119 PRESSAVG: 1286800 697.496 -58.9275 83.4371 -58.9275 609.687 -146.537 86.425 -152.724 -1381.22 GPRESSAVG: 1286800 697.012 -52.356 100.442 -71.2161 608.616 -139.076 75.4993 -152.862 -1382.75 ENERGY: 1286800 6335.0442 12347.5642 4953.5644 251.1999 -113549.3553 1287.6765 2.1152 0.0000 34811.3915 -53560.7993 304.9958 -88372.1908 -53384.9034 308.0601 -11958.7626 281.2803 453714.4728 -24.6788 -25.7076 SMD 1286900 -15.2829 -7.49238 -6.93994 0 0 -191.436 PRESSURE: 1286900 -11580.8 79.4127 264.44 79.4127 -11453.7 -71.9557 266.698 -88.0424 -13796.3 GPRESSURE: 1286900 892.39 76.1448 70.8546 220.386 618.792 135.009 170.484 -62.1693 -1282.99 PRESSAVG: 1286900 649.915 -3.08354 78.4302 -3.08354 607.253 2.97446 79.3802 -10.8378 -1245.35 GPRESSAVG: 1286900 655.09 0.667292 77.7481 2.26811 606.206 -4.63682 89.0777 -12.6038 -1242.41 ENERGY: 1286900 6382.0677 12172.2409 4956.5738 241.9469 -113957.7767 1377.6972 1.0085 0.0000 35238.2428 -53587.9989 308.7356 -88826.2417 -53404.9858 308.2181 -12276.9249 76.0626 452621.3239 3.9397 6.2965 SMD 1287000 -15.1411 -7.87341 -6.87129 0 0 -215.63 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1287000 -11742.5 96.844 -37.6114 96.844 -11616.9 -64.4598 -27.3771 -87.8658 -14320.2 GPRESSURE: 1287000 313.62 -44.8439 6.29726 68.7935 471.22 -119.4 -104.131 -151.411 -1918.35 PRESSAVG: 1287000 724.651 18.9575 49.2775 18.9575 765.937 -98.9311 56.506 -121.118 -1366.44 GPRESSAVG: 1287000 727.41 6.57518 56.7976 11.9908 764.804 -94.2969 39.9706 -123.627 -1371.24 TIMING: 1287000 CPU: 639.437, 0.0228036/step Wall: 639.437, 0.0228036/step, 37.8287 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1287000 6319.8987 12279.1900 4973.2274 251.1203 -113336.7817 1046.7815 1.9226 0.0000 34910.0976 -53554.5436 305.8606 -88464.6412 -53369.4530 308.2552 -12559.8389 -377.8370 454722.4044 41.3809 40.3260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1287000 WRITING COORDINATES TO DCD FILE AT STEP 1287000 WRITING COORDINATES TO RESTART FILE AT STEP 1287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1287000 FINISHED WRITING RESTART VELOCITIES SMD 1287100 -14.876 -8.09467 -7.13334 0 0 -124.943 PRESSURE: 1287100 -11400.6 204.36 54.8275 204.36 -11330.4 -148.619 63.5012 -168.83 -13400.3 GPRESSURE: 1287100 772.222 174.717 17.389 120.943 685.63 -140.872 162.907 -248.763 -1017.02 PRESSAVG: 1287100 645.194 49.7012 125.994 49.7012 640.319 -5.05678 134.864 -25.9197 -1260.48 GPRESSAVG: 1287100 636.851 56.5036 123.595 49.2059 645.986 -1.97716 145.302 -31.1124 -1258.64 ENERGY: 1287100 6393.1394 12198.6699 4929.8477 261.1933 -113725.2519 1400.2126 2.0429 0.0000 35026.0825 -53514.0636 306.8768 -88540.1461 -53331.2529 307.8729 -12043.7843 146.9432 454796.0056 8.3432 8.0651 SMD 1287200 -14.7832 -7.79049 -7.40939 0 0 -29.3919 PRESSURE: 1287200 -10412.8 361.41 -5.47496 361.41 -11788.6 -17.7614 6.27087 -32.2276 -13681.9 GPRESSURE: 1287200 1247.79 188.958 -56.9258 217.35 549.426 -56.5894 -159.23 -285.589 -1441.81 PRESSAVG: 1287200 764.263 87.0792 120.446 87.0792 792.928 -103.069 127.99 -120.166 -1453.15 GPRESSAVG: 1287200 772.996 88.943 104.519 82.4259 789.968 -102.515 135.312 -115.183 -1449.65 ENERGY: 1287200 6313.0410 12320.3859 4941.7249 248.9223 -113630.1619 1179.8414 2.5203 0.0000 35068.7099 -53555.0161 307.2502 -88623.7260 -53360.8621 307.4920 -11961.1173 118.4711 453857.1003 34.6819 37.7702 LDB: ============= START OF LOAD BALANCING ============== 651.714 LDB: ============== END OF LOAD BALANCING =============== 651.715 SMD 1287300 -15.7357 -7.52224 -7.48899 0 0 -2.0884 PRESSURE: 1287300 -11220 257.207 40.4508 257.207 -11571.6 142.234 52.2765 122.207 -14169 GPRESSURE: 1287300 670.089 49.8695 340.463 -15.9863 461.194 127.111 119.081 204.949 -2037.95 PRESSAVG: 1287300 880.663 40.8373 142.207 40.8373 624.373 -50.4304 151.962 -65.6924 -1534.01 GPRESSAVG: 1287300 882.469 35.0804 152.612 55.0262 620.737 -52.2904 146.705 -62.7367 -1536.76 ENERGY: 1287300 6428.2693 12309.2416 4990.4097 259.1003 -113316.8431 975.4802 2.6361 0.0000 34878.2600 -53473.4460 305.5816 -88351.7060 -53287.4483 307.9073 -12320.2257 -302.2228 455560.0728 -9.6591 -11.1863 LDB: ============= START OF LOAD BALANCING ============== 654.03 LDB: TIME 654.031 LOAD: AVG 1.50164 MAX 1.57599 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22312 LDB: TIME 654.031 LOAD: AVG 1.50164 MAX 1.57599 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22312 LDB: ============== END OF LOAD BALANCING =============== 654.033 SMD 1287400 -16.1457 -7.81071 -7.44851 0 0 -16.4995 PRESSURE: 1287400 -11485.1 201.352 28.8095 201.352 -12301 -23.3681 43.3502 -45.3484 -13822.3 GPRESSURE: 1287400 851.922 1.85728 221.264 142.975 772.739 77.902 178.519 -154.914 -1420.02 PRESSAVG: 1287400 828.453 84.1005 99.6304 84.1005 644.961 -48.0746 112.948 -70.4933 -1490.82 GPRESSAVG: 1287400 834.96 93.6577 82.2028 77.4226 659.627 -43.5404 117.673 -70.2611 -1497.06 ENERGY: 1287400 6381.8563 12163.8918 4921.3280 220.5493 -113666.1083 1212.6784 2.3878 0.0000 35316.3879 -53447.0290 309.4202 -88763.4168 -53253.3573 308.0771 -12536.1262 68.2137 454808.9697 -5.8013 -0.8244 SMD 1287500 -15.9573 -7.76988 -7.07304 0 0 -147.28 PRESSURE: 1287500 -11870.9 275.094 -113.379 275.094 -11925.9 -340.692 -103.28 -343.784 -13484.1 GPRESSURE: 1287500 782.814 61.234 -10.2658 117.285 632.804 -84.1906 103.247 -98.4965 -1314.85 PRESSAVG: 1287500 752.005 -41.9968 79.4266 -41.9968 639.543 16.1755 91.2741 6.03261 -1313.99 GPRESSAVG: 1287500 744.949 -40.171 103.35 -35.0387 628.702 8.50386 81.0582 6.75293 -1308.14 ENERGY: 1287500 6311.4625 12263.1904 4984.0879 231.5687 -113990.6877 1400.0681 1.7101 0.0000 35281.4368 -53517.1633 309.1140 -88798.6000 -53323.4694 308.2413 -12426.9636 33.5890 454085.5447 25.8539 21.8361 SMD 1287600 -15.2423 -7.96515 -7.02856 0 0 -163.082 PRESSURE: 1287600 -10917.9 -172.718 19.9035 -172.718 -11438.1 -395.31 38.6663 -403.676 -13666.4 GPRESSURE: 1287600 1252.41 -119.263 -13.2476 -107.624 928.454 -202.034 54.014 -87.195 -1362.83 PRESSAVG: 1287600 714.338 78.256 50.9425 78.256 679.07 -149.167 64.8765 -154.383 -1411.89 GPRESSAVG: 1287600 708.175 74.4541 34.7078 74.8983 677.778 -138.835 70.2562 -155.124 -1416.64 ENERGY: 1287600 6270.4547 12136.9315 4928.5140 249.0377 -113672.9464 1352.9077 3.0592 0.0000 35201.7863 -53530.2553 308.4162 -88732.0417 -53346.9107 307.7299 -12007.4456 272.6804 454831.4205 -6.1601 -10.2277 SMD 1287700 -14.5298 -8.19658 -7.53579 0 -0 12.7811 PRESSURE: 1287700 -11610 -115.447 -186.881 -115.447 -11236.6 118.994 -174.415 99.2468 -13452.8 GPRESSURE: 1287700 728.317 59.4925 -46.9405 -122.888 917.267 273.889 13.3291 230.744 -1127.39 PRESSAVG: 1287700 681.303 -8.31505 108.195 -8.31505 748.527 -60.2797 125.747 -72.8765 -1453.68 GPRESSAVG: 1287700 684.966 -11.3075 118.815 -11.1342 748.677 -68.0919 118.342 -66.3234 -1446.01 ENERGY: 1287700 6293.5349 12177.2566 4929.6810 264.1829 -113592.4819 1406.1340 2.5799 0.0000 34937.1017 -53582.0110 306.0972 -88519.1127 -53396.5926 308.2381 -12099.8038 172.7302 455213.2894 -7.9496 -4.1221 SMD 1287800 -14.6696 -7.71903 -7.43056 0 0 -24.1238 PRESSURE: 1287800 -11530 -101.923 285.533 -101.923 -10904.3 -302.304 298.416 -329.652 -13486.9 GPRESSURE: 1287800 634.742 80.8799 508.35 7.514 1070.23 -179.949 554.186 -234.434 -1483.05 PRESSAVG: 1287800 631.19 30.0255 118.099 30.0255 718.373 -66.5392 130.815 -88.8676 -1334.28 GPRESSAVG: 1287800 631.854 44.9143 109.687 23.8696 710.412 -68.7109 123.853 -89.6049 -1338.9 ENERGY: 1287800 6395.9864 12126.1494 4961.3852 243.9976 -113633.3874 1410.1967 2.8089 0.0000 34981.6507 -53511.2125 306.4875 -88492.8632 -53329.3759 307.2698 -11973.7571 73.9733 455473.2036 5.0937 1.1228 SMD 1287900 -15.3384 -7.74814 -7.06371 0 0 -151.911 PRESSURE: 1287900 -11442.9 -15.6419 -266.251 -15.6419 -11558.5 -189.475 -247.387 -222.616 -13191 GPRESSURE: 1287900 852.782 47.3347 51.4667 165.715 506.467 -202.131 -123.245 -237.248 -1356.38 PRESSAVG: 1287900 642.937 -52.6071 117.316 -52.6071 771.534 -63.2589 133.642 -96.191 -1373.92 GPRESSAVG: 1287900 648.767 -60.3759 120.887 -36.5323 766.771 -64.4095 135.79 -103.362 -1376.37 ENERGY: 1287900 6333.4200 12197.5539 4915.6226 241.3435 -113375.6665 1117.6771 3.2968 0.0000 35029.9541 -53536.7984 306.9107 -88566.7525 -53346.5304 306.8979 -12064.1441 0.9576 456122.6005 13.5177 13.0545 SMD 1288000 -15.3425 -7.71884 -7.31313 0 0 -65.6135 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1288000 -11794.1 89.4739 75.8708 89.4739 -11572.4 -54.3928 88.402 -76.0722 -12909.6 GPRESSURE: 1288000 687.124 123.779 136.246 94.906 652.884 153.382 168.962 -1.65219 -1062.88 PRESSAVG: 1288000 630.987 -33.6609 89.0945 -33.6609 653.691 -37.8567 104.116 -65.1186 -1275.76 GPRESSAVG: 1288000 633.547 -42.5348 84.7865 -43.1427 663.038 -27.0243 110.002 -64.8996 -1278.33 TIMING: 1288000 CPU: 662.459, 0.0230217/step Wall: 662.459, 0.0230217/step, 38.184 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1288000 6381.4078 12132.5807 5005.7138 236.6017 -113683.3030 1376.1244 2.4547 0.0000 35021.3619 -53527.0581 306.8354 -88548.4200 -53345.4695 306.8554 -12092.0212 92.3743 455921.1566 2.9716 6.0857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1288000 WRITING COORDINATES TO DCD FILE AT STEP 1288000 WRITING COORDINATES TO RESTART FILE AT STEP 1288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1288000 FINISHED WRITING RESTART VELOCITIES SMD 1288100 -15.0392 -8.06137 -7.54944 0 -0 16.1316 PRESSURE: 1288100 -12090.1 11.33 5.66588 11.33 -11272.8 -63.8492 17.7519 -73.3999 -13695.5 GPRESSURE: 1288100 424.51 -91.3625 -30.7485 52.2366 630.77 77.3747 -72.0274 40.7328 -1429.08 PRESSAVG: 1288100 620.671 -17.4663 42.6704 -17.4663 730.324 36.1208 55.8703 20.0455 -1360.93 GPRESSAVG: 1288100 608.33 -16.5046 42.3367 -16.9693 733.198 21.8562 59.8381 19.1273 -1352.17 ENERGY: 1288100 6345.8058 12135.1233 4957.1699 231.5540 -113560.7714 1268.1427 1.5415 0.0000 35054.8693 -53566.5647 307.1290 -88621.4341 -53381.5719 306.8756 -12352.8170 -124.5985 456326.0983 -3.3101 -3.5487 SMD 1288200 -14.5331 -7.76636 -7.57755 0 -0 25.5516 PRESSURE: 1288200 -12331 55.5001 344.919 55.5001 -11799.9 -267.603 352.113 -284.344 -13869.3 GPRESSURE: 1288200 365.614 147.241 329.628 207.842 441.126 -130.991 432.962 -199.559 -1560.81 PRESSAVG: 1288200 527.791 5.48596 77.2284 5.48596 756.549 -28.8489 86.6683 -39.616 -1300.95 GPRESSAVG: 1288200 529.552 6.36503 81.8482 -1.44425 750.601 -21.2134 88.8481 -40.7429 -1294.26 ENERGY: 1288200 6366.6090 12299.8323 4992.6529 249.4917 -113485.6623 1321.4045 1.7892 0.0000 34686.8663 -53567.0164 303.9047 -88253.8826 -53373.3246 306.8493 -12666.7155 -251.3573 457142.9931 -5.5368 -4.7010 SMD 1288300 -14.7876 -7.56867 -7.13003 0 0 -130.264 PRESSURE: 1288300 -11755.6 -0.534375 -114.974 -0.534375 -11929.2 10.8666 -114.643 -9.60019 -13707.8 GPRESSURE: 1288300 609.669 63.3625 -108.363 -97.5532 431.731 -237.598 26.8952 -175.579 -1399.45 PRESSAVG: 1288300 644.39 -39.6414 -9.68741 -39.6414 683.666 -56.271 -5.66558 -74.8055 -1360.51 GPRESSAVG: 1288300 645.358 -43.242 -9.4087 -28.3818 691.79 -50.8037 -10.7677 -75.8959 -1370.7 ENERGY: 1288300 6439.0681 12204.4601 4940.4101 256.9850 -113399.0457 1001.0130 1.6456 0.0000 35069.6884 -53485.7754 307.2588 -88555.4638 -53302.6030 307.0799 -12464.1997 -119.3492 456908.3139 -10.8173 -11.1832 SMD 1288400 -14.9081 -8.24144 -6.84026 0 0 -231.275 PRESSURE: 1288400 -10937.9 117.096 208.041 117.096 -10875 247.877 202.106 219.832 -13097.6 GPRESSURE: 1288400 1129.4 113.151 205.071 65.316 1258.78 263.417 138.806 -11.5152 -873.543 PRESSAVG: 1288400 676.691 24.9362 -48.4076 24.9362 714.331 11.7956 -51.5144 -12.7736 -1375.7 GPRESSAVG: 1288400 672.593 19.2722 -42.0501 16.3675 706.994 8.15295 -51.7799 -12.0383 -1382.93 ENERGY: 1288400 6317.6741 12171.3416 4988.6578 227.4895 -113528.1851 1358.1026 3.2808 0.0000 34955.7432 -53505.8955 306.2605 -88461.6386 -53323.0501 307.1892 -11636.8565 504.8803 455853.1787 5.1071 -1.1143 SMD 1288500 -14.7534 -8.31404 -7.21759 0 0 -100.54 PRESSURE: 1288500 -11584.9 277.545 -90.0036 277.545 -11460.1 72.7102 -91.2838 54.6212 -13596.4 GPRESSURE: 1288500 453.801 136.233 125.848 121.851 826.126 -12.0415 115.042 55.6479 -1696.99 PRESSAVG: 1288500 598.301 -14.7603 24.8422 -14.7603 697.9 -69.1686 21.0158 -93.4289 -1288.56 GPRESSAVG: 1288500 604.187 -18.3346 19.1068 -7.42098 696.41 -81.8755 31.1087 -85.3066 -1280.5 ENERGY: 1288500 6326.0610 12141.3795 4987.3102 234.2364 -113319.1097 1105.4819 2.1013 0.0000 35024.9048 -53497.6346 306.8664 -88522.5394 -53317.9192 306.7685 -12213.7916 -139.0215 457031.1856 2.5468 6.6990 SMD 1288600 -14.6219 -7.65509 -7.94431 0 -0 151.571 PRESSURE: 1288600 -11633.8 76.2157 -292.242 76.2157 -11605.4 107.251 -288.083 91.8107 -13796.4 GPRESSURE: 1288600 359.311 20.7333 -101.272 87.4954 520.924 -41.4509 -136.777 69.7551 -1848.06 PRESSAVG: 1288600 649.907 -3.09611 -49.3645 -3.09611 662.103 12.8058 -46.1283 -2.70405 -1344.87 GPRESSAVG: 1288600 647.257 2.59562 -36.9199 -0.250619 666.074 23.0901 -51.5092 -3.31121 -1347.12 ENERGY: 1288600 6445.2411 12123.6802 4940.7672 255.5275 -113673.7286 1266.5091 1.1870 0.0000 35190.9730 -53449.8437 308.3214 -88640.8166 -53259.6933 307.6515 -12345.2453 -322.6078 457320.6256 -10.9530 -11.2633 SMD 1288700 -14.4149 -7.62426 -7.34825 0 0 -55.8426 PRESSURE: 1288700 -11230.9 -161.77 497.591 -161.77 -10999 -207.915 508.327 -226.311 -12450.7 GPRESSURE: 1288700 1152.01 -138.823 410.117 -154.959 1132.18 -142.01 409.819 -223.609 -479.604 PRESSAVG: 1288700 575.151 1.47071 51.6953 1.47071 725.793 11.4178 59.23 -8.14017 -1340.88 GPRESSAVG: 1288700 587.716 2.96911 39.5007 0.600347 722.703 11.3035 58.7239 -18.813 -1347.88 ENERGY: 1288700 6432.6864 12132.0129 4962.1842 251.3770 -114068.3401 1635.4781 1.4737 0.0000 35240.8732 -53412.2546 308.7586 -88653.1278 -53230.6935 307.4212 -11560.1889 601.5282 456348.1358 -13.3111 -12.4883 SMD 1288800 -14.5293 -7.78924 -7.00706 0 0 -174.718 PRESSURE: 1288800 -11513.3 -43.0022 -159.489 -43.0022 -11843.5 -733.101 -149.675 -740.923 -13219.6 GPRESSURE: 1288800 533.812 64.6809 -265.478 -163.955 451.922 -527.031 -357.548 -232.071 -1180.99 PRESSAVG: 1288800 572.91 110.995 86.0258 110.995 678.707 -10.6777 94.8246 -23.0349 -1235.1 GPRESSAVG: 1288800 560.155 116.028 78.8037 103.414 688.065 -9.52207 86.6183 -19.8786 -1232.45 ENERGY: 1288800 6310.8591 12142.0952 4985.7235 256.1565 -113558.8850 1303.8684 0.8440 0.0000 35194.5041 -53364.8341 308.3524 -88559.3382 -53173.8171 308.0332 -12192.1576 -65.0863 457117.2485 5.5061 5.2574 SMD 1288900 -14.8433 -7.9495 -7.54683 0 -0 12.4466 PRESSURE: 1288900 -11578.6 104.969 95.8029 104.969 -11160.5 -309.967 98.1847 -320.521 -13328.9 GPRESSURE: 1288900 522.026 247.594 -68.2229 225.295 853.153 -106.151 250.101 -228.502 -1324.44 PRESSAVG: 1288900 596.7 41.9103 53.4086 41.9103 747.356 19.6643 59.6816 12.2785 -1303.56 GPRESSAVG: 1288900 598.956 47.4083 62.7119 51.5127 744.391 26.2055 55.7847 14.3899 -1296.4 ENERGY: 1288900 6372.2034 12303.1375 5004.5493 234.9897 -113810.2834 1429.0087 2.3717 0.0000 35055.4039 -53408.6191 307.1336 -88464.0230 -53220.7467 308.0898 -12022.6956 16.9132 456571.4593 13.4991 15.6503 SMD 1289000 -15.3664 -7.61817 -7.58532 0 -0 25.4721 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1289000 -11547.3 190.65 -219.123 190.65 -11147.5 -413.526 -216.866 -425.679 -12726 GPRESSURE: 1289000 811.522 111.988 -16.2327 321.49 985.312 -307.715 145.602 -290.763 -824.907 PRESSAVG: 1289000 465.725 62.8947 90.1079 62.8947 685.332 38.4266 89.9391 27.2936 -1181.68 GPRESSAVG: 1289000 469.486 65.2002 83.7243 62.142 684.93 39.0391 102.9 25.5558 -1187.41 TIMING: 1289000 CPU: 685.399, 0.0229401/step Wall: 685.399, 0.0229401/step, 38.0423 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1289000 6299.2098 12162.3674 5000.2838 258.2691 -113648.1383 1513.9106 2.6322 0.0000 35003.8656 -53407.5998 306.6821 -88411.4654 -53221.0495 307.9197 -11806.9064 323.9759 456954.2646 -10.2064 -10.9979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1289000 WRITING COORDINATES TO DCD FILE AT STEP 1289000 WRITING COORDINATES TO RESTART FILE AT STEP 1289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1289000 FINISHED WRITING RESTART VELOCITIES SMD 1289100 -15.9828 -7.87285 -7.04504 0 0 -162.566 PRESSURE: 1289100 -11517.1 -189.468 687.682 -189.468 -11290.9 -62.772 698.239 -67.8681 -13516.3 GPRESSURE: 1289100 659.289 1.92602 495.878 -136.215 715.015 -69.9597 522.218 56.661 -1382.2 PRESSAVG: 1289100 587.899 61.7336 164.998 61.7336 761.476 -94.5985 171.844 -106.772 -1440.08 GPRESSAVG: 1289100 585.619 49.0554 170.591 52.548 763.136 -103.456 154.886 -112.816 -1434.02 ENERGY: 1289100 6332.1102 12175.9483 4962.3077 248.1898 -113248.2593 1195.8082 3.4501 0.0000 35035.7507 -53294.6942 306.9615 -88330.4449 -53107.9034 307.2760 -12108.0735 -2.6317 457206.4093 -30.2360 -28.4210 SMD 1289200 -15.9208 -8.74879 -7.43422 0 0 -27.7167 PRESSURE: 1289200 -11400.9 114.091 196.908 114.091 -10929.3 30.0943 210.84 22.4616 -13426 GPRESSURE: 1289200 1096.29 102.292 -42.902 107.541 1111.14 158.183 101.639 237.243 -1112.64 PRESSAVG: 1289200 586.744 8.412 130.085 8.412 691.629 6.41307 143.676 2.35667 -1239.77 GPRESSAVG: 1289200 592.907 16.8599 113.291 8.82696 689.403 12.1904 159.164 6.2357 -1235.83 ENERGY: 1289200 6476.1163 12200.7871 4975.2639 240.0595 -113617.6567 1389.5023 2.5569 0.0000 35173.2015 -53160.1692 308.1657 -88333.3707 -52980.7259 308.4975 -11918.7116 364.9312 456510.9911 12.8678 15.4922 SMD 1289300 -16.1558 -9.26573 -7.18959 0 0 -113.047 PRESSURE: 1289300 -11865.4 213.575 248.892 213.575 -11801.7 308.073 267.182 301.676 -13913.3 GPRESSURE: 1289300 605.165 178.636 196.502 327.349 548.157 196.055 132.382 225.035 -1506 PRESSAVG: 1289300 763.059 9.44676 123.833 9.44676 764.322 99.4985 138.905 86.0566 -1485.08 GPRESSAVG: 1289300 756.991 10.5303 130.116 12.4257 760.632 85.5383 132.65 95.1021 -1493.78 ENERGY: 1289300 6392.7793 12138.4775 4953.3949 261.1869 -113343.7446 1181.3995 1.5764 0.0000 35343.0496 -53071.8806 309.6538 -88414.9301 -52887.7961 308.9357 -12526.7715 -117.5600 456799.7502 14.1001 7.9474 SMD 1289400 -16.2664 -9.35898 -7.47649 0 0 -13.7245 PRESSURE: 1289400 -12186 60.4658 167.151 60.4658 -11976.8 128.356 178.368 117.338 -14008.1 GPRESSURE: 1289400 222.356 6.44575 -20.3164 -126.669 354.758 -14.1689 42.7148 81.9077 -1778.23 PRESSAVG: 1289400 682.004 60.6295 120.672 60.6295 728.523 17.0904 134.653 8.94808 -1413.89 GPRESSAVG: 1289400 679.003 48.4043 128.139 54.9518 728.687 18.5533 145.831 -7.68079 -1413.67 ENERGY: 1289400 6502.9796 12149.6265 4998.1556 231.9391 -113137.0025 1033.7734 1.0136 0.0000 35140.3335 -53079.1813 307.8777 -88219.5148 -52891.0475 308.5960 -12723.6542 -400.3707 457322.8662 -1.1202 -1.9922 SMD 1289500 -15.8891 -8.97675 -7.46196 0 0 -19.121 PRESSURE: 1289500 -11367.9 -300.07 514.647 -300.07 -10602.4 -293.341 517.757 -303.046 -13223.3 GPRESSURE: 1289500 1273.12 -245.354 334.193 -113.636 1425.47 -22.9254 364.972 -169.174 -1013.92 PRESSAVG: 1289500 742.676 9.41589 59.9442 9.41589 799.878 -3.39064 67.596 -12.3488 -1401.99 GPRESSAVG: 1289500 742.611 17.4848 63.9928 15.4403 801.63 1.87829 57.9246 -4.00738 -1402.52 ENERGY: 1289500 6428.9622 12113.6528 4962.0127 235.9376 -113427.2005 1412.5189 0.3144 0.0000 35105.8124 -53167.9895 307.5753 -88273.8019 -52983.7354 308.3278 -11731.2028 561.5546 455024.3017 46.8540 47.2392 SMD 1289600 -15.133 -8.85359 -7.18291 0 0 -116.407 PRESSURE: 1289600 -11836.1 -72.4808 101.423 -72.4808 -11498.1 -165.439 115.053 -177.063 -14319.1 GPRESSURE: 1289600 434.337 -125.457 40.2292 -74.4502 414.585 -135.355 -77.0986 -223.416 -1956.92 PRESSAVG: 1289600 671.545 -66.4896 122.788 -66.4896 761.291 2.591 133.739 -10.4492 -1502.16 GPRESSAVG: 1289600 671.59 -67.5531 129.467 -68.3872 753.488 8.8303 132.397 -5.15328 -1503.5 ENERGY: 1289600 6456.2604 12349.3522 4883.8522 237.3428 -113265.2567 1041.9917 0.7656 0.0000 35140.4719 -53155.2200 307.8790 -88295.6919 -52967.6031 308.4773 -12551.0873 -369.3321 456792.4829 -23.1095 -26.1400 SMD 1289700 -14.8052 -8.47364 -7.12737 0 0 -136.051 PRESSURE: 1289700 -11025.5 9.86562 211.298 9.86562 -11118.2 35.7079 220.371 16.5552 -13911.7 GPRESSURE: 1289700 1053.9 17.6023 221.868 -80.8026 1012.9 196.125 195.78 -18.5804 -1592.4 PRESSAVG: 1289700 777.053 66.8931 119.002 66.8931 776.018 -25.9431 131.783 -42.9702 -1406.36 GPRESSAVG: 1289700 777.926 75.7559 101.674 57.7249 784.867 -26.0569 137.944 -45.6069 -1401.84 ENERGY: 1289700 6527.7721 12161.7361 4905.2636 246.7469 -113457.0661 1332.2134 1.1884 0.0000 35142.4565 -53139.6890 307.8963 -88282.1456 -52961.8200 308.7346 -12018.4286 158.1310 455410.4779 48.9045 53.6502 SMD 1289800 -14.5182 -8.2782 -7.28712 0 0 -80.9013 PRESSURE: 1289800 -12042.3 -1.58528 91.9095 -1.58528 -12006.4 -294.705 109.232 -316.631 -14049.8 GPRESSURE: 1289800 17.5748 24.9586 82.3729 40.1356 118.901 -134.93 149.797 -132.866 -2123.05 PRESSAVG: 1289800 724.607 92.287 167.728 92.287 712.054 -70.5744 183.04 -90.2799 -1420.91 GPRESSAVG: 1289800 718.616 84.102 168.816 107.67 713.328 -73.5185 178.293 -99.0018 -1424.3 ENERGY: 1289800 6564.6810 12204.6026 4957.0530 233.9661 -113101.8635 1006.4382 2.1381 0.0000 35034.1919 -53098.7924 306.9478 -88132.9844 -52916.4077 309.2186 -12699.4689 -662.1905 457216.4173 5.2499 2.5478 SMD 1289900 -14.6589 -8.55322 -7.34035 0 0 -62.7572 PRESSURE: 1289900 -11328 139.411 289.874 139.411 -11208.2 -14.2455 300.696 -28.4714 -13577.4 GPRESSURE: 1289900 1193.19 192.53 179.66 -54.6927 1079.07 176.786 187.369 -42.7976 -1216.07 PRESSAVG: 1289900 764.153 60.0284 211.829 60.0284 646.083 -5.27911 224.347 -21.8806 -1470.17 GPRESSAVG: 1289900 766.642 48.9851 222.648 60.2567 640.914 2.51251 221.742 -20.2448 -1459.91 ENERGY: 1289900 6414.6129 12240.2073 4959.8475 251.1922 -113338.2255 1152.5914 1.5409 0.0000 35273.2183 -53045.0150 309.0420 -88318.2333 -52857.8360 308.8454 -12037.8581 352.0624 455052.8107 -19.9795 -17.4523 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1290000 -15.0941 -8.56536 -7.52666 0 -0 1.61986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1290000 -11470.4 109.555 238.204 109.555 -11561.9 -201.695 248.135 -202.022 -13640.7 GPRESSURE: 1290000 925.46 -19.8575 110.878 123.479 803.95 -67.8796 115.87 1.23878 -1647.18 PRESSAVG: 1290000 774.843 1.14539 154.056 1.14539 720.793 -44.4302 163.103 -50.9862 -1508.87 GPRESSAVG: 1290000 776.708 -1.84696 146.723 -4.80671 722.638 -47.7031 171.726 -35.4088 -1514.74 TIMING: 1290000 CPU: 708.374, 0.0229754/step Wall: 708.374, 0.0229754/step, 38.0945 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290000 6411.3904 12347.9681 4990.4635 252.4399 -113368.5404 1286.4807 0.7993 0.0000 35144.0196 -52934.9790 307.9100 -88078.9985 -52748.2614 309.5789 -12224.3459 27.4090 454995.2333 -4.4107 -5.1298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1290000 WRITING COORDINATES TO DCD FILE AT STEP 1290000 WRITING COORDINATES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART VELOCITIES SMD 1290100 -15.89 -8.16436 -7.57792 0 -0 19.0801 PRESSURE: 1290100 -11269.9 109.314 109.471 109.314 -11922.5 -137.915 122.687 -151.293 -13051.3 GPRESSURE: 1290100 815.062 52.5352 21.1458 181.381 419.665 -103.486 38.1051 -219.262 -1088.85 PRESSAVG: 1290100 747.404 18.212 268.509 18.212 665.929 -44.6709 279.984 -52.2923 -1329.94 GPRESSAVG: 1290100 738.676 28.8501 277.412 10.3255 667.153 -45.5626 269.488 -67.643 -1331.81 ENERGY: 1290100 6422.1321 12229.9849 4945.7522 237.0974 -113536.4960 1361.6787 1.2471 0.0000 35314.2204 -53024.3832 309.4012 -88338.6037 -52844.4924 309.5655 -12081.2355 48.6242 456440.9827 27.7981 24.6725 SMD 1290200 -15.3274 -8.02862 -7.56307 0 -0 13.5731 PRESSURE: 1290200 -11338.8 44.5212 26.7961 44.5212 -11831 -37.1162 44.0942 -54.5181 -13590.5 GPRESSURE: 1290200 782.417 51.5425 125.106 26.4691 451.92 -82.2317 72.8478 -105.401 -1292.43 PRESSAVG: 1290200 818.094 62.3402 62.3743 62.3402 637.292 -85.6605 77.3293 -102.225 -1339.72 GPRESSAVG: 1290200 822.468 66.3787 60.4686 64.3218 644.796 -91.686 87.9511 -88.9153 -1338.2 ENERGY: 1290200 6378.3807 12325.0043 4938.3736 235.6733 -113729.4872 1589.8565 1.6392 0.0000 35266.1807 -52994.3789 308.9803 -88260.5596 -52812.0869 309.6810 -12253.4458 -19.3639 455363.5761 38.5551 43.0201 SMD 1290300 -15.1069 -7.68137 -7.32431 0 0 -69.7203 PRESSURE: 1290300 -11528.8 229.583 295.834 229.583 -11505 -143.835 321.202 -167.932 -13471.9 GPRESSURE: 1290300 678.186 260.484 175.144 197.323 802.903 -51.4961 450.305 -235.496 -1314.83 PRESSAVG: 1290300 591.676 104.058 160.937 104.058 641.362 -57.509 181.509 -79.7302 -1254.66 GPRESSAVG: 1290300 598.711 91.4138 162.217 115.727 642.712 -49.7627 178.646 -86.3561 -1262.04 ENERGY: 1290300 6422.6517 12352.1309 5005.7867 267.7204 -113630.2857 1399.3883 3.4726 0.0000 35112.8673 -53066.2678 307.6371 -88179.1351 -52893.0334 309.7484 -12168.5860 55.4187 455991.6909 -7.2074 -6.8711 SMD 1290400 -15.5066 -7.34784 -6.96638 0 0 -194.409 PRESSURE: 1290400 -11623.9 49.091 137.026 49.091 -12098.4 -155.39 163.009 -182.735 -13357.1 GPRESSURE: 1290400 442.679 -182.551 78.1194 18.6335 462.859 -120.603 150.051 -279.637 -1408.9 PRESSAVG: 1290400 743.897 79.0983 181.012 79.0983 697.579 -50.2179 207.019 -77.3388 -1399.9 GPRESSAVG: 1290400 744.008 77.365 180.88 78.1598 691.446 -51.6536 200.131 -73.4413 -1402.17 ENERGY: 1290400 6414.3205 12338.3745 4937.6156 238.4745 -113532.5412 1343.2583 2.9826 0.0000 35148.9297 -53108.5856 307.9531 -88257.5153 -52925.4764 308.7797 -12359.7855 -167.7874 456587.7127 13.8583 11.0958 SMD 1290500 -15.2529 -7.58518 -7.14615 0 0 -132.305 PRESSURE: 1290500 -11174.3 366.726 -3.9914 366.726 -11186.4 -109.662 7.48164 -118.852 -13349.1 GPRESSURE: 1290500 997.116 268.561 49.5801 194.362 849.169 37.772 -36.2916 -117.898 -1010.67 PRESSAVG: 1290500 690.231 184.533 36.8812 184.533 781.093 -235.661 57.222 -253.571 -1425.32 GPRESSAVG: 1290500 681.804 189.405 31.7451 183.684 785.723 -239.666 70.4451 -254.296 -1413.96 ENERGY: 1290500 6399.5809 12229.6182 5007.6859 252.4029 -113791.4964 1504.6269 2.1478 0.0000 35273.8556 -53121.5781 309.0476 -88395.4337 -52937.1239 308.4520 -11903.2938 278.5380 456525.1163 15.3334 17.8567 SMD 1290600 -15.2601 -7.61739 -7.31074 0 0 -75.4756 PRESSURE: 1290600 -11626.5 -82.7358 -224.601 -82.7358 -12125.8 32.2865 -211.389 24.1414 -13884.5 GPRESSURE: 1290600 493.139 -107.789 -96.6966 -133.91 286.684 49.2552 -189.025 14.1746 -1758.5 PRESSAVG: 1290600 701.788 -27.8126 119.654 -27.8126 725.036 -13.0757 131.273 -22.1705 -1383.77 GPRESSAVG: 1290600 709.655 -23.1938 128.986 -37.8475 721.717 -6.28123 121.219 -29.6441 -1383.77 ENERGY: 1290600 6384.6546 12188.2379 4991.3351 258.6348 -113193.7267 950.6203 1.1606 0.0000 35256.1591 -53162.9244 308.8925 -88419.0834 -52973.3581 308.3418 -12545.6161 -326.2269 456842.2552 14.3516 15.8685 SMD 1290700 -15.3054 -7.32281 -7.46309 0 0 -22.8978 PRESSURE: 1290700 -11435.4 567.148 -215.296 567.148 -11431 -32.2514 -202.874 -42.7289 -13198.1 GPRESSURE: 1290700 631.659 211.573 -161.179 363.28 1053.12 -20.8881 -128.335 -67.9816 -1024.01 PRESSAVG: 1290700 757.099 -84.1478 146.79 -84.1478 631.444 92.7277 158.385 83.8384 -1355.74 GPRESSAVG: 1290700 749.47 -80.9578 151.319 -79.0076 627.215 84.3228 159.873 98.7279 -1360.44 ENERGY: 1290700 6391.3333 12218.3641 5023.8947 248.5351 -113396.4446 1235.3018 2.0961 0.0000 35144.9785 -53131.9409 307.9184 -88276.9194 -52943.0477 308.0802 -12021.4989 220.2550 455964.8406 10.9329 5.4158 SMD 1290800 -14.4013 -7.4042 -7.59915 0 -0 24.0228 PRESSURE: 1290800 -11469.8 -122.46 290.661 -122.46 -11498.7 83.3456 302.049 73.8353 -13649 GPRESSURE: 1290800 445.797 -176.923 276.742 -27.917 905.708 -105.132 368.364 -103.056 -1359.59 PRESSAVG: 1290800 629.187 -38.9956 181.313 -38.9956 719.377 48.2622 192.888 39.2534 -1327.75 GPRESSAVG: 1290800 638.526 -39.414 171.662 -41.2012 729.316 53.1691 198.445 42.4806 -1322.97 ENERGY: 1290800 6454.9442 12194.2047 4930.7873 238.5079 -113659.4476 1362.8472 1.5646 0.0000 35339.3874 -53137.2044 309.6217 -88476.5918 -52949.3808 308.7407 -12205.8454 -2.6959 455516.0654 6.9389 14.9569 SMD 1290900 -14.4706 -7.39364 -7.42354 0 0 -37.33 PRESSURE: 1290900 -12091.2 162.934 -559.999 162.934 -11918.6 203.247 -553.485 203.17 -13474.4 GPRESSURE: 1290900 314.293 271.258 -91.4831 100.598 463.411 86.3863 30.8443 133.995 -1587.84 PRESSAVG: 1290900 695.874 -75.226 182.561 -75.226 776.656 82.9855 190.2 77.5109 -1535.58 GPRESSAVG: 1290900 703.124 -79.7378 184.179 -67.2687 776.97 76.1809 184.98 67.9065 -1539.4 ENERGY: 1290900 6444.6925 12250.6838 4931.0477 234.9902 -113024.5988 974.6626 1.2763 0.0000 35009.8205 -53177.4251 306.7343 -88187.2456 -52995.5677 309.2762 -12494.7361 -270.0465 456346.7399 -21.0170 -19.7683 SMD 1291000 -14.4494 -7.54904 -7.21824 0 0 -108.997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1291000 -11727.3 136.509 -84.5065 136.509 -12071.5 433.18 -92.3839 440.453 -13332.9 GPRESSURE: 1291000 811.626 68.59 -50.1559 123.262 588.839 387.569 25.5271 222.439 -1181.58 PRESSAVG: 1291000 730.693 -50.1634 121.167 -50.1634 654.735 119.621 121.017 121.547 -1407.73 GPRESSAVG: 1291000 718.911 -43.1875 115.328 -57.372 644.637 116.548 127.519 124.417 -1410.94 TIMING: 1291000 CPU: 731.217, 0.0228425/step Wall: 731.217, 0.0228425/step, 37.8678 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1291000 6278.3843 12273.7485 5009.4718 234.8825 -113293.6246 1086.2944 1.7730 0.0000 35371.4060 -53037.6641 309.9023 -88409.0702 -52846.6964 309.0393 -12377.2342 72.9620 456196.5661 -7.4336 -15.7978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1291000 WRITING COORDINATES TO DCD FILE AT STEP 1291000 WRITING COORDINATES TO RESTART FILE AT STEP 1291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1291000 FINISHED WRITING RESTART VELOCITIES SMD 1291100 -14.9681 -7.68544 -6.98559 0 0 -190.166 PRESSURE: 1291100 -12181.5 -254.679 -143.036 -254.679 -11699.6 245.246 -136.254 245.777 -14274.5 GPRESSURE: 1291100 406.451 -27.7743 -78.9528 -98.94 286.469 169.488 -21.9864 90.0231 -2048.89 PRESSAVG: 1291100 711.728 -33.7815 77.4683 -33.7815 620.7 155.773 74.9003 160.101 -1352.14 GPRESSAVG: 1291100 709.338 -34.3107 81.3515 -29.7439 628.176 173.962 72.0079 152.125 -1347.13 ENERGY: 1291100 6355.4235 12294.5953 4986.1725 242.8971 -113330.4402 1149.8961 1.5153 0.0000 35271.4316 -53028.5088 309.0263 -88299.9404 -52839.8772 309.0919 -12718.5212 -451.9909 456745.2577 -6.5717 -3.2035 SMD 1291200 -14.4934 -7.68888 -7.32535 0 0 -72.483 PRESSURE: 1291200 -11713.4 25.876 232.024 25.876 -11461.2 85.313 233.799 84.3618 -13328 GPRESSURE: 1291200 555.855 -12.5665 205.332 41.2303 575.391 -168.671 158.792 126.994 -1205.97 PRESSAVG: 1291200 742.88 -38.5325 49.2583 -38.5325 675.654 85.9948 51.6991 85.4375 -1421.97 GPRESSAVG: 1291200 745.65 -49.1958 59.1281 -32.6106 663.788 81.0444 50.165 85.7659 -1418.35 ENERGY: 1291200 6387.8370 12253.7818 5012.7763 251.1083 -113388.3055 1258.0442 1.0095 0.0000 35163.6591 -53060.0893 308.0821 -88223.7484 -52872.7032 308.7132 -12167.5206 -24.9062 456939.4564 -1.1454 -2.9693 LDB: ============= START OF LOAD BALANCING ============== 743.427 LDB: ============== END OF LOAD BALANCING =============== 743.427 SMD 1291300 -14.6112 -7.99402 -7.0797 0 0 -158.167 PRESSURE: 1291300 -11386.2 -123.089 282.808 -123.089 -11069.2 299.369 297.865 295.703 -12811.3 GPRESSURE: 1291300 1080.09 -234.122 293.871 -190.58 852.495 249.525 188.483 113.387 -1005.73 PRESSAVG: 1291300 697.569 61.2305 138.348 61.2305 752.37 67.2868 149.018 64.5164 -1375.86 GPRESSAVG: 1291300 692.811 56.5339 134.463 51.3791 759.714 56.3926 154.546 64.2746 -1381.16 ENERGY: 1291300 6376.7382 12271.0201 4990.8649 246.0145 -113307.1020 1259.4907 0.9100 0.0000 35076.7246 -53085.3389 307.3204 -88162.0636 -52888.6929 307.7871 -11755.5457 308.9501 456393.4125 24.6922 23.7878 LDB: ============= START OF LOAD BALANCING ============== 745.73 LDB: TIME 745.731 LOAD: AVG 1.49806 MAX 1.56171 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22054 LDB: TIME 745.732 LOAD: AVG 1.49806 MAX 1.56171 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22054 LDB: ============== END OF LOAD BALANCING =============== 745.733 SMD 1291400 -15.1006 -7.62389 -7.56331 0 -0 9.489 PRESSURE: 1291400 -11465.1 -284.421 280.663 -284.421 -11002.7 264.83 297.374 257.705 -13310.8 GPRESSURE: 1291400 671.224 -179.757 294.131 -139.322 1136.58 130.546 193.32 76.0408 -1249.52 PRESSAVG: 1291400 680.397 -43.4643 133.878 -43.4643 606.742 140.286 150.889 134.717 -1352.98 GPRESSAVG: 1291400 690.442 -40.0593 136.215 -44.1967 606.169 136.437 142.974 134.874 -1351.95 ENERGY: 1291400 6337.7597 12255.6421 4967.4237 244.3596 -113513.1523 1348.9716 1.0874 0.0000 35221.4496 -53136.4586 308.5884 -88357.9082 -52945.0397 308.1171 -11926.1852 186.0927 456058.8469 -21.9457 -18.4472 SMD 1291500 -15.1401 -7.51648 -7.73561 0 -0 68.9953 PRESSURE: 1291500 -10920.8 -81.7583 128.333 -81.7583 -10901 -201.718 144.047 -203.938 -14070.8 GPRESSURE: 1291500 868.893 208.645 150.68 270.577 972.864 -186.5 170.994 -183.373 -1687.29 PRESSAVG: 1291500 838.713 -130.306 113.645 -130.306 682.004 17.2049 128.518 10.9832 -1487.77 GPRESSAVG: 1291500 832.959 -122.36 109.381 -125.704 670.874 30.2559 132.96 15.9087 -1482.44 ENERGY: 1291500 6383.9396 12245.1296 4897.3326 260.9255 -113512.4419 1357.4075 1.6425 0.0000 35258.1042 -53107.9605 308.9096 -88366.0647 -52921.9837 309.2077 -11964.2186 51.4873 456202.6958 10.9814 7.1295 SMD 1291600 -15.5954 -7.72448 -7.84545 0 -0 106.808 PRESSURE: 1291600 -12055.5 -226.225 -121.137 -226.225 -11584.9 432.967 -103.417 440.912 -14400.6 GPRESSURE: 1291600 178.792 198.819 134.485 106.571 553.474 320.169 27.0607 239.181 -2205.16 PRESSAVG: 1291600 756.601 22.2177 28.5398 22.2177 775.1 89.3253 45.8898 96.9384 -1498.48 GPRESSAVG: 1291600 758.458 31.3098 30.965 18.3899 789.066 79.4545 41.8274 99.5876 -1502.47 ENERGY: 1291600 6373.6950 12225.1426 4941.0373 262.5976 -113325.1651 1183.6212 1.6509 0.0000 35229.0736 -53108.3469 308.6552 -88337.4205 -52920.0681 309.3465 -12680.3349 -490.9657 456931.0707 11.0722 15.0186 SMD 1291700 -15.7321 -7.90533 -7.50854 0 0 -10.5829 PRESSURE: 1291700 -11449.7 -475.845 179.114 -475.845 -10991.3 21.451 199.807 25.2877 -13384.8 GPRESSURE: 1291700 928.471 -252.864 354.304 -266.456 1127.18 -25.2823 415.613 -87.1431 -1177.85 PRESSAVG: 1291700 653.53 -21.8957 54.4683 -21.8957 721.445 80.3058 74.6603 84.3699 -1444.67 GPRESSAVG: 1291700 651.51 -28.3771 48.8392 -22.4498 715.37 86.5274 77.3096 84.1336 -1435.48 ENERGY: 1291700 6381.7173 12357.5633 4965.8274 230.8191 -113812.9451 1582.4052 1.6135 0.0000 35210.1136 -53082.8857 308.4891 -88292.9993 -52905.7570 308.7469 -11941.9331 292.6011 455830.9364 -23.2326 -22.8668 SMD 1291800 -15.3317 -8.18099 -7.02643 0 0 -178.412 PRESSURE: 1291800 -11383.2 106.274 296.56 106.274 -11233 103.679 315.209 106.021 -13029.8 GPRESSURE: 1291800 946.69 182.518 328.043 158.475 1059.15 143.231 399.525 189.403 -1093.98 PRESSAVG: 1291800 670.323 -54.297 42.9767 -54.297 646.932 34.5258 63.9022 37.858 -1335.04 GPRESSAVG: 1291800 672.951 -65.0107 40.6404 -45.618 647.633 32.797 75.8488 25.7146 -1352.84 ENERGY: 1291800 6366.5724 12231.5306 4940.6922 237.0886 -113799.0989 1632.7124 1.1852 0.0000 35321.2064 -53068.1109 309.4624 -88389.3173 -52885.2285 309.1776 -11882.0144 303.9535 456288.3165 -5.9270 -10.7531 SMD 1291900 -15.462 -8.04856 -7.21927 0 0 -111.768 PRESSURE: 1291900 -11582.2 188.256 292.54 188.256 -12646.7 -159.957 307.324 -155.007 -13929.3 GPRESSURE: 1291900 421.771 305.98 258.978 114.158 -29.8288 89.8261 189.819 -72.5681 -1645.29 PRESSAVG: 1291900 740.801 4.86861 68.6578 4.86861 683.496 87.1584 84.9079 90.8718 -1380.38 GPRESSAVG: 1291900 725.719 9.78148 62.3983 -0.94076 694.331 95.042 74.2691 101.926 -1373.4 ENERGY: 1291900 6255.5919 12370.4490 5040.4066 241.0432 -113581.5200 1313.3721 0.7663 0.0000 35275.1325 -53084.7583 309.0588 -88359.8909 -52887.1759 309.1920 -12719.3818 -417.7833 457110.3845 14.6399 15.5482 SMD 1292000 -15.2416 -7.94892 -7.43354 0 0 -37.6779 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1292000 -11096.5 -139.259 317.902 -139.259 -11718.5 349.151 321.456 350.726 -13357.2 GPRESSURE: 1292000 712.403 -208.463 447.209 -132.316 736.653 294.667 242.626 348.214 -1366.21 PRESSAVG: 1292000 736.038 86.4838 75.6573 86.4838 706.736 88.0467 83.8448 90.5498 -1441.59 GPRESSAVG: 1292000 750.467 93.4381 76.5039 78.5591 697.927 82.7616 94.6761 89.8213 -1439.54 TIMING: 1292000 CPU: 754.144, 0.0229267/step Wall: 754.144, 0.0229267/step, 38.001 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1292000 6359.1816 12294.6742 5052.5232 248.2996 -113768.2053 1434.4473 0.2392 0.0000 35394.4384 -52984.4019 310.1041 -88378.8402 -52790.5260 309.1864 -12057.3650 27.6163 456354.2312 0.3941 2.9518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1292000 WRITING COORDINATES TO DCD FILE AT STEP 1292000 WRITING COORDINATES TO RESTART FILE AT STEP 1292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1292000 FINISHED WRITING RESTART VELOCITIES SMD 1292100 -15.0299 -7.7543 -7.41426 0 0 -44.723 PRESSURE: 1292100 -10864.4 182.942 -282.692 182.942 -11398 16.1874 -272.72 13.4759 -13345.6 GPRESSURE: 1292100 1055.48 -15.7262 -84.9757 -180.855 773.935 125.632 -184.038 21.7124 -1416.53 PRESSAVG: 1292100 652.037 -32.7564 5.60216 -32.7564 709.092 105.135 15.9609 106.003 -1407.11 GPRESSAVG: 1292100 651.324 -35.9789 14.5763 -29.4653 708.905 103 13.9452 109.941 -1411.25 ENERGY: 1292100 6347.9213 12364.7558 5064.1251 245.9401 -113327.5696 1190.3777 1.3078 0.0000 35141.8743 -52971.2674 307.8912 -88113.1417 -52787.5971 309.4223 -11869.3126 137.6269 457158.5336 -15.3260 -17.0066 SMD 1292200 -15.1441 -7.22875 -7.47757 0 0 -23.0779 PRESSURE: 1292200 -11295.1 471.147 -325.662 471.147 -10900.5 152.494 -312.212 145.352 -13038.2 GPRESSURE: 1292200 1020.03 285.928 55.323 149.495 1419.53 242.019 -138.893 307.714 -736.501 PRESSAVG: 1292200 557.335 1.89908 22.9665 1.89908 661.811 28.5645 33.893 24.4665 -1289.26 GPRESSAVG: 1292200 564.012 1.31044 27.0325 9.03866 664.931 35.6408 30.45 24.624 -1289.86 ENERGY: 1292200 6216.8905 12413.9607 5020.1236 242.5255 -113534.6826 1435.6721 1.2269 0.0000 35265.3532 -52938.9302 308.9731 -88204.2834 -52754.0480 309.4930 -11744.6121 567.6875 456092.7784 -23.3702 -20.3064 SMD 1292300 -14.9838 -7.08656 -7.4007 0 0 -50.1277 PRESSURE: 1292300 -11441.2 304.225 87.0761 304.225 -11801.4 250.406 92.0757 245.977 -13619.6 GPRESSURE: 1292300 902.779 262.325 45.0248 201.455 574.352 -62.065 -12.2239 57.1467 -1617.49 PRESSAVG: 1292300 578.352 14.2467 110.513 14.2467 814.696 44.9907 120.297 36.3151 -1389.03 GPRESSAVG: 1292300 571.537 12.3313 109.372 13.7158 810.588 45.246 115.354 38.6586 -1382.75 ENERGY: 1292300 6360.5174 12362.4674 4978.4111 235.2354 -113522.6537 1299.5214 0.9981 0.0000 35283.9194 -53001.5836 309.1358 -88285.5030 -52816.8511 310.0434 -12287.4106 -46.7876 456339.4354 1.3405 -0.2079 SMD 1292400 -15.0477 -7.36519 -7.67634 0 -0 45.2789 PRESSURE: 1292400 -11705.4 -83.003 -3.89471 -83.003 -11233.5 -157.433 -1.3921 -169.808 -13310.1 GPRESSURE: 1292400 429.433 -88.9191 -35.45 -31.5924 835.497 -269.921 -34.4056 -131.958 -1585.26 PRESSAVG: 1292400 600.103 6.98109 157.18 6.98109 910.969 1.78246 158.926 -6.99228 -1399.19 GPRESSAVG: 1292400 598.055 8.72106 148.269 11.7425 906.116 -2.59467 163.718 -12.0818 -1399.29 ENERGY: 1292400 6388.2970 12253.7893 5067.1149 237.7713 -113400.4003 1425.7053 1.2810 0.0000 35057.7102 -52968.7312 307.1539 -88026.4414 -52786.0738 308.9390 -12082.9865 -106.7759 455997.6800 37.2930 34.9600 SMD 1292500 -15.2807 -7.81454 -7.64486 0 -0 33.9951 PRESSURE: 1292500 -11316.8 -240.291 342.259 -240.291 -10741.4 -45.6894 355.367 -68.5398 -13188 GPRESSURE: 1292500 1012.87 -146.578 91.8687 -208.68 1432.63 -78.8835 59.5911 160.354 -1069.31 PRESSAVG: 1292500 645.039 29.4019 64.9308 29.4019 774.811 0.838483 73.7699 -14.6019 -1482.41 GPRESSAVG: 1292500 649.545 22.6057 72.3066 33.9778 785.839 12.4962 70.0601 -20.188 -1483.63 ENERGY: 1292500 6327.7867 12311.8458 5016.1911 240.2836 -113643.3281 1424.2437 3.6380 0.0000 35325.3410 -52993.9981 309.4987 -88319.3391 -52805.6839 309.1069 -11748.7186 458.7296 455250.4920 -20.8531 -16.0816 SMD 1292600 -15.2553 -7.58344 -7.4738 0 0 -25.7784 PRESSURE: 1292600 -11881.4 -142.63 263.969 -142.63 -11560.3 -276.72 268.953 -289.634 -13624.7 GPRESSURE: 1292600 625.471 -130.165 115.525 -117.818 412.607 -212.911 11.6744 38.2549 -1608.99 PRESSAVG: 1292600 637.237 -61.4045 180.046 -61.4045 805.383 29.3667 192.194 10.1818 -1413.19 GPRESSAVG: 1292600 631.34 -53.9749 175.553 -61.8634 809.352 25.0633 187.811 16.3235 -1410.39 ENERGY: 1292600 6428.9521 12401.0145 4994.0636 244.4536 -113296.2437 1112.7335 1.4607 0.0000 35204.6614 -52908.9044 308.4413 -88113.5658 -52717.4862 309.8686 -12355.4659 -190.3040 455875.3230 9.8091 10.1024 SMD 1292700 -14.704 -6.99671 -7.18652 0 0 -125.924 PRESSURE: 1292700 -12492.2 -99.6465 91.6781 -99.6465 -11415.3 23.6908 96.2768 11.5699 -13857.5 GPRESSURE: 1292700 -119.623 -82.2407 67.7825 -79.4184 631.108 125.427 -123.431 238.717 -1545.28 PRESSAVG: 1292700 592.612 -70.6022 199.689 -70.6022 769.541 95.3359 203.819 80.0653 -1318.94 GPRESSAVG: 1292700 596.487 -63.2892 210.069 -81.3192 750.345 88.0552 202.737 70.5239 -1324.36 ENERGY: 1292700 6563.3101 12384.1813 4953.2127 248.6951 -113126.1112 872.2259 1.0868 0.0000 35096.2031 -53007.1962 307.4911 -88103.3994 -52821.5645 309.1916 -12588.3497 -344.5993 456058.4483 14.4060 7.4892 SMD 1292800 -14.5145 -7.37804 -7.3507 0 0 -69.236 PRESSURE: 1292800 -11828.7 39.9463 385.087 39.9463 -11639.9 -122.201 396.736 -132.357 -13907.6 GPRESSURE: 1292800 200.026 98.7914 310.677 -32.654 540.291 -381.517 137.038 -227.348 -1777.22 PRESSAVG: 1292800 495.457 -17.4625 111.068 -17.4625 822.539 -28.6751 118.625 -41.3169 -1248.98 GPRESSAVG: 1292800 497.093 -15.866 108.1 -19.7856 831.925 -22.6241 118.728 -31.2102 -1257.45 ENERGY: 1292800 6377.3094 12453.2862 4979.6231 249.7152 -113258.3048 1135.5381 1.2014 0.0000 35137.3489 -52924.2826 307.8516 -88061.6315 -52738.6654 309.7077 -12458.7194 -345.6342 456612.3742 23.0055 23.8568 SMD 1292900 -14.664 -7.71999 -7.01522 0 0 -186.127 PRESSURE: 1292900 -11583.4 16.3518 123.518 16.3518 -11195.2 100.774 132.316 94.2687 -13212 GPRESSURE: 1292900 347.581 -28.9771 -234.327 -50.3601 765.07 163.813 107.557 39.2801 -1295.53 PRESSAVG: 1292900 525.213 17.2135 86.6185 17.2135 831.353 -40.2172 95.902 -47.5852 -1369.35 GPRESSAVG: 1292900 519.31 12.2576 77.7561 22.6753 842.089 -39.7867 94.1642 -54.6501 -1364.35 ENERGY: 1292900 6367.4203 12392.9695 4955.4315 255.4093 -113027.5836 1154.2960 0.8357 0.0000 34944.0237 -52957.1976 306.1578 -87901.2213 -52770.9692 308.9765 -11996.8553 -60.9613 457928.4568 -4.2605 -0.9850 SMD 1293000 -14.5362 -7.97631 -6.6406 0 0 -316.616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1293000 -12518.2 184.804 255.96 184.804 -11559.6 29.7286 271.184 30.4861 -13501.8 GPRESSURE: 1293000 52.4342 199.118 338.009 -0.151174 702.233 -4.51861 111.264 47.3583 -1567.62 PRESSAVG: 1293000 612.743 16.6179 101.515 16.6179 726.565 -29.9874 109.794 -32.8847 -1364.33 GPRESSAVG: 1293000 621.148 15.4193 94.184 13.5646 716.834 -40.8525 113.228 -30.9557 -1359.9 TIMING: 1293000 CPU: 777.078, 0.022934/step Wall: 777.078, 0.022934/step, 38.0067 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1293000 6442.6048 12313.7883 4955.2205 260.4586 -113273.4378 1093.2519 1.1594 0.0000 35255.8373 -52951.1169 308.8897 -88206.9543 -52769.2185 309.0089 -12526.5306 -270.9842 457094.2086 -8.3417 -7.3054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1293000 WRITING COORDINATES TO DCD FILE AT STEP 1293000 WRITING COORDINATES TO RESTART FILE AT STEP 1293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1293000 FINISHED WRITING RESTART VELOCITIES SMD 1293100 -14.2532 -7.43674 -6.84359 0 0 -246.444 PRESSURE: 1293100 -11978.6 66.7398 158.423 66.7398 -11944.9 -59.9452 173.351 -63.1064 -13543.4 GPRESSURE: 1293100 429.583 13.0191 2.02545 156.71 500.884 -135.289 54.5415 -82.0915 -1721.72 PRESSAVG: 1293100 439.415 62.8295 150.07 62.8295 804.42 10.1528 163.549 10.3638 -1152.74 GPRESSAVG: 1293100 442.643 63.1212 168.708 69.6265 799.306 14.6816 165.679 18.5148 -1155.3 ENERGY: 1293100 6426.6385 12328.5617 4957.9308 240.4295 -113395.3022 1075.6499 0.8524 0.0000 35391.1785 -52974.0610 310.0755 -88365.2396 -52786.2229 310.1704 -12488.9722 -263.7509 456911.8112 30.3658 28.8826 SMD 1293200 -14.7535 -7.1975 -6.69554 0 0 -298.223 PRESSURE: 1293200 -11593.6 -30.6316 396.94 -30.6316 -11153.8 -147.124 412.172 -150.935 -13381 GPRESSURE: 1293200 653.412 -34.6652 96.4325 -123.33 818.251 -147.541 191.514 44.3523 -1286.28 PRESSAVG: 1293200 582.786 -9.60921 198.659 -9.60921 736.257 -11.865 209.962 -14.562 -1294.54 GPRESSAVG: 1293200 568.509 -8.90935 193.899 -2.39063 734.992 -11.1626 204.249 -21.2862 -1289.64 ENERGY: 1293200 6459.3628 12345.7881 5036.7954 235.2405 -113480.8340 1304.5783 1.0888 0.0000 35109.6547 -52988.3255 307.6090 -88097.9802 -52799.6953 309.6529 -12042.8002 61.7941 456509.9492 8.1678 4.6193 SMD 1293300 -14.8003 -7.60663 -6.81515 0 0 -257.02 PRESSURE: 1293300 -11870.9 198.715 -48.0768 198.715 -11459.3 -153.205 -34.8216 -155.402 -13818.1 GPRESSURE: 1293300 452.614 204.654 -154.623 20.4868 730.698 -134.53 136.045 -81.7619 -1590.97 PRESSAVG: 1293300 598.348 14.0502 131.509 14.0502 815.755 55.2914 145.836 53.468 -1373.96 GPRESSAVG: 1293300 599.33 19.2246 123.655 8.16181 813.366 56.639 148.147 59.0993 -1375 ENERGY: 1293300 6429.1943 12227.0570 4995.8041 241.2220 -113219.3913 903.0512 1.3006 0.0000 35336.6328 -53085.1294 309.5976 -88421.7622 -52898.0091 309.0899 -12382.7684 -135.8864 456698.5513 13.3797 12.5645 SMD 1293400 -14.3701 -7.64885 -7.47817 0 0 -27.0363 PRESSURE: 1293400 -11460.7 -143.059 -98.3893 -143.059 -11237.2 -82.0028 -89.5062 -83.3122 -13837.2 GPRESSURE: 1293400 603.935 -71.6224 -30.6367 85.607 938.517 -30.8956 65.4427 -137.246 -1563.2 PRESSAVG: 1293400 642.086 34.341 116.547 34.341 735.865 -31.5658 126.229 -34.3615 -1362.87 GPRESSAVG: 1293400 644.104 26.8731 122.545 27.2793 750.349 -31.038 136.007 -33.9131 -1357.9 ENERGY: 1293400 6458.9079 12270.5838 4984.3707 245.3032 -113382.8901 1119.2799 1.3350 0.0000 35233.4053 -53069.7043 308.6932 -88303.1096 -52885.7323 310.0784 -12178.3418 -6.9171 455069.7115 5.0278 12.1857 SMD 1293500 -14.857 -7.54586 -7.0252 0 0 -184.744 PRESSURE: 1293500 -11282.4 -359.978 87.9832 -359.978 -11178.8 -317.725 93.602 -316.993 -13666 GPRESSURE: 1293500 722.274 -318.006 176.441 -120.383 966.446 -347.392 165.98 -90.5333 -1337.81 PRESSAVG: 1293500 627.818 12.9422 106.126 12.9422 761.618 -121.189 113.559 -121.302 -1448.79 GPRESSAVG: 1293500 627.822 11.2072 101.731 18.9912 764.374 -121.249 96.8449 -118.381 -1452.5 ENERGY: 1293500 6412.1808 12334.6496 5035.6777 253.7415 -113553.6383 1203.9158 1.0772 0.0000 35265.7750 -53046.6208 308.9768 -88312.3958 -52857.9431 309.1489 -12042.3919 116.9701 454725.3260 -19.7860 -20.1012 SMD 1293600 -15.1293 -7.02713 -7.21238 0 0 -120.068 PRESSURE: 1293600 -11675.9 44.993 226.654 44.993 -11353.9 -181.777 232.827 -182.418 -13934.6 GPRESSURE: 1293600 742.691 78.5587 4.51512 82.9055 972.742 -395.859 217.606 -4.00351 -1511.55 PRESSAVG: 1293600 619.627 -81.9216 57.1754 -81.9216 807.77 83.7458 65.0037 84.6426 -1422.12 GPRESSAVG: 1293600 619.348 -82.6403 54.0947 -71.8191 801.119 76.0917 81.8519 75.029 -1418.14 ENERGY: 1293600 6411.2248 12363.5418 4961.0360 255.1425 -113694.9188 1427.0925 1.7128 0.0000 35165.6132 -53109.5552 308.0992 -88275.1684 -52923.2846 310.0446 -12321.4840 67.9605 455316.5936 1.7579 0.7758 SMD 1293700 -14.9919 -7.35587 -7.18902 0 0 -128.53 PRESSURE: 1293700 -11571.5 34.8481 135.815 34.8481 -11381.2 113.099 142.897 115.664 -13246 GPRESSURE: 1293700 728.96 -89.3548 231.848 -106.176 844.11 56.1245 228.3 42.4021 -1222.08 PRESSAVG: 1293700 700.637 39.4897 101.933 39.4897 644.741 127.578 104.027 131.841 -1390.21 GPRESSAVG: 1293700 702.475 36.82 97.5524 25.6348 640.441 138.95 99.2606 133.939 -1395.69 ENERGY: 1293700 6383.4393 12346.0138 5044.5360 237.7418 -113525.8638 1196.2813 0.9221 0.0000 35187.1181 -53129.8114 308.2876 -88316.9295 -52940.5427 309.5849 -12066.2218 116.9959 456288.0599 -14.9432 -17.5912 SMD 1293800 -14.5618 -7.36169 -6.5646 0 0 -345.796 PRESSURE: 1293800 -11580.8 250.864 -70.0261 250.864 -10853.3 -221.868 -55.1027 -226.873 -13202.5 GPRESSURE: 1293800 781.362 101.09 28.0271 51.5421 1067.51 -246.203 85.2972 -128.677 -1087.59 PRESSAVG: 1293800 689.368 54.1636 89.2568 54.1636 630.527 142.426 98.7318 141.423 -1262.59 GPRESSAVG: 1293800 691.184 57.2043 100.442 55.6613 624.649 136.57 99.3222 141.161 -1264.63 ENERGY: 1293800 6411.7237 12404.2272 5029.3514 249.5803 -113611.0507 1382.6564 1.8527 0.0000 35055.4034 -53076.2557 307.1336 -88131.6591 -52889.8206 309.5134 -11878.8507 253.7607 455971.9567 19.1008 17.0669 SMD 1293900 -14.7585 -7.21248 -6.6996 0 0 -299.244 PRESSURE: 1293900 -12376.3 -18.0746 6.23715 -18.0746 -11913.6 459.238 22.3901 450.208 -14056.9 GPRESSURE: 1293900 258.376 51.4424 170.566 1.89181 398.366 417.921 219.128 286.864 -1846.16 PRESSAVG: 1293900 680.735 61.9018 119.254 61.9018 674.755 214.369 138.475 204.894 -1291.02 GPRESSAVG: 1293900 684.942 65.6227 105.105 61.3923 683.728 206.164 133.911 209.392 -1291.18 ENERGY: 1293900 6437.2072 12232.8635 5021.2174 261.7479 -113761.7834 1297.8771 2.2119 0.0000 35400.6776 -53107.9809 310.1587 -88508.6585 -52914.6453 309.6193 -12782.2827 -396.4727 456202.2050 21.4907 25.8310 SMD 1294000 -15.3137 -7.44997 -7.50825 0 0 -18.6722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1294000 -11443.3 144.714 -321.767 144.714 -11848.7 115.651 -312.848 108.135 -13540.7 GPRESSURE: 1294000 616.519 87.6882 -93.0815 313.172 395.326 280.493 20.7443 -15.9377 -1707.15 PRESSAVG: 1294000 630.349 40.0572 175.237 40.0572 664.407 86.3464 185.83 75.5086 -1276.68 GPRESSAVG: 1294000 626.487 40.6 194.861 29.865 671.146 87.9995 171.388 63.8761 -1286.26 TIMING: 1294000 CPU: 800.043, 0.0229655/step Wall: 800.043, 0.0229655/step, 38.0525 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1294000 6464.3394 12487.4706 4999.7420 231.5490 -113323.7743 1202.9838 2.3994 0.0000 34854.2451 -53081.0450 305.3712 -87935.2902 -52900.8166 309.6613 -12277.5639 -231.7692 457509.6070 6.0266 3.7901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1294000 WRITING COORDINATES TO DCD FILE AT STEP 1294000 WRITING COORDINATES TO RESTART FILE AT STEP 1294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1294000 FINISHED WRITING RESTART VELOCITIES SMD 1294100 -15.1075 -7.24375 -7.733 0 -0 59.0581 PRESSURE: 1294100 -11218.2 307.143 -182.602 307.143 -11298.1 -49.7881 -172.747 -58.5274 -13410 GPRESSURE: 1294100 1127.61 265.238 29.9527 123.895 1091.8 30.248 -34.0841 96.4791 -1068.68 PRESSAVG: 1294100 708.994 50.1528 100.32 50.1528 671.98 125.544 108.587 116.277 -1341.35 GPRESSAVG: 1294100 705.65 43.7648 90.4614 55.7279 665.881 136.199 119.452 121.865 -1326.99 ENERGY: 1294100 6280.3144 12377.3718 5049.7882 252.6257 -113950.6950 1493.1582 2.2594 0.0000 35382.2272 -53112.9500 309.9971 -88495.1772 -52924.5266 309.5650 -11975.4460 383.5794 455803.2353 13.2077 14.8469 SMD 1294200 -14.6268 -7.13303 -6.98942 0 0 -199.607 PRESSURE: 1294200 -11695.3 -96.2565 -183.806 -96.2565 -11436.1 -138.383 -175.759 -140.379 -13886.9 GPRESSURE: 1294200 677.31 -272.15 4.54834 -91.5309 860.899 -117.255 -157.491 -114.839 -1515.33 PRESSAVG: 1294200 676.957 -3.68066 31.2721 -3.68066 709.758 63.5797 38.9302 62.1789 -1514.87 GPRESSAVG: 1294200 678.651 3.82732 28.5761 -13.4778 707.085 72.2872 38.0102 52.9896 -1513.77 ENERGY: 1294200 6335.0519 12332.2617 5000.0012 249.5822 -113568.0076 1338.4052 1.5847 0.0000 35208.9359 -53102.1848 308.4788 -88311.1207 -52915.3990 308.9455 -12339.4067 7.6267 456028.9495 -42.7184 -42.6784 SMD 1294300 -14.1702 -7.09079 -6.48244 0 0 -376.075 PRESSURE: 1294300 -11692.5 123.463 -203.904 123.463 -11140.5 -100.123 -195.442 -106.033 -13691.2 GPRESSURE: 1294300 694.16 -32.043 -189.813 -38.8522 884.075 -142.477 -73.6994 102.713 -1367.8 PRESSAVG: 1294300 726.971 42.3837 100.295 42.3837 646.37 -5.91153 109.698 -11.214 -1401.67 GPRESSAVG: 1294300 721.495 34.6452 101.36 43.2299 648.284 -20.2631 118.797 -1.45683 -1405.91 ENERGY: 1294300 6407.9499 12351.9428 5002.7511 249.8346 -113650.2926 1268.3097 1.5881 0.0000 35253.4649 -53114.4514 308.8689 -88367.9163 -52933.3489 309.2707 -12174.7395 70.1446 456176.3534 -9.4437 -12.0429 SMD 1294400 -14.4329 -7.89349 -7.13669 0 0 -149.139 PRESSURE: 1294400 -11537.4 -13.1608 31.4405 -13.1608 -11693.7 539.695 41.4481 524.719 -13377.1 GPRESSURE: 1294400 727.441 -12.9737 -11.8558 -49.9077 582.835 157.363 -107.276 243.5 -1095.15 PRESSAVG: 1294400 704.077 -57.3688 16.3105 -57.3688 716.973 95.4776 26.829 84.6935 -1405.49 GPRESSAVG: 1294400 701.687 -39.7214 21.6411 -46.3845 714.005 94.3687 19.0355 79.0107 -1411.62 ENERGY: 1294400 6458.5712 12239.5143 5000.8169 244.7647 -113745.6476 1434.4882 0.9847 0.0000 35241.6388 -53124.8687 308.7653 -88366.5075 -52944.2084 309.4115 -12202.7408 71.7085 455496.3330 5.1874 1.3578 SMD 1294500 -14.6416 -7.9822 -7.86539 0 -0 103.658 PRESSURE: 1294500 -11403.5 147.659 -143.815 147.659 -11678.9 26.1876 -142.733 10.4183 -13229.1 GPRESSURE: 1294500 772.367 -5.12007 -18.1834 20.6596 679.867 53.9797 -132.851 -41.9847 -1062.47 PRESSAVG: 1294500 685.369 -6.34483 -2.01638 -6.34483 685.821 146.901 3.40855 132.501 -1319.21 GPRESSAVG: 1294500 689.84 -15.2578 -8.08135 -1.18434 690.123 142.841 7.2534 136.57 -1317.94 ENERGY: 1294500 6355.4399 12286.9958 4947.8144 260.7732 -113792.7716 1308.2447 1.5694 0.0000 35556.0153 -53075.9188 311.5197 -88631.9341 -52887.7350 310.1795 -12103.8442 129.9204 454901.0201 17.3271 20.6740 SMD 1294600 -15.2031 -7.3662 -7.35297 0 0 -74.7003 PRESSURE: 1294600 -11377.4 234.493 219.831 234.493 -11233.5 142.601 225.94 131.731 -13566.1 GPRESSURE: 1294600 640.392 185.951 324.776 80.6837 873.362 108.337 361.77 -104.349 -1607.32 PRESSAVG: 1294600 666.379 19.0918 18.2314 19.0918 632.06 30.8409 23.9248 18.1939 -1343.66 GPRESSAVG: 1294600 662.487 8.59444 27.6595 21.8355 626.726 42.6897 21.1937 10.6133 -1339.12 ENERGY: 1294600 6382.7291 12309.4171 4932.0590 231.6658 -113599.4556 1350.7580 1.0204 0.0000 35341.9197 -53049.8865 309.6439 -88391.8062 -52863.0722 310.0983 -12059.0040 -31.1892 455471.4713 -15.0754 -16.6356 SMD 1294700 -15.559 -6.79514 -6.65772 0 0 -316.574 PRESSURE: 1294700 -11395.1 173.514 698.743 173.514 -11545.9 -111.418 706.235 -120.079 -13865 GPRESSURE: 1294700 718.684 -104.831 419.688 175.328 650.05 -21.5921 414.978 -82.9697 -1641.17 PRESSAVG: 1294700 744.609 26.3247 52.0524 26.3247 725.499 34.8897 59.3886 23.8639 -1434.6 GPRESSAVG: 1294700 752.595 31.9183 56.6819 11.1002 731.038 31.307 52.7416 32.7195 -1433.91 ENERGY: 1294700 6370.2180 12203.9172 4931.0120 248.1312 -113316.5617 1056.5378 0.9868 0.0000 35394.0745 -53111.6842 310.1009 -88505.7587 -52931.9867 309.7048 -12268.6977 -90.8133 454608.7537 11.8366 16.5756 SMD 1294800 -15.1732 -7.36158 -7.24988 0 0 -111.208 PRESSURE: 1294800 -11362.3 279.426 197.64 279.426 -11480.7 -35.5227 204.003 -34.2161 -13851.4 GPRESSURE: 1294800 681.408 293.964 149.685 374.533 642.113 -91.2263 135.698 31.5214 -1594.3 PRESSAVG: 1294800 795.995 96.5779 133.203 96.5779 681.322 75.1184 141.392 71.857 -1459.39 GPRESSAVG: 1294800 790.95 92.8165 130.421 90.5433 687.602 72.7635 152.632 66.2422 -1452 ENERGY: 1294800 6501.3487 12250.4034 4985.4120 244.9140 -113589.4322 1119.5664 0.6962 0.0000 35323.8082 -53163.2832 309.4852 -88487.0914 -52972.1255 309.2870 -12231.4494 -90.2607 455214.8124 5.9755 8.8496 SMD 1294900 -15.3457 -7.79832 -7.48088 0 0 -31.3057 PRESSURE: 1294900 -11075.4 -9.04452 84.1952 -9.04452 -12242 261.703 97.499 263.935 -13749.5 GPRESSURE: 1294900 823.734 145.672 160.287 18.4173 473.921 194.95 62.5255 176.568 -1472.88 PRESSAVG: 1294900 781.661 51.0767 32.1808 51.0767 694.265 154.464 42.7779 154.414 -1484.68 GPRESSAVG: 1294900 780.975 67.4588 24.023 60.8931 693.932 160.288 49.186 152.931 -1484.02 ENERGY: 1294900 6457.1174 12317.3953 4977.5569 251.3397 -113784.2140 1351.7158 0.8979 0.0000 35322.4024 -53105.7886 309.4729 -88428.1910 -52920.6053 310.5243 -12355.6141 -58.4091 455567.9720 -2.9173 -3.0363 SMD 1295000 -15.08 -7.82578 -7.33074 0 0 -83.8133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1295000 -11503.3 224.527 78.1054 224.527 -12093.7 47.0048 92.3841 47.5601 -14150.6 GPRESSURE: 1295000 716.365 27.1662 209.296 216.295 415.187 43.7515 207.812 -40.5825 -1577.42 PRESSAVG: 1295000 903.609 77.33 184.759 77.33 542.405 76.0685 198.976 75.4294 -1455.48 GPRESSAVG: 1295000 900.431 69.4039 190.447 74.6275 536.71 66.9618 179.907 70.0325 -1453.59 TIMING: 1295000 CPU: 823.002, 0.0229593/step Wall: 823.002, 0.0229593/step, 38.0359 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1295000 6442.1173 12198.3595 4965.7572 242.5451 -113429.1478 1175.7224 1.3115 0.0000 35221.1094 -53182.2255 308.5855 -88403.3348 -52999.3655 309.6073 -12582.5205 -148.6238 456556.2191 -3.1565 -5.4841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1295000 WRITING COORDINATES TO DCD FILE AT STEP 1295000 WRITING COORDINATES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART VELOCITIES SMD 1295100 -14.7371 -7.29117 -7.43529 0 0 -47.8394 PRESSURE: 1295100 -11540.6 -196.475 -127.153 -196.475 -11882.1 394.961 -112.686 403.372 -14355.6 GPRESSURE: 1295100 454.952 -11.3601 -113.956 -54.7238 444.871 341.373 104.892 384.611 -2048.86 PRESSAVG: 1295100 829.645 23.1942 98.6019 23.1942 637.931 -47.0507 110.158 -42.1936 -1516.44 GPRESSAVG: 1295100 835.641 15.4655 94.7625 40.6482 628.743 -39.8366 124.856 -32.9383 -1525.77 ENERGY: 1295100 6447.7390 12288.0924 4940.0479 243.9682 -113383.0244 1283.1738 1.9343 0.0000 35052.8112 -53125.2578 307.1109 -88178.0689 -52942.3630 309.0642 -12592.7620 -383.0121 456742.7141 -16.2867 -20.4635 SMD 1295200 -14.8641 -6.96626 -6.83823 0 0 -255.603 PRESSURE: 1295200 -11655.2 140.477 179.59 140.477 -11731 26.3404 198.166 21.0959 -13259 GPRESSURE: 1295200 756.985 151.343 168.005 202.932 710.344 208.356 114.422 46.6602 -972.253 PRESSAVG: 1295200 839.039 104.253 35.9181 104.253 695.571 -98.1244 55.2758 -94.62 -1546.22 GPRESSAVG: 1295200 839.652 105.703 45.449 93.1289 702.296 -101.238 43.6327 -88.5131 -1551.73 ENERGY: 1295200 6439.3057 12336.2669 5034.3182 234.7427 -113836.8121 1437.4223 2.7056 0.0000 35260.6116 -53091.4391 308.9315 -88352.0507 -52909.0044 309.2112 -12215.0677 165.0257 456327.8889 -3.8685 -3.2614 LDB: ============= START OF LOAD BALANCING ============== 835.197 LDB: ============== END OF LOAD BALANCING =============== 835.197 SMD 1295300 -15.0454 -7.44898 -7.11943 0 0 -158.264 PRESSURE: 1295300 -11165.1 95.7935 207.642 95.7935 -11855.3 -395.494 221.636 -409.709 -13652.6 GPRESSURE: 1295300 671.692 151.068 294.294 30.1717 543.786 -161.421 22.5491 -194.592 -1457.47 PRESSAVG: 1295300 781.283 106.898 23.5018 106.898 637.293 -39.4015 40.5487 -47.1853 -1457.02 GPRESSAVG: 1295300 776.916 105.802 22.6649 98.7205 631.237 -33.2004 41.4286 -54.3448 -1452.91 ENERGY: 1295300 6471.3101 12273.2431 4916.8365 236.3395 -113534.3002 1215.2240 3.3036 0.0000 35203.7187 -53214.3247 308.4331 -88418.0434 -53033.4363 309.3473 -12224.3444 -80.6655 456250.7447 -12.8140 -14.9194 LDB: ============= START OF LOAD BALANCING ============== 837.492 LDB: TIME 837.493 LOAD: AVG 1.50129 MAX 1.54392 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22424 LDB: TIME 837.493 LOAD: AVG 1.50129 MAX 1.54392 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22424 LDB: ============== END OF LOAD BALANCING =============== 837.495 SMD 1295400 -15.0356 -8.19694 -7.51516 0 0 -21.1358 PRESSURE: 1295400 -11445.6 130.095 48.0379 130.095 -10991.6 -134.937 63.753 -147.913 -13618.6 GPRESSURE: 1295400 692.702 127.609 52.9198 -36.4422 1148.02 -41.973 -1.11211 87.8607 -1296.17 PRESSAVG: 1295400 743.245 79.9768 94.2605 79.9768 642.829 -88.6553 105.314 -99.9317 -1348.78 GPRESSAVG: 1295400 745.695 79.4243 87.925 82.3673 638.456 -87.7807 113.048 -89.4812 -1346.17 ENERGY: 1295400 6371.0690 12278.6129 4937.5111 264.8743 -113265.7779 1152.6167 2.2580 0.0000 35171.9702 -53086.8656 308.1549 -88258.8358 -52903.2546 309.0298 -12018.5913 181.5155 455383.1517 12.4315 12.6607 SMD 1295500 -15.1302 -8.44203 -7.7628 0 -0 64.5468 PRESSURE: 1295500 -11490 270.972 107.137 270.972 -11075.4 -42.3718 117.919 -50.2217 -13358 GPRESSURE: 1295500 649.199 20.1465 70.873 2.92203 1022.24 -26.367 -59.4876 39.3869 -1378.33 PRESSAVG: 1295500 813.352 108.813 61.1921 108.813 637.7 -45.0026 72.3322 -56.5902 -1441.15 GPRESSAVG: 1295500 814.616 115.455 63.5377 118.742 645.616 -46.6373 79.5038 -65.6579 -1439.54 ENERGY: 1295500 6416.8809 12410.6592 4962.3136 241.2433 -113652.6907 1270.0885 2.2737 0.0000 35266.1169 -53083.1145 308.9798 -88349.2315 -52898.7916 309.1117 -11974.4688 97.7005 454725.6252 3.2993 6.8986 SMD 1295600 -14.9884 -8.09004 -7.56076 0 0 -5.9882 PRESSURE: 1295600 -11543.9 188.366 147.326 188.366 -11645 -170.367 161.428 -182.973 -13633.3 GPRESSURE: 1295600 866.479 185.211 179.274 176.59 685.59 -167.296 126.776 -72.2251 -1419.66 PRESSAVG: 1295600 675.502 98.9674 151.83 98.9674 784.639 12.59 163.859 1.63728 -1408.75 GPRESSAVG: 1295600 682.652 98.5686 154.521 92.4229 789.371 8.96008 149.432 -1.90483 -1408.44 ENERGY: 1295600 6481.8534 12302.6662 4963.5206 231.5308 -113472.6462 1165.4117 2.3792 0.0000 35327.7671 -52997.5173 309.5199 -88325.2844 -52809.0865 309.0338 -12274.0811 44.1358 454782.2784 17.1313 21.1933 SMD 1295700 -14.8381 -7.39555 -6.89443 0 0 -237.814 PRESSURE: 1295700 -11481.7 8.7262 89.5791 8.7262 -11281.9 -204.804 106.12 -221.587 -13944.5 GPRESSURE: 1295700 921.975 -6.01034 191.212 174.447 953.973 -220.598 280.075 -94.3423 -1627.71 PRESSAVG: 1295700 719.68 67.3992 126.267 67.3992 707.766 -6.09695 142.613 -18.4794 -1344.99 GPRESSAVG: 1295700 717.263 67.0454 117.257 66.4539 711.398 -1.40226 153.017 -14.2844 -1348.72 ENERGY: 1295700 6466.8088 12287.4204 4953.5643 241.5677 -113546.8873 1288.9409 1.5199 0.0000 35381.8265 -52925.2388 309.9936 -88307.0653 -52734.2173 310.1209 -12236.0263 82.7450 454109.9081 27.4839 26.6469 SMD 1295800 -14.9487 -6.80264 -7.04317 0 0 -186.493 PRESSURE: 1295800 -11788.2 137.929 -12.684 137.929 -11637.4 110.365 -2.36633 90.1817 -13941.3 GPRESSURE: 1295800 322.815 90.5192 -43.4988 10.8685 537.771 56.0758 67.042 -108.56 -1815.92 PRESSAVG: 1295800 752.057 -6.46095 122.752 -6.46095 654.632 -79.8505 135.899 -95.0459 -1466.18 GPRESSAVG: 1295800 742.34 -2.71777 118.206 -12.2142 643.519 -90.8746 137.526 -93.016 -1463.89 ENERGY: 1295800 6386.5877 12450.1557 4967.1782 241.2868 -113193.8697 934.2963 1.7204 0.0000 35251.2820 -52961.3626 308.8498 -88212.6447 -52772.0760 310.0054 -12455.6354 -318.4431 455545.9812 -19.8316 -26.0115 SMD 1295900 -14.7532 -6.79096 -7.59511 0 -0 4.903 PRESSURE: 1295900 -10869.8 300.913 7.04423 300.913 -11843.6 -58.3017 14.963 -72.5995 -13724.4 GPRESSURE: 1295900 999.261 168.306 186.11 437.358 434.53 -110.78 56.0445 -101.379 -1537.76 PRESSAVG: 1295900 792.481 1.62333 124.258 1.62333 681.388 80.7599 131.778 62.0841 -1470.94 GPRESSAVG: 1295900 794.605 -11.1248 131.217 10.5032 680.279 90.6334 117.802 66.2471 -1468.46 ENERGY: 1295900 6356.0973 12244.4471 5017.8249 244.9496 -113374.5227 1086.1595 1.4777 0.0000 35408.6282 -53014.9384 310.2284 -88423.5666 -52826.3121 309.8304 -12145.9126 -34.6549 455255.5990 0.9761 2.1398 SMD 1296000 -15.1152 -7.09273 -7.3878 0 0 -67.4645 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1296000 -10735.5 254.642 334.881 254.642 -11859.2 157.202 345.747 148.733 -13282.1 GPRESSURE: 1296000 1242.73 152.526 190.332 170.957 534.27 55.2333 18.8432 80.441 -1217.43 PRESSAVG: 1296000 880.678 -48.7549 128.522 -48.7549 580.461 -53.6115 136.907 -61.9859 -1398.82 GPRESSAVG: 1296000 878.704 -44.2905 126.134 -39.4912 593.725 -51.857 134.731 -66.4614 -1401.01 TIMING: 1296000 CPU: 845.895, 0.0228923/step Wall: 845.895, 0.0228923/step, 37.9186 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1296000 6372.1129 12191.8524 5003.7666 243.9407 -113527.1051 1454.3847 1.6337 0.0000 35203.3538 -53056.0601 308.4299 -88259.4139 -52864.8436 310.3639 -11958.9271 186.5233 455103.7712 20.7724 23.8080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1296000 WRITING COORDINATES TO DCD FILE AT STEP 1296000 WRITING COORDINATES TO RESTART FILE AT STEP 1296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1296000 FINISHED WRITING RESTART VELOCITIES SMD 1296100 -14.4706 -7.75457 -7.34645 0 0 -82.1756 PRESSURE: 1296100 -10989 257.414 254.891 257.414 -11744.7 148.85 264.215 127.24 -14244 GPRESSURE: 1296100 1241.18 -157.277 216.391 -82.6404 492.407 97.1734 68.9583 25.1689 -1901.32 PRESSAVG: 1296100 866.818 21.8453 144.704 21.8453 500.55 150.351 155.655 132.98 -1397.97 GPRESSAVG: 1296100 871.09 26.0883 143.978 6.70548 503.514 146.767 159.008 132.853 -1399.82 ENERGY: 1296100 6466.1336 12526.5309 4963.3960 235.7691 -113515.5645 1141.7486 2.1355 0.0000 35106.0951 -53073.7557 307.5778 -88179.8508 -52891.9064 308.3772 -12325.9186 -55.9086 456096.3772 -10.2022 -8.4036 SMD 1296200 -13.6767 -8.09522 -7.08752 0 0 -172.474 PRESSURE: 1296200 -11830.7 53.2203 -85.3113 53.2203 -12141 -190.702 -79.3391 -213.096 -14064.9 GPRESSURE: 1296200 584.132 -159.954 -18.4143 -149.793 254.321 -8.42537 -224.228 -140.579 -1799.41 PRESSAVG: 1296200 784.232 69.8904 66.6899 69.8904 628.816 -80.2891 73.0877 -104.673 -1431.87 GPRESSAVG: 1296200 793.651 59.3992 58.5545 65.7378 612.954 -76.9109 78.4332 -104.288 -1433.15 ENERGY: 1296200 6483.3727 12295.0260 4973.5992 255.5250 -113464.1373 1144.4599 1.6477 0.0000 35243.8719 -53066.6349 308.7849 -88310.5068 -52884.8264 309.1262 -12678.8482 -320.3207 455398.2248 -6.2748 -8.8492 SMD 1296300 -13.6591 -7.65214 -7.0135 0 0 -198.537 PRESSURE: 1296300 -12026.2 -317.958 -224.771 -317.958 -11937.6 -109.035 -212.741 -125.065 -13918.5 GPRESSURE: 1296300 449.439 -234.03 -162.936 -285.341 270.677 -242.848 -143.556 -48.9864 -1796.85 PRESSAVG: 1296300 786.56 -140.687 21.6346 -140.687 583.819 -16.7227 30.2315 -36.7373 -1422.32 GPRESSAVG: 1296300 786.217 -130.938 39.4385 -129.026 588.633 -36.4206 25.3176 -41.9084 -1423.46 ENERGY: 1296300 6403.9302 12217.4747 5003.0199 220.6628 -113483.4778 1091.1725 2.4972 0.0000 35458.7229 -53085.9977 310.6673 -88544.7206 -52889.9591 309.4158 -12627.4292 -358.9120 455485.2577 -17.3151 -16.2031 SMD 1296400 -13.7961 -7.7078 -6.73812 0 0 -294.55 PRESSURE: 1296400 -11485.9 -49.9441 -37.8367 -49.9441 -11534.8 -56.8353 -26.4286 -83.2342 -12864.8 GPRESSURE: 1296400 845.003 -42.6478 -51.151 -71.5803 555.133 -14.3372 145.78 -90.2685 -853.96 PRESSAVG: 1296400 707.27 75.632 97.9948 75.632 524.825 -55.0622 109.137 -74.9304 -1192.12 GPRESSAVG: 1296400 697.815 73.9767 91.0406 80.2926 521.342 -36.1942 117.568 -75.887 -1185.55 ENERGY: 1296400 6412.5403 12340.2669 4971.7934 241.9147 -113529.4104 1273.2457 3.9242 0.0000 35134.5032 -53151.2220 307.8267 -88285.7252 -52966.6148 309.2356 -11961.8261 182.0587 455255.8353 13.3256 11.2032 SMD 1296500 -14.5259 -7.44606 -7.2413 0 0 -120.096 PRESSURE: 1296500 -11810.1 -205.183 490.438 -205.183 -11691.9 94.1528 499.646 70.4706 -13141.2 GPRESSURE: 1296500 519.458 -42.0268 291.798 14.0088 466.988 142.619 152.59 -73.5473 -1328.6 PRESSAVG: 1296500 705.363 68.0378 166.788 68.0378 468.854 15.6768 175.053 -7.46431 -1231.19 GPRESSAVG: 1296500 698.215 72.6492 163.104 68.6371 469.802 19.0102 167.918 -0.491955 -1230.22 ENERGY: 1296500 6437.3313 12349.9990 4941.3199 256.0709 -113343.9885 1047.9788 5.6998 0.0000 35242.0346 -53063.5541 308.7688 -88305.5887 -52874.3047 308.9109 -12214.3918 -114.0529 455425.2518 -18.9898 -20.7331 SMD 1296600 -15.0174 -7.52052 -7.39594 0 0 -66.7201 PRESSURE: 1296600 -11383.1 -334.33 -201.526 -334.33 -11902.5 -82.4476 -195.638 -95.7471 -13457.7 GPRESSURE: 1296600 480.184 -212.73 -203.886 -263.492 151.183 -202.577 42.7711 -174.996 -1539.26 PRESSAVG: 1296600 770.122 -6.45131 108.361 -6.45131 588.489 27.8802 117.543 8.54769 -1305 GPRESSAVG: 1296600 773.85 -12.4193 103.157 -19.1185 592.259 29.4825 111.357 3.40534 -1306.84 ENERGY: 1296600 6537.4738 12227.0966 4966.8329 232.5990 -113223.1119 940.7760 2.7481 0.0000 35326.1989 -52989.3867 309.5062 -88315.5856 -52803.1059 309.4708 -12247.7776 -302.6322 456299.2209 17.8711 19.7581 SMD 1296700 -15.0135 -7.24185 -7.82376 0 -0 81.5531 PRESSURE: 1296700 -11264.3 -318.269 188.865 -318.269 -11222.4 214.557 195.117 209.994 -13069.6 GPRESSURE: 1296700 1073.46 -143.294 -13.0984 -204.056 807.086 69.5174 31.1952 339.539 -926.042 PRESSAVG: 1296700 695.342 -118.005 113.473 -118.005 554.447 64.1604 120.606 56.4529 -1357.56 GPRESSAVG: 1296700 703.047 -121.478 116.722 -108.073 556.246 54.544 123.424 62.4942 -1360.74 ENERGY: 1296700 6348.5855 12350.5934 4991.3901 260.8353 -113910.0469 1487.3562 2.0519 0.0000 35493.0315 -52976.2030 310.9679 -88469.2345 -52786.7722 309.7454 -11852.1156 318.1678 455696.2029 -35.9235 -33.8170 SMD 1296800 -15.098 -7.05081 -7.50872 0 0 -28.237 PRESSURE: 1296800 -12095.4 -195.338 612.096 -195.338 -12208.3 93.6588 617.398 83.0797 -13452.9 GPRESSURE: 1296800 258.613 -4.82914 323.401 -95.1748 12.6458 98.5147 419.444 25.5365 -1410.31 PRESSAVG: 1296800 677.989 -30.5762 103.92 -30.5762 607.907 151.425 111.441 144.589 -1257.57 GPRESSAVG: 1296800 679.649 -28.841 106.749 -29.4527 607.02 146.53 113.945 144.567 -1259.8 ENERGY: 1296800 6463.2335 12206.3986 5018.6827 247.5872 -113297.0671 989.5044 1.7045 0.0000 35331.3857 -53038.5704 309.5516 -88369.9561 -52846.0101 310.4454 -12585.5233 -379.6837 456504.0670 9.4428 8.9558 SMD 1296900 -15.4818 -7.2796 -6.9568 0 0 -220.317 PRESSURE: 1296900 -11806.8 22.3927 476.446 22.3927 -12223.1 142.585 478.943 129.783 -13307.8 GPRESSURE: 1296900 670.258 -3.70078 157.665 22.7839 345.108 178.874 307.01 -79.2144 -1208.1 PRESSAVG: 1296900 744.909 -28.7843 93.5294 -28.7843 525.851 78.1655 96.66 66.0618 -1265.55 GPRESSAVG: 1296900 745.99 -29.4535 90.0734 -26.2934 525.749 83.6516 103.464 52.3919 -1264.38 ENERGY: 1296900 6535.9704 12301.5906 4986.2778 235.2193 -113826.8975 1412.8023 1.0314 0.0000 35407.5802 -52946.4256 310.2192 -88354.0057 -52764.7817 310.2164 -12445.9022 -64.2449 455327.3738 1.7363 2.4524 SMD 1297000 -15.822 -7.59511 -7.3051 0 0 -99.6662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1297000 -11547.8 -251.52 418.781 -251.52 -11857.4 686.816 419.534 682.663 -13738.4 GPRESSURE: 1297000 1007.81 -241.682 424.804 -342.548 416.826 306.976 345.244 326.353 -1470.28 PRESSAVG: 1297000 630.182 -93.7039 20.316 -93.7039 626.501 142.769 24.7765 138.023 -1280.07 GPRESSAVG: 1297000 631.986 -90.7861 26.0354 -113.189 627.216 143.332 25.9645 141.835 -1273.94 TIMING: 1297000 CPU: 868.781, 0.0228865/step Wall: 868.781, 0.0228865/step, 37.9025 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1297000 6536.5406 12403.1233 4993.7695 261.1841 -113831.1216 1285.9259 0.7297 0.0000 35484.8825 -52864.9659 310.8965 -88349.8484 -52678.3045 310.8579 -12381.1910 -15.2151 454308.4794 -7.7959 -4.9128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1297000 WRITING COORDINATES TO DCD FILE AT STEP 1297000 WRITING COORDINATES TO RESTART FILE AT STEP 1297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1297000 FINISHED WRITING RESTART VELOCITIES SMD 1297100 -14.5711 -7.90888 -7.44528 0 0 -51.3165 PRESSURE: 1297100 -12479.2 -149.093 61.6981 -149.093 -12039.5 -167.364 61.151 -179.53 -13481.7 GPRESSURE: 1297100 302.04 -254.316 -49.3008 -163.162 254.077 -154.987 59.2258 -152.533 -1319.93 PRESSAVG: 1297100 660.528 -117.608 9.29092 -117.608 615.487 98.8815 11.8337 89.7033 -1185.64 GPRESSAVG: 1297100 660.296 -118.782 5.28231 -115.152 615.388 94.7734 8.9303 103.186 -1195.48 ENERGY: 1297100 6510.3706 12356.8142 4982.8535 232.8609 -113398.7582 994.5944 0.9670 0.0000 35512.7744 -52807.5232 311.1408 -88320.2977 -52621.0629 311.2111 -12666.7726 -254.6034 454922.8063 30.1263 26.7338 SMD 1297200 -14.2084 -8.2039 -7.37893 0 0 -74.7134 PRESSURE: 1297200 -11677 -59.9877 -47.0835 -59.9877 -11681.2 -75.3856 -49.7139 -90.5971 -12811.8 GPRESSURE: 1297200 554.036 -114.123 56.948 -119.052 574.664 52.0958 -3.4426 148.604 -865.771 PRESSAVG: 1297200 521.779 -117.238 56.5164 -117.238 621.645 -11.716 53.8517 -25.2602 -1101.73 GPRESSAVG: 1297200 514.519 -110.14 58.4281 -107.327 612.108 -1.07233 46.2016 -35.4966 -1099.28 ENERGY: 1297200 6391.4863 12397.8362 4957.2219 242.6735 -113273.8181 1103.3230 1.1698 0.0000 35301.3886 -52878.7188 309.2888 -88180.1074 -52688.4478 310.5525 -12056.6964 87.6427 455385.3216 13.8964 9.1160 SMD 1297300 -14.3824 -7.89209 -7.45001 0 0 -50.3702 PRESSURE: 1297300 -11446.3 293.502 274.061 293.502 -11497.1 -219.054 271.291 -239.683 -13009.1 GPRESSURE: 1297300 828.578 184.577 317.555 217.564 718.358 -197.168 211.563 -115.372 -958.213 PRESSAVG: 1297300 537.423 -19.6505 -7.77678 -19.6505 645.522 76.7444 -9.90109 57.8302 -1260.5 GPRESSAVG: 1297300 537.869 -28.3337 -7.71361 -20.2546 653.516 67.6966 2.99896 56.872 -1265.21 ENERGY: 1297300 6389.5079 12257.9959 4985.9339 251.5347 -113783.3456 1458.9819 1.2431 0.0000 35579.7588 -52858.3894 311.7277 -88438.1482 -52670.4227 310.0867 -11984.1540 196.2407 454833.2860 -25.8502 -24.6076 SMD 1297400 -14.7376 -7.24771 -7.19489 0 0 -139.342 PRESSURE: 1297400 -12099.1 12.8969 -220.466 12.8969 -11058.1 286.468 -222.534 269.476 -13173.7 GPRESSURE: 1297400 500.107 -15.167 -229.954 -64.8514 1169.26 148.591 -198.52 117.699 -1375.37 PRESSAVG: 1297400 605.629 33.1226 96.7733 33.1226 729.451 96.1574 92.72 76.5119 -1271.45 GPRESSAVG: 1297400 601.379 39.4529 88.1812 33.1022 735.111 92.2214 86.9307 77.7146 -1269.12 ENERGY: 1297400 6466.4000 12371.2389 5027.2242 250.1112 -113593.0535 1234.8938 0.8723 0.0000 35290.2907 -52952.0224 309.1916 -88242.3131 -52763.6532 310.7537 -12110.2867 98.0009 455498.5050 21.2101 22.4564 SMD 1297500 -14.304 -7.46195 -6.87467 0 0 -250.936 PRESSURE: 1297500 -11670.8 164.681 -178.185 164.681 -11717.5 172.609 -177.726 146.824 -12562.4 GPRESSURE: 1297500 766.703 82.6427 18.6918 -1.22225 804.353 33.1215 -43.2319 243.239 -716.118 PRESSAVG: 1297500 492.583 -18.3755 23.961 -18.3755 576.87 -55.3322 22.1761 -79.0977 -1168.27 GPRESSAVG: 1297500 500.859 -18.6113 29.2847 -24.6756 569.101 -51.3934 27.9488 -72.979 -1171.05 ENERGY: 1297500 6373.0165 12395.5219 5005.5077 244.2765 -113448.9028 1132.3017 2.6843 0.0000 35291.1072 -53004.4871 309.1987 -88295.5943 -52813.1864 309.5110 -11983.5722 284.9797 454984.8281 -32.9402 -33.6962 SMD 1297600 -14.1851 -7.61078 -7.41629 0 0 -63.1246 PRESSURE: 1297600 -12226.3 20.4439 275.177 20.4439 -11898.6 -142.06 279.502 -154.339 -13202.4 GPRESSURE: 1297600 158.268 -3.38927 341.051 -89.5907 488.185 8.97058 301.288 48.1072 -1185.52 PRESSAVG: 1297600 525.363 -30.7222 121.582 -30.7222 587.182 -43.8518 121.182 -63.0482 -1152.84 GPRESSAVG: 1297600 527.703 -33.7309 128.925 -25.6349 589.01 -45.063 125.145 -63.0104 -1147.07 ENERGY: 1297600 6392.9425 12251.5584 5000.9817 257.7377 -113467.2337 1260.5321 1.1927 0.0000 35343.5496 -52958.7390 309.6582 -88302.2886 -52762.4111 309.7246 -12442.4344 -179.6902 455764.9344 -13.4317 -10.1192 SMD 1297700 -14.8078 -7.58582 -7.32303 0 0 -95.8718 PRESSURE: 1297700 -12282.8 33.9915 14.1242 33.9915 -11824.7 -223.626 12.9104 -223.835 -13748.9 GPRESSURE: 1297700 108.899 -41.0899 62.8912 -102.804 483.856 -292.858 -131.38 -144.775 -1748.54 PRESSAVG: 1297700 514.565 -34.4664 81.6457 -34.4664 656.721 -36.9142 85.8646 -44.4778 -1152.08 GPRESSAVG: 1297700 505.919 -26.6328 71.139 -46.1655 656.131 -31.5459 75.7806 -62.5384 -1154.81 ENERGY: 1297700 6512.3001 12199.3999 4941.5193 243.5064 -113239.9471 1125.8678 2.7547 0.0000 35181.9475 -53032.6514 308.2423 -88214.5989 -52850.2382 308.7932 -12618.7975 -385.2631 456288.1190 6.4015 2.4141 SMD 1297800 -14.8007 -7.62914 -7.4219 0 0 -61.8706 PRESSURE: 1297800 -11755.2 -25.0445 296.906 -25.0445 -11740.8 -66.0957 295.205 -66.9927 -12856.6 GPRESSURE: 1297800 737.507 88.9449 162.66 -34.1828 701.281 113.544 236.462 38.1903 -784.432 PRESSAVG: 1297800 489.977 -54.3619 70.2252 -54.3619 655.848 -5.36403 67.6797 -4.81667 -1189.33 GPRESSAVG: 1297800 485.872 -60.4502 80.4044 -46.3354 655.225 -13.0759 60.5685 4.59296 -1179.92 ENERGY: 1297800 6508.0849 12230.4122 4971.3886 229.8342 -113688.9635 1373.9161 2.3455 0.0000 35474.2113 -52898.7705 310.8030 -88372.9818 -52711.2322 309.9924 -12117.5036 218.1188 454114.8355 -14.5006 -12.9405 SMD 1297900 -14.6343 -7.51043 -7.46067 0 0 -48.7494 PRESSURE: 1297900 -11849.7 -269.055 418.555 -269.055 -11568.5 35.4538 408.02 34.57 -13127.3 GPRESSURE: 1297900 484.383 67.0333 296.411 -49.0565 802.657 103.295 316.27 191.182 -1123.31 PRESSAVG: 1297900 592.998 -61.6671 91.5637 -61.6671 561.111 14.7069 85.2146 13.4236 -1192.3 GPRESSAVG: 1297900 590.127 -55.0264 87.9274 -55.3991 559.552 29.2498 86.5672 14.4807 -1191.58 ENERGY: 1297900 6364.2689 12321.3691 5022.7480 254.5569 -113449.5555 1073.5605 3.4697 0.0000 35347.7013 -53061.8811 309.6946 -88409.5823 -52871.1661 309.8736 -12181.8361 54.5779 454991.7022 -12.7309 -13.9665 SMD 1298000 -14.6126 -7.34877 -7.42217 0 0 -62.4738 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1298000 -11218 -143.056 89.3799 -143.056 -12080 45.9639 76.9681 37.0574 -12994.6 GPRESSURE: 1298000 906.14 -45.9695 60.9576 20.5878 447.186 -110.805 132.221 201.499 -968.913 PRESSAVG: 1298000 705.333 -52.9438 137.753 -52.9438 560.972 -49.9644 126.205 -52.2928 -1219.89 GPRESSAVG: 1298000 707.797 -57.3061 137.33 -53.6254 566.345 -51.2597 129.311 -56.3535 -1225.68 TIMING: 1298000 CPU: 891.712, 0.0229313/step Wall: 891.712, 0.0229313/step, 37.9705 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1298000 6351.3090 12302.9935 4962.1296 256.7584 -113223.7078 1076.7651 3.0553 0.0000 35291.7579 -52978.9389 309.2044 -88270.6968 -52789.6447 308.5413 -12097.5250 128.1379 455162.9458 15.4709 16.1552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1298000 WRITING COORDINATES TO DCD FILE AT STEP 1298000 WRITING COORDINATES TO RESTART FILE AT STEP 1298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1298000 FINISHED WRITING RESTART VELOCITIES SMD 1298100 -14.6189 -7.37703 -7.16889 0 0 -150.809 PRESSURE: 1298100 -11449.8 32.5812 198.96 32.5812 -11947.6 -15.4908 191.298 -28.8459 -13193.7 GPRESSURE: 1298100 847.927 -33.7247 244.914 -77.6534 559.777 -94.2211 269.274 -33.1496 -1071.9 PRESSAVG: 1298100 713.965 -62.1788 103.417 -62.1788 572.006 -95.8322 94.9478 -103.193 -1181.28 GPRESSAVG: 1298100 721.719 -76.3545 99.7862 -63.5064 568.206 -110.677 90.9593 -96.3349 -1179.98 ENERGY: 1298100 6480.3448 12344.6579 4969.4930 241.2152 -113541.5059 1147.4360 2.3285 0.0000 35405.9232 -52950.1073 310.2047 -88356.0305 -52768.1961 309.9909 -12197.0287 111.9351 455060.3852 34.8963 36.6470 SMD 1298200 -14.7304 -7.44507 -7.17631 0 0 -148.578 PRESSURE: 1298200 -11382.8 268.192 463.684 268.192 -12078.1 -2.95823 464.067 -23.2554 -13524.1 GPRESSURE: 1298200 812.167 319.524 367.12 413.68 698.343 87.0333 579.398 -179.892 -1357.98 PRESSAVG: 1298200 683.996 -60.9906 205.557 -60.9906 478.372 -59.7374 203.533 -80.1544 -1191.41 GPRESSAVG: 1298200 678.12 -52.6814 199.814 -59.7655 481.526 -49.3232 219.095 -83.9658 -1196.3 ENERGY: 1298200 6422.2257 12234.1748 5031.0373 234.6584 -113663.1162 1322.8352 2.3893 0.0000 35337.0727 -53078.7228 309.6015 -88415.7954 -52884.7684 309.7983 -12328.3322 50.8446 454696.6745 -9.6793 -12.2173 SMD 1298300 -14.6406 -7.81964 -7.29137 0 0 -108.955 PRESSURE: 1298300 -11710.9 -376.258 168.641 -376.258 -12040.7 -16.8288 170.163 -28.2923 -12879.1 GPRESSURE: 1298300 614.173 -133.136 113.969 -284.064 724.514 65.761 184.156 -152.041 -765.293 PRESSAVG: 1298300 629.648 -123.907 219 -123.907 573.74 -72.1525 219.296 -88.707 -1187.53 GPRESSAVG: 1298300 627.161 -115.69 226.937 -122.021 572.92 -72.5284 209.347 -94.3784 -1172.96 ENERGY: 1298300 6463.2586 12254.9981 5008.7572 264.0038 -113793.9666 1311.6953 2.1219 0.0000 35387.2260 -53101.9057 310.0409 -88489.1317 -52910.9170 309.5938 -12210.1932 191.1311 454089.7751 5.2874 9.0413 SMD 1298400 -14.6857 -7.78715 -7.3223 0 0 -98.5572 PRESSURE: 1298400 -11445.4 177.8 77.801 177.8 -11444 421.395 69.4304 407.343 -13106.4 GPRESSURE: 1298400 725.782 46.4693 33.4997 156.923 855.019 246.804 -54.2317 207.725 -960.309 PRESSAVG: 1298400 544.632 -88.1216 125.253 -88.1216 740.587 -66.9378 121.541 -77.2775 -1273.53 GPRESSAVG: 1298400 551.533 -87.9964 135.599 -91.1889 735.829 -63.9842 107.747 -67.7431 -1283.45 ENERGY: 1298400 6411.7596 12293.2650 4955.9393 245.3126 -113217.3482 1062.2444 2.9905 0.0000 35245.3381 -53000.4987 308.7977 -88245.8368 -52809.5994 309.2432 -11998.6211 206.8306 455417.1688 3.8967 1.3041 SMD 1298500 -15.4236 -7.88125 -7.24745 0 0 -124.904 PRESSURE: 1298500 -11826 33.0639 577.589 33.0639 -12227.1 131.827 574.269 111.639 -13889 GPRESSURE: 1298500 311.525 19.1559 282.555 117.598 1.69782 41.8494 379.38 37.4012 -1805.5 PRESSAVG: 1298500 615.263 -16.3844 197.763 -16.3844 612.381 25.8686 191.133 8.07919 -1256.47 GPRESSAVG: 1298500 610.292 -18.9525 186.829 -25.9749 613.366 18.597 201.575 4.64879 -1257.03 ENERGY: 1298500 6433.2910 12162.9347 5034.1187 246.6547 -113408.5987 1165.2324 2.7357 0.0000 35341.4018 -53022.2297 309.6394 -88363.6315 -52829.1470 309.7415 -12647.3542 -497.4262 456032.2010 -9.6092 -11.1251 SMD 1298600 -15.1975 -8.35899 -6.82754 0 0 -271.129 PRESSURE: 1298600 -11699.5 -59.0092 596.177 -59.0092 -11369.4 14.2126 590.128 1.21569 -12989.8 GPRESSURE: 1298600 565.074 -35.8418 138.822 167.321 665.632 -2.46729 262.133 201.369 -1006.24 PRESSAVG: 1298600 604.559 -44.3755 196.137 -44.3755 621.451 -51.631 190.599 -67.2914 -1156.18 GPRESSAVG: 1298600 613.982 -51.2219 203.679 -28.7845 620.407 -52.4676 187.149 -59.3161 -1158.49 ENERGY: 1298600 6451.8255 12228.5263 4954.8387 245.4401 -113618.0764 1327.7768 2.2898 0.0000 35333.7540 -53073.6252 309.5724 -88407.3792 -52888.8679 309.7496 -12019.5667 74.8226 455596.1401 23.2762 25.3011 SMD 1298700 -15.136 -7.68291 -7.5253 0 0 -29.0765 PRESSURE: 1298700 -11234.8 240.177 188.429 240.177 -11856.8 -260.911 183.511 -253.435 -13349.6 GPRESSURE: 1298700 765.713 198.671 0.681345 189.07 309.791 81.9341 119.753 6.08218 -1287.15 PRESSAVG: 1298700 520.779 -76.3913 128.08 -76.3913 601.943 -30.4411 121.442 -33.5806 -1164.8 GPRESSAVG: 1298700 514.202 -66.566 128.744 -91.6486 610.787 -14.9966 120.696 -35.5808 -1168.65 ENERGY: 1298700 6425.2641 12196.1394 5011.8261 240.5077 -113360.4097 1118.1417 2.8522 0.0000 35292.9166 -53072.7620 309.2146 -88365.6786 -52883.3437 309.6261 -12147.0589 -70.5483 456455.2692 -14.0250 -14.5529 SMD 1298800 -15.255 -6.91847 -7.8605 0 -0 87.0225 PRESSURE: 1298800 -11269 -99.0696 -46.3854 -99.0696 -11553.6 -193.678 -46.4698 -188.602 -13318.5 GPRESSURE: 1298800 916.121 -141.663 91.584 -98.157 996.721 -194.887 102.648 -98.4522 -875.452 PRESSAVG: 1298800 630.845 -67.3379 74.4933 -67.3379 537.412 -7.43205 71.351 1.48784 -1153.87 GPRESSAVG: 1298800 633.157 -70.8873 69.4587 -57.8449 536.442 -9.67047 78.5423 4.47351 -1146.48 ENERGY: 1298800 6449.8188 12213.4716 4948.2627 222.1147 -113451.4735 1337.3163 2.3180 0.0000 35265.9734 -53012.1981 308.9785 -88278.1715 -52827.5590 309.1456 -12047.0363 345.7964 455646.3990 4.7944 7.7052 SMD 1298900 -15.6568 -7.4791 -8.13537 0 -0 182.162 PRESSURE: 1298900 -11094.8 -56.1195 -144.425 -56.1195 -12149 -283.866 -145.156 -288.27 -12937.3 GPRESSURE: 1298900 1022.25 -184.783 -42.6937 -77.5018 376.745 -248.822 26.2701 -233.682 -1100.84 PRESSAVG: 1298900 715.71 -100.585 177.876 -100.585 435.89 -81.6927 178.79 -82.0778 -1174.38 GPRESSAVG: 1298900 716.497 -108.382 176.851 -106.801 441.18 -94.1492 178.381 -82.2444 -1180.4 ENERGY: 1298900 6442.9836 12298.2273 4962.0663 237.9140 -113464.7324 1133.6990 0.8345 0.0000 35328.9731 -53060.0348 309.5305 -88389.0079 -52875.1458 309.2042 -12060.3635 99.3824 455548.7625 -7.5946 -7.5729 SMD 1299000 -15.4276 -7.78406 -8.00287 0 -0 135.785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1299000 -11504.9 -595.058 -25.5362 -595.058 -12207.8 -201.204 -23.1835 -210.525 -13485.1 GPRESSURE: 1299000 511.067 -386.654 67.0192 -104.911 237.751 10.8829 -91.155 -89.6546 -1509.73 PRESSAVG: 1299000 875.199 -106.469 0.981217 -106.469 430.842 24.66 0.645118 16.4943 -1283 GPRESSAVG: 1299000 871.615 -104.495 -5.34676 -92.6449 418.615 31.6719 -6.51863 5.33564 -1275.57 TIMING: 1299000 CPU: 914.538, 0.0228254/step Wall: 914.538, 0.0228254/step, 37.7888 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1299000 6559.5429 12149.3348 4962.4159 229.7085 -113549.0041 1282.3352 0.6785 0.0000 35291.0320 -53073.9563 309.1981 -88364.9883 -52889.2422 309.7571 -12399.2722 -253.6377 455552.8659 7.6799 4.8851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1299000 WRITING COORDINATES TO DCD FILE AT STEP 1299000 WRITING COORDINATES TO RESTART FILE AT STEP 1299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1299000 FINISHED WRITING RESTART VELOCITIES SMD 1299100 -15.0909 -7.38217 -7.2217 0 0 -135.935 PRESSURE: 1299100 -12073.7 -217.9 -125.243 -217.9 -11946.4 -153.362 -125.316 -166.131 -13407.6 GPRESSURE: 1299100 734.314 -212.817 -91.2516 -45.4734 601.359 -35.2479 -12.4071 -75.0894 -1231.72 PRESSAVG: 1299100 712.224 -63.0391 -34.1438 -63.0391 483.927 -77.7361 -32.4147 -88.8565 -1122 GPRESSAVG: 1299100 721.528 -47.5654 -32.8355 -72.8747 480.053 -76.8234 -23.0128 -85.7495 -1120.33 ENERGY: 1299100 6433.4995 12248.7713 4908.1496 249.1201 -113529.8172 1146.1280 1.3778 0.0000 35415.0975 -53127.6734 310.2851 -88542.7709 -52938.7383 310.1392 -12475.9263 34.6493 454707.2795 24.7155 27.0845 SMD 1299200 -14.4258 -7.03824 -6.97118 0 0 -223.311 PRESSURE: 1299200 -11959.9 -317.383 85.0553 -317.383 -11456.2 13.5813 96.3883 12.5983 -13227.7 GPRESSURE: 1299200 419.713 -249.09 -27.894 -238.118 769.539 -46.831 111.492 19.1255 -1203.34 PRESSAVG: 1299200 647.243 -7.84479 47.4515 -7.84479 532.193 -11.0295 53.9061 -15.5559 -1179.71 GPRESSAVG: 1299200 643.908 -24.8728 53.3712 -13.2877 540.531 -4.31603 41.9282 -18.0078 -1193.78 ENERGY: 1299200 6348.0252 12379.1044 4943.8063 246.4725 -113443.6798 1202.6268 1.0410 0.0000 35061.5911 -53261.0125 307.1879 -88322.6036 -53070.9574 308.6948 -12214.5890 -4.6974 454634.5207 -0.0918 -3.1127 LDB: ============= START OF LOAD BALANCING ============== 926.7 LDB: ============== END OF LOAD BALANCING =============== 926.701 SMD 1299300 -14.2311 -7.55249 -6.93523 0 0 -236.15 PRESSURE: 1299300 -12036.3 67.9909 187.364 67.9909 -11850.6 -280.282 192.396 -284.46 -13526.1 GPRESSURE: 1299300 179.369 113.547 22.9009 -19.0814 418.37 -307.446 -33.0054 -380.23 -1433.99 PRESSAVG: 1299300 657.163 -108.928 130.129 -108.928 436.855 14.7665 138.586 9.56171 -1150.9 GPRESSAVG: 1299300 651.735 -94.8231 136.978 -107.635 437.954 -1.28041 141.025 20.0573 -1147.24 ENERGY: 1299300 6403.2657 12086.5751 4907.4089 245.1248 -113494.3484 1095.7106 0.9933 0.0000 35395.2602 -53360.0099 310.1113 -88755.2700 -53178.0969 308.5209 -12471.0080 -278.7513 454628.0431 -18.9589 -19.1825 LDB: ============= START OF LOAD BALANCING ============== 928.994 LDB: TIME 928.995 LOAD: AVG 1.49743 MAX 1.54828 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2187 LDB: TIME 928.995 LOAD: AVG 1.49743 MAX 1.54828 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2187 LDB: ============== END OF LOAD BALANCING =============== 928.997 SMD 1299400 -14.3201 -7.16143 -7.16125 0 0 -157.977 PRESSURE: 1299400 -11620 145.991 213.095 145.991 -11589.4 42.8476 215.033 38.3763 -13575.5 GPRESSURE: 1299400 430.411 195.128 1.98415 165.877 325.368 56.3561 -39.6695 16.3966 -1470.99 PRESSAVG: 1299400 782.575 -45.7276 102.535 -45.7276 531.576 -70.298 108.263 -77.5316 -1227.87 GPRESSAVG: 1299400 781.483 -50.4005 102.454 -38.7211 518.924 -72.7596 109.716 -80.4479 -1220.86 ENERGY: 1299400 6420.3871 12247.5083 4968.8297 270.2697 -113704.9754 1148.8892 1.6485 0.0000 35246.5797 -53400.8631 308.8086 -88647.4428 -53216.2636 308.9245 -12261.6085 -238.4039 454646.1133 28.7619 26.5160 SMD 1299500 -14.3025 -6.85104 -7.02802 0 0 -204.61 PRESSURE: 1299500 -11213.1 -78.07 36.1797 -78.07 -11507.1 305.444 38.4311 300.141 -13453.8 GPRESSURE: 1299500 788.443 -4.79036 33.0552 -9.58435 713.847 146.095 -2.13105 134.402 -1292.83 PRESSAVG: 1299500 690.299 -107.128 63.6603 -107.128 544.196 45.7218 64.6902 39.503 -1228.49 GPRESSAVG: 1299500 684.3 -109.037 58.5963 -107.017 554.616 57.9215 62.7692 38.9347 -1233.82 ENERGY: 1299500 6328.7726 12300.5705 4949.6451 242.8269 -113761.5169 1400.4193 2.0312 0.0000 35137.0676 -53400.1837 307.8491 -88537.2513 -53211.6562 308.7895 -12058.0117 69.8197 454672.1768 2.0029 1.6973 SMD 1299600 -14.8965 -6.58368 -7.38052 0 0 -82.4984 PRESSURE: 1299600 -11292.4 7.05176 243.869 7.05176 -11134.9 33.6163 238.614 30.778 -13291.4 GPRESSURE: 1299600 879.487 5.6524 321.229 66.0486 994.584 12.4221 223.984 -86.1423 -1142.62 PRESSAVG: 1299600 703.11 -42.1217 175.587 -42.1217 428.115 96.6321 175.972 94.2122 -1186.64 GPRESSAVG: 1299600 712.678 -34.8572 171.338 -36.2171 432.674 87.0995 178.892 96.3603 -1182.53 ENERGY: 1299600 6352.3449 12386.9515 4885.9187 237.8222 -113702.0082 1195.5451 1.1687 0.0000 35278.5749 -53363.6822 309.0889 -88642.2571 -53179.4224 309.0793 -11906.2578 243.8170 454744.9657 -18.4701 -12.3927 SMD 1299700 -14.703 -7.28547 -7.22131 0 0 -138.155 PRESSURE: 1299700 -11455.4 -142.073 240.777 -142.073 -11676.6 -27.9977 236.028 -23.0665 -13306.6 GPRESSURE: 1299700 847.698 -131.305 328.417 -34.9671 859.363 148.988 411.275 105.832 -1313.09 PRESSAVG: 1299700 723.611 -57.2364 92.3437 -57.2364 509.404 55.675 87.4008 54.9323 -1310.12 GPRESSAVG: 1299700 720.32 -69.7263 97.8869 -52.6158 505.782 61.3546 96.9691 59.5905 -1301.82 ENERGY: 1299700 6522.3155 12201.0659 4904.8005 259.3095 -113546.5701 1269.8465 1.0928 0.0000 35008.0627 -53380.0767 306.7189 -88388.1394 -53198.7488 308.3612 -12146.2201 131.3244 454491.2312 -25.7003 -25.2396 SMD 1299800 -14.631 -7.56632 -7.32742 0 0 -101.64 PRESSURE: 1299800 -11262 -222.028 360.66 -222.028 -12468.9 32.9389 357.422 32.9917 -13290.2 GPRESSURE: 1299800 888.964 -243.079 253.234 -231.632 280.354 32.4944 255.137 154.216 -1212.86 PRESSAVG: 1299800 719.131 -79.7276 13.4023 -79.7276 467.916 18.9443 7.45436 23.4121 -1191.82 GPRESSAVG: 1299800 715.753 -71.5223 14.6227 -86.5071 477.093 14.8391 3.30759 19.7875 -1203.97 ENERGY: 1299800 6425.9987 12224.9140 4949.2047 256.6259 -113256.1390 1109.4869 1.4726 0.0000 34980.7082 -53307.7281 306.4792 -88288.4363 -53127.3144 308.7613 -12340.3657 -14.5128 454600.8212 -1.5917 -3.7080 SMD 1299900 -14.6939 -7.26305 -7.69003 0 -0 23.9806 PRESSURE: 1299900 -11838.1 -484.03 69.3689 -484.03 -12421 -232.93 63.8044 -241.428 -13785.9 GPRESSURE: 1299900 363.601 -587.006 135.617 -542.479 140.393 -228.239 4.17732 -28.8305 -1595.79 PRESSAVG: 1299900 705.782 -109.886 11.3733 -109.886 598.885 119.058 5.1282 113.081 -1232.8 GPRESSAVG: 1299900 710.37 -97.4903 15.898 -117.858 588.671 119.455 -3.36544 115.003 -1235.86 ENERGY: 1299900 6507.8392 12398.5532 4934.9247 252.6059 -113253.3087 1016.9386 1.5549 0.0000 34937.3001 -53203.5922 306.0989 -88140.8923 -53018.2395 308.4117 -12681.6322 -363.9330 454818.0888 23.9564 21.0611 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1300000 -14.4187 -7.32433 -7.69218 0 -0 24.3811 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1300000 -12150.8 -58.1101 273.334 -58.1101 -11471.9 133.301 272.862 123.011 -13965.3 GPRESSURE: 1300000 38.8807 -79.4117 230.579 -215.452 648.975 360.226 241.087 239.191 -1786.07 PRESSAVG: 1300000 631.127 -16.2077 55.9659 -16.2077 584.621 52.5009 51.3324 41.8325 -1199.82 GPRESSAVG: 1300000 631.296 -23.6348 47.4067 -8.52505 581.47 62.2832 67.6321 45.6339 -1193.88 TIMING: 1300000 CPU: 937.508, 0.0229706/step Wall: 937.508, 0.0229706/step, 38.0227 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300000 6419.2053 12350.8052 4967.0033 263.3229 -113394.8518 1036.6630 0.7518 0.0000 35213.1137 -53143.9867 308.5154 -88357.1004 -52956.2598 308.5129 -12529.3073 -366.0717 455256.2191 5.3106 6.2943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300000 WRITING COORDINATES TO DCD FILE AT STEP 1300000 WRITING COORDINATES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART VELOCITIES SMD 1300100 -14.3943 -7.23644 -7.61733 0 0 -1.96942 PRESSURE: 1300100 -11191.4 309.627 -292.883 309.627 -11070.7 -514.066 -294.522 -514.971 -13298.9 GPRESSURE: 1300100 917.088 304.561 -369.255 221.38 1130.27 -270.66 -141.563 -93.3714 -1000.05 PRESSAVG: 1300100 558.993 82.2029 -28.5432 82.2029 722.343 148.476 -29.9572 144.452 -1306.37 GPRESSAVG: 1300100 551.231 80.138 -25.8748 76.4315 719.553 149.468 -34.2297 131.055 -1304.22 ENERGY: 1300100 6357.1302 12370.3991 5020.8182 261.0621 -113468.6712 1158.8749 0.1780 0.0000 35210.8209 -53089.3879 308.4953 -88300.2087 -52906.7443 309.3427 -11853.6840 349.1048 455078.6424 -8.3443 -11.1463 SMD 1300200 -14.4662 -7.40857 -7.12314 0 0 -173.996 PRESSURE: 1300200 -11460 -182.997 93.9179 -182.997 -11882.1 25.4201 93.1226 27.0493 -13737.2 GPRESSURE: 1300200 630.155 -34.1399 -16.432 -155.384 449.724 -11.9433 46.6948 -128.669 -1616.36 PRESSAVG: 1300200 717.407 -72.4072 69.5201 -72.4072 518.528 131.983 68.4862 135.51 -1280.22 GPRESSAVG: 1300200 724.582 -77.9758 60.2394 -60.004 527.082 126.573 63.653 128.969 -1278.43 ENERGY: 1300200 6399.2338 12255.0161 4950.3635 271.4051 -113625.3917 1334.8164 0.1247 0.0000 35256.9460 -53157.4862 308.8994 -88414.4322 -52969.7167 309.3399 -12359.7918 -178.8266 454796.4415 -14.7636 -8.9218 SMD 1300300 -14.1603 -7.64986 -7.02128 0 0 -209.73 PRESSURE: 1300300 -11424.2 -153.721 -54.7401 -153.721 -11657.6 230.968 -58.1808 239.32 -13105.7 GPRESSURE: 1300300 852.252 -119.872 -96.0756 -8.00201 586.804 103.549 78.2327 76.2277 -1246.79 PRESSAVG: 1300300 789.645 -75.4139 94.9981 -75.4139 602.257 147.063 93.4473 148.998 -1328.99 GPRESSAVG: 1300300 789.818 -65.3834 98.2241 -87.4982 593.386 142.727 94.4245 155.502 -1325.02 ENERGY: 1300300 6366.4096 12198.4162 4987.0709 268.0440 -113527.7014 1063.1067 1.7118 0.0000 35393.3021 -53249.6400 310.0941 -88642.9422 -53059.4327 309.6647 -12062.4751 64.0875 454510.0133 20.9718 19.3951 SMD 1300400 -14.4023 -7.75104 -6.95171 0 0 -234.245 PRESSURE: 1300400 -12225.7 170.591 -44.7456 170.591 -11656.5 303.788 -46.3441 302.298 -13405.3 GPRESSURE: 1300400 189.325 105.605 13.1463 -15.9126 687.813 386.671 -81.1599 246.876 -1397.42 PRESSAVG: 1300400 672.666 64.5203 -23.6773 64.5203 573.593 174.325 -27.1238 177.56 -1251.09 GPRESSAVG: 1300400 678.25 56.3454 -23.0052 64.9118 577.948 179.008 -24.5842 188.091 -1250.2 ENERGY: 1300400 6314.0024 12200.0825 4995.6433 256.7340 -113751.2599 1280.9577 2.1634 0.0000 35372.7494 -53328.9272 309.9140 -88701.6766 -53137.2170 309.3524 -12429.1676 -173.4271 453470.1025 -1.6115 2.0002 SMD 1300500 -14.4992 -7.37996 -7.14568 0 0 -167.207 PRESSURE: 1300500 -11757.5 -98.0963 93.2253 -98.0963 -12024.5 355.836 88.0223 352.916 -13326.1 GPRESSURE: 1300500 584.952 -36.7056 238.578 -41.54 278.933 253.192 160.129 252.418 -1367.92 PRESSAVG: 1300500 774.673 -83.5344 -2.74395 -83.5344 596.435 115.609 -6.88794 117.467 -1319.16 GPRESSAVG: 1300500 766.17 -83.9494 1.39232 -84.4471 601.18 112.729 -3.11345 111.043 -1320.82 ENERGY: 1300500 6285.3075 12235.1823 4947.3379 255.0513 -113403.1873 1013.9392 0.8672 0.0000 35347.3358 -53318.1661 309.6914 -88665.5019 -53122.3448 308.8834 -12369.3424 -168.0101 454955.0678 17.3173 15.5089 SMD 1300600 -14.8219 -7.49642 -7.47041 0 0 -54.7475 PRESSURE: 1300600 -11993.9 -39.9383 -319.573 -39.9383 -11325.8 134.365 -325.628 129.178 -14013.2 GPRESSURE: 1300600 609.973 194.408 -132.93 171.642 905.886 302.925 -106.84 73.3276 -1657.9 PRESSAVG: 1300600 759.965 -4.60688 -107.791 -4.60688 618.345 143.073 -113.811 138.709 -1346.27 GPRESSAVG: 1300600 767.694 -2.43836 -102.206 -4.34624 607.748 144.625 -123.511 140.604 -1350.58 ENERGY: 1300600 6345.4782 12308.4845 4925.8474 279.2609 -113756.0003 1374.2524 1.6797 0.0000 35188.9206 -53332.0767 308.3034 -88520.9973 -53143.7598 308.7105 -12444.3126 -47.3463 454387.7514 10.6798 8.2861 SMD 1300700 -14.9418 -7.45847 -7.72329 0 -0 32.7575 PRESSURE: 1300700 -11839.6 -186.294 151.262 -186.294 -11634.1 -228.081 145.861 -221.755 -13733.6 GPRESSURE: 1300700 472.874 52.7521 360.293 -7.02962 578.991 -76.4554 -0.886989 -100.139 -1331.44 PRESSAVG: 1300700 729.87 -61.6937 -120.857 -61.6937 581.157 -53.6561 -126.713 -53.3636 -1255.98 GPRESSAVG: 1300700 729.858 -65.0747 -129.658 -57.0923 581.287 -47.2685 -121.351 -63.6682 -1264.19 ENERGY: 1300700 6398.9632 12399.6219 4959.9580 240.3381 -113511.6704 1114.2183 2.7523 0.0000 35147.8520 -53247.9665 307.9436 -88395.8185 -53062.3185 308.7258 -12402.4510 -93.1902 454609.5034 18.3497 15.6524 SMD 1300800 -14.9934 -7.89461 -7.56514 0 0 -22.5337 PRESSURE: 1300800 -11357.3 -442.306 -177.501 -442.306 -11666 -166.759 -178.589 -163.26 -13454.3 GPRESSURE: 1300800 792.789 -275.746 10.2986 -501.298 573.039 -57.1043 -124.898 -157.457 -1457.7 PRESSAVG: 1300800 589.987 -67.6177 -42.0494 -67.6177 665.607 -28.435 -44.8812 -20.768 -1171.55 GPRESSAVG: 1300800 586.319 -67.4527 -36.1852 -73.919 663.366 -32.8918 -40.0031 -12.5849 -1172.52 ENERGY: 1300800 6398.5498 12309.8007 4983.2968 247.4323 -113393.6746 1209.3601 2.0012 0.0000 35146.1506 -53097.0831 307.9287 -88243.2337 -52910.5526 309.1762 -12159.2173 -30.6239 455357.4092 28.0136 25.7214 SMD 1300900 -14.5769 -8.3594 -7.57581 0 0 -19.1733 PRESSURE: 1300900 -11733.8 -144.804 -408.745 -144.804 -11688.2 -7.94542 -396.255 -24.7289 -13446.6 GPRESSURE: 1300900 634.817 -9.81666 -298.185 -110.382 425.432 -128.649 -268.612 -213.06 -1379.63 PRESSAVG: 1300900 757.261 -70.7623 0.736485 -70.7623 486.525 -62.156 5.58525 -70.7137 -1295.29 GPRESSAVG: 1300900 761.977 -71.4977 -10.0972 -68.589 496.869 -63.0384 5.57768 -64.8156 -1288.31 ENERGY: 1300900 6398.1223 12238.8583 5000.5984 249.3493 -113197.9309 1078.8661 2.5258 0.0000 35102.6102 -53127.0005 307.5472 -88229.6107 -52944.8408 309.5719 -12289.5130 -106.4597 456080.8127 -17.1678 -9.8226 SMD 1301000 -14.7235 -8.1842 -7.46071 0 0 -59.5069 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1301000 -10787 -130.787 192.154 -130.787 -11249.7 -354.782 198.256 -374.757 -12671.1 GPRESSURE: 1301000 1358.57 -11.1466 244.056 -72.833 875.19 -327.089 211.484 -307.197 -697.769 PRESSAVG: 1301000 665.078 -68.2509 4.59212 -68.2509 505.095 -3.87869 13.0416 -23.7852 -1340.84 GPRESSAVG: 1301000 666.271 -57.8515 12.4147 -69.6676 504.224 -10.0067 6.39598 -27.941 -1340.46 TIMING: 1301000 CPU: 960.401, 0.0228925/step Wall: 960.401, 0.0228925/step, 37.8871 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1301000 6401.4567 12162.3444 4933.2167 246.9426 -113651.9003 1498.8020 1.9192 0.0000 35220.1297 -53187.0891 308.5769 -88407.2188 -52995.3600 308.3447 -11569.2312 511.9959 454951.4160 -56.8901 -56.6536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1301000 WRITING COORDINATES TO DCD FILE AT STEP 1301000 WRITING COORDINATES TO RESTART FILE AT STEP 1301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1301000 FINISHED WRITING RESTART VELOCITIES SMD 1301100 -15.4423 -7.60983 -6.8423 0 0 -274.684 PRESSURE: 1301100 -11651 -103.707 -286.563 -103.707 -12285 32.1033 -276.571 10.9737 -13406.3 GPRESSURE: 1301100 520.4 -6.89265 -60.766 -84.1609 294.417 170.185 -37.9964 -24.0785 -1446.7 PRESSAVG: 1301100 804.707 -4.04974 6.00369 -4.04974 556.91 -85.4377 13.0173 -105.84 -1290.09 GPRESSAVG: 1301100 800.602 -5.82137 3.60156 -4.36164 556.682 -84.0925 25.617 -98.0301 -1285.95 ENERGY: 1301100 6422.3949 12256.6684 4984.1183 233.4231 -113545.7449 1263.2875 2.1406 0.0000 35229.5824 -53154.1298 308.6597 -88383.7122 -52968.7669 309.0360 -12447.4463 -210.6284 455269.7000 23.8434 23.7777 SMD 1301200 -14.91 -7.46887 -7.61882 0 0 -5.27298 PRESSURE: 1301200 -11660.2 -401.564 -326.05 -401.564 -11450.5 -274.78 -312.393 -277.947 -13057.4 GPRESSURE: 1301200 828.236 -279.557 -48.0864 -116.278 857.013 -151.812 182.748 -122.818 -995.219 PRESSAVG: 1301200 755.018 -12.1236 54.8223 -12.1236 591.204 11.0458 67.3369 -0.213526 -1387.03 GPRESSAVG: 1301200 751.919 -5.67168 51.6912 -24.4166 595.078 16.8646 59.1118 -9.55989 -1394.74 ENERGY: 1301200 6381.8677 12180.2706 4999.7607 237.5567 -113589.3237 1376.9878 1.4594 0.0000 35314.2781 -53097.1428 309.4017 -88411.4209 -52913.1434 309.0909 -12056.0464 230.0102 455490.1934 -13.6033 -15.9149 SMD 1301300 -15.1111 -8.25435 -7.60545 0 0 -10.2647 PRESSURE: 1301300 -11902.2 164.946 -268.247 164.946 -12021.2 -178.949 -255.07 -186.867 -13600.9 GPRESSURE: 1301300 146.539 107.173 -43.8785 73.9026 270.563 72.3978 114.738 -18.04 -1402.15 PRESSAVG: 1301300 627.281 -13.3021 25.9847 -13.3021 679.941 -108.867 39.7612 -113.706 -1360.05 GPRESSAVG: 1301300 629.162 -22.9387 25.8706 3.95752 673.816 -110.28 44.3804 -106.99 -1355.06 ENERGY: 1301300 6474.1901 12129.6238 4979.2619 249.8710 -113132.6894 1105.6124 1.6737 0.0000 35138.0264 -53054.4301 307.8575 -88192.4565 -52869.5438 309.4374 -12508.0786 -328.3489 455071.6746 -17.6084 -17.3604 SMD 1301400 -14.8757 -7.92858 -7.64473 0 -0 3.03133 PRESSURE: 1301400 -11316.7 -62.2184 -112.227 -62.2184 -11572.5 -274.456 -102.693 -294.489 -13016.9 GPRESSURE: 1301400 958.758 -80.0225 34.7568 95.3764 854.978 14.0877 5.72262 -101.254 -847.875 PRESSAVG: 1301400 646.235 -57.8795 40.6704 -57.8795 690.488 23.3005 50.5324 11.0903 -1309.45 GPRESSAVG: 1301400 643.428 -59.2039 51.5038 -56.1613 688.83 24.0272 33.999 3.1313 -1309 ENERGY: 1301400 6277.3158 12216.9437 5021.9769 241.8580 -113397.7049 1372.7560 1.7288 0.0000 35098.1097 -53167.0160 307.5078 -88265.1256 -52977.1358 308.6429 -11968.7180 321.9538 454364.5776 9.0925 7.7538 SMD 1301500 -14.5904 -7.08717 -7.54974 0 0 -30.3122 PRESSURE: 1301500 -11284.3 113.71 29.4871 113.71 -11819.3 -188.038 44.2718 -213.988 -13433.5 GPRESSURE: 1301500 1084.7 210.712 170.774 135.26 613.954 -97.4973 115.454 -84.4277 -1222.96 PRESSAVG: 1301500 728.199 -69.9256 19.987 -69.9256 611.353 -51.4338 31.4786 -74.4769 -1345.41 GPRESSAVG: 1301500 726.207 -60.6977 14.7809 -67.1209 613.519 -49.9054 45.1594 -70.2356 -1345 ENERGY: 1301500 6312.8374 12111.7570 4954.7536 245.0352 -113425.0844 1341.9300 4.8797 0.0000 35416.1472 -53037.7444 310.2943 -88453.8915 -52856.2491 309.4542 -12179.0553 158.5648 454474.1497 -1.9533 -1.7581 SMD 1301600 -15.2579 -7.20499 -7.1985 0 0 -152.68 PRESSURE: 1301600 -11738 -23.9885 -27.2698 -23.9885 -11630.1 -402.748 -2.68433 -420.425 -14093.4 GPRESSURE: 1301600 390.929 90.6996 -25.0827 -33.8237 393.166 -239.637 -16.7331 -197.287 -2116.77 PRESSAVG: 1301600 604.653 -79.7252 47.7987 -79.7252 729.879 -84.3405 66.6579 -106.171 -1434.12 GPRESSAVG: 1301600 609.981 -84.1406 46.6331 -96.2411 720.661 -90.6772 63.7552 -112.682 -1430.56 ENERGY: 1301600 6301.2814 12198.0396 4929.9539 255.5460 -112894.0983 1043.3272 4.6043 0.0000 35165.4420 -52995.9039 308.0977 -88161.3459 -52807.0112 308.6865 -12487.1589 -444.2242 455372.2980 -33.1957 -33.3068 SMD 1301700 -15.0071 -7.82654 -7.46518 0 0 -60.3832 PRESSURE: 1301700 -11342.5 -21.1316 -23.7685 -21.1316 -11218.8 -434.567 -5.03346 -441.886 -13550.9 GPRESSURE: 1301700 874.848 76.3 98.1077 -80.1782 769.913 -297.874 126.611 -304.213 -1519.09 PRESSAVG: 1301700 657.343 -84.364 -2.97545 -84.364 625.192 -115.86 19.8297 -130.189 -1286.36 GPRESSAVG: 1301700 663.929 -82.6558 -10.0819 -79.4854 626.759 -110.523 16.1338 -120.027 -1290.38 ENERGY: 1301700 6349.3473 12183.0836 4993.9431 249.5249 -113452.1490 1385.2969 3.6431 0.0000 35354.5966 -52932.7134 309.7550 -88287.3101 -52751.3806 309.3507 -12037.3996 41.8891 453686.7471 -1.2748 0.1029 SMD 1301800 -14.31 -7.28742 -7.91463 0 -0 95.406 PRESSURE: 1301800 -11756.2 -138.72 -160.903 -138.72 -11341.5 -317.608 -142.031 -330.143 -13228.9 GPRESSURE: 1301800 678.405 -128.911 -137.358 -297.408 784.503 -249.764 66.8906 -284.896 -1131.89 PRESSAVG: 1301800 589.611 42.1711 32.7476 42.1711 710.555 -126.342 51.6498 -133.895 -1247.59 GPRESSAVG: 1301800 591.428 39.1407 34.3117 54.3673 714.58 -130.154 52.9884 -130.897 -1245.79 ENERGY: 1301800 6338.9136 12278.6002 4930.2348 244.6927 -113130.6322 1168.5670 2.9933 0.0000 35211.1121 -52955.5185 308.4979 -88166.6305 -52773.1434 310.2104 -12108.8904 110.3410 454365.2214 17.5237 20.0740 SMD 1301900 -14.433 -7.78138 -7.16088 0 0 -166.793 PRESSURE: 1301900 -11748.2 -162.539 -255.376 -162.539 -10903.2 55.4069 -235.455 33.6616 -13419.8 GPRESSURE: 1301900 663.237 -165.269 -55.9867 -221.419 1119.27 29.3201 63.184 -178.581 -1409.88 PRESSAVG: 1301900 639.606 -110.121 108.826 -110.121 615.873 -108.049 129.544 -126.056 -1272.83 GPRESSAVG: 1301900 634.022 -114.061 113.67 -114.993 624.866 -106.99 136.435 -132.599 -1283.76 ENERGY: 1301900 6361.9038 12398.5934 4945.6368 245.5087 -113175.9273 1111.7509 2.3223 0.0000 35155.2958 -52954.9156 308.0088 -88110.2114 -52773.3879 308.9703 -12023.7244 124.2091 454739.2911 -5.7823 -8.2909 SMD 1302000 -14.3303 -7.77578 -7.18464 0 0 -158.883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1302000 -11226.4 181.221 -19.0788 181.221 -11365.1 -359.046 6.84869 -388.695 -13937.5 GPRESSURE: 1302000 927.875 11.0719 16.5005 123.684 937.853 -389.18 199.461 -216.543 -1496.89 PRESSAVG: 1302000 744.725 -10.1166 74.755 -10.1166 672.15 -114.548 97.4938 -142.509 -1377.4 GPRESSAVG: 1302000 744.102 -13.5181 75.7586 -7.73732 667.199 -115.952 87.9749 -136.407 -1368.65 TIMING: 1302000 CPU: 983.251, 0.0228495/step Wall: 983.251, 0.0228495/step, 37.8096 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1302000 6324.1900 12167.2365 5010.1371 220.5593 -113324.5054 1162.6090 4.0135 0.0000 35436.9771 -52998.7829 310.4768 -88435.7601 -52811.5251 309.6955 -12176.3363 122.9458 454944.7871 13.1568 14.2164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1302000 WRITING COORDINATES TO DCD FILE AT STEP 1302000 WRITING COORDINATES TO RESTART FILE AT STEP 1302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1302000 FINISHED WRITING RESTART VELOCITIES SMD 1302100 -14.5029 -7.36834 -7.9714 0 -0 114.086 PRESSURE: 1302100 -11583.4 73.3086 537.634 73.3086 -11729.5 27.8494 562.539 0.488513 -13176.1 GPRESSURE: 1302100 733.303 -33.9923 275.231 185.683 642.747 76.6657 273.77 -25.169 -991.423 PRESSAVG: 1302100 681.008 -144.681 -11.9238 -144.681 686.987 -224.174 13.7156 -252.029 -1346.58 GPRESSAVG: 1302100 678.573 -141.996 -10.9054 -133.48 692.779 -227.102 15.4369 -266.503 -1350.34 ENERGY: 1302100 6393.6588 12152.1638 4973.5075 233.7926 -113123.0996 1111.5296 3.5750 0.0000 35236.2519 -53018.6205 308.7181 -88254.8724 -52837.1444 309.4313 -12163.0023 128.2091 455402.5121 7.1376 7.0029 SMD 1302200 -15.0555 -7.93822 -7.77729 0 -0 46.3046 PRESSURE: 1302200 -11635.1 77.0074 205.519 77.0074 -11450.2 -303.026 224.037 -325.547 -12761.5 GPRESSURE: 1302200 812.455 135.293 151.562 -243.181 903.56 -166.564 4.40471 -195.825 -932.183 PRESSAVG: 1302200 637.08 32.9791 194.696 32.9791 674.464 -187.946 216.331 -212.478 -1300.27 GPRESSAVG: 1302200 644.562 47.7557 193.123 18.9474 662.019 -192.333 217.671 -200.222 -1299.36 ENERGY: 1302200 6334.7725 12318.8692 5028.9328 254.5416 -113310.5362 1216.5935 2.5247 0.0000 35215.6317 -52938.6701 308.5375 -88154.3019 -52753.1537 309.2085 -11948.9093 261.2775 455603.7531 3.7585 2.4081 SMD 1302300 -15.7292 -7.84734 -7.21658 0 0 -148.832 PRESSURE: 1302300 -12120.1 272.57 -378.605 272.57 -11480.7 83.2574 -362.034 61.3 -13771.9 GPRESSURE: 1302300 63.3 -47.1418 -365.516 313.558 471.663 122.592 -31.3073 -76.2233 -1773.18 PRESSAVG: 1302300 615.411 -49.8675 31.5616 -49.8675 652.677 -171.1 48.2572 -193.188 -1206.89 GPRESSAVG: 1302300 607.157 -60.5351 33.3143 -49.412 649.865 -163.641 49.4929 -191.714 -1207.98 ENERGY: 1302300 6495.3203 12283.9923 4937.1084 257.8485 -112925.3917 954.7511 2.1196 0.0000 35036.5055 -52957.7460 306.9681 -87994.2515 -52779.4819 309.5790 -12457.5502 -412.7388 456940.4796 20.3987 16.3483 SMD 1302400 -15.5762 -7.60523 -7.29317 0 0 -122.572 PRESSURE: 1302400 -11583.3 -44.4228 -19.7797 -44.4228 -10965.8 60.2962 -3.06629 38.8533 -13609.6 GPRESSURE: 1302400 471.804 -78.0003 8.68316 -8.39754 989.394 -66.7677 150.765 -303.733 -1302.45 PRESSAVG: 1302400 463.864 53.3918 63.3247 53.3918 797.696 -21.8985 78.2894 -46.0769 -1365.76 GPRESSAVG: 1302400 468.573 61.3718 68.586 57.6663 803.746 -22.2053 79.1513 -49.8444 -1356.88 ENERGY: 1302400 6395.0327 12223.1538 5021.7567 246.1498 -113321.9225 1172.2872 2.7963 0.0000 35351.2388 -52909.5071 309.7256 -88260.7459 -52733.2635 310.0520 -12052.8744 52.9155 455630.0993 -34.7348 -28.1870 SMD 1302500 -15.4948 -7.30327 -7.14713 0 0 -173.653 PRESSURE: 1302500 -11137.1 542.023 10.9245 542.023 -10873.8 -224.488 32.8889 -237.616 -13267.8 GPRESSURE: 1302500 870.244 143.959 26.2577 445.911 955.317 -318.693 233.87 -476.128 -1126.92 PRESSAVG: 1302500 537.157 33.6842 -3.21986 33.6842 743.144 -100.641 15.8924 -121.849 -1329.14 GPRESSAVG: 1302500 534.46 25.4633 -4.07016 30.8365 748.059 -108.576 7.65196 -114.91 -1328.2 ENERGY: 1302500 6415.9123 12128.8989 4997.8172 234.6597 -113353.1719 1265.6353 2.5683 0.0000 35340.7438 -52966.9364 309.6336 -88307.6801 -52782.1569 309.7615 -11759.5611 232.8803 455485.6786 -16.2787 -15.2261 SMD 1302600 -15.2011 -7.08713 -7.08612 0 0 -195.195 PRESSURE: 1302600 -11608.9 -318.772 -326.26 -318.772 -11228.1 -71.8913 -306.899 -85.2531 -13270.8 GPRESSURE: 1302600 455.508 -124.397 -94.1346 -156.792 791.065 -79.0884 135.845 -54.5644 -1095.61 PRESSAVG: 1302600 646.875 50.372 59.9993 50.372 730.115 -58.1473 81.7941 -70.2586 -1372.88 GPRESSAVG: 1302600 649.328 46.428 53.994 48.1772 724.968 -51.5705 90.2939 -79.252 -1377.99 ENERGY: 1302600 6288.9734 12242.3099 4938.5653 258.6473 -113542.4959 1316.3603 2.1879 0.0000 35397.8537 -53097.5982 310.1340 -88495.4519 -52907.3494 309.3926 -12035.9444 50.3214 456306.8814 1.3700 -1.2326 SMD 1302700 -14.741 -7.3564 -7.1929 0 0 -158.449 PRESSURE: 1302700 -11205.3 182.078 -162.909 182.078 -11689 63.4299 -149.916 46.1725 -13566.8 GPRESSURE: 1302700 887.338 48.948 -157.196 6.77879 757.917 71.461 0.548244 -62.3605 -1214.19 PRESSAVG: 1302700 634.324 41.7232 -27.8918 41.7232 618.835 -28.1291 -11.5573 -40.1935 -1285.14 GPRESSAVG: 1302700 632.959 44.5248 -19.8282 38.3166 628.039 -26.69 -14.6481 -41.0317 -1283.58 ENERGY: 1302700 6315.4418 12172.8431 5033.4459 238.3750 -113529.0666 1281.7217 1.2116 0.0000 35417.8848 -53068.1427 310.3095 -88486.0275 -52880.6568 309.0784 -12153.7295 143.6892 455099.6625 -10.6610 -7.5281 SMD 1302800 -14.7568 -7.88196 -7.61937 0 0 -10.641 PRESSURE: 1302800 -11580.7 105.991 232.22 105.991 -11985.6 363.725 247.711 355.884 -13387.6 GPRESSURE: 1302800 812.251 8.05908 48.5867 16.5477 431.732 158.134 74.552 162.689 -1055.66 PRESSAVG: 1302800 704.608 59.5361 35.0409 59.5361 687.982 48.6235 47.8094 32.8567 -1288.81 GPRESSAVG: 1302800 694.008 61.8447 21.7616 60.2109 678.978 51.6246 58.1211 27.741 -1285.91 ENERGY: 1302800 6384.4102 12263.9509 4992.8582 244.1723 -113363.2212 1213.3303 1.3340 0.0000 35258.7063 -53004.4590 308.9149 -88263.1653 -52817.2383 309.0986 -12317.9880 62.7737 454977.2546 34.5948 29.0245 SMD 1302900 -15.1998 -8.38718 -7.66435 0 -0 4.6383 PRESSURE: 1302900 -11470.7 -68.6692 107.493 -68.6692 -11697.8 -501.427 123.513 -508.946 -13482.7 GPRESSURE: 1302900 951.756 -155.503 -45.3165 -78.9569 893.57 -486.391 211.234 -427.387 -1382.45 PRESSAVG: 1302900 615.625 52.9357 106.445 52.9357 699.397 -11.0676 123.324 -21.5339 -1370.88 GPRESSAVG: 1302900 624.438 48.8702 111.716 55.1159 698.039 -15.8745 116.083 -11.916 -1371.75 ENERGY: 1302900 6403.8937 12154.2629 4914.3608 257.0202 -113395.0637 1181.9673 2.3032 0.0000 35397.4529 -53083.8027 310.1305 -88481.2557 -52906.4814 309.9149 -12217.0680 154.2937 455913.7375 -18.6191 -16.4231 SMD 1303000 -14.6072 -8.34323 -7.67095 0 -0 6.58387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1303000 -11947.5 220.417 -68.1491 220.417 -11721.5 -482.933 -61.8718 -490.214 -13370.2 GPRESSURE: 1303000 304.405 133.615 -68.2236 131.586 477.702 -347.039 225.758 -188.866 -1367.85 PRESSAVG: 1303000 631.704 -19.1848 19.3681 -19.1848 682.88 -47.55 29.9282 -51.3688 -1264.26 GPRESSAVG: 1303000 637.531 -16.7306 16.709 -23.5763 683.353 -46.6642 32.1685 -54.8905 -1259.79 TIMING: 1303000 CPU: 1006.15, 0.0229025/step Wall: 1006.15, 0.0229025/step, 37.8909 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1303000 6410.7814 12172.8543 4967.9473 246.2821 -113461.0980 1276.9752 2.1124 0.0000 35253.0174 -53131.1278 308.8650 -88384.1452 -52954.2056 309.3336 -12346.4282 -195.2470 455551.3179 16.7762 20.3634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1303000 WRITING COORDINATES TO DCD FILE AT STEP 1303000 WRITING COORDINATES TO RESTART FILE AT STEP 1303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1303000 FINISHED WRITING RESTART VELOCITIES SMD 1303100 -14.2848 -7.66141 -7.57751 0 0 -26.226 PRESSURE: 1303100 -11519.3 -50.06 93.8198 -50.06 -11176.8 -722.185 101.045 -724.12 -12986 GPRESSURE: 1303100 680.949 -176.733 169.199 8.17189 879.326 -335.398 132.339 -581.212 -1043.45 PRESSAVG: 1303100 659.278 -13.4742 48.0927 -13.4742 626.338 -57.6219 51.4105 -63.3609 -1334.26 GPRESSAVG: 1303100 658.006 -11.5009 56.5326 -13.4901 617.61 -63.5539 39.0189 -70.5692 -1342.1 ENERGY: 1303100 6374.7264 12167.0162 4983.5009 229.2344 -113775.0756 1599.5069 2.3895 0.0000 35337.6341 -53081.0671 309.6064 -88418.7012 -52895.1826 309.1420 -11894.0574 172.2757 455982.4483 -16.2153 -22.1607 SMD 1303200 -14.4601 -7.60686 -6.80664 0 0 -294.367 PRESSURE: 1303200 -12123.9 -52.3915 -80.2209 -52.3915 -11791.7 -361.179 -65.6297 -368.84 -13875.8 GPRESSURE: 1303200 254.075 -245.685 -52.5867 81.6047 414.133 -199.466 154.626 -334.241 -1686.55 PRESSAVG: 1303200 695.446 12.3001 16.571 12.3001 668.969 -117.341 25.8658 -123.169 -1330.57 GPRESSAVG: 1303200 690.354 0.889153 5.63485 22.2216 670.962 -99.8706 39.9839 -123.27 -1332.03 ENERGY: 1303200 6312.6993 12165.6851 4943.4343 250.1585 -113255.6060 1136.7658 1.5764 0.0000 35315.0668 -53130.2199 309.4087 -88445.2867 -52938.5156 309.1169 -12597.1444 -339.4464 456526.4145 11.2801 9.7622 LDB: ============= START OF LOAD BALANCING ============== 1018.35 LDB: ============== END OF LOAD BALANCING =============== 1018.36 SMD 1303300 -14.1522 -7.65445 -6.89495 0 0 -264.039 PRESSURE: 1303300 -11316.5 14.0387 -8.39895 14.0387 -11782.8 -81.5483 9.70638 -104.109 -13577 GPRESSURE: 1303300 948.913 -105.808 -81.0266 23.9707 366.643 25.2252 -15.0538 -61.9611 -1505.12 PRESSAVG: 1303300 667.052 -18.9445 24.3693 -18.9445 719.707 -76.8106 39.7799 -92.697 -1311.66 GPRESSAVG: 1303300 675.141 -10.7891 22.5798 -25.0202 722.319 -94.2623 37.8336 -86.3644 -1307.79 ENERGY: 1303300 6336.4610 12294.3213 5004.7303 255.1024 -113674.8272 1290.5431 3.6751 0.0000 35276.2502 -53213.7438 309.0686 -88489.9940 -53028.2500 308.8909 -12225.4304 -63.1884 455731.0492 25.0323 29.8912 LDB: ============= START OF LOAD BALANCING ============== 1020.64 LDB: TIME 1020.64 LOAD: AVG 1.50602 MAX 1.5741 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22606 LDB: TIME 1020.64 LOAD: AVG 1.50602 MAX 1.5741 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22606 LDB: ============== END OF LOAD BALANCING =============== 1020.64 SMD 1303400 -14.4377 -8.01071 -7.13758 0 0 -180.096 PRESSURE: 1303400 -11245.6 227.273 -95.5773 227.273 -11332 -1.17955 -82.2353 -28.4159 -12953 GPRESSURE: 1303400 1097.05 98.9095 152.315 18.6359 959.053 7.10233 -90.564 32.4404 -950.507 PRESSAVG: 1303400 600.882 -66.1641 9.2322 -66.1641 769.525 -45.8554 25.5535 -71.3783 -1383.77 GPRESSAVG: 1303400 598.626 -64.4778 12.1062 -61.4525 772.252 -40.8031 25.4932 -65.059 -1389.54 ENERGY: 1303400 6304.7648 12361.9557 4990.7999 262.2770 -113397.4971 1242.1929 2.5204 0.0000 35094.4348 -53138.5517 307.4756 -88232.9864 -52949.2392 308.6263 -11843.5388 368.5304 456143.1700 -4.4529 -6.2222 SMD 1303500 -14.6856 -8.21304 -7.29926 0 0 -124.277 PRESSURE: 1303500 -11584.5 318.771 95.4982 318.771 -11630.5 -96.5067 103.856 -127.037 -13301.5 GPRESSURE: 1303500 746.119 192.059 222.348 98.3585 657.492 -60.4626 257.672 -106.747 -1039.24 PRESSAVG: 1303500 557.835 106.335 -42.8715 106.335 664.828 -79.3032 -32.1537 -105.792 -1214.83 GPRESSAVG: 1303500 560.739 108.49 -37.6385 104.153 669.836 -85.8952 -41.3265 -106.587 -1217.93 ENERGY: 1303500 6479.3909 12288.7726 4996.2836 242.7022 -113402.9624 1293.0688 2.2312 0.0000 34991.4390 -53109.0741 306.5732 -88100.5131 -52922.7026 308.2347 -12172.1622 121.4561 456421.2162 2.6115 4.2136 SMD 1303600 -14.9631 -8.12521 -7.37106 0 0 -99.6813 PRESSURE: 1303600 -10947.1 142.188 172.822 142.188 -10811.1 -298.569 185.603 -340.6 -13464.9 GPRESSURE: 1303600 1101.11 -36.1832 194.127 9.17939 1090.04 -147.6 294.892 -70.8044 -1312.85 PRESSAVG: 1303600 613.208 51.6629 38.2033 51.6629 722.671 38.2569 50.5565 1.63479 -1355.77 GPRESSAVG: 1303600 605.01 48.6286 33.636 55.7461 719.227 46.6998 57.3841 -7.82941 -1352.16 ENERGY: 1303600 6444.9957 12342.7415 5003.2955 268.5322 -113631.9169 1567.1986 4.4759 0.0000 34938.2092 -53062.4683 306.1069 -88000.6775 -52886.8835 308.6869 -11741.0313 292.7658 457512.7806 -6.6300 -9.3082 SMD 1303700 -15.0637 -7.66547 -7.72315 0 -0 22.287 PRESSURE: 1303700 -11342.5 426.901 75.1584 426.901 -11295 -142.452 85.2948 -167.255 -13460.1 GPRESSURE: 1303700 935.236 113.095 205.137 189.564 741.485 113.804 175.278 110.989 -1530.46 PRESSAVG: 1303700 648.569 58.6136 65.5767 58.6136 667.309 79.4074 79.3279 47.4362 -1315.61 GPRESSAVG: 1303700 643.564 62.5412 55.6912 58.0162 670.731 76.54 79.9129 55.7504 -1310.9 ENERGY: 1303700 6284.8318 12315.5711 4952.1668 260.0865 -113672.1468 1445.5379 3.2013 0.0000 35318.2249 -53092.5265 309.4363 -88410.7514 -52904.3316 308.8189 -12032.5631 48.7544 456897.4106 0.0884 1.1317 SMD 1303800 -15.0366 -7.63065 -7.90665 0 -0 85.6846 PRESSURE: 1303800 -11854.9 47.5364 -121.477 47.5364 -11372.6 -98.7754 -111.781 -120.733 -14096.7 GPRESSURE: 1303800 422.273 23.3083 -16.6219 202.42 736.086 313.107 80.9065 32.9712 -1855.35 PRESSAVG: 1303800 688.753 32.5808 15.9097 32.5808 611.957 -20.4658 26.0742 -41.4806 -1291.73 GPRESSAVG: 1303800 696.348 28.7546 29.3891 23.4813 612.441 -0.0878918 25.285 -52.3094 -1299.64 ENERGY: 1303800 6396.5297 12312.7670 4939.6742 251.6102 -113426.3630 1186.3277 2.1336 0.0000 35304.1045 -53033.2160 309.3126 -88337.3205 -52847.4886 309.2536 -12441.4044 -232.3307 456968.3883 2.9933 3.0506 SMD 1303900 -14.9041 -7.79125 -7.49545 0 0 -57.5124 PRESSURE: 1303900 -10819.6 -374.254 -84.8468 -374.254 -11277.1 -133.825 -66.7706 -148.169 -13663 GPRESSURE: 1303900 1166.84 31.4681 78.7045 -141.782 929.138 40.4584 48.2511 -10.4302 -1229.74 PRESSAVG: 1303900 793.953 -8.88874 116.609 -8.88874 614.214 16.495 131.223 -1.00618 -1398.2 GPRESSAVG: 1303900 788.044 -11.1457 118.692 2.36318 610.837 3.69232 134.242 6.27525 -1383.56 ENERGY: 1303900 6374.2218 12355.9262 4972.4149 237.5823 -113418.4191 1203.3366 2.0819 0.0000 35382.0849 -52890.7704 309.9958 -88272.8553 -52703.7598 310.1834 -11919.8743 288.7437 456437.2360 3.3223 5.1060 SMD 1304000 -14.6275 -7.91213 -7.16059 0 0 -174.187 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1304000 -11152.6 -138.46 143.632 -138.46 -12081.2 21.2221 164.474 0.926092 -13909.6 GPRESSURE: 1304000 604.429 -85.975 37.073 -39.3226 511.923 100.344 101.244 5.7904 -1308.86 PRESSAVG: 1304000 818.326 -55.2719 33.9035 -55.2719 614.803 25.0567 55.3694 9.64249 -1418.09 GPRESSAVG: 1304000 818.649 -43.3646 27.7207 -62.0194 615.435 18.7416 47.8483 3.7142 -1419.65 TIMING: 1304000 CPU: 1029.05, 0.0229013/step Wall: 1029.05, 0.0229013/step, 37.8825 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1304000 6474.1600 12373.4844 4983.7183 269.4875 -113610.9163 1210.7879 2.5067 0.0000 35452.3818 -52844.3896 310.6117 -88296.7715 -52665.6536 310.1582 -12381.1008 -64.1702 455736.4022 5.0141 4.8098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1304000 WRITING COORDINATES TO DCD FILE AT STEP 1304000 WRITING COORDINATES TO RESTART FILE AT STEP 1304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1304000 FINISHED WRITING RESTART VELOCITIES SMD 1304100 -14.5209 -8.05778 -7.00508 0 0 -228.56 PRESSURE: 1304100 -11313.3 -158.938 -117.153 -158.938 -12002.8 127.47 -102.525 104.734 -13329.6 GPRESSURE: 1304100 749.298 -30.208 76.9816 -26.8347 462.539 290.525 -29.0711 99.001 -1063.87 PRESSAVG: 1304100 773.422 9.68615 19.0977 9.68615 664.554 3.91791 37.3308 -20.348 -1402.52 GPRESSAVG: 1304100 776.112 1.30206 21.3675 3.55256 669.476 8.1884 36.4961 -19.6152 -1410.06 ENERGY: 1304100 6436.6860 12346.9467 4981.7339 236.6159 -113197.0808 989.8172 2.5322 0.0000 35308.8516 -52893.8972 309.3542 -88202.7488 -52706.1650 309.7774 -12215.2296 49.3236 455590.3215 11.8187 11.8422 SMD 1304200 -14.4771 -7.88419 -7.12697 0 0 -186.561 PRESSURE: 1304200 -11392.6 -39.6597 -73.0967 -39.6597 -11781 383.793 -54.2646 362.761 -13255.6 GPRESSURE: 1304200 944.583 109.145 -89.3556 -3.97967 560.442 380.654 14.0725 429.167 -1055.9 PRESSAVG: 1304200 786.242 -0.89006 -58.4026 -0.89006 648.502 113.173 -40.487 92.8193 -1407.58 GPRESSAVG: 1304200 786.71 -7.27896 -54.6603 4.98835 649.14 108.277 -25.4965 91.4225 -1405.52 ENERGY: 1304200 6468.6553 12209.6996 5039.9904 241.5077 -113582.1818 1369.3677 2.4607 0.0000 35273.6270 -52976.8733 309.0456 -88250.5003 -52794.4644 309.5396 -12143.0695 149.7069 454829.2082 9.0533 10.1092 SMD 1304300 -14.22 -7.38947 -7.16865 0 0 -172.43 PRESSURE: 1304300 -11790.1 -195.577 -415.338 -195.577 -11801.5 -152.342 -395.965 -175.488 -13194.3 GPRESSURE: 1304300 374.973 -24.6254 -301.53 -8.3132 783.298 -307.8 -194.318 -253.772 -1174.66 PRESSAVG: 1304300 621.835 81.0059 13.0387 81.0059 690.469 -28.3175 32.3319 -49.5076 -1376.52 GPRESSAVG: 1304300 625.715 82.5745 15.4857 81.8953 693.04 -32.688 13.6769 -41.844 -1377.57 ENERGY: 1304300 6417.0256 12347.5250 4969.3116 249.8134 -113481.5143 1171.0621 2.4045 0.0000 35336.8747 -52987.4974 309.5997 -88324.3721 -52804.0270 310.4158 -12261.9707 -5.4627 455400.5545 -21.4050 -19.6061 SMD 1304400 -14.664 -7.58427 -6.89972 0 0 -266.201 PRESSURE: 1304400 -11985.3 127.889 216.629 127.889 -12095.2 -114.033 237.294 -134.344 -13682.5 GPRESSURE: 1304400 475.832 219.36 66.1244 95.1451 559.161 -68.0029 228.301 -161.278 -1577.89 PRESSAVG: 1304400 725.128 87.1479 4.14944 87.1479 575.535 12.5305 23.7529 -11.4288 -1324.11 GPRESSAVG: 1304400 719.558 84.3417 -4.18493 93.1352 569.796 13.5746 22.6794 -2.33778 -1326.99 ENERGY: 1304400 6380.8338 12241.7513 5083.6355 230.2404 -113466.9041 1186.7298 2.0992 0.0000 35270.5843 -53071.0299 309.0189 -88341.6141 -52883.3994 309.3450 -12587.6573 -180.9647 455400.6533 -7.8152 -12.5446 SMD 1304500 -14.7605 -7.45525 -7.36159 0 0 -106.097 PRESSURE: 1304500 -11740.8 202.766 52.1137 202.766 -11597.6 -18.3297 66.7055 -31.6603 -13751 GPRESSURE: 1304500 521.596 7.88084 -32.1508 152.468 687.892 67.1253 75.9358 -108.928 -1371.98 PRESSAVG: 1304500 664.552 32.0073 27.046 32.0073 663.33 -54.0652 47.8325 -71.1205 -1429.93 GPRESSAVG: 1304500 666.86 38.3743 20.9715 26.0816 661.08 -46.37 54.74 -82.4992 -1431.18 ENERGY: 1304500 6399.7102 12339.8857 4959.7885 243.0009 -113425.0297 1209.4925 2.8553 0.0000 35301.7154 -52968.5813 309.2917 -88270.2967 -52789.0507 309.6090 -12363.0971 -54.1629 455062.4026 -34.0165 -34.4137 SMD 1304600 -15.5666 -7.46918 -7.67596 0 -0 2.76513 PRESSURE: 1304600 -11708.8 334.614 377.729 334.614 -11788.8 186.448 388.044 168.355 -13682.1 GPRESSURE: 1304600 590.548 264.646 204.114 205.217 733.945 69.1998 260.418 8.10157 -1430.65 PRESSAVG: 1304600 577.997 63.6214 76.0815 63.6214 629.875 -50.1973 85.8485 -65.303 -1227.5 GPRESSAVG: 1304600 581.407 56.3815 76.5188 58.0618 626.86 -52.6462 83.5727 -60.4829 -1230.63 ENERGY: 1304600 6472.2335 12297.6827 4955.2962 246.0158 -113759.7356 1235.3846 2.6530 0.0000 35577.7810 -52972.6888 311.7104 -88550.4698 -52789.7777 310.3764 -12393.2454 -35.3871 454327.0712 -6.5412 -7.4534 SMD 1304700 -15.9013 -7.05752 -7.74808 0 -0 27.472 PRESSURE: 1304700 -10909.2 -138.934 382.186 -138.934 -11705.5 114.845 385.183 101.483 -13092.6 GPRESSURE: 1304700 1194.4 -74.5224 161.011 -37.7213 613.626 116.857 113.325 163.235 -1024.21 PRESSAVG: 1304700 729.271 -9.54621 128.462 -9.54621 696.824 -0.374455 134.203 -22.2225 -1416.26 GPRESSAVG: 1304700 718.578 -17.1047 137.847 -6.32894 695.736 1.08514 129.034 -27.1309 -1413.22 ENERGY: 1304700 6481.3196 12390.9950 4999.3338 226.6191 -113730.5469 1351.0319 1.6531 0.0000 35343.0232 -52936.5712 309.6536 -88279.5944 -52744.9092 310.7825 -11902.4503 261.2730 454505.9700 3.2782 0.3646 SMD 1304800 -15.3556 -7.19677 -7.72108 0 -0 17.7456 PRESSURE: 1304800 -11911 -32.4782 321.642 -32.4782 -11466.2 -229.683 331.725 -241.357 -13138.3 GPRESSURE: 1304800 424.215 -4.88904 195.75 -82.197 633.449 -204.027 141.515 -149.33 -1168.8 PRESSAVG: 1304800 716.382 1.11247 56.8507 1.11247 571.443 -51.9244 63.1402 -61.3801 -1372.03 GPRESSAVG: 1304800 727.447 9.39891 56.8103 6.42482 571.242 -54.6147 72.9324 -61.8941 -1370.4 ENERGY: 1304800 6387.2083 12461.9788 4930.6006 253.7415 -113692.5150 1321.2688 1.3601 0.0000 35446.7618 -52889.5951 310.5625 -88336.3570 -52698.2533 310.5808 -12171.8169 -37.0465 455046.8468 -28.0670 -23.9038 SMD 1304900 -15.1552 -7.53495 -7.36184 0 0 -107.401 PRESSURE: 1304900 -11782.1 455.533 -180.64 455.533 -11361.3 -292.095 -162.555 -298.264 -13699.7 GPRESSURE: 1304900 238.8 190.03 -62.2363 -49.0776 295.02 -167.684 -188.515 -215.324 -1816.84 PRESSAVG: 1304900 574.094 63.6835 63.9913 63.6835 667.148 37.0047 78.093 27.3099 -1263.47 GPRESSAVG: 1304900 574.841 72.7647 57.259 53.9102 666.954 36.3863 75.3536 26.7166 -1266.97 ENERGY: 1304900 6422.1701 12308.6368 4969.3227 236.4186 -112897.4898 847.9329 2.1860 0.0000 35174.8922 -52935.9306 308.1805 -88110.8228 -52753.1508 309.5762 -12281.0186 -427.6723 456829.8240 -7.4106 -8.3905 SMD 1305000 -15.1346 -7.94341 -7.15939 0 0 -178.079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1305000 -12198.5 521.956 512.058 521.956 -11284.8 -556.717 521.749 -563.426 -13328.6 GPRESSURE: 1305000 452.118 66.6704 246.425 248.449 813.911 -194.21 274.725 -365.353 -1141.49 PRESSAVG: 1305000 499.568 93.568 42.2014 93.568 766.583 21.3325 54.6631 11.7718 -1207.79 GPRESSAVG: 1305000 494.903 88.8533 45.9792 96.1625 771.492 13.3066 60.6032 8.32163 -1210.59 TIMING: 1305000 CPU: 1052, 0.0229446/step Wall: 1052, 0.0229446/step, 37.9478 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1305000 6552.2672 12326.1070 4943.0911 241.1016 -113843.8919 1470.3864 2.5111 0.0000 35317.8187 -52990.6088 309.4328 -88308.4275 -52808.9995 309.9540 -12270.6410 41.5118 454079.5766 19.4531 18.6028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1305000 WRITING COORDINATES TO DCD FILE AT STEP 1305000 WRITING COORDINATES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART VELOCITIES SMD 1305100 -15.1544 -7.9584 -7.33235 0 0 -118.342 PRESSURE: 1305100 -11865.4 210.506 -49.198 210.506 -11157.6 29.5574 -37.396 16.303 -13680.7 GPRESSURE: 1305100 727.9 176.232 -11.8166 82.342 979.88 -10.5348 24.9721 31.0721 -1233.67 PRESSAVG: 1305100 596.804 53.9009 126.93 53.9009 764.956 -113.568 136.645 -125.067 -1391.99 GPRESSAVG: 1305100 591.581 41.4435 132.725 71.6022 766.376 -113.279 131.409 -119.001 -1378.38 ENERGY: 1305100 6480.2923 12332.1277 4999.4512 245.4030 -113740.6463 1409.1088 2.6621 0.0000 35401.7895 -52869.8119 310.1685 -88271.6013 -52693.2616 310.8094 -12234.5457 158.0369 454197.4259 -10.0782 -6.8085 SMD 1305200 -15.065 -7.88109 -7.36118 0 0 -108.673 PRESSURE: 1305200 -11696.5 254.385 51.9517 254.385 -11130.5 34.5774 66.0579 24.5808 -13080.9 GPRESSURE: 1305200 865.335 213.066 -26.6173 140.386 1031.33 78.6878 82.6422 -175.78 -1053.16 PRESSAVG: 1305200 582.302 36.1897 120.392 36.1897 782.881 22.2037 133.583 10.4126 -1426.19 GPRESSAVG: 1305200 589.624 37.7681 124.158 21.5179 775.483 36.176 140.332 11.5209 -1426.98 ENERGY: 1305200 6410.2938 12268.7842 4944.3491 253.6715 -113834.6639 1519.7984 1.9672 0.0000 35438.7862 -52997.0135 310.4926 -88435.7998 -52812.1422 310.2948 -11969.2717 281.1661 454869.4857 -20.3347 -20.6252 SMD 1305300 -14.8481 -7.74543 -7.63816 0 0 -12.7975 PRESSURE: 1305300 -12076.6 108.096 -148.767 108.096 -12254.1 439.268 -139.678 428.009 -13858.8 GPRESSURE: 1305300 488.432 -40.6132 -294.114 -94.9715 140.046 331.221 31.5762 196.432 -1617.8 PRESSAVG: 1305300 649.803 57.6106 72.0867 57.6106 711.94 64.782 83.8098 54.7101 -1302.52 GPRESSAVG: 1305300 642.991 67.5475 55.8816 51.4113 727.611 64.5315 73.6612 51.7078 -1313.25 ENERGY: 1305300 6488.2717 12297.0704 5049.5026 261.3569 -113673.0711 1290.7833 0.9567 0.0000 35198.4041 -53086.7253 308.3865 -88285.1295 -52895.4850 309.4532 -12729.8484 -329.7736 455078.0994 19.7412 19.1185 SMD 1305400 -14.6626 -7.05185 -7.26561 0 0 -142.566 PRESSURE: 1305400 -11259.5 47.4634 348.29 47.4634 -11406 34.2237 352.478 27.1162 -13195.4 GPRESSURE: 1305400 993.35 113.304 337.465 122.654 945.423 142.582 274.166 -11.3883 -907.583 PRESSAVG: 1305400 633.883 50.9269 121.673 50.9269 609.098 6.60304 126.909 -4.17588 -1250.8 GPRESSAVG: 1305400 628.063 61.0377 134.092 53.9668 600.695 -3.08629 137.318 -6.64871 -1244.81 ENERGY: 1305400 6409.0227 12259.5732 4997.0545 243.3737 -113582.9472 1331.1802 0.9434 0.0000 35235.1869 -53106.6127 308.7088 -88341.7995 -52915.6295 308.8142 -11953.6322 343.7301 454661.6411 -2.6064 -5.3522 SMD 1305500 -14.2654 -7.17977 -6.7939 0 0 -306.785 PRESSURE: 1305500 -11675.9 -24.5852 321.651 -24.5852 -12007.2 30.157 334.81 41.5636 -14042.8 GPRESSURE: 1305500 217.319 23.2961 294.983 147.171 174.341 133.642 253.847 68.3768 -1785.37 PRESSAVG: 1305500 608.765 64.154 126.248 64.154 612.12 32.8034 132.481 35.3693 -1235.7 GPRESSAVG: 1305500 620.006 54.4876 126.417 74.104 607.246 33.7439 123.281 40.7043 -1246.71 ENERGY: 1305500 6408.4460 12371.0316 4984.6998 235.1626 -113459.8349 1154.3168 2.2255 0.0000 35173.3449 -53130.6076 308.1670 -88303.9524 -52942.8622 309.3187 -12575.2898 -464.5688 454855.0513 -4.9377 -6.4850 SMD 1305600 -13.7961 -7.88223 -7.15883 0 0 -180.357 PRESSURE: 1305600 -11190.6 -0.569767 -19.5796 -0.569767 -11346.1 -55.5654 -8.12435 -47.6332 -13893.5 GPRESSURE: 1305600 1104.06 -54.1252 47.6863 2.30488 753.949 -23.279 74.1961 -54.0681 -1373.35 PRESSAVG: 1305600 646.162 11.2347 57.4344 11.2347 641.736 -97.3125 71.5271 -87.7743 -1280.22 GPRESSAVG: 1305600 645.156 11.9112 49.1189 8.58492 643.94 -94.185 80.8796 -88.9676 -1273.03 ENERGY: 1305600 6354.7174 12256.8856 5011.5055 241.2295 -113929.4497 1596.3247 1.9023 0.0000 35318.9218 -53147.9629 309.4424 -88466.8847 -52960.2092 309.4154 -12143.4078 161.5510 454255.8216 2.5611 5.3540 SMD 1305700 -13.586 -8.14179 -7.64054 0 0 -13.3598 PRESSURE: 1305700 -10980.8 -84.4791 -137.143 -84.4791 -11155.7 -33.9394 -127.657 -38.8627 -13382.8 GPRESSURE: 1305700 1038.47 13.432 21.7416 -76.1431 1083.84 -35.2281 200.522 93.5282 -1166.3 PRESSAVG: 1305700 602.463 19.4941 27.5636 19.4941 737.632 -117.55 36.379 -114.524 -1318.22 GPRESSAVG: 1305700 606.729 28.6299 34.8043 11.387 734.755 -120.081 27.9041 -111.709 -1320.43 ENERGY: 1305700 6304.3219 12281.8057 5064.9819 246.8582 -113553.7870 1324.6661 0.8629 0.0000 35155.5937 -53174.6965 308.0114 -88330.2902 -52991.1318 309.3330 -11839.7377 318.6694 455508.6043 7.2907 7.0187 SMD 1305800 -13.6768 -7.86012 -7.6231 0 0 -19.7684 PRESSURE: 1305800 -11502.6 80.1348 163.381 80.1348 -11627.8 4.41795 177.246 -1.17599 -13346.1 GPRESSURE: 1305800 761.989 133.856 160.342 36.4032 758.744 -5.14142 137.681 35.3185 -1242.04 PRESSAVG: 1305800 498.259 9.325 52.2763 9.325 706.663 19.7725 63.4104 15.1562 -1277.38 GPRESSAVG: 1305800 492.067 -3.82888 38.5278 13.761 706.769 14.0424 62.8237 13.8249 -1274.68 ENERGY: 1305800 6342.6687 12455.2488 5037.0212 252.7659 -113939.9514 1550.1656 2.2668 0.0000 35167.3268 -53132.4876 308.1142 -88299.8144 -52949.1098 308.9251 -12158.8237 92.8972 455917.2879 -24.1514 -25.2805 SMD 1305900 -14.9417 -7.44477 -6.81151 0 0 -302.057 PRESSURE: 1305900 -11747.5 326.401 275.004 326.401 -11193.2 114.518 291.902 95.9812 -13392.4 GPRESSURE: 1305900 547.273 95.9724 162.989 72.1231 779.813 152.428 199.768 19.7165 -1572.97 PRESSAVG: 1305900 582.644 42.6875 83.5644 42.6875 783.386 29.479 98.7126 15.3742 -1277.7 GPRESSAVG: 1305900 587.419 32.2047 97.8779 37.5345 776.825 32.4381 93.633 17.7366 -1280.44 ENERGY: 1305900 6422.0987 12361.6397 4989.3866 242.4721 -113768.0154 1237.4719 1.5814 0.0000 35444.3211 -53069.0439 310.5411 -88513.3651 -52881.5996 309.6797 -12111.0623 -81.9625 456565.6948 29.4430 27.9329 SMD 1306000 -15.38 -7.28796 -6.79227 0 0 -309.088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1306000 -11851.7 422.069 -427.902 422.069 -11615.2 -427.381 -409.758 -444.309 -13255.2 GPRESSURE: 1306000 290.71 95.3169 -351.679 162.646 452.945 -380.074 -284.933 -137.126 -1221.64 PRESSAVG: 1306000 542.314 91.969 6.22851 91.969 651.584 -47.5917 22.0238 -65.2416 -1175.64 GPRESSAVG: 1306000 542.714 97.0538 9.93898 97.0174 662.087 -39.5531 27.5617 -65.7651 -1177.22 TIMING: 1306000 CPU: 1074.96, 0.0229641/step Wall: 1074.96, 0.0229641/step, 37.9737 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1306000 6396.5476 12321.0214 4958.6318 236.2901 -113804.5835 1504.2723 1.9702 0.0000 35253.7174 -53132.1327 308.8711 -88385.8501 -52946.1150 310.0712 -12240.7081 -159.3267 456167.3317 6.0879 9.1922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1306000 WRITING COORDINATES TO DCD FILE AT STEP 1306000 WRITING COORDINATES TO RESTART FILE AT STEP 1306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1306000 FINISHED WRITING RESTART VELOCITIES SMD 1306100 -15.085 -7.61159 -7.20484 0 0 -166.111 PRESSURE: 1306100 -11435.9 32.1422 -9.58822 32.1422 -11284.5 -122.55 5.34791 -129.458 -13017 GPRESSURE: 1306100 1011.4 81.6986 -58.6236 44.6322 917.951 -49.1246 60.2991 -337.547 -820.147 PRESSAVG: 1306100 668.433 115.526 -5.03785 115.526 551.06 -57.7203 16.254 -71.135 -1319.16 GPRESSAVG: 1306100 669.121 114.014 -9.68737 123.339 548.481 -69.4349 20.7072 -67.5266 -1318.55 ENERGY: 1306100 6385.1511 12225.2650 5069.4825 234.6194 -113783.3313 1414.7280 1.6574 0.0000 35271.2099 -53181.2179 309.0244 -88452.4278 -53004.0126 309.8243 -11912.4554 369.7357 456468.6208 -33.2231 -33.6499 SMD 1306200 -14.7156 -7.29449 -7.38661 0 0 -103.313 PRESSURE: 1306200 -11650 -87.4426 -15.0978 -87.4426 -11497.6 -77.8197 4.98568 -91.8019 -13312.2 GPRESSURE: 1306200 842.979 44.36 115.21 107.21 745.98 -157.797 -31.6859 -203.03 -1004.84 PRESSAVG: 1306200 641.407 0.877833 -79.9891 0.877833 619.712 -0.915584 -60.8184 -11.9678 -1247.77 GPRESSAVG: 1306200 644.403 10.3231 -81.7334 -7.83435 622.817 3.23211 -58.8453 -10.9706 -1248.41 ENERGY: 1306200 6371.9400 12287.7854 4993.8667 238.2251 -113993.3896 1535.0887 2.2669 0.0000 35352.7657 -53211.4510 309.7389 -88564.2167 -53027.3293 309.3526 -12153.2752 194.7066 454623.0815 4.4482 6.2691 SMD 1306300 -14.6643 -7.07149 -7.73044 0 -0 15.7844 PRESSURE: 1306300 -11785.8 367.052 -437.991 367.052 -12056.2 -168.143 -417.596 -173.642 -13434.3 GPRESSURE: 1306300 264.964 266.104 -170.78 392.47 -46.6021 -136.918 -223.591 -128.847 -1633.51 PRESSAVG: 1306300 655.664 40.7425 -72.6355 40.7425 594.448 -40.8165 -51.9096 -50.0797 -1247.53 GPRESSAVG: 1306300 652.353 45.4367 -74.5117 36.8735 592.193 -35.1314 -66.7435 -53.1358 -1248.51 ENERGY: 1306300 6345.3712 12344.0674 4984.8008 231.9926 -113379.0125 1112.2340 1.8004 0.0000 35084.4847 -53274.2614 307.3884 -88358.7461 -53076.6575 309.0973 -12425.4262 -471.7157 456556.6518 0.8603 -1.3215 SMD 1306400 -14.6896 -7.23567 -7.12829 0 0 -193.745 PRESSURE: 1306400 -11555.1 -13.6478 -552.738 -13.6478 -11970.4 -412.536 -534.937 -418.086 -13294.1 GPRESSURE: 1306400 924.269 -48.997 -486.617 169.028 476.519 -280.464 -121.072 -410.506 -1265.67 PRESSAVG: 1306400 625.934 109.914 -147.8 109.914 551.234 -128.195 -128.937 -133.774 -1224.47 GPRESSAVG: 1306400 626.638 101.881 -145.392 110.33 551.348 -121.977 -123.33 -135.352 -1221.15 ENERGY: 1306400 6402.3776 12230.7776 4937.6198 219.0445 -113486.0739 1150.6495 1.5597 0.0000 35281.6765 -53262.3688 309.1161 -88544.0453 -53077.7410 308.1924 -12273.1876 45.0384 455483.9799 -15.7687 -14.3882 SMD 1306500 -14.8683 -7.48276 -6.73839 0 0 -329.544 PRESSURE: 1306500 -12023.1 158.589 262.297 158.589 -12393.6 -210.404 282.571 -219.812 -13767.1 GPRESSURE: 1306500 328.95 124.088 455.426 -8.64438 28.6709 -29.7309 350.72 -58.7199 -1651.24 PRESSAVG: 1306500 709.345 -8.3194 -130.1 -8.3194 596.947 -114.066 -109.186 -118.668 -1228.02 GPRESSAVG: 1306500 706.198 -6.89919 -131.749 -12.6385 598.427 -123.302 -103.411 -115.417 -1229.23 ENERGY: 1306500 6335.5731 12191.3236 5020.8026 225.8485 -113297.2226 1016.6293 2.1828 0.0000 35203.5258 -53301.3368 308.4314 -88504.8626 -53112.0570 308.8733 -12727.9246 -431.2060 455276.8210 26.0907 25.1306 SMD 1306600 -14.8782 -7.69179 -7.1017 0 0 -203.679 PRESSURE: 1306600 -11165.7 193.628 72.4075 193.628 -11482.4 105.21 90.6514 97.3442 -13013.6 GPRESSURE: 1306600 860.218 -101.382 114.275 110.587 952.233 142.604 83.3799 217.022 -914.208 PRESSAVG: 1306600 623.809 19.6832 -10.3621 19.6832 598.884 -51.4327 8.39079 -57.1926 -1196.98 GPRESSAVG: 1306600 614.514 7.22248 -3.85114 30.6981 594.952 -40.5517 5.46533 -69.5554 -1197.83 ENERGY: 1306600 6317.1882 12264.4866 4983.9228 258.7929 -113695.0436 1399.5378 2.8450 0.0000 35238.9338 -53229.3365 308.7416 -88468.2703 -53036.9717 308.6497 -11887.2300 299.4142 454683.0925 8.5716 3.8797 SMD 1306700 -14.9414 -7.85701 -7.38731 0 0 -104.804 PRESSURE: 1306700 -11792.7 483.595 123.586 483.595 -10984.2 106.577 132.133 105.279 -12878.8 GPRESSURE: 1306700 611.593 339.732 -18.2106 322.091 947.133 72.706 37.1622 74.1586 -1036.46 PRESSAVG: 1306700 556.876 44.9165 -48.2405 44.9165 622.389 -7.20514 -35.4101 -11.4915 -1161.84 GPRESSAVG: 1306700 567.55 50.144 -60.5783 44.6967 621.408 -11.4123 -36.1502 -0.235715 -1163.55 ENERGY: 1306700 6289.1929 12186.1478 5029.4516 253.9842 -113293.6724 1170.7730 2.2984 0.0000 35134.2497 -53227.5747 307.8244 -88361.8244 -53043.0498 308.5216 -11885.2300 174.0878 455722.8803 5.8066 8.4685 SMD 1306800 -15.1325 -7.72413 -7.9345 0 -0 84.9373 PRESSURE: 1306800 -12444.1 -225.474 84.4511 -225.474 -12049.6 -95.8882 91.9956 -107.549 -14017.3 GPRESSURE: 1306800 -77.9694 -271.19 -58.1539 -176.289 247.513 -98.8552 51.2963 -195.381 -2062.68 PRESSAVG: 1306800 563.297 34.2644 -17.5631 34.2644 682.597 -26.9266 -10.6019 -32.5814 -1269.18 GPRESSAVG: 1306800 571.439 45.6548 -6.40172 28.2046 679.672 -35.6762 -16.6774 -36.1889 -1260.65 ENERGY: 1306800 6434.7885 12286.9669 4957.2802 256.5702 -113720.0624 1134.0056 2.3278 0.0000 35368.8433 -53279.2798 309.8798 -88648.1231 -53094.4526 308.7621 -12836.9950 -631.0464 455584.1922 -7.7609 -3.1800 SMD 1306900 -15.367 -7.66243 -7.89348 0 -0 70.3391 PRESSURE: 1306900 -11034.4 84.1379 -105.056 84.1379 -11300.2 158.334 -101.867 138.975 -12954.9 GPRESSURE: 1306900 1131.97 -73.1148 -102.792 -138.28 1072.58 96.2544 173.921 60.5609 -712.171 PRESSAVG: 1306900 555.444 91.555 -86.9654 91.555 700.807 64.3542 -82.9326 50.6645 -1176.48 GPRESSAVG: 1306900 535.424 80.9868 -83.8115 92.0308 717.154 76.9526 -69.8147 43.8869 -1178.7 ENERGY: 1306900 6276.9135 12206.7164 5018.8937 236.6132 -113661.9851 1287.4772 2.0560 0.0000 35414.8430 -53218.4719 310.2828 -88633.3150 -53026.5006 309.6509 -11763.1673 497.4616 454920.5794 26.5907 24.6259 SMD 1307000 -15.2365 -7.58084 -7.61397 0 0 -27.106 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1307000 -12440.6 108.003 -336.94 108.003 -12706.9 -355.162 -329.705 -370.77 -14072.5 GPRESSURE: 1307000 87.2517 84.6941 -197.748 159.411 -221.7 -187.219 -191.637 -153.838 -1958.22 PRESSAVG: 1307000 516.265 51.3333 -34.0154 51.3333 543.768 -19.7506 -26.9583 -40.9689 -1157.48 GPRESSAVG: 1307000 536.055 56.9419 -30.5917 61.7594 536.009 -30.7797 -20.1385 -38.9798 -1162.77 TIMING: 1307000 CPU: 1097.83, 0.0228676/step Wall: 1097.83, 0.0228676/step, 37.8077 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1307000 6423.5835 12266.1416 5009.8855 229.9614 -113313.6545 1020.3972 1.4564 0.0000 35214.4590 -53147.7699 308.5272 -88362.2289 -52965.2091 309.3970 -13073.3356 -697.5578 455491.0757 -32.4823 -30.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1307000 WRITING COORDINATES TO DCD FILE AT STEP 1307000 WRITING COORDINATES TO RESTART FILE AT STEP 1307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1307000 FINISHED WRITING RESTART VELOCITIES SMD 1307100 -15.326 -7.43552 -6.79499 0 0 -311.965 PRESSURE: 1307100 -11383.1 -65.9111 -436.18 -65.9111 -11259 55.8551 -426.177 45.6534 -13535.7 GPRESSURE: 1307100 981.656 -72.8756 -62.213 69.1016 1020.2 132.631 -193.126 244.112 -1145.84 PRESSAVG: 1307100 718.519 -54.1025 -182.18 -54.1025 607.105 5.0172 -173.665 -8.17796 -1254.76 GPRESSAVG: 1307100 713.327 -57.9235 -180.239 -49.1381 602.259 12.3765 -187.549 8.90023 -1242.13 ENERGY: 1307100 6386.0743 12285.4506 5011.8977 260.1629 -113666.9839 1361.0509 1.3115 0.0000 35249.2046 -53111.8315 308.8316 -88361.0360 -52928.0764 309.2550 -12059.2718 285.3380 455467.9838 23.6225 24.4838 SMD 1307200 -14.9062 -7.38852 -6.81836 0 0 -304.192 PRESSURE: 1307200 -11857.8 106.74 -343.221 106.74 -11670.5 -84.3136 -336.254 -96.6237 -13829.6 GPRESSURE: 1307200 544.089 112.584 -11.2437 248.272 632.574 -212.982 -20.6945 -159.546 -1259.53 PRESSAVG: 1307200 690.561 -49.0994 -56.5878 -49.0994 529.273 8.62346 -45.9832 -4.29285 -1259.62 GPRESSAVG: 1307200 683.195 -51.2404 -71.0666 -56.5745 526.697 8.33164 -39.8168 -18.3927 -1265.1 ENERGY: 1307200 6381.0452 12326.0861 5041.2223 260.3550 -113553.1344 1333.1897 1.2194 0.0000 35074.1452 -53135.8714 307.2978 -88210.0166 -52954.5523 308.9208 -12452.6339 -27.6224 455029.6630 -13.2628 -18.4040 LDB: ============= START OF LOAD BALANCING ============== 1110.05 LDB: ============== END OF LOAD BALANCING =============== 1110.05 SMD 1307300 -14.75 -7.29346 -7.1304 0 0 -196.139 PRESSURE: 1307300 -11601.1 -237.696 56.5713 -237.696 -11377.1 235.947 70.6962 219.529 -13791.1 GPRESSURE: 1307300 709.348 100.518 151.139 -130.546 667.195 -64.676 78.2782 54.7661 -1423.79 PRESSAVG: 1307300 779.255 -17.9762 -0.118094 -17.9762 712.936 27.0511 10.1282 15.6317 -1409.43 GPRESSAVG: 1307300 771.376 -11.3542 6.89517 -29.0115 715.862 19.2841 -3.37399 12.0911 -1409.38 ENERGY: 1307300 6350.7908 12289.0557 5065.2866 240.3362 -113414.7526 1052.4649 1.9844 0.0000 35322.3144 -53092.5195 309.4722 -88414.8338 -52906.2293 309.6634 -12256.4340 -15.7506 454889.1661 27.5857 25.9520 LDB: ============= START OF LOAD BALANCING ============== 1112.36 LDB: TIME 1112.36 LOAD: AVG 1.4926 MAX 1.5571 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21273 LDB: TIME 1112.36 LOAD: AVG 1.4926 MAX 1.5571 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21273 LDB: ============== END OF LOAD BALANCING =============== 1112.36 SMD 1307400 -15.1045 -7.29525 -7.47632 0 0 -76.3144 PRESSURE: 1307400 -11691.8 96.6028 51.6126 96.6028 -11129.5 -55.9431 66.7106 -74.8587 -13218.1 GPRESSURE: 1307400 406.836 192.302 -1.68127 190.548 452.637 -78.8148 193.393 -7.33245 -1423.05 PRESSAVG: 1307400 731.961 64.0993 60.8798 64.0993 686.058 24.4203 76.2688 3.83723 -1423.4 GPRESSAVG: 1307400 742.133 61.5239 55.9066 72.3417 682.647 34.549 87.6381 10.1425 -1435.9 ENERGY: 1307400 6372.9346 12389.2825 5034.4114 249.3297 -113326.1006 1102.2224 2.0504 0.0000 35118.0298 -53057.8397 307.6823 -88175.8695 -52878.7695 309.4561 -12013.1443 -187.8607 455155.1660 -1.7923 -3.7079 SMD 1307500 -15.4766 -7.21388 -7.7923 0 -0 33.1071 PRESSURE: 1307500 -11334 113.63 21.3282 113.63 -11278.1 300.006 40.7768 282.199 -13804.4 GPRESSURE: 1307500 899.789 187.615 79.8628 175.595 722.685 208.196 258.694 177.04 -1421.59 PRESSAVG: 1307500 707.959 1.30351 14.0638 1.30351 647.475 -8.10437 30.7875 -23.2056 -1381.93 GPRESSAVG: 1307500 709.726 4.92645 9.59413 4.41877 658.946 -4.70332 31.8782 -21.5587 -1375.14 ENERGY: 1307500 6394.5873 12323.9174 4980.0215 246.2949 -113168.0396 1136.5368 2.0164 0.0000 35133.5421 -52951.1233 307.8182 -88084.6654 -52765.3693 309.7422 -12138.8156 66.9623 455467.0560 -8.8318 -2.1561 SMD 1307600 -15.311 -7.34529 -7.41263 0 0 -99.1371 PRESSURE: 1307600 -11512.4 -61.0544 124.965 -61.0544 -11464.2 -104.156 145.27 -124.019 -13797.2 GPRESSURE: 1307600 793.817 -50.8386 163.578 49.7603 915.148 -21.8705 83.0757 47.6756 -1465.83 PRESSAVG: 1307600 652.804 44.4468 -4.96756 44.4468 678.754 118.036 10.1316 98.2678 -1270.7 GPRESSAVG: 1307600 650.838 39.8743 -7.09524 38.2338 684.729 108.613 -1.30123 95.4027 -1258.33 ENERGY: 1307600 6364.2562 12320.2793 5020.6434 259.6145 -113234.5007 1193.5173 2.0311 0.0000 35152.0694 -52922.0895 307.9806 -88074.1589 -52738.6480 309.9187 -12257.9287 81.0468 455340.9300 20.2865 25.7464 SMD 1307700 -15.068 -7.58941 -7.28045 0 0 -145.404 PRESSURE: 1307700 -12040.2 -105.043 -202.288 -105.043 -11938.6 -178.748 -191.766 -203.599 -13558.8 GPRESSURE: 1307700 360.513 -50.2747 -30.2906 -76.9163 423.306 8.23601 42.7149 35.9382 -1343.99 PRESSAVG: 1307700 519.666 20.212 0.784511 20.212 682.239 69.7973 15.2781 49.4713 -1241.82 GPRESSAVG: 1307700 524.069 25.6391 5.83442 15.6541 675.481 67.7215 23.7016 51.1607 -1249.15 ENERGY: 1307700 6378.6732 12333.9330 5029.8939 246.5601 -113279.9966 892.6906 1.8441 0.0000 35454.5159 -52941.8857 310.6304 -88396.4017 -52756.7242 310.1835 -12512.5248 -186.7250 455185.6100 -13.3055 -16.5343 SMD 1307800 -15.2087 -7.96497 -7.56422 0 0 -47.1706 PRESSURE: 1307800 -11843.9 -35.2063 -340.718 -35.2063 -12047.3 -99.8942 -335.048 -115.473 -14032.9 GPRESSURE: 1307800 526.335 -151.147 -151.146 -194.71 314.223 46.7024 -198.386 0.209269 -1656.04 PRESSAVG: 1307800 630.064 -2.57631 -74.6163 -2.57631 634.086 -41.3556 -65.6023 -61.9258 -1281.14 GPRESSAVG: 1307800 629.989 -14.7873 -67.3226 1.46005 626.473 -39.4819 -79.9339 -59.9474 -1280.49 ENERGY: 1307800 6432.1759 12339.6341 4988.2181 238.2557 -113050.9110 970.5503 1.4610 0.0000 35233.1783 -52847.4376 308.6912 -88080.6159 -52661.6168 309.8978 -12641.3556 -271.8273 456646.9811 -5.6643 -8.0103 SMD 1307900 -15.3325 -7.54993 -7.54774 0 0 -53.24 PRESSURE: 1307900 -11658.5 390.227 -74.5632 390.227 -12077 153.69 -69.1437 150.932 -14397.4 GPRESSURE: 1307900 360.093 25.8511 -62.4573 279.738 419.349 98.2314 52.097 -6.43225 -1918 PRESSAVG: 1307900 696.162 65.8302 -111.991 65.8302 607.222 107.617 -109.85 98.2938 -1320.62 GPRESSAVG: 1307900 694.832 75.931 -119.574 65.6311 609.875 105.666 -88.5884 97.5643 -1327.78 ENERGY: 1307900 6389.7249 12289.5001 4979.4928 237.9136 -113306.3621 1105.4995 0.9131 0.0000 35476.6468 -52826.6714 310.8243 -88303.3182 -52637.1497 310.5918 -12710.9633 -379.5195 456507.9876 -5.7454 -7.6917 SMD 1308000 -15.6514 -7.26679 -7.59726 0 0 -36.3852 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1308000 -11305.3 508.186 27.0804 508.186 -11374.7 300.471 31.3994 296.306 -13077.9 GPRESSURE: 1308000 880.016 197.24 67.2755 311.884 615.311 177.932 193.666 90.7139 -1186.34 PRESSAVG: 1308000 729.297 80.5168 60.5563 80.5168 627.077 153.138 65.6146 149.778 -1391.56 GPRESSAVG: 1308000 719.419 76.8481 73.2168 91.3955 618.855 147.93 48.2971 149.447 -1386.54 TIMING: 1308000 CPU: 1120.78, 0.0229528/step Wall: 1120.78, 0.0229528/step, 37.9422 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1308000 6356.2813 12391.5213 5020.1908 239.5839 -113307.8575 1131.6655 0.4766 0.0000 35349.9898 -52818.1483 309.7146 -88168.1381 -52628.6506 310.6015 -11919.3039 102.9965 456850.5684 -11.7274 -16.0883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1308000 WRITING COORDINATES TO DCD FILE AT STEP 1308000 WRITING COORDINATES TO RESTART FILE AT STEP 1308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1308000 FINISHED WRITING RESTART VELOCITIES SMD 1308100 -15.4475 -7.65336 -7.64522 0 0 -20.0735 PRESSURE: 1308100 -11039.5 -35.1529 -219.868 -35.1529 -11209 207.17 -219.1 202.313 -13302.7 GPRESSURE: 1308100 1111.53 -30.0984 -101.295 -125.675 714.395 262.246 -14.0031 355.104 -1276.52 PRESSAVG: 1308100 599.461 122.515 35.1272 122.515 733.557 188.419 37.1138 183.799 -1377.83 GPRESSAVG: 1308100 606.688 125.855 23.1861 112.253 737.199 189.813 45.726 187.81 -1376.94 ENERGY: 1308100 6341.4702 12228.2263 5013.1902 240.8100 -113443.8106 1370.2006 0.4407 0.0000 35485.2554 -52764.2172 310.8997 -88249.4726 -52585.5761 310.1536 -11850.4072 183.1347 455213.1388 -14.9383 -11.0179 SMD 1308200 -15.5064 -7.56552 -7.65104 0 0 -18.398 PRESSURE: 1308200 -11565.5 336.84 -47.4981 336.84 -11223.3 272.593 -51.0013 272.977 -13037.4 GPRESSURE: 1308200 560.499 259.913 54.3432 107.389 488.423 124.797 17.6532 190.69 -1314.61 PRESSAVG: 1308200 644.994 96.7026 44.7338 96.7026 597.094 120.289 46.1001 119.357 -1194.65 GPRESSAVG: 1308200 646.882 102.869 43.9291 98.6309 601.821 109.183 44.415 117.108 -1197.19 ENERGY: 1308200 6407.6931 12333.8741 4997.1886 239.1689 -113422.0954 1322.4838 0.2488 0.0000 35367.3094 -52754.1287 309.8664 -88121.4381 -52570.9740 311.1018 -11942.0817 -88.5623 455522.5768 15.8131 17.1713 SMD 1308300 -15.6316 -7.67588 -7.59542 0 0 -38.0664 PRESSURE: 1308300 -11676.7 291.77 -243.209 291.77 -11045.5 292.002 -253.285 298.721 -12842.2 GPRESSURE: 1308300 825.959 83.1452 -176.025 161.316 795.836 312.382 -202.265 319.043 -913.96 PRESSAVG: 1308300 579.098 5.54779 0.668009 5.54779 575.107 141.242 -7.813 145.616 -1229.29 GPRESSAVG: 1308300 585.667 -0.508159 7.13853 5.11558 576.087 158.339 -15.0949 134.641 -1220.26 ENERGY: 1308300 6369.8489 12263.4966 4959.9662 240.5142 -113292.7600 1173.7480 0.7532 0.0000 35436.7376 -52847.6953 310.4747 -88284.4329 -52663.7591 310.6584 -11854.7914 235.9448 455683.0337 -25.0296 -19.5037 SMD 1308400 -15.2892 -7.4618 -7.1587 0 0 -190.129 PRESSURE: 1308400 -11578.9 -189.032 213.659 -189.032 -11647.8 430.609 221.325 437.124 -13725.2 GPRESSURE: 1308400 718.023 -117.821 144.137 -168.293 527.111 307.233 111.587 277.372 -1484.34 PRESSAVG: 1308400 591.259 -95.7695 6.325 -95.7695 542.707 250.404 3.98994 256.647 -1228.55 GPRESSAVG: 1308400 583.57 -99.0076 5.65732 -85.9529 551.436 250.263 -5.40958 269.959 -1230.04 ENERGY: 1308400 6399.0297 12233.4210 4993.1658 241.1420 -113194.7398 1121.4314 0.8246 0.0000 35362.4137 -52843.3116 309.8235 -88205.7253 -52650.8918 309.9198 -12317.3203 -79.7362 456160.0913 -31.5290 -31.6773 SMD 1308500 -15.4549 -7.42057 -6.72972 0 0 -339.503 PRESSURE: 1308500 -11364.9 -44.1151 -27.2663 -44.1151 -12038.1 319.265 -16.6266 326.226 -14250.6 GPRESSURE: 1308500 884.78 224.822 -19.8085 26.7872 450.445 102.288 154.163 245.249 -1699.35 PRESSAVG: 1308500 601.185 -9.30038 8.80082 -9.30038 696.306 95.3214 17.6926 101.32 -1251.97 GPRESSAVG: 1308500 599.553 7.25412 6.60789 -9.85955 688.135 90.3405 40.7813 86.3041 -1257.05 ENERGY: 1308500 6401.0203 12325.3914 4947.1929 230.3162 -113249.9273 1121.3246 0.9829 0.0000 35376.2114 -52847.4875 309.9444 -88223.6990 -52665.3832 309.8920 -12551.1767 -121.3750 456370.4171 15.1727 10.2117 SMD 1308600 -15.3031 -7.74116 -7.18382 0 0 -182.098 PRESSURE: 1308600 -11528.3 -302.695 -417.397 -302.695 -11980.6 276.215 -411.953 271.734 -13475.2 GPRESSURE: 1308600 622.96 -82.544 -254.473 -36.4626 263.64 317.11 -234.762 115.181 -1355.98 PRESSAVG: 1308600 706.017 -139.107 3.71416 -139.107 585.113 145.638 11.1396 147.774 -1285.96 GPRESSAVG: 1308600 699.914 -150.595 0.36845 -133.147 577.428 146.363 10.5741 159.843 -1283.83 ENERGY: 1308600 6366.3998 12282.7227 4991.2525 245.8021 -113178.0298 1019.8196 0.8058 0.0000 35453.0955 -52818.1318 310.6180 -88271.2273 -52632.9614 310.6327 -12328.0449 -156.4603 455873.4419 1.7235 -2.1613 SMD 1308700 -14.738 -7.97697 -7.61438 0 0 -32.8696 PRESSURE: 1308700 -11137.8 -385.452 113.98 -385.452 -12236.9 199.529 118.26 195.37 -13594.8 GPRESSURE: 1308700 704.287 57.1914 105.096 -18.6033 283.725 -109.343 147.677 -32.0363 -1475.91 PRESSAVG: 1308700 733.118 34.9136 7.77109 34.9136 484.699 169.938 11.3686 166.463 -1276.32 GPRESSAVG: 1308700 729.146 42.4996 14.7076 17.7854 488.738 168.019 -8.85591 161.456 -1279.71 ENERGY: 1308700 6388.8792 12279.6984 4965.4310 246.9695 -113384.7291 1228.6106 0.9554 0.0000 35415.1705 -52859.0145 310.2857 -88274.1850 -52670.4206 310.1866 -12323.1670 -162.6318 456558.6627 -19.5015 -20.6076 SMD 1308800 -14.7281 -8.26324 -7.48808 0 0 -77.0932 PRESSURE: 1308800 -10753.9 -215.48 48.8374 -215.48 -11290.7 550.856 57.9311 546.469 -13161.3 GPRESSURE: 1308800 1196.81 94.019 82.8788 41.9493 936.28 274.785 117.711 319.436 -960.046 PRESSAVG: 1308800 773.809 -3.48795 77.5567 -3.48795 530.038 163.176 87.6747 157.189 -1388.53 GPRESSAVG: 1308800 778.623 -21.7922 70.4872 3.85456 535.252 170.904 108.538 162.593 -1382.66 ENERGY: 1308800 6321.2972 12112.2806 4933.2462 225.4298 -113253.8127 1273.2437 1.4463 0.0000 35487.5513 -52899.3177 310.9199 -88386.8690 -52709.2545 310.5883 -11735.2954 391.0149 456304.8020 -28.2284 -22.9295 SMD 1308900 -15.5873 -8.5291 -7.20619 0 0 -175.368 PRESSURE: 1308900 -11803.9 -45.2879 272.852 -45.2879 -11997.8 432.729 284.341 426.768 -13869.3 GPRESSURE: 1308900 441.295 -84.7084 328.35 21.5062 239.82 350.97 176.227 331.936 -1849.32 PRESSAVG: 1308900 608.768 66.2555 -13.4546 66.2555 633.469 233.44 -3.29864 228.475 -1294.41 GPRESSAVG: 1308900 616.333 77.6792 -10.9788 58.8846 625.878 220.775 -4.91988 226.477 -1295.59 ENERGY: 1308900 6466.4526 12131.2961 4961.9205 262.6790 -113306.7841 1296.4520 1.0631 0.0000 35194.6600 -52992.2607 308.3537 -88186.9208 -52814.2272 309.8998 -12556.9957 -389.4025 457124.0732 -17.3900 -17.7942 SMD 1309000 -15.4121 -8.25936 -7.22975 0 0 -167.531 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1309000 -11766 43.2645 -29.835 43.2645 -11852 261.737 -16.34 249.164 -13259.6 GPRESSURE: 1309000 438.973 -74.1694 -33.7479 8.03802 621.092 300.633 -40.3037 326.041 -1324.45 PRESSAVG: 1309000 793.773 -60.6809 96.3702 -60.6809 654.579 237.41 106.439 226.621 -1318.12 GPRESSAVG: 1309000 790.372 -63.8562 96.1207 -61.1928 659.483 250.366 96.2842 229.216 -1321.33 TIMING: 1309000 CPU: 1143.66, 0.0228782/step Wall: 1143.66, 0.0228782/step, 37.8126 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1309000 6443.2454 12173.5717 4917.0997 257.8364 -113501.2674 1416.0634 1.1061 0.0000 35365.0084 -52927.3364 309.8462 -88292.3448 -52745.0931 309.9577 -12292.5453 -88.1297 457130.5983 43.4113 42.8431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1309000 WRITING COORDINATES TO DCD FILE AT STEP 1309000 WRITING COORDINATES TO RESTART FILE AT STEP 1309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1309000 FINISHED WRITING RESTART VELOCITIES SMD 1309100 -15.4545 -7.77736 -7.00176 0 0 -247.083 PRESSURE: 1309100 -10927.4 -208.263 163.495 -208.263 -11798.4 326.455 179.598 320.531 -13101 GPRESSURE: 1309100 1187.18 -67.9527 164.784 -48.9315 680.234 226.727 231.657 174.236 -1196.23 PRESSAVG: 1309100 670.489 -44.073 28.507 -44.073 746.977 117.418 45.3099 108.457 -1402.23 GPRESSAVG: 1309100 670.254 -41.5846 30.3521 -35.7235 745.775 112.489 36.0297 111.535 -1401.47 ENERGY: 1309100 6418.6178 12152.2810 4935.4607 249.4894 -113488.4698 1435.8811 0.8253 0.0000 35369.7100 -52926.2045 309.8874 -88295.9145 -52740.2256 309.8370 -11942.2501 223.7306 456666.4061 5.0798 4.8524 SMD 1309200 -15.5197 -7.34388 -7.28012 0 0 -150.727 PRESSURE: 1309200 -11337 -58.0255 189.8 -58.0255 -11494.8 -53.5427 198.06 -48.3532 -12919.7 GPRESSURE: 1309200 472.834 82.0346 122.955 57.4617 539.01 -307.904 196.539 -50.1098 -1099.29 PRESSAVG: 1309200 714.152 20.8597 150.019 20.8597 665.039 136.901 162.217 137.746 -1373.01 GPRESSAVG: 1309200 710.805 17.6395 148.482 14.4492 665.905 136.369 167.044 129.478 -1374.22 ENERGY: 1309200 6373.3177 12283.3467 4913.9914 235.9729 -113091.0251 1087.7588 0.8582 0.0000 35249.4203 -52946.3590 308.8335 -88195.7793 -52754.0069 309.9530 -11917.1616 -29.1490 456417.7033 2.0598 0.8291 SMD 1309300 -15.9005 -7.61271 -7.02891 0 0 -238.346 PRESSURE: 1309300 -11556 93.9047 399.136 93.9047 -11354.8 -27.9456 404.62 -29.7463 -12908.9 GPRESSURE: 1309300 737.827 60.5078 277.098 379.612 766.996 -52.1868 190.42 93.8108 -1045.18 PRESSAVG: 1309300 601.155 47.2452 155.5 47.2452 636.644 27.9474 161.577 28.2272 -1224.05 GPRESSAVG: 1309300 602.065 49.7119 155.124 52.0752 640.32 21.2106 163.029 31.6381 -1223.04 ENERGY: 1309300 6431.9517 12208.8881 5006.7624 234.5437 -113400.5079 1405.9601 1.9663 0.0000 35206.2230 -52904.2125 308.4550 -88110.4355 -52716.1537 309.5063 -11939.9300 153.2153 456848.4893 4.5829 6.4485 SMD 1309400 -15.2901 -8.21429 -7.65022 0 0 -22.8505 PRESSURE: 1309400 -11728.4 -175.701 371.343 -175.701 -11683 240.317 379.851 247.612 -13399 GPRESSURE: 1309400 567.21 -100.627 240.538 -197.477 622.369 185.124 152.851 224.325 -1408.74 PRESSAVG: 1309400 689.915 10.1962 119.331 10.1962 579.187 24.3923 127.009 28.5543 -1212.62 GPRESSAVG: 1309400 694.233 9.82136 111.35 8.01375 577.584 38.5735 132.633 35.464 -1215.44 ENERGY: 1309400 6287.0609 12242.2430 4979.6119 249.5380 -113270.0494 1186.1737 2.1865 0.0000 35383.1522 -52940.0832 310.0052 -88323.2354 -52743.7531 309.5133 -12270.1358 -73.0523 458307.8915 18.8276 18.7914 SMD 1309500 -15.0292 -8.37306 -7.98877 0 -0 94.4117 PRESSURE: 1309500 -11826.2 -148.728 21.8433 -148.728 -12672.9 74.9437 19.9667 82.6707 -13478.6 GPRESSURE: 1309500 242.709 -107.392 -53.2603 -87.8925 209.877 216.46 12.4214 62.0155 -1367.79 PRESSAVG: 1309500 585.263 30.8198 114.147 30.8198 534.126 73.8496 116.991 79.424 -1187.96 GPRESSAVG: 1309500 582.96 23.8057 126.685 27.7414 535.406 70.0405 116.687 60.3152 -1182.98 ENERGY: 1309500 6468.8438 12264.1544 4903.1442 246.8193 -113474.0724 1421.0254 2.5564 0.0000 35189.7669 -52977.7620 308.3109 -88167.5289 -52791.1652 309.5177 -12659.2468 -305.0683 457019.7512 -22.8570 -21.5394 SMD 1309600 -14.6464 -8.03707 -7.77213 0 -0 18.8049 PRESSURE: 1309600 -11420 144.536 -7.03416 144.536 -11375.4 93.8948 2.27919 98.8667 -12844.4 GPRESSURE: 1309600 884.483 67.2783 -102.467 124.113 890.766 -84.2344 119.408 192.379 -840.925 PRESSAVG: 1309600 689.196 191.199 48.1085 191.199 582.352 86.5519 53.0584 93.6407 -1224.95 GPRESSAVG: 1309600 685.228 190.898 39.5173 197.045 591.13 81.0519 62.673 104.262 -1225.38 ENERGY: 1309600 6426.4017 12293.5182 4963.0725 250.9991 -113351.6303 1306.0781 2.6525 0.0000 35174.4718 -52934.4363 308.1768 -88108.9081 -52756.3021 309.5421 -11879.9091 311.4413 456158.2914 15.5331 16.9941 SMD 1309700 -14.6042 -7.17814 -7.33901 0 0 -132.008 PRESSURE: 1309700 -11807.9 171.646 -45.5706 171.646 -11828.1 232.807 -31.4708 247.619 -13438.1 GPRESSURE: 1309700 447.051 94.3527 -59.1004 156.25 154.656 197.722 10.0907 68.3898 -1593.29 PRESSAVG: 1309700 617.954 160.626 2.69716 160.626 557.659 149.676 14.1681 159.46 -1239.7 GPRESSAVG: 1309700 625.535 161.947 1.20359 161.947 547.076 147.141 6.54283 159.643 -1242.36 ENERGY: 1309700 6377.3270 12194.1831 4978.8870 254.3032 -113248.7106 1219.2393 3.4102 0.0000 35351.0468 -52870.3139 309.7239 -88221.3607 -52685.6819 309.3791 -12358.0293 -330.5282 456093.1936 -21.3615 -23.2512 SMD 1309800 -14.6576 -7.11213 -6.7799 0 0 -326.586 PRESSURE: 1309800 -10808.5 42.8791 419.536 42.8791 -10419.5 226.337 429.155 237.504 -13070 GPRESSURE: 1309800 944.567 -11.8705 314.802 -57.5114 1333.76 315.102 232.405 235.908 -911.952 PRESSAVG: 1309800 657.603 26.5825 73.8911 26.5825 738.483 116.217 85.2113 127.717 -1371.7 GPRESSAVG: 1309800 660.193 16.1177 75.9565 29.7864 731.419 125.555 83.4711 129.303 -1373.58 ENERGY: 1309800 6250.0058 12355.9024 5005.1676 268.9330 -113225.0254 1107.6530 3.1891 0.0000 35284.6675 -52949.5071 309.1423 -88234.1746 -52761.9040 310.2208 -11432.6608 455.4589 455654.8240 8.1281 6.0121 SMD 1309900 -14.883 -7.54493 -6.74494 0 0 -339.077 PRESSURE: 1309900 -11478.2 78.6633 403.834 78.6633 -11218.7 96.2367 421.629 97.4148 -13400.9 GPRESSURE: 1309900 747.931 3.99851 384.702 60.7546 698.069 -53.7018 167.712 -55.4488 -1316.1 PRESSAVG: 1309900 698.411 -52.2909 132.161 -52.2909 714.747 84.3653 146.568 90.6257 -1378.87 GPRESSAVG: 1309900 696.247 -38.7077 128.646 -58.509 721.722 77.15 139.082 94.8259 -1369.98 ENERGY: 1309900 6344.5894 12253.1668 5020.6028 238.7954 -113231.4123 1180.0824 1.9051 0.0000 35225.3279 -52966.9426 308.6224 -88192.2705 -52776.0015 309.4598 -12032.6062 43.3003 456245.0443 11.4306 15.9968 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1310000 -15.0497 -8.41125 -7.27188 0 0 -156.37 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1310000 -11882.8 237.059 373.066 237.059 -11098.6 144.726 379.064 152.05 -13246.2 GPRESSURE: 1310000 497.941 103.011 99.8367 174.088 887.124 -53.1226 230.783 17.58 -1236.06 PRESSAVG: 1310000 676.068 -7.96185 113.326 -7.96185 705.984 92.7286 127.258 96.982 -1296.36 GPRESSAVG: 1310000 677.366 -15.8105 117.891 -0.195593 703.413 89.7529 139.404 91.9396 -1297.82 TIMING: 1310000 CPU: 1166.58, 0.0229136/step Wall: 1166.58, 0.0229136/step, 37.8648 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310000 6306.8041 12217.4629 4930.5637 248.1876 -113214.9426 1234.4691 2.3076 0.0000 35363.8921 -52911.2555 309.8364 -88275.1476 -52715.4156 309.4274 -12075.8602 49.6686 455532.1654 28.5637 27.6534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1310000 WRITING COORDINATES TO DCD FILE AT STEP 1310000 WRITING COORDINATES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART VELOCITIES SMD 1310100 -15.4566 -8.43528 -7.71698 0 0 -2.09199 PRESSURE: 1310100 -11463 119.772 111.111 119.772 -11653.3 -199.961 114.758 -192.889 -13981 GPRESSURE: 1310100 1057.44 110.232 -39.1129 40.0007 800.85 -109.012 -113.003 -283.448 -1485 PRESSAVG: 1310100 740.726 115.154 30.6454 115.154 636.179 47.3384 35.0515 52.5013 -1329.19 GPRESSAVG: 1310100 738.284 118.3 34.8994 109.366 639.017 55.7345 29.5773 48.978 -1327.85 ENERGY: 1310100 6400.0099 12122.4243 4987.7211 244.8325 -113175.4658 1078.6338 2.0358 0.0000 35372.5620 -52967.2464 309.9124 -88339.8084 -52786.6107 308.9507 -12365.7767 124.4304 455903.1714 15.9042 16.4837 SMD 1310200 -15.6157 -7.55805 -7.9 0 -0 61.1419 PRESSURE: 1310200 -11281.4 165.439 -37.8289 165.439 -12044.5 363.783 -31.1571 378.52 -13870 GPRESSURE: 1310200 975.152 45.8475 -7.91554 157.525 355.479 292.07 -45.5477 187.973 -1503.37 PRESSAVG: 1310200 838.866 95.147 102.988 95.147 622.464 54.8442 105.162 65.0308 -1535.28 GPRESSAVG: 1310200 838.64 94.578 98.4226 82.4 624.655 61.4611 113.636 70.7524 -1543.43 ENERGY: 1310200 6536.1406 12221.8066 4963.2864 236.0181 -113182.8870 1120.4305 2.7125 0.0000 35178.4998 -52923.9926 308.2121 -88102.4923 -52745.3305 308.8383 -12398.6282 -57.5806 456601.1361 -24.6510 -26.7128 SMD 1310300 -15.364 -7.56082 -7.75928 0 -0 11.9093 PRESSURE: 1310300 -11291 47.28 -318.243 47.28 -11633.8 241.34 -304.688 264.273 -13409.8 GPRESSURE: 1310300 697.343 -36.576 -42.7644 -128.808 570.174 221.516 -138.429 5.34088 -1248.53 PRESSAVG: 1310300 805.177 59.9343 46.0407 59.9343 659.941 108.491 58.2222 128.626 -1318.45 GPRESSAVG: 1310300 798.809 65.8634 55.1996 67.1767 653.565 103.971 54.6058 127.797 -1319.89 ENERGY: 1310300 6472.7322 12219.7987 5009.7740 245.2485 -113587.8729 1496.4482 3.2582 0.0000 35219.1672 -52921.4458 308.5684 -88140.6130 -52735.1660 309.9339 -12111.5465 6.3301 455530.7585 48.8898 44.1631 SMD 1310400 -15.0608 -7.61497 -7.93523 0 -0 72.6867 PRESSURE: 1310400 -11213.9 231.583 52.8786 231.583 -11520.9 270.244 62.6653 285.745 -13057.8 GPRESSURE: 1310400 591.913 118.169 202.516 160.994 521.851 280.282 149.392 116.069 -1084.22 PRESSAVG: 1310400 797.636 53.271 -24.7317 53.271 626.111 -102.305 -13.9497 -84.9613 -1347.93 GPRESSAVG: 1310400 798.912 52.6153 -35.6313 60.8817 625.379 -116.218 -14.7431 -86.7592 -1345.96 ENERGY: 1310400 6397.2083 12226.1870 5032.7101 248.8185 -112923.0805 1020.9884 1.9460 0.0000 35043.6046 -52951.6175 307.0303 -87995.2222 -52764.9267 309.2423 -11930.9030 9.8474 456439.7034 25.2708 26.1115 SMD 1310500 -14.7397 -7.92834 -8.09534 0 -0 127.96 PRESSURE: 1310500 -11048.7 140.362 -45.8793 140.362 -11441.9 -115.739 -24.4125 -107.405 -13531.7 GPRESSURE: 1310500 870.163 244.53 -53.828 111.041 679.706 -91.8917 19.3646 -88.5815 -1435.91 PRESSAVG: 1310500 716.042 -12.5233 -21.7017 -12.5233 670.057 -6.93975 -7.85068 6.18121 -1430.22 GPRESSAVG: 1310500 713.13 -12.1146 -16.4978 -21.6235 672.154 11.212 -15.8339 1.92454 -1426.88 ENERGY: 1310500 6465.9235 12291.2823 4974.2634 249.6146 -113157.0147 1129.2249 2.9949 0.0000 35102.0898 -52941.6214 307.5427 -88043.7111 -52761.2706 309.1983 -12007.4188 37.9866 455791.6539 -14.7083 -13.8669 SMD 1310600 -14.2894 -8.36105 -7.33994 0 0 -134.809 PRESSURE: 1310600 -10921.9 -107.493 317.664 -107.493 -11700 -69.6329 335.064 -66.8339 -13017.4 GPRESSURE: 1310600 1093.58 -85.9243 381.994 -64.6957 498.902 -228.505 211.131 -166.632 -1191.21 PRESSAVG: 1310600 788.043 55.4039 46.9636 55.4039 578.542 -23.6746 67.8643 -16.812 -1352.2 GPRESSAVG: 1310600 799.612 47.5169 47.0727 60.8411 583.836 -26.4453 75.2056 -12.6829 -1360.83 ENERGY: 1310600 6390.0082 12140.3490 4897.5995 234.8770 -113173.9640 1101.7596 1.7791 0.0000 35420.0718 -52987.5200 310.3286 -88407.5918 -52796.2197 309.7207 -11879.8054 133.7567 455692.6232 4.7939 7.5402 SMD 1310700 -14.5414 -7.87914 -7.15973 0 0 -197.762 PRESSURE: 1310700 -11939.7 86.2758 -123.569 86.2758 -11847.7 35.2105 -109.782 42.429 -13289.2 GPRESSURE: 1310700 160.625 278.803 110.048 159.939 -75.9174 -114.081 -102.108 -106.883 -1516.67 PRESSAVG: 1310700 752.982 -7.2112 80.6457 -7.2112 494.155 -90.4161 92.2047 -84.8393 -1228.07 GPRESSAVG: 1310700 749.904 -11.8035 82.3912 -7.67421 484.847 -93.1757 90.6799 -80.8974 -1224.34 ENERGY: 1310700 6401.9270 12338.6912 5039.1072 242.9055 -112681.9136 715.6424 0.6941 0.0000 34839.8127 -53103.1335 305.2448 -87942.9462 -52918.9709 308.0611 -12358.8255 -477.3211 457132.9438 6.3557 3.4689 SMD 1310800 -15.363 -8.02791 -6.77378 0 0 -332.186 PRESSURE: 1310800 -11820.6 214.58 -35.1153 214.58 -11968 -234.344 -29.7642 -212.214 -13655.5 GPRESSURE: 1310800 827.97 319.768 -65.404 48.6617 499.044 -319.529 48.0337 -154.969 -1299.3 PRESSAVG: 1310800 761.704 102.798 26.6549 102.798 585.469 -55.754 37.4433 -43.4158 -1295.59 GPRESSAVG: 1310800 769.366 117.361 15.8621 104.038 595.525 -60.1166 33.8421 -51.3015 -1288.85 ENERGY: 1310800 6350.4281 12152.1334 4918.3754 255.1337 -113251.4025 1256.3272 1.4925 0.0000 35287.0277 -53030.4845 309.1630 -88317.5122 -52838.0970 308.6582 -12481.3679 9.2372 455431.7071 17.1931 25.3476 SMD 1310900 -15.7579 -8.341 -6.96056 0 0 -267.648 PRESSURE: 1310900 -12009.9 371.573 -78.4334 371.573 -11774.3 12.7912 -67.4947 25.7978 -13694.7 GPRESSURE: 1310900 527.826 291.466 -106.548 203.389 539.599 -94.7899 34.2025 89.4762 -1510.25 PRESSAVG: 1310900 742.272 157.935 93.5205 157.935 558.966 37.9983 100.771 55.6609 -1263.77 GPRESSAVG: 1310900 735.442 153.619 95.6576 147.726 557.571 51.3355 99.2509 57.6216 -1270.26 ENERGY: 1310900 6475.5123 12326.5581 5052.9384 258.2616 -113234.8812 1174.4460 0.7481 0.0000 35001.5868 -52944.8299 306.6621 -87946.4167 -52762.9707 309.0176 -12492.9539 -147.6074 455763.0013 12.4902 7.5844 SMD 1311000 -15.5956 -7.90931 -7.39588 0 0 -116.765 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1311000 -11743.2 35.6157 128.53 35.6157 -11346.6 458.661 140 473.845 -12936.9 GPRESSURE: 1311000 980.494 86.0041 -9.48285 -7.3286 1102.38 287.935 -10.6565 324.676 -722.458 PRESSAVG: 1311000 563.749 59.8992 18.0774 59.8992 618.407 -0.548139 30.1701 14.0725 -1179.68 GPRESSAVG: 1311000 562.881 47.691 23.4159 74.4589 609.36 -6.23976 29.1842 28.2 -1186.17 TIMING: 1311000 CPU: 1189.46, 0.0228862/step Wall: 1189.46, 0.0228862/step, 37.8131 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1311000 6443.8065 12174.6808 4957.6496 224.9577 -113518.3256 1527.8323 1.3952 0.0000 35190.7099 -52997.2937 308.3191 -88188.0036 -52813.9192 308.7107 -12008.9046 453.4711 455512.3494 0.8240 -4.6437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1311000 WRITING COORDINATES TO DCD FILE AT STEP 1311000 WRITING COORDINATES TO RESTART FILE AT STEP 1311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1311000 FINISHED WRITING RESTART VELOCITIES SMD 1311100 -15.0262 -7.70681 -7.35111 0 0 -132.666 PRESSURE: 1311100 -11529.4 59.3292 363.817 59.3292 -11530.8 566.572 371.981 567.652 -12642.2 GPRESSURE: 1311100 724.044 86.517 198.684 19.6804 699.807 417.416 248.272 367.521 -714.63 PRESSAVG: 1311100 592.078 48.4919 117.883 48.4919 689.492 94.471 129.979 102.282 -1131.2 GPRESSAVG: 1311100 586.364 54.7576 121.304 33.6673 694.058 91.4961 140.168 91.4179 -1134.35 ENERGY: 1311100 6416.1726 12235.4525 5007.6976 237.6270 -113514.8958 1456.9716 1.2242 0.0000 35086.7527 -53072.9975 307.4083 -88159.7503 -52898.2516 309.1727 -11900.7704 236.4067 455502.0678 50.1245 48.6890 SMD 1311200 -14.4149 -7.97959 -7.21672 0 0 -179.702 PRESSURE: 1311200 -11231.7 114.174 156.159 114.174 -11463.8 302.111 158.461 307.802 -13077.2 GPRESSURE: 1311200 521.568 76.8499 16.389 53.6354 483.39 303.428 124.747 183.769 -1441.96 PRESSAVG: 1311200 577.803 23.5376 -24.7419 23.5376 582.961 69.78 -21.211 74.6848 -1296.69 GPRESSAVG: 1311200 582.238 32.7855 -20.02 27.5594 575.521 56.6259 -19.2683 76.7579 -1289.8 ENERGY: 1311200 6379.2448 12304.9678 4941.6271 236.8146 -113209.8577 1103.4415 3.1976 0.0000 35173.6407 -53066.9237 308.1696 -88240.5644 -52878.6152 309.1929 -11924.2089 -145.6685 455615.9626 -45.3091 -44.0119 LDB: ============= START OF LOAD BALANCING ============== 1201.67 LDB: ============== END OF LOAD BALANCING =============== 1201.67 SMD 1311300 -14.4581 -8.13887 -6.71881 0 0 -353.019 PRESSURE: 1311300 -11042 -367.981 8.22074 -367.981 -10853.4 569.539 17.7917 575.769 -13470.4 GPRESSURE: 1311300 912.895 -102.012 49.5094 -143.282 865.603 405.322 149.124 362.329 -1111.44 PRESSAVG: 1311300 673.268 -95.2446 63.7447 -95.2446 560.928 11.5869 69.559 17.1689 -1106.01 GPRESSAVG: 1311300 676.414 -95.1704 54.1068 -78.4073 568.2 21.4108 71.8245 15.9777 -1103.05 ENERGY: 1311300 6378.4652 12214.5202 4922.3493 262.7854 -113306.7037 1216.1083 2.1034 0.0000 35313.7947 -52996.5771 309.3975 -88310.3718 -52810.0731 310.0401 -11788.5893 222.3525 455145.7915 42.7294 47.1889 LDB: ============= START OF LOAD BALANCING ============== 1203.95 LDB: TIME 1203.95 LOAD: AVG 1.50693 MAX 1.57499 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22643 LDB: TIME 1203.95 LOAD: AVG 1.50693 MAX 1.57499 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22643 LDB: ============== END OF LOAD BALANCING =============== 1203.95 SMD 1311400 -14.3349 -8.23833 -6.67929 0 0 -367.095 PRESSURE: 1311400 -11850.1 -5.25329 31.6833 -5.25329 -11878.3 224.74 42.8199 226.776 -13343 GPRESSURE: 1311400 360.38 28.482 -30.6758 51.3838 381.294 -8.77666 84.0655 -39.4343 -1152.02 PRESSAVG: 1311400 751.861 -23.6644 -20.4613 -23.6644 492.962 6.55299 -9.09707 10.7992 -1309.83 GPRESSAVG: 1311400 758.523 -32.1202 -22.9785 -33.9702 494.975 8.77372 -11.4525 15.2211 -1308.23 ENERGY: 1311400 6549.8034 12132.0964 4955.3455 244.6293 -113283.4854 1200.1426 1.3178 0.0000 35286.5147 -52913.6357 309.1585 -88200.1504 -52734.8531 309.5260 -12357.1545 -136.7804 454369.8230 -21.6689 -18.2448 SMD 1311500 -14.3116 -7.72879 -7.24825 0 0 -169.79 PRESSURE: 1311500 -11220.8 -42.5065 85.655 -42.5065 -12049.5 16.2463 96.5209 10.2253 -13206.7 GPRESSURE: 1311500 872.254 22.1986 -12.7436 51.1451 560.718 14.3846 -7.22493 19.8067 -1071.69 PRESSAVG: 1311500 755.449 57.1585 -11.3192 57.1585 508.509 27.0607 -0.249233 21.2621 -1185.62 GPRESSAVG: 1311500 755.152 65.3767 -7.47965 58.4172 512.251 20.5825 2.65291 18.2272 -1186.06 ENERGY: 1311500 6402.8655 12184.2749 4973.3141 219.1689 -113191.8260 1320.1362 1.9134 0.0000 35213.1168 -52877.0363 308.5154 -88090.1531 -52683.6277 309.3309 -12158.9996 120.4271 455148.1338 26.1137 27.1134 SMD 1311600 -14.655 -7.35551 -7.50817 0 0 -79.8435 PRESSURE: 1311600 -11618.5 246.221 -232.623 246.221 -12310.8 451.133 -229.9 453.152 -13566.7 GPRESSURE: 1311600 807.081 -27.3999 -131.932 111.044 439.882 293.665 -136.263 67.4815 -1262.61 PRESSAVG: 1311600 856.168 -30.861 -31.7725 -30.861 489.276 26.7913 -26.7159 26.4174 -1262.24 GPRESSAVG: 1311600 849.802 -40.3583 -24.6537 -31.467 486.879 32.4537 -29.0369 30.9474 -1261.26 ENERGY: 1311600 6429.3181 12320.3712 5002.4476 231.9277 -113122.4261 1047.9620 1.2494 0.0000 35241.0398 -52848.1102 308.7601 -88089.1501 -52662.5250 310.6351 -12498.6916 -5.2146 455101.0149 27.7336 25.1416 SMD 1311700 -15.1329 -7.77863 -7.57251 0 0 -57.8381 PRESSURE: 1311700 -11799 -106.447 -502.441 -106.447 -12312.3 329.518 -502.474 333.804 -13139.1 GPRESSURE: 1311700 817.179 -0.555565 -284.543 -59.0905 188.897 366.863 -97.4439 -44.5292 -1058.46 PRESSAVG: 1311700 775.766 26.5126 -38.784 26.5126 437.116 -7.33499 -36.88 -2.11136 -1220.26 GPRESSAVG: 1311700 774.059 31.8569 -35.0218 13.514 438.335 -1.66137 -40.815 -16.8181 -1225.64 ENERGY: 1311700 6470.0101 12217.9061 4992.8247 236.8763 -113444.0449 1305.6150 0.7699 0.0000 35252.3976 -52967.6453 308.8596 -88220.0428 -52779.2421 310.3790 -12416.8025 -17.4596 454969.5492 -2.4599 -4.4147 SMD 1311800 -15.0661 -7.79276 -7.70068 0 0 -13.6583 PRESSURE: 1311800 -11504 303.276 232.778 303.276 -11862.6 328.089 231.346 337.302 -13484.9 GPRESSURE: 1311800 699.182 219.246 288.245 191.374 489.43 255.536 157.562 134.31 -1205.23 PRESSAVG: 1311800 770.313 37.6713 2.14052 37.6713 602.909 92.9569 -0.865044 101.336 -1260.52 GPRESSAVG: 1311800 769.329 36.8582 -7.94618 43.8094 598.797 89.9487 -1.02553 110.943 -1262.23 ENERGY: 1311800 6445.0697 12187.1194 4932.9908 252.2299 -113196.5558 1250.7611 1.4844 0.0000 35100.8207 -53026.0799 307.5316 -88126.9006 -52842.3366 309.3814 -12283.8104 -5.5386 455774.8187 37.5681 35.2976 SMD 1311900 -15.6126 -7.42852 -7.43653 0 0 -105.772 PRESSURE: 1311900 -11464.5 68.0825 28.3956 68.0825 -12056.3 13.7909 27.483 9.06421 -12984.8 GPRESSURE: 1311900 798.288 83.5412 -24.4334 -6.32249 413.323 -27.8717 -17.5276 -156.625 -951.329 PRESSAVG: 1311900 643.314 99.0867 15.5364 99.0867 422.369 147.558 13.5834 151.449 -1108.01 GPRESSAVG: 1311900 642.248 98.0451 16.3622 99.865 425.118 139.832 10.5327 153.631 -1108.59 ENERGY: 1311900 6296.0220 12273.9952 4984.2679 228.2866 -113396.1462 1260.9838 2.1901 0.0000 35289.3914 -53061.0092 309.1837 -88350.4006 -52871.1368 308.8188 -12168.5561 86.7606 454016.3896 -14.1079 -13.7412 SMD 1312000 -15.3391 -7.506 -7.35221 0 0 -135.412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1312000 -11047.7 -21.1368 -335.834 -21.1368 -11608.6 86.4621 -328.097 77.0625 -13168.8 GPRESSURE: 1312000 629.531 -14.0349 -47.3293 309.156 682.445 142.363 196.075 101.802 -1278.85 PRESSAVG: 1312000 765.589 20.347 44.4822 20.347 556.439 123.467 50.3939 114.971 -1271.03 GPRESSAVG: 1312000 762.361 19.9417 35.8995 24.0659 548.439 123.143 49.0883 111.52 -1262.93 TIMING: 1312000 CPU: 1212.34, 0.0228751/step Wall: 1212.34, 0.0228751/step, 37.7884 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1312000 6428.0230 12341.1011 5013.0294 251.6046 -113386.3617 1102.9164 0.7678 0.0000 35176.5483 -53072.3710 308.1950 -88248.9193 -52884.6944 308.3661 -11941.7172 11.0432 454464.1520 16.9998 15.9562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1312000 WRITING COORDINATES TO DCD FILE AT STEP 1312000 WRITING COORDINATES TO RESTART FILE AT STEP 1312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1312000 FINISHED WRITING RESTART VELOCITIES SMD 1312100 -14.928 -7.79256 -6.94241 0 0 -278.121 PRESSURE: 1312100 -10803 232.994 -72.218 232.994 -11337.7 61.8741 -59.1493 58.4147 -13385 GPRESSURE: 1312100 953.709 -18.9009 -13.1453 110.441 683.42 -79.2449 124.253 121.143 -1485.1 PRESSAVG: 1312100 829.851 -29.7465 8.06156 -29.7465 552.959 91.2975 19.1455 85.6339 -1394.79 GPRESSAVG: 1312100 833.285 -21.8947 10.9783 -36.4752 562.798 98.6972 29.3381 87.7191 -1395.25 ENERGY: 1312100 6365.9039 12334.4718 4993.0871 262.5996 -113473.6216 1320.7769 1.2119 0.0000 35205.1185 -52990.4520 308.4454 -88195.5705 -52811.5282 309.1369 -11841.8915 50.6756 454641.7142 -3.9925 0.2768 SMD 1312200 -14.5892 -7.62206 -6.94396 0 0 -277.931 PRESSURE: 1312200 -11065.4 200.463 276.351 200.463 -11761.3 413.318 288.496 416.469 -13627.8 GPRESSURE: 1312200 706.081 205.451 273.127 176.953 342.732 299.865 97.8558 309.322 -1719.78 PRESSAVG: 1312200 731.268 55.8851 76.345 55.8851 551.254 46.67 88.9529 48.1458 -1315.36 GPRESSAVG: 1312200 734.7 43.5467 84.37 71.254 547.975 42.556 71.6567 37.1446 -1318.62 ENERGY: 1312200 6383.6767 12223.5296 4988.3820 241.3086 -113307.1324 1114.3584 1.8352 0.0000 35429.0378 -52925.0042 310.4072 -88354.0419 -52725.3207 309.6755 -12151.5157 -223.6558 455194.3979 -10.9454 -11.9833 SMD 1312300 -14.6106 -7.53211 -7.32311 0 0 -146.564 PRESSURE: 1312300 -11435.6 -219.546 -229.756 -219.546 -11640.2 -58.0359 -222.743 -48.1564 -13323.1 GPRESSURE: 1312300 780.639 -32.2418 -384.677 -56.7887 644.893 -189.109 -297.926 115.041 -1171.03 PRESSAVG: 1312300 839.439 19.395 83.8245 19.395 536.165 28.2865 91.641 31.3871 -1341.89 GPRESSAVG: 1312300 838.863 28.7293 76.5263 10.3988 543.379 32.6899 95.2256 29.2985 -1333.06 ENERGY: 1312300 6352.5923 12282.7326 5021.2677 240.9727 -113048.0216 1033.5152 2.9031 0.0000 35123.1767 -52990.8613 307.7274 -88114.0380 -52805.6996 309.0623 -12133.0064 84.8356 455611.9048 11.2368 16.3928 SMD 1312400 -14.4592 -7.58297 -7.37653 0 0 -128.352 PRESSURE: 1312400 -11963.6 -173.471 15.5773 -173.471 -11792.8 173.709 23.1092 178.52 -13188.2 GPRESSURE: 1312400 387.868 155.699 -85.6005 -37.7114 334.179 241.005 1.93981 -10.6889 -989.445 PRESSAVG: 1312400 612.606 -16.3621 -18.0904 -16.3621 596.047 -28.9913 -11.0888 -22.1922 -1118.21 GPRESSAVG: 1312400 614.092 -16.8205 -21.2118 -19.089 590.989 -29.1154 -10.2134 -18.0089 -1122.99 ENERGY: 1312400 6399.0210 12213.6541 4945.5339 246.7597 -113291.5307 1199.5839 3.1768 0.0000 35272.0460 -53011.7553 309.0317 -88283.8013 -52817.4021 308.6217 -12314.8717 -89.1327 455937.0319 30.1459 27.3633 SMD 1312500 -14.9099 -7.67682 -7.44166 0 0 -106.072 PRESSURE: 1312500 -11473.3 147.011 211.558 147.011 -11379.6 228.989 217.476 229.43 -13397.3 GPRESSURE: 1312500 875.544 276.41 102.731 181.762 922.314 171.265 -65.9215 94.1132 -1100.04 PRESSAVG: 1312500 555.845 114.342 18.4021 114.342 651.245 76.7071 23.3833 78.5141 -1215.2 GPRESSAVG: 1312500 554.953 110.568 25.2141 113.332 647.065 66.2534 23.1188 84.1104 -1220.04 ENERGY: 1312500 6323.0077 12338.9576 5035.2169 249.3865 -113392.8822 1302.2988 1.9244 0.0000 35141.3579 -53000.7324 307.8867 -88142.0903 -52815.5005 309.6737 -12083.4082 232.6069 455441.6967 -2.7050 -6.0071 SMD 1312600 -15.3679 -7.42314 -7.62931 0 0 -41.2319 PRESSURE: 1312600 -11494.1 148.718 -84.4235 148.718 -11490 138.904 -82.5498 142.685 -13166 GPRESSURE: 1312600 601.014 228.13 -60.824 66.7262 930.906 -64.6416 -167.897 113.355 -996.508 PRESSAVG: 1312600 609.895 119.761 7.97051 119.761 605.56 6.35145 12.0559 12.7129 -1271.42 GPRESSAVG: 1312600 594.639 117.848 4.40111 125.986 615.27 25.4465 18.2518 6.6019 -1268.73 ENERGY: 1312600 6342.4622 12335.3790 5001.4572 253.7783 -113492.5269 1257.3287 1.0092 0.0000 35311.5600 -52989.5524 309.3779 -88301.1123 -52802.4552 309.6762 -12050.0248 178.4706 455545.9712 -18.6542 -19.6086 SMD 1312700 -15.3549 -7.35534 -7.63867 0 0 -38.3298 PRESSURE: 1312700 -11247.5 -28.9351 -166.432 -28.9351 -11435.1 84.564 -162.247 93.6194 -12618.6 GPRESSURE: 1312700 852.232 -50.0235 -70.3255 41.4161 590.981 53.7542 -63.1639 -187.831 -725.454 PRESSAVG: 1312700 574.104 53.431 52.4156 53.431 475.349 32.1547 58.3527 35.071 -1110.96 GPRESSAVG: 1312700 580.602 42.3732 54.0454 54.5726 470.029 20.311 62.4736 39.7557 -1114.1 ENERGY: 1312700 6412.0808 12295.3339 5020.6910 259.3815 -113444.0055 1266.3763 1.9001 0.0000 35324.8856 -52863.3564 309.4947 -88188.2419 -52677.8659 309.0587 -11767.0834 239.2529 454448.3612 -20.5032 -21.1575 SMD 1312800 -14.7384 -7.47258 -7.50346 0 0 -85.6475 PRESSURE: 1312800 -11626.8 -103.934 292.992 -103.934 -11661.9 300.419 292.212 300.803 -13548.8 GPRESSURE: 1312800 719.439 158.233 187.365 25.6886 516.286 255.108 178.27 352.958 -1386.9 PRESSAVG: 1312800 628.213 37.7119 123.143 37.7119 597.015 44.0613 120.817 48.3506 -1213.41 GPRESSAVG: 1312800 632.496 54.856 122.182 32.1971 595.18 52.5222 110.763 56.3587 -1209.43 ENERGY: 1312800 6456.8560 12274.1763 4995.7950 233.2420 -113671.8210 1405.7558 2.1255 0.0000 35493.3668 -52810.5036 310.9708 -88303.8703 -52617.3139 310.7170 -12279.1768 -50.3920 454662.9461 3.9383 6.0830 SMD 1312900 -15.1196 -7.36963 -7.10676 0 0 -223.807 PRESSURE: 1312900 -11341.9 -208.699 18.2441 -208.699 -11814.7 -44.276 28.1595 -56.546 -13206.2 GPRESSURE: 1312900 1059.31 -132.966 71.5413 8.18325 705.787 76.4466 71.0883 -28.0326 -905.359 PRESSAVG: 1312900 604.229 -62.6288 59.5044 -62.6288 659.97 58.8371 64.2465 53.5091 -1278.88 GPRESSAVG: 1312900 608.807 -62.8402 65.1322 -58.7099 656.44 58.0798 82.744 47.832 -1275.06 ENERGY: 1312900 6392.3283 12257.5429 4965.7966 257.3366 -113480.4725 1383.1272 1.5680 0.0000 35397.2765 -52825.4965 310.1289 -88222.7730 -52647.4048 310.8132 -12120.9102 286.5781 454866.6797 -4.8919 -3.2724 SMD 1313000 -15.2709 -7.14004 -7.62727 0 0 -43.3293 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1313000 -11968 -251.331 333.778 -251.331 -11929.4 268.186 349.691 248.895 -13561.1 GPRESSURE: 1313000 198.556 -341.5 211.519 -364.938 397.347 226.089 111.98 190.408 -1404.72 PRESSAVG: 1313000 661.702 -42.3811 141.279 -42.3811 534.483 5.60208 156.536 -10.0137 -1213.28 GPRESSAVG: 1313000 658.104 -49.1187 134.481 -44.8544 537.72 10.902 139.151 -12.8859 -1220.57 TIMING: 1313000 CPU: 1235.21, 0.0228734/step Wall: 1235.21, 0.0228734/step, 37.7793 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1313000 6425.7223 12277.7710 5002.0061 265.0268 -113363.1809 1277.4569 1.7854 0.0000 35329.3974 -52784.0150 309.5342 -88113.4125 -52602.6743 310.5186 -12486.1713 -269.6042 455831.5108 -5.6977 -8.2497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1313000 WRITING COORDINATES TO DCD FILE AT STEP 1313000 WRITING COORDINATES TO RESTART FILE AT STEP 1313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1313000 FINISHED WRITING RESTART VELOCITIES SMD 1313100 -15.4183 -7.53844 -7.89411 0 -0 49.0194 PRESSURE: 1313100 -11785.4 71.0968 163.801 71.0968 -11299.4 248.471 174.882 241.229 -13487 GPRESSURE: 1313100 543.779 118.738 117.53 146.021 699.476 0.314871 156.326 87.2192 -1308.12 PRESSAVG: 1313100 691.64 -47.7629 119.505 -47.7629 532.93 37.6646 132.928 23.0062 -1189.23 GPRESSAVG: 1313100 689.364 -35.6736 125.683 -53.3984 531.151 28.8955 138.706 27.7466 -1194.02 ENERGY: 1313100 6459.9516 12377.3716 5020.7773 244.9147 -113637.6492 1376.6306 1.4852 0.0000 35409.1375 -52747.3807 310.2328 -88156.5182 -52562.2097 310.4612 -12190.6024 -21.6211 454992.9121 11.7786 8.8307 SMD 1313200 -15.099 -7.41323 -7.40732 0 0 -120.434 PRESSURE: 1313200 -11586.6 -26.1628 318.768 -26.1628 -11728.5 29.3885 331.855 25.3662 -13439.5 GPRESSURE: 1313200 598.092 -175.304 395.715 -183.902 533.85 10.0453 389.723 40.6629 -1447.25 PRESSAVG: 1313200 646.623 -44.4376 250.853 -44.4376 625.326 33.2414 261.75 24.8561 -1307.62 GPRESSAVG: 1313200 651.369 -54.6342 249.504 -39.9598 619.144 37.7629 253.274 27.7939 -1298.59 ENERGY: 1313200 6316.4878 12140.3674 5064.9693 246.6359 -113285.6812 1325.4521 1.3313 0.0000 35449.0950 -52741.3425 310.5829 -88190.4374 -52553.4537 310.4582 -12251.5571 -105.1031 455103.6694 -11.8907 -9.3595 SMD 1313300 -14.4356 -7.60648 -7.41936 0 0 -116.599 PRESSURE: 1313300 -11626.6 324.371 -69.7329 324.371 -11258.8 -166.37 -65.0377 -158.924 -13104.9 GPRESSURE: 1313300 473.378 120.118 160.978 -31.9316 951.534 45.3751 46.9761 53.1505 -1058.55 PRESSAVG: 1313300 595.217 9.09628 242.884 9.09628 616.845 -18.8598 252.282 -15.7838 -1147.44 GPRESSAVG: 1313300 596.755 6.24206 239.972 7.89591 620.56 -23.9875 263.932 -18.5797 -1151.53 ENERGY: 1313300 6362.4670 12371.0142 4966.4440 237.7752 -113288.0704 1291.4516 1.2413 0.0000 35220.0693 -52837.6078 308.5763 -88057.6771 -52651.4922 310.7468 -11996.7632 122.1203 454903.6330 21.5406 21.9270 SMD 1313400 -13.9254 -7.89847 -7.89072 0 -0 46.7995 PRESSURE: 1313400 -11740.6 346.774 321.988 346.774 -11781.9 195.818 316.01 202.023 -13145.2 GPRESSURE: 1313400 550.101 148.888 334.045 197.752 546.396 268.174 284.314 141.533 -1367.81 PRESSAVG: 1313400 528.52 60.4573 294.115 60.4573 694.629 74.8289 293.54 81.4868 -1227.1 GPRESSAVG: 1313400 526.59 71.155 291.213 54.81 703.578 74.5244 282.949 82.8621 -1226.55 ENERGY: 1313400 6414.2291 12386.1527 4972.2308 246.7024 -113589.7964 1295.9303 1.2598 0.0000 35505.2901 -52768.0012 311.0753 -88273.2912 -52580.9766 310.4542 -12222.5767 -90.4391 454806.5089 -1.3172 1.2074 SMD 1313500 -14.2453 -7.95041 -8.04078 0 -0 98.5839 PRESSURE: 1313500 -11412.3 99.6307 510.955 99.6307 -11399.6 101.351 502.842 106.229 -12911.7 GPRESSURE: 1313500 988.792 75.3409 385.332 -89.3013 866.17 179.33 398.359 146.345 -1058.76 PRESSAVG: 1313500 521.348 59.525 313.578 59.525 654.329 7.69124 306.185 15.6284 -1216.62 GPRESSAVG: 1313500 519.257 62.9084 311.937 70.1511 650.295 3.79721 311.811 16.255 -1211.09 ENERGY: 1313500 6417.7534 12287.6644 5026.5015 261.9840 -113348.4863 1082.5536 1.5776 0.0000 35398.0164 -52872.4355 310.1354 -88270.4519 -52687.1707 310.1874 -11907.8838 265.4002 454246.0113 -13.6466 -13.8461 SMD 1313600 -14.6114 -7.83459 -7.48145 0 0 -96.0722 PRESSURE: 1313600 -12597 113.615 347.024 113.615 -11903.5 323.257 345.414 332.773 -13413.2 GPRESSURE: 1313600 -58.1731 -96.1662 52.6548 -72.289 540.636 140.714 230.335 335.58 -1402.23 PRESSAVG: 1313600 536.36 28.3995 369.41 28.3995 582.549 135.826 363.989 143.284 -1120.88 GPRESSAVG: 1313600 537.655 22.7352 363.899 25.8831 584.266 140.455 354.709 142.942 -1116.82 ENERGY: 1313600 6425.3434 12390.6271 4949.6920 243.5356 -113019.7373 870.9171 1.2423 0.0000 35370.3595 -52768.0204 309.8931 -88138.3798 -52574.8702 310.6423 -12637.9144 -306.5892 455342.2117 -0.6587 1.6987 SMD 1313700 -14.9605 -7.45608 -7.2791 0 0 -166.716 PRESSURE: 1313700 -11718.2 283.472 847.549 283.472 -11538.3 326.671 848.641 332.922 -12923.2 GPRESSURE: 1313700 691.857 133.612 664.242 -38.1347 837.38 218.13 467.398 103.006 -776.448 PRESSAVG: 1313700 599.639 35.9584 256.832 35.9584 674.497 40.2757 257.845 48.8596 -1287.88 GPRESSAVG: 1313700 593.029 26.6783 266.151 37.42 680.291 38.2965 263.996 37.2917 -1298.41 ENERGY: 1313700 6523.9578 12235.1152 4967.0836 236.9375 -113495.4196 1304.1809 1.6397 0.0000 35485.6168 -52740.8880 310.9029 -88226.5049 -52552.5155 310.6759 -12059.8994 250.9299 454888.5974 -4.5811 -8.3637 SMD 1313800 -14.9164 -7.07435 -7.16087 0 0 -208.136 PRESSURE: 1313800 -12076.1 62.3604 630.216 62.3604 -12521.5 -73.1393 635.786 -65.9419 -13518.8 GPRESSURE: 1313800 -69.2894 48.0602 339.65 -49.2259 -198.631 -85.4647 351.135 16.3604 -1540.2 PRESSAVG: 1313800 563.563 19.1606 273.293 19.1606 595.683 18.6933 274.399 25.5122 -1220.08 GPRESSAVG: 1313800 562.577 29.5548 282.297 28.9052 589.829 15.8472 271.612 45.9115 -1217.75 ENERGY: 1313800 6476.1138 12371.1919 5010.4634 254.1078 -113247.2972 970.7903 2.8079 0.0000 35342.8780 -52818.9440 309.6523 -88161.8220 -52628.4164 310.1451 -12705.4910 -602.7081 455455.4932 -20.2770 -21.7826 SMD 1313900 -14.8767 -7.04078 -7.68971 0 0 -24.766 PRESSURE: 1313900 -11707.8 147.209 333.705 147.209 -12111.6 102.701 342.643 118.971 -13024.4 GPRESSURE: 1313900 291.901 188.173 16.2246 30.3224 162.055 185.051 170.28 142.859 -1112.86 PRESSAVG: 1313900 519.525 126.72 279.19 126.72 611.973 -31.312 287.073 -20.1858 -1211.08 GPRESSAVG: 1313900 531.746 127.148 268.851 123.202 607.519 -31.4674 286.116 -27.9986 -1205.3 ENERGY: 1313900 6326.3545 12288.6557 4967.0174 245.6504 -113151.7496 1023.6837 4.1597 0.0000 35488.0415 -52808.1867 310.9241 -88296.2282 -52621.3976 310.2983 -12281.2767 -219.6334 454472.5502 -26.5291 -22.0108 SMD 1314000 -14.7109 -7.52369 -7.53141 0 0 -80.1064 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1314000 -11916.6 185.976 493.211 185.976 -11670.4 82.8753 494.935 99.8884 -13244.5 GPRESSURE: 1314000 625.644 151.062 384.561 268.114 702.041 225.748 235.476 144.978 -1067.53 PRESSAVG: 1314000 598.647 69.9063 159.225 69.9063 688.747 -100.626 163.924 -81.5207 -1200.66 GPRESSAVG: 1314000 601.158 67.5177 154.839 67.1065 692.749 -93.8897 160.411 -79.4558 -1203.16 TIMING: 1314000 CPU: 1258.01, 0.0228039/step Wall: 1258.01, 0.0228039/step, 37.6582 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1314000 6425.0047 12341.9642 4979.1775 238.8887 -113354.0068 1160.5518 3.3158 0.0000 35385.3333 -52819.7709 310.0243 -88205.1042 -52633.5742 310.3804 -12277.1345 86.7168 453711.2071 28.9107 30.2482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1314000 WRITING COORDINATES TO DCD FILE AT STEP 1314000 WRITING COORDINATES TO RESTART FILE AT STEP 1314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1314000 FINISHED WRITING RESTART VELOCITIES SMD 1314100 -14.4967 -7.66371 -7.65766 0 0 -36.596 PRESSURE: 1314100 -12506.9 -161.68 472.662 -161.68 -11493.3 57.569 466.503 65.5137 -13168.5 GPRESSURE: 1314100 36.6329 -38.462 378.489 2.25498 617.038 83.8145 430.129 -113.709 -1258.13 PRESSAVG: 1314100 519.467 81.7445 251.965 81.7445 652.165 149.452 250.85 158.274 -1264.72 GPRESSAVG: 1314100 509.821 80.5091 255.287 74.2871 656.169 145.485 267.442 148.57 -1270.42 ENERGY: 1314100 6446.1457 12386.5859 4991.8855 230.0495 -113307.9118 1059.5452 2.3185 0.0000 35254.2018 -52937.1797 308.8754 -88191.3815 -52747.4336 310.9409 -12389.5517 -201.4869 454048.4976 -31.0285 -34.8097 SMD 1314200 -14.3779 -7.92754 -7.72654 0 0 -13.0147 PRESSURE: 1314200 -11483 55.6826 217.132 55.6826 -11077.1 498.265 215.139 506.389 -13256.6 GPRESSURE: 1314200 698.88 191.027 141.888 230.849 1143.6 368.215 129.987 182.417 -1068.12 PRESSAVG: 1314200 510.976 173.016 210.808 173.016 814.193 -18.3934 208.655 -11.2099 -1278.81 GPRESSAVG: 1314200 509.596 178.323 213.953 175.092 802.178 -16.4848 212.13 2.49385 -1264.79 ENERGY: 1314200 6364.5024 12259.6755 4959.6239 232.1463 -113326.4410 1227.3291 1.6561 0.0000 35273.0189 -53008.4888 309.0403 -88281.5077 -52816.6154 309.5901 -11938.8906 258.1194 454188.9614 15.4539 15.6598 SMD 1314300 -14.5763 -7.87227 -7.7717 0 -0 2.32646 PRESSURE: 1314300 -11300.4 -58.9708 232.044 -58.9708 -11442.8 409.684 236.861 419.572 -13886.4 GPRESSURE: 1314300 659.583 80.2495 -15.0523 116.583 567.208 142.788 152.257 203.871 -1626.11 PRESSAVG: 1314300 705.556 6.8059 168.12 6.8059 657.492 -40.097 170.892 -30.4713 -1407.47 GPRESSAVG: 1314300 711.733 6.3242 163.807 5.86495 661.297 -39.7135 165.714 -36.0687 -1410.31 ENERGY: 1314300 6498.8926 12232.2515 5011.0521 257.0801 -113022.5318 1023.7165 1.2643 0.0000 35013.4131 -52984.8615 306.7657 -87998.2746 -52800.8173 308.8761 -12209.8481 -133.1073 455073.6693 -14.8084 -12.4266 SMD 1314400 -14.9721 -7.74183 -7.66302 0 0 -35.7761 PRESSURE: 1314400 -11787.8 18.4054 36.8711 18.4054 -12341.7 50.8987 40.3769 61.5283 -13623.5 GPRESSURE: 1314400 367.006 -74.4029 131.864 77.6264 102.663 21.0162 123.249 141.912 -1541.73 PRESSAVG: 1314400 670.133 136.516 260.738 136.516 647.198 49.107 261.657 59.7571 -1278.18 GPRESSAVG: 1314400 673.38 129.119 274.474 139.192 651.105 48.3193 248.71 63.3321 -1292.74 ENERGY: 1314400 6485.2360 12205.4461 5003.7604 257.4889 -113203.2575 1082.2326 1.9703 0.0000 35206.0641 -52961.0590 308.4536 -88167.1231 -52773.2846 308.9105 -12584.3248 -357.3531 455347.4113 13.0488 10.5822 SMD 1314500 -15.1004 -7.52968 -7.66394 0 0 -35.802 PRESSURE: 1314500 -11422.9 -78.2847 -134.267 -78.2847 -11696.3 -76.8385 -126.556 -72.5616 -12878.2 GPRESSURE: 1314500 678.016 -205.673 85.0208 -61.133 793.106 -7.38773 44.9184 114.248 -850.962 PRESSAVG: 1314500 575.393 120.371 205.204 120.371 689.231 23.6445 209.811 31.4614 -1223.44 GPRESSAVG: 1314500 563.744 126.867 197.612 125.637 686.903 26.1735 212.889 29.9457 -1211.56 ENERGY: 1314500 6422.2975 12386.6444 4973.4966 257.4578 -113148.8774 1065.5985 1.4709 0.0000 35048.6757 -52993.2359 307.0747 -88041.9117 -52809.9227 309.4787 -11999.1104 206.7200 454889.2759 13.7280 13.0278 SMD 1314600 -14.8834 -7.43476 -7.47421 0 0 -102.061 PRESSURE: 1314600 -11672.2 -67.2205 -126.593 -67.2205 -11737.4 -228.289 -114.836 -226.87 -12677.6 GPRESSURE: 1314600 636.706 -107.826 -172.63 45.7497 526.547 -194.713 -62.1485 -24.9348 -885.686 PRESSAVG: 1314600 504.527 133.358 190.278 133.358 684.027 -4.49503 196.677 1.037 -1205.27 GPRESSAVG: 1314600 509.271 140.809 197.173 122.602 690.29 1.35019 201.39 -5.2423 -1205.44 ENERGY: 1314600 6460.0248 12158.5148 4985.4790 240.2620 -113844.1001 1551.2579 2.0844 0.0000 35429.5370 -53016.9403 310.4116 -88446.4774 -52829.2462 309.5521 -12029.0683 92.5222 454859.7806 -5.5718 -1.9611 SMD 1314700 -14.6845 -7.78256 -7.25832 0 0 -177.406 PRESSURE: 1314700 -11893.5 96.8592 -50.0021 96.8592 -11663.8 -64.5733 -39.37 -58.9666 -13086.7 GPRESSURE: 1314700 805.005 87.6413 100.016 109.95 599.096 -100.186 3.90471 -107.759 -1201.2 PRESSAVG: 1314700 556.003 79.4779 159.099 79.4779 567.517 77.4624 174.148 81.7312 -1148.35 GPRESSAVG: 1314700 557.823 59.5285 152.423 81.6382 557.153 69.6528 168.814 83.9966 -1145.31 ENERGY: 1314700 6458.9793 12196.7511 5026.6057 233.5883 -113461.0141 1327.0589 1.6493 0.0000 35230.3481 -52986.0334 308.6664 -88216.3815 -52799.5392 309.4204 -12214.6646 67.6349 455229.6372 -8.2782 -10.1110 SMD 1314800 -14.5983 -7.90609 -7.53872 0 0 -80.3471 PRESSURE: 1314800 -11736.9 -216.285 -120.799 -216.285 -11748.5 -348.852 -109.92 -348.201 -13205.3 GPRESSURE: 1314800 656.6 -184.107 18.8889 -211.162 797.264 -352.081 35.3808 -313.738 -1082.87 PRESSAVG: 1314800 612.933 62.1599 190.063 62.1599 554.805 65.3646 201.193 71.4901 -1207.17 GPRESSAVG: 1314800 617.196 79.9284 193.284 62.5452 560.778 64.0049 211.472 68.6874 -1213.78 ENERGY: 1314800 6317.1242 12372.6226 4932.4201 247.3125 -113310.5634 1167.1012 1.3401 0.0000 35278.0582 -52994.5844 309.0844 -88272.6426 -52808.2810 309.3653 -12230.2613 123.6644 454441.2756 -13.1441 -11.9357 SMD 1314900 -14.5664 -7.98992 -7.71493 0 0 -19.4787 PRESSURE: 1314900 -11749.2 112.629 236.57 112.629 -11627.8 170.83 248.473 173.766 -13465 GPRESSURE: 1314900 754.344 114.634 38.0243 -149.328 546.482 -44.4189 179.015 -7.95414 -1380.76 PRESSAVG: 1314900 595.924 119.491 163.102 119.491 579.057 99.358 173.757 99.3496 -1231.64 GPRESSAVG: 1314900 597.103 114.84 163.443 120.444 576.045 99.7411 165.851 104.451 -1227.68 ENERGY: 1314900 6375.5441 12306.2893 4976.0171 240.3264 -113465.7403 1331.4321 2.0714 0.0000 35204.4174 -53029.6424 308.4392 -88234.0598 -52846.2427 309.3134 -12280.6783 -26.6443 454241.3823 -18.8863 -18.1764 SMD 1315000 -14.7781 -7.77576 -7.48938 0 0 -98.18 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1315000 -11337.6 403.78 323.018 403.78 -11641.6 -78.9037 338.692 -73.5383 -12947.8 GPRESSURE: 1315000 1045.1 177.94 122.957 282.889 630.894 151.307 325.339 2.14445 -877.553 PRESSAVG: 1315000 697.153 176.562 166.994 176.562 557.821 34.0533 181.701 36.6991 -1134.05 GPRESSAVG: 1315000 683.51 159.791 162.754 170.946 566.026 24.9518 178.867 41.0329 -1135.44 TIMING: 1315000 CPU: 1280.84, 0.0228309/step Wall: 1280.84, 0.0228309/step, 37.6963 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1315000 6390.8621 12258.7580 4985.9416 252.4056 -113768.9280 1392.5090 1.7903 0.0000 35464.1701 -53022.4913 310.7150 -88486.6615 -52831.8677 309.1912 -11975.6765 266.1467 454096.7764 40.3081 38.0321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1315000 WRITING COORDINATES TO DCD FILE AT STEP 1315000 WRITING COORDINATES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART VELOCITIES SMD 1315100 -14.6529 -7.81356 -7.15515 0 0 -214.637 PRESSURE: 1315100 -11987 -97.9958 311.854 -97.9958 -11563.5 -538.763 321.347 -528.078 -12562.1 GPRESSURE: 1315100 483.571 48.3098 62.9336 32.0859 741.26 -421.944 186.191 -310.406 -942.738 PRESSAVG: 1315100 593.442 107.626 207.332 107.626 527.562 27.7861 219.556 38.3448 -1147.49 GPRESSAVG: 1315100 603.53 129.304 215.448 107.96 528.141 43.5566 232.131 41.808 -1154.74 ENERGY: 1315100 6377.4905 12333.1573 4998.0676 248.9213 -113499.4778 1307.1381 0.8022 0.0000 35210.2726 -53023.6281 308.4905 -88233.9007 -52839.7124 310.1822 -12037.5459 94.0309 455071.0451 -8.8289 -7.6898 SMD 1315200 -14.7279 -7.90495 -7.60522 0 0 -58.6332 PRESSURE: 1315200 -11244.2 266.005 243.009 266.005 -11581.4 -480.62 244.064 -466.753 -12731.7 GPRESSURE: 1315200 813.907 141.294 279.648 108.499 889.354 -274.76 301.73 -287.69 -765.716 PRESSAVG: 1315200 526.491 80.7091 237.199 80.7091 584.988 -32.3804 244.347 -19.2574 -1116.43 GPRESSAVG: 1315200 527.07 66.2768 235.07 78.4537 577.553 -39.3921 243.032 -34.6941 -1111.07 ENERGY: 1315200 6328.6974 12348.4210 4934.9533 241.6247 -113397.4214 1285.1692 0.4853 0.0000 35198.2863 -53059.7842 308.3855 -88258.0705 -52869.2322 309.4556 -11852.4493 312.5151 454645.6719 -1.6518 -2.1492 LDB: ============= START OF LOAD BALANCING ============== 1293.06 LDB: ============== END OF LOAD BALANCING =============== 1293.06 SMD 1315300 -14.9379 -8.57365 -7.91881 0 -0 49.9605 PRESSURE: 1315300 -11956.1 298.721 -49.519 298.721 -12023 -187.958 -43.9221 -182.668 -13250.6 GPRESSURE: 1315300 313.853 287.275 32.9002 247.911 328.197 -140.205 127.176 -265.253 -1278.77 PRESSAVG: 1315300 515.827 98.4407 254.221 98.4407 583.672 0.919333 257.505 7.62085 -1135.75 GPRESSAVG: 1315300 514.695 106.859 250.485 95.6101 583.989 4.53445 254.014 18.8491 -1136.72 ENERGY: 1315300 6379.6215 12410.2215 4959.1474 256.2131 -113173.9323 935.2982 0.6894 0.0000 35147.2797 -53085.4615 307.9386 -88232.7413 -52897.5011 309.6437 -12409.8783 -212.2406 455190.1658 -12.0835 -12.6798 LDB: ============= START OF LOAD BALANCING ============== 1295.38 LDB: TIME 1295.38 LOAD: AVG 1.51701 MAX 1.59284 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23641 LDB: TIME 1295.38 LOAD: AVG 1.51701 MAX 1.59284 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23641 LDB: ============== END OF LOAD BALANCING =============== 1295.38 SMD 1315400 -14.9323 -8.6083 -7.80461 0 -0 9.93774 PRESSURE: 1315400 -11845.7 157.425 249.76 157.425 -12037.5 -288.396 254.508 -276.727 -13650.6 GPRESSURE: 1315400 412.319 -34.6421 267.165 -76.6406 388.305 -163.52 501.956 -293.931 -1593.28 PRESSAVG: 1315400 591.244 71.2367 181.774 71.2367 616.74 -62.1931 183.701 -53.4488 -1165.06 GPRESSAVG: 1315400 594.532 67.8992 182.818 78.8498 623.676 -61.3841 182.081 -49.7595 -1170.71 ENERGY: 1315400 6411.6383 12204.3565 4947.3941 248.8655 -113478.4836 1273.7315 1.1955 0.0000 35413.3532 -52977.9491 310.2698 -88391.3022 -52795.6660 309.5520 -12511.2821 -264.2181 455867.5271 14.3080 15.8313 SMD 1315500 -14.7773 -8.61691 -7.73038 0 0 -16.1962 PRESSURE: 1315500 -11606.2 -25.2398 452.872 -25.2398 -11592.2 -234.098 455.734 -215.204 -13517.8 GPRESSURE: 1315500 758.95 -167.983 577.838 -132.122 737.872 -112.813 378.45 -347.617 -1464.6 PRESSAVG: 1315500 575.461 -0.319702 215.908 -0.319702 621.127 -52.0341 222.961 -40.9575 -1217.3 GPRESSAVG: 1315500 574.964 4.41336 214.786 -1.23692 618.613 -55.2823 227.542 -46.2411 -1218.24 ENERGY: 1315500 6569.5475 12210.3594 4937.8073 266.6507 -113502.4477 1188.7577 2.6348 0.0000 35404.1358 -52922.5545 310.1890 -88326.6903 -52743.5486 309.6178 -12238.7298 10.7402 455931.3053 -6.9032 -8.2221 SMD 1315600 -14.5707 -8.12769 -7.91375 0 -0 47.1599 PRESSURE: 1315600 -11470.4 163.886 222.184 163.886 -11860.4 206.747 228.054 219.995 -12921.4 GPRESSURE: 1315600 769.784 114.98 290.592 390.091 591.906 -123.919 60.3758 68.2383 -1061.62 PRESSAVG: 1315600 646.508 -34.1131 178.81 -34.1131 597.628 14.1515 180.914 31.365 -1333.06 GPRESSAVG: 1315600 637.638 -39.5527 180.083 -36.2026 596.332 8.96378 178.051 32.5451 -1325.02 ENERGY: 1315600 6426.0845 12167.0250 4975.0861 272.7217 -113633.4291 1374.1625 2.3024 0.0000 35478.5809 -52937.4661 310.8413 -88416.0470 -52752.7833 310.6320 -12084.0751 100.0230 456203.2988 -29.6414 -30.3498 SMD 1315700 -14.9428 -7.51376 -7.72627 0 0 -18.3171 PRESSURE: 1315700 -11886.4 84.7044 235.975 84.7044 -11363.6 229.704 243.275 240.257 -13114.5 GPRESSURE: 1315700 431.996 51.9641 209.244 188 747.987 226.908 106.503 139.828 -1401.61 PRESSAVG: 1315700 564.644 -51.7904 205.455 -51.7904 694.145 -32.5494 215.222 -22.8506 -1259.33 GPRESSAVG: 1315700 564.472 -42.1158 205.662 -41.6819 693.399 -35.0827 211.906 -24.773 -1262.36 ENERGY: 1315700 6391.0611 12246.2828 5010.6508 252.0440 -113257.8188 1199.9673 2.2139 0.0000 35259.0852 -52896.5135 308.9182 -88155.5987 -52709.1593 310.0272 -12121.5099 -73.8758 456580.7352 -0.1797 -1.4973 SMD 1315800 -15.6004 -7.66631 -7.25184 0 0 -183.482 PRESSURE: 1315800 -11987.6 62.4447 354.267 62.4447 -11413.1 360.781 363.938 371.673 -13252.4 GPRESSURE: 1315800 492.516 -130.751 271.995 -137.577 691.867 282.042 272.449 261.567 -1244.84 PRESSAVG: 1315800 527.745 -39.3348 188.736 -39.3348 701.889 -15.9867 199.91 -7.796 -1153.44 GPRESSAVG: 1315800 531.825 -35.6232 184.279 -48.1509 702.291 -12.6111 199.697 -5.87861 -1154.95 ENERGY: 1315800 6473.8677 12344.4324 5008.9113 248.5996 -113797.4605 1494.4263 2.3809 0.0000 35295.0796 -52929.7626 309.2335 -88224.8422 -52749.8027 310.3833 -12217.6915 -20.1521 456112.2983 25.3986 26.3883 SMD 1315900 -14.6686 -7.8305 -7.78868 0 -0 2.66647 PRESSURE: 1315900 -11871.3 59.5278 339.93 59.5278 -11505.1 28.7143 349.01 40.9741 -13178.1 GPRESSURE: 1315900 538.036 -60.3675 130.348 -143.293 641.462 133.61 199.445 79.9587 -1228.98 PRESSAVG: 1315900 554.965 9.46454 225.686 9.46454 798.968 20.5947 236.569 34.5513 -1348.17 GPRESSAVG: 1315900 551.038 -4.6032 226.41 10.1358 802.826 24.4766 233.44 27.4832 -1348.19 ENERGY: 1315900 6468.5927 12266.4864 5045.4841 251.4187 -113569.4893 1256.3243 3.7082 0.0000 35340.4374 -52937.0374 309.6309 -88277.4749 -52749.8516 309.8038 -12184.8451 -16.4944 455757.8468 1.9197 1.8897 SMD 1316000 -14.55 -7.91223 -7.36683 0 0 -144.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1316000 -11768.1 93.8074 33.8694 93.8074 -11238.8 -191.63 36.3235 -188.268 -13174 GPRESSURE: 1316000 944.686 -2.23325 28.3971 136.098 929.531 -161.413 -32.1125 57.2587 -848.552 PRESSAVG: 1316000 436.307 19.7632 108.374 19.7632 728.516 -15.0547 114.651 -7.02976 -1211.02 GPRESSAVG: 1316000 444.048 25.4779 108.609 24.5074 719.21 -20.1644 121.942 1.57877 -1207.09 TIMING: 1316000 CPU: 1303.84, 0.0229906/step Wall: 1303.84, 0.0229906/step, 37.9536 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1316000 6453.0488 12337.4810 5000.3690 246.8237 -113722.2048 1425.6038 3.0081 0.0000 35463.0379 -52792.8324 310.7051 -88255.8703 -52607.9818 309.5086 -12060.2704 341.8884 455283.2288 -15.3984 -14.6107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1316000 WRITING COORDINATES TO DCD FILE AT STEP 1316000 WRITING COORDINATES TO RESTART FILE AT STEP 1316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1316000 FINISHED WRITING RESTART VELOCITIES SMD 1316100 -14.4687 -7.63081 -7.48336 0 0 -104.092 PRESSURE: 1316100 -12408.4 162.774 320.565 162.774 -11487 127.417 329.527 126.475 -13472.1 GPRESSURE: 1316100 419.08 228.929 186.587 54.7361 466.132 72.0672 230.931 84.9059 -1501.76 PRESSAVG: 1316100 576.184 30.4052 91.591 30.4052 718.268 -11.0949 98.2549 -12.41 -1266.9 GPRESSAVG: 1316100 575.955 32.3698 90.581 23.6559 719.931 -9.33882 91.1576 -8.13734 -1269.54 ENERGY: 1316100 6553.4735 12281.9316 4940.4051 245.4817 -113250.0395 1258.5201 1.8629 0.0000 35098.7855 -52869.5790 307.5137 -87968.3645 -52688.2175 310.0296 -12455.8595 -205.5156 457512.2476 9.1838 8.7812 SMD 1316200 -14.5504 -7.63042 -7.45281 0 0 -115.053 PRESSURE: 1316200 -12146.9 197.351 95.4879 197.351 -11554.6 -175.327 105.212 -167.259 -13307.2 GPRESSURE: 1316200 357.159 48.999 120.701 42.0768 167.27 -1.58104 183.585 11.4635 -1459.57 PRESSAVG: 1316200 632.951 -28.2072 85.51 -28.2072 632.007 21.0905 95.933 24.2846 -1204.61 GPRESSAVG: 1316200 633.919 -23.4073 92.3177 -18.3712 630.125 24.1427 101.381 8.73461 -1207.89 ENERGY: 1316200 6542.3479 12334.8279 4961.0398 242.8687 -113157.5649 1151.5103 1.7823 0.0000 35180.9049 -52742.2831 308.2332 -87923.1880 -52559.9387 310.1730 -12336.2237 -311.7134 456765.4359 20.1152 18.7170 SMD 1316300 -14.6261 -7.63721 -7.4217 0 0 -126.208 PRESSURE: 1316300 -11401.7 111.906 205.937 111.906 -11469.1 -136.826 211.377 -131.187 -13417.8 GPRESSURE: 1316300 847.718 44.7993 245.368 100.193 657.689 -97.498 120.924 -246.313 -1322.23 PRESSAVG: 1316300 704.406 63.929 86.2469 63.929 682.355 -54.5031 90.8555 -48.1417 -1216.16 GPRESSAVG: 1316300 697.125 63.7141 74.3138 63.7092 691.836 -63.3556 90.8126 -41.2707 -1210.79 ENERGY: 1316300 6341.7078 12361.0600 4957.4713 258.2264 -113402.1779 1302.9380 1.9858 0.0000 35413.2351 -52765.5534 310.2687 -88178.7885 -52571.5925 310.3604 -12096.1551 61.0608 455528.0220 56.8668 59.3898 SMD 1316400 -15.1131 -7.79406 -7.27567 0 0 -177.287 PRESSURE: 1316400 -12005.5 -46.5602 -228.693 -46.5602 -11738.8 -186.114 -221.834 -175.095 -13672.8 GPRESSURE: 1316400 341.468 -22.2479 -264.134 -159.389 633.963 -74.567 -215.435 -136.736 -1243.85 PRESSAVG: 1316400 598.702 65.7289 -7.10373 65.7289 695.524 -85.0729 -1.01097 -75.4241 -1358.25 GPRESSAVG: 1316400 598.614 56.831 2.72089 58.8005 699.866 -77.0688 -4.40081 -75.6391 -1360.06 ENERGY: 1316400 6468.7933 12236.7331 4938.6481 242.2122 -113354.5633 1372.0695 1.3900 0.0000 35368.6834 -52726.0336 309.8784 -88094.7170 -52544.7579 310.8542 -12472.3751 -89.4719 454947.0770 -21.3402 -20.5261 SMD 1316500 -14.9164 -8.29535 -7.29396 0 0 -171.28 PRESSURE: 1316500 -11928.8 -66.6154 430.496 -66.6154 -11715.1 -15.6077 432.663 -7.65744 -12916 GPRESSURE: 1316500 576.479 -48.336 407.664 -49.4876 778.001 181.254 222.479 -209.382 -960.818 PRESSAVG: 1316500 586.21 12.1085 83.1373 12.1085 824.384 -144.606 90.059 -136.438 -1379.42 GPRESSAVG: 1316500 590.326 18.0923 76.2495 17.6739 816.516 -143.241 93.6051 -139.771 -1377.1 ENERGY: 1316500 6426.4431 12365.9105 5025.4240 264.7863 -113430.2782 1297.1069 0.5324 0.0000 35350.3938 -52699.6810 309.7182 -88050.0748 -52508.4953 310.3369 -12186.6358 131.2209 455102.5166 10.3904 9.9148 SMD 1316600 -14.7417 -7.87659 -7.81816 0 -0 10.4787 PRESSURE: 1316600 -11712.1 -201.309 -363.554 -201.309 -12013.4 -322.222 -367.3 -314.893 -13337.6 GPRESSURE: 1316600 737.074 -379.783 -198.453 -251.265 531.559 -306.224 -253.523 -187.248 -1215.74 PRESSAVG: 1316600 598.193 -12.7506 124.532 -12.7506 690.102 -73.4418 123.701 -66.0211 -1284.04 GPRESSAVG: 1316600 596.044 -16.5127 130.507 -18.6742 688.34 -75.9885 118.612 -67.0389 -1284.94 ENERGY: 1316600 6358.1586 12434.6007 4999.0850 260.9592 -113618.1310 1331.6497 2.0080 0.0000 35503.7710 -52727.8988 311.0620 -88231.6698 -52538.2248 310.7268 -12354.3900 17.6296 455906.0396 1.4176 -0.1862 SMD 1316700 -15.0144 -7.66267 -7.34076 0 0 -155.715 PRESSURE: 1316700 -12122.7 293.937 89.1059 293.937 -11701.7 -12.9709 101.889 -6.16565 -12954.5 GPRESSURE: 1316700 214.817 -98.7068 166.997 102.691 611.062 -79.5123 201.619 -102.219 -1167.52 PRESSAVG: 1316700 522.882 58.1235 93.0059 58.1235 668.147 -49.6205 98.6505 -44.0091 -1159.6 GPRESSAVG: 1316700 522.255 59.987 94.3815 65.7029 665.997 -56.5514 98.7125 -42.0584 -1170.26 ENERGY: 1316700 6375.8702 12317.2789 5028.0528 263.0678 -113406.1801 1244.6554 2.6046 0.0000 35506.2575 -52668.3929 311.0837 -88174.6505 -52481.5508 311.3305 -12259.6336 -113.8805 456780.9352 10.4778 5.9960 SMD 1316800 -14.8871 -7.74238 -7.57322 0 0 -75.3067 PRESSURE: 1316800 -11529.6 276.282 -49.5399 276.282 -11340.1 87.67 -42.0686 93.9357 -12486.2 GPRESSURE: 1316800 812.328 62.6855 20.5043 9.17263 786.101 7.07945 37.1736 -109.931 -751.483 PRESSAVG: 1316800 530.141 47.3853 49.0071 47.3853 698.176 -89.7128 59.6164 -81.9758 -1151.32 GPRESSAVG: 1316800 521.028 49.2427 48.6255 48.6118 705.179 -80.4865 57.5381 -78.262 -1141.93 ENERGY: 1316800 6391.6522 12250.9537 4966.8524 268.5520 -113213.7331 1466.8955 2.3866 0.0000 35278.1033 -52588.3374 309.0848 -87866.4407 -52406.3280 309.8880 -11785.2945 282.3152 457821.9199 25.6655 28.0930 SMD 1316900 -15.2507 -8.44798 -7.64089 0 0 -52.148 PRESSURE: 1316900 -11840.8 352.783 245.402 352.783 -11578.1 -76.5523 249.183 -70.6581 -12678.1 GPRESSURE: 1316900 434.192 246.859 352.844 127.873 439.152 -83.7643 390.262 102.189 -901.485 PRESSAVG: 1316900 483.532 94.4452 141.811 94.4452 663.048 -13.8965 149.544 -6.22694 -1233.08 GPRESSAVG: 1316900 497.667 92.2049 146.039 85.5373 659.758 -18.208 159.453 -10.3187 -1229.88 ENERGY: 1316900 6360.5653 12477.7691 4990.8341 258.2477 -113354.1786 1275.0547 1.8632 0.0000 35374.7018 -52615.1426 309.9311 -87989.8444 -52428.0231 310.4041 -12032.2927 -9.3805 457070.5322 -28.8348 -24.1506 SMD 1317000 -15.3661 -8.48426 -7.68116 0 0 -38.5044 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1317000 -11812.4 -151.75 -244.756 -151.75 -11898.7 -131.074 -233.663 -120.172 -12933.1 GPRESSURE: 1317000 524.287 88.9628 -228.752 -103.923 541.051 105.121 -204.83 225.393 -1032.49 PRESSAVG: 1317000 607.394 -69.2465 80.9969 -69.2465 648.146 -42.9255 85.682 -35.1968 -1191.37 GPRESSAVG: 1317000 606.02 -67.105 73.8056 -59.7574 648.303 -38.3076 87.6848 -34.0589 -1187.85 TIMING: 1317000 CPU: 1326.75, 0.0229182/step Wall: 1326.75, 0.0229182/step, 37.8278 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1317000 6414.2607 12316.0116 4972.3749 267.6891 -113294.3026 1214.7475 3.0273 0.0000 35507.9052 -52598.2863 311.0982 -88106.1916 -52411.3961 310.8457 -12214.7563 10.9484 456874.2709 21.3911 22.1581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1317000 WRITING COORDINATES TO DCD FILE AT STEP 1317000 WRITING COORDINATES TO RESTART FILE AT STEP 1317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1317000 FINISHED WRITING RESTART VELOCITIES SMD 1317100 -14.8256 -8.38596 -7.60025 0 0 -66.9591 PRESSURE: 1317100 -11626.3 33.206 -49.0829 33.206 -12338.5 -297.517 -32.8064 -292.749 -13260.1 GPRESSURE: 1317100 578.803 56.7212 -63.9118 -79.44 137.028 -153.365 -3.88023 -195.298 -931.857 PRESSAVG: 1317100 629.939 -0.296059 49.1826 -0.296059 499.979 -117.891 63.6895 -111.483 -1123.48 GPRESSAVG: 1317100 620.224 -0.173134 47.5445 -9.74484 504.178 -122.011 56.4756 -112.269 -1116.14 ENERGY: 1317100 6486.2070 12235.3592 5006.7275 235.6655 -113149.8897 1308.2710 2.4730 0.0000 35171.7136 -52703.4730 308.1527 -87875.1865 -52519.7145 310.6666 -12408.2976 -72.0089 456820.5885 2.1471 2.7524 SMD 1317200 -14.6386 -7.66548 -7.92619 0 -0 45.9208 PRESSURE: 1317200 -10888.5 407.906 -81.0231 407.906 -11107.2 -468.398 -75.6771 -457.241 -12288.5 GPRESSURE: 1317200 1279.19 383.584 132.501 137.316 1650.72 -366.488 33.4993 -384.209 -144.971 PRESSAVG: 1317200 684.535 -5.14424 82.1233 -5.14424 543.499 -163.14 92.3898 -149.744 -1224.51 GPRESSAVG: 1317200 692.445 -6.38439 85.443 -7.49756 545.667 -158.098 102.236 -144.676 -1239.26 ENERGY: 1317200 6347.6963 12313.5726 4954.6545 244.3884 -113798.4315 1633.4721 0.9425 0.0000 35647.0021 -52656.7031 312.3169 -88303.7052 -52468.3378 310.9553 -11428.0872 928.3133 456270.7664 1.1751 -0.3822 SMD 1317300 -14.439 -7.58701 -7.47354 0 0 -111.674 PRESSURE: 1317300 -11661.2 21.918 -134.396 21.918 -12343.5 113.954 -131.003 116.815 -13791.8 GPRESSURE: 1317300 250.79 -135.883 -27.9751 -195.265 -50.1156 -175.388 50.5702 -102.697 -1531.23 PRESSAVG: 1317300 671.331 13.7982 42.4345 13.7982 436.548 -48.1703 45.9928 -42.4878 -1082.21 GPRESSAVG: 1317300 669.89 13.6682 43.6826 11.8839 429.925 -55.3069 34.8881 -42.351 -1088.97 ENERGY: 1317300 6478.8983 12370.5936 5022.5818 243.8158 -113252.0258 1136.3057 1.5762 0.0000 35144.0763 -52854.1780 307.9105 -87998.2543 -52670.4406 310.6249 -12598.8334 -443.5171 457184.6628 8.5556 3.6156 SMD 1317400 -14.8498 -7.70293 -6.74038 0 0 -366.718 PRESSURE: 1317400 -11539.5 616.934 -216.254 616.934 -11413.3 -129.233 -209.216 -126.817 -13042.3 GPRESSURE: 1317400 630.112 295.715 -67.8206 117.393 777.63 -14.2219 -199.449 8.9528 -1010.33 PRESSAVG: 1317400 533.829 68.9165 82.965 68.9165 631.338 2.09081 88.4673 1.66005 -1194.81 GPRESSAVG: 1317400 530.005 69.4379 83.9348 77.0197 632.248 0.555504 81.0641 7.22379 -1188.99 ENERGY: 1317400 6417.4243 12369.1825 4942.8943 246.2249 -113473.4440 1235.1447 0.7347 0.0000 35381.8188 -52880.0198 309.9935 -88261.8386 -52693.6783 310.0162 -11998.3715 132.4691 455769.0589 -9.8814 -8.9122 SMD 1317500 -15.1574 -7.50098 -7.05369 0 0 -258.221 PRESSURE: 1317500 -11606.4 62.2116 285.616 62.2116 -11997.6 -273.919 291.568 -266.563 -13531.8 GPRESSURE: 1317500 379.049 63.5497 245.163 194.696 -32.2678 -108.622 107.944 -170.268 -1584.14 PRESSAVG: 1317500 620.521 34.0257 36.2199 34.0257 467.125 -190.889 42.5396 -186.05 -1125.57 GPRESSAVG: 1317500 623.164 39.6575 44.5695 40.3601 471.957 -188.183 43.9608 -185.162 -1129.23 ENERGY: 1317500 6367.4170 12403.3597 5031.9311 257.8585 -113336.6660 1200.6708 1.5819 0.0000 35211.9614 -52861.8855 308.5053 -88073.8470 -52677.5527 310.5119 -12378.5934 -412.4515 457100.4025 -12.6423 -11.3700 SMD 1317600 -14.9563 -7.38 -7.44696 0 0 -121.951 PRESSURE: 1317600 -11861.2 120.989 236.861 120.989 -11803.4 33.6844 240.349 33.2189 -13575.4 GPRESSURE: 1317600 398.067 174.357 77.0016 183.134 482.845 164.922 45.059 130.602 -1622.5 PRESSAVG: 1317600 657.876 -21.4381 -6.50043 -21.4381 597.494 4.88112 -0.173522 12.1334 -1210.17 GPRESSAVG: 1317600 654.925 -25.7723 -7.98331 -25.6393 590.464 14.9739 3.73112 14.06 -1205.37 ENERGY: 1317600 6417.6526 12372.2788 4996.6270 245.3641 -113497.2319 1360.2785 0.9523 0.0000 35229.3623 -52874.7164 308.6578 -88104.0787 -52686.2874 310.4343 -12413.3142 -247.1957 456447.2964 15.0676 13.3403 SMD 1317700 -15.0989 -8.11394 -7.31669 0 0 -167.553 PRESSURE: 1317700 -12225.7 41.9605 -27.9478 41.9605 -11388.6 -61.5844 -17.1251 -69.6673 -13213.1 GPRESSURE: 1317700 393.324 139.809 -122.795 46.0474 749.692 103.761 -34.5058 135.369 -1307.95 PRESSAVG: 1317700 488.89 58.7035 45.2478 58.7035 600.335 -77.4417 52.9572 -82.6209 -1038.47 GPRESSAVG: 1317700 497.355 59.617 37.9719 49.4698 602.134 -85.4058 65.2209 -86.7849 -1044.54 ENERGY: 1317700 6499.9031 12249.2399 4957.3554 231.4249 -113667.7694 1357.4744 3.0882 0.0000 35409.4220 -52959.8616 310.2353 -88369.2836 -52767.9060 310.1156 -12275.7619 -54.9767 455472.5070 16.9180 18.3160 SMD 1317800 -14.9744 -8.53317 -7.25275 0 0 -190.114 PRESSURE: 1317800 -11324.8 -59.2551 -79.8258 -59.2551 -11727 -58.3408 -67.0843 -67.5211 -12848.2 GPRESSURE: 1317800 834.93 -20.8574 -158.542 -52.2705 436.101 138.246 -99.6015 -107.134 -1069.64 PRESSAVG: 1317800 760.476 -3.33839 14.852 -3.33839 606.311 -49.6474 25.1631 -61.66 -1234.24 GPRESSAVG: 1317800 758.311 4.91191 18.1964 -4.60483 608.892 -43.6845 20.1119 -74.5353 -1232.99 ENERGY: 1317800 6460.6403 12200.8187 4975.9704 230.6736 -113553.9629 1436.6410 2.0391 0.0000 35290.8788 -52956.3010 309.1967 -88247.1798 -52768.9447 310.5299 -11966.6410 67.1318 455807.6963 44.1826 44.7390 SMD 1317900 -14.7049 -8.10209 -7.56428 0 0 -82.2363 PRESSURE: 1317900 -11156.8 340.294 -365.696 340.294 -12154.1 144.413 -358.422 143.48 -13070.3 GPRESSURE: 1317900 1093.34 207.136 -125.042 58.664 263.86 0.738066 -175.193 272.743 -1023.52 PRESSAVG: 1317900 672.605 135.03 12.0485 135.03 514.055 54.8727 22.8435 49.3632 -1208.76 GPRESSAVG: 1317900 670.528 119.675 11.4695 140.088 520.169 55.1347 20.7891 52.9011 -1197.89 ENERGY: 1317900 6419.6873 12225.1489 5005.3286 245.9650 -113592.0853 1181.2123 1.5503 0.0000 35505.9965 -53007.1963 311.0815 -88513.1928 -52826.8919 309.9123 -12127.0691 111.2266 455323.3826 -7.3654 -2.3991 SMD 1318000 -14.6462 -7.79612 -7.48522 0 0 -110.047 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1318000 -11173.3 300.191 -48.0509 300.191 -11642 -94.1518 -45.6168 -95.6658 -13482.3 GPRESSURE: 1318000 1009.79 52.563 50.7925 138.155 866.032 -23.9052 244.398 -79.7647 -1090.92 PRESSAVG: 1318000 735.1 -23.25 70.3174 -23.25 599.229 -16.7814 75.8942 -14.5019 -1284.09 GPRESSAVG: 1318000 737.292 -14.7243 69.0903 -18.5999 595.204 -6.00982 80.9834 -15.7761 -1291.29 TIMING: 1318000 CPU: 1349.6, 0.022845/step Wall: 1349.6, 0.022845/step, 37.7005 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1318000 6423.0914 12318.1386 5027.6831 237.5212 -113757.4268 1419.8325 0.6463 0.0000 35323.3599 -53007.1537 309.4813 -88330.5137 -52826.1472 310.0764 -12099.1793 261.6359 454494.1286 16.7463 13.7370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1318000 WRITING COORDINATES TO DCD FILE AT STEP 1318000 WRITING COORDINATES TO RESTART FILE AT STEP 1318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1318000 FINISHED WRITING RESTART VELOCITIES SMD 1318100 -15.0593 -8.14314 -7.56065 0 0 -84.1904 PRESSURE: 1318100 -11148 -428.045 -223.71 -428.045 -11985.3 -67.5839 -217.483 -74.2778 -13632 GPRESSURE: 1318100 839.233 -18.0931 -78.8618 -172.107 688.368 -221.242 -158.847 -124.471 -1308.33 PRESSAVG: 1318100 701.005 -0.136705 100.93 -0.136705 596.504 -24.2577 104.144 -27.6482 -1403.5 GPRESSAVG: 1318100 712.244 -1.17523 101.898 5.15002 586.839 -44.2667 88.9797 -17.3399 -1399.6 ENERGY: 1318100 6494.3583 12314.6657 5010.0023 246.2875 -113826.3172 1381.1611 1.3279 0.0000 35383.0502 -52995.4642 310.0043 -88378.5144 -52805.4110 309.5385 -12255.1120 73.0895 455819.3812 -35.3311 -33.5039 SMD 1318200 -15.3965 -8.28163 -7.02763 0 0 -269.706 PRESSURE: 1318200 -11488.9 97.9053 202.028 97.9053 -12097.5 -440.559 229.821 -450.45 -14145.3 GPRESSURE: 1318200 518.627 -38.9258 94.241 158.706 418.304 -189.929 114.475 -309.44 -1703.55 PRESSAVG: 1318200 720.859 31.9254 77.1435 31.9254 613.311 -17.403 93.9402 -24.3989 -1349.96 GPRESSAVG: 1318200 712.458 26.3661 68.9503 14.7089 624.545 -20.4606 92.6689 -23.8027 -1350.96 ENERGY: 1318200 6470.4352 12211.2663 5015.3463 235.4529 -114018.5277 1562.7677 3.5450 0.0000 35449.4179 -53070.2963 310.5858 -88519.7142 -52883.2910 310.0979 -12577.2058 -255.5380 456963.0451 -5.2628 -4.6522 SMD 1318300 -14.9775 -8.37223 -7.56927 0 0 -81.8898 PRESSURE: 1318300 -11672.4 -106.14 -120.168 -106.14 -11485.2 -128.368 -95.8545 -136.272 -13681.6 GPRESSURE: 1318300 781.277 -151.181 -126.936 -97.4922 801.066 -63.6857 -13.0561 -22.1266 -1520.47 PRESSAVG: 1318300 795.739 -25.124 106.883 -25.124 563.05 42.6562 132.847 33.353 -1286.51 GPRESSAVG: 1318300 792.728 -33.7294 119.184 -16.1801 557.343 41.3849 139.861 37.4508 -1280.99 ENERGY: 1318300 6450.0943 12194.4570 5009.1076 236.8143 -113815.9500 1582.0358 3.5029 0.0000 35330.6838 -53009.2542 309.5455 -88339.9380 -52824.6574 310.3021 -12279.7372 20.6253 456176.9015 24.0926 23.0261 SMD 1318400 -14.9978 -8.39041 -7.97071 0 -0 57.2182 PRESSURE: 1318400 -11814.3 178.812 291.249 178.812 -11985.5 -169.302 306.067 -178.908 -13518.7 GPRESSURE: 1318400 576.374 194.712 111.034 61.1349 510.797 -61.7576 55.421 -157.949 -1490.71 PRESSAVG: 1318400 847.543 26.6633 184.464 26.6633 501.734 -79.0657 203.864 -89.2957 -1254.87 GPRESSAVG: 1318400 846.191 27.319 175.078 28.3944 506.559 -65.3811 204.825 -95.8706 -1266.73 ENERGY: 1318400 6511.7503 12378.3386 5012.3291 246.3243 -113790.7606 1467.3927 4.1420 0.0000 35194.3743 -52976.1093 308.3512 -88170.4836 -52795.6990 310.4750 -12439.5177 -134.5124 455439.9183 31.4675 28.6743 SMD 1318500 -15.0101 -8.11018 -7.78096 0 0 -9.04762 PRESSURE: 1318500 -11792.4 76.6964 330.496 76.6964 -11572.3 -61.4155 343.553 -61.8735 -13816 GPRESSURE: 1318500 355.448 154.582 49.0743 133.431 457.204 -40.8893 68.9151 -108.734 -1557.17 PRESSAVG: 1318500 731.907 77.0695 69.2303 77.0695 542.262 -60.2242 83.7952 -65.0761 -1317.34 GPRESSAVG: 1318500 725.555 88.2324 69.6906 79.857 536.712 -65.8863 87.127 -75.4874 -1315.38 ENERGY: 1318500 6426.0609 12255.1931 4985.1813 251.7572 -113355.3466 1144.7079 2.2657 0.0000 35289.6210 -53000.5595 309.1857 -88290.1805 -52802.6200 309.5580 -12393.5656 -248.1739 456160.9289 -14.3895 -17.7060 SMD 1318600 -14.5682 -7.53572 -7.52227 0 0 -99.2602 PRESSURE: 1318600 -11090.8 86.1735 42.0705 86.1735 -11240.7 -235.147 43.0846 -234.931 -12991.4 GPRESSURE: 1318600 1215.33 192.533 -36.8622 -113.471 865.731 127.305 -141.739 -103.406 -730.421 PRESSAVG: 1318600 600.371 19.9296 116.172 19.9296 533.034 -39.0744 122.556 -36.7045 -1274.48 GPRESSAVG: 1318600 607.235 19.6321 114.667 9.25796 534.077 -38.6841 121.32 -25.9855 -1267.74 ENERGY: 1318600 6405.4851 12263.3189 4932.4856 267.6164 -113640.5936 1402.7050 1.9723 0.0000 35355.7232 -53011.2872 309.7649 -88367.0104 -52826.2176 309.2517 -11774.2887 450.2128 455253.6443 -47.0258 -42.1413 SMD 1318700 -14.4613 -7.59342 -7.47639 0 0 -115.547 PRESSURE: 1318700 -11490.8 -272.051 -134.835 -272.051 -11236.8 -299.139 -125.519 -306.19 -12738.5 GPRESSURE: 1318700 1103.72 -69.469 -78.7048 -279.633 888.958 -31.2766 -148.751 -143.028 -509.08 PRESSAVG: 1318700 696.165 -120.863 45.6402 -120.863 608.486 37.1691 50.8869 29.5675 -1276.57 GPRESSAVG: 1318700 693.223 -112.462 45.2788 -114.323 604.916 39.5003 51.144 28.3424 -1277.88 ENERGY: 1318700 6452.3056 12380.0548 5031.2098 253.1313 -113727.1357 1549.4699 2.3358 0.0000 35103.4734 -52955.1552 307.5548 -88058.6286 -52774.9491 309.9821 -11822.0408 494.5324 455209.7445 9.3603 6.7526 SMD 1318800 -14.9599 -8.12008 -7.56022 0 0 -86.7724 PRESSURE: 1318800 -12195.6 -449 -32.1575 -449 -11772.6 -8.28212 -16.9756 -11.0592 -13441.9 GPRESSURE: 1318800 247.399 -367.561 -82.8925 -441.502 422.916 72.7788 -28.6971 -72.0913 -1449.33 PRESSAVG: 1318800 671.162 -205.686 65.3268 -205.686 577.097 -71.1854 78.223 -75.3905 -1234.48 GPRESSAVG: 1318800 671.131 -209.014 68.711 -202.001 577.28 -70.8642 82.5281 -74.4863 -1238.39 ENERGY: 1318800 6501.5622 12290.2861 4962.2078 239.5899 -113375.2372 1100.2336 3.7867 0.0000 35323.5776 -52953.9931 309.4832 -88277.5708 -52766.5621 309.7591 -12470.0316 -259.6717 455282.1815 4.5935 3.3420 SMD 1318900 -15.3254 -8.69131 -7.46681 0 0 -119.569 PRESSURE: 1318900 -11795.9 -106.544 71.006 -106.544 -11554.8 -416.238 84.2847 -414.995 -13226.5 GPRESSURE: 1318900 661.646 -112.263 -38.9845 -21.0543 686.719 -197.058 -60.8579 -292.908 -1272.86 PRESSAVG: 1318900 634.814 -128.635 -10.3783 -128.635 761.406 -79.4943 5.47604 -78.1167 -1247.37 GPRESSAVG: 1318900 641.414 -132.235 -8.14273 -137.549 759.735 -72.712 0.177681 -82.1078 -1254.95 ENERGY: 1318900 6455.5102 12226.7078 4999.9232 247.0495 -113329.2781 1140.6111 2.4969 0.0000 35320.4993 -52936.4800 309.4562 -88256.9794 -52743.1102 309.9618 -12192.3995 25.1671 455440.8722 49.6153 48.7322 SMD 1319000 -14.3585 -8.65948 -7.99015 0 -0 61.889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1319000 -11710.4 -387.329 73.0063 -387.329 -11327.1 -185.486 80.0518 -190.321 -13733.5 GPRESSURE: 1319000 584.105 -122.06 48.8181 -84.4298 810.764 -24.4504 305.047 -78.7516 -1531.25 PRESSAVG: 1319000 604.441 -142.648 85.3654 -142.648 609.822 -69.097 94.9859 -72.281 -1251.99 GPRESSAVG: 1319000 598.195 -136.858 80.4477 -131.238 606.202 -80.1991 99.6662 -67.1484 -1241.95 TIMING: 1319000 CPU: 1372.47, 0.0228723/step Wall: 1372.47, 0.0228723/step, 37.7394 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1319000 6441.0448 12279.5331 4991.7913 253.9537 -113431.2684 1229.0709 2.5506 0.0000 35329.2586 -52904.0654 309.5330 -88233.3239 -52710.6487 309.1088 -12257.0016 -45.4598 455721.3617 -12.5754 -12.5160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1319000 WRITING COORDINATES TO DCD FILE AT STEP 1319000 WRITING COORDINATES TO RESTART FILE AT STEP 1319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1319000 FINISHED WRITING RESTART VELOCITIES SMD 1319100 -13.9342 -8.49062 -7.7966 0 0 -5.69748 PRESSURE: 1319100 -11264.6 -566.337 249.045 -566.337 -11280.9 -104.992 259.446 -110.211 -13070.6 GPRESSURE: 1319100 939.605 -350.584 353.291 -363.055 1083.51 -68.2145 338.118 -172.787 -1086.44 PRESSAVG: 1319100 686.08 -142.307 117.988 -142.307 620.008 68.9311 125.109 64.7227 -1267.12 GPRESSAVG: 1319100 683.348 -146.1 119.458 -150.397 619.42 76.3248 122.832 58.3617 -1265.92 ENERGY: 1319100 6472.4486 12304.3507 5035.1367 248.8559 -113417.6459 1307.5909 2.0963 0.0000 35178.2800 -52868.8869 308.2102 -88047.1669 -52687.2448 309.6482 -11872.0025 312.2253 454917.4918 12.9904 12.2829 SMD 1319200 -13.9642 -8.41421 -7.41412 0 0 -138.915 PRESSURE: 1319200 -11491.5 -304.492 93.2169 -304.492 -11779.9 289.487 105.167 300.83 -13112.3 GPRESSURE: 1319200 721.124 -170.293 319.041 -71.7377 576.232 153.126 326.851 126.437 -1107.84 PRESSAVG: 1319200 626.426 -141.816 80.1499 -141.816 635.76 17.0752 90.3932 18.4072 -1289.55 GPRESSAVG: 1319200 631.751 -151.12 84.084 -132.168 641.605 13.7449 96.3196 24.7561 -1299.43 ENERGY: 1319200 6487.8412 12381.8256 5003.4946 245.6686 -113454.9005 1311.6440 3.5589 0.0000 35081.0187 -52939.8489 307.3581 -88020.8677 -52755.9930 310.0589 -12127.9098 63.1710 454033.9433 -9.1207 -8.6901 LDB: ============= START OF LOAD BALANCING ============== 1384.66 LDB: ============== END OF LOAD BALANCING =============== 1384.66 SMD 1319300 -14.3193 -8.43434 -7.46284 0 0 -122.338 PRESSURE: 1319300 -11152.6 -155.808 -32.536 -155.808 -11015.3 -170.442 -28.0884 -162.299 -13931 GPRESSURE: 1319300 770.686 -50.1153 136.782 -7.86194 693.715 27.1575 -44.2581 -184.363 -1711.33 PRESSAVG: 1319300 773.971 -75.2289 112.161 -75.2289 603.405 25.6155 120.517 35.6984 -1314.91 GPRESSAVG: 1319300 779.72 -69.5612 114.534 -77.5424 597.453 28.2855 102.11 34.2963 -1309.95 ENERGY: 1319300 6457.0762 12201.4311 4946.0682 231.2634 -113262.2284 1214.0241 3.7321 0.0000 35354.5052 -52854.1281 309.7542 -88208.6333 -52666.1836 310.0429 -12032.9706 -82.3095 454740.0683 20.8226 22.4092 LDB: ============= START OF LOAD BALANCING ============== 1386.95 LDB: TIME 1386.95 LOAD: AVG 1.50296 MAX 1.54593 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2242 LDB: TIME 1386.95 LOAD: AVG 1.50296 MAX 1.54593 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2242 LDB: ============== END OF LOAD BALANCING =============== 1386.95 SMD 1319400 -14.7647 -8.44625 -7.54423 0 0 -94.4121 PRESSURE: 1319400 -10859.2 -299.615 -92.9496 -299.615 -11679.5 -191.394 -87.8541 -186.386 -13835.1 GPRESSURE: 1319400 1305.16 -180.833 143.424 -168.592 611.996 -100.247 215.68 -14.7749 -1483.63 PRESSAVG: 1319400 843.34 -10.2002 30.2374 -10.2002 579.614 -99.0922 35.9889 -91.6954 -1373.56 GPRESSAVG: 1319400 846.367 -11.0068 21.3267 -16.9682 588.609 -100.685 47.0675 -93.4401 -1377.72 ENERGY: 1319400 6385.7599 12293.1066 4968.1136 261.0929 -113421.9045 1311.5010 4.1442 0.0000 35407.9346 -52790.2516 310.2223 -88198.1862 -52601.2675 309.7086 -12124.6202 144.5079 454978.3002 16.4632 19.0860 SMD 1319500 -14.5942 -8.33502 -7.75508 0 0 -21.5124 PRESSURE: 1319500 -11477.9 -356.858 -331.246 -356.858 -11216.7 -220.893 -321.016 -221.46 -13821.3 GPRESSURE: 1319500 742.926 -120.578 -139.906 -57.8882 947.015 -170.623 -102.802 -98.0057 -1513.68 PRESSAVG: 1319500 811.817 -75.0162 17.1711 -75.0162 647.708 47.4132 26.5469 50.6031 -1515.4 GPRESSAVG: 1319500 806.748 -74.6091 27.5369 -70.2256 647.028 47.4133 21.06 48.7336 -1507.7 ENERGY: 1319500 6505.4700 12298.9794 4990.3883 268.6580 -113127.7555 1120.1946 2.8711 0.0000 35166.2718 -52774.9221 308.1050 -87941.1940 -52592.6489 310.0044 -12171.9757 58.7532 455759.0064 -18.6256 -17.9764 SMD 1319600 -14.7123 -7.88348 -7.30089 0 0 -179.641 PRESSURE: 1319600 -11601.4 -83.3401 -329.353 -83.3401 -11290.9 0.255508 -320.769 1.40766 -13571.9 GPRESSURE: 1319600 506.591 -199.406 -42.4534 -142.163 666.418 -24.8004 -140.557 140.703 -1495.56 PRESSAVG: 1319600 660.838 -42.2652 -33.4535 -42.2652 724.852 27.9299 -25.2947 28.7759 -1335.26 GPRESSAVG: 1319600 645.198 -39.9538 -41.8704 -52.7294 721.192 25.1052 -11.4109 31.2258 -1334.63 ENERGY: 1319600 6482.9563 12233.3091 4970.2149 253.0308 -113176.2613 1224.4212 2.5679 0.0000 35169.6186 -52840.1425 308.1343 -88009.7611 -52651.1277 309.2698 -12154.7173 -107.5156 455589.3638 16.8102 10.5870 SMD 1319700 -14.3968 -8.15052 -7.64315 0 0 -61.089 PRESSURE: 1319700 -12031.2 101.599 250.802 101.599 -12220.7 -242.589 254.194 -236.112 -14011.3 GPRESSURE: 1319700 203.439 37.6346 196.661 49.1115 190.317 -211.496 106.26 -20.7679 -1872.74 PRESSAVG: 1319700 707.077 -92.5572 -9.35219 -92.5572 614.522 122.241 -2.78366 129.036 -1336.37 GPRESSAVG: 1319700 722.246 -98.9371 -12.0945 -101.642 616.245 108.501 -7.00297 137.05 -1342.71 ENERGY: 1319700 6498.8304 12411.2728 4980.5509 250.4440 -113373.9953 1137.4192 2.5394 0.0000 35395.3905 -52697.5480 310.1124 -88092.9385 -52511.1103 310.9354 -12754.3821 -492.9933 456138.6413 -4.9223 -1.4049 SMD 1319800 -14.1115 -8.66937 -8.09173 0 -0 94.3983 PRESSURE: 1319800 -11153.7 -42.7829 -239.907 -42.7829 -11204.2 52.7806 -241.25 46.914 -13527.1 GPRESSURE: 1319800 1016.93 203.78 -218.108 195.345 870.659 -17.4911 -100.403 47.1078 -1450.4 PRESSAVG: 1319800 649.157 -19.8161 -48.2145 -19.8161 713.436 2.70881 -44.9809 0.834113 -1437.24 GPRESSAVG: 1319800 650.48 -21.302 -35.1157 4.74585 713.18 15.9758 -40.5134 2.11962 -1439.1 ENERGY: 1319800 6471.5049 12137.8962 4959.6310 237.8744 -113256.5220 1223.5547 1.9943 0.0000 35482.2344 -52741.8321 310.8733 -88224.0665 -52549.6109 310.7258 -11961.6924 145.7305 456491.3982 -24.8827 -25.1463 SMD 1319900 -13.8667 -8.73176 -7.90025 0 -0 27.5301 PRESSURE: 1319900 -11683 -8.30065 189.84 -8.30065 -11539.6 272.086 185.955 263.48 -13780.2 GPRESSURE: 1319900 394.042 244.149 109.221 140.911 580.135 86.0671 265.97 65.108 -1724.76 PRESSAVG: 1319900 717.851 82.1372 -38.6909 82.1372 657.662 60.4906 -41.9095 53.2376 -1422.42 GPRESSAVG: 1319900 714.865 94.093 -37.1719 72.6082 661.978 52.1745 -43.8262 46.1822 -1416.65 ENERGY: 1319900 6569.0639 12278.4211 4988.6126 238.5266 -113167.6138 1039.2989 2.4676 0.0000 35332.5436 -52718.6796 309.5618 -88051.2232 -52527.7866 310.2384 -12334.2757 -250.1956 456082.5132 -15.6371 -13.2684 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1320000 -13.9049 -8.74703 -7.52813 0 0 -102.089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1320000 -12229.3 -105.365 -71.3032 -105.365 -11559.6 -82.5135 -74.6145 -81.876 -13933.6 GPRESSURE: 1320000 193.049 -264.599 37.6404 -302.577 576.336 -43.2284 -123.748 10.4698 -1684.13 PRESSAVG: 1320000 678.748 -85.6974 72.4741 -85.6974 597.061 125.649 67.3926 124.135 -1324.3 GPRESSAVG: 1320000 681.698 -83.4614 63.5343 -91.8937 604.077 131.745 67.4276 123.542 -1321.85 TIMING: 1320000 CPU: 1395.34, 0.022867/step Wall: 1395.34, 0.022867/step, 37.7242 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320000 6554.0058 12304.1610 4997.6312 229.8589 -113264.9359 1146.4444 1.5133 0.0000 35234.2353 -52797.0860 308.7005 -88031.3213 -52611.5626 310.4996 -12574.1826 -304.9152 455303.9885 -16.1638 -12.0239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1320000 WRITING COORDINATES TO DCD FILE AT STEP 1320000 WRITING COORDINATES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART VELOCITIES SMD 1320100 -13.5927 -8.43047 -7.4091 0 0 -143.786 PRESSURE: 1320100 -11592.5 -179.008 217.913 -179.008 -11212.2 84.2698 222.244 77.3548 -13479.5 GPRESSURE: 1320100 1078.47 70.7441 153.623 -107.708 1054.51 90.5998 237.594 -68.0321 -1116.78 PRESSAVG: 1320100 590.055 -66.5656 141.547 -66.5656 704.643 5.44163 144.392 2.05549 -1243.88 GPRESSAVG: 1320100 589.095 -80.9043 144.688 -58.8332 701.467 0.448459 139.181 10.1925 -1250.88 ENERGY: 1320100 6501.7588 12302.9007 4957.2047 247.2373 -113687.5969 1380.4506 1.2100 0.0000 35423.4487 -52873.3862 310.3582 -88296.8349 -52681.5614 310.8266 -12094.7296 338.7342 454059.2830 16.9401 13.2289 SMD 1320200 -13.5228 -8.35383 -7.38267 0 0 -153.315 PRESSURE: 1320200 -11678.6 -449.891 37.015 -449.891 -11739.5 358.442 36.6613 352.461 -13753.6 GPRESSURE: 1320200 633.498 -184.059 215.04 -178.844 694.552 423.265 185.095 144.146 -1270.52 PRESSAVG: 1320200 585.998 -127.186 63.1219 -127.186 728.514 122.548 63.9722 114.75 -1352.15 GPRESSAVG: 1320200 583.957 -133.171 55.7931 -124.46 724.53 127.222 72.5252 108.825 -1348.13 ENERGY: 1320200 6541.5101 12275.3806 4952.3339 266.7263 -113571.1460 1267.9369 1.2001 0.0000 35396.6359 -52869.4221 310.1233 -88266.0580 -52676.4361 310.3605 -12390.5791 19.1768 454469.3186 -12.5475 -13.2152 SMD 1320300 -13.7603 -8.29384 -7.00697 0 0 -284.178 PRESSURE: 1320300 -10607.9 -406.858 79.9429 -406.858 -11217.8 298.463 84.1306 301.132 -13294.1 GPRESSURE: 1320300 1204.51 -229.509 144.529 -46.2576 1225.99 126.412 229.768 220.36 -926.924 PRESSAVG: 1320300 650.869 -181.952 70.1818 -181.952 703.824 114.363 69.481 112.067 -1320.76 GPRESSAVG: 1320300 640.216 -163.548 74.1121 -174.718 698.508 121.41 64.6182 108.112 -1316.39 ENERGY: 1320300 6555.4946 12319.8187 4974.0484 231.2686 -113520.9538 1188.3237 1.5949 0.0000 35401.0078 -52849.3971 310.1616 -88250.4049 -52669.9715 310.7193 -11706.5959 501.1946 454687.9321 11.3109 7.4454 SMD 1320400 -13.9226 -8.48929 -7.0516 0 0 -269.023 PRESSURE: 1320400 -11475 -328.346 -143.121 -328.346 -11554.3 326.946 -137.119 328.168 -13437.5 GPRESSURE: 1320400 752.808 -262.442 -107.967 -348.996 755.044 390.986 -96.9604 465.769 -1324.31 PRESSAVG: 1320400 619.563 -153.867 156.148 -153.867 638.456 -33.1043 162.829 -31.4557 -1247.53 GPRESSAVG: 1320400 628.729 -151.383 156.13 -165.258 637.419 -38.0551 168.07 -33.8625 -1255.41 ENERGY: 1320400 6464.6238 12211.5635 4927.9049 227.4500 -113557.2120 1267.3632 2.0108 0.0000 35553.9148 -52902.3809 311.5013 -88456.2957 -52709.3624 310.2929 -12155.5836 61.1797 455258.4686 3.4961 3.5780 SMD 1320500 -13.6177 -8.35912 -7.53542 0 0 -101.293 PRESSURE: 1320500 -11282.7 -160.446 3.85666 -160.446 -11644.5 -15.8893 2.69836 -6.19993 -13708.9 GPRESSURE: 1320500 900.521 -219.641 -53.5706 -37.8887 633.678 233.134 -84.2251 -29.8363 -1518.62 PRESSAVG: 1320500 604.231 -114.056 66.5541 -114.056 681.434 71.6568 70.1878 75.1507 -1336.47 GPRESSAVG: 1320500 600.985 -119.039 63.1631 -109.759 682.948 64.4049 59.7699 77.4781 -1333.97 ENERGY: 1320500 6457.0240 12467.8068 4957.3580 240.9711 -113521.7704 1264.7626 1.8318 0.0000 35177.3396 -52954.6764 308.2020 -88132.0160 -52768.7820 310.2812 -12212.0160 5.1928 455667.5329 -16.9345 -16.6798 SMD 1320600 -13.6089 -8.02759 -7.79198 0 0 -12.5147 PRESSURE: 1320600 -11314.5 -302.89 46.6946 -302.89 -10725.2 75.0682 51.4943 91.1256 -13338.7 GPRESSURE: 1320600 855.521 177.883 -143.756 271.609 1097.92 16.8689 23.1929 151.265 -1134.11 PRESSAVG: 1320600 651.857 -102.624 -15.5128 -102.624 782.536 201.734 -12.0667 213.739 -1378.69 GPRESSAVG: 1320600 648.515 -102.7 -13.9014 -105.997 782.5 201.147 -10.084 211.233 -1382.95 ENERGY: 1320600 6516.7233 12348.8498 4944.5272 260.7185 -113744.1639 1372.5932 3.0607 0.0000 35376.8349 -52920.8564 309.9498 -88297.6913 -52735.5421 310.1870 -11792.8080 273.1132 455183.6958 18.5690 16.0225 SMD 1320700 -14.0385 -7.8744 -7.86665 0 -0 13.0797 PRESSURE: 1320700 -12674.8 -383.838 -134.373 -383.838 -11616.1 540.519 -131.516 551.014 -14638.9 GPRESSURE: 1320700 -323.058 -201.672 16.4148 -33.7662 256.514 241.357 45.5864 217.665 -2497.7 PRESSAVG: 1320700 610.821 -131.69 -0.0909992 -131.69 789.072 162.524 4.43231 176.005 -1429.89 GPRESSAVG: 1320700 609.147 -132.306 5.4946 -129.231 783.944 162.322 8.47929 177.428 -1418.13 ENERGY: 1320700 6568.9794 12301.6726 4951.8603 256.1129 -113175.4334 763.4332 2.1550 0.0000 35415.5229 -52915.6971 310.2888 -88331.2200 -52721.5074 310.8990 -12976.5771 -854.7475 456524.8426 -9.9993 -8.3462 SMD 1320800 -14.2154 -8.02999 -7.61066 0 0 -76.1983 PRESSURE: 1320800 -11384.1 -529.206 -256.468 -529.206 -11159.5 178.26 -258.55 190.022 -13275.8 GPRESSURE: 1320800 826.473 -257.743 -79.5166 -252.992 1103.32 55.6208 -42.3887 128.894 -1023.37 PRESSAVG: 1320800 546.754 -105.373 6.67128 -105.373 717.887 145.771 6.42239 154.725 -1174.44 GPRESSAVG: 1320800 555.539 -111.453 3.33644 -112.043 724.554 151.299 5.15044 151.717 -1184.16 ENERGY: 1320800 6393.2186 12359.0343 4919.0177 261.9759 -113547.1077 1235.1545 1.9366 0.0000 35416.6522 -52960.1180 310.2987 -88376.7702 -52766.5216 310.2102 -11939.7933 302.1407 454682.8174 30.0670 31.9765 SMD 1320900 -14.6011 -8.31185 -7.12888 0 0 -243.913 PRESSURE: 1320900 -11292.5 -231.599 -387.522 -231.599 -10649.4 45.8606 -382.08 56.2614 -13060.5 GPRESSURE: 1320900 844.381 -76.0934 -98.5067 -269.158 1331.31 -36.9874 -270.917 211.69 -916.651 PRESSAVG: 1320900 593.762 -100.239 -14.7271 -100.239 746.252 102.993 -11.9623 111.695 -1322.92 GPRESSAVG: 1320900 593.352 -103.511 -21.4557 -100.647 749.54 106.353 -2.70272 114.138 -1326.96 ENERGY: 1320900 6409.4676 12455.1846 4938.5097 246.6082 -113862.1898 1364.9393 2.1272 0.0000 35438.4964 -53006.8568 310.4901 -88445.3532 -52818.8972 310.2828 -11667.4523 419.6788 454575.9109 5.6987 5.3097 SMD 1321000 -15.4496 -8.28564 -6.93662 0 0 -311.049 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1321000 -11654.1 -145.689 -231.371 -145.689 -11511.2 243.772 -220.727 254.305 -13388 GPRESSURE: 1321000 459.111 41.6082 -219.572 -50.3345 542.618 -34.4179 -97.2539 0.806817 -842.443 PRESSAVG: 1321000 516.232 -17.1415 11.3873 -17.1415 785.794 96.3856 19.3504 108.668 -1303.37 GPRESSAVG: 1321000 519.396 -3.36962 16.3525 -11.9792 785.633 95.641 10.2372 103.055 -1297.73 TIMING: 1321000 CPU: 1418.14, 0.0227996/step Wall: 1418.14, 0.0227996/step, 37.6067 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1321000 6432.8544 12369.0534 4974.1176 246.3680 -113758.0672 1286.3331 1.1821 0.0000 35413.7602 -53034.3984 310.2733 -88448.1585 -52849.8490 310.6888 -12184.4373 53.0956 454970.5423 -0.4474 2.4335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1321000 WRITING COORDINATES TO DCD FILE AT STEP 1321000 WRITING COORDINATES TO RESTART FILE AT STEP 1321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1321000 FINISHED WRITING RESTART VELOCITIES SMD 1321100 -15.6023 -7.77325 -7.56427 0 0 -93.3561 PRESSURE: 1321100 -12019 -510.28 177.352 -510.28 -12016.2 358.868 193.382 377.491 -14227.7 GPRESSURE: 1321100 193.683 -487.14 43.1026 -345.657 163.119 105.754 138.048 10.5803 -1967.29 PRESSAVG: 1321100 589.122 -137.402 127.057 -137.402 722.355 55.6566 140.633 74.8265 -1244.4 GPRESSAVG: 1321100 586.914 -144.016 122.356 -137.916 713.487 54.4324 138.004 79.2988 -1241.52 ENERGY: 1321100 6498.3417 12248.0461 4945.5357 240.4734 -113151.3869 881.7568 2.9356 0.0000 35093.3919 -53240.9057 307.4665 -88334.2976 -53054.3130 309.8142 -12754.2765 -536.8288 456257.0740 22.3575 19.6257 SMD 1321200 -15.4196 -7.45354 -7.95824 0 -0 43.1601 PRESSURE: 1321200 -11679.9 -374.958 54.9423 -374.958 -11291.3 7.10148 62.4642 24.275 -13740.1 GPRESSURE: 1321200 770.662 -297.203 119.419 -228.38 700.217 -80.4767 -7.5449 -42.495 -1247.68 PRESSAVG: 1321200 589.433 -146.732 106.044 -146.732 789.093 -7.5941 117.856 6.79388 -1380.69 GPRESSAVG: 1321200 586.749 -140.624 108.832 -149.281 794.604 -12.6128 119.292 15.1888 -1381.14 ENERGY: 1321200 6457.8077 12291.0285 4946.3342 241.4385 -113457.2189 1124.8951 3.8190 0.0000 35169.1693 -53222.7266 308.1304 -88391.8959 -53021.8781 307.8358 -12237.0936 74.3984 454596.4810 -0.7221 0.0723 SMD 1321300 -15.5324 -7.72534 -7.95386 0 -0 41.2918 PRESSURE: 1321300 -11728.7 -105.622 233.328 -105.622 -11409.6 129.995 244.086 140.529 -14062.9 GPRESSURE: 1321300 661.623 -246.55 75.2387 -27.2783 810.358 22.177 191.006 22.4662 -1694.1 PRESSAVG: 1321300 572.457 -174.843 158.651 -174.843 758.521 81.9289 165.08 96.0126 -1426.07 GPRESSAVG: 1321300 577.331 -179.929 166.574 -170.461 758.059 79.5854 165.895 108.209 -1422.95 ENERGY: 1321300 6480.4793 12202.5963 4959.0927 273.5658 -113322.6651 1140.5888 3.1995 0.0000 35034.7139 -53228.4286 306.9524 -88263.1426 -53037.8416 307.8968 -12400.4107 -74.0408 455716.4864 -31.6961 -29.1874 SMD 1321400 -15.1513 -7.51384 -7.77667 0 0 -20.6123 PRESSURE: 1321400 -11509.2 -159.476 329.236 -159.476 -11828.4 343.336 331.518 351.111 -13608.9 GPRESSURE: 1321400 903.584 15.5844 185.179 -109.283 386.084 200.633 236.308 128.919 -1170.49 PRESSAVG: 1321400 753.505 -116.912 142.745 -116.912 741.457 73.3968 149.292 81.6165 -1491.51 GPRESSAVG: 1321400 755.312 -125.531 134.659 -117.66 738.179 84.5261 141.847 74.0071 -1488.25 ENERGY: 1321400 6432.6928 12304.4286 4956.8711 240.9816 -113696.8574 1225.1916 2.4127 0.0000 35295.4877 -53238.7914 309.2371 -88534.2790 -53060.6465 308.0322 -12315.4793 39.7268 454417.1656 1.1516 1.7478 SMD 1321500 -14.3044 -7.6366 -7.63887 0 0 -68.8294 PRESSURE: 1321500 -11748.3 2.92709 438.554 2.92709 -12209.1 -41.4629 445.542 -26.914 -14039 GPRESSURE: 1321500 622.4 -50.5545 295.089 39.3457 182.269 -50.8827 368.824 -137.589 -1636.78 PRESSAVG: 1321500 739.68 -50.8964 134.229 -50.8964 657.504 2.04779 139.714 11.6909 -1417.75 GPRESSAVG: 1321500 725.337 -43.9659 133.164 -53.9838 659.322 -0.223033 153.465 6.37294 -1419.18 ENERGY: 1321500 6534.6147 12207.2916 4993.1977 251.0631 -113298.4506 926.0212 3.5861 0.0000 35100.6286 -53282.0475 307.5299 -88382.6761 -53093.8437 307.5903 -12665.4689 -277.3690 455124.8774 -6.8563 -11.5071 SMD 1321600 -13.9534 -7.59749 -7.5548 0 0 -98.3813 PRESSURE: 1321600 -11572.9 -203.888 496.485 -203.888 -11920.1 230.299 499.564 247.054 -13708.7 GPRESSURE: 1321600 486.211 -196.763 249.135 -29.7909 579.163 208.059 290.843 179.599 -1368.04 PRESSAVG: 1321600 741.822 -25.5489 75.0178 -25.5489 690.556 133.959 77.5736 151.595 -1411.3 GPRESSAVG: 1321600 751.809 -30.821 80.6653 -18.5975 694.259 134.445 66.4146 140.446 -1415.4 ENERGY: 1321600 6499.4523 12271.7842 5025.5596 249.2152 -113561.7933 963.2336 3.8633 0.0000 35152.6654 -53396.0197 307.9858 -88548.6850 -53206.7014 308.6192 -12400.5755 -100.8879 454978.8678 7.0253 10.2212 SMD 1321700 -14.3301 -7.64364 -7.08878 0 0 -260.624 PRESSURE: 1321700 -11707.6 -171.16 232.155 -171.16 -11586 102.677 239.491 116.294 -14087.2 GPRESSURE: 1321700 349.988 -204.786 271.303 -175.266 863.902 117.728 120.328 240.153 -1586.5 PRESSAVG: 1321700 754.239 -97.3013 120.473 -97.3013 670.171 105.59 125.227 120.023 -1447.25 GPRESSAVG: 1321700 755.107 -93.9502 113.16 -109.528 672.128 102.149 130.49 131.447 -1438.05 ENERGY: 1321700 6472.8448 12171.5461 5016.6883 239.2656 -113621.8668 1166.7129 2.6273 0.0000 35244.5463 -53307.6355 308.7908 -88552.1818 -53115.9443 308.9392 -12460.2491 -124.2040 454746.8051 -7.6127 -3.6045 SMD 1321800 -14.9733 -7.5427 -7.41836 0 0 -146.476 PRESSURE: 1321800 -11397.2 -157.573 -52.4387 -157.573 -11664.6 -111.649 -43.6754 -94.8542 -13653.4 GPRESSURE: 1321800 767.461 0.527584 -67.8542 -98.3954 773.168 -47.6408 116.709 -137.952 -1230.31 PRESSAVG: 1321800 716.666 -64.4465 -32.0068 -64.4465 723.58 126.719 -24.9069 141.919 -1487.52 GPRESSAVG: 1321800 711.163 -54.403 -26.6284 -64.23 714.917 126.393 -25.8792 142.511 -1489.84 ENERGY: 1321800 6489.2094 12218.8572 4942.8568 229.9810 -113717.7090 1333.0783 2.0597 0.0000 35269.3228 -53232.3439 309.0079 -88501.6666 -53048.8072 308.7335 -12238.4205 103.4387 454766.8612 -15.7574 -21.2531 SMD 1321900 -15.1934 -7.82816 -7.71939 0 0 -42.2452 PRESSURE: 1321900 -11808.4 -43.6202 21.2096 -43.6202 -11792.9 -286.485 24.3746 -280.036 -13763.9 GPRESSURE: 1321900 638.717 64.892 33.1608 63.5184 464.484 -27.162 -0.663448 -57.0776 -1339.34 PRESSAVG: 1321900 761.854 -52.4748 123.881 -52.4748 735.878 118.457 132.017 129.067 -1410.01 GPRESSAVG: 1321900 760.041 -57.6577 123.747 -45.0525 744.142 129.538 134.465 123.336 -1411.69 ENERGY: 1321900 6435.7369 12258.6494 4974.7508 256.4515 -113490.0078 1147.0729 0.8266 0.0000 35160.6424 -53255.8773 308.0557 -88416.5197 -53070.7941 308.6835 -12455.0241 -78.7147 455783.1763 29.2400 30.8301 SMD 1322000 -15.0537 -7.45708 -7.73517 0 0 -37.1129 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1322000 -11486.3 -223.761 213.753 -223.761 -11187.8 429.286 209.508 436.894 -13516.5 GPRESSURE: 1322000 724.154 3.57288 148.695 -146.273 869.09 247.356 230.19 332.854 -1101.61 PRESSAVG: 1322000 675.684 15.2533 107.979 15.2533 731.885 78.099 106.448 87.0924 -1424.56 GPRESSAVG: 1322000 683.867 7.13262 106.885 14.1324 721.897 65.2366 106.554 83.9703 -1429.7 TIMING: 1322000 CPU: 1441.05, 0.0229104/step Wall: 1441.05, 0.0229104/step, 37.783 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1322000 6457.7597 12332.7331 5041.7257 270.1565 -113699.2798 1318.2607 1.4600 0.0000 35113.6924 -53163.4917 307.6443 -88277.1841 -52978.0218 308.5272 -12063.5393 163.8769 454772.6724 -5.6620 -7.9794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1322000 WRITING COORDINATES TO DCD FILE AT STEP 1322000 WRITING COORDINATES TO RESTART FILE AT STEP 1322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1322000 FINISHED WRITING RESTART VELOCITIES SMD 1322100 -15.4957 -7.73389 -7.25731 0 0 -203.465 PRESSURE: 1322100 -11120.8 12.0699 246.152 12.0699 -11485.1 346.495 259.576 356.058 -13667.2 GPRESSURE: 1322100 970.461 116.302 113.207 -41.5117 693.676 279.983 280.156 92.9718 -1270.94 PRESSAVG: 1322100 753.093 -104.069 74.9089 -104.069 673.777 59.2446 78.9862 65.8855 -1423.83 GPRESSAVG: 1322100 746.729 -95.3417 72.0387 -108.564 678.356 54.0128 79.5078 69.6692 -1427.31 ENERGY: 1322100 6523.4956 12116.9383 4976.4972 246.5984 -113631.5395 1318.8748 1.3554 0.0000 35338.3924 -53109.3873 309.6130 -88447.7797 -52921.6379 309.2509 -12091.0410 131.0671 455185.7753 1.0149 -0.7430 SMD 1322200 -15.1787 -7.34339 -7.06965 0 0 -269.006 PRESSURE: 1322200 -11660.9 157.23 152.345 157.23 -11602.6 301.379 171.052 316.504 -13685.9 GPRESSURE: 1322200 612.759 83.6235 219.219 165.42 610.911 120.745 375.006 234.453 -1428.38 PRESSAVG: 1322200 707.754 -59.5677 140.996 -59.5677 659.263 147.096 157.379 160.663 -1402.36 GPRESSAVG: 1322200 715.973 -68.9271 147.649 -60.0347 663.5 157.53 148.213 154.905 -1404.11 ENERGY: 1322200 6512.7670 12247.9841 4914.0403 237.9904 -113676.1587 1228.9904 2.5001 0.0000 35475.9111 -53055.9753 310.8179 -88531.8864 -52872.1966 309.5661 -12316.4900 -68.2357 455635.2168 -11.7817 -8.2106 SMD 1322300 -14.8397 -7.23213 -7.09712 0 0 -259.81 PRESSURE: 1322300 -11488.1 185.915 214.931 185.915 -11704.3 67.5387 221.262 61.2303 -13586.6 GPRESSURE: 1322300 827.953 90.6623 275.869 161.101 748.76 -81.7613 208.792 18.8553 -1484.7 PRESSAVG: 1322300 746.389 -18.3963 89.2171 -18.3963 804.316 188.017 102.515 189.695 -1469.42 GPRESSAVG: 1322300 745.058 1.0855 78.7787 -21.7611 801.969 187.837 110.799 209.695 -1470.36 ENERGY: 1322300 6498.6083 12363.2658 4938.2872 269.2172 -113776.5171 1313.1710 1.4969 0.0000 35285.3793 -53107.0914 309.1485 -88392.4707 -52915.4982 309.3678 -12259.6850 30.6720 455166.6024 27.0960 25.5559 SMD 1322400 -15.1749 -7.67816 -7.31051 0 0 -186.026 PRESSURE: 1322400 -11558.9 8.3211 228.602 8.3211 -11811.4 206.94 243.633 204.836 -13317.2 GPRESSURE: 1322400 852.74 -108.263 215.868 -34.712 678.948 71.3803 300.791 -94.1717 -1261.97 PRESSAVG: 1322400 738.211 -17.4208 174.902 -17.4208 717.256 155.371 186.049 148.765 -1522.6 GPRESSAVG: 1322400 746.578 -27.1522 185.055 -15.3354 711.056 161.582 175.353 123.27 -1512.66 ENERGY: 1322400 6466.6293 12258.3259 4971.9117 240.4388 -113718.5798 1307.0395 1.2911 0.0000 35319.4460 -53153.4975 309.4470 -88472.9435 -52965.0902 309.6936 -12229.1659 89.9074 455181.4933 -22.3760 -18.3418 SMD 1322500 -15.1041 -8.30552 -7.85084 0 -0 1.33236 PRESSURE: 1322500 -12511.7 -132.727 166.99 -132.727 -11579.8 404.354 181.133 399.037 -13845.1 GPRESSURE: 1322500 187.134 -97.166 28.4009 -197.107 454.348 209.406 167.52 127.41 -1669.52 PRESSAVG: 1322500 679.565 -60.1581 132.474 -60.1581 737.664 26.2128 147.005 24.0753 -1492.69 GPRESSAVG: 1322500 671.731 -66.7939 124.818 -57.0311 732.569 8.85609 157.538 41.2773 -1500.07 ENERGY: 1322500 6476.5933 12331.9892 4934.6634 233.1510 -113653.3992 1191.4405 1.2547 0.0000 35300.7423 -53183.5647 309.2831 -88484.3070 -53003.1281 309.4834 -12645.5375 -342.6796 456276.9172 -25.1537 -31.9221 SMD 1322600 -15.024 -8.30176 -7.84927 0 -0 0.440341 PRESSURE: 1322600 -11819.7 -101.747 60.0478 -101.747 -11660.3 339.479 74.7744 336.384 -14055.5 GPRESSURE: 1322600 682.546 -51.1548 -0.605784 -143.778 747.922 297.634 23.1878 173.865 -1727.73 PRESSAVG: 1322600 683.635 -26.3774 196.468 -26.3774 693.503 4.18783 210.882 2.07324 -1381.86 GPRESSAVG: 1322600 680.192 -20.5311 194.187 -35.1612 692.282 16.6184 216.024 4.42682 -1378.27 ENERGY: 1322600 6485.2590 12397.7809 4961.4972 249.7761 -113766.2830 1280.2592 1.3996 0.0000 35080.1927 -53310.1183 307.3508 -88390.3110 -53128.3902 308.7446 -12511.8369 -99.0871 455814.7476 -1.5749 -1.9324 SMD 1322700 -14.829 -8.0101 -7.769 0 0 -27.792 PRESSURE: 1322700 -12181.9 -35.3438 143.989 -35.3438 -11742.7 78.3381 160.006 78.0166 -13803.4 GPRESSURE: 1322700 337.659 138.705 166.587 -14.9283 454.14 -145.153 26.5063 -7.20807 -1821.9 PRESSAVG: 1322700 733.185 -24.0252 229.377 -24.0252 839.845 54.3564 243.858 51.3632 -1432.03 GPRESSAVG: 1322700 738.429 -26.4973 228.735 -19.1182 838.059 50.6668 243.764 50.1691 -1434.79 ENERGY: 1322700 6554.0489 12258.2304 4983.7039 260.1363 -113573.2049 1162.7071 1.8940 0.0000 35065.1197 -53287.3646 307.2188 -88352.4843 -53104.0956 308.9642 -12575.9942 -343.3679 456498.3628 47.0012 47.2338 SMD 1322800 -14.7821 -8.03931 -7.39866 0 0 -156.793 PRESSURE: 1322800 -11160 -312.873 163.992 -312.873 -11048.8 138.372 176.465 131.959 -13167.8 GPRESSURE: 1322800 1259.56 -6.51042 173.839 -199.149 824.715 70.6449 106.316 68.5272 -1121.05 PRESSAVG: 1322800 688.7 -79.6035 211.505 -79.6035 789.409 156.955 227.399 152.764 -1466.86 GPRESSAVG: 1322800 682.394 -88.2725 212.107 -75.38 799.169 159.652 221.301 151.247 -1472.92 ENERGY: 1322800 6411.0181 12268.9446 4963.8760 246.9362 -114002.1999 1543.6778 1.7076 0.0000 35228.6044 -53337.4353 308.6511 -88566.0397 -53149.7289 308.3156 -11792.2077 321.0727 455065.8893 3.7490 2.8793 SMD 1322900 -15.4281 -8.82014 -7.0695 0 0 -271.49 PRESSURE: 1322900 -11709.3 140.754 -100.012 140.754 -11132.1 -50.6604 -84.5935 -54.6003 -13526.6 GPRESSURE: 1322900 604.5 -8.40861 -75.7541 66.3937 1071.95 92.5018 -96.5066 94.2078 -1297.85 PRESSAVG: 1322900 567.869 18.8176 173.956 18.8176 894.497 93.1193 190.715 88.6208 -1456.4 GPRESSAVG: 1322900 572.846 18.8681 184.164 19.0671 892.373 101.122 185.721 87.1777 -1441.15 ENERGY: 1322900 6411.9935 12241.6654 4995.6504 253.9831 -113978.9642 1328.9994 1.7445 0.0000 35373.5510 -53371.3767 309.9211 -88744.9277 -53180.7685 309.7290 -12122.6597 126.2004 454871.5354 1.9894 8.0226 SMD 1323000 -15.8057 -9.21805 -6.95994 0 0 -309.898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1323000 -11390.9 -181.821 351.415 -181.821 -11188.7 117.645 366.121 124.392 -14005.1 GPRESSURE: 1323000 691.85 -93.1286 332.071 -107.844 920.286 134.357 203.156 71.7858 -1763.14 PRESSAVG: 1323000 643.643 -0.0658435 75.1253 -0.0658435 866.368 70.5843 89.2945 71.6381 -1565.89 GPRESSAVG: 1323000 642.845 15.256 69.835 -4.64993 879.136 60.5254 96.8932 71.8718 -1571.7 TIMING: 1323000 CPU: 1463.99, 0.0229382/step Wall: 1463.99, 0.0229382/step, 37.8226 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1323000 6467.1878 12246.6737 4972.7204 248.3126 -113886.1221 1411.9877 2.1379 0.0000 35230.8331 -53306.2690 308.6706 -88537.1020 -53114.3129 309.8780 -12194.8948 -50.3349 455207.4469 -18.6251 -16.5742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1323000 WRITING COORDINATES TO DCD FILE AT STEP 1323000 WRITING COORDINATES TO RESTART FILE AT STEP 1323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1323000 FINISHED WRITING RESTART VELOCITIES SMD 1323100 -16.1248 -9.07058 -7.10531 0 0 -259.745 PRESSURE: 1323100 -11826 -1.351 210.494 -1.351 -11198.5 -30.2159 223.847 -18.9002 -14241.9 GPRESSURE: 1323100 812.199 -78.7103 61.0013 87.4649 859.592 -88.2905 151.633 -36.9552 -1762.09 PRESSAVG: 1323100 624.072 -56.9805 137.086 -56.9805 842.08 57.9733 151.413 64.4519 -1499.27 GPRESSAVG: 1323100 625.882 -55.6016 130.554 -56.3339 833.357 61.9108 163.328 68.6517 -1505.83 ENERGY: 1323100 6327.9396 12275.4941 5063.6551 256.7831 -113765.2622 1273.4344 2.0467 0.0000 35275.5956 -53290.3135 309.0628 -88565.9092 -53094.6299 308.9238 -12422.1640 -30.0997 455325.6825 -11.0406 -15.5305 SMD 1323200 -15.7765 -8.84786 -7.62423 0 0 -79.8212 PRESSURE: 1323200 -12513.2 -84.4929 251.763 -84.4929 -11996 140.806 252.776 154.982 -13898.3 GPRESSURE: 1323200 379.743 -113.088 235.093 4.94375 291.495 229.839 -24.671 229.56 -1702.59 PRESSAVG: 1323200 537.492 -19.8754 209.562 -19.8754 725.94 115.04 215.761 127.916 -1353.28 GPRESSAVG: 1323200 536.942 -25.9988 212.592 -13.0972 725.573 115.573 198.196 118.428 -1343.84 ENERGY: 1323200 6432.9384 12239.5389 4998.0735 244.9281 -113711.5873 1232.5035 1.4726 0.0000 35153.2049 -53408.9274 307.9905 -88562.1323 -53220.4816 308.2330 -12802.4798 -343.7852 455116.9447 -29.9495 -27.1099 LDB: ============= START OF LOAD BALANCING ============== 1476.2 LDB: ============== END OF LOAD BALANCING =============== 1476.2 SMD 1323300 -15.299 -8.50853 -7.5552 0 0 -104.148 PRESSURE: 1323300 -11978.9 -209.969 275.778 -209.969 -11029.4 276.857 278.888 283.531 -13617.4 GPRESSURE: 1323300 428.88 -16.6585 209.233 -167.844 878.259 331.562 231.042 375.987 -1525.25 PRESSAVG: 1323300 565.253 9.94512 88.0659 9.94512 862.934 124.546 89.6104 133.067 -1356.2 GPRESSAVG: 1323300 556.058 15.8413 99.2906 3.75231 868.482 116.376 96.9992 136.779 -1360.2 ENERGY: 1323300 6384.9611 12406.5068 4963.5950 258.9161 -113444.9547 1037.3115 1.0572 0.0000 35089.9574 -53302.6497 307.4364 -88392.6071 -53105.2505 308.2780 -12208.5578 -72.7033 456137.2459 23.9970 21.4468 LDB: ============= START OF LOAD BALANCING ============== 1478.49 LDB: TIME 1478.49 LOAD: AVG 1.50254 MAX 1.56469 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22323 LDB: TIME 1478.49 LOAD: AVG 1.50254 MAX 1.56469 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22323 LDB: ============== END OF LOAD BALANCING =============== 1478.49 SMD 1323400 -14.8867 -7.79681 -7.38188 0 0 -164.707 PRESSURE: 1323400 -12129.9 -161.245 384.187 -161.245 -11616.7 207.793 386.186 208.761 -13881.4 GPRESSURE: 1323400 655.842 -43.1165 231.328 -12.4707 970.743 167.231 343.887 102.404 -1378.87 PRESSAVG: 1323400 605.757 5.22988 148.892 5.22988 789.051 165.561 147.675 167.84 -1438.65 GPRESSAVG: 1323400 614.864 5.99274 150.275 -7.13411 781.58 165.508 146.541 169.698 -1441.06 ENERGY: 1323400 6500.1931 12266.6606 4962.3103 255.7301 -113811.1539 1314.0095 0.6910 0.0000 35185.7202 -53325.8391 308.2754 -88511.5592 -53139.0255 309.4073 -12542.6541 82.5702 454152.7598 -14.6124 -14.8705 SMD 1323500 -14.7925 -7.9862 -7.30781 0 0 -190.786 PRESSURE: 1323500 -11463.7 -50.3528 358.804 -50.3528 -11504.1 689.829 363.03 686.814 -13915.7 GPRESSURE: 1323500 789.877 131.813 341.477 87.6927 840.678 682.127 381.46 380.931 -1594.87 PRESSAVG: 1323500 609.433 -23.4048 105.597 -23.4048 676.383 213.256 111.6 211.905 -1265.26 GPRESSAVG: 1323500 601.139 -30.9468 94.5653 -2.48599 672.618 212.631 116.587 210.264 -1268.74 ENERGY: 1323500 6456.1563 12409.4933 4953.9408 246.0773 -113644.5419 1120.3878 0.3898 0.0000 35029.0598 -53429.0368 306.9028 -88458.0966 -53242.5249 308.6690 -12294.4958 11.8945 454849.6516 6.8515 1.6710 SMD 1323600 -14.8519 -7.66163 -7.43621 0 0 -146.527 PRESSURE: 1323600 -11037.7 408.038 251.359 408.038 -11003.3 231.916 254.201 232.346 -13265.8 GPRESSURE: 1323600 863.819 465.944 118.789 -47.5792 1030.68 162.225 79.9118 64.6508 -1361.88 PRESSAVG: 1323600 605.279 8.03504 233.892 8.03504 725.481 194.614 235.776 194.19 -1288.46 GPRESSAVG: 1323600 608.079 3.88046 239.835 3.95724 726.116 198.2 225.84 191.554 -1291.31 ENERGY: 1323600 6369.4048 12303.4591 5003.0966 241.5114 -113772.1473 1193.9402 0.4609 0.0000 35205.3384 -53454.9359 308.4473 -88660.2743 -53267.6509 308.0618 -11768.9052 177.5398 454485.8285 14.1014 14.2951 SMD 1323700 -15.1065 -7.52228 -7.90623 0 -0 16.4083 PRESSURE: 1323700 -11482.8 -186.217 303.549 -186.217 -10798.4 726.222 303.208 724.573 -13237.2 GPRESSURE: 1323700 525.071 -210.069 125.754 -92.1841 1110.17 526.418 213.021 366.435 -1190.09 PRESSAVG: 1323700 552.479 -62.3831 115.771 -62.3831 753.851 204.761 116.45 201.378 -1376.38 GPRESSAVG: 1323700 558.298 -52.9226 110.563 -70.9764 747.638 205.451 119.953 195.328 -1373.83 ENERGY: 1323700 6482.6770 12262.7803 4945.7190 232.5844 -113778.0132 1140.6564 0.4398 0.0000 35242.7008 -53470.4555 308.7746 -88713.1563 -53286.1239 308.6730 -11839.4687 148.3825 453985.9997 -23.3506 -22.6321 SMD 1323800 -15.3137 -7.8608 -8.33354 0 -0 164.505 PRESSURE: 1323800 -11769.9 231.642 129.606 231.642 -11458.5 -201.656 127.163 -204.139 -13486.1 GPRESSURE: 1323800 264.939 256.909 26.6527 146.141 289.913 -261.093 75.8054 -216.475 -1623.77 PRESSAVG: 1323800 524.722 -33.7854 46.9181 -33.7854 807.029 265.196 43.6695 263.285 -1346.8 GPRESSAVG: 1323800 531.998 -50.3194 51.07 -29.699 814.98 268.888 45.0236 272.356 -1348.82 ENERGY: 1323800 6453.2819 12321.5987 5006.7397 248.1392 -113489.1969 950.6360 0.6760 0.0000 35260.8602 -53247.2653 308.9337 -88508.1255 -53055.9857 308.8596 -12238.1416 -356.3048 455206.2631 -5.0151 -0.6134 SMD 1323900 -14.8148 -7.9323 -7.7104 0 0 -52.3163 PRESSURE: 1323900 -11763.5 -171.507 187.087 -171.507 -11015.6 299.328 189.617 297.658 -12927.4 GPRESSURE: 1323900 713.951 -182.469 32.5973 -244.234 769.228 115.992 73.9283 89.9556 -1100.86 PRESSAVG: 1323900 578.481 -76.8668 133.237 -76.8668 785.29 181.069 136.21 176.919 -1291.49 GPRESSAVG: 1323900 568.191 -69.4439 127.556 -77.2579 793.659 175.239 132.137 181.203 -1280.16 ENERGY: 1323900 6307.7438 12266.1058 4963.0436 238.9493 -113541.4203 993.0555 0.7538 0.0000 35466.4336 -53305.3350 310.7348 -88771.7686 -53116.6490 309.1673 -11902.1888 127.4398 454599.1954 24.0940 27.2294 SMD 1324000 -14.5383 -7.58921 -6.87142 0 0 -344.122 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1324000 -12190.7 64.1651 -662.014 64.1651 -11369.9 -193.486 -647.232 -191.132 -13122.8 GPRESSURE: 1324000 612.153 133.969 -501.497 215.894 596.662 137.378 -258.184 -88.0593 -986.4 PRESSAVG: 1324000 524.295 -60.7112 4.68562 -60.7112 733.004 193.881 15.6324 193.232 -1351.78 GPRESSAVG: 1324000 536.536 -55.8582 1.98846 -61.9895 732.717 198.318 23.7775 192.435 -1354.29 TIMING: 1324000 CPU: 1486.88, 0.022896/step Wall: 1486.88, 0.022896/step, 37.7467 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1324000 6408.1879 12367.9906 4987.2679 252.5612 -113924.4359 1475.3440 1.4974 0.0000 35077.6938 -53353.8930 307.3289 -88431.5868 -53164.4964 308.3910 -12227.8146 74.1385 453234.9337 -31.4932 -28.3463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1324000 WRITING COORDINATES TO DCD FILE AT STEP 1324000 WRITING COORDINATES TO RESTART FILE AT STEP 1324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1324000 FINISHED WRITING RESTART VELOCITIES SMD 1324100 -14.7069 -8.12008 -7.2473 0 0 -213.891 PRESSURE: 1324100 -12243.4 -61.1395 -223.32 -61.1395 -11110.3 73.8327 -221.286 85.1025 -13516 GPRESSURE: 1324100 613.106 238.11 -12.3512 -16.546 987.079 91.6588 -65.2967 205.064 -1112.53 PRESSAVG: 1324100 521.494 78.3663 -19.3139 78.3663 872.699 162.072 -11.2869 168.503 -1277.41 GPRESSAVG: 1324100 519.153 77.8451 -9.74025 82.8837 866.074 161.622 -12.2637 172.699 -1275.95 ENERGY: 1324100 6414.8078 12354.7567 4981.3973 237.8512 -113794.2829 1333.5850 1.9969 0.0000 35128.1869 -53341.7011 307.7713 -88469.8880 -53158.5811 309.3959 -12289.8733 162.5532 453872.8081 38.9288 36.4242 SMD 1324200 -14.8124 -8.16311 -7.62952 0 0 -81.4579 PRESSURE: 1324200 -12173.6 214.784 -349.795 214.784 -11588.9 379.504 -348.867 382.494 -13364.7 GPRESSURE: 1324200 307.171 -48.9855 -93.9636 -74.0588 650.741 247.205 -123.5 34.2662 -1318.67 PRESSAVG: 1324200 614.288 -17.7631 14.3572 -17.7631 775.236 151.062 15.3575 159.174 -1433.3 GPRESSAVG: 1324200 603.881 -18.566 10.9811 -23.2287 780.771 145.414 15.3967 153.853 -1446.54 ENERGY: 1324200 6507.1182 12232.7387 4980.0134 255.8524 -113715.3066 1206.5381 2.2717 0.0000 35200.7687 -53330.0053 308.4072 -88530.7741 -53144.6246 309.0916 -12375.7549 -120.2513 454320.1744 -14.5914 -20.6295 SMD 1324300 -14.834 -7.78805 -7.48009 0 0 -133.717 PRESSURE: 1324300 -11631.4 -49.3583 -82.6021 -49.3583 -11180.1 92.6917 -81.4181 99.3576 -13764.9 GPRESSURE: 1324300 997.582 -34.9372 -13.3089 -2.5719 1093.39 99.3887 -86.9892 66.38 -1442.66 PRESSAVG: 1324300 536.874 85.8761 -32.9771 85.8761 804.634 200.771 -31.6149 205.019 -1422.27 GPRESSAVG: 1324300 538.116 85.5137 -23.7132 78.1364 803.049 207.328 -38.2375 205.631 -1414.14 ENERGY: 1324300 6456.7629 12228.6793 5037.4871 241.5912 -113762.2410 1245.7297 0.9559 0.0000 35239.4797 -53311.5551 308.7464 -88551.0348 -53121.7644 308.8290 -12192.1104 216.1054 454123.5155 -26.9210 -24.3265 SMD 1324400 -15.0333 -7.49514 -7.7066 0 0 -55.3759 PRESSURE: 1324400 -12122.5 -29.024 193.126 -29.024 -11313.9 97.3898 194.549 104.519 -13471.8 GPRESSURE: 1324400 421.81 154.042 135.801 124.551 1027.96 118.254 141.517 288.061 -1373.67 PRESSAVG: 1324400 576.449 79.1381 62.0785 79.1381 879.908 94.3975 62.813 101.588 -1520.11 GPRESSAVG: 1324400 575.958 86.0412 46.782 89.6244 878.039 89.7686 73.1059 103.528 -1516.98 ENERGY: 1324400 6435.0200 12269.6549 4995.3944 242.9868 -113438.5757 1080.6667 1.2340 0.0000 35182.4456 -53231.1732 308.2467 -88413.6188 -53044.5423 308.8911 -12302.7005 25.3669 454543.6990 -21.2515 -20.9937 SMD 1324500 -15.0681 -8.04768 -7.20924 0 0 -228.502 PRESSURE: 1324500 -12547.5 174.001 220.591 174.001 -11896 523.437 220.778 524.732 -13962.6 GPRESSURE: 1324500 197.152 -37.2658 180.623 -51.9354 314.481 263.358 191.825 468.231 -1688.46 PRESSAVG: 1324500 567.474 -25.2184 -36.6993 -25.2184 782.701 229.062 -35.737 233.989 -1307.35 GPRESSAVG: 1324500 564.374 -21.6954 -29.3547 -30.4043 782.013 229.414 -46.1852 230.284 -1311.62 ENERGY: 1324500 6543.2814 12176.6320 4957.1499 267.1075 -113287.2535 916.0343 1.1880 0.0000 35250.6510 -53175.2095 308.8443 -88425.8604 -52988.2792 309.4600 -12802.0648 -392.2762 454474.6853 14.2761 11.5899 SMD 1324600 -14.6466 -8.0301 -6.94886 0 0 -319.306 PRESSURE: 1324600 -11031.1 -41.705 -259.131 -41.705 -11616.2 230.18 -260.178 238.366 -13155.9 GPRESSURE: 1324600 1250.19 2.79596 -227.657 18.4664 611.694 292.641 -213.733 253.138 -1013.13 PRESSAVG: 1324600 614.588 -81.9266 -71.7969 -81.9266 718.422 159.555 -71.9105 164.526 -1217.86 GPRESSAVG: 1324600 615.61 -96.0321 -62.2918 -77.8937 720.153 157.85 -65.3661 168.375 -1220.74 ENERGY: 1324600 6405.3355 12295.2992 4927.6279 247.5651 -113622.6033 1188.8141 1.6463 0.0000 35320.8574 -53235.4578 309.4594 -88556.3151 -53044.7273 310.0359 -11934.4090 282.9171 453352.9869 38.3845 38.3395 SMD 1324700 -14.2979 -7.91251 -7.29715 0 0 -198.659 PRESSURE: 1324700 -12090.6 -60.1096 64.9194 -60.1096 -11826.9 196.966 68.129 203.49 -13961.4 GPRESSURE: 1324700 315.274 -101.452 31.6028 -226.409 391.324 211.179 58.0925 113.473 -1710.56 PRESSAVG: 1324700 673.455 -16.719 -71.0424 -16.719 693.71 117.244 -70.3989 124.264 -1406.85 GPRESSAVG: 1324700 677.883 -8.54821 -76.7588 -14.5603 695.747 117.687 -62.3232 121.922 -1405.47 ENERGY: 1324700 6437.4878 12249.3796 4922.1935 235.6605 -113681.4268 1147.8733 0.6588 0.0000 35436.2912 -53251.8820 310.4707 -88688.1732 -53057.8692 309.7496 -12626.2849 -334.6551 453989.3052 -13.2269 -10.6147 SMD 1324800 -13.9528 -8.0424 -7.29251 0 0 -200.619 PRESSURE: 1324800 -11215.9 289.116 -60.9474 289.116 -11299 41.3124 -57.1783 46.946 -13765.1 GPRESSURE: 1324800 821.538 175.256 204.592 178.034 908.922 -128.751 7.13122 129.314 -1344.42 PRESSAVG: 1324800 638.727 -4.03765 -2.78678 -4.03765 663.859 47.7849 0.109338 53.1837 -1300.08 GPRESSAVG: 1324800 639.277 -7.91344 -5.74553 0.189062 660.288 50.3463 -5.51547 54.481 -1295.29 ENERGY: 1324800 6466.2540 12347.6706 4943.3277 243.3496 -113611.6615 1239.5526 0.6837 0.0000 35076.4259 -53294.3974 307.3178 -88370.8233 -53103.2696 309.4149 -12093.3263 128.6790 455042.1928 0.8358 1.4252 SMD 1324900 -14.0597 -7.94437 -7.21685 0 0 -227.25 PRESSURE: 1324900 -11022 120.045 -377.17 120.045 -11366.3 460.492 -367.106 457.232 -13329.7 GPRESSURE: 1324900 1240.7 -248.446 90.4876 -270.168 811.72 271.504 -72.5018 338.681 -926.461 PRESSAVG: 1324900 590.181 -49.6902 -53.4977 -49.6902 777.97 61.0091 -47.4656 62.4581 -1322.71 GPRESSAVG: 1324900 584.698 -47.437 -56.8387 -69.5693 782.947 59.8141 -41.339 62.6435 -1320.63 ENERGY: 1324900 6425.3290 12105.9925 4956.7843 247.8415 -113689.6763 1305.6411 1.6242 0.0000 35298.2207 -53348.2430 309.2611 -88646.4637 -53152.5613 309.2216 -11906.0288 375.3202 453912.6312 15.1463 15.6728 SMD 1325000 -14.3136 -7.86847 -7.45798 0 0 -143.829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1325000 WRITING COORDINATES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1325000 -12230.8 488.858 99.2173 488.858 -12111.1 -156.424 106.758 -159.981 -14523.8 GPRESSURE: 1325000 -13.9641 298.991 157.707 396.994 82.9894 -131.644 368.498 -199.926 -2290.92 PRESSAVG: 1325000 608.576 -89.8195 114.275 -89.8195 686.918 22.0733 120.291 22.3977 -1320.35 GPRESSAVG: 1325000 613.044 -96.8225 116.795 -81.0831 678.12 32.3663 107.186 26.3468 -1324.69 TIMING: 1325000 CPU: 1509.82, 0.0229364/step Wall: 1509.82, 0.0229364/step, 37.8068 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1325000 6397.0114 12355.6642 4974.2940 236.7322 -113367.0912 1005.0003 1.4461 0.0000 35064.3243 -53332.6188 307.2118 -88396.9431 -53145.0215 309.0444 -12955.2044 -740.6324 455166.4429 -8.2857 -11.1763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1325000 WRITING VELOCITIES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART VELOCITIES SMD 1325100 -14.9469 -8.13897 -7.48857 0 0 -133.549 PRESSURE: 1325100 -11490.4 -176.22 197.899 -176.22 -11201.7 126.661 204.453 134.558 -13242.6 GPRESSURE: 1325100 676.656 -199.522 247.934 -275.094 1141.62 -70.1252 94.534 12.9488 -955.829 PRESSAVG: 1325100 690.147 22.4256 171.196 22.4256 736.517 -68.2781 180.066 -67.317 -1291.63 GPRESSAVG: 1325100 696.702 36.1494 179.879 25.5108 744.376 -68.0088 171.603 -67.065 -1303.1 ENERGY: 1325100 6475.6371 12284.3520 4957.5796 244.1744 -113732.4057 1305.6661 1.5259 0.0000 35197.2000 -53266.2705 308.3760 -88463.4705 -53083.0400 308.6140 -11978.2274 287.4815 453605.7617 45.0130 45.9921 SMD 1325200 -15.2722 -8.04801 -8.06321 0 -0 65.7322 PRESSURE: 1325200 -11748.8 -121.955 562.445 -121.955 -12003.8 -76.7958 563.788 -70.2956 -13710.4 GPRESSURE: 1325200 649.716 -108.978 306.996 -106.844 351.801 157.435 272.363 21.6524 -1332.95 PRESSAVG: 1325200 576.711 -89.9009 79.3548 -89.9009 724.46 -22.3252 82.8741 -12.66 -1358.74 GPRESSAVG: 1325200 572.056 -101.011 74.2084 -84.3032 727.326 -28.1906 88.5901 -19.7413 -1348.37 ENERGY: 1325200 6484.8137 12350.3387 4932.0548 251.1190 -113512.7920 1090.7917 1.1336 0.0000 35211.5612 -53190.9793 308.5018 -88402.5405 -53004.7054 308.9809 -12487.6783 -110.4774 454193.6231 -19.1890 -16.3305 SMD 1325300 -15.2828 -7.98392 -7.82455 0 0 -17.5253 PRESSURE: 1325300 -11930.4 -330.787 230.328 -330.787 -11101.5 -252.838 229.134 -254.882 -13272.6 GPRESSURE: 1325300 559.986 -194.178 179.221 4.32655 780.015 -80.6445 306.988 -110.423 -1178.79 PRESSAVG: 1325300 605.406 -146.754 145.559 -146.754 754.603 -49.0681 145.512 -44.4215 -1361.64 GPRESSAVG: 1325300 590.563 -139.116 138.335 -147.711 745.743 -55.8436 157.516 -48.752 -1356.36 ENERGY: 1325300 6485.9288 12130.8585 4995.5892 225.7118 -113537.8827 1170.3820 1.0835 0.0000 35308.7052 -53219.6237 309.3529 -88528.3289 -53029.3994 309.6436 -12101.5198 53.7374 454464.0323 -0.5432 -6.6837 SMD 1325400 -14.9776 -7.77194 -7.64523 0 0 -80.1689 PRESSURE: 1325400 -11398.3 -265.578 -240.91 -265.578 -11649.6 61.9425 -239.184 68.3787 -13405.4 GPRESSURE: 1325400 740.252 57.4909 -72.065 26.9503 550.085 -18.3148 -177.32 28.0039 -1375.04 PRESSAVG: 1325400 591.588 26.7256 96.7116 26.7256 809.915 -2.46034 95.9383 -3.53929 -1369.1 GPRESSAVG: 1325400 598.567 18.8317 96.0119 32.96 813.177 0.0142373 84.3512 9.02754 -1379.79 ENERGY: 1325400 6512.2320 12279.7838 4980.4173 233.4269 -113661.6568 1414.1837 0.4110 0.0000 35071.8152 -53169.3869 307.2774 -88241.2021 -52988.5524 309.1902 -12151.1322 -28.2358 454451.7614 10.8006 10.6505 SMD 1325500 -14.8719 -7.52849 -7.68509 0 0 -66.6677 PRESSURE: 1325500 -11699.4 -477.009 -112.602 -477.009 -11829.2 291.211 -118.534 296.885 -13833.6 GPRESSURE: 1325500 396.114 -180.855 118.208 -150.815 391.428 -2.39015 122.803 43.9444 -1521.54 PRESSAVG: 1325500 656.717 -29.4869 63.5067 -29.4869 731.75 -41.6087 60.779 -35.286 -1440.59 GPRESSAVG: 1325500 651.011 -28.7531 69.1335 -30.5631 738.747 -39.453 72.9574 -38.373 -1438.05 ENERGY: 1325500 6479.8628 12336.3073 4978.5981 245.8677 -113786.5112 1329.6461 0.3873 0.0000 35342.0304 -53073.8115 309.6449 -88415.8419 -52876.1920 310.1439 -12454.0761 -244.6652 454306.2627 -17.3742 -16.0981 SMD 1325600 -14.8748 -7.85665 -7.56419 0 0 -109.014 PRESSURE: 1325600 -11347 -158.798 -158.927 -158.798 -11410.5 188.244 -165.801 194.89 -13645.5 GPRESSURE: 1325600 634.256 16.0364 -77.4084 -117.059 563.099 1.14585 151.975 86.9842 -1351.89 PRESSAVG: 1325600 638.297 -17.8286 100.321 -17.8286 747.242 146.505 93.4404 152.089 -1350.2 GPRESSAVG: 1325600 644.675 -14.122 104.757 -24.6911 740.723 143.361 94.5435 144.125 -1342.32 ENERGY: 1325600 6519.5232 12249.6659 4973.4657 235.4838 -113434.3059 1114.2879 0.7036 0.0000 35258.0969 -53083.0790 308.9095 -88341.1759 -52897.8057 309.0160 -12134.3447 -51.5106 455090.3194 11.7804 14.3601 SMD 1325700 -14.6918 -7.8823 -7.37551 0 0 -174.91 PRESSURE: 1325700 -12127.4 -133.763 -240.591 -133.763 -11919.7 243.796 -245.548 254.678 -13922.5 GPRESSURE: 1325700 248.852 -148.643 -213.43 -299.903 333.4 193.48 -195.521 176.787 -1845.02 PRESSAVG: 1325700 572.819 -12.7702 103.076 -12.7702 704.971 111.376 96.4672 119.25 -1297.36 GPRESSAVG: 1325700 567.709 -15.6246 94.3095 -15.3039 709.641 117.628 78.5378 124.207 -1298.9 ENERGY: 1325700 6540.1705 12159.1540 5015.7814 244.9772 -113304.0490 1086.2066 0.4682 0.0000 35175.4041 -53081.8868 308.1850 -88257.2910 -52899.1227 309.4636 -12656.5296 -420.9237 455845.5247 -6.5240 -7.1827 SMD 1325800 -15.0374 -7.72077 -6.95097 0 0 -322.739 PRESSURE: 1325800 -11581.1 -137.758 -24.0099 -137.758 -11285.6 -27.9431 -27.2619 -18.0439 -13050.9 GPRESSURE: 1325800 789.81 -191.439 -7.08749 -167.022 1011.95 -95.2633 -31.7349 -149.813 -1142.3 PRESSAVG: 1325800 684.24 -122.233 51.7871 -122.233 763.389 17.4444 46.0677 24.0631 -1395.48 GPRESSAVG: 1325800 683.852 -124.125 54.0939 -107.199 762.73 10.8506 48.7496 31.9574 -1394.97 ENERGY: 1325800 6407.5237 12356.9128 4936.2181 254.8189 -113420.4508 1250.7524 0.7130 0.0000 35142.5941 -53070.9177 307.8976 -88213.5118 -52885.0862 309.5370 -11972.5503 219.8222 455293.2147 17.3830 17.2033 SMD 1325900 -14.9257 -7.56987 -7.02488 0 0 -297.413 PRESSURE: 1325900 -11949.6 -114.579 590.781 -114.579 -11472.5 -254.927 593.861 -254.131 -13320.5 GPRESSURE: 1325900 144.933 -95.111 290.317 -47.16 721.281 -97.6433 513.639 -132.02 -1298.39 PRESSAVG: 1325900 624.23 -41.3694 155.638 -41.3694 708.311 -16.645 155.485 -10.2413 -1296.11 GPRESSAVG: 1325900 622.799 -36.2636 159.106 -54.957 706.253 -15.6565 157.418 -8.43959 -1299.84 ENERGY: 1325900 6463.9075 12306.6986 5013.1930 239.0290 -113622.6688 1231.5097 0.4488 0.0000 35235.9134 -53131.9688 308.7152 -88367.8822 -52940.1485 309.0398 -12247.5251 -144.0577 455174.2475 12.1432 9.7367 SMD 1326000 -14.6067 -7.28228 -7.81385 0 0 -23.6752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1326000 -11451.4 32.5152 179.416 32.5152 -11639.5 -193.824 179.688 -195.685 -13211.6 GPRESSURE: 1326000 527.34 -53.006 20.5664 60.1781 736.245 186.113 100.836 -44.3724 -927.8 PRESSAVG: 1326000 581.764 -44.4277 80.2437 -44.4277 691.397 42.6834 82.8379 42.9609 -1268.32 GPRESSAVG: 1326000 594.761 -35.7614 85.2659 -47.3971 695.064 42.9885 82.1388 36.2631 -1271.55 TIMING: 1326000 CPU: 1532.8, 0.0229824/step Wall: 1532.8, 0.0229824/step, 37.8763 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1326000 6425.8119 12390.9627 4930.4351 253.6356 -114058.2951 1531.8584 0.7082 0.0000 35465.9941 -53058.8891 310.7310 -88524.8833 -52874.5510 310.5851 -12100.8360 111.9285 454070.2267 1.6137 6.0915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1326000 WRITING COORDINATES TO DCD FILE AT STEP 1326000 WRITING COORDINATES TO RESTART FILE AT STEP 1326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1326000 FINISHED WRITING RESTART VELOCITIES SMD 1326100 -15.1098 -7.46668 -7.70195 0 0 -62.8969 PRESSURE: 1326100 -11399.8 -185.819 438.874 -185.819 -11462.5 -196.037 438.19 -205.849 -13326.9 GPRESSURE: 1326100 731.441 -249.641 303.395 -126.336 668.353 -108.506 513.832 -122.267 -988.522 PRESSAVG: 1326100 573.427 -50.2329 140.253 -50.2329 734.085 -88.7428 139.337 -95.6211 -1269.57 GPRESSAVG: 1326100 570.138 -57.8025 141.026 -48.5841 728.301 -83.1549 145.886 -100.022 -1262.11 ENERGY: 1326100 6482.4968 12587.3121 4956.9013 230.6924 -113590.1328 1215.1318 1.0003 0.0000 35001.0270 -53115.5713 306.6572 -88116.5983 -52929.8932 310.0693 -12063.0756 137.0904 455115.4832 12.6488 12.1104 SMD 1326200 -15.708 -7.76714 -7.73481 0 0 -51.8285 PRESSURE: 1326200 -10921.5 -464.982 190.872 -464.982 -11161.4 11.5374 202.886 6.46963 -13215.3 GPRESSURE: 1326200 1269.31 -344.912 128.677 -364.193 856.657 150.825 286.448 17.1376 -884.544 PRESSAVG: 1326200 636.86 -104.032 270.403 -104.032 661.116 55.0996 276.134 45.0998 -1329.28 GPRESSAVG: 1326200 637.387 -109.108 261.373 -108.101 661.904 51.2071 279.826 45.1399 -1338.15 ENERGY: 1326200 6440.5586 12282.7218 4963.2557 250.5048 -113729.2938 1478.9210 1.0737 0.0000 35137.4303 -53174.8279 307.8523 -88312.2582 -52985.4342 309.4573 -11766.0689 413.8084 454547.0932 -10.4358 -12.9544 SMD 1326300 -15.2089 -7.89501 -7.73398 0 0 -52.462 PRESSURE: 1326300 -11833.7 -338.63 159.688 -338.63 -11375.6 -5.33376 168.068 1.21585 -13388.5 GPRESSURE: 1326300 433.047 -10.6045 122.086 -138.901 690.098 -56.816 193.706 28.9444 -1173.55 PRESSAVG: 1326300 578.059 -240.681 141.776 -240.681 718.558 144.726 151.037 146.094 -1322.71 GPRESSAVG: 1326300 575.674 -223.288 141.813 -229.309 732.036 139.036 148.877 151.857 -1319.8 ENERGY: 1326300 6469.8895 12245.6604 4897.3655 245.4463 -113482.2326 1093.3715 0.7467 0.0000 35285.2965 -53244.4562 309.1478 -88529.7527 -53055.6194 309.7495 -12199.2647 -16.8021 456113.5238 -8.6968 -4.0304 SMD 1326400 -15.1966 -7.75435 -7.99486 0 -0 37.8174 PRESSURE: 1326400 -12115.2 -94.1182 286.866 -94.1182 -11461 282.694 292.53 283.758 -14074.7 GPRESSURE: 1326400 373.778 -61.5433 333.549 -164.339 401.857 364.613 333.643 288.993 -1861.47 PRESSAVG: 1326400 680.108 -100.067 231.239 -100.067 778.972 101.604 236.452 103.536 -1490.04 GPRESSAVG: 1326400 688.091 -110.396 222.533 -111.279 770.221 98.2085 237.601 107.104 -1483.17 ENERGY: 1326400 6442.7018 12354.5845 4910.0693 257.8505 -113641.7699 1168.6058 0.4463 0.0000 35246.3989 -53261.1127 308.8070 -88507.5116 -53070.8758 308.5734 -12550.3032 -361.9457 455726.2417 -10.3202 -8.2846 SMD 1326500 -15.4024 -7.64768 -7.57508 0 0 -108.36 PRESSURE: 1326500 -11370.3 -157.159 83.6394 -157.159 -11457.2 335.419 86.2574 342.177 -13616.4 GPRESSURE: 1326500 628.125 86.6733 53.4367 106.617 807.188 219.099 215.829 278.085 -1460.29 PRESSAVG: 1326500 736.151 -60.6822 103.11 -60.6822 688.458 151.459 105.916 155.368 -1430.42 GPRESSAVG: 1326500 729.097 -63.9758 110.212 -57.7493 686.962 164.609 100.281 152.016 -1433.9 ENERGY: 1326500 6464.9305 12326.7387 4961.7874 222.7043 -113507.7262 1178.4643 0.5285 0.0000 35134.2141 -53218.3585 307.8241 -88352.5726 -53034.1129 309.3166 -12147.9977 -8.3247 455055.6944 -1.9386 -5.9464 SMD 1326600 -15.1014 -8.0011 -7.37423 0 0 -178.481 PRESSURE: 1326600 -11117.6 -100.095 -53.4881 -100.095 -11798.5 6.75308 -56.8403 10.0011 -14070.4 GPRESSURE: 1326600 907.794 59.3497 31.0062 -44.5668 417.543 4.05005 102.671 -60.0303 -1712.22 PRESSAVG: 1326600 751.657 -99.8674 115.382 -99.8674 599.725 136.963 116.122 142.386 -1454.95 GPRESSAVG: 1326600 749.696 -91.7553 111.854 -99.6529 598.593 134.87 119.286 134.853 -1459.34 ENERGY: 1326600 6371.5072 12237.7819 5002.8272 251.8191 -113788.7856 1349.7011 0.7416 0.0000 35319.1952 -53255.2123 309.4448 -88574.4075 -53068.7274 309.3014 -12328.8345 -128.9621 455319.3317 -34.5221 -37.0159 SMD 1326700 -15.1791 -8.02574 -7.53781 0 0 -122 PRESSURE: 1326700 -12087.7 -94.3146 4.43807 -94.3146 -11645.7 260.118 1.09384 257.736 -13790.4 GPRESSURE: 1326700 244.975 -138.45 -54.9279 -104.674 460.731 -17.6791 -21.9523 48.516 -1598.78 PRESSAVG: 1326700 811.218 -16.1335 116.489 -16.1335 501.076 46.8384 112.527 46.0785 -1265.62 GPRESSAVG: 1326700 812.714 -21.2019 115.247 -18.7629 501.309 48.933 110.732 53.391 -1265.49 ENERGY: 1326700 6360.3951 12295.3330 5016.6050 253.0194 -113627.7853 1082.1506 0.6894 0.0000 35349.1692 -53270.4236 309.7074 -88619.5928 -53080.2633 309.5909 -12507.9269 -297.6914 454726.8655 15.5565 16.1773 SMD 1326800 -15.3045 -8.03968 -7.62252 0 0 -92.9209 PRESSURE: 1326800 -11618.5 9.6527 622.093 9.6527 -11687.3 -275.774 625.511 -286.586 -13295.9 GPRESSURE: 1326800 962.025 -75.8825 471.595 60.4224 471.994 -374.434 410.837 -162.984 -1193.89 PRESSAVG: 1326800 779.409 87.0483 169.574 87.0483 578.447 -6.85221 170.068 -14.0822 -1323.35 GPRESSAVG: 1326800 778.758 77.3561 178.355 87.8091 572.063 -14.9218 171.81 -13.4417 -1319.77 ENERGY: 1326800 6392.1428 12205.5173 5018.1887 239.7368 -113463.4099 1242.8616 0.8009 0.0000 35099.2169 -53264.9449 307.5175 -88364.1617 -53073.0234 308.2868 -12200.5760 80.0422 454678.8045 11.5017 10.3519 SMD 1326900 -14.7264 -8.23366 -7.66069 0 0 -80.0083 PRESSURE: 1326900 -11781.4 653.819 651.987 653.819 -11818 166.374 663.374 151.942 -13818.3 GPRESSURE: 1326900 565.12 403.242 328.163 409.312 715.491 -17.1149 216.776 -44.8059 -1474.77 PRESSAVG: 1326900 722.042 122.334 252.408 122.334 672.702 124.778 260.767 110.846 -1326.75 GPRESSAVG: 1326900 721.725 129.456 246.729 123.542 674.528 123.223 243.131 109.479 -1327.47 ENERGY: 1326900 6417.1315 12149.1416 4972.3299 222.8362 -113422.5848 1126.0409 1.2095 0.0000 35336.8035 -53197.0918 309.5991 -88533.8953 -53003.9358 308.7934 -12472.5362 -64.7202 453831.3302 22.6633 22.9290 SMD 1327000 -14.2417 -8.53034 -7.26086 0 0 -219.255 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1327000 -11142.3 178.248 -133.07 178.248 -10710.2 242.876 -124.085 230.256 -13268.6 GPRESSURE: 1327000 1270.54 3.05641 -93.3902 51.332 1706.1 213.062 51.6186 197.404 -933.325 PRESSAVG: 1327000 720.517 96.0013 67.482 96.0013 720.848 -1.69438 75.4758 -17.513 -1521.45 GPRESSAVG: 1327000 718.649 105.011 57.9949 86.2921 722.098 0.507626 98.6078 -6.98947 -1516.01 TIMING: 1327000 CPU: 1555.74, 0.0229411/step Wall: 1555.74, 0.0229411/step, 37.8019 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1327000 6307.7004 12350.4003 4953.1243 244.4618 -113817.8630 1491.3932 0.9125 0.0000 35294.4424 -53175.4280 309.2280 -88469.8704 -52987.6957 309.2598 -11707.0577 681.1068 452189.3289 -26.6957 -25.0892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1327000 WRITING COORDINATES TO DCD FILE AT STEP 1327000 WRITING COORDINATES TO RESTART FILE AT STEP 1327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1327000 FINISHED WRITING RESTART VELOCITIES SMD 1327100 -14.4182 -7.88252 -7.46816 0 0 -147.587 PRESSURE: 1327100 -11418.8 -114.443 16.9298 -114.443 -11781.8 -52.9485 22.1219 -59.6067 -13874.9 GPRESSURE: 1327100 711.218 63.852 -17.6496 117.43 455.747 109.45 -82.8912 201.703 -1667.61 PRESSAVG: 1327100 782.302 31.4696 75.312 31.4696 882.382 -5.94493 83.8333 -15.5232 -1496.24 GPRESSAVG: 1327100 774.469 27.0195 85.5087 34.1987 885.447 2.08358 72.6923 -32.1809 -1495.6 ENERGY: 1327100 6434.9061 12269.9241 4945.5141 237.2568 -113116.6710 943.5827 0.8921 0.0000 35149.3177 -53135.2774 307.9565 -88284.5951 -52956.1447 309.6522 -12358.5150 -166.8800 454999.6462 56.1474 54.7722 SMD 1327200 -14.9842 -7.67895 -7.19323 0 0 -243.444 PRESSURE: 1327200 -11776.9 -87.3245 90.6886 -87.3245 -11795.5 -28.8801 94.4556 -29.6747 -13749.4 GPRESSURE: 1327200 382.934 18.4863 160.237 19.5498 367.905 44.7289 1.78657 -1.60926 -1586.5 PRESSAVG: 1327200 745.66 38.398 25.1154 38.398 650.484 59.9995 28.2043 59.236 -1463.38 GPRESSAVG: 1327200 749.164 43.0917 33.2093 47.3373 648.431 54.8097 29.4413 73.4597 -1473.5 ENERGY: 1327200 6455.1364 12230.7206 4984.3391 239.8592 -113538.0059 1120.4059 1.7125 0.0000 35375.7107 -53130.1214 309.9400 -88505.8321 -52946.8307 310.0873 -12440.6318 -278.5525 455737.8040 -22.4109 -25.3018 LDB: ============= START OF LOAD BALANCING ============== 1567.93 LDB: ============== END OF LOAD BALANCING =============== 1567.93 SMD 1327300 -15.014 -7.74568 -7.75411 0 0 -48.9447 PRESSURE: 1327300 -11076.3 -172.823 -8.83814 -172.823 -11148.4 62.6228 -9.78564 57.3794 -12558.1 GPRESSURE: 1327300 980.464 -219.059 126.598 -166.832 1073.72 11.6786 25.852 8.5766 -522.962 PRESSAVG: 1327300 687.298 21.4005 -65.328 21.4005 625.994 95.4919 -63.914 89.9261 -1366.22 GPRESSAVG: 1327300 689.034 4.46578 -69.0006 30.84 616.201 87.3739 -60.0092 77.9043 -1364.78 ENERGY: 1327300 6528.0444 12163.3882 4961.0619 242.9972 -113446.9698 1363.0462 0.9048 0.0000 35090.7413 -53096.7857 307.4433 -88187.5270 -52916.5501 308.9705 -11594.2559 510.4067 455546.8619 -17.6440 -19.8498 LDB: ============= START OF LOAD BALANCING ============== 1570.21 LDB: TIME 1570.21 LOAD: AVG 1.50427 MAX 1.56491 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2235 LDB: TIME 1570.21 LOAD: AVG 1.50427 MAX 1.56491 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2235 LDB: ============== END OF LOAD BALANCING =============== 1570.22 SMD 1327400 -14.8374 -7.60228 -8.11333 0 -0 75.4978 PRESSURE: 1327400 -11883.3 -212.998 -29.4072 -212.998 -11784.3 259.715 -29.3958 255.889 -14119.7 GPRESSURE: 1327400 149.3 -207.073 -56.4848 -236.81 279.232 256.711 -114.615 313.24 -2003.52 PRESSAVG: 1327400 607.919 -51.6298 29.2526 -51.6298 725.046 27.4089 30.3839 19.4928 -1348.32 GPRESSAVG: 1327400 617.441 -48.2147 25.2464 -56.199 728.217 21.1134 31.713 28.2419 -1344.85 ENERGY: 1327400 6375.1653 12325.2673 4989.9005 251.6597 -113326.8149 973.2101 0.7247 0.0000 35320.4913 -53090.3960 309.4562 -88410.8873 -52900.6199 309.6273 -12595.7871 -524.9963 455327.0467 -5.1189 0.2689 SMD 1327500 -14.9964 -7.48211 -7.54605 0 0 -121.917 PRESSURE: 1327500 -11339.7 -452.279 195.859 -452.279 -11073.3 134.842 195.729 150.282 -13581.8 GPRESSURE: 1327500 993.481 -241.379 54.2361 -348.208 1172.56 55.9094 50.1221 175.383 -1450.74 PRESSAVG: 1327500 625.118 -67.703 -38.1374 -67.703 808.373 178.851 -38.5481 187.704 -1482.37 GPRESSAVG: 1327500 626.875 -53.8209 -42.1404 -78.1826 806.84 184.172 -43.2998 190.88 -1487.65 ENERGY: 1327500 6419.4519 12226.6634 4987.5125 268.2108 -113596.9252 1257.3881 1.5268 0.0000 35451.8219 -52984.3498 310.6068 -88436.1717 -52791.0911 309.8422 -11998.2958 238.4308 454172.3869 -16.2933 -17.9772 SMD 1327600 -15.4746 -7.84632 -7.47589 0 0 -146.64 PRESSURE: 1327600 -11959.6 -188.238 -190.346 -188.238 -11974.1 -137.042 -195.54 -127.076 -13609.7 GPRESSURE: 1327600 334.913 -208.941 -86.4181 260.646 443.123 39.6717 -216.922 -11.9796 -1442.86 PRESSAVG: 1327600 645.579 -105.163 5.09221 -105.163 817.535 56.2376 3.00733 71.658 -1395.55 GPRESSAVG: 1327600 644.446 -116.606 1.42791 -97.6301 826.043 59.9185 9.05925 68.5242 -1392.62 ENERGY: 1327600 6497.9797 12255.6696 4964.5823 248.2146 -113344.4522 1059.8420 1.3747 0.0000 35241.3578 -53075.4315 308.7629 -88316.7893 -52892.5844 309.9235 -12514.4771 -221.6079 454730.9009 22.5201 25.9572 SMD 1327700 -15.6528 -7.81193 -7.6038 0 0 -102.552 PRESSURE: 1327700 -11374.3 44.7233 -179.39 44.7233 -11084 107.565 -188.258 110.899 -13910 GPRESSURE: 1327700 713.622 185.38 -119.779 72.8977 625.688 244.818 -94.1936 125.463 -1820.1 PRESSAVG: 1327700 717.273 -19.846 -7.96614 -19.846 741.247 113.397 -13.587 120.002 -1425.72 GPRESSAVG: 1327700 714.522 -19.8869 2.46354 -30.2777 735.278 122.262 -18.546 116.706 -1421.84 ENERGY: 1327700 6359.8336 12272.5574 4996.9650 225.8075 -113337.2685 1119.4211 0.9282 0.0000 35259.4378 -53102.3178 308.9213 -88361.7556 -52912.5941 309.7021 -12122.7724 -160.2627 454614.3936 10.9338 9.3216 SMD 1327800 -15.6382 -7.70073 -7.87426 0 0 -8.94304 PRESSURE: 1327800 -11846.4 17.3602 -69.0288 17.3602 -11445.6 -236.808 -76.4292 -239.142 -13591.7 GPRESSURE: 1327800 633.494 79.7877 -9.7954 156.702 683.099 -47.6667 -5.11825 -61.4569 -1454.57 PRESSAVG: 1327800 776.249 -58.8108 55.8481 -58.8108 623.527 77.7745 50.3384 77.6187 -1469.58 GPRESSAVG: 1327800 777.277 -62.6044 63.6766 -60.0352 629.25 79.9556 52.8796 77.7526 -1479.5 ENERGY: 1327800 6379.3166 12237.8668 4979.9211 239.0781 -113394.0623 1084.0915 1.4025 0.0000 35333.5057 -53138.8800 309.5702 -88472.3857 -52948.9275 308.7913 -12294.5705 -45.9913 455066.0502 -23.2681 -24.3240 SMD 1327900 -15.3893 -8.00167 -7.98122 0 -0 27.8675 PRESSURE: 1327900 -11897.3 -25.0932 -122.235 -25.0932 -11701.6 40.0912 -131.659 36.9969 -13755.1 GPRESSURE: 1327900 593.91 61.3654 145.012 3.91963 525.575 138.063 19.8411 169.409 -1444.85 PRESSAVG: 1327900 762.067 -86.5043 79.1665 -86.5043 581.848 85.8169 67.3515 83.4508 -1250.94 GPRESSAVG: 1327900 763.324 -83.6103 69.3597 -78.5634 581.333 71.7511 75.6085 81.5574 -1246.34 ENERGY: 1327900 6474.0162 12328.7973 4995.1968 241.7568 -113684.9832 1208.7782 1.5136 0.0000 35262.5138 -53172.4105 308.9482 -88434.9244 -52978.8584 309.7927 -12451.3304 -108.4564 454230.9169 30.9903 32.7721 SMD 1328000 -15.4288 -7.95937 -7.74709 0 0 -53.8158 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1328000 -10832.6 -181.141 -348.842 -181.141 -10995.2 -210.688 -357.557 -209.21 -13165.8 GPRESSURE: 1328000 1670.78 -108.027 -131.163 -474.709 1196.26 -25.2187 -102.281 -194.823 -1038.68 PRESSAVG: 1328000 768.3 -77.6047 -40.099 -77.6047 586.09 53.9808 -50.485 53.8512 -1381.65 GPRESSAVG: 1328000 766.653 -74.847 -39.6318 -71.3526 587.431 54.3254 -57.7498 44.7274 -1380.13 TIMING: 1328000 CPU: 1578.6, 0.0228545/step Wall: 1578.6, 0.0228545/step, 37.6529 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1328000 6334.3632 12240.2256 4949.3672 256.4133 -113717.9516 1293.4900 1.6644 0.0000 35505.6451 -53136.7829 311.0784 -88642.4280 -52949.2334 310.1180 -11664.4961 609.4541 452053.7714 -9.0871 -8.6825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1328000 WRITING COORDINATES TO DCD FILE AT STEP 1328000 WRITING COORDINATES TO RESTART FILE AT STEP 1328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1328000 FINISHED WRITING RESTART VELOCITIES SMD 1328100 -15.3379 -8.46482 -7.6106 0 0 -101.578 PRESSURE: 1328100 -11732 29.9542 2.80367 29.9542 -11235.1 216.613 -7.41749 213.773 -13397.1 GPRESSURE: 1328100 756.833 124.176 43.4465 65.9412 1137.24 80.375 161.603 -102.251 -1016.89 PRESSAVG: 1328100 773.451 -30.7177 86.4722 -30.7177 627.36 45.9485 77.5255 46.1522 -1375.07 GPRESSAVG: 1328100 776.766 -39.0975 89.7753 -40.669 626.934 43.9942 80.689 44.266 -1378.81 ENERGY: 1328100 6432.8814 12374.1509 4964.6552 249.8435 -113958.9745 1316.3750 1.2957 0.0000 35513.7861 -53105.9867 311.1497 -88619.7727 -52912.9968 310.7489 -12121.4105 292.3947 452868.2507 8.5804 8.2966 SMD 1328200 -15.2872 -8.44528 -7.32962 0 0 -199.537 PRESSURE: 1328200 -11328.5 62.3483 279.289 62.3483 -11783.8 146.731 271.445 152.961 -13660.9 GPRESSURE: 1328200 1209.79 149.935 179.448 111.609 591.384 96.378 121.607 182.355 -1251.48 PRESSAVG: 1328200 783.019 -52.8999 118.18 -52.8999 675.433 51.3937 108.014 52.4068 -1441.52 GPRESSAVG: 1328200 782.526 -42.3442 110.012 -49.003 678.39 59.0712 98.4885 57.3697 -1436.46 ENERGY: 1328200 6403.0553 12283.1909 5015.7895 234.7923 -113541.7979 1165.8731 1.4422 0.0000 35255.1109 -53182.5436 308.8834 -88437.6545 -52995.7121 310.1935 -12257.7283 183.2309 453805.6962 5.6436 8.1536 SMD 1328300 -14.9657 -8.46563 -7.25869 0 0 -224.526 PRESSURE: 1328300 -12552.9 152.122 -0.789383 152.122 -11511.6 268.034 -4.51704 268.754 -13618.8 GPRESSURE: 1328300 -55.4364 -41.8312 -115.75 38.9662 386.932 130.58 63.833 300.38 -1603.04 PRESSAVG: 1328300 693.746 52.8757 69.1531 52.8757 714.172 116.155 64.7922 115.587 -1356.97 GPRESSAVG: 1328300 685.484 53.6705 71.1037 45.9329 710.318 122.049 67.4108 125.492 -1360.76 ENERGY: 1328300 6505.7242 12204.8299 5022.7883 254.8954 -113342.9943 1025.2495 1.2665 0.0000 35114.6827 -53213.5578 307.6530 -88328.2405 -53034.9452 308.7751 -12561.0989 -423.8494 454754.3410 16.9830 11.6797 SMD 1328400 -14.9103 -8.5629 -8.12493 0 -0 76.0561 PRESSURE: 1328400 -11276 -502.952 122.832 -502.952 -12011.1 170.972 115.491 169.873 -13521.8 GPRESSURE: 1328400 465.957 -167.387 51.073 -194.735 277.862 -102.257 -56.7282 145.135 -1512.07 PRESSAVG: 1328400 743.37 -43.9822 135.418 -43.9822 604.538 111.322 130.879 112.045 -1201.1 GPRESSAVG: 1328400 745.867 -37.0662 137.55 -37.002 604.688 107.486 136.73 103.505 -1196.24 ENERGY: 1328400 6383.2959 12307.9562 5006.9686 251.1347 -113243.5109 946.3762 0.4167 0.0000 35102.4468 -53244.9157 307.5458 -88347.3626 -53061.8291 309.4713 -12269.6374 -256.0839 454463.3388 48.9347 51.4376 SMD 1328500 -15.4288 -8.6067 -7.58643 0 0 -111.366 PRESSURE: 1328500 -11428.9 33.8138 27.382 33.8138 -11814.9 -141.431 23.3864 -136.985 -13214.5 GPRESSURE: 1328500 680.292 -139.724 -102.76 1.20614 427.43 -136.708 94.5036 -176.7 -1176.22 PRESSAVG: 1328500 772.618 -81.27 158.036 -81.27 535.99 80.2059 149.467 83.9165 -1330.02 GPRESSAVG: 1328500 780.037 -93.5769 164.733 -76.4169 539.315 78.0054 143.856 89.4376 -1330.7 ENERGY: 1328500 6497.9323 12356.9540 4961.3558 250.8179 -113478.4710 1122.5000 0.9570 0.0000 35034.5116 -53253.4424 306.9506 -88287.9540 -53077.2858 308.9561 -12152.7683 -22.8319 454112.7587 -7.1379 -3.7837 SMD 1328600 -15.7084 -8.45424 -7.25835 0 0 -225.685 PRESSURE: 1328600 -11465 -73.558 312.888 -73.558 -11775.1 429.908 314.091 428.93 -13473.5 GPRESSURE: 1328600 822.713 -36.934 301.829 134.228 730.003 70.3092 89.0322 253.623 -1203.83 PRESSAVG: 1328600 743.757 -49.3642 169.531 -49.3642 502.068 69.9672 170.618 69.4662 -1144.86 GPRESSAVG: 1328600 736.14 -63.9241 162.416 -55.1937 507.017 75.9061 172.758 64.9245 -1149.63 ENERGY: 1328600 6407.7403 12255.4969 4963.9724 251.7046 -113601.9186 1248.2813 0.6144 0.0000 35204.1809 -53269.9278 308.4371 -88474.1087 -53088.7036 309.1758 -12237.8465 116.2944 454166.7724 33.6561 31.1765 SMD 1328700 -15.0531 -8.95915 -7.67528 0 0 -81.1938 PRESSURE: 1328700 -11894.8 -199.114 -21.9129 -199.114 -12094.7 303.324 -26.4559 298.754 -13611.9 GPRESSURE: 1328700 914.549 103.217 -245.205 -28.724 476.437 35.0653 -183.753 -73.8825 -1105.9 PRESSAVG: 1328700 561.963 -36.0792 84.1724 -36.0792 566.16 150.943 80.5064 147.294 -1147.44 GPRESSAVG: 1328700 570.472 -18.5652 76.5329 -51.4201 558.354 146.707 73.7321 140.862 -1141.56 ENERGY: 1328700 6377.3031 12207.6302 4991.6795 242.0254 -113732.9280 1309.5119 1.0328 0.0000 35317.9195 -53285.8256 309.4336 -88603.7451 -53100.7722 309.8468 -12533.7869 95.0280 453768.1171 -6.4400 -4.2460 SMD 1328800 -14.7291 -8.57172 -8.09238 0 -0 63.3563 PRESSURE: 1328800 -11140.7 75.1734 -415.871 75.1734 -11041.7 60.605 -418.397 55.024 -13389.1 GPRESSURE: 1328800 1266.32 -254.076 -366.895 5.3294 1168.09 21.0018 -238.226 -179.122 -974.069 PRESSAVG: 1328800 663.013 -67.6794 37.8899 -67.6794 654.563 33.3587 33.6823 28.9056 -1350.92 GPRESSAVG: 1328800 660.875 -78.7964 46.7863 -52.0922 649.027 42.1556 44.6764 29.1497 -1347.64 ENERGY: 1328800 6466.1540 12370.5054 4951.8194 253.1602 -113744.9670 1355.3166 1.9616 0.0000 35173.4801 -53172.5697 308.1682 -88346.0498 -52996.1887 309.5932 -11857.1788 486.7795 452870.7643 -11.1160 -12.5778 SMD 1328900 -15.0949 -7.87063 -7.97089 0 -0 20.8056 PRESSURE: 1328900 -11945 308.894 -160.021 308.894 -11972.3 -2.2231 -154.433 -9.15407 -13746.6 GPRESSURE: 1328900 283.747 -14.8145 -171.804 -21.8891 406.365 -30.056 -250.047 -8.99648 -1312.67 PRESSAVG: 1328900 702.12 -137.919 53.7941 -137.919 766.34 -7.91491 54.6697 -13.3562 -1389.61 GPRESSAVG: 1328900 697.188 -128.25 58.8371 -136.899 780.069 -12.4017 52.449 -5.75852 -1404.28 ENERGY: 1328900 6453.4587 12180.1911 4986.3897 228.1894 -113326.4148 1050.4705 1.4734 0.0000 35207.7882 -53218.4538 308.4687 -88426.2420 -53032.7220 309.8221 -12554.6329 -207.5193 455226.5952 26.2843 24.3250 SMD 1329000 -15.0375 -7.85573 -7.29844 0 0 -213.146 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1329000 -11986.4 76.3513 -334.239 76.3513 -11477.2 421.851 -322.211 416.696 -13749.8 GPRESSURE: 1329000 242.595 90.9478 -110.054 80.2752 424.74 517.534 -128.699 545.872 -1548.6 PRESSAVG: 1329000 635.94 -105.666 7.60497 -105.666 788.824 178.842 17.1264 174.19 -1327.14 GPRESSAVG: 1329000 636.288 -107.025 0.860433 -105.648 775.632 178.444 18.7239 173.28 -1311.62 TIMING: 1329000 CPU: 1601.5, 0.0229079/step Wall: 1601.5, 0.0229079/step, 37.7345 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1329000 6448.2678 12295.7202 4959.2795 254.8570 -113347.8263 1039.2594 0.8413 0.0000 35068.3390 -53281.2622 307.2470 -88349.6012 -53098.5498 308.9563 -12404.4706 -293.7554 455662.9192 32.5402 33.4329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1329000 WRITING COORDINATES TO DCD FILE AT STEP 1329000 WRITING COORDINATES TO RESTART FILE AT STEP 1329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1329000 FINISHED WRITING RESTART VELOCITIES SMD 1329100 -15.1681 -7.71337 -7.19372 0 0 -249.874 PRESSURE: 1329100 -10511.7 -1.98911 -256.431 -1.98911 -11213.8 -72.6492 -248.653 -78.2944 -13197.8 GPRESSURE: 1329100 1587.67 98.8569 114.444 57.5695 1092.35 94.4268 1.82705 37.0497 -756.81 PRESSAVG: 1329100 644.204 -67.4068 19.6451 -67.4068 820.519 142.738 31.9041 135.611 -1580.69 GPRESSAVG: 1329100 646.7 -66.6252 18.6052 -65.6545 826.68 132.33 26.4159 143.757 -1590.41 ENERGY: 1329100 6557.4792 12163.6630 4935.2315 260.5427 -113959.3447 1571.2283 0.9111 0.0000 35223.3986 -53246.8904 308.6055 -88470.2890 -53068.7714 308.7616 -11641.0892 641.0690 454582.0947 -38.6563 -39.0116 SMD 1329200 -15.6484 -7.55209 -7.54644 0 0 -127.689 PRESSURE: 1329200 -11899.5 57.2166 -143.138 57.2166 -11118.5 132.737 -140.521 131.339 -13894.6 GPRESSURE: 1329200 407.515 80.9528 140.9 133.957 1132.63 131.183 267.87 175.762 -1363.26 PRESSAVG: 1329200 517.515 -85.3103 91.8133 -85.3103 884.593 76.973 98.1004 70.7537 -1406.77 GPRESSAVG: 1329200 525.04 -89.5852 97.0191 -84.3412 876.267 87.8948 91.5703 59.2421 -1395.58 ENERGY: 1329200 6438.9752 12340.4408 4991.5153 233.9603 -113696.2637 1323.6919 1.2209 0.0000 35178.2149 -53188.2444 308.2096 -88366.4593 -53003.3560 309.3475 -12304.1669 58.9609 455572.8137 -1.5526 1.9081 SMD 1329300 -15.8297 -7.92288 -7.67916 0 0 -81.931 PRESSURE: 1329300 -11787.9 30.1475 -162.202 30.1475 -11218.5 -15.4 -146.566 -22.8237 -13867.1 GPRESSURE: 1329300 394.127 7.47338 210.612 -277.014 881.559 -42.4962 28.3939 62.9431 -1559.75 PRESSAVG: 1329300 621.491 -88.9137 87.8225 -88.9137 746.859 128.886 96.2256 122.285 -1332.57 GPRESSAVG: 1329300 620.47 -94.997 79.9235 -84.7612 747.85 125.679 101.231 118.652 -1334.97 ENERGY: 1329300 6460.7950 12172.2428 4923.7886 251.3717 -113509.3224 1202.4110 1.6292 0.0000 35317.3324 -53179.7516 309.4285 -88497.0840 -52997.4095 309.4040 -12291.1908 -94.6869 456956.5032 11.9254 11.1178 SMD 1329400 -15.5625 -8.2625 -8.02787 0 -0 38.8634 PRESSURE: 1329400 -12353.9 -189.426 229.576 -189.426 -11944.7 371.03 237.912 354.43 -13980.8 GPRESSURE: 1329400 197.765 -281.783 171.193 -203.038 360.552 315.248 164.773 137.738 -1628.42 PRESSAVG: 1329400 665.084 -82.7028 110.93 -82.7028 803.01 104.404 121.083 91.9285 -1385.72 GPRESSAVG: 1329400 655.834 -58.8537 108.012 -100.234 806.068 106.776 119.718 94.3594 -1392.03 ENERGY: 1329400 6496.3003 12291.4786 4969.8568 262.8541 -113821.2826 1307.5140 1.5796 0.0000 35257.5915 -53234.1077 308.9051 -88491.6992 -53043.5947 310.1679 -12759.8342 -356.7015 456077.4017 27.4587 23.2923 SMD 1329500 -14.7458 -8.23442 -7.88873 0 0 -9.81937 PRESSURE: 1329500 -11818.7 33.6622 -6.9009 33.6622 -11272.3 186.836 -1.50503 174.06 -14174.9 GPRESSURE: 1329500 645.76 -16.5331 -32.8683 49.7511 699.018 116.73 -73.5006 178.743 -1999.04 PRESSAVG: 1329500 644.367 -140.437 153.433 -140.437 690.932 114.302 158.389 98.7868 -1393.58 GPRESSAVG: 1329500 640.176 -156.336 162.26 -136.584 685.973 115.318 162.585 108.981 -1386.56 ENERGY: 1329500 6455.3860 12366.2367 4941.7050 259.7726 -113434.9133 1066.6495 1.4349 0.0000 35205.5464 -53138.1822 308.4491 -88343.7286 -52955.3435 309.5405 -12421.9635 -218.0868 456348.1572 -19.4278 -20.1369 SMD 1329600 -14.8256 -8.57112 -7.71605 0 0 -70.158 PRESSURE: 1329600 -12079.6 -240.39 -182.397 -240.39 -11235.5 61.2158 -172.717 51.8808 -13809.2 GPRESSURE: 1329600 397.535 -52.3841 -193.861 -42.2952 731.149 -16.2227 -107.229 154.725 -1795.6 PRESSAVG: 1329600 650.371 -99.2943 51.4557 -99.2943 770.712 126.622 59.1381 115.527 -1448.63 GPRESSAVG: 1329600 654.985 -94.9236 56.8312 -101.085 774.323 123.474 61.7744 116.84 -1451.63 ENERGY: 1329600 6433.7261 12233.0902 5001.0399 252.5309 -113517.0058 1120.4400 1.9471 0.0000 35371.9585 -53102.2732 309.9071 -88474.2317 -52911.9001 309.6160 -12374.7577 -222.3051 456222.3664 -9.1828 -7.4401 SMD 1329700 -15.2453 -8.71916 -7.81005 0 0 -37.8496 PRESSURE: 1329700 -12123.2 -631.349 523.881 -631.349 -11386.8 -77.4307 533.953 -87.7894 -13897.7 GPRESSURE: 1329700 353.7 -306.194 402.385 -432.195 548.408 75.9387 341.617 38.7699 -1708.2 PRESSAVG: 1329700 486.18 -112.092 64.8364 -112.092 875.703 82.9756 72.9949 72.896 -1371.04 GPRESSAVG: 1329700 487.366 -111.105 47.2456 -109.988 878.521 83.1434 80.341 64.2423 -1375.79 ENERGY: 1329700 6400.6360 12306.6941 5005.1879 240.6804 -113694.0903 1331.9311 1.4125 0.0000 35321.8094 -53085.7388 309.4677 -88407.5482 -52891.4757 308.9685 -12469.2158 -268.6985 455789.5758 -3.0516 -3.3026 SMD 1329800 -15.6311 -8.73415 -7.45956 0 0 -159.956 PRESSURE: 1329800 -11662.2 -125.75 175.792 -125.75 -10960.1 -87.2656 181.813 -95.3583 -13518.3 GPRESSURE: 1329800 688.734 3.57963 132.401 104.735 1134.99 -58.7201 192.866 145.61 -1282.3 PRESSAVG: 1329800 542.478 -198.368 194.276 -198.368 807.482 -69.5662 204.734 -81.676 -1319.33 GPRESSAVG: 1329800 539.057 -206.6 205.7 -188.151 811.394 -66.8174 190.232 -71.7776 -1315.57 ENERGY: 1329800 6358.1104 12219.8637 5001.1303 237.9323 -113651.6860 1379.6005 1.1464 0.0000 35214.5531 -53239.3494 308.5280 -88453.9025 -53054.1492 309.5360 -12046.8689 180.4760 455413.5160 10.2084 11.6282 SMD 1329900 -15.8302 -8.01346 -7.49022 0 0 -149.651 PRESSURE: 1329900 -11610.3 -380.788 224.161 -380.788 -11252.2 32.1367 227.624 22.6822 -14082.4 GPRESSURE: 1329900 882.263 -154.143 259.516 -153.66 872.853 224.33 152.056 117.429 -1673.16 PRESSAVG: 1329900 572.463 -148.924 230.683 -148.924 841.021 -13.7415 236.398 -20.5378 -1433.72 GPRESSAVG: 1329900 577.028 -143.076 231.811 -161.499 837.559 -5.67138 236.482 -26.6607 -1427.35 ENERGY: 1329900 6421.0461 12242.1282 4978.0391 239.8479 -113730.7453 1340.7663 1.5259 0.0000 35186.7988 -53320.5930 308.2848 -88507.3918 -53136.9917 308.6703 -12314.9749 27.3175 454829.9978 -6.7458 -4.2553 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1330000 -15.4832 -7.68486 -7.82805 0 0 -32.6388 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1330000 -11950.5 46.9235 357.032 46.9235 -11083.1 -6.73653 359.431 -16.8451 -13533 GPRESSURE: 1330000 684.387 156.345 272.469 -26.9836 1009.54 131.711 258.809 26.5813 -1356.14 PRESSAVG: 1330000 502.273 -72.3561 155.965 -72.3561 833.747 31.2813 157.16 22.2347 -1353.73 GPRESSAVG: 1330000 497.145 -73.8863 165.24 -68.7526 827.034 13.0348 158.765 20.7442 -1358.55 TIMING: 1330000 CPU: 1624.52, 0.0230156/step Wall: 1624.52, 0.0230156/step, 37.9055 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330000 6431.9357 12256.5243 5035.4772 256.2080 -113520.0027 1252.5509 1.5648 0.0000 35007.4166 -53278.3253 306.7132 -88285.7419 -53094.9432 308.2264 -12188.8840 112.5954 454370.7286 -5.9045 -11.4561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1330000 WRITING COORDINATES TO DCD FILE AT STEP 1330000 WRITING COORDINATES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART VELOCITIES SMD 1330100 -15.2606 -7.86541 -8.13348 0 -0 73.1188 PRESSURE: 1330100 -11929.8 -256.79 311.736 -256.79 -11071.7 -31.6667 307.947 -34.7537 -13596.8 GPRESSURE: 1330100 738.578 -375.966 248.491 -96.4354 650.419 -29.9601 81.0444 83.0202 -1381.32 PRESSAVG: 1330100 639.37 -50.3116 223.538 -50.3116 774.267 100.046 225.093 94.9033 -1422.78 GPRESSAVG: 1330100 643.393 -46.1175 220.105 -50.0964 776.168 109.277 218.449 90.8302 -1419.6 ENERGY: 1330100 6433.3322 12203.4554 4967.0609 251.2877 -113533.8650 1196.9295 1.7614 0.0000 35146.8125 -53333.2254 307.9345 -88480.0379 -53147.0596 308.3686 -12199.4725 2.5588 454252.9401 -3.0482 -0.0124 SMD 1330200 -15.6082 -7.68223 -7.90285 0 0 -7.3476 PRESSURE: 1330200 -11991.3 6.48105 205.778 6.48105 -11257.6 539.145 206.587 534.241 -13532.7 GPRESSURE: 1330200 180.476 -141.825 42.9116 -215.424 904.852 243.117 143.216 277.611 -1492.41 PRESSAVG: 1330200 598.076 -57.827 85.3509 -57.827 692.859 142.537 81.4481 139.149 -1328.93 GPRESSAVG: 1330200 596.445 -57.9838 77.2156 -69.0003 690.588 136.726 89.6515 140.256 -1330.89 ENERGY: 1330200 6402.1715 12337.1932 4986.5372 238.5339 -113502.1279 1121.3281 1.2414 0.0000 35090.8821 -53324.2405 307.4445 -88415.1226 -53134.1223 308.3774 -12260.5422 -135.6935 455074.7232 -12.6663 -14.6203 SMD 1330300 -15.8384 -8.21332 -7.54958 0 0 -130.42 PRESSURE: 1330300 -12267.5 -164.659 432.133 -164.659 -10991.9 373.287 435.319 374.528 -13807.7 GPRESSURE: 1330300 198.84 -114.927 346.234 -208.45 897.527 112.074 386.391 36.7179 -1671.34 PRESSAVG: 1330300 519.278 -150.595 137.011 -150.595 918.517 106.544 138.254 105.33 -1478.77 GPRESSAVG: 1330300 527.137 -154.906 134.06 -139.521 911.763 112.516 140.317 101.145 -1479.86 ENERGY: 1330300 6439.2644 12230.7479 4944.2067 277.4342 -113654.8354 1158.1455 1.4574 0.0000 35241.5768 -53362.0023 308.7648 -88603.5792 -53176.4875 308.0113 -12355.7134 -191.6564 455972.2163 -13.6589 -13.6541 SMD 1330400 -15.4622 -8.28374 -7.79153 0 0 -46.7144 PRESSURE: 1330400 -11261.8 -412.861 -79.5278 -412.861 -11123.5 162.109 -84.9828 172.951 -13742 GPRESSURE: 1330400 824.719 -429.961 10.0016 -370.838 926.525 58.566 -39.5373 190.317 -1612.66 PRESSAVG: 1330400 573.234 -151.597 164.842 -151.597 749.265 104.992 163.126 109.016 -1361.22 GPRESSAVG: 1330400 571.702 -138.996 170.986 -145.677 753.718 92.889 165.304 116.634 -1364.26 ENERGY: 1330400 6317.2324 12198.6864 4969.5300 254.8870 -113471.5428 1285.2547 0.6546 0.0000 35046.8293 -53398.4685 307.0585 -88445.2977 -53210.3344 307.9515 -12042.4176 46.1960 455436.8439 -12.9057 -12.9478 SMD 1330500 -14.7069 -8.2093 -7.99079 0 -0 22.1604 PRESSURE: 1330500 -11412.1 135.894 -159.027 135.894 -11347.6 225.065 -171.781 236.201 -13603.2 GPRESSURE: 1330500 774.469 143.698 71.9097 -176.111 712.952 88.4915 -85.6756 128.826 -1653.11 PRESSAVG: 1330500 724.986 -113.098 237.363 -113.098 826.854 70.6834 228.493 84.3387 -1583.56 GPRESSAVG: 1330500 716.748 -118.17 240.248 -119.509 838.941 73.8332 228.976 81.4813 -1583.95 ENERGY: 1330500 6385.8654 12238.2774 5021.0820 242.1353 -113627.6561 1189.8283 1.1301 0.0000 35177.0830 -53372.2545 308.1997 -88549.3374 -53189.6026 307.6214 -12120.9728 -55.2292 455118.8490 -10.5740 -9.4203 SMD 1330600 -14.7488 -8.42663 -7.57704 0 0 -121.923 PRESSURE: 1330600 -11871.6 -204.234 315.952 -204.234 -11486.4 222.525 308.254 244.691 -13899.8 GPRESSURE: 1330600 964.553 -64.2048 155.848 -67.7031 848.841 223.978 34.6224 280.255 -1597.96 PRESSAVG: 1330600 621.782 -67.8358 220.787 -67.8358 872.835 92.7254 211.509 110.309 -1496.18 GPRESSAVG: 1330600 630.189 -70.3032 206.795 -68.9833 868.534 97.2092 208.333 113.963 -1494.61 ENERGY: 1330600 6433.7918 12246.0450 4958.6200 254.7021 -113612.9297 1295.6612 2.2121 0.0000 35011.9522 -53409.9453 306.7529 -88421.8975 -53220.1806 308.3957 -12419.2791 71.8108 454988.2273 -0.5216 1.3723 SMD 1330700 -14.9321 -8.27729 -7.53343 0 0 -137.419 PRESSURE: 1330700 -12303.1 -20.5267 6.08518 -20.5267 -11514.7 80.3963 4.11128 96.6091 -13872.7 GPRESSURE: 1330700 267.022 -131.414 -52.3836 -162.97 883.438 109.99 83.9591 224.031 -1526.86 PRESSAVG: 1330700 570.932 -42.2504 130.462 -42.2504 803.443 54.6118 127.358 72.0738 -1375.79 GPRESSAVG: 1330700 571.92 -47.2482 134.495 -35.9656 798.332 62.7711 128.996 66.8906 -1382.43 ENERGY: 1330700 6405.0111 12108.8461 5007.0173 264.5359 -113291.5612 1115.0224 1.7178 0.0000 35094.1970 -53295.2135 307.4735 -88389.4105 -53108.9385 307.5109 -12563.4985 -125.4670 456141.6267 -0.4711 -4.0578 SMD 1330800 -15.0096 -8.40934 -7.77736 0 0 -53.0259 PRESSURE: 1330800 -11726.1 30.3439 143.504 30.3439 -11752.3 16.5532 136.388 22.852 -13113 GPRESSURE: 1330800 589.348 -72.5015 119.036 52.6881 531.202 135.027 135.345 0.90503 -1164.2 PRESSAVG: 1330800 503.662 -1.05286 150.348 -1.05286 823.926 19.7403 147.254 26.1806 -1302.31 GPRESSAVG: 1330800 490.564 10.1438 160.52 -5.93757 827.406 12.5137 146.582 29.4657 -1299.75 ENERGY: 1330800 6382.5203 12325.1547 4964.3873 262.8633 -113789.6066 1435.5941 0.3803 0.0000 35180.7634 -53237.9431 308.2320 -88418.7065 -53053.2285 308.5069 -12197.1542 -14.5512 454999.3213 8.4245 6.0740 SMD 1330900 -14.9634 -8.66262 -7.78775 0 0 -49.7638 PRESSURE: 1330900 -12224.1 -342.563 361.489 -342.563 -11711.3 -145.65 352.43 -131.545 -13036.6 GPRESSURE: 1330900 224.176 -175.608 247.915 -137.552 686.368 185.367 317.213 16.7144 -1203.43 PRESSAVG: 1330900 350.689 -4.6633 134.547 -4.6633 790.612 51.0552 127.333 62.7024 -1265.03 GPRESSAVG: 1330900 356.91 -10.3725 128.011 0.378373 787.603 54.2535 124.054 71.1988 -1261.39 ENERGY: 1330900 6432.5298 12257.5677 4966.0596 251.8154 -113215.8156 1128.9703 1.2378 0.0000 34927.9170 -53249.7179 306.0167 -88177.6349 -53066.1375 308.6342 -12323.9891 -97.6281 456125.2852 -41.2435 -38.9606 SMD 1331000 -14.5529 -8.55103 -7.66822 0 0 -91.6349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1331000 -12089.4 -576.77 93.7489 -576.77 -11305.1 -369.476 95.215 -350.765 -13503.9 GPRESSURE: 1331000 276.15 -139.353 83.1348 -245.433 737.677 -173.034 262.296 -116.605 -1497.18 PRESSAVG: 1331000 457.985 -130.77 107.611 -130.77 928.091 -65.1207 103.51 -48.7223 -1358.87 GPRESSAVG: 1331000 457.58 -126.428 107.916 -136.318 925.668 -56.6094 103.656 -50.0264 -1357.95 TIMING: 1331000 CPU: 1647.49, 0.0229741/step Wall: 1647.49, 0.0229741/step, 37.8306 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1331000 6526.3325 12332.0247 4956.4489 258.3257 -113565.1050 1277.2498 1.9901 0.0000 34923.2891 -53289.4441 305.9761 -88212.7332 -53116.9458 308.3867 -12299.4978 -161.1168 455233.9930 9.0683 8.4316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1331000 WRITING COORDINATES TO DCD FILE AT STEP 1331000 WRITING COORDINATES TO RESTART FILE AT STEP 1331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1331000 FINISHED WRITING RESTART VELOCITIES SMD 1331100 -14.5656 -8.23885 -7.75535 0 0 -61.715 PRESSURE: 1331100 -11602.5 -496.088 60.0559 -496.088 -11140.1 -252.808 66.7045 -236.792 -13275.2 GPRESSURE: 1331100 780.422 -278.667 77.7511 -236.657 965.562 21.7257 132.398 75.5172 -1307.68 PRESSAVG: 1331100 528.582 -111.478 76.4653 -111.478 784.624 -7.79286 79.7343 8.421 -1306.17 GPRESSAVG: 1331100 528.481 -106.09 69.1385 -118.534 787.024 -15.4542 90.0915 6.34845 -1309.38 ENERGY: 1331100 6400.5699 12189.1844 5004.4206 274.8377 -113594.1141 1484.7544 1.9565 0.0000 34992.3601 -53246.0305 306.5813 -88238.3906 -53072.4421 308.2759 -12005.9402 146.1017 455674.9913 2.3457 2.0425 SMD 1331200 -14.7453 -8.31276 -7.90269 0 0 -10.8757 PRESSURE: 1331200 -11586.7 -275.257 357.732 -275.257 -10639.8 -368.84 355.906 -357.654 -12529.1 GPRESSURE: 1331200 947.055 -214.925 114.96 -104.412 1486.21 43.9024 80.4378 99.6367 -456.129 PRESSAVG: 1331200 537.879 -37.3205 217.298 -37.3205 734.45 -52.2527 220.147 -40.1691 -1357.91 GPRESSAVG: 1331200 543.044 -50.8658 215.216 -37.1148 734.229 -54.9771 220.645 -45.3044 -1352.85 ENERGY: 1331200 6369.6419 12265.3217 4981.0403 255.4755 -113774.5360 1521.9789 2.4219 0.0000 35089.7102 -53288.9455 307.4342 -88378.6558 -53108.7920 307.6854 -11585.2040 659.0463 453732.8413 -28.5287 -25.1923 LDB: ============= START OF LOAD BALANCING ============== 1659.66 LDB: ============== END OF LOAD BALANCING =============== 1659.66 SMD 1331300 -15.1797 -8.13252 -8.11851 0 -0 63.7505 PRESSURE: 1331300 -12149.7 -272.911 454.725 -272.911 -11771.6 -149.537 450.937 -143.565 -13617.2 GPRESSURE: 1331300 223.498 -123.966 232.656 -29.6428 475.529 41.6461 153.698 -29.9863 -1527.72 PRESSAVG: 1331300 568.56 -139.031 177.466 -139.031 854.797 -75.912 174.334 -66.2142 -1341.75 GPRESSAVG: 1331300 565.611 -146.034 181.554 -121.803 857.986 -64.5132 161.399 -62.2506 -1337.3 ENERGY: 1331300 6367.9434 12312.7748 4978.0914 247.9617 -113448.3885 1095.7408 2.6893 0.0000 35167.0019 -53276.1852 308.1114 -88443.1872 -53089.5426 308.6276 -12512.8734 -276.2308 453550.2420 27.2023 28.7666 LDB: ============= START OF LOAD BALANCING ============== 1661.94 LDB: TIME 1661.94 LOAD: AVG 1.50925 MAX 1.56303 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22925 LDB: TIME 1661.94 LOAD: AVG 1.50925 MAX 1.56303 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22925 LDB: ============== END OF LOAD BALANCING =============== 1661.94 SMD 1331400 -15.2244 -8.28639 -7.78976 0 0 -50.8021 PRESSURE: 1331400 -11959.1 103.105 299.051 103.105 -12061.5 104.876 301.938 117.048 -14075.8 GPRESSURE: 1331400 711.442 73.0209 152.562 67.7511 302.155 140.928 230.425 103.579 -1710.85 PRESSAVG: 1331400 602.279 -56.3317 159.795 -56.3317 714.531 -119.074 158.233 -109.202 -1367.78 GPRESSAVG: 1331400 600.518 -48.1374 163.772 -58.3959 711.274 -126.795 158.62 -114.435 -1374.22 ENERGY: 1331400 6366.6119 12259.3243 5024.6986 236.7663 -113654.3254 1132.9615 2.5437 0.0000 35340.9454 -53290.4738 309.6354 -88631.4192 -53102.4002 308.6213 -12698.8162 -232.4173 453647.6232 -16.9892 -20.8102 SMD 1331500 -14.796 -8.17251 -7.58392 0 0 -122.659 PRESSURE: 1331500 -11617.4 31.2361 69.0715 31.2361 -11493 14.3994 63.9753 33.9787 -13263.3 GPRESSURE: 1331500 574.94 6.99205 -3.82651 -85.7762 725.838 -13.5729 -62.2115 17.0899 -1247.97 PRESSAVG: 1331500 601.982 -110.001 167.207 -110.001 801.132 28.9431 167.083 47.3883 -1365.12 GPRESSAVG: 1331500 601.619 -112.308 176.069 -120.411 790.316 38.6845 167.27 41.5128 -1362.46 ENERGY: 1331500 6449.0905 12154.8534 4976.3069 255.2179 -113490.0439 1248.3759 2.8827 0.0000 35078.7125 -53324.6041 307.3379 -88403.3166 -53142.2724 308.6534 -12124.5784 17.6033 454196.0490 12.6634 9.8253 SMD 1331600 -14.3958 -7.8305 -7.26132 0 0 -235.074 PRESSURE: 1331600 -11204.8 -95.2798 -23.8657 -95.2798 -11119.4 165.502 -30.9204 168.791 -13687.6 GPRESSURE: 1331600 868.755 -130.37 34.7124 -136.375 1093.32 168.802 65.1234 277.979 -1357.83 PRESSAVG: 1331600 603.825 -134.163 146.955 -134.163 839.8 201.73 141.672 213.312 -1432.59 GPRESSAVG: 1331600 598.139 -125.06 136.042 -133.196 849.544 190.585 139.359 226.565 -1428.97 ENERGY: 1331600 6412.6374 12254.7840 4982.1539 249.0152 -113756.5591 1416.0461 2.0755 0.0000 35140.3254 -53299.5216 307.8777 -88439.8470 -53112.1337 308.6627 -12003.9197 201.4143 454292.4019 3.6780 6.2380 SMD 1331700 -14.1479 -7.90242 -7.08307 0 0 -297.347 PRESSURE: 1331700 -11689.8 -215.24 100.987 -215.24 -11202.5 133.81 100.26 129.262 -13060 GPRESSURE: 1331700 693.012 -75.3532 -28.1741 -131.93 1158.07 -69.6274 129.336 -98.3748 -739.185 PRESSAVG: 1331700 551.02 -193.947 307.238 -193.947 795.522 33.1517 302.987 28.0956 -1391.61 GPRESSAVG: 1331700 553.595 -196.936 305.18 -196.999 796.421 32.8075 307.34 29.7291 -1389.29 ENERGY: 1331700 6418.3322 12135.5060 4969.2803 250.0177 -113921.5116 1565.5581 1.0051 0.0000 35291.8799 -53289.9323 309.2055 -88581.8122 -53102.8186 309.3470 -11984.1214 370.6315 454748.3466 -15.0213 -13.0921 SMD 1331800 -14.3397 -7.89509 -7.26115 0 0 -235.83 PRESSURE: 1331800 -11826 -330.799 260.492 -330.799 -12022.8 404.453 262.553 405.932 -14436.4 GPRESSURE: 1331800 206.433 -208.627 88.7544 -110.425 -11.3744 161.035 230.398 297.146 -2311.48 PRESSAVG: 1331800 629.584 -134.942 167.812 -134.942 806.452 119.789 169.483 118.501 -1378.59 GPRESSAVG: 1331800 637.39 -134.039 165.467 -131.774 797.346 123.7 173.991 114.941 -1382.86 ENERGY: 1331800 6472.8069 12274.4389 4974.4064 250.5734 -113386.5556 1018.1536 0.5632 0.0000 35075.6476 -53319.9656 307.3110 -88395.6132 -53135.4879 308.5107 -12761.7428 -705.4753 455873.2027 19.1497 17.2910 SMD 1331900 -14.8404 -7.78371 -7.39399 0 0 -190.029 PRESSURE: 1331900 -11464.3 -24.457 306.132 -24.457 -11417 349.629 310.835 352.809 -13716.2 GPRESSURE: 1331900 652.876 78.5194 138.605 -20.6124 829.031 32.5193 108.987 -87.4639 -1616.98 PRESSAVG: 1331900 558.325 -144.213 107.88 -144.213 964.947 200.688 112.216 203.368 -1406.23 GPRESSAVG: 1331900 557 -150.948 109.847 -144.462 972.998 202.937 111.338 203.183 -1404.87 ENERGY: 1331900 6302.6358 12165.6476 4965.4165 265.1414 -113681.9460 1409.3663 1.3748 0.0000 35178.6076 -53393.7559 308.2131 -88572.3635 -53207.7816 308.6815 -12199.1298 -45.0245 455128.1887 39.0154 41.7086 SMD 1332000 -15.2863 -8.20211 -7.24149 0 0 -243.352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1332000 -11514.7 -279.811 279.066 -279.811 -11577.7 508.891 284.31 515.623 -13925.6 GPRESSURE: 1332000 772.447 -191.244 231.314 -393.301 808.029 353.344 127.746 496.486 -1678.7 PRESSAVG: 1332000 737.747 -168.418 191.522 -168.418 789.105 35.6936 197.807 41.1025 -1537.99 GPRESSAVG: 1332000 738.635 -166.359 194.576 -162.171 791.388 37.4534 197.557 39.4925 -1542.98 TIMING: 1332000 CPU: 1670.37, 0.0228744/step Wall: 1670.37, 0.0228744/step, 37.6601 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1332000 6346.9327 12262.1959 4963.3810 227.5269 -113580.3503 1326.3966 0.3841 0.0000 35090.0889 -53363.4441 307.4375 -88453.5330 -53176.8541 308.1659 -12339.3349 -32.7406 456233.1342 -3.7138 -4.3184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1332000 WRITING COORDINATES TO DCD FILE AT STEP 1332000 WRITING COORDINATES TO RESTART FILE AT STEP 1332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1332000 FINISHED WRITING RESTART VELOCITIES SMD 1332100 -15.1492 -8.28107 -7.77249 0 0 -59.2327 PRESSURE: 1332100 -11895.6 202.27 295.908 202.27 -12040.6 240.054 299.006 244.178 -14441.6 GPRESSURE: 1332100 615.147 -154.449 286.661 -82.6015 485.105 186.208 135.927 183.153 -2011.12 PRESSAVG: 1332100 761.284 -39.4416 246.656 -39.4416 740.561 62.2356 253.907 65.8306 -1578.52 GPRESSAVG: 1332100 762.929 -39.8075 257.699 -38.0813 739.387 55.7601 247.274 72.9441 -1575.02 ENERGY: 1332100 6374.4186 12257.3018 5005.2537 262.1351 -113709.8011 1248.6398 0.4348 0.0000 35204.6366 -53356.9807 308.4411 -88561.6173 -53173.6789 308.1529 -12792.5657 -303.6243 455930.5868 -25.5598 -24.2334 SMD 1332200 -14.6903 -8.29391 -7.88794 0 0 -19.4766 PRESSURE: 1332200 -11959.6 -20.7958 -0.844558 -20.7958 -11541 44.8612 -2.74756 37.7528 -14089 GPRESSURE: 1332200 420.686 -31.4757 351.359 -108.572 903.245 191.645 -38.8972 163.894 -1742.15 PRESSAVG: 1332200 719.933 -21.7436 150.532 -21.7436 739.177 103.751 149.486 103.4 -1504.1 GPRESSAVG: 1332200 715.199 -30.9281 145.727 -23.8869 741.742 115.662 155.758 91.3659 -1501.39 ENERGY: 1332200 6416.4987 12258.6379 4963.1107 221.1973 -113302.2884 1118.9611 0.7614 0.0000 34941.4274 -53381.6940 306.1351 -88323.1214 -53199.0256 308.1006 -12529.8794 -139.4071 456391.4886 -14.9984 -14.8155 SMD 1332300 -14.6854 -8.30267 -7.9161 0 0 -10.0388 PRESSURE: 1332300 -12189.8 -492.531 145.837 -492.531 -11750.6 -433.026 144.855 -442.417 -13804.8 GPRESSURE: 1332300 559.057 -184.438 205.454 -70.2333 794.283 -239.781 209.614 -236.072 -1420.58 PRESSAVG: 1332300 631.474 -26.1321 150.205 -26.1321 768.216 18.327 149.434 6.79888 -1395.26 GPRESSAVG: 1332300 636.32 -13.6962 138.729 -28.8066 767.574 12.9795 148.061 22.406 -1400.68 ENERGY: 1332300 6432.6735 12221.6325 4908.9682 248.4818 -113751.1043 1221.4442 0.8431 0.0000 35364.8182 -53352.2429 309.8445 -88717.0611 -53166.7025 307.9550 -12581.7223 -22.4141 454991.4283 1.4770 1.0722 SMD 1332400 -14.6058 -8.13351 -8.15398 0 -0 72.2527 PRESSURE: 1332400 -11462.5 -407.501 348.127 -407.501 -11561.4 205.591 353.406 202.491 -13221.9 GPRESSURE: 1332400 970.935 -313.467 332.996 -243.475 628.178 111.831 350.459 205.11 -1004.19 PRESSAVG: 1332400 656.971 -197.386 138.329 -197.386 680.217 87.2199 139.68 80.6416 -1397.06 GPRESSAVG: 1332400 648.067 -200.446 147.676 -193.178 673.005 90.3578 136.422 62.9263 -1397.8 ENERGY: 1332400 6378.6439 12193.7602 5013.9285 250.2158 -113418.2710 1182.3762 0.6781 0.0000 35153.9648 -53244.7034 307.9972 -88398.6683 -53059.3484 308.3259 -12081.9208 198.3061 455527.3772 -19.9586 -25.5753 SMD 1332500 -14.672 -7.7656 -7.83331 0 0 -39.4937 PRESSURE: 1332500 -11375.6 -335.736 70.6945 -335.736 -11535 -115.007 83.7369 -125.179 -13454.5 GPRESSURE: 1332500 629.265 -216.663 142.297 -153.094 656.997 -1.21845 183.543 -40.6013 -1378.11 PRESSAVG: 1332500 635.256 -167.132 48.4961 -167.132 724.757 83.9296 60.7106 75.6406 -1391.98 GPRESSAVG: 1332500 631.099 -174.687 42.959 -171.912 720.37 75.0914 65.6281 76.0504 -1391.19 ENERGY: 1332500 6429.3814 12160.2562 4971.8109 234.9245 -113450.3432 1157.3618 2.2188 0.0000 35236.9926 -53257.3971 308.7246 -88494.3897 -53066.9771 308.5556 -12121.6869 -30.6166 455517.6668 -10.6541 -13.2408 SMD 1332600 -14.4716 -8.46869 -7.44526 0 0 -174.649 PRESSURE: 1332600 -11507.2 34.0048 -157.761 34.0048 -10316.6 46.8479 -147.173 26.903 -13063.1 GPRESSURE: 1332600 713.122 -68.4265 59.0054 -117.659 1556.61 51.7262 190.542 207.585 -1172 PRESSAVG: 1332600 472.246 -187.908 143.519 -187.908 879.699 -3.80304 155.099 -20.885 -1393.91 GPRESSAVG: 1332600 473.991 -181.705 143.645 -185.001 892.181 -2.1927 155.599 -8.3845 -1396.43 ENERGY: 1332600 6364.7709 12171.5342 4993.2008 245.2578 -113319.2596 1218.4191 2.6277 0.0000 35064.2642 -53259.1849 307.2113 -88323.4491 -53071.0418 309.0845 -11628.9471 365.9108 454573.1737 -13.9871 -10.0852 SMD 1332700 -14.4104 -8.98859 -7.78988 0 0 -55.276 PRESSURE: 1332700 -11490.3 -94.2373 -45.8006 -94.2373 -11584.5 28.0775 -37.1673 17.7199 -13821.3 GPRESSURE: 1332700 588.702 -143.853 -102.97 -108.592 471.304 3.83688 32.3441 -170.898 -1686.3 PRESSAVG: 1332700 545.543 -182.914 108.424 -182.914 914.947 -2.93624 117.557 -18.6488 -1424.26 GPRESSAVG: 1332700 556.379 -173.112 102.386 -195.014 914.615 -4.0325 116.539 -27.1659 -1423.29 ENERGY: 1332700 6489.6732 12162.9576 4914.6284 234.0813 -113298.0715 1047.6701 1.0160 0.0000 35209.2334 -53238.8114 308.4814 -88448.0448 -53061.4952 308.6637 -12298.7123 -208.7662 454215.3788 12.0777 15.9012 SMD 1332800 -14.2911 -8.57156 -7.92497 0 0 -8.69509 PRESSURE: 1332800 -11531.9 -354.892 -179.367 -354.892 -11545.2 119.475 -178.309 106.089 -13368.4 GPRESSURE: 1332800 824.038 -140.775 26.1067 -43.6065 635.691 -94.9948 70.1738 -99.9874 -1164.91 PRESSAVG: 1332800 649.718 -242.422 17.1046 -242.422 717.426 44.0669 21.8236 32.1705 -1305.53 GPRESSAVG: 1332800 651.617 -250.942 33.8423 -224.248 715.763 31.2967 16.8716 40.8411 -1304.72 ENERGY: 1332800 6419.2442 12217.5253 4968.1330 252.4333 -113389.9284 1067.8434 1.2763 0.0000 35107.8038 -53355.6691 307.5927 -88463.4728 -53171.1706 308.4742 -12148.4972 98.2730 454474.2848 20.5373 20.8877 SMD 1332900 -14.6284 -8.15504 -7.44039 0 0 -177.383 PRESSURE: 1332900 -12199.7 -92.6904 -306.725 -92.6904 -11276.9 -89.9497 -297.871 -112.567 -13869.6 GPRESSURE: 1332900 92.0732 -41.0035 -12.9173 114.131 763.267 137.911 -11.3525 146.458 -1440.43 PRESSAVG: 1332900 645.031 -135.956 119.981 -135.956 767.681 31.5741 125.485 12.8554 -1379.1 GPRESSAVG: 1332900 637.601 -143.424 123.485 -147.216 764.384 37.6206 134.567 6.19155 -1376.59 ENERGY: 1332900 6423.8031 12145.7454 4958.6693 259.3360 -113419.5245 1059.4638 2.1324 0.0000 35178.1154 -53392.2591 308.2088 -88570.3745 -53206.2393 307.8458 -12448.7322 -195.0314 454887.9744 11.2037 8.4647 SMD 1333000 -14.8915 -8.13497 -6.90328 0 0 -364.32 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1333000 -11505.8 -14.9393 -191.393 -14.9393 -11453.5 -14.0678 -182.643 -27.1232 -13421.6 GPRESSURE: 1333000 693.849 4.53376 -106.889 -59.4359 965.338 57.3913 -50.4003 -216.06 -1464.93 PRESSAVG: 1333000 533.232 -67.2406 21.2936 -67.2406 712.22 23.1111 30.4119 4.6172 -1356.97 GPRESSAVG: 1333000 535.475 -71.9741 5.5535 -58.3797 717.881 24.7203 28.8436 8.62613 -1352.01 TIMING: 1333000 CPU: 1693.29, 0.0229218/step Wall: 1693.29, 0.0229218/step, 37.7319 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1333000 6384.6181 12127.0378 4985.5008 257.4099 -113741.7433 1322.7781 2.5866 0.0000 35188.9311 -53472.8808 308.3035 -88661.8120 -53278.3070 307.9635 -12126.9827 64.7532 455396.4882 -37.1709 -32.8853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1333000 WRITING COORDINATES TO DCD FILE AT STEP 1333000 WRITING COORDINATES TO RESTART FILE AT STEP 1333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1333000 FINISHED WRITING RESTART VELOCITIES SMD 1333100 -15.2996 -7.90668 -7.4542 0 0 -173.282 PRESSURE: 1333100 -11769.9 145.823 -248.071 145.823 -11949 182.62 -241.068 166.79 -13695.6 GPRESSURE: 1333100 435.54 230.93 -197.109 133.046 579.896 -73.3623 -165.577 22.6733 -1495.56 PRESSAVG: 1333100 628.405 -41.6609 36.0041 -41.6609 745.512 -13.9796 45.1222 -28.4385 -1464.07 GPRESSAVG: 1333100 626.228 -37.5617 34.2095 -50.4059 758.663 -5.0168 37.0695 -27.8237 -1474.11 ENERGY: 1333100 6370.4739 12235.0620 4924.9958 230.0120 -113869.9831 1514.3397 2.0386 0.0000 35223.9908 -53369.0703 308.6107 -88593.0611 -53175.0694 308.1015 -12471.4815 -160.0408 454931.1871 -30.0524 -29.7412 SMD 1333200 -14.8018 -7.94435 -7.90779 0 0 -16.0523 PRESSURE: 1333200 -12043.9 -170.429 83.2451 -170.429 -11929.5 333.071 95.1171 318.359 -13839.2 GPRESSURE: 1333200 300.07 8.27591 97.5675 -242.899 619.947 340.025 14.9427 210.342 -1582.18 PRESSAVG: 1333200 704.792 -108.485 180.441 -108.485 768.42 20.6167 190.105 5.48407 -1387.32 GPRESSAVG: 1333200 702.925 -99.7177 188.455 -109.371 751.405 20.6568 193.21 -2.56381 -1391.83 ENERGY: 1333200 6450.0610 12179.8681 4968.5377 239.8304 -113338.2658 1103.0237 1.2567 0.0000 35043.4465 -53352.2417 307.0289 -88395.6882 -53169.7891 307.8528 -12604.2157 -220.7214 456329.3264 28.6299 20.8345 SMD 1333300 -14.5957 -7.56372 -7.6653 0 0 -100.641 PRESSURE: 1333300 -12126.2 -202.982 103.474 -202.982 -11744.7 -98.181 122.579 -109.323 -13144.2 GPRESSURE: 1333300 427.115 -29.8144 205.241 59.9009 571.973 28.4981 86.8596 138.391 -1353.42 PRESSAVG: 1333300 559.345 -183.907 64.7769 -183.907 780.83 22.9052 77.8649 11.0198 -1260.19 GPRESSAVG: 1333300 559.375 -187.142 65.4866 -173.511 773.785 24.4406 86.9167 13.5575 -1253.25 ENERGY: 1333300 6427.0917 12249.2649 4982.0194 240.3602 -113699.9875 1374.3050 2.6717 0.0000 35116.7863 -53307.4883 307.6714 -88424.2746 -53123.7210 308.1073 -12338.3761 -118.1115 456601.5102 26.6627 26.6363 SMD 1333400 -15.5021 -7.80668 -7.57989 0 0 -130.66 PRESSURE: 1333400 -11533.4 92.8957 -321.656 92.8957 -11518.5 -55.3397 -302.019 -66.8904 -12848 GPRESSURE: 1333400 566.84 88.4421 -193.276 157.358 670.309 -4.71117 -110.781 -14.7592 -885.651 PRESSAVG: 1333400 565.736 -26.3043 92.5358 -26.3043 644.195 12.2754 113.168 0.348649 -1257.04 GPRESSAVG: 1333400 565.106 -32.1556 94.6169 -34.719 650.059 5.06556 104.355 -5.36945 -1262.73 ENERGY: 1333400 6366.9223 12206.1305 4990.2706 242.8148 -113587.2759 1231.9173 1.6818 0.0000 35217.1851 -53330.3535 308.5511 -88547.5386 -53140.9161 309.1661 -11966.6292 117.1659 455862.3896 -15.7022 -15.8559 SMD 1333500 -15.9773 -7.80941 -8.1171 0 -0 55.6181 PRESSURE: 1333500 -11470.7 -39.0465 -46.5319 -39.0465 -11040.8 -85.8271 -28.3534 -100.481 -13383.1 GPRESSURE: 1333500 774.22 139.735 -80.4219 -2.40808 1315.53 -23.4791 40.0628 233.288 -1227.42 PRESSAVG: 1333500 677.919 -36.2128 57.3761 -36.2128 669.589 -125.869 75.7232 -138.33 -1377.61 GPRESSAVG: 1333500 674.982 -31.7473 51.4412 -43.8786 673.831 -116.775 84.8371 -139.791 -1365.52 ENERGY: 1333500 6340.3239 12296.5758 4907.8489 232.1482 -113722.2121 1377.0706 2.1713 0.0000 35186.1718 -53379.9015 308.2794 -88566.0733 -53187.3091 307.7607 -11964.8494 287.4423 454428.2252 -10.0329 -5.5705 SMD 1333600 -16.1063 -7.53384 -7.67032 0 0 -99.9393 PRESSURE: 1333600 -12185.2 138.386 300.697 138.386 -11334.8 4.42347 317.361 1.14979 -13325.1 GPRESSURE: 1333600 280.455 32.14 13.5315 189.189 644.273 124.008 181.451 -7.25585 -1404.46 PRESSAVG: 1333600 587.644 -7.73323 40.8295 -7.73323 747.98 -10.0414 56.6067 -16.7372 -1311.5 GPRESSAVG: 1333600 589.395 6.80497 38.9004 -1.81907 752.819 -11.4866 37.6742 -17.366 -1319.32 ENERGY: 1333600 6372.6964 12233.7825 4978.0196 242.0300 -113732.4858 1314.4796 2.0101 0.0000 35241.3015 -53348.1661 308.7624 -88589.4676 -53158.7945 308.5220 -12281.7176 -159.9103 455420.4117 8.0399 7.6327 SMD 1333700 -15.8926 -7.66004 -7.24744 0 0 -247.194 PRESSURE: 1333700 -12004.2 192.295 -150.051 192.295 -11288.6 284.404 -133.967 270.526 -13658.6 GPRESSURE: 1333700 233.904 7.72077 40.5163 -77.837 423.506 168.015 101.638 155.576 -1766.23 PRESSAVG: 1333700 669.486 64.1815 77.9162 64.1815 894.917 116.502 94.4342 103.542 -1559.47 GPRESSAVG: 1333700 669.826 56.8977 78.8552 54.6993 882.906 120.329 104.354 117.104 -1547.28 ENERGY: 1333700 6429.0308 12195.0468 5052.6464 256.2506 -113656.0114 1208.4612 2.5809 0.0000 35141.4485 -53370.5462 307.8875 -88511.9947 -53179.1628 308.4658 -12317.1541 -369.6080 455898.0393 1.6450 1.8184 SMD 1333800 -15.3847 -7.70981 -7.36658 0 0 -206.15 PRESSURE: 1333800 -11233.6 -14.5988 -48.7718 -14.5988 -11540.5 73.7216 -29.9776 51.8316 -13556.4 GPRESSURE: 1333800 904.424 -84.3609 93.7626 65.0973 692.456 -125.428 192.757 56.5168 -1456.75 PRESSAVG: 1333800 627.954 -72.431 86.0342 -72.431 755.907 84.8498 105.186 67.4834 -1360.52 GPRESSAVG: 1333800 625.357 -79.3843 96.8185 -60.6161 765.469 67.9437 101.31 70.4528 -1368.47 ENERGY: 1333800 6392.2041 12229.0015 4996.4581 259.3317 -113444.7095 1221.3205 3.2648 0.0000 35027.2884 -53315.8405 306.8873 -88343.1289 -53134.1042 308.3072 -12110.1832 46.7084 455624.5527 7.7812 7.4517 SMD 1333900 -15.1234 -7.60432 -7.43037 0 0 -184.34 PRESSURE: 1333900 -11216.5 18.3426 280.921 18.3426 -11394.1 102.419 296.812 83.9108 -13489.3 GPRESSURE: 1333900 799.45 -236.298 223.701 -7.06922 690.768 66.8527 237.03 71.8195 -1609.08 PRESSAVG: 1333900 695.282 -62.91 -27.0148 -62.91 774.818 55.6968 -8.94299 38.4273 -1507.11 GPRESSAVG: 1333900 692.614 -64.4796 -38.4762 -64.2966 775.864 67.8506 0.617767 40.018 -1509.09 ENERGY: 1333900 6446.5425 12178.0451 4984.3766 234.0886 -113431.4117 1428.6480 2.7621 0.0000 34862.4004 -53294.5482 305.4427 -88156.9487 -53104.8283 307.6814 -12033.2949 -39.6221 455531.9031 -12.3367 -13.5369 SMD 1334000 -15.8986 -7.81984 -7.08113 0 0 -306.008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1334000 -11572.5 -106.172 459.64 -106.172 -12020.6 -108.875 479.019 -124.281 -13444.8 GPRESSURE: 1334000 562.239 -167.792 312.327 -163.061 411.313 120.472 536.755 -44.3333 -1475.81 PRESSAVG: 1334000 669.113 -78.3969 171.633 -78.3969 763.647 3.49397 183.662 -14.7839 -1327.96 GPRESSAVG: 1334000 673.84 -67.0522 175.473 -87.6807 759.805 13.5605 184.543 -19.2297 -1327.65 TIMING: 1334000 CPU: 1716.21, 0.0229156/step Wall: 1716.21, 0.0229156/step, 37.7153 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1334000 6310.6144 12241.3892 4980.8075 256.4743 -113395.9889 1094.3165 2.9568 0.0000 35226.7508 -53282.6793 308.6349 -88509.4301 -53092.5220 307.9535 -12345.9730 -167.4201 456289.3058 34.9341 35.3310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1334000 WRITING COORDINATES TO DCD FILE AT STEP 1334000 WRITING COORDINATES TO RESTART FILE AT STEP 1334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1334000 FINISHED WRITING RESTART VELOCITIES SMD 1334100 -15.2321 -7.72622 -7.4292 0 0 -185.438 PRESSURE: 1334100 -11678 58.301 -258.594 58.301 -11733.7 22.6974 -240.531 18.2473 -13411.1 GPRESSURE: 1334100 943.094 -23.995 -151.079 -114.696 566.149 94.2148 82.8162 -52.1543 -1150.27 PRESSAVG: 1334100 726.921 -77.8731 154.299 -77.8731 641.096 59.3306 172.998 47.1477 -1385.66 GPRESSAVG: 1334100 738.307 -87.9575 154.151 -66.8613 645.132 41.3006 168.776 49.9827 -1381.65 ENERGY: 1334100 6348.4556 12373.8397 4965.4834 231.1984 -113699.4307 1260.6364 2.8253 0.0000 35238.6173 -53278.3746 308.7388 -88516.9919 -53090.4885 308.6668 -12274.2712 119.6565 454130.7036 -5.8811 0.5952 SMD 1334200 -14.5535 -8.04309 -7.65212 0 0 -108.346 PRESSURE: 1334200 -11244.3 318.776 364.649 318.776 -11240.7 -381.427 385.494 -382.118 -13902.7 GPRESSURE: 1334200 1282.47 -5.48474 394.717 51.7278 1164.64 -346.301 405.895 -352.929 -1400.46 PRESSAVG: 1334200 787.923 -11.5933 141.291 -11.5933 733.438 -84.1276 163.753 -85.441 -1588.29 GPRESSAVG: 1334200 784.728 -13.6111 138.667 -12.621 724.681 -70.9776 163.113 -92.5742 -1593.48 ENERGY: 1334200 6413.5165 12328.6918 5049.7659 243.3590 -113760.2253 1391.3704 3.7140 0.0000 35068.1214 -53261.6863 307.2451 -88329.8077 -53078.5851 308.7782 -12129.2119 348.8820 454952.9228 -22.3112 -28.0241 SMD 1334300 -14.6034 -8.07877 -7.55453 0 0 -142.594 PRESSURE: 1334300 -11846.5 -290.217 253.445 -290.217 -12181.1 -211.625 274.352 -222.498 -14347.2 GPRESSURE: 1334300 240.272 -388.31 323.351 -338.471 450.94 -120.458 412.941 -171.881 -1920.67 PRESSAVG: 1334300 866.211 -90.2424 206.548 -90.2424 663.894 -170.485 224.425 -174.305 -1554.5 GPRESSAVG: 1334300 846.748 -90.1806 197.049 -84.876 662.293 -178.24 212.919 -181.048 -1541.86 ENERGY: 1334300 6364.7627 12212.5431 4952.9274 243.6112 -113344.4193 1044.3636 3.0367 0.0000 35189.7323 -53333.4423 308.3105 -88523.1746 -53146.5768 308.4936 -12791.5958 -409.8191 455681.6487 -8.1303 -10.9388 SMD 1334400 -15.0696 -7.96104 -7.56528 0 0 -139.208 PRESSURE: 1334400 -10977.5 -30.9777 -17.2482 -30.9777 -11166.8 -68.9611 6.70087 -73.0767 -13333.7 GPRESSURE: 1334400 902.977 -6.48168 60.463 31.8652 868.685 -11.2032 71.6386 -95.2049 -1234.36 PRESSAVG: 1334400 805.383 -67.6906 102.865 -67.6906 667.087 -52.3209 126.176 -61.266 -1446.29 GPRESSAVG: 1334400 806.365 -63.2667 121.722 -71.9285 673.836 -48.2166 129.175 -62.5163 -1452.82 ENERGY: 1334400 6297.5124 12230.0099 5043.9571 243.4308 -113779.9158 1331.8046 2.4828 0.0000 35351.5647 -53279.1537 309.7284 -88630.7183 -53091.8234 308.9259 -11825.9957 179.1018 455785.4823 8.7271 9.1278 SMD 1334500 -15.1942 -7.96958 -7.38013 0 0 -203.876 PRESSURE: 1334500 -11021.9 -107.337 376.568 -107.337 -11434.6 -198.35 403.281 -205.463 -13652.7 GPRESSURE: 1334500 810.586 -36.7645 84.3533 28.5811 367.538 -179.23 235.498 -44.2795 -1534.78 PRESSAVG: 1334500 717.806 2.99699 172.565 2.99699 670.982 -67.8242 197.989 -72.7566 -1422.77 GPRESSAVG: 1334500 726.212 -8.33316 159.522 8.97882 661.982 -66.6804 205.505 -60.1069 -1424.17 ENERGY: 1334500 6278.2351 12412.8728 5010.3087 251.8780 -113541.5125 1131.1841 3.4490 0.0000 35197.0410 -53256.5440 308.3746 -88453.5850 -53066.4718 309.1289 -12036.4190 -118.8866 456368.6178 -11.3283 -11.9934 SMD 1334600 -15.2079 -7.87165 -6.97901 0 0 -343.569 PRESSURE: 1334600 -11240.4 174.685 246.086 174.685 -11699.5 14.4469 265.537 4.37784 -13790.2 GPRESSURE: 1334600 548.116 154.265 33.7875 21.8812 310.726 -111.564 247.608 -49.7303 -1678.23 PRESSAVG: 1334600 814.488 29.456 267.39 29.456 695.034 73.8113 291.436 64.1955 -1515.4 GPRESSAVG: 1334600 818.385 27.4131 272.685 16.9614 695.683 67.8219 284.091 58.6841 -1510.32 ENERGY: 1334600 6484.8703 12272.9680 4962.5665 226.3455 -113372.5036 1190.0647 2.2281 0.0000 35045.9760 -53187.4845 307.0510 -88233.4605 -53000.5585 308.7984 -12243.3561 -273.1282 457199.0359 -1.9588 1.2491 SMD 1334700 -14.8645 -7.89017 -7.52263 0 0 -155.067 PRESSURE: 1334700 -11487.7 8.45077 74.8294 8.45077 -11820.4 69.8647 87.791 55.3223 -13724.4 GPRESSURE: 1334700 569.572 -197.349 127.572 -88.8477 215.303 -72.3795 72.8752 18.1701 -1565.78 PRESSAVG: 1334700 767.139 17.8411 129.926 17.8411 740.772 81.5886 143.794 70.6024 -1361.29 GPRESSAVG: 1334700 772.544 15.4231 124.97 25.0905 747.548 85.7383 153.264 70.4733 -1367.45 ENERGY: 1334700 6469.3449 12259.1860 4982.4240 238.4791 -113506.1766 1193.2087 2.3087 0.0000 35322.7764 -53038.4488 309.4762 -88361.2253 -52853.2923 309.5173 -12344.1762 -260.3006 455782.7607 48.8726 50.8807 SMD 1334800 -14.3189 -8.34556 -7.89709 0 0 -25.3273 PRESSURE: 1334800 -11431.7 -41.5072 -402.75 -41.5072 -11382.6 -261.332 -390.432 -280.79 -14119.4 GPRESSURE: 1334800 783.828 -114.195 -53.7645 87.3975 720.366 -236.393 -174.012 -373.014 -1719.48 PRESSAVG: 1334800 813.684 -42.6984 65.5045 -42.6984 695.308 52.7673 76.7977 35.7533 -1533.25 GPRESSAVG: 1334800 816.773 -29.1215 77.5442 -48.5421 705.512 39.9191 82.6698 50.1776 -1533.01 ENERGY: 1334800 6367.7171 12246.4014 4984.8539 244.1973 -113139.3849 1084.7514 1.5991 0.0000 35181.0468 -53028.8180 308.2345 -88209.8648 -52835.1628 309.8798 -12311.2225 -71.7621 456318.4367 -8.0845 -3.5756 SMD 1334900 -14.4381 -8.53024 -7.80676 0 0 -57.0561 PRESSURE: 1334900 -11525.5 198.646 -83.8262 198.646 -11365.4 -98.4481 -79.0946 -113.824 -13792.4 GPRESSURE: 1334900 969.686 47.2899 -131.066 129.02 1016.52 -103.699 115.739 -106.902 -1171.22 PRESSAVG: 1334900 708.118 -80.8024 29.7149 -80.8024 675.545 -23.4094 38.6577 -39.0439 -1438.26 GPRESSAVG: 1334900 704.746 -83.0797 32.8483 -71.3926 671.567 -16.8806 25.8809 -45.2996 -1435.17 ENERGY: 1334900 6449.4817 12339.0294 4983.2557 240.3405 -113376.8062 1302.6442 1.2312 0.0000 35172.4849 -52888.3386 308.1594 -88060.8235 -52703.9021 308.9732 -12227.7544 271.6593 455439.8988 -18.2000 -19.6204 SMD 1335000 -14.9292 -7.73907 -7.85833 0 0 -39.4868 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1335000 -12205 -41.2236 254.394 -41.2236 -12250.4 112.056 265.419 100.2 -14223.1 GPRESSURE: 1335000 263.715 -64.9465 257.718 -143.345 458.145 103.483 387.089 117.186 -1775.37 PRESSAVG: 1335000 776.171 78.729 150.935 78.729 652.272 -45.8526 159.665 -58.3829 -1373.5 GPRESSAVG: 1335000 775.118 70.638 140.273 75.1193 653.262 -46.7287 163.398 -63.1095 -1386.96 TIMING: 1335000 CPU: 1739.11, 0.0229005/step Wall: 1739.11, 0.0229005/step, 37.6841 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1335000 6358.9305 12324.2029 5014.4005 255.4404 -113149.7785 1026.1289 1.4504 0.0000 35328.8723 -52840.3525 309.5296 -88169.2248 -52654.4633 310.2274 -12892.8712 -351.1693 455589.3829 18.3137 13.8051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1335000 WRITING COORDINATES TO DCD FILE AT STEP 1335000 WRITING COORDINATES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART VELOCITIES SMD 1335100 -15.5004 -7.66382 -7.10913 0 0 -300.104 PRESSURE: 1335100 -11341.3 128.791 147.582 128.791 -11361.6 126.948 162.24 117.57 -13624.5 GPRESSURE: 1335100 834.663 -43.37 147.165 53.0564 844.515 -33.2876 312.776 3.41096 -1147.58 PRESSAVG: 1335100 680.906 22.369 55.5512 22.369 778.102 49.949 70.1983 41.9474 -1482.44 GPRESSAVG: 1335100 671.845 30.1811 52.5898 17.8015 770.754 58.3103 75.8884 42.4959 -1475.76 ENERGY: 1335100 6352.3581 12269.8397 4964.9590 254.8170 -113337.0945 1114.4851 1.1482 0.0000 35532.9143 -52846.5731 311.3173 -88379.4875 -52658.3100 309.7799 -12109.0997 177.1978 454836.6202 -7.8090 -11.0534 SMD 1335200 -15.456 -7.67324 -7.61452 0 0 -124.881 PRESSURE: 1335200 -11648.6 164.823 97.741 164.823 -11169.2 445.466 114.834 442.28 -14061 GPRESSURE: 1335200 683.624 233.086 42.0086 204.436 930.106 332.822 276.869 379.517 -1613.31 PRESSAVG: 1335200 812.442 84.3348 98.0877 84.3348 813.171 95.5092 117.118 89.3288 -1612.22 GPRESSAVG: 1335200 812.183 77.9971 107.574 84.9643 812.908 94.2311 119.236 92.1766 -1611.99 ENERGY: 1335200 6434.6982 12314.1643 4998.5200 245.5353 -113443.0892 1290.5813 1.2713 0.0000 35265.7224 -52892.5964 308.9763 -88158.3188 -52707.7152 310.1586 -12292.9159 0.1400 454889.6887 4.4657 4.3670 LDB: ============= START OF LOAD BALANCING ============== 1751.31 LDB: ============== END OF LOAD BALANCING =============== 1751.31 SMD 1335300 -14.9685 -7.88289 -8.10679 0 -0 45.783 PRESSURE: 1335300 -11888.2 -110.49 228.94 -110.49 -10918.7 -187.131 233.095 -183.964 -13679.3 GPRESSURE: 1335300 286.613 -113.514 82.8677 -89.9254 693.492 -3.4307 91.7021 -133.53 -1597.39 PRESSAVG: 1335300 607.446 -50.963 98.9939 -50.963 929.388 -51.6837 109.214 -55.8246 -1513.98 GPRESSAVG: 1335300 608.568 -51.2887 88.9448 -47.7145 926.447 -59.9214 108.69 -49.5264 -1517.49 ENERGY: 1335300 6354.0432 12190.9051 4962.2691 254.0629 -113308.2749 1210.8878 1.0648 0.0000 35374.1926 -52960.8495 309.9267 -88335.0421 -52777.5023 309.9069 -12162.0959 -205.7608 455189.5156 7.6180 5.8405 LDB: ============= START OF LOAD BALANCING ============== 1753.58 LDB: TIME 1753.58 LOAD: AVG 1.5041 MAX 1.56497 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22426 LDB: TIME 1753.59 LOAD: AVG 1.5041 MAX 1.56497 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22426 LDB: ============== END OF LOAD BALANCING =============== 1753.59 SMD 1335400 -15.0052 -7.60475 -7.60424 0 0 -129.148 PRESSURE: 1335400 -11110.8 48.5527 -158.214 48.5527 -10900.1 -204.608 -150.394 -209.469 -13179.6 GPRESSURE: 1335400 1151.38 -18.9976 -89.7753 -21.6486 1243.73 -130.973 -61.1387 26.0341 -844.443 PRESSAVG: 1335400 642.963 16.4469 97.4833 16.4469 811.42 -20.627 105.639 -22.251 -1500.47 GPRESSAVG: 1335400 646.141 15.2403 101.611 18.7482 824.252 -12.6222 109.034 -34.4331 -1501.05 ENERGY: 1335400 6386.3960 12344.1086 5022.8212 246.7932 -113628.8620 1425.4509 0.5003 0.0000 35209.7844 -52993.0074 308.4862 -88202.7918 -52811.6229 309.7185 -11730.1654 516.8911 453907.4933 -15.3606 -10.2199 SMD 1335500 -14.9483 -7.80899 -7.30743 0 0 -232.606 PRESSURE: 1335500 -11909.5 155.281 -104.586 155.281 -11575.1 128.353 -96.707 130.487 -14117.8 GPRESSURE: 1335500 521.679 182.639 58.4105 219.697 572.676 56.1815 -57.1433 23.772 -1636.61 PRESSAVG: 1335500 760.061 5.03819 126.997 5.03819 877.669 -13.5022 137.795 -12.5777 -1620.71 GPRESSAVG: 1335500 761.459 14.6229 120.035 7.26167 871.689 -17.3352 135.377 -3.61083 -1611.71 ENERGY: 1335500 6392.6795 12344.6436 4975.7235 262.4907 -113308.0547 1226.6365 1.0556 0.0000 35015.9901 -53088.8353 306.7883 -88104.8254 -52907.4427 309.3271 -12534.1437 -180.7527 454830.8771 5.6717 7.1454 SMD 1335600 -14.8469 -8.23926 -7.34723 0 0 -219.127 PRESSURE: 1335600 -12172.7 228.132 3.54695 228.132 -11866.2 -11.4928 7.20831 -6.87919 -13937.2 GPRESSURE: 1335600 63.2048 403.474 6.54771 204.243 115.363 -21.0439 24.7877 -1.42662 -1816.26 PRESSAVG: 1335600 716.314 68.3505 33.6699 68.3505 771.194 -39.8748 41.1849 -36.0754 -1495.51 GPRESSAVG: 1335600 711.854 62.8559 38.8227 60.702 767.124 -32.1449 34.4342 -42.902 -1496.7 ENERGY: 1335600 6497.7367 12292.8960 4930.6521 251.0383 -113432.8524 1093.1312 1.5601 0.0000 35263.3764 -53102.4617 308.9558 -88365.8381 -52922.9641 309.5759 -12658.7203 -545.8978 455236.9708 -2.6679 -5.9085 SMD 1335700 -15.2597 -8.38824 -7.28626 0 0 -240.655 PRESSURE: 1335700 -11569.8 -456.312 202.108 -456.312 -11356.6 298.18 202.467 294.816 -13457.6 GPRESSURE: 1335700 781.256 -264.514 122.508 -334.283 869.722 260.97 -57.6108 256.28 -977.006 PRESSAVG: 1335700 674.25 -64.5732 28.4109 -64.5732 767.793 -7.32573 28.1624 -6.49953 -1377.29 GPRESSAVG: 1335700 679.904 -69.6561 29.9542 -60.8119 763.158 -10.3264 31.2614 -5.10497 -1371.36 ENERGY: 1335700 6380.3940 12284.9020 5002.2052 257.2366 -113573.5059 1366.8976 1.8709 0.0000 35200.8537 -53079.1460 308.4080 -88279.9997 -52901.1187 310.0789 -12128.0138 224.6572 454751.1075 21.5845 23.9009 SMD 1335800 -15.2307 -7.96638 -7.50001 0 0 -166.747 PRESSURE: 1335800 -11491.4 -362.193 50.4195 -362.193 -11840.9 190.477 58.3644 191.405 -13958.7 GPRESSURE: 1335800 752.19 33.9428 33.6682 -125.594 363.969 198.314 60.9019 254.829 -1704.02 PRESSAVG: 1335800 736.483 -138.095 -86.8961 -138.095 628.768 101.231 -81.443 98.611 -1436.9 GPRESSAVG: 1335800 737.77 -120.422 -71.7026 -129.303 630.332 100.575 -77.2908 98.8559 -1442.23 ENERGY: 1335800 6408.9457 12228.6156 4986.6142 238.0347 -113292.8729 1147.9608 2.0438 0.0000 35302.8971 -52977.7610 309.3020 -88280.6581 -52789.7141 309.3195 -12430.3267 -195.9546 456416.6455 -23.8848 -24.7080 SMD 1335900 -14.9043 -7.91393 -7.79617 0 0 -64.2077 PRESSURE: 1335900 -11843.4 6.43171 -246.589 6.43171 -11541.3 282.002 -239.401 278.529 -13933.3 GPRESSURE: 1335900 375.861 89.3013 -208.422 -91.9458 490.775 125.074 -310.124 133.419 -1776.98 PRESSAVG: 1335900 665.018 48.1453 -58.4479 48.1453 719.09 36.1622 -50.355 33.3107 -1390.54 GPRESSAVG: 1335900 659.9 37.4174 -67.4433 33.7723 722.859 32.992 -59.0145 28.5048 -1400.07 ENERGY: 1335900 6483.9817 12186.2344 5007.4954 230.8787 -113154.6369 938.5297 1.2251 0.0000 35301.0928 -53005.1991 309.2862 -88306.2919 -52820.6492 309.5127 -12439.3212 -303.4490 455974.8490 -2.1431 -5.7690 SMD 1336000 -15.003 -8.20396 -8.00642 0 -0 8.48165 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1336000 -11541.6 142.316 -425.692 142.316 -11340.9 86.1113 -420.081 85.5925 -14003.4 GPRESSURE: 1336000 699.228 198.557 -205.534 255.78 724.095 99.9294 -227.153 218.998 -1912.66 PRESSAVG: 1336000 809.268 33.8977 -203.565 33.8977 701.45 71.0079 -197.786 69.9396 -1511.26 GPRESSAVG: 1336000 814.311 28.4645 -204.447 39.5021 700.103 74.4927 -207.001 73.2625 -1505.57 TIMING: 1336000 CPU: 1762.03, 0.0229236/step Wall: 1762.03, 0.0229236/step, 37.7156 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1336000 6452.9486 12175.4240 5001.3003 233.3466 -113633.5073 1165.7485 1.4881 0.0000 35544.9997 -53058.2514 311.4232 -88603.2512 -52869.4253 309.8552 -12295.2864 -163.1109 455973.5313 -0.1800 2.9485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1336000 WRITING COORDINATES TO DCD FILE AT STEP 1336000 WRITING COORDINATES TO RESTART FILE AT STEP 1336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1336000 FINISHED WRITING RESTART VELOCITIES SMD 1336100 -15.8316 -8.23164 -8.01788 0 -0 12.1161 PRESSURE: 1336100 -10999.5 -71.0155 -272.886 -71.0155 -11709.1 -14.2287 -265.205 -17.0029 -13853.6 GPRESSURE: 1336100 1367.17 -119.531 111.844 15.92 748.515 -86.1424 -183.783 67.6383 -1471.22 PRESSAVG: 1336100 876.551 85.6365 -168.142 85.6365 723.485 5.402 -161.771 0.668342 -1568.26 GPRESSAVG: 1336100 874.431 93.725 -170.014 79.7909 719.751 9.23432 -146.236 -0.690066 -1560.27 ENERGY: 1336100 6449.3763 12278.6412 5017.2579 249.3280 -113843.8130 1455.5815 0.5987 0.0000 35307.1512 -53085.8781 309.3393 -88393.0293 -52899.6663 310.1913 -12187.4016 214.8224 454589.8520 10.5926 11.3030 SMD 1336200 -16.1532 -7.89714 -7.97015 0 0 -4.81272 PRESSURE: 1336200 -11258.4 226.914 -618.454 226.914 -11381 -93.7448 -610.38 -107.656 -13171.6 GPRESSURE: 1336200 1020.95 136.76 -193.64 27.8567 786.805 -5.96743 -188.406 97.9504 -1071.03 PRESSAVG: 1336200 842.193 -5.31244 -181.688 -5.31244 645.596 65.9269 -172.037 57.2888 -1470.67 GPRESSAVG: 1336200 843.163 -3.82108 -176.702 3.88273 644.84 61.5766 -176.974 57.4986 -1476.83 ENERGY: 1336200 6426.9197 12228.5094 5039.7540 248.2012 -113498.2669 1151.3923 0.8899 0.0000 35234.1593 -53168.4411 308.6998 -88402.6004 -52979.2621 309.7306 -11936.9759 245.5732 455017.5350 5.7072 3.7241 SMD 1336300 -16.21 -8.05609 -7.75811 0 0 -78.8193 PRESSURE: 1336300 -11429.7 372.013 -180.222 372.013 -11549.2 -17.4364 -179.644 -33.5423 -13706.4 GPRESSURE: 1336300 891.792 225.287 -1.73033 71.6432 626.078 97.4747 -72.9101 133.845 -1442.91 PRESSAVG: 1336300 899.614 4.46791 -76.0293 4.46791 648.193 133.477 -70.4242 116.482 -1561.02 GPRESSAVG: 1336300 898.032 3.40628 -77.9397 1.13399 648.043 146.482 -77.0484 113.349 -1557.52 ENERGY: 1336300 6497.4749 12221.3186 4952.1539 256.7535 -113544.0716 1215.2217 1.4446 0.0000 35299.7421 -53099.9623 309.2744 -88399.7044 -52917.5011 309.2920 -12228.4142 24.9879 454598.6159 -4.4047 -3.8164 SMD 1336400 -15.9719 -8.23123 -7.91399 0 0 -25.0176 PRESSURE: 1336400 -11663.3 -181.644 46.0755 -181.644 -11014 -16.2899 53.608 -34.7269 -13137.7 GPRESSURE: 1336400 765.756 -12.6285 15.5945 182.581 919.214 86.7278 -34.4028 65.626 -1077.21 PRESSAVG: 1336400 845.111 51.5245 -169.462 51.5245 585.904 153.511 -167.584 135.233 -1462.89 GPRESSAVG: 1336400 847.902 47.8794 -175.706 42.2863 598.063 140.785 -170.237 130.904 -1477.48 ENERGY: 1336400 6449.4119 12226.5154 5021.6903 249.5709 -113696.7097 1386.0990 1.7955 0.0000 35264.2097 -53097.4170 308.9631 -88361.6268 -52914.7808 309.4489 -11938.3326 202.5880 454748.6908 -10.6265 -10.5047 SMD 1336500 -15.4257 -8.52624 -7.63028 0 0 -123.922 PRESSURE: 1336500 -11381.6 -379.241 -34.4754 -379.241 -11568.6 310.698 -30.0667 293.849 -13677.5 GPRESSURE: 1336500 667.577 -174.542 -194.235 -150.856 565.997 193.852 -268.749 272.685 -1628.01 PRESSAVG: 1336500 721.21 -8.22893 -167.014 -8.22893 791.936 90.0123 -161.506 71.278 -1582.22 GPRESSAVG: 1336500 718.193 -1.79427 -164.169 -0.495606 784.944 91.7198 -152.49 68.9996 -1563.46 ENERGY: 1336500 6417.7717 12326.9408 4983.3298 232.0665 -113128.7426 1045.4509 1.2589 0.0000 34976.4630 -53145.4611 306.4420 -88121.9240 -52967.4163 308.9863 -12209.2512 -131.4795 455735.0507 -23.0252 -20.1081 SMD 1336600 -15.2465 -8.32884 -7.61577 0 0 -129.312 PRESSURE: 1336600 -11068.9 -213.104 -294.088 -213.104 -12182.1 35.6062 -293.012 28.6874 -13375.6 GPRESSURE: 1336600 1200.5 -94.4715 -148.963 -177.36 606.646 -26.7198 -87.8219 -15.0006 -1304.52 PRESSAVG: 1336600 795.672 35.1021 -150.768 35.1021 637.956 107.455 -149.227 96.8439 -1508.34 GPRESSAVG: 1336600 796.923 21.0765 -157.479 39.2871 649.345 112.696 -144.913 102.788 -1515.17 ENERGY: 1336600 6418.6030 12231.6961 4998.7067 242.7844 -113542.4598 1307.2160 0.3792 0.0000 35142.6850 -53200.3894 307.8983 -88343.0744 -53016.0954 308.3067 -12208.8522 167.5412 455197.4407 -24.9043 -22.9683 SMD 1336700 -15.3309 -8.08925 -7.57633 0 0 -143.361 PRESSURE: 1336700 -11730.3 -286.268 -97.5439 -286.268 -11853.6 -108.782 -93.5413 -119.486 -14054 GPRESSURE: 1336700 468.638 -86.2842 8.21463 -83.3214 566.305 -167.094 78.8967 -105.048 -1869.91 PRESSAVG: 1336700 867.353 -36.1384 -44.1082 -36.1384 654.274 36.4126 -42.3508 28.0382 -1368.28 GPRESSAVG: 1336700 868.047 -42.7741 -37.5629 -41.4241 644.747 29.8666 -42.8948 26.475 -1369.82 ENERGY: 1336700 6400.3630 12216.1508 4957.5337 259.9311 -113275.1733 1060.0984 0.3839 0.0000 35250.7603 -53129.9521 308.8452 -88380.7124 -52940.7002 308.5747 -12545.9821 -278.3237 456383.5678 51.1162 47.6570 SMD 1336800 -15.3513 -8.13159 -7.46064 0 0 -183.897 PRESSURE: 1336800 -11313.4 -316.999 58.8313 -316.999 -11335.9 304.678 69.3096 290.301 -13503.2 GPRESSURE: 1336800 1038.35 -81.2864 -27.6214 -128.742 1364.49 -11.4155 54.9335 106.363 -1121.64 PRESSAVG: 1336800 694.429 13.2436 -76.3472 13.2436 582.743 56.5467 -66.1554 43.7109 -1387.44 GPRESSAVG: 1336800 692.698 24.7183 -77.2293 17.171 573.196 58.854 -70.0231 43.6242 -1386.19 ENERGY: 1336800 6380.4288 12192.8806 4990.6640 232.2820 -113747.4040 1498.2360 1.0844 0.0000 35347.1070 -53104.7213 309.6894 -88451.8283 -52923.3627 309.7055 -12050.8271 427.0690 454960.6381 -36.7559 -40.0983 SMD 1336900 -15.4864 -7.98364 -7.87666 0 0 -39.7224 PRESSURE: 1336900 -11574.8 -109.008 -19.6502 -109.008 -11833 -50.7172 -8.66734 -58.4336 -13119.9 GPRESSURE: 1336900 506.388 146.615 -142.902 -28.4108 512.572 -43.7144 5.23551 -59.8418 -1259.82 PRESSAVG: 1336900 682.803 -6.74759 -27.3548 -6.74759 684.615 103.325 -16.405 93.8484 -1400.69 GPRESSAVG: 1336900 674.767 -7.02521 -32.2836 -10.3128 691.004 107.526 -19.0004 94.6715 -1404.45 ENERGY: 1336900 6298.7915 12309.1656 4947.7983 269.6573 -113144.9667 1153.8543 0.4671 0.0000 35185.2632 -52979.9692 308.2714 -88165.2324 -52796.0870 309.3516 -12175.9034 -80.2853 456095.9672 -11.0916 -12.8936 SMD 1337000 -15.2266 -8.19917 -7.62626 0 0 -127.057 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1337000 -11847.9 -410.833 -188.749 -410.833 -11886.9 98.7802 -173.321 83.6364 -13741.8 GPRESSURE: 1337000 266.021 -22.0803 -147.306 -204.236 362.994 70.2619 -128.863 248.281 -1677.91 PRESSAVG: 1337000 679.919 -3.00023 74.6995 -3.00023 684.42 126.057 86.5084 113.793 -1282.85 GPRESSAVG: 1337000 681.642 2.57659 82.0316 -6.2793 682.906 120.861 89.2155 117.249 -1284.74 TIMING: 1337000 CPU: 1784.94, 0.0229096/step Wall: 1784.94, 0.0229096/step, 37.6862 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1337000 6525.4069 12102.4480 4991.8075 256.8138 -112967.9115 928.5316 1.0997 0.0000 35148.3529 -53013.4511 307.9480 -88161.8040 -52830.1400 308.9838 -12492.1910 -349.6331 455882.9308 27.1645 26.6029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1337000 WRITING COORDINATES TO DCD FILE AT STEP 1337000 WRITING COORDINATES TO RESTART FILE AT STEP 1337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1337000 FINISHED WRITING RESTART VELOCITIES SMD 1337100 -15.1969 -8.39002 -7.42699 0 0 -196.63 PRESSURE: 1337100 -10779.4 -260.445 -383.802 -260.445 -11331.8 38.027 -375.152 27.3945 -13567.4 GPRESSURE: 1337100 953.176 -145.712 -355.763 -116.76 1026.18 -107.823 -194.073 43.8806 -1295.06 PRESSAVG: 1337100 628.134 -92.9473 -13.828 -92.9473 769.592 166.156 -0.812238 153.189 -1451.04 GPRESSAVG: 1337100 625.701 -99.2764 -20.859 -87.2734 777.084 161.728 6.68006 150.878 -1445.67 ENERGY: 1337100 6399.4697 12190.7417 4968.9443 265.0157 -113298.2534 1165.1234 0.7515 0.0000 35247.8966 -53060.3104 308.8201 -88308.2071 -52871.9646 308.7132 -11892.8569 228.0985 456009.7656 -17.7719 -14.2968 SMD 1337200 -14.8937 -8.41651 -7.788 0 0 -71.564 PRESSURE: 1337200 -11572.4 -15.6752 103.987 -15.6752 -11717.3 90.0686 107.973 72.5018 -13443.5 GPRESSURE: 1337200 485.359 124.402 102.151 189.237 556.551 -40.5392 28.9758 -85.0312 -1515.35 PRESSAVG: 1337200 616.791 -63.1732 73.8218 -63.1732 686.259 131.965 78.72 117.592 -1308.46 GPRESSAVG: 1337200 625.753 -64.5015 75.4069 -59.7105 689.171 135.705 77.2936 116.715 -1304.93 ENERGY: 1337200 6345.1831 12244.8270 4971.2655 226.4215 -113475.4562 1145.2924 0.7666 0.0000 35484.2203 -53057.4797 310.8907 -88541.7000 -52872.5695 309.0208 -12244.3832 -157.8131 455566.6082 -1.8043 3.3312 SMD 1337300 -14.2733 -8.54736 -7.93406 0 0 -21.1698 PRESSURE: 1337300 -11881.2 -305.791 -41.2638 -305.791 -12246.2 122.588 -39.8491 107.379 -14016.4 GPRESSURE: 1337300 211.493 -191.515 86.885 -217.566 253.132 10.5327 84.7218 108.764 -1872.13 PRESSAVG: 1337300 658.982 -81.8739 17.0069 -81.8739 700.182 147.199 19.2181 127.486 -1387.88 GPRESSAVG: 1337300 654.92 -72.9857 12.5767 -80.864 696.618 140.702 24.7613 134.565 -1383.39 ENERGY: 1337300 6409.0104 12284.1073 4935.1971 256.6492 -113191.3448 972.7997 0.6867 0.0000 35266.3617 -53066.5328 308.9819 -88332.8945 -52882.7892 309.2501 -12714.5832 -469.1682 455621.5668 -9.5713 -10.6160 SMD 1337400 -14.0643 -8.64295 -7.98453 0 0 -3.98389 PRESSURE: 1337400 -11167.4 27.5817 -348.195 27.5817 -11727.3 -206.627 -342.481 -212.139 -13305.8 GPRESSURE: 1337400 1245.83 -185.383 -89.3573 77.0638 962.909 -17.2317 -260.988 -220.455 -830.648 PRESSAVG: 1337400 712.393 -174.684 -55.9252 -174.684 711.06 37.8646 -51.8627 25.9694 -1361.28 GPRESSAVG: 1337400 713.383 -175.324 -57.7275 -187.459 712.215 53.1539 -53.8987 16.5739 -1362.93 ENERGY: 1337400 6460.9636 12233.6512 4957.1533 239.7823 -113685.9966 1425.5545 0.5763 0.0000 35299.9600 -53068.3554 309.2763 -88368.3154 -52884.8564 309.8924 -12066.8457 459.3642 454386.6597 20.7246 20.8892 SMD 1337500 -14.5683 -8.40315 -7.51471 0 0 -167.546 PRESSURE: 1337500 -11465.2 -131.974 120 -131.974 -11347.4 30.0565 125.509 35.3727 -13301.4 GPRESSURE: 1337500 812.783 0.919256 -30.5523 -224.547 971.536 83.825 176.497 55.2222 -1005.72 PRESSAVG: 1337500 679.591 -144.566 4.80056 -144.566 739.52 18.5318 10.3855 19.8295 -1471.7 GPRESSAVG: 1337500 674.148 -144.81 10.479 -134.314 722.922 11.5172 -0.95778 21.7907 -1468.46 ENERGY: 1337500 6536.2341 12380.2087 4984.6317 231.7705 -113636.1567 1288.7667 0.1834 0.0000 35118.9962 -53095.3653 307.6908 -88214.3616 -52910.2887 309.5333 -12037.9653 259.5334 455600.6813 -17.5292 -23.7980 SMD 1337600 -15.1969 -8.31117 -6.95836 0 0 -361.167 PRESSURE: 1337600 -11681 -77.1547 -230.936 -77.1547 -11128 338.851 -218.072 325.616 -14040.9 GPRESSURE: 1337600 710.743 -64.9684 -4.01472 -44.2004 842.945 159.186 -57.2147 215.085 -1450.57 PRESSAVG: 1337600 606.261 -6.43524 33.5151 -6.43524 865.656 -31.5723 41.5988 -39.5223 -1448.07 GPRESSAVG: 1337600 610.076 -0.073819 28.3809 -0.319896 869.268 -32.0351 39.9403 -36.1479 -1451.73 ENERGY: 1337600 6362.5802 12253.6986 5017.0464 252.6569 -113663.4099 1350.2427 1.1504 0.0000 35326.6557 -53099.3790 309.5102 -88426.0346 -52901.9223 309.0780 -12283.3047 34.3721 455311.5000 7.9491 9.2050 SMD 1337700 -14.9853 -7.97141 -7.18853 0 0 -281.552 PRESSURE: 1337700 -11531.4 -88.7323 191.905 -88.7323 -10749.3 -48.231 199.374 -65.6783 -13858.6 GPRESSURE: 1337700 801.517 1.36084 172.556 75.9654 1071.31 -96.8299 227.665 42.5988 -1503.55 PRESSAVG: 1337700 606.42 7.00351 -73.8447 7.00351 820.572 128.156 -61.4488 113.013 -1352.94 GPRESSAVG: 1337700 607.817 1.66198 -70.9034 6.27303 824.69 117.743 -47.8142 116.783 -1359.99 ENERGY: 1337700 6434.3543 12342.9908 4948.9397 235.2022 -113571.2460 1213.5695 1.2529 0.0000 35207.7794 -53187.1573 308.4687 -88394.9367 -53002.2709 309.3625 -12046.4125 123.0929 454863.6035 24.6828 24.1710 SMD 1337800 -14.5897 -7.82388 -7.54579 0 0 -157.79 PRESSURE: 1337800 -11578.1 -106.701 443.439 -106.701 -11484.7 241.466 448.357 220.15 -14336.1 GPRESSURE: 1337800 379.877 -98.3941 280.887 -138.977 357.781 98.1267 235.743 84.4621 -2193.31 PRESSAVG: 1337800 706.404 -67.1204 118.251 -67.1204 738.296 70.2284 121.736 50.192 -1503.62 GPRESSAVG: 1337800 700.443 -75.3241 122.558 -70.1826 738.423 95.4766 119.02 39.2245 -1498.88 ENERGY: 1337800 6447.4436 12291.4313 4973.6370 251.0164 -113642.5854 1262.1498 1.3303 0.0000 35226.6135 -53188.9635 308.6337 -88415.5770 -53004.5386 308.7490 -12466.3015 -485.2178 454700.6060 -19.6399 -20.0037 SMD 1337900 -14.5154 -8.00557 -8.10062 0 -0 34.6084 PRESSURE: 1337900 -11685.4 24.758 -21.8134 24.758 -10823.5 624.841 -18.9499 619.11 -13596.7 GPRESSURE: 1337900 617.65 154.663 -90.8197 163.534 1037.61 327.822 77.4398 176.391 -1344.07 PRESSAVG: 1337900 788.033 -72.7319 7.58757 -72.7319 709.453 89.1082 10.9394 73.1784 -1527.3 GPRESSAVG: 1337900 798.599 -62.9142 -2.58641 -79.4434 708.855 74.3484 5.44034 78.676 -1525.36 ENERGY: 1337900 6506.5900 12359.5317 4978.4651 243.8891 -113616.9954 1208.7238 0.5247 0.0000 35083.7540 -53235.5171 307.3820 -88319.2711 -53054.7383 308.7979 -12035.1795 103.7308 454565.7560 -9.9390 -5.9687 SMD 1338000 -14.7169 -7.56141 -7.62218 0 0 -131.946 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1338000 -11484.4 -358.021 -390.896 -358.021 -10972.5 720.7 -384.677 715.564 -13280.8 GPRESSURE: 1338000 867.619 -64.933 -161.671 -1.86914 1000.54 461.454 -139.071 404.7 -1077.51 PRESSAVG: 1338000 766.535 -119.33 32.5649 -119.33 743.765 46.611 36.5465 42.4645 -1486.53 GPRESSAVG: 1338000 775.295 -116.206 30.3908 -115.036 747.096 47.6381 39.4504 35.7631 -1488.91 TIMING: 1338000 CPU: 1807.84, 0.022896/step Wall: 1807.84, 0.022896/step, 37.6575 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1338000 6444.3568 12279.5918 4969.4077 239.0002 -113560.1067 1212.9308 0.5982 0.0000 35301.9574 -53112.2638 309.2938 -88414.2211 -52923.0829 308.7658 -11912.5693 263.5479 455240.2839 7.9245 11.1618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1338000 WRITING COORDINATES TO DCD FILE AT STEP 1338000 WRITING COORDINATES TO RESTART FILE AT STEP 1338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1338000 FINISHED WRITING RESTART VELOCITIES SMD 1338100 -15.1578 -7.85163 -7.06581 0 0 -325.576 PRESSURE: 1338100 -11890.7 -213.029 -551.584 -213.029 -11900.8 48.3426 -540.957 41.3136 -13991.9 GPRESSURE: 1338100 471.03 9.23067 -226.769 -267.674 339.635 -37.4462 -227.424 -206.094 -1805.59 PRESSAVG: 1338100 779.64 -120.682 -70.445 -120.682 678.444 109.581 -61.7281 105.849 -1500.5 GPRESSAVG: 1338100 765.142 -126.925 -58.4363 -118.972 685.355 120.645 -62.411 103.571 -1496.91 ENERGY: 1338100 6354.3348 12311.3097 5003.3011 247.5312 -113414.7909 1130.7836 0.2634 0.0000 35280.9220 -53086.3450 309.1095 -88367.2671 -52896.8869 308.9029 -12594.4661 -331.6409 455629.7940 -14.1396 -15.4716 SMD 1338200 -15.4417 -8.17596 -7.66563 0 0 -117.549 PRESSURE: 1338200 -11428.5 164.122 -327.776 164.122 -10825.9 196.454 -323.274 188.169 -13433.6 GPRESSURE: 1338200 870.808 154.275 -170.729 140.36 1075.37 62.0669 -257.537 -37.8733 -1137.66 PRESSAVG: 1338200 806.197 -101.977 15.5597 -101.977 674.35 78.1559 24.9234 68.3795 -1455.35 GPRESSAVG: 1338200 810.237 -102.621 16.0359 -104.525 669.082 71.5211 12.8871 77.7441 -1454.08 ENERGY: 1338200 6333.2298 12271.2932 5019.2469 224.2248 -113715.4620 1423.5341 0.3314 0.0000 35350.3460 -53093.2558 309.7177 -88443.6019 -52900.5711 308.9714 -11896.0112 269.5060 456314.1541 8.3983 8.4113 SMD 1338300 -15.5992 -8.3681 -8.4883 0 -0 167.897 PRESSURE: 1338300 -11487.9 -176.25 -70.2511 -176.25 -11815.9 477.436 -61.9407 465.207 -13845.3 GPRESSURE: 1338300 651.36 -110.513 38.4835 -112.483 519.021 147.09 1.95021 291.58 -1662.15 PRESSAVG: 1338300 714.603 -5.78969 -40.6595 -5.78969 735.677 85.8144 -32.8421 73.9364 -1431.99 GPRESSAVG: 1338300 719.144 -9.56222 -45.5321 -12.8579 733.981 81.4375 -25.1436 81.0823 -1434.1 ENERGY: 1338300 6400.5986 12402.1585 5021.5473 251.2467 -113897.1864 1441.3617 0.8549 0.0000 35250.0936 -53129.3250 308.8394 -88379.4187 -52945.0554 310.5533 -12383.0253 -163.9241 456010.9678 6.0954 6.3415 SMD 1338400 -15.6526 -8.09884 -8.32034 0 -0 109.201 PRESSURE: 1338400 -11294.5 85.3882 17.8351 85.3882 -11092.3 179.386 24.9657 170.697 -13488.6 GPRESSURE: 1338400 1036.94 -5.10742 65.6533 46.0854 1277.93 117.381 41.786 -16.2078 -1164.11 PRESSAVG: 1338400 717.861 -79.2848 -47.1494 -79.2848 724.375 -5.67978 -40.7476 -14.0274 -1410.17 GPRESSAVG: 1338400 714.851 -80.3359 -55.433 -74.1898 728.556 -1.2333 -34.7629 -10.4298 -1415.51 ENERGY: 1338400 6373.4853 12349.2744 4985.6766 211.2269 -113775.5537 1501.7153 0.4115 0.0000 35173.5161 -53180.2477 308.1685 -88353.7638 -52996.6155 309.2704 -11958.4476 383.5854 455679.0593 10.6871 9.2999 SMD 1338500 -15.0931 -7.8392 -6.90362 0 0 -383.31 PRESSURE: 1338500 -11099.6 378.739 -62.3584 378.739 -11415.7 228.961 -45.7681 217.941 -13743.8 GPRESSURE: 1338500 1448.82 103.573 -153.483 144.474 998.494 169.359 -192.987 52.5344 -1387.08 PRESSAVG: 1338500 709.872 -33.522 -82.4137 -33.522 776.677 11.8684 -68.7747 1.37687 -1439.78 GPRESSAVG: 1338500 713.913 -29.9644 -69.8641 -30.2521 779.388 21.1956 -75.1914 -14.6993 -1441.48 ENERGY: 1338500 6330.9273 12369.0917 4991.6307 265.4782 -113787.2530 1547.0859 0.7478 0.0000 35044.6782 -53237.6132 307.0397 -88282.2915 -53048.6210 308.5884 -12086.3562 353.4123 455360.0890 15.5893 17.2728 SMD 1338600 -14.7038 -7.80724 -6.89931 0 0 -385.153 PRESSURE: 1338600 -11789.1 -71.8291 230.734 -71.8291 -11936.9 84.294 241.061 76.4609 -14193.4 GPRESSURE: 1338600 425.767 -130.208 165.992 -163.026 467.41 51.9649 25.6775 199.818 -1891.5 PRESSAVG: 1338600 735.398 -36.8307 -112.873 -36.8307 669.076 84.3485 -98.2934 75.1522 -1415.24 GPRESSAVG: 1338600 725.041 -28.4386 -114.687 -44.3117 661.878 72.0249 -102.984 87.1161 -1400.49 ENERGY: 1338600 6352.0315 12354.1302 4980.1162 259.1652 -113704.7958 1309.3146 0.3879 0.0000 35310.3953 -53139.2548 309.3677 -88449.6501 -52950.6155 308.5496 -12639.7873 -332.7745 456161.7224 -3.5873 -4.5253 SMD 1338700 -14.6873 -8.39591 -7.79602 0 0 -73.9899 PRESSURE: 1338700 -11247.6 68.1087 -208.119 68.1087 -11564.6 311.747 -203.923 314.738 -14060 GPRESSURE: 1338700 887.795 39.5404 -239.435 36.6194 667.297 267.703 -347.014 267.299 -1674.2 PRESSAVG: 1338700 823.018 -79.9613 -84.4659 -79.9613 682.7 105.765 -77.6139 103.964 -1432.67 GPRESSAVG: 1338700 818.274 -90.2946 -88.0755 -85.9585 686.401 101.265 -67.7239 97.8534 -1436.43 ENERGY: 1338700 6484.9406 12269.9820 4976.0490 265.0018 -113614.4513 1405.2557 0.6312 0.0000 35138.1623 -53074.4288 307.8587 -88212.5911 -52890.8040 309.4493 -12290.7474 -39.7028 455983.5381 24.3493 22.7490 SMD 1338800 -14.2814 -9.20931 -8.1619 0 -0 52.7693 PRESSURE: 1338800 -11900.3 -105.839 -275.63 -105.839 -11213.8 294.822 -272.705 287.828 -14296.9 GPRESSURE: 1338800 396.834 -39.9673 -152.771 -53.0357 813.252 -7.55974 -248.7 -8.39521 -2029.72 PRESSAVG: 1338800 702.987 83.4171 -115.106 83.4171 769.042 242.41 -112.876 243.686 -1421.66 GPRESSAVG: 1338800 708.206 83.504 -112.16 93.9195 769.691 244.046 -120.173 237.308 -1432.88 ENERGY: 1338800 6408.9843 12373.3476 4972.9199 258.0514 -113416.0898 1124.9257 0.3138 0.0000 35285.5653 -52991.9818 309.1502 -88277.5471 -52801.5167 309.6071 -12470.3056 -273.2113 455874.6138 16.7890 15.0072 SMD 1338900 -14.2527 -8.72472 -8.20141 0 -0 66.148 PRESSURE: 1338900 -10974.7 165.212 -202.822 165.212 -11122.5 -125.308 -199.837 -138.985 -13609.4 GPRESSURE: 1338900 1195.4 -76.8448 -122.06 70.2558 1080.84 -200.635 58.4549 -126.155 -1341.86 PRESSAVG: 1338900 784.09 43.7015 -65.0005 43.7015 753.767 7.91115 -62.7574 -1.58841 -1522.86 GPRESSAVG: 1338900 788.578 42.9493 -62.4151 53.5986 748.143 7.43326 -54.5365 2.83024 -1520.64 ENERGY: 1338900 6359.6395 12463.2244 4969.9114 254.9261 -113585.5839 1340.4735 0.5845 0.0000 35185.5803 -53011.2441 308.2742 -88196.8244 -52826.5399 309.6085 -11902.1765 311.4605 455250.9836 4.9989 5.3603 SMD 1339000 -15.1681 -8.18475 -7.76705 0 0 -85.0933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1339000 -11551.4 144.656 -213.673 144.656 -12204.9 196.805 -206.075 179.93 -13760 GPRESSURE: 1339000 391.668 -121.367 -40.3995 -115.935 261.648 0.864333 74.9868 162.65 -1690.32 PRESSAVG: 1339000 849.601 54.5139 -66.2843 54.5139 691.691 23.9381 -60.2504 8.69833 -1546.04 GPRESSAVG: 1339000 846.993 63.5013 -67.6251 35.2761 693.911 26.4786 -52.1964 12.4382 -1538.75 TIMING: 1339000 CPU: 1830.71, 0.0228725/step Wall: 1830.71, 0.0228725/step, 37.6125 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1339000 6354.6542 12226.8283 5012.9723 247.3897 -113622.7019 1242.3450 0.9870 0.0000 35608.7960 -52928.7294 311.9821 -88537.5253 -52736.7393 309.5122 -12505.4263 -345.6693 455850.8014 -1.5821 0.7188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1339000 WRITING COORDINATES TO DCD FILE AT STEP 1339000 WRITING COORDINATES TO RESTART FILE AT STEP 1339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1339000 FINISHED WRITING RESTART VELOCITIES SMD 1339100 -15.7772 -7.51624 -7.60804 0 0 -140.682 PRESSURE: 1339100 -11733.1 20.6301 -562.4 20.6301 -12262.8 63.3522 -553.773 43.3729 -13744.1 GPRESSURE: 1339100 796.107 54.6789 -322.308 129.025 529.042 -126.21 -380.23 74.6461 -1427.07 PRESSAVG: 1339100 754.402 -23.8251 -105.25 -23.8251 726.353 -69.1749 -97.4229 -86.4873 -1495.97 GPRESSAVG: 1339100 755.37 -30.3986 -107.799 -9.23347 725.694 -63.2514 -109.322 -91.0597 -1498 ENERGY: 1339100 6409.0536 12340.9988 5014.9665 254.4971 -113732.6718 1378.1956 1.5988 0.0000 35351.0734 -52982.2881 309.7241 -88333.3615 -52794.8893 310.2712 -12580.0184 -33.9729 456203.8261 -5.0711 -5.6442 SMD 1339200 -16.033 -7.82965 -7.85773 0 0 -54.288 PRESSURE: 1339200 -11767.1 -511.56 -279.452 -511.56 -11466 45.2537 -266.266 32.4996 -13396.2 GPRESSURE: 1339200 842.021 -136.657 -159.649 -329.28 957.724 -156.771 -381.702 -103.409 -1119.88 PRESSAVG: 1339200 753.031 -10.4718 -122.449 -10.4718 676.559 -28.4082 -110.883 -44.7082 -1457.98 GPRESSAVG: 1339200 750.686 -2.59404 -113.997 -12.3167 678.855 -38.4234 -115.336 -45.5307 -1463.66 ENERGY: 1339200 6355.5025 12253.5753 4992.4899 253.4870 -113867.2155 1628.5812 0.9898 0.0000 35435.5254 -52947.0645 310.4640 -88382.5899 -52761.5095 310.4702 -12209.7559 226.6220 455744.9327 -9.4648 -11.3722 LDB: ============= START OF LOAD BALANCING ============== 1842.86 LDB: ============== END OF LOAD BALANCING =============== 1842.86 SMD 1339300 -15.137 -7.66737 -7.03972 0 0 -338.808 PRESSURE: 1339300 -11342.6 -466.415 -110.842 -466.415 -11307.9 -0.408325 -101.214 -12.2826 -13679.9 GPRESSURE: 1339300 860.644 -160.821 7.34427 -122.591 946.068 2.80375 83.9135 -84.3913 -1291.72 PRESSAVG: 1339300 734.897 -34.4688 -66.1564 -34.4688 728.669 23.3752 -53.1639 12.846 -1442.2 GPRESSAVG: 1339300 727.681 -42.1479 -63.4841 -35.2128 727.632 27.5506 -51.9597 17.1337 -1439.72 ENERGY: 1339300 6346.4432 12314.5201 4969.1927 265.0555 -113566.5472 1383.3005 0.5468 0.0000 35271.7748 -53015.7137 309.0294 -88287.4885 -52822.4536 309.2566 -12110.1645 171.6638 455412.3535 7.1212 5.1973 LDB: ============= START OF LOAD BALANCING ============== 1845.16 LDB: TIME 1845.16 LOAD: AVG 1.50564 MAX 1.56074 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2248 LDB: TIME 1845.16 LOAD: AVG 1.50564 MAX 1.56074 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2248 LDB: ============== END OF LOAD BALANCING =============== 1845.16 SMD 1339400 -14.578 -8.00552 -7.15046 0 0 -300.683 PRESSURE: 1339400 -11823.4 -72.099 -502.765 -72.099 -11260.9 74.7618 -497.097 76.4563 -13620.7 GPRESSURE: 1339400 489.766 102.569 -260.086 53.9841 851.68 115.262 -228.249 -14.8574 -1361.6 PRESSAVG: 1339400 681.609 0.931624 -125.983 0.931624 824.952 -7.72169 -118.687 -14.1511 -1500.15 GPRESSAVG: 1339400 687.476 -10.6693 -134.998 -7.15708 820.805 2.12399 -111.164 -9.19177 -1505 ENERGY: 1339400 6329.8597 12280.4342 4991.5943 263.0879 -113704.6038 1372.1255 0.0778 0.0000 35413.6534 -53053.7711 310.2724 -88467.4244 -52869.8846 309.1916 -12235.0167 -6.7182 456169.3368 2.1364 1.0943 SMD 1339500 -14.5162 -7.88342 -8.20938 0 -0 66.8306 PRESSURE: 1339500 -11231 -179.337 -206.576 -179.337 -10995.8 163.808 -205.388 165.434 -13523.7 GPRESSURE: 1339500 644.318 12.6258 44.4968 -108.676 823.668 275.105 -19.3831 9.70985 -1505 PRESSAVG: 1339500 628.725 -64.5517 -123.464 -64.5517 772.258 -24.042 -117.602 -20.6778 -1459.03 GPRESSAVG: 1339500 626.314 -59.3269 -120.838 -67.286 775.661 -28.2767 -121.956 -32.9429 -1462.81 ENERGY: 1339500 6304.5074 12242.8688 5012.4708 253.6896 -113673.8443 1463.0188 0.1125 0.0000 35308.0060 -53089.1703 309.3468 -88397.1764 -52899.0226 309.6828 -11916.8218 -12.3374 456323.0888 -19.3501 -20.2789 SMD 1339600 -14.8761 -8.28256 -8.3137 0 -0 102.726 PRESSURE: 1339600 -10703 -96.3258 4.28254 -96.3258 -10861.4 -54.7617 9.86256 -61.5182 -12967 GPRESSURE: 1339600 1234.14 47.0452 113.528 68.9193 1113.91 -64.2275 149.901 -122.496 -906.083 PRESSAVG: 1339600 648.823 -102.836 -8.03363 -102.836 613.827 27.845 -5.28105 25.8184 -1303.87 GPRESSAVG: 1339600 649.934 -93.4905 -12.9164 -99.1187 620.942 23.4921 -6.72032 25.2886 -1298.16 ENERGY: 1339600 6352.2825 12230.3885 5011.5862 255.3273 -113782.4168 1641.4508 0.3925 0.0000 35225.6355 -53065.3535 308.6251 -88290.9890 -52879.8198 309.1788 -11510.5046 480.6539 455707.8515 -13.7399 -9.0934 SMD 1339700 -15.4225 -8.34489 -8.06033 0 -0 14.3569 PRESSURE: 1339700 -11216.8 202.966 -125.22 202.966 -11619.9 -473.706 -117.14 -481.323 -13290.7 GPRESSURE: 1339700 1067.12 115.252 11.4053 173.84 424.798 -312.809 79.5261 -293.83 -1247.51 PRESSAVG: 1339700 626.349 -129.323 -31.9348 -129.323 628.689 -23.7631 -23.3303 -30.5871 -1325.36 GPRESSAVG: 1339700 642.084 -136.324 -33.6841 -119.508 620.335 -16.8281 -20.6088 -19.5743 -1327.99 ENERGY: 1339700 6336.4961 12199.7893 5014.0626 267.9569 -113494.5649 1302.8335 0.4854 0.0000 35289.7866 -53083.1545 309.1872 -88372.9411 -52905.2331 309.5282 -12042.4729 81.4715 455755.9069 -23.4411 -21.8582 SMD 1339800 -15.3272 -7.58113 -7.58169 0 0 -152.266 PRESSURE: 1339800 -12120.7 26.8032 -146.21 26.8032 -12243.7 -66.6157 -143.034 -62.1897 -14080.7 GPRESSURE: 1339800 191.203 -18.8495 -112.706 254.322 304.408 40.4509 -164.794 71.3199 -1955.19 PRESSAVG: 1339800 776.38 -64.9884 5.88494 -64.9884 641.315 -96.272 12.7858 -95.4407 -1412.1 GPRESSAVG: 1339800 764.957 -59.2629 10.023 -76.7748 646.565 -108.105 8.73018 -94.7684 -1404.64 ENERGY: 1339800 6376.1047 12274.6792 5038.5487 241.6110 -113138.7314 925.2281 0.6541 0.0000 35199.6485 -53082.2570 308.3974 -88281.9055 -52891.4892 308.8000 -12815.0615 -486.5270 456803.1952 1.8663 2.2947 SMD 1339900 -15.4023 -8.03685 -7.69078 0 0 -114.717 PRESSURE: 1339900 -11887.7 -227.056 171.202 -227.056 -11293.3 -136.965 178.999 -136.411 -13917 GPRESSURE: 1339900 508.664 -110.378 -124.105 -86.0857 879.72 -35.2944 76.6831 -253.435 -1457.59 PRESSAVG: 1339900 728.846 -94.3205 77.6381 -94.3205 559.877 -119.28 82.4623 -116.502 -1296.66 GPRESSAVG: 1339900 731.099 -92.2016 80.1703 -78.4339 556.177 -110.719 80.122 -122.673 -1301.96 ENERGY: 1339900 6376.5680 12332.5015 4972.3877 261.6874 -113566.3694 1433.8793 0.5825 0.0000 35110.4533 -53078.3098 307.6160 -88188.7631 -52896.2106 309.3534 -12366.0070 -23.0683 454849.3771 -2.6448 -4.8945 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1340000 -15.2903 -8.76508 -7.9794 0 0 -14.8005 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1340000 -11243.5 -131.096 254.163 -131.096 -11239.7 93.7199 268.597 80.2377 -13109.3 GPRESSURE: 1340000 1145.48 -196.536 42.4292 37.6633 807.624 177.324 322.443 -115.094 -1031.55 PRESSAVG: 1340000 781.7 -72.3334 19.8947 -72.3334 549.838 3.84593 32.8323 -2.5768 -1281.84 GPRESSAVG: 1340000 783.014 -80.0508 17.2511 -76.0847 546.255 -1.12651 41.4878 -10.6212 -1280.5 TIMING: 1340000 CPU: 1853.5, 0.0227929/step Wall: 1853.5, 0.0227929/step, 37.4754 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340000 6360.4059 12221.0271 5026.5444 252.3336 -113438.2752 1255.5567 1.2629 0.0000 35188.4372 -53132.7076 308.2992 -88321.1447 -52949.9286 309.3211 -11864.1709 307.1835 455184.8670 16.5673 16.2572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1340000 WRITING COORDINATES TO DCD FILE AT STEP 1340000 WRITING COORDINATES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART VELOCITIES SMD 1340100 -14.9901 -8.1779 -8.0667 0 -0 15.181 PRESSURE: 1340100 -12239.4 -190.591 -163.763 -190.591 -11961.7 -490.23 -158.485 -501.873 -13239.7 GPRESSURE: 1340100 277.851 -113.617 -67.5234 -160.777 204.652 -219.129 -43.4352 -295.757 -1065.24 PRESSAVG: 1340100 661.655 -104.137 111.506 -104.137 583.581 -36.6587 121.336 -48.03 -1274.3 GPRESSAVG: 1340100 669.169 -101.865 111.646 -107.902 586.416 -41.0462 114.935 -32.1618 -1276.49 ENERGY: 1340100 6469.7823 12237.7333 5035.4860 236.7374 -113502.2811 1184.9730 0.9262 0.0000 35110.2944 -53226.3485 307.6146 -88336.6429 -53046.3482 309.3929 -12480.2817 -194.2470 455004.1192 -9.6875 -6.9687 SMD 1340200 -14.9073 -7.71394 -7.99057 0 0 -11.6138 PRESSURE: 1340200 -12024.9 -391.332 255.745 -391.332 -11348.8 -164.005 264.753 -166.864 -13555.1 GPRESSURE: 1340200 408.612 -85.9421 129.889 -165.904 1003.7 -56.9814 147.186 -207.745 -1121.55 PRESSAVG: 1340200 636.913 -119.497 21.3061 -119.497 648.981 -123.744 31.3409 -130.146 -1171.56 GPRESSAVG: 1340200 628.248 -114.2 17.3192 -119.386 642.439 -114.486 38.5573 -128.008 -1165.11 ENERGY: 1340200 6210.6786 12213.8979 4975.6639 280.2406 -113403.8174 1136.5054 0.7124 0.0000 35254.7177 -53331.4008 308.8799 -88586.1185 -53137.3022 308.1055 -12309.6116 96.9193 454757.2791 38.1122 35.1939 SMD 1340300 -15.3759 -7.8289 -7.76446 0 0 -90.5106 PRESSURE: 1340300 -11370.8 194.482 217.664 194.482 -11670.6 -491.008 225.698 -487.298 -13239.2 GPRESSURE: 1340300 961.179 248.747 151.466 242.182 596.754 -318.512 111.455 -354.955 -1089.93 PRESSAVG: 1340300 641.477 -66.6791 174.939 -66.6791 628.85 39.9967 182.073 40.1445 -1297.99 GPRESSAVG: 1340300 636.892 -66.6001 166.115 -67.9607 641.329 43.1963 184.562 37.2651 -1299.47 ENERGY: 1340300 6267.3435 12215.0758 4965.2363 260.7200 -113509.2518 1367.5582 2.0840 0.0000 35012.0756 -53419.1585 306.7540 -88431.2340 -53220.7133 308.1033 -12093.5298 156.0000 455657.8218 -9.2211 -7.0844 SMD 1340400 -15.3393 -7.83291 -7.69379 0 0 -115.409 PRESSURE: 1340400 -11797 -238.63 215.425 -238.63 -11581.9 26.2503 224.555 26.2925 -13249.1 GPRESSURE: 1340400 253.28 -160.312 131.346 -163.991 585.274 -14.632 -84.1648 122.644 -1441.27 PRESSAVG: 1340400 604.415 -41.9775 39.9512 -41.9775 649.064 2.23448 49.789 3.30329 -1301.75 GPRESSAVG: 1340400 613.831 -39.6586 46.614 -42.1799 640.026 1.25089 45.4142 -9.31867 -1311.49 ENERGY: 1340400 6299.4856 12143.5786 5007.8175 230.7306 -113404.6074 1163.0865 1.6145 0.0000 35154.7675 -53403.5268 308.0042 -88558.2943 -53217.1225 307.4489 -12209.3198 -200.9053 455724.1767 -16.0906 -19.2123 SMD 1340500 -15.3625 -7.92324 -7.83895 0 0 -65.3267 PRESSURE: 1340500 -10728.7 -256.322 680.658 -256.322 -11818.7 -209.722 689.657 -215.239 -13558.5 GPRESSURE: 1340500 1063.71 -151.563 578.496 -124.588 520.21 -118.601 375.349 -100.891 -1286.88 PRESSAVG: 1340500 809.496 -182.21 187.586 -182.21 523.908 -16.256 196.775 -19.6381 -1279.61 GPRESSAVG: 1340500 802.74 -195.539 200.502 -173.205 531.846 -18.1623 196.078 -12.7163 -1274.57 ENERGY: 1340500 6373.1913 12160.1120 5065.4912 257.1103 -113650.6787 1364.7590 2.6306 0.0000 34980.1696 -53447.2148 306.4745 -88427.3844 -53266.0176 307.9436 -12035.2871 99.0157 455077.3398 17.9304 20.0061 SMD 1340600 -15.1447 -8.13224 -7.8537 0 0 -60.5496 PRESSURE: 1340600 -11472.9 -245.788 132.443 -245.788 -12028.1 -88.4324 141.131 -103.91 -13463.4 GPRESSURE: 1340600 701.023 -172.836 -136.352 -164.75 300.71 -64.6936 -126.575 94.1913 -1578.37 PRESSAVG: 1340600 665.678 -88.9131 236.189 -88.9131 598.507 -103.188 242.729 -113.416 -1321.29 GPRESSAVG: 1340600 666.879 -81.6448 224.439 -89.9971 590.283 -103.973 239.554 -109.866 -1316.3 ENERGY: 1340600 6337.2124 12138.6165 4988.3867 246.8016 -113369.3713 1172.0308 1.3913 0.0000 35106.5653 -53378.3666 307.5819 -88484.9319 -53194.3771 307.7421 -12321.4852 -192.2140 454801.7190 -19.0335 -19.7132 SMD 1340700 -14.9433 -7.78794 -7.64282 0 0 -134.156 PRESSURE: 1340700 -11138.9 163.436 381.178 163.436 -11650.8 255.988 395.348 244.553 -12953.4 GPRESSURE: 1340700 1285.91 29.47 376.196 193.787 830.139 115.318 187.205 316.264 -974.629 PRESSAVG: 1340700 652.048 -91.6238 74.46 -91.6238 557.022 20.7158 83.6926 7.53646 -1320.25 GPRESSAVG: 1340700 654.139 -92.6807 81.4104 -101.892 565.815 18.5084 90.6948 14.682 -1326.92 ENERGY: 1340700 6305.5902 12179.6138 5028.2036 269.5914 -113493.3395 1237.4985 1.3915 0.0000 35246.3536 -53225.0969 308.8066 -88471.4505 -53037.4882 308.4275 -11914.3661 380.4723 454681.9571 -37.0602 -35.6555 SMD 1340800 -14.8304 -7.75858 -7.78075 0 0 -86.5892 PRESSURE: 1340800 -12339.2 -32.1516 -45.6507 -32.1516 -11288.5 -67.0928 -39.1931 -74.8397 -13518.2 GPRESSURE: 1340800 363.656 -77.1051 -181.704 -18.6148 818.75 59.3288 -39.808 46.4865 -1395.16 PRESSAVG: 1340800 749.016 -71.4533 116.426 -71.4533 606.48 48.4429 127.378 37.7619 -1302.5 GPRESSAVG: 1340800 746.021 -73.8173 126.216 -78.3819 611.213 50.1506 116.118 25.769 -1297.19 ENERGY: 1340800 6485.6550 12289.5804 4988.7489 250.7354 -112982.8531 755.3534 0.6936 0.0000 35087.3851 -53124.7013 307.4138 -88212.0864 -52949.2031 309.1653 -12381.9419 -70.9194 454367.4981 17.6662 20.0144 SMD 1340900 -15.107 -8.38724 -8.18051 0 -0 51.9386 PRESSURE: 1340900 -11510.9 -224.297 108.346 -224.297 -11786 22.1091 111.241 9.81028 -13503 GPRESSURE: 1340900 914.483 -159.968 207.123 -8.04455 676.768 -73.228 328.64 55.8534 -1218.05 PRESSAVG: 1340900 749.51 -108.739 80.6251 -108.739 597.726 26.2116 83.2813 13.7892 -1343.5 GPRESSAVG: 1340900 750.848 -108.84 65.5311 -95.9239 590.631 28.9339 98.4431 5.57106 -1341.8 ENERGY: 1340900 6379.9558 12198.6438 4940.7095 261.4300 -113346.4525 1299.1351 1.3179 0.0000 35071.2131 -53194.0473 307.2722 -88265.2604 -53007.8642 309.4943 -12266.6422 124.4014 453574.8541 1.2447 -0.1056 SMD 1341000 -15.297 -7.98836 -7.80051 0 0 -80.4179 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1341000 -11588.9 -86.4758 -80.5299 -86.4758 -11195.7 105.682 -80.0626 106.086 -13395.9 GPRESSURE: 1341000 950.426 -63.7615 3.11293 -32.1577 1192.52 90.7265 -129.145 282.639 -1042.91 PRESSAVG: 1341000 700.23 -16.4734 106.404 -16.4734 662.927 131.031 109.692 125.611 -1322.58 GPRESSAVG: 1341000 697.733 -2.47634 92.9082 -24.2182 664.06 121.937 110.179 134.902 -1328.06 TIMING: 1341000 CPU: 1876.43, 0.0229305/step Wall: 1876.43, 0.0229305/step, 37.6952 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1341000 6366.4980 12239.6758 4940.1992 257.3543 -113243.1133 1062.7374 0.3380 0.0000 35087.5928 -53288.7178 307.4157 -88376.3106 -53105.9049 308.7541 -12060.1468 366.6781 454567.0398 13.5269 11.2443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1341000 WRITING COORDINATES TO DCD FILE AT STEP 1341000 WRITING COORDINATES TO RESTART FILE AT STEP 1341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1341000 FINISHED WRITING RESTART VELOCITIES SMD 1341100 -15.2834 -7.89404 -7.57931 0 0 -157.608 PRESSURE: 1341100 -12176.1 279.622 -103.046 279.622 -12085 -389.339 -102.094 -394.159 -13881.3 GPRESSURE: 1341100 345.656 281.93 -184.459 38.5192 257.673 -206.077 -45.6815 -215.593 -1703.64 PRESSAVG: 1341100 587.13 -66.3451 33.8923 -66.3451 670.445 57.2724 35.4259 53.4717 -1337.92 GPRESSAVG: 1341100 587.871 -81.4052 41.4148 -68.0504 659.948 64.4065 24.9494 48.3195 -1338.07 ENERGY: 1341100 6445.4215 12258.6824 4984.2971 253.9945 -113219.2707 1007.1755 0.6453 0.0000 34989.7953 -53279.2593 306.5588 -88269.0546 -53090.7796 307.8838 -12714.1197 -366.7705 454628.8249 -26.7821 -30.0849 SMD 1341200 -15.1934 -8.0862 -7.97232 0 0 -21.4264 PRESSURE: 1341200 -11835.2 -74.6795 166.869 -74.6795 -11595.1 -164.045 181.513 -165.753 -13155.3 GPRESSURE: 1341200 837.225 62.1112 317.94 -173.92 788.846 -453.646 412.27 -312.508 -1292.54 PRESSAVG: 1341200 657.318 -113.446 81.1437 -113.446 731.468 72.1992 89.5425 68.6396 -1324.92 GPRESSAVG: 1341200 660.443 -108.118 86.3449 -106.515 734.217 62.0972 87.581 67.9286 -1326.98 ENERGY: 1341200 6473.0708 12151.6078 4981.3210 260.0213 -113390.7339 1184.3230 1.2083 0.0000 35022.8051 -53316.3764 306.8480 -88339.1815 -53134.4952 308.3840 -12195.2079 111.1780 454165.0251 21.2871 22.5609 SMD 1341300 -15.4173 -8.26195 -7.92483 0 0 -38.2723 PRESSURE: 1341300 -11201.9 -186.644 148.351 -186.644 -11169 -79.1421 165.689 -81.8071 -13539.7 GPRESSURE: 1341300 1061.94 41.183 101.226 -126.882 820.069 -184.714 59.6095 -148.616 -1490 PRESSAVG: 1341300 732.061 -139.268 148.011 -139.268 783.349 133.56 163.344 133.788 -1507.52 GPRESSAVG: 1341300 732.988 -133.205 149.255 -134.095 779.241 134.184 171.235 131.882 -1509.05 ENERGY: 1341300 6446.5340 12131.8335 4959.4349 238.5817 -113795.6957 1449.8496 1.5326 0.0000 35210.4880 -53357.4414 308.4924 -88567.9294 -53176.5062 308.0195 -11970.2217 130.6699 454458.8758 2.6316 1.0589 SMD 1341400 -15.653 -8.72466 -7.77509 0 0 -90.639 PRESSURE: 1341400 -11164.7 123.187 69.0176 123.187 -10817.4 188.223 85.3993 185.681 -13151.3 GPRESSURE: 1341400 1047.38 327.476 -20.8384 129.994 1164.99 172.937 38.0976 210.513 -697.167 PRESSAVG: 1341400 736.297 2.0951 97.1741 2.0951 806.231 42.2076 114.95 40.4482 -1486.7 GPRESSAVG: 1341400 728.004 -9.52173 93.2368 5.81656 808.265 46.6656 105.157 47.2209 -1482.78 ENERGY: 1341400 6423.6388 12082.1639 4924.9085 267.9276 -113896.2035 1754.9919 1.5450 0.0000 35128.7081 -53312.3197 307.7759 -88441.0278 -53131.5542 308.2504 -11711.1312 505.0688 454532.8114 18.6106 17.8291 SMD 1341500 -15.2367 -8.74824 -7.6463 0 0 -135.729 PRESSURE: 1341500 -11624.1 73.9139 290.134 73.9139 -11652.8 -123.367 304.41 -121.096 -13630.4 GPRESSURE: 1341500 523.498 122.254 210.862 5.44412 297.654 -125.883 66.6514 -52.8352 -1289.08 PRESSAVG: 1341500 659.969 -61.3475 129.878 -61.3475 690.534 73.2176 142.989 75.7773 -1454.22 GPRESSAVG: 1341500 664.505 -60.909 133.895 -70.0153 696.498 70.5044 148.852 87.8788 -1455.26 ENERGY: 1341500 6401.2864 12260.1508 4926.5435 256.1025 -113339.5256 1129.4331 1.2340 0.0000 35097.3979 -53267.3775 307.5016 -88364.7753 -53077.4302 308.6269 -12302.4154 -155.9763 455852.7372 -34.5725 -31.4206 SMD 1341600 -14.8444 -8.68834 -7.15122 0 0 -308.064 PRESSURE: 1341600 -11447.2 100.22 329.283 100.22 -11664.6 239.524 336.768 250.153 -14353.3 GPRESSURE: 1341600 543.903 13.9522 260.649 -78.4055 370.414 30.3371 109.83 -12.2915 -1844.24 PRESSAVG: 1341600 645.067 -13.027 153.458 -13.027 698.575 25.3793 162.012 31.4043 -1262.27 GPRESSAVG: 1341600 651.905 -7.32934 149.674 -15.1589 699.265 27.4943 157.599 16.5951 -1265.97 ENERGY: 1341600 6334.2996 12174.5735 4987.0818 258.3132 -113485.2286 1106.7644 0.6682 0.0000 35276.7428 -53346.7852 309.0729 -88623.5280 -53156.9548 308.1309 -12488.3887 -309.9747 456076.1710 27.1223 28.4003 SMD 1341700 -14.6292 -8.54615 -7.34753 0 0 -240.214 PRESSURE: 1341700 -10807.5 -120.922 16.5375 -120.922 -10951.4 282.267 22.4242 286.221 -13795.7 GPRESSURE: 1341700 1165.7 -83.3918 225.388 -143.671 896.048 127.362 113.835 157.051 -1323.7 PRESSAVG: 1341700 734.365 -22.0643 86.5079 -22.0643 717.976 95.46 92.5033 101.168 -1403.05 GPRESSAVG: 1341700 726.422 -22.2229 93.1769 -19.3472 703.665 94.5441 89.9682 113.375 -1398.91 ENERGY: 1341700 6348.1679 12196.8417 4940.8321 273.7417 -113790.2308 1500.5073 1.1647 0.0000 35222.0413 -53306.9341 308.5936 -88528.9755 -53111.9028 308.7902 -11851.5270 246.0181 455145.2121 16.4291 10.3924 SMD 1341800 -14.7665 -8.49338 -7.61377 0 0 -148.069 PRESSURE: 1341800 -10686.9 14.343 183.815 14.343 -11018 286.987 193.148 296.602 -13338.4 GPRESSURE: 1341800 1318.17 28.287 161.915 -50.954 972.159 242.501 196.963 128.351 -912.667 PRESSAVG: 1341800 735.577 9.49734 122.826 9.49734 729.353 32.7354 130.038 39.9831 -1520.62 GPRESSAVG: 1341800 736.456 11.2657 123.706 10.4491 736.263 38.6926 139.015 38.5137 -1518.14 ENERGY: 1341800 6373.9373 12192.9361 4979.1095 249.9004 -113827.5416 1617.5622 1.4826 0.0000 35135.5089 -53277.1045 307.8355 -88412.6134 -53094.2477 309.1111 -11681.1068 459.2190 454630.8800 -18.5635 -15.1395 SMD 1341900 -15.46 -8.19738 -7.84155 0 0 -69.2872 PRESSURE: 1341900 -11543.9 -314.32 226.235 -314.32 -10848.9 -263.802 232.929 -254.836 -14011.8 GPRESSURE: 1341900 710.335 -210.147 87.2989 -221.481 1166.87 -94.3532 62.8071 -162.361 -1596.33 PRESSAVG: 1341900 677.861 39.6294 83.959 39.6294 784.942 -4.51981 93.646 4.00842 -1465.94 GPRESSAVG: 1341900 686.172 39.8183 87.2924 39.3659 791.407 -2.76563 90.2638 7.27748 -1467.29 ENERGY: 1341900 6417.4380 12241.8006 4970.5424 226.2254 -113513.6072 1301.0234 0.9073 0.0000 34998.3181 -53357.3520 306.6335 -88355.6701 -53175.3074 307.6703 -12134.8791 93.6249 454881.9922 -1.0463 3.4309 SMD 1342000 -16.149 -7.68137 -8.43415 0 -0 136.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1342000 -12105.5 183.196 -138.325 183.196 -11779.1 -236.828 -133.314 -237.149 -14457.5 GPRESSURE: 1342000 383.921 222.077 110.011 124.861 554.002 -121.503 89.4365 -144.108 -1853.49 PRESSAVG: 1342000 621.883 52.3144 160.767 52.3144 812.663 -99.9821 167.415 -97.641 -1356.61 GPRESSAVG: 1342000 623.024 49.7769 156.34 43.2231 801.147 -105.661 169.527 -100.847 -1352.95 TIMING: 1342000 CPU: 1899.43, 0.0230023/step Wall: 1899.43, 0.0230023/step, 37.8069 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1342000 6420.3817 12329.0652 4962.3704 265.3453 -113596.4818 1108.2855 0.6951 0.0000 35143.6409 -53366.6978 307.9067 -88510.3387 -53180.4616 308.0937 -12780.7055 -305.1890 454793.6882 25.9777 23.7407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1342000 WRITING COORDINATES TO DCD FILE AT STEP 1342000 WRITING COORDINATES TO RESTART FILE AT STEP 1342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1342000 FINISHED WRITING RESTART VELOCITIES SMD 1342100 -15.9445 -7.99595 -8.29594 0 -0 87.8713 PRESSURE: 1342100 -11323.4 257.269 -34.2214 257.269 -11902.1 -140.768 -44.3919 -136.965 -13896.7 GPRESSURE: 1342100 587.928 314.867 225.418 112.802 617.409 -63.1975 -29.411 -42.006 -1506.67 PRESSAVG: 1342100 727.724 116.682 48.3583 116.682 632.26 -109 45.0401 -108.976 -1430.26 GPRESSAVG: 1342100 718.111 118.588 36.8073 121.898 644.783 -107.535 50.7201 -103.03 -1437.36 ENERGY: 1342100 6461.3453 12351.9567 4960.6406 266.1483 -113593.2768 1192.8358 0.7865 0.0000 35060.2555 -53299.3081 307.1762 -88359.5636 -53117.4893 308.4148 -12374.1009 -100.4433 454738.9952 -23.4245 -24.8206 SMD 1342200 -15.6858 -7.81578 -7.74457 0 0 -104.022 PRESSURE: 1342200 -11637.7 178.923 271.906 178.923 -11226.8 42.165 267.823 47.0607 -13678.2 GPRESSURE: 1342200 465.476 -1.14495 362.854 62.1981 835.321 108.517 253.686 74.3504 -1334.92 PRESSAVG: 1342200 724.496 76.2697 146.069 76.2697 762.459 -79.7406 139.501 -73.388 -1511 GPRESSAVG: 1342200 718.041 86.1129 157.272 85.4342 763.261 -79.265 141.796 -80.4054 -1508.41 ENERGY: 1342200 6403.3565 12269.2461 4933.0726 254.2089 -113511.3951 1085.8556 1.2718 0.0000 35215.6186 -53348.7649 308.5373 -88564.3835 -53160.3316 309.0212 -12180.8885 -11.3736 456036.3636 -8.0158 -9.0366 SMD 1342300 -15.3085 -7.88003 -7.50745 0 0 -186.742 PRESSURE: 1342300 -10938.1 132.722 298.434 132.722 -10935.1 174.404 294.09 181.745 -13513 GPRESSURE: 1342300 797.254 -29.3544 277.221 45.7601 1054.61 136.576 280.578 53.606 -1366.91 PRESSAVG: 1342300 612.498 39.4354 196.998 39.4354 860.738 48.3758 193.253 53.6204 -1363.58 GPRESSAVG: 1342300 619.8 32.0222 189.24 26.164 844.482 42.2058 192.257 57.422 -1357.78 ENERGY: 1342300 6379.3656 12307.8572 4935.6059 241.5197 -113335.9486 1129.1231 2.2713 0.0000 35046.3756 -53293.8303 307.0545 -88340.2058 -53106.1549 308.2693 -11795.4019 161.6522 455340.7776 36.5512 35.4991 SMD 1342400 -15.755 -8.24784 -7.59682 0 0 -156.043 PRESSURE: 1342400 -11152.9 462.867 -267.185 462.867 -11243.1 214.453 -273.155 219.274 -13342.6 GPRESSURE: 1342400 715.995 142.645 -215.962 201.42 1039.24 131.836 -189.123 55.1815 -1271.78 PRESSAVG: 1342400 750.642 103.343 52.0894 103.343 669.899 44.183 46.6035 50.7944 -1472.83 GPRESSAVG: 1342400 752.893 97.3513 60.1983 106.016 682.052 41.3934 34.9327 47.1974 -1479.09 ENERGY: 1342400 6392.7221 12279.5072 4916.1529 252.5843 -113332.7180 1058.3996 2.8476 0.0000 35251.3989 -53179.1054 308.8508 -88430.5043 -52990.8120 308.0494 -11912.8449 161.1537 454914.5184 -17.4292 -14.7136 SMD 1342500 -15.4499 -8.21812 -7.56636 0 0 -166.972 PRESSURE: 1342500 -11387 336.038 -245.095 336.038 -11546.5 304.635 -253.181 310.193 -13649.8 GPRESSURE: 1342500 585.493 103.641 -57.4257 156.297 673.521 184.113 -174.233 302.985 -1467.21 PRESSAVG: 1342500 725.534 -34.8694 60.3043 -34.8694 744.785 13.4732 53.8177 21.0965 -1349.79 GPRESSAVG: 1342500 732.706 -26.3262 50.4589 -30.3396 741.858 18.3527 66.5665 26.1948 -1353.72 ENERGY: 1342500 6328.8031 12162.9369 4977.9224 250.2432 -113243.5449 1013.7291 1.8503 0.0000 35311.8129 -53196.2471 309.3801 -88508.0600 -53007.6816 309.0040 -12194.4036 -69.3996 455104.5953 40.1761 40.2830 SMD 1342600 -14.8809 -8.19519 -7.85184 0 0 -68.1435 PRESSURE: 1342600 -11077.5 21.7729 239.176 21.7729 -11769.3 428.4 241.458 418.984 -14172.6 GPRESSURE: 1342600 931.052 -121.445 316.512 25.7312 638.438 167.926 262.655 323.647 -1577.43 PRESSAVG: 1342600 826.495 14.1953 71.1558 14.1953 618.224 96.1058 65.2677 94.1196 -1440.44 GPRESSAVG: 1342600 817.264 16.3009 79.9178 11.3089 619.311 102.213 58.2858 89.6445 -1433.85 ENERGY: 1342600 6429.0948 12208.6218 5028.1419 271.3438 -113325.0632 1081.0173 0.9366 0.0000 35141.4752 -53164.4316 307.8878 -88305.9069 -52982.9126 309.4634 -12339.8115 -2.6484 455033.0587 1.4247 0.9070 SMD 1342700 -14.4207 -8.37653 -7.50533 0 0 -188.869 PRESSURE: 1342700 -11203.8 -282.994 -7.50013 -282.994 -11770.9 -223.717 3.67704 -233.049 -13904.6 GPRESSURE: 1342700 935.88 -343.582 154.586 -301.308 775.365 -264.987 188.14 -116.595 -1473.46 PRESSAVG: 1342700 704.581 -101.855 127.658 -101.855 653.007 -61.6902 135.133 -70.774 -1407.64 GPRESSAVG: 1342700 709.402 -111.246 123.594 -100.792 655.281 -64.9822 139.068 -76.2398 -1406.55 ENERGY: 1342700 6503.5444 12124.1449 5000.6269 262.6383 -113353.8043 994.5549 1.3944 0.0000 35260.7774 -53206.1231 308.9330 -88466.9004 -53022.7392 309.3541 -12293.0711 79.2619 455424.8513 -16.6851 -13.9555 SMD 1342800 -14.1843 -8.6078 -7.57089 0 0 -166.442 PRESSURE: 1342800 -11500 32.0638 -192.514 32.0638 -11933.1 -284.471 -184.52 -287.855 -14386.4 GPRESSURE: 1342800 544.306 136.034 -48.245 36.4498 201.193 -245.378 -245.086 -274.986 -2067.26 PRESSAVG: 1342800 771.946 -61.0122 40.7311 -61.0122 668.559 -140.984 49.565 -151.271 -1481.73 GPRESSAVG: 1342800 765.607 -48.5129 43.0002 -67.5459 663.236 -144.109 39.4997 -140.856 -1484.88 ENERGY: 1342800 6496.5637 12348.2619 4954.1869 249.1753 -113246.0931 983.2009 1.6904 0.0000 35108.1222 -53104.8918 307.5955 -88213.0141 -52917.6454 309.1122 -12606.4951 -440.5857 456230.2563 -13.7417 -18.6791 SMD 1342900 -14.4531 -9.3929 -7.54609 0 0 -175.404 PRESSURE: 1342900 -11566.8 -482.451 123.141 -482.451 -11757.9 -0.899427 127.933 -6.48675 -14609.4 GPRESSURE: 1342900 769.826 -229.824 43.8363 -191.069 415.037 19.5629 -60.1681 97.7525 -2044.55 PRESSAVG: 1342900 710.134 -85.5278 42.5744 -85.5278 647.499 50.6964 47.1105 47.3674 -1336.16 GPRESSAVG: 1342900 711.842 -97.0997 43.7949 -80.3742 655.765 58.0045 48.1277 45.2741 -1340.09 ENERGY: 1342900 6471.1398 12240.0299 5014.7973 236.2603 -113428.7804 1179.0551 0.7263 0.0000 35187.4036 -53099.3682 308.2901 -88286.7717 -52919.1173 309.1520 -12644.6981 -286.5623 455383.1258 7.1580 9.1723 SMD 1343000 -14.9587 -9.3796 -7.81425 0 0 -82.5942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1343000 -12170.6 43.0811 -54.9571 43.0811 -11257 308.916 -50.2264 311.508 -13479.4 GPRESSURE: 1343000 467.768 118.914 17.5631 55.9585 938.289 220.663 32.1798 88.3096 -1214.85 PRESSAVG: 1343000 743.007 -190.343 40.2137 -190.343 776.861 -54.8904 42.7153 -53.229 -1423.64 GPRESSAVG: 1343000 747.817 -191.963 33.1115 -195.209 774.846 -59.0297 49.512 -53.5269 -1421.53 TIMING: 1343000 CPU: 1922.38, 0.0229438/step Wall: 1922.38, 0.0229438/step, 37.7043 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1343000 6405.5131 12240.4835 5038.8730 239.8514 -113673.1415 1196.4891 0.5952 0.0000 35342.6198 -53208.7164 309.6501 -88551.3362 -53019.8137 309.4592 -12302.3524 63.7354 454807.4677 32.0748 33.7095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1343000 WRITING COORDINATES TO DCD FILE AT STEP 1343000 WRITING COORDINATES TO RESTART FILE AT STEP 1343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1343000 FINISHED WRITING RESTART VELOCITIES SMD 1343100 -14.6384 -9.50158 -7.85415 0 0 -69.0801 PRESSURE: 1343100 -11406.4 -97.1358 17.5252 -97.1358 -11221.2 -230.291 22.2734 -236.527 -13669.9 GPRESSURE: 1343100 707.775 -155.864 -123.355 -251.197 776.413 8.68916 14.8762 -62.6938 -1527.29 PRESSAVG: 1343100 644.917 -84.6747 19.1879 -84.6747 705.611 83.8753 25.0686 81.8929 -1388.74 GPRESSAVG: 1343100 638.001 -78.7701 22.2609 -79.4961 710.024 88.7448 29.3318 74.0765 -1397.02 ENERGY: 1343100 6398.4263 12194.5267 4978.6886 246.7595 -113696.2973 1369.2180 0.5227 0.0000 35212.3549 -53295.8007 308.5088 -88508.1555 -53106.9663 309.2514 -12099.1957 -14.3690 454750.7823 -12.7360 -16.3332 SMD 1343200 -14.5429 -9.05251 -7.88236 0 0 -59.6255 PRESSURE: 1343200 -11843.1 411.468 201.605 411.468 -11250.5 -267.925 203.413 -281.536 -13160.9 GPRESSURE: 1343200 272.936 127.613 17.9346 256.615 823.891 -258.446 97.7685 -320.529 -1409.39 PRESSAVG: 1343200 650.814 -29.8626 126.739 -29.8626 739.459 -130.004 129.118 -137.148 -1305.06 GPRESSAVG: 1343200 652.775 -33.2102 124.374 -34.7506 733.592 -136.807 133.118 -129.885 -1303.87 ENERGY: 1343200 6363.3531 12337.6759 4996.1889 242.8212 -113155.0431 937.4156 1.6363 0.0000 34910.1967 -53365.7555 305.8614 -88275.9521 -53186.7833 308.3991 -12084.8409 -104.1867 454968.7033 28.4039 27.4991 LDB: ============= START OF LOAD BALANCING ============== 1934.56 LDB: ============== END OF LOAD BALANCING =============== 1934.56 SMD 1343300 -14.7298 -8.39934 -7.15581 0 0 -312.372 PRESSURE: 1343300 -11621 -143.239 55.3919 -143.239 -11612.1 265.866 62.7944 250.15 -13400.1 GPRESSURE: 1343300 695.284 -353.712 -28.5893 0.122173 491.03 -16.045 -118.644 -17.5454 -1412.57 PRESSAVG: 1343300 691.341 -80.2431 152.374 -80.2431 748.808 49.7461 158.125 33.8006 -1453.86 GPRESSAVG: 1343300 697.533 -75.0976 162.771 -81.4418 752.698 49.0024 155.412 43.5167 -1446.85 ENERGY: 1343300 6355.4332 12215.7498 4994.8278 230.0981 -113236.4566 1079.4225 2.3757 0.0000 34974.8665 -53383.6830 306.4280 -88358.5495 -53197.2107 307.8745 -12211.0844 -75.4179 454893.6200 -4.5704 1.1275 LDB: ============= START OF LOAD BALANCING ============== 1936.87 LDB: TIME 1936.87 LOAD: AVG 1.50022 MAX 1.56584 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22133 LDB: TIME 1936.87 LOAD: AVG 1.50022 MAX 1.56584 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22133 LDB: ============== END OF LOAD BALANCING =============== 1936.87 SMD 1343400 -14.9937 -7.63751 -7.1161 0 0 -326.517 PRESSURE: 1343400 -11596.1 -312.839 179.985 -312.839 -11644.3 279.78 193.272 265.493 -13186.6 GPRESSURE: 1343400 505.918 -300.818 202.88 -49.1182 777.154 0.683883 57.8996 141.64 -1076.09 PRESSAVG: 1343400 644.93 -136.793 237.068 -136.793 684.701 90.1654 245.66 76.1004 -1342.38 GPRESSAVG: 1343400 645.069 -145.868 229.946 -127.563 684.159 89.6888 249.073 64.0466 -1340.35 ENERGY: 1343400 6366.1650 12271.2327 4965.8483 245.7785 -113589.0223 1131.3699 1.9025 0.0000 35320.6867 -53286.0387 309.4579 -88606.7254 -53105.1758 308.2517 -12142.3257 68.9935 454187.5787 -4.2483 -3.7079 SMD 1343500 -15.5645 -7.8353 -7.31939 0 0 -256.242 PRESSURE: 1343500 -11960.6 -201.278 122.985 -201.278 -12028.7 108.526 135.913 102.172 -14226.2 GPRESSURE: 1343500 213.025 -217.15 13.4764 -172.165 421.772 93.536 -39.4983 58.6388 -1825.35 PRESSAVG: 1343500 714.424 -89.9001 133.176 -89.9001 707.581 14.2608 146.106 4.52714 -1367.64 GPRESSAVG: 1343500 705.63 -95.3519 127.443 -89.2965 712.193 23.0934 143.141 1.05352 -1370.25 ENERGY: 1343500 6465.7307 12172.3930 4932.1027 253.5194 -113267.7975 1048.6072 1.2195 0.0000 35041.4354 -53352.7896 307.0113 -88394.2250 -53167.6083 309.1472 -12738.4937 -396.8507 455708.8183 18.1222 15.8591 SMD 1343600 -15.7611 -8.33912 -7.94259 0 0 -40.0942 PRESSURE: 1343600 -11462.3 -143.602 288.394 -143.602 -11093.4 89.4594 294.525 83.4807 -12940.5 GPRESSURE: 1343600 977.172 -49.6157 273.136 -68.7052 1142.55 16.3942 169.483 164.451 -655.526 PRESSAVG: 1343600 650.86 -128.411 53.6244 -128.411 633.375 -12.4033 62.363 -19.7558 -1256.41 GPRESSAVG: 1343600 656.947 -117.757 58.7526 -134.864 631.36 -12.8205 61.437 -9.83254 -1254.03 ENERGY: 1343600 6370.2909 12223.7416 4907.9765 234.7090 -113680.1400 1463.5455 1.0546 0.0000 35062.7027 -53416.1192 307.1976 -88478.8219 -53233.0718 308.0648 -11832.0854 488.0666 454011.8774 9.2759 11.4266 SMD 1343700 -15.5453 -8.17724 -7.90387 0 0 -53.8919 PRESSURE: 1343700 -11278.1 -75.6014 197.511 -75.6014 -11095.4 -395.717 203.207 -404.678 -13137.6 GPRESSURE: 1343700 878.436 -165.04 3.18781 -178.874 1353.32 -167.102 -11.0435 -39.1889 -926.435 PRESSAVG: 1343700 606.793 -151.351 175.205 -151.351 666.009 25.0899 179.258 16.1015 -1278.51 GPRESSAVG: 1343700 608.225 -151.489 175.258 -154.428 659.46 18.6073 174.81 18.0918 -1279.52 ENERGY: 1343700 6351.6163 12222.6614 4995.3122 241.6555 -113637.9373 1253.9559 0.5271 0.0000 35146.4941 -53425.7148 307.9317 -88572.2089 -53241.2765 308.2522 -11837.0329 435.1079 453724.8123 -1.9026 -3.9458 SMD 1343800 -15.004 -7.68768 -7.38296 0 0 -235.2 PRESSURE: 1343800 -10999.1 105.184 194.068 105.184 -11754.4 -285.882 206.326 -299.391 -13789.5 GPRESSURE: 1343800 1033.5 -149.95 -24.0687 -16.1129 577.396 -229.039 -7.54839 -250.408 -1658.72 PRESSAVG: 1343800 740.403 -110.375 -35.4895 -110.375 742.94 -45.3231 -28.502 -52.8997 -1403.19 GPRESSAVG: 1343800 731.814 -109.285 -38.6324 -103.187 746.289 -48.9855 -27.8522 -60.3594 -1409.34 ENERGY: 1343800 6289.6913 12250.5569 4885.9919 242.4521 -113455.9950 1267.3075 1.0913 0.0000 35123.3728 -53395.5312 307.7291 -88518.9040 -53206.7763 308.5899 -12181.0020 -15.9414 455841.9946 26.7168 22.9198 SMD 1343900 -15.1764 -8.00735 -7.46657 0 0 -206.501 PRESSURE: 1343900 -11492.7 -79.4007 288.849 -79.4007 -11488 -203.089 304.833 -206.942 -13681.2 GPRESSURE: 1343900 732.984 -263.434 83.9731 -34.8042 590.081 -64.1267 117.607 -66.542 -1633.79 PRESSAVG: 1343900 667.317 11.0438 91.3954 11.0438 644.725 -47.0181 105.952 -56.183 -1374.04 GPRESSAVG: 1343900 670.452 4.73737 92.0481 13.4897 637.424 -48.2281 98.9635 -55.5931 -1368.34 ENERGY: 1343900 6382.4990 12196.9397 4942.1852 256.7928 -113485.2309 1148.2383 1.4014 0.0000 35112.3444 -53444.8302 307.6325 -88557.1746 -53268.8675 307.8947 -12220.6309 -103.5767 455214.2043 -20.6652 -20.1547 SMD 1344000 -15.1496 -8.40724 -8.01596 0 0 -15.9932 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1344000 -11725.7 -274.356 128.736 -274.356 -11669.9 -433.071 137.572 -440.932 -13158.3 GPRESSURE: 1344000 491.028 -191.43 8.03547 31.2402 465.318 -325.332 115.875 -377.322 -1026.39 PRESSAVG: 1344000 596.405 -17.8845 95.1361 -17.8845 563.333 -117.903 107.966 -125.168 -1182.67 GPRESSAVG: 1344000 603.558 -11.8593 106.122 -17.9931 566.339 -108.151 112.91 -138.902 -1179.99 TIMING: 1344000 CPU: 1945.32, 0.0229399/step Wall: 1945.32, 0.0229399/step, 37.6914 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1344000 6296.4712 12369.2837 5007.9331 243.9935 -113504.4099 1097.9678 1.3136 0.0000 35110.7353 -53376.7117 307.6184 -88487.4470 -53195.8505 307.9557 -12184.6150 -23.3467 454969.4060 -7.6432 -3.3656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1344000 WRITING COORDINATES TO DCD FILE AT STEP 1344000 WRITING COORDINATES TO RESTART FILE AT STEP 1344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1344000 FINISHED WRITING RESTART VELOCITIES SMD 1344100 -15.4975 -8.29888 -7.75327 0 0 -107.598 PRESSURE: 1344100 -11527.9 -220.281 77.3491 -220.281 -11923.7 -265.79 87.6372 -278.977 -13154.1 GPRESSURE: 1344100 878.604 109.362 -32.3125 162.622 552.042 -199.075 -48.9538 -217.785 -960.703 PRESSAVG: 1344100 595.431 -138.021 20.6552 -138.021 535.613 -115.378 29.4074 -124.36 -1170.8 GPRESSAVG: 1344100 593.296 -134.339 20.184 -138.097 543.699 -117.431 38.8515 -107.178 -1165.11 ENERGY: 1344100 6348.8254 12237.6145 4963.3405 241.9325 -113828.8538 1359.8789 1.1188 0.0000 35224.8210 -53451.3222 308.6180 -88676.1432 -53267.1039 308.2851 -12201.9217 156.6477 453501.6058 -13.2504 -9.3708 SMD 1344200 -15.671 -7.91482 -7.4547 0 0 -211.669 PRESSURE: 1344200 -11737.9 26.1259 312.347 26.1259 -10964.6 -71.0714 323.916 -82.8072 -13304.6 GPRESSURE: 1344200 681.13 102.564 145.331 -0.836741 1244.38 -4.09886 43.5239 9.84478 -1161.96 PRESSAVG: 1344200 618.136 61.9371 31.0686 61.9371 617.212 -132.603 44.2586 -143.556 -1255.34 GPRESSAVG: 1344200 613.722 55.1767 18.546 62.468 618.073 -144.847 36.7433 -137.677 -1262.82 ENERGY: 1344200 6325.6240 12108.3731 5016.7920 233.9643 -113694.8351 1257.0388 1.7836 0.0000 35212.6120 -53538.6473 308.5110 -88751.2593 -53344.7859 308.5476 -12002.3718 254.5167 454251.9109 -6.6628 -10.3412 SMD 1344300 -15.3501 -8.30987 -7.9042 0 0 -55.8622 PRESSURE: 1344300 -12358.3 353.106 3.43868 353.106 -12164.2 -83.4369 13.3054 -90.8025 -13528.8 GPRESSURE: 1344300 81.1726 257.92 45.3884 231.132 200.834 79.1498 -11.9332 -50.6804 -1439.45 PRESSAVG: 1344300 546.659 -21.319 131.458 -21.319 756.206 -115.755 143.806 -126.266 -1186.38 GPRESSAVG: 1344300 543.247 -21.6945 135.464 -16.0807 755.654 -106.933 131.604 -139.973 -1186.31 ENERGY: 1344300 6391.5840 12176.3037 5001.7862 254.3523 -113307.1169 1013.7761 2.5961 0.0000 34915.9355 -53550.7830 305.9117 -88466.7186 -53366.6529 307.4882 -12683.7906 -385.8142 455384.5425 38.8296 37.5315 SMD 1344400 -15.6917 -8.6049 -7.89613 0 0 -59.0105 PRESSURE: 1344400 -11621.9 261.031 -52.0262 261.031 -11618.4 -470.622 -50.5612 -486.264 -12908.9 GPRESSURE: 1344400 609.157 64.4172 228.151 -32.5331 951.411 -236.024 89.1422 -233.143 -871.229 PRESSAVG: 1344400 435.333 31.5087 -77.5582 31.5087 658.375 -74.0543 -70.8947 -85.9052 -1076.63 GPRESSAVG: 1344400 441.101 28.3007 -78.3915 20.7494 650.939 -69.2214 -67.0907 -77.3741 -1070.01 ENERGY: 1344400 6366.9668 12194.1015 5011.4271 243.3874 -113658.3359 1364.4777 3.3772 0.0000 34949.9983 -53524.6000 306.2101 -88474.5982 -53343.7815 307.8554 -12049.7117 229.7797 454265.5096 5.6918 7.3445 SMD 1344500 -15.1973 -8.19027 -7.93178 0 0 -46.9753 PRESSURE: 1344500 -11711 111.671 -92.4587 111.671 -11365.3 -399.481 -82.5282 -413.575 -12602.3 GPRESSURE: 1344500 544.347 49.631 -48.8925 -130.941 1044.03 20.9813 51.3153 -212.093 -573.048 PRESSAVG: 1344500 506.474 93.459 -98.7541 93.459 594.569 -184.108 -93.4097 -202.345 -1140.45 GPRESSAVG: 1344500 503.824 97.363 -97.9744 89.1792 598.43 -194.34 -89.0819 -192.354 -1148.74 ENERGY: 1344500 6290.7782 12343.2492 4976.8460 232.8717 -113883.1890 1448.4790 2.2737 0.0000 35055.3779 -53533.3134 307.1334 -88588.6913 -53349.4812 307.5833 -11892.8528 338.4437 453502.8558 -13.1359 -15.4970 SMD 1344600 -15.1443 -8.08345 -7.38113 0 0 -238.616 PRESSURE: 1344600 -11992.7 164.613 30.1581 164.613 -12371 -468.317 40.1522 -483.525 -13622.2 GPRESSURE: 1344600 14.8467 143.909 132.367 157.85 -116.917 16.8785 219.238 -186.274 -1639.84 PRESSAVG: 1344600 455.478 85.9524 -41.2976 85.9524 656.046 -214.98 -30.0297 -229.209 -1177.46 GPRESSAVG: 1344600 455.948 81.9736 -40.109 78.4587 660.233 -202.345 -16.2667 -238.621 -1179.45 ENERGY: 1344600 6354.5117 12326.8330 4976.2876 241.7407 -113218.4351 1000.5612 2.7423 0.0000 34924.8113 -53390.9474 305.9895 -88315.7587 -53195.1489 307.8632 -12661.9588 -580.6370 455126.1716 -21.9779 -21.0900 SMD 1344700 -15.2497 -8.0576 -7.4817 0 0 -204.026 PRESSURE: 1344700 -11716.9 -53.6831 -242.598 -53.6831 -12230.8 -6.26135 -229.414 -16.9342 -13303.9 GPRESSURE: 1344700 603.629 -111.774 -185.527 -157.978 356.346 27.4492 -69.3582 96.0666 -956.784 PRESSAVG: 1344700 559.114 27.5428 -123.971 27.5428 653.582 -153.448 -110.98 -165.009 -1180.36 GPRESSAVG: 1344700 564.668 38.3389 -123.413 25.062 646.209 -167.236 -127.796 -177.124 -1177.69 ENERGY: 1344700 6354.6254 12379.2750 4971.5425 232.9870 -113594.1062 1215.8953 2.2627 0.0000 35004.2174 -53433.3009 306.6852 -88437.5182 -53244.8563 308.1167 -12417.1883 1.0634 454560.6871 10.7775 11.0635 SMD 1344800 -15.2078 -7.81079 -7.50011 0 0 -197.977 PRESSURE: 1344800 -12728.4 30.4179 -246.521 30.4179 -11841.1 -658.767 -230.873 -672.155 -13991 GPRESSURE: 1344800 -91.6764 -217.037 -130.572 -55.4957 449.99 -330.511 122.414 -260.06 -1662.91 PRESSAVG: 1344800 599.09 -32.4932 -88.2662 -32.4932 574.051 -227.86 -75.684 -241.157 -1147.29 GPRESSAVG: 1344800 601.164 -40.0671 -92.4188 -14.2246 569.714 -217.845 -75.4411 -226.352 -1149.66 ENERGY: 1344800 6468.9316 12216.1546 5023.4852 249.6166 -113330.6208 1047.3721 4.0089 0.0000 34941.6676 -53379.3843 306.1372 -88321.0519 -53198.0466 307.8843 -12853.5237 -434.8657 455739.9849 8.6168 7.0711 SMD 1344900 -15.0918 -8.07739 -7.56232 0 0 -176.714 PRESSURE: 1344900 -11782.1 -59.1782 24.2995 -59.1782 -11444.2 -225.737 40.3425 -236.969 -13186.2 GPRESSURE: 1344900 521.022 -129.649 -32.6359 -29.6311 712.376 -166.777 2.07523 -132.816 -1281.49 PRESSAVG: 1344900 569.083 -96.1441 7.31551 -96.1441 643.89 -45.967 22.2696 -58.9437 -1280.27 GPRESSAVG: 1344900 562.036 -95.2228 13.6317 -94.3979 638.891 -56.8824 11.5732 -50.9585 -1276.73 ENERGY: 1344900 6357.0029 12314.2489 5020.2386 238.2252 -113525.2809 1263.6552 2.1638 0.0000 34961.0729 -53368.6734 306.3072 -88329.7464 -53186.2254 307.8817 -12137.5151 -16.0318 455094.2514 -22.4322 -25.2682 SMD 1345000 -14.7468 -7.80972 -7.80747 0 0 -91.8977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1345000 -11237.2 -321.488 433.891 -321.488 -11611.7 -349.091 445.043 -348.635 -12989 GPRESSURE: 1345000 919.587 -18.7365 261.022 -61.2357 754.195 -217.568 267.381 -322.39 -1071.75 PRESSAVG: 1345000 686.55 -116.984 123.178 -116.984 607.154 -179.564 137.122 -185.796 -1221.91 GPRESSAVG: 1345000 686.293 -110.422 113.419 -117.58 614.165 -172.031 150.469 -204.71 -1229.04 TIMING: 1345000 CPU: 1968.19, 0.0228705/step Wall: 1968.19, 0.0228705/step, 37.5712 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1345000 6350.7158 12305.8940 5019.1426 238.7632 -113443.9916 1118.2382 2.2801 0.0000 35065.5728 -53343.3848 307.2227 -88408.9576 -53159.6467 307.7712 -11945.9564 200.6762 454521.6962 23.9302 23.8046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1345000 WRITING COORDINATES TO DCD FILE AT STEP 1345000 WRITING COORDINATES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART VELOCITIES SMD 1345100 -14.6517 -8.2187 -7.44724 0 0 -217.385 PRESSURE: 1345100 -11470.2 -296.401 104.07 -296.401 -11441 -86.3067 120.767 -89.6816 -13375.6 GPRESSURE: 1345100 352.466 -97.6387 178.375 -136.123 860.112 -31.4433 93.6331 154.623 -1531.09 PRESSAVG: 1345100 622.934 -149.136 -10.4504 -149.136 624.994 -33.0807 2.87795 -33.914 -1251.64 GPRESSAVG: 1345100 621.042 -153.971 -5.52795 -152.276 625.774 -31.8374 1.60517 -32.3076 -1250.62 ENERGY: 1345100 6299.3570 12478.6439 4962.6670 246.5605 -113337.2427 935.2298 1.5672 0.0000 35001.6759 -53411.5413 306.6629 -88413.2172 -53224.9679 308.4109 -12095.6104 -106.1695 455286.8196 -1.2376 -1.2676 SMD 1345200 -15.2648 -8.16749 -7.17968 0 0 -310.682 PRESSURE: 1345200 -10675.2 -257.296 -201.995 -257.296 -11481.7 10.2719 -186.657 -0.586546 -13369.5 GPRESSURE: 1345200 1369.15 -15.1952 -262.952 -293.438 973.412 235.358 -162.711 89.1626 -1302.69 PRESSAVG: 1345200 553.968 -45.3893 56.5165 -45.3893 757.395 -107.871 71.2138 -115.326 -1302.41 GPRESSAVG: 1345200 552.068 -52.8874 57.1204 -63.2565 760.652 -106.897 75.8714 -108.606 -1292.41 ENERGY: 1345200 6352.0708 12234.8500 5010.0496 250.7987 -113481.6283 1159.7350 1.5478 0.0000 35146.4563 -53326.1202 307.9314 -88472.5765 -53138.4416 307.9533 -11842.1156 346.6243 454818.0133 2.9857 6.7709 SMD 1345300 -15.5939 -8.6126 -7.61279 0 0 -160.569 PRESSURE: 1345300 -12626.5 79.8373 176.879 79.8373 -11868.1 -377.429 184.106 -384.705 -13447.3 GPRESSURE: 1345300 -164.913 -3.36664 14.5565 144.291 539.609 -55.1629 44.5358 -91.7435 -1694.81 PRESSAVG: 1345300 654.862 -149.749 39.688 -149.749 667.69 6.26135 49.0063 -3.49937 -1328.46 GPRESSAVG: 1345300 664.603 -144.912 42.0435 -134.581 663.288 0.692016 43.1617 -2.84404 -1333.11 ENERGY: 1345300 6407.5269 12395.9602 5019.6514 257.7888 -113459.0670 1098.5566 2.1212 0.0000 35021.3367 -53256.1252 306.8352 -88277.4619 -53073.1241 307.9961 -12647.3099 -440.0388 455257.3309 -1.9696 -1.7392 SMD 1345400 -15.8433 -7.97942 -7.97667 0 0 -34.5074 PRESSURE: 1345400 -11717.8 -27.9709 208.413 -27.9709 -11326.1 -199.66 210.66 -201.502 -13120.6 GPRESSURE: 1345400 548.785 34.2514 112.111 -338.141 767.826 -91.9001 -48.0108 -208.191 -1013.61 PRESSAVG: 1345400 593.009 -64.5937 123.935 -64.5937 750.357 21.01 128.567 16.4564 -1278.86 GPRESSAVG: 1345400 591.922 -59.5056 112.391 -67.349 752.409 28.2426 140.447 9.36246 -1287.09 ENERGY: 1345400 6429.1385 12311.7428 4974.7630 248.7743 -113905.7942 1464.0756 1.8273 0.0000 35127.2009 -53348.2717 307.7627 -88475.4726 -53168.9839 308.4489 -12054.8329 100.9997 454382.3272 21.5006 19.0817 SMD 1345500 -16.0364 -7.62244 -7.54711 0 0 -184.08 PRESSURE: 1345500 -11234.1 -192.743 -116.84 -192.743 -11909.7 221.735 -94.5472 213.365 -13049.6 GPRESSURE: 1345500 1019.64 -152.816 -139.303 -185.53 537.589 96.4023 128.564 245.361 -1037.33 PRESSAVG: 1345500 679.469 -35.4226 31.4109 -35.4226 699.131 -155.614 43.4723 -159.767 -1433.91 GPRESSAVG: 1345500 671.712 -46.883 47.1122 -28.7132 709.448 -156.594 29.7658 -155.839 -1427.76 ENERGY: 1345500 6409.9253 12217.4812 5000.4744 245.8045 -113712.6280 1419.2915 2.2690 0.0000 35182.6975 -53234.6845 308.2489 -88417.3820 -53048.1329 308.6784 -12064.4923 173.2972 455238.3523 -18.4373 -15.5340 SMD 1345600 -16.0245 -7.89156 -8.22418 0 -0 50.7837 PRESSURE: 1345600 -11684 -1.66151 49.8795 -1.66151 -11805.6 -175.453 59.0197 -190.096 -13736.4 GPRESSURE: 1345600 802.71 -91.9413 -25.3614 -48.1623 752.395 -77.6692 56.7837 0.145763 -1540.5 PRESSAVG: 1345600 681.881 -33.3332 28.0462 -33.3332 648.897 -190.075 46.0298 -197.966 -1406.68 GPRESSAVG: 1345600 693.085 -23.5243 14.4843 -45.6554 639.154 -192.588 68.9968 -188.617 -1398.92 ENERGY: 1345600 6453.9772 12223.4453 5023.6113 253.0318 -113845.7362 1493.1650 2.1389 0.0000 35196.8610 -53199.5056 308.3730 -88396.3666 -53019.7097 308.7224 -12408.6540 4.8672 455675.1433 -25.2999 -22.2286 SMD 1345700 -15.9872 -8.02966 -8.26127 0 -0 63.3189 PRESSURE: 1345700 -11723.3 373.206 195.706 373.206 -12207 -197.235 202.209 -208.627 -13849.8 GPRESSURE: 1345700 637.525 90.6991 94.9665 203.312 216.734 -65.8649 210.405 2.78433 -1907.34 PRESSAVG: 1345700 745.925 -52.6239 117.32 -52.6239 733.294 -135.184 123.28 -146.592 -1331.88 GPRESSAVG: 1345700 733.393 -67.206 132.565 -46.9076 732.806 -128.51 107.432 -158.185 -1335.25 ENERGY: 1345700 6401.4399 12160.2217 4958.6403 246.5059 -113641.2885 1313.5470 1.8487 0.0000 35306.8057 -53252.2794 309.3363 -88559.0851 -53069.9077 309.4439 -12593.4045 -351.0282 456602.7608 49.1142 43.6483 SMD 1345800 -16.3061 -8.06634 -7.55773 0 0 -181.433 PRESSURE: 1345800 -11584.8 427.336 515.455 427.336 -11564 352.602 530.18 340.434 -13166.6 GPRESSURE: 1345800 922.458 112.397 451.932 257.087 760.9 145.016 413.685 189.55 -1190.63 PRESSAVG: 1345800 670.308 -15.3278 102.597 -15.3278 615.436 -90.3266 112.378 -97.4411 -1250.27 GPRESSAVG: 1345800 671.72 -2.69316 104.662 -17.8383 607.823 -84.8109 105.479 -109.629 -1258.43 ENERGY: 1345800 6430.9634 12356.4309 4992.5297 251.2218 -113985.3687 1655.9775 1.9166 0.0000 35009.0831 -53287.2456 306.7278 -88296.3287 -53106.6196 308.8030 -12105.1079 164.2412 456011.1154 11.8259 7.0379 SMD 1345900 -16.2123 -8.2672 -7.70954 0 0 -129.043 PRESSURE: 1345900 -11422.7 173.191 63.5996 173.191 -11027.3 172.032 64.9535 163.134 -13602.6 GPRESSURE: 1345900 864.106 149.887 -148.029 17.2798 992.448 116.888 37.8576 90.6279 -1257.74 PRESSAVG: 1345900 750.057 21.4655 185.367 21.4655 615.138 38.0051 193.171 25.8735 -1322.06 GPRESSAVG: 1345900 753.111 23.7801 180.568 13.7026 624.238 27.4024 202.813 38.6537 -1315.48 ENERGY: 1345900 6405.4227 12248.9277 4958.9632 241.8075 -114005.9515 1642.6502 0.4343 0.0000 35295.6006 -53212.1454 309.2381 -88507.7459 -53027.1235 309.2685 -12017.5321 199.6054 455449.0748 14.3770 20.6236 SMD 1346000 -14.9783 -7.99693 -7.79911 0 0 -98.2758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1346000 -11688.3 -85.2655 378.038 -85.2655 -11890.2 59.4782 381.222 35.4325 -13090.2 GPRESSURE: 1346000 478.09 -9.5124 214.505 -107.949 308.809 -130.541 233.734 35.2855 -1152.7 PRESSAVG: 1346000 583.331 -4.95761 213.076 -4.95761 581.269 -103.037 215.133 -120.821 -1273.04 GPRESSAVG: 1346000 586.84 -0.45387 202.919 8.84399 577.6 -103.749 217.177 -115.369 -1281.49 TIMING: 1346000 CPU: 1991.19, 0.0230065/step Wall: 1991.19, 0.0230065/step, 37.7881 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1346000 6415.3656 12321.6697 5000.0441 243.9341 -113474.7741 1177.7776 1.4222 0.0000 35097.7047 -53216.8562 307.5043 -88314.5609 -53032.8207 309.3488 -12222.8846 -121.9347 456460.2793 -36.1452 -39.0179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1346000 WRITING COORDINATES TO DCD FILE AT STEP 1346000 WRITING COORDINATES TO RESTART FILE AT STEP 1346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1346000 FINISHED WRITING RESTART VELOCITIES SMD 1346100 -15.0862 -7.88631 -7.59606 0 0 -169.16 PRESSURE: 1346100 -12477.1 -581.686 286.457 -581.686 -11978.6 -348.599 296.374 -372.832 -13154.4 GPRESSURE: 1346100 135.324 -254.376 73.2644 -271.114 592.128 -163.732 270.046 -99.8875 -1128.5 PRESSAVG: 1346100 607.357 -49.5048 45.8723 -49.5048 577.749 6.37786 52.8883 -15.2887 -1169.09 GPRESSAVG: 1346100 602.243 -58.1009 51.5877 -54.3908 583.26 7.42968 48.6361 -15.1355 -1164.63 ENERGY: 1346100 6464.4794 12234.5715 5015.1012 226.8968 -113771.5620 1318.5698 2.3211 0.0000 35268.6063 -53241.0160 309.0016 -88509.6223 -53057.3282 309.2934 -12536.7227 -133.6840 455806.5031 5.3385 6.9589 SMD 1346200 -15.6325 -8.03011 -7.9135 0 0 -59.2312 PRESSURE: 1346200 -11425.7 -300.254 156.015 -300.254 -11556.7 -379.896 159.567 -399.043 -12715.8 GPRESSURE: 1346200 956.745 -25.2705 28.9878 42.3372 993.017 -244.189 -33.299 -237.593 -820.78 PRESSAVG: 1346200 583.479 -24.8423 120.882 -24.8423 580.186 -61.1971 128.665 -82.4075 -1145.66 GPRESSAVG: 1346200 574.877 -29.5683 123.888 -8.66539 584.132 -57.2054 113.438 -81.7825 -1149.43 ENERGY: 1346200 6365.4403 12274.4297 4989.6834 260.6249 -113962.3219 1515.8855 1.1701 0.0000 35388.8914 -53166.1966 310.0555 -88555.0880 -52984.9112 309.4709 -11899.3949 376.3272 454738.1623 6.0032 3.1942 SMD 1346300 -15.1994 -8.13453 -8.25089 0 -0 57.6288 PRESSURE: 1346300 -11240.9 -116.035 18.9608 -116.035 -11496.3 8.8484 18.5386 -4.35868 -12495.2 GPRESSURE: 1346300 1062.95 -29.3647 -17.8166 -9.57998 760.82 -65.6971 36.1667 11.2036 -640.05 PRESSAVG: 1346300 645.176 -54.7143 98.8831 -54.7143 636.668 -100.178 101.714 -116.87 -1260 GPRESSAVG: 1346300 653.169 -59.9751 99.9061 -61.8243 614.717 -103.357 114.448 -118.254 -1257.28 ENERGY: 1346300 6371.4246 12217.8849 4936.9674 228.4528 -113760.4052 1406.4635 0.6092 0.0000 35350.3988 -53248.2040 309.7182 -88598.6028 -53066.0520 310.1652 -11744.1180 394.5726 455357.9081 7.2828 3.5346 SMD 1346400 -15.4362 -8.02398 -7.98313 0 0 -35.7357 PRESSURE: 1346400 -11724.6 111.005 -68.7721 111.005 -11698.9 -8.30364 -69.0522 -30.1608 -13859 GPRESSURE: 1346400 215.533 32.3758 45.111 16.4894 359.118 65.3202 -4.05393 -139.619 -1685.96 PRESSAVG: 1346400 522.323 -43.7103 98.7918 -43.7103 693.414 87.1508 99.1661 71.2356 -1318.9 GPRESSAVG: 1346400 521.401 -41.7066 89.0929 -52.2803 702.823 86.3955 100.91 60.2566 -1311.1 ENERGY: 1346400 6446.5875 12234.4350 4947.7097 244.2440 -113493.3820 1110.4301 1.2685 0.0000 35189.0676 -53319.6395 308.3047 -88508.7071 -53131.1560 308.1043 -12427.5417 -370.4378 457033.8088 -34.3877 -28.9596 SMD 1346500 -15.4144 -7.57949 -7.5193 0 0 -197.218 PRESSURE: 1346500 -11882.7 -256.1 408.775 -256.1 -11782.2 -34.3008 420.347 -44.8905 -13269.1 GPRESSURE: 1346500 342.301 -191.981 292.479 -195.311 574.449 71.0795 277.172 -31.2826 -1256.42 PRESSAVG: 1346500 605.057 -36.6628 70.4903 -36.6628 752.939 73.7891 77.411 55.424 -1217.27 GPRESSAVG: 1346500 600.417 -25.8273 81.1999 -35.1133 757.865 65.6996 81.5544 59.0709 -1221.08 ENERGY: 1346500 6365.1492 12171.3881 4986.7847 258.0755 -113558.0418 1221.4009 0.6690 0.0000 35256.8452 -53297.7291 308.8986 -88554.5744 -53111.0824 308.9207 -12311.3184 -113.2240 456869.7648 46.9095 45.7343 SMD 1346600 -15.1017 -7.58549 -7.13971 0 0 -329.431 PRESSURE: 1346600 -11371.3 -106.462 261.317 -106.462 -11503.7 227.03 272.524 215.529 -13493.4 GPRESSURE: 1346600 686.804 -77.9513 233.111 99.3035 809.965 219.763 442.867 39.426 -1298.72 PRESSAVG: 1346600 504.293 6.26176 25.4128 6.26176 674.032 42.5366 39.1457 31.8214 -1200.41 GPRESSAVG: 1346600 508.92 0.17345 17.438 18.7711 671.911 59.1716 41.2469 33.4432 -1194.98 ENERGY: 1346600 6343.4142 12397.3614 4989.7737 254.0525 -113855.0221 1312.0296 1.5569 0.0000 35228.2184 -53328.6155 308.6477 -88556.8339 -53141.4804 309.4996 -12122.8052 66.0174 455261.4927 -7.3607 -4.7159 SMD 1346700 -15.1355 -7.86769 -7.60013 0 0 -169.829 PRESSURE: 1346700 -11237.2 -254.748 -277.168 -254.748 -12063.6 93.0794 -264.072 82.3292 -13331.4 GPRESSURE: 1346700 840.764 70.3466 -135.129 -157.165 663.221 32.2554 -138.579 -122.591 -1192.67 PRESSAVG: 1346700 679.734 -64.9846 112.05 -64.9846 698.956 -30.115 122.231 -41.7939 -1212.75 GPRESSAVG: 1346700 680.331 -53.462 119.916 -74.8352 703.226 -40.3205 110.135 -45.3498 -1213.72 ENERGY: 1346700 6390.9303 12170.7547 5059.3855 267.5346 -113447.9133 1027.3817 2.0103 0.0000 35259.7355 -53270.1808 308.9239 -88529.9163 -53076.4266 309.0366 -12210.7317 103.7727 455332.2353 55.3137 56.6130 SMD 1346800 -15.5208 -8.22303 -7.51219 0 0 -200.73 PRESSURE: 1346800 -12201.2 -2.07842 -17.1645 -2.07842 -12257.1 -237.159 -12.5326 -250.009 -13735 GPRESSURE: 1346800 161.523 -106.287 -87.1081 15.3158 360.995 -10.2432 -167.595 -207.896 -1445.28 PRESSAVG: 1346800 627.94 -35.6811 -14.3483 -35.6811 592.586 -48.8684 -4.90019 -59.1938 -1308.46 GPRESSAVG: 1346800 627.958 -46.4537 -10.6442 -29.8242 585.54 -44.0651 -9.73353 -62.0562 -1307.22 ENERGY: 1346800 6423.9493 12371.3199 5060.5650 241.1711 -113340.7547 929.7516 0.4748 0.0000 35046.8208 -53266.7022 307.0584 -88313.5230 -53084.3200 308.9180 -12731.0774 -307.5874 454851.5707 -29.3130 -31.2422 SMD 1346900 -15.7693 -8.03646 -7.1129 0 0 -339.786 PRESSURE: 1346900 -11494.1 131.521 239.856 131.521 -11291.6 -170.437 249.377 -175.593 -12631.3 GPRESSURE: 1346900 697.233 70.6809 217.225 77.289 1290.54 113.415 194.696 -132.463 -486.108 PRESSAVG: 1346900 528.096 4.8666 65.4223 4.8666 704.99 -75.9644 70.5849 -85.8087 -1264.86 GPRESSAVG: 1346900 532.461 5.23815 60.9511 7.14955 704.408 -84.7652 81.1939 -94.3176 -1276.1 ENERGY: 1346900 6334.9560 12270.2023 5050.0217 238.1065 -113705.9121 1232.5680 0.4351 0.0000 35337.4809 -53242.1417 309.6050 -88579.6225 -53055.5744 309.4306 -11805.6744 500.5537 453532.0822 -10.5904 -13.0764 SMD 1347000 -15.4873 -7.76165 -7.43937 0 0 -226.719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1347000 -11711.3 -352.244 -141.367 -352.244 -11450.3 75.4402 -133.215 63.032 -13803.8 GPRESSURE: 1347000 513.777 -174.788 -61.6296 -204.13 871.738 283.318 46.3804 -34.4094 -1571.77 PRESSAVG: 1347000 542.395 44.4474 54.8436 44.4474 699.119 -40.6966 65.6625 -49.6618 -1240.75 GPRESSAVG: 1347000 537.94 37.9593 58.2102 40.1573 701.169 -34.0616 66.5795 -36.9315 -1232.49 TIMING: 1347000 CPU: 2014.08, 0.0228883/step Wall: 2014.08, 0.0228883/step, 37.5877 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1347000 6343.7577 12259.0369 4995.5381 255.2535 -113620.8384 1139.8140 0.9758 0.0000 35328.3508 -53298.1117 309.5250 -88626.4625 -53110.4091 309.3594 -12321.7640 -62.0855 453938.7406 0.2543 2.2049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1347000 WRITING COORDINATES TO DCD FILE AT STEP 1347000 WRITING COORDINATES TO RESTART FILE AT STEP 1347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1347000 FINISHED WRITING RESTART VELOCITIES SMD 1347100 -15.4296 -7.64019 -7.90827 0 0 -64.1751 PRESSURE: 1347100 -12059.5 -127.619 126.365 -127.619 -11425.3 -194.47 128.336 -208.198 -13556.7 GPRESSURE: 1347100 393.428 -39.001 -4.40028 127.847 747.622 -247.357 39.6285 -341.513 -1145.03 PRESSAVG: 1347100 430.629 -9.38349 -15.9328 -9.38349 737.586 -125.686 -12.3276 -137.024 -1233.27 GPRESSAVG: 1347100 435.411 5.91998 -28.5557 -28.3067 734.486 -121.233 -6.10717 -140.357 -1232.57 ENERGY: 1347100 6484.2717 12183.3128 4972.5225 250.7734 -113771.8631 1414.1963 0.8475 0.0000 35163.6104 -53302.3285 308.0817 -88465.9388 -53119.2344 307.9592 -12347.1935 -1.3276 454562.8771 -21.6849 -20.8903 SMD 1347200 -15.5385 -8.18162 -7.48953 0 0 -209.991 PRESSURE: 1347200 -11864.3 58.699 189.709 58.699 -11352.5 -33.5624 200.036 -42.1231 -13497.2 GPRESSURE: 1347200 805.709 -3.45421 -62.6698 103.705 1120.28 -44.7985 77.0834 -196.781 -1118.98 PRESSAVG: 1347200 528.799 -58.3915 38.3861 -58.3915 727.503 -136.168 46.1178 -146.526 -1214.25 GPRESSAVG: 1347200 525.079 -59.5952 48.2122 -36.8077 725.847 -140.15 32.9026 -150.53 -1219.2 ENERGY: 1347200 6403.8379 12305.7160 4991.9855 254.7918 -113383.4113 1032.2801 1.1152 0.0000 35142.6082 -53251.0767 307.8977 -88393.6850 -53063.6196 308.6389 -12237.9995 269.0053 453469.8253 14.0189 10.5766 LDB: ============= START OF LOAD BALANCING ============== 2026.31 LDB: ============== END OF LOAD BALANCING =============== 2026.31 SMD 1347300 -15.5249 -7.99555 -7.88357 0 0 -73.451 PRESSURE: 1347300 -12386.5 -117.343 410.568 -117.343 -11332.5 10.2899 418.554 1.97821 -13677.2 GPRESSURE: 1347300 283.108 -185.921 324.335 -56.5544 733.584 46.5951 231.183 71.8053 -1450.08 PRESSAVG: 1347300 569.573 -52.7826 36.9631 -52.7826 808.446 66.3116 45.578 55.7999 -1421.43 GPRESSAVG: 1347300 568.247 -56.85 29.7742 -58.0892 813.232 72.4488 48.3557 48.7713 -1421.31 ENERGY: 1347300 6465.8809 12255.9643 5034.2128 235.2676 -113606.4692 1059.1703 1.1023 0.0000 35324.6091 -53230.2620 309.4923 -88554.8711 -53052.0596 309.1627 -12465.3825 -144.4627 453591.8740 -14.4693 -13.2777 LDB: ============= START OF LOAD BALANCING ============== 2028.62 LDB: TIME 2028.62 LOAD: AVG 1.50376 MAX 1.57777 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22483 LDB: TIME 2028.62 LOAD: AVG 1.50376 MAX 1.57777 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22483 LDB: ============== END OF LOAD BALANCING =============== 2028.62 SMD 1347400 -15.1698 -7.59923 -7.76499 0 0 -114.993 PRESSURE: 1347400 -11591.6 93.6425 635.195 93.6425 -11165.9 -10.2382 644.819 -23.0555 -13620.1 GPRESSURE: 1347400 507.624 -20.7097 376.739 157.167 792.755 34.3806 296.918 173.769 -1505.65 PRESSAVG: 1347400 531.819 -9.03816 174.769 -9.03816 845.334 -71.9685 180.347 -84.6059 -1273.46 GPRESSAVG: 1347400 524.036 -13.5929 170.649 -5.98526 836.906 -81.9001 186.978 -69.367 -1264.19 ENERGY: 1347400 6489.7093 12273.3149 4975.6351 233.3206 -113318.1526 976.1880 1.7597 0.0000 35174.0460 -53194.1789 308.1731 -88368.2249 -53011.4909 309.1155 -12125.8781 -68.4234 454121.6320 34.5641 32.2496 SMD 1347500 -15.0957 -7.62527 -7.68712 0 0 -142.391 PRESSURE: 1347500 -11513.7 288.806 376.839 288.806 -11330.1 174.325 381.508 168.317 -13614 GPRESSURE: 1347500 835.585 174.481 9.6276 213.714 729.552 54.4949 73.0856 232.619 -1550.59 PRESSAVG: 1347500 583.768 19.7749 -14.457 19.7749 763.07 -57.5272 -9.12956 -67.1333 -1395.7 GPRESSAVG: 1347500 594.671 23.2657 -5.17682 14.9289 772.316 -49.4393 -11.9061 -72.9975 -1406.2 ENERGY: 1347500 6386.1868 12196.5065 5061.0059 244.3868 -113619.5167 1180.7392 1.4511 0.0000 35381.5310 -53167.7095 309.9910 -88549.2405 -52976.8368 309.0623 -12152.6127 4.8489 454603.0013 -16.2883 -13.0707 SMD 1347600 -15.0382 -7.62292 -8.02453 0 0 -25.5248 PRESSURE: 1347600 -12381.1 10.9192 231.544 10.9192 -11289.6 -342.506 238.238 -347.84 -13254.8 GPRESSURE: 1347600 146.093 -44.4473 32.9012 -61.3911 647.479 -301.178 125.418 -294.106 -1199.76 PRESSAVG: 1347600 527.896 20.0761 -34.902 20.0761 797.177 -43.094 -27.7105 -47.1351 -1414.82 GPRESSAVG: 1347600 523.868 17.6805 -40.1644 29.4826 802.557 -50.115 -27.5287 -39.6225 -1405.69 ENERGY: 1347600 6463.7741 12390.4096 5034.2917 264.3256 -113583.1913 1260.5002 0.8553 0.0000 34932.4074 -53236.6274 306.0560 -88169.0348 -53052.6571 308.9878 -12308.5035 -135.3948 454298.3987 -29.9170 -26.4204 SMD 1347700 -15.0762 -8.33539 -7.59554 0 0 -174.9 PRESSURE: 1347700 -11845.5 39.5321 386.541 39.5321 -11790.6 -77.3384 392.879 -87.4926 -13203.1 GPRESSURE: 1347700 726.996 -58.0581 308.651 -156.839 566.779 -22.7283 256.452 43.8776 -946.929 PRESSAVG: 1347700 485.531 7.39895 45.8968 7.39895 754.969 20.6463 51.5354 14.4054 -1147.31 GPRESSAVG: 1347700 479.085 15.407 60.9147 -6.63723 754.982 18.0601 47.0682 7.28604 -1153.33 ENERGY: 1347700 6376.1172 12296.3857 4985.0807 231.7385 -113513.6502 1159.5826 1.3677 0.0000 35194.1261 -53269.2518 308.3490 -88463.3778 -53083.9795 309.4130 -12279.7077 115.6152 454154.2859 31.0638 26.9137 SMD 1347800 -15.2052 -8.6662 -7.29055 0 0 -281.199 PRESSURE: 1347800 -11608.3 -76.918 12.9857 -76.918 -11568 -4.35033 17.603 -7.94466 -13282.4 GPRESSURE: 1347800 885.278 -91.1683 -110.149 -106.288 824.728 -105.288 -144.58 -11.7313 -986.859 PRESSAVG: 1347800 534.532 3.28964 98.1438 3.28964 662.148 -5.0303 101.824 -12.8029 -1257.73 GPRESSAVG: 1347800 539.902 2.00164 78.6799 3.12989 658.213 3.28017 103.181 -4.2079 -1262.78 ENERGY: 1347800 6336.9073 12294.8382 4972.2707 251.0245 -113711.4738 1349.9184 2.4255 0.0000 35125.6337 -53378.4556 307.7490 -88504.0892 -53187.6077 307.9916 -12152.8771 241.0495 453728.6220 -20.3501 -21.5533 SMD 1347900 -15.3324 -8.24194 -7.66446 0 0 -151.651 PRESSURE: 1347900 -11723.3 -19.4195 35.418 -19.4195 -12264.2 -76.0897 30.4163 -78.1917 -13072 GPRESSURE: 1347900 543.664 -154.089 -107.396 -157.723 436.718 -120.715 -35.6495 -38.6068 -1043.45 PRESSAVG: 1347900 658.622 -18.2848 0.258114 -18.2848 709.515 0.621652 -1.26828 -1.58206 -1388.08 GPRESSAVG: 1347900 660.88 -16.2154 4.25928 -6.07877 699.547 -5.34412 4.53799 -13.2367 -1389.64 ENERGY: 1347900 6363.8551 12258.0451 4966.2726 241.3531 -113569.5101 1260.9051 2.5755 0.0000 34941.2140 -53535.2895 306.1332 -88476.5035 -53344.4344 307.9372 -12353.1594 -21.0223 454710.5301 -6.6484 -9.7387 SMD 1348000 -15.012 -8.02007 -7.70622 0 0 -137.493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1348000 -11641.6 90.1992 293.24 90.1992 -12406 109.718 288.412 102.999 -13430.8 GPRESSURE: 1348000 490.93 98.1638 358.922 27.0988 159.931 -28.8069 153.604 -106.748 -1451.75 PRESSAVG: 1348000 632.486 13.8445 23.6685 13.8445 563.072 2.53769 17.0879 -2.22766 -1237.69 GPRESSAVG: 1348000 629.271 15.1802 29.7923 14.0536 572.116 8.88011 12.7188 6.60871 -1229.75 TIMING: 1348000 CPU: 2037.01, 0.0229254/step Wall: 2037.01, 0.0229254/step, 37.6422 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1348000 6429.3485 12222.0563 5015.2913 232.3073 -113877.5905 1282.4773 0.9369 0.0000 35218.8659 -53476.3070 308.5658 -88695.1729 -53287.4324 307.9426 -12492.8276 -266.9639 454092.2703 -14.0440 -9.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1348000 WRITING COORDINATES TO DCD FILE AT STEP 1348000 WRITING COORDINATES TO RESTART FILE AT STEP 1348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1348000 FINISHED WRITING RESTART VELOCITIES SMD 1348100 -14.8204 -7.83745 -7.784 0 0 -110.818 PRESSURE: 1348100 -12236.7 60.2397 -213.837 60.2397 -10960.6 80.0513 -214.527 69.7381 -13535.8 GPRESSURE: 1348100 212.052 181.159 -82.1497 117.546 1352.36 127.089 -53.6055 23.3094 -1351.5 PRESSAVG: 1348100 506.572 126.038 46.291 126.038 685.79 38.5244 43.7891 29.5897 -1214.57 GPRESSAVG: 1348100 512.413 124.575 47.8962 124.791 678.847 37.3113 42.2934 44.0724 -1207.38 ENERGY: 1348100 6428.1117 12279.3873 4978.0145 248.9699 -113767.8476 1182.5267 0.5960 0.0000 35115.6519 -53534.5894 307.6615 -88650.2413 -53351.0516 307.9667 -12244.3648 70.9717 453543.1605 -7.4036 -5.3747 SMD 1348200 -14.9103 -8.17324 -7.7932 0 0 -107.971 PRESSURE: 1348200 -11754.9 -50.8905 -355.999 -50.8905 -11829.7 -166.357 -352.403 -175.291 -13603.5 GPRESSURE: 1348200 775.146 120.782 -73.7163 -30.4821 494.499 75.4883 -58.8706 -139.971 -1454 PRESSAVG: 1348200 603.986 162.737 27.9159 162.737 698.126 88.8368 30.1384 76.5662 -1178.95 GPRESSAVG: 1348200 604.522 156.722 32.4669 150.613 689.784 84.591 40.502 66.3909 -1179.55 ENERGY: 1348200 6433.3026 12118.7743 5026.6795 244.9825 -113735.2664 1289.4291 0.5694 0.0000 35014.5972 -53606.9318 306.7761 -88621.5290 -53421.8398 308.3104 -12396.0339 -61.4508 453019.7710 41.0559 38.2517 SMD 1348300 -15.131 -7.94397 -7.77421 0 0 -114.916 PRESSURE: 1348300 -11735 -105.006 194.136 -105.006 -11916.5 -15.5134 195.133 -32.214 -13417.3 GPRESSURE: 1348300 785.046 -37.9214 115.007 29.1271 553.425 134.337 211.94 125.008 -1224.4 PRESSAVG: 1348300 599.634 31.1888 21.469 31.1888 717.808 76.3888 23.303 65.0366 -1379.15 GPRESSAVG: 1348300 596.407 30.3973 13.8962 42.2907 725.434 86.0437 29.1887 53.4579 -1394.54 ENERGY: 1348300 6360.5755 12172.2554 4985.7021 234.2341 -113863.8386 1351.4404 1.9931 0.0000 35103.1423 -53654.4955 307.5519 -88757.6378 -53465.7433 307.8515 -12356.2882 38.0245 453487.9340 -20.5690 -24.2312 SMD 1348400 -14.8934 -8.00174 -7.16809 0 0 -325.826 PRESSURE: 1348400 -11134 -109.973 -429.814 -109.973 -10810.8 21.287 -415.626 9.72232 -13369.9 GPRESSURE: 1348400 1291.16 -142.019 -221.147 -188.893 1193.86 169.112 -227.819 193.581 -1091.51 PRESSAVG: 1348400 613.463 -7.51674 20.0374 -7.51674 695.335 46.9242 29.1433 34.4429 -1359.75 GPRESSAVG: 1348400 613.064 -4.44656 24.2153 -2.97523 693.274 39.2328 14.7615 44.0595 -1351.89 ENERGY: 1348400 6287.8113 12092.6773 4973.1051 237.1347 -113768.5335 1349.9253 1.0813 0.0000 35310.6046 -53516.1940 309.3696 -88826.7986 -53323.3813 308.4115 -11771.5728 464.5034 454622.1198 -16.9845 -15.1848 SMD 1348500 -14.9469 -8.24206 -7.14299 0 0 -334.892 PRESSURE: 1348500 -11648.9 120.837 -447.388 120.837 -11466.2 -3.30624 -428.71 -28.276 -13290.8 GPRESSURE: 1348500 712.062 -4.96792 -238.224 -57.6525 558.996 11.1907 -166.301 77.2202 -1183.97 PRESSAVG: 1348500 639.577 -115.792 -54.7555 -115.792 640.662 37.5366 -37.4327 17.5023 -1259.78 GPRESSAVG: 1348500 642.488 -119.39 -62.3198 -114.974 636.003 35.3545 -33.4536 20.7785 -1261.54 ENERGY: 1348500 6418.2700 12259.1356 4996.1246 239.1593 -113861.6264 1237.0276 1.9119 0.0000 35181.8054 -53528.1919 308.2411 -88709.9974 -53333.3015 308.0684 -12135.3112 29.0280 454015.5236 6.8197 5.6509 SMD 1348600 -14.8811 -7.92846 -8.02109 0 0 -30.192 PRESSURE: 1348600 -11478 497.083 -59.7029 497.083 -11507.1 210.992 -42.8166 188.611 -13189.3 GPRESSURE: 1348600 930.223 256.328 -20.6811 398.053 918.619 75.1384 143.8 106.473 -1009.99 PRESSAVG: 1348600 676.27 61.1844 -78.2817 61.1844 599.057 42.6616 -61.5283 20.7152 -1312.77 GPRESSAVG: 1348600 675.779 65.9484 -80.5351 46.3623 615.654 53.7178 -57.0321 4.2897 -1313.78 ENERGY: 1348600 6506.5374 12206.7569 4941.0104 227.1992 -114056.2898 1533.1475 2.4415 0.0000 35156.7673 -53482.4295 308.0217 -88639.1968 -53304.5128 308.1331 -12058.1549 279.6165 454463.4255 -12.4795 -7.4494 SMD 1348700 -15.5296 -7.73072 -7.61501 0 0 -171.61 PRESSURE: 1348700 -12562.2 486.815 115.098 486.815 -12253.2 210.284 134.711 182.059 -13668.1 GPRESSURE: 1348700 18.0043 466.124 47.578 149.384 301.259 61.1297 209.281 44.591 -1806.74 PRESSAVG: 1348700 739.93 83.3511 -52.3912 83.3511 763.288 190.206 -35.3431 165.307 -1380.91 GPRESSAVG: 1348700 748.962 77.2337 -50.904 88.2971 754.23 180.785 -37.9807 174.101 -1374.68 ENERGY: 1348700 6387.7211 12280.6458 4949.5824 232.9538 -113712.3599 1299.7919 2.5858 0.0000 35207.7436 -53351.3355 308.4684 -88559.0791 -53169.3667 308.5953 -12827.8304 -495.8241 456014.4886 40.7695 42.8381 SMD 1348800 -15.6334 -7.80218 -7.65111 0 0 -159.417 PRESSURE: 1348800 -11549.1 245.811 -180.789 245.811 -11766.9 105.464 -167.532 80.9084 -12935 GPRESSURE: 1348800 973.157 177.061 -48.3903 214.361 673.656 79.8005 -57.8015 6.42605 -731.845 PRESSAVG: 1348800 760.242 96.9262 -76.6064 96.9262 488.866 76.0395 -61.0489 48.0143 -1302.45 GPRESSAVG: 1348800 747.426 111.878 -70.6308 105.291 491.064 75.8362 -65.6607 48.9263 -1302.94 ENERGY: 1348800 6447.3363 12211.8289 4941.1450 261.5100 -113955.0603 1641.4021 2.0228 0.0000 35216.0443 -53233.7709 308.5411 -88449.8152 -53050.1094 308.5626 -12083.6543 304.9894 454584.8332 -17.7818 -21.4833 SMD 1348900 -15.736 -7.68899 -7.9409 0 0 -59.0918 PRESSURE: 1348900 -11521.6 372.032 5.65776 372.032 -11944.7 127.347 21.3128 107.217 -13494.2 GPRESSURE: 1348900 796.807 307.228 174.643 490.924 412.475 278.318 29.1356 231.915 -1077.98 PRESSAVG: 1348900 642.633 205.923 -140.406 205.923 580.142 85.6316 -125.541 62.0812 -1286.03 GPRESSAVG: 1348900 645.335 198.483 -141.087 203.603 573.846 82.6035 -125.031 60.6612 -1288.08 ENERGY: 1348900 6444.4675 12121.2332 4984.2987 269.9475 -113550.8498 1432.3766 1.4877 0.0000 35006.9151 -53290.1237 306.7088 -88297.0388 -53106.9330 309.1474 -12320.2064 43.7680 455904.1762 -21.0846 -22.9675 SMD 1349000 -15.4426 -7.694 -7.56187 0 0 -191.113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1349000 -11894.5 -229.446 93.2256 -229.446 -11495.6 -183.947 103.261 -201.511 -13563.5 GPRESSURE: 1349000 318.69 -34.6857 202.822 -95.392 388.948 -62.8041 146.715 -27.2292 -1270.61 PRESSAVG: 1349000 632.94 86.4317 -47.0278 86.4317 681.418 -71.6823 -35.177 -89.9647 -1363.77 GPRESSAVG: 1349000 628.214 85.223 -48.703 84.7245 679.24 -62.7516 -32.1761 -84.8359 -1360.66 TIMING: 1349000 CPU: 2059.97, 0.0229593/step Wall: 2059.97, 0.0229593/step, 37.6915 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1349000 6388.7964 12116.7945 4979.9739 249.7611 -113365.7090 1151.1110 1.8476 0.0000 35109.1674 -53368.2572 307.6047 -88477.4246 -53181.4383 308.0489 -12317.8719 -187.6583 455839.5339 -16.4718 -17.7341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1349000 WRITING COORDINATES TO DCD FILE AT STEP 1349000 WRITING COORDINATES TO RESTART FILE AT STEP 1349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1349000 FINISHED WRITING RESTART VELOCITIES SMD 1349100 -14.8771 -8.08343 -7.4499 0 0 -230.357 PRESSURE: 1349100 -11149.4 -191.275 -232.732 -191.275 -11010.6 -76.9195 -230.096 -86.4621 -13220.7 GPRESSURE: 1349100 868.677 -3.6331 -32.5547 -10.8078 1033.75 -34.5057 -145.225 -92.4017 -845.581 PRESSAVG: 1349100 748.604 2.65133 -141.156 2.65133 639.247 -84.0744 -133.985 -99.6444 -1354.06 GPRESSAVG: 1349100 745.398 2.45784 -142.53 -3.75741 645.765 -89.5579 -133.326 -100.988 -1361.67 ENERGY: 1349100 6422.0309 12123.1344 4900.8062 246.6525 -113399.0140 1369.6068 1.5695 0.0000 35028.1584 -53307.0552 306.8949 -88335.2136 -53116.8739 307.4400 -11793.5775 352.2827 454774.9434 11.2633 9.8322 SMD 1349200 -15.062 -8.27887 -7.22541 0 0 -308.69 PRESSURE: 1349200 -11422.8 2.01684 -168.201 2.01684 -11181.8 39.1236 -162.501 22.6365 -14277.2 GPRESSURE: 1349200 630.256 52.2919 -22.0738 94.8953 692.028 -20.1801 -15.4997 226.772 -1680.09 PRESSAVG: 1349200 655.468 28.8228 1.23363 28.8228 672.586 -90.6776 5.85266 -101.053 -1410.4 GPRESSAVG: 1349200 662.418 29.3496 -0.0694947 30.4256 672.498 -87.5582 6.13119 -101.295 -1408.4 ENERGY: 1349200 6466.1572 12227.0873 4994.5970 253.6583 -113171.6150 957.4708 1.9311 0.0000 35049.5361 -53221.1771 307.0822 -88270.7132 -53038.6631 308.1787 -12293.9077 -119.2684 455719.3268 -27.4475 -24.4933 SMD 1349300 -15.3044 -7.96697 -7.52703 0 0 -204.257 PRESSURE: 1349300 -11335.3 -161.782 -111.526 -161.782 -11606.5 -484.595 -107.768 -498.467 -14063.4 GPRESSURE: 1349300 710.243 -39.1612 -130.946 -177.136 723.446 -403.686 -137.58 -147.99 -1855.5 PRESSAVG: 1349300 665.132 42.3561 -53.4982 42.3561 643.987 -60.4553 -50.5526 -76.4257 -1341.07 GPRESSAVG: 1349300 673.539 34.5873 -57.0439 49.1613 639.911 -53.9033 -44.0887 -74.3531 -1338.42 ENERGY: 1349300 6558.6119 12133.0202 5031.7680 261.7195 -113307.0121 1138.5226 2.2939 0.0000 35011.9806 -53169.0954 306.7532 -88181.0760 -52989.9412 308.4223 -12335.0958 -140.6047 456000.2234 -10.6496 -8.3230 SMD 1349400 -15.3702 -7.91907 -7.56482 0 0 -191.476 PRESSURE: 1349400 -11974.6 159.416 -18.102 159.416 -11857.5 -8.83045 -22.9534 -26.8578 -13878.2 GPRESSURE: 1349400 501.71 143.296 -156.713 58.7248 672.649 114.191 -214.472 -57.264 -1526.97 PRESSAVG: 1349400 716.087 -79.0259 69.4542 -79.0259 598.607 -110.763 69.0352 -129.197 -1365.98 GPRESSAVG: 1349400 709.961 -73.3269 67.0822 -78.3567 605.091 -115.574 59.7859 -134.204 -1361.37 ENERGY: 1349400 6440.8558 12240.9778 4939.2039 258.1795 -113166.7713 1104.4745 0.8739 0.0000 35112.0553 -53070.1506 307.6300 -88182.2059 -52886.0602 308.5006 -12570.0671 -117.5383 455481.4693 -17.0945 -15.4390 SMD 1349500 -15.5366 -7.92899 -7.70386 0 0 -143.521 PRESSURE: 1349500 -11292.3 83.19 -191.1 83.19 -11284 -175.824 -196.039 -194.526 -13014 GPRESSURE: 1349500 1124.24 -26.5098 -267.375 -45.3285 1085.39 58.1908 -117.07 126.551 -934.8 PRESSAVG: 1349500 619.873 -26.6734 -35.1095 -26.6734 670.55 -65.3641 -43.7651 -86.2212 -1319.8 GPRESSAVG: 1349500 613.247 -23.962 -25.0816 -30.1686 671.633 -73.7609 -46.0473 -79.2816 -1328.58 ENERGY: 1349500 6375.1826 12188.9714 4951.0054 242.8127 -113086.6155 1137.8195 1.0712 0.0000 35184.3157 -53005.4370 308.2631 -88189.7527 -52821.3180 308.8985 -11863.4083 424.9433 454765.6740 -9.7927 -14.5681 SMD 1349600 -15.3937 -7.43169 -7.62207 0 0 -172.285 PRESSURE: 1349600 -11576 -17.5777 158.174 -17.5777 -10932.3 -114.093 157.158 -134.103 -13283.9 GPRESSURE: 1349600 833.802 -193.986 180.945 -89.3609 1106.44 -6.22705 51.7141 106.359 -1185.53 PRESSAVG: 1349600 722.735 -7.50111 -74.9465 -7.50111 747.097 -113.792 -79.0363 -135.28 -1415.1 GPRESSAVG: 1349600 723.9 -6.69785 -73.0159 -14.2667 732.447 -103.825 -85.6681 -145.389 -1406.81 ENERGY: 1349600 6348.6715 12216.6958 4949.3554 260.0611 -113331.0842 1267.5151 1.3005 0.0000 35315.3555 -52972.1293 309.4112 -88287.4848 -52782.4771 309.4314 -11930.7245 251.5716 454821.2201 18.2435 16.5124 SMD 1349700 -15.2787 -8.03252 -6.9895 0 0 -392.383 PRESSURE: 1349700 -11402.8 189.019 100.21 189.019 -11888.8 -339.854 105.631 -366.05 -12846.9 GPRESSURE: 1349700 1012.41 245.683 119.826 130.177 557.877 -160.427 132.233 -197.851 -785.809 PRESSAVG: 1349700 744.338 -40.6259 103.311 -40.6259 599.412 -93.3555 105.498 -116.722 -1412.43 GPRESSAVG: 1349700 737.079 -35.6713 97.814 -41.2894 606.662 -88.1365 118.501 -109.727 -1411.39 ENERGY: 1349700 6376.1524 12352.7112 4920.6423 265.7835 -113647.8365 1286.4023 1.8066 0.0000 35432.4918 -53011.8465 310.4375 -88444.3383 -52821.9966 309.6574 -12046.1774 261.4919 455785.8493 -22.8937 -22.5487 SMD 1349800 -15.2057 -8.19815 -7.62419 0 0 -172.242 PRESSURE: 1349800 -11257.5 33.7269 -116.879 33.7269 -11258.2 -183.458 -112.306 -209.122 -13314.2 GPRESSURE: 1349800 914.392 16.9463 -12.3886 42.4106 776.786 -73.1871 -17.6291 -240.142 -1156.8 PRESSAVG: 1349800 749.569 -32.7259 30.5183 -32.7259 588.75 -64.0742 35.1428 -89.9427 -1312.05 GPRESSAVG: 1349800 753.584 -37.0371 27.0259 -23.3456 583.395 -70.0189 25.1776 -87.9247 -1314.74 ENERGY: 1349800 6408.4647 12322.6625 4963.4928 255.1183 -113540.2676 1399.0766 1.9534 0.0000 35093.7991 -53095.7002 307.4700 -88189.4993 -52908.7666 309.8990 -11943.3336 178.1245 454995.3011 8.7560 7.4133 SMD 1349900 -15.1791 -8.0624 -8.21824 0 -0 33.7819 PRESSURE: 1349900 -11880.6 -19.5024 236.199 -19.5024 -11628.1 -247.829 239.348 -268.722 -13878.2 GPRESSURE: 1349900 189.435 -30.0436 154.76 -47.4177 645.24 -41.7624 427.482 -282.073 -1767.87 PRESSAVG: 1349900 674.79 22.599 75.2556 22.599 603.81 -10.2523 77.8609 -32.6416 -1267.93 GPRESSAVG: 1349900 679.19 19.1058 76.7376 25.2416 612.442 0.524777 79.4332 -45.4769 -1275.26 ENERGY: 1349900 6440.1087 12136.4180 4902.3986 233.9189 -113260.7259 1123.6038 1.7146 0.0000 35227.6541 -53194.9092 308.6428 -88422.5633 -53006.8529 309.1527 -12462.2956 -311.0663 455658.0858 3.5580 5.4576 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1350000 -15.0598 -7.79004 -8.18817 0 -0 22.9855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1350000 -11252.6 -49.3202 150.91 -49.3202 -10982 -303.127 160.032 -327.933 -12882.2 GPRESSURE: 1350000 751.025 -64.7098 117.461 64.5717 1132.65 -291.224 107.072 -281.625 -1006.98 PRESSAVG: 1350000 565.336 38.7454 24.6352 38.7454 714.794 11.7328 30.1177 -12.0947 -1222.21 GPRESSAVG: 1350000 570.344 36.5164 13.7348 38.3862 716.036 -10.9976 38.4747 0.464766 -1213.95 TIMING: 1350000 CPU: 2083, 0.023036/step Wall: 2083, 0.023036/step, 37.8111 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350000 6391.1980 12210.8796 4936.0553 248.0781 -113593.9649 1435.2229 2.5080 0.0000 35123.9275 -53246.0956 307.7340 -88370.0231 -53066.9347 309.0531 -11705.5857 292.2310 454875.6616 19.3066 24.1416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350000 WRITING COORDINATES TO DCD FILE AT STEP 1350000 WRITING COORDINATES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART VELOCITIES SMD 1350100 -15.138 -8.09093 -7.74461 0 0 -131.449 PRESSURE: 1350100 -11229.1 -4.86562 374.018 -4.86562 -11103.3 -121.467 379.15 -145.652 -13125.3 GPRESSURE: 1350100 897.645 -31.5948 55.1329 60.1158 1135.73 -98.0602 32.6691 -62.1291 -1417.9 PRESSAVG: 1350100 697.77 -28.0992 6.65791 -28.0992 789.143 -124.532 15.2276 -149.312 -1412.88 GPRESSAVG: 1350100 703.185 -23.2277 15.0519 -28.0509 787.921 -117.824 3.40451 -149.349 -1417.08 ENERGY: 1350100 6327.8160 12202.4822 4947.1101 272.0401 -113476.8587 1223.1333 1.6182 0.0000 35191.9496 -53310.7092 308.3300 -88502.6587 -53121.6947 308.3177 -11819.2378 205.1570 455340.3403 24.6783 24.6740 SMD 1350200 -15.493 -8.61932 -7.5789 0 0 -189.364 PRESSURE: 1350200 -11552.2 166.869 97.0411 166.869 -12265.5 -423.617 98.9213 -434.774 -13735.1 GPRESSURE: 1350200 681.387 -79.9852 -96.4843 253.819 -42.6841 -318.337 -120.538 -134.802 -1736.43 PRESSAVG: 1350200 666.949 9.88612 91.9118 9.88612 644.433 -49.5624 95.3353 -65.5385 -1350.31 GPRESSAVG: 1350200 656.462 -4.20615 92.7809 12.7873 650.703 -48.9641 97.6598 -69.2322 -1345.88 ENERGY: 1350200 6373.1287 12143.0178 4934.6058 248.2865 -113431.0689 1038.4002 0.9089 0.0000 35332.7741 -53359.9468 309.5638 -88692.7208 -53172.6655 308.3150 -12517.6132 -365.9093 455520.4510 -12.9759 -12.9039 SMD 1350300 -15.073 -8.27002 -8.08698 0 0 -13.2095 PRESSURE: 1350300 -11499.4 -264.816 327.348 -264.816 -11623.1 -178.822 323.83 -187.473 -13057 GPRESSURE: 1350300 730.358 -359.474 304.695 -34.384 552.925 82.0902 167.701 -7.68443 -846.378 PRESSAVG: 1350300 684.046 1.1918 25.1568 1.1918 633.409 13.7143 25.6826 3.62838 -1375.68 GPRESSAVG: 1350300 687.694 6.06805 27.0906 -2.60845 622.054 16.8473 24.5412 8.98785 -1371.9 ENERGY: 1350300 6385.5466 12121.2912 4975.2630 235.3563 -113428.3174 1099.3138 0.3910 0.0000 35193.4455 -53417.7100 308.3431 -88611.1555 -53233.2884 308.3320 -12059.8159 145.6351 455088.6451 -19.4080 -20.7185 SMD 1350400 -14.5674 -8.11706 -7.45528 0 0 -233.005 PRESSURE: 1350400 -12165 -135.505 253.037 -135.505 -11620.1 65.0391 251.806 54.6375 -13341.5 GPRESSURE: 1350400 357.695 -56.3767 103.23 -32.082 574.829 273.023 191.094 283.436 -1485.62 PRESSAVG: 1350400 570.27 -36.8437 83.3326 -36.8437 739.767 -16.3956 81.4513 -27.5933 -1230.56 GPRESSAVG: 1350400 569.265 -22.7896 84.7108 -32.8157 745.88 -10.6063 87.8918 -30.0648 -1244.07 ENERGY: 1350400 6490.5677 12041.1719 4992.7654 259.8868 -113489.9622 1273.9869 1.6359 0.0000 35006.4257 -53423.5220 306.7045 -88429.9476 -53239.0760 308.4821 -12375.5361 -184.3658 455553.6766 26.4919 23.6909 SMD 1350500 -14.5934 -7.92385 -7.53022 0 0 -207.318 PRESSURE: 1350500 -11549.2 64.953 109.188 64.953 -11581.3 -158.479 107.91 -166.225 -13845.6 GPRESSURE: 1350500 705.255 -44.7505 77.1332 199.11 690.678 -34.5621 92.4228 -19.6598 -1491.06 PRESSAVG: 1350500 579.045 -39.1089 77.7072 -39.1089 782.209 23.0096 75.0202 14.1929 -1367.25 GPRESSAVG: 1350500 581.986 -45.844 77.4472 -44.4328 783.56 25.5924 74.75 8.85686 -1361.39 ENERGY: 1350500 6495.4369 12279.3519 4946.7974 238.5667 -113537.7339 1119.5931 0.9544 0.0000 35018.6397 -53438.3939 306.8115 -88457.0336 -53255.9129 307.7871 -12325.3528 -31.7081 455094.2645 -1.9975 1.3866 SMD 1350600 -15.1112 -8.03398 -7.71722 0 0 -142.703 PRESSURE: 1350600 -11764.3 499.377 -137.059 499.377 -11897.6 139.459 -138.628 139.506 -13533.5 GPRESSURE: 1350600 625.086 318.97 56.8336 208.614 730.588 230.143 58.2573 108.504 -1326.37 PRESSAVG: 1350600 700.136 -10.9858 31.6977 -10.9858 753.391 158.4 30.8335 154.453 -1340.49 GPRESSAVG: 1350600 695.746 -20.5631 49.4568 -10.2638 748.833 148.019 22.1596 147.105 -1331.41 ENERGY: 1350600 6387.2473 12362.2484 4975.1211 244.9723 -113541.6099 1272.8445 0.5614 0.0000 34870.8375 -53427.7773 305.5166 -88298.6148 -53240.8369 308.5023 -12398.4807 9.7677 454432.9445 37.6796 37.7235 SMD 1350700 -15.3238 -7.87338 -7.37497 0 0 -261.948 PRESSURE: 1350700 -11733.7 2.30156 127.511 2.30156 -11738.4 -257.918 122.756 -257.26 -12509.6 GPRESSURE: 1350700 843.666 28.8785 -84.0849 -37.2322 739.025 -150.138 110.215 -134.52 -671.795 PRESSAVG: 1350700 607.929 -12.9686 175.329 -12.9686 632.103 82.7324 169.857 79.8087 -1344.96 GPRESSAVG: 1350700 604.868 -8.10058 155.574 -18.0446 639.378 87.64 175.212 86.3973 -1351.29 ENERGY: 1350700 6255.5064 12256.7131 4969.5564 235.5717 -113519.7480 1332.0068 1.1023 0.0000 35118.8945 -53350.3967 307.6899 -88469.2911 -53168.2818 307.4332 -11993.8801 303.6319 454913.3942 -34.9750 -35.6820 SMD 1350800 -15.5789 -7.58479 -7.41828 0 0 -247.249 PRESSURE: 1350800 -11810.8 39.648 -241.367 39.648 -11833.3 75.1265 -239.692 72.1762 -13451.9 GPRESSURE: 1350800 667.924 -136.714 -154.141 -263.821 493.43 62.6368 -4.54764 273.949 -1304.58 PRESSAVG: 1350800 663.923 -26.3474 96.7791 -26.3474 659.719 -6.70358 94.5953 -5.66062 -1275.32 GPRESSAVG: 1350800 669.318 -24.203 101.519 -28.9047 651.753 -4.85273 88.513 -8.44291 -1276.99 ENERGY: 1350800 6371.9482 12257.7165 4990.1017 256.7376 -113528.6044 1217.9189 0.5745 0.0000 35213.7872 -53219.8200 308.5213 -88433.6071 -53034.8896 308.0249 -12365.3431 -47.7431 454932.5938 16.1067 14.6940 SMD 1350900 -15.3442 -7.99254 -7.6827 0 0 -155.737 PRESSURE: 1350900 -11992.1 201.535 203.109 201.535 -11882.9 -215.893 204.441 -230.941 -13083.3 GPRESSURE: 1350900 536.085 260.771 46.8228 165.658 583.033 -145.495 317.12 -158.161 -1062.13 PRESSAVG: 1350900 594.216 -13.077 134.666 -13.077 623.355 62.9368 138.226 52.1382 -1190.4 GPRESSAVG: 1350900 584.288 -29.0604 122.541 -8.98626 627.676 56.8956 158.333 57.0385 -1192.08 ENERGY: 1350900 6483.8413 12156.8885 4986.2242 243.1300 -113318.3107 1200.7211 1.3834 0.0000 35110.2221 -53135.9002 307.6139 -88246.1223 -52953.7736 308.7105 -12319.4413 18.9965 454897.1504 9.0571 6.6275 SMD 1351000 -14.7624 -7.65035 -7.78115 0 0 -121.884 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1351000 -12174.5 -130.35 -304.909 -130.35 -11591.7 -559.609 -306.357 -580.463 -13429.5 GPRESSURE: 1351000 138.505 -26.7319 -177.671 -120.18 1004.27 -195.005 -199.228 -253.769 -1326.04 PRESSAVG: 1351000 721.127 -7.12785 121.321 -7.12785 701.644 -48.5351 118.611 -67.7451 -1337.6 GPRESSAVG: 1351000 728.264 18.4712 134.241 -14.0499 697.72 -51.1001 105.899 -62.3272 -1334.66 TIMING: 1351000 CPU: 2105.92, 0.022919/step Wall: 2105.92, 0.022919/step, 37.6126 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1351000 6426.1710 12178.8815 4996.1177 243.9029 -113698.8089 1358.5935 1.3502 0.0000 35303.9272 -53189.8649 309.3111 -88493.7920 -53008.2037 309.0596 -12398.5746 -61.0898 454109.5858 28.3893 30.4412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1351000 WRITING COORDINATES TO DCD FILE AT STEP 1351000 WRITING COORDINATES TO RESTART FILE AT STEP 1351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1351000 FINISHED WRITING RESTART VELOCITIES SMD 1351100 -14.6941 -7.49253 -7.55511 0 0 -200.757 PRESSURE: 1351100 -11311.2 60.8332 196.484 60.8332 -11020.8 -462.994 202.524 -483.207 -13313.4 GPRESSURE: 1351100 1143.27 -24.654 83.6288 -32.6093 1149.2 -184.592 380.811 -152.217 -1026.07 PRESSAVG: 1351100 768.08 -7.52438 64.4276 -7.52438 617.948 -155.336 65.9445 -176.306 -1314.31 GPRESSAVG: 1351100 761.858 -22.7933 68.5004 -0.811739 615.809 -144.775 59.3611 -177.712 -1310.13 ENERGY: 1351100 6442.3423 12160.5105 4959.5136 262.0224 -113756.4174 1521.2357 0.9031 0.0000 35138.6459 -53271.2439 307.8630 -88409.8898 -53084.6252 308.6277 -11881.7720 422.1334 454087.2265 23.9065 22.5131 SMD 1351200 -15.1083 -7.47686 -7.6356 0 0 -173.143 PRESSURE: 1351200 -11212.6 403.26 -277.932 403.26 -11038 -437.781 -270.174 -456.063 -13331.9 GPRESSURE: 1351200 954.014 88.3292 -97.7643 67.0864 1011.67 -382.862 -149.61 -378.055 -1175.09 PRESSAVG: 1351200 699.811 48.9447 5.39503 48.9447 689.455 -64.4704 13.5983 -84.9116 -1333.31 GPRESSAVG: 1351200 708.629 40.7274 5.59018 44.0343 684.303 -62.6884 15.8196 -84.8935 -1342.09 ENERGY: 1351200 6472.1476 12184.0158 4922.0335 247.1824 -113878.9556 1430.8258 1.4801 0.0000 35381.0016 -53240.2689 309.9863 -88621.2704 -53053.1847 309.1681 -11860.8194 263.5310 454627.1631 18.6516 16.9488 LDB: ============= START OF LOAD BALANCING ============== 2118.17 LDB: ============== END OF LOAD BALANCING =============== 2118.17 SMD 1351300 -15.2576 -7.76199 -7.41591 0 0 -249.81 PRESSURE: 1351300 -12067 91.0674 172.278 91.0674 -11776.1 -243.056 183.444 -261.123 -13796 GPRESSURE: 1351300 378.085 -18.442 397.615 -119.942 506.042 -178.369 190.686 -232.42 -1544.94 PRESSAVG: 1351300 694.015 7.90821 61.7343 7.90821 701.368 -137.542 70.1718 -156.398 -1428.28 GPRESSAVG: 1351300 687.395 21.421 51.8291 5.07215 715.028 -142.055 77.5558 -163.729 -1418.14 ENERGY: 1351300 6393.6391 12228.9784 4974.8607 251.9167 -113648.0969 1331.4725 1.9618 0.0000 35352.5407 -53112.7271 309.7370 -88465.2677 -52922.3922 308.7562 -12546.3439 -220.2706 454985.2384 -10.9663 -5.2395 LDB: ============= START OF LOAD BALANCING ============== 2120.48 LDB: TIME 2120.48 LOAD: AVG 1.49977 MAX 1.57758 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2209 LDB: TIME 2120.48 LOAD: AVG 1.49977 MAX 1.57252 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2209 LDB: ============== END OF LOAD BALANCING =============== 2120.48 SMD 1351400 -15.3889 -7.79282 -7.72048 0 0 -144.349 PRESSURE: 1351400 -11149.3 54.8454 -121.964 54.8454 -11716.2 -338.653 -116.348 -362.549 -13447.3 GPRESSURE: 1351400 799.324 -29.9427 -176.203 -150.176 408.836 -239.196 -165.287 -153.468 -1373.66 PRESSAVG: 1351400 577.758 -59.561 -79.7916 -59.561 636.833 -111.906 -73.1733 -133.004 -1306.8 GPRESSAVG: 1351400 584.108 -57.6764 -74.7767 -55.7726 634.191 -109.689 -82.7197 -125.607 -1320.53 ENERGY: 1351400 6390.2785 12327.6234 4954.0992 239.3771 -113214.3073 1015.2821 3.4806 0.0000 35132.5156 -53151.6507 307.8093 -88284.1663 -52962.0285 308.6179 -12104.3055 -55.1680 455420.5530 -30.7367 -34.0753 SMD 1351500 -14.7531 -7.6892 -7.72608 0 0 -142.751 PRESSURE: 1351500 -10953.8 197.144 -13.3968 197.144 -11400.2 -329.025 -12.129 -344.158 -12829 GPRESSURE: 1351500 1119.85 204.374 13.9439 -103.778 772.965 -97.9004 -142.747 -24.3726 -848.083 PRESSAVG: 1351500 758.924 -6.27738 62.3063 -6.27738 603.508 -45.2219 67.1661 -67.4125 -1370.59 GPRESSAVG: 1351500 750.05 -2.62715 64.5392 -5.74654 607.854 -41.8185 65.2526 -62.1504 -1359.55 ENERGY: 1351500 6434.9005 12137.1539 4943.8175 248.1208 -113442.1635 1306.4392 2.3077 0.0000 35196.3653 -53173.0586 308.3687 -88369.4239 -52985.3601 308.7242 -11727.6708 348.2425 455004.0900 -2.7200 -0.5470 SMD 1351600 -14.8123 -7.73263 -7.88 0 0 -89.6294 PRESSURE: 1351600 -11900 22.7037 77.7397 22.7037 -11441.5 -160.989 85.8499 -178.184 -13824.6 GPRESSURE: 1351600 366.144 22.6638 194.138 -93.931 783.294 65.3257 119.633 -158.501 -1544.44 PRESSAVG: 1351600 659.71 -88.12 -26.9277 -88.12 755.753 -40.1933 -22.8951 -57.9356 -1397.58 GPRESSAVG: 1351600 670.51 -92.8184 -33.4338 -78.4334 758.395 -42.0096 -23.1791 -58.2203 -1401.1 ENERGY: 1351600 6434.7809 12339.1444 4919.2202 242.2505 -113364.3356 1050.6001 0.8719 0.0000 35228.7313 -53148.7363 308.6522 -88377.4676 -52967.5746 308.9732 -12388.6922 -131.6672 455503.5729 5.9604 9.2690 SMD 1351700 -15.2872 -8.47106 -7.96565 0 0 -60.2226 PRESSURE: 1351700 -12148 302.8 -206.819 302.8 -12223.2 -279.925 -203.391 -299.172 -14287.6 GPRESSURE: 1351700 243.325 122.749 -7.41281 132.046 277.834 -60.1088 -15.2159 -59.4932 -1919.87 PRESSAVG: 1351700 728.608 -14.8714 31.2878 -14.8714 799.391 -31.194 34.6187 -50.5139 -1491.92 GPRESSAVG: 1351700 726.793 -24.2043 44.7127 -24.8834 793.142 -36.0005 32.1987 -48.2446 -1497.06 ENERGY: 1351700 6415.7959 12304.4586 4967.8075 253.2146 -113537.3104 1134.7316 1.0849 0.0000 35318.0580 -53142.1592 309.4349 -88460.2173 -52955.7361 309.1953 -12886.2656 -466.2359 454953.0950 12.0260 7.6253 SMD 1351800 -14.9324 -8.47525 -7.92823 0 0 -73.5662 PRESSURE: 1351800 -11592.5 -250.61 -346.873 -250.61 -11524.1 -81.6203 -344.61 -97.974 -14004.2 GPRESSURE: 1351800 727.538 -295.969 -244.615 -3.72631 788.162 85.2906 -238.054 -109.052 -1524.39 PRESSAVG: 1351800 599.843 -84.6413 23.4654 -84.6413 897.043 -83.263 24.5381 -98.2343 -1443.44 GPRESSAVG: 1351800 599.81 -71.5548 16.2513 -87.1938 887.18 -80.7156 29.1782 -98.3419 -1440.26 ENERGY: 1351800 6382.0514 12304.3704 4970.4795 224.5824 -113192.6035 1042.9103 2.4842 0.0000 35137.9118 -53127.8135 307.8565 -88265.7252 -52944.0524 309.0816 -12373.6031 -2.8970 454779.3786 17.8145 15.5753 SMD 1351900 -14.777 -7.8737 -7.86645 0 0 -95.3777 PRESSURE: 1351900 -11380.9 -252.546 -521.682 -252.546 -11443.4 172.567 -518.996 153.834 -14124.7 GPRESSURE: 1351900 1139.02 126.949 -215.635 -12.3095 944.738 -18.7938 -269.623 215.606 -1307.51 PRESSAVG: 1351900 642.375 -99.0366 -153.293 -99.0366 868.523 -37.2418 -150.489 -56.3676 -1568.94 GPRESSAVG: 1351900 626.547 -112.87 -138.437 -85.9322 876.492 -40.0655 -139.617 -65.9279 -1567.22 ENERGY: 1351900 6478.9616 12214.9236 4983.2499 249.3427 -113859.3375 1483.1502 2.0904 0.0000 35232.9180 -53214.7012 308.6889 -88447.6192 -53033.3422 309.1049 -12316.3207 258.7493 453469.5927 -19.3480 -21.3952 SMD 1352000 -14.7028 -8.14421 -7.4105 0 0 -254.121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1352000 -11088.5 -389.471 -239.595 -389.471 -11355.1 -230.878 -229.081 -255.646 -13880.2 GPRESSURE: 1352000 694.625 -178.432 -121.455 -146.56 709.599 -173.529 -320.828 -21.9468 -1599.27 PRESSAVG: 1352000 519.213 24.4511 -76.6473 24.4511 844.492 -49.7789 -74.8753 -72.9534 -1363.89 GPRESSAVG: 1352000 525.37 29.887 -92.2193 16.2312 843.262 -40.4081 -81.4737 -76.0368 -1371.74 TIMING: 1352000 CPU: 2128.9, 0.0229759/step Wall: 2128.9, 0.0229759/step, 37.6996 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1352000 6411.7006 12259.6010 4998.5670 250.2766 -113323.6331 932.3903 2.7480 0.0000 35233.5498 -53234.7998 308.6944 -88468.3496 -53045.1566 309.2301 -12107.9299 -65.0153 454574.0841 -0.0611 -1.0353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1352000 WRITING COORDINATES TO DCD FILE AT STEP 1352000 WRITING COORDINATES TO RESTART FILE AT STEP 1352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1352000 FINISHED WRITING RESTART VELOCITIES SMD 1352100 -15.1067 -8.17462 -7.89348 0 0 -86.6827 PRESSURE: 1352100 -11608.7 -317.216 -129.509 -317.216 -11380.1 -181.68 -114.207 -199.12 -13440.7 GPRESSURE: 1352100 468.183 -130.076 -98.1198 -89.98 660.807 184.961 -79.499 -19.4825 -1167.57 PRESSAVG: 1352100 515.59 -79.2225 -17.1683 -79.2225 710.594 -122.055 -3.22436 -142.549 -1267.68 GPRESSAVG: 1352100 517.763 -75.5839 -20.8962 -76.9775 708.656 -135.966 -7.11299 -131.56 -1260.77 ENERGY: 1352100 6462.2249 12240.8910 4961.6257 236.5215 -113540.0511 1126.0791 2.4067 0.0000 35303.9519 -53206.3504 309.3113 -88510.3023 -53021.9829 308.3830 -12143.1826 -12.8608 454187.5177 -13.8321 -11.4504 SMD 1352200 -15.1272 -8.0345 -7.7472 0 0 -137.848 PRESSURE: 1352200 -11584 -291.415 261.336 -291.415 -11605.3 -288.649 270.334 -313.279 -13535.9 GPRESSURE: 1352200 443.391 -17.8704 162.725 -79.1956 560.295 25.3551 88.6758 -45.9655 -1331.89 PRESSAVG: 1352200 515.281 12.2104 -75.9822 12.2104 716.643 -70.4035 -64.8512 -91.7497 -1215.69 GPRESSAVG: 1352200 520.791 12.8804 -66.8563 7.10613 722.137 -60.731 -66.9945 -101.195 -1217.79 ENERGY: 1352200 6288.4396 12262.8484 4984.7622 241.2890 -113412.4602 1196.1718 2.7989 0.0000 35380.2991 -53055.8512 309.9802 -88436.1503 -52868.6143 310.5234 -12241.7362 -109.4028 454426.3334 5.4132 8.3784 SMD 1352300 -15.2608 -8.01493 -7.52668 0 0 -214.8 PRESSURE: 1352300 -11159.2 -406.502 285.755 -406.502 -11305.3 -41.7954 291.543 -62.7712 -12294 GPRESSURE: 1352300 924.919 -110.216 115.929 -160.91 905.312 -62.4222 177.074 -68.976 -341.769 PRESSAVG: 1352300 598.67 -61.1784 -20.77 -61.1784 647.721 -10.495 -15.2381 -37.3331 -1250.9 GPRESSAVG: 1352300 594.919 -65.4917 -29.4126 -64.1821 646.536 -22.6121 -7.37189 -28.6383 -1253.81 ENERGY: 1352300 6366.6352 12291.5047 4980.8153 256.7267 -113625.3728 1349.3066 2.0840 0.0000 35360.3706 -53017.9296 309.8056 -88378.3002 -52835.9005 310.2701 -11586.1929 496.1541 453937.1623 -1.5040 -4.1180 SMD 1352400 -15.3081 -7.71498 -7.8044 0 0 -118.669 PRESSURE: 1352400 -11892 -135.203 181.13 -135.203 -11924 -283.803 194.112 -301.408 -13533.1 GPRESSURE: 1352400 376.728 -188.532 108.844 5.34464 435.241 -200.108 130.543 -312.175 -1425.78 PRESSAVG: 1352400 571.369 -75.8757 52.5751 -75.8757 677.165 -23.9957 62.7165 -41.8359 -1287.33 GPRESSAVG: 1352400 572.153 -81.9552 52.836 -67.7565 680.373 -17.9915 55.1845 -37.5071 -1291.34 ENERGY: 1352400 6475.0980 12280.3796 4955.4217 237.5281 -113418.1135 1218.9659 1.7513 0.0000 35232.1196 -53016.8492 308.6819 -88248.9688 -52834.6968 309.7247 -12449.7078 -204.6025 455237.4063 -12.9333 -12.9388 SMD 1352500 -15.213 -7.71469 -7.93435 0 0 -73.874 PRESSURE: 1352500 -12014.7 78.3776 94.2456 78.3776 -11731.8 -411.85 109.933 -435.448 -13498.5 GPRESSURE: 1352500 234.462 -45.2753 23.1815 39.5929 644.679 -3.83281 -59.4392 -137.188 -1521.72 PRESSAVG: 1352500 703.326 -126.479 9.32919 -126.479 719.177 -74.7609 21.7873 -93.6033 -1339.28 GPRESSAVG: 1352500 698.262 -119.072 11.5169 -125.503 719.739 -73.8704 31.8866 -103.83 -1335.41 ENERGY: 1352500 6302.6425 12352.4780 4975.8977 236.6524 -113205.1927 1038.6086 1.8866 0.0000 35253.2567 -53043.7702 308.8671 -88297.0270 -52846.0371 309.8618 -12415.0002 -214.1929 455423.7894 27.7401 27.5297 SMD 1352600 -15.2979 -7.62112 -8.14831 0 -0 0.10604 PRESSURE: 1352600 -11442.9 96.0192 294.92 96.0192 -11475.8 -472.276 306.784 -490.438 -13165.5 GPRESSURE: 1352600 717.134 -100.192 282.997 67.9712 738.332 -212.796 82.8933 -27.5607 -1234.56 PRESSAVG: 1352600 555.585 -9.20042 99.7192 -9.20042 666.214 -122.951 113.765 -145.762 -1223.9 GPRESSAVG: 1352600 560.211 -20.3755 98.2142 -6.73733 659.918 -118.187 108.591 -147.157 -1228.68 ENERGY: 1352600 6385.0249 12328.8936 4958.5200 249.3446 -113257.6585 1175.7923 1.6178 0.0000 35127.5799 -53030.8854 307.7660 -88158.4654 -52852.1110 309.0313 -12028.1044 73.6340 454895.6926 -0.7011 -2.8497 SMD 1352700 -15.3644 -7.99803 -8.35046 0 -0 69.9877 PRESSURE: 1352700 -11905.6 -36.8387 250.469 -36.8387 -11848.1 -291.451 255.327 -308.297 -13853.9 GPRESSURE: 1352700 496.971 -37.6619 138.669 -166.722 558.195 -225.444 186.256 -23.2504 -1547.83 PRESSAVG: 1352700 684.969 -60.9769 164.104 -60.9769 647.966 -25.877 173.493 -41.5205 -1403.04 GPRESSAVG: 1352700 682.709 -51.5196 164.192 -59.3954 644.588 -30.973 173.507 -35.958 -1390.67 ENERGY: 1352700 6469.7255 12213.4110 4953.5227 268.8630 -113309.2132 1007.6482 1.3796 0.0000 35341.8375 -53052.8257 309.6432 -88394.6632 -52868.1563 309.6548 -12535.8944 -164.2199 454263.8662 -23.3667 -21.1247 SMD 1352800 -15.5131 -8.17996 -7.67428 0 0 -165.264 PRESSURE: 1352800 -11349.3 305.761 465.46 305.761 -11451.1 -313.981 478.677 -333.082 -13354.3 GPRESSURE: 1352800 882.188 277.886 257.064 64.4722 864.218 12.2089 401.549 -171.315 -1389.67 PRESSAVG: 1352800 672.03 19.4518 64.9757 19.4518 575.63 -87.2821 72.6155 -105.774 -1182.56 GPRESSAVG: 1352800 674.498 16.6463 62.2013 9.80647 579.921 -84.6651 77.4168 -110.141 -1190.45 ENERGY: 1352800 6531.2472 12139.7447 4898.2420 258.5832 -113300.8383 1163.9150 1.4353 0.0000 35158.3149 -53149.3560 308.0353 -88307.6709 -52964.0879 309.8586 -12051.5722 118.9134 455654.9557 21.7008 21.3245 SMD 1352900 -15.0529 -8.26122 -7.50483 0 0 -224.478 PRESSURE: 1352900 -11798.6 -25.829 469.014 -25.829 -12121.6 -47.8941 486.996 -70.6796 -12896.9 GPRESSURE: 1352900 272.798 7.67637 428.564 34.7033 228.051 37.1057 528.82 17.2892 -1054.95 PRESSAVG: 1352900 674.143 -61.4396 109.909 -61.4396 626.242 -100.688 126.119 -121.104 -1292.54 GPRESSAVG: 1352900 669.805 -59.313 118.71 -49.9417 628.097 -106.082 116.96 -113.187 -1286.4 ENERGY: 1352900 6352.2814 12246.7120 5025.1288 249.7542 -113369.2845 1073.9661 2.8475 0.0000 35210.8097 -53207.7849 308.4952 -88418.5945 -53018.3453 308.9742 -12272.3586 -184.7005 456622.3218 2.6148 3.8346 SMD 1353000 -14.5993 -8.22397 -7.64189 0 0 -177.211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1353000 -11576.4 -8.27862 310.752 -8.27862 -11883.7 -150.763 326.338 -169.428 -12967.1 GPRESSURE: 1353000 900.347 -63.7858 200.155 -53.3914 638.915 106.029 275.523 63.0217 -882.796 PRESSAVG: 1353000 559.963 -24.1004 120.481 -24.1004 589.6 40.8642 137.252 23.3736 -1261.39 GPRESSAVG: 1353000 572.528 -25.3278 106.046 -33.5034 591.342 44.3147 141.384 20.7866 -1262.81 TIMING: 1353000 CPU: 2151.8, 0.0228991/step Wall: 2151.8, 0.0228991/step, 37.5673 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1353000 6414.5358 12367.1191 4945.4354 251.6429 -113692.8399 1437.9594 2.2245 0.0000 35110.3415 -53163.5814 307.6150 -88273.9228 -52980.7457 308.1965 -12142.4232 218.8220 455197.3783 -37.2745 -32.9801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1353000 WRITING COORDINATES TO DCD FILE AT STEP 1353000 WRITING COORDINATES TO RESTART FILE AT STEP 1353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1353000 FINISHED WRITING RESTART VELOCITIES SMD 1353100 -14.9373 -7.76259 -7.81979 0 0 -115.757 PRESSURE: 1353100 -11581.1 36.4992 111.413 36.4992 -12167.8 -237.397 129.057 -265.679 -13176.4 GPRESSURE: 1353100 765.277 47.025 7.08325 61.6141 579.643 -52.573 175.829 -148.075 -1119 PRESSAVG: 1353100 664.775 8.31681 9.45717 8.31681 570.544 -28.4968 25.3343 -53.6059 -1219.12 GPRESSAVG: 1353100 658.274 5.33282 19.0723 7.36117 564.42 -20.6772 11.1889 -55.5114 -1225.13 ENERGY: 1353100 6411.6877 12187.8958 4987.3694 268.3158 -113360.1310 1150.5350 2.9250 0.0000 35248.9730 -53102.4293 308.8296 -88351.4023 -52915.3988 309.6939 -12308.4321 75.3069 455427.3022 5.4009 -0.8107 SMD 1353200 -15.4484 -7.72206 -7.64528 0 0 -176.729 PRESSURE: 1353200 -11631 226.145 45.9144 226.145 -11741.1 3.05226 51.3271 -21.4485 -13611.3 GPRESSURE: 1353200 384.949 217.641 110.03 224.988 649.805 22.348 98.7723 -66.6796 -1424.65 PRESSAVG: 1353200 699.224 40.8562 42.3338 40.8562 606.347 100.717 53.1529 74.537 -1330.08 GPRESSAVG: 1353200 691.129 44.3186 38.4113 45.2396 599.734 84.3616 66.2959 77.5084 -1330.87 ENERGY: 1353200 6452.3931 12310.8616 4932.6535 240.8475 -113336.4131 987.5688 2.1534 0.0000 35329.0400 -53080.8951 309.5311 -88409.9351 -52896.8760 308.9400 -12327.7949 -129.9661 454770.4592 -8.1682 -13.3367 SMD 1353300 -15.4004 -8.59676 -7.69629 0 0 -159.354 PRESSURE: 1353300 -11500.1 -171.825 166.218 -171.825 -11260.2 -176.329 172.953 -189.43 -12990.7 GPRESSURE: 1353300 626.956 -107.891 153.852 -197.694 779.289 -201.565 283.118 -51.7921 -918.87 PRESSAVG: 1353300 688.661 16.62 80.0322 16.62 548.755 62.0626 86.2111 44.1017 -1214.95 GPRESSAVG: 1353300 690.561 16.8845 82.7722 14.0048 557.445 62.7283 98.8179 41.5728 -1213.5 ENERGY: 1353300 6392.2748 12131.3606 5000.9931 228.0601 -113467.1113 1248.1569 0.9021 0.0000 35346.3409 -53119.0227 309.6827 -88465.3636 -52931.4916 308.3378 -11917.0055 162.4583 454649.3327 7.4888 11.5014 SMD 1353400 -15.2612 -9.0726 -8.01576 0 0 -48.7172 PRESSURE: 1353400 -11895.9 38.2644 274.51 38.2644 -11690.7 -40.3327 274.572 -57.075 -13426.5 GPRESSURE: 1353400 361.486 -38.3384 76.9769 -100.58 271.622 -42.2118 220.497 35.5342 -1443.01 PRESSAVG: 1353400 555.69 -3.14118 153.74 -3.14118 557.849 119.385 158.569 104.43 -1136.76 GPRESSAVG: 1353400 570.666 2.92561 151.736 -7.806 552.657 124.649 151.957 104.358 -1138.67 ENERGY: 1353400 6443.4860 12229.9759 4978.7782 242.7793 -113548.3541 1198.9702 0.9000 0.0000 35334.6523 -53118.8122 309.5802 -88453.4645 -52939.2464 308.8570 -12337.6799 -269.9663 454924.9755 -7.7415 -5.1171 SMD 1353500 -14.5019 -8.8202 -7.93486 0 0 -77.1687 PRESSURE: 1353500 -11630.4 206.009 155.43 206.009 -11315.7 -63.1415 158.572 -68.2356 -12774.5 GPRESSURE: 1353500 644.525 174.772 247.715 184.896 586.889 -87.7716 -7.85857 -84.6363 -808.832 PRESSAVG: 1353500 601.606 -5.93803 98.182 -5.93803 653.297 28.1742 98.6238 14.1752 -1240.83 GPRESSAVG: 1353500 596.01 -10.0355 96.9115 8.70668 659.414 32.047 88.3791 10.2975 -1235.88 ENERGY: 1353500 6412.6911 12334.0194 4954.8721 237.9212 -113357.1494 1183.5886 0.9974 0.0000 35144.2019 -53088.8578 307.9116 -88233.0597 -52898.6734 308.8987 -11906.8586 140.8604 455527.0048 4.6899 6.5152 SMD 1353600 -14.3635 -8.51986 -7.97179 0 0 -64.6897 PRESSURE: 1353600 -11716.4 112.256 18.6669 112.256 -11454.8 234.147 24.2963 231.304 -13513.8 GPRESSURE: 1353600 533.855 153.912 -55.6613 86.1171 585.26 236.746 366.735 87.6241 -1450.31 PRESSAVG: 1353600 623.451 -1.39002 62.9952 -1.39002 682.307 104.506 68.0045 97.1064 -1244.49 GPRESSAVG: 1353600 619.838 8.51149 67.8751 -6.45902 675.456 108.839 75.3799 97.5022 -1238.65 ENERGY: 1353600 6434.7734 12203.7407 4986.7786 228.1038 -113347.2146 1351.7740 1.6854 0.0000 35041.5584 -53098.8004 307.0123 -88140.3587 -52905.2797 308.5117 -12228.2997 -110.3998 456025.2854 20.4233 18.8798 SMD 1353700 -14.5673 -8.06144 -7.85007 0 0 -107.319 PRESSURE: 1353700 -12094.3 163.5 -209.934 163.5 -11855.1 -60.5209 -203.362 -70.7277 -13382 GPRESSURE: 1353700 298.698 -112.703 -114.842 -255.303 342.832 -88.1594 -42.7967 -173.736 -1229.4 PRESSAVG: 1353700 646.112 25.214 -2.53905 25.214 548.732 24.1814 1.96909 18.1445 -1269.11 GPRESSAVG: 1353700 647.848 2.50562 9.37549 20.6509 550.631 18.1479 8.92728 18.0784 -1271.83 ENERGY: 1353700 6348.0369 12327.9609 4988.9754 249.5467 -113504.0732 1295.8463 1.1038 0.0000 35259.7855 -53032.8178 308.9243 -88292.6033 -52844.3260 308.9389 -12443.7962 -195.9563 456154.4182 -24.7542 -24.4494 SMD 1353800 -14.9161 -7.94591 -7.64394 0 0 -179.275 PRESSURE: 1353800 -12230.2 -60.1868 -16.253 -60.1868 -12257.1 61.8719 -8.56248 59.3529 -13494.4 GPRESSURE: 1353800 329.651 85.8812 -67.7167 93.3808 191.913 -68.8895 -149.494 -52.9224 -1482.03 PRESSAVG: 1353800 593.339 17.029 -21.7198 17.029 623.991 29.0841 -14.4798 22.6708 -1147.05 GPRESSAVG: 1353800 595.496 32.2259 -28.9855 16.0693 621.18 31.1747 -18.7375 26.9342 -1154.14 ENERGY: 1353800 6443.2646 12299.0839 5037.9864 258.1429 -113477.5330 1218.0226 1.3606 0.0000 35208.0771 -53011.5948 308.4713 -88219.6719 -52827.5519 309.4969 -12660.5405 -320.1558 456415.4100 23.4272 20.8439 SMD 1353900 -15.3082 -7.96993 -7.4972 0 0 -230.601 PRESSURE: 1353900 -12125.7 231.072 -315.582 231.072 -11666.1 18.2677 -303.416 8.35712 -13156.1 GPRESSURE: 1353900 414.176 298.811 -76.3739 233.69 487.544 -43.1382 -155.721 -121.25 -1084.47 PRESSAVG: 1353900 501.179 -55.3954 71.5173 -55.3954 646.183 -6.08802 79.9824 -13.457 -1160.31 GPRESSAVG: 1353900 493.244 -61.9765 62.6838 -47.2852 659.878 -8.30395 63.5548 -14.5141 -1167.89 ENERGY: 1353900 6401.1039 12178.3835 5021.1327 256.9193 -113546.7489 1428.2142 1.5503 0.0000 35307.1300 -52952.3150 309.3391 -88259.4450 -52761.3176 309.4052 -12315.9841 -60.9169 456996.1259 -4.3174 -4.9229 SMD 1354000 -15.2329 -8.42926 -7.78007 0 0 -132.68 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1354000 -11493.6 -50.3169 -163.355 -50.3169 -11186 156.759 -162.738 136.469 -13029.2 GPRESSURE: 1354000 619.372 189.009 -137.427 -6.23901 896.029 124.343 -1.7945 23.7579 -887.893 PRESSAVG: 1354000 540.624 64.6324 52.7253 64.6324 665.243 113.108 59.3103 95.5861 -1190.77 GPRESSAVG: 1354000 544.53 69.5069 55.8125 58.074 648.345 129.332 68.5332 92.8978 -1182.17 TIMING: 1354000 CPU: 2174.74, 0.0229434/step Wall: 2174.74, 0.0229434/step, 37.6336 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1354000 6352.7176 12361.7779 4994.3279 259.3621 -113250.2154 1229.7632 1.8148 0.0000 35016.6573 -53033.7946 306.7942 -88050.4519 -52848.7651 309.2908 -11902.9518 209.1694 456140.6367 5.0335 3.5694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1354000 WRITING COORDINATES TO DCD FILE AT STEP 1354000 WRITING COORDINATES TO RESTART FILE AT STEP 1354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1354000 FINISHED WRITING RESTART VELOCITIES SMD 1354100 -14.9624 -8.56088 -7.66683 0 0 -172.368 PRESSURE: 1354100 -12065.8 129.586 -219.273 129.586 -11620.5 -256.855 -217.965 -272.85 -13285.6 GPRESSURE: 1354100 350.317 31.0497 -261.62 80.3742 286.706 -116.549 -354.95 -77.8802 -1342.1 PRESSAVG: 1354100 528.803 9.85207 21.2921 9.85207 579.928 105.474 22.2696 87.4558 -1164.48 GPRESSAVG: 1354100 532.651 11.2496 23.1635 6.33492 585.507 92.804 11.0815 90.3743 -1158.29 ENERGY: 1354100 6362.7975 12275.2154 4942.2520 251.7202 -113153.6101 921.1290 2.3108 0.0000 35258.7077 -53139.4773 308.9149 -88398.1850 -52957.7951 308.6298 -12323.9571 -235.0252 456625.2137 -18.5823 -13.3761 SMD 1354200 -14.9739 -8.53482 -7.55641 0 0 -211.074 PRESSURE: 1354200 -11521.5 -92.7306 -254.201 -92.7306 -11421.3 -234.213 -245.151 -244.583 -13412.6 GPRESSURE: 1354200 664.132 -152.076 -163.593 -28.0932 751.209 -158.125 -186.219 97.4674 -1311.1 PRESSAVG: 1354200 578.124 41.7988 -107.518 41.7988 629.513 -7.63632 -99.5682 -18.6637 -1177.22 GPRESSAVG: 1354200 577.454 35.8713 -112.213 43.9264 636.686 -13.256 -88.865 -19.5449 -1181.94 ENERGY: 1354200 6338.6222 12186.8140 5016.4677 259.1473 -113688.0775 1596.9395 1.7655 0.0000 35234.5911 -53053.7302 308.7036 -88288.3213 -52858.8084 308.7430 -12118.4858 34.7484 456169.4570 10.1382 10.7340 SMD 1354300 -15.1429 -8.57855 -7.86377 0 0 -104.646 PRESSURE: 1354300 -10857.2 142.941 -265.444 142.941 -11621.8 -9.19757 -248.809 -16.0009 -13342.3 GPRESSURE: 1354300 1204.7 116.175 -329.814 -38.2139 811.625 33.8334 -331.677 26.4333 -1202.29 PRESSAVG: 1354300 630.624 29.8697 -24.5189 29.8697 613.945 -12.0316 -11.6813 -24.2712 -1266.93 GPRESSAVG: 1354300 621.823 38.0763 -22.9989 32.2519 610.238 -16.2039 -13.9077 -23.3862 -1262.57 ENERGY: 1354300 6366.5366 12186.0894 5038.2658 251.2000 -113682.5857 1499.7453 4.3186 0.0000 35292.2072 -53044.2227 309.2084 -88336.4300 -52856.3255 308.6662 -11940.4355 271.3422 456690.7817 -7.4537 -10.1684 SMD 1354400 -15.6195 -8.66882 -8.09008 0 0 -26.3728 PRESSURE: 1354400 -11786.7 210.754 48.4139 210.754 -11006.8 -206.774 61.7929 -218.411 -12807.9 GPRESSURE: 1354400 567.775 150.655 144.497 268.874 1002.02 -192.114 120.87 26.1207 -767.737 PRESSAVG: 1354400 654.508 62.4022 93.1326 62.4022 557.802 5.24055 109.373 -2.81525 -1189.16 GPRESSAVG: 1354400 666.164 60.2461 95.9309 57.7984 548.566 13.9972 108.019 3.27498 -1190.62 ENERGY: 1354400 6258.6318 12262.4427 4938.2640 256.4598 -113699.5413 1516.5303 3.8077 0.0000 35310.1122 -53153.2927 309.3652 -88463.4049 -52964.6206 309.2851 -11867.1119 267.3543 455730.3812 7.7176 8.0364 SMD 1354500 -15.5462 -8.65804 -7.78642 0 0 -132.212 PRESSURE: 1354500 -11632.9 -514.021 105.8 -514.021 -11604.3 -180.967 124.382 -190.22 -13844.5 GPRESSURE: 1354500 534.936 -263.277 121.501 -183.19 598.445 -245.981 66.5801 35.6502 -1859.68 PRESSAVG: 1354500 727.124 -51.985 -21.404 -51.985 508.363 -78.4722 -5.39272 -89.9443 -1138.11 GPRESSAVG: 1354500 728.657 -46.7032 -17.0184 -44.3467 521.229 -81.331 5.50981 -95.095 -1142.14 ENERGY: 1354500 6374.2971 12278.9718 4990.1363 268.8696 -113393.3864 1156.3445 2.7204 0.0000 35148.2678 -53173.7787 307.9473 -88322.0465 -52984.8471 309.0554 -12360.5601 -242.0999 455840.5064 32.4589 35.9167 SMD 1354600 -15.0802 -8.63306 -7.79625 0 0 -129.144 PRESSURE: 1354600 -11576.8 -235.543 380.472 -235.543 -11755.7 168.587 397.126 160.839 -13851.5 GPRESSURE: 1354600 640.475 -68.9024 120.133 -82.0496 460.542 175.991 120.322 117.329 -1610.72 PRESSAVG: 1354600 756.26 -55.0827 119.385 -55.0827 625.821 -53.5071 136.048 -65.0793 -1250.96 GPRESSAVG: 1354600 747.686 -65.6582 118.786 -63.5032 627.553 -51.1901 128.649 -64.0197 -1253.82 ENERGY: 1354600 6416.1547 12248.6585 4949.3618 254.3227 -113464.8061 1310.2117 1.7408 0.0000 35020.8545 -53263.5013 306.8309 -88284.3559 -53076.5802 307.9164 -12394.6767 -169.8996 455073.7851 43.7078 40.4745 SMD 1354700 -15.0304 -8.05492 -7.72531 0 0 -154.135 PRESSURE: 1354700 -11174.5 -133.526 296.203 -133.526 -12104.5 -45.9712 312.546 -51.7459 -13376.1 GPRESSURE: 1354700 1102.2 -105.677 72.0033 -68.1407 319.615 181.941 70.802 97.5769 -1249.6 PRESSAVG: 1354700 614.61 41.2705 103.637 41.2705 627.786 -143.421 116.934 -146.059 -1294.68 GPRESSAVG: 1354700 613.978 47.9192 99.5071 50.8015 621.316 -143.941 115.973 -144.302 -1289.38 ENERGY: 1354700 6509.1499 12308.9753 5003.6216 248.0071 -113471.6925 1259.4361 1.7711 0.0000 35008.9558 -53131.7756 306.7267 -88140.7313 -52953.7794 308.3501 -12218.3673 57.4052 454471.9435 -17.4294 -18.0278 SMD 1354800 -14.9695 -7.89707 -7.58863 0 0 -201.966 PRESSURE: 1354800 -11633.8 -180.359 -142.714 -180.359 -12130.8 -90.3783 -127.675 -101.285 -13226.4 GPRESSURE: 1354800 616.913 -47.3175 -105.183 -84.992 -21.8388 80.3567 -117.087 -1.738 -1316.1 PRESSAVG: 1354800 727.787 -28.9937 129.293 -28.9937 650.708 43.9492 144.569 37.037 -1390.3 GPRESSAVG: 1354800 726.759 -37.0274 124.999 -28.266 652.941 36.2416 138.447 39.1524 -1389.91 ENERGY: 1354800 6355.0182 12214.3240 4944.0909 240.0407 -113445.7569 1023.3909 2.2710 0.0000 35599.3083 -53067.3129 311.8990 -88666.6212 -52879.1226 309.6518 -12330.3157 -240.3420 454563.2952 -3.9354 -3.4047 SMD 1354900 -14.8774 -7.45927 -7.748 0 0 -146.947 PRESSURE: 1354900 -11299.6 -98.0954 86.4274 -98.0954 -11219.7 -78.5559 95.6846 -90.4889 -12857 GPRESSURE: 1354900 1091.05 -43.6619 -7.64 -43.2149 843.208 43.9157 -53.6486 51.9149 -834.876 PRESSAVG: 1354900 618.248 22.3526 5.19868 22.3526 681.762 70.1197 18.0839 58.3959 -1254.61 GPRESSAVG: 1354900 626.904 31.9189 3.94052 13.3 683.822 72.412 39.2084 54.8429 -1260.7 ENERGY: 1354900 6417.0738 12237.7945 4986.9485 239.8560 -113307.9164 1278.2891 4.0255 0.0000 35092.9777 -53050.9514 307.4628 -88143.9290 -52871.1957 309.5543 -11792.0813 366.4600 455574.2383 15.1323 16.6769 SMD 1355000 -15.1933 -7.7651 -7.84045 0 0 -115.179 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1355000 -11378.1 394.439 427.455 394.439 -11503.1 183.165 437.904 158.857 -13294.4 GPRESSURE: 1355000 1031.69 334.047 263.616 299.011 738.308 100.029 338.867 46.2692 -1092.45 PRESSAVG: 1355000 662.053 -13.139 45.7205 -13.139 667.284 18.3288 55.3636 -2.41634 -1373.95 GPRESSAVG: 1355000 657.308 -21.8507 42.4867 -8.75742 672.314 28.733 45.7104 -0.493734 -1366.36 TIMING: 1355000 CPU: 2197.64, 0.0229005/step Wall: 2197.64, 0.0229005/step, 37.5569 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1355000 6440.1956 12273.9028 5051.1767 265.3795 -113496.6152 1327.8502 2.0714 0.0000 35122.1774 -53013.8616 307.7187 -88136.0390 -52838.9916 309.1785 -12058.5603 225.8492 455223.4844 -14.8702 -12.2477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1355000 WRITING COORDINATES TO DCD FILE AT STEP 1355000 WRITING COORDINATES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART VELOCITIES SMD 1355100 -15.7017 -8.43272 -7.6336 0 0 -187.384 PRESSURE: 1355100 -11858 237.241 31.5295 237.241 -11712.7 46.3865 38.5243 8.77858 -13279.8 GPRESSURE: 1355100 318.255 -27.4429 115.803 -89.9553 426.652 27.0504 71.8689 -65.0001 -1307.72 PRESSAVG: 1355100 508.74 100.67 37.9825 100.67 809.746 70.1932 46.7891 38.4697 -1334.64 GPRESSAVG: 1355100 507.974 107.184 46.358 102.684 803.199 69.8325 39.1987 28.8458 -1339.39 ENERGY: 1355100 6376.0035 12140.4337 5053.0287 267.1240 -113170.8718 1081.0532 3.1246 0.0000 35316.6401 -52933.4640 309.4224 -88250.1041 -52745.2431 308.8458 -12283.5067 -187.6043 455651.8065 -5.3837 -9.4060 SMD 1355200 -15.3065 -8.63934 -7.88319 0 0 -101.026 PRESSURE: 1355200 -11356 294.187 -323.304 294.187 -11114.7 -162.907 -311.732 -198.536 -13255.4 GPRESSURE: 1355200 626.939 27.2666 -202.062 92.6404 720.378 -37.2037 -135.375 -234.719 -1221.76 PRESSAVG: 1355200 558.032 1.21326 -43.8204 1.21326 724.833 91.0674 -32.1247 54.7067 -1213.97 GPRESSAVG: 1355200 556.575 -1.57281 -40.0249 3.96379 720.602 93.1995 -31.9313 63.5781 -1216.31 ENERGY: 1355200 6383.1109 12290.3997 5040.3660 243.0211 -113147.8513 1126.0547 2.6225 0.0000 35139.9767 -52922.2998 307.8746 -88062.2764 -52733.3176 309.5568 -11908.6636 41.8514 455578.9547 22.9658 20.2904 LDB: ============= START OF LOAD BALANCING ============== 2209.87 LDB: ============== END OF LOAD BALANCING =============== 2209.87 SMD 1355300 -15.5687 -8.6797 -7.12663 0 0 -364.198 PRESSURE: 1355300 -11755.3 -109.018 -387.192 -109.018 -11991.3 135.237 -368.974 103.458 -13859.9 GPRESSURE: 1355300 456.462 31.1294 -157.703 25.7582 121.043 26.0948 -199.914 -82.6065 -1775.42 PRESSAVG: 1355300 581.025 -17.3839 -95.715 -17.3839 795.752 152.091 -80.9476 117.587 -1402.01 GPRESSAVG: 1355300 596.108 -22.6584 -102.438 -24.1843 795.629 151.617 -80.9678 115.245 -1402.97 ENERGY: 1355300 6400.3038 12239.4496 4993.7954 246.4286 -113157.5139 988.4560 2.8395 0.0000 35426.8041 -52859.4371 310.3876 -88286.2411 -52671.7986 309.1013 -12535.5186 -399.3055 456121.4824 -8.4109 -3.7456 LDB: ============= START OF LOAD BALANCING ============== 2212.16 LDB: TIME 2212.16 LOAD: AVG 1.49537 MAX 1.57097 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21717 LDB: TIME 2212.16 LOAD: AVG 1.49537 MAX 1.56825 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21717 LDB: ============== END OF LOAD BALANCING =============== 2212.16 SMD 1355400 -15.4507 -8.08425 -7.26121 0 0 -317.794 PRESSURE: 1355400 -11545.8 -0.673286 154.296 -0.673287 -11539.7 264.739 162.326 241.723 -13264.2 GPRESSURE: 1355400 672.799 258.871 -79.0081 162.805 536.194 191.79 69.8302 45.7021 -1167.05 PRESSAVG: 1355400 468.621 7.61767 58.1515 7.61767 645.646 141.632 71.0979 116.276 -1187.23 GPRESSAVG: 1355400 461.7 10.9795 65.5957 6.34994 651.833 137.152 67.9705 102.735 -1188.97 ENERGY: 1355400 6403.3632 12434.1168 5045.7374 257.3233 -113330.1560 1192.5836 3.1701 0.0000 35160.3397 -52833.5218 308.0530 -87993.8615 -52652.1001 309.1874 -12116.5852 13.9805 455821.0779 -24.3196 -25.1467 SMD 1355500 -15.4419 -7.98138 -7.48195 0 0 -241.456 PRESSURE: 1355500 -12082 51.6248 58.4891 51.6248 -11417.6 186.552 67.3518 164.329 -13378.5 GPRESSURE: 1355500 396.125 -6.80932 -49.5373 -69.7868 888.449 82.3885 -48.8617 45.613 -1342.97 PRESSAVG: 1355500 577.392 27.1359 -21.428 27.1359 791.244 44.1397 -14.5099 19.5806 -1254.15 GPRESSAVG: 1355500 573.816 25.9053 -32.7441 26.7417 794.126 44.4276 -9.5152 26.0624 -1245.87 ENERGY: 1355500 6417.3305 12375.5897 5079.2811 231.2926 -113450.2678 1241.5733 2.5863 0.0000 35205.7989 -52896.8154 308.4513 -88102.6144 -52711.7278 309.6343 -12292.6804 -19.4651 455756.8516 38.1628 40.6917 SMD 1355600 -15.9488 -8.4349 -8.17792 0 0 -0.0286583 PRESSURE: 1355600 -11837.5 168.188 -187.476 168.188 -11411.3 159.737 -176.998 144.821 -13217 GPRESSURE: 1355600 750.276 66.2306 -184.15 84.0543 793.121 -0.37113 95.4008 -66.1103 -1268.86 PRESSAVG: 1355600 558.966 -68.257 -104.939 -68.257 737.281 -6.42025 -96.7333 -25.8075 -1336.13 GPRESSAVG: 1355600 561.762 -67.7762 -92.6518 -68.8181 734.418 -11.4589 -103.011 -17.7499 -1335.59 ENERGY: 1355600 6401.9216 12276.4439 5023.6833 258.8158 -113328.7095 1299.2424 2.7022 0.0000 35275.1303 -52790.7699 309.0588 -88065.9003 -52607.6039 310.0793 -12155.2434 91.5126 456271.6105 -13.2959 -13.1385 SMD 1355700 -15.3315 -8.45084 -7.97936 0 0 -69.3546 PRESSURE: 1355700 -12138.8 94.0089 85.3016 94.0089 -11364.2 94.827 90.1287 84.8843 -13331.3 GPRESSURE: 1355700 681.707 -153.943 4.66557 -164.344 872.693 57.9841 199.657 -58.1107 -1224.72 PRESSAVG: 1355700 453.211 -52.4725 -43.1551 -52.4725 806.452 43.8074 -34.7876 34.5854 -1240.21 GPRESSAVG: 1355700 451.521 -51.579 -50.6609 -55.2928 808.413 40.9304 -18.1924 34.4737 -1243.48 ENERGY: 1355700 6418.2257 12083.6744 5014.7719 264.5074 -113203.5864 1315.8836 2.7466 0.0000 35273.3356 -52830.4412 309.0430 -88103.7768 -52648.9440 309.3714 -12278.1092 109.8919 456379.3066 6.4829 5.4863 SMD 1355800 -15.003 -8.34338 -7.62235 0 0 -193.723 PRESSURE: 1355800 -12190.7 -24.0922 -13.2926 -24.0922 -11537.1 15.1944 -3.90223 2.4772 -13244.9 GPRESSURE: 1355800 467.558 48.8501 56.2685 -73.3267 849.828 -25.0176 15.6946 20.3063 -1359.19 PRESSAVG: 1355800 521.942 -13.7772 -34.3502 -13.7772 796.593 -78.5062 -29.2594 -90.6756 -1273.95 GPRESSAVG: 1355800 522.129 -17.8441 -40.3078 -12.2603 788.522 -78.3006 -35.4867 -91.8694 -1281.27 ENERGY: 1355800 6425.0424 12096.0751 5055.0874 242.3874 -113156.9207 1248.1543 2.9447 0.0000 35228.1195 -52859.1100 308.6469 -88087.2295 -52674.3955 309.8756 -12324.2503 -13.9361 456020.4374 14.8614 9.7928 SMD 1355900 -15.2389 -8.51069 -7.39573 0 0 -272.797 PRESSURE: 1355900 -11267.6 -162.455 -187.075 -162.455 -11704.6 2.19572 -166.869 -6.60803 -13347.7 GPRESSURE: 1355900 825.445 -180.31 -62.4534 -88.0133 549.111 -65.4123 -137.656 -131.471 -1505.98 PRESSAVG: 1355900 592.226 -37.2711 -95.3308 -37.2711 807.396 -40.7535 -80.2339 -54.2527 -1340.31 GPRESSAVG: 1355900 582.659 -30.0353 -78.7092 -34.5054 807.701 -32.5197 -79.8765 -51.6854 -1340.49 ENERGY: 1355900 6330.1405 12307.4969 5071.8338 267.3981 -113150.1355 1131.2191 2.1516 0.0000 35272.7229 -52767.1726 309.0377 -88039.8955 -52576.8519 309.3756 -12106.6370 -43.8091 456313.8504 19.7708 16.6236 SMD 1356000 -14.8222 -8.23463 -7.57413 0 0 -211.171 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1356000 -11227 191.274 -100.378 191.274 -11606.7 197.689 -79.1044 182.33 -13046.9 GPRESSURE: 1356000 997.905 278.472 25.9478 119.221 829.784 -16.5662 -17.6394 225.105 -1158.68 PRESSAVG: 1356000 610.441 23.6751 -8.64075 23.6751 733.235 113.381 11.7435 100.421 -1365.35 GPRESSAVG: 1356000 615.527 18.1111 -17.0642 23.4346 733.361 108.835 21.1826 100.412 -1354.2 TIMING: 1356000 CPU: 2220.52, 0.0228784/step Wall: 2220.52, 0.0228784/step, 37.5142 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1356000 6365.3602 12065.4889 5055.1478 246.6741 -113220.7588 1114.6978 1.9856 0.0000 35500.5256 -52870.8789 311.0335 -88371.4045 -52684.0730 310.3160 -11960.1836 223.0016 455351.3458 -7.2234 -1.7712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1356000 WRITING COORDINATES TO DCD FILE AT STEP 1356000 WRITING COORDINATES TO RESTART FILE AT STEP 1356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1356000 FINISHED WRITING RESTART VELOCITIES SMD 1356100 -14.52 -7.83109 -7.90535 0 0 -96.4558 PRESSURE: 1356100 -11875.4 46.38 -255.725 46.38 -11401 25.0962 -234.223 8.4161 -12986.3 GPRESSURE: 1356100 408.084 75.0111 -85.3344 -37.9957 618.784 -42.5473 -325.333 -182.357 -1302.93 PRESSAVG: 1356100 708.917 49.882 -47.6702 49.882 758.139 -9.11015 -28.1576 -27.2982 -1464.87 GPRESSAVG: 1356100 711.036 44.2598 -51.0223 52.0458 751.976 1.58605 -28.8778 -30.94 -1463.93 ENERGY: 1356100 6404.9682 12242.4958 5026.4323 261.0757 -113225.3074 1140.8335 3.8666 0.0000 35362.8378 -52782.7974 309.8272 -88145.6352 -52593.1851 309.8891 -12087.5573 -92.0209 455659.2212 0.7294 -0.3062 SMD 1356200 -14.926 -8.24001 -7.91613 0 0 -93.0583 PRESSURE: 1356200 -12305.5 -459.584 -143.714 -459.584 -11976.7 180.959 -126.578 164.667 -13772.1 GPRESSURE: 1356200 158.953 -224.154 -30.2363 -150.224 235.622 164.564 -2.51588 -2.53824 -1947.98 PRESSAVG: 1356200 600.307 -120.215 -91.9374 -120.215 714.712 -39.2363 -71.8119 -55.9608 -1318.79 GPRESSAVG: 1356200 604.632 -107.962 -91.8069 -127.267 718.461 -41.9145 -85.3488 -70.7235 -1319.18 ENERGY: 1356200 6328.4390 12176.0128 5030.4123 228.7509 -112966.4540 950.6564 4.4815 0.0000 35340.1524 -52907.5486 309.6284 -88247.7011 -52713.0838 308.9706 -12684.7410 -517.8020 456238.8630 -1.2552 1.3058 SMD 1356300 -15.2899 -8.21805 -7.75203 0 0 -150.412 PRESSURE: 1356300 -11375.9 -379.6 -270.244 -379.6 -11841.2 -222.225 -249.595 -244.984 -13256.8 GPRESSURE: 1356300 1019.6 -282.31 19.3692 -295.305 801.296 8.31295 117.642 -113.53 -1051.14 PRESSAVG: 1356300 554.441 -63.927 -32.8129 -63.927 727.215 -11.9506 -12.3984 -29.7745 -1277.47 GPRESSAVG: 1356300 557.914 -71.15 -32.084 -49.3116 726.096 -21.9391 -1.38685 -22.6006 -1277.41 ENERGY: 1356300 6360.2826 12173.1145 4969.5041 253.7813 -113440.7206 1298.9404 4.5258 0.0000 35464.4912 -52916.0807 310.7178 -88380.5719 -52728.2575 309.1522 -12157.9740 256.5847 455031.9545 1.3940 2.2009 SMD 1356400 -15.3117 -7.84235 -7.70342 0 0 -167.645 PRESSURE: 1356400 -11357 -46.372 -196.097 -46.372 -11319.6 91.9988 -182.318 62.9633 -13293.9 GPRESSURE: 1356400 950.558 86.4056 -109.645 61.9392 1105.71 72.8837 2.20039 155.68 -1139.31 PRESSAVG: 1356400 636.038 -18.093 36.1459 -18.093 732.687 70.699 53.0806 46.2579 -1337.63 GPRESSAVG: 1356400 626.273 -5.30507 45.0008 -26.4594 734.29 80.7548 48.7739 52.6879 -1338.56 ENERGY: 1356400 6449.7276 12237.4248 5034.8172 244.7697 -113626.4126 1453.3927 4.4071 0.0000 35258.7182 -52943.1553 308.9150 -88201.8735 -52758.1749 310.1353 -11990.1600 305.6530 455415.4228 10.3640 7.3330 SMD 1356500 -15.3411 -7.78492 -8.087 0 0 -34.7392 PRESSURE: 1356500 -11771.9 -117.503 159.292 -117.503 -11659.2 157.529 175.101 125.303 -13786.4 GPRESSURE: 1356500 540.89 -206.69 74.5917 -52.3842 574.414 203.703 173.633 145.259 -1564.44 PRESSAVG: 1356500 580.192 -43.0932 -23.981 -43.0932 799.884 26.4653 -7.44873 -5.68484 -1359.22 GPRESSAVG: 1356500 585.038 -45.5879 -33.3232 -50.6801 795.205 19.2678 -13.6892 -15.5703 -1364.63 ENERGY: 1356500 6428.1739 12222.2718 5070.8637 230.1862 -113216.7808 1148.4990 4.0468 0.0000 35209.0011 -52903.7383 308.4794 -88112.7394 -52726.6699 309.8208 -12405.8243 -149.7107 457108.8901 6.9514 5.2042 SMD 1356600 -15.6247 -7.92673 -7.88139 0 0 -106.514 PRESSURE: 1356600 -11273.4 -190.255 -824.005 -190.255 -11751.3 -393.473 -812.759 -412.197 -13420.4 GPRESSURE: 1356600 648.269 -234.685 -399.701 -213.028 412.309 -166.752 -329.188 -120.756 -1540.99 PRESSAVG: 1356600 576.607 -61.4871 -57.5818 -61.4871 767.483 6.7138 -43.5667 -19.0097 -1330.01 GPRESSAVG: 1356600 571.031 -72.1865 -53.0692 -60.9748 772.495 4.50929 -49.1982 -10.4587 -1331.31 ENERGY: 1356600 6314.0090 12315.6678 5037.7070 255.8275 -113431.8231 1358.7733 1.8685 0.0000 35252.0605 -52895.9097 308.8566 -88147.9701 -52714.8545 309.4670 -12148.3583 -160.1364 456600.9416 4.6927 4.0728 SMD 1356700 -15.3899 -8.04606 -7.52757 0 0 -229.777 PRESSURE: 1356700 -11498.7 -102.808 -211.399 -102.808 -11636 204.505 -200.093 187.016 -13519 GPRESSURE: 1356700 591.372 -104.136 -291.045 -182.578 595.82 64.1794 -100.461 73.8385 -1460.3 PRESSAVG: 1356700 645.583 -41.6687 -60.9385 -41.6687 588.917 -23.0684 -49.1207 -38.6737 -1257.47 GPRESSAVG: 1356700 650.908 -39.4336 -54.3017 -25.3421 595.393 -18.9924 -43.5011 -41.8781 -1255.86 ENERGY: 1356700 6315.6313 12310.8207 5056.6869 255.3980 -113356.9775 1269.5143 1.8827 0.0000 35275.2388 -52871.8047 309.0597 -88147.0435 -52684.3911 309.0980 -12217.8959 -91.0370 455910.0185 -7.6566 -3.1868 SMD 1356800 -15.1835 -8.20341 -7.47646 0 0 -247.88 PRESSURE: 1356800 -11659.7 196.436 -298.415 196.436 -11703.8 333.369 -293.41 313.902 -13529.8 GPRESSURE: 1356800 484.259 152.267 -58.1625 -32.0146 717.561 19.1006 -175.582 -83.9325 -1170.14 PRESSAVG: 1356800 593.862 19.2926 4.60976 19.2926 644.001 45.6544 13.2054 26.4077 -1301.45 GPRESSAVG: 1356800 593.259 16.5606 0.336485 10.6746 640.035 44.9337 5.6919 21.5496 -1297.61 ENERGY: 1356800 6312.3597 12403.2433 5013.1431 238.9258 -113139.2929 1169.2519 1.0829 0.0000 35128.4688 -52872.8175 307.7738 -88001.2863 -52694.5085 309.0585 -12297.7598 10.5590 455824.4094 -21.1956 -21.4373 SMD 1356900 -15.233 -8.13951 -7.65389 0 0 -186.591 PRESSURE: 1356900 -11762.7 115.173 292.159 115.173 -12165.5 106.682 300.102 80.0693 -13795.4 GPRESSURE: 1356900 618.072 131.648 118.432 -14.805 388.307 67.5664 81.9994 -164.621 -1576.48 PRESSAVG: 1356900 658.546 -35.5738 -40.4537 -35.5738 690.851 19.1673 -35.5602 -2.88695 -1243.76 GPRESSAVG: 1356900 657.394 -36.0158 -47.7182 -29.0147 686.151 35.7588 -27.523 -8.61006 -1242.85 ENERGY: 1356900 6442.8909 12198.0995 5057.1446 239.7046 -113071.5407 980.0949 2.2200 0.0000 35347.7930 -52803.5932 309.6954 -88151.3863 -52618.2418 309.7738 -12574.5456 -190.0324 455108.4137 35.2139 33.5659 SMD 1357000 -15.2223 -7.68705 -7.84853 0 0 -119.32 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1357000 -11238.2 449.848 332.612 449.848 -12156.9 54.9292 338.429 43.9093 -13040.1 GPRESSURE: 1357000 885.77 279.115 138.828 377.613 508.406 -33.9924 121.971 61.3989 -1154.11 PRESSAVG: 1357000 752.287 9.61541 115.123 9.61541 509.698 1.9696 120.814 -18.489 -1248.94 GPRESSAVG: 1357000 744.795 15.691 114.142 7.42405 516.323 -12.7025 111.366 -10.6572 -1259.27 TIMING: 1357000 CPU: 2243.36, 0.022841/step Wall: 2243.36, 0.022841/step, 37.4465 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1357000 6446.5754 12313.5625 5037.4407 250.9161 -113312.8950 1214.0038 0.9834 0.0000 35179.7086 -52869.7045 308.2227 -88049.4131 -52693.3909 310.1351 -12145.0748 80.0227 454952.9868 4.3469 0.6172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1357000 WRITING COORDINATES TO DCD FILE AT STEP 1357000 WRITING COORDINATES TO RESTART FILE AT STEP 1357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1357000 FINISHED WRITING RESTART VELOCITIES SMD 1357100 -15.2524 -8.16968 -7.90355 0 0 -100.554 PRESSURE: 1357100 -11391.7 349.432 239.745 349.432 -11757.3 -313.292 254.476 -316.242 -13085.9 GPRESSURE: 1357100 1008.4 192.382 -74.7788 46.5931 662.666 -116.649 133.262 -17.7774 -956.941 PRESSAVG: 1357100 754.917 20.9104 72.9401 20.9104 566.353 -57.6723 86.4478 -66.4915 -1306.21 GPRESSAVG: 1357100 763.06 25.0051 78.4044 15.4748 560.773 -59.9447 100.597 -58.4105 -1301.53 ENERGY: 1357100 6374.2273 12148.7908 5054.9490 263.5329 -113060.7350 1084.5834 0.9535 0.0000 35316.2211 -52817.4770 309.4188 -88133.6981 -52625.3232 309.5085 -12078.2824 238.0421 456093.0477 5.0190 7.4346 SMD 1357200 -15.4105 -8.48152 -8.21153 0 -0 6.09074 PRESSURE: 1357200 -11158.5 41.6308 -136.316 41.6308 -12051.8 -420.255 -123.884 -435.172 -13132 GPRESSURE: 1357200 978.856 -109.831 -252.594 -91.3591 382.365 -179.065 -115.018 -206.19 -1279.46 PRESSAVG: 1357200 760.602 -9.51263 -59.5317 -9.51263 556.593 -127.232 -46.8272 -138.452 -1314.32 GPRESSAVG: 1357200 757.81 -15.2082 -59.6185 -7.35987 564.243 -127.017 -48.8157 -134.861 -1309.93 ENERGY: 1357200 6385.2808 12309.5418 5000.5668 251.9170 -113264.4968 1185.7966 1.5984 0.0000 35311.7524 -52818.0431 309.3796 -88129.7955 -52625.1335 309.5100 -12114.1118 27.2551 455515.2091 0.9582 4.0425 SMD 1357300 -15.4289 -8.63193 -8.18061 0 0 -4.99978 PRESSURE: 1357300 -11801.8 -177.469 241.794 -177.469 -11805.5 -446.967 245.293 -456.52 -13001.4 GPRESSURE: 1357300 493.715 -130.221 206.935 -148.763 548.186 -162.22 82.1757 -13.1454 -1021.49 PRESSAVG: 1357300 705.369 -28.4536 -51.0558 -28.4536 614.461 -13.0459 -47.1475 -27.0247 -1245.35 GPRESSAVG: 1357300 704.825 -34.6211 -42.7634 -22.4465 610.175 -17.9161 -43.6823 -21.109 -1250.9 ENERGY: 1357300 6351.8292 12211.9964 5006.5310 235.7738 -113226.0099 1228.5266 1.5637 0.0000 35342.5779 -52847.2114 309.6497 -88189.7893 -52658.0726 309.9792 -12202.8894 6.8026 456250.4637 24.8277 21.3669 SMD 1357400 -15.1633 -8.0304 -7.44531 0 0 -260.786 PRESSURE: 1357400 -11284.4 -201.991 87.264 -201.991 -11629.4 -163.78 91.0047 -177.752 -13092.2 GPRESSURE: 1357400 1031.88 -86.1936 90.3211 -206.22 654.047 -32.8244 -48.4433 -62.6681 -847.118 PRESSAVG: 1357400 649.708 -67.1498 -29.5466 -67.1498 559.273 -135.472 -21.6578 -145.418 -1230.56 GPRESSAVG: 1357400 649.254 -61.1669 -36.0584 -69.5272 559.757 -122.356 -27.6734 -160.481 -1231.55 ENERGY: 1357400 6324.9864 12192.2105 4977.1744 264.9314 -113540.7946 1389.2979 1.4069 0.0000 35661.1975 -52729.5896 312.4412 -88390.7872 -52535.5924 309.5432 -12001.9941 279.6026 456747.3774 -7.1922 -7.5119 SMD 1357500 -15.0352 -7.81435 -7.5082 0 0 -239.286 PRESSURE: 1357500 -11558.5 109.019 258.908 109.019 -11365.4 -213.748 267.33 -241.312 -13380.9 GPRESSURE: 1357500 656.084 69.8744 360.579 83.1838 760.734 -256.643 168.929 -145.367 -1297.58 PRESSAVG: 1357500 622.276 -103.524 -53.8044 -103.524 706.394 5.12444 -46.1249 -14.7078 -1271.15 GPRESSAVG: 1357500 628.402 -116.681 -56.4492 -103.689 701.641 1.06167 -45.1167 -22.4444 -1270.04 ENERGY: 1357500 6441.7421 12267.4861 4943.8863 252.9019 -113257.1229 1253.3285 2.2602 0.0000 35380.5242 -52714.9937 309.9821 -88095.5178 -52532.8962 310.3367 -12101.5846 39.7472 455796.5744 19.1725 20.0002 SMD 1357600 -15.2043 -7.94869 -7.68211 0 0 -179.218 PRESSURE: 1357600 -11964.4 139.398 382.057 139.398 -11865.8 119.07 382.338 93.6575 -14184.5 GPRESSURE: 1357600 561.04 -6.47742 249.584 85.8383 532.98 86.4436 200.469 90.4368 -1865.79 PRESSAVG: 1357600 620.484 25.0126 -3.93724 25.0126 671.619 7.38216 2.20813 -16.4175 -1287.95 GPRESSAVG: 1357600 617.973 37.8963 -1.2427 22.3312 678.722 3.285 1.20086 -15.2976 -1290.13 ENERGY: 1357600 6383.9445 12314.3550 4962.2565 230.4346 -113201.3755 1090.9190 2.2946 0.0000 35371.8519 -52845.3194 309.9062 -88217.1713 -52656.8057 310.6741 -12671.5745 -257.2554 456265.5557 1.3837 2.1878 SMD 1357700 -15.6813 -8.1506 -8.20542 0 -0 2.23168 PRESSURE: 1357700 -11900.3 16.3311 183.68 16.3311 -11146.6 6.36567 181.79 -27.853 -13255.6 GPRESSURE: 1357700 615 131.499 270.875 85.9405 953.517 63.0367 36.5555 -65.5332 -1288.1 PRESSAVG: 1357700 668.546 -14.4353 36.2587 -14.4353 665.128 24.5397 34.6004 -4.05309 -1284.88 GPRESSAVG: 1357700 668.628 -20.9113 37.8679 -13.5901 650.961 25.9416 35.43 5.95142 -1283.51 ENERGY: 1357700 6381.0882 12201.2737 5025.4561 232.8068 -113119.5371 1064.2717 2.7678 0.0000 35368.3957 -52843.4770 309.8759 -88211.8727 -52660.5958 310.7230 -12100.8298 93.4737 455622.4274 16.2633 12.0262 SMD 1357800 -15.5352 -8.11954 -8.0493 0 0 -52.3541 PRESSURE: 1357800 -11543.3 -256.737 22.678 -256.737 -11219.2 -134.902 32.2743 -163.48 -13095.6 GPRESSURE: 1357800 531.489 -125.414 38.8734 -223.445 808.128 -177.064 44.4419 -175.48 -1435.74 PRESSAVG: 1357800 528.275 -19.7638 75.7476 -19.7638 567.951 -67.1381 80.6971 -99.337 -1207.18 GPRESSAVG: 1357800 516.955 -17.5902 80.5994 -13.7947 576.364 -65.5752 85.0051 -94.7483 -1210.69 ENERGY: 1357800 6436.9341 12208.2176 5010.8637 233.9840 -113149.1403 1155.0559 2.2925 0.0000 35189.6390 -52912.1534 308.3097 -88101.7924 -52731.8475 310.3712 -11952.7055 -32.0407 456100.2745 -36.9847 -39.1251 SMD 1357900 -15.7981 -7.79941 -8.26102 0 -0 20.8495 PRESSURE: 1357900 -12067.8 -107.757 -247.743 -107.757 -12106.2 3.78654 -243.972 -18.0045 -13419.4 GPRESSURE: 1357900 351.997 -66.3092 -5.96886 -157.394 446.484 -149.531 -181.569 -277.552 -1552.68 PRESSAVG: 1357900 559.463 -36.9939 -43.2754 -36.9939 632.438 -8.35279 -35.8264 -29.9632 -1222.26 GPRESSAVG: 1357900 567.634 -34.0651 -47.7071 -38.7146 638.248 -13.0826 -38.2044 -37.681 -1211.3 ENERGY: 1357900 6416.7503 12195.9679 4978.7263 250.3692 -113367.0273 1234.5721 1.6021 0.0000 35389.2536 -52899.7859 310.0586 -88289.0395 -52709.1619 309.6895 -12531.1396 -251.4002 456253.1874 -10.1211 -1.8071 SMD 1358000 -15.5735 -7.74109 -8.2419 0 -0 13.8595 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1358000 -11654.2 71.1471 -261.248 71.1471 -11334 -539.643 -251.834 -562.516 -12587.2 GPRESSURE: 1358000 726.699 -64.3246 -349.309 88.445 1077.69 -241.552 -143.805 -309.475 -932.158 PRESSAVG: 1358000 492.46 6.56889 -131.9 6.56889 698.182 -36.6419 -125.258 -58.5116 -1068.27 GPRESSAVG: 1358000 490.265 2.88059 -134.726 10.7184 699.824 -44.6624 -131.719 -51.8001 -1068.91 TIMING: 1358000 CPU: 2266.26, 0.0229037/step Wall: 2266.26, 0.0229037/step, 37.543 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1358000 6444.1575 12240.6447 5034.5262 234.0872 -113446.5239 1281.5831 3.5548 0.0000 35280.9467 -52927.0237 309.1097 -88207.9704 -52743.6944 309.7494 -11858.4499 290.7422 455640.9164 40.7916 40.3943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1358000 WRITING COORDINATES TO DCD FILE AT STEP 1358000 WRITING COORDINATES TO RESTART FILE AT STEP 1358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1358000 FINISHED WRITING RESTART VELOCITIES SMD 1358100 -15.4345 -8.23026 -8.32484 0 -0 42.326 PRESSURE: 1358100 -12030.1 -83.0653 -304.467 -83.0653 -11395.3 -84.8572 -292.757 -120.998 -13080.4 GPRESSURE: 1358100 291.223 -115.412 -366.928 -43.2252 856.239 46.1507 -227.194 -93.0691 -986.394 PRESSAVG: 1358100 490.03 -110.041 -119.044 -110.041 638.395 -168.119 -109.94 -198.926 -1251.97 GPRESSAVG: 1358100 489.213 -107.456 -119.882 -113.119 632.885 -151.671 -108.539 -195.238 -1262.86 ENERGY: 1358100 6395.6551 12259.4676 4925.4121 256.1578 -113373.7919 1183.2248 4.1538 0.0000 35462.7429 -52886.9778 310.7025 -88349.7207 -52703.6470 309.9260 -12168.5860 53.6892 455604.5217 -41.1829 -46.9203 SMD 1358200 -14.8589 -8.07712 -7.93309 0 0 -94.1139 PRESSURE: 1358200 -11915.1 -74.3465 -248.682 -74.3465 -11732.2 103.921 -246.461 67.6538 -13392.4 GPRESSURE: 1358200 487.582 60.6947 -207.785 -41.4342 605.787 230.016 -271.266 -116.648 -1240.99 PRESSAVG: 1358200 535.659 -58.2434 -105.841 -58.2434 761.058 -132.475 -99.8829 -170.948 -1166.67 GPRESSAVG: 1358200 542.635 -55.8597 -107.371 -66.2288 757.127 -136.17 -95.2961 -165.706 -1155.38 ENERGY: 1358200 6397.7155 12277.3490 5000.3846 240.5735 -113380.0706 1274.4449 4.0077 0.0000 35265.3457 -52920.2498 308.9730 -88185.5955 -52730.6547 309.3914 -12346.5977 -49.2072 455820.7157 43.3487 48.1287 SMD 1358300 -14.5668 -7.92874 -7.28767 0 0 -318.676 PRESSURE: 1358300 -11246.2 -62.3499 -72.0487 -62.3499 -11764.3 3.52864 -55.6086 -31.4025 -13875.1 GPRESSURE: 1358300 897.97 136.802 -233.271 -182.861 696.201 -220.789 -150.769 -245.942 -1657.3 PRESSAVG: 1358300 657.691 -3.91347 -102.91 -3.91347 677.704 -36.9349 -91.9741 -73.3304 -1327.36 GPRESSAVG: 1358300 664.323 -17.0871 -94.2341 5.17309 674.246 -41.8749 -98.6705 -88.755 -1331.83 ENERGY: 1358300 6441.1625 12148.6376 4991.4737 244.2654 -113468.3891 1296.1403 3.7279 0.0000 35437.9165 -52905.0651 310.4850 -88342.9815 -52721.5952 310.3081 -12295.1944 -21.0417 456035.6283 2.6791 2.2447 SMD 1358400 -14.7718 -8.10601 -7.23662 0 0 -336.758 PRESSURE: 1358400 -11573.4 122.738 3.37945 122.738 -11714.2 -158.318 18.9589 -186.249 -13836.7 GPRESSURE: 1358400 604.962 218.504 -126.13 86.9461 885.883 -176.147 17.6895 -226.203 -1480.03 PRESSAVG: 1358400 684.215 -35.6822 -95.2352 -35.6822 689.813 91.2132 -78.2195 58.3755 -1432.42 GPRESSAVG: 1358400 677.143 -18.1693 -97.3861 -37.4185 696.761 89.9517 -69.5469 58.1076 -1444.21 ENERGY: 1358400 6560.1100 12333.8334 5031.0951 253.8700 -113369.5245 1339.7317 4.3171 0.0000 34942.7237 -52903.8435 306.1464 -87846.5672 -52722.0451 308.8239 -12374.7474 3.6052 455984.8632 -19.4634 -23.4348 SMD 1358500 -14.9976 -8.32762 -7.48248 0 0 -251.696 PRESSURE: 1358500 -12114.4 -227.509 -111.132 -227.509 -11292.8 -218.571 -99.9494 -239.987 -13985.4 GPRESSURE: 1358500 272.166 -178.756 -54.1989 -278.1 592.017 -54.5681 -148.174 -85.979 -1580.32 PRESSAVG: 1358500 729.266 -21.5727 -38.5498 -21.5727 727.354 65.7413 -26.7085 40.5937 -1388.73 GPRESSAVG: 1358500 726.523 -23.1059 -38.5593 -24.1954 722.481 69.0212 -36.3202 51.5662 -1378.41 ENERGY: 1358500 6365.8805 12254.1302 4950.5100 248.8974 -112971.5481 937.7817 2.2884 0.0000 35422.1910 -52789.8689 310.3472 -88212.0599 -52604.4506 310.1230 -12464.2008 -238.7116 455939.1178 22.6295 23.5297 SMD 1358600 -15.2907 -7.89589 -7.94383 0 0 -91.7707 PRESSURE: 1358600 -11716.2 -230.963 -227.19 -230.963 -11636.2 355.34 -217.637 329.885 -13972 GPRESSURE: 1358600 381.326 41.5415 11.739 -75.9801 657.477 349.47 -83.0491 150.142 -1764.76 PRESSAVG: 1358600 677.082 33.4181 -130.893 33.4181 731.002 23.513 -121.304 0.317204 -1443.71 GPRESSAVG: 1358600 676.834 29.0296 -130.555 36.423 730.347 24.0684 -116.989 -8.50135 -1437.99 ENERGY: 1358600 6374.4092 12366.0393 5001.8584 248.4144 -113438.9411 1252.9427 2.3826 0.0000 35390.0467 -52802.8477 310.0656 -88192.8944 -52615.8584 310.5705 -12441.4763 -241.9858 456074.0857 -11.8744 -10.2703 SMD 1358700 -15.5368 -7.30722 -8.22791 0 -0 6.5699 PRESSURE: 1358700 -11439 -349.867 -289.924 -349.867 -11543.5 -14.1318 -275.967 -45.1654 -13356.8 GPRESSURE: 1358700 735.553 -211.279 -119.184 -43.9056 899.457 100.838 -143.186 153.638 -1099.06 PRESSAVG: 1358700 671.733 -12.0399 -36.5402 -12.0399 650.784 -37.0431 -24.9415 -65.687 -1399.16 GPRESSAVG: 1358700 665.185 -3.70205 -30.7649 -12.2868 659.181 -47.9713 -22.0497 -68.9104 -1395.06 ENERGY: 1358700 6482.2940 12332.7971 5014.1951 251.3345 -113393.0145 1293.4445 3.5835 0.0000 35284.4220 -52730.9440 309.1402 -88015.3660 -52545.5038 310.2289 -12113.1026 178.6512 456634.2667 -25.5475 -23.5649 SMD 1358800 -15.6094 -7.95606 -8.19747 0 0 -4.35357 PRESSURE: 1358800 -11451.2 -86.9724 -39.183 -86.9724 -11916.3 -214.167 -32.809 -238.18 -13599.5 GPRESSURE: 1358800 665.581 82.5773 -58.2929 121.315 525.9 87.1272 -19.4486 -109.152 -1471.48 PRESSAVG: 1358800 743.687 -123.555 -13.732 -123.555 738.441 -38.101 -2.65314 -66.1139 -1438.84 GPRESSAVG: 1358800 750.006 -134.172 -22.142 -117.43 728.204 -22.5209 0.292238 -56.3071 -1446.62 ENERGY: 1358800 6434.7211 12299.4933 5092.4399 238.2667 -113455.7217 1207.0543 3.7869 0.0000 35447.7451 -52732.2142 310.5711 -88179.9593 -52553.5697 311.0501 -12322.3430 -93.3348 455826.2751 14.4288 10.5289 SMD 1358900 -14.7531 -8.07912 -8.24137 0 -0 10.5512 PRESSURE: 1358900 -11162.3 -209.219 -230.135 -209.219 -11108.2 142.778 -221.996 128.702 -13130.2 GPRESSURE: 1358900 730.48 -162.215 -124.444 -1.14236 1083.21 224.825 -33.3098 158.462 -1082.69 PRESSAVG: 1358900 840.841 -70.4465 -62.0353 -70.4465 644.622 -20.4863 -54.7779 -37.4033 -1458.31 GPRESSAVG: 1358900 828.413 -65.3516 -60.6124 -78.8711 648.774 -32.133 -66.913 -35.8499 -1462.28 ENERGY: 1358900 6331.2927 12356.0357 4971.2526 250.8576 -113367.5835 1296.4490 3.0621 0.0000 35430.6774 -52727.9563 310.4216 -88158.6337 -52544.2420 310.8879 -11800.2236 243.6653 456417.5526 9.0497 4.9679 SMD 1359000 -14.8897 -8.38132 -7.78659 0 0 -147.785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1359000 -11543.4 -23.2276 193.096 -23.2276 -11459.8 -199.001 205.381 -218.356 -13391.4 GPRESSURE: 1359000 715.389 -69.5916 213.551 4.50315 542.725 -134.333 221.888 -199.841 -1492.48 PRESSAVG: 1359000 817.366 -41.7087 43.9488 -41.7087 705.643 47.0425 55.128 30.5576 -1470.96 GPRESSAVG: 1359000 824.045 -36.4928 52.2309 -47.8618 705.232 54.5778 58.023 22.831 -1463.9 TIMING: 1359000 CPU: 2289.05, 0.0227873/step Wall: 2289.05, 0.0227873/step, 37.3458 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1359000 6344.7205 12254.1277 5055.0876 273.5136 -113524.5999 1490.7567 2.0387 0.0000 35428.9475 -52675.4075 310.4064 -88104.3550 -52487.1219 310.8125 -12131.5393 -78.1233 457239.5790 17.3491 21.7914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1359000 WRITING COORDINATES TO DCD FILE AT STEP 1359000 WRITING COORDINATES TO RESTART FILE AT STEP 1359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1359000 FINISHED WRITING RESTART VELOCITIES SMD 1359100 -14.6796 -8.34708 -7.34715 0 0 -300.793 PRESSURE: 1359100 -11448.8 -606.734 -160.041 -606.734 -11510.5 89.237 -144.087 64.1697 -13301 GPRESSURE: 1359100 657.313 -158.225 -0.452481 -190.587 782.615 252.686 -127.061 170.392 -1229.98 PRESSAVG: 1359100 661.903 -57.8515 65.2626 -57.8515 640.855 24.7338 79.1223 4.17857 -1323.76 GPRESSAVG: 1359100 671.133 -67.1536 66.3534 -57.2433 644.196 27.0171 82.1018 16.6394 -1327.9 ENERGY: 1359100 6386.7807 12322.4972 5049.0264 266.5711 -113399.0391 1266.7865 2.9835 0.0000 35445.6695 -52658.7241 310.5529 -88104.3936 -52475.8283 310.5649 -12086.7653 69.9833 456963.5032 -7.0011 -4.1899 SMD 1359200 -14.8242 -7.81781 -7.69301 0 0 -180.988 PRESSURE: 1359200 -11236 -331.802 143.952 -331.802 -11141.4 -314.313 152.787 -330.533 -12818.5 GPRESSURE: 1359200 1106.98 -250.426 25.4863 -46.0495 1110.65 -115.812 111.766 -88.2931 -1065.43 PRESSAVG: 1359200 638.742 -159.851 27.8917 -159.851 566.716 63.0924 40.1722 42.2136 -1300.38 GPRESSAVG: 1359200 636.399 -152.471 19.121 -146.817 561.744 57.6249 40.4838 39.0896 -1290.29 ENERGY: 1359200 6400.6126 12306.4560 5004.8638 266.3570 -113131.8423 1296.2303 1.6532 0.0000 35142.3255 -52713.3439 307.8952 -87855.6693 -52528.9921 309.7798 -11731.9968 384.0691 456301.0016 -31.6392 -30.7169 LDB: ============= START OF LOAD BALANCING ============== 2301.25 LDB: ============== END OF LOAD BALANCING =============== 2301.25 SMD 1359300 -15.0176 -8.10017 -7.69645 0 0 -180.142 PRESSURE: 1359300 -11701.2 -146.749 197.771 -146.749 -11965.6 -294.989 199.837 -304.755 -12931.9 GPRESSURE: 1359300 698.549 -326.12 -7.21984 -32.7377 495.785 -105.069 27.2443 91.1989 -1160.99 PRESSAVG: 1359300 564.674 48.7206 -64.769 48.7206 639.374 -71.8163 -57.3355 -82.6413 -1215.52 GPRESSAVG: 1359300 559.41 48.6694 -67.0773 34.87 655.504 -66.6037 -65.7044 -71.889 -1213.53 ENERGY: 1359300 6495.7161 12215.1213 4996.5748 246.1846 -113417.3504 1480.1512 0.7583 0.0000 35224.8544 -52757.9896 308.6183 -87982.8441 -52577.9153 310.5051 -12199.5836 11.1163 456770.9964 -3.8241 0.4612 LDB: ============= START OF LOAD BALANCING ============== 2303.55 LDB: TIME 2303.55 LOAD: AVG 1.51882 MAX 1.60056 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23354 LDB: TIME 2303.55 LOAD: AVG 1.51882 MAX 1.5903 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23354 LDB: ============== END OF LOAD BALANCING =============== 2303.55 SMD 1359400 -15.2354 -8.11661 -7.45833 0 0 -263.212 PRESSURE: 1359400 -12304 167.392 -130.567 167.392 -11672.1 -50.3436 -124.009 -52.0349 -13193.1 GPRESSURE: 1359400 384.441 60.6167 -264.144 225.628 920.505 163.254 -116.37 99.8583 -1413.63 PRESSAVG: 1359400 542.311 40.7692 -109.268 40.7692 747.647 -46.6822 -104.362 -54.7757 -1260.8 GPRESSAVG: 1359400 551.158 28.6257 -110.912 46.0369 748.469 -44.2366 -91.7834 -61.7107 -1276.65 ENERGY: 1359400 6448.9190 12276.2873 5052.1848 241.3788 -113809.8315 1468.8645 1.1769 0.0000 35572.1800 -52748.8402 311.6613 -88321.0202 -52565.0077 311.1320 -12389.7053 -36.2276 456030.6072 9.7193 7.6605 SMD 1359500 -14.9357 -7.76232 -7.39553 0 0 -285.376 PRESSURE: 1359500 -11822.4 -21.827 -209.322 -21.827 -12300.6 -128.283 -204.916 -123.403 -13462.8 GPRESSURE: 1359500 345.357 -19.7977 -187.348 -175.291 225.267 -109.969 -149.771 170.858 -1248.8 PRESSAVG: 1359500 537.641 1.10073 -130.876 1.10073 694.2 -0.972585 -124.498 0.960498 -1197.41 GPRESSAVG: 1359500 534.307 12.3945 -126.308 -0.711602 684.375 -8.29313 -127.658 1.26119 -1192.6 ENERGY: 1359500 6341.7631 12308.9382 5018.3674 246.1687 -112977.3547 983.6374 0.7972 0.0000 35251.3691 -52826.3136 308.8506 -88077.6827 -52639.2636 310.7134 -12528.5917 -226.0580 457797.1944 11.4772 8.6949 SMD 1359600 -15.2777 -8.097 -7.11629 0 0 -382.728 PRESSURE: 1359600 -11698.9 -99.0725 -266.645 -99.0725 -11732.9 -86.3636 -263.564 -83.7332 -13354.6 GPRESSURE: 1359600 494.506 -197.111 -418.242 -126.688 560.007 37.3343 -223.257 20.4648 -1286.6 PRESSAVG: 1359600 552.442 -10.4261 -169.269 -10.4261 518.481 29.6657 -164.806 29.9102 -1158.23 GPRESSAVG: 1359600 552.215 -17.5598 -176.661 -16.7306 511.469 30.5402 -151.428 22.9332 -1163.35 ENERGY: 1359600 6424.5341 12327.6281 5061.9263 246.4027 -113243.4359 1183.0761 0.2405 0.0000 35113.6851 -52885.9429 307.6443 -87999.6280 -52695.8338 308.9799 -12262.1200 -77.3610 456817.0652 -29.1020 -33.2235 SMD 1359700 -15.4887 -8.17348 -7.60961 0 0 -211.699 PRESSURE: 1359700 -12040.9 -105.721 225.831 -105.721 -12105.5 -201.602 224.738 -198.248 -13202.8 GPRESSURE: 1359700 517.064 -167.736 86.0096 -3.54541 177.53 -69.0822 11.0004 -162.516 -1346.27 PRESSAVG: 1359700 708.758 23.172 -127.781 23.172 605.368 -24.2205 -127.184 -19.9185 -1241.5 GPRESSAVG: 1359700 713.495 26.081 -117.29 28.7554 601.673 -18.2442 -145.858 -10.1582 -1241.27 ENERGY: 1359700 6489.5625 12319.1003 5059.5312 241.2724 -113307.6835 1190.6684 0.2939 0.0000 35209.4674 -52797.7874 308.4835 -88007.2547 -52615.0245 309.0848 -12449.7100 -217.2240 456610.5288 24.2098 24.6317 SMD 1359800 -15.502 -7.86611 -8.24881 0 -0 10.0096 PRESSURE: 1359800 -11726 -99.5505 -558.163 -99.5505 -11808.4 -536.458 -554.049 -540.365 -12842.3 GPRESSURE: 1359800 625.844 -267.857 -461.343 -51.8904 276.833 -181.646 -379.915 -137.419 -1122.15 PRESSAVG: 1359800 596.534 -53.3117 -170.617 -53.3117 547.114 -36.2481 -168.537 -35.6014 -1216.69 GPRESSAVG: 1359800 596.482 -47.0805 -164.189 -58.2573 554.958 -46.2781 -154.693 -48.3403 -1216.13 ENERGY: 1359800 6410.0481 12267.9598 5040.7279 240.4281 -113358.2590 1265.8826 0.7921 0.0000 35204.4337 -52927.9867 308.4394 -88132.4204 -52741.1502 309.6498 -12125.5649 -73.1572 456291.5280 -24.3467 -21.5618 SMD 1359900 -15.3114 -7.6182 -8.1158 0 0 -36.5475 PRESSURE: 1359900 -11435.6 215.322 -57.5279 215.322 -10910.9 -117.755 -53.2715 -119.895 -12825.9 GPRESSURE: 1359900 878.524 69.6758 -51.3566 86.026 1106.08 27.2905 65.972 85.8676 -822.687 PRESSAVG: 1359900 562.222 32.4618 -8.4573 32.4618 611.052 -74.0828 -5.33057 -74.7165 -1231.34 GPRESSAVG: 1359900 557.53 20.0976 -18.7067 34.7497 610.103 -64.8572 -2.10641 -68.0342 -1218.29 ENERGY: 1359900 6447.3463 12215.2394 5029.4427 247.4311 -113540.5645 1492.3781 1.4837 0.0000 35247.2841 -52859.9592 308.8148 -88107.2433 -52673.9866 309.9169 -11724.1297 387.3063 456265.0983 -19.3563 -16.8844 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1360000 -15.8093 -7.83658 -7.46858 0 0 -261.734 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1360000 -12259.9 192.725 397.973 192.725 -11560.2 296.198 408.118 283.405 -13355.5 GPRESSURE: 1360000 81.8506 -54.7887 140.155 155.117 709.989 94.7072 248.334 75.9132 -1428.85 PRESSAVG: 1360000 537.135 -9.123 -30.8264 -9.123 627.649 12.0216 -23.6498 8.99291 -1210.95 GPRESSAVG: 1360000 545.494 -9.51835 -33.1769 -2.11139 634.307 4.6379 -25.8112 8.1934 -1218.95 TIMING: 1360000 CPU: 2311.94, 0.0228906/step Wall: 2311.94, 0.0228906/step, 37.5089 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360000 6480.0775 12290.1063 5032.2325 239.3505 -113163.8222 1085.7698 2.2622 0.0000 35227.9936 -52806.0298 308.6458 -88034.0234 -52623.1858 309.3572 -12391.8928 -212.3361 456393.6587 -15.3881 -13.0501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1360000 WRITING COORDINATES TO DCD FILE AT STEP 1360000 WRITING COORDINATES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART VELOCITIES SMD 1360100 -15.3913 -8.35302 -7.27362 0 0 -329.811 PRESSURE: 1360100 -12507.6 -4.15263 -200.373 -4.15263 -11733 -573.544 -189.717 -592.527 -13061.2 GPRESSURE: 1360100 236.811 24.2973 -120.224 29.2641 648.468 -243.939 -101.216 -375.317 -1192.79 PRESSAVG: 1360100 610.112 -72.5253 -116.161 -72.5253 627.063 -5.8083 -106.008 -23.5862 -1154.08 GPRESSAVG: 1360100 602.392 -67.2114 -120.151 -78.2943 622.598 1.86202 -113.769 -27.2886 -1154.04 ENERGY: 1360100 6468.9249 12489.4302 5003.6644 251.2356 -113219.2674 1064.1284 2.3246 0.0000 35093.9476 -52845.6117 307.4713 -87939.5593 -52663.8432 310.2490 -12433.9139 -102.5051 454874.9521 27.6988 23.6488 SMD 1360200 -15.0283 -7.879 -7.42481 0 0 -277.636 PRESSURE: 1360200 -11906.4 329.096 -220.574 329.096 -12130.2 -217.676 -210.901 -242.691 -13152 GPRESSURE: 1360200 677.832 272.6 -60.0475 325.949 292.818 106.31 89.8292 -267.771 -1064.12 PRESSAVG: 1360200 627.873 -70.0119 -180.132 -70.0119 807.665 -65.547 -170.491 -88.491 -1265.97 GPRESSAVG: 1360200 623.943 -65.3263 -174.414 -69.7274 810.024 -65.1171 -157.376 -89.9357 -1267.48 ENERGY: 1360200 6441.9277 12330.1162 5013.9993 256.3997 -113784.5406 1263.2740 2.7496 0.0000 35606.2289 -52869.8452 311.9596 -88476.0741 -52681.2351 310.7299 -12396.1750 -31.1570 454576.6796 56.5228 55.4949 SMD 1360300 -14.9441 -7.50151 -7.67856 0 0 -189.832 PRESSURE: 1360300 -11801 3.61532 -90.7421 3.61532 -11381.7 -473.318 -87.2805 -486.924 -13206.2 GPRESSURE: 1360300 444.316 68.6514 73.5362 87.2113 585.546 -186.595 147.316 -49.4543 -1286.6 PRESSAVG: 1360300 555.117 31.5402 9.42918 31.5402 565.128 -189.749 17.7592 -207.856 -1238.69 GPRESSAVG: 1360300 559.694 22.4458 13.2339 36.0416 559.741 -189.786 9.54061 -194.72 -1240.92 ENERGY: 1360300 6479.1385 12347.9524 4990.9598 250.0968 -113351.6827 1052.8880 2.2711 0.0000 35324.6778 -52903.6984 309.4929 -88228.3762 -52720.9099 310.5748 -12129.6035 -85.5787 455319.9698 -39.4827 -40.4940 SMD 1360400 -15.1826 -7.9413 -8.09851 0 0 -44.2888 PRESSURE: 1360400 -11433.2 -410.386 -460.069 -410.386 -11172.1 -246.589 -458.976 -255.247 -12967.3 GPRESSURE: 1360400 942.287 -237.004 -267.077 -96.2569 1159.13 -134.821 -113.681 -30.7239 -952.076 PRESSAVG: 1360400 505.501 12.7034 53.2928 12.7034 657.923 -130.338 55.8778 -142.357 -1170.67 GPRESSAVG: 1360400 502.852 23.2616 56.6224 0.104658 664.927 -131.964 51.7489 -156.239 -1164.71 ENERGY: 1360400 6337.9752 12314.6494 4999.8516 252.6906 -113522.3868 1275.0149 1.4247 0.0000 35492.5675 -52848.2130 310.9638 -88340.7804 -52657.1426 310.8480 -11857.5616 383.1130 455159.8917 -2.4160 1.0228 SMD 1360500 -15.4586 -8.41052 -7.80143 0 0 -147.842 PRESSURE: 1360500 -12153.4 -347.279 -367.386 -347.279 -11702.9 -252.835 -367.277 -259.567 -13186.2 GPRESSURE: 1360500 382.565 -83.9566 -378.319 14.7953 368.282 -3.52183 -312.869 69.6185 -1220.07 PRESSAVG: 1360500 568.557 -50.748 -53.2295 -50.748 556.438 -56.1747 -53.8705 -62.1477 -1135.8 GPRESSAVG: 1360500 571.497 -49.4172 -55.457 -51.0329 559.687 -57.2464 -48.6106 -51.9422 -1135.4 ENERGY: 1360500 6448.6596 12372.6012 5012.7535 248.8687 -113637.2028 1294.7019 1.1586 0.0000 35569.1177 -52689.3416 311.6345 -88258.4593 -52504.3807 310.9508 -12347.4998 -156.4091 456614.8689 -3.6008 -1.4055 SMD 1360600 -15.2185 -8.25006 -7.60965 0 0 -214.813 PRESSURE: 1360600 -10955.8 -57.3417 -9.05723 -57.3417 -11786.1 88.8188 -7.31121 79.676 -12490.5 GPRESSURE: 1360600 1180.64 -116.872 -54.848 32.0033 655.201 -136.701 172.45 -0.712756 -838.365 PRESSAVG: 1360600 509.182 15.1458 -33.0079 15.1458 550.074 -20.2982 -28.2999 -28.3516 -1099.53 GPRESSAVG: 1360600 516.379 7.56981 -41.3223 21.4368 543.296 -23.8272 -21.7959 -38.4425 -1094.69 ENERGY: 1360600 6357.0523 12318.2020 5013.8065 238.7615 -113707.0258 1568.5557 1.3191 0.0000 35546.5877 -52662.7409 311.4371 -88209.3286 -52473.4056 310.8584 -11744.1170 332.4911 456504.8718 -13.4249 -11.6730 SMD 1360700 -14.9289 -7.93211 -7.90345 0 0 -113.096 PRESSURE: 1360700 -11620.9 -60.7758 -53.7609 -60.7758 -12053 -258.787 -52.8092 -277.923 -13226.6 GPRESSURE: 1360700 616.791 -189.925 130.083 -150.418 480.163 -122.675 17.4286 -350.527 -1338.71 PRESSAVG: 1360700 551.747 29.0022 -65.466 29.0022 634.009 -165.509 -63.6251 -181.254 -1191.7 GPRESSAVG: 1360700 546.926 20.6776 -56.311 23.6877 638.242 -171.143 -63.8627 -181.911 -1189.35 ENERGY: 1360700 6470.3526 12246.6804 4999.0117 251.4782 -113554.7350 1443.3636 2.7193 0.0000 35421.8946 -52719.2346 310.3446 -88141.1293 -52536.9394 311.1765 -12300.1509 -80.5848 456507.3909 -1.9828 -1.3937 SMD 1360800 -14.6795 -8.13095 -7.34354 0 0 -307.953 PRESSURE: 1360800 -11861.7 119.464 -18.3059 119.464 -12040.7 -311.892 -16.397 -331.656 -12785.8 GPRESSURE: 1360800 732.72 -18.1723 86.1171 -6.32693 533.489 -89.5718 -32.4134 -251.712 -904.006 PRESSAVG: 1360800 552.136 -41.0118 -75.8967 -41.0118 641.455 -124.952 -73.8043 -142.899 -1140.43 GPRESSAVG: 1360800 554.845 -42.5466 -78.0668 -38.2713 642.224 -117.621 -89.2473 -148.597 -1150.15 ENERGY: 1360800 6441.2138 12276.9969 4997.9974 246.9346 -113389.1661 1349.4521 1.9587 0.0000 35342.5262 -52732.0865 309.6492 -88074.6127 -52549.2309 310.4386 -12229.3952 120.7344 455147.5911 17.7205 15.6385 SMD 1360900 -15.0579 -7.77295 -7.60246 0 0 -218.351 PRESSURE: 1360900 -12093.6 4.88815 138.442 4.88815 -12308.7 -39.0498 127.983 -50.9559 -13346.1 GPRESSURE: 1360900 233.027 82.8812 253.506 -47.5024 154.813 -44.6503 65.5202 44.0422 -1505.6 PRESSAVG: 1360900 578.925 58.077 -42.4348 58.077 490.448 57.1054 -47.5375 42.3562 -1043.56 GPRESSAVG: 1360900 578.269 66.5442 -42.2629 57.4934 476.682 50.4993 -33.8121 51.4387 -1044.85 ENERGY: 1360900 6496.5592 12165.1676 4988.6852 249.5755 -113178.3670 1042.5777 2.2995 0.0000 35354.9032 -52878.5990 309.7577 -88233.5022 -52691.2250 310.4213 -12582.7718 -372.5878 455006.9010 8.6035 3.3677 SMD 1361000 -15.6732 -7.3526 -8.03345 0 0 -68.974 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1361000 -11892.9 -36.2037 17.7581 -36.2037 -11951 -80.1486 15.96 -90.971 -13685 GPRESSURE: 1361000 590.344 -120.741 72.0769 123.786 447.282 67.8139 24.729 -177.917 -1826.98 PRESSAVG: 1361000 591.952 18.8925 -145.035 18.8925 536.709 -67.956 -152.391 -81.8434 -1134.36 GPRESSAVG: 1361000 592.21 16.8606 -145.465 32.8692 536.638 -61.361 -162.552 -79.2832 -1130.15 TIMING: 1361000 CPU: 2334.99, 0.0230428/step Wall: 2334.99, 0.0230428/step, 37.7517 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1361000 6388.1729 12257.3761 5017.7552 255.7236 -113498.3696 1183.6538 0.3188 0.0000 35445.8220 -52949.5471 310.5542 -88395.3691 -52753.4917 309.4289 -12509.6538 -263.1190 456476.1787 -1.8985 -0.4351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1361000 WRITING COORDINATES TO DCD FILE AT STEP 1361000 WRITING COORDINATES TO RESTART FILE AT STEP 1361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1361000 FINISHED WRITING RESTART VELOCITIES SMD 1361100 -15.7885 -7.20392 -8.21963 0 0 -4.64453 PRESSURE: 1361100 -11358.1 -80.6621 -312.358 -80.6621 -11387.2 -316.575 -319.916 -323.378 -12418.4 GPRESSURE: 1361100 665.053 -95.6019 -16.5274 -60.9763 738.034 -14.2787 -187.016 -58.6068 -571.514 PRESSAVG: 1361100 502.666 -56.5889 -68.923 -56.5889 579.461 -65.6163 -71.3133 -72.3014 -1113.83 GPRESSAVG: 1361100 494.438 -54.2702 -69.3165 -54.8855 592.32 -71.9413 -57.6733 -68.2851 -1114.22 ENERGY: 1361100 6343.8566 12181.3025 5030.3679 266.4559 -113286.8760 1290.9982 1.1302 0.0000 35156.9980 -53015.7667 308.0238 -88172.7647 -52825.5532 309.2624 -11721.2440 277.1909 456338.8306 -10.5692 -9.1554 SMD 1361200 -15.7582 -7.14145 -8.24381 0 -0 3.40966 PRESSURE: 1361200 -11806.7 -166.124 -123.926 -166.124 -11091.1 -291.713 -124.63 -301.226 -13426.9 GPRESSURE: 1361200 606.675 -47.085 -220.434 -25.5468 907.958 -100.39 -8.94237 -184.907 -1208 PRESSAVG: 1361200 529.958 -87.4672 -81.9133 -87.4672 575.789 -176.929 -88.5295 -183.272 -1047.36 GPRESSAVG: 1361200 538.416 -79.0322 -72.5856 -98.8589 574.454 -162.093 -87.7456 -199.617 -1041.11 ENERGY: 1361200 6363.1286 12226.2493 5034.7850 234.6670 -113751.7501 1503.4620 1.1897 0.0000 35358.9482 -53029.3202 309.7931 -88388.2684 -52831.4673 308.9721 -12108.2343 102.2121 456901.7214 19.4635 23.9205 SMD 1361300 -16.1327 -7.46761 -7.93248 0 0 -105.094 PRESSURE: 1361300 -11204.1 -244.997 -62.0076 -244.997 -11001.3 -36.6911 -58.6206 -45.5756 -12836 GPRESSURE: 1361300 1071.79 -189.664 -245.725 -179.554 1025.14 -13.0573 -362.794 -54.4092 -1046.64 PRESSAVG: 1361300 514.163 -192.448 -108.152 -192.448 623.681 -178.966 -106.539 -188.185 -1150.01 GPRESSAVG: 1361300 519.98 -203.817 -102.553 -188.82 621.543 -191.958 -121.89 -179.792 -1156.72 ENERGY: 1361300 6423.3142 12287.0572 5022.5579 244.4564 -113440.5812 1258.7335 0.9819 0.0000 35238.0632 -52965.4169 308.7340 -88203.4802 -52784.7449 309.8720 -11680.4707 350.0971 456409.9157 -4.0548 -5.0651 SMD 1361400 -15.2498 -7.63118 -8.15348 0 0 -28.6659 PRESSURE: 1361400 -11416.4 -358.581 -237.602 -358.581 -11908.7 217.211 -236.245 200.372 -13408.4 GPRESSURE: 1361400 691.096 -104.733 -28.9996 -159.03 453.157 208.065 -317.496 122.487 -1455.65 PRESSAVG: 1361400 548.493 -237.572 -42.807 -237.572 549.84 -91.4045 -40.7173 -105.848 -1051.25 GPRESSAVG: 1361400 541.231 -237.171 -55.7023 -237.774 551.372 -86.228 -30.4989 -105.761 -1046.22 ENERGY: 1361400 6495.2848 12358.6642 4976.4521 264.2104 -113458.7620 1178.2943 1.2940 0.0000 35262.4492 -52922.1131 308.9476 -88184.5623 -52736.5907 309.0688 -12244.4985 -103.7981 455972.6728 15.6937 15.4595 SMD 1361500 -15.1675 -7.89233 -7.82408 0 0 -143.446 PRESSURE: 1361500 -12114.2 -627.012 -59.223 -627.012 -11848.7 -129.993 -46.998 -145.404 -13173.8 GPRESSURE: 1361500 356.577 -365.56 -117.328 -519.71 428.742 31.2111 -54.2973 -83.2998 -1441.89 PRESSAVG: 1361500 634.995 -286.1 -64.0131 -286.1 650.598 -70.3043 -56.6825 -88.0163 -1249.36 GPRESSAVG: 1361500 636.043 -275.644 -60.2876 -277.521 650.574 -72.7049 -63.1849 -86.644 -1246.7 ENERGY: 1361500 6418.7209 12268.5271 5064.2847 247.7639 -113541.7119 1487.6186 1.2436 0.0000 35166.9420 -52886.6112 308.1109 -88053.5532 -52695.2064 309.9540 -12378.8828 -218.8584 455673.5702 12.0792 13.3044 SMD 1361600 -15.1169 -7.7954 -7.48328 0 0 -262.184 PRESSURE: 1361600 -11515 -385.087 30.5492 -385.087 -11591.7 -65.2768 40.7793 -67.0564 -12443.3 GPRESSURE: 1361600 1021.26 -320.524 -17.4557 -269.111 853.486 16.3261 -80.3305 187.945 -712.159 PRESSAVG: 1361600 412.287 -196.49 34.0327 -196.49 611.65 -36.025 45.3455 -43.8247 -1056.92 GPRESSAVG: 1361600 405.436 -195.081 29.0144 -209.615 612.361 -35.9574 44.5206 -36.2565 -1066.88 ENERGY: 1361600 6419.3139 12373.3408 5038.6180 228.7087 -113568.4623 1359.6764 1.0346 0.0000 35260.4651 -52887.3047 308.9303 -88147.7698 -52702.5543 309.7680 -11849.9960 387.5278 455507.9168 -10.9956 -16.3616 SMD 1361700 -15.0862 -7.64043 -7.71525 0 0 -181.949 PRESSURE: 1361700 -12360.4 -219.884 -76.183 -219.884 -11795.4 19.3395 -65.447 9.26952 -13265.1 GPRESSURE: 1361700 -46.2627 -57.4884 -204.703 -88.3704 462.719 190.481 -225.119 -142.805 -1358.84 PRESSAVG: 1361700 443.398 -189.112 -62.4111 -189.112 652.301 38.974 -51.7863 33.0335 -1133.13 GPRESSAVG: 1361700 450.535 -190.067 -59.9589 -188.553 639.874 37.6199 -47.9343 25.8056 -1129.16 ENERGY: 1361700 6449.3459 12283.4039 4972.6467 241.7874 -113105.0759 1182.2446 1.7282 0.0000 35017.7028 -52956.2163 306.8033 -87973.9191 -52766.1470 309.8260 -12473.6412 -314.1280 457746.6990 -12.4766 -12.9154 SMD 1361800 -15.2987 -7.56268 -7.70573 0 0 -185.604 PRESSURE: 1361800 -11608.7 -304.409 191.184 -304.409 -10992.9 -352.25 207.245 -366.102 -12840.8 GPRESSURE: 1361800 845.448 -105.313 67.7597 -184.108 1056.56 -349.73 98.9652 -252.676 -915.439 PRESSAVG: 1361800 391.219 -84.2301 -77.8034 -84.2301 702.972 -167.142 -63.7238 -180.266 -1130.94 GPRESSAVG: 1361800 391.366 -86.2417 -77.239 -79.7828 705.898 -158.185 -65.0535 -186.273 -1130 ENERGY: 1361800 6375.7623 12269.8423 4989.8950 245.3515 -113444.3584 1379.6498 1.7313 0.0000 35274.7470 -52907.3791 309.0554 -88182.1261 -52715.8037 308.3437 -11814.1222 328.8563 455960.4586 -12.2514 -10.9113 SMD 1361900 -15.3851 -7.65999 -8.12423 0 0 -40.5644 PRESSURE: 1361900 -11851 -300.581 12.126 -300.581 -11040.7 173.731 26.9801 157.664 -13248.9 GPRESSURE: 1361900 438.925 -260.325 52.9845 -279.117 1047.16 -6.65405 -10.9153 78.1825 -1279.57 PRESSAVG: 1361900 481.845 -186.24 100.688 -186.24 761.2 -29.762 115.649 -41.4969 -1182.11 GPRESSAVG: 1361900 483.785 -186.716 93.065 -186.44 765.66 -50.8961 107.039 -26.7348 -1184.77 ENERGY: 1361900 6404.5912 12286.5881 4950.1543 241.5444 -113325.7593 1311.8128 4.2519 0.0000 35325.5417 -52801.2749 309.5004 -88126.8166 -52618.0666 308.9766 -12046.8563 68.8387 456080.6446 20.3100 21.5599 SMD 1362000 -15.15 -7.77018 -7.7443 0 0 -172.898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1362000 -11223.6 196.631 159.739 196.631 -10584.5 -80.5437 178.633 -96.8497 -13290.6 GPRESSURE: 1362000 1107.3 -249.73 3.40529 -5.30462 1264.53 -38.2719 120.549 -103.58 -1073.65 PRESSAVG: 1362000 538.445 -122.453 61.1847 -122.453 626.824 -70.1802 78.5914 -86.7168 -1230.14 GPRESSAVG: 1362000 537.507 -117.922 68.7052 -131.103 627.553 -49.8626 82.9652 -90.5104 -1234.52 TIMING: 1362000 CPU: 2358.11, 0.0231255/step Wall: 2358.11, 0.0231255/step, 37.8808 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1362000 6385.3597 12174.8075 4914.0750 217.9000 -113455.3927 1403.8256 2.4513 0.0000 35596.6307 -52760.3429 311.8755 -88356.9736 -52570.0531 310.4383 -11699.5667 432.7276 455678.7624 -21.6236 -23.1530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1362000 WRITING COORDINATES TO DCD FILE AT STEP 1362000 WRITING COORDINATES TO RESTART FILE AT STEP 1362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1362000 FINISHED WRITING RESTART VELOCITIES SMD 1362100 -15.0685 -8.22954 -7.43711 0 0 -279.963 PRESSURE: 1362100 -11907.9 80.9577 -38.4366 80.9577 -11241.2 178.792 -29.6615 163.324 -13701.9 GPRESSURE: 1362100 556.752 64.433 -191.241 116.734 736.588 88.4496 -107.852 -33.5394 -1631.47 PRESSAVG: 1362100 583.924 -2.10146 -9.15699 -2.10146 702.574 -104.223 5.28008 -122.237 -1190.31 GPRESSAVG: 1362100 574.78 -15.28 -11.517 3.04279 706.064 -114.235 12.8194 -117.56 -1179.21 ENERGY: 1362100 6491.1045 12113.2318 5020.2023 225.8284 -113164.8983 1232.4250 2.8307 0.0000 35410.9382 -52668.3374 310.2486 -88079.2756 -52478.3376 311.7457 -12283.6603 -112.7103 455840.8114 32.0643 33.8774 SMD 1362200 -15.0035 -8.23365 -7.7942 0 0 -156.259 PRESSURE: 1362200 -11323 90.1837 -11.3046 90.1837 -11217.5 231.45 -6.37428 221.073 -12358.4 GPRESSURE: 1362200 1078.24 16.6689 175.244 10.3168 1036.25 167.79 -33.6528 111.216 -545.437 PRESSAVG: 1362200 647.097 58.1415 85.303 58.1415 645.506 60.0586 91.1361 50.8789 -1203.33 GPRESSAVG: 1362200 639.211 67.6998 89.0035 58.8396 651.415 63.1353 83.1827 38.6754 -1212.32 ENERGY: 1362200 6412.0701 12270.8387 5044.2967 233.7745 -113328.1722 1371.0351 3.2106 0.0000 35355.0858 -52637.8606 309.7593 -87992.9464 -52452.0648 310.9157 -11632.9515 523.0160 454423.8342 29.7578 26.1034 SMD 1362300 -14.7603 -8.41976 -7.10112 0 0 -397.378 PRESSURE: 1362300 -11270 37.8021 79.403 37.8021 -11790.4 32.51 90.7964 25.9422 -13012.2 GPRESSURE: 1362300 787.393 65.2507 51.2041 -153.954 726.974 148.295 123.547 154.81 -1224.95 PRESSAVG: 1362300 670.507 13.5477 59.9019 13.5477 583.627 -12.0419 67.4677 -21.5031 -1197.09 GPRESSAVG: 1362300 673.128 1.76668 47.4575 15.9644 582.277 -10.4738 72.697 -20.3616 -1196.51 ENERGY: 1362300 6457.0296 12339.3460 5014.6578 229.0322 -113279.6502 1271.9211 1.6887 0.0000 35208.7557 -52757.2190 308.4772 -87965.9747 -52574.2708 310.6217 -12024.2087 96.4724 454539.0316 19.0156 19.6317 SMD 1362400 -14.7628 -8.18273 -7.27134 0 0 -338.592 PRESSURE: 1362400 -11367.2 -152.746 346.517 -152.746 -11650.1 -445.807 356.58 -459.304 -13033.2 GPRESSURE: 1362400 643.473 -107.16 258.554 -57.8347 706.278 -225.203 448.366 -212.863 -1022.6 PRESSAVG: 1362400 742.136 -29.1963 -25.2253 -29.1963 606.65 -8.82813 -13.9635 -20.4186 -1346.88 GPRESSAVG: 1362400 757.043 -23.5933 -12.4363 -33.5748 601.965 -16.3993 -26.1398 -9.68436 -1342.69 ENERGY: 1362400 6399.2949 12190.3518 4980.2695 231.1122 -113340.2643 1310.6377 2.7553 0.0000 35465.3627 -52760.4802 310.7255 -88225.8430 -52571.6540 310.2559 -12016.8586 109.0520 454774.5325 0.6357 5.4400 SMD 1362500 -15.0848 -7.82699 -7.99159 0 0 -88.7294 PRESSURE: 1362500 -11119.4 230.764 -86.5985 230.764 -11871.9 -186.492 -84.1232 -205.964 -13560.2 GPRESSURE: 1362500 789.858 93.4749 202.309 157.968 536.407 -82.3097 47.9943 -75.2298 -1158.36 PRESSAVG: 1362500 656.016 -32.4081 16.0092 -32.4081 557.399 -104.689 21.9568 -120.432 -1184.65 GPRESSAVG: 1362500 647.217 -32.2209 -0.0336088 -28.1917 549.027 -94.0268 31.8089 -127.407 -1178.9 ENERGY: 1362500 6402.8797 12284.7425 4991.0974 234.9956 -113267.6316 1299.3354 3.6473 0.0000 35247.8321 -52803.1014 308.8196 -88050.9335 -52616.3734 309.9695 -12183.8228 55.9687 455895.7504 9.5892 5.7797 SMD 1362600 -15.1085 -7.97128 -7.73316 0 0 -178.852 PRESSURE: 1362600 -11315 -67.657 -274.927 -67.657 -11568 -473.164 -276.76 -500.177 -12769.1 GPRESSURE: 1362600 877.614 -325.161 -141.752 -33.7862 704.184 -313.618 -31.0492 -207.539 -887.454 PRESSAVG: 1362600 693.547 -12.7383 47.5041 -12.7383 565.934 -13.2505 49.7769 -37.8048 -1282.43 GPRESSAVG: 1362600 691.958 -8.30031 61.476 -18.4579 574.143 -22.2683 48.5437 -34.5883 -1288.02 ENERGY: 1362600 6421.1207 12382.1228 4996.0130 254.2880 -113311.4683 1214.7164 3.9699 0.0000 35166.6039 -52872.6335 308.1079 -88039.2374 -52686.4968 309.4066 -11884.0411 231.4476 456529.1267 -7.6509 -7.3054 SMD 1362700 -15.5488 -7.56268 -7.82407 0 0 -147.619 PRESSURE: 1362700 -11111.2 -154.862 59.8763 -154.862 -11492.4 79.0161 62.0923 47.6751 -12938.3 GPRESSURE: 1362700 919.15 -407.101 57.8389 -119.014 689.117 -105.102 113.624 -55.0575 -1181.63 PRESSAVG: 1362700 810.34 -38.4686 118.004 -38.4686 484.436 -97.6796 121.213 -125.103 -1289.1 GPRESSAVG: 1362700 806.569 -36.4295 116.917 -36.5507 487.774 -92.3982 115.293 -125.175 -1288.28 ENERGY: 1362700 6308.6003 12055.9278 4932.3736 254.3102 -113348.9218 1413.8463 4.9607 0.0000 35428.7704 -52950.1325 310.4049 -88378.9030 -52758.9182 308.9964 -11847.3162 142.2112 456951.9679 1.8935 2.0227 SMD 1362800 -15.6776 -7.92278 -8.16395 0 0 -29.8937 PRESSURE: 1362800 -10992.5 -77.1801 211.63 -77.1801 -12194.7 263.385 211.023 237.241 -13307.2 GPRESSURE: 1362800 1199.1 -162.776 209.447 -208.721 134.812 30.3687 55.935 128.248 -1443.5 PRESSAVG: 1362800 736.079 -64.945 169.584 -64.945 407.853 -78.0947 171.997 -103.698 -1255.29 GPRESSAVG: 1362800 743.372 -67.2283 162.894 -68.4287 407.415 -79.2832 174.538 -109.215 -1260.44 ENERGY: 1362800 6369.3406 12224.7080 4956.7484 249.6507 -113201.7360 1207.9059 4.1356 0.0000 35160.4042 -53028.8426 308.0536 -88189.2468 -52843.3266 308.8114 -12164.8381 -36.5280 456167.9522 -37.1185 -36.5517 SMD 1362900 -15.6746 -7.59221 -8.54713 0 -0 102.875 PRESSURE: 1362900 -11827.5 -281.927 581.467 -281.927 -12162.3 82.7292 573.201 52.5654 -13841.7 GPRESSURE: 1362900 611.274 -292.767 327.025 -207.649 181.859 -121.155 201.13 -168.251 -1778.51 PRESSAVG: 1362900 762.516 -97.9163 28.8115 -97.9163 454.028 30.2967 23.1305 1.86134 -1208.35 GPRESSAVG: 1362900 767.194 -90.8199 32.7689 -93.1421 454.812 34.1909 26.3968 2.84055 -1205.41 ENERGY: 1362900 6391.6469 12116.9482 4987.2752 246.2570 -113170.2572 1149.4965 3.9228 0.0000 35308.3998 -52966.3108 309.3502 -88274.7106 -52786.4353 308.7346 -12610.4993 -328.4578 455829.4211 2.7318 5.5314 SMD 1363000 -15.6819 -7.86113 -7.97695 0 0 -95.55 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1363000 -11068.6 -186.662 64.4525 -186.662 -11911.6 -132.224 66.9211 -171.011 -13625.9 GPRESSURE: 1363000 1003.48 -59.8044 -173.56 -8.35074 317.336 8.75302 65.803 -160.1 -1396.41 PRESSAVG: 1363000 804.306 32.7427 175.702 32.7427 481.912 -117.55 173.418 -148.931 -1191.24 GPRESSAVG: 1363000 788.418 18.1117 179.129 38.3031 480.717 -124.635 178.526 -142.895 -1183.94 TIMING: 1363000 CPU: 2381.15, 0.0230362/step Wall: 2381.15, 0.0230362/step, 37.7281 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1363000 6321.6807 12254.3292 4995.4635 261.1225 -113333.4302 1360.7079 5.0048 0.0000 35190.5478 -52944.5739 308.3177 -88135.1217 -52753.0156 309.1298 -12202.0381 -25.1998 455721.5550 31.6596 28.3981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1363000 WRITING COORDINATES TO DCD FILE AT STEP 1363000 WRITING COORDINATES TO RESTART FILE AT STEP 1363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1363000 FINISHED WRITING RESTART VELOCITIES SMD 1363100 -15.5795 -7.96042 -7.4826 0 0 -267.635 PRESSURE: 1363100 -11356.3 144.284 -103.452 144.284 -12217.5 -260.646 -98.4585 -303.837 -13361.8 GPRESSURE: 1363100 669.857 242.284 -208.292 332.138 291.221 -121.561 -71.1848 -186.309 -1073.38 PRESSAVG: 1363100 775.845 -103.568 97.4736 -103.568 451.843 -148.672 101.126 -190.702 -1190.87 GPRESSAVG: 1363100 780.986 -97.4945 87.5591 -110.154 449.943 -147.485 100.687 -192.781 -1194.07 ENERGY: 1363100 6382.8389 12188.3022 4936.2331 253.5365 -113271.5178 1226.2188 7.5623 0.0000 35333.2615 -52943.5644 309.5681 -88276.8259 -52756.3982 309.5903 -12311.8763 -37.4334 456066.9254 12.2726 12.2874 SMD 1363200 -15.2645 -8.02938 -7.8933 0 0 -125.304 PRESSURE: 1363200 -11010.3 -404.169 300.896 -404.169 -11458.7 -42.8798 301.248 -85.7643 -12755.2 GPRESSURE: 1363200 972.786 -130.628 216.147 -193.813 744.306 232.898 207.964 -199.072 -715.667 PRESSAVG: 1363200 711.489 -31.1259 -22.3625 -31.1259 362.622 -73.1154 -18.312 -114.639 -1176.19 GPRESSAVG: 1363200 709.467 -22.8674 -13.4799 -30.2748 367.746 -72.263 -26.4854 -112.975 -1174.93 ENERGY: 1363200 6329.2347 12206.7573 4958.6770 276.5365 -113495.1317 1322.7973 5.8942 0.0000 35385.2088 -53010.0258 310.0232 -88395.2347 -52824.8150 309.0806 -11741.3829 333.8084 455042.4456 -34.0271 -32.5735 LDB: ============= START OF LOAD BALANCING ============== 2393.4 LDB: ============== END OF LOAD BALANCING =============== 2393.4 SMD 1363300 -14.779 -8.37133 -8.0439 0 0 -73.3347 PRESSURE: 1363300 -10833.9 -228.543 290.463 -228.543 -11173 -301.545 296.516 -337.885 -13374.7 GPRESSURE: 1363300 1116.37 -1.81361 158.606 -90.6569 989.132 -237.046 176.309 -336.946 -1165.34 PRESSAVG: 1363300 689.079 -126.485 93.2732 -126.485 548.845 8.06287 96.7919 -30.7391 -1295.92 GPRESSAVG: 1363300 698.232 -134 89.601 -121.971 544.607 0.937899 99.0409 -43.9319 -1302.71 ENERGY: 1363300 6427.3354 12267.8054 5025.3848 249.8008 -113481.4656 1190.4471 5.4872 0.0000 35368.2024 -52947.0025 309.8742 -88315.2049 -52763.3035 309.6155 -11793.8697 313.3868 454557.5491 -19.3327 -19.9584 LDB: ============= START OF LOAD BALANCING ============== 2395.7 LDB: TIME 2395.7 LOAD: AVG 1.50672 MAX 1.59089 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22574 LDB: TIME 2395.7 LOAD: AVG 1.50672 MAX 1.58025 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22574 LDB: ============== END OF LOAD BALANCING =============== 2395.7 SMD 1363400 -15.4 -8.49984 -7.88797 0 0 -127.851 PRESSURE: 1363400 -11817.6 -188.56 17.0585 -188.56 -12108.4 80.7518 27.5109 53.3214 -13574 GPRESSURE: 1363400 340.316 93.1122 -10.9767 -11.4128 323.279 108.822 -27.7657 89.0803 -1377.19 PRESSAVG: 1363400 703.178 -103.876 56.6284 -103.876 574.68 25.5654 65.0926 -5.2037 -1269.47 GPRESSAVG: 1363400 707.567 -106.402 51.4244 -109.392 574.591 34.6953 66.978 1.62045 -1263.59 ENERGY: 1363400 6526.3063 12167.0185 4994.3045 245.8708 -113258.4716 897.1438 3.8845 0.0000 35436.9519 -52986.9913 310.4765 -88423.9432 -52802.5268 309.7616 -12500.0285 -237.8662 455612.1280 2.7950 6.1900 SMD 1363500 -15.168 -8.59989 -7.60704 0 0 -225.792 PRESSURE: 1363500 -10960.1 -255.961 86.7544 -255.961 -12190.8 347.414 97.1445 308.912 -13406.8 GPRESSURE: 1363500 818.247 -178.763 -135.378 -111.811 357.381 304.064 -41.5546 -17.6738 -1241.61 PRESSAVG: 1363500 703.053 -105.439 -31.7401 -105.439 499.603 5.96315 -22.1139 -23.6311 -1244.48 GPRESSAVG: 1363500 691.875 -108.029 -15.0532 -118.015 502.909 6.31669 -19.5317 -21.0717 -1247.21 ENERGY: 1363500 6387.3997 12370.5974 5035.1955 239.1011 -113372.2132 1253.5961 4.0567 0.0000 35118.2029 -52964.0637 307.6839 -88082.2666 -52785.8266 309.8148 -12185.8972 -21.9941 455383.4034 -13.9406 -17.4763 SMD 1363600 -14.5698 -7.68893 -8.10577 0 0 -52.8848 PRESSURE: 1363600 -11418.4 -255.43 -235.187 -255.43 -11819.2 233.416 -232.882 203.852 -13568.5 GPRESSURE: 1363600 740.863 -67.763 -14.5396 -137.851 621.472 42.701 -307.098 36.3377 -1304.54 PRESSAVG: 1363600 805.269 -126.584 156.872 -126.584 478.257 49.5677 163.071 15.8918 -1263.97 GPRESSAVG: 1363600 810.645 -121.725 157.619 -114 480.213 46.5815 156.034 15.6183 -1266.34 ENERGY: 1363600 6436.4113 12265.6379 5054.9311 253.6274 -113430.6800 1010.8491 2.6069 0.0000 35524.8009 -52881.8155 311.2462 -88406.6164 -52689.0105 309.8716 -12268.7249 19.2667 454791.4985 6.5195 8.1719 SMD 1363700 -14.6679 -7.90321 -8.08218 0 0 -61.4276 PRESSURE: 1363700 -11919.4 -224.614 -91.0999 -224.614 -12269.4 204.447 -82.7516 181.349 -13411.6 GPRESSURE: 1363700 355.4 -137.227 107.596 -292.367 82.7004 59.7149 -206.5 49.942 -1606.53 PRESSAVG: 1363700 724.13 -139.796 90.8014 -139.796 558.6 94.1335 96.2585 67.0845 -1263.99 GPRESSAVG: 1363700 739.537 -138.738 76.7538 -136.556 536.524 94.4631 111.292 62.6078 -1261.95 ENERGY: 1363700 6437.9094 12288.8408 5048.8847 233.5637 -113095.4146 907.6218 2.6489 0.0000 35340.4337 -52835.5116 309.6309 -88175.9453 -52648.5090 311.1359 -12533.4736 -389.4765 455686.6149 6.2450 4.7051 SMD 1363800 -15.3601 -8.20169 -7.91846 0 0 -118.65 PRESSURE: 1363800 -11095.9 198.845 -61.7792 198.845 -11740.4 -199.225 -63.6616 -213.763 -12613.5 GPRESSURE: 1363800 1267.22 16.4276 -96.4183 124.616 850.766 -197.198 -92.5156 -59.4281 -649.434 PRESSAVG: 1363800 692.684 -84.8695 99.6181 -84.8695 431.936 38.1023 101.8 19.7878 -1067.75 GPRESSAVG: 1363800 680.029 -90.2131 112.215 -82.756 445.004 28.5823 88.9333 24.7687 -1059.52 ENERGY: 1363800 6330.9769 12241.5447 5063.2637 231.1571 -113602.8153 1476.3086 1.9009 0.0000 35257.6776 -52999.9857 308.9058 -88257.6633 -52814.3024 309.6869 -11816.6071 489.5175 454611.6911 18.9568 21.8370 SMD 1363900 -15.6364 -7.77555 -7.71006 0 0 -191.393 PRESSURE: 1363900 -12073 209.918 -184.225 209.918 -11934.3 -254.687 -181.744 -258.598 -13529.4 GPRESSURE: 1363900 292.244 91.5204 50.4662 84.6054 386.133 -104.493 -36.6638 -130.019 -1400.78 PRESSAVG: 1363900 682.881 -47.2086 37.6424 -47.2086 453.168 -65.4088 40.1791 -75.4699 -1076.45 GPRESSAVG: 1363900 676.262 -31.19 30.4453 -47.087 457.306 -59.5435 40.6039 -71.3869 -1086.45 ENERGY: 1363900 6402.9059 12228.4691 5077.7098 251.8315 -113092.4576 1053.6793 1.1247 0.0000 35069.7049 -53007.0323 307.2589 -88076.7372 -52817.5881 309.4559 -12512.2233 -240.8025 455019.4875 19.8680 15.7058 SMD 1364000 -15.6177 -7.89509 -7.48258 0 0 -270.767 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1364000 -11279.4 -70.7436 -164.61 -70.7436 -11473.5 -232.657 -151.163 -252.424 -13175.8 GPRESSURE: 1364000 875.352 -175.51 12.7722 -71.7261 636.452 -211.681 15.7802 -136.334 -1132.09 PRESSAVG: 1364000 602.556 -81.6507 -45.7829 -81.6507 513.773 -30.7621 -36.0293 -45.5668 -1172.59 GPRESSAVG: 1364000 603.151 -99.1947 -42.6769 -71.1842 502.853 -21.566 -32.9009 -50.044 -1168.77 TIMING: 1364000 CPU: 2404.12, 0.0229702/step Wall: 2404.12, 0.0229702/step, 37.6137 hours remaining, 173.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1364000 6314.3889 12378.0036 5008.9343 234.9466 -113197.7057 1087.4045 3.6408 0.0000 35257.8091 -52912.5778 308.9070 -88170.3870 -52724.5736 309.5426 -11976.2286 126.5708 454900.1648 -18.7548 -20.9235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1364000 WRITING COORDINATES TO DCD FILE AT STEP 1364000 WRITING COORDINATES TO RESTART FILE AT STEP 1364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1364000 FINISHED WRITING RESTART VELOCITIES SMD 1364100 -16.0004 -8.1658 -7.94765 0 0 -109.55 PRESSURE: 1364100 -11534.9 -127.558 91.9701 -127.558 -11920.8 -317.281 97.1252 -329.509 -12568.4 GPRESSURE: 1364100 803.363 -157.141 11.6154 -213.99 705.212 -223.138 -80.3227 -153.132 -643.393 PRESSAVG: 1364100 668.177 -109.029 -0.1458 -109.029 440.359 -40.5738 9.04316 -57.1764 -1143.89 GPRESSAVG: 1364100 674.16 -108.022 -14.7035 -121.15 454.772 -47.8213 9.36513 -57.7197 -1147.08 ENERGY: 1364100 6368.9810 12370.1853 5068.4041 242.3390 -113534.4129 1204.2320 2.0059 0.0000 35389.1420 -52889.1237 310.0577 -88278.2657 -52713.4356 310.3834 -12008.0746 288.3938 453772.5684 -11.7834 -6.0480 SMD 1364200 -15.5659 -7.94323 -7.67548 0 0 -204.449 PRESSURE: 1364200 -11999.8 1.33793 71.9799 1.33793 -12247 -314.417 75.7412 -321.058 -13244.7 GPRESSURE: 1364200 464.141 -252.313 1.80328 -223.993 64.5136 -247.457 -46.6917 -177.054 -1285.22 PRESSAVG: 1364200 707.856 -42.4966 18.878 -42.4966 453.336 -125.346 23.1958 -135.117 -1061.66 GPRESSAVG: 1364200 714.801 -39.3034 26.4926 -41.894 449.819 -122.529 21.2077 -137.066 -1065.92 ENERGY: 1364200 6340.5033 12338.8035 5036.6722 259.0984 -113339.4752 1000.8011 2.1200 0.0000 35452.5573 -52908.9194 310.6133 -88361.4767 -52727.3900 309.8343 -12497.1848 -252.1870 455413.2022 33.1779 32.9002 SMD 1364300 -14.4987 -7.8192 -8.03377 0 0 -80.3296 PRESSURE: 1364300 -11819.1 110.452 -85.6927 110.452 -12557.4 -197.392 -73.4158 -210.753 -13586.6 GPRESSURE: 1364300 469.066 144.204 -26.3107 151.955 134.897 -99.5297 -146.183 -57.7718 -1334.33 PRESSAVG: 1364300 799.781 -30.1865 58.7628 -30.1865 570.113 -1.80252 63.4476 -11.3838 -1296.78 GPRESSAVG: 1364300 795.189 -30.2534 64.6186 -25.4131 570.774 -7.44382 63.0771 -6.0962 -1291.57 ENERGY: 1364300 6414.5205 12308.8473 5023.5950 234.0860 -113015.1783 864.3794 2.6560 0.0000 35194.2228 -52972.8713 308.3499 -88167.0941 -52786.8768 310.2490 -12654.3522 -243.4572 454878.3408 24.3727 24.7986 SMD 1364400 -13.9365 -7.63099 -8.195 0 0 -24.6646 PRESSURE: 1364400 -11451.9 -452.78 -35.1421 -452.78 -11778.9 -341.167 -34.1437 -348.745 -12912.6 GPRESSURE: 1364400 815.556 -218.142 -7.58728 -261.355 788.25 -229.364 236.488 -158.055 -929.228 PRESSAVG: 1364400 738.283 -46.5834 27.2803 -46.5834 438.878 -100 33.4183 -109.913 -1151.93 GPRESSAVG: 1364400 725.491 -31.3987 23.074 -58.3157 440.938 -94.0716 36.4544 -114.801 -1150.2 ENERGY: 1364400 6446.1674 12269.3929 5050.5342 259.3250 -113492.0488 1141.7019 1.3244 0.0000 35380.1752 -52943.4276 309.9791 -88323.6029 -52766.5392 309.5212 -12047.7968 224.8593 454408.6546 8.4100 5.4101 SMD 1364500 -13.7933 -8.08436 -7.91775 0 0 -121.327 PRESSURE: 1364500 -11505.8 -367.478 -91.5873 -367.478 -12369.2 -491.093 -84.7157 -513.331 -13453.8 GPRESSURE: 1364500 498.907 16.4545 -77.2319 -234.676 186.707 -357.422 97.48 -532.963 -1601.8 PRESSAVG: 1364500 710.081 -15.0332 100.406 -15.0332 503.613 -63.9801 102.157 -80.9603 -1127.57 GPRESSAVG: 1364500 718.391 -25.0076 99.6056 -16.2345 500.04 -75.1815 108.309 -64.6707 -1134.62 ENERGY: 1364500 6360.8449 12271.9723 4977.7904 252.6240 -113236.6564 974.8902 1.8694 0.0000 35433.2413 -52963.4240 310.4440 -88396.6653 -52778.3542 310.2280 -12442.9152 -305.3963 455431.7887 28.7080 27.9379 SMD 1364600 -14.2254 -8.39999 -7.78761 0 0 -166.884 PRESSURE: 1364600 -11044.8 -371.783 226.309 -371.783 -12016.6 -21.9693 233.986 -46.0552 -12380.9 GPRESSURE: 1364600 1115.76 -15.9263 268.418 -306.091 612.143 7.0643 230.367 17.9239 -613.316 PRESSAVG: 1364600 641.899 -103.124 50.4661 -103.124 412.122 -106.649 58.6767 -126.33 -1105.52 GPRESSAVG: 1364600 643.617 -116.286 57.6537 -96.9446 413.044 -96.1885 44.0981 -135.574 -1101.28 ENERGY: 1364600 6364.0656 12300.5786 5051.7032 254.4011 -113860.0611 1433.2243 2.0009 0.0000 35608.0354 -52846.0519 311.9755 -88454.0873 -52657.6467 309.9874 -11814.0916 371.5286 454567.5783 -17.1660 -14.8728 SMD 1364700 -15.0064 -8.30789 -7.92695 0 0 -118.827 PRESSURE: 1364700 -11933 -131.453 207.769 -131.453 -12617.9 -148.434 214.979 -164.134 -13058.9 GPRESSURE: 1364700 116.476 110.647 109.942 102.977 -115.356 41.1982 270.773 29.041 -1176.81 PRESSAVG: 1364700 698.244 -154.879 147.259 -154.879 521.21 -72.1424 151.45 -90.219 -1130.38 GPRESSAVG: 1364700 693.449 -151.792 139.795 -144.506 521.82 -66.5018 158.481 -91.0943 -1130.47 ENERGY: 1364700 6389.1330 12250.7109 5029.9088 262.0502 -113205.9215 974.3278 1.4600 0.0000 35413.7191 -52884.6117 310.2730 -88298.3308 -52703.8006 310.9445 -12536.5883 -391.8984 455565.2052 29.6909 28.2667 SMD 1364800 -15.9617 -8.33421 -7.62167 0 0 -225.228 PRESSURE: 1364800 -11327.1 -163.421 -109.974 -163.421 -11802.4 158.148 -100.735 141.11 -13291.5 GPRESSURE: 1364800 774.641 -73.4927 -145.028 123.718 923.873 254.679 -188.731 190.642 -949.248 PRESSAVG: 1364800 609.08 -50.2639 89.9668 -50.2639 422.237 -32.357 99.4832 -49.6079 -1100.74 GPRESSAVG: 1364800 605.998 -49.5187 96.7787 -47.8528 424.37 -38.0084 96.192 -45.5268 -1102.73 ENERGY: 1364800 6444.8442 12235.8197 4984.2870 257.4985 -113191.5336 1235.3932 2.0367 0.0000 35253.6166 -52778.0377 308.8703 -88031.6543 -52593.4491 309.7033 -12140.3269 249.7555 455486.2105 -23.1415 -24.1204 SMD 1364900 -15.4824 -8.22769 -7.4527 0 0 -284.274 PRESSURE: 1364900 -11590.2 -472.127 17.8429 -472.127 -12066.2 74.4135 20.8805 70.7686 -13612.3 GPRESSURE: 1364900 311.001 -182.944 131.993 -314.923 454.078 -3.68904 -218.221 -147.389 -1613.81 PRESSAVG: 1364900 628.36 -131.547 -1.07969 -131.547 586.653 -37.1079 6.12068 -47.9493 -1233.8 GPRESSAVG: 1364900 629.314 -125.934 -0.00490505 -143.588 580.858 -37.92 10.7052 -60.1297 -1228.11 ENERGY: 1364900 6380.2029 12375.7329 5023.2715 265.8466 -113141.1013 1056.0162 0.7997 0.0000 35247.2379 -52791.9935 308.8144 -88039.2314 -52601.7464 309.7809 -12422.8919 -282.9117 455508.4466 -6.2611 -5.9796 SMD 1365000 -15.674 -7.95827 -7.7946 0 0 -165.847 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1365000 -12080.6 -783.644 -198.231 -783.644 -11622.6 -223.469 -196.555 -219.035 -13039.6 GPRESSURE: 1365000 77.751 -311.985 -121.851 -414.345 710.889 -162.925 -1.72518 -150.491 -1278.62 PRESSAVG: 1365000 551.224 -124.852 -133.368 -124.852 728.98 32.1913 -132.913 32.9431 -1278.83 GPRESSAVG: 1365000 555.954 -115.672 -137.71 -124.681 725.394 39.6303 -131.099 45.8159 -1285.05 TIMING: 1365000 CPU: 2427.21, 0.0230898/step Wall: 2427.21, 0.0230898/step, 37.8032 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1365000 6372.5300 12142.8555 5040.8429 257.9055 -113117.6854 1155.0192 1.0376 0.0000 35319.1318 -52828.3629 309.4443 -88147.4947 -52638.6420 310.3622 -12247.6056 -163.3261 454915.5758 0.4585 -1.2325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1365000 WRITING COORDINATES TO DCD FILE AT STEP 1365000 WRITING COORDINATES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART VELOCITIES SMD 1365100 -16.0893 -7.47032 -7.83014 0 0 -153.849 PRESSURE: 1365100 -11208.7 -614.456 -36.8983 -614.456 -11598.4 187.822 -33.9917 193.882 -13067.3 GPRESSURE: 1365100 1015.04 -313.48 14.3788 -398.998 737.309 10.7589 68.7925 162.759 -1055.03 PRESSAVG: 1365100 695.592 -226.624 -67.5917 -226.624 593.645 -33.2225 -62.9575 -25.0835 -1315.68 GPRESSAVG: 1365100 692.995 -223.803 -69.7248 -232.034 597.668 -44.6079 -65.2507 -29.9182 -1315.94 ENERGY: 1365100 6356.8658 12364.2877 5041.7119 248.4062 -113373.9439 1250.6227 0.5796 0.0000 35360.4886 -52750.9815 309.8066 -88111.4701 -52560.9352 309.2678 -11958.1117 232.4388 455566.4302 -8.8129 -8.4252 SMD 1365200 -15.4755 -7.41298 -8.04187 0 0 -80.6422 PRESSURE: 1365200 -11457.9 -264.182 31.1601 -264.182 -11373.6 209.877 36.2673 220.781 -13380.8 GPRESSURE: 1365200 665.924 -35.4496 41.3084 77.2866 601.48 219.503 26.675 104.536 -1412.38 PRESSAVG: 1365200 614.888 -132.248 16.1973 -132.248 535.61 -95.765 19.8817 -86.7945 -1224.56 GPRESSAVG: 1365200 626.466 -145.949 8.9969 -131.788 530.262 -90.4122 18.858 -89.9738 -1214.66 ENERGY: 1365200 6332.4261 12338.6173 5031.3259 260.2345 -113125.8951 1069.2349 1.0425 0.0000 35309.8753 -52783.1387 309.3632 -88093.0140 -52594.4276 310.0594 -12070.7667 -48.3251 456357.8272 -24.6862 -19.3099 SMD 1365300 -15.1321 -7.72682 -7.90006 0 0 -130.251 PRESSURE: 1365300 -11850.6 -106.798 -103.748 -106.798 -11323.7 -222.125 -94.4183 -219.393 -13134.7 GPRESSURE: 1365300 617.751 -93.708 39.8477 -74.3274 734.833 -175.767 130.25 -234.048 -1304.01 PRESSAVG: 1365300 658.715 -88.4423 116.24 -88.4423 589.412 -26.4869 124.639 -18.5687 -1278.38 GPRESSAVG: 1365300 652.598 -90.3849 122.11 -81.9843 595.318 -27.54 128.813 -27.2333 -1283.04 ENERGY: 1365300 6381.5263 12344.3804 4937.8057 244.3741 -113214.8735 1151.1497 1.5387 0.0000 35348.8201 -52805.2785 309.7044 -88154.0986 -52621.1120 309.9752 -12102.9914 16.1905 454531.5155 -10.0847 -11.7073 SMD 1365400 -15.3526 -7.93238 -7.87583 0 0 -139.018 PRESSURE: 1365400 -12616.5 -87.8151 -23.8627 -87.8151 -11539.9 -281.221 -17.1944 -278.819 -13832.1 GPRESSURE: 1365400 -43.4863 -101.558 32.2444 -86.754 530.572 -258.722 128.404 -123.352 -1784.94 PRESSAVG: 1365400 577.83 -16.8309 -47.9838 -16.8309 704.866 -142.543 -40.4983 -137.021 -1327.9 GPRESSAVG: 1365400 573.519 -10.8273 -51.7345 -19.3981 707.541 -141.787 -35.7508 -124.122 -1328.04 ENERGY: 1365400 6389.5080 12321.7888 5023.8856 258.7318 -113359.9168 1256.9554 1.3210 0.0000 35267.9356 -52839.7905 308.9957 -88107.7261 -52654.0942 310.0615 -12662.8628 -432.6185 455697.1502 -15.0678 -15.6604 SMD 1365500 -15.3104 -8.1238 -7.37884 0 0 -312.017 PRESSURE: 1365500 -11500.7 -109.746 150.623 -109.746 -11309.7 -65.7898 161.277 -59.5109 -13858 GPRESSURE: 1365500 890.153 -267.328 359.075 22.4367 1012.95 -333.424 30.6087 -297.749 -1575.02 PRESSAVG: 1365500 788.805 -13.1689 -17.1968 -13.1689 725.656 -122.192 -10.2073 -117.133 -1443.65 GPRESSAVG: 1365500 793.159 -14.7957 -14.0911 -22.4166 718.342 -121.154 -22.3788 -120.827 -1443 ENERGY: 1365500 6376.7649 12258.6773 5011.6285 253.3931 -113171.9356 1171.7715 2.0578 0.0000 35300.3602 -52797.2821 309.2798 -88097.6423 -52607.9742 310.2208 -12222.7841 109.3615 455442.1486 23.6027 22.8339 SMD 1365600 -15.0658 -8.05061 -7.65743 0 0 -215.582 PRESSURE: 1365600 -11121.5 63.0554 286.732 63.0554 -11272.7 -284.29 302.388 -286.53 -13033 GPRESSURE: 1365600 1156.32 -134.357 464.092 -249.762 995.843 -241.75 306.752 -326.897 -1309.06 PRESSAVG: 1365600 811.612 -59.9655 40.4551 -59.9655 600.022 -19.2439 53.5495 -22.3346 -1397.35 GPRESSAVG: 1365600 807.409 -62.2787 47.3109 -47.0377 589.214 -20.5163 48.4064 -30.7835 -1400.19 ENERGY: 1365600 6422.8615 12273.8405 4984.4924 256.6785 -113104.8129 1224.8901 2.0626 0.0000 35210.9190 -52729.0684 308.4962 -87939.9874 -52546.9893 309.8043 -11809.0688 281.0327 455375.8841 4.7621 -1.1875 SMD 1365700 -14.6784 -8.45412 -7.96069 0 0 -110.58 PRESSURE: 1365700 -11426.4 44.0409 -196.276 44.0409 -11457.3 -164.046 -174.429 -169.773 -13481.5 GPRESSURE: 1365700 707.681 -115.199 -125.478 46.0785 685.323 42.9865 -189.51 22.41 -1360.83 PRESSAVG: 1365700 786.421 -40.0718 54.5828 -40.0718 563.585 -88.6062 73.2828 -89.8767 -1338.84 GPRESSAVG: 1365700 779.801 -46.6535 54.3076 -34.198 576.499 -92.3414 77.7664 -76.8919 -1336.05 ENERGY: 1365700 6371.4823 12434.4663 5007.1747 253.8895 -113168.0735 1120.3436 2.6194 0.0000 35265.3371 -52712.7606 308.9730 -87978.0978 -52525.7095 310.6161 -12121.7394 10.7229 455728.6546 3.7227 6.7510 SMD 1365800 -14.8323 -8.67412 -7.97065 0 0 -107.466 PRESSURE: 1365800 -11213.1 63.9619 -525.532 63.9619 -11449.1 38.6254 -508.732 32.0803 -13308.1 GPRESSURE: 1365800 931.055 -148.004 -409.827 -11.3752 683.498 37.99 -479.808 -102.245 -1160.47 PRESSAVG: 1365800 815.468 -59.6741 67.5665 -59.6741 598.704 -21.1658 84.5086 -29.4482 -1448.18 GPRESSAVG: 1365800 809.219 -52.1225 76.873 -74.1896 603.551 -23.9373 75.6515 -27.8596 -1445.86 ENERGY: 1365800 6455.0736 12376.2090 5037.6390 246.2691 -113215.5111 1063.5795 1.7482 0.0000 35293.8950 -52741.0978 309.2232 -88034.9928 -52558.0271 311.2273 -11990.1020 151.3611 455415.9264 -11.3346 -11.0285 SMD 1365900 -15.2795 -8.48195 -8.0457 0 0 -81.7412 PRESSURE: 1365900 -11609.4 -140.846 -52.4285 -140.846 -11682.3 -45.2776 -37.8075 -55.7848 -13288.8 GPRESSURE: 1365900 524.296 129.776 -93.5144 -65.2251 455.816 -54.5036 95.1122 -95.1364 -1498.91 PRESSAVG: 1365900 710.925 -12.2545 71.4326 -12.2545 574.491 3.34423 89.2443 -6.32937 -1216.28 GPRESSAVG: 1365900 721.033 -12.6025 60.6945 -9.41195 565.7 2.53488 102.903 -8.47712 -1223.28 ENERGY: 1365900 6456.3978 12257.7782 5010.9344 240.2509 -113261.4937 1184.8831 2.7371 0.0000 35337.3574 -52771.1546 309.6039 -88108.5121 -52586.9732 309.9402 -12193.4861 -172.9325 454922.8169 23.0463 21.1521 SMD 1366000 -15.9031 -7.96744 -7.50339 0 0 -270.486 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1366000 -11351.3 48.8288 61.8441 48.8288 -11781.2 69.6392 68.8669 68.6035 -13606.9 GPRESSURE: 1366000 497.224 -51.5672 47.501 104.067 434.666 -73.391 3.78109 57.9799 -1726.62 PRESSAVG: 1366000 801.961 -14.4538 4.83361 -14.4538 547.136 125.396 13.7426 119.496 -1335.2 GPRESSAVG: 1366000 802.431 -17.172 -4.86803 -10.4457 552.228 114.504 22.8026 117.404 -1328.78 TIMING: 1366000 CPU: 2450.12, 0.0229131/step Wall: 2450.12, 0.0229131/step, 37.5075 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1366000 6436.1530 12284.0674 5053.8659 274.9223 -113058.4939 958.2058 3.2355 0.0000 35233.4761 -52814.5679 308.6938 -88048.0440 -52624.8880 310.0780 -12246.4840 -264.9090 454868.1151 4.6324 8.6255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1366000 WRITING COORDINATES TO DCD FILE AT STEP 1366000 WRITING COORDINATES TO RESTART FILE AT STEP 1366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1366000 FINISHED WRITING RESTART VELOCITIES SMD 1366100 -15.7246 -8.18477 -8.07413 0 0 -72.5617 PRESSURE: 1366100 -11183.2 -26.9682 -43.2765 -26.9682 -11378.6 -285.642 -39.814 -292.828 -13353.9 GPRESSURE: 1366100 838.082 61.9475 -151.874 103.249 768.579 -263.012 -59.7128 -144.021 -1308.92 PRESSAVG: 1366100 725.08 -90.3092 21.7184 -90.3092 582.281 -4.73121 26.1739 -9.68386 -1342.82 GPRESSAVG: 1366100 723.311 -82.5171 29.028 -92.1701 584.127 16.6659 11.6851 -12.9377 -1339.58 ENERGY: 1366100 6424.1835 12300.7159 5026.5257 259.4496 -113433.1683 1302.0957 2.7021 0.0000 35332.0404 -52785.4555 309.5574 -88117.4959 -52609.6799 310.2189 -11971.9099 99.2475 454153.8515 -11.8191 -10.7140 SMD 1366200 -15.4765 -8.28318 -8.29687 0 -0 4.46961 PRESSURE: 1366200 -11401.2 139.99 33.7715 139.99 -10699.1 -300.071 35.2961 -308.089 -13474 GPRESSURE: 1366200 928.183 104.616 -83.8551 129.111 1183.36 -283.331 65.1575 -17.2781 -1287.45 PRESSAVG: 1366200 586.848 -34.1592 127.818 -34.1592 770.289 -51.046 131.534 -58.6177 -1276.79 GPRESSAVG: 1366200 597.929 -37.4607 127.656 -29.1618 762.499 -53.5812 134.47 -64.7082 -1277.53 ENERGY: 1366200 6345.7168 12195.6999 5040.9862 247.8031 -113302.8399 1093.0798 0.9769 0.0000 35592.9770 -52785.6001 311.8435 -88378.5772 -52604.3982 310.8634 -11858.1096 274.6983 455045.6541 26.7808 27.6343 SMD 1366300 -15.1623 -7.89072 -7.73213 0 0 -192.064 PRESSURE: 1366300 -11692 -51.0261 2.02348 -51.0261 -11541.6 -351.392 2.11792 -368.319 -13980.7 GPRESSURE: 1366300 494.949 -54.5321 10.3776 -54.4614 520.851 -226.601 -157.4 -150.032 -1823.6 PRESSAVG: 1366300 667.567 -9.04119 161.858 -9.04119 744.55 -131.898 160.723 -146.967 -1350.12 GPRESSAVG: 1366300 669.142 -9.21375 167.267 -11.6272 745.177 -135.722 154.561 -134.477 -1348.86 ENERGY: 1366300 6363.5496 12209.0208 5033.4323 264.7625 -112957.4261 983.3446 1.3178 0.0000 35298.5207 -52803.4778 309.2637 -88101.9985 -52612.2520 310.3769 -12404.7536 -269.2661 456062.4493 20.6658 21.8190 SMD 1366400 -14.9739 -8.0498 -7.41651 0 0 -302.056 PRESSURE: 1366400 -11403.7 -149.926 53.7115 -149.926 -11626.9 -187.277 56.6397 -202.39 -13650.5 GPRESSURE: 1366400 870.697 -150.446 -160.019 -44.6272 675.453 -207.911 167.338 43.2265 -1585.64 PRESSAVG: 1366400 616.265 38.1467 -25.5647 38.1467 724.227 22.2452 -22.798 6.70665 -1414.59 GPRESSAVG: 1366400 613.088 38.3031 -34.1043 50.4049 734.795 21.9814 -10.447 2.58786 -1420.49 ENERGY: 1366400 6365.6908 12320.9438 5071.2273 274.5948 -113373.9757 1280.8338 0.8937 0.0000 35261.9661 -52797.8254 308.9434 -88059.7915 -52609.4638 310.1666 -12227.0339 -13.1638 456343.0362 -24.6988 -24.2030 SMD 1366500 -14.993 -7.85662 -7.5464 0 0 -257.281 PRESSURE: 1366500 -12152 -243.921 370.308 -243.921 -10954.4 287.415 382.368 272.545 -13318.2 GPRESSURE: 1366500 643.499 -68.1988 321.606 87.2876 1324.21 285.002 398.459 144.73 -1158.01 PRESSAVG: 1366500 702.846 101.424 137.202 101.424 875.031 63.1788 144.076 45.6665 -1604.51 GPRESSAVG: 1366500 697.044 101.941 140.258 87.654 866.786 54.6069 138.306 37.2791 -1596.89 ENERGY: 1366500 6355.0317 12384.8732 5021.8200 226.8751 -113416.3639 1274.3904 1.2400 0.0000 35285.1984 -52866.9352 309.1470 -88152.1336 -52680.4086 310.0338 -12141.5454 269.8982 455346.7324 -8.8765 -11.0211 SMD 1366600 -15.3821 -8.21183 -7.78022 0 0 -176.399 PRESSURE: 1366600 -10947.3 -655.256 318.568 -655.256 -10936.3 295.989 328.993 271.693 -12883.3 GPRESSURE: 1366600 1232.52 -411.541 175.509 -434.327 1135.92 170.392 182.239 232.401 -773.193 PRESSAVG: 1366600 703.37 -43.6639 14.1634 -43.6639 752.275 16.0117 23.7513 -5.56648 -1458.26 GPRESSAVG: 1366600 701.359 -42.7972 15.4935 -37.5874 752.828 14.9802 30.0511 1.8282 -1464.07 ENERGY: 1366600 6288.1677 12324.8189 5023.9839 254.2263 -113369.5943 1320.4824 1.6973 0.0000 35337.4032 -52818.8146 309.6043 -88156.2178 -52628.8172 309.7821 -11588.9804 531.7475 454706.3320 -0.8726 -3.2939 SMD 1366700 -14.9007 -8.37751 -8.00173 0 0 -99.7945 PRESSURE: 1366700 -11588.2 -297.546 313.319 -297.546 -11156.1 -212.434 327.52 -245.568 -13159.8 GPRESSURE: 1366700 757.858 -80.1044 202.037 -101.642 845.327 -119.585 247.186 -212.725 -1435.99 PRESSAVG: 1366700 660.766 -76.7319 87.1759 -76.7319 818.812 23.6144 99.3353 -4.08955 -1415.06 GPRESSAVG: 1366700 660.437 -78.0306 96.206 -83.2466 824.261 29.5592 84.6828 -5.81012 -1409.43 ENERGY: 1366700 6372.2282 12060.6502 5019.5854 258.9266 -112975.6627 993.6753 2.5737 0.0000 35384.8368 -52883.1867 310.0199 -88268.0235 -52691.2408 309.6308 -11968.0346 55.7319 455030.0265 21.5054 25.0899 SMD 1366800 -14.5559 -8.29841 -7.91402 0 0 -130.613 PRESSURE: 1366800 -11772.4 -153.277 399.231 -153.277 -11245 -61.328 408.806 -84.13 -13719.7 GPRESSURE: 1366800 819.144 14.8363 327.562 75.9979 859.301 59.5128 388.534 -206.101 -1498.72 PRESSAVG: 1366800 586.352 25.6797 131.967 25.6797 792.086 -59.7228 145.64 -87.9956 -1384.61 GPRESSAVG: 1366800 590.816 31.8637 123.998 15.2981 783.455 -55.4024 159.409 -98.5291 -1390.12 ENERGY: 1366800 6391.2338 12143.7625 5025.8871 264.7695 -112989.5225 947.3244 1.6693 0.0000 35278.0110 -52936.8648 309.0840 -88214.8758 -52751.8731 309.4880 -12245.7375 59.9094 454325.9876 -2.0584 -5.2845 SMD 1366900 -14.5055 -8.05066 -7.89959 0 0 -135.973 PRESSURE: 1366900 -12078.8 302.112 404.797 302.112 -10868.5 167.993 420.315 147.385 -13395.7 GPRESSURE: 1366900 516.22 393.64 223.647 235.351 1285.1 20.2934 121.168 134.977 -1135.35 PRESSAVG: 1366900 660.669 146.268 108.894 146.268 849.116 -29.669 120.566 -49.667 -1509.12 GPRESSAVG: 1366900 659.657 140.129 107.506 153.264 849.156 -29.7331 118.29 -43.7154 -1506.09 ENERGY: 1366900 6485.0859 12178.1599 5024.1317 255.8929 -113027.1482 1037.7733 2.6046 0.0000 35052.1290 -52991.3710 307.1050 -88043.4999 -52808.6467 308.6867 -12114.3084 221.9910 454381.9490 0.2229 0.9079 SMD 1367000 -14.6248 -7.29787 -7.34218 0 0 -329.963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1367000 -11922.4 409.619 135.411 409.619 -11289.6 -202.573 154.91 -223.76 -13489.2 GPRESSURE: 1367000 326.602 -40.5309 -152.728 301.385 805.499 -5.88553 15.4863 -83.6449 -1588.73 PRESSAVG: 1367000 494.952 108.939 118.021 108.939 895.418 -2.95059 134.796 -22.7989 -1395.04 GPRESSAVG: 1367000 486.762 106.457 119.978 107.562 903.708 2.10218 132.153 -15.1641 -1408.51 TIMING: 1367000 CPU: 2472.96, 0.0228398/step Wall: 2472.96, 0.0228398/step, 37.3811 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1367000 6322.5218 12206.5899 5023.0882 228.6785 -112936.8729 828.9869 2.7746 0.0000 35306.3308 -53017.9021 309.3321 -88324.2329 -52830.4957 309.3429 -12233.7485 -152.2081 454235.9448 -1.5556 -6.0142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1367000 WRITING COORDINATES TO DCD FILE AT STEP 1367000 WRITING COORDINATES TO RESTART FILE AT STEP 1367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1367000 FINISHED WRITING RESTART VELOCITIES SMD 1367100 -14.895 -7.23732 -7.62099 0 0 -233.454 PRESSURE: 1367100 -12178.1 144.074 268.042 144.074 -11994.7 -95.8327 295.12 -105.851 -14124 GPRESSURE: 1367100 271.137 -14.1688 125.045 -39.7231 439.027 22.1249 128.328 -13.6307 -1859 PRESSAVG: 1367100 628.841 91.0507 129.859 91.0507 782.479 -49.1139 151.914 -65.2051 -1374.96 GPRESSAVG: 1367100 638.524 89.0391 121.871 97.9903 783.27 -53.3807 158.749 -71.5005 -1373.37 ENERGY: 1367100 6405.9491 12273.2065 4996.7212 255.9870 -113269.4497 985.3281 3.1080 0.0000 35247.7153 -53101.4345 308.8186 -88349.1498 -52919.7636 309.4213 -12765.5741 -382.9448 454054.4881 12.1205 16.1408 SMD 1367200 -15.7754 -7.69784 -8.24662 0 0 -16.4581 PRESSURE: 1367200 -10417.8 143.715 421.151 143.715 -10976 96.1426 437.582 87.2594 -13023.6 GPRESSURE: 1367200 1607.25 -0.739394 158.347 -14.72 1237.34 20.5916 228.699 34.3963 -831.291 PRESSAVG: 1367200 707 87.1709 86.1722 87.1709 703.44 -15.347 108.687 -27.5158 -1471.83 GPRESSAVG: 1367200 704.462 99.2138 95.9544 81.9992 692.47 -11.8664 102.716 -35.5707 -1466.97 ENERGY: 1367200 6314.5364 12265.7999 5025.6868 250.2093 -113554.6306 1352.6804 3.2567 0.0000 35265.1374 -53077.3238 308.9712 -88342.4611 -52896.3576 309.7143 -11472.4644 671.1001 454353.6510 -20.4646 -23.3458 LDB: ============= START OF LOAD BALANCING ============== 2485.13 LDB: ============== END OF LOAD BALANCING =============== 2485.13 SMD 1367300 -16.1054 -7.85023 -8.13739 0 0 -54.7527 PRESSURE: 1367300 -11412.7 64.1437 109.904 64.1437 -11345.2 -168.337 123.071 -183.111 -13788.8 GPRESSURE: 1367300 697.467 -205.929 30.5692 42.2207 559.958 -159.178 -71.8594 -186.95 -1706.5 PRESSAVG: 1367300 669.718 40.4295 58.4743 40.4295 788.908 152.782 71.1473 144.494 -1372.93 GPRESSAVG: 1367300 664.2 31.4038 54.2425 40.3813 793.394 146.366 79.7286 155.15 -1369.01 ENERGY: 1367300 6377.3511 12194.4876 5036.9434 253.9079 -113232.0801 1018.6266 2.2290 0.0000 35247.4891 -53101.0456 308.8166 -88348.5347 -52920.0516 309.1135 -12182.2237 -149.6917 454794.6314 28.5651 29.5292 LDB: ============= START OF LOAD BALANCING ============== 2487.43 LDB: TIME 2487.43 LOAD: AVG 1.50378 MAX 1.53603 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2241 LDB: TIME 2487.43 LOAD: AVG 1.50378 MAX 1.53603 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2241 LDB: ============== END OF LOAD BALANCING =============== 2487.43 SMD 1367400 -15.7347 -7.55975 -8.19754 0 0 -34.2062 PRESSURE: 1367400 -12171 117.871 149.293 117.871 -11707.6 -154.732 159.976 -170.181 -13068.9 GPRESSURE: 1367400 367.568 -59.7411 37.2104 -59.6144 688.379 -45.1659 14.8191 23.3821 -987.464 PRESSAVG: 1367400 642.203 -29.1131 82.2294 -29.1131 662.971 11.7426 95.4721 -0.549791 -1276.06 GPRESSAVG: 1367400 654.293 -31.0111 85.8182 -32.1497 666.733 19.9485 77.5977 -7.92868 -1277.18 ENERGY: 1367400 6466.4925 12271.2092 4938.3935 247.7916 -113373.4361 1159.9441 1.6947 0.0000 35238.9136 -53048.9970 308.7414 -88287.9106 -52866.5496 309.2285 -12315.7969 22.8276 454630.4256 9.7040 14.6140 SMD 1367500 -15.4593 -7.82709 -7.94489 0 0 -122.321 PRESSURE: 1367500 -12227.7 152.184 24.3391 152.184 -11726.1 76.036 33.0648 57.9415 -13594 GPRESSURE: 1367500 325.772 25.6227 259.246 136.228 448.559 11.8688 -158.85 131.478 -1364.57 PRESSAVG: 1367500 610.172 35.7442 101.131 35.7442 701.053 68.9361 108.499 51.4051 -1295.32 GPRESSAVG: 1367500 604.954 42.7193 102.618 47.3432 698.707 54.1334 117.772 44.3129 -1290.81 ENERGY: 1367500 6443.5809 12237.5733 5035.4892 251.0278 -113143.8329 790.1074 2.9912 0.0000 35333.5248 -53049.5383 309.5704 -88383.0631 -52871.3115 309.7678 -12515.9302 -196.7477 455130.1264 5.3014 4.2852 SMD 1367600 -14.9983 -7.9403 -7.49994 0 0 -277.243 PRESSURE: 1367600 -11833.7 150.599 9.94903 150.599 -11662.2 32.3825 18.6038 15.1068 -13740.8 GPRESSURE: 1367600 597.484 94.6895 72.0765 36.9094 690.889 210.013 17.6157 103.058 -1521 PRESSAVG: 1367600 535.266 66.7883 47.5183 66.7883 845.822 -61.7126 56.0339 -80.6561 -1412.24 GPRESSAVG: 1367600 537.157 67.1787 49.1902 67.7271 844.943 -45.1853 58.9571 -80.1797 -1417.8 ENERGY: 1367600 6410.1888 12306.6094 5011.4609 268.9673 -113605.1244 1280.9041 3.0822 0.0000 35291.5631 -53032.3484 309.2027 -88323.9115 -52847.0486 310.2717 -12412.2245 -77.5414 453252.5836 -10.3839 -11.8998 SMD 1367700 -15.2033 -7.97792 -7.52195 0 0 -269.942 PRESSURE: 1367700 -11814.9 -145.982 160.373 -145.982 -10932.2 -205.208 166.636 -219.566 -13747 GPRESSURE: 1367700 491.031 -182.254 121.762 -246.39 1282.74 -110.034 -14.6202 -79.5922 -1428.97 PRESSAVG: 1367700 616.219 51.3306 100.886 51.3306 859.839 -19.7826 108.394 -37.3819 -1381.93 GPRESSAVG: 1367700 610.64 53.5515 94.1067 44.6747 852.767 -25.3983 113.397 -23.8546 -1377.03 ENERGY: 1367700 6302.6218 12327.9160 5041.8806 276.7071 -113344.8535 1045.5807 2.8401 0.0000 35242.6593 -53104.6479 308.7743 -88347.3072 -52919.0949 309.9160 -12164.7313 114.9326 454184.3644 31.3761 28.7926 SMD 1367800 -14.8603 -8.07638 -7.46647 0 0 -289.565 PRESSURE: 1367800 -11902.8 52.1504 191.342 52.1504 -11354.4 -465.898 192.338 -477.949 -13439.7 GPRESSURE: 1367800 411.054 172.54 79.599 -7.4952 629.652 -318.734 56.959 -280.285 -1490.93 PRESSAVG: 1367800 559.729 46.7765 129.5 46.7765 837.592 -100.637 133.668 -112.441 -1410.95 GPRESSAVG: 1367800 566.236 38.9243 126.808 43.1419 844.963 -103.653 131.536 -100.316 -1415.56 ENERGY: 1367800 6385.5965 12291.7888 4982.0727 255.6306 -113368.1011 1126.1077 2.0304 0.0000 35203.7556 -53121.1189 308.4334 -88324.8745 -52948.0587 310.2153 -12232.2994 -150.0754 455001.5976 -4.5438 -1.4545 SMD 1367900 -15.0369 -7.68525 -7.379 0 0 -320.297 PRESSURE: 1367900 -11215.5 -17.2373 -175.695 -17.2373 -11477.1 38.1372 -174.583 22.6107 -13130.9 GPRESSURE: 1367900 1010.25 107.385 22.8242 13.4586 664.173 110.914 -180.064 147.409 -1144.27 PRESSAVG: 1367900 544.181 10.6944 -65.9697 10.6944 776.877 -54.9189 -67.2578 -67.6611 -1281.67 GPRESSAVG: 1367900 543.284 19.9025 -66.1295 22.8393 781.553 -53.6717 -73.137 -86.799 -1290.66 ENERGY: 1367900 6387.9410 12155.9655 5015.4025 263.7617 -113326.7030 1241.8280 1.8256 0.0000 35196.3794 -53063.5994 308.3688 -88259.9788 -52879.2247 308.7922 -11941.1949 176.7179 454385.5658 13.1296 11.3915 SMD 1368000 -14.8743 -7.67103 -7.27437 0 0 -356.994 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1368000 -11784.3 4.39733 -75.8941 4.39733 -12124.9 -280.248 -72.7887 -307.707 -14111.4 GPRESSURE: 1368000 308.191 -136.365 79.7172 -187.208 149.89 -90.9344 -52.7822 -21.0244 -2002.21 PRESSAVG: 1368000 637.731 27.743 -8.10886 27.743 522.379 -64.259 -5.85204 -86.5876 -1266.05 GPRESSAVG: 1368000 637.063 13.9642 -1.1115 23.8785 523.379 -73.878 -6.06694 -78.8466 -1253.62 TIMING: 1368000 CPU: 2495.84, 0.0228754/step Wall: 2495.84, 0.0228754/step, 37.4331 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1368000 6323.6361 12204.6322 5020.7831 246.3351 -112935.4134 838.1310 2.9712 0.0000 35121.6705 -53177.2541 307.7142 -88298.9246 -52993.2143 308.6619 -12673.5417 -514.7102 455463.9885 -35.3149 -31.0579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1368000 WRITING COORDINATES TO DCD FILE AT STEP 1368000 WRITING COORDINATES TO RESTART FILE AT STEP 1368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1368000 FINISHED WRITING RESTART VELOCITIES SMD 1368100 -14.5665 -7.6866 -7.91148 0 0 -136.012 PRESSURE: 1368100 -11621.8 343.332 101.078 343.332 -11660.7 29.5281 98.9263 -0.480094 -13436 GPRESSURE: 1368100 577.743 347.247 -55.2712 315.564 557.514 110.136 130.782 190.018 -1430.13 PRESSAVG: 1368100 592.259 -63.0693 156.146 -63.0693 755.768 -42.7402 156.516 -71.4436 -1309.5 GPRESSAVG: 1368100 590.484 -52.6384 152.132 -77.1813 758.731 -28.4094 158.009 -78.5086 -1313.1 ENERGY: 1368100 6370.4445 12215.8642 4994.1991 259.8139 -113212.7708 1196.4412 3.5005 0.0000 35058.6447 -53113.8627 307.1620 -88172.5073 -52923.4905 308.4638 -12239.4974 -98.2899 455036.3277 12.8422 12.0383 SMD 1368200 -14.7838 -8.24515 -8.06264 0 0 -83.8461 PRESSURE: 1368200 -11419.1 -248.983 -279.268 -248.983 -11763 331.686 -282.77 311.159 -13424.7 GPRESSURE: 1368200 609.754 -272.154 -218.096 -150.391 695.301 270.033 -303.198 278.157 -1393.95 PRESSAVG: 1368200 530.158 -31.4102 25.2011 -31.4102 703.676 -71.7022 22.154 -97.1999 -1235.86 GPRESSAVG: 1368200 531.513 -36.2757 25.5059 -8.54154 697.758 -79.7561 16.054 -92.7654 -1232.88 ENERGY: 1368200 6363.1181 12187.3330 4998.2249 234.3965 -113283.0861 1224.8258 2.3371 0.0000 35136.8262 -53136.0244 307.8470 -88272.8506 -52955.8244 308.8025 -12202.2500 -29.6312 455909.0084 -0.6736 -1.2027 SMD 1368300 -15.0781 -8.53865 -8.18284 0 0 -42.4391 PRESSURE: 1368300 -11564.4 68.4097 14.5546 68.4097 -11866.3 454.505 18.4753 433.816 -12848.2 GPRESSURE: 1368300 539.17 73.2997 16.0707 299.985 533.468 366.684 1.53651 312.684 -820.963 PRESSAVG: 1368300 526.523 -172.837 -11.8633 -172.837 695.583 -23.9552 -11.3798 -47.5239 -1256.09 GPRESSAVG: 1368300 523.226 -169.471 -23.8014 -173.065 695.74 -30.7284 -1.22631 -48.0516 -1255.2 ENERGY: 1368300 6251.1888 12221.0460 5047.5226 238.7879 -113261.0293 1254.4796 1.8695 0.0000 35051.7275 -53194.4074 307.1014 -88246.1349 -52999.9795 308.4070 -12092.9683 83.8916 455663.7559 -11.3285 -12.0790 SMD 1368400 -15.1997 -8.34093 -7.92323 0 0 -132.972 PRESSURE: 1368400 -11448.5 -98.1521 162.033 -98.1521 -10933.4 -79.2753 173.089 -87.0209 -13106.9 GPRESSURE: 1368400 644.792 -36.387 3.6289 94.2799 1085.27 -37.8456 -54.6823 -37.4883 -814.234 PRESSAVG: 1368400 527.865 -11.2601 14.6757 -11.2601 716.45 34.745 24.111 20.6476 -1199.94 GPRESSAVG: 1368400 524.598 -14.9154 24.9509 -14.4804 712.282 45.1988 26.4819 22.8976 -1200.26 ENERGY: 1368400 6292.9332 12210.2734 5047.8567 257.5442 -113367.0421 1305.1229 1.6899 0.0000 35026.0297 -53225.5920 306.8763 -88251.6217 -53043.1576 307.9045 -11829.5708 305.2749 455343.8756 14.7932 12.2071 SMD 1368500 -15.1913 -7.82576 -7.91347 0 0 -136.711 PRESSURE: 1368500 -11496.4 19.8885 560.308 19.8885 -11881.6 11.4373 569.988 -7.27316 -14569.7 GPRESSURE: 1368500 500.409 -144.554 402.144 -170.731 182.588 76.3805 360.338 -146.472 -2253.76 PRESSAVG: 1368500 568.715 -12.3975 44.569 -12.3975 741.842 44.7107 56.3146 31.7373 -1372.16 GPRESSAVG: 1368500 579.805 -11.1461 42.8812 -17.3398 745.722 48.0006 46.4631 26.3 -1366.15 ENERGY: 1368500 6362.4931 12064.2712 5028.5127 248.7360 -113215.7037 1171.8600 2.8086 0.0000 35134.6557 -53202.3665 307.8280 -88337.0222 -53016.7444 308.3641 -12649.2386 -523.5864 455493.3194 -20.5343 -13.5403 SMD 1368600 -15.2006 -7.68535 -7.96082 0 0 -120.609 PRESSURE: 1368600 -11502.4 166.449 -129.417 166.449 -11252.6 -83.1894 -115.453 -108.033 -13178.5 GPRESSURE: 1368600 836.583 15.4321 -269.499 -101.826 1008.36 -23.1763 -164.698 -12.8387 -961.435 PRESSAVG: 1368600 491.474 57.7793 -14.3628 57.7793 735.023 5.63524 -2.82746 -12.8402 -1253.22 GPRESSAVG: 1368600 495.513 55.721 -13.76 52.7682 738.703 -0.993022 3.64374 -8.84426 -1259.62 ENERGY: 1368600 6323.1004 12224.9568 4965.7384 241.0887 -113216.3659 1141.2764 2.5904 0.0000 35134.7252 -53182.8895 307.8286 -88317.6147 -52992.7285 308.5804 -11977.8341 294.5011 454226.2068 -8.9079 -8.4695 SMD 1368700 -15.4955 -7.85051 -7.89687 0 0 -143.173 PRESSURE: 1368700 -11786.9 221.208 0.203216 221.208 -12115.5 114.345 17.7953 79.5233 -13851.6 GPRESSURE: 1368700 403.052 118.958 -77.3434 74.2794 700.933 100.985 -14.2877 41.5543 -1658.13 PRESSAVG: 1368700 677.968 112.334 -24.7097 112.334 638.53 -39.7519 -9.43001 -73.1997 -1352.47 GPRESSAVG: 1368700 671.65 116.765 -23.1172 112.815 634.823 -38.2327 -7.85712 -73.3761 -1345.22 ENERGY: 1368700 6333.9603 11986.4867 5020.6373 249.3567 -113176.1728 982.6282 4.5171 0.0000 35341.7818 -53256.8047 309.6427 -88598.5865 -53063.5361 308.2813 -12584.6693 -184.7160 454282.8011 -11.9896 -12.9153 SMD 1368800 -15.7813 -7.51539 -8.02092 0 0 -100.426 PRESSURE: 1368800 -11347.4 88.7742 -101.88 88.7742 -12574.8 -80.4462 -85.2333 -104.289 -13515.8 GPRESSURE: 1368800 898.09 -25.164 -41.3432 -155.813 151.084 -134.073 -109.255 -170.924 -1495.76 PRESSAVG: 1368800 736.975 -7.68232 16.9933 -7.68232 596.823 61.3584 31.4758 29.559 -1346.41 GPRESSAVG: 1368800 736.786 -11.96 22.8063 -8.46585 592.033 62.0367 32.1415 24.8874 -1354.14 ENERGY: 1368800 6265.4538 12283.3992 5056.5493 245.1847 -113237.3885 1052.3913 2.6014 0.0000 35103.7286 -53228.0803 307.5570 -88331.8089 -53047.3596 308.9141 -12479.3262 -148.8624 454883.8536 -4.2042 -8.4394 SMD 1368900 -16.4188 -6.86558 -8.2999 0 0 -3.85782 PRESSURE: 1368900 -11439.4 145.364 -99.1566 145.364 -12265.2 -453.296 -86.0218 -472.068 -13251.9 GPRESSURE: 1368900 1153.61 -45.2165 11.252 151.842 386.064 -302.216 -248.966 -328.127 -1079.56 PRESSAVG: 1368900 747.951 38.3309 -29.133 38.3309 601.091 0.562088 -13.0321 -21.248 -1411.74 GPRESSAVG: 1368900 746.561 42.4228 -31.6497 48.6436 600.913 -0.865366 -15.1162 -23.9267 -1414.35 ENERGY: 1368900 6409.2365 12203.1346 5024.0015 242.1859 -113833.6654 1399.2261 2.2642 0.0000 35340.1723 -53213.4444 309.6286 -88553.6168 -53031.6469 309.2512 -12318.8421 153.3697 454196.7735 -20.9004 -22.2920 SMD 1369000 -16.3561 -6.96765 -8.11643 0 0 -67.9414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1369000 -11918.1 90.7131 -35.4553 90.7131 -12089.3 116.187 -21.1098 104.94 -14074.7 GPRESSURE: 1369000 426.691 -17.0678 -84.7988 -64.9345 241.665 90.421 -268.138 94.5458 -1895.39 PRESSAVG: 1369000 785.516 -7.49255 -24.1605 -7.49255 621.769 -8.27396 -10.4822 -26.1717 -1351.33 GPRESSAVG: 1369000 786.525 -4.64015 -22.2293 -1.51042 619.387 -16.6061 -19.7662 -20.2338 -1354.11 TIMING: 1369000 CPU: 2519.95, 0.0241096/step Wall: 2519.95, 0.0241096/step, 39.446 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1369000 6436.9934 12224.5698 5046.5297 263.5860 -113303.6770 1159.9675 2.1593 0.0000 34989.1612 -53180.7100 306.5533 -88169.8711 -53003.1475 309.3394 -12694.0600 -409.0096 455697.3282 18.6524 17.2668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1369000 WRITING COORDINATES TO DCD FILE AT STEP 1369000 WRITING COORDINATES TO RESTART FILE AT STEP 1369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1369000 FINISHED WRITING RESTART VELOCITIES SMD 1369100 -16.0807 -7.38375 -8.10866 0 0 -70.9861 PRESSURE: 1369100 -11258.6 65.8093 -323.96 65.8093 -11249.4 -109.348 -313.399 -126.458 -12986.1 GPRESSURE: 1369100 817.572 48.8961 -213.015 66.2586 723.218 -61.8977 -43.7705 -249.617 -982.761 PRESSAVG: 1369100 646.08 23.3941 -58.6565 23.3941 656.664 -52.3027 -46.2917 -66.4508 -1361.38 GPRESSAVG: 1369100 639.271 17.3599 -64.0342 17.5988 663.363 -39.2983 -40.1983 -67.4205 -1358.7 ENERGY: 1369100 6309.2278 12240.0241 5023.5551 245.0507 -113431.3096 1167.9850 2.5901 0.0000 35283.7145 -53159.1622 309.1340 -88442.8768 -52979.9197 308.6784 -11831.3602 186.0095 455004.8122 -19.5470 -18.6896 SMD 1369200 -15.7452 -7.45695 -8.0763 0 0 -82.5743 PRESSURE: 1369200 -11258.6 20.6335 -548.046 20.6335 -11956.7 181.571 -540.996 156.117 -13159.8 GPRESSURE: 1369200 590.021 -65.7115 -468.797 47.2801 202.614 5.1094 -352.296 219.612 -1317.61 PRESSAVG: 1369200 712.183 41.9673 -37.3348 41.9673 657.377 82.9016 -26.6891 61.1242 -1453.93 GPRESSAVG: 1369200 716.918 53.2119 -35.9925 27.9373 651.018 77.9255 -21.8912 56.2303 -1450.29 ENERGY: 1369200 6242.3989 12307.2315 5012.3706 234.2546 -113266.4036 1228.9962 3.1614 0.0000 35047.5079 -53190.4824 307.0645 -88237.9903 -53000.6707 308.7271 -12125.0422 -174.9906 455474.5890 -28.1227 -27.4504 SMD 1369300 -15.3517 -7.23375 -8.20897 0 0 -36.8343 PRESSURE: 1369300 -11266.3 -264.878 -219.3 -264.878 -11760.6 96.9592 -213.918 74.8967 -13475.6 GPRESSURE: 1369300 868.532 -213.008 -69.4427 -154.211 523.854 212.127 -165.989 -176.081 -1538.12 PRESSAVG: 1369300 741.053 5.45196 -97.4529 5.45196 666.612 18.2129 -91.1944 -5.68494 -1380.63 GPRESSAVG: 1369300 749.685 8.14837 -98.678 11.8898 667.947 14.2058 -100.563 -0.908802 -1381.76 ENERGY: 1369300 6405.3833 12261.2512 5031.3714 244.0479 -113293.5471 1133.6740 3.2633 0.0000 35048.7308 -53165.8252 307.0752 -88214.5561 -52985.6141 307.5120 -12167.4857 -48.5770 455461.4152 9.0107 11.9566 SMD 1369400 -15.1067 -7.21381 -7.97507 0 0 -118.438 PRESSURE: 1369400 -11516 -3.08934 66.1397 -3.08934 -11379.2 -248.316 76.8607 -272.335 -13784.3 GPRESSURE: 1369400 713.571 23.7349 209.515 -174.612 610.624 -120.501 -71.6707 -178.811 -1691.07 PRESSAVG: 1369400 761.506 16.9537 -39.2444 16.9537 468.992 -55.5709 -33.2482 -77.735 -1260.14 GPRESSAVG: 1369400 759.341 -10.0008 -41.6887 15.4579 471.622 -52.0312 -32.5823 -81.9605 -1261.55 ENERGY: 1369400 6351.4607 12161.0728 5045.8634 249.9293 -113318.1173 1197.1789 5.1244 0.0000 35130.8600 -53176.6278 307.7947 -88307.4878 -52989.7312 309.1040 -12226.4867 -122.2922 455181.8602 -9.8800 -10.1946 SMD 1369500 -15.4482 -7.66144 -7.75238 0 0 -196.147 PRESSURE: 1369500 -11778.3 -225.463 -60.4919 -225.463 -11414.5 -392.535 -41.0711 -414.929 -13093.4 GPRESSURE: 1369500 688.649 -23.384 -9.19932 -127.334 855.133 -279.685 90.4841 -198.017 -939.682 PRESSAVG: 1369500 830.559 -52.0524 20.0611 -52.0524 467.653 -155.763 34.9421 -179.905 -1256.1 GPRESSAVG: 1369500 828.121 -30.0388 22.4266 -53.323 479.329 -163.059 37.1902 -169.63 -1254.29 ENERGY: 1369500 6303.0463 12217.3839 5068.0094 247.2120 -113333.5799 1182.3968 4.8297 0.0000 35068.3777 -53242.3240 307.2473 -88310.7017 -53057.0750 307.5801 -12095.3892 201.3667 453985.1035 14.0376 17.7188 SMD 1369600 -15.5511 -8.02272 -8.31923 0 -0 0.427014 PRESSURE: 1369600 -12197.3 124.134 3.68301 124.134 -11991.2 -664.41 27.1072 -675.958 -13820.1 GPRESSURE: 1369600 641.912 148.499 -121.1 123.807 339.59 -323.503 -99.2513 -315.497 -1514.87 PRESSAVG: 1369600 680.478 20.7587 -9.96677 20.7587 548.433 -212.567 10.8881 -229.512 -1190.08 GPRESSAVG: 1369600 683.342 20.947 -19.8608 14.362 541.939 -197.937 24.174 -234.339 -1193.09 ENERGY: 1369600 6473.6782 12296.5921 5025.8508 244.2893 -113244.8054 1014.5326 3.6797 0.0000 34984.3690 -53201.8136 306.5113 -88186.1827 -53027.4500 308.2183 -12669.5364 -177.7910 455415.5673 12.9428 10.7297 SMD 1369700 -15.3365 -7.60774 -7.74796 0 0 -198.376 PRESSURE: 1369700 -11351.1 429.98 599.288 429.98 -11199.7 -420.751 616.535 -423.168 -13034 GPRESSURE: 1369700 1198.39 218.346 516.594 115.396 1253.44 -134.754 250.011 -133.482 -779.517 PRESSAVG: 1369700 608.553 53.8114 29.3875 53.8114 573.378 -105.133 47.8707 -111.336 -1199.55 GPRESSAVG: 1369700 608.678 44.2679 35.1314 58.476 565.546 -105.192 29.0018 -109.335 -1201.07 ENERGY: 1369700 6418.3961 12231.6553 5054.0260 233.1586 -113553.5932 1442.4630 2.1259 0.0000 35051.8872 -53119.8810 307.1028 -88171.7682 -52939.7562 308.5216 -11861.5781 557.4368 454677.5867 -5.8717 -8.9495 SMD 1369800 -15.4686 -7.75259 -7.76402 0 0 -193.144 PRESSURE: 1369800 -11221.9 80.1214 106.357 80.1214 -11963.3 -352.261 121.123 -365.283 -13066.7 GPRESSURE: 1369800 921.128 5.35362 -5.94322 -54.6719 555.977 -56.0908 106.619 -310.48 -882.728 PRESSAVG: 1369800 668.538 -5.45387 86.8624 -5.45387 544.848 -70.8727 104.605 -80.8669 -1177.88 GPRESSAVG: 1369800 660.453 -4.09314 96.5588 -7.7224 545.065 -80.0501 103.87 -69.8764 -1169.08 ENERGY: 1369800 6401.1777 12167.0350 5036.8720 249.2671 -113526.5327 1338.3725 3.5736 0.0000 35244.5113 -53085.7235 308.7905 -88330.2348 -52903.8878 308.9739 -12083.9884 198.1259 455127.6392 11.8353 12.1467 SMD 1369900 -15.6487 -7.88057 -8.02336 0 0 -103.398 PRESSURE: 1369900 -11627 -120.528 84.8775 -120.528 -11724.9 162.785 99.7193 144.632 -13752.9 GPRESSURE: 1369900 326.043 -245.005 178.854 -79.1662 427.946 12.0055 180.933 26.8833 -1695.99 PRESSAVG: 1369900 704.794 -17.0403 5.58234 -17.0403 578.899 -136.054 21.278 -149.7 -1289.84 GPRESSAVG: 1369900 709.307 -6.18569 -1.12497 -8.27355 580.032 -141.395 32.7198 -157.899 -1293.99 ENERGY: 1369900 6414.4914 12287.9138 5058.1233 260.0436 -113232.5115 1036.5611 2.5157 0.0000 35052.8260 -53120.0366 307.1111 -88172.8626 -52941.5587 309.3540 -12368.2880 -313.9997 457186.8825 -2.0488 -1.5493 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1370000 -15.7583 -7.29979 -8.19423 0 0 -44.3878 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1370000 -11250.9 222.832 -163.775 222.832 -11663.5 -472.558 -149.561 -492.277 -13325.6 GPRESSURE: 1370000 792.213 136.744 62.7208 300.237 736.683 -396.343 -24.5626 -197.027 -1149.74 PRESSAVG: 1370000 554.658 23.9025 26.4643 23.9025 651.728 -92.4402 43.5438 -113.641 -1235.89 GPRESSAVG: 1370000 559.372 12.3188 31.1986 20.52 656.409 -82.3437 41.6486 -120.97 -1240.02 TIMING: 1370000 CPU: 2542.85, 0.0229032/step Wall: 2542.85, 0.0229032/step, 37.4658 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370000 6398.8106 12210.1481 4987.2675 243.4516 -113759.8628 1596.1589 2.2616 0.0000 35211.6699 -53110.0945 308.5028 -88321.7644 -52930.6140 308.7457 -12079.9813 126.3859 456252.8164 -9.8355 -8.0783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1370000 WRITING COORDINATES TO DCD FILE AT STEP 1370000 WRITING COORDINATES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART VELOCITIES SMD 1370100 -15.9024 -7.25452 -7.85997 0 0 -160.855 PRESSURE: 1370100 -11876.5 -180.096 70.3365 -180.096 -11532.4 -50.9127 70.3921 -70.0641 -13253.8 GPRESSURE: 1370100 636.686 -195.155 -29.3244 -91.6095 558.587 53.4472 238.382 -14.9271 -1126.97 PRESSAVG: 1370100 584.138 0.152766 7.22474 0.152766 663.187 9.16332 11.9695 -10.1001 -1272.63 GPRESSAVG: 1370100 576.396 4.77223 1.64833 -6.11591 664.296 6.59248 9.80139 -3.3368 -1265.71 ENERGY: 1370100 6404.2156 12226.2804 5026.2562 229.3743 -113665.0680 1373.2969 2.1530 0.0000 35367.4456 -53036.0460 309.8676 -88403.4917 -52853.2241 309.4562 -12220.8962 22.7664 455393.6094 -8.4349 -8.3392 SMD 1370200 -15.8911 -7.57116 -7.86616 0 0 -159.052 PRESSURE: 1370200 -11932.8 55.7099 -176.734 55.7099 -11945.1 43.1871 -172.893 23.0325 -13538.1 GPRESSURE: 1370200 498.02 -213.207 -116.856 30.0344 627.497 185.087 -107.531 -46.5546 -1507.82 PRESSAVG: 1370200 624.395 8.10456 -8.09115 8.10456 696.946 -6.75737 -7.17689 -25.6488 -1336.2 GPRESSAVG: 1370200 623.293 15.3179 -0.840168 4.06918 687.547 -11.0634 -5.48872 -27.9357 -1329.99 ENERGY: 1370200 6407.2342 12471.1112 4995.1277 247.6140 -113607.3924 1186.5973 2.8159 0.0000 35287.3707 -53009.5214 309.1660 -88296.8922 -52820.5651 310.1161 -12472.0318 -127.4353 455758.8325 -4.9527 -6.3819 SMD 1370300 -16.4012 -7.0042 -7.68293 0 0 -223.051 PRESSURE: 1370300 -11398.6 582.675 11.3878 582.675 -11926.3 57.8702 17.5243 42.0818 -13797.8 GPRESSURE: 1370300 619.449 194.931 -11.6142 123.461 785.002 177.732 -66.622 188.078 -1756.47 PRESSAVG: 1370300 623.049 11.1964 109.912 11.1964 648.054 9.04365 116.394 -7.19522 -1186.4 GPRESSAVG: 1370300 625.041 4.50673 110.401 29.3949 650.816 10.9024 111.793 1.59989 -1196.6 ENERGY: 1370300 6317.6974 12337.8831 4985.2752 223.9289 -113254.4085 1026.6887 1.1786 0.0000 35324.1502 -53037.6064 309.4882 -88361.7566 -52851.1573 308.8688 -12374.2057 -117.3402 455814.8294 28.2328 26.4204 SMD 1370400 -16.2012 -7.03534 -8.29418 0 0 -11.0524 PRESSURE: 1370400 -11563.1 200.46 130.153 200.46 -11819.7 244.474 134.298 224.327 -13325.2 GPRESSURE: 1370400 501.454 121.214 291.17 105.63 578.098 105.682 86.5702 29.3888 -1164.16 PRESSAVG: 1370400 637.969 129.97 41.2281 129.97 669.984 0.529056 47.3089 -18.6526 -1307.55 GPRESSAVG: 1370400 638.1 139.061 48.282 113.113 674.361 9.48768 48.1678 -23.6081 -1306.74 ENERGY: 1370400 6389.0803 12268.4549 5019.5539 238.7609 -113229.6430 1182.6596 1.1424 0.0000 35156.4457 -52973.5455 308.0189 -88129.9912 -52782.8713 308.9790 -12236.0064 -28.2033 456956.2320 0.1328 1.9077 SMD 1370500 -16.5622 -7.35842 -7.96533 0 0 -125.642 PRESSURE: 1370500 -11669.8 -330.374 -35.1404 -330.374 -11720.3 187.094 -27.0258 168.513 -13287.3 GPRESSURE: 1370500 462.743 -287.515 29.497 -281.144 791.613 65.8274 205.812 113.714 -1281.91 PRESSAVG: 1370500 625.251 -8.97246 -4.35644 -8.97246 616.33 38.2502 2.21899 19.3061 -1139.67 GPRESSAVG: 1370500 625.831 -16.8291 -14.7993 -0.654283 607.836 32.8271 3.68835 13.982 -1127.57 ENERGY: 1370500 6298.7129 12343.5962 5001.8128 250.6650 -113225.5529 1166.6195 1.0477 0.0000 35191.8841 -52971.2147 308.3294 -88163.0987 -52781.5060 309.2563 -12225.8226 -9.1847 457249.3203 33.9707 35.3663 SMD 1370600 -16.5018 -6.93178 -8.2488 0 0 -27.5144 PRESSURE: 1370600 -11547 -81.1727 245.396 -81.1727 -11518.8 -13.9551 257.735 -22.6744 -13591.4 GPRESSURE: 1370600 421.518 -157.417 133.946 -47.6946 742.892 -15.4557 283.487 73.1372 -1145.56 PRESSAVG: 1370600 611.655 -32.4568 -15.1178 -32.4568 641.135 38.42 -4.58011 22.4022 -1258.74 GPRESSAVG: 1370600 613.945 -27.4292 -12.9151 -23.5022 647.749 39.8416 -8.03672 33.9357 -1268.93 ENERGY: 1370600 6420.2697 12320.9581 5052.2516 239.5331 -113601.9824 1353.1334 1.7707 0.0000 35244.6441 -52969.4218 308.7917 -88214.0659 -52780.5132 309.4881 -12219.0526 6.2833 456529.2279 -1.9848 -2.4138 SMD 1370700 -16.7138 -6.99222 -8.01896 0 0 -107.705 PRESSURE: 1370700 -11724.2 98.4386 287.483 98.4386 -11862.8 289.735 297.251 278.293 -13248 GPRESSURE: 1370700 669.655 -51.8718 209.108 -34.2881 730.682 218.401 194.039 191.101 -1218.02 PRESSAVG: 1370700 525.99 -52.7112 115.897 -52.7112 648.502 172.183 126.492 161.807 -1257.49 GPRESSAVG: 1370700 523.001 -56.2639 108.786 -62.9309 651.713 170.515 116.768 149.158 -1258.61 ENERGY: 1370700 6427.9235 12293.3464 5080.7405 240.9956 -113389.5365 1132.2273 1.7565 0.0000 35162.9666 -53049.5802 308.0760 -88212.5468 -52859.1200 308.5224 -12278.3424 60.7719 456562.4108 -27.6644 -27.9653 SMD 1370800 -16.6747 -7.15737 -8.56677 0 -0 82.2528 PRESSURE: 1370800 -11721.6 -148.801 591.641 -148.801 -11851.6 65.3118 595.834 50.5349 -13158 GPRESSURE: 1370800 581.313 -120.674 494.002 -54.6874 372.157 272.658 343.693 98.9422 -1133.24 PRESSAVG: 1370800 608.92 -26.5171 100.037 -26.5171 580.448 -10.0999 111.09 -22.4092 -1203.78 GPRESSAVG: 1370800 607.164 -32.1984 96.3353 -24.7183 574.577 -9.89472 114.589 -20.8817 -1205.03 ENERGY: 1370800 6410.5836 12196.8422 5064.9945 252.3954 -113209.8177 1102.0664 2.1155 0.0000 35142.6711 -53038.1491 307.8982 -88180.8202 -52856.9592 308.3869 -12243.7346 -59.9232 456546.6423 -4.8043 -7.7643 SMD 1370900 -16.8882 -6.84526 -8.37825 0 -0 16.4141 PRESSURE: 1370900 -11568.8 -601.661 303.195 -601.661 -11070.8 56.7542 300.352 48.914 -13458.1 GPRESSURE: 1370900 836.775 -332.308 229.238 -484.18 918.121 247.458 172.463 247.751 -1325.36 PRESSAVG: 1370900 617.405 -53.8193 -0.976187 -53.8193 703.843 64.9665 -1.3017 54.8862 -1255.67 GPRESSAVG: 1370900 623.202 -53.3133 6.28288 -49.9496 705.824 66.1969 3.86861 59.9565 -1258.85 ENERGY: 1370900 6423.8194 12323.5334 4972.4628 240.5680 -113539.3318 1354.9866 1.9978 0.0000 35190.1765 -53031.7874 308.3144 -88221.9639 -52848.6638 308.6712 -12032.5740 143.1784 456233.8909 21.8589 23.3917 SMD 1371000 -16.5065 -7.33458 -8.21949 0 0 -39.0841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1371000 -11797.5 2.30418 118.808 2.30418 -11461.1 -151.12 126.835 -160.181 -13273.9 GPRESSURE: 1371000 615.546 56.7704 -27.1849 8.65912 767.518 -80.5071 53.5198 235.454 -1387.06 PRESSAVG: 1371000 688.775 -28.1658 185.575 -28.1658 648.176 49.8625 190.447 39.3643 -1337.23 GPRESSAVG: 1371000 682.585 -26.5505 185.972 -33.5858 655.666 50.5395 187.916 31.8289 -1327.54 TIMING: 1371000 CPU: 2565.67, 0.022825/step Wall: 2565.67, 0.022825/step, 37.3316 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1371000 6432.3241 12232.2880 4980.8039 263.9979 -113368.5625 1247.5932 2.6176 0.0000 35194.7382 -53014.1998 308.3544 -88208.9379 -52831.3553 309.1368 -12177.4922 -1.3304 456531.7956 -0.0923 3.5703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1371000 WRITING COORDINATES TO DCD FILE AT STEP 1371000 WRITING COORDINATES TO RESTART FILE AT STEP 1371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1371000 FINISHED WRITING RESTART VELOCITIES SMD 1371100 -16.2011 -7.66478 -8.23265 0 0 -34.8598 PRESSURE: 1371100 -12317.2 100.361 90.1307 100.361 -11675.7 -63.1981 101.116 -73.5388 -13041.5 GPRESSURE: 1371100 200.577 69.2611 -105.523 103.305 317.336 93.6192 0.245957 53.0676 -1178.8 PRESSAVG: 1371100 662.235 3.44522 -58.6664 3.44522 572.839 37.9642 -50.3869 30.9151 -1220.56 GPRESSAVG: 1371100 668.005 -6.1224 -52.1643 12.6363 569.848 36.1457 -49.3345 38.2528 -1229.23 ENERGY: 1371100 6422.3390 12152.0008 4974.0265 238.4671 -113380.0353 1325.9859 3.9053 0.0000 35198.1120 -53065.1987 308.3840 -88263.3107 -52884.9702 309.0446 -12344.7935 -220.2950 456652.7608 4.8377 2.8752 SMD 1371200 -16.5434 -7.52496 -8.82267 0 -0 169.763 PRESSURE: 1371200 -12052.4 246.788 -91.3317 246.788 -11979.8 -228.838 -84.0145 -245.388 -12936.1 GPRESSURE: 1371200 332.126 198.805 -291.651 228.876 537.969 -117.623 -45.7837 -211.081 -944.638 PRESSAVG: 1371200 447.652 35.5942 93.6783 35.5942 657.598 -65.6801 103.436 -79.114 -1191 GPRESSAVG: 1371200 447.478 45.837 84.8651 18.4742 653.323 -61.9338 108.368 -79.8253 -1188.98 ENERGY: 1371200 6374.8684 12266.7065 5008.7875 258.6883 -113134.4993 1117.2672 2.8345 0.0000 35145.7625 -52959.5843 307.9253 -88105.3468 -52774.3387 309.4550 -12322.7728 -24.8478 457764.3869 -28.5841 -29.3927 LDB: ============= START OF LOAD BALANCING ============== 2577.89 LDB: ============== END OF LOAD BALANCING =============== 2577.89 SMD 1371300 -16.4893 -7.39025 -8.32995 0 0 -1.75346 PRESSURE: 1371300 -12093.1 251.421 176.21 251.421 -11412.5 92.2023 183.56 78.948 -13387.5 GPRESSURE: 1371300 416.519 98.6681 -5.51387 262.89 643.962 123.586 35.9216 -108.186 -1373.85 PRESSAVG: 1371300 435.897 -12.8913 66.8282 -12.8913 662.677 -106.597 72.1956 -122.317 -1129.12 GPRESSAVG: 1371300 430.659 -15.4622 79.2627 -4.04475 667.295 -100.401 67.1142 -125.279 -1134.08 ENERGY: 1371300 6416.2216 12395.0737 4936.6237 256.0420 -113064.3191 1158.1536 3.1871 0.0000 34983.2835 -52915.7339 306.5018 -87899.0175 -52727.0701 309.6020 -12297.7144 -104.4575 457830.1460 -10.1817 -12.0408 LDB: ============= START OF LOAD BALANCING ============== 2580.18 LDB: TIME 2580.18 LOAD: AVG 1.50563 MAX 1.5575 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2243 LDB: TIME 2580.18 LOAD: AVG 1.50563 MAX 1.5575 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2243 LDB: ============== END OF LOAD BALANCING =============== 2580.19 SMD 1371400 -16.1608 -7.39222 -8.32849 0 0 -2.61034 PRESSURE: 1371400 -12066.8 51.7128 58.1426 51.7128 -11660.7 365.586 65.7851 348.908 -13051.2 GPRESSURE: 1371400 402.743 46.1014 -124.64 22.8298 555.953 169.159 76.4415 295.955 -1295.41 PRESSAVG: 1371400 534.223 71.4406 -9.7466 71.4406 670.428 -128.848 -2.48759 -144.128 -1259.1 GPRESSAVG: 1371400 538.05 74.5273 -12.4687 69.1362 663.509 -139.02 4.88887 -140.31 -1255.47 ENERGY: 1371400 6445.6119 12250.7506 4959.9776 280.2663 -113591.7182 1359.8132 2.7185 0.0000 35298.1257 -52994.4543 309.2602 -88292.5800 -52813.1460 309.4178 -12259.5401 -112.2383 457004.3308 -18.1494 -17.9713 SMD 1371500 -16.3845 -7.05284 -8.29717 0 0 -13.8359 PRESSURE: 1371500 -11225.8 182.163 71.8594 182.163 -11836.9 117.146 78.7885 102.609 -13204 GPRESSURE: 1371500 738.466 65.0978 -19.8794 49.2177 311.728 122.604 64.1595 6.55577 -1360.85 PRESSAVG: 1371500 595.98 14.7261 26.1939 14.7261 536.278 43.9867 31.7181 30.041 -1184.74 GPRESSAVG: 1371500 590.393 27.6846 25.8857 16.095 539.591 50.8056 34.8105 27.4024 -1180.98 ENERGY: 1371500 6353.2524 12225.5006 5007.5569 260.0080 -113000.3918 1025.3832 2.5771 0.0000 35109.7518 -53016.3617 307.6098 -88126.1136 -52828.0676 309.2682 -12088.8929 -103.5530 457862.7778 -17.4933 -16.9984 SMD 1371600 -16.4031 -7.08937 -8.44914 0 -0 38.6087 PRESSURE: 1371600 -11620.1 233.927 -157.148 233.927 -11054.4 -134.202 -155.388 -152.851 -13431.5 GPRESSURE: 1371600 787.076 294.891 19.6617 149.8 961.6 -119.178 -179.31 -40.5208 -1441.44 PRESSAVG: 1371600 567.263 134.276 31.4362 134.276 654.515 -40.6544 34.0292 -59.1916 -1254.51 GPRESSAVG: 1371600 578.97 112.778 22.1048 136.032 654.514 -39.4608 31.0549 -55.0786 -1260.95 ENERGY: 1371600 6381.9842 12235.1059 4991.0800 225.4635 -113303.0951 1271.0457 2.6650 0.0000 35152.7001 -53043.0507 307.9861 -88195.7508 -52860.7783 309.0231 -12035.3584 102.4136 456318.5378 -10.9120 -9.1538 SMD 1371700 -16.513 -7.51684 -8.01721 0 0 -111.787 PRESSURE: 1371700 -11498.4 -246.115 -90.6925 -246.115 -11843.1 -187.669 -86.1747 -201.003 -13457.9 GPRESSURE: 1371700 696.692 17.8403 -194.503 27.543 416.918 -130.731 -43.115 -78.1697 -1372.29 PRESSAVG: 1371700 710.721 65.3816 52.4461 65.3816 620.937 72.0723 54.3244 57.1596 -1272.57 GPRESSAVG: 1371700 702.597 69.6072 55.5698 79.6517 620.017 69.0547 49.1165 58.1144 -1267.06 ENERGY: 1371700 6408.7546 12361.9240 4942.4743 264.8717 -113719.3576 1505.6113 2.4737 0.0000 35238.5102 -52994.7379 308.7379 -88233.2481 -52805.2166 309.9380 -12266.4505 -86.2279 455921.3098 19.6963 18.5165 SMD 1371800 -15.7455 -7.78899 -7.9437 0 0 -137.671 PRESSURE: 1371800 -11126.5 -17.0477 317.691 -17.0477 -11473.5 -212.104 320.89 -223.093 -13071.6 GPRESSURE: 1371800 957.105 30.243 99.8247 16.6303 650.231 -106.857 30.8126 -25.2909 -943.331 PRESSAVG: 1371800 713.429 -5.37859 -52.7292 -5.37859 477.578 -53.7732 -50.0938 -65.8167 -1235.64 GPRESSAVG: 1371800 714.938 -3.64941 -55.5221 -4.09005 473.462 -51.7577 -39.1964 -72.2704 -1232.13 ENERGY: 1371800 6441.2177 12215.9024 4978.4569 248.6951 -113563.2614 1334.9667 2.4067 0.0000 35416.5383 -52925.0776 310.2977 -88341.6160 -52744.3876 310.4464 -11890.5385 221.3348 456687.2892 -14.8761 -14.5774 SMD 1371900 -15.718 -7.68759 -7.57493 0 0 -266.127 PRESSURE: 1371900 -11402.5 -117.529 -117.702 -117.529 -11546.7 25.8729 -107.025 3.79397 -13286.7 GPRESSURE: 1371900 754.307 -41.7622 -96.0842 55.4584 527.047 165.467 -72.4608 172.541 -1202.42 PRESSAVG: 1371900 605.926 34.6601 58.4747 34.6601 639.387 -45.6171 66.5921 -61.0088 -1223.74 GPRESSAVG: 1371900 609.515 41.1457 61.4578 22.4828 642.767 -47.1708 68.3678 -54.8627 -1227.24 ENERGY: 1371900 6431.8266 12297.4014 5016.7332 237.0127 -113480.8761 1202.9985 2.9085 0.0000 35379.7677 -52912.2274 309.9755 -88291.9951 -52729.0786 310.2856 -12078.6326 26.3115 456382.5787 7.1907 8.3460 SMD 1372000 -15.4919 -8.16538 -8.01664 0 0 -113.029 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1372000 -11667.3 204.75 -122.125 204.75 -11484.5 -70.8294 -116.668 -89.2916 -12973.6 GPRESSURE: 1372000 785.071 112.171 -126.386 184.754 729.485 -86.184 -6.20983 -35.034 -825.024 PRESSAVG: 1372000 614.607 27.0028 17.7668 27.0028 521.883 -9.14746 25.5882 -28.7349 -1179.32 GPRESSAVG: 1372000 609.093 19.53 23.4541 25.494 523.219 -4.23288 16.9227 -26.7396 -1175.89 TIMING: 1372000 CPU: 2588.6, 0.0229258/step Wall: 2588.6, 0.0229258/step, 37.4901 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1372000 6377.8717 12257.7342 4989.7925 240.0698 -113282.7498 1226.3287 4.4447 0.0000 35235.7167 -52950.7914 308.7134 -88186.5081 -52761.7781 309.3775 -12041.7814 229.8439 456465.0721 -14.2775 -14.5268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1372000 WRITING COORDINATES TO DCD FILE AT STEP 1372000 WRITING COORDINATES TO RESTART FILE AT STEP 1372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1372000 FINISHED WRITING RESTART VELOCITIES SMD 1372100 -15.2306 -8.00469 -8.02651 0 0 -109.947 PRESSURE: 1372100 -11773.2 -107.227 -175.809 -107.227 -11307 4.19676 -172.379 6.08565 -13228.7 GPRESSURE: 1372100 646.456 -145.97 -178.515 20.0702 641.415 61.9579 -127.881 70.168 -1152.92 PRESSAVG: 1372100 523.193 67.4187 71.7712 67.4187 658.344 41.5622 73.8375 32.29 -1187.59 GPRESSAVG: 1372100 531.657 72.6153 69.5334 67.8797 651.553 36.6061 77.9976 26.0194 -1186.55 ENERGY: 1372100 6315.7018 12393.1070 4980.4392 239.3019 -113197.2847 1057.6708 3.0671 0.0000 35253.6534 -52954.3436 308.8706 -88207.9969 -52767.8537 308.5984 -12102.9538 44.9842 457177.3037 -2.0171 -1.1141 SMD 1372200 -15.1696 -7.81224 -7.77758 0 0 -196.77 PRESSURE: 1372200 -11995.8 -35.6015 15.6626 -35.6015 -11604.3 -196.351 17.5886 -209.314 -13759.8 GPRESSURE: 1372200 480.482 -147.467 -166.687 15.1961 753.443 14.7397 -109.558 179.603 -1494.26 PRESSAVG: 1372200 673.543 25.9532 12.381 25.9532 532.227 82.6065 16.1497 74.0426 -1206.82 GPRESSAVG: 1372200 668.216 25.6546 0.707202 26.7709 539.139 78.2187 11.7048 72.1418 -1209.73 ENERGY: 1372200 6391.6731 12430.7829 4995.6420 254.3526 -113564.0641 1297.4385 2.8580 0.0000 35151.7954 -53039.5216 307.9782 -88191.3170 -52847.7476 309.7112 -12453.3062 -86.7793 455611.3872 -0.3515 -0.7924 SMD 1372300 -15.8747 -8.04392 -7.62402 0 0 -250.466 PRESSURE: 1372300 -11933.7 43.2996 415.71 43.2996 -11414.6 -8.183 420.431 -24.2963 -13325.2 GPRESSURE: 1372300 451.047 10.1726 266.932 -21.5197 748.148 76.0668 173.063 110.476 -1145 PRESSAVG: 1372300 580.653 71.9205 121.018 71.9205 661.82 93.2013 124.528 81.4079 -1210.03 GPRESSAVG: 1372300 575.979 67.8557 125.495 70.2471 660.121 95.0804 123.473 78.5227 -1215.29 ENERGY: 1372300 6405.2820 12337.2489 5018.8745 260.8773 -113369.3130 1110.3603 3.0447 0.0000 35181.4276 -53052.1978 308.2378 -88233.6254 -52866.2669 309.1992 -12224.5027 18.0648 456090.0416 10.8125 6.9366 SMD 1372400 -15.8291 -8.04468 -7.80135 0 0 -189.21 PRESSURE: 1372400 -12392.3 -298.99 302.071 -298.99 -11925.6 25.479 311.637 3.79102 -13567 GPRESSURE: 1372400 21.8154 -56.2307 105.008 -134.918 190.156 -208.914 220.08 65.6152 -1539.75 PRESSAVG: 1372400 562.246 -57.5269 121.862 -57.5269 649.746 80.6985 128.541 63.856 -1171.74 GPRESSAVG: 1372400 569.396 -47.0401 119.612 -59.4027 644.81 85.354 122.384 61.8105 -1173.73 ENERGY: 1372400 6471.5104 12151.1732 5048.9207 244.1816 -113407.8131 1148.5456 3.9877 0.0000 35333.6808 -53005.8130 309.5717 -88339.4939 -52830.6371 308.7449 -12628.2909 -442.5924 456217.9619 13.4185 13.4927 SMD 1372500 -15.3758 -7.76575 -8.27147 0 0 -26.2398 PRESSURE: 1372500 -11868.4 -648.732 -74.535 -648.732 -11602.3 161.992 -59.6976 132.752 -12885.8 GPRESSURE: 1372500 611.464 -304.927 -172.318 -350.74 686.994 104.862 -133.463 -20.5348 -1072.89 PRESSAVG: 1372500 429.213 -41.9219 144.503 -41.9219 773.757 95.1865 158.18 67.9486 -1277.3 GPRESSAVG: 1372500 428.359 -56.8515 155.952 -32.4352 770.052 89.2079 155.617 72.9598 -1271.57 ENERGY: 1372500 6483.5483 12294.0103 5024.7974 248.1993 -113395.5983 1161.6579 4.0363 0.0000 35180.7493 -52998.5995 308.2318 -88179.3488 -52819.4182 309.2843 -12118.8481 75.1882 454978.7537 -24.7774 -24.3857 SMD 1372600 -15.2312 -7.34574 -8.53515 0 -0 65.0138 PRESSURE: 1372600 -12214.5 -438.497 93.6693 -438.497 -10897.8 105.181 97.454 72.1482 -12692.1 GPRESSURE: 1372600 174.241 -237.264 135.497 -213.451 1069.75 4.22511 213.107 -73.2056 -1087.18 PRESSAVG: 1372600 555.475 -137.752 143.791 -137.752 669.538 117.398 154.702 85.9585 -1225.62 GPRESSAVG: 1372600 549.661 -131.624 138.514 -146.476 685.417 121.349 171.389 86.3077 -1232.28 ENERGY: 1372600 6525.4458 12256.2942 4931.9138 221.4086 -113311.4375 1182.9793 2.5944 0.0000 35189.0618 -53001.7396 308.3047 -88190.8014 -52820.1885 309.8169 -11934.7547 52.2719 454103.4219 -0.2020 0.9312 SMD 1372700 -15.3852 -7.51405 -8.31716 0 0 -11.0603 PRESSURE: 1372700 -11649.6 39.5458 67.9697 39.5458 -11455.9 103.388 76.9355 78.0132 -12919.2 GPRESSURE: 1372700 515.834 125.097 149.815 133.498 641.803 116.656 159.514 151.339 -1113.46 PRESSAVG: 1372700 418.891 -104.815 124.998 -104.815 760.34 136.981 132.339 106.158 -1205.86 GPRESSAVG: 1372700 428.155 -106.644 129.231 -113.129 748.045 134.937 118.982 111.792 -1207 ENERGY: 1372700 6430.2001 12294.4722 4981.5357 236.9081 -113146.7892 1074.4692 1.7026 0.0000 35131.0052 -52996.4961 307.7960 -88127.5012 -52812.8823 309.1047 -12008.2566 14.7265 454580.9909 -8.8758 -10.2682 SMD 1372800 -15.6102 -7.70886 -7.80135 0 0 -190.599 PRESSURE: 1372800 -11611.7 -300.85 -18.8388 -300.85 -12065.7 126.255 -7.09076 98.7597 -12799.7 GPRESSURE: 1372800 642.839 -48.3046 126.116 76.4165 426.033 -10.8412 -127.466 -172.846 -1138.72 PRESSAVG: 1372800 625.183 -75.4918 70.1105 -75.4918 606.77 25.5059 82.909 1.54171 -1217.56 GPRESSAVG: 1372800 620.507 -79.4184 65.9192 -73.157 620.383 34.0692 80.0913 -10.5532 -1213.17 ENERGY: 1372800 6459.5463 12254.7179 4966.2464 243.6826 -113179.3734 1146.0947 2.4135 0.0000 35166.9521 -52939.7199 308.1110 -88106.6720 -52755.1516 309.3578 -12159.0144 -23.2825 455119.9220 4.7990 9.2398 SMD 1372900 -15.5176 -7.87951 -8.04766 0 0 -105.377 PRESSURE: 1372900 -11690.1 -132.294 27.8908 -132.294 -11832.9 367.203 30.8797 338.857 -12742.1 GPRESSURE: 1372900 538.592 -125.457 -222.774 -122.001 474.973 197.876 -34.4307 194.207 -1124.6 PRESSAVG: 1372900 558.412 -92.8135 54.9466 -92.8135 541.166 60.0139 62.1263 32.9834 -1095.14 GPRESSAVG: 1372900 562.489 -89.8488 50.9495 -93.2715 531.095 51.2087 56.8065 41.5495 -1090.36 ENERGY: 1372900 6439.1815 12160.1787 5020.3573 244.0154 -113051.4336 1059.9490 1.8389 0.0000 35195.2308 -52930.6821 308.3587 -88125.9129 -52736.6998 308.8934 -12088.3732 -37.0114 455524.9415 1.4795 1.0751 SMD 1373000 -15.1601 -7.93478 -8.36357 0 -0 4.0184 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1373000 -11486.8 100.951 81.7098 100.951 -11574.3 260.709 76.8176 242.741 -13144.4 GPRESSURE: 1373000 718.109 20.2158 -112.63 -11.0934 738.682 223.811 -124.243 174.398 -862.921 PRESSAVG: 1373000 571.602 -128.979 95.7555 -128.979 627.361 72.9217 95.2293 50.2188 -1213.69 GPRESSAVG: 1373000 567.524 -130.363 84.8282 -118.994 631.814 72.6216 112.851 46.0027 -1216.21 TIMING: 1373000 CPU: 2611.57, 0.0229713/step Wall: 2611.57, 0.0229713/step, 37.558 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1373000 6452.1064 12330.2157 4980.7277 222.7138 -113528.2833 1250.9411 1.8426 0.0000 35368.2683 -52921.4677 309.8748 -88289.7361 -52730.7987 308.9561 -12068.4811 197.9569 454697.6158 -4.9106 -5.6249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1373000 WRITING COORDINATES TO DCD FILE AT STEP 1373000 WRITING COORDINATES TO RESTART FILE AT STEP 1373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1373000 FINISHED WRITING RESTART VELOCITIES SMD 1373100 -15.5517 -7.72828 -8.12644 0 0 -78.7057 PRESSURE: 1373100 -11938.4 -122.786 40.6694 -122.786 -11387.8 78.4149 35.5196 58.6086 -12738.2 GPRESSURE: 1373100 540.678 -96.4448 204.865 -170.328 1056.56 316.091 48.572 -87.5054 -746.983 PRESSAVG: 1373100 593.389 -148.396 181.963 -148.396 565.575 140.778 176.669 121.485 -1225.81 GPRESSAVG: 1373100 596.173 -150.775 199.325 -152.336 565.968 140.826 173.034 124.406 -1224.52 ENERGY: 1373100 6374.2001 12343.6070 4961.6615 246.6916 -113365.4942 1228.8942 1.8892 0.0000 35295.6038 -52912.9468 309.2381 -88208.5506 -52720.7875 309.7137 -12021.4994 283.4178 454541.5207 -22.2824 -20.7913 SMD 1373200 -15.7211 -7.54875 -8.04872 0 0 -106.053 PRESSURE: 1373200 -11757.4 -58.5999 244.521 -58.5999 -11611.1 35.8315 246.542 9.83447 -13464.9 GPRESSURE: 1373200 785.044 -127.859 271.049 -50.7818 669.242 -32.7745 423.332 60.1695 -1331.23 PRESSAVG: 1373200 521.561 -72.6762 28.8601 -72.6762 653.429 147.606 29.9088 126.997 -1142.73 GPRESSAVG: 1373200 526.59 -58.7046 32.6036 -75.9817 647.76 148.474 29.017 125.741 -1141.5 ENERGY: 1373200 6515.7814 12306.6882 5005.6052 252.2188 -113297.0506 1193.6734 1.8543 0.0000 35094.3183 -52926.9111 307.4746 -88021.2294 -52743.2386 309.7125 -12277.8126 41.0199 455201.2727 10.7546 10.9505 SMD 1373300 -15.2187 -7.53189 -8.12781 0 0 -78.9263 PRESSURE: 1373300 -12487.5 -28.0625 155.922 -28.0625 -11665.5 -31.8397 160.199 -57.7 -13662.6 GPRESSURE: 1373300 -22.1586 -15.6334 160.066 11.1988 486.568 -170.438 114.704 -62.4999 -1461 PRESSAVG: 1373300 502.495 -33.3583 85.0327 -33.3583 776.599 193.499 85.2427 167.816 -1185.86 GPRESSAVG: 1373300 493.33 -43.1979 72.3381 -27.3471 772.785 203.257 81.5352 175.522 -1192.32 ENERGY: 1373300 6447.5744 12376.1179 4997.4190 260.1148 -113362.1609 1080.9971 1.7285 0.0000 35224.8087 -52973.4005 308.6179 -88198.2092 -52784.6718 309.3721 -12605.1948 -332.1954 455943.5420 31.0766 24.5973 SMD 1373400 -14.8909 -7.81281 -7.94776 0 0 -141.819 PRESSURE: 1373400 -11797.5 57.7765 -460.995 57.7765 -11349.8 -36.9607 -452.695 -71.4522 -12987.5 GPRESSURE: 1373400 666.257 -111.698 -269.48 63.3251 821.449 -12.5641 -304.114 -99.799 -864.921 PRESSAVG: 1373400 498.439 -58.9172 14.6524 -58.9172 671.076 118.142 20.7914 86.8873 -1138 GPRESSAVG: 1373400 503.306 -50.9762 25.0734 -65.141 671.947 110.309 15.4481 87.9668 -1136.6 ENERGY: 1373400 6438.4165 12293.2325 4969.6788 233.6574 -113426.8770 1274.5611 3.7450 0.0000 35307.6585 -52905.9272 309.3437 -88213.5857 -52722.4746 310.0037 -12044.9133 207.5949 455773.4587 10.5056 12.8853 SMD 1373500 -15.3759 -8.12576 -7.68538 0 0 -233.318 PRESSURE: 1373500 -11604.4 141.836 -253.566 141.836 -11198.2 -50.1834 -241.588 -72.8522 -12713.5 GPRESSURE: 1373500 599.816 -223.063 -48.8453 -276.511 576.577 19.3681 -215.388 140.759 -1032 PRESSAVG: 1373500 439.143 -125.268 48.4141 -125.268 621.486 201.894 58.3348 175.918 -1182.54 GPRESSAVG: 1373500 428.346 -132.446 51.4157 -114.243 625.954 191.727 72.2522 170.228 -1184.06 ENERGY: 1373500 6483.2169 12421.8227 5017.5700 256.7425 -113480.2002 1222.2412 3.1322 0.0000 35244.4679 -52831.0068 308.7901 -88075.4747 -52648.0288 310.2505 -11838.6914 48.1307 456055.5439 -40.6371 -43.2528 SMD 1373600 -15.4088 -8.61481 -7.70693 0 0 -226.178 PRESSURE: 1373600 -11379.2 -156.616 120.763 -156.616 -10813 172.644 136.732 158.202 -13153.3 GPRESSURE: 1373600 765.076 -47.6631 35.2288 -28.5994 903.645 -29.1266 -5.31539 176.594 -1314.73 PRESSAVG: 1373600 525.824 -91.3703 97.4448 -91.3703 675.789 154.962 112.496 134.606 -1237.56 GPRESSAVG: 1373600 530.518 -85.1041 87.2752 -94.0496 674.834 158.186 115.286 124.655 -1235.07 ENERGY: 1373600 6336.2718 12276.1487 5027.8459 254.2123 -113424.2403 1192.3807 2.8526 0.0000 35361.1278 -52973.4004 309.8122 -88334.5282 -52781.7327 310.4524 -11781.8426 117.9979 455661.4969 -11.9821 -9.9070 SMD 1373700 -15.5762 -8.63813 -7.58353 0 0 -269.393 PRESSURE: 1373700 -12088.1 -105.482 -249.794 -105.482 -11709.3 -88.84 -232.811 -108.048 -13797.5 GPRESSURE: 1373700 280.475 -13.716 -192.491 36.0716 501.489 -5.62549 -214.758 23.6477 -1686.05 PRESSAVG: 1373700 622.5 -5.97416 -3.48551 -5.97416 633.143 160.738 9.80611 144.563 -1261.79 GPRESSAVG: 1373700 628.135 -16.8546 4.92318 5.94734 637.743 168.067 -0.647703 155.885 -1258.53 ENERGY: 1373700 6409.7171 12302.6533 4945.9279 247.7955 -113168.8625 776.5537 2.4128 0.0000 35488.7100 -52995.0922 310.9300 -88483.8022 -52805.6522 310.0635 -12531.6411 -301.3616 457067.4864 -2.0486 2.4484 SMD 1373800 -15.4839 -7.5437 -7.99962 0 0 -125.196 PRESSURE: 1373800 -11462.7 228.796 81.9826 228.796 -11512.1 304.139 90.3355 274.871 -13923.3 GPRESSURE: 1373800 1021.73 162.489 175.068 68.499 1044.65 187.673 153.485 -13.8012 -1382.41 PRESSAVG: 1373800 636.88 -113.009 64.7152 -113.009 765.75 118.346 77.1904 94.5742 -1380.41 GPRESSAVG: 1373800 641.754 -102.65 56.3546 -122.028 768.439 114.54 77.0864 91.4636 -1375.9 ENERGY: 1373800 6389.1587 12407.0348 5013.5056 246.2900 -113576.3494 1384.2634 2.5317 0.0000 35226.8656 -52906.6998 308.6359 -88133.5653 -52719.9776 309.8163 -12299.3521 227.9919 455806.1436 7.4074 11.4307 SMD 1373900 -15.5461 -7.94394 -7.86191 0 0 -173.382 PRESSURE: 1373900 -11503.2 444.006 102.362 444.006 -11075.7 450.701 116.194 424.188 -13176.8 GPRESSURE: 1373900 1053.92 271.86 188.805 329.743 1263.22 194.071 141.773 223.64 -738.414 PRESSAVG: 1373900 710.082 -38.7038 50.742 -38.7038 702.491 140.503 63.6135 111.24 -1379.33 GPRESSAVG: 1373900 700.455 -45.1109 53.0369 -40.6756 689.789 138.505 62.1082 111.767 -1380.03 ENERGY: 1373900 6438.4157 12297.4878 5011.4628 239.6243 -113565.3962 1301.2378 2.5685 0.0000 35416.5211 -52858.0783 310.2975 -88274.5994 -52670.3948 310.2823 -11918.5742 526.2419 454661.0226 11.0795 3.4043 SMD 1374000 -15.5438 -7.83605 -8.0519 0 0 -107.728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1374000 -11898.8 -283.699 -104.595 -283.699 -12197.2 579.81 -95.0837 557.863 -13764.4 GPRESSURE: 1374000 196.567 -128.913 -17.1087 -159.591 97.1289 293.192 -63.3143 289.836 -1541.36 PRESSAVG: 1374000 748.807 -10.7999 117.588 -10.7999 691.706 155.279 129.508 129.824 -1315.52 GPRESSAVG: 1374000 740.997 -8.38904 104.206 -22.0248 696.482 159.842 139.095 132.144 -1321.51 TIMING: 1374000 CPU: 2634.43, 0.0228595/step Wall: 2634.43, 0.0228595/step, 37.3689 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1374000 6469.5919 12421.5708 5057.7413 250.7127 -113608.4299 1275.0094 2.1166 0.0000 35363.3802 -52768.3070 309.8319 -88131.6872 -52575.0256 310.2312 -12620.1277 -415.8878 454648.2179 41.6634 38.6560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1374000 WRITING COORDINATES TO DCD FILE AT STEP 1374000 WRITING COORDINATES TO RESTART FILE AT STEP 1374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1374000 FINISHED WRITING RESTART VELOCITIES SMD 1374100 -15.2632 -7.62484 -8.08031 0 0 -98.2042 PRESSURE: 1374100 -11355.7 -496.004 133.887 -496.004 -11511.3 258.424 140.211 235.432 -12648.5 GPRESSURE: 1374100 636.291 -377.014 -26.2972 -248.474 706.751 345.898 51.568 90.3022 -773.577 PRESSAVG: 1374100 650.141 -136.061 72.5248 -136.061 664.26 170.803 80.3043 148.884 -1285.21 GPRESSAVG: 1374100 659.619 -134.653 82.7526 -126.054 659.26 171.273 71.5484 150.262 -1291.78 ENERGY: 1374100 6405.2027 12252.8640 4989.5998 241.1244 -113628.3857 1435.6628 2.5425 0.0000 35504.8885 -52796.5010 311.0718 -88301.3895 -52612.6348 310.9691 -11838.5043 189.8220 454224.7785 9.7311 9.0317 SMD 1374200 -15.4684 -7.1667 -8.17941 0 0 -64.1253 PRESSURE: 1374200 -11937.4 -107.772 363.795 -107.772 -11434 84.3003 363.144 58.2908 -13836.1 GPRESSURE: 1374200 482.327 -64.621 260.292 -146.302 597.226 122.837 321.021 79.1269 -1646.43 PRESSAVG: 1374200 714.982 -41.8057 98.5398 -41.8057 532.541 148.362 100.304 122.777 -1181.96 GPRESSAVG: 1374200 717.827 -41.5591 103.327 -51.2439 536.38 157.366 111.171 118.006 -1172.04 ENERGY: 1374200 6503.0969 12416.3167 4973.7469 257.3328 -113353.5406 1054.3031 3.1623 0.0000 35331.6428 -52813.9391 309.5539 -88145.5819 -52629.0858 310.9931 -12402.4960 -188.9593 455721.6381 21.8533 27.3883 SMD 1374300 -15.5163 -7.71836 -7.82511 0 0 -187.554 PRESSURE: 1374300 -11575.1 486.982 -44.458 486.982 -11251.5 379.856 -36.1197 351.24 -13344.8 GPRESSURE: 1374300 602.591 349.37 21.6874 413.347 768.916 135.762 75.9705 96.9136 -1082.15 PRESSAVG: 1374300 687.316 -5.68084 63.7842 -5.68084 628.368 241.011 68.6997 213.421 -1307.16 GPRESSAVG: 1374300 688.946 -18.5625 66.3332 -0.428392 635.668 233.799 59.3012 210.037 -1303.44 ENERGY: 1374300 6487.7051 12389.0474 5019.4458 243.1476 -113507.9752 1257.5810 3.6575 0.0000 35325.1450 -52782.2458 309.4970 -88107.3908 -52595.7275 310.3171 -12057.1197 96.4533 454870.0241 2.8402 7.0571 SMD 1374400 -15.7445 -7.72248 -7.77806 0 0 -204.246 PRESSURE: 1374400 -11701.9 115.873 -284.996 115.873 -11568.3 479.715 -275.794 459.628 -13255 GPRESSURE: 1374400 626.14 127.915 -127.697 359.837 716.598 248.769 157.184 177.898 -1083.2 PRESSAVG: 1374400 566.549 9.60324 -81.0219 9.60324 584.166 138.222 -70.86 113.48 -1150.31 GPRESSAVG: 1374400 563.04 13.5218 -80.9579 11.4335 582.413 130.52 -67.9749 121.682 -1151.45 ENERGY: 1374400 6452.0266 12228.4243 5019.2092 248.0505 -113136.6607 1090.4926 3.5419 0.0000 35242.2835 -52852.6321 308.7710 -88094.9156 -52664.1315 309.3375 -12175.0501 86.5108 455777.8351 0.1352 -1.9983 SMD 1374500 -15.8737 -8.19029 -7.63389 0 0 -254.68 PRESSURE: 1374500 -11700.8 37.8889 -245.191 37.8889 -11525.9 412.655 -233.636 395.193 -13321.9 GPRESSURE: 1374500 451.668 74.7691 -263.594 -6.09516 675.265 336.966 -47.6983 229.792 -1063.2 PRESSAVG: 1374500 549.357 -28.3393 130.296 -28.3393 642.739 133.267 138.891 115.687 -1317.55 GPRESSAVG: 1374500 552.144 -29.0264 129.455 -42.2008 640.322 139.603 138.766 111.958 -1327.67 ENERGY: 1374500 6493.1654 12376.6395 5024.4007 257.2091 -113176.2042 1071.9881 3.2205 0.0000 35062.5132 -52887.0677 307.1959 -87949.5810 -52702.1547 308.6184 -12182.8660 21.2435 456195.8898 -41.8164 -45.0666 SMD 1374600 -15.5735 -8.02822 -7.88344 0 0 -168.332 PRESSURE: 1374600 -10938.5 -280.514 -301.552 -280.514 -11762.6 233.695 -289.07 223.774 -13311.8 GPRESSURE: 1374600 1229.09 -233.335 -240.132 -186.257 1002.94 150.62 -135.384 38.9511 -1126.79 PRESSAVG: 1374600 664.775 50.911 -53.9906 50.911 760.113 172.122 -39.1707 156.839 -1315.47 GPRESSAVG: 1374600 668.107 49.6342 -63.5187 71.9771 761.54 177.091 -36.8034 154.967 -1315.82 ENERGY: 1374600 6362.7980 12233.5439 4969.8414 258.6392 -113278.7372 1311.4670 3.1004 0.0000 35265.6990 -52873.6483 308.9761 -88139.3473 -52688.1510 309.7580 -12004.2942 368.4136 455199.2539 36.4723 37.9407 SMD 1374700 -15.898 -7.587 -7.86523 0 0 -175.008 PRESSURE: 1374700 -11247.6 80.2083 -228.509 80.2083 -11622.8 -104.281 -223.05 -111.26 -13560.2 GPRESSURE: 1374700 898.103 138.984 -72.4228 101.841 829.393 48.7026 -124.635 -78.7004 -1629.1 PRESSAVG: 1374700 735.041 -36.9683 -17.7418 -36.9683 656.21 137.852 -9.68557 132.434 -1353.72 GPRESSAVG: 1374700 727.696 -43.0987 -16.7532 -39.5038 653.47 139.638 -16.6938 135.808 -1353.25 ENERGY: 1374700 6530.1099 12416.4275 4991.9762 230.6352 -113583.4804 1280.4875 2.3954 0.0000 35279.6084 -52851.8403 309.0980 -88131.4487 -52668.3083 310.3019 -12143.5420 32.7975 455162.7696 12.5089 9.3045 SMD 1374800 -15.9504 -7.91402 -8.30117 0 0 -23.9109 PRESSURE: 1374800 -11798.3 21.7033 -254.193 21.7033 -11891.8 -238.563 -244.8 -239.611 -13477.2 GPRESSURE: 1374800 629.816 -16.2413 -63.5027 114.139 321.489 97.2457 -84.7153 53.0938 -1435.6 PRESSAVG: 1374800 756.983 65.0921 -36.2204 65.0921 600.598 99.2947 -29.2696 95.7684 -1280.79 GPRESSAVG: 1374800 765.06 82.9176 -33.4416 54.6554 596.951 97.7174 -25.8722 96.0338 -1279.13 ENERGY: 1374800 6390.5484 12331.3249 4956.4712 248.9464 -113218.7517 962.1382 2.0403 0.0000 35517.6586 -52809.6237 311.1836 -88327.2823 -52620.4567 310.7916 -12389.1175 -161.4319 455965.5128 25.5966 27.6255 SMD 1374900 -15.8803 -7.62308 -8.6644 0 -0 101.927 PRESSURE: 1374900 -12008.8 -304.961 93.9292 -304.961 -11581.4 197.577 96.6117 204.778 -13087.3 GPRESSURE: 1374900 275.418 -180.237 115.404 -136.95 713.288 396.809 110.209 332.034 -1093.7 PRESSAVG: 1374900 691.663 21.7755 -16.7058 21.7755 653.279 72.9277 -10.2615 76.9834 -1245.56 GPRESSAVG: 1374900 687.731 14.3695 -22.0736 27.8027 649.32 64.1076 -18.3452 79.7015 -1241.47 ENERGY: 1374900 6372.0497 12292.9641 4967.0506 269.0584 -113402.4424 1110.7825 1.0786 0.0000 35565.9708 -52823.4878 311.6069 -88389.4587 -52633.9729 311.0173 -12225.8314 -34.9989 455452.7017 33.1269 31.8610 SMD 1375000 -15.5421 -7.72503 -8.09907 0 0 -94.8155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1375000 -11414 -281.242 -103.379 -281.242 -11430.9 248.563 -98.0639 255.167 -13102.2 GPRESSURE: 1375000 875.9 -145.765 63.0182 -119.696 867.108 108.63 -68.9313 128.515 -1084.63 PRESSAVG: 1375000 514.892 5.73133 -67.3751 5.73133 728.036 205.784 -66.9376 210.8 -1322.63 GPRESSAVG: 1375000 513.464 9.98613 -55.3433 10.9685 731.333 210.618 -68.4229 195.458 -1326.92 TIMING: 1375000 CPU: 2657.31, 0.0228817/step Wall: 2657.31, 0.0228817/step, 37.3988 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1375000 6533.9779 12214.7108 4990.8963 222.6175 -113566.4167 1384.6742 2.2021 0.0000 35261.9510 -52955.3869 308.9433 -88217.3379 -52769.1471 310.8443 -11982.3734 219.4607 454598.7662 -26.5678 -27.3732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1375000 WRITING COORDINATES TO DCD FILE AT STEP 1375000 WRITING COORDINATES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART VELOCITIES SMD 1375100 -15.2739 -7.69355 -7.70158 0 0 -233.248 PRESSURE: 1375100 -11834.3 -163.262 10.38 -163.262 -11462.9 384.511 19.0861 377.031 -13503.5 GPRESSURE: 1375100 415.57 -148.645 -29.8444 -164.6 802.838 291.063 250.431 205.694 -1696.73 PRESSAVG: 1375100 573.741 12.4075 26.726 12.4075 779.483 109.278 33.874 110.426 -1318.43 GPRESSAVG: 1375100 573.951 18.6405 19.25 10.7415 790.039 102.681 43.3544 112.129 -1318.79 ENERGY: 1375100 6447.9014 12257.3505 5022.4384 233.4691 -113473.6590 1210.0465 0.9018 0.0000 35390.3670 -52911.1843 310.0684 -88301.5513 -52717.5950 310.7526 -12266.8962 -159.4392 454885.0453 11.5999 15.0658 SMD 1375200 -15.2213 -7.8018 -8.2862 0 0 -30.5023 PRESSURE: 1375200 -12500.3 -3.78388 152.365 -3.78388 -11281.3 -55.2337 154.841 -63.5616 -13091.8 GPRESSURE: 1375200 208.878 112.465 -46.9697 50.0796 630.735 -183.804 53.1388 69.9136 -1218.35 PRESSAVG: 1375200 489.903 28.141 -36.7081 28.141 771.09 147.526 -31.1586 139.361 -1288.56 GPRESSAVG: 1375200 497.198 20.1935 -33.6561 17.3608 768.582 153.393 -33.5967 142.364 -1285.81 ENERGY: 1375200 6429.3946 12369.5760 4997.5408 247.8470 -113238.1235 1005.2434 0.4327 0.0000 35359.6276 -52828.4614 309.7991 -88188.0890 -52647.2045 310.5194 -12291.1370 -126.2445 454521.6283 -9.1895 -6.6755 LDB: ============= START OF LOAD BALANCING ============== 2669.52 LDB: ============== END OF LOAD BALANCING =============== 2669.52 SMD 1375300 -15.0599 -7.85869 -8.36923 0 0 -2.00405 PRESSURE: 1375300 -12172.9 -31.359 42.5694 -31.359 -11559.4 252.754 46.0438 244.185 -13287.3 GPRESSURE: 1375300 662.22 98.2262 127.899 -45.5639 570.761 105.672 49.3964 -57.8234 -1279.72 PRESSAVG: 1375300 514.285 39.7618 -16.9984 39.7618 727.326 60.7747 -13.4163 49.393 -1209.8 GPRESSAVG: 1375300 501.819 43.6491 -18.243 42.009 718.237 53.6818 -16.6513 59.2467 -1208.33 ENERGY: 1375300 6529.3810 12237.7681 4991.8525 259.5697 -113441.7831 1186.2418 1.4981 0.0000 35376.5397 -52858.9322 309.9472 -88235.4719 -52673.6697 310.5321 -12339.8601 -15.5793 454804.5785 10.6039 3.9079 LDB: ============= START OF LOAD BALANCING ============== 2671.8 LDB: TIME 2671.8 LOAD: AVG 1.51003 MAX 1.56581 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23027 LDB: TIME 2671.8 LOAD: AVG 1.51003 MAX 1.56581 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23027 LDB: ============== END OF LOAD BALANCING =============== 2671.8 SMD 1375400 -15.424 -7.84835 -8.18201 0 0 -67.3899 PRESSURE: 1375400 -12075.5 214.37 -367.111 214.37 -11276 386.307 -363.256 372.966 -13514.3 GPRESSURE: 1375400 340.514 117.56 -277.222 -21.6951 766.598 203.86 -146.856 230.911 -1708.68 PRESSAVG: 1375400 596.091 104.07 -24.5292 104.07 733.238 128.922 -20.6188 113.795 -1387.51 GPRESSAVG: 1375400 600.386 100.907 -17.219 98.543 737.332 141.538 -19.7614 113.615 -1396.48 ENERGY: 1375400 6510.2595 12402.6477 4946.2537 246.7430 -113145.6043 892.5234 0.6432 0.0000 35321.2473 -52825.2865 309.4628 -88146.5339 -52639.4918 310.8279 -12288.6095 -200.5220 454369.4736 -19.3922 -19.5856 SMD 1375500 -15.5557 -7.48788 -7.68313 0 0 -241.049 PRESSURE: 1375500 -11002.5 132.355 -88.4225 132.355 -11116.7 257.715 -84.0259 247.132 -12745.5 GPRESSURE: 1375500 996.301 35.2736 12.2703 -168.579 1028.31 181.738 -16.1801 128.09 -712.789 PRESSAVG: 1375500 596.254 77.9583 -49.5643 77.9583 746.66 72.8793 -44.8614 62.924 -1355.06 GPRESSAVG: 1375500 597.368 74.2339 -56.2575 78.8989 749.388 68.9864 -44.1175 57.2185 -1348.27 ENERGY: 1375500 6493.0986 12246.8745 4974.4625 247.6693 -113643.8343 1322.6478 1.3759 0.0000 35620.6425 -52737.0632 312.0859 -88357.7057 -52553.0481 310.8493 -11621.5668 437.2726 453169.4781 -4.0496 -0.5035 SMD 1375600 -15.3597 -7.50863 -8.43109 0 -0 18.444 PRESSURE: 1375600 -11883.7 86.7801 -426.724 86.7801 -11268.9 -113.79 -426.025 -127.871 -13645.4 GPRESSURE: 1375600 200.105 -5.86815 -504.234 95.8954 476.694 -306.53 -291.829 -160.524 -1457.08 PRESSAVG: 1375600 561.05 58.9903 -18.633 58.9903 828.132 75.7092 -13.171 59.6288 -1288.56 GPRESSAVG: 1375600 559.261 63.4672 -16.1094 61.6797 824.983 80.2882 -12.1147 60.5785 -1285.23 ENERGY: 1375600 6419.4435 12296.4037 4936.6791 255.0890 -112765.5416 831.0306 1.0040 0.0000 35348.5992 -52677.2925 309.7024 -88025.8917 -52493.1749 311.0670 -12265.9971 -260.0945 455604.1061 33.5399 33.0040 SMD 1375700 -15.1319 -7.20625 -8.36713 0 0 -4.122 PRESSURE: 1375700 -11177.8 -74.2897 51.2199 -74.2897 -11450.5 387.034 53.4406 371.452 -12874.7 GPRESSURE: 1375700 893.744 -53.1679 240.518 -91.6195 673.474 221.891 292.609 136.431 -930.664 PRESSAVG: 1375700 581.293 -17.2056 -143.73 -17.2056 629.999 40.7468 -144.025 24.4033 -1224.84 GPRESSAVG: 1375700 583.779 -11.8154 -139.348 -19.6798 631.127 37.7453 -150.633 29.1937 -1225.1 ENERGY: 1375700 6475.9839 12345.1389 4977.3611 235.8549 -113139.9097 1079.2587 0.7889 0.0000 35359.8133 -52665.7099 309.8007 -88025.5232 -52480.2984 310.4357 -11834.3146 212.1849 454533.3274 -4.5145 -3.3987 SMD 1375800 -15.3743 -7.4859 -7.48818 0 0 -309.813 PRESSURE: 1375800 -12113.5 187.085 -168.169 187.085 -11547.3 135.776 -160.991 131.163 -13571.3 GPRESSURE: 1375800 68.5971 240.138 57.1156 -28.9905 502.737 24.5052 59.2022 68.1795 -1616.88 PRESSAVG: 1375800 628.353 23.528 -30.8138 23.528 756.111 27.0259 -26.7018 18.9765 -1337.92 GPRESSAVG: 1375800 629.892 8.08256 -31.1997 27.4377 758.492 25.4011 -18.2699 13.023 -1333.01 ENERGY: 1375800 6510.8669 12353.7873 4975.0736 243.3527 -113267.3344 1084.2903 1.7358 0.0000 35321.8706 -52776.3572 309.4683 -88098.2277 -52589.7529 311.1006 -12410.7218 -348.5149 454981.3593 15.5153 18.4569 SMD 1375900 -15.6258 -8.00591 -7.77821 0 0 -209.406 PRESSURE: 1375900 -11120.9 126.923 4.22923 126.923 -11069.9 552.624 7.85172 555.827 -12924 GPRESSURE: 1375900 1090.2 20.1245 142.286 67.9827 1289.75 303.983 41.6749 263.006 -984.629 PRESSAVG: 1375900 568.171 47.3405 -180.006 47.3405 719.498 45.9638 -171.938 47.8689 -1236.2 GPRESSAVG: 1375900 560.361 50.2307 -184.434 38.8313 722.143 46.3224 -161.609 42.8294 -1245.95 ENERGY: 1375900 6380.2439 12280.8269 5029.6049 253.1001 -113447.4258 1224.8277 1.9714 0.0000 35384.1611 -52892.6898 310.0140 -88276.8509 -52707.6050 310.4354 -11704.9281 465.1080 454628.0657 17.1548 12.1849 SMD 1376000 -15.5036 -7.65153 -8.43663 0 -0 18.9795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1376000 -10864.5 -400.211 -20.0584 -400.211 -10982.9 136.57 -20.231 135.052 -12652.6 GPRESSURE: 1376000 1357.59 -176.046 -82.811 -171.617 1218.17 -21.416 78.5768 -87.6438 -928.611 PRESSAVG: 1376000 631.994 46.7376 57.0154 46.7376 664.648 14.4451 61.0243 16.1196 -1308.82 GPRESSAVG: 1376000 636.637 59.8469 57.0797 51.2825 659.028 10.9185 45.5095 27.8881 -1300.49 TIMING: 1376000 CPU: 2680.15, 0.0228402/step Wall: 2680.15, 0.0228402/step, 37.3247 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1376000 6404.8899 12303.0946 5039.8232 253.8816 -113616.2377 1620.8868 1.8564 0.0000 35077.2240 -52914.5813 307.3248 -87991.8053 -52720.8321 309.6970 -11500.0072 549.0501 455200.6816 -4.0608 -1.6076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1376000 WRITING COORDINATES TO DCD FILE AT STEP 1376000 WRITING COORDINATES TO RESTART FILE AT STEP 1376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1376000 FINISHED WRITING RESTART VELOCITIES SMD 1376100 -15.6568 -7.58374 -8.1603 0 0 -77.3651 PRESSURE: 1376100 -11713.3 71.789 -24.9035 71.789 -11755.3 253.219 -29.814 242.514 -12957.7 GPRESSURE: 1376100 760.113 102.483 -51.397 247.231 704.539 125.364 -66.4317 216.28 -1206.29 PRESSAVG: 1376100 734.559 -32.0225 33.6932 -32.0225 682.794 67.9324 28.1792 63.0468 -1424.73 GPRESSAVG: 1376100 738.695 -31.7464 18.169 -38.4556 682.682 72.5117 32.0257 66.5361 -1427.3 ENERGY: 1376100 6421.1688 12255.8930 4986.8158 276.2446 -113337.3725 1146.8201 2.3141 0.0000 35126.8562 -53121.2600 307.7597 -88248.1162 -52927.5157 309.0193 -12142.1036 86.1206 455106.0215 -2.4602 -1.9747 SMD 1376200 -15.5645 -7.25793 -8.00168 0 0 -132.814 PRESSURE: 1376200 -12348.4 -368.663 214.649 -368.663 -12127.7 183.924 214.294 166.374 -13926.3 GPRESSURE: 1376200 110.13 -186.853 251.214 -10.389 232.199 44.7886 215.712 14.8337 -1829.16 PRESSAVG: 1376200 558.952 19.7334 51.8556 19.7334 652.516 128.768 50.4649 116.739 -1210.18 GPRESSAVG: 1376200 555.142 9.65611 65.4991 27.7695 657.204 126.22 53.836 108.715 -1209.41 ENERGY: 1376200 6505.9991 12179.1784 4991.7645 259.4563 -113471.7020 1041.6016 3.6794 0.0000 35411.8378 -53078.1849 310.2565 -88490.0227 -52890.5427 309.2746 -12800.7896 -495.6107 455902.5488 0.4284 0.9773 SMD 1376300 -15.2039 -7.52681 -8.32089 0 0 -22.2717 PRESSURE: 1376300 -11511 -439.675 90.2716 -439.675 -11552.5 274.321 93.394 255.818 -13647.6 GPRESSURE: 1376300 659.719 -163.517 133.402 -231.167 701.683 -36.4568 11.9489 149.601 -1665.57 PRESSAVG: 1376300 608.422 22.106 -15.853 22.106 706.684 -28.7807 -15.8632 -46.8191 -1213.68 GPRESSAVG: 1376300 602.024 24.8822 -11.6675 31.4219 705.504 -32.3522 -21.4368 -36.8345 -1211.67 ENERGY: 1376300 6498.3282 12251.4852 5000.5444 257.2017 -113348.0432 1081.7458 3.6082 0.0000 35225.3495 -53029.7801 308.6226 -88255.1296 -52839.8150 309.0488 -12237.0404 -101.3888 456203.1930 33.8098 31.9539 SMD 1376400 -15.3368 -8.05044 -7.76975 0 0 -214.083 PRESSURE: 1376400 -11617.2 -13.2898 -374.868 -13.2898 -11520.2 -221.837 -365.943 -238.726 -13636.1 GPRESSURE: 1376400 470.297 170.802 -180.58 267.38 833.351 -144.48 -237.852 -209.841 -1484.79 PRESSAVG: 1376400 583.381 84.7787 47.696 84.7787 602.366 85.5203 49.0468 67.5947 -1285.78 GPRESSAVG: 1376400 589.424 83.0759 37.2595 76.3204 597.851 84.6127 48.0279 71.2195 -1287.52 ENERGY: 1376400 6412.1578 12324.3281 4972.3300 249.8399 -113445.9250 1306.1583 2.0465 0.0000 35143.2543 -53035.8102 307.9033 -88179.0644 -52852.9792 309.6124 -12257.8313 -60.3816 455897.6136 -33.3448 -33.4151 SMD 1376500 -15.8952 -7.53167 -7.42584 0 0 -333.904 PRESSURE: 1376500 -11517.9 208.131 -184.353 208.131 -11502.4 153.26 -173.318 131.023 -13189.2 GPRESSURE: 1376500 787.27 190.539 -158.776 286.017 646.807 214.08 -281.907 121.497 -1180.65 PRESSAVG: 1376500 564.376 17.6696 -57.9626 17.6696 771.109 46.068 -45.9687 29.3102 -1393.29 GPRESSAVG: 1376500 569.114 23.3233 -54.2665 4.48655 765.146 60.3455 -42.5071 31.4506 -1386.72 ENERGY: 1376500 6436.3900 12335.4074 5041.3198 259.3945 -113465.1639 1284.0954 3.5702 0.0000 35041.0013 -53063.9854 307.0075 -88104.9867 -52877.0524 309.7422 -12069.8211 84.4748 455122.8553 -19.2677 -17.4852 SMD 1376600 -16.034 -7.5856 -7.50808 0 0 -305.681 PRESSURE: 1376600 -11504.7 -223.241 100.104 -223.241 -12067.5 -154.242 108.309 -193.196 -13612.7 GPRESSURE: 1376600 657.878 -101.328 66.1871 -147.378 427.79 -38.5024 105.252 -17.095 -1227.76 PRESSAVG: 1376600 484.996 75.6906 10.7095 75.6906 699.466 -70.0527 19.0087 -101.562 -1204.19 GPRESSAVG: 1376600 471.364 65.2367 11.4923 99.1607 711.984 -76.5154 13.3577 -110.352 -1215.4 ENERGY: 1376600 6392.4106 12175.6865 4983.1400 241.7610 -113644.6448 1233.7598 4.5460 0.0000 35668.5473 -52944.7936 312.5056 -88613.3409 -52757.3270 309.9170 -12394.9837 -47.3655 454686.7096 -6.5771 -10.6849 SMD 1376700 -15.3773 -7.64747 -7.60077 0 0 -273.825 PRESSURE: 1376700 -11143.7 124.218 -107.185 124.218 -11371.4 -480.293 -102.274 -512.654 -13045.3 GPRESSURE: 1376700 1151.77 172.201 -211.322 114.7 888.927 -147.749 -69.8607 -198.123 -747.03 PRESSAVG: 1376700 638.696 -54.6557 82.8476 -54.6557 564.891 -28.8585 88.7748 -62.253 -1192.66 GPRESSAVG: 1376700 646.352 -50.6886 75.4918 -63.0767 550.203 -28.245 95.3281 -69.9589 -1192.62 ENERGY: 1376700 6395.1523 12210.6033 5073.7841 241.1229 -113469.8215 1162.9172 4.1301 0.0000 35398.8172 -52983.2946 310.1424 -88382.1117 -52800.0321 309.4220 -11853.4802 431.2237 454647.8566 3.6423 1.3125 SMD 1376800 -15.1789 -7.68619 -7.47441 0 0 -318.072 PRESSURE: 1376800 -11620.9 -87.257 442.241 -87.257 -11724.6 -168.562 451.417 -189.364 -13589.9 GPRESSURE: 1376800 594.231 -137.267 272.945 -73.9249 287.175 -37.5784 261.524 -172.069 -1490.96 PRESSAVG: 1376800 632.99 -53.13 13.6672 -53.13 608.966 -185.396 22.4842 -215.297 -1253.43 GPRESSAVG: 1376800 635.046 -60.5783 23.563 -47.8329 611.087 -192.377 9.1539 -209.422 -1248.62 ENERGY: 1376800 6464.4196 12417.5167 4992.1830 258.6399 -113436.7279 1209.9045 1.8862 0.0000 35078.6262 -53013.5518 307.3371 -88092.1781 -52827.1202 309.6951 -12311.7956 -203.1865 456138.0685 -3.8263 -0.8279 SMD 1376900 -15.1383 -8.07426 -7.90303 0 0 -169.519 PRESSURE: 1376900 -11720.5 -228.544 201.536 -228.544 -11094.7 -467.582 204.51 -477.876 -12944 GPRESSURE: 1376900 643.176 -314.014 -56.989 -239.808 895.162 -551.692 87.6323 -353.184 -907.773 PRESSAVG: 1376900 529.699 -80.7552 75.7211 -80.7552 550.014 -65.5474 83.3 -79.6509 -1137.34 GPRESSAVG: 1376900 529.789 -82.0761 80.4154 -77.5399 567.649 -59.6338 89.4313 -80.6806 -1137.27 ENERGY: 1376900 6303.5277 12244.7360 4980.1671 240.9684 -113595.6998 1302.2372 1.6105 0.0000 35516.2698 -53006.1831 311.1715 -88522.4528 -52814.7463 309.5545 -11919.7548 210.1881 455157.3584 -19.2081 -13.2776 SMD 1377000 -15.3047 -8.39897 -8.23989 0 0 -52.843 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1377000 -12220 -33.5218 209.765 -33.5218 -11659.1 303.119 207.778 295.776 -13735.7 GPRESSURE: 1377000 240.252 -35.7946 66.9729 -90.238 548.397 223.7 192.08 97.3992 -1551.97 PRESSAVG: 1377000 515.607 -49.5882 11.8715 -49.5882 775.129 -136.213 12.3326 -146.369 -1280.82 GPRESSAVG: 1377000 512.713 -31.1099 5.15178 -70.9368 772.343 -133.666 9.8623 -143.202 -1282.42 TIMING: 1377000 CPU: 2703.16, 0.0230065/step Wall: 2703.16, 0.0230065/step, 37.5901 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1377000 6427.3602 12357.4437 4935.9191 253.4253 -113470.3182 1260.6516 1.9965 0.0000 35167.1949 -53066.3269 308.1131 -88233.5218 -52882.9488 309.6550 -12538.2795 -254.4399 455003.2221 3.3046 0.8778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1377000 WRITING COORDINATES TO DCD FILE AT STEP 1377000 WRITING COORDINATES TO RESTART FILE AT STEP 1377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1377000 FINISHED WRITING RESTART VELOCITIES SMD 1377100 -15.6613 -8.43747 -8.16153 0 0 -80.4119 PRESSURE: 1377100 -12261.4 -213.057 127.822 -213.057 -11800.8 -446.917 126.936 -451.224 -13113.9 GPRESSURE: 1377100 393.66 -13.9503 135.657 -65.2786 875.232 -251.266 151.439 -283.72 -823 PRESSAVG: 1377100 498.555 -187.623 39.8486 -187.623 729.288 -122.499 39.6308 -125.963 -1244.97 GPRESSAVG: 1377100 503.722 -201.591 44.9921 -175.27 728.969 -123.733 42.0121 -122.977 -1247.7 ENERGY: 1377100 6352.2691 12221.5901 4971.3266 248.8908 -113609.1744 1321.8611 2.1628 0.0000 35435.5110 -53055.5628 310.4639 -88491.0738 -52864.6017 309.0421 -12392.0167 148.6307 453807.2762 -5.7092 -5.0015 SMD 1377200 -15.5445 -8.54401 -7.68767 0 0 -245.377 PRESSURE: 1377200 -11627.6 -7.87888 -171.416 -7.87888 -11757.9 40.553 -168.78 37.3514 -13438.8 GPRESSURE: 1377200 743.183 134.52 -178.732 187.584 548.682 124.536 -108.775 -54.4616 -1488.28 PRESSAVG: 1377200 496.519 -22.5285 -1.67822 -22.5285 851.005 -80.9241 2.1362 -84.6082 -1278.91 GPRESSAVG: 1377200 490.064 -14.3561 -4.0297 -23.7682 838.179 -77.9435 4.7443 -83.0823 -1277.75 ENERGY: 1377200 6338.4063 12320.2622 5031.6414 264.9732 -113551.7664 1279.1211 1.9644 0.0000 35316.3522 -52999.0457 309.4199 -88315.3978 -52808.4635 309.2173 -12274.7586 -65.4719 454614.6352 22.8710 16.8298 SMD 1377300 -15.7849 -8.16507 -7.65151 0 0 -258.285 PRESSURE: 1377300 -12045.7 54.3446 22.0565 54.3446 -11357.7 -22.3026 24.2611 -24.8152 -13490.9 GPRESSURE: 1377300 600.335 -183.35 35.2533 138.614 1032.13 54.5847 -25.673 -37.7419 -1481.77 PRESSAVG: 1377300 476.125 32.3716 152.016 32.3716 770.166 1.24957 156.897 1.40581 -1330.62 GPRESSAVG: 1377300 476.304 23.9542 151.161 34.865 774.149 -9.13023 157.015 -1.12924 -1337.55 ENERGY: 1377300 6437.7200 12254.0951 4979.6388 240.2302 -113594.4563 1380.4743 1.7355 0.0000 35308.9220 -52991.6404 309.3548 -88300.5624 -52802.1277 310.2377 -12298.1113 50.2313 455766.6073 -28.1088 -29.0339 SMD 1377400 -15.3038 -8.287 -7.72108 0 0 -234.463 PRESSURE: 1377400 -11772.3 347.032 53.504 347.032 -11432.1 84.5435 49.8221 76.9333 -13011.3 GPRESSURE: 1377400 604.712 179.184 31.4322 231.049 1033.26 86.8965 128.732 32.9839 -1268.3 PRESSAVG: 1377400 598.39 19.542 87.6653 19.542 812.793 52.5369 90.6501 47.8513 -1370.82 GPRESSAVG: 1377400 600.806 26.6345 80.3095 12.5778 811.638 57.6757 88.2717 36.1447 -1367.26 ENERGY: 1377400 6423.3079 12304.7938 5083.2837 235.3790 -113625.4092 1335.6900 1.5770 0.0000 35143.4194 -53097.9584 307.9048 -88241.3778 -52907.6750 309.0071 -12071.8842 123.2248 456856.8800 13.4539 15.0617 SMD 1377500 -14.6436 -8.15684 -8.16795 0 0 -79.5711 PRESSURE: 1377500 -11999.3 234.602 134.814 234.602 -11136.7 -206.569 133.885 -215.877 -13865.9 GPRESSURE: 1377500 279.211 -61.2072 158.293 -76.8485 719.822 -98.109 136.697 -68.0001 -1858.53 PRESSAVG: 1377500 627.596 -33.6922 70.3932 -33.6922 754.489 -5.53331 68.6063 -10.5965 -1366.76 GPRESSAVG: 1377500 620.601 -35.8764 75.4155 -27.5334 749.39 -0.0458629 77.1406 -10.2831 -1357.76 ENERGY: 1377500 6379.7809 12228.0391 4995.8533 242.7582 -113657.1834 1328.7141 1.9858 0.0000 35435.0530 -53044.9990 310.4599 -88480.0520 -52847.0535 309.5988 -12333.9643 -286.4981 456509.1302 5.1091 4.0753 SMD 1377600 -15.2026 -8.32562 -8.36992 0 0 -9.75325 PRESSURE: 1377600 -11305.7 184.51 29.1706 184.51 -10929.7 -71.6886 28.6966 -68.8859 -12612 GPRESSURE: 1377600 1072.58 -87.3483 123.954 -93.5487 1180.73 -73.5606 25.8937 -96.8521 -878.516 PRESSAVG: 1377600 555.133 58.253 98.3111 58.253 802.55 46.8477 98.26 41.5334 -1398.59 GPRESSAVG: 1377600 569.953 56.4679 100.312 55.4022 804.656 38.4723 93.7006 47.9989 -1406.49 ENERGY: 1377600 6450.9883 12372.0392 4964.2691 260.9892 -113562.2984 1324.5115 0.6550 0.0000 35207.2955 -52981.5506 308.4644 -88188.8461 -52803.2383 309.8091 -11615.8170 458.2630 455103.3426 -13.6346 -10.6256 SMD 1377700 -15.3444 -8.23363 -8.1037 0 0 -102.586 PRESSURE: 1377700 -11575 -210.368 642.261 -210.368 -11388.4 496.974 656.748 497.352 -12948.2 GPRESSURE: 1377700 545.651 -180.403 688.906 -121.824 711.507 343.442 621.271 194.949 -1396.32 PRESSAVG: 1377700 569.136 49.5625 126.327 49.5625 644.975 104.966 136.619 103.195 -1289.79 GPRESSAVG: 1377700 569.791 51.9994 119.589 46.1143 655.5 102.528 136.371 103.141 -1283.88 ENERGY: 1377700 6466.1024 12213.3665 4960.1631 243.4912 -112966.3263 964.9717 1.2398 0.0000 35092.3680 -53024.6236 307.4575 -88116.9916 -52843.0399 309.1512 -11970.5396 -46.3871 456236.5837 -25.2264 -19.5298 SMD 1377800 -14.9508 -7.86667 -8.01796 0 0 -132.72 PRESSURE: 1377800 -11447.9 -56.8466 358.103 -56.8466 -11727.8 126.431 372.181 119.171 -13117.7 GPRESSURE: 1377800 656.906 -7.19656 229.247 -16.2348 655.761 139.859 115.245 126.055 -1178.21 PRESSAVG: 1377800 623.615 -11.749 48.6196 -11.749 708.992 40.1107 60.0802 39.8183 -1288.65 GPRESSAVG: 1377800 615.206 -7.00221 50.7792 -0.664771 706.312 43.5701 59.6316 39.4143 -1288.55 ENERGY: 1377800 6394.9783 12277.7721 5022.5902 252.7462 -113452.9314 1049.3007 2.6939 0.0000 35417.9397 -53034.9104 310.3100 -88452.8501 -52843.1050 309.3914 -12097.7897 44.8188 456074.4697 14.6532 10.9905 SMD 1377900 -14.9324 -7.99972 -7.90388 0 0 -172.697 PRESSURE: 1377900 -12184.5 -87.0218 141.622 -87.0218 -12130.9 -91.7739 163.49 -99.4643 -14140.4 GPRESSURE: 1377900 492.457 -3.82109 141.525 -39.3384 384.469 41.3703 -64.7678 246.909 -1719.95 PRESSAVG: 1377900 759.495 -54.0169 55.6841 -54.0169 679.806 11.4704 73.9643 3.38197 -1440.9 GPRESSAVG: 1377900 758.871 -55.4426 47.3734 -48.1168 677.168 15.9788 77.2524 9.47931 -1433.37 ENERGY: 1377900 6528.0384 12264.9088 5015.3147 270.8431 -113225.5254 1001.1823 2.7460 0.0000 35185.4122 -52957.0798 308.2727 -88142.4920 -52775.3800 309.4195 -12818.5940 -281.0083 456779.2784 -0.5346 0.8900 SMD 1378000 -15.272 -8.08443 -7.73012 0 0 -233.408 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1378000 -11580.5 -69.7963 135.644 -69.7963 -11649.3 -254.122 147.498 -264.734 -13577.3 GPRESSURE: 1378000 915.825 -150.732 -32.778 8.69677 661.152 -10.7727 207.97 -141.866 -1415.36 PRESSAVG: 1378000 541.809 4.67067 40.4534 4.67067 665.292 38.864 57.8872 24.4637 -1220.04 GPRESSAVG: 1378000 547.3 7.51174 54.2292 -9.67815 668.919 40.8083 60.547 10.7777 -1228.59 TIMING: 1378000 CPU: 2726.09, 0.0229348/step Wall: 2726.09, 0.0229348/step, 37.4666 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1378000 6435.3961 12319.5395 4962.1697 248.3750 -113601.0272 1276.7663 1.7060 0.0000 35377.5094 -52979.5651 309.9557 -88357.0746 -52790.9505 309.5799 -12269.0266 53.8742 455974.8781 -4.3123 -4.1229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1378000 WRITING COORDINATES TO DCD FILE AT STEP 1378000 WRITING COORDINATES TO RESTART FILE AT STEP 1378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1378000 FINISHED WRITING RESTART VELOCITIES SMD 1378100 -14.9413 -8.25308 -7.58881 0 0 -282.847 PRESSURE: 1378100 -11128.8 47.129 -119.336 47.129 -11591.5 -74.5808 -101.273 -75.9154 -13611.9 GPRESSURE: 1378100 808.056 290.824 -206.457 -16.1576 591.057 -110.305 -61.8696 -144.073 -1236.62 PRESSAVG: 1378100 582.069 117.107 25.4307 117.107 659.604 71.6928 41.6534 69.1752 -1291.19 GPRESSAVG: 1378100 582.141 103.859 23.3544 124.185 656.598 62.0237 30.1571 78.1074 -1300.7 ENERGY: 1378100 6393.3753 12317.3051 4985.3093 243.5128 -113363.7706 1191.7540 2.5264 0.0000 35180.0989 -53049.8887 308.2261 -88229.9876 -52858.7084 309.4981 -12110.7540 54.1644 457271.5407 -16.5071 -20.6523 SMD 1378200 -15.4894 -7.5237 -8.02362 0 0 -132.141 PRESSURE: 1378200 -11807.7 -88.043 253.199 -88.043 -12007.6 223.34 266.672 221.966 -13716.9 GPRESSURE: 1378200 699.29 -84.2289 29.7476 -160.415 106.762 237.752 -5.95596 34.3212 -1448.42 PRESSAVG: 1378200 688.266 19.7298 45.7242 19.7298 516.754 71.3308 60.6514 69.8065 -1237.02 GPRESSAVG: 1378200 684.234 20.4489 35.9448 18.5514 513.144 75.6465 67.7593 62.0166 -1229.4 ENERGY: 1378200 6532.5955 12123.7268 5004.0228 266.7261 -113667.9128 1491.4725 1.8061 0.0000 35164.2582 -53083.3047 308.0874 -88247.5629 -52905.8208 309.0606 -12510.7402 -214.1232 457781.3051 -10.6654 -10.6744 SMD 1378300 -15.6851 -7.18896 -8.24847 0 0 -54.3761 PRESSURE: 1378300 -11421.3 -364.907 194.01 -364.907 -11745.9 106.81 203.959 104.344 -12746.6 GPRESSURE: 1378300 639.196 -304.916 -18.142 -135.028 379.079 208.919 230.611 4.70303 -906.855 PRESSAVG: 1378300 665.526 -140.882 -17.5147 -140.882 554.052 16.624 -4.59775 14.4875 -1189.26 GPRESSAVG: 1378300 668.701 -131.575 -10.2731 -146.889 559.399 16.6851 -1.25239 19.8572 -1193.41 ENERGY: 1378300 6435.7753 12323.7990 5000.9062 253.7361 -113799.6963 1540.6337 1.4624 0.0000 35130.7380 -53112.6455 307.7937 -88243.3835 -52926.2535 307.9736 -11971.2417 37.1400 456433.2924 10.1071 11.5626 SMD 1378400 -15.6001 -7.34622 -8.23929 0 0 -57.9145 PRESSURE: 1378400 -11088.6 91.8988 164.276 91.8988 -11293.6 -25.4554 167.236 -26.1508 -12895.4 GPRESSURE: 1378400 955.042 7.05571 23.4283 82.6499 710.675 -12.471 110.244 98.8955 -988.717 PRESSAVG: 1378400 756.357 -66.7094 73.4202 -66.7094 482.249 7.06748 82.3353 5.17092 -1164.4 GPRESSAVG: 1378400 754.352 -61.9241 72.9626 -62.9249 478.229 -0.176256 81.1972 1.42967 -1163.07 ENERGY: 1378400 6390.5800 12221.5143 4954.3373 244.6683 -113440.5802 1305.0467 1.2454 0.0000 35219.4283 -53103.7598 308.5707 -88323.1882 -52919.6928 308.8880 -11759.2146 225.6663 456734.0864 24.7340 23.1706 SMD 1378500 -15.4324 -7.60127 -8.07852 0 0 -114.111 PRESSURE: 1378500 -11484.6 -94.0689 139.419 -94.0689 -12063.6 32.6202 137.099 35.9725 -13502.5 GPRESSURE: 1378500 731.736 -207.802 -20.7186 -46.6746 324.46 -194.77 -1.33288 9.37147 -1387.33 PRESSAVG: 1378500 688.953 -85.3017 -23.3005 -85.3017 512.407 43.2703 -24.2004 45.5592 -1165.72 GPRESSAVG: 1378500 694.929 -88.5945 -22.8938 -85.9372 517.935 54.0579 -24.2441 47.9616 -1163.53 ENERGY: 1378500 6433.5836 12274.4805 4976.6882 252.2611 -113519.2154 1157.0010 0.9224 0.0000 35219.3366 -53204.9421 308.5699 -88424.2787 -53024.6564 308.8532 -12350.2182 -110.3781 455869.0803 11.8801 16.4437 SMD 1378600 -15.396 -7.87536 -8.14495 0 0 -91.3815 PRESSURE: 1378600 -12014.3 -154.391 58.1311 -154.391 -11976.8 170.17 61.3817 164.927 -13704.9 GPRESSURE: 1378600 320.176 -165.572 131.735 -152.084 258.436 91.8584 -65.7853 -36.608 -1483.12 PRESSAVG: 1378600 709.194 -100.357 -8.3404 -100.357 543.225 51.6543 -6.6662 51.5012 -1272.37 GPRESSAVG: 1378600 705.913 -108.787 -8.22348 -97.5806 537.16 39.8509 -8.45093 38.7691 -1271.99 ENERGY: 1378600 6514.6027 12313.9673 4937.4740 264.8133 -113413.6390 1161.4297 1.3618 0.0000 35079.6154 -53140.3748 307.3458 -88219.9902 -52952.8432 309.1734 -12565.3737 -301.5025 456255.1857 -6.6495 -9.6389 SMD 1378700 -15.5465 -7.7625 -8.33702 0 0 -25.0055 PRESSURE: 1378700 -11513.2 -661.481 -369.12 -661.481 -12049.2 154.445 -370.314 148.559 -13479.6 GPRESSURE: 1378700 910.269 -295.575 -288.801 -319.993 407.591 24.5549 -295.757 -60.8946 -1246.65 PRESSAVG: 1378700 748.173 -141.85 -15.089 -141.85 587.546 -27.6057 -13.3573 -36.0284 -1241.04 GPRESSAVG: 1378700 753.28 -133.551 -13.306 -141.947 586.782 -28.2363 -10.0519 -15.6913 -1247.91 ENERGY: 1378700 6594.6729 12185.4076 4995.5795 240.0511 -113643.5413 1327.7019 1.3169 0.0000 35094.0084 -53204.8030 307.4719 -88298.8114 -53024.3940 309.4949 -12347.3496 23.7353 455683.6745 31.5602 30.7183 SMD 1378800 -15.8128 -7.3624 -7.94353 0 0 -162.051 PRESSURE: 1378800 -11395.8 -373.69 -106.533 -373.69 -12256.8 72.1857 -112.684 68.4004 -12989 GPRESSURE: 1378800 786.363 -233.934 -43.961 -14.4695 282.412 56.5933 -117.814 167.134 -957.428 PRESSAVG: 1378800 792.033 -168.017 -173.998 -168.017 444.73 79.91 -178.671 74.6767 -1249.4 GPRESSAVG: 1378800 791.307 -173.023 -165.47 -168.986 442.647 87.2576 -178.165 75.6638 -1246.54 ENERGY: 1378800 6457.0888 12197.5761 5011.2810 241.4819 -113553.4811 1250.0987 0.5432 0.0000 35192.4839 -53202.9275 308.3347 -88395.4114 -53016.5626 309.2425 -12213.8848 37.1158 455144.4233 -4.2115 -4.1963 SMD 1378900 -15.5533 -7.40375 -8.08186 0 0 -114.342 PRESSURE: 1378900 -11401.8 -108.246 -430.196 -108.246 -11783.2 196.653 -430.356 198.045 -13140.9 GPRESSURE: 1378900 844.982 73.6264 -379.769 47.8823 730.055 101.143 -363.596 71.9875 -1042.4 PRESSAVG: 1378900 820.144 -56.7668 -160.778 -56.7668 432.647 -12.1375 -163.713 -11.5231 -1267.71 GPRESSAVG: 1378900 818.139 -53.8924 -172.51 -57.0429 434.225 -8.55575 -169.307 -26.8611 -1271.48 ENERGY: 1378900 6354.6154 12338.5493 5001.8435 280.8101 -113574.8897 1285.0486 0.5849 0.0000 35118.8034 -53194.6345 307.6891 -88313.4379 -53004.8403 308.6290 -12108.6617 177.5443 455776.0050 -4.9746 -6.3701 SMD 1379000 -15.1397 -8.0557 -7.91047 0 0 -174.23 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1379000 -11466.5 -189.782 -32.0006 -189.782 -11771.6 -488.272 -26.4399 -478.586 -13615.3 GPRESSURE: 1379000 584.652 -42.294 -34.0987 -125.43 482.978 -230.481 -30.453 -328.598 -1361.75 PRESSAVG: 1379000 804.477 -47.2618 -44.9715 -47.2618 499.721 -28.0805 -39.2158 -21.4775 -1269.98 GPRESSAVG: 1379000 799.987 -44.2352 -47.3325 -60.9872 493.105 -28.0708 -38.6905 -6.09835 -1256.24 TIMING: 1379000 CPU: 2749.15, 0.0230527/step Wall: 2749.15, 0.0230527/step, 37.6527 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1379000 6438.6190 12213.0541 5069.0384 235.6935 -113434.2617 1249.6821 1.0748 0.0000 35071.1018 -53155.9981 307.2712 -88227.0999 -52968.2865 308.6768 -12284.4544 -98.0397 456562.5343 11.4062 12.2841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1379000 WRITING COORDINATES TO DCD FILE AT STEP 1379000 WRITING COORDINATES TO RESTART FILE AT STEP 1379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1379000 FINISHED WRITING RESTART VELOCITIES SMD 1379100 -14.8241 -7.89865 -8.10852 0 0 -105.775 PRESSURE: 1379100 -11525.8 -49.105 133.46 -49.105 -11768.4 -431.294 140.579 -434.103 -12951.7 GPRESSURE: 1379100 662.055 -0.0551531 67.9854 -34.4877 582.44 -218.453 227.334 -330.847 -1027.99 PRESSAVG: 1379100 673.676 -102.341 -51.9449 -102.341 544.602 -50.8552 -46.8848 -46.9894 -1267.65 GPRESSAVG: 1379100 678.3 -102.487 -44.6117 -90.3235 548.627 -47.1597 -55.0473 -50.6428 -1269.87 ENERGY: 1379100 6423.7705 12456.9304 4960.2133 277.3174 -113833.1044 1516.5766 1.5990 0.0000 35121.2757 -53075.4215 307.7108 -88196.6972 -52890.3189 308.8954 -12081.9802 72.1681 455158.4157 -16.4579 -14.3137 SMD 1379200 -15.2922 -7.41202 -8.17404 0 0 -83.3599 PRESSURE: 1379200 -11577.8 102.523 139.699 102.523 -11836.7 -141.145 148.252 -139.838 -13718.1 GPRESSURE: 1379200 682.471 60.1839 45.5472 -34.2506 487.565 -268.535 62.6369 -114.901 -1289.31 PRESSAVG: 1379200 777.431 -63.4645 34.6291 -63.4645 643.155 -111.341 44.3795 -109.812 -1297.46 GPRESSAVG: 1379200 774.768 -72.3952 32.7162 -68.3259 641.845 -123.914 46.3173 -104.01 -1296.73 ENERGY: 1379200 6385.9698 12338.0142 4998.2472 261.7747 -113636.1718 1270.6376 1.4087 0.0000 35302.6960 -53077.4237 309.3003 -88380.1197 -52895.8001 309.9756 -12377.5383 -39.7569 455807.6982 41.0408 39.9615 LDB: ============= START OF LOAD BALANCING ============== 2761.33 LDB: ============== END OF LOAD BALANCING =============== 2761.33 SMD 1379300 -15.5326 -7.952 -8.06915 0 0 -120.147 PRESSURE: 1379300 -11766.2 -55.854 -26.5922 -55.854 -11724 115.667 -19.0256 111.588 -13690.9 GPRESSURE: 1379300 433.983 -73.6118 -48.9247 29.3715 486.693 102.177 -3.3098 49.5987 -1532.45 PRESSAVG: 1379300 692.578 -32.6368 39.0555 -32.6368 522.513 -72.5747 45.1648 -73.5046 -1279.16 GPRESSAVG: 1379300 685.792 -37.1877 30.6377 -32.6929 519.135 -72.4165 47.3119 -84.4263 -1286.9 ENERGY: 1379300 6495.8621 12355.0199 4998.0503 266.8024 -113485.8554 1226.8547 0.9670 0.0000 35148.4130 -52993.8861 307.9485 -88142.2991 -52813.9647 309.8274 -12393.6996 -203.9244 456099.7258 -21.3564 -27.3244 LDB: ============= START OF LOAD BALANCING ============== 2763.62 LDB: TIME 2763.63 LOAD: AVG 1.49892 MAX 1.53424 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21792 LDB: TIME 2763.63 LOAD: AVG 1.49892 MAX 1.53424 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21792 LDB: ============== END OF LOAD BALANCING =============== 2763.63 SMD 1379400 -15.7158 -8.21386 -8.07128 0 0 -119.752 PRESSURE: 1379400 -11132.1 250.517 -387.523 250.517 -10894 -312.623 -387.954 -316.714 -13429.7 GPRESSURE: 1379400 902.183 51.4822 -266.426 43.2455 853.698 -1.85735 -388.227 -51.2192 -1207.65 PRESSAVG: 1379400 689.224 -75.087 1.64121 -75.087 530.231 -76.2836 3.95395 -82.3311 -1222.12 GPRESSAVG: 1379400 689.714 -63.984 16.2837 -67.5459 539.377 -75.1513 9.25068 -76.4818 -1220.06 ENERGY: 1379400 6395.3279 12313.7063 4979.2844 242.4675 -113340.8887 1215.3862 1.6967 0.0000 35248.3393 -52944.6803 308.8240 -88193.0197 -52757.7843 309.7232 -11818.6340 182.7447 456395.8289 -0.8887 3.0114 SMD 1379500 -15.9786 -7.82668 -7.88088 0 0 -186.247 PRESSURE: 1379500 -11334 41.8313 7.8362 41.8313 -11831.4 -455.71 8.16932 -459.678 -13941.4 GPRESSURE: 1379500 613.992 38.8395 -104.95 -1.39479 242.347 -180.772 -61.412 -118.689 -1803.98 PRESSAVG: 1379500 711.624 -47.4601 55.9673 -47.4601 524.849 100.679 54.8055 94.9254 -1187.69 GPRESSAVG: 1379500 707.046 -51.7476 57.2237 -55.5643 525.121 105.94 49.0384 91.2005 -1183.58 ENERGY: 1379500 6472.8201 12239.5401 5000.5491 276.6150 -113275.6683 979.5541 2.5700 0.0000 35259.4940 -53044.5260 308.9218 -88304.0200 -52865.2627 308.6451 -12368.9398 -315.8816 456237.7871 16.2619 16.1958 SMD 1379600 -16.118 -7.44276 -7.73837 0 0 -236.101 PRESSURE: 1379600 -11594.5 257.611 -130.629 257.611 -11642.5 85.9476 -126.839 81.414 -14012 GPRESSURE: 1379600 437.394 97.529 -40.2362 120.232 698.8 105.331 -133.193 130.97 -1516.22 PRESSAVG: 1379600 709.111 -2.15873 54.5187 -2.15873 593.366 -12.3786 58.004 -18.8311 -1274.84 GPRESSAVG: 1379600 714.069 -4.49923 50.4077 9.16056 597.759 -11.6264 61.6037 -18.6086 -1281.09 ENERGY: 1379600 6495.6911 12325.7472 5029.7735 232.8738 -113383.8840 1061.3942 1.8053 0.0000 35271.1829 -52965.4160 309.0242 -88236.5989 -52774.8991 310.2539 -12416.3236 -126.6737 455141.7018 9.2117 10.2451 SMD 1379700 -16.443 -7.54919 -8.05578 0 0 -126.181 PRESSURE: 1379700 -11061.2 24.9274 1.08243 24.9274 -11703.2 268.764 -1.58263 283.644 -13405.7 GPRESSURE: 1379700 830.065 -106.09 116.107 -35.4159 842.442 23.7858 256.077 -96.1616 -1605.44 PRESSAVG: 1379700 829.297 16.0146 56.3377 16.0146 619.361 74.2732 54.5107 80.1072 -1429.61 GPRESSAVG: 1379700 839.234 18.7925 53.2534 17.0607 607.971 72.4976 48.2029 71.1441 -1425.01 ENERGY: 1379700 6496.3186 12402.0468 5028.4908 252.0622 -113563.3057 1298.2167 2.8468 0.0000 35126.9111 -52956.4127 307.7601 -88083.3238 -52768.7153 309.3529 -12056.7084 22.3564 455067.9000 6.3484 7.3977 SMD 1379800 -15.9595 -7.86453 -7.90577 0 0 -178.64 PRESSURE: 1379800 -10674.4 -118.96 214.732 -118.96 -11705.2 -4.14531 206.758 15.7802 -13325.2 GPRESSURE: 1379800 1354.43 2.62177 5.38701 -85.4963 742.613 -97.5947 7.6134 -142.28 -1068.05 PRESSAVG: 1379800 884.276 46.5722 23.7067 46.5722 569.391 31.0688 21.9924 47.6962 -1423.44 GPRESSAVG: 1379800 877.37 45.5645 15.2835 36.5092 569.657 24.4296 34.2479 57.4803 -1424.89 ENERGY: 1379800 6464.6083 12341.0937 5051.9692 244.0116 -113761.3898 1407.5673 3.9863 0.0000 35326.4111 -52921.7423 309.5080 -88248.1534 -52738.4592 309.7731 -11901.5753 342.9984 456163.1081 10.0752 7.3782 SMD 1379900 -15.8778 -8.08133 -8.29394 0 0 -44.1403 PRESSURE: 1379900 -10784.9 -24.1974 -123.836 -24.1974 -11732.5 -36.2895 -133.698 -28.2243 -13967.9 GPRESSURE: 1379900 1238.41 3.82885 -163.742 -115.239 492.587 66.5102 -112.592 -2.93012 -1379.86 PRESSAVG: 1379900 876.265 5.54505 -3.52523 5.54505 506.041 -115.57 -14.9169 -100.286 -1413.87 GPRESSAVG: 1379900 881.092 8.70905 6.50564 6.12962 505.544 -109.13 -19.3616 -103.428 -1409.61 ENERGY: 1379900 6465.0022 12327.4307 5042.0466 242.6991 -113807.8903 1492.6712 3.5195 0.0000 35238.9090 -52995.6119 308.7414 -88234.5209 -52810.8830 309.8791 -12161.7339 117.0431 455554.5904 -10.5224 -7.6572 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1380000 -15.444 -7.77051 -7.50619 0 0 -318.149 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1380000 -11418.4 129.081 273.689 129.081 -11683.3 35.7608 279.234 46.2227 -13947 GPRESSURE: 1380000 616.801 100.033 117.301 78.0085 488.38 18.4059 201.852 82.4788 -1654.79 PRESSAVG: 1380000 753.176 -6.02597 214.576 -6.02597 639.343 20.9916 214.158 29.2211 -1376.92 GPRESSAVG: 1380000 753.698 -9.99159 211.708 -0.480358 640.204 24.7584 208.316 36.6983 -1382.81 TIMING: 1380000 CPU: 2772.08, 0.0229387/step Wall: 2772.08, 0.0229387/step, 37.4601 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380000 6459.4563 12437.7913 4977.4245 231.6976 -113571.2877 1290.8701 1.9430 0.0000 35170.9156 -53001.1892 308.1457 -88172.1048 -52816.2962 309.1849 -12349.5752 -183.2018 455993.7377 5.2000 3.6984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1380000 WRITING COORDINATES TO DCD FILE AT STEP 1380000 WRITING COORDINATES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART VELOCITIES SMD 1380100 -15.0275 -8.15732 -7.97223 0 0 -156.596 PRESSURE: 1380100 -11159.8 -240.869 -95.3107 -240.869 -11277.4 79.1808 -91.504 87.808 -13449.2 GPRESSURE: 1380100 916.339 -131.96 24.3582 -296.387 862.199 156.161 110.963 -2.74615 -978.727 PRESSAVG: 1380100 682.449 66.6215 66.1477 66.6215 667.027 27.6568 70.2129 40.1196 -1240.15 GPRESSAVG: 1380100 674.015 75.7479 63.1589 58.3526 661.978 20.9185 79.9439 27.5682 -1236.18 ENERGY: 1380100 6396.7197 12441.5626 5034.8215 247.8110 -113510.2628 1201.9026 2.0938 0.0000 35276.2030 -52909.1485 309.0682 -88185.3516 -52726.4908 309.5786 -11962.1316 266.6037 455027.7322 36.4433 33.2717 SMD 1380200 -14.8855 -8.64032 -8.37566 0 0 -16.7924 PRESSURE: 1380200 -11468.2 -84.8223 -131.22 -84.8223 -12040.5 241.722 -131.163 247.663 -13662.6 GPRESSURE: 1380200 850.017 215.113 107.076 -99.4422 187.593 153.198 -74.3781 209.958 -1213.25 PRESSAVG: 1380200 706.929 36.6358 67.029 36.6358 599.25 2.11023 68.6184 10.8456 -1326.76 GPRESSAVG: 1380200 718.617 37.6856 69.7464 42.3318 605.62 6.45929 71.4893 7.6678 -1331.4 ENERGY: 1380200 6276.7932 12289.8999 5043.9536 264.4496 -113696.2784 1348.6868 2.9483 0.0000 35509.8121 -52959.7351 311.1149 -88469.5472 -52768.8017 309.9019 -12390.4370 -58.5465 455184.3348 -6.8617 -2.3859 SMD 1380300 -14.7408 -8.24299 -8.22175 0 0 -70.6079 PRESSURE: 1380300 -11137.6 -170.497 -174.903 -170.497 -11419.3 169.733 -175.573 175.837 -13402 GPRESSURE: 1380300 1005.28 16.9132 152.043 54.6444 734.031 175.086 -119.059 136.516 -1336.6 PRESSAVG: 1380300 739.748 29.5451 10.5966 29.5451 592.015 53.0973 9.9023 61.9517 -1378.57 GPRESSAVG: 1380300 729.979 25.6155 15.962 33.9701 594.1 49.8538 -8.38131 69.2431 -1375.18 ENERGY: 1380300 6417.7011 12236.4757 4983.2644 254.6918 -113427.7193 1201.9814 2.9551 0.0000 35389.8398 -52940.8101 310.0638 -88330.6499 -52758.4035 310.4294 -11986.3092 134.2353 455942.7527 -15.6023 -17.0351 SMD 1380400 -15.4298 -7.68714 -7.87555 0 0 -191.224 PRESSURE: 1380400 -11654.7 -75.2742 -47.1374 -75.2742 -12027.1 52.2528 -35.573 51.5793 -13646.5 GPRESSURE: 1380400 703.681 -42.9913 141.163 -250.983 359.9 112.606 27.0171 -125.184 -1651.66 PRESSAVG: 1380400 711.295 -59.272 -55.0831 -59.272 746.517 17.295 -49.0102 19.0111 -1342.47 GPRESSAVG: 1380400 715.67 -58.8208 -49.4618 -56.7172 745.444 17.9642 -40.6732 20.3462 -1343.63 ENERGY: 1380400 6419.4168 12184.9082 5047.2269 249.4409 -113618.7068 1395.6933 1.8783 0.0000 35366.3973 -52953.7451 309.8584 -88320.1424 -52768.5501 308.9807 -12442.7904 -196.0281 455731.6199 38.4477 39.1614 SMD 1380500 -16.4148 -7.50284 -8.25569 0 0 -59.5113 PRESSURE: 1380500 -11591.1 185.233 149.141 185.233 -11942.4 -118.949 154.707 -117.415 -14154.6 GPRESSURE: 1380500 425.852 142.433 116.949 292.902 273.909 -44.2608 5.15393 -106.131 -1753.37 PRESSAVG: 1380500 650.644 117.907 52.8121 117.907 773.986 85.4633 63.4074 83.5965 -1434.57 GPRESSAVG: 1380500 646.841 115.697 43.5317 103.755 775.999 85.9656 64.4401 79.7823 -1426.4 ENERGY: 1380500 6568.5867 12359.4405 5027.8512 251.8233 -113573.9200 1276.8114 2.7802 0.0000 35167.4309 -52919.1958 308.1152 -88086.6268 -52734.6689 310.0078 -12562.7037 -351.2016 455420.3161 -3.3131 -1.1868 SMD 1380600 -16.3011 -7.10863 -8.61751 0 -0 65.835 PRESSURE: 1380600 -10892.1 276.231 161.167 276.231 -10696.2 -598.519 167.25 -593.498 -13626.9 GPRESSURE: 1380600 1266.98 318.372 303.156 210.555 1233.33 -488.651 129.925 -315.187 -1448.9 PRESSAVG: 1380600 643.04 121.065 78.58 121.065 771.064 -17.1164 84.6879 -13.679 -1462.4 GPRESSAVG: 1380600 643.871 120.917 77.6361 121.478 768.428 -23.4839 87.2741 -1.26615 -1463.03 ENERGY: 1380600 6309.4041 12435.6197 5038.9013 259.6288 -113433.7233 1236.7032 2.8373 0.0000 35208.7707 -52941.8580 308.4774 -88150.6287 -52753.1414 309.4499 -11738.4171 350.4676 454919.0087 -16.0988 -16.9108 SMD 1380700 -16.3484 -7.2521 -8.64926 0 -0 76.5157 PRESSURE: 1380700 -12354 186.687 241.374 186.687 -11776.4 96.4057 246.969 104.617 -13928.9 GPRESSURE: 1380700 174.367 81.6895 179.883 45.9914 501.807 234.597 278.973 37.9219 -1623.6 PRESSAVG: 1380700 683.845 189.997 127.728 189.997 644.151 -49.45 133.798 -42.4192 -1345.48 GPRESSAVG: 1380700 682.216 197.97 129.607 187.916 648.035 -54.5998 126.52 -51.4879 -1347.87 ENERGY: 1380700 6479.9100 12318.4997 4959.4346 254.9696 -113264.0429 1002.7298 2.7250 0.0000 35229.6697 -53016.1044 308.6605 -88245.7741 -52830.6189 310.2863 -12686.4470 -315.8084 456435.2127 -5.8283 -5.8725 SMD 1380800 -16.1708 -7.42535 -8.4801 0 -0 17.4031 PRESSURE: 1380800 -11837.9 205.196 191.011 205.196 -11706.5 -232.162 196.772 -239.168 -13714.1 GPRESSURE: 1380800 477.909 -59.689 185.833 -10.4072 762.652 -67.556 223.788 -38.9704 -1362.53 PRESSAVG: 1380800 572.539 90.6057 100.547 90.6057 638.889 1.26272 104.117 -2.50592 -1192.12 GPRESSAVG: 1380800 576.105 74.9054 96.9704 104.041 633.439 14.1276 109.991 1.49751 -1190.39 ENERGY: 1380800 6478.0770 12328.9302 5021.4519 262.7180 -113386.9992 1098.7838 2.9491 0.0000 35178.3859 -53015.7033 308.2111 -88194.0893 -52826.9646 309.1565 -12419.4864 -40.6548 455508.5992 6.4354 6.3841 SMD 1380900 -15.698 -7.61602 -7.8706 0 0 -194.679 PRESSURE: 1380900 -11320.6 337.848 535.027 337.848 -12266.3 -297.059 536.128 -307.439 -13285.8 GPRESSURE: 1380900 710.77 -19.7572 351.231 -7.33954 551.683 -12.746 375.292 -99.4835 -1204.89 PRESSAVG: 1380900 656.25 95.8034 143.047 95.8034 713.431 -168.853 145.247 -176.619 -1301.61 GPRESSAVG: 1380900 652.511 100.903 143.708 82.1013 719.22 -166.304 140.289 -177.868 -1305.02 ENERGY: 1380900 6354.4143 12371.1325 5021.6373 253.5472 -113464.1921 1190.4004 2.8740 0.0000 35263.1426 -53007.0438 308.9537 -88270.1864 -52819.6329 309.6311 -12290.9008 19.1866 455585.0808 22.6896 22.2370 SMD 1381000 -15.4414 -7.93884 -7.6376 0 0 -275.971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1381000 -11428.8 -30.1412 132.683 -30.1412 -12304.9 -158.233 141.556 -159.803 -13032.3 GPRESSURE: 1381000 590.183 -121.495 62.8642 -110.085 147.568 20.2657 -14.784 -24.5985 -1042.5 PRESSAVG: 1381000 651.417 39.3852 30.0741 39.3852 539.366 -30.0853 34.6688 -37.0678 -1324.75 GPRESSAVG: 1381000 659.258 44.2699 35.8981 47.924 525.782 -30.7248 33.7458 -43.242 -1334.25 TIMING: 1381000 CPU: 2795.02, 0.0229332/step Wall: 2795.02, 0.0229332/step, 37.4448 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1381000 6381.1654 12218.5636 5037.5495 235.6041 -113307.5723 1120.1187 3.5707 0.0000 35296.7773 -53014.2230 309.2484 -88311.0003 -52821.6279 309.1626 -12255.3324 -101.5814 455134.4110 -44.6555 -49.7371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1381000 WRITING COORDINATES TO DCD FILE AT STEP 1381000 WRITING COORDINATES TO RESTART FILE AT STEP 1381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1381000 FINISHED WRITING RESTART VELOCITIES SMD 1381100 -15.0211 -8.14303 -7.70036 0 0 -254.514 PRESSURE: 1381100 -11027.2 183.907 264.257 183.907 -11038.4 -149.313 267.626 -153.4 -12668.2 GPRESSURE: 1381100 1119.29 6.60889 204.43 143.24 1245.19 47.2072 28.116 154.332 -572.311 PRESSAVG: 1381100 548.368 16.4938 80.9461 16.4938 586.565 -39.2034 87.0989 -43.5951 -1208.25 GPRESSAVG: 1381100 552.071 18.4871 80.9485 13.5166 588.951 -37.5032 86.3103 -44.481 -1196.53 ENERGY: 1381100 6444.5813 12216.6845 5024.3430 247.3802 -113390.3877 1330.9138 3.4483 0.0000 35191.1356 -52931.9010 308.3228 -88123.0366 -52753.5654 309.1356 -11577.9160 597.3900 454605.8366 -24.4395 -18.5015 SMD 1381200 -15.1436 -8.02278 -8.19519 0 0 -82.9603 PRESSURE: 1381200 -11663.6 403.227 109.749 403.227 -11790.2 -140.621 109.902 -141.58 -13956.3 GPRESSURE: 1381200 429.695 335.103 -59.7487 297.533 417.018 -154.634 -218.86 -168.559 -1725.07 PRESSAVG: 1381200 651.496 123.388 -9.9202 123.388 611.219 -11.8469 -9.63482 -15.7133 -1196.45 GPRESSAVG: 1381200 646.146 119.409 -7.97674 142.533 617.291 -15.6568 -6.83598 -9.3342 -1196.54 ENERGY: 1381200 6366.4897 12340.1201 4972.6680 242.5401 -113504.1486 1276.9242 2.8238 0.0000 35368.7525 -52933.8302 309.8790 -88302.5828 -52742.9210 309.3466 -12470.0271 -292.7850 455722.1003 22.0878 22.2981 SMD 1381300 -14.9 -7.57903 -8.03072 0 0 -140.446 PRESSURE: 1381300 -11831.1 258.662 91.6785 258.662 -11459.9 -85.7927 98.6463 -86.1924 -13473.5 GPRESSURE: 1381300 576.058 280.151 -151.211 123.562 549.491 -200.821 -203.911 20.5727 -1411.52 PRESSAVG: 1381300 759.29 167.143 2.68644 167.143 529.613 45.2115 9.64467 42.9415 -1266.24 GPRESSAVG: 1381300 758.366 166.747 3.468 143.932 524.914 44.497 16.857 44.6465 -1269.16 ENERGY: 1381300 6374.8911 12273.2603 5044.5747 239.1080 -113325.0228 1103.3368 2.5301 0.0000 35292.1375 -52995.1842 309.2078 -88287.3217 -52803.2138 309.4768 -12254.8392 -95.3225 456804.4357 7.5543 4.7056 SMD 1381400 -15.2714 -7.5461 -8.16028 0 0 -95.7837 PRESSURE: 1381400 -11155.7 259.982 317.251 259.982 -10999.4 -419.938 318.694 -429.756 -13630.8 GPRESSURE: 1381400 874.386 155.924 140.931 10.7524 942.061 -293.681 39.5373 -144.43 -1158.15 PRESSAVG: 1381400 635.145 75.306 47.8931 75.306 629 -64.0342 52.6758 -68.3192 -1288.01 GPRESSAVG: 1381400 636.662 83.9112 40.6094 77.7918 633.326 -63.0608 49.2545 -67.8989 -1278.99 ENERGY: 1381400 6404.7942 12387.2509 5002.7095 245.2956 -113487.8863 1360.6308 2.9909 0.0000 35079.0202 -53005.1942 307.3406 -88084.2145 -52826.6180 308.5744 -11928.6600 219.4322 456348.2891 -7.9553 -3.0014 SMD 1381500 -15.2884 -7.36685 -7.9531 0 0 -168.105 PRESSURE: 1381500 -11859.6 -122.25 444.43 -122.25 -11896.3 80.7015 445.493 78.4563 -13731.9 GPRESSURE: 1381500 585.515 -160.047 269.443 -283.608 465.31 189.28 327.694 206.304 -1506.08 PRESSAVG: 1381500 552.388 135.753 69.9436 135.753 585.215 70.7449 70.5606 63.8764 -1195.57 GPRESSAVG: 1381500 551.812 138.801 74.4652 139.74 588.704 67.9506 56.6221 61.212 -1203.84 ENERGY: 1381500 6379.5954 12328.0631 4932.7298 246.5628 -113624.3877 1363.7476 3.5748 0.0000 35342.5006 -53027.6136 309.6490 -88370.1142 -52844.2341 308.9921 -12495.9243 -151.7527 455669.6373 -19.3225 -21.1079 SMD 1381600 -15.1732 -8.2938 -7.66582 0 0 -268.251 PRESSURE: 1381600 -11856 130.01 -135.991 130.01 -11714 114.018 -139.305 124.96 -13317.2 GPRESSURE: 1381600 765.911 264.664 94.6655 33.0354 514.727 153.389 54.1743 67.8327 -1037 PRESSAVG: 1381600 675.061 46.7803 137.294 46.7803 560.365 -62.6587 134.77 -61.2272 -1240.53 GPRESSAVG: 1381600 671.848 40.6726 134.412 41.0068 557.164 -50.9228 137.499 -59.8057 -1233.76 ENERGY: 1381600 6271.7474 12284.9489 5005.9529 243.1432 -113236.5921 1124.6689 2.8232 0.0000 35290.0844 -53013.2231 309.1898 -88303.3076 -52826.1425 309.5151 -12295.7432 81.2135 456220.7044 -1.7020 -1.5809 SMD 1381700 -14.9741 -8.58768 -7.44711 0 0 -344.577 PRESSURE: 1381700 -11993.2 214.493 287.89 214.493 -12029.7 136.161 291.889 137.484 -13405.7 GPRESSURE: 1381700 464.131 103.754 246.553 120.846 357.442 272.446 189.975 159.77 -1020.76 PRESSAVG: 1381700 597.035 64.3339 25.0484 64.3339 600.805 59.5232 24.0252 67.1765 -1095.6 GPRESSAVG: 1381700 592.224 56.3406 27.81 75.241 599.286 41.7926 37.7289 73.5661 -1100.46 ENERGY: 1381700 6435.5651 12354.3071 4994.7374 271.0527 -113438.2745 1236.2794 1.4467 0.0000 35236.4726 -52908.4134 308.7201 -88144.8861 -52725.2095 308.8511 -12476.1914 -66.3961 456200.6832 34.0799 30.3510 SMD 1381800 -14.6654 -8.20706 -8.33954 0 0 -34.898 PRESSURE: 1381800 -11468.3 91.0014 27.3432 91.0014 -11625.9 59.2659 30.5802 55.7336 -13640.7 GPRESSURE: 1381800 686.398 230.551 46.0461 107.234 495.355 -25.4754 92.2995 -181.21 -1263.56 PRESSAVG: 1381800 589.604 37.1722 -8.01951 37.1722 647.47 -13.255 -2.24814 -12.6305 -1180.92 GPRESSAVG: 1381800 586.848 38.0632 -3.02963 49.6204 644.166 -2.26519 -11.5472 -24.1504 -1182.17 ENERGY: 1381800 6408.5212 12260.4719 4990.2517 245.5495 -113749.7685 1525.8911 0.8683 0.0000 35273.4954 -53044.7194 309.0444 -88318.2148 -52862.7508 309.4285 -12244.9801 -27.2679 454996.0154 18.7181 16.2821 SMD 1381900 -14.6927 -7.92613 -8.51718 0 -0 26.4641 PRESSURE: 1381900 -11693 160.975 115.348 160.975 -11682.8 -3.16097 126.472 -5.73727 -13488.2 GPRESSURE: 1381900 537.423 -71.2249 73.8767 187.321 674.123 44.1943 65.5695 29.5374 -1324.13 PRESSAVG: 1381900 846.001 -78.769 129.893 -78.769 663.905 -13.8493 134.856 -17.2217 -1427.99 GPRESSAVG: 1381900 849.611 -78.5035 128.623 -102.425 661.82 -15.4484 142.722 -16.37 -1423.41 ENERGY: 1381900 6360.1264 12207.7699 5019.3570 245.1384 -113665.2405 1371.1901 1.6367 0.0000 35447.4606 -53012.5614 310.5686 -88460.0221 -52826.1864 309.6297 -12287.9949 -37.5290 454336.2378 27.3063 29.3408 SMD 1382000 -15.031 -8.56348 -7.96425 0 0 -165.967 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1382000 -11055.8 263.913 107.976 263.913 -11662.1 227.234 112.351 215.923 -13421.7 GPRESSURE: 1382000 1005.23 88.1291 180.989 118.131 537.231 43.0013 118.089 105.998 -1246.9 PRESSAVG: 1382000 755.121 51.6628 101.315 51.6628 631.911 7.04043 109.674 -1.93458 -1367.74 GPRESSAVG: 1382000 753.622 58.2517 92.3023 55.9913 638.479 0.925766 108.915 -10.2829 -1369.53 TIMING: 1382000 CPU: 2817.86, 0.0228403/step Wall: 2817.86, 0.0228403/step, 37.2868 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1382000 6404.0779 12188.5126 5021.1678 233.1386 -113826.8529 1466.9459 1.9842 0.0000 35410.5668 -53100.4592 310.2454 -88511.0259 -52916.3032 309.9515 -12046.5049 98.5181 453986.6848 6.4294 7.5242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1382000 WRITING COORDINATES TO DCD FILE AT STEP 1382000 WRITING COORDINATES TO RESTART FILE AT STEP 1382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1382000 FINISHED WRITING RESTART VELOCITIES SMD 1382100 -15.1823 -8.43338 -7.23772 0 0 -418.709 PRESSURE: 1382100 -11078.8 -22.8579 227.64 -22.8579 -11288.3 -1.83327 234.193 -9.37486 -12935.5 GPRESSURE: 1382100 935.668 -86.1509 208.375 -174.87 934.547 -168.998 181.029 -37.3869 -940.968 PRESSAVG: 1382100 768.031 -37.9098 81.8303 -37.9098 517.678 26.9265 85.2237 19.3709 -1243.21 GPRESSAVG: 1382100 772.628 -37.4202 87.8245 -35.1698 516.206 32.8405 87.6258 30.3693 -1243.87 ENERGY: 1382100 6349.3921 12123.5060 4992.2555 239.0106 -113554.9637 1443.7081 1.5918 0.0000 35260.5570 -53144.9427 308.9311 -88405.4996 -52965.1535 309.4565 -11767.5327 309.7489 454268.5212 14.1659 14.9896 SMD 1382200 -14.634 -8.61275 -7.16968 0 0 -442.692 PRESSURE: 1382200 -10819.6 -42.6301 11.2461 -42.6301 -11456.7 43.1087 29.1343 41.0242 -13591.8 GPRESSURE: 1382200 952.029 -100.219 -57.7727 -146.116 835.064 33.8896 65.2012 1.6858 -1442.46 PRESSAVG: 1382200 703.962 -74.8085 157.043 -74.8085 581.9 -30.3981 170.015 -37.06 -1282.08 GPRESSAVG: 1382200 709.613 -87.0282 153.977 -72.6126 589.532 -27.4776 162.39 -38.4822 -1281.66 ENERGY: 1382200 6353.4180 12147.9765 4993.6327 251.7190 -113288.2037 1235.3995 2.1000 0.0000 35192.2486 -53111.7094 308.3326 -88303.9580 -52929.0276 309.0357 -11956.0536 114.8784 454676.8144 1.2616 5.8274 SMD 1382300 -14.7408 -8.23908 -7.659 0 0 -273.052 PRESSURE: 1382300 -11240.2 99.5133 49.3675 99.5133 -11893 397.575 61.8674 393.583 -13469.6 GPRESSURE: 1382300 841.859 153.072 -85.5952 -50.8116 800.038 110.781 -26.1109 189.02 -1229.74 PRESSAVG: 1382300 705.939 -27.0778 152.828 -27.0778 503.798 -24.4671 167.048 -27.0987 -1291.55 GPRESSAVG: 1382300 704.704 -18.4092 147.758 -28.1873 508.17 -40.7567 158.51 -20.0201 -1294.58 ENERGY: 1382300 6323.8304 12296.6376 4979.4339 247.1420 -113553.2529 1331.4940 2.5874 0.0000 35365.9603 -53006.1672 309.8545 -88372.1275 -52826.0633 310.0433 -12200.9512 137.3849 455196.1418 -27.2705 -27.2342 SMD 1382400 -15.1962 -8.61995 -7.62398 0 0 -285.565 PRESSURE: 1382400 -11905.1 67.5079 134.606 67.5079 -12196.2 210.289 145.509 213.048 -13852.3 GPRESSURE: 1382400 629.048 -19.1876 169.959 194.351 519.296 13.1871 91.8555 9.90862 -1697.25 PRESSAVG: 1382400 820.723 -51.3663 53.6485 -51.3663 538.776 49.5324 64.7227 48.3043 -1312.97 GPRESSAVG: 1382400 819.544 -46.5544 57.1312 -49.0131 533.949 59.1827 70.3521 41.0589 -1311.16 ENERGY: 1382400 6369.8777 12376.4048 4947.2583 245.0502 -113498.1951 1152.9969 2.4460 0.0000 35418.8252 -52985.3360 310.3177 -88404.1612 -52799.6076 310.3011 -12651.2037 -182.9686 454930.0790 15.5103 14.1103 SMD 1382500 -15.3126 -8.27189 -7.84787 0 0 -208.136 PRESSURE: 1382500 -11651.8 17.1149 89.8018 17.1149 -11893.9 -29.3866 96.3408 -28.4701 -13551.5 GPRESSURE: 1382500 703.646 -16.3907 43.8208 35.4522 402.231 -201.339 118.322 -125.537 -1586.96 PRESSAVG: 1382500 817.009 -70.9403 45.6432 -70.9403 454.808 -7.18649 53.3689 -3.16103 -1260.16 GPRESSAVG: 1382500 811.691 -69.5321 44.2746 -75.3255 445.94 -4.68859 61.8402 1.83949 -1262.68 ENERGY: 1382500 6390.3704 12314.0488 5029.3552 263.2936 -113259.5735 998.1058 1.6987 0.0000 35283.5085 -52979.1925 309.1322 -88262.7010 -52799.4094 309.8077 -12365.7212 -160.3611 454793.4015 3.8857 -1.6843 SMD 1382600 -15.038 -7.47163 -8.22166 0 0 -78.6311 PRESSURE: 1382600 -11632.4 -344.54 116.992 -344.54 -11995.7 582.304 122.61 580.937 -13355.8 GPRESSURE: 1382600 817.574 -113.375 189.738 -53.9527 480.475 302.602 309.28 228.337 -1323.18 PRESSAVG: 1382600 812.279 -132.886 49.2866 -132.886 457.358 65.3243 55.1574 65.8869 -1208.65 GPRESSAVG: 1382600 812.633 -133.087 46.9411 -126.893 459.769 75.3422 53.0327 58.3245 -1204.9 ENERGY: 1382600 6404.5348 12252.6339 4996.3324 271.0491 -113594.4588 1255.0310 2.8908 0.0000 35294.6459 -53117.3411 309.2297 -88411.9870 -52929.8189 308.7881 -12327.9437 -8.3759 454154.4206 20.3278 22.5001 SMD 1382700 -14.9809 -7.85902 -8.3231 0 0 -43.7363 PRESSURE: 1382700 -11255 -142.601 329.688 -142.601 -11910.1 262.559 326.243 259.702 -13024.1 GPRESSURE: 1382700 1029.29 7.31407 117.204 202.264 815.325 -34.8293 202.923 140.707 -1067.95 PRESSAVG: 1382700 747.812 -122.955 36.6746 -122.955 473.759 17.2807 37.5519 14.6016 -1238.55 GPRESSAVG: 1382700 742.416 -120.002 50.3754 -119.611 475.958 12.8362 33.8805 29.2462 -1227.39 ENERGY: 1382700 6377.3389 12242.4118 5037.1523 238.0860 -113460.1591 1245.8863 2.7198 0.0000 35225.6005 -53090.9634 308.6248 -88316.5639 -52898.6260 309.4230 -12063.0672 258.8861 453677.6886 -5.6598 -3.0059 SMD 1382800 -15.1423 -7.66824 -8.13731 0 0 -108.628 PRESSURE: 1382800 -11754.9 -413.978 173.032 -413.978 -11992.9 65.6531 182.52 63.0266 -13244.8 GPRESSURE: 1382800 623.142 -209.956 44.199 -239.358 157.282 54.7255 -56.5219 18.9058 -1379.51 PRESSAVG: 1382800 683.208 -81.4058 -14.8345 -81.4058 525.741 49.1136 -14.2075 48.6842 -1237.81 GPRESSAVG: 1382800 689.483 -91.2554 -18.1605 -91.005 527.286 44.2894 -20.5011 48.1178 -1256.89 ENERGY: 1382800 6403.7201 12334.3259 5032.8871 229.3864 -113356.3019 1126.4730 2.1058 0.0000 35136.0115 -53091.3922 307.8399 -88227.4036 -52911.1280 308.8648 -12330.8603 -199.6942 455474.7656 -9.6218 -13.3723 SMD 1382900 -15.4419 -7.65023 -7.89515 0 0 -193.098 PRESSURE: 1382900 -11710.8 -422.608 104.971 -422.608 -11299.3 329.465 116.942 319.453 -13134.7 GPRESSURE: 1382900 556.124 -194.159 59.0615 -156.48 737.977 239.051 193.997 229.867 -1122.44 PRESSAVG: 1382900 671.347 -62.1628 169.849 -62.1628 516.708 116.598 181.592 112.815 -1209.54 GPRESSAVG: 1382900 673.168 -55.2754 164.925 -56.7933 508.543 113.522 183.73 110.988 -1199.34 ENERGY: 1382900 6440.3963 12456.0480 5016.9239 237.3370 -113602.9405 1140.7149 2.6272 0.0000 35215.4963 -53093.3968 308.5363 -88308.8932 -52914.3158 308.9195 -12048.2668 57.2212 454239.4287 -7.1604 -5.8748 SMD 1383000 -15.433 -7.62434 -7.81309 0 0 -221.954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1383000 -11717.2 -40.2211 18.0487 -40.2211 -12157.1 144.173 28.3669 133.567 -12927.7 GPRESSURE: 1383000 561.973 -37.9417 102.528 118.022 467.509 81.1886 90.5024 216.541 -1041.31 PRESSAVG: 1383000 633.518 -87.9511 71.5461 -87.9511 469.742 140.969 83.5076 128.02 -1048.06 GPRESSAVG: 1383000 632.338 -77.5914 82.0338 -85.9805 480.645 161.134 91.0279 118.588 -1052.4 TIMING: 1383000 CPU: 2840.64, 0.0227816/step Wall: 2840.64, 0.0227816/step, 37.1846 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1383000 6443.7273 12170.4952 5063.0639 243.5565 -113298.9473 1111.1136 2.0947 0.0000 35207.4340 -53057.4622 308.4656 -88264.8962 -52872.9048 309.0036 -12267.3548 -3.9437 455407.5109 18.4013 20.1951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1383000 WRITING COORDINATES TO DCD FILE AT STEP 1383000 WRITING COORDINATES TO RESTART FILE AT STEP 1383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1383000 FINISHED WRITING RESTART VELOCITIES SMD 1383100 -15.4392 -7.6208 -7.69767 0 0 -262.399 PRESSURE: 1383100 -11238.7 -252.534 -100.38 -252.534 -12119.6 295.523 -95.9878 295.218 -12948.2 GPRESSURE: 1383100 1056.33 -107.101 -53.237 -280.976 442.152 -6.44136 52.3206 -59.2749 -845.2 PRESSAVG: 1383100 624.664 -50.2458 49.4458 -50.2458 506.522 70.0021 55.6497 67.8264 -1126.36 GPRESSAVG: 1383100 616.312 -71.8513 35.5736 -53.7932 499.772 57.9196 53.879 57.7385 -1118.7 ENERGY: 1383100 6416.5271 12379.0370 4973.2210 240.9358 -113544.2513 1176.5259 1.9329 0.0000 35192.6079 -53163.4637 308.3357 -88356.0716 -52974.2856 309.2691 -12102.1523 217.7611 454389.9663 1.6080 -0.8714 SMD 1383200 -15.4669 -7.99223 -7.71183 0 0 -257.825 PRESSURE: 1383200 -11140.8 -408.04 -104.92 -408.04 -11706.3 361.647 -100.026 366.699 -13346.7 GPRESSURE: 1383200 750.272 -423.991 -92.3778 -280.175 490.41 90.8855 -3.71191 220.929 -1262.76 PRESSAVG: 1383200 584.251 -155.898 -108.265 -155.898 586.542 142.148 -102.822 146.707 -1179.12 GPRESSAVG: 1383200 590.224 -154.328 -90.242 -156.626 584.711 140.125 -99.1829 153.022 -1188.79 ENERGY: 1383200 6402.2953 12422.0513 4963.1376 244.5023 -113659.7082 1175.5738 2.0369 0.0000 35212.1231 -53237.9880 308.5067 -88450.1111 -53050.7572 309.2216 -12064.6206 -7.3601 454373.9642 -2.7767 -4.6169 LDB: ============= START OF LOAD BALANCING ============== 2852.82 LDB: ============== END OF LOAD BALANCING =============== 2852.82 SMD 1383300 -15.1515 -8.42245 -8.26127 0 0 -67.3023 PRESSURE: 1383300 -11562.4 -145.932 112.419 -145.932 -11551.6 102.414 117.382 104.599 -13919.1 GPRESSURE: 1383300 372.344 -241.274 128.2 -67.9474 567.268 -145.401 189.048 -87.6019 -1639.85 PRESSAVG: 1383300 739.695 1.17617 104.098 1.17617 608.098 39.858 109.235 43.2412 -1310.54 GPRESSAVG: 1383300 737.686 3.9994 84.6214 1.46226 610.935 33.4797 109.65 55.657 -1304.8 ENERGY: 1383300 6408.6597 12293.5974 5019.3350 250.3149 -113422.9287 1003.1278 2.5890 0.0000 35212.4617 -53232.8432 308.5097 -88445.3049 -53050.2365 309.1921 -12344.3614 -233.4128 455535.2093 12.4163 14.6082 LDB: ============= START OF LOAD BALANCING ============== 2855.12 LDB: TIME 2855.12 LOAD: AVG 1.49531 MAX 1.55207 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21688 LDB: TIME 2855.12 LOAD: AVG 1.49531 MAX 1.55207 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21688 LDB: ============== END OF LOAD BALANCING =============== 2855.12 SMD 1383400 -15.2016 -8.14693 -8.43752 0 0 -6.41828 PRESSURE: 1383400 -10677.6 -45.7593 255.519 -45.7593 -11353.3 -191.534 257.109 -198.302 -13200.8 GPRESSURE: 1383400 1403.56 -150.122 200.106 -28.9871 655.786 -148.438 347.617 -213.311 -867.536 PRESSAVG: 1383400 642.859 -41.8043 42.5387 -41.8043 578.389 -7.21682 46.84 -11.0786 -1208.32 GPRESSAVG: 1383400 657.32 -41.6411 53.8712 -42.6439 571.629 -6.83489 39.6174 -12.9092 -1205.15 ENERGY: 1383400 6376.7036 12309.1898 4971.3194 259.1120 -113723.4668 1259.5654 2.3408 0.0000 35324.2056 -53221.0302 309.4887 -88545.2358 -53032.3467 308.6982 -11743.9191 397.2696 454092.4542 4.3085 7.9335 SMD 1383500 -15.6147 -7.66555 -7.87776 0 0 -201.224 PRESSURE: 1383500 -11629.2 5.31238 124.433 5.31238 -11888.8 -322.958 122.983 -323.601 -13774.9 GPRESSURE: 1383500 591.396 -162.155 -27.2142 19.0207 540.059 -306.932 55.1532 -182.263 -1605.47 PRESSAVG: 1383500 780.116 29.2938 102.411 29.2938 524.116 -49.1412 104.199 -53.998 -1357.43 GPRESSAVG: 1383500 780.33 29.814 109.122 27.9294 528.485 -48.3775 97.0045 -57.6286 -1362.67 ENERGY: 1383500 6456.1688 12226.4028 5003.3219 238.9133 -113540.6647 1157.2779 3.0676 0.0000 35243.5568 -53211.9557 308.7821 -88455.5125 -53019.1003 309.4263 -12430.9588 -158.0067 454856.9439 -17.7336 -17.9513 SMD 1383600 -16.6666 -7.44579 -7.7291 0 0 -253.217 PRESSURE: 1383600 -12000.3 7.29298 -197.821 7.29298 -11847.1 -183.194 -190.577 -176.411 -13740.4 GPRESSURE: 1383600 650.792 -65.9933 -5.82429 -217.187 269.533 -69.6118 -92.113 61.9281 -1747.14 PRESSAVG: 1383600 814.434 -65.1491 57.6438 -65.1491 557.501 -110.878 62.3692 -110.78 -1312.09 GPRESSAVG: 1383600 806.559 -71.7261 40.6943 -62.1659 567.329 -101.297 65.6743 -107.718 -1319.49 ENERGY: 1383600 6394.6444 12164.4340 4984.2874 275.2085 -113288.6854 973.3622 2.6681 0.0000 35382.2472 -53111.8336 309.9972 -88494.0807 -52921.8436 309.1814 -12529.2913 -275.6053 455889.0008 19.9481 18.1342 SMD 1383700 -16.5587 -7.54789 -8.34667 0 0 -39.0233 PRESSURE: 1383700 -11301 113.802 -251.372 113.802 -11967.7 -410.165 -246.449 -408.405 -13720.1 GPRESSURE: 1383700 1148.36 -0.322632 0.473558 23.265 185.802 -65.2673 -15.7716 -50.5406 -1666.91 PRESSAVG: 1383700 768.584 -161.39 34.3651 -161.39 612.119 -100.531 39.189 -95.2795 -1384.6 GPRESSAVG: 1383700 767.6 -154.227 44.7681 -160.827 594.755 -108.378 40.9809 -92.4732 -1374.39 ENERGY: 1383700 6368.0879 12285.2276 4961.8216 248.4026 -113270.5424 1019.1836 1.1337 0.0000 35216.1433 -53170.5422 308.5419 -88386.6854 -52979.9560 308.6999 -12329.6096 -110.9159 455626.3181 -1.2973 -4.0108 SMD 1383800 -16.0456 -7.36103 -8.22436 0 0 -81.8603 PRESSURE: 1383800 -11480.6 142.37 -127.512 142.37 -11392.7 -75.8479 -129.97 -74.082 -13415.3 GPRESSURE: 1383800 495.863 -65.3634 -153.984 -44.0692 636.394 -18.8384 -22.9153 37.3768 -1461.08 PRESSAVG: 1383800 752.635 -54.5611 -49.0717 -54.5611 662.286 -72.9409 -47.0363 -72.9762 -1416.99 GPRESSAVG: 1383800 744.929 -43.7193 -57.4391 -60.3193 670.345 -72.5891 -33.9951 -76.8468 -1425.13 ENERGY: 1383800 6365.6439 12377.6204 5031.8514 250.0100 -113488.1277 1179.8947 1.6426 0.0000 35099.1931 -53182.2717 307.5173 -88281.4648 -53001.1940 308.4995 -12096.2006 -109.6086 455350.9752 -0.6886 -3.2843 SMD 1383900 -15.9099 -7.85766 -8.22425 0 0 -82.2472 PRESSURE: 1383900 -11413.9 -127.654 268.899 -127.654 -12218.4 -39.4162 267.338 -40.9975 -13568.3 GPRESSURE: 1383900 419.714 17.0292 126.089 -46.4551 137.202 84.0338 278.201 88.8965 -1606.21 PRESSAVG: 1383900 730.001 -129.591 63.3943 -129.591 589.275 28.2129 62.4539 25.9092 -1263.32 GPRESSAVG: 1383900 729.985 -135.872 60.0514 -130.076 589.17 23.4257 52.9968 23.1952 -1261.88 ENERGY: 1383900 6559.5367 12285.2375 4988.1821 232.2952 -113286.4536 1138.4031 1.9963 0.0000 34926.0645 -53154.7382 306.0005 -88080.8027 -52976.8376 308.8572 -12400.2109 -349.7645 455003.5556 18.6520 19.0921 SMD 1384000 -15.7447 -8.1932 -8.46341 0 -0 0.491117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1384000 -10958.9 -154.137 -263.424 -154.137 -11605.1 342.491 -268.169 326.211 -13536.2 GPRESSURE: 1384000 1247.58 -83.0045 -127.005 -8.053 1034.11 80.7537 -139.331 267.197 -1179.39 PRESSAVG: 1384000 760.707 -142.232 -52.6516 -142.232 612.901 -46.4249 -55.5951 -54.7706 -1339.64 GPRESSAVG: 1384000 773.041 -129.712 -40.1782 -139.855 613.599 -43.7444 -63.5719 -42.0926 -1334.8 TIMING: 1384000 CPU: 2863.55, 0.0229111/step Wall: 2863.55, 0.0229111/step, 37.3896 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1384000 6501.6088 12365.6551 4982.6401 241.7559 -113554.3438 1235.3352 1.9834 0.0000 35191.6572 -53033.7082 308.3274 -88225.3654 -52853.7124 308.7604 -12033.4077 367.4319 454301.6699 11.3230 17.2796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1384000 WRITING COORDINATES TO DCD FILE AT STEP 1384000 WRITING COORDINATES TO RESTART FILE AT STEP 1384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1384000 FINISHED WRITING RESTART VELOCITIES SMD 1384100 -15.4551 -7.94505 -8.6861 0 -0 77.5039 PRESSURE: 1384100 -11340.2 -250.555 3.28268 -250.555 -11638.7 13.6102 6.85002 0.700201 -13596.1 GPRESSURE: 1384100 709.727 -168.749 308.883 -162.645 740.1 81.5742 310.48 5.24102 -1364.21 PRESSAVG: 1384100 615.837 -135.203 19.8071 -135.203 675.167 -62.7823 17.9519 -81.0643 -1261.92 GPRESSAVG: 1384100 612.354 -146.117 19.6729 -134.862 680.159 -61.6505 39.045 -93.8664 -1266.21 ENERGY: 1384100 6378.3070 12293.8377 4956.5731 265.9830 -113324.4312 989.6005 2.6463 0.0000 35399.8489 -53037.6347 310.1515 -88437.4836 -52850.4914 309.8293 -12191.6743 28.5395 454613.1702 9.6951 8.7690 SMD 1384200 -15.1985 -7.39271 -8.3637 0 0 -34.8446 PRESSURE: 1384200 -11458.5 -282.346 290.057 -282.346 -11507.4 -60.5326 293.366 -74.9848 -13816.8 GPRESSURE: 1384200 366.535 -108.693 301.836 -21.2412 591.232 69.125 276.477 121.874 -1497.64 PRESSAVG: 1384200 769.082 -75.1084 123.402 -75.1084 737.048 -81.8988 127.877 -96.1379 -1413.49 GPRESSAVG: 1384200 768.776 -78.4078 120.801 -69.0755 732.153 -75.7701 118.966 -98.35 -1410.94 ENERGY: 1384200 6387.4963 12355.0704 4981.4456 259.1831 -113124.5375 927.2731 2.1997 0.0000 35118.2504 -53093.6189 307.6843 -88211.8693 -52900.6557 309.1399 -12260.8758 -179.9558 455789.2940 30.8792 29.9964 SMD 1384300 -15.7034 -7.77537 -8.30581 0 0 -55.3014 PRESSURE: 1384300 -11549 24.104 -557.057 24.104 -11996.7 219.458 -550.465 217.361 -13667.8 GPRESSURE: 1384300 595.347 -19.4948 -483.904 4.48739 580.191 213.602 -340.585 174.576 -1297.33 PRESSAVG: 1384300 637.82 -22.337 -43.5757 -22.337 630.015 -5.61739 -38.0698 -12.8345 -1248.99 GPRESSAVG: 1384300 632.605 -27.3449 -56.7283 -16.7989 631.856 -0.589972 -46.3525 -10.0512 -1241.34 ENERGY: 1384300 6419.9584 12226.6249 4983.1247 248.7035 -113406.5630 1213.1551 2.5571 0.0000 35186.6154 -53125.8239 308.2832 -88312.4393 -52942.0655 309.4529 -12404.5106 -40.5979 454699.7482 6.2818 7.7054 SMD 1384400 -15.5554 -7.8261 -7.56687 0 0 -312.355 PRESSURE: 1384400 -11502 -26.126 22.3832 -26.126 -11501.3 93.3744 37.573 99.7578 -13507.2 GPRESSURE: 1384400 501.166 -161.819 -15.9043 -8.30524 583.098 13.8604 210.565 -36.4558 -1506.37 PRESSAVG: 1384400 751.004 -39.2795 -18.8093 -39.2795 699.34 -31.9979 -8.71975 -32.1172 -1445.05 GPRESSAVG: 1384400 756.567 -39.6768 -6.57541 -51.316 693.57 -34.6591 -3.11723 -33.0464 -1459.99 ENERGY: 1384400 6389.3741 12393.2114 5027.8178 250.4854 -113212.9480 873.5148 2.5966 0.0000 35183.8932 -53092.0547 308.2594 -88275.9479 -52899.5685 308.7981 -12170.1819 -140.7010 455274.4467 1.7643 -3.2862 SMD 1384500 -15.1261 -8.45774 -7.89602 0 0 -198.356 PRESSURE: 1384500 -10765.7 -11.7487 -177.018 -11.7487 -11124.4 40.0932 -167.28 48.6322 -13928.6 GPRESSURE: 1384500 1035.03 -224.296 -60.7515 -252.602 965.265 -25.6099 -202.925 -24.2693 -1363.76 PRESSAVG: 1384500 664.403 -12.9264 28.7119 -12.9264 600.004 -10.5976 38.2373 -5.62038 -1320.55 GPRESSAVG: 1384500 658.113 -3.84311 34.1091 -25.4166 602.105 -24.3526 33.377 5.05644 -1316.85 ENERGY: 1384500 6549.0051 12238.6752 4943.9700 240.4972 -113474.2222 1209.2351 1.8102 0.0000 35020.5124 -53270.5169 306.8279 -88291.0294 -53088.0037 307.9737 -11939.5714 212.1769 454155.3975 -18.7151 -18.8759 SMD 1384600 -14.8174 -8.22045 -8.50703 0 -0 13.5589 PRESSURE: 1384600 -11211.6 87.1864 -168.341 87.1864 -11237.3 533.543 -167.093 531.024 -13145.6 GPRESSURE: 1384600 897.024 -2.0412 -175.6 -65.1135 1044.88 376.834 -184.362 326.91 -1023.25 PRESSAVG: 1384600 666.253 -52.6029 131.505 -52.6029 627.116 70.4606 137.201 72.879 -1317.88 GPRESSAVG: 1384600 671.484 -58.7825 114.549 -36.0964 625.418 75.1616 138.467 65.7932 -1309.83 ENERGY: 1384600 6388.1838 12290.3952 5013.0104 267.0965 -113351.4113 1082.8512 1.2818 0.0000 35035.7761 -53272.8163 306.9617 -88308.5924 -53092.7064 308.4260 -11864.8106 306.2178 454396.3787 -8.1709 -4.3086 SMD 1384700 -15.0946 -7.84748 -8.12906 0 0 -118.095 PRESSURE: 1384700 -11538.4 -171.305 -98.0266 -171.305 -11627.9 157.535 -95.0149 144.43 -12790.7 GPRESSURE: 1384700 628.403 -37.0684 -111.217 -11.902 808.649 73.0933 -202.872 -155.164 -694.967 PRESSAVG: 1384700 728.828 -65.3802 117.535 -65.3802 558.538 63.7491 119.906 57.3017 -1219.3 GPRESSAVG: 1384700 730.405 -61.8564 125.326 -67.4253 569.299 74.1289 119.164 56.8333 -1231.3 ENERGY: 1384700 6424.0001 12343.5306 4996.0953 228.4370 -113548.2628 1235.7168 1.6575 0.0000 35064.5137 -53254.3117 307.2135 -88318.8255 -53070.1220 308.6230 -11985.6891 247.3616 453682.7719 22.6882 22.8029 SMD 1384800 -15.6918 -7.7208 -7.73586 0 0 -255.036 PRESSURE: 1384800 -12025.4 -397.92 -368.051 -397.92 -12362.8 -157.695 -368.453 -172.938 -13763.4 GPRESSURE: 1384800 447.488 1.50321 -297.438 64.7635 504.853 -81.5627 -203.43 -126.275 -1378.62 PRESSAVG: 1384800 710.451 -29.4203 -21.4992 -29.4203 544.383 101.223 -18.9853 87.9152 -1287.66 GPRESSAVG: 1384800 712.012 -32.2127 -18.9224 -23.0391 540.134 92.6828 -10.957 89.2711 -1278.65 ENERGY: 1384800 6323.4777 12256.0002 4970.9154 236.3924 -113344.6924 949.3257 2.4862 0.0000 35257.4125 -53348.6823 308.9035 -88606.0948 -53160.1363 308.0909 -12717.1943 -142.0936 453828.1115 -10.9414 -8.8360 SMD 1384900 -15.9704 -7.94769 -7.63288 0 0 -291.158 PRESSURE: 1384900 -11486.1 -346.763 -226.843 -346.763 -11192.2 145.128 -221.831 128.773 -13157.9 GPRESSURE: 1384900 1073.36 -287.24 -87.4449 -111.716 1146.53 43.6076 -135.478 100.14 -902.688 PRESSAVG: 1384900 690.807 -98.8284 181.913 -98.8284 602.364 56.5857 182.348 39.3108 -1253.57 GPRESSAVG: 1384900 693.023 -91.8351 180.881 -110.236 597.516 61.0426 177.178 26.3735 -1250.7 ENERGY: 1384900 6317.2872 12301.9824 4988.8984 232.4814 -113772.6330 1327.4404 1.7788 0.0000 35185.5213 -53417.2430 308.2737 -88602.7643 -53236.1068 308.2092 -11945.3863 439.0679 453729.9103 13.2003 13.2803 SMD 1385000 -15.1692 -7.62106 -8.11103 0 0 -125.399 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1385000 -12192.3 52.9038 -36.4918 52.9038 -11429.2 103.3 -31.3633 95.6221 -13903.7 GPRESSURE: 1385000 424.799 43.1644 100.812 147.674 854.219 -31.8416 39.156 -118.398 -1543.15 PRESSAVG: 1385000 541.026 -66.1653 -21.0273 -66.1653 833.174 51.8454 -12.7 38.5302 -1350.69 GPRESSAVG: 1385000 542.315 -75.9493 -26.9473 -49.2418 825.54 53.185 -2.78494 40.644 -1350.72 TIMING: 1385000 CPU: 2886.43, 0.0228759/step Wall: 2886.43, 0.0228759/step, 37.3258 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1385000 6308.5172 12394.1249 4929.8703 240.0193 -113829.2329 1356.7937 2.2921 0.0000 35097.1383 -53500.4770 307.4993 -88597.6154 -53313.6326 308.4923 -12508.4106 -88.0427 454042.4898 7.8365 5.7129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1385000 WRITING COORDINATES TO DCD FILE AT STEP 1385000 WRITING COORDINATES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART VELOCITIES SMD 1385100 -15.1187 -7.91121 -7.59702 0 0 -304.311 PRESSURE: 1385100 -12419.9 34.2321 -29.2145 34.2321 -11835.1 -210.629 -28.353 -214.024 -13338.3 GPRESSURE: 1385100 474.353 55.5256 27.7858 136.191 655.711 -211.374 6.04646 -141.868 -1084.69 PRESSAVG: 1385100 634.414 -92.8388 77.5171 -92.8388 650.436 100.389 78.9677 95.7693 -1279.69 GPRESSAVG: 1385100 627.537 -87.4351 86.7839 -107.793 659.884 103.96 79.4124 94.8245 -1287.75 ENERGY: 1385100 6330.5375 12128.1654 4936.8849 229.1598 -113468.3720 1255.2844 4.2377 0.0000 35083.3564 -53500.7458 307.3785 -88584.1023 -53317.0750 307.8961 -12531.1048 15.1254 454826.6568 1.7216 -0.1093 SMD 1385200 -15.6694 -7.81099 -7.62944 0 0 -293.397 PRESSURE: 1385200 -11470.8 170.938 -89.6801 170.938 -11448.7 448.681 -79.5049 449.679 -13338.3 GPRESSURE: 1385200 1039.73 252.141 -18.1455 208.612 834.898 314.936 4.51214 238.057 -1335.64 PRESSAVG: 1385200 589.407 -136.988 103.524 -136.988 702.272 106.221 108.089 105.566 -1250.53 GPRESSAVG: 1385200 586.899 -143.079 104.58 -135.975 702.554 109.121 102.6 112.444 -1254.89 ENERGY: 1385200 6302.3695 12204.8975 4949.2688 226.8588 -113682.0781 1266.1457 3.9511 0.0000 35246.8350 -53481.7517 308.8108 -88728.5867 -53297.6697 307.6863 -12085.9379 179.6629 454280.1171 13.7155 11.5212 SMD 1385300 -15.9308 -7.68007 -7.70592 0 0 -267.173 PRESSURE: 1385300 -11450.3 66.6372 -44.9011 66.6372 -11596.7 77.1132 -26.0221 86.0312 -13095 GPRESSURE: 1385300 686.88 61.4156 131.15 97.7572 467.764 39.5479 159.037 240.222 -1225.28 PRESSAVG: 1385300 606.96 -91.9748 50.2275 -91.9748 585.687 53.4412 63.4157 56.8532 -1195.83 GPRESSAVG: 1385300 600.695 -86.5443 51.0487 -95.7257 593.028 45.2163 66.7342 59.9034 -1197.62 ENERGY: 1385300 6343.8200 12208.4397 4946.3448 253.2097 -113510.4153 1125.0204 4.0280 0.0000 35136.5887 -53492.9640 307.8449 -88629.5527 -53303.1355 307.7144 -12047.3277 -23.5465 454906.5203 -1.0613 -1.3004 SMD 1385400 -16.1969 -7.69708 -7.92499 0 0 -191.416 PRESSURE: 1385400 -11644.5 -326.509 125.006 -326.509 -11762.1 7.10213 136.847 7.28759 -13106.2 GPRESSURE: 1385400 673.701 -101.789 70.3842 -146.959 487.535 127.394 201.127 70.3531 -1153.85 PRESSAVG: 1385400 676.49 21.1752 59.3767 21.1752 574.586 111.004 77.1533 114.631 -1347.76 GPRESSAVG: 1385400 686.869 17.9891 55.074 17.9301 565.966 118.793 68.6027 107.408 -1335.77 ENERGY: 1385400 6305.6350 12148.6357 5001.9681 245.1699 -113553.5408 1260.2473 4.3039 0.0000 35163.9725 -53423.6084 308.0849 -88587.5809 -53235.6369 307.3011 -12170.9185 2.4625 454789.3311 -32.2269 -27.6461 SMD 1385500 -16.2403 -7.49608 -8.43695 0 0 -13.9129 PRESSURE: 1385500 -11601.2 -204.311 -327.774 -204.311 -11689.6 -311.185 -324.004 -312.437 -13201.5 GPRESSURE: 1385500 544.282 -187.801 -319.708 -163.562 848.947 -210.74 -183.383 -255.648 -1233.62 PRESSAVG: 1385500 633.419 -53.5001 70.2408 -53.5001 667.44 112.147 74.6235 112.728 -1265.6 GPRESSAVG: 1385500 630.317 -55.0287 67.7481 -47.2358 671.515 111.371 82.7766 113.573 -1262.74 ENERGY: 1385500 6391.6110 12300.0335 4996.9761 237.0139 -113637.7277 1203.9968 2.4362 0.0000 35221.7340 -53283.9262 308.5909 -88505.6602 -53101.6591 308.6596 -12164.1002 53.2016 454927.1774 11.7514 13.0298 SMD 1385600 -16.3732 -7.35574 -8.57666 0 -0 34.2745 PRESSURE: 1385600 -11533.6 -90.2294 -185.487 -90.2294 -12531 -242.771 -183.506 -242.307 -13647.1 GPRESSURE: 1385600 626.803 -223.921 -114.677 -122.166 -34.0996 -174.596 -130.005 -113.755 -1477.57 PRESSAVG: 1385600 678.701 -68.2715 82.1543 -68.2715 517.356 22.5926 86.7689 22.1152 -1278.35 GPRESSAVG: 1385600 675.892 -63.567 86.4143 -77.2788 518.81 14.3528 79.5703 26.2051 -1283.62 ENERGY: 1385600 6414.6296 12237.8349 5054.0942 249.2277 -113372.0350 1008.6340 1.3270 0.0000 35065.1170 -53341.1707 307.2187 -88406.2877 -53155.6983 308.2270 -12570.5580 -294.9558 454954.6079 -27.4323 -29.6400 SMD 1385700 -16.4948 -7.57322 -8.32282 0 0 -54.2553 PRESSURE: 1385700 -11514.9 182.658 -47.0803 182.658 -11610.9 -97.1365 -47.7316 -95.6165 -13141.1 GPRESSURE: 1385700 593.18 -41.0617 144.162 93.8694 746.225 -65.1175 20.46 -21.9641 -901.822 PRESSAVG: 1385700 642.662 -56.8687 52.4047 -56.8687 605.315 -43.0425 53.2207 -40.7172 -1197.68 GPRESSAVG: 1385700 650.457 -55.6334 53.9507 -59.9901 602.998 -37.5383 52.595 -38.4304 -1196.97 ENERGY: 1385700 6404.6288 12270.3819 4900.9426 258.0547 -113821.9092 1479.3179 0.7746 0.0000 35172.6477 -53335.1609 308.1609 -88507.8087 -53150.9428 308.1406 -12088.9778 145.8611 454553.1990 16.7669 18.8290 SMD 1385800 -15.9178 -7.97395 -8.53044 0 -0 17.5233 PRESSURE: 1385800 -11709.2 -254.482 433.274 -254.482 -11997.4 -203.501 423.946 -195.489 -13348 GPRESSURE: 1385800 385.167 -134.99 363.446 -20.1344 420.7 -195.626 291.249 -157.8 -1354.7 PRESSAVG: 1385800 620.95 -52.4901 173.095 -52.4901 622.986 59.4003 168.738 64.8859 -1210.48 GPRESSAVG: 1385800 615.449 -52.9899 174.72 -39.975 619.657 49.2162 158.287 65.1581 -1214.12 ENERGY: 1385800 6382.3529 12083.7457 4980.2184 249.8698 -113205.0227 1023.9426 1.9786 0.0000 35161.5814 -53321.3332 308.0639 -88482.9146 -53138.5938 308.1803 -12351.5358 -182.9435 456075.0106 11.1519 6.9970 SMD 1385900 -15.5603 -8.42495 -7.81708 0 0 -230.643 PRESSURE: 1385900 -11863.6 -81.6347 361.409 -81.6347 -12287.7 -211.598 362.21 -208.945 -13439.8 GPRESSURE: 1385900 282.908 54.1637 185.029 -75.1177 280.839 -246.306 171.989 -188.233 -1388.7 PRESSAVG: 1385900 606.623 -132.206 126.337 -132.206 633.567 -67.3834 120.096 -64.1562 -1174.59 GPRESSAVG: 1385900 611.194 -132.842 117.554 -133.134 634.671 -56.9303 124.992 -55.2841 -1179.98 ENERGY: 1385900 6419.0240 12246.9665 5013.6472 251.8614 -113305.3896 987.4148 2.9352 0.0000 35066.0817 -53317.4587 307.2272 -88383.5404 -53141.6461 307.7816 -12530.3895 -274.9854 455751.4893 21.8662 21.9603 SMD 1386000 -15.4625 -8.56659 -7.57694 0 0 -314.412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1386000 -11418 -341.653 73.6959 -341.653 -11772.7 -136.127 77.0703 -126.272 -13231.1 GPRESSURE: 1386000 758.994 -100.613 12.4522 -343.864 1011.67 -15.1985 54.2517 76.7479 -1063.35 PRESSAVG: 1386000 630.123 -115.795 68.3159 -115.795 605.939 -72.3589 72.8237 -65.1036 -1305.3 GPRESSAVG: 1386000 625.373 -120.75 63.6921 -114.641 614.858 -73.7512 81.3086 -72.0598 -1294.33 TIMING: 1386000 CPU: 2909.25, 0.0228199/step Wall: 2909.25, 0.0228199/step, 37.2281 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1386000 6443.2116 12195.4754 4937.0666 250.1425 -113870.4382 1507.9113 1.1884 0.0000 35175.6256 -53359.8169 308.1870 -88535.4425 -53174.0205 308.6575 -12140.5687 235.7708 453802.2617 -23.0792 -18.0326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1386000 WRITING COORDINATES TO DCD FILE AT STEP 1386000 WRITING COORDINATES TO RESTART FILE AT STEP 1386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1386000 FINISHED WRITING RESTART VELOCITIES SMD 1386100 -15.3828 -8.58858 -7.84179 0 0 -222.752 PRESSURE: 1386100 -11571.9 -265.297 102.109 -265.297 -12038.1 -364.766 113.187 -366.154 -13869.8 GPRESSURE: 1386100 601.489 -168.04 -35.5207 -19.7027 594.764 -360.802 154.039 -300.001 -1751.37 PRESSAVG: 1386100 711.718 -95.7026 134.329 -95.7026 697.427 -117.352 138.712 -115.342 -1368.76 GPRESSAVG: 1386100 711.286 -92.3931 136.49 -97.529 692.047 -121.78 137.675 -120.398 -1364.71 ENERGY: 1386100 6405.5261 12218.8592 5001.3203 237.2480 -113420.0494 1096.0395 1.4761 0.0000 34985.7479 -53473.8322 306.5234 -88459.5802 -53292.4567 308.2686 -12493.2539 -185.0380 455454.4846 13.4618 12.8754 SMD 1386200 -15.4032 -8.69905 -7.58366 0 0 -312.773 PRESSURE: 1386200 -12050.3 -225.424 25.1027 -225.424 -12559 41.7181 30.0278 32.3805 -14264.2 GPRESSURE: 1386200 396.674 3.98213 10.6901 -156.736 343.453 10.5476 9.66306 175.79 -2065.93 PRESSAVG: 1386200 730.254 -226.667 -19.1535 -226.667 684.409 48.1535 -9.61728 40.2291 -1384.74 GPRESSAVG: 1386200 744.203 -224.823 -5.04964 -229.201 677.701 57.4104 -14.7238 52.1084 -1393.24 ENERGY: 1386200 6470.6973 12166.1854 4954.6794 240.6383 -113827.6785 1257.5811 1.8043 0.0000 35246.9750 -53489.1177 308.8121 -88736.0927 -53308.5953 307.6780 -12957.8343 -441.9346 454307.8908 9.9758 9.5546 SMD 1386300 -15.6082 -8.62731 -7.90032 0 0 -203.114 PRESSURE: 1386300 -11300.4 -289.507 58.1833 -289.507 -11312.8 -150.223 56.3877 -149.11 -12735.6 GPRESSURE: 1386300 1023.77 -186.756 128.439 -85.8049 1087.11 -120.095 6.89909 -79.6762 -735.257 PRESSAVG: 1386300 716.854 -165.909 52.5711 -165.909 587.01 11.377 54.3413 8.22951 -1335.1 GPRESSAVG: 1386300 702.266 -164.817 43.3441 -171.244 581.749 5.49094 64.0218 -0.793788 -1330.21 ENERGY: 1386300 6368.3416 12406.7581 5074.2128 243.9172 -113522.4999 1208.0581 1.4602 0.0000 34694.0820 -53525.6700 303.9680 -88219.7520 -53344.2881 307.2463 -11782.9430 458.5436 454606.6947 -10.4113 -15.3995 SMD 1386400 -15.6324 -7.87405 -8.29073 0 0 -67.8375 PRESSURE: 1386400 -11719.8 -173.462 21.8705 -173.462 -11916 -352.332 18.5525 -346.318 -13287.6 GPRESSURE: 1386400 688.416 -97.2673 -11.6242 -97.5472 488.174 -145.326 78.7378 -276.436 -685.212 PRESSAVG: 1386400 550.7 -201.939 4.81241 -201.939 487.622 -30.5782 5.61473 -25.7567 -1116.67 GPRESSAVG: 1386400 554.534 -207.05 5.96453 -196.459 493.446 -15.4755 7.89579 -27.5802 -1119.5 ENERGY: 1386400 6360.9389 12275.1907 5073.5551 249.8540 -113850.3579 1240.1020 1.8814 0.0000 35114.6067 -53534.2291 307.6523 -88648.8358 -53343.6438 307.3940 -12307.8018 163.7929 453976.6717 -26.1166 -23.8407 SMD 1386500 -16.0838 -7.73725 -7.83948 0 0 -224.947 PRESSURE: 1386500 -12384.8 -247.225 -69.9012 -247.225 -11865.3 -52.9742 -64.6585 -50.0057 -13736.7 GPRESSURE: 1386500 124.455 -105.773 93.3997 -278.595 283.088 -111.799 -118.06 109.749 -1368.81 PRESSAVG: 1386500 719.281 -176.652 1.28998 -176.652 645.324 20.7471 2.39375 24.2465 -1281.81 GPRESSAVG: 1386500 722.464 -171.666 3.49391 -175.047 644.492 2.81882 -4.17736 21.4717 -1281.82 ENERGY: 1386500 6396.1086 12290.3623 4995.8999 244.2877 -113879.4498 1143.9925 1.9469 0.0000 35288.1400 -53518.7117 309.1727 -88806.8518 -53330.6127 308.3548 -12662.2542 -320.4217 454576.7937 27.5990 28.3773 SMD 1386600 -15.5156 -7.53263 -8.04924 0 0 -152.424 PRESSURE: 1386600 -12108.2 -110.83 56.6408 -110.83 -10857.7 345.439 61.5753 341.945 -13603.8 GPRESSURE: 1386600 264.207 -63.4107 46.2127 -109.972 928.051 187.331 284.611 199.526 -1414.82 PRESSAVG: 1386600 735.866 -132.483 57.0582 -132.483 684.619 46.7601 61.6027 45.291 -1340.96 GPRESSAVG: 1386600 728.318 -131.382 53.6646 -127.533 686.402 51.7281 61.5365 55.2285 -1339.95 ENERGY: 1386600 6316.9033 12252.6893 5020.4308 250.6433 -113881.5719 1243.0194 1.0813 0.0000 35192.0054 -53604.7991 308.3305 -88796.8045 -53417.9121 308.2356 -12189.8885 -74.1870 454417.1886 26.5087 24.9240 SMD 1386700 -15.4496 -7.93555 -8.7112 0 -0 77.1901 PRESSURE: 1386700 -11652.5 194.251 -220.232 194.251 -11657.5 205.709 -216.586 204.783 -13423.1 GPRESSURE: 1386700 491.9 7.36966 1.80704 82.3085 469.642 274.801 55.1763 221.565 -1201.37 PRESSAVG: 1386700 572.163 -49.0748 120.545 -49.0748 653.264 17.9874 125.892 13.2101 -1336.86 GPRESSAVG: 1386700 580.575 -54.4952 120.731 -55.7588 658.752 18.018 129.47 13.4279 -1341.13 ENERGY: 1386700 6337.5102 12208.6630 4989.1560 251.8461 -113371.9357 1226.6736 1.0957 0.0000 34752.2870 -53604.7041 304.4779 -88356.9911 -53419.9070 307.0061 -12244.3770 -79.9418 455440.1737 -37.1454 -33.9331 SMD 1386800 -15.4539 -8.61144 -8.50294 0 -0 4.49461 PRESSURE: 1386800 -12024.6 -127.491 191.44 -127.491 -11727.4 -176.96 189.2 -181.677 -12726.1 GPRESSURE: 1386800 586.87 195.569 120.211 -106.546 766.633 -74.4289 27.6985 -112.673 -512.711 PRESSAVG: 1386800 614.125 -21.7806 79.7916 -21.7806 610.211 -7.03515 79.4481 -8.82734 -1306.62 GPRESSAVG: 1386800 611.42 -5.25057 76.8599 -37.8019 610.514 -12.2089 75.2935 -13.4469 -1294.12 ENERGY: 1386800 6328.4980 12228.2202 4960.5845 262.6841 -113770.7891 1339.8870 0.5039 0.0000 35046.2770 -53604.1344 307.0537 -88650.4114 -53421.6370 306.9867 -12159.3785 280.2639 454214.6765 -27.4264 -24.0633 SMD 1386900 -15.7332 -7.95468 -8.24413 0 0 -85.7613 PRESSURE: 1386900 -11985.1 -169.428 221.4 -169.428 -12253.8 80.8046 228.808 77.6938 -13801.7 GPRESSURE: 1386900 335.536 -201.562 125.887 -59.7691 176.096 137.783 186.063 132.329 -1752.44 PRESSAVG: 1386900 589.557 -33.75 96.9521 -33.75 657.529 43.2408 98.5474 39.0253 -1258.89 GPRESSAVG: 1386900 583.864 -45.8898 101.635 -5.08459 660.54 53.321 94.7427 38.431 -1272.55 ENERGY: 1386900 6291.3565 12358.9711 4994.3943 252.4995 -113536.1815 990.9923 0.9477 0.0000 35129.9923 -53517.0277 307.7871 -88647.0200 -53321.2519 308.0058 -12680.1803 -413.6035 455526.8674 -3.9333 -9.3835 SMD 1387000 -15.9162 -7.97516 -7.83723 0 0 -227.464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1387000 -11882.8 -105.31 -51.8772 -105.31 -11772.7 277.732 -31.4217 278.17 -14229.6 GPRESSURE: 1387000 367.128 -101.024 -178.715 -135.489 622.331 399.284 247.138 384.451 -1623.17 PRESSAVG: 1387000 654.864 -75.581 86.634 -75.581 599.979 15.5185 101.419 10.5174 -1218.59 GPRESSAVG: 1387000 656.626 -74.5853 77.1684 -85.1834 592.745 5.32236 119.629 13.9572 -1218.29 TIMING: 1387000 CPU: 2932.09, 0.0228431/step Wall: 2932.09, 0.0228431/step, 37.2597 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1387000 6439.2638 12233.8374 5048.4331 262.1239 -113812.8277 1380.0601 1.7149 0.0000 34887.2657 -53560.1289 305.6605 -88447.3945 -53380.3284 308.2452 -12628.3618 -211.2365 455071.8237 12.0832 10.3609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1387000 WRITING COORDINATES TO DCD FILE AT STEP 1387000 WRITING COORDINATES TO RESTART FILE AT STEP 1387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1387000 FINISHED WRITING RESTART VELOCITIES SMD 1387100 -15.5384 -8.25925 -8.50604 0 -0 4.53122 PRESSURE: 1387100 -11882.8 -141.088 -153.975 -141.088 -11238 248.106 -154.485 258.728 -13041.1 GPRESSURE: 1387100 631.528 -106.912 -102.632 -134.267 936.57 287.329 -153.979 298.45 -1007.42 PRESSAVG: 1387100 594.375 -85.6534 202.166 -85.6534 742.867 35.3236 211.361 41.1207 -1362.65 GPRESSAVG: 1387100 600.071 -91.8575 205.73 -89.152 744.541 36.7788 196.398 35.8289 -1365.49 ENERGY: 1387100 6301.0897 12278.6277 5053.6740 249.8766 -113468.4135 1106.0312 1.9398 0.0000 34945.7089 -53531.4656 306.1726 -88477.1745 -53341.6924 307.1643 -12053.9708 186.8943 454708.3896 -8.4699 -6.9578 SMD 1387200 -15.1004 -8.09604 -7.99357 0 0 -173.846 PRESSURE: 1387200 -11910.7 82.9249 154.645 82.9249 -11809.5 -111.79 147.968 -110.933 -14393.8 GPRESSURE: 1387200 343.793 112.154 53.6098 -112.385 538.176 -50.5576 80.3916 48.5884 -1823.42 PRESSAVG: 1387200 659.557 -64.2007 -9.89266 -64.2007 705.805 71.824 -15.8392 78.807 -1328.54 GPRESSAVG: 1387200 660.243 -62.5474 -1.0439 -58.6842 709.526 78.8341 -12.0602 76.7273 -1323.85 ENERGY: 1387200 6453.8887 12245.6874 5049.6444 233.2129 -113689.5049 1131.5404 2.5459 0.0000 34994.3166 -53578.6688 306.5984 -88572.9854 -53397.4969 307.6869 -12704.6587 -313.8181 454810.4098 12.2744 15.3052 LDB: ============= START OF LOAD BALANCING ============== 2944.33 LDB: ============== END OF LOAD BALANCING =============== 2944.33 SMD 1387300 -15.1408 -7.85283 -7.54746 0 0 -329.172 PRESSURE: 1387300 -12026.5 -4.99083 -281.809 -4.99083 -11486.9 -57.2456 -279.902 -66.4522 -13920.3 GPRESSURE: 1387300 511.647 -33.031 -147.863 -26.6043 792.286 21.6183 -246.165 -20.9345 -1450.2 PRESSAVG: 1387300 663.069 -127.906 -28.2284 -127.906 735.136 -2.42016 -31.448 -6.07729 -1298.18 GPRESSAVG: 1387300 656.277 -127.356 -36.727 -129.897 720.905 -8.4129 -33.9715 -3.16286 -1287.35 ENERGY: 1387300 6430.1112 12227.8295 4971.0769 229.3749 -113468.2069 1029.0275 1.7041 0.0000 35024.4675 -53554.6153 306.8626 -88579.0828 -53365.2987 307.5412 -12477.9214 -48.7573 454386.9807 33.3416 29.9447 LDB: ============= START OF LOAD BALANCING ============== 2946.63 LDB: TIME 2946.63 LOAD: AVG 1.50912 MAX 1.53985 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22923 LDB: TIME 2946.63 LOAD: AVG 1.50912 MAX 1.53985 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22923 LDB: ============== END OF LOAD BALANCING =============== 2946.63 SMD 1387400 -15.3075 -8.2461 -7.69379 0 0 -278.683 PRESSURE: 1387400 -11943.6 -71.6373 -232.904 -71.6373 -11258.1 161.561 -233.11 148.693 -13936.8 GPRESSURE: 1387400 504.461 -174.589 -2.62526 -176.087 693.856 8.86963 61.1216 -47.0835 -1698.37 PRESSAVG: 1387400 570.395 -35.9777 7.46853 -35.9777 688.785 -5.40287 10.3929 -15.6272 -1250.07 GPRESSAVG: 1387400 580.393 -37.6901 16.7543 -28.5606 694.008 -16.5433 3.81794 -12.8143 -1258.09 ENERGY: 1387400 6385.4411 12142.3754 5031.2779 242.9619 -113493.9518 1013.4889 1.6794 0.0000 35137.0812 -53539.6459 307.8493 -88676.7271 -53354.4041 307.7586 -12379.5041 -166.6831 454352.0637 3.0362 5.4382 SMD 1387500 -15.0518 -8.59453 -8.60036 0 -0 35.9075 PRESSURE: 1387500 -11558.1 -89.5662 -28.855 -89.5662 -11093.3 60.7083 -39.59 47.1821 -13509.3 GPRESSURE: 1387500 689.919 -268.571 198.329 -130.422 779.274 -17.512 -81.2553 -205.461 -1324.19 PRESSAVG: 1387500 516.33 -153.524 -17.6962 -153.524 783.957 131.018 -23.0993 117.017 -1268.87 GPRESSAVG: 1387500 507.557 -146.994 -31.5443 -153.766 789.005 135.047 -15.1202 112.631 -1274.35 ENERGY: 1387500 6346.7378 12231.7737 5038.3332 255.7203 -113528.2719 1048.7401 1.3982 0.0000 35043.1274 -53562.4413 307.0261 -88605.5687 -53377.7629 307.1108 -12053.5416 48.3341 454222.2455 10.4737 7.4057 SMD 1387600 -15.0131 -8.41426 -8.26344 0 0 -81.4837 PRESSURE: 1387600 -12160.2 116.825 125.369 116.825 -10711.9 -11.5312 123.052 -17.6019 -13755.1 GPRESSURE: 1387600 534.709 204.944 81.3418 98.2235 1163.77 -90.6924 -49.037 -81.4738 -1149.58 PRESSAVG: 1387600 649.025 -10.448 -30.1085 -10.448 709.864 -22.884 -36.0034 -31.8491 -1374.44 GPRESSAVG: 1387600 657.836 -16.2793 -25.0919 -25.8733 707.258 -18.917 -34.8287 -24.2462 -1372.47 ENERGY: 1387600 6371.8878 12177.1974 5031.3459 267.3439 -113567.2041 1199.9473 0.9968 0.0000 35036.7936 -53481.6914 306.9706 -88518.4850 -53295.2122 307.6930 -12209.0944 182.9651 453595.6002 -5.1851 -2.4592 SMD 1387700 -15.3413 -8.00379 -8.0954 0 0 -140.21 PRESSURE: 1387700 -11609 -184.606 -95.3614 -184.606 -11705.9 160.865 -104.033 168.828 -14279.8 GPRESSURE: 1387700 671.843 -60.4959 8.69301 -89.9086 366.527 185.101 -77.3449 109.069 -1672.75 PRESSAVG: 1387700 597.629 -71.6188 -44.7198 -71.6188 865.56 46.3698 -52.2556 47.072 -1463.24 GPRESSAVG: 1387700 593.914 -74.7015 -48.7555 -61.3599 862.189 49.158 -58.7815 52.1269 -1458.99 ENERGY: 1387700 6418.1635 12210.3137 5011.8856 248.7659 -113469.9296 1095.5675 1.1469 0.0000 34984.3897 -53499.6967 306.5115 -88484.0864 -53313.6011 307.8521 -12531.5568 -211.4586 454626.0787 -0.0170 -0.9632 SMD 1387800 -15.8092 -8.20004 -7.79421 0 0 -245.189 PRESSURE: 1387800 -11163.8 342.704 73.0366 342.704 -11282.9 -122.491 75.6574 -118.385 -13604.5 GPRESSURE: 1387800 985.711 248.021 121.397 236.09 878.004 -224.534 126.329 -300.7 -1337.53 PRESSAVG: 1387800 690.658 33.0504 -63.746 33.0504 648.968 83.8224 -67.9787 88.0199 -1473.43 GPRESSAVG: 1387800 685.75 34.1868 -53.9299 32.0751 645.986 84.6896 -72.1176 74.8654 -1468.44 ENERGY: 1387800 6390.3203 12266.1866 5045.9804 259.0933 -113598.9364 1094.0454 0.3715 0.0000 34997.4168 -53545.5221 306.6256 -88542.9389 -53359.2119 307.7666 -12017.0552 175.3940 453110.0276 -44.6027 -45.5689 SMD 1387900 -15.3856 -8.12639 -8.0244 0 0 -165.57 PRESSURE: 1387900 -12250.2 -30.6275 -132.779 -30.6275 -11657.5 253.566 -138.026 256.408 -14035.6 GPRESSURE: 1387900 345.127 60.5411 46.6823 145.061 597.6 -4.17777 -196.457 -146.44 -1586.56 PRESSAVG: 1387900 711.612 7.24086 -26.3658 7.24086 826.618 -106.341 -28.7698 -101.878 -1475.24 GPRESSAVG: 1387900 717.947 12.4342 -26.3293 2.14523 834.936 -117.512 -30.4711 -94.192 -1484.55 ENERGY: 1387900 6376.3166 12314.1576 4961.3982 238.1216 -113656.3693 995.1745 0.6159 0.0000 35122.5067 -53648.0780 307.7216 -88770.5848 -53459.4315 308.2222 -12647.7641 -214.6111 452851.5199 20.9980 22.7768 SMD 1388000 -15.4792 -7.93791 -7.76464 0 0 -256.155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1388000 -11937.4 -353.761 -129.957 -353.761 -11336.9 143.057 -133.318 142.811 -13684.9 GPRESSURE: 1388000 477.107 -196.938 -7.85198 20.7514 857.658 108.612 -105.646 -229.415 -1135.32 PRESSAVG: 1388000 604.15 25.0304 -4.88834 25.0304 741.685 -57.9999 -9.21581 -57.9937 -1381.8 GPRESSAVG: 1388000 598.996 22.8689 -7.9455 31.102 744.643 -45.9269 -8.33597 -59.0834 -1374.39 TIMING: 1388000 CPU: 2955.05, 0.0229599/step Wall: 2955.05, 0.0229599/step, 37.4438 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1388000 6460.0645 12191.4203 5044.7805 263.9781 -113825.5420 1158.0979 1.4726 0.0000 35143.2595 -53562.4686 307.9034 -88705.7281 -53376.6983 308.0886 -12319.7129 66.4824 452869.9074 -11.9888 -10.2494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1388000 WRITING COORDINATES TO DCD FILE AT STEP 1388000 WRITING COORDINATES TO RESTART FILE AT STEP 1388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1388000 FINISHED WRITING RESTART VELOCITIES SMD 1388100 -15.7896 -7.94447 -8.03746 0 0 -161.727 PRESSURE: 1388100 -11577.5 -181.882 176.76 -181.882 -11708.4 282.657 177.135 284.259 -13997.6 GPRESSURE: 1388100 683.321 -196.25 169.368 -308.227 573.504 374.102 75.6901 114.847 -1483.35 PRESSAVG: 1388100 628.333 -124.632 -37.7648 -124.632 781.421 104.308 -36.4139 104.998 -1369.88 GPRESSAVG: 1388100 627.525 -125.926 -41.1261 -131.542 772.288 99.95 -27.107 99.5983 -1367.85 ENERGY: 1388100 6421.5515 12266.1888 5027.7357 277.6190 -114022.3660 1378.4882 1.6624 0.0000 35172.0704 -53477.0500 308.1558 -88649.1204 -53285.6849 309.2063 -12427.8581 -75.5085 452992.8099 13.2919 10.6547 SMD 1388200 -15.9007 -8.21727 -8.56845 0 -0 22.3903 PRESSURE: 1388200 -12235.3 -116.285 114.956 -116.285 -11569.8 305.195 111.159 303.599 -13826.2 GPRESSURE: 1388200 540.944 -55.5193 39.5615 -165.162 702.738 140.248 4.36799 144.719 -1455.29 PRESSAVG: 1388200 743.995 -159.606 128.247 -159.606 643.148 -15.7022 124.89 -12.159 -1380.55 GPRESSAVG: 1388200 746.496 -165.527 137.24 -163.204 640.771 -21.5749 117.267 -12.5967 -1380.96 ENERGY: 1388200 6349.5785 12147.7909 5044.0134 248.1420 -113613.0037 1274.9468 2.3831 0.0000 35101.0485 -53445.1006 307.5336 -88546.1491 -53265.8376 308.0957 -12543.7687 -70.5355 454712.6292 2.1971 2.1031 SMD 1388300 -16.0854 -8.32146 -8.37501 0 0 -45.1588 PRESSURE: 1388300 -11773.4 -51.8581 145.787 -51.8581 -11272.9 -109.845 145.938 -112.177 -13763.3 GPRESSURE: 1388300 505.972 63.4036 -25.0031 40.7897 847.186 -194.594 50.9826 -308.117 -1416.26 PRESSAVG: 1388300 684.034 -111.5 -46.4156 -111.5 711.397 -10.2153 -45.9867 -10.961 -1392.97 GPRESSAVG: 1388300 686.006 -105.303 -57.129 -110.428 715.484 -8.00061 -39.966 -9.68398 -1397.27 ENERGY: 1388300 6395.3052 12179.0279 4990.1699 256.4196 -113358.1069 1036.9523 1.8083 0.0000 35151.5424 -53346.8812 307.9760 -88498.4236 -53155.8395 307.4035 -12269.8745 -21.0342 455061.1793 0.8197 1.4054 SMD 1388400 -15.4404 -8.6371 -7.8756 0 0 -218.996 PRESSURE: 1388400 -11380.9 -308.526 86.3824 -308.526 -11428.1 -196.113 93.3292 -211.123 -13861.1 GPRESSURE: 1388400 902.261 -216.282 4.81985 -249.892 705.614 -198.831 -19.8269 -329.349 -1266.99 PRESSAVG: 1388400 697.21 -124.546 -69.2149 -124.546 615.643 -64.6542 -68.5368 -74.0891 -1385.8 GPRESSAVG: 1388400 694.101 -120.384 -68.3657 -116.974 612.503 -63.1501 -60.8345 -74.7138 -1382.57 ENERGY: 1388400 6444.9010 12275.7340 5030.6936 266.1418 -113687.1333 1177.5775 2.3104 0.0000 35136.1849 -53353.5901 307.8414 -88489.7750 -53172.9047 307.3069 -12223.3358 113.6269 454085.1878 -24.3166 -25.3225 SMD 1388500 -15.4815 -8.41105 -7.28638 0 0 -424.038 PRESSURE: 1388500 -11178.8 -49.6047 -71.0467 -49.6047 -11743.1 -211.745 -64.271 -227.275 -13634.8 GPRESSURE: 1388500 590.827 -146.195 -61.8867 -117.386 425.75 -300.321 1.71594 -9.35582 -1202.37 PRESSAVG: 1388500 737.888 -156.655 -30.3921 -156.655 566.462 -73.8668 -22.5641 -90.7124 -1318.4 GPRESSAVG: 1388500 735.442 -154.868 -17.0195 -158.626 575.5 -72.9683 -31.5783 -87.3531 -1314.45 ENERGY: 1388500 6363.8257 12332.4110 4982.2301 249.1751 -113484.3063 1088.0910 0.8319 0.0000 35054.0455 -53413.6959 307.1217 -88467.7414 -53228.7172 308.3841 -12185.5785 -61.9319 454678.7187 -4.6835 -1.1681 SMD 1388600 -15.7399 -8.36448 -7.46152 0 0 -363.543 PRESSURE: 1388600 -11615.5 66.3403 -355.332 66.3403 -12339.6 78.6432 -347.145 59.6843 -13266 GPRESSURE: 1388600 414.017 -15.8596 -340.448 35.4829 116.698 19.0124 -310.653 99.2823 -1287.77 PRESSAVG: 1388600 765.598 -96.9651 -6.27728 -96.9651 549.92 -19.7823 -0.936431 -38.378 -1307.88 GPRESSAVG: 1388600 772.291 -101.592 -6.04263 -99.5914 555.389 -20.8774 -9.67937 -40.9662 -1317.43 ENERGY: 1388600 6363.6658 12206.7348 5084.9633 254.7693 -113535.2206 1094.5881 1.7354 0.0000 35140.0150 -53388.7489 307.8750 -88528.7639 -53204.0431 307.4884 -12407.0426 -252.3529 454937.0103 2.5454 3.4160 SMD 1388700 -15.7308 -8.30394 -7.89837 0 0 -212.13 PRESSURE: 1388700 -11754.5 -343.448 -26.5237 -343.448 -11471.1 -271.244 -17.6304 -283.304 -13059.2 GPRESSURE: 1388700 649.035 -315.821 -23.3159 -257.983 809.308 -116.723 52.2375 -39.2239 -1169.44 PRESSAVG: 1388700 689.431 -96.3817 -57.2727 -96.3817 617.398 -110.463 -48.39 -125.262 -1330.68 GPRESSAVG: 1388700 696.347 -97.7619 -62.6217 -92.7678 611.474 -109.659 -32.087 -129.468 -1335.35 ENERGY: 1388700 6377.9165 12276.8452 5055.7607 245.6130 -113677.0792 1337.3508 1.3041 0.0000 35158.5299 -53223.7590 308.0372 -88382.2889 -53037.7491 308.3457 -12094.9241 96.3019 454546.7144 -7.9487 -9.1750 SMD 1388800 -15.985 -8.17431 -8.61876 0 -0 37.7831 PRESSURE: 1388800 -11554.2 -118.507 150.963 -118.507 -11671.5 -245.044 155.137 -255.878 -12940.2 GPRESSURE: 1388800 766.039 -133.013 13.0563 -201.161 912.805 -189.705 36.5126 -98.9812 -853.341 PRESSAVG: 1388800 635.13 -82.3963 -91.3168 -82.3963 624.556 -39.409 -81.3525 -51.7877 -1323.85 GPRESSAVG: 1388800 624.507 -87.2545 -88.1578 -80.1624 633.39 -35.5652 -77.038 -49.1781 -1319.73 ENERGY: 1388800 6427.8105 12319.4295 4980.1626 244.9990 -113579.5357 1248.0038 1.7715 0.0000 35180.0217 -53177.3372 308.2255 -88357.3590 -52993.4562 308.7589 -12055.2948 275.1681 453626.5330 -21.3886 -20.6123 SMD 1388900 -16.0217 -7.97395 -8.61752 0 -0 37.0041 PRESSURE: 1388900 -11565.7 82.2637 -130.447 82.2637 -11925.8 -135.961 -124.202 -142.709 -12956 GPRESSURE: 1388900 756.173 126.483 66.0993 167.092 756.314 -68.0648 -82.5132 -60.8859 -876.284 PRESSAVG: 1388900 617.131 -39.3501 -33.3745 -39.3501 594.414 -30.5417 -30.2159 -38.4677 -1258.13 GPRESSAVG: 1388900 620.919 -42.6515 -37.6068 -34.2854 586.431 -32.3023 -41.6199 -38.0628 -1256.76 ENERGY: 1388900 6399.8561 12349.5480 4974.3620 258.4161 -113597.9418 1138.9569 1.5038 0.0000 35225.3756 -53249.9234 308.6228 -88475.2990 -53064.5139 309.0388 -12149.1698 212.0678 454170.8009 -15.5289 -16.4703 SMD 1389000 -16.3444 -7.96076 -8.35727 0 0 -53.7537 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1389000 -11429.4 -284.706 195.882 -284.706 -12370.1 93.1368 202.352 91.0201 -13720.2 GPRESSURE: 1389000 698.314 -390.331 107.82 -106.785 365.235 1.60164 170.777 -9.32032 -1524.89 PRESSAVG: 1389000 752.595 -144.366 85.6718 -144.366 501.399 28.4888 91.1315 23.0025 -1227.34 GPRESSAVG: 1389000 745.971 -143.252 82.0492 -145.842 501.096 31.2204 87.4646 23.376 -1229.35 TIMING: 1389000 CPU: 2977.87, 0.0228158/step Wall: 2977.87, 0.0228158/step, 37.2025 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1389000 6371.3319 12342.8076 5059.8786 233.9101 -113643.7913 1243.4159 1.0628 0.0000 35213.1713 -53178.2131 308.5159 -88391.3844 -52993.1147 309.4253 -12506.5416 -153.7797 455202.4325 8.8863 5.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1389000 WRITING COORDINATES TO DCD FILE AT STEP 1389000 WRITING COORDINATES TO RESTART FILE AT STEP 1389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1389000 FINISHED WRITING RESTART VELOCITIES SMD 1389100 -16.5792 -7.59817 -8.33523 0 0 -61.7579 PRESSURE: 1389100 -11433.7 -6.36295 89.8204 -6.36295 -12034.9 -41.3806 102.885 -45.9178 -13329.9 GPRESSURE: 1389100 758.535 100.749 49.4135 100.726 693.76 10.2393 -22.4348 160.357 -1091.21 PRESSAVG: 1389100 749.157 -58.8731 -68.7654 -58.8731 538.686 101.34 -57.7638 96.096 -1224.86 GPRESSAVG: 1389100 753.761 -58.728 -58.3419 -69.2681 528.742 101.402 -65.6881 99.3972 -1216.98 ENERGY: 1389100 6473.7623 12425.0023 5075.0526 241.8837 -114142.7906 1494.0278 1.1115 0.0000 35149.8260 -53282.1245 307.9609 -88431.9504 -53095.7990 309.1858 -12266.2041 120.3605 454676.3417 20.9954 21.8396 SMD 1389200 -16.2285 -7.85416 -8.33069 0 0 -63.6796 PRESSURE: 1389200 -11137 -336.213 254.679 -336.213 -11907 544.274 251.455 541.883 -13121.1 GPRESSURE: 1389200 1024.07 -91.8563 82.0949 -186.9 728.967 312.249 198.64 239.939 -1039.36 PRESSAVG: 1389200 780.497 -44.9616 100.911 -44.9616 497.368 62.6051 108.036 58.3892 -1387.71 GPRESSAVG: 1389200 782.529 -47.6522 91.1303 -33.1645 503.574 60.4613 126.775 49.445 -1395.1 ENERGY: 1389200 6368.7354 12199.6097 5050.3688 258.0302 -113830.1245 1316.6381 1.9547 0.0000 35283.2303 -53351.5573 309.1297 -88634.7876 -53164.6286 309.0677 -12055.0484 237.8943 453959.0478 -36.6162 -36.3329 SMD 1389300 -15.7311 -7.78524 -8.06774 0 0 -155.375 PRESSURE: 1389300 -10993.8 -0.344756 -176.972 -0.344756 -11839.1 137.184 -169.559 128.784 -12981.4 GPRESSURE: 1389300 880.252 -3.22045 -121.425 -130.619 683.305 147.076 -109.756 -47.7521 -967.175 PRESSAVG: 1389300 838.126 -54.8207 26.2472 -54.8207 588.888 153.495 28.4671 150.396 -1382.53 GPRESSAVG: 1389300 831.746 -50.2529 22.0979 -63.9267 580.349 144.818 22.4672 159.095 -1375.5 ENERGY: 1389300 6344.6404 12252.9059 4986.2978 261.9488 -113632.8410 1307.3713 2.8409 0.0000 35156.2508 -53320.5851 308.0172 -88476.8359 -53132.0930 308.8144 -11938.1024 198.7939 453875.8667 14.8294 12.1984 SMD 1389400 -15.363 -7.84807 -7.79461 0 0 -250.608 PRESSURE: 1389400 -11388.7 20.3691 383.835 20.3691 -11727.1 -362.479 393.749 -368.203 -12993.9 GPRESSURE: 1389400 572.454 -95.4338 274.754 64.0918 443.024 -345.946 216.847 35.7606 -1109.29 PRESSAVG: 1389400 856.411 -36.9412 64.1151 -36.9412 496.326 -30.3305 71.0362 -37.8502 -1384.71 GPRESSAVG: 1389400 863.103 -40.5179 68.2163 -48.3165 500.818 -17.4376 77.3332 -51.1567 -1393.02 ENERGY: 1389400 6392.9594 12236.9580 5027.9158 258.8789 -113342.6034 993.6486 2.0742 0.0000 35050.6516 -53379.5169 307.0920 -88430.1685 -53196.2732 308.1734 -12036.5608 -31.2696 455669.6990 -10.6566 -9.6989 SMD 1389500 -15.3925 -7.95949 -7.34478 0 0 -407.224 PRESSURE: 1389500 -11559.6 114.963 5.56565 114.963 -12212.7 -208.169 24.6512 -213.804 -13808.4 GPRESSURE: 1389500 477.001 -65.6743 98.1667 -49.7254 92.4748 -259.131 197.868 -24.5198 -1654.48 PRESSAVG: 1389500 771.974 -26.5882 85.4311 -26.5882 548.717 -39.5166 100.588 -45.4962 -1313.92 GPRESSAVG: 1389500 766.918 -18.6555 90.8508 -15.6244 548.94 -43.7028 93.6929 -25.0816 -1313.18 ENERGY: 1389500 6350.6241 12204.8833 4984.6072 242.9177 -113529.4473 1042.9096 2.9336 0.0000 35277.3260 -53423.2457 309.0780 -88700.5717 -53236.5289 308.1314 -12526.8985 -361.6672 455458.2805 2.2570 0.8933 SMD 1389600 -15.7392 -8.12487 -7.75169 0 0 -266.213 PRESSURE: 1389600 -11469.2 -71.6086 -83.4095 -71.6086 -11717.1 303.734 -66.7922 289.43 -13420.7 GPRESSURE: 1389600 600.363 -167.251 142.916 -121.115 553.038 216.278 101.101 299.686 -1109.8 PRESSAVG: 1389600 772.238 -147.865 14.5325 -147.865 643.973 49.7919 33.6608 37.1419 -1368.57 GPRESSAVG: 1389600 776.682 -148.29 15.3252 -142.411 646.877 41.4183 34.5298 34.9296 -1366.54 ENERGY: 1389600 6339.0285 12320.7129 4982.0573 232.3647 -113624.9732 1091.6535 2.1862 0.0000 35223.5458 -53433.4243 308.6068 -88656.9701 -53237.5850 308.5590 -12202.3218 14.5352 455418.7689 15.8789 19.0048 SMD 1389700 -15.7413 -7.96157 -7.77512 0 0 -258.419 PRESSURE: 1389700 -11281.7 276.89 152.793 276.89 -11490.9 469.415 168.733 461.027 -13266.1 GPRESSURE: 1389700 1143.01 211.765 405.968 271.619 966.327 373.817 224.143 323.732 -939.164 PRESSAVG: 1389700 671.774 -56.9913 -4.42527 -56.9913 567.032 70.5546 13.0302 62.6693 -1351.2 GPRESSAVG: 1389700 672.275 -64.7212 -8.46604 -67.381 567.427 75.4389 19.6625 55.2899 -1349.12 ENERGY: 1389700 6277.5255 12132.9716 4988.8155 228.8312 -113963.9878 1490.0588 0.9527 0.0000 35336.2329 -53508.5995 309.5941 -88844.8324 -53320.1094 308.1466 -12012.9021 390.0573 453980.9799 -37.4645 -36.4736 SMD 1389800 -15.096 -7.82219 -8.17623 0 0 -119.425 PRESSURE: 1389800 -11477.6 -66.31 -14.7495 -66.31 -11632 127.215 -1.56762 122.477 -13908.5 GPRESSURE: 1389800 749.047 12.1639 60.8713 -11.8977 812.24 69.4488 44.2048 219.936 -1553.13 PRESSAVG: 1389800 728.747 -68.0761 116.708 -68.0761 607.685 -26.5442 136.17 -31.7592 -1331.06 GPRESSAVG: 1389800 722.502 -59.8799 132.519 -62.2997 606.413 -25.745 129.355 -27.1663 -1328.9 ENERGY: 1389800 6403.2877 12318.8335 5013.5771 252.8137 -113730.9606 1134.2365 0.9038 0.0000 35090.0764 -53517.2320 307.4374 -88607.3084 -53332.1188 308.2241 -12339.3626 2.7176 453695.8042 1.7900 0.0066 SMD 1389900 -14.891 -7.65367 -8.40287 0 0 -41.0395 PRESSURE: 1389900 -11173.6 -587.397 -541.35 -587.397 -11497.2 155.531 -531.214 148.167 -13272.7 GPRESSURE: 1389900 827.019 -289.38 -419.379 -275.054 977.634 61.2302 -175.225 252.048 -1381.69 PRESSAVG: 1389900 766.842 -34.5577 23.8474 -34.5577 620.83 66.7286 37.6907 62.0046 -1406.26 GPRESSAVG: 1389900 765.921 -23.0417 10.4889 -43.9202 624.74 67.0499 38.7525 65.8235 -1405.62 ENERGY: 1389900 6395.1236 12129.0655 5008.3052 244.4375 -113425.9050 1228.0662 0.8053 0.0000 34971.1663 -53448.9354 306.3956 -88420.1017 -53259.2574 307.8345 -11981.1393 140.9862 454191.4310 -6.1964 -4.9852 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1390000 -14.9309 -7.56455 -8.11271 0 0 -142.187 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1390000 -11333.6 182.573 -166.714 182.573 -11293.9 1.3565 -158.023 -8.16443 -13441 GPRESSURE: 1390000 793.687 160.074 -56.8382 196.336 1054.8 6.6294 -95.4275 -29.7482 -1314.34 PRESSAVG: 1390000 714.64 5.38905 -116.043 5.38905 693.841 91.3027 -107.304 81.688 -1453.04 GPRESSAVG: 1390000 716.252 -8.585 -106.003 12.3692 693.369 89.2613 -110.042 71.9257 -1451.1 TIMING: 1390000 CPU: 3000.82, 0.0229518/step Wall: 3000.82, 0.0229518/step, 37.4179 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390000 6417.7892 12187.1093 4936.8682 241.4802 -113893.9510 1479.3871 1.0973 0.0000 35113.0735 -53517.1463 307.6389 -88630.2198 -53328.0836 307.5674 -12022.8309 178.0509 452971.1103 -14.8514 -13.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1390000 WRITING COORDINATES TO DCD FILE AT STEP 1390000 WRITING COORDINATES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART VELOCITIES SMD 1390100 -14.9941 -7.86464 -7.718 0 0 -279.654 PRESSURE: 1390100 -10888.2 62.4372 -190.528 62.4372 -11542.1 234.04 -178.267 229.034 -12981.6 GPRESSURE: 1390100 1056.77 -80.9399 -133.269 28.5175 721.829 177.599 -132.63 144.849 -806.437 PRESSAVG: 1390100 739.41 34.8518 -32.5634 34.8518 704.568 74.1106 -21.5339 68.2601 -1397.88 GPRESSAVG: 1390100 741.28 35.7927 -42.5217 31.9414 701.446 79.9249 -17.2351 68.7028 -1395.94 ENERGY: 1390100 6352.8254 12222.1766 5001.9057 243.6276 -113359.8990 1221.6017 0.8675 0.0000 34900.2394 -53416.6551 305.7742 -88316.8945 -53230.8668 307.3468 -11803.9910 324.0553 453996.8492 15.3651 15.5950 SMD 1390200 -15.5351 -7.84821 -7.73776 0 0 -273.137 PRESSURE: 1390200 -11589.3 -164.406 -37.2138 -164.406 -11882.8 265.467 -27.4348 257.959 -13746.9 GPRESSURE: 1390200 696 -167.276 -189.582 -169.602 658.631 315.665 -241.884 147.885 -1371.32 PRESSAVG: 1390200 745.795 -94.6699 19.9884 -94.6699 617.92 141.319 32.5356 137.005 -1401.51 GPRESSAVG: 1390200 753.569 -93.3046 21.8797 -82.3709 627.821 145.04 28.5777 143.212 -1404.75 ENERGY: 1390200 6392.8240 12235.0615 4983.2106 238.2753 -113519.7730 964.9387 0.8746 0.0000 35293.9100 -53410.6784 309.2233 -88704.5883 -53223.7689 308.0227 -12406.3413 -5.5632 453087.5453 -12.5976 -7.7873 SMD 1390300 -15.6269 -8.20171 -7.22907 0 0 -450.199 PRESSURE: 1390300 -11773.3 143.362 -7.27331 143.362 -11621.9 48.6572 3.13418 47.6876 -14104.4 GPRESSURE: 1390300 601.102 -29.7387 44.3568 264.516 675.952 89.3843 -90.6594 85.2927 -1621.9 PRESSAVG: 1390300 774.183 -26.1862 -0.166358 -26.1862 641.982 106.601 9.65446 100.927 -1465.96 GPRESSAVG: 1390300 765.686 -22.6965 1.03536 -47.7587 639.912 90.7337 9.00497 93.5211 -1468.51 ENERGY: 1390300 6487.8574 12290.3962 4982.0283 242.6649 -113688.9112 1205.5477 1.2931 0.0000 35088.4830 -53390.6406 307.4235 -88479.1236 -53203.7565 309.3319 -12499.8561 -114.9482 453922.6467 -16.5980 -20.9696 SMD 1390400 -15.3509 -7.7119 -7.54735 0 0 -339.977 PRESSURE: 1390400 -11339.6 -189.407 -363.131 -189.407 -11383.9 219.295 -352.313 216.874 -13920.1 GPRESSURE: 1390400 735.385 -98.3188 -501.372 -175.082 725.595 46.9134 -149.413 149.62 -1659.25 PRESSAVG: 1390400 757.688 15.7121 -68.4165 15.7121 814.924 173.686 -55.7114 172.527 -1437.73 GPRESSAVG: 1390400 751.23 16.2043 -65.464 23.8734 807.671 185.335 -54.9687 170.593 -1432.34 ENERGY: 1390400 6337.3780 12243.8639 5042.7339 254.1755 -113414.3072 1066.3056 1.4161 0.0000 35074.3285 -53394.1056 307.2995 -88468.4342 -53216.4971 308.5694 -12214.5410 -66.0907 454741.3177 44.9596 42.1864 SMD 1390500 -15.1484 -8.19412 -7.53609 0 0 -344.238 PRESSURE: 1390500 -11436.2 -34.5092 -242.339 -34.5092 -11047.4 66.0382 -234.602 66.8511 -13193.1 GPRESSURE: 1390500 790.164 -169.924 -235.734 -115.149 962.62 23.1547 -56.0069 -196.433 -1121.83 PRESSAVG: 1390500 682.659 -11.995 -94.1731 -11.995 762.161 123.868 -87.1614 121.768 -1438.91 GPRESSAVG: 1390500 685.66 -17.5245 -106.005 3.83403 761.865 120.994 -82.2484 123.853 -1444.38 ENERGY: 1390500 6352.9326 12216.6621 5027.9823 242.5937 -113551.6570 955.0825 1.4211 0.0000 35301.9079 -53453.0749 309.2934 -88754.9827 -53266.9811 307.8561 -11892.2255 210.3193 454048.9781 1.9697 1.0498 SMD 1390600 -15.1483 -8.2242 -7.23736 0 0 -448.361 PRESSURE: 1390600 -11081.1 144.197 -234.161 144.197 -11218.7 142.31 -223.766 136.178 -13140.9 GPRESSURE: 1390600 1325.2 159.636 -212.658 135.651 1119.33 82.0972 -92.8088 232.71 -900.21 PRESSAVG: 1390600 721.097 -46.1758 44.8138 -46.1758 714.584 23.6697 53.7554 21.8446 -1452.8 GPRESSAVG: 1390600 729.516 -46.9395 47.9211 -46.3405 720.581 27.1561 61.0926 26.0299 -1449.91 ENERGY: 1390600 6391.2373 12270.3271 4992.6240 235.4900 -113854.7996 1446.9176 1.6071 0.0000 35077.7980 -53438.7986 307.3298 -88516.5965 -53253.4275 308.3999 -11813.5881 514.7735 453411.2133 -5.7046 0.0635 SMD 1390700 -15.4186 -8.03028 -7.5351 0 0 -345.276 PRESSURE: 1390700 -11415.8 68.1914 73.8672 68.1914 -11632.8 -132.098 86.3184 -132.431 -13902.9 GPRESSURE: 1390700 389.503 -235.087 21.604 41.0835 540.86 -121.72 196.315 69.4963 -1908.81 PRESSAVG: 1390700 744.01 42.1514 -16.2265 42.1514 724.977 51.5168 -4.58031 50.3103 -1481.2 GPRESSAVG: 1390700 747.612 39.4749 -9.9557 35.4839 725.836 52.7729 -14.7739 43.614 -1484.5 ENERGY: 1390700 6395.9143 12398.8334 5002.2236 259.9906 -113171.9574 847.5187 1.4066 0.0000 34872.9725 -53393.0976 305.5353 -88266.0701 -53220.2511 308.7520 -12317.1808 -326.1502 455042.0800 -4.0706 -3.6853 SMD 1390800 -15.6015 -8.29891 -8.10285 0 0 -148.389 PRESSURE: 1390800 -12191.7 296.538 272.202 296.538 -11729.2 85.2423 291.903 77.4607 -13816 GPRESSURE: 1390800 618.183 181.748 194.367 126.597 699.46 99.3193 7.50031 26.1587 -1581.66 PRESSAVG: 1390800 651.357 -0.624911 88.8878 -0.624911 778.845 125.703 103.338 119.86 -1420.21 GPRESSAVG: 1390800 652.937 2.73596 84.3949 -4.87211 771.57 115.271 99.4021 125.41 -1419.46 ENERGY: 1390800 6437.1850 12326.8383 5035.7852 250.1916 -113717.6959 1229.2169 1.6000 0.0000 34969.0318 -53467.8471 306.3769 -88436.8789 -53283.0487 308.4301 -12579.0089 -88.0070 455287.5936 3.3298 1.6834 SMD 1390900 -15.9135 -7.87736 -8.20428 0 0 -113.5 PRESSURE: 1390900 -11966.7 -409.358 86.2794 -409.358 -11674.8 288.73 104.712 278.78 -13677.3 GPRESSURE: 1390900 826.869 -375.36 21.3305 -122.648 720.803 196.744 134.767 199.683 -1336.64 PRESSAVG: 1390900 737.571 31.5732 85.234 31.5732 686.486 98.6481 103.379 90.2351 -1436.17 GPRESSAVG: 1390900 728.301 24.5271 93.675 40.179 688.714 102.832 91.0992 86.5578 -1442.32 ENERGY: 1390900 6406.7754 12264.4059 4980.5981 246.7272 -113749.4909 1251.6289 2.5426 0.0000 35182.9912 -53413.8216 308.2515 -88596.8128 -53232.0786 308.3408 -12439.5980 70.3433 455714.3650 -4.0366 -8.4342 SMD 1391000 -16.0511 -8.1195 -7.68613 0 0 -293.852 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1391000 -10895.8 -194.716 -105.573 -194.716 -11238.5 475.777 -81.8504 459.254 -13230.2 GPRESSURE: 1391000 1088.38 -201.857 -56.4297 -242.306 1067.54 162.432 117.097 344.482 -1031.7 PRESSAVG: 1391000 689.804 21.5282 -54.8873 21.5282 672.875 -20.5186 -35.2713 -32.4796 -1471.41 GPRESSAVG: 1391000 683.632 34.1744 -62.7943 5.65668 675.694 -12.5648 -10.7631 -35.7775 -1462.31 TIMING: 1391000 CPU: 3023.72, 0.0229011/step Wall: 3023.72, 0.0229011/step, 37.3287 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1391000 6333.4546 12172.0894 4965.5387 231.6582 -113691.6095 1290.4571 2.3531 0.0000 35208.9385 -53487.1198 308.4788 -88696.0583 -53294.5898 307.9922 -11788.1527 374.7401 455092.9248 -36.2452 -34.3273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1391000 WRITING COORDINATES TO DCD FILE AT STEP 1391000 WRITING COORDINATES TO RESTART FILE AT STEP 1391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1391000 FINISHED WRITING RESTART VELOCITIES SMD 1391100 -16.1103 -8.10611 -7.67498 0 0 -298.072 PRESSURE: 1391100 -11240.2 82.1059 162.077 82.1059 -11663.6 130.065 182.891 119.592 -13977.8 GPRESSURE: 1391100 497.848 -48.5789 -29.0759 -2.55076 618.978 -71.8329 53.5425 148.915 -1915.87 PRESSAVG: 1391100 715.296 -38.0812 -1.79468 -38.0812 701.331 14.2047 21.995 3.54601 -1395.65 GPRESSAVG: 1391100 716.475 -41.236 4.11239 -26.8404 702.139 4.76086 17.5071 11.2937 -1402.63 ENERGY: 1391100 6271.2693 12308.6510 5004.2444 216.4795 -113236.2373 915.1576 2.0072 0.0000 35099.7281 -53418.7001 307.5220 -88518.4282 -53220.7645 307.1516 -12293.8805 -266.3489 456213.5092 6.9937 5.3292 SMD 1391200 -15.8145 -8.00419 -7.39346 0 0 -396.219 PRESSURE: 1391200 -11246.9 289.183 137.18 289.183 -11660.4 -58.1276 161.676 -76.0283 -13898.9 GPRESSURE: 1391200 665.585 215.058 161.832 210.699 528.197 24.9154 55.3385 27.6177 -1756.69 PRESSAVG: 1391200 687.22 11.2988 36.7845 11.2988 750.056 60.4264 61.3247 44.2903 -1419.48 GPRESSAVG: 1391200 690.22 6.85427 42.3909 0.0279538 750.92 63.3315 52.2377 34.9994 -1413.61 ENERGY: 1391200 6334.4693 12266.0341 5034.1806 234.8128 -113314.6699 1130.3809 2.4456 0.0000 34947.0933 -53365.2532 306.1847 -88312.3465 -53179.9271 307.6046 -12268.7124 -187.6346 455952.5632 5.9331 9.1774 LDB: ============= START OF LOAD BALANCING ============== 3035.89 LDB: ============== END OF LOAD BALANCING =============== 3035.89 SMD 1391300 -15.3129 -8.0993 -8.14053 0 0 -137.037 PRESSURE: 1391300 -10724.1 6.39544 19.6184 6.39544 -11070.2 352.296 32.6299 335.48 -13342.3 GPRESSURE: 1391300 1509.12 315.891 143.566 53.8512 1050.94 503.667 127.497 292.841 -1403.99 PRESSAVG: 1391300 764.624 32.8375 44.1941 32.8375 753.294 105.176 60.0333 86.5522 -1584.77 GPRESSAVG: 1391300 764.948 32.0927 39.643 32.2472 741.107 109.629 61.4056 100.878 -1580.08 ENERGY: 1391300 6381.5442 12264.9187 5012.7761 236.3986 -113747.0312 1394.3228 2.1280 0.0000 35123.1861 -53331.7566 307.7275 -88454.9428 -53148.6564 307.9355 -11712.2021 385.3526 455052.4590 -22.2826 -24.6751 LDB: ============= START OF LOAD BALANCING ============== 3038.2 LDB: TIME 3038.2 LOAD: AVG 1.50242 MAX 1.54827 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22327 LDB: TIME 3038.2 LOAD: AVG 1.50242 MAX 1.54827 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22327 LDB: ============== END OF LOAD BALANCING =============== 3038.2 SMD 1391400 -14.7038 -8.13884 -8.07815 0 0 -159.054 PRESSURE: 1391400 -11923.3 -10.9846 109.151 -10.9846 -12068.3 -202.627 131.699 -207.74 -14267.8 GPRESSURE: 1391400 7.17286 53.9674 243.381 -54.9382 166.996 -215.235 50.4805 -226.506 -2083.64 PRESSAVG: 1391400 762.991 0.0912038 86.9831 0.0912039 790.742 35.2365 103.527 23.6208 -1530.07 GPRESSAVG: 1391400 766.265 1.92431 89.4699 6.64714 796.846 35.4623 109.939 15.8815 -1537.7 ENERGY: 1391400 6435.9606 12205.7012 5037.8244 242.7949 -113155.1802 892.5451 1.9383 0.0000 34944.7714 -53393.6442 306.1644 -88338.4157 -53206.7520 308.0922 -12753.1584 -636.4911 456778.2302 7.8864 8.4694 SMD 1391500 -14.4913 -8.49394 -8.11415 0 0 -146.897 PRESSURE: 1391500 -11245.3 -111.939 -136.276 -111.939 -11081.7 232.069 -126.633 226.255 -14551.4 GPRESSURE: 1391500 910.125 -76.5928 -32.5179 -131.103 941.789 -1.46966 -140.712 61.7993 -1693.37 PRESSAVG: 1391500 624.178 11.063 -21.9881 11.063 802.77 40.791 -4.85922 37.6446 -1463.88 GPRESSAVG: 1391500 617.339 15.2415 -23.1779 2.63725 805.604 33.1466 -7.71687 39.6214 -1455.89 ENERGY: 1391500 6419.9355 12214.5450 5003.8584 244.0105 -113665.1067 1404.1100 1.2577 0.0000 35038.9473 -53338.4423 306.9895 -88377.3896 -53148.9279 307.1291 -12292.8078 52.8468 455379.5115 -12.3095 -10.9833 SMD 1391600 -15.1717 -9.03353 -7.42791 0 0 -385.64 PRESSURE: 1391600 -11723.8 54.7265 -110.122 54.7265 -11055.3 -336.695 -95.3443 -348.422 -13928.3 GPRESSURE: 1391600 691.806 -8.25432 -43.4233 81.5902 1049.87 -76.4223 -58.76 -354.48 -1452.32 PRESSAVG: 1391600 784.813 -7.37404 129.346 -7.37404 881.076 98.5688 143.088 92.3438 -1642.92 GPRESSAVG: 1391600 789.439 -12.9729 126.63 4.76861 875.493 108.188 144.764 83.1567 -1648.54 ENERGY: 1391600 6406.3900 12280.0247 4954.0808 235.5431 -113528.5140 1203.1931 1.8460 0.0000 35162.8144 -53284.6218 308.0747 -88447.4362 -53093.4366 308.0240 -12235.8151 96.4519 455647.2925 7.6574 5.4634 SMD 1391700 -15.7835 -8.45729 -7.37914 0 0 -402.929 PRESSURE: 1391700 -12078.8 -150.882 -215.396 -150.882 -11543.1 55.5732 -195.815 42.9023 -13829.7 GPRESSURE: 1391700 223.849 43.2318 -125.051 29.4399 536.592 14.2058 -280.935 168.651 -1527.02 PRESSAVG: 1391700 655.28 -59.4337 27.5082 -59.4337 819.708 66.2578 45.9649 54.0143 -1480.07 GPRESSAVG: 1391700 657.764 -47.9684 17.5198 -71.7582 821.827 54.0634 37.3643 56.3944 -1477.27 ENERGY: 1391700 6446.9159 12419.2903 5054.4622 251.0034 -113526.6183 1133.5113 2.3884 0.0000 34905.7937 -53313.2531 305.8229 -88219.0468 -53131.1775 307.4136 -12483.8500 -255.5264 454841.0353 -1.6932 0.7734 SMD 1391800 -15.9133 -8.2875 -7.86897 0 0 -233.112 PRESSURE: 1391800 -11986.8 -291.72 -57.6831 -291.72 -11478.3 -90.75 -44.5314 -105.759 -13948 GPRESSURE: 1391800 418.152 -175.332 8.85278 -124.982 781 -267.796 -299.391 -101.719 -1595.42 PRESSAVG: 1391800 496.768 -83.2482 14.1206 -83.2482 900.731 -134.387 30.2012 -151.513 -1501.24 GPRESSAVG: 1391800 498.78 -95.7107 25.7117 -64.0175 905.124 -134.127 29.9784 -141.846 -1501.63 ENERGY: 1391800 6467.4799 12285.6301 4973.0435 250.8592 -113511.1167 1108.4593 2.1668 0.0000 35126.7997 -53296.6782 307.7592 -88423.4779 -53108.5780 308.1517 -12471.0491 -132.0900 454886.7360 -34.5787 -32.5752 SMD 1391900 -15.553 -8.37441 -8.43349 0 0 -37.3493 PRESSURE: 1391900 -11859.7 -91.2455 262.688 -91.2455 -11421.9 -34.5167 266.984 -48.6372 -13507.5 GPRESSURE: 1391900 733.329 52.1243 184.581 -56.976 838.071 -117.49 195.132 38.919 -1301.35 PRESSAVG: 1391900 748.334 -2.87266 -29.8986 -2.87266 791.746 37.7934 -21.6891 23.4177 -1434.75 GPRESSAVG: 1391900 741.207 2.4586 -28.1043 -13.2436 786.462 40.6739 -21.595 24.0913 -1436.93 ENERGY: 1391900 6376.5802 12272.6543 5029.5687 251.9456 -113574.8482 1190.5366 2.6231 0.0000 35214.6438 -53236.2959 308.5288 -88450.9397 -53051.3137 308.7189 -12263.0670 90.0181 455289.3138 35.1114 30.2470 SMD 1392000 -15.8377 -8.35959 -7.61488 0 0 -322.078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1392000 -11481 1.8334 93.2205 1.8334 -11013.6 -291.756 103.23 -305.84 -12882.2 GPRESSURE: 1392000 772.257 -105.418 -19.5577 -85.1159 1197.62 -224.401 -110.385 -148.439 -904.289 PRESSAVG: 1392000 706.018 -98.6933 -17.5452 -98.6933 744.704 -41.093 -10.0635 -58.5869 -1496.96 GPRESSAVG: 1392000 706.348 -104.906 -26.9964 -84.1022 745.433 -34.3061 2.28765 -60.6143 -1500.15 TIMING: 1392000 CPU: 3046.64, 0.0229183/step Wall: 3046.64, 0.0229183/step, 37.3504 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1392000 6372.3962 12254.8182 4987.1103 252.1683 -113428.0552 1148.0075 2.1224 0.0000 35148.9646 -53262.4677 307.9534 -88411.4323 -53073.6850 308.6958 -11792.2575 355.1948 455141.3571 -15.4110 -16.1226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1392000 WRITING COORDINATES TO DCD FILE AT STEP 1392000 WRITING COORDINATES TO RESTART FILE AT STEP 1392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1392000 FINISHED WRITING RESTART VELOCITIES SMD 1392100 -15.7488 -8.9693 -7.73681 0 0 -280.066 PRESSURE: 1392100 -10832.8 40.9066 9.73709 40.9066 -11308.6 -473.343 25.6056 -489.013 -13270.1 GPRESSURE: 1392100 1447.49 -41.3332 44.2577 -42.5584 846.699 -197.232 103.275 -78.2826 -941.464 PRESSAVG: 1392100 714.42 -54.198 83.8189 -54.198 743.063 -135.158 98.6236 -148.041 -1505.33 GPRESSAVG: 1392100 715.613 -43.1686 85.2015 -67.5132 740.21 -137.683 89.96 -156.943 -1502.9 ENERGY: 1392100 6391.7852 12298.9882 4997.6331 247.2529 -113708.7625 1434.4387 2.6628 0.0000 35149.6827 -53186.3188 307.9597 -88336.0015 -53005.4669 308.4627 -11803.8166 450.9097 455333.0275 -15.9492 -15.6935 SMD 1392200 -15.5765 -8.88588 -8.00559 0 0 -187.039 PRESSURE: 1392200 -11557.5 -156.631 -84.4909 -156.631 -11578.6 -377.245 -81.6869 -391.487 -13477.8 GPRESSURE: 1392200 627.395 -263.817 -17.2863 -125.343 656.818 -248.726 117.575 -109.911 -1482.64 PRESSAVG: 1392200 741.477 -142.41 40.339 -142.41 594.189 -55.2184 47.9776 -70.5443 -1334.82 GPRESSAVG: 1392200 738.281 -141.29 39.1002 -138.79 596.646 -60.7687 43.8357 -53.0454 -1336.83 ENERGY: 1392200 6394.2332 12290.9941 4974.0011 254.0450 -113413.0220 1114.4735 2.5735 0.0000 35179.8745 -53202.8271 308.2242 -88382.7016 -53011.2704 309.0106 -12204.6534 -66.1439 456250.3194 0.2818 -0.6339 SMD 1392300 -15.6194 -8.17299 -8.12769 0 0 -144.97 PRESSURE: 1392300 -11588.8 184.751 188.635 184.751 -11846.3 -176.373 192.923 -192.553 -13571.9 GPRESSURE: 1392300 331.322 -23.5861 130.256 143.588 286.129 -69.4292 -30.7325 -41.4726 -1615.09 PRESSAVG: 1392300 734.086 -107.47 84.4448 -107.47 746.881 -116.096 88.286 -131.736 -1407.72 GPRESSAVG: 1392300 744.717 -116.522 90.04 -103.183 744.898 -117.47 92.3602 -140.978 -1412.32 ENERGY: 1392300 6434.0021 12311.8730 5035.4380 260.0535 -113455.8026 1065.9135 2.2505 0.0000 35212.9317 -53133.3404 308.5138 -88346.2721 -52944.0815 309.2989 -12335.6789 -332.5464 455939.8160 24.4150 25.7654 SMD 1392400 -15.6208 -8.18843 -8.26462 0 0 -97.7488 PRESSURE: 1392400 -11053.7 -242.796 515.353 -242.796 -11934.8 83.8689 515.856 71.5557 -13752.7 GPRESSURE: 1392400 688.562 -237.463 363.584 -234.704 529.019 162.613 435.589 102.563 -1713.05 PRESSAVG: 1392400 722.975 -122.743 114.901 -122.743 720.321 -83.8819 117.198 -96.0557 -1358.81 GPRESSAVG: 1392400 723.168 -118.483 111.814 -117.536 729.1 -84.4606 113.981 -109.717 -1354.3 ENERGY: 1392400 6465.0479 12407.2307 5019.6852 246.5111 -113662.3319 1218.2667 2.4856 0.0000 35142.1119 -53160.9929 307.8933 -88303.1048 -52976.5297 308.4285 -12247.0547 -165.1566 455831.2918 28.1622 32.6553 SMD 1392500 -15.769 -8.02103 -8.3698 0 0 -61.5573 PRESSURE: 1392500 -10921.3 -121.768 -63.0501 -121.768 -11150.2 83.08 -62.0631 61.0425 -13625.4 GPRESSURE: 1392500 987.081 -107.552 61.31 -179.866 991.469 -101.219 -71.6776 16.3831 -1685.73 PRESSAVG: 1392500 670.871 -143.408 126.058 -143.408 669.665 -46.3462 124.918 -60.4993 -1420.82 GPRESSAVG: 1392500 669.138 -146.819 122.754 -153.556 668.963 -40.0856 129.32 -51.3949 -1413.84 ENERGY: 1392500 6436.5693 12441.0573 4985.9775 220.6313 -113519.8223 1050.4164 2.5986 0.0000 35110.8043 -53271.7676 307.6190 -88382.5719 -53082.1225 308.9377 -11898.9488 97.6058 456103.8405 -26.7599 -25.2475 SMD 1392600 -15.7325 -8.45368 -8.02475 0 0 -181.774 PRESSURE: 1392600 -11799.7 -390.778 36.2291 -390.778 -11325.5 127.923 45.5008 107.148 -13731.8 GPRESSURE: 1392600 476.21 -197.364 226.621 -6.26216 1021.27 65.4461 119.692 68.168 -1438.11 PRESSAVG: 1392600 762.553 -58.2142 6.92131 -58.2142 693.597 27.1761 11.7392 3.78232 -1426.16 GPRESSAVG: 1392600 760.543 -54.0771 16.2654 -61.8614 689.744 26.6495 7.76663 9.06311 -1425.37 ENERGY: 1392600 6334.2212 12485.8604 4984.2938 240.8136 -113330.4140 1078.5504 2.8057 0.0000 34968.0328 -53235.8361 306.3682 -88203.8690 -53053.5518 307.9808 -12285.6721 19.7880 456289.0783 9.9959 8.3045 SMD 1392700 -16.0219 -8.29939 -7.68357 0 0 -300.645 PRESSURE: 1392700 -11617.3 -343.719 -152.565 -343.719 -11763.9 -257.627 -139.002 -278.637 -14120.6 GPRESSURE: 1392700 721.508 -142.246 -174.279 -176.197 629.236 -19.0108 -122.409 -201.683 -1637.76 PRESSAVG: 1392700 549.703 -104.28 65.815 -104.28 749.052 42.3866 75.4463 25.0722 -1393.92 GPRESSAVG: 1392700 554.985 -99.6325 61.7322 -100.136 751.975 45.9928 85.5152 15.9554 -1395.43 ENERGY: 1392700 6475.6289 12298.9972 4949.2380 264.1270 -113555.1362 1120.9049 1.5848 0.0000 35081.4957 -53363.1598 307.3622 -88444.6555 -53175.2226 308.4275 -12500.6113 -95.6732 456185.9900 -31.7227 -29.4885 SMD 1392800 -15.8567 -8.40747 -7.38967 0 0 -403.092 PRESSURE: 1392800 -11645.8 -205.439 -72.9527 -205.439 -11556.1 133.957 -60.5851 109.922 -14153.5 GPRESSURE: 1392800 649.637 21.2953 -175.085 -73.1153 694.289 110.015 -198.154 -46.5941 -1944.1 PRESSAVG: 1392800 796.664 -170.521 -8.22906 -170.521 725.533 -59.1898 4.44781 -80.469 -1311.64 GPRESSAVG: 1392800 791.809 -177.563 -11.2624 -164.965 721.201 -59.5209 -0.185459 -80.7256 -1317.86 ENERGY: 1392800 6521.9001 12293.8204 5003.2652 237.0098 -113629.9642 1165.3854 1.8962 0.0000 35005.9954 -53400.6917 306.7008 -88406.6871 -53215.2417 308.2261 -12451.8168 -200.0573 455462.6903 70.1856 65.0505 SMD 1392900 -15.5588 -8.52848 -8.0514 0 0 -173.558 PRESSURE: 1392900 -11344.8 -482.579 -77.938 -482.579 -11678.9 -336.892 -68.8707 -375.632 -13908 GPRESSURE: 1392900 757.651 -376.448 -53.028 -190.541 704.069 -414.95 87.4872 -256.189 -1585.71 PRESSAVG: 1392900 720.822 -108.125 78.8349 -108.125 653.079 -46.9235 90.318 -81.6786 -1370.79 GPRESSAVG: 1392900 718.214 -104.118 79.676 -107.314 651.289 -46.5387 88.7447 -73.528 -1371.58 ENERGY: 1392900 6371.7487 12278.2026 4947.3951 239.5416 -113290.7866 957.5629 3.9946 0.0000 34969.8196 -53522.5214 306.3838 -88492.3411 -53339.2038 307.8421 -12310.5907 -41.3315 456513.7516 1.0357 -0.6938 SMD 1393000 -16.3742 -7.9355 -7.95385 0 0 -207.795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1393000 -11403.6 -435.746 229.812 -435.746 -11097.2 -25.4175 237.964 -51.0706 -13443.3 GPRESSURE: 1393000 938.191 -183.89 85.0706 -268.749 1065.43 101.03 184.751 -48.7707 -1020.08 PRESSAVG: 1393000 582.909 -122.119 88.7887 -122.119 673.224 -43.4597 97.5621 -73.5935 -1342.17 GPRESSAVG: 1393000 590.145 -135.011 91.9192 -123.092 673.461 -47.6676 90.7299 -72.6132 -1343.91 TIMING: 1393000 CPU: 3069.67, 0.023037/step Wall: 3069.67, 0.023037/step, 37.5374 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1393000 6339.9023 12202.0602 4966.3463 247.8330 -113754.5764 1426.9764 2.4439 0.0000 35154.1521 -53414.8620 307.9988 -88569.0141 -53228.9267 307.8205 -11981.3789 327.8471 456038.6632 -28.6779 -26.7682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1393000 WRITING COORDINATES TO DCD FILE AT STEP 1393000 WRITING COORDINATES TO RESTART FILE AT STEP 1393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1393000 FINISHED WRITING RESTART VELOCITIES SMD 1393100 -16.3488 -7.66649 -7.77346 0 0 -270.809 PRESSURE: 1393100 -11552 -6.46497 15.5563 -6.46497 -11059.1 -146.763 28.1745 -177.42 -13738.8 GPRESSURE: 1393100 668.91 75.1116 -127.144 31.9819 950.009 -23.1475 -91.4724 -80.5331 -1543.49 PRESSAVG: 1393100 675.782 -36.6318 47.9999 -36.6318 787.922 -90.8687 60.5465 -118.007 -1372.4 GPRESSAVG: 1393100 672.96 -29.8558 43.2132 -45.5843 789.518 -90.4082 69.4654 -116.251 -1374.18 ENERGY: 1393100 6374.7465 12233.5504 4886.9884 244.2325 -113900.9460 1350.4939 3.4967 0.0000 35423.3815 -53384.0560 310.3576 -88807.4375 -53196.6284 308.6690 -12116.6057 25.1449 456073.3280 30.4340 29.4329 SMD 1393200 -15.6903 -7.86603 -8.02603 0 0 -183.415 PRESSURE: 1393200 -11309.8 1.33631 79.5074 1.33631 -10958.2 -84.5661 96.8092 -117.7 -13449 GPRESSURE: 1393200 955.259 -0.239704 207.936 72.8288 1056.03 142.148 159.05 138.246 -1458.88 PRESSAVG: 1393200 616.851 3.9992 7.84895 3.9992 707.797 -33.9531 23.9344 -67.909 -1318.48 GPRESSAVG: 1393200 618.349 0.0145985 18.6593 12.104 701.458 -36.5018 17.217 -81.1552 -1314.05 ENERGY: 1393200 6420.2876 12192.6185 4995.2730 241.0948 -113516.8213 1120.2337 3.1140 0.0000 35079.7193 -53464.4803 307.3467 -88544.1995 -53275.5699 307.8411 -11905.6787 184.1344 457140.7299 2.0570 1.9183 SMD 1393300 -15.5911 -8.62408 -8.74545 0 -0 66.1604 PRESSURE: 1393300 -11856 241.689 -174.613 241.689 -11655.8 -309.103 -156.692 -336.826 -13428.7 GPRESSURE: 1393300 430.151 -17.6895 -61.8823 6.48623 838.248 -194.374 32.2771 -118.067 -1603.25 PRESSAVG: 1393300 653.879 19.0917 -42.1567 19.0917 830.675 -90.3619 -24.8085 -118.149 -1384.37 GPRESSAVG: 1393300 648.292 25.3438 -44.0425 16.6087 837.424 -89.3653 -15.6807 -104.344 -1384.57 ENERGY: 1393300 6501.0585 12252.3600 4985.3097 249.3194 -113340.4651 1133.9773 3.3505 0.0000 34876.8362 -53338.2534 305.5691 -88215.0896 -53150.1300 307.8210 -12313.5210 -111.6157 456796.1355 33.3946 33.7160 SMD 1393400 -14.9951 -8.34722 -8.06973 0 0 -168.927 PRESSURE: 1393400 -11769 156.636 105.801 156.636 -11485.8 -211.833 126.117 -235.358 -13647.9 GPRESSURE: 1393400 739.918 302.24 -14.5584 262.669 780.003 -187.849 142.084 -126.669 -1390.93 PRESSAVG: 1393400 624.096 106.002 31.597 106.002 746.241 -165.743 50.2628 -190.302 -1367.75 GPRESSAVG: 1393400 624.591 102.823 26.3562 102.885 748.431 -170.585 46.8192 -189.344 -1364.55 ENERGY: 1393400 6464.1556 12107.1354 4951.0221 226.7177 -113641.6105 1373.8127 4.8684 0.0000 35226.4684 -53287.4301 308.6324 -88513.8985 -53096.3413 308.2569 -12300.8822 42.9961 456454.7474 0.8620 2.8227 SMD 1393500 -15.3635 -8.30915 -8.06041 0 0 -172.514 PRESSURE: 1393500 -12133.8 238.691 104.892 238.691 -11553.4 -25.1297 118.266 -44.7465 -13615.5 GPRESSURE: 1393500 140.176 212.503 149.249 259.026 667.956 -178.101 115.366 -0.807447 -1393.65 PRESSAVG: 1393500 513.649 82.3821 -6.83752 82.3821 766.677 5.72533 11.4118 -17.5433 -1285.67 GPRESSAVG: 1393500 513.841 79.5011 -8.03308 71.4946 768.852 10.8335 16.8621 -31.5441 -1289.5 ENERGY: 1393500 6479.5028 12227.5840 4923.1079 244.9547 -113341.3049 1051.2659 3.0484 0.0000 35230.7979 -53181.0435 308.6703 -88411.8413 -52994.4652 308.6068 -12434.2609 -195.1737 457456.9390 -1.7806 -2.2692 SMD 1393600 -16.0623 -7.65551 -8.15562 0 0 -139.783 PRESSURE: 1393600 -11437.5 97.7976 51.4312 97.7976 -11793.7 -318.458 57.252 -338.806 -13505.8 GPRESSURE: 1393600 542.566 -50.7237 164.247 -0.00804911 435.592 -70.7376 145.82 -285.368 -1329.05 PRESSAVG: 1393600 618.578 91.2398 61.7989 91.2398 776.303 -44.9774 69.2879 -62.5113 -1313.94 GPRESSAVG: 1393600 614.814 93.6935 62.189 105.927 779.129 -47.1703 68.525 -68.8886 -1312.36 ENERGY: 1393600 6487.2599 12277.3334 4960.7930 243.8307 -113499.0915 1218.4533 2.4806 0.0000 35171.5160 -53137.4246 308.1509 -88308.9405 -52958.0907 308.7322 -12245.6859 -116.9632 456619.6441 26.9804 27.1943 SMD 1393700 -15.6945 -8.09925 -8.21595 0 0 -119.175 PRESSURE: 1393700 -11920.5 183.564 -50.2805 183.564 -11875.8 -288.419 -44.2928 -306.867 -13548.9 GPRESSURE: 1393700 552.142 90.9891 -7.35588 -48.0096 728.526 -355.445 108.542 -189.866 -1293.82 PRESSAVG: 1393700 562.402 -6.73574 -47.3628 -6.73574 771.725 -128.228 -39.7368 -145.529 -1402.76 GPRESSAVG: 1393700 565.309 3.78767 -44.9567 -2.95193 766.38 -127.7 -42.9151 -131.904 -1400.78 ENERGY: 1393700 6455.1940 12238.5331 5041.4729 257.5561 -113826.2874 1407.9434 2.6929 0.0000 35244.7042 -53178.1909 308.7922 -88422.8950 -52993.4600 308.7666 -12448.3994 -4.3855 456610.9593 -22.8767 -23.0300 SMD 1393800 -15.7101 -8.32028 -8.08253 0 0 -165.872 PRESSURE: 1393800 -11419.6 241.392 -171.06 241.392 -11677.9 45.6639 -163.607 26.6502 -13603.2 GPRESSURE: 1393800 695.191 -94.808 -160.954 -68.2046 633.097 32.2454 -22.1887 194.378 -1412.65 PRESSAVG: 1393800 663.122 58.6658 36.8811 58.6658 693.834 43.6523 43.1203 23.7435 -1402.03 GPRESSAVG: 1393800 662.823 54.4713 38.327 59.3228 697.649 50.6711 31.693 28.0164 -1407.31 ENERGY: 1393800 6438.7655 12275.7242 5009.5863 244.7320 -113474.1344 1082.4230 3.1269 0.0000 35207.7503 -53212.0262 308.4684 -88419.7765 -53030.7434 309.8288 -12233.5752 -28.1195 456925.6637 -15.0255 -15.6131 SMD 1393900 -15.7071 -8.29351 -8.16514 0 0 -137.519 PRESSURE: 1393900 -11851.6 -32.8786 17.4825 -32.8786 -11684.8 -87.9378 29.4463 -99.1036 -13728.8 GPRESSURE: 1393900 553.331 -72.384 -95.4843 -4.66612 183.09 14.9734 16.9698 20.5552 -1559.43 PRESSAVG: 1393900 692.663 -12.9138 16.3398 -12.9138 779.334 67.6348 25.6082 50.5861 -1435.85 GPRESSAVG: 1393900 690.812 -11.6583 15.6156 -27.0449 775.936 59.7525 33.4101 41.0637 -1437.7 ENERGY: 1393900 6476.9933 12376.3993 4975.7301 242.3058 -113554.7142 1051.5433 2.2810 0.0000 35273.1442 -53156.3172 309.0414 -88429.4614 -52971.3248 310.1557 -12421.7482 -274.3379 456412.8321 12.0504 9.6816 SMD 1394000 -15.5585 -8.2992 -8.37996 0 0 -63.2402 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1394000 -11878.2 -300.18 87.8144 -300.18 -11142.7 210.904 98.9286 201.424 -13279.7 GPRESSURE: 1394000 574.927 -182.936 115.419 -316.31 679.274 104.204 146.809 70.12 -1121.04 PRESSAVG: 1394000 629.452 -40.1791 39.3998 -40.1791 681.003 65.4424 47.468 54.6584 -1367.78 GPRESSAVG: 1394000 638.08 -46.5068 33.0591 -26.6068 677.081 62.2852 53.0834 63.9171 -1366.21 TIMING: 1394000 CPU: 3092.55, 0.0228743/step Wall: 3092.55, 0.0228743/step, 37.266 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1394000 6314.1456 12326.2442 4975.9685 255.6604 -113626.1445 1219.6540 2.5838 0.0000 35327.9666 -53203.9215 309.5217 -88531.8880 -53014.7487 309.8913 -12100.1864 44.3871 456812.3429 -19.1077 -17.0178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1394000 WRITING COORDINATES TO DCD FILE AT STEP 1394000 WRITING COORDINATES TO RESTART FILE AT STEP 1394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1394000 FINISHED WRITING RESTART VELOCITIES SMD 1394100 -15.4302 -8.30721 -8.38373 0 0 -62.2782 PRESSURE: 1394100 -12131.3 -244.742 -242.647 -244.742 -11165.5 -14.1355 -230.721 -21.3935 -13282.2 GPRESSURE: 1394100 193.511 -340.764 -17.3626 -213.819 738.527 -67.2453 -88.1838 -36.1408 -1399.9 PRESSAVG: 1394100 627.494 -5.47774 170.867 -5.47774 753.816 116.417 181.522 107.72 -1272.19 GPRESSAVG: 1394100 617.502 -11.2967 179.124 -3.47655 756.197 115.46 172.329 111.318 -1274.28 ENERGY: 1394100 6398.8117 12421.7046 4984.5377 220.9097 -113493.4778 1076.0297 1.6701 0.0000 35276.9249 -53112.8893 309.0745 -88389.8142 -52924.8156 308.8343 -12192.9994 -155.9524 457000.3103 36.3741 33.1394 SMD 1394200 -15.8548 -7.92548 -8.36953 0 0 -67.557 PRESSURE: 1394200 -11489.1 97.7232 -378.659 97.7232 -11794.6 -256.457 -365.703 -263.995 -13350.7 GPRESSURE: 1394200 669.027 207.992 -118.183 35.3779 614.124 -308.835 -263.871 -138.492 -1152.45 PRESSAVG: 1394200 606.004 90.3697 128.52 90.3697 731.664 58.7353 142.53 54.5278 -1273.07 GPRESSAVG: 1394200 606.124 97.9872 128.966 81.0224 734.326 76.8642 148.447 40.3128 -1271.97 ENERGY: 1394200 6367.9222 12197.4293 5035.8073 263.1115 -113426.6733 1307.8153 1.9903 0.0000 35239.9833 -53012.6141 308.7508 -88252.5974 -52827.1346 309.5330 -12211.4485 43.5679 456348.2628 21.5313 22.8266 SMD 1394300 -16.474 -8.42941 -8.4219 0 0 -49.7139 PRESSURE: 1394300 -11599.6 -14.7657 -182.265 -14.7657 -11143.1 5.05404 -173.275 -3.42921 -13255.8 GPRESSURE: 1394300 777.768 -22.6782 -50.7094 -25.4564 856.073 25.7187 22.8976 123.632 -1239.08 PRESSAVG: 1394300 537.462 11.264 36.0058 11.264 735.7 -40.3885 45.3408 -50.7248 -1324.68 GPRESSAVG: 1394300 543.538 17.6431 30.5009 8.29249 734.334 -49.6584 49.0032 -30.6623 -1322.46 ENERGY: 1394300 6447.6743 12297.4331 5036.5326 227.9891 -113640.2369 1360.1373 2.3179 0.0000 35124.8437 -53143.3089 307.7420 -88268.1526 -52958.9976 309.2152 -11999.5291 131.5870 456829.4187 -17.1727 -14.8626 SMD 1394400 -16.1123 -8.1109 -8.25622 0 0 -107.615 PRESSURE: 1394400 -11761.2 35.427 47.641 35.427 -11200.6 -84.3526 62.9044 -95.7813 -13482.3 GPRESSURE: 1394400 546.252 -222.055 10.1939 108.782 1015.18 -176.696 -4.36599 -104.487 -1516.43 PRESSAVG: 1394400 575.593 -11.0403 80.9537 -11.0403 845.098 13.5644 93.1721 3.44019 -1472.82 GPRESSAVG: 1394400 571.887 -13.6551 79.194 -10.8979 840.471 24.9659 95.8253 -11.034 -1469.27 ENERGY: 1394400 6457.9418 12374.9539 5046.2204 242.0999 -113804.4141 1335.7878 2.6866 0.0000 35179.8541 -53164.8697 308.2240 -88344.7238 -52978.0032 309.2897 -12148.0248 15.0017 455347.6630 -17.3778 -18.9706 SMD 1394500 -16.3817 -8.13809 -7.92106 0 0 -224.398 PRESSURE: 1394500 -11457.2 -195.757 244.238 -195.757 -11216.5 95.5802 258.983 75.3617 -13592.6 GPRESSURE: 1394500 746.546 -249.673 57.2091 -89.0111 1145.06 -1.3109 76.5258 54.7016 -1506.16 PRESSAVG: 1394500 535.301 -42.1071 80.7056 -42.1071 919.638 20.1594 97.8174 7.54683 -1427.49 GPRESSAVG: 1394500 535.048 -54.5096 86.3431 -29.1962 930.301 -9.12808 89.7417 17.7635 -1429.03 ENERGY: 1394500 6409.3101 12332.9373 5015.1741 258.0604 -113454.8012 1201.6324 2.7200 0.0000 35158.8019 -53076.1650 308.0396 -88234.9669 -52884.6099 308.8370 -12088.7643 128.4828 456508.9751 9.1496 12.1051 SMD 1394600 -16.3665 -8.1432 -8.24767 0 0 -111.283 PRESSURE: 1394600 -11501.9 -5.45096 60.0336 -5.45096 -11609.8 -174.449 72.8821 -190.343 -13593 GPRESSURE: 1394600 952.631 101.053 233.472 24.0688 659.21 -64.2233 48.0524 -298.837 -1567.19 PRESSAVG: 1394600 609.766 -109.852 78.1259 -109.852 801.341 93.9975 91.2415 74.6205 -1397.55 GPRESSAVG: 1394600 613.21 -102.262 83.8328 -114.615 796.952 103.959 101.623 75.3839 -1402.03 ENERGY: 1394600 6405.5476 12329.5252 5012.9882 236.3800 -113801.6477 1350.0042 3.4073 0.0000 35386.0289 -53077.7662 310.0304 -88463.7951 -52889.8958 309.7081 -12234.9318 14.8836 456221.6854 4.5200 2.7101 SMD 1394700 -16.0955 -8.01048 -8.56665 0 0 -0.81763 PRESSURE: 1394700 -11550 -167.224 224.559 -167.224 -10818.5 247.267 236.798 231.52 -13469.5 GPRESSURE: 1394700 723.111 -146.56 106.139 -178.588 1162.74 97.2968 79.3989 212.061 -1521.38 PRESSAVG: 1394700 637.609 -10.8605 -32.8785 -10.8605 776.915 106.225 -18.6306 90.1789 -1407.56 GPRESSAVG: 1394700 638.862 -8.25457 -39.3766 -16.4947 770.291 119.227 -33.3647 78.0136 -1405.05 ENERGY: 1394700 6386.1428 12330.9861 5011.2107 243.1747 -113664.1427 1304.6005 1.7352 0.0000 35229.4249 -53156.8677 308.6583 -88386.2927 -52970.5372 309.4817 -11945.9725 121.4896 455896.9740 2.3197 1.3683 SMD 1394800 -16.2485 -8.25033 -8.30574 0 0 -91.8039 PRESSURE: 1394800 -11610.6 -297.809 -276.928 -297.809 -11380.2 96.0824 -260.017 70.9038 -13088.7 GPRESSURE: 1394800 894.954 120.85 -336.041 -23.3688 792.699 -72.8885 -165.553 81.4798 -1041.52 PRESSAVG: 1394800 549.647 8.67239 -83.2977 8.67239 770.433 73.2711 -68.0027 54.5926 -1387.34 GPRESSAVG: 1394800 553.824 -0.600244 -80.5028 8.63834 769.451 72.1024 -51.6182 53.536 -1391.2 ENERGY: 1394800 6342.3650 12277.0497 4971.2825 268.7343 -113653.5926 1454.9400 2.4284 0.0000 35142.0159 -53194.7767 307.8925 -88336.7927 -53010.2408 308.6531 -12026.5251 215.3780 455267.4601 -22.4201 -22.6401 SMD 1394900 -16.3511 -8.47568 -8.12025 0 0 -156.589 PRESSURE: 1394900 -11673.5 133.601 -373.412 133.601 -12385.6 2.30233 -356.716 -13.1714 -13539.8 GPRESSURE: 1394900 628.047 231.659 -87.5843 215.65 103.986 -22.6022 -60.429 -14.3806 -1381.12 PRESSAVG: 1394900 757.63 -54.9974 13.11 -54.9974 651.968 10.1494 29.9136 -9.6636 -1311.24 GPRESSAVG: 1394900 752.514 -37.9825 8.12301 -55.5359 659.839 12.9281 22.793 -5.57943 -1304.04 ENERGY: 1394900 6430.5677 12330.1897 4984.8000 235.8968 -113654.3011 1331.2760 1.9214 0.0000 35134.1852 -53205.4643 307.8239 -88339.6494 -53018.4134 308.1532 -12532.9649 -216.3622 455459.5267 32.7871 36.1053 SMD 1395000 -16.408 -8.22772 -7.95739 0 0 -213.512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1395000 -11331.6 359.746 200.305 359.746 -11299.2 -8.40139 215.801 -11.6977 -13143.5 GPRESSURE: 1395000 877.596 212.637 271.826 120.674 788.071 123.255 168.009 67.4385 -1063.06 PRESSAVG: 1395000 799.639 35.9157 -45.2353 35.9157 586.595 108.14 -26.9995 98.3333 -1343 GPRESSAVG: 1395000 793.918 24.9597 -42.03 43.5741 578.935 100.614 -41.4883 93.0186 -1338.11 TIMING: 1395000 CPU: 3115.49, 0.0229422/step Wall: 3115.49, 0.0229422/step, 37.3703 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1395000 6458.1548 12291.8152 4995.5342 253.1147 -113449.5500 1219.9904 1.1971 0.0000 34997.0495 -53232.6940 306.6224 -88229.7436 -53047.3334 308.9658 -11924.7745 200.8678 455726.9325 14.4108 11.5796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1395000 WRITING COORDINATES TO DCD FILE AT STEP 1395000 WRITING COORDINATES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART VELOCITIES SMD 1395100 -15.9698 -8.29274 -8.01307 0 0 -194.517 PRESSURE: 1395100 -11315.8 -166.498 -162.587 -166.498 -11840.1 65.1947 -153.477 60.0939 -13359.8 GPRESSURE: 1395100 1025.4 74.717 75.136 -67.1217 442.761 114.878 -49.981 -49.861 -1098.97 PRESSAVG: 1395100 727.774 2.5 77.6204 2.5 485.468 178.997 88.757 178.514 -1296.01 GPRESSAVG: 1395100 737.435 6.01079 76.1521 -6.26693 486.082 184.659 93.0083 187.919 -1305.58 ENERGY: 1395100 6372.1966 12286.1061 5000.4008 245.4417 -113396.6252 1227.7314 1.5358 0.0000 34954.8198 -53308.3930 306.2524 -88263.2128 -53121.2869 307.9126 -12171.9209 123.0615 456334.3036 -27.5892 -27.3546 SMD 1395200 -16.2076 -8.31906 -8.01018 0 0 -195.869 PRESSURE: 1395200 -11727.5 245.863 322.813 245.863 -11684.4 294.75 337.998 277.471 -14387.8 GPRESSURE: 1395200 482.533 129.106 397.555 94.5982 624.072 88.5841 158.629 36.3876 -2086.56 PRESSAVG: 1395200 936.851 25.2135 -0.0482459 25.2135 602.023 140.388 9.97031 127.961 -1475.04 GPRESSAVG: 1395200 936.788 28.992 7.06606 24.4206 609.431 135.554 3.70419 121.481 -1480.42 ENERGY: 1395200 6412.0813 12314.4928 4960.7802 252.1963 -113621.2861 1241.9161 1.8018 0.0000 35083.3211 -53354.6966 307.3782 -88438.0177 -53165.8205 308.3000 -12599.9170 -326.6501 455955.1835 21.2778 21.9346 LDB: ============= START OF LOAD BALANCING ============== 3127.68 LDB: ============== END OF LOAD BALANCING =============== 3127.68 SMD 1395300 -15.8663 -8.25033 -8.83603 0 -0 90.6801 PRESSURE: 1395300 -11533 -63.0902 48.9736 -63.0902 -11322.4 395.47 60.2882 371.467 -13659 GPRESSURE: 1395300 752.551 16.8202 -22.7999 108.948 965.56 356.697 -59.4638 21.5099 -1401.6 PRESSAVG: 1395300 793.789 20.944 -137.636 20.944 797.916 78.8339 -121.585 60.829 -1507.71 GPRESSAVG: 1395300 787.525 16.5775 -141.784 26.1362 789.215 79.8915 -118.665 65.1457 -1503.85 ENERGY: 1395300 6338.1029 12251.5377 4956.9306 253.0962 -113682.2714 1323.9446 2.6380 0.0000 35168.0847 -53387.9367 308.1209 -88556.0214 -53199.3382 308.3578 -12171.4540 105.5028 455046.0859 27.9971 24.2963 LDB: ============= START OF LOAD BALANCING ============== 3129.96 LDB: TIME 3129.97 LOAD: AVG 1.51367 MAX 1.56195 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23264 LDB: TIME 3129.97 LOAD: AVG 1.51367 MAX 1.56195 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23264 LDB: ============== END OF LOAD BALANCING =============== 3129.97 SMD 1395400 -15.856 -8.52599 -8.54423 0 0 -11.0384 PRESSURE: 1395400 -11395.5 -110.335 37.7833 -110.335 -11578.2 -177.69 48.2509 -201.659 -13351.8 GPRESSURE: 1395400 879.958 -28.9848 -107.192 -104.445 866.559 -227.553 67.097 -272.046 -1119.37 PRESSAVG: 1395400 776.412 43.028 -56.4753 43.028 519.953 40.6544 -49.1261 14.7036 -1360.02 GPRESSAVG: 1395400 774.545 56.1736 -51.6859 42.5479 521.918 40.7743 -44.345 11.0841 -1355.08 ENERGY: 1395400 6412.2676 12296.3400 4990.3513 231.2354 -113797.1348 1302.1530 2.1645 0.0000 35073.9861 -53488.6369 307.2965 -88562.6230 -53297.9144 308.5588 -12108.4955 209.0502 453844.8888 -21.2178 -19.5377 SMD 1395500 -15.9105 -8.25929 -8.25723 0 0 -111.085 PRESSURE: 1395500 -11485.1 96.5798 235.42 96.5798 -11714.3 144.859 256.754 128.553 -13968.2 GPRESSURE: 1395500 616.902 76.9021 155.634 148.81 368.436 69.8063 82.5121 -35.8914 -1702.81 PRESSAVG: 1395500 754.279 -86.561 -23.7702 -86.561 746.835 45.9387 -10.371 26.2863 -1435.57 GPRESSAVG: 1395500 760.172 -99.6384 -22.3247 -91.5772 742.432 43.2374 -4.93318 29.187 -1438.11 ENERGY: 1395500 6446.7875 12196.1370 5024.2624 233.1930 -113850.5867 1250.5065 3.5888 0.0000 35203.2439 -53492.8676 308.4289 -88696.1115 -53311.2256 308.8008 -12389.1886 -239.1579 454246.5160 21.8472 21.4985 SMD 1395600 -15.9072 -8.28908 -7.79167 0 0 -273.166 PRESSURE: 1395600 -12152.7 152.616 -146.203 152.616 -11784.2 86.0151 -121.473 59.412 -14095.1 GPRESSURE: 1395600 137.472 -11.4183 -139.984 155.194 425.277 8.99787 -158.551 -62.2555 -1914.51 PRESSAVG: 1395600 728.128 -27.9264 68.6699 -27.9264 682.128 -73.7625 89.6409 -94.9799 -1542.1 GPRESSAVG: 1395600 726.238 -35.0404 58.9252 -15.7651 685.133 -75.7749 80.1889 -102.954 -1546.19 ENERGY: 1395600 6422.6811 12192.8048 4968.9199 230.1185 -113498.2601 1086.6085 4.4257 0.0000 35105.5716 -53487.1300 307.5732 -88592.7016 -53296.7673 308.2180 -12677.3169 -450.5861 455356.6416 -43.9495 -44.9385 SMD 1395700 -16.1838 -8.35571 -7.73611 0 0 -292.815 PRESSURE: 1395700 -11161.2 -233.132 -87.9613 -233.132 -11856.5 3.42697 -67.4411 -17.9535 -13430.6 GPRESSURE: 1395700 976.191 -143.749 7.16219 6.69252 463.911 97.7203 22.6672 -59.3522 -1250.87 PRESSAVG: 1395700 720.605 -18.4565 11.8256 -18.4565 621.319 -18.0251 34.1078 -43.9402 -1353.34 GPRESSAVG: 1395700 722.002 -10.5881 10.9666 -29.8004 627.57 -9.47342 39.2225 -32.4594 -1353.6 ENERGY: 1395700 6424.3185 12229.3210 5017.0242 238.8152 -113458.6778 1090.2962 3.1220 0.0000 35066.0522 -53389.7285 307.2269 -88455.7807 -53205.1870 307.7525 -12149.4293 63.0768 455146.1276 -3.8042 -1.3414 SMD 1395800 -16.0208 -7.81786 -7.98037 0 0 -208.309 PRESSURE: 1395800 -11475.6 -244.142 -109.064 -244.142 -11421.3 -191.247 -90.6756 -208.025 -13152.7 GPRESSURE: 1395800 949.912 -58.071 -3.8001 -30.0315 752.114 -105.58 7.60866 -90.9709 -808.677 PRESSAVG: 1395800 841.202 -46.6892 63.1798 -46.6892 493.491 -6.33101 83.5138 -24.2671 -1329.11 GPRESSAVG: 1395800 841.119 -36.4559 64.6088 -49.9359 492.431 -18.3443 86.525 -20.6899 -1324.27 ENERGY: 1395800 6361.3236 12148.9387 5010.6709 223.8521 -113680.2636 1450.6292 2.3947 0.0000 35095.1572 -53387.2973 307.4819 -88482.4544 -53196.6829 308.5336 -12016.5240 297.7829 453996.1680 1.8605 3.0935 SMD 1395900 -15.9089 -8.0925 -8.45389 0 0 -44.1561 PRESSURE: 1395900 -11725 -350.755 -29.3328 -350.755 -11731.3 -87.855 -18.9566 -101.927 -12699.4 GPRESSURE: 1395900 660.103 -137.268 14.4156 -141.928 565.374 -37.4773 -67.4479 -21.5093 -748.713 PRESSAVG: 1395900 774.231 -126.902 10.7656 -126.902 504.589 85.9255 24.7757 70.8635 -1326.35 GPRESSAVG: 1395900 766.762 -134.369 10.7661 -122.619 503.103 90.5918 19.7882 62.1487 -1333.38 ENERGY: 1395900 6417.0270 12350.3934 5035.3065 247.1591 -113736.0202 1332.6108 1.8035 0.0000 35079.5732 -53272.1467 307.3454 -88351.7199 -53086.5906 309.1260 -12051.8886 158.9210 455038.3771 -15.8420 -21.1712 SMD 1396000 -16.2323 -8.05183 -8.72118 0 -0 48.3487 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1396000 -12183.2 -275.664 -399.471 -275.664 -11653.6 -40.2891 -390.304 -65.8656 -12917.6 GPRESSURE: 1396000 454.86 -238.417 -177.985 -194.704 681.063 -50.0188 -114.806 -45.1786 -945.36 PRESSAVG: 1396000 736.801 -68.4287 -31.236 -68.4287 522.153 72.7344 -23.6946 52.6881 -1265.69 GPRESSAVG: 1396000 736.005 -71.6083 -38.6797 -60.2875 529.254 79.2073 -20.1945 48.9557 -1261.47 TIMING: 1396000 CPU: 3138.33, 0.0228437/step Wall: 3138.33, 0.0228437/step, 37.2035 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1396000 6449.9903 12225.1116 4983.2463 231.9360 -113641.5149 1410.6713 2.6400 0.0000 34996.8060 -53341.1134 306.6202 -88337.9194 -53154.7491 308.2979 -12251.4752 63.5210 454875.5310 -2.2439 1.2627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1396000 WRITING COORDINATES TO DCD FILE AT STEP 1396000 WRITING COORDINATES TO RESTART FILE AT STEP 1396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1396000 FINISHED WRITING RESTART VELOCITIES SMD 1396100 -16.4408 -7.87457 -8.24504 0 0 -117.405 PRESSURE: 1396100 -11138.5 -176.89 -111.732 -176.89 -12232.2 -199.08 -102.879 -214.922 -13141.8 GPRESSURE: 1396100 762.836 -111.862 149.895 -90.9314 151.252 -243.449 -93.5169 -65.1097 -1170.35 PRESSAVG: 1396100 573.011 -97.585 -29.5802 -97.585 712.017 -82.991 -19.0071 -103.23 -1226.39 GPRESSAVG: 1396100 578.97 -95.593 -14.4961 -99.1909 705.056 -86.1504 -30.3091 -97.876 -1233.85 ENERGY: 1396100 6343.7664 12249.9553 5005.2655 245.5832 -113519.3697 1107.7403 2.6017 0.0000 35178.2630 -53386.1944 308.2101 -88564.4574 -53195.8090 308.2134 -12170.8349 -85.4197 455897.3976 19.5462 16.7257 SMD 1396200 -16.6494 -7.94676 -8.23713 0 0 -120.501 PRESSURE: 1396200 -11383.4 -354.923 38.8629 -354.923 -11142 -153.045 48.3011 -159.361 -13029.7 GPRESSURE: 1396200 623.114 -15.7209 -129.144 -270.767 1190.34 -138.681 5.7031 -210.96 -803.754 PRESSAVG: 1396200 681.352 -120.266 -47.8926 -120.266 575.659 -13.6614 -38.1438 -22.9732 -1191.95 GPRESSAVG: 1396200 676.129 -121.967 -56.1345 -126.009 570.518 -11.2843 -35.6723 -25.959 -1186.53 ENERGY: 1396200 6368.8326 12283.1832 5019.7781 248.6316 -113672.7391 1259.3276 0.9477 0.0000 35102.5876 -53389.4507 307.5470 -88492.0382 -53205.8512 308.1959 -11851.6713 336.5657 455004.6823 21.6883 20.0386 SMD 1396300 -16.7817 -7.93788 -8.09476 0 0 -170.305 PRESSURE: 1396300 -11635.6 -71.5734 -266.717 -71.5734 -11738.4 -445.023 -247.674 -463.866 -14226.2 GPRESSURE: 1396300 -79.995 -11.2103 -335.687 40.6685 353.481 -369.955 -172.061 -283.71 -2378.66 PRESSAVG: 1396300 488.863 -55.6434 -60.1102 -55.6434 831.602 16.6112 -45.2803 1.51573 -1323.47 GPRESSAVG: 1396300 491.467 -57.8115 -64.5666 -55.0751 838.195 8.66148 -39.0454 3.06536 -1313.45 ENERGY: 1396300 6440.6629 12209.7244 4997.8907 219.5701 -113199.2834 813.9284 1.9088 0.0000 35055.2270 -53460.3711 307.1321 -88515.5981 -53276.6953 308.4522 -12533.4146 -701.7252 456806.6994 -1.0012 5.4029 SMD 1396400 -16.857 -7.9324 -8.30746 0 0 -96.7628 PRESSURE: 1396400 -11697.4 -478.435 -79.3789 -478.435 -11941 -118.389 -66.5113 -125.839 -13388.3 GPRESSURE: 1396400 325.829 -297.313 -3.00877 -439.054 495.642 -9.61825 32.7851 103.402 -1082.32 PRESSAVG: 1396400 506.995 -176.762 -3.89308 -176.762 686.69 52.5553 9.23228 37.7148 -1284.6 GPRESSAVG: 1396400 510.605 -165.929 7.91047 -170.992 683.632 56.1338 9.5622 35.1025 -1280.17 ENERGY: 1396400 6327.3844 12209.4782 5000.0701 236.8306 -113514.3570 1062.0348 1.2990 0.0000 35184.0758 -53493.1840 308.2610 -88677.2598 -53305.6672 307.5601 -12342.2105 -86.9487 455660.5368 -30.3042 -28.6455 SMD 1396500 -16.8013 -7.70011 -8.16751 0 0 -145.727 PRESSURE: 1396500 -11705.3 -152.646 81.5956 -152.646 -11941.7 -58.0411 92.4445 -71.966 -13442 GPRESSURE: 1396500 592.281 -96.7225 206.775 -35.069 484.578 -137.277 75.8468 -30.8708 -1323.99 PRESSAVG: 1396500 538.606 -101.263 -56.4158 -101.263 778.918 28.397 -46.1802 17.0592 -1278.51 GPRESSAVG: 1396500 549.503 -105.436 -58.5236 -101.4 777.959 26.0639 -39.4382 23.0811 -1289 ENERGY: 1396500 6459.8485 12299.9283 5000.3049 235.5329 -114003.6926 1424.8508 2.2219 0.0000 35158.4951 -53422.5101 308.0369 -88581.0052 -53239.5015 308.1643 -12363.0068 -82.3758 454996.0643 13.0037 12.8188 SMD 1396600 -16.884 -7.57617 -8.40107 0 0 -64.9403 PRESSURE: 1396600 -11848 -17.7825 -301.215 -17.7825 -11265.9 -15.1284 -298.528 -28.1572 -13451.1 GPRESSURE: 1396600 527.821 26.264 -272.481 -144.358 655.243 -67.4228 -136.617 -283.945 -1360.24 PRESSAVG: 1396600 540.046 -106.48 -39.656 -106.48 742.279 92.1892 -33.2379 78.6374 -1304.61 GPRESSAVG: 1396600 525.842 -110.517 -42.3622 -110.702 735.798 76.0174 -35.7279 82.7874 -1308.97 ENERGY: 1396600 6357.3640 12206.2080 5023.8942 246.4163 -113385.4442 1105.5002 1.4417 0.0000 35082.7204 -53361.8994 307.3730 -88444.6198 -53179.6248 308.6052 -12188.3493 -59.0579 455626.2040 -7.4277 -15.7782 SMD 1396700 -17.2739 -7.85825 -8.25715 0 0 -115.282 PRESSURE: 1396700 -11963.9 -125.332 100.223 -125.332 -11117.7 99.811 108.472 90.9055 -13440.3 GPRESSURE: 1396700 583.488 159.494 -5.40162 -69.1557 1231.2 219.622 27.3601 65.3872 -1065.66 PRESSAVG: 1396700 327.105 -69.5175 204.702 -69.5175 725.36 -27.6326 206.855 -37.3492 -1138.21 GPRESSAVG: 1396700 331.68 -71.6879 201.249 -69.3146 733.349 -6.86712 199.742 -44.9456 -1133.53 ENERGY: 1396700 6333.5067 12234.7846 4986.4841 261.3870 -113529.6340 1187.8601 1.3642 0.0000 35214.1556 -53310.0917 308.5245 -88524.2473 -53128.3455 309.1806 -12173.9513 249.6774 455400.9179 -28.5812 -22.8322 SMD 1396800 -17.0813 -7.92557 -8.56782 0 0 -7.70514 PRESSURE: 1396800 -11909 -322.685 -148.778 -322.685 -11552.6 -66.5372 -135.794 -89.0247 -14024.7 GPRESSURE: 1396800 427.436 -242.08 -4.89425 -238.518 632.413 -294.658 -14.7752 41.1849 -1658.5 PRESSAVG: 1396800 590.815 -65.0291 131.51 -65.0291 755.37 74.7082 142.809 58.0808 -1247.68 GPRESSAVG: 1396800 582.851 -63.6422 137.343 -62.2771 757.495 75.1871 139.403 61.0297 -1250.83 ENERGY: 1396800 6434.4397 12212.0575 4948.0803 239.1426 -113369.1015 967.0837 2.1163 0.0000 35218.0406 -53348.1409 308.5586 -88566.1815 -53161.5334 309.4265 -12495.4284 -199.5490 455949.8450 32.8353 29.8395 SMD 1396900 -16.8994 -8.11428 -8.63996 0 -0 17.01 PRESSURE: 1396900 -11705.9 -261.666 79.4442 -261.666 -10619.8 187.322 89.8729 153.844 -13346 GPRESSURE: 1396900 687.7 -182.568 90.0608 -189.7 1352.19 34.7473 66.5273 166.53 -1017.52 PRESSAVG: 1396900 530.764 -124.847 171.811 -124.847 738.283 36.327 183.79 9.42229 -1313.99 GPRESSAVG: 1396900 532.313 -128.807 174.508 -133.414 739.906 33.4466 185.458 4.60817 -1307.9 ENERGY: 1396900 6344.5877 12299.9654 4980.2257 241.9649 -113887.3065 1443.2522 2.6853 0.0000 35244.7300 -53329.8953 308.7924 -88574.6253 -53138.2643 309.1205 -11890.5455 340.7896 455268.0984 -14.9797 -11.8943 SMD 1397000 -16.7469 -7.77255 -8.77221 0 -0 62.6055 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1397000 -11387 -155.194 197.705 -155.194 -11112.2 -123.957 203.851 -153.278 -13234 GPRESSURE: 1397000 585.448 -140.869 199.674 2.96411 1128.46 -52.6839 98.8739 -107.096 -1029.48 PRESSAVG: 1397000 595.903 -68.3639 192.619 -68.3639 717.197 23.7339 201.527 -6.43659 -1349.75 GPRESSAVG: 1397000 597.195 -58.5161 189.039 -65.2847 728.849 23.5556 207.574 -0.45721 -1339.65 TIMING: 1397000 CPU: 3161.17, 0.0228402/step Wall: 3161.17, 0.0228402/step, 37.1914 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1397000 6343.6115 12295.6517 5014.6604 255.3719 -113699.3689 1333.1642 2.5104 0.0000 35161.2749 -53293.1238 308.0612 -88454.3987 -53102.6638 309.1733 -11911.0645 228.1422 455973.7411 -12.2172 -4.5357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1397000 WRITING COORDINATES TO DCD FILE AT STEP 1397000 WRITING COORDINATES TO RESTART FILE AT STEP 1397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1397000 FINISHED WRITING RESTART VELOCITIES SMD 1397100 -16.9333 -8.00284 -9.12815 0 -0 185.91 PRESSURE: 1397100 -12366.1 -131.976 118.346 -131.976 -11879.3 305.374 115.477 277.146 -13799.4 GPRESSURE: 1397100 238.649 -22.0838 -0.259527 88.0453 624.134 346.233 0.798324 111.583 -1617.92 PRESSAVG: 1397100 601.319 -130.856 176.787 -130.856 723.219 128.452 178.641 99.096 -1313.8 GPRESSAVG: 1397100 599.161 -129.648 166.269 -127.338 710.412 117.11 173.345 113.61 -1319.72 ENERGY: 1397100 6386.7762 12225.2291 5013.5852 249.5773 -113545.3671 1172.0639 2.3703 0.0000 35196.9398 -53298.8254 308.3737 -88495.7652 -53116.4062 308.5699 -12681.6091 -251.7130 456577.2769 3.5799 -3.3814 SMD 1397200 -17.1458 -7.51396 -8.26624 0 0 -113.864 PRESSURE: 1397200 -11721.1 -107.421 9.83923 -107.421 -11927.7 -290.602 14.8131 -331.684 -13854.1 GPRESSURE: 1397200 675.763 -23.1743 155.557 -84.0284 459.36 80.9265 240.604 -337.321 -1483.97 PRESSAVG: 1397200 595.591 -120.018 136.804 -120.018 702.278 24.8033 139.063 -11.8589 -1345.25 GPRESSAVG: 1397200 607.823 -128.76 146.926 -122.995 703.974 39.7026 139.463 -28.8201 -1361.66 ENERGY: 1397200 6442.8473 12271.6054 5021.2765 237.8219 -113387.7281 991.5759 3.6930 0.0000 35057.5416 -53361.3665 307.1524 -88418.9081 -53177.6249 308.4118 -12500.9402 -116.2809 456387.1727 -15.7934 -16.6204 SMD 1397300 -16.6128 -7.46843 -8.67414 0 -0 27.4945 PRESSURE: 1397300 -11210.1 -322.889 -86.2918 -322.889 -11610.3 -318.915 -80.3944 -354.728 -13726.1 GPRESSURE: 1397300 875.358 -366.667 21.7591 -176.964 645.045 61.9469 119.712 -152.331 -1347.6 PRESSAVG: 1397300 724.318 -105.116 95.3202 -105.116 636.37 -52.0269 100.575 -93.4651 -1330.37 GPRESSAVG: 1397300 711.179 -95.2216 90.0177 -105.348 628.676 -55.1075 116.614 -91.7364 -1322 ENERGY: 1397300 6305.3792 12294.1185 4965.7431 238.1291 -113293.3285 1172.6125 3.8608 0.0000 34930.7141 -53382.7713 306.0412 -88313.4854 -53201.7988 307.7710 -12182.1755 57.6028 456558.8978 10.1068 5.9503 SMD 1397400 -16.9985 -7.1382 -8.94419 0 -0 120.959 PRESSURE: 1397400 -11766.7 -425.628 500.485 -425.628 -11990.2 -193.558 496.638 -224.287 -13278.1 GPRESSURE: 1397400 501.604 -335.427 379.301 -254.714 288.695 -103.647 411.167 64.1868 -1155.59 PRESSAVG: 1397400 675.058 -47.8736 49.1931 -47.8736 518.787 124.615 47.5077 92.2956 -1219.56 GPRESSAVG: 1397400 672.067 -43.0423 56.9435 -42.6936 519.965 110.929 26.0353 93.4425 -1221.82 ENERGY: 1397400 6337.4322 12204.0980 4969.1060 244.8480 -113560.7881 1194.1185 2.9544 0.0000 35224.8058 -53383.4253 308.6178 -88608.2311 -53199.0822 307.5576 -12345.0092 -121.7643 456378.5580 -8.5718 -9.9293 SMD 1397500 -17.4668 -7.20621 -8.4685 0 0 -44.6398 PRESSURE: 1397500 -11968.2 -44.0881 652.231 -44.0881 -11337.7 4.65858 654.438 -14.6159 -13206.3 GPRESSURE: 1397500 163.171 5.11378 451.753 -112.702 680.628 193.452 282.936 177.03 -1128.19 PRESSAVG: 1397500 585.19 -157.573 178.868 -157.573 662.423 -21.5533 179.065 -45.3775 -1220.3 GPRESSAVG: 1397500 596.598 -168.435 166.454 -159.01 663.016 -17.5343 185.666 -54.2866 -1232.71 ENERGY: 1397500 6449.3031 12134.4546 5009.5870 239.5089 -113498.4560 1211.7798 1.4550 0.0000 35069.5420 -53382.8258 307.2575 -88452.3678 -53196.1157 307.4754 -12170.7473 -94.7987 456407.6611 9.1038 8.9668 SMD 1397600 -16.9906 -7.32722 -8.78127 0 -0 63.6657 PRESSURE: 1397600 -11542.8 11.3943 485.062 11.3943 -11952.6 44.6703 486.993 29.2179 -13034 GPRESSURE: 1397600 578.901 -47.4714 252.089 31.6681 157.519 7.25738 207.851 68.6433 -1131.16 PRESSAVG: 1397600 609.931 -86.1721 168.92 -86.1721 448.804 34.3328 170.521 14.6967 -1070.09 GPRESSAVG: 1397600 618.929 -86.8422 174.681 -79.2171 448.536 38.1493 171.522 9.6963 -1064.14 ENERGY: 1397600 6343.4695 12063.1832 4960.6803 249.4244 -113358.6699 1093.4098 2.2946 0.0000 35279.8291 -53366.3791 309.0999 -88646.2081 -53182.7169 308.1888 -12176.4922 -131.5792 456245.1264 -3.7860 1.1094 SMD 1397700 -16.6105 -7.12973 -8.91881 0 -0 111.102 PRESSURE: 1397700 -11682.3 -41.019 1071.42 -41.019 -12269.2 454.497 1067.51 444.801 -13335.3 GPRESSURE: 1397700 712.853 -142.048 589.094 -0.709801 14.8203 254.76 778.098 167.656 -1455.15 PRESSAVG: 1397700 673.152 -74.2449 174.631 -74.2449 522.787 56.7955 173.843 46.1901 -1197.41 GPRESSAVG: 1397700 665.5 -76.2098 185.189 -79.5759 524.349 49.9971 174.459 57.1622 -1187.15 ENERGY: 1397700 6307.2096 12162.2709 5019.1290 241.6618 -113444.8184 1229.9373 1.9225 0.0000 35006.7363 -53475.9510 306.7073 -88482.6873 -53280.7953 307.8864 -12428.9280 -242.4938 455389.9925 -0.4907 0.8981 SMD 1397800 -17.0824 -7.01409 -9.19416 0 -0 206.407 PRESSURE: 1397800 -11753.4 -18.5379 77.8614 -18.5379 -11523.4 341.244 77.624 329.379 -12663 GPRESSURE: 1397800 596.614 -67.311 -57.18 -206.241 805.006 46.2022 -128.473 178.644 -744.318 PRESSAVG: 1397800 599.953 -48.7092 170.427 -48.7092 512.5 71.7356 167.358 59.8495 -1209.7 GPRESSAVG: 1397800 605.962 -42.672 158.879 -57.1633 515.688 83.147 173.441 54.736 -1215.57 ENERGY: 1397800 6361.5809 12159.8710 5025.6759 260.0018 -113806.1099 1225.8692 1.7174 0.0000 35302.2570 -53469.1367 309.2964 -88771.3937 -53281.9599 307.8717 -11979.8899 219.1005 455864.7306 -32.4156 -31.3059 SMD 1397900 -17.9111 -7.02033 -9.16959 0 -0 197.525 PRESSURE: 1397900 -10879.7 -36.3716 -212.048 -36.3716 -11713.8 341.179 -215.751 331.145 -13168.8 GPRESSURE: 1397900 1316.66 43.6265 -21.6944 33.8698 480.203 34.4778 175.825 99.1319 -952.999 PRESSAVG: 1397900 791.012 -102.752 136.332 -102.752 514.984 43.807 135.671 35.7144 -1231.3 GPRESSAVG: 1397900 782.448 -91.9463 143.034 -96.2287 514.025 44.0419 138.841 31.0373 -1228.39 ENERGY: 1397900 6359.0596 12233.4881 4977.4306 239.9966 -113898.1337 1363.6147 0.9030 0.0000 35228.2692 -53495.3718 308.6482 -88723.6411 -53308.6869 308.8933 -11920.8049 281.2895 455210.7272 24.8986 22.6941 SMD 1398000 -18.2127 -6.86434 -8.89314 0 -0 101.14 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1398000 -11092.8 19.4681 391.221 19.4681 -11994.8 168.657 401.653 153.773 -13449.5 GPRESSURE: 1398000 970.034 -131.799 497.895 -64.5885 288.496 124.903 314.784 144.752 -1523.5 PRESSAVG: 1398000 812.043 -102.333 258.793 -102.333 398.49 83.8157 260.21 74.5865 -1250.29 GPRESSAVG: 1398000 802.6 -114.027 253.239 -101.813 410.543 94.3188 254.16 85.2591 -1253.1 TIMING: 1398000 CPU: 3184.08, 0.0229068/step Wall: 3184.08, 0.0229068/step, 37.2936 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1398000 6418.2961 12127.2378 5052.8540 230.7451 -113522.6425 1102.6466 2.5024 0.0000 35103.9217 -53484.4387 307.5587 -88588.3604 -53298.6708 308.4178 -12179.0327 -88.3239 455870.8663 -13.2514 -13.3199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1398000 WRITING COORDINATES TO DCD FILE AT STEP 1398000 WRITING COORDINATES TO RESTART FILE AT STEP 1398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1398000 FINISHED WRITING RESTART VELOCITIES SMD 1398100 -18.1454 -6.82737 -8.84225 0 -0 83.1143 PRESSURE: 1398100 -10863.3 -28.3596 859.105 -28.3596 -12208.7 31.3414 874.25 11.3353 -13474.2 GPRESSURE: 1398100 1117.07 -54.7273 522.534 -42.2758 203.058 -49.9981 517.048 -100.884 -1460.32 PRESSAVG: 1398100 685.311 -121.865 255.152 -121.865 509.958 87.4065 268.34 70.965 -1204.18 GPRESSAVG: 1398100 690.694 -133.021 251.094 -114.214 503.18 70.7172 269.212 73.0812 -1200.72 ENERGY: 1398100 6389.7090 12130.6231 4969.4365 230.9218 -113394.1933 1073.8817 2.4929 0.0000 35199.9980 -53397.1303 308.4005 -88597.1283 -53214.9712 307.8112 -12182.0736 -46.7321 455419.8442 -2.9695 -2.2825 SMD 1398200 -18.0773 -6.89034 -8.54363 0 0 -20.9736 PRESSURE: 1398200 -11522.1 -222.402 288.449 -222.402 -12134.8 -227.24 305.551 -252.933 -13617.9 GPRESSURE: 1398200 416.77 -199.934 82.3426 -22.9846 148.968 -85.1145 260.513 -158.058 -1452.3 PRESSAVG: 1398200 746.99 -88.6016 110.389 -88.6016 502.909 2.64883 123.481 -23.0299 -1282.64 GPRESSAVG: 1398200 746.67 -85.1715 115.139 -99.4075 503.849 7.37953 128.08 -32.9052 -1283.06 ENERGY: 1398200 6415.4619 12287.8806 4963.0064 245.2170 -113767.8402 1223.9915 2.4577 0.0000 35110.0932 -53519.7317 307.6128 -88629.8250 -53337.2619 308.4943 -12424.9026 -295.5195 455141.5946 -10.9135 -10.8473 SMD 1398300 -18.0414 -6.96445 -8.81397 0 -0 72.5961 PRESSURE: 1398300 -11119.8 -75.0151 -216.292 -75.0151 -11977.7 -153.831 -202.56 -166.975 -14120.5 GPRESSURE: 1398300 869.711 -46.1018 -116.219 76.7682 528.41 -93.5192 -7.85984 54.3765 -1562.78 PRESSAVG: 1398300 792.771 -129.226 90.462 -129.226 519.431 -42.7886 103.829 -58.9942 -1336.2 GPRESSAVG: 1398300 795.8 -119.039 94.0541 -131.023 516.384 -41.1958 98.5217 -50.2374 -1331.66 ENERGY: 1398300 6515.6284 12202.7711 4971.7880 247.5135 -113654.3043 1270.2889 1.7056 0.0000 34923.1164 -53521.4924 305.9746 -88444.6088 -53333.6284 308.6113 -12406.0065 -54.8869 455741.8152 -7.9998 -6.4927 SMD 1398400 -17.365 -7.01157 -8.64066 0 -0 12.0409 PRESSURE: 1398400 -11233.1 40.8727 164.532 40.8727 -11364.9 -367.709 180.866 -374.542 -13566.7 GPRESSURE: 1398400 987.926 -105.212 121.236 -264.755 1184.15 -326.661 -11.1597 -359.243 -1270.79 PRESSAVG: 1398400 783.973 -195.934 66.8355 -195.934 480.136 -49.3488 84.436 -63.1552 -1406.23 GPRESSAVG: 1398400 787.267 -207.422 69.8075 -191.636 478.013 -49.2519 76.3292 -65.0832 -1406.05 ENERGY: 1398400 6393.0855 12065.7731 4993.3786 252.6293 -113543.4678 1307.3922 1.8946 0.0000 35098.1796 -53431.1350 307.5084 -88529.3146 -53244.2716 307.7024 -12054.8940 300.4312 455740.2847 -47.3749 -46.9243 SMD 1398500 -17.046 -7.5497 -9.19983 0 -0 205.945 PRESSURE: 1398500 -11507.8 -307.041 178.529 -307.041 -12411 94.0101 182.668 88.4796 -13673.2 GPRESSURE: 1398500 535.766 -377.875 104.43 -390.344 302.21 172.234 48.1919 35.9537 -1395.76 PRESSAVG: 1398500 786.397 -131.273 67.6213 -131.273 474.831 -21.4291 79.2677 -26.5656 -1265.67 GPRESSAVG: 1398500 786.963 -127.25 67.1997 -132.7 474.382 -26.4604 83.5538 -24.431 -1270.21 ENERGY: 1398500 6358.2267 12346.4639 4975.0850 242.4315 -113417.3979 1043.3099 1.3617 0.0000 35084.1768 -53366.3424 307.3857 -88450.5192 -53181.8775 308.1072 -12530.6749 -185.9287 455173.2998 -1.4817 -2.9556 SMD 1398600 -17.0004 -7.94083 -9.07956 0 -0 163.817 PRESSURE: 1398600 -12066.7 -54.0185 219.829 -54.0185 -12274.5 -91.1268 222.669 -98.6581 -14102.7 GPRESSURE: 1398600 285.902 -223.803 241.656 -148.537 181.723 -132.195 132.413 -177.709 -1893.26 PRESSAVG: 1398600 817.221 -99.5934 179.105 -99.5934 528.882 39.67 181.871 29.4451 -1278.18 GPRESSAVG: 1398600 817.318 -89.1708 171.756 -104.826 518.839 38.9083 183.357 31.898 -1275.72 ENERGY: 1398600 6344.3091 12227.2388 4924.1832 251.9124 -113320.4249 947.0031 0.8608 0.0000 35286.2963 -53338.6212 309.1566 -88624.9175 -53151.3635 308.8083 -12814.6503 -475.2105 455748.3628 22.6423 20.1469 SMD 1398700 -16.7126 -7.37907 -8.50861 0 0 -34.876 PRESSURE: 1398700 -11451.6 -144.51 249.235 -144.51 -11535.8 -112.248 257.318 -130.551 -12903.7 GPRESSURE: 1398700 819.344 -46.3205 131.308 -105.248 695.328 -203.229 117.711 -31.1903 -949.135 PRESSAVG: 1398700 736.735 -128.087 205.502 -128.087 570.372 21.0888 210.166 4.34033 -1196.83 GPRESSAVG: 1398700 733.717 -119.224 202.65 -127.374 570.727 25.4282 216.665 0.386923 -1195.38 ENERGY: 1398700 6348.0999 12233.1817 4935.5096 267.1611 -113286.3971 1120.6291 1.9972 0.0000 35039.7655 -53340.0531 306.9966 -88379.8186 -53149.3910 307.7710 -11963.6783 188.5120 454095.0669 36.7588 36.3542 SMD 1398800 -17.1938 -7.40057 -8.42929 0 0 -62.779 PRESSURE: 1398800 -11718.3 -152.632 390.456 -152.632 -11478.2 551.898 406.384 536.896 -13602.5 GPRESSURE: 1398800 622.952 -14.6829 158.453 54.6956 691.125 348.329 -59.347 59.491 -1344.05 PRESSAVG: 1398800 631.397 -39.2427 117.456 -39.2427 518.584 9.14718 128.773 -8.65042 -1169.38 GPRESSAVG: 1398800 635.03 -53.5895 128.28 -34.7267 530.79 16.2775 120.004 -5.6514 -1178.08 ENERGY: 1398800 6407.8094 12249.6000 4973.4894 250.7785 -113344.9174 1199.1336 2.2212 0.0000 34950.2500 -53311.6354 306.2124 -88261.8854 -53128.9030 307.9190 -12266.3502 -9.9915 454381.8204 -6.4657 -4.0863 SMD 1398900 -17.3995 -6.87227 -8.63147 0 -0 7.10946 PRESSURE: 1398900 -12264.2 40.4271 98.9965 40.4271 -12213 272.837 113.69 251.727 -13165.4 GPRESSURE: 1398900 434.676 46.9888 157.777 82.6363 236.836 117.917 1.03272 -26.6265 -872.755 PRESSAVG: 1398900 623.98 -53.6831 109.743 -53.6831 620.853 58.0224 125.333 39.122 -1224.18 GPRESSAVG: 1398900 626.925 -55.8499 100.487 -46.0439 625.145 50.1089 128.976 24.5347 -1219.39 ENERGY: 1398900 6283.9529 12070.7348 4937.2993 258.6409 -113129.5957 915.8834 2.0775 0.0000 35242.0586 -53418.9482 308.7690 -88661.0068 -53233.1302 307.7995 -12547.5564 -67.0811 454486.7584 6.8831 10.8919 SMD 1399000 -17.249 -7.02071 -8.65012 0 -0 13.2412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1399000 -12145.2 39.5343 263.28 39.5343 -11683.4 224.661 273.02 203.246 -12886.2 GPRESSURE: 1399000 582.845 76.5925 199.917 -70.8953 857.14 193.104 -79.5836 83.7475 -819.991 PRESSAVG: 1399000 583.212 77.4497 190.971 77.4497 578.021 65.0278 204.6 42.2504 -1093.99 GPRESSAVG: 1399000 581.809 79.7217 195.146 62.7015 573.077 65.5491 204.127 61.406 -1089.35 TIMING: 1399000 CPU: 3207.01, 0.0229296/step Wall: 3207.01, 0.0229296/step, 37.3242 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1399000 6336.0052 12222.0598 5013.6901 246.1263 -113391.0442 1215.4157 1.8522 0.0000 34981.5628 -53374.3321 306.4867 -88355.8949 -53182.6337 307.8119 -12238.2824 206.6649 453742.3525 22.4150 21.8460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1399000 WRITING COORDINATES TO DCD FILE AT STEP 1399000 WRITING COORDINATES TO RESTART FILE AT STEP 1399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1399000 FINISHED WRITING RESTART VELOCITIES SMD 1399100 -16.5473 -7.51548 -8.87129 0 -0 89.7273 PRESSURE: 1399100 -12265.8 -65.8387 232.513 -65.8387 -11773.6 52.7663 240.419 46.1667 -12924.1 GPRESSURE: 1399100 694.398 -173.042 142.611 -136.513 958.974 -151.272 -43.0896 -190.3 -691.266 PRESSAVG: 1399100 631.125 8.48736 77.9456 8.48736 532.903 -21.4024 85.5073 -38.7109 -1164.69 GPRESSAVG: 1399100 628.905 6.33576 79.1325 19.7625 535.667 -15.1703 86.4295 -42.5005 -1174.15 ENERGY: 1399100 6374.1243 12201.3027 4983.7798 248.1757 -113376.6173 1155.9692 0.8641 0.0000 35068.1095 -53344.2920 307.2450 -88412.4015 -53156.7134 307.6200 -12321.1630 320.7019 453443.9670 -0.2202 -3.1914 SMD 1399200 -16.5644 -7.23892 -8.52517 0 0 -30.8577 PRESSURE: 1399200 -12017.9 381.528 -193.972 381.528 -12056 328.111 -179.725 317.047 -13652.8 GPRESSURE: 1399200 531.974 88.9213 -124.046 223.889 326.211 89.3692 -109.573 41.1084 -1578.49 PRESSAVG: 1399200 684.748 53.5784 131.232 53.5784 566.991 57.0955 145.632 49.0296 -1264.23 GPRESSAVG: 1399200 681.154 51.3332 131.968 55.2262 565.473 40.8254 152.94 41.2651 -1262.95 ENERGY: 1399200 6359.5538 12176.6258 4997.9823 245.4590 -113386.8678 1064.7461 1.1567 0.0000 35213.1273 -53328.2167 308.5155 -88541.3440 -53136.5091 308.3230 -12575.5874 -240.1002 454558.6487 -4.1631 -5.4410 LDB: ============= START OF LOAD BALANCING ============== 3219.22 LDB: ============== END OF LOAD BALANCING =============== 3219.22 SMD 1399300 -16.6715 -6.97676 -8.67374 0 -0 20.4073 PRESSURE: 1399300 -11817 169.866 283.539 169.866 -11707.9 1.0997 304.23 -14.3609 -13094.4 GPRESSURE: 1399300 520.947 57.7067 199.893 63.2666 481.828 -80.8132 98.0378 -231.161 -974.176 PRESSAVG: 1399300 685.012 64.5941 122.811 64.5941 453.605 14.6196 140.076 6.76859 -1176.87 GPRESSAVG: 1399300 680.382 67.9702 118.871 53.9416 440.974 17.3279 134.092 15.1319 -1167.07 ENERGY: 1399300 6377.1945 12140.1102 4949.0272 261.1858 -113547.9760 1113.6424 3.3753 0.0000 35392.4414 -53310.9993 310.0866 -88703.4407 -53122.1305 308.6667 -12206.4532 9.5329 455123.5548 -12.7518 -15.2395 LDB: ============= START OF LOAD BALANCING ============== 3221.51 LDB: TIME 3221.51 LOAD: AVG 1.50334 MAX 1.54846 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2234 LDB: TIME 3221.51 LOAD: AVG 1.50334 MAX 1.54846 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2234 LDB: ============== END OF LOAD BALANCING =============== 3221.52 SMD 1399400 -16.3161 -7.10255 -8.76205 0 -0 50.7363 PRESSURE: 1399400 -11290.7 -81.3412 351.097 -81.3412 -11924 193.33 369.785 179.015 -13957.1 GPRESSURE: 1399400 448.036 -289.026 89.6513 -101.637 488.746 165.485 157.063 206.552 -1836.98 PRESSAVG: 1399400 718.699 29.1781 180.62 29.1781 546.59 68.5057 199.783 50.5516 -1237.26 GPRESSAVG: 1399400 715.214 29.2943 175.415 34.5008 560.76 77.0554 207.342 43.4535 -1245.67 ENERGY: 1399400 6425.0196 12182.5934 4972.9736 258.4620 -113359.6219 1096.7170 2.9314 0.0000 35174.6257 -53246.2993 308.1782 -88420.9250 -53063.2321 308.6054 -12390.5890 -300.0645 455774.2305 9.3420 10.1003 SMD 1399500 -16.9277 -7.06391 -8.75812 0 -0 49.0253 PRESSURE: 1399500 -10756.6 18.3587 142.31 18.3587 -11510.2 5.63656 162.612 -15.6617 -12959.8 GPRESSURE: 1399500 1037.67 -49.4207 264.422 -77.0637 769.642 22.7567 -0.526011 -184.865 -867.778 PRESSAVG: 1399500 678.206 -50.5159 147.134 -50.5159 544.541 14.1512 165.113 -5.30447 -1242.08 GPRESSAVG: 1399500 691.831 -47.5488 156.249 -49.5045 545.734 12.973 157.39 -0.736835 -1237.44 ENERGY: 1399500 6378.7770 12230.7871 5006.3226 242.5349 -113857.3401 1495.5442 2.4949 0.0000 35175.0680 -53325.8114 308.1821 -88500.8794 -53143.2180 308.2242 -11742.1902 313.1766 454761.0744 -6.4430 0.0419 SMD 1399600 -17.1855 -6.90282 -8.92844 0 -0 107.844 PRESSURE: 1399600 -11138.1 -68.9465 181.795 -68.9465 -11613 -40.7213 190.68 -68.0135 -13593.3 GPRESSURE: 1399600 782.257 -91.3877 158.7 -178.59 534.819 -1.40577 279.985 -0.885062 -1307.97 PRESSAVG: 1399600 698.799 -56.1377 123.605 -56.1377 536.574 -91.7482 138.909 -115.989 -1249.37 GPRESSAVG: 1399600 700.523 -59.0967 118.631 -55.2737 533.71 -89.0412 141.677 -127.215 -1250.24 ENERGY: 1399600 6333.7180 12284.1405 4966.2660 235.8074 -113362.2283 1000.2799 1.8293 0.0000 35210.3860 -53329.8013 308.4915 -88540.1873 -53138.2952 308.6355 -12114.7874 3.0354 455600.5906 -4.6648 -5.3346 SMD 1399700 -16.6649 -7.26914 -9.01062 0 -0 136.046 PRESSURE: 1399700 -11758.6 233.123 208.761 233.123 -12364.5 311.078 208.643 295.746 -13703 GPRESSURE: 1399700 532.475 65.8006 171.764 -17.1241 442.494 357.827 216.792 111.167 -1362.41 PRESSAVG: 1399700 808.601 -29.0369 61.1471 -29.0369 482.383 15.921 66.3433 -5.1738 -1274.02 GPRESSAVG: 1399700 806.749 -30.2897 55.4484 -24.0546 487.661 10.7267 63.0898 2.59968 -1270.28 ENERGY: 1399700 6394.4053 12170.7807 5017.7620 242.0792 -113895.1672 1335.1588 0.5035 0.0000 35333.0912 -53401.3865 309.5666 -88734.4776 -53214.2741 308.9922 -12608.7197 -129.1480 454898.8626 5.6544 8.0428 SMD 1399800 -16.5577 -7.31808 -8.8221 0 -0 70.2084 PRESSURE: 1399800 -11254.6 0.0841507 -84.9479 0.0841506 -12270.1 -59.3939 -83.1433 -67.249 -13152.4 GPRESSURE: 1399800 636.923 -0.762573 -9.73514 -49.1577 345.641 6.21987 -79.4049 -30.9572 -1194.25 PRESSAVG: 1399800 804.281 -59.9547 157.239 -59.9547 427.828 7.00366 156.173 -5.289 -1171.1 GPRESSAVG: 1399800 803.025 -62.9634 161.643 -63.4106 419.408 14.7147 156.646 3.34392 -1169.28 ENERGY: 1399800 6364.0692 12206.3113 5002.8920 243.5251 -113738.3523 1177.1599 0.2923 0.0000 35234.3539 -53509.7486 308.7015 -88744.1025 -53323.4029 308.4567 -12225.7202 -70.5605 456766.6976 20.3371 17.7187 SMD 1399900 -16.3694 -7.63047 -8.66773 0 -0 16.2325 PRESSURE: 1399900 -11290 7.83547 -53.3022 7.83547 -12724.2 43.8719 -48.7805 29.5709 -13548.6 GPRESSURE: 1399900 759.043 123.386 48.5012 -115.041 169.448 139.906 245.317 164.899 -1422.08 PRESSAVG: 1399900 780.172 -4.38587 28.4333 -4.38587 358.801 -38.1376 31.1801 -48.7791 -1146.76 GPRESSAVG: 1399900 774.262 -0.428744 28.4017 -12.502 354.763 -36.5197 34.7627 -51.9762 -1150.01 ENERGY: 1399900 6416.4846 12134.6350 4973.2102 235.8958 -113390.3621 1144.7792 0.7501 0.0000 34965.3321 -53519.2752 306.3445 -88484.6073 -53334.6187 307.7651 -12520.9387 -164.5309 456445.3111 -2.5958 -6.9940 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1400000 -16.2566 -7.3713 -8.54819 0 0 -25.6415 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1400000 -11677.2 -18.8623 -43.8297 -18.8623 -12270.8 -369.43 -38.2126 -381.535 -13907.4 GPRESSURE: 1400000 578.669 123.647 214.317 101.134 271.643 -62.4193 163.619 142.589 -1585.47 PRESSAVG: 1400000 836.783 18.6197 81.9305 18.6197 403.7 55.5383 83.613 40.4021 -1236.23 GPRESSAVG: 1400000 835.331 19.8783 79.2522 25.2322 412.337 52.9544 90.0228 42.495 -1237.41 TIMING: 1400000 CPU: 3229.88, 0.0228651/step Wall: 3229.88, 0.0228651/step, 37.2129 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400000 6479.4907 12243.4266 4979.5852 230.7691 -113667.7744 1283.1537 0.8424 0.0000 34968.2259 -53482.2807 306.3698 -88450.5066 -53294.6088 307.2751 -12618.4575 -245.0541 455836.7675 1.4190 3.4196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400000 WRITING COORDINATES TO DCD FILE AT STEP 1400000 WRITING COORDINATES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART VELOCITIES SMD 1400100 -16.453 -7.26183 -8.45441 0 0 -58.566 PRESSURE: 1400100 -11916.9 109.171 -78.8939 109.171 -11713.6 -145.446 -66.2915 -159.236 -13014.2 GPRESSURE: 1400100 295.753 310.197 33.5064 35.323 357.786 -23.2655 48.5859 129.566 -1280.08 PRESSAVG: 1400100 790.272 63.1784 8.92272 63.1784 455.772 60.99 16.2262 48.7642 -1176.87 GPRESSAVG: 1400100 792.379 61.4361 16.9257 58.1509 451.337 55.7133 4.53488 54.5705 -1185.31 ENERGY: 1400100 6420.7941 12303.9651 4967.0994 259.1972 -113467.9537 1012.9653 1.1777 0.0000 35043.2438 -53459.5112 307.0271 -88502.7550 -53273.8620 308.1873 -12214.8977 -208.8471 456051.0109 23.0568 19.4674 SMD 1400200 -16.0952 -7.45336 -8.5184 0 0 -36.684 PRESSURE: 1400200 -11245.3 152.603 131.009 152.603 -11550.4 -103.495 146.14 -118.708 -13265.7 GPRESSURE: 1400200 1138.24 132.884 94.5774 -13.7407 844.389 19.5905 236.246 5.69313 -1406.95 PRESSAVG: 1400200 719.185 148.396 32.8503 148.396 530.131 118.245 49.0957 104.075 -1227.51 GPRESSAVG: 1400200 723.356 137.999 25.2292 139.343 530.991 119.557 61.3682 102.724 -1222.09 ENERGY: 1400200 6381.2300 12221.7673 5028.6367 227.0203 -113677.9115 1339.9182 1.6793 0.0000 34993.9431 -53483.7167 306.5952 -88477.6597 -53299.2839 308.3908 -12020.4801 191.8953 455521.2929 7.2671 10.7538 SMD 1400300 -16.6963 -7.45926 -8.5422 0 0 -28.7638 PRESSURE: 1400300 -11353 -140.945 115.949 -140.945 -12343.5 41.244 125.962 21.1016 -13489.3 GPRESSURE: 1400300 652.824 -235.098 335.216 -218.6 268.702 233.824 332.242 115.419 -1694.58 PRESSAVG: 1400300 819.652 41.2612 103.156 41.2612 510.967 53.448 115.394 35.2085 -1304.83 GPRESSAVG: 1400300 816.243 52.5024 100.727 47.492 519.899 56.6909 118.914 22.2818 -1303.97 ENERGY: 1400300 6423.9396 12194.7338 4968.3081 241.8269 -113696.6290 1286.5052 2.1768 0.0000 35083.5844 -53495.5542 307.3805 -88579.1386 -53309.8110 308.3965 -12395.2725 -257.6858 456010.1307 8.5955 10.7240 SMD 1400400 -16.5542 -7.71213 -8.85652 0 -0 80.082 PRESSURE: 1400400 -11309.9 471.484 203.968 471.484 -11435.3 52.3767 207.571 37.0813 -12943.3 GPRESSURE: 1400400 763.885 257.068 349.391 120.14 900.739 24.7908 330.673 296.174 -1173.69 PRESSAVG: 1400400 756.202 56.2101 174.172 56.2101 524.674 31.6319 178.018 13.7851 -1358.32 GPRESSAVG: 1400400 751.359 51.4576 181.386 68.8778 515.381 27.3186 163.141 17.7439 -1358.82 ENERGY: 1400400 6293.4754 12142.3091 4963.2315 256.8303 -113333.9042 1083.3262 1.1461 0.0000 35108.3794 -53485.2062 307.5978 -88593.5856 -53292.3636 307.2789 -11896.1658 163.6459 455969.3936 -25.8147 -30.6935 SMD 1400500 -16.7105 -7.60346 -8.62639 0 0 -0.212955 PRESSURE: 1400500 -11924.4 505.276 18.4187 505.276 -12148.9 -45.7045 32.2589 -57.8103 -13368 GPRESSURE: 1400500 550.391 35.1694 -41.1435 116.324 372.96 -39.226 201.043 -91.7662 -1494.38 PRESSAVG: 1400500 807.62 84.9125 70.5149 84.9125 389.952 44.3925 79.0638 32.9908 -1127.8 GPRESSAVG: 1400500 818.236 92.1396 72.4083 62.4149 389.927 37.083 86.4203 43.3735 -1129.11 ENERGY: 1400500 6426.9287 12076.1800 4951.5294 242.2543 -113142.7786 951.7489 1.8832 0.0000 35033.1319 -53459.1221 306.9385 -88492.2540 -53272.7397 307.5075 -12480.4205 -190.3444 456762.2205 23.2588 26.3525 SMD 1400600 -16.536 -8.07149 -8.73811 0 -0 38.2528 PRESSURE: 1400600 -10224.5 -151.979 -79.9928 -151.979 -11962.1 -68.3282 -72.8474 -82.5311 -12891.7 GPRESSURE: 1400600 1390.74 -249.695 -10.9422 -106.168 565.244 1.90014 -189.943 -247.374 -853.184 PRESSAVG: 1400600 867.921 -20.7183 28.2331 -20.7183 334.877 38.6471 39.1741 25.5172 -1299.46 GPRESSAVG: 1400600 862.561 -24.2803 24.1901 -2.39653 337.762 38.452 44.015 20.465 -1298.52 ENERGY: 1400600 6379.9990 12302.7667 4996.5084 258.2019 -113699.7725 1368.1300 2.1709 0.0000 35005.8918 -53386.1039 306.6999 -88391.9957 -53200.6869 306.9565 -11692.7694 367.5992 454566.2300 -32.2216 -32.7327 SMD 1400700 -16.3207 -7.85118 -8.37742 0 0 -87.3985 PRESSURE: 1400700 -11057.2 446.172 318.74 446.172 -11583.8 -211.474 330.47 -223.307 -13252.5 GPRESSURE: 1400700 1055.78 251.137 292.289 208.653 718.124 -46.9188 151.658 -304.016 -1259.94 PRESSAVG: 1400700 870.493 -74.2726 65.8975 -74.2726 311.158 62.0073 75.0996 49.296 -1167.65 GPRESSAVG: 1400700 868.229 -70.8229 70.2119 -72.1511 307.513 60.2199 61.4467 45.176 -1164.37 ENERGY: 1400700 6365.1170 12179.4193 5023.0310 243.8031 -113822.4903 1457.3903 2.4044 0.0000 35125.6834 -53425.6417 307.7494 -88551.3251 -53240.2450 308.4711 -11964.5223 171.3214 455119.0453 4.6686 3.7908 SMD 1400800 -16.5057 -8.06471 -8.53177 0 0 -34.1235 PRESSURE: 1400800 -11745.8 435.513 470.162 435.513 -12154.2 46.1008 476.116 28.7391 -12698.7 GPRESSURE: 1400800 688.135 290.477 318.16 243.613 254.937 -40.0895 297.46 -63.7123 -729.236 PRESSAVG: 1400800 769.648 80.398 107.836 80.398 386.493 104.245 116.654 91.2425 -1168.8 GPRESSAVG: 1400800 781.082 79.5526 102.97 81.6049 385.405 113.166 111.15 92.4858 -1167.98 ENERGY: 1400800 6341.7955 12238.7043 5014.5429 250.7861 -113864.1233 1350.1510 3.1222 0.0000 35267.6333 -53397.3879 308.9931 -88665.0212 -53211.9336 308.4626 -12199.5726 71.2786 455014.2237 -4.2204 -0.4967 SMD 1400900 -16.5428 -8.17357 -8.57603 0 0 -19.0966 PRESSURE: 1400900 -11828.8 -175.355 674.126 -175.355 -12152.9 134.987 687.637 117.639 -13716.6 GPRESSURE: 1400900 418.079 -60.5311 439.619 -291.21 107.376 96.2152 218.652 8.35372 -1666.66 PRESSAVG: 1400900 833.107 18.3607 118.425 18.3607 435.089 31.1153 130.244 12.034 -1242.85 GPRESSAVG: 1400900 824.154 15.4278 122.836 15.606 442.981 27.0284 133.727 3.2636 -1243.15 ENERGY: 1400900 6381.8965 12258.1332 5020.9676 244.2944 -113251.3763 890.1233 2.0973 0.0000 35047.1103 -53406.7536 307.0610 -88453.8639 -53214.4647 307.9153 -12566.0887 -380.4004 455293.2481 8.4486 7.9956 SMD 1401000 -16.2231 -7.81724 -8.17507 0 0 -158.735 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1401000 -11616.5 185.216 674.969 185.216 -12464.5 155.14 693.098 138.224 -13502.2 GPRESSURE: 1401000 527.217 187.567 371.995 161.469 -6.47602 98.3565 413.181 -35.1503 -1610.08 PRESSAVG: 1401000 763.64 11.7398 157.882 11.7398 403.039 -0.071925 171.257 -15.6529 -1079.6 GPRESSAVG: 1401000 755.02 13.1996 152.915 13.0157 394.523 9.49777 177.582 -8.29365 -1081.21 TIMING: 1401000 CPU: 3252.74, 0.0228599/step Wall: 3252.74, 0.0228599/step, 37.1982 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1401000 6388.1876 12164.1431 4966.5726 243.8490 -113457.4547 1188.9230 2.3133 0.0000 35130.1544 -53373.3117 307.7886 -88503.4662 -53186.2441 307.9421 -12527.7199 -363.1130 455216.7592 29.0263 22.7789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1401000 WRITING COORDINATES TO DCD FILE AT STEP 1401000 WRITING COORDINATES TO RESTART FILE AT STEP 1401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1401000 FINISHED WRITING RESTART VELOCITIES SMD 1401100 -16.4667 -7.86891 -8.77419 0 -0 49.0475 PRESSURE: 1401100 -11319.6 297.597 377.19 297.597 -11843.3 388.674 395.021 370.414 -12639.9 GPRESSURE: 1401100 883.197 97.2877 302.448 50.888 610.277 305.939 441.099 89.3589 -529.513 PRESSAVG: 1401100 659.13 57.7761 119.535 57.7761 403.553 103.158 137.565 83.008 -1170.27 GPRESSAVG: 1401100 664.88 51.1805 114.962 49.688 408.075 95.1569 138.897 87.5089 -1168.28 ENERGY: 1401100 6384.3464 12243.2071 4939.5599 244.5428 -113608.7455 1322.3917 3.0396 0.0000 34969.2300 -53502.4281 306.3786 -88471.6581 -53326.0679 307.5926 -11934.2726 321.3200 455487.7813 -35.8635 -31.7732 SMD 1401200 -15.8802 -7.33225 -9.08326 0 -0 156.071 PRESSURE: 1401200 -10608.1 -23.0964 32.7958 -23.0964 -11890.9 384.671 47.3644 357.584 -13018.6 GPRESSURE: 1401200 1314.73 -63.4669 -67.2462 -225.696 415.018 197.847 138.305 198.637 -1044.59 PRESSAVG: 1401200 720.562 43.5003 115.198 43.5003 346.503 174.048 129.042 157.051 -1014.28 GPRESSAVG: 1401200 728.7 31.6326 114.92 56.1468 338.707 180.897 134.211 148.361 -1019.61 ENERGY: 1401200 6392.7039 12206.2582 4972.7731 262.5795 -113650.2855 1285.8946 3.5022 0.0000 35042.0675 -53484.5065 307.0168 -88526.5740 -53299.7414 307.3628 -11839.1977 228.3847 455616.1428 17.5962 15.9330 SMD 1401300 -16.48 -7.72173 -8.74391 0 -0 37.8342 PRESSURE: 1401300 -11050.3 -79.123 180.244 -79.123 -11619.3 220.67 191.338 203.202 -12800.3 GPRESSURE: 1401300 998.521 -200.085 64.6914 -251.133 569.575 205.359 157.864 237.168 -725.844 PRESSAVG: 1401300 688.838 5.20348 64.1861 5.20348 397.84 160.79 76.6424 138.156 -1052.39 GPRESSAVG: 1401300 699.047 15.3729 80.8236 -4.90533 397.681 147.163 71.9258 143.452 -1056.45 ENERGY: 1401300 6324.2082 12202.7725 5039.1029 249.9894 -113479.8911 1239.7643 1.7138 0.0000 35024.9655 -53397.3746 306.8670 -88422.3400 -53208.9841 308.0124 -11823.3385 280.7507 455949.6648 11.4284 13.4265 SMD 1401400 -16.5047 -7.36337 -8.12996 0 0 -175.795 PRESSURE: 1401400 -11929.3 315.044 434.303 315.044 -11863.7 -53.361 449.537 -73.1673 -12912.9 GPRESSURE: 1401400 412.805 206.042 362.126 286.956 491.01 -96.41 329.521 -194.049 -795.419 PRESSAVG: 1401400 652.841 11.4692 103.866 11.4692 542.054 79.2277 117.835 60.5049 -1210.79 GPRESSAVG: 1401400 644.619 12.2735 98.3823 22.3646 554.933 88.5932 117.939 52.1311 -1203.76 ENERGY: 1401400 6374.0153 12359.4747 4954.5608 243.9519 -113721.8616 1255.0142 2.2507 0.0000 35090.1456 -53442.4483 307.4380 -88532.5939 -53246.9072 307.8202 -12235.2745 36.1319 455179.3715 -5.2999 -1.4024 SMD 1401500 -16.1553 -7.8985 -7.91021 0 0 -252.483 PRESSURE: 1401500 -12066.8 225.859 8.23215 225.859 -11876.1 150.683 26.5334 128.118 -12811.7 GPRESSURE: 1401500 335.248 179.958 48.1039 67.0215 520.748 116.043 -17.9154 -22.672 -814.725 PRESSAVG: 1401500 575.6 126.612 84.0076 126.612 721.268 126.166 99.524 106.203 -1211.57 GPRESSAVG: 1401500 575.46 131.244 76.9641 117.029 709.633 126.065 109.219 115.934 -1206.46 ENERGY: 1401500 6327.7966 12434.7854 4924.6957 252.1612 -113669.7161 1241.5252 2.2939 0.0000 35074.2336 -53412.2245 307.2986 -88486.4581 -53228.3065 308.0564 -12251.5640 13.7571 455190.1579 28.4321 26.2104 SMD 1401600 -16.5982 -8.25724 -7.98104 0 0 -228.226 PRESSURE: 1401600 -11869.9 -262.207 240.385 -262.207 -11608.5 302.489 256.859 284.147 -12660.5 GPRESSURE: 1401600 637.148 -121.617 154.556 75.9378 844.107 185.086 133.847 144.074 -697.016 PRESSAVG: 1401600 628.661 7.01555 191.4 7.01555 503.445 165.331 208.726 143.456 -1146.69 GPRESSAVG: 1401600 626.225 14.7391 186.745 16.4885 511.027 169.94 197.3 135.058 -1145.66 ENERGY: 1401600 6358.9935 12259.1579 4979.7501 249.0607 -113344.2870 1147.9373 1.3406 0.0000 34977.0801 -53370.9668 306.4474 -88348.0469 -53183.1511 307.6464 -12046.3347 261.4128 455457.6149 -4.8622 -2.8033 SMD 1401700 -16.2381 -7.92585 -7.94017 0 0 -242.771 PRESSURE: 1401700 -11938.7 -115.716 274.997 -115.716 -12141 69.2931 294.343 52.8203 -13473.1 GPRESSURE: 1401700 481.916 65.6206 71.6628 33.5469 370.574 82.7549 88.4442 108.124 -1354.29 PRESSAVG: 1401700 437.452 56.1367 176.33 56.1367 662.785 44.3847 195.195 27.133 -1128.59 GPRESSAVG: 1401700 442.329 40.8361 176.607 48.297 660.299 32.3701 198.996 31.7773 -1134 ENERGY: 1401700 6454.2286 12135.7967 4999.1634 237.8388 -113396.7231 1098.0791 1.5380 0.0000 35098.8322 -53371.2463 307.5141 -88470.0785 -53179.1593 307.7539 -12517.5819 -167.2660 455271.6883 -9.4508 -10.4586 SMD 1401800 -16.2659 -7.45052 -7.68072 0 0 -333.251 PRESSURE: 1401800 -11629 -57.8611 -170.14 -57.8611 -12182.3 267.407 -151.474 251.047 -13604.6 GPRESSURE: 1401800 395.876 -127.244 -227.879 -58.7994 162.626 222.465 -86.6284 3.3945 -1684.32 PRESSAVG: 1401800 631.425 36.7544 69.3905 36.7544 597.493 76.3265 87.8795 60.3222 -1207.64 GPRESSAVG: 1401800 618.852 40.5541 81.4645 26.7552 586.986 76.2952 80.1596 63.8879 -1202.42 ENERGY: 1401800 6408.8448 12266.8519 5008.3813 249.1431 -113252.3277 965.1795 2.0289 0.0000 34997.0783 -53354.8199 306.6226 -88351.8981 -53166.6809 307.5422 -12471.9377 -375.2741 455413.5117 7.0931 1.1401 SMD 1401900 -16.3555 -7.56022 -8.48778 0 0 -53.2265 PRESSURE: 1401900 -11449.6 464.503 240.075 464.503 -11404.5 292.419 248.922 275.287 -12851.8 GPRESSURE: 1401900 733.714 213.586 254.888 247.65 675.424 138.084 312.33 174.876 -966.444 PRESSAVG: 1401900 541.51 103.16 61.5181 103.16 746.448 28.0039 75.9291 12.0616 -1222.48 GPRESSAVG: 1401900 543.414 96.1885 54.2512 107.822 742.592 32.6257 90.2062 4.66881 -1225.7 ENERGY: 1401900 6442.9956 12169.0344 4950.5403 232.9052 -113708.8443 1413.9561 1.5107 0.0000 35159.6614 -53338.2405 308.0471 -88497.9019 -53150.2598 308.1539 -11901.9639 147.5643 454926.1111 21.8259 20.1028 SMD 1402000 -16.521 -7.6067 -8.61928 0 0 -7.89132 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1402000 -11951.6 121.665 -35.1364 121.665 -11691.2 8.53763 -30.283 -8.78387 -13360.2 GPRESSURE: 1402000 179.54 -85.04 -56.8312 107.527 358.939 -124.069 -173.307 211.148 -1227.43 PRESSAVG: 1402000 523.002 92.228 133.021 92.228 599.475 14.557 139.504 1.33648 -1097.02 GPRESSAVG: 1402000 537.56 94.5698 136.912 97.8358 609.67 21.6726 122.038 -0.840273 -1106.07 TIMING: 1402000 CPU: 3275.67, 0.022935/step Wall: 3275.67, 0.022935/step, 37.314 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1402000 6491.8943 12138.3420 4932.1885 253.5605 -113539.4132 1179.2518 1.5826 0.0000 35143.1562 -53399.4373 307.9025 -88542.5936 -53213.2939 308.5450 -12334.3371 -229.6504 455140.9414 8.4848 13.7197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1402000 WRITING COORDINATES TO DCD FILE AT STEP 1402000 WRITING COORDINATES TO RESTART FILE AT STEP 1402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1402000 FINISHED WRITING RESTART VELOCITIES SMD 1402100 -16.5375 -7.49253 -8.66724 0 -0 8.4213 PRESSURE: 1402100 -12147.4 13.7789 73.6702 13.7789 -11424.1 -240.315 76.1126 -254.572 -13906.4 GPRESSURE: 1402100 328.278 -129.363 18.7797 -261.255 656.588 -107.362 -53.534 -221.504 -1530.95 PRESSAVG: 1402100 466.631 -9.25839 36.8029 -9.25839 567.61 37.2146 42.035 21.285 -1148.52 GPRESSAVG: 1402100 474.443 -5.79309 35.3716 -11.1745 569.009 23.9285 56.5242 28.3199 -1139.84 ENERGY: 1402100 6337.8191 12141.3822 4945.8554 257.1220 -113611.9772 1347.2536 2.0929 0.0000 35141.4778 -53438.9744 307.8878 -88580.4521 -53253.4813 307.9515 -12492.6227 -182.0282 454643.1219 -38.0936 -32.1299 SMD 1402200 -16.2846 -8.0139 -8.55755 0 0 -30.0318 PRESSURE: 1402200 -11408 358.83 145.6 358.83 -12293.6 -245.47 150.856 -252.489 -13001.3 GPRESSURE: 1402200 951.271 127.165 74.4065 -4.23908 493.224 -168.908 79.1397 -202.213 -756.807 PRESSAVG: 1402200 619.743 57.8486 65.168 57.8486 497.398 -90.8982 68.2895 -102.873 -1191.14 GPRESSAVG: 1402200 608.475 46.4868 59.8422 66.1569 503.369 -84.9892 65.3163 -105.301 -1185.09 ENERGY: 1402200 6408.9074 12193.7919 4976.8270 253.7850 -113384.5005 1226.7926 1.6869 0.0000 34936.4368 -53386.2729 306.0913 -88322.7097 -53200.2042 307.2380 -12234.2623 229.2295 455422.1108 -24.6651 -24.4143 SMD 1402300 -16.3026 -8.34943 -8.17436 0 0 -163.497 PRESSURE: 1402300 -12387.2 299.162 -167.512 299.162 -12369.1 -165.781 -158.422 -171.807 -13655.8 GPRESSURE: 1402300 -23.5215 204.307 -56.897 -12.6511 223.78 -303.898 94.6057 -201.609 -1514.7 PRESSAVG: 1402300 610.335 0.0858392 57.9052 0.0858392 717.301 3.07381 64.5005 -3.13471 -1271.36 GPRESSAVG: 1402300 607.566 13.7883 57.4261 -7.96665 715.527 -3.81989 61.2105 12.8841 -1273.76 ENERGY: 1402300 6375.0122 12213.6334 4958.9783 233.3470 -113607.0219 1301.1338 0.9944 0.0000 35036.3516 -53487.5711 306.9667 -88523.9227 -53308.2939 307.6579 -12804.0212 -438.1456 455878.0040 18.7572 16.4456 SMD 1402400 -16.2469 -8.46917 -8.05355 0 0 -205.813 PRESSURE: 1402400 -11408.5 293.428 75.4349 293.428 -10927.5 -95.8914 79.6162 -97.8877 -12839.7 GPRESSURE: 1402400 829.28 194.773 98.1496 -46.8993 1239.43 -115.32 153.986 -164.307 -756.519 PRESSAVG: 1402400 563.098 95.9221 7.94202 95.9221 542.72 57.0431 14.9197 53.0936 -1125.47 GPRESSAVG: 1402400 561.643 100.037 20.0769 95.1636 534.268 67.2471 10.1831 37.7564 -1132.79 ENERGY: 1402400 6348.9738 12212.5808 4977.7595 235.0696 -113668.2560 1329.8609 0.8167 0.0000 35022.0891 -53541.1056 306.8418 -88563.1947 -53355.1296 307.8832 -11725.2511 437.3986 455578.0586 -6.5520 -12.2935 SMD 1402500 -15.8941 -8.62274 -7.89761 0 0 -260.335 PRESSURE: 1402500 -12072.9 19.9698 13.2084 19.9698 -11706.7 62.2963 16.1501 64.5666 -13650.3 GPRESSURE: 1402500 331.121 32.9466 -126.747 -61.3379 425.255 37.9455 32.4159 95.9881 -1273.16 PRESSAVG: 1402500 632.99 84.9427 79.6784 84.9427 638.07 35.2782 80.1964 34.6225 -1239.82 GPRESSAVG: 1402500 631.243 83.8457 66.3773 86.2559 627.393 35.667 86.2996 35.4802 -1236.05 ENERGY: 1402500 6385.0216 12254.0802 4956.8296 239.5888 -113687.0811 1303.1305 0.9613 0.0000 35058.5759 -53488.8931 307.1614 -88547.4690 -53299.5690 307.6879 -12476.6705 -172.2614 454904.7269 10.4119 7.5271 SMD 1402600 -15.9301 -8.86491 -7.70837 0 0 -326.421 PRESSURE: 1402600 -11532.2 58.6632 -101.945 58.6632 -11041.2 87.4416 -90.5256 78.7655 -12837.7 GPRESSURE: 1402600 713.766 9.51517 -97.1055 -27.9237 944.46 -65.297 -162.235 121.783 -676.731 PRESSAVG: 1402600 515.828 108.286 58.2906 108.286 584 12.6638 63.7927 6.12349 -1112.45 GPRESSAVG: 1402600 518.855 98.1345 65.5205 103.886 597.824 16.382 67.7617 5.83208 -1117.89 ENERGY: 1402600 6427.2561 12140.0331 4974.4969 248.6125 -113563.4779 1377.6861 0.7382 0.0000 34910.5689 -53484.0861 305.8647 -88394.6550 -53300.9608 307.1781 -11803.6892 327.1651 455188.1472 -4.2076 -0.4029 SMD 1402700 -16.2462 -9.05841 -7.42263 0 0 -426.034 PRESSURE: 1402700 -12475.2 419.971 152.362 419.971 -11138.5 -204.555 167.721 -216.401 -13360.5 GPRESSURE: 1402700 240.058 403.576 245.449 254.514 690.367 -113.764 119.72 -150.484 -1320.21 PRESSAVG: 1402700 546.9 68.9756 55.4034 68.9756 644.816 -20.7595 66.164 -29.3034 -1067.4 GPRESSAVG: 1402700 552.737 79.2708 65.0771 62.6712 642.276 -21.3404 62.4414 -26.5547 -1070.79 ENERGY: 1402700 6298.0409 12128.5536 4974.3888 237.6872 -113453.2649 1105.8414 1.0515 0.0000 35186.6063 -53521.0953 308.2832 -88707.7015 -53333.8617 307.8649 -12324.7175 -129.9281 454851.3023 41.4391 41.4070 SMD 1402800 -15.4936 -8.96294 -8.22231 0 0 -148.576 PRESSURE: 1402800 -12170.5 204.04 22.3513 204.04 -11837.7 -84.6639 35.9955 -97.5048 -13727.8 GPRESSURE: 1402800 560.558 -18.2687 165.981 101.872 616.773 -156.525 99.7747 26.5882 -1372.13 PRESSAVG: 1402800 570.385 142.476 118.467 142.476 620.388 7.84323 134.328 -5.9806 -1221.47 GPRESSAVG: 1402800 564.546 139.065 103.299 156.016 629.102 -1.14334 132.915 -13.8652 -1214.67 ENERGY: 1402800 6348.0418 12128.2012 4977.9327 251.4076 -113413.9336 1140.3101 1.4015 0.0000 35039.4479 -53527.1907 306.9939 -88566.6386 -53342.7879 307.7158 -12578.6802 -64.9337 454633.1167 -10.2339 -7.0067 SMD 1402900 -15.4862 -8.96615 -8.45309 0 0 -68.7543 PRESSURE: 1402900 -11985.7 -44.9406 231.331 -44.9406 -12309.9 -254.388 246.204 -267.261 -13790.6 GPRESSURE: 1402900 445.517 3.85145 242.701 -142.867 368.022 -65.0138 308.075 -163.628 -1775.98 PRESSAVG: 1402900 617.65 12.0708 54.9075 12.0708 726.48 63.3542 65.7378 48.8507 -1222.38 GPRESSAVG: 1402900 617.457 7.68993 59.3429 13.5151 716.655 73.0018 70.1369 53.8144 -1216.11 ENERGY: 1402900 6394.1873 12272.4973 4965.4520 246.9108 -113503.1748 1255.8707 1.2180 0.0000 34927.5713 -53439.4673 306.0137 -88367.0387 -53257.4184 307.5189 -12695.4004 -320.8124 455635.5450 40.5844 39.3354 SMD 1403000 -15.7343 -8.64744 -8.13818 0 0 -178.498 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1403000 -11877 -141.898 435.192 -141.898 -11918.6 -35.5171 451.254 -37.8434 -13513.2 GPRESSURE: 1403000 283.263 271.604 333.549 192.231 511.274 85.3702 356.064 17.4861 -1473.55 PRESSAVG: 1403000 725.489 47.8462 117.84 47.8462 549.667 93.1487 132.327 86.7685 -1223.36 GPRESSAVG: 1403000 719.852 55.8478 118.035 51.415 552.653 92.0158 121.386 87.1257 -1226.76 TIMING: 1403000 CPU: 3298.52, 0.0228455/step Wall: 3298.52, 0.0228455/step, 37.162 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1403000 6428.7250 12141.6414 4901.3377 236.9454 -113478.7158 1425.6500 1.4784 0.0000 34924.5702 -53418.3677 305.9874 -88342.9379 -53236.8433 307.3398 -12436.2624 -226.3369 455890.5398 17.2648 15.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1403000 WRITING COORDINATES TO DCD FILE AT STEP 1403000 WRITING COORDINATES TO RESTART FILE AT STEP 1403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1403000 FINISHED WRITING RESTART VELOCITIES SMD 1403100 -15.5155 -8.73822 -7.34051 0 0 -455.952 PRESSURE: 1403100 -11299 -158.985 -69.6274 -158.985 -11518.4 26.2334 -53.033 24.29 -13633.9 GPRESSURE: 1403100 782.727 -8.33887 -249.95 2.57137 777.123 62.5975 -177.631 13.62 -1498.74 PRESSAVG: 1403100 539.078 -42.4469 2.74821 -42.4469 638.4 13.6683 16.4125 11.9692 -1134.34 GPRESSAVG: 1403100 547.355 -38.9728 1.24651 -47.4849 631.839 12.3449 22.9354 18.6327 -1137.02 ENERGY: 1403100 6438.4170 12270.1483 4913.0249 250.3145 -113447.1216 1221.8444 1.1993 0.0000 34974.8047 -53377.3685 306.4275 -88352.1732 -53201.1265 307.3391 -12150.4489 20.3706 456001.6005 14.3797 14.0592 SMD 1403200 -16.234 -8.88462 -7.64495 0 0 -350.538 PRESSURE: 1403200 -10985.3 -342.202 333.314 -342.202 -11402 294.293 347.087 291.846 -13029.6 GPRESSURE: 1403200 1127.05 -265.14 66.4559 -315.157 898.701 8.5356 295.17 138.468 -909.669 PRESSAVG: 1403200 649.165 -5.54294 32.9163 -5.54294 608.975 151.225 47.4214 148.606 -1324.67 GPRESSAVG: 1403200 648.291 -11.3371 21.4213 -17.1434 606.13 156.871 51.2257 136.441 -1321.3 ENERGY: 1403200 6416.1467 12187.0745 4974.0529 261.1955 -113514.5018 1411.1789 0.8672 0.0000 34960.4793 -53303.5070 306.3020 -88263.9863 -53124.1583 307.4650 -11805.6649 372.0277 456058.3127 -22.1784 -22.2920 LDB: ============= START OF LOAD BALANCING ============== 3310.7 LDB: ============== END OF LOAD BALANCING =============== 3310.7 SMD 1403300 -15.711 -8.07552 -8.03941 0 0 -213.854 PRESSURE: 1403300 -11354.2 111.221 -5.97266 111.221 -11839.5 -2.46357 4.29346 -7.8013 -13780 GPRESSURE: 1403300 1090.9 115.355 -210.825 116.556 606.064 -90.6476 -160.539 -51.0085 -1721.47 PRESSAVG: 1403300 734.134 -54.8915 -22.419 -54.8915 665.021 85.2069 -13.1581 83.6108 -1339.26 GPRESSAVG: 1403300 738.615 -67.5292 -7.74804 -44.6383 671.428 79.1588 -10.4063 98.8047 -1344.89 ENERGY: 1403300 6434.8928 12225.0468 4951.4236 246.6788 -113690.4552 1484.1319 1.4357 0.0000 35021.5545 -53325.2910 306.8371 -88346.8455 -53135.8917 307.8830 -12324.5884 -8.1705 456076.9405 19.9654 21.7182 LDB: ============= START OF LOAD BALANCING ============== 3312.98 LDB: TIME 3312.98 LOAD: AVG 1.50462 MAX 1.549 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22482 LDB: TIME 3312.99 LOAD: AVG 1.50462 MAX 1.549 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22482 LDB: ============== END OF LOAD BALANCING =============== 3312.99 SMD 1403400 -15.5489 -7.50415 -8.05087 0 0 -210.219 PRESSURE: 1403400 -11421.8 -217.634 15.6759 -217.634 -11558.7 -130.04 33.2995 -146.041 -13268.3 GPRESSURE: 1403400 1053.4 -98.3783 -79.6305 -82.3641 900.461 -173.196 0.94022 48.2807 -888.24 PRESSAVG: 1403400 730.033 -7.72409 -88.5884 -7.72409 591.395 47.0711 -71.7664 35.3283 -1318.79 GPRESSAVG: 1403400 733.988 2.82015 -96.9851 -12.9153 586.453 44.4406 -85.2089 25.9092 -1312.74 ENERGY: 1403400 6301.5541 12254.3352 4967.1878 242.4905 -113486.0576 1230.3907 2.5636 0.0000 35186.9635 -53300.5720 308.2863 -88487.5355 -53112.0850 307.7257 -12082.9406 355.2082 455877.7663 0.8807 2.5686 SMD 1403500 -15.721 -8.06949 -8.35095 0 0 -106.321 PRESSURE: 1403500 -11666.3 256.715 107.588 256.715 -11978.4 -105.826 118.405 -122.25 -13530.3 GPRESSURE: 1403500 420.413 166.93 -45.1826 121.189 604.187 -20.5493 124.273 -111.573 -1376.48 PRESSAVG: 1403500 702.735 -58.1811 61.7211 -58.1811 679.505 29.6432 75.4372 12.1772 -1323.15 GPRESSAVG: 1403500 692.035 -64.1448 76.7683 -49.2054 680.269 24.4963 86.7699 20.6986 -1326.58 ENERGY: 1403500 6401.2147 12174.3660 4957.8255 263.8851 -113280.3853 1231.0244 1.5535 0.0000 35095.1399 -53155.3761 307.4818 -88250.5160 -52970.4760 308.0519 -12391.6766 -117.2931 456139.7945 19.6978 15.2424 SMD 1403600 -15.0704 -8.30454 -7.91001 0 0 -259.85 PRESSURE: 1403600 -11119.9 303.515 358.803 303.515 -11839.8 -78.0127 375.348 -101.719 -13325.3 GPRESSURE: 1403600 858.724 -1.13782 109.212 -87.7208 373.061 -151.785 196.499 12.749 -1460.66 PRESSAVG: 1403600 747.903 -63.8922 13.7399 -63.8922 610.12 -120.291 25.9994 -137.692 -1324.48 GPRESSAVG: 1403600 754.91 -70.3869 1.61097 -76.7062 607.483 -111.47 21.7577 -153.249 -1329.22 ENERGY: 1403600 6428.4945 12186.2130 4964.4240 254.3717 -113151.2663 1064.6430 3.5748 0.0000 35071.7483 -53177.7971 307.2768 -88249.5453 -52993.7758 308.5003 -12094.9821 -76.2917 455985.8920 11.1820 11.0592 SMD 1403700 -14.8817 -8.09094 -7.59691 0 0 -368.966 PRESSURE: 1403700 -11542 17.5985 -207.196 17.5985 -11334.8 -428.816 -188.453 -446.91 -12996 GPRESSURE: 1403700 660.116 45.8666 -109.945 29.0723 934.571 -470.298 -212.263 -388.247 -1064.54 PRESSAVG: 1403700 761.148 -61.8996 -115.37 -61.8996 584.57 -81.2403 -93.8924 -101.948 -1324.17 GPRESSAVG: 1403700 754.792 -59.4017 -117.635 -43.5718 588.847 -82.7473 -90.1836 -90.1841 -1319.69 ENERGY: 1403700 6432.0295 12127.7138 5023.3315 238.0806 -113604.5774 1303.3982 2.9539 0.0000 35349.2844 -53127.7854 309.7084 -88477.0698 -52946.7620 308.9969 -11957.6124 176.7150 455144.9546 7.1827 7.9834 SMD 1403800 -15.873 -7.93336 -7.5096 0 0 -399.642 PRESSURE: 1403800 -12132.4 -361.025 -23.9365 -361.025 -12116.6 16.386 -3.63428 -1.16717 -13427.6 GPRESSURE: 1403800 417.284 -181.498 56.4169 -95.2669 57.5937 43.4985 58.6438 79.3026 -1379.44 PRESSAVG: 1403800 532.328 -23.5576 -29.3171 -23.5576 684.243 -44.2193 -9.69315 -61.6171 -1274.05 GPRESSAVG: 1403800 532.964 -5.13972 -15.6804 -35.854 681.932 -28.1516 -4.82805 -69.7788 -1275.2 ENERGY: 1403800 6417.4712 12174.4207 4969.5480 250.6184 -113392.4835 1172.6471 3.3473 0.0000 35274.9598 -53129.4711 309.0573 -88404.4309 -52941.9776 309.4768 -12558.8842 -301.5199 455783.6867 -19.1593 -20.0997 SMD 1403900 -15.6857 -8.13881 -7.93355 0 0 -252.713 PRESSURE: 1403900 -11617.3 -317.433 176.432 -317.433 -11031.8 152.424 197.371 127.546 -13012.5 GPRESSURE: 1403900 1031.5 -148.603 210.417 -19.0175 907.034 206.885 69.3235 199.483 -766.874 PRESSAVG: 1403900 647.495 10.5224 24.8356 10.5224 704.037 -40.5489 46.6342 -62.4727 -1305.54 GPRESSAVG: 1403900 650.445 2.94128 12.7144 14.7416 709.82 -50.5794 51.5986 -54.9158 -1306.7 ENERGY: 1403900 6456.7291 12131.2967 4980.7519 250.6198 -113571.2079 1490.1585 2.4550 0.0000 35129.3766 -53129.8202 307.7817 -88259.1968 -52950.2830 308.6378 -11887.2181 390.5522 455329.2248 15.3297 17.8545 SMD 1404000 -15.6949 -7.98401 -8.31209 0 0 -121.557 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1404000 -11689.7 279.401 -154.202 279.401 -11489.5 22.5095 -138.433 2.19301 -13591.3 GPRESSURE: 1404000 434.414 166.251 -100.383 126.11 592.85 128.736 -100.775 176.133 -1333.82 PRESSAVG: 1404000 536.344 -59.2279 -82.4119 -59.2279 677.07 21.8932 -64.6939 -0.71783 -1243.04 GPRESSAVG: 1404000 532.192 -64.4821 -77.0592 -67.4694 681.067 19.5966 -77.8433 -6.58981 -1241.16 TIMING: 1404000 CPU: 3321.42, 0.0229016/step Wall: 3321.42, 0.0229016/step, 37.247 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1404000 6407.1896 12331.5797 4960.9111 257.0542 -113215.2119 1101.3896 1.9664 0.0000 35029.4655 -53125.6558 306.9064 -88155.1214 -52945.4780 308.4741 -12256.8389 -102.1842 456011.8582 -9.8752 -9.2998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1404000 WRITING COORDINATES TO DCD FILE AT STEP 1404000 WRITING COORDINATES TO RESTART FILE AT STEP 1404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1404000 FINISHED WRITING RESTART VELOCITIES SMD 1404100 -15.3904 -7.97177 -8.27403 0 0 -135.125 PRESSURE: 1404100 -11847.2 -141.198 -416.302 -141.198 -11458.4 -24.648 -398.169 -46.3617 -13864.7 GPRESSURE: 1404100 471.038 -37.0478 -238.906 69.1177 782.585 64.973 -183.943 234.06 -1477.61 PRESSAVG: 1404100 664.361 54.1463 -49.0785 54.1463 582.48 52.7787 -32.6318 31.1552 -1321.28 GPRESSAVG: 1404100 661.246 50.0241 -57.4294 65.8769 585.219 38.5083 -28.6193 39.2216 -1323.73 ENERGY: 1404100 6388.5350 12210.0528 4996.9937 258.0885 -113260.1266 1127.5906 1.7955 0.0000 35178.6870 -53098.3834 308.2138 -88277.0704 -52908.9220 308.9342 -12390.0894 -74.6620 455797.7370 -24.8116 -25.7537 SMD 1404200 -15.561 -7.77962 -7.89685 0 0 -266.506 PRESSURE: 1404200 -11485.6 155.292 -384.057 155.292 -11440.8 -176.332 -362.338 -189.679 -13297.9 GPRESSURE: 1404200 603.035 194.916 -162.922 240.726 948.31 -127.354 -242.833 15.5852 -978.371 PRESSAVG: 1404200 650.377 -4.43086 -42.6572 -4.43086 743.342 -94.8663 -24.0611 -109.601 -1302.86 GPRESSAVG: 1404200 655.723 8.08451 -33.6927 -5.21859 735.705 -85.3561 -29.1075 -114.863 -1301.43 ENERGY: 1404200 6456.4049 12217.5234 4917.4832 235.9623 -113287.6059 1191.0278 1.4190 0.0000 35124.3131 -53143.4721 307.7374 -88267.7852 -52960.2620 308.7042 -12074.7900 190.9913 455711.2863 30.2849 29.9980 SMD 1404300 -15.7971 -8.11864 -7.84207 0 0 -285.882 PRESSURE: 1404300 -12652.9 170.638 -229.332 170.638 -11855.7 -17.2588 -211.906 -36.1853 -13619 GPRESSURE: 1404300 -238.125 92.9657 -208.932 -80.9703 381.608 76.847 -32.8766 17.631 -1461.04 PRESSAVG: 1404300 543.064 -11.8945 -6.74797 -11.8945 685.178 -9.42577 15.1929 -25.8925 -1311.88 GPRESSAVG: 1404300 540.752 -15.1239 -2.80344 -21.1974 678.561 -13.2223 2.61261 -26.5268 -1310.28 ENERGY: 1404300 6451.0335 12203.4468 5000.0616 272.0762 -113688.1185 1350.7422 2.3610 0.0000 35194.0118 -53214.3854 308.3480 -88408.3972 -53026.8366 309.1388 -12709.2017 -439.1862 455582.4502 -27.8811 -30.3224 SMD 1404400 -16.2046 -7.9978 -7.89765 0 0 -266.922 PRESSURE: 1404400 -11585 -197.026 -48.8869 -197.026 -10909.6 -110.736 -26.3672 -138.234 -13433 GPRESSURE: 1404400 752.882 -185.073 95.2584 -272.435 976.605 -166.087 23.6522 -208.046 -1185.82 PRESSAVG: 1404400 610.299 -49.1149 -50.9374 -49.1149 704.839 -144.03 -33.4779 -171.585 -1278.65 GPRESSAVG: 1404400 612 -57.469 -54.6981 -32.8654 708.219 -136.795 -18.708 -166.816 -1285.64 ENERGY: 1404400 6353.2175 12108.0786 4949.8402 260.0519 -113320.1932 1175.4072 2.8064 0.0000 35403.9138 -53066.8776 310.1871 -88470.7914 -52881.3478 309.3816 -11975.8800 181.2213 455605.1122 12.1619 11.5269 SMD 1404500 -15.8617 -7.26473 -8.17567 0 0 -170.685 PRESSURE: 1404500 -11265.1 -41.8035 128.438 -41.8035 -11547.3 -49.5622 146.566 -65.1854 -13318.3 GPRESSURE: 1404500 866.778 -38.2199 216.533 84.823 523.346 51.5352 48.2441 11.9767 -1220.15 PRESSAVG: 1404500 655.174 27.9239 58.373 27.9239 727.569 -26.5502 79.1452 -45.3626 -1364.55 GPRESSAVG: 1404500 654.942 34.3083 51.4305 18.1851 728.492 -32.6854 68.286 -49.5809 -1364.13 ENERGY: 1404500 6346.3688 12192.5636 4965.8062 252.1626 -113560.7735 1244.4757 1.8764 0.0000 35427.8706 -53129.6495 310.3970 -88557.5201 -52941.1466 309.3019 -12043.5726 56.6595 455172.6031 6.0631 6.4333 SMD 1404600 -15.7071 -7.28327 -8.48418 0 0 -63.8568 PRESSURE: 1404600 -11619.9 -83.5425 68.9479 -83.5425 -11267 65.5102 86.4133 54.9063 -12923.8 GPRESSURE: 1404600 701.219 120.627 -6.06586 -182.658 958.83 179.729 30.1315 364.831 -987.126 PRESSAVG: 1404600 541.246 -4.37318 -26.5049 -4.37318 763.11 -84.3796 -10.3499 -95.4391 -1407.21 GPRESSAVG: 1404600 538.065 0.748103 -16.4608 -0.643623 772.333 -76.8097 -10.3583 -90.9878 -1408.8 ENERGY: 1404600 6345.7528 12224.4924 5017.7634 231.1035 -113469.3939 1261.9942 1.9289 0.0000 35273.6556 -53112.7031 309.0458 -88386.3587 -52932.7278 309.1498 -11936.9217 224.3075 454243.1429 -34.2830 -32.8000 SMD 1404700 -15.4352 -7.59223 -8.17413 0 0 -171.914 PRESSURE: 1404700 -12284.5 282.397 -15.7046 282.397 -11561.5 -57.573 9.10713 -73.0945 -13911.5 GPRESSURE: 1404700 236.522 20.3565 -69.3144 189.633 529.791 -35.4293 33.232 -65.4518 -1750.83 PRESSAVG: 1404700 555.911 97.8975 2.61639 97.8975 837.731 -221.441 24.4981 -237.822 -1248.69 GPRESSAVG: 1404700 561.128 88.4282 -7.05476 96.2048 830.447 -224.928 33.4883 -237.239 -1246.1 ENERGY: 1404700 6367.3091 12245.3061 4958.3386 254.4599 -113192.2713 1087.2642 2.2245 0.0000 35222.0997 -53055.2693 308.5941 -88277.3689 -52871.8084 308.9242 -12585.8488 -328.1739 455174.6072 48.3183 48.4913 SMD 1404800 -15.4422 -7.59976 -7.87052 0 0 -277.736 PRESSURE: 1404800 -11670.3 16.9585 -180.698 16.9585 -11604.9 -244.138 -153.504 -260.432 -13212.4 GPRESSURE: 1404800 779.02 72.8799 -223.437 118.19 533.999 -196.574 166.772 -202.266 -836.879 PRESSAVG: 1404800 611.218 71.9468 -15.6014 71.9468 722.556 -89.0455 11.7694 -102.586 -1286.11 GPRESSAVG: 1404800 608.227 74.2748 -8.90854 69.1975 717.228 -87.0819 11.2208 -114.893 -1278.27 ENERGY: 1404800 6412.8151 12338.1156 4959.0879 258.9946 -113447.0180 1160.6103 2.2450 0.0000 35226.8527 -53088.2968 308.6358 -88315.1495 -52897.9612 309.0925 -12162.5227 158.7136 455600.6218 15.8878 15.7277 SMD 1404900 -15.963 -7.8972 -7.85575 0 0 -283.215 PRESSURE: 1404900 -11473.8 -69.2272 58.1981 -69.2272 -12248.7 -462.559 74.0497 -471.533 -13531.2 GPRESSURE: 1404900 759.309 149.854 40.6574 -14.7935 272.234 -287.838 150.049 -144.484 -1355.83 PRESSAVG: 1404900 637.681 44.3062 125.689 44.3062 592.688 -223.372 147.873 -233.551 -1249.94 GPRESSAVG: 1404900 636.662 45.2076 130.585 37.9381 594.964 -212.917 150.632 -224.91 -1253.63 ENERGY: 1404900 6414.8966 12387.6068 4952.6600 232.1055 -113351.3858 1206.7858 1.7246 0.0000 35129.2662 -53026.3403 307.7808 -88155.6065 -52840.3924 309.1418 -12417.8979 -108.0943 455992.6945 -6.5228 -7.3347 SMD 1405000 -15.9698 -7.36148 -8.15402 0 0 -179.943 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1405000 -11878.2 -377.779 180.322 -377.779 -11678.9 -613.926 195.485 -632.881 -13457.8 GPRESSURE: 1405000 128.961 -216.687 81.7677 -320.987 417.75 -317.246 -12.513 -491.321 -1632.22 PRESSAVG: 1405000 646.618 -31.6531 51.6357 -31.6531 590.324 -157.028 65.62 -172.648 -1217.97 GPRESSAVG: 1405000 639.252 -27.7915 33.9355 -23.8889 588.212 -164.121 52.6548 -174.237 -1215.93 TIMING: 1405000 CPU: 3344.39, 0.0229684/step Wall: 3344.39, 0.0229684/step, 37.3492 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1405000 6448.3233 12267.0387 4933.0339 244.0543 -113003.3711 878.3053 2.0326 0.0000 35282.9764 -52947.6067 309.1275 -88230.5831 -52761.5608 309.8417 -12338.2869 -361.8360 456105.8632 6.3254 3.8459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1405000 WRITING COORDINATES TO DCD FILE AT STEP 1405000 WRITING COORDINATES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART VELOCITIES SMD 1405100 -15.627 -7.05346 -8.33537 0 0 -117.29 PRESSURE: 1405100 -11875.4 89.4088 72.0366 89.4088 -11371.2 -178.433 85.7294 -198.565 -13613.4 GPRESSURE: 1405100 275.663 42.7632 -94.1954 78.4986 878.311 -292.073 -96.5497 -303.969 -1179.25 PRESSAVG: 1405100 589.373 -6.48476 22.0405 -6.48476 669.445 -185.313 35.7075 -201.358 -1272.68 GPRESSAVG: 1405100 588.845 -14.8633 18.2441 -7.1057 676.875 -189.538 46.8491 -208.581 -1275.8 ENERGY: 1405100 6456.6255 12347.6277 4926.2745 241.4993 -113660.0256 1377.7798 1.4427 0.0000 35406.7046 -52902.0714 310.2115 -88308.7760 -52719.7189 309.8761 -12286.6572 -8.4248 455389.6293 -4.6218 -3.3607 SMD 1405200 -15.9235 -7.09416 -8.90055 0 -0 78.704 PRESSURE: 1405200 -11693.1 -116.435 -154.568 -116.435 -11435.1 -448.817 -142.274 -475.263 -13541.4 GPRESSURE: 1405200 382.531 -7.45542 -219.293 -353.573 956.752 -108.295 -115.144 -449.38 -1379.57 PRESSAVG: 1405200 507.182 -50.0376 53.3099 -50.0376 692.783 -245.56 68.9251 -270.622 -1250.47 GPRESSAVG: 1405200 515.138 -49.794 70.1401 -47.828 693.714 -239.225 69.472 -269.912 -1253.06 ENERGY: 1405200 6373.0025 12265.3718 5004.1345 240.4023 -113418.7411 1328.5513 1.9864 0.0000 35316.1889 -52889.1034 309.4185 -88205.2923 -52700.9424 309.9924 -12223.2032 -13.4305 455566.4835 -16.8342 -14.7364 SMD 1405300 -15.9737 -7.15152 -8.32731 0 0 -120.787 PRESSURE: 1405300 -11476.2 -184.965 104.827 -184.965 -11074.9 -660.7 122.826 -688.876 -13040.7 GPRESSURE: 1405300 764.373 70.8162 41.5872 -26.6396 873.545 -504.867 -10.8175 -493.588 -1031.19 PRESSAVG: 1405300 518.807 -107.008 63.3266 -107.008 733.06 -203.071 78.1087 -230.561 -1306.63 GPRESSAVG: 1405300 520.793 -109.956 59.5131 -104.555 724.196 -212.753 69.908 -222.732 -1305.69 ENERGY: 1405300 6369.5734 12301.2663 4954.4261 252.4211 -113167.7798 1189.2564 2.8507 0.0000 35144.5484 -52953.4375 307.9147 -88097.9859 -52765.7081 309.5917 -11863.9640 202.2438 455549.3270 -18.2551 -20.2339 SMD 1405400 -15.7555 -7.19373 -8.14612 0 0 -184.079 PRESSURE: 1405400 -11737 -295.693 151.735 -295.693 -11461.4 105.801 166.109 76.3033 -14155.9 GPRESSURE: 1405400 478.279 -122.965 -36.8505 -210.229 417.287 18.26 0.420722 155.329 -1853.28 PRESSAVG: 1405400 595.31 -143.471 98.9185 -143.471 743.274 -137.686 116.174 -164.866 -1373.35 GPRESSAVG: 1405400 593.924 -135.782 101.303 -152.823 746.853 -136.749 116.476 -167.125 -1371.38 ENERGY: 1405400 6418.4316 12200.1140 4958.6379 257.9771 -112798.3527 856.2585 3.2145 0.0000 35164.1049 -52939.6142 308.0860 -88103.7192 -52754.9431 308.9207 -12451.4397 -319.2391 455843.4575 -11.5876 -10.2004 SMD 1405500 -15.7319 -7.09133 -8.25785 0 0 -145.61 PRESSURE: 1405500 -11187.7 114.034 396.343 114.034 -11342.8 -239.709 417.378 -253.801 -13321.3 GPRESSURE: 1405500 790.533 4.93448 251.623 186.901 572.415 -115.595 238.829 -148.533 -1038.62 PRESSAVG: 1405500 636.841 -138.739 109.619 -138.739 696.748 -182.826 124.852 -203.5 -1233.82 GPRESSAVG: 1405500 631.676 -133.06 94.9873 -141.83 695.65 -173.398 133.036 -210.263 -1229.94 ENERGY: 1405500 6363.0915 12365.2692 4975.2425 233.0529 -113100.9864 1093.1285 3.7186 0.0000 35110.8561 -52956.6270 307.6195 -88067.4832 -52767.9818 309.6119 -11950.5924 108.1097 455664.3432 33.2568 32.4619 SMD 1405600 -15.5858 -7.28766 -8.27781 0 0 -139.022 PRESSURE: 1405600 -11541.6 -72.3175 -44.766 -72.3175 -11967.1 -216.413 -25.74 -234.505 -13498.7 GPRESSURE: 1405600 466.04 -66.3972 -22.093 3.90639 81.7012 -116.218 76.0293 5.17318 -1520.82 PRESSAVG: 1405600 681.002 -66.6328 -6.6646 -66.6328 647.289 -108.372 14.9244 -122.717 -1386.19 GPRESSAVG: 1405600 677.743 -67.8426 11.1685 -67.5649 645.452 -112.463 14.7105 -120.579 -1381.77 ENERGY: 1405600 6379.8304 12185.9454 4997.4469 235.7992 -113125.5302 1052.5922 3.9637 0.0000 35258.0407 -53011.9116 308.9090 -88269.9524 -52818.4852 308.3912 -12335.8155 -324.3608 455992.0466 -19.2996 -19.5260 SMD 1405700 -15.6943 -7.60087 -8.26956 0 0 -142.238 PRESSURE: 1405700 -11089.2 -94.3098 298.131 -94.3098 -10861.5 -203.469 314.604 -223.497 -13050 GPRESSURE: 1405700 999.112 -41.5384 428.641 -74.5243 1088.19 -217.921 323.246 -129.775 -813.872 PRESSAVG: 1405700 742.199 -124.35 68.4994 -124.35 552.87 -82.8265 85.8504 -99.0892 -1232.14 GPRESSAVG: 1405700 744.443 -125.038 64.6284 -120.439 562.041 -97.6502 95.6683 -91.2519 -1238.62 ENERGY: 1405700 6301.0909 12217.4126 5049.5504 249.8127 -113142.2647 1219.9756 4.8869 0.0000 35145.3448 -52954.1908 307.9217 -88099.5355 -52767.8647 309.3138 -11666.8908 424.4758 456187.1051 20.9752 22.6198 SMD 1405800 -16.1683 -7.7566 -8.23242 0 0 -155.487 PRESSURE: 1405800 -12075 -211.177 -176.141 -211.177 -12005.5 138.314 -158.703 115.104 -13781.7 GPRESSURE: 1405800 146.494 -9.6589 -138.811 -138.399 129.06 243.08 -152.553 74.5136 -1891.18 PRESSAVG: 1405800 631.612 -10.2981 65.0706 -10.2981 705.916 56.6865 83.0524 34.294 -1259.35 GPRESSAVG: 1405800 631.113 -18.0499 57.4378 -9.94022 707.364 70.0728 76.8313 27.7069 -1256.78 ENERGY: 1405800 6403.1839 12056.3668 4966.0578 251.1201 -112907.6196 806.3878 5.2775 0.0000 35486.6222 -52932.6035 310.9117 -88419.2257 -52743.4884 309.2864 -12620.7143 -538.5424 456762.0916 26.0581 27.2312 SMD 1405900 -16.2021 -7.58556 -8.29523 0 0 -134.014 PRESSURE: 1405900 -11317 78.4955 -45.4515 78.4955 -11438.1 64.0794 -24.9026 39.6485 -13887.7 GPRESSURE: 1405900 585.543 -85.1378 22.0664 126.08 817.78 73.8324 91.7893 -18.3408 -1726.47 PRESSAVG: 1405900 694.173 47.7537 -38.8753 47.7537 668.647 0.659486 -21.1161 -25.0681 -1400.76 GPRESSAVG: 1405900 694.662 40.4622 -30.7408 55.4849 667.559 -3.10004 -28.6639 -24.5317 -1401.07 ENERGY: 1405900 6413.7273 12378.7247 4990.6875 254.7455 -113395.7116 1245.2248 3.2934 0.0000 35221.9087 -52887.3996 308.5925 -88109.3084 -52697.6932 309.4764 -12214.2742 -107.7164 455640.0713 -12.6472 -12.9494 SMD 1406000 -15.6226 -8.0325 -8.37101 0 0 -108.035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1406000 -11711.2 77.4561 359.812 77.4561 -11452.3 109.525 375.844 97.6402 -12697.3 GPRESSURE: 1406000 611.531 -115.331 241.662 9.97066 1149.13 10.7492 168.441 -14.8317 -417.989 PRESSAVG: 1406000 685.362 43.1597 45.4874 43.1597 626.819 43.5922 64.1435 27.3496 -1318.85 GPRESSAVG: 1406000 687.402 52.2779 43.2746 30.4391 625.545 50.6417 67.9381 22.9328 -1320.21 TIMING: 1406000 CPU: 3367.32, 0.022935/step Wall: 3367.32, 0.022935/step, 37.2885 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1406000 6419.0544 12230.5092 5014.7266 247.8407 -113655.6813 1455.1587 4.4754 0.0000 35434.5122 -52849.4041 310.4552 -88283.9163 -52661.4776 310.4123 -11953.5794 447.5564 454662.2485 -2.2246 -2.4211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1406000 WRITING COORDINATES TO DCD FILE AT STEP 1406000 WRITING COORDINATES TO RESTART FILE AT STEP 1406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1406000 FINISHED WRITING RESTART VELOCITIES SMD 1406100 -15.3941 -7.69187 -7.8076 0 0 -304.109 PRESSURE: 1406100 -11918.7 -92.5622 -147.164 -92.5622 -11682.3 -161.045 -123.069 -182.825 -13684.4 GPRESSURE: 1406100 69.8766 -101.209 -50.7225 89.452 489.741 -194.48 6.0772 -98.7603 -1509.37 PRESSAVG: 1406100 644.918 62.0105 -15.3481 62.0105 725.975 -57.1549 5.09838 -74.9181 -1407.2 GPRESSAVG: 1406100 632.553 62.8699 -12.8369 66.2863 728.868 -61.1698 1.7937 -72.6034 -1399.99 ENERGY: 1406100 6464.8444 12312.2528 4961.3696 241.5716 -113039.6832 984.2601 3.1145 0.0000 35251.9031 -52820.3671 308.8553 -88072.2702 -52632.2716 310.0301 -12428.5016 -316.5857 456507.3298 -12.1011 -12.8566 SMD 1406200 -15.1543 -7.46201 -8.08956 0 0 -206.504 PRESSURE: 1406200 -11722.2 -134.65 -138.017 -134.65 -11622.3 23.3254 -112.696 23.8688 -13303.4 GPRESSURE: 1406200 529.594 -3.15885 113.355 -196.033 291.677 361.076 -46.9829 -57.8252 -1292.5 PRESSAVG: 1406200 722.401 -19.8322 -30.0359 -19.8322 618.564 -46.0098 -4.8391 -55.4034 -1253.24 GPRESSAVG: 1406200 723.554 -24.7024 -31.6691 -26.0844 613.297 -35.277 -4.17551 -59.8184 -1256.69 ENERGY: 1406200 6443.9674 12270.1041 5000.5653 258.7247 -113299.0615 1369.5788 2.4401 0.0000 35084.5872 -52869.0938 307.3893 -87953.6810 -52684.5091 310.0009 -12215.9820 -157.0771 457051.1260 29.2405 26.7218 SMD 1406300 -15.1129 -7.32983 -8.45663 0 0 -79.3352 PRESSURE: 1406300 -11892.5 100.164 102.321 100.164 -11747.2 129.727 117.405 131.861 -13224.5 GPRESSURE: 1406300 443.518 -22.4354 150.489 141.299 643.187 -10.1726 64.7275 120.202 -1140.25 PRESSAVG: 1406300 603.573 -117.993 13.8946 -117.993 622.27 -13.3595 33.7535 -11.4386 -1224.35 GPRESSAVG: 1406300 617.319 -116.192 9.0833 -113.527 620.669 -18.88 27.7584 -2.52521 -1223.25 ENERGY: 1406300 6331.5112 12372.0590 5018.9669 236.6469 -113490.2512 1255.7425 1.2623 0.0000 35325.6499 -52948.4125 309.5014 -88274.0624 -52764.1621 309.6011 -12288.0851 -17.8470 455818.5522 0.4987 4.9116 SMD 1406400 -15.4895 -7.1002 -8.22831 0 0 -158.999 PRESSURE: 1406400 -11454.9 -169.518 -389.975 -169.518 -11970.9 -499.85 -373.378 -512.167 -13283 GPRESSURE: 1406400 802.071 -204.325 34.4884 -155.147 492.214 -342.675 -48.1492 -398.409 -1107.68 PRESSAVG: 1406400 584.677 -113.869 -26.7795 -113.869 698.881 -62.9439 -12.0307 -69.5314 -1330.93 GPRESSAVG: 1406400 574.91 -106.431 -23.3679 -100.711 706.3 -58.623 -0.91337 -76.939 -1330.76 ENERGY: 1406400 6421.1945 12185.3072 4994.3692 249.7112 -113534.2633 1296.2323 1.6873 0.0000 35311.7938 -53073.9678 309.3800 -88385.7615 -52885.9288 309.7843 -12236.2518 62.2003 454626.6612 -15.7899 -16.5168 SMD 1406500 -15.8592 -7.29227 -8.06032 0 0 -217.707 PRESSURE: 1406500 -11878 -33.5787 -190.622 -33.5787 -11684.1 37.824 -160.605 21.8319 -13257.9 GPRESSURE: 1406500 436.234 -261.121 21.8814 -156.12 570.909 178.689 -79.9074 34.8184 -999.805 PRESSAVG: 1406500 583.505 -54.9658 -18.1026 -54.9658 674.777 9.25029 6.40774 -4.50681 -1280.51 GPRESSAVG: 1406500 585.985 -57.9137 -10.7455 -68.1895 667.013 -2.35252 10.2943 -1.32919 -1282.97 ENERGY: 1406500 6311.0424 12324.6227 4973.5181 236.2500 -113194.5135 891.2025 4.0805 0.0000 35410.0470 -53043.7504 310.2408 -88453.7974 -52857.1838 310.1657 -12273.3248 2.4460 455444.8768 -7.4086 -9.9897 SMD 1406600 -16.0936 -7.18864 -7.72966 0 0 -332.923 PRESSURE: 1406600 -11427 326.677 -289.148 326.677 -12681.1 -149.251 -259.142 -168.733 -13828.4 GPRESSURE: 1406600 774.74 226.724 -131.932 180.217 -52.0165 -37.5763 -122.475 -71.3275 -1664.88 PRESSAVG: 1406600 692.375 -0.769558 10.785 -0.769558 636.299 -1.70523 39.9785 -20.2131 -1407.16 GPRESSAVG: 1406600 692.093 -2.81418 6.64297 0.381257 640.531 -0.361692 29.4935 -14.0357 -1406.09 ENERGY: 1406600 6403.8863 12354.6189 4995.6627 249.1810 -113276.3124 885.1766 2.9245 0.0000 35246.5912 -53138.2712 308.8087 -88384.8624 -52953.8056 309.9004 -12645.5122 -314.0507 455382.2120 -26.1631 -24.4897 SMD 1406700 -15.9311 -7.32462 -7.98749 0 0 -243.7 PRESSURE: 1406700 -10730.7 -291.049 -315.102 -291.049 -11195 131.209 -294.35 113.83 -12971.4 GPRESSURE: 1406700 1347.68 -214.685 2.44525 -151.68 1053.5 122.269 31.2646 122.051 -702.608 PRESSAVG: 1406700 780.294 27.779 -71.1336 27.779 599.753 59.5029 -43.6249 38.9072 -1350.8 GPRESSAVG: 1406700 780.813 39.0979 -73.1498 28.8798 593.251 60.7254 -40.0361 28.1686 -1360.99 ENERGY: 1406700 6288.5795 12277.7448 5009.1825 239.9774 -113610.4158 1347.0140 2.3780 0.0000 35301.1934 -53144.3462 309.2871 -88445.5396 -52957.3417 309.8163 -11632.3579 566.1904 453134.5532 9.7481 4.3586 SMD 1406800 -15.829 -6.97474 -8.48216 0 0 -72.202 PRESSURE: 1406800 -11328.5 -175.06 -158.574 -175.06 -11312.8 -7.2567 -146.162 -22.3438 -13326.9 GPRESSURE: 1406800 771.937 -40.4575 -149.458 72.8746 825.244 125.487 -47.1059 -53.4526 -1095.83 PRESSAVG: 1406800 646.715 45.9543 -38.6085 45.9543 621.216 18.085 -20.5361 3.94778 -1246.58 GPRESSAVG: 1406800 652.632 45.9335 -37.9928 43.8872 627.251 15.5096 -14.5114 15.9841 -1244.44 ENERGY: 1406800 6273.1090 12333.4363 5003.0680 243.5329 -113357.3898 1055.5588 2.7920 0.0000 35291.7428 -53154.1500 309.2043 -88445.8928 -52965.8210 309.1779 -11989.4120 167.1169 454518.6361 7.1158 11.8145 SMD 1406900 -15.8481 -7.28536 -8.30596 0 0 -133.76 PRESSURE: 1406900 -11728.8 -198.066 -292.399 -198.066 -11448.8 57.2375 -289.35 43.822 -13464.4 GPRESSURE: 1406900 628.696 12.1098 -88.2713 -29.7546 707.62 -27.7634 -181.489 -96.9847 -1423.51 PRESSAVG: 1406900 724.026 -55.2214 -89.3417 -55.2214 641.719 42.0486 -81.6499 26.6057 -1360.78 GPRESSAVG: 1406900 731.315 -61.8541 -92.6987 -50.3369 645.156 41.6366 -87.4443 3.28563 -1353.69 ENERGY: 1406900 6345.7597 12279.4549 5012.7955 233.7219 -113352.4039 1000.2284 1.3183 0.0000 35285.7492 -53193.3759 309.1518 -88479.1251 -53008.5975 309.1577 -12213.9980 -29.0659 454239.3050 1.6551 7.5939 SMD 1407000 -16.0705 -7.7916 -8.06779 0 0 -216.847 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1407000 -11862 -398.936 22.3813 -398.936 -11550.2 -273.099 39.5663 -279.803 -13679.1 GPRESSURE: 1407000 528.588 -40.6887 128.676 -377.569 578.924 -250.284 58.1361 -411.957 -1425.65 PRESSAVG: 1407000 674.537 62.1654 -87.5511 62.1654 634.021 -17.9096 -78.0071 -27.5758 -1316.46 GPRESSAVG: 1407000 663.93 66.0627 -78.8525 52.6007 626.784 -6.29349 -77.5791 -13.7653 -1317.23 TIMING: 1407000 CPU: 3390.22, 0.022901/step Wall: 3390.22, 0.022901/step, 37.2268 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1407000 6433.5113 12177.5466 4970.7564 241.5327 -113315.5175 1054.3688 2.0067 0.0000 35219.8986 -53215.8965 308.5748 -88435.7951 -53035.6688 308.8190 -12363.7745 -106.0476 455065.9839 -2.6328 -8.8385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1407000 WRITING COORDINATES TO DCD FILE AT STEP 1407000 WRITING COORDINATES TO RESTART FILE AT STEP 1407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1407000 FINISHED WRITING RESTART VELOCITIES SMD 1407100 -16.2012 -7.63061 -8.36839 0 0 -112.769 PRESSURE: 1407100 -12056.2 16.5066 -130.745 16.5066 -11575.6 201.568 -115.132 201.159 -13947.5 GPRESSURE: 1407100 405.961 71.8411 51.3761 64.5229 537.818 -44.6624 13.2878 -10.7849 -1847.4 PRESSAVG: 1407100 656.616 -24.9633 -17.6648 -24.9633 674.583 -1.06542 1.05927 -3.305 -1215.26 GPRESSAVG: 1407100 649.399 -34.6314 -8.60196 -17.7166 674.521 -3.06462 -4.17999 -3.80515 -1219.21 ENERGY: 1407100 6415.0224 12298.4117 5004.8679 241.0966 -113312.6478 984.8710 2.4320 0.0000 35177.5639 -53188.3823 308.2039 -88365.9462 -53006.4362 308.8462 -12526.4180 -301.2057 455534.4095 38.6453 34.9031 SMD 1407200 -16.0313 -7.22568 -7.99968 0 0 -241.204 PRESSURE: 1407200 -11054.3 217.141 -1.22022 217.141 -11015.2 4.00989 14.4683 -4.36644 -12718.1 GPRESSURE: 1407200 1096.2 115.232 16.6231 335.927 868.094 49.5216 -15.7355 -21.7666 -807.099 PRESSAVG: 1407200 673.806 12.0144 -2.15994 12.0144 528.77 -99.1656 12.6152 -103.657 -1247.56 GPRESSAVG: 1407200 675.091 12.8908 -18.2022 6.05886 519.654 -105.16 23.808 -96.7984 -1236.78 ENERGY: 1407200 6352.1738 12314.4177 4913.2165 251.8576 -113263.6525 1327.8282 2.2759 0.0000 34932.1958 -53169.6872 306.0542 -88101.8830 -52986.1880 308.0979 -11595.8799 385.7321 455925.2636 -14.9950 -14.0113 LDB: ============= START OF LOAD BALANCING ============== 3402.41 LDB: ============== END OF LOAD BALANCING =============== 3402.41 SMD 1407300 -15.7916 -7.57381 -7.88936 0 0 -279.874 PRESSURE: 1407300 -11615.5 55.4247 -296.162 55.4247 -11469.7 -145.159 -277.428 -160.481 -13621.4 GPRESSURE: 1407300 707.611 18.373 -73.8381 -24.5135 670.119 -205.432 -184.514 -74.6933 -1490.83 PRESSAVG: 1407300 612.351 -155.841 -43.5163 -155.841 719.122 3.17412 -24.8412 -8.73672 -1316.7 GPRESSAVG: 1407300 627.027 -148.685 -43.3716 -147.478 726.891 12.1437 -31.583 -14.4933 -1321.06 ENERGY: 1407300 6470.5869 12151.0885 4944.4714 242.6728 -113559.1027 1271.8410 3.0076 0.0000 35332.3631 -53143.0715 309.5602 -88475.4345 -52964.5958 308.8538 -12235.4959 -37.6992 455009.9793 4.9260 10.9527 LDB: ============= START OF LOAD BALANCING ============== 3404.69 LDB: TIME 3404.69 LOAD: AVG 1.50579 MAX 1.55957 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22477 LDB: TIME 3404.69 LOAD: AVG 1.50579 MAX 1.55957 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22477 LDB: ============== END OF LOAD BALANCING =============== 3404.69 SMD 1407400 -15.4517 -7.43203 -7.39284 0 0 -452.71 PRESSURE: 1407400 -11577.9 -29.9864 -357.008 -29.9864 -11848.8 14.1442 -334.99 8.89767 -14154.1 GPRESSURE: 1407400 393.037 -132.947 -247.787 -109.689 237.114 22.3416 -216.924 -54.6256 -1675.81 PRESSAVG: 1407400 644.989 -104.249 -137.51 -104.249 681.365 -97.819 -119.25 -109.816 -1284.2 GPRESSAVG: 1407400 633.85 -112.334 -131.583 -99.6968 681.904 -100.11 -120.975 -109.995 -1275.86 ENERGY: 1407400 6308.4115 12274.8763 4956.1474 240.3881 -113068.6032 890.9393 1.9596 0.0000 35334.1986 -53061.6823 309.5763 -88395.8809 -52875.1093 308.9779 -12526.9395 -348.5519 456511.7981 14.0530 13.2981 SMD 1407500 -15.8282 -8.05121 -7.60183 0 0 -380.457 PRESSURE: 1407500 -12301.5 -87.7621 -144.114 -87.7621 -11212.3 -279.199 -121.772 -284.892 -13121.8 GPRESSURE: 1407500 19.422 -166.825 -260.447 -27.1488 666.11 48.3279 -231.707 -25.9474 -1226.15 PRESSAVG: 1407500 597.175 -102.261 -166.443 -102.261 594.92 -58.816 -144.644 -65.5429 -1200.93 GPRESSAVG: 1407500 598.579 -103.942 -169.864 -113.965 604.878 -64.9508 -153.018 -56.8248 -1210.85 ENERGY: 1407500 6380.2190 12289.1795 5004.6890 266.3987 -113042.9745 1035.4024 1.9134 0.0000 34988.1303 -53077.0423 306.5442 -88065.1725 -52891.5061 309.1822 -12211.8761 -180.2061 457416.1945 -2.9453 -2.4650 SMD 1407600 -16.1089 -8.41823 -7.99112 0 0 -245.568 PRESSURE: 1407600 -11497.2 95.6363 -356.93 95.6363 -11289.9 -350.639 -334.947 -365.392 -13702.4 GPRESSURE: 1407600 892.953 -12.0912 -186.769 107.338 673.996 -241.167 -213.342 -272.155 -1287.22 PRESSAVG: 1407600 591.667 0.535283 -111.241 0.535283 611.525 -114.769 -89.2404 -126.505 -1220.08 GPRESSAVG: 1407600 589.751 1.28781 -101.772 5.16742 606.752 -106.291 -86.9744 -126.915 -1221.03 ENERGY: 1407600 6366.2422 12155.2121 5009.6097 241.1209 -113301.2019 1330.4741 2.5872 0.0000 35098.0483 -53097.9074 307.5073 -88195.9556 -52914.6802 308.8260 -12163.1897 93.2445 456497.5468 -5.6290 -8.1744 SMD 1407700 -15.6047 -7.84248 -8.20897 0 0 -170.234 PRESSURE: 1407700 -11133.1 208.887 -281.305 208.887 -11989.6 -92.6973 -265 -116.361 -13551.5 GPRESSURE: 1407700 783.534 67.651 -133.088 -45.9721 513.812 16.1405 -150.273 -18.2387 -1135.94 PRESSAVG: 1407700 754.981 -43.967 -64.1025 -43.967 595.389 -107.62 -45.3085 -125.984 -1286.43 GPRESSAVG: 1407700 759.541 -29.6378 -77.0092 -53.4643 589.92 -115.943 -27.83 -136.463 -1286.49 ENERGY: 1407700 6308.0333 12481.5814 4956.8557 250.7178 -113757.5093 1378.7469 2.0140 0.0000 35300.1153 -53079.4449 309.2777 -88379.5602 -52888.1259 309.2726 -12224.7374 53.8037 456205.6690 21.3118 20.9897 SMD 1407800 -15.8983 -7.43923 -8.35708 0 0 -119.13 PRESSURE: 1407800 -11328.8 239.695 144.249 239.695 -11924.7 -304.572 173.335 -325.774 -13474.4 GPRESSURE: 1407800 521.538 186.979 101.714 98.5979 428.663 -334.336 41.9953 -285.493 -1586.49 PRESSAVG: 1407800 806.757 -95.0332 -78.444 -95.0332 592.163 -122.65 -55.5797 -147.213 -1366.3 GPRESSAVG: 1407800 803.793 -111.713 -73.6858 -88.5824 592.691 -120.943 -65.7131 -140.663 -1359.52 ENERGY: 1407800 6333.5544 12259.2712 4945.2100 252.5063 -113323.3600 1196.7660 3.3011 0.0000 35235.0542 -53097.6968 308.7076 -88332.7510 -52906.7806 309.1712 -12242.6071 -212.0966 456552.5743 10.8743 12.3202 SMD 1407900 -16.2771 -7.03002 -8.28527 0 0 -144.423 PRESSURE: 1407900 -11165 -650.543 -72.0948 -650.543 -10622.6 -350.916 -50.2432 -377.436 -12763 GPRESSURE: 1407900 1023.74 -437.009 52.5667 -414.528 1350.1 -441.422 22.6897 -258.036 -677.775 PRESSAVG: 1407900 589.679 -105.526 -46.492 -105.526 578.078 -25.9501 -21.3893 -50.5726 -1190.15 GPRESSAVG: 1407900 595.588 -95.6476 -49.9318 -100.198 581.753 -18.7354 -24.4048 -50.4133 -1198.94 ENERGY: 1407900 6277.7935 12255.9394 4997.8287 270.5115 -113500.5637 1361.2691 2.3662 0.0000 35233.1339 -53101.7214 308.6908 -88334.8553 -52913.8665 309.4527 -11516.9007 565.3541 455439.4773 -7.4638 -7.1993 SMD 1408000 -16.4707 -7.06179 -8.3693 0 0 -115.579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1408000 -12050 162.711 -182.073 162.711 -11401.5 168.259 -167.033 155.308 -13433.9 GPRESSURE: 1408000 174.434 -93.4128 -106.025 180.594 503.325 47.4955 -165.184 -6.73538 -1336.35 PRESSAVG: 1408000 590.692 -85.0879 -33.5897 -85.0879 648.598 -20.13 -14.806 -37.7444 -1240.03 GPRESSAVG: 1408000 584.608 -81.7443 -30.9511 -90.0689 644.433 -33.692 -10.5113 -32.0979 -1228.64 TIMING: 1408000 CPU: 3413.14, 0.0229221/step Wall: 3413.14, 0.0229221/step, 37.2548 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1408000 6432.5298 12179.1742 4944.8139 243.7730 -113136.3213 1044.7232 0.8239 0.0000 35178.7364 -53111.7470 308.2142 -88290.4833 -52922.9175 309.0066 -12295.1400 -219.5289 456202.4150 -0.2460 0.1349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1408000 WRITING COORDINATES TO DCD FILE AT STEP 1408000 WRITING COORDINATES TO RESTART FILE AT STEP 1408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1408000 FINISHED WRITING RESTART VELOCITIES SMD 1408100 -16.3831 -7.45604 -8.49317 0 0 -72.8922 PRESSURE: 1408100 -12604.1 -76.0616 190.686 -76.0616 -11434.2 750.168 199.271 739.608 -13464.6 GPRESSURE: 1408100 -445.434 -59.7513 48.5019 -225.7 420.563 542.681 5.74061 473.375 -1503.98 PRESSAVG: 1408100 481.595 -96.9408 -11.3273 -96.9408 670.977 19.8625 -1.44649 9.51531 -1192.74 GPRESSAVG: 1408100 486.841 -102.569 -21.0654 -92.0596 668.228 23.9745 -1.71373 -8.27117 -1203.63 ENERGY: 1408100 6411.3606 12352.4456 4942.9739 258.7801 -113113.1300 1059.9540 0.7975 0.0000 35012.3626 -53074.4556 306.7565 -88086.8183 -52886.7269 309.3647 -12500.9757 -509.6178 456805.6661 -13.3900 -16.1871 SMD 1408200 -16.0327 -7.62508 -8.41601 0 0 -100.046 PRESSURE: 1408200 -12145.8 -0.430115 -4.07536 -0.430115 -11086 59.4515 11.7122 45.1566 -13464.7 GPRESSURE: 1408200 415.917 46.965 69.9633 36.7629 874.694 -95.2379 155.824 -5.59667 -1418.74 PRESSAVG: 1408200 375.922 59.9216 -8.48983 59.9216 713.092 143.423 3.47256 132.073 -1169.53 GPRESSAVG: 1408200 379.236 57.6296 2.25133 58.593 723.511 143.775 -2.83174 145.209 -1170.46 ENERGY: 1408200 6337.5066 12289.0953 4938.3370 257.4304 -113123.1310 994.3423 1.4004 0.0000 35154.7571 -53150.2619 308.0041 -88305.0190 -52968.9017 308.8897 -12232.1768 -42.7103 455732.3944 -26.8399 -22.5719 SMD 1408300 -15.9721 -7.55949 -8.40474 0 0 -104.309 PRESSURE: 1408300 -12323.8 291.126 -29.2924 291.126 -11344.1 789.629 -9.84922 775.255 -13525.2 GPRESSURE: 1408300 252.139 84.9359 -211.26 217.992 677.63 574.759 -100.403 323.508 -1311.4 PRESSAVG: 1408300 450.676 21.9088 -84.2307 21.9088 800.475 163.32 -66.0912 149.87 -1205.54 GPRESSAVG: 1408300 449.496 21.7984 -87.6052 24.8024 784.947 161.354 -57.9395 140.514 -1202.55 ENERGY: 1408300 6429.8555 12070.6860 4956.6376 259.1981 -113561.0703 1268.9576 1.7820 0.0000 35299.4770 -53274.4765 309.2721 -88573.9535 -53094.5355 309.0972 -12397.6992 -127.2092 454984.8040 15.2050 10.6315 SMD 1408400 -16.4545 -7.13008 -8.20153 0 0 -175.251 PRESSURE: 1408400 -11464.5 -128.587 124.246 -128.587 -11797.5 549.806 133.472 525.265 -13027.5 GPRESSURE: 1408400 773.097 -106.965 171.259 -148.165 520.271 338.669 118.309 227.514 -1115.94 PRESSAVG: 1408400 600.835 -129.63 -73.9553 -129.63 722.066 125.809 -59.8058 106.511 -1319.77 GPRESSAVG: 1408400 597.72 -122.98 -62.4644 -139.244 731.265 144.304 -69.0996 102.577 -1321.87 ENERGY: 1408400 6281.8260 12091.2850 4977.8347 255.1924 -113445.8055 1284.3191 1.4084 0.0000 35146.5484 -53407.3915 307.9322 -88553.9400 -53214.9538 308.2454 -12096.4760 59.1436 456238.7129 1.0424 2.3723 SMD 1408500 -16.8131 -6.84302 -8.49168 0 0 -74.8011 PRESSURE: 1408500 -11780.8 -201.719 27.6755 -201.719 -11478.9 -1.51492 38.0032 -16.3405 -13383.6 GPRESSURE: 1408500 374.948 -196.707 -173.564 -140.087 636.893 -198.322 -28.9768 82.1963 -1315.19 PRESSAVG: 1408500 538.654 -142.583 -36.9788 -142.583 736.778 13.9712 -27.46 -6.75831 -1328.96 GPRESSAVG: 1408500 548.77 -144.525 -40.5776 -139.148 727.104 4.37656 -40.892 0.578003 -1312.54 ENERGY: 1408500 6279.8905 12274.5336 4962.3016 247.0591 -113541.8922 1304.5023 1.0540 0.0000 35074.1633 -53398.3877 307.2980 -88472.5510 -53211.2700 308.4192 -12214.4028 -101.1175 455846.6284 -17.8418 -12.2218 SMD 1408600 -16.636 -6.78108 -8.44453 0 0 -91.527 PRESSURE: 1408600 -12004.2 30.8592 -127.398 30.8592 -11016.4 266.545 -115.339 263.886 -13499.8 GPRESSURE: 1408600 403.873 102.296 -38.0637 -31.5267 1007.6 167.355 -68.4029 139.472 -1355.33 PRESSAVG: 1408600 668.464 -160.375 -41.9341 -160.375 693.237 5.86694 -31.3421 -3.51682 -1276.59 GPRESSAVG: 1408600 669.42 -162.418 -54.0807 -166.752 706.742 -2.3268 -16.8727 1.73165 -1290.73 ENERGY: 1408600 6261.4824 12350.6518 4963.9594 248.9162 -113586.2161 1285.3773 1.5754 0.0000 34973.5609 -53500.6926 306.4166 -88474.2535 -53309.8721 308.3570 -12173.4626 18.7133 454396.9186 28.3714 28.4774 SMD 1408700 -16.7004 -6.75406 -8.52058 0 0 -65.4575 PRESSURE: 1408700 -11450 -240.262 -62.9643 -240.262 -11430.1 -166.777 -51.6535 -169.543 -12937.6 GPRESSURE: 1408700 1018.19 -57.9388 5.29971 51.2382 893.338 -211.694 78.41 -140.598 -613.036 PRESSAVG: 1408700 551.934 -147.803 -53.5191 -147.803 696.839 43.6582 -39.5659 40.5003 -1165.83 GPRESSAVG: 1408700 536.144 -143.251 -50.0596 -137.222 694.813 44.9787 -23.565 44.8552 -1156.42 ENERGY: 1408700 6362.3178 12265.3895 5050.8503 249.1210 -113745.3164 1370.3678 1.0246 0.0000 34974.8732 -53471.3723 306.4281 -88446.2454 -53280.0837 308.1494 -11939.2211 432.8322 454138.8693 27.6479 24.8444 SMD 1408800 -16.8953 -6.49805 -8.60546 0 0 -36.3157 PRESSURE: 1408800 -11765.8 -55.7436 -331.225 -55.7436 -11218.1 19.7647 -330.591 13.0284 -13428.5 GPRESSURE: 1408800 717.87 -225.392 -332.46 -12.0588 936.376 241.195 -336.302 -62.7252 -1146.68 PRESSAVG: 1408800 597.874 -74.4124 69.8012 -74.4124 570.268 3.10454 75.1436 2.01456 -1275.44 GPRESSAVG: 1408800 602.855 -89.3082 76.6058 -75.2446 575.016 9.12447 52.636 -8.58709 -1277.83 ENERGY: 1408800 6382.6064 12245.2407 4974.1886 244.2114 -113594.4510 1097.0720 1.6979 0.0000 35261.0274 -53388.4066 308.9352 -88649.4339 -53202.1807 307.7649 -12137.4680 169.1893 454216.2151 -35.7676 -33.3197 SMD 1408900 -17.2759 -7.19638 -8.56253 0 0 -51.577 PRESSURE: 1408900 -11869.1 -5.80469 -315.027 -5.80469 -12415 227.396 -307.516 218.071 -13692.9 GPRESSURE: 1408900 357.701 -217.446 -287.925 -170.107 -68.5072 161.209 -72.6744 76.5663 -1670.25 PRESSAVG: 1408900 675.119 -113.369 -76.7695 -113.369 588.528 16.8258 -72.9551 5.26878 -1184.89 GPRESSAVG: 1408900 670.728 -109.298 -79.2096 -117.762 582.348 18.3587 -64.0051 8.56704 -1184.49 ENERGY: 1408900 6485.8145 12195.9316 4959.3280 222.0526 -112960.5430 832.5585 0.9747 0.0000 34924.6647 -53339.2183 305.9882 -88263.8830 -53149.8774 308.2858 -12658.9891 -460.3506 455235.1028 26.2517 22.8620 SMD 1409000 -16.9454 -6.83647 -8.9507 0 -0 82.9232 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1409000 -11855.9 74.5608 -273.931 74.5608 -11536 101.082 -262.61 94.7314 -13946.6 GPRESSURE: 1409000 560.176 -43.0475 -289.897 26.4403 749.474 -81.4987 -46.9831 24.6005 -1790.59 PRESSAVG: 1409000 611.447 -63.7934 -90.9867 -63.7934 670.348 116.471 -83.4928 107.718 -1218.94 GPRESSAVG: 1409000 615.243 -66.4608 -91.0283 -55.088 669.945 110.979 -78.4627 96.045 -1218.89 TIMING: 1409000 CPU: 3435.97, 0.0228248/step Wall: 3435.97, 0.0228248/step, 37.0903 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1409000 6450.2538 12180.9891 5003.0338 218.4184 -113092.7704 856.0149 2.0657 0.0000 35067.9691 -53314.0256 307.2437 -88381.9948 -53125.5543 308.6739 -12446.1975 -160.3120 454623.2545 20.9517 22.0987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1409000 WRITING COORDINATES TO DCD FILE AT STEP 1409000 WRITING COORDINATES TO RESTART FILE AT STEP 1409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1409000 FINISHED WRITING RESTART VELOCITIES SMD 1409100 -16.8027 -6.5681 -9.00226 0 -0 100.486 PRESSURE: 1409100 -11438.1 -69.5317 -31.0269 -69.5317 -11386 -263.543 -25.7157 -263.466 -13163.8 GPRESSURE: 1409100 734.486 193.501 -45.8882 -37.2177 749.792 -20.6888 -81.3057 -23.5694 -1183.04 PRESSAVG: 1409100 593.542 -133.217 -68.6606 -133.217 610.779 -31.488 -59.9936 -32.7065 -1235.52 GPRESSAVG: 1409100 593.261 -124.098 -77.6379 -125.435 609.04 -31.2284 -68.6753 -26.2204 -1236.84 ENERGY: 1409100 6300.0516 12212.8801 4931.6026 251.3192 -113293.8834 1015.1945 1.8128 0.0000 35321.8471 -53259.1756 309.4681 -88581.0227 -53076.6508 308.6612 -11995.9925 100.4116 454310.8033 -10.4005 -11.5126 SMD 1409200 -16.6382 -6.38971 -8.94977 0 -0 81.9054 PRESSURE: 1409200 -11787.3 -589.164 -124.236 -589.164 -11526 -61.5276 -123.572 -77.3721 -13538.2 GPRESSURE: 1409200 314.652 -379.535 -211.045 -286.431 465.815 102.641 -248.674 23.0539 -1581.37 PRESSAVG: 1409200 548.034 -134.68 2.41406 -134.68 578.848 71.5095 7.32317 62.7512 -1116 GPRESSAVG: 1409200 549.106 -137.113 11.9412 -145.2 574.07 73.663 6.42396 55.5401 -1120.41 ENERGY: 1409200 6447.7057 12249.7303 4966.9191 249.6917 -113226.8486 976.6003 2.4663 0.0000 35207.8280 -53125.9073 308.4691 -88333.7353 -52945.5916 309.3887 -12283.8520 -266.9673 454277.2056 3.6287 0.9226 SMD 1409300 -16.8392 -6.84177 -8.74023 0 -0 8.76424 PRESSURE: 1409300 -11785.1 -159.915 -100.009 -159.915 -11745.5 117.986 -96.7141 108.639 -13439.5 GPRESSURE: 1409300 373.26 -85.8002 -90.3384 126.726 233.011 123.008 -206.531 114.833 -1306.59 PRESSAVG: 1409300 569.979 -52.5734 -69.337 -52.5734 723.109 44.4109 -66.4839 30.7891 -1165.57 GPRESSAVG: 1409300 567.362 -49.204 -73.8725 -60.6393 727.923 46.6835 -49.9151 36.9966 -1153.37 ENERGY: 1409300 6345.9325 12216.8158 4965.2698 240.4922 -113330.8853 1077.5034 1.3683 0.0000 35334.9226 -53148.5809 309.5826 -88483.5034 -52964.1676 309.1153 -12323.3630 -233.4382 454911.4699 42.5054 47.3054 SMD 1409400 -16.9332 -6.85534 -8.57873 0 0 -47.6858 PRESSURE: 1409400 -10886 -217.935 323.912 -217.935 -11578.4 -129.016 323.733 -126.361 -12147.3 GPRESSURE: 1409400 1288.91 -163.559 158.058 -183.716 792.108 4.5119 116.222 109.579 -134.543 PRESSAVG: 1409400 671.178 -91.6372 17.0188 -91.6372 445.562 29.0707 18.1396 27.0764 -1204.4 GPRESSAVG: 1409400 673.138 -98.4081 19.0882 -85.9223 449.013 36.7825 6.26532 17.6904 -1211.38 ENERGY: 1409400 6331.7560 12291.4200 5000.8585 218.9741 -113559.1651 1293.3691 1.6545 0.0000 35225.7469 -53195.3860 308.6261 -88421.1329 -53003.2176 309.1242 -11537.2445 648.8243 454728.4358 -29.2203 -29.7443 SMD 1409500 -16.7762 -6.74984 -8.32535 0 0 -136.058 PRESSURE: 1409500 -11777.2 559.105 258 559.105 -11582.7 -284.686 263.413 -295.558 -13165.4 GPRESSURE: 1409500 583.434 392.183 202.945 288.237 613.9 -143.579 104.84 -94.3776 -935.232 PRESSAVG: 1409500 676.667 -96.4791 154.988 -96.4791 496.9 -36.6392 158.811 -40.7193 -1205.29 GPRESSAVG: 1409500 672.29 -98.6211 148.842 -110.027 501.352 -51.8956 156.405 -24.693 -1212.43 ENERGY: 1409500 6393.9104 12196.1851 4986.2162 227.8751 -113328.3023 1144.0652 0.9374 0.0000 35107.5855 -53271.5275 307.5908 -88379.1130 -53081.7881 308.3635 -12175.1118 87.3674 455601.8756 -10.5753 -12.9285 SMD 1409600 -16.5895 -6.73166 -9.05545 0 -0 117.229 PRESSURE: 1409600 -11084.4 -359.902 246.524 -359.902 -11984.1 -107.874 245.582 -118.84 -13058.6 GPRESSURE: 1409600 798.467 -346.298 219.143 -220.302 201.8 85.6036 132.487 25.5816 -900.127 PRESSAVG: 1409600 703.542 -28.661 84.3103 -28.661 403.515 48.059 86.7941 37.9851 -1064.24 GPRESSAVG: 1409600 707.846 -26.4634 91.0918 -15.9031 397.779 59.5241 89.3146 34.2861 -1063.04 ENERGY: 1409600 6382.1573 12243.2287 4926.9717 230.0730 -113387.9206 1174.1064 0.7508 0.0000 35165.4675 -53265.1652 308.0980 -88430.6327 -53077.5013 308.7268 -12042.3372 33.3801 455823.9830 14.2717 14.1945 SMD 1409700 -16.7482 -6.99327 -8.87034 0 -0 52.5758 PRESSURE: 1409700 -11018.4 17.4579 268.004 17.4579 -11930.3 -388.361 269.912 -396.509 -13089.4 GPRESSURE: 1409700 810.057 12.9057 -28.1034 69.2649 578.725 -463.187 17.7009 -216.914 -1204.62 PRESSAVG: 1409700 760.098 -41.5346 86.3532 -41.5346 391.239 78.8028 86.2012 70.4539 -1105.69 GPRESSAVG: 1409700 763.38 -34.5512 88.5198 -43.3993 389.868 73.035 95.1995 63.8777 -1103.69 ENERGY: 1409700 6336.4643 12193.0316 4937.8447 257.4447 -113561.3695 1339.1980 0.5953 0.0000 35221.8712 -53274.9196 308.5921 -88496.7908 -53091.9413 308.4696 -12012.6884 61.3869 454963.8194 15.2145 16.5193 SMD 1409800 -16.625 -6.93268 -8.77458 0 -0 18.9599 PRESSURE: 1409800 -11646.1 -142.479 407.948 -142.479 -11948.6 86.0928 413.692 69.3751 -13646.5 GPRESSURE: 1409800 498.218 -192.762 181.314 -297.852 600.342 -82.8791 315.584 -44.4238 -1433.98 PRESSAVG: 1409800 769.841 16.6178 -2.91948 16.6178 531.462 -20.4657 2.41032 -33.5374 -1207.89 GPRESSAVG: 1409800 771.069 14.1247 -7.39116 19.6375 540.652 -21.3961 -1.37869 -30.2029 -1211.55 ENERGY: 1409800 6525.9539 12212.2822 4961.1123 235.3210 -113744.4222 1377.6597 1.6151 0.0000 35248.3223 -53182.1558 308.8239 -88430.4780 -52998.7502 309.1188 -12413.7326 -111.8079 455051.6814 31.1359 33.3892 SMD 1409900 -16.9178 -6.76044 -9.00437 0 -0 98.4416 PRESSURE: 1409900 -11522.4 5.64214 -166.663 5.64214 -12094.7 -230.015 -159.731 -241.101 -13494.3 GPRESSURE: 1409900 836.236 -198.348 82.5384 -10.1629 246.502 -116.237 101.481 -288.846 -1636.69 PRESSAVG: 1409900 700.962 -98.9203 72.8699 -98.9203 548.32 35.8796 77.7752 22.734 -1299.84 GPRESSAVG: 1409900 696.39 -90.8444 77.4128 -104.848 542.065 38.6395 69.6549 26.507 -1298.7 ENERGY: 1409900 6378.5397 12261.0526 5011.5520 233.0122 -113344.4907 1180.9772 1.0993 0.0000 35148.2331 -53130.0245 307.9470 -88278.2577 -52940.6312 309.3588 -12370.4593 -184.6518 455743.1599 -16.8532 -20.0830 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1410000 -16.5821 -6.88647 -8.94177 0 -0 76.3463 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1410000 -11836.8 243.757 -183.508 243.757 -11914.3 45.2455 -178.869 40.2716 -13126.4 GPRESSURE: 1410000 404.758 48.0367 -80.9568 -27.7713 470.756 259.142 -98.9454 1.00668 -1156.51 PRESSAVG: 1410000 786.434 -73.8186 27.8185 -73.8186 569.107 -20.8877 35.7861 -29.5658 -1348.87 GPRESSAVG: 1410000 785.413 -85.9227 16.8632 -63.7885 555.945 -27.8172 44.5801 -28.5267 -1340.68 TIMING: 1410000 CPU: 3458.97, 0.023/step Wall: 3458.97, 0.023/step, 37.3686 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410000 6397.6914 12302.7770 4996.9246 232.7154 -113247.6453 1120.9504 0.6209 0.0000 35067.1222 -53128.8434 307.2363 -88195.9656 -52947.0239 308.9845 -12292.4856 -93.6650 454760.0810 2.2226 0.2274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1410000 WRITING COORDINATES TO DCD FILE AT STEP 1410000 WRITING COORDINATES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART VELOCITIES SMD 1410100 -15.9148 -6.97049 -9.06224 0 -0 117.852 PRESSURE: 1410100 -11070.6 283.545 -174.133 283.545 -12430.5 -145.933 -180.195 -140.118 -13375.7 GPRESSURE: 1410100 904.524 224.262 -102.946 245.481 312.54 -52.192 -52.8886 52.4 -1373.62 PRESSAVG: 1410100 817.447 52.9215 59.6529 52.9215 426.435 -58.8896 56.0595 -55.6178 -1308.88 GPRESSAVG: 1410100 817.303 59.8142 61.9674 45.7508 434.449 -54.8729 49.8945 -72.5761 -1314.48 ENERGY: 1410100 6418.0219 12148.0391 4966.6152 235.8446 -113396.4901 1129.5304 1.6067 0.0000 35450.3063 -53046.5259 310.5935 -88496.8322 -52861.1667 309.5531 -12292.2750 -52.1859 455227.0063 -21.6660 -20.9094 SMD 1410200 -16.0375 -7.22817 -8.91825 0 -0 67.4806 PRESSURE: 1410200 -11420 76.589 -258.546 76.589 -12081.9 -334.53 -256.7 -338.517 -13836.1 GPRESSURE: 1410200 707.772 -123.234 -116.856 -10.888 260.107 -291.855 -67.9791 -331.416 -1439 PRESSAVG: 1410200 872.732 83.9041 -71.5535 83.9041 472.393 -30.179 -76.4349 -29.9562 -1314.6 GPRESSAVG: 1410200 862.157 79.5341 -72.5911 97.5825 475.826 -31.4749 -73.4248 -6.0405 -1306.57 ENERGY: 1410200 6354.9441 12285.7252 4922.5699 246.3598 -113130.1993 1062.2840 1.9787 0.0000 35266.2260 -52990.1116 308.9807 -88256.3376 -52803.6051 309.6124 -12446.0154 -157.0412 455773.4075 10.1752 10.4724 SMD 1410300 -16.6608 -7.10665 -8.44149 0 0 -98.4903 PRESSURE: 1410300 -11630.5 -85.5357 -370.128 -85.5357 -11385.4 208.937 -365.327 193.201 -13463.3 GPRESSURE: 1410300 577.379 -32.4235 -179.245 -201.155 704.191 26.8489 -161.682 7.11213 -1170.28 PRESSAVG: 1410300 835.907 42.4966 1.06996 42.4966 591.613 -33.816 4.75171 -42.6873 -1486.04 GPRESSAVG: 1410300 845.864 47.0782 8.77743 34.4916 586.45 -34.2016 9.34099 -54.0642 -1489.82 ENERGY: 1410300 6361.1372 12270.7734 4966.5498 248.0422 -113149.4964 1087.8551 1.7818 0.0000 35276.1345 -52937.2225 309.0676 -88213.3570 -52754.3859 309.6460 -12159.7161 37.0980 455123.9091 -19.5057 -19.1677 SMD 1410400 -16.5032 -7.28116 -8.79367 0 -0 23.5081 PRESSURE: 1410400 -11076.5 69.4428 -335.803 69.4428 -11063.1 495.548 -335.605 478.828 -13636.2 GPRESSURE: 1410400 1031.95 47.8266 -422.526 -190.031 910.693 14.9942 -405.026 212.222 -1375.48 PRESSAVG: 1410400 852.187 9.81572 -78.0172 9.81572 565.467 95.5038 -72.9152 80.4519 -1414.89 GPRESSAVG: 1410400 851.041 14.3623 -81.7706 10.3455 564.813 92.1842 -78.2307 69.0307 -1419.43 ENERGY: 1410400 6358.1502 12200.3198 5001.7796 251.4650 -113219.7509 1088.9344 2.0877 0.0000 35393.5260 -52923.4882 310.0961 -88317.0143 -52737.4558 309.3720 -11925.2867 189.0535 453924.7464 0.9221 -1.1932 SMD 1410500 -16.5169 -7.03596 -8.80301 0 -0 26.4051 PRESSURE: 1410500 -11059.5 49.7052 -341.231 49.7052 -11470.5 -271.384 -343.958 -281.391 -13775.4 GPRESSURE: 1410500 1018.98 155.714 -259.966 12.2152 656.695 -220.942 -289.68 -139.336 -1450.3 PRESSAVG: 1410500 764.089 35.6921 -62.8395 35.6921 532.945 82.4984 -65.6572 68.7758 -1331.82 GPRESSAVG: 1410500 765.419 30.7594 -73.6458 24.3699 540.977 85.0048 -63.4874 76.106 -1330.32 ENERGY: 1410500 6371.6220 12342.6861 4912.2089 251.0943 -113178.7556 1077.0532 2.3094 0.0000 35223.6163 -52998.1655 308.6074 -88221.7817 -52820.1995 310.2887 -12101.8055 75.1258 454204.1352 -11.5958 -7.9757 SMD 1410600 -16.4379 -7.51703 -8.2729 0 0 -158.1 PRESSURE: 1410600 -11604.2 -182.552 24.6274 -182.552 -11676.6 -149.982 36.5064 -152.566 -14032.6 GPRESSURE: 1410600 513.347 -2.19533 -113.351 55.1275 499.27 -135.726 -23.934 -106.398 -1539.58 PRESSAVG: 1410600 812.289 -22.0967 -44.3972 -22.0967 517.752 103.74 -40.1458 96.6249 -1239.13 GPRESSAVG: 1410600 815.198 -23.413 -35.756 -11.5216 516.151 114.571 -35.5973 102.285 -1242.42 ENERGY: 1410600 6413.2445 12216.8347 4935.8922 247.2927 -113180.4224 1065.0349 1.1633 0.0000 35181.9404 -53119.0195 308.2423 -88300.9599 -52935.0549 308.9009 -12437.7981 -175.6558 454530.9035 30.3029 29.6424 SMD 1410700 -16.0181 -7.90967 -8.0122 0 0 -249.013 PRESSURE: 1410700 -11646.7 -59.5355 573.656 -59.5355 -10869.6 158.81 584.627 157.646 -13284.5 GPRESSURE: 1410700 864.627 -97.9744 272.244 9.21429 1352.61 190.192 293.727 188.246 -1081.44 PRESSAVG: 1410700 749.881 -28.7428 89.0072 -28.7428 587.061 76.4291 99.4896 73.866 -1305.43 GPRESSAVG: 1410700 749.209 -40.403 88.2796 -28.7388 575.392 72.3314 92.2458 70.1258 -1293.93 ENERGY: 1410700 6390.2320 12273.7998 5010.8767 248.8412 -113764.3121 1391.7202 1.6174 0.0000 35272.4582 -53174.7666 309.0353 -88447.2247 -52990.5355 309.2600 -11933.6154 378.6013 454192.8677 10.5026 10.2238 SMD 1410800 -15.5219 -7.85693 -8.17181 0 0 -193.911 PRESSURE: 1410800 -11742.3 86.7877 -141.558 86.7877 -12020.5 73.1616 -139.697 72.7396 -13863.1 GPRESSURE: 1410800 811.852 195.278 -63.2554 50.3197 494.033 58.496 -50.8528 97.4266 -1487.72 PRESSAVG: 1410800 642.121 -12.187 -50.1372 -12.187 676.468 58.2504 -43.9843 57.5424 -1312.88 GPRESSAVG: 1410800 638.733 3.27726 -42.4485 -19.1581 678.648 47.4706 -30.8948 65.1379 -1314 ENERGY: 1410800 6411.1347 12328.6511 4947.4865 276.1754 -113596.2234 1194.1057 0.4028 0.0000 35255.0876 -53183.1796 308.8832 -88438.2672 -52992.9188 309.4503 -12541.9644 -60.6101 454482.6647 1.9049 1.1274 SMD 1410900 -16.1075 -7.76667 -7.81287 0 0 -318.954 PRESSURE: 1410900 -11008.7 -48.1639 -44.7517 -48.1639 -11536 187.834 -31.0947 179.446 -13743.9 GPRESSURE: 1410900 850.227 -181.635 26.7789 -51.6181 557.853 167.93 310.111 47.4284 -1398.61 PRESSAVG: 1410900 815.085 -59.8942 33.0134 -59.8942 490.347 -4.36812 41.9752 -7.56216 -1325.41 GPRESSAVG: 1410900 814.877 -63.083 37.2794 -58.7466 500.517 -5.74975 41.9131 -13.3884 -1332.11 ENERGY: 1410900 6394.8315 12195.0537 4948.4291 251.4401 -113374.3217 1219.2941 1.1930 0.0000 35262.9573 -53101.1229 308.9521 -88364.0802 -52926.6600 309.6848 -12096.1933 3.1578 454269.3285 -6.6604 -5.5709 SMD 1411000 -16.6179 -7.5229 -8.19463 0 0 -186.68 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1411000 -11435.1 507.786 25.8413 507.786 -11719 22.4411 35.507 17.0487 -13981.4 GPRESSURE: 1411000 373.174 308.373 -6.49056 368.079 181.541 -95.8808 -2.71178 -248.262 -1830.63 PRESSAVG: 1411000 817.184 -97.0252 -55.1227 -97.0252 475.388 66.9865 -45.5269 60.4748 -1283.56 GPRESSAVG: 1411000 819.574 -105.96 -47.1764 -95.447 471.115 75.408 -61.6096 63.2415 -1287.49 TIMING: 1411000 CPU: 3481.89, 0.0229242/step Wall: 3481.89, 0.0229242/step, 37.2391 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1411000 6406.3361 12344.5860 4946.8998 241.6163 -113108.2169 1001.4739 0.5138 0.0000 35030.3729 -53136.4181 306.9143 -88166.7910 -52955.2832 308.9890 -12378.4933 -425.3060 454639.1076 3.0057 1.0649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1411000 WRITING COORDINATES TO DCD FILE AT STEP 1411000 WRITING COORDINATES TO RESTART FILE AT STEP 1411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1411000 FINISHED WRITING RESTART VELOCITIES SMD 1411100 -16.4977 -7.5499 -8.18437 0 0 -190.59 PRESSURE: 1411100 -11083.8 -165.544 184.817 -165.544 -12093.2 -102.214 193.103 -107.042 -13128.8 GPRESSURE: 1411100 868.328 -139.652 -31.3078 76.9703 294.098 -190.51 135.071 -108.683 -1050.43 PRESSAVG: 1411100 804.679 -127.834 2.40755 -127.834 412.588 -2.7767 8.42829 -7.85135 -1260.44 GPRESSAVG: 1411100 799.02 -128.319 -17.8337 -119.269 421.293 2.91486 8.66439 -11.2545 -1259.47 ENERGY: 1411100 6389.6893 12308.4598 5018.1928 242.2245 -113376.4955 1180.6066 0.7990 0.0000 35161.2980 -53075.2256 308.0614 -88236.5236 -52890.1411 308.4203 -12101.9376 37.3322 454141.8200 -14.3895 -13.0516 SMD 1411200 -16.7174 -7.65685 -8.33662 0 0 -138.049 PRESSURE: 1411200 -11139 342.384 116.566 342.384 -11789.8 214.587 117.897 216.27 -13059.7 GPRESSURE: 1411200 679.159 313.1 86.671 130.455 454.516 197.333 146.524 140.691 -1159.45 PRESSAVG: 1411200 790.567 -45.818 116.225 -45.818 413.965 61.0109 121.431 60.2542 -1231.53 GPRESSAVG: 1411200 797.279 -36.8728 122.63 -54.9816 409.339 53.5579 131.162 69.0424 -1224.88 ENERGY: 1411200 6373.8539 12267.7944 4971.8684 254.6698 -113153.7299 966.2030 0.6925 0.0000 35308.2429 -53010.4051 309.3489 -88318.6479 -52822.5325 309.1122 -11996.1644 -8.5931 455218.8105 -9.0000 -6.0870 LDB: ============= START OF LOAD BALANCING ============== 3494.07 LDB: ============== END OF LOAD BALANCING =============== 3494.07 SMD 1411300 -16.5801 -7.2433 -8.75466 0 -0 6.82983 PRESSURE: 1411300 -11946.4 10.0641 327.302 10.0641 -12210.4 132.207 329.786 122.863 -13843.5 GPRESSURE: 1411300 82.4406 -27.8404 138.754 -358.343 258.675 240.902 427.224 -21.3196 -1671.98 PRESSAVG: 1411300 626.999 20.5035 -13.1292 20.5035 539.828 45.5577 -12.4943 39.3465 -1177.32 GPRESSAVG: 1411300 633.781 17.6115 -15.7247 21.6933 540.434 46.5383 -12.2273 35.8874 -1180.49 ENERGY: 1411300 6333.0828 12295.7301 4881.4840 252.3642 -113104.7087 1130.1569 0.4887 0.0000 35214.3082 -52997.0937 308.5259 -88211.4019 -52814.8717 308.7647 -12666.7946 -443.6215 455513.2118 -3.4991 -2.0929 LDB: ============= START OF LOAD BALANCING ============== 3496.36 LDB: TIME 3496.36 LOAD: AVG 1.50056 MAX 1.57131 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22114 LDB: TIME 3496.37 LOAD: AVG 1.50056 MAX 1.57131 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22114 LDB: ============== END OF LOAD BALANCING =============== 3496.37 SMD 1411400 -16.8669 -7.25493 -9.40876 0 -0 233.715 PRESSURE: 1411400 -11621.4 160.69 36.8287 160.69 -11638.8 -2.92683 34.8517 -12.4411 -13072.2 GPRESSURE: 1411400 789.328 -123.909 92.2791 14.4831 871.664 -61.7558 48.7051 3.03872 -756.35 PRESSAVG: 1411400 624.19 -75.5079 -16.9216 -75.5079 504.929 151.462 -14.9623 140.629 -1160.52 GPRESSAVG: 1411400 622.152 -81.4141 -21.8972 -65.4394 501.776 158.314 -11.3336 122.919 -1153.84 ENERGY: 1411400 6412.3947 12162.7784 4895.7398 255.1484 -113341.6560 1392.8994 0.7978 0.0000 35280.6713 -52941.2262 309.1073 -88221.8975 -52756.0097 309.3031 -12110.8123 301.5475 455434.9698 -10.4671 -9.9710 SMD 1411500 -16.9249 -7.20299 -9.62262 0 -0 307.659 PRESSURE: 1411500 -11426.1 -402.789 -274.606 -402.789 -11747.3 -94.9094 -273.535 -105.8 -13429.5 GPRESSURE: 1411500 722.297 -373.808 -137.22 -357.04 739.827 -41.8254 -387.602 -55.9808 -1223.35 PRESSAVG: 1411500 815.311 -100.067 -135.316 -100.067 566.443 -5.33579 -137.154 -16.892 -1286.57 GPRESSAVG: 1411500 814.551 -88.033 -125.578 -100.521 555.677 -11.3191 -146.513 -0.279685 -1292.09 ENERGY: 1411500 6277.2249 12364.7353 4885.9874 250.1352 -113220.7452 1261.1629 1.5861 0.0000 35143.8611 -53036.0523 307.9087 -88179.9134 -52847.7436 309.2048 -12200.9664 79.5919 455913.9646 31.7281 26.0451 SMD 1411600 -16.9405 -7.00402 -8.9213 0 -0 63.6773 PRESSURE: 1411600 -11224.5 -146.56 122.478 -146.56 -11885 -1.32693 129.426 -15.8113 -13176 GPRESSURE: 1411600 745.273 -95.5953 81.5717 149.087 397.056 137.274 42.1425 -15.7143 -1102.47 PRESSAVG: 1411600 626.039 -128.738 -64.2902 -128.738 537.749 -1.7233 -61.6814 -11.7664 -1262.84 GPRESSAVG: 1411600 625.406 -120.995 -65.813 -134.963 542.547 -3.41034 -54.0208 -11.7228 -1268.17 ENERGY: 1411600 6406.5170 12202.8988 4940.9878 256.5947 -113063.3825 1031.9314 2.1297 0.0000 35268.8687 -52953.4544 309.0039 -88222.3231 -52766.6238 309.1628 -12095.1661 13.2861 455865.8910 -33.0170 -33.4047 SMD 1411700 -16.8785 -7.10559 -8.34764 0 0 -135.957 PRESSURE: 1411700 -10906.2 -190.529 -141.447 -190.529 -11513.5 361.576 -136.957 353.442 -13672.8 GPRESSURE: 1411700 810.659 11.6659 -86.575 -7.75263 434.815 302.666 -191.312 148.794 -1712.89 PRESSAVG: 1411700 749.296 64.9499 117.147 64.9499 543.858 90.5179 124.786 79.9215 -1234.71 GPRESSAVG: 1411700 749.267 63.2112 116.947 55.824 538.592 82.8951 111.957 78.8975 -1231.06 ENERGY: 1411700 6361.7882 12284.9684 4952.2632 239.8149 -113114.4284 977.3611 0.9769 0.0000 35345.2704 -52951.9853 309.6733 -88297.2558 -52764.4692 308.5827 -12030.8185 -155.8041 455975.4331 19.4815 18.9342 SMD 1411800 -16.2306 -7.23619 -8.96282 0 -0 77.4053 PRESSURE: 1411800 -11601.7 -15.6291 -76.1901 -15.6291 -11990.7 13.5442 -70.5213 11.2151 -13206.5 GPRESSURE: 1411800 254.003 -33.3044 -33.3934 0.861487 218.746 11.0444 -73.7746 129.001 -1518.48 PRESSAVG: 1411800 753.446 -96.3204 27.0748 -96.3204 530.461 184.026 29.7837 178.437 -1228.85 GPRESSAVG: 1411800 764.214 -105.554 23.8479 -92.7005 533.992 194.893 36.0461 173.121 -1236.55 ENERGY: 1411800 6389.5715 12318.5362 4965.5156 233.7200 -113252.4394 1107.6903 1.2404 0.0000 35374.5133 -52861.6522 309.9295 -88236.1654 -52677.9591 309.9593 -12266.2851 -348.5773 455694.8490 18.3512 20.5531 SMD 1411900 -16.0736 -7.27363 -8.61184 0 0 -44.8709 PRESSURE: 1411900 -11453.8 -299.863 97.8539 -299.863 -11412.6 286.221 108.008 279.801 -13624.8 GPRESSURE: 1411900 642.151 -125.307 177.435 -123.303 744.665 191.862 212.355 200.008 -1463.61 PRESSAVG: 1411900 724.578 -103.76 105.08 -103.76 525.943 73.2525 113.968 67.6681 -1258.7 GPRESSAVG: 1411900 715.69 -108.912 112.057 -98.9586 529.972 72.0387 116.095 72.1427 -1247.48 ENERGY: 1411900 6316.1029 12214.5815 5011.8202 253.3417 -113260.1269 1156.9432 0.8626 0.0000 35347.3655 -52959.1093 309.6916 -88306.4748 -52773.8804 309.5465 -12163.7483 -25.5971 454877.9880 -2.7253 -0.6051 SMD 1412000 -16.3775 -7.60086 -8.4679 0 0 -95.2197 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1412000 -11346.9 -4.44 -32.3424 -4.44 -11055.7 -50.9224 -18.6535 -65.0586 -13506.5 GPRESSURE: 1412000 976.034 118.708 78.2961 -74.4331 953.681 -21.3795 30.7148 33.7465 -1217.39 PRESSAVG: 1412000 623.829 -29.0783 96.0286 -29.0783 653.362 76.8272 110.087 68.6584 -1271.09 GPRESSAVG: 1412000 625.067 -28.7536 92.3045 -27.934 646.212 67.8373 114.049 70.9018 -1267.79 TIMING: 1412000 CPU: 3504.75, 0.0228591/step Wall: 3504.75, 0.0228591/step, 37.127 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1412000 6320.2476 12371.4195 5015.6664 253.6381 -113421.9680 1203.4390 2.1117 0.0000 35299.6268 -52955.8188 309.2734 -88255.4456 -52774.7195 309.3825 -11969.6885 237.4404 454736.8791 2.0320 1.1642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1412000 WRITING COORDINATES TO DCD FILE AT STEP 1412000 WRITING COORDINATES TO RESTART FILE AT STEP 1412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1412000 FINISHED WRITING RESTART VELOCITIES SMD 1412100 -16.7819 -7.11912 -8.68439 0 0 -20.3621 PRESSURE: 1412100 -11278.9 -270.885 -23.579 -270.885 -11699.3 177.067 -1.71493 168.789 -13765 GPRESSURE: 1412100 990.633 -104.223 71.2463 -75.5747 656.343 78.7655 -37.8261 126.116 -1469.62 PRESSAVG: 1412100 622.054 -116.799 -5.74448 -116.799 630.208 42.1189 11.2247 30.2288 -1323.32 GPRESSAVG: 1412100 617.764 -106.934 -8.28877 -118.437 641.132 41.0969 1.87756 24.7867 -1317.74 ENERGY: 1412100 6290.7908 12228.6654 4893.0968 244.3325 -113236.8428 1270.9600 2.2949 0.0000 35357.3508 -52949.3516 309.7791 -88306.7024 -52755.9428 310.1624 -12247.7207 59.1200 455626.0571 -23.6847 -19.6151 SMD 1412200 -17.4665 -6.59428 -9.31997 0 -0 200.089 PRESSURE: 1412200 -11649.9 -200.19 378.293 -200.19 -12206.6 362.434 395.735 358.157 -13289.8 GPRESSURE: 1412200 840.408 -167.049 306.038 -124.119 414.163 250.178 289.107 184.044 -1275.95 PRESSAVG: 1412200 706.023 -88.5887 51.9753 -88.5887 683.56 71.7773 73.1566 63.2837 -1344.29 GPRESSAVG: 1412200 707.596 -100.332 49.142 -88.6371 682.634 78.08 77.1373 61.9718 -1354.1 ENERGY: 1412200 6348.9477 12268.0689 4947.5341 243.1198 -113198.7078 1290.1042 2.3834 0.0000 35123.4118 -52975.1379 307.7295 -88098.5497 -52792.1230 308.8888 -12382.0939 -7.1274 457275.0189 15.0962 12.0447 SMD 1412300 -17.4336 -6.51025 -9.60526 0 -0 298.85 PRESSURE: 1412300 -11754.5 -264.542 7.56472 -264.542 -11127.8 142.938 17.5264 137.919 -13746.5 GPRESSURE: 1412300 716.904 -197.691 90.0593 -102.671 821.41 44.1197 -21.91 189.83 -1378.29 PRESSAVG: 1412300 631.17 -157.243 -64.3248 -157.243 664.423 125.909 -48.4361 122.939 -1360.9 GPRESSAVG: 1412300 632.741 -145.196 -63.7623 -158.545 658.428 130.467 -54.9392 127.78 -1364.82 ENERGY: 1412300 6359.1485 12321.1519 4914.4025 249.6562 -113514.1552 1374.9629 3.1868 0.0000 35291.2539 -53000.3925 309.2000 -88291.6464 -52816.7187 309.4996 -12209.6155 53.3425 456133.9455 -21.7701 -24.5511 SMD 1412400 -17.2993 -6.63604 -9.52557 0 -0 270.819 PRESSURE: 1412400 -11713.9 -130.663 -230.388 -130.663 -10992.4 338.359 -220.564 329.891 -13551.9 GPRESSURE: 1412400 459.513 -164.496 -29.2543 -97.9181 913.807 -29.5324 81.4352 -92.0231 -1157.46 PRESSAVG: 1412400 731.762 -50.5466 -2.98333 -50.5466 628.051 72.0427 6.93069 67.5861 -1360.83 GPRESSAVG: 1412400 730.374 -61.8812 -4.7652 -39.8898 626.78 68.8652 10.4001 59.3642 -1355.57 ENERGY: 1412400 6355.9844 12242.8433 4932.4114 254.7948 -113380.3740 1326.8473 3.1945 0.0000 35381.5793 -52882.7190 309.9914 -88264.2983 -52703.8168 310.1621 -12086.0687 71.9544 455420.4465 -0.3376 0.5275 SMD 1412500 -17.1111 -7.05089 -9.04782 0 -0 104.504 PRESSURE: 1412500 -11442.3 -15.9187 -367.552 -15.9187 -11164.1 134.365 -360.505 118.758 -13108.3 GPRESSURE: 1412500 721.526 9.36314 -220.201 -182.837 845.991 3.89832 -93.1043 -55.2886 -646.131 PRESSAVG: 1412500 601.907 -47.8508 -217.051 -47.8508 653.516 122.43 -207.337 113.571 -1228.69 GPRESSAVG: 1412500 602.383 -35.7577 -210.963 -52.5101 663.071 128.997 -207.64 117.429 -1236.48 ENERGY: 1412500 6318.1734 12349.9303 4976.7114 251.7833 -113350.4792 1425.8926 1.5084 0.0000 35119.7230 -52906.7568 307.6972 -88026.4798 -52728.3734 309.8523 -11904.8735 307.1290 455474.3432 8.9102 9.6582 SMD 1412600 -17.03 -6.96971 -8.55569 0 0 -66.8064 PRESSURE: 1412600 -11748.3 -393.158 -309.217 -393.158 -11399.5 218.08 -302.884 195.728 -13029.3 GPRESSURE: 1412600 745.147 -178.639 -137.977 -153.445 771.587 -62.5154 -65.9246 9.37584 -678.384 PRESSAVG: 1412600 633.118 -37.1612 -130.327 -37.1612 624.454 44.711 -122.169 24.7911 -1313.03 GPRESSAVG: 1412600 636.112 -45.8044 -137.016 -36.2055 626.765 43.3988 -109.141 26.0747 -1314.84 ENERGY: 1412600 6404.3396 12282.0425 4960.5147 253.2055 -113368.7271 1364.6613 2.8361 0.0000 35207.4931 -52893.6343 308.4662 -88101.1274 -52711.2914 308.9802 -12059.0452 279.4499 454984.7532 -18.4848 -17.3203 SMD 1412700 -16.9553 -7.31191 -9.05694 0 -0 106.976 PRESSURE: 1412700 -11661.8 -330.034 -18.7973 -330.034 -11697 -32.6575 -4.82064 -43.844 -13053.9 GPRESSURE: 1412700 535.254 -105.785 -81.968 -88.9536 541.693 -42.9494 -41.0478 -175.308 -1078.85 PRESSAVG: 1412700 721.52 -101.194 -118.211 -101.194 488.427 4.6063 -107.035 -11.02 -1193.11 GPRESSAVG: 1412700 712.206 -99.7995 -118.854 -108.759 476.878 -0.393003 -109.265 -8.7108 -1189.18 ENERGY: 1412700 6416.7237 12420.7802 5046.3701 244.4418 -113229.3553 1083.6452 2.6107 0.0000 35153.7165 -52861.0672 307.9950 -88014.7837 -52680.8053 309.6774 -12137.5950 -0.6345 455776.2309 5.6133 -0.0319 SMD 1412800 -17.0308 -6.73111 -9.12739 0 -0 131.103 PRESSURE: 1412800 -12161.6 -99.6567 -193.919 -99.6567 -12312.7 201.303 -189.512 190.457 -13776.9 GPRESSURE: 1412800 18.0021 163.368 -299.562 112.092 -48.376 228.44 -195.99 63.2102 -1781.71 PRESSAVG: 1412800 606.129 -7.84298 -28.4238 -7.84298 567.331 4.59594 -18.1603 -7.75424 -1153.17 GPRESSAVG: 1412800 608.238 -4.53735 -30.7921 -7.25995 563.703 7.38057 -18.757 -3.45522 -1153.85 ENERGY: 1412800 6426.7667 12144.3550 5001.2408 251.5190 -113071.0653 939.1767 0.9575 0.0000 35387.2238 -52919.8258 310.0408 -88307.0496 -52733.1433 309.7403 -12750.3926 -604.0293 455940.9150 6.7624 6.0289 SMD 1412900 -17.1355 -7.28806 -9.44126 0 -0 239.792 PRESSURE: 1412900 -11194.5 -223.195 125.427 -223.195 -10959.7 413.458 128.472 412.89 -12695.9 GPRESSURE: 1412900 1132.37 69.3833 66.7631 154.093 1164.95 318.593 123.938 341.18 -933.226 PRESSAVG: 1412900 594.53 -95.8827 -43.4547 -95.8827 612.84 81.5784 -42.1885 77.2852 -1222.39 GPRESSAVG: 1412900 600.782 -104.506 -42.4973 -79.827 613.611 84.3709 -47.9237 67.19 -1221.89 ENERGY: 1412900 6335.6533 12275.9387 4913.7036 235.0707 -113419.8584 1322.1217 1.0805 0.0000 35392.8431 -52943.4468 310.0901 -88336.2899 -52761.5647 309.9690 -11616.7020 454.7004 455531.0197 -5.0057 -2.4978 SMD 1413000 -16.6879 -6.70989 -9.11013 0 -0 124.411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1413000 -11233.7 -78.6004 -308.601 -78.6004 -11646.3 72.682 -299.916 75.4821 -13475.1 GPRESSURE: 1413000 846.955 28.6634 -188.344 149.212 645.268 355.064 -43.6873 253.124 -1497.18 PRESSAVG: 1413000 684.748 1.0022 -97.5526 1.0022 605.654 -0.965659 -91.1525 -1.50973 -1220.74 GPRESSAVG: 1413000 680.362 13.7257 -101.794 -23.6768 608.117 -20.7229 -89.1885 8.82421 -1222.85 TIMING: 1413000 CPU: 3527.64, 0.0228856/step Wall: 3527.64, 0.0228856/step, 37.1637 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1413000 6398.9362 12049.1584 5017.8617 248.3821 -113200.3621 1185.0601 1.6545 0.0000 35318.9650 -52980.3442 309.4428 -88299.3091 -52799.8967 308.9928 -12118.3822 -1.6523 455674.7282 23.2192 21.8769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1413000 WRITING COORDINATES TO DCD FILE AT STEP 1413000 WRITING COORDINATES TO RESTART FILE AT STEP 1413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1413000 FINISHED WRITING RESTART VELOCITIES SMD 1413100 -16.8771 -7.06468 -8.66333 0 0 -31.1513 PRESSURE: 1413100 -11694.1 175.523 -266.566 175.523 -12079.3 -35.5719 -267.214 -31.9139 -13899.3 GPRESSURE: 1413100 52.8977 131.559 -129.683 112.169 289.52 -68.802 -119.157 162.92 -1757.48 PRESSAVG: 1413100 685.42 -0.656331 -57.3973 -0.656331 628.605 8.35644 -52.8507 11.1895 -1306.29 GPRESSAVG: 1413100 680.905 -10.6873 -49.7468 8.81131 629.912 31.4045 -46.854 5.09595 -1301.35 ENERGY: 1413100 6405.1040 12087.5199 4980.7340 251.3445 -113082.1212 1112.7835 1.1886 0.0000 35276.3059 -52967.1408 309.0691 -88243.4467 -52784.6209 309.2579 -12557.5758 -471.6874 455486.7542 2.5792 3.1554 SMD 1413200 -16.9492 -6.82768 -8.85432 0 -0 34.8507 PRESSURE: 1413200 -10710.3 -2.1456 -31.3995 -2.1456 -10556.5 -21.494 -32.2165 -14.5333 -12434.6 GPRESSURE: 1413200 1269.69 -155.171 -18.7854 -66.8137 1478.62 83.7752 -77.1535 55.2416 -437.043 PRESSAVG: 1413200 631.907 -48.0199 -67.9493 -48.0199 677.345 113.463 -68.7618 119.553 -1232.18 GPRESSAVG: 1413200 636.991 -41.1845 -67.7316 -44.719 685.336 106.507 -78.1138 118.604 -1226.91 ENERGY: 1413200 6360.7570 12031.2376 4991.4188 260.8702 -113473.4051 1438.1802 1.1134 0.0000 35436.7642 -52953.0638 310.4749 -88389.8280 -52767.6752 309.4020 -11233.8014 770.4235 454405.0110 25.6909 31.8064 SMD 1413300 -17.1066 -6.94137 -9.15938 0 -0 140.481 PRESSURE: 1413300 -11950 -172.651 -484.69 -172.651 -11718.8 325.385 -479.25 334.964 -13630.5 GPRESSURE: 1413300 274.856 106.967 -308.402 118.079 355.317 227.171 -316.155 185.207 -1443.02 PRESSAVG: 1413300 605.979 -67.0268 -41.7048 -67.0268 637.101 140.873 -38.5676 148.317 -1252.94 GPRESSAVG: 1413300 613.887 -70.4614 -35.7795 -64.3354 630.556 135.741 -34.7793 144.873 -1257.56 ENERGY: 1413300 6418.4980 12247.5090 5023.7929 231.9047 -113438.8211 1165.0442 1.0163 0.0000 35356.0959 -52994.9601 309.7681 -88351.0561 -52811.4819 309.1265 -12433.1170 -270.9479 455296.4573 -3.2858 -4.3706 SMD 1413400 -17.1483 -7.07718 -8.98622 0 -0 79.9771 PRESSURE: 1413400 -11810.4 -275.44 -270.575 -275.44 -11713.9 223.887 -266.522 226.205 -13614 GPRESSURE: 1413400 532.695 -109.278 -178.448 -112.826 573.915 159.135 -174.695 104.895 -1321.06 PRESSAVG: 1413400 708.936 -92.546 -49.1742 -92.546 643.697 172.189 -47.292 181.291 -1330.59 GPRESSAVG: 1413400 702.577 -83.3802 -52.6416 -95.0607 639.096 179.923 -41.4314 193.068 -1329.88 ENERGY: 1413400 6354.4789 12184.8117 5000.2490 260.7588 -113499.8551 1302.0943 0.4269 0.0000 35392.3594 -53004.6760 310.0858 -88397.0354 -52812.1216 309.9067 -12379.4279 -71.4833 454420.5154 7.3474 3.9323 SMD 1413500 -16.9627 -7.18483 -8.64858 0 0 -37.6656 PRESSURE: 1413500 -11611.2 -156.368 -198.665 -156.368 -11453.7 508.327 -184.368 501.494 -13393.8 GPRESSURE: 1413500 212.512 -23.3246 -53.4612 -101.273 671.096 223.483 -70.6057 129.224 -1387.18 PRESSAVG: 1413500 676.096 -49.8482 -69.77 -49.8482 755.999 132.554 -59.0912 128.986 -1321.78 GPRESSAVG: 1413500 671.856 -60.2768 -61.0496 -52.0089 749.719 129.161 -61.1555 117.765 -1326.22 ENERGY: 1413500 6423.7699 12165.8723 5034.8518 236.2782 -113330.6401 1303.2590 1.2189 0.0000 35202.0343 -52963.3557 308.4183 -88165.3901 -52773.3987 309.3805 -12152.9037 -167.8590 455876.9775 36.7706 31.7849 SMD 1413600 -16.5992 -7.43306 -8.70855 0 0 -17.1789 PRESSURE: 1413600 -10930.1 -59.5017 -283.223 -59.5017 -10940.7 298.047 -272.48 293.93 -12642.7 GPRESSURE: 1413600 1164.38 175.08 -29.7705 -155.059 1027.86 1.2053 -93.8881 72.9918 -737.625 PRESSAVG: 1413600 667.056 -64.0556 -113.946 -64.0556 623.422 129.697 -101.1 122.289 -1376.55 GPRESSAVG: 1413600 673.508 -59.3384 -125.431 -69.3099 624.46 136.327 -104.931 117.178 -1371.01 ENERGY: 1413600 6354.6215 12128.5925 5018.3241 250.2244 -113716.0109 1695.7236 1.3450 0.0000 35285.5431 -52981.6366 309.1500 -88267.1797 -52802.4958 309.5738 -11504.5223 484.8691 455198.1740 -28.6898 -24.3462 SMD 1413700 -16.9518 -7.45344 -9.09605 0 -0 117.089 PRESSURE: 1413700 -11800.9 -140.573 -552.905 -140.573 -11757.4 498.693 -547.353 492.187 -13579.4 GPRESSURE: 1413700 340.799 -55.5918 -88.1282 43.6402 370.867 406.25 -174.644 288.595 -1469.52 PRESSAVG: 1413700 701.977 -36.4074 -189.458 -36.4074 502.45 174.513 -183.56 167.376 -1212.08 GPRESSAVG: 1413700 692.289 -36.692 -192.127 -20.2844 520.602 183.092 -186.448 172.734 -1216.6 ENERGY: 1413700 6445.0003 12260.0801 5048.5059 241.2114 -113208.9026 1114.3568 2.3732 0.0000 35207.4357 -52889.9391 308.4657 -88097.3748 -52700.4499 309.7336 -12379.2617 -252.6184 456158.1631 -2.5504 -1.2362 SMD 1413800 -17.0233 -6.97369 -9.2013 0 -0 153.306 PRESSURE: 1413800 -12268.1 170.121 -356.638 170.121 -11589.2 341.862 -348.782 336.414 -13432.6 GPRESSURE: 1413800 46.9285 154.526 -110.247 22.976 390.702 270.433 -31.2968 298.245 -1459.51 PRESSAVG: 1413800 623.737 27.8975 -52.2785 27.8975 591.794 145.969 -46.7925 135.932 -1267.99 GPRESSAVG: 1413800 629.295 31.168 -51.5841 4.68239 584.4 138.131 -44.1811 143.253 -1268.11 ENERGY: 1413800 6375.7096 12182.2563 5073.5970 274.9688 -112960.6005 991.9851 2.2489 0.0000 35142.4353 -52917.3994 307.8962 -88059.8348 -52728.2127 309.2196 -12429.9407 -340.6263 456299.6433 -17.4867 -18.1377 SMD 1413900 -16.3965 -7.24222 -9.35198 0 -0 205.304 PRESSURE: 1413900 -11561.6 -207.687 -426.436 -207.687 -11397 471.439 -417.444 464.827 -13376.9 GPRESSURE: 1413900 450.282 44.0891 -112.181 -29.9103 663.416 334.525 -161.714 468.733 -1428.21 PRESSAVG: 1413900 523.603 18.7765 -4.48165 18.7765 645.879 106.449 5.88898 101.289 -1207.93 GPRESSAVG: 1413900 528.137 16.7366 1.99563 31.4261 635.931 96.959 6.85492 101.219 -1200.85 ENERGY: 1413900 6360.5875 12177.8152 4993.6794 238.2805 -113227.0248 1130.7388 2.8990 0.0000 35355.1066 -52967.9179 309.7595 -88323.0245 -52781.0711 308.7120 -12111.8083 -104.8363 455650.8077 -12.8165 -12.2611 SMD 1414000 -16.804 -7.02459 -8.70764 0 0 -18.8834 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1414000 -11399.6 -181.474 -262.342 -181.474 -11127.4 99.6796 -252.503 101.859 -12923.1 GPRESSURE: 1414000 699.143 -61.0561 -174.693 131.585 1123.92 2.49933 -29.1387 102.722 -1019.64 PRESSAVG: 1414000 567.854 -19.0096 -159.323 -19.0096 684.754 137.508 -149.756 136.742 -1269.61 GPRESSAVG: 1414000 562.024 -15.7027 -161.139 -26.9177 692.73 140.627 -151.937 134.026 -1277.41 TIMING: 1414000 CPU: 3550.54, 0.022901/step Wall: 3550.54, 0.022901/step, 37.1823 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1414000 6318.1473 12171.9525 5136.1292 233.7094 -113017.6826 1080.5931 1.8314 0.0000 35128.5166 -52946.8030 307.7742 -88075.3197 -52757.2260 309.4260 -11816.7184 267.8070 455234.1436 -5.6662 -7.5523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1414000 WRITING COORDINATES TO DCD FILE AT STEP 1414000 WRITING COORDINATES TO RESTART FILE AT STEP 1414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1414000 FINISHED WRITING RESTART VELOCITIES SMD 1414100 -17.0009 -6.76111 -9.21459 0 -0 156.878 PRESSURE: 1414100 -11495.9 253.337 181.581 253.337 -11377.5 -162.599 190.311 -163.91 -13693.5 GPRESSURE: 1414100 636.397 258.921 77.0445 213.643 625.037 3.60113 66.6707 -30.8446 -1696.01 PRESSAVG: 1414100 595.57 -61.1719 -71.6442 -61.1719 657.873 48.2408 -57.906 47.2942 -1276.21 GPRESSAVG: 1414100 592.752 -64.8073 -79.2677 -57.1824 652.682 59.1137 -66.1612 49.043 -1267.35 ENERGY: 1414100 6295.6715 12268.9289 5046.5102 247.0397 -113234.1548 974.8842 1.6318 0.0000 35464.1926 -52935.2959 310.7152 -88399.4885 -52743.5106 309.1814 -12188.9768 -144.8575 455108.1113 -7.5890 -7.3059 SMD 1414200 -16.9872 -7.10238 -9.71147 0 -0 329.147 PRESSURE: 1414200 -11334.5 34.6143 -134.098 34.6143 -11541.5 -166.854 -130.461 -168.601 -13202.7 GPRESSURE: 1414200 934.523 -13.0156 -122.786 68.3807 682.983 -90.664 -69.875 -98.4633 -1246.1 PRESSAVG: 1414200 515.541 36.4134 -143.501 36.4134 698.678 46.273 -138.958 46.0803 -1228.6 GPRESSAVG: 1414200 521.286 29.3669 -135.318 32.6159 702.881 33.3473 -126.797 50.501 -1231.88 ENERGY: 1414200 6453.2731 12241.5707 5019.2834 257.6261 -113138.5209 992.6285 1.1475 0.0000 35186.2186 -52986.7731 308.2798 -88172.9917 -52803.7736 309.0187 -12026.2557 123.8036 455856.3834 -4.7948 -2.5722 SMD 1414300 -16.767 -7.03723 -8.96462 0 -0 69.3466 PRESSURE: 1414300 -12026.6 65.6993 -354.071 65.6993 -11586.1 -86.3379 -361.438 -92.8595 -13923.3 GPRESSURE: 1414300 337.447 1.16109 -275.147 -83.6851 580.607 -34.6593 -143.822 67.8229 -1674.56 PRESSAVG: 1414300 501.516 -95.1119 20.3787 -95.1119 770.678 9.45779 17.7018 5.27901 -1289.75 GPRESSAVG: 1414300 504.085 -98.8681 17.2646 -84.9694 781.233 18.661 12.5859 -5.08755 -1289.1 ENERGY: 1414300 6465.0299 12302.2253 5019.0172 239.6337 -113219.4819 1047.2505 1.0657 0.0000 35100.3657 -53044.8939 307.5276 -88145.2597 -52864.2293 308.8577 -12512.0043 -252.1691 456301.5090 -5.8520 -1.2610 SMD 1414400 -16.8651 -8.06969 -8.53975 0 0 -78.598 PRESSURE: 1414400 -11476.1 57.9722 -101.848 57.9722 -11379.4 272.196 -102.814 260.248 -13798.5 GPRESSURE: 1414400 931.38 41.4157 -279.594 -39.0868 748.22 238.289 -100.436 268.01 -1244.61 PRESSAVG: 1414400 479.065 6.92642 -48.3179 6.92642 800.317 107.284 -53.3369 95.1046 -1298.09 GPRESSAVG: 1414400 473.467 21.8158 -41.7632 11.1921 799.12 95.4164 -52.3747 100.338 -1302.17 ENERGY: 1414400 6373.5142 12251.5399 4975.3418 253.5656 -113404.9569 1200.8769 1.8450 0.0000 35247.3474 -53100.9260 308.8153 -88348.2734 -52917.8695 309.1069 -12218.0018 144.9959 455461.7903 -6.2355 -9.8613 SMD 1414500 -15.8447 -8.04462 -8.25918 0 0 -176.413 PRESSURE: 1414500 -11794.8 -340.797 -180.079 -340.797 -11769.8 47.8378 -169.998 26.5938 -13989.9 GPRESSURE: 1414500 874.112 -52.966 -118.988 -189.427 803.885 114.327 -166.912 39.8881 -1452.22 PRESSAVG: 1414500 551.009 -115.123 -6.45623 -115.123 721.128 109.504 -2.80039 93.7037 -1314.39 GPRESSAVG: 1414500 552.639 -123.22 -9.5498 -121.444 718.041 110.442 2.21344 91.2219 -1316.92 ENERGY: 1414500 6339.7397 12140.3556 5011.0851 244.1003 -113380.9298 1230.4309 2.0473 0.0000 35261.1471 -53152.0237 308.9362 -88413.1709 -52962.6587 309.2009 -12518.1703 75.2592 456140.6936 -14.0845 -15.4129 SMD 1414600 -15.3766 -7.94938 -8.12946 0 0 -221.826 PRESSURE: 1414600 -12126.5 -218.075 -63.0792 -218.075 -11774.3 332.33 -55.0736 311.191 -13892.4 GPRESSURE: 1414600 344.096 -182.761 109.154 -279.626 521.033 268.286 -24.2574 42.1566 -1910.79 PRESSAVG: 1414600 544.549 -98.4838 64.6773 -98.4838 803.422 100.889 74.8889 77.6627 -1336.21 GPRESSAVG: 1414600 536.842 -98.4031 61.5749 -101.954 793.974 106.422 69.7821 76.5212 -1336.54 ENERGY: 1414600 6467.2048 12259.8610 4957.5343 242.3743 -113187.6313 1080.6300 2.6053 0.0000 35125.6122 -53051.8093 307.7488 -88177.4216 -52860.4634 308.2500 -12597.7199 -348.5526 457059.1860 3.9197 -1.9093 SMD 1414700 -15.2253 -8.09742 -8.01126 0 0 -263.235 PRESSURE: 1414700 -11809.2 71.5386 165.067 71.5386 -11486.6 80.3539 168.614 65.7298 -13269.9 GPRESSURE: 1414700 438.318 199.886 151.957 142.268 701.302 -125.288 33.4032 0.585569 -1378.65 PRESSAVG: 1414700 562.707 -15.8968 -15.7296 -15.8968 685.511 -7.09753 -9.15142 -23.5161 -1202.88 GPRESSAVG: 1414700 562.796 -17.5926 -14.3349 -13.9834 691.337 -6.47823 4.79833 -3.72856 -1211.58 ENERGY: 1414700 6471.9645 12202.7770 5006.4653 255.1713 -113453.4529 1274.0566 2.4871 0.0000 35188.7245 -53051.8064 308.3017 -88240.5309 -52869.1739 309.5952 -12188.6053 -79.6766 456398.2088 15.1111 14.1860 SMD 1414800 -15.4445 -7.8678 -8.24793 0 0 -181.364 PRESSURE: 1414800 -11819.2 -171.2 383.553 -171.2 -10866.2 44.6828 378.84 33.2769 -13193 GPRESSURE: 1414800 530.04 -126.32 323.948 50.1529 719.451 -7.88108 374.795 -60.7215 -1171.32 PRESSAVG: 1414800 510.709 -29.5711 -21.4866 -29.5711 679.232 109.803 -22.8113 98.2999 -1241.37 GPRESSAVG: 1414800 515.378 -24.2229 -26.9078 -22.0769 677.458 110.397 -37.9882 87.1893 -1229.4 ENERGY: 1414800 6407.6783 12263.4293 4998.6797 259.4750 -113461.7339 1123.5481 2.6161 0.0000 35351.5254 -53054.7820 309.7281 -88406.3074 -52866.7054 309.5217 -11959.4622 26.0563 456689.6143 -17.1423 -12.1869 SMD 1414900 -16.0037 -7.67604 -8.71859 0 0 -18.2075 PRESSURE: 1414900 -11861.5 -43.7872 -15.9062 -43.7872 -11540 387.452 -19.4487 376.468 -13134.4 GPRESSURE: 1414900 186.542 -56.9756 9.15853 -47.1688 415.863 254.792 -85.0303 81.1899 -1298.53 PRESSAVG: 1414900 589.104 -1.85394 4.23648 -1.85394 660.861 81.4752 -1.12315 69.6624 -1368.69 GPRESSAVG: 1414900 587.9 -1.43224 10.1154 -14.7957 664.03 78.1538 7.28123 65.2904 -1368.63 ENERGY: 1414900 6362.9837 12357.6111 4965.8954 243.7486 -113290.1888 1178.2665 2.4925 0.0000 35171.2080 -53007.9829 308.1483 -88179.1910 -52814.1730 308.7278 -12178.6130 -232.0420 457620.7984 -39.5746 -38.9010 SMD 1415000 -16.7332 -7.18965 -8.74777 0 0 -8.41884 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1415000 -11598.3 -348.781 -146.737 -348.781 -10810.4 -33.8815 -141.638 -56.1042 -12942.1 GPRESSURE: 1415000 631.046 -210.805 -110.491 -87.7978 1192.07 43.4675 -32.4446 -97.956 -933.259 PRESSAVG: 1415000 529.618 -138.855 -81.7987 -138.855 717.616 -13.8274 -82.1306 -31.4365 -1184.01 GPRESSAVG: 1415000 547.74 -140.02 -93.3203 -129.28 709.333 -18.4988 -76.5871 -28.1622 -1183.39 TIMING: 1415000 CPU: 3573.36, 0.0228232/step Wall: 3573.36, 0.0228232/step, 37.0497 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1415000 6355.7467 12165.1741 4997.6967 253.8061 -113589.6378 1512.6610 2.3476 0.0000 35331.8380 -52970.3676 309.5556 -88302.2056 -52786.3871 309.1369 -11783.5866 296.6203 456514.5697 21.0749 24.5598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1415000 WRITING COORDINATES TO DCD FILE AT STEP 1415000 WRITING COORDINATES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART VELOCITIES SMD 1415100 -17.0016 -7.00498 -9.33035 0 -0 193.62 PRESSURE: 1415100 -11701.5 3.03938 -54.8436 3.03938 -11448.6 47.3662 -55.7332 43.1205 -13495.7 GPRESSURE: 1415100 530.797 172.916 -126.876 126.08 916.571 35.3134 -60.8114 15.623 -1397.29 PRESSAVG: 1415100 464.618 -10.873 96.1965 -10.873 745.827 -21.9765 95.322 -37.2611 -1119.73 GPRESSAVG: 1415100 455.397 -16.8635 103.793 -22.4901 756.844 -15.0924 91.0173 -37.3479 -1114.14 ENERGY: 1415100 6448.6947 12295.2353 4979.2709 264.9810 -113436.3222 1420.1188 1.1757 0.0000 35081.3552 -52945.4906 307.3610 -88026.8458 -52763.6075 309.1010 -12215.2633 16.6930 457063.5985 30.2394 32.7007 SMD 1415200 -17.3536 -7.14946 -9.38283 0 -0 211.503 PRESSURE: 1415200 -12083.3 -506.838 -135.657 -506.838 -12192.7 -183.907 -138.876 -193.764 -13992.1 GPRESSURE: 1415200 305.415 -277.211 -42.659 -202.473 141.249 114.682 -146.404 -22.5832 -1890.3 PRESSAVG: 1415200 579.525 -84.7819 -60.1245 -84.7819 640.543 -29.539 -62.1072 -38.0519 -1241.69 GPRESSAVG: 1415200 584.514 -74.6914 -56.5478 -79.8339 645.717 -35.762 -64.3104 -41.0886 -1244.82 ENERGY: 1415200 6434.5783 12258.2625 5058.4797 251.6634 -113430.4691 1264.5238 1.6649 0.0000 35277.6345 -52883.6621 309.0807 -88161.2966 -52699.1357 309.4207 -12756.0463 -481.2122 457933.3208 -7.2081 -4.8615 LDB: ============= START OF LOAD BALANCING ============== 3585.58 LDB: ============== END OF LOAD BALANCING =============== 3585.58 SMD 1415300 -17.8021 -6.91732 -8.93928 0 -0 57.0703 PRESSURE: 1415300 -11717.8 -212.124 -420.475 -212.124 -11721 -281.853 -423.629 -298.813 -13125.5 GPRESSURE: 1415300 918.976 -137.942 -235.786 1.74101 696.856 70.9384 -77.2604 -151.631 -1068.57 PRESSAVG: 1415300 485.854 -107.662 -67.119 -107.662 695.851 10.4689 -69.8809 0.0645701 -1153.28 GPRESSAVG: 1415300 478.89 -111.642 -69.8959 -108.322 687.651 10.504 -70.8923 -5.11173 -1158.72 ENERGY: 1415300 6405.5935 12227.6768 4989.4360 237.7508 -113460.1290 1511.2864 1.5377 0.0000 35194.1286 -52892.7194 308.3491 -88086.8480 -52702.2079 308.9499 -12188.1095 182.4199 457305.9357 9.4734 2.6069 LDB: ============= START OF LOAD BALANCING ============== 3587.86 LDB: TIME 3587.86 LOAD: AVG 1.50943 MAX 1.54483 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22989 LDB: TIME 3587.86 LOAD: AVG 1.50943 MAX 1.54483 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22989 LDB: ============== END OF LOAD BALANCING =============== 3587.87 SMD 1415400 -17.3652 -6.87426 -9.13393 0 -0 124.343 PRESSURE: 1415400 -11615.5 -281.356 -226.255 -281.356 -11641.3 48.7183 -216.559 37.9324 -13630.6 GPRESSURE: 1415400 918.894 -281.37 5.36748 -202.529 730.258 -14.2597 189.563 29.6658 -1282.85 PRESSAVG: 1415400 575.597 -34.7052 -90.6268 -34.7052 639.335 -19.59 -86.8452 -34.3375 -1250.72 GPRESSAVG: 1415400 581.102 -48.6053 -94.2032 -33.9448 624.939 -17.0247 -84.5879 -40.7697 -1247.87 ENERGY: 1415400 6466.7430 12199.7200 4995.1600 230.1029 -113351.2223 1331.3788 1.4913 0.0000 35263.1721 -52863.4542 308.9540 -88126.6262 -52681.6366 309.0638 -12295.7957 122.1019 456156.5591 -11.9278 -13.9444 SMD 1415500 -16.6784 -7.0445 -9.23985 0 -0 160.791 PRESSURE: 1415500 -11451.9 -189.211 -168.795 -189.211 -11795.3 21.8468 -160.423 9.51678 -12794.6 GPRESSURE: 1415500 773.868 -230.426 -35.4211 -342.424 564.373 48.9703 -143.326 -54.7512 -629.501 PRESSAVG: 1415500 607.94 -96.8011 -8.13168 -96.8011 553.054 7.93315 0.986784 -2.34263 -1189.44 GPRESSAVG: 1415500 599.699 -86.7678 -3.25397 -101.999 564.611 9.06897 -3.32189 10.5111 -1189.79 ENERGY: 1415500 6342.5116 12186.5832 4978.0871 245.3225 -113583.5097 1491.6990 1.9383 0.0000 35412.0567 -52925.3113 310.2584 -88337.3679 -52730.1285 308.9379 -12013.9307 236.2468 457042.8145 -9.4802 -8.4920 SMD 1415600 -16.5773 -6.96176 -8.65011 0 0 -44.4271 PRESSURE: 1415600 -11675.7 -85.3026 -319.705 -85.3026 -11807.8 52.2646 -304.907 42.4928 -14003.1 GPRESSURE: 1415600 439.679 -127 -360.827 -126.333 232.965 -157.611 -313.426 -130.08 -1981.03 PRESSAVG: 1415600 682.923 -138.829 -71.6712 -138.829 590.214 25.0911 -59.6862 13.967 -1205.89 GPRESSAVG: 1415600 684.814 -138.267 -76.6993 -126.882 588.156 26.447 -55.4948 6.03808 -1210.85 ENERGY: 1415600 6354.7463 12179.3837 4971.4781 239.0576 -113038.5301 1223.5108 3.4424 0.0000 35233.1772 -52833.7340 308.6912 -88066.9111 -52643.5603 309.6188 -12495.5417 -436.1297 458013.0359 22.4152 20.7065 SMD 1415700 -16.5492 -7.11791 -8.23702 0 0 -188.28 PRESSURE: 1415700 -11769.7 -12.5256 -105.128 -12.5256 -11477.4 516.563 -84.3 500.774 -13838.6 GPRESSURE: 1415700 596.113 -78.3673 -143.928 31.3249 558.622 278.217 22.0028 230.967 -1585.16 PRESSAVG: 1415700 720.529 -24.1693 -38.1748 -24.1693 584.398 74.7796 -20.8742 60.7944 -1281.69 GPRESSAVG: 1415700 724.639 -33.4493 -31.1029 -29.7593 584.952 71.3264 -29.4554 65.4762 -1282.84 ENERGY: 1415700 6433.7525 12464.9486 4956.8351 258.0507 -113343.5061 1195.0432 4.6000 0.0000 35216.5040 -52813.7720 308.5451 -88030.2760 -52635.3419 308.9794 -12361.8772 -143.4762 456405.0732 7.7446 8.9184 SMD 1415800 -16.3941 -7.40933 -8.57085 0 0 -72.6565 PRESSURE: 1415800 -11917.9 176.82 283.016 176.82 -11622.5 211.169 296.972 195.375 -13579.5 GPRESSURE: 1415800 673.575 189.924 271.495 -5.08896 581.392 154.783 357.829 46.8017 -1446.56 PRESSAVG: 1415800 677.267 -112.968 -5.25876 -112.968 594.758 182.978 12.2586 167.071 -1263.36 GPRESSAVG: 1415800 670.313 -106.16 -13.7948 -108.962 589.179 184.177 26.7682 162.104 -1259.06 ENERGY: 1415800 6404.8639 12258.1864 5013.7915 257.5577 -113400.1326 1222.8811 4.1536 0.0000 35331.1020 -52907.5964 309.5491 -88238.6984 -52722.9856 309.7014 -12373.2758 -63.8651 456215.5764 2.8874 0.1447 SMD 1415900 -16.3695 -7.18435 -8.86101 0 -0 27.795 PRESSURE: 1415900 -11427.7 -278.504 -110.013 -278.504 -11129.8 -59.1322 -103.625 -83.1941 -13195.9 GPRESSURE: 1415900 920.973 -231.183 -168.001 -286.184 803.35 -91.3667 14.5555 -79.4343 -1114.09 PRESSAVG: 1415900 661.733 -118.855 -2.74891 -118.855 632.226 69.6646 8.15492 50.1656 -1406.33 GPRESSAVG: 1415900 656.515 -117.343 14.159 -121.745 640.373 65.8159 -1.41669 48.5195 -1395.83 ENERGY: 1415900 6406.1126 12292.5244 5003.4606 242.7355 -113420.8673 1208.3524 4.8367 0.0000 35334.2677 -52928.5774 309.5769 -88262.8451 -52745.5388 309.7259 -11917.7738 203.4102 455445.8814 -37.4583 -32.9818 SMD 1416000 -16.6254 -6.80592 -9.17509 0 -0 136.557 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1416000 -12013.7 -314.091 -99.0865 -314.091 -12189.9 63.8745 -96.7399 36.2859 -13951 GPRESSURE: 1416000 468.56 -20.4803 13.3849 -267.154 -2.81451 16.656 115.793 124.428 -1666.93 PRESSAVG: 1416000 711.956 -70.683 -23.4922 -70.683 719.672 107.643 -16.1376 81.9644 -1385.09 GPRESSAVG: 1416000 719.181 -76.7823 -36.8768 -73.5216 720.524 106.26 -10.5685 92.5562 -1393.79 TIMING: 1416000 CPU: 3596.27, 0.0229059/step Wall: 3596.27, 0.0229059/step, 37.1776 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1416000 6556.9084 12303.2886 4963.0280 241.5978 -113392.5968 1164.5799 5.7700 0.0000 35234.5786 -52922.8454 308.7035 -88157.4241 -52747.7359 309.9289 -12718.1929 -400.3936 455579.8648 15.5119 15.3059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1416000 WRITING COORDINATES TO DCD FILE AT STEP 1416000 WRITING COORDINATES TO RESTART FILE AT STEP 1416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1416000 FINISHED WRITING RESTART VELOCITIES SMD 1416100 -17.1427 -7.06342 -9.3491 0 -0 196.662 PRESSURE: 1416100 -11878.1 -76.3399 -192.981 -76.3399 -11662.6 -19.5714 -193.729 -33.3982 -13497.4 GPRESSURE: 1416100 302.003 91.4463 -1.42979 3.6967 687.836 125.74 -109.165 75.6811 -1183.69 PRESSAVG: 1416100 708.517 -68.8733 -32.5689 -68.8733 607.731 48.069 -33.3163 29.0092 -1279.29 GPRESSAVG: 1416100 704.141 -56.7393 -27.4478 -66.7536 612.226 46.8873 -42.4016 25.5845 -1285.78 ENERGY: 1416100 6330.2220 12128.8859 4925.0891 237.9994 -113034.1471 1084.1462 2.5258 0.0000 35332.1338 -52993.1450 309.5582 -88325.2788 -52806.0378 309.2488 -12346.0607 -64.6172 455752.1127 12.3191 10.1947 SMD 1416200 -17.0214 -6.41927 -9.1138 0 -0 114.572 PRESSURE: 1416200 -11556.3 -216.428 -9.44148 -216.428 -11283.5 107.04 -7.92723 94.9368 -13246.3 GPRESSURE: 1416200 607.12 -63.3206 106.384 15.5892 959.947 188.621 -51.7491 89.5317 -1127.58 PRESSAVG: 1416200 628.524 -27.0019 -113.591 -27.0019 614.296 73.334 -113.429 59.722 -1232.2 GPRESSAVG: 1416200 625.227 -41.599 -111.438 -30.8028 612.371 77.7912 -120.512 53.0065 -1223.08 ENERGY: 1416200 6373.6815 12301.6743 4945.9856 248.8220 -113306.1738 1312.3947 1.7509 0.0000 35208.2736 -52913.5913 308.4730 -88121.8649 -52732.0405 309.6089 -12028.7099 146.4942 455840.9681 3.5407 4.8409 SMD 1416300 -16.9455 -6.63052 -8.87526 0 -0 31.3561 PRESSURE: 1416300 -11253.9 41.9923 -331.209 41.9923 -12065.4 22.3206 -327.263 8.37622 -13470.3 GPRESSURE: 1416300 859.229 -69.1698 -81.5046 122.285 589.436 -106.944 -152.191 -11.9127 -1079.24 PRESSAVG: 1416300 612.913 2.34859 -114.56 2.34859 732.162 0.67865 -111.304 -12.1275 -1336.27 GPRESSAVG: 1416300 619.517 4.53367 -116.23 3.02368 732.749 3.1252 -92.2006 -10.2144 -1340.23 ENERGY: 1416300 6397.8509 12273.3099 4981.5006 235.0018 -113587.7692 1375.6053 2.0839 0.0000 35333.4132 -52989.0035 309.5694 -88322.4167 -52806.7788 309.3751 -12263.2141 123.1413 455286.9466 2.9337 4.0108 SMD 1416400 -16.5293 -6.7931 -8.80448 0 -0 6.41964 PRESSURE: 1416400 -11373.6 -13.5957 -15.5719 -13.5957 -11209.4 491.719 -8.63776 473.894 -13756 GPRESSURE: 1416400 918.901 -2.19537 -153.942 -130.051 1128.97 222.071 -265.524 410.729 -1312.69 PRESSAVG: 1416400 723.56 9.37442 -92.1862 9.37442 720.552 21.1344 -86.7543 3.69338 -1460.1 GPRESSAVG: 1416400 716.136 21.7146 -87.2521 -1.0188 715.346 14.9896 -100.776 19.3538 -1454.29 ENERGY: 1416400 6368.7484 12369.9772 4972.3481 254.4676 -113628.6153 1450.9957 3.7190 0.0000 35237.8828 -52970.4764 308.7324 -88208.3593 -52781.2046 309.4086 -12112.9866 245.0602 454515.3686 -5.3296 -7.6026 SMD 1416500 -17.3447 -6.85586 -8.88572 0 -0 34.2958 PRESSURE: 1416500 -11393.3 216.878 -504.934 216.878 -11549.9 -316.462 -504.917 -350.838 -13503.6 GPRESSURE: 1416500 488.601 266.182 -121.904 152.116 701.063 -84.5157 -375.455 -175.176 -1271.2 PRESSAVG: 1416500 694.446 -44.1983 -125.633 -44.1983 577.254 -30.1822 -123.299 -56.1814 -1134.05 GPRESSAVG: 1416500 691.464 -47.5341 -137.419 -31.8932 565.239 -19.9015 -115.777 -66.1092 -1129.84 ENERGY: 1416500 6316.3470 12301.2198 4974.3543 272.4577 -113324.1911 1240.9996 3.5854 0.0000 35201.1820 -53014.0453 308.4109 -88215.2273 -52822.4682 309.4100 -12148.9511 -27.1776 455457.4281 45.8832 42.2889 SMD 1416600 -17.5787 -6.85162 -9.05447 0 -0 92.5698 PRESSURE: 1416600 -11792.6 -13.9513 -294.308 -13.9513 -11388.8 -424.155 -293.827 -450.33 -13171.3 GPRESSURE: 1416600 420.305 -62.1793 -78.3842 81.265 834.123 -80.906 -171.289 -260.222 -1084.65 PRESSAVG: 1416600 620.864 -28.0967 -157.317 -28.0967 637.555 7.9401 -157.178 -21.8599 -1269.21 GPRESSAVG: 1416600 625.901 -18.3073 -145.508 -31.5022 655.429 3.85529 -164.99 -11.4273 -1281.64 ENERGY: 1416600 6365.7807 12185.0759 4983.7414 253.1751 -113392.6774 1316.7031 2.6746 0.0000 35269.3572 -53016.1694 309.0082 -88285.5266 -52823.6068 308.8355 -12117.5539 56.5919 455065.3364 -3.5964 -0.1028 SMD 1416700 -17.2504 -6.94801 -9.23107 0 -0 153.573 PRESSURE: 1416700 -11742.4 26.2819 -224.831 26.2819 -12180.7 11.503 -227.662 -16.0622 -13212.1 GPRESSURE: 1416700 755.346 139.305 -110.004 121.578 445.301 84.2028 -99.7126 -116.871 -767.26 PRESSAVG: 1416700 605.165 -103.551 -46.0835 -103.551 650.665 -33.4545 -46.5458 -62.1908 -1227.13 GPRESSAVG: 1416700 615.233 -105.872 -51.3097 -107.095 640.558 -30.8101 -42.3346 -72.2375 -1221.27 ENERGY: 1416700 6386.3030 12193.3227 4993.8788 260.0549 -113459.9627 1301.4729 3.2046 0.0000 35290.1010 -53031.6248 309.1899 -88321.7258 -52846.1016 308.9846 -12378.3824 144.4621 455901.1134 9.5660 11.5071 SMD 1416800 -17.1846 -7.21786 -8.91652 0 -0 43.9521 PRESSURE: 1416800 -11360.6 31.0819 214.293 31.0819 -11414 15.6436 208.824 -14.2001 -12840.8 GPRESSURE: 1416800 955.787 39.8238 126.933 85.3242 823.764 149.341 57.328 -23.0843 -925.433 PRESSAVG: 1416800 603.631 -15.3536 -61.1266 -15.3536 514.86 -113.172 -65.6012 -142.772 -1072.5 GPRESSAVG: 1416800 593.825 -35.7643 -63.28 -3.82939 515.559 -113.318 -62.534 -148.832 -1077.51 ENERGY: 1416800 6359.3637 12411.3715 4932.4070 258.3591 -113442.7305 1245.5085 4.6313 0.0000 35186.8178 -53044.2715 308.2850 -88231.0893 -52855.6457 308.7322 -11871.8086 284.7056 455775.8976 15.3320 10.6242 SMD 1416900 -16.8649 -7.21415 -8.61274 0 0 -61.9254 PRESSURE: 1416900 -11407.9 -362.581 -317.132 -362.581 -11419.9 371.512 -326.292 353.993 -13164.8 GPRESSURE: 1416900 805.82 -170.418 -118.928 -309.749 764.837 73.2768 -146.561 27.3831 -1287.29 PRESSAVG: 1416900 683.42 -39.6585 0.563537 -39.6585 614.371 87.9865 -7.27197 65.8906 -1243.28 GPRESSAVG: 1416900 681.375 -26.5431 2.30882 -52.3174 611.981 76.967 -18.1816 62.5195 -1240.98 ENERGY: 1416900 6357.8321 12093.0580 5023.6537 250.1790 -113647.3903 1435.3877 2.1669 0.0000 35425.3644 -53059.7485 310.3750 -88485.1129 -52868.0527 309.4509 -11997.5323 94.4568 455156.4333 18.1692 17.4584 SMD 1417000 -16.7298 -6.95265 -8.91608 0 -0 43.1041 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1417000 -11841.2 -198.311 -45.645 -198.311 -11923.7 429.766 -58.6458 416.267 -13112.7 GPRESSURE: 1417000 337.762 -161.066 -157.504 -210.761 298.14 330.929 -82.2896 256.018 -1231.51 PRESSAVG: 1417000 688.97 -30.3484 26.2439 -30.3484 551.455 5.47817 17.8287 -8.02817 -1257.96 GPRESSAVG: 1417000 689.655 -30.0219 22.5049 -19.3579 559.003 14.9696 18.3578 2.09448 -1257.92 TIMING: 1417000 CPU: 3619.12, 0.0228539/step Wall: 3619.12, 0.0228539/step, 37.0868 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1417000 6362.0512 12252.6322 5010.4805 273.0693 -113221.7345 1174.9993 2.8030 0.0000 35131.2243 -53014.4746 307.7979 -88145.6989 -52831.4407 308.9521 -12292.5345 -198.5352 456370.5601 -5.8446 -3.0880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1417000 WRITING COORDINATES TO DCD FILE AT STEP 1417000 WRITING COORDINATES TO RESTART FILE AT STEP 1417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1417000 FINISHED WRITING RESTART VELOCITIES SMD 1417100 -17.0705 -6.6752 -9.13668 0 -0 119.394 PRESSURE: 1417100 -10950 127.951 360.934 127.951 -11457.4 68.2492 352.908 56.1126 -13034.8 GPRESSURE: 1417100 1092.38 81.5195 194.736 293.087 801.522 -120.644 165.774 -2.81653 -1010.23 PRESSAVG: 1417100 584.027 -139.501 56.0668 -139.501 607.587 115.886 48.0788 104.213 -1135.34 GPRESSAVG: 1417100 584.94 -147.081 55.3724 -137.086 608.407 109.389 60.3287 106.863 -1131.43 ENERGY: 1417100 6396.7258 12268.5781 5000.8772 243.6099 -113484.9093 1363.0464 0.7520 0.0000 35153.7653 -53057.5545 307.9954 -88211.3198 -52875.6402 308.6246 -11814.0527 294.5595 455541.3248 18.7579 20.6390 SMD 1417200 -17.7511 -6.72754 -8.98639 0 -0 66.8363 PRESSURE: 1417200 -11420.3 -246.738 204.033 -246.738 -12379.9 480.249 199.819 470.787 -13695.3 GPRESSURE: 1417200 622.573 -113.883 63.341 -181.914 126.818 394.243 -2.19241 90.5856 -1803.59 PRESSAVG: 1417200 662.303 54.6161 2.19611 54.6161 707.012 42.7404 -6.21529 35.5148 -1362.22 GPRESSAVG: 1417200 665.641 52.756 2.43293 51.9269 705.056 46.2266 -6.52237 26.838 -1357.21 ENERGY: 1417200 6377.1886 12342.9409 4997.3452 253.4888 -113418.7361 1113.7875 0.4598 0.0000 35221.3265 -53112.1985 308.5874 -88333.5251 -52924.9203 309.4467 -12498.5071 -351.3987 455253.7896 2.3634 4.4955 SMD 1417300 -17.4791 -6.21318 -9.21514 0 -0 145.955 PRESSURE: 1417300 -11981.4 -173.411 225.406 -173.411 -11950 428.905 219.5 423.774 -13189.9 GPRESSURE: 1417300 574.117 -241.584 89.8609 -268.368 756.578 348.483 114.78 220.615 -1111.2 PRESSAVG: 1417300 607.739 -102.721 33.0362 -102.721 781.944 145.929 26.6459 137.349 -1345.6 GPRESSAVG: 1417300 610.16 -88.9881 28.9436 -104.38 789.914 147.83 24.1848 134.476 -1345.25 ENERGY: 1417300 6517.5633 12184.6657 5021.0727 254.2524 -113320.1816 1131.0580 0.4626 0.0000 35126.7300 -53084.3770 307.7586 -88211.1070 -52902.2086 309.1549 -12373.7986 73.1655 455144.4065 14.6950 18.2762 SMD 1417400 -16.8854 -6.88263 -9.35651 0 -0 194.719 PRESSURE: 1417400 -12058 -248.721 111.197 -248.721 -11705.8 262.074 101.684 254.932 -13544.2 GPRESSURE: 1417400 411.633 -6.84626 72.0161 -59.9932 771.418 200.273 133.585 141.154 -1326.84 PRESSAVG: 1417400 602.962 22.3384 126.824 22.3384 580.651 191.713 119.502 184.684 -1211.93 GPRESSAVG: 1417400 600.095 9.49361 133.273 26.6806 575.407 189.15 118.247 189.765 -1219.91 ENERGY: 1417400 6368.5112 12320.9769 4913.4206 238.8924 -113381.2173 1235.7341 1.6414 0.0000 35138.5080 -53163.5328 307.8618 -88302.0408 -52980.0028 308.4584 -12436.0151 -47.9298 455739.5297 -9.4403 -14.8031 SMD 1417500 -17.3638 -6.99294 -8.63442 0 0 -56.4812 PRESSURE: 1417500 -11352 -495.41 244.106 -495.41 -11999.3 124.138 240.458 110.843 -12951.7 GPRESSURE: 1417500 1019.82 -306.264 237.94 -139.961 536.526 -143.902 329.857 -93.6032 -707.572 PRESSAVG: 1417500 614.833 -62.9681 104.884 -62.9681 554.947 101.421 100.527 90.4546 -1188.82 GPRESSAVG: 1417500 613.339 -59.3344 102.229 -68.8143 551.286 94.0542 108.229 97.4728 -1189.22 ENERGY: 1417500 6345.5273 12200.2797 5033.6416 257.0156 -113548.5610 1529.6232 3.1262 0.0000 35112.5509 -53066.7965 307.6343 -88179.3475 -52885.2367 307.4968 -12100.9808 282.9239 455849.3497 -6.3479 -8.1978 SMD 1417600 -17.2072 -6.69952 -8.40793 0 0 -135.508 PRESSURE: 1417600 -11118.2 -194.014 98.3221 -194.014 -11582.8 132.798 100.217 123.468 -12917.1 GPRESSURE: 1417600 877.659 -159.359 -102.065 -87.0076 813.882 70.4566 251.02 156.858 -942.761 PRESSAVG: 1417600 707.302 87.6817 5.71136 87.6817 578.004 26.4609 6.65145 16.2171 -1281.43 GPRESSAVG: 1417600 710.35 84.8088 4.34129 75.3856 571.22 34.4605 9.71288 8.44437 -1279.65 ENERGY: 1417600 6336.0848 12245.6105 5041.2907 260.7067 -113411.6122 1471.3649 2.1970 0.0000 35074.9282 -52979.4293 307.3047 -88054.3575 -52791.2669 308.0587 -11872.6908 249.5933 455733.5241 1.2920 0.6395 SMD 1417700 -17.226 -6.88733 -8.87809 0 -0 27.4762 PRESSURE: 1417700 -11967.8 -66.5272 316.726 -66.5272 -11638.3 104.791 318.745 97.5422 -13742.8 GPRESSURE: 1417700 183.148 19.3461 301.329 -85.857 508.158 228.506 140.376 196.663 -1569.73 PRESSAVG: 1417700 744.267 -15.6017 47.0497 -15.6017 641.366 98.9422 50.1041 88.5789 -1368.66 GPRESSAVG: 1417700 739.89 -8.47272 54.7892 -10.9868 650.171 100.447 38.3933 94.8443 -1374.11 ENERGY: 1417700 6412.3424 12206.0852 4939.6013 273.2870 -113324.8012 1340.8737 2.6921 0.0000 35222.7022 -52927.2171 308.5994 -88149.9194 -52738.4607 309.1754 -12449.6324 -292.8073 456750.0751 5.6562 5.3174 SMD 1417800 -17.8623 -6.45529 -8.75186 0 0 -16.7247 PRESSURE: 1417800 -10993.6 -326.006 107.793 -326.006 -11295.3 420.277 119.312 419.159 -13622.9 GPRESSURE: 1417800 922.704 -73.783 134.137 -76.6566 788.38 344.619 -65.4886 202.329 -1307.17 PRESSAVG: 1417800 778.53 14.9722 128.034 14.9722 675.626 65.3495 131.807 64.9238 -1396.46 GPRESSAVG: 1417800 780.664 10.6295 122.15 33.8447 666.622 62.5807 132.149 55.8681 -1390.55 ENERGY: 1417800 6351.2667 12221.7935 5002.4573 235.7921 -113412.3167 1291.3098 1.4300 0.0000 35387.2206 -52921.0466 310.0408 -88308.2672 -52735.7649 309.4000 -11970.5829 134.6367 456687.4842 19.2315 18.9132 SMD 1417900 -17.3854 -6.69189 -9.23981 0 -0 152.439 PRESSURE: 1417900 -11177 -327.869 308.06 -327.869 -11830.7 291.878 317.738 296.94 -13169 GPRESSURE: 1417900 1044.15 -190.524 106.801 -247.942 420.207 160.142 193.466 340.033 -974.571 PRESSAVG: 1417900 722.163 -70.3413 9.9122 -70.3413 615.088 99.6772 26.3138 103.453 -1388.14 GPRESSAVG: 1417900 725.404 -73.8966 12.311 -74.9388 619.778 95.6483 22.379 110.822 -1385.68 ENERGY: 1417900 6361.3068 12191.1579 4966.0169 264.9987 -113649.9287 1606.4114 1.9529 0.0000 35247.0226 -53011.0614 308.8125 -88258.0840 -52823.6938 309.8972 -12058.8990 163.2623 455147.3793 -16.9646 -13.5009 SMD 1418000 -16.5221 -6.57022 -9.66273 0 -0 299.013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1418000 -11546.4 -121.721 110.997 -121.721 -11615.2 223.039 113.77 218.621 -13054.6 GPRESSURE: 1418000 1079.72 -142.143 -5.90715 -23.9302 931.84 77.5512 -57.1512 193.56 -1115.43 PRESSAVG: 1418000 747.723 -57.0229 32.4307 -57.0229 675.606 80.4773 36.949 81.9647 -1476.12 GPRESSAVG: 1418000 750.624 -56.2682 35.0301 -76.9765 673.837 92.0219 41.8421 78.5156 -1481.26 TIMING: 1418000 CPU: 3641.97, 0.0228445/step Wall: 3641.97, 0.0228445/step, 37.0652 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1418000 6416.5344 12225.5182 4942.4213 233.3192 -113412.9963 1257.6092 0.8426 0.0000 35304.8164 -53031.9349 309.3188 -88336.7513 -52846.7504 309.6043 -12072.0470 298.7127 455883.4886 -17.5988 -18.9318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1418000 WRITING COORDINATES TO DCD FILE AT STEP 1418000 WRITING COORDINATES TO RESTART FILE AT STEP 1418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1418000 FINISHED WRITING RESTART VELOCITIES SMD 1418100 -16.2967 -6.94458 -8.98626 0 -0 63.6636 PRESSURE: 1418100 -12290.8 -371.531 -126.948 -371.531 -11687 295.631 -113.102 283.155 -13994.5 GPRESSURE: 1418100 322.292 -163.337 -94.4576 -219.274 755.293 169.343 -75.915 163.993 -2037.59 PRESSAVG: 1418100 644.206 -65.4438 90.6062 -65.4438 785.814 158.665 98.2439 149.989 -1438.43 GPRESSAVG: 1418100 637.334 -57.431 85.0681 -65.2723 785.24 154.779 99.121 140.198 -1438.57 ENERGY: 1418100 6488.1995 12290.0375 4925.8764 262.0601 -113356.1230 1226.6753 1.7119 0.0000 35037.0539 -53124.5083 306.9729 -88161.5623 -52941.7989 309.6167 -12657.4535 -320.0018 456516.8994 -2.8024 -5.3322 SMD 1418200 -16.3845 -7.46354 -8.30005 0 0 -175.071 PRESSURE: 1418200 -11838.1 -307.405 -185.133 -307.405 -11373.8 -239.099 -173.321 -245.685 -14320 GPRESSURE: 1418200 376.668 -96.3503 -213.603 -260.795 602.848 -49.3138 -122.958 -203.346 -1934.24 PRESSAVG: 1418200 743.601 -147.399 58.1837 -147.399 727.133 76.8087 70.4124 69.8682 -1383.33 GPRESSAVG: 1418200 734.723 -149.986 55.9677 -132.229 733.428 75.9395 66.8727 81.618 -1380.4 ENERGY: 1418200 6416.4015 12294.0327 4998.7285 251.1070 -113228.3892 1191.6047 2.4789 0.0000 34952.7896 -53121.2463 306.2346 -88074.0360 -52930.6842 308.0260 -12510.6411 -318.2411 457235.5198 29.1355 29.2508 SMD 1418300 -15.9222 -7.45154 -8.31772 0 0 -169.28 PRESSURE: 1418300 -11437.4 -20.389 115.301 -20.389 -11209.5 44.8593 126.132 27.2911 -13708.7 GPRESSURE: 1418300 822.589 -130.838 132.367 -228.255 921.216 101.614 -47.4661 48.8646 -1242.13 PRESSAVG: 1418300 731.911 -188.412 82.3207 -188.412 774.264 90.9131 93.6987 77.4942 -1560.8 GPRESSAVG: 1418300 740.42 -184.833 88.6979 -193.198 768.489 84.0868 91.6337 80.3103 -1564.73 ENERGY: 1418300 6504.0249 12240.2641 5019.4507 254.0014 -113408.2142 1268.8349 3.3135 0.0000 34977.8319 -53140.4928 306.4540 -88118.3247 -52956.6427 307.5626 -12118.5546 167.2256 455855.1440 -18.2095 -18.6054 SMD 1418400 -15.7547 -7.71581 -8.49155 0 0 -109.238 PRESSURE: 1418400 -11398.2 -57.3433 66.8113 -57.3433 -11495.7 -326.357 82.133 -350.715 -13725 GPRESSURE: 1418400 649.585 -25.0692 74.9458 -3.25067 719.188 -223.998 129.271 -113.662 -1321.78 PRESSAVG: 1418400 804.477 -126.706 58.9587 -126.706 761.957 11.0557 70.0155 -11.7913 -1539.54 GPRESSAVG: 1418400 795.34 -137.336 56.5988 -127.871 761.1 14.0839 66.5695 -12.4181 -1530.62 ENERGY: 1418400 6405.0234 12271.7680 5023.4729 258.5314 -113219.1077 1145.7259 3.5452 0.0000 35008.3722 -53102.6688 306.7216 -88111.0411 -52918.5206 307.4921 -12206.2780 15.6636 456848.8721 8.9651 8.6077 SMD 1418500 -15.8539 -7.52731 -8.0805 0 0 -252.382 PRESSURE: 1418500 -11383.6 -436.629 -132.847 -436.629 -11381.3 178.186 -120.591 166.64 -13946.5 GPRESSURE: 1418500 682.291 -26.759 -23.8088 -30.6627 865.07 95.1138 -79.3764 -59.2592 -1634.31 PRESSAVG: 1418500 492.596 -64.3561 39.0872 -64.3561 721.567 12.8584 52.144 -5.72432 -1306.77 GPRESSAVG: 1418500 499.748 -54.9629 37.6997 -56.4066 725.402 13.8405 56.7391 -5.52402 -1311.28 ENERGY: 1418500 6413.6989 12309.6633 4937.7943 264.7824 -113918.1843 1515.7228 0.8192 0.0000 35435.2211 -53040.4823 310.4614 -88475.7034 -52854.7396 309.0330 -12237.1551 -28.9821 456327.5286 -30.8685 -28.7090 SMD 1418600 -15.8382 -7.86005 -8.13122 0 0 -235.111 PRESSURE: 1418600 -11514 -421.322 280.367 -421.322 -11537.3 42.2192 291.29 35.5588 -13812.3 GPRESSURE: 1418600 835.531 7.31769 108.253 -222.516 635.902 -100.355 104.003 44.8139 -1553.39 PRESSAVG: 1418600 492.745 -125.092 -34.3842 -125.092 791.361 31.5265 -19.6121 22.6716 -1267.65 GPRESSAVG: 1418600 495.602 -123.665 -34.9499 -131.501 785.926 23.0363 -20.9613 22.1368 -1263.52 ENERGY: 1418600 6370.3475 12321.6659 5010.7120 254.4767 -113487.9043 1162.3909 0.5435 0.0000 35286.9301 -53080.8377 309.1621 -88367.7678 -52895.9786 309.7473 -12287.8792 -27.3190 455572.9445 5.4836 6.0037 SMD 1418700 -15.8161 -7.75696 -8.21841 0 0 -205.167 PRESSURE: 1418700 -11922.2 -296.334 -298.728 -296.334 -11686 84.8741 -287.634 71.3652 -13980.6 GPRESSURE: 1418700 324.372 -79.399 -11.7587 -201.208 416.907 215.578 -138.456 -16.3513 -1860.13 PRESSAVG: 1418700 617.89 -112.638 10.9432 -112.638 781.709 37.7948 20.2168 31.7329 -1383.59 GPRESSAVG: 1418700 623.744 -114.686 19.8039 -114.539 788.914 43.9483 23.0016 31.122 -1395.31 ENERGY: 1418700 6401.9526 12342.0274 4981.4622 241.6389 -113061.8802 973.5125 1.2190 0.0000 35023.3013 -53096.7663 306.8524 -88120.0676 -52909.7391 308.6390 -12529.6066 -372.9489 455884.0886 5.3365 5.7819 SMD 1418800 -16.1277 -7.99309 -8.26005 0 0 -191.051 PRESSURE: 1418800 -11321.2 -597.417 212.981 -597.417 -11911.5 198.675 234.391 190.82 -13605.2 GPRESSURE: 1418800 657.054 -315.878 446.508 -311.786 666.205 51.9877 143.083 232.323 -1461 PRESSAVG: 1418800 748.611 -180.094 -28.225 -180.094 729.63 147.258 -17.9589 134.987 -1438.21 GPRESSAVG: 1418800 745.166 -171.447 -35.4219 -180.774 719.992 152.429 -13.3263 136.181 -1431.36 ENERGY: 1418800 6504.2422 12330.2257 5006.9349 246.1310 -113418.7846 1230.1782 1.7385 0.0000 35051.9981 -53047.3361 307.1038 -88099.3342 -52864.6229 308.9166 -12279.3002 -45.9128 454702.6130 13.3436 11.2649 SMD 1418900 -16.3144 -7.97117 -7.9728 0 0 -291.186 PRESSURE: 1418900 -11154.4 -290.98 7.08363 -290.98 -11245.4 148.78 29.9616 134.153 -13401.7 GPRESSURE: 1418900 988.052 -29.4528 168.587 37.265 1194.08 170.64 199.128 217.477 -1223.3 PRESSAVG: 1418900 718.814 -19.5741 96.2642 -19.5741 787.99 276.051 121.41 266.591 -1458.68 GPRESSAVG: 1418900 710.392 -30.643 89.1231 -20.5518 802.416 277.299 114.425 264.016 -1462.07 ENERGY: 1418900 6396.8790 12168.4804 5000.6655 250.5299 -113513.8265 1325.9759 2.6938 0.0000 35285.5137 -53083.0882 309.1497 -88368.6020 -52896.2218 308.9359 -11933.8193 319.6079 454397.8068 16.0402 16.9132 SMD 1419000 -16.1965 -7.59407 -8.34576 0 0 -161.968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1419000 -11928.7 -55.9 -99.1317 -55.9 -11489.3 8.21435 -85.332 -7.82701 -13452.7 GPRESSURE: 1419000 535.67 -55.8229 -27.7716 -72.6428 987.999 22.1129 161.554 -172.377 -1166.87 PRESSAVG: 1419000 605.415 -47.9229 39.0459 -47.9229 784.633 98.8331 56.6009 82.5619 -1409.24 GPRESSAVG: 1419000 614.862 -47.2442 39.4846 -50.1667 776.467 97.6713 60.5795 83.3966 -1404.12 TIMING: 1419000 CPU: 3664.82, 0.0228566/step Wall: 3664.82, 0.0228566/step, 37.0784 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1419000 6405.7993 12282.6928 4947.3681 258.8946 -113215.4986 970.1192 2.1238 0.0000 35332.7988 -53015.7021 309.5640 -88348.5009 -52825.7412 309.5226 -12290.2566 118.9345 455492.8403 -6.3992 -4.2644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1419000 WRITING COORDINATES TO DCD FILE AT STEP 1419000 WRITING COORDINATES TO RESTART FILE AT STEP 1419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1419000 FINISHED WRITING RESTART VELOCITIES SMD 1419100 -16.8229 -7.23516 -8.63186 0 0 -62.9288 PRESSURE: 1419100 -11812.4 177.152 259.742 177.152 -11993.5 -101.531 273.244 -114.77 -13954.7 GPRESSURE: 1419100 341.986 -12.9378 223.037 154.212 323.536 85.8069 127.36 37.0671 -1656.03 PRESSAVG: 1419100 583.396 1.26716 -1.69213 1.26716 777.786 173.207 8.90134 157.981 -1282.17 GPRESSAVG: 1419100 578.19 -10.2176 1.83308 9.1512 770.926 165.069 15.2882 167.836 -1278.36 ENERGY: 1419100 6472.8326 12300.2244 4942.1274 246.4523 -113188.0647 1168.2794 2.8881 0.0000 35037.3807 -53017.8800 306.9757 -88055.2607 -52830.6178 309.1778 -12586.8599 -330.1687 456565.6220 26.3381 23.5849 SMD 1419200 -16.8407 -7.26983 -8.91269 0 -0 34.2859 PRESSURE: 1419200 -12032.2 65.7509 129.568 65.7509 -11587.9 120.337 134.598 101.399 -13808.4 GPRESSURE: 1419200 259.643 -62.3185 -34.0464 -139.276 514.76 -82.6649 -81.5712 -19.9221 -1606.54 PRESSAVG: 1419200 713.264 -25.9499 84.3767 -25.9499 705.148 85.4682 93.4634 65.8527 -1296.29 GPRESSAVG: 1419200 709.654 -15.5201 82.0991 -29.3314 707.685 91.5635 85.1726 48.8545 -1298.23 ENERGY: 1419200 6566.4777 12371.9496 4950.0246 268.4945 -112926.1958 927.7247 1.3329 0.0000 34860.2986 -52979.8932 305.4243 -87840.1917 -52796.2048 307.9810 -12476.1856 -277.3777 456966.4417 40.7065 39.7041 LDB: ============= START OF LOAD BALANCING ============== 3677.01 LDB: ============== END OF LOAD BALANCING =============== 3677.01 SMD 1419300 -17.235 -7.23437 -8.97197 0 -0 54.5301 PRESSURE: 1419300 -11923.1 -112.204 453.042 -112.204 -11203.3 118.613 476.883 100.727 -13626.4 GPRESSURE: 1419300 456.152 -213.468 170.375 -64.7783 870.119 -53.0562 263.625 32.5683 -1301.58 PRESSAVG: 1419300 538.638 -35.8803 -20.7623 -35.8803 784.955 70.7212 -7.54331 50.7956 -1319.48 GPRESSAVG: 1419300 539.674 -33.8412 -18.7817 -33.9715 787.723 66.1369 -6.01973 51.0207 -1321.29 ENERGY: 1419300 6560.4133 12350.5213 4937.6942 248.6600 -113510.3809 1313.2454 2.8774 0.0000 35044.1484 -53052.8209 307.0350 -88096.9693 -52873.9643 308.1095 -12250.9231 8.2317 456501.5629 1.3708 2.0348 LDB: ============= START OF LOAD BALANCING ============== 3679.31 LDB: TIME 3679.31 LOAD: AVG 1.49665 MAX 1.54428 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21598 LDB: TIME 3679.31 LOAD: AVG 1.49665 MAX 1.54428 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21598 LDB: ============== END OF LOAD BALANCING =============== 3679.31 SMD 1419400 -17.2475 -7.16485 -9.17417 0 -0 124.426 PRESSURE: 1419400 -11654.3 -79.1106 235.873 -79.1106 -11597.2 73.9745 261.99 55.6328 -13478.3 GPRESSURE: 1419400 359.839 11.6099 9.52447 -258.569 666.256 -58.627 374.48 39.739 -1355.58 PRESSAVG: 1419400 532.465 -20.2413 87.4191 -20.2413 750.833 165.077 111.249 147.241 -1224.13 GPRESSAVG: 1419400 532.427 -22.5568 86.807 -30.2767 749.407 163.626 110.723 163.132 -1227.27 ENERGY: 1419400 6477.4072 12238.6800 4972.5541 249.7556 -113290.9203 987.3352 4.0732 0.0000 35245.0499 -53116.0651 308.7952 -88361.1149 -52928.0095 308.7445 -12243.2362 -109.8280 456621.6272 19.7217 18.1878 SMD 1419500 -17.0137 -7.17208 -8.93684 0 -0 41.632 PRESSURE: 1419500 -11439.2 59.7286 -566.155 59.7286 -11511.7 493.097 -549.341 484.022 -13330.6 GPRESSURE: 1419500 642.861 -81.8927 -388.506 -99.0036 941.437 478.752 -269.664 373.378 -1180.09 PRESSAVG: 1419500 547.596 -60.8977 53.9238 -60.8977 720.558 40.6279 75.6735 26.7518 -1282.75 GPRESSAVG: 1419500 546.999 -64.5494 57.0529 -42.7474 725.825 42.1579 73.9155 12.3742 -1277.57 ENERGY: 1419500 6487.4890 12270.4453 4962.1852 236.6860 -113456.0097 1273.0029 2.3099 0.0000 35164.9734 -53058.9179 308.0936 -88223.8913 -52870.4543 309.2264 -12093.8249 134.7355 455631.4973 -4.8668 -1.5820 SMD 1419600 -17.0247 -7.24114 -8.74629 0 0 -24.9105 PRESSURE: 1419600 -11478.7 207.833 -202.925 207.833 -11519.7 446.029 -195.491 440.149 -13410.7 GPRESSURE: 1419600 640.585 162.251 -187.235 142.424 810.741 353.374 31.7473 193.093 -1364.24 PRESSAVG: 1419600 595.479 -51.3569 -38.3795 -51.3569 701.264 153.677 -26.9095 147.108 -1399.34 GPRESSAVG: 1419600 595.316 -50.8544 -38.6645 -57.2721 707.315 155.636 -17.8625 141.224 -1403.92 ENERGY: 1419600 6383.3438 12388.8941 4937.2238 252.2844 -113471.2666 1109.3312 1.0732 0.0000 35394.2244 -53004.8917 310.1022 -88399.1161 -52814.8889 310.2282 -12136.3597 29.0287 455774.9603 -34.2002 -33.7619 SMD 1419700 -16.301 -7.17336 -8.9937 0 -0 60.6912 PRESSURE: 1419700 -12138.9 -189.233 581.994 -189.233 -12078.6 34.6854 595.538 30.2802 -13953.7 GPRESSURE: 1419700 -100.715 -140.762 309.175 -117.19 180.49 -39.8039 189.244 100.425 -1985.48 PRESSAVG: 1419700 535.486 -60.1578 66.3357 -60.1578 705.037 147.568 75.1294 141.618 -1233.86 GPRESSAVG: 1419700 535.702 -59.4605 59.7508 -60.0859 696.108 154.538 61.9141 150.211 -1228.55 ENERGY: 1419700 6547.4663 12321.6143 4948.5743 234.7970 -113363.8675 1078.5510 1.0057 0.0000 35295.4349 -52936.4242 309.2366 -88231.8591 -52752.8688 309.6489 -12723.7516 -635.2340 456730.6451 2.2205 1.0878 SMD 1419800 -15.7385 -7.3299 -8.83739 0 -0 6.03993 PRESSURE: 1419800 -11791.2 -271.032 293.391 -271.032 -11806 -239.541 307.541 -241.771 -13302.1 GPRESSURE: 1419800 769.828 -173.154 3.25004 -231.267 705.521 -44.5505 236.54 -109.252 -1013.89 PRESSAVG: 1419800 657.124 -19.3311 104.167 -19.3311 730.031 107.71 118.913 104.476 -1348.73 GPRESSAVG: 1419800 664.78 -19.7604 107.804 -12.6069 731.629 101.139 115.667 101.441 -1348.57 ENERGY: 1419800 6430.6735 12437.4361 4992.2157 232.7758 -113763.0438 1483.6641 0.9765 0.0000 35123.7913 -53061.5109 307.7328 -88185.3021 -52874.5439 310.1732 -12299.7781 153.8194 455647.7690 12.8094 15.9476 SMD 1419900 -16.3051 -7.73598 -8.26206 0 0 -194.172 PRESSURE: 1419900 -11624.3 -261.555 262.388 -261.555 -12236 -212.45 283.424 -221.537 -13533.8 GPRESSURE: 1419900 752.75 -173.115 153.942 39.3544 727.013 -42.4903 135.821 -163.694 -1152.81 PRESSAVG: 1419900 654.546 -21.5545 60.4117 -21.5545 637.147 74.6158 79.5381 67.9771 -1280.85 GPRESSAVG: 1419900 649.431 -18.7496 56.5135 -18.9221 639.635 77.2446 94.8134 68.6998 -1286.45 ENERGY: 1419900 6397.7155 12317.8698 4993.5638 248.5693 -113623.8757 1425.1791 1.2980 0.0000 35184.3914 -53055.2889 308.2638 -88239.6803 -52875.9385 309.3483 -12464.6792 108.9832 454593.4765 3.6155 0.8725 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1420000 -16.9058 -7.46346 -8.03159 0 0 -274.585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1420000 -11458.6 -234.309 224.349 -234.309 -12052.4 209.448 246.562 196.394 -13394.1 GPRESSURE: 1420000 835.682 215.083 94.7442 31.467 678.652 -46.6688 232.157 -7.05112 -1028.67 PRESSAVG: 1420000 588.708 -89.2124 188.797 -89.2124 605.43 37.704 212.695 24.7967 -1212.07 GPRESSAVG: 1420000 585.313 -91.3166 191.899 -98.7334 602.817 34.0898 208.966 31.0404 -1212.03 TIMING: 1420000 CPU: 3687.73, 0.0229045/step Wall: 3687.73, 0.0229045/step, 37.1498 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420000 6372.8429 12368.9192 4964.9505 256.2261 -113324.1022 1259.4248 1.1606 0.0000 35015.9977 -53084.5803 306.7884 -88100.5780 -52899.8045 309.0751 -12301.6884 161.8870 454943.9204 -5.9787 -7.9667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1420000 WRITING COORDINATES TO DCD FILE AT STEP 1420000 WRITING COORDINATES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART VELOCITIES SMD 1420100 -16.7782 -7.11236 -9.30554 0 -0 167.633 PRESSURE: 1420100 -11662 -132.887 247.826 -132.887 -12171.2 265.036 260.325 262.526 -13800.7 GPRESSURE: 1420100 613.285 -62.0411 140.763 2.59644 404.14 239.33 105.191 161.584 -1709.52 PRESSAVG: 1420100 624.363 -18.3712 110.626 -18.3712 635.961 49.0651 127.312 40.7927 -1332.65 GPRESSAVG: 1420100 622.905 -20.6771 118.318 -21.0394 633.625 47.664 122.392 40.3693 -1334.62 ENERGY: 1420100 6527.4659 12322.2178 4930.0221 258.9597 -113327.3672 1247.2352 1.2113 0.0000 34975.0498 -53065.2054 306.4296 -88040.2552 -52888.1658 308.7465 -12544.6508 -230.6996 454246.7876 -24.1078 -26.0315 SMD 1420200 -17.2432 -6.44792 -10.0677 0 -0 432.061 PRESSURE: 1420200 -11772.6 -259.371 -10.4645 -259.371 -11872.9 479.874 -8.32561 476.958 -12982.6 GPRESSURE: 1420200 477.382 -155.934 154.323 -315.675 443.061 307.717 79.9647 355.423 -1101.04 PRESSAVG: 1420200 660.321 -95.0757 83.6779 -95.0757 618.168 189.503 92.6323 183.553 -1258.09 GPRESSAVG: 1420200 663.827 -91.3314 74.474 -93.9273 615.057 194.376 91.1884 175.944 -1261.53 ENERGY: 1420200 6439.9066 12224.8496 4957.5379 248.6978 -113515.6811 1263.6789 1.1055 0.0000 35246.9106 -53132.9943 308.8115 -88379.9049 -52946.9945 308.9579 -12209.3711 -60.2003 454694.7053 6.7982 5.7862 SMD 1420300 -17.4051 -6.59421 -9.14364 0 -0 110.694 PRESSURE: 1420300 -11567.7 20.4477 428.23 20.4477 -11312.9 222.576 435.771 210.688 -13168.3 GPRESSURE: 1420300 595.906 89.3273 324.548 33.033 1120.49 157.955 378.498 219.769 -1167.09 PRESSAVG: 1420300 659.068 -85.6344 156.621 -85.6344 605.186 206.252 161.474 199.092 -1277.73 GPRESSAVG: 1420300 661.36 -93.1936 154.427 -79.4034 609.552 205.267 168.653 200.126 -1280.43 ENERGY: 1420300 6470.6246 12169.6983 4998.9689 266.0336 -113444.0542 1324.5245 1.8842 0.0000 35073.0465 -53139.2736 307.2882 -88212.3201 -52951.8809 308.9632 -12016.3399 183.1021 455283.0813 -4.4917 -3.1731 SMD 1420400 -17.2229 -6.81809 -8.64888 0 0 -61.5311 PRESSURE: 1420400 -11403.5 118.798 218.206 118.798 -11472.3 191.94 224.694 188.493 -13148.5 GPRESSURE: 1420400 566.251 -11.9513 80.4915 153.525 454.179 223.854 158.117 53.9913 -1296.84 PRESSAVG: 1420400 565.534 63.0485 -11.2273 63.0485 702.435 97.8416 -4.4424 88.4684 -1197.38 GPRESSAVG: 1420400 563.68 65.3981 -0.852547 56.0197 694.055 101.005 -3.26153 93.1952 -1190.29 ENERGY: 1420400 6392.4718 12348.0973 5021.0151 249.9083 -113530.2135 1261.3763 1.5100 0.0000 35207.2974 -53048.5372 308.4644 -88255.8346 -52861.6560 308.5276 -12008.1264 -92.1384 455912.1003 23.5302 22.4826 SMD 1420500 -17.4666 -6.85896 -9.38803 0 -0 194.9 PRESSURE: 1420500 -11590.2 -37.5503 471.778 -37.5503 -11463.3 -47.1542 472.511 -51.9736 -13135.8 GPRESSURE: 1420500 493.504 -42.2205 463.383 -37.0186 653.698 34.8161 329.277 -76.7124 -1426.03 PRESSAVG: 1420500 605.511 -6.14381 159.642 -6.14381 705.05 243.402 161.952 240.286 -1336.66 GPRESSAVG: 1420500 611.295 -11.2782 154.398 10.7897 704.235 250.507 160.15 236.095 -1338.73 ENERGY: 1420500 6452.8531 12289.6647 4938.7008 248.3287 -113267.0056 1076.2751 1.5582 0.0000 35161.2667 -53098.3583 308.0612 -88259.6250 -52913.6767 309.3178 -12063.0989 -92.9424 455646.0613 -8.7001 -7.7320 SMD 1420600 -17.2421 -6.01128 -9.84042 0 -0 351.711 PRESSURE: 1420600 -11506.1 -80.3387 -219.239 -80.3387 -11260.1 -73.478 -226.675 -73.7665 -13456.8 GPRESSURE: 1420600 604.161 -59.8507 235.793 117.368 1104.17 33.5431 77.6084 -69.1393 -1327.48 PRESSAVG: 1420600 629.342 24.5682 68.003 24.5682 583.823 64.2331 64.2352 65.5269 -1209.7 GPRESSAVG: 1420600 629.904 35.1439 74.9121 9.79349 589.969 64.3932 70.8722 72.2007 -1204.71 ENERGY: 1420600 6514.7319 12187.9269 4915.6622 249.3991 -113513.5320 1241.5387 0.8717 0.0000 35204.5135 -53198.8880 308.4401 -88403.4015 -53017.9183 309.2270 -12074.3268 126.9514 454992.7723 1.1562 5.0531 SMD 1420700 -17.0695 -6.68046 -10.1345 0 -0 453.51 PRESSURE: 1420700 -11571.9 353.325 -266.249 353.325 -11813.3 160.531 -278.395 166.285 -13536.3 GPRESSURE: 1420700 480.201 236.635 85.9613 40.1118 365.639 152.054 -17.3127 64.2542 -1497.08 PRESSAVG: 1420700 645.55 76.1425 8.44334 76.1425 760.849 100.253 -1.46722 102.09 -1259.11 GPRESSAVG: 1420700 644.298 72.8126 1.98667 78.5565 770.641 104.793 -5.59809 95.9848 -1262.34 ENERGY: 1420700 6438.7741 12211.3972 4945.9010 251.1304 -113634.7920 1125.4409 1.0207 0.0000 35456.1523 -53204.9752 310.6448 -88661.1276 -53019.3029 309.1555 -12307.1898 -217.0802 455671.4025 49.0952 50.8669 SMD 1420800 -17.4315 -6.23751 -9.69884 0 -0 301.829 PRESSURE: 1420800 -12175.8 168.161 -4.00207 168.161 -11422.1 163.243 -16.9779 153.312 -13423.6 GPRESSURE: 1420800 295.252 119.783 71.8663 141.479 537.688 124.831 170.245 59.2155 -1227.11 PRESSAVG: 1420800 570.731 -0.907508 88.8994 -0.907508 704.408 35.5189 75.153 30.8127 -1252.59 GPRESSAVG: 1420800 578.381 -1.84225 96.2791 -3.30134 695.997 17.7723 74.9341 35.3792 -1256.52 ENERGY: 1420800 6454.9674 12261.3502 4936.2140 249.3168 -113421.0334 1131.9162 1.4111 0.0000 35224.1556 -53161.7021 308.6121 -88385.8577 -52968.8878 308.6819 -12340.4900 -131.3901 455418.0619 7.5170 5.9536 SMD 1420900 -17.3208 -6.31422 -9.5901 0 -0 263.708 PRESSURE: 1420900 -11646.3 11.6733 68.9244 11.6733 -11681.9 136.778 59.4754 125.967 -13921.4 GPRESSURE: 1420900 859.503 43.6505 87.0688 86.2935 505.492 -0.462944 31.7137 32.5506 -1635.73 PRESSAVG: 1420900 593.036 6.52114 22.4029 6.52114 753.743 74.8241 8.87899 64.9069 -1274.59 GPRESSAVG: 1420900 583.322 16.3368 10.5389 -0.114007 757.21 87.5307 6.69997 61.2783 -1267.3 ENERGY: 1420900 6546.5639 12212.8204 4967.1811 250.8589 -113434.7703 1023.7406 1.1843 0.0000 35353.8074 -53078.6136 309.7481 -88432.4210 -52894.2944 308.7382 -12416.5436 -90.2439 455476.7900 24.0633 24.4106 SMD 1421000 -16.7762 -6.25608 -9.71841 0 -0 307.936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1421000 -11550.2 -284.407 95.8662 -284.407 -11700.2 29.2453 86.2257 9.2606 -13847.4 GPRESSURE: 1421000 964.213 -319.634 19.4143 -138.894 436.236 31.0643 66.5594 -68.1278 -1401.46 PRESSAVG: 1421000 562.631 11.9878 39.5112 11.9878 724.274 62.718 30.845 42.3278 -1319.35 GPRESSAVG: 1421000 557.876 6.42757 43.722 20.3085 719.997 58.1259 27.0602 49.7355 -1324.28 TIMING: 1421000 CPU: 3710.74, 0.0230087/step Wall: 3710.74, 0.0230087/step, 37.3125 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1421000 6465.3843 12409.2436 4935.3085 250.1436 -113771.8949 1492.4747 1.8256 0.0000 35132.3790 -53085.1357 307.8081 -88217.5147 -52892.5794 309.3558 -12365.8988 -0.3370 455303.5588 -10.8149 -15.4678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1421000 WRITING COORDINATES TO DCD FILE AT STEP 1421000 WRITING COORDINATES TO RESTART FILE AT STEP 1421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1421000 FINISHED WRITING RESTART VELOCITIES SMD 1421100 -17.1231 -6.25434 -10.3167 0 -0 515.434 PRESSURE: 1421100 -11545.7 -207.211 316.544 -207.211 -11293.4 -163.16 308.031 -174.986 -13673.1 GPRESSURE: 1421100 581.891 -104.492 191.944 -28.5616 708.95 -2.25682 327.78 -190.72 -1190.44 PRESSAVG: 1421100 668.398 45.6099 157.679 45.6099 742.784 55.4482 146.422 39.0159 -1327.97 GPRESSAVG: 1421100 669.423 52.6286 163.56 48.1271 743.239 47.5806 159.219 30.8607 -1322.27 ENERGY: 1421100 6480.5908 12296.0879 4882.1120 246.2385 -113678.4202 1460.8492 1.5433 0.0000 35206.9513 -53104.0471 308.4614 -88310.9985 -52918.7740 309.1397 -12170.7351 33.4660 455098.3240 27.7378 30.1300 SMD 1421200 -17.6278 -6.10825 -9.85045 0 -0 353.11 PRESSURE: 1421200 -11213.2 71.0527 368.308 71.0527 -11177.7 15.719 362.134 -2.34978 -13277.2 GPRESSURE: 1421200 1050.45 181.386 374.308 200.596 852.114 -105.39 232.417 -96.9738 -1065.17 PRESSAVG: 1421200 697.314 -8.4881 161.511 -8.4881 711.272 -41.4657 153.27 -52.2294 -1387.11 GPRESSAVG: 1421200 702.498 -17.8275 158.446 -14.4494 703.008 -39.4399 146.25 -50.9587 -1384.31 ENERGY: 1421200 6434.4470 12224.2363 4927.7338 234.7099 -113941.3429 1603.3526 3.4112 0.0000 35415.8859 -53097.5662 310.2920 -88513.4521 -52909.5856 310.0458 -11889.3654 279.1297 455396.1622 7.1591 7.0640 SMD 1421300 -17.6394 -6.56697 -9.76026 0 -0 321.43 PRESSURE: 1421300 -11222.3 -37.4818 247.021 -37.4818 -11167.5 -53.5165 247.448 -90.6506 -13109.3 GPRESSURE: 1421300 836.272 -51.9355 293.056 90.3991 903.841 -229.134 2.73568 -228.814 -873.262 PRESSAVG: 1421300 580.834 25.1929 130.199 25.1929 687.547 -4.79162 130.56 -33.9562 -1248.92 GPRESSAVG: 1421300 575.814 20.0338 127.829 34.0697 705.186 -5.35275 132.584 -31.6675 -1254.27 ENERGY: 1421300 6437.3723 12302.3113 4856.4711 227.0254 -113612.4690 1643.0443 4.9934 0.0000 35001.5675 -53139.6835 306.6620 -88141.2510 -52955.6122 308.8538 -11833.0647 288.9506 456289.8879 6.4885 8.9093 SMD 1421400 -17.5526 -6.32801 -10.0115 0 -0 408.352 PRESSURE: 1421400 -11903.8 110.483 191.953 110.483 -11544 -105.636 197.426 -133.868 -13390.1 GPRESSURE: 1421400 361.503 15.6307 324.777 73.7104 662.358 -319.293 170.156 -201.765 -1469.46 PRESSAVG: 1421400 588.015 100.903 95.7451 100.903 655.881 -3.58789 99.0767 -34.4742 -1220.52 GPRESSAVG: 1421400 584.478 91.3456 97.3521 97.2481 655.782 -0.575962 94.9873 -40.185 -1229.34 ENERGY: 1421400 6439.6136 12214.9271 4924.1613 247.6785 -113236.5887 1095.1878 3.3507 0.0000 35279.2648 -53032.4049 309.0950 -88311.6698 -52846.1338 308.8606 -12279.3139 -148.5317 456622.6773 7.7918 3.6403 SMD 1421500 -17.5553 -6.33134 -10.1347 0 -0 450.817 PRESSURE: 1421500 -12069.6 227.428 -198.476 227.428 -11799.2 325.013 -192.246 307.128 -13864 GPRESSURE: 1421500 576.204 -36.581 -252.211 41.5194 475.086 144.561 -240.278 274.17 -1667.56 PRESSAVG: 1421500 436.656 5.5577 -10.8264 5.5577 853.483 107.047 -5.62557 85.3802 -1237.87 GPRESSAVG: 1421500 441.664 26.6577 0.184901 14.4741 847.133 100.797 -7.41509 89.4177 -1229.02 ENERGY: 1421500 6485.7379 12227.9656 4903.0374 235.5018 -113525.8614 1336.0384 3.1608 0.0000 35281.9813 -53052.4383 309.1188 -88334.4196 -52869.1962 309.6777 -12577.5879 -205.4236 455854.8873 17.4235 19.9271 SMD 1421600 -17.733 -6.49579 -9.80901 0 -0 337.325 PRESSURE: 1421600 -12062.8 244.208 266.664 244.208 -12028.8 148.783 265.685 133.115 -14198.4 GPRESSURE: 1421600 10.2581 4.18459 190.258 97.2021 64.5652 149.253 145.189 207.352 -2237.94 PRESSAVG: 1421600 615.934 92.1967 17.7223 92.1967 755.476 72.4938 20.3533 54.5329 -1280.86 GPRESSAVG: 1421600 613.634 85.5684 3.52823 82.1528 752.35 87.2149 19.5594 50.2889 -1288.34 ENERGY: 1421600 6425.8589 12348.2155 4978.8039 281.2661 -113297.8302 1064.8943 1.3959 0.0000 35212.5733 -52984.8223 308.5107 -88197.3956 -52803.5071 310.2857 -12763.3377 -721.0394 457022.8022 30.1830 25.8799 SMD 1421700 -17.1415 -6.81409 -9.00761 0 -0 58.5746 PRESSURE: 1421700 -11628.2 -28.5058 -33.7344 -28.5058 -11251.8 23.3037 -31.5788 8.90008 -13250.4 GPRESSURE: 1421700 553.759 76.5137 -88.1336 66.8952 874.742 106.229 -130.098 29.0785 -1319.78 PRESSAVG: 1421700 523.527 40.954 -14.4403 40.954 707.604 14.8565 -16.3089 0.544321 -1306.31 GPRESSAVG: 1421700 523.828 38.5555 -7.72747 41.5778 707.526 11.1608 -21.1492 6.12996 -1300.58 ENERGY: 1421700 6553.6495 12227.0574 4998.6503 254.6942 -113281.8572 1152.5448 1.1499 0.0000 35093.3702 -53000.7409 307.4663 -88094.1112 -52823.8432 308.9714 -12043.4643 36.2400 456229.8820 -25.0603 -23.0740 SMD 1421800 -17.139 -7.32039 -8.3805 0 0 -159.627 PRESSURE: 1421800 -11693.3 141.992 50.2823 141.992 -10784.8 245.351 63.9391 231.663 -13304.5 GPRESSURE: 1421800 736.277 246.921 109.418 188.887 1295.03 246.504 -51.8103 111.952 -1085.01 PRESSAVG: 1421800 511.324 -41.2391 55.9013 -41.2391 783.847 -18.1288 66.0834 -31.9646 -1232.39 GPRESSAVG: 1421800 518.02 -45.685 56.8959 -43.1604 787.399 -35.5545 72.149 -32.8076 -1233.97 ENERGY: 1421800 6442.9150 12295.8493 4958.7469 241.9429 -113365.2360 1114.4460 2.4397 0.0000 35261.2411 -53047.6551 308.9371 -88308.8962 -52857.2588 309.0019 -11927.5252 315.4329 456065.3866 20.9283 23.8149 SMD 1421900 -16.8845 -7.11075 -8.45005 0 0 -135.815 PRESSURE: 1421900 -11574.7 -85.8213 225.892 -85.8213 -11598.4 271.332 238.201 244.559 -13575.7 GPRESSURE: 1421900 506.055 38.4531 250.307 -60.424 492.715 304.353 367.587 111.067 -1513.12 PRESSAVG: 1421900 547.84 69.2549 -12.8513 69.2549 749.667 145.793 -0.943445 125.593 -1322.75 GPRESSAVG: 1421900 540.332 81.241 -11.3603 66.2866 748.017 153.59 -0.980215 122.109 -1315.32 ENERGY: 1421900 6461.0912 12257.6613 4963.6881 243.3300 -113684.4938 1455.8433 3.3539 0.0000 35287.3906 -53012.1354 309.1662 -88299.5260 -52823.3136 309.2831 -12249.5962 -171.4498 456894.9251 -8.4140 -8.9892 SMD 1422000 -17.3587 -6.98797 -8.89814 0 -0 19.5018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1422000 -11116.6 29.4915 122.81 29.4915 -11205.5 23.3638 127.309 0.192998 -12894.4 GPRESSURE: 1422000 922.213 1.57816 218.254 21.7125 908.463 58.0086 28.3119 149.342 -849.908 PRESSAVG: 1422000 542.477 72.6315 11.4839 72.6315 714.198 80.0015 19.2873 52.6811 -1308.46 GPRESSAVG: 1422000 537.809 59.2745 5.04226 80.6604 720.262 88.4737 18.1694 54.2695 -1306.53 TIMING: 1422000 CPU: 3733.64, 0.0229002/step Wall: 3733.64, 0.0229002/step, 37.1301 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1422000 6384.1530 12228.9053 4943.2975 245.7016 -113380.1312 1238.4701 2.0100 0.0000 35277.6753 -53059.9184 309.0811 -88337.5936 -52874.5662 308.5766 -11738.8426 326.9223 456299.3215 -17.2604 -16.1524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1422000 WRITING COORDINATES TO DCD FILE AT STEP 1422000 WRITING COORDINATES TO RESTART FILE AT STEP 1422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1422000 FINISHED WRITING RESTART VELOCITIES SMD 1422100 -17.6224 -6.82819 -9.05921 0 -0 75.1086 PRESSURE: 1422100 -11764.6 -166.76 19.7952 -166.76 -11457.9 26.7418 29.9583 7.4855 -13276.4 GPRESSURE: 1422100 540.337 -100.457 23.1371 -62.3461 707.488 23.3814 81.8005 48.9872 -1204.12 PRESSAVG: 1422100 693.224 -45.3686 19.8093 -45.3686 627.189 50.4292 27.068 27.3196 -1278.43 GPRESSAVG: 1422100 698.328 -39.8997 19.1043 -47.3056 624.739 45.3224 34.0924 36.8802 -1278.17 ENERGY: 1422100 6444.1130 12372.2510 4922.1901 254.0684 -113301.2702 942.3607 1.5349 0.0000 35363.8590 -53000.8930 309.8361 -88364.7521 -52814.5795 308.6641 -12166.3080 14.5675 455505.3226 13.9947 14.9653 SMD 1422200 -17.6943 -6.97715 -8.83335 0 0 -3.7008 PRESSURE: 1422200 -11738.2 101.566 -68.1387 101.566 -11522.5 52.7512 -58.9748 26.9166 -13478.8 GPRESSURE: 1422200 344.39 167.713 -159.14 235.879 691.899 -15.3573 130.193 228.063 -1366.6 PRESSAVG: 1422200 636.034 6.64148 60.5151 6.64148 531.797 137.992 67.2643 116.361 -1158.53 GPRESSAVG: 1422200 641.743 11.8728 59.0724 -2.81892 525.661 147.677 65.3752 103.285 -1163.94 ENERGY: 1422200 6422.6477 12398.5436 4945.0712 238.3659 -112957.8843 940.6670 2.2522 0.0000 35059.8487 -52950.4880 307.1726 -88010.3367 -52761.0889 309.2888 -12246.4739 -110.1023 456096.1519 3.1013 1.1547 SMD 1422300 -17.0989 -7.16634 -8.63069 0 0 -74.4497 PRESSURE: 1422300 -11454.7 -39.6633 122.849 -39.6633 -12350.8 172.017 128.23 143.912 -13217.5 GPRESSURE: 1422300 726.99 153.124 5.03703 -38.2301 347.77 31.2845 7.08434 -71.3624 -1039.29 PRESSAVG: 1422300 625.655 -28.567 169.748 -28.567 557.489 22.1843 174.732 -3.92785 -1138.2 GPRESSAVG: 1422300 623.651 -36.6995 173.329 -27.3236 561.27 10.3987 172.493 4.33643 -1137.92 ENERGY: 1422300 6370.4282 12299.8543 4930.0408 242.8631 -113352.2574 1272.7782 2.3979 0.0000 35305.8749 -52928.0201 309.3281 -88233.8950 -52739.8578 309.3008 -12341.0124 11.8238 456534.5955 14.9817 15.6663 SMD 1422400 -16.8071 -7.36063 -8.55126 0 0 -102.392 PRESSURE: 1422400 -11018.6 -71.6676 93.646 -71.6676 -11881.5 233.688 91.4761 207.854 -13256.3 GPRESSURE: 1422400 997.702 102.396 69.7872 11.6011 660.417 102.27 51.7633 236.596 -1060.39 PRESSAVG: 1422400 613.566 -62.1816 33.6247 -62.1816 441.459 101.988 37.9028 76.1983 -1057.01 GPRESSAVG: 1422400 607.201 -58.7931 23.451 -59.2154 442.975 111.365 35.1975 69.9853 -1061.65 ENERGY: 1422400 6535.4725 12318.6302 4968.3829 253.9805 -113522.7219 1293.9046 2.1441 0.0000 35252.6646 -52897.5427 308.8619 -88150.2072 -52718.4201 309.6689 -12052.1166 199.2423 455252.8235 -0.6615 -3.8241 SMD 1422500 -17.2131 -7.27324 -8.48662 0 0 -125.193 PRESSURE: 1422500 -11109.7 -184.382 158.829 -184.382 -11367.7 293.771 146.51 283.406 -13487.6 GPRESSURE: 1422500 934.665 -140.719 121.198 -202.318 1043.35 253.403 279.203 289.183 -1103.55 PRESSAVG: 1422500 515.876 -81.7756 56.4451 -81.7756 642.836 140.965 48.1508 122.958 -1099.99 GPRESSAVG: 1422500 512.152 -74.7653 66.5199 -77.7231 651.037 133.626 52.639 127.831 -1099.25 ENERGY: 1422500 6390.6624 12266.8455 4959.8932 242.6721 -113584.4453 1348.8694 2.0042 0.0000 35431.8376 -52941.6610 310.4317 -88373.4986 -52757.8390 309.4342 -11988.3403 291.4866 454162.9366 19.5743 21.3118 SMD 1422600 -17.3587 -7.10341 -9.04789 0 -0 69.4409 PRESSURE: 1422600 -12088.2 61.1125 161.01 61.1125 -11488.9 227.356 157.282 213.994 -12855.2 GPRESSURE: 1422600 237.242 74.7746 181.532 -46.5721 397.296 184.973 110.516 206.918 -1127.39 PRESSAVG: 1422600 513.942 -15.0787 102.276 -15.0787 609.412 123.437 94.6399 111.069 -1173.43 GPRESSAVG: 1422600 520.306 -31.3372 101.309 -21.5078 599.558 131.459 88.9377 102.398 -1168.38 ENERGY: 1422600 6384.0552 12401.1109 5006.2589 254.3729 -113201.8691 979.9294 1.2764 0.0000 35225.0422 -52949.8231 308.6199 -88174.8653 -52766.8267 309.6684 -12144.1104 -164.2852 455032.1438 -16.6919 -16.1707 SMD 1422700 -17.2491 -7.2697 -9.5239 0 -0 234.456 PRESSURE: 1422700 -11355.2 78.2574 34.9552 78.2574 -11818.1 -74.2746 31.3189 -95.0681 -12610.9 GPRESSURE: 1422700 552.942 -100.736 70.004 -44.6407 226.063 -122.155 196.893 -108.663 -837.252 PRESSAVG: 1422700 456.892 53.6982 -5.02725 53.6982 576.528 38.1752 -9.10529 20.5037 -1034.8 GPRESSAVG: 1422700 466.177 66.7332 -1.42208 61.3573 575.102 33.3461 -3.85886 27.8514 -1035.86 ENERGY: 1422700 6319.8649 12404.0701 4921.5207 236.0637 -113125.9063 1024.8002 1.9426 0.0000 35269.5980 -52948.0461 309.0103 -88217.6441 -52752.9744 309.7996 -11928.0610 -19.4157 454862.4184 -0.4588 1.8052 SMD 1422800 -16.8323 -6.84682 -9.24668 0 -0 137.806 PRESSURE: 1422800 -11608.1 -49.3616 95.6824 -49.3616 -11938.8 208.725 92.2742 194.146 -13212.1 GPRESSURE: 1422800 602.004 -128.585 342.866 -53.7778 555.2 297.46 293.055 297.278 -952.716 PRESSAVG: 1422800 618.012 -65.1717 -12.1791 -65.1717 614.871 89.0797 -12.7355 70.6027 -1236.49 GPRESSAVG: 1422800 611.55 -70.8241 -17.6508 -64.1955 618.587 87.815 -10.1103 66.0583 -1229.18 ENERGY: 1422800 6470.8800 12310.8190 4944.6941 258.4725 -113390.1945 1141.8647 2.4269 0.0000 35352.3437 -52908.6936 309.7352 -88261.0373 -52723.6152 310.1254 -12252.9959 68.1624 453843.5724 -1.2022 0.3205 SMD 1422900 -16.8121 -7.25129 -8.93554 0 -0 29.3704 PRESSURE: 1422900 -12181.1 -434.816 161.963 -434.816 -12073 -259.401 171.251 -277.445 -13707.1 GPRESSURE: 1422900 434.596 -246.816 115.726 -207.311 508.255 -234.219 167.722 -169.164 -1500.61 PRESSAVG: 1422900 681.05 -53.8763 -81.0488 -53.8763 638.869 -21.8921 -75.9416 -37.7916 -1343.26 GPRESSAVG: 1422900 683.503 -50.1006 -64.939 -50.2787 647.891 -25.8973 -75.6706 -34.0317 -1350.79 ENERGY: 1422900 6529.9522 12348.7657 4987.5393 244.0225 -113310.8656 1198.1678 2.8281 0.0000 35088.8945 -52910.6955 307.4271 -87999.5900 -52729.4421 309.3757 -12653.7526 -185.9192 454382.1833 -7.7810 -6.4653 SMD 1423000 -16.8062 -7.38087 -8.49001 0 0 -125.752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1423000 -12126.8 -111.503 -35.7248 -111.503 -11913.1 250.183 -22.5502 225.031 -13650.8 GPRESSURE: 1423000 444.05 90.5521 -225.572 19.4784 368.553 71.4741 -277.848 6.21057 -1468.49 PRESSAVG: 1423000 545.46 7.56835 -29.9436 7.56835 702.1 45.6187 -23.2197 23.5742 -1196.19 GPRESSAVG: 1423000 544.066 9.22935 -38.1988 3.88627 694.121 43.2558 -23.8709 24.0841 -1196.82 TIMING: 1423000 CPU: 3756.47, 0.0228386/step Wall: 3756.47, 0.0228386/step, 37.0239 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1423000 6496.0903 12303.0807 5003.6626 269.7297 -113167.1684 943.0194 3.7534 0.0000 35206.7927 -52941.0396 308.4600 -88147.8323 -52759.4950 309.8166 -12563.5970 -218.6280 455133.3230 17.1232 13.7887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1423000 WRITING COORDINATES TO DCD FILE AT STEP 1423000 WRITING COORDINATES TO RESTART FILE AT STEP 1423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1423000 FINISHED WRITING RESTART VELOCITIES SMD 1423100 -16.7168 -7.70127 -8.35899 0 0 -171.616 PRESSURE: 1423100 -12010.5 184.638 100.174 184.638 -11999 -131.629 112.575 -156.91 -13609 GPRESSURE: 1423100 392.525 49.2616 24.945 121.351 474.264 -137.804 130.908 -182.878 -1336.84 PRESSAVG: 1423100 711.628 37.3084 57.3607 37.3084 607.298 47.3788 70.6669 19.6301 -1239.41 GPRESSAVG: 1423100 709.24 26.2135 56.8428 31.1704 604.25 51.2267 73.6823 11.6416 -1242.56 ENERGY: 1423100 6448.0971 12348.2508 4944.9307 238.5044 -113426.1875 1255.5840 2.9966 0.0000 35298.8960 -52888.9278 309.2670 -88187.8238 -52700.8960 309.2876 -12539.5198 -156.6828 455118.0415 26.5054 23.6433 SMD 1423200 -16.4859 -7.8784 -8.59872 0 0 -88.6829 PRESSURE: 1423200 -11223.1 100.126 197.754 100.126 -11317.4 7.11661 200.318 -26.1151 -12717.7 GPRESSURE: 1423200 1175.65 213.734 340.041 74.8426 1094.14 -48.3029 112.611 -90.879 -898.243 PRESSAVG: 1423200 671.872 -0.403648 124.728 -0.403648 527.549 15.0589 135.548 -15.7683 -1208.43 GPRESSAVG: 1423200 668.293 11.8505 121.857 -2.24276 529.615 16.678 139.422 -13.4515 -1201.96 ENERGY: 1423200 6400.8504 12309.6890 4976.6655 240.9940 -113484.1851 1354.6103 3.4567 0.0000 35370.8790 -52827.0402 309.8976 -88197.9192 -52640.1921 309.8249 -11752.7209 457.1840 453368.5553 -3.0015 -1.3495 LDB: ============= START OF LOAD BALANCING ============== 3768.62 LDB: ============== END OF LOAD BALANCING =============== 3768.62 SMD 1423300 -16.2791 -7.57355 -8.67923 0 0 -61.0633 PRESSURE: 1423300 -11697.3 476.545 477.371 476.545 -11910.4 166.391 490.651 143.171 -13279.9 GPRESSURE: 1423300 652.662 214.441 390.846 146.704 445.316 -63.2832 446.004 162.233 -1415.79 PRESSAVG: 1423300 727.924 -4.98455 123.425 -4.98455 568.698 -31.1753 130.028 -57.9277 -1330.11 GPRESSAVG: 1423300 727.721 -4.20445 119.563 -3.54552 569.482 -41.1031 115.28 -45.0712 -1337.07 ENERGY: 1423300 6499.3532 12244.2639 4986.6431 258.4539 -113383.3719 1261.5269 2.0733 0.0000 35396.0451 -52735.0127 310.1181 -88131.0577 -52548.8710 310.5204 -12295.8592 -105.9376 455007.2906 -11.1615 -13.2898 LDB: ============= START OF LOAD BALANCING ============== 3770.9 LDB: TIME 3770.9 LOAD: AVG 1.50643 MAX 1.54646 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22233 LDB: TIME 3770.9 LOAD: AVG 1.50643 MAX 1.54646 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22233 LDB: ============== END OF LOAD BALANCING =============== 3770.9 SMD 1423400 -16.5841 -7.11438 -8.64854 0 0 -72.0709 PRESSURE: 1423400 -11315.2 -57.973 40.6778 -57.973 -11294.8 5.62882 44.5952 -17.3558 -12843.9 GPRESSURE: 1423400 893.694 -26.9758 3.01633 -233.273 837.115 118.923 181.633 3.02908 -1077.91 PRESSAVG: 1423400 741.696 -63.7459 73.9428 -63.7459 596.529 -42.0134 84.4401 -67.9761 -1321.13 GPRESSAVG: 1423400 745.665 -65.501 82.7241 -70.9512 594.69 -35.6168 92.6172 -79.0537 -1318.45 ENERGY: 1423400 6408.4616 12260.0439 4981.9897 253.0814 -113418.4880 1308.6482 1.3015 0.0000 35437.7675 -52767.1941 310.4837 -88204.9616 -52577.0814 310.3901 -11817.9494 217.6323 454879.0822 5.6985 7.3014 SMD 1423500 -16.9389 -7.02032 -8.86066 0 -0 1.27075 PRESSURE: 1423500 -11698.4 -328.69 75.5163 -328.69 -11468.3 30.6318 76.3049 8.86922 -13458 GPRESSURE: 1423500 520.738 -158.986 199.229 -62.5429 609.011 -132.458 113.531 -31.9988 -1605.28 PRESSAVG: 1423500 692.671 -179.397 71.9309 -179.397 717.17 58.9462 75.9907 33.2929 -1368.39 GPRESSAVG: 1423500 691.884 -178.694 67.124 -169.262 709.047 61.5932 73.8037 44.5969 -1363.42 ENERGY: 1423500 6374.1263 12204.5866 4930.4183 247.5500 -112949.8161 836.0816 1.2834 0.0000 35574.1272 -52781.6426 311.6784 -88355.7699 -52584.9601 310.4575 -12208.2325 -158.5119 456556.9787 13.8166 12.5025 SMD 1423600 -17.281 -6.99079 -8.94526 0 -0 30.3144 PRESSURE: 1423600 -11087 -80.8775 -279.395 -80.8775 -12006.8 380.848 -273.201 363.251 -13456 GPRESSURE: 1423600 747.787 51.7421 -45.9863 -91.6349 203.495 320.453 -167.792 183.367 -1451.31 PRESSAVG: 1423600 694.641 -71.8231 43.4525 -71.8231 629.206 -34.9067 46.1148 -50.7694 -1391.47 GPRESSAVG: 1423600 696.232 -81.4119 43.6681 -68.48 648.605 -44.294 47.7622 -61.8103 -1397.51 ENERGY: 1423600 6441.5162 12326.1025 4919.8929 236.0899 -113569.6742 1362.7323 1.3096 0.0000 35566.8520 -52715.1787 311.6146 -88282.0307 -52523.7884 311.1213 -12183.2705 -166.6772 455420.2792 -22.5403 -17.5589 SMD 1423700 -17.0544 -6.7692 -8.95999 0 -0 35.0852 PRESSURE: 1423700 -11103.7 105.188 -47.5621 105.188 -11683.2 -61.8911 -42.1346 -80.1734 -12856.7 GPRESSURE: 1423700 1096.51 -148.281 57.4605 37.7678 647.795 -65.3565 55.0282 97.2291 -810.683 PRESSAVG: 1423700 656.936 -58.3013 25.3453 -58.3013 730.13 -69.203 31.8873 -87.1644 -1307.73 GPRESSAVG: 1423700 664.548 -46.2639 15.0958 -60.7813 728.359 -61.6808 39.4273 -79.3539 -1309.49 ENERGY: 1423700 6380.3324 12137.7153 4914.1908 242.7591 -113313.2639 1390.0616 1.2646 0.0000 35488.0699 -52758.8700 310.9244 -88246.9399 -52566.0002 311.1379 -11881.2353 311.2088 455997.0893 26.4447 27.8049 SMD 1423800 -17.307 -6.68434 -9.21128 0 -0 122.034 PRESSURE: 1423800 -11911.8 -232.711 -151.447 -232.711 -11335.9 -116.142 -145.032 -133.118 -13456.9 GPRESSURE: 1423800 567.739 -341.544 -224.37 -115.682 1146.59 -89.5756 -82.0832 -179.628 -1157.14 PRESSAVG: 1423800 686.124 -94.611 48.9689 -94.611 676.873 -94.0499 54.1293 -113.206 -1403.01 GPRESSAVG: 1423800 684.199 -99.1206 54.4067 -92.9574 668.108 -96.0459 48.3758 -116.116 -1393.82 ENERGY: 1423800 6464.5427 12247.8174 4920.5859 271.3880 -113452.1947 1444.6917 1.8794 0.0000 35318.3555 -52782.9340 309.4375 -88101.2895 -52592.3034 310.4003 -12234.8768 185.7300 455819.3099 -13.3377 -13.8369 SMD 1423900 -17.0748 -6.92569 -9.16932 0 -0 107.108 PRESSURE: 1423900 -11594.6 -358.436 9.87163 -358.436 -11910.6 51.4396 12.2536 34.6556 -13968 GPRESSURE: 1423900 522.657 -357.566 -100.508 -133.278 565.466 62.0827 -41.0464 -79.5343 -1673.63 PRESSAVG: 1423900 689.968 -22.3718 43.6234 -22.3718 666.609 -21.2431 45.7205 -33.7462 -1403.35 GPRESSAVG: 1423900 681.716 -21.6699 37.1616 -22.7409 668.316 -19.7529 50.224 -31.7254 -1409.7 ENERGY: 1423900 6485.7254 12235.9088 4955.8529 269.5151 -113358.5706 1168.9887 2.3164 0.0000 35399.1438 -52841.1195 310.1453 -88240.2633 -52655.1619 309.9732 -12491.0558 -195.1687 455414.9993 -15.5908 -19.8890 SMD 1424000 -16.7999 -7.16284 -8.61714 0 0 -85.0636 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1424000 -12060.6 -133.195 35.2652 -133.195 -12253.6 -119.52 44.2766 -149.892 -13569.8 GPRESSURE: 1424000 217.66 12.5617 -224.096 -178.29 30.7715 -101.516 -66.1022 -184.528 -1631.7 PRESSAVG: 1424000 637.775 -87.7025 89.3768 -87.7025 704.657 -37.1206 95.6595 -60.7021 -1345.65 GPRESSAVG: 1424000 630.586 -86.8024 90.4949 -87.3104 705.286 -30.5435 96.2348 -68.6756 -1347.05 TIMING: 1424000 CPU: 3779.24, 0.022769/step Wall: 3779.24, 0.022769/step, 36.9047 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1424000 6508.7817 12288.7002 4916.0094 253.9033 -113020.3198 1105.3829 2.2448 0.0000 35016.0341 -52929.2634 306.7887 -87945.2975 -52746.6227 309.3835 -12627.9682 -461.0907 456427.8731 -1.0739 -3.7265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1424000 WRITING COORDINATES TO DCD FILE AT STEP 1424000 WRITING COORDINATES TO RESTART FILE AT STEP 1424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1424000 FINISHED WRITING RESTART VELOCITIES SMD 1424100 -16.4904 -7.53428 -8.95105 0 -0 30.5895 PRESSURE: 1424100 -11090.5 -223.455 54.7941 -223.455 -11449.6 426.288 63.3406 396.289 -13223.6 GPRESSURE: 1424100 1133.01 33.7849 -8.93732 -242.749 853.661 239.762 251.954 66.4362 -1015.11 PRESSAVG: 1424100 619.308 -31.849 14.3062 -31.849 704.305 -50.6552 22.7073 -82.26 -1362.52 GPRESSAVG: 1424100 628.605 -25.7152 21.8761 -28.8121 707.298 -59.3411 15.4898 -83.2428 -1365.74 ENERGY: 1424100 6426.3123 12266.4079 4890.4923 260.1794 -113659.7770 1500.2921 2.3384 0.0000 35407.6610 -52906.0936 310.2199 -88313.7546 -52723.8473 309.5109 -11921.2410 323.8538 454221.9968 -12.9689 -9.9466 SMD 1424200 -16.2035 -7.46618 -9.22466 0 -0 125.291 PRESSURE: 1424200 -10781.5 -6.23862 -417.231 -6.23862 -11484.5 581.658 -411.042 565.488 -13007.3 GPRESSURE: 1424200 1271.28 132.464 -429.928 74.2177 906.916 341.163 -356.3 315.122 -887.469 PRESSAVG: 1424200 745.095 -56.0604 46.6473 -56.0604 673.26 65.6152 52.4155 43.2905 -1374.96 GPRESSAVG: 1424200 744.082 -63.8868 40.1031 -61.6602 666.092 70.3888 48.309 46.3242 -1371.76 ENERGY: 1424200 6446.3659 12235.3948 4945.7343 250.3429 -113381.7760 1433.9458 1.3068 0.0000 35083.7676 -52984.9179 307.3822 -88068.6855 -52801.1462 309.3743 -11757.7785 430.2420 454973.3183 14.4651 12.8032 SMD 1424300 -16.5334 -7.33737 -8.85548 0 0 -3.30628 PRESSURE: 1424300 -11480.1 298 26.7137 298 -11808.9 96.3166 27.4407 86.9335 -13568.4 GPRESSURE: 1424300 547.858 177.766 -64.3656 156.109 437.951 -0.343009 72.7578 52.0277 -1449.85 PRESSAVG: 1424300 630.396 39.4833 49.1619 39.4833 689.03 37.9591 51.3674 23.3786 -1338 GPRESSAVG: 1424300 630.326 34.4906 47.8004 39.2867 690.889 35.4922 49.051 23.0342 -1331.23 ENERGY: 1424300 6504.3633 12253.8536 4922.9140 230.8010 -113621.5076 1372.4883 1.8352 0.0000 35279.8944 -53055.3576 309.1005 -88335.2521 -52870.2115 308.9732 -12285.7758 -154.6804 454720.3517 -6.1897 -3.3398 SMD 1424400 -16.3266 -7.56189 -8.57631 0 0 -100.635 PRESSURE: 1424400 -11651.5 -344.304 520.396 -344.304 -11924.5 207.295 525.472 193.917 -13420.9 GPRESSURE: 1424400 468.102 -330.472 350.698 -290.75 -63.8032 115.135 241.719 257.084 -1574.91 PRESSAVG: 1424400 738.163 -49.0052 78.0253 -49.0052 599.925 -14.733 82.4411 -22.6339 -1323.59 GPRESSAVG: 1424400 745.796 -44.676 82.9737 -55.1722 598.407 -11.7664 85.0746 -16.4428 -1332.61 ENERGY: 1424400 6507.3497 12416.8860 4923.5316 236.2461 -113415.0916 1112.1362 2.1580 0.0000 35263.0451 -52953.7390 308.9529 -88216.7841 -52774.2397 309.3139 -12332.3233 -390.2044 456104.2442 4.8320 3.8624 SMD 1424500 -16.0365 -7.65688 -8.50873 0 0 -124.462 PRESSURE: 1424500 -11740 -54.8073 484.224 -54.8073 -11684.7 -112.165 487.913 -116.776 -13541.8 GPRESSURE: 1424500 618.424 124.839 237.763 47.9309 800.548 -155.044 170.122 207.53 -1440.99 PRESSAVG: 1424500 750.963 -10.2104 130.11 -10.2104 644.174 23.5535 135.763 14.1032 -1226.31 GPRESSAVG: 1424500 742.212 -11.1666 123.518 3.03558 654.29 14.0176 138.398 21.2763 -1218.73 ENERGY: 1424500 6452.5800 12209.1133 4933.1491 242.6221 -113398.4007 1246.5925 0.8450 0.0000 35294.3640 -53019.1347 309.2273 -88313.4987 -52830.0376 309.8493 -12322.1838 -7.3405 455322.6861 56.2745 59.2557 SMD 1424600 -15.7999 -7.50716 -8.82404 0 0 -15.2725 PRESSURE: 1424600 -11546.6 141.324 292.157 141.324 -11039.1 592.712 302.608 591.612 -13033.3 GPRESSURE: 1424600 990.89 142.806 164.406 110.341 1418.53 500.222 163.15 480.89 -845.944 PRESSAVG: 1424600 658.257 4.46077 138.462 4.46077 456.607 99.3001 141.698 96.4707 -1224.41 GPRESSAVG: 1424600 663.487 5.85744 152.444 -0.260147 461.694 102.643 136.861 85.6825 -1223.19 ENERGY: 1424600 6374.0372 12282.8782 4921.9490 249.5819 -113616.3624 1465.1037 1.3628 0.0000 35302.7396 -53018.7099 309.3006 -88321.4496 -52831.4099 310.0043 -11872.9971 521.1586 454905.7047 -36.5160 -32.6698 SMD 1424700 -16.3923 -7.56913 -8.88049 0 -0 3.99165 PRESSURE: 1424700 -12027.6 172.355 290.577 172.355 -11821.3 136.506 292.237 135.613 -13707.1 GPRESSURE: 1424700 240.964 95.1316 289.839 51.1916 337.051 135.424 289.575 -54.2905 -1599.25 PRESSAVG: 1424700 625.513 6.65523 105.643 6.65523 747.45 -2.73275 110.666 -4.19804 -1322.23 GPRESSAVG: 1424700 618.813 -6.12301 105.959 5.11366 734.208 -4.44326 126.008 -9.45894 -1323.11 ENERGY: 1424700 6423.1673 12209.9156 4909.2475 249.1523 -113111.0426 1020.3637 0.7321 0.0000 35254.4005 -53044.0637 308.8771 -88298.4642 -52860.4367 309.3325 -12518.6601 -340.4125 456493.3712 16.9094 9.9689 SMD 1424800 -16.7708 -7.35399 -8.61041 0 0 -90.1797 PRESSURE: 1424800 -11647.6 -143.754 174.366 -143.754 -11836.1 -100.177 177.395 -115.206 -13086.7 GPRESSURE: 1424800 684.167 -126.38 245.549 -71.1917 605.678 -61.4435 206.727 -25.3001 -1151.17 PRESSAVG: 1424800 694.362 -93.051 143.237 -93.051 555.95 -30.9066 146.264 -40.104 -1208.78 GPRESSAVG: 1424800 700.519 -81.8015 140.094 -92.7067 550.243 -28.4562 133.558 -29.604 -1216.83 ENERGY: 1424800 6375.3219 12183.3498 4956.1087 258.3637 -113332.5681 1385.6667 1.5201 0.0000 35090.1349 -53082.1023 307.4379 -88172.2372 -52900.5589 308.7343 -12190.1201 46.2252 455917.6251 13.8439 11.3112 SMD 1424900 -16.7516 -7.43944 -9.36822 0 -0 172.731 PRESSURE: 1424900 -11366.6 36.0265 232.386 36.0265 -10949.9 -181.542 236.79 -192.809 -13130.6 GPRESSURE: 1424900 538.981 -12.2209 85.9355 -56.1404 1094.27 -83.8159 185.467 -112.368 -1004.65 PRESSAVG: 1424900 557.81 -130.257 74.5483 -130.257 628.581 -83.256 80.3165 -95.881 -1216.71 GPRESSAVG: 1424900 560.372 -133.246 74.9775 -138.976 639.134 -75.7412 78.7346 -98.8354 -1215.88 ENERGY: 1424900 6320.0078 12156.2927 4994.9001 228.9793 -113241.7258 1271.1288 2.2439 0.0000 35101.2951 -53166.8780 307.5357 -88268.1731 -52975.7545 308.0288 -11815.7027 209.5337 455261.5727 -10.1065 -5.4577 SMD 1425000 -17.2474 -7.08143 -9.6647 0 -0 275.381 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1425000 -11544.4 -154.952 85.0403 -154.952 -11773.8 -100.923 84.309 -122.502 -13549.8 GPRESSURE: 1425000 387.98 -111.369 -202.397 -171.309 382.399 -72.7122 -87.944 -244.09 -1267.72 PRESSAVG: 1425000 567.097 -80.5739 -26.4944 -80.5739 648.235 -55.4053 -25.0972 -71.201 -1202.3 GPRESSAVG: 1425000 557.382 -79.4075 -23.3548 -75.7592 647.186 -66.7436 -19.8595 -74.7462 -1194 TIMING: 1425000 CPU: 3802.11, 0.0228644/step Wall: 3802.11, 0.0228644/step, 37.0531 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1425000 6383.5314 12295.5791 5001.5730 249.9595 -113205.6854 908.7726 2.8411 0.0000 35205.6711 -53157.7576 308.4502 -88363.4287 -52960.7062 308.7108 -12289.3109 -165.7793 454501.3167 4.3427 3.5215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1425000 WRITING COORDINATES TO DCD FILE AT STEP 1425000 WRITING COORDINATES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART VELOCITIES SMD 1425100 -17.3609 -6.88552 -9.39776 0 -0 182.3 PRESSURE: 1425100 -11665.5 -345.075 -6.83565 -345.075 -11662.1 -165.057 -12.4988 -185.688 -13301 GPRESSURE: 1425100 710.755 -348.511 -170.76 -281.392 1010.49 -44.5297 11.66 -233.447 -943.458 PRESSAVG: 1425100 527.246 -102.814 -1.20424 -102.814 672.215 -97.2806 -2.95575 -116.561 -1232.11 GPRESSAVG: 1425100 534.129 -105.596 -3.67444 -95.6715 673.281 -82.9614 -1.63138 -123.331 -1232.58 ENERGY: 1425100 6413.5777 12121.6337 5023.3656 241.7128 -113432.4461 1341.4174 2.6945 0.0000 35154.3364 -53133.7081 308.0004 -88288.0446 -52944.0466 308.8864 -12209.5118 259.2610 454666.5923 -10.8826 -8.3914 SMD 1425200 -16.789 -7.00737 -8.95066 0 -0 26.6316 PRESSURE: 1425200 -11122.5 208.419 -45.1909 208.419 -11408.9 -162.957 -50.0135 -177.962 -13641.4 GPRESSURE: 1425200 906.725 41.9718 -84.9244 -55.4864 922.953 13.6665 73.5145 -10.9588 -1042.87 PRESSAVG: 1425200 604.103 -12.1249 34.4977 -12.1249 770.31 -57.7674 29.8349 -77.1407 -1354.24 GPRESSAVG: 1425200 607.556 -4.88101 26.5283 -29.3273 766.062 -59.9769 40.1584 -74.7284 -1356.79 ENERGY: 1425200 6341.9313 12351.4779 4971.1281 259.3280 -113614.6662 1403.7608 2.0779 0.0000 35209.8861 -53075.0760 308.4871 -88284.9621 -52890.9087 308.5677 -12057.5630 262.2691 454160.6208 6.7227 5.6105 SMD 1425300 -16.7099 -7.276 -8.7017 0 0 -60.2052 PRESSURE: 1425300 -11067.6 162.9 -375.061 162.9 -10974 -93.4591 -380.489 -102.632 -13354.3 GPRESSURE: 1425300 1079.67 61.4819 -239.663 -103.54 1516.7 -93.4136 -189.959 -178.255 -1000.7 PRESSAVG: 1425300 612.72 49.1063 -149.5 49.1063 791.642 -79.2472 -151.804 -88.4861 -1371.22 GPRESSAVG: 1425300 612.767 50.2077 -143.345 49.2029 791.804 -83.2037 -162.346 -89.9153 -1366.77 ENERGY: 1425300 6394.0625 12293.9396 4977.5054 249.9077 -113495.6006 1422.1339 2.1502 0.0000 35097.8027 -53058.0985 307.5051 -88155.9012 -52866.4410 309.2057 -11798.6222 531.8877 454657.3834 11.0483 12.6013 SMD 1425400 -16.7622 -7.06105 -8.78605 0 0 -31.247 PRESSURE: 1425400 -11652.8 239.435 -316.577 239.435 -11477.5 -40.7446 -322.931 -41.7744 -13327.9 GPRESSURE: 1425400 1000.11 150.352 -171.744 56.4278 688.728 -203.158 -83.0101 -75.5706 -1166.3 PRESSAVG: 1425400 699.225 28.6034 -36.1357 28.6034 630.668 -39.1853 -43.3742 -45.2783 -1361.03 GPRESSAVG: 1425400 696.777 25.4039 -31.8416 33.7262 624.823 -42.3365 -40.9564 -35.3421 -1373.41 ENERGY: 1425400 6344.7503 12215.0426 5004.5220 252.7539 -113295.7456 1221.2086 3.5950 0.0000 35265.4106 -52988.4626 308.9736 -88253.8732 -52803.1188 308.9177 -12152.7491 174.1780 455574.2111 -10.3805 -17.2687 SMD 1425500 -17.0535 -6.72912 -9.32198 0 -0 154.584 PRESSURE: 1425500 -11196.9 287.757 150.21 287.757 -12194.5 127.676 144.033 122.223 -13459 GPRESSURE: 1425500 765.527 9.59961 91.9122 277.868 114.701 158.915 225.998 66.2709 -1374.55 PRESSAVG: 1425500 667.737 54.1303 -35.3331 54.1303 603.77 -44.11 -44.2391 -47.2376 -1267.09 GPRESSAVG: 1425500 658.226 40.9389 -37.652 57.3437 601.847 -35.8425 -49.8035 -56.0645 -1259.66 ENERGY: 1425500 6462.6219 12232.0551 5010.2013 239.4010 -113508.1078 1375.0185 2.2029 0.0000 35194.1740 -52992.4332 308.3495 -88186.6071 -52806.9031 308.5502 -12283.4786 -164.7724 455425.4887 1.4708 0.1389 SMD 1425600 -17.4083 -6.89607 -9.82524 0 -0 329.066 PRESSURE: 1425600 -11326.5 -98.3369 43.8534 -98.3369 -11528.1 148.746 39.2073 125.916 -13871.1 GPRESSURE: 1425600 728.702 -103.868 106.096 179.627 684.304 200.836 31.1219 135.872 -1621.11 PRESSAVG: 1425600 674.958 20.2268 -67.4774 20.2268 694.666 65.5593 -72.6215 49.5005 -1331.05 GPRESSAVG: 1425600 682.862 28.7001 -69.6018 27.1847 695.419 53.2482 -77.9711 59.4456 -1332.65 ENERGY: 1425600 6438.1910 12260.1010 5011.4664 248.7762 -113422.7389 1155.1622 2.2816 0.0000 35330.9302 -52975.8302 309.5476 -88306.7604 -52792.5466 309.7970 -12241.8764 -69.3682 456118.7602 12.8583 15.2093 SMD 1425700 -17.5778 -6.55358 -9.13132 0 -0 87.6541 PRESSURE: 1425700 -10957.6 -83.2615 222.33 -83.2615 -11559.3 28.66 222.153 7.66016 -13597.8 GPRESSURE: 1425700 1027.94 -131.232 200.331 -125.387 631.738 -1.04959 180.451 162.622 -1330.53 PRESSAVG: 1425700 699.668 79.5795 -39.6424 79.5795 669.151 103.432 -40.6752 81.7993 -1381.19 GPRESSAVG: 1425700 698.829 87.4331 -42.2199 73.8626 674.034 110.09 -34.3886 78.5151 -1384.6 ENERGY: 1425700 6421.7541 12166.5321 5040.0668 267.3976 -113649.0543 1454.8366 2.9998 0.0000 35371.9083 -52923.5590 309.9067 -88295.4674 -52741.7393 310.2884 -12038.2199 109.7147 456459.8220 -4.1252 -3.9132 SMD 1425800 -17.4025 -7.13155 -9.03765 0 -0 54.7665 PRESSURE: 1425800 -11120.4 -163.896 233.486 -163.896 -11747.9 -354.459 231.64 -369.898 -13481.6 GPRESSURE: 1425800 970.834 -153.804 194.491 -98.7082 752.856 -286.178 211.441 -238.998 -1148.23 PRESSAVG: 1425800 667.998 -4.39358 22.2279 -4.39358 598.526 -38.1275 23.7039 -55.996 -1307.55 GPRESSAVG: 1425800 664.853 -8.20385 21.3335 -7.49314 600.917 -39.337 16.5871 -60.5314 -1304.66 ENERGY: 1425800 6407.7481 12154.1854 4958.3703 251.5918 -113670.8569 1542.5169 3.8473 0.0000 35395.2225 -52957.3747 310.1109 -88352.5971 -52770.4839 309.8013 -12116.6350 191.8207 456246.5076 -13.6760 -12.9634 SMD 1425900 -16.867 -6.72675 -9.17035 0 -0 100.52 PRESSURE: 1425900 -11644.6 -129.928 -393.195 -129.928 -11575.8 -318.75 -397.84 -332.598 -13384.6 GPRESSURE: 1425900 490.779 -212.143 -137.861 -333.023 528.543 -170.819 -161.849 -103.551 -1263.37 PRESSAVG: 1425900 586.985 23.3079 10.4178 23.3079 638.799 -1.95809 6.15238 -15.5058 -1224.87 GPRESSAVG: 1425900 581.269 27.6127 15.9267 21.0371 634.162 -6.49702 14.6154 -11.5536 -1217.13 ENERGY: 1425900 6380.1070 12234.6075 4989.7631 252.9535 -113455.2661 1428.5102 2.9110 0.0000 35212.4519 -52953.9617 308.5096 -88166.4136 -52762.9498 309.7737 -12201.6646 -81.3497 457006.7479 0.3040 -0.5649 SMD 1426000 -17.1321 -7.09226 -9.00459 0 -0 42.5884 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1426000 -11823.1 143.897 -9.24804 143.897 -11947.6 -340.246 -15.8197 -368.773 -13401 GPRESSURE: 1426000 375.153 46.1115 157.139 -18.4636 457.439 -208.745 129.031 -297.501 -1252.21 PRESSAVG: 1426000 605.848 -7.19936 52.898 -7.19936 536.309 11.1809 46.393 -13.8528 -1295.55 GPRESSAVG: 1426000 616.078 -10.7306 58.5338 -11.3625 544.736 9.45994 44.1898 -21.6842 -1303.22 TIMING: 1426000 CPU: 3824.92, 0.0228102/step Wall: 3824.92, 0.0228102/step, 36.9589 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1426000 6487.6822 12246.8013 4949.9775 258.5486 -113496.2269 1356.2414 3.4093 0.0000 35252.2735 -52941.2932 308.8585 -88193.5667 -52757.0662 309.6066 -12390.5613 -139.8723 456242.9552 -51.1309 -47.4691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1426000 WRITING COORDINATES TO DCD FILE AT STEP 1426000 WRITING COORDINATES TO RESTART FILE AT STEP 1426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1426000 FINISHED WRITING RESTART VELOCITIES SMD 1426100 -17.3 -7.4071 -8.77107 0 0 -38.8852 PRESSURE: 1426100 -11316.8 101.502 270.882 101.502 -11403.1 -383.06 267.973 -398.053 -13105.2 GPRESSURE: 1426100 477.866 129.979 155.239 124.892 765.086 -131.353 46.724 -428.735 -1255.42 PRESSAVG: 1426100 534.845 14.9916 64.0126 14.9916 657.941 -10.9222 59.5222 -31.6698 -1124.57 GPRESSAVG: 1426100 538.553 10.2021 56.3136 17.0637 649.459 -4.80242 49.9116 -26.7299 -1124.8 ENERGY: 1426100 6391.5326 12243.6380 5038.9852 232.5150 -113275.4883 1134.4933 2.5625 0.0000 35262.2975 -52969.4642 308.9463 -88231.7617 -52777.6187 309.0661 -11941.6846 -4.1560 456288.6906 22.7390 21.0704 SMD 1426200 -16.8832 -7.35925 -8.62204 0 0 -91.003 PRESSURE: 1426200 -11445.6 92.5521 331.119 92.5521 -11883.2 -331.508 331.688 -343.434 -13251.9 GPRESSURE: 1426200 655.007 81.5109 187.744 95.3166 406.645 -239.484 106.497 -127.323 -1385.61 PRESSAVG: 1426200 596.181 -15.1573 165.783 -15.1573 529.248 -35.7289 164.59 -47.9136 -1110.9 GPRESSAVG: 1426200 591.536 -8.08078 173.693 -13.0193 532.199 -40.1261 161.443 -34.7947 -1106.22 ENERGY: 1426200 6378.3731 12251.3080 5023.4979 256.0327 -113202.3158 1143.4014 2.9109 0.0000 35233.2353 -52913.5564 308.6917 -88146.7918 -52729.4283 309.7578 -12193.5791 -107.9871 455574.5074 4.8435 5.8374 SMD 1426300 -16.761 -7.13924 -8.83083 0 0 -18.8189 PRESSURE: 1426300 -11798 -66.2981 233.053 -66.2981 -12049.7 7.97213 229.809 -12.2007 -13606.2 GPRESSURE: 1426300 987.856 -127.658 -144.926 147.188 570.165 70.004 40.4757 -18.364 -1250.4 PRESSAVG: 1426300 668.352 -5.90271 174.182 -5.90271 598.087 -16.5695 172.631 -33.6056 -1244.58 GPRESSAVG: 1426300 668.378 -1.31008 161.362 -1.81207 599.892 -12.3705 183.724 -39.7603 -1244.81 ENERGY: 1426300 6363.1684 12288.3206 4993.8557 257.7374 -113780.4675 1310.9481 4.7728 0.0000 35598.9681 -52962.6964 311.8960 -88561.6644 -52777.0151 309.5437 -12484.6369 102.5392 455436.5807 7.2882 7.8210 SMD 1426400 -17.0348 -6.8417 -8.9973 0 -0 38.6664 PRESSURE: 1426400 -12232.5 459.224 324.496 459.224 -11972.4 -139.051 322.947 -164.068 -13737.6 GPRESSURE: 1426400 143.418 275.885 55.3471 255.705 240.338 -232.93 -0.953587 -113.287 -1615.68 PRESSAVG: 1426400 709.365 -38.2868 132.63 -38.2868 648.445 -101.428 132.392 -128.659 -1295.94 GPRESSAVG: 1426400 704.559 -60.3671 140.232 -39.5878 642.293 -92.3238 125.681 -142.846 -1301.42 ENERGY: 1426400 6387.9189 12381.9883 5066.2724 243.7296 -113066.1697 847.4327 3.7361 0.0000 35110.3096 -53024.7820 307.6147 -88135.0916 -52835.7067 309.6908 -12647.4986 -410.6400 455967.4809 20.6246 15.1435 SMD 1426500 -16.7348 -7.19776 -9.54086 0 -0 227.149 PRESSURE: 1426500 -11803.2 7.25746 508.57 7.25746 -12021.7 32.5652 497.3 16.5376 -13312.7 GPRESSURE: 1426500 733.471 47.1686 120.333 19.9873 360.967 111.855 219.977 -71.8726 -1316.55 PRESSAVG: 1426500 528.468 -1.94388 54.6313 -1.94388 672.882 -138.151 45.1073 -156.693 -1233.75 GPRESSAVG: 1426500 532.383 15.3457 44.1367 -3.48092 676.133 -145.17 48.4572 -154.368 -1236.58 ENERGY: 1426500 6446.4972 12328.1549 4974.6903 255.0360 -113629.0014 1262.3790 2.2010 0.0000 35330.8872 -53029.1558 309.5473 -88360.0430 -52847.2070 309.0343 -12379.1862 -74.0388 454273.7394 -10.8006 -9.3554 SMD 1426600 -17.1453 -7.10273 -8.98995 0 -0 35.4163 PRESSURE: 1426600 -11308.9 -76.1385 615.23 -76.1385 -11355.5 255.155 608.867 244.177 -12752.7 GPRESSURE: 1426600 757.033 -31.8255 425.648 -79.5886 696.395 80.2967 391.145 126.817 -808.625 PRESSAVG: 1426600 548.416 41.0733 222.528 41.0733 646.835 -84.9489 213.535 -97.3945 -1163.38 GPRESSAVG: 1426600 540.669 48.5688 231.822 41.912 653.498 -82.1296 203.946 -94.7916 -1163.46 ENERGY: 1426600 6334.3653 12419.5067 5010.0734 233.4611 -113177.6559 1194.8402 2.3270 0.0000 34941.7326 -53041.3497 306.1377 -87983.0823 -52855.5414 308.0850 -11805.6884 214.9345 455358.6962 10.6246 10.2362 SMD 1426700 -16.9155 -7.28919 -8.57201 0 0 -110.121 PRESSURE: 1426700 -11456.5 274.196 597.268 274.196 -11579.3 64.6992 600.86 50.0703 -13845.1 GPRESSURE: 1426700 789.833 353.117 396.672 163.233 847.822 31.193 447.862 98.114 -1461.55 PRESSAVG: 1426700 632.554 57.4687 131.623 57.4687 639.391 8.25427 128.849 -4.45529 -1266.26 GPRESSAVG: 1426700 641.176 51.0723 121.687 55.3845 631.864 -5.63715 135.654 13.6045 -1262.87 ENERGY: 1426700 6405.9924 12412.8173 4975.0268 243.2459 -113821.0416 1575.8185 2.5566 0.0000 35170.6982 -53034.8861 308.1438 -88205.5843 -52850.8369 308.6777 -12293.6369 58.7031 454870.1556 1.8964 3.3892 SMD 1426800 -16.6737 -7.79639 -8.69817 0 0 -66.6421 PRESSURE: 1426800 -11331.2 -160.828 691.526 -160.828 -11521.5 -93.7953 702.237 -106.429 -13354.6 GPRESSURE: 1426800 734.3 -26.3021 350.706 97.3534 690.28 113.096 358.363 79.6379 -1138.08 PRESSAVG: 1426800 595.377 -22.6245 226.864 -22.6245 729.96 -15.1883 233.917 -26.5863 -1259.94 GPRESSAVG: 1426800 596.498 -28.9678 233.552 -11.1437 727.597 -2.18881 232.483 -36.566 -1261.52 ENERGY: 1426800 6390.1507 12461.7896 4970.9834 225.8085 -113298.8238 979.7804 3.1603 0.0000 35236.7141 -53030.4369 308.7222 -88267.1510 -52842.8104 308.8544 -12069.1065 95.5005 454740.0929 21.7988 20.8583 SMD 1426900 -16.6869 -7.40772 -8.43128 0 0 -159.703 PRESSURE: 1426900 -11163.1 189.917 379.993 189.917 -11970.2 33.4322 387.343 19.3209 -13179.9 GPRESSURE: 1426900 674.995 133.819 214.633 69.4586 368.858 78.0783 255.282 -18.0252 -1178.95 PRESSAVG: 1426900 704.121 104.658 168.881 104.658 664.384 -8.27994 176.043 -23.3139 -1323.71 GPRESSAVG: 1426900 709.287 117.093 172.068 93.1655 668.74 -22.1911 178.314 -18.594 -1323.11 ENERGY: 1426900 6281.8924 12312.2355 4996.5024 264.7165 -113373.4616 1196.1176 2.4099 0.0000 35259.4408 -53060.1467 308.9213 -88319.5874 -52867.4030 309.1216 -12104.3931 -45.0335 455013.9963 14.9319 18.3040 SMD 1427000 -16.496 -7.75183 -8.64056 0 0 -87.35 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1427000 -11910.9 230.317 235.594 230.317 -12254.7 -354.232 247.68 -372.659 -13496.3 GPRESSURE: 1427000 611.291 88.738 245.991 301.672 108.415 -54.1079 273.981 -56.3548 -1522 PRESSAVG: 1427000 662.388 4.82708 177.733 4.82708 549.53 -26.7487 185.449 -42.0982 -1221.65 GPRESSAVG: 1427000 655.242 0.647475 170.56 11.427 553.298 -20.5571 187.843 -51.8827 -1224.92 TIMING: 1427000 CPU: 3847.9, 0.0229779/step Wall: 3847.9, 0.0229779/step, 37.2242 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1427000 6341.0793 12334.9757 5008.9592 236.3626 -113353.0202 1175.3846 2.1244 0.0000 35094.7537 -53159.3807 307.4784 -88254.1344 -52974.0214 308.5859 -12553.9718 -267.4315 454934.3127 -3.2430 -5.4603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1427000 WRITING COORDINATES TO DCD FILE AT STEP 1427000 WRITING COORDINATES TO RESTART FILE AT STEP 1427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1427000 FINISHED WRITING RESTART VELOCITIES SMD 1427100 -16.7234 -7.44991 -8.59207 0 0 -104.54 PRESSURE: 1427100 -11639.1 -361.221 272.83 -361.221 -11644.6 50.7576 279.645 34.6439 -13121.3 GPRESSURE: 1427100 923.202 -209.41 186.468 -385.344 851.855 -45.9707 135.999 -21.2002 -1086.44 PRESSAVG: 1427100 677.905 1.99128 217.937 1.99128 637.395 -72.9726 227.699 -88.7731 -1304.96 GPRESSAVG: 1427100 681.116 -4.32436 219.134 -10.9236 636.765 -66.4209 219.281 -94.8712 -1301.72 ENERGY: 1427100 6373.5572 12357.5430 4918.1982 243.1398 -113647.3049 1338.7840 3.2815 0.0000 35328.5527 -53084.2484 309.5268 -88412.8011 -52898.5899 309.6764 -12134.9949 229.5404 454360.3132 3.4452 5.3874 SMD 1427200 -16.7208 -7.46707 -8.72922 0 0 -57.2422 PRESSURE: 1427200 -12069.8 -460.933 175.743 -460.933 -11846.6 1.67887 182.362 -12.1685 -13285.5 GPRESSURE: 1427200 307.978 -82.8284 64.8353 -324.293 344.714 -61.5487 85.6203 -36.7534 -1586.58 PRESSAVG: 1427200 686.351 -50.6381 141.834 -50.6381 644.285 -91.5762 146.726 -108.392 -1309.81 GPRESSAVG: 1427200 682.103 -45.282 142.511 -42.7333 647.519 -91.575 157.021 -107.701 -1308.89 ENERGY: 1427200 6418.1359 12387.9854 5001.5348 250.7425 -113084.5677 943.4390 2.7521 0.0000 35086.7676 -52993.2104 307.4084 -88079.9780 -52808.6720 309.2955 -12400.6246 -311.2951 455564.8005 6.9418 6.9116 LDB: ============= START OF LOAD BALANCING ============== 3860.11 LDB: ============== END OF LOAD BALANCING =============== 3860.11 SMD 1427300 -16.8555 -7.5488 -9.00992 0 -0 39.9219 PRESSURE: 1427300 -12157.5 -287.69 156.527 -287.69 -11723.6 -205.234 153.578 -216.121 -13322.9 GPRESSURE: 1427300 478.293 -68.8411 110.474 -230.439 614.141 -141.302 -34.9226 -47.2968 -1110.42 PRESSAVG: 1427300 593.199 -203.86 69.5655 -203.86 715.977 -37.9721 72.6896 -49.4398 -1233.03 GPRESSAVG: 1427300 601.774 -204.091 68.2069 -191.151 710.032 -26.6257 66.7586 -52.9684 -1235.35 ENERGY: 1427300 6494.7789 12298.4014 4980.3621 243.0822 -113781.7953 1384.2100 3.2965 0.0000 35372.5123 -53005.1519 309.9120 -88377.6642 -52818.3772 309.4248 -12401.3030 -5.9960 454869.0447 25.3823 25.4859 LDB: ============= START OF LOAD BALANCING ============== 3862.44 LDB: TIME 3862.44 LOAD: AVG 1.50418 MAX 1.55423 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22167 LDB: TIME 3862.44 LOAD: AVG 1.50418 MAX 1.55423 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22167 LDB: ============== END OF LOAD BALANCING =============== 3862.44 SMD 1427400 -17.2685 -7.21355 -8.85981 0 0 -12.5714 PRESSURE: 1427400 -11649.8 -435.499 335.323 -435.499 -11402.6 -202.418 333.034 -207.868 -12219.6 GPRESSURE: 1427400 925.787 -246.746 25.0252 -142.193 902.171 -172.568 317.386 -142.604 -346.927 PRESSAVG: 1427400 605.487 -155.026 95.604 -155.026 667.531 10.9796 92.1721 2.8421 -1222.69 GPRESSAVG: 1427400 606.106 -142.665 90.7063 -173.527 664.513 12.7202 93.2024 18.8864 -1218.1 ENERGY: 1427400 6414.2846 12293.0413 4952.6791 243.6115 -113763.4641 1571.6687 1.9885 0.0000 35264.9163 -53021.2739 308.9693 -88286.1903 -52835.5812 309.3594 -11757.3292 493.6773 453941.4588 16.7767 17.5069 SMD 1427500 -17.1014 -7.23738 -9.16626 0 -0 93.539 PRESSURE: 1427500 -11928.3 -278.437 3.35493 -278.437 -11495.8 7.16002 6.23093 3.02015 -12969.1 GPRESSURE: 1427500 322.919 -102.822 84.1576 48.0476 485.3 -61.6079 84.6402 -49.4681 -1089.8 PRESSAVG: 1427500 502.985 -159.923 131.441 -159.923 687.44 -29.5767 134.376 -32.2408 -1254.82 GPRESSAVG: 1427500 500.784 -173.769 150.414 -153.937 692.562 -36.4892 134.278 -29.5766 -1256.42 ENERGY: 1427500 6347.5504 12403.6874 4943.9171 241.1445 -113375.0129 1249.6879 1.1391 0.0000 35113.1680 -53074.7184 307.6397 -88187.8864 -52889.8002 309.1728 -12131.0880 -93.8607 454982.1978 -21.4654 -21.0259 SMD 1427600 -16.6913 -7.39115 -9.14152 0 -0 84.596 PRESSURE: 1427600 -12255 -638.566 297.465 -638.566 -11431.6 -16.2244 299.808 -11.2904 -13351.7 GPRESSURE: 1427600 278.958 -381.046 95.6352 -252.843 823.909 154.462 108.198 -10.0512 -1288.84 PRESSAVG: 1427600 487.455 -148.988 60.4459 -148.988 633.946 -25.541 61.9704 -20.2899 -1044.15 GPRESSAVG: 1427600 489.356 -152.526 56.0104 -146.229 629.186 -37.3862 73.3512 -30.6917 -1041.38 ENERGY: 1427600 6411.4487 12385.6606 4924.6419 260.4624 -113377.5137 1049.4557 0.6701 0.0000 35286.6885 -53058.4857 309.1600 -88345.1742 -52872.5473 310.1556 -12346.1115 -61.9918 454989.1437 25.7502 25.7223 SMD 1427700 -17.3226 -7.29256 -8.89031 0 0 -3.01902 PRESSURE: 1427700 -12827.9 -239.828 105.707 -239.828 -12311.8 -341.606 108.774 -341.324 -13631.2 GPRESSURE: 1427700 -175.598 -226.219 110.533 -119.446 271.814 -399.952 144.393 -151.059 -1632.92 PRESSAVG: 1427700 526.835 -19.6242 9.93329 -19.6242 701.162 -6.54015 11.9765 -3.07397 -1231.7 GPRESSAVG: 1427700 521.522 -16.8231 10.9744 -25.2322 702.087 -1.74948 7.61885 2.88707 -1232.28 ENERGY: 1427700 6416.4144 12306.3113 4921.9958 234.7825 -113480.6270 988.0674 1.8062 0.0000 35499.5198 -53111.7296 311.0247 -88611.2494 -52924.7958 309.8675 -12923.6422 -512.2362 454995.6553 -1.2350 -2.8910 SMD 1427800 -16.8358 -7.23393 -9.09674 0 -0 68.3462 PRESSURE: 1427800 -11751.2 -95.0373 143.069 -95.0373 -11672 -164.621 141.415 -173.879 -13196 GPRESSURE: 1427800 782.602 8.75868 3.87576 -126.249 857.529 -121.411 160.743 -142.291 -1112.99 PRESSAVG: 1427800 502.417 -57.0375 122.023 -57.0375 694.847 -102.142 123.883 -103.922 -1165.34 GPRESSAVG: 1427800 506.162 -48.8633 103.749 -61.015 691.415 -93.0803 129.124 -116.585 -1166.4 ENERGY: 1427800 6350.7159 12302.8073 4983.2690 244.7209 -113433.4428 1108.7043 1.3712 0.0000 35256.0606 -53185.7936 308.8917 -88441.8542 -52998.6565 309.5718 -12206.4198 175.7145 454999.2669 10.6399 10.3937 SMD 1427900 -16.8637 -6.93253 -8.9962 0 -0 33.0731 PRESSURE: 1427900 -11788.3 -4.7291 -127.584 -4.7291 -11474.3 243.451 -123.767 235.991 -13093.8 GPRESSURE: 1427900 619.722 -51.0992 -178.798 -41.9588 1033.09 94.4496 -80.5676 67.5728 -1013.82 PRESSAVG: 1427900 574.219 89.9647 74.9532 89.9647 624.934 -39.1009 76.618 -47.0457 -1206.46 GPRESSAVG: 1427900 568.849 85.6609 77.2019 84.4506 627.855 -53.9971 72.5853 -34.1885 -1206.09 ENERGY: 1427900 6392.9617 12209.3319 4909.1935 255.0142 -113659.8108 1221.9605 1.3228 0.0000 35406.2579 -53263.7683 310.2076 -88670.0262 -53075.7087 309.1909 -12118.8033 212.9955 453007.4119 -2.4368 -3.1280 SMD 1428000 -17.0794 -6.95905 -9.09082 0 -0 65.5959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1428000 -11897.8 104.2 -198.86 104.2 -11623.5 -219.062 -193.208 -222.638 -13436.6 GPRESSURE: 1428000 278.34 106.694 -88.5039 -160.575 496.634 -218.627 -226.328 -86.4708 -1054.05 PRESSAVG: 1428000 573.708 54.7229 70.6977 54.7229 578.043 43.0198 74.8981 38.2191 -1201.53 GPRESSAVG: 1428000 571.084 56.2505 78.8291 59.6785 574.556 48.6327 79.9823 29.5839 -1206.03 TIMING: 1428000 CPU: 3870.86, 0.0229645/step Wall: 3870.86, 0.0229645/step, 37.1961 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1428000 6412.8611 12201.8274 4996.7799 242.3104 -113395.3478 894.8537 1.8180 0.0000 35327.9607 -53316.9366 309.5216 -88644.8972 -53129.6145 309.2901 -12319.2991 -93.0239 454079.8000 -16.5933 -20.1284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1428000 WRITING COORDINATES TO DCD FILE AT STEP 1428000 WRITING COORDINATES TO RESTART FILE AT STEP 1428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1428000 FINISHED WRITING RESTART VELOCITIES SMD 1428100 -16.8081 -6.89307 -9.21265 0 -0 107.569 PRESSURE: 1428100 -11589.3 -151.824 56.593 -151.824 -11433.7 -118.122 71.516 -123.401 -12879.1 GPRESSURE: 1428100 480.89 -159.64 170.895 -134.647 887.334 -82.2634 161.105 -66.0007 -791.942 PRESSAVG: 1428100 623.186 18.1358 9.83266 18.1358 671.788 -82.374 22.0465 -87.3725 -1264.26 GPRESSAVG: 1428100 624.353 9.72625 8.88393 33.3311 671.454 -83.6487 16.0867 -65.3387 -1264.38 ENERGY: 1428100 6444.4539 12174.4377 5012.2308 251.4614 -113866.0090 1350.5622 2.9625 0.0000 35265.2349 -53364.6657 308.9721 -88629.9006 -53174.7445 308.2200 -11967.3675 192.0941 453475.4067 10.2376 10.4753 SMD 1428200 -17.1334 -6.89704 -8.9258 0 -0 7.5746 PRESSURE: 1428200 -11052.7 -67.4253 -71.1421 -67.4253 -11783.3 122.182 -64.1715 119.956 -13230.1 GPRESSURE: 1428200 700.155 -56.4524 -55.7607 -174.529 652.058 25.6006 -313.943 -83.7178 -1130.1 PRESSAVG: 1428200 571.222 -12.8955 142.068 -12.8955 703.86 61.8106 151.916 61.7337 -1318.36 GPRESSAVG: 1428200 572.877 -2.14927 142.235 -22.9528 712.503 64.1712 135.117 41.3174 -1318.96 ENERGY: 1428200 6332.5177 12244.2128 4981.0819 246.1985 -113437.5607 1033.4883 2.6162 0.0000 35126.6248 -53470.8204 307.7576 -88597.4452 -53286.5114 309.2984 -12022.0215 74.0392 453770.5582 -14.4274 -11.1921 SMD 1428300 -17.2918 -6.92456 -8.91786 0 -0 4.46892 PRESSURE: 1428300 -11088.7 -415.571 494.788 -415.571 -11675.3 20.3298 499.214 14.1555 -13575.3 GPRESSURE: 1428300 1074.48 -178.669 288.559 -118.816 818.472 -28.128 138.98 -126.503 -1197.47 PRESSAVG: 1428300 621.618 -54.6169 48.7815 -54.6169 736.155 45.5013 57.088 40.0342 -1380.06 GPRESSAVG: 1428300 634.862 -51.1736 43.4669 -57.2878 740.111 48.8763 74.9341 39.1511 -1375 ENERGY: 1428300 6386.4200 12230.5922 4937.8894 249.5157 -113630.7351 1258.2232 2.5125 0.0000 35054.7513 -53510.8308 307.1279 -88565.5820 -53324.8825 307.5905 -12113.1396 231.8281 452956.2985 -7.4304 -0.0085 SMD 1428400 -17.3392 -6.92316 -8.78413 0 0 -42.337 PRESSURE: 1428400 -12114.7 -40.9544 -119.638 -40.9544 -12399 -296.256 -111.715 -311.562 -14229 GPRESSURE: 1428400 79.0781 48.3945 -140.238 -221.803 45.2058 -159.709 101.875 -83.2288 -1932.92 PRESSAVG: 1428400 722.805 -82.9121 86.5834 -82.9121 699.221 -50.6486 92.4908 -64.3431 -1340.93 GPRESSAVG: 1428400 712.589 -87.0904 96.4163 -84.5438 692.547 -54.4208 85.1159 -50.4685 -1341.24 ENERGY: 1428400 6422.0466 12293.0413 4940.4939 238.1668 -113438.7558 905.0134 3.0076 0.0000 35134.6910 -53502.2954 307.8283 -88636.9863 -53311.8557 307.8173 -12914.2591 -602.8776 454434.8238 27.0321 21.2991 SMD 1428500 -17.1831 -6.72709 -8.89006 0 0 -5.88529 PRESSURE: 1428500 -11182.5 -100.334 249.234 -100.334 -11731.4 -276.962 258.644 -292.636 -12879.1 GPRESSURE: 1428500 867.433 -147.956 386.255 -51.4047 760.128 -63.4885 253.241 -264.283 -1001.96 PRESSAVG: 1428500 843.487 6.89524 67.7149 6.89524 630.349 -24.9949 73.6904 -39.7238 -1424.92 GPRESSAVG: 1428500 836.928 4.18745 63.884 6.63994 628.596 -27.4375 85.7043 -40.1787 -1425.47 ENERGY: 1428500 6322.8176 12098.2053 4948.3431 240.8628 -113454.2390 1316.4134 2.6508 0.0000 35091.7495 -53433.1965 307.4521 -88524.9460 -53246.3847 308.2795 -11931.0269 208.5326 454496.9426 16.3040 13.3514 SMD 1428600 -16.7288 -6.70338 -9.47114 0 -0 195.632 PRESSURE: 1428600 -10967.3 -25.399 300.266 -25.399 -11225.6 76.2191 309.327 77.6254 -12963.3 GPRESSURE: 1428600 1102.92 -206.666 424.102 -219.533 974.032 116.907 448.802 165.29 -869.954 PRESSAVG: 1428600 660.591 -91.9881 71.2096 -91.9881 625.436 7.37552 80.4749 1.19376 -1305.44 GPRESSAVG: 1428600 668.888 -102.158 66.3029 -84.1072 620.575 9.64859 76.7203 -8.29206 -1310.8 ENERGY: 1428600 6385.4192 12249.4083 4968.2786 247.7649 -113793.4556 1573.5372 3.1853 0.0000 35004.7881 -53361.0739 306.6902 -88365.8620 -53178.2080 307.3906 -11718.7503 402.3343 453847.5028 -6.4703 -7.1133 SMD 1428700 -16.6951 -6.64385 -9.54009 0 -0 219.239 PRESSURE: 1428700 -11359.9 140.141 26.779 140.141 -11527 199.642 36.4072 199.689 -13515.1 GPRESSURE: 1428700 915.39 -77.6456 52.0828 -163.382 676.919 99.7602 269.644 115.493 -1173.1 PRESSAVG: 1428700 687.061 39.8867 160.193 39.8867 629.365 -59.0393 172.483 -61.1806 -1232.46 GPRESSAVG: 1428700 679.306 45.4974 158.479 35.107 635.249 -63.6329 171.872 -64.0028 -1222.57 ENERGY: 1428700 6437.7440 12222.2295 4901.9091 217.3453 -113754.8182 1377.6656 2.1571 0.0000 35227.0676 -53368.7001 308.6377 -88595.7676 -53185.5119 308.2024 -12134.0163 139.7366 455214.2728 27.9888 30.6602 SMD 1428800 -17.2848 -6.78656 -8.99938 0 -0 31.0502 PRESSURE: 1428800 -11519 60.5664 237.752 60.5664 -11609.8 332.668 239.839 323.137 -13552.2 GPRESSURE: 1428800 424.036 74.3991 203.471 104.514 724.117 18.9419 376.059 160.3 -1471.96 PRESSAVG: 1428800 640.554 -41.293 145.27 -41.293 618.769 95.3258 148.191 91.5668 -1210.91 GPRESSAVG: 1428800 648.814 -45.5702 146.695 -37.3406 617.944 92.7847 148.238 105.674 -1206.5 ENERGY: 1428800 6401.8246 12248.1310 4931.8108 241.8174 -113435.4112 1122.8389 0.7377 0.0000 35063.2594 -53424.9913 307.2025 -88488.2507 -53232.6646 308.6300 -12227.0361 -107.9359 455173.8225 16.1374 20.0853 SMD 1428900 -16.83 -6.82168 -8.94578 0 -0 12.0829 PRESSURE: 1428900 -12004.8 -270.532 319.584 -270.532 -11941.8 149.55 326.941 142.513 -13264.9 GPRESSURE: 1428900 350.849 -121.474 296.802 -118.106 717.069 -131.018 109.316 -175.877 -1239.81 PRESSAVG: 1428900 552.398 -29.6281 160.941 -29.6281 665.043 102.631 166.638 91.9244 -1198.45 GPRESSAVG: 1428900 554.883 -23.3047 165.629 -31.0925 666.927 109.762 169.356 82.0055 -1205.89 ENERGY: 1428900 6424.0618 12257.5279 4979.2871 255.2436 -113667.7317 1260.7850 0.5078 0.0000 35121.7580 -53368.5606 307.7150 -88490.3186 -53189.1872 307.8104 -12403.8422 -57.2957 453475.5196 6.3305 5.3074 SMD 1429000 -16.7926 -7.11248 -9.45918 0 -0 190.087 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1429000 -11634.6 144.562 192.014 144.562 -11834.7 329.24 199.571 321.095 -13128.1 GPRESSURE: 1429000 726.127 -44.5511 -82.2265 43.028 855.027 232.749 139.584 -5.63905 -993.078 PRESSAVG: 1429000 735.529 17.4399 119.44 17.4399 646.29 20.9423 126.416 14.1343 -1263.19 GPRESSAVG: 1429000 734.344 9.14272 116.128 17.409 656.123 24.0032 111.369 11.6726 -1267.48 TIMING: 1429000 CPU: 3893.74, 0.0228813/step Wall: 3893.74, 0.0228813/step, 37.055 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1429000 6368.5843 12251.1597 4924.5620 237.2199 -113524.3119 1367.4610 1.4344 0.0000 35011.5884 -53362.3020 306.7498 -88373.8905 -53178.8497 309.2615 -12199.1404 196.0257 453878.2340 39.5446 40.9968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1429000 WRITING COORDINATES TO DCD FILE AT STEP 1429000 WRITING COORDINATES TO RESTART FILE AT STEP 1429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1429000 FINISHED WRITING RESTART VELOCITIES SMD 1429100 -17.6302 -6.54457 -9.26474 0 -0 122.194 PRESSURE: 1429100 -11537.1 -303.612 143.563 -303.612 -11467.7 -238.344 154.135 -249.565 -13147.6 GPRESSURE: 1429100 905.66 -75.6076 134.61 -245.919 872.525 -160.004 109.676 -193.48 -999.684 PRESSAVG: 1429100 583.829 -34.4746 4.4865 -34.4746 666.103 105.764 11.9706 96.6568 -1327.6 GPRESSAVG: 1429100 578.838 -34.7523 6.2659 -42.3326 651.661 105.552 14.0484 98.2634 -1331.09 ENERGY: 1429100 6413.1721 12194.0036 4940.8924 239.8229 -113612.3914 1255.4119 1.8116 0.0000 35187.2233 -53380.0536 308.2886 -88567.2769 -53190.9059 307.6373 -12050.8030 259.5004 453530.7438 -25.8880 -33.5318 SMD 1429200 -17.2777 -7.1171 -9.57559 0 -0 229.832 PRESSURE: 1429200 -12372.5 221.752 -191.118 221.752 -11902.1 115.729 -175.009 109.167 -13843.6 GPRESSURE: 1429200 128.201 103.698 -160.236 174.419 658.426 174.429 81.415 -33.0082 -1611.24 PRESSAVG: 1429200 694.824 71.5992 -2.37268 71.5992 689.853 19.53 7.93587 10.1167 -1326.2 GPRESSAVG: 1429200 697.436 63.3008 3.43882 91.8977 681.764 9.56375 10.9466 20.8739 -1318.52 ENERGY: 1429200 6419.0057 12110.4332 4972.5324 257.1912 -113429.1456 1061.0724 1.8598 0.0000 35272.9392 -53334.1117 309.0396 -88607.0509 -53142.4074 308.4950 -12706.0624 -274.8693 453756.3907 19.4934 20.2253 SMD 1429300 -17.0896 -6.89806 -9.01601 0 -0 35.0891 PRESSURE: 1429300 -12109.7 247.939 172.935 247.939 -12012.2 72.8692 191.189 59.7433 -13684.6 GPRESSURE: 1429300 130.319 267.987 177.435 159.58 54.9181 165.217 299.297 72.0087 -1722.02 PRESSAVG: 1429300 738.629 40.9077 127.273 40.9077 695.52 -47.0603 140.036 -56.5143 -1367.83 GPRESSAVG: 1429300 734.535 50.2943 118.291 22.4802 703.447 -42.7933 139.647 -57.6249 -1373.22 ENERGY: 1429300 6396.4229 12279.6660 5041.9469 252.7215 -113553.6694 994.7633 2.3341 0.0000 35155.2945 -53430.5202 308.0088 -88585.8147 -53241.5618 308.7934 -12602.1682 -512.2623 454507.5263 22.1071 21.5886 SMD 1429400 -17.1486 -7.27706 -8.46238 0 0 -157.585 PRESSURE: 1429400 -11625.9 -219.92 8.61591 -219.92 -11018 97.1438 28.136 67.7813 -12335.3 GPRESSURE: 1429400 767.017 70.5234 54.7275 -70.1053 836.421 41.1036 -46.1114 93.3276 -445.233 PRESSAVG: 1429400 583.232 24.8781 47.83 24.8781 559.069 -4.32844 64.724 -25.5411 -1256.42 GPRESSAVG: 1429400 588.572 30.7983 53.8871 28.1131 558.246 1.94193 59.6861 -36.0361 -1253.03 ENERGY: 1429400 6376.6079 12209.1674 5018.5919 257.3429 -113711.1659 1288.5511 4.0877 0.0000 35143.6799 -53413.1371 307.9071 -88556.8170 -53226.8358 308.5458 -11659.7511 386.0684 452790.9012 -38.0381 -35.4048 SMD 1429500 -16.7517 -7.40694 -8.50239 0 0 -144.034 PRESSURE: 1429500 -11486.6 -83.2926 38.0215 -83.2926 -10626.8 -273.08 60.3316 -298.559 -12763.3 GPRESSURE: 1429500 839.82 47.6917 121.484 26.8748 1280.55 -105.033 221.42 -110.117 -855.65 PRESSAVG: 1429500 595.133 10.2554 -72.6288 10.2554 687.504 31.1773 -50.4284 2.10767 -1320.06 GPRESSAVG: 1429500 601.451 13.9296 -72.302 5.75852 698.334 29.5904 -41.9854 -1.21272 -1318.91 ENERGY: 1429500 6324.5336 12099.7497 4909.1029 249.7581 -113528.8705 1373.4713 5.9138 0.0000 35117.1449 -53449.1962 307.6746 -88566.3411 -53264.8818 308.1533 -11625.5659 421.5742 453856.3643 -12.4760 -6.3754 SMD 1429600 -16.5884 -7.53402 -8.47544 0 0 -153.742 PRESSURE: 1429600 -11347.5 213.516 -26.3001 213.516 -11576.5 -162.126 -11.8533 -186.706 -13790.6 GPRESSURE: 1429600 987.192 265.996 -268.204 77.7756 771.026 -77.6258 -188.166 -89.1634 -1281.06 PRESSAVG: 1429600 560.926 98.9183 58.0728 98.9183 733.394 24.672 76.8052 -3.02758 -1287.61 GPRESSAVG: 1429600 561.119 103.138 58.3695 97.9196 725.879 21.1603 70.8607 6.62496 -1284.64 ENERGY: 1429600 6389.0894 12232.7722 4970.7961 231.6557 -113649.6022 1276.5909 3.7664 0.0000 35163.6122 -53381.3192 308.0817 -88544.9314 -53200.7971 308.0499 -12238.1980 159.0526 454342.5381 2.2354 0.7865 SMD 1429700 -16.9137 -7.24547 -8.43954 0 0 -166.561 PRESSURE: 1429700 -11993 137.902 -13.6674 137.902 -12001.9 91.0512 -1.95387 70.5271 -13509.5 GPRESSURE: 1429700 411.936 33.0387 -283.909 -62.1115 628.508 96.0217 -178.988 17.8275 -1235.64 PRESSAVG: 1429700 618.641 188.063 -133.411 188.063 681.539 22.2177 -119.007 0.0419576 -1370.49 GPRESSAVG: 1429700 611.69 174.934 -139.313 198.351 681.364 24.8314 -118.57 -8.90372 -1372.32 ENERGY: 1429700 6461.4897 12196.3907 4984.4015 239.4851 -113589.3795 1221.2534 2.2949 0.0000 35190.0755 -53293.9886 308.3136 -88484.0642 -53115.9414 308.6596 -12501.4887 -65.0657 454561.0465 -23.4381 -26.4231 SMD 1429800 -17.2704 -6.88914 -9.52723 0 -0 210.947 PRESSURE: 1429800 -12321.4 -18.6214 -265.157 -18.6214 -11347.8 30.5664 -260.366 10.0817 -14178.1 GPRESSURE: 1429800 -29.5569 -117.088 -68.5866 101.944 596.604 -58.635 -142.693 112.372 -1872.49 PRESSAVG: 1429800 476.583 71.5021 -80.8559 71.5021 887.083 -18.505 -75.0387 -36.2241 -1280.43 GPRESSAVG: 1429800 474.825 65.7446 -71.3937 75.4926 876.317 -14.0092 -65.0695 -37.917 -1285.51 ENERGY: 1429800 6477.0000 12296.5227 5000.5623 244.6052 -113300.3830 836.2936 1.9840 0.0000 35139.2494 -53304.1659 307.8682 -88443.4153 -53115.1054 308.8952 -12615.7413 -435.1479 455309.5558 27.7454 21.8784 SMD 1429900 -17.9199 -6.58942 -10.0289 0 -0 384.894 PRESSURE: 1429900 -12158.8 -203.479 -251.649 -203.479 -11498.1 -466.164 -259.932 -489.615 -13961 GPRESSURE: 1429900 308.874 -57.9283 -122.567 -114.447 581.106 -316.674 -103.951 -78.9392 -1797.82 PRESSAVG: 1429900 550.513 -47.9342 -115.266 -47.9342 843.655 36.8618 -119.999 12.0107 -1441.72 GPRESSAVG: 1429900 541.761 -36.7302 -106.4 -50.2899 851.292 35.0844 -128.689 25.2105 -1434.94 ENERGY: 1429900 6429.1677 12159.0222 5005.7845 252.6238 -113625.8170 1233.0947 4.2378 0.0000 35298.0158 -53243.8705 309.2593 -88541.8863 -53066.8420 308.5696 -12539.2891 -302.6145 454833.6735 -15.8506 -13.9608 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1430000 -17.9794 -6.88433 -9.37303 0 -0 156.685 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1430000 -11309.1 -319.029 202.192 -319.029 -10795.5 -128.238 204.238 -154.169 -12962.7 GPRESSURE: 1430000 1124.11 -151.127 140.268 -269.025 1383.99 -226.04 284.863 -65.6536 -845.344 PRESSAVG: 1430000 501.231 -72.9416 0.700891 -72.9416 703.602 -20.268 -4.24703 -43.7959 -1302.6 GPRESSAVG: 1430000 509.073 -78.3101 -9.41691 -78.9553 715.456 -20.0145 3.24009 -47.8397 -1311.21 TIMING: 1430000 CPU: 3916.59, 0.0228468/step Wall: 3916.59, 0.0228468/step, 36.9927 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430000 6444.8195 12199.7680 4978.9459 252.5087 -113457.8904 1356.4254 3.1056 0.0000 34912.0490 -53310.2683 305.8777 -88222.3173 -53127.0332 308.5318 -11689.1220 554.2509 454180.0313 -32.5892 -28.8939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1430000 WRITING COORDINATES TO DCD FILE AT STEP 1430000 WRITING COORDINATES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART VELOCITIES SMD 1430100 -17.1864 -6.69625 -9.54631 0 -0 216.534 PRESSURE: 1430100 -12336.7 170.051 255.177 170.051 -11792.5 339.198 260.81 311.646 -13904.1 GPRESSURE: 1430100 -258.793 24.8809 305.306 15.2903 213.113 193.059 365.892 -12.6876 -1668.77 PRESSAVG: 1430100 493.713 38.6136 22.2128 38.6136 684.26 66.5398 29.1491 39.985 -1207.61 GPRESSAVG: 1430100 496.477 48.8789 15.5698 33.0012 672.652 55.0783 23.4218 32.498 -1203.51 ENERGY: 1430100 6357.8158 12208.4778 4979.8958 233.2142 -113214.8260 868.2094 3.0708 0.0000 35282.0018 -53282.1404 309.1190 -88564.1422 -53090.2110 307.7494 -12677.7650 -571.4845 456033.5760 -9.8772 -11.4588 SMD 1430200 -16.9189 -6.90382 -9.59481 0 -0 233.036 PRESSURE: 1430200 -11813.4 -219.649 -120.934 -219.649 -11198.9 64.557 -114.699 42.6108 -13085.9 GPRESSURE: 1430200 560.105 -57.4684 -72.1137 -139.937 1032.16 179.189 -216.301 328.977 -776.897 PRESSAVG: 1430200 545.281 -61.2655 49.3261 -61.2655 712.54 88.7737 56.9635 66.4501 -1260.79 GPRESSAVG: 1430200 540.398 -72.1434 47.3384 -51.5256 716.451 90.1739 65.7235 73.3715 -1258.19 ENERGY: 1430200 6314.5375 12203.9826 4994.6842 234.8320 -113508.9892 1358.0876 1.8012 0.0000 35166.5787 -53234.4854 308.1077 -88401.0641 -53049.9695 308.3765 -12032.7397 271.7902 454327.5732 -0.9905 -0.4466 SMD 1430300 -16.8431 -7.11605 -8.95185 0 -0 9.32743 PRESSURE: 1430300 -11600.8 194.567 75.5532 194.567 -11204.7 59.8135 85.7296 37.3943 -13410.3 GPRESSURE: 1430300 1068.26 163.127 -37.5285 49.7281 980.999 110.101 -146.018 -13.3464 -1102.98 PRESSAVG: 1430300 520.403 171.401 45.9086 171.401 719.366 7.95044 53.6516 -12.8563 -1213.38 GPRESSAVG: 1430300 523.384 174.45 61.7248 162.931 723.634 7.29573 45.4595 -17.4264 -1217.72 ENERGY: 1430300 6328.6968 12184.2604 4985.2453 254.5781 -113390.0310 1265.8328 1.5216 0.0000 35141.6782 -53228.2178 307.8895 -88369.8960 -53040.0903 308.3094 -12071.9191 315.4277 454787.8799 8.7974 9.7666 SMD 1430400 -16.3663 -7.41405 -8.87242 0 0 -18.6141 PRESSURE: 1430400 -12251 235.156 287.859 235.156 -11697 91.3724 293.269 62.7126 -13440.7 GPRESSURE: 1430400 589.494 59.6643 310.236 78.7501 689.569 156.336 129.582 8.88185 -1396.22 PRESSAVG: 1430400 618.421 82.5375 -69.3568 82.5375 723.345 24.209 -64.8059 -1.2649 -1351.04 GPRESSAVG: 1430400 622.041 74.2532 -85.4221 78.2167 710.631 34.2172 -61.6849 5.34877 -1352.05 ENERGY: 1430400 6461.7379 12160.5533 4981.0117 252.0810 -113755.6102 1430.8002 3.4452 0.0000 35269.1073 -53196.8736 309.0060 -88465.9808 -53014.6457 308.9949 -12462.8848 -39.0539 453541.6900 -3.0903 -6.4577 SMD 1430500 -16.8058 -6.93885 -8.42807 0 0 -173.325 PRESSURE: 1430500 -12022.4 102.915 -365.53 102.915 -11683.2 63.634 -362.395 37.2217 -13640.6 GPRESSURE: 1430500 625.03 36.3347 -329.824 156.603 599.557 -18.2483 -99.492 -102.019 -1379.97 PRESSAVG: 1430500 521.145 106.638 -26.9649 106.638 772.714 17.4487 -23.3865 -12.2522 -1278.33 GPRESSAVG: 1430500 514.519 95.2937 -19.9407 116.543 771.682 22.3111 -30.2766 -33.0872 -1279.09 ENERGY: 1430500 6383.0711 12271.8791 5023.1652 245.4942 -113440.8694 1187.5418 3.0030 0.0000 35116.7110 -53210.0041 307.6708 -88326.7151 -53022.7703 309.8165 -12448.6991 -51.7950 454211.2737 5.1777 2.3699 SMD 1430600 -17.4493 -6.461 -8.80617 0 0 -42.3242 PRESSURE: 1430600 -11161.6 454.37 -142.995 454.37 -11441.5 -179.493 -140.525 -210.088 -13088.2 GPRESSURE: 1430600 965.95 185.465 -193.051 242.73 852.688 -251.771 -2.87678 -122.142 -946.175 PRESSAVG: 1430600 578.969 86.4321 26.0638 86.4321 751.366 -15.5061 30.2496 -43.9328 -1317.05 GPRESSAVG: 1430600 578.992 109.24 30.0795 82.1562 755.41 -23.6382 37.0214 -22.009 -1313.16 ENERGY: 1430600 6436.5622 12376.5714 5002.8321 261.3005 -113872.3091 1510.8767 4.3590 0.0000 35103.5103 -53176.2968 307.5551 -88279.8071 -53002.2802 308.6082 -11897.0843 290.8211 453401.9677 4.4269 7.0803 SMD 1430700 -17.0603 -6.14013 -9.03637 0 -0 37.2987 PRESSURE: 1430700 -11741.5 242.402 172.904 242.402 -11246.3 -407.744 174.823 -449.016 -13414.5 GPRESSURE: 1430700 324.704 70.3211 244.128 129.223 832.176 -90.23 53.0111 -347.904 -1455.46 PRESSAVG: 1430700 580.456 62.6743 2.62057 62.6743 763.908 -21.1332 5.26566 -54.981 -1339.6 GPRESSAVG: 1430700 577.25 63.8308 -5.11514 60.5096 768.684 -8.49099 7.61481 -63.603 -1339.77 ENERGY: 1430700 6413.9213 12191.5718 5028.4946 253.6252 -113418.2632 1048.8894 5.6213 0.0000 35242.7153 -53233.4244 308.7748 -88476.1397 -53051.5316 308.5896 -12134.0622 -99.5268 454884.9322 1.5892 2.0539 SMD 1430800 -16.5744 -6.40368 -8.79412 0 0 -47.2025 PRESSURE: 1430800 -12163.7 56.2558 -93.6658 56.2558 -11444.3 -298.548 -83.376 -340.991 -13528.9 GPRESSURE: 1430800 226.222 131.2 -2.65772 98.9794 692.288 -137.085 114.965 -112.35 -1382.24 PRESSAVG: 1430800 559.037 -19.4388 -0.921831 -19.4388 834.04 59.2769 2.73076 16.2464 -1389.29 GPRESSAVG: 1430800 558.8 -25.7847 0.258785 -9.94863 842.481 49.937 -5.95998 21.0619 -1390.1 ENERGY: 1430800 6389.2530 12227.6315 5015.0865 243.6030 -113264.7441 1066.2701 5.0317 0.0000 35057.3201 -53260.5482 307.1504 -88317.8683 -53070.9753 308.2076 -12378.9647 -154.5752 454398.0395 1.2614 3.7280 SMD 1430900 -16.9127 -7.01518 -8.93531 0 -0 1.4981 PRESSURE: 1430900 -11598.3 -163.624 -55.6694 -163.624 -11532.7 -59.4198 -45.5019 -84.7429 -13445.5 GPRESSURE: 1430900 713.695 55.5684 -255.887 -286.136 508.461 230.25 -195.235 130.357 -1249.38 PRESSAVG: 1430900 617.116 -34.513 -58.3848 -34.513 742.867 67.0699 -48.5485 32.5699 -1318.71 GPRESSAVG: 1430900 627.491 -30.8836 -67.7662 -41.1769 732.346 63.2802 -37.3797 36.0864 -1318.07 ENERGY: 1430900 6395.4110 12313.4623 5001.2894 260.3517 -113559.4531 1263.9588 4.4653 0.0000 35126.7401 -53193.7745 307.7587 -88320.5147 -53004.1319 309.0784 -12192.1928 -9.0731 454452.2722 13.7573 13.9212 SMD 1431000 -16.5089 -6.92982 -8.67894 0 0 -87.9125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1431000 -12066.6 -166.436 131.865 -166.436 -10799.8 -269.397 144.489 -298.872 -13552.8 GPRESSURE: 1431000 499.807 68.5919 139.445 -315.21 1123.13 -213.623 159.047 -330.014 -1290.63 PRESSAVG: 1431000 607.908 5.80188 34.9311 5.80188 633.285 -69.6208 44.1346 -93.63 -1239.9 GPRESSAVG: 1431000 608.767 9.40379 41.5226 4.26248 634.385 -68.9097 42.2076 -110.002 -1240.71 TIMING: 1431000 CPU: 3939.42, 0.0228268/step Wall: 3939.42, 0.0228268/step, 36.954 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1431000 6494.6597 12214.8653 5018.2109 277.8955 -113606.3965 1467.2447 3.2892 0.0000 35023.1694 -53107.0618 306.8512 -88130.2312 -52929.7579 308.9902 -12139.7216 110.7693 453577.4465 0.4324 0.8130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1431000 WRITING COORDINATES TO DCD FILE AT STEP 1431000 WRITING COORDINATES TO RESTART FILE AT STEP 1431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1431000 FINISHED WRITING RESTART VELOCITIES SMD 1431100 -16.7502 -7.43542 -9.1025 0 -0 58.8842 PRESSURE: 1431100 -12092.8 -53.1122 363.34 -53.1122 -11208.8 -95.8639 382.171 -130.782 -13600.5 GPRESSURE: 1431100 506.827 6.42922 46.9111 -76.3404 771.056 78.3638 227.508 37.2905 -1315.26 PRESSAVG: 1431100 596.964 -39.8463 32.5953 -39.8463 865.55 -55.3219 47.5988 -92.4391 -1447.49 GPRESSAVG: 1431100 595.255 -47.6097 34.9965 -37.7332 860.624 -46.0487 39.737 -88.6257 -1446.26 ENERGY: 1431100 6432.2604 12398.7395 4986.0555 247.0163 -113641.3049 1307.1756 3.8621 0.0000 35179.7402 -53086.4552 308.2230 -88266.1954 -52901.3484 309.7989 -12300.6894 -12.4584 453744.5200 5.0063 3.2062 SMD 1431200 -16.2882 -6.98285 -9.05859 0 -0 43.2812 PRESSURE: 1431200 -12355.9 -96.3928 160.441 -96.3928 -11676.3 25.988 178.159 0.174854 -14177.6 GPRESSURE: 1431200 172.224 -137.326 129.042 14.5676 471.019 -84.4366 3.63876 -251.941 -1843.25 PRESSAVG: 1431200 628.675 4.24514 33.6308 4.24514 789.896 152 51.5749 122.665 -1418.39 GPRESSAVG: 1431200 623.677 13.7454 37.4047 0.209815 795.006 145.535 47.09 128.774 -1412.45 ENERGY: 1431200 6463.9835 12212.1100 4983.8586 265.6113 -113350.2401 1131.6558 3.0778 0.0000 35244.6511 -53045.2920 308.7917 -88289.9431 -52863.1436 309.0575 -12736.5933 -400.0010 454516.1299 0.0603 2.0790 LDB: ============= START OF LOAD BALANCING ============== 3951.61 LDB: ============== END OF LOAD BALANCING =============== 3951.61 SMD 1431300 -16.8125 -7.42503 -9.16639 0 -0 80.3839 PRESSURE: 1431300 -11809.1 -237.198 162.384 -237.198 -11583.3 -86.5604 173.138 -110.035 -13790.7 GPRESSURE: 1431300 571.983 -139.823 -5.88615 -116.435 527.505 -143.414 24.1738 -82.4856 -1617.89 PRESSAVG: 1431300 654.551 -95.8117 -59.4683 -95.8117 647.436 135.654 -42.0933 108.765 -1285.83 GPRESSAVG: 1431300 645.981 -104.401 -65.2257 -95.8801 653.322 128.55 -30.644 106.532 -1298.01 ENERGY: 1431300 6432.7963 12256.5707 4983.3588 235.5425 -113310.8145 1089.2430 3.2243 0.0000 35243.2483 -53066.8306 308.7794 -88310.0789 -52881.7590 309.5403 -12394.3714 -172.7994 455261.7783 5.3867 0.4313 LDB: ============= START OF LOAD BALANCING ============== 3953.89 LDB: TIME 3953.89 LOAD: AVG 1.5008 MAX 1.54635 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21879 LDB: TIME 3953.89 LOAD: AVG 1.5008 MAX 1.54635 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21879 LDB: ============== END OF LOAD BALANCING =============== 3953.89 SMD 1431400 -16.3614 -7.1919 -9.1531 0 -0 75.4192 PRESSURE: 1431400 -12376.2 -104.882 -85.4418 -104.882 -11958.8 -180.176 -83.8286 -207.042 -13994.8 GPRESSURE: 1431400 216.44 35.4055 -51.3046 116.197 343.462 -230.484 -217.774 -225.132 -1608.03 PRESSAVG: 1431400 742.362 -53.2405 -30.6428 -53.2405 685.661 69.4647 -24.1545 43.6679 -1389.61 GPRESSAVG: 1431400 747.223 -52.5569 -22.071 -49.1975 683.448 65.4821 -35.2184 51.129 -1392.57 ENERGY: 1431400 6439.8434 12245.6119 5090.6797 242.3727 -113557.0869 1259.9321 3.4289 0.0000 35177.4245 -53097.7938 308.2027 -88275.2183 -52923.0718 309.8025 -12776.5689 -349.3753 454231.5348 12.8054 12.7011 SMD 1431500 -16.9013 -7.27659 -9.32081 0 -0 133.333 PRESSURE: 1431500 -11347.4 -545.355 -327.372 -545.355 -10853.7 215.42 -321.502 187.298 -13282.6 GPRESSURE: 1431500 781.543 -433.215 -279.846 -223.717 1242.99 136.612 -106.285 98.5102 -1058.95 PRESSAVG: 1431500 643.866 -130.632 7.51138 -130.632 740.408 -4.65117 13.1445 -30.2882 -1343.6 GPRESSAVG: 1431500 641.692 -127.684 4.87511 -128.593 735.801 4.56508 21.3207 -39.9449 -1342.31 ENERGY: 1431500 6432.1976 12160.4269 5029.0560 254.9153 -113309.5728 1197.3741 2.4760 0.0000 35146.1652 -53086.9619 307.9288 -88233.1271 -52900.9335 308.8715 -11827.8966 321.8619 454509.4485 13.5574 11.7266 SMD 1431600 -16.9204 -7.64986 -8.727 0 0 -73.3005 PRESSURE: 1431600 -11545.4 -108.423 211.627 -108.423 -11727 -136.069 219.9 -162.628 -13748.4 GPRESSURE: 1431600 442.159 -199.24 225.64 -61.1598 270.535 42.0322 77.7831 -98.0712 -1492.06 PRESSAVG: 1431600 523.368 -4.81778 -18.006 -4.81778 727.31 122.654 -11.7317 97.1256 -1342.38 GPRESSAVG: 1431600 527.553 -6.70003 -29.3417 -3.08228 718.726 122.434 -10.8367 98.9154 -1331.22 ENERGY: 1431600 6431.2888 12329.9348 4993.1412 257.0453 -113311.1828 1120.1563 2.1343 0.0000 35168.4156 -53009.0666 308.1238 -88177.4821 -52826.2046 309.3067 -12340.2433 -259.7894 454166.2663 -30.5659 -28.3122 SMD 1431700 -16.7711 -7.53136 -8.71115 0 0 -79.1539 PRESSURE: 1431700 -11419.8 59.2277 365.546 59.2277 -11558.5 289.526 373.363 267.762 -12888.4 GPRESSURE: 1431700 687.041 -34.5362 376.342 56.9476 631.836 310.684 353.171 135.021 -925.292 PRESSAVG: 1431700 529.982 67.012 59.6607 67.012 674.878 63.3826 68.7926 39.5815 -1218.36 GPRESSAVG: 1431700 528.876 59.4399 65.342 64.8758 689.39 64.8092 63.2573 33.8338 -1222.09 ENERGY: 1431700 6343.7691 12303.0730 5032.4534 275.9903 -113364.3975 1134.0993 2.0560 0.0000 35331.0446 -52941.9119 309.5486 -88272.9565 -52752.9338 309.4165 -11955.5927 131.1949 454776.3265 -4.4996 -1.2746 SMD 1431800 -16.5751 -8.02182 -8.38621 0 0 -192.384 PRESSURE: 1431800 -11480.9 -382.876 12.6758 -382.876 -11487.6 334.531 24.4408 313.024 -13016.1 GPRESSURE: 1431800 584.074 -163.824 7.13132 -63.1402 707.641 143.6 34.1795 332.402 -1027.04 PRESSAVG: 1431800 652.457 1.50568 70.0311 1.50568 667.602 43.9002 81.2832 23.3165 -1310.35 GPRESSAVG: 1431800 656.281 4.90528 75.1093 3.64072 666.617 39.8101 88.2054 27.5636 -1315.01 ENERGY: 1431800 6358.3290 12388.2535 5047.1246 270.5558 -113288.3892 1118.2043 2.7454 0.0000 35189.7909 -52913.3857 308.3111 -88103.1766 -52724.5900 309.5167 -11994.8510 88.2231 455119.1673 3.2363 2.6307 SMD 1431900 -15.9464 -8.18673 -8.38551 0 0 -192.976 PRESSURE: 1431900 -11044.2 -200.526 -102.998 -200.526 -11345 117.906 -86.6673 102.4 -12883.2 GPRESSURE: 1431900 980.011 -126.046 152.045 -84.6151 1110.49 -115.189 129.595 89.4463 -560.558 PRESSAVG: 1431900 715.329 -100.824 67.3567 -100.824 536.44 25.6981 82.321 4.27785 -1380.83 GPRESSAVG: 1431900 708.079 -103.428 64.7542 -99.8158 541.046 26.2386 78.3279 10.8926 -1371.82 ENERGY: 1431900 6382.4856 12329.4250 5009.1791 251.5874 -113889.6277 1601.1879 2.0202 0.0000 35469.5833 -52844.1594 310.7624 -88313.7427 -52657.5875 309.3336 -11757.4709 509.9823 454073.6020 -43.0188 -40.8970 SMD 1432000 -15.4766 -8.09291 -8.01027 0 0 -323.678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1432000 -11175 176.98 497.973 176.98 -12050.1 -265.633 527.065 -291.535 -13193.2 GPRESSURE: 1432000 886.892 220.466 327.017 258.267 562.121 -44.0943 276.871 -281.148 -1222.33 PRESSAVG: 1432000 711.156 -26.6049 146.033 -26.6049 576.456 -72.2678 171.871 -91.8554 -1266.52 GPRESSAVG: 1432000 721.632 -23.2951 148.617 -23.6652 567.332 -68.6205 169.796 -94.4818 -1278.59 TIMING: 1432000 CPU: 3962.29, 0.0228754/step Wall: 3962.29, 0.0228754/step, 37.0264 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1432000 6495.3182 12360.8296 5033.8633 270.1840 -113487.1612 1264.7703 3.8722 0.0000 35177.9881 -52880.3354 308.2077 -88058.3235 -52697.0491 309.7395 -12139.4178 75.5602 455326.6360 7.0293 3.4565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1432000 WRITING COORDINATES TO DCD FILE AT STEP 1432000 WRITING COORDINATES TO RESTART FILE AT STEP 1432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1432000 FINISHED WRITING RESTART VELOCITIES SMD 1432100 -15.0541 -8.28727 -8.00716 0 0 -325.106 PRESSURE: 1432100 -12366 -202.513 567.074 -202.513 -12248.7 -563.684 591.583 -584.515 -14197.9 GPRESSURE: 1432100 -89.8599 -173.719 453.917 146.173 7.66287 -271.365 366.454 -248.678 -2013.75 PRESSAVG: 1432100 615.276 7.38644 82.3681 7.38644 720.079 -85.9813 108.314 -107.627 -1399.72 GPRESSAVG: 1432100 606.014 13.2463 73.1799 11.1102 716.178 -81.7566 106.695 -113.921 -1391.61 ENERGY: 1432100 6406.0864 12349.4606 5061.8616 262.2845 -113261.4093 1051.1397 4.0275 0.0000 35168.6300 -52957.9191 308.1257 -88126.5491 -52767.9092 309.2568 -12937.5123 -698.6499 455390.6485 -21.4534 -23.1406 SMD 1432200 -15.4337 -8.90536 -8.33039 0 0 -213.164 PRESSURE: 1432200 -11719.2 -131.703 -192.702 -131.703 -11724.6 -160.561 -161.208 -183.309 -13727.6 GPRESSURE: 1432200 663.019 94.6373 -221.94 -27.9947 353.106 -1.1782 -221.422 -12.2444 -1768.8 PRESSAVG: 1432200 644.207 59.8371 40.695 59.8371 681.284 -115.322 70.3269 -138.905 -1273.49 GPRESSAVG: 1432200 645.838 57.0842 45.847 51.9502 678.384 -112.365 82.2288 -131.568 -1274.72 ENERGY: 1432200 6411.5336 12212.2639 5032.7164 251.7184 -113182.3325 977.3525 5.4358 0.0000 35285.7959 -53005.5161 309.1522 -88291.3120 -52818.6773 309.6247 -12390.4739 -250.8902 454873.8949 17.3347 16.4995 SMD 1432300 -15.7726 -9.02185 -8.45121 0 0 -171.541 PRESSURE: 1432300 -11410.2 -74.2065 12.0065 -74.2065 -10927.1 -139.906 40.5902 -167.849 -12714.3 GPRESSURE: 1432300 790.834 354.019 79.7557 211.874 1043.52 -136.449 276.785 86.5223 -789.303 PRESSAVG: 1432300 715.338 16.2818 92.7389 16.2818 625.613 -19.975 123.772 -43.021 -1370.03 GPRESSAVG: 1432300 714.81 11.4411 101.183 24.5154 636.919 -27.1071 116.18 -48.01 -1368.32 ENERGY: 1432300 6388.4662 12252.1656 4990.1069 240.3544 -113387.5176 1142.1597 5.2159 0.0000 35354.2691 -53014.7797 309.7521 -88369.0488 -52834.6151 309.8155 -11683.8761 348.3500 454356.3134 -9.6920 -5.5292 SMD 1432400 -16.0962 -8.56064 -8.43551 0 0 -177.341 PRESSURE: 1432400 -10999 -70.9322 25.606 -70.9322 -11050.9 -523.383 47.8112 -540.94 -12595.5 GPRESSURE: 1432400 871.461 162.982 145.298 64.2783 962.082 -431.342 78.6781 -98.8737 -770.04 PRESSAVG: 1432400 617.906 -32.6326 116.608 -32.6326 544.608 -31.594 139.626 -53.1922 -1221.5 GPRESSAVG: 1432400 612.374 -30.0832 99.8542 -40.2309 553.057 -34.9422 144.739 -53.1154 -1224.43 ENERGY: 1432400 6367.4907 12321.8406 5003.4234 241.6539 -113353.8610 1220.3990 2.7375 0.0000 35183.5959 -53012.7200 308.2568 -88196.3160 -52821.8323 308.8207 -11548.4596 354.5011 453927.5828 -19.6630 -19.6650 SMD 1432500 -16.4849 -7.75096 -8.50137 0 0 -154.811 PRESSURE: 1432500 -12127 -146.371 443.284 -146.371 -12700.2 -336.923 462.572 -359.059 -13673.6 GPRESSURE: 1432500 -177.505 64.5575 176.229 60.805 -100.077 -31.1988 36.3696 18.4156 -1690.22 PRESSAVG: 1432500 513.772 72.2606 69.185 72.2606 525.663 -94.9037 89.0873 -117.46 -1089.25 GPRESSAVG: 1432500 529.031 69.4387 73.2196 71.9543 523.549 -80.59 69.9367 -114.441 -1083.17 ENERGY: 1432500 6495.0138 12221.1786 5046.9417 234.5527 -113063.6647 907.1772 2.1047 0.0000 35169.0704 -52987.6256 308.1295 -88156.6960 -52802.3457 308.5077 -12833.5998 -655.9341 455600.0873 -16.6062 -10.1979 SMD 1432600 -16.3301 -7.66983 -8.58683 0 0 -125.47 PRESSURE: 1432600 -12060.6 150.34 -41.3044 150.34 -12348.5 -94.1311 -23.8248 -109.006 -13542.4 GPRESSURE: 1432600 561.423 131.033 -202.396 -11.5139 79.6072 160.562 -95.0462 -3.1859 -1561.18 PRESSAVG: 1432600 670.07 123.179 142.234 123.179 533.146 -18.028 159.916 -34.0543 -1156.79 GPRESSAVG: 1432600 663.431 125.72 147.95 120.925 527.348 -33.3826 165.465 -25.5087 -1158.67 ENERGY: 1432600 6485.2724 12254.2932 4978.1788 234.9733 -113324.6903 1223.6562 2.1724 0.0000 35153.2870 -52992.8569 307.9912 -88146.1439 -52807.7518 309.6779 -12650.5048 -306.7155 455978.5696 15.4756 10.7019 SMD 1432700 -16.7296 -7.83999 -8.17529 0 0 -268.783 PRESSURE: 1432700 -11788.3 189.201 390.872 189.201 -11807.9 -356.677 412.26 -372.488 -13369.8 GPRESSURE: 1432700 704.975 32.5615 122.979 244.896 633.973 -269.677 42.3188 -202.642 -929.269 PRESSAVG: 1432700 678.56 -15.9654 65.5081 -15.9654 553.711 -122.658 84.3803 -135.69 -1291.81 GPRESSAVG: 1432700 679.782 -17.9872 64.5286 -13.9417 551.102 -116.98 92.8443 -156.841 -1298.52 ENERGY: 1432700 6426.3137 12253.4257 4985.4730 273.0761 -113467.2417 1191.3320 2.1438 0.0000 35391.9723 -52943.5052 310.0824 -88335.4775 -52754.2307 310.0731 -12322.0012 136.5597 455074.8506 -19.8472 -22.5456 SMD 1432800 -16.8071 -7.90933 -8.20282 0 0 -259.566 PRESSURE: 1432800 -11422.4 165.936 101.58 165.936 -11670.2 234.883 119.367 222.514 -13422 GPRESSURE: 1432800 961.768 7.36934 -10.6211 132.593 806.965 -12.3857 35.9511 10.3919 -1268.08 PRESSAVG: 1432800 593.106 127.685 4.4926 127.685 597.948 -16.1193 25.1707 -34.3714 -1306.32 GPRESSAVG: 1432800 588.07 142.173 2.5173 112.751 601.649 -21.6636 20.7837 -34.9057 -1308.48 ENERGY: 1432800 6444.5592 12329.0262 5027.3106 254.0215 -113519.2653 1351.3168 1.9368 0.0000 35244.7626 -52866.3316 308.7927 -88111.0942 -52677.5549 309.7328 -12171.5610 166.8857 454386.8062 -38.4212 -39.5855 SMD 1432900 -16.3404 -7.70858 -8.9314 0 0 -6.80988 PRESSURE: 1432900 -11793 431.915 102.381 431.915 -11662.7 285.807 116.927 277.175 -13642.9 GPRESSURE: 1432900 483.7 130.89 58.7253 235.243 531.017 51.7617 117.796 74.6456 -1384.68 PRESSAVG: 1432900 694.848 37.2472 19.0487 37.2472 551.165 7.76459 38.8941 -1.46197 -1139.19 GPRESSAVG: 1432900 695.933 22.9937 23.4932 47.0054 542.779 2.56046 33.9919 18.1471 -1138.16 ENERGY: 1432900 6418.6687 12343.4979 5029.8589 239.5880 -113245.7972 1106.5674 1.4510 0.0000 35196.3168 -52909.8485 308.3682 -88106.1653 -52723.4284 309.4892 -12366.1839 -123.3196 455613.7685 35.6062 33.5168 SMD 1433000 -16.6719 -6.88257 -9.42272 0 -0 163.527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1433000 -11819.4 404.038 -91.7469 404.038 -11949 464.319 -71.307 444.106 -13629.7 GPRESSURE: 1433000 300.331 85.244 -73.8363 185.297 386.684 222.797 -40.971 163.473 -1439.29 PRESSAVG: 1433000 725.815 113.185 66.9464 113.185 596.676 88.1268 84.1937 71.9437 -1245.38 GPRESSAVG: 1433000 725.684 108.772 60.0601 116.127 603.384 90.7967 85.0052 67.9499 -1240.64 TIMING: 1433000 CPU: 3985.16, 0.0228666/step Wall: 3985.16, 0.0228666/step, 37.0058 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1433000 6469.3882 12155.2254 5004.9024 251.8268 -113032.4538 911.4914 3.2888 0.0000 35379.5573 -52856.7734 309.9737 -88236.3307 -52663.8095 309.2605 -12466.0445 -250.7577 455810.0920 25.7041 29.4749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1433000 WRITING COORDINATES TO DCD FILE AT STEP 1433000 WRITING COORDINATES TO RESTART FILE AT STEP 1433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1433000 FINISHED WRITING RESTART VELOCITIES SMD 1433100 -16.9414 -6.91959 -9.15952 0 -0 71.7433 PRESSURE: 1433100 -11466.9 -13.7013 -9.92893 -13.7013 -11344.5 139.531 12.4008 120.581 -13402.7 GPRESSURE: 1433100 847.215 -81.2238 -50.437 -206.768 858.225 -82.0314 182.806 -170.43 -1238.2 PRESSAVG: 1433100 676.653 -16.0019 54.2449 -16.0019 616.013 126.647 76.5618 107.114 -1343.4 GPRESSAVG: 1433100 677.291 -13.0158 51.3873 -14.711 609.71 140.136 79.0669 88.4418 -1343.37 ENERGY: 1433100 6377.9388 12376.4685 5078.2440 237.3300 -113668.6497 1343.1130 2.9116 0.0000 35347.9605 -52904.6833 309.6968 -88252.6438 -52722.6363 310.3709 -12071.3956 155.7469 454314.5744 -16.9122 -18.7891 SMD 1433200 -17.0089 -6.99245 -8.71437 0 0 -83.2457 PRESSURE: 1433200 -11114.8 443.058 -170.194 443.058 -11445.7 -216.055 -157.382 -227.27 -12832.3 GPRESSURE: 1433200 791.21 164.985 -187.82 204.81 561.668 -265.538 -35.312 -241.4 -983.84 PRESSAVG: 1433200 697.66 71.3425 -16.0963 71.3425 562.011 0.44654 1.24757 -14.8146 -1240.11 GPRESSAVG: 1433200 701.513 71.0259 -10.2332 73.0755 563.418 -5.59375 -1.38399 3.3767 -1243.43 ENERGY: 1433200 6352.1016 12301.2144 5017.9430 264.8910 -113238.6589 1188.0358 1.3437 0.0000 35173.7392 -52939.3902 308.1704 -88113.1294 -52746.7694 310.8286 -11797.5929 123.0127 455611.0833 6.5192 7.1663 SMD 1433300 -16.7457 -6.96521 -9.07147 0 -0 40.4609 PRESSURE: 1433300 -11072.6 166.602 -258.168 166.602 -11416.3 22.4906 -249.235 22.0479 -12656.9 GPRESSURE: 1433300 1086.09 68.5916 -213.164 -26.6495 823.516 -1.77294 -272.143 -98.495 -789.882 PRESSAVG: 1433300 583.597 -1.91075 115.931 -1.91075 628.84 -11.2733 128.251 -17.4067 -1298.29 GPRESSAVG: 1433300 582.756 1.73895 120.357 -6.71872 638.833 -12.3457 136.751 -18.4244 -1304.09 ENERGY: 1433300 6372.5716 12208.7459 5084.3244 243.7546 -113451.5055 1311.0242 0.9856 0.0000 35262.4914 -52967.6078 308.9480 -88230.0992 -52782.1822 309.3128 -11715.2595 373.2407 455481.8157 -28.6190 -27.4991 SMD 1433400 -16.8862 -6.73961 -9.19864 0 -0 84.2903 PRESSURE: 1433400 -11457.9 191.214 15.0181 191.214 -12486.3 250.321 25.1465 242.216 -13460.5 GPRESSURE: 1433400 610.749 197.955 -13.7335 160.669 -173.426 170.583 -79.1789 239.629 -1520.5 PRESSAVG: 1433400 632.199 91.4026 45.2299 91.4026 639.409 148.327 51.9423 143.506 -1331.42 GPRESSAVG: 1433400 637.2 90.8055 38.9297 96.4058 631.472 145.001 50.6519 142.515 -1336.68 ENERGY: 1433400 6447.7836 12256.5795 5064.9713 219.4169 -113212.9999 1088.1300 1.0374 0.0000 35234.8391 -52900.2422 308.7057 -88135.0813 -52718.3058 309.6415 -12468.1933 -361.0581 455732.6408 -19.9366 -22.6678 SMD 1433500 -17.1977 -6.71555 -9.27637 0 -0 110.946 PRESSURE: 1433500 -11643 90.9363 109.577 90.9363 -11832.2 100.391 123.616 84.4322 -12896.9 GPRESSURE: 1433500 651.407 14.5549 11.0392 26.425 574.839 -27.2762 246.045 124.785 -1119.09 PRESSAVG: 1433500 729.474 123.88 57.0325 123.88 518.653 206.569 71.0203 197.758 -1228.71 GPRESSAVG: 1433500 724.627 128.607 56.2073 108.832 524.67 216.435 66.0379 201.274 -1215.66 ENERGY: 1433500 6468.8239 12186.4314 5066.6182 236.1881 -113390.9117 1262.5855 1.5257 0.0000 35223.2177 -52945.5211 308.6039 -88168.7388 -52762.2972 309.8564 -12124.0536 35.7198 455356.2393 6.4714 11.2129 SMD 1433600 -17.2343 -6.67333 -9.28486 0 -0 113.549 PRESSURE: 1433600 -11914.1 -90.1684 438.095 -90.1684 -12099.4 71.1457 453.029 50.2513 -13410.8 GPRESSURE: 1433600 402.121 66.8345 324.835 -6.79414 346.187 78.0901 389.551 -17.6593 -1297.32 PRESSAVG: 1433600 641.506 -57.9786 107.495 -57.9786 611.82 177.413 124.142 156.66 -1288.72 GPRESSAVG: 1433600 648.189 -56.1051 97.47 -42.9442 610.905 167.762 138.633 154.104 -1289.13 ENERGY: 1433600 6358.4626 12250.9354 5024.8619 255.6198 -113357.8919 1191.6517 2.1160 0.0000 35271.0962 -53003.1483 309.0234 -88274.2445 -52815.1037 309.3490 -12474.7839 -183.0029 455836.0291 -11.7974 -10.0123 SMD 1433700 -16.9803 -6.82246 -9.17665 0 -0 75.6111 PRESSURE: 1433700 -11741.1 -20.9509 -18.3466 -20.9509 -11681.2 35.6348 -5.99694 9.02848 -13739.1 GPRESSURE: 1433700 645.789 -199.515 83.2324 -52.129 848.416 48.8883 76.1504 53.762 -1572.41 PRESSAVG: 1433700 680.737 -35.3774 187.041 -35.3774 623.035 67.149 196.931 45.1524 -1229.54 GPRESSAVG: 1433700 674.149 -36.578 197.066 -38.0012 618.177 77.7433 179.159 30.9455 -1225.07 ENERGY: 1433700 6440.3576 12249.5192 5057.9497 247.8702 -113314.9400 1033.8215 2.5020 0.0000 35172.2892 -53110.6306 308.1577 -88282.9198 -52927.8800 309.6546 -12387.1422 -26.0701 455625.8143 24.7448 22.4174 SMD 1433800 -17.0291 -7.03546 -9.03135 0 -0 24.7882 PRESSURE: 1433800 -12267.5 -657.411 147.394 -657.411 -11617.7 212.124 158.555 185.523 -13691.5 GPRESSURE: 1433800 275.79 -346.713 316.46 -365.733 629.994 64.2225 447.577 192.358 -1626 PRESSAVG: 1433800 726.39 -119.587 156.068 -119.587 686.686 139.994 165.629 109.962 -1325.01 GPRESSAVG: 1433800 727.946 -118.962 158.07 -113.628 687.719 134.101 163.187 116.4 -1332.59 ENERGY: 1433800 6349.2766 12257.2466 4990.3784 248.1808 -113418.8029 1125.4604 3.2177 0.0000 35370.7680 -53074.2743 309.8967 -88445.0423 -52882.3443 309.4571 -12525.5608 -240.0726 454948.6011 29.3542 27.6929 SMD 1433900 -16.7831 -7.09789 -8.79575 0 0 -57.4067 PRESSURE: 1433900 -12141.6 35.0362 274.282 35.0362 -11328 63.6927 287.095 43.1036 -13520.4 GPRESSURE: 1433900 357.796 127.367 249.838 134.928 977.656 266.265 449.736 206.952 -1245.36 PRESSAVG: 1433900 638.456 -132.054 267.881 -132.054 707.812 122.687 281.481 96.5237 -1411.11 GPRESSAVG: 1433900 634.194 -133.835 258.105 -144.401 704.343 124.289 291.727 95.8453 -1410.37 ENERGY: 1433900 6323.7917 12286.9096 4987.7669 236.2414 -113470.4135 1168.5472 2.2065 0.0000 35355.5366 -53109.4136 309.7632 -88464.9502 -52913.3775 309.6678 -12330.0022 30.0295 455437.9717 -21.6151 -23.9432 SMD 1434000 -16.9299 -6.75 -9.01891 0 -0 19.7709 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1434000 -11328.6 -383.855 126.78 -383.855 -11433.2 -152.305 126.448 -171.369 -13844.6 GPRESSURE: 1434000 1024.3 -332.702 4.55949 -224.959 1065.84 152.005 134.827 84.5046 -1384.82 PRESSAVG: 1434000 600.223 -146.48 108.161 -146.48 718.28 216.554 117.536 195.088 -1352.24 GPRESSAVG: 1434000 601.729 -145.285 107.165 -142.702 726.095 214.708 113.568 200.219 -1353.83 TIMING: 1434000 CPU: 4008.06, 0.0228998/step Wall: 4008.06, 0.0228998/step, 37.0532 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1434000 6341.5801 12294.8471 5009.7056 255.4440 -113490.8646 1332.3560 2.5941 0.0000 35139.0994 -53115.2383 307.8669 -88254.3377 -52935.7246 308.7708 -12202.1302 235.1057 454978.1800 -11.2468 -8.6685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1434000 WRITING COORDINATES TO DCD FILE AT STEP 1434000 WRITING COORDINATES TO RESTART FILE AT STEP 1434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1434000 FINISHED WRITING RESTART VELOCITIES SMD 1434100 -16.6916 -7.07052 -8.77162 0 0 -66.4862 PRESSURE: 1434100 -11886.4 -109.271 323.578 -109.271 -11211.7 -80.1841 327.4 -95.9163 -13352.1 GPRESSURE: 1434100 478.857 3.53946 251.203 -31.3885 866.675 37.6364 132.109 15.6246 -1154.31 PRESSAVG: 1434100 582.177 -149.855 193.366 -149.855 807.402 143.444 194.711 126.969 -1385.28 GPRESSAVG: 1434100 568.666 -149.996 196.927 -143.329 798.68 138.527 189.326 123.822 -1384.41 ENERGY: 1434100 6399.2514 12205.4125 4993.6957 250.3311 -113293.7054 1210.4761 3.1177 0.0000 35140.9657 -53090.4552 307.8833 -88231.4209 -52904.5322 308.8221 -12150.0707 63.7389 455197.5746 1.4345 -5.6879 SMD 1434200 -16.8325 -7.46295 -9.02118 0 -0 19.8644 PRESSURE: 1434200 -11572.7 -430.885 -73.9823 -430.885 -11132.7 215.349 -63.8287 196.126 -13094.6 GPRESSURE: 1434200 792.055 -185.982 -156.56 -366.149 978.828 267.148 -38.5301 51.8674 -1225.89 PRESSAVG: 1434200 590.519 -53.2394 138.917 -53.2394 765.422 152.11 144.743 137.392 -1379.56 GPRESSAVG: 1434200 605.484 -47.8418 145.572 -54.1069 769.009 152.33 146.937 132.743 -1388.43 ENERGY: 1434200 6376.6594 12351.4288 5084.1031 231.9742 -113659.1604 1365.7812 5.2464 0.0000 35124.5934 -53119.3739 307.7398 -88243.9672 -52935.4891 308.8745 -11933.3427 181.6657 454936.1370 -7.8739 -4.6445 SMD 1434300 -16.6916 -7.42975 -8.93716 0 0 -9.66995 PRESSURE: 1434300 -11819.3 -242.142 37.8507 -242.142 -11357.9 -12.1215 44.8553 -26.1773 -13627.1 GPRESSURE: 1434300 244.243 -186.792 -0.72566 -310.025 555.22 36.3784 100.476 -0.58294 -1479.8 PRESSAVG: 1434300 604.987 -85.324 107.815 -85.324 779.45 126.449 119.616 110.629 -1350.4 GPRESSAVG: 1434300 611.827 -90.5213 106.466 -85.5263 773.496 123.327 122.324 112.082 -1337.87 ENERGY: 1434300 6394.0136 12086.3015 5051.0039 242.2051 -113466.0491 1213.6028 3.3477 0.0000 35430.1451 -53045.4293 310.4169 -88475.5744 -52862.8587 308.5608 -12268.0817 -226.7804 456552.0792 11.3457 15.8180 SMD 1434400 -16.919 -6.98419 -9.26262 0 -0 103.043 PRESSURE: 1434400 -11559.1 14.5922 156.394 14.5922 -11592.8 -69.4507 157.602 -83.2033 -13245.1 GPRESSURE: 1434400 421.128 269.419 388.219 34.2096 544.045 -112.624 369.586 3.04314 -1227.9 PRESSAVG: 1434400 553.917 -87.5977 142.552 -87.5977 711.479 -6.92888 145.257 -21.205 -1227.35 GPRESSAVG: 1434400 544.275 -92.0737 142.235 -94.8572 721.691 -17.1352 149.216 -11.1384 -1226.6 ENERGY: 1434400 6366.7861 12114.2979 4971.4954 259.5153 -113348.4902 1227.0602 3.8926 0.0000 35360.5839 -53044.8588 309.8074 -88405.4427 -52856.7243 309.4559 -12132.3556 -87.5764 456152.3421 12.6830 13.1215 SMD 1434500 -16.5172 -7.0012 -8.78222 0 0 -64.19 PRESSURE: 1434500 -11812 -88.8263 212.577 -88.8263 -11679.5 -228.584 225.814 -238.187 -13582.8 GPRESSURE: 1434500 644.431 64.6157 209.133 32.5019 566.064 -198.739 268.131 -237.606 -1240.78 PRESSAVG: 1434500 586.847 -144.506 55.667 -144.506 805.128 -18.0561 61.1177 -29.63 -1325.81 GPRESSAVG: 1434500 596.008 -133.967 54.318 -138.313 806.019 -0.246262 58.8995 -31.6702 -1326.5 ENERGY: 1434500 6478.1526 12338.0157 5007.1252 253.3132 -113620.7945 1384.8344 4.8254 0.0000 35085.7356 -53068.7926 307.3994 -88154.5282 -52886.4312 308.8267 -12358.1266 -10.0933 455746.7719 22.0537 25.1751 SMD 1434600 -16.5637 -7.17746 -9.00605 0 -0 13.2171 PRESSURE: 1434600 -12348.6 -156.23 198.067 -156.23 -11562.1 145.95 207.81 143.564 -13145.4 GPRESSURE: 1434600 183.545 -69.0323 128.407 -188.725 846.008 212.141 177.803 278.098 -1099.49 PRESSAVG: 1434600 602.579 -46.3946 59.9206 -46.3946 704.981 40.9589 72.9526 31.2579 -1362.91 GPRESSAVG: 1434600 598.18 -59.3138 53.6898 -37.5765 702.734 43.1187 77.1374 24.6971 -1365.36 ENERGY: 1434600 6536.9393 12374.0972 4976.2480 232.6400 -113422.8772 1224.9136 5.3657 0.0000 35080.0328 -52992.6406 307.3494 -88072.6734 -52811.5679 308.3476 -12352.0523 -23.3138 456962.3058 -18.4515 -21.4817 SMD 1434700 -17.2641 -7.45015 -8.88917 0 0 -27.734 PRESSURE: 1434700 -11532.4 34.0469 350.441 34.0469 -11168.2 -29.0706 357.795 -36.6749 -13406.1 GPRESSURE: 1434700 800.302 21.4561 173.713 57.2299 1039.6 20.1628 429.309 68.1767 -1267.65 PRESSAVG: 1434700 527.526 -84.6557 49.4556 -84.6557 789.801 63.5138 57.6058 58.6456 -1358.02 GPRESSAVG: 1434700 527.851 -79.626 54.3361 -93.2839 778.293 75.9848 51.7035 67.7545 -1357.37 ENERGY: 1434700 6485.5230 12395.3038 4999.6135 239.2754 -113943.5241 1559.4985 4.6317 0.0000 35221.4705 -53038.2079 308.5886 -88259.6784 -52854.9383 309.3294 -12035.5677 190.7502 456641.0703 -13.5636 -17.0741 SMD 1434800 -16.9806 -7.36059 -9.20421 0 -0 81.3644 PRESSURE: 1434800 -11681.9 53.3581 105.237 53.3581 -11740.1 47.7125 110.528 31.4165 -13707.6 GPRESSURE: 1434800 494.856 65.8144 130.458 -79.3882 541.03 45.0462 138.656 135.748 -1385.25 PRESSAVG: 1434800 623.945 74.507 158.085 74.507 772.966 80.4063 163.822 67.2302 -1285.84 GPRESSAVG: 1434800 609.077 82.1197 160.374 67.3938 778.448 62.8981 166.115 69.6593 -1290.06 ENERGY: 1434800 6330.8128 12326.4403 5028.2165 242.7035 -113592.2013 1376.1255 4.3986 0.0000 35254.7302 -53028.7739 308.8800 -88283.5040 -52843.8373 309.1716 -12376.5135 -116.4552 457283.8011 37.0235 32.4890 SMD 1434900 -16.8944 -6.9702 -9.40654 0 -0 151.305 PRESSURE: 1434900 -11231.8 33.8276 284.685 33.8276 -11637.7 56.9195 277.303 54.5613 -13141.9 GPRESSURE: 1434900 1053.15 -55.4152 110.615 54.6002 720.956 86.6897 211.441 134.787 -1208.02 PRESSAVG: 1434900 559.894 -55.8282 109.881 -55.8282 704.038 51.1943 109.965 40.851 -1351.2 GPRESSAVG: 1434900 569.373 -57.7424 106.433 -47.6277 711.326 51.5692 105.878 30.5081 -1345.72 ENERGY: 1434900 6432.9099 12217.9950 4950.5382 269.6342 -113405.1085 1165.6360 2.4318 0.0000 35293.9696 -53071.9937 309.2238 -88365.9634 -52884.6712 309.2327 -12003.7886 188.6956 456783.0913 -29.0910 -21.6744 SMD 1435000 -17.2587 -7.07225 -9.27628 0 -0 105.707 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1435000 -11548.1 271.972 310.863 271.972 -11760.8 -253.194 307.431 -253.085 -13720.2 GPRESSURE: 1435000 699.75 287.721 294.885 143.014 538.901 -27.5333 271.487 48.2928 -1599.81 PRESSAVG: 1435000 576.774 -0.308599 81.7572 -0.308599 765.096 30.8821 76.0971 30.2368 -1299.67 GPRESSAVG: 1435000 581.412 -8.72129 83.2008 2.44478 750.163 34.861 77.9693 24.0442 -1293.05 TIMING: 1435000 CPU: 4030.98, 0.0229193/step Wall: 4030.98, 0.0229193/step, 37.0783 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1435000 6390.3140 12364.8228 5001.8193 252.4944 -113608.7733 1282.3882 1.4718 0.0000 35279.9428 -53035.5200 309.1009 -88315.4628 -52848.1761 308.9558 -12343.0684 -120.3875 456904.1321 14.0681 12.8426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1435000 WRITING COORDINATES TO DCD FILE AT STEP 1435000 WRITING COORDINATES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART VELOCITIES SMD 1435100 -16.961 -7.02895 -9.15613 0 -0 63.6186 PRESSURE: 1435100 -11524.9 -390.01 606.652 -390.01 -11948.3 135.016 607.511 124.628 -13529.4 GPRESSURE: 1435100 535.916 -354.863 370.086 -304.169 324.876 53.8827 190.03 139.121 -1528.24 PRESSAVG: 1435100 658.941 8.25922 58.3537 8.25922 708.551 55.2779 59.8217 49.1694 -1360.93 GPRESSAVG: 1435100 667.601 14.2491 57.2367 8.40437 718.194 54.8964 62.952 54.0059 -1366.16 ENERGY: 1435100 6466.5591 12231.7285 4939.1659 258.0208 -113397.3667 1181.0740 1.9516 0.0000 35275.1521 -53043.7146 309.0589 -88318.8668 -52856.1610 309.5868 -12334.1838 -222.4812 456691.6406 2.1870 6.5436 SMD 1435200 -16.9535 -6.95737 -8.90165 0 0 -25.134 PRESSURE: 1435200 -11541 -318.098 663.389 -318.098 -10998.9 234.39 658.359 223.827 -13258.7 GPRESSURE: 1435200 661.715 -319.715 365.313 -218.468 810.388 117.757 316.668 126.26 -1206.77 PRESSAVG: 1435200 598.768 -74.5958 162.384 -74.5958 597.701 83.9786 162.618 70.4705 -1236.29 GPRESSAVG: 1435200 582.72 -74.4946 160.733 -74.3886 599.997 72.6082 159.486 67.3639 -1237 ENERGY: 1435200 6350.1506 12347.7302 4990.6206 240.3151 -113279.6542 1134.5967 3.1376 0.0000 35114.6772 -53098.4262 307.6530 -88213.1034 -52909.6926 308.7264 -11932.8502 88.4434 456936.1187 -13.2738 -18.0948 LDB: ============= START OF LOAD BALANCING ============== 4043.12 LDB: ============== END OF LOAD BALANCING =============== 4043.12 SMD 1435300 -16.7663 -6.9337 -9.16964 0 -0 67.6162 PRESSURE: 1435300 -12062.1 -25.0805 95.4835 -25.0805 -12275.2 590.691 90.7508 583.743 -13232.1 GPRESSURE: 1435300 370.838 -200.95 185.772 -8.4793 -73.9004 459.844 135.905 543.323 -1227.11 PRESSAVG: 1435300 538.875 -94.4539 177.661 -94.4539 636.035 138.94 172.505 132.32 -1193.33 GPRESSAVG: 1435300 546.563 -94.5651 180.104 -99.9507 628.425 147.203 169.02 131.07 -1188.96 ENERGY: 1435300 6379.0635 12363.6399 4941.0034 246.3774 -113422.6487 1249.1665 2.9595 0.0000 35187.1396 -53053.2988 308.2878 -88240.4385 -52867.4968 309.8958 -12523.1022 -310.0562 457420.5744 -6.1402 -4.6580 LDB: ============= START OF LOAD BALANCING ============== 4045.42 LDB: TIME 4045.42 LOAD: AVG 1.51536 MAX 1.57033 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23379 LDB: TIME 4045.42 LOAD: AVG 1.51536 MAX 1.57033 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23379 LDB: ============== END OF LOAD BALANCING =============== 4045.42 SMD 1435400 -16.862 -6.75608 -9.31046 0 -0 116.189 PRESSURE: 1435400 -11396.7 2.88042 92.8786 2.88042 -11137.7 30.0489 85.9068 21.4755 -13117.6 GPRESSURE: 1435400 1048.91 138.589 40.5498 98.1829 1183.91 -26.6235 -59.5144 66.2456 -847.24 PRESSAVG: 1435400 667.973 -25.0448 190.188 -25.0448 610.427 90.1544 184.745 85.8113 -1212.42 GPRESSAVG: 1435400 662.891 -28.434 194.893 -20.704 618.71 84.5685 182.684 83.0395 -1218.15 ENERGY: 1435400 6509.8415 12273.1614 4976.0795 241.8881 -113849.5279 1540.0282 2.0301 0.0000 35279.6506 -53026.8484 309.0984 -88306.4990 -52843.4395 309.6788 -11884.0187 461.8608 455399.3678 21.9942 21.1518 SMD 1435500 -17.1288 -6.95482 -9.20078 0 -0 77.7392 PRESSURE: 1435500 -11732.7 164.932 128.437 164.932 -11410 196.439 124.834 190.492 -14231.6 GPRESSURE: 1435500 567.562 190.057 164.074 217.799 541.514 171.727 90.629 220.7 -1916.53 PRESSAVG: 1435500 658.074 51.4235 31.0685 51.4235 822.817 101.928 26.0393 92.2322 -1417.77 GPRESSAVG: 1435500 666.797 48.7506 21.2581 61.7228 819.37 97.5411 46.1402 94.9958 -1416.45 ENERGY: 1435500 6342.2820 12236.2907 5001.9532 259.5431 -113330.3987 1113.2963 1.1991 0.0000 35326.4191 -53049.4152 309.5081 -88375.8343 -52858.9936 309.7690 -12458.0980 -269.1504 457001.3743 21.0407 23.2390 SMD 1435600 -16.9455 -7.13462 -8.73451 0 0 -84.5862 PRESSURE: 1435600 -11519.4 74.2794 328.883 74.2794 -12233.6 314.131 336.044 304.067 -14447.4 GPRESSURE: 1435600 470.236 79.9953 143.162 -95.3776 217.69 58.7925 98.7418 -59.8393 -1973.17 PRESSAVG: 1435600 626.901 12.6273 139.39 12.6273 717.108 108.707 142.506 102.391 -1389.43 GPRESSAVG: 1435600 617.716 23.8576 146.203 -0.480431 718.901 116.696 128.777 105.61 -1394.86 ENERGY: 1435600 6543.9386 12165.5967 4997.4179 269.2306 -113136.2574 1040.2013 2.2380 0.0000 35076.3243 -53041.3100 307.3169 -88117.6344 -52853.4468 309.3025 -12733.4590 -428.4137 457661.0521 -15.1398 -19.4129 SMD 1435700 -16.3402 -7.44259 -8.59254 0 0 -134.256 PRESSURE: 1435700 -11534.7 218.1 412.888 218.1 -11891.7 446.981 423.618 431.326 -13815.1 GPRESSURE: 1435700 880.14 4.61806 343.178 -84.3267 543.212 255.738 372.733 88.7373 -1675.69 PRESSAVG: 1435700 601.72 54.8409 133.367 54.8409 769.014 132.585 141.025 120.595 -1426.32 GPRESSAVG: 1435700 601.654 50.8412 135.221 45.0928 768.056 125.49 140.339 117.336 -1415.57 ENERGY: 1435700 6472.1267 12311.3913 5023.0843 246.7098 -113480.8973 1236.0623 3.4924 0.0000 35156.7603 -53031.2703 308.0217 -88188.0306 -52847.5529 309.5081 -12413.8434 -84.1140 455740.4057 -18.5299 -15.2856 SMD 1435800 -16.3819 -7.87633 -8.06949 0 0 -316.308 PRESSURE: 1435800 -11941.8 243.525 357.106 243.525 -11755.1 201.477 369.931 188.653 -13506.8 GPRESSURE: 1435800 342.455 -39.0662 249.318 59.6271 692.637 -32.7573 161.882 117.891 -1708.1 PRESSAVG: 1435800 664.331 -11.3379 88.1735 -11.3379 683.631 142.594 100.648 128.111 -1437.97 GPRESSAVG: 1435800 656.449 -18.0969 89.6901 3.47822 683.654 156.577 98.8155 126.703 -1440.73 ENERGY: 1435800 6445.3691 12272.3277 5038.6399 251.2292 -113337.6209 1202.6006 2.5973 0.0000 35083.8268 -53041.0303 307.3827 -88124.8571 -52863.9277 309.5826 -12401.2359 -224.3370 456665.3256 -30.0023 -33.5420 SMD 1435900 -16.1536 -7.07776 -8.33607 0 0 -224.045 PRESSURE: 1435900 -11638.2 137.683 162.883 137.683 -11655.6 316.314 176.099 304.403 -13697.6 GPRESSURE: 1435900 745.989 46.9281 143.972 6.57838 615.749 272.766 25.3573 219.64 -1690.52 PRESSAVG: 1435900 669.082 102.712 129.314 102.712 714.986 142.086 140.868 132.74 -1418.44 GPRESSAVG: 1435900 674.298 110.963 129.244 84.2522 709.965 137.168 138.456 133.353 -1415.51 ENERGY: 1435900 6394.4602 12379.3274 5044.6433 247.0866 -113658.2441 1320.2318 1.8242 0.0000 35203.1662 -53067.5044 308.4282 -88270.6706 -52879.0022 309.0552 -12330.4608 -109.5954 456212.2956 -11.4568 -10.4172 SMD 1436000 -16.3639 -7.38219 -8.77644 0 0 -71.4107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1436000 -11647.5 71.782 211.995 71.782 -11705 199.187 225.477 176.57 -13691.1 GPRESSURE: 1436000 639.888 33.294 325.901 -160.005 546.725 232.03 277.008 106.317 -1629.57 PRESSAVG: 1436000 688.239 -31.1722 124.26 -31.1722 794.061 96.0523 140.087 77.858 -1398.6 GPRESSAVG: 1436000 693.73 -31.7448 120.644 -31.3186 796.036 93.8393 141.836 87.2391 -1401.81 TIMING: 1436000 CPU: 4053.8, 0.0228193/step Wall: 4053.8, 0.0228193/step, 36.9101 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1436000 6380.2929 12294.1477 4982.2853 255.2533 -113480.1168 1332.4893 2.4785 0.0000 35236.3655 -52996.8044 308.7191 -88233.1699 -52810.8920 309.3739 -12347.8687 -147.6519 456929.9319 27.9015 29.3185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1436000 WRITING COORDINATES TO DCD FILE AT STEP 1436000 WRITING COORDINATES TO RESTART FILE AT STEP 1436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1436000 FINISHED WRITING RESTART VELOCITIES SMD 1436100 -16.0755 -7.52907 -8.57635 0 0 -141.27 PRESSURE: 1436100 -12021.4 -4.59166 4.50669 -4.59166 -11267 -52.5798 16.4154 -60.8425 -13144.8 GPRESSURE: 1436100 298.804 -17.7192 4.5577 -211.05 915.312 -99.5457 -70.4917 -38.0025 -1250.17 PRESSAVG: 1436100 579.357 4.85962 49.9506 4.85962 736.966 165.832 59.1525 149.141 -1363.8 GPRESSAVG: 1436100 580.765 1.4614 52.7319 18.4494 737.773 168.23 62.1524 137.923 -1365.34 ENERGY: 1436100 6375.1922 12182.5838 4957.1123 257.4500 -113244.5474 1103.8008 1.6750 0.0000 35342.5770 -53024.1564 309.6497 -88366.7334 -52843.4584 309.1598 -12144.4027 -12.0171 457026.0052 -15.8272 -15.5998 SMD 1436200 -16.0394 -7.28889 -8.62126 0 0 -126.015 PRESSURE: 1436200 -12052.3 381.877 69.2956 381.877 -11289.5 606.084 77.5949 604.159 -12677.9 GPRESSURE: 1436200 422.822 388.951 228.695 360.915 844.383 312.55 51.2972 387.102 -766.51 PRESSAVG: 1436200 683.813 5.46305 89.8204 5.46305 692.415 174.225 98.901 168.309 -1293.18 GPRESSAVG: 1436200 675.83 4.31009 84.9674 -0.468474 696.977 177.378 101.079 169.35 -1295.08 ENERGY: 1436200 6423.3132 12331.1917 5018.8737 250.9031 -113427.5772 1323.3525 1.6070 0.0000 35038.1055 -53040.2306 306.9821 -88078.3361 -52859.6945 309.2378 -12006.5654 166.8984 456367.3669 27.6828 25.9087 SMD 1436300 -16.3989 -7.77932 -8.65297 0 0 -115.346 PRESSURE: 1436300 -12036.3 -185.261 136.882 -185.261 -11642 593.629 140.761 587.416 -13800.9 GPRESSURE: 1436300 448.806 -91.9148 -2.46205 -108.2 571.635 481.083 -74.2366 574.118 -1730.93 PRESSAVG: 1436300 547.955 8.97186 139.718 8.97186 785.753 121.067 146.734 118.062 -1302.1 GPRESSAVG: 1436300 554.326 8.50742 135.291 3.67785 782.261 118.886 148.557 124.319 -1291.93 ENERGY: 1436300 6398.1352 12265.8620 4949.1434 257.0072 -113389.1648 1229.1297 2.9934 0.0000 35316.5927 -52970.3012 309.4220 -88286.8940 -52781.2097 309.5106 -12493.0888 -236.8286 456177.8477 10.5355 14.8860 SMD 1436400 -16.1785 -7.959 -8.61655 0 0 -128.344 PRESSURE: 1436400 -11149.8 -25.8482 380.093 -25.8482 -11373.8 283.653 386.261 275.065 -13292.1 GPRESSURE: 1436400 1027.28 79.4779 185.814 -122.797 809.001 260.022 265.918 326.069 -1277.67 PRESSAVG: 1436400 722.362 71.3854 170.399 71.3854 778.428 131.08 174.961 124.741 -1508.57 GPRESSAVG: 1436400 723.128 67.9129 174.589 73.2806 780.355 126.251 166.1 122.761 -1519.4 ENERGY: 1436400 6455.9735 12148.7293 4971.9635 244.5358 -113535.6473 1372.4738 3.1622 0.0000 35365.2161 -52973.5931 309.8480 -88338.8093 -52783.9456 310.3036 -11938.5816 186.2029 456147.1279 -2.5926 -5.3039 SMD 1436500 -16.0747 -7.61817 -8.60115 0 0 -134.041 PRESSURE: 1436500 -12260.4 67.4121 -186.496 67.4121 -11554.7 232.036 -175.503 215.959 -13895.1 GPRESSURE: 1436500 1.27622 38.131 -54.7825 23.7402 414.572 342.275 -139.105 300.767 -1638.16 PRESSAVG: 1436500 655.683 -63.5956 -4.00271 -63.5956 884.568 160.658 3.56827 147.659 -1462.58 GPRESSAVG: 1436500 658.237 -56.3388 7.07147 -54.8111 879.793 174.936 -5.12762 149.002 -1458.79 ENERGY: 1436500 6349.2514 12229.6420 4982.3851 259.1593 -113375.3949 1187.1214 3.1987 0.0000 35474.2936 -52890.3433 310.8037 -88364.6370 -52702.0909 310.5619 -12570.0842 -407.4358 457965.5436 25.8895 26.4117 SMD 1436600 -16.6023 -7.81668 -8.43055 0 0 -193.654 PRESSURE: 1436600 -11397.6 249.165 257.496 249.165 -11814.2 -99.7318 267.228 -118.109 -13046.2 GPRESSURE: 1436600 859.537 223.557 88.6287 101.202 525.491 79.9906 136.56 -97.1101 -1089.76 PRESSAVG: 1436600 666.593 -16.3899 30.7581 -16.3899 716.009 120.796 40.9802 104.048 -1365.53 GPRESSAVG: 1436600 665.161 -19.7027 23.6157 -17.8575 725.746 112.624 47.7135 113.037 -1369.03 ENERGY: 1436600 6369.0671 12292.0166 5009.4803 240.6654 -113809.7883 1492.0607 3.3364 0.0000 35461.1579 -52942.0040 310.6886 -88403.1619 -52749.8522 309.9725 -12086.0254 98.4211 456640.0751 5.6905 7.2909 SMD 1436700 -15.7592 -8.24813 -8.16809 0 0 -285.178 PRESSURE: 1436700 -11094.4 -179.58 241.512 -179.58 -11111.8 -155.846 246.641 -172.188 -13256 GPRESSURE: 1436700 975.093 17.3868 6.97502 -130.282 1130.7 -69.396 115.693 -110.846 -1174.97 PRESSAVG: 1436700 566.505 -17.6123 137.078 -17.6123 757.645 80.1203 145.418 63.7557 -1230.66 GPRESSAVG: 1436700 555.807 -18.8118 142.907 -23.6166 752.572 85.1052 145.66 49.7151 -1224.31 ENERGY: 1436700 6407.5389 12197.8242 4995.5846 231.0122 -113498.1213 1443.6485 3.3553 0.0000 35189.2467 -53029.9110 308.3063 -88219.1577 -52845.9478 309.9577 -11820.7647 310.2769 456337.2483 31.1622 28.0235 SMD 1436800 -15.6529 -8.18829 -8.19781 0 0 -275.204 PRESSURE: 1436800 -12241.2 -50.0682 -44.5702 -50.0682 -12727.9 -55.5881 -37.2371 -69.0781 -13367.3 GPRESSURE: 1436800 199.752 -143.284 -123.101 -34.9616 -182.784 -49.2385 42.1431 55.2512 -1389.1 PRESSAVG: 1436800 648.703 57.3527 110.495 57.3527 578.107 25.195 119.041 9.18823 -1236.21 GPRESSAVG: 1436800 652.274 58.191 112.971 65.354 583.987 5.85418 120.39 17.9497 -1243.7 ENERGY: 1436800 6356.2492 12263.7871 4972.9792 235.3779 -113323.8428 1006.8810 2.3330 0.0000 35394.2625 -53091.9729 310.1025 -88486.2354 -52897.8366 309.7960 -12778.8234 -457.3783 455729.1078 -3.1341 -2.4784 SMD 1436900 -15.3632 -8.53048 -8.63525 0 0 -123.586 PRESSURE: 1436900 -11065.7 280.974 260.759 280.974 -11310.5 -174.189 273.127 -183.968 -13732.1 GPRESSURE: 1436900 1099.69 230.76 320.942 95.1831 919.99 -0.592072 230.967 -79.7755 -1471.46 PRESSAVG: 1436900 673.817 -54.0461 144.85 -54.0461 693.615 -43.1596 156.3 -55.9996 -1395.45 GPRESSAVG: 1436900 679.073 -54.4676 131.788 -50.6939 683.157 -27.6407 162.319 -59.2941 -1392.29 ENERGY: 1436900 6438.1296 12361.6615 5014.0562 257.9311 -113666.9578 1493.1227 2.2593 0.0000 35164.2930 -52935.5043 308.0877 -88099.7974 -52757.8362 309.9473 -12036.0811 182.7419 455021.0914 -9.3406 -10.0205 SMD 1437000 -15.1236 -8.7173 -8.71292 0 0 -96.9525 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1437000 -11909.4 65.1661 176.849 65.1661 -11917 -33.0006 192.368 -33.8156 -12964.3 GPRESSURE: 1437000 670.374 122.316 249.464 11.9579 574.039 116.533 295.454 27.8371 -926.658 PRESSAVG: 1437000 624.896 -119.352 184.987 -119.352 617.374 54.5315 195.129 48.1532 -1234.27 GPRESSAVG: 1437000 619.674 -126.892 184.067 -131.039 619.492 59.0257 187.11 44.0749 -1238.18 TIMING: 1437000 CPU: 4076.66, 0.0228605/step Wall: 4076.66, 0.0228605/step, 36.9705 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1437000 6474.0854 12194.9638 5012.1452 246.6303 -113610.1083 1338.4366 2.4020 0.0000 35406.4910 -52934.9541 310.2097 -88341.4451 -52749.3638 309.9014 -12263.5651 105.9184 455673.5443 2.6675 0.3275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1437000 WRITING COORDINATES TO DCD FILE AT STEP 1437000 WRITING COORDINATES TO RESTART FILE AT STEP 1437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1437000 FINISHED WRITING RESTART VELOCITIES SMD 1437100 -15.4123 -8.37596 -8.96819 0 0 -8.61926 PRESSURE: 1437100 -12300.6 -299.295 -121.351 -299.295 -11441 -14.5482 -102.208 -27.578 -12989 GPRESSURE: 1437100 102.242 -287.672 -67.9876 -21.231 795.021 -25.8882 51.0674 -93.7273 -828.206 PRESSAVG: 1437100 541.825 -77.7137 148.546 -77.7137 550.414 6.78952 166.862 0.196691 -1211.61 GPRESSAVG: 1437100 532.028 -62.7026 152.342 -74.5268 560.215 2.87256 169.405 -1.60935 -1204.03 ENERGY: 1437100 6500.7953 12322.6246 5003.2018 265.2636 -113358.6149 1243.3463 4.3867 0.0000 35163.7291 -52855.2675 308.0827 -88018.9967 -52673.7486 310.1949 -12243.5355 23.0192 455770.7223 -39.7898 -37.2617 SMD 1437200 -15.7228 -8.27565 -8.521 0 0 -164.317 PRESSURE: 1437200 -11479.2 136.888 281.762 136.888 -11762.7 207.877 302.707 190.903 -12968.2 GPRESSURE: 1437200 659.13 33.0454 278.549 33.2988 557.514 24.4121 349.019 -77.0052 -1048.44 PRESSAVG: 1437200 526.079 16.3641 107.19 16.3641 687.725 7.58004 129.529 -7.95105 -1139.49 GPRESSAVG: 1437200 538.238 13.0251 108.593 17.2457 675.83 5.67705 125.422 -0.441401 -1141.63 ENERGY: 1437200 6456.2185 12414.1200 4994.0514 269.2958 -113295.9332 1341.4055 3.3052 0.0000 35027.7775 -52789.7592 306.8916 -87817.5367 -52610.2107 309.9495 -12070.0291 56.0674 455797.9523 24.7709 24.1454 SMD 1437300 -15.5839 -7.66577 -8.29349 0 0 -243.701 PRESSURE: 1437300 -11886.5 -276.08 119.565 -276.08 -11374.6 351.247 134.665 345.257 -13693.8 GPRESSURE: 1437300 403.834 -323.899 21.6787 -265.099 555.497 315.915 -7.91956 134.392 -1597.07 PRESSAVG: 1437300 720.587 -2.70342 156.861 -2.70342 682.78 100.97 173.364 86.7357 -1455.93 GPRESSAVG: 1437300 716.578 -6.95841 153.368 2.30424 685.202 100.939 169.221 83.8474 -1457.77 ENERGY: 1437300 6482.5624 12327.6146 5005.5009 244.8790 -113284.1837 1155.1086 2.4026 0.0000 35245.8560 -52820.2596 308.8023 -88066.1156 -52634.2861 309.1538 -12318.2927 -212.5781 456180.6936 -17.5218 -18.6649 SMD 1437400 -15.3669 -8.09949 -8.48693 0 0 -176.848 PRESSURE: 1437400 -11703.1 -114.7 129.507 -114.7 -11449.5 20.3917 137.365 15.4732 -13282.5 GPRESSURE: 1437400 666.377 -73.5647 76.0334 -94.5047 758.974 -98.2744 112.133 -343.436 -1429.27 PRESSAVG: 1437400 574.266 8.19305 135.239 8.19305 689.883 -37.2319 144.673 -40.7415 -1296.56 GPRESSAVG: 1437400 579.348 10.5842 128.99 8.40858 692.189 -34.8628 159.003 -39.63 -1296.3 ENERGY: 1437400 6434.0887 12353.6646 5018.9883 251.3318 -113318.3421 1123.9931 3.1439 0.0000 35253.5727 -52879.5589 308.8699 -88133.1317 -52693.4025 309.9937 -12145.0254 -1.3075 455476.1268 -10.8041 -8.2532 SMD 1437500 -15.1118 -8.52624 -8.53961 0 0 -158.896 PRESSURE: 1437500 -11481.8 34.8367 277.037 34.8367 -12059.1 288.935 291.222 279.026 -13264.1 GPRESSURE: 1437500 476.929 29.2097 -26.0894 29.1042 253.807 223.911 -38.9853 171.853 -1395.23 PRESSAVG: 1437500 603.518 -30.4608 112.148 -30.4608 648.036 -135.974 123.006 -138.558 -1231.58 GPRESSAVG: 1437500 596.584 -29.7691 121.454 -34.5516 653.13 -131.128 114.811 -142.495 -1231.43 ENERGY: 1437500 6383.3862 12352.4485 4984.5889 246.0975 -113054.5512 940.5643 3.9213 0.0000 35232.1992 -52911.3452 308.6826 -88143.5444 -52726.3870 310.0258 -12268.3213 -221.4990 457011.0519 6.6598 6.0935 SMD 1437600 -14.9563 -8.43355 -8.17498 0 0 -285.914 PRESSURE: 1437600 -11229.5 85.6077 -29.9064 85.6077 -11756.7 -24.1079 -19.0089 -34.8843 -13715.7 GPRESSURE: 1437600 956.899 193.291 -276.599 130.472 610.999 -25.5523 36.6814 65.269 -1352.47 PRESSAVG: 1437600 534.245 5.10211 41.8544 5.10211 672.604 12.1586 54.5512 1.27916 -1219.7 GPRESSAVG: 1437600 541.626 -6.71363 36.8054 -2.02363 656.051 9.16943 50.5187 14.4722 -1215.11 ENERGY: 1437600 6439.3471 12376.5181 5046.5623 266.6831 -113628.5522 1405.2582 2.5568 0.0000 35294.0889 -52797.5377 309.2249 -88091.6266 -52603.9832 309.6302 -12233.9799 71.8109 455737.1955 -4.2838 -5.8109 SMD 1437700 -15.0185 -8.01099 -7.76526 0 0 -428.595 PRESSURE: 1437700 -11467.3 -154.888 176.73 -154.888 -11993 -466.333 186.235 -480.287 -12947.7 GPRESSURE: 1437700 617.253 -82.6661 163.478 -41.5881 566.77 -53.6913 11.9242 -300.079 -839.464 PRESSAVG: 1437700 668.684 -93.0405 206.669 -93.0405 498.496 -98.5062 216.045 -110.415 -1178.45 GPRESSAVG: 1437700 667.262 -85.3047 209.391 -85.4848 512.177 -99.2097 223.025 -121.063 -1186.55 ENERGY: 1437700 6475.3853 12251.3786 5036.7739 233.0414 -113259.5947 1076.9066 2.3839 0.0000 35370.3616 -52813.3635 309.8931 -88183.7251 -52626.3639 309.9311 -12136.0005 114.8531 455152.3736 -3.7573 -2.3709 SMD 1437800 -15.4276 -8.05793 -8.13384 0 0 -300.899 PRESSURE: 1437800 -11814.3 245.228 183.318 245.228 -12227.3 -771.969 193.164 -791.925 -13432.3 GPRESSURE: 1437800 491.6 103.731 15.8552 45.6332 193.571 -463.546 -94.8011 -394.155 -1484.49 PRESSAVG: 1437800 605.9 -100.642 135.803 -100.642 505.298 -7.15015 143.419 -23.378 -1115.21 GPRESSAVG: 1437800 605.163 -95.482 137.127 -102.154 500.033 -2.13544 148.68 -25.2726 -1111.72 ENERGY: 1437800 6381.8303 12289.9463 5084.9106 224.9315 -113398.2112 1027.9520 3.5840 0.0000 35554.7900 -52830.2666 311.5090 -88385.0565 -52641.2308 310.5836 -12491.2871 -266.4406 454195.2936 -1.3375 -2.1753 SMD 1437900 -15.7061 -7.6615 -8.35618 0 0 -224.008 PRESSURE: 1437900 -11462.1 248.26 256.823 248.26 -11459.2 -79.5682 264.003 -104.75 -13498.9 GPRESSURE: 1437900 678.9 320.19 328.307 48.6372 959.363 -41.6205 185.11 110.092 -1288.87 PRESSAVG: 1437900 627.99 -32.6019 42.5143 -32.6019 628.64 -12.0495 53.3863 -32.2727 -1201.11 GPRESSAVG: 1437900 629.855 -34.5809 48.4066 -27.5702 626.567 -15.6067 50.8716 -25.5873 -1204.89 ENERGY: 1437900 6456.9561 12372.7131 5033.1070 238.1085 -113582.6270 1152.8365 4.3208 0.0000 35506.7060 -52817.8790 311.0877 -88324.5850 -52631.1018 311.1550 -12140.0676 116.4633 454751.2671 18.5064 17.1773 SMD 1438000 -15.8514 -8.09325 -8.54733 0 0 -157.95 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1438000 -11279.9 8.56243 246.554 8.56243 -11731.7 -73.0906 256.141 -92.2317 -13184.4 GPRESSURE: 1438000 677.987 67.2638 229.986 -97.4802 370.299 187.297 85.5838 22.7554 -1196.28 PRESSAVG: 1438000 597.429 15.9702 123.764 15.9702 625.749 124.01 131.361 102.191 -1198.38 GPRESSAVG: 1438000 591.909 21.3821 118.153 8.8583 630.382 124.851 130.295 96.2508 -1192.88 TIMING: 1438000 CPU: 4099.54, 0.0228805/step Wall: 4099.54, 0.0228805/step, 36.9964 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1438000 6488.2936 12186.5586 4999.9675 241.2198 -113098.3049 987.8809 4.4420 0.0000 35382.1741 -52807.7683 309.9966 -88189.9424 -52622.5550 310.5701 -12065.3444 -49.3311 455603.9882 8.2672 9.8047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1438000 WRITING COORDINATES TO DCD FILE AT STEP 1438000 WRITING COORDINATES TO RESTART FILE AT STEP 1438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1438000 FINISHED WRITING RESTART VELOCITIES SMD 1438100 -15.4832 -7.73058 -8.81266 0 0 -66.1235 PRESSURE: 1438100 -10815.1 193.004 -336.652 193.004 -11701.8 -653.424 -332.406 -673.314 -13315.9 GPRESSURE: 1438100 1208.77 102.42 -151.074 17.503 633.517 -147.335 87.6663 -204.218 -1414.59 PRESSAVG: 1438100 661.947 -19.7107 42.943 -19.7107 551.048 -139.419 48.4801 -160.034 -1266.79 GPRESSAVG: 1438100 662.222 -26.1648 44.2778 -16.1195 553.862 -138.768 54.0767 -156.036 -1277.01 ENERGY: 1438100 6470.7064 12237.1862 4991.6911 223.9216 -113507.8762 1400.0140 3.3729 0.0000 35428.3136 -52752.6703 310.4008 -88180.9839 -52566.6403 310.2722 -11944.2780 142.5671 454313.8464 -17.9302 -20.3083 SMD 1438200 -15.8198 -7.70495 -8.58726 0 0 -144.773 PRESSURE: 1438200 -11525.8 -212.321 -72.774 -212.321 -11510.5 31.2578 -63.9299 20.9914 -13305.9 GPRESSURE: 1438200 443.115 -205.053 196.785 -309.857 742 86.5993 242.23 260.338 -1126.74 PRESSAVG: 1438200 806.241 -124.67 37.8194 -124.67 546.817 33.3956 45.2591 18.6657 -1401 GPRESSAVG: 1438200 815.032 -112.08 35.932 -129.245 536.238 27.6541 45.5144 14.2086 -1388.04 ENERGY: 1438200 6449.2419 12268.0702 5016.7482 227.5038 -113441.3114 1187.2332 3.1036 0.0000 35506.9489 -52782.4617 311.0898 -88289.4106 -52592.7832 311.2088 -12114.0556 19.4588 455101.2726 -15.9794 -12.2583 SMD 1438300 -15.7481 -7.74644 -8.40541 0 0 -208.294 PRESSURE: 1438300 -10649.6 -128.096 154.161 -128.096 -11632.2 62.4185 169.856 49.0383 -12875.3 GPRESSURE: 1438300 1288.88 -90.9006 160.296 -190.954 565.192 199.796 131.991 162.659 -900.992 PRESSAVG: 1438300 698.532 -88.7098 42.5026 -88.7098 559.072 50.4745 58.4802 37.0151 -1144.68 GPRESSAVG: 1438300 695.623 -103.74 34.433 -81.9855 568.103 48.7939 49.4388 41.7023 -1147.11 ENERGY: 1438300 6327.3874 12367.5573 4992.4807 246.0232 -113794.2674 1452.7142 4.5222 0.0000 35565.8019 -52837.7806 311.6054 -88403.5825 -52645.8238 311.3841 -11719.0243 317.6930 453765.2782 37.6410 38.8723 SMD 1438400 -16.2689 -7.80332 -8.25019 0 0 -262.565 PRESSURE: 1438400 -11698.5 121.722 -6.16267 121.722 -11752.6 410.652 14.0693 402.329 -13337.2 GPRESSURE: 1438400 546.847 221.798 13.3812 128.799 411.26 417.161 16.8799 292.859 -1104.69 PRESSAVG: 1438400 806.528 -10.3834 20.9229 -10.3834 473.554 55.1171 40.728 42.9758 -1328.08 GPRESSAVG: 1438400 807.333 -11.9591 35.0209 -9.51506 473.912 61.3672 39.5232 47.3214 -1337.34 ENERGY: 1438400 6411.8170 12350.5908 5000.5627 238.7050 -113392.7953 1262.2249 2.9115 0.0000 35232.2711 -52893.7123 308.6832 -88125.9834 -52707.9073 310.4929 -12262.7823 -48.8626 455746.0698 -15.9981 -18.6991 SMD 1438500 -16.4251 -7.70453 -8.38677 0 0 -215.466 PRESSURE: 1438500 -11330.2 -48.165 205.352 -48.165 -11633.7 390.963 222.254 387.28 -13075.1 GPRESSURE: 1438500 974.503 -174.819 112.333 -37.1164 576.031 327.357 93.2396 286.619 -852.919 PRESSAVG: 1438500 746.343 -13.3412 92.932 -13.3412 482.729 76.6532 109.266 72.3787 -1206.84 GPRESSAVG: 1438500 738.06 -9.40523 81.4751 -12.386 493.076 62.7939 113.455 71.8856 -1201.92 ENERGY: 1438500 6464.5550 12277.8930 5017.3233 237.4014 -113523.9715 1476.0135 3.2301 0.0000 35147.6886 -52899.8666 307.9422 -88047.5552 -52715.1432 309.9648 -12013.0004 232.5383 456018.3894 7.4105 9.7379 SMD 1438600 -16.4625 -7.76686 -8.62898 0 0 -131.671 PRESSURE: 1438600 -12165.4 -412.863 361.571 -412.863 -11792.7 436.392 372.149 427.862 -13575.4 GPRESSURE: 1438600 257.378 -214.23 119.948 -192.708 368.027 229.618 330.016 322.09 -1478.07 PRESSAVG: 1438600 758.615 -71.1773 117.577 -71.1773 462.342 71.4257 130.571 64.7665 -1264.64 GPRESSAVG: 1438600 767.709 -68.36 127.19 -74.6358 449.839 78.0395 123.043 64.9144 -1263.36 ENERGY: 1438600 6401.3749 12214.7129 5019.2095 251.0768 -113327.0904 1199.1495 1.9808 0.0000 35323.7222 -52915.8639 309.4845 -88239.5860 -52724.9839 309.8322 -12511.1355 -284.2201 456841.3536 -14.5608 -15.2697 SMD 1438700 -16.0137 -8.2437 -8.20623 0 0 -278.88 PRESSURE: 1438700 -11455.4 -390.399 -2.13793 -390.399 -11567.1 240.102 14.5193 225.1 -13226.9 GPRESSURE: 1438700 833.332 -390.669 -143.861 -283.775 855.591 35.8935 0.661011 158.686 -1115.33 PRESSAVG: 1438700 711.373 -78.9123 12.885 -78.9123 535.127 73.3754 28.0037 61.0349 -1240.05 GPRESSAVG: 1438700 713.773 -78.8556 6.31794 -89.0946 533.876 79.0966 28.9056 67.5417 -1249.45 ENERGY: 1438700 6336.7226 12406.5310 5052.6317 250.7965 -113972.7728 1610.8008 2.0925 0.0000 35312.7038 -53000.4939 309.3879 -88313.1978 -52814.1251 309.9385 -12083.1353 191.1989 455884.7887 2.1485 -0.6010 SMD 1438800 -16.4878 -8.57524 -7.94567 0 0 -369.743 PRESSURE: 1438800 -11193.3 -101.71 23.9682 -101.71 -12024.8 543.37 36.6166 530.32 -14018.2 GPRESSURE: 1438800 697.176 165.302 75.7959 19.3102 329.744 399.238 -163.343 162.641 -1791.49 PRESSAVG: 1438800 716.869 -92.1982 -29.0126 -92.1982 609.996 241.224 -13.6437 228.12 -1403.75 GPRESSAVG: 1438800 706.234 -89.178 -28.7605 -95.8165 616.313 242.058 -2.83163 221.605 -1392.83 ENERGY: 1438800 6426.6524 12222.8958 5031.9322 253.0178 -113530.5226 1282.9774 1.7553 0.0000 35339.9241 -52971.3676 309.6264 -88311.2917 -52783.4218 310.1977 -12412.1114 -254.8565 456020.5879 -25.6296 -23.4281 SMD 1438900 -15.9454 -8.41689 -8.3636 0 0 -224.905 PRESSURE: 1438900 -11276.7 85.6988 -24.2909 85.6988 -11475.3 272.615 -17.6014 260.206 -12959.5 GPRESSURE: 1438900 699.802 20.4596 185.976 -60.1442 766.353 149.515 37.4434 141.502 -735.968 PRESSAVG: 1438900 735.516 -48.6729 56.9366 -48.6729 607.255 133.006 64.4003 118.685 -1305.41 GPRESSAVG: 1438900 731.1 -51.0847 58.6222 -31.6512 604.861 129.495 66.9307 116.72 -1308.43 ENERGY: 1438900 6301.5850 12268.7714 5070.9473 242.7408 -113319.2743 1250.5896 2.5742 0.0000 35156.3913 -53025.6746 308.0184 -88182.0659 -52841.5116 309.7313 -11903.8341 243.3956 456904.4217 12.4547 9.1776 SMD 1439000 -15.6808 -8.40765 -8.5586 0 0 -157.508 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1439000 -12256.2 61.681 291.19 61.681 -12656.8 347.367 291.794 346.057 -14094.8 GPRESSURE: 1439000 42.8056 -82.3596 250.39 61.044 -331.983 349.065 123.433 172.371 -2068.85 PRESSAVG: 1439000 795.329 21.4897 -35.3536 21.4897 501.494 89.5157 -29.7599 81.1749 -1184.84 GPRESSAVG: 1439000 805.26 17.4185 -32.7581 22.756 492.814 88.5524 -34.0867 80.3028 -1185.88 TIMING: 1439000 CPU: 4122.53, 0.0229936/step Wall: 4122.53, 0.0229936/step, 37.173 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1439000 6423.7669 12383.5712 4962.1305 249.3158 -113233.1872 1027.5200 3.4101 0.0000 35147.9590 -53035.5136 307.9446 -88183.4726 -52847.9617 310.0142 -13002.6285 -786.0089 457017.8219 37.3258 37.3979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1439000 WRITING COORDINATES TO DCD FILE AT STEP 1439000 WRITING COORDINATES TO RESTART FILE AT STEP 1439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1439000 FINISHED WRITING RESTART VELOCITIES SMD 1439100 -15.9048 -7.97462 -8.991 0 0 -7.6412 PRESSURE: 1439100 -10695.3 -428.302 173.667 -428.302 -11329 313.279 176.554 294.855 -12365.6 GPRESSURE: 1439100 1460.5 -289.847 187.731 -412.68 985.409 137.533 125.256 403.574 -600.708 PRESSAVG: 1439100 790.942 -96.226 -68.7011 -96.226 497.513 66.8035 -66.47 55.7429 -1205.85 GPRESSAVG: 1439100 785.914 -96.0963 -66.7698 -104.461 499.078 80.5661 -66.1067 60.4299 -1212.16 ENERGY: 1439100 6263.2422 12239.8793 5020.3670 238.5571 -113788.7737 1417.3189 4.2234 0.0000 35497.9354 -53107.2503 311.0108 -88605.1857 -52920.3985 309.6900 -11463.3148 615.0653 455058.4967 27.5352 24.2766 SMD 1439200 -15.7831 -7.53001 -9.03573 0 -0 7.54933 PRESSURE: 1439200 -11414.5 -151.458 -8.79397 -151.458 -10892.6 80.6753 3.05337 58.0369 -13215.1 GPRESSURE: 1439200 857.104 -143.89 193.267 -24.7901 1317.08 168.35 159.318 210.728 -1159.67 PRESSAVG: 1439200 671.181 -125.643 -40.7189 -125.643 680.483 86.3501 -35.661 67.1253 -1462.36 GPRESSAVG: 1439200 677.082 -127.886 -42.4628 -127.38 691.376 65.1607 -33.0157 73.0192 -1462.96 ENERGY: 1439200 6310.9238 12225.9234 5042.9184 273.9372 -113680.4684 1366.8587 4.3318 0.0000 35308.6847 -53146.8905 309.3527 -88455.5752 -52964.7893 309.4440 -11840.7274 338.1692 454785.5826 -36.8984 -31.4990 LDB: ============= START OF LOAD BALANCING ============== 4134.78 LDB: ============== END OF LOAD BALANCING =============== 4134.78 SMD 1439300 -16.2529 -7.66806 -8.60239 0 0 -143.338 PRESSURE: 1439300 -11808.4 -395.053 -176.425 -395.053 -11652.6 82.8162 -159.095 70.794 -14444 GPRESSURE: 1439300 227.568 -315.509 -75.7272 -156.347 170.788 51.4769 118.065 103.521 -2160.58 PRESSAVG: 1439300 784.936 -69.7573 1.60201 -69.7573 752.906 26.1662 15.8908 7.75667 -1553.77 GPRESSAVG: 1439300 782.394 -65.2808 -5.41328 -71.942 740.944 26.3168 17.8518 8.71512 -1538.92 ENERGY: 1439300 6397.3800 12203.6000 4985.0641 246.4103 -113295.0625 1154.8809 4.4093 0.0000 35235.9324 -53067.3854 308.7153 -88303.3178 -52880.6979 308.9546 -12635.0221 -587.4074 457573.5790 -5.3078 -5.1957 LDB: ============= START OF LOAD BALANCING ============== 4137.07 LDB: TIME 4137.07 LOAD: AVG 1.49278 MAX 1.53172 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21265 LDB: TIME 4137.07 LOAD: AVG 1.49278 MAX 1.53172 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21265 LDB: ============== END OF LOAD BALANCING =============== 4137.07 SMD 1439400 -16.677 -7.35623 -8.35421 0 0 -229.902 PRESSURE: 1439400 -10811.9 -29.4294 39.4062 -29.4294 -11358.5 -259.074 56.889 -268.566 -13328.3 GPRESSURE: 1439400 1285.34 7.43918 -1.20484 -136.239 796.865 -60.4516 -38.7141 -234.978 -1256.41 PRESSAVG: 1439400 769.916 -16.8114 92.3028 -16.8114 704.804 85.7147 110.373 79.4973 -1347.59 GPRESSAVG: 1439400 771.471 -16.0281 89.2896 -11.7327 713.561 93.9231 104.282 63.8887 -1352.99 ENERGY: 1439400 6310.9323 12233.5372 4996.6066 248.9675 -113569.2638 1293.2516 2.7581 0.0000 35401.6561 -53081.5543 310.1673 -88483.2104 -52891.3838 309.5059 -11832.9199 275.2627 456233.9976 42.3768 44.0131 SMD 1439500 -16.9144 -7.69931 -8.53313 0 0 -168.094 PRESSURE: 1439500 -11642.8 383.421 144.268 383.421 -11731.3 178.708 162.244 162.66 -13808.7 GPRESSURE: 1439500 752.668 169.844 41.5922 -15.3257 415.848 196.386 231.249 1.17861 -1567.68 PRESSAVG: 1439500 814.726 -5.35228 -8.0971 -5.35228 560.857 110.098 9.08411 99.8776 -1463.7 GPRESSAVG: 1439500 827.255 -9.94162 -6.06035 -14.3235 555.092 104.85 15.4611 111.828 -1462.63 ENERGY: 1439500 6350.1185 12382.1974 4982.2797 226.0166 -113261.2696 1115.2227 3.3828 0.0000 35068.7871 -53133.2647 307.2509 -88202.0518 -52942.2674 308.6978 -12394.2699 -133.0534 456675.7500 -29.3718 -26.7617 SMD 1439600 -16.5059 -7.18261 -8.89089 0 0 -44.1567 PRESSURE: 1439600 -11609.8 198.265 163.984 198.265 -11698.3 322.384 187.279 302.828 -13301.5 GPRESSURE: 1439600 869.671 256.175 241.526 316.392 568.532 286.961 242.634 13.6556 -1015.44 PRESSAVG: 1439600 828.231 36.9118 21.1849 36.9118 594.646 115.105 43.0564 96.6859 -1400.49 GPRESSAVG: 1439600 823.123 52.246 34.5287 44.3189 601.724 124.126 40.6706 94.1388 -1405.08 ENERGY: 1439600 6351.5340 12261.8225 4986.6598 244.9778 -113590.6903 1385.1781 4.7346 0.0000 35311.2089 -53044.5747 309.3749 -88355.7836 -52855.9058 308.4545 -12203.2088 140.9203 456284.4547 7.4612 6.5884 SMD 1439700 -16.4438 -7.54164 -8.92152 0 0 -33.8642 PRESSURE: 1439700 -11437.5 235.777 -44.0482 235.777 -11403.9 -76.6114 -25.4437 -100.622 -13833.4 GPRESSURE: 1439700 895.86 146.702 140.05 184.928 1028.15 24.0228 -119.051 0.0522551 -1542.8 PRESSAVG: 1439700 878.299 46.6634 39.1854 46.6634 635.953 36.5097 60.2719 15.7715 -1446.06 GPRESSAVG: 1439700 864.67 39.4868 27.1063 56.4023 628.756 28.6008 53.1953 12.104 -1441.13 ENERGY: 1439700 6385.7984 12273.2912 5010.4872 227.1814 -113414.9363 1311.0262 4.1373 0.0000 35174.6124 -53028.4022 308.1781 -88203.0146 -52852.2941 308.9993 -12224.9170 127.0684 457171.1396 22.7302 17.4307 SMD 1439800 -16.6837 -7.57059 -8.81283 0 0 -71.9684 PRESSURE: 1439800 -11578 32.069 -478.332 32.069 -11812.5 -54.4846 -464.963 -69.807 -13798.5 GPRESSURE: 1439800 728.169 -49.5269 -378.946 -38.728 648.16 -3.68554 -500.816 -49.5412 -1499.5 PRESSAVG: 1439800 849.488 25.3031 -30.2398 25.3031 653.073 42.4108 -14.6479 20.144 -1530.2 GPRESSAVG: 1439800 853.262 19.8853 -27.5804 23.5743 652.685 36.2481 -10.6196 29.5794 -1523.97 ENERGY: 1439800 6338.8060 12214.1363 5007.4787 237.6909 -113249.9503 1091.0770 2.5126 0.0000 35301.1694 -53057.0795 309.2869 -88358.2488 -52873.0863 308.9380 -12396.3341 -41.0582 456254.5984 -9.2132 -6.0068 SMD 1439900 -16.729 -7.44102 -9.04465 0 -0 8.21417 PRESSURE: 1439900 -10775.3 371.954 25.5986 371.954 -11377.4 -59.7036 35.655 -78.6514 -13736.8 GPRESSURE: 1439900 1347.46 318.017 73.6861 205.681 1145 146.795 25.6479 -25.708 -1368.11 PRESSAVG: 1439900 780.267 58.7744 -47.0215 58.7744 699.986 101.325 -30.6388 82.8085 -1478.7 GPRESSAVG: 1439900 778.501 49.5593 -53.2474 54.3872 699.676 115.395 -31.2737 71.602 -1489.62 ENERGY: 1439900 6396.4666 12210.0266 5022.9221 260.7264 -113688.2551 1481.1482 3.4004 0.0000 35280.7570 -53032.8079 309.1081 -88313.5650 -52851.9945 308.9836 -11963.1716 374.7867 455570.7353 0.5160 -3.8153 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1440000 -16.9094 -7.41877 -8.44952 0 0 -198.877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1440000 -10507.2 216.637 -182.074 216.637 -11236.6 -90.1473 -174.131 -112.471 -13512.3 GPRESSURE: 1440000 1250.6 256.873 -122.337 -2.95523 978.038 19.9143 -260.351 138.647 -1101.1 PRESSAVG: 1440000 770.413 25.2176 33.1972 25.2176 652.701 -17.4557 39.3304 -42.151 -1490.66 GPRESSAVG: 1440000 764.986 33.3017 41.9258 26.6844 654.853 -20.5318 35.0792 -45.0958 -1484.77 TIMING: 1440000 CPU: 4145.51, 0.0229756/step Wall: 4145.51, 0.0229756/step, 37.1375 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440000 6225.5143 12285.8850 5011.1923 250.0261 -113712.6533 1559.3541 3.6081 0.0000 35368.2101 -53008.8634 309.8743 -88377.0734 -52821.1551 309.3478 -11752.0530 375.8459 455170.6731 -22.5150 -21.6437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1440000 WRITING COORDINATES TO DCD FILE AT STEP 1440000 WRITING COORDINATES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART VELOCITIES SMD 1440100 -16.4117 -7.47947 -8.69814 0 0 -112.854 PRESSURE: 1440100 -11219.2 371.775 130.637 371.775 -11295.1 138.364 140.534 120.937 -14049.5 GPRESSURE: 1440100 584.963 110.71 85.0487 73.35 757.991 310.007 91.7265 189.747 -1692.5 PRESSAVG: 1440100 783.634 -14.5665 -10.7251 -14.5665 602.937 37.4707 -0.623001 19.1218 -1365.88 GPRESSAVG: 1440100 788.25 -8.42939 -13.0148 -17.0337 609.379 36.8267 12.2882 34.1265 -1366.46 ENERGY: 1440100 6401.8657 12110.5484 5006.7687 223.6704 -113363.4327 1395.6483 4.3353 0.0000 35192.7232 -53027.8728 308.3368 -88220.5959 -52842.6467 309.5512 -12187.9047 -116.5164 455554.2039 6.8969 10.3889 SMD 1440200 -16.3961 -7.78558 -8.7766 0 0 -85.9461 PRESSURE: 1440200 -10962.7 342.329 -60.4198 342.329 -11264.6 -40.9797 -50.9306 -46.0441 -13422.1 GPRESSURE: 1440200 1141.62 128.308 -206.452 40.1819 909.09 134.395 -25.9461 -19.5388 -980.413 PRESSAVG: 1440200 771.732 -38.4396 46.1805 -38.4396 677.165 36.1518 54.6447 24.3101 -1379.41 GPRESSAVG: 1440200 780.167 -39.9927 53.0902 -45.2691 676.719 35.105 40.1309 11.5788 -1381.97 ENERGY: 1440200 6327.1872 12248.6025 5016.0346 255.3740 -113591.4388 1438.9782 4.1745 0.0000 35344.2472 -52956.8406 309.6643 -88301.0878 -52767.3857 309.0704 -11883.1223 356.7648 455320.0482 23.1615 24.9724 SMD 1440300 -16.6432 -8.19027 -8.92833 0 0 -33.5836 PRESSURE: 1440300 -11703.4 463.149 44.6564 463.149 -12316.1 -166.233 52.072 -168.783 -13881.2 GPRESSURE: 1440300 483.354 106.313 209.989 21.1467 -66.3209 -194.578 114.529 -85.2957 -1663.13 PRESSAVG: 1440300 729.044 98.7485 -62.9008 98.7485 587.189 71.8422 -49.7437 66.4019 -1290.28 GPRESSAVG: 1440300 727.305 99.6796 -69.0998 97.6092 584.839 73.6321 -44.4263 62.1854 -1294.81 ENERGY: 1440300 6354.4602 12295.0957 4981.6256 251.0760 -113148.0121 1163.6801 2.2784 0.0000 35102.4107 -52997.3855 307.5455 -88099.7961 -52807.1332 308.6661 -12633.5803 -415.3644 457565.3017 8.6504 5.7786 SMD 1440400 -16.4274 -7.82572 -8.82522 0 0 -69.7492 PRESSURE: 1440400 -11046.6 -12.5849 -13.1561 -12.5849 -11968.5 -81.0112 3.40013 -85.6494 -13166 GPRESSURE: 1440400 1183.8 -102.001 -111.986 60.5334 513.538 -121.813 0.95215 -29.6957 -1381.63 PRESSAVG: 1440400 787.954 -21.3189 -8.99567 -21.3189 654.412 70.4765 4.84183 68.9253 -1385.61 GPRESSAVG: 1440400 784.9 -18.3887 -12.9219 -19.3385 659.903 65.4482 11.7402 81.8455 -1387.61 ENERGY: 1440400 6347.4760 12282.5971 4982.1830 245.1259 -113601.1679 1458.6030 3.2322 0.0000 35261.0490 -53020.9017 308.9354 -88281.9506 -52834.8506 308.8360 -12060.3645 105.2368 456034.0465 18.9188 19.0627 SMD 1440500 -16.2186 -7.48784 -8.90932 0 0 -40.8805 PRESSURE: 1440500 -11219.2 4.24265 33.2295 4.24265 -12248.2 138.736 45.7937 131.174 -13562.5 GPRESSURE: 1440500 996.425 -94.0286 99.6819 -88.1246 541.174 -21.1473 34.3752 -228.208 -1427.35 PRESSAVG: 1440500 655.14 -63.9175 -14.5256 -63.9175 596.994 110.946 -1.52391 105.314 -1386.5 GPRESSAVG: 1440500 651.918 -49.8665 -9.15306 -61.1368 591.611 120.545 -8.21307 93.1123 -1383.22 ENERGY: 1440500 6348.1657 12089.5308 4985.0580 247.5517 -113302.9047 1268.7917 2.9550 0.0000 35409.4228 -52951.4290 310.2353 -88360.8518 -52767.6307 309.2231 -12343.2699 36.7496 456647.2013 -44.7893 -46.5628 SMD 1440600 -16.6006 -7.29897 -8.78385 0 0 -84.8175 PRESSURE: 1440600 -11665.9 69.6771 -279.701 69.6771 -11984.4 85.2889 -273.335 82.3138 -13651.8 GPRESSURE: 1440600 503.879 -52.4283 16.9714 -79.7361 318.167 91.7183 -141.463 35.5299 -1489.68 PRESSAVG: 1440600 813.216 18.7371 65.3772 18.7371 611.936 94.1088 77.4363 85.3589 -1387.06 GPRESSAVG: 1440600 811.792 5.67518 70.215 15.8228 607.417 77.1035 79.2937 91.1083 -1383.33 ENERGY: 1440600 6388.9319 12160.3025 5051.3810 240.9939 -113388.8509 1225.9730 1.5669 0.0000 35316.2914 -53003.4103 309.4194 -88319.7017 -52819.0120 309.4937 -12434.0273 -222.5451 455997.7160 12.6970 11.9608 SMD 1440700 -16.191 -7.34572 -8.52326 0 0 -175.693 PRESSURE: 1440700 -11060.5 477.514 7.85624 477.514 -11159.6 -125.746 12.4268 -134.98 -13190 GPRESSURE: 1440700 839.437 243.406 32.553 262.47 946.507 -16.0964 122.629 -253.631 -1252.31 PRESSAVG: 1440700 613.354 75.5186 7.91878 75.5186 519.851 154.313 14.1567 150.246 -1278.72 GPRESSAVG: 1440700 618.307 64.0033 8.9952 77.1529 515.131 151.746 13.867 152.053 -1284.62 ENERGY: 1440700 6430.5157 12089.2645 4986.1096 231.0652 -113416.2134 1288.9847 1.2493 0.0000 35397.4452 -52991.5793 310.1304 -88389.0245 -52805.3049 310.0647 -11803.3888 177.8778 455322.5205 -48.5033 -50.3943 SMD 1440800 -16.1471 -7.38948 -8.42322 0 0 -210.793 PRESSURE: 1440800 -11122.6 110.541 -41.3431 110.541 -11692.5 219.21 -37.7457 209.157 -13768.6 GPRESSURE: 1440800 873.319 31.5681 82.7586 -23.5792 565.712 199.041 129.743 57.2757 -1713.13 PRESSAVG: 1440800 887.143 62.4511 54.7218 62.4511 480.676 64.5546 59.6777 54.5456 -1373.74 GPRESSAVG: 1440800 885.43 67.8757 58.9307 60.8808 486.939 75.4964 59.7552 45.0033 -1362.6 ENERGY: 1440800 6417.9370 12218.4086 5000.5180 244.0558 -113264.6019 1101.7224 2.0908 0.0000 35281.4455 -52998.4237 309.1141 -88279.8692 -52814.5678 309.0425 -12194.5404 -91.3652 456373.5173 -1.9737 3.2545 SMD 1440900 -16.4085 -7.4715 -8.8988 0 0 -45.9271 PRESSURE: 1440900 -11423.6 207.5 264.234 207.5 -11355.1 37.2348 273.235 20.7989 -12758.5 GPRESSURE: 1440900 1017.68 164.319 314.884 39.2841 879.156 9.22134 184.738 65.9051 -897.152 PRESSAVG: 1440900 779.311 40.7778 -41.3609 40.7778 624.099 144.158 -34.4125 130.274 -1399.53 GPRESSAVG: 1440900 788.923 53.1904 -56.5244 45.3189 631.576 140.281 -32.2879 135.466 -1405.79 ENERGY: 1440900 6372.6532 12009.1957 4979.0538 236.0451 -113432.5982 1513.6244 2.1862 0.0000 35261.6615 -53058.1784 308.9407 -88319.8399 -52877.6724 309.0505 -11845.7336 333.2277 454652.2456 1.2936 4.9012 SMD 1441000 -16.8631 -7.24091 -9.14062 0 -0 37.7332 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1441000 -11154.9 51.4146 352.957 51.4146 -10899.5 616.938 358.47 602.821 -12876.5 GPRESSURE: 1441000 1188.16 233.568 115.097 9.37251 1263.65 399.243 188.966 365.498 -945.526 PRESSAVG: 1441000 758.131 87.7383 15.9388 87.7383 653.605 183.635 25.6861 169.593 -1324.48 GPRESSAVG: 1441000 753.743 74.9871 15.7939 93.8744 646.657 178.495 24.0419 164.632 -1324.73 TIMING: 1441000 CPU: 4168.6, 0.0230969/step Wall: 4168.6, 0.0230969/step, 37.3271 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1441000 6321.1367 12089.7707 4940.7782 242.8401 -113532.0445 1390.9898 2.4198 0.0000 35422.7762 -53121.3330 310.3523 -88544.1092 -52928.8010 309.5774 -11643.6302 502.0923 454639.6006 29.0862 25.2237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1441000 WRITING COORDINATES TO DCD FILE AT STEP 1441000 WRITING COORDINATES TO RESTART FILE AT STEP 1441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1441000 FINISHED WRITING RESTART VELOCITIES SMD 1441100 -17.0672 -6.82197 -8.95146 0 0 -28.3251 PRESSURE: 1441100 -11631.4 71.2055 12.8092 71.2055 -11041.1 -35.1426 18.2055 -48.8721 -13253.9 GPRESSURE: 1441100 1190.06 63.2751 -58.3179 -49.2072 1260.96 -40.362 152.633 -121.511 -1093.38 PRESSAVG: 1441100 666.514 57.1814 59.3763 57.1814 694.487 67.2357 66.924 53.1632 -1341.98 GPRESSAVG: 1441100 667.954 60.9429 64.808 43.722 695.185 75.294 68.5117 64.828 -1337.77 ENERGY: 1441100 6380.8962 12109.4122 4947.7142 265.2625 -113558.5530 1505.4810 2.2208 0.0000 35187.5356 -53160.0305 308.2913 -88347.5660 -52974.0242 307.9643 -11975.4861 452.5430 454009.8120 6.3414 8.4575 SMD 1441200 -17.2775 -6.94564 -8.85994 0 0 -60.4676 PRESSURE: 1441200 -11487 226.032 71.9599 226.032 -11306.6 62.8317 76.0547 55.2772 -13520.8 GPRESSURE: 1441200 778.222 140.881 295.509 116.687 854.2 -112.106 84.7559 110.369 -1337 PRESSAVG: 1441200 611.673 165.221 54.352 165.221 545.835 2.89372 57.0482 -7.81348 -1228.42 GPRESSAVG: 1441200 610.403 162.943 48.5469 170.839 548.156 5.3183 56.5332 -10.3182 -1235.64 ENERGY: 1441200 6375.6390 12112.5611 4925.1253 265.2968 -113538.0040 1337.4097 1.8540 0.0000 35298.4458 -53221.6723 309.2630 -88520.1181 -53034.7694 309.4045 -12104.7933 98.4743 454444.0486 -23.6356 -25.6950 SMD 1441300 -17.3033 -7.09547 -8.98958 0 0 -15.7771 PRESSURE: 1441300 -11693.4 342.351 50.653 342.351 -11363.7 97.6769 61.3532 89.4714 -13751.3 GPRESSURE: 1441300 423.648 198.092 206.456 224.452 688.712 69.604 112.557 7.01935 -1542.96 PRESSAVG: 1441300 711.136 84.356 15.8178 84.356 635.228 33.6888 22.2922 25.6013 -1283.64 GPRESSAVG: 1441300 703.342 73.1125 19.1432 91.8147 636.534 25.3552 28.0678 34.044 -1293.5 ENERGY: 1441300 6399.3895 12153.9270 5011.5586 254.6808 -113435.8218 1268.7998 2.4377 0.0000 35062.2528 -53282.7756 307.1937 -88345.0284 -53098.8821 308.0304 -12269.4419 -143.5339 455534.6366 20.9074 15.4592 SMD 1441400 -16.9671 -6.99565 -8.75811 0 0 -96.5374 PRESSURE: 1441400 -12030.4 153.865 -236.659 153.865 -11628.2 96.2246 -229.085 93.257 -12946.9 GPRESSURE: 1441400 361.561 78.7076 -108.189 97.0394 653.169 -134.843 -176.559 58.5452 -827.249 PRESSAVG: 1441400 579.532 57.6503 15.7538 57.6503 672.288 -47.1661 26.1717 -54.3833 -1294.98 GPRESSAVG: 1441400 580.383 63.9914 20.0171 48.9736 677.476 -47.9288 10.5461 -55.1391 -1288.46 ENERGY: 1441400 6491.3887 12185.0097 4900.3673 240.5483 -113371.0514 1195.7031 3.0053 0.0000 35114.5953 -53240.4338 307.6522 -88355.0291 -53055.9361 308.2773 -12201.8132 62.4937 454255.6742 -14.3858 -10.2002 SMD 1441500 -16.8577 -7.48843 -9.10348 0 -0 23.0949 PRESSURE: 1441500 -11585.9 150.159 72.8796 150.159 -11724.3 11.9629 78.6322 11.0356 -13157 GPRESSURE: 1441500 552.897 257.799 91.0455 136.039 465.462 -16.4292 108.64 97.1789 -1514.27 PRESSAVG: 1441500 586.879 104.204 79.5778 104.204 690.547 31.5721 89.0595 28.2002 -1288.36 GPRESSAVG: 1441500 595.187 110.736 77.456 107.673 699.432 36.4324 97.0118 17.7823 -1290.97 ENERGY: 1441500 6500.1724 12110.9387 4931.9244 242.0705 -113637.1868 1350.3678 3.8128 0.0000 35169.7639 -53328.1363 308.1356 -88497.9002 -53148.9007 308.5864 -12155.7278 -165.3034 453806.8864 -3.6439 1.2173 SMD 1441600 -16.8525 -7.68504 -9.50424 0 -0 161.97 PRESSURE: 1441600 -11894.5 213.368 -132.965 213.368 -11584 -158.009 -123.526 -171.228 -12514 GPRESSURE: 1441600 421.782 31.1264 -170.547 30.6326 714.603 -161.419 -80.6168 -136.878 -926.723 PRESSAVG: 1441600 658.634 35.6113 111.297 35.6113 632.706 -49.9475 118.003 -56.5612 -1198.74 GPRESSAVG: 1441600 659.965 27.4522 108.582 26.3496 626.619 -39.181 112.427 -56.8199 -1197.71 ENERGY: 1441600 6494.0197 12149.9396 4928.7541 250.4030 -113253.8445 1194.2421 4.0245 0.0000 34985.0847 -53247.3767 306.5176 -88232.4615 -53063.9433 307.8264 -11997.4852 69.8875 454317.7069 30.8652 29.6254 SMD 1441700 -16.4212 -7.953 -8.97467 0 0 -22.3493 PRESSURE: 1441700 -12259.3 11.6493 277.492 11.6493 -11330.9 109.781 288.967 96.4263 -13201.7 GPRESSURE: 1441700 38.0106 -109.649 161.353 -217.002 577.116 149.025 277.722 39.1971 -1376.25 PRESSAVG: 1441700 552.92 25.1492 10.2744 25.1492 701.932 135.301 17.5993 122.211 -1214.92 GPRESSAVG: 1441700 559.175 24.6855 14.8396 31.1683 693.641 116.661 19.7494 115.99 -1213.11 ENERGY: 1441700 6440.8897 12231.1607 4932.3559 245.2742 -113155.5930 897.3397 4.0132 0.0000 35188.7346 -53215.8250 308.3018 -88404.5596 -53030.6871 309.1213 -12263.9461 -253.7071 455362.5902 13.3113 13.2355 SMD 1441800 -15.8117 -7.4421 -8.48602 0 0 -192.449 PRESSURE: 1441800 -12096.8 161.149 -369.335 161.149 -11033 319.821 -359.214 315.892 -13467.4 GPRESSURE: 1441800 449.905 10.5699 -328.689 215.129 820.574 140.738 -245.184 88.144 -1429.42 PRESSAVG: 1441800 487.58 76.3956 -79.8044 76.3956 736.662 77.4459 -69.7943 70.7133 -1314.58 GPRESSAVG: 1441800 479.841 76.8257 -82.5793 80.9418 743.966 83.924 -60.6597 72.3212 -1312 ENERGY: 1441800 6470.2428 12103.1461 4927.0192 255.6154 -113127.3760 1027.8879 3.8290 0.0000 35232.1204 -53107.5154 308.6819 -88339.6358 -52926.6957 309.2375 -12199.0744 -52.9789 455062.5294 -30.1142 -29.3972 SMD 1441900 -15.9311 -7.67805 -8.39876 0 0 -223.112 PRESSURE: 1441900 -11979.5 241.673 -195.29 241.673 -11841 127.961 -191.543 116.058 -13541.8 GPRESSURE: 1441900 601.221 181.927 -13.2237 112.778 403.773 -149.11 -162.865 68.1635 -1360.46 PRESSAVG: 1441900 604.692 12.3488 17.2029 12.3488 698.505 82.3592 20.861 72.7255 -1298.38 GPRESSAVG: 1441900 600.35 14.2125 19.2688 10.3022 692.07 83.9797 14.7101 77.9581 -1288.72 ENERGY: 1441900 6416.0305 12199.6308 4976.7262 259.4541 -113523.7248 1232.9087 2.8105 0.0000 35307.0789 -53129.0851 309.3387 -88436.1640 -52936.7231 309.0216 -12454.0906 -118.4901 455144.5483 1.6071 1.2327 SMD 1442000 -15.8731 -8.00816 -8.56009 0 0 -167.414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1442000 -11655.1 -215.867 -11.2416 -215.867 -11668.2 35.6675 -2.97035 28.6637 -13411.3 GPRESSURE: 1442000 873.192 -346.951 -44.0609 -204.039 666.814 -74.4347 -71.5395 49.5478 -1188.04 PRESSAVG: 1442000 666.777 13.3538 -101.469 13.3538 742.385 239.388 -95.6648 229.5 -1321.57 GPRESSAVG: 1442000 670.692 12.1712 -102.75 16.9649 746.981 235.686 -99.4578 227.397 -1334.83 TIMING: 1442000 CPU: 4191.45, 0.0228462/step Wall: 4191.45, 0.0228462/step, 36.9156 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1442000 6360.8092 12167.5184 5007.6058 252.2224 -113697.6703 1318.7424 2.7275 0.0000 35346.6492 -53241.3954 309.6854 -88588.0446 -53050.8577 309.2082 -12244.8614 117.3227 455188.1473 29.1977 27.6137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1442000 WRITING COORDINATES TO DCD FILE AT STEP 1442000 WRITING COORDINATES TO RESTART FILE AT STEP 1442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1442000 FINISHED WRITING RESTART VELOCITIES SMD 1442100 -16.0679 -8.0312 -8.46798 0 0 -199.759 PRESSURE: 1442100 -11747.2 -102.03 -5.23852 -102.03 -11722.3 178.134 0.999587 166.425 -13453 GPRESSURE: 1442100 508.433 -146.095 -35.119 -237.236 498.295 56.464 20.2944 146.161 -1266.91 PRESSAVG: 1442100 599.295 -57.704 11.7084 -57.704 640.514 58.3681 17.6343 47.6392 -1225.31 GPRESSAVG: 1442100 606.735 -56.3312 10.9765 -55.3495 634.748 70.534 20.7174 49.7887 -1225.83 ENERGY: 1442100 6391.5091 12171.4572 5012.6163 263.5963 -113649.2295 1328.5365 2.2832 0.0000 35200.8723 -53278.3586 308.4082 -88479.2309 -53089.4551 309.2597 -12307.4798 -86.7257 454681.2620 4.8339 5.2161 SMD 1442200 -16.1269 -8.31266 -8.21351 0 0 -288.506 PRESSURE: 1442200 -11450.8 -177.779 -63.8791 -177.779 -11096.1 22.964 -56.1541 15.4223 -13167.6 GPRESSURE: 1442200 873.174 -142.31 6.02874 -296.809 940.03 11.5326 65.3599 154.57 -982.079 PRESSAVG: 1442200 637.622 10.3951 -5.42232 10.3951 619.399 175.285 1.7146 166.826 -1225.47 GPRESSAVG: 1442200 635.933 13.2835 -5.95782 5.84256 620.235 162.847 4.31573 174.33 -1213.46 ENERGY: 1442200 6318.8343 12262.6658 4990.0930 246.6738 -113352.1021 1103.8939 2.4745 0.0000 35171.1414 -53256.3254 308.1477 -88427.4668 -53067.6062 309.0687 -11904.8282 277.0414 454748.7788 10.5171 14.2376 SMD 1442300 -15.9163 -8.08128 -7.9572 0 0 -377.898 PRESSURE: 1442300 -12016.7 -215.021 94.9561 -215.021 -12167.7 97.9902 109.032 84.477 -13085.1 GPRESSURE: 1442300 672.297 -63.3479 79.511 18.7614 222.364 123.41 86.2453 134.259 -1227.4 PRESSAVG: 1442300 566.041 -75.5467 -68.803 -75.5467 632.722 27.1441 -56.8418 14.5615 -1184.21 GPRESSAVG: 1442300 564.209 -75.8449 -58.6697 -74.6978 635.854 35.6525 -54.83 6.02748 -1187.42 ENERGY: 1442300 6416.2241 12179.8219 4950.3071 240.8899 -113387.5899 1168.8633 2.2630 0.0000 35145.7151 -53283.5056 307.9249 -88429.2207 -53097.5790 308.2918 -12423.1821 -110.9140 454727.3119 4.8520 4.2130 SMD 1442400 -15.3347 -8.42462 -8.2349 0 0 -281.773 PRESSURE: 1442400 -12327.2 348.681 115.265 348.681 -11429.2 -338.013 124.022 -354.853 -13537 GPRESSURE: 1442400 416.92 441.964 72.8487 266.905 831.996 18.2991 123.066 -203.559 -1334.37 PRESSAVG: 1442400 557.664 -31.7197 20.7648 -31.7197 641.763 75.2566 29.163 56.9152 -1183.45 GPRESSAVG: 1442400 558.952 -31.1597 13.5013 -27.7212 632.093 65.2655 30.8714 68.9848 -1182.34 ENERGY: 1442400 6447.4386 12290.8997 4950.8534 252.9578 -113523.6697 1228.6310 3.0226 0.0000 34991.5669 -53358.2998 306.5743 -88349.8667 -53175.6251 307.8692 -12431.1323 -28.4831 454508.7803 5.3253 2.9026 SMD 1442500 -14.9962 -8.37258 -7.77946 0 0 -440.339 PRESSURE: 1442500 -11201.7 -5.41512 87.855 -5.41512 -11106.9 48.9142 93.6117 46.3978 -13419.1 GPRESSURE: 1442500 962.08 14.7739 -49.5017 -62.6741 1039.92 33.7965 93.2263 -122.531 -1103.21 PRESSAVG: 1442500 658.991 8.37063 36.9912 8.37063 625.493 -45.5006 41.9818 -55.8723 -1305.18 GPRESSAVG: 1442500 652.502 -8.65956 36.9362 1.97667 628.628 -41.4823 41.1859 -73.8566 -1300.5 ENERGY: 1442500 6439.2050 12176.8364 4945.8725 232.3717 -113410.9417 1318.7111 1.9794 0.0000 34976.5113 -53319.4544 306.4424 -88295.9657 -53142.5780 308.0497 -11909.2017 299.5964 453779.0040 -6.8983 -6.4580 SMD 1442600 -15.2985 -8.19024 -8.59278 0 0 -158.139 PRESSURE: 1442600 -11962.8 48.163 -264.779 48.163 -11808.5 -4.26821 -261.355 -9.94506 -13765.4 GPRESSURE: 1442600 458.508 2.32684 -84.392 -1.78829 375.108 19.7684 -123.962 -115.936 -1742.81 PRESSAVG: 1442600 691.735 3.34676 92.1837 3.34676 631.708 -78.8653 100.279 -84.9949 -1176.59 GPRESSAVG: 1442600 694.368 13.8936 89.63 5.84539 637.825 -68.6766 100.772 -92.075 -1190.41 ENERGY: 1442600 6406.8353 12231.2351 5002.6816 232.0752 -113271.9072 1080.0246 2.0796 0.0000 35102.4045 -53214.5712 307.5454 -88316.9758 -53029.2282 308.9433 -12512.2339 -303.0646 455542.4895 48.9514 47.2617 SMD 1442700 -15.6417 -8.4568 -9.05246 0 -0 1.20146 PRESSURE: 1442700 -11431 -313.679 418.652 -313.679 -11625.6 -169.904 417.375 -182.295 -13363.3 GPRESSURE: 1442700 776.432 -308.252 289.443 -287.431 490.574 -116.419 196.639 -58.5751 -1186.03 PRESSAVG: 1442700 590.684 -15.0013 41.7492 -15.0013 703.643 -122.989 43.9337 -129.881 -1372.23 GPRESSAVG: 1442700 593.676 -11.1095 51.0106 -20.7293 701.341 -121.532 39.9141 -110.543 -1378.41 ENERGY: 1442700 6440.7138 12245.8515 4968.9784 256.1384 -113218.4059 1154.7412 3.1586 0.0000 34790.5414 -53358.2827 304.8131 -88148.8241 -53173.0036 308.0252 -12139.9656 26.9936 454058.4150 -25.9689 -27.7990 SMD 1442800 -16.1033 -8.08311 -8.82021 0 0 -79.8268 PRESSURE: 1442800 -11799.9 2.90922 174.697 2.90922 -11777 -217.54 174.855 -234.133 -13253 GPRESSURE: 1442800 447.541 -15.2569 228.655 100.708 467.659 -71.6922 94.0859 -311.046 -942.041 PRESSAVG: 1442800 570.057 -10.231 96.5723 -10.231 687.389 -73.4821 93.766 -88.3679 -1296.07 GPRESSAVG: 1442800 563.488 -18.2699 88.4851 -11.3333 686.97 -73.2035 84.9533 -86.749 -1277.65 ENERGY: 1442800 6406.0207 12117.7439 4986.4097 250.0197 -113486.7009 1103.9755 2.8922 0.0000 35177.3816 -53442.2575 308.2023 -88619.6391 -53256.8278 308.3702 -12276.6243 -8.9470 453722.6415 -12.8754 -9.0650 SMD 1442900 -16.8418 -7.48397 -8.67172 0 0 -131.76 PRESSURE: 1442900 -11419.3 302.487 62.0232 302.487 -11745.8 -104.077 64.8201 -124.204 -13738.6 GPRESSURE: 1442900 829.972 284.016 132.332 180.881 421.741 -84.2017 129.378 -71.9311 -1586.75 PRESSAVG: 1442900 653.734 -77.9971 23.3855 -77.9971 685.756 -61.8229 23.4373 -78.8817 -1344.59 GPRESSAVG: 1442900 655.581 -72.7523 17.15 -73.3178 686.862 -66.2589 35.8096 -87.937 -1343.07 ENERGY: 1442900 6475.4411 12200.6452 4980.9317 233.3643 -113366.0007 1069.3060 3.0349 0.0000 34903.9449 -53499.3325 305.8067 -88403.2775 -53315.7838 307.9818 -12301.2394 -111.6791 454521.7469 -1.6987 -0.2093 SMD 1443000 -17.0251 -7.28037 -9.05137 0 0 -0.217474 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1443000 -11597 -41.51 -284.393 -41.51 -11548.1 -139.187 -277.5 -166.608 -13230.4 GPRESSURE: 1443000 670.828 -166.96 -212.046 -5.54381 671.668 -139.472 -421.103 -27.8619 -1215.77 PRESSAVG: 1443000 639.304 10.798 99.9208 10.798 725.029 -57.3476 106.742 -81.7647 -1325.48 GPRESSAVG: 1443000 637.108 2.25097 108.709 19.8377 727.861 -61.8769 110.911 -70.296 -1329.18 TIMING: 1443000 CPU: 4214.27, 0.022823/step Wall: 4214.27, 0.022823/step, 36.8718 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1443000 6395.0734 12090.6303 5006.3140 250.4789 -113465.5383 1269.8964 5.4971 0.0000 34976.7821 -53470.8660 306.4448 -88447.6481 -53291.1946 307.5298 -12125.1597 42.2422 453660.4862 12.9503 11.9307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1443000 WRITING COORDINATES TO DCD FILE AT STEP 1443000 WRITING COORDINATES TO RESTART FILE AT STEP 1443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1443000 FINISHED WRITING RESTART VELOCITIES SMD 1443100 -16.4883 -7.70991 -8.80717 0 0 -85.4009 PRESSURE: 1443100 -11627.1 8.77832 -12.9751 8.77832 -10999.5 -74.0429 -6.71959 -103.766 -13096.2 GPRESSURE: 1443100 855.428 -115.046 68.72 -84.0026 1117.28 -29.9254 42.4979 -55.6155 -632.203 PRESSAVG: 1443100 608.18 -92.7489 28.0445 -92.7489 545.497 55.5894 36.5607 27.6286 -1244.13 GPRESSAVG: 1443100 617.551 -84.0538 28.7968 -101.893 541.814 50.7537 33.9596 20.8193 -1253.43 ENERGY: 1443100 6341.1901 12072.0435 4987.5193 246.3652 -113480.5102 1204.2938 5.5438 0.0000 35171.9934 -53451.5610 308.1551 -88623.5544 -53259.2135 307.8134 -11907.6032 446.8344 453733.5870 -30.1516 -31.3550 SMD 1443200 -16.524 -7.75318 -8.42044 0 0 -220.095 PRESSURE: 1443200 -12208.5 169.792 -122.728 169.792 -11663.8 -169.84 -114.7 -202.538 -13900.5 GPRESSURE: 1443200 211.075 3.06127 -137.57 -32.1597 270.652 -223.581 101.973 -189.679 -1560.14 PRESSAVG: 1443200 713.038 58.0278 -18.6439 58.0278 580.743 -8.65124 -11.7326 -40.6981 -1338.01 GPRESSAVG: 1443200 712.282 60.0048 -25.3628 58.7678 578.997 -3.74472 -15.9868 -40.4962 -1335.93 ENERGY: 1443200 6519.5063 12195.4584 4966.8998 221.1842 -113458.5339 1127.4061 4.2870 0.0000 34952.3447 -53471.4474 306.2307 -88423.7920 -53284.6424 307.5998 -12590.9256 -359.4722 454973.6052 -14.7422 -14.8824 LDB: ============= START OF LOAD BALANCING ============== 4226.47 LDB: ============== END OF LOAD BALANCING =============== 4226.47 SMD 1443300 -16.4889 -8.05951 -8.49595 0 0 -194.211 PRESSURE: 1443300 -11583.4 95.7272 101.008 95.7272 -11947.2 -20.1938 108.047 -48.6837 -13212.6 GPRESSURE: 1443300 705.947 -22.4969 16.4552 -1.57077 546.134 -110.347 258.791 225.485 -1111.84 PRESSAVG: 1443300 647.311 -92.1868 78.6157 -92.1868 590.145 35.5138 87.7904 6.09483 -1174.55 GPRESSAVG: 1443300 651.538 -95.4669 81.3196 -97.9072 591.853 39.6074 90.415 5.93147 -1171.92 ENERGY: 1443300 6376.5893 12091.4830 4959.6308 251.2760 -113908.0896 1465.5257 3.3593 0.0000 35279.7935 -53480.4320 309.0996 -88760.2255 -53294.5499 308.1942 -12247.7131 46.7465 454729.5626 20.9678 23.8233 LDB: ============= START OF LOAD BALANCING ============== 4228.77 LDB: TIME 4228.77 LOAD: AVG 1.50683 MAX 1.56243 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22591 LDB: TIME 4228.77 LOAD: AVG 1.50683 MAX 1.56243 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22591 LDB: ============== END OF LOAD BALANCING =============== 4228.77 SMD 1443400 -15.969 -7.88932 -8.64921 0 0 -141.316 PRESSURE: 1443400 -11873.7 -280.601 -90.4749 -280.601 -11623.2 -197.192 -81.4813 -226.677 -13967 GPRESSURE: 1443400 369.162 -130.262 -19.6954 -140.663 436.711 -110.976 169.313 -126.949 -1691.51 PRESSAVG: 1443400 613.983 -120.885 19.9335 -120.885 598.183 44.2679 25.265 15.0288 -1213.99 GPRESSAVG: 1443400 607.643 -125.414 22.1051 -116.02 599.402 34.8385 23.9145 4.62752 -1212.81 ENERGY: 1443400 6328.7402 12186.7947 5016.3765 252.4640 -113704.5613 1259.8932 3.7601 0.0000 35121.3883 -53535.1443 307.7118 -88656.5325 -53342.4693 307.9459 -12487.9947 -295.2133 455695.3656 -0.6066 -1.9212 SMD 1443500 -15.6939 -7.95344 -8.53919 0 0 -179.885 PRESSURE: 1443500 -11830.1 -213.429 -61.4213 -213.429 -12109.5 -228.081 -51.2341 -256.278 -13950.7 GPRESSURE: 1443500 677.274 -178.263 17.8389 -226.246 215.807 -147.736 231.02 -98.7963 -1712.65 PRESSAVG: 1443500 696.382 -52.3233 94.1535 -52.3233 613.088 -37.3924 105.434 -68.2474 -1266.62 GPRESSAVG: 1443500 696.81 -51.3933 94.0808 -45.3598 617.524 -30.2653 99.1376 -52.7166 -1272.23 ENERGY: 1443500 6371.7925 12145.6544 4999.7132 239.7775 -113865.2418 1300.8479 3.9958 0.0000 35396.7517 -53406.7089 310.1243 -88803.4606 -53215.5263 308.0601 -12630.1035 -273.1908 456136.7183 14.2838 14.0348 SMD 1443600 -15.8428 -8.0496 -8.48475 0 0 -199.146 PRESSURE: 1443600 -12080.9 -85.1725 146.058 -85.1725 -11653.1 383.489 154.748 354.578 -13049.7 GPRESSURE: 1443600 685.289 -157.257 333.156 -60.7083 852.177 151.64 188.451 115.105 -757.539 PRESSAVG: 1443600 547.533 -147.131 85.7565 -147.131 580.558 41.0838 94.8597 11.9582 -1218.66 GPRESSAVG: 1443600 552.216 -149.282 81.9879 -142.592 577.936 42.8324 101.929 10.4606 -1215.31 ENERGY: 1443600 6543.0057 12143.4371 4981.0343 252.4344 -113776.5810 1359.7222 3.4799 0.0000 35084.0255 -53409.4420 307.3844 -88493.4674 -53224.2649 307.9667 -12261.2688 259.9757 454534.3539 -30.1905 -28.3857 SMD 1443700 -15.7197 -7.62978 -8.51035 0 0 -190.598 PRESSURE: 1443700 -11844.2 -166.706 69.4137 -166.706 -11468.4 404.818 74.8979 378.994 -13984.3 GPRESSURE: 1443700 347.353 -164.613 192.46 -17.752 623.998 -39.5191 186.663 -4.82408 -1812.22 PRESSAVG: 1443700 633.017 -44.685 211.419 -44.685 641.384 41.3542 220.697 12.0289 -1229.46 GPRESSAVG: 1443700 624.255 -36.9371 211.181 -57.4616 632.323 31.457 218.671 0.795772 -1222.01 ENERGY: 1443700 6505.4764 12133.6932 4976.6190 239.3975 -113532.2261 1161.3318 3.6742 0.0000 35077.2073 -53434.8267 307.3247 -88512.0340 -53253.2948 308.2331 -12432.3101 -280.2914 454512.5248 14.9800 11.5212 SMD 1443800 -16.2026 -7.9812 -8.31247 0 0 -259.687 PRESSURE: 1443800 -11630.4 -151.405 -163.68 -151.405 -11806.8 303.905 -160.537 280.946 -13339.5 GPRESSURE: 1443800 762.968 -52.6704 -157.642 -61.2208 699.206 100.461 27.8432 83.992 -1329.93 PRESSAVG: 1443800 648.258 -137.302 33.5282 -137.302 588.939 137.162 38.704 109.302 -1220.38 GPRESSAVG: 1443800 647.656 -141.069 36.7019 -146.275 598.712 137.765 34.3064 119.559 -1227.47 ENERGY: 1443800 6413.9778 12278.9070 4947.6492 245.8937 -113735.8230 1173.6862 3.3188 0.0000 35340.4912 -53331.8990 309.6314 -88672.3902 -53143.1663 308.5190 -12258.9029 44.0803 454636.5219 5.6062 6.2988 SMD 1443900 -16.1722 -7.91461 -8.25085 0 0 -281.444 PRESSURE: 1443900 -12077.3 -47.5599 26.3435 -47.5599 -11892.5 34.179 31.5892 19.3305 -13893.4 GPRESSURE: 1443900 239.181 126.114 104.108 -147.994 207.613 80.9128 -37.8843 -147.06 -1643.87 PRESSAVG: 1443900 552.401 -112.821 -9.4218 -112.821 642.085 14.6323 -7.81963 -6.30832 -1209.09 GPRESSAVG: 1443900 545.998 -122.857 -14.2757 -94.2624 643.496 19.449 -1.20648 -11.2371 -1206.2 ENERGY: 1443900 6489.6491 12156.3220 4959.0748 268.9851 -113467.7260 1093.9373 3.6902 0.0000 35055.1807 -53440.8871 307.1317 -88496.0677 -53257.5076 309.2296 -12621.0727 -399.0265 454405.4761 -4.8666 -5.5696 SMD 1444000 -16.2384 -7.90798 -8.25076 0 0 -281.822 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1444000 -11104.1 -81.9728 267.805 -81.9728 -11267.1 316.393 261.194 304.099 -12910.5 GPRESSURE: 1444000 1091.78 34.8003 195.696 20.1832 905.011 145.179 293.172 135.332 -782.908 PRESSAVG: 1444000 634.015 -119.672 113.138 -119.672 690.773 76.9454 114.326 64.0109 -1253.07 GPRESSAVG: 1444000 639.328 -117.994 109.888 -121.893 691.852 70.0755 106.76 59.1397 -1257.97 TIMING: 1444000 CPU: 4237.18, 0.0229059/step Wall: 4237.18, 0.0229059/step, 36.9994 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1444000 6441.4119 12125.4693 5009.5117 257.2103 -113470.2807 1326.0205 4.9798 0.0000 34939.5689 -53366.1084 306.1188 -88305.6773 -53182.5141 307.9441 -11760.5894 404.6287 453554.8618 23.9064 24.4034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1444000 WRITING COORDINATES TO DCD FILE AT STEP 1444000 WRITING COORDINATES TO RESTART FILE AT STEP 1444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1444000 FINISHED WRITING RESTART VELOCITIES SMD 1444100 -15.6939 -7.79389 -8.29068 0 0 -268.299 PRESSURE: 1444100 -11670.5 -412.42 -123.398 -412.42 -11170.5 779.467 -118.085 761.809 -13549.5 GPRESSURE: 1444100 743.937 -315.045 -223.447 -380.479 1101.93 344.71 -57.1905 453.488 -1260.59 PRESSAVG: 1444100 501.31 -110.544 21.5537 -110.544 667.901 76.9256 18.6984 59.6346 -1189.98 GPRESSAVG: 1444100 502.233 -98.2977 29.6311 -107.833 660.475 77.6195 17.9044 65.3866 -1181.59 ENERGY: 1444100 6370.8455 12096.2441 4977.5708 249.4813 -113604.8456 1202.4125 4.4017 0.0000 35302.5423 -53401.3474 309.2989 -88703.8896 -53207.6219 307.9967 -12130.1390 195.0918 454077.9327 -6.9228 -6.2947 SMD 1444200 -15.4576 -7.94473 -7.98806 0 0 -373.778 PRESSURE: 1444200 -11910.7 -78.4734 -5.01061 -78.4734 -11619.2 771.558 0.132827 750.087 -13483.8 GPRESSURE: 1444200 423.657 -126.662 196.085 -89.8333 685.109 345.557 59.8243 183.724 -1567.33 PRESSAVG: 1444200 654.457 -89.8061 -7.29485 -89.8061 709.868 114.044 -2.50519 95.3521 -1323.5 GPRESSAVG: 1444200 654.834 -98.1249 -3.61967 -96.5486 708.362 118.997 7.73942 83.3712 -1330.74 ENERGY: 1444200 6381.0150 12177.6817 4988.9296 267.9391 -113502.8442 1046.9478 3.7825 0.0000 35216.8295 -53419.7188 308.5480 -88636.5483 -53228.0814 308.3261 -12337.9218 -152.8546 454369.5759 13.6081 10.8206 SMD 1444300 -15.6354 -7.79484 -8.09972 0 0 -335.333 PRESSURE: 1444300 -11707.3 -251.582 509.029 -251.582 -11196.2 625.413 510.475 593.647 -13327.7 GPRESSURE: 1444300 664.364 -175.083 396.174 -268.594 868.341 496.395 421.238 421.352 -1341.6 PRESSAVG: 1444300 635.958 -73.2062 16.1576 -73.2062 742.857 170.372 20.0104 142.453 -1361.61 GPRESSAVG: 1444300 633.017 -62.2828 8.48777 -76.3014 742.182 174.484 17.3309 146.507 -1361.57 ENERGY: 1444300 6406.8780 12076.2692 5023.5915 236.5311 -113638.6203 1306.5169 5.2437 0.0000 35166.1618 -53417.4281 308.1040 -88583.5900 -53229.9892 309.2917 -12077.0760 63.7013 454514.7732 5.7336 4.5440 SMD 1444400 -16.0782 -7.87782 -8.25223 0 0 -282.698 PRESSURE: 1444400 -11616.6 3.21016 450.28 3.21016 -11382.2 335.371 447.176 298.283 -12992 GPRESSURE: 1444400 904.139 -39.235 502.397 3.79089 793.063 42.5713 423.25 60.6167 -899.262 PRESSAVG: 1444400 678.472 -131.007 41.0984 -131.007 495.841 213.375 39.7243 178.614 -1182.02 GPRESSAVG: 1444400 687.508 -133.474 51.6926 -131.561 499.285 204.979 32.5761 181.168 -1176.61 ENERGY: 1444400 6461.0733 12191.7848 5009.9952 253.0931 -113926.9927 1523.9136 5.9132 0.0000 35121.4216 -53359.7979 307.7121 -88481.2195 -53172.7439 308.1579 -11996.9246 265.9800 453935.8593 -2.5677 3.3960 SMD 1444500 -16.2115 -7.88173 -8.69629 0 0 -128.784 PRESSURE: 1444500 -11277 -493.24 -82.9481 -493.24 -11884.7 493.873 -81.365 450.29 -13132.2 GPRESSURE: 1444500 753.509 -270.764 -70.4582 -241.385 447.863 424.326 105.403 451.949 -949.371 PRESSAVG: 1444500 649.632 -75.1975 80.3727 -75.1975 548.493 291.943 79.3199 252.723 -1240.35 GPRESSAVG: 1444500 639.097 -78.7228 74.403 -75.3238 550.341 302.31 85.9234 244.201 -1237.87 ENERGY: 1444500 6380.0066 12301.5472 4983.5546 259.0140 -113576.8491 1354.5115 5.3536 0.0000 35024.4962 -53268.3655 306.8629 -88292.8616 -53083.7540 308.3228 -12097.9563 84.0001 454883.4788 -14.0750 -16.1425 SMD 1444600 -16.2431 -7.47004 -8.69078 0 0 -131.043 PRESSURE: 1444600 -11701.1 -61.4526 512.87 -61.4526 -11717.7 -43.8439 508.607 -85.6507 -13568.6 GPRESSURE: 1444600 430.418 108.341 444.191 2.71708 431.24 61.4333 268.072 44.2072 -1317.33 PRESSAVG: 1444600 633.901 -113.193 80.8842 -113.193 554.839 162.873 81.3095 122.477 -1132.05 GPRESSAVG: 1444600 644.435 -113.265 76.5928 -110.668 549.375 159.352 73.2118 134.659 -1139.23 ENERGY: 1444600 6457.3803 12205.5220 4959.9855 248.1801 -113349.0970 1150.6016 4.5331 0.0000 35040.6642 -53282.2303 307.0045 -88322.8945 -53099.6497 308.0471 -12329.1197 -151.8906 454379.6067 18.8980 18.1940 SMD 1444700 -16.3184 -7.22395 -8.00949 0 0 -368.07 PRESSURE: 1444700 -11961.9 -42.2122 -140.217 -42.2122 -11843.2 159.72 -135.797 126.225 -13537.6 GPRESSURE: 1444700 391.266 365.448 -64.0221 -56.4058 296.298 68.0096 -38.6076 175.583 -1350.11 PRESSAVG: 1444700 709.789 -21.4486 140.235 -21.4486 442.506 139.651 142.537 101.437 -1077.65 GPRESSAVG: 1444700 709.339 -16.7585 148.391 -27.1952 442.076 133.237 148.915 108.927 -1074.78 ENERGY: 1444700 6459.1229 12216.4012 5066.1770 254.6721 -113248.9291 1029.6014 3.8149 0.0000 34984.3354 -53234.8042 306.5110 -88219.1396 -53049.9505 307.7904 -12447.5652 -220.8492 454599.9873 24.8809 25.5434 SMD 1444800 -16.2663 -7.13681 -8.26464 0 0 -279.777 PRESSURE: 1444800 -11697.9 -50.1815 42.6521 -50.1815 -11591.8 332.509 51.3658 298.691 -13228.8 GPRESSURE: 1444800 717.272 -144.003 85.542 70.4428 524.669 230.432 42.1856 332.923 -947.242 PRESSAVG: 1444800 629.828 21.94 226.222 21.94 546.275 185.832 234.407 153.969 -1219.4 GPRESSAVG: 1444800 630.605 26.3989 221.355 33.7665 546.658 191.872 236.601 151.028 -1217.53 ENERGY: 1444800 6439.2875 12181.2139 5051.3074 246.1524 -113892.1648 1424.6440 3.2352 0.0000 35248.2324 -53298.0920 308.8231 -88546.3244 -53114.1776 308.1864 -12172.8144 98.2328 454266.8301 -14.4317 -13.4230 SMD 1444900 -16.4649 -7.77588 -8.40178 0 0 -232.484 PRESSURE: 1444900 -11660.8 -189.444 150.88 -189.444 -11654.8 77.8384 152.611 55.2966 -14015.9 GPRESSURE: 1444900 789.786 -69.0541 170.029 -165.837 704.359 -54.5211 64.4389 138.74 -1325.67 PRESSAVG: 1444900 693.148 45.5105 -7.57478 45.5105 639.157 147.313 -2.12251 121.067 -1270.51 GPRESSAVG: 1444900 685.907 39.1919 -0.94484 44.1528 640.166 146.166 -4.48359 115.268 -1269.5 ENERGY: 1444900 6523.7095 12122.8208 4983.6515 233.4641 -113835.0993 1416.5878 2.3376 0.0000 35191.8409 -53360.6869 308.3290 -88552.5279 -53180.0424 308.9346 -12443.8330 56.1589 454710.3752 20.5970 18.8581 SMD 1445000 -15.7048 -7.48648 -8.77261 0 0 -104.006 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1445000 -11587 86.8485 176.94 86.8485 -12182.4 15.0167 181.984 9.30278 -13499 GPRESSURE: 1445000 617.837 196.654 119.949 -60.5252 435.144 -33.8231 213.262 -142.659 -1607.66 PRESSAVG: 1445000 694.247 18.4589 -39.5434 18.4589 653.246 168.845 -33.7958 154.664 -1272.13 GPRESSAVG: 1445000 698.826 22.3128 -53.3803 6.88777 656.749 171.48 -20.9694 152.367 -1279.7 TIMING: 1445000 CPU: 4259.99, 0.022815/step Wall: 4259.99, 0.022815/step, 36.8463 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1445000 6383.5896 12258.5720 4977.0468 255.3353 -113375.2422 1090.3953 1.1834 0.0000 35136.7314 -53272.3885 307.8462 -88409.1199 -53089.3857 308.7490 -12422.8082 -184.8925 455723.6814 25.1206 25.2904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1445000 WRITING COORDINATES TO DCD FILE AT STEP 1445000 WRITING COORDINATES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART VELOCITIES SMD 1445100 -15.9 -7.66024 -8.73188 0 0 -118.502 PRESSURE: 1445100 -10969.2 55.3996 61.3407 55.3996 -11527.1 14.9176 73.5711 -5.24452 -12718.7 GPRESSURE: 1445100 1446.56 232.92 78.71 154.757 912.141 77.8611 127.03 -84.214 -626.473 PRESSAVG: 1445100 737.806 22.0745 -106.895 22.0745 581.461 105.47 -99.5743 91.6892 -1278.37 GPRESSAVG: 1445100 732.86 8.53339 -88.5731 28.7438 582.889 107.175 -103.636 94.5608 -1281.17 ENERGY: 1445100 6411.7210 12083.0281 4996.9342 249.5842 -113678.3556 1502.4790 2.3835 0.0000 35212.1992 -53220.0265 308.5074 -88432.2257 -53038.9748 308.3716 -11738.3264 577.4095 455130.0670 13.6317 11.5246 SMD 1445200 -16.3961 -7.53562 -8.80605 0 0 -93.0834 PRESSURE: 1445200 -11924.9 -104.119 -193.021 -104.119 -11638.7 49.8869 -185.704 38.3915 -13160 GPRESSURE: 1445200 721.274 131.218 -75.3929 62.4865 629.667 95.2123 -60.0942 106.332 -1240.86 PRESSAVG: 1445200 589.093 -83.4422 -21.6421 -83.4422 560.396 97.0332 -14.5457 80.0074 -1209.45 GPRESSAVG: 1445200 596.146 -71.133 -29.3028 -77.9048 548.541 94.5871 -24.6895 78.8421 -1204.34 ENERGY: 1445200 6401.6119 12247.6254 5010.2261 242.8267 -113655.5340 1450.3420 2.4060 0.0000 35131.7364 -53168.7596 307.8024 -88300.4959 -52983.3621 308.7306 -12241.2001 36.6933 455329.9439 -19.9864 -19.8839 SMD 1445300 -16.3002 -7.84989 -8.66461 0 0 -142.568 PRESSURE: 1445300 -11763.4 -162.447 268.46 -162.447 -12211.2 199.597 273.275 185.72 -13819.5 GPRESSURE: 1445300 625.309 -213.888 181.51 -194.429 158.311 155.411 221.991 -29.685 -1823.54 PRESSAVG: 1445300 702.018 -62.2244 -78.6121 -62.2244 578.237 178.196 -72.2998 166.316 -1207.95 GPRESSAVG: 1445300 706.212 -64.1947 -76.5843 -65.9588 583.634 171.508 -72.6528 167.492 -1205.81 ENERGY: 1445300 6412.1501 12177.4598 5071.8925 252.1221 -113322.5407 1161.1175 2.8646 0.0000 35130.3984 -53114.5357 307.7907 -88244.9341 -52931.2535 309.0311 -12598.0326 -346.6387 456512.2424 24.1011 28.0114 SMD 1445400 -16.1077 -7.89956 -8.59192 0 0 -168.168 PRESSURE: 1445400 -11489.9 191.359 170.15 191.359 -11106.4 -267.109 173.106 -282.863 -12797.7 GPRESSURE: 1445400 986.157 11.2276 163.927 -42.7706 1010.19 -301.762 252.563 -247.328 -701.59 PRESSAVG: 1445400 713.479 -74.7815 38.4796 -74.7815 699.622 10.9714 42.0362 -3.60012 -1381.69 GPRESSAVG: 1445400 702.157 -84.7098 26.2689 -67.8196 703.842 16.2653 46.6352 0.971477 -1380.21 ENERGY: 1445400 6329.5919 12313.1250 5011.2853 248.0966 -113913.2485 1582.7818 3.1346 0.0000 35331.1793 -53094.0540 309.5498 -88425.2334 -52908.8364 309.5918 -11797.9901 431.5858 454340.9284 10.4697 8.5979 SMD 1445500 -16.1877 -8.01413 -8.33302 0 0 -258.455 PRESSURE: 1445500 -11852.5 -546.669 366.542 -546.669 -11443.1 -77.6052 372.166 -87.8179 -13692.9 GPRESSURE: 1445500 625.292 -240.032 151.846 -329.885 627.201 -17.314 264.106 -134.224 -1462.9 PRESSAVG: 1445500 666.954 -135.978 47.2486 -135.978 693.788 79.5967 50.453 67.1363 -1428.87 GPRESSAVG: 1445500 671.415 -133.76 63.3887 -136.215 691.262 69.5451 53.1858 78.7594 -1436.88 ENERGY: 1445500 6410.1939 12192.5013 4992.8168 268.3758 -113474.4195 1268.3521 2.8350 0.0000 35229.8491 -53109.4955 308.6620 -88339.3446 -52928.2991 309.7678 -12329.4862 -70.1354 455345.2083 -22.7079 -24.7328 SMD 1445600 -16.0181 -8.18294 -8.10767 0 0 -337.087 PRESSURE: 1445600 -11303.4 -328.033 137.127 -328.033 -11020.3 125.145 146.89 115.185 -13554.2 GPRESSURE: 1445600 966.716 -18.6572 19.1574 -104.158 1058.38 40.1712 47.5922 -108.574 -1313.58 PRESSAVG: 1445600 808.049 -103.624 118.459 -103.624 521.212 48.3099 124.348 35.7899 -1278.35 GPRESSAVG: 1445600 807.716 -99.1365 108.784 -108.896 520.335 55.7346 129.86 19.8916 -1269.4 ENERGY: 1445600 6399.3475 12151.4997 5001.7300 247.7306 -113387.2853 1412.0463 1.6768 0.0000 35121.0185 -53052.2359 307.7085 -88173.2543 -52866.9966 308.9646 -11959.3029 237.1716 454399.1514 16.9694 19.5513 SMD 1445700 -16.1394 -8.06198 -8.44629 0 0 -219.802 PRESSURE: 1445700 -11838.8 -365.177 278.631 -365.177 -12171.6 -301.007 276.775 -306.642 -13745.7 GPRESSURE: 1445700 458.632 -285.457 41.494 -475.851 357.516 -309.437 86.328 -169.928 -1826.58 PRESSAVG: 1445700 753.067 -188.066 80.2697 -188.066 663.259 64.1164 83.4149 54.2084 -1383.75 GPRESSAVG: 1445700 749.872 -181.257 84.0538 -180.236 668.934 68.7912 78.2481 53.8439 -1386.3 ENERGY: 1445700 6373.2342 12104.7187 5005.5604 246.5243 -113459.7399 1214.1233 1.3857 0.0000 35390.2613 -53123.9320 310.0675 -88514.1933 -52935.0000 308.7616 -12585.3477 -336.8096 454702.5821 10.8586 10.8362 SMD 1445800 -15.6276 -7.64746 -8.28081 0 0 -277.633 PRESSURE: 1445800 -11125.6 84.9627 165.395 84.9627 -11349.7 -96.456 157.024 -116.771 -12936.9 GPRESSURE: 1445800 1065.55 20.9804 80.8266 -77.3412 1061.22 -146.008 -46.1942 -143.81 -807.306 PRESSAVG: 1445800 795.724 -146.505 76.3099 -146.505 573.547 77.7248 71.4624 62.994 -1357.34 GPRESSAVG: 1445800 804.606 -162.523 78.4185 -152.997 575.682 73.6848 72.9086 60.2012 -1363.11 ENERGY: 1445800 6389.0896 12241.8503 5048.7594 243.8436 -113280.7215 1264.4863 2.1223 0.0000 35041.4077 -53049.1623 307.0110 -88090.5699 -52864.0415 308.8560 -11804.0600 439.8184 454959.0158 3.9764 5.7256 SMD 1445900 -15.1723 -8.08549 -8.78519 0 0 -102.765 PRESSURE: 1445900 -11654 -451.989 222.686 -451.989 -12203.8 169.751 218.34 165.828 -13525.1 GPRESSURE: 1445900 346.705 -444.35 256.53 -475.799 64.0109 178.339 5.48387 86.7696 -1356.5 PRESSAVG: 1445900 787.834 -114.005 8.42883 -114.005 513.52 -9.9742 2.14248 -22.926 -1265.58 GPRESSAVG: 1445900 781.112 -110.227 4.7626 -114.901 505.875 -9.99156 0.25383 -2.28779 -1261.07 ENERGY: 1445900 6426.2202 12294.4678 5009.2827 248.2228 -113290.2796 1005.1228 0.9620 0.0000 35168.6669 -53137.3344 308.1260 -88306.0013 -52950.2997 308.7064 -12460.9653 -315.2612 455689.9311 11.9254 8.6399 SMD 1446000 -14.9814 -8.26328 -8.61775 0 0 -161.278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1446000 -11669.8 -68.2148 150.101 -68.2148 -12141.1 65.2122 153.522 53.5713 -13681.8 GPRESSURE: 1446000 438.522 67.7791 207.04 -129.546 494.099 230.185 333.794 76.7691 -1408.75 PRESSAVG: 1446000 686.137 -124.314 39.6366 -124.314 583.195 8.98259 39.5886 -0.92214 -1315.39 GPRESSAVG: 1446000 693.645 -119.443 40.8761 -125.377 577.116 10.0119 39.435 -12.1148 -1315.74 TIMING: 1446000 CPU: 4282.86, 0.0228717/step Wall: 4282.86, 0.0228717/step, 36.9315 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1446000 6405.1692 12259.7789 5018.9958 259.8642 -113126.1130 1004.8844 1.5037 0.0000 35098.2131 -53077.7038 307.5087 -88175.9168 -52892.9019 308.3942 -12497.5821 -158.7087 455940.5425 -15.3516 -14.9947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1446000 WRITING COORDINATES TO DCD FILE AT STEP 1446000 WRITING COORDINATES TO RESTART FILE AT STEP 1446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1446000 FINISHED WRITING RESTART VELOCITIES SMD 1446100 -15.4085 -8.10776 -8.01451 0 0 -371.187 PRESSURE: 1446100 -11520 -49.5254 -239.658 -49.5254 -12505.4 123.405 -238.233 112.962 -13773.8 GPRESSURE: 1446100 733.007 -162.089 1.03615 -103.33 139.955 304.544 -106.395 32.9953 -1543.94 PRESSAVG: 1446100 812 -83.7896 115.577 -83.7896 542.928 -28.3778 119.345 -38.3822 -1299.53 GPRESSAVG: 1446100 813.525 -86.2273 119.849 -86.7874 549.121 -28.0244 129.471 -25.7714 -1297.87 ENERGY: 1446100 6371.1646 12322.2532 4958.6914 234.3954 -113339.5710 1251.7978 1.5812 0.0000 35139.6375 -53060.0499 307.8716 -88199.6874 -52877.5300 309.1958 -12599.7687 -223.6580 455282.8710 18.4660 21.5912 SMD 1446200 -15.623 -7.83281 -7.78782 0 0 -450.287 PRESSURE: 1446200 -11869.6 19.1056 -136.428 19.1056 -11451.6 197.989 -127.512 195.222 -13963 GPRESSURE: 1446200 497.413 129.004 -147.807 71.6239 317.518 35.6343 -284.489 255.49 -1756.26 PRESSAVG: 1446200 736.961 -57.2731 32.8567 -57.2731 537.447 -31.1111 38.5874 -37.6111 -1340.3 GPRESSAVG: 1446200 732.059 -60.0644 18.2807 -57.0406 538.054 -32.4456 24.1621 -61.8057 -1345.87 ENERGY: 1446200 6436.3502 12320.4059 4962.6077 252.1269 -113371.1768 1179.2423 1.1222 0.0000 35015.7699 -53203.5517 306.7864 -88219.3216 -53020.6650 308.5952 -12428.0560 -313.7772 455938.6293 -21.9655 -25.2525 SMD 1446300 -15.4563 -7.73072 -7.99698 0 0 -377.972 PRESSURE: 1446300 -11891.6 465.578 -6.86909 465.578 -11337 -82.6245 2.84321 -86.6782 -13182.6 GPRESSURE: 1446300 405.015 225.902 3.38224 191.231 672.405 90.5968 83.9364 -31.6078 -966.561 PRESSAVG: 1446300 789.265 -72.403 154.653 -72.403 541.803 72.3471 162.967 70.1125 -1356.3 GPRESSAVG: 1446300 790.386 -72.3573 161.826 -79.9511 536.231 78.8805 168.768 83.4376 -1348.02 ENERGY: 1446300 6385.1550 12140.4364 4951.5004 258.8994 -113590.5655 1322.2239 0.9061 0.0000 35310.2907 -53221.1535 309.3668 -88531.4442 -53034.4592 308.7085 -12137.0655 36.9528 455480.0362 -8.4100 -7.1346 SMD 1446400 -16.3558 -7.63995 -8.4227 0 0 -230.428 PRESSURE: 1446400 -11483.5 463.393 52.9174 463.393 -11809.7 -12.7451 55.0042 -25.566 -13362.2 GPRESSURE: 1446400 495.54 -35.1196 -22.3964 51.5889 136.09 83.7302 -265.183 116.435 -1405.06 PRESSAVG: 1446400 641.98 -7.36075 114.726 -7.36075 628.465 24.6275 119.504 17.6373 -1339.22 GPRESSAVG: 1446400 638.299 -13.7902 136.858 6.40677 635.443 25.4299 117.339 11.3646 -1336.92 ENERGY: 1446400 6438.8357 12282.6301 4995.2833 257.1453 -113457.5738 1212.9717 1.5170 0.0000 35084.9430 -53184.2477 307.3924 -88269.1907 -52994.6652 308.7970 -12218.4790 -257.8089 455248.9213 -22.9244 -21.0578 SMD 1446500 -16.3695 -7.7888 -8.57389 0 0 -178.252 PRESSURE: 1446500 -11342.8 293.828 35.6626 293.828 -11266.9 -89.1442 42.6611 -111.882 -13000.7 GPRESSURE: 1446500 875.175 -162.023 -133.905 -28.2062 676.01 40.6139 -127.28 -98.7022 -1129.8 PRESSAVG: 1446500 803.961 11.6288 106.042 11.6288 722.232 186.304 110.11 166.8 -1508.58 GPRESSAVG: 1446500 799.563 23.8771 84.4323 2.84543 724.012 189.233 113.779 156.093 -1512.34 ENERGY: 1446500 6313.7557 12164.4061 5005.8418 241.9555 -113635.2273 1372.5516 2.9273 0.0000 35234.4230 -53299.3662 308.7021 -88533.7892 -53110.3469 308.4342 -11870.1191 140.4632 455394.9967 5.8718 3.7455 SMD 1446600 -15.8245 -7.53812 -8.40604 0 0 -236.908 PRESSURE: 1446600 -11780.1 277.172 288.76 277.172 -11614.7 4.69725 296.29 -13.5705 -13860.7 GPRESSURE: 1446600 764.618 85.5748 288.479 -68.2126 627.482 -38.6702 191.437 -28.652 -1531.87 PRESSAVG: 1446600 684.835 59.6036 -22.8127 59.6036 723.129 103.052 -15.9274 83.0504 -1431.08 GPRESSAVG: 1446600 691.779 59.2397 -6.88828 62.113 733.142 104.19 -21.7515 90.7309 -1441.05 ENERGY: 1446600 6218.8105 12228.8343 4983.6981 246.6127 -113552.5192 1213.5320 2.8545 0.0000 35315.1274 -53343.0496 309.4092 -88658.1770 -53150.2503 308.8931 -12418.5378 -46.5901 454471.7885 -7.7062 -5.3768 SMD 1446700 -15.981 -7.55838 -8.57521 0 0 -178.49 PRESSURE: 1446700 -11937.1 292.24 -208.65 292.24 -11511.9 231.783 -198.965 209.647 -13306.3 GPRESSURE: 1446700 541.122 -31.9335 50.2975 132.492 547.348 171.237 -129.49 186.198 -1060.93 PRESSAVG: 1446700 606.726 116.586 17.7356 116.586 778.671 211.854 28.8789 192.564 -1382.89 GPRESSAVG: 1446700 604.517 115.511 10.0242 112.664 767.347 210.752 31.4283 197.794 -1368.78 ENERGY: 1446700 6403.8657 12126.5606 5054.5570 251.4240 -113222.1569 1095.8062 3.5922 0.0000 34961.5754 -53324.7758 306.3116 -88286.3512 -53142.5068 308.2451 -12251.7456 9.1795 455424.4956 0.8369 1.0265 SMD 1446800 -16.3793 -7.48477 -8.16803 0 0 -320.289 PRESSURE: 1446800 -11356.7 246.792 -466.233 246.792 -11779.2 300.851 -448.652 272.228 -13575.1 GPRESSURE: 1446800 932.522 77.8054 -297.015 47.0931 446.441 251.066 -345.353 202.409 -1212.92 PRESSAVG: 1446800 725.1 33.662 -66.2137 33.662 576.204 83.801 -52.5431 57.0777 -1317.75 GPRESSAVG: 1446800 726.018 34.9547 -75.3771 39.5151 569.315 79.2672 -51.9914 42.6285 -1319.96 ENERGY: 1446800 6223.9344 12231.1864 5011.2711 240.9092 -113426.2322 1215.8572 4.5582 0.0000 35255.4262 -53243.0896 308.8861 -88498.5158 -53057.2266 308.2053 -12236.9874 55.3468 455631.1815 -5.4820 -8.2078 SMD 1446900 -16.1594 -8.07277 -8.35688 0 0 -255.029 PRESSURE: 1446900 -11200.3 245.959 -21.0845 245.959 -12021.5 215.51 -9.18336 187.29 -13758.6 GPRESSURE: 1446900 792.831 174.055 -58.8162 79.126 347.305 260.906 8.00896 151.092 -1518.39 PRESSAVG: 1446900 776.67 19.2735 -50.9636 19.2735 621.164 106.092 -36.4975 76.7167 -1478.47 GPRESSAVG: 1446900 771.933 16.5254 -44.7412 11.8687 629.117 102.58 -38.4316 80.4308 -1480.08 ENERGY: 1446900 6325.4402 12187.6759 4952.2706 238.2178 -113301.7658 1033.4432 3.2221 0.0000 35235.1885 -53326.3074 308.7088 -88561.4959 -53132.2450 308.5575 -12326.7969 -126.0832 456130.7450 -26.8773 -26.3430 SMD 1447000 -15.4567 -8.01025 -8.04705 0 0 -363.01 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1447000 -11366.1 108.989 -5.2698 108.989 -12088.8 280.772 3.29086 259.826 -13121.6 GPRESSURE: 1447000 629.293 59.4771 0.995621 58.0973 156.95 58.0322 104.177 -16.1975 -1421.52 PRESSAVG: 1447000 730.939 53.3791 57.4202 53.3791 523.975 46.5297 68.0869 22.7558 -1234.41 GPRESSAVG: 1447000 741.558 55.8794 47.6749 59.5215 530.356 46.0471 65.4153 34.758 -1242.35 TIMING: 1447000 CPU: 4305.75, 0.0228887/step Wall: 4305.75, 0.0228887/step, 36.9525 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1447000 6348.8607 12158.0212 5052.6678 236.1780 -113552.4300 1203.7338 2.4307 0.0000 35161.3589 -53389.1788 308.0620 -88550.5378 -53209.8807 307.6921 -12192.1432 -211.7577 455211.0346 6.8358 9.8550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1447000 WRITING COORDINATES TO DCD FILE AT STEP 1447000 WRITING COORDINATES TO RESTART FILE AT STEP 1447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1447000 FINISHED WRITING RESTART VELOCITIES SMD 1447100 -15.148 -7.53227 -8.51411 0 0 -201.103 PRESSURE: 1447100 -11833.6 -60.468 31.2538 -60.468 -12038.7 386.304 46.4107 367.962 -13478.8 GPRESSURE: 1447100 344.632 -3.5138 -26.6561 -38.8532 384.949 214.746 144.677 213.498 -1579.25 PRESSAVG: 1447100 784.726 23.8042 24.603 23.8042 503.421 134.696 36.1287 118.983 -1284.97 GPRESSAVG: 1447100 780.934 18.1354 29.1847 27.3475 500.696 141.788 33.9114 108.783 -1289.22 ENERGY: 1447100 6346.8216 12339.0972 5045.0321 241.5490 -113189.9704 863.1860 2.9837 0.0000 34967.9617 -53383.3390 306.3675 -88351.3007 -53200.9513 307.4940 -12450.3853 -283.2230 456178.7247 1.0596 -2.5286 SMD 1447200 -15.0545 -8.00758 -8.73961 0 0 -123.113 PRESSURE: 1447200 -11096.9 -192.642 225.565 -192.642 -11940.6 75.6357 235.013 49.7278 -13174.3 GPRESSURE: 1447200 1347.45 -60.895 -117.959 -60.9447 800.43 143.872 13.4027 17.7305 -1078.42 PRESSAVG: 1447200 819.762 43.2597 135.661 43.2597 490.873 108.158 147.267 86.6719 -1280.29 GPRESSAVG: 1447200 816.02 52.1262 134.024 37.4832 492.705 104.993 142.515 95.9373 -1275.29 ENERGY: 1447200 6380.9853 12185.1079 5007.9084 248.5881 -113941.8173 1580.7771 5.6151 0.0000 35096.2616 -53436.5737 307.4916 -88532.8353 -53257.8340 308.2385 -12070.5891 356.4890 454471.5553 10.1135 11.1465 LDB: ============= START OF LOAD BALANCING ============== 4318 LDB: ============== END OF LOAD BALANCING =============== 4318 SMD 1447300 -15.4304 -7.77802 -8.55321 0 0 -188.216 PRESSURE: 1447300 -11695.7 123.857 208.641 123.857 -12385 -2.59751 222.804 -34.4559 -12995.6 GPRESSURE: 1447300 163.766 256.665 -32.8676 130.184 302.6 -106.672 58.5069 -7.31698 -1239.36 PRESSAVG: 1447300 719.251 25.0431 106.388 25.0431 451.541 49.4445 116.68 22.9955 -1268.29 GPRESSAVG: 1447300 725.691 17.4279 103.28 25.0793 449.764 50.3561 123.993 26.3121 -1272.77 ENERGY: 1447300 6313.0986 12209.8669 5012.4364 254.1713 -113465.3455 1011.3537 5.9281 0.0000 35241.1524 -53417.3382 308.7611 -88658.4906 -53227.2445 308.4226 -12358.7957 -257.6651 456152.8638 -32.5008 -32.4387 LDB: ============= START OF LOAD BALANCING ============== 4320.31 LDB: TIME 4320.32 LOAD: AVG 1.50648 MAX 1.57464 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2267 LDB: TIME 4320.32 LOAD: AVG 1.50648 MAX 1.57464 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2267 LDB: ============== END OF LOAD BALANCING =============== 4320.32 SMD 1447400 -15.5297 -8.19248 -8.21453 0 0 -306.22 PRESSURE: 1447400 -11481.9 26.9993 -138.577 26.9993 -12039.2 0.988798 -125.893 -31.5485 -13700.2 GPRESSURE: 1447400 805.874 32.3574 -36.9953 36.7292 649.418 141.946 -237.407 -18.425 -1417.33 PRESSAVG: 1447400 808.981 -78.8333 120.555 -78.8333 527.932 -11.9729 134.148 -44.9008 -1348.4 GPRESSAVG: 1447400 807.548 -79.2697 126.204 -70.69 525.673 -17.226 138.411 -51.7246 -1346.39 ENERGY: 1447400 6462.9625 12245.8199 4989.2242 240.4761 -113665.0818 1262.7572 5.2333 0.0000 34953.0576 -53505.5509 306.2370 -88458.6085 -53324.0016 307.3683 -12407.0774 12.6553 455339.4326 -3.8283 -4.3883 SMD 1447500 -15.8576 -8.23034 -8.46707 0 0 -218.834 PRESSURE: 1447500 -11541.4 201.642 24.1566 201.642 -11887.7 -174.806 35.1859 -202.916 -13262.8 GPRESSURE: 1447500 801.767 106.816 29.602 136.578 699.369 -79.9127 103.431 -138.114 -1131.26 PRESSAVG: 1447500 793.051 -115.119 36.0289 -115.119 592.038 -0.699471 48.3724 -29.9961 -1328.47 GPRESSAVG: 1447500 785.758 -114.93 42.1094 -117.538 588.451 7.6773 40.046 -30.2267 -1323.11 ENERGY: 1447500 6336.0615 12383.0094 5011.0368 242.0612 -113879.3801 1443.0908 4.8114 0.0000 34970.8086 -53488.5003 306.3925 -88459.3089 -53304.9725 308.5237 -12230.6371 123.2926 454464.9119 18.8718 17.0332 SMD 1447600 -16.4991 -7.96737 -8.28003 0 0 -284.159 PRESSURE: 1447600 -11399.7 -163.582 165.752 -163.582 -11836.1 -303.844 183.752 -327.215 -12870.8 GPRESSURE: 1447600 628.251 -212.142 220.111 -240.961 579.518 -121.026 252.613 -97.7931 -737.212 PRESSAVG: 1447600 740.026 -154.508 100.099 -154.508 492.748 -9.06812 113.638 -32.5944 -1256.62 GPRESSAVG: 1447600 740.237 -149.283 86.936 -164.511 489.442 -15.785 132.548 -27.2131 -1264.43 ENERGY: 1447600 6290.8273 12113.9887 5047.6012 247.6511 -113604.5609 1260.9190 6.5397 0.0000 35172.9796 -53464.0543 308.1638 -88637.0339 -53269.8834 307.5664 -12035.5020 156.8525 455337.0035 -7.9485 -11.5819 SMD 1447700 -16.541 -7.71203 -8.49897 0 0 -208.446 PRESSURE: 1447700 -10880.1 105.939 168.406 105.939 -11683.3 74.246 177.522 54.8079 -13185.3 GPRESSURE: 1447700 840.721 71.2609 57.5883 69.8213 500.72 210.62 122.765 121.111 -1203.2 PRESSAVG: 1447700 744.513 20.4027 0.839357 20.4027 473.698 44.2513 15.0243 22.3598 -1199.42 GPRESSAVG: 1447700 749.372 16.1142 12.4736 19.259 474.957 47.0382 4.72397 18.7411 -1196.95 ENERGY: 1447700 6367.5098 12253.3888 5053.8485 252.6936 -113776.6915 1298.9187 6.2656 0.0000 35129.5580 -53414.5086 307.7833 -88544.0666 -53224.7273 307.3008 -11916.2270 46.0809 455361.4688 6.2656 9.1277 SMD 1447800 -16.4121 -7.73288 -8.64987 0 0 -156.372 PRESSURE: 1447800 -11422.1 -286.875 299.222 -286.875 -11833.8 6.24176 306.539 -10.5535 -13362.2 GPRESSURE: 1447800 689.509 -147.324 186.219 -205.484 567.794 -16.0499 90.8552 -123.539 -1390.89 PRESSAVG: 1447800 752.258 -48.3862 106.271 -48.3862 615.084 -46.9697 111.591 -62.6347 -1295.66 GPRESSAVG: 1447800 744.49 -51.7318 111.017 -36.1811 624.342 -44.2263 105.295 -66.7285 -1291.83 ENERGY: 1447800 6286.4874 12193.2895 4979.0144 254.9712 -113821.1681 1463.2954 4.4574 0.0000 35269.9947 -53369.6581 309.0138 -88639.6528 -53182.5891 308.5961 -12206.0188 -44.5284 454902.6132 23.8932 25.6669 SMD 1447900 -16.7282 -7.89074 -8.69207 0 0 -142.06 PRESSURE: 1447900 -11552.7 -172.953 228.936 -172.953 -11599.5 -57.1191 231.082 -80.6627 -13111.5 GPRESSURE: 1447900 929.465 -151.183 164.367 -159.281 954.785 118.748 247.772 111.63 -1112.76 PRESSAVG: 1447900 697.267 -4.98236 18.714 -4.98236 498.934 -26.0072 24.5194 -43.7895 -1273.75 GPRESSAVG: 1447900 701.234 0.739728 6.51335 -9.74186 498.428 -31.75 26.7287 -41.2877 -1276.53 ENERGY: 1447900 6283.8032 12373.0660 5014.7896 266.7901 -113646.5124 1245.6440 2.7422 0.0000 35167.4272 -53292.2500 308.1151 -88459.6772 -53108.1965 308.5039 -12087.9291 257.1630 455123.5429 -25.8493 -25.6228 SMD 1448000 -16.4967 -7.99601 -8.96198 0 0 -48.6417 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1448000 -11165.5 -61.7126 521.291 -61.7126 -11629.7 -330.155 524.862 -352.675 -13363.9 GPRESSURE: 1448000 1109.62 18.9592 336.071 88.4438 530.263 -4.44676 163.373 -114.705 -1234.07 PRESSAVG: 1448000 717.105 20.547 136.194 20.547 580.277 20.6437 140.778 -1.61672 -1291.74 GPRESSAVG: 1448000 722.653 27.3923 131.212 11.1441 571.647 28.5009 139.085 1.98049 -1291.19 TIMING: 1448000 CPU: 4328.74, 0.0229832/step Wall: 4328.74, 0.0229832/step, 37.0987 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1448000 6384.9923 12195.2660 4981.0673 249.6104 -113354.1100 1224.2339 3.8791 0.0000 35081.8745 -53233.1866 307.3656 -88315.0611 -53055.2461 307.8868 -12052.9938 135.2686 455654.4867 1.8805 1.0361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1448000 WRITING COORDINATES TO DCD FILE AT STEP 1448000 WRITING COORDINATES TO RESTART FILE AT STEP 1448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1448000 FINISHED WRITING RESTART VELOCITIES SMD 1448100 -16.4548 -7.56565 -8.58771 0 0 -179.009 PRESSURE: 1448100 -11671.6 -50.2795 136.985 -50.2795 -12239.5 141.979 149.752 131.545 -13780.5 GPRESSURE: 1448100 787.983 207.626 134.106 192.881 140.638 238.158 102.228 190.403 -1693.4 PRESSAVG: 1448100 737.322 46.0971 53.9086 46.0971 568.121 73.6812 63.3689 57.0846 -1300.38 GPRESSAVG: 1448100 737.959 35.3321 52.4443 49.9235 572.109 76.2412 63.8666 50.1769 -1295.38 ENERGY: 1448100 6369.6269 12211.7186 5033.4553 262.2051 -113813.2567 1355.5620 3.4910 0.0000 35392.3883 -53184.8095 310.0861 -88577.1978 -53000.6913 309.2547 -12563.8756 -254.9277 455436.4120 1.6887 4.8943 SMD 1448200 -16.8122 -7.30501 -8.5242 0 0 -201.419 PRESSURE: 1448200 -11369.6 14.0775 274.79 14.0775 -11157.5 76.9079 275.92 64.7451 -13071.7 GPRESSURE: 1448200 860.761 -62.5831 154.406 22.6059 1018.77 120.722 147.02 90.1324 -850.322 PRESSAVG: 1448200 593.224 75.3583 91.5463 75.3583 537.511 87.5362 99.161 77.9521 -1177.13 GPRESSAVG: 1448200 586.485 74.2192 97.9507 83.2647 541.232 73.5971 102.141 77.0584 -1175.43 ENERGY: 1448200 6400.6111 12409.8339 4965.2855 257.7474 -113813.9469 1515.8389 2.9528 0.0000 35101.5924 -53160.0848 307.5383 -88261.6772 -52974.8140 309.2956 -11866.2828 343.0703 455292.2714 -15.4643 -15.9056 SMD 1448300 -17.0336 -7.51889 -8.87677 0 0 -79.2875 PRESSURE: 1448300 -12032 125.254 461.476 125.254 -11842.6 267.765 467.74 253.534 -13978.4 GPRESSURE: 1448300 28.4166 63.4078 236.559 81.9234 70.6784 125.487 394.835 327.088 -1782.22 PRESSAVG: 1448300 680.747 110.924 115.006 110.924 543.326 124.65 119.012 109.241 -1242.39 GPRESSAVG: 1448300 686.246 111.716 115.562 108.708 532.634 120.41 118.852 118.782 -1250.46 ENERGY: 1448300 6462.5732 12203.1039 5012.0326 235.3021 -113390.4539 1100.7071 2.4753 0.0000 35180.3323 -53193.9275 308.2282 -88374.2598 -53001.5334 308.8287 -12617.6530 -561.0428 456982.4334 -6.1055 -10.5276 SMD 1448400 -17.0144 -7.13669 -8.81988 0 0 -99.395 PRESSURE: 1448400 -11012.3 152.368 184.222 152.368 -11876.7 201.49 199.035 179.616 -13110.7 GPRESSURE: 1448400 816.338 193.998 84.7055 58.2461 296.065 39.0651 227.378 96.4608 -909.661 PRESSAVG: 1448400 714.634 -25.8371 19.2918 -25.8371 581.336 106.62 29.2999 90.3068 -1254.41 GPRESSAVG: 1448400 713.176 -21.943 22.3028 -22.646 589.931 113.032 27.8202 88.4433 -1249.87 ENERGY: 1448400 6495.9490 12297.3492 5031.2107 232.4116 -113715.3169 1307.3680 3.8673 0.0000 35133.3134 -53213.8478 307.8162 -88347.1613 -53027.2308 308.9557 -11999.9050 67.5808 456631.9635 13.8541 17.7458 SMD 1448500 -16.6922 -7.8081 -9.04025 0 0 -23.1872 PRESSURE: 1448500 -11640.9 57.5568 488.757 57.5568 -11538.1 295.802 494.252 269.953 -13284.7 GPRESSURE: 1448500 625.633 85.0381 213.088 30.0448 487.747 237.962 331.016 230.249 -1318.81 PRESSAVG: 1448500 750.052 1.27765 116.998 1.27765 553.488 91.6268 127.52 68.675 -1298.3 GPRESSAVG: 1448500 747.54 -3.59406 123.744 1.11649 552.233 93.5067 127.028 49.5208 -1302.71 ENERGY: 1448500 6459.7785 12250.5523 4979.5775 262.4099 -113710.2864 1375.8612 4.1409 0.0000 35304.2486 -53073.7175 309.3139 -88377.9661 -52888.7883 309.0899 -12154.5965 -68.4767 456505.3127 1.7456 -0.9789 SMD 1448600 -16.6152 -7.5344 -8.62633 0 0 -167.329 PRESSURE: 1448600 -11557.2 210.93 16.7958 210.93 -12174.8 -40.5303 17.5457 -72.9895 -13931 GPRESSURE: 1448600 673.757 107.465 97.5193 -16.9216 75.061 -72.6841 65.3314 -43.4865 -1591.52 PRESSAVG: 1448600 648.113 17.8083 56.5954 17.8083 575.809 124.169 60.4912 93.5208 -1248.83 GPRESSAVG: 1448600 650.356 24.0214 54.9988 14.3523 576.981 116.256 60.0782 107.731 -1251.27 ENERGY: 1448600 6581.9011 12358.7739 5035.0455 225.6681 -113655.6155 1218.8010 3.6649 0.0000 35199.4608 -53032.3002 308.3958 -88231.7609 -52849.2058 309.0096 -12554.3076 -280.9000 456840.7365 -8.3041 -7.9792 SMD 1448700 -16.3272 -7.46229 -8.75508 0 0 -122.951 PRESSURE: 1448700 -11609.2 -31.9793 120.097 -31.9793 -11817 234.216 118.527 207.942 -13763.2 GPRESSURE: 1448700 656.454 -190.297 257.133 -110.829 421.775 216.61 107.573 137.406 -1627.34 PRESSAVG: 1448700 752.864 -35.8231 18.5435 -35.8231 535.345 177.889 17 146.674 -1214.15 GPRESSAVG: 1448700 750.076 -41.2347 13.603 -37.3532 531.466 182.764 19.9757 145.255 -1208.74 ENERGY: 1448700 6475.6369 12276.6838 5034.3092 241.8425 -113681.5306 1231.1387 2.9374 0.0000 35266.9166 -53152.0654 308.9868 -88418.9821 -52962.6317 309.7467 -12396.4538 -183.0381 457206.3396 24.6862 24.2661 SMD 1448800 -15.9849 -7.49059 -8.67908 0 0 -149.701 PRESSURE: 1448800 -12042.3 92.2959 -139.878 92.2959 -11958.8 122.532 -150.316 94.4781 -13167.8 GPRESSURE: 1448800 258.282 -85.0312 -19.1525 -117.683 177.619 31.9267 18.377 -63.1718 -1246.14 PRESSAVG: 1448800 614.171 6.12339 -1.7119 6.12339 529.435 90.1315 -6.29085 61.2174 -1219.32 GPRESSAVG: 1448800 606.13 6.47564 2.19689 10.0804 531.108 86.856 -11.7549 62.1647 -1218.21 ENERGY: 1448800 6603.3325 12299.5675 5054.1159 240.6706 -113978.5538 1353.9994 4.3806 0.0000 35159.8573 -53262.6300 308.0488 -88422.4872 -53081.2211 309.0411 -12389.6130 -270.0786 456661.7218 -25.2377 -26.9909 SMD 1448900 -16.8778 -7.83124 -8.63999 0 0 -163.626 PRESSURE: 1448900 -11714.2 -68.3926 -141.762 -68.3926 -11480.4 -111.917 -143.173 -129.494 -13246.5 GPRESSURE: 1448900 693.225 -387.178 56.6255 -389.786 675.37 -55.6776 55.4582 -151.563 -1022.96 PRESSAVG: 1448900 526.908 -57.8525 -24.1232 -57.8525 512.054 151.55 -29.3943 128.811 -1085.88 GPRESSAVG: 1448900 535.189 -52.7022 -22.8702 -57.3983 512.28 159.618 -24.5169 120.172 -1086.78 ENERGY: 1448900 6455.6687 12258.4035 4974.8655 239.0492 -113931.4027 1498.3615 2.8807 0.0000 35186.4378 -53315.7358 308.2817 -88502.1736 -53133.5974 308.9284 -12147.0239 115.2115 457118.4153 -15.6380 -13.1032 SMD 1449000 -16.3328 -7.74333 -9.02672 0 0 -29.6251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1449000 -11916.5 -323.583 -452.52 -323.583 -11864.2 175.134 -461.51 160.275 -13010.6 GPRESSURE: 1449000 234.748 -280.623 -24.806 -222.355 252.591 257.962 -123.831 270.165 -1136.69 PRESSAVG: 1449000 602.313 -100.734 -16.4441 -100.734 516.22 105 -20.2474 86.0984 -1208.13 GPRESSAVG: 1449000 610.724 -110.254 -17.7993 -96.797 514.512 99.8475 -27.0279 94.6136 -1212.17 TIMING: 1449000 CPU: 4351.64, 0.0229063/step Wall: 4351.64, 0.0229063/step, 36.9683 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1449000 6421.0402 12332.5938 4960.7494 265.1708 -113656.8575 1306.9038 2.1511 0.0000 35091.8235 -53276.4248 307.4527 -88368.2483 -53089.0480 308.0901 -12263.7299 -216.4518 457682.3224 -29.8649 -28.9787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1449000 WRITING COORDINATES TO DCD FILE AT STEP 1449000 WRITING COORDINATES TO RESTART FILE AT STEP 1449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1449000 FINISHED WRITING RESTART VELOCITIES SMD 1449100 -15.988 -7.75884 -8.62497 0 0 -169.539 PRESSURE: 1449100 -11025 -267.469 -49.7585 -267.469 -11741.7 97.8473 -64.5658 86.121 -13180.1 GPRESSURE: 1449100 667.244 -258.711 -39.6267 16.4976 436.394 -84.47 -29.1349 116.13 -1128.7 PRESSAVG: 1449100 667.223 -156.075 30.3901 -156.075 537.127 150.403 20.0545 139.751 -1121.83 GPRESSAVG: 1449100 659.573 -151.898 21.2703 -157.853 535.696 156.256 26.9673 148.625 -1116.79 ENERGY: 1449100 6469.6122 12377.7670 4995.5343 245.2731 -114000.3616 1502.1477 2.8093 0.0000 35094.2510 -53312.9670 307.4740 -88407.2180 -53123.4233 308.3105 -11982.2804 -8.3553 456768.4232 27.5069 26.1580 SMD 1449200 -16.1571 -7.83337 -8.60771 0 0 -175.882 PRESSURE: 1449200 -10715.9 -403.653 -143.777 -403.653 -11175.6 121.352 -159.267 105.372 -12958.8 GPRESSURE: 1449200 1511.38 -232.505 -125.738 -244.166 1253.61 93.7669 8.09208 173.739 -705.737 PRESSAVG: 1449200 721.887 -141.876 55.2141 -141.876 475.551 250.144 41.7605 239.513 -1253.66 GPRESSAVG: 1449200 724.041 -140.454 54.3411 -145.508 485.289 247.085 45.7703 238.173 -1253.17 ENERGY: 1449200 6373.5062 12194.1522 4958.2298 232.5590 -113744.1208 1668.4480 4.2707 0.0000 35037.0615 -53275.8936 306.9729 -88312.9551 -53087.4404 307.8481 -11616.7404 686.4188 456674.5560 -18.7404 -14.6133 SMD 1449300 -16.4797 -7.66287 -8.51685 0 0 -207.795 PRESSURE: 1449300 -12056.9 159.255 -262.947 159.255 -11832.3 634.105 -262.362 613.514 -13575.6 GPRESSURE: 1449300 403.842 -86.6919 -50.0948 -169.043 621.269 344.751 -39.1027 476.396 -1435.82 PRESSAVG: 1449300 740.218 -78.8169 -28.7422 -78.8169 568.665 98.1515 -32.8019 81.6895 -1330.86 GPRESSAVG: 1449300 733.785 -74.3369 -16.0549 -97.2807 564.196 82.9419 -32.3035 82.3899 -1333.08 ENERGY: 1449300 6366.3813 12191.9712 5019.0130 241.5522 -113621.7775 1391.5457 2.7930 0.0000 35082.0545 -53326.4666 307.3671 -88408.5211 -53139.7587 308.1934 -12488.2686 -136.9024 456603.8838 -7.3265 -11.7008 SMD 1449400 -16.1936 -7.33538 -8.47675 0 0 -222.071 PRESSURE: 1449400 -11829.1 -226.563 584.379 -226.563 -12174 217.658 586.295 199.422 -14098.9 GPRESSURE: 1449400 225.876 -255.497 412.39 -75.5187 255.797 157.28 396.459 257.051 -1823.79 PRESSAVG: 1449400 748.523 -48.4621 -5.11163 -48.4621 566.387 182.392 -6.12647 162.007 -1322.62 GPRESSAVG: 1449400 750.389 -54.0503 -9.07547 -33.7278 563.742 192.082 -11.1142 152.293 -1326.28 ENERGY: 1449400 6494.3862 12165.3919 4992.3625 254.6488 -113263.8361 1167.2139 1.9304 0.0000 34898.0252 -53289.8772 305.7548 -88187.9024 -53107.9776 307.8526 -12700.6708 -447.3716 457153.1597 -2.5691 -4.0495 SMD 1449500 -16.1965 -7.81871 -8.42655 0 0 -239.86 PRESSURE: 1449500 -11674.9 10.3448 -12.0614 10.3448 -12010.7 79.8021 -2.55231 65.9377 -13601.5 GPRESSURE: 1449500 488.707 -148.807 135.716 32.1324 338.062 230.458 -32.7804 56.1021 -1369.79 PRESSAVG: 1449500 824.804 -112.279 15.431 -112.279 556.534 103.365 20.8243 85.6952 -1346.12 GPRESSAVG: 1449500 819.811 -100.667 11.6553 -111.44 554.934 112.568 21.2205 83.0752 -1342.95 ENERGY: 1449500 6479.6251 12223.1859 4936.4830 242.4250 -113742.1961 1435.2309 1.7941 0.0000 35218.0317 -53205.4205 308.5585 -88423.4522 -53025.9365 308.7154 -12429.0349 -181.0074 456997.7621 11.7397 10.5969 SMD 1449600 -16.2439 -7.91641 -8.71144 0 0 -141.236 PRESSURE: 1449600 -10558.2 123.524 -682.788 123.524 -11382.3 159.369 -682.626 146.808 -12703.7 GPRESSURE: 1449600 1467 -71.5399 -571.136 -80.5557 1197.02 201.162 -340.952 127.583 -626.131 PRESSAVG: 1449600 694.986 53.8667 -67.8801 53.8667 519.187 89.8099 -62.3453 80.6856 -1279.97 GPRESSAVG: 1449600 694.423 37.4807 -65.9302 46.8385 520.344 87.2527 -61.0659 81.274 -1277.16 ENERGY: 1449600 6375.0108 12233.9388 4986.7331 230.0104 -113826.2935 1631.4674 1.7659 0.0000 35180.4799 -53186.8873 308.2295 -88367.3672 -53004.2679 309.1797 -11548.0856 679.2944 455147.3906 -21.9328 -20.7977 SMD 1449700 -16.1425 -7.87542 -8.68522 0 0 -150.694 PRESSURE: 1449700 -10819.3 -47.8595 -24.0984 -47.8595 -12044.8 103.61 -27.9326 95.9011 -12966.6 GPRESSURE: 1449700 1042.57 -55.6252 -133.018 -116.697 495.923 166.545 60.2571 125.026 -951.357 PRESSAVG: 1449700 790.701 40.6577 47.5833 40.6577 550.974 94.777 45.0476 84.6903 -1291.26 GPRESSAVG: 1449700 791.159 45.9898 43.8163 45.9906 557.701 83.5412 46.5627 91.101 -1293.88 ENERGY: 1449700 6344.5392 12302.0455 5053.9277 257.2985 -113630.1757 1393.4651 2.8163 0.0000 35122.2339 -53153.8496 307.7192 -88276.0835 -52967.7682 309.4058 -11943.5380 195.7130 455451.8276 16.8050 18.3254 SMD 1449800 -15.9229 -8.27835 -8.38855 0 0 -254.101 PRESSURE: 1449800 -11165.3 162.909 -120.314 162.909 -11075.5 -204.785 -127.399 -224.448 -13795.4 GPRESSURE: 1449800 990.727 40.4067 -126.176 42.4962 1153.71 3.00719 -42.7105 -102.871 -1608.46 PRESSAVG: 1449800 652.316 30.857 -17.6916 30.857 670.655 108.999 -24.9224 90.9052 -1283.85 GPRESSAVG: 1449800 658.365 39.6375 -19.6631 26.3411 675.23 119.334 -20.7158 91.964 -1286.27 ENERGY: 1449800 6323.5400 12302.8363 5003.3866 242.8867 -113601.7140 1386.0264 3.7573 0.0000 35190.2962 -53148.9844 308.3155 -88339.2806 -52958.5404 308.9085 -12012.0672 178.6589 454508.6456 13.0395 15.7747 SMD 1449900 -15.6535 -8.25771 -8.59745 0 0 -181.878 PRESSURE: 1449900 -11651.7 264.09 50.9631 264.09 -11612.2 323.178 48.6295 293.379 -13664.1 GPRESSURE: 1449900 632.604 100.03 70.5904 254.877 423.744 384.955 115.471 145.369 -1692.74 PRESSAVG: 1449900 722.989 16.0535 56.5204 16.0535 640.871 222.919 52.7329 197.684 -1366.3 GPRESSAVG: 1449900 725.355 0.844037 62.3004 22.4355 642.685 218.948 45.6788 193.596 -1372.32 ENERGY: 1449900 6369.1241 12246.7298 5019.2269 254.9932 -113613.3993 1405.0741 4.8282 0.0000 35138.3730 -53175.0500 307.8606 -88313.4230 -52996.3572 308.7113 -12309.3285 -212.1297 455047.4971 -0.8148 -1.4257 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1450000 -15.7019 -8.18283 -8.66023 0 0 -160.415 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1450000 -11782.8 -74.0638 -38.0138 -74.0638 -11953.7 -71.7491 -42.9767 -93.0606 -13944.2 GPRESSURE: 1450000 531.32 -18.0471 127.036 46.4745 80.1076 -139.491 -36.4053 -99.505 -1647.97 PRESSAVG: 1450000 747.548 57.8978 -31.1421 57.8978 628.862 41.9498 -33.0215 18.6899 -1284.37 GPRESSAVG: 1450000 742.839 67.0006 -25.2061 68.9553 625.848 42.9373 -27.6001 5.5253 -1279.99 TIMING: 1450000 CPU: 4374.49, 0.0228506/step Wall: 4374.49, 0.0228506/step, 36.8721 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450000 6400.3913 12225.2813 5013.3906 257.3260 -113201.7453 990.1430 4.4555 0.0000 35131.7890 -53178.9686 307.8029 -88310.7575 -52990.2964 308.3228 -12560.2173 -345.5138 456568.8128 30.6816 29.5661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450000 WRITING COORDINATES TO DCD FILE AT STEP 1450000 WRITING COORDINATES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART VELOCITIES SMD 1450100 -15.7122 -8.30481 -8.65846 0 0 -161.377 PRESSURE: 1450100 -10717.7 71.946 26.5578 71.946 -11337.8 215.504 16.9324 191.176 -12872.7 GPRESSURE: 1450100 1520.24 88.3585 313.533 -27.2784 1079.4 -1.89007 152.158 172.989 -592.283 PRESSAVG: 1450100 744.312 -69.2918 27.8922 -69.2918 521.423 70.916 22.1726 48.4659 -1350.65 GPRESSAVG: 1450100 744.251 -63.9319 32.041 -90.2664 513.93 63.6219 17.5318 60.8336 -1344.79 ENERGY: 1450100 6349.9365 12273.0908 5020.7991 232.2127 -113769.6061 1496.3498 3.4173 0.0000 35199.0500 -53194.7498 308.3922 -88393.7998 -53011.3573 309.0417 -11642.7315 669.1174 453939.5711 -28.3050 -28.8700 SMD 1450200 -15.9702 -8.15928 -8.50386 0 0 -215.435 PRESSURE: 1450200 -11477.2 -73.2894 366.331 -73.2894 -11849.5 172.573 359.833 148.039 -13727 GPRESSURE: 1450200 563.777 79.6977 381.444 73.5548 286.864 86.9652 219.164 135.246 -1383.67 PRESSAVG: 1450200 779.813 -83.6996 -40.652 -83.6996 696.35 16.2502 -49.7441 -9.55345 -1484.42 GPRESSAVG: 1450200 776.517 -89.5142 -46.9016 -77.8243 695.865 21.2104 -55.2567 -6.22486 -1485.69 ENERGY: 1450200 6302.1557 12296.2806 5016.3591 243.5309 -113745.6518 1265.3302 2.3260 0.0000 35354.3981 -53265.2711 309.7532 -88619.6692 -53078.0534 308.8929 -12351.2146 -177.6768 453847.1283 -2.7532 -4.4358 SMD 1450300 -15.8479 -8.01517 -8.48942 0 0 -220.796 PRESSURE: 1450300 -12234.8 388.089 -20.3477 388.089 -11615.4 206.566 -23.3371 189.59 -13750.1 GPRESSURE: 1450300 389.647 222.294 141.275 179.842 689.472 -10.3646 -193.261 161.555 -1371.91 PRESSAVG: 1450300 633.494 22.2612 26.8977 22.2612 785.344 27.5357 20.1685 5.48673 -1364.65 GPRESSAVG: 1450300 642.506 30.7208 27.4534 20.3493 781.275 32.3077 26.7199 4.21243 -1368.05 ENERGY: 1450300 6332.3873 12321.4100 5000.5453 254.3056 -113411.1087 1149.6022 1.0259 0.0000 35179.5364 -53172.2959 308.2212 -88351.8323 -52978.0560 308.4387 -12533.4314 -97.5972 455033.0787 18.0627 18.5776 SMD 1450400 -15.5927 -7.8888 -8.5056 0 0 -215.525 PRESSURE: 1450400 -12072.1 424.302 215.868 424.302 -11508.7 -192.504 215.528 -210.351 -13725.7 GPRESSURE: 1450400 323.302 355.916 -27.1924 302.118 652.734 33.6669 127.838 -213.428 -1717.96 PRESSAVG: 1450400 619.836 14.3875 -3.91741 14.3875 779.363 103.948 -6.60347 89.7302 -1313.97 GPRESSAVG: 1450400 619.336 16.5862 -7.43697 17.8319 781.252 103.94 -4.50568 90.1389 -1317.16 ENERGY: 1450400 6390.7707 12291.2460 4969.3065 234.0033 -113115.1036 984.8112 1.3588 0.0000 35098.7398 -53144.8674 307.5133 -88243.6072 -52958.0003 309.0926 -12435.4840 -247.3091 455401.9554 28.4091 27.8107 SMD 1450500 -15.4387 -8.08687 -8.73749 0 0 -135.314 PRESSURE: 1450500 -11437.1 217.522 424.592 217.522 -11414 -123.413 417.498 -142.347 -12804.1 GPRESSURE: 1450500 960.94 82.4421 13.6551 5.06897 994.841 109.012 211.778 79.3787 -781.153 PRESSAVG: 1450500 548.105 34.2317 -22.8313 34.2317 637.494 3.0474 -25.4953 -13.6464 -1307.33 GPRESSAVG: 1450500 542.215 23.5561 -23.1538 30.7901 636.773 1.36415 -37.3092 -11.5703 -1297.88 ENERGY: 1450500 6424.5900 12109.9013 4956.1801 265.0140 -113581.6476 1337.2584 2.6133 0.0000 35178.2820 -53307.8084 308.2102 -88486.0904 -53121.4942 308.8597 -11885.0680 391.5426 453879.3787 -40.5775 -39.6299 SMD 1450600 -15.8008 -8.1715 -9.12788 0 0 -0.0405212 PRESSURE: 1450600 -11972.1 146.423 -77.4622 146.423 -11134.7 99.5579 -82.2403 82.02 -13289.9 GPRESSURE: 1450600 251.47 -165.657 -137.292 165.562 828.111 345.181 -139.663 114.718 -1319.2 PRESSAVG: 1450600 595.078 6.19439 44.6291 6.19439 728.469 69.3994 36.7113 53.282 -1212.93 GPRESSAVG: 1450600 604.281 12.1182 44.003 13.2264 727.634 72.9445 32.289 51.6788 -1224.46 ENERGY: 1450600 6400.8963 12264.7159 5008.5806 248.3240 -113415.9916 982.4446 3.4304 0.0000 35172.5113 -53335.0885 308.1597 -88507.5998 -53151.4989 308.4323 -12132.2304 -79.8747 454567.7953 36.8726 35.8187 SMD 1450700 -15.954 -7.90705 -8.65069 0 0 -166.162 PRESSURE: 1450700 -11622.4 100.919 62.7958 100.919 -10657.1 -221.986 57.2868 -247.473 -13238.3 GPRESSURE: 1450700 667.402 -38.2885 -36.2207 53.6192 1220.07 103.992 -108.248 -85.3725 -1434.33 PRESSAVG: 1450700 570.393 23.6166 55.4976 23.6166 785.197 10.3395 49.1364 -11.7491 -1372.53 GPRESSAVG: 1450700 569.001 23.2164 52.2745 26.9849 784.322 20.2425 65.5969 -19.4826 -1359.46 ENERGY: 1450700 6335.4094 12295.0141 5013.6659 249.0777 -113644.6466 1253.1081 3.5250 0.0000 35189.2001 -53305.6463 308.3059 -88494.8464 -53117.2634 308.7087 -11839.2791 151.0455 454248.3939 -5.6453 -2.0441 SMD 1450800 -15.618 -7.50879 -8.83203 0 0 -103.515 PRESSURE: 1450800 -11812.5 -92.2016 506.407 -92.2016 -11345.5 -322.034 497.611 -344.401 -13897.6 GPRESSURE: 1450800 406.169 -11.538 191.423 -204.379 422.67 -267.761 160.119 -90.9129 -1776.59 PRESSAVG: 1450800 608.552 15.1177 188.404 15.1177 699.552 -12.9922 182.852 -38.7609 -1306.17 GPRESSAVG: 1450800 604.977 17.4245 185.038 9.76093 706.887 -26.6096 177.31 -35.1825 -1315.69 ENERGY: 1450800 6355.3255 12206.5515 5033.2724 242.9494 -112860.3893 734.4044 2.3211 0.0000 35025.6597 -53259.9054 306.8730 -88285.5651 -53074.4076 308.0783 -12351.8850 -315.9183 454850.7950 0.6447 -1.2741 SMD 1450900 -16.2337 -7.65369 -9.03355 0 0 -33.8522 PRESSURE: 1450900 -11705.2 -153.739 324.091 -153.739 -11227.5 77.4396 312.477 59.0352 -13433.2 GPRESSURE: 1450900 717.141 55.9184 300.964 -246.086 836.089 -69.6176 119.654 -94.1809 -1040.04 PRESSAVG: 1450900 577.756 -36.6244 140.322 -36.6244 735.958 -22.0818 128.233 -42.5426 -1240.32 GPRESSAVG: 1450900 577.598 -33.709 147.103 -42.9805 743.354 -20.3595 130.161 -40.8538 -1235.55 ENERGY: 1450900 6427.8831 12322.8291 5051.2667 256.5668 -113484.1855 1183.1926 3.0962 0.0000 35083.4067 -53155.9442 307.3790 -88239.3509 -52978.8143 307.6842 -12121.9529 171.0647 453585.0978 24.4631 28.4664 SMD 1451000 -16.4278 -7.3696 -8.89607 0 0 -81.9605 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1451000 -11527.3 -255.497 325.613 -255.497 -11423.8 88.2711 318.091 73.0395 -13577.6 GPRESSURE: 1451000 693.428 -87.4972 146.482 -186.534 689.439 -75.1113 53.0346 -57.2477 -1334.62 PRESSAVG: 1451000 613.989 -45.72 137.762 -45.72 693.717 130.799 128.744 116.207 -1290.4 GPRESSAVG: 1451000 616.294 -47.4741 136.69 -36.9076 687.835 131.774 123.367 109.197 -1285.64 TIMING: 1451000 CPU: 4397.34, 0.0228513/step Wall: 4397.34, 0.0228513/step, 36.8668 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1451000 6347.0150 12312.1982 5048.8229 238.5349 -113635.0372 1392.5469 3.3426 0.0000 35085.7688 -53206.8078 307.3997 -88292.5767 -53019.9434 307.8337 -12176.2202 16.0828 454362.0624 5.7686 6.1624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1451000 WRITING COORDINATES TO DCD FILE AT STEP 1451000 WRITING COORDINATES TO RESTART FILE AT STEP 1451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1451000 FINISHED WRITING RESTART VELOCITIES SMD 1451100 -16.5774 -7.52213 -8.35355 0 0 -270.776 PRESSURE: 1451100 -12113.2 161.552 469.556 161.552 -11541.1 -43.3327 466.241 -63.0974 -13165.6 GPRESSURE: 1451100 436.562 260.794 220.892 369.382 894.782 -2.27022 128.705 28.3638 -912.901 PRESSAVG: 1451100 581.105 -87.2348 107.318 -87.2348 640.208 6.36008 102.008 -9.84797 -1264.6 GPRESSAVG: 1451100 584.811 -83.6817 107.711 -94.0354 631.732 -1.90482 101.307 -4.55524 -1272.7 ENERGY: 1451100 6452.3220 12299.7906 4975.0142 245.2453 -113399.4628 1288.6616 3.0883 0.0000 34998.8448 -53136.4960 306.6381 -88135.3408 -52953.5640 308.2851 -12273.2800 139.4808 455434.1816 -14.4302 -18.7176 SMD 1451200 -16.6238 -7.49592 -8.86237 0 0 -94.3624 PRESSURE: 1451200 -12118.6 -118.654 -23.2188 -118.654 -11863.4 271.545 -35.7446 245.689 -13781.1 GPRESSURE: 1451200 184.046 9.71547 85.3763 143.046 636.104 403.795 60.9107 158.55 -1652.12 PRESSAVG: 1451200 575.176 -104.001 39.1772 -104.001 597.94 59.0638 31.813 36.1169 -1210.69 GPRESSAVG: 1451200 568.488 -116.246 43.1713 -101.024 603.339 64.8931 39.2382 46.3364 -1210.61 ENERGY: 1451200 6403.2670 12417.9067 4946.3362 256.9676 -113434.9808 1216.2960 4.1116 0.0000 35151.9596 -53038.1360 307.9796 -88190.0956 -52853.7275 309.3870 -12587.6942 -277.3251 456255.2336 -12.5239 -12.9268 LDB: ============= START OF LOAD BALANCING ============== 4409.56 LDB: ============== END OF LOAD BALANCING =============== 4409.56 SMD 1451300 -15.9998 -7.82184 -9.16916 0 -0 11.8666 PRESSURE: 1451300 -11552.4 -329.506 -259.468 -329.506 -11502.4 -13.6801 -273.524 -43.3646 -13272.9 GPRESSURE: 1451300 564.641 -113.229 -60.7263 -147.129 542.528 -31.3253 -47.8923 -75.6335 -1219.39 PRESSAVG: 1451300 597.731 -56.0285 114.891 -56.0285 636.86 5.66723 100.667 -21.5033 -1141.07 GPRESSAVG: 1451300 597.399 -49.8009 123.729 -61.2273 636.504 8.85402 103.242 -37.9768 -1154.29 ENERGY: 1451300 6400.0611 12236.7252 5000.0244 249.2603 -113219.6648 1177.7385 6.2777 0.0000 35062.5509 -53087.0266 307.1963 -88149.5774 -52898.6165 308.4912 -12109.2424 -37.4076 455326.0495 31.1742 26.5376 LDB: ============= START OF LOAD BALANCING ============== 4411.85 LDB: TIME 4411.85 LOAD: AVG 1.49913 MAX 1.53502 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21918 LDB: TIME 4411.85 LOAD: AVG 1.49913 MAX 1.53502 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21918 LDB: ============== END OF LOAD BALANCING =============== 4411.85 SMD 1451400 -16.3377 -7.73367 -9.31283 0 -0 61.4307 PRESSURE: 1451400 -11315.3 -257.152 -112.904 -257.152 -11578.8 192.902 -118.162 169.202 -12741.8 GPRESSURE: 1451400 1097.13 -214.696 -57.6943 -55.1895 665.088 285.63 -140.331 98.7511 -898.752 PRESSAVG: 1451400 708.712 -35.7549 71.8238 -35.7549 569.006 128.509 60.6309 102.048 -1290.08 GPRESSAVG: 1451400 707.418 -40.4183 59.9357 -30.5338 570.844 118.748 48.7435 112.853 -1282.26 ENERGY: 1451400 6414.0166 12268.0161 5002.4399 244.8099 -113412.2719 1268.6495 2.9382 0.0000 35070.0654 -53141.3362 307.2621 -88211.4016 -52958.9632 307.7900 -11878.6665 287.8226 455959.0018 -4.1217 -1.3329 SMD 1451500 -16.2953 -7.49622 -8.68264 0 0 -157.844 PRESSURE: 1451500 -10879.8 -159.429 409.74 -159.429 -11548.4 -21.731 409.945 -46.8133 -12859.5 GPRESSURE: 1451500 889.814 -209.109 481.725 2.84136 634.18 78.6967 129.002 15.8528 -1148.53 PRESSAVG: 1451500 653.539 10.2402 82.9381 10.2402 614.275 97.471 82.9616 72.3921 -1226.99 GPRESSAVG: 1451500 650.421 4.90916 81.6097 8.15388 615.681 99.454 80.5583 72.184 -1219.76 ENERGY: 1451500 6420.4952 12288.9796 4983.7780 237.3185 -113600.2290 1394.6643 2.5647 0.0000 35168.2404 -53104.1884 308.1223 -88272.4288 -52928.5458 308.5808 -11762.5655 125.1541 455291.5801 13.6098 15.4483 SMD 1451600 -15.9835 -7.62621 -8.91219 0 0 -78.4437 PRESSURE: 1451600 -11621.6 -15.2675 265.66 -15.2675 -11486.1 109.479 251.67 80.8328 -13308.9 GPRESSURE: 1451600 453.698 74.9622 82.0248 81.4633 536.468 -34.8053 146.334 12.1655 -1222.4 PRESSAVG: 1451600 635.64 -24.653 183.536 -24.653 542.466 -41.5083 176.037 -74.1059 -1180.01 GPRESSAVG: 1451600 637.342 -25.5564 176.492 -27.606 545.782 -33.4183 181.348 -83.05 -1182.08 ENERGY: 1451600 6312.3776 12275.4210 4971.4976 246.5793 -113509.8806 1212.0639 4.7126 0.0000 35379.1346 -53108.0941 309.9700 -88487.2286 -52913.6948 309.1902 -12138.8716 -77.4099 454845.9278 -0.6333 0.3464 SMD 1451700 -15.7681 -8.03877 -8.39748 0 0 -257.601 PRESSURE: 1451700 -11458.2 -177.258 407.478 -177.258 -11662.4 -47.5619 403.286 -65.686 -12959.1 GPRESSURE: 1451700 584.649 -98.3949 462.638 18.3983 346.523 -122.647 186.947 28.1842 -891.443 PRESSAVG: 1451700 639.197 -32.9187 75.6501 -32.9187 620.447 56.9266 63.8842 37.7622 -1161.12 GPRESSAVG: 1451700 648.101 -28.107 73.9945 -27.4555 612.913 53.318 67.82 49.8363 -1154.44 ENERGY: 1451700 6446.3034 12299.9683 4983.9890 245.0882 -113400.9309 1155.2923 2.1451 0.0000 35197.1577 -53070.9870 308.3756 -88268.1447 -52891.2529 309.2345 -12026.5574 13.2430 455697.3005 32.8414 35.5256 SMD 1451800 -15.3904 -8.12763 -8.33083 0 0 -281.102 PRESSURE: 1451800 -11685 -280.043 357.265 -280.043 -11654.8 -39.4164 358.186 -56.1708 -13249.6 GPRESSURE: 1451800 414.277 -169.031 304.689 -79.6511 668.582 78.0611 274.464 -228.554 -1127.77 PRESSAVG: 1451800 616.711 -6.10489 135.073 -6.10489 459.389 1.1328 135.012 -17.6686 -1078.2 GPRESSAVG: 1451800 617.196 -0.657242 146.074 -5.06183 465.496 -2.77825 142.335 -27.1766 -1077.29 ENERGY: 1451800 6498.1857 12101.7160 4984.0460 256.3179 -113171.5529 1036.3868 2.5279 0.0000 35146.9299 -53145.4426 307.9355 -88292.3725 -52961.3477 308.4922 -12196.4666 -14.9717 455673.1605 -0.7013 1.8016 SMD 1451900 -15.2508 -8.02319 -8.13687 0 0 -348.83 PRESSURE: 1451900 -11239.9 -256.647 90.0381 -256.647 -11614.8 147.306 94.7191 127.838 -13153.5 GPRESSURE: 1451900 969.949 -267.264 -44.3916 -103.725 788.035 -171.714 125.574 -8.80278 -856.563 PRESSAVG: 1451900 656.219 -68.4561 180.464 -68.4561 489.176 -6.93666 183.397 -25.5972 -1196.37 GPRESSAVG: 1451900 649.052 -74.7678 185.868 -83.1135 489.652 -1.9105 163.57 -22.3184 -1199.44 ENERGY: 1451900 6333.4136 12295.9247 4996.6881 262.0385 -113495.1683 1367.0124 2.5529 0.0000 35095.8700 -53141.6680 307.4882 -88237.5381 -52962.0763 308.3761 -12002.7276 300.4739 455202.7363 -16.9922 -20.2464 SMD 1452000 -15.7225 -8.16293 -8.50831 0 0 -220.14 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1452000 -10701.1 -142.977 -151.168 -142.977 -12523.7 -141.223 -165.209 -161.537 -13359.6 GPRESSURE: 1452000 1258.97 -59.3766 -94.5405 -123.987 178.04 -184.991 -38.0515 -217.753 -1121.87 PRESSAVG: 1452000 702.315 -65.9332 4.57248 -65.9332 486.436 43.0537 2.43197 22.9087 -1162.55 GPRESSAVG: 1452000 703.952 -54.4803 5.4534 -57.2244 494.23 33.6895 10.4487 34.0743 -1165.28 TIMING: 1452000 CPU: 4420.26, 0.0229185/step Wall: 4420.26, 0.0229185/step, 36.9688 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1452000 6316.1747 12346.1863 4966.0938 263.9489 -113622.8679 1320.5249 3.9560 0.0000 35246.3701 -53159.6133 308.8068 -88405.9834 -52974.1830 309.2474 -12194.7922 105.0469 454373.3709 8.7322 10.9655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1452000 WRITING COORDINATES TO DCD FILE AT STEP 1452000 WRITING COORDINATES TO RESTART FILE AT STEP 1452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1452000 FINISHED WRITING RESTART VELOCITIES SMD 1452100 -16.049 -7.70106 -8.44287 0 0 -243.222 PRESSURE: 1452100 -11529.4 105.176 339.986 105.176 -11491.9 30.6519 339.056 20.1629 -13136.3 GPRESSURE: 1452100 685.642 191.626 447.886 112.342 879.238 43.7882 455.951 138.207 -1006.35 PRESSAVG: 1452100 728.635 -28.6779 76.0874 -28.6779 497.521 19.9209 71.1322 2.99403 -1288.82 GPRESSAVG: 1452100 729.901 -42.3047 70.5111 -17.3089 494.647 24.3225 69.8852 -5.247 -1295.31 ENERGY: 1452100 6310.6511 12380.1208 4996.9673 259.9519 -113487.1207 1272.5821 1.3984 0.0000 35198.9531 -53066.4961 308.3913 -88265.4492 -52880.1364 308.6037 -12052.5458 186.1753 454715.6261 -20.8869 -23.5861 SMD 1452200 -15.8479 -7.84671 -9.04576 0 0 -34.1279 PRESSURE: 1452200 -12450.2 -7.89257 -416.551 -7.89257 -11837.4 -23.0412 -409.789 -32.4368 -13615.1 GPRESSURE: 1452200 267.458 187.734 -347.61 93.5138 497.152 -131.771 -204.567 -142.601 -1463.41 PRESSAVG: 1452200 589.674 -24.7862 64.0422 -24.7862 691.241 23.7742 67.7614 17.4341 -1245.14 GPRESSAVG: 1452200 599.687 -17.6771 69.8302 -26.2384 675.931 36.0467 79.0602 16.917 -1232.2 ENERGY: 1452200 6430.0886 12379.7817 4936.7320 262.5722 -113618.9382 1338.4379 0.7823 0.0000 35155.4299 -53115.1136 308.0100 -88270.5436 -52928.3414 309.3996 -12634.2139 -232.9327 456746.1570 11.9251 14.4738 SMD 1452300 -16.1895 -7.64331 -9.03886 0 0 -36.8721 PRESSURE: 1452300 -11932.8 22.5209 289.44 22.5209 -11762 124.108 285.826 109.789 -12990.2 GPRESSURE: 1452300 795.016 162.42 235.272 -71.6255 814.382 32.0228 172.063 -54.6116 -828.502 PRESSAVG: 1452300 556.403 20.945 74.7755 20.945 650.12 18.5782 76.9938 5.49274 -1252.64 GPRESSAVG: 1452300 545.921 20.3995 61.4994 13.2672 656.539 10.6049 67.8941 8.46117 -1260.01 ENERGY: 1452300 6439.9844 12264.5834 5049.6424 232.6610 -113729.5773 1530.5460 1.8558 0.0000 35164.0565 -53046.2477 308.0856 -88210.3042 -52859.0212 308.8191 -12228.3520 260.2986 455617.5017 -15.3731 -19.1818 SMD 1452400 -15.8032 -7.41457 -9.19046 0 -0 15.4448 PRESSURE: 1452400 -12124.4 267.793 -287.392 267.793 -12017.6 -19.9115 -302.071 -36.0889 -13525.7 GPRESSURE: 1452400 340.405 254.152 -362.129 -45.3069 399.533 -84.2994 -280.594 57.2217 -1306.25 PRESSAVG: 1452400 516.47 -8.20534 -26.0766 -8.20534 613.831 -75.2749 -34.9367 -93.3365 -1074.57 GPRESSAVG: 1452400 513.469 -13.8077 -26.8041 -2.25497 613.963 -72.5334 -31.4356 -99.9397 -1072.49 ENERGY: 1452400 6365.7867 12299.5907 4984.6767 245.5665 -113511.7678 1281.0178 2.5828 0.0000 35260.3097 -53072.2369 308.9289 -88332.5466 -52889.7713 309.4368 -12555.8822 -188.7699 455991.9079 18.5774 18.3143 SMD 1452500 -16.0029 -7.3524 -9.16497 0 -0 6.24194 PRESSURE: 1452500 -11924.7 275.475 150.906 275.475 -11559.4 5.44377 135.175 -11.6257 -13101.3 GPRESSURE: 1452500 542.176 312.493 101.571 149.229 571.767 220.256 132.642 212.204 -1118.36 PRESSAVG: 1452500 552.304 178.954 75.8096 178.954 648.27 26.7304 60.1392 10.6111 -1236.54 GPRESSAVG: 1452500 559.088 183.106 82.987 169.115 641.756 30.3463 56.2779 11.2312 -1240.69 ENERGY: 1452500 6358.9515 12241.1800 4995.7797 263.2308 -113502.8762 1353.0918 2.7951 0.0000 35153.6608 -53134.1865 307.9945 -88287.8472 -52946.4417 309.1972 -12195.1549 -1.4732 456645.8827 -11.9896 -13.2831 SMD 1452600 -16.295 -7.33443 -8.76583 0 0 -132.763 PRESSURE: 1452600 -12179.9 467.148 -30.4585 467.148 -11447.9 -408.823 -37.9466 -435.384 -13310.9 GPRESSURE: 1452600 55.9359 144.036 -129.059 207.638 707.157 -299.556 -60.2118 -240.128 -1044.77 PRESSAVG: 1452600 497.462 76.5721 73.0577 76.5721 652.151 9.80299 60.4759 -12.8528 -1024.09 GPRESSAVG: 1452600 485.447 74.541 64.8621 71.3293 655.147 4.42592 60.9848 -6.83638 -1021.64 ENERGY: 1452600 6394.0300 12322.3714 4938.6009 229.5912 -113577.1255 1381.7765 3.1376 0.0000 35286.2850 -53021.3329 309.1565 -88307.6179 -52836.2128 309.9130 -12312.9017 -93.8917 456619.2839 41.8409 39.6522 SMD 1452700 -16.3265 -7.44918 -8.54893 0 0 -208.46 PRESSURE: 1452700 -11278.4 316.2 -48.9701 316.2 -11298 283 -55.0096 259.756 -12692.3 GPRESSURE: 1452700 831.798 104.616 20.7373 97.8691 600.153 239.689 -139.314 220.501 -796.743 PRESSAVG: 1452700 505.502 97.8371 72.6713 97.8371 616.678 -29.0163 65.2657 -55.6663 -1051.55 GPRESSAVG: 1452700 512.118 101.675 74.532 103.255 622.078 -33.3551 68.487 -47.9369 -1051.19 ENERGY: 1452700 6464.2955 12292.9347 4962.0225 244.9618 -113590.1545 1370.0640 2.7452 0.0000 35363.6453 -52889.4855 309.8343 -88253.1308 -52707.2856 309.7601 -11756.2354 211.7359 455587.9092 23.5434 27.6686 SMD 1452800 -15.8638 -7.84272 -8.9078 0 0 -84.1394 PRESSURE: 1452800 -11771.5 328.384 258.472 328.384 -10831.8 -143.085 235.814 -167.386 -12229.6 GPRESSURE: 1452800 558.01 249.972 320.536 77.8175 1147.19 -2.81799 177.262 51.0066 -474.499 PRESSAVG: 1452800 349.808 72.4977 37.1767 72.4977 688.855 2.29266 24.0735 -18.708 -1049.3 GPRESSAVG: 1452800 358.133 76.1941 39.8209 67.8852 689.432 5.17454 28.889 -28.8505 -1049.63 ENERGY: 1452800 6407.3114 12313.1093 5039.2586 255.0941 -113532.7226 1431.4688 4.4537 0.0000 35295.6410 -52786.3857 309.2385 -88082.0266 -52603.0535 310.0971 -11610.9864 410.2327 454989.6578 -3.5461 -0.6869 SMD 1452900 -15.8448 -7.76046 -8.58892 0 0 -195.263 PRESSURE: 1452900 -11738.3 -107.612 247.066 -107.612 -11413.3 36.943 226.61 14.7899 -13127.9 GPRESSURE: 1452900 814.974 -173.926 179.386 -190.58 963.743 146.562 234.571 159.157 -870.329 PRESSAVG: 1452900 505.169 57.8376 109.66 57.8376 651.055 -32.7836 86.6786 -54.9357 -1155.66 GPRESSAVG: 1452900 509.867 49.82 117.553 66.6425 652.318 -31.1624 75.93 -54.7786 -1148.85 ENERGY: 1452900 6430.0241 12472.2145 4989.9214 264.1510 -113691.8007 1372.4125 4.4928 0.0000 35407.2473 -52751.3371 310.2163 -88158.5844 -52562.1105 310.6082 -12093.1474 302.7960 454667.9944 0.1883 4.4438 SMD 1453000 -15.914 -7.47616 -8.17276 0 0 -340.182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1453000 -12312.1 138.237 143.267 138.237 -12280.3 328.368 125.933 308.479 -13329.3 GPRESSURE: 1453000 343.84 -3.32711 107.558 -36.817 174.246 212.331 213.005 441.384 -1222.92 PRESSAVG: 1453000 479.473 37.3811 62.2689 37.3811 670.798 81.1622 44.9907 56.8105 -1046.49 GPRESSAVG: 1453000 471.054 42.4487 58.0753 36.9142 670.993 72.9686 44.4507 58.6766 -1056.1 TIMING: 1453000 CPU: 4443.18, 0.0229204/step Wall: 4443.18, 0.0229204/step, 36.9655 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1453000 6483.5980 12425.6512 5000.5580 238.9751 -113447.1719 1181.1371 3.1546 0.0000 35209.3905 -52904.7073 308.4828 -88114.0978 -52719.7112 310.9177 -12640.5674 -234.9445 455460.8978 34.5921 28.6477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1453000 WRITING COORDINATES TO DCD FILE AT STEP 1453000 WRITING COORDINATES TO RESTART FILE AT STEP 1453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1453000 FINISHED WRITING RESTART VELOCITIES SMD 1453100 -15.9708 -7.0892 -8.36337 0 0 -274.314 PRESSURE: 1453100 -12238.2 588.498 -176.136 588.498 -11710.5 110.346 -193.485 93.1597 -13814.2 GPRESSURE: 1453100 393.889 230.812 -191.15 468.39 536.874 26.0784 -183.659 164.032 -1633.48 PRESSAVG: 1453100 651.925 72.6474 108.63 72.6474 530.848 93.1019 91.415 77.4651 -1125.12 GPRESSAVG: 1453100 649.367 66.9335 99.8515 71.2531 525.017 92.8941 98.4547 74.1151 -1126.39 ENERGY: 1453100 6448.7346 12414.5435 4934.1226 256.8704 -113442.5973 1145.6194 3.6577 0.0000 35407.9760 -52831.0731 310.2227 -88239.0491 -52640.9039 309.9274 -12587.6423 -234.2400 455747.4413 19.2164 15.9967 SMD 1453200 -15.6311 -7.6553 -8.70366 0 0 -156.445 PRESSURE: 1453200 -11441.6 38.4767 -171.347 38.4767 -11486.2 -147.018 -190.953 -169.215 -13619.3 GPRESSURE: 1453200 627.545 -42.5757 62.0123 -239.101 701.686 -63.2672 -198.315 -207.293 -1409.1 PRESSAVG: 1453200 545.456 12.9599 26.4218 12.9599 569.191 3.7955 6.27291 -17.5799 -1163.17 GPRESSAVG: 1453200 545.932 9.92901 38.9425 15.5145 571.503 15.9039 3.70368 -12.9341 -1165.62 ENERGY: 1453200 6419.4570 12333.1091 5028.1132 262.6698 -113379.3397 1234.7363 4.7003 0.0000 35251.0604 -52845.4936 308.8479 -88096.5540 -52660.8346 310.1982 -12182.3662 -26.6240 455470.3919 -16.1744 -16.0627 SMD 1453300 -15.7094 -8.18941 -8.60135 0 0 -192.334 PRESSURE: 1453300 -11598.9 -63.2149 -93.0543 -63.2149 -11547.1 -62.5811 -101.232 -79.1113 -13808.4 GPRESSURE: 1453300 433.864 -28.1999 -139.664 88.9011 409.07 2.75396 -127.234 -175.669 -1732.36 PRESSAVG: 1453300 675.801 65.7419 90.6275 65.7419 701.295 -83.375 74.6173 -102.785 -1289.21 GPRESSAVG: 1453300 666.37 73.6586 85.0833 65.899 695.107 -86.7703 72.3219 -104.906 -1274.02 ENERGY: 1453300 6460.9839 12287.7003 4971.0574 254.1017 -113536.1976 1279.5681 2.9580 0.0000 35491.2645 -52788.5638 310.9524 -88279.8283 -52599.9826 310.1872 -12318.1348 -296.4755 455674.1402 29.2938 29.1511 SMD 1453400 -15.7614 -7.92102 -8.41653 0 0 -256.889 PRESSURE: 1453400 -11998.7 -11.5242 -256.391 -11.5242 -11713.5 194.324 -271.212 187.22 -12619.2 GPRESSURE: 1453400 522.82 -6.46666 -131.44 88.2118 292.433 193.519 -278.672 -9.31323 -885.305 PRESSAVG: 1453400 575.644 41.8137 -49.423 41.8137 706.147 43.6508 -60.6273 35.2164 -1308.47 GPRESSAVG: 1453400 587.544 40.3378 -48.1373 40.8426 709.549 48.0018 -61.2922 29.8488 -1320.32 ENERGY: 1453400 6429.6238 12424.7109 5001.1388 244.5862 -113574.1774 1376.4327 3.2639 0.0000 35280.3963 -52814.0249 309.1049 -88094.4212 -52631.0409 309.6890 -12110.4749 -23.3510 455380.0211 -8.8932 -7.7415 SMD 1453500 -15.6542 -7.56662 -8.86165 0 0 -102.605 PRESSURE: 1453500 -11508.8 -4.11053 -41.1473 -4.11053 -11227.8 -9.1831 -49.5534 -19.7807 -12955.1 GPRESSURE: 1453500 788.845 -24.5662 -98.2135 -56.714 701.223 57.7552 -207.203 -108.741 -963.525 PRESSAVG: 1453500 657.653 -99.354 59.7292 -99.354 664.475 47.8755 45.9512 40.1383 -1259.36 GPRESSAVG: 1453500 660.705 -102.698 48.1209 -88.4813 674.521 42.7239 43.314 37.3678 -1253.86 ENERGY: 1453500 6425.9812 12247.9806 5008.8152 248.7019 -113172.1810 1116.5578 2.5788 0.0000 35340.4470 -52781.1186 309.6310 -88121.5656 -52595.0847 309.5757 -11897.2119 175.5144 455755.7408 20.9218 27.1233 SMD 1453600 -16.0721 -7.77686 -9.08992 0 0 -23.6498 PRESSURE: 1453600 -11633.1 -234.527 -263.158 -234.527 -10974 102.87 -272.648 77.1455 -13261.3 GPRESSURE: 1453600 639.12 -187.341 -223.964 -259.761 925.309 111.311 -216.523 -111.369 -1022.48 PRESSAVG: 1453600 581.358 -125.922 -13.1848 -125.922 598.314 85.134 -21.9416 71.1772 -1178.53 GPRESSAVG: 1453600 579.871 -124.145 -4.54843 -137.548 589.911 84.0444 -12.0716 83.2393 -1177.49 ENERGY: 1453600 6451.6892 12336.2686 4952.2000 257.6609 -113456.8636 1190.1882 3.8058 0.0000 35403.5399 -52861.5111 310.1838 -88265.0510 -52668.0576 310.2227 -11956.1424 180.6499 455205.0031 0.3815 -2.5685 SMD 1453700 -16.2775 -8.11757 -8.59376 0 0 -196.363 PRESSURE: 1453700 -11502.1 -115.891 189.399 -115.891 -12299.4 129.084 181.276 102.683 -13513.1 GPRESSURE: 1453700 632.122 83.2191 242.097 1.74676 381.877 32.0463 211.033 1.80934 -1202.81 PRESSAVG: 1453700 664.48 -125.869 63.5237 -125.869 633.96 16.0981 52.4541 -10.7109 -1205.89 GPRESSAVG: 1453700 655.177 -135.534 66.5531 -128.739 635.415 17.2359 48.9499 -14.1687 -1206.48 ENERGY: 1453700 6469.4017 12207.0195 4965.7344 281.1711 -113268.3443 1108.4781 4.4831 0.0000 35368.9676 -52863.0889 309.8809 -88232.0565 -52672.8894 309.8669 -12438.2098 -62.9372 455709.7207 30.8485 28.0373 SMD 1453800 -15.9023 -8.20587 -8.31433 0 0 -293.782 PRESSURE: 1453800 -11511.6 -273.302 -193.206 -273.302 -11570.2 47.8514 -200.084 29.2288 -13432.2 GPRESSURE: 1453800 502.073 -55.7851 -254.445 -110.607 688.536 -52.8053 -56.5889 -4.35208 -1379.38 PRESSAVG: 1453800 690.929 -151.956 56.7541 -151.956 587.909 72.8034 50.8162 48.0507 -1324.34 GPRESSAVG: 1453800 685.629 -141.451 52.5181 -150.991 590.741 71.5572 58.3443 41.5021 -1314.41 ENERGY: 1453800 6285.2294 12331.8883 4989.8235 241.7459 -113389.9630 1314.1428 3.7656 0.0000 35323.9756 -52899.3920 309.4867 -88223.3676 -52707.5753 308.2458 -12171.3599 -62.9249 457164.6177 -15.1673 -12.6811 SMD 1453900 -15.4186 -8.04571 -8.25146 0 0 -315.969 PRESSURE: 1453900 -11397.9 -55.8448 -66.6135 -55.8448 -11232.8 -173.691 -80.0765 -191.864 -13108.9 GPRESSURE: 1453900 670.418 -107.941 -98.9869 -53.6829 866.141 -43.1396 -133.843 -101.917 -1042.06 PRESSAVG: 1453900 632.538 -187.072 -42.5038 -187.072 673.283 -3.61302 -52.8512 -20.9105 -1332 GPRESSAVG: 1453900 642.382 -193.217 -50.8587 -184.272 670.012 -4.65449 -54.4116 -8.57911 -1343.84 ENERGY: 1453900 6316.5764 12222.2959 4970.6196 261.5810 -113252.3621 1323.1171 6.1750 0.0000 35202.1696 -52949.8275 308.4195 -88151.9970 -52765.4313 308.3302 -11913.1859 164.8316 456524.2117 -8.7272 -10.4813 SMD 1454000 -15.3427 -8.08062 -8.14535 0 0 -353.178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1454000 -11835 -225.608 76.3202 -225.608 -11989.2 -114.941 65.7259 -135.837 -13452.5 GPRESSURE: 1454000 300.199 -87.7927 79.8557 -10.4248 217.878 49.859 72.2946 -90.4411 -1335.13 PRESSAVG: 1454000 681.18 -78.4144 -3.65432 -78.4144 581.478 -8.86992 -16.4828 -28.3104 -1152.93 GPRESSAVG: 1454000 678.827 -68.8109 10.1463 -84.8932 590.81 -2.41267 -22.4272 -33.8052 -1149.11 TIMING: 1454000 CPU: 4466.02, 0.0228329/step Wall: 4466.02, 0.0228329/step, 36.8181 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1454000 6423.7969 12269.5306 4991.2989 246.1727 -113050.2810 1098.2222 4.9953 0.0000 35026.9969 -52989.2674 306.8848 -88016.2643 -52810.5086 308.9269 -12425.5377 -272.3523 456978.8499 36.5764 40.1759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1454000 WRITING COORDINATES TO DCD FILE AT STEP 1454000 WRITING COORDINATES TO RESTART FILE AT STEP 1454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1454000 FINISHED WRITING RESTART VELOCITIES SMD 1454100 -15.5252 -8.60269 -8.48438 0 0 -235.748 PRESSURE: 1454100 -11073.8 -60.8082 -99.9015 -60.8082 -11774.3 -333.07 -108.331 -346.759 -13628.5 GPRESSURE: 1454100 997.76 -239.945 105.278 -84.6148 701.325 -142.592 -49.0004 -92.5744 -1078.15 PRESSAVG: 1454100 656.754 -45.181 -53.8973 -45.181 639.809 71.3797 -62.6898 54.8099 -1269.58 GPRESSAVG: 1454100 656.437 -66.2676 -52.5991 -38.0344 637.062 57.4324 -62.036 56.3459 -1271.72 ENERGY: 1454100 6273.4502 12457.1872 4995.3775 250.3597 -113394.0083 1250.5789 4.0693 0.0000 35190.1306 -52972.8549 308.3140 -88162.9855 -52784.7312 309.6499 -12158.8515 206.9771 455863.9260 8.9933 7.2601 SMD 1454200 -14.7995 -8.83147 -8.41567 0 0 -259.965 PRESSURE: 1454200 -11443.8 115.426 -46.4659 115.426 -12108.9 21.5897 -54.994 17.3823 -13681.8 GPRESSURE: 1454200 588.667 36.4873 151.652 129.493 533.667 69.2307 -5.994 233.89 -1130.12 PRESSAVG: 1454200 573.992 -20.7887 -85.7622 -20.7887 617.619 25.6436 -92.6475 17.7128 -1210.83 GPRESSAVG: 1454200 570.969 6.43717 -82.7964 -19.0798 619.216 34.9572 -84.4666 17.5514 -1211.37 ENERGY: 1454200 6306.6590 12269.0367 4954.1622 236.4960 -113208.4507 1174.3199 2.7371 0.0000 35197.8831 -53067.1566 308.3820 -88265.0397 -52879.9673 308.6692 -12411.5050 -2.5963 456461.3570 -6.4063 -7.0618 SMD 1454300 -14.0067 -8.48107 -8.05263 0 0 -386.431 PRESSURE: 1454300 -11403.7 124.391 -441.557 124.391 -11373.6 80.9534 -457.184 68.2813 -13936.2 GPRESSURE: 1454300 955.705 71.8132 -235.58 192.315 997.918 116.177 -284.876 -15.2871 -1517.76 PRESSAVG: 1454300 652.974 58.175 16.7316 58.175 625.975 34.1616 2.82203 26.4608 -1221.81 GPRESSAVG: 1454300 660.621 47.1232 11.2045 59.4683 622.541 28.8229 -8.07763 24.3785 -1219.12 ENERGY: 1454300 6325.1970 12228.5496 4960.4333 265.9025 -113497.7834 1499.8705 3.0014 0.0000 35186.5249 -53028.3043 308.2824 -88214.8292 -52845.8933 308.9442 -12237.8332 145.2892 455565.4702 19.0457 21.3483 SMD 1454400 -14.0058 -8.34744 -8.16954 0 0 -346.164 PRESSURE: 1454400 -11397.9 -212.549 -227.112 -212.549 -11290.3 -189.037 -246.229 -197.846 -13243.3 GPRESSURE: 1454400 864.974 -274.551 -198.537 8.83636 1164.06 -66.4817 -154.874 -105.871 -920.696 PRESSAVG: 1454400 677 -45.2075 -43.784 -45.2075 673.756 -28.9732 -58.1747 -37.0832 -1424.11 GPRESSAVG: 1454400 675.5 -42.1689 -38.4741 -47.182 672.89 -27.2965 -47.4127 -33.0158 -1427.81 ENERGY: 1454400 6373.1753 12401.8783 5011.0285 269.5246 -113771.9250 1485.1208 5.7361 0.0000 35148.6705 -53076.7910 307.9508 -88225.4615 -52898.7501 308.7822 -11977.1593 369.4468 454408.5860 -24.4509 -26.4737 SMD 1454500 -14.4682 -8.21848 -8.64178 0 0 -182.459 PRESSURE: 1454500 -11769.5 11.472 339.094 11.472 -11892.4 265.588 326.574 259.842 -13116 GPRESSURE: 1454500 414.501 188.928 223.63 305.829 647.404 169.972 162.394 146.247 -1289.69 PRESSAVG: 1454500 650.167 -5.82848 40.139 -5.82848 655.477 79.4728 22.4937 67.2208 -1307.75 GPRESSAVG: 1454500 638.272 -2.6869 22.5059 -6.11367 651.891 77.4842 18.673 53.9909 -1303.36 ENERGY: 1454500 6310.7095 12324.8024 4954.0790 267.3844 -113718.5724 1346.7284 4.1846 0.0000 35481.9789 -53028.7053 310.8710 -88510.6842 -52843.1170 309.4984 -12259.3205 -75.9291 454512.2174 -0.7015 -4.3999 SMD 1454600 -14.9282 -8.00456 -8.34238 0 0 -286.817 PRESSURE: 1454600 -11232.2 -104.247 -27.7444 -104.247 -11223.8 136.453 -33.9417 124.78 -13214.2 GPRESSURE: 1454600 969.505 -9.28422 44.0185 26.3291 693.934 208.855 0.972077 39.8153 -1244.62 PRESSAVG: 1454600 656.669 43.4245 -17.6332 43.4245 587.817 93.8284 -28.8691 85.1367 -1250.29 GPRESSAVG: 1454600 666.244 48.4349 -3.10038 42.804 588.99 106.763 -34.4825 81.4 -1251.8 ENERGY: 1454600 6364.0337 12219.6403 4902.5805 266.6469 -113528.3297 1462.0991 4.7458 0.0000 35255.5840 -53052.9992 308.8875 -88308.5832 -52865.6245 309.8555 -11890.0665 139.6059 454905.5992 -1.9359 1.1453 SMD 1454700 -15.2826 -7.96886 -8.27344 0 0 -311.114 PRESSURE: 1454700 -11746.8 210.566 -44.5891 210.566 -11815.3 276.313 -45.6146 254.553 -13419.1 GPRESSURE: 1454700 630.341 129.041 -18.3666 244.441 332.891 217.987 -132.714 176.263 -1315.57 PRESSAVG: 1454700 683.56 36.5591 8.55627 36.5591 552.665 116.867 7.20941 98.5358 -1260.52 GPRESSAVG: 1454700 691.126 24.7064 -2.07394 35.7216 561.412 104.587 12.6869 104.522 -1255.72 ENERGY: 1454700 6390.1141 12334.3703 4926.5753 236.8970 -113206.9927 1149.4016 6.0907 0.0000 35198.2758 -52965.2679 308.3854 -88163.5437 -52785.0047 309.4232 -12327.0909 -117.4458 455144.8349 -8.0977 -1.0613 SMD 1454800 -15.5147 -8.02852 -7.97453 0 0 -415.3 PRESSURE: 1454800 -11932.7 -117.391 -153.211 -117.391 -11639.5 384.475 -152.362 352.825 -13445.4 GPRESSURE: 1454800 296.31 -188.411 -230.138 -79.9155 638.403 245.693 -35.2418 64.3461 -1141.34 PRESSAVG: 1454800 658.809 -38.5813 16.9353 -38.5813 690.499 118.401 16.6285 91.9128 -1393.05 GPRESSAVG: 1454800 651.149 -34.8655 24.9203 -35.596 687.943 116.043 18.0266 97.7305 -1391.31 ENERGY: 1454800 6400.9615 12178.4926 5011.8845 249.2121 -113112.1523 1193.6685 5.8705 0.0000 35088.1312 -52983.9312 307.4204 -88072.0625 -52808.4266 309.0856 -12339.1731 -68.8756 455443.5507 -14.5790 -17.4072 SMD 1454900 -15.693 -7.92485 -8.76349 0 0 -141.566 PRESSURE: 1454900 -11147.2 -14.4465 93.6518 -14.4465 -12041.3 95.4368 83.8862 67.9278 -13191.8 GPRESSURE: 1454900 769.049 115.251 -45.837 22.7952 468.595 -52.3967 -48.729 17.2675 -922.986 PRESSAVG: 1454900 759.242 34.5521 -31.5734 34.5521 430.57 120.024 -37.9695 88.1003 -1159.53 GPRESSAVG: 1454900 751.656 27.5674 -32.6656 31.7182 434.348 127.524 -39.6472 80.1181 -1164.35 ENERGY: 1454900 6387.1956 12270.5866 5050.2311 239.9762 -113200.7308 1120.2317 4.0507 0.0000 35134.8480 -52993.6110 307.8297 -88128.4589 -52811.1116 308.8303 -12126.7763 104.8860 455441.3233 10.0933 7.2184 SMD 1455000 -15.9054 -7.61526 -8.68601 0 0 -168.832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1455000 -11594.1 -12.8767 85.4011 -12.8767 -11694.7 389.131 71.1288 363.465 -13874.4 GPRESSURE: 1455000 443.641 12.9824 170.551 -200.418 568.498 167.091 -74.6814 70.8463 -1622.23 PRESSAVG: 1455000 690.421 10.2513 47.8178 10.2513 470.032 187.983 35.2844 163.016 -1267.21 GPRESSAVG: 1455000 708.613 19.6024 54.0957 14.3394 458.249 187.286 33.1386 158.125 -1264.25 TIMING: 1455000 CPU: 4488.81, 0.0227973/step Wall: 4488.81, 0.0227973/step, 36.7543 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1455000 6412.4957 12166.6092 4989.5520 238.6014 -113259.1813 1213.0294 4.7257 0.0000 35183.8932 -53050.2748 308.2594 -88234.1679 -52869.4552 309.3265 -12387.7512 -203.3629 456638.5796 -35.5843 -32.4630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1455000 WRITING COORDINATES TO DCD FILE AT STEP 1455000 WRITING COORDINATES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART VELOCITIES SMD 1455100 -15.7527 -7.22287 -8.02538 0 0 -398.679 PRESSURE: 1455100 -11485.1 131.311 222.484 131.311 -11270.4 365.207 220.176 340.172 -12926.2 GPRESSURE: 1455100 739.802 122.556 175.001 83.9488 1010.06 172.46 227.951 35.578 -908.785 PRESSAVG: 1455100 601.808 -57.0794 46.0676 -57.0794 516.598 160.033 37.5181 137.551 -1107.4 GPRESSAVG: 1455100 596.689 -59.0214 39.5912 -70.8263 519.385 153.154 37.4329 145.764 -1108.97 ENERGY: 1455100 6429.3137 12248.1818 4958.7682 254.3485 -113559.0692 1444.1620 4.7771 0.0000 35170.4868 -53049.0311 308.1419 -88219.5179 -52860.4497 308.4250 -11893.9272 280.3580 456331.4462 3.6680 2.3677 SMD 1455200 -15.3648 -7.87717 -8.51499 0 0 -228.936 PRESSURE: 1455200 -12404.3 -75.9718 33.989 -75.9718 -11897.1 -169.362 41.2755 -197.613 -14005.1 GPRESSURE: 1455200 -63.899 -76.5581 -139.996 -210.869 280.089 -11.8479 63.5542 -133.224 -1881.39 PRESSAVG: 1455200 655.999 -97.2303 -82.9341 -97.2303 573.918 66.4617 -78.8924 37.1528 -1236.89 GPRESSAVG: 1455200 648.907 -94.7436 -81.1315 -92.2031 579.038 79.7588 -87.0196 49.2194 -1242.63 ENERGY: 1455200 6392.7316 12238.3369 5012.7306 257.9595 -113466.2149 1302.0065 4.9150 0.0000 35255.8472 -53001.6875 308.8898 -88257.5348 -52811.0734 309.6129 -12768.8555 -555.0665 457826.2435 -2.3241 -4.8931 LDB: ============= START OF LOAD BALANCING ============== 4500.99 LDB: ============== END OF LOAD BALANCING =============== 4500.99 SMD 1455300 -15.937 -8.37447 -8.19424 0 0 -340.711 PRESSURE: 1455300 -11120.2 -229.751 75.4048 -229.751 -11764.2 40.0308 79.0396 12.175 -12749.6 GPRESSURE: 1455300 1051.53 -79.4891 130.22 -164.462 537.978 -12.8021 92.1422 32.9631 -684.389 PRESSAVG: 1455300 739.102 -98.1021 -43.4385 -98.1021 548.709 50.8874 -39.4255 24.3696 -1248.58 GPRESSAVG: 1455300 737.782 -107.156 -52.6664 -87.5134 545.815 38.3186 -19.5566 19.6711 -1245.48 ENERGY: 1455300 6376.6568 12244.9612 5004.6491 263.8839 -113758.2832 1607.5965 4.8895 0.0000 35268.5005 -52987.1457 309.0007 -88255.6462 -52804.1812 309.3862 -11878.0147 301.7065 455241.4992 13.0786 12.7054 LDB: ============= START OF LOAD BALANCING ============== 4503.27 LDB: TIME 4503.27 LOAD: AVG 1.50962 MAX 1.54413 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22796 LDB: TIME 4503.27 LOAD: AVG 1.50962 MAX 1.54413 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22796 LDB: ============== END OF LOAD BALANCING =============== 4503.27 SMD 1455400 -16.0499 -7.93062 -8.58303 0 0 -205.996 PRESSURE: 1455400 -12006 -172.999 72.1431 -172.999 -12052.4 -160.548 73.2126 -185.335 -13907.9 GPRESSURE: 1455400 172.264 -129.619 75.9803 -209.371 30.3025 59.7138 249.026 -15.6592 -2031.55 PRESSAVG: 1455400 707.301 -23.7675 -107.764 -23.7675 594.615 12.5834 -106.41 -15.7727 -1329.52 GPRESSAVG: 1455400 712.173 -28.9248 -107.291 -15.2071 589.73 21.5503 -112.842 -18.2002 -1336.04 ENERGY: 1455400 6399.0956 12275.4718 5014.7396 229.6812 -113351.3288 1269.8048 4.2374 0.0000 35185.9335 -52972.3649 308.2773 -88158.2985 -52783.7901 309.4027 -12655.4553 -609.6616 456811.0479 -9.2024 -11.3798 SMD 1455500 -15.6431 -7.97636 -8.73808 0 0 -152.48 PRESSURE: 1455500 -11988.6 -43.9313 -162.008 -43.9313 -12282.4 249.259 -168.731 231.097 -13306.7 GPRESSURE: 1455500 556.833 -227.865 -22.9485 -54.1847 438.201 264.2 40.3404 78.7021 -1061.15 PRESSAVG: 1455500 668.475 -69.815 -70.6178 -69.815 594.064 -51.0354 -73.3559 -73.5545 -1291.4 GPRESSAVG: 1455500 668.125 -65.2472 -62.8169 -81.3468 600.032 -49.1893 -75.1146 -79.0781 -1287.71 ENERGY: 1455500 6365.7319 12206.4548 5025.8929 255.2797 -113613.9315 1517.6340 3.3257 0.0000 35326.8061 -52912.8062 309.5115 -88239.6123 -52725.0574 309.4418 -12525.9072 -22.0392 456212.6522 -9.6199 -6.5168 SMD 1455600 -15.7405 -8.21224 -8.82131 0 0 -123.911 PRESSURE: 1455600 -11496.4 -15.1765 -175.498 -15.1765 -10948.6 -303.112 -185.02 -306.32 -13178.6 GPRESSURE: 1455600 652.578 71.9475 -18.6173 -127.442 1094.04 -152.514 -100.663 -93.6671 -931.259 PRESSAVG: 1455600 557.247 -64.0686 -77.5105 -64.0686 555.52 108.227 -85.9163 98.4875 -1170.44 GPRESSAVG: 1455600 560.521 -57.7058 -77.6035 -70.5128 550.814 104.107 -88.9321 103.709 -1170.05 ENERGY: 1455600 6346.5525 12232.0539 4975.8199 257.8253 -113357.8487 1345.6469 2.6855 0.0000 35161.9375 -53035.3273 308.0670 -88197.2648 -52853.6865 309.0427 -11874.5607 271.7879 456570.5827 -19.2258 -19.5714 SMD 1455700 -15.958 -8.25761 -8.79999 0 0 -131.666 PRESSURE: 1455700 -11010.8 -246.422 -136.683 -246.422 -11578.3 395.235 -144.439 383.488 -13157.1 GPRESSURE: 1455700 879.481 -181.02 -31.9979 -96.079 331.949 166.245 -23.9512 189.141 -1147.63 PRESSAVG: 1455700 614.629 -52.0211 -130.539 -52.0211 632.242 23.5709 -139.406 15.1269 -1270.7 GPRESSAVG: 1455700 607.721 -42.5583 -128.911 -47.4702 627.579 29.1595 -130.109 14.3763 -1269.64 ENERGY: 1455700 6285.4288 12251.2764 4973.0497 249.6747 -113091.4398 1144.7403 2.8625 0.0000 35107.7091 -53076.6984 307.5919 -88184.4074 -52895.8382 308.8250 -11915.3933 21.2652 457009.1343 -7.9437 -11.4482 SMD 1455800 -15.5942 -8.33074 -8.85623 0 0 -112.478 PRESSURE: 1455800 -11736 -219.131 -123.872 -219.131 -11551.9 -25.1104 -135.265 -34.1849 -13668.8 GPRESSURE: 1455800 590.733 -69.5292 63.4184 -200.177 718.249 119.181 75.4831 -22.7101 -1490.39 PRESSAVG: 1455800 560.304 -92.5107 -1.73411 -92.5107 625.554 66.2359 -9.987 56.0867 -1247.91 GPRESSAVG: 1455800 571.544 -99.5582 -5.68812 -89.0399 630.003 69.9533 -16.8568 51.5599 -1244.02 ENERGY: 1455800 6300.1786 12185.4838 5026.8986 269.5264 -113204.4952 1317.6533 3.5498 0.0000 34972.0920 -53129.1128 306.4037 -88101.2048 -52950.5073 307.6378 -12318.8892 -60.4696 457784.4308 -20.6845 -14.1567 SMD 1455900 -15.7124 -8.62628 -8.73776 0 0 -153.981 PRESSURE: 1455900 -11224.4 -106.667 -393.657 -106.667 -11604.3 100.135 -404.176 89.1951 -13008.7 GPRESSURE: 1455900 1023.9 -95.0505 -156.5 56.6102 712.974 102.272 -96.4718 135.574 -890.438 PRESSAVG: 1455900 591.337 -56.5322 -75.6799 -56.5322 680.086 77.1151 -87.1125 66.8239 -1351.23 GPRESSAVG: 1455900 594.844 -58.3524 -67.4338 -70.7473 684.814 64.4449 -83.7611 71.4984 -1356.82 ENERGY: 1455900 6282.9096 12179.6300 5044.9643 242.5153 -113571.8939 1534.9056 2.8311 0.0000 35162.8871 -53121.2509 308.0753 -88284.1380 -52928.4989 307.5739 -11945.7616 282.1438 456002.6464 -26.6022 -25.7208 SMD 1456000 -15.7711 -8.31237 -8.75224 0 0 -149.297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1456000 -11543.9 -344.132 165.524 -344.132 -11926.4 399.947 162.932 391.443 -13761.7 GPRESSURE: 1456000 773.301 -97.011 38.5581 -245.403 520.104 331.788 157.776 311.829 -1476.03 PRESSAVG: 1456000 665.404 -120.237 -114.946 -120.237 782.874 104.929 -121.069 94.4837 -1356.91 GPRESSAVG: 1456000 656.317 -119.598 -119.427 -107.462 778.687 106.988 -132.456 89.1078 -1355.23 TIMING: 1456000 CPU: 4511.63, 0.0228168/step Wall: 4511.63, 0.0228168/step, 36.7795 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1456000 6362.6973 12266.8157 4989.4317 233.5177 -113378.7954 1248.3238 4.1674 0.0000 35168.3365 -53105.5051 308.1231 -88273.8416 -52927.3068 309.0456 -12410.6685 -60.8752 456012.7990 30.4565 26.5922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1456000 WRITING COORDINATES TO DCD FILE AT STEP 1456000 WRITING COORDINATES TO RESTART FILE AT STEP 1456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1456000 FINISHED WRITING RESTART VELOCITIES SMD 1456100 -15.8562 -8.02206 -8.72758 0 0 -158.211 PRESSURE: 1456100 -11938.2 -192.255 -105.379 -192.255 -11533.4 92.3146 -105.919 80.6957 -13398.6 GPRESSURE: 1456100 683.179 -235.492 -152.69 -268.46 887.041 141.79 -134.948 -23.0242 -1015.82 PRESSAVG: 1456100 590.713 -67.349 9.1846 -67.349 696.043 136.701 5.50436 125.337 -1260.25 GPRESSAVG: 1456100 591.098 -71.1771 14.5396 -78.7051 701.649 143.857 7.36849 126.599 -1256.83 ENERGY: 1456100 6326.9826 12233.8919 4989.8710 263.6755 -113401.9570 1314.9259 3.8215 0.0000 35218.9181 -53049.8707 308.5663 -88268.7888 -52865.8083 308.9809 -12290.0762 184.8004 456862.0647 8.8364 11.9726 SMD 1456200 -16.0705 -7.74127 -9.43224 0 -0 86.2388 PRESSURE: 1456200 -12224 -239.411 -453.762 -239.411 -11661.9 45.4462 -459.97 38.1758 -13559.4 GPRESSURE: 1456200 117.532 -42.3305 -355.568 -51.8682 537.546 167.63 -177.898 -32.7803 -1233.08 PRESSAVG: 1456200 606.293 -70.9335 -63.4379 -70.9335 695.903 114.952 -65.4285 104.557 -1229.61 GPRESSAVG: 1456200 602.77 -60.3926 -75.1128 -67.0287 694.415 116.284 -53.8249 106.869 -1229.06 ENERGY: 1456200 6326.8221 12273.2845 5006.1923 220.9624 -113320.8128 1098.9562 4.6487 0.0000 35247.5823 -53142.3642 308.8174 -88389.9465 -52957.2414 309.1265 -12481.7404 -192.6677 456004.1783 24.1946 22.7090 SMD 1456300 -16.0647 -7.71208 -9.40678 0 -0 77.0446 PRESSURE: 1456300 -11795.5 -144.471 -301.242 -144.471 -11459.9 6.04455 -306.316 -1.773 -13431.9 GPRESSURE: 1456300 759.135 -134.914 -213.78 -176.058 941.055 -100.597 -173.058 -176.268 -1014.86 PRESSAVG: 1456300 561.732 -163.866 -69.8939 -163.866 609.173 -9.67036 -75.7425 -15.9596 -1186.69 GPRESSAVG: 1456300 562.087 -172.557 -65.756 -154.273 598.691 -22.8972 -92.1404 -19.6418 -1196.19 ENERGY: 1456300 6446.4450 12253.1586 4986.2344 229.5700 -113629.9656 1478.3073 5.5197 0.0000 35213.1531 -53017.5776 308.5157 -88230.7307 -52831.8606 309.1194 -12229.1176 228.4427 454906.3613 -5.2613 -11.8032 SMD 1456400 -15.7676 -7.73186 -8.82776 0 0 -124.45 PRESSURE: 1456400 -11804.6 -154.619 -2.49567 -154.619 -10852.5 -41.6634 -9.94899 -54.5039 -13240.8 GPRESSURE: 1456400 863.205 -42.361 36.3876 -193.139 977.917 -258.513 42.2685 48.5833 -983.185 PRESSAVG: 1456400 569.828 -123.24 -77.779 -123.24 683.859 36.0327 -83.5576 26.0382 -1232.01 GPRESSAVG: 1456400 579.949 -123.328 -74.5236 -125.161 682.842 41.7507 -80.2563 27.0826 -1222.56 ENERGY: 1456400 6277.8623 12300.2476 4995.7396 245.2731 -113504.7741 1298.4243 3.6101 0.0000 35472.6690 -52910.9481 310.7895 -88383.6171 -52732.9043 309.8047 -11965.9791 285.9788 455109.6835 7.2254 13.4105 SMD 1456500 -15.6559 -8.03579 -8.51874 0 0 -232.149 PRESSURE: 1456500 -12405.2 -369.4 -29.0585 -369.4 -11283.2 95.7703 -26.6439 84.136 -13061.6 GPRESSURE: 1456500 107.015 -59.9448 -0.772837 -274.58 701.048 -39.2649 6.54551 80.6738 -1068.93 PRESSAVG: 1456500 409.544 -98.2866 -47.0699 -98.2866 711.414 52.7241 -49.6177 41.0592 -1186.75 GPRESSAVG: 1456500 404.686 -106.386 -60.0559 -106.231 713.449 44.4646 -38.2228 40.7999 -1188.71 ENERGY: 1456500 6267.2440 12172.6778 4941.6008 246.9867 -113413.2293 1297.3426 3.8902 0.0000 35614.7139 -52868.7734 312.0340 -88483.4873 -52682.3371 311.2118 -12250.0074 -86.9553 455996.4411 -21.9302 -23.5245 SMD 1456600 -15.5548 -7.79232 -8.59189 0 0 -207.086 PRESSURE: 1456600 -12499.3 -241.818 -381.13 -241.818 -11282.1 152.421 -373.158 138.201 -13666.3 GPRESSURE: 1456600 48.556 -266.468 -575.425 -39.5306 664.201 126.671 -320.773 68.1238 -1445.18 PRESSAVG: 1456600 418.681 -29.7933 31.1512 -29.7933 788.666 103.303 34.9669 89.6147 -1230.67 GPRESSAVG: 1456600 422.254 -13.2138 34.1208 -38.8625 787.748 111.098 21.6394 91.0104 -1238.56 ENERGY: 1456600 6333.6533 12237.9060 4959.3490 243.5807 -113126.5968 1271.3983 3.4723 0.0000 35200.9244 -52876.3129 308.4086 -88077.2373 -52690.0658 309.1756 -12482.5771 -244.1400 455707.4055 -7.7731 -9.5200 SMD 1456700 -15.6805 -7.97605 -8.93551 0 0 -88.062 PRESSURE: 1456700 -11846.3 382.938 162.301 382.938 -11737.8 225.306 154.209 213.427 -13463.3 GPRESSURE: 1456700 514.385 277.743 122.489 176.79 508.895 223.661 42.3505 109.188 -1336.83 PRESSAVG: 1456700 384.281 -87.1666 -26.9439 -87.1666 718.454 95.0319 -25.124 83.9277 -1128.78 GPRESSAVG: 1456700 385.077 -105.953 -23.0096 -72.7263 728.196 95.7253 -20.8029 91.3312 -1121.79 ENERGY: 1456700 6361.9121 12275.7668 4959.0112 245.7823 -113317.9729 1313.6289 1.7117 0.0000 35353.9307 -52806.2291 309.7492 -88160.1598 -52617.8391 309.6186 -12349.1418 -104.5150 455969.8554 -8.6808 -2.8392 SMD 1456800 -15.8993 -7.87426 -8.87017 0 0 -111.107 PRESSURE: 1456800 -11789.6 125.559 -22.3949 125.559 -11628.8 436.868 -30.2661 428.402 -13087 GPRESSURE: 1456800 719.058 -135.746 61.6305 22.8468 945.536 428.552 262.064 221.991 -1095.6 PRESSAVG: 1456800 451.205 3.2775 3.55943 3.2775 679.051 160.188 -6.2446 149.354 -1189.78 GPRESSAVG: 1456800 433.519 11.9394 14.2434 0.528604 675.307 154.928 -6.5598 146.986 -1184.46 ENERGY: 1456800 6324.9576 12245.4886 5041.6527 231.7426 -113427.7458 1386.9441 1.2188 0.0000 35348.8093 -52846.9320 309.7043 -88195.7413 -52663.3130 310.1196 -12168.4438 189.6644 456638.9668 -19.8399 -25.2097 SMD 1456900 -15.861 -7.35477 -8.9993 0 0 -66.5957 PRESSURE: 1456900 -11866.7 21.4705 -81.3615 21.4705 -11201.4 -132.906 -85.0056 -135.473 -13527.5 GPRESSURE: 1456900 646.119 -113.308 -46.293 -87.3667 1020.3 -187.997 45.2553 -77.0625 -1204.12 PRESSAVG: 1456900 556.24 -3.60672 -59.6876 -3.60672 738.446 215.337 -62.4451 209.037 -1245.97 GPRESSAVG: 1456900 557.912 0.952838 -76.2678 -4.58861 740.014 211.382 -59.0829 203.018 -1254.14 ENERGY: 1456900 6405.1034 12293.4637 4946.9518 251.3751 -113330.2564 1354.1387 2.0450 0.0000 35299.5253 -52777.6534 309.2725 -88077.1787 -52592.4081 309.8384 -12198.5477 154.0992 455990.7170 16.2401 14.5942 SMD 1457000 -16.0028 -7.31878 -9.05915 0 0 -46.1505 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1457000 -11624 -111.153 -278.62 -111.153 -10816.2 83.8609 -288.237 74.3454 -13480.5 GPRESSURE: 1457000 448.05 -85.7711 -238.877 -78.8106 958.783 143.191 -27.9543 110.132 -1355.17 PRESSAVG: 1457000 531.131 -3.59846 -57.3927 -3.59846 708.98 70.1422 -66.0176 65.3149 -1228.23 GPRESSAVG: 1457000 537.905 -5.82375 -51.7452 -0.948682 706.002 82.7907 -71.1349 70.4415 -1223.35 TIMING: 1457000 CPU: 4534.42, 0.0227887/step Wall: 4534.42, 0.0227887/step, 36.7277 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1457000 6317.7195 12318.1637 4954.4787 244.5776 -112698.6342 905.7221 2.2293 0.0000 35179.5089 -52776.2344 308.2210 -87955.7433 -52596.0792 309.7162 -11973.5414 17.2216 456024.5226 3.9590 6.8531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1457000 WRITING COORDINATES TO DCD FILE AT STEP 1457000 WRITING COORDINATES TO RESTART FILE AT STEP 1457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1457000 FINISHED WRITING RESTART VELOCITIES SMD 1457100 -16.5602 -7.35328 -9.14293 0 0 -17.3938 PRESSURE: 1457100 -11159 -536.317 -254.652 -536.317 -11227.6 71.3295 -258.833 52.0642 -12941.7 GPRESSURE: 1457100 1006.22 -127.881 74.1322 -422.943 826.817 -160.011 -20.7768 61.7885 -954.364 PRESSAVG: 1457100 508.629 35.1884 -63.741 35.1884 748.624 18.8087 -68.5513 6.06214 -1171.69 GPRESSAVG: 1457100 502.595 41.2641 -62.9633 29.4277 750.356 21.0493 -58.5941 -1.08647 -1177.26 ENERGY: 1457100 6330.6849 12213.9014 4986.5711 258.3316 -113235.2439 1202.3351 2.3402 0.0000 35408.9319 -52832.1477 310.2310 -88241.0796 -52646.4330 309.5753 -11776.1168 292.8904 455879.1174 28.5196 25.2306 SMD 1457200 -16.7946 -7.36806 -8.87361 0 0 -111.3 PRESSURE: 1457200 -12031.5 -204.751 -380.317 -204.751 -11558.4 -190.72 -376.361 -204.786 -14160.5 GPRESSURE: 1457200 64.1867 -254.875 -216.663 36.8383 378.102 -188.159 -69.6301 -115.422 -1937.72 PRESSAVG: 1457200 536.635 0.126226 -90.431 0.126226 757.493 -24.784 -89.6411 -42.8859 -1290.78 GPRESSAVG: 1457200 543.238 -2.59893 -84.8667 9.28799 753.365 -24.9614 -91.382 -42.7051 -1290.65 ENERGY: 1457200 6432.5921 12189.5602 4965.3013 253.6359 -112866.7146 849.8774 2.6183 0.0000 35312.6781 -52860.4512 309.3877 -88173.1294 -52674.6613 309.7973 -12583.4892 -498.4759 456265.4324 1.1158 1.9858 SMD 1457300 -16.0125 -7.39457 -9.32387 0 -0 44.768 PRESSURE: 1457300 -11788.3 93.8802 -340.283 93.8802 -11228.9 111.667 -330.579 101.787 -13426.9 GPRESSURE: 1457300 559.612 -44.5122 71.6664 60.9979 628.259 117.529 -138.661 17.9051 -1369.09 PRESSAVG: 1457300 503.035 20.9672 -107.783 20.9672 693.378 41.0745 -102.256 30.0622 -1252.55 GPRESSAVG: 1457300 501.687 15.4815 -101.585 24.794 697.018 34.1723 -105.651 35.7357 -1246.86 ENERGY: 1457300 6353.1843 12243.4596 4958.3216 262.5888 -113221.7830 1288.8898 2.8003 0.0000 35154.4775 -52958.0610 308.0017 -88112.5385 -52772.1457 309.4528 -12148.0332 -60.4059 456173.6757 -18.7122 -16.0526 SMD 1457400 -15.8358 -7.41857 -9.16188 0 0 -11.8517 PRESSURE: 1457400 -11859 -57.9625 -269.825 -57.9625 -11093.2 9.04222 -260.338 2.78497 -12873.1 GPRESSURE: 1457400 261.974 -132.38 -48.3376 -109.882 641.499 117.588 -5.91503 52.2455 -896.716 PRESSAVG: 1457400 467.816 -19.1701 -50.0611 -19.1701 756.998 50.9604 -38.5229 41.8139 -1205.47 GPRESSAVG: 1457400 466.65 -7.36036 -61.4932 -33.8723 750.445 43.3354 -41.1228 40.9795 -1207.74 ENERGY: 1457400 6321.9701 12198.0253 4947.3834 258.0552 -113227.2790 1236.8419 3.9985 0.0000 35424.3874 -52836.6172 310.3665 -88261.0046 -52655.5728 309.8357 -11941.7602 2.2526 455897.1508 6.4480 3.1193 SMD 1457500 -16.2948 -7.68572 -8.61827 0 0 -201.049 PRESSURE: 1457500 -11097.8 -1.20315 -462.127 -1.20315 -11943.4 -31.0814 -459.546 -35.8605 -13289.2 GPRESSURE: 1457500 659.778 -129.933 -35.7289 -37.0263 210.068 -37.7407 -72.1831 105.282 -1248.52 PRESSAVG: 1457500 468.198 -19.2331 -64.3105 -19.2331 648.332 -4.21787 -55.9495 -10.9139 -1202.09 GPRESSAVG: 1457500 470.964 -26.3313 -61.5996 -20.1033 654.153 -2.50007 -43.9334 0.11803 -1199.94 ENERGY: 1457500 6335.1788 12274.9894 4963.4524 245.8220 -113223.6862 1105.3319 2.9020 0.0000 35494.2152 -52801.7944 310.9782 -88296.0096 -52610.2477 310.3401 -12110.1673 -126.2251 456804.4931 -28.5209 -24.9427 SMD 1457600 -16.1618 -7.1626 -8.8511 0 0 -120.511 PRESSURE: 1457600 -11553.6 50.2976 7.72302 50.2976 -11086.9 -146.241 0.453569 -152.878 -12795.4 GPRESSURE: 1457600 937.45 -71.1482 179.644 62.1166 1204.52 -66.0079 38.5819 45.4087 -908.638 PRESSAVG: 1457600 583.026 0.500387 41.2642 0.500387 654.606 108.365 39.8435 101.796 -1242.79 GPRESSAVG: 1457600 586.146 -1.44307 42.159 12.0197 660.715 109.164 28.1665 93.177 -1231.42 ENERGY: 1457600 6319.1990 12120.6734 4962.0998 244.7556 -113456.4625 1335.3177 3.4355 0.0000 35658.9550 -52812.0264 312.4216 -88470.9815 -52621.1812 310.4966 -11811.9574 411.1115 456197.7733 -1.7201 5.1483 SMD 1457700 -16.4404 -7.27309 -9.30817 0 -0 37.9235 PRESSURE: 1457700 -12035.1 260.933 -131.255 260.933 -11362.3 -201.768 -135.112 -209.79 -13463 GPRESSURE: 1457700 490.252 17.8228 -67.8961 -13.4023 630.306 -335.123 -63.422 -323.793 -1336.5 PRESSAVG: 1457700 543.204 6.54268 11.4821 6.54268 635.728 -6.63438 4.62488 -15.9304 -1154.11 GPRESSAVG: 1457700 539.091 7.65356 7.24977 -5.02247 640.281 -4.65515 5.7138 -15.4867 -1161.42 ENERGY: 1457700 6449.0387 12262.3454 4960.2106 257.3066 -113301.5917 1341.3750 1.5392 0.0000 35200.1542 -52829.6219 308.4019 -88029.7762 -52649.8131 310.3137 -12286.8033 -71.9823 456529.2912 8.2726 5.9845 SMD 1457800 -16.6234 -7.2248 -8.78907 0 0 -142.756 PRESSURE: 1457800 -11583.9 12.2749 -370.958 12.2749 -11356.5 136.778 -380.884 128.179 -13394.9 GPRESSURE: 1457800 773.101 -35.975 -190.149 -118.74 1153.52 100.162 -157.94 -55.0144 -1018.19 PRESSAVG: 1457800 524.325 -24.3546 -65.2745 -24.3546 646.512 -86.9861 -73.1733 -97.3688 -1125.27 GPRESSAVG: 1457800 526.002 -33.7306 -77.6712 -13.8879 638.56 -75.4047 -66.4083 -102.409 -1120.17 ENERGY: 1457800 6338.9043 12111.3509 5029.4906 262.4582 -113176.8372 1227.5779 3.8229 0.0000 35325.1810 -52878.0513 309.4973 -88203.2323 -52688.6588 309.7240 -12111.7650 302.8092 456196.1234 15.1884 14.7981 SMD 1457900 -15.941 -7.13215 -8.93833 0 0 -91.2497 PRESSURE: 1457900 -11859.8 518.682 533.429 518.682 -11918.8 137.731 526.143 132.399 -13117.3 GPRESSURE: 1457900 400.362 317.445 467.434 410.004 514.273 34.4055 385.791 16.8014 -1008.33 PRESSAVG: 1457900 560.986 84.4979 -16.8466 84.4979 514.594 -7.37949 -21.9741 -13.4001 -1036.75 GPRESSAVG: 1457900 558.533 82.0786 -12.0155 82.6313 517.232 -6.47671 -35.6863 -8.39812 -1048.47 ENERGY: 1457900 6308.8671 12328.6428 4921.6559 254.7723 -113076.5245 1146.2215 4.1657 0.0000 35257.8605 -52854.3386 308.9074 -88112.1991 -52669.1215 309.3414 -12298.6349 -31.2323 456022.8872 12.9447 9.0984 SMD 1458000 -16.3388 -7.21612 -9.02346 0 0 -62.0237 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1458000 -11861.9 419.425 139.711 419.425 -11991.1 175.018 133.097 170.384 -13346.7 GPRESSURE: 1458000 262.609 190.991 140.333 274.298 181.476 29.9316 94.5385 -68.0757 -1544.54 PRESSAVG: 1458000 590.867 92.0184 -51.1895 92.0184 485.078 -48.7191 -60.8713 -54.9024 -1111.7 GPRESSAVG: 1458000 584.827 91.2686 -45.6114 93.7799 479.761 -61.1788 -52.139 -51.363 -1111.42 TIMING: 1458000 CPU: 4557.31, 0.022886/step Wall: 4557.31, 0.022886/step, 36.8782 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1458000 6394.6008 12165.0839 4978.2093 243.7668 -112840.5137 934.3958 3.9220 0.0000 35219.0602 -52901.4749 308.5675 -88120.5351 -52713.4446 309.4321 -12399.9015 -366.8194 455509.2893 -11.9197 -15.6092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1458000 WRITING COORDINATES TO DCD FILE AT STEP 1458000 WRITING COORDINATES TO RESTART FILE AT STEP 1458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1458000 FINISHED WRITING RESTART VELOCITIES SMD 1458100 -16.435 -7.09023 -8.46022 0 0 -258.037 PRESSURE: 1458100 -11584.7 -69.8921 -229.44 -69.8921 -11301.4 -14.8636 -229.175 -20.7628 -12263 GPRESSURE: 1458100 627.38 11.5717 -41.1031 29.7176 985.947 -158.516 -147.014 -67.8783 -528.336 PRESSAVG: 1458100 470.646 111.444 44.3586 111.444 581.843 86.3039 39.6644 80.587 -1069.05 GPRESSAVG: 1458100 472.899 116.93 42.3957 110.277 588.911 94.0745 41.0929 84.2341 -1080.3 ENERGY: 1458100 6392.6842 12240.1620 5077.9519 246.8895 -113287.3224 1209.5684 3.1738 0.0000 35169.6102 -52947.2823 308.1343 -88116.8926 -52760.6736 309.6101 -11716.3795 361.6637 455992.5446 -5.5191 -6.1646 SMD 1458200 -16.3321 -7.35948 -9.29585 0 -0 31.9095 PRESSURE: 1458200 -12189.3 111.952 -393.893 111.952 -12024.6 -673.32 -396.782 -679.486 -13476.6 GPRESSURE: 1458200 -34.6115 134.123 -276.549 -59.6861 233.998 -407.332 -184.425 -633.775 -1553.73 PRESSAVG: 1458200 562.476 123.491 -10.8764 123.491 530.599 15.0632 -11.9606 7.24974 -1135.16 GPRESSAVG: 1458200 565.934 123.21 -14.3996 127.394 528.5 23.2825 -9.13 -1.42317 -1126.79 ENERGY: 1458200 6426.1263 12208.3095 4987.9117 248.0304 -113368.5391 1261.4432 2.2360 0.0000 35230.4282 -53004.0538 308.6671 -88234.4820 -52820.8653 308.5131 -12563.4847 -451.4491 456180.3215 -14.0272 -10.7839 SMD 1458300 -16.4274 -6.97791 -9.33124 0 -0 43.8558 PRESSURE: 1458300 -11272.7 53.5088 158.51 53.5088 -11145.4 -66.323 155.135 -74.5495 -13228.1 GPRESSURE: 1458300 868.903 97.8534 128.732 111.506 839.585 -73.2361 243.038 -0.44719 -1332.97 PRESSAVG: 1458300 575.782 53.7377 75.0136 53.7377 667.619 11.683 71.8231 3.59334 -1176.94 GPRESSAVG: 1458300 584.821 54.8601 75.3799 54.7515 657.031 8.41998 73.0404 -5.53944 -1176.14 ENERGY: 1458300 6363.4231 12153.0736 4952.1100 239.5363 -113489.3658 1331.6817 2.1759 0.0000 35405.2545 -53042.1108 310.1988 -88447.3653 -52852.2712 308.6676 -11882.0906 125.1722 456126.8094 22.1540 21.9051 SMD 1458400 -16.2796 -7.01943 -8.99323 0 0 -73.9157 PRESSURE: 1458400 -11072.2 45.7633 -145.043 45.7633 -11296.2 213.362 -143.361 214.572 -12846.9 GPRESSURE: 1458400 1360.54 -9.50594 -128.132 -148.145 1158.83 189.679 75.5533 182.872 -805.456 PRESSAVG: 1458400 649.587 127.488 27.5941 127.488 590.364 -38.9563 27.199 -43.7363 -1177.73 GPRESSAVG: 1458400 646.236 126.782 39.5143 129.871 609.553 -50.8603 30.8081 -31.4401 -1176.56 ENERGY: 1458400 6328.5828 12075.0424 5080.3791 234.9623 -113309.0690 1410.0419 2.6283 0.0000 35125.4467 -53051.9854 307.7473 -88177.4321 -52868.7977 308.9906 -11738.4235 571.3072 455375.1276 20.7417 26.4098 SMD 1458500 -16.1013 -7.13573 -9.52888 0 -0 111.819 PRESSURE: 1458500 -11315.5 121.721 -333.265 121.721 -11623.7 -76.4601 -338.599 -65.0821 -12939.9 GPRESSURE: 1458500 827.478 21.4192 -113.73 -121.787 557.718 -78.7736 -110.833 -46.7427 -866.812 PRESSAVG: 1458500 626.435 70.4111 142.348 70.4111 537.038 -92.9266 140.213 -87.4984 -1202.51 GPRESSAVG: 1458500 627.519 61.9803 134.423 56.5197 535.887 -83.5869 135.723 -95.9895 -1197.16 ENERGY: 1458500 6445.7306 12113.9525 5002.8099 240.8561 -113389.9281 1456.3102 3.4738 0.0000 35180.7151 -52946.0799 308.2315 -88126.7950 -52768.5365 308.2548 -11959.6988 172.7949 454832.1401 -13.0113 -11.2514 SMD 1458600 -16.2358 -7.03973 -9.7502 0 -0 188.358 PRESSURE: 1458600 -11598.3 126.751 223.476 126.751 -12142.8 84.6932 217.266 91.2924 -13722.3 GPRESSURE: 1458600 693.901 174.011 233.553 70.2008 459.257 55.7881 379.689 98.143 -1553.27 PRESSAVG: 1458600 698.619 53.5895 161.742 53.5895 587.814 -13.8524 156.792 -4.60647 -1206.96 GPRESSAVG: 1458600 696.624 60.4294 159.205 52.99 576.999 -23.9895 160.542 0.184892 -1208.38 ENERGY: 1458600 6420.8694 12277.4761 5096.3759 233.7248 -113071.9045 1058.8403 1.6235 0.0000 35001.0082 -52981.9864 306.6571 -87982.9946 -52801.6570 309.0862 -12487.7892 -133.3708 456638.8715 26.4895 21.7460 SMD 1458700 -16.1692 -7.20408 -9.21361 0 -0 1.59982 PRESSURE: 1458700 -11945.9 241.318 -8.16966 241.318 -12028.2 -243.04 -9.90139 -244.722 -13206.4 GPRESSURE: 1458700 780.561 179.688 105.028 88.4129 756.308 -130.39 158.827 -125.255 -1133.03 PRESSAVG: 1458700 654.877 143.644 189.243 143.644 551.418 -55.4536 186.025 -53.8051 -1161.16 GPRESSAVG: 1458700 649.107 154.243 191.003 151.021 546.921 -48.0443 184.071 -61.2208 -1161.97 ENERGY: 1458700 6305.9893 12202.8034 5018.9368 226.6116 -113438.7190 1413.3145 1.8028 0.0000 35261.4280 -53007.8326 308.9387 -88269.2606 -52823.0074 308.5015 -12393.4793 134.6144 455124.0911 15.0467 11.3536 SMD 1458800 -16.1386 -6.84725 -9.08365 0 0 -43.8942 PRESSURE: 1458800 -12030.4 16.7704 122.734 16.7704 -11837 -20.1872 121.27 -14.0856 -13040.2 GPRESSURE: 1458800 237.92 62.4484 190.735 89.2486 260.48 70.5187 307.975 84.1059 -1431.6 PRESSAVG: 1458800 549.094 43.1971 29.5928 43.1971 662.487 -42.0045 26.4636 -43.3772 -1191.15 GPRESSAVG: 1458800 539.461 28.4879 33.6644 52.258 668.829 -43.7988 27.9966 -47.6515 -1200.01 ENERGY: 1458800 6335.9837 12324.1201 5053.5432 268.1480 -112981.3152 830.3257 2.0067 0.0000 35253.6670 -52913.5207 308.8707 -88167.1877 -52727.1084 309.3238 -12302.5232 -311.0662 455581.7968 6.8106 2.7604 SMD 1458900 -16.223 -6.66001 -9.35563 0 -0 50.2447 PRESSURE: 1458900 -12216.6 -233.868 -29.3532 -233.868 -11578.1 78.4026 -33.987 84.7124 -13104.1 GPRESSURE: 1458900 171.958 -8.05309 100.64 -23.3211 485.786 62.8982 17.7476 121.357 -1160.77 PRESSAVG: 1458900 561.398 -11.2572 116.683 -11.2572 502.46 69.2535 113.261 73.8936 -990.471 GPRESSAVG: 1458900 577.573 3.51627 117.824 -16.1413 502.108 55.5016 105.594 83.6779 -988.113 ENERGY: 1458900 6390.8757 12118.5825 5070.4145 253.9593 -112844.6806 891.7814 2.0008 0.0000 35100.8759 -53016.1905 307.5320 -88117.0664 -52836.6745 309.4591 -12299.5907 -167.6758 455360.3223 24.4622 30.5226 SMD 1459000 -16.6243 -6.75878 -9.00885 0 0 -70.5726 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1459000 -11285.9 111.371 364.394 111.371 -11694.7 137.882 367.372 137.051 -13238.5 GPRESSURE: 1459000 840.702 76.8047 339.116 189.37 491.249 175.767 274.865 7.94635 -1170.54 PRESSAVG: 1459000 520.472 6.29366 61.302 6.29366 525.702 78.6517 60.5472 78.2526 -1065.77 GPRESSAVG: 1459000 519.869 -5.71672 59.9119 6.98838 516.589 92.4521 61.9177 78.5215 -1060.51 TIMING: 1459000 CPU: 4580.26, 0.0229504/step Wall: 4580.26, 0.0229504/step, 36.9756 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1459000 6344.2803 12239.4659 5020.3316 267.8938 -113372.2644 1177.8092 3.3260 0.0000 35309.4251 -53009.7325 309.3592 -88319.1575 -52821.1078 308.8024 -12073.0279 53.8036 454797.1414 -6.5305 -8.0166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1459000 WRITING COORDINATES TO DCD FILE AT STEP 1459000 WRITING COORDINATES TO RESTART FILE AT STEP 1459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1459000 FINISHED WRITING RESTART VELOCITIES SMD 1459100 -16.4063 -6.60361 -9.57253 0 -0 124.898 PRESSURE: 1459100 -11873.2 270.045 733.69 270.045 -10663 141.792 727.615 153.186 -13220.8 GPRESSURE: 1459100 351.617 452.463 619.81 283.312 1136.24 229.587 470.745 209.193 -1316.86 PRESSAVG: 1459100 648.174 28.9111 161.577 28.9111 614.735 73.138 161.442 78.9931 -1231.86 GPRESSAVG: 1459100 640.613 31.7853 157.092 19.9291 625.655 66.2476 158.869 86.0061 -1236.05 ENERGY: 1459100 6390.8091 12224.6003 5052.6214 256.7627 -113118.1510 1226.2491 3.5194 0.0000 34991.1016 -52972.4874 306.5703 -87963.5890 -52791.1911 309.2604 -11919.0164 56.9986 455672.7704 10.3512 10.0715 SMD 1459200 -16.5318 -6.88451 -9.50266 0 -0 100.279 PRESSURE: 1459200 -11365.7 -4.04742 137.496 -4.04742 -11323.1 -37.1465 135.289 -39.0537 -13284.8 GPRESSURE: 1459200 901.115 142.348 125.423 162.065 772.744 -139.158 167.526 114.519 -1077.84 PRESSAVG: 1459200 675.984 136.876 54.5181 136.876 565.672 -7.76678 49.2421 -5.99048 -1248.66 GPRESSAVG: 1459200 683.052 143.848 49.8423 137.884 564.646 -4.59631 61.8255 -12.8192 -1243.45 ENERGY: 1459200 6263.2320 12246.5908 5032.7084 239.3008 -113587.3449 1334.8852 3.2349 0.0000 35505.3487 -52962.0442 311.0758 -88467.3929 -52775.7482 309.3483 -11991.2138 198.6733 455346.1343 -2.3336 1.4170 LDB: ============= START OF LOAD BALANCING ============== 4592.46 LDB: ============== END OF LOAD BALANCING =============== 4592.46 SMD 1459300 -16.4305 -7.14768 -8.85387 0 0 -125.455 PRESSURE: 1459300 -12299.1 -28.5419 256.535 -28.5419 -11687.2 36.0884 253.183 23.1012 -12744.6 GPRESSURE: 1459300 169.761 73.7698 235.779 83.4866 518.414 91.027 278.343 68.3342 -625.872 PRESSAVG: 1459300 548.936 55.212 179.467 55.212 552.362 -45.2318 172.936 -50.6299 -1139.1 GPRESSAVG: 1459300 558.648 54.0175 193.305 55.9237 550.784 -45.6791 156.169 -45.971 -1137.88 ENERGY: 1459300 6418.1131 12325.8923 5017.0633 256.8784 -113446.5627 1246.6745 3.2839 0.0000 35295.3580 -52883.2993 309.2360 -88178.6573 -52699.2780 309.6508 -12243.6322 20.7676 456675.6818 -12.6000 -9.4836 LDB: ============= START OF LOAD BALANCING ============== 4594.72 LDB: TIME 4594.72 LOAD: AVG 1.50037 MAX 1.54622 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2194 LDB: TIME 4594.72 LOAD: AVG 1.50037 MAX 1.54622 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2194 LDB: ============== END OF LOAD BALANCING =============== 4594.72 SMD 1459400 -16.5108 -7.05845 -8.84085 0 0 -130.326 PRESSURE: 1459400 -11734.5 112.767 -36.0943 112.767 -11936.5 238.054 -37.4691 242.042 -12923 GPRESSURE: 1459400 690.445 176.923 33.8085 76.0657 405.523 6.54969 -51.1538 -68.8916 -834.511 PRESSAVG: 1459400 546.111 96.5746 66.1953 96.5746 469.799 124.156 64.9207 118.563 -928.984 GPRESSAVG: 1459400 538.818 90.9425 59.6056 89.8293 475.615 124.097 73.4285 110.28 -937.71 ENERGY: 1459400 6377.5693 12317.7904 5000.8487 258.9251 -113256.9106 1257.7217 2.6129 0.0000 35148.6652 -52892.7771 307.9507 -88041.4424 -52713.5901 308.8954 -12198.0040 87.1525 457851.4685 28.9753 25.5744 SMD 1459500 -16.5261 -7.28404 -9.31972 0 -0 35.6837 PRESSURE: 1459500 -11574.6 135.161 49.119 135.161 -11922.1 408.011 43.9282 414.774 -13322.6 GPRESSURE: 1459500 784.997 144.824 144.54 -7.90815 665.041 107.119 362.443 209.926 -1105.38 PRESSAVG: 1459500 647.283 32.4527 34.9405 32.4527 559.07 119.069 33.6498 128.041 -1153.37 GPRESSAVG: 1459500 646.162 37.2938 35.6601 43.213 548.32 117.789 38.1806 130.546 -1148.32 ENERGY: 1459500 6401.7533 12310.0538 5021.7866 253.3992 -113697.9368 1579.8553 4.2503 0.0000 35160.6086 -52966.2296 308.0554 -88126.8383 -52782.7531 308.9880 -12273.1139 114.8849 455926.5383 17.6617 15.3889 SMD 1459600 -16.3992 -6.90848 -8.84101 0 0 -130.964 PRESSURE: 1459600 -11905.1 119.219 55.5449 119.219 -11758 71.4391 58.5154 73.6865 -13821.5 GPRESSURE: 1459600 360.847 32.4589 253.956 63.3196 463.362 33.9081 118.61 91.5569 -1578.92 PRESSAVG: 1459600 588.751 21.7094 69.8701 21.7094 514.315 113.025 67.2568 118.597 -1178.81 GPRESSAVG: 1459600 588.794 15.3527 64.8384 22.1719 522.252 114.732 60.2728 123.293 -1182.96 ENERGY: 1459600 6364.8730 12440.5635 4985.6880 244.7877 -113647.0964 1349.2758 2.5645 0.0000 35223.7253 -53035.6188 308.6084 -88259.3440 -52854.3891 309.3906 -12494.8659 -251.5693 456611.4489 -25.2488 -23.9709 SMD 1459700 -16.6067 -6.98255 -8.93362 0 0 -99.1387 PRESSURE: 1459700 -11874.5 237.451 45.3009 237.451 -11845.1 208.383 48.4986 194.844 -13395.4 GPRESSURE: 1459700 405.816 163.4 73.2388 347.722 282.846 273.197 -77.6013 99.3887 -1267.1 PRESSAVG: 1459700 508.25 -46.0267 94.6473 -46.0267 603.585 190.777 96.5526 185.782 -1055.77 GPRESSAVG: 1459700 508.227 -39.4092 94.7579 -49.3871 599.925 194.129 102.721 184.447 -1063.19 ENERGY: 1459700 6357.0314 12249.8561 5034.4684 258.9479 -113160.3187 1058.9120 2.2635 0.0000 35145.0024 -53053.8372 307.9187 -88198.8396 -52876.0111 309.3483 -12371.6682 -192.8141 457217.4842 18.6871 14.9874 SMD 1459800 -16.7092 -6.97899 -9.64878 0 -0 148.957 PRESSURE: 1459800 -11329.9 236.725 69.0007 236.725 -11583.6 222.047 61.7711 208.332 -13133.2 GPRESSURE: 1459800 664.818 130.756 109.498 117.823 757.816 66.1205 -69.2073 24.3043 -960.855 PRESSAVG: 1459800 660.763 128.451 122.479 128.451 514.154 135.924 122.251 119.104 -1151.81 GPRESSAVG: 1459800 654.127 120.843 128.79 127.544 513.696 138.411 110.988 105.845 -1142.6 ENERGY: 1459800 6479.6425 12328.0612 5040.6366 257.7208 -113461.8595 1329.5685 2.3815 0.0000 34930.3952 -53093.4531 306.0384 -88023.8484 -52912.8516 308.4370 -12015.5716 153.9265 456956.4724 7.7030 8.4067 SMD 1459900 -16.9182 -7.49552 -9.91337 0 -0 240.526 PRESSURE: 1459900 -11895.7 -211.338 368.731 -211.338 -11754.2 398.975 371.7 384.281 -13109.6 GPRESSURE: 1459900 464.226 -194.627 348.513 -36.981 678.101 154.781 397.94 248.017 -1036.14 PRESSAVG: 1459900 638.023 58.3333 0.160897 58.3333 593.862 147.038 -2.8655 132.718 -1248.79 GPRESSAVG: 1459900 636.705 69.6123 -12.4917 49.6614 596.385 154.751 7.4209 142.809 -1243.81 ENERGY: 1459900 6473.7162 12274.9545 4989.8587 247.0893 -113739.3763 1448.2196 3.2642 0.0000 35212.5592 -53089.7147 308.5105 -88302.2739 -52910.8987 309.1431 -12253.1574 35.3963 456184.2015 -5.6334 -3.5719 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1460000 -17.1151 -6.89618 -10.0145 0 -0 275.32 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1460000 -11499.9 66.8003 287.578 66.8003 -12072.3 537.587 290.093 519.08 -12783.6 GPRESSURE: 1460000 870.334 34.4856 105.664 -0.142403 213.424 389.994 385.518 308.379 -936.82 PRESSAVG: 1460000 587.929 22.0464 49.5079 22.0464 582.24 233.046 51.8598 216.424 -1139.25 GPRESSAVG: 1460000 589.681 6.30678 59.3045 33.4538 577.007 220.7 43.8391 213.784 -1145.35 TIMING: 1460000 CPU: 4603.12, 0.0228613/step Wall: 4603.12, 0.0228613/step, 36.8257 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460000 6427.8987 12160.0169 5003.9005 249.1301 -113412.2188 1271.0763 3.4441 0.0000 35105.8271 -53190.9251 307.5754 -88296.7522 -53003.7228 309.0365 -12118.6078 48.9795 456406.5284 10.3052 7.1119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1460000 WRITING COORDINATES TO DCD FILE AT STEP 1460000 WRITING COORDINATES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART VELOCITIES SMD 1460100 -16.6912 -6.72737 -9.92523 0 -0 243.951 PRESSURE: 1460100 -12055.6 -158.907 -165.349 -158.907 -11844.9 186.012 -174.416 161.488 -13055.5 GPRESSURE: 1460100 200.73 -152.872 -154.743 82.5731 389.413 -59.2946 -29.3867 -62.4463 -1027.29 PRESSAVG: 1460100 644.442 -24.8026 76.9867 -24.8026 592.991 243.963 72.1948 222.884 -1184.76 GPRESSAVG: 1460100 647.154 -18.5687 71.0102 -28.6777 595.142 242.498 79.39 222.42 -1182.11 ENERGY: 1460100 6392.9654 12152.9307 5001.3309 249.4240 -113582.6506 1237.2994 3.2232 0.0000 35237.3762 -53308.1008 308.7280 -88545.4770 -53120.4336 309.0261 -12318.6767 -145.7165 455552.6660 17.5566 20.0623 SMD 1460200 -16.5685 -6.73416 -9.77238 0 -0 190.505 PRESSURE: 1460200 -11128.1 -66.0014 171.697 -66.0014 -11358.6 359.267 177.375 333.602 -13361.8 GPRESSURE: 1460200 803.468 -34.0964 86.0869 48.5924 768.38 168 196.269 147.308 -1091.75 PRESSAVG: 1460200 639.212 11.2521 24.1738 11.2521 617.857 84.5832 23.403 58.3459 -1336.34 GPRESSAVG: 1460200 637.263 7.71528 37.4565 8.96301 625.538 76.3493 19.6641 56.2865 -1341.03 ENERGY: 1460200 6404.6062 12206.7671 4999.2872 255.9914 -113534.3234 1252.0324 4.0316 0.0000 35043.9762 -53367.6314 307.0335 -88411.6075 -53184.9445 308.2666 -11949.4897 160.0311 454802.3547 -26.4225 -26.0770 SMD 1460300 -16.3145 -6.65905 -9.48528 0 -0 90.4192 PRESSURE: 1460300 -11354.8 -141.648 209.392 -141.648 -11330.7 387.112 223.456 351.727 -13082.5 GPRESSURE: 1460300 931.622 -76.667 237.647 77.3334 880.906 143.115 216.628 178.938 -1079.19 PRESSAVG: 1460300 685.54 -6.45248 98.5925 -6.45248 596.811 118.824 107.348 88.3476 -1185.44 GPRESSAVG: 1460300 690.64 -4.20498 94.2053 8.4733 598.417 131.23 107.01 83.9231 -1176.77 ENERGY: 1460300 6410.5014 12251.8228 5020.0266 259.9904 -113663.2308 1371.0158 5.8982 0.0000 34993.4546 -53350.5208 306.5909 -88343.9755 -53161.5700 307.1069 -11922.6570 244.4465 454957.9630 32.3027 37.4291 SMD 1460400 -16.3333 -6.69036 -9.49439 0 -0 93.2358 PRESSURE: 1460400 -11884.6 -244.473 -83.9578 -244.473 -11878.3 -64.5247 -67.3581 -94.9805 -13219.1 GPRESSURE: 1460400 585.033 -165.26 18.7768 -117.903 537.621 -232.153 81.2581 -229.899 -1080.05 PRESSAVG: 1460400 564.35 -94.5518 141.389 -94.5518 675.855 99.5325 156.484 63.3671 -1265.13 GPRESSAVG: 1460400 577.283 -82.1516 141.739 -101.655 676.865 94.6061 177.668 73.8821 -1270.71 ENERGY: 1460400 6398.6745 12213.6120 5067.6886 266.5352 -113468.1531 1209.8865 4.7457 0.0000 35002.1719 -53304.8387 306.6673 -88307.0106 -53117.2805 307.3633 -12327.3101 14.2001 454959.5924 -8.3087 -5.5216 SMD 1460500 -16.5525 -6.23952 -9.62937 0 -0 139.78 PRESSURE: 1460500 -11954.8 213.909 391.543 213.909 -11309.3 145.277 406.036 130.696 -13356.4 GPRESSURE: 1460500 757.974 143.691 299.663 42.6359 1097.05 -4.38738 286.454 29.0242 -1015.07 PRESSAVG: 1460500 619.63 -15.3294 72.6167 -15.3294 692.855 79.7653 87.307 60.0648 -1368.99 GPRESSAVG: 1460500 612.462 -29.1407 80.9727 -20.3072 690.154 80.5229 59.6747 47.8828 -1370.79 ENERGY: 1460500 6309.6533 12299.1948 5008.5355 239.6243 -113593.5029 1296.1883 3.2211 0.0000 35108.0875 -53328.9980 307.5952 -88437.0855 -53142.9599 307.3266 -12206.8471 279.9848 455074.1632 -18.8352 -22.7250 SMD 1460600 -16.5869 -6.54263 -9.99417 0 -0 266.164 PRESSURE: 1460600 -12302.5 253.941 151.403 253.941 -12046.1 320.306 155.207 314.106 -13441.9 GPRESSURE: 1460600 547.356 -43.5041 -13.1906 100.157 368.756 132.594 225.883 117.056 -1370.41 PRESSAVG: 1460600 506.422 83.9974 159.275 83.9974 708.022 146.382 165.502 136.913 -1229.38 GPRESSAVG: 1460600 497.763 91.7405 148.476 78.5023 697.241 147.576 183.5 152.217 -1219.89 ENERGY: 1460600 6453.8688 12193.8962 5005.4909 251.2609 -113510.7237 1142.4243 1.8477 0.0000 35159.4680 -53302.4669 308.0454 -88461.9349 -53115.2217 308.3663 -12596.8452 -151.4325 456641.4063 -4.9780 -8.2962 SMD 1460700 -16.277 -6.45568 -9.60341 0 -0 130.07 PRESSURE: 1460700 -12036 -98.313 303.352 -98.313 -11844.9 263.532 301.516 253.649 -13679.3 GPRESSURE: 1460700 522.992 -153.173 327.089 -272.124 374.991 264.078 322.982 162.047 -1679 PRESSAVG: 1460700 651.521 47.4922 168.05 47.4922 630.758 97.8996 168.026 86.0686 -1292.12 GPRESSAVG: 1460700 660.823 36.4692 169.706 46.133 629.498 101.42 156.546 73.3894 -1298.62 ENERGY: 1460700 6453.0610 12234.4087 5051.4664 257.9246 -113637.8916 1260.3929 2.9715 0.0000 35041.4078 -53336.2587 307.0110 -88377.6664 -53157.3276 307.5438 -12520.0854 -260.3401 455548.7906 -3.2816 -2.7653 SMD 1460800 -17.0114 -7.04449 -9.0305 0 0 -69.3051 PRESSURE: 1460800 -11925.1 71.6655 414.138 71.6655 -11432 273.722 412.548 258.916 -13433.9 GPRESSURE: 1460800 329.133 -62.7776 395.736 137.25 816.064 -71.4144 179.474 -78.92 -1382.25 PRESSAVG: 1460800 633.309 62.6244 163.757 62.6244 638.176 90.7941 158.376 77.499 -1306.09 GPRESSAVG: 1460800 627.191 69.3792 158.923 58.4994 641.116 87.3244 156.07 61.9661 -1304.83 ENERGY: 1460800 6394.1393 12308.9169 5005.2122 229.1165 -113491.5032 1191.7295 3.5070 0.0000 35015.5305 -53343.3514 306.7843 -88358.8818 -53158.4889 308.2571 -12263.6588 -79.0160 455579.8383 -11.5358 -12.1749 SMD 1460900 -16.4475 -6.71694 -9.17071 0 0 -20.945 PRESSURE: 1460900 -11918.8 282.472 51.4039 282.472 -11667.8 88.6152 44.6187 78.6156 -13495.1 GPRESSURE: 1460900 447.472 78.2103 -22.6599 97.0643 663.137 -29.5439 11.0899 -35.188 -1125.72 PRESSAVG: 1460900 561.333 112.483 47.1876 112.483 682.308 53.8507 46.011 35.8382 -1222.32 GPRESSAVG: 1460900 557.847 111.438 55.6713 124.585 687.85 55.9276 44.6107 47.9608 -1218.43 ENERGY: 1460900 6451.3444 12204.3828 5058.2656 247.3993 -113997.3895 1488.7770 2.2394 0.0000 35137.9074 -53407.0737 307.8565 -88544.9811 -53216.7740 308.6179 -12360.5537 -5.0376 454704.3082 7.1076 9.0879 SMD 1461000 -15.6208 -6.31564 -9.77671 0 -0 189.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1461000 -11014 106.121 232.569 106.121 -11085.5 -33.1945 237.113 -40.6653 -13773.4 GPRESSURE: 1461000 1063.41 -52.7489 84.4459 -177.262 921.103 -81.6016 85.8931 -6.34503 -1482.21 PRESSAVG: 1461000 679.764 89.037 5.33966 89.037 742.258 -34.6503 6.4238 -45.1841 -1355.65 GPRESSAVG: 1461000 678.702 84.0412 -4.25965 88.5774 736.575 -34.4385 10.8197 -25.8513 -1357.49 TIMING: 1461000 CPU: 4625.98, 0.022864/step Wall: 4625.98, 0.022864/step, 36.8238 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1461000 6334.9376 12383.1294 5051.3392 232.3331 -113773.9982 1355.3812 1.8845 0.0000 34936.2499 -53478.7433 306.0897 -88414.9932 -53296.8804 308.2678 -11957.6250 167.4361 455911.2294 22.1243 19.2625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1461000 WRITING COORDINATES TO DCD FILE AT STEP 1461000 WRITING COORDINATES TO RESTART FILE AT STEP 1461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1461000 FINISHED WRITING RESTART VELOCITIES SMD 1461100 -15.7394 -6.45947 -9.92393 0 -0 240.027 PRESSURE: 1461100 -11774.2 409.035 -3.72219 409.035 -11453.8 -286.251 -6.06355 -292.497 -12630.7 GPRESSURE: 1461100 733.71 134.672 38.4437 189.457 771.973 -176.192 -79.3567 -121.802 -753.327 PRESSAVG: 1461100 656.467 90.6113 95.1178 90.6113 561.8 55.9663 97.4831 49.5587 -1268.31 GPRESSAVG: 1461100 658.627 98.3336 95.4931 82.2298 559.54 61.9881 100.751 40.0891 -1263.62 ENERGY: 1461100 6443.0370 12089.8734 5038.6341 250.7933 -113948.2533 1450.7453 1.5848 0.0000 35017.8557 -53655.7297 306.8047 -88673.5854 -53475.3799 307.4833 -11952.8936 250.7854 454204.8072 -16.6827 -15.1506 SMD 1461200 -16.9252 -6.86385 -9.57599 0 -0 118.807 PRESSURE: 1461200 -12308.9 337.64 240.902 337.64 -11743.7 228.21 240.242 223.1 -13558.6 GPRESSURE: 1461200 8.87588 146.073 109.195 47.1619 318.864 152.088 123.112 295.363 -1780.27 PRESSAVG: 1461200 540.212 39.492 152.381 39.492 697.345 48.2638 150.428 42.0527 -1157.03 GPRESSAVG: 1461200 547.853 40.9928 154 49.0085 702.423 47.2089 147.798 51.291 -1160.12 ENERGY: 1461200 6363.2131 12058.9076 5029.9324 253.3185 -113534.5965 1277.2909 1.9242 0.0000 34964.6411 -53585.3688 306.3384 -88550.0099 -53394.4046 307.2016 -12537.0647 -484.1760 455112.9105 26.8418 30.0509 SMD 1461300 -17.0708 -7.11432 -9.39062 0 -0 54.0606 PRESSURE: 1461300 -11420.7 55.4996 109.971 55.4996 -10896.5 146.801 106.563 144.567 -12968.5 GPRESSURE: 1461300 880.686 39.7852 69.4236 1.76083 1119.38 136.375 166.337 25.8536 -1066.51 PRESSAVG: 1461300 554.58 96.3214 54.0888 96.3214 661.434 -6.23253 52.7739 -6.30661 -1220.2 GPRESSAVG: 1461300 548.576 95.6253 58.1512 92.6776 668.078 -5.68343 53.1919 -19.3351 -1221.81 ENERGY: 1461300 6339.6539 12152.3689 5015.5256 227.8698 -113675.8855 1373.6114 2.1942 0.0000 35031.4617 -53533.1999 306.9239 -88564.6616 -53338.1724 306.9594 -11761.9176 311.1862 454383.5084 -1.3967 -1.7183 SMD 1461400 -16.2099 -7.15669 -9.73432 0 -0 173.113 PRESSURE: 1461400 -11988.3 185.051 330.241 185.051 -11364.1 -231.195 322.451 -239.66 -13289 GPRESSURE: 1461400 534.052 247.421 50.0994 202.269 814.491 -13.7578 4.6832 133.951 -1377.45 PRESSAVG: 1461400 494.035 105.13 136.182 105.13 647.793 59.8815 132.143 53.7377 -1144.02 GPRESSAVG: 1461400 491.153 101.266 124.121 102.615 649.938 56.2068 129.77 65.4677 -1138.53 ENERGY: 1461400 6371.4935 12226.1099 5026.9191 246.8624 -113777.5074 1412.8365 1.9468 0.0000 34943.3747 -53547.9646 306.1521 -88491.3393 -53362.4797 307.1909 -12213.7757 -9.6368 454970.4172 -0.7322 0.8546 SMD 1461500 -16.5703 -6.36326 -9.68578 0 -0 155.904 PRESSURE: 1461500 -11886 -43.0184 -125.929 -43.0184 -11802.2 21.136 -139.209 15.9371 -12950.4 GPRESSURE: 1461500 768.688 -198.466 -62.912 -114.067 683.023 275.147 58.9456 111.348 -1114.84 PRESSAVG: 1461500 556.819 28.074 68.2579 28.074 652.432 47.7229 55.387 42.601 -1135.65 GPRESSAVG: 1461500 563.153 29.8352 80.1922 27.5684 648.791 48.3479 64.1266 36.9985 -1145.27 ENERGY: 1461500 6499.0568 12159.5858 4987.4334 243.1259 -113648.3905 1344.5805 0.7019 0.0000 34927.5137 -53486.3926 306.0132 -88413.9063 -53303.9013 307.3514 -12212.8384 112.2908 454931.6804 24.5334 22.2238 SMD 1461600 -16.3347 -6.41322 -9.58095 0 -0 119.14 PRESSURE: 1461600 -11746.1 106.223 280.818 106.223 -12203.9 -59.716 266.889 -66.1864 -13242.3 GPRESSURE: 1461600 524.116 -14.5373 88.1717 -177.468 507.629 -153.841 254.984 174.996 -1351.73 PRESSAVG: 1461600 617.544 13.7386 50.0093 13.7386 574.332 116.098 36.5136 108.626 -1150.87 GPRESSAVG: 1461600 609.007 13.4616 53.6155 18.417 579.689 113.387 38.5209 107.95 -1149.25 ENERGY: 1461600 6373.1687 12209.2034 4992.4137 223.7482 -113486.3806 1272.9509 0.8083 0.0000 34975.9605 -53438.1269 306.4376 -88414.0874 -53249.4995 307.2912 -12397.4465 -106.6620 455198.4315 13.6688 13.1501 SMD 1461700 -16.5576 -6.87016 -9.79211 0 -0 192.146 PRESSURE: 1461700 -12231.1 331.327 206.238 331.327 -11779.2 312.101 194.549 302.684 -12802.9 GPRESSURE: 1461700 655.566 249.152 39.4386 43.785 820.841 245.088 29.6139 219.39 -865.776 PRESSAVG: 1461700 525.768 94.8525 135.772 94.8525 489.018 142.826 125.391 133.562 -1061.67 GPRESSAVG: 1461700 522.413 101.932 128.202 91.0148 490.967 141.165 116.944 134.599 -1058.66 ENERGY: 1461700 6397.8660 12141.7292 5113.3476 251.2187 -114158.7169 1510.4017 1.9303 0.0000 35402.5697 -53339.6536 310.1753 -88742.2233 -53153.4132 308.2302 -12271.0260 203.5437 454447.3767 -15.6282 -15.0936 SMD 1461800 -16.6469 -6.62232 -9.74185 0 -0 174.34 PRESSURE: 1461800 -11710.8 -40.8094 454.865 -40.8094 -11861.4 51.8166 444.585 47.8046 -12584.4 GPRESSURE: 1461800 840.03 50.3069 370.962 -95.09 535.005 -108.854 371.002 104.836 -511.313 PRESSAVG: 1461800 659.273 -44.1402 155.487 -44.1402 489.977 166.45 144.259 164.627 -1153.64 GPRESSAVG: 1461800 662.449 -57.4837 151.415 -32.5628 478.261 161.619 137.281 179.893 -1147.55 ENERGY: 1461800 6341.1310 12176.0493 5034.4761 250.0411 -113706.4029 1415.0368 1.5313 0.0000 35125.7127 -53362.4247 307.7496 -88488.1374 -53173.2430 308.2098 -12052.2019 287.9072 455007.1670 -1.4646 -2.2786 SMD 1461900 -17.012 -6.2252 -9.51785 0 -0 96.1767 PRESSURE: 1461900 -12356.2 -194.874 -133.451 -194.874 -11979.1 478.771 -144.461 472.086 -13028.1 GPRESSURE: 1461900 68.6321 -190.992 -58.7092 -55.4851 447.373 209.181 -143.862 167.876 -1048.73 PRESSAVG: 1461900 579.784 -62.297 38.4591 -62.297 498.03 117.847 32.0463 112.576 -1109.05 GPRESSAVG: 1461900 582.104 -71.446 43.4265 -65.6914 494.73 132.006 41.885 91.9075 -1106.6 ENERGY: 1461900 6437.4525 12208.8183 4992.8675 251.3561 -113630.1585 1284.5148 1.2240 0.0000 35128.2772 -53325.6480 307.7721 -88453.9253 -53144.5803 308.8343 -12454.4793 -177.5735 454899.7790 -10.4114 -9.9231 SMD 1462000 -17.3039 -5.98352 -9.29051 0 -0 16.8512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1462000 -12206.1 27.0052 36.518 27.0052 -11517.9 26.503 33.94 9.59659 -13471.9 GPRESSURE: 1462000 392.497 161.584 -142.673 72.4236 691 72.7499 -149.234 80.109 -1244.8 PRESSAVG: 1462000 616.629 -49.9009 87.4416 -49.9009 623.482 102.855 80.5762 85.3411 -1189.72 GPRESSAVG: 1462000 622.589 -34.9468 91.3206 -41.7147 625.654 98.4356 79.5761 89.632 -1192.56 TIMING: 1462000 CPU: 4648.96, 0.022979/step Wall: 4648.96, 0.022979/step, 37.0025 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1462000 6366.2664 12181.4164 5043.6600 251.3036 -113677.4627 1251.9906 2.3959 0.0000 35282.0076 -53298.4223 309.1190 -88580.4299 -53115.1383 308.8222 -12398.6385 -53.7684 454059.5643 16.7977 18.5607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1462000 WRITING COORDINATES TO DCD FILE AT STEP 1462000 WRITING COORDINATES TO RESTART FILE AT STEP 1462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1462000 FINISHED WRITING RESTART VELOCITIES SMD 1462100 -17.0765 -6.21191 -9.6104 0 -0 127.634 PRESSURE: 1462100 -12185.5 191.868 -57.4784 191.868 -11821.6 -20.073 -58.4588 -33.4318 -13847.6 GPRESSURE: 1462100 231.376 189.741 123.622 222.778 506.05 -126.786 22.1688 -22.6994 -1701.23 PRESSAVG: 1462100 564.412 57.1135 152.035 57.1135 600.069 66.2075 149.991 50.0771 -1141.35 GPRESSAVG: 1462100 554.304 62.067 154.4 48.2399 605.535 66.6175 140.058 59.0013 -1150.91 ENERGY: 1462100 6338.6640 12262.2343 5009.1477 264.7621 -113315.0265 1010.0647 2.3922 0.0000 35129.8710 -53297.8904 307.7861 -88427.7614 -53111.1932 309.0121 -12618.2279 -321.2681 454497.5136 7.7107 2.9781 SMD 1462200 -16.8035 -6.73539 -9.72174 0 -0 165.965 PRESSURE: 1462200 -12200.1 -3.21287 33.986 -3.21287 -11827.8 37.1784 32.3018 25.69 -13979.6 GPRESSURE: 1462200 34.3238 98.0727 -94.822 71.8316 281.367 -286.591 49.1744 20.1914 -1621.27 PRESSAVG: 1462200 561.213 51.9254 202.742 51.9254 640.806 144.442 200.176 134.87 -1147.11 GPRESSAVG: 1462200 565.119 50.1387 199.223 49.3171 626.008 150.391 203.764 131.289 -1142.9 ENERGY: 1462200 6422.8994 12219.2374 5058.9654 241.3434 -113189.3890 900.2980 1.8606 0.0000 34994.1896 -53350.5953 306.5973 -88344.7849 -53164.3972 307.6839 -12669.1880 -435.1939 455229.4173 18.3043 16.0753 SMD 1462300 -16.4563 -6.48559 -9.25753 0 -0 4.35214 PRESSURE: 1462300 -11520.1 -62.4466 185.971 -62.4466 -11508.9 -117.826 181.896 -131.871 -13799.9 GPRESSURE: 1462300 775.34 22.3808 76.5229 -54.0462 905.659 99.4849 261.831 -63.3393 -1585.36 PRESSAVG: 1462300 615.624 6.04869 142.671 6.04869 585.04 18.3137 138.784 6.30461 -1108.02 GPRESSAVG: 1462300 610.07 -7.97077 141.787 10.1567 602.268 24.5138 141.545 0.925439 -1111.43 ENERGY: 1462300 6301.5573 12176.9258 5031.7646 232.5828 -113690.8967 1424.8863 1.9482 0.0000 35220.7377 -53300.4939 308.5822 -88521.2316 -53114.7886 308.4076 -12276.3109 31.8785 455447.3912 30.8798 33.6374 SMD 1462400 -16.6544 -6.72571 -9.15199 0 0 -32.6586 PRESSURE: 1462400 -11787.8 -184.562 211.898 -184.562 -11616.2 -126.08 211.714 -138.869 -13028.1 GPRESSURE: 1462400 527.745 71.7046 210.209 -162.441 675.135 153.276 141.649 106.076 -1074.17 PRESSAVG: 1462400 422.315 -32.6806 75.9357 -32.6806 505.867 7.3576 74.102 -7.49174 -1084.75 GPRESSAVG: 1462400 420.584 -32.2245 72.0032 -38.4464 503.659 5.81188 76.6572 -7.02043 -1087.43 ENERGY: 1462400 6401.1995 12375.0114 5001.5124 258.7351 -113532.6522 1051.4314 2.2858 0.0000 35159.4872 -53282.9894 308.0456 -88442.4766 -53101.2296 308.4730 -12144.0798 42.9027 456358.1266 -52.1890 -54.3970 SMD 1462500 -16.939 -6.88835 -9.69543 0 -0 155.781 PRESSURE: 1462500 -12141.8 -225.923 -29.8159 -225.923 -11503.1 -311.914 -36.4903 -320.415 -13627.5 GPRESSURE: 1462500 24.1243 -114.045 80.4283 -5.25395 561.177 -45.3703 252.807 -82.1329 -1672.62 PRESSAVG: 1462500 563.358 -50.0226 119.355 -50.0226 576.795 62.0252 113.092 49.7261 -1113.71 GPRESSAVG: 1462500 573.922 -52.2057 131.568 -43.172 567.816 47.9121 110.794 54.5662 -1111.87 ENERGY: 1462500 6402.3301 12200.6345 5032.1715 252.1496 -113637.6150 1202.5052 1.7818 0.0000 35328.6615 -53217.3807 309.5278 -88546.0422 -53031.9696 308.6707 -12424.1683 -362.4401 455188.8043 8.8132 9.9559 SMD 1462600 -16.9425 -6.42934 -9.43615 0 -0 65.3631 PRESSURE: 1462600 -11104.6 -339.461 -125.96 -339.461 -12032.9 -67.0219 -132.221 -79.3631 -12991.1 GPRESSURE: 1462600 970.77 -209.36 43.703 -210.305 312.657 74.9315 98.5005 16.2393 -967.28 PRESSAVG: 1462600 519.794 -107.204 82.9329 -107.204 536.044 58.5879 77.5014 47.3473 -1080.2 GPRESSAVG: 1462600 520.282 -97.7861 73.0771 -110.036 537.564 52.0693 90.6695 50.741 -1076.5 ENERGY: 1462600 6410.4966 12382.9888 5044.6748 246.7422 -113786.6852 1302.2714 1.0136 0.0000 35147.9506 -53250.5472 307.9445 -88398.4978 -53063.0962 309.4074 -12042.9019 105.3824 454132.9000 -8.1221 -6.2191 SMD 1462700 -16.8919 -6.53073 -9.49503 0 -0 85.47 PRESSURE: 1462700 -11231.2 52.8753 -173.866 52.8753 -11417.2 271.823 -182.662 258.73 -12816.3 GPRESSURE: 1462700 1366.3 40.0734 -39.9202 23.1441 998.056 203.001 -219.613 141.604 -503.019 PRESSAVG: 1462700 611.518 -11.6236 161.171 -11.6236 544.206 23.1805 156.096 10.1522 -1263.15 GPRESSAVG: 1462700 615.548 -18.753 158.622 -15.4379 555.839 31.0115 144.888 -0.808054 -1261.96 ENERGY: 1462700 6368.8497 12250.4125 5038.8888 243.4573 -113707.2711 1452.0246 1.0569 0.0000 35110.9216 -53241.6598 307.6201 -88352.5813 -53054.7133 308.4485 -11821.5690 620.4457 453830.9040 -35.8102 -30.1911 SMD 1462800 -16.6953 -6.71061 -9.63542 0 -0 133.894 PRESSURE: 1462800 -12362.5 -286.127 195.391 -286.127 -12028.9 -327.263 193.225 -339.326 -13783.1 GPRESSURE: 1462800 276.62 -43.3806 128.888 -172.7 140.163 -155.098 72.3254 -147.078 -1641.45 PRESSAVG: 1462800 576.961 -6.19846 197.198 -6.19846 600.77 -84.397 195.031 -100.106 -1236.4 GPRESSAVG: 1462800 568.531 -0.215335 196.611 -6.8853 590.321 -85.283 193.265 -95.4568 -1237.4 ENERGY: 1462800 6547.1711 12179.8637 5014.3509 251.2294 -113685.6728 1295.1821 0.4714 0.0000 35116.0051 -53281.3991 307.6646 -88397.4041 -53100.1850 308.4645 -12724.8452 -408.2241 455763.6548 -19.5568 -26.1824 SMD 1462900 -16.2728 -6.7625 -9.25206 0 -0 0.369356 PRESSURE: 1462900 -11545.3 104.829 154.522 104.829 -11031.5 111.535 158.735 87.6748 -13011.8 GPRESSURE: 1462900 1148.41 118.549 384.262 71.7885 1022.69 -38.3811 232.991 -114.626 -830.552 PRESSAVG: 1462900 491.539 -62.3877 178.029 -62.3877 666.344 25.5918 179.755 6.87071 -1134.17 GPRESSAVG: 1462900 493.828 -60.45 180.3 -67.048 666.973 31.1391 189.565 14.7996 -1142.27 ENERGY: 1462900 6465.4610 12266.0597 5021.1682 249.3279 -113564.9369 1348.9537 1.8960 0.0000 35002.8997 -53209.1707 306.6736 -88212.0704 -53022.7241 308.3424 -11862.8741 446.8490 454895.3788 7.9035 6.1766 SMD 1463000 -16.5765 -6.88776 -9.47866 0 -0 78.7394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1463000 -12114.3 -224.304 315.025 -224.304 -12047.9 4.45747 309.989 -20.1594 -14048.8 GPRESSURE: 1463000 137.316 -26.1692 226.057 -67.1672 119.891 25.8532 181.9 36.1648 -1727.02 PRESSAVG: 1463000 564.597 -108.739 153.101 -108.739 579.365 98.0469 150.696 71.9031 -1155.22 GPRESSAVG: 1463000 565.687 -108.247 159.494 -108.04 583.058 100.505 137.989 58.9664 -1153.46 TIMING: 1463000 CPU: 4671.88, 0.0229177/step Wall: 4671.88, 0.0229177/step, 36.8975 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1463000 6435.1169 12326.7900 5038.2275 269.3766 -113554.8094 1109.9243 1.8637 0.0000 35161.3207 -53212.1898 308.0616 -88373.5105 -53023.9898 309.1692 -12737.0185 -489.9377 455682.5088 -3.7516 -1.5719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1463000 WRITING COORDINATES TO DCD FILE AT STEP 1463000 WRITING COORDINATES TO RESTART FILE AT STEP 1463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1463000 FINISHED WRITING RESTART VELOCITIES SMD 1463100 -16.5143 -6.55205 -9.20256 0 0 -17.5216 PRESSURE: 1463100 -11395.2 -70.2358 -90.9869 -70.2358 -11645.2 -95.7025 -97.5253 -121.744 -12317.6 GPRESSURE: 1463100 800.393 89.2851 -205.253 43.8523 898.807 -125.16 -181.546 12.8135 -649.373 PRESSAVG: 1463100 432.64 -48.6572 49.4716 -48.6572 662.78 4.26201 44.4164 -20.9196 -1148.37 GPRESSAVG: 1463100 429.618 -54.2408 42.1563 -38.5032 665.807 -4.53318 54.3286 -23.0864 -1149.76 ENERGY: 1463100 6444.5927 12204.9670 5080.3998 271.4282 -113448.6563 1164.9511 2.8348 0.0000 35145.8382 -53133.6445 307.9260 -88279.4827 -52954.8328 309.2384 -11785.9832 349.9425 454530.2506 -17.6489 -18.1127 SMD 1463200 -16.5152 -6.18963 -9.33432 0 -0 27.9041 PRESSURE: 1463200 -11781.5 169.953 421.309 169.953 -11413.6 16.0745 416.534 -1.10679 -12947.9 GPRESSURE: 1463200 386.379 69.5734 164.733 316.815 810.483 -37.7219 236.683 85.4955 -1112.73 PRESSAVG: 1463200 507.801 -51.2353 -18.8637 -51.2353 603.838 69.3865 -27.2088 48.2827 -1061.03 GPRESSAVG: 1463200 507.922 -51.8115 -13.7019 -45.7979 599.653 70.6343 -28.0071 50.0566 -1055.05 ENERGY: 1463200 6415.2909 12400.3850 5049.3725 247.0588 -113547.1348 1217.3511 2.2717 0.0000 35125.0493 -53090.3555 307.7438 -88215.4048 -52907.7836 309.0471 -12047.6753 28.0425 455631.7746 16.8687 17.5087 LDB: ============= START OF LOAD BALANCING ============== 4684.1 LDB: ============== END OF LOAD BALANCING =============== 4684.1 SMD 1463300 -16.6026 -6.36716 -9.7429 0 -0 169.494 PRESSURE: 1463300 -11332.7 -372.859 446.028 -372.859 -11289.2 532.782 445.398 514.728 -12537.6 GPRESSURE: 1463300 738.03 -281.619 284.414 -30.564 778.123 289.931 200.553 306.463 -874.835 PRESSAVG: 1463300 491.308 -44.7952 39.3852 -44.7952 599.373 117.753 39.7396 98.8377 -1119.85 GPRESSAVG: 1463300 497.425 -33.8583 28.6915 -44.1303 600.771 116.445 34.1121 105.723 -1117.55 ENERGY: 1463300 6367.0992 12264.7477 5000.5465 259.4630 -113696.1061 1383.3189 1.7553 0.0000 35218.7943 -53200.3811 308.5652 -88419.1754 -53019.4831 309.2840 -11719.8298 213.7726 455341.1606 -9.7248 -6.4520 LDB: ============= START OF LOAD BALANCING ============== 4686.42 LDB: TIME 4686.42 LOAD: AVG 1.50647 MAX 1.5471 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22607 LDB: TIME 4686.42 LOAD: AVG 1.50647 MAX 1.5471 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22607 LDB: ============== END OF LOAD BALANCING =============== 4686.42 SMD 1463400 -16.4603 -6.07219 -9.89498 0 -0 221.978 PRESSURE: 1463400 -11378.6 -234.522 -62.323 -234.522 -12130.8 257.045 -67.2543 236.172 -13011.2 GPRESSURE: 1463400 664.529 -305.694 174.523 -225.838 234.528 153.888 -75.463 295.839 -997.257 PRESSAVG: 1463400 505.098 -34.496 180.864 -34.496 597.016 83.0524 178.394 64.248 -1102.5 GPRESSAVG: 1463400 512.554 -48.9124 189.325 -42.166 602.559 91.8124 193.359 64.6731 -1109.35 ENERGY: 1463400 6256.3876 12219.4118 5089.4222 242.1030 -113799.7132 1402.7025 2.6962 0.0000 35429.6675 -53157.3224 310.4127 -88586.9899 -52962.8188 308.9594 -12173.5050 -32.7334 456117.8536 -0.1282 1.9223 SMD 1463500 -16.1599 -6.46606 -9.81632 0 -0 194.303 PRESSURE: 1463500 -11747.1 52.278 -179.168 52.278 -12319.5 305.087 -183.389 284.313 -13853.2 GPRESSURE: 1463500 311.009 18.9127 -0.541188 104.485 415.118 369.016 -247.447 390.989 -1572.64 PRESSAVG: 1463500 718.313 -15.2408 49.9214 -15.2408 558.483 57.8628 46.5781 37.1374 -1305.05 GPRESSAVG: 1463500 709.787 -1.71533 61.7008 -10.8612 563.692 46.4206 33.475 36.8621 -1300.88 ENERGY: 1463500 6423.9459 12286.8756 5074.3267 258.7633 -113901.6015 1374.3300 2.2044 0.0000 35182.7415 -53298.4140 308.2493 -88481.1555 -53113.5245 309.3844 -12639.9515 -282.1718 455547.6329 -9.4167 -9.1334 SMD 1463600 -16.3619 -7.11663 -9.66562 0 -0 141.605 PRESSURE: 1463600 -12377.2 -166.316 108.769 -166.316 -11700.1 290.293 112.736 267.902 -13647.4 GPRESSURE: 1463600 263.1 -88.371 125.68 -187.772 620.084 85.9418 195.369 172.102 -1680.8 PRESSAVG: 1463600 549.487 -64.2025 60.1197 -64.2025 696.673 153.448 59.7056 130.91 -1283.92 GPRESSAVG: 1463600 556.385 -56.4573 54.7426 -65.9954 686.321 158.343 59.3023 128.406 -1284.62 ENERGY: 1463600 6435.4232 12123.0031 5115.6860 265.1203 -113671.3621 1290.4519 1.5603 0.0000 35164.3870 -53275.7303 308.0885 -88440.1173 -53084.6642 309.1103 -12574.9322 -265.8723 455801.3912 -12.5871 -13.9716 SMD 1463700 -16.8508 -7.01104 -9.40327 0 -0 50.1186 PRESSURE: 1463700 -11666.9 133.316 -139.034 133.316 -11444.1 34.0506 -139.984 16.9488 -12981.6 GPRESSURE: 1463700 875.802 197.469 -11.9743 107.676 823.553 54.7829 -87.4448 21.9921 -717.801 PRESSAVG: 1463700 632.846 -21.3643 56.9047 -21.3643 590.211 -25.0389 60.1308 -44.3456 -1236.79 GPRESSAVG: 1463700 624.589 -34.1256 47.1698 -32.1392 589.761 -20.1995 67.8278 -37.906 -1237.97 ENERGY: 1463700 6403.4208 12206.3139 5085.7213 237.9655 -113888.9217 1487.1357 2.3882 0.0000 35189.4260 -53276.5503 308.3079 -88465.9763 -53085.3509 307.9870 -12030.8256 327.1847 454225.6895 -4.5793 -7.8739 SMD 1463800 -16.7496 -6.89707 -9.50299 0 -0 84.4139 PRESSURE: 1463800 -11944.3 -151.588 131.65 -151.588 -12251.8 -126.137 136.266 -137.933 -13626.1 GPRESSURE: 1463800 272.224 -27.6886 29.6928 -123.612 0.536694 -95.3558 195.807 -47.9401 -1494.31 PRESSAVG: 1463800 574.959 -89.7044 48.5106 -89.7044 678.729 109.221 48.7551 94.5559 -1269.6 GPRESSAVG: 1463800 571.907 -91.697 52.0013 -86.7486 684.195 110.84 45.1961 94.6098 -1261.05 ENERGY: 1463800 6471.0709 12144.8056 5086.0901 251.3307 -113426.1375 1041.0655 1.5051 0.0000 35181.4691 -53248.8005 308.2382 -88430.2696 -53062.4702 308.1253 -12607.3760 -407.1815 455488.7062 -5.3053 -1.6496 SMD 1463900 -16.5341 -6.69287 -9.52349 0 -0 91.1878 PRESSURE: 1463900 -11592.1 -122.027 -59.4659 -122.027 -11424.3 159.55 -54.9358 150.148 -13949.4 GPRESSURE: 1463900 707.475 -28.9134 39.4176 -71.8892 818.309 105.908 -105.622 125.941 -1773.14 PRESSAVG: 1463900 704.748 -24.9128 56.1143 -24.9128 742.908 55.9844 60.6166 41.9389 -1374.65 GPRESSAVG: 1463900 708.828 -22.9581 52.0962 -27.5066 743.869 56.9426 58.4999 38.9901 -1381.58 ENERGY: 1463900 6475.1844 12353.6459 5022.5390 247.1873 -113642.0831 1130.6271 2.3168 0.0000 35127.7479 -53282.8347 307.7675 -88410.5826 -53099.1909 308.9249 -12321.9547 -82.4519 455327.8566 24.3342 23.7061 SMD 1464000 -16.9005 -6.36312 -9.81495 0 -0 192.092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1464000 -11824.4 -126.13 -180.002 -126.13 -11937.9 386.609 -185.243 370.571 -14433.7 GPRESSURE: 1464000 433.205 92.3272 -296.751 96.1814 500.161 148.146 -232.554 393.275 -1746.08 PRESSAVG: 1464000 615.303 -163.302 57.1844 -163.302 737.123 144.952 56.4289 132.231 -1301.17 GPRESSAVG: 1464000 618.516 -164.298 62.1547 -153.478 735.119 128.543 58.4688 122.759 -1294.64 TIMING: 1464000 CPU: 4694.88, 0.0229974/step Wall: 4694.88, 0.0229974/step, 37.0195 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1464000 6392.3165 12280.9345 5031.1964 251.5444 -113709.9418 1244.3098 1.4357 0.0000 35208.7702 -53299.4343 308.4773 -88508.2045 -53112.5946 308.5212 -12731.9991 -270.9029 456253.4290 17.0859 19.6637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1464000 WRITING COORDINATES TO DCD FILE AT STEP 1464000 WRITING COORDINATES TO RESTART FILE AT STEP 1464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1464000 FINISHED WRITING RESTART VELOCITIES SMD 1464100 -17.309 -6.39992 -9.48904 0 -0 78.5248 PRESSURE: 1464100 -11073.5 -199.843 194.051 -199.843 -11561.7 -282.848 190.186 -303.112 -13561.4 GPRESSURE: 1464100 1042.84 -102.822 235.644 -117.346 1067.12 -380.128 198.215 5.68864 -1034.33 PRESSAVG: 1464100 746.27 -173.104 -7.33487 -173.104 627.722 196.006 -10.437 176.985 -1413.98 GPRESSAVG: 1464100 741.008 -171.012 -4.24255 -178.097 629.176 207.56 -18.3194 182.75 -1419.59 ENERGY: 1464100 6364.0434 12209.5241 5019.4048 262.9382 -113849.7801 1574.9493 1.7846 0.0000 35035.2557 -53381.8800 306.9571 -88417.1357 -53195.5030 307.2787 -12065.5556 358.5408 456085.4921 -13.3289 -16.4678 SMD 1464200 -17.1522 -6.74235 -9.05837 0 0 -71.4344 PRESSURE: 1464200 -11469.6 -433.402 -70.6064 -433.402 -11358.1 -104.745 -66.7317 -115.444 -13468.6 GPRESSURE: 1464200 708.064 -280.474 -1.35701 -38.8888 893.911 61.3223 -36.1696 190.483 -1267.42 PRESSAVG: 1464200 610.976 -143.176 -69.372 -143.176 679.806 164.434 -67.2824 148.991 -1239.69 GPRESSAVG: 1464200 611.898 -148.197 -65.8695 -137.053 676.336 165.221 -67.5455 154.662 -1238.62 ENERGY: 1464200 6320.2976 12215.9002 5045.0576 237.4417 -113592.3832 1299.2463 1.8270 0.0000 35133.9294 -53338.6834 307.8216 -88472.6128 -53152.8005 307.9818 -12098.7645 111.5170 455435.6643 17.0304 16.5393 SMD 1464300 -16.8194 -6.82279 -9.51619 0 -0 87.2634 PRESSURE: 1464300 -11626.5 -247.073 67.0614 -247.073 -11055 154.451 66.3063 137.817 -13827.3 GPRESSURE: 1464300 537.282 -170.35 15.0873 -37.1655 920.144 159.317 44.4627 236.225 -1466.6 PRESSAVG: 1464300 497.015 -66.9928 28.9598 -66.9928 684.803 103.681 31.7378 87.9491 -1173.51 GPRESSAVG: 1464300 494.176 -55.2361 29.9798 -71.7406 685.058 110.975 46.9642 69.0653 -1176.22 ENERGY: 1464300 6416.8292 12325.6839 5058.0356 242.2735 -113668.2065 1460.1631 1.8701 0.0000 34794.0471 -53369.3040 304.8438 -88163.3511 -53189.5661 307.7435 -12169.6125 -3.0589 455179.6316 2.7706 1.0051 SMD 1464400 -16.4125 -7.26501 -9.61088 0 -0 119.808 PRESSURE: 1464400 -11553.6 -100.74 -0.0634669 -100.74 -11292.5 49.942 -3.34855 32.0814 -13117.7 GPRESSURE: 1464400 834.316 -242.024 121.737 -4.79991 983.501 54.2283 40.5705 3.09297 -992.854 PRESSAVG: 1464400 563.169 -188.573 4.63167 -188.573 717.1 32.8955 3.20193 18.3517 -1314.59 GPRESSAVG: 1464400 566.79 -186.986 0.517341 -188.467 718.893 26.2761 2.29858 22.9765 -1316.19 ENERGY: 1464400 6275.0885 12167.8413 5043.8224 222.2527 -113762.4933 1387.6455 2.3641 0.0000 35323.7648 -53339.7140 309.4849 -88663.4788 -53154.5644 308.0795 -11987.9079 274.9875 454254.2257 -11.4405 -10.1685 SMD 1464500 -16.6475 -6.95759 -9.55367 0 -0 99.5867 PRESSURE: 1464500 -11262.7 2.94547 263.602 2.94547 -11172.8 376.704 261.213 349.528 -13921.2 GPRESSURE: 1464500 750.907 -254.799 314.364 -43.0608 822.65 261.534 220.848 167.449 -1884.69 PRESSAVG: 1464500 492.682 -113.406 29.3655 -113.406 777.703 79.6375 28.7958 55.3196 -1277.05 GPRESSAVG: 1464500 501.815 -118.494 36.4949 -111.073 767.07 76.9117 19.9353 52.9072 -1276.53 ENERGY: 1464500 6402.3000 12365.9700 4975.8167 259.9552 -113854.6056 1362.5895 2.3188 0.0000 35116.2355 -53369.4200 307.6666 -88485.6555 -53186.8402 308.5353 -12118.9215 -103.7105 454705.2640 -2.2224 -2.5493 SMD 1464600 -16.7847 -7.5152 -9.53105 0 -0 91.3831 PRESSURE: 1464600 -11665.4 -437.88 26.929 -437.88 -11625.4 84.5784 28.7746 68.7009 -13402.6 GPRESSURE: 1464600 574.7 -370.263 121.779 -428.674 660.263 177.782 -168.589 40.1818 -1262.94 PRESSAVG: 1464600 575.329 -130.47 -6.57276 -130.47 813.382 90.2728 -6.56701 69.5591 -1424.77 GPRESSAVG: 1464600 568.439 -135.648 -29.4286 -124.395 826.487 88.1444 -3.44149 82.4352 -1418.52 ENERGY: 1464600 6392.0837 12232.7662 5001.2747 250.3502 -113739.9572 1360.6706 1.0900 0.0000 35137.6686 -53364.0533 307.8544 -88501.7219 -53182.4474 308.3202 -12231.1376 -9.3246 454778.9124 -12.0180 -7.8646 SMD 1464700 -16.8925 -7.25121 -9.50257 0 -0 81.1412 PRESSURE: 1464700 -11785.8 -111.783 -246.209 -111.783 -11325.7 236.196 -243.807 221.371 -13345.6 GPRESSURE: 1464700 465.886 -75.5419 -68.3031 -42.6644 893.492 275.182 -87.9838 118.996 -1101.19 PRESSAVG: 1464700 572.767 -146.819 -23.0825 -146.819 734.586 139.289 -20.298 122.806 -1314.04 GPRESSAVG: 1464700 572.118 -140.656 -3.95143 -138.932 729.254 139.693 -26.712 123.24 -1315.22 ENERGY: 1464700 6282.4091 12298.5641 5012.6585 236.7665 -113696.8962 1301.9621 1.7328 0.0000 35205.0113 -53357.7919 308.4444 -88562.8032 -53173.7677 308.2948 -12152.3788 86.0619 454766.7757 -2.2276 -4.6167 SMD 1464800 -17.0043 -7.59978 -9.21926 0 0 -17.6267 PRESSURE: 1464800 -11543.8 -288.615 -250.254 -288.615 -11539.1 34.1725 -246.008 19.4487 -13563.4 GPRESSURE: 1464800 525.435 -104.082 -165.851 -310.527 772.689 40.3326 -155.263 -130.813 -1374.12 PRESSAVG: 1464800 594.463 -98.6189 -2.43264 -98.6189 726.814 141.843 0.378396 126.634 -1328 GPRESSAVG: 1464800 596.41 -97.6576 -5.4654 -112.522 731.373 148.517 6.9 123.948 -1329.72 ENERGY: 1464800 6320.6718 12335.7923 5001.7880 262.6041 -113772.5704 1370.5682 1.6201 0.0000 35065.7070 -53413.8189 307.2239 -88479.5259 -53224.1504 307.8586 -12215.4228 -25.3311 455647.2487 -2.2400 -0.6460 SMD 1464900 -16.8162 -7.56766 -9.1998 0 0 -24.7333 PRESSURE: 1464900 -11700.9 -206.46 -176.87 -206.46 -11486.7 16.7619 -174.375 6.18716 -13176.8 GPRESSURE: 1464900 699.784 -321.435 -99.3683 -127.526 813.206 69.7251 -115.578 -67.6303 -1021.08 PRESSAVG: 1464900 636.963 -189.176 -24.7708 -189.176 588.055 66.0642 -19.5267 54.6098 -1245.47 GPRESSAVG: 1464900 632.917 -197.767 -26.3228 -185.996 590.147 62.5798 -24.7905 57.4757 -1242.24 ENERGY: 1464900 6341.5543 12237.5372 4994.4951 233.4038 -113906.6724 1421.4868 1.3654 0.0000 35226.5428 -53450.2871 308.6331 -88676.8299 -53265.6679 308.1792 -12121.4700 163.9696 455355.8161 -6.8174 -6.3914 SMD 1465000 -16.4317 -7.45753 -9.06821 0 0 -70.794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1465000 -11216.7 -283.3 -360.827 -283.3 -11888.1 -80.1408 -364.144 -87.3957 -13228.4 GPRESSURE: 1465000 1049.47 -361.504 -106.308 -357.535 415.469 20.6501 -299.46 -112.174 -1164.95 PRESSAVG: 1465000 790.099 -125.533 54.8138 -125.533 549.998 108.367 53.5115 100.337 -1299.08 GPRESSAVG: 1465000 792.922 -121.021 57.43 -132.248 545.632 113.681 60.5677 94.6508 -1295.45 TIMING: 1465000 CPU: 4717.69, 0.0228191/step Wall: 4717.69, 0.0228191/step, 36.7261 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1465000 6310.0624 12255.0596 4951.9670 236.4662 -113795.9306 1527.0303 2.0292 0.0000 35160.3565 -53352.9595 308.0532 -88513.3159 -53163.2727 308.3684 -12111.0768 99.9982 455114.8875 13.6720 14.3695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1465000 WRITING COORDINATES TO DCD FILE AT STEP 1465000 WRITING COORDINATES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART VELOCITIES SMD 1465100 -16.5197 -7.47131 -8.8932 0 0 -131.941 PRESSURE: 1465100 -11848.8 -197.403 -145.107 -197.403 -11649.8 -307.819 -142.279 -331.285 -13243.1 GPRESSURE: 1465100 714.123 65.5069 124.51 -123.099 721.22 -227.302 -57.133 -222.652 -1042.89 PRESSAVG: 1465100 704.228 -92.8348 -27.634 -92.8348 525.223 91.6081 -25.8918 74.8472 -1294.99 GPRESSAVG: 1465100 713.199 -91.284 -25.6013 -90.8333 520.712 87.6288 -21.8339 80.8687 -1302.02 ENERGY: 1465100 6360.7391 12314.6372 4979.0971 271.0664 -113780.7501 1393.2042 2.5869 0.0000 35190.0171 -53269.4021 308.3130 -88459.4192 -53092.4541 308.0176 -12247.2460 130.8172 455465.7958 -21.8466 -22.7046 SMD 1465200 -16.4853 -7.42721 -9.27593 0 -0 0.669918 PRESSURE: 1465200 -12266 31.961 67.0961 31.961 -12295.8 -60.3702 68.704 -86.0488 -13880.8 GPRESSURE: 1465200 73.1331 -167.15 174.63 -158.814 102.932 -101.505 -33.2812 -56.9079 -1623.53 PRESSAVG: 1465200 634.979 -175.543 -29.2483 -175.543 566.613 -66.103 -27.0379 -89.7085 -1143.56 GPRESSAVG: 1465200 624.355 -169.467 -35.5004 -181.667 572.078 -63.7917 -34.2183 -92.585 -1143.57 ENERGY: 1465200 6436.2890 12265.1661 4980.3910 228.4080 -113480.2387 1198.5265 2.4916 0.0000 35172.5860 -53196.3805 308.1603 -88368.9665 -53013.1776 308.7539 -12814.2100 -482.4886 455813.3145 19.3454 17.6221 SMD 1465300 -16.7525 -7.06185 -9.25936 0 0 -5.43208 PRESSURE: 1465300 -11771.3 -242.087 -7.14602 -242.087 -11763.3 64.2886 -3.88402 41.3304 -13537.3 GPRESSURE: 1465300 597.81 -126.294 131.421 -153.751 466.773 84.42 172.438 -82.7463 -1345.45 PRESSAVG: 1465300 522.359 -89.5126 -11.0623 -89.5126 697.963 73.8751 -3.47461 48.5607 -1241.88 GPRESSAVG: 1465300 520.182 -99.5391 -5.17251 -76.989 697.322 66.9742 -12.3925 48.2345 -1239.37 ENERGY: 1465300 6363.6818 12280.0913 5005.1151 234.0260 -113714.1767 1242.2874 1.9189 0.0000 35429.5496 -53157.5067 310.4117 -88587.0562 -52966.7850 309.0183 -12357.3120 -93.6222 455389.5562 -7.1846 -7.2900 SMD 1465400 -16.8286 -7.1761 -9.16245 0 0 -39.4456 PRESSURE: 1465400 -11767.8 -385.142 -91.2491 -385.142 -12006.6 -71.1908 -84.3416 -81.611 -13986.4 GPRESSURE: 1465400 583.649 -148.347 119.331 124.468 214.325 -17.5896 -84.6497 -180.424 -1681.97 PRESSAVG: 1465400 559.625 -81.3835 64.3957 -81.3835 661.589 60.9227 69.4617 44.296 -1275.61 GPRESSAVG: 1465400 565.372 -87.0754 49.7874 -86.9778 656.49 67.6785 71.1286 35.3679 -1279.16 ENERGY: 1465400 6366.7760 12258.3303 5036.7380 236.0186 -113330.3519 1107.5827 0.6869 0.0000 35256.0849 -53068.1345 308.8919 -88324.2194 -52885.0779 309.9219 -12586.9634 -294.6650 456327.1404 -18.1312 -19.1001 SMD 1465500 -16.8739 -7.01608 -9.27863 0 -0 0.567673 PRESSURE: 1465500 -11739.2 -389.718 34.8104 -389.718 -11736.5 283.223 41.7022 271.007 -13213.3 GPRESSURE: 1465500 680.425 -304.457 -51.6338 -164.688 379.924 229.625 292.692 221.001 -976.707 PRESSAVG: 1465500 561.672 -111.953 91.4901 -111.953 605.575 119.597 99.4035 110.385 -1195.16 GPRESSAVG: 1465500 559.89 -99.2478 96.4207 -114.152 607.056 120.413 102.135 121.079 -1200.87 ENERGY: 1465500 6362.2454 12344.2956 4961.9847 254.4833 -113586.3462 1366.2554 2.5213 0.0000 35321.5806 -52972.9799 309.4657 -88294.5604 -52786.7777 309.4632 -12229.6287 27.8809 455442.5159 -9.3044 -11.3081 SMD 1465600 -16.8441 -6.89985 -9.48158 0 -0 70.724 PRESSURE: 1465600 -12013.7 -298.935 257.81 -298.935 -11853.2 461.719 253.233 444.515 -13279.4 GPRESSURE: 1465600 416.339 -200.638 68.2316 -189.387 394.415 387.004 321.998 255.779 -1060.54 PRESSAVG: 1465600 670.338 -145.352 30.6357 -145.352 562 227.365 31.119 215.918 -1219.52 GPRESSAVG: 1465600 667.762 -153.6 29.1703 -144.144 564.75 228.326 32.4926 211.98 -1215.8 ENERGY: 1465600 6359.6902 12281.1664 5014.1990 259.8815 -113628.3481 1368.1926 2.6458 0.0000 35319.6035 -53022.9691 309.4484 -88342.5727 -52837.0012 309.1650 -12382.1113 -83.2622 455969.0885 4.2736 5.5723 SMD 1465700 -16.8398 -6.94885 -9.70007 0 -0 146.277 PRESSURE: 1465700 -12019.7 -225.193 0.371177 -225.193 -11160.3 262.618 -9.4302 233.852 -13247.8 GPRESSURE: 1465700 282.902 -214.697 228.108 -315.361 963.401 262.039 -12.1676 141.571 -1024.1 PRESSAVG: 1465700 607.916 -179.315 26.069 -179.315 632.227 128.016 19.2863 106.865 -1218.08 GPRESSAVG: 1465700 603.773 -178.287 36.1832 -179.201 634.982 128.672 20.3128 106.858 -1210.55 ENERGY: 1465700 6443.3993 12374.0918 5027.0422 251.2298 -113594.0459 1326.0375 3.6240 0.0000 35100.2084 -53068.4128 307.5262 -88168.6212 -52878.0503 308.7064 -12142.6156 74.0677 455527.9897 7.3542 9.4024 SMD 1465800 -16.57 -7.18232 -9.80305 0 -0 181.706 PRESSURE: 1465800 -11545 -142.036 34.2154 -142.036 -11063.7 122.615 39.5282 96.7082 -13264.3 GPRESSURE: 1465800 908.762 -204.184 6.71818 -147.991 1105.18 218.519 121.108 139.833 -1177.93 PRESSAVG: 1465800 453.302 -176.013 -31.9096 -176.013 705.098 144.269 -34.5004 114.42 -1162.87 GPRESSAVG: 1465800 465.103 -178.633 -36.6981 -181.861 699.654 134.762 -28.7892 110.732 -1173.72 ENERGY: 1465800 6302.0327 12268.0465 4966.3613 236.0704 -113570.2144 1350.1326 3.5378 0.0000 35284.6581 -53159.3752 309.1422 -88444.0332 -52968.3427 308.1291 -11957.6709 278.6675 456535.6496 -1.4882 -2.9877 SMD 1465900 -15.9317 -7.02901 -9.54219 0 -0 90.7374 PRESSURE: 1465900 -11745.3 -200.043 -310.198 -200.043 -11602.5 216.679 -313.291 187.427 -13249 GPRESSURE: 1465900 638.893 -203.573 -414.691 -217.666 649.947 26.4683 -126.002 29.2749 -1135.72 PRESSAVG: 1465900 556.257 -174.907 21.0479 -174.907 672.287 84.1514 22.5265 58.6375 -1314.21 GPRESSAVG: 1465900 556.46 -176.021 19.5935 -169.113 670.258 86.0118 18.6722 54.792 -1310.97 ENERGY: 1465900 6499.7903 12185.4579 4964.0460 252.6717 -113689.1794 1334.6348 3.0860 0.0000 35268.3325 -53181.1603 308.9992 -88449.4927 -52996.7966 308.9039 -12198.9217 51.0395 455317.8389 -28.5548 -28.0839 SMD 1466000 -16.2254 -7.04283 -9.13557 0 0 -50.8689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1466000 -11454.7 -260.768 77.639 -260.768 -11765.9 89.1876 77.1337 76.4089 -13123.5 GPRESSURE: 1466000 708.626 -164.594 -87.3025 -117.171 414.169 -98.7956 127.689 70.4808 -1206.82 PRESSAVG: 1466000 540.766 -101.481 -34.8491 -101.481 632.757 151.668 -35.4732 130.981 -1180.91 GPRESSAVG: 1466000 534.448 -96.0539 -25.7478 -96.6812 636.567 155.351 -29.1911 139.487 -1179.33 TIMING: 1466000 CPU: 4740.56, 0.0228652/step Wall: 4740.56, 0.0228652/step, 36.7939 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1466000 6407.7416 12239.5658 4975.9724 241.1084 -113569.0799 1190.0921 1.7645 0.0000 35255.8465 -53256.9887 308.8898 -88512.8351 -53073.4853 308.6632 -12114.6953 -28.0085 455128.8386 -2.4622 -2.7706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1466000 WRITING COORDINATES TO DCD FILE AT STEP 1466000 WRITING COORDINATES TO RESTART FILE AT STEP 1466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1466000 FINISHED WRITING RESTART VELOCITIES SMD 1466100 -16.2937 -6.93814 -9.18121 0 0 -35.3629 PRESSURE: 1466100 -11549.2 -675.594 -297.371 -675.594 -11385.7 27.0813 -299.64 20.2985 -13789.9 GPRESSURE: 1466100 600.421 -399.769 -271.816 -376.83 858.36 -91.8612 -133.854 127.224 -1505.79 PRESSAVG: 1466100 647.535 -239.782 14.8815 -239.782 620.993 108.859 12.2448 100.682 -1179.85 GPRESSAVG: 1466100 646.386 -239.81 1.59905 -238.09 616.137 105.548 4.72922 99.9679 -1174.35 ENERGY: 1466100 6408.0985 12219.1491 4954.5292 244.0574 -113564.5453 1265.9661 1.5344 0.0000 35124.8939 -53346.3167 307.7425 -88471.2106 -53155.3005 308.5164 -12241.6347 -15.6693 455871.4478 29.5597 29.3921 SMD 1466200 -16.2817 -6.54026 -9.2952 0 -0 3.89016 PRESSURE: 1466200 -11872.4 -394.836 -295.648 -394.836 -12001 241.294 -298.006 226.678 -13073 GPRESSURE: 1466200 544.444 -97.3556 -250.567 -87.6302 508.786 94.7688 -188.401 171.019 -1061.07 PRESSAVG: 1466200 644.049 -97.2901 -20.6531 -97.2901 546.141 98.3177 -24.0018 88.3083 -1169.87 GPRESSAVG: 1466200 641.995 -94.0769 -5.35856 -99.32 549.705 104.686 -19.6317 92.2549 -1168.12 ENERGY: 1466200 6534.5697 12140.4028 4979.0460 249.5782 -113712.4730 1332.6602 1.8094 0.0000 35115.2805 -53359.1262 307.6582 -88474.4067 -53181.6325 307.9485 -12315.4700 -2.6150 455608.7439 6.7742 7.8605 SMD 1466300 -16.6727 -6.80566 -9.64561 0 -0 125.273 PRESSURE: 1466300 -11651.7 -211.997 -76.1271 -211.997 -11822 479.667 -82.7435 467.479 -13349.1 GPRESSURE: 1466300 619.446 229.223 -97.9326 -38.574 536.38 312.422 -101.978 181.529 -1566.46 PRESSAVG: 1466300 664.381 -75.3206 0.0837094 -75.3206 544.508 124.657 -5.33554 110.269 -1176.88 GPRESSAVG: 1466300 663.818 -79.7433 -3.49529 -82.0072 541.931 107.318 -6.2186 108.798 -1180.12 ENERGY: 1466300 6552.1719 12165.0008 4976.9594 253.4108 -113555.0225 1237.5759 2.1965 0.0000 35031.3635 -53336.3437 306.9230 -88367.7072 -53154.3980 308.2218 -12274.2546 -136.8788 455198.8469 10.6708 8.5436 SMD 1466400 -16.6892 -6.39914 -9.744 0 -0 159.107 PRESSURE: 1466400 -12215 -494.891 149.182 -494.891 -11243.5 8.87795 140.082 1.52349 -13633.7 GPRESSURE: 1466400 297.236 -226.328 -7.89603 -257.617 586.393 -121.458 163.883 -178.269 -1496.61 PRESSAVG: 1466400 622.786 -146.797 167.3 -146.797 573.917 17.6128 159.33 8.6994 -1197.08 GPRESSAVG: 1466400 621.633 -151.717 159.769 -134.836 576.658 27.1222 157.038 1.67999 -1193.28 ENERGY: 1466400 6421.3619 12184.9369 4999.1587 260.0054 -113669.0609 1239.5087 1.5722 0.0000 35141.8665 -53420.6506 307.8912 -88562.5171 -53232.8416 307.6800 -12364.0502 -204.3268 454540.3906 -0.1254 1.6709 SMD 1466500 -16.8171 -6.75365 -9.50585 0 -0 76.0269 PRESSURE: 1466500 -11862.1 109.225 331.133 109.225 -11963.6 449.741 318.513 439.673 -13208 GPRESSURE: 1466500 693.357 49.7283 163.172 -35.3192 275.468 218.36 183.648 140.245 -967.417 PRESSAVG: 1466500 580.491 -108.044 92.6399 -108.044 579.007 50.1788 82.6537 42.3548 -1154.08 GPRESSAVG: 1466500 588.78 -104.526 98.7141 -114.136 584.069 51.7555 82.1057 49.8115 -1159.02 ENERGY: 1466500 6396.1480 12276.9561 4969.5360 234.4398 -113688.6664 1235.5611 1.3798 0.0000 35180.4029 -53394.2427 308.2288 -88574.6456 -53208.8191 307.9507 -12344.5763 0.4690 455224.5730 1.8050 4.6098 SMD 1466600 -16.6059 -6.42195 -9.54592 0 -0 89.6 PRESSURE: 1466600 -11593.3 -228.955 495.714 -228.955 -12090.7 332.732 480.16 335.778 -13208.6 GPRESSURE: 1466600 689.128 -173.411 345.768 -144.105 599.475 164.701 302.952 248.347 -1070.7 PRESSAVG: 1466600 633.527 -94.8507 110.757 -94.8507 573.781 58.2145 96.2805 54.9799 -1140.83 GPRESSAVG: 1466600 622.065 -90.329 111.124 -103.873 576.439 55.8402 105.62 65.1953 -1137.74 ENERGY: 1466600 6339.0758 12377.4535 5003.5467 252.1614 -113876.4993 1447.9096 2.6730 0.0000 35050.2406 -53403.4385 307.0884 -88453.6791 -53217.2672 308.0170 -12297.5186 72.6341 454913.7045 22.1581 20.2548 SMD 1466700 -16.677 -6.73893 -9.62155 0 -0 115.526 PRESSURE: 1466700 -11334.6 -174.347 198.643 -174.347 -12232.9 31.3343 186.263 34.5154 -13636.4 GPRESSURE: 1466700 807.562 -227.86 9.39472 -335.569 277.807 -54.4527 3.26466 -74.9182 -1336.92 PRESSAVG: 1466700 639.701 -79.589 80.5976 -79.589 576.128 123.873 66.1081 124.884 -1268.34 GPRESSAVG: 1466700 639.857 -78.356 74.1983 -78.2355 574.712 130.423 64.2143 104.771 -1275.3 ENERGY: 1466700 6404.0220 12142.6962 4986.1397 240.8568 -113433.6257 1199.5731 1.6743 0.0000 35025.2070 -53433.4567 306.8691 -88458.6636 -53240.7759 307.1087 -12401.2857 -83.8505 455365.6196 -17.5050 -20.2447 SMD 1466800 -16.1368 -6.75008 -9.5757 0 -0 99.2492 PRESSURE: 1466800 -11726.8 -165.954 311.42 -165.954 -11318 -164.196 298.484 -172.268 -12899.9 GPRESSURE: 1466800 734.195 -100.907 145.071 -76.3758 886.804 -37.7644 106.448 -124.428 -591.52 PRESSAVG: 1466800 538.979 -95.7524 -25.2171 -95.7524 548.673 55.2633 -39.0723 51.1172 -1142.32 GPRESSAVG: 1466800 547.546 -115.259 -19.9597 -81.5368 545.844 57.2415 -46.0609 60.7301 -1143.73 ENERGY: 1466800 6303.5594 12342.4716 4996.5493 247.5918 -113718.0617 1417.5821 1.0692 0.0000 34927.6256 -53481.6128 306.0141 -88409.2384 -53301.0051 307.2608 -11981.5554 343.1596 454597.3088 -18.2221 -16.7815 SMD 1466900 -16.8922 -7.07293 -9.38156 0 -0 31.4586 PRESSURE: 1466900 -11843.3 -316.024 363.48 -316.024 -11942.9 -217.056 357.371 -224.341 -13447.7 GPRESSURE: 1466900 535.527 -33.7873 253.777 -319.603 400.891 -66.2754 220.315 -187.736 -1226.71 PRESSAVG: 1466900 533.341 -86.0907 147.265 -86.0907 635.615 -22.9448 136.982 -31.039 -1249.43 GPRESSAVG: 1466900 535.307 -67.2855 145.036 -97.977 630.199 -26.5903 133.077 -23.0674 -1249.81 ENERGY: 1466900 6376.4556 12298.2605 4960.9576 255.2242 -113501.9537 1155.7620 1.4123 0.0000 34941.6264 -53512.2551 306.1368 -88453.8814 -53325.8038 306.9598 -12411.2554 -96.7645 454986.5265 -26.8240 -28.1010 SMD 1467000 -16.5005 -7.33164 -9.13974 0 0 -52.8936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1467000 -11878.4 -56.8397 -19.0293 -56.8397 -11561.2 -129.831 -32.7863 -125.617 -12763.3 GPRESSURE: 1467000 538.898 92.8606 -46.2556 -184.061 890.704 21.2359 -41.071 -23.87 -714.233 PRESSAVG: 1467000 512.971 -108.86 68.5688 -108.86 509.11 -5.70836 59.8521 -8.85797 -1006.64 GPRESSAVG: 1467000 512.667 -104.897 72.9826 -112.109 520.764 -13.1691 68.0294 -12.556 -1010.23 TIMING: 1467000 CPU: 4763.4, 0.0228453/step Wall: 4763.4, 0.0228453/step, 36.7555 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1467000 6447.9274 12164.0159 4985.3861 250.5167 -113738.1062 1337.5301 3.0373 0.0000 35070.0740 -53479.6186 307.2622 -88549.6926 -53303.3578 307.5957 -12067.6336 238.4566 454047.1678 5.1478 7.7348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1467000 WRITING COORDINATES TO DCD FILE AT STEP 1467000 WRITING COORDINATES TO RESTART FILE AT STEP 1467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1467000 FINISHED WRITING RESTART VELOCITIES SMD 1467100 -16.6393 -7.19936 -9.13753 0 0 -54.0096 PRESSURE: 1467100 -11262 -152.742 429.304 -152.742 -11389.8 -190.087 417.712 -204.761 -12696.1 GPRESSURE: 1467100 1046.86 109.525 300.796 -88.9066 796.18 -151.854 -54.6746 -49.9888 -793.77 PRESSAVG: 1467100 616.114 -64.3645 112.289 -64.3645 497.295 17.6275 99.8152 13.8892 -1145.15 GPRESSAVG: 1467100 610.457 -81.5853 107.783 -49.0243 498.005 16.8532 85.1839 23.1996 -1140.21 ENERGY: 1467100 6428.1815 12139.6621 4994.1144 276.5094 -113664.5224 1263.2816 3.3609 0.0000 35144.2096 -53415.2029 307.9117 -88559.4125 -53223.2978 307.8144 -11782.6455 349.7574 454756.7003 -10.5792 -10.5836 SMD 1467200 -16.7824 -6.80883 -9.24315 0 0 -17.6665 PRESSURE: 1467200 -11481.9 -17.3741 53.0369 -17.3741 -11576.7 -225.027 38.1958 -242.258 -12683.8 GPRESSURE: 1467200 853.123 105.143 -50.3033 -36.717 593.394 -263.344 -94.3971 -203.998 -824.357 PRESSAVG: 1467200 602.806 -99.9642 174.728 -99.9642 519.602 -2.8777 160.138 -18.2719 -1147.33 GPRESSAVG: 1467200 610.248 -95.6943 172.938 -107.118 503.34 7.63578 175.243 -36.5108 -1148.07 ENERGY: 1467200 6343.1243 12345.3126 4960.6893 243.3324 -113771.2830 1382.5543 3.5693 0.0000 35140.7754 -53351.9254 307.8816 -88492.7008 -53164.9397 307.6126 -11914.1342 207.3865 454459.5781 -8.3056 -11.4925 LDB: ============= START OF LOAD BALANCING ============== 4775.57 LDB: ============== END OF LOAD BALANCING =============== 4775.57 SMD 1467300 -16.7397 -6.75403 -9.54937 0 -0 88.367 PRESSURE: 1467300 -11586 -196.15 -114.994 -196.15 -11824.2 -116.118 -123.574 -121.023 -13244 GPRESSURE: 1467300 830.347 -57.6682 8.64116 39.0885 664.084 -226.841 -165.991 58.1661 -1090.61 PRESSAVG: 1467300 641.529 -45.5556 30.7642 -45.5556 547.997 35.4024 19.3766 22.5806 -1180.1 GPRESSAVG: 1467300 643.839 -46.1316 30.1653 -51.1905 554.677 23.805 25.5858 29.2247 -1171.59 ENERGY: 1467300 6384.2210 12171.4501 5022.0443 236.0304 -113860.3064 1352.5778 4.5828 0.0000 35371.3022 -53318.0978 309.9014 -88689.4000 -53127.0217 308.8712 -12218.0870 134.6075 454047.8418 3.1412 8.9747 LDB: ============= START OF LOAD BALANCING ============== 4777.85 LDB: TIME 4777.85 LOAD: AVG 1.49771 MAX 1.54203 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21816 LDB: TIME 4777.85 LOAD: AVG 1.49771 MAX 1.54203 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21816 LDB: ============== END OF LOAD BALANCING =============== 4777.85 SMD 1467400 -16.6542 -6.53835 -9.83168 0 -0 186.093 PRESSURE: 1467400 -11976 -370.327 60.7092 -370.327 -11140.6 -326.622 50.5926 -327.911 -13371.8 GPRESSURE: 1467400 681.772 -271.535 36.2961 -390.675 1007.96 -147.155 22.3987 -354.534 -1037.13 PRESSAVG: 1467400 573.813 -221.244 96.0433 -221.244 606.769 -103.176 88.1543 -104.388 -1163.4 GPRESSAVG: 1467400 564.853 -219.726 98.9035 -205.523 607.119 -95.3857 86.808 -115.848 -1161.57 ENERGY: 1467400 6339.1327 12203.6177 4963.9290 258.0754 -113897.8198 1536.2375 3.1790 0.0000 35162.1886 -53431.4598 308.0692 -88593.6484 -53238.9585 308.3830 -12162.7819 217.5337 452986.3569 5.7284 3.4679 SMD 1467500 -16.6148 -6.46941 -9.97867 0 -0 236.81 PRESSURE: 1467500 -11298.3 -63.8467 145.09 -63.8467 -10956.5 -296.781 128.833 -301.71 -12886.2 GPRESSURE: 1467500 1182.35 -45.7732 135.864 246.614 971.492 -377.377 33.0696 -267.016 -701.224 PRESSAVG: 1467500 605.747 5.5646 204.96 5.5646 548.567 5.54144 190.777 3.23659 -1105.86 GPRESSAVG: 1467500 610.04 10.2785 196.457 -6.82612 546.663 0.212217 180.986 18.9709 -1112.02 ENERGY: 1467500 6313.6369 12280.9934 5023.5066 219.3050 -113830.2159 1415.7993 1.6936 0.0000 35222.8077 -53352.4735 308.6003 -88575.2812 -53165.9852 308.4318 -11713.6520 484.2066 453016.2114 16.1507 14.8956 SMD 1467600 -16.6284 -6.63459 -9.61319 0 -0 109.495 PRESSURE: 1467600 -11805.6 149.053 204.431 149.053 -12126.2 -177.939 182.381 -179.964 -13827.5 GPRESSURE: 1467600 275.5 221.393 269.665 103.451 211.506 13.9461 4.64103 -128.366 -1632.44 PRESSAVG: 1467600 526.863 -32.0275 95.4174 -32.0275 564.116 16.2273 75.962 13.144 -1146.02 GPRESSAVG: 1467600 529.889 -31.881 102.918 -35.5682 569.379 17.815 77.0604 12.0865 -1146.18 ENERGY: 1467600 6482.5048 12166.9985 5057.1399 258.9793 -113715.7791 1271.8028 2.2730 0.0000 35068.6416 -53407.4391 307.2496 -88476.0807 -53220.7689 308.7481 -12586.4447 -381.8123 453545.7205 -18.3480 -15.6381 SMD 1467700 -16.8796 -6.52975 -9.25389 0 0 -15.6715 PRESSURE: 1467700 -11678.3 5.84654 -135.638 5.84654 -11610.2 132.624 -147.143 131.864 -13273.1 GPRESSURE: 1467700 531.635 -56.7189 -199.734 -52.8291 469.022 87.6071 -239.597 70.6838 -1023.57 PRESSAVG: 1467700 639.55 -82.0379 216.407 -82.0379 500.966 113.575 200.905 110.92 -1082.46 GPRESSAVG: 1467700 631.163 -89.5644 209.684 -83.9759 498.691 114.533 183.938 106.47 -1077.98 ENERGY: 1467700 6372.1757 12197.0104 4989.0577 247.3945 -113527.2192 1179.9007 2.7277 0.0000 35133.1356 -53405.8169 307.8147 -88538.9525 -53221.1369 308.1260 -12187.2058 -7.6391 454269.9402 19.3533 17.2915 SMD 1467800 -16.7205 -6.36009 -9.36731 0 -0 23.383 PRESSURE: 1467800 -12143.8 -145.7 -41.9082 -145.7 -12270.8 82.8714 -49.4823 83.3475 -13577.3 GPRESSURE: 1467800 494.577 -146.903 -161.091 -240.439 79.6057 100.182 -213.857 33.6811 -1449.51 PRESSAVG: 1467800 626.887 -130.87 123.956 -130.87 556.869 85.0065 116.561 84.685 -1199.76 GPRESSAVG: 1467800 626.846 -125.671 134.457 -124.204 562.071 88.3219 121.509 87.1607 -1203.21 ENERGY: 1467800 6389.2537 12191.1093 4963.4348 240.9920 -113543.0054 1064.9726 2.3601 0.0000 35192.0621 -53498.8208 308.3310 -88690.8829 -53315.1468 307.9775 -12663.9911 -291.7769 454777.7876 -5.3339 -4.7631 SMD 1467900 -16.3862 -6.48807 -9.17452 0 0 -43.9386 PRESSURE: 1467900 -12549.1 202.616 327.06 202.616 -11725.5 -246.744 319.223 -250.931 -13317.6 GPRESSURE: 1467900 205.479 23.7868 233.72 33.805 457.414 -152.893 182.499 94.1459 -1243.37 PRESSAVG: 1467900 564.768 -77.1871 106.795 -77.1871 594.243 121.761 99.3522 123.232 -1123.07 GPRESSAVG: 1467900 579.91 -74.4146 106.443 -71.904 588.58 125.936 103.832 130.132 -1123.6 ENERGY: 1467900 6396.9822 12251.5398 5037.9150 237.3416 -113968.8209 1405.8338 2.2382 0.0000 35035.0079 -53601.9625 306.9549 -88636.9703 -53421.4552 307.3960 -12530.7310 -193.4936 454369.0638 11.9816 14.9621 SMD 1468000 -16.4525 -6.72369 -9.19558 0 0 -36.9694 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1468000 -11608.5 -467.222 381.318 -467.222 -12020.7 96.4784 375.322 85.7925 -13024.7 GPRESSURE: 1468000 1070.99 -252.524 145.355 -214.613 668.086 51.608 274.625 103.315 -938.496 PRESSAVG: 1468000 551.118 -145.097 120.256 -145.097 587.305 52.0642 116.03 46.315 -1139.34 GPRESSAVG: 1468000 547.164 -151.432 116.272 -149.433 586.418 41.191 119.029 40.8283 -1138.93 TIMING: 1468000 CPU: 4786.24, 0.0228379/step Wall: 4786.24, 0.0228379/step, 36.7373 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1468000 6428.5689 12166.2649 4982.4488 242.5217 -114069.2034 1559.8252 2.5010 0.0000 35034.4772 -53652.5956 306.9503 -88687.0729 -53471.7625 308.2973 -12217.9782 266.8586 453710.4769 -0.3056 -1.7812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1468000 WRITING COORDINATES TO DCD FILE AT STEP 1468000 WRITING COORDINATES TO RESTART FILE AT STEP 1468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1468000 FINISHED WRITING RESTART VELOCITIES SMD 1468100 -16.1375 -7.31613 -9.00618 0 0 -103.114 PRESSURE: 1468100 -12220.5 -331.439 292.497 -331.439 -11626.3 -233.758 293.633 -236.611 -12727.5 GPRESSURE: 1468100 380.598 -213.812 94.6519 -265.339 965.69 -122.304 119.672 -0.00890229 -607.526 PRESSAVG: 1468100 564.856 -149.151 117.023 -149.151 616.496 -25.676 113.915 -32.7472 -1225.7 GPRESSAVG: 1468100 558.875 -142.929 116.54 -140.33 619.553 -24.1499 104.636 -37.5006 -1218.42 ENERGY: 1468100 6345.6922 12149.2540 4987.2179 254.3327 -113872.6986 1377.7282 2.8225 0.0000 35079.0459 -53676.6053 307.3408 -88755.6511 -53491.3265 307.7515 -12191.4526 246.2539 454500.9147 -14.7823 -13.3302 SMD 1468200 -16.2792 -7.25465 -8.82942 0 0 -164.868 PRESSURE: 1468200 -11715.4 -309.849 139.966 -309.849 -11870.6 143.349 133.712 141.945 -13074.1 GPRESSURE: 1468200 566.682 -140.348 35.3999 -93.7185 579.251 -148.377 129.776 157.517 -1025.37 PRESSAVG: 1468200 604.573 -131.798 168.663 -131.798 524.313 52.3475 166.327 50.5075 -1105.67 GPRESSAVG: 1468200 597.556 -134.387 164.266 -135.907 526.972 47.8996 174.254 57.4492 -1109.02 ENERGY: 1468200 6265.9232 12204.4280 5016.7316 247.5394 -114054.2955 1486.6096 1.9589 0.0000 35080.6174 -53750.4873 307.3546 -88831.1047 -53564.7868 307.6306 -12220.0100 40.1874 454187.5596 7.7370 5.1692 SMD 1468300 -16.6696 -7.45186 -9.31884 0 -0 4.80802 PRESSURE: 1468300 -11431.1 -216.968 461.601 -216.968 -11580.8 224.115 449.154 225.367 -13463.8 GPRESSURE: 1468300 778.568 -127.249 279.496 -148.816 938.517 46.7642 135.523 203.081 -1100.76 PRESSAVG: 1468300 615.65 -134.875 109.773 -134.875 691.645 207.192 99.5239 208.004 -1258.2 GPRESSAVG: 1468300 615.683 -144.386 121.695 -138.034 691.021 206.547 105.233 197.901 -1260.35 ENERGY: 1468300 6389.3718 12202.3110 5022.2878 268.9414 -114093.2043 1392.3012 3.0611 0.0000 35102.1490 -53712.7810 307.5432 -88814.9300 -53531.4591 307.9832 -12158.5592 205.4404 453314.2402 16.3657 15.4527 SMD 1468400 -16.5527 -6.78881 -9.18314 0 0 -42.6826 PRESSURE: 1468400 -11491.3 -461.752 198.476 -461.752 -11946.1 231.921 190.979 226.49 -13300.8 GPRESSURE: 1468400 740.24 -361.293 201.989 -337.191 666.763 206.768 147.495 78.0503 -1148.2 PRESSAVG: 1468400 659.279 -128.51 148.877 -128.51 662.91 73.8081 139.927 73.8808 -1281.42 GPRESSAVG: 1468400 672.786 -114.766 138.318 -140.604 652.858 83.0604 133.018 87.4203 -1279.69 ENERGY: 1468400 6413.6742 12279.0306 4982.4325 253.4818 -114052.9654 1323.2830 2.7458 0.0000 34990.7318 -53807.5859 306.5670 -88798.3177 -53622.6676 307.8848 -12246.0695 86.2689 454455.5644 13.5883 15.3180 SMD 1468500 -16.812 -6.85231 -9.0529 0 0 -88.2717 PRESSURE: 1468500 -11680.8 -120.94 506.987 -120.94 -11694.4 344.711 509.546 329.418 -13378.4 GPRESSURE: 1468500 375.935 -53.9244 345.476 -166.818 721.874 253.546 236.733 136.526 -1173.01 PRESSAVG: 1468500 559.353 -125.629 124.596 -125.629 604.978 39.2995 122.336 28.3817 -1191.97 GPRESSAVG: 1468500 562.714 -125.941 121.023 -118.758 602.878 42.3848 135.801 13.344 -1189.83 ENERGY: 1468500 6342.7866 12139.3761 4999.0079 267.1623 -113828.0300 1389.5289 3.0751 0.0000 34941.0410 -53746.0520 306.1317 -88687.0930 -53549.9461 306.9887 -12251.2287 -25.0684 454725.0914 -9.2137 -8.0792 SMD 1468600 -17.0446 -6.47499 -9.39987 0 -0 31.9163 PRESSURE: 1468600 -11584.8 -144.541 564.37 -144.541 -12024 -83.2199 559.101 -96.8407 -13325.5 GPRESSURE: 1468600 791.962 -280.714 211.654 25.7574 971.711 122.067 148.785 100.468 -1175.08 PRESSAVG: 1468600 618.918 -120.229 148.567 -120.229 640.849 86.0227 147.111 71.735 -1236.47 GPRESSAVG: 1468600 613.452 -130.168 151.821 -114.333 656.945 89.5959 138.624 69.7205 -1234.8 ENERGY: 1468600 6371.5494 12316.0572 5049.2062 258.8158 -114215.9224 1596.7771 2.2282 0.0000 34825.7663 -53795.5221 305.1217 -88621.2885 -53606.4916 306.1959 -12311.4474 196.1985 453508.6875 7.7656 11.8641 SMD 1468700 -16.9739 -6.97819 -9.43404 0 -0 43.4373 PRESSURE: 1468700 -11792.2 -453.553 210.622 -453.553 -11814.8 -510.891 204.383 -530.469 -13309.9 GPRESSURE: 1468700 975.721 -181.845 41.128 -234.397 726.33 -98.6234 12.0916 -152.876 -1126.64 PRESSAVG: 1468700 662.835 -135.177 44.3274 -135.177 540.288 52.054 40.2656 36.2544 -1225.59 GPRESSAVG: 1468700 664.756 -130.636 43.881 -132.669 531.44 40.2347 33.0325 60.0533 -1222.11 ENERGY: 1468700 6360.0292 12157.0693 5023.9471 262.5826 -114270.7915 1638.1547 1.9629 0.0000 35029.3382 -53797.7076 306.9053 -88827.0457 -53618.8126 307.0812 -12305.6375 191.8041 454010.8037 -7.4898 -8.6384 SMD 1468800 -16.523 -7.13854 -9.20191 0 0 -37.5482 PRESSURE: 1468800 -11981.2 -350.121 -73.8096 -350.121 -11106.9 166.19 -87.9895 159.186 -13541.4 GPRESSURE: 1468800 769.153 -232.558 75.3954 -187.352 1222.52 144.899 116.305 148.098 -937.11 PRESSAVG: 1468800 697.14 -217.835 67.2817 -217.835 630.266 37.5468 54.4637 23.5825 -1276.12 GPRESSAVG: 1468800 694.406 -218.344 72.7472 -218.178 620.59 41.6536 64.9939 -12.4627 -1280.63 ENERGY: 1468800 6409.7193 12307.1804 4982.4657 235.6435 -114000.5290 1344.8996 2.2995 0.0000 34913.7883 -53804.5327 305.8929 -88718.3210 -53620.0642 306.4319 -12209.8305 351.5217 454427.2266 17.0944 11.4551 SMD 1468900 -16.547 -6.85702 -8.98203 0 0 -114.284 PRESSURE: 1468900 -12085.7 -274.038 212.438 -274.038 -12183.6 219.266 209.277 207.424 -13688.3 GPRESSURE: 1468900 384.781 -284.879 356.736 -111.975 170.86 36.8211 189.741 255.916 -1212.33 PRESSAVG: 1468900 596.5 -145.603 -15.7818 -145.603 616.406 -17.0163 -24.2176 -26.2132 -1196.59 GPRESSAVG: 1468900 590.372 -139.161 -18.3363 -154.608 618.544 -25.1235 -25.8872 -5.59564 -1194.46 ENERGY: 1468900 6470.3113 12300.5202 5010.8936 250.3370 -113771.6047 1115.0735 2.5291 0.0000 34874.0258 -53747.9142 305.5445 -88621.9400 -53565.1823 307.6959 -12652.5602 -218.8979 454525.4472 5.4396 4.8180 SMD 1469000 -16.8224 -6.93947 -9.43583 0 -0 43.017 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1469000 -11970.6 -390.459 38.2787 -390.459 -11624.9 478.18 30.1503 462.973 -13532.9 GPRESSURE: 1469000 142.112 -186.441 223.899 -93.1996 507.688 195.324 131.104 119.716 -1570.61 PRESSAVG: 1469000 625.973 -158.702 99.4044 -158.702 494.817 198.329 91.9659 188.605 -1053.96 GPRESSAVG: 1469000 626.524 -165.095 104.8 -152.926 500.708 202.479 89.0377 197.468 -1067.66 TIMING: 1469000 CPU: 4809.04, 0.0227987/step Wall: 4809.04, 0.0227987/step, 36.6679 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1469000 6282.3662 12219.7864 5010.9642 244.3075 -113744.7062 1223.6192 1.8935 0.0000 35047.3071 -53714.4622 307.0627 -88761.7692 -53520.2323 307.2380 -12376.1307 -306.9350 455197.8111 22.2765 19.8562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1469000 WRITING COORDINATES TO DCD FILE AT STEP 1469000 WRITING COORDINATES TO RESTART FILE AT STEP 1469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1469000 FINISHED WRITING RESTART VELOCITIES SMD 1469100 -17.1552 -7.03212 -9.3246 0 -0 4.0291 PRESSURE: 1469100 -11234 179.171 -50.1827 179.171 -11576.5 300.143 -52.2259 291.115 -13102.7 GPRESSURE: 1469100 863.598 130.312 82.9444 50.9613 702.797 127.475 34.4866 85.0675 -999.832 PRESSAVG: 1469100 633.165 -58.5249 46.0128 -58.5249 526.867 144.37 38.4754 131.404 -1142.51 GPRESSAVG: 1469100 639.387 -56.666 44.1542 -58.412 522.208 140.56 50.6835 128.225 -1138.98 ENERGY: 1469100 6437.3819 12263.9179 4970.3764 254.7264 -113888.3350 1299.1539 0.5134 0.0000 35012.0396 -53650.2256 306.7537 -88662.2652 -53475.3431 306.9992 -11971.0705 188.8542 455133.6320 5.8410 7.5400 SMD 1469200 -17.2986 -6.92776 -9.46433 0 -0 52.2246 PRESSURE: 1469200 -11148.4 -92.8231 422.074 -92.8231 -11548.2 478.691 423.945 464.443 -13246.4 GPRESSURE: 1469200 816.498 -61.6132 173.371 -1.1842 800.488 283.042 395.042 484.341 -1195.83 PRESSAVG: 1469200 634.139 -46.212 147.958 -46.212 528.419 46.4779 147.534 33.2249 -1180.99 GPRESSAVG: 1469200 630.87 -55.6498 145.85 -58.2331 535.52 49.6067 140.757 30.5197 -1180.95 ENERGY: 1469200 6378.8624 12196.1432 4983.5596 249.6975 -113694.6904 1323.9876 1.7622 0.0000 34846.1154 -53714.5624 305.3000 -88560.6779 -53528.3582 306.8657 -11980.9883 140.3864 454614.3353 -6.1438 -4.8540 SMD 1469300 -16.7721 -6.61488 -9.78644 0 -0 163.776 PRESSURE: 1469300 -11590.3 87.7399 270.228 87.7399 -12043.6 66.0776 267.948 60.4762 -13971.2 GPRESSURE: 1469300 680.569 41.5168 163.359 -115.363 478.385 34.7849 106.125 8.80201 -1795.04 PRESSAVG: 1469300 592.037 -86.1741 215.675 -86.1741 570.722 147.396 215.244 135.443 -1160.12 GPRESSAVG: 1469300 590.297 -71.835 219.834 -93.1667 574.05 152.371 198.038 136.903 -1152.28 ENERGY: 1469300 6379.4324 12160.3917 4945.7140 257.2796 -113697.4487 1042.4722 1.4761 0.0000 35159.0119 -53751.6708 308.0414 -88910.6827 -53558.1524 306.5602 -12535.0407 -212.0272 454981.9063 0.8807 4.0239 SMD 1469400 -16.6663 -6.72656 -9.46229 0 -0 50.8194 PRESSURE: 1469400 -11790.5 -107.87 80.3658 -107.87 -12070 350.795 79.1574 343.764 -13712.6 GPRESSURE: 1469400 651.052 -141.416 166.424 -61.2062 464.59 170.296 116.405 244.998 -1212.84 PRESSAVG: 1469400 713.599 30.2765 216.896 30.2765 565.87 120.939 215.198 115.294 -1253.85 GPRESSAVG: 1469400 718.431 25.0722 213.576 44.1543 557.621 118.548 224.581 116.105 -1252.76 ENERGY: 1469400 6441.1654 12210.7166 5002.1125 238.4706 -113834.9891 1225.0930 2.2431 0.0000 35088.8176 -53626.3704 307.4264 -88715.1880 -53448.6176 308.1764 -12524.3742 -32.4002 454028.6070 8.5401 7.7638 SMD 1469500 -17.2417 -6.30376 -9.50146 0 -0 64.0797 PRESSURE: 1469500 -11015.3 8.30919 49.0643 8.30919 -11804.1 443.74 44.8981 437.343 -13478 GPRESSURE: 1469500 987.024 -101.333 72.9441 7.06838 748.397 296.005 -96.2799 383.011 -1014.43 PRESSAVG: 1469500 682.916 -62.1996 162.006 -62.1996 438.15 151.752 157.755 146.134 -1133.57 GPRESSAVG: 1469500 676.797 -57.7461 161.694 -73.6972 443.655 149.456 163.529 147.737 -1138.76 ENERGY: 1469500 6364.9140 12288.7428 4995.5352 250.1344 -113814.1413 1237.5039 0.8692 0.0000 35110.9634 -53565.4784 307.6204 -88676.4418 -53383.4889 308.0668 -12099.1252 240.3298 454716.2086 -4.1678 -6.1041 SMD 1469600 -16.8814 -6.52024 -9.75333 0 -0 151.232 PRESSURE: 1469600 -11319.5 144.649 64.594 144.649 -11741.7 678.682 53.7533 671.745 -13800.7 GPRESSURE: 1469600 827.494 81.1085 83.1989 118.438 623.699 522.487 -53.5796 407.745 -1255.7 PRESSAVG: 1469600 770.356 27.5602 228.92 27.5602 473.476 179.154 221.948 172.974 -1174.33 GPRESSAVG: 1469600 765.492 20.4781 231.737 45.8791 462.31 189.902 213.552 157.263 -1176.39 ENERGY: 1469600 6401.1176 12241.7086 5022.1100 252.0440 -113728.2123 1207.0485 1.1929 0.0000 35033.2665 -53569.7241 306.9397 -88602.9906 -53395.5422 308.1298 -12287.3186 65.1635 454467.8898 23.1686 17.1368 SMD 1469700 -16.3311 -7.03704 -9.83431 0 -0 179.016 PRESSURE: 1469700 -11228.7 -139.077 443.371 -139.077 -11962.8 71.0389 428.269 62.7794 -13314.6 GPRESSURE: 1469700 942.42 29.6834 370.625 -89.464 548.819 120.917 249.737 124.897 -984.048 PRESSAVG: 1469700 767.782 -33.5835 192.202 -33.5835 530.487 140.168 174.788 131.594 -1274.93 GPRESSAVG: 1469700 763.922 -24.9679 188.92 -32.5847 534.925 136.069 182.826 139.541 -1270.19 ENERGY: 1469700 6407.6211 12227.1000 4991.5868 248.8599 -113714.3366 1243.0332 1.1713 0.0000 35102.6956 -53492.2688 307.5480 -88594.9644 -53311.6849 308.2113 -12168.7063 169.0637 454802.9476 7.7800 9.5540 SMD 1469800 -16.2804 -6.87951 -9.34926 0 -0 10.1665 PRESSURE: 1469800 -10912.5 -155.584 -47.8791 -155.584 -11296.5 265.286 -54.7498 248.53 -13225.9 GPRESSURE: 1469800 1075.05 22.0256 8.40613 44.3388 765.144 197.672 -176.426 173.036 -1013.13 PRESSAVG: 1469800 715.48 -27.1054 244.968 -27.1054 531.664 131.495 234.495 121.939 -1245.17 GPRESSAVG: 1469800 728.848 -33.2319 245.112 -22.5155 528.444 116.977 230.537 135.356 -1246.3 ENERGY: 1469800 6376.4092 12261.4881 4940.0571 234.4324 -113783.9119 1271.2044 2.4396 0.0000 35308.6843 -53389.1968 309.3527 -88697.8812 -53200.7891 308.6959 -11811.6631 275.6894 454419.9657 0.6569 3.6634 SMD 1469900 -15.9716 -6.71413 -9.102 0 0 -76.0786 PRESSURE: 1469900 -11250.8 -56.2669 105.143 -56.2669 -11490.9 20.9368 104.611 -0.551072 -13543.6 GPRESSURE: 1469900 799.689 83.5783 -0.89569 35.421 623.095 162.113 108.35 -89.6861 -1247.14 PRESSAVG: 1469900 776.245 32.4657 141.128 32.4657 507.237 166.221 137.789 147.233 -1306.85 GPRESSAVG: 1469900 780.747 23.2289 141.115 29.0031 512.987 176.38 147.057 147.983 -1306.14 ENERGY: 1469900 6369.0499 12228.5056 4993.7259 245.0683 -113623.4612 1178.6893 1.5852 0.0000 35154.2436 -53452.5934 307.9996 -88606.8370 -53263.1878 308.7479 -12095.0858 58.5482 454442.1317 -7.7876 -4.1369 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1470000 -16.2407 -7.07888 -9.13114 0 0 -66.3023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1470000 -11627 64.7471 17.5336 64.7471 -11691.5 150.882 20.2769 129.281 -13418.7 GPRESSURE: 1470000 669.773 32.1204 122.095 48.1382 698.101 37.2254 -111.736 126.952 -1179.14 PRESSAVG: 1470000 578.35 103.577 106.411 103.577 650.976 227.425 107.796 206.724 -1232.7 GPRESSAVG: 1470000 581.628 105.604 108.708 94.4467 654.533 229.35 100.65 191.82 -1232.17 TIMING: 1470000 CPU: 4831.96, 0.0229142/step Wall: 4831.96, 0.0229142/step, 36.8474 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470000 6287.3219 12250.6539 4965.8247 252.4980 -113712.2634 1371.6148 2.1340 0.0000 35167.7449 -53414.4712 308.1179 -88582.2162 -53227.4369 308.5550 -12245.7653 62.9104 454419.1274 -1.1252 1.3293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1470000 WRITING COORDINATES TO DCD FILE AT STEP 1470000 WRITING COORDINATES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART VELOCITIES SMD 1470100 -16.733 -6.5933 -9.40023 0 -0 26.8297 PRESSURE: 1470100 -12092.1 100.659 -3.84663 100.659 -12176.9 35.3794 -1.32042 12.285 -13786.1 GPRESSURE: 1470100 459.559 -268.437 116.467 -120.298 217.928 -73.0384 15.1191 253.256 -1540 PRESSAVG: 1470100 656.648 31.4228 80.7803 31.4228 554.981 185.501 82.3076 163.296 -1241.26 GPRESSAVG: 1470100 642.176 31.5262 79.8741 33.2729 551.809 182.7 84.5014 165.972 -1234.77 ENERGY: 1470100 6438.2981 12187.5849 4963.5839 238.9517 -113590.6626 1165.5869 2.7869 0.0000 35181.0873 -53412.7831 308.2348 -88593.8704 -53226.2390 307.6874 -12685.0217 -287.5054 454904.1308 -9.8754 -13.5937 SMD 1470200 -16.8028 -6.91911 -9.57266 0 -0 86.3817 PRESSURE: 1470200 -11733.6 240.503 -166.803 240.503 -12088 55.952 -169.018 31.673 -13488.8 GPRESSURE: 1470200 802.057 -64.8733 -154.267 24.725 529.428 91.5269 -198.661 -12.4406 -1375.33 PRESSAVG: 1470200 660.805 70.2482 117.805 70.2482 632.247 154.499 119.423 131.241 -1291.13 GPRESSAVG: 1470200 656.153 74.2623 124.194 71.4133 632.088 145.766 111.518 146.288 -1298.85 ENERGY: 1470200 6389.8966 12304.7754 4968.0497 252.0641 -113659.4118 1237.8467 3.0491 0.0000 35087.5372 -53416.1930 307.4152 -88503.7302 -53227.5794 308.4749 -12436.8081 -14.6155 454942.0686 0.6396 -3.5369 SMD 1470300 -16.4913 -6.70023 -9.32846 0 -0 1.20243 PRESSURE: 1470300 -11803.5 -307.552 -16.6379 -307.552 -12111 -4.25476 -13.7977 -36.1058 -13480.3 GPRESSURE: 1470300 658.433 -141.238 -21.7584 -265.366 322.222 297.288 50.5139 -27.5773 -1348.16 PRESSAVG: 1470300 737.774 38.0343 51.28 38.0343 593.598 172.291 52.3352 141.324 -1265.98 GPRESSAVG: 1470300 740.269 41.6819 44.9858 33.6107 591.541 175.686 54.3613 137.465 -1266.79 ENERGY: 1470300 6312.3836 12276.3790 4999.2663 244.4658 -113611.2988 1275.7022 4.7657 0.0000 35102.9008 -53395.4355 307.5498 -88498.3363 -53212.2085 308.4482 -12464.9379 -122.5020 454687.1188 21.7966 21.6727 SMD 1470400 -16.508 -7.01834 -9.74305 0 -0 144.881 PRESSURE: 1470400 -11650.1 -188.817 375.329 -188.817 -11417.8 205.546 374.926 184.288 -13440.5 GPRESSURE: 1470400 628.941 3.26524 417.978 -1.63983 721.598 177.396 362.473 113.404 -992.715 PRESSAVG: 1470400 690.617 19.4775 96.8941 19.4775 655.742 142.967 97.1326 115.7 -1382.42 GPRESSAVG: 1470400 693.51 21.3148 92.666 23.9886 644.047 138.3 109.938 109.624 -1383.7 ENERGY: 1470400 6284.9274 12241.2148 4960.8569 232.6623 -113835.2612 1313.4857 4.2143 0.0000 35173.6228 -53624.2769 308.1694 -88797.8996 -53436.7158 308.3066 -12169.4494 119.2747 452886.2289 -12.0197 -15.3811 SMD 1470500 -16.1355 -6.99483 -9.56027 0 -0 81.0362 PRESSURE: 1470500 -11427.8 25.3806 43.3172 25.3806 -11646.5 213.906 41.7506 185.887 -13205.9 GPRESSURE: 1470500 653.765 214.251 167.331 151.751 659.156 186.531 -28.6888 -2.62466 -800.74 PRESSAVG: 1470500 701.363 -36.3779 103.755 -36.3779 582.948 165.411 104.502 136.988 -1272.15 GPRESSAVG: 1470500 695.495 -47.1639 101.9 -46.9426 590.132 171.394 93.5534 135.94 -1272.24 ENERGY: 1470500 6402.6463 12175.8508 4985.8481 240.9408 -113679.4093 1296.6373 4.7087 0.0000 34971.3624 -53601.4149 306.3973 -88572.7773 -53414.6290 307.0953 -12093.4174 170.7271 452834.9255 4.0527 4.4609 SMD 1470600 -16.2722 -7.32631 -9.53023 0 -0 70.2551 PRESSURE: 1470600 -11440.7 -21.7573 -104.649 -21.7573 -11421.4 225.854 -105.698 189.557 -13524.5 GPRESSURE: 1470600 804.453 111.95 105.499 137.62 653.819 101.314 -98.9953 27.0457 -1107.98 PRESSAVG: 1470600 657.909 13.9113 90.6977 13.9113 550.447 124.351 90.7317 94.3908 -1262.05 GPRESSAVG: 1470600 666.745 21.9626 88.91 17.9804 553.012 119.641 87.2178 92.5957 -1255.74 ENERGY: 1470600 6457.6834 12203.7157 5006.6717 274.5615 -113964.8000 1507.5246 6.0264 0.0000 34961.1006 -53547.5162 306.3074 -88508.6168 -53366.1500 307.9322 -12128.8533 116.7627 452808.5742 -17.8982 -11.9931 SMD 1470700 -16.5056 -7.55284 -9.25226 0 0 -26.6606 PRESSURE: 1470700 -11776 -174.052 -156.241 -174.052 -12044.5 298.863 -151.277 275.689 -13324.4 GPRESSURE: 1470700 624.652 -59.2602 -121.389 -108.691 390.535 105.784 -24.7179 202.586 -1351.18 PRESSAVG: 1470700 692.389 -60.0914 18.0209 -60.0914 610.077 -18.783 18.7054 -46.0505 -1254.87 GPRESSAVG: 1470700 693.394 -68.9688 23.701 -62.3376 619.264 -3.65117 18.4325 -46.4588 -1261.66 ENERGY: 1470700 6378.2231 12247.4352 5022.5762 219.6150 -113905.8154 1297.8272 5.2924 0.0000 35174.6514 -53560.1949 308.1784 -88734.8463 -53372.0398 307.4215 -12381.6512 -111.9978 453721.4582 15.8654 16.9995 SMD 1470800 -16.4816 -7.40502 -9.07434 0 0 -88.8151 PRESSURE: 1470800 -11400.5 -75.4786 275.94 -75.4786 -11880.3 -24.7123 287.281 -50.9628 -13832.4 GPRESSURE: 1470800 831.343 -25.2547 121.545 -13.2097 724.497 -135.187 114.74 -101.133 -1314.29 PRESSAVG: 1470800 640.417 -60.1682 82.7575 -60.1682 521.646 95.9283 88.5221 73.887 -1176.33 GPRESSAVG: 1470800 636.577 -50.1102 83.7618 -57.2474 529.005 90.3065 97.4618 86.5656 -1182.36 ENERGY: 1470800 6493.7793 12280.9780 4952.2022 251.3452 -113985.2240 1421.8399 3.5892 0.0000 34987.2093 -53594.2808 306.5362 -88581.4901 -53412.0466 308.3666 -12371.0831 80.5163 453725.3570 -4.7555 -5.5920 SMD 1470900 -16.3998 -7.3524 -9.16663 0 0 -57.0999 PRESSURE: 1470900 -11229.8 23.2016 375.346 23.2016 -12111 206.396 383.311 180.624 -13122.8 GPRESSURE: 1470900 1303.06 -146.436 190.702 -83.762 706.824 326.986 157.799 214.383 -510.83 PRESSAVG: 1470900 617.721 -65.165 46.9461 -65.165 554.989 80.377 55.6025 54.2862 -1260.99 GPRESSAVG: 1470900 622.947 -71.9268 47.8223 -61.3249 540.589 76.0054 47.5148 50.1999 -1255.88 ENERGY: 1470900 6401.5635 12135.3754 5022.2638 270.2320 -113904.4712 1413.9650 3.3688 0.0000 35031.6826 -53626.0201 306.9258 -88657.7027 -53443.4827 307.2160 -12154.5162 499.6843 453700.4843 -29.4263 -30.7799 SMD 1471000 -16.5544 -7.85288 -9.23325 0 0 -34.3065 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1471000 -11606.2 99.8421 -151.306 99.8421 -12457.1 162.536 -141.857 134.425 -13412.2 GPRESSURE: 1471000 792.266 21.2159 -223.791 151.587 315.884 166.438 17.5372 116.977 -942.911 PRESSAVG: 1471000 705.71 -83.2629 139.905 -83.2629 478.362 92.3036 149.161 68.7688 -1225.97 GPRESSAVG: 1471000 695.751 -73.5652 134.83 -89.2671 478.114 83.4679 153.733 71.3065 -1221.97 TIMING: 1471000 CPU: 4854.87, 0.022914/step Wall: 4854.87, 0.022914/step, 36.8406 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1471000 6412.0476 12302.1072 4948.6158 244.6073 -113760.4396 1217.9912 3.8422 0.0000 34977.5932 -53653.6352 306.4519 -88631.2284 -53464.1989 307.0278 -12491.8322 55.0797 453778.5261 -13.9662 -16.0336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1471000 WRITING COORDINATES TO DCD FILE AT STEP 1471000 WRITING COORDINATES TO RESTART FILE AT STEP 1471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1471000 FINISHED WRITING RESTART VELOCITIES SMD 1471100 -16.2538 -7.49164 -9.06398 0 0 -93.4569 PRESSURE: 1471100 -11629.9 -35.1837 19.6385 -35.1837 -12419.9 82.3336 30.4389 54.0768 -12947.7 GPRESSURE: 1471100 548.723 -84.9216 18.0667 -70.6736 211.54 89.2973 102.312 108.943 -1021.75 PRESSAVG: 1471100 753.407 58.7511 48.6305 58.7511 511.522 135.49 56.6536 107.111 -1185.46 GPRESSAVG: 1471100 751.722 45.3572 52.3556 71.6523 501.948 152.739 64.8973 91.4828 -1192.54 ENERGY: 1471100 6324.5262 12169.3539 4940.7757 238.3730 -113953.4868 1362.1191 3.4669 0.0000 35178.7551 -53736.1169 308.2144 -88914.8721 -53546.2805 307.4560 -12332.5160 -87.1639 453185.9441 26.4885 20.3753 SMD 1471200 -16.4305 -7.61279 -8.72868 0 0 -210.284 PRESSURE: 1471200 -11506.8 -10.4246 115.603 -10.4246 -11239.7 124.763 132.923 106.684 -13107.7 GPRESSURE: 1471200 652.537 -131.356 274.917 -45.756 687.199 124.445 19.6872 239.009 -1091.72 PRESSAVG: 1471200 829.399 2.49098 89.3463 2.49098 365.403 152.738 107.819 129.519 -1270.66 GPRESSAVG: 1471200 830.829 5.91647 93.2717 -12.5031 374.615 149.686 102.415 129.405 -1270.18 ENERGY: 1471200 6429.8921 12057.4380 4993.0518 261.6137 -113428.3196 945.0527 3.4413 0.0000 35007.6827 -53730.1473 306.7155 -88737.8300 -53546.6974 306.9292 -11951.3680 82.6732 453002.9272 -25.2860 -21.5799 LDB: ============= START OF LOAD BALANCING ============== 4867.07 LDB: ============== END OF LOAD BALANCING =============== 4867.07 SMD 1471300 -16.1957 -7.06507 -9.14198 0 0 -67.0538 PRESSURE: 1471300 -11343.3 76.9024 -15.7933 76.9024 -11769.1 28.6345 0.871169 5.46039 -13914.5 GPRESSURE: 1471300 470.47 85.9725 139.431 144.602 325.192 133.82 223.777 107.028 -1455.65 PRESSAVG: 1471300 696.071 1.21849 104.586 1.21849 430.978 262.965 123.758 241.803 -1159.97 GPRESSAVG: 1471300 697.222 2.60438 101.82 2.21351 431.123 262.004 120.094 256.02 -1148.97 ENERGY: 1471300 6417.4516 12155.5958 4985.8263 238.8424 -113685.2807 1168.2285 3.5081 0.0000 34986.3524 -53729.4755 306.5287 -88715.8279 -53543.0296 307.3996 -12342.2933 -219.9974 453386.3247 -10.9726 -6.8765 LDB: ============= START OF LOAD BALANCING ============== 4869.36 LDB: TIME 4869.36 LOAD: AVG 1.50646 MAX 1.54987 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2251 LDB: TIME 4869.36 LOAD: AVG 1.50646 MAX 1.54987 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2251 LDB: ============== END OF LOAD BALANCING =============== 4869.36 SMD 1471400 -16.3217 -7.40883 -9.2658 0 0 -24.3884 PRESSURE: 1471400 -11684.2 66.9851 -27.169 66.9851 -11985.7 237.39 -9.64882 222.641 -13885.7 GPRESSURE: 1471400 81.7644 -9.31936 250.236 -26.3395 516.734 257.236 30.2823 -95.8582 -1402.22 PRESSAVG: 1471400 711.506 42.1896 85.5173 42.1896 601.775 89.3933 102.485 71.4589 -1345.44 GPRESSAVG: 1471400 714.327 33.636 85.0088 51.0428 604.325 92.4176 109.411 60.4191 -1341.39 ENERGY: 1471400 6320.1672 12165.6754 4987.2804 235.6599 -113763.8633 1203.6747 4.1822 0.0000 35104.7101 -53742.5133 307.5656 -88847.2234 -53551.1187 307.5399 -12518.5328 -267.9061 453224.0260 -10.7187 -7.5801 SMD 1471500 -16.4765 -7.2469 -8.77631 0 0 -194.782 PRESSURE: 1471500 -10998 164.1 -134.554 164.1 -11400.7 -106.746 -113.853 -122.567 -13412.9 GPRESSURE: 1471500 1076.79 -174.299 -120.151 -40.0112 973.547 -130.556 6.80857 -42.8937 -980.127 PRESSAVG: 1471500 771.154 55.8472 23.9558 55.8472 545.104 201.945 43.5516 187.204 -1244 GPRESSAVG: 1471500 769.923 63.7147 28.129 46.7893 545.004 189.982 37.005 196.741 -1248.97 ENERGY: 1471500 6326.7886 12117.9402 4981.7395 249.7032 -114045.5176 1388.2791 3.5760 0.0000 35225.5920 -53751.8989 308.6247 -88977.4910 -53566.1238 307.7806 -11937.2013 356.7356 453940.7402 24.0857 21.9853 SMD 1471600 -16.109 -7.46234 -8.93296 0 0 -140.708 PRESSURE: 1471600 -11673 137.211 67.0878 137.211 -12016 134.988 90.3171 108.926 -13700.4 GPRESSURE: 1471600 776.161 -79.4313 116.139 57.396 632.882 243.861 153.199 -94.2346 -1398.52 PRESSAVG: 1471600 733.742 -22.1365 -7.09159 -22.1365 493.912 170.904 14.5414 149.535 -1218.97 GPRESSAVG: 1471600 732.595 -28.1787 -14.673 -5.51214 495.663 183.49 18.2564 138.019 -1221.5 ENERGY: 1471600 6349.6548 12170.0716 4995.3227 244.1738 -113868.8437 1280.3740 5.5830 0.0000 35024.8890 -53798.7749 306.8663 -88823.6639 -53610.1615 307.4903 -12463.1325 3.5061 454229.5956 2.8957 2.2515 SMD 1471700 -16.2153 -7.30507 -9.04751 0 0 -101.263 PRESSURE: 1471700 -11741.1 -20.1383 156.027 -20.1383 -12403.7 312.235 170.388 282.531 -13094.1 GPRESSURE: 1471700 728.766 -134.082 151.497 -212.366 354.591 290.889 31.2781 144.855 -1000 PRESSAVG: 1471700 607.551 17.0591 134.85 17.0591 587.186 260.653 153.313 232.972 -1113.66 GPRESSAVG: 1471700 609.196 31.2419 137 5.61335 590.435 253.497 151.642 235.534 -1117.8 ENERGY: 1471700 6352.2957 12284.5306 4936.8256 242.4881 -113881.5830 1282.4033 3.3807 0.0000 34945.4771 -53834.1819 306.1705 -88779.6590 -53647.5718 306.8666 -12412.9464 27.7856 453995.1765 27.0254 27.2766 SMD 1471800 -16.7113 -6.72557 -9.26783 0 0 -25.07 PRESSURE: 1471800 -11609.8 279.998 96.5959 279.998 -11983.4 169.925 106.917 156.873 -13314.4 GPRESSURE: 1471800 801.277 -2.99118 107.164 96.0013 528.033 -30.2349 144.314 202.706 -965.376 PRESSAVG: 1471800 721.403 -9.21328 83.8129 -9.21328 574.483 191.064 98.4366 170.622 -1254.89 GPRESSAVG: 1471800 716.938 -25.6047 86.7663 -10.4901 565.166 189.948 91.436 169.913 -1256.6 ENERGY: 1471800 6350.4510 12213.6753 4990.9766 254.4344 -113860.3610 1254.0515 2.5149 0.0000 34997.0536 -53797.2037 306.6224 -88794.2574 -53615.0665 306.8906 -12302.5574 121.3114 453765.3228 13.6658 8.5020 SMD 1471900 -16.7116 -6.5981 -9.51541 0 -0 60.5906 PRESSURE: 1471900 -11234.1 47.6924 385.128 47.6924 -11735.7 270.787 394.983 256.68 -13203.7 GPRESSURE: 1471900 718.959 -107.978 442.377 -138.973 600.522 144.009 387.811 320.564 -1149.32 PRESSAVG: 1471900 609.042 85.121 135.325 85.121 539.391 149.891 144.202 136.675 -1200.25 GPRESSAVG: 1471900 611.161 94.0544 130.766 91.907 537.451 152.858 138.37 146.309 -1206.93 ENERGY: 1471900 6359.7520 12129.7241 4986.2860 247.8637 -113831.2996 1322.1416 1.8918 0.0000 34986.6839 -53796.9565 306.5316 -88783.6404 -53612.2007 307.4168 -12057.8198 56.7220 453949.4280 -17.2710 -19.4406 SMD 1472000 -16.6653 -6.4731 -9.79451 0 -0 157.2 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1472000 -11535.4 -205.376 42.5316 -205.376 -11268.1 272.12 48.9861 266.512 -12805 GPRESSURE: 1472000 485.509 -110.257 33.5553 40.4583 656.868 291.837 112.457 254.132 -872.436 PRESSAVG: 1472000 603.585 27.414 158.188 27.414 545.08 245.329 165.496 231.68 -1125.47 GPRESSAVG: 1472000 604.217 32.6537 152.159 29.5028 549.944 248.728 176.901 222.582 -1114.15 TIMING: 1472000 CPU: 4877.71, 0.022845/step Wall: 4877.71, 0.022845/step, 36.7233 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1472000 6354.8538 12216.4574 5015.1378 237.0750 -113729.8633 1115.6127 1.2835 0.0000 35013.5980 -53775.8450 306.7674 -88789.4431 -53590.3507 306.8508 -11869.4761 89.9805 453101.3769 7.7301 13.3368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1472000 WRITING COORDINATES TO DCD FILE AT STEP 1472000 WRITING COORDINATES TO RESTART FILE AT STEP 1472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1472000 FINISHED WRITING RESTART VELOCITIES SMD 1472100 -16.9574 -6.60787 -9.67529 0 -0 115.434 PRESSURE: 1472100 -11627.1 15.4084 -127.147 15.4084 -12314.9 162.846 -115.243 166.92 -13107.6 GPRESSURE: 1472100 441.652 22.4532 -1.81935 34.0156 -68.4556 126.239 42.9409 216.22 -1164.79 PRESSAVG: 1472100 693.589 -88.7477 10.0093 -88.7477 532.982 234.49 17.6383 233.6 -1254.92 GPRESSAVG: 1472100 696.496 -85.4001 8.80375 -88.0305 531.596 237.027 19.4159 227.506 -1251.12 ENERGY: 1472100 6344.0003 12255.7096 5031.5489 230.0555 -113500.7329 1006.1070 3.0005 0.0000 34986.9907 -53643.3204 306.5343 -88630.3111 -53459.6617 307.7683 -12349.8541 -263.8650 453538.3203 -9.4512 -7.6775 SMD 1472200 -17.2596 -6.58685 -9.21943 0 0 -43.2742 PRESSURE: 1472200 -10803.7 -672.185 13.2225 -672.185 -11874.8 661.462 25.4265 661.478 -13112.3 GPRESSURE: 1472200 1194.54 -381.648 123.768 -370.003 778.946 633.524 53.9363 471.659 -753.462 PRESSAVG: 1472200 651.389 -106.268 56.4904 -106.268 516.071 280.62 68.1622 286.047 -1266.48 GPRESSAVG: 1472200 654.391 -116.033 62.5847 -112.965 521.379 266.569 64.8458 287.738 -1265.53 ENERGY: 1472200 6278.0983 12357.3225 5071.3801 255.8352 -114105.8026 1426.9644 3.9139 0.0000 35057.4051 -53654.8831 307.1512 -88712.2882 -53463.4440 307.8909 -11930.2648 406.6762 451668.1715 -33.0051 -29.9202 SMD 1472300 -16.727 -6.92211 -9.49606 0 -0 52.4761 PRESSURE: 1472300 -11389.2 -303.268 185.447 -303.268 -12310.3 641.744 184.494 642.601 -13812.6 GPRESSURE: 1472300 671.101 35.9088 207.212 -174.645 173.396 398.656 325.901 452.405 -1317.03 PRESSAVG: 1472300 796.437 -139.938 26.0658 -139.938 481.928 297.412 32.4354 297.904 -1241.12 GPRESSAVG: 1472300 799.602 -141.278 22.342 -126.585 474.407 299.484 40.4603 300.123 -1241.46 ENERGY: 1472300 6342.2712 12279.6468 5001.2506 254.4920 -113609.2455 1091.0232 2.6465 0.0000 34984.7518 -53653.1634 306.5146 -88637.9152 -53473.1725 308.4344 -12504.0506 -157.5115 453907.6883 12.4153 10.8487 SMD 1472400 -16.1291 -6.53446 -9.87952 0 -0 185.342 PRESSURE: 1472400 -12389.4 35.0291 68.542 35.0291 -12376.6 322.84 66.9528 297.537 -14144.1 GPRESSURE: 1472400 204.258 33.5257 240.34 -45.3781 286.859 308.147 330.235 90.3766 -1737.27 PRESSAVG: 1472400 709.838 -91.0134 -36.0974 -91.0134 402.368 205.985 -38.2556 191.767 -1195.18 GPRESSAVG: 1472400 706.753 -86.3077 -30.074 -99.5314 404.778 214.048 -36.8899 197.767 -1198.79 ENERGY: 1472400 6373.1113 12168.6039 4978.2242 230.5312 -113477.9462 1165.7662 2.3139 0.0000 34959.0491 -53600.3464 306.2894 -88559.3955 -53413.4117 307.5597 -12970.0431 -415.3841 455025.2312 -27.6570 -29.0846 SMD 1472500 -16.0948 -6.37401 -10.1189 0 -0 268.167 PRESSURE: 1472500 -11304.3 -301.885 -14.0387 -301.885 -11400.6 508.409 -10.768 472.566 -13388.5 GPRESSURE: 1472500 956.607 -223.23 143.847 -314.628 1242.16 267.599 -4.29078 231.098 -843.046 PRESSAVG: 1472500 657.881 33.9086 -8.30575 33.9086 482.434 231.195 -8.80341 202.01 -1098.64 GPRESSAVG: 1472500 649.578 25.5544 -0.72806 32.3059 483.359 220.85 -21.8224 205.405 -1105.25 ENERGY: 1472500 6374.3953 12273.0475 4991.8579 242.7554 -113829.2606 1541.3796 4.0064 0.0000 34726.6649 -53675.1536 304.2534 -88401.8185 -53501.5390 306.9407 -12031.1139 451.9064 454131.6660 13.8911 9.2280 SMD 1472600 -16.038 -6.51642 -10.2777 0 -0 322.958 PRESSURE: 1472600 -11938.2 -88.0602 -35.9544 -88.0602 -12053.2 17.9337 -36.9517 -9.59492 -13625.1 GPRESSURE: 1472600 274.525 248.76 41.3322 54.3321 243.985 -123.404 120.388 -138.967 -1383.52 PRESSAVG: 1472600 641.392 -96.2584 -38.4141 -96.2584 481.361 148.145 -37.485 117.545 -1153.01 GPRESSAVG: 1472600 637.944 -90.2241 -51.5526 -99.6178 470.982 144.401 -22.2941 115.61 -1149.03 ENERGY: 1472600 6356.9432 12081.6336 4996.4851 245.1960 -113503.9582 1144.1998 2.8370 0.0000 35064.7698 -53611.8937 307.2157 -88676.6635 -53429.5931 306.9464 -12538.8203 -288.3366 455150.2934 -10.0841 -13.3684 SMD 1472700 -16.5422 -6.83936 -10.043 0 -0 241.077 PRESSURE: 1472700 -10835.2 75.9294 -176.385 75.9294 -11038 627.123 -182.785 606.57 -13030.6 GPRESSURE: 1472700 1058.11 -63.7185 104.266 26.2966 933.524 540.353 85.4966 415.633 -908.22 PRESSAVG: 1472700 633.166 -11.8644 9.07334 -11.8644 518.613 97.1562 6.19841 71.0245 -1198.75 GPRESSAVG: 1472700 632.767 -6.31978 10.8359 -18.262 529.91 105.109 0.244709 68.0814 -1201.08 ENERGY: 1472700 6325.3404 12146.9583 5005.9766 245.6269 -113963.1100 1495.9750 3.3756 0.0000 35074.6570 -53665.2003 307.3023 -88739.8572 -53481.3462 307.5626 -11634.6135 361.1387 454474.0559 -15.6583 -12.8007 SMD 1472800 -16.6866 -6.75746 -9.78836 0 -0 152.282 PRESSURE: 1472800 -11556.8 59.5764 219.73 59.5764 -11941.6 305.191 226.561 290.774 -13032.7 GPRESSURE: 1472800 512.909 15.7977 62.4778 40.8697 532.551 309.825 54.5754 403.546 -1112.37 PRESSAVG: 1472800 688.954 -40.9291 -0.377743 -40.9291 536.99 213.329 1.0062 198.608 -1265.19 GPRESSAVG: 1472800 695.144 -59.0807 4.71082 -36.1826 538.405 222.567 -0.250328 192.927 -1256.01 ENERGY: 1472800 6313.5049 12137.0631 5037.9907 273.1893 -113748.0304 1210.2897 3.9846 0.0000 34986.0803 -53785.9279 306.5263 -88772.0082 -53602.7142 307.2125 -12177.0335 -22.3035 455875.2910 -13.0809 -7.4853 SMD 1472900 -16.6372 -7.29776 -9.96809 0 -0 214.375 PRESSURE: 1472900 -10888.1 -12.2328 288.614 -12.2328 -11779.8 195.835 285.024 188.889 -13015 GPRESSURE: 1472900 1104.95 63.9083 200.387 47.1266 742.593 267.408 231.888 -180.596 -996.602 PRESSAVG: 1472900 617.893 -110.741 19.4179 -110.741 545.215 219.851 21.0586 208.604 -1265.66 GPRESSAVG: 1472900 623.266 -98.2832 19.7719 -104.635 543.99 209.017 20.7829 208.848 -1269.93 ENERGY: 1472900 6392.5631 12277.7053 5030.6732 243.9155 -113804.8999 1188.2917 2.0523 0.0000 34920.8408 -53748.8581 305.9547 -88669.6989 -53570.9550 307.0447 -11894.2756 283.6465 455273.2179 -34.1845 -34.2253 SMD 1473000 -16.6625 -7.29368 -9.2927 0 0 -20.6003 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1473000 -11808 -424.715 -224.677 -424.715 -11765 385.773 -215.191 378.386 -13418.2 GPRESSURE: 1473000 571.036 -228.784 -139.647 -82.0846 622.822 237.637 -152.713 187.941 -1331.06 PRESSAVG: 1473000 635.724 -106.14 31.8859 -106.14 593.25 152.804 32.5297 145.396 -1128.71 GPRESSAVG: 1473000 636.317 -108.912 29.4402 -109.036 589.456 147.862 38.6663 151.902 -1126.86 TIMING: 1473000 CPU: 4900.62, 0.0229067/step Wall: 4900.62, 0.0229067/step, 36.8162 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1473000 6329.7986 12133.2888 5013.6114 242.8815 -113810.8234 1327.5864 2.1271 0.0000 35076.8313 -53684.6983 307.3214 -88761.5296 -53498.4362 307.0175 -12330.3921 -45.7328 455531.9361 33.4223 32.9698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1473000 WRITING COORDINATES TO DCD FILE AT STEP 1473000 WRITING COORDINATES TO RESTART FILE AT STEP 1473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1473000 FINISHED WRITING RESTART VELOCITIES SMD 1473100 -16.1878 -7.35412 -9.13266 0 0 -76.5438 PRESSURE: 1473100 -11379.8 -451.316 -61.8052 -451.316 -12081.5 -95.933 -53.4914 -108.706 -12863 GPRESSURE: 1473100 685.145 -365.5 -68.9251 -283.465 326.245 -65.7761 137.06 -63.958 -840.661 PRESSAVG: 1473100 587.382 -141.403 42.7572 -141.403 530.166 45.9356 54.1871 34.6959 -1144.66 GPRESSAVG: 1473100 588.591 -140.538 51.3906 -142.834 529.203 60.7808 43.6157 34.2343 -1152.05 ENERGY: 1473100 6404.7064 12126.2115 5013.0014 239.7120 -113313.4802 1079.6544 2.6624 0.0000 34880.8964 -53566.6357 305.6047 -88447.5322 -53389.4049 307.3558 -12108.1155 56.9097 456033.1771 -9.0387 -11.4185 SMD 1473200 -16.1145 -6.92316 -9.16544 0 0 -65.5056 PRESSURE: 1473200 -11167.5 -378.152 -105.356 -378.152 -11784.5 229.838 -94.1494 211.95 -13636.8 GPRESSURE: 1473200 926.157 -222.98 71.5493 -323.441 589.803 99.5857 115.823 53.9319 -1255.48 PRESSAVG: 1473200 711.331 -119.14 6.43083 -119.14 460.86 72.889 16.5625 55.9232 -1168.47 GPRESSAVG: 1473200 707.95 -121.217 2.98932 -114.915 464.541 67.12 18.7671 54.2071 -1163.09 ENERGY: 1473200 6364.7374 12187.3342 4973.4077 249.4522 -113650.2157 1277.9683 2.5521 0.0000 35125.1414 -53469.6224 307.7446 -88594.7638 -53279.3336 307.9478 -12196.2761 86.8273 455602.6258 1.2415 3.1341 SMD 1473300 -16.3337 -6.68799 -9.55607 0 -0 69.8521 PRESSURE: 1473300 -11500.9 -159.245 256.699 -159.245 -11897.8 -215.686 264.835 -220.036 -13152.4 GPRESSURE: 1473300 740.007 -110.069 161.52 85.1352 407.931 -261.572 260.78 -241.001 -1010.28 PRESSAVG: 1473300 622.147 -140.661 -46.1622 -140.661 545.03 80.7836 -36.8579 66.8152 -1166.99 GPRESSAVG: 1473300 617.372 -138.506 -45.5523 -141.018 545.364 71.9917 -45.1803 64.5376 -1168.18 ENERGY: 1473300 6416.8088 12233.2448 5013.5725 246.5357 -113473.7818 1184.4684 2.4922 0.0000 34924.6491 -53452.0104 305.9881 -88376.6595 -53267.2215 308.5246 -12183.7015 45.8867 454987.3860 0.0632 -1.8161 SMD 1473400 -16.0901 -6.95377 -9.55543 0 -0 69.2803 PRESSURE: 1473400 -11924.1 -131.289 -230.966 -131.289 -11748.2 -109.324 -229.941 -109.369 -13343.9 GPRESSURE: 1473400 311.762 88.788 -85.9326 -83.3616 333.446 -92.662 -175.366 -196.454 -1393.25 PRESSAVG: 1473400 602.461 -37.8925 17.7822 -37.8925 443.506 84.8156 22.173 83.8934 -1028.79 GPRESSAVG: 1473400 612.241 -35.1893 7.69312 -43.698 435.838 94.6781 35.5573 87.8258 -1031.02 ENERGY: 1473400 6321.1285 12346.2908 4985.5866 252.6828 -113378.6564 1167.2334 3.5544 0.0000 34881.1849 -53420.9950 305.6072 -88302.1799 -53227.4203 307.4304 -12338.7335 -249.3486 455100.8288 5.7242 5.6847 SMD 1473500 -16.1405 -6.84072 -9.81042 0 -0 157.514 PRESSURE: 1473500 -11861.9 62.1004 194.671 62.1004 -12143.3 166.329 197.119 153.464 -13279.5 GPRESSURE: 1473500 401.566 68.8486 165.521 79.1282 159.982 -75.8476 194.732 128.238 -1099.39 PRESSAVG: 1473500 545.813 6.8404 31.5141 6.8404 485.41 80.2767 33.6775 74.4889 -1077 GPRESSAVG: 1473500 553.074 4.12797 33.7767 19.2827 485.507 67.7664 30.4462 87.5273 -1072.71 ENERGY: 1473500 6272.8383 12093.1023 5003.9344 255.2325 -113675.0012 1309.0739 4.2256 0.0000 35359.4704 -53377.1239 309.7977 -88736.5943 -53188.6003 308.3035 -12428.2129 -179.2795 454969.5228 -15.2607 -11.3777 SMD 1473600 -16.217 -7.01585 -9.71928 0 -0 125.508 PRESSURE: 1473600 -11691.5 -178.1 81.941 -178.1 -11685.8 274.688 86.5885 254.462 -12714.7 GPRESSURE: 1473600 860.703 -168.979 113.468 -148.651 660.834 173.267 -99.8919 276.717 -814.908 PRESSAVG: 1473600 488.783 -63.0892 41.5069 -63.0892 567.861 -2.22705 48.2371 -20.5298 -1090.04 GPRESSAVG: 1473600 487.477 -66.3091 40.9258 -80.4566 567.649 8.57404 46.8931 -29.6614 -1084.32 ENERGY: 1473600 6380.4104 12177.1532 5086.6934 236.4284 -114097.8954 1625.4248 5.0108 0.0000 35271.8032 -53314.9712 309.0296 -88586.7744 -53126.1256 308.7178 -12030.6628 235.5430 454379.2481 -11.1320 -9.7320 SMD 1473700 -16.3374 -7.08943 -9.50352 0 -0 50.2069 PRESSURE: 1473700 -12351.3 45.0223 -178.505 45.0223 -12043.3 125.471 -171.81 101.076 -12801.6 GPRESSURE: 1473700 309.327 -7.80976 -103.413 181.224 372.193 -11.2018 -211.73 57.1333 -855.646 PRESSAVG: 1473700 553.604 -13.9807 9.57392 -13.9807 567.303 -7.62585 14.6371 -27.7954 -1088.84 GPRESSAVG: 1473700 548.57 -17.8027 8.90806 -5.42985 576.043 -3.04132 23.1689 -32.4539 -1100.72 ENERGY: 1473700 6316.6728 12252.2966 5040.1907 246.6612 -113613.9247 1195.2654 4.8208 0.0000 35251.6176 -53306.3998 308.8527 -88558.0174 -53118.4515 309.1909 -12398.7334 -58.0418 454884.1665 10.6895 7.9653 SMD 1473800 -16.8334 -6.92725 -9.59362 0 -0 81.1573 PRESSURE: 1473800 -12067.6 -532.497 189.539 -532.497 -11706.1 13.2924 197.694 -8.56276 -13644.8 GPRESSURE: 1473800 552.827 -282.145 79.5352 -381.075 795.167 -34.1031 77.6569 -2.79586 -1095.84 PRESSAVG: 1473800 503.853 -64.4581 126.159 -64.4581 502.009 16.2884 132.236 -4.64441 -989.645 GPRESSAVG: 1473800 508.093 -51.7506 136.511 -64.4081 502.646 7.01847 121.525 -5.87866 -992.782 ENERGY: 1473800 6350.3520 12246.8498 5013.4544 263.5387 -113713.4940 1316.1129 6.7917 0.0000 35243.1706 -53273.2239 308.7787 -88516.3945 -53088.3539 308.7501 -12472.8525 84.0504 454973.3611 5.4058 5.9858 SMD 1473900 -16.7674 -6.97795 -9.71671 0 -0 123.573 PRESSURE: 1473900 -11797.2 -220.522 453.77 -220.522 -11762.2 -103.543 455.632 -117.523 -13124 GPRESSURE: 1473900 720.759 -318.404 318.454 -342.791 775.255 -12.2722 194.467 -0.767296 -664.779 PRESSAVG: 1473900 687.826 -212.274 136.985 -212.274 450.541 27.5762 140.609 11.5482 -1176.51 GPRESSAVG: 1473900 679.073 -214.997 133.721 -214.579 442.463 27.8374 139.617 4.47734 -1169.87 ENERGY: 1473900 6383.2436 12387.6595 4970.1873 229.5028 -113546.0880 1282.5162 3.9445 0.0000 34986.8093 -53302.2248 306.5327 -88289.0342 -53117.1624 308.9374 -12227.8300 277.0782 455169.1722 -12.7143 -16.1102 SMD 1474000 -16.8172 -7.07378 -9.65501 0 -0 101.789 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1474000 -11337 -412.181 -186.414 -412.181 -11625.6 -105.836 -182.516 -128.383 -13364.9 GPRESSURE: 1474000 857.796 -374.896 -151.094 -486.164 681.638 -9.95059 4.44213 -142.804 -1125.4 PRESSAVG: 1474000 655.082 -111.748 118.842 -111.748 582.357 -79.5262 123.156 -96.1986 -1161.08 GPRESSAVG: 1474000 645.629 -111 126.812 -115.037 589.66 -77.7445 133.279 -79.8611 -1161.35 TIMING: 1474000 CPU: 4923.49, 0.0228674/step Wall: 4923.49, 0.0228674/step, 36.7466 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1474000 6449.3031 12188.3385 4976.8684 241.6300 -113513.4912 1392.1040 3.2263 0.0000 34946.2702 -53315.7507 306.1775 -88262.0209 -53134.6355 307.9768 -12109.1463 138.0117 455803.0455 25.4537 24.6457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1474000 WRITING COORDINATES TO DCD FILE AT STEP 1474000 WRITING COORDINATES TO RESTART FILE AT STEP 1474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1474000 FINISHED WRITING RESTART VELOCITIES SMD 1474100 -16.6552 -7.09026 -9.44107 0 -0 27.1221 PRESSURE: 1474100 -11476.7 30.3931 -4.70724 30.3931 -11587.9 337.683 5.91276 296.916 -13273.3 GPRESSURE: 1474100 746.372 43.5873 -6.41205 -35.6764 809.818 39.3676 -246.581 218.976 -863.926 PRESSAVG: 1474100 641.826 -120.262 84.2601 -120.262 470.768 67.6903 95.6845 34.6536 -1162.96 GPRESSAVG: 1474100 645.034 -123.894 74.5013 -110.558 463.895 64.5995 97.7813 30.013 -1162.96 ENERGY: 1474100 6398.8771 12177.7069 4992.5451 250.9408 -113846.4851 1372.4990 6.0899 0.0000 35297.6766 -53350.1496 309.2563 -88647.8262 -53156.0185 308.2159 -12112.6393 230.7547 455760.4002 -16.7873 -18.0117 SMD 1474200 -16.1732 -7.35938 -9.35692 0 0 -2.46084 PRESSURE: 1474200 -11717.9 -66.691 205.195 -66.691 -11830.6 309.007 216.053 272.729 -13337.3 GPRESSURE: 1474200 554.209 -195.038 160.276 -347.966 327.833 137.212 180.332 97.7674 -1257.91 PRESSAVG: 1474200 586.003 -8.5207 96.6209 -8.5207 482.896 93.4504 107.666 53.2916 -1060.93 GPRESSAVG: 1474200 588.539 -8.91035 106.096 -8.4597 483.115 102.833 98.5047 41.1891 -1058.37 ENERGY: 1474200 6355.3329 12211.8538 5022.1599 250.7404 -113573.5349 1230.7761 5.0371 0.0000 35210.2399 -53287.3947 308.4902 -88497.6347 -53095.4444 308.8168 -12295.2489 -125.2882 456341.0950 2.6558 4.4293 SMD 1474300 -16.257 -6.89139 -9.18592 0 0 -62.2099 PRESSURE: 1474300 -11590.7 -134.774 185.912 -134.774 -11769.4 81.7827 194.954 54.631 -13336.2 GPRESSURE: 1474300 502.981 -123.479 206.748 -138.741 287.706 35.4577 25.5331 153.465 -1373.97 PRESSAVG: 1474300 570.792 -75.7425 116.633 -75.7425 527.326 198.18 125.069 168.049 -1078.43 GPRESSAVG: 1474300 568.009 -61.9645 102.402 -69.0963 528.91 190.078 137.481 191.374 -1088.94 ENERGY: 1474300 6344.3748 12339.4854 5011.9887 257.5454 -113716.2003 1239.0044 4.2075 0.0000 35282.8447 -53236.7494 309.1263 -88519.5941 -53049.5759 308.7020 -12232.0966 -194.4269 455307.8562 6.5614 2.6606 SMD 1474400 -16.186 -6.94894 -9.59566 0 -0 79.7834 PRESSURE: 1474400 -11587.1 26.9556 205.542 26.9556 -11169.9 269.924 215.924 241.546 -13610.5 GPRESSURE: 1474400 591.749 173.84 47.7627 24.5212 862.994 215.858 285.313 165.155 -1322.34 PRESSAVG: 1474400 573.475 -39.69 71.4058 -39.69 708.82 154.513 80.6805 123.928 -1255.19 GPRESSAVG: 1474400 579.966 -45.9816 65.1151 -44.5354 713.379 153.985 70.458 110.551 -1248.27 ENERGY: 1474400 6446.9131 12373.8901 4939.3194 239.7897 -113808.8784 1407.8034 4.9559 0.0000 35232.1998 -53164.0069 308.6826 -88396.2067 -52985.6434 309.6747 -12122.5055 44.1333 454942.5059 9.0361 15.0238 SMD 1474500 -16.3276 -7.26909 -9.33218 0 0 -12.0954 PRESSURE: 1474500 -11903.5 -12.6895 13.2035 -12.6895 -11699.2 211 27.5804 178.621 -13069 GPRESSURE: 1474500 399.391 84.8706 94.182 118.154 308.66 158.422 35.4215 176.253 -1039.94 PRESSAVG: 1474500 476.126 -42.4585 -8.85063 -42.4585 686.092 -3.57011 3.95612 -32.6163 -1159.19 GPRESSAVG: 1474500 475.278 -44.8298 1.27032 -43.3575 680.408 -9.79423 7.74704 -38.9768 -1150.96 ENERGY: 1474500 6399.0723 12305.6345 5051.2183 256.2443 -113549.8074 1174.4689 4.6870 0.0000 35235.2968 -53123.1853 308.7098 -88358.4821 -52937.8543 309.6703 -12223.9139 -110.6280 455906.0164 1.0102 1.5746 SMD 1474600 -16.861 -6.88066 -9.24355 0 0 -43.2317 PRESSURE: 1474600 -12451.2 -150.496 229.96 -150.496 -11649.5 -33.6183 248.947 -71.9669 -12613.6 GPRESSURE: 1474600 365.48 -171.745 174.282 -60.914 573.106 28.429 67.743 100.554 -675.206 PRESSAVG: 1474600 567.354 6.50058 52.308 6.50058 660.438 44.6277 67.2688 10.4757 -1180.03 GPRESSAVG: 1474600 569.394 2.14088 64.2488 -2.26659 656.119 52.4185 61.4722 20.9646 -1181.99 ENERGY: 1474600 6358.2511 12285.7839 5016.1811 253.6920 -113838.3159 1363.3873 4.6368 0.0000 35319.1849 -53237.1988 309.4447 -88556.3837 -53053.8575 309.1542 -12238.0677 87.7933 455398.0224 15.9191 14.5061 SMD 1474700 -16.6578 -6.64375 -9.64594 0 -0 96.209 PRESSURE: 1474700 -12337.1 -299.546 -20.1121 -299.546 -11869.5 -27.6848 -5.96706 -61.1197 -13217.1 GPRESSURE: 1474700 311.289 -65.9127 72.8902 -124.683 355.111 -77.5406 -181.843 -21.1734 -880.562 PRESSAVG: 1474700 607.692 32.8657 43.375 32.8657 552.649 14.4376 57.4286 -18.837 -1111.75 GPRESSAVG: 1474700 602.921 47.9592 35.9754 31.5188 556.952 15.0571 66.1059 -24.1881 -1116.84 ENERGY: 1474700 6462.1940 12425.4229 4962.9347 266.8383 -113694.7178 1326.5819 4.2366 0.0000 34996.5927 -53249.9166 306.6184 -88246.5093 -53070.6372 308.9951 -12474.5527 -71.3873 454787.0033 16.1954 14.3460 SMD 1474800 -16.6007 -6.62075 -9.91591 0 -0 189.647 PRESSURE: 1474800 -11971.9 82.2761 51.1412 82.2761 -11387.2 503.138 64.1933 479.8 -13346.7 GPRESSURE: 1474800 605.748 -59.1606 72.7641 185.051 589.91 242.542 -60.369 341.128 -1416.64 PRESSAVG: 1474800 502.398 88.0083 122.904 88.0083 665.391 18.0058 135.4 -10.1877 -1162.16 GPRESSAVG: 1474800 500.544 77.1138 121.934 93.4829 660.198 20.2893 131.618 -16.6409 -1160.4 ENERGY: 1474800 6481.1132 12267.6631 4987.9913 244.6965 -113564.5360 1236.7862 4.1116 0.0000 35087.5567 -53254.6173 307.4153 -88342.1741 -53076.0172 308.8389 -12235.2716 -73.6600 455138.8583 1.8756 0.1144 SMD 1474900 -16.6813 -6.33312 -9.92205 0 -0 191.433 PRESSURE: 1474900 -11437.5 206.932 193.687 206.932 -11319 66.4922 207.102 38.0629 -12764.3 GPRESSURE: 1474900 718.912 188.459 124.037 136.949 546.184 70.287 253.681 -9.56944 -918.437 PRESSAVG: 1474900 643.822 22.2398 49.8423 22.2398 592.61 95.6401 62.679 69.9229 -1230.04 GPRESSAVG: 1474900 645.654 18.7858 45.2169 19.2365 590.921 90.9937 56.6664 74.9294 -1225.39 ENERGY: 1474900 6386.4027 12247.4305 5075.3934 259.7310 -113561.9194 1286.9226 3.9791 0.0000 35073.0118 -53229.0483 307.2879 -88302.0601 -53049.0588 308.0031 -11840.2791 115.5531 456102.1441 2.1290 3.7299 SMD 1475000 -17.0377 -6.80259 -9.67242 0 -0 104.364 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1475000 -12214.3 -148.768 65.6876 -148.768 -11109.9 401.419 69.0595 371.029 -13111.2 GPRESSURE: 1475000 390.844 8.29143 69.689 -85.1364 770.345 169.826 -60.2076 169.835 -928.253 PRESSAVG: 1475000 440.298 6.21712 36.6639 6.21712 642.54 62.1078 45.7184 32.8861 -1108.02 GPRESSAVG: 1475000 447.265 2.78384 32.7471 14.1023 648.565 63.5094 46.5331 46.0117 -1099.93 TIMING: 1475000 CPU: 4946.4, 0.0229159/step Wall: 4946.4, 0.0229159/step, 36.8182 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1475000 6467.2695 12273.9816 5049.5136 236.4055 -113756.1274 1367.5111 3.2145 0.0000 35193.7819 -53164.4496 308.3460 -88358.2315 -52987.1927 308.6561 -12145.1635 77.6455 455097.0796 -8.3929 -1.3668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1475000 WRITING COORDINATES TO DCD FILE AT STEP 1475000 WRITING COORDINATES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART VELOCITIES SMD 1475100 -17.1283 -6.69569 -9.42512 0 -0 18.1061 PRESSURE: 1475100 -12308.9 -59.5512 29.3854 -59.5512 -11809.9 -4.36517 42.6346 -26.6796 -13251.2 GPRESSURE: 1475100 379.301 -18.5838 7.70452 59.9929 567.66 -101.8 79.2664 -262.932 -1190.39 PRESSAVG: 1475100 503.572 30.846 59.8913 30.846 708.874 116.656 69.1938 85.77 -1236.37 GPRESSAVG: 1475100 513.467 32.6737 70.4947 26.8058 709.531 130.076 73.9898 74.8712 -1253.32 ENERGY: 1475100 6404.4685 12245.0742 5082.1409 240.1927 -114036.2299 1388.5502 3.2607 0.0000 35348.4661 -53324.0766 309.7013 -88672.5427 -53139.1482 308.9696 -12456.6312 -81.1421 454608.1296 -7.9744 -10.1087 SMD 1475200 -17.0727 -6.68185 -9.8804 0 -0 175.921 PRESSURE: 1475200 -12211.2 -216.669 616.312 -216.669 -11092.6 163.781 626.49 130.169 -13867.1 GPRESSURE: 1475200 316.472 -24.7142 375.94 -282.925 814.768 144.473 389.746 22.8936 -1439.51 PRESSAVG: 1475200 496.951 115.442 142.836 115.442 668.128 108.92 155.248 80.5812 -1149.38 GPRESSAVG: 1475200 483.588 108.779 131.097 122.168 653.294 103.051 158.435 75.6718 -1144.57 ENERGY: 1475200 6388.3651 12237.3736 5083.3334 254.1391 -113776.9495 1270.3146 4.2920 0.0000 35248.6730 -53290.4588 308.8269 -88539.1317 -53102.8117 308.8456 -12390.3067 -102.7585 455488.2575 5.2344 -2.5624 LDB: ============= START OF LOAD BALANCING ============== 4958.62 LDB: ============== END OF LOAD BALANCING =============== 4958.62 SMD 1475300 -16.8735 -6.78237 -9.98089 0 -0 210.483 PRESSURE: 1475300 -11944.8 -132.221 552.568 -132.221 -11427.9 -33.9292 564.377 -75.8673 -13698.7 GPRESSURE: 1475300 653.388 -125.301 220.915 -179.934 701.598 129.603 358.097 163.051 -1379.34 PRESSAVG: 1475300 575.586 30.6099 142.073 30.6099 805.572 0.280463 152.785 -36.4394 -1258.89 GPRESSAVG: 1475300 575.892 30.965 151.118 26.8368 813.625 -5.04777 146.807 -21.1625 -1261.56 ENERGY: 1475300 6353.9393 12409.2998 5033.1652 263.5387 -113467.8050 1247.4835 5.8336 0.0000 34894.9939 -53259.5512 305.7282 -88154.5451 -53078.6643 308.3203 -12357.1277 -8.1170 454933.8791 40.7571 42.6529 LDB: ============= START OF LOAD BALANCING ============== 4960.92 LDB: TIME 4960.93 LOAD: AVG 1.51235 MAX 1.56338 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23127 LDB: TIME 4960.93 LOAD: AVG 1.51235 MAX 1.56338 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23127 LDB: ============== END OF LOAD BALANCING =============== 4960.93 SMD 1475400 -17.2413 -6.55317 -9.45584 0 -0 27.7362 PRESSURE: 1475400 -12098.6 271.026 -20.8969 271.026 -11504.2 186.297 -6.39153 160.339 -13197.9 GPRESSURE: 1475400 411.75 183.496 -47.8664 254.059 800.892 209.648 35.9508 120.236 -1045.08 PRESSAVG: 1475400 523.728 -4.84068 50.7075 -4.84068 640.774 90.648 63.9428 56.3784 -1252.76 GPRESSAVG: 1475400 518.23 1.24533 47.7823 -18.6047 646.279 90.5534 68.8034 60.1986 -1253.59 ENERGY: 1475400 6340.8930 12243.1575 5007.1688 256.2003 -113623.7840 1160.0022 3.4168 0.0000 35379.5250 -53233.4204 309.9734 -88612.9454 -53052.0669 308.4393 -12266.8899 55.8545 454869.1166 -29.4177 -29.6935 SMD 1475500 -17.318 -6.19948 -9.03404 0 0 -119.142 PRESSURE: 1475500 -12101.1 367.68 -14.6801 367.68 -11854.1 31.3681 2.79118 9.79153 -13155.8 GPRESSURE: 1475500 243.824 306.501 104.771 125.351 479.493 -47.9324 210.035 33.8576 -1114.92 PRESSAVG: 1475500 469.249 25.8958 188.348 25.8958 681.947 71.7063 204.921 49.1977 -1139.65 GPRESSAVG: 1475500 473.331 26.5897 188.415 39.0628 679.435 75.6753 207.463 34.7819 -1154.18 ENERGY: 1475500 6415.9363 12281.7316 5010.5806 230.3995 -113253.5481 984.1436 2.1436 0.0000 35132.7002 -53195.9127 307.8109 -88328.6129 -53014.9490 308.4211 -12370.3218 -130.5335 455221.6099 3.8491 -0.4723 SMD 1475600 -17.6271 -6.40945 -9.45293 0 -0 26.0318 PRESSURE: 1475600 -11932.4 13.0518 -101.818 13.0518 -11542.7 33.3821 -87.031 3.55691 -13484.4 GPRESSURE: 1475600 53.6922 -87.0704 -28.5918 -204.522 543.549 -2.59168 -129.77 -21.8826 -1362.05 PRESSAVG: 1475600 497.06 89.1896 194.703 89.1896 631.611 -35.3 209.705 -60.3609 -1197.02 GPRESSAVG: 1475600 496.186 96.5531 195.804 77.1844 631.905 -34.026 202.583 -51.2874 -1185.25 ENERGY: 1475600 6401.5195 12289.7459 4997.1183 247.2098 -113464.1759 1156.6796 3.5109 0.0000 35229.7247 -53138.6671 308.6609 -88368.3918 -52957.3302 308.4836 -12319.8189 -254.9366 455044.0763 -22.7817 -19.0518 SMD 1475700 -16.8085 -6.57064 -9.37692 0 0 -0.721371 PRESSURE: 1475700 -11049.4 281.712 310.996 281.712 -11283 109.374 322.641 72.9702 -12057.7 GPRESSURE: 1475700 1026.02 89.7128 259.55 87.4159 994.044 -91.0024 349.421 -161.485 -392.55 PRESSAVG: 1475700 589.718 -2.47825 123.843 -2.47825 600.167 99.2904 137.873 67.6401 -1171.76 GPRESSAVG: 1475700 596.066 -11.0712 123.167 14.0777 603.858 94.3072 131.024 61.4182 -1168.05 ENERGY: 1475700 6338.0439 12331.9870 4999.4662 255.9258 -113509.7262 1318.5104 4.0115 0.0000 35198.8102 -53062.9713 308.3901 -88261.7815 -52872.2498 309.0407 -11463.4091 542.5048 455421.0451 6.0424 10.6250 SMD 1475800 -16.3999 -6.72489 -9.5971 0 -0 75.4186 PRESSURE: 1475800 -11812.6 168.455 109.947 168.455 -11908.1 426.329 120.433 389.198 -13195.4 GPRESSURE: 1475800 449.824 170.319 -55.6179 7.51712 461.539 269.265 172.903 184.728 -1382.59 PRESSAVG: 1475800 515.201 25.384 191.88 25.384 492.631 91.1406 202.523 56.1192 -1118.81 GPRESSAVG: 1475800 519.46 32.2593 188.405 24.1824 488.585 90.6185 214.606 52.228 -1121.69 ENERGY: 1475800 6402.8565 12182.7149 4991.7311 247.9393 -113485.9898 1195.8932 5.7415 0.0000 35338.2937 -53120.8196 309.6122 -88459.1133 -52935.7464 309.1780 -12305.3889 -157.0758 455674.8762 -36.9911 -37.8816 SMD 1475900 -16.8525 -6.76313 -9.89658 0 -0 179.111 PRESSURE: 1475900 -12131.5 153.846 472.198 153.846 -11974.5 261.415 479.285 232.247 -13499.5 GPRESSURE: 1475900 271.963 144.093 275.352 21.6784 329.778 220.113 390.379 209.843 -1366.54 PRESSAVG: 1475900 590.635 -69.9568 227.65 -69.9568 506.848 106.774 237.227 74.024 -1126.42 GPRESSAVG: 1475900 579.666 -70.5688 227.309 -78.3729 507.337 108.543 237.986 70.5973 -1126.82 ENERGY: 1475900 6347.5189 12262.4484 5042.2418 240.0333 -113363.0727 1107.6723 4.3497 0.0000 35227.5615 -53131.2466 308.6420 -88358.8081 -52942.3466 309.2682 -12535.1651 -254.9321 456680.1009 -9.6460 -13.2736 SMD 1476000 -17.408 -6.72316 -10.0334 0 -0 226.306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1476000 -11670.7 277.154 125.802 277.154 -11940.4 265.711 130.214 240.678 -13252.2 GPRESSURE: 1476000 455.098 290.246 83.9653 83.8156 341.374 26.2987 161.562 -3.73559 -1106.99 PRESSAVG: 1476000 537.825 -2.50222 232.791 -2.50222 528.72 133.542 238.298 108.056 -1120.19 GPRESSAVG: 1476000 533.243 -1.94935 237.238 0.177366 533.387 130.563 233.852 111.419 -1117.46 TIMING: 1476000 CPU: 4969.34, 0.0229405/step Wall: 4969.34, 0.0229405/step, 36.8514 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1476000 6329.8590 12375.2325 5003.3210 247.9464 -113574.5482 1173.2640 3.6601 0.0000 35206.4816 -53234.7837 308.4573 -88441.2653 -53053.2060 308.8109 -12287.7934 -103.5051 456816.0287 -17.8807 -16.9447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1476000 WRITING COORDINATES TO DCD FILE AT STEP 1476000 WRITING COORDINATES TO RESTART FILE AT STEP 1476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1476000 FINISHED WRITING RESTART VELOCITIES SMD 1476100 -17.0134 -6.49905 -9.80526 0 -0 146.689 PRESSURE: 1476100 -12095.4 -186.717 423.112 -186.717 -11622.4 102.701 431.936 74.0642 -13158 GPRESSURE: 1476100 284.643 -45.1402 186.046 -23.8726 587.958 -17.6618 407.789 10.5212 -1151.46 PRESSAVG: 1476100 570.141 -26.9562 279.912 -26.9562 593.235 258.326 285.985 232.506 -1111.38 GPRESSAVG: 1476100 582.344 -32.6348 267.354 -22.3573 583.927 244.621 285.583 244.095 -1113.59 ENERGY: 1476100 6470.0646 12154.9433 4988.7263 254.9498 -113647.1064 1317.9423 4.0885 0.0000 35307.4652 -53148.9265 309.3421 -88456.3917 -52960.8182 308.7522 -12291.9255 -92.9518 455350.2716 17.3329 17.5614 SMD 1476200 -16.6702 -6.72694 -10.2368 0 -0 296.276 PRESSURE: 1476200 -11676.7 -90.737 462.189 -90.737 -11724.5 502.169 469.3 465.5 -13288.7 GPRESSURE: 1476200 635.867 24.4519 241.714 133.305 560.534 306.507 402.616 249.482 -1446.27 PRESSAVG: 1476200 551.592 2.21763 179.357 2.21763 672.852 140.086 186.912 107.235 -1165.73 GPRESSAVG: 1476200 550.114 2.77642 193.393 -7.11579 677.429 155.516 186.088 95.3823 -1163.37 ENERGY: 1476200 6343.8207 12264.7477 5057.4904 238.2801 -113469.2425 1082.3910 3.5201 0.0000 35289.1739 -53189.8185 309.1818 -88478.9925 -52997.4736 309.1263 -12229.9854 -83.2895 456381.9630 19.5713 21.3908 SMD 1476300 -17.1023 -6.42192 -9.73989 0 -0 123.286 PRESSURE: 1476300 -11819.9 -68.339 -80.2077 -68.339 -11448.3 665.484 -61.8745 634.394 -13303 GPRESSURE: 1476300 447.382 48.952 -41.2859 118.626 689.908 328.029 -217.48 291.176 -1203.62 PRESSAVG: 1476300 526.812 3.34536 196.685 3.34536 595.521 232.133 210.236 195.576 -1184.22 GPRESSAVG: 1476300 524.194 5.05487 199.777 14.1958 596.589 235.016 203.307 195.199 -1181.12 ENERGY: 1476300 6460.8506 12292.0855 5016.0576 252.1852 -113542.0647 1214.2950 3.8216 0.0000 35140.9933 -53161.7760 307.8835 -88302.7693 -52987.4653 307.9755 -12190.3959 -22.1091 455740.0786 -20.6284 -20.1126 SMD 1476400 -17.3078 -6.85065 -9.66872 0 -0 98.2172 PRESSURE: 1476400 -12005.7 -53.9262 229.064 -53.9262 -12061.3 349.485 237.081 328.185 -13828.6 GPRESSURE: 1476400 328.439 70.7183 217.16 23.8252 56.745 120.898 12.0106 40.7808 -1529.87 PRESSAVG: 1476400 521.333 37.5499 145.052 37.5499 554.352 151.371 160.791 126.61 -1134.34 GPRESSAVG: 1476400 521.678 37.2716 138.735 32.8723 555.638 146.303 159.067 129.663 -1138.9 ENERGY: 1476400 6364.5386 12239.2483 5051.9847 280.6891 -113375.8798 1037.8263 2.9547 0.0000 35223.4385 -53175.1997 308.6059 -88398.6382 -52988.6810 308.8277 -12631.8595 -381.5624 455846.9806 -19.5508 -20.5265 SMD 1476500 -16.7501 -6.82669 -9.41985 0 -0 11.4118 PRESSURE: 1476500 -11232.4 -138.441 155.861 -138.441 -11482.2 332.879 167.777 311.27 -13347.7 GPRESSURE: 1476500 917.259 -43.4403 308.166 -122.948 740.684 37.8301 7.21585 238.629 -951.865 PRESSAVG: 1476500 511.159 12.1204 73.0862 12.1204 571.907 129.181 83.6898 109.073 -1110.31 GPRESSAVG: 1476500 515.209 9.19257 73.8871 8.91437 564.409 126.565 79.3986 112.318 -1109.66 ENERGY: 1476500 6330.0450 12227.8834 4990.4205 263.8744 -113799.1684 1477.2132 2.3321 0.0000 35279.0009 -53228.3989 309.0927 -88507.3998 -53038.8592 308.6332 -12020.7422 235.3596 455215.3896 -9.0829 -10.0149 SMD 1476600 -16.7346 -6.89893 -9.54172 0 -0 53.4032 PRESSURE: 1476600 -11949.2 -27.6594 155.227 -27.6594 -11687.7 208.594 166.572 175.854 -13100.1 GPRESSURE: 1476600 316.709 37.8591 171.402 5.99611 456.897 175.494 147.124 144.292 -966.193 PRESSAVG: 1476600 665.42 -40.3341 51.7759 -40.3341 571.166 130.517 64.6275 104.017 -1117.32 GPRESSAVG: 1476600 656.526 -43.6042 56.1843 -31.47 579.532 130.879 79.5668 108.537 -1116.5 ENERGY: 1476600 6384.9807 12268.8045 4958.7308 248.8287 -113502.4042 1253.7043 2.7353 0.0000 35137.2600 -53247.3601 307.8508 -88384.6201 -53061.4027 309.1290 -12245.6465 -64.1954 455847.3080 39.7561 39.8540 SMD 1476700 -16.4955 -6.69628 -9.57747 0 -0 65.4748 PRESSURE: 1476700 -11956.3 -241.426 134.934 -241.426 -11799.5 179.928 142.204 149.817 -13014.4 GPRESSURE: 1476700 527.455 -240.793 -59.6794 -206.398 213.014 26.2704 40.3999 25.7201 -963.488 PRESSAVG: 1476700 492.281 27.6189 118.361 27.6189 530.062 140.624 127.286 108.209 -1052.14 GPRESSAVG: 1476700 487.747 40.5763 110.582 17.7164 529.165 139.804 119.687 99.7575 -1055.46 ENERGY: 1476700 6271.2109 12164.0342 4986.8777 270.4290 -113251.7531 1112.1029 2.8665 0.0000 35123.6907 -53320.5412 307.7319 -88444.2320 -53129.2691 307.9754 -12256.7433 -74.3398 456392.4846 -9.9321 -12.8488 SMD 1476800 -16.5423 -6.76817 -9.70687 0 -0 110.081 PRESSURE: 1476800 -10914.7 52.6604 120.515 52.6604 -11066.4 285.099 129.534 261.551 -12566.8 GPRESSURE: 1476800 1259.81 69.3062 110.797 -10.258 817.158 246.131 63.8071 157.962 -730.456 PRESSAVG: 1476800 558.189 -21.8069 107.877 -21.8069 487.625 262.079 113.681 234.468 -1089.2 GPRESSAVG: 1476800 560.498 -31.8461 109.644 -25.6605 482.111 253.007 116.297 236.276 -1087.15 ENERGY: 1476800 6241.0095 12275.0184 4967.0840 270.6812 -113723.1263 1392.8564 3.0179 0.0000 35323.1856 -53250.2734 309.4798 -88573.4590 -53062.2919 308.3572 -11515.9824 448.8367 455777.2876 -14.4622 -14.8482 SMD 1476900 -16.6587 -6.84315 -9.79719 0 -0 141.107 PRESSURE: 1476900 -11565.1 576.922 -45.4094 576.922 -11604.5 179.022 -29.3862 150.149 -12370.5 GPRESSURE: 1476900 572.667 203.04 -56.2543 90.1682 544.314 257.447 -107.736 -4.42873 -769.806 PRESSAVG: 1476900 586.721 -37.5394 90.1985 -37.5394 537.652 141.613 100.917 113.923 -1041.58 GPRESSAVG: 1476900 590.526 -31.9414 83.3298 -33.8153 544.926 147.781 106.124 123.905 -1047.75 ENERGY: 1476900 6428.8583 12325.2412 5012.0642 251.3945 -113720.8526 1374.3614 3.9401 0.0000 35103.5092 -53221.4836 307.5551 -88324.9928 -53045.4728 308.7178 -11846.6904 115.7249 456240.7770 27.5978 29.2328 SMD 1477000 -16.6157 -6.61424 -9.78239 0 -0 135.621 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1477000 -11860 61.3038 3.93064 61.3038 -11686.3 533.155 32.2447 509.139 -13419.7 GPRESSURE: 1477000 516.852 -171.833 121.975 -134.088 615.107 219.533 120.503 219.223 -1337.76 PRESSAVG: 1477000 559.262 58.0381 -11.1764 58.0381 590.332 101.91 11.45 75.0719 -1138.4 GPRESSAVG: 1477000 557.934 49.9475 7.87557 59.5309 596.442 105.983 -2.75116 63.1588 -1129.27 TIMING: 1477000 CPU: 4992.24, 0.0228983/step Wall: 4992.24, 0.0228983/step, 36.7773 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1477000 6316.3683 12108.1312 4933.8926 253.5085 -113391.3228 1228.3373 5.3131 0.0000 35345.5384 -53200.2335 309.6756 -88545.7719 -53012.6198 308.4566 -12321.9896 -68.5993 456458.6026 3.7311 8.3689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1477000 WRITING COORDINATES TO DCD FILE AT STEP 1477000 WRITING COORDINATES TO RESTART FILE AT STEP 1477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1477000 FINISHED WRITING RESTART VELOCITIES SMD 1477100 -16.376 -6.89918 -9.59509 0 -0 70.2063 PRESSURE: 1477100 -11705.9 52.5348 79.5494 52.5348 -11844.1 222.817 95.6801 196.55 -13275.1 GPRESSURE: 1477100 415.529 -107.359 52.2841 -87.1746 574.087 -7.97321 117.796 -48.5869 -1135.8 PRESSAVG: 1477100 469.176 33.5587 -44.8001 33.5587 575.761 108.541 -23.1076 78.8668 -1022.36 GPRESSAVG: 1477100 466.531 45.8328 -58.3592 29.4107 573.093 102.545 -17.5458 76.2587 -1019.77 ENERGY: 1477100 6402.5410 12248.3870 4915.0480 237.5935 -113378.5725 1170.6194 4.4966 0.0000 35174.3482 -53225.5388 308.1758 -88399.8870 -53041.2154 308.6766 -12275.0350 -48.7263 456201.4221 7.5240 6.6169 SMD 1477200 -16.3788 -7.0551 -9.32332 0 0 -24.5543 PRESSURE: 1477200 -12395.2 121.287 -143.715 121.287 -12634.8 192.636 -125.318 165.032 -13405.4 GPRESSURE: 1477200 116.577 99.464 -40.6913 209.194 67.1239 133.374 6.93772 -3.52544 -1201.02 PRESSAVG: 1477200 582.788 141.353 65.5798 141.353 514.395 109.302 79.9577 79.4979 -1065.3 GPRESSAVG: 1477200 590.046 144.94 64.8915 147.78 505.472 122.705 89.609 75.8203 -1074.64 ENERGY: 1477200 6333.1684 12271.6943 5023.3992 241.3208 -113684.3439 1208.4158 3.9374 0.0000 35345.7589 -53256.6490 309.6776 -88602.4079 -53063.2238 308.9104 -12811.7874 -339.1079 455577.7758 10.6263 6.9600 SMD 1477300 -16.5281 -7.00344 -9.41044 0 -0 5.36465 PRESSURE: 1477300 -11897.4 37.048 291.901 37.048 -11864.4 23.3358 300.446 -7.42365 -13360.2 GPRESSURE: 1477300 623.911 40.7481 305.202 223.384 515.809 -13.7513 351.231 28.7485 -1211.9 PRESSAVG: 1477300 538.41 135.945 10.4436 135.945 392.318 83.0152 24.6786 54.2414 -986.83 GPRESSAVG: 1477300 540.062 120.216 22.697 135.53 389.193 74.9207 9.68445 63.208 -981.937 ENERGY: 1477300 6495.6652 12314.0581 4977.0943 240.5243 -113569.5457 1278.2057 3.1470 0.0000 34917.1395 -53343.7116 305.9223 -88260.8511 -53171.8869 308.4209 -12373.9961 -24.0591 455960.6270 -18.7006 -17.5610 SMD 1477400 -16.4607 -6.50864 -9.56733 0 -0 59.5187 PRESSURE: 1477400 -12068.5 -18.4122 -414.526 -18.4122 -11678.3 -28.4729 -403.834 -56.569 -13089.8 GPRESSURE: 1477400 193.837 -104.569 -169.073 30.6678 617.088 142.672 -3.49278 -177.07 -1155.55 PRESSAVG: 1477400 537.744 89.2549 13.3598 89.2549 529.436 5.31769 21.0322 -25.5662 -1023.14 GPRESSAVG: 1477400 534.577 90.1569 7.00954 90.9834 536.853 -0.980171 32.4636 -20.8538 -1030.38 ENERGY: 1477400 6429.2059 12153.8009 5003.0447 232.5349 -113915.9625 1492.0570 3.1361 0.0000 35178.0401 -53424.1430 308.2081 -88602.1831 -53239.5283 308.9171 -12278.8818 -114.8761 455733.5088 14.6800 13.6843 SMD 1477500 -16.7957 -6.54484 -9.47127 0 -0 25.8019 PRESSURE: 1477500 -11894.2 184.783 -559.505 184.783 -11898.3 -19.6411 -545.976 -36.6158 -12997.7 GPRESSURE: 1477500 538.579 2.41439 -81.8035 156.188 494.289 28.8917 -376.967 -102.084 -1139.37 PRESSAVG: 1477500 548.041 2.09705 -20.1763 2.09705 498.358 -46.7311 -7.3839 -66.8419 -999.275 GPRESSAVG: 1477500 546.012 7.64135 -23.0377 -12.12 492.817 -34.84 1.7147 -68.6339 -998.357 ENERGY: 1477500 6369.8135 12203.3804 5043.4047 252.7507 -113531.7505 1081.9583 2.6536 0.0000 35191.3790 -53386.4102 308.3250 -88577.7892 -53195.7587 308.0921 -12263.3684 -35.5008 456912.5067 15.7078 13.4907 SMD 1477600 -16.8433 -6.71011 -9.34663 0 0 -17.8474 PRESSURE: 1477600 -11611.6 57.3535 -108.28 57.3535 -11694.6 -178.757 -100.175 -189.393 -12769.1 GPRESSURE: 1477600 415.994 -195.364 -74.9091 -73.3479 288.603 -248.189 -3.18064 -156.405 -950.251 PRESSAVG: 1477600 622.87 -10.8255 -33.561 -10.8255 485.225 -103.84 -22.6358 -116.743 -1104.82 GPRESSAVG: 1477600 629.119 -7.45914 -35.6477 -10.3521 484.623 -103.781 -23.2039 -107.733 -1092.85 ENERGY: 1477600 6438.7737 12219.4741 4975.0065 239.1636 -113562.4538 1293.2202 2.4134 0.0000 34987.9758 -53406.4265 306.5429 -88394.4023 -53224.0402 307.4807 -12025.0767 -81.8847 456715.2638 1.0922 6.9636 SMD 1477700 -16.5247 -7.01989 -9.38809 0 0 -3.79109 PRESSURE: 1477700 -11238.1 -56.5508 170.281 -56.5508 -11663.3 520.141 174.598 504.385 -13140.5 GPRESSURE: 1477700 811.951 -104.045 202.78 108.909 652.994 421.718 112.892 527.882 -1237.33 PRESSAVG: 1477700 640.769 -2.55737 45.5253 -2.55737 447.251 50.203 51.6314 35.4387 -1094.24 GPRESSAVG: 1477700 636.091 1.05915 39.2541 0.529119 446.78 44.1922 54.4325 16.8768 -1096.04 ENERGY: 1477700 6430.7426 12206.4513 5052.7304 230.8082 -113378.3743 1159.0219 1.8399 0.0000 34991.8832 -53304.8969 306.5771 -88296.7801 -53123.0007 307.5853 -12013.9849 75.8709 456740.6931 -2.0727 -4.3915 SMD 1477800 -16.3845 -7.2773 -8.87341 0 0 -182.934 PRESSURE: 1477800 -12025.7 -204.503 154.324 -204.503 -11950.8 38.0443 166.247 6.90692 -13320.4 GPRESSURE: 1477800 592.446 -182.435 244.548 -304.104 543.278 192.243 39.307 146.876 -1160.1 PRESSAVG: 1477800 659.349 -58.7227 18.0769 -58.7227 572.779 55.2272 25.5844 33.887 -1199.46 GPRESSAVG: 1477800 661.115 -61.0556 32.2637 -54.5787 577.571 64.2019 6.18573 37.7214 -1207.71 ENERGY: 1477800 6379.2455 12235.3148 4983.9997 240.1552 -113798.7814 1418.1188 3.7240 0.0000 35257.5718 -53280.6514 308.9049 -88538.2232 -53096.8842 308.0288 -12432.3201 -8.1253 455953.7838 10.8905 10.3257 SMD 1477900 -16.4454 -7.57385 -8.54551 0 0 -297.193 PRESSURE: 1477900 -11624.7 62.2821 14.9881 62.2821 -11596.2 -147.969 19.8656 -170.777 -13435.8 GPRESSURE: 1477900 717.134 79.7053 108.437 118.228 568.308 119.771 63.8886 64.7111 -1127.33 PRESSAVG: 1477900 562.782 37.105 -3.28816 37.105 523.741 -63.8857 6.36052 -87.4101 -1187.67 GPRESSAVG: 1477900 552.207 31.1789 -5.93283 35.278 516.875 -55.8233 18.9184 -82.0188 -1174.4 ENERGY: 1477900 6399.5800 12239.4648 4985.7328 274.3657 -113727.9944 1334.3653 2.1732 0.0000 35211.8971 -53280.4156 308.5047 -88492.3127 -53087.7538 308.8945 -12218.8963 52.7032 456105.9739 -33.7146 -35.1061 SMD 1478000 -16.2653 -7.73946 -8.71389 0 0 -239.045 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1478000 -11502.9 191.021 269.432 191.021 -11609.9 -185.371 272.026 -210.627 -13088.6 GPRESSURE: 1478000 798.28 79.1609 40.2704 138.242 760.275 -128.364 261.531 -20.6594 -1019.67 PRESSAVG: 1478000 639.711 -12.7422 83.2161 -12.7422 611.965 51.0429 87.6383 28.704 -1182.25 GPRESSAVG: 1478000 647.071 -12.6749 81.2264 -5.01367 618.225 35.5871 83.9111 27.4314 -1197.14 TIMING: 1478000 CPU: 5015.12, 0.0228735/step Wall: 5015.12, 0.0228735/step, 36.7311 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1478000 6335.0853 12204.7987 5009.5705 253.4989 -113671.8163 1398.0695 3.7029 0.0000 35127.2711 -53339.8194 307.7633 -88467.0906 -53156.4219 308.1424 -12067.1247 179.6283 455966.8775 23.1438 22.7185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1478000 WRITING COORDINATES TO DCD FILE AT STEP 1478000 WRITING COORDINATES TO RESTART FILE AT STEP 1478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1478000 FINISHED WRITING RESTART VELOCITIES SMD 1478100 -15.8682 -7.559 -8.90366 0 0 -173.468 PRESSURE: 1478100 -11784.2 -8.35285 -53.9499 -8.35285 -12093.1 239.794 -50.7861 204.351 -13388.8 GPRESSURE: 1478100 352.619 -154.827 -57.3684 -208.885 290.451 269.384 50.7497 254.221 -1153.24 PRESSAVG: 1478100 565.498 28.7383 -48.6682 28.7383 643.931 -10.2308 -45.7383 -41.0834 -1252.33 GPRESSAVG: 1478100 569.158 33.3435 -42.515 18.9688 636.45 -5.81267 -54.675 -34.0578 -1250.92 ENERGY: 1478100 6467.5842 12301.9286 4987.5300 248.7081 -113726.6248 1332.8440 4.5597 0.0000 35143.7402 -53239.7300 307.9076 -88383.4702 -53053.9946 308.8446 -12422.0283 -170.0577 456024.4130 -14.3008 -15.1023 SMD 1478200 -16.2799 -7.43265 -9.1254 0 0 -96.7854 PRESSURE: 1478200 -11818.4 -154.253 -444.379 -154.253 -11581.7 -129.355 -428.384 -160.583 -13440.5 GPRESSURE: 1478200 469.146 -11.422 -102.417 -18.9569 453.392 -134.116 -119.385 -252.454 -1406.96 PRESSAVG: 1478200 539.876 -37.2085 -136.37 -37.2085 581.047 88.2131 -129.485 54.146 -1102.48 GPRESSAVG: 1478200 528.426 -49.2832 -139.075 -38.9923 593.628 85.3674 -122.597 42.733 -1099.74 ENERGY: 1478200 6466.4184 12025.0663 4945.3903 241.2593 -113385.7634 1178.1594 4.2292 0.0000 35249.7387 -53275.5017 308.8363 -88525.2405 -53089.3895 308.4475 -12280.2106 -161.4732 456595.7965 6.1478 7.4394 SMD 1478300 -16.7444 -7.48026 -8.80172 0 0 -209.578 PRESSURE: 1478300 -11614.9 -476.393 49.947 -476.393 -11598 0.694324 64.2079 -23.0202 -13224.6 GPRESSURE: 1478300 528.843 -265.649 103.61 -280.676 478.43 -20.3528 -44.2785 -17.0443 -1142.59 PRESSAVG: 1478300 513.275 -92.0439 -1.57702 -92.0439 589.035 -8.3635 13.078 -35.4946 -1075.53 GPRESSAVG: 1478300 519.336 -82.7548 -6.10432 -87.7922 587.359 -10.649 7.22879 -31.415 -1076.51 ENERGY: 1478300 6388.4221 12296.8104 5022.5057 247.3113 -113517.5535 1233.4635 2.7551 0.0000 35078.1151 -53248.1704 307.3326 -88326.2855 -53061.4013 307.9619 -12145.8409 -45.1050 456920.1105 8.9281 10.0613 SMD 1478400 -16.6961 -7.56726 -8.98453 0 0 -146.416 PRESSURE: 1478400 -12208.6 -132.462 144.589 -132.462 -11782.5 -139.257 149.352 -163.015 -13218.1 GPRESSURE: 1478400 443.325 -256.327 -72.8996 -28.5588 577.239 -264.65 74.0311 -78.373 -1145.69 PRESSAVG: 1478400 594.908 -127.972 8.32784 -127.972 633.675 37.3648 15.7617 14.2134 -1265.91 GPRESSAVG: 1478400 598.542 -121.896 2.50016 -118.367 633.95 46.327 14.8871 25.1025 -1266.16 ENERGY: 1478400 6461.6047 12303.9464 5041.2030 261.2411 -113799.0900 1356.9139 1.6513 0.0000 35048.1090 -53324.4205 307.0697 -88372.5296 -53138.4524 308.8788 -12403.0569 -41.7104 456766.8382 -12.4418 -11.2234 SMD 1478500 -16.3462 -7.70048 -9.21927 0 0 -65.2169 PRESSURE: 1478500 -11713.6 108.454 180.715 108.454 -11861.4 -60.4982 191.01 -88.0198 -12932.4 GPRESSURE: 1478500 501.603 -12.4265 234.802 -135.605 684.589 -51.7416 134.136 -105.845 -859.315 PRESSAVG: 1478500 517.383 -101.724 -9.43709 -101.724 632.83 111.285 -3.35173 86.4197 -1043.73 GPRESSAVG: 1478500 515.175 -101.701 -7.61276 -108.475 624.626 108.659 -1.61405 71.211 -1047.76 ENERGY: 1478500 6446.1282 12256.4220 4977.3701 266.6105 -113847.0133 1632.2526 2.2342 0.0000 34946.1661 -53319.8297 306.1766 -88265.9957 -53132.9469 307.7707 -12169.1329 108.9591 456557.3098 35.4948 30.6794 SMD 1478600 -16.5821 -7.2142 -9.22542 0 0 -63.4264 PRESSURE: 1478600 -11991.9 76.0591 4.57486 76.0591 -11405.2 -101.948 12.6517 -115.781 -12895.1 GPRESSURE: 1478600 520.32 68.4002 -52.1631 -102.278 667.617 -29.2193 -18.9307 -147.744 -777.695 PRESSAVG: 1478600 581.249 -77.8553 -57.2379 -77.8553 501.313 72.2969 -47.7096 49.6331 -1213.47 GPRESSAVG: 1478600 575.623 -88.5763 -50.5286 -79.5388 510.728 73.4149 -44.9782 52.6703 -1213.83 ENERGY: 1478600 6400.1405 12276.1718 4947.3536 248.0738 -113756.8510 1427.1417 1.1918 0.0000 35102.1390 -53354.6388 307.5431 -88456.7778 -53169.5072 308.0552 -12097.3853 136.7474 456322.0970 -43.6343 -42.4930 SMD 1478700 -16.6524 -7.27445 -9.16158 0 0 -85.951 PRESSURE: 1478700 -11876.1 -213.713 -411.83 -213.713 -11608.2 -75.1627 -403.871 -84.2754 -12879.9 GPRESSURE: 1478700 662.581 -34.5319 -263.003 -232.108 603.544 -180.909 -261.309 -12.3136 -838.086 PRESSAVG: 1478700 563.885 -16.2736 -180.162 -16.2736 526.91 -20.2797 -170.678 -29.8837 -1062.11 GPRESSAVG: 1478700 571.305 -13.9326 -177.264 -21.366 516.527 -27.5355 -167.779 -25.4469 -1048.87 ENERGY: 1478700 6344.1864 12307.1295 4935.8881 251.8912 -113858.9523 1453.5695 2.0790 0.0000 35149.5782 -53414.6304 307.9587 -88564.2086 -53222.9867 308.1883 -12121.4193 142.6797 456505.3610 9.5632 12.9889 SMD 1478800 -16.5619 -7.84603 -9.0291 0 0 -132.321 PRESSURE: 1478800 -11492 133.436 -45.0577 133.436 -11696.2 51.1668 -31.3113 32.2708 -12961.9 GPRESSURE: 1478800 768.402 138.052 -1.85005 151.489 712.181 43.2967 -43.5263 127.404 -859.098 PRESSAVG: 1478800 693.044 -7.61729 -42.9634 -7.61729 407.204 55.9826 -32.2152 40.7679 -1160.99 GPRESSAVG: 1478800 682.427 -4.76789 -51.0273 -5.4546 414.255 57.2735 -28.9379 46.0234 -1163.33 ENERGY: 1478800 6363.5177 12313.1023 5031.9942 275.4364 -114081.1770 1636.9205 2.5996 0.0000 34956.2633 -53501.3430 306.2650 -88457.6063 -53318.8837 308.0941 -12050.0500 207.1617 456383.4550 -20.2482 -22.2168 SMD 1478900 -16.3757 -7.30408 -8.92122 0 0 -170.147 PRESSURE: 1478900 -11931.9 27.8415 -414.361 27.8415 -12095.4 -229.58 -397.488 -247.308 -13384.7 GPRESSURE: 1478900 250.906 28.27 -129.182 -21.6594 274.934 -349.408 -87.5659 -132.721 -1330.77 PRESSAVG: 1478900 647.196 50.1127 -25.4444 50.1127 499.67 -44.6761 -9.34787 -62.4039 -1107.29 GPRESSAVG: 1478900 645.187 45.3296 -19.2499 49.821 493.882 -38.784 -21.6028 -63.8135 -1106.44 ENERGY: 1478900 6361.6983 12275.4496 5022.1145 257.3823 -113989.5397 1553.5922 2.1170 0.0000 35038.3556 -53478.8302 306.9843 -88517.1858 -53297.4863 308.2564 -12470.6620 -268.3106 457615.2803 13.1916 10.8760 SMD 1479000 -16.236 -7.25282 -9.43209 0 -0 6.98073 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1479000 -11315.3 123.119 -284.634 123.119 -11821.4 43.0433 -279.14 22.2674 -12841.4 GPRESSURE: 1479000 865.842 51.1008 -52.8124 48.8584 517.302 -87.7219 39.9522 -103.869 -896.948 PRESSAVG: 1479000 560.348 40.1823 -18.0514 40.1823 478.123 13.7689 -6.23535 -8.83536 -1106.92 GPRESSAVG: 1479000 568.396 38.694 -12.1175 36.0733 484.063 8.31218 7.46997 -15.5662 -1111.58 TIMING: 1479000 CPU: 5037.88, 0.0227622/step Wall: 5037.88, 0.0227622/step, 36.5461 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1479000 6409.4807 12082.8195 5014.7023 273.5373 -113723.8072 1494.3697 1.7043 0.0000 35068.9310 -53378.2623 307.2522 -88447.1933 -53201.9729 307.8050 -11992.6693 162.0655 456385.3037 -22.8180 -19.7077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1479000 WRITING COORDINATES TO DCD FILE AT STEP 1479000 WRITING COORDINATES TO RESTART FILE AT STEP 1479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1479000 FINISHED WRITING RESTART VELOCITIES SMD 1479100 -15.9129 -7.18221 -9.22375 0 0 -65.7459 PRESSURE: 1479100 -11885.2 -39.654 -207.8 -39.654 -12244.5 -9.33194 -205.696 -40.55 -12938.4 GPRESSURE: 1479100 336.453 72.0883 1.33209 -78.5091 211.624 -16.0436 -131.577 -112.613 -1017.86 PRESSAVG: 1479100 625.298 115.113 -56.1717 115.113 508.266 -51.399 -53.5003 -77.8585 -1128.19 GPRESSAVG: 1479100 623.804 127.312 -66.1288 111.735 508.727 -57.6953 -61.3758 -81.3329 -1132.42 ENERGY: 1479100 6408.6033 12144.7707 4964.2433 249.9970 -113694.5971 1314.0803 2.4095 0.0000 35154.6032 -53455.8898 308.0028 -88610.4930 -53273.3015 307.8802 -12356.0342 -156.5942 456001.4285 1.7917 0.0382 SMD 1479200 -16.0632 -7.63322 -8.78344 0 0 -219.052 PRESSURE: 1479200 -12162.3 47.9274 -358.645 47.9274 -11966.1 14.97 -352.79 -11.121 -13335.2 GPRESSURE: 1479200 501.455 -113.3 -150.138 12.8157 673.526 -98.5287 -105.095 -109.073 -987.226 PRESSAVG: 1479200 668.67 46.3901 -24.2349 46.3901 494.962 -19.6302 -21.4614 -46.5515 -1091.77 GPRESSAVG: 1479200 676.279 35.6145 -23.2301 48.5198 494.97 -10.6249 -30.9288 -46.0801 -1096.49 ENERGY: 1479200 6475.5151 12051.5178 5002.3131 247.2407 -113943.7559 1529.5878 2.5942 0.0000 35187.5210 -53447.4662 308.2912 -88634.9872 -53263.4086 308.4117 -12487.8500 62.5849 455134.7575 23.9536 24.9205 LDB: ============= START OF LOAD BALANCING ============== 5050.04 LDB: ============== END OF LOAD BALANCING =============== 5050.04 SMD 1479300 -16.1122 -8.12156 -8.65678 0 0 -263.401 PRESSURE: 1479300 -11749.4 110.135 -337.723 110.135 -12371.4 238.964 -323.953 221.675 -13271.9 GPRESSURE: 1479300 601.315 -147.804 -157.449 79.7839 298.002 71.2433 -134.802 66.5836 -1124.07 PRESSAVG: 1479300 660.772 7.63388 -49.3905 7.63388 334.554 -49.8976 -38.6006 -75.5216 -1035.63 GPRESSAVG: 1479300 649.19 2.08431 -44.2103 13.7995 332.293 -49.8243 -32.9798 -68.3566 -1033.02 ENERGY: 1479300 6468.3373 12057.7323 5048.2492 267.1408 -113516.0817 1216.1044 1.5162 0.0000 34931.2530 -53525.7486 306.0459 -88457.0016 -53346.1191 308.2622 -12464.2659 -74.9177 456914.1979 -13.4343 -17.1802 LDB: ============= START OF LOAD BALANCING ============== 5052.34 LDB: TIME 5052.35 LOAD: AVG 1.50771 MAX 1.54735 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22681 LDB: TIME 5052.35 LOAD: AVG 1.50771 MAX 1.54735 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22681 LDB: ============== END OF LOAD BALANCING =============== 5052.35 SMD 1479400 -15.5749 -7.63938 -8.65193 0 0 -265.434 PRESSURE: 1479400 -11106.3 307.077 -582.846 307.077 -11837 139.882 -573.37 129.088 -12888.5 GPRESSURE: 1479400 985.26 56.7996 -381.036 114.319 958.119 211.407 -417.691 333.03 -752.271 PRESSAVG: 1479400 614.888 62.7549 -4.26651 62.7549 442.205 31.044 3.60898 16.335 -1047.69 GPRESSAVG: 1479400 613.71 80.5588 -4.53395 64.2327 433.034 28.3457 14.839 18.2181 -1047.77 ENERGY: 1479400 6387.2306 12156.8901 4985.0706 240.2764 -114082.6505 1674.4469 1.4822 0.0000 35062.9115 -53574.3421 307.1994 -88637.2536 -53385.3438 307.5584 -11943.9656 397.0359 455586.7251 3.1338 -0.3408 SMD 1479500 -16.4495 -7.58066 -8.65256 0 0 -265.563 PRESSURE: 1479500 -11533.3 104.358 19.728 104.358 -11634.1 -235.652 21.3921 -249.458 -12819.7 GPRESSURE: 1479500 484.815 38.9597 102.319 -68.7579 569.902 -165.661 153.861 -54.3373 -852.415 PRESSAVG: 1479500 567.588 -38.6628 -113.061 -38.6628 514.322 61.7616 -106.011 48.8979 -1147.46 GPRESSAVG: 1479500 564.902 -44.5397 -118.983 -36.1094 515.222 71.6947 -108.794 32.4536 -1145.46 ENERGY: 1479500 6362.5164 12191.1500 5004.4516 252.6695 -113619.4111 1271.7995 1.3103 0.0000 34947.8583 -53587.6554 306.1914 -88535.5138 -53404.5908 307.3692 -11995.6923 67.4340 455473.6267 -21.8515 -21.7786 SMD 1479600 -16.2639 -8.15135 -9.73532 0 -0 110.236 PRESSURE: 1479600 -11895.9 58.8654 -162.198 58.8654 -11500.7 194.75 -170.12 185.62 -13284.1 GPRESSURE: 1479600 311.384 45.287 -364.838 26.3177 446.226 107.29 -163.75 212.456 -1309.32 PRESSAVG: 1479600 655.643 25.9951 -35.1303 25.9951 537.996 -10.4381 -38.781 -20.6085 -1125.78 GPRESSAVG: 1479600 658.034 15.7129 -40.265 32.6275 543.089 -21.283 -49.6116 -8.64998 -1124.18 ENERGY: 1479600 6401.3406 12213.0778 4959.7997 243.2897 -113670.0754 1253.4010 0.9197 0.0000 35074.8262 -53523.4206 307.3038 -88598.2468 -53333.1442 307.4904 -12226.9142 -183.9040 456312.9676 22.6204 25.6463 SMD 1479700 -16.6056 -7.68468 -9.84329 0 -0 147.395 PRESSURE: 1479700 -11212 -203.944 -42.8826 -203.944 -11272.7 287.112 -46.2299 273.32 -12993.1 GPRESSURE: 1479700 701.868 0.911367 -162.881 -102.027 768.621 290.074 -129.717 95.0061 -1124.78 PRESSAVG: 1479700 652.599 -98.9115 -69.0771 -98.9115 560.764 83.1888 -75.4208 72.7918 -1221.05 GPRESSAVG: 1479700 656.297 -81.9002 -60.998 -106.8 553.552 89.6894 -66.7204 72.6391 -1217.87 ENERGY: 1479700 6366.4144 12223.7636 4982.8687 244.5884 -113724.9416 1367.3365 1.0199 0.0000 35100.1694 -53438.7807 307.5259 -88538.9501 -53254.0415 309.2262 -11825.9305 115.2380 454954.6987 -2.5622 -2.6751 SMD 1479800 -16.464 -7.54345 -10.0611 0 -0 222.7 PRESSURE: 1479800 -12090.4 -330.72 196.215 -330.72 -11693.8 -45.286 199.417 -60.5974 -13605.7 GPRESSURE: 1479800 114.285 -190.464 107.478 -176.818 246.474 -9.36811 132.49 -119.01 -1643.53 PRESSAVG: 1479800 643.771 -55.1055 29.8286 -55.1055 590.311 10.663 31.9237 -5.8886 -1156.37 GPRESSAVG: 1479800 643.026 -70.4487 27.6679 -50.4778 597.431 0.274124 24.9483 -4.52577 -1157.24 ENERGY: 1479800 6341.6523 12133.4141 4965.2090 251.9930 -113456.5274 1131.9849 1.1338 0.0000 35204.5043 -53426.6359 308.4400 -88631.1402 -53238.5393 308.4108 -12463.2995 -427.5910 457108.5718 25.9043 27.7388 SMD 1479900 -16.1407 -7.27288 -9.77699 0 -0 123.668 PRESSURE: 1479900 -12466.6 -396.217 188.014 -396.217 -12226.9 -196.581 191.614 -218.911 -13533.7 GPRESSURE: 1479900 -85.3016 51.074 43.5718 -1.26256 184.936 -42.9157 -25.3717 -96.5654 -1637.54 PRESSAVG: 1479900 589.35 -40.7416 50.1619 -40.7416 601.682 26.5149 53.4545 5.38048 -1213.09 GPRESSAVG: 1479900 592.819 -34.572 58.9945 -49.0068 611.556 37.8748 58.9943 2.5918 -1208.35 ENERGY: 1479900 6468.1416 12341.8608 4956.1800 240.9262 -113643.8556 1122.5548 1.1707 0.0000 35072.2064 -53440.8150 307.2809 -88513.0215 -53255.2484 307.9699 -12742.3848 -512.6368 456282.3679 -7.3523 -1.3239 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1480000 -16.386 -7.36648 -9.03257 0 0 -135.285 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1480000 -11798.5 -89.9692 -50.7679 -89.9692 -11624.4 13.258 -47.8551 3.92426 -13366.8 GPRESSURE: 1480000 794.974 -108.566 103.595 -89.7846 984.402 -64.776 329.834 -25.801 -969.244 PRESSAVG: 1480000 616.278 18.9398 -114.327 18.9398 565.359 -41.841 -111.956 -56.225 -1155.74 GPRESSAVG: 1480000 614.292 24.0762 -116.841 15.6316 564.045 -49.395 -120.702 -51.1822 -1162.04 TIMING: 1480000 CPU: 5060.76, 0.0228789/step Wall: 5060.76, 0.0228789/step, 36.7269 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480000 6401.4173 12183.4608 4993.3568 239.3924 -113623.2103 1302.4335 0.4483 0.0000 35157.0997 -53345.6016 308.0246 -88502.7013 -53165.4962 308.6760 -12263.2184 270.0441 455672.7676 8.6313 5.4326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1480000 WRITING COORDINATES TO DCD FILE AT STEP 1480000 WRITING COORDINATES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART VELOCITIES SMD 1480100 -16.5121 -7.54418 -8.51816 0 0 -314.337 PRESSURE: 1480100 -11777.9 -230.154 -146.665 -230.154 -11896.6 -247.118 -132.552 -254.815 -13765.5 GPRESSURE: 1480100 526.295 -215.616 -50.3743 -56.7627 634.899 -157.574 63.6452 -5.55735 -1356.85 PRESSAVG: 1480100 565.991 18.6278 42.8769 18.6278 627.684 18.451 49.8175 8.45292 -1323.78 GPRESSAVG: 1480100 567.096 12.5142 39.9103 22.5869 626.595 16.2942 59.4412 4.2855 -1325.5 ENERGY: 1480100 6415.7735 12315.8164 4939.1865 237.7853 -113970.8629 1441.4110 1.2913 0.0000 35244.9738 -53374.6251 308.7945 -88619.5989 -53187.4350 307.9239 -12479.9918 -65.2172 454769.1888 -43.3668 -43.9353 SMD 1480200 -16.3212 -7.46159 -9.13031 0 0 -102.027 PRESSURE: 1480200 -11583.4 -240.335 -8.85721 -240.335 -11521 -31.1546 2.04697 -49.8899 -13134.5 GPRESSURE: 1480200 749.993 -95.1989 76.5942 -238.517 719.938 19.4773 246.957 0.504048 -1079.39 PRESSAVG: 1480200 679.693 -56.1567 27.4983 -56.1567 746.493 -57.6736 40.0169 -70.963 -1328.5 GPRESSAVG: 1480200 680.247 -61.3124 18.5169 -47.5474 736.136 -46.27 41.3831 -68.3216 -1328.46 ENERGY: 1480200 6299.9413 12264.4863 5034.3855 236.0587 -114033.5792 1566.9759 3.5062 0.0000 35225.4157 -53402.8098 308.6232 -88628.2254 -53219.7849 308.6833 -12079.6369 130.1812 455876.3744 32.5633 29.3090 SMD 1480300 -16.3069 -7.06117 -9.82897 0 -0 140.339 PRESSURE: 1480300 -11368.3 -89.3702 -252.577 -89.3702 -11827.2 154.608 -238.46 129.487 -13485.8 GPRESSURE: 1480300 828.28 -102.13 0.443134 -96.6942 523.573 151.308 -65.1381 214.805 -1382.75 PRESSAVG: 1480300 447.426 -104.174 -97.8277 -104.174 731.615 -24.3554 -86.2413 -47.2773 -1273.3 GPRESSAVG: 1480300 441.734 -106.342 -99.2107 -108.623 733.054 -33.9507 -97.2625 -45.6712 -1264.24 ENERGY: 1480300 6359.2924 12080.9980 5005.8400 246.9503 -113746.7546 1456.6017 4.6294 0.0000 35165.5495 -53426.8932 308.0987 -88592.4428 -53240.4972 308.7394 -12227.1208 -10.2989 454453.1745 -31.4188 -29.8159 SMD 1480400 -16.4373 -7.21037 -9.88158 0 -0 158.267 PRESSURE: 1480400 -11726.1 -88.851 49.4306 -88.851 -11175.2 195.992 72.8011 164.285 -13701.7 GPRESSURE: 1480400 676.216 -93.0084 14.5178 -146.041 579.788 188.284 123.99 278.38 -1429.07 PRESSAVG: 1480400 622.68 -154.914 -60.3804 -154.914 747.565 109.194 -39.8748 82.7298 -1378.37 GPRESSAVG: 1480400 626.861 -153.573 -65.8141 -155.631 748.856 117.429 -40.5276 79.1403 -1389.94 ENERGY: 1480400 6373.8698 12193.2543 4972.0781 247.9690 -113710.8701 1338.5512 6.6563 0.0000 35143.3041 -53435.1873 307.9038 -88578.4914 -53249.7009 308.5055 -12200.9694 -57.6900 454636.6233 -2.7071 -4.7408 SMD 1480500 -16.0784 -7.27592 -9.62641 0 -0 69.2738 PRESSURE: 1480500 -11845.7 66.557 80.4178 66.557 -10499.4 271.449 103.368 231.813 -13172 GPRESSURE: 1480500 560.476 33.5383 172.492 -184.233 1382.12 117.827 212.556 83.591 -901.025 PRESSAVG: 1480500 589.129 -82.0537 -40.2585 -82.0537 785.443 75.2395 -14.4547 40.1669 -1306.06 GPRESSAVG: 1480500 586.762 -80.4093 -32.0241 -83.6641 781.081 65.5231 -13.2789 37.5002 -1299.31 ENERGY: 1480500 6300.2500 12145.5601 4959.5074 241.6513 -113684.2766 1403.7426 6.2365 0.0000 35200.5248 -53426.8040 308.4051 -88627.3287 -53235.0670 307.4705 -11838.9995 347.1918 455118.2680 22.8363 22.8447 SMD 1480600 -16.738 -7.17112 -9.19687 0 0 -80.293 PRESSURE: 1480600 -11267.9 -52.4441 -197.065 -52.4441 -11304.6 288.825 -174.718 241.859 -13154 GPRESSURE: 1480600 551.96 63.6278 -26.3205 -152.175 764.067 47.8805 -32.4501 64.9196 -1140.88 PRESSAVG: 1480600 477.217 -118.97 -13.0433 -118.97 685.043 25.9357 7.66799 -19.5057 -1262.05 GPRESSAVG: 1480600 476.493 -123.89 -13.6862 -120.664 689.098 23.5768 8.61328 -19.7407 -1261.16 ENERGY: 1480600 6449.0412 12182.5348 4969.7457 255.3866 -113648.8524 1302.9082 7.0600 0.0000 35141.9380 -53340.2379 307.8918 -88482.1759 -53156.6780 307.6871 -11908.8231 58.3817 456071.2155 -33.2619 -31.8550 SMD 1480700 -16.744 -6.87204 -9.29877 0 0 -45.2402 PRESSURE: 1480700 -11276.3 -112.093 -295.132 -112.093 -11598.2 -45.2575 -286.602 -88.8334 -12913.1 GPRESSURE: 1480700 668.434 -122.848 -235.879 -105 489.679 -196.467 -205.367 -157.473 -995.946 PRESSAVG: 1480700 517.561 -74.089 -25.8608 -74.089 654.367 69.9542 -12.1916 27.166 -1206.16 GPRESSAVG: 1480700 523.552 -69.6254 -20.4206 -65.7038 651.677 82.8414 -9.61034 31.8842 -1211.12 ENERGY: 1480700 6372.5353 12109.1067 4936.0024 251.5399 -113648.8527 1326.9463 4.7079 0.0000 35393.5560 -53254.4583 310.0963 -88648.0142 -53065.4047 308.0058 -11929.2224 54.0555 456049.2108 -11.4094 -11.9636 SMD 1480800 -16.5179 -7.02582 -9.65457 0 -0 78.0152 PRESSURE: 1480800 -11771.9 -229.505 194.256 -229.505 -11264.8 172.793 201.108 136.826 -13552.9 GPRESSURE: 1480800 630.805 22.3721 -36.7159 -53.4101 843.57 186.418 47.5773 10.7528 -1454.11 PRESSAVG: 1480800 510.188 -133.83 -81.924 -133.83 687.961 95.209 -73.1178 55.2827 -1210.74 GPRESSAVG: 1480800 515.256 -133.76 -87.4883 -138.245 690.863 86.2673 -69.2995 56.0733 -1207.27 ENERGY: 1480800 6354.2547 12209.7523 4998.7667 238.5598 -113296.3014 1233.7509 3.6463 0.0000 35005.0551 -53252.5155 306.6925 -88257.5707 -53070.8320 308.1599 -12196.5657 6.7561 456384.7890 -4.1962 -0.3850 SMD 1480900 -16.7777 -6.77833 -9.29775 0 0 -46.292 PRESSURE: 1480900 -11244.8 21.631 24.9488 21.631 -11268.8 -213.36 32.8631 -244.936 -12657.6 GPRESSURE: 1480900 900.71 -61.0543 -28.7002 103.222 996.722 -102.347 -18.8343 -117.692 -725.677 PRESSAVG: 1480900 569.759 -87.8252 -92.0917 -87.8252 621.951 -48.8262 -84.9619 -83.34 -1083.58 GPRESSAVG: 1480900 558.897 -88.009 -78.341 -73.9819 622.166 -45.6934 -92.2169 -87.2024 -1079.87 ENERGY: 1480900 6345.8642 12248.1933 4963.8341 242.6618 -113337.8923 1317.4978 3.7880 0.0000 34931.4842 -53284.5690 306.0479 -88216.0531 -53095.0724 308.6652 -11723.7324 390.5847 455905.7260 36.0427 33.7310 SMD 1481000 -16.6228 -7.16388 -8.6856 0 0 -259.297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1481000 -11780.8 -74.4124 -178.791 -74.4124 -11569.2 73.1757 -177.7 40.8899 -13557.1 GPRESSURE: 1481000 745.113 -4.37803 -48.1022 -178.112 486.268 163.571 -48.138 3.85887 -1411.37 PRESSAVG: 1481000 565.85 -105.181 38.544 -105.181 624.826 -16.4988 43.0486 -45.3477 -1231.1 GPRESSAVG: 1481000 570.577 -101.325 40.6945 -108.761 619.121 -16.7819 47.8857 -45.0212 -1237.73 TIMING: 1481000 CPU: 5083.59, 0.0228368/step Wall: 5083.59, 0.0228368/step, 36.6531 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1481000 6420.7908 12182.0545 4926.5460 245.1360 -113705.0460 1392.9459 4.0122 0.0000 35214.8306 -53318.7299 308.5304 -88533.5605 -53132.6216 309.0482 -12302.3707 -59.9949 456602.1447 -13.4733 -16.0114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1481000 WRITING COORDINATES TO DCD FILE AT STEP 1481000 WRITING COORDINATES TO RESTART FILE AT STEP 1481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1481000 FINISHED WRITING RESTART VELOCITIES SMD 1481100 -16.3875 -7.10801 -8.78919 0 0 -223.656 PRESSURE: 1481100 -11972.1 -303.674 -268.127 -303.674 -11343.4 94.1249 -252.629 56.0225 -13266.8 GPRESSURE: 1481100 419.82 -84.8025 -187.335 -54.0422 643.666 224.895 45.6627 61.4921 -1470.99 PRESSAVG: 1481100 571.62 -8.33665 0.692215 -8.33665 605.881 69.3372 9.75999 34.3242 -1108.54 GPRESSAVG: 1481100 575.527 -9.47957 -10.1166 -12.7478 611.643 66.1864 18.1601 23.4475 -1109.75 ENERGY: 1481100 6435.1337 12287.5834 4970.0615 246.4479 -113525.9480 1361.8149 5.1628 0.0000 35031.7118 -53188.0321 306.9261 -88219.7439 -53009.0974 308.1951 -12194.1034 -135.8354 457036.8752 22.9857 25.8078 SMD 1481200 -16.6266 -7.01032 -9.24183 0 0 -66.7592 PRESSURE: 1481200 -11832.9 -92.0517 212.368 -92.0517 -11919.7 -142.041 217.808 -183.852 -13000.3 GPRESSURE: 1481200 310.007 -18.6825 291.805 -68.2287 308.934 32.9266 162.776 -19.4882 -1173.22 PRESSAVG: 1481200 584.019 -73.9291 -42.9683 -73.9291 694.586 -52.5076 -36.1535 -90.4719 -1224.87 GPRESSAVG: 1481200 569.593 -74.2231 -41.9149 -81.791 697.932 -48.8203 -46.8106 -80.5414 -1217.83 ENERGY: 1481200 6424.3837 12216.5064 4962.2309 240.0566 -113300.2165 1132.6794 6.5329 0.0000 35067.0740 -53250.7525 307.2359 -88317.8265 -53067.7264 308.5921 -12250.9819 -184.7595 457503.0587 17.9101 16.5647 SMD 1481300 -16.9469 -6.9537 -9.46702 0 -0 11.1243 PRESSURE: 1481300 -11864.8 -272.269 201.634 -272.269 -11477.5 221.098 210.514 172.163 -13576.1 GPRESSURE: 1481300 477.524 -162.913 197.184 -448.328 719.548 149.004 128.181 -150.798 -1401.62 PRESSAVG: 1481300 488.762 -133.373 -35.8813 -133.373 666.824 52.9923 -28.4785 6.99029 -1198.2 GPRESSAVG: 1481300 491.819 -132.28 -32.0978 -136.198 670.518 50.9029 -25.2715 13.139 -1207.04 ENERGY: 1481300 6388.2620 12225.1962 4969.1728 228.0943 -113161.5089 1146.0049 7.4179 0.0000 35017.5092 -53179.8516 306.8016 -88197.3608 -53000.6732 307.1567 -12306.1545 -68.1817 457638.1777 -14.2033 -14.9002 SMD 1481400 -17.0494 -6.8829 -9.5559 0 -0 41.6535 PRESSURE: 1481400 -12256.3 -83.97 -204.497 -83.97 -12238.9 426.645 -202.37 374.723 -13572 GPRESSURE: 1481400 264.635 98.6293 -131.219 212.88 397.663 259.769 17.52 173.508 -1351.82 PRESSAVG: 1481400 555.2 -158.596 71.0257 -158.596 647.514 -29.6728 76.3429 -82.387 -1231 GPRESSAVG: 1481400 557.262 -147.407 69.7461 -153.75 649.309 -27.6415 79.8632 -94.0577 -1227.66 ENERGY: 1481400 6376.9673 12191.2497 4861.4788 270.7753 -113514.3729 1262.5586 7.2851 0.0000 35285.1431 -53258.9149 309.1465 -88544.0581 -53074.4496 307.8259 -12689.0312 -229.8408 455988.3064 -9.4301 -7.0286 SMD 1481500 -17.0661 -7.17838 -9.54019 0 -0 35.8483 PRESSURE: 1481500 -11716.5 -78.6207 -385.327 -78.6207 -11696.9 156.288 -382.678 111.788 -13579.3 GPRESSURE: 1481500 644.901 77.3168 -254.004 44.1736 725.23 60.3727 -121.92 171.688 -1539.54 PRESSAVG: 1481500 622.94 -12.4416 -6.85577 -12.4416 650.541 12.83 -5.63038 -34.4638 -1260.2 GPRESSAVG: 1481500 626.323 -21.188 -10.0496 -9.57264 629.658 11.3656 -9.77227 -11.2788 -1254.96 ENERGY: 1481500 6359.3129 12247.6684 4947.4928 263.8690 -113376.3962 1228.8638 6.5578 0.0000 35140.2099 -53182.4216 307.8767 -88322.6315 -52993.0736 309.1513 -12330.8739 -56.4693 456094.5075 4.4259 0.3388 SMD 1481600 -16.9236 -6.93363 -9.0736 0 0 -126.591 PRESSURE: 1481600 -11334.5 34.7395 59.8106 34.7395 -11443.8 -255.019 61.6569 -298.968 -13229.7 GPRESSURE: 1481600 669.463 226.539 61.274 196.999 844.585 -161.418 200.774 -124.327 -1298.01 PRESSAVG: 1481600 638.26 -76.4509 -71.9519 -76.4509 568.63 -45.9069 -70.0824 -91.3357 -1177.8 GPRESSAVG: 1481600 639.077 -71.576 -76.8529 -73.1335 577.318 -42.0737 -66.1375 -100.929 -1184.8 ENERGY: 1481600 6227.7317 12271.3161 4955.2174 252.7490 -113191.0298 1268.0392 5.6413 0.0000 35028.6022 -53181.7329 306.8988 -88210.3351 -52991.5772 307.9692 -12002.6694 72.0142 455668.9664 9.6950 10.5330 SMD 1481700 -16.6154 -7.14274 -9.09431 0 0 -119.745 PRESSURE: 1481700 -11373.8 10.093 91.7979 10.093 -11635.3 35.9121 93.9396 -7.38767 -13414.8 GPRESSURE: 1481700 837.094 -113.069 312.824 -80.4093 869.768 -71.8658 226.773 -95.434 -1126.76 PRESSAVG: 1481700 603.409 -38.625 40.5148 -38.625 697.358 -22.4028 42.6675 -63.6035 -1257.19 GPRESSAVG: 1481700 606.641 -53.5325 46.3712 -46.7996 702.558 -19.4241 33.6976 -66.2536 -1253.56 ENERGY: 1481700 6227.2210 12146.4969 4977.8420 244.5264 -113663.3019 1410.4772 6.3174 0.0000 35412.0655 -53238.3556 310.2585 -88650.4211 -53047.1892 307.5385 -12141.3032 193.3688 454959.3012 14.5253 18.5479 SMD 1481800 -16.1306 -7.30627 -9.36853 0 0 -24.828 PRESSURE: 1481800 -11156.8 -98.3201 298.214 -98.3201 -11474.2 -129.362 297.26 -168.257 -13110.2 GPRESSURE: 1481800 959.071 41.9356 284.924 -12.6657 365.283 -85.5808 289.421 -73.6126 -1159.32 PRESSAVG: 1481800 588.628 -77.1073 69.7348 -77.1073 620.799 64.7866 70.7195 22.8744 -1281.2 GPRESSAVG: 1481800 575.748 -74.075 66.0578 -69.3982 620.635 63.9476 75.2741 24.7654 -1280.52 ENERGY: 1481800 6302.3463 12233.4178 4981.4472 247.0920 -113139.9761 1175.0245 6.0357 0.0000 34930.6200 -53263.9926 306.0404 -88194.6127 -53081.9827 308.2993 -11913.6919 55.0118 455491.8141 -23.9249 -28.0475 SMD 1481900 -16.4043 -7.1779 -8.96998 0 0 -163.63 PRESSURE: 1481900 -11513.4 63.7988 357.449 63.7988 -11610 138.662 361.06 106.055 -13535.1 GPRESSURE: 1481900 719.749 220.392 226.264 77.9178 503.341 245.474 271.083 134.831 -1317.17 PRESSAVG: 1481900 672.907 35.6055 155.902 35.6055 508.567 99.0185 154.589 61.7714 -1274.29 GPRESSAVG: 1481900 693.603 26.6301 156.671 33.8278 507.553 87.5623 160.038 64.1355 -1276.64 ENERGY: 1481900 6433.8961 12198.0853 4990.5170 237.3079 -113530.8205 1307.7653 3.7788 0.0000 35144.8345 -53214.6356 307.9172 -88359.4701 -53032.1837 307.3673 -12219.5022 -31.3593 455273.7099 -30.9403 -25.1629 SMD 1482000 -16.5221 -6.9406 -9.25109 0 0 -66.3197 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1482000 -11174.7 -155.698 46.4684 -155.698 -11631.1 -400.355 53.7348 -430.594 -13695 GPRESSURE: 1482000 874.184 -70.8946 64.5015 -15.3458 602.85 -308.099 -199.129 -146.102 -1348.74 PRESSAVG: 1482000 579.875 -57.6375 130.282 -57.6375 673.363 -3.81719 135.837 -34.6592 -1246.75 GPRESSAVG: 1482000 576.141 -45.0321 133.696 -57.0411 675.809 5.95028 120.567 -33.8944 -1244.72 TIMING: 1482000 CPU: 5106.55, 0.022953/step Wall: 5106.55, 0.022953/step, 36.8332 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1482000 6361.7836 12263.5235 4973.6057 245.0847 -113514.4852 1214.6471 3.2466 0.0000 35165.9597 -53286.6343 308.1023 -88452.5940 -53109.0984 308.8228 -12166.9127 42.7634 455656.4828 2.1630 2.4110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1482000 WRITING COORDINATES TO DCD FILE AT STEP 1482000 WRITING COORDINATES TO RESTART FILE AT STEP 1482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1482000 FINISHED WRITING RESTART VELOCITIES SMD 1482100 -16.0439 -6.91613 -9.65301 0 -0 72.957 PRESSURE: 1482100 -12241.6 57.9644 -85.579 57.9644 -12501.2 -199.943 -84.3484 -226.858 -13677 GPRESSURE: 1482100 102.929 73.1695 -118.138 45.3774 48.5896 -186.168 -190.756 79.5389 -1323.07 PRESSAVG: 1482100 590.861 -49.6408 60.9045 -49.6408 650.255 53.8589 66.201 24.0607 -1261.71 GPRESSAVG: 1482100 584.772 -47.8047 64.7341 -53.6963 654.236 40.934 68.0574 29.61 -1258.03 ENERGY: 1482100 6407.7485 12179.3083 4989.1526 261.1895 -113542.1519 1076.4918 2.1921 0.0000 35270.0485 -53356.0206 309.0142 -88626.0691 -53170.9040 308.5855 -12806.6289 -390.5169 456049.7631 -6.8663 -6.3401 SMD 1482200 -16.5176 -6.70699 -9.63318 0 -0 65.7201 PRESSURE: 1482200 -11760.1 -394.652 330.697 -394.652 -11334.1 -213.288 331.235 -240.099 -13245.9 GPRESSURE: 1482200 821.137 -273.969 206.669 -104.415 1001.28 -44.6604 311.243 -21.0054 -693.396 PRESSAVG: 1482200 567.311 -125.699 94.8044 -125.699 680.571 -34.9377 94.335 -58.1969 -1164.44 GPRESSAVG: 1482200 566.497 -121.249 90.6932 -126.039 672.913 -26.1979 109.217 -74.0292 -1167.44 ENERGY: 1482200 6378.8729 12311.1890 4978.7505 228.2854 -113886.1839 1538.1816 2.6456 0.0000 35104.1483 -53344.1105 307.5607 -88448.2588 -53160.0580 308.5957 -12113.3603 376.3413 455051.2940 27.8134 23.9899 SMD 1482300 -16.7618 -6.71332 -9.55642 0 -0 38.7065 PRESSURE: 1482300 -12570.3 0.628846 66.2533 0.628846 -11925.4 -47.0971 67.3288 -73.7554 -13753 GPRESSURE: 1482300 66.0616 -115.511 109.15 190.228 354.351 -80.5426 45.3798 64.7803 -1298.13 PRESSAVG: 1482300 569.37 -108.455 132.754 -108.455 598.532 -18.8279 135.982 -48.722 -1155.29 GPRESSAVG: 1482300 566.757 -117.288 131 -98.638 594.873 -20.1091 118.828 -43.6457 -1153.8 ENERGY: 1482300 6323.4327 12113.2786 5015.9406 246.3617 -113564.4912 1175.1128 2.4567 0.0000 35377.0312 -53310.8768 309.9515 -88687.9081 -53123.1102 308.6280 -12749.5367 -292.5717 455565.0729 4.2026 2.6095 SMD 1482400 -16.9925 -7.11196 -9.87127 0 -0 147.736 PRESSURE: 1482400 -11931.6 62.3194 380.372 62.3194 -11480.4 -48.5809 381.452 -79.348 -12719.6 GPRESSURE: 1482400 506.92 -99.8521 344.295 186.127 955.638 -176.459 138.744 159.904 -726.143 PRESSAVG: 1482400 545.429 -72.5873 97.4845 -72.5873 699.149 -41.415 98.156 -72.7246 -1158.12 GPRESSAVG: 1482400 548.574 -69.9308 98.9329 -71.3326 695.58 -35.3527 99.3998 -72.7242 -1159.04 ENERGY: 1482400 6262.0239 12091.4843 5040.7598 232.9795 -113608.4243 1385.1329 2.6461 0.0000 35265.8632 -53327.5345 308.9776 -88593.3977 -53133.4770 308.5707 -12043.8779 245.4717 455270.3370 28.8206 28.3709 SMD 1482500 -16.6206 -7.00373 -9.88767 0 -0 153.088 PRESSURE: 1482500 -12433.1 -59.1444 142.869 -59.1444 -12005 -39.6227 139.442 -58.1391 -12952.3 GPRESSURE: 1482500 109.649 -152.897 -151.141 22.752 198.136 186.727 222.103 27.3405 -1028.81 PRESSAVG: 1482500 595.65 -91.2964 99.9234 -91.2964 562.288 -15.7897 99.1835 -39.8235 -1084.61 GPRESSAVG: 1482500 585.816 -86.5212 96.0463 -95.9593 574.646 -29.818 106.1 -36.143 -1092.2 ENERGY: 1482500 6300.1161 12214.3078 4999.8020 248.4533 -113668.1656 1302.3460 1.2814 0.0000 35359.1763 -53242.6827 309.7951 -88601.8590 -53057.3645 308.5532 -12463.4792 -240.3427 455155.6373 24.4428 22.7529 SMD 1482600 -16.417 -7.07249 -9.60594 0 -0 54.8689 PRESSURE: 1482600 -11808.5 8.13473 -40.7967 8.13473 -11643 -312.04 -48.2753 -329.354 -13410 GPRESSURE: 1482600 582.167 6.74598 -69.5423 128.379 531.705 -405.68 -52.4627 -341.572 -1176.26 PRESSAVG: 1482600 566.636 -69.7275 127.183 -69.7275 632.497 -116.946 122.35 -137.252 -1264.11 GPRESSAVG: 1482600 560.556 -59.7883 127.696 -72.5433 629.816 -103.39 130.104 -148.518 -1257.41 ENERGY: 1482600 6336.1128 12314.9179 4971.5627 243.7337 -113515.7584 1151.4791 1.6224 0.0000 35220.3332 -53275.9964 308.5787 -88496.3296 -53091.2052 309.4757 -12287.1783 -20.7971 455885.8536 -21.6596 -22.3448 SMD 1482700 -16.6772 -6.98518 -9.30081 0 0 -51.4806 PRESSURE: 1482700 -11446.6 -319.315 -110.788 -319.315 -11305 193.245 -116.492 174.744 -12625.6 GPRESSURE: 1482700 757.394 -158.527 -89.6316 -176.904 700.655 -51.5891 -129.389 231.533 -923.757 PRESSAVG: 1482700 590.071 -59.9314 82.5018 -59.9314 584.787 -51.0139 74.7083 -68.0096 -1187.74 GPRESSAVG: 1482700 599.905 -71.4329 91.7144 -63.3032 577.782 -53.6267 55.9101 -54.5879 -1190.04 ENERGY: 1482700 6260.6547 12244.7480 5018.0755 248.0952 -113677.5463 1407.7968 1.3382 0.0000 35174.6598 -53322.1781 308.1785 -88496.8379 -53138.0037 309.2494 -11792.3982 178.0974 455627.1699 -4.2948 -4.1185 SMD 1482800 -16.2963 -6.74608 -9.84518 0 -0 137.283 PRESSURE: 1482800 -11243.8 127.329 -114.851 127.329 -11894.8 342.656 -134.344 321.749 -12802.9 GPRESSURE: 1482800 574.181 20.1853 -105.391 116.745 766.646 307.898 -101.35 143.531 -887.398 PRESSAVG: 1482800 654.978 -14.2102 101.646 -14.2102 602.951 68.9136 87.9851 46.0511 -1219.35 GPRESSAVG: 1482800 651.094 -17.4071 94.9289 -16.1687 609.257 63.421 95.3944 45.6876 -1215.37 ENERGY: 1482800 6318.3708 12240.2814 5026.9310 242.0360 -113853.5123 1403.8146 2.5700 0.0000 35298.7750 -53320.7335 309.2659 -88619.5085 -53131.7453 309.0146 -11980.4976 151.1428 455472.4379 12.8584 14.9934 SMD 1482900 -16.5651 -6.55629 -10.3997 0 -0 329.566 PRESSURE: 1482900 -11680.5 203.294 -340.282 203.294 -11617.1 -145.658 -360.168 -176.273 -12898.7 GPRESSURE: 1482900 616.769 -5.08431 -90.4947 -50.6973 710.364 -257.859 -143.195 14.7884 -719.023 PRESSAVG: 1482900 647.66 -7.69059 -3.6165 -7.69059 540.111 -35.3998 -23.4077 -61.714 -1204.79 GPRESSAVG: 1482900 653.11 -8.95392 -0.446431 -6.7959 546.349 -38.5815 -15.4356 -61.5103 -1199.95 ENERGY: 1482900 6334.9681 12104.2714 4989.6554 257.6678 -113605.4328 1306.0821 3.7460 0.0000 35314.0467 -53294.9954 309.3997 -88609.0421 -53105.1534 308.8600 -12065.4450 202.7033 455869.4310 -5.6718 -0.1649 SMD 1483000 -16.9552 -6.61863 -10.4401 0 -0 343.277 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1483000 -11595.7 414.762 -118.887 414.762 -11910.3 -221.056 -134.2 -244.375 -13756.4 GPRESSURE: 1483000 635.517 42.7949 53.544 203.304 453.369 -71.7696 143.846 2.62615 -1612.9 PRESSAVG: 1483000 732.366 27.7247 81.2858 27.7247 603.204 72.6386 66.1204 48.8491 -1279.32 GPRESSAVG: 1483000 730.038 27.0955 81.1242 13.5142 595.367 75.0695 50.0461 44.6265 -1280.54 TIMING: 1483000 CPU: 5129.47, 0.0229247/step Wall: 5129.47, 0.0229247/step, 36.7814 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1483000 6361.0180 12171.0936 5025.8539 254.3579 -113634.2553 1347.9053 2.2120 0.0000 35255.0103 -53216.8043 308.8825 -88471.8146 -53031.2219 308.1086 -12420.7870 -174.6713 455968.9465 18.7510 14.9561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1483000 WRITING COORDINATES TO DCD FILE AT STEP 1483000 WRITING COORDINATES TO RESTART FILE AT STEP 1483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1483000 FINISHED WRITING RESTART VELOCITIES SMD 1483100 -16.566 -6.32731 -10.1256 0 -0 233.644 PRESSURE: 1483100 -11342.3 -89.9422 167.762 -89.9422 -12330 56.8798 153.593 32.4201 -13835 GPRESSURE: 1483100 807.997 -99.1293 -147.405 -51.0889 139.14 -121.536 211.19 -12.6165 -1776.16 PRESSAVG: 1483100 742.775 15.8343 27.0847 15.8343 514.12 94.2293 9.36577 71.1921 -1246.51 GPRESSAVG: 1483100 748.42 14.6084 20.4356 36.1287 506.576 90.8002 25.5793 75.1325 -1249.21 ENERGY: 1483100 6398.9647 12238.6557 5041.7552 234.4311 -113514.5847 1327.3234 2.6523 0.0000 35080.1477 -53190.6546 307.3504 -88270.8023 -53008.4521 308.9960 -12502.4271 -276.3422 455811.3621 3.4634 1.9281 SMD 1483200 -16.7713 -6.51833 -9.73614 0 -0 98.0125 PRESSURE: 1483200 -11988.9 259.192 286.109 259.192 -11944.1 -231.719 269.553 -257.658 -12931.3 GPRESSURE: 1483200 358.007 122.108 153.1 99.9994 634.138 -141.286 122.266 -123.315 -939.758 PRESSAVG: 1483200 691.243 12.428 46.0401 12.428 466.656 32.9373 28.9027 10.1305 -1126.93 GPRESSAVG: 1483200 686.15 15.8823 42.7958 7.67505 473.527 46.7075 22.0871 3.84054 -1131.3 ENERGY: 1483200 6289.6705 12213.6475 4962.2928 226.2137 -113310.7305 1150.4215 2.5840 0.0000 35239.5452 -53226.3552 308.7470 -88465.9004 -53044.4368 309.1202 -12288.1105 17.4625 455609.1692 10.3227 9.4596 LDB: ============= START OF LOAD BALANCING ============== 5141.66 LDB: ============== END OF LOAD BALANCING =============== 5141.66 SMD 1483300 -16.6583 -6.36347 -9.77939 0 -0 112.69 PRESSURE: 1483300 -11743 -26.9296 201.355 -26.9296 -11483.4 -148.637 191.877 -174.561 -13318 GPRESSURE: 1483300 599.432 2.51092 182.066 -98.2766 858.269 -42.3037 205.415 -77.2693 -1095.68 PRESSAVG: 1483300 559.941 72.1485 14.3061 72.1485 595.942 -21.9303 1.00092 -48.0865 -1186.66 GPRESSAVG: 1483300 567.124 79.8359 19.817 74.0279 591.599 -26.4664 2.98217 -44.6684 -1184.87 ENERGY: 1483300 6243.6027 12250.1899 5001.8915 253.6087 -113665.5277 1328.7949 3.1660 0.0000 35351.6405 -53232.6336 309.7291 -88584.2741 -53039.7913 308.6273 -12181.4771 120.6734 454601.8794 -10.2591 -8.7173 LDB: ============= START OF LOAD BALANCING ============== 5143.94 LDB: TIME 5143.94 LOAD: AVG 1.51214 MAX 1.5499 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22982 LDB: TIME 5143.94 LOAD: AVG 1.51214 MAX 1.5499 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22982 LDB: ============== END OF LOAD BALANCING =============== 5143.94 SMD 1483400 -16.407 -6.1707 -9.73911 0 -0 98.3498 PRESSURE: 1483400 -11075.6 172.517 50.1757 172.517 -11764.3 73.7554 39.4382 54.1397 -13478.9 GPRESSURE: 1483400 1479.42 12.296 54.0046 111.854 798.909 -170.712 -80.787 -45.9676 -1140.34 PRESSAVG: 1483400 690.306 19.0454 144.573 19.0454 556.371 -51.7571 133.699 -72.7397 -1228.2 GPRESSAVG: 1483400 684.285 10.3027 146.606 18.5749 569.96 -58.7273 133.075 -69.3728 -1230.97 ENERGY: 1483400 6321.8533 12262.8149 4991.2824 239.8899 -113674.4259 1375.1539 2.9755 0.0000 35252.7011 -53227.7549 308.8622 -88480.4560 -53042.4870 309.5630 -12106.2807 379.3285 454504.4006 6.1588 7.7592 SMD 1483500 -16.2058 -6.41258 -9.65063 0 -0 67.2666 PRESSURE: 1483500 -11860.2 33.3189 279.252 33.3189 -11850.4 -45.5501 279.491 -61.9783 -13089.7 GPRESSURE: 1483500 420.995 69.5394 271.977 17.1491 441.266 -219.819 6.65353 -87.8718 -1107.25 PRESSAVG: 1483500 562.963 41.344 41.8498 41.344 665.453 1.55752 36.0494 -14.125 -1169.06 GPRESSAVG: 1483500 552.389 46.0578 36.956 39.3362 657.126 4.94149 36.1075 -14.8769 -1163.52 ENERGY: 1483500 6395.2257 12185.0741 5012.8551 255.3300 -113406.2158 1040.3005 1.4229 0.0000 35204.5441 -53311.4633 308.4403 -88516.0075 -53124.6968 308.7716 -12266.7537 -81.6633 455380.4842 19.7839 15.3319 SMD 1483600 -16.2067 -6.28483 -8.94656 0 0 -177.67 PRESSURE: 1483600 -11732 -123.238 -7.53449 -123.238 -11539.5 241.853 -3.28609 217.222 -13286.2 GPRESSURE: 1483600 565.042 -139.072 -48.0892 -160.665 586.636 224.17 -120.421 137.679 -1293.25 PRESSAVG: 1483600 664.375 72.6752 12.6611 72.6752 622.785 88.1754 16.5925 67.1197 -1267.52 GPRESSAVG: 1483600 671.491 62.4407 26.3229 63.1317 612.659 88.0949 21.5666 62.2626 -1275.38 ENERGY: 1483600 6351.1909 12227.3657 5023.8422 247.1124 -113412.1576 1213.9872 2.0046 0.0000 35059.4003 -53287.2543 307.1687 -88346.6546 -53107.5970 308.4589 -12185.9277 -47.1916 455934.8514 6.5468 2.9245 SMD 1483700 -16.3691 -6.42944 -9.12384 0 0 -116.433 PRESSURE: 1483700 -10992.6 301.392 -47.7691 301.392 -11633 397.097 -42.6177 366.669 -12997.6 GPRESSURE: 1483700 1083.97 90.8349 -165.919 108.247 888.027 426.316 -67.8677 258.349 -788.575 PRESSAVG: 1483700 772.516 -50.3203 34.5733 -50.3203 520.144 90.4378 39.9862 63.1239 -1307.25 GPRESSAVG: 1483700 766.905 -37.329 30.6937 -39.6204 527.761 93.9498 47.1377 66.6584 -1306.47 ENERGY: 1483700 6306.2974 12158.4764 5052.5049 261.9325 -113629.5874 1420.2991 3.5450 0.0000 35188.4168 -53238.1154 308.2990 -88426.5322 -53056.1724 309.2410 -11874.4005 394.4726 455050.1602 -4.8623 -3.9331 SMD 1483800 -16.4229 -6.40483 -9.16683 0 0 -101.846 PRESSURE: 1483800 -11587.9 181.8 105.865 181.8 -12205.9 234.605 108.302 203.15 -13711.6 GPRESSURE: 1483800 152.212 65.0447 144.025 12.0057 -91.3995 149.747 174.73 56.7316 -1835.5 PRESSAVG: 1483800 700.296 -7.16724 100.092 -7.16724 534.452 144.738 102.931 110.215 -1292.72 GPRESSAVG: 1483800 709.903 -12.7117 102.905 -2.46532 539.398 142.186 97.2438 110.922 -1291.32 ENERGY: 1483800 6417.4156 12212.3516 5029.1344 253.3542 -113345.8094 1179.9875 3.4288 0.0000 34887.3532 -53362.7842 305.6613 -88250.1374 -53180.8399 307.3730 -12501.8317 -591.5613 456114.2638 -19.3248 -14.0074 SMD 1483900 -16.3845 -6.5835 -9.6446 0 -0 63.7803 PRESSURE: 1483900 -11595.5 42.0343 -140.362 42.0343 -11602.3 351.194 -139.842 313.927 -13606.5 GPRESSURE: 1483900 577.187 -44.1782 -49.7665 44.9805 771.225 270.333 125.483 321.521 -1615.93 PRESSAVG: 1483900 769.622 11.1201 126.071 11.1201 609.188 42.8944 126.64 7.7071 -1272.38 GPRESSAVG: 1483900 775.775 19.9564 128.582 -0.0179795 600.033 41.4323 126.318 3.9974 -1265.82 ENERGY: 1483900 6331.8782 12294.5771 5009.1079 232.7411 -113619.3010 1277.1105 4.5325 0.0000 35171.6472 -53297.7064 308.1521 -88469.3537 -53114.7758 308.7334 -12268.1199 -89.1719 456331.0738 35.4777 36.6627 SMD 1484000 -16.6047 -6.64337 -10.003 0 -0 187.947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1484000 -11507.4 -77.8758 -78.2102 -77.8758 -11719.3 504.602 -85.8793 472.261 -13472.7 GPRESSURE: 1484000 857.308 -74.7323 -44.2884 -27.7276 925.256 346.239 45.4582 300.143 -1068.1 PRESSAVG: 1484000 856.55 85.5592 74.306 85.5592 517.027 155.283 69.1288 121.17 -1290.41 GPRESSAVG: 1484000 846.671 81.7742 64.3474 91.7911 526.51 165.203 77.4471 109.309 -1288.07 TIMING: 1484000 CPU: 5152.47, 0.0229948/step Wall: 5152.47, 0.0229948/step, 36.8875 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1484000 6378.3289 12123.2950 5059.3550 273.0682 -113586.1177 1361.6505 5.3921 0.0000 35120.3539 -53264.6741 307.7027 -88385.0280 -53088.8221 309.0020 -12233.1070 238.1545 454532.7460 27.7210 28.3691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1484000 WRITING COORDINATES TO DCD FILE AT STEP 1484000 WRITING COORDINATES TO RESTART FILE AT STEP 1484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1484000 FINISHED WRITING RESTART VELOCITIES SMD 1484100 -17.0279 -6.65777 -10.2291 0 -0 266.142 PRESSURE: 1484100 -11663.6 179.976 -68.9366 179.976 -11919 99.1991 -70.5706 66.1936 -13910.1 GPRESSURE: 1484100 640.485 105.153 83.8515 330.341 334.48 -79.3514 -115.307 -50.5271 -1500.71 PRESSAVG: 1484100 655.514 0.924468 165.707 0.924468 597.837 50.1152 161.184 19.4638 -1276.93 GPRESSAVG: 1484100 658.85 6.08282 168.39 -6.88614 597.567 40.3929 153.695 23.5788 -1283.03 ENERGY: 1484100 6361.4019 12158.8727 5059.0790 255.6441 -113507.1167 1265.7407 4.6833 0.0000 35097.5880 -53304.1070 307.5032 -88401.6950 -53119.0408 308.4197 -12497.5669 -175.2473 455477.1844 -7.8590 -8.8698 SMD 1484200 -17.1613 -6.8588 -9.90229 0 -0 152.261 PRESSURE: 1484200 -11197.2 223.723 -86.1487 223.723 -11208.4 221.325 -91.5574 202.892 -12955.7 GPRESSURE: 1484200 1359.43 75.1017 -73.7278 -6.95272 1179.43 248.217 65.291 189.068 -369.619 PRESSAVG: 1484200 586.948 132.687 -2.47678 132.687 674.309 100.878 -3.8374 77.581 -1175.64 GPRESSAVG: 1484200 589.864 117.519 -3.63064 139.995 664.849 105.154 -9.2911 82.1569 -1169.72 ENERGY: 1484200 6345.2589 12188.0539 5054.9414 247.1478 -113952.5707 1539.7908 2.5953 0.0000 35143.6018 -53431.1808 307.9064 -88574.7826 -53251.8527 308.2763 -11787.1140 723.0797 454538.3262 28.5394 28.3300 SMD 1484300 -16.8647 -6.94912 -9.65075 0 -0 64.5278 PRESSURE: 1484300 -11781.2 233.043 -215.921 233.043 -11952.8 -162.029 -222.415 -183.513 -13859.7 GPRESSURE: 1484300 441.8 161.392 -41.0272 45.9022 471.793 -250.533 -90.1563 -110.598 -1365.68 PRESSAVG: 1484300 751.081 156.403 150.991 156.403 546.606 12.8411 145.757 -6.18211 -1342.16 GPRESSAVG: 1484300 747.265 172.492 148.211 150.361 536.679 14.9286 148.145 -6.11138 -1338.42 ENERGY: 1484300 6363.3186 12176.1473 5113.1669 270.3612 -113513.4164 1199.9628 2.6170 0.0000 34972.5003 -53415.3424 306.4073 -88387.8427 -53238.2999 307.7025 -12531.2398 -150.6972 455864.8336 -14.8260 -18.1591 SMD 1484400 -16.774 -7.03763 -9.29944 0 0 -57.8611 PRESSURE: 1484400 -11542.5 264.825 -350.031 264.825 -11936.6 577.541 -352.677 548.963 -13064.6 GPRESSURE: 1484400 377.678 -1.50093 -237.015 198.017 304.551 369.369 -288.947 345.243 -952.218 PRESSAVG: 1484400 610.366 81.2049 97.0166 81.2049 520.864 131.271 93.0601 107.144 -1221.43 GPRESSAVG: 1484400 606.6 66.2345 102.204 82.2437 530.299 126.553 85.5633 102.401 -1244.28 ENERGY: 1484400 6371.3570 12166.9848 5033.6617 262.7764 -113611.0639 1242.8927 3.8595 0.0000 35067.1856 -53462.3463 307.2369 -88529.5319 -53280.9185 307.6957 -12181.2192 -89.9963 455209.0842 -30.0677 -35.7950 SMD 1484500 -16.603 -6.94455 -9.3816 0 0 -29.6692 PRESSURE: 1484500 -11616.6 374.854 249.889 374.854 -11348.3 217.381 253.252 182.163 -13622.9 GPRESSURE: 1484500 602.968 333.773 122.357 210.98 670.253 97.0311 217.39 83.349 -1370.7 PRESSAVG: 1484500 747.562 155.249 94.4655 155.249 535.97 -1.36995 94.1825 -30.1308 -1240.27 GPRESSAVG: 1484500 755.916 155.853 87.6859 150.732 542.807 -5.73607 97.1147 -26.4978 -1230.63 ENERGY: 1484500 6349.9487 12173.1775 5006.2232 250.1162 -113825.7918 1339.4819 4.7506 0.0000 35266.2622 -53435.8315 308.9811 -88702.0938 -53246.3826 307.7805 -12195.9465 -32.4935 454759.4037 14.4213 22.6962 SMD 1484600 -17.0901 -6.91023 -9.36203 0 0 -36.8123 PRESSURE: 1484600 -11779.5 83.904 -120.715 83.904 -12095.3 171.559 -126.694 151.979 -14023 GPRESSURE: 1484600 273.078 -20.0384 176.44 118.088 208.227 5.00485 -24.8505 95.2779 -1978.57 PRESSAVG: 1484600 772.423 61.2554 23.4151 61.2554 537.306 111.974 21.5129 83.3775 -1295.49 GPRESSAVG: 1484600 766.238 70.5555 29.462 65.1985 535.732 114.775 24.7078 82.338 -1285.86 ENERGY: 1484600 6276.2203 12219.4680 5013.8820 272.3853 -113483.0193 1149.5410 4.6873 0.0000 35162.6215 -53384.2140 308.0730 -88546.8355 -53193.3978 308.4467 -12632.6107 -499.0898 455667.9210 4.7451 5.3696 SMD 1484700 -17.1372 -6.73471 -9.82055 0 -0 122.126 PRESSURE: 1484700 -11262 507.421 -59.939 507.421 -11662.5 -408.602 -68.4292 -424.204 -13534.7 GPRESSURE: 1484700 945.968 268.97 47.6436 84.9524 1002.18 -371.643 -22.6807 -313.842 -891.873 PRESSAVG: 1484700 672.635 32.2795 37.357 32.2795 576.63 -17.1053 29.4506 -34.9003 -1186.26 GPRESSAVG: 1484700 673.863 31.4384 42.8381 25.7024 574.304 -7.19802 22.1618 -22.5549 -1190.49 ENERGY: 1484700 6352.5533 12214.3929 5051.1949 253.1394 -113894.1793 1571.5099 4.3223 0.0000 35147.3784 -53299.6882 307.9395 -88447.0665 -53117.9956 308.3302 -12153.0588 352.0920 455674.9783 21.0029 19.2244 SMD 1484800 -16.964 -7.25166 -10.2964 0 -0 287.097 PRESSURE: 1484800 -11717.7 350.354 113.853 350.354 -12316.2 19.0951 95.3515 4.17453 -13820.4 GPRESSURE: 1484800 256.103 40.7129 86.8453 194.812 96.1203 56.6945 93.814 67.1056 -1657.71 PRESSAVG: 1484800 755.359 50.5023 119.509 50.5023 483.535 -173.905 105.463 -191.056 -1246 GPRESSAVG: 1484800 748.374 43.9762 117.072 61.6248 477.454 -175.453 111.437 -197.386 -1252.76 ENERGY: 1484800 6334.7134 12328.7082 4983.2607 259.4708 -113513.4388 1280.5329 4.4731 0.0000 34983.5132 -53338.7666 306.5038 -88322.2798 -53154.1346 308.2948 -12618.1104 -435.1608 455869.8160 -2.3677 -8.9759 SMD 1484900 -16.6832 -7.06108 -9.70009 0 -0 79.5832 PRESSURE: 1484900 -11935.5 215.957 -39.3945 215.957 -11738.9 0.0167557 -47.032 -16.991 -12943.7 GPRESSURE: 1484900 489.2 26.237 -28.5812 -169.93 538.98 252.521 96.3153 153.739 -906.196 PRESSAVG: 1484900 619.006 -1.45428 105.339 -1.45428 499.746 -100.039 89.3808 -113.372 -1042.56 GPRESSAVG: 1484900 622.318 7.30048 95.5253 -5.62101 499.065 -98.1215 95.146 -106.14 -1042.84 ENERGY: 1484900 6321.3046 12156.6523 4997.4505 266.3334 -113557.4097 1209.7141 2.7330 0.0000 35214.0304 -53389.1914 308.5234 -88603.2218 -53200.7420 307.5694 -12206.0524 40.6615 455386.4849 25.3988 26.1804 SMD 1485000 -16.5964 -7.3328 -9.55526 0 -0 28.9242 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1485000 -11329.4 25.5484 106.987 25.5484 -11606.4 -344.087 103.074 -354.418 -13079.9 GPRESSURE: 1485000 924.127 44.3758 170.85 -156.404 889.179 -336.929 42.604 -212.094 -946.186 PRESSAVG: 1485000 670.704 -9.79711 135.393 -9.79711 571.9 -109.525 132.413 -121.816 -1145.72 GPRESSAVG: 1485000 672.601 -10.7705 139.994 -4.98803 571.808 -114.336 130.794 -130.623 -1142.98 TIMING: 1485000 CPU: 5175.35, 0.0228873/step Wall: 5175.35, 0.0228873/step, 36.7086 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1485000 6324.1557 12241.7591 5012.1040 267.2270 -113857.6289 1548.8394 2.8255 0.0000 35077.8322 -53382.8860 307.3301 -88460.7182 -53199.4963 307.9383 -12005.2193 289.0399 454902.0650 32.2946 33.8095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1485000 WRITING COORDINATES TO DCD FILE AT STEP 1485000 WRITING COORDINATES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART VELOCITIES SMD 1485100 -16.0567 -6.79334 -9.74192 0 -0 93.4227 PRESSURE: 1485100 -11183.6 -153.726 273.613 -153.726 -11791.6 -347.218 272.052 -357.566 -13454.6 GPRESSURE: 1485100 753.553 -70.5297 178.856 -128.351 417.213 -342.31 171.383 -172.579 -1199.11 PRESSAVG: 1485100 756.925 5.33621 151.851 5.33621 473.154 -160.077 146.44 -168.942 -1303.55 GPRESSAVG: 1485100 758.96 15.1521 153.101 3.34932 479.495 -161.803 146.774 -162.917 -1305.21 ENERGY: 1485100 6362.9313 12094.4830 5039.3335 256.2536 -113648.7592 1108.8041 4.0178 0.0000 35292.0786 -53490.8574 309.2072 -88782.9360 -53299.5194 308.2512 -12143.2584 -9.4484 455632.7054 -24.4909 -22.2502 SMD 1485200 -16.3076 -7.28422 -9.87186 0 -0 138.214 PRESSURE: 1485200 -11293.9 48.5763 38.2865 48.5763 -11768.1 23.8205 32.7861 11.4996 -13434.6 GPRESSURE: 1485200 655.273 -89.3831 156.627 37.0767 491.168 -37.389 -14.3133 5.17001 -1272.35 PRESSAVG: 1485200 713.08 -13.2143 71.7465 -13.2143 475.704 -113.694 68.47 -122.314 -1104.02 GPRESSAVG: 1485200 711.492 -31.0304 64.9335 -10.2359 469.897 -116.497 69.5778 -127.467 -1099.99 ENERGY: 1485200 6414.4733 12289.3100 5009.8115 241.3194 -113742.0705 1281.1942 4.2682 0.0000 35021.3756 -53480.3182 306.8355 -88501.6938 -53300.1532 308.5625 -12165.4997 -41.9688 455213.3532 28.2533 27.1321 SMD 1485300 -15.9117 -6.92447 -9.34996 0 0 -43.4396 PRESSURE: 1485300 -11467.9 218.48 5.76168 218.48 -11891.9 69.6471 2.90352 63.5657 -13660.4 GPRESSURE: 1485300 687.411 189.785 -193.251 293.168 494.679 62.1695 1.5612 71.3338 -1555.98 PRESSAVG: 1485300 741.049 47.7384 90.18 47.7384 472.327 -43.1735 85.3154 -53.673 -1177.8 GPRESSAVG: 1485300 751.906 50.4506 93.2596 47.3404 474.22 -40.3033 77.6152 -50.6603 -1172.49 ENERGY: 1485300 6409.3768 12131.6959 4978.8225 239.3100 -113815.0483 1317.4892 5.2186 0.0000 35256.0837 -53477.0516 308.8919 -88733.1352 -53294.0556 308.7544 -12340.0997 -124.6305 456234.2242 11.8576 17.8781 SMD 1485400 -15.7659 -7.588 -9.24969 0 0 -78.6202 PRESSURE: 1485400 -11002.6 291.497 84.8805 291.497 -11382.4 -189.472 86.966 -201.132 -12508.4 GPRESSURE: 1485400 1164.89 125.538 -10.4149 285.995 968.127 -258.502 108.161 -251.893 -375.106 PRESSAVG: 1485400 628.072 18.7216 65.0166 18.7216 424.261 85.2636 67.1079 75.9833 -1137.44 GPRESSAVG: 1485400 628.853 10.4404 63.809 13.7316 425.705 90.0737 75.2586 73.2152 -1144.76 ENERGY: 1485400 6319.2479 12289.4831 4980.5874 247.8045 -113908.7603 1478.3211 4.0794 0.0000 35099.4733 -53489.7636 307.5198 -88589.2369 -53298.8190 308.1707 -11631.1337 585.9701 455386.8028 -28.3681 -30.0663 SMD 1485500 -16.1648 -7.16142 -8.95917 0 0 -179.89 PRESSURE: 1485500 -12143 434.604 65.5626 434.604 -11932 427.219 74.4724 411.69 -13705.6 GPRESSURE: 1485500 384.832 147.558 156.133 239.861 511.577 151.323 -53.8076 114.623 -1456.85 PRESSAVG: 1485500 715.022 43.4758 45.2113 43.4758 493.423 20.0392 52.5134 5.21251 -1157.35 GPRESSAVG: 1485500 706.511 55.0314 49.9387 47.0431 498.999 16.4277 49.3028 -1.14495 -1159.78 ENERGY: 1485500 6495.7286 12203.5162 5002.0933 261.9953 -113932.5074 1402.6566 5.7603 0.0000 35039.4196 -53521.3376 306.9936 -88560.7572 -53343.3741 307.8439 -12593.5323 -186.8137 455542.2309 17.0307 15.2447 SMD 1485600 -16.257 -7.08651 -9.3085 0 0 -58.8829 PRESSURE: 1485600 -11960.1 233.107 -383.799 233.107 -11519.6 -284.366 -385.021 -303.55 -13521 GPRESSURE: 1485600 728.71 -32.5458 -229.263 121.632 555.882 -112.196 -268.288 -200.712 -1280.76 PRESSAVG: 1485600 662.264 113.275 26.4655 113.275 409.33 -4.06759 28.1836 -23.9987 -1145.57 GPRESSAVG: 1485600 664.364 118.616 23.9594 107.776 402.397 -10.0466 26.5087 -14.4514 -1139.92 ENERGY: 1485600 6335.3429 12297.2860 4981.3634 259.4851 -113777.2938 1307.7579 5.2655 0.0000 35196.3445 -53394.4484 308.3685 -88590.7929 -53208.1836 308.4053 -12333.5594 1.2764 455331.1365 -24.6572 -24.3873 SMD 1485700 -16.6692 -6.88371 -9.74614 0 -0 92.804 PRESSURE: 1485700 -11338.7 248.381 204.267 248.381 -11759.6 8.98074 203.388 -18.3313 -13729.3 GPRESSURE: 1485700 1151.58 107.394 278.695 51.4346 426.997 -148.113 132.95 -151.339 -1178.99 PRESSAVG: 1485700 662.832 50.6998 20.9295 50.6998 485.992 -36.3174 21.3857 -55.7832 -1058.18 GPRESSAVG: 1485700 662.894 44.9112 20.4133 56.158 480.565 -33.5358 24.7742 -58.9688 -1058 ENERGY: 1485700 6433.4227 12323.9146 5005.2907 252.1048 -114030.1952 1428.6835 3.5919 0.0000 35275.1501 -53308.0369 309.0589 -88583.1870 -53122.2601 309.4005 -12275.8682 133.1965 455602.2441 30.2162 28.4875 SMD 1485800 -17.0388 -6.87698 -9.78287 0 -0 105.214 PRESSURE: 1485800 -11764.2 300.345 267.126 300.345 -11784.3 407.232 263.221 383.582 -14256.3 GPRESSURE: 1485800 775.829 135.724 169.413 60.9733 486.183 94.4422 328.365 24.9196 -1902.06 PRESSAVG: 1485800 736.529 14.7748 91.0213 14.7748 521.094 -47.3936 88.9456 -73.383 -1266.64 GPRESSAVG: 1485800 728.404 25.5904 98.7763 0.295007 529.584 -46.239 86.024 -69.2757 -1271.42 ENERGY: 1485800 6443.5910 12051.8498 4973.3092 261.3803 -113568.2410 1327.1390 3.7260 0.0000 35258.2809 -53248.9647 308.9111 -88507.2456 -53068.3542 309.1190 -12601.6184 -213.3506 456665.8034 -3.0050 -4.4779 SMD 1485900 -16.9705 -6.78581 -9.42854 0 0 -18.225 PRESSURE: 1485900 -11109.1 279.944 -213.073 279.944 -10998.6 18.01 -219.345 -12.1854 -12901.6 GPRESSURE: 1485900 1147.45 -18.7729 -63.575 43.198 999.5 -105.958 -78.692 -122.585 -708.549 PRESSAVG: 1485900 679.641 79.9425 83.1413 79.9425 487.54 12.2819 78.6756 -12.3151 -1186.5 GPRESSAVG: 1485900 677.709 68.905 71.2482 92.3664 492.452 9.25672 91.0345 -25.9018 -1192.31 ENERGY: 1485900 6402.4344 12160.6282 4969.2810 236.8784 -113655.6615 1491.1124 5.8452 0.0000 35057.1783 -53332.3037 307.1492 -88389.4820 -53151.2735 308.1588 -11669.7546 479.4681 455746.0618 -6.4397 -7.3827 SMD 1486000 -16.6574 -6.94957 -9.5076 0 -0 8.8937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1486000 -11956.7 530.882 34.1103 530.882 -11788.4 53.5221 26.7437 29.3467 -13222.5 GPRESSURE: 1486000 205.358 217.016 61.2091 185.428 141.743 -167.712 -12.7508 19.2991 -1205.12 PRESSAVG: 1486000 652.042 35.3824 131.588 35.3824 456.451 -86.956 125.217 -111.67 -1157.27 GPRESSAVG: 1486000 658.987 33.0042 135.26 37.9188 452.561 -79.5026 118.395 -94.2481 -1154.6 TIMING: 1486000 CPU: 5198.25, 0.0228913/step Wall: 5198.25, 0.0228913/step, 36.7088 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1486000 6343.2017 12251.9470 4962.0484 240.7418 -113663.0902 1307.1499 4.7539 0.0000 35235.0144 -53318.2330 308.7073 -88553.2475 -53129.2131 308.2592 -12322.5173 -286.0069 457214.6440 -16.2576 -14.3498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1486000 WRITING COORDINATES TO DCD FILE AT STEP 1486000 WRITING COORDINATES TO RESTART FILE AT STEP 1486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1486000 FINISHED WRITING RESTART VELOCITIES SMD 1486100 -16.2007 -6.98723 -9.43881 0 0 -15.3497 PRESSURE: 1486100 -11770.8 339.439 217.192 339.439 -11571.4 -172.476 212.722 -194.235 -13027.6 GPRESSURE: 1486100 377.876 212.476 122.815 136.166 553.057 -138.004 283.827 -118.019 -1142.46 PRESSAVG: 1486100 658.213 55.8337 132.42 55.8337 504.599 -4.92986 125.522 -29.1343 -1195.24 GPRESSAVG: 1486100 653.924 57.7647 120.822 56.2441 502.911 -8.95029 122.266 -30.785 -1193.18 ENERGY: 1486100 6377.9111 12116.0215 4996.9756 251.7340 -113700.0747 1417.3062 3.4042 0.0000 35284.5341 -53252.1880 309.1411 -88536.7221 -53064.7767 308.6205 -12123.2414 -70.5094 456927.6376 -10.8101 -12.1153 SMD 1486200 -16.2053 -7.11486 -9.14682 0 0 -117.133 PRESSURE: 1486200 -11758.1 92.7097 315.976 92.7097 -11919.4 -254.606 313.112 -277.136 -12745.2 GPRESSURE: 1486200 280.007 159.584 278.452 -168.637 485.388 -282.172 209.324 -283.557 -930.506 PRESSAVG: 1486200 626.79 11.2771 85.5118 11.2771 472.919 -23.5317 83.2112 -44.9868 -1037.13 GPRESSAVG: 1486200 635.958 21.062 83.1092 13.3609 478.162 -14.6485 82.8737 -62.6958 -1047.69 ENERGY: 1486200 6442.7713 12197.8066 5015.1956 262.5930 -113802.4796 1481.5974 3.2618 0.0000 35179.3391 -53219.9147 308.2195 -88399.2538 -53035.4815 307.9667 -12140.8785 -55.0369 456755.0436 20.8598 22.1426 SMD 1486300 -16.4445 -7.2413 -9.51602 0 -0 10.7759 PRESSURE: 1486300 -11015.2 168.968 402.126 168.968 -11054.8 76.6724 395.373 45.171 -12636.7 GPRESSURE: 1486300 1105.85 -0.636075 218.382 81.5319 1116.02 17.5933 32.9485 -155.41 -432.432 PRESSAVG: 1486300 616.988 1.80077 150.445 1.80077 463.719 -62.9839 144.908 -89.0406 -1066.5 GPRESSAVG: 1486300 611.285 -0.627197 159.896 -6.30223 460.139 -71.4637 145.909 -75.1053 -1053.87 ENERGY: 1486300 6306.0326 12287.1538 4953.4146 252.9072 -113855.1786 1584.4878 4.6933 0.0000 35262.2607 -53204.2285 308.9460 -88466.4892 -53023.7477 308.9877 -11568.9023 596.4796 455841.5203 4.7361 5.8519 SMD 1486400 -16.5519 -6.72492 -9.59604 0 -0 38.2271 PRESSURE: 1486400 -12049.2 -254.292 121.824 -254.292 -11741.1 -4.88311 122.747 -33.9507 -13224.1 GPRESSURE: 1486400 627.087 -240.088 40.0628 -115.011 235.832 37.409 41.0143 -164.063 -1019.16 PRESSAVG: 1486400 524.585 8.64086 234.578 8.64086 562.736 -16.139 233.818 -47.2333 -1078.74 GPRESSAVG: 1486400 530.965 8.32079 238.492 4.63335 563.22 -17.8643 227.612 -51.709 -1073.02 ENERGY: 1486400 6441.6522 12216.3269 4982.4975 256.8376 -113551.5823 1354.1078 4.1057 0.0000 35127.5940 -53168.4605 307.7661 -88296.0545 -52987.4391 308.4698 -12338.1281 -52.0793 457141.7303 2.8587 7.0561 SMD 1486500 -16.8905 -6.89772 -9.84897 0 -0 125.746 PRESSURE: 1486500 -11840.9 56.5431 -156.632 56.5431 -12045.3 -216.882 -156.985 -234.011 -13129.3 GPRESSURE: 1486500 610.057 -26.5308 -92.1968 -13.2712 493.453 -282.394 -30.7089 -324.188 -1057.36 PRESSAVG: 1486500 487.02 3.72031 174.414 3.72031 428.776 -60.328 176.712 -86.7466 -950.118 GPRESSAVG: 1486500 491.943 -4.63606 177.549 14.6386 426.993 -56.6752 184.214 -93.3862 -955.137 ENERGY: 1486500 6421.5358 12357.9305 5044.5002 244.9116 -113756.4104 1462.3244 3.9594 0.0000 35059.4798 -53161.7687 307.1694 -88221.2484 -52977.0937 309.3515 -12338.4934 15.3849 456048.5323 -11.4406 -12.0669 SMD 1486600 -17.1784 -6.53277 -9.64862 0 -0 55.7973 PRESSURE: 1486600 -11881.9 210.163 31.4616 210.163 -12210.4 -458.924 36.2595 -474.892 -13224.1 GPRESSURE: 1486600 770.259 -41.4145 8.62822 -227.533 413.366 -311.053 85.379 -140.854 -1057.74 PRESSAVG: 1486600 544.802 12.8496 112.727 12.8496 588.207 -82.0155 115.855 -97.3502 -1088.01 GPRESSAVG: 1486600 538.411 18.4369 116.569 -5.38157 587.784 -75.8014 124.447 -90.4084 -1093.12 ENERGY: 1486600 6409.8221 12236.6369 5003.8420 237.2222 -113386.6954 1289.4272 4.2014 0.0000 35135.0517 -53070.4919 307.8315 -88205.5436 -52883.7770 309.2371 -12438.7835 41.9616 456940.4524 15.0005 11.0256 SMD 1486700 -17.1957 -6.56847 -9.78682 0 -0 103.461 PRESSURE: 1486700 -11929.9 597.633 -40.2972 597.633 -11180.3 38.5868 -34.2592 26.4634 -12934.5 GPRESSURE: 1486700 530.403 414.267 24.9027 314.83 590.403 -18.1787 -56.1791 -23.683 -880.409 PRESSAVG: 1486700 524.901 85.492 32.8818 85.492 569.73 -5.92671 39.8477 -17.5051 -1076.59 GPRESSAVG: 1486700 516.688 89.276 30.7615 94.524 566.632 -18.8048 17.8093 -14.9889 -1073.85 ENERGY: 1486700 6396.7595 12419.8987 5010.8321 255.4976 -113262.7389 1039.5425 3.0814 0.0000 35029.1481 -53107.9788 306.9036 -88137.1270 -52918.8012 308.2801 -12014.9416 80.1322 456358.0657 6.0125 3.1558 SMD 1486800 -17.1058 -6.61455 -9.82736 0 -0 117.197 PRESSURE: 1486800 -12223.1 230.054 101.663 230.054 -11331 -223.395 104.65 -235.234 -13068 GPRESSURE: 1486800 311.955 48.9797 86.9698 134.346 666.275 -107.754 -14.5038 -133.464 -1196.97 PRESSAVG: 1486800 551.463 75.206 82.0366 75.206 468.906 92.9613 85.6146 80.9864 -1005.67 GPRESSAVG: 1486800 553.524 68.3651 74.701 69.8629 464.654 105.97 96.6267 75.697 -1010.83 ENERGY: 1486800 6349.1137 12173.3353 4920.0100 243.9154 -113477.9462 1246.9432 2.8894 0.0000 35279.6859 -53262.0533 309.0987 -88541.7391 -53075.6091 308.3523 -12207.4043 -72.9126 455774.2156 4.8991 2.4504 SMD 1486900 -17.1101 -6.74427 -9.77508 0 -0 98.6887 PRESSURE: 1486900 -12528 -200.049 549.821 -200.049 -11939 -73.8869 555.901 -81.8847 -12951.9 GPRESSURE: 1486900 87.6721 -156.822 278.684 -100.364 72.5069 116.853 315.904 -73.8733 -1126.78 PRESSAVG: 1486900 461.096 40.5401 124.728 40.5401 550.708 34.2673 127.687 23.433 -1049.84 GPRESSAVG: 1486900 474.143 35.5924 126.247 54.0192 549.746 31.7727 121.636 26.6007 -1044.41 ENERGY: 1486900 6221.6323 12314.6010 4932.4098 245.3181 -113191.3433 1092.7546 3.7266 0.0000 35216.7549 -53164.1460 308.5473 -88380.9009 -52974.4473 308.7813 -12472.9889 -322.2002 456347.6773 -12.6776 -6.8405 SMD 1487000 -16.5404 -6.94495 -9.60848 0 -0 40.4644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1487000 -11479.7 -330.923 397.913 -330.923 -11054.7 -31.4889 399.962 -47.367 -13157.4 GPRESSURE: 1487000 633.223 -173.063 325.614 -11.9197 916.551 20.6194 29.8757 10.6832 -1270.06 PRESSAVG: 1487000 547.607 -55.7423 97.3522 -55.7423 564.229 79.439 98.2469 68.5057 -1133.41 GPRESSAVG: 1487000 529.872 -46.2286 101.001 -60.4975 573.214 70.6462 99.1914 68.9218 -1129.2 TIMING: 1487000 CPU: 5221.24, 0.0229892/step Wall: 5221.24, 0.0229892/step, 36.8594 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1487000 6338.6743 12181.8738 4943.2792 246.7650 -113139.2062 1061.4682 5.3342 0.0000 35198.8506 -53162.9607 308.3904 -88361.8113 -52973.1093 308.7308 -11897.2663 93.2379 455730.8728 -7.1920 -8.7062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1487000 WRITING COORDINATES TO DCD FILE AT STEP 1487000 WRITING COORDINATES TO RESTART FILE AT STEP 1487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1487000 FINISHED WRITING RESTART VELOCITIES SMD 1487100 -16.2013 -7.27728 -9.09365 0 0 -138.731 PRESSURE: 1487100 -11514.3 -242.656 164.355 -242.656 -11545.4 -293.009 166.881 -313.529 -13265.1 GPRESSURE: 1487100 543.161 -231.89 184.009 -192.338 766.553 -292.457 149.626 -152.187 -1286 PRESSAVG: 1487100 649.839 -23.929 63.1161 -23.929 472.009 -62.3631 64.6377 -83.0381 -1213.03 GPRESSAVG: 1487100 650.815 -29.4881 68.8646 -21.1917 475.682 -61.6861 65.2195 -86.577 -1216.42 ENERGY: 1487100 6267.6194 12316.5246 4998.6854 237.4333 -113258.5955 1100.7468 5.7585 0.0000 35118.0428 -53213.7847 307.6824 -88331.8275 -53030.4175 308.7083 -12108.2770 7.9044 456849.3518 -30.3935 -29.9749 SMD 1487200 -16.2129 -7.91445 -8.82387 0 0 -232.8 PRESSURE: 1487200 -11622.5 -0.0709063 410.685 -0.0709063 -11423.6 54.5862 411.659 32.0949 -12886.1 GPRESSURE: 1487200 645.97 -64.4931 250.643 -108.767 812.242 101.358 139.37 70.6118 -620.337 PRESSAVG: 1487200 606.219 34.4442 198.821 34.4442 483.082 -6.89362 201.324 -26.2053 -1039.19 GPRESSAVG: 1487200 619.79 25.7113 189.715 37.5077 481.343 2.91769 210.792 -14.1021 -1032.32 ENERGY: 1487200 6315.7042 12151.8589 4995.3182 249.4269 -113662.1457 1384.5643 9.5463 0.0000 35451.9834 -53103.7433 310.6082 -88555.7267 -52918.1462 310.2474 -11977.4012 279.2916 455428.0319 16.7032 22.9369 LDB: ============= START OF LOAD BALANCING ============== 5233.48 LDB: ============== END OF LOAD BALANCING =============== 5233.48 SMD 1487300 -16.2413 -7.51627 -8.6109 0 0 -307.13 PRESSURE: 1487300 -11635.7 200.052 39.8141 200.052 -11522 92.1297 44.3811 70.0943 -13108.9 GPRESSURE: 1487300 688.819 -88.6117 -5.81816 -100.194 679.077 320.345 107.218 112.165 -835.738 PRESSAVG: 1487300 542.951 13.2616 289.777 13.2616 569.144 6.58186 291.734 -19.4221 -1051.48 GPRESSAVG: 1487300 549.228 19.7802 293.291 5.0336 564.266 0.684525 282.905 -23.1822 -1056.94 ENERGY: 1487300 6325.3676 12314.4967 4956.6834 246.9657 -113370.6721 1147.7434 6.5675 0.0000 35393.7024 -52979.1453 310.0976 -88372.8477 -52803.1950 310.5210 -12088.8625 177.3860 455453.0500 20.2059 18.8516 LDB: ============= START OF LOAD BALANCING ============== 5235.78 LDB: TIME 5235.78 LOAD: AVG 1.50021 MAX 1.5352 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21923 LDB: TIME 5235.78 LOAD: AVG 1.50021 MAX 1.5352 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21923 LDB: ============== END OF LOAD BALANCING =============== 5235.79 SMD 1487400 -16.4939 -7.69191 -9.13227 0 0 -126.359 PRESSURE: 1487400 -11751.6 -292.223 136.25 -292.223 -11670.7 37.819 138.247 12.464 -13654.6 GPRESSURE: 1487400 594.391 -269.159 309.468 -291.767 578.813 192.908 243.888 -90.0547 -930.08 PRESSAVG: 1487400 516.213 -59.9802 268.906 -59.9802 573.979 38.3099 272.431 15.0549 -1153.24 GPRESSAVG: 1487400 507.142 -47.3309 265.7 -64.6527 576.16 36.0059 275.923 3.85928 -1152.68 ENERGY: 1487400 6310.2053 12354.3593 4977.6270 239.1549 -113196.3622 1170.0835 5.3799 0.0000 35077.5161 -53062.0362 307.3274 -88139.5523 -52878.2566 308.8797 -12358.9631 81.0413 455968.8622 -21.0164 -23.1256 SMD 1487500 -16.5067 -7.32054 -9.40426 0 0 -32.2188 PRESSURE: 1487500 -11781.4 -194.842 331.361 -194.842 -11933.5 57.8682 332.116 32.3883 -13308.9 GPRESSURE: 1487500 660.951 -384.03 482.357 -151.731 552.276 174.617 445.081 -35.845 -1052.64 PRESSAVG: 1487500 645.201 -184.036 283.389 -184.036 449.567 -60.9826 285.595 -84.2362 -1082.63 GPRESSAVG: 1487500 650.871 -196.349 279.097 -172.12 447.702 -58.4079 285.644 -83.0317 -1076.53 ENERGY: 1487500 6394.3171 12240.0697 4963.6071 240.9201 -113485.3278 1227.1751 4.0264 0.0000 35264.2679 -53150.9445 308.9636 -88415.2124 -52959.8348 308.1825 -12341.2710 53.5282 456992.9858 4.0453 7.3478 SMD 1487600 -16.6192 -7.43259 -9.33955 0 0 -55.0435 PRESSURE: 1487600 -11836.9 -115.03 -75.4081 -115.03 -12129.6 -234.615 -73.6174 -244.628 -13326.5 GPRESSURE: 1487600 564.355 -115.68 39.1763 11.0942 245.551 -38.6985 -86.4214 -121.189 -1287.57 PRESSAVG: 1487600 637.973 -60.6329 126.488 -60.6329 472.509 -37.8383 126.952 -54.8568 -1097.75 GPRESSAVG: 1487600 622.915 -56.0307 123.538 -56.5355 475.66 -37.3803 128.35 -48.9758 -1109.24 ENERGY: 1487600 6418.8091 12263.6111 4979.6359 237.4860 -113505.4294 1204.6433 3.5155 0.0000 35177.1025 -53220.6261 308.1999 -88397.7285 -53040.2053 308.6817 -12431.0178 -159.2217 455990.2515 4.2429 -3.5553 SMD 1487700 -16.6839 -7.34111 -9.23158 0 0 -92.9011 PRESSURE: 1487700 -11967.2 -273.459 -218.378 -273.459 -12397.6 -180.124 -221.303 -196.131 -13762.3 GPRESSURE: 1487700 72.6283 22.0809 -88.9982 -101.888 23.6672 -141.358 -209.862 -71.0488 -1562.08 PRESSAVG: 1487700 718.558 -164.832 86.727 -164.832 405.228 -66.463 86.1053 -76.3221 -1123.17 GPRESSAVG: 1487700 729 -161.033 92.4296 -175.23 397.935 -60.5925 90.5448 -77.0441 -1124.26 ENERGY: 1487700 6433.9916 12393.3870 4944.6144 256.1986 -113426.7058 986.9496 6.8847 0.0000 35248.0343 -53156.6457 308.8214 -88404.6799 -52974.3741 309.1451 -12709.0496 -488.5939 456182.4515 0.2063 0.8929 SMD 1487800 -16.6871 -7.2358 -9.72875 0 -0 79.4657 PRESSURE: 1487800 -11045.7 40.4073 122.956 40.4073 -11648.2 -80.3389 119.902 -92.6008 -13488.2 GPRESSURE: 1487800 1092.47 10.5664 142.226 -25.7002 795.676 -48.2621 185.945 170.741 -1196.97 PRESSAVG: 1487800 780.199 -121.482 74.7221 -121.482 378.22 -51.9231 72.041 -65.549 -1155.87 GPRESSAVG: 1487800 782.795 -128.769 84.3391 -115.828 379.789 -56.7691 63.6427 -59.7817 -1152.03 ENERGY: 1487800 6413.4498 12289.9667 4995.3635 233.8783 -113631.2612 1240.3655 6.9173 0.0000 35190.0624 -53261.2577 308.3134 -88451.3201 -53080.4945 308.8409 -12060.6922 230.3911 456069.2599 0.8510 3.5165 SMD 1487900 -17.0891 -7.21139 -9.70363 0 -0 70.3912 PRESSURE: 1487900 -11302.1 -4.61704 431.848 -4.61704 -11881.6 79.7012 433.961 64.6797 -13425.8 GPRESSURE: 1487900 768.988 -5.66496 237.197 -68.055 363.825 -11.1327 333.557 24.8574 -1227.03 PRESSAVG: 1487900 765.693 -80.4745 139.387 -80.4745 508.652 -57.3638 136.993 -69.0714 -1261.69 GPRESSAVG: 1487900 758.765 -79.184 133.706 -89.7818 517.178 -57.922 141.532 -73.7333 -1261.03 ENERGY: 1487900 6489.7409 12178.2258 4977.8788 241.9519 -113626.7624 1262.4429 5.1439 0.0000 35151.1619 -53320.2164 307.9726 -88471.3783 -53142.1065 308.7375 -12203.1554 -31.4070 455925.7849 4.2188 4.9712 SMD 1488000 -17.3777 -6.87477 -9.38177 0 0 -41.7682 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1488000 -11320.5 -505.717 225.615 -505.717 -11649.4 -5.52919 228.289 -31.9189 -13566.7 GPRESSURE: 1488000 861.303 -346.902 135.584 -130.703 533.669 32.1411 221.382 56.7907 -1267.91 PRESSAVG: 1488000 738.623 -99.4817 134.956 -99.4817 448.43 -55.7522 137.757 -76.2502 -1186.7 GPRESSAVG: 1488000 736.677 -101.708 130.232 -83.0259 443.008 -53.0827 139.835 -69.6704 -1182.02 TIMING: 1488000 CPU: 5244.17, 0.0229358/step Wall: 5244.17, 0.0229358/step, 36.7674 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1488000 6428.2551 12146.5411 5001.5183 253.7451 -113447.4793 1058.1317 4.8063 0.0000 35168.8791 -53385.6024 308.1278 -88554.4816 -53200.5512 309.0941 -12178.8623 42.3557 455983.4045 0.1185 -0.7775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1488000 WRITING COORDINATES TO DCD FILE AT STEP 1488000 WRITING COORDINATES TO RESTART FILE AT STEP 1488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1488000 FINISHED WRITING RESTART VELOCITIES SMD 1488100 -17.6187 -6.83499 -9.57485 0 -0 24.961 PRESSURE: 1488100 -11304.9 208.376 143.665 208.376 -11891.9 -129.802 145.414 -152.287 -13560.3 GPRESSURE: 1488100 950.356 -86.6213 79.684 77.8482 317.587 -112.718 195.692 -168.471 -1374.43 PRESSAVG: 1488100 714.75 -92.4943 81.8279 -92.4943 418.573 -26.1884 84.7132 -48.8255 -1232.12 GPRESSAVG: 1488100 720.977 -92.5541 88.388 -105.961 419.921 -27.9242 88.8257 -57.9949 -1228.1 ENERGY: 1488100 6309.7865 12200.1930 4977.4490 244.7048 -113571.3369 1241.3313 4.0295 0.0000 35272.1004 -53321.7423 309.0322 -88593.8427 -53140.6820 308.1087 -12252.3337 -35.4964 455341.1614 -32.9312 -29.0688 SMD 1488200 -17.4 -6.52514 -9.91682 0 -0 143.411 PRESSURE: 1488200 -11390.4 -100.599 96.7284 -100.599 -11631.9 -254.582 105.691 -265.763 -12841.8 GPRESSURE: 1488200 897.527 -112.79 7.02999 -148.637 595.128 -108.146 50.2823 -54.7928 -750.946 PRESSAVG: 1488200 755.995 -106.761 161.813 -106.761 456.594 -0.541397 169.045 -16.2361 -1170.05 GPRESSAVG: 1488200 761.056 -111.743 161.269 -111.787 447.231 -5.59654 160.551 -19.1307 -1179.45 ENERGY: 1488200 6320.8789 12312.8546 4955.6168 241.8160 -113313.7640 1137.4606 2.0239 0.0000 35080.9487 -53262.1645 307.3575 -88343.1132 -53077.4297 308.1536 -11954.6885 247.2366 456044.6103 14.1805 9.6129 SMD 1488300 -16.9023 -6.6499 -9.68089 0 -0 61.1039 PRESSURE: 1488300 -11919 -88.7684 397.464 -88.7684 -11856.3 -124.012 412.741 -142.307 -13010.5 GPRESSURE: 1488300 576.031 -59.2698 271.154 -213.654 494.901 104.094 408.367 143.824 -1081.21 PRESSAVG: 1488300 631.158 -143.146 110.136 -143.146 454.656 -67.9296 122.189 -81.2942 -1021.2 GPRESSAVG: 1488300 621.903 -135.434 104.527 -134.207 458.536 -61.1468 118.635 -71.5984 -1022.23 ENERGY: 1488300 6367.8498 12209.2569 4989.2340 247.3555 -113676.4607 1385.8957 3.2998 0.0000 35150.7887 -53322.7802 307.9693 -88473.5690 -53131.2786 308.5179 -12261.9556 -3.4243 455533.5800 21.5378 19.4045 SMD 1488400 -17.0132 -7.1874 -9.41689 0 0 -30.9552 PRESSURE: 1488400 -11388.9 -8.03242 65.9464 -8.03242 -11326.9 239.969 74.1877 219.446 -13317.2 GPRESSURE: 1488400 926.336 9.34592 94.7809 8.32852 795.986 233.607 67.795 -56.4684 -1207.48 PRESSAVG: 1488400 619.749 -108.745 78.1119 -108.745 534.618 -81.4436 89.6712 -103.074 -1115.04 GPRESSAVG: 1488400 624.347 -109.853 81.2674 -99.1061 542.365 -93.3709 94.7497 -108.859 -1120.96 ENERGY: 1488400 6408.2827 12309.5610 4964.8305 240.7235 -113356.2092 1179.8032 2.8336 0.0000 34944.3664 -53305.8083 306.1608 -88250.1747 -53118.0100 308.8088 -12011.0028 171.6154 455701.7131 13.1091 15.2500 SMD 1488500 -16.5126 -7.15016 -9.33047 0 0 -61.3272 PRESSURE: 1488500 -11531.6 -296.175 276.158 -296.175 -12135.7 166.415 284.277 156.317 -13476.4 GPRESSURE: 1488500 770.079 -348.529 230.054 -405.117 111.99 62.0568 239.949 137.215 -1294.25 PRESSAVG: 1488500 625.612 -148.662 64.8154 -148.662 537.152 -48.6746 72.283 -64.7183 -1207.65 GPRESSAVG: 1488500 622.965 -147.618 58.4594 -146.255 533.036 -44.3302 80.5401 -55.5362 -1198.06 ENERGY: 1488500 6353.3404 12292.5069 4922.1456 254.6561 -113880.1476 1344.6039 1.6185 0.0000 35368.1787 -53343.0975 309.8740 -88711.2763 -53156.2821 309.0851 -12381.2130 -137.3926 455758.1867 -14.9616 -14.0187 SMD 1488600 -15.9745 -7.12645 -9.32704 0 0 -62.8641 PRESSURE: 1488600 -11644.6 -391.746 199.951 -391.746 -12429.4 -210.529 207.264 -229.328 -13160.5 GPRESSURE: 1488600 623.224 -266.716 -33.0825 -384.922 -156.173 -142.907 123.516 -249.069 -1359.25 PRESSAVG: 1488600 762.961 -82.1936 35.0351 -82.1936 470.214 -84.5003 43.4618 -97.0573 -1222.45 GPRESSAVG: 1488600 770.067 -75.3964 37.2626 -93.707 468.991 -79.7202 35.3824 -102.864 -1227.77 ENERGY: 1488600 6380.0458 12258.4683 5037.8529 232.7762 -113278.6127 1058.4998 2.0264 0.0000 34972.8948 -53336.0486 306.4108 -88308.9433 -53152.8951 308.5219 -12411.4983 -297.4012 456408.6553 3.5749 3.7631 SMD 1488700 -16.1211 -7.00679 -9.47654 0 0 -11.2754 PRESSURE: 1488700 -11381.3 -598.885 335.459 -598.885 -12081.6 -127.543 339.761 -151.458 -13761.8 GPRESSURE: 1488700 809.556 -439.845 221.086 -420.274 355.305 60.1078 73.803 110.521 -1668.15 PRESSAVG: 1488700 583.742 -142.371 190.143 -142.371 574.084 -6.66682 195.442 -29.0936 -1157.09 GPRESSAVG: 1488700 587.527 -146.955 192.623 -138.334 574.976 -5.69564 199.509 -22.3489 -1160.63 ENERGY: 1488700 6428.9531 12241.4796 4997.1204 229.4940 -113443.8880 958.6317 1.6966 0.0000 35154.6553 -53431.8573 308.0032 -88586.5127 -53243.3707 308.0588 -12408.2214 -167.7619 455695.7914 0.2467 0.6229 SMD 1488800 -16.4964 -7.09674 -9.59501 0 -0 29.5323 PRESSURE: 1488800 -11446.6 -111.225 137.049 -111.225 -11598.4 -186.008 131.818 -206.741 -13056.6 GPRESSURE: 1488800 882.018 -95.1259 140.75 -41.5689 762.003 -2.80608 186.896 -194.647 -1189.36 PRESSAVG: 1488800 640.028 -92.363 69.1876 -92.363 532.98 23.9206 70.2812 -0.154374 -1218.02 GPRESSAVG: 1488800 630.421 -97.8998 78.1081 -107.595 540.9 28.6992 69.8978 -7.30639 -1212.87 ENERGY: 1488800 6360.0355 12251.5000 4992.3980 237.7815 -113828.0194 1172.7741 1.5628 0.0000 35382.4027 -53429.5648 309.9986 -88811.9674 -53244.3283 308.6913 -12033.8933 151.5534 454393.6420 -15.0047 -13.8493 SMD 1488900 -16.6939 -6.97675 -9.70567 0 -0 67.6258 PRESSURE: 1488900 -11798.2 81.5966 415.603 81.5966 -11535.5 -20.9118 409.163 -48.1901 -13567.2 GPRESSURE: 1488900 197.617 70.6948 565.789 218.92 345.891 227.6 359.323 45.0685 -1548.52 PRESSAVG: 1488900 611.359 -49.0644 169.512 -49.0644 625.932 52.9751 160.662 27.3234 -1190.12 GPRESSAVG: 1488900 618.459 -40.9806 165.965 -32.7853 622.308 42.7007 167.955 15.2141 -1195.28 ENERGY: 1488900 6331.7690 12256.5904 4986.5558 233.2238 -113473.4581 1126.8276 2.6659 0.0000 35083.6083 -53452.2173 307.3808 -88535.8256 -53269.2166 308.2436 -12300.3119 -335.0032 455153.6365 15.7230 15.1624 SMD 1489000 -17.4055 -6.80988 -9.5366 0 -0 8.54751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1489000 -11266.8 -259.107 363.764 -259.107 -11601.5 47.6133 364.691 26.8389 -13324.4 GPRESSURE: 1489000 1056.84 -103.313 247.699 -136.56 792.666 185.951 393.583 297.009 -965.978 PRESSAVG: 1489000 793.611 -85.83 83.913 -85.83 469.389 12.6035 81.911 -12.1282 -1365.76 GPRESSAVG: 1489000 794.497 -87.6231 75.8576 -99.1172 473.873 15.0354 75.9057 6.42973 -1361.85 TIMING: 1489000 CPU: 5266.98, 0.0228051/step Wall: 5266.98, 0.0228051/step, 36.5515 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1489000 6304.8463 12258.2655 4943.4160 235.8082 -113693.3683 1290.6893 2.4410 0.0000 35264.8996 -53393.0024 308.9691 -88657.9021 -53207.2253 308.0708 -12064.2408 294.5103 454491.1347 -34.2518 -31.1605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1489000 WRITING COORDINATES TO DCD FILE AT STEP 1489000 WRITING COORDINATES TO RESTART FILE AT STEP 1489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1489000 FINISHED WRITING RESTART VELOCITIES SMD 1489100 -16.9821 -6.2327 -9.63398 0 -0 42.0284 PRESSURE: 1489100 -11751.7 145.108 441.679 145.108 -12058.8 -294.664 440.913 -302.461 -13964.5 GPRESSURE: 1489100 507.474 220.249 251.99 -81.2781 346.493 -128.608 286.18 -239.75 -1732.86 PRESSAVG: 1489100 712.604 -105.495 85.146 -105.495 517.617 58.0183 84.3647 46.3394 -1367.78 GPRESSAVG: 1489100 704.009 -106.997 94.4442 -105.913 517.626 54.0189 85.465 39.5843 -1368.05 ENERGY: 1489100 6448.6574 12257.7662 4985.5292 241.5014 -113541.2931 1140.0058 1.1889 0.0000 35054.1179 -53412.5262 307.1224 -88466.6442 -53233.6857 308.1137 -12591.6370 -292.9657 456367.8194 -45.8524 -48.8034 SMD 1489200 -16.8489 -6.73557 -9.78803 0 -0 95.1974 PRESSURE: 1489200 -11681.1 -153.706 162.874 -153.706 -11916 -11.8544 165.676 -23.2387 -14029.9 GPRESSURE: 1489200 649.555 -9.7449 -123.301 -211.121 494.49 67.9743 129.581 2.74438 -1535.58 PRESSAVG: 1489200 731.906 -38.6841 111.155 -38.6841 620.558 83.8174 108.752 75.7672 -1302.69 GPRESSAVG: 1489200 735.613 -42.8708 107.672 -36.0109 608.055 77.3689 104.324 71.5769 -1294.9 ENERGY: 1489200 6428.2044 12154.2279 5031.0210 254.0224 -113654.7348 1166.2019 2.4212 0.0000 35094.6119 -53524.0241 307.4772 -88618.6360 -53331.5614 307.8765 -12542.3232 -130.5101 456135.3798 16.5927 16.2551 SMD 1489300 -17.3175 -6.42448 -9.24659 0 0 -93.2449 PRESSURE: 1489300 -11367.9 -452.372 318.605 -452.372 -11363.3 -26.4669 327.312 -40.202 -13758 GPRESSURE: 1489300 714.095 -354.422 69.9744 -271.684 601.505 67.0301 119.559 12.3099 -1461.5 PRESSAVG: 1489300 684.51 -39.6603 86.3941 -39.6603 560.969 14.0428 89.4402 -0.951758 -1191.22 GPRESSAVG: 1489300 682.937 -31.2555 84.7785 -37.5804 567.49 25.2098 93.1992 2.79989 -1199.22 ENERGY: 1489300 6297.3953 12132.0334 4998.2892 248.8784 -113554.1737 1234.0527 2.1209 0.0000 35062.8533 -53578.5506 307.1989 -88641.4038 -53383.2706 307.5169 -12163.0373 -48.6335 455381.6639 18.0869 17.0702 SMD 1489400 -17.3023 -6.10249 -9.5492 0 -0 11.5324 PRESSURE: 1489400 -11065.7 -569.132 442.94 -569.132 -10890.2 73.3555 446.244 60.7277 -13264.8 GPRESSURE: 1489400 1183.21 -293.5 481.426 -171.084 887.419 28.7175 292.826 4.25022 -873.728 PRESSAVG: 1489400 691.166 -126.952 165.268 -126.952 515.481 121.09 173.258 110.449 -1200.48 GPRESSAVG: 1489400 696.966 -134.22 164.307 -114.419 510.022 118.353 170.539 100.595 -1195.15 ENERGY: 1489400 6248.9489 12112.0958 5018.4932 251.3432 -113633.0123 1274.1519 1.8670 0.0000 35240.0296 -53486.0826 308.7512 -88726.1122 -53300.5895 307.1710 -11740.2536 398.9657 453482.8565 2.0567 3.9467 SMD 1489500 -17.3615 -6.30834 -9.86222 0 -0 119.928 PRESSURE: 1489500 -11270.4 128.011 -196.827 128.011 -11434 -222.492 -205.602 -238.081 -13458.7 GPRESSURE: 1489500 692.618 33.8373 -268.828 106.542 761.484 -194.867 -133.319 -156.507 -1313.43 PRESSAVG: 1489500 807.891 35.1534 121.403 35.1534 522.062 -7.48032 118.589 -23.148 -1349.38 GPRESSAVG: 1489500 803.589 20.1528 127.369 28.9358 530.237 7.62413 122.763 -10.6096 -1354.46 ENERGY: 1489500 6353.1776 12118.7537 4975.5292 252.7235 -113465.5656 1106.5568 1.9328 0.0000 35231.7062 -53425.1858 308.6783 -88656.8920 -53243.0446 307.4219 -12054.3743 46.8899 454439.6962 -6.4751 -6.8792 SMD 1489600 -17.177 -6.09889 -9.53869 0 -0 7.18866 PRESSURE: 1489600 -11828.3 154.138 369.522 154.138 -12210.9 114.586 370.724 100.874 -13290.9 GPRESSURE: 1489600 605.132 11.9905 175.326 47.3737 159.472 113.239 128.978 105.128 -1226.47 PRESSAVG: 1489600 693.684 -13.8708 130.749 -13.8708 493.01 15.8289 125.956 0.426111 -1211.8 GPRESSAVG: 1489600 699.017 9.79736 128.582 -26.6152 492.559 -3.47279 116.556 4.79625 -1205.45 ENERGY: 1489600 6443.1780 12209.4365 4998.7631 249.1440 -113867.8686 1251.4541 2.1244 0.0000 35343.5773 -53370.1911 309.6584 -88713.7684 -53181.8637 308.8744 -12443.3515 -153.9563 453438.5993 -8.3686 -4.6241 SMD 1489700 -17.0109 -6.49547 -9.67469 0 -0 54.0868 PRESSURE: 1489700 -12169.7 163.188 53.4276 163.188 -12343.3 372.204 56.9656 359.45 -13653.3 GPRESSURE: 1489700 334.737 1.44916 -0.404857 121.291 172.315 305.707 -93.2514 203.569 -1191.13 PRESSAVG: 1489700 726.087 17.1344 43.999 17.1344 493.584 -65.3343 47.7582 -77.1124 -1251.18 GPRESSAVG: 1489700 730.929 15.4578 45.8787 24.6025 487.668 -65.5366 55.697 -78.4599 -1249.64 ENERGY: 1489700 6425.5446 12082.9606 5022.1885 252.4439 -113551.9229 1198.4701 2.1612 0.0000 35128.9896 -53439.1644 307.7784 -88568.1539 -53252.4163 309.1260 -12722.1105 -228.0254 454862.2797 -10.5045 -10.3461 SMD 1489800 -17.1995 -6.87133 -9.29233 0 0 -79.0918 PRESSURE: 1489800 -12038.1 -47.8986 52.3073 -47.8986 -12318.2 -124.2 54.0251 -142.228 -13276.8 GPRESSURE: 1489800 366.092 -202.734 -30.2612 -243.853 227.461 -185.272 28.545 -101.744 -1208.94 PRESSAVG: 1489800 599.314 -18.6271 127.911 -18.6271 474.9 -204.513 132.682 -219.613 -1126.4 GPRESSAVG: 1489800 589.005 -16.978 124.949 -21.7687 477.069 -191.728 123.447 -224.148 -1133.35 ENERGY: 1489800 6411.7073 12265.3409 5017.0357 252.5683 -113416.2660 1015.4089 1.8400 0.0000 35041.5521 -53410.8129 307.0123 -88452.3649 -53220.7742 308.1882 -12544.3974 -205.1294 455606.8279 -17.3971 -22.4262 SMD 1489900 -16.7848 -6.41755 -8.73826 0 0 -271.918 PRESSURE: 1489900 -11139.2 354.353 -276.917 354.353 -11729 -68.4305 -264.292 -83.1268 -12870.4 GPRESSURE: 1489900 1154.92 98.9231 -94.1648 63.2709 796.87 -302.984 -134.958 34.9257 -1028.12 PRESSAVG: 1489900 731.798 15.6511 43.6631 15.6511 553.638 -69.0363 48.0443 -86.2422 -1256.12 GPRESSAVG: 1489900 720.017 9.45314 36.9605 17.4101 557.592 -79.6527 54.8835 -88.0773 -1258.53 ENERGY: 1489900 6432.9868 12197.3359 5023.5562 249.4574 -113828.9067 1426.8904 2.1183 0.0000 34998.4083 -53498.1534 306.6343 -88496.5617 -53313.2079 307.9126 -11912.8451 307.8905 454697.4068 9.7705 6.3583 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1490000 -16.6609 -6.94471 -8.8413 0 0 -236.472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1490000 -11092.7 372.534 234.288 372.534 -11489.2 1.75383 256.564 -15.8645 -12535.6 GPRESSURE: 1490000 1005.51 242.44 216.654 244.829 964.69 -29.5473 119.352 -83.3158 -724.666 PRESSAVG: 1490000 703.511 60.045 83.6779 60.045 498.734 -34.0147 101.164 -50.6022 -1158.04 GPRESSAVG: 1490000 701.152 65.15 81.4128 55.4668 496.026 -31.5926 103.981 -37.9133 -1152.47 TIMING: 1490000 CPU: 5289.72, 0.0227401/step Wall: 5289.72, 0.0227401/step, 36.441 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490000 6366.7391 12165.9085 5001.1342 255.4127 -113809.2557 1384.1801 2.4609 0.0000 35195.3656 -53438.0546 308.3599 -88633.4202 -53246.9070 307.9389 -11705.8458 415.1795 454923.0540 14.7333 14.9013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1490000 WRITING COORDINATES TO DCD FILE AT STEP 1490000 WRITING COORDINATES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART VELOCITIES SMD 1490100 -16.5747 -6.94199 -9.31395 0 0 -72.6226 PRESSURE: 1490100 -11579 112.388 317.259 112.388 -12175.3 -178.509 322.926 -205.65 -13220.2 GPRESSURE: 1490100 621.692 -66.8543 99.0874 95.7469 211.718 -150.741 92.0945 -250.301 -995.431 PRESSAVG: 1490100 517.682 94.4924 81.5718 94.4924 526.143 19.6642 95.0076 -1.90656 -1137.23 GPRESSAVG: 1490100 532.351 84.1477 93.1785 106.486 526.28 30.3311 96.6334 -25.9861 -1141.11 ENERGY: 1490100 6402.1698 12207.1748 5052.4407 229.4967 -113887.3656 1337.6727 2.2604 0.0000 35294.5669 -53361.5836 309.2290 -88656.1505 -53175.6485 308.9288 -12324.8231 -54.0069 454929.6224 -31.1357 -27.4938 SMD 1490200 -16.6537 -6.99421 -9.89084 0 -0 127.438 PRESSURE: 1490200 -11562.7 85.9877 513.906 85.9877 -12122.4 -97.2888 515.176 -121.077 -13165.1 GPRESSURE: 1490200 420.792 75.121 179.983 -37.8659 463.337 -126.715 147.946 -188.095 -930.382 PRESSAVG: 1490200 719.649 135.678 84.7297 135.678 394.696 -26.6207 89.3748 -52.4271 -1076.02 GPRESSAVG: 1490200 723.363 134.272 91.5289 131.901 390.938 -40.2246 83.1796 -38.645 -1068.15 ENERGY: 1490200 6424.6430 12202.3426 4944.5755 243.3355 -113787.0314 1268.7723 1.6721 0.0000 35276.9091 -53424.7812 309.0743 -88701.6903 -53243.1262 308.7363 -12283.3843 -15.4176 454885.2297 12.7745 15.3844 SMD 1490300 -16.3822 -6.69465 -10.1585 0 -0 220.089 PRESSURE: 1490300 -11432.9 -202.586 446.61 -202.586 -11568.3 -138.961 453.1 -164.988 -13457.7 GPRESSURE: 1490300 690.214 -166.842 202.739 -116.81 875.802 -29.8318 317.426 -174.897 -1223.95 PRESSAVG: 1490300 674.645 110.272 106.457 110.272 532.507 -71.7972 109.619 -101.64 -1161.01 GPRESSAVG: 1490300 667.145 106.694 101.325 116.104 536.205 -63.8571 116.432 -99.572 -1161.65 ENERGY: 1490300 6337.2248 12181.8813 5007.6550 252.1496 -113826.7597 1507.0648 3.3710 0.0000 35060.7015 -53476.7117 307.1801 -88537.4132 -53279.0907 308.5116 -12152.9846 114.0231 454800.5959 15.3793 13.8988 SMD 1490400 -16.1216 -6.40591 -10.2819 0 -0 262.585 PRESSURE: 1490400 -12223.8 105.468 603.191 105.468 -11735.3 -178.507 607.163 -198.482 -13774.9 GPRESSURE: 1490400 273.205 -55.219 291.969 8.06484 346.38 -144.594 342.479 -23.9524 -1482.78 PRESSAVG: 1490400 577.685 91.0411 148.268 91.0411 737.247 -46.0371 153.132 -71.3897 -1326.57 GPRESSAVG: 1490400 586.173 97.7044 143.777 80.4248 731.719 -50.9469 143.766 -74.9892 -1334.17 ENERGY: 1490400 6417.6737 12187.5782 5012.7916 256.1185 -113609.6547 1249.6679 2.8962 0.0000 35077.7155 -53405.2130 307.3291 -88482.9285 -53218.8640 307.9669 -12578.0049 -287.7320 455884.0698 -3.8801 -5.4264 SMD 1490500 -16.0222 -6.41416 -9.92737 0 -0 139.085 PRESSURE: 1490500 -11482.3 124.564 304.225 124.564 -11538.8 -14.7546 314.866 -34.6449 -13461.2 GPRESSURE: 1490500 876.395 112.537 259.485 144.609 772.694 -158.227 123.437 54.8462 -1202.27 PRESSAVG: 1490500 644.633 48.6679 139.325 48.6679 728.196 -43.0458 148.721 -63.7391 -1328.17 GPRESSAVG: 1490500 639.714 54.825 136.489 57.2493 732.514 -44.7252 161.132 -52.0425 -1329.37 ENERGY: 1490500 6505.1291 12088.7598 5042.0490 267.1669 -113871.1378 1531.2071 1.8155 0.0000 35116.9384 -53318.0720 307.6728 -88435.0104 -53142.1119 308.3337 -12160.7761 148.9410 456267.1839 14.8870 14.2859 SMD 1490600 -16.1594 -6.82852 -9.25402 0 0 -95.1778 PRESSURE: 1490600 -11625.3 181.437 6.3108 181.437 -11496.7 108.771 12.356 86.5026 -13234.8 GPRESSURE: 1490600 771.866 157.196 158.759 -17.891 758.628 -59.6428 97.1982 -115.088 -1331.79 PRESSAVG: 1490600 782.498 113.693 148.191 113.693 464.608 67.2289 157.486 48.7423 -1195 GPRESSAVG: 1490600 778.729 113.359 156.228 112.374 473.479 63.7352 154.727 32.6383 -1193.67 ENERGY: 1490600 6318.5510 12186.1676 5026.0085 258.3327 -113734.1999 1350.2705 2.5495 0.0000 35237.6248 -53354.6953 308.7302 -88592.3201 -53159.7368 308.6137 -12118.9402 66.2348 455718.6865 17.3697 19.5119 SMD 1490700 -16.2013 -7.31785 -8.75722 0 0 -268.113 PRESSURE: 1490700 -11804.9 285.114 -18.0348 285.114 -11092.7 344.131 -14.3457 322.501 -12754.6 GPRESSURE: 1490700 639.345 224.629 -86.5819 233.329 940.548 149.939 -0.775811 -42.7036 -827.753 PRESSAVG: 1490700 699.316 77.5771 154.155 77.5771 591.941 -67.4399 157.469 -92.5476 -1303.36 GPRESSAVG: 1490700 705.826 75.1771 154.565 60.767 582.175 -66.3728 152.569 -93.0591 -1294.04 ENERGY: 1490700 6381.6508 12149.2558 4991.9762 262.3987 -113428.3228 1109.4289 2.7220 0.0000 35194.6882 -53336.2024 308.3540 -88530.8905 -53152.7688 308.9438 -11884.0341 250.7138 455187.0360 -4.0336 -2.0118 SMD 1490800 -16.2545 -7.40612 -8.7452 0 0 -272.635 PRESSURE: 1490800 -11961.4 -69.6126 17.03 -69.6126 -11748.2 -25.9248 21.2016 -43.6343 -13450.4 GPRESSURE: 1490800 642.348 10.7784 15.7195 -45.343 663.533 -147.434 -139.651 -112.525 -1147.16 PRESSAVG: 1490800 736.255 174.576 127.069 174.576 483.477 -20.8467 132.55 -38.8865 -1164.22 GPRESSAVG: 1490800 733.433 178.808 119.519 175.027 490.253 -11.2075 142.364 -39.9448 -1170.59 ENERGY: 1490800 6451.9174 12251.8047 5058.6783 240.4799 -113395.4375 1087.6329 2.2623 0.0000 34973.8546 -53328.8072 306.4192 -88302.6618 -53142.7510 308.0587 -12386.6504 52.9054 455611.9636 18.5032 17.6975 SMD 1490900 -16.2191 -7.22295 -9.53821 0 -0 2.50425 PRESSURE: 1490900 -12212.3 210.48 -3.41088 210.48 -11780.1 -46.0275 -2.42089 -59.8729 -13245.3 GPRESSURE: 1490900 681.835 -55.627 105.693 33.5735 756.651 -118.912 -133.676 -240.662 -734.443 PRESSAVG: 1490900 570.897 122.053 -5.63624 122.053 540.595 -80.313 -4.09033 -95.8663 -1127.39 GPRESSAVG: 1490900 566.806 121.933 -6.3504 118.659 538.742 -90.766 -12.1788 -86.5667 -1126.46 ENERGY: 1490900 6439.7017 12200.6116 5054.4241 231.3045 -113968.3232 1508.2077 1.3969 0.0000 35128.5764 -53404.1002 307.7747 -88532.6766 -53221.8565 307.9346 -12412.5725 234.6812 454595.1705 -5.3001 -6.9694 SMD 1491000 -16.3483 -6.96136 -10.0423 0 -0 177.262 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1491000 -12377.3 48.9454 305.179 48.9454 -11746.7 -281.587 304.046 -294.89 -13697.5 GPRESSURE: 1491000 135.489 -25.9823 234.512 -68.4266 450.311 -255.902 104.929 -216.17 -1520.39 PRESSAVG: 1491000 600.473 130.839 149.138 130.839 696.603 6.90915 147.883 -8.60388 -1203.36 GPRESSAVG: 1491000 597.737 126.885 142.398 139.364 694.575 11.6799 145.666 -19.553 -1200.78 TIMING: 1491000 CPU: 5312.58, 0.0228632/step Wall: 5312.58, 0.0228632/step, 36.6319 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1491000 6413.5284 12214.7551 4987.0285 258.3976 -113534.8479 1096.0606 1.5596 0.0000 35132.7360 -53430.7820 307.8112 -88563.5180 -53243.2185 308.8489 -12607.1651 -311.5301 455560.9169 31.2387 30.5101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1491000 WRITING COORDINATES TO DCD FILE AT STEP 1491000 WRITING COORDINATES TO RESTART FILE AT STEP 1491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1491000 FINISHED WRITING RESTART VELOCITIES SMD 1491100 -16.6339 -7.12441 -9.90204 0 -0 128.204 PRESSURE: 1491100 -11353.5 149.82 532.762 149.82 -11252.3 -198.504 524.546 -201.299 -12824.5 GPRESSURE: 1491100 1065.87 -50.798 249.359 -69.5388 778.808 -221.526 288.812 -120.471 -719.943 PRESSAVG: 1491100 557.432 40.6495 217.025 40.6495 585.576 -118.454 213.472 -125.872 -1104.64 GPRESSAVG: 1491100 564.903 46.4258 222.184 39.8543 573.648 -122.266 210.238 -112.262 -1110.99 ENERGY: 1491100 6370.3383 12260.4635 5020.1986 220.4451 -113940.6840 1460.2628 1.5201 0.0000 35167.5029 -53439.9527 308.1158 -88607.4556 -53247.9091 308.1581 -11810.0857 374.9123 454707.3396 12.7892 9.1887 SMD 1491200 -16.7597 -7.10069 -9.25102 0 0 -98.3066 PRESSURE: 1491200 -11871.6 30.5075 312.508 30.5075 -11478.9 190.598 316.197 176.978 -13188.4 GPRESSURE: 1491200 656.834 -138.67 109.07 -102.764 684.86 285.21 316.946 166.784 -1047.93 PRESSAVG: 1491200 643.513 -5.60979 65.604 -5.60979 583.27 4.74353 62.9866 -4.31662 -1170.1 GPRESSAVG: 1491200 642.978 -16.153 65.3184 2.4655 592.398 5.9492 73.5113 0.817326 -1167.93 ENERGY: 1491200 6273.2661 12098.4285 4964.9834 243.8340 -113784.2192 1461.6093 1.7026 0.0000 35218.4142 -53521.9811 308.5618 -88740.3953 -53323.3315 307.9385 -12179.6620 97.9225 455411.5941 18.8928 22.4811 LDB: ============= START OF LOAD BALANCING ============== 5324.76 LDB: ============== END OF LOAD BALANCING =============== 5324.76 SMD 1491300 -16.8134 -6.8478 -9.61594 0 -0 28.1172 PRESSURE: 1491300 -11627.9 286.021 257.977 286.021 -11686.1 203.288 263.619 186.43 -13136 GPRESSURE: 1491300 540.925 189.445 318.237 126.791 190.715 235.666 260.97 245.162 -1197.23 PRESSAVG: 1491300 560.475 -2.31272 116.579 -2.31272 520.633 113.796 119.856 97.5202 -1095.63 GPRESSAVG: 1491300 556.285 4.59633 121.873 -2.71471 515.725 114.03 114.638 85.2923 -1090.39 ENERGY: 1491300 6441.3039 12224.2620 5029.8717 239.8322 -113546.2595 1155.4457 2.0434 0.0000 34925.6392 -53527.8614 305.9967 -88453.5007 -53337.9817 307.7250 -12150.0062 -155.1982 455300.7245 -4.8415 -6.1253 LDB: ============= START OF LOAD BALANCING ============== 5327.04 LDB: TIME 5327.04 LOAD: AVG 1.50584 MAX 1.55188 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22472 LDB: TIME 5327.04 LOAD: AVG 1.50584 MAX 1.55188 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22472 LDB: ============== END OF LOAD BALANCING =============== 5327.04 SMD 1491400 -17.0627 -6.23661 -10.3118 0 -0 269.521 PRESSURE: 1491400 -11343.5 -71.1546 -56.948 -71.1546 -11200.7 297.002 -52.397 288.996 -13276.7 GPRESSURE: 1491400 800.293 -200.768 -99.8684 118.772 641.455 156.212 16.6524 151.968 -1148.25 PRESSAVG: 1491400 610.708 48.5198 89.7984 48.5198 563.45 130.851 95.5715 121.926 -1173.03 GPRESSAVG: 1491400 617.102 41.9706 97.769 53.8687 559.2 125.034 94.6728 123.24 -1174.79 ENERGY: 1491400 6400.8235 12120.2398 5024.3352 227.3811 -113796.1493 1250.1892 2.6521 0.0000 35229.7480 -53540.7804 308.6611 -88770.5284 -53356.6404 307.9262 -11940.2856 97.8336 454916.2734 0.3754 0.5057 SMD 1491500 -17.1819 -5.85888 -10.3738 0 -0 290.695 PRESSURE: 1491500 -12316.6 -420.848 132.065 -420.848 -11844.6 -100.413 135.977 -108.893 -14082.1 GPRESSURE: 1491500 146.239 -265.141 -10.8419 -280.321 172.886 -96.6779 132.339 38.915 -1894.44 PRESSAVG: 1491500 608.913 70.1369 115.079 70.1369 673.151 6.77616 120.113 0.118954 -1221.63 GPRESSAVG: 1491500 610.81 72.8897 106.687 64.0814 674.815 12.4331 122.878 -1.05827 -1217.43 ENERGY: 1491500 6547.3600 12092.5497 4997.6042 234.4355 -113812.2247 1311.8869 3.5745 0.0000 35027.9661 -53596.8476 306.8933 -88624.8137 -53404.8491 308.2852 -12747.7772 -525.1055 455442.2738 20.1444 22.7304 SMD 1491600 -17.5112 -5.91239 -10.2534 0 -0 248.526 PRESSURE: 1491600 -11567.4 -200.076 -43.112 -200.076 -11786 164.927 -41.8449 159.424 -13569.9 GPRESSURE: 1491600 634.763 -158.344 -80.2092 -101.298 367.742 94.5215 -123.057 214.45 -1346.5 PRESSAVG: 1491600 736.074 -139.846 68.5003 -139.846 454.95 -1.70025 71.2846 -6.40292 -1158.69 GPRESSAVG: 1491600 727.634 -138.569 69.0231 -135.472 463.021 -2.71793 68.6191 0.951786 -1161.31 ENERGY: 1491600 6355.1096 12186.8305 4954.0668 237.6184 -113416.9431 954.4974 2.2660 0.0000 35050.3130 -53676.2414 307.0890 -88726.5544 -53484.7873 307.8580 -12307.7771 -114.6651 455332.6862 10.7786 9.7831 SMD 1491700 -16.9154 -5.70489 -10.2609 0 -0 250.788 PRESSURE: 1491700 -11754.7 -604.963 177.409 -604.963 -12045.6 -133.444 173.279 -140.624 -13318.5 GPRESSURE: 1491700 606.658 -394.421 197.247 -231.68 283.28 -50.0689 172.093 -106.446 -973.284 PRESSAVG: 1491700 671.052 -35.632 117.115 -35.632 387.799 -71.6933 115.075 -78.5336 -1106.06 GPRESSAVG: 1491700 683.387 -30.8869 111.639 -48.3654 387.931 -69.3201 130.112 -79.0613 -1108.61 ENERGY: 1491700 6390.0442 12123.9679 4998.7527 228.7991 -113789.4273 1258.9082 3.6999 0.0000 35093.2178 -53692.0374 307.4649 -88785.2552 -53497.7613 307.0836 -12372.9254 -27.7817 455258.2264 -15.7369 -12.4316 SMD 1491800 -17.0555 -5.43445 -10.5445 0 -0 348.966 PRESSURE: 1491800 -11331.3 -65.6519 447.959 -65.6519 -11846.2 -92.7369 432.218 -96.2676 -13017.9 GPRESSURE: 1491800 894.169 66.502 356.239 152.854 657.099 -28.1251 138.749 -26.8213 -1021.11 PRESSAVG: 1491800 627.405 7.199 233.739 7.199 484.697 -23.7338 224.222 -33.2523 -1058.7 GPRESSAVG: 1491800 620.752 -1.41921 239.457 23.9236 492.141 -19.2735 197.281 -28.2069 -1061.07 ENERGY: 1491800 6468.0510 12216.7157 4992.3689 238.8781 -113981.6995 1414.4307 2.8116 0.0000 34987.8435 -53660.6000 306.5417 -88648.4436 -53479.2078 307.7736 -12065.0968 176.7198 454454.3545 17.8015 17.2735 SMD 1491900 -17.4317 -5.57961 -10.4972 0 -0 332.182 PRESSURE: 1491900 -11817.5 -89.4944 313.713 -89.4944 -11757.4 158.323 296.908 155.169 -13580.3 GPRESSURE: 1491900 509.553 44.9191 -9.37897 -19.6849 305.942 162.359 241.733 193.408 -1250.24 PRESSAVG: 1491900 718.623 23.5693 172.452 23.5693 542.908 -4.32217 159.2 -8.69593 -1219.58 GPRESSAVG: 1491900 715.254 26.7062 164.869 16.7265 535.369 0.255062 179.253 -16.8251 -1211.65 ENERGY: 1491900 6458.5877 12309.2756 5004.4115 243.1166 -113827.3837 1195.9813 3.1688 0.0000 35030.4203 -53582.4218 306.9148 -88612.8421 -53399.4819 307.3368 -12385.0750 -144.9142 454949.7095 13.9833 12.9894 SMD 1492000 -17.4214 -6.01118 -10.0636 0 -0 181.192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1492000 -11395.6 -149.842 308.403 -149.842 -11609.8 117.036 296.466 110.481 -13132.1 GPRESSURE: 1492000 976.09 71.0955 253.831 -69.2604 804.208 100.223 225.288 103.787 -934.775 PRESSAVG: 1492000 720.927 51.9086 217.276 51.9086 486.644 -114.044 202.879 -115.906 -1249.69 GPRESSAVG: 1492000 724.975 59.0127 221.463 48.5829 484.242 -115.256 194.134 -114.364 -1256 TIMING: 1492000 CPU: 5335.44, 0.0228632/step Wall: 5335.44, 0.0228632/step, 36.6256 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1492000 6472.4229 12092.0447 5062.1831 238.2587 -113634.5281 1183.7292 2.9386 0.0000 35007.4208 -53575.5301 306.7132 -88582.9509 -53391.9345 307.4407 -12045.8226 281.8411 454264.5848 -14.0386 -15.5929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1492000 WRITING COORDINATES TO DCD FILE AT STEP 1492000 WRITING COORDINATES TO RESTART FILE AT STEP 1492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1492000 FINISHED WRITING RESTART VELOCITIES SMD 1492100 -17.6248 -5.73308 -10.2623 0 -0 249.876 PRESSURE: 1492100 -11534.1 11.096 205.774 11.096 -12027.7 52.1437 192.107 53.4992 -13595 GPRESSURE: 1492100 736.338 -8.78326 264.596 -29.8434 450.454 209.355 331.868 27.2087 -1410.9 PRESSAVG: 1492100 695.042 30.7124 138.576 30.7124 578.672 -1.59198 122.911 -7.58538 -1192.03 GPRESSAVG: 1492100 697.572 17.4929 131.864 36.9438 582.708 -11.9367 120.288 -20.0145 -1194.89 ENERGY: 1492100 6403.8891 12209.0527 5026.2717 264.6835 -113609.0672 1086.8325 1.8047 0.0000 35024.0928 -53592.4401 306.8593 -88616.5329 -53410.0844 307.8138 -12385.5734 -74.7022 455277.3891 27.2286 28.4647 SMD 1492200 -17.8449 -5.61336 -10.5419 0 -0 346.675 PRESSURE: 1492200 -11742 -3.58184 -271.876 -3.58184 -11163.4 -29.9006 -283.928 -24.2031 -13668.2 GPRESSURE: 1492200 589.247 97.8377 -122.462 63.663 978.788 -69.9228 -131.369 -42.4175 -1374.44 PRESSAVG: 1492200 698.459 43.5773 41.6501 43.5773 508.236 22.3401 30.8107 24.4293 -1148.3 GPRESSAVG: 1492200 696.271 47.3783 54.4838 41.2888 503.335 21.1763 31.2152 40.4262 -1143.85 ENERGY: 1492200 6345.7132 12222.5083 5001.2232 277.2230 -113601.1195 1172.2544 2.0769 0.0000 34851.0076 -53729.1129 305.3429 -88580.1205 -53545.6382 307.1794 -12191.2200 64.5325 455597.8921 19.4666 18.5863 SMD 1492300 -18.0312 -5.65591 -10.6795 0 -0 394.104 PRESSURE: 1492300 -11619.4 -125.788 202.474 -125.788 -12007.1 125.403 189.735 115.521 -13917.3 GPRESSURE: 1492300 701.294 2.10587 208.416 -4.42856 410.544 31.5404 199.679 -5.63018 -1630.19 PRESSAVG: 1492300 701.174 70.0472 83.5223 70.0472 575.086 -57.263 73.5418 -57.2743 -1338.43 GPRESSAVG: 1492300 698.199 71.4793 79.5831 65.0947 583.459 -48.3004 79.3453 -65.3097 -1343.09 ENERGY: 1492300 6428.9754 12099.8880 4996.7720 247.4584 -113958.9707 1274.7060 2.0516 0.0000 35067.2735 -53841.8458 307.2376 -88909.1193 -53644.2345 307.5060 -12514.5627 -172.7830 454786.2274 -20.7232 -20.4777 SMD 1492400 -18.016 -5.83064 -10.8076 0 -0 438.259 PRESSURE: 1492400 -11552.4 12.6342 139.459 12.6342 -12117.4 -108.147 130.061 -111.68 -13721.4 GPRESSURE: 1492400 693.657 -46.5131 21.9838 -107.395 320.283 -21.3873 121.143 -29.8636 -1594.42 PRESSAVG: 1492400 674.214 14.4249 89.1799 14.4249 515.327 -47.4321 76.8796 -50.766 -1230.43 GPRESSAVG: 1492400 678.633 19.9301 90.9058 13.4003 513.322 -48.5133 70.9147 -51.1049 -1226.92 ENERGY: 1492400 6471.9085 12107.4426 5015.1603 259.9967 -113734.7240 1058.8392 1.7785 0.0000 35052.2308 -53767.3673 307.1058 -88819.5981 -53584.8261 307.0882 -12463.7301 -193.4933 454681.3140 -13.6306 -11.6545 SMD 1492500 -17.4878 -6.03362 -10.6041 0 -0 367.243 PRESSURE: 1492500 -11547.4 94.1131 337.933 94.1131 -11481.2 214.787 330.821 212.046 -12739 GPRESSURE: 1492500 668.619 221.422 37.5656 108.599 854.214 308.152 295.544 183.189 -747.042 PRESSAVG: 1492500 637.302 17.101 48.4261 17.101 523.957 -88.9542 42.1509 -90.6082 -1244.37 GPRESSAVG: 1492500 634.243 15.8971 38.8818 14.8505 523.57 -82.9767 51.6916 -87.4843 -1246.28 ENERGY: 1492500 6343.4204 12057.4694 5022.0900 265.6604 -113739.4597 1152.1503 1.4732 0.0000 35043.4167 -53853.7793 307.0286 -88897.1959 -53661.5758 306.8258 -11922.5398 258.5970 454979.0483 -27.7040 -29.4887 SMD 1492600 -17.2333 -5.74989 -10.8097 0 -0 438.309 PRESSURE: 1492600 -11768.5 -5.34055 188.689 -5.34055 -11635.3 -354.275 185.715 -350.522 -13804.1 GPRESSURE: 1492600 407.928 -103.953 11.4521 101.628 531.803 -282.325 68.7157 -276.513 -1527.37 PRESSAVG: 1492600 559.078 -107.622 79.662 -107.622 615.525 -59.0993 72.4885 -54.7001 -1196.99 GPRESSAVG: 1492600 565.121 -115.34 84.1693 -101.232 614.759 -65.0281 76.843 -55.9803 -1197.11 ENERGY: 1492600 6347.1573 12119.1327 5024.8342 260.4248 -114008.3390 1379.9569 1.2601 0.0000 35067.8664 -53807.7066 307.2428 -88875.5730 -53621.2793 307.2220 -12402.6447 -195.8783 453822.6002 -7.4640 -5.7432 SMD 1492700 -17.658 -5.85446 -10.461 0 -0 316.827 PRESSURE: 1492700 -11929.9 314.661 298.596 314.661 -11823.1 -252.039 294.096 -242.445 -13477.8 GPRESSURE: 1492700 592.178 34.4824 214.396 233.892 446.099 -128.837 179.163 -207.564 -1294.01 PRESSAVG: 1492700 635.287 -102.701 135.807 -102.701 581.192 -109.939 130.539 -103.697 -1244.15 GPRESSAVG: 1492700 634.145 -91.6924 137.35 -110.38 576.426 -112.008 130.623 -97.8535 -1245.14 ENERGY: 1492700 6415.0250 12109.9207 5005.8118 235.4617 -113645.4091 1021.5829 1.4297 0.0000 35046.5420 -53809.6354 307.0560 -88856.1774 -53628.4998 307.4195 -12410.2558 -85.2451 455241.7445 -9.2221 -11.5225 SMD 1492800 -18.108 -5.92854 -10.3689 0 -0 284.472 PRESSURE: 1492800 -11648 -117.507 -31.2913 -117.507 -11859.9 -185.814 -26.367 -187.095 -13393.1 GPRESSURE: 1492800 584.317 -175.894 -16.9114 -218.389 821.108 6.81624 -49.047 -81.5407 -1077.85 PRESSAVG: 1492800 587.042 -20.9196 127.291 -20.9196 591.3 -43.5072 127.748 -36.0665 -1119.6 GPRESSAVG: 1492800 577.816 -30.3732 133.548 -16.2023 597.27 -42.3945 125.723 -39.4563 -1109.25 ENERGY: 1492800 6356.7719 12171.8255 5058.9604 248.8309 -114277.5741 1504.7483 1.8823 0.0000 35095.7133 -53838.8415 307.4868 -88934.5548 -53651.2188 307.1977 -12300.3441 109.1913 454625.6415 19.5793 21.9470 SMD 1492900 -17.4657 -5.93551 -10.2203 0 -0 232.516 PRESSURE: 1492900 -10811.3 -542.434 392.663 -542.434 -12496.7 -51.3481 404.325 -51.2578 -12747.5 GPRESSURE: 1492900 958.079 -375.555 241.538 -280.143 374.869 9.428 164.278 -59.196 -643.282 PRESSAVG: 1492900 600.748 -167.851 151.414 -167.851 426.085 -31.8546 159.191 -33.2429 -1094.99 GPRESSAVG: 1492900 603.779 -165.323 142.243 -170.555 432.265 -44.6263 159.248 -36.8527 -1103.15 ENERGY: 1492900 6289.1385 12161.7466 4964.1715 242.3021 -113864.4119 1338.3172 3.1950 0.0000 35093.9349 -53771.6059 307.4712 -88865.5408 -53589.7977 307.4438 -12018.4787 229.8885 455170.0049 -22.7199 -22.3676 SMD 1493000 -17.5429 -5.73776 -10.2041 0 -0 226.552 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1493000 -11452.2 -463.109 -130.639 -463.109 -12009.9 -62.3632 -121.764 -67.2073 -13024.1 GPRESSURE: 1493000 763.031 -243.81 98.0713 -349.813 360.19 94.5989 -23.9275 -12.9255 -797.271 PRESSAVG: 1493000 536.424 -234.886 82.172 -234.886 489.511 -92.6825 92.322 -94.0505 -1054.17 GPRESSAVG: 1493000 545.394 -227.15 85.1732 -230.999 486.98 -82.9663 87.9949 -94.0336 -1061.99 TIMING: 1493000 CPU: 5358.36, 0.0229161/step Wall: 5358.36, 0.0229161/step, 36.704 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1493000 6300.8653 12145.0156 4935.6269 222.4460 -113836.0116 1299.1713 1.8518 0.0000 35190.8282 -53740.2064 308.3202 -88931.0346 -53547.4415 307.4202 -12162.0819 108.6503 454466.5394 -9.4115 -9.8716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1493000 WRITING COORDINATES TO DCD FILE AT STEP 1493000 WRITING COORDINATES TO RESTART FILE AT STEP 1493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1493000 FINISHED WRITING RESTART VELOCITIES SMD 1493100 -17.2626 -5.92578 -10.4161 0 -0 299.833 PRESSURE: 1493100 -11723.8 -2.5346 14.7646 -2.5346 -11843.2 -275.537 17.8244 -278.829 -13548 GPRESSURE: 1493100 439.468 -359.066 139.328 -228.541 504.949 -190.802 299.929 -199.24 -1150.49 PRESSAVG: 1493100 593.56 -160.805 122.566 -160.805 474.876 -112.273 128.226 -114.171 -1100.22 GPRESSAVG: 1493100 587.6 -172.3 122.391 -165.953 469.282 -107.092 130.159 -111.618 -1093.66 ENERGY: 1493100 6344.2794 12256.0469 5005.1880 254.9233 -113923.2027 1268.5481 1.5486 0.0000 34915.8586 -53876.8098 305.9110 -88792.6684 -53696.3945 307.4403 -12371.6597 -68.6894 454478.1718 -10.5945 -12.2599 SMD 1493200 -17.3147 -6.1181 -10.4136 0 -0 298.607 PRESSURE: 1493200 -11628.1 22.425 42.2211 22.425 -11849.8 68.9424 40.6927 67.8297 -13266.1 GPRESSURE: 1493200 796.503 -5.20416 191.095 -107.928 494.447 48.6106 127.257 83.7316 -1128.49 PRESSAVG: 1493200 567.139 -163.998 101.352 -163.998 623.778 -49.1838 103.752 -53.969 -1079.49 GPRESSAVG: 1493200 566.074 -144.422 108.483 -163.498 616.386 -45.5102 98.9074 -71.0906 -1077.83 ENERGY: 1493200 6402.5079 12120.0535 5006.6737 262.6833 -113787.2756 1280.5692 0.4932 0.0000 34932.1920 -53782.1027 306.0541 -88714.2947 -53598.4749 306.7762 -12247.9859 54.1520 453922.0010 37.1408 34.8767 SMD 1493300 -17.4139 -5.82195 -10.5032 0 -0 329.393 PRESSURE: 1493300 -11322.4 -64.9449 185.541 -64.9449 -11588.9 50.6782 188.773 54.9769 -13389.3 GPRESSURE: 1493300 874.896 88.5367 194.776 1.31457 529.255 -29.3907 229.649 243.408 -1179.55 PRESSAVG: 1493300 666.329 -91.5906 51.6019 -91.5906 503.548 -17.3453 53.5417 -16.4064 -1141.04 GPRESSAVG: 1493300 671.776 -107.165 50.8855 -83.3599 506.577 -24.945 47.9748 0.726828 -1146.13 ENERGY: 1493300 6340.5006 12175.6078 4968.1240 237.9588 -113781.6501 1314.7266 0.6832 0.0000 34910.0009 -53834.0481 305.8597 -88744.0490 -53644.2514 306.7029 -12100.2040 74.8677 453448.5443 9.6111 10.7407 SMD 1493400 -17.1276 -5.42516 -9.79939 0 -0 84.5541 PRESSURE: 1493400 -11963.6 175.993 670.176 175.993 -12048.8 -17.5446 679.818 -24.2574 -13476.6 GPRESSURE: 1493400 345.011 154.398 371.932 219.416 99.8534 -45.9686 236.694 47.9766 -1190.26 PRESSAVG: 1493400 643.31 -84.6517 183.133 -84.6517 560.037 -48.6691 188.72 -51.4435 -1189.41 GPRESSAVG: 1493400 641.989 -80.6901 182.005 -98.3382 562.34 -55.3971 181.81 -52.3465 -1187.3 ENERGY: 1493400 6394.2782 12119.9284 5018.7782 239.8336 -114073.0420 1400.0898 1.0310 0.0000 35030.0122 -53869.0906 306.9112 -88899.1028 -53680.0834 306.9167 -12496.3198 -248.4659 453454.5512 4.6463 5.6780 SMD 1493500 -17.116 -6.07958 -9.74061 0 -0 63.7859 PRESSURE: 1493500 -11728.8 -423.617 114.844 -423.617 -11672 -69.0294 132.969 -57.946 -13335.5 GPRESSURE: 1493500 834.028 -248.566 -96.1016 -174.829 839.512 131.365 48.2004 74.742 -1066.75 PRESSAVG: 1493500 642.788 -58.7027 64.3867 -58.7027 537.649 -64.5888 78.2232 -63.7132 -1180.1 GPRESSAVG: 1493500 639.696 -66.2872 63.6882 -45.1213 543.774 -58.4653 89.7725 -71.456 -1175 ENERGY: 1493500 6423.1297 12347.9789 4996.9480 244.4082 -114081.1890 1316.4400 2.0670 0.0000 34886.8570 -53863.3601 305.6569 -88750.2170 -53687.3471 307.2450 -12245.4229 202.2635 453061.4910 0.1135 2.8229 SMD 1493600 -17.3994 -5.87772 -9.72265 0 -0 57.198 PRESSURE: 1493600 -11900.8 -369.575 29.0995 -369.575 -11580.7 -346.219 42.7867 -342.952 -13512.6 GPRESSURE: 1493600 820.637 -307.931 64.6516 -254.509 1235.58 13.3416 -47.3388 -168.339 -1180.8 PRESSAVG: 1493600 636.963 -25.6502 87.2861 -25.6502 617.718 -48.7521 105.167 -42.1417 -1260.69 GPRESSAVG: 1493600 634.495 -26.0345 91.8612 -22.7686 622.567 -44.5017 115.972 -39.0979 -1266.46 ENERGY: 1493600 6432.9636 12083.2163 5026.2651 261.4045 -114085.3553 1304.9061 1.6256 0.0000 35067.1411 -53907.8330 307.2365 -88974.9741 -53722.1817 306.9522 -12331.3493 291.8041 451913.0287 -2.0020 -3.1333 SMD 1493700 -17.2287 -6.86902 -9.80421 0 -0 85.1851 PRESSURE: 1493700 -11615 -276.316 113.129 -276.316 -11585 -83.305 128.026 -87.6547 -13603.3 GPRESSURE: 1493700 707.588 -65.83 208.894 -221.86 627.154 -27.3972 123.468 -10.4128 -1400.74 PRESSAVG: 1493700 739.17 20.2365 139.868 20.2365 630.726 -24.742 153.706 -24.6739 -1342.71 GPRESSAVG: 1493700 739.436 23.4912 134.272 11.0305 612.366 -19.2516 151.954 -27.3361 -1347.09 ENERGY: 1493700 6268.6954 12128.4368 5100.3588 237.3403 -113883.0556 1185.6103 1.5858 0.0000 35070.3528 -53890.6755 307.2646 -88961.0283 -53700.5536 308.2899 -12267.7490 -22.0004 452726.5636 9.0607 1.5703 SMD 1493800 -17.1492 -7.00059 -9.41794 0 0 -49.3521 PRESSURE: 1493800 -11830.1 -221.811 96.8431 -221.811 -11619.2 -238.135 107.273 -245.032 -13948.2 GPRESSURE: 1493800 446.292 -7.2113 96.8686 -133.767 478.362 -213.129 85.068 -151.693 -1686.76 PRESSAVG: 1493800 687.88 -46.0882 114.228 -46.0882 716.046 48.8472 125.066 43.0381 -1330.92 GPRESSAVG: 1493800 690.394 -46.692 109.639 -40.3863 715.933 30.4754 130.686 42.0138 -1325.54 ENERGY: 1493800 6411.9296 12076.4205 5070.0282 262.8365 -113892.7082 1174.8911 0.9347 0.0000 35045.4236 -53850.2441 307.0462 -88895.6677 -53665.0517 307.4699 -12465.8223 -254.0339 452450.6481 24.3346 26.9295 SMD 1493900 -16.9198 -7.09865 -9.00871 0 0 -191.863 PRESSURE: 1493900 -11409.1 -175.623 284.526 -175.623 -11649.9 -145.577 306.17 -154.743 -13031.6 GPRESSURE: 1493900 845.67 64.9189 309.785 101.863 487.54 -150.462 96.504 -239.727 -1060.25 PRESSAVG: 1493900 548.848 33.0504 189.14 33.0504 802.022 19.1519 206.092 12.7773 -1320.37 GPRESSAVG: 1493900 545.961 28.1306 201.292 30.6864 801.686 27.1829 189.468 21.9049 -1322.19 ENERGY: 1493900 6478.5396 12161.5916 5082.2517 239.1116 -113949.5540 1249.3674 1.9433 0.0000 35012.9341 -53723.8148 306.7616 -88736.7489 -53539.2144 307.8154 -12030.1912 90.9870 451830.0751 10.1674 8.4847 SMD 1494000 -16.9498 -6.90332 -9.08727 0 0 -164.919 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1494000 -11091.6 -195.024 -166.529 -195.024 -10710.6 104.917 -157.859 98.8049 -12583.5 GPRESSURE: 1494000 1097.97 75.7413 -70.5001 -46.3627 1340.86 9.08 -93.2953 83.4163 -634.869 PRESSAVG: 1494000 533.93 -45.6094 128.92 -45.6094 643 -7.89051 145.177 -16.9877 -1295.94 GPRESSAVG: 1494000 533.847 -36.2541 123.411 -45.4163 650.517 -12.2727 142.249 -20.0023 -1296.51 TIMING: 1494000 CPU: 5381.35, 0.0229957/step Wall: 5381.35, 0.0229957/step, 36.8251 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1494000 6370.0643 12054.3962 5032.1559 246.7830 -113781.6860 1312.2525 0.9218 0.0000 35050.5327 -53714.5796 307.0910 -88765.1123 -53526.3357 307.2623 -11461.9345 601.3194 452125.3519 -39.6699 -37.3811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1494000 WRITING COORDINATES TO DCD FILE AT STEP 1494000 WRITING COORDINATES TO RESTART FILE AT STEP 1494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1494000 FINISHED WRITING RESTART VELOCITIES SMD 1494100 -16.8505 -6.83804 -9.05612 0 0 -176.088 PRESSURE: 1494100 -11654.7 112.439 32.5226 112.439 -11607.3 -83.6165 41.0091 -88.91 -13261.7 GPRESSURE: 1494100 584.626 39.3005 -28.2622 -6.27476 551.618 -103.246 40.0828 301.834 -1003.61 PRESSAVG: 1494100 520.624 -24.3609 85.704 -24.3609 728.749 25.7241 93.9007 25.1209 -1150 GPRESSAVG: 1494100 524.96 -43.139 85.8619 -28.6111 732.358 32.0062 112.329 34.3621 -1150.22 ENERGY: 1494100 6472.4709 12116.9407 5050.1887 239.2205 -113973.9712 1389.5645 1.2275 0.0000 35082.8446 -53621.5138 307.3741 -88704.3584 -53434.3429 307.4071 -12174.5536 44.2105 452141.4945 33.1240 35.7001 SMD 1494200 -17.0758 -7.16703 -9.26836 0 0 -102.703 PRESSURE: 1494200 -11935.5 -165.943 146.545 -165.943 -11239.8 -98.7168 160.551 -101.781 -13569.7 GPRESSURE: 1494200 634.407 -129.261 262.435 12.5483 495.001 42.5078 213.272 189.213 -1280.27 PRESSAVG: 1494200 580.323 -68.9685 51.4464 -68.9685 558.942 7.10469 61.572 1.57444 -1091.37 GPRESSAVG: 1494200 578.967 -61.0346 64.2758 -65.5419 555.428 9.45701 54.6306 1.06555 -1081.06 ENERGY: 1494200 6402.1741 12093.6097 5020.0490 245.7577 -113617.4824 977.9812 2.5176 0.0000 35179.5116 -53695.8816 308.2210 -88875.3932 -53513.7286 307.8712 -12248.3234 -50.2878 452509.2612 15.9646 17.7794 SMD 1494300 -16.7257 -7.39861 -9.35076 0 0 -74.4261 PRESSURE: 1494300 -11689.2 -48.9054 61.4374 -48.9054 -11378.6 400.686 74.6481 389.033 -13239.8 GPRESSURE: 1494300 815.297 -78.9549 148.412 2.67641 801.398 239.611 131.423 336.225 -854.34 PRESSAVG: 1494300 529.441 -41.7227 85.816 -41.7227 654.605 112.525 100.671 102.65 -1207.78 GPRESSAVG: 1494300 534.198 -38.3098 73.2581 -42.3614 659.808 105.407 92.2234 94.6942 -1215.44 ENERGY: 1494300 6523.5779 12048.6649 4987.1945 248.4640 -113813.4036 1227.9357 2.1048 0.0000 35016.0415 -53759.4202 306.7888 -88775.4617 -53577.8944 307.5869 -12102.5421 254.1185 452196.0149 -7.9102 -7.1447 SMD 1494400 -16.4243 -7.3674 -9.04374 0 0 -181.432 PRESSURE: 1494400 -12821.8 80.8153 -119.22 80.8153 -12743.7 79.3079 -105.208 61.2893 -14297.2 GPRESSURE: 1494400 -283.169 -65.174 90.6908 -25.6582 -264.98 83.58 44.7402 29.3008 -2051.96 PRESSAVG: 1494400 482.885 -25.1283 -12.1197 -25.1283 670.885 -5.48262 1.98177 -19.2961 -1058.33 GPRESSAVG: 1494400 479.997 -15.4505 -11.0787 -21.3774 664.237 -4.75403 11.3425 -25.0124 -1065.69 ENERGY: 1494400 6483.5815 12146.3273 4936.5202 226.5829 -113476.9150 821.2750 2.0686 0.0000 34968.9476 -53891.6118 306.3762 -88860.5594 -53701.7627 307.1776 -13287.5675 -866.7032 454278.3836 31.8126 26.1831 SMD 1494500 -16.2537 -7.67361 -9.25359 0 0 -108.875 PRESSURE: 1494500 -11620 -42.7887 -370.656 -42.7887 -11625.6 197.24 -363.556 182.919 -12993.5 GPRESSURE: 1494500 766.605 73.8143 -81.8331 102.16 629.706 199.126 -207.826 137.841 -951.678 PRESSAVG: 1494500 515.42 -7.67512 125.087 -7.67512 531.74 55.9098 135.583 41.3296 -1069.15 GPRESSAVG: 1494500 512.709 -12.537 123.973 -18.9565 536.154 57.1381 133.576 49.4786 -1065.49 ENERGY: 1494500 6436.4996 12112.2054 4980.3496 247.4129 -113937.8985 1246.8691 1.9560 0.0000 34994.1509 -53918.4549 306.5970 -88912.6058 -53736.3906 306.0593 -12079.7004 148.2109 453145.8417 -7.3298 -5.5436 SMD 1494600 -16.5379 -7.25831 -9.50324 0 0 -22.4985 PRESSURE: 1494600 -12001.7 -247.233 95.0509 -247.233 -12119.5 234.931 99.0877 228.377 -13735 GPRESSURE: 1494600 516.879 -86.1085 -46.4241 -5.44511 300.166 149.157 0.865324 140.045 -1462.09 PRESSAVG: 1494600 499.128 -163.093 -146.643 -163.093 552.24 57.3069 -142.715 47.7747 -1070.5 GPRESSAVG: 1494600 504.588 -152.631 -153.183 -155.315 551.39 60.525 -143.976 49.6271 -1072 ENERGY: 1494600 6431.3978 12135.9874 4955.8455 236.4487 -114066.0117 1271.9591 1.1024 0.0000 35054.3829 -53978.8879 307.1247 -89033.2708 -53792.7936 306.5329 -12618.7309 -215.0162 453024.9688 -6.3779 -5.3413 SMD 1494700 -16.6452 -7.22308 -9.42684 0 0 -49.3865 PRESSURE: 1494700 -11711.2 -222.811 -43.4886 -222.811 -11299.3 -56.8937 -42.4466 -58.5883 -12820.7 GPRESSURE: 1494700 920.757 -69.8394 -106.775 -4.94806 1089.39 -80.6508 32.3005 -135.013 -541.057 PRESSAVG: 1494700 484.11 -42.2145 -102.082 -42.2145 518.697 -5.45156 -101.736 -11.507 -1037.04 GPRESSAVG: 1494700 481.223 -49.9075 -100.97 -38.3308 519.744 0.420718 -101.493 -11.7114 -1029.58 ENERGY: 1494700 6369.5026 12236.4065 5021.1852 244.6563 -114036.3928 1437.8606 0.8158 0.0000 34861.3486 -53864.6172 305.4335 -88725.9658 -53678.2935 306.4225 -11943.7656 489.6967 452904.3055 -11.4126 -9.5382 SMD 1494800 -16.4148 -7.54808 -9.28 0 0 -100.744 PRESSURE: 1494800 -11154.3 -130.788 4.92506 -130.788 -11812.9 64.7523 5.68731 51.6596 -12742.6 GPRESSURE: 1494800 997.92 50.7557 0.479593 144.28 587.98 122.439 -150.024 71.3544 -797.738 PRESSAVG: 1494800 435.278 -59.748 29.9865 -59.748 631.919 63.2927 31.7292 57.9258 -1069.77 GPRESSAVG: 1494800 444.513 -58.9305 30.8857 -57.0958 634.382 51.0378 36.9244 47.3896 -1078.73 ENERGY: 1494800 6447.4477 12191.5528 5013.2989 261.8757 -113994.5098 1299.7303 0.8377 0.0000 34974.4803 -53805.2864 306.4246 -88779.7667 -53621.9279 306.9375 -11903.2659 262.7209 453226.4357 -0.8585 0.0554 SMD 1494900 -16.9288 -7.35232 -9.33541 0 0 -81.8427 PRESSURE: 1494900 -12316.9 -281.08 -97.2592 -281.08 -11963 -117.056 -99.5239 -126.951 -13245.9 GPRESSURE: 1494900 -1.70391 -106.588 -14.7831 45.3319 440.817 -89.8429 -223.133 -50.3684 -1192.35 PRESSAVG: 1494900 444.517 -63.1776 26.7592 -63.1776 570.668 -5.81439 25.2297 -16.8182 -1022.46 GPRESSAVG: 1494900 438.706 -72.4227 34.3278 -66.4474 571.902 -0.65135 12.9804 -18.3196 -1019.96 ENERGY: 1494900 6320.2487 12080.3554 4997.0281 253.6311 -113551.9462 973.5324 1.2061 0.0000 35055.9789 -53869.9655 307.1387 -88925.9444 -53690.2451 307.0206 -12508.5773 -251.0778 453231.0389 -2.4243 -3.1169 SMD 1495000 -16.8932 -7.45659 -9.98709 0 -0 144.199 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1495000 -11896.6 -303.373 96.319 -303.373 -11793.2 190.239 95.8422 173.888 -13765 GPRESSURE: 1495000 653.218 -36.5359 47.4388 -35.4239 787.478 181.547 -60.6708 196.57 -1263.65 PRESSAVG: 1495000 438.512 -65.3184 116.289 -65.3184 656.504 26.9863 114.858 12.9123 -1062.3 GPRESSAVG: 1495000 436.418 -58.0608 108.942 -61.9088 651.335 24.8777 112.914 26.9411 -1055.19 TIMING: 1495000 CPU: 5404.13, 0.0227786/step Wall: 5404.13, 0.0227786/step, 36.4711 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1495000 6406.6014 12190.8354 5004.3520 232.0232 -114037.6013 1345.4222 2.8293 0.0000 35089.1733 -53766.3645 307.4295 -88855.5378 -53588.6999 306.9781 -12484.9170 59.0143 452867.6082 10.9043 10.8558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1495000 WRITING COORDINATES TO DCD FILE AT STEP 1495000 WRITING COORDINATES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART VELOCITIES SMD 1495100 -16.9376 -7.008 -10.4491 0 -0 304.336 PRESSURE: 1495100 -12036.1 141.464 -54.3758 141.464 -12044.7 500.564 -58.9655 491.311 -13169.5 GPRESSURE: 1495100 554.026 109.689 68.6629 145.426 523.864 259.102 6.53274 163.747 -1195.81 PRESSAVG: 1495100 512.532 -72.2439 68.7046 -72.2439 613.978 181.982 65.0826 169.803 -1140.02 GPRESSAVG: 1495100 517.61 -59.3219 65.7268 -84.6561 607.838 183.33 80.1105 167.957 -1148.4 ENERGY: 1495100 6413.0235 12162.7884 5011.7617 243.2316 -113938.1135 1223.8662 1.1052 0.0000 35093.2342 -53789.1027 307.4651 -88882.3369 -53600.3999 307.1493 -12416.7953 -39.3060 453965.9674 -4.5039 -7.6493 SMD 1495200 -17.3215 -6.76144 -10.5654 0 -0 344.412 PRESSURE: 1495200 -11484 125.417 210.386 125.417 -12402.2 408.102 201.183 405.029 -13745.4 GPRESSURE: 1495200 493.647 50.0478 332.528 209.243 -80.155 91.1081 85.7262 194.066 -1645.96 PRESSAVG: 1495200 668.859 29.6544 41.0316 29.6544 496.007 153.492 31.7822 145.528 -1144.79 GPRESSAVG: 1495200 651.007 17.7302 48.1218 42.2587 497.861 151.405 30.2154 128.722 -1146.62 ENERGY: 1495200 6372.0082 12152.1098 4976.6181 226.9291 -113840.5244 1270.0040 1.1310 0.0000 35082.6102 -53759.1139 307.3720 -88841.7242 -53576.2232 307.3754 -12543.8423 -410.8212 454458.9182 6.6929 0.7497 LDB: ============= START OF LOAD BALANCING ============== 5416.27 LDB: ============== END OF LOAD BALANCING =============== 5416.27 SMD 1495300 -17.3856 -6.62171 -9.99242 0 -0 145.01 PRESSURE: 1495300 -11469.4 343.609 -244.174 343.609 -10735.3 439.837 -248.718 433.283 -13026.3 GPRESSURE: 1495300 730.123 232.259 -70.6572 156.069 1403.07 485.093 -176.32 408.622 -638.671 PRESSAVG: 1495300 600.905 80.6901 20.6101 80.6901 659.64 112.136 12.8644 106.655 -1127.05 GPRESSAVG: 1495300 611.15 77.8555 24.2008 76.984 653.767 103.716 0.0992056 124.643 -1118.85 ENERGY: 1495300 6393.0938 12138.0195 4952.1464 249.6525 -113955.1290 1508.7668 1.0782 0.0000 35001.4974 -53710.8743 306.6614 -88712.3717 -53526.6768 307.1512 -11743.6312 498.1734 454093.5762 44.4983 48.6888 LDB: ============= START OF LOAD BALANCING ============== 5418.56 LDB: TIME 5418.56 LOAD: AVG 1.50865 MAX 1.53761 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22645 LDB: TIME 5418.56 LOAD: AVG 1.50865 MAX 1.53761 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22645 LDB: ============== END OF LOAD BALANCING =============== 5418.56 SMD 1495400 -16.9834 -6.72266 -9.86782 0 -0 101.378 PRESSURE: 1495400 -11529.8 -25.402 -195.042 -25.402 -12222.7 493.996 -199.502 496.653 -13009 GPRESSURE: 1495400 582.627 -139.291 -52.3341 1.15887 198.61 282.702 -102.427 469.649 -931.382 PRESSAVG: 1495400 577.391 -19.6055 71.7526 -19.6055 529.392 19.0547 67.5916 17.3857 -1128.99 GPRESSAVG: 1495400 574.977 -15.3589 64.9697 -17.3093 539.953 23.3802 71.8709 21.1139 -1127.03 ENERGY: 1495400 6351.1410 12230.7938 5015.6905 262.9513 -113989.0419 1350.2320 0.7158 0.0000 35078.5446 -53698.9728 307.3364 -88777.5174 -53512.7909 307.1831 -12253.8485 -50.0483 453436.4648 -7.4014 -4.0323 SMD 1495500 -16.8511 -6.45304 -9.86686 0 -0 100.696 PRESSURE: 1495500 -11761.3 -307.436 -93.3926 -307.436 -11612.7 203.608 -92.2973 199.545 -12932.3 GPRESSURE: 1495500 398.235 -209.649 31.7357 -266.048 565.631 196.008 -22.8075 405.742 -1029.74 PRESSAVG: 1495500 579.971 22.2129 5.64418 22.2129 545.908 46.5817 4.5968 47.4139 -1084.67 GPRESSAVG: 1495500 578.862 22.7367 5.91887 25.4226 549.374 58.3582 4.78112 30.8156 -1093.74 ENERGY: 1495500 6380.4150 12173.0389 4975.1382 247.0275 -113279.7706 916.7568 0.6955 0.0000 34948.4277 -53638.2710 306.1964 -88586.6986 -53461.5155 307.5194 -12102.0826 -21.9571 454385.4286 13.7364 11.4988 SMD 1495600 -16.8895 -6.38542 -10.0344 0 -0 158.556 PRESSURE: 1495600 -12253.8 91.4485 465.72 91.4485 -12105.4 110.824 470.959 92.6638 -13257.7 GPRESSURE: 1495600 366.153 291.137 216.59 202.788 -20.7056 104.066 78.363 259.604 -1053.27 PRESSAVG: 1495600 375.095 -42.2592 62.7528 -42.2592 653.835 17.6081 61.335 4.06351 -1055.15 GPRESSAVG: 1495600 386.913 -40.5294 59.3538 -38.2828 653.111 17.3146 67.3321 26.4365 -1054.86 ENERGY: 1495600 6383.6965 12241.0547 4942.7380 235.3489 -113648.8574 1130.9650 1.3792 0.0000 35087.6066 -53626.0685 307.4158 -88713.6751 -53435.2759 307.0880 -12538.9670 -235.9411 454435.5282 -8.7415 -4.9440 SMD 1495700 -17.2514 -6.42104 -10.2783 0 -0 242.917 PRESSURE: 1495700 -12205.7 -367.703 66.9266 -367.703 -11323.2 474.474 66.6311 455.044 -13248 GPRESSURE: 1495700 363.792 -91.2213 327.766 -101.867 744.306 206.172 2.16228 294.83 -1002.28 PRESSAVG: 1495700 538.571 -42.5765 43.2788 -42.5765 603.714 96.0422 44.6148 77.6473 -1085.01 GPRESSAVG: 1495700 532.891 -50.3269 54.1732 -38.9276 595.607 88.1852 42.8854 59.0446 -1088.95 ENERGY: 1495700 6355.6621 12281.7207 4985.9692 254.7511 -113585.2474 1184.7489 1.4222 0.0000 35015.8726 -53505.1006 306.7873 -88520.9733 -53317.4969 308.2289 -12258.9867 35.2731 454504.3003 19.0904 13.1824 SMD 1495800 -17.7826 -6.60456 -10.4809 0 -0 312.96 PRESSURE: 1495800 -12094.3 -315.458 -13.5048 -315.458 -10903.2 -166.847 -13.9628 -168.697 -12803.7 GPRESSURE: 1495800 774.092 -42.3549 138.273 -180.197 1383.48 -84.5488 56.4202 -49.8071 -624.364 PRESSAVG: 1495800 467.843 -84.4212 130.134 -84.4212 618.714 83.3099 131.265 73.8277 -1112.32 GPRESSAVG: 1495800 467.661 -71.15 120.071 -93.7601 624.218 86.0319 131.226 72.9322 -1110.38 ENERGY: 1495800 6400.7081 12358.4341 4997.9106 255.2157 -113780.2293 1368.6963 1.1989 0.0000 35020.1787 -53377.8869 306.8250 -88398.0656 -53193.6739 307.9277 -11933.7317 511.0706 453706.3879 -8.5889 -6.1677 SMD 1495900 -17.9105 -6.41825 -10.7131 0 -0 393.278 PRESSURE: 1495900 -12189.2 -302.573 135.831 -302.573 -11633.2 -58.155 134.562 -48.4729 -13675.5 GPRESSURE: 1495900 265.348 -25.1909 137.742 18.2616 419.605 17.2321 -34.4466 58.9821 -1559.02 PRESSAVG: 1495900 457.834 -84.6076 -9.89212 -84.6076 687.105 39.7219 -11.6027 43.1881 -1083.51 GPRESSAVG: 1495900 454.747 -91.2352 -11.0542 -81.6014 693.849 37.6785 -21.9073 57.1583 -1084.58 ENERGY: 1495900 6373.6587 12222.3639 5013.3010 249.9826 -113556.5611 1008.8450 0.8763 0.0000 35239.0259 -53448.5077 308.7424 -88687.5337 -53261.1530 308.1856 -12499.2826 -291.3552 455716.7173 20.4748 21.3384 SMD 1496000 -17.2875 -6.41447 -10.8279 0 -0 432.825 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1496000 -11645.9 -352.428 198.251 -352.428 -11862.1 110.477 186.32 117.142 -13907 GPRESSURE: 1496000 537.476 -174.31 111.882 -119.037 374.956 117.001 86.7887 138.313 -1694.7 PRESSAVG: 1496000 554.606 -90.5605 70.5939 -90.5605 597.346 102.786 62.2072 109.931 -1129.89 GPRESSAVG: 1496000 549.562 -90.9146 71.6465 -94.7861 589.593 100.993 69.9933 108.304 -1116.16 TIMING: 1496000 CPU: 5426.97, 0.0228383/step Wall: 5426.97, 0.0228383/step, 36.5603 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1496000 6512.1965 12198.5510 5010.7746 239.7005 -113641.9915 1250.5689 0.7753 0.0000 35056.5562 -53372.8685 307.1437 -88429.4247 -53190.5322 308.1881 -12471.6824 -260.7577 454935.0031 7.3532 7.6642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1496000 WRITING COORDINATES TO DCD FILE AT STEP 1496000 WRITING COORDINATES TO RESTART FILE AT STEP 1496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1496000 FINISHED WRITING RESTART VELOCITIES SMD 1496100 -16.9698 -6.67906 -9.98731 0 -0 140.454 PRESSURE: 1496100 -11770.6 -399.977 -163.121 -399.977 -11706.7 254.356 -161.465 248.288 -12952.6 GPRESSURE: 1496100 516.824 -240.049 -177.55 -207.128 642.605 268.761 24.0232 208.892 -952.746 PRESSAVG: 1496100 562.845 -187.827 -86.1759 -187.827 633.848 70.1174 -90.5801 67.9472 -1128.1 GPRESSAVG: 1496100 580.524 -194.836 -81.7488 -192.185 633.382 78.2168 -90.5937 53.6661 -1137.15 ENERGY: 1496100 6481.4906 12210.5535 4981.9639 253.4528 -113965.8497 1418.8236 1.3681 0.0000 35249.6831 -53368.5141 308.8358 -88618.1972 -53183.2163 308.6233 -12143.2997 68.8943 454281.6057 22.8654 25.5869 SMD 1496200 -17.3272 -6.62896 -9.00108 0 0 -202.502 PRESSURE: 1496200 -11441.4 -134.63 12.354 -134.63 -11100.4 209.546 15.8807 200.847 -13706.5 GPRESSURE: 1496200 752.319 -97.9227 152.406 -95.4371 947.982 116.828 -3.4421 273.086 -1477.31 PRESSAVG: 1496200 695.097 -198.244 70.4528 -198.244 619.05 93.2317 75.3686 86.8981 -1309.97 GPRESSAVG: 1496200 681.923 -192.889 62.4328 -201.903 618.381 77.9916 76.6554 92.3232 -1308.18 ENERGY: 1496200 6333.6578 12220.2737 4941.0783 242.8418 -113651.0213 1338.8369 2.1409 0.0000 35237.2433 -53334.9487 308.7268 -88572.1920 -53147.5852 309.3397 -12082.7777 74.3294 454571.1214 1.3937 -2.6254 SMD 1496300 -16.9375 -7.04135 -9.1489 0 0 -151.5 PRESSURE: 1496300 -11862 -292.094 28.1631 -292.094 -11409.4 166.783 27.6421 171.652 -13566.9 GPRESSURE: 1496300 610.92 -44.5124 -29.4318 -130.335 836.814 188.1 33.0788 -13.3154 -1018.19 PRESSAVG: 1496300 566.74 -96.184 2.60353 -96.184 630.884 13.6492 4.01798 12.999 -1219.1 GPRESSAVG: 1496300 565.349 -107.715 3.67384 -76.4579 633.626 19.2437 10.3686 19.5977 -1221.61 ENERGY: 1496300 6504.6429 12130.8274 4996.8010 240.3016 -113822.6957 1378.6126 3.2422 0.0000 35182.7136 -53385.5543 308.2491 -88568.2679 -53200.3912 308.5097 -12279.4337 143.1805 454562.6119 -7.1604 -7.5448 SMD 1496400 -16.4934 -7.2629 -9.38795 0 0 -68.8018 PRESSURE: 1496400 -10990 -153.496 252.417 -153.496 -11510.3 -73.4447 256.054 -67.7885 -13364 GPRESSURE: 1496400 1191.96 -108.119 215.08 23.5471 643.465 -256.015 192.038 -173.582 -923.518 PRESSAVG: 1496400 635.352 -53.2107 14.4908 -53.2107 655.58 22.1589 14.9413 26.7523 -1189.83 GPRESSAVG: 1496400 633.799 -54.4821 10.6826 -60.428 647.332 18.4452 11.4286 19.8152 -1188.34 ENERGY: 1496400 6398.8966 12304.5433 5006.3068 238.7011 -113597.0171 1331.3008 3.6312 0.0000 34979.6272 -53334.0101 306.4697 -88313.6373 -53147.9054 308.6191 -11954.7661 303.9694 455725.9537 33.7016 30.9297 SMD 1496500 -17.0322 -7.07017 -9.2904 0 0 -103.039 PRESSURE: 1496500 -11358.5 -371.604 377.895 -371.604 -11397.7 247.123 383.382 251.568 -13715.7 GPRESSURE: 1496500 965.127 -48.4383 169.688 -97.4566 899.558 18.9023 104.485 206.416 -1023.25 PRESSAVG: 1496500 555.48 -165.97 -2.47433 -165.97 635.942 -126.414 2.84979 -122.877 -1271.52 GPRESSAVG: 1496500 555.124 -152.856 15.9213 -172.706 646.651 -125.128 -7.48536 -115.995 -1272.33 ENERGY: 1496500 6402.4836 12203.0291 4987.2273 256.5223 -113740.0016 1390.4075 3.0275 0.0000 35166.7782 -53330.5260 308.1094 -88497.3042 -53145.6775 307.8938 -12157.3100 280.4795 454825.1002 -26.7005 -23.5196 SMD 1496600 -17.4892 -6.84384 -9.99949 0 -0 142.951 PRESSURE: 1496600 -11716.2 -298.717 -296.021 -298.717 -11956.5 94.4038 -289.678 101.185 -13902.8 GPRESSURE: 1496600 449.481 -195.338 -148.583 -151.743 427.435 -51.6106 -87.8417 -206.1 -1549.99 PRESSAVG: 1496600 595.104 -136.452 85.183 -136.452 618.505 -7.94501 92.7528 -1.64142 -1156.89 GPRESSAVG: 1496600 595.652 -143.294 77.3047 -136.248 612.801 -12.1774 106.766 3.01942 -1157.73 ENERGY: 1496600 6524.9209 12260.4517 5014.7705 259.1209 -113459.0513 1002.3746 3.1629 0.0000 35140.6299 -53253.6201 307.8803 -88394.2500 -53059.3380 308.8368 -12525.1652 -224.3565 455779.0812 18.9069 16.9077 SMD 1496700 -17.9244 -7.06237 -10.0729 0 -0 168.094 PRESSURE: 1496700 -11991.4 -223.582 -250.224 -223.582 -11751.6 233.88 -249.26 238.435 -13094.5 GPRESSURE: 1496700 445.38 -108.875 -70.1424 -130.555 605.496 214.737 -162.122 187.193 -969.868 PRESSAVG: 1496700 667.048 -90.1244 -84.2495 -90.1244 595.935 42.5123 -81.4823 45.7615 -1214.61 GPRESSAVG: 1496700 675.295 -94.0022 -79.2776 -83.369 594.003 43.9875 -90.689 50.1953 -1216.38 ENERGY: 1496700 6463.9614 12271.4242 5008.3490 257.3610 -113536.5026 1101.7391 2.6818 0.0000 35143.7057 -53287.2803 307.9073 -88430.9861 -53094.6364 308.2378 -12279.1787 27.0027 455288.8413 16.1237 17.6375 SMD 1496800 -17.6113 -6.60832 -9.94496 0 -0 123.31 PRESSURE: 1496800 -11222.4 109.403 -282.99 109.403 -11066.8 -11.5801 -284.797 -14.8298 -12344.3 GPRESSURE: 1496800 787.766 152.05 -179.822 203.537 1054.18 189.696 -215.103 -164.095 -510.648 PRESSAVG: 1496800 420.626 -75.9007 24.0723 -75.9007 579.189 15.5142 22.4159 14.4742 -1082.62 GPRESSAVG: 1496800 428.325 -67.3112 13.6749 -78.3442 579.082 21.7886 14.8556 6.46527 -1087.28 ENERGY: 1496800 6386.9844 12233.9600 4926.2093 238.3280 -113885.2316 1628.3102 2.2087 0.0000 35084.8576 -53384.3734 307.3917 -88469.2310 -53203.0741 307.9702 -11544.5190 443.7649 455032.1367 -27.6003 -26.6250 SMD 1496900 -17.465 -6.47965 -9.80911 0 -0 75.7698 PRESSURE: 1496900 -11408.2 -215.558 104.018 -215.558 -11749.1 78.5389 102.78 73.9233 -13372.7 GPRESSURE: 1496900 785.608 -183.867 70.6865 -116.872 562.46 129.644 103.179 13.6553 -1122.03 PRESSAVG: 1496900 543.338 -73.8541 7.31675 -73.8541 513.271 36.5061 8.217 28.6288 -1122.97 GPRESSAVG: 1496900 529.37 -70.6832 3.61245 -70.2609 512.887 30.6476 21.741 43.5338 -1116.89 ENERGY: 1496900 6425.4321 12142.6041 5006.1426 252.8936 -113690.2078 1300.2170 2.5096 0.0000 35130.1380 -53430.2708 307.7884 -88560.4088 -53244.6031 308.8948 -12176.6870 75.3452 456569.2572 -22.1188 -24.8778 SMD 1497000 -17.3937 -6.38129 -9.85959 0 -0 92.9587 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1497000 -11754.5 -91.1711 -139.326 -91.1711 -11862.1 417.924 -141.226 414.451 -13403.4 GPRESSURE: 1497000 370.299 94.346 -210.877 30.6311 236.465 319.201 60.4425 9.27901 -1510.55 PRESSAVG: 1497000 520.646 -111.221 -103.783 -111.221 553.594 113.277 -103.992 109.554 -1078.29 GPRESSAVG: 1497000 524.324 -119.475 -89.3543 -120.157 555.489 118.453 -104.373 93.8858 -1086.15 TIMING: 1497000 CPU: 5449.79, 0.022816/step Wall: 5449.79, 0.022816/step, 36.5183 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1497000 6400.6834 12335.8848 5014.0281 239.6798 -113705.2189 1224.8153 3.0972 0.0000 35108.7143 -53378.3160 307.6007 -88487.0303 -53190.6948 307.6616 -12340.0094 -301.2623 457083.9978 -1.3485 -2.1125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1497000 WRITING COORDINATES TO DCD FILE AT STEP 1497000 WRITING COORDINATES TO RESTART FILE AT STEP 1497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1497000 FINISHED WRITING RESTART VELOCITIES SMD 1497100 -17.1905 -6.63181 -10.0692 0 -0 165.422 PRESSURE: 1497100 -11925 -134.514 166.264 -134.514 -11641.1 241.005 161.201 236.913 -13373.2 GPRESSURE: 1497100 448.735 49.959 57.6239 -54.3302 494.615 151.093 83.6141 65.0772 -1133.07 PRESSAVG: 1497100 560.363 -40.3471 -9.92659 -40.3471 568.103 189.577 -11.8191 184.102 -1101.89 GPRESSAVG: 1497100 563.869 -31.9493 -22.3732 -41.8193 567.417 182.667 -8.59887 182.134 -1096.5 ENERGY: 1497100 6496.3624 12252.7462 5000.3363 234.2925 -113783.2555 1342.6255 3.5545 0.0000 35057.9843 -53395.3538 307.1563 -88453.3381 -53206.0679 308.3267 -12313.0904 -63.2415 456371.1992 8.8591 11.5959 SMD 1497200 -17.3556 -6.54784 -9.67567 0 -0 28.3714 PRESSURE: 1497200 -12070.2 49.3269 -29.7461 49.3269 -11742.4 178.133 -36.7884 177.075 -13679 GPRESSURE: 1497200 329.189 349.226 51.3111 224.511 466.737 70.3095 -104.542 73.5794 -1320.39 PRESSAVG: 1497200 488.507 2.92958 2.42038 2.92958 664.561 156.658 -3.73424 153.857 -1090.32 GPRESSAVG: 1497200 486.589 -1.7881 6.57961 8.63527 670.23 164.633 -11.6738 155.607 -1093.54 ENERGY: 1497200 6334.7803 12172.0343 4994.4674 252.9170 -113498.2231 1010.4506 2.6941 0.0000 35316.3914 -53414.4881 309.4203 -88730.8794 -53216.0882 307.7509 -12497.1900 -174.8198 455599.2650 20.9162 21.0915 SMD 1497300 -16.9428 -6.76102 -9.26059 0 0 -116.172 PRESSURE: 1497300 -11522.6 83.6232 -82.9067 83.6232 -11564.4 249.638 -83.998 249.673 -13175.7 GPRESSURE: 1497300 829.261 233.361 -80.2745 27.1346 536.059 134.093 -103.543 71.7223 -952.931 PRESSAVG: 1497300 586.619 17.6691 76.6 17.6691 604.036 215.324 70.2672 214.821 -1157.61 GPRESSAVG: 1497300 583.218 18.995 75.762 15.4098 602.423 218.058 64.9262 214.37 -1156.14 ENERGY: 1497300 6375.9939 12066.6024 5055.6449 250.2452 -113543.4680 1197.1588 1.6084 0.0000 35246.4625 -53349.7519 308.8076 -88596.2144 -53161.5276 307.8192 -12087.5602 137.4628 455194.9132 11.0164 9.8351 SMD 1497400 -16.7993 -7.27642 -9.03827 0 0 -193.751 PRESSURE: 1497400 -11770.4 -110.155 -327.266 -110.155 -11428.1 463.573 -319.72 459.89 -12997.2 GPRESSURE: 1497400 697.259 -254.516 -232.175 -51.0893 521.985 229.375 -271.947 198.792 -946.927 PRESSAVG: 1497400 601.061 -0.0083491 18.4899 -0.00834915 470.037 187.215 22.2228 185.449 -1050.23 GPRESSAVG: 1497400 598.93 -4.36616 19.9401 -12.5165 465.838 183.658 21.2085 177.599 -1041.71 ENERGY: 1497400 6413.7978 12369.8101 4987.5833 256.1856 -113837.8465 1426.3823 1.7507 0.0000 35174.1478 -53208.1888 308.1740 -88382.3366 -53024.2832 309.2005 -12065.2103 90.7721 455898.2020 6.9574 7.6854 SMD 1497500 -16.3272 -7.09978 -9.11548 0 0 -167.277 PRESSURE: 1497500 -11770.3 27.5303 -328.739 27.5303 -11480.7 114.274 -326.492 115.443 -13017.8 GPRESSURE: 1497500 546.755 -157.005 -213.73 -0.547759 665.194 64.0215 -368.115 130.246 -1020.46 PRESSAVG: 1497500 559.418 -49.7118 -32.2216 -49.7118 653.599 119.183 -26.1346 119.888 -1155.27 GPRESSAVG: 1497500 556.09 -47.7043 -27.3326 -47.4421 659.882 122.714 -17.5112 126.288 -1162 ENERGY: 1497500 6428.0252 12243.4682 5073.5931 259.4981 -113723.2435 1441.0266 2.5075 0.0000 35146.2531 -53128.8717 307.9296 -88275.1248 -52938.9135 309.1601 -12089.5870 63.8295 457244.8655 19.2491 17.9891 SMD 1497600 -16.6805 -7.54155 -9.08099 0 0 -179.607 PRESSURE: 1497600 -11168.8 -186.708 93.616 -186.708 -11222.2 314.302 97.511 319.039 -13021.1 GPRESSURE: 1497600 916.773 -265.462 120.552 -185.474 748.768 120.566 -21.7845 176.278 -1131.88 PRESSAVG: 1497600 615.717 -28.5003 -35.1354 -28.5003 420.799 192.612 -31.4399 195.915 -1112.9 GPRESSAVG: 1497600 611.468 -27.6889 -31.118 -25.5401 423.923 190.524 -35.426 198.122 -1112.39 ENERGY: 1497600 6425.6431 12261.3811 5005.2328 246.5399 -113298.8093 1179.0552 1.8438 0.0000 34942.5810 -53236.5325 306.1452 -88179.1134 -53056.9639 308.6711 -11804.0291 177.8859 457771.2689 -25.4599 -25.6669 SMD 1497700 -16.4217 -7.59938 -8.95589 0 0 -223.413 PRESSURE: 1497700 -11370.9 85.1963 -61.6659 85.1963 -11694.8 175.801 -56.6762 183.789 -13295.4 GPRESSURE: 1497700 679.839 43.6258 115.794 90.2384 638.634 4.98087 -94.501 136.171 -1165.11 PRESSAVG: 1497700 598.991 -54.5312 72.0038 -54.5312 548.683 36.3273 76.8214 44.262 -1160.73 GPRESSAVG: 1497700 604.769 -52.0501 61.4923 -44.3665 537.462 29.1477 82.9698 47.6582 -1157.57 ENERGY: 1497700 6476.6672 12231.8518 4998.5773 236.2031 -113945.3635 1450.5228 2.5990 0.0000 35333.5821 -53215.3602 309.5709 -88548.9423 -53030.8711 309.1788 -12120.3795 51.1210 455448.1718 -4.3504 -5.1142 SMD 1497800 -16.4625 -7.47208 -8.8063 0 0 -275.727 PRESSURE: 1497800 -11941.8 -377.556 -64.2288 -377.556 -12209.1 360.041 -48.6978 360.736 -13408.6 GPRESSURE: 1497800 131.229 -271.179 56.2632 -387.407 214.742 215.501 56.5416 362.622 -1320.4 PRESSAVG: 1497800 641.13 -72.1101 -32.9443 -72.1101 635.374 54.7225 -22.1976 58.9576 -1240.28 GPRESSAVG: 1497800 644.404 -69.1633 -29.5732 -71.1637 647.887 47.9615 -23.8853 67.313 -1251.24 ENERGY: 1497800 6354.5219 12210.0278 4952.0441 248.6537 -113405.7748 1186.3828 3.2032 0.0000 35256.6180 -53194.3233 308.8966 -88450.9412 -53006.7333 309.2951 -12519.8702 -324.8089 455661.9182 12.0743 13.6854 SMD 1497900 -17.0578 -7.00441 -9.19138 0 0 -142.301 PRESSURE: 1497900 -11027.3 -50.0846 -71.6071 -50.0846 -11790.1 -75.864 -61.7303 -84.1292 -13422.8 GPRESSURE: 1497900 489.144 -164.055 -60.9078 -117.557 440.192 -119.871 -68.8441 90.8118 -1263.71 PRESSAVG: 1497900 717.175 -91.2153 139.382 -91.2153 457.566 27.464 152.891 25.8601 -1074.95 GPRESSAVG: 1497900 713.204 -100.487 135.137 -89.7188 447.927 46.9624 152.701 11.652 -1069.81 ENERGY: 1497900 6425.6991 12216.7376 4962.2740 252.3136 -113319.2991 1148.5307 2.0973 0.0000 35270.7555 -53040.8912 309.0204 -88311.6467 -52857.0229 309.7279 -12080.0548 -111.4587 456649.0590 33.2632 30.4396 SMD 1498000 -17.2968 -6.81614 -10.0619 0 -0 159.759 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1498000 -10785.4 92.6671 113.756 92.6671 -11974.8 75.7463 113.347 53.9632 -13576.8 GPRESSURE: 1498000 782.405 101.348 169.467 195.851 401.718 20.4901 145.878 -74.9261 -1366.06 PRESSAVG: 1498000 592.213 -54.36 75.9853 -54.36 403.329 -4.8709 79.0736 -20.1299 -1025.38 GPRESSAVG: 1498000 595.02 -52.0687 76.2345 -54.3604 404.694 -10.636 76.649 -14.5493 -1023.16 TIMING: 1498000 CPU: 5472.67, 0.0228868/step Wall: 5472.67, 0.0228868/step, 36.6252 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1498000 6391.6509 12217.8598 5039.4989 268.0763 -113669.2279 1380.4216 3.0405 0.0000 35362.6956 -53005.9843 309.8259 -88368.6799 -52818.9371 309.2712 -12112.3575 -60.6454 456256.2911 -9.9467 -7.8161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1498000 WRITING COORDINATES TO DCD FILE AT STEP 1498000 WRITING COORDINATES TO RESTART FILE AT STEP 1498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1498000 FINISHED WRITING RESTART VELOCITIES SMD 1498100 -17.3899 -6.47189 -10.6164 0 -0 352.038 PRESSURE: 1498100 -11314.6 -254.04 -109.53 -254.04 -12085.3 -198.402 -115.347 -216.073 -12989.7 GPRESSURE: 1498100 621.84 -182.866 -150.707 -104.166 577.312 -109.67 -155.908 -36.8281 -1073.22 PRESSAVG: 1498100 698.096 -69.3657 -90.2946 -69.3657 351.732 1.29574 -91.6767 -19.2812 -1114.39 GPRESSAVG: 1498100 718.098 -65.2278 -90.2569 -72.6706 356.601 1.53429 -91.3853 -27.6113 -1114.99 ENERGY: 1498100 6437.4330 12217.7072 4972.4863 236.0265 -113509.3197 1309.2789 2.3030 0.0000 35372.3223 -52961.7627 309.9103 -88334.0849 -52776.6938 309.3416 -12129.8575 41.9757 455814.0819 -21.5191 -13.4318 SMD 1498200 -17.4096 -5.77893 -11.0447 0 -0 500.509 PRESSURE: 1498200 -11655.2 -221.276 102.759 -221.276 -12118.6 93.1532 104.308 77.5443 -13491.4 GPRESSURE: 1498200 762.969 -269.319 210.685 -226.919 483.025 50.133 71.9812 77.4609 -1255.92 PRESSAVG: 1498200 736.083 -84.3913 54.233 -84.3913 422.893 -43.2246 48.7578 -57.0902 -1115.42 GPRESSAVG: 1498200 725.053 -78.5888 58.8354 -88.5402 416.442 -44.2985 41.5474 -47.9607 -1104.67 ENERGY: 1498200 6410.8249 12306.7210 5015.6846 255.1729 -113334.9109 1273.8842 3.4398 0.0000 35114.2570 -52954.9264 307.6493 -88069.1834 -52771.6763 309.4028 -12421.7222 -3.3070 455656.0163 14.5183 12.2754 SMD 1498300 -17.5819 -5.82668 -10.867 0 -0 438.413 PRESSURE: 1498300 -11815 -45.5691 128.757 -45.5691 -12383 251.607 126.157 237.961 -13517.6 GPRESSURE: 1498300 721.184 -53.2552 134.29 -181.692 248.77 147.374 50.9016 202.648 -1234.72 PRESSAVG: 1498300 688.843 -104.721 23.9926 -104.721 412.698 11.0555 25.1413 -4.15238 -1061.48 GPRESSAVG: 1498300 681.556 -119.225 21.0204 -108.632 416.805 13.3132 25.8963 -13.2236 -1064.55 ENERGY: 1498300 6512.7568 12285.6827 4984.4539 257.2575 -113371.1278 1148.1153 2.2628 0.0000 35247.7653 -52932.8334 308.8190 -88180.5988 -52745.2866 309.1201 -12571.8367 -88.2555 455608.2238 13.3551 11.2694 SMD 1498400 -17.5274 -6.31743 -10.5377 0 -0 323.663 PRESSURE: 1498400 -11482.7 -106.703 -52.9121 -106.703 -11719.2 -286.251 -53.0945 -301.646 -12414.2 GPRESSURE: 1498400 1077.45 -54.7287 -107.613 102.693 542.828 -183.061 -35.461 -191.585 -188.015 PRESSAVG: 1498400 681.422 -27.4633 -65.8961 -27.4633 361.355 22.718 -65.9928 4.11403 -1057.27 GPRESSAVG: 1498400 687.988 -17.7888 -60.3695 -22.186 353.755 23.1478 -62.5753 15.1205 -1066.02 ENERGY: 1498400 6320.8952 12397.0879 4972.4432 251.7377 -113474.0713 1365.5786 3.2032 0.0000 35221.2964 -52941.8292 308.5871 -88163.1255 -52754.8162 309.4022 -11872.0410 477.4205 455049.3074 -4.8302 -8.0929 SMD 1498500 -17.3192 -6.78911 -9.67037 0 -0 22.0145 PRESSURE: 1498500 -11746 -470.253 -385.207 -470.253 -11759 -79.3469 -376.878 -98.6864 -13043.8 GPRESSURE: 1498500 626.392 -266.516 -146.297 -146.519 534.767 156.344 -158.591 36.2634 -793.123 PRESSAVG: 1498500 651.346 14.5415 -97.8732 14.5415 405.379 35.2904 -91.547 19.841 -1028.85 GPRESSAVG: 1498500 636.332 16.6082 -105.044 17.5849 404.983 27.2292 -85.1545 12.7196 -1019.11 ENERGY: 1498500 6317.7361 12226.4025 4962.6368 244.7146 -113335.9114 1284.6555 1.5209 0.0000 35385.6306 -52912.6145 310.0269 -88298.2451 -52716.6482 309.7246 -12182.9415 122.6790 455122.1355 9.2906 7.4007 SMD 1498600 -16.5804 -7.04637 -8.9816 0 0 -217.609 PRESSURE: 1498600 -11870.3 -1.74286 31.2745 -1.74286 -12337.7 -34.8093 43.8964 -55.7331 -13353 GPRESSURE: 1498600 312.373 -138.787 24.9365 -85.3063 -174.66 18.9295 -26.1671 -108.434 -1311.97 PRESSAVG: 1498600 611.683 -153.469 -43.5173 -153.469 436.236 -11.872 -33.4701 -31.8005 -1107.24 GPRESSAVG: 1498600 608.714 -159.162 -36.9901 -151.29 450.152 -2.05386 -33.4093 -35.8466 -1115.49 ENERGY: 1498600 6489.3515 12206.0497 4961.7900 253.3834 -113135.2475 1127.2326 1.5089 0.0000 35220.2809 -52875.6505 308.5782 -88095.9314 -52689.7672 309.9112 -12520.3468 -391.4203 456449.7660 -19.7736 -18.8744 SMD 1498700 -16.9383 -6.96769 -8.84699 0 0 -264.717 PRESSURE: 1498700 -11495.6 -173.012 -197.824 -173.012 -11726.4 -29.5435 -185.803 -43.465 -13124.6 GPRESSURE: 1498700 813.535 -258.029 -253.708 -112.146 684.252 -115.969 -227.591 -247.974 -1112.61 PRESSAVG: 1498700 677.937 15.9288 -15.2348 15.9288 488.933 -36.9834 -4.3265 -57.5153 -1081.78 GPRESSAVG: 1498700 679.979 16.3907 -15.9703 2.00524 484.75 -48.4724 -15.5804 -61.8147 -1084.41 ENERGY: 1498700 6447.3527 12322.7451 4975.4491 224.7086 -113349.9636 1251.7424 0.8274 0.0000 35181.5372 -52945.6011 308.2387 -88127.1383 -52757.7461 309.6813 -12115.5283 128.3935 455579.4518 28.3649 26.7720 SMD 1498800 -16.9314 -6.83615 -9.65445 0 -0 15.4412 PRESSURE: 1498800 -11603.3 -33.692 99.7184 -33.692 -12028.6 -10.856 107.193 -21.6253 -13130.7 GPRESSURE: 1498800 473.876 -56.0193 52.7426 -91.6734 326.317 -93.9901 -9.64974 138.465 -1465.78 PRESSAVG: 1498800 628.007 -161.469 12.1409 -161.469 430.176 50.739 25.4034 33.8832 -1116.39 GPRESSAVG: 1498800 641.38 -158.43 13.1996 -150.744 426.957 60.6552 32.5668 33.1372 -1126.72 ENERGY: 1498800 6435.4605 12247.6078 4940.0552 222.0721 -113399.6968 1248.5608 1.2980 0.0000 35381.6301 -52923.0124 309.9918 -88304.6425 -52731.9661 309.7393 -12254.1852 -221.8612 455830.9338 -19.4036 -19.4613 SMD 1498900 -17.1569 -6.53209 -10.6154 0 -0 348.937 PRESSURE: 1498900 -11317.2 -289.304 -87.6258 -289.304 -11315.2 -161.583 -75.8009 -179.113 -13114.8 GPRESSURE: 1498900 576.614 -226.253 -107.206 -248.697 566.174 -166.718 31.0397 -197.388 -1222.52 PRESSAVG: 1498900 632.701 -99.7328 -33.9553 -99.7328 534.257 -32.0885 -24.9668 -43.5527 -1119.04 GPRESSAVG: 1498900 629.491 -99.9793 -38.1327 -109.567 523.052 -41.209 -15.3266 -37.2969 -1104.82 ENERGY: 1498900 6478.8363 12213.3224 5032.6013 253.6981 -113406.6015 1401.8420 1.5681 0.0000 35140.8243 -52883.9088 307.8820 -88024.7331 -52703.1532 309.3744 -11915.7215 -26.5763 455669.5941 15.9722 15.9066 SMD 1499000 -17.5315 -6.38737 -10.2957 0 -0 237.517 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1499000 -11138.2 -66.4041 -94.072 -66.4041 -12391.4 85.3091 -78.2643 65.3316 -12898.6 GPRESSURE: 1499000 793.288 -156.267 -121.924 -165.77 140.071 -20.4088 -163.342 96.1418 -999.47 PRESSAVG: 1499000 705.328 -21.6822 58.9894 -21.6822 412.4 -160.467 74.5547 -181.869 -1089.29 GPRESSAVG: 1499000 702.935 -33.669 62.5588 -12.9949 427.933 -156.918 65.2348 -185.692 -1087.27 TIMING: 1499000 CPU: 5495.68, 0.0230013/step Wall: 5495.68, 0.0230013/step, 36.802 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1499000 6422.3398 12238.2664 4999.7898 247.8649 -113380.0686 1135.4233 2.5191 0.0000 35398.3075 -52935.5576 310.1380 -88333.8652 -52745.7732 309.4507 -12142.7374 -22.0368 455522.4243 9.4799 14.5324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1499000 WRITING COORDINATES TO DCD FILE AT STEP 1499000 WRITING COORDINATES TO RESTART FILE AT STEP 1499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1499000 FINISHED WRITING RESTART VELOCITIES SMD 1499100 -17.1383 -6.48794 -9.82052 0 -0 72.091 PRESSURE: 1499100 -11407.7 -252.904 -153.108 -252.904 -11419.2 -127.284 -138.048 -156.731 -12835.9 GPRESSURE: 1499100 714.182 -11.178 -10.7864 -64.5941 606.057 -109.378 62.4684 -299.647 -899.874 PRESSAVG: 1499100 664.352 -0.407709 47.0944 -0.407709 392.2 -60.6747 63.635 -85.8999 -1076.09 GPRESSAVG: 1499100 664.537 10.0956 38.562 -3.07109 392.575 -57.2904 57.9921 -82.8324 -1076.73 ENERGY: 1499100 6449.6232 12220.2966 4991.9431 248.6147 -113386.4318 1292.4643 2.9186 0.0000 35214.4335 -52966.1378 308.5270 -88180.5713 -52777.8683 308.9131 -11887.6071 140.1220 456753.6374 -6.5111 -6.5390 SMD 1499200 -16.4892 -6.79176 -9.73795 0 -0 43.0605 PRESSURE: 1499200 -11400.8 -128.698 -65.2739 -128.698 -11368.5 -19.829 -43.6944 -42.5323 -12939.4 GPRESSURE: 1499200 614.461 -25.3319 163.739 49.7259 649.138 -233.644 81.6591 -159.709 -998.621 PRESSAVG: 1499200 673.377 -9.72095 -54.4045 -9.72095 496.293 -6.00389 -36.0715 -32.3559 -1148.41 GPRESSAVG: 1499200 681.043 -2.92433 -38.1492 -13.2229 489.278 -8.8872 -38.8464 -31.2259 -1153.05 ENERGY: 1499200 6454.8872 12184.7586 4994.3641 252.3886 -113343.2448 1331.6796 3.0532 0.0000 35131.3619 -52990.7515 307.7991 -88122.1134 -52804.3393 308.0270 -11902.8887 88.3258 457015.4862 7.0872 5.7577 LDB: ============= START OF LOAD BALANCING ============== 5507.9 LDB: ============== END OF LOAD BALANCING =============== 5507.9 SMD 1499300 -16.8549 -6.58553 -9.98229 0 -0 127.595 PRESSURE: 1499300 -11824 -171.486 -86.2195 -171.486 -11956.5 -465.04 -65.2659 -487.322 -13881.6 GPRESSURE: 1499300 308.483 -70.4664 -84.942 -104.749 285.056 -282.846 29.9917 -2.17953 -1728.25 PRESSAVG: 1499300 571.38 14.0518 61.1701 14.0518 521.021 -25.2065 80.3216 -45.8199 -1170.45 GPRESSAVG: 1499300 566.509 7.25723 42.6925 12.1906 532.242 -15.5962 95.3883 -44.2386 -1173.65 ENERGY: 1499300 6300.2258 12157.1619 5032.3188 248.9889 -113310.9672 1271.5639 3.3911 0.0000 35295.9676 -53001.3493 309.2413 -88297.3169 -52812.4582 308.6802 -12554.0223 -378.2377 457176.2312 -26.0160 -24.9667 LDB: ============= START OF LOAD BALANCING ============== 5510.18 LDB: TIME 5510.18 LOAD: AVG 1.49485 MAX 1.54723 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21497 LDB: TIME 5510.18 LOAD: AVG 1.49485 MAX 1.54723 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21497 LDB: ============== END OF LOAD BALANCING =============== 5510.18 SMD 1499400 -17.1493 -6.74141 -10.3828 0 -0 266.377 PRESSURE: 1499400 -11210.9 -61.1814 -93.9165 -61.1814 -11586 -188.085 -75.6111 -204.03 -13221.1 GPRESSURE: 1499400 1094.2 -25.9192 -7.8197 7.40757 840.423 -114.78 -53.3014 -53.6524 -1017.97 PRESSAVG: 1499400 586.169 -20.2046 -6.04342 -20.2046 700.791 -133.173 13.26 -152.679 -1170.2 GPRESSAVG: 1499400 585.278 -29.1245 -3.51879 -19.04 693.513 -135.623 15.2751 -140.906 -1161.24 ENERGY: 1499400 6435.1091 12249.3329 5027.3767 250.9859 -113531.3277 1385.1350 2.8903 0.0000 35220.1006 -52960.3971 308.5766 -88180.4977 -52775.6764 308.7249 -12005.9907 305.5498 456564.4462 38.9210 39.1820 SMD 1499500 -17.0499 -6.84973 -10.2004 0 -0 202.674 PRESSURE: 1499500 -11887.3 139.845 -69.4193 139.845 -11517.5 -34.2181 -54.2979 -31.1859 -13393.6 GPRESSURE: 1499500 481.644 113.869 -271.045 125.021 711.217 101.002 -104.519 205.343 -1400.91 PRESSAVG: 1499500 669.662 16.3354 118.274 16.3354 604.446 -67.3845 134.288 -74.1735 -1262.61 GPRESSAVG: 1499500 673.112 15.0374 122.427 18.3023 602.817 -70.8676 126.964 -79.816 -1274.42 ENERGY: 1499500 6431.8977 12220.8947 5011.5994 260.5653 -113288.7395 1182.2447 2.8770 0.0000 35259.1814 -52919.4794 308.9190 -88178.6608 -52734.9452 308.8787 -12266.1712 -69.3480 456925.3037 3.8323 0.5028 SMD 1499600 -16.7524 -6.84829 -9.46187 0 0 -54.2387 PRESSURE: 1499600 -10898.2 -120.845 28.9112 -120.845 -10982.4 -163.914 50.6189 -159.634 -12907 GPRESSURE: 1499600 1092.69 -104.342 70.7586 -42.1581 1078.83 48.486 39.472 217.052 -832.869 PRESSAVG: 1499600 580.33 -69.2449 141.43 -69.2449 528.68 -87.0346 160.794 -84.3445 -1231.86 GPRESSAVG: 1499600 576.513 -53.6475 143.05 -74.876 528.724 -86.9891 153.989 -79.5994 -1224.13 ENERGY: 1499600 6325.0609 12260.2677 5028.0901 269.9142 -113483.6016 1425.2707 3.3147 0.0000 35193.9168 -52977.7665 308.3472 -88171.6833 -52793.6916 309.8200 -11595.8786 446.2162 456280.6381 -40.9493 -39.6325 SMD 1499700 -16.767 -6.59562 -9.28317 0 0 -116.665 PRESSURE: 1499700 -11499.7 -69.0853 295.025 -69.0853 -11775.1 -140.055 321.326 -139.197 -13617.1 GPRESSURE: 1499700 544.83 -19.7755 274.702 237.068 513.378 45.753 353.346 -23.2588 -1508.82 PRESSAVG: 1499700 703.368 5.76501 74.525 5.76501 654.192 -9.37027 98.5466 -5.43334 -1301.94 GPRESSAVG: 1499700 695.976 -2.64737 69.0613 12.1052 656.556 -17.0775 112.672 -19.4562 -1300.6 ENERGY: 1499700 6389.6569 12301.1115 4990.5632 241.4823 -113328.7309 1239.7595 3.8738 0.0000 35240.7369 -52921.5469 308.7574 -88162.2838 -52736.5141 309.3290 -12297.3226 -150.2027 457106.9663 18.5400 17.3095 SMD 1499800 -16.4198 -6.8333 -9.88595 0 -0 92.3905 PRESSURE: 1499800 -11770.4 -181.204 -419.842 -181.204 -11823.6 52.1535 -406.064 52.811 -13162.4 GPRESSURE: 1499800 317.313 154.424 -244.547 -14.076 406.899 108.55 -172.106 167.384 -1170.65 PRESSAVG: 1499800 618.8 -58.643 85.763 -58.643 553.676 16.2619 105.278 17.0776 -1231.76 GPRESSAVG: 1499800 618.763 -57.1315 91.5851 -68.5229 555.391 17.8277 95.1469 9.82504 -1232.06 ENERGY: 1499800 6435.2149 12335.9818 4993.9893 242.0776 -113129.3036 1125.5551 3.9328 0.0000 35052.8940 -52939.6581 307.1117 -87992.5521 -52759.2517 308.6054 -12252.1187 -148.8139 456702.2704 -19.7616 -19.3007 SMD 1499900 -16.841 -7.02076 -10.0597 0 -0 152.386 PRESSURE: 1499900 -11691.9 -160.993 341.529 -160.993 -11925.3 -51.4034 348.921 -65.4312 -13558.8 GPRESSURE: 1499900 579.381 81.1886 367.516 -64.1465 499.231 -62.5108 204.517 -115.385 -1523.48 PRESSAVG: 1499900 642.129 -72.0994 78.5892 -72.0994 622.518 30.1591 89.2084 25.0992 -1294.46 GPRESSAVG: 1499900 644.637 -80.199 69.416 -59.9045 620.323 32.4189 98.7106 34.3935 -1291.95 ENERGY: 1499900 6407.6932 12145.7100 5064.5018 239.0820 -113105.9336 1134.2859 3.0527 0.0000 35219.8819 -52891.7262 308.5747 -88111.6081 -52705.0794 309.9741 -12391.9875 -148.2908 456321.0538 -9.9366 -8.9978 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1500000 -17.2276 -6.50111 -9.87189 0 -0 86.8121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1500000 -11466.5 -115.57 255.087 -115.57 -12070.3 39.0666 257.636 29.2397 -13161.5 GPRESSURE: 1500000 732.764 -13.9338 226.338 -30.3739 395.164 -2.85363 168.12 -9.71198 -1236.03 PRESSAVG: 1500000 545.1 7.84951 112.536 7.84951 651.972 71.376 116.701 58.86 -1167.37 GPRESSAVG: 1500000 549.199 8.58327 116.546 4.1773 647.931 73.992 110.386 58.2359 -1166.83 TIMING: 1500000 CPU: 5518.58, 0.0229061/step Wall: 5518.58, 0.0229061/step, 36.6434 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500000 6419.5188 12358.5682 5054.5255 251.6529 -113308.9890 1201.2235 3.3297 0.0000 35046.6572 -52973.5132 307.0570 -88020.1704 -52794.4340 309.0915 -12232.7739 -36.0326 456287.6010 9.9018 10.0992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500000 WRITING COORDINATES TO DCD FILE AT STEP 1500000 WRITING COORDINATES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART VELOCITIES SMD 1500100 -17.2669 -6.71549 -9.9223 0 -0 103.976 PRESSURE: 1500100 -12269.6 317.596 209.107 317.596 -12228 -11.8696 211.606 -26.9024 -13449 GPRESSURE: 1500100 372.608 273.388 146.971 198.99 328.492 -211.108 71.2773 -5.36432 -1417.32 PRESSAVG: 1500100 541.564 58.1632 135.315 58.1632 543.316 54.6696 134.126 45.9112 -1112.03 GPRESSAVG: 1500100 541.911 61.9378 143.868 52.4373 549.636 54.7585 125.341 41.7883 -1115.87 ENERGY: 1500100 6457.0386 12171.7404 5017.2224 249.7280 -113201.2284 1157.7626 2.7900 0.0000 35152.6110 -52992.3354 307.9853 -88144.9464 -52804.3696 308.9572 -12648.8714 -238.7396 456885.9979 -9.0512 -8.1076 SMD 1500200 -17.1314 -6.60683 -9.74624 0 -0 42.467 PRESSURE: 1500200 -11784 -243.806 235.394 -243.806 -11622.1 54.2597 236.057 48.8785 -13533 GPRESSURE: 1500200 786.493 -222.83 350.322 -128.572 877.07 -57.7818 106.844 121.333 -1323.41 PRESSAVG: 1500200 574.116 6.65368 107.407 6.65368 660.756 -66.6727 107.508 -76.5198 -1200.3 GPRESSAVG: 1500200 569.613 3.46833 99.5742 14.392 647.217 -77.2137 121.193 -54.6659 -1194.93 ENERGY: 1500200 6292.0798 12367.5462 5048.1151 241.4872 -113285.1800 1169.4777 3.2075 0.0000 35244.9539 -52918.3125 308.7944 -88163.2664 -52731.0708 309.2515 -12313.0549 113.3827 455802.1622 11.5235 7.2991 SMD 1500300 -17.2034 -6.83417 -9.66188 0 -0 12.8123 PRESSURE: 1500300 -11722.7 -45.7072 737.697 -45.7072 -11836.1 345.099 753.594 345.553 -13167.2 GPRESSURE: 1500300 418.858 -91.02 514.756 -13.9794 477.228 104.362 535.565 225.105 -1316.65 PRESSAVG: 1500300 434.123 -4.1768 253.094 -4.1768 696.936 162.336 260.869 160.255 -1087.98 GPRESSAVG: 1500300 433.352 9.68792 263.337 -4.46389 703.595 165.451 247.762 155.695 -1097.01 ENERGY: 1500300 6454.5196 12170.3831 5033.6193 234.8892 -113339.5788 1409.1672 2.9101 0.0000 35176.6182 -52857.4720 308.1957 -88034.0902 -52674.8087 310.3409 -12241.9903 -140.1887 456050.7993 14.3581 13.3119 SMD 1500400 -17.3522 -6.87006 -9.63511 0 -0 3.16437 PRESSURE: 1500400 -10682.5 331.693 357.187 331.693 -10820.4 299.297 373.529 302.158 -12724.2 GPRESSURE: 1500400 1110.22 295.548 226.903 239.713 1000.27 48.278 290.16 27.1667 -660.629 PRESSAVG: 1500400 504.432 106.164 154.627 106.164 638.959 43.2739 171.967 46.1661 -1129.2 GPRESSAVG: 1500400 502.105 94.0237 144.989 97.6513 638.597 47.4312 179.311 31.9544 -1126.37 ENERGY: 1500400 6315.1430 12295.5632 5030.9671 259.4590 -113230.2936 1206.9514 2.9387 0.0000 35205.5062 -52913.7650 308.4487 -88119.2712 -52726.4187 308.9906 -11409.0318 483.2887 454546.1331 4.7299 4.7782 SMD 1500500 -16.972 -6.61836 -9.88037 0 -0 88.0195 PRESSURE: 1500500 -11963.6 422.19 432.476 422.19 -11582.9 -151.915 449.246 -153.624 -13436.8 GPRESSURE: 1500500 33.9096 60.95 236.496 219.662 222.735 -33.3862 260.133 33.4037 -1396.59 PRESSAVG: 1500500 579.319 50.8178 212.212 50.8178 500.384 -78.6939 224.63 -77.2864 -1101.86 GPRESSAVG: 1500500 585.741 51.7361 211.303 55.5609 507.024 -81.0779 225.059 -78.7528 -1100.1 ENERGY: 1500500 6391.0680 12236.0931 5026.1089 243.1826 -113132.6182 919.1085 2.0080 0.0000 35330.6441 -52984.4050 309.5451 -88315.0491 -52794.3776 309.5002 -12327.7787 -379.9827 455356.2725 -7.3851 -2.4443 SMD 1500600 -17.366 -6.40681 -10.2209 0 -0 205.98 PRESSURE: 1500600 -11456.2 76.7821 161.643 76.7821 -11852.9 -305.504 178.896 -314.671 -13111.9 GPRESSURE: 1500600 510.789 -4.94866 217.757 -64.421 183.707 -17.7857 1.7665 -109.314 -1181.83 PRESSAVG: 1500600 534.399 152.798 97.2209 152.798 604.194 -80.0225 114.75 -88.7496 -1185.29 GPRESSAVG: 1500600 539.347 159.972 108.301 156.379 595.075 -85.0711 110.228 -77.9539 -1183.4 ENERGY: 1500600 6392.6019 12215.9834 5015.6365 234.9650 -113354.3189 1142.4286 2.2930 0.0000 35400.5617 -52949.8489 310.1577 -88350.4106 -52762.6041 309.0844 -12140.3231 -162.4446 455782.6614 -15.5644 -16.3245 SMD 1500700 -17.9805 -6.57339 -10.0212 0 -0 136.245 PRESSURE: 1500700 -11162.7 425.37 107.373 425.37 -11827 -217.684 115.722 -219.071 -13106.4 GPRESSURE: 1500700 708.91 303.811 43.4991 313.593 629.272 -85.7439 181.639 -45.7572 -1233.7 PRESSAVG: 1500700 618.53 131.408 188.943 131.408 539.617 -42.6929 202.613 -45.5437 -1106.03 GPRESSAVG: 1500700 616.312 124.472 187.696 129.712 547.088 -30.1262 204.451 -57.6909 -1116.48 ENERGY: 1500700 6348.5777 12322.6347 4994.0780 247.6103 -113177.8637 1043.3955 1.2865 0.0000 35224.2443 -52996.0368 308.6129 -88220.2811 -52811.1954 309.4655 -12032.0354 34.8267 455857.5720 17.3705 15.6403 SMD 1500800 -17.28 -6.52029 -9.78359 0 -0 53.3563 PRESSURE: 1500800 -11394 -35.4169 110.888 -35.4169 -11392.4 -114.371 121.633 -115.242 -13202.3 GPRESSURE: 1500800 700.475 -13.7002 103.246 70.4403 741.1 32.9973 68.7317 -157.803 -1050.81 PRESSAVG: 1500800 538.845 78.7488 152.172 78.7488 549.683 -49.4798 162.1 -50.9766 -1127.18 GPRESSAVG: 1500800 537.229 85.2126 143.156 80.1317 550.34 -48.2622 161.168 -46.8751 -1117.75 ENERGY: 1500800 6417.3433 12287.9115 4967.4836 265.7128 -113356.2836 1291.5197 0.9969 0.0000 35215.3679 -52909.9479 308.5352 -88125.3158 -52733.0227 309.9556 -11996.2355 130.2557 455711.6960 -12.8822 -10.0595 SMD 1500900 -16.4009 -6.73149 -9.37644 0 0 -88.4313 PRESSURE: 1500900 -11469.1 -331.521 57.6185 -331.521 -11827.8 -240.735 77.0106 -252.226 -13007.2 GPRESSURE: 1500900 637.665 -349.598 33.5257 -213.806 605.004 -270.76 -64.4138 -315.879 -910.295 PRESSAVG: 1500900 502.219 -4.26317 51.6558 -4.26317 553.625 -120.839 65.7809 -131.087 -1095.69 GPRESSAVG: 1500900 499.522 -9.39745 55.137 -1.5787 553.6 -126.611 76.6069 -137.976 -1104.32 ENERGY: 1500900 6321.3277 12254.4694 4980.7941 245.6528 -113248.0175 1203.1071 1.9373 0.0000 35274.5432 -52966.1859 309.0536 -88240.7291 -52776.0004 309.2669 -12101.3968 110.7915 455082.7066 -13.2812 -17.0648 SMD 1501000 -17.2823 -6.50381 -9.0325 0 0 -208.263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1501000 -11798 168.02 -226.964 168.02 -11996.8 -25.5446 -205.73 -36.3106 -13189.4 GPRESSURE: 1501000 277.514 -8.11704 -48.7235 181.98 361.558 81.3993 -142.68 9.99983 -1041.39 PRESSAVG: 1501000 514.869 12.1622 165.821 12.1622 530.778 -32.6255 186.866 -43.3803 -1099.36 GPRESSAVG: 1501000 514.758 16.1678 168.207 5.34978 529.949 -31.3963 170.458 -39.9981 -1091.55 TIMING: 1501000 CPU: 5541.49, 0.0229123/step Wall: 5541.49, 0.0229123/step, 36.6469 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1501000 6358.0133 12318.2742 5021.1807 257.9156 -113601.5633 1320.2134 1.8446 0.0000 35217.7071 -53106.4144 308.5556 -88324.1215 -52917.0135 309.7555 -12328.0787 -134.1064 454805.7836 -17.9049 -15.6140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1501000 WRITING COORDINATES TO DCD FILE AT STEP 1501000 WRITING COORDINATES TO RESTART FILE AT STEP 1501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1501000 FINISHED WRITING RESTART VELOCITIES SMD 1501100 -17.1509 -6.28659 -9.74536 0 -0 39.0347 PRESSURE: 1501100 -11066.7 -97.942 25.5596 -97.942 -11832.6 -200.225 38.54 -223.877 -12229 GPRESSURE: 1501100 1143.42 -198.817 258.276 0.785077 577.122 -87.892 -58.9247 -5.98922 -419.387 PRESSAVG: 1501100 583.561 5.70636 -39.0306 5.70636 486.317 -105.768 -20.5187 -121.247 -1092.68 GPRESSAVG: 1501100 594.343 -6.90796 -37.3228 15.4224 483.943 -108.862 -22.3449 -112.58 -1096.08 ENERGY: 1501100 6390.9629 12115.7850 5051.5602 263.9221 -113383.0909 1164.5405 2.2044 0.0000 35278.6975 -53115.4185 309.0900 -88394.1159 -52926.9811 309.8000 -11709.4368 433.7179 454774.3044 -7.5994 -5.9316 SMD 1501200 -16.8774 -6.26082 -10.5361 0 -0 313.392 PRESSURE: 1501200 -11107.2 293.118 275.806 293.118 -11136.9 -137.938 286.01 -165.728 -12582.8 GPRESSURE: 1501200 867.119 253.788 383.014 163.424 1011.26 -13.6611 333.871 -190.77 -750.087 PRESSAVG: 1501200 573.926 1.44816 133.996 1.44816 508.069 -101.428 146.259 -128.073 -1037.28 GPRESSAVG: 1501200 571.175 5.32371 139.822 -10.2788 505.823 -91.0164 156.085 -143.287 -1035.54 ENERGY: 1501200 6321.0679 12163.4165 5038.8819 227.9763 -113536.6847 1359.3610 2.5855 0.0000 35226.3440 -53197.0514 308.6313 -88423.3955 -53007.6348 308.8190 -11608.9316 376.0963 455002.3732 14.9037 13.8209 SMD 1501300 -16.6864 -6.37989 -10.4097 0 -0 269.11 PRESSURE: 1501300 -11480.9 -34.2586 292.017 -34.2586 -11585.5 -29.7839 308.017 -50.6309 -12820.4 GPRESSURE: 1501300 820.047 -80.3752 183.831 -79.6598 704.471 29.0088 220.525 -133.325 -649.651 PRESSAVG: 1501300 626.46 62.4465 163.175 62.4465 549.634 -28.9797 175.46 -55.4315 -1228.13 GPRESSAVG: 1501300 621.199 74.5556 150.514 55.0303 552.369 -32.3443 178.056 -56.2561 -1228.19 ENERGY: 1501300 6394.7743 12265.5765 4975.4818 252.8352 -113779.3780 1296.0326 2.6344 0.0000 35354.7818 -53237.2614 309.7566 -88592.0432 -53051.4563 308.8449 -11962.2295 291.6224 454527.2734 -17.3438 -18.2082 SMD 1501400 -17.1792 -6.66461 -9.45608 0 0 -62.5038 PRESSURE: 1501400 -11516.2 -128.977 111.753 -128.977 -11751.9 -247.709 128.842 -271.323 -13171.1 GPRESSURE: 1501400 646.128 -110.45 168.544 -217.82 471.155 -135.955 -65.5151 -258.512 -1152.72 PRESSAVG: 1501400 702.869 -103.491 45.6873 -103.491 541.793 -58.1714 62.9339 -80.9039 -1220.08 GPRESSAVG: 1501400 706.668 -103.897 46.6355 -96.133 540.272 -59.0374 58.672 -70.6587 -1220.4 ENERGY: 1501400 6422.4743 12331.4423 4977.4407 229.5060 -113590.2261 1186.8477 2.7433 0.0000 35235.0003 -53204.7714 308.7072 -88439.7717 -53017.2798 309.4104 -12146.4000 -11.8122 455322.0360 8.1939 8.8452 SMD 1501500 -16.9957 -6.74701 -9.18648 0 0 -156.509 PRESSURE: 1501500 -12241.5 433.886 -55.0605 433.886 -11356.9 28.3554 -33.8583 5.04671 -13882.7 GPRESSURE: 1501500 259.64 229.767 97.3338 304.229 880.393 70.2581 -288.615 -103.018 -1661.23 PRESSAVG: 1501500 616.271 -2.80841 109.905 -2.80841 641.188 -40.7513 130.44 -62.6957 -1294.82 GPRESSAVG: 1501500 615.664 -13.7225 107.272 3.10122 648.133 -42.2874 128.043 -61.1802 -1294.43 ENERGY: 1501500 6359.2388 12227.4116 4997.2726 255.1426 -113469.8624 1274.1392 2.9016 0.0000 35228.4839 -53125.2721 308.6501 -88353.7560 -52938.5295 309.2163 -12493.6714 -173.7307 455212.2951 -12.4522 -10.2100 SMD 1501600 -16.2262 -6.83532 -9.41104 0 0 -78.8442 PRESSURE: 1501600 -11897.6 141.02 39.2147 141.02 -11460.1 -222.374 56.2338 -229.282 -13833.4 GPRESSURE: 1501600 748.616 90.7298 -25.3498 -156.997 773.511 -80.927 21.3256 -98.8169 -1369.76 PRESSAVG: 1501600 577.003 12.5668 20.0918 12.5668 707.979 -50.5437 38.4551 -63.8854 -1276.95 GPRESSAVG: 1501600 577.477 28.5201 25.847 11.6976 710.787 -51.4151 42.2987 -61.7052 -1270 ENERGY: 1501600 6439.7511 12372.5793 4965.6457 238.7083 -113375.6426 1134.2805 2.0915 0.0000 35214.4751 -53008.1109 308.5273 -88222.5860 -52822.5842 309.2446 -12397.0563 50.7880 455256.9227 2.6764 6.0864 SMD 1501700 -16.5516 -7.06836 -9.3757 0 0 -91.4682 PRESSURE: 1501700 -11423.4 -152.629 396.967 -152.629 -11477.9 -42.2795 413.669 -61.9501 -13353 GPRESSURE: 1501700 870.919 -126.104 410.788 -255.155 878.546 25.9183 227.88 59.2886 -1112.62 PRESSAVG: 1501700 664.352 -34.1658 69.2398 -34.1658 625.365 -87.2874 85.4681 -100.735 -1214.81 GPRESSAVG: 1501700 656.738 -42.5859 55.7658 -20.4236 614.644 -90.8552 86.1161 -110.073 -1218.27 ENERGY: 1501700 6454.1676 12196.2375 4955.7654 239.5830 -113260.1981 1201.3025 3.5856 0.0000 35178.5638 -53030.9927 308.2127 -88209.5565 -52853.6342 309.5740 -12084.7590 212.2814 454979.9747 24.9695 17.7028 SMD 1501800 -16.9997 -6.60609 -9.27157 0 0 -127.991 PRESSURE: 1501800 -11677 -326.235 321.549 -326.235 -11622.4 -70.5882 323.364 -82.3203 -13322.3 GPRESSURE: 1501800 482.299 -221.027 328.132 -395.933 530.161 157.696 99.6147 58.0737 -1522.54 PRESSAVG: 1501800 792.17 -9.50085 158.244 -9.50085 606.52 -48.6774 168.256 -62.3209 -1317.97 GPRESSAVG: 1501800 791.505 -4.472 176.526 -27.6863 606.744 -47.2237 162.076 -57.181 -1325.45 ENERGY: 1501800 6421.4125 12467.0108 5020.3027 247.8875 -113469.0366 1197.2865 2.9197 0.0000 35182.9617 -52929.2552 308.2512 -88112.2169 -52744.1814 309.1629 -12207.2480 -170.0275 455784.4699 26.9065 24.2662 SMD 1501900 -17.0719 -6.72943 -9.64355 0 -0 0.886341 PRESSURE: 1501900 -10883.5 -57.8744 268.002 -57.8744 -11375.7 -86.4254 277.092 -95.1911 -12930.9 GPRESSURE: 1501900 1060.46 179.753 267.107 65.5812 837.979 200.89 168.052 99.2505 -1074.93 PRESSAVG: 1501900 593.346 -26.6824 142.465 -26.6824 662.265 -10.2418 149.032 -20.8156 -1326.94 GPRESSAVG: 1501900 601.531 -27.4454 139.158 -10.6351 667.86 -5.17041 155.856 -20.6272 -1322.18 ENERGY: 1501900 6451.6142 12209.7593 5042.3231 232.0069 -113572.8308 1426.0211 1.9810 0.0000 35238.8500 -52970.2751 308.7409 -88209.1252 -52782.7552 309.2194 -11730.0424 274.5002 455477.4769 -23.7758 -17.5972 SMD 1502000 -17.2426 -6.58073 -10.0792 0 -0 151.88 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1502000 -11292.2 -145.209 -182.652 -145.209 -11931.3 188.019 -179.655 181.892 -13563.3 GPRESSURE: 1502000 536.459 41.1131 -79.7216 -12.2206 227.996 192.493 -105.903 303.09 -1658.04 PRESSAVG: 1502000 724.301 -15.0359 75.4072 -15.0359 549.935 -16.6607 83.4967 -24.4449 -1326.7 GPRESSAVG: 1502000 721.13 -15.2702 69.6493 -31.4994 552.384 -22.3452 79.2225 -26.5084 -1325.1 TIMING: 1502000 CPU: 5564.39, 0.0228932/step Wall: 5564.39, 0.0228932/step, 36.6101 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1502000 6444.2294 12316.1069 5017.4954 254.8404 -113328.0989 1275.7800 1.8269 0.0000 35184.7049 -52833.1150 308.2665 -88017.8198 -52648.1597 309.1623 -12262.2768 -297.8609 456699.9044 -17.4888 -17.1959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1502000 WRITING COORDINATES TO DCD FILE AT STEP 1502000 WRITING COORDINATES TO RESTART FILE AT STEP 1502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1502000 FINISHED WRITING RESTART VELOCITIES SMD 1502100 -17.2407 -6.85725 -10.2707 0 -0 218.05 PRESSURE: 1502100 -11072.6 -348.864 -50.0644 -348.864 -11547.6 -123.695 -44.6049 -126.32 -13879.8 GPRESSURE: 1502100 956.314 -109.733 -144.561 -100.453 816.235 -259.989 128.72 -156.96 -1488.78 PRESSAVG: 1502100 694.901 -18.4447 -51.9132 -18.4447 590.022 -18.9994 -48.2424 -22.6634 -1269.47 GPRESSAVG: 1502100 691.307 -20.8615 -47.0102 -20.828 586.034 -27.9508 -53.9785 -13.2981 -1273.36 ENERGY: 1502100 6457.2513 12204.1981 5041.4175 239.7255 -113204.1452 1167.6842 2.4827 0.0000 35318.8990 -52772.4869 309.4422 -88091.3859 -52588.8981 309.3194 -12166.6537 94.5905 455649.2317 5.1495 1.3287 SMD 1502200 -16.8357 -6.88267 -9.84806 0 -0 70.8877 PRESSURE: 1502200 -11342.8 278.316 19.253 278.316 -11439.3 -272.958 33.866 -279.863 -13681.6 GPRESSURE: 1502200 739.756 211.348 83.7625 184.36 821.293 64.1681 305.523 -3.92868 -1289.14 PRESSAVG: 1502200 733.868 77.1615 90.2922 77.1615 633.024 -84.9434 101.996 -90.8372 -1315.72 GPRESSAVG: 1502200 735.941 60.5938 90.1661 78.8551 630.064 -75.2062 88.716 -92.4497 -1310.39 ENERGY: 1502200 6415.0933 12305.6894 4958.8465 254.7440 -113225.2244 1017.0343 1.9272 0.0000 35498.3745 -52773.5151 311.0147 -88271.8896 -52585.9488 310.8029 -12154.5446 90.6357 456039.4163 17.0575 18.5369 SMD 1502300 -16.9079 -7.02513 -9.43454 0 0 -73.1111 PRESSURE: 1502300 -11272.4 510.363 -88.7556 510.363 -12008 -35.8128 -76.5788 -52.6543 -13556.4 GPRESSURE: 1502300 847.301 234.232 -17.6922 365.831 421.026 -57.4052 96.7906 -104.867 -1216.96 PRESSAVG: 1502300 800.235 -35.0271 57.35 -35.0271 495.907 -75.2466 70.1331 -84.7227 -1292.16 GPRESSAVG: 1502300 805.031 -19.3831 44.8896 -32.9385 491.453 -73.7789 95.3929 -86.0267 -1296.07 ENERGY: 1502300 6509.1077 12419.1796 5004.5562 251.8777 -113365.6904 1181.1550 2.0326 0.0000 35269.6165 -52728.1650 309.0104 -87997.7814 -52542.9393 310.1682 -12278.9281 17.1214 456903.4381 1.3268 0.1379 SMD 1502400 -17.0049 -7.10138 -9.78447 0 -0 48.103 PRESSURE: 1502400 -12217.6 92.7107 474.456 92.7107 -11848.6 -62.4863 479.751 -75.1455 -14149 GPRESSURE: 1502400 250.069 -141.226 224.229 -53.4396 520.573 -54.6153 451.157 -209.709 -1945.84 PRESSAVG: 1502400 804.251 75.3452 32.2456 75.3452 445.478 -20.9169 42.1265 -36.8995 -1205.85 GPRESSAVG: 1502400 806.237 67.949 44.0838 85.0996 448.801 -17.9215 36.8447 -35.4874 -1210.86 ENERGY: 1502400 6484.4968 12278.0758 5057.5648 254.2710 -113195.9261 1073.7203 1.9597 0.0000 35323.0010 -52722.8369 309.4782 -88045.8379 -52530.1545 310.5476 -12738.3858 -391.7328 456471.5351 14.6253 14.7250 SMD 1502500 -17.3794 -6.94577 -10.0462 0 -0 138.667 PRESSURE: 1502500 -11139.5 169.065 64.7332 169.065 -12159.5 -121.202 72.7499 -122.629 -13119.4 GPRESSURE: 1502500 1022.26 -11.1416 -46.4811 35.102 276.111 -189.549 112.583 4.16167 -1129.58 PRESSAVG: 1502500 827.971 -20.1331 -2.59305 -20.1331 489.343 -133.363 3.97882 -135.901 -1209.5 GPRESSAVG: 1502500 823.396 -10.1276 -3.44494 -32.3487 487.532 -130.639 6.32693 -144.243 -1208.2 ENERGY: 1502500 6372.9833 12262.8348 5052.7911 248.2690 -113665.2873 1437.3155 3.5594 0.0000 35486.5198 -52801.0143 310.9108 -88287.5342 -52613.2816 311.0835 -12139.4795 56.2648 455500.4289 35.9370 34.2425 SMD 1502600 -17.6935 -6.64441 -9.90918 0 -0 90.7342 PRESSURE: 1502600 -11498.5 81.099 -167.545 81.099 -11619.4 378.512 -151.268 372.394 -14007.7 GPRESSURE: 1502600 574.528 -205.964 -38.8383 -27.4781 444.258 128.674 5.61505 255.364 -1898.22 PRESSAVG: 1502600 824.502 -39.2866 14.6228 -39.2866 428.664 -24.4666 26.0542 -30.0976 -1197.82 GPRESSAVG: 1502600 828.431 -40.0758 12.0711 -41.0629 422.256 -22.7572 29.6939 -16.7481 -1197.04 ENERGY: 1502600 6341.9140 12335.9250 5035.4631 274.6492 -113650.3058 1287.3176 4.2135 0.0000 35502.6354 -52868.1879 311.0520 -88370.8233 -52670.9160 311.0999 -12375.1785 -293.1438 456041.0377 18.4502 17.8810 SMD 1502700 -17.5233 -6.54936 -9.62658 0 0 -7.78921 PRESSURE: 1502700 -11468.3 -22.7329 -238.188 -22.7329 -11601 -49.8954 -219.876 -57.2464 -13407.4 GPRESSURE: 1502700 728.423 -32.2625 49.1445 70.0884 668.591 -227.324 -166.158 -143.992 -1189.7 PRESSAVG: 1502700 696.194 -51.8617 -68.9297 -51.8617 518.64 -10.0927 -49.9557 -17.8552 -1211.07 GPRESSAVG: 1502700 700.347 -54.1894 -60.6231 -34.631 527.906 -17.3313 -49.485 -21.8582 -1215.58 ENERGY: 1502700 6360.7594 12391.6845 5039.3992 243.8810 -113535.4132 1289.1047 1.6881 0.0000 35293.6811 -52915.2152 309.2213 -88208.8963 -52723.3848 310.4841 -12158.9275 69.1063 454592.6487 1.2542 4.2250 SMD 1502800 -16.8852 -6.60796 -9.92935 0 -0 97.0442 PRESSURE: 1502800 -11618.8 18.0592 -40.4071 18.0592 -11653.3 -261.416 -37.0417 -251.964 -13400.8 GPRESSURE: 1502800 533.564 1.38731 59.0215 142.188 507.092 -211.135 1.93351 -249.129 -1051.83 PRESSAVG: 1502800 664.176 -32.3541 -12.2244 -32.3541 499.591 26.1821 -3.50196 27.9085 -1200.91 GPRESSAVG: 1502800 653.573 -32.143 -21.6928 -39.5333 494.575 32.2053 -10.3647 28.7153 -1190.01 ENERGY: 1502800 6497.5439 12345.2544 5013.7037 258.3148 -113545.3073 1092.4241 1.2997 0.0000 35434.4727 -52902.2940 310.4548 -88336.7667 -52721.1268 310.3528 -12224.3092 -3.7245 454631.0851 -12.3798 -13.9539 SMD 1502900 -16.7615 -6.87823 -9.86568 0 -0 74.5793 PRESSURE: 1502900 -11298.2 -204.823 390.149 -204.823 -11612.9 -30.364 393.527 -20.897 -12749.6 GPRESSURE: 1502900 1173.65 -208.17 176.304 -152.968 782.004 -46.9266 328.114 136.178 -721.61 PRESSAVG: 1502900 800.659 -21.6186 73.6834 -21.6186 489.938 26.5882 78.3533 35.0019 -1246.9 GPRESSAVG: 1502900 804.909 -28.3656 78.0941 -31.9264 493.309 18.6878 75.8021 33.3793 -1250.81 ENERGY: 1502900 6459.2950 12303.9886 5048.6352 267.0104 -113777.1906 1290.6854 1.5148 0.0000 35437.9501 -52968.1111 310.4853 -88406.0612 -52784.3697 310.2015 -11886.8856 411.3486 453943.4528 14.5655 15.8017 SMD 1503000 -17.0424 -6.64256 -9.57646 0 0 -26.2421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1503000 -11391 81.6805 250.198 81.6805 -11930.5 -113.109 261.976 -119.104 -13277.3 GPRESSURE: 1503000 984.578 79.8572 172.688 184.642 491.431 -12.875 177.867 160.409 -1131.9 PRESSAVG: 1503000 613.906 -106.723 145.73 -106.723 520.954 -79.4533 153.171 -76.6661 -1213.63 GPRESSAVG: 1503000 619.041 -101.998 149.616 -107.812 518.061 -76.7514 151.397 -77.7048 -1214.24 TIMING: 1503000 CPU: 5587.28, 0.0228913/step Wall: 5587.28, 0.0228913/step, 36.6006 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1503000 6491.3062 12239.2759 5000.1670 281.4028 -113565.5215 1380.0541 2.5116 0.0000 35256.0686 -52914.7355 308.8917 -88170.8040 -52731.1601 310.4573 -12199.5991 114.7043 455225.7443 -26.2557 -25.7120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1503000 WRITING COORDINATES TO DCD FILE AT STEP 1503000 WRITING COORDINATES TO RESTART FILE AT STEP 1503000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1503000 FINISHED WRITING RESTART VELOCITIES SMD 1503100 -17.6098 -6.9822 -9.50805 0 0 -50.3565 PRESSURE: 1503100 -11526.9 -198.481 516.805 -198.481 -11282.6 -373.865 527.422 -369.338 -14167.1 GPRESSURE: 1503100 506.592 -126.588 545.015 -178.525 848.509 -310.527 507.241 -186.516 -1967.93 PRESSAVG: 1503100 621.665 -252.304 123.683 -252.304 553.137 -33.8627 135.604 -35.1583 -1244.66 GPRESSAVG: 1503100 608.22 -250.464 122.228 -247.978 556.998 -33.1766 146.497 -33.5376 -1240.29 ENERGY: 1503100 6504.0059 12182.2359 5026.1389 247.5734 -113382.6465 1219.4014 2.1231 0.0000 35325.6331 -52875.5348 309.5012 -88201.1679 -52688.7918 309.6948 -12325.5459 -204.2765 455264.0528 -23.2863 -25.0237 SMD 1503200 -17.4316 -6.80802 -9.89155 0 -0 82.5241 PRESSURE: 1503200 -12297.9 -119.007 213.049 -119.007 -11913.4 342.918 227.863 348.961 -14260.5 GPRESSURE: 1503200 -290.896 -72.9031 264.566 -61.6455 95.3412 220.045 228.168 220.248 -1987.92 PRESSAVG: 1503200 562.854 -91.6336 182.995 -91.6336 755.049 -6.0049 196.45 -0.907202 -1245.17 GPRESSAVG: 1503200 567.033 -96.3171 179.312 -86.3562 760.453 -7.04228 192.188 -7.52991 -1244.01 ENERGY: 1503200 6471.3322 12391.2611 5056.2807 253.3565 -113281.8280 1007.8782 3.4653 0.0000 35265.7417 -52832.5122 308.9765 -88098.2539 -52639.1740 310.1154 -12823.9345 -727.8234 455539.2490 24.2444 27.8262 LDB: ============= START OF LOAD BALANCING ============== 5599.5 LDB: ============== END OF LOAD BALANCING =============== 5599.5 SMD 1503300 -17.1553 -6.8692 -10.4184 0 -0 265.194 PRESSURE: 1503300 -11105.6 91.2854 152.399 91.2854 -11471.8 -36.8378 160.251 -28.2805 -13263.3 GPRESSURE: 1503300 727.311 22.9991 210.622 174.423 977.417 -75.8657 308.178 -40.2033 -1122.51 PRESSAVG: 1503300 679.127 -74.9501 217.04 -74.9501 549.119 -31.4449 227.392 -20.6692 -1248.41 GPRESSAVG: 1503300 683.862 -82.6012 229.496 -68.9406 552.171 -44.2475 220.648 -24.397 -1249.45 ENERGY: 1503300 6385.3734 12408.5769 4970.8301 254.3766 -113387.5939 1162.2723 2.9752 0.0000 35304.1609 -52899.0286 309.3131 -88203.1895 -52713.5815 309.8911 -11946.9024 194.0727 454296.4103 -6.7208 -4.4729 LDB: ============= START OF LOAD BALANCING ============== 5601.79 LDB: TIME 5601.79 LOAD: AVG 1.50607 MAX 1.57081 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22688 LDB: TIME 5601.79 LOAD: AVG 1.50607 MAX 1.57081 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22688 LDB: ============== END OF LOAD BALANCING =============== 5601.8 SMD 1503400 -16.859 -6.67047 -10.4858 0 -0 288.267 PRESSURE: 1503400 -11377.8 -332.179 388.299 -332.179 -11581.2 432.833 392.499 430.254 -13421.9 GPRESSURE: 1503400 748.775 -351.058 216.996 -194.314 1048.07 345.836 279.55 371.499 -1050.73 PRESSAVG: 1503400 662.635 -77.9003 132.899 -77.9003 541.309 83.1743 138.569 87.8698 -1082.62 GPRESSAVG: 1503400 664.698 -58.5864 119.509 -84.2868 535.005 88.3237 145.949 92.1926 -1093.3 ENERGY: 1503400 6454.6460 12294.3958 5031.8756 263.1592 -113633.3135 1337.1405 2.3934 0.0000 35394.8539 -52854.8489 310.1077 -88249.7029 -52667.0035 310.2472 -12126.9739 248.7044 454550.2798 40.4413 35.4679 SMD 1503500 -16.9548 -6.61623 -9.86856 0 -0 73.4963 PRESSURE: 1503500 -12113 -481.82 415.33 -481.82 -11657.6 54.7495 420.149 51.3711 -13209.1 GPRESSURE: 1503500 546.139 -72.5806 152.472 93.2866 775.366 -72.719 253.701 55.6587 -1005.19 PRESSAVG: 1503500 564.431 -77.8842 117.815 -77.8842 466.888 -25.2109 119.936 -28.6934 -1094.5 GPRESSAVG: 1503500 557.108 -97.8508 111.463 -73.4133 461.245 -13.0024 117.586 -30.3461 -1083.47 ENERGY: 1503500 6470.0200 12193.6883 5011.1490 257.4667 -113522.6619 1363.0221 2.3540 0.0000 35364.0599 -52860.9020 309.8379 -88224.9619 -52673.4142 310.7031 -12326.5454 105.4396 455539.5060 -21.0601 -21.7068 SMD 1503600 -16.7007 -6.93041 -9.405 0 0 -87.8921 PRESSURE: 1503600 -12058 128.062 318.125 128.062 -11578.8 164.997 321.388 160.52 -13022.6 GPRESSURE: 1503600 517.875 184.957 180.257 316.494 531.77 36.4619 308.897 128.239 -1147.59 PRESSAVG: 1503600 539.612 -112.039 202.546 -112.039 516.918 3.86811 206.327 0.26658 -1019.38 GPRESSAVG: 1503600 547.824 -94.7978 210.548 -122.992 517.35 4.71417 201.174 1.6426 -1033.45 ENERGY: 1503600 6373.7945 12275.7919 5072.7053 230.0214 -113413.6354 1155.4310 2.1732 0.0000 35468.8474 -52834.8705 310.7560 -88303.7180 -52636.5324 310.0242 -12219.7751 -32.6476 455242.2248 12.3847 10.5757 SMD 1503700 -16.6758 -7.45832 -9.16213 0 0 -172.61 PRESSURE: 1503700 -11470.5 -132.454 -26.2406 -132.454 -11711.7 -65.4777 -21.5994 -70.8181 -12971.3 GPRESSURE: 1503700 595.218 -10.7435 -116.388 129.575 660.076 25.6473 -49.4385 -53.5746 -882.66 PRESSAVG: 1503700 589.409 -147.025 124.026 -147.025 611.788 -45.7657 128.901 -48.1208 -1242.23 GPRESSAVG: 1503700 588.478 -159.39 119.423 -132.7 610.504 -55.1068 146.092 -40.8407 -1242.43 ENERGY: 1503700 6480.4573 12317.4859 5072.9463 249.3184 -113806.4712 1330.7643 1.9212 0.0000 35457.4410 -52896.1369 310.6560 -88353.5779 -52705.1956 309.9110 -12051.1804 124.2112 453555.5256 -13.6786 -14.4832 SMD 1503800 -17.03 -7.49913 -9.1281 0 0 -184.78 PRESSURE: 1503800 -11286.4 -42.2522 -12.9219 -42.2522 -11080.9 89.8555 -3.55484 76.8712 -13656.6 GPRESSURE: 1503800 787.73 44.2786 -250.723 95.5471 796.141 -128.936 -95.225 -54.0671 -1312.08 PRESSAVG: 1503800 539.319 -104.301 204.75 -104.301 556.231 -18.4035 213.079 -30.2611 -1101.1 GPRESSAVG: 1503800 540.832 -95.3737 211.611 -114.036 562.253 -13.8635 205.802 -30.3771 -1086.99 ENERGY: 1503800 6534.5633 12277.9517 4982.4850 242.1426 -113403.2783 1121.9247 2.6263 0.0000 35378.4832 -52863.1016 309.9643 -88241.5848 -52676.0301 310.2453 -12007.9489 90.5965 454260.2012 -1.8484 5.3662 SMD 1503900 -16.6322 -7.12698 -9.58227 0 0 -27.3519 PRESSURE: 1503900 -11090.7 -90.3346 -86.8755 -90.3346 -11192 634.104 -84.3743 628.984 -12625.9 GPRESSURE: 1503900 1187.05 -38.7614 -21.1627 -36.5314 1153.79 561.897 110.236 285.614 -248.328 PRESSAVG: 1503900 583.498 -44.4343 145.8 -44.4343 534.081 77.9003 149.373 69.901 -1251.65 GPRESSAVG: 1503900 583.115 -47.9996 145.17 -39.2766 538.717 70.2254 160.388 74.6437 -1254.59 ENERGY: 1503900 6413.7107 12363.3893 5053.7211 235.9066 -113883.7599 1554.1578 2.8145 0.0000 35459.0345 -52801.0255 310.6700 -88260.0599 -52606.5712 310.5919 -11636.1746 697.5030 452799.9511 -44.6892 -44.2512 SMD 1504000 -16.6035 -6.49859 -9.95612 0 -0 102.176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1504000 -11695.8 131.069 55.289 131.069 -12468.9 84.4432 55.4613 83.4756 -13429.3 GPRESSURE: 1504000 592.654 -3.67871 51.0575 158.925 300.419 118.487 132.196 84.3198 -999.886 PRESSAVG: 1504000 580.979 42.7674 108.535 42.7674 590.79 94.7727 111.395 91.0176 -1180.93 GPRESSAVG: 1504000 579.323 42.6695 110.964 39.4504 587.002 101.833 98.1372 69.7902 -1182.8 TIMING: 1504000 CPU: 5610.16, 0.0228794/step Wall: 5610.16, 0.0228794/step, 36.5753 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1504000 6364.0634 12305.5881 5097.0252 244.6890 -113578.1026 1225.9760 1.6341 0.0000 35476.2127 -52862.9141 310.8205 -88339.1269 -52671.6972 310.6856 -12531.3447 -35.6045 454602.7048 -3.0529 -5.4916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1504000 WRITING COORDINATES TO DCD FILE AT STEP 1504000 WRITING COORDINATES TO RESTART FILE AT STEP 1504000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1504000 FINISHED WRITING RESTART VELOCITIES SMD 1504100 -17.093 -6.7112 -10.2978 0 -0 220.525 PRESSURE: 1504100 -12061.1 -6.31501 114.571 -6.31501 -11802.2 33.062 115.444 35.411 -13672.2 GPRESSURE: 1504100 256.909 -65.6601 113.633 -28.1551 642.172 -51.012 -84.5053 25.2306 -1695.31 PRESSAVG: 1504100 698.496 -16.85 190.46 -16.85 580.702 -81.7073 191.614 -81.5441 -1299.84 GPRESSAVG: 1504100 686.116 -17.1738 177.877 -15.4831 582.92 -77.03 194.037 -74.2784 -1297.2 ENERGY: 1504100 6531.8822 12271.9303 5012.3010 249.3634 -113278.6028 992.5795 1.2848 0.0000 35320.1468 -52899.1149 309.4532 -88219.2616 -52714.4249 310.3787 -12511.8749 -265.4104 454690.7413 -6.8796 -9.3882 SMD 1504200 -17.8925 -6.61786 -10.097 0 -0 150.407 PRESSURE: 1504200 -11417 61.5892 267.479 61.5892 -11464.7 5.91141 262.038 -1.21758 -13596.6 GPRESSURE: 1504200 819.406 134.018 217.139 -8.01239 670.253 -111.564 221.062 64.2646 -1328.66 PRESSAVG: 1504200 668.704 -12.6497 246.237 -12.6497 727.084 54.7778 242.864 53.8442 -1293.11 GPRESSAVG: 1504200 667.557 -6.58593 262.834 -17.133 718.632 59.2285 241.543 59.6095 -1296.77 ENERGY: 1504200 6556.5090 12320.3974 4976.8822 241.2471 -113347.9133 1067.3228 1.1270 0.0000 35230.4504 -52953.9774 308.6673 -88184.4278 -52772.0548 310.8618 -12159.4605 53.6665 453640.2802 34.2267 29.8054 SMD 1504300 -18 -6.80107 -10.3245 0 -0 229.105 PRESSURE: 1504300 -11221.7 27.5847 504.916 27.5847 -11313.5 191.278 494.739 193.035 -13773.2 GPRESSURE: 1504300 715.139 -10.5313 376.699 121.138 622.536 93.24 231.815 351.423 -1537.22 PRESSAVG: 1504300 643.173 23.6842 257.719 23.6842 724.054 38.7148 248.244 36.971 -1343.69 GPRESSAVG: 1504300 645.995 22.9491 252.709 31.0292 724.12 23.8924 246.568 43.5803 -1345.08 ENERGY: 1504300 6444.6158 12240.2518 4963.5244 242.2196 -113372.9049 1168.6340 0.5306 0.0000 35309.7247 -53003.4041 309.3618 -88313.1288 -52814.9119 309.7440 -12102.8071 -66.5164 454341.7033 7.8471 8.3457 SMD 1504400 -17.6951 -6.71939 -9.90989 0 -0 84.7278 PRESSURE: 1504400 -11058.6 -110.707 237.498 -110.707 -11415.7 52.9394 228.082 51.1001 -12763.3 GPRESSURE: 1504400 877.522 -129.918 357.46 -216.711 950.408 53.6012 227.802 68.5365 -861.881 PRESSAVG: 1504400 661.044 -62.405 182.777 -62.405 640.721 31.2377 171.106 30.7084 -1300.45 GPRESSAVG: 1504400 661.471 -74.4808 178.301 -62.6858 651.779 28.54 178.327 21.2487 -1300.75 ENERGY: 1504400 6422.8665 12332.7718 4953.0153 237.8194 -113344.2062 968.4795 1.3707 0.0000 35403.4579 -53024.4250 310.1831 -88427.8829 -52833.3511 309.3305 -11745.8632 322.0160 454577.9726 0.4373 4.1682 SMD 1504500 -17.362 -6.85401 -10.0205 0 -0 122.809 PRESSURE: 1504500 -11115.1 -2.64821 -151.03 -2.64821 -11521.5 -103.382 -155.539 -105.806 -13652.9 GPRESSURE: 1504500 697.919 -158.722 -45.6167 -249.24 560.928 -115.706 -187.761 -72.2087 -1451.99 PRESSAVG: 1504500 565.32 -5.53004 104.45 -5.53004 686.139 54.8971 98.8064 51.1726 -1309.22 GPRESSAVG: 1504500 572.619 11.2431 101.279 -25.6875 699.019 61.6963 96.3646 38.8984 -1307.31 ENERGY: 1504500 6456.6821 12233.8127 5008.9671 246.0777 -113535.7037 1227.5747 0.7565 0.0000 35501.6803 -52860.1527 311.0436 -88361.8330 -52677.9806 310.1285 -12096.4995 -64.3813 453934.0473 -19.2542 -11.8924 SMD 1504600 -17.3416 -6.78074 -10.1049 0 -0 151.761 PRESSURE: 1504600 -11630.2 376.329 172.381 376.329 -11969.2 151.028 164.033 152.135 -13687 GPRESSURE: 1504600 543.578 104.669 299.293 65.5351 548.495 -107.178 327.957 -16.9931 -1398.76 PRESSAVG: 1504600 717.438 30.5972 162.44 30.5972 721.429 -36.6324 157.077 -37.3045 -1390.57 GPRESSAVG: 1504600 720.601 23.7865 168.981 46.8338 708.132 -24.8074 151.365 -22.126 -1385.89 ENERGY: 1504600 6493.4714 12392.3015 4914.6983 234.2403 -113654.1437 1095.5882 0.9679 0.0000 35656.4943 -52866.3818 312.4000 -88522.8761 -52675.4250 310.9927 -12428.7864 -102.2297 453767.6980 16.0993 14.2800 SMD 1504700 -17.1775 -7.19775 -9.87089 0 -0 70.1371 PRESSURE: 1504700 -11962.1 269.634 387.69 269.634 -12013.8 -94.0013 380.937 -96.4627 -13988.2 GPRESSURE: 1504700 449.3 45.7981 431.674 242.57 684.39 -129.983 296.969 -21.0009 -1650.55 PRESSAVG: 1504700 638.404 28.5718 126.98 28.5718 761.439 -54.7153 118.958 -56.2463 -1288.94 GPRESSAVG: 1504700 637.747 30.4359 131.119 29.964 761.833 -66.9016 118.261 -55.7081 -1288.79 ENERGY: 1504700 6469.9328 12406.9206 4986.5647 251.4978 -113327.1726 1086.1471 1.0741 0.0000 35221.0799 -52903.9555 308.5852 -88125.0354 -52712.7670 310.7889 -12654.7413 -172.2853 454184.2732 36.9692 36.9302 SMD 1504800 -16.4722 -6.77794 -9.07577 0 0 -206.431 PRESSURE: 1504800 -12002.8 62.5835 362.237 62.5835 -12410.7 -160.017 362.638 -164.109 -13920.8 GPRESSURE: 1504800 289.039 128.337 125.997 5.60196 213.678 -40.8944 255.971 -85.1593 -1587.6 PRESSAVG: 1504800 598.341 22.7237 129.326 22.7237 742.502 -27.7748 127.91 -31.9999 -1292.31 GPRESSAVG: 1504800 598.238 27.3734 120.066 22.8078 735.371 -28.0839 124.782 -28.1058 -1299.56 ENERGY: 1504800 6529.2479 12156.7440 4997.8590 249.3165 -113397.1018 1126.4922 1.8195 0.0000 35386.3696 -52949.2531 310.0334 -88335.6227 -52763.5077 309.5911 -12778.0911 -361.6274 452930.2766 16.1789 11.3496 SMD 1504900 -16.0259 -6.73168 -8.76363 0 0 -315.217 PRESSURE: 1504900 -11184.8 -392.834 153.254 -392.834 -12244.3 -353.094 160.287 -357.062 -13649.8 GPRESSURE: 1504900 777.243 2.16239 -56.2325 -238.614 447.724 -145.552 -46.3597 -196.578 -1185.78 PRESSAVG: 1504900 732.855 -18.3181 171.39 -18.3181 611.893 -75.1034 175.797 -80.9767 -1324.86 GPRESSAVG: 1504900 720.181 -19.1838 168.322 -11.1203 611.558 -74.6071 183.119 -82.3845 -1326.43 ENERGY: 1504900 6396.6063 12337.5993 5024.0454 237.8769 -112954.5468 845.7386 2.0742 0.0000 35147.3730 -52963.2332 307.9394 -88110.6062 -52777.8077 309.4961 -12359.6122 13.0612 453407.7721 6.6294 1.7689 SMD 1505000 -15.9944 -6.91906 -9.19661 0 0 -165.148 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1505000 -11866.3 -303.042 244.031 -303.042 -11992.7 97.5888 244.841 91.7493 -14101.5 GPRESSURE: 1505000 262.878 -160.07 207.227 -273.451 577.352 245.635 129.153 77.932 -1448.74 PRESSAVG: 1505000 611.494 31.6216 71.6354 31.6216 597.145 -29.4582 74.4843 -34.4052 -1245.71 GPRESSAVG: 1505000 611.075 30.794 75.8908 13.8672 593.359 -34.1035 74.9081 -37.9845 -1240.94 TIMING: 1505000 CPU: 5633.01, 0.0228554/step Wall: 5633.01, 0.0228554/step, 36.5306 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1505000 6572.8256 12278.0948 5022.1438 229.6460 -113779.4766 1365.8719 1.9390 0.0000 35339.8274 -52969.1279 309.6256 -88308.9554 -52779.5059 309.6676 -12653.5097 -202.8353 452720.6193 -12.3562 -12.1688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1505000 WRITING COORDINATES TO DCD FILE AT STEP 1505000 WRITING COORDINATES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART VELOCITIES SMD 1505100 -16.8596 -7.29451 -9.53161 0 0 -49.1197 PRESSURE: 1505100 -11080.6 71.2888 315.937 71.2888 -11246.4 -195.014 315.739 -210.561 -13252.7 GPRESSURE: 1505100 1022.75 187.587 180.032 75.0269 837.777 -207.85 254.925 -359.223 -1087.23 PRESSAVG: 1505100 648.022 51.4831 158.015 51.4831 597.663 -66.022 159.805 -77.0698 -1262.01 GPRESSAVG: 1505100 655.01 44.9519 163.475 60.0069 601.541 -48.0773 159.305 -88.279 -1262.22 ENERGY: 1505100 6459.9120 12280.8778 5055.6717 234.1618 -113511.2504 1209.9721 1.4847 0.0000 35220.9253 -53048.2449 308.5838 -88269.1702 -52865.3009 310.1997 -11859.9175 257.7659 453647.6689 -5.4414 -1.8878 SMD 1505200 -18.0594 -6.7703 -9.90401 0 -0 79.9051 PRESSURE: 1505200 -11678 -175.478 187.533 -175.478 -11280.6 -115.324 186.653 -126.152 -13246.4 GPRESSURE: 1505200 632.129 -278.654 284.711 -217.5 864.502 -142.271 233.256 -200.2 -951.685 PRESSAVG: 1505200 597.821 14.8114 72.7207 14.8114 603.02 -83.4437 73.1438 -94.1008 -1298.38 GPRESSAVG: 1505200 600.479 24.1466 75.0907 11.4528 607.052 -89.6008 83.4988 -83.9994 -1302.56 ENERGY: 1505200 6467.2438 12280.6269 5047.7084 236.1216 -113556.2417 1338.1450 0.8348 0.0000 35073.2228 -53112.3383 307.2898 -88185.5611 -52928.4399 309.0411 -12068.3560 181.6487 453225.8006 -32.5145 -31.6780 SMD 1505300 -17.6292 -6.56128 -10.8367 0 -0 403.561 PRESSURE: 1505300 -12067.7 42.9477 68.6409 42.9477 -11770.3 -116.509 64.9889 -113.365 -13840.6 GPRESSURE: 1505300 425.7 -11.9965 153.149 -15.6302 593.614 -296.255 3.36336 -138.238 -1638.15 PRESSAVG: 1505300 587.654 -10.7997 124.548 -10.7997 571.671 -108.732 118.766 -113.64 -1138.92 GPRESSAVG: 1505300 588.026 -26.0485 117.645 -10.6881 572.472 -106.463 104.149 -111.503 -1141.57 ENERGY: 1505300 6480.9382 12278.3786 5006.7309 254.0066 -113555.9254 1212.0434 0.6136 0.0000 35266.8536 -53056.3605 308.9862 -88323.2141 -52865.1739 308.9115 -12559.5393 -206.2783 454011.1115 6.8016 6.3108 SMD 1505400 -17.3465 -6.28068 -10.6681 0 -0 344.634 PRESSURE: 1505400 -11458.2 36.7191 46.1403 36.7191 -11337.7 -173.467 43.5954 -175.742 -13319.7 GPRESSURE: 1505400 949.396 -17.6952 187.919 220.124 800.518 -77.1293 111.714 22.0827 -1188.59 PRESSAVG: 1505400 702.294 -45.25 71.1406 -45.25 619.658 -147.716 71.5062 -148.815 -1289.59 GPRESSAVG: 1505400 704.728 -40.104 73.7847 -33.3705 615.62 -166.406 80.361 -145.975 -1287.62 ENERGY: 1505400 6369.9322 12296.3270 5077.6891 244.5704 -113494.6828 1204.2234 1.3684 0.0000 35213.4486 -53087.1237 308.5183 -88300.5723 -52904.0383 309.5530 -12038.5276 187.1080 452602.5331 10.7859 10.9105 SMD 1505500 -18.0075 -5.85154 -10.8094 0 -0 393.394 PRESSURE: 1505500 -11178.6 139.484 170.872 139.484 -11170.2 -215.106 164.67 -221.512 -13250.5 GPRESSURE: 1505500 1083.41 -43.3549 155.633 42.6541 835.552 8.84534 101.904 41.6067 -1237.08 PRESSAVG: 1505500 662.112 71.4705 162.071 71.4705 556.478 -62.2538 156.165 -64.1041 -1307.15 GPRESSAVG: 1505500 654.524 86.5193 160.917 55.8746 555.185 -47.6185 150.286 -68.1693 -1299.16 ENERGY: 1505500 6320.0691 12397.1924 4964.1369 237.7456 -113481.9032 1118.0672 2.4999 0.0000 35409.2936 -53032.8984 310.2342 -88442.1920 -52847.5274 309.7673 -11866.4545 227.2950 452232.8291 -29.5197 -29.8176 SMD 1505600 -17.717 -6.05565 -10.6609 0 -0 341.468 PRESSURE: 1505600 -11940.8 99.9065 358.788 99.9065 -11922.7 27.8388 362.338 11.9086 -13751.5 GPRESSURE: 1505600 217.364 10.4329 191.221 -4.88458 256.489 -24.9859 359.14 48.9959 -1394.62 PRESSAVG: 1505600 754.727 83.2186 238.472 83.2186 651.654 -53.6828 239.817 -65.9678 -1274.29 GPRESSAVG: 1505600 760.69 65.1451 236.111 87.4848 657.175 -60.213 234.406 -70.4374 -1278.4 ENERGY: 1505600 6457.5987 12351.7707 4969.9264 250.6323 -113102.2481 912.8875 2.2786 0.0000 35155.6227 -53001.5311 308.0117 -88157.1538 -52815.7588 309.8839 -12538.3487 -306.9218 453809.3788 44.0318 46.4888 SMD 1505700 -18.0913 -6.30939 -10.3586 0 -0 236.085 PRESSURE: 1505700 -11935.5 332.127 70.6773 332.127 -11768.4 -56.9347 78.6165 -77.7112 -13817.9 GPRESSURE: 1505700 407.521 54.5575 291.101 68.8855 448.576 -70.1426 213.777 -240.504 -1476.66 PRESSAVG: 1505700 563.309 133.787 137.572 133.787 609.823 -2.48641 142.036 -23.1981 -1187.67 GPRESSAVG: 1505700 565.928 135.626 149.445 128.636 609.855 -5.87811 140.187 -18.6997 -1191.89 ENERGY: 1505700 6494.4129 12367.0982 5021.6601 262.2069 -113233.3390 1140.9749 2.9735 0.0000 34995.4844 -52948.5281 306.6087 -87944.0125 -52762.3026 309.5691 -12507.2597 -206.8528 453531.8200 -4.8460 -5.3691 SMD 1505800 -17.8714 -6.40988 -10.1634 0 -0 167.921 PRESSURE: 1505800 -11570.5 -105.564 -282.319 -105.564 -11334.3 -143.948 -270.114 -153.67 -13615.8 GPRESSURE: 1505800 628.925 -127.834 89.2186 -130.001 886.874 -139.518 -51.7478 38.9547 -1312 PRESSAVG: 1505800 465.884 -0.0588142 65.893 -0.0588141 726.997 121.697 74.8548 108.112 -1159.65 GPRESSAVG: 1505800 461.276 5.30228 56.7927 13.1923 721.907 131.236 91.9519 104.804 -1155.78 ENERGY: 1505800 6450.6930 12159.2610 5021.0414 230.4727 -113409.0216 1136.9501 2.4625 0.0000 35486.3932 -52921.7478 310.9097 -88408.1410 -52737.2189 309.5959 -12173.5456 67.9322 453594.1036 11.0763 9.1360 SMD 1505900 -17.6844 -6.86494 -10.3757 0 -0 241.331 PRESSURE: 1505900 -11785.9 -121.736 85.2734 -121.736 -11629 -130.712 89.5629 -132.449 -13541.7 GPRESSURE: 1505900 321.742 -223.065 269.794 -9.46141 635.99 -14.6807 221.911 -158.016 -1538.57 PRESSAVG: 1505900 362.14 -23.7717 86.8541 -23.7717 669.91 61.3108 94.9432 56.0824 -1055.1 GPRESSAVG: 1505900 365.538 -25.1709 92.527 -26.6774 672.955 56.0437 80.48 72.8864 -1058.5 ENERGY: 1505900 6353.3018 12475.3988 5021.6929 257.2874 -113286.0308 1044.3770 2.2023 0.0000 35123.2076 -53008.5630 307.7277 -88131.7706 -52819.8490 309.8347 -12318.8932 -193.6131 454479.0399 -7.6845 -6.6700 SMD 1506000 -17.5336 -6.59103 -9.91854 0 -0 82.1731 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1506000 -11899 -196.904 89.529 -196.904 -11962.5 49.7625 96.5347 50.3891 -13471.4 GPRESSURE: 1506000 603.134 -157.118 265.371 -187.885 384.887 11.0205 251.048 -89.4801 -1345.34 PRESSAVG: 1506000 480.237 -14.1658 101.538 -14.1658 674.962 19.92 110.169 20.5587 -1171.8 GPRESSAVG: 1506000 472.232 -7.18818 94.4115 -22.2531 679.719 23.9283 114.206 5.08812 -1163.03 TIMING: 1506000 CPU: 5656.01, 0.0230009/step Wall: 5656.01, 0.0230008/step, 36.7566 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1506000 6379.8050 12202.7534 5050.7645 255.1299 -113162.7757 1106.8478 2.4486 0.0000 35125.1989 -53039.8276 307.7451 -88165.0265 -52852.4408 308.7949 -12444.2834 -119.1069 454080.6559 -5.5324 -3.6935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1506000 WRITING COORDINATES TO DCD FILE AT STEP 1506000 WRITING COORDINATES TO RESTART FILE AT STEP 1506000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1506000 FINISHED WRITING RESTART VELOCITIES SMD 1506100 -18.0617 -6.71129 -9.85528 0 -0 59.8478 PRESSURE: 1506100 -11478.8 -44.6301 214.397 -44.6301 -11244.2 75.2731 220.673 73.25 -12755.4 GPRESSURE: 1506100 940.163 -146.649 144.952 107.408 871.599 142.331 229.387 188.76 -572.381 PRESSAVG: 1506100 553.947 53.0841 138.188 53.0841 671.905 64.9702 145.495 66.3273 -1099.62 GPRESSAVG: 1506100 559.124 46.9063 141.211 56.2155 663.535 57.5913 143.764 80.2708 -1108.3 ENERGY: 1506100 6326.8950 12361.2593 5006.5396 254.7233 -113695.4850 1381.0670 0.9078 0.0000 35396.3535 -52967.7394 310.1208 -88364.0929 -52781.9465 309.8551 -11826.1481 413.1272 452619.8494 42.0758 38.1203 SMD 1506200 -17.9291 -6.66572 -10.073 0 -0 135.126 PRESSURE: 1506200 -11807 230.484 226.291 230.484 -11491.2 39.4004 221.326 42.8074 -13333.8 GPRESSURE: 1506200 293.538 188.26 -34.2684 286.23 574.645 71.7839 -6.36763 20.7018 -1200.47 PRESSAVG: 1506200 611.156 61.0963 144.994 61.0963 592.246 175.426 147.494 176.435 -1219.55 GPRESSAVG: 1506200 604.935 62.522 143.737 62.348 600.255 187.77 152.504 162.716 -1217.22 ENERGY: 1506200 6426.2269 12274.8910 5050.1203 257.3710 -113259.6610 1028.2854 0.1962 0.0000 35277.6619 -52944.9081 309.0809 -88222.5700 -52763.7896 309.7698 -12210.6659 -110.7638 453812.0471 -5.3818 -4.0108 SMD 1506300 -17.6149 -6.5261 -10.5254 0 -0 291.937 PRESSURE: 1506300 -11095.7 -187.262 34.8603 -187.262 -11036.2 389.79 31.8319 391.878 -13188.3 GPRESSURE: 1506300 975.614 -26.3924 46.942 -406.922 1155.01 39.4754 -58.9346 191.395 -987.359 PRESSAVG: 1506300 534.901 -14.5166 56.8897 -14.5166 611.714 57.4532 54.8716 59.409 -1155.72 GPRESSAVG: 1506300 534.536 -17.5264 57.1319 -25.5859 608.005 50.0553 49.8368 59.4104 -1146.66 ENERGY: 1506300 6398.8588 12380.3060 5025.4752 270.4913 -113793.5284 1379.4484 0.5146 0.0000 35344.9032 -52993.5310 309.6701 -88338.4342 -52807.3071 309.3166 -11773.4117 381.0883 453602.4476 -3.0342 -1.3739 SMD 1506400 -17.8171 -5.96855 -10.7578 0 -0 372.34 PRESSURE: 1506400 -11980.2 325.312 148.791 325.312 -11831 103.694 142.242 98.9134 -13948 GPRESSURE: 1506400 437.418 302.681 -6.06677 367.867 699.943 -39.2069 -19.7568 67.6136 -1665.48 PRESSAVG: 1506400 582.598 85.8852 150.852 85.8852 689.477 119.71 148.246 116.303 -1385.66 GPRESSAVG: 1506400 592.347 80.7488 158.598 96.9632 688.889 125.761 168.841 119.668 -1388.83 ENERGY: 1506400 6475.5506 12320.9170 5000.5680 239.2677 -113429.5313 1267.2617 1.1021 0.0000 35159.2556 -52965.6087 308.0435 -88124.8643 -52782.0956 309.7521 -12586.3718 -176.0395 453998.0241 -37.8604 -35.8639 SMD 1506500 -17.7121 -5.75274 -10.5874 0 -0 312.791 PRESSURE: 1506500 -11837.9 -4.24034 -48.3734 -4.24034 -11322.4 340.057 -52.1076 336.078 -13624.6 GPRESSURE: 1506500 528.024 61.8874 5.36229 203.546 844.656 264.896 -103.444 275.972 -1394.03 PRESSAVG: 1506500 615.877 29.9552 8.21222 29.9552 663.621 -4.26849 0.965805 -8.89592 -1266.18 GPRESSAVG: 1506500 613.291 35.3038 -0.734996 30.2108 664.871 -14.5519 -3.51636 2.75812 -1267.47 ENERGY: 1506500 6407.8599 12345.4272 5051.1435 229.1436 -113062.1103 938.3618 0.8994 0.0000 35129.3922 -52959.8827 307.7819 -88089.2749 -52765.1080 309.6177 -12261.6476 -7.1175 455885.4335 4.4391 3.5627 SMD 1506600 -17.5853 -6.10839 -10.3829 0 -0 241.408 PRESSURE: 1506600 -12225.4 36.8031 -239.616 36.8031 -11960.9 -207.165 -236.404 -214.405 -13692.8 GPRESSURE: 1506600 337.377 20.4621 -4.3706 -101.808 501.956 -101.45 -46.1831 -137.698 -1717.11 PRESSAVG: 1506600 487.783 2.66735 122.067 2.66735 589.302 -63.3067 121.718 -69.2518 -1093.85 GPRESSAVG: 1506600 490.749 1.35093 129.472 6.078 584.177 -60.1889 118.758 -82.625 -1095.9 ENERGY: 1506600 6376.3385 12424.3875 5030.8210 263.9779 -113404.9487 1068.4302 0.7866 0.0000 35315.8607 -52924.3463 309.4156 -88240.2070 -52739.4446 308.8278 -12626.3826 -292.5917 455023.4520 -5.5888 -6.9908 SMD 1506700 -17.6022 -6.50506 -10.0556 0 -0 127.348 PRESSURE: 1506700 -11980.2 220.871 153.284 220.871 -11919.7 -35.6573 163.948 -40.2399 -13128.4 GPRESSURE: 1506700 549.835 122.969 387.577 51.1546 538.794 -73.7643 261.607 -21.9447 -1163.54 PRESSAVG: 1506700 627.153 12.5046 28.0669 12.5046 682.642 -67.6299 29.5448 -74.4608 -1319.03 GPRESSAVG: 1506700 623.607 14.0879 29.6899 -5.71307 691.862 -71.0876 26.2786 -77.056 -1320 ENERGY: 1506700 6381.1260 12446.0440 5076.0521 245.8668 -113534.1768 1225.5563 1.8012 0.0000 35345.3240 -52812.4064 309.6737 -88157.7304 -52614.4176 309.9269 -12342.7632 -24.9692 454417.4928 -3.0787 -1.5102 SMD 1506800 -17.5943 -6.60592 -9.87362 0 -0 63.7903 PRESSURE: 1506800 -11432.9 62.8233 -150.414 62.8233 -11684.9 -369.554 -134.579 -376.263 -13993.7 GPRESSURE: 1506800 920.205 129.605 25.5927 33.1931 710.121 -124.51 -115.041 -88.7154 -1613.88 PRESSAVG: 1506800 663.866 -3.69189 119.385 -3.69189 679.707 -82.7213 134.084 -89.2188 -1353.66 GPRESSAVG: 1506800 667.359 -2.36578 118.902 0.0901267 670.583 -67.5109 131.084 -77.432 -1353.58 ENERGY: 1506800 6371.4890 12392.2139 5091.8891 237.2683 -113460.5436 1240.5511 1.3784 0.0000 35350.4266 -52775.3271 309.7185 -88125.7537 -52582.7681 310.2942 -12370.5044 5.4828 454820.6486 -3.3628 -5.2118 SMD 1506900 -17.7044 -6.25451 -10.2451 0 -0 192.492 PRESSURE: 1506900 -11732.4 25.2783 -41.1158 25.2783 -11379.7 -131.728 -28.5506 -141.7 -13737 GPRESSURE: 1506900 772.277 34.0411 -14.3218 39.0816 1038.34 -46.2661 16.2337 -129.205 -1393.87 PRESSAVG: 1506900 724.222 -60.7806 -0.313072 -60.7806 656.635 29.2509 11.0213 18.1572 -1377.28 GPRESSAVG: 1506900 721.568 -55.3427 -3.99858 -55.6791 657.318 23.4576 13.139 15.549 -1376.85 ENERGY: 1506900 6500.1155 12320.5553 5028.1667 248.8374 -113432.6232 1235.0275 2.1779 0.0000 35380.9420 -52716.8009 309.9858 -88097.7429 -52529.5801 310.7280 -12283.0322 138.9168 454163.9745 1.1936 0.6793 SMD 1507000 -17.8469 -6.03298 -10.5143 0 -0 285.667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1507000 -11504.7 -230.481 16.847 -230.481 -11530.6 363.711 32.0162 353.455 -13307.8 GPRESSURE: 1507000 550.629 -208.782 2.80499 -90.2539 526.001 268.741 -130.632 213.441 -1062.3 PRESSAVG: 1507000 709.938 -96.4878 59.4912 -96.4878 646.478 16.1222 73.1475 7.7392 -1289.34 GPRESSAVG: 1507000 709.304 -106.128 56.1749 -91.7075 643.95 23.7584 70.4372 -4.92521 -1289.34 TIMING: 1507000 CPU: 5679, 0.0229839/step Wall: 5679, 0.0229839/step, 36.7231 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1507000 6476.9239 12370.7383 4991.3146 258.0423 -113468.1656 1303.4645 3.0079 0.0000 35261.5535 -52803.1207 308.9398 -88064.6742 -52620.3430 310.3281 -12114.3574 4.7776 454544.4794 22.3594 21.3047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1507000 WRITING COORDINATES TO DCD FILE AT STEP 1507000 WRITING COORDINATES TO RESTART FILE AT STEP 1507000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1507000 FINISHED WRITING RESTART VELOCITIES SMD 1507100 -18.0762 -5.94645 -10.8536 0 -0 403.171 PRESSURE: 1507100 -11304.9 -309.881 -61.3804 -309.881 -11734.1 7.82253 -55.1284 -14.776 -13416.8 GPRESSURE: 1507100 584.264 -171.778 -159.597 -287.869 505.955 33.1 -304.995 -112.69 -1230.47 PRESSAVG: 1507100 591.606 -89.9468 124.014 -89.9468 645.676 -45.2343 136.802 -62.139 -1233.43 GPRESSAVG: 1507100 591.908 -82.9431 116.22 -91.8299 653.228 -55.7371 141.827 -46.3084 -1232.35 ENERGY: 1507100 6386.1983 12308.8939 5046.6011 245.3925 -113156.1073 960.9671 2.9818 0.0000 35418.0296 -52787.0429 310.3107 -88205.0725 -52598.2746 310.2603 -12151.9196 -46.7508 454871.5699 1.2852 4.2619 SMD 1507200 -18.02 -5.85715 -10.7039 0 -0 350.819 PRESSURE: 1507200 -12013.4 -200.16 70.6261 -200.16 -11400.8 -222.622 76.4856 -237.824 -13349.1 GPRESSURE: 1507200 341.866 -300.244 157.638 -1.65593 552.138 -48.5386 -112.65 -147.276 -1110.44 PRESSAVG: 1507200 582.208 -45.6505 110.959 -45.6505 616.393 -43.6793 116.41 -66.183 -1172.5 GPRESSAVG: 1507200 583.847 -57.5155 119.599 -38.9054 617.886 -36.7746 110.878 -70.8231 -1173.34 ENERGY: 1507200 6467.9606 12332.8915 5015.7150 261.2299 -113544.7159 1228.6693 2.3707 0.0000 35488.7026 -52747.1763 310.9299 -88235.8788 -52557.3006 310.7656 -12254.4178 -72.1439 454312.0099 8.6994 9.4650 LDB: ============= START OF LOAD BALANCING ============== 5691.26 LDB: ============== END OF LOAD BALANCING =============== 5691.26 SMD 1507300 -18.0577 -5.53738 -10.8172 0 -0 389.83 PRESSURE: 1507300 -11315 -81.5281 219.04 -81.5281 -11277.6 -452.936 228.106 -464.817 -13251 GPRESSURE: 1507300 872.343 -18.1923 79.4599 51.2641 949.045 -182.341 -17.8111 -204.497 -1247.15 PRESSAVG: 1507300 696.657 63.1172 136.067 63.1172 640.687 -41.81 142.033 -56.2183 -1265.55 GPRESSAVG: 1507300 693.315 72.1291 142.083 54.4042 640.424 -43.8337 129.437 -62.5794 -1261.84 ENERGY: 1507300 6402.5272 12409.5690 5035.7527 243.6628 -113249.4750 930.6007 2.9742 0.0000 35405.5793 -52818.8093 310.2017 -88224.3885 -52629.2713 310.5273 -11947.8245 191.4115 454709.3412 23.9302 23.9671 LDB: ============= START OF LOAD BALANCING ============== 5693.58 LDB: TIME 5693.59 LOAD: AVG 1.51251 MAX 1.58696 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23115 LDB: TIME 5693.59 LOAD: AVG 1.51251 MAX 1.58696 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23115 LDB: ============== END OF LOAD BALANCING =============== 5693.59 SMD 1507400 -17.6873 -5.69583 -10.7474 0 -0 365.242 PRESSURE: 1507400 -11410 -63.1342 128.937 -63.1342 -12037.8 -433.967 141.567 -446.253 -13333.9 GPRESSURE: 1507400 703.422 106.518 107.385 60.5252 427.204 -159.276 63.718 -45.1239 -1029.44 PRESSAVG: 1507400 609.566 107.049 151.369 107.049 510.429 -5.63488 164.434 -16.8561 -1190.18 GPRESSAVG: 1507400 614.684 109.309 148.496 109.03 505.343 -10.9244 167.441 -15.8437 -1187.47 ENERGY: 1507400 6465.5020 12342.3977 4959.5220 240.1836 -113205.4903 1134.6862 2.4940 0.0000 35298.4035 -52762.3014 309.2627 -88060.7049 -52574.7394 310.6364 -12260.5474 33.7289 454418.7700 -23.3944 -22.4828 SMD 1507500 -17.8144 -6.22372 -10.316 0 -0 215.043 PRESSURE: 1507500 -11739.5 -258.576 247.238 -258.576 -12221.6 -80.7133 262.076 -96.4369 -13626.9 GPRESSURE: 1507500 450.777 -150.245 210.815 -26.7934 428.579 92.5191 39.8281 78.5227 -1371.17 PRESSAVG: 1507500 610.756 -91.7547 125.718 -91.7547 585.806 -48.6294 135.678 -59.967 -1236.25 GPRESSAVG: 1507500 608.546 -88.7247 131.213 -84.6942 589.257 -55.3765 138.203 -54.1761 -1240.05 ENERGY: 1507500 6476.4580 12320.3751 5072.6032 262.9382 -113487.0738 1185.8094 3.1266 0.0000 35327.8203 -52837.9432 309.5204 -88165.7634 -52654.3243 310.4583 -12529.3397 -163.9388 454544.9590 -13.2287 -14.0822 SMD 1507600 -17.2818 -6.1573 -10.0791 0 -0 132.404 PRESSURE: 1507600 -12045.6 -252.605 490.643 -252.605 -11583.3 74.4094 506.466 61.2314 -13123.3 GPRESSURE: 1507600 533.619 -45.9742 117.626 -200.79 661.374 127.641 297.009 29.0645 -934.019 PRESSAVG: 1507600 622.653 -28.8986 172.789 -28.8986 605.061 26.514 190.862 12.5421 -1187.49 GPRESSAVG: 1507600 623.435 -36.3798 161.429 -36.8441 607.748 29.9683 198.949 7.83435 -1194.18 ENERGY: 1507600 6453.8654 12315.9482 5052.5728 258.8421 -113490.6943 1159.8556 2.6634 0.0000 35442.8798 -52804.0671 310.5285 -88246.9468 -52617.6616 310.6949 -12250.7411 86.9916 454675.6355 13.4073 12.3343 SMD 1507700 -17.6489 -6.00753 -10.829 0 -0 392.547 PRESSURE: 1507700 -12034.7 -12.0258 -181.16 -12.0258 -11857.2 50.2581 -181.658 30.604 -13308.5 GPRESSURE: 1507700 423.847 234.892 -83.4618 -41.119 508.584 40.1798 -50.5472 12.0693 -1111.26 PRESSAVG: 1507700 398.89 -69.7055 73.1626 -69.7055 656.078 37.769 80.1348 22.8739 -1050.99 GPRESSAVG: 1507700 405.19 -61.4058 83.3303 -61.1428 654.022 36.5763 80.4541 17.0969 -1048.17 ENERGY: 1507700 6333.9447 12380.5962 5053.7421 235.5291 -113268.1053 1101.9324 3.7808 0.0000 35400.4000 -52758.1799 310.1563 -88158.5799 -52560.2893 310.2518 -12400.1316 -59.6092 455364.0918 1.3267 3.6798 SMD 1507800 -17.8389 -5.74009 -9.91803 0 -0 75.7415 PRESSURE: 1507800 -11863.6 -356.696 335.097 -356.696 -11951.2 -353.213 342.096 -374.601 -13111.5 GPRESSURE: 1507800 426.413 -170.725 274.396 -305.268 417.195 -73.7226 400.437 -176.296 -1023.74 PRESSAVG: 1507800 560.048 -67.9521 176.947 -67.9521 596.108 -113.998 178.52 -134.702 -1084.54 GPRESSAVG: 1507800 561.233 -66.5776 174.34 -69.7999 592.466 -111.809 171.113 -120.051 -1083.19 ENERGY: 1507800 6356.1194 12349.6657 5011.0099 265.0994 -113466.7652 1076.8350 3.5000 0.0000 35609.4785 -52795.0572 311.9881 -88404.5357 -52605.0845 310.5113 -12308.7607 -60.0442 454978.6327 23.8722 23.5024 SMD 1507900 -17.8063 -6.0749 -10.2458 0 -0 189.267 PRESSURE: 1507900 -11466.5 142.331 -252.321 142.331 -11545.8 -160.063 -247.785 -167.973 -13173.8 GPRESSURE: 1507900 807.79 111.881 -108.256 162.415 814.635 -118.275 94.6445 -56.2991 -979.167 PRESSAVG: 1507900 463.577 22.6642 120.109 22.6642 500.911 -26.9106 126.661 -36.8115 -972.835 GPRESSAVG: 1507900 461.956 17.3604 109.212 11.8353 501.944 -20.9581 137.655 -54.32 -980.943 ENERGY: 1507900 6492.5834 12382.4053 5027.7057 243.0085 -113744.9434 1474.2131 2.9895 0.0000 35372.0442 -52749.9937 309.9079 -88122.0379 -52575.6167 311.4651 -12062.0276 214.4196 454754.3406 -2.7826 -5.6811 SMD 1508000 -17.6131 -6.14095 -10.627 0 -0 321.324 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1508000 -12322.7 -212.206 -346.863 -212.206 -11897.2 -386.405 -343.695 -389.447 -13300.7 GPRESSURE: 1508000 -38.6413 -82.3053 111.369 -75.8048 547.929 -373.029 -15.9119 -347.943 -1217.96 PRESSAVG: 1508000 515.623 -22.2839 50.5887 -22.2839 618.863 -74.1328 54.5807 -79.001 -1102.71 GPRESSAVG: 1508000 513.895 -21.3887 48.1634 -16.9385 628.62 -75.5559 56.9398 -74.7513 -1100.26 TIMING: 1508000 CPU: 5702, 0.0230044/step Wall: 5702, 0.0230044/step, 36.7495 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1508000 6400.8646 12341.8158 5004.2992 244.3532 -113442.1801 1215.3923 3.3726 0.0000 35489.2925 -52742.7901 310.9351 -88232.0826 -52555.1628 311.0497 -12506.8712 -236.2251 456351.4949 10.5910 14.0851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1508000 WRITING COORDINATES TO DCD FILE AT STEP 1508000 WRITING COORDINATES TO RESTART FILE AT STEP 1508000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1508000 FINISHED WRITING RESTART VELOCITIES SMD 1508100 -17.4947 -6.30038 -10.3683 0 -0 231.115 PRESSURE: 1508100 -11879.4 12.0343 -387.075 12.0343 -11411.2 -172.407 -382.534 -187.222 -13052.9 GPRESSURE: 1508100 475.599 -21.0254 -197.669 -117.168 649.584 -237.667 -119.641 -107.506 -993.016 PRESSAVG: 1508100 360.037 -46.2414 -6.13628 -46.2414 676.743 -78.5344 -2.60281 -88.0518 -987.128 GPRESSAVG: 1508100 367.917 -48.0545 -1.00849 -41.3061 667.021 -82.8806 -12.7711 -81.1007 -987.788 ENERGY: 1508100 6446.3846 12379.5771 5063.6054 250.8986 -113649.1355 1260.2991 3.2751 0.0000 35458.3294 -52786.7662 310.6638 -88245.0957 -52603.0013 311.0423 -12114.4865 44.0559 454300.7123 16.5509 15.7166 SMD 1508200 -17.5121 -6.32283 -9.88101 0 -0 61.4927 PRESSURE: 1508200 -12227.5 91.4847 206.466 91.4847 -11892.6 13.1671 216.216 -0.859927 -13159 GPRESSURE: 1508200 339.046 -71.6692 -94.6803 81.6498 505.473 221.557 -73.3645 -74.2834 -972.933 PRESSAVG: 1508200 494.075 2.3593 54.8988 2.3593 597.738 -141.178 62.2612 -154.736 -1057.16 GPRESSAVG: 1508200 491.782 -0.809026 48.4493 0.651344 594.343 -135.115 68.5619 -153.234 -1056.45 ENERGY: 1508200 6465.3610 12327.1529 4980.1418 238.0268 -113405.2831 1127.7633 2.2905 0.0000 35438.6218 -52825.9250 310.4912 -88264.5468 -52636.2648 310.4466 -12426.3734 -42.8048 455675.1368 11.5511 9.8931 SMD 1508300 -17.4802 -6.43119 -9.94354 0 -0 82.8662 PRESSURE: 1508300 -11991.5 -410.462 215.937 -410.462 -11421.4 41.0415 231.309 25.495 -13569.3 GPRESSURE: 1508300 565.706 -174.538 -23.7049 -290.981 718.348 44.4648 -93.9324 -21.8161 -1287.77 PRESSAVG: 1508300 475.562 -158.889 94.3232 -158.889 659.908 -7.56875 105.823 -22.9645 -1168.71 GPRESSAVG: 1508300 473.208 -148.073 100.44 -163.919 660.631 -6.16236 96.0133 -38.4639 -1157.49 ENERGY: 1508300 6464.8126 12260.1597 5038.4724 242.5519 -113523.4029 1275.0365 2.5866 0.0000 35336.1482 -52903.6350 309.5934 -88239.7832 -52723.5970 310.0567 -12327.4078 -1.2385 454080.5490 -11.0786 -7.8830 SMD 1508400 -17.8028 -6.46074 -10.2233 0 -0 179.694 PRESSURE: 1508400 -11929.2 148.894 -45.3331 148.894 -10969.1 -1.78315 -28.5585 -19.182 -13335.2 GPRESSURE: 1508400 786.623 33.2351 -101.12 135.402 1057.98 116.257 -108.354 -214.977 -1411.8 PRESSAVG: 1508400 481.589 -86.7243 82.8456 -86.7243 802.716 -53.4129 100.375 -67.708 -1224.32 GPRESSAVG: 1508400 480.906 -96.9061 96.9248 -81.8916 799.633 -58.8893 101.664 -58.081 -1225.94 ENERGY: 1508400 6455.9814 12194.5006 5069.6694 249.2405 -113487.8862 1289.9074 2.5384 0.0000 35392.5244 -52833.5241 310.0873 -88226.0485 -52647.4123 310.4685 -12077.8320 144.2657 454533.9031 19.9966 18.1981 SMD 1508500 -17.9831 -6.75299 -10.3519 0 -0 224.046 PRESSURE: 1508500 -12539.7 78.8363 -94.695 78.8363 -11483.3 -5.5249 -89.7597 -19.0554 -12836.3 GPRESSURE: 1508500 98.6031 -100.19 -201.463 -163.183 630.563 207.665 -208.069 25.349 -1099.17 PRESSAVG: 1508500 483.112 -134.266 -97.9741 -134.266 636.729 43.2239 -84.9123 29.1978 -1148.95 GPRESSAVG: 1508500 479.407 -123.468 -104.973 -139.283 638.931 45.0676 -73.243 29.781 -1150.33 ENERGY: 1508500 6488.2352 12428.2612 5020.4382 240.3808 -113372.0641 1122.1467 0.9245 0.0000 35233.9714 -52837.7061 308.6981 -88071.6775 -52648.4820 310.4918 -12286.4314 -123.3335 455382.4547 -9.7019 -10.6635 SMD 1508600 -17.4885 -6.63979 -9.94304 0 -0 81.6509 PRESSURE: 1508600 -12032.4 361.774 28.4711 361.774 -11773.1 -44.0657 40.1912 -55.4568 -13291.3 GPRESSURE: 1508600 343.786 242.711 46.9574 156.438 325.498 -33.0482 -21.1472 -42.6619 -1133.87 PRESSAVG: 1508600 408.812 -107.097 -35.1403 -107.097 657.199 23.2659 -29.2719 10.8371 -1111.09 GPRESSAVG: 1508600 407.809 -121.285 -42.0708 -99.8488 659.238 22.092 -35.6034 18.6995 -1113.73 ENERGY: 1508600 6479.5450 12214.0165 5060.8008 248.0458 -113371.1029 1006.9968 0.8936 0.0000 35495.5584 -52865.2461 310.9900 -88360.8044 -52677.5629 310.7540 -12365.6159 -154.8610 455173.2642 -15.0267 -15.5619 SMD 1508700 -17.3619 -6.58696 -9.35143 0 0 -124.219 PRESSURE: 1508700 -11292.2 -48.77 326.671 -48.77 -11155.9 421.233 339.584 412.094 -12975.1 GPRESSURE: 1508700 971.961 -61.7887 132.457 -158.81 765.72 202.789 335.577 198.707 -1041.91 PRESSAVG: 1508700 488.866 -59.1818 -121.236 -59.1818 751.654 73.166 -109.376 62.9071 -1242.88 GPRESSAVG: 1508700 488.017 -51.4093 -111.768 -64.6217 752.453 79.3605 -117.938 54.6894 -1240.95 ENERGY: 1508700 6362.8942 12242.4596 5089.7558 249.3967 -113076.3257 917.6090 0.8770 0.0000 35238.8811 -52974.4522 308.7412 -88213.3334 -52787.0475 309.6670 -11807.7258 231.9236 454277.6820 -0.7857 -0.1609 SMD 1508800 -17.085 -6.50992 -9.33473 0 0 -130.367 PRESSURE: 1508800 -11950.3 -175.383 184.514 -175.383 -12047.1 41.3966 198.129 25.4559 -14098.8 GPRESSURE: 1508800 606.368 -69.9071 37.7532 -78.3181 207.977 122.135 11.2309 109.37 -1674.24 PRESSAVG: 1508800 547.114 -103.053 -12.383 -103.053 699.746 19.8837 1.8298 4.59965 -1227.01 GPRESSAVG: 1508800 546.209 -104.412 -15.5566 -96.431 703.184 14.3909 15.1932 6.68288 -1227.39 ENERGY: 1508800 6536.1378 12189.2449 5032.4657 250.6468 -113188.8648 983.5453 1.0090 0.0000 35356.7073 -52839.1080 309.7735 -88195.8153 -52654.7969 309.3975 -12698.7318 -286.6321 455051.3872 6.6151 7.3341 SMD 1508900 -16.7609 -6.81757 -10.0091 0 -0 103.548 PRESSURE: 1508900 -11715.9 399.342 150.357 399.342 -11931.3 -20.1144 158.05 -40.8801 -13217.3 GPRESSURE: 1508900 677.047 137.762 -39.5423 220.661 595.914 48.6335 -54.6327 -92.0982 -848.394 PRESSAVG: 1508900 549.708 -55.3497 -18.6083 -55.3497 740.402 94.667 -7.46064 73.7322 -1189.16 GPRESSAVG: 1508900 555.345 -58.0895 -22.9583 -73.7639 747.173 92.4236 -19.5302 65.87 -1191.59 ENERGY: 1508900 6443.1564 12470.9718 5001.1906 247.3853 -113629.3519 1361.8073 1.5423 0.0000 35234.4489 -52868.8492 308.7023 -88103.2981 -52684.4815 310.3119 -12288.1574 141.5222 454817.0558 33.6504 36.9753 SMD 1509000 -16.8118 -6.67745 -10.111 0 -0 138.599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1509000 -12317.9 -18.7094 -127.51 -18.7094 -11839.8 -175.661 -117.297 -188.717 -13710.5 GPRESSURE: 1509000 -17.4346 138.73 9.60481 140.376 582.316 -296.407 19.2331 -194.146 -1591.23 PRESSAVG: 1509000 569.184 -6.06848 -8.6703 -6.06848 602.763 46.6891 -0.821328 30.8628 -1193.87 GPRESSAVG: 1509000 562.092 -5.24685 -3.54936 4.35313 595.66 58.4303 5.25639 32.3265 -1187.89 TIMING: 1509000 CPU: 5724.96, 0.0229613/step Wall: 5724.96, 0.0229613/step, 36.6743 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1509000 6444.4147 12292.8546 5024.3059 262.2674 -113433.8902 1095.2607 1.8663 0.0000 35453.7358 -52859.1848 310.6236 -88312.9206 -52672.2203 310.8614 -12622.7307 -342.1158 455467.1972 -7.3091 -10.0449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1509000 WRITING COORDINATES TO DCD FILE AT STEP 1509000 WRITING COORDINATES TO RESTART FILE AT STEP 1509000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1509000 FINISHED WRITING RESTART VELOCITIES SMD 1509100 -16.9953 -6.5557 -9.80792 0 -0 32.9741 PRESSURE: 1509100 -12089.4 -220.845 -258.254 -220.845 -11922.9 -54.9827 -249.542 -63.2065 -13456.2 GPRESSURE: 1509100 326.485 37.58 83.0323 -56.7607 478.279 3.85128 -87.9369 99.2049 -1417.52 PRESSAVG: 1509100 479.561 -53.9297 -27.8389 -53.9297 642.127 20.7355 -18.5265 9.5853 -1046.75 GPRESSAVG: 1509100 481.775 -44.412 -22.3897 -58.519 636.071 17.7703 -15.847 13.4645 -1052.07 ENERGY: 1509100 6398.5644 12263.0327 4954.3375 238.0163 -113396.9184 985.1960 1.1987 0.0000 35674.2169 -52882.3559 312.5553 -88556.5728 -52698.2458 311.0478 -12489.5379 -204.2530 454974.8309 24.9803 21.9247 SMD 1509200 -17.149 -6.29823 -9.87448 0 -0 55.7506 PRESSURE: 1509200 -11821.3 -446.415 -84.3083 -446.415 -11136.1 64.4279 -80.9968 47.8535 -12941.9 GPRESSURE: 1509200 485.948 -189.323 84.3942 -152.338 865.176 66.9788 105.009 -15.2886 -967.21 PRESSAVG: 1509200 473.481 -2.55845 -33.1994 -2.55845 743.13 -4.55401 -26.2179 -21.0442 -1141.6 GPRESSAVG: 1509200 483.8 -12.6134 -43.5022 3.73292 744.253 -7.96753 -24.1712 -12.6608 -1144.22 ENERGY: 1509200 6317.4730 12340.9572 5009.7748 255.9495 -113488.2552 1191.7334 0.9426 0.0000 35554.1237 -52817.3011 311.5031 -88371.4248 -52627.1137 311.2610 -11966.4327 127.9715 453926.6649 25.0050 27.9429 SMD 1509300 -17.2494 -5.92854 -10.2392 0 -0 182.098 PRESSURE: 1509300 -11656.9 -170.152 -449.143 -170.152 -11350.6 -221.085 -456.428 -230.758 -13202.2 GPRESSURE: 1509300 785.648 -172.387 -15.2849 -122.471 733.421 -82.6701 -122.575 -10.0999 -1152.38 PRESSAVG: 1509300 503.765 11.868 -6.0848 11.868 563.496 17.5673 -11.3559 3.28443 -1060.39 GPRESSAVG: 1509300 502.797 0.390909 8.57843 11.333 567.333 10.7949 -6.66001 1.93468 -1062.52 ENERGY: 1509300 6290.6931 12341.9990 4946.2025 253.2103 -113397.6226 1236.9420 1.4285 0.0000 35519.7902 -52807.3571 311.2023 -88327.1472 -52617.0115 310.7918 -12069.8977 122.2301 454900.6217 2.2900 2.5377 SMD 1509400 -17.4098 -6.20061 -10.0451 0 -0 114.345 PRESSURE: 1509400 -11844.3 44.1393 -457.522 44.1393 -12144.8 -167.1 -459.327 -175.059 -13587.9 GPRESSURE: 1509400 877.348 28.9885 -42.5701 156.147 197.222 -189.992 -334.073 -102.688 -1219.33 PRESSAVG: 1509400 562.388 -77.1692 -13.6546 -77.1692 491.739 117.492 -17.5299 111.187 -1082.86 GPRESSAVG: 1509400 556.736 -70.8287 -19.0959 -72.8904 492.227 132.59 -33.6551 101.94 -1077.56 ENERGY: 1509400 6476.4880 12371.9168 5052.1336 256.5185 -113470.1402 1139.2621 0.8134 0.0000 35423.3229 -52749.6848 310.3571 -88173.0078 -52566.8748 310.9095 -12525.6753 -48.2542 455374.6391 -9.5775 -9.5328 SMD 1509500 -16.9117 -6.56989 -10.4134 0 -0 241.939 PRESSURE: 1509500 -12104.8 -79.9538 -293.845 -79.9538 -11605.8 72.432 -299.998 69.4653 -13779.7 GPRESSURE: 1509500 444.827 -71.2071 -170.107 -218.033 445.356 126.401 -237.981 134.905 -1620.27 PRESSAVG: 1509500 659.455 -50.2824 -32.9093 -50.2824 571.059 -37.7582 -36.1146 -42.9711 -1188.07 GPRESSAVG: 1509500 658.905 -45.8353 -30.0789 -62.8675 568.237 -47.9368 -43.8744 -46.6091 -1190.11 ENERGY: 1509500 6446.7612 12418.6604 5030.9994 258.8777 -113613.5508 1266.8695 0.6811 0.0000 35415.3441 -52775.3573 310.2872 -88190.7015 -52584.3446 311.1510 -12496.7575 -243.3625 455336.2483 14.1497 12.3448 SMD 1509600 -16.6012 -7.01568 -9.95809 0 -0 83.4056 PRESSURE: 1509600 -11899.4 162.118 -210.267 162.118 -11768.7 -56.2183 -216.211 -72.2839 -13219.1 GPRESSURE: 1509600 458.742 57.3702 -102.65 139.357 254.446 84.5363 -137.953 180.277 -1176.78 PRESSAVG: 1509600 594.151 -60.1441 -0.574915 -60.1441 584.549 47.5753 -6.1353 35.973 -1272.58 GPRESSAVG: 1509600 589.283 -61.1947 -11.6076 -57.4213 585.58 62.43 3.01902 40.9935 -1268.14 ENERGY: 1509600 6545.7280 12179.5575 5012.3244 268.5620 -113417.3591 1212.5372 0.9871 0.0000 35431.2951 -52766.3679 310.4270 -88197.6630 -52586.4451 311.1671 -12295.7257 -154.5307 455680.9843 -31.2930 -31.0913 SMD 1509700 -16.4904 -7.14033 -9.58629 0 0 -46.1031 PRESSURE: 1509700 -11347 -177.928 -169.846 -177.928 -11318.8 113.98 -160.446 106.594 -13046.5 GPRESSURE: 1509700 963.428 -268.543 114.834 -145.365 612.604 221.294 -125.156 -35.7499 -1076.43 PRESSAVG: 1509700 616.839 -73.1968 -107.772 -73.1968 522.772 -69.5659 -103.635 -84.0217 -1094.14 GPRESSAVG: 1509700 623.509 -72.445 -95.7077 -69.2539 533.499 -87.7432 -104.772 -77.2335 -1094.3 ENERGY: 1509700 6486.8211 12193.3608 5002.5600 253.2613 -113373.5280 1197.1877 0.6195 0.0000 35421.7245 -52817.9930 310.3431 -88239.7175 -52630.8673 310.2601 -11904.1133 166.5337 455548.6049 15.1578 20.9034 SMD 1509800 -17.6683 -6.58027 -9.57358 0 0 -50.8668 PRESSURE: 1509800 -11851.8 -212.73 -26.0949 -212.73 -11365.3 383.799 -13.0676 383.182 -13320.1 GPRESSURE: 1509800 288.084 -232.322 201.925 -337.451 517.313 257.715 73.1174 96.1248 -1483.72 PRESSAVG: 1509800 607.616 -157.146 78.0381 -157.146 598.936 31.6517 90.2495 28.7799 -1198.43 GPRESSAVG: 1509800 614.705 -151.812 78.3004 -161.095 588.877 45.7083 84.5361 22.6563 -1203.08 ENERGY: 1509800 6389.2406 12356.2596 5039.6080 246.0259 -113432.1944 1260.2263 1.6782 0.0000 35357.6354 -52781.5203 309.7816 -88139.1558 -52592.7192 310.8949 -12179.0495 -226.1068 456079.7273 2.7060 0.1659 SMD 1509900 -17.4234 -6.46534 -9.85679 0 -0 47.174 PRESSURE: 1509900 -11365.3 -90.5105 1.21944 -90.5105 -11232.2 -112.657 18.6037 -112.087 -12835.6 GPRESSURE: 1509900 933.222 -125.91 -173.005 -86.5132 896.912 -13.0203 24.5671 -109.653 -927.572 PRESSAVG: 1509900 577.135 -114.488 45.4273 -114.488 579.193 35.9815 61.1213 38.0349 -1149.33 GPRESSAVG: 1509900 573.222 -110.405 42.3305 -110.287 584.693 30.8139 53.5359 40.9109 -1150.98 ENERGY: 1509900 6450.0088 12304.7149 4982.0025 229.5929 -113353.8317 1274.4265 1.4302 0.0000 35298.2304 -52813.4254 309.2611 -88111.6559 -52635.8528 310.4848 -11811.0470 300.8537 456395.4965 2.3330 2.3128 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1510000 -16.8245 -6.82222 -10.0264 0 -0 105.747 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1510000 -11910.9 -53.6347 -70.0651 -53.6347 -11448.3 -22.0208 -61.818 -17.903 -13262 GPRESSURE: 1510000 470.022 -246.284 43.2819 28.6206 634.473 20.6124 -19.7428 -20.9046 -1094.78 PRESSAVG: 1510000 532.255 -116.44 -65.3079 -116.44 685.1 29.6036 -55.086 32.6247 -1288.64 GPRESSAVG: 1510000 537.079 -119.123 -72.6018 -107.567 679.192 27.7618 -47.6775 27.5876 -1281.42 TIMING: 1510000 CPU: 5747.9, 0.0229329/step Wall: 5747.9, 0.0229329/step, 36.6226 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510000 6485.1845 12327.0682 5037.6016 241.0905 -113487.2003 1415.1181 2.2426 0.0000 35189.2640 -52789.6308 308.3064 -87978.8948 -52608.1176 310.0386 -12207.0807 3.2386 456275.3050 -23.7614 -21.7175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1510000 WRITING COORDINATES TO DCD FILE AT STEP 1510000 WRITING COORDINATES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART VELOCITIES SMD 1510100 -16.7942 -6.58842 -9.67193 0 0 -17.7417 PRESSURE: 1510100 -11662.2 96.5732 -181.189 96.5732 -12172.3 -216.513 -176.172 -200.519 -13374.3 GPRESSURE: 1510100 684.056 -9.67041 -93.5491 113.836 472.626 -64.289 -98.0446 -66.8377 -1157.26 PRESSAVG: 1510100 673.629 -58.4631 -104.927 -58.4631 601.223 9.88301 -100.333 20.7078 -1111.11 GPRESSAVG: 1510100 673.95 -57.538 -105.995 -61.5863 602.81 19.8342 -101.87 24.4691 -1115.02 ENERGY: 1510100 6328.7437 12221.3650 4977.4241 238.8811 -113368.8560 1236.1831 1.4993 0.0000 35565.2187 -52799.5409 311.6003 -88364.7596 -52606.3506 309.8610 -12402.9544 -0.1916 456803.9123 54.5807 53.9149 SMD 1510200 -16.5608 -6.771 -9.6334 0 0 -31.4741 PRESSURE: 1510200 -12034 -147.583 -326.165 -147.583 -12119.5 52.4344 -332.048 41.0019 -13550.8 GPRESSURE: 1510200 301.054 -15.4568 -305.327 -147.244 120.11 207.342 -133.159 131.116 -1489.56 PRESSAVG: 1510200 592.792 -77.5092 -39.9329 -77.5092 562.253 -66.1577 -36.2543 -62.5526 -1182.95 GPRESSAVG: 1510200 586.567 -74.2017 -38.2628 -80.6821 565.89 -76.3308 -20.0612 -58.5595 -1184.81 ENERGY: 1510200 6385.6823 12349.1285 4968.2194 245.2633 -113249.0807 1091.3970 0.8716 0.0000 35376.4866 -52832.0319 309.9468 -88208.5185 -52642.9959 309.9808 -12568.1042 -356.1324 456597.9239 -9.3004 -10.7825 SMD 1510300 -16.5481 -6.94832 -9.83232 0 -0 37.2819 PRESSURE: 1510300 -12122.1 -468.244 -152.957 -468.244 -11999 82.3398 -158.332 72.7854 -13775.8 GPRESSURE: 1510300 252.853 -260.501 -220.327 -292.76 249.105 -72.1612 -8.03935 138.987 -1336.98 PRESSAVG: 1510300 641.007 -20.2767 -1.8626 -20.2767 515.813 86.4199 -11.4701 77.4231 -1155.7 GPRESSAVG: 1510300 634.619 -20.248 3.83131 -14.0532 507.37 84.2562 -10.4735 70.2558 -1148.14 ENERGY: 1510300 6431.2487 12183.6664 5040.2666 240.6489 -113022.9248 866.7053 1.1409 0.0000 35447.3641 -52811.8839 310.5678 -88259.2479 -52632.0815 310.1614 -12632.2960 -278.3407 456538.8315 0.3746 -2.0511 SMD 1510400 -16.9384 -6.79951 -9.97354 0 -0 85.9955 PRESSURE: 1510400 -12033.9 -383.954 -62.1398 -383.954 -11809.4 20.9448 -67.3468 8.90139 -13162.8 GPRESSURE: 1510400 687.603 -267.476 146.129 -256.086 593.55 41.6652 80.0527 99.951 -767.718 PRESSAVG: 1510400 555.508 -53.5441 -63.8048 -53.5441 506.537 -44.8939 -66.9814 -58.756 -1083.26 GPRESSAVG: 1510400 562.377 -70.2478 -68.9171 -47.0307 504.534 -46.3403 -77.4001 -58.8377 -1088.41 ENERGY: 1510400 6458.0156 12321.1232 5058.4571 252.1489 -113777.5322 1493.7336 1.3282 0.0000 35261.9347 -52930.7908 308.9431 -88192.7255 -52750.5436 310.1979 -12335.3571 171.1449 454648.9692 -7.0709 -7.1659 SMD 1510500 -17.0188 -6.48269 -9.9324 0 -0 71.3542 PRESSURE: 1510500 -11981.2 -117.126 -330.717 -117.126 -11631.9 -250.459 -332.916 -264.585 -13048.3 GPRESSURE: 1510500 189.308 -154.752 -353.216 -207.276 353.263 -191.857 -368.57 -100.651 -1070.09 PRESSAVG: 1510500 537.578 -109.414 -42.8614 -109.414 658.761 -121.551 -48.2116 -132.949 -1178.96 GPRESSAVG: 1510500 529.798 -110.064 -44.4543 -126.75 655.89 -127.119 -42.5199 -124.962 -1187.69 ENERGY: 1510500 6303.1205 12319.0211 5058.3730 232.0152 -113333.9359 964.0272 1.3196 0.0000 35514.9189 -52941.1404 311.1596 -88456.0593 -52751.0281 309.9537 -12220.4953 -175.8403 454832.6418 5.7924 -0.6680 SMD 1510600 -16.7774 -6.76597 -10.0569 0 -0 114.269 PRESSURE: 1510600 -12064.2 155.43 -180.348 155.43 -11127.5 -570.507 -186.294 -571.134 -13490.7 GPRESSURE: 1510600 199.438 -39.9393 -189.984 79.4325 663.511 -301.931 -209.715 -340.001 -1418.48 PRESSAVG: 1510600 525.658 23.6546 -112.09 23.6546 545.051 -145.41 -113.072 -150.378 -1069.23 GPRESSAVG: 1510600 531.802 30.0389 -117.515 24.0084 542.527 -138.26 -121.153 -151.796 -1066.29 ENERGY: 1510600 6349.1320 12200.6814 5023.9787 244.8196 -113108.3033 1018.1495 0.3203 0.0000 35343.1954 -52928.0265 309.6551 -88271.2218 -52737.1397 309.5853 -12227.4577 -185.1768 455309.8888 0.4941 2.6789 SMD 1510700 -16.7179 -6.69625 -10.1229 0 -0 136.855 PRESSURE: 1510700 -11445 189.625 -290.43 189.625 -10397.9 -53.2615 -294.662 -65.9934 -13610.8 GPRESSURE: 1510700 877.864 93.1419 -209.261 114.736 1204.86 -135.786 -30.789 -213.966 -1374.51 PRESSAVG: 1510700 402.679 27.7141 -117.529 27.7141 774.122 -26.314 -122.65 -34.9536 -1250.67 GPRESSAVG: 1510700 410.874 26.6151 -109.621 29.1412 780.702 -21.2464 -122.898 -37.3378 -1243.63 ENERGY: 1510700 6425.1196 12269.2454 5081.3654 248.0701 -113652.7699 1392.5773 1.3311 0.0000 35306.8319 -52928.2291 309.3365 -88235.0611 -52741.6361 310.5991 -11817.9001 236.0707 455374.8650 -24.6226 -17.3497 SMD 1510800 -16.8159 -6.30734 -9.94655 0 -0 75.2295 PRESSURE: 1510800 -11440.3 353.295 396.819 353.295 -11361.7 -636.34 398.627 -656.161 -13072.7 GPRESSURE: 1510800 894.147 264.28 198.169 101.034 808.382 -409.021 272.196 -430.535 -1048.65 PRESSAVG: 1510800 494.737 7.61718 -52.7326 7.61718 645.531 -52.2543 -53.7162 -67.8408 -1199.7 GPRESSAVG: 1510800 491.929 3.16704 -50.6372 -0.722056 647.864 -52.8305 -53.7373 -65.6712 -1202.72 ENERGY: 1510800 6341.5471 12304.4877 5015.6251 246.8178 -113559.8296 1285.7755 2.5256 0.0000 35449.4315 -52913.6192 310.5859 -88363.0507 -52723.0706 309.3001 -11958.2352 217.9602 455213.6498 -19.8108 -20.9766 SMD 1510900 -17.2007 -6.57282 -9.78493 0 -0 18.7362 PRESSURE: 1510900 -12583.6 227.725 20.5585 227.725 -11724.7 -370.322 21.7266 -382.396 -13730 GPRESSURE: 1510900 -30.4058 274.56 61.4954 154.346 520.615 -66.6907 -40.7928 -28.306 -1330.69 PRESSAVG: 1510900 460.626 -46.6677 -86.3127 -46.6677 603.958 8.74082 -84.2372 -7.87953 -1004.99 GPRESSAVG: 1510900 450.511 -45.5239 -78.0176 -41.9816 616.751 10.8609 -87.284 -3.69312 -1010.3 ENERGY: 1510900 6425.4246 12211.3122 5053.8166 251.9497 -113331.2007 1178.9294 2.1553 0.0000 35317.9640 -52889.6489 309.4340 -88207.6129 -52705.7387 309.8072 -12679.4367 -280.1611 454748.4398 19.8639 18.9863 SMD 1511000 -16.6015 -6.58945 -9.96864 0 -0 82.2073 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1511000 -11574.8 -130.955 -346.94 -130.955 -11426.9 -244.292 -354.662 -248.065 -12903.9 GPRESSURE: 1511000 866.41 -179.479 -106.883 56.1519 804.709 -205.268 -137.857 -234.915 -877.351 PRESSAVG: 1511000 644.177 -49.0858 -66.1869 -49.0858 532.656 16.5673 -70.6621 5.94147 -1202 GPRESSAVG: 1511000 646.548 -44.2732 -80.2037 -35.7282 529.94 9.54645 -55.1975 6.54591 -1194.55 TIMING: 1511000 CPU: 5770.81, 0.0229126/step Wall: 5770.81, 0.0229126/step, 36.5838 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1511000 6465.8275 12506.1782 5090.0722 259.6263 -113583.9019 1318.6943 2.3432 0.0000 35009.8565 -52931.3037 306.7346 -87941.1602 -52748.5549 309.5179 -11968.5177 264.5890 454594.9598 -8.3876 -6.0206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1511000 WRITING COORDINATES TO DCD FILE AT STEP 1511000 WRITING COORDINATES TO RESTART FILE AT STEP 1511000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1511000 FINISHED WRITING RESTART VELOCITIES SMD 1511100 -16.3331 -6.70634 -10.2055 0 -0 164.154 PRESSURE: 1511100 -11465.2 -192.476 -228.497 -192.476 -11359.5 133.837 -231.913 135.209 -13353.9 GPRESSURE: 1511100 514.78 -219.105 60.2816 -14.6057 618.752 103.962 25.5127 36.6993 -1487.72 PRESSAVG: 1511100 657.679 -53.7663 -41.0822 -53.7663 546.432 84.5715 -45.7203 84.1839 -1160.36 GPRESSAVG: 1511100 655.968 -41.7039 -38.1106 -77.7467 540.47 88.089 -52.3348 68.4238 -1176.95 ENERGY: 1511100 6352.0915 12327.4574 5063.3753 246.0248 -113321.6077 1021.5748 1.6249 0.0000 35371.2156 -52938.2434 309.9006 -88309.4590 -52749.6250 309.6794 -12059.5585 -118.0629 455637.2961 14.5849 6.4952 SMD 1511200 -16.6533 -7.02239 -10.2564 0 -0 181.476 PRESSURE: 1511200 -11499.6 -281.912 -425.463 -281.912 -11889.5 -51.1778 -429.254 -57.5744 -13292.3 GPRESSURE: 1511200 712.659 -68.0788 -198.43 -114.243 459.667 -80.9214 -232.871 -76.7436 -1198.77 PRESSAVG: 1511200 568.906 -7.86036 -13.9905 -7.86036 563.05 65.5193 -17.3317 61.118 -1124.68 GPRESSAVG: 1511200 572.644 -13.8689 -9.7624 9.99792 564.809 66.3998 -18.3538 65.381 -1118.03 ENERGY: 1511200 6360.8474 12331.4376 4989.3224 250.2075 -113608.7121 1275.6083 0.9187 0.0000 35465.7785 -52934.5917 310.7291 -88400.3702 -52743.8466 310.1878 -12227.1077 -8.8147 455676.6229 2.4245 6.4736 LDB: ============= START OF LOAD BALANCING ============== 5783.01 LDB: ============== END OF LOAD BALANCING =============== 5783.01 SMD 1511300 -17.0758 -6.49531 -10.0995 0 -0 126.612 PRESSURE: 1511300 -12036.3 -273.059 45.3737 -273.059 -11615.3 224.175 41.7108 207.288 -13042.5 GPRESSURE: 1511300 207.379 -72.8109 53.4791 -176.09 444.007 190.53 -2.66528 -40.1048 -1139.04 PRESSAVG: 1511300 533.556 -30.3638 -16.4435 -30.3638 476.627 156.328 -19.6042 144.284 -1033.37 GPRESSAVG: 1511300 539.091 -42.0009 -21.3733 -29.9222 472.619 153.448 -25.548 146.497 -1030.53 ENERGY: 1511300 6382.8480 12288.7267 5070.1135 250.9881 -113252.3263 976.0468 2.1243 0.0000 35352.2421 -52929.2368 309.7344 -88281.4789 -52743.9774 310.2712 -12231.3895 -162.5514 456142.3893 -7.7275 -6.2737 LDB: ============= START OF LOAD BALANCING ============== 5785.28 LDB: TIME 5785.29 LOAD: AVG 1.50836 MAX 1.54954 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22696 LDB: TIME 5785.29 LOAD: AVG 1.50836 MAX 1.54954 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22696 LDB: ============== END OF LOAD BALANCING =============== 5785.29 SMD 1511400 -17.3435 -6.53512 -10.5601 0 -0 286.283 PRESSURE: 1511400 -11133.2 -75.1795 52.4338 -75.1795 -11028.7 386.381 43.6444 383.468 -13044 GPRESSURE: 1511400 1250.34 46.8083 47.7715 -48.633 912.672 262.832 197.024 -27.7542 -1006.9 PRESSAVG: 1511400 583.78 26.6051 20.4544 26.6051 577.745 59.3121 14.0812 46.1958 -1209.14 GPRESSAVG: 1511400 569.078 34.1278 19.4614 22.2074 576.555 55.3059 22.7434 44.6632 -1201 ENERGY: 1511400 6379.2340 12277.6925 5054.5159 248.8500 -113389.5145 1156.6708 1.4785 0.0000 35298.1792 -52972.8935 309.2607 -88271.0727 -52787.8627 309.9838 -11735.2877 385.3728 454689.6133 -15.8723 -18.4542 SMD 1511500 -17.0107 -6.73054 -9.84231 0 -0 36.5851 PRESSURE: 1511500 -11818.8 -326.466 -318.497 -326.466 -11991.5 283.194 -320.774 279.987 -13675.8 GPRESSURE: 1511500 632.484 -303.772 -292.877 -235.531 352.804 239.688 -120.911 115.412 -1449.98 PRESSAVG: 1511500 562.891 2.67987 -124.006 2.67987 591.777 67.189 -132.921 63.2317 -1140.31 GPRESSAVG: 1511500 573.418 0.330864 -113.781 0.665474 595.487 73.7038 -131.145 59.0175 -1140.24 ENERGY: 1511500 6359.2925 12242.0807 5017.6358 261.3397 -113387.1840 1094.7602 1.8355 0.0000 35307.7985 -53102.4410 309.3450 -88410.2395 -52912.6279 310.1958 -12495.3706 -154.8972 454713.6944 4.7870 9.5539 SMD 1511600 -16.484 -7.20257 -9.28978 0 0 -155.709 PRESSURE: 1511600 -11739.9 -10.3615 70.0455 -10.3615 -11941 190.591 75.9021 187.13 -13358.3 GPRESSURE: 1511600 708.072 -108.28 36.5074 -43.4971 403.358 65.7302 170.257 132.771 -1181.31 PRESSAVG: 1511600 682.898 -3.03793 -49.8083 -3.03793 554.224 75.9017 -48.4356 71.5472 -1190.02 GPRESSAVG: 1511600 682.809 1.95331 -59.1598 -9.12152 548.211 68.5748 -46.1982 89.5781 -1194.31 ENERGY: 1511600 6395.2294 12169.4094 4984.9423 245.1946 -113596.9622 1295.5622 1.1973 0.0000 35410.3702 -53095.0569 310.2436 -88505.4271 -52910.9159 310.2888 -12346.4262 -23.2948 455445.6238 15.7012 12.2354 SMD 1511700 -16.3867 -7.31668 -9.22484 0 0 -178.617 PRESSURE: 1511700 -11333.7 11.8722 178.599 11.8722 -10673.1 272.079 180.582 262.045 -12739.5 GPRESSURE: 1511700 1067.54 52.0487 27.1177 -59.4755 1494.41 286.553 109.612 141.087 -416.877 PRESSAVG: 1511700 612.864 -37.4275 -39.3488 -37.4275 524.674 41.6894 -33.8519 33.2956 -1086.03 GPRESSAVG: 1511700 609.412 -45.4747 -37.5895 -26.5519 527.943 54.0759 -29.361 26.1349 -1088.1 ENERGY: 1511700 6296.6790 12228.4467 5006.8852 240.0257 -113643.3914 1323.8698 1.0374 0.0000 35454.7341 -53091.7136 310.6323 -88546.4477 -52903.8359 308.6677 -11582.1124 715.0265 455027.6658 17.1702 16.4182 SMD 1511800 -16.8117 -7.11045 -9.8723 0 -0 45.9598 PRESSURE: 1511800 -11394.5 -69.6507 208.543 -69.6507 -12549.1 302.185 210.588 292.354 -13753.7 GPRESSURE: 1511800 707.899 -130.914 60.9648 -162.408 -191.207 193.971 146.648 189.754 -1587.23 PRESSAVG: 1511800 779.466 -65.4584 -75.277 -65.4584 407.242 102.607 -73.2635 93.4224 -1139.38 GPRESSAVG: 1511800 771.283 -60.8825 -76.0858 -67.4757 423.612 92.3892 -82.1262 90.531 -1137.54 ENERGY: 1511800 6394.3176 12310.4524 4926.9137 247.1762 -113432.0541 1152.5842 1.0896 0.0000 35215.9049 -53183.6156 308.5399 -88399.5205 -53002.1143 309.3046 -12565.7453 -356.8455 454950.8552 15.7756 19.1188 SMD 1511900 -17.118 -6.57453 -10.5923 0 -0 295.735 PRESSURE: 1511900 -11413.6 248.295 -280.843 248.295 -12052.8 602.216 -289.789 597.837 -13359.1 GPRESSURE: 1511900 819.662 194.423 -221.862 123.932 269.283 232.069 -162.962 447.611 -1278.25 PRESSAVG: 1511900 790.058 28.5964 -45.4354 28.5964 458.206 141.773 -49.5222 133.847 -1187.65 GPRESSAVG: 1511900 796.312 17.6819 -45.3787 23.689 442.066 148.135 -46.613 138.556 -1186.49 ENERGY: 1511900 6379.6285 12368.1810 5012.6434 267.7966 -113484.4348 1133.8542 1.6064 0.0000 35207.8393 -53112.8854 308.4692 -88320.7247 -52926.1507 309.6223 -12275.1853 -63.1019 454331.7566 20.2042 17.2951 SMD 1512000 -17.4318 -5.66746 -10.5384 0 -0 276.678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1512000 -11383.5 -2.35887 -395.118 -2.35887 -11808.5 197.102 -402.249 185.19 -13088.4 GPRESSURE: 1512000 868.193 -43.9154 -237.8 54.0494 586.911 -220.505 -462.098 -16.7482 -988.587 PRESSAVG: 1512000 755.102 68.598 -49.3335 68.598 381.544 80.4852 -55.4661 70.7046 -1154.29 GPRESSAVG: 1512000 753.821 72.3943 -46.2541 84.0956 386.737 69.6994 -57.6675 68.0425 -1164.38 TIMING: 1512000 CPU: 5793.63, 0.0228251/step Wall: 5793.63, 0.0228251/step, 36.4377 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1512000 6410.5066 12218.3014 5017.9648 250.5394 -113724.1081 1358.0125 1.4276 0.0000 35372.6985 -53094.6574 309.9136 -88467.3559 -52909.7338 309.1039 -12093.4532 155.5058 453663.1570 -5.8813 -7.9419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1512000 WRITING COORDINATES TO DCD FILE AT STEP 1512000 WRITING COORDINATES TO RESTART FILE AT STEP 1512000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1512000 FINISHED WRITING RESTART VELOCITIES SMD 1512100 -17.5188 -5.81955 -10.1765 0 -0 150.588 PRESSURE: 1512100 -11440.4 270.072 -45.939 270.072 -12370.8 288.044 -52.965 271.365 -13548 GPRESSURE: 1512100 405.32 290.474 91.5894 276.685 -153.041 34.9639 44.6785 61.0587 -1656.01 PRESSAVG: 1512100 662.172 66.9816 -120.512 66.9816 492.428 134.607 -125.216 120.151 -1125.05 GPRESSAVG: 1512100 660.988 75.1982 -113.191 56.9921 492.403 136.166 -119.86 113.348 -1121.8 ENERGY: 1512100 6399.0948 12231.5422 5055.6194 240.3814 -113341.7512 933.6340 1.7199 0.0000 35400.2489 -53079.5106 310.1550 -88479.7595 -52889.1672 309.7897 -12453.0690 -467.9107 454983.6309 9.8515 10.5316 SMD 1512200 -17.622 -6.37062 -9.46205 0 0 -97.9465 PRESSURE: 1512200 -11576.1 114.455 -157.867 114.455 -11496.8 173.554 -157.093 157.357 -13191.3 GPRESSURE: 1512200 567.776 127.781 -165.147 148.853 498.666 169.81 -193.056 162.392 -1052.94 PRESSAVG: 1512200 701.763 74.3903 -83.3986 74.3903 422.9 95.5395 -85.6784 77.7872 -1141.31 GPRESSAVG: 1512200 699.251 68.6924 -87.0591 76.0625 418.797 96.9385 -97.2046 83.3317 -1139.02 ENERGY: 1512200 6372.4664 12237.7264 5022.1314 264.7920 -113493.2047 1273.1102 0.9099 0.0000 35264.5108 -53057.5575 308.9657 -88322.0683 -52873.9873 309.5694 -12088.0494 4.5010 455253.5657 -5.5503 -6.9910 SMD 1512300 -17.0832 -6.58145 -9.64246 0 0 -35.6229 PRESSURE: 1512300 -11578.4 -195.301 -690.603 -195.301 -12003.5 334.688 -684.337 318.683 -13544.4 GPRESSURE: 1512300 629.414 -164.842 -444.582 -178.841 326.234 226.531 -320.909 295.7 -1586.49 PRESSAVG: 1512300 622.802 18.3389 -147.067 18.3389 639.194 144.326 -142.16 127.402 -1243.97 GPRESSAVG: 1512300 630.86 29.1748 -155.37 11.3166 642.564 147.936 -130.492 128.467 -1242.37 ENERGY: 1512300 6411.6008 12272.0327 5013.7356 245.5437 -113182.7949 1088.2684 1.1766 0.0000 35043.1352 -53107.3018 307.0262 -88150.4370 -52922.0535 308.7470 -12375.4288 -210.2817 455246.3582 6.0099 10.3528 SMD 1512400 -16.9709 -6.73295 -9.7476 0 -0 0.55439 PRESSURE: 1512400 -11315.8 212.724 -547.883 212.724 -10996 382.969 -549.912 374.209 -12847 GPRESSURE: 1512400 1159.64 119.615 -308.399 -49.422 1196.08 243.605 -146.278 172.241 -625.332 PRESSAVG: 1512400 549.018 -36.8554 -187.469 -36.8554 619.969 146.39 -184.445 133.76 -1246.66 GPRESSAVG: 1512400 536.566 -43.5884 -181.612 -30.7409 622.355 155.031 -177.788 122.019 -1239.45 ENERGY: 1512400 6345.7189 12255.5479 4999.4030 264.8785 -113749.3256 1492.0666 1.3627 0.0000 35401.3054 -52989.0426 310.1642 -88390.3480 -52803.2945 309.0674 -11719.5922 576.7974 455412.4310 -25.8920 -26.8424 SMD 1512500 -17.7867 -6.82955 -9.5827 0 0 -57.0758 PRESSURE: 1512500 -11492.5 394.22 69.3919 394.22 -11718.6 133.761 74.3464 115.445 -13097.4 GPRESSURE: 1512500 794.854 277.953 133.786 160.353 578.446 58.7459 -1.59329 95.4708 -1096.78 PRESSAVG: 1512500 695.369 -2.06872 -41.2392 -2.06872 584.01 119.151 -42.0913 107.751 -1364.25 GPRESSAVG: 1512500 713.476 -5.15339 -46.8092 -2.73089 583.366 102.138 -45.4364 128.397 -1374.12 ENERGY: 1512500 6446.8532 12306.8103 5031.3411 255.3263 -113467.7183 1193.1720 2.0256 0.0000 35219.8875 -53012.3023 308.5747 -88232.1898 -52834.5067 309.7850 -12102.8121 92.1735 455653.8159 -28.2897 -25.7605 SMD 1512600 -17.4745 -6.57625 -9.88653 0 -0 48.1236 PRESSURE: 1512600 -11414.1 174.832 -266.353 174.832 -11930.7 132.88 -254.375 113.228 -13627.5 GPRESSURE: 1512600 563.107 -41.0073 -53.8942 53.9796 638.994 327.741 -137.124 71.6418 -1314.61 PRESSAVG: 1512600 670.199 -6.00151 81.6993 -6.00151 500.991 44.5604 90.1268 27.5911 -1149.3 GPRESSAVG: 1512600 662.708 -5.02969 83.1461 -3.31733 498.673 49.2645 85.9327 22.1617 -1141.69 ENERGY: 1512600 6331.2677 12310.3316 5011.5452 252.0953 -113323.4673 1125.2025 2.8724 0.0000 35332.6017 -52957.5510 309.5623 -88290.1527 -52776.8269 309.9531 -12324.0887 -37.5022 454891.6168 7.2962 6.5626 SMD 1512700 -16.9486 -7.02146 -10.5064 0 -0 263.111 PRESSURE: 1512700 -11617.9 48.7376 -404.643 48.7376 -12402.3 266.202 -393.872 233.809 -13343.1 GPRESSURE: 1512700 660.402 -48.1292 -193.71 -127.342 383.793 131.609 -85.7799 178.644 -1014.19 PRESSAVG: 1512700 729.843 -58.3426 -43.2957 -58.3426 590.695 79.6682 -34.3339 53.1599 -1264.77 GPRESSAVG: 1512700 724.141 -51.9808 -27.7683 -65.6585 593.319 84.8881 -34.1117 50.9485 -1271.19 ENERGY: 1512700 6388.3098 12404.8247 5071.3774 268.1355 -113300.9308 998.9570 4.9989 0.0000 35126.2193 -53038.1082 307.7541 -88164.3276 -52852.6694 310.0833 -12454.4418 10.0012 454797.6383 18.5902 15.4241 SMD 1512800 -16.7213 -6.80171 -10.1432 0 -0 136.584 PRESSURE: 1512800 -11734.1 82.6998 67.6771 82.6998 -12237.8 272.625 77.9627 250.128 -13734.3 GPRESSURE: 1512800 505.889 -18.1756 2.97789 -14.6218 297.009 127.612 2.83722 96.2775 -1496.79 PRESSAVG: 1512800 734.933 -31.3655 -35.7276 -31.3655 497.118 4.1516 -24.5318 -25.4019 -1216.69 GPRESSAVG: 1512800 733.24 -43.2702 -55.088 -28.1942 493.22 -6.74747 -28.8018 -30.5972 -1216.37 ENERGY: 1512800 6411.0434 12109.5342 5078.0885 240.2436 -113275.3983 1156.7188 4.4581 0.0000 35256.1704 -53019.1412 308.8926 -88275.3116 -52837.3431 309.1854 -12568.7287 -231.2986 455288.4888 5.1209 3.3644 SMD 1512900 -16.6586 -7.11022 -9.68772 0 0 -21.9842 PRESSURE: 1512900 -11583.4 212.421 239.969 212.421 -11349.8 -85.9499 245.856 -106.5 -13611.3 GPRESSURE: 1512900 669.437 29.8553 292.589 174.959 783.588 63.6719 72.737 29.2845 -1237.13 PRESSAVG: 1512900 591.476 36.5557 17.6972 36.5557 613.375 90.0962 26.3005 68.8999 -1172.01 GPRESSAVG: 1512900 596.154 45.2197 22.7504 40.3606 610.776 98.3338 28.9165 69.076 -1173.24 ENERGY: 1512900 6256.1119 12175.3790 5055.6526 238.6569 -113356.0057 1006.3200 2.7987 0.0000 35552.4389 -53068.6477 311.4884 -88621.0866 -52883.3383 309.7789 -12181.5098 71.9650 454927.3007 10.9482 11.2310 SMD 1513000 -17.0708 -7.29868 -9.25808 0 0 -171.586 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1513000 WRITING COORDINATES TO RESTART FILE AT STEP 1513000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1513000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1513000 -11537.6 -18.093 121.563 -18.093 -11187.8 -265.869 125.357 -282.938 -13856.5 GPRESSURE: 1513000 593.765 -120.195 -207.367 -38.0306 755.766 -201.147 87.0869 -214.354 -1309.64 PRESSAVG: 1513000 648.951 78.4463 -33.9529 78.4463 585.482 95.1667 -25.7896 77.2112 -1261.8 GPRESSAVG: 1513000 645.607 76.549 -27.5206 79.648 583.907 100.989 -33.7356 77.3233 -1256.91 TIMING: 1513000 CPU: 5816.47, 0.0228382/step Wall: 5816.47, 0.0228382/step, 36.4523 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1513000 6266.9745 12332.2830 5045.9351 243.4478 -113141.4978 1174.2092 1.7763 0.0000 35020.6262 -53056.2456 306.8289 -88076.8718 -52863.0990 308.7063 -12193.9652 13.2974 455629.5266 -9.1220 -9.1314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1513000 SMD 1513100 -17.1215 -6.92628 -9.62665 0 0 -43.8917 PRESSURE: 1513100 -10916.9 -130.636 268.696 -130.636 -11970.9 310.994 268.23 299.985 -13012.1 GPRESSURE: 1513100 1166.61 -19.217 7.48888 -139.585 417.085 129.949 174.346 9.81751 -795.685 PRESSAVG: 1513100 784.041 26.4695 -21.673 26.4695 536.262 146.145 -21.5517 132.396 -1302.21 GPRESSAVG: 1513100 785.424 32.9601 -32.5638 18.4867 533.91 129.373 -19.8583 134.206 -1304.2 ENERGY: 1513100 6344.2183 12258.4817 5007.8041 245.1362 -113688.7956 1394.5753 0.7079 0.0000 35391.3590 -53046.5131 310.0771 -88437.8721 -52860.4137 309.0244 -11966.6401 262.6715 455233.1051 6.0326 5.0459 SMD 1513200 -17.1105 -6.29111 -10.0615 0 -0 106.833 PRESSURE: 1513200 -11187.6 107.982 42.3073 107.982 -11670.3 366.782 43.0053 358.679 -13194.5 GPRESSURE: 1513200 832.557 213.372 56.5444 173.046 530.126 170.847 96.1115 83.7718 -1028.18 PRESSAVG: 1513200 835.46 48.7319 65.7262 48.7319 495.866 84.0912 65.4748 72.398 -1285.71 GPRESSAVG: 1513200 839.549 44.4984 73.5737 49.6865 497.161 89.1998 75.0503 77.9093 -1285.36 ENERGY: 1513200 6334.6784 12198.7185 5009.1865 261.3487 -113475.8452 1176.8679 1.2693 0.0000 35429.9738 -53063.8022 310.4154 -88493.7759 -52876.6859 310.5250 -12017.4761 111.5014 455462.3919 15.2040 17.1170 SMD 1513300 -17.4117 -6.03208 -9.96377 0 -0 72.526 PRESSURE: 1513300 -11667 82.3432 506.843 82.3432 -11808.5 -118.05 508.844 -130.576 -13115.7 GPRESSURE: 1513300 571.063 75.9249 324.017 -140.866 685.438 -131.648 359.133 -195.944 -821.489 PRESSAVG: 1513300 748.458 -30.2705 43.7783 -30.2705 529.793 22.3582 46.324 11.6397 -1264.1 GPRESSAVG: 1513300 745.851 -42.0767 39.2461 -29.442 526.357 26.5682 42.6341 11.9622 -1256.38 ENERGY: 1513300 6446.1713 12269.7351 5001.0415 273.5372 -113876.3243 1445.2733 1.4827 0.0000 35365.3878 -53073.6955 309.8495 -88439.0833 -52890.3617 309.5712 -12197.0809 145.0038 454074.8116 4.7160 5.2757 SMD 1513400 -17.7254 -6.27172 -10.079 0 -0 112.192 PRESSURE: 1513400 -12125 -94.8215 14.5035 -94.8215 -11519 379.656 14.5958 377.407 -13635.4 GPRESSURE: 1513400 225.376 -71.5014 74.1433 -203.95 589.176 71.5767 -117.892 237.508 -1389.13 PRESSAVG: 1513400 582.464 31.3913 83.1641 31.3913 583.375 -18.4144 84.9036 -23.8345 -1185.59 GPRESSAVG: 1513400 590.732 36.3322 86.0372 25.8512 579.507 -15.5738 82.6529 -23.8271 -1198.47 ENERGY: 1513400 6340.5733 12258.9074 4941.2257 281.8688 -113455.6943 1211.5326 0.8612 0.0000 35335.7317 -53084.9936 309.5897 -88420.7253 -52892.4357 309.9675 -12426.4380 -191.5257 455409.0286 -6.5850 -9.4085 SMD 1513500 -17.494 -6.33459 -10.0923 0 -0 116.47 PRESSURE: 1513500 -11913.4 89.8856 299.622 89.8856 -11695.4 -262.639 304.712 -258.128 -13499.3 GPRESSURE: 1513500 385.181 -9.21892 216.934 48.0736 309.847 -145.09 114.025 -78.7049 -1297.11 PRESSAVG: 1513500 623.643 66.7127 84.6866 66.7127 605.425 52.0382 87.8016 53.9695 -1250.9 GPRESSAVG: 1513500 613.171 66.9154 92.6622 81.1464 608.589 49.9817 84.2851 57.9697 -1248.52 ENERGY: 1513500 6372.6170 12262.9265 5005.0524 252.0192 -113346.8044 1129.7027 1.2662 0.0000 35354.9462 -52968.2742 309.7580 -88323.2204 -52785.8286 309.4729 -12369.3845 -200.6950 455405.2555 -7.2788 -8.9208 SMD 1513600 -17.0698 -6.48131 -10.039 0 -0 97.6292 PRESSURE: 1513600 -11417 402.642 175.34 402.642 -10926.2 -175.491 178.03 -179.446 -12868 GPRESSURE: 1513600 923.859 249.905 209.086 140.516 849.513 -25.8177 307.651 13.2696 -764.653 PRESSAVG: 1513600 558.299 36.9676 116.001 36.9676 595.233 11.6425 121.489 10.3544 -1159.06 GPRESSAVG: 1513600 563.837 45.0033 101.685 26.6502 590.415 11.3377 127.824 8.45521 -1157.45 ENERGY: 1513600 6403.2587 12164.1894 4981.2924 248.6061 -113538.2581 1293.5781 0.8832 0.0000 35402.3393 -53044.1110 310.1733 -88446.4502 -52858.9866 309.7791 -11737.0948 336.2399 453987.5959 -1.8413 -1.0655 SMD 1513700 -16.9252 -6.69736 -10.2629 0 -0 175.066 PRESSURE: 1513700 -11627.6 200.519 304.161 200.519 -10934.6 -196.119 303.021 -205.639 -13394.3 GPRESSURE: 1513700 633.337 23.1037 222.031 28.4975 638.3 152.057 86.8109 -127.117 -1228.01 PRESSAVG: 1513700 615.623 26.9276 160.237 26.9276 595.409 -5.81048 162.316 -13.6728 -1182.36 GPRESSAVG: 1513700 611.836 18.9101 166.344 24.8954 594.036 -14.4238 159.971 -14.0719 -1171.43 ENERGY: 1513700 6420.4896 12215.3687 4983.4289 260.5709 -113387.7744 1075.3765 0.5522 0.0000 35328.0419 -53103.9458 309.5223 -88431.9876 -52921.2370 309.7180 -11985.4954 14.5421 454387.3660 9.5557 11.4805 SMD 1513800 -17.206 -6.62597 -10.1015 0 -0 118.637 PRESSURE: 1513800 -11785.4 -177.061 -96.5365 -177.061 -11380.3 -301.145 -95.3901 -311.749 -12896.6 GPRESSURE: 1513800 594 -188.339 -66.3443 -120.869 584.034 -69.0059 -90.3316 -193.844 -1032.4 PRESSAVG: 1513800 551.36 16.838 51.2029 16.838 572.749 -53.6048 51.3434 -61.9001 -1194.03 GPRESSAVG: 1513800 559.203 15.6784 53.3276 18.6648 585.821 -38.3464 56.9625 -58.9054 -1203.11 ENERGY: 1513800 6391.6670 12217.0994 4986.3818 240.5274 -113508.0504 1268.7602 0.9458 0.0000 35268.5134 -53134.1554 309.0008 -88402.6688 -52946.4887 309.2487 -12020.7614 48.5457 454472.2532 -23.3076 -19.3624 SMD 1513900 -17.6386 -6.41273 -9.8969 0 -0 47.2106 PRESSURE: 1513900 -11799 82.0763 -207.062 82.0763 -11827.5 166.118 -202.947 165.8 -13621.1 GPRESSURE: 1513900 402.017 -16.0606 -131.958 38.8886 389.858 101.08 -17.812 95.5357 -1499.24 PRESSAVG: 1513900 548.43 27.0745 35.9736 27.0745 596.938 35.2007 37.7481 27.1181 -1063.65 GPRESSAVG: 1513900 547.317 31.5811 31.7255 33.6711 596.258 30.5143 32.4973 21.6233 -1061.27 ENERGY: 1513900 6370.9479 12320.3790 4944.5209 257.5879 -113267.7483 965.5723 2.9184 0.0000 35275.7675 -53130.0543 309.0643 -88405.8218 -52940.5897 309.4745 -12415.8806 -235.7874 455283.0168 27.2403 27.4342 SMD 1514000 -17.2896 -6.36454 -9.71731 0 0 -15.5253 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1514000 WRITING COORDINATES TO RESTART FILE AT STEP 1514000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1514000 -11986.2 170.508 294.792 170.508 -12359.8 101.103 306.265 106.187 -13742.7 GPRESSURE: 1514000 197.041 105.106 365.188 131.166 94.2967 136.477 229.83 123.847 -1696.37 PRESSAVG: 1514000 592.341 23.4694 38.258 23.4694 701.405 130.738 42.6429 133.366 -1230.97 GPRESSAVG: 1514000 583.376 21.7353 44.7172 16.0984 704.47 125.463 44.6296 129.328 -1230.2 TIMING: 1514000 CPU: 5839.32, 0.022851/step Wall: 5839.32, 0.022851/step, 36.4664 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1514000 6348.5079 12217.9735 4987.6083 247.4688 -113027.1384 927.0180 1.4930 0.0000 35133.3592 -53163.7098 307.8166 -88297.0689 -52971.9600 308.9885 -12696.2092 -468.3443 454976.2396 20.9248 19.2164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1514000 WRITING VELOCITIES TO RESTART FILE AT STEP 1514000 FINISHED WRITING RESTART VELOCITIES SMD 1514100 -17.1293 -6.55193 -10.0112 0 -0 86.2198 PRESSURE: 1514100 -11696.8 46.1171 192.976 46.1171 -11414.2 324.658 198.653 333.566 -12718.1 GPRESSURE: 1514100 816.106 90.2807 428.657 92.4378 916.018 260.427 147.796 211.189 -493.24 PRESSAVG: 1514100 561.047 38.7249 98.6947 38.7249 559.047 148.907 108.321 158.392 -1163.56 GPRESSAVG: 1514100 566.49 43.0308 86.526 46.199 557.87 151.881 111.017 151.136 -1166.11 ENERGY: 1514100 6429.1910 12246.6853 4961.8316 248.8706 -113558.5375 1177.6905 1.3572 0.0000 35304.8783 -53188.0329 309.3194 -88492.9112 -52994.7770 308.7568 -11943.0162 412.9611 453669.8970 -14.4884 -13.9161 SMD 1514200 -17.0871 -6.19356 -10.463 0 -0 242.844 PRESSURE: 1514200 -11433.5 -61.1066 -177.646 -61.1066 -11478.9 305.198 -180.473 310.222 -13133.4 GPRESSURE: 1514200 883.072 -27.664 -179.519 38.0709 917.891 97.1282 20.5488 234.513 -725.112 PRESSAVG: 1514200 607.601 20.3368 46.4546 20.3368 671.968 133.589 49.8592 141.278 -1226.32 GPRESSAVG: 1514200 608.049 15.9635 63.1359 18.8036 667.981 131.143 41.0364 149.997 -1223.94 ENERGY: 1514200 6422.2015 12171.7221 5028.0749 242.9306 -113848.9864 1453.4960 1.1895 0.0000 35338.4544 -53190.9173 309.6136 -88529.3717 -53007.0088 309.0686 -12015.2300 358.6168 454077.8494 17.7481 17.3626 SMD 1514300 -17.0482 -6.3782 -10.3185 0 -0 192.28 PRESSURE: 1514300 -11200.5 96.7194 -167.955 96.7194 -12165.4 88.4912 -167.3 91.5528 -13768 GPRESSURE: 1514300 614.623 263.639 -124.076 145.57 142.93 178.547 -80.8213 11.768 -1406.56 PRESSAVG: 1514300 691.655 73.4212 -38.8632 73.4212 565.477 115.728 -39.4916 118.758 -1229.42 GPRESSAVG: 1514300 686.739 82.9707 -51.3286 72.3223 561.871 116.499 -37.5855 122.986 -1231.87 ENERGY: 1514300 6375.1079 12325.9366 4980.6755 254.0941 -113266.0852 994.3744 1.7173 0.0000 35194.3109 -53139.8686 308.3507 -88334.1795 -52952.4891 309.1685 -12377.9716 -216.3355 454806.2220 9.2371 5.5808 SMD 1514400 -16.7684 -6.87358 -9.57664 0 0 -65.7844 PRESSURE: 1514400 -11232.2 178.007 -19.7313 178.007 -12046.1 347.278 -9.67179 349.942 -13007.4 GPRESSURE: 1514400 719.582 196.636 -0.203482 288.727 554.334 213.713 114.242 466.035 -923.47 PRESSAVG: 1514400 546.557 76.692 18.4965 76.692 670.161 157.399 22.916 161.61 -1220.81 GPRESSAVG: 1514400 547.24 66.5431 20.0366 75.3155 680.436 164.531 17.501 158.943 -1224.12 ENERGY: 1514400 6392.0219 12274.9680 5001.7314 249.9502 -113668.0698 1267.6463 2.2866 0.0000 35367.1432 -53112.3222 309.8649 -88479.4655 -52926.1450 309.0949 -12095.2447 116.8154 453525.0993 -1.3638 1.1836 SMD 1514500 -16.4324 -7.18693 -9.61563 0 0 -52.5854 PRESSURE: 1514500 -11397.8 159.144 -365.047 159.144 -11806.6 48.3602 -360.151 48.7258 -13503.2 GPRESSURE: 1514500 769.56 214.886 -289.638 170.127 706.055 22.9004 -184.066 -9.24826 -1440.03 PRESSAVG: 1514500 671.066 85.1654 -86.4281 85.1654 572.883 205.229 -77.2641 207.021 -1308.41 GPRESSAVG: 1514500 677.62 83.9095 -76.0057 87.4131 566.447 204.939 -76.2954 204.177 -1311.79 ENERGY: 1514500 6452.4602 12243.2581 4954.8361 268.4753 -113532.9456 1226.2547 1.1211 0.0000 35313.1579 -53073.3822 309.3919 -88386.5401 -52886.8032 309.5340 -12235.8915 11.8601 453865.0559 -21.4873 -22.5755 SMD 1514600 -16.8599 -7.19535 -9.52655 0 0 -83.8785 PRESSURE: 1514600 -11829.8 138.075 -379.084 138.075 -11754.7 202.76 -374.54 202.993 -13046.2 GPRESSURE: 1514600 297.44 153.33 -237.706 194.155 776.756 -7.04234 -107.535 42.2746 -1248.56 PRESSAVG: 1514600 653.749 124.934 -150.157 124.934 594.225 173.196 -143.558 172.196 -1203.16 GPRESSAVG: 1514600 644.126 119.297 -153.351 131.69 595.11 172.554 -132.629 180.651 -1198.44 ENERGY: 1514600 6446.8500 12483.4043 4960.8556 257.1016 -113548.9325 1069.6288 2.2388 0.0000 35310.9135 -53017.9401 309.3723 -88328.8536 -52832.2102 309.8146 -12210.2340 -58.1213 454956.1372 14.9374 13.5997 SMD 1514700 -16.8298 -7.20799 -10.0287 0 -0 90.2237 PRESSURE: 1514700 -11484.4 218.157 -168.427 218.157 -12258 477.526 -159.913 471.947 -13579.4 GPRESSURE: 1514700 685.067 95.6788 101.626 199.225 241.561 421.545 94.3086 188.47 -1343.25 PRESSAVG: 1514700 624.457 32.7887 27.6245 32.7887 604.964 248.009 35.5482 246.066 -1226.28 GPRESSAVG: 1514700 632.928 29.2695 23.6924 29.4986 610.252 246.436 30.0776 233.915 -1231.3 ENERGY: 1514700 6393.9134 12292.2905 5011.0055 261.0857 -113330.7645 1137.4804 2.5862 0.0000 35193.2419 -53039.1609 308.3413 -88232.4028 -52850.2876 309.8167 -12440.5866 -138.8755 455631.7446 1.0464 3.9616 SMD 1514800 -16.8535 -6.85259 -10.6474 0 -0 304.8 PRESSURE: 1514800 -11633.2 -180.845 -89.3583 -180.845 -11750.6 326.199 -86.844 316.514 -13399.4 GPRESSURE: 1514800 540.321 -49.2111 -13.899 50.7734 407.564 172.91 49.368 186.151 -1264.01 PRESSAVG: 1514800 771.005 48.5127 44.6287 48.5127 473.028 181.264 51.3625 172.747 -1307.17 GPRESSAVG: 1514800 764.806 58.413 28.6655 48.2506 477.956 176.833 54.4468 180.609 -1298.03 ENERGY: 1514800 6435.5695 12380.9008 5003.0196 242.2018 -113675.2772 1261.9248 2.1240 0.0000 35281.8780 -53067.6587 309.1179 -88349.5366 -52888.0829 309.1491 -12261.0363 -105.3733 455538.4806 -21.0470 -18.4212 SMD 1514900 -17.2732 -6.31299 -10.4181 0 -0 224.799 PRESSURE: 1514900 -11378.5 41.3363 -254.047 41.3363 -10861 -75.6308 -249.975 -84.9165 -13244.1 GPRESSURE: 1514900 1003.19 30.2216 -193.219 -83.8559 1351.22 -73.6437 -46.4685 -65.2988 -975.452 PRESSAVG: 1514900 604.861 39.0339 -8.59496 39.0339 605.375 158.048 -6.2074 150.571 -1198.4 GPRESSAVG: 1514900 612.483 35.1279 -1.72698 37.518 589.353 162.958 -4.99774 163.804 -1195.25 ENERGY: 1514900 6394.2034 12181.6235 5057.2493 250.5996 -113771.2122 1397.3504 2.7704 0.0000 35386.2946 -53101.1208 310.0327 -88487.4155 -52913.2541 309.2399 -11827.8586 459.6509 455309.4666 3.9466 2.1958 SMD 1515000 -17.0003 -6.46422 -9.60379 0 0 -58.4336 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1515000 -11958.7 486.656 -54.4459 486.656 -11715.2 76.7132 -46.4615 69.5886 -14309.4 GPRESSURE: 1515000 642.245 241.216 21.5834 316.643 584.236 173.626 102.636 -64.2743 -1805.93 PRESSAVG: 1515000 655.818 51.0592 60.5038 51.0592 560.917 31.2763 65.3098 25.4319 -1289.08 GPRESSAVG: 1515000 651.498 58.8106 59.9157 39.2716 571.827 40.4842 67.3341 17.01 -1289.6 TIMING: 1515000 CPU: 5862.15, 0.0228283/step Wall: 5862.15, 0.0228283/step, 36.4239 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1515000 6400.0062 12186.5311 4955.5043 250.0858 -113401.1221 1192.1715 2.6920 0.0000 35236.3777 -53177.7535 308.7192 -88414.1312 -52987.5522 309.6388 -12661.0814 -193.1499 456158.7184 -24.1135 -22.0930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1515000 WRITING COORDINATES TO DCD FILE AT STEP 1515000 WRITING COORDINATES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART VELOCITIES SMD 1515100 -16.8835 -6.93445 -9.32841 0 0 -154.448 PRESSURE: 1515100 -11304 182.466 85.7814 182.466 -12046 64.3435 96.4973 55.1477 -13290.8 GPRESSURE: 1515100 1258.65 103.336 90.1352 185.971 392.662 82.6262 203.877 40.8164 -1035.53 PRESSAVG: 1515100 733.759 168.134 55.1927 168.134 541.168 13.3224 66.4942 2.44154 -1204.41 GPRESSAVG: 1515100 724.312 164.976 61.583 181.335 543.448 12.7736 55.6244 -5.9717 -1210.62 ENERGY: 1515100 6413.2385 12214.6590 4980.9383 264.6817 -113279.4901 1262.1150 2.0872 0.0000 34952.0214 -53189.7490 306.2279 -88141.7705 -53002.8085 307.8083 -12213.6257 205.2590 455530.6970 23.5058 19.0464 SMD 1515200 -16.6129 -6.67064 -9.51741 0 0 -89.1379 PRESSURE: 1515200 -12178.2 -211.454 107.116 -211.454 -11807 100.536 123.636 93.3098 -13459.2 GPRESSURE: 1515200 259.174 -202.156 202.771 32.6996 548.408 228.66 223.808 -82.375 -1263.78 PRESSAVG: 1515200 683.734 66.5505 41.4527 66.5505 478.596 70.7051 54.4484 63.6247 -1153.11 GPRESSAVG: 1515200 682.021 71.0323 40.2285 63.8733 470.945 76.4908 57.3691 69.3106 -1159.63 ENERGY: 1515200 6488.9891 12226.6653 4981.2956 246.4802 -113222.6892 1082.8352 2.4731 0.0000 35080.9131 -53113.0378 307.3571 -88193.9509 -52928.8459 308.6084 -12481.4576 -152.0671 456477.5677 3.0723 -2.2201 LDB: ============= START OF LOAD BALANCING ============== 5874.36 LDB: ============== END OF LOAD BALANCING =============== 5874.36 SMD 1515300 -16.8289 -6.78516 -10.027 0 -0 87.5466 PRESSURE: 1515300 -11524.2 127.484 307.558 127.484 -11727.6 -158.409 315.185 -163.551 -13610.4 GPRESSURE: 1515300 584.903 79.1434 186.309 219.929 457.631 -36.5089 303.684 -107.239 -1542.67 PRESSAVG: 1515300 603.788 -24.3084 38.1032 -24.3084 505.235 50.6846 51.4828 40.9676 -1141.31 GPRESSAVG: 1515300 609.69 -25.5731 40.6206 -24.3299 505.079 42.8908 51.2776 29.4112 -1141.04 ENERGY: 1515300 6431.4388 12294.5896 4985.2114 235.4768 -113445.9979 1245.8455 1.1494 0.0000 35089.5694 -53162.7171 307.4330 -88252.2865 -52975.0279 309.2983 -12287.4172 -166.7139 456084.5158 -10.7619 -8.7562 LDB: ============= START OF LOAD BALANCING ============== 5876.65 LDB: TIME 5876.65 LOAD: AVG 1.51015 MAX 1.56581 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22913 LDB: TIME 5876.65 LOAD: AVG 1.51015 MAX 1.56581 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22913 LDB: ============== END OF LOAD BALANCING =============== 5876.65 SMD 1515400 -17.1912 -6.79548 -10.2582 0 -0 167.5 PRESSURE: 1515400 -11373.9 45.9447 221.14 45.9447 -11930.8 224.694 225.824 218.275 -13473.7 GPRESSURE: 1515400 323.255 -65.1235 -112.817 24.4277 250.564 -90.3896 43.9359 196.438 -1514.85 PRESSAVG: 1515400 737.316 67.1495 35.1872 67.1495 546.169 66.4256 40.411 60.908 -1298.83 GPRESSAVG: 1515400 729.704 64.5896 32.6025 67.2581 547.223 52.1404 41.6134 71.4132 -1286.7 ENERGY: 1515400 6414.5696 12300.1931 4948.1835 257.4062 -113628.6263 1197.8691 1.0518 0.0000 35370.0394 -53139.3136 309.8903 -88509.3530 -52948.6992 309.3985 -12259.4295 -313.6775 455389.3157 -5.1161 -3.2576 SMD 1515500 -17.4504 -6.49103 -10.0699 0 -0 101.755 PRESSURE: 1515500 -10810.3 143.213 298.647 143.213 -11326.3 222.973 302.523 206.669 -13520.7 GPRESSURE: 1515500 995.105 -67.9823 341.731 247.502 955.866 51.3168 175.165 -8.3506 -1327.7 PRESSAVG: 1515500 779.981 -1.33833 123.84 -1.33833 524.017 27.9401 127.709 17.7253 -1295.53 GPRESSAVG: 1515500 785.663 -0.0705146 130.357 -5.14624 522.479 33.2508 131.994 12.1395 -1299.05 ENERGY: 1515500 6465.2299 12255.3947 4957.7391 264.1382 -113643.5270 1351.7447 1.6557 0.0000 35215.0626 -53132.5620 308.5325 -88347.6247 -52944.3459 309.1135 -11885.7599 207.7562 454915.0984 2.8227 3.0299 SMD 1515600 -17.388 -6.7113 -9.77841 0 -0 0.143 PRESSURE: 1515600 -10832.7 -170.514 -56.3168 -170.514 -12304.8 193.233 -50.466 171.204 -13218.6 GPRESSURE: 1515600 768.805 -144.648 -148.184 -266.999 155.799 93.4186 -170.847 117.977 -1207.84 PRESSAVG: 1515600 691.81 -34.0626 112.674 -34.0626 542.988 223.526 116.809 206.423 -1172.38 GPRESSAVG: 1515600 693.464 -36.8382 106.437 -29.2525 544.82 233.044 105.451 212.71 -1174.37 ENERGY: 1515600 6362.2384 12247.3104 4900.9298 242.4039 -113144.8944 907.9519 2.2124 0.0000 35410.1287 -53071.7190 310.2415 -88481.8477 -52876.3893 309.7028 -12118.7290 -94.4112 456699.4290 20.8053 21.3045 SMD 1515700 -16.5206 -6.59918 -9.73075 0 0 -16.7627 PRESSURE: 1515700 -10839.2 16.1687 209.297 16.1687 -11358.7 14.0053 213.812 -4.90944 -12952.4 GPRESSURE: 1515700 1169.78 -167.815 314.247 61.0215 725.2 -84.7972 218.475 -67.6507 -673.765 PRESSAVG: 1515700 690.692 80.0644 80.6302 80.0644 445.392 164.325 86.272 145.06 -1213.5 GPRESSAVG: 1515700 694.221 71.7863 78.6765 82.2866 450.383 161.219 94.3038 146.757 -1216.7 ENERGY: 1515700 6459.7202 12325.1882 4912.7062 233.7667 -113613.6882 1369.6871 2.5217 0.0000 35310.4033 -52999.6949 309.3678 -88310.0982 -52816.7925 308.8068 -11716.7583 407.0707 454617.1835 -25.8053 -24.0318 SMD 1515800 -16.5479 -6.78232 -10.1925 0 -0 143.295 PRESSURE: 1515800 -10870.7 -125.869 125.796 -125.869 -11810.3 5.94748 128.345 -11.1282 -13445.2 GPRESSURE: 1515800 1090.48 33.7449 16.5508 -73.5896 725.722 -166.636 99.8784 40.4503 -1009.57 PRESSAVG: 1515800 840.968 -31.5475 125.383 -31.5475 441.113 59.2484 128.409 39.2083 -1266.55 GPRESSAVG: 1515800 837.851 -22.3146 121.99 -29.7207 437.95 61.3203 127.783 28.0376 -1267.77 ENERGY: 1515800 6471.6059 12299.8066 4967.6546 266.4033 -113599.3240 1269.3552 2.9948 0.0000 35272.7240 -53048.7795 309.0377 -88321.5035 -52865.5525 309.0397 -12042.0584 268.8770 454522.5120 5.1762 2.6768 SMD 1515900 -17.0807 -6.79415 -9.7927 0 -0 4.06608 PRESSURE: 1515900 -11446.4 -1.39114 267.891 -1.39114 -12052.5 -273.285 273.525 -283.667 -13324 GPRESSURE: 1515900 638.47 256.93 192.325 -90.1641 338.71 -210.448 198.623 -281.346 -989.506 PRESSAVG: 1515900 711.662 53.4241 61.1103 53.4241 572.206 96.0286 63.1092 81.1117 -1213.95 GPRESSAVG: 1515900 722.189 48.0117 68.5252 53.4183 563.285 88.6369 64.4508 88.5797 -1203.69 ENERGY: 1515900 6456.6926 12232.6701 4932.3001 244.9391 -113552.6287 1114.5749 2.7747 0.0000 35441.7362 -53126.9409 310.5185 -88568.6772 -52937.7209 309.7993 -12274.3069 -4.1089 454324.3309 23.3046 27.2606 SMD 1516000 -17.2644 -6.62579 -9.73253 0 0 -17.1873 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1516000 -10874 -93.436 627.134 -93.436 -11472 -52.1533 632.52 -66.6948 -13286.3 GPRESSURE: 1516000 896.508 57.0724 322.487 -69.2302 784.112 114.563 360.885 5.02042 -1009.71 PRESSAVG: 1516000 712.05 -39.4012 63.8993 -39.4012 501.767 54.3345 68.7142 43.762 -1081.53 GPRESSAVG: 1516000 706.577 -38.5706 55.1037 -42.0333 503.101 57.1015 66.5638 49.5663 -1079.5 TIMING: 1516000 CPU: 5885.03, 0.0228812/step Wall: 5885.03, 0.0228812/step, 36.5018 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1516000 6380.5049 12278.9381 4965.8903 268.7715 -113383.0256 1166.7099 3.7609 0.0000 35126.2894 -53192.1606 307.7547 -88318.4500 -53004.2096 309.5577 -11877.4108 223.6357 454744.3596 44.0970 43.3916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1516000 WRITING COORDINATES TO DCD FILE AT STEP 1516000 WRITING COORDINATES TO RESTART FILE AT STEP 1516000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1516000 FINISHED WRITING RESTART VELOCITIES SMD 1516100 -17.4294 -6.68159 -10.0661 0 -0 98.3649 PRESSURE: 1516100 -11324.9 107.204 -134.678 107.204 -11847.5 227.333 -122.049 215.538 -13371.2 GPRESSURE: 1516100 774.502 -23.3788 -290.293 118.634 725.347 244.593 106.161 180.533 -1115.93 PRESSAVG: 1516100 595.119 -5.27561 39.8725 -5.27561 553.423 98.2486 50.7397 87.2112 -1180.11 GPRESSAVG: 1516100 592.974 -4.65758 48.8525 -10.2896 558.527 98.6324 49.5235 86.6905 -1190.96 ENERGY: 1516100 6394.8883 12355.4019 4964.0742 269.9699 -113724.9183 1392.2641 2.9273 0.0000 35128.2445 -53217.1480 307.7718 -88345.3926 -53030.5147 308.9553 -12181.2041 127.9712 454610.7297 -10.5242 -13.1525 SMD 1516200 -17.308 -6.59015 -9.99191 0 -0 72.2272 PRESSURE: 1516200 -11856.1 399.743 260.076 399.743 -12332.3 136.909 268.343 128.324 -13728 GPRESSURE: 1516200 359.957 217.936 -31.5609 206.82 -94.6591 -89.1113 233.691 -7.28693 -1557.83 PRESSAVG: 1516200 616.158 31.0767 66.9485 31.0767 533.391 13.7127 76.7979 6.76615 -1184.26 GPRESSAVG: 1516200 617.727 24.4731 66.2142 32.5455 527.092 12.4274 82.805 5.94086 -1179.96 ENERGY: 1516200 6522.8939 12286.4347 5003.3895 239.3289 -113271.0169 991.0456 1.8453 0.0000 35084.2545 -53141.8244 307.3864 -88226.0789 -52955.9717 308.9074 -12638.7830 -430.8444 455060.4109 -11.5694 -11.7122 SMD 1516300 -17.1212 -6.92597 -9.87234 0 -0 30.3422 PRESSURE: 1516300 -11562 486.618 -105.544 486.618 -11312.9 35.3542 -90.2125 38.0265 -13602.8 GPRESSURE: 1516300 666.193 259.005 25.5542 300.374 608.018 15.9102 -54.8293 69.6178 -1419.12 PRESSAVG: 1516300 639.866 66.2462 -46.6221 66.2462 618.124 17.9404 -36.6784 15.4452 -1204.27 GPRESSAVG: 1516300 644.221 76.0261 -38.2725 60.2007 609.394 21.0696 -33.6176 12.2889 -1199.5 ENERGY: 1516300 6374.0705 12269.1654 4946.4243 258.0403 -113390.6015 1132.7882 1.7527 0.0000 35189.1167 -53219.2434 308.3052 -88408.3601 -53035.3027 308.8392 -12159.2670 -48.3026 454076.7024 17.9055 18.0394 SMD 1516400 -16.5684 -7.33717 -10.1741 0 -0 134.823 PRESSURE: 1516400 -11716.9 467.585 -460.761 467.585 -12121.2 -86.6091 -447.061 -82.903 -13464.3 GPRESSURE: 1516400 537.783 118.526 -351.414 220.416 36.465 -106.471 -113.838 117.744 -1413.89 PRESSAVG: 1516400 674.836 189.83 33.3783 189.83 494.412 2.76047 48.1192 5.20368 -1216.39 GPRESSAVG: 1516400 664.469 192.914 28.7956 183.201 506.069 3.72111 45.6049 15.0753 -1221.09 ENERGY: 1516400 6305.7952 12279.1357 4936.4373 257.8059 -113271.9139 1037.2253 1.4462 0.0000 35175.5034 -53278.5648 308.1859 -88454.0683 -53083.3625 308.3155 -12434.1346 -279.8812 455020.5885 -15.7152 -16.8498 SMD 1516500 -16.4727 -6.98826 -9.83481 0 -0 16.6089 PRESSURE: 1516500 -11468.3 413.144 121.478 413.144 -11706.8 119.176 125.714 121.719 -12898.9 GPRESSURE: 1516500 762.783 141.26 160.141 4.02061 765.735 45.5172 219.869 201.606 -957.888 PRESSAVG: 1516500 648.329 78.5875 40.5856 78.5875 514.981 2.13039 48.4099 7.20665 -1128.64 GPRESSAVG: 1516500 653.442 78.4209 33.6228 91.0081 518.03 -1.74813 44.8166 2.33951 -1135.52 ENERGY: 1516500 6383.2586 12120.6255 4969.8805 251.8978 -113731.7487 1244.7015 1.2076 0.0000 35485.9605 -53274.2166 310.9059 -88760.1771 -53084.5107 308.0626 -12024.6830 190.2099 454081.5449 11.5577 11.9846 SMD 1516600 -16.687 -7.04523 -9.79221 0 -0 1.46163 PRESSURE: 1516600 -11696.8 -57.1573 69.9149 -57.1573 -11347.2 -58.1204 82.2291 -63.9746 -12952.8 GPRESSURE: 1516600 523.701 -90.3333 74.3656 35.1968 780.972 248.056 214.97 130.584 -1052.1 PRESSAVG: 1516600 701.76 82.9825 -21.932 82.9825 553.792 24.8039 -14.2145 25.6263 -1143.22 GPRESSAVG: 1516600 708.126 84.9856 -16.4259 85.4998 558.084 30.0306 -9.94634 17.079 -1140.73 ENERGY: 1516600 6509.7647 12295.0792 4968.3131 249.8704 -113587.1107 1282.0027 1.0746 0.0000 35012.1519 -53268.8540 306.7547 -88281.0059 -53091.1872 308.8949 -11998.9368 84.1910 454784.0342 37.4441 41.8278 SMD 1516700 -16.6682 -6.68802 -9.63344 0 0 -54.0399 PRESSURE: 1516700 -11643.9 131.129 179.075 131.129 -11684.1 -187.481 191.306 -191.503 -13263.3 GPRESSURE: 1516700 507.538 -131.099 226.528 29.9784 558.404 -35.3046 171.955 -52.0387 -1200.18 PRESSAVG: 1516700 650.565 91.8017 43.6084 91.8017 539.39 -154.764 58.7899 -158.441 -1175.85 GPRESSAVG: 1516700 643.402 78.0493 37.2208 95.9262 543.123 -152.147 54.4236 -150.113 -1169.47 ENERGY: 1516700 6458.1904 12317.8913 4950.9268 234.4884 -113662.3710 1247.7406 2.0956 0.0000 35165.8885 -53285.1493 308.1016 -88451.0378 -53095.6358 308.1484 -12197.0804 -44.7476 454271.9388 4.7009 5.6838 SMD 1516800 -16.938 -6.96803 -9.81931 0 -0 10.1816 PRESSURE: 1516800 -11538.8 187.542 -231.601 187.542 -12206.8 -352.94 -221.64 -360.454 -12823.5 GPRESSURE: 1516800 789.74 137.795 -153.123 47.6415 292.78 -395.513 -80.6377 -61.2436 -823.447 PRESSAVG: 1516800 670.22 68.3867 -1.19867 68.3867 468.778 -86.0876 8.01956 -88.6023 -1145.47 GPRESSAVG: 1516800 671.45 79.2475 -5.12615 58.8857 466.076 -88.2991 15.0914 -81.8783 -1150.66 ENERGY: 1516800 6350.5469 12224.6044 4964.6829 237.6070 -113418.5461 1116.2607 2.4094 0.0000 35300.9459 -53221.4890 309.2849 -88522.4348 -53029.0664 308.4554 -12189.7171 86.3576 454767.2676 -2.1560 -4.3773 SMD 1516900 -16.395 -6.60586 -9.66717 0 0 -43.0191 PRESSURE: 1516900 -12020.1 51.1976 78.1803 51.1976 -11543.3 98.8542 93.5673 86.1262 -13275.4 GPRESSURE: 1516900 448.001 -57.1888 99.6887 -99.93 584.424 20.935 119.833 51.4596 -1329.52 PRESSAVG: 1516900 630.933 80.0524 -14.0797 80.0524 535.835 -22.3005 -1.49319 -34.8066 -1160.76 GPRESSAVG: 1516900 635.584 77.407 -8.47551 74.0882 524.817 -24.6257 -3.07173 -48.4848 -1161.84 ENERGY: 1516900 6477.8310 12177.5563 4964.6014 250.5792 -113175.8792 876.7713 3.3751 0.0000 35351.1879 -53073.9770 309.7251 -88425.1649 -52887.4305 309.1047 -12279.5903 -99.0330 455399.5585 2.0030 -0.4799 SMD 1517000 -16.2802 -6.82768 -9.83254 0 -0 14.082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1517000 -11625.7 -68.6716 254.591 -68.6716 -12207.2 43.9935 273.185 22.2097 -13252 GPRESSURE: 1517000 778.48 -150.906 -81.5081 -82.4741 85.0984 146.223 48.5639 201.014 -1170.09 PRESSAVG: 1517000 492.572 84.7718 134.611 84.7718 596.303 -49.2272 150.648 -66.2659 -1041.52 GPRESSAVG: 1517000 494.723 91.0546 133.291 91.292 592.996 -51.2868 150.503 -62.6957 -1040.97 TIMING: 1517000 CPU: 5907.97, 0.0229415/step Wall: 5907.97, 0.0229415/step, 36.5917 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1517000 6451.8702 12136.2819 4940.1373 230.7244 -113226.3816 951.3923 3.9199 0.0000 35459.2858 -53052.7698 310.6722 -88512.0556 -52866.5962 309.7266 -12361.6293 -102.1690 454730.2965 15.7840 15.5820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1517000 WRITING COORDINATES TO DCD FILE AT STEP 1517000 WRITING COORDINATES TO RESTART FILE AT STEP 1517000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1517000 FINISHED WRITING RESTART VELOCITIES SMD 1517100 -16.6238 -6.99877 -9.69616 0 0 -33.6418 PRESSURE: 1517100 -11948.8 4.19769 -66.3701 4.19769 -11427.4 -210.939 -51.6906 -233.642 -13229.3 GPRESSURE: 1517100 251.33 -14.0418 24.0893 -144.896 555.251 -98.7181 -11.6575 -174.64 -1033.25 PRESSAVG: 1517100 440.729 -32.4954 90.6295 -32.4954 571.304 -22.5258 105.176 -45.0468 -1138.18 GPRESSAVG: 1517100 430.841 -36.2782 88.2653 -28.3252 577.85 -22.6694 108.898 -38.7362 -1134.54 ENERGY: 1517100 6465.1984 12259.3763 4967.3580 235.5483 -113075.9515 832.2473 2.6092 0.0000 35219.3436 -53094.2706 308.5700 -88313.6141 -52910.5799 309.7902 -12201.8219 -75.5571 455400.6683 -42.0480 -41.9486 SMD 1517200 -16.7295 -7.14748 -9.82437 0 -0 10.551 PRESSURE: 1517200 -12036.2 33.3034 130.845 33.3034 -11512.5 64.8049 141.179 43.8047 -13489.1 GPRESSURE: 1517200 457.677 -135.248 57.2184 -92.5815 468.046 157.722 74.1009 189.419 -1352.27 PRESSAVG: 1517200 410.125 69.0105 162.291 69.0105 672.356 -58.6562 177.5 -79.9805 -1119.31 GPRESSAVG: 1517200 414.103 55.4674 163.425 64.8442 674.036 -61.194 181.911 -91.5683 -1122.31 ENERGY: 1517200 6371.3224 12336.9338 4989.3461 227.2992 -113535.1710 1172.2409 1.5751 0.0000 35270.4645 -53165.9890 309.0179 -88436.4534 -52980.5377 309.4845 -12345.9125 -142.1817 454101.1192 -12.2745 -11.3919 SMD 1517300 -16.8581 -6.97345 -10.1271 0 -0 115.377 PRESSURE: 1517300 -12368.8 29.0147 231.026 29.0147 -10956.4 83.9393 243.115 74.3086 -13580 GPRESSURE: 1517300 332.741 -59.0665 179.334 39.3843 1032.09 162.617 285.029 121.843 -1288.98 PRESSAVG: 1517300 539.641 -56.513 65.0539 -56.513 665.451 -37.3618 78.6334 -52.7736 -1146.47 GPRESSAVG: 1517300 538.683 -44.0372 69.1607 -61.366 657.841 -26.7973 73.0275 -53.8668 -1141.98 ENERGY: 1517300 6424.6935 12342.2862 4994.5028 247.6594 -113581.4457 1207.2361 0.7855 0.0000 35240.3259 -53123.9562 308.7538 -88364.2821 -52934.2601 309.3526 -12301.7533 25.2852 453774.0813 19.5399 18.1802 SMD 1517400 -16.7784 -6.98879 -10.132 0 -0 116.726 PRESSURE: 1517400 -12165.5 359.246 453.225 359.246 -11506.7 -57.298 458.382 -66.2531 -13262.5 GPRESSURE: 1517400 587.492 165.436 198.506 117.492 583.95 -9.85205 267.201 -39.0699 -1052.36 PRESSAVG: 1517400 425.948 23.9679 248.856 23.9679 580.507 -19.1316 255.62 -28.9604 -1109.08 GPRESSAVG: 1517400 424.824 17.328 254.016 30.0993 582.809 -31.4781 249.485 -19.8437 -1103.95 ENERGY: 1517400 6354.2139 12289.4194 5045.2085 245.1426 -113610.5283 1206.5013 0.7719 0.0000 35216.3360 -53252.9347 308.5436 -88469.2707 -53062.3903 308.9080 -12311.5380 39.6947 454169.4172 -34.2100 -32.1046 SMD 1517500 -16.7946 -7.26984 -9.9854 0 -0 65.4488 PRESSURE: 1517500 -11834.5 128.74 386.378 128.74 -11997.1 48.7745 396.759 39.9526 -13990.4 GPRESSURE: 1517500 587.362 -123.513 154.006 105.537 102.238 -52.4332 304.757 -221.738 -1573.75 PRESSAVG: 1517500 635.199 -32.6599 92.1662 -32.6599 596.325 -23.2402 100.503 -34.4219 -1107.85 GPRESSAVG: 1517500 636.627 -30.1663 81.1556 -26.149 597.598 -20.204 109.358 -45.2902 -1112.48 ENERGY: 1517500 6367.6871 12310.9572 5047.9191 248.1246 -113346.7412 1034.9302 2.0860 0.0000 35142.4357 -53192.6012 307.8962 -88335.0369 -53003.2965 308.9729 -12607.3210 -294.7177 455517.9820 41.2248 40.5816 SMD 1517600 -16.6062 -6.91456 -9.68194 0 0 -40.3176 PRESSURE: 1517600 -10982.9 -42.9516 92.5842 -42.9516 -11437.9 -8.17114 115.722 -16.7191 -13295.1 GPRESSURE: 1517600 1128.23 -10.594 24.1432 34.1983 430.036 -97.6091 108.881 -166.226 -821.859 PRESSAVG: 1517600 717.104 -76.805 152.711 -76.805 500.355 -18.79 168.111 -24.6929 -1180.77 GPRESSAVG: 1517600 711.01 -64.6774 154.607 -81.1517 503.953 -18.3033 167.463 -26.5978 -1183.73 ENERGY: 1517600 6336.6564 12253.3257 5047.1022 251.8970 -113329.9544 1103.0008 2.7389 0.0000 35208.4926 -53126.7408 308.4749 -88335.2334 -52942.9384 309.3850 -11905.3162 245.4678 455082.2617 12.2285 10.4118 SMD 1517700 -16.3319 -7.16629 -9.97389 0 -0 60.7549 PRESSURE: 1517700 -11143.6 300.536 370.49 300.536 -11527.7 66.4024 391.479 47.6083 -13671.1 GPRESSURE: 1517700 897.376 265.814 102.677 310.613 453.559 -2.29426 223.271 48.5975 -1277.66 PRESSAVG: 1517700 613.858 123.704 27.4324 123.704 586.3 -46.6757 48.8032 -60.7828 -1214.95 GPRESSAVG: 1517700 613.278 108.797 29.4476 123.24 585.991 -47.164 35.6156 -59.2999 -1220.71 ENERGY: 1517700 6379.2647 12356.1736 5011.5427 245.9830 -113414.1118 1074.4120 2.6014 0.0000 35200.9486 -53143.1859 308.4088 -88344.1345 -52964.8184 309.2083 -12114.1433 24.4249 453307.5839 -4.9305 -7.1483 SMD 1517800 -16.1213 -6.87047 -9.88454 0 -0 29.3679 PRESSURE: 1517800 -11452.3 62.9597 215.885 62.9597 -11338.7 -658.345 238.791 -675.522 -13250.7 GPRESSURE: 1517800 641.901 17.799 31.8074 46.6738 888.643 -408.647 155.215 -438.343 -1015.76 PRESSAVG: 1517800 640.756 15.9345 63.0798 15.9345 628.848 -33.8009 85.5689 -50.3888 -1268.78 GPRESSAVG: 1517800 638.376 19.7032 57.4711 14.8934 629.973 -28.8414 93.4661 -50.3633 -1254.95 ENERGY: 1517800 6342.3430 12310.8263 5014.3263 223.5824 -113588.9603 1178.9316 2.8142 0.0000 35345.1871 -53170.9493 309.6725 -88516.1364 -52983.5405 309.1664 -12013.9010 171.5955 453436.6876 0.2743 4.4646 SMD 1517900 -16.3812 -7.39543 -9.81049 0 -0 3.29603 PRESSURE: 1517900 -11356.5 230.517 -160.534 230.517 -12496.8 -272.775 -144.436 -284.607 -13644 GPRESSURE: 1517900 623.394 130.637 -127.343 160.14 -92.2238 -89.5845 78.4202 -119.264 -1634.86 PRESSAVG: 1517900 672.057 106.97 58.711 106.97 555.927 -27.3553 74.0807 -39.1628 -1238.21 GPRESSAVG: 1517900 678.572 103.528 66.6786 113.245 561.646 -34.7846 69.8955 -36.932 -1248.09 ENERGY: 1517900 6427.3037 12255.6964 5036.6022 245.8423 -112996.5248 878.5703 1.9765 0.0000 35013.5200 -53137.0133 306.7667 -88150.5333 -52960.0589 309.4969 -12499.1093 -367.8969 455120.3869 -3.4090 -2.6229 SMD 1518000 -15.8845 -7.21855 -9.85384 0 -0 18.0105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1518000 -12039.8 44.5986 51.4544 44.5986 -12086.7 -146.848 66.8738 -152.163 -14279.4 GPRESSURE: 1518000 413.859 214.414 137.427 125.352 326.704 -106.142 217.855 170.168 -1909.46 PRESSAVG: 1518000 781.42 114.431 146.762 114.431 487.964 48.0849 161.482 38.0405 -1285.92 GPRESSAVG: 1518000 783.183 120.085 146.312 115.904 487.211 48.4576 164.267 33.5232 -1280.67 TIMING: 1518000 CPU: 5931.07, 0.0230928/step Wall: 5931.07, 0.0230928/step, 36.8265 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1518000 6321.0141 12401.7744 4915.4853 227.4121 -113106.2016 934.0353 1.4713 0.0000 35224.5330 -53080.4761 308.6155 -88305.0091 -52899.5877 309.0375 -12801.9726 -389.6318 455028.9216 -5.5133 -3.4253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1518000 WRITING COORDINATES TO DCD FILE AT STEP 1518000 WRITING COORDINATES TO RESTART FILE AT STEP 1518000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1518000 FINISHED WRITING RESTART VELOCITIES SMD 1518100 -16.0888 -7.01826 -9.80955 0 -0 2.27702 PRESSURE: 1518100 -11501.1 95.5588 761.349 95.5588 -11352.7 -136.879 768.36 -143.293 -13931.6 GPRESSURE: 1518100 860.899 73.6382 491.25 204.193 1117.28 34.3715 351.406 128.812 -1336.9 PRESSAVG: 1518100 727.817 127.255 108.804 127.255 547.739 55.3157 119.38 49.393 -1231.28 GPRESSAVG: 1518100 722.072 121.411 111.366 122.156 546.494 57.6241 114.412 57.2343 -1232.63 ENERGY: 1518100 6395.8636 12235.1885 4998.8168 243.7883 -113417.5501 1262.7785 0.9844 0.0000 35236.1907 -53043.9394 308.7176 -88280.1301 -52857.7975 309.9693 -12261.7979 213.7616 453617.3847 14.7578 11.9786 SMD 1518200 -16.9022 -6.80755 -9.94483 0 -0 48.9253 PRESSURE: 1518200 -11118.6 296.215 685.722 296.215 -11840.1 500.536 694.071 490.849 -13524.5 GPRESSURE: 1518200 796.519 354.811 324.176 379.649 532.662 437.155 337.14 479.401 -1317.35 PRESSAVG: 1518200 675.221 194.617 214.634 194.617 553.807 78.4118 222.845 72.9175 -1233.59 GPRESSAVG: 1518200 685.228 205.823 205.138 194.817 544.321 76.221 225.612 73.7537 -1242.57 ENERGY: 1518200 6406.1758 12330.1500 4988.0172 235.4338 -113441.3490 1171.7305 1.0973 0.0000 35272.0922 -53036.6523 309.0321 -88308.7445 -52853.9502 309.9702 -12161.0639 3.9428 454750.3768 -1.5195 -4.3419 SMD 1518300 -17.4477 -6.77046 -10.1353 0 -0 114.747 PRESSURE: 1518300 -11288.6 -75.2973 262.737 -75.2973 -11654.4 268.938 269.19 259.178 -13334.2 GPRESSURE: 1518300 603.758 -29.4205 120.03 29.3005 512.805 -40.4511 143.418 136.529 -1165.86 PRESSAVG: 1518300 603.757 87.1199 152.429 87.1199 649.369 34.4766 160.838 24.6355 -1225.69 GPRESSAVG: 1518300 600.625 74.0857 160.452 89.701 655.6 38.1081 160.923 22.9804 -1225.45 ENERGY: 1518300 6443.9986 12180.1570 4944.9182 247.8235 -113296.8125 1292.1048 1.0880 0.0000 35229.6953 -52957.0270 308.6607 -88186.7223 -52775.1841 309.6440 -12092.3961 -16.4323 454503.5401 9.1442 10.2571 SMD 1518400 -17.2719 -6.48393 -9.50673 0 0 -103.964 PRESSURE: 1518400 -11743.9 429.148 91.684 429.148 -11117.8 228.789 109.377 220.137 -13630.7 GPRESSURE: 1518400 491.403 247.696 65.77 180.08 809.438 196.34 123.7 -95.6766 -1539.61 PRESSAVG: 1518400 614.153 114.703 296.796 114.703 654.871 45.7076 312.511 36.675 -1292.5 GPRESSAVG: 1518400 604.636 119.634 291.327 111.758 654.907 45.6434 316.223 37.0915 -1287.6 ENERGY: 1518400 6362.4182 12203.1785 4966.1204 262.9409 -113382.9326 1302.6568 1.5523 0.0000 35342.8354 -52941.2301 309.6519 -88284.0655 -52753.2196 309.0190 -12164.1298 -79.5906 454617.9354 -7.8267 -9.3537 SMD 1518500 -16.7278 -6.91229 -9.88855 0 -0 28.3286 PRESSURE: 1518500 -11266.9 396.609 234.565 396.609 -11175.3 -101.35 249.603 -104.606 -12403.3 GPRESSURE: 1518500 837.213 134.211 188.53 190.793 1019.3 -25.594 282.876 -124.584 -608.297 PRESSAVG: 1518500 565.688 92.6699 251.419 92.6699 542.563 66.6132 268.42 63.9952 -1174.71 GPRESSAVG: 1518500 578.293 93.3326 260.332 93.6435 527.381 57.4903 264.094 63.0968 -1175.45 ENERGY: 1518500 6376.2570 12143.7230 4981.0601 257.6145 -113215.0382 1222.7078 2.6438 0.0000 35325.5720 -52905.4601 309.5007 -88231.0321 -52719.2648 310.0942 -11615.1431 416.0720 455061.0671 -22.1528 -23.2580 SMD 1518600 -16.1565 -7.18894 -10.3091 0 -0 174.082 PRESSURE: 1518600 -11464.5 3.32015 571.417 3.32015 -12462.2 -113.829 585.946 -115.141 -13654.7 GPRESSURE: 1518600 624.096 -100.794 243.406 28.8161 -104.295 3.7947 250.095 -44.7191 -1663.23 PRESSAVG: 1518600 664.753 90.6104 223.321 90.6104 555.907 -7.18514 238.309 -7.19518 -1190.49 GPRESSAVG: 1518600 663.313 93.5171 209.084 85.1664 566.722 7.97104 240.72 -18.0481 -1188.3 ENERGY: 1518600 6408.3350 12204.9371 4988.8513 264.4303 -113141.3999 1042.8218 2.4331 0.0000 35276.1940 -52953.3973 309.0681 -88229.5912 -52765.9658 309.5728 -12527.1174 -381.1421 454961.6242 10.0570 13.9118 SMD 1518700 -16.1532 -6.90217 -10.2096 0 -0 139.172 PRESSURE: 1518700 -12223.2 62.396 877.277 62.396 -12106.3 345.773 882.051 346.426 -13635.5 GPRESSURE: 1518700 468.315 113.853 497.055 145.493 521.475 42.3372 614.677 27.7103 -1225.53 PRESSAVG: 1518700 720.796 81.4823 350.416 81.4823 511.304 116.952 361.469 118.942 -1273.68 GPRESSAVG: 1518700 714.578 72.0494 351.049 98.2671 517.396 98.9897 358.402 139.983 -1275 ENERGY: 1518700 6383.0209 12319.7199 4944.6093 273.9339 -113347.4188 1263.7592 1.8774 0.0000 35302.0680 -52858.4302 309.2948 -88160.4982 -52670.2792 309.6804 -12655.0018 -78.5814 455016.4835 -13.8597 -14.3417 SMD 1518800 -17.0242 -6.52635 -10.0111 0 -0 69.856 PRESSURE: 1518800 -11918.7 310.473 514.962 310.473 -11882.9 2.8614 522.043 6.00274 -13869.8 GPRESSURE: 1518800 876.187 192.196 201.462 243.071 461.902 -68.7251 314.051 -14.5632 -1488.12 PRESSAVG: 1518800 642.516 -14.5721 287.637 -14.5721 564.72 -4.64703 291.42 -3.87979 -1196.85 GPRESSAVG: 1518800 650.398 -4.97877 288.179 -23.8514 554.343 1.15231 287.921 -11.2527 -1193.27 ENERGY: 1518800 6323.6240 12403.1016 5021.9338 242.6119 -113336.2789 1291.0212 1.5863 0.0000 35227.9083 -52824.4918 308.6450 -88052.4001 -52635.4502 310.8010 -12557.1157 -50.0111 455662.7233 3.4631 3.8222 SMD 1518900 -17.1015 -6.53379 -9.8803 0 -0 24.0731 PRESSURE: 1518900 -11503.9 34.6066 713.075 34.6066 -12032.5 327.37 732.627 321.565 -13105.5 GPRESSURE: 1518900 997.286 112.002 367.015 163.29 455.09 383.673 570.73 230.086 -916.909 PRESSAVG: 1518900 730.658 -33.8293 109.444 -33.8293 418.299 -30.5659 125.266 -32.3596 -1184.84 GPRESSAVG: 1518900 729.942 -43.1724 109.4 -29.8748 417.834 -30.254 138.917 -33.1797 -1186.44 ENERGY: 1518900 6427.9678 12107.7019 5008.0837 256.3315 -113499.0819 1437.0455 1.9524 0.0000 35440.5048 -52819.4943 310.5077 -88259.9992 -52633.7663 310.1723 -12213.9439 178.4889 455206.4323 -11.9602 -12.8882 SMD 1519000 -16.2123 -7.02106 -9.93729 0 -0 43.5257 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1519000 -11458.6 -37.0109 742.529 -37.0109 -12060.7 -222.869 758.969 -231.339 -13257.8 GPRESSURE: 1519000 697.558 101.986 250.225 75.2782 376.233 -45.0228 279.338 -24.4744 -1065.19 PRESSAVG: 1519000 822.362 -7.41554 138.463 -7.41554 487.761 53.939 157.601 48.7242 -1325.84 GPRESSAVG: 1519000 811.495 4.35588 154.375 -8.35623 491.631 55.3614 153.508 61.6542 -1329.51 TIMING: 1519000 CPU: 5953.94, 0.0228774/step Wall: 5953.94, 0.0228774/step, 36.4768 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1519000 6395.3432 12449.7992 4966.7218 251.4482 -113444.0169 1300.8805 2.1152 0.0000 35229.6973 -52848.0115 308.6607 -88077.7088 -52661.4781 309.3181 -12259.0059 2.8679 455063.4715 -5.2400 -8.7934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1519000 WRITING COORDINATES TO DCD FILE AT STEP 1519000 WRITING COORDINATES TO RESTART FILE AT STEP 1519000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1519000 FINISHED WRITING RESTART VELOCITIES SMD 1519100 -16.3554 -7.22132 -9.70317 0 0 -38.1551 PRESSURE: 1519100 -11193.8 -113.723 335.756 -113.723 -11907.7 51.309 352.553 41.2856 -13339.3 GPRESSURE: 1519100 1015.74 -114.255 187.841 -8.73465 304.005 85.2935 141.663 -180.05 -1073.02 PRESSAVG: 1519100 811.227 46.7513 231.581 46.7513 428.725 -26.8877 249.622 -33.9747 -1197.86 GPRESSAVG: 1519100 813.672 40.4773 222.395 34.5825 431.234 -27.3563 250.142 -43.1543 -1200.71 ENERGY: 1519100 6430.9461 12251.6646 5023.7186 241.3298 -113102.6118 1259.8198 1.0829 0.0000 35046.8712 -52847.1787 307.0589 -87894.0499 -52661.3912 309.7076 -12146.9256 82.2427 454421.7454 14.0293 14.7333 SMD 1519200 -16.9226 -7.30418 -9.6826 0 0 -45.6471 PRESSURE: 1519200 -11403 133.123 -15.2012 133.123 -12118.9 -317.28 -0.140318 -322.576 -13786.9 GPRESSURE: 1519200 484.444 19.295 -68.7236 63.9585 105.411 -173.423 -19.9881 -142.604 -2005.05 PRESSAVG: 1519200 748.278 -56.0192 133.9 -56.0192 555.665 17.4562 148.854 9.93316 -1303.83 GPRESSAVG: 1519200 753.022 -56.0138 136.077 -43.889 550.286 23.0558 153.447 0.867545 -1307.09 ENERGY: 1519200 6423.4087 12321.6643 4990.1009 243.7790 -113199.3648 1110.7523 1.1526 0.0000 35273.7651 -52834.7420 309.0468 -88108.5071 -52639.6149 310.1868 -12436.2579 -471.7324 456356.9120 0.0378 -1.2622 LDB: ============= START OF LOAD BALANCING ============== 5966.15 LDB: ============== END OF LOAD BALANCING =============== 5966.15 SMD 1519300 -16.9569 -6.91956 -9.96614 0 -0 52.5058 PRESSURE: 1519300 -11291.2 61.4266 -288.227 61.4266 -11275.8 -132.404 -268.649 -137.675 -12984.1 GPRESSURE: 1519300 776.75 -9.45848 -221.265 -7.84372 657.254 -200.221 -29.5355 -66.4569 -948.755 PRESSAVG: 1519300 817.858 67.0696 49.4864 67.0696 511.859 -73.8003 64.2188 -79.1556 -1253.42 GPRESSAVG: 1519300 812.864 80.1656 46.6496 63.0536 513.831 -76.8354 61.0728 -83.162 -1247.96 ENERGY: 1519300 6380.2273 12145.2583 5024.1607 251.4126 -113352.9725 1184.0342 2.0574 0.0000 35412.5197 -52953.3024 310.2625 -88365.8220 -52768.4996 309.5465 -11850.3589 161.7496 455497.4755 25.4313 26.2447 LDB: ============= START OF LOAD BALANCING ============== 5968.46 LDB: TIME 5968.46 LOAD: AVG 1.50652 MAX 1.55704 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22615 LDB: TIME 5968.46 LOAD: AVG 1.50652 MAX 1.55704 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22615 LDB: ============== END OF LOAD BALANCING =============== 5968.46 SMD 1519400 -17.0007 -6.79529 -10.015 0 -0 69.1233 PRESSURE: 1519400 -12024.2 16.1672 457.085 16.1672 -12128.8 195.599 473.483 194.873 -13754.6 GPRESSURE: 1519400 407.822 -122.924 459.193 -49.6465 119.163 -106.633 417.327 -67.2059 -1759.79 PRESSAVG: 1519400 725.203 4.16877 -28.7845 4.16877 570.039 2.99061 -14.6864 -0.215156 -1294 GPRESSAVG: 1519400 738.524 -6.12851 -23.5653 4.13621 565.389 0.386602 -25.6071 5.58654 -1285.47 ENERGY: 1519400 6547.9256 12205.1046 4944.6197 242.9920 -113199.8867 1029.3596 1.4987 0.0000 35283.4258 -52944.9607 309.1314 -88228.3865 -52761.3552 310.0009 -12635.8528 -410.9343 455677.2133 0.4150 6.1494 SMD 1519500 -16.4543 -6.71269 -9.66585 0 0 -52.5079 PRESSURE: 1519500 -11587.9 -271.466 158.266 -271.466 -11746.8 290.037 178.133 278.179 -13225.7 GPRESSURE: 1519500 600.978 -231.362 -90.3596 -286.077 297.056 229.385 30.857 253.931 -1308.92 PRESSAVG: 1519500 752.828 90.4846 107.559 90.4846 507.975 44.6027 129.023 39.5103 -1277.18 GPRESSAVG: 1519500 746.052 85.8593 101.746 80.4738 509.262 49.2779 133.188 34.7594 -1281.13 ENERGY: 1519500 6388.9623 12274.7392 5021.1993 260.6688 -113054.2636 949.5907 2.0186 0.0000 35221.7227 -52935.3621 308.5908 -88157.0847 -52749.2659 309.6181 -12186.7803 -136.9614 455083.4509 -5.4599 -8.6043 SMD 1519600 -16.3086 -6.66385 -9.70397 0 0 -39.6134 PRESSURE: 1519600 -11682.2 313.025 -3.70976 313.025 -11871.8 57.0968 13.7891 44.9323 -12865.6 GPRESSURE: 1519600 769.814 82.5694 79.3844 266.317 453.864 9.27822 109.761 68.154 -892.485 PRESSAVG: 1519600 692.373 -51.7094 72.8576 -51.7094 454.039 44.5003 91.155 30.4552 -1112.62 GPRESSAVG: 1519600 687.369 -53.0025 83.8481 -39.105 459.812 33.7131 91.6808 43.1846 -1104.46 ENERGY: 1519600 6411.9600 12221.7380 4994.1049 247.3394 -113429.9876 1201.9372 1.8203 0.0000 35362.0630 -52989.0247 309.8204 -88351.0877 -52801.1390 309.3146 -12139.8280 110.3977 454446.4849 11.2647 14.2414 SMD 1519700 -16.5912 -6.75182 -9.87588 0 -0 19.7582 PRESSURE: 1519700 -11188.4 108.248 -45.0723 108.248 -11843.1 -221.275 -25.566 -240.001 -13563.2 GPRESSURE: 1519700 971.094 115.987 96.179 7.59099 510.498 -332.647 114.085 -217.958 -1370.3 PRESSAVG: 1519700 724.774 -38.9734 139.751 -38.9734 505.441 -19.4577 157.681 -34.6272 -1261.09 GPRESSAVG: 1519700 729.619 -33.9619 123.84 -44.017 508.5 -5.61146 163.491 -50.6812 -1275.36 ENERGY: 1519700 6375.1606 12229.0152 4975.1520 229.6662 -113235.5640 1198.0531 3.5810 0.0000 35261.0379 -52963.8981 308.9353 -88224.9360 -52779.1905 308.9751 -12198.2367 37.0957 455276.8245 -10.2907 -12.4141 SMD 1519800 -16.9143 -6.83588 -9.66937 0 0 -52.3284 PRESSURE: 1519800 -11226.3 -155.601 -66.4311 -155.601 -11688 122.813 -41.2183 111.376 -13489.4 GPRESSURE: 1519800 720.735 -238.312 106.875 -222.352 690.468 12.0007 -106.591 -32.0865 -1412.35 PRESSAVG: 1519800 746 -34.7843 122.171 -34.7843 558.451 -33.6912 143.675 -48.2304 -1292.18 GPRESSAVG: 1519800 737.939 -44.2426 132.349 -20.6669 552.757 -44.9961 135.534 -38.402 -1284.43 ENERGY: 1519800 6284.3964 12425.8880 4963.8530 257.0409 -113567.0232 1284.5422 3.5025 0.0000 35408.6235 -52939.1766 310.2283 -88347.8001 -52747.2498 309.8646 -12134.5862 -0.3819 454973.3704 4.0900 2.0885 SMD 1519900 -17.1087 -6.81982 -9.59469 0 0 -78.6207 PRESSURE: 1519900 -11084.8 108.028 -5.5787 108.028 -11952.7 91.5852 10.2191 88.3898 -13217.6 GPRESSURE: 1519900 1091.16 29.0288 -50.6578 18.6358 561.408 52.7417 101.889 256.793 -1083.17 PRESSAVG: 1519900 694.552 17.9047 43.7696 17.9047 563.685 100.036 61.5722 93.5166 -1295.04 GPRESSAVG: 1519900 691.559 32.3891 39.0075 9.74181 563.7 110.22 65.2875 88.4073 -1293.96 ENERGY: 1519900 6371.1569 12276.5538 4912.7611 252.7959 -113350.6347 1187.6677 2.2937 0.0000 35427.7788 -52919.6267 310.3962 -88347.4055 -52729.3479 310.3318 -12085.0228 189.8011 454693.3708 -12.2661 -12.8995 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1520000 -16.9739 -6.52028 -9.84602 0 -0 8.3439 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1520000 -11597.7 413.072 259.148 413.072 -12175 -227.316 280.697 -247.686 -13779.7 GPRESSURE: 1520000 579.432 322.763 178.232 255.873 439.517 -112.632 280.604 -388.293 -1732.39 PRESSAVG: 1520000 659.365 -16.262 31.9553 -16.262 596.807 28.6464 48.7071 17.8514 -1213.23 GPRESSAVG: 1520000 662.285 -6.61953 39.692 -23.7 605.824 27.2007 50.6779 14.5151 -1214.86 TIMING: 1520000 CPU: 5976.89, 0.0229465/step Wall: 5976.89, 0.0229465/step, 36.5805 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520000 6482.3597 12382.2986 4928.0293 240.6978 -113223.4768 988.9507 3.4247 0.0000 35237.3684 -52960.3476 308.7279 -88197.7160 -52773.9660 310.3321 -12517.4654 -237.8137 454567.3182 14.3144 17.7500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1520000 WRITING COORDINATES TO DCD FILE AT STEP 1520000 WRITING COORDINATES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART VELOCITIES SMD 1520100 -17.0034 -6.4586 -10.2385 0 -0 144.351 PRESSURE: 1520100 -11243.1 97.4948 47.0746 97.4948 -11815.9 -113.071 58.0819 -137.832 -13472.6 GPRESSURE: 1520100 986.265 90.1095 7.46547 167.201 792.283 -218.453 -37.7858 -170.278 -1027.24 PRESSAVG: 1520100 675.638 57.319 112.721 57.319 485.509 74.5647 128.93 51.6229 -1036.56 GPRESSAVG: 1520100 684.548 48.0515 103.763 53.4317 485.113 66.6401 129.039 57.9754 -1035.68 ENERGY: 1520100 6346.9223 12237.3085 4963.9826 242.6367 -113192.7058 1087.6883 3.3173 0.0000 35256.8483 -53054.0019 308.8986 -88310.8502 -52866.2924 309.6401 -12177.2092 250.4343 453969.0844 41.5303 44.6611 SMD 1520200 -16.811 -6.45747 -10.2325 0 -0 141.898 PRESSURE: 1520200 -11773.5 -94.9463 295.13 -94.9463 -12367.5 523.361 303.402 504.65 -13619 GPRESSURE: 1520200 517.668 -2.54584 244.113 -0.66955 338.428 368.228 145.033 430.527 -1401.96 PRESSAVG: 1520200 772.53 46.4629 33.6599 46.4629 369.177 96.0597 40.2875 71.6918 -1250.43 GPRESSAVG: 1520200 763.112 46.6623 39.8088 44.2 363.681 102.523 38.943 74.4147 -1247.5 ENERGY: 1520200 6461.0987 12402.7784 4956.9950 252.1521 -113449.7004 1195.5462 1.5210 0.0000 35154.2107 -53025.3983 307.9993 -88179.6090 -52841.2072 309.1913 -12586.6629 -181.9548 454499.5290 -36.2417 -40.2343 SMD 1520300 -16.7298 -6.57098 -9.87407 0 -0 17.0483 PRESSURE: 1520300 -11215.2 101.635 272.201 101.635 -11775.6 184.307 288.372 170.554 -13310.8 GPRESSURE: 1520300 1017.65 132.201 89.5296 65.0572 761.611 179.58 148.827 73.4655 -964.268 PRESSAVG: 1520300 759.169 37.4791 76.1105 37.4791 470.081 103.843 90.9886 92.4533 -1175.48 GPRESSAVG: 1520300 751.836 35.0836 80.9105 50.851 469.01 98.9531 89.8556 92.7774 -1176.95 ENERGY: 1520300 6450.5165 12212.8914 4972.1166 252.3861 -113302.7903 1314.5622 1.8376 0.0000 35076.7115 -53021.7683 307.3203 -88098.4798 -52830.3223 309.4090 -12100.5164 271.6644 454488.2432 17.9241 14.6318 SMD 1520400 -16.8408 -6.68873 -9.80303 0 0 -7.9782 PRESSURE: 1520400 -11329.4 553.057 138.266 553.057 -12077.4 208.628 151.32 204.278 -13472 GPRESSURE: 1520400 467.549 412.814 126.216 334.422 45.5569 157.074 6.31068 127.73 -1491.36 PRESSAVG: 1520400 790.595 139.583 42.766 139.583 469.972 149.825 54.5516 140.034 -1191.66 GPRESSAVG: 1520400 792.456 138.003 37.3234 130.542 465.407 146.468 59.3204 138.123 -1194.81 ENERGY: 1520400 6363.4565 12311.5835 5001.6926 243.6798 -113212.4767 1164.1792 1.1705 0.0000 35130.9814 -52995.7332 307.7958 -88126.7146 -52813.5248 309.0783 -12292.9155 -326.0861 455564.4187 22.9697 21.0168 SMD 1520500 -17.2344 -6.49364 -9.82644 0 0 -0.193824 PRESSURE: 1520500 -10884.1 1.45837 -30.6467 1.45837 -11507.4 -140.131 -18.8753 -152.757 -12536.1 GPRESSURE: 1520500 939.28 -140.332 -46.2028 -20.1518 841.889 -96.5407 62.8293 -265.982 -726.752 PRESSAVG: 1520500 704.268 41.9384 47.4809 41.9384 449.593 77.5395 58.5218 66.3945 -1091.65 GPRESSAVG: 1520500 709.19 37.3307 42.0816 45.4927 453.562 82.9075 55.4596 61.4119 -1096.88 ENERGY: 1520500 6300.0797 12313.4035 4967.5428 247.2359 -113790.9634 1531.3099 1.4102 0.0000 35404.1740 -53025.8075 310.1894 -88429.9815 -52836.5375 309.6567 -11642.5523 351.4724 454141.3540 20.7374 21.9586 SMD 1520600 -17.0875 -6.49173 -9.96595 0 -0 47.9222 PRESSURE: 1520600 -11461.6 129.328 187.362 129.328 -11341.6 -223.781 199.155 -234.708 -12582.6 GPRESSURE: 1520600 876.302 79.573 184.703 121.061 832.478 -121.856 194.44 -64.4456 -654.569 PRESSAVG: 1520600 706.522 -7.54181 -16.0215 -7.54181 346.443 28.7208 -4.4956 16.3068 -1096.78 GPRESSAVG: 1520600 707.856 -2.20557 -8.28799 -4.84265 340.926 28.3294 -3.20606 20.617 -1092.97 ENERGY: 1520600 6394.8769 12184.9026 4951.4558 250.2193 -113616.4643 1347.7323 3.0039 0.0000 35394.6249 -53089.6487 310.1057 -88484.2736 -52904.7222 310.1280 -11795.2683 351.4037 454650.7413 -14.6042 -14.7289 SMD 1520700 -16.9205 -6.39918 -9.87797 0 -0 17.0111 PRESSURE: 1520700 -11524.3 338.144 -171.986 338.144 -11742.5 468.493 -157.214 467.996 -13176.3 GPRESSURE: 1520700 630.806 186.234 18.401 209.302 283.359 396.884 80.8867 375.361 -1329.11 PRESSAVG: 1520700 680.767 164.363 21.4858 164.363 460.426 -20.1862 33.7191 -23.5523 -1228.9 GPRESSAVG: 1520700 683.655 173.288 22.8412 156.226 459.814 -26.3716 31.0966 -28.6983 -1224.87 ENERGY: 1520700 6284.6255 12321.1155 5032.1797 265.6627 -113389.3635 1147.2448 2.0487 0.0000 35202.1517 -53134.3349 308.4194 -88336.4866 -52937.6310 309.3029 -12147.7122 -138.3142 455082.1777 -29.2358 -27.1343 SMD 1520800 -16.7109 -6.51948 -10.0164 0 -0 64.738 PRESSURE: 1520800 -11215.8 317.552 -100.683 317.552 -11640.7 25.7413 -83.3582 36.8378 -13083.5 GPRESSURE: 1520800 736.5 93.0673 11.1512 122.195 468.32 133.686 -211.207 174.973 -1190.75 PRESSAVG: 1520800 683.041 108.147 47.1637 108.147 574.005 116.196 63.4045 122.1 -1118.89 GPRESSAVG: 1520800 676.922 89.3763 44.2221 116.657 579.207 117.262 56.5618 119.509 -1115.84 ENERGY: 1520800 6337.1085 12191.9564 4937.6617 247.6638 -113186.7234 1115.1854 2.2426 0.0000 35345.8196 -53009.0853 309.6781 -88354.9050 -52819.5298 309.1401 -11979.9922 4.6892 455651.4151 46.0526 46.7615 SMD 1520900 -16.7315 -6.64605 -9.73881 0 0 -32.0266 PRESSURE: 1520900 -11917.8 44.0439 13.6097 44.0439 -12204.2 72.2749 29.5987 89.344 -14032.2 GPRESSURE: 1520900 179.707 32.9999 111.101 -192.401 55.7069 106.417 -61.0197 70.3293 -1798.15 PRESSAVG: 1520900 631.789 11.8227 86.1527 11.8227 422.565 31.3714 102.326 46.7729 -1155.21 GPRESSAVG: 1520900 635.58 25.586 83.992 14.9399 439.261 35.5393 105.525 49.4709 -1160.81 ENERGY: 1520900 6489.8484 12204.0264 4976.8158 251.3676 -113142.4169 956.3155 2.0591 0.0000 35178.0502 -53083.9339 308.2082 -88261.9841 -52899.1635 309.3042 -12718.0776 -520.9134 455797.0868 -33.6181 -28.6578 SMD 1521000 -16.9777 -6.85116 -9.54971 0 0 -98.0645 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1521000 -11417.8 45.4771 194.245 45.4771 -11410.9 84.7509 207.474 95.7731 -12585.9 GPRESSURE: 1521000 930.422 115.972 -42.136 -117.822 1041.07 -35.9067 -47.8699 138.957 -481.07 PRESSAVG: 1521000 808.97 70.332 30.9753 70.332 498.735 119.766 46.4991 130.304 -1329.97 GPRESSAVG: 1521000 810.677 61.1556 26.1363 70.6541 497.747 117.073 47.099 126.233 -1327.87 TIMING: 1521000 CPU: 5999.76, 0.0228669/step Wall: 5999.76, 0.0228669/step, 36.4473 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1521000 6342.3167 12284.7579 4893.4410 263.1021 -113382.9683 1351.8004 2.2533 0.0000 35192.8290 -53052.4680 308.3377 -88245.2970 -52873.2736 309.8016 -11804.8549 496.8075 455487.0452 -7.4208 -6.4835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1521000 WRITING COORDINATES TO DCD FILE AT STEP 1521000 WRITING COORDINATES TO RESTART FILE AT STEP 1521000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1521000 FINISHED WRITING RESTART VELOCITIES SMD 1521100 -16.6698 -6.84818 -9.92527 0 -0 32.0551 PRESSURE: 1521100 -11443.7 17.3831 134.388 17.3831 -12127.5 318.044 138.544 310.151 -13300.7 GPRESSURE: 1521100 621.769 63.5518 -134.194 39.1512 143.983 362.31 18.5828 463.745 -1011.78 PRESSAVG: 1521100 706.203 1.20045 -9.6597 1.20045 505.414 149.53 -1.17011 150.68 -1172.86 GPRESSAVG: 1521100 703.466 14.259 -5.48439 3.6121 490.778 150.181 -11.3214 165.655 -1172.09 ENERGY: 1521100 6334.5089 12352.6071 4986.8786 244.6923 -113327.8780 1386.2012 2.2588 0.0000 35055.3477 -52965.3834 307.1332 -88020.7312 -52780.1572 309.0747 -12290.6408 -82.0094 455838.2412 12.9201 7.3839 SMD 1521200 -16.7743 -6.65457 -9.88936 0 -0 19.2313 PRESSURE: 1521200 -11454.3 70.4749 25.1462 70.4749 -12042 56.3695 26.7152 57.3229 -13084.8 GPRESSURE: 1521200 700.167 -79.6443 -13.2649 46.1129 84.4098 4.21665 5.09458 -16.3893 -959.673 PRESSAVG: 1521200 667.81 -40.3458 80.0356 -40.3458 376.204 127.593 83.2648 124.532 -1053 GPRESSAVG: 1521200 658.903 -55.4941 79.8177 -45.0573 379.711 128.358 95.1552 116.893 -1054.34 ENERGY: 1521200 6367.6448 12299.9964 4936.1454 241.5192 -113250.4389 1212.9765 1.4628 0.0000 35213.5030 -52977.1908 308.5188 -88190.6938 -52793.7060 308.5818 -12193.7043 -58.3653 456454.2272 -2.9959 -5.2407 SMD 1521300 -17.0992 -6.62806 -9.68796 0 0 -51.0812 PRESSURE: 1521300 -11034.5 -185.688 106.701 -185.688 -11060.2 349.745 104.351 347.341 -12515.2 GPRESSURE: 1521300 1323.37 -212.664 16.5813 -5.41581 1173.44 157.205 -194.021 141.394 -410.287 PRESSAVG: 1521300 629.795 29.9989 24.2036 29.9989 412.953 120.074 22.6871 119.421 -1081.29 GPRESSAVG: 1521300 643.211 37.9878 23.0597 29.2261 414.168 121.72 24.175 110.594 -1085.02 ENERGY: 1521300 6339.9645 12286.7079 4975.7559 233.6307 -113355.3256 1319.6740 1.8777 0.0000 35296.4858 -52901.2291 309.2459 -88197.7148 -52715.9976 309.5721 -11536.6361 695.5075 455917.2246 -12.8474 -9.2150 SMD 1521400 -16.9048 -6.62679 -9.39024 0 0 -154.854 PRESSURE: 1521400 -11583.7 97.4662 -292.815 97.4662 -11991.6 238.388 -292.102 239.832 -13881.9 GPRESSURE: 1521400 565.892 68.3987 -286.456 100.262 154.687 -71.504 -224.447 46.9947 -1681.42 PRESSAVG: 1521400 638.161 76.4886 105.755 76.4886 490.215 76.8141 106.235 78.3657 -1196.28 GPRESSAVG: 1521400 626.754 75.5565 113.693 72.0637 497.474 79.2185 118.479 87.0329 -1200.6 ENERGY: 1521400 6407.2813 12397.8281 4930.7169 253.5114 -113160.8789 1159.8253 1.5791 0.0000 35101.8813 -52908.2554 307.5409 -88010.1367 -52721.3837 309.5282 -12485.7665 -320.2811 456923.6731 -22.6332 -25.4579 SMD 1521500 -16.5765 -6.96063 -9.8994 0 -0 21.6788 PRESSURE: 1521500 -11245.6 66.4336 -126.498 66.4336 -12144.3 106.446 -129.112 103.853 -13252.8 GPRESSURE: 1521500 718.927 52.4723 -199.078 64.3353 137.538 58.3236 -124.659 147.898 -1101.6 PRESSAVG: 1521500 718.74 61.8852 27.9314 61.8852 356.442 142.438 26.6379 143.169 -1236.5 GPRESSAVG: 1521500 722.26 63.322 27.1441 58.3495 352.838 139.496 12.7844 142.38 -1229.25 ENERGY: 1521500 6424.4887 12267.2628 4960.6116 248.3317 -112979.7705 1053.4517 1.0721 0.0000 35241.5020 -52783.0500 308.7641 -88024.5520 -52597.6262 309.0747 -12214.2245 -81.7101 457183.4482 -53.7725 -51.3841 SMD 1521600 -16.778 -6.83958 -10.3868 0 -0 190.637 PRESSURE: 1521600 -11413.3 312.861 -69.8981 312.861 -11894.8 -185.137 -70.2616 -199.527 -13316 GPRESSURE: 1521600 574.736 147.054 -62.4696 166.622 202.319 -22.3153 -26.5472 60.8215 -1526.43 PRESSAVG: 1521600 606.867 70.2233 -90.6465 70.2233 432.693 171.882 -90.9895 165.423 -990.183 GPRESSAVG: 1521600 605.147 61.4046 -96.4768 77.8035 437.115 171.491 -80.8939 162.813 -994.767 ENERGY: 1521600 6477.6220 12337.4836 4966.5174 268.4179 -113298.9289 1199.7191 2.0988 0.0000 35264.5155 -52782.5545 308.9658 -88047.0700 -52596.4627 310.4815 -12208.0277 -249.7913 455498.5296 16.4592 15.8316 SMD 1521700 -16.5937 -6.49609 -10.4655 0 -0 217.656 PRESSURE: 1521700 -11923.2 296.67 135.326 296.67 -12257.3 97.5494 147.295 86.2759 -13530.8 GPRESSURE: 1521700 363.154 -109.73 54.003 162.771 337.093 9.74957 -174.899 -0.885423 -1224.63 PRESSAVG: 1521700 675.636 126.805 59.3152 126.805 410.072 62.7544 64.0884 49.0449 -1102.57 GPRESSAVG: 1521700 679.398 127.733 68.9012 125.69 409.735 64.7574 51.9246 57.338 -1099.66 ENERGY: 1521700 6430.5802 12162.7235 4964.6922 248.4283 -113124.2080 1123.7928 3.1642 0.0000 35393.7101 -52797.1167 310.0977 -88190.8267 -52612.4104 310.5344 -12570.4331 -174.7933 455921.0868 -5.6192 -3.5079 SMD 1521800 -16.898 -6.66571 -9.82688 0 0 -4.55704 PRESSURE: 1521800 -11079.7 305.917 -287.924 305.917 -11283.4 -155.803 -280.185 -168.621 -12870.1 GPRESSURE: 1521800 948.299 82.6542 -51.4303 126.893 1105.12 -144.841 -157.763 -162.209 -757.215 PRESSAVG: 1521800 556.867 7.48734 -76.4407 7.48734 463.654 46.0996 -65.5783 31.7516 -1073.36 GPRESSAVG: 1521800 549.809 17.1662 -80.7184 -2.46382 454.398 43.1524 -61.7097 22.3974 -1067.19 ENERGY: 1521800 6425.7615 12288.2279 5006.5665 257.6977 -113214.6764 1390.0201 2.1370 0.0000 35076.9705 -52767.2953 307.3226 -87844.2657 -52584.4610 309.1364 -11744.4153 432.0693 456207.4439 -17.6143 -20.9936 SMD 1521900 -17.341 -6.40511 -9.65101 0 0 -66.0008 PRESSURE: 1521900 -11738.7 354.829 -427.692 354.829 -11568.6 -263.279 -419.781 -277.377 -13109.2 GPRESSURE: 1521900 340.109 146.715 -21.9435 -41.604 512.728 -134.233 39.686 -331.694 -1327.29 PRESSAVG: 1521900 572.302 54.3328 -48.4313 54.3328 599.758 -17.5897 -39.079 -28.4226 -1092.65 GPRESSAVG: 1521900 575.8 43.5269 -43.0128 63.1074 592.558 -22.8218 -34.8685 -20.8408 -1092.16 ENERGY: 1521900 6517.6819 12238.6120 4914.8726 250.7609 -113124.8294 1272.8739 1.8917 0.0000 35309.1085 -52619.0279 309.3564 -87928.1363 -52435.4460 309.7379 -12138.8302 -158.1498 456569.6822 26.4711 25.3997 SMD 1522000 -16.5879 -6.62791 -10.4184 0 -0 200.25 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1522000 -11827.7 -27.7179 41.1595 -27.7179 -11901.7 -5.78897 46.3789 -14.5305 -13168.7 GPRESSURE: 1522000 518.683 -222.036 345.229 -96.2898 301.021 -20.5173 228.098 -39.7189 -1162.67 PRESSAVG: 1522000 600.225 34.1006 -23.0152 34.1006 481.715 -82.1047 -14.9162 -91.4305 -1078.42 GPRESSAVG: 1522000 607.619 44.6332 -21.7148 24.1102 488.951 -76.1184 -20.2865 -102.366 -1089.6 TIMING: 1522000 CPU: 6022.64, 0.0228831/step Wall: 6022.64, 0.0228831/step, 36.4667 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1522000 6464.9334 12250.5436 4975.4286 245.7939 -112923.6292 1147.3063 2.3695 0.0000 35243.1939 -52594.0600 308.7789 -87837.2539 -52408.8251 310.4964 -12299.3719 -114.3231 456487.4432 1.1732 2.3230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1522000 WRITING COORDINATES TO DCD FILE AT STEP 1522000 WRITING COORDINATES TO RESTART FILE AT STEP 1522000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1522000 FINISHED WRITING RESTART VELOCITIES SMD 1522100 -16.1506 -6.41038 -10.1661 0 -0 112.229 PRESSURE: 1522100 -11325.6 201.749 -15.7744 201.749 -11477.2 7.7569 -12.5595 -0.702709 -13505.1 GPRESSURE: 1522100 664.727 186.896 252.605 117.509 543.438 -157.409 116.33 -124.091 -1415.35 PRESSAVG: 1522100 676.049 145.357 19.3579 145.357 478.264 26.0225 20.7896 17.0346 -1130.29 GPRESSAVG: 1522100 672.684 138.084 10.0835 163.456 473.556 10.7494 18.7275 27.13 -1128.77 ENERGY: 1522100 6357.5772 12401.4292 4971.9456 252.6533 -112871.6973 1099.5521 1.2828 0.0000 35240.1531 -52547.1040 308.7523 -87787.2571 -52355.8463 309.7910 -12102.6525 -69.0619 456729.2705 8.0070 5.8223 SMD 1522200 -16.1648 -7.24393 -9.94283 0 -0 34.3346 PRESSURE: 1522200 -11153.5 -54.965 2.00712 -54.965 -11211.4 15.1846 6.44303 8.74394 -13314 GPRESSURE: 1522200 1136.88 -18.2213 72.9 -56.2988 833.748 -38.7229 50.8008 54.8423 -1051.11 PRESSAVG: 1522200 697.138 116.871 106.978 116.871 644.091 110.133 110.261 103.833 -1289.48 GPRESSAVG: 1522200 697.043 123.827 110.194 118.797 645.444 126.988 104.876 101.993 -1280.17 ENERGY: 1522200 6394.1455 12421.8041 4913.4831 268.5671 -113309.0952 1490.6730 0.6948 0.0000 35388.7102 -52431.0174 310.0539 -87819.7276 -52249.7250 310.0761 -11892.9424 306.5055 456104.8889 17.2496 20.7709 SMD 1522300 -16.56 -6.91386 -9.43347 0 0 -142.965 PRESSURE: 1522300 -11509 274.961 -75.8092 274.961 -11679.8 18.813 -67.6074 4.26821 -13106.7 GPRESSURE: 1522300 924.663 173.933 -101.596 141.942 616.177 23.315 -163.194 34.6834 -1027.87 PRESSAVG: 1522300 720.746 195.78 72.6594 195.78 636.794 -12.6565 79.9142 -25.049 -1477.5 GPRESSAVG: 1522300 729.019 194.193 71.4028 187.763 642.4 -19.3292 90.9657 -24.8555 -1477.89 ENERGY: 1522300 6411.6963 12271.7553 5021.1181 257.7318 -113183.0910 1429.1776 0.9648 0.0000 35255.6849 -52534.9624 308.8884 -87790.6472 -52347.0800 310.7876 -12098.5182 170.9893 455401.8588 -39.9855 -35.4897 SMD 1522400 -16.2162 -7.19142 -10.0784 0 -0 80.7218 PRESSURE: 1522400 -12051.1 -22.1281 187.794 -22.1281 -12052.6 48.0245 195.008 27.2891 -13712.1 GPRESSURE: 1522400 176.628 19.435 90.3206 76.9488 306.01 150.723 73.2235 -46.1656 -1591.5 PRESSAVG: 1522400 778.357 193.662 -15.0697 193.662 574.181 90.7283 -6.92862 71.7233 -1295.6 GPRESSAVG: 1522400 781.368 187.879 -18.9059 195.435 572.297 95.6641 -16.1802 61.8638 -1303.39 ENERGY: 1522400 6387.9074 12422.7212 4967.0889 259.5624 -113235.0346 1157.6832 2.9461 0.0000 35484.0643 -52553.0611 310.8893 -88037.1254 -52356.1134 310.4768 -12605.2735 -369.6190 455837.5575 18.9806 16.7572 SMD 1522500 -16.2494 -6.7146 -10.5137 0 -0 231.603 PRESSURE: 1522500 -11624 7.22981 244.098 7.22981 -11824.9 133.419 242.079 114.194 -14058.4 GPRESSURE: 1522500 665.185 84.8892 199.133 115.803 538.794 114.849 78.2839 191.84 -1493.69 PRESSAVG: 1522500 703.37 147.299 -2.62208 147.299 529.354 88.4854 1.83986 67.1916 -1264.71 GPRESSAVG: 1522500 684.761 145.368 1.18528 142.119 532.772 87.2171 4.26429 69.5434 -1259.85 ENERGY: 1522500 6432.2874 12178.4943 5010.0420 258.4821 -112925.8274 1165.5242 2.2303 0.0000 35269.7536 -52609.0134 309.0116 -87878.7671 -52419.8734 310.3726 -12502.4103 -96.5718 456163.0681 -10.6635 -14.1047 SMD 1522600 -16.8393 -6.82735 -10.4187 0 -0 198.273 PRESSURE: 1522600 -11113.1 434.816 152.581 434.816 -11908.3 161.894 155.048 145.63 -13668.8 GPRESSURE: 1522600 949.295 316.556 7.88439 238.041 264.979 66.2733 202.052 226.643 -1388.35 PRESSAVG: 1522600 799.208 140.687 -29.6644 140.687 533.927 54.0813 -30.8023 35.6915 -1415.66 GPRESSAVG: 1522600 793.597 147.252 -26.292 141.975 535.778 62.2393 -27.3278 38.5672 -1413.28 ENERGY: 1522600 6444.5775 12283.7752 5023.4336 245.9498 -113277.4015 1212.0169 2.5562 0.0000 35389.9317 -52675.1605 310.0646 -88065.0922 -52487.1388 309.8113 -12230.0672 -58.0236 455136.0912 -27.5075 -27.9701 SMD 1522700 -17.0279 -6.32462 -10.4081 0 -0 194.23 PRESSURE: 1522700 -10554.2 40.2759 -50.6066 40.2759 -10987.1 146.282 -49.6176 134.265 -12549.5 GPRESSURE: 1522700 1469.11 -68.6797 -242.42 -65.3515 1120.81 71.1673 137.097 1.01362 -397.698 PRESSAVG: 1522700 767.346 124.919 -97.004 124.919 497.248 28.9715 -94.3854 15.4681 -1370.56 GPRESSAVG: 1522700 771.307 111.407 -91.3111 128.176 499.881 20.1444 -90.2924 9.80325 -1376.53 ENERGY: 1522700 6358.9331 12442.5233 4929.7720 259.6409 -113836.0478 1705.9046 1.7878 0.0000 35465.5882 -52671.8978 310.7274 -88137.4860 -52485.8003 310.8493 -11363.6041 730.7416 454285.7604 -35.3217 -35.1143 SMD 1522800 -16.9685 -6.81171 -10.7398 0 -0 309.105 PRESSURE: 1522800 -11188.3 418.979 217.108 418.979 -11623.2 -343.903 214.365 -357.652 -13259.2 GPRESSURE: 1522800 689.885 350.903 130.689 314.766 534.738 -386.661 99.8446 -281.666 -964.118 PRESSAVG: 1522800 657.256 188.443 59.4253 188.443 547.705 87.0543 60.5058 74.7376 -1274.94 GPRESSAVG: 1522800 661.6 192.657 46.4173 187.721 547.082 85.8402 58.6574 77.5118 -1272.47 ENERGY: 1522800 6467.1982 12272.7534 4971.8011 243.8729 -113249.7807 1216.2404 2.0701 0.0000 35395.7958 -52680.0488 310.1159 -88075.8446 -52495.2772 310.6457 -12023.5618 86.8348 455561.1021 -23.3253 -21.2630 SMD 1522900 -16.527 -6.98393 -10.3295 0 -0 166.212 PRESSURE: 1522900 -11838.4 179.098 -289.529 179.098 -11841.1 36.2805 -281.313 17.1925 -14176.7 GPRESSURE: 1522900 116.412 5.32043 12.7433 -72.493 376.219 317.177 92.1047 -80.0433 -1877.09 PRESSAVG: 1522900 642.715 143.31 -112.145 143.31 584.682 -70.8359 -110.431 -84.2467 -1281.81 GPRESSAVG: 1522900 651.424 143.689 -110.435 140.081 582.452 -59.6406 -99.2326 -79.3255 -1284.91 ENERGY: 1522900 6502.4605 12207.0717 4998.7808 248.5059 -113140.2729 1010.0248 2.2596 0.0000 35485.4790 -52685.6906 310.9017 -88171.1696 -52497.8650 310.5587 -12618.7236 -461.4864 455968.6488 -18.1379 -17.0125 SMD 1523000 -16.2855 -6.69594 -10.1101 0 -0 89.6628 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1523000 -11849 311.254 -204.805 311.254 -11827.4 168.461 -195.927 147.171 -13483.6 GPRESSURE: 1523000 473.289 62.1094 148.702 109.646 390.223 189.28 46.6869 63.4263 -1556.26 PRESSAVG: 1523000 813.575 149.401 -93.9983 149.401 572.359 -76.9507 -83.5742 -97.7377 -1248.27 GPRESSAVG: 1523000 812.049 142.172 -80.422 153.243 567.755 -81.635 -90.4907 -97.8963 -1238.8 TIMING: 1523000 CPU: 6045.49, 0.0228467/step Wall: 6045.49, 0.0228467/step, 36.4023 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1523000 6461.8062 12230.7758 5059.3961 229.2795 -112888.0593 787.0050 2.4104 0.0000 35470.1499 -52647.2363 310.7674 -88117.3863 -52457.0818 310.2726 -12386.6872 -230.9156 454685.8516 45.8886 47.0031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1523000 WRITING COORDINATES TO DCD FILE AT STEP 1523000 WRITING COORDINATES TO RESTART FILE AT STEP 1523000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1523000 FINISHED WRITING RESTART VELOCITIES SMD 1523100 -16.8975 -6.46693 -9.85689 0 -0 1.3499 PRESSURE: 1523100 -11406.3 303.272 -557.871 303.272 -11790.7 34.8817 -550.833 20.1992 -13510 GPRESSURE: 1523100 891.341 226.11 -505.137 198.837 768.89 4.40775 -269.756 42.8798 -1402.76 PRESSAVG: 1523100 635.089 117.273 -98.8725 117.273 459.385 58.7484 -95.9201 40.4143 -1159.28 GPRESSAVG: 1523100 634.976 120.335 -111.686 114.438 461.329 57.905 -97.1242 40.0954 -1165.14 ENERGY: 1523100 6421.7765 12370.9879 5031.9765 259.8913 -112975.3402 867.3706 2.2707 0.0000 35284.5312 -52736.5353 309.1411 -88021.0665 -52557.2502 310.3497 -12235.6862 85.8236 453682.2290 -21.6017 -22.9449 SMD 1523200 -17.809 -6.36357 -9.93698 0 -0 28.8263 PRESSURE: 1523200 -11886.8 220.426 -175.465 220.426 -12001.7 21.5079 -168.691 3.48861 -13602.5 GPRESSURE: 1523200 396.609 249.24 -60.5301 188.514 331.501 283.294 -172.432 149.445 -1464.69 PRESSAVG: 1523200 602.979 184.676 -36.7227 184.676 688.019 87.7483 -30.2623 72.8973 -1311.41 GPRESSAVG: 1523200 600.255 190.043 -30.4806 188.887 685.308 85.242 -41.9863 75.2404 -1315.67 ENERGY: 1523200 6424.3227 12307.7157 4982.7073 255.5904 -112858.1240 873.6126 2.7328 0.0000 35222.2938 -52789.1487 308.5958 -88011.4425 -52606.8968 309.7319 -12497.0221 -245.5264 454310.8684 -6.8033 -10.0340 LDB: ============= START OF LOAD BALANCING ============== 6057.7 LDB: ============== END OF LOAD BALANCING =============== 6057.7 SMD 1523300 -17.8848 -6.02521 -10.2652 0 -0 142.508 PRESSURE: 1523300 -11428.5 252.294 -252.511 252.294 -11927.1 94.482 -251.198 74.9995 -13696.5 GPRESSURE: 1523300 667.332 93.2883 -131.794 43.7722 399.015 233.061 70.863 134.006 -1689.65 PRESSAVG: 1523300 743.47 153.698 -132.668 153.698 687.148 136.745 -129.52 120.516 -1311.56 GPRESSAVG: 1523300 730.761 151.635 -129.926 152.664 679.541 131.573 -125.108 118.905 -1308.77 ENERGY: 1523300 6463.3667 12228.8036 4998.5449 247.9319 -112935.9609 921.6969 2.5784 0.0000 35260.3731 -52812.6655 308.9295 -88073.0386 -52632.2449 309.4959 -12350.6697 -207.7692 454346.5373 39.6870 33.8451 LDB: ============= START OF LOAD BALANCING ============== 6059.98 LDB: TIME 6059.98 LOAD: AVG 1.51609 MAX 1.57405 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23531 LDB: TIME 6059.98 LOAD: AVG 1.51609 MAX 1.57405 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23531 LDB: ============== END OF LOAD BALANCING =============== 6059.98 SMD 1523400 -17.5294 -6.07374 -10.6042 0 -0 259.914 PRESSURE: 1523400 -10995.1 99.5671 -342.083 99.5671 -11715.4 217.718 -344.929 198.853 -12524.4 GPRESSURE: 1523400 1076.24 -111.685 26.9146 63.7144 552.236 229.751 135.709 156.235 -525.864 PRESSAVG: 1523400 654.268 126.696 3.2421 126.696 386.685 66.307 2.59753 47.2203 -1145.91 GPRESSAVG: 1523400 667.421 134.206 -5.64813 117.875 388.469 68.9528 9.43146 43.2818 -1148.54 ENERGY: 1523400 6325.0414 12455.5374 5039.0556 259.3064 -113425.7881 1263.1180 2.5548 0.0000 35282.6692 -52798.5052 309.1248 -88081.1744 -52611.8670 310.4892 -11744.9864 367.5385 454146.1990 -34.9844 -30.8830 SMD 1523500 -16.9721 -5.91824 -10.2417 0 -0 133.626 PRESSURE: 1523500 -10901.6 -165.731 -434.025 -165.731 -11495 97.2532 -433.872 74.366 -13329.7 GPRESSURE: 1523500 998.931 -165.669 -306.015 -243.959 551.543 48.502 -228.143 174.512 -1323.62 PRESSAVG: 1523500 738.624 3.96342 -133.143 3.96342 488.538 16.3313 -135.355 -4.87591 -1243.27 GPRESSAVG: 1523500 736.03 8.36326 -130.734 8.10118 492.999 10.5176 -125.478 -0.294139 -1241.76 ENERGY: 1523500 6442.9338 12292.5381 5017.5236 258.9326 -113204.4245 1047.0501 3.1720 0.0000 35349.5313 -52792.7430 309.7106 -88142.2744 -52607.9233 310.0437 -11908.7795 75.6184 455042.5198 -5.3680 -4.2427 SMD 1523600 -16.959 -6.20878 -9.8507 0 0 -2.53751 PRESSURE: 1523600 -11137.3 -172.776 124.644 -172.776 -11793 -92.0899 128.157 -113.2 -13267.4 GPRESSURE: 1523600 939.781 51.2457 83.4498 -42.2943 374.286 -23.5244 79.4398 -114.959 -1267.62 PRESSAVG: 1523600 790.324 -27.4281 -37.1257 -27.4281 421.492 -3.20335 -33.574 -27.5908 -1208.98 GPRESSAVG: 1523600 792.598 -36.3345 -33.8489 -18.2001 419.132 6.90728 -45.8293 -42.1711 -1194.56 ENERGY: 1523600 6400.4512 12374.9704 5011.6628 271.3610 -113062.8948 1036.9384 2.4410 0.0000 35109.4882 -52855.5818 307.6075 -87965.0700 -52663.9148 309.0660 -12065.8959 15.4831 454164.2864 0.9449 5.7227 SMD 1523700 -16.9022 -6.40883 -9.80181 0 0 -19.8661 PRESSURE: 1523700 -12062.4 319.18 288.52 319.18 -12756 -156.159 291.665 -177.639 -13868.2 GPRESSURE: 1523700 264.128 165.566 118.091 283.922 -259.844 -206.905 143.503 15.0908 -1682.95 PRESSAVG: 1523700 714.413 -27.113 29.6323 -27.113 476.131 7.38256 31.2247 -10.9905 -1103.84 GPRESSAVG: 1523700 719.256 -30.8465 23.7234 -31.2894 486.541 4.45879 31.8977 -2.87877 -1109.73 ENERGY: 1523700 6390.2685 12231.9899 5006.6714 247.8592 -112961.6798 922.5729 1.9050 0.0000 35307.1795 -52853.2334 309.3395 -88160.4129 -52659.2135 309.6693 -12895.5603 -559.5560 455029.6793 28.9005 32.0216 SMD 1523800 -17.2642 -6.68571 -10.1114 0 -0 87.3333 PRESSURE: 1523800 -11602.3 53.5407 282.741 53.5407 -12300.5 59.2639 284.799 45.8944 -12731 GPRESSURE: 1523800 611.21 144.92 329.85 221.546 293.548 -11.1837 104.586 -8.99328 -623.883 PRESSAVG: 1523800 791.862 88.4218 11.7442 88.4218 368.943 99.8314 14.9326 80.1367 -1189.16 GPRESSAVG: 1523800 784.117 88.0167 11.4274 86.2519 373.902 103.388 5.97773 84.742 -1192.32 ENERGY: 1523800 6375.3967 12235.1388 4962.8782 245.9348 -113316.7256 1210.5053 2.3075 0.0000 35368.6595 -52915.9047 309.8782 -88284.5642 -52733.3829 309.3917 -12211.2801 93.6251 454517.9230 -9.4515 -11.4349 SMD 1523900 -17.4203 -6.02512 -10.2076 0 -0 120.4 PRESSURE: 1523900 -11267.4 -280.891 112.915 -280.891 -11977.2 -61.6721 117.647 -72.7401 -13453.7 GPRESSURE: 1523900 1018.46 -207.727 143.09 -162.001 480.871 41.0551 97.6677 -47.1607 -1183.62 PRESSAVG: 1523900 699.047 78.9839 -4.85428 78.9839 467.106 113.81 -1.54022 101.787 -1168.77 GPRESSAVG: 1523900 700.271 83.6255 9.17132 76.8399 451.058 112.388 10.1213 95.2535 -1168.95 ENERGY: 1523900 6420.2879 12158.0827 4986.5843 254.4570 -113189.7334 1159.8131 2.2306 0.0000 35279.5648 -52928.7131 309.0976 -88208.2778 -52747.2210 310.0357 -12232.7686 105.2366 455514.8190 -0.8705 -5.8744 SMD 1524000 -17.2519 -6.1029 -10.233 0 -0 128.878 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1524000 -12141.5 241.845 -80.2939 241.845 -11833.9 -277.199 -73.7308 -286.067 -13897.6 GPRESSURE: 1524000 341.047 215.277 -78.6688 232.441 333.027 -72.3918 54.0014 -209.887 -1799.02 PRESSAVG: 1524000 762.244 9.45152 42.8966 9.45152 486.629 -16.3548 45.9394 -27.835 -1189.91 GPRESSAVG: 1524000 758.841 12.1298 41.6886 13.3576 480.61 -17.3603 36.4343 -21.6012 -1194.26 TIMING: 1524000 CPU: 6068.38, 0.0228963/step Wall: 6068.38, 0.0228963/step, 36.4751 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1524000 6387.6673 12264.7070 5000.1432 253.8905 -113087.2936 935.4943 2.3703 0.0000 35321.6187 -52921.4024 309.4661 -88243.0211 -52729.1207 308.7488 -12624.3351 -374.9817 455649.7748 19.6533 15.0653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1524000 WRITING COORDINATES TO DCD FILE AT STEP 1524000 WRITING COORDINATES TO RESTART FILE AT STEP 1524000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1524000 FINISHED WRITING RESTART VELOCITIES SMD 1524100 -16.5136 -6.64692 -9.95475 0 -0 31.8747 PRESSURE: 1524100 -11704.4 -33.0296 354.048 -33.0296 -11355 171.126 356.857 157.36 -13546.4 GPRESSURE: 1524100 812.724 -49.6699 234.193 -110.147 720.986 155.323 297.461 -46.3193 -1353.08 PRESSAVG: 1524100 718.208 -0.105018 49.7849 -0.105018 576.064 -45.3021 50.7448 -57.2907 -1245.17 GPRESSAVG: 1524100 722.662 -3.92606 42.3949 -3.68269 582.818 -47.4846 53.9106 -48.8933 -1248.93 ENERGY: 1524100 6481.8804 12116.7141 4931.0136 239.6651 -113321.1200 1267.0886 2.8977 0.0000 35391.8921 -52889.9684 310.0817 -88281.8605 -52711.1705 309.6343 -12201.9375 60.2104 454228.8372 16.3664 18.8482 SMD 1524200 -16.5598 -7.00586 -9.91253 0 -0 16.858 PRESSURE: 1524200 -11535.3 127.508 -86.5664 127.508 -11147.1 35.0058 -77.6344 25.7538 -13081.3 GPRESSURE: 1524200 817.066 -47.5112 3.73541 -27.0711 873.222 49.2815 0.598896 -47.9038 -785.63 PRESSAVG: 1524200 832.663 -1.38316 -29.9726 -1.38316 479.618 -72.3373 -24.7559 -81.4806 -1286.74 GPRESSAVG: 1524200 830.588 3.76975 -33.716 2.19825 484.94 -65.8312 -19.6816 -92.4012 -1280.34 ENERGY: 1524200 6418.9294 12183.1300 4970.3573 239.1577 -113222.9656 1208.1488 2.2683 0.0000 35395.8765 -52805.0976 310.1167 -88200.9742 -52615.4673 309.9180 -11921.2337 301.5528 454708.7729 8.5125 11.7304 SMD 1524300 -16.4134 -6.99146 -10.2424 0 -0 131.109 PRESSURE: 1524300 -12114.3 407.202 -53.7397 407.202 -11975.7 -10.2226 -44.4147 -18.6532 -13160.5 GPRESSURE: 1524300 251.323 134.222 12.0489 128.542 363.377 -38.4809 -82.7693 161.551 -1133.36 PRESSAVG: 1524300 685.413 122.566 -85.5399 122.566 581.231 -17.4832 -75.1125 -27.8725 -1333.26 GPRESSAVG: 1524300 689.642 110.611 -83.6913 132.516 580.361 -23.2065 -78.996 -25.5027 -1330.02 ENERGY: 1524300 6402.0437 12236.1878 4981.1437 250.8721 -113326.7010 1164.2178 1.8892 0.0000 35408.5588 -52881.7880 310.2278 -88290.3468 -52698.0144 310.2409 -12416.8147 -172.8865 455080.3411 -22.2045 -20.0066 SMD 1524400 -16.3563 -6.36241 -10.1478 0 -0 97.8874 PRESSURE: 1524400 -11580.6 183.522 -97.9364 183.522 -11870.1 -218.102 -95.949 -224.502 -13377.1 GPRESSURE: 1524400 595.975 184.364 -237.503 86.0729 604.092 -204.457 -189.849 -219.168 -1333.14 PRESSAVG: 1524400 610.699 105.346 -112.099 105.346 628.122 -16.4133 -106.342 -23.8269 -1120.51 GPRESSAVG: 1524400 603.132 112.886 -113.476 85.0905 624.925 -8.15827 -119.353 -28.8537 -1118.3 ENERGY: 1524400 6325.1490 12258.2671 4991.8249 244.2317 -113295.7209 1197.7402 1.3675 0.0000 35485.2326 -52791.9079 310.8995 -88277.1405 -52598.7778 309.8471 -12275.9403 -44.3572 456173.1813 39.4356 36.5857 SMD 1524500 -16.8243 -6.09774 -10.1036 0 -0 82.1836 PRESSURE: 1524500 -11696.3 78.8575 92.3134 78.8575 -11437.9 172.137 95.9481 164.137 -13394.5 GPRESSURE: 1524500 453.686 83.894 127.367 183.402 575.721 -44.3184 -61.9668 118.153 -1429.93 PRESSAVG: 1524500 633.113 104.5 62.9728 104.5 580.297 52.0032 66.7285 45.0519 -1268.1 GPRESSAVG: 1524500 638.135 107.659 63.4443 114.417 580.304 39.649 76.2377 53.7195 -1278.09 ENERGY: 1524500 6400.8258 12353.8094 4940.0431 249.0996 -113098.2368 1194.1256 1.3220 0.0000 35172.3903 -52786.6211 308.1586 -87959.0113 -52598.7533 309.6186 -12176.2326 -133.5087 456160.5814 -18.2287 -19.8835 SMD 1524600 -16.7152 -6.28388 -9.9542 0 -0 29.9461 PRESSURE: 1524600 -11613.4 257.466 -175.722 257.466 -11172.2 -58.0019 -177.212 -71.3355 -13340.2 GPRESSURE: 1524600 602.852 30.3975 -275.116 60.8247 931.274 79.708 -146.89 96.3975 -1237.53 PRESSAVG: 1524600 754.28 170.094 -103.551 170.094 556.533 28.2659 -103.4 18.9099 -1194.75 GPRESSAVG: 1524600 759.013 163.044 -108.516 162.415 560.9 26.493 -91.459 9.37505 -1194.64 ENERGY: 1524600 6491.1968 12308.1135 5032.0712 222.8421 -113315.3587 1206.8876 2.2210 0.0000 35266.0585 -52785.9680 308.9793 -88052.0265 -52599.0040 310.0728 -12041.9314 98.8671 455572.6828 38.6892 41.7573 SMD 1524700 -16.5568 -6.55843 -9.90788 0 -0 13.5075 PRESSURE: 1524700 -11908.5 192.354 -23.7077 192.354 -11768.4 131.444 -28.0331 114.107 -13661.1 GPRESSURE: 1524700 292.24 37.925 68.9953 128.626 384.079 109.431 -100.549 190.775 -1459.25 PRESSAVG: 1524700 637.679 143.587 -57.1453 143.587 618.694 -21.3612 -59.9051 -34.6704 -1187.07 GPRESSAVG: 1524700 637.036 145.743 -60.5505 149.962 614.311 -18.6196 -63.9945 -31.3212 -1186.17 ENERGY: 1524700 6482.7322 12368.2533 5003.6749 255.7168 -113511.0756 1197.8107 3.8668 0.0000 35330.8318 -52868.1891 309.5468 -88199.0209 -52684.1770 309.8918 -12446.0287 -260.9770 455972.0653 23.1022 21.7260 SMD 1524800 -16.3864 -6.33229 -10.0153 0 -0 50.4715 PRESSURE: 1524800 -11636.5 430.773 34.1492 430.773 -11785.6 -1.09124 33.8482 -17.0696 -12947.7 GPRESSURE: 1524800 538.727 152.654 88.2004 421.594 449.388 49.8932 81.8134 81.8497 -1035.88 PRESSAVG: 1524800 763.547 74.4743 82.4448 74.4743 486.04 0.342463 80.2467 -16.7017 -1214.51 GPRESSAVG: 1524800 752.482 67.2928 95.4021 68.6687 495.149 3.29786 62.3728 -19.3471 -1211.41 ENERGY: 1524800 6428.8502 12352.0490 5034.1357 223.9737 -113269.5289 1206.1907 3.5405 0.0000 35140.9159 -52879.8733 307.8828 -88020.7892 -52699.5268 309.7106 -12123.2705 -15.9219 454978.2038 11.6914 12.0737 SMD 1524900 -16.7273 -6.27742 -10.5471 0 -0 234.88 PRESSURE: 1524900 -11928.2 320.15 -121.494 320.15 -11746.2 143.398 -130.308 125.392 -12874.3 GPRESSURE: 1524900 544.287 37.0663 -186.566 25.2233 684.954 77.3338 -27.7941 -4.67628 -822.863 PRESSAVG: 1524900 658.024 47.7442 -53.3417 47.7442 517.177 58.5799 -59.526 40.808 -1178.04 GPRESSAVG: 1524900 661.809 52.3985 -51.3604 52.0779 513.675 45.1145 -40.3771 49.9007 -1172.1 ENERGY: 1524900 6482.6092 12349.9898 5070.2236 231.7668 -113622.4051 1286.4856 3.0537 0.0000 35325.8844 -52872.3920 309.5034 -88198.2763 -52691.6270 309.8085 -12182.9139 135.4596 454422.1160 -0.9468 1.1270 SMD 1525000 -16.9823 -5.82074 -10.3228 0 -0 156.594 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1525000 -11741.3 262.61 -21.8973 262.61 -11560.7 64.6267 -30.2712 56.2547 -13230 GPRESSURE: 1525000 703.714 104.78 -23.9359 16.0325 656.373 5.60627 61.0599 -159.367 -1089.65 PRESSAVG: 1525000 648.049 116.395 -44.0135 116.395 665.997 48.9093 -53.7702 36.6864 -1189.35 GPRESSAVG: 1525000 654.128 122.077 -54.1546 113.947 655.228 57.4046 -55.5261 26.1502 -1190.06 TIMING: 1525000 CPU: 6091.27, 0.0228834/step Wall: 6091.27, 0.0228834/step, 36.4482 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1525000 6493.1548 12369.4212 4985.0627 238.0562 -113584.4238 1358.2537 2.7058 0.0000 35232.2686 -52905.5009 308.6832 -88137.7695 -52724.0860 310.0150 -12177.3355 90.1471 453924.5976 41.5656 39.7656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1525000 WRITING COORDINATES TO DCD FILE AT STEP 1525000 WRITING COORDINATES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART VELOCITIES SMD 1525100 -16.9694 -6.03757 -10.3132 0 -0 152.924 PRESSURE: 1525100 -11782.6 412.364 -153.687 412.364 -11986.2 -106.64 -147.32 -111.336 -13273.7 GPRESSURE: 1525100 642.243 258.846 -87.7391 249.766 395.537 -72.3666 -37.4523 -70.7897 -1043.76 PRESSAVG: 1525100 721.722 129.819 -34.0391 129.819 414.869 42.3558 -35.1435 38.7827 -1207.53 GPRESSAVG: 1525100 716.076 122.907 -33.1158 139.517 422.654 37.5477 -42.3437 50.7355 -1215.2 ENERGY: 1525100 6367.5503 12305.2295 5014.5382 234.1387 -113178.8058 1072.0431 3.2898 0.0000 35317.2450 -52864.7714 309.4277 -88182.0163 -52684.6484 310.9366 -12347.5220 -1.9949 454863.0753 -23.6470 -25.4893 SMD 1525200 -16.4581 -6.22103 -10.4174 0 -0 188.791 PRESSURE: 1525200 -11291.8 -109.234 -222.808 -109.234 -12739.8 46.145 -215.618 39.6475 -13117.8 GPRESSURE: 1525200 893.009 -58.6486 -113.58 -179.076 62.3119 134.666 -89.7025 44.2048 -1336.16 PRESSAVG: 1525200 788.231 33.1881 -71.2998 33.1881 420.766 102.377 -63.161 95.3195 -1163.67 GPRESSAVG: 1525200 789.072 37.3538 -76.2963 29.5763 429.926 115.955 -57.443 89.6703 -1165.72 ENERGY: 1525200 6369.0042 12280.6070 5013.6383 235.1001 -113679.6536 1299.2826 2.1933 0.0000 35595.2367 -52884.5915 311.8633 -88479.8282 -52689.5973 310.5204 -12383.1197 -126.9470 454891.4168 15.1077 17.7605 SMD 1525300 -16.2591 -6.27907 -10.069 0 -0 67.3912 PRESSURE: 1525300 -11304.2 179.608 -105.98 179.608 -12194.6 -72.8657 -93.2709 -88.8104 -13031.4 GPRESSURE: 1525300 554.08 321.056 -121.279 108.973 309.019 -2.59277 53.5443 226.679 -1407.19 PRESSAVG: 1525300 820.751 39.2892 -60.3162 39.2892 418.22 35.6349 -48.0063 22.842 -1196.98 GPRESSAVG: 1525300 815.431 44.9457 -57.0804 26.727 410.78 30.718 -50.0292 25.9363 -1192.63 ENERGY: 1525300 6391.4051 12263.4137 5009.9545 234.4601 -113279.8848 1161.7296 1.2663 0.0000 35296.8411 -52920.8142 309.2490 -88217.6553 -52734.5019 308.9693 -12176.7523 -181.3643 456040.0736 13.9984 11.1947 SMD 1525400 -16.7629 -6.66248 -10.2354 0 -0 124.87 PRESSURE: 1525400 -11262.4 269.532 151.111 269.532 -12165.1 50.7093 159.229 40.7834 -13290.7 GPRESSURE: 1525400 646.208 245.332 123.526 -7.7268 338.763 -8.30432 112.052 -73.8957 -1394.46 PRESSAVG: 1525400 636.572 53.079 57.0785 53.079 374.389 3.489 69.4664 -11.0378 -1044.15 GPRESSAVG: 1525400 644.297 44.8578 65.093 58.2985 372.238 6.05636 65.6118 -18.3038 -1039.87 ENERGY: 1525400 6371.8138 12106.6277 4978.4261 236.6677 -113103.8035 1064.1213 1.2657 0.0000 35481.6327 -52863.2486 310.8680 -88344.8813 -52670.1279 309.8009 -12239.4171 -136.4958 456139.7049 -11.0634 -7.7795 SMD 1525500 -16.7476 -6.41766 -10.3937 0 -0 179.505 PRESSURE: 1525500 -10770.7 239.189 -539.005 239.189 -12277.5 1.18476 -530.303 -4.99964 -13670.1 GPRESSURE: 1525500 1008.29 -20.5509 -298.791 168.589 353.708 -84.7524 -400.89 51.0254 -1560.41 PRESSAVG: 1525500 765 147.781 -93.9024 147.781 504.486 31.9412 -87.2278 26.2573 -1162.62 GPRESSAVG: 1525500 756.256 145.661 -86.7173 154.559 502.484 37.3789 -95.1754 24.612 -1159.81 ENERGY: 1525500 6402.1298 12230.6976 4951.8595 242.5259 -113103.7366 1002.0709 3.0105 0.0000 35466.7314 -52804.7109 310.7374 -88271.4423 -52617.1738 309.4195 -12239.4145 -66.1366 455686.9465 35.6233 32.9774 SMD 1525600 -17.0601 -6.65813 -10.1727 0 -0 102.384 PRESSURE: 1525600 -11155.4 221.655 -178.407 221.655 -11750.9 383.383 -170.484 362.759 -13221 GPRESSURE: 1525600 1008.37 191.448 -0.465578 126.571 833.086 207.487 61.8611 35.2532 -814.225 PRESSAVG: 1525600 743.352 54.0344 -95.3098 54.0344 418.172 -41.2419 -88.7099 -56.7643 -1181.1 GPRESSAVG: 1525600 750.267 51.6886 -102.59 56.2692 426.428 -52.3712 -75.2124 -55.2546 -1185.15 ENERGY: 1525600 6347.8861 12228.0572 4989.5042 228.0690 -113249.6611 1362.7389 2.8798 0.0000 35239.2453 -52851.2807 308.7444 -88090.5260 -52667.0624 309.3826 -12042.4551 342.4088 455128.7419 -6.5267 -2.8182 SMD 1525700 -17.0232 -6.85703 -10.3764 0 -0 172.781 PRESSURE: 1525700 -11222.8 421.072 -119.368 421.072 -12171.3 204.016 -119.438 182.788 -13426.4 GPRESSURE: 1525700 888.721 237.339 -105.444 248.079 584.476 176.025 -41.8114 35.6221 -1060.74 PRESSAVG: 1525700 691.627 167.712 -64.5997 167.712 461.974 -40.5579 -60.3089 -59.3465 -1201.62 GPRESSAVG: 1525700 698.974 169.344 -63.2045 167.21 451.76 -32.5209 -65.0659 -60.4861 -1203.97 ENERGY: 1525700 6377.2626 12258.4997 4964.7297 261.9302 -113629.6441 1461.6382 1.7478 0.0000 35407.0465 -52896.7895 310.2145 -88303.8360 -52712.2464 309.7247 -12273.4785 137.4845 454082.7025 -16.0051 -17.7441 SMD 1525800 -16.7781 -6.48392 -10.3941 0 -0 178.579 PRESSURE: 1525800 -11671.8 338.815 215.815 338.815 -12403.2 -195.318 217.679 -221.188 -12861.6 GPRESSURE: 1525800 554.414 80.9478 81.6312 16.3965 58.9201 -115.879 91.8989 -290.635 -1014.92 PRESSAVG: 1525800 655.687 49.1537 -78.9638 49.1537 473.077 -16.3886 -76.2505 -39.77 -1091.92 GPRESSAVG: 1525800 655.243 50.2415 -90.882 36.965 479.11 -20.0897 -70.9437 -30.8787 -1100.98 ENERGY: 1525800 6411.7139 12303.6317 5041.3368 265.5865 -113350.0800 1118.4397 3.1839 0.0000 35329.1803 -52877.0072 309.5323 -88206.1875 -52687.1471 310.5845 -12312.2105 -133.8608 455489.5211 12.2796 11.1238 SMD 1525900 -17.0652 -6.69395 -10.4965 0 -0 213.814 PRESSURE: 1525900 -12544.1 74.5929 -156.987 74.5929 -12571.8 -406.429 -151.47 -430.188 -13163.1 GPRESSURE: 1525900 140.941 90.5637 -28.7613 165.349 -364.202 -324.016 33.1211 -115.619 -1130.68 PRESSAVG: 1525900 667.907 130.037 -22.8371 130.037 418.097 -18.0795 -19.5231 -45.0068 -1109.13 GPRESSAVG: 1525900 662.849 139.402 -16.5274 138.248 417.57 -14.0166 -32.1732 -48.2287 -1101.06 ENERGY: 1525900 6532.5514 12262.0774 5012.4451 236.4415 -113168.2084 979.9723 3.7474 0.0000 35268.6474 -52872.3260 309.0020 -88140.9733 -52691.8417 309.9251 -12759.6672 -451.3128 456429.0008 -7.7091 -6.8795 SMD 1526000 -16.7648 -6.24749 -10.0999 0 -0 75.696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1526000 -11515.2 15.7144 -219.129 15.7144 -11957.8 -142.704 -204.74 -175.107 -13126.6 GPRESSURE: 1526000 827.736 -103.954 -212.071 4.64803 187.838 -281.577 -47.9662 -212.554 -937.365 PRESSAVG: 1526000 755.849 44.65 27.8688 44.65 394.92 -154.483 37.0251 -179.285 -1013.47 GPRESSAVG: 1526000 749.341 40.2615 27.0161 52.8208 390.936 -157.606 41.5835 -182.979 -1014.29 TIMING: 1526000 CPU: 6114.1, 0.0228318/step Wall: 6114.1, 0.0228318/step, 36.3597 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1526000 6328.6041 12284.3636 5000.0044 242.7761 -113316.1899 1340.6919 4.6739 0.0000 35228.4201 -52886.6558 308.6495 -88115.0759 -52697.4116 309.6496 -12199.8708 26.0697 455064.2204 45.7676 41.9962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1526000 WRITING COORDINATES TO DCD FILE AT STEP 1526000 WRITING COORDINATES TO RESTART FILE AT STEP 1526000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1526000 FINISHED WRITING RESTART VELOCITIES SMD 1526100 -16.7522 -6.79839 -10.1893 0 -0 106.42 PRESSURE: 1526100 -11238 565.198 162.036 565.198 -11941 128.773 173.527 97.017 -12801.3 GPRESSURE: 1526100 898.073 322.865 150.123 381.7 643.646 -98.0344 155.94 -101.465 -865.024 PRESSAVG: 1526100 670.334 129.042 9.99154 129.042 412.471 -78.4895 21.2408 -110.783 -1093.16 GPRESSAVG: 1526100 667.174 131.378 3.51086 122.576 416.409 -76.902 28.6443 -113.725 -1088.81 ENERGY: 1526100 6275.4194 12207.6858 5060.7057 239.9820 -113240.1248 1247.1866 4.0992 0.0000 35292.1607 -52912.8853 309.2080 -88205.0460 -52723.7198 309.7430 -11993.4557 225.5647 455186.5493 -3.4532 -1.7439 SMD 1526200 -16.7906 -6.36254 -9.65239 0 0 -80.4599 PRESSURE: 1526200 -11391.7 407.875 250.162 407.875 -11857.7 -86.0495 256.356 -112.509 -13390.9 GPRESSURE: 1526200 505.866 322.194 152.299 339.255 627.525 -171.629 112.455 -134.959 -1247.25 PRESSAVG: 1526200 699.551 146.295 108.977 146.295 402.882 8.69548 118.034 -22.1338 -1196.56 GPRESSAVG: 1526200 705.873 138.045 113.542 151.991 404.115 5.46477 115.655 -9.43776 -1204.04 ENERGY: 1526200 6432.3159 12285.5716 4981.9877 247.7941 -113239.8795 1137.5823 2.9154 0.0000 35284.7051 -52867.0076 309.1426 -88151.7127 -52684.6784 309.6571 -12213.4607 -37.9528 454595.9327 -31.3751 -31.3519 SMD 1526300 -17.4589 -6.27846 -9.71643 0 0 -58.5611 PRESSURE: 1526300 -11974.2 -44.8717 -18.2128 -44.8717 -12085.1 52.9946 -7.10244 32.3129 -13585.3 GPRESSURE: 1526300 40.972 -37.9216 99.753 6.98112 145.175 -44.7886 14.3872 -49.114 -1609.67 PRESSAVG: 1526300 690.446 144.161 60.1603 144.161 604.324 47.1547 66.8008 24.5692 -1126.6 GPRESSAVG: 1526300 684.835 141.459 58.5507 140.455 598.244 58.3516 72.5078 12.3541 -1119.35 ENERGY: 1526300 6458.4641 12293.8258 5047.7852 245.4360 -113406.9955 1144.4230 1.4309 0.0000 35348.1556 -52867.4750 309.6986 -88215.6306 -52687.6871 310.3649 -12548.1814 -474.5090 454808.6603 56.0554 54.5755 SMD 1526400 -17.2192 -6.1585 -10.4049 0 -0 180.275 PRESSURE: 1526400 -10874 324.862 50.4288 324.862 -11527 -54.598 48.682 -64.5411 -12854.9 GPRESSURE: 1526400 1323.33 147.419 125.084 129.314 857.373 104.103 137.702 44.1941 -992.619 PRESSAVG: 1526400 794.531 129.38 121.289 129.38 368.194 24.9033 127.608 8.12789 -1197.92 GPRESSAVG: 1526400 799.291 132.239 123.264 134.693 372.813 19.6953 126.364 11.3679 -1201.29 ENERGY: 1526400 6412.5254 12255.6161 5022.9970 240.3646 -113550.3637 1376.9997 0.7416 0.0000 35443.2495 -52797.8698 310.5317 -88241.1193 -52610.4698 310.5510 -11751.9452 396.0297 454917.4013 -11.7322 -9.7292 SMD 1526500 -16.7336 -6.03126 -10.5482 0 -0 229.71 PRESSURE: 1526500 -11159.7 266.433 285.403 266.433 -12314.1 -387.062 284.397 -396.025 -12960.3 GPRESSURE: 1526500 724 311.186 396.044 317.386 244.097 -233.423 273.78 -6.40164 -894.959 PRESSAVG: 1526500 701.316 85.9267 141.111 85.9267 305.832 -42.8002 138.899 -50.3643 -1130.47 GPRESSAVG: 1526500 714.867 97.9372 151.888 79.3381 308.388 -43.8865 123.369 -41.2269 -1129.23 ENERGY: 1526500 6359.9629 12237.0855 5048.8434 237.0822 -113308.1678 1240.0283 1.2207 0.0000 35327.4882 -52856.4565 309.5175 -88183.9447 -52668.7012 310.4495 -12144.6975 24.3795 455110.2222 -41.1072 -35.3249 SMD 1526600 -16.7988 -6.73844 -9.71914 0 0 -58.6595 PRESSURE: 1526600 -11146.8 -303.033 -279.152 -303.033 -12167.2 43.7223 -278.475 34.7907 -13620.9 GPRESSURE: 1526600 666.398 -21.7731 -259.593 -5.06921 182.263 78.2476 111.067 46.5451 -1341.89 PRESSAVG: 1526600 809.197 63.2519 100.712 63.2519 388.706 -12.3953 105.55 -19.2511 -1107.5 GPRESSAVG: 1526600 798.364 52.4195 92.7634 66.7014 390.705 -9.44239 112.956 -35.512 -1108.21 ENERGY: 1526600 6499.6801 12420.5925 4999.2693 239.2011 -113520.1256 1050.7022 1.2361 0.0000 35403.9444 -52905.4999 310.1873 -88309.4443 -52718.4717 310.1511 -12311.6345 -164.4098 454664.9412 30.1349 26.9514 SMD 1526700 -16.3715 -6.70432 -9.29717 0 0 -205.6 PRESSURE: 1526700 -11573.3 42.2179 117.087 42.2179 -12224.7 344.798 116.267 337.842 -13526.8 GPRESSURE: 1526700 902.854 113.473 291.401 88.3775 474.481 75.2604 317.231 208.313 -1323.3 PRESSAVG: 1526700 788.18 112.709 -3.53008 112.709 511.364 86.1691 -3.11531 77.2853 -1253.86 GPRESSAVG: 1526700 780.268 113.955 1.43357 98.4845 509.32 80.0429 -4.31467 77.5683 -1247.94 ENERGY: 1526700 6408.9935 12413.9829 5015.0973 261.8088 -113425.2863 1233.0593 0.8820 0.0000 35151.8699 -52939.5926 307.9788 -88091.4625 -52748.5732 310.2946 -12441.5948 18.0104 454591.7232 15.2287 13.8818 SMD 1526800 -16.1235 -7.12338 -9.61429 0 0 -95.7788 PRESSURE: 1526800 -11540.3 145.905 -23.6531 145.905 -11426.3 365.629 -19.2129 344.461 -12989.8 GPRESSURE: 1526800 952.829 197.171 -85.4742 133.637 797.637 309.454 -12.2753 375.217 -868.958 PRESSAVG: 1526800 673.059 193.389 29.9288 193.389 456.548 49.631 31.2445 36.0737 -1156.24 GPRESSAVG: 1526800 687.627 194.165 29.8371 197.585 446.839 49.3035 26.6674 37.3686 -1162.39 ENERGY: 1526800 6323.5617 12291.3769 4994.0866 213.0145 -113431.1996 1328.6008 1.8971 0.0000 35316.6948 -52961.9673 309.4229 -88278.6621 -52776.4450 309.8043 -11985.4594 293.8360 455221.8980 -8.8765 -9.3069 SMD 1526900 -16.3153 -6.99457 -9.98997 0 -0 34.38 PRESSURE: 1526900 -11709.7 379.752 53.1196 379.752 -11979.5 105.377 61.726 80.2358 -13289.3 GPRESSURE: 1526900 464.151 361.56 -118.116 183.486 200.316 -54.6541 -38.9589 178.961 -1439.31 PRESSAVG: 1526900 690.095 123.191 -8.20088 123.191 470.93 67.5732 -2.80695 42.8251 -1193.42 GPRESSAVG: 1526900 681.36 119.17 -15.3343 121.367 461.715 65.0718 7.64132 51.3482 -1200.1 ENERGY: 1526900 6418.7478 12334.6021 4989.0751 241.3029 -113427.2984 1200.6877 2.4786 0.0000 35321.7876 -52918.6166 309.4675 -88240.4042 -52732.6597 309.5750 -12326.1443 -258.2819 455932.3827 -10.7988 -19.0069 SMD 1527000 -16.7923 -6.48825 -9.98207 0 -0 31.2893 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1527000 -11040.5 517.839 105.018 517.839 -11666.8 437.271 108.443 416.645 -13739.8 GPRESSURE: 1527000 1186.22 145.068 75.583 207.233 555.308 416.962 32.7875 411.882 -1535.17 PRESSAVG: 1527000 787.126 230.911 118.316 230.911 455.48 115.129 124.932 91.8519 -1233.01 GPRESSAVG: 1527000 789.026 229.482 124.985 234.434 468.276 122.518 126.342 83.4316 -1227.58 TIMING: 1527000 CPU: 6137.01, 0.0229141/step Wall: 6137.01, 0.0229141/step, 36.4843 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1527000 6344.0524 12247.6587 5013.9337 250.2972 -113525.7380 1362.3281 2.9359 0.0000 35273.5865 -53030.9455 309.0452 -88304.5321 -52847.2235 309.6712 -12149.0596 68.7843 455567.6175 3.1983 9.9064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1527000 WRITING COORDINATES TO DCD FILE AT STEP 1527000 WRITING COORDINATES TO RESTART FILE AT STEP 1527000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1527000 FINISHED WRITING RESTART VELOCITIES SMD 1527100 -17.3581 -6.57966 -10.1217 0 -0 79.4486 PRESSURE: 1527100 -10779.1 386.586 353.657 386.586 -11524.8 104.103 351.842 93.9256 -13372.2 GPRESSURE: 1527100 1323.55 103.951 198.358 161.272 606.666 176.012 158.096 -16.6271 -1170.95 PRESSAVG: 1527100 763.327 242.847 31.3808 242.847 518.281 81.8714 29.6389 66.595 -1276.69 GPRESSAVG: 1527100 766.953 252.911 28.9024 232.675 524.464 77.6862 22.2965 68.7087 -1268.87 ENERGY: 1527100 6314.2222 12304.5154 5054.5627 255.5054 -113690.1236 1493.1645 1.3700 0.0000 35341.4874 -52925.2960 309.6401 -88266.7834 -52734.0951 310.0726 -11892.0050 253.0870 456064.0339 1.6389 7.5170 SMD 1527200 -16.8475 -6.41624 -10.2735 0 -0 131.838 PRESSURE: 1527200 -11233.5 35.5742 279.098 35.5742 -11862 198.968 280.113 189.501 -13888.9 GPRESSURE: 1527200 1162.53 51.3386 0.016179 56.6027 630.773 159.978 -18.0557 66.3377 -1683.73 PRESSAVG: 1527200 746.123 173.72 99.1065 173.72 524.364 108.127 100.066 99.0315 -1277.98 GPRESSAVG: 1527200 745.986 173.337 88.844 182.357 530.824 113.864 99.4014 96.1257 -1285.88 ENERGY: 1527200 6396.8384 12219.4392 4973.6574 244.1957 -113569.1935 1459.9003 0.5946 0.0000 35422.5505 -52852.0175 310.3504 -88274.5681 -52666.0521 309.9423 -12328.1150 36.5220 455992.6073 -2.4985 -3.0222 LDB: ============= START OF LOAD BALANCING ============== 6149.23 LDB: ============== END OF LOAD BALANCING =============== 6149.23 SMD 1527300 -17.2361 -6.63912 -10.2439 0 -0 121.205 PRESSURE: 1527300 -12489 52.4177 93.2411 52.4177 -12430.7 31.7508 100.751 18.2564 -14344.1 GPRESSURE: 1527300 141.549 32.458 -207.557 288.682 292.154 113.664 -24.1971 109.246 -2071.39 PRESSAVG: 1527300 774.615 172.022 -27.9281 172.022 636.489 15.7672 -21.6103 3.54018 -1394.85 GPRESSAVG: 1527300 772.565 167.346 -20.2027 179.83 631.952 7.26324 -20.9734 13.1484 -1394.56 ENERGY: 1527300 6529.8544 12294.5811 5053.8581 271.0662 -113428.5373 1229.8727 1.6528 0.0000 35171.9924 -52875.6596 308.1551 -88047.6520 -52691.1508 310.1390 -13087.9448 -545.8966 456822.5543 5.4176 3.3178 LDB: ============= START OF LOAD BALANCING ============== 6151.51 LDB: TIME 6151.51 LOAD: AVG 1.50581 MAX 1.5395 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22428 LDB: TIME 6151.51 LOAD: AVG 1.50581 MAX 1.5395 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22428 LDB: ============== END OF LOAD BALANCING =============== 6151.51 SMD 1527400 -17.031 -6.32115 -9.73827 0 0 -54.7945 PRESSURE: 1527400 -12048.1 0.268432 255.336 0.268432 -12008.3 174.741 262.41 163.956 -13664.5 GPRESSURE: 1527400 452.641 -72.0007 35.1735 119.139 586.412 76.5466 227.13 131.387 -1427.91 PRESSAVG: 1527400 727.252 82.5947 91.2808 82.5947 482.486 45.6483 98.3888 34.3956 -1187.1 GPRESSAVG: 1527400 727.357 81.2608 80.1162 79.5785 474.636 44.5145 110.622 25.9685 -1189.77 ENERGY: 1527400 6521.2465 12306.3930 4996.5939 246.8124 -113271.4592 1208.4017 1.4697 0.0000 35094.2709 -52896.2711 307.4742 -87990.5420 -52713.5041 309.7885 -12573.6379 -129.6203 456384.2581 7.5455 4.0726 SMD 1527500 -16.0894 -6.91586 -9.86302 0 0 -11.8054 PRESSURE: 1527500 -12244.7 479.58 209.005 479.58 -12488.8 -38.3018 217.272 -46.4217 -14007.5 GPRESSURE: 1527500 33.2876 465.891 113.106 346.479 -231.905 15.0033 148.635 41.5859 -1954.1 PRESSAVG: 1527500 700.37 59.6992 67.9027 59.6992 623.47 85.8274 75.5416 73.9323 -1238.86 GPRESSAVG: 1527500 690.567 51.1748 70.3235 62.57 623.65 94.7771 72.3149 58.9411 -1238.73 ENERGY: 1527500 6442.1668 12326.0212 5005.5328 239.0846 -112988.8165 836.8502 2.4311 0.0000 35199.5377 -52937.1920 308.3965 -88136.7298 -52751.6823 309.5361 -12913.6559 -717.5727 456690.6234 28.3266 25.1625 SMD 1527600 -16.1842 -6.12604 -9.72898 0 0 -58.7174 PRESSURE: 1527600 -10994.2 -406.321 -167.766 -406.321 -10841.5 54.8733 -159.516 44.8148 -12773.5 GPRESSURE: 1527600 1031.75 -55.5498 -254.307 -118.835 1144.03 -92.5898 -152.12 70.8697 -667.728 PRESSAVG: 1527600 692.236 41.3396 -28.6324 41.3396 521.389 59.8846 -19.4379 48.4481 -1176.94 GPRESSAVG: 1527600 695.677 57.4274 -16.015 48.4135 520.026 47.0664 -31.0113 67.7131 -1178.1 ENERGY: 1527600 6430.6669 12329.2717 5019.5999 239.9497 -113562.9932 1371.0473 1.1442 0.0000 35318.2412 -52853.0722 309.4365 -88171.3134 -52676.0113 309.9339 -11536.4164 502.6820 454548.7091 12.2291 12.5333 SMD 1527700 -16.6293 -6.15815 -9.905 0 -0 2.08388 PRESSURE: 1527700 -11660.7 -158.783 297.873 -158.783 -11791.2 -10.2961 306.689 -24.4779 -13144.4 GPRESSURE: 1527700 432.974 -189.429 172.789 -16.7717 387.29 237.658 321.079 139.824 -1376.38 PRESSAVG: 1527700 725.863 28.0536 -4.67042 28.0536 475.811 42.1737 5.87274 30.2365 -1209.33 GPRESSAVG: 1527700 731.67 30.1516 -8.9317 20.4328 477.252 47.8531 7.89365 31.5286 -1202.65 ENERGY: 1527700 6461.1308 12288.8824 5040.5018 254.6278 -113580.3478 1151.0381 2.2198 0.0000 35467.3627 -52914.5845 310.7430 -88381.9472 -52726.3560 310.7475 -12198.7620 -185.3730 455432.2291 -2.5505 2.0903 SMD 1527800 -16.6216 -7.09579 -9.93971 0 -0 13.7944 PRESSURE: 1527800 -11484.7 -175.527 -46.1816 -175.527 -11649.2 61.0281 -40.7756 38.4487 -13440.4 GPRESSURE: 1527800 698.284 -255.3 -102.847 -169.177 679.217 39.5802 -77.5132 -118.023 -1095.7 PRESSAVG: 1527800 749.696 81.3547 -67.805 81.3547 605.81 114.045 -60.7482 97.2022 -1344.49 GPRESSAVG: 1527800 752.654 75.8796 -69.7179 74.0117 611.787 121.459 -58.6013 99.1905 -1344.8 ENERGY: 1527800 6275.2981 12326.6004 5044.7955 231.4755 -113856.6097 1455.2776 2.9787 0.0000 35496.3551 -53023.8289 310.9970 -88520.1840 -52835.8548 310.2581 -12191.4263 93.9333 454561.8304 3.6736 6.5463 SMD 1527900 -16.4797 -6.79292 -9.6758 0 0 -78.2328 PRESSURE: 1527900 -11493.4 -374.107 -313.309 -374.107 -11725.2 -293.006 -308.193 -312.979 -13300.9 GPRESSURE: 1527900 793.565 -51.9771 -76.9679 -150.563 554.832 -35.7736 -182.195 -199.045 -1104.34 PRESSAVG: 1527900 652.137 -52.5993 -10.9849 -52.5993 543.008 31.1449 -5.75562 6.26715 -1204.44 GPRESSAVG: 1527900 644.304 -47.8266 -3.88062 -46.6232 539.46 20.6121 -11.7907 4.30491 -1201.35 ENERGY: 1527900 6377.7957 12410.3034 4998.0744 255.7852 -113133.4444 929.7216 1.9514 0.0000 35191.6509 -52968.1619 308.3274 -88159.8128 -52782.7543 309.7904 -12173.1581 81.3509 456200.9038 -3.0991 -5.8604 SMD 1528000 -16.5233 -6.59581 -9.6928 0 0 -72.6741 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1528000 -12167.1 -175.003 -333.75 -175.003 -11789.9 224.165 -323.356 219.527 -13404.1 GPRESSURE: 1528000 297.891 -133.365 -119.708 -196.416 370.607 105.29 -183.531 218.511 -1367.92 PRESSAVG: 1528000 538.654 -93.9325 -126.246 -93.9325 545.606 17.8194 -116.07 8.02879 -1055.64 GPRESSAVG: 1528000 541.578 -103.263 -130.192 -96.6365 550.268 26.6607 -114.366 2.21946 -1060.33 TIMING: 1528000 CPU: 6159.9, 0.0228884/step Wall: 6159.9, 0.0228884/step, 36.437 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1528000 6353.7949 12299.2448 5045.0593 245.5444 -113890.9810 1279.7609 1.8931 0.0000 35539.1602 -53126.5232 311.3720 -88665.6835 -52940.2121 309.1900 -12453.7009 -233.1413 455556.9684 9.5385 10.5065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1528000 WRITING COORDINATES TO DCD FILE AT STEP 1528000 WRITING COORDINATES TO RESTART FILE AT STEP 1528000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1528000 FINISHED WRITING RESTART VELOCITIES SMD 1528100 -17.0578 -6.91594 -10.0755 0 -0 59.9372 PRESSURE: 1528100 -11795.1 -60.2952 -0.392554 -60.2952 -11414.2 217.94 3.683 205.18 -12955.3 GPRESSURE: 1528100 677.22 15.0595 187.653 -110.937 679.598 255.287 129.395 166.554 -618.544 PRESSAVG: 1528100 560.58 -43.9859 1.35929 -43.9859 596.873 131.642 9.78575 126.322 -1072.48 GPRESSAVG: 1528100 556.448 -41.2931 -1.64936 -27.7603 595.873 125.27 13.8638 131.066 -1071.11 ENERGY: 1528100 6374.0605 12307.4642 5037.7598 254.4196 -113548.0925 1289.2749 1.1381 0.0000 35222.6843 -53061.2911 308.5993 -88283.9754 -52877.4275 309.7432 -12054.8813 246.0911 455388.9879 28.3226 27.0706 SMD 1528200 -17.1896 -6.56252 -10.0769 0 -0 60.0484 PRESSURE: 1528200 -12203.1 148.236 -165.71 148.236 -12107.6 28.64 -156.702 6.61523 -13547.9 GPRESSURE: 1528200 232.447 67.2295 18.01 143.236 -179.272 203.864 -119.355 -242.078 -1069 PRESSAVG: 1528200 589.253 53.9518 -60.3481 53.9518 610.806 62.693 -52.6258 49.0866 -1233.96 GPRESSAVG: 1528200 599.598 60.2677 -48.9891 36.1559 607.873 70.7781 -44.261 43.6505 -1234.33 ENERGY: 1528200 6441.0385 12408.2179 5023.7297 243.9510 -113838.9729 1373.1050 1.5409 0.0000 35307.2208 -53040.1691 309.3399 -88347.3899 -52853.5599 309.7812 -12619.5125 -338.6097 455308.1692 -11.3001 -8.9518 SMD 1528300 -17.1669 -7.07745 -10.1664 0 -0 90.8122 PRESSURE: 1528300 -11351.2 75.6467 -420.348 75.6467 -10905.8 86.6887 -411.261 71.8001 -12888.5 GPRESSURE: 1528300 799.206 -72.5204 -318.431 217.498 943.864 -38.3849 -223.281 -55.3896 -792.981 PRESSAVG: 1528300 674.387 -4.67349 -25.2352 -4.67349 537.111 20.2906 -17.0015 3.26942 -1256.05 GPRESSAVG: 1528300 675.255 3.80385 -33.737 -9.96965 532.365 15.2895 -14.0808 15.1359 -1253.79 ENERGY: 1528300 6337.2958 12207.6912 4994.6028 243.2306 -113643.4971 1313.7025 1.5651 0.0000 35475.1844 -53070.2246 310.8115 -88545.4090 -52882.4703 309.9318 -11715.1394 316.6962 455340.4586 -14.8517 -15.3893 SMD 1528400 -17.0609 -7.09168 -9.71808 0 0 -65.2841 PRESSURE: 1528400 -11238.9 72.6484 -202.496 72.6484 -11985.2 -89.8286 -184.068 -105.663 -13271.1 GPRESSURE: 1528400 893.899 127.638 -298.741 -1.75087 147.389 -36.7833 -15.114 -342.516 -1345.09 PRESSAVG: 1528400 701.085 97.2528 -56.8246 97.2528 496.387 47.9164 -42.1884 35.0738 -1114.3 GPRESSAVG: 1528400 697.826 89.3692 -61.635 113.459 498.889 54.3136 -50.0578 34.7957 -1117.28 ENERGY: 1528400 6464.2989 12242.6103 5022.1915 245.6104 -113848.6910 1416.1496 2.7398 0.0000 35335.7641 -53119.3264 309.5900 -88455.0905 -52935.7043 309.1823 -12165.0574 -101.2665 456681.1155 27.7251 26.4799 SMD 1528500 -17.4144 -7.11731 -9.62771 0 0 -97.0255 PRESSURE: 1528500 -11593.7 -310.278 -399.356 -310.278 -12042 55.9732 -387.241 39.9145 -13261.1 GPRESSURE: 1528500 803.1 -111.072 -80.5008 -90.4555 391.216 7.64399 -58.6146 -125.044 -898.762 PRESSAVG: 1528500 652.098 63.5661 -131.399 63.5661 491.967 0.0449032 -115.096 -17.0287 -1218.02 GPRESSAVG: 1528500 649.696 56.2793 -130.285 56.5625 494.742 -7.84741 -121.763 -23.3532 -1205.66 ENERGY: 1528500 6426.5252 12344.3765 5041.2483 245.3774 -113908.6827 1460.5731 1.9876 0.0000 35236.7363 -53151.8582 308.7224 -88388.5945 -52968.3968 308.9387 -12298.9561 98.5181 455441.6702 -24.6522 -20.4068 SMD 1528600 -16.8928 -7.06243 -10.2317 0 -0 112.466 PRESSURE: 1528600 -11954.7 -469.877 -521.828 -469.877 -11307.2 32.3028 -506.589 17.2234 -13068.6 GPRESSURE: 1528600 497.989 -289.19 -208.292 -135.896 986.179 124.685 -266.264 156.883 -822.825 PRESSAVG: 1528600 663.854 -5.10088 -78.4718 -5.10088 498.145 128.68 -62.7826 113.823 -1123.67 GPRESSAVG: 1528600 668.266 -8.99388 -83.1358 -7.09075 497.314 129.193 -59.4869 124.114 -1133.16 ENERGY: 1528600 6343.9733 12202.3063 5019.9402 257.9017 -113814.2975 1509.7018 1.8430 0.0000 35247.5694 -53231.0618 308.8173 -88478.6312 -53049.1859 309.2563 -12110.1820 220.4478 455319.4497 12.7754 10.8076 SMD 1528700 -15.8574 -6.42193 -10.708 0 -0 277.568 PRESSURE: 1528700 -11748.8 -29.5499 -399.125 -29.5499 -12056.6 87.5768 -391.502 86.0378 -13856.7 GPRESSURE: 1528700 492.904 114.035 -187.245 332.066 371.352 67.1427 -162.906 -26.2529 -1511.7 PRESSAVG: 1528700 697.482 -0.8649 -63.9452 -0.8649 602.127 43.8796 -51.3342 35.3898 -1290.93 GPRESSAVG: 1528700 691.408 8.90694 -60.3716 -4.86446 599.874 52.3406 -50.9571 31.0282 -1289.98 ENERGY: 1528700 6503.6348 12291.4942 4983.4757 239.3550 -113799.5578 1455.2652 1.2001 0.0000 35038.5165 -53286.6162 306.9857 -88325.1327 -53101.4937 308.4393 -12554.0668 -215.8146 456130.5084 2.8924 0.4336 SMD 1528800 -16.5643 -6.70124 -10.1931 0 -0 98.3386 PRESSURE: 1528800 -11226.5 391.48 -436.728 391.48 -11783.3 252.868 -423.241 244.904 -13747.6 GPRESSURE: 1528800 809.258 132.255 -331.922 387.557 527.86 196.257 -181.159 -51.2083 -1379.21 PRESSAVG: 1528800 772.191 -20.5184 -17.4926 -20.5184 527.981 118.983 -9.35129 112.087 -1292.95 GPRESSAVG: 1528800 769.145 -23.6996 -11.777 -17.5031 530.774 107.81 -6.92671 98.4234 -1290.68 ENERGY: 1528800 6408.5962 12213.6094 5032.1767 235.3507 -113565.8014 1167.0126 2.2262 0.0000 35230.0915 -53276.7381 308.6642 -88506.8296 -53096.1331 308.9805 -12252.4349 -14.0302 455455.0944 2.4078 3.0805 SMD 1528900 -17.4802 -6.6615 -9.41496 0 0 -172.323 PRESSURE: 1528900 -11444.3 -145.757 -130.63 -145.757 -11876.9 -180.982 -117.279 -182.405 -13092.5 GPRESSURE: 1528900 710.989 -190.978 44.4726 -318.515 202.916 -58.6654 -59.5793 18.8181 -1003.28 PRESSAVG: 1528900 697.86 -14.6171 -27.1461 -14.6171 447.411 4.30197 -14.1614 1.63677 -1175.91 GPRESSAVG: 1528900 712.336 -18.257 -30.1765 -13.5321 440.475 14.3929 -12.2249 10.383 -1180.77 ENERGY: 1528900 6365.7560 12472.0251 5094.9631 244.8953 -113593.1148 1295.8456 3.2310 0.0000 34873.8189 -53242.5797 305.5427 -88116.3986 -53061.7091 307.9706 -12137.9242 -29.7904 455505.4636 -10.2130 -9.3213 SMD 1529000 -17.3934 -6.66713 -9.90689 0 0 -1.77678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1529000 -10846.2 88.4422 -286.681 88.4422 -11809.8 314.729 -273.47 316.924 -13891.3 GPRESSURE: 1529000 1185.99 76.728 -245.683 -90.6052 432.244 341.626 -55.8095 330.039 -1285.68 PRESSAVG: 1529000 837.518 -49.1088 -38.9751 -49.1088 378.775 83.4171 -23.6745 83.3976 -1231.2 GPRESSAVG: 1529000 825.414 -49.2486 -33.241 -42.7839 389.33 73.2358 -37.9568 82.8386 -1228.12 TIMING: 1529000 CPU: 6182.85, 0.0229475/step Wall: 6182.85, 0.0229475/step, 36.5248 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1529000 6290.4195 12279.4886 5025.2320 247.7378 -113449.3869 1125.4345 1.9159 0.0000 35303.9756 -53175.1830 309.3115 -88479.1586 -52987.2563 308.7373 -12182.4242 110.8527 454319.7169 -4.9701 -4.4597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1529000 WRITING COORDINATES TO DCD FILE AT STEP 1529000 WRITING COORDINATES TO RESTART FILE AT STEP 1529000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1529000 FINISHED WRITING RESTART VELOCITIES SMD 1529100 -16.8515 -6.87149 -10.636 0 -0 251.158 PRESSURE: 1529100 -11369.9 114.078 66.9411 114.078 -12023.5 107.625 78.5986 102.646 -13785 GPRESSURE: 1529100 717.27 17.6545 -99.1596 -93.7379 444.098 203.091 20.7284 111.781 -1469.3 PRESSAVG: 1529100 915.638 52.3711 -11.9603 52.3711 357.751 99.7095 -0.139341 97.3827 -1276.14 GPRESSAVG: 1529100 923.345 51.2402 -18.8661 51.6821 353.016 97.3957 -0.749458 95.4039 -1280.8 ENERGY: 1529100 6432.2617 12350.1851 5053.6239 260.3150 -113508.1519 1091.0889 2.6466 0.0000 35199.6192 -53118.4114 308.3972 -88318.0307 -52934.0210 309.2301 -12392.8020 -102.6452 454631.6395 -0.9187 -1.4794 SMD 1529200 -16.9756 -7.04487 -10.028 0 -0 39.5936 PRESSURE: 1529200 -11520 274.869 22.8716 274.869 -12303.9 66.6971 41.5778 64.7696 -13314 GPRESSURE: 1529200 845.195 92.1182 13.9749 124.167 299.946 71.9453 138.625 114.466 -1059.84 PRESSAVG: 1529200 783.809 52.0481 -22.1435 52.0481 418.891 26.0726 -8.52993 24.0993 -1258.47 GPRESSAVG: 1529200 775.367 60.7713 -29.5093 36.6673 412.665 35.2682 -0.660776 21.4717 -1252.91 ENERGY: 1529200 6376.8750 12289.2922 5071.8978 243.2943 -113621.6050 1100.7218 2.0719 0.0000 35426.8110 -53110.6411 310.3877 -88537.4521 -52916.4465 309.3310 -12379.2830 28.4338 454616.6387 -18.5901 -21.6244 SMD 1529300 -16.5855 -7.34168 -9.87109 0 0 -15.2545 PRESSURE: 1529300 -11740.2 -258.65 -153.341 -258.65 -12251.9 343.631 -131.933 336.662 -13362.5 GPRESSURE: 1529300 856.444 -283.247 199.251 -203.789 316.338 161.738 -56.8809 192.304 -1107.83 PRESSAVG: 1529300 678.765 16.9213 -7.60817 16.9213 459.819 75.9671 11.6558 72.7322 -1083.09 GPRESSAVG: 1529300 683.698 13.8189 -2.45714 19.6406 465.841 72.4483 15.5181 69.0837 -1093.83 ENERGY: 1529300 6502.8642 12309.8984 5037.1445 240.0342 -113665.2146 1178.8454 3.0849 0.0000 35258.3477 -53134.9953 308.9117 -88393.3430 -52951.9266 309.2126 -12451.5443 21.6493 454913.5613 18.4986 18.5699 SMD 1529400 -16.3666 -7.33581 -9.86611 0 0 -17.3317 PRESSURE: 1529400 -11838.3 -194.521 -134.758 -194.521 -11754 169.587 -113.477 153.488 -13661.2 GPRESSURE: 1529400 520.451 -106.018 41.5402 -11.9407 435.136 159.093 25.0244 3.14946 -1573.46 PRESSAVG: 1529400 680.544 -100.825 67.6692 -100.825 317.692 115.483 90.4263 103.211 -996.092 GPRESSAVG: 1529400 679.466 -92.605 66.6218 -92.0539 312.057 112.91 86.1076 102.242 -984.931 ENERGY: 1529400 6445.6828 12346.4124 5020.7297 236.2316 -113429.6164 1081.3932 2.9728 0.0000 35251.6193 -53044.5748 308.8528 -88296.1941 -52858.9911 309.3226 -12417.8260 -205.9582 454919.2349 0.7147 2.1973 SMD 1529500 -16.2908 -7.02841 -10.3103 0 -0 136.638 PRESSURE: 1529500 -11517.2 -68.5041 30.3437 -68.5041 -11830.5 415.383 48.6666 396.853 -13180.8 GPRESSURE: 1529500 722.343 -103.309 173.357 295.173 338.687 354.935 56.0959 331.956 -1195.53 PRESSAVG: 1529500 795.837 -35.7103 47.6482 -35.7103 416.093 81.0697 64.7454 64.1934 -1207.45 GPRESSAVG: 1529500 789.659 -46.7832 40.687 -22.1614 423.309 87.8169 70.9814 64.493 -1213.96 ENERGY: 1529500 6435.0152 12473.2409 5106.0114 243.3132 -113981.3609 1362.1085 2.5911 0.0000 35243.5581 -53115.5224 308.7821 -88359.0805 -52933.2200 309.8003 -12176.1791 -44.8335 454049.1825 1.4937 -0.3304 SMD 1529600 -16.2831 -7.02894 -10.5152 0 -0 207.453 PRESSURE: 1529600 -11988.9 71.0192 -127.097 71.0192 -12048.9 325.1 -95.1781 316.676 -13742.7 GPRESSURE: 1529600 139.273 83.3823 -15.5828 -41.8877 96.6131 99.8977 -171.135 29.9769 -1542.15 PRESSAVG: 1529600 690.871 -55.2892 -77.2732 -55.2892 443.183 114.704 -52.0061 100.429 -1125.72 GPRESSAVG: 1529600 699.876 -58.6026 -68.9289 -64.4389 441.427 114.59 -46.9865 105.759 -1124.51 ENERGY: 1529600 6478.2496 12283.9998 5019.8446 267.8780 -113586.8263 1176.4755 4.4675 0.0000 35207.9215 -53147.9897 308.4699 -88355.9112 -52957.7639 309.1034 -12593.5209 -435.4229 455198.7648 2.7775 5.5975 SMD 1529700 -16.7247 -7.10811 -10.1357 0 -0 75.2897 PRESSURE: 1529700 -11775.6 -23.6323 89.5858 -23.6323 -11654.1 39.4137 122.244 21.9387 -13369 GPRESSURE: 1529700 661.712 145.912 -107.629 176.4 648.419 -153.045 6.3833 -102.348 -1059.5 PRESSAVG: 1529700 751.695 -16.6768 97.557 -16.6768 459.702 133.338 130.24 120.69 -1141.65 GPRESSAVG: 1529700 754.421 -17.768 92.5446 -22.8118 465.934 125.325 116.313 119.34 -1147.99 ENERGY: 1529700 6482.8809 12242.3156 5022.9839 252.3810 -113652.9463 1132.7083 5.1216 0.0000 35295.3753 -53219.1797 309.2361 -88514.5550 -53033.0318 308.8044 -12266.2510 83.5451 454963.1002 23.2500 24.1210 SMD 1529800 -16.4192 -7.00528 -10.1133 0 -0 67.1636 PRESSURE: 1529800 -11551.2 -476.27 21.9414 -476.27 -12084.2 -375.423 53.8877 -398.172 -13404.3 GPRESSURE: 1529800 790.182 -272.777 114.136 -69.6119 502.749 -199.571 104.56 -312.889 -864.894 PRESSAVG: 1529800 700.088 -0.67618 60.044 -0.67618 374.955 25.1724 92.3762 3.01474 -1110.06 GPRESSAVG: 1529800 693.527 15.0655 66.0896 1.53072 371.737 29.683 95.241 10.6329 -1104.18 ENERGY: 1529800 6476.1544 12239.5533 5024.1243 258.0189 -113937.9463 1380.4606 5.7408 0.0000 35409.2808 -53144.6132 310.2341 -88553.8940 -52959.0808 309.5694 -12346.5456 142.6789 453907.5791 -11.6713 -12.9733 SMD 1529900 -16.4314 -7.24866 -9.77341 0 0 -51.2705 PRESSURE: 1529900 -11622 84.3387 -342.706 84.3387 -11872.8 -145.947 -313.01 -168.075 -13097.6 GPRESSURE: 1529900 1058.73 195.697 -267.124 98.7537 707.16 50.8987 -144.034 -119.259 -853.085 PRESSAVG: 1529900 670.492 -15.8954 44.1752 -15.8954 525.572 -41.4813 76.5467 -63.4784 -1177.46 GPRESSAVG: 1529900 671.55 -34.2577 46.8449 -21.2028 523.389 -39.1126 73.6125 -59.0039 -1180.57 ENERGY: 1529900 6323.1405 12367.8997 5034.1484 250.1273 -113916.4357 1423.0949 6.1368 0.0000 35365.4024 -53146.4858 309.8497 -88511.8882 -52955.0933 309.9247 -12197.4543 304.2687 454421.0076 6.2005 4.7891 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1530000 -16.6441 -7.18668 -9.4027 0 0 -180.402 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1530000 -11190.2 36.1173 -193.607 36.1173 -11851.9 401.976 -168.414 386.765 -13235.9 GPRESSURE: 1530000 1080.28 204.419 -118.485 186.214 488.555 197.257 -136.099 116.584 -1150.63 PRESSAVG: 1530000 590.849 -30.4829 71.6451 -30.4829 487.269 -16.5152 98.1837 -35.0477 -1082.5 GPRESSAVG: 1530000 595.162 -30.261 65.5621 -19.6459 482.805 -19.7137 107.098 -39.4078 -1083.2 TIMING: 1530000 CPU: 6205.83, 0.0229813/step Wall: 6205.83, 0.0229813/step, 36.5722 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530000 6453.1119 12316.7859 5021.1301 261.5763 -113846.6824 1324.1665 4.6287 0.0000 35318.4108 -53146.8722 309.4379 -88465.2830 -52957.2031 310.9470 -12092.6833 139.4010 453962.7283 -1.4590 -1.7431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1530000 WRITING COORDINATES TO DCD FILE AT STEP 1530000 WRITING COORDINATES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART VELOCITIES SMD 1530100 -16.9513 -6.8288 -9.8095 0 0 -39.4285 PRESSURE: 1530100 -11499.4 -209.652 -81.4313 -209.652 -11486.6 -35.502 -55.1308 -44.6575 -13090.2 GPRESSURE: 1530100 537.191 -131.28 14.8379 -257.465 624.887 -131.16 -32.2618 -58.059 -1152.75 PRESSAVG: 1530100 621.645 -0.228007 163.335 -0.228007 502.627 69.1123 188.19 58.416 -1109.61 GPRESSAVG: 1530100 621.722 0.937846 163.049 2.65254 504.402 68.6003 185.902 52.2275 -1104.12 ENERGY: 1530100 6370.6680 12202.8281 4990.4083 253.0964 -113596.4128 1214.7116 3.6006 0.0000 35401.7071 -53159.3927 310.1677 -88561.0998 -52964.0183 310.1327 -12025.3981 3.1102 454633.6349 4.8866 7.3353 SMD 1530200 -17.3309 -6.56157 -10.1413 0 -0 75.4806 PRESSURE: 1530200 -11060.4 206.061 249.881 206.061 -11725.3 -52.4623 263.16 -55.2394 -12812 GPRESSURE: 1530200 806.457 254.372 199.434 -35.9102 498.18 -77.5087 134.61 -51.2284 -1059.61 PRESSAVG: 1530200 684.709 8.35802 78.171 8.35802 499.779 -53.6674 96.3606 -58.7162 -1122.99 GPRESSAVG: 1530200 681.407 17.8264 80.2266 0.503931 506.939 -47.7952 99.2026 -47.4391 -1123.77 ENERGY: 1530200 6471.9475 12427.4159 4955.9069 242.5236 -113793.8984 1250.9610 1.7065 0.0000 35241.9197 -53201.5171 308.7678 -88443.4369 -53017.7460 309.3634 -11865.8925 81.6758 453945.8894 20.4979 21.5241 SMD 1530300 -17.6274 -6.45851 -9.81222 0 0 -39.1777 PRESSURE: 1530300 -11300.1 -350.848 -139.537 -350.848 -11530.2 347.159 -128.288 337.206 -13136.6 GPRESSURE: 1530300 902.399 -330.852 15.617 -291.641 587.234 -56.8974 -142.718 118.931 -1107.17 PRESSAVG: 1530300 673.797 -135.108 -49.8973 -135.108 468.701 72.5561 -35.562 64.5174 -1174.65 GPRESSAVG: 1530300 673.18 -123.79 -51.4062 -136.412 475.317 75.7604 -34.7435 48.3246 -1173.39 ENERGY: 1530300 6402.3900 12260.3385 4991.9685 260.9335 -113775.5123 1465.6298 1.5540 0.0000 35231.0042 -53161.6938 308.6721 -88392.6980 -52975.0912 309.6118 -11988.9592 127.4880 454953.2658 -10.7175 -8.2983 SMD 1530400 -17.3053 -6.22952 -9.87809 0 0 -16.6447 PRESSURE: 1530400 -11574.8 -158.657 270.047 -158.657 -11579.8 406.25 273.837 404.447 -13440.8 GPRESSURE: 1530400 757.271 -4.40377 388.084 -107.222 764.725 199.055 262.37 434.866 -1245.84 PRESSAVG: 1530400 572.243 88.3842 69.875 88.3842 486.66 70.9195 77.1274 64.3723 -1115.57 GPRESSAVG: 1530400 583.95 73.1899 67.3607 95.2123 476.822 68.0946 72.0462 67.1183 -1120.69 ENERGY: 1530400 6366.1830 12311.7945 4978.1330 251.0556 -113719.3365 1370.5510 1.1577 0.0000 35247.8508 -53192.6109 308.8197 -88440.4616 -53004.3476 309.0979 -12198.4765 92.0531 455930.6461 -18.8894 -19.9737 SMD 1530500 -16.9477 -6.50191 -10.1496 0 -0 77.3198 PRESSURE: 1530500 -11283.3 5.71355 -294.275 5.71355 -11078.7 170.842 -296.595 179.092 -13055.7 GPRESSURE: 1530500 1148.32 -49.5289 50.7949 -80.1446 1083.13 239.023 36.916 325.499 -839.314 PRESSAVG: 1530500 635.113 -56.8239 105.265 -56.8239 569.641 150.597 107.376 153.599 -1277.38 GPRESSAVG: 1530500 624.991 -57.9365 96.3679 -62.474 573.389 153.755 111.451 156.459 -1272.79 ENERGY: 1530500 6439.5510 12161.4409 4993.9755 247.2952 -113884.2321 1549.9002 1.6567 0.0000 35247.8367 -53242.5759 308.8196 -88490.4126 -53050.2877 309.1844 -11805.9098 464.0482 454242.6615 -24.2080 -24.8017 SMD 1530600 -16.9114 -6.37936 -10.4125 0 -0 168.326 PRESSURE: 1530600 -11452.9 -380.434 229.858 -380.434 -11732.4 15.4617 223.728 17.8762 -13440.2 GPRESSURE: 1530600 1123.54 -105.768 267.884 -170.14 636.811 27.6372 351.487 192.657 -1286.29 PRESSAVG: 1530600 752.385 -112.087 9.49354 -112.087 451.514 -3.65826 6.04198 4.3221 -1239.02 GPRESSAVG: 1530600 756.993 -102.418 28.3347 -110.98 449.529 -14.1229 -14.9186 11.9468 -1239.66 ENERGY: 1530600 6453.6459 12367.7820 4959.9729 243.1120 -113840.6137 1542.4634 0.8859 0.0000 35021.5565 -53251.1951 306.8371 -88272.7516 -53071.5676 308.7182 -12208.5385 158.0192 455216.1233 -11.7059 -11.0466 SMD 1530700 -16.6792 -6.41425 -10.468 0 -0 187.246 PRESSURE: 1530700 -11771.5 -441.913 250.3 -441.913 -11930.4 67.7846 249.049 58.069 -13377.4 GPRESSURE: 1530700 570.808 -295.69 83.0812 -85.1718 445.1 149.692 101.688 228.879 -1434.73 PRESSAVG: 1530700 678.163 -29.3249 19.7621 -29.3249 621.05 -34.9199 16.6739 -35.4568 -1273.01 GPRESSAVG: 1530700 682.061 -36.3856 11.5854 -26.3969 614.527 -32.295 37.8511 -38.1039 -1271.53 ENERGY: 1530700 6437.6207 12222.1008 5022.2488 257.0421 -113752.5006 1295.4669 1.7331 0.0000 35285.5983 -53230.6898 309.1505 -88516.2880 -53047.0838 308.9637 -12359.7853 -139.6089 455955.0177 8.7344 8.3533 SMD 1530800 -16.9193 -6.60745 -10.4359 0 -0 175.74 PRESSURE: 1530800 -12401.2 65.7181 -78.5417 65.7181 -12378.8 23.3168 -72.7189 10.0709 -13519.3 GPRESSURE: 1530800 326.896 138.05 -186.195 109.701 -179.376 153.27 -158.682 222.023 -1611.52 PRESSAVG: 1530800 767.435 -22.9164 17.2181 -22.9164 477.72 -32.0365 20.6485 -47.2805 -1124.28 GPRESSAVG: 1530800 759.301 -23.7936 19.2105 -22.7018 481.17 -36.0425 19.1477 -41.3625 -1123.96 ENERGY: 1530800 6507.4218 12265.6834 4945.5840 249.5660 -113596.3864 1051.0359 1.8675 0.0000 35283.6075 -53291.6202 309.1330 -88575.2277 -53102.5035 309.2033 -12766.4671 -487.9986 455756.6387 40.2921 38.8363 SMD 1530900 -17.3696 -6.61998 -10.3279 0 -0 137.865 PRESSURE: 1530900 -11627.8 66.238 -214.808 66.238 -11872.5 218.617 -208.084 203.517 -13461.4 GPRESSURE: 1530900 704.738 227.386 -368.998 112.855 406.727 299.566 -267.49 168.901 -1483.04 PRESSAVG: 1530900 688.592 -72.2823 20.8095 -72.2823 421.265 149.683 24.991 133.581 -1174.67 GPRESSAVG: 1530900 682.991 -74.0534 28.8374 -64.1718 422.347 159.7 16.2551 129.023 -1174.9 ENERGY: 1530900 6460.9090 12232.6607 5057.3049 253.4156 -113549.3631 1119.3129 1.6989 0.0000 35046.4276 -53377.6335 307.0550 -88424.0611 -53192.7467 308.6369 -12320.5884 -123.8567 455224.5747 -21.6057 -23.1883 SMD 1531000 -16.6584 -6.63839 -10.3614 0 -0 149.172 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1531000 -11386.2 -197.739 -446.372 -197.739 -11900.2 163.342 -439.395 152.936 -13657.7 GPRESSURE: 1531000 723.852 -124.035 -391.803 0.361044 380.245 171.688 -159.654 273.736 -1224.57 PRESSAVG: 1531000 632.989 1.31995 -7.5997 1.31995 590.6 107.208 3.10418 90.3632 -1140.07 GPRESSAVG: 1531000 634.696 -5.14187 -7.45783 -15.3353 592.423 104.134 10.6688 87.7699 -1144.4 TIMING: 1531000 CPU: 6228.74, 0.0229079/step Wall: 6228.74, 0.0229079/step, 36.449 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1531000 6430.8881 12200.1059 4966.3393 246.7447 -113867.9805 1285.5758 1.3112 0.0000 35313.2964 -53423.7191 309.3931 -88737.0155 -53236.7065 309.0134 -12314.6939 -40.1587 454799.4895 27.8396 27.5741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1531000 WRITING COORDINATES TO DCD FILE AT STEP 1531000 WRITING COORDINATES TO RESTART FILE AT STEP 1531000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1531000 FINISHED WRITING RESTART VELOCITIES SMD 1531100 -16.5213 -6.4934 -10.553 0 -0 215.377 PRESSURE: 1531100 -11817.6 -271.092 -250.858 -271.092 -11435.9 134.134 -248.63 123.873 -12720.9 GPRESSURE: 1531100 526.487 -185.738 13.6573 5.49468 738.79 33.3541 79.7531 -88.3154 -641.705 PRESSAVG: 1531100 686.596 -64.5285 -35.2568 -64.5285 465.319 47.3043 -31.6562 40.2066 -1183.11 GPRESSAVG: 1531100 685.033 -47.6365 -38.0014 -67.9759 474.004 37.4749 -32.0042 39.0759 -1188.18 ENERGY: 1531100 6434.8993 12287.1757 4970.8134 247.7022 -114036.1208 1500.8103 2.5542 0.0000 35211.8709 -53380.2947 308.5045 -88592.1656 -53193.3781 309.1710 -11991.4674 207.8574 455369.2724 -10.3982 -9.7149 SMD 1531200 -16.6585 -6.38089 -10.4317 0 -0 172.901 PRESSURE: 1531200 -11176.1 -19.2467 -374.225 -19.2467 -11563.9 388.679 -363.595 390.467 -13294.2 GPRESSURE: 1531200 812.35 65.0348 -127.841 19.2217 547.641 144.104 63.5772 236.691 -1253.45 PRESSAVG: 1531200 694.773 -43.824 -26.0463 -43.824 441.069 170.642 -19.0427 166.916 -1134.19 GPRESSAVG: 1531200 696.779 -54.9318 -29.4258 -36.9033 435.254 184.168 -28.0813 149.878 -1134.11 ENERGY: 1531200 6317.8829 12329.8477 5005.3449 268.4736 -114181.7885 1437.4088 2.6765 0.0000 35434.0220 -53386.1320 310.4509 -88820.1540 -53190.8377 309.4200 -12011.4313 35.5133 455021.7697 0.5506 -0.6924 LDB: ============= START OF LOAD BALANCING ============== 6240.99 LDB: ============== END OF LOAD BALANCING =============== 6240.99 SMD 1531300 -16.5783 -6.69878 -10.451 0 -0 179.249 PRESSURE: 1531300 -11273.8 -255.533 -191.106 -255.533 -11649.1 141.368 -185.107 140.17 -12850.6 GPRESSURE: 1531300 959.049 -215.049 -14.3004 36.2943 856.889 -32.5777 59.1666 188.137 -877.99 PRESSAVG: 1531300 761.99 -34.5204 -83.3135 -34.5204 429.423 131.628 -75.0864 131.751 -1218.03 GPRESSAVG: 1531300 770.248 -31.4001 -87.1512 -38.9609 434.108 129.424 -71.9904 149.634 -1215.45 ENERGY: 1531300 6513.2220 12309.2625 5013.5224 250.8704 -113950.8169 1317.2027 1.5657 0.0000 35251.8501 -53293.3210 308.8548 -88545.1711 -53110.1410 308.9210 -11924.4991 312.6494 454052.5492 -8.8739 -3.6979 LDB: ============= START OF LOAD BALANCING ============== 6243.31 LDB: TIME 6243.31 LOAD: AVG 1.50252 MAX 1.53714 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.221 LDB: TIME 6243.31 LOAD: AVG 1.50252 MAX 1.53714 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.221 LDB: ============== END OF LOAD BALANCING =============== 6243.32 SMD 1531400 -15.9707 -6.75817 -10.3821 0 -0 154.97 PRESSURE: 1531400 -11286.8 -50.3311 -274.801 -50.3311 -12024.9 191.411 -270.485 184.75 -13876.9 GPRESSURE: 1531400 1068.04 34.9477 -116.495 40.7444 783.227 52.3247 -142.37 87.4886 -1539.79 PRESSAVG: 1531400 715.307 -56.0216 -38.9162 -56.0216 543.498 131.654 -33.0285 127.154 -1207.96 GPRESSAVG: 1531400 715.658 -56.1311 -46.5973 -56.0195 532.577 139.08 -30.5421 121.816 -1198.18 ENERGY: 1531400 6535.7795 12244.4892 5059.4940 266.0508 -113882.2125 1336.9568 0.4449 0.0000 35139.2598 -53299.7374 307.8683 -88438.9972 -53118.5867 309.2521 -12396.2069 103.8276 453744.4778 16.9482 16.6867 SMD 1531500 -15.508 -7.07125 -10.2293 0 -0 101.555 PRESSURE: 1531500 -11962.4 163.782 -125.466 163.782 -12051.5 201.565 -109.251 199.476 -13343.6 GPRESSURE: 1531500 485.905 -49.0089 -201.05 131.852 389.384 185.883 -122.454 188.013 -1299.51 PRESSAVG: 1531500 691.329 -22.544 -154.372 -22.544 458.032 67.3878 -141.513 61.018 -1064.4 GPRESSAVG: 1531500 677.219 -20.0389 -141.08 -25.7048 460.785 56.3002 -141.087 64.6705 -1068.58 ENERGY: 1531500 6398.5341 12392.0929 4995.8877 255.7556 -113702.9568 1271.7646 1.2864 0.0000 35048.4997 -53339.1356 307.0732 -88387.6353 -53147.9618 308.8080 -12452.5258 -141.4061 455282.0722 28.3193 23.1418 SMD 1531600 -15.791 -7.03242 -9.99205 0 -0 18.7763 PRESSURE: 1531600 -11983 -472.36 -60.4574 -472.36 -11328.5 -242.069 -42.2363 -240.643 -13292.4 GPRESSURE: 1531600 587.738 -447.139 -52.1643 -247.047 946.134 -170.227 27.644 -187.333 -1049.82 PRESSAVG: 1531600 665.028 -19.9171 -21.6245 -19.9171 523.096 96.3673 -3.8495 97.7993 -1162.41 GPRESSAVG: 1531600 672.08 -30.4221 -28.3166 -8.08491 508.893 109.802 -2.45419 103.086 -1159.01 ENERGY: 1531600 6419.8556 12250.4587 4967.2418 261.8581 -113939.6350 1562.4907 1.8078 0.0000 35194.0535 -53281.8688 308.3484 -88475.9223 -53094.7711 308.3790 -12201.3089 161.3509 455120.5940 8.5708 7.3220 SMD 1531700 -15.9348 -6.81414 -9.86904 0 0 -24.3047 PRESSURE: 1531700 -12022.8 200.93 90.3747 200.93 -11468.1 -218.529 113.228 -230.188 -13585.4 GPRESSURE: 1531700 401.956 -56.8706 35.752 118.774 593.353 -63.4727 -79.0337 -49.4818 -1397.79 PRESSAVG: 1531700 555.308 -12.7889 73.7167 -12.7889 600.065 -27.2621 92.4271 -32.9695 -1164.22 GPRESSAVG: 1531700 559.381 -11.4308 68.704 -17.266 599.923 -22.2851 93.8255 -36.2044 -1171.69 ENERGY: 1531700 6403.5932 12254.7647 4967.7304 256.0368 -113678.9853 1319.7251 2.2801 0.0000 35137.8776 -53336.9774 307.8562 -88474.8551 -53152.2921 309.0420 -12358.7614 -134.1588 455297.0759 -2.9502 -4.1278 SMD 1531800 -16.3342 -6.78407 -10.0507 0 -0 38.4705 PRESSURE: 1531800 -11846.1 -3.59715 322.273 -3.59715 -11367.3 -149.701 346.05 -171.125 -13218.4 GPRESSURE: 1531800 277.313 82.5402 199.709 112.902 734.595 5.53268 384.239 -25.5817 -1085.07 PRESSAVG: 1531800 586.756 -31.6113 109.696 -31.6113 635.175 -30.1839 135.506 -49.6593 -1163.7 GPRESSAVG: 1531800 571.581 -23.2071 108.813 -23.5499 647.808 -46.1645 133.215 -48.4187 -1154.87 ENERGY: 1531800 6418.8722 12351.2607 4997.4908 251.3195 -113948.8554 1299.4669 3.1538 0.0000 35220.3607 -53406.9308 308.5789 -88627.2915 -53221.9330 309.2414 -12143.9274 -24.3862 454023.4515 19.4111 21.5059 SMD 1531900 -16.7208 -6.41328 -10.3895 0 -0 155.792 PRESSURE: 1531900 -11631.9 152.547 243.485 152.547 -11804.9 -3.52421 259.711 -23.256 -13280.1 GPRESSURE: 1531900 699.407 214.378 74.8084 93.0176 673.356 55.0404 165.349 65.9745 -1116.46 PRESSAVG: 1531900 598.28 -9.66822 82.7659 -9.66822 589.674 20.4092 102.737 -0.723239 -1228.46 GPRESSAVG: 1531900 611.058 -0.851286 90.8144 -17.7211 593.569 19.9652 107.482 -7.12129 -1228.8 ENERGY: 1531900 6391.4539 12225.5053 4951.1487 257.6546 -114132.3554 1456.7869 2.0270 0.0000 35398.0894 -53449.6897 310.1360 -88847.7791 -53265.1248 309.1705 -12238.9394 85.4347 453185.2017 -13.5034 -8.0562 SMD 1532000 -16.736 -6.32697 -10.2417 0 -0 104.11 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1532000 -11587.3 -336.081 469.845 -336.081 -12048.7 -47.8938 489.081 -69.2492 -13641.4 GPRESSURE: 1532000 617.953 -17.2589 234.183 -55.803 472.634 145.925 182.898 134.616 -1314.56 PRESSAVG: 1532000 661.966 -105.962 134.595 -105.962 566.622 99.9955 149.529 81.4652 -1181.39 GPRESSAVG: 1532000 658.306 -115.858 121.602 -110.677 562.813 109.485 140.84 93.4058 -1178.55 TIMING: 1532000 CPU: 6251.77, 0.023029/step Wall: 6251.77, 0.023029/step, 36.6354 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1532000 6462.4771 12370.2186 4990.2541 248.2750 -113787.4497 1211.3453 4.5466 0.0000 35076.4277 -53423.9052 307.3178 -88500.3330 -53241.1121 309.1576 -12425.7847 -74.6580 454964.2367 15.7320 14.1885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1532000 WRITING COORDINATES TO DCD FILE AT STEP 1532000 WRITING COORDINATES TO RESTART FILE AT STEP 1532000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1532000 FINISHED WRITING RESTART VELOCITIES SMD 1532100 -16.9284 -7.0313 -9.92118 0 0 -7.57991 PRESSURE: 1532100 -11282.2 -261.916 515.455 -261.916 -11469.8 278.76 525.76 264.5 -13740.6 GPRESSURE: 1532100 1038.19 -59.8504 209.718 -112.855 686.465 255.865 366.045 248.353 -1430.46 PRESSAVG: 1532100 712.872 35.79 117.267 35.79 460.054 90.6848 130.727 74.1655 -1220.32 GPRESSAVG: 1532100 708.875 25.9704 121.05 44.4432 451.604 73.083 137.727 68.4835 -1224.52 ENERGY: 1532100 6399.5593 12226.1077 4959.6342 233.3859 -113828.7661 1270.3769 2.5369 0.0000 35279.6753 -53457.4899 309.0986 -88737.1652 -53272.1769 309.2945 -12164.1958 98.0634 454856.9880 -15.7993 -21.3474 SMD 1532200 -16.74 -6.89895 -9.96989 0 -0 8.994 PRESSURE: 1532200 -11681 -283.065 333.911 -283.065 -12140.5 -465.162 338.099 -476.324 -13529.2 GPRESSURE: 1532200 442.491 -330.14 14.068 -131.761 375.616 -194.476 93.7768 -160.539 -1240.44 PRESSAVG: 1532200 790.368 -59.8652 137.016 -59.8652 419.197 -29.1674 142.072 -39.7082 -1270 GPRESSAVG: 1532200 792.783 -47.3254 147.02 -62.5342 429.677 -23.8183 132.256 -42.8994 -1273.55 ENERGY: 1532200 6484.1940 12280.7714 4993.4555 232.7993 -113835.9509 1273.5741 1.8308 0.0000 35130.7332 -53438.5927 307.7936 -88569.3259 -53252.9969 308.8774 -12450.2306 -140.7764 454695.6978 -20.1443 -17.0283 SMD 1532300 -16.9447 -6.91156 -9.90953 0 0 -12.3206 PRESSURE: 1532300 -11214.1 -374.873 221.909 -374.873 -11776.5 45.9618 230.646 34.8939 -14009.3 GPRESSURE: 1532300 716.461 -190.17 143.598 -168.673 168.816 241.002 141.437 161.027 -1708.88 PRESSAVG: 1532300 757.904 -111.531 114.846 -111.531 575.188 8.12949 122.369 -5.42487 -1364.37 GPRESSAVG: 1532300 763.215 -117.677 113.093 -106.894 567.341 13.0394 125.795 -2.94793 -1355.49 ENERGY: 1532300 6523.4284 12189.8464 5000.5250 249.0517 -113840.2946 1313.9625 0.7253 0.0000 35072.1180 -53490.6374 307.2801 -88562.7554 -53303.5427 308.7356 -12333.3093 -274.5352 454592.7599 -10.4255 -8.3113 SMD 1532400 -17.2379 -6.67315 -9.88613 0 0 -20.7978 PRESSURE: 1532400 -11647.9 -47.9359 38.6915 -47.9359 -11138.5 -195.482 52.1578 -193.162 -13449.7 GPRESSURE: 1532400 568.374 -21.672 111.156 50.8401 640.668 -238.615 299.868 -171.793 -1179.12 PRESSAVG: 1532400 711.222 -64.6788 115.641 -64.6788 491.186 -26.703 125.88 -30.4272 -1300.1 GPRESSAVG: 1532400 719.895 -68.2615 114.238 -63.86 497.08 -27.5217 122.018 -29.3615 -1313.4 ENERGY: 1532400 6314.6813 12241.6083 4994.4411 260.6378 -113734.2493 1145.1830 1.0825 0.0000 35179.6312 -53596.9839 308.2220 -88776.6151 -53405.0583 308.7181 -12078.7183 9.9744 454661.2589 -32.5625 -32.1425 SMD 1532500 -17.28 -6.77782 -10.2225 0 -0 95.6927 PRESSURE: 1532500 -11592.2 460.296 294.651 460.296 -12068.3 1.22743 305.984 -1.03896 -13675.4 GPRESSURE: 1532500 478.108 293.247 293.061 330.738 140.507 -81.1488 202.457 -244.368 -1476.41 PRESSAVG: 1532500 859.472 108.644 40.4085 108.644 538.077 -34.3432 55.1082 -34.4876 -1372 GPRESSAVG: 1532500 854.006 101.615 42.201 96.8997 545.984 -45.7355 71.2537 -29.3139 -1362.66 ENERGY: 1532500 6445.2122 12323.8956 4957.1964 244.6269 -113745.1135 1189.5503 1.2737 0.0000 35048.8012 -53534.5573 307.0758 -88583.3585 -53353.5815 308.2337 -12445.2776 -285.9322 454523.2114 8.5171 12.4425 SMD 1532600 -16.7438 -6.53684 -10.0395 0 -0 31.7769 PRESSURE: 1532600 -11398.1 31.8886 438.466 31.8886 -11677.5 -71.7546 450.428 -72.7343 -13497.5 GPRESSURE: 1532600 883.729 69.5117 387.524 56.0105 582.645 -154.971 278.926 -77.8745 -1343.87 PRESSAVG: 1532600 806.152 74.756 99.454 74.756 541.378 -71.8749 109.803 -72.4023 -1355.28 GPRESSAVG: 1532600 808.955 88.0302 107.566 74.0103 539.596 -63.6606 101.049 -81.3993 -1363.11 ENERGY: 1532600 6375.0434 12295.9725 4977.0513 225.0485 -113727.1261 1393.7002 1.9959 0.0000 34954.4076 -53503.9067 306.2488 -88458.3143 -53318.0576 308.1736 -12191.0168 40.8355 454893.0990 -2.5845 -4.8538 SMD 1532700 -16.1761 -6.71731 -9.88893 0 0 -20.8685 PRESSURE: 1532700 -11825.5 -253.977 61.2938 -253.977 -12033.9 -384.118 74.3257 -386.785 -13423.1 GPRESSURE: 1532700 763.621 -19.841 74.6539 -172.254 734.919 -195.755 216.405 -102.465 -1137.54 PRESSAVG: 1532700 724.832 -15.9437 39.9034 -15.9437 556.017 -88.7891 53.855 -87.823 -1261.91 GPRESSAVG: 1532700 716.713 -20.6658 31.7714 -9.30828 557.553 -74.4851 60.1257 -84.6802 -1257.96 ENERGY: 1532700 6430.8179 12219.5484 4959.1738 254.5704 -113835.8986 1323.1697 1.6180 0.0000 35130.0590 -53516.9414 307.7877 -88647.0004 -53338.9720 308.8248 -12427.4958 120.3330 455202.4699 6.3145 5.4352 SMD 1532800 -16.2413 -6.72803 -9.99112 0 -0 14.2847 PRESSURE: 1532800 -11767.2 381.069 156.761 381.069 -12103.3 -135.292 167.164 -142.152 -13991 GPRESSURE: 1532800 684.362 268.815 99.8777 278.482 330.884 159.902 -7.78429 4.10302 -1935.78 PRESSAVG: 1532800 787.143 69.8019 18.9266 69.8019 493.906 -120.828 31.1533 -126.815 -1318.66 GPRESSAVG: 1532800 788.387 66.2932 18.1711 69.9314 484.329 -123.635 29.8204 -123.329 -1319.81 ENERGY: 1532800 6435.8449 12361.1081 4989.2880 246.2275 -113705.2253 1254.6912 1.5686 0.0000 34908.3811 -53508.1160 305.8455 -88416.4971 -53319.0565 307.7804 -12620.5024 -306.8438 455171.2990 -12.5360 -15.6979 SMD 1532900 -16.3607 -6.54822 -9.92988 0 0 -7.33827 PRESSURE: 1532900 -11228.7 126.628 -201.278 126.628 -11008.7 -27.0711 -189.203 -38.4143 -12652.7 GPRESSURE: 1532900 1087.38 -48.5625 -102.683 -50.0449 1153.04 111.989 65.7936 6.86196 -525.67 PRESSAVG: 1532900 662.888 41.4306 -2.0772 41.4306 531.801 -127.496 9.71011 -134.481 -1256.19 GPRESSAVG: 1532900 654.931 38.7524 -12.5582 40.0728 529.707 -136.983 8.86483 -138.219 -1249.67 ENERGY: 1532900 6338.7062 12427.5953 5007.7021 249.7504 -114161.1594 1564.4716 1.6305 0.0000 35012.6969 -53558.6065 306.7595 -88571.3034 -53373.6547 307.8360 -11629.9939 571.5846 454134.7699 -20.5003 -21.6781 SMD 1533000 -16.3352 -6.65846 -9.78164 0 0 -59.1835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1533000 -11859.7 71.4193 -218.925 71.4193 -11237.4 114.611 -200.218 108.915 -12985.2 GPRESSURE: 1533000 527.886 -72.3217 -123.301 -102.23 849.259 14.1128 -137.124 8.51464 -884.032 PRESSAVG: 1533000 560.726 -18.5721 -59.6291 -18.5721 606.03 -30.6161 -47.8527 -37.8598 -1249.6 GPRESSAVG: 1533000 563.488 -10.2791 -53.6288 -17.5938 610.925 -22.8778 -49.0554 -38.8389 -1253.85 TIMING: 1533000 CPU: 6274.83, 0.0230669/step Wall: 6274.83, 0.0230669/step, 36.6891 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1533000 6445.1301 12310.3506 5032.7650 259.2774 -113780.3818 1186.1615 1.7532 0.0000 34998.8396 -53546.1044 306.6381 -88544.9440 -53366.9599 308.0901 -12027.4238 164.3712 453473.4258 -27.6154 -26.4805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1533000 WRITING COORDINATES TO DCD FILE AT STEP 1533000 WRITING COORDINATES TO RESTART FILE AT STEP 1533000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1533000 FINISHED WRITING RESTART VELOCITIES SMD 1533100 -16.3048 -6.79553 -9.95444 0 -0 0.499078 PRESSURE: 1533100 -11990 233.146 38.9939 233.146 -11929 78.0943 55.6055 81.8336 -14289.3 GPRESSURE: 1533100 309.411 207.629 -28.2115 99.5446 11.8848 43.0807 60.5123 -8.20721 -2057.91 PRESSAVG: 1533100 668.537 -103.329 24.8899 -103.329 624.2 45.4391 43.9769 43.2864 -1221.71 GPRESSAVG: 1533100 668.439 -88.9904 23.9618 -106.672 623.773 40.3033 34.5673 39.3196 -1214.4 ENERGY: 1533100 6486.1623 12250.8970 4939.2146 246.6081 -113422.9672 922.8373 1.6059 0.0000 34999.8951 -53575.7468 306.6473 -88575.6420 -53387.8139 307.9444 -12736.1128 -578.8708 454868.8056 23.6752 25.9389 SMD 1533200 -16.1292 -6.64413 -10.0056 0 -0 17.9299 PRESSURE: 1533200 -11480.9 89.1723 177.679 89.1723 -11103.3 -28.0688 195.202 -34.833 -13552.4 GPRESSURE: 1533200 578.7 156.164 97.1272 284.374 1122.08 -46.2351 179.114 -34.6317 -1350.44 PRESSAVG: 1533200 527.178 33.3251 -45.8702 33.3251 714.379 -15.785 -30.5699 -12.2923 -1150.45 GPRESSAVG: 1533200 529.623 20.3511 -41.9063 25.749 716.457 -18.4514 -16.1077 -6.78272 -1161.5 ENERGY: 1533200 6315.7775 12336.1025 4964.3305 259.6322 -113793.1942 1261.2402 1.1725 0.0000 35044.3863 -53610.5525 307.0371 -88654.9388 -53423.4136 307.9863 -12045.5068 116.7786 454046.4485 30.3680 28.1942 SMD 1533300 -16.4456 -6.5884 -10.2764 0 -0 111.669 PRESSURE: 1533300 -11480 -253.163 311.594 -253.163 -11281.3 -136.096 323.25 -134.496 -12956.8 GPRESSURE: 1533300 849.436 88.4101 25.6387 17.2613 997.274 -46.4206 145.61 -151.761 -911.837 PRESSAVG: 1533300 615.998 -14.5821 105.211 -14.5821 593.02 18.9439 123.427 15.7288 -1228.04 GPRESSAVG: 1533300 608.395 -19.6157 102.075 0.50566 591.904 14.7079 113.602 17.9425 -1218.99 ENERGY: 1533300 6306.2056 12326.0180 4937.5669 253.6946 -114023.4304 1462.5474 0.8088 0.0000 35098.3428 -53638.2463 307.5099 -88736.5891 -53453.2327 307.4083 -11906.0457 311.6245 453391.5482 -6.3422 -6.2315 SMD 1533400 -16.4774 -6.42992 -10.61 0 -0 227.194 PRESSURE: 1533400 -11626.2 -236.965 31.6525 -236.965 -11388.2 -141.871 40.8348 -158.683 -13034.1 GPRESSURE: 1533400 947.881 72.6036 -17.0354 105.872 870.283 127.271 -80.6724 -67.4624 -1030.72 PRESSAVG: 1533400 459.156 41.4276 23.9622 41.4276 667.072 28.1098 36.2684 19.4314 -1143.88 GPRESSAVG: 1533400 470.37 46.8088 29.9334 38.0929 667.532 33.1487 33.6891 22.9327 -1149.08 ENERGY: 1533400 6333.7889 12289.9733 4915.7102 252.4013 -114100.0726 1379.1615 1.3062 0.0000 35158.0027 -53769.7285 308.0326 -88927.7312 -53584.8719 307.8625 -12016.1699 262.4827 453004.3574 -5.8839 -3.7266 SMD 1533500 -16.1881 -6.69524 -10.1653 0 -0 72.3782 PRESSURE: 1533500 -11989.3 -158.691 158.11 -158.691 -11657.5 -162.057 167.645 -171.118 -13704.4 GPRESSURE: 1533500 502.912 -90.3733 116.806 -131.284 841.156 -91.7301 49.5082 -22.7233 -1480.97 PRESSAVG: 1533500 532.57 -8.69892 18.7533 -8.69892 636.266 26.8707 29.0972 16.299 -1136.95 GPRESSAVG: 1533500 535.734 -16.7392 15.7248 -20.5072 639.924 37.1537 27.6064 8.3866 -1140.1 ENERGY: 1533500 6470.8272 12229.3776 4943.9411 240.0860 -113768.3874 1238.9905 0.7325 0.0000 34917.3904 -53727.0421 305.9245 -88644.4325 -53549.6821 307.5028 -12450.3998 -45.6356 454086.5349 10.6293 11.8515 SMD 1533600 -15.9085 -6.92979 -9.41539 0 0 -188.501 PRESSURE: 1533600 -11051.7 -100.704 138.203 -100.704 -11754.7 390.67 155.439 395.737 -13304.9 GPRESSURE: 1533600 1198.76 -88.7766 187.878 -147.638 960.498 271.026 -90.5992 245.023 -966.237 PRESSAVG: 1533600 529.549 -46.6412 117.28 -46.6412 623.213 12.2536 129.213 8.38691 -1166.6 GPRESSAVG: 1533600 519.205 -47.8543 118.31 -41.9938 623.23 0.821939 144.747 12.2031 -1165.13 ENERGY: 1533600 6408.6356 12316.2841 4938.1038 276.6282 -113777.7202 1411.7254 1.3523 0.0000 34817.8845 -53607.1063 305.0526 -88424.9908 -53428.8809 307.4645 -12037.1002 397.6729 453464.8269 -4.6133 -7.5636 SMD 1533700 -16.015 -6.88723 -9.41282 0 0 -189.74 PRESSURE: 1533700 -12156.9 20.4325 -220.839 20.4325 -11710.6 126.271 -206.767 118.04 -13991.1 GPRESSURE: 1533700 574.267 -68.9951 -13.0898 -27.4009 666.167 44.5752 106.403 -19.3325 -1507.95 PRESSAVG: 1533700 678.752 -69.0987 35.7373 -69.0987 594.11 114.091 51.3273 114.337 -1232.98 GPRESSAVG: 1533700 679.407 -61.7303 42.2532 -69.4088 598.319 104.799 34.74 113.677 -1228.97 ENERGY: 1533700 6424.1778 12310.2256 4954.0948 239.1248 -113752.6469 1317.1010 1.4516 0.0000 34880.4728 -53625.9985 305.6010 -88506.4713 -53438.9758 307.4205 -12619.5291 -89.1734 452936.4771 13.2928 16.2516 SMD 1533800 -16.033 -6.77959 -10.0368 0 -0 26.6745 PRESSURE: 1533800 -12256.6 -68.6825 6.56011 -68.6825 -11517.4 -74.646 13.8207 -97.2665 -13532.4 GPRESSURE: 1533800 424.727 -229.675 327.896 -152.464 891.499 70.9657 164.78 46.3236 -1158.2 PRESSAVG: 1533800 603.468 33.1651 78.8473 33.1651 663.065 110.647 90.2074 97.8239 -1238.98 GPRESSAVG: 1533800 607.89 30.139 72.5604 29.1032 653.373 129.468 96.1733 108.458 -1241.69 ENERGY: 1533800 6500.2548 12236.7513 4950.6931 249.0494 -113645.0592 1236.9350 2.0759 0.0000 34883.8812 -53585.4186 305.6309 -88469.2998 -53407.9950 307.6223 -12435.4385 52.6752 453343.7256 9.1849 6.5247 SMD 1533900 -15.62 -6.75279 -10.3825 0 -0 146.41 PRESSURE: 1533900 -10934.9 -123.625 345.816 -123.625 -11240.9 290.629 356.211 271.729 -13654.9 GPRESSURE: 1533900 1163.66 -99.4726 334.484 -2.5847 991.766 232.654 307.585 242.556 -1215.85 PRESSAVG: 1533900 609.101 13.1383 139.422 13.1383 629.023 69.4366 148.679 49.3043 -1152.65 GPRESSAVG: 1533900 604.333 10.073 137.123 31.3906 624.638 65.6554 150.357 50.9481 -1151.36 ENERGY: 1533900 6343.7593 12321.5082 4891.7207 239.9242 -113692.0350 1307.6652 1.9959 0.0000 35070.3821 -53515.0795 307.2649 -88585.4616 -53324.4106 308.4922 -11943.5320 313.1906 453512.1720 28.4920 25.8709 SMD 1534000 -15.7651 -7.30234 -9.9815 0 -0 6.77478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1534000 -11623.6 316.334 192.667 316.334 -11450.8 214.672 211.55 202.622 -13272.8 GPRESSURE: 1534000 477.321 195.686 90.5553 301.543 610.504 315.889 267.5 181.948 -1201.19 PRESSAVG: 1534000 645.556 97.9523 172.108 97.9523 691.776 167.143 186.982 151.63 -1333.89 GPRESSAVG: 1534000 642.328 103.086 164.52 92.6878 690.998 167.477 170.558 132.824 -1341.36 TIMING: 1534000 CPU: 6297.77, 0.0229347/step Wall: 6297.77, 0.0229347/step, 36.4725 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1534000 6354.7189 12272.4229 4974.4907 265.4638 -113372.3308 1094.4121 2.0461 0.0000 34871.8879 -53536.8884 305.5258 -88408.7763 -53353.4867 307.6194 -12115.7340 -37.7876 454562.9198 1.1471 -2.6779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1534000 WRITING COORDINATES TO DCD FILE AT STEP 1534000 WRITING COORDINATES TO RESTART FILE AT STEP 1534000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1534000 FINISHED WRITING RESTART VELOCITIES SMD 1534100 -16.2404 -6.9877 -9.56099 0 0 -139.655 PRESSURE: 1534100 -11264.5 -85.1105 -22.337 -85.1105 -11678.2 122.912 -6.99217 110.43 -13759.6 GPRESSURE: 1534100 625.727 65.6338 8.55956 -107.011 464.742 238.291 230.663 258.732 -1624.41 PRESSAVG: 1534100 600.125 10.6353 75.338 10.6353 657.11 66.2434 90.6987 49.9301 -1200.91 GPRESSAVG: 1534100 599.003 20.4556 74.67 -2.5365 657.827 60.4508 109.077 61.2136 -1187.87 ENERGY: 1534100 6377.1583 12221.7685 4946.0137 279.2854 -113570.4174 1054.3095 1.0574 0.0000 35186.7962 -53504.0284 308.2848 -88690.8245 -53313.4212 308.2713 -12234.1056 -177.9799 453733.8613 18.7755 22.9853 SMD 1534200 -16.4977 -6.76399 -9.71628 0 0 -86.0564 PRESSURE: 1534200 -11533.7 104.918 -348.533 104.918 -11596.3 -206.221 -337.904 -218.187 -13266.2 GPRESSURE: 1534200 487.721 15.1651 -191.185 111.628 629.117 73.106 -146.71 -66.6517 -1209.95 PRESSAVG: 1534200 584.429 10.6448 78.2651 10.6448 643.137 80.6232 94.1078 69.4742 -1253.91 GPRESSAVG: 1534200 581.596 8.17707 86.1627 11.3631 656.869 95.2054 91.1346 51.0295 -1257.52 ENERGY: 1534200 6324.5230 12361.4043 4949.6882 250.6650 -113676.3569 1143.5608 0.7455 0.0000 35085.7273 -53560.0427 307.3993 -88645.7700 -53361.8576 308.4002 -12132.0811 -31.0368 453520.2167 -8.7799 -6.3527 SMD 1534300 -16.6273 -6.86156 -10.2076 0 -0 84.2659 PRESSURE: 1534300 -11896 -205.835 89.7261 -205.835 -11817.9 11.8243 93.3577 7.5865 -12923 GPRESSURE: 1534300 649.153 -194.25 182.134 -157.377 482.352 55.7847 146.477 133.873 -823.432 PRESSAVG: 1534300 511.277 -13.103 132.453 -13.103 610.564 54.789 139.919 50.2836 -1175.8 GPRESSAVG: 1534300 526.902 -24.6239 129.078 1.30759 598.611 49.0591 137.031 60.6739 -1180.26 ENERGY: 1534300 6363.5317 12340.4086 4963.0314 239.9017 -113610.1538 1123.1713 0.2937 0.0000 35111.0355 -53468.7800 307.6211 -88579.8155 -53279.5793 308.4604 -12212.3234 102.6908 453895.4545 -17.9856 -18.2502 SMD 1534400 -16.5782 -6.64904 -10.2441 0 -0 96.6215 PRESSURE: 1534400 -12355.2 -44.0598 264.931 -44.0598 -11908.5 205.607 273.581 205.391 -13316.4 GPRESSURE: 1534400 356.494 -6.54142 258.709 -37.6243 498.383 243.471 54.4877 224.733 -1017.96 PRESSAVG: 1534400 533.301 -38.4426 86.6514 -38.4426 600.349 39.1321 93.9159 37.4466 -1191.88 GPRESSAVG: 1534400 537.752 -25.5244 82.1858 -47.4419 597.794 33.8872 91.0985 40.3065 -1185.91 ENERGY: 1534400 6391.7166 12311.7988 4979.3054 264.0854 -113671.7039 1104.5702 0.9065 0.0000 35166.4367 -53452.8843 308.1064 -88619.3211 -53268.2817 308.5389 -12526.6868 -54.3597 453835.3568 -19.4101 -16.7872 SMD 1534500 -16.3715 -6.72005 -9.98731 0 -0 7.05465 PRESSURE: 1534500 -11782.4 -18.6966 180.676 -18.6966 -11837.5 -46.025 189.001 -62.1718 -13138.1 GPRESSURE: 1534500 889.434 -67.1147 12.6517 -22.2599 717.601 11.0389 270.715 132.733 -853.38 PRESSAVG: 1534500 528.657 33.4582 96.3967 33.4582 724.667 62.2836 102.745 53.9359 -1205.28 GPRESSAVG: 1534500 522.078 39.0512 98.7134 30.9934 720.586 57.6603 96.0746 59.5426 -1208.25 ENERGY: 1534500 6443.6280 12215.7655 4974.8645 244.7286 -113604.1274 1047.0063 1.3597 0.0000 35300.5442 -53376.2305 309.2814 -88676.7748 -53185.1470 308.9337 -12252.6401 251.2183 452799.1338 16.0157 11.4699 SMD 1534600 -16.3786 -6.79744 -9.8523 0 0 -40.1951 PRESSURE: 1534600 -11892.2 21.4008 93.5142 21.4008 -12144.6 -10.8754 106.676 -31.6295 -13903.2 GPRESSURE: 1534600 473.862 202.002 28.4152 254.694 264.556 76.8272 154.735 -14.5664 -1744.19 PRESSAVG: 1534600 696.836 25.0661 -60.4855 25.0661 550.987 69.6423 -47.5088 51.9368 -1227.9 GPRESSAVG: 1534600 682.69 10.6402 -62.5017 26.9403 563.806 71.9087 -25.4591 49.5013 -1225.09 ENERGY: 1534600 6402.7856 12233.8484 4895.1544 248.4581 -113655.3008 1148.8377 2.0352 0.0000 35278.7789 -53445.4024 309.0907 -88724.1813 -53259.3850 308.8892 -12646.6500 -335.2558 454473.5624 6.6401 7.1355 SMD 1534700 -16.4536 -6.58061 -10.0043 0 -0 12.2487 PRESSURE: 1534700 -11357.3 -81.5718 -217.811 -81.5718 -10913.6 100.314 -210.819 92.5133 -12850.6 GPRESSURE: 1534700 788.878 -5.07408 -198.402 137.524 1034.78 3.1308 -8.60417 185.04 -907.397 PRESSAVG: 1534700 587.728 113.36 -43.8683 113.36 695.698 86.2209 -33.3002 69.9638 -1311.22 GPRESSAVG: 1534700 593.179 121.207 -36.4485 117.189 685.199 80.985 -39.285 72.5216 -1313.8 ENERGY: 1534700 6310.0284 12358.0591 4972.1202 245.4170 -113747.6133 1266.2669 1.9745 0.0000 35080.4416 -53513.3056 307.3530 -88593.7473 -53326.1728 308.5778 -11707.1595 305.4211 454112.4337 -9.2662 -11.8086 SMD 1534800 -16.7895 -6.51774 -10.1304 0 -0 55.725 PRESSURE: 1534800 -11491.3 -16.1756 234.723 -16.1756 -12110.2 38.9878 244.297 31.1067 -13624.6 GPRESSURE: 1534800 464.889 -9.00792 -143.728 91.5739 284.424 -14.7727 125.224 298.277 -1574.35 PRESSAVG: 1534800 676.241 2.84494 -50.9254 2.84494 601.088 185.59 -41.5933 178.299 -1254.03 GPRESSAVG: 1534800 678.048 3.94803 -66.3575 -12.0783 599.031 187.495 -35.8833 168.238 -1257.86 ENERGY: 1534800 6411.9941 12208.9306 4943.7239 232.6194 -113629.0631 1368.8286 1.6963 0.0000 34905.8999 -53555.3703 305.8238 -88461.2701 -53373.3799 308.1093 -12408.6991 -275.0123 454489.9584 7.7671 6.4050 SMD 1534900 -16.7873 -6.17965 -10.0618 0 -0 31.5581 PRESSURE: 1534900 -11659.7 -74.3778 341.575 -74.3778 -11454.9 300.656 349.252 285.97 -13226 GPRESSURE: 1534900 499.893 34.2068 270.645 -131.147 835.292 121.014 248.75 293.273 -1203.53 PRESSAVG: 1534900 667.087 47.8533 -57.6246 47.8533 548.936 16.285 -51.1514 3.19694 -1231.79 GPRESSAVG: 1534900 667.364 47.5969 -49.5502 49.5591 559.869 11.0264 -61.1643 11.2053 -1234.14 ENERGY: 1534900 6415.8926 12172.0918 4998.1325 232.6427 -113700.7535 1390.4277 2.2182 0.0000 34912.4063 -53576.9418 305.8808 -88489.3481 -53395.8596 307.6970 -12113.5431 43.8861 453498.1500 -5.2542 -2.3029 SMD 1535000 -16.8607 -6.5701 -9.71871 0 0 -87.9933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1535000 -11463.5 240.04 -126.615 240.04 -11563.3 199.256 -119.27 192.652 -13334.1 GPRESSURE: 1535000 868.528 151.893 -3.16947 286.837 666.194 -49.7977 14.507 129.578 -1204.01 PRESSAVG: 1535000 640.452 40.7843 -43.0427 40.7843 617.137 104.25 -36.6352 92.8154 -1156.63 GPRESSAVG: 1535000 648.932 33.365 -34.5027 46.059 612.895 112.315 -36.908 92.5369 -1153.22 TIMING: 1535000 CPU: 6320.63, 0.0228615/step Wall: 6320.63, 0.0228615/step, 36.3498 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1535000 6369.4429 12256.3054 4959.4111 243.1950 -113781.2801 1323.0898 2.7686 0.0000 35062.9588 -53564.1085 307.1998 -88627.0672 -53377.2555 307.2056 -12120.3044 110.2390 453836.5439 33.6538 36.2023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1535000 WRITING COORDINATES TO DCD FILE AT STEP 1535000 WRITING COORDINATES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART VELOCITIES SMD 1535100 -16.1468 -6.63956 -9.58945 0 0 -133.243 PRESSURE: 1535100 -12025.2 -1.09048 -58.795 -1.09048 -11176.7 -201.169 -45.7491 -214.697 -13628.6 GPRESSURE: 1535100 501.668 90.7032 50.7673 64.1096 787.001 -129.409 62.0662 96.4096 -1369 PRESSAVG: 1535100 647.899 43.8047 42.0929 43.8047 755.453 -15.0862 58.1327 -24.8589 -1383.08 GPRESSAVG: 1535100 643.926 48.4837 42.5048 49.0697 750.582 -11.2127 61.2565 -33.1344 -1372.88 ENERGY: 1535100 6459.8811 12302.7493 4992.1603 245.7476 -113951.9516 1307.6235 2.9820 0.0000 35017.1324 -53623.6753 306.7983 -88640.8078 -53435.4498 307.4456 -12276.8171 -26.7759 453356.4149 6.7585 7.2101 SMD 1535200 -16.0762 -7.02345 -10.0278 0 -0 18.6921 PRESSURE: 1535200 -12397.3 333.309 -130.739 333.309 -11853.9 -207.705 -111.013 -230.97 -13290.5 GPRESSURE: 1535200 209.475 244.187 -80.9502 208.439 39.4581 19.4544 16.7998 -87.8815 -1366.26 PRESSAVG: 1535200 585.958 56.3703 34.2108 56.3703 805.497 -71.2982 49.7825 -90.176 -1325.16 GPRESSAVG: 1535200 598.161 52.6772 25.384 58.1391 803.186 -79.2688 51.2575 -71.0846 -1333.89 ENERGY: 1535200 6267.5540 12243.6964 4960.8714 266.5946 -113202.3821 851.2932 3.2828 0.0000 35021.7454 -53587.3444 306.8388 -88609.0898 -53396.0511 307.4223 -12513.9111 -372.4438 454219.6184 22.0977 22.4863 LDB: ============= START OF LOAD BALANCING ============== 6332.84 LDB: ============== END OF LOAD BALANCING =============== 6332.84 SMD 1535300 -15.9169 -6.74509 -10.2666 0 -0 101.284 PRESSURE: 1535300 -12421.6 410.095 -62.8636 410.095 -11999.4 -302.826 -40.5757 -324.164 -14255.6 GPRESSURE: 1535300 197.768 143.829 113.509 372.605 180.513 -80.7599 -56.099 112.94 -2101.97 PRESSAVG: 1535300 722.57 137.328 98.6934 137.328 618.448 -9.56759 116.84 -35.9529 -1377.55 GPRESSAVG: 1535300 715.744 139.174 97.5159 132.235 618.695 -3.05969 101.48 -31.2352 -1378.44 ENERGY: 1535300 6440.1373 12195.3994 4969.0150 251.0213 -113449.8093 911.3636 3.4664 0.0000 35136.2371 -53543.1692 307.8419 -88679.4064 -53354.8852 307.2561 -12892.1788 -574.5641 453865.8787 -12.1762 -14.6660 LDB: ============= START OF LOAD BALANCING ============== 6335.14 LDB: TIME 6335.14 LOAD: AVG 1.50454 MAX 1.54152 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22192 LDB: TIME 6335.14 LOAD: AVG 1.50454 MAX 1.54152 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22192 LDB: ============== END OF LOAD BALANCING =============== 6335.15 SMD 1535400 -15.8837 -6.72646 -10.0901 0 -0 39.6422 PRESSURE: 1535400 -11138.6 292.349 -75.7297 292.349 -11098 146.078 -53.6775 127.581 -13568.6 GPRESSURE: 1535400 1249.94 335.763 -64.6163 78.5708 1202.87 136.428 7.9489 41.8244 -1206.82 PRESSAVG: 1535400 699.007 219.099 4.39996 219.099 659.789 99.9791 26.1309 77.797 -1382.69 GPRESSAVG: 1535400 691.404 217.183 3.61459 214.558 664.13 94.7208 38.4681 60.0689 -1380.41 ENERGY: 1535400 6434.2808 12198.8940 5020.2438 262.5892 -113605.4487 1190.7730 3.0083 0.0000 34950.8575 -53544.8021 306.2177 -88495.6595 -53359.7184 307.9544 -11935.0540 415.3311 451854.2878 -7.9660 -8.2921 SMD 1535500 -15.965 -6.75755 -9.72483 0 0 -87.6026 PRESSURE: 1535500 -11214.8 332.226 -277.473 332.226 -11662.9 -4.34425 -256.007 -14.8077 -13393.4 GPRESSURE: 1535500 1119.06 198.156 -314.929 -33.1992 780.134 83.0158 -210.792 63.5951 -1269.62 PRESSAVG: 1535500 777.569 163.887 -75.2827 163.887 655.762 55.5417 -55.6509 44.8168 -1374.97 GPRESSAVG: 1535500 778.365 167.493 -70.2214 160.84 665.388 59.834 -53.7804 50.2862 -1379.68 ENERGY: 1535500 6397.1226 12136.8772 5006.6278 241.8449 -113612.9055 1166.5043 3.3371 0.0000 35089.1948 -53571.3968 307.4297 -88660.5915 -53384.6491 307.9796 -12090.3939 209.8586 452310.7157 19.4527 21.3581 SMD 1535600 -16.3504 -6.74175 -9.82396 0 0 -53.5127 PRESSURE: 1535600 -11615.2 237.95 -138.915 237.95 -11758.1 -142.556 -119.089 -155.457 -13592.8 GPRESSURE: 1535600 895.976 198.814 -105.93 99.062 702.297 45.5252 -95.0187 92.3006 -1295.62 PRESSAVG: 1535600 662.074 144.658 -119.844 144.658 610.007 37.4208 -98.4345 24.8689 -1341.65 GPRESSAVG: 1535600 663.594 142.119 -127.173 156.365 605.534 38.8319 -94.8461 28.0694 -1341.79 ENERGY: 1535600 6440.4038 12281.3502 4943.3332 242.8287 -113602.0434 1085.4944 3.2342 0.0000 34983.7440 -53621.6549 306.5058 -88605.3989 -53437.7767 307.5791 -12322.0369 100.8844 452739.9227 -23.1913 -24.2205 SMD 1535700 -16.7271 -6.7841 -10.225 0 -0 85.4683 PRESSURE: 1535700 -11948.7 219.734 -75.8459 219.734 -11814.4 205.9 -55.4327 193.668 -13942.8 GPRESSURE: 1535700 654.006 312.62 -128.541 221.307 625.242 305.439 -36.4204 197.062 -1609.8 PRESSAVG: 1535700 684.427 189.816 -61.4762 189.816 707.214 -3.77752 -42.4712 -15.4521 -1336.55 GPRESSAVG: 1535700 680.862 181.144 -55.0193 176.827 699.093 -4.8328 -48.3404 -22.394 -1326.94 ENERGY: 1535700 6376.7422 12397.9043 4934.2758 241.6774 -113817.3521 1231.0947 2.8936 0.0000 35050.0919 -53582.6722 307.0871 -88632.7641 -53394.6696 307.6722 -12568.6413 -110.1857 452971.1814 18.3647 17.6712 SMD 1535800 -16.7394 -6.36748 -10.3503 0 -0 128.647 PRESSURE: 1535800 -11933.2 273.725 138.925 273.725 -11916 457.714 153.699 451.546 -13840 GPRESSURE: 1535800 490.4 286.98 102.608 428.74 331.775 129.96 34.2979 259.69 -1559.27 PRESSAVG: 1535800 685.667 120.309 -73.4596 120.309 694.647 91.8806 -59.6388 80.6061 -1386.61 GPRESSAVG: 1535800 695.399 126.277 -80.1448 133.664 687.804 87.9049 -46.3202 74.1032 -1390.82 ENERGY: 1535800 6242.4917 12368.2187 4971.7649 259.3055 -113533.0718 969.0911 2.4258 0.0000 35157.8361 -53561.9380 308.0311 -88719.7741 -53373.3363 308.3111 -12563.0736 -245.6981 453579.5418 -2.0982 -2.5389 SMD 1535900 -16.7177 -6.42515 -10.5332 0 -0 191.846 PRESSURE: 1535900 -11649.5 265.583 149.137 265.583 -11463.6 -137.682 160.664 -149.743 -13587.5 GPRESSURE: 1535900 750.3 -150.111 52.0565 -31.0628 658.114 -133.015 94.7625 -191.92 -1445.8 PRESSAVG: 1535900 700.697 176.305 -34.0717 176.305 689.496 -27.8427 -22.2339 -36.8162 -1349.79 GPRESSAVG: 1535900 697.674 177.296 -29.067 173.253 684.3 -25.6271 -44.2025 -29.9459 -1346.81 ENERGY: 1535900 6421.4459 12250.3829 4952.2531 249.7934 -114059.3637 1519.5202 2.3451 0.0000 35263.7105 -53399.9128 308.9587 -88663.6233 -53211.5615 308.5376 -12233.5282 -12.4610 452992.6351 13.4668 11.7216 SMD 1536000 -16.3567 -6.16781 -10.4484 0 -0 162.029 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1536000 -11720.2 53.8951 -250.346 53.8951 -11134.8 277.591 -232.886 253.673 -13320.6 GPRESSURE: 1536000 685.764 73.3013 -137.435 -50.5849 814.607 201.774 -135.841 69.942 -1309.47 PRESSAVG: 1536000 711.906 102.509 -69.0887 102.509 587.559 140.795 -56.4433 123.959 -1347.21 GPRESSAVG: 1536000 710.734 105.826 -66.5292 110.044 595.678 150.53 -46.9588 119.707 -1349.18 TIMING: 1536000 CPU: 6343.61, 0.0229786/step Wall: 6343.61, 0.0229786/step, 36.5296 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1536000 6381.6030 12210.3585 4978.0929 248.5717 -114035.5963 1476.3248 3.3759 0.0000 35345.1096 -53392.1599 309.6719 -88737.2694 -53206.3779 309.6311 -12058.5432 63.6350 453453.5531 -15.9138 -14.2578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1536000 WRITING COORDINATES TO DCD FILE AT STEP 1536000 WRITING COORDINATES TO RESTART FILE AT STEP 1536000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1536000 FINISHED WRITING RESTART VELOCITIES SMD 1536100 -16.1913 -6.79435 -10.0641 0 -0 28.1739 PRESSURE: 1536100 -11116.4 -181.88 -530.641 -181.88 -10983.6 41.5722 -510.609 27.6186 -13445.4 GPRESSURE: 1536100 1133.85 189.038 -217.285 -48.7783 925.67 193.046 -242.997 193.906 -1107.72 PRESSAVG: 1536100 673.463 110.147 -146.226 110.147 588.302 141.255 -125.6 121.695 -1296.8 GPRESSAVG: 1536100 680.492 117.86 -144.592 97.2531 598.055 133.471 -123.144 122.642 -1296.17 ENERGY: 1536100 6465.6938 12319.4734 4989.4091 249.4519 -113618.1777 1178.7231 2.4908 0.0000 35097.8389 -53315.0967 307.5054 -88412.9356 -53131.7702 308.9429 -11848.4681 317.2686 454436.4697 -11.6798 -5.8741 SMD 1536200 -16.046 -6.75227 -9.6093 0 0 -130.17 PRESSURE: 1536200 -11908.7 283.483 -622.686 283.483 -11964.4 344.788 -601.129 329.282 -13861.2 GPRESSURE: 1536200 769.289 551.362 -389.918 486.915 288.344 287.008 -475.477 186.441 -1385.77 PRESSAVG: 1536200 608.949 157.867 -138.981 157.867 638.256 119.283 -117.665 103.216 -1224.28 GPRESSAVG: 1536200 608.181 145.887 -134.362 167.798 631.168 113.163 -121.911 102.597 -1224.58 ENERGY: 1536200 6351.4991 12353.5131 4992.5960 249.6363 -113657.5109 1329.2273 2.1754 0.0000 35036.0240 -53342.8398 306.9639 -88378.8638 -53158.0164 308.6400 -12578.1191 -109.3791 454611.8521 7.6431 4.9241 SMD 1536300 -16.621 -6.52404 -9.76163 0 0 -77.597 PRESSURE: 1536300 -12068.8 139.924 -368.034 139.924 -12232.3 207.507 -349.608 186.568 -13729.3 GPRESSURE: 1536300 619.363 -109.963 -67.5214 45.1466 451.007 82.8217 -296.8 114.654 -1473.76 PRESSAVG: 1536300 706.464 162.624 -122.456 162.624 626.573 47.508 -102.093 32.0578 -1326.44 GPRESSAVG: 1536300 703.558 164.714 -138.686 151.35 630.371 44.1051 -98.5111 34.8859 -1329.17 ENERGY: 1536300 6293.9917 12411.1505 5001.4927 252.6478 -113700.1853 1180.0001 2.7293 0.0000 35078.6583 -53479.5148 307.3374 -88558.1731 -53287.4975 308.2676 -12676.8025 -134.4636 454638.5329 2.1992 1.5853 SMD 1536400 -17.0275 -6.86276 -9.83031 0 0 -54.0863 PRESSURE: 1536400 -11449.8 53.1112 -122.934 53.1112 -12123.3 392.523 -109.769 373.413 -13931.7 GPRESSURE: 1536400 801.55 -165.668 6.0221 -32.3922 466.915 285.833 172.663 108.91 -1581.26 PRESSAVG: 1536400 874.403 53.5206 5.84036 53.5206 606.964 72.6747 21.0948 51.8297 -1351.34 GPRESSAVG: 1536400 861.107 50.2664 18.8095 59.6847 616.591 74.0095 12.8061 56.7483 -1353.04 ENERGY: 1536400 6388.3563 12347.9086 4954.1602 257.7001 -113540.2055 1029.0335 3.2329 0.0000 35087.4302 -53472.3836 307.4142 -88559.8138 -53294.8095 308.3949 -12501.6147 -104.2641 454213.3326 43.3422 41.5517 SMD 1536500 -16.8598 -6.9459 -9.84707 0 0 -48.611 PRESSURE: 1536500 -11967.4 -109.344 -193.776 -109.344 -12180.8 397.069 -178.149 378.33 -13508.4 GPRESSURE: 1536500 509.159 -84.9868 -248.27 -142.391 578.045 115.468 0.117555 157.657 -1267.93 PRESSAVG: 1536500 611.477 20.2383 -94.4982 20.2383 578.131 200.158 -80.1063 178.985 -1303.77 GPRESSAVG: 1536500 613.988 26.31 -95.6073 22.1098 566.691 196.363 -69.9621 182.673 -1304.37 ENERGY: 1536500 6361.6507 12133.4725 4949.8570 253.7034 -113300.5788 975.1828 2.4095 0.0000 35170.5987 -53453.7042 308.1429 -88624.3029 -53272.0976 307.8169 -12552.2235 -60.2433 453831.5122 -38.0525 -41.2285 SMD 1536600 -16.8734 -6.87121 -9.95039 0 0 -13.0662 PRESSURE: 1536600 -11800.9 -97.8859 -62.8232 -97.8859 -11568.7 370.646 -44.4503 345.884 -13443.6 GPRESSURE: 1536600 250.407 -27.5189 -169.136 -47.3836 611.436 179.343 53.929 320.772 -1555.38 PRESSAVG: 1536600 584.424 30.9345 -27.0026 30.9345 680.868 137.313 -7.07604 119.145 -1276.61 GPRESSAVG: 1536600 588.56 25.2347 -29.4234 28.0914 673.723 151.734 -17.8461 111.259 -1278.28 ENERGY: 1536600 6403.9836 12470.4166 4944.1643 241.0730 -113568.9312 1094.0340 3.1039 0.0000 35001.3051 -53410.8507 306.6597 -88412.1558 -53228.3114 308.2731 -12271.0554 -231.1797 453318.8471 -3.7719 -5.3327 SMD 1536700 -16.7142 -6.69117 -9.9534 0 0 -12.3684 PRESSURE: 1536700 -11583.9 15.5165 -284.465 15.5165 -11144.2 543.978 -266.282 524.373 -13254.5 GPRESSURE: 1536700 372.863 94.4744 -356.621 -103.6 803.583 376.382 22.7663 379.054 -1230.08 PRESSAVG: 1536700 543.088 92.6653 -0.830057 92.6653 696.873 175.107 19.5392 155.43 -1219.47 GPRESSAVG: 1536700 541.488 94.418 -7.87245 100.985 696.999 171.167 25.3763 150.285 -1217.77 ENERGY: 1536700 6308.1915 12358.9967 4975.4429 258.4051 -113687.7170 1148.2702 1.9760 0.0000 35192.5291 -53443.9054 308.3351 -88636.4346 -53262.8413 308.4427 -11994.2383 -17.8779 453122.5180 6.8300 6.9065 SMD 1536800 -16.8321 -6.37864 -10.2161 0 -0 78.556 PRESSURE: 1536800 -11413.9 136.916 -475.747 136.916 -11329.5 313.876 -461.348 302.97 -13290.3 GPRESSURE: 1536800 615.64 58.1659 -303.45 14.845 857.723 260.33 -286.424 381.047 -1154.41 PRESSAVG: 1536800 640.04 8.41672 -44.6851 8.41672 587.77 191.923 -31.6583 175.132 -1228.3 GPRESSAVG: 1536800 641.47 13.4636 -45.892 3.45709 593.113 184.905 -29.547 186.872 -1224.04 ENERGY: 1536800 6285.0154 12282.6885 4955.7492 233.8242 -113413.1836 1124.6825 1.3183 0.0000 35052.8821 -53477.0233 307.1116 -88529.9054 -53293.9698 308.0654 -12011.1965 106.3176 453776.7204 -0.1648 3.5143 SMD 1536900 -17.1998 -6.20822 -9.98755 0 0 -1.19858 PRESSURE: 1536900 -11576.4 -364.442 56.7171 -364.442 -11196.1 483.693 71.7101 474.216 -13459.9 GPRESSURE: 1536900 608.081 -249.008 115.428 -151.205 866.331 498.089 38.7234 452.19 -1112.77 PRESSAVG: 1536900 585.871 46.8071 -118.412 46.8071 650.497 184.629 -106.176 174.583 -1205.83 GPRESSAVG: 1536900 588.597 43.2203 -111.254 47.0139 647.422 189.687 -115.333 176.074 -1207.62 ENERGY: 1536900 6367.5802 12218.8494 5018.7331 258.1828 -113442.1544 1111.9265 1.2445 0.0000 34996.8561 -53468.7818 306.6207 -88465.6379 -53288.2300 307.6658 -12077.4538 120.5468 453753.4071 10.1784 9.4665 SMD 1537000 -16.9073 -6.21292 -9.76238 0 0 -79.7678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1537000 -11643.8 -54.725 -183.348 -54.725 -11947.6 161.466 -172.936 146.275 -14162 GPRESSURE: 1537000 433.297 -78.0841 -136.975 -128.604 363.639 276.867 -40.0101 184.929 -1641.1 PRESSAVG: 1537000 587.219 22.8654 -124.144 22.8654 559.075 262.48 -110.586 248.756 -1192.42 GPRESSAVG: 1537000 586.875 21.6203 -113.727 25.959 561.406 267.155 -113.356 242.439 -1191.65 TIMING: 1537000 CPU: 6366.44, 0.0228336/step Wall: 6366.44, 0.0228336/step, 36.2928 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1537000 6386.3882 12168.5883 5006.6801 273.3489 -113235.3777 926.8141 1.4802 0.0000 34989.6906 -53482.3872 306.5579 -88472.0778 -53295.9245 307.6207 -12584.5019 -281.3884 454594.7863 -15.3770 -14.4580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1537000 WRITING COORDINATES TO DCD FILE AT STEP 1537000 WRITING COORDINATES TO RESTART FILE AT STEP 1537000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1537000 FINISHED WRITING RESTART VELOCITIES SMD 1537100 -16.6295 -6.61019 -9.77191 0 0 -76.8046 PRESSURE: 1537100 -12211.3 256.667 -172.612 256.667 -11461 44.2688 -152.615 32.9272 -13266.6 GPRESSURE: 1537100 415.69 7.79327 -115.786 38.0043 778.897 -26.9655 -52.46 226.76 -916.206 PRESSAVG: 1537100 695.879 22.2838 -21.7959 22.2838 582.901 145.072 -7.37281 131.334 -1231.01 GPRESSAVG: 1537100 692.904 20.9667 -38.7313 19.7295 589.045 140.189 8.5961 143.828 -1231.43 ENERGY: 1537100 6374.1435 12154.1835 4998.4441 239.7521 -113597.7539 1256.8081 1.9780 0.0000 35041.4930 -53530.9514 307.0118 -88572.4445 -53343.4058 307.9506 -12312.9900 92.7937 453603.6271 15.9224 16.8400 SMD 1537200 -16.8531 -6.68637 -9.8542 0 0 -48.5668 PRESSURE: 1537200 -11992.8 466.003 6.75912 466.003 -11701.6 258.21 22.3263 250.775 -13171.6 GPRESSURE: 1537200 628.624 262.065 -29.2895 141.788 399.105 408.092 320.775 377.541 -1392.95 PRESSAVG: 1537200 628.453 101.791 70.4586 101.791 569.506 209.226 89.8195 199.22 -1256.69 GPRESSAVG: 1537200 634.918 109.203 77.7559 90.5885 563.77 204.286 71.9974 196.024 -1263.31 ENERGY: 1537200 6309.2593 12157.8345 4963.7664 253.1649 -113800.0594 1464.4731 1.4703 0.0000 35097.2652 -53552.8257 307.5004 -88650.0909 -53367.8429 307.7939 -12288.6570 -121.7398 455191.8191 -19.5781 -21.5393 SMD 1537300 -17.0289 -7.05115 -10.2158 0 -0 76.7207 PRESSURE: 1537300 -12053.4 -38.676 -212.257 -38.676 -11791.1 210.673 -207.567 198.817 -13242.1 GPRESSURE: 1537300 772.825 -218.289 -193.794 104.455 620.549 248.346 75.4929 316.358 -1271.76 PRESSAVG: 1537300 705.177 50.4795 26.316 50.4795 590.952 216.191 37.0037 204.607 -1276.81 GPRESSAVG: 1537300 705.859 44.2233 23.3131 55.1686 584.732 217.756 41.1798 192.234 -1270.78 ENERGY: 1537300 6360.0878 12181.4419 4973.8181 270.4765 -114068.0402 1590.4398 1.1623 0.0000 34990.1630 -53700.4509 306.5620 -88690.6139 -53509.7640 307.8749 -12362.1915 40.5363 454594.2690 6.4399 6.6042 SMD 1537400 -17.2211 -6.63466 -10.3442 0 -0 120.979 PRESSURE: 1537400 -11876.7 240.567 -121.455 240.567 -12016.5 133.587 -116.182 121.522 -13154 GPRESSURE: 1537400 670.024 149.397 -91.0608 192.143 493.334 -95.8069 238 116.272 -1186.76 PRESSAVG: 1537400 726.527 43.8034 -14.2667 43.8034 587.206 133.712 -9.91351 125.714 -1274.97 GPRESSAVG: 1537400 714.822 51.8845 -7.79639 48.8901 595.033 135.548 -2.65402 127.343 -1278.25 ENERGY: 1537400 6494.9384 12115.1733 4965.1673 233.7617 -113699.9999 1226.1213 1.8030 0.0000 35003.9638 -53659.0710 306.6830 -88663.0348 -53474.4576 306.6931 -12349.0585 -7.8021 455251.7890 12.9196 10.5351 SMD 1537500 -17.0493 -6.48529 -10.2669 0 -0 93.7528 PRESSURE: 1537500 -11826 376.44 -323.029 376.44 -11476.4 173.475 -312.246 157.459 -13081.4 GPRESSURE: 1537500 344.063 167.042 -273.206 29.0624 673.518 14.4109 -160.031 96.2127 -1060.18 PRESSAVG: 1537500 718.402 70.2012 -1.95379 70.2012 550.081 257.065 5.69087 244.006 -1225.1 GPRESSAVG: 1537500 719.251 71.8637 -4.23897 63.171 551.363 259.861 9.64981 246.999 -1224.7 ENERGY: 1537500 6330.4842 12167.8215 5013.2116 262.1625 -113636.8951 1201.0373 1.7603 0.0000 34971.9800 -53688.4378 306.4027 -88660.4177 -53505.0836 306.6058 -12127.9413 -14.1994 454974.4530 14.4621 15.3051 SMD 1537600 -16.6795 -6.5978 -9.86937 0 0 -44.6865 PRESSURE: 1537600 -11599.8 423.82 161.562 423.82 -11417.8 267.51 158.642 247.269 -13414 GPRESSURE: 1537600 656.047 139.825 224.757 -16.1614 733.766 74.13 221.925 -17.8004 -1088.8 PRESSAVG: 1537600 679.398 19.5555 -3.29387 19.5555 639.605 212.425 1.2452 193.128 -1296.68 GPRESSAVG: 1537600 681.868 7.8637 1.75414 26.7211 640.524 209.077 -3.60475 201.879 -1296.92 ENERGY: 1537600 6340.7621 12296.6613 4990.8268 241.2378 -114224.2630 1519.0281 1.0720 0.0000 35038.4096 -53796.2655 306.9848 -88834.6750 -53610.3457 307.0947 -12143.8460 100.3365 453821.5650 7.4415 8.4910 SMD 1537700 -16.0781 -6.47012 -9.92868 0 0 -24.4283 PRESSURE: 1537700 -11987.5 253.057 -407.851 253.057 -12159.1 276.902 -406.35 268.532 -14120.9 GPRESSURE: 1537700 603.353 66.0281 -182.146 33.3546 218.737 203.198 -401.323 290.084 -1488.16 PRESSAVG: 1537700 588.059 96.2459 -170.934 96.2459 750.377 167.545 -171.292 153.613 -1319.17 GPRESSAVG: 1537700 599.676 107.037 -168.941 97.7216 754.579 156.812 -172.498 151.521 -1316.51 ENERGY: 1537700 6312.7421 12223.3346 4969.0173 249.8191 -113614.6000 1204.8172 1.2610 0.0000 34857.6502 -53795.9586 305.4011 -88653.6087 -53606.0664 306.6552 -12755.8289 -222.0222 454394.3112 6.4220 12.5820 SMD 1537800 -16.1683 -6.66958 -10.1899 0 -0 65.9671 PRESSURE: 1537800 -11914.8 57.2282 -271.845 57.2282 -11557.1 234.005 -261.16 227.281 -13798.8 GPRESSURE: 1537800 689.825 -122.697 -49.2227 -184.682 938.706 67.9453 -209.558 212.156 -1265.69 PRESSAVG: 1537800 601.043 120.087 -107.188 120.087 678.543 165.663 -100.466 156.954 -1297.54 GPRESSAVG: 1537800 597.134 125.312 -109.825 107.825 671.743 179.15 -93.8764 145.411 -1300.09 ENERGY: 1537800 6269.3013 12312.2551 4986.6399 240.8516 -114001.6399 1410.9222 2.3850 0.0000 35045.6384 -53733.6463 307.0481 -88779.2847 -53555.4295 307.0179 -12423.5734 120.9488 453641.8822 -5.9851 -10.4043 SMD 1537900 -16.5251 -6.58925 -10.4126 0 -0 142.975 PRESSURE: 1537900 -11737.3 121.264 -163.905 121.264 -11645.2 -53.2445 -151.396 -68.7271 -13966.2 GPRESSURE: 1537900 613.804 144.095 -35.5337 -7.03867 559.771 -86.9534 -12.836 -158.561 -1669.33 PRESSAVG: 1537900 579.748 50.2521 -38.9426 50.2521 677.349 189.147 -25.7778 178.897 -1263.19 GPRESSAVG: 1537900 568.288 47.0377 -39.0407 60.8939 675.939 185.33 -17.3724 187.959 -1265.24 ENERGY: 1537900 6322.2061 12290.7431 4972.7456 269.4380 -113688.5883 1192.6031 3.1392 0.0000 34942.9850 -53694.7283 306.1487 -88637.7133 -53511.1990 306.9690 -12449.5811 -165.2503 454168.1486 -2.0318 -7.0046 SMD 1538000 -16.5406 -6.25619 -10.794 0 -0 275.13 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1538000 -12111.6 -169.229 -231.071 -169.229 -11861.6 300.875 -221.313 287.287 -13854 GPRESSURE: 1538000 633.083 -164.462 114.91 -49.9951 172.348 190.867 -120.974 202.736 -1802.05 PRESSAVG: 1538000 643.904 21.0157 -8.82671 21.0157 715.406 128.672 1.95988 115.173 -1282.04 GPRESSAVG: 1538000 657.568 10.5842 -16.3813 15.0746 711.122 127.691 -6.45601 109.743 -1280.88 TIMING: 1538000 CPU: 6389.29, 0.0228473/step Wall: 6389.29, 0.0228473/step, 36.3082 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1538000 6365.4118 12320.9216 4982.4024 248.8955 -113787.5032 1179.4459 2.6098 0.0000 35122.7307 -53565.0855 307.7235 -88687.8161 -53376.1084 307.9267 -12609.0689 -332.2069 454274.7108 25.7566 29.2697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1538000 WRITING COORDINATES TO DCD FILE AT STEP 1538000 WRITING COORDINATES TO RESTART FILE AT STEP 1538000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1538000 FINISHED WRITING RESTART VELOCITIES SMD 1538100 -16.4537 -6.29203 -10.6554 0 -0 226.625 PRESSURE: 1538100 -11941.1 -300.926 88.1785 -300.926 -11751.7 193.039 95.071 181.97 -13248.6 GPRESSURE: 1538100 677.848 -185.062 8.85821 -58.0875 402.494 160.691 -6.78976 -14.3009 -1148.77 PRESSAVG: 1538100 546.24 10.7643 85.6632 10.7643 665.158 180.045 91.936 167.315 -1264.79 GPRESSAVG: 1538100 540.872 13.5637 81.4738 13.8883 664.776 185.747 78.0324 166.414 -1264.15 ENERGY: 1538100 6248.6455 12396.8851 4953.4775 241.8640 -113713.2883 1304.3684 4.0174 0.0000 34984.8015 -53579.2287 306.5151 -88564.0302 -53398.0990 307.4011 -12313.7765 -22.8094 454438.5553 -17.7976 -19.4998 SMD 1538200 -16.2235 -6.69221 -9.97018 0 0 -11.7486 PRESSURE: 1538200 -12013.7 137.952 125.734 137.952 -11517.1 112.865 139.337 103.976 -13279.3 GPRESSURE: 1538200 394.886 5.52826 181.133 -19.0303 601.603 13.3149 122.298 46.7527 -1328.12 PRESSAVG: 1538200 647.317 23.3056 -15.0672 23.3056 685.562 97.3751 -6.24091 86.609 -1293.51 GPRESSAVG: 1538200 641.906 31.0542 -6.93701 23.3503 686.467 101.22 -0.966998 91.8552 -1293.35 ENERGY: 1538200 6256.0619 12297.9408 5004.1392 255.1270 -113443.7110 1033.3638 1.6352 0.0000 35054.2050 -53541.2380 307.1231 -88595.4430 -53354.6485 307.5581 -12270.0320 -110.5435 454221.1284 13.1221 11.6732 SMD 1538300 -16.5843 -7.09326 -9.44671 0 0 -193.946 PRESSURE: 1538300 -11982.8 -307.102 179.756 -307.102 -11600.2 347.21 192.31 343.457 -13695.4 GPRESSURE: 1538300 298.012 -368.138 159.944 -301.288 404.116 113.806 284.382 221.031 -1606.07 PRESSAVG: 1538300 675.219 12.6585 -19.8382 12.6585 695.408 107.685 -6.38173 97.9345 -1260.49 GPRESSAVG: 1538300 676.406 2.30078 -16.0478 12.4212 696.169 111.878 7.22296 96.7324 -1255.59 ENERGY: 1538300 6255.1063 12280.5599 4969.7665 262.3632 -113492.0059 1142.2949 2.8584 0.0000 35096.6605 -53482.3962 307.4951 -88579.0567 -53293.8669 308.3028 -12426.1408 -301.3134 453690.5999 36.7123 38.9941 SMD 1538400 -16.5341 -6.52462 -9.78634 0 0 -76.308 PRESSURE: 1538400 -11812.1 250.817 111.25 250.817 -11377.5 95.7031 120.744 99.2884 -12886.8 GPRESSURE: 1538400 444.584 239.792 130.04 329.424 844.288 229.476 22.8199 164.251 -702.023 PRESSAVG: 1538400 484.172 -13.8383 -65.0053 -13.8383 750.91 62.1824 -54.3001 61.7562 -1272.28 GPRESSAVG: 1538400 479.487 -17.5715 -62.4809 -20.0507 760.704 63.9644 -60.7138 61.8236 -1270.47 ENERGY: 1538400 6357.1743 12251.0321 4959.7616 247.2127 -113504.2583 1254.6902 3.3815 0.0000 34997.0168 -53433.9892 306.6221 -88431.0060 -53252.9995 307.7701 -12025.4690 195.6164 453447.0275 -12.3996 -10.0945 SMD 1538500 -16.0829 -6.55565 -10.6136 0 -0 210.725 PRESSURE: 1538500 -11634.7 243.204 -341.783 243.204 -11597.6 192.948 -333.296 199.613 -13958.2 GPRESSURE: 1538500 646.966 92.6534 -124.589 157.082 810.745 293.564 -27.8647 253.484 -1414.53 PRESSAVG: 1538500 626.814 51.8844 -77.6302 51.8844 692.812 210.064 -67.4612 217.889 -1335.92 GPRESSAVG: 1538500 636.349 61.4155 -87.7086 65.1474 690.282 194.926 -62.1573 219.166 -1340.97 ENERGY: 1538500 6297.9164 12248.7215 5030.1404 257.1638 -113626.5499 1265.3909 1.9262 0.0000 35076.1042 -53449.1867 307.3150 -88525.2908 -53267.3731 308.0417 -12396.8303 14.3938 453878.4032 -5.4306 -4.7787 SMD 1538600 -15.9103 -6.9099 -10.639 0 -0 219.221 PRESSURE: 1538600 -11540.9 108.008 -238.254 108.008 -12176.4 505.911 -224.837 499.087 -14177.4 GPRESSURE: 1538600 690.952 -11.015 68.9221 110.767 438.454 437.175 -55.1433 454.577 -1402.7 PRESSAVG: 1538600 779.914 21.9375 -99.3385 21.9375 661.876 201.257 -86.0129 205.46 -1426.9 GPRESSAVG: 1538600 773.257 26.5386 -94.834 18.9521 661.968 205.29 -96.1686 194.385 -1423.86 ENERGY: 1538600 6236.3124 12182.0377 4979.3723 257.0895 -113608.9560 1163.8746 1.2724 0.0000 35313.2173 -53475.7799 309.3924 -88788.9971 -53287.2373 307.4967 -12631.5820 -91.0972 454182.6805 4.9643 3.7878 SMD 1538700 -16.4146 -6.81068 -10.5689 0 -0 194.512 PRESSURE: 1538700 -11129.9 -24.0431 -159.058 -24.0431 -11369.5 -102.364 -142.604 -108.713 -12775.8 GPRESSURE: 1538700 991.903 178.353 -121.088 208.745 1112.08 -3.92169 -11.5706 117.13 -633.279 PRESSAVG: 1538700 694.901 59.6526 38.2604 59.6526 710.559 120.208 54.3244 112.736 -1400.58 GPRESSAVG: 1538700 706.589 55.4445 33.3045 54.7653 697.325 118.958 45.725 117.807 -1401.62 ENERGY: 1538700 6318.6720 12286.1454 5003.8182 264.3026 -113596.4164 1340.0241 1.4256 0.0000 34972.5015 -53409.5271 306.4073 -88382.0286 -53227.7299 308.3655 -11758.3993 490.2332 453626.0747 1.6257 0.7639 SMD 1538800 -16.4954 -6.92774 -10.302 0 -0 101.429 PRESSURE: 1538800 -11471.4 -145.838 -124.667 -145.838 -11542.4 121.232 -103.324 121.5 -13308 GPRESSURE: 1538800 873.994 -104.686 -73.8178 -60.186 858.817 -32.807 -109.489 61.6279 -1012.57 PRESSAVG: 1538800 686.135 22.1446 -45.2797 22.1446 566.944 184.502 -27.3147 179.021 -1320.01 GPRESSAVG: 1538800 680.839 22.1501 -48.1944 21.3206 579.689 184.131 -17.4808 178.631 -1324.28 ENERGY: 1538800 6342.3650 12301.3386 5000.4081 254.7181 -113794.9171 1414.9731 1.8581 0.0000 35082.4514 -53396.8046 307.3706 -88479.2560 -53213.0288 307.8073 -12107.2231 240.0812 452365.3832 -22.3107 -21.2502 SMD 1538900 -16.5073 -6.81502 -10.2096 0 -0 69.0087 PRESSURE: 1538900 -11134.4 -132.637 -568.348 -132.637 -11114.8 69.0936 -546.812 68.0994 -13719.5 GPRESSURE: 1538900 1061.88 -81.5704 -420.713 -299.175 991.504 54.2066 -470.355 68.5461 -1155.81 PRESSAVG: 1538900 761.975 73.8138 -179.06 73.8138 713.426 115.005 -156.959 116.127 -1425.65 GPRESSAVG: 1538900 759.733 71.2047 -179.281 76.0631 716.249 116.478 -148.667 121.977 -1419.44 ENERGY: 1538900 6247.3424 12318.4798 4992.0078 243.4017 -113665.3853 1263.0558 2.2555 0.0000 35259.4543 -53339.3880 308.9214 -88598.8423 -53150.2921 308.9384 -11989.5746 299.1894 453351.1313 16.5829 18.8471 SMD 1539000 -16.8391 -7.08847 -10.3408 0 -0 114.233 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1539000 -11273.1 54.4915 -447.871 54.4915 -11518.2 736.721 -428.574 740.516 -13629.6 GPRESSURE: 1539000 1070.77 11.8515 -259.236 91.4177 832.093 516.913 -204.717 411.603 -1317.74 PRESSAVG: 1539000 763.924 55.5491 -146.707 55.5491 669.365 203.144 -126.295 206.839 -1461.84 GPRESSAVG: 1539000 757.797 65.4825 -145.38 56.4868 664.53 196.208 -129.623 204.826 -1453.04 TIMING: 1539000 CPU: 6412.25, 0.0229643/step Wall: 6412.25, 0.0229643/step, 36.4877 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1539000 6426.1022 12181.9724 5019.8667 247.5428 -113872.4679 1232.8394 2.6129 0.0000 35366.4766 -53395.0549 309.8591 -88761.5315 -53212.1529 309.0323 -12140.2851 195.0386 452645.4363 -9.5169 -10.2381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1539000 WRITING COORDINATES TO DCD FILE AT STEP 1539000 WRITING COORDINATES TO RESTART FILE AT STEP 1539000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1539000 FINISHED WRITING RESTART VELOCITIES SMD 1539100 -16.4656 -6.55017 -10.387 0 -0 129.912 PRESSURE: 1539100 -11458.3 186.287 -493.192 186.287 -11755.3 147.473 -476.665 143.206 -13748.9 GPRESSURE: 1539100 515.718 59.4952 -326.37 30.5142 786.551 -85.7311 -190.049 -123.062 -1525.18 PRESSAVG: 1539100 675.796 4.18935 -99.7902 4.18935 687.72 226.741 -82.2502 226.055 -1352.72 GPRESSAVG: 1539100 676.571 4.79905 -99.0318 5.88366 692.945 219.02 -91.6416 217.707 -1367.38 ENERGY: 1539100 6378.8952 12397.9173 4992.7661 229.2905 -113498.9997 1087.1508 2.1803 0.0000 35089.1206 -53321.6789 307.4291 -88410.7995 -53141.7281 308.8589 -12320.8489 -74.3036 453866.1282 3.5988 0.7121 SMD 1539200 -16.5395 -6.34422 -10.2642 0 -0 86.9289 PRESSURE: 1539200 -11586.4 167.969 -327.75 167.969 -12099.6 367.643 -311.118 357.699 -13705.6 GPRESSURE: 1539200 716.407 109.245 -77.867 176.355 369.581 144.241 -79.3225 308.678 -1549.36 PRESSAVG: 1539200 701.203 35.964 -155.356 35.964 611.505 222.997 -142.879 213.458 -1356.22 GPRESSAVG: 1539200 706.221 29.9997 -159.97 35.6115 602.646 228.023 -132.742 230.173 -1348.95 ENERGY: 1539200 6368.1815 12270.5115 4946.3564 240.9974 -113161.6306 1066.8547 2.9192 0.0000 35033.6458 -53232.1641 306.9430 -88265.8099 -53049.9337 308.3556 -12463.8723 -154.4557 454748.9250 -14.5037 -13.3603 LDB: ============= START OF LOAD BALANCING ============== 6424.45 LDB: ============== END OF LOAD BALANCING =============== 6424.45 SMD 1539300 -16.789 -6.55836 -9.62558 0 0 -135.283 PRESSURE: 1539300 -11661.8 -189.096 -268.25 -189.096 -11713.3 331.108 -243.504 316.703 -13757.4 GPRESSURE: 1539300 830.615 -53.2952 -62.5269 49.6084 605.807 368.265 -70.9132 166.561 -1537.15 PRESSAVG: 1539300 677.402 24.8643 -25.1753 24.8643 729.142 203.554 -5.26142 191.878 -1322.42 GPRESSAVG: 1539300 674.638 27.1783 -17.902 17.396 730.552 207.03 -14.5386 186.986 -1323.14 ENERGY: 1539300 6393.9590 12246.8929 5005.6824 254.5465 -113304.1800 1064.3640 4.3245 0.0000 35139.0916 -53195.3190 307.8669 -88334.4106 -53014.3024 308.4485 -12377.5015 -33.5769 454032.9864 28.0429 27.3495 LDB: ============= START OF LOAD BALANCING ============== 6426.76 LDB: TIME 6426.76 LOAD: AVG 1.5053 MAX 1.5395 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2259 LDB: TIME 6426.76 LOAD: AVG 1.5053 MAX 1.5395 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2259 LDB: ============== END OF LOAD BALANCING =============== 6426.77 SMD 1539400 -16.8997 -6.77278 -9.75362 0 0 -91.1506 PRESSURE: 1539400 -11622.6 150.244 -76.7118 150.244 -12158.2 23.4859 -54.5754 18.3141 -13579.1 GPRESSURE: 1539400 708.462 250.064 29.9962 163.632 213.662 -93.6979 24.106 38.6757 -1493.65 PRESSAVG: 1539400 663.582 9.85986 -112.611 9.85986 684.037 118.098 -88.3442 108.362 -1316.8 GPRESSAVG: 1539400 662.421 10.4143 -118.003 18.3055 681.978 121.723 -86.4284 106.289 -1324.14 ENERGY: 1539400 6385.0009 12359.5248 4996.4014 263.9174 -113286.8370 1100.6603 3.1540 0.0000 35029.4154 -53148.7628 306.9060 -88178.1782 -52958.5697 308.8942 -12453.3322 -190.5074 454006.1463 10.2742 6.7531 SMD 1539500 -17.0167 -6.8466 -10.2976 0 -0 97.4896 PRESSURE: 1539500 -10877 130.07 -7.09792 130.07 -11825.8 -82.0873 9.59376 -87.1929 -13468 GPRESSURE: 1539500 1112.96 310.12 108.423 47.4461 611.875 195.341 -103.575 288.603 -1294.56 PRESSAVG: 1539500 643.472 36.4167 -119.448 36.4167 645.62 131.12 -99.0544 126.678 -1366.51 GPRESSAVG: 1539500 637.098 31.5127 -114.991 28.3368 649.637 137.736 -94.6004 127.512 -1357.14 ENERGY: 1539500 6344.6220 12261.3501 5011.7282 262.4308 -113634.8437 1321.5348 2.2073 0.0000 35279.4405 -53151.5301 309.0965 -88430.9706 -52968.4292 308.9909 -12056.9384 143.4263 454641.4325 -25.8061 -23.4694 SMD 1539600 -17.0301 -6.66255 -10.1684 0 -0 52.2329 PRESSURE: 1539600 -11097.6 -26.927 -293.631 -26.927 -11173.8 191.645 -280.478 180.235 -13215.4 GPRESSURE: 1539600 727.051 35.0083 -23.9633 -20.8522 807.617 363.089 -78.4506 208.62 -1214.28 PRESSAVG: 1539600 671.684 10.4142 -78.8399 10.4142 659.589 91.7921 -65.3479 82.2689 -1243.33 GPRESSAVG: 1539600 685.852 10.6702 -75.4167 6.83455 655.731 87.0883 -60.5068 88.2133 -1243.88 ENERGY: 1539600 6261.0201 12292.8552 4984.2779 237.5111 -113529.2803 1228.7535 1.8489 0.0000 35316.4440 -53206.5696 309.4207 -88523.0136 -53019.9048 309.0320 -11828.9319 106.7945 454771.1018 29.3130 32.5691 SMD 1539700 -16.9331 -6.68595 -10.1182 0 -0 34.4666 PRESSURE: 1539700 -11491.7 -339.374 -74.9501 -339.374 -11353.9 213.844 -65.5367 203.804 -13509.6 GPRESSURE: 1539700 757.561 -30.0064 13.0991 -220.337 913.243 212.059 -12.5246 76.263 -1431.36 PRESSAVG: 1539700 611.398 -30.9664 -65.1426 -30.9664 683.27 127.849 -54.5045 115.836 -1322.77 GPRESSAVG: 1539700 608.897 -25.7086 -64.6972 -24.2579 688.904 128.46 -57.904 109.759 -1332.99 ENERGY: 1539700 6334.0202 12275.1132 4970.0802 243.1769 -113478.2865 1276.1399 1.0922 0.0000 35048.0689 -53330.5950 307.0694 -88378.6639 -53145.1790 309.0005 -12118.3933 79.8160 454221.8534 -9.3681 -11.7296 SMD 1539800 -16.6935 -7.03512 -10.2552 0 -0 81.7149 PRESSURE: 1539800 -11554.6 196.314 -95.3893 196.314 -10992.1 216.457 -89.4709 202.886 -13377.7 GPRESSURE: 1539800 857.693 133.727 -41.9748 147.158 982.985 160.592 49.6251 100.774 -1124.52 PRESSAVG: 1539800 581.055 51.3257 -45.2592 51.3257 814.124 78.2385 -37.299 66.6292 -1349.03 GPRESSAVG: 1539800 584.86 52.9477 -47.0951 50.1501 811.536 57.7072 -41.9537 70.5859 -1344.97 ENERGY: 1539800 6348.6552 12066.0143 5011.0799 250.9533 -113073.9461 1093.7499 2.2729 0.0000 34990.5452 -53310.6754 306.5654 -88301.2206 -53130.0531 307.7933 -11974.7995 238.7187 455232.7549 15.3839 17.1418 SMD 1539900 -16.5684 -6.53136 -10.0389 0 -0 6.22378 PRESSURE: 1539900 -11472.8 -14.6841 -159.407 -14.6841 -11506.4 -27.43 -158.109 -47.4221 -13504.6 GPRESSURE: 1539900 980.232 -145.376 10.6942 -100.221 658.364 11.1284 62.7142 -16.7113 -1374.13 PRESSAVG: 1539900 663.323 39.0909 -69.9607 39.0909 667.219 150.585 -65.7004 135.003 -1298.95 GPRESSAVG: 1539900 650.804 38.0217 -71.8701 44.4349 664.864 168.637 -70.3836 128.998 -1293.23 ENERGY: 1539900 6397.9149 12335.8126 4936.1903 237.4903 -113651.2419 1256.0353 2.4960 0.0000 35195.8465 -53289.4560 308.3641 -88485.3025 -53110.1065 308.2449 -12161.2283 88.1544 454064.2156 10.5296 7.4798 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1540000 -16.4298 -6.22807 -9.90562 0 0 -40.4284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1540000 -12077.9 -80.9546 -188.208 -80.9546 -11997.5 298.506 -181.883 276.778 -13796.4 GPRESSURE: 1540000 545.222 -287.572 -113.704 -141.098 372.323 182.209 111.232 276.025 -1395.52 PRESSAVG: 1540000 680.192 22.1511 -63.5545 22.1511 587.778 122.339 -58.8561 101.967 -1278.93 GPRESSAVG: 1540000 685.752 20.6072 -60.3081 17.3329 597.824 120.733 -58.7689 106.738 -1286.23 TIMING: 1540000 CPU: 6435.22, 0.0229609/step Wall: 6435.22, 0.0229609/step, 36.476 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540000 6365.8194 12357.6301 5001.9195 230.1047 -113294.3818 944.0360 2.4235 0.0000 35126.8753 -53265.5733 307.7598 -88392.4486 -53078.4600 308.8632 -12623.9211 -159.3257 454605.9209 -3.6545 -0.8859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1540000 WRITING COORDINATES TO DCD FILE AT STEP 1540000 WRITING COORDINATES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART VELOCITIES SMD 1540100 -16.4595 -6.55282 -10.0742 0 -0 17.7741 PRESSURE: 1540100 -11392 126.912 222.201 126.912 -11546.9 -79.4958 231.71 -97.9016 -13620.5 GPRESSURE: 1540100 1020.28 86.9119 352.741 -38.6364 855.876 158.129 23.6965 242.884 -1188.04 PRESSAVG: 1540100 624.434 69.9487 13.8502 69.9487 677.727 203.044 22.7501 182.786 -1265.35 GPRESSAVG: 1540100 626.672 72.0591 12.5617 68.636 668.19 216.678 25.7779 179.242 -1268.51 ENERGY: 1540100 6349.8166 12320.7728 4920.6627 253.9660 -113328.0048 1083.4644 1.4180 0.0000 35227.6350 -53170.2692 308.6426 -88397.9043 -52984.3574 308.5509 -12186.4876 229.3717 453946.5088 12.2713 8.7832 SMD 1540200 -16.3404 -6.59031 -10.3816 0 -0 124.234 PRESSURE: 1540200 -11731.3 -30.9364 79.0012 -30.9364 -11253.5 6.70594 85.2521 -12.282 -13505.9 GPRESSURE: 1540200 401.897 -132.598 -49.6401 46.1124 834.5 62.7829 -153.342 -7.33368 -1286.19 PRESSAVG: 1540200 620.456 23.2503 3.35446 23.2503 598.969 152.459 11.995 135.278 -1268.32 GPRESSAVG: 1540200 615.508 17.0912 -2.74317 33.7685 603.59 143.028 6.19872 139.188 -1266.42 ENERGY: 1540200 6324.5917 12389.9900 4908.4757 261.0246 -113093.6466 895.6478 2.7314 0.0000 35089.4847 -53221.7007 307.4322 -88311.1854 -53036.3148 308.4732 -12163.5623 -16.5995 454083.1120 -16.2994 -15.7747 SMD 1540300 -16.4954 -6.4012 -10.5047 0 -0 166.657 PRESSURE: 1540300 -11224.6 -88.7491 75.8713 -88.7491 -11705.8 -405.771 74.0354 -416.996 -13208.2 GPRESSURE: 1540300 1166.75 -38.9357 220.226 206.8 575.246 -169.958 131.619 -261.867 -867.522 PRESSAVG: 1540300 773.319 -65.9431 -31.6929 -65.9431 555.138 -13.6454 -30.7205 -29.5867 -1250.23 GPRESSAVG: 1540300 778.595 -62.8183 -18.8564 -66.0221 549.108 -17.3659 -27.2808 -37.039 -1242.98 ENERGY: 1540300 6401.5820 12236.2647 4961.7472 257.9229 -113422.9620 1178.1257 1.7641 0.0000 35198.5439 -53187.0116 308.3878 -88385.5555 -52996.3144 309.0866 -12046.2134 291.4924 453365.9282 26.0770 28.2400 SMD 1540400 -16.7509 -6.35098 -10.4151 0 -0 135.158 PRESSURE: 1540400 -11600.9 -64.1378 -35.6045 -64.1378 -11652.8 -323.823 -46.2926 -334.675 -13269.7 GPRESSURE: 1540400 545.414 -70.7922 -198.985 -130.029 465.517 -278.444 -10.5339 -120.462 -1031.74 PRESSAVG: 1540400 721.317 -20.2009 99.2513 -20.2009 520.873 17.7882 94.5439 6.34488 -1256.11 GPRESSAVG: 1540400 722.49 -21.2634 87.5994 -22.7116 524.741 12.6953 102.084 11.7609 -1267.07 ENERGY: 1540400 6348.2634 12275.4053 4996.3749 257.3633 -113528.4945 1249.2697 2.4376 0.0000 35081.7263 -53317.6538 307.3643 -88399.3802 -53121.9097 308.1257 -12174.4628 -6.9365 453485.6964 -4.6386 -6.6143 SMD 1540500 -16.7605 -6.4907 -10.5256 0 -0 173.214 PRESSURE: 1540500 -11054.7 -68.0812 33.8052 -68.0812 -11401.6 158.691 22.5651 147.839 -13293.3 GPRESSURE: 1540500 777.925 -55.3798 -12.8414 -278.589 592.616 355.309 -15.4588 326.268 -1314.21 PRESSAVG: 1540500 660.103 -60.4298 35.7244 -60.4298 640.554 64.2525 23.4781 55.8226 -1233.35 GPRESSAVG: 1540500 649.251 -57.0741 37.3527 -66.874 642.056 68.2366 10.5066 56.6139 -1230.44 ENERGY: 1540500 6332.0880 12157.4224 4957.2325 258.4021 -113264.0599 1162.7481 2.0526 0.0000 35123.7542 -53270.3600 307.7325 -88394.1142 -53080.2476 308.4450 -11916.5564 18.7785 454855.0471 22.4355 20.2902 SMD 1540600 -16.5116 -6.43391 -10.6404 0 -0 212.729 PRESSURE: 1540600 -11706 66.3635 -107.786 66.3635 -12051.5 460.747 -105.425 453.818 -13184.1 GPRESSURE: 1540600 748.368 39.7884 85.2854 -44.7761 499.349 123.421 -119.192 247.976 -821.732 PRESSAVG: 1540600 702.999 -110.881 44.21 -110.881 559.25 224.727 38.2297 218.075 -1331.05 GPRESSAVG: 1540600 710.184 -110.062 41.6471 -107.826 561.621 224.673 56.6449 211.31 -1325.59 ENERGY: 1540600 6409.2196 12113.8457 4951.5702 272.4958 -113691.9324 1337.5282 2.3449 0.0000 35289.9159 -53315.0122 309.1883 -88604.9280 -53127.2192 308.8064 -12313.8578 141.9951 453882.2345 -22.9346 -17.9295 SMD 1540700 -16.532 -6.34345 -10.4122 0 -0 133.125 PRESSURE: 1540700 -12146.3 0.0381462 140.576 0.0381463 -11878 -118.488 146.706 -131.144 -13537.1 GPRESSURE: 1540700 150.274 -92.0192 180.901 -8.45075 232.191 206.742 -1.87836 -47.3909 -1232.03 PRESSAVG: 1540700 611.996 33.9126 74.9729 33.9126 632.942 39.5861 79.3868 29.4584 -1290.77 GPRESSAVG: 1540700 620.231 25.6754 71.3164 32.6038 628.569 44.1936 68.8237 30.0046 -1294.36 ENERGY: 1540700 6402.0038 12355.7787 4932.7875 265.2563 -113383.3148 941.7297 2.0742 0.0000 35035.5620 -53448.1225 306.9598 -88483.6845 -53259.7838 308.5787 -12520.4622 -283.1901 454066.0671 -15.2772 -15.1852 SMD 1540800 -16.4878 -6.60896 -10.2726 0 -0 84.2798 PRESSURE: 1540800 -11308.1 -220.324 -88.1459 -220.324 -11833.9 -113.758 -85.1526 -134.245 -13224.6 GPRESSURE: 1540800 790.835 -20.5262 -169.703 -177.946 662.098 91.7479 -194.716 -139.241 -1171.48 PRESSAVG: 1540800 823.187 -86.5215 69.6904 -86.5215 684.138 161.18 74.0813 146.441 -1361.17 GPRESSAVG: 1540800 818.005 -82.3156 79.8169 -87.1366 681.469 153.794 68.6625 140.123 -1365.84 ENERGY: 1540800 6414.9483 12178.4975 4988.0680 243.8397 -113665.3002 1309.0049 1.5009 0.0000 35156.3539 -53373.0869 308.0181 -88529.4409 -53189.6300 308.9011 -12122.1722 93.8184 453431.4502 48.7189 44.5433 SMD 1540900 -16.2387 -6.74829 -10.2236 0 -0 66.8993 PRESSURE: 1540900 -11925.8 -356.069 -137.938 -356.069 -12243.8 46.3419 -122.805 24.6578 -14126.8 GPRESSURE: 1540900 437.527 -359.637 -102.43 -207.533 120.628 147.306 43.6585 131.964 -1799.48 PRESSAVG: 1540900 760.871 -96.0752 4.24443 -96.0752 578.017 4.98813 13.738 -17.3788 -1410.5 GPRESSAVG: 1540900 765.121 -90.1328 7.00933 -92.8483 584.429 14.188 24.8352 -6.53168 -1406.34 ENERGY: 1540900 6369.4989 12250.3742 4944.8557 252.9144 -113360.0196 978.3408 2.7436 0.0000 35244.5324 -53316.7597 308.7907 -88561.2920 -53128.9044 308.8719 -12765.4870 -413.7756 454399.5752 -23.8710 -18.9308 SMD 1541000 -16.2896 -6.50264 -10.2886 0 -0 89.1579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1541000 -10870.7 -18.6533 311.045 -18.6533 -11277.4 -18.4233 325.558 -29.0803 -12908.1 GPRESSURE: 1541000 1257.5 170.579 82.6709 -21.532 950.237 75.2343 31.4358 -23.682 -880.279 PRESSAVG: 1541000 710.247 -104.61 121.942 -104.61 545.501 36.5937 136.608 21.6065 -1281.21 GPRESSAVG: 1541000 708.137 -113.361 106.764 -105.305 541.577 32.643 137.426 16.3389 -1276.27 TIMING: 1541000 CPU: 6458.19, 0.0229761/step Wall: 6458.19, 0.0229761/step, 36.4936 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1541000 6369.1813 12270.8992 4924.9279 246.2153 -113859.9660 1430.5064 4.6004 0.0000 35318.2228 -53295.4128 309.4363 -88613.6356 -53115.9361 309.1392 -11685.3828 442.4848 453069.2621 -8.4878 -8.8520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1541000 WRITING COORDINATES TO DCD FILE AT STEP 1541000 WRITING COORDINATES TO RESTART FILE AT STEP 1541000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1541000 FINISHED WRITING RESTART VELOCITIES SMD 1541100 -16.6962 -6.22071 -10.2379 0 -0 71.1724 PRESSURE: 1541100 -11227.7 39.8101 185.203 39.8101 -11956.2 -243.374 197.09 -254.768 -13432.4 GPRESSURE: 1541100 898.851 57.4611 31.917 113.634 606.41 99.8227 72.154 -74.0051 -1177.05 PRESSAVG: 1541100 792.399 10.2858 31.639 10.2858 615.565 -50.2909 48.1005 -61.4402 -1437.02 GPRESSAVG: 1541100 789.339 14.9162 33.231 18.9371 621.279 -47.8193 43.6734 -64.7022 -1449.5 ENERGY: 1541100 6396.6257 12348.0224 5043.5835 250.7234 -113765.9765 1285.7032 2.9416 0.0000 35194.9355 -53243.4412 308.3561 -88438.3767 -53067.0104 309.9192 -12205.4004 109.4024 453566.2673 -9.6865 -12.9621 SMD 1541200 -16.4755 -6.31877 -10.3734 0 -0 117.903 PRESSURE: 1541200 -12126.1 331.12 485.254 331.12 -11303.7 -321.839 498.072 -327.38 -13574.8 GPRESSURE: 1541200 469.612 195.967 441.386 234.329 937.274 -19.6895 394.542 -270.395 -1324.73 PRESSAVG: 1541200 627.469 39.3651 96.2862 39.3651 692.01 -87.4501 105.723 -93.6741 -1298.92 GPRESSAVG: 1541200 636.668 41.3606 102.084 42.8463 695.969 -78.6316 97.377 -94.17 -1301.69 ENERGY: 1541200 6342.4692 12176.6684 4978.0253 241.0906 -113617.5922 1292.4706 2.4687 0.0000 35369.7320 -53214.6674 309.8876 -88584.3994 -53031.2023 309.2912 -12334.8766 27.3846 453891.0746 6.8542 10.3161 SMD 1541300 -16.5809 -6.42855 -10.0091 0 0 -9.00781 PRESSURE: 1541300 -11648.8 166.832 172.21 166.832 -11185.1 372.222 189.371 359.619 -13656.3 GPRESSURE: 1541300 590.863 212.731 85.6573 61.2283 1017.35 360.529 132.782 180.984 -1300.44 PRESSAVG: 1541300 492.899 68.4409 90.5073 68.4409 790.91 28.7596 102.94 18.9999 -1369.83 GPRESSAVG: 1541300 489.603 72.4616 94.7404 52.7307 781.281 22.2707 99.635 24.5936 -1354.47 ENERGY: 1541300 6424.8244 12311.4275 5045.0351 247.1191 -113438.2133 1094.7369 2.9853 0.0000 35146.3967 -53165.6882 307.9309 -88312.0849 -52984.4470 309.8229 -12163.4187 102.5903 454505.5764 -28.6753 -27.8622 SMD 1541400 -16.5485 -6.64778 -9.71547 0 0 -111.351 PRESSURE: 1541400 -12331.5 -114.09 -85.1931 -114.09 -11971.7 -27.5674 -68.6056 -36.2837 -13495.2 GPRESSURE: 1541400 284.369 -14.9676 -106.093 45.6352 564.225 65.1846 -66.8303 55.8879 -1321.71 PRESSAVG: 1541400 629.535 -10.1447 19.6175 -10.1447 768.987 1.16252 36.0431 -12.0007 -1340.52 GPRESSAVG: 1541400 635.687 -19.8416 14.6467 -16.0991 766.476 -2.23597 37.9675 -18.5431 -1344.35 ENERGY: 1541400 6387.2233 12270.2443 4927.6076 258.2682 -113710.6252 1296.8112 3.4789 0.0000 35416.3569 -53150.6348 310.2961 -88566.9917 -52962.8517 309.7533 -12599.4583 -157.7052 453767.3667 19.3329 19.2723 SMD 1541500 -16.4504 -6.59661 -9.68159 0 0 -123.467 PRESSURE: 1541500 -11659.7 -401.93 222.667 -401.93 -12121.4 121.076 237.954 100.56 -13536.2 GPRESSURE: 1541500 788.052 -179.606 151.22 -163.898 285.329 147.992 -19.1732 -30.8284 -1341.29 PRESSAVG: 1541500 643.564 -125.387 24.2516 -125.387 676.66 60.8222 40.8461 46.3227 -1380.03 GPRESSAVG: 1541500 631.005 -113.447 22.6847 -121.444 673.503 69.3439 50.3766 51.4465 -1379.8 ENERGY: 1541500 6383.0459 12211.5632 4983.0245 243.8636 -113428.9811 1091.1173 2.8070 0.0000 35343.1354 -53170.4241 309.6546 -88513.5595 -52982.1461 308.8871 -12439.0919 -89.3019 455081.4207 -19.9348 -25.0987 SMD 1541600 -16.0831 -6.79499 -10.1363 0 -0 34.1528 PRESSURE: 1541600 -11569.4 -211.812 -111.762 -211.812 -11457.6 -50.049 -98.3683 -74.6428 -13533.2 GPRESSURE: 1541600 1096.8 -285.927 -205.048 7.5324 821.356 -54.8672 -16.8932 -151.334 -1290.61 PRESSAVG: 1541600 736.935 25.9033 17.621 25.9033 600.957 97.3959 31.0702 75.4595 -1330.89 GPRESSAVG: 1541600 744.894 22.7366 16.4458 25.3455 602.417 84.1994 21.4933 80.8118 -1329.93 ENERGY: 1541600 6457.5776 12284.7444 4999.7279 241.3035 -113824.7376 1515.7392 3.4609 0.0000 35260.9885 -53061.1956 308.9349 -88322.1841 -52882.0502 309.8114 -12186.7016 209.1827 454417.0102 2.3331 5.7944 SMD 1541700 -15.7786 -6.4802 -10.4483 0 -0 142.195 PRESSURE: 1541700 -12274.8 46.5519 -3.75895 46.5519 -11986.3 -250.564 6.8949 -271.167 -13801 GPRESSURE: 1541700 54.6568 153.164 53.5438 189.907 371.864 -122.334 -155.663 133.478 -1541.88 PRESSAVG: 1541700 542.523 -37.4349 64.7184 -37.4349 739.531 -4.07698 78.8683 -27.9556 -1355.2 GPRESSAVG: 1541700 538.55 -56.2349 68.4472 -26.6511 743.856 0.535589 76.502 -36.9188 -1355.13 ENERGY: 1541700 6541.7598 12203.2399 5029.5612 246.4996 -113553.6090 1297.7360 2.5594 0.0000 35114.5659 -53117.6871 307.6520 -88232.2530 -52934.7545 309.4908 -12687.3724 -371.7874 455091.2362 -24.3811 -24.2414 SMD 1541800 -16.131 -6.54063 -10.062 0 -0 7.64253 PRESSURE: 1541800 -11891.4 222.334 159.253 222.334 -12101.7 -153.998 175.502 -175.346 -13599.4 GPRESSURE: 1541800 543.345 339.767 72.0294 301.631 351.168 -184.153 13.7687 86.2216 -1365.63 PRESSAVG: 1541800 652.971 -4.81532 87.6398 -4.81532 638.349 -22.51 102.427 -41.1106 -1262.75 GPRESSAVG: 1541800 652.755 12.1459 83.8848 -10.4398 638.785 -24.6771 112.377 -26.6339 -1268.41 ENERGY: 1541800 6460.1609 12292.1588 4975.3607 269.3993 -113419.5187 1163.5967 2.8589 0.0000 35141.0403 -53114.9431 307.8839 -88255.9834 -52937.7048 309.6201 -12530.8529 -157.0380 455395.5945 9.5235 7.7102 SMD 1541900 -16.5657 -6.77371 -9.85728 0 0 -63.8224 PRESSURE: 1541900 -11870 -9.09358 298.203 -9.09358 -11566.7 -1.16279 311.726 -25.4077 -13856.1 GPRESSURE: 1541900 536.226 -95.7094 321.846 -51.8975 697.637 -24.7137 173.132 -18.4755 -1352.74 PRESSAVG: 1541900 587.288 81.6076 154.32 81.6076 591.638 -16.2565 170.17 -36.5341 -1183.92 GPRESSAVG: 1541900 582.886 82.5482 151.99 78.9541 586.146 -15.3596 162.247 -40.4514 -1177.56 ENERGY: 1541900 6359.5437 12372.6414 4941.8774 257.8938 -113616.0575 1463.6262 2.3499 0.0000 35107.8979 -53110.2273 307.5936 -88218.1252 -52930.2115 309.1639 -12430.8974 -39.6263 455193.7193 -1.6653 -2.8439 SMD 1542000 -16.3171 -6.57511 -9.98479 0 0 -19.8742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1542000 -11570.1 -25.2555 4.8065 -25.2555 -11083.6 234.455 10.4797 215.435 -13321.8 GPRESSURE: 1542000 831.027 47.8095 130.637 21.175 1263.41 370.388 189.741 393.625 -1156.09 PRESSAVG: 1542000 592.673 115.743 135.423 115.743 726.939 6.37071 147.889 -15.9389 -1325.03 GPRESSAVG: 1542000 589.254 106.287 140.849 119.33 730.564 6.94133 147.842 -28.1701 -1327 TIMING: 1542000 CPU: 6481.08, 0.0228888/step Wall: 6481.08, 0.0228888/step, 36.3486 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1542000 6389.9973 12192.2910 4937.4943 237.2945 -113640.5321 1463.4534 2.2828 0.0000 35188.9501 -53228.7689 308.3037 -88417.7189 -53039.3073 308.7716 -11991.8411 312.7836 454533.9675 -1.8070 -2.3934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1542000 WRITING COORDINATES TO DCD FILE AT STEP 1542000 WRITING COORDINATES TO RESTART FILE AT STEP 1542000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1542000 FINISHED WRITING RESTART VELOCITIES SMD 1542100 -16.2556 -6.52819 -10.3425 0 -0 104.056 PRESSURE: 1542100 -11426.1 521.403 96.7171 521.403 -11445.1 -280.767 113.697 -295.912 -13089.8 GPRESSURE: 1542100 732.171 361.273 84.2225 311.283 752.231 -285.065 194.178 -176.138 -1037.03 PRESSAVG: 1542100 634.458 -19.0641 58.8432 -19.0641 593.794 -52.8344 68.9726 -68.7488 -1258.6 GPRESSAVG: 1542100 634.956 -18.0802 57.3376 -27.5975 606.134 -46.8228 83.5931 -53.179 -1262.78 ENERGY: 1542100 6277.4352 12278.4270 4948.2327 256.2087 -113578.5074 1272.5479 4.0203 0.0000 35404.4587 -53137.1769 310.1918 -88541.6356 -52951.4719 309.5470 -11987.0033 149.1254 454080.9039 -10.1176 -7.2300 SMD 1542200 -16.1785 -6.31277 -10.5199 0 -0 165.317 PRESSURE: 1542200 -11226.7 -72.3448 103.58 -72.3448 -11729 298.553 116.35 293.841 -13291.1 GPRESSURE: 1542200 857.998 60.6029 144.1 -43.5333 645.373 370.525 208.309 222.392 -1268.54 PRESSAVG: 1542200 635.122 69.3434 116.719 69.3434 692.598 17.3216 135.196 5.65551 -1334.46 GPRESSAVG: 1542200 631.165 73.6121 118.116 74.5234 696.859 18.9077 125.019 0.680663 -1325.07 ENERGY: 1542200 6362.3316 12362.8073 4975.4018 260.1252 -113656.7362 1383.0267 2.7883 0.0000 35095.3749 -53214.8805 307.4838 -88310.2553 -53027.0530 309.2009 -12082.2602 78.2783 453433.0497 -2.2466 0.9855 SMD 1542300 -16.3607 -6.02547 -10.2207 0 -0 61.0399 PRESSURE: 1542300 -11520.7 -135.883 -160.551 -135.883 -11666.4 -286.456 -148.391 -291.063 -13571.6 GPRESSURE: 1542300 660.876 -72.4503 4.33007 51.4616 842.939 -146.649 -96.5002 -86.6157 -1438.1 PRESSAVG: 1542300 553.451 70.4392 37.7695 70.4392 688.876 39.0623 49.5656 39.0452 -1293.51 GPRESSAVG: 1542300 558.804 72.4673 42.8679 69.7359 676.431 30.4544 51.8942 50.7378 -1296.42 ENERGY: 1542300 6315.7900 12139.6077 4955.4236 254.2116 -113374.0166 1147.2369 2.3884 0.0000 35283.0139 -53276.3445 309.1278 -88559.3585 -53094.1968 308.2099 -12252.9129 21.9049 454270.5129 -17.0608 -20.3943 SMD 1542400 -16.4229 -5.96456 -9.94886 0 0 -33.7453 PRESSURE: 1542400 -11810.4 88.4112 -34.3105 88.4112 -11839.7 -191.181 -20.28 -194.955 -13999.4 GPRESSURE: 1542400 363.182 12.5837 72.4742 97.0115 539.83 84.7993 86.3493 -5.77863 -1697.6 PRESSAVG: 1542400 612.429 62.6838 29.8912 62.6838 776.005 7.87293 44.5806 4.33862 -1382.72 GPRESSAVG: 1542400 621.68 68.8157 25.1805 67.4412 772.39 3.51658 43.0531 0.704267 -1391.23 ENERGY: 1542400 6350.1472 12158.6835 4987.4896 263.1532 -113365.4153 1162.4586 2.6615 0.0000 35117.7769 -53323.0449 307.6801 -88440.8218 -53140.0471 309.2886 -12549.8541 -264.8622 454920.0570 1.9045 0.9473 SMD 1542500 -16.5106 -6.22367 -10.1094 0 -0 21.667 PRESSURE: 1542500 -11333.4 631.613 -106.499 631.613 -11532.5 -488.668 -91.3967 -497.158 -13613.6 GPRESSURE: 1542500 1094.74 384.758 179.162 352.772 896.35 -140.722 14.5911 -68.8418 -1237.34 PRESSAVG: 1542500 619.545 81.5533 151.322 81.5533 682.809 -107.241 165.749 -113.698 -1372.18 GPRESSAVG: 1542500 614.175 68.7114 146.943 70.7369 684.386 -94.6154 163.305 -129.292 -1363.39 ENERGY: 1542500 6367.6999 12164.9560 5027.8613 258.5424 -113426.5721 1169.4300 2.3015 0.0000 35149.2544 -53286.5265 307.9559 -88435.7809 -53100.5944 308.1478 -12159.8478 251.2513 453567.4851 -23.2755 -21.6109 SMD 1542600 -16.4916 -6.12919 -10.3706 0 -0 112.074 PRESSURE: 1542600 -11471 255.047 147.905 255.047 -11472 -266.774 161.843 -279.083 -13413.2 GPRESSURE: 1542600 1044.86 76.1508 241.037 32.2433 763.636 -192.606 133.549 -61.4417 -1241.94 PRESSAVG: 1542600 588.923 25.501 74.1957 25.501 683.648 -95.1097 91.6093 -107.364 -1271.24 GPRESSAVG: 1542600 589.269 18.0947 86.6983 36.4876 685.723 -102.492 102.11 -98.6609 -1276.85 ENERGY: 1542600 6358.9314 12331.8565 5007.4855 246.3432 -113762.2985 1351.2136 2.7619 0.0000 35183.5393 -53280.1670 308.2563 -88463.7063 -53096.2621 308.0805 -12118.7398 188.8547 454099.1959 0.4444 -0.6208 SMD 1542700 -16.9002 -6.23503 -10.3024 0 -0 88.0306 PRESSURE: 1542700 -12009.1 418.703 227.874 418.703 -11543.1 138.825 237.493 130.384 -13626.6 GPRESSURE: 1542700 429.785 280.74 160.342 215.276 579.255 162.483 87.6588 181.462 -1162.27 PRESSAVG: 1542700 604.275 39.1734 202.733 39.1734 723.711 -22.861 216.006 -33.55 -1301.94 GPRESSAVG: 1542700 603.622 55.0513 201.589 34.9322 718.522 -25.0142 214.284 -40.9206 -1297.73 ENERGY: 1542700 6333.7038 12211.5450 4980.8502 237.9781 -113580.2547 1335.6921 3.5389 0.0000 35174.0623 -53302.8843 308.1733 -88476.9466 -53121.2653 308.0444 -12392.9399 -51.0779 454640.9329 8.6821 8.1373 SMD 1542800 -16.9021 -6.01075 -9.60666 0 0 -154.015 PRESSURE: 1542800 -11862.2 166.588 44.9214 166.588 -11370.8 82.5146 55.4046 76.729 -12753.2 GPRESSURE: 1542800 536.824 81.0965 115.481 168.136 723.98 69.374 275.095 228.295 -951.136 PRESSAVG: 1542800 486.411 82.0056 201.876 82.0056 709.766 27.5882 210.412 19.36 -1178.16 GPRESSAVG: 1542800 485.631 73.5518 196.534 84.0833 707.029 33.8203 203.841 22.0842 -1175.85 ENERGY: 1542800 6352.9451 12260.4927 5056.3665 244.9824 -113450.8512 1345.7225 1.6400 0.0000 34805.5170 -53383.1850 304.9443 -88188.7021 -53204.7726 308.5724 -11995.3995 103.2228 454675.1053 6.0067 5.6033 SMD 1542900 -16.4252 -6.82982 -9.65673 0 0 -136.966 PRESSURE: 1542900 -11930.2 174.497 69.3641 174.497 -11740.8 205.405 78.4 195.711 -13437.5 GPRESSURE: 1542900 470.252 198.194 149.438 224.912 531.004 275.364 77.5254 312.442 -1384.53 PRESSAVG: 1542900 476.298 57.7613 83.6093 57.7613 621.828 18.4059 94.9329 8.67654 -1157.25 GPRESSAVG: 1542900 481.461 63.7513 74.403 52.3226 625.805 12.1184 106.508 7.97163 -1165.03 ENERGY: 1542900 6334.4764 12229.5121 4973.3004 231.7464 -113468.3389 1287.3981 1.1908 0.0000 35056.0242 -53354.6905 307.1391 -88410.7147 -53176.4554 307.4000 -12369.5036 -127.7596 455053.6211 -19.7090 -19.2553 SMD 1543000 -16.2527 -6.87242 -9.98471 0 0 -23.3758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1543000 -11591.8 185.877 7.02821 185.877 -11723.7 106.411 26.245 78.7012 -13640.8 GPRESSURE: 1543000 601.674 246.198 53.1452 82.932 575.225 234.501 76.5828 94.2971 -1206.81 PRESSAVG: 1543000 572.388 81.3507 165.655 81.3507 509.242 75.8368 178.275 57.8122 -1132.39 GPRESSAVG: 1543000 574.319 80.1835 174.584 91.6372 512.968 76.5029 164.095 55.9522 -1134.68 TIMING: 1543000 CPU: 6504.03, 0.0229473/step Wall: 6504.03, 0.0229473/step, 36.4353 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1543000 6453.2856 12149.4992 4916.5548 249.7431 -113451.5229 1284.4477 3.7951 0.0000 35022.9102 -53371.2873 306.8490 -88394.1974 -53193.6207 308.4381 -12318.7615 -9.9715 454746.8389 -16.9194 -15.7994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1543000 WRITING COORDINATES TO DCD FILE AT STEP 1543000 WRITING COORDINATES TO RESTART FILE AT STEP 1543000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1543000 FINISHED WRITING RESTART VELOCITIES SMD 1543100 -16.6445 -6.76006 -10.3873 0 -0 116.124 PRESSURE: 1543100 -11326.2 288.532 246.635 288.532 -11903.2 203.924 264.345 177.007 -13903.7 GPRESSURE: 1543100 307.853 136.627 312.325 41.2024 389.223 323.497 210.973 337.214 -1744.42 PRESSAVG: 1543100 634.744 175.391 119.26 175.391 628.301 -11.3764 136.914 -40.8792 -1182.32 GPRESSAVG: 1543100 630.017 161.999 118.829 168.066 623.011 -5.77031 144.522 -29.9911 -1182.14 ENERGY: 1543100 6368.3200 12078.2523 4885.0818 251.3195 -113209.3906 1061.5961 3.7755 0.0000 35124.5385 -53436.5069 307.7394 -88561.0454 -53246.4692 307.8597 -12377.7068 -349.1157 455761.5507 26.9095 23.6282 SMD 1543200 -16.36 -6.23235 -10.1082 0 -0 18.8205 PRESSURE: 1543200 -10913.2 512.192 207.253 512.192 -11653.9 -346.414 226.39 -369.279 -12907.8 GPRESSURE: 1543200 1199.56 213.563 228.753 204.492 815.059 -103.124 306.481 -296.198 -694.129 PRESSAVG: 1543200 668.389 107.075 185.928 107.075 503.457 -28.7146 204.825 -54.9796 -1222.22 GPRESSAVG: 1543200 663.98 105.01 181.981 103.418 513.481 -35.0789 211.21 -53.0022 -1217.58 ENERGY: 1543200 6365.0960 12170.7128 5032.7018 240.6712 -113617.6507 1303.4838 3.5157 0.0000 34985.1117 -53516.3577 306.5178 -88501.4694 -53336.1654 307.4297 -11824.9283 440.1628 455688.0794 -16.7917 -13.3738 LDB: ============= START OF LOAD BALANCING ============== 6516.22 LDB: ============== END OF LOAD BALANCING =============== 6516.22 SMD 1543300 -16.4993 -6.63467 -9.91001 0 0 -50.3701 PRESSURE: 1543300 -11560.1 179.27 470.743 179.27 -12124.7 253.404 486.018 237.689 -13260.1 GPRESSURE: 1543300 758.839 253.91 395.481 131.432 193.035 216.329 304.363 237.531 -1128.79 PRESSAVG: 1543300 801.505 23.2047 284.516 23.2047 632.012 8.78377 301.18 -11.5283 -1296.97 GPRESSAVG: 1543300 816.308 37.5488 283.088 28.5498 621.07 7.95794 290.878 -21.273 -1298.94 ENERGY: 1543300 6383.9370 12116.5941 5033.4255 241.1214 -113400.3079 1176.8050 3.1574 0.0000 34943.0386 -53502.2290 306.1492 -88445.2676 -53320.1918 307.6481 -12314.9557 -58.9719 455451.8979 45.5170 46.1476 LDB: ============= START OF LOAD BALANCING ============== 6518.53 LDB: TIME 6518.53 LOAD: AVG 1.51272 MAX 1.55134 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23072 LDB: TIME 6518.53 LOAD: AVG 1.51272 MAX 1.55134 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23072 LDB: ============== END OF LOAD BALANCING =============== 6518.54 SMD 1543400 -16.2072 -6.80133 -9.72421 0 0 -115.264 PRESSURE: 1543400 -11696.3 53.3537 288.638 53.3537 -11844.1 -470.669 303.068 -488.319 -13675.2 GPRESSURE: 1543400 368.784 -21.6939 278.838 27.3226 152.259 -121.867 167.679 -211.539 -1483.38 PRESSAVG: 1543400 740.069 70.4162 201.125 70.4162 629.841 -88.7612 215.128 -104.544 -1276.18 GPRESSAVG: 1543400 730.81 88.0688 209.33 67.4535 632.218 -81.0118 210.625 -115.877 -1271.06 ENERGY: 1543400 6335.8198 12160.9996 4999.2433 242.0225 -113359.8639 1023.5022 4.0999 0.0000 35118.1619 -53476.0146 307.6835 -88594.1765 -53293.1224 307.2690 -12405.2172 -320.7794 454953.2253 31.2435 30.6547 SMD 1543500 -16.3221 -6.61716 -10.0378 0 0 -6.67276 PRESSURE: 1543500 -11116.4 353.289 -74.4464 353.289 -11237.4 -216.495 -65.1281 -233.547 -13313.5 GPRESSURE: 1543500 888.425 314.106 168.013 291.165 999.885 -81.3788 -67.5858 -112.849 -1101.56 PRESSAVG: 1543500 682.843 142.299 98.4116 142.299 520.783 -73.2737 106.976 -89.5602 -1106.55 GPRESSAVG: 1543500 691.829 122.836 88.4841 146.13 523.538 -78.1585 112.922 -81.4183 -1111.35 ENERGY: 1543500 6270.5886 12271.7527 5039.5769 241.6317 -113496.7946 1297.2111 5.1802 0.0000 34878.8369 -53492.0165 305.5867 -88370.8534 -53303.3154 308.0256 -11889.0685 262.2514 455402.8656 32.3586 34.6732 SMD 1543600 -16.5517 -6.23583 -10.294 0 -0 81.9802 PRESSURE: 1543600 -11983.6 -47.1757 300.38 -47.1757 -12322.4 8.55753 306.534 -6.02453 -13274.7 GPRESSURE: 1543600 459.885 -103.115 158.226 -66.2254 153.123 -11.716 253.191 -42.6318 -1070.73 PRESSAVG: 1543600 580.011 -12.6381 113.564 -12.6381 452.909 36.5892 122.996 20.6389 -1003.41 GPRESSAVG: 1543600 578.394 -15.7625 117.637 -13.17 459.139 41.4243 125.602 20.6906 -1001.35 ENERGY: 1543600 6361.2084 12215.4548 4971.4916 219.7139 -113398.3082 1171.1878 3.0276 0.0000 34913.8955 -53542.3287 305.8938 -88456.2242 -53363.3503 307.6563 -12526.9006 -152.5729 455998.0078 9.8356 12.0607 SMD 1543700 -16.84 -6.32804 -10.1202 0 -0 21.253 PRESSURE: 1543700 -11512.3 -250.916 547.341 -250.916 -11740 56.934 548.867 45.133 -13079.7 GPRESSURE: 1543700 820.583 -235.8 517.315 -177.367 622.445 8.60864 251.866 45.1891 -1065.69 PRESSAVG: 1543700 776.784 -35.1097 46.2119 -35.1097 379.581 53.1555 52.2201 41.2548 -1196.04 GPRESSAVG: 1543700 768.628 -28.8805 40.8163 -31.825 373.971 48.3535 46.0343 39.3681 -1198.91 ENERGY: 1543700 6359.0767 12271.8166 4980.7117 255.5464 -113432.3978 1020.2318 3.0734 0.0000 35032.6874 -53509.2539 306.9346 -88541.9413 -53328.0439 307.8658 -12110.6615 125.7800 454357.8265 -13.2257 -18.7711 SMD 1543800 -16.504 -6.46323 -10.2027 0 -0 49.5599 PRESSURE: 1543800 -11705.9 -519.323 5.68648 -519.323 -12440.5 7.31522 10.6207 -2.63525 -13696.3 GPRESSURE: 1543800 631.411 -377.804 53.34 -442.172 -30.2689 54.4664 -139.32 -23.0643 -1682.73 PRESSAVG: 1543800 698.277 -157.945 41.9852 -157.945 520.573 15.6147 44.1068 5.77097 -1145.76 GPRESSAVG: 1543800 689.07 -152.243 47.0652 -155.434 521.165 15.6756 48.4197 17.0091 -1142.68 ENERGY: 1543800 6429.2221 12081.4674 4982.7464 229.9541 -113358.9462 984.1322 4.0029 0.0000 35195.6294 -53451.7917 308.3622 -88647.4211 -53268.3466 308.6549 -12614.2340 -360.5298 454418.5744 24.3636 22.5169 SMD 1543900 -15.9097 -6.47878 -10.7011 0 -0 222.361 PRESSURE: 1543900 -11549.5 -205.684 132.7 -205.684 -11142.9 123.021 129.836 115.561 -13093.9 GPRESSURE: 1543900 1138.36 -183.569 187.937 -188.527 970.757 125.926 -96.2551 39.9021 -880.708 PRESSAVG: 1543900 638.944 -105.372 -22.0373 -105.372 579.75 99.8796 -20.3268 89.7099 -1260.16 GPRESSAVG: 1543900 642.336 -117.049 -24.7212 -102.706 577.33 94.5243 -24.1461 90.341 -1252.68 ENERGY: 1543900 6289.9485 12324.8611 4951.1371 246.0246 -113224.8230 1052.3772 2.8378 0.0000 34907.4460 -53450.1908 305.8373 -88357.6368 -53267.7380 307.7075 -11928.7877 409.4704 454134.7746 -13.8212 -11.0058 SMD 1544000 -16.4044 -6.65683 -10.6302 0 -0 197.374 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1544000 -11493.7 -261.695 -145.362 -261.695 -11799.1 -298.689 -147.885 -310.724 -13505 GPRESSURE: 1544000 750.44 -26.174 -91.494 -135.309 342.36 -185.014 15.1415 -248.939 -1229.48 PRESSAVG: 1544000 596.783 -57.3272 107.926 -57.3272 537.102 33.3667 104.886 23.3343 -1178.43 GPRESSAVG: 1544000 601.251 -43.961 113.842 -65.3216 533.032 42.7024 106.164 14.8528 -1182.46 TIMING: 1544000 CPU: 6526.94, 0.0229106/step Wall: 6526.94, 0.0229106/step, 36.3705 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1544000 6286.7857 12151.6002 5017.6324 237.6409 -113462.8601 1103.1940 2.7695 0.0000 35245.4285 -53417.8089 308.7985 -88663.2374 -53229.6178 308.0607 -12265.9586 -45.5614 455203.4232 -14.8486 -16.0585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1544000 WRITING COORDINATES TO DCD FILE AT STEP 1544000 WRITING COORDINATES TO RESTART FILE AT STEP 1544000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1544000 FINISHED WRITING RESTART VELOCITIES SMD 1544100 -16.2859 -6.58079 -10.3472 0 -0 98.742 PRESSURE: 1544100 -11798.5 -345.676 -87.999 -345.676 -12016.6 91.8474 -82.3083 70.9292 -14169.6 GPRESSURE: 1544100 128.781 -134.592 -109.013 -155.26 -23.3465 92.7626 -80.0505 63.4338 -2162.17 PRESSAVG: 1544100 679.451 -10.8545 -9.14354 -10.8545 471.963 -23.859 -7.3954 -40.579 -1089.56 GPRESSAVG: 1544100 673.452 -19.9013 -9.1281 -12.4764 476.398 -29.9562 -6.24217 -28.4385 -1099.98 ENERGY: 1544100 6336.6905 12255.6075 4957.9696 259.1478 -113048.7653 704.0593 2.8864 0.0000 35140.8956 -53391.5086 307.8827 -88532.4042 -53203.5977 308.1334 -12661.5837 -685.5771 456853.2452 20.6174 16.6225 SMD 1544200 -15.877 -6.73319 -10.2779 0 -0 74.3213 PRESSURE: 1544200 -11592.5 -226.658 421.758 -226.658 -11676.6 -53.9414 429.5 -82.5587 -13369.7 GPRESSURE: 1544200 546.449 -73.2878 35.4768 -42.73 614.367 45.4557 41.0341 124.616 -1232.4 PRESSAVG: 1544200 731.94 -36.6275 95.7161 -36.6275 449.598 38.2725 104.314 13.4035 -1208.05 GPRESSAVG: 1544200 730.636 -24.6806 88.159 -31.345 455.841 36.623 97.9833 9.58762 -1195.32 ENERGY: 1544200 6345.5233 12123.8863 5027.2219 241.7213 -113620.8964 1363.4487 2.8864 0.0000 35174.2011 -53342.0074 308.1745 -88516.2085 -53159.4443 307.9382 -12212.9536 -23.8615 455180.9694 -8.8365 -2.9488 SMD 1544300 -15.9096 -6.4718 -10.2342 0 -0 58.7681 PRESSURE: 1544300 -11932.5 -74.014 229.1 -74.014 -11868 -209.785 238.765 -232.51 -13250.6 GPRESSURE: 1544300 380.629 -185.852 161.399 -166.976 374.356 42.0357 68.966 149.885 -1232.81 PRESSAVG: 1544300 600.651 21.3945 54.29 21.3945 528.997 124.883 60.6628 103.808 -1175.25 GPRESSAVG: 1544300 611.558 10.8856 61.7936 24.4835 528.026 125.241 55.4995 101.936 -1186.1 ENERGY: 1544300 6350.6199 12168.2530 4971.0646 262.3309 -113417.8607 1085.5624 3.3170 0.0000 35241.4706 -53335.2422 308.7638 -88576.7128 -53154.0295 308.4422 -12350.3812 -159.2748 454734.7354 -15.2013 -15.5065 SMD 1544400 -16.298 -6.40703 -10.1067 0 -0 14.151 PRESSURE: 1544400 -11977.6 240.212 18.0447 240.212 -12059.9 -381.898 27.9373 -399.412 -13650.3 GPRESSURE: 1544400 530.678 -74.2585 -38.9796 105.298 460.443 -270.176 -1.04806 -142.436 -1490.26 PRESSAVG: 1544400 599.479 -47.4915 118.009 -47.4915 504.492 -2.73818 128.386 -23.9409 -1188.45 GPRESSAVG: 1544400 600.832 -54.6568 108.096 -49.4325 506.641 -7.78442 143.184 -28.2226 -1187.39 ENERGY: 1544400 6319.0459 12249.0784 5028.7146 238.2356 -113490.2080 1172.6240 2.6538 0.0000 35098.2354 -53381.6203 307.5089 -88479.8557 -53192.7509 308.2096 -12562.6044 -166.3808 454184.5963 -28.1613 -26.6378 SMD 1544500 -16.3797 -6.20703 -10.3515 0 -0 98.8463 PRESSURE: 1544500 -11626.1 -303.886 162.206 -303.886 -11803.5 104.191 176.467 82.5839 -13218.9 GPRESSURE: 1544500 573.113 -202.519 126.029 -165.585 943.795 202.514 98.5421 179.889 -991.471 PRESSAVG: 1544500 661.858 17.3844 12.0001 17.3844 652.36 59.9367 25.3238 39.3533 -1245.94 GPRESSAVG: 1544500 659.831 29.3736 16.2452 1.14757 650.731 70.1928 21.6327 41.3107 -1240.97 ENERGY: 1544500 6404.1973 12106.8283 4989.9855 262.1775 -113690.6567 1219.6839 4.7409 0.0000 35238.3666 -53464.6767 308.7367 -88703.0433 -53280.7669 308.1023 -12216.1874 175.1458 454219.9966 22.7599 23.1978 SMD 1544600 -16.085 -6.17558 -10.3035 0 -0 81.8034 PRESSURE: 1544600 -11575.3 -3.87909 239.37 -3.87909 -12117.3 141.833 255.814 124.796 -13620.7 GPRESSURE: 1544600 817.701 20.4508 151.403 18.9334 376.224 178.927 238.721 226.314 -1416.94 PRESSAVG: 1544600 618.992 -14.1017 71.8604 -14.1017 722.487 23.9687 89.2106 3.41468 -1322.17 GPRESSAVG: 1544600 609.983 -15.6561 61.1758 4.72223 716.485 18.5177 85.7825 -1.81963 -1330.52 ENERGY: 1544600 6281.0247 12157.3602 4976.1292 239.0404 -113701.5915 1355.3699 3.0643 0.0000 35188.3212 -53501.2815 308.2982 -88689.6027 -53318.8688 307.6690 -12437.7659 -74.3371 454482.2064 6.4349 -1.3507 SMD 1544700 -16.042 -6.74836 -10.0234 0 0 -15.8319 PRESSURE: 1544700 -11851 -119.333 -75.5962 -119.333 -11779.6 -32.0629 -60.6666 -42.2935 -13291.1 GPRESSURE: 1544700 361.733 -10.0777 -28.9866 -253.409 678.933 18.6673 4.54989 107.67 -1155.99 PRESSAVG: 1544700 716.541 -70.3779 37.4147 -70.3779 685.122 120.877 53.5509 105.999 -1368.25 GPRESSAVG: 1544700 722.122 -66.6465 47.5252 -74.7624 681.439 123.112 52.1459 117.957 -1365.91 ENERGY: 1544700 6380.5602 12160.6810 5026.0361 240.5156 -113907.6878 1467.2575 2.6251 0.0000 35172.2301 -53457.7821 308.1572 -88630.0123 -53275.8352 308.7411 -12307.2228 -38.4419 453597.2939 11.1381 12.5502 SMD 1544800 -15.8468 -7.19825 -9.4975 0 0 -198.883 PRESSURE: 1544800 -11404.1 -70.0783 -207.937 -70.0783 -11437 71.5154 -193.021 62.0499 -13083.7 GPRESSURE: 1544800 665.719 14.5916 -28.0854 -213.88 568.452 166.164 -91.9417 98.0833 -1294.02 PRESSAVG: 1544800 679.618 -40.1368 -64.6019 -40.1368 622.046 141.934 -51.0395 132.113 -1262.14 GPRESSAVG: 1544800 683.093 -33.6008 -56.9545 -43.2645 619.38 147.473 -49.5282 117.77 -1257.49 ENERGY: 1544800 6299.6252 12083.1322 5030.6078 251.1989 -113834.8287 1403.1142 1.5986 0.0000 35306.4702 -53459.0816 309.3333 -88765.5518 -53273.7078 308.6953 -11974.9439 -19.9486 454488.0483 13.1758 14.9945 SMD 1544900 -16.1449 -7.175 -9.49266 0 0 -200.913 PRESSURE: 1544900 -10932.1 -292.991 -257.17 -292.991 -11621.8 104.937 -240.571 101.545 -12646.5 GPRESSURE: 1544900 1099.83 -176.298 -251.211 -170.708 607.79 54.7097 -61.363 -174.411 -900.781 PRESSAVG: 1544900 542.271 65.0057 -57.1421 65.0057 618.323 69.3872 -41.1447 63.7259 -1098.01 GPRESSAVG: 1544900 544.051 49.8412 -66.702 74.5969 621.232 65.2763 -37.7096 70.6419 -1103.54 ENERGY: 1544900 6427.2910 12218.4727 4944.7482 278.7225 -113704.3008 1366.6250 2.4147 0.0000 35109.7072 -53356.3194 307.6094 -88466.0266 -53169.1131 309.5067 -11733.4726 268.9476 454062.8973 20.8601 20.5814 SMD 1545000 -16.434 -6.76695 -10.1524 0 -0 27.9216 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1545000 -11977.3 305.014 -269.204 305.014 -12152.2 433.814 -262.141 430.584 -13623.5 GPRESSURE: 1545000 610.469 317.689 -194.017 512.24 379.085 139.567 -174.083 34.5786 -1269.05 PRESSAVG: 1545000 669.85 42.8868 -166.144 42.8868 630.792 98.9011 -155.199 95.8477 -1339.9 GPRESSAVG: 1545000 677.392 48.1451 -164.319 46.2358 636.915 99.8812 -150.32 85.355 -1332.69 TIMING: 1545000 CPU: 6549.84, 0.0229001/step Wall: 6549.84, 0.0229001/step, 36.3476 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1545000 6415.9396 12109.5581 4957.1153 261.5407 -113948.5075 1402.1270 3.0228 0.0000 35343.8921 -53455.3119 309.6612 -88799.2040 -53274.3339 309.8868 -12584.3103 -93.1641 453235.1090 -13.0860 -6.1262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1545000 WRITING COORDINATES TO DCD FILE AT STEP 1545000 WRITING COORDINATES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART VELOCITIES SMD 1545100 -16.6373 -6.43109 -10.7055 0 -0 219.726 PRESSURE: 1545100 -12559.1 -332.747 137.547 -332.747 -11819.9 184.018 141.217 176.725 -13913.3 GPRESSURE: 1545100 -126.416 -174.283 -14.1148 52.0733 481.288 69.6663 -6.18123 -184.197 -1746.7 PRESSAVG: 1545100 593.098 38.1894 12.8764 38.1894 535.95 7.37006 17.323 1.13123 -1154.94 GPRESSAVG: 1545100 588.456 33.4133 16.7077 26.8837 535.068 1.94439 13.9724 9.25572 -1152.67 ENERGY: 1545100 6407.6592 12209.5952 4967.5782 262.0949 -113173.1781 945.9480 1.9225 0.0000 34869.4951 -53508.8849 305.5048 -88378.3801 -53330.5233 308.0783 -12764.0939 -463.9436 454721.6728 -8.6299 -9.7164 SMD 1545200 -16.5295 -6.38714 -10.3846 0 -0 107.889 PRESSURE: 1545200 -11595.9 -66.6847 -9.26158 -66.6847 -12009.8 -394.814 -1.27278 -410.196 -13247 GPRESSURE: 1545200 998.554 176.307 89.2375 222.2 575.846 -262.174 11.1653 -279.429 -881.784 PRESSAVG: 1545200 650.422 -40.5605 -4.4189 -40.5605 631.386 80.006 0.65571 72.6322 -1237.87 GPRESSAVG: 1545200 651.332 -37.0281 -4.91421 -37.6807 625.378 87.7042 -1.68101 77.6782 -1240.16 ENERGY: 1545200 6325.3591 12203.7616 4958.9558 267.7483 -113892.2183 1358.2424 3.0674 0.0000 35237.7560 -53537.3276 308.7313 -88775.0836 -53343.4936 308.0341 -12284.2295 230.8720 454395.0665 14.6453 12.1820 SMD 1545300 -16.4546 -6.88127 -9.61279 0 0 -160.571 PRESSURE: 1545300 -12203.2 -180.075 -78.8366 -180.075 -11781.8 107.6 -69.6927 94.8394 -13440.2 GPRESSURE: 1545300 346.423 -6.58219 185.459 153.7 779.274 8.36774 265.709 126.582 -1116.73 PRESSAVG: 1545300 646.45 16.7414 22.0115 16.7414 443.106 4.55525 33.6527 -6.92228 -1130.09 GPRESSAVG: 1545300 647.689 6.68643 16.6435 17.0116 446.83 4.82495 35.7342 -10.5986 -1134.18 ENERGY: 1545300 6336.9785 12019.3058 4975.0857 264.2343 -113566.0255 1262.4775 2.6452 0.0000 35169.9898 -53535.3086 308.1376 -88705.2985 -53347.5523 308.2092 -12475.0699 2.9879 454618.4825 -13.5130 -13.2191 SMD 1545400 -16.2324 -6.75682 -9.80877 0 0 -92.8336 PRESSURE: 1545400 -11275 -234.59 202.658 -234.59 -11909.1 -289.868 209.501 -308.839 -12937.3 GPRESSURE: 1545400 881.187 -254.368 200.901 -41.1804 557.842 -259.058 1.31976 -146.105 -826.44 PRESSAVG: 1545400 638.313 -24.5521 -1.69864 -24.5521 492.409 -58.7302 7.70293 -75.4985 -1197.76 GPRESSAVG: 1545400 630.787 -23.8936 -4.59042 -28.9341 490.58 -55.8204 11.5304 -80.6141 -1193.45 ENERGY: 1545400 6448.8326 12106.3262 5004.9136 252.1578 -113705.8879 1307.5777 3.9464 0.0000 35068.8837 -53513.2498 307.2517 -88582.1335 -53330.3998 307.8527 -12040.4462 204.1964 454474.7212 -22.3477 -24.0270 SMD 1545500 -16.4542 -6.37273 -10.1219 0 -0 15.5943 PRESSURE: 1545500 -11659.2 -3.60354 359.905 -3.60354 -12147.2 -137.945 368.512 -157.475 -13240.5 GPRESSURE: 1545500 497.489 63.0929 221.507 266.349 427.975 -2.1771 186.796 -159.632 -1386.42 PRESSAVG: 1545500 714.646 -69.4133 74.142 -69.4133 554.133 -15.1937 81.9021 -36.2106 -1196.7 GPRESSAVG: 1545500 706.563 -63.4796 81.887 -74.5077 550.983 -18.0989 85.8615 -28.4702 -1200.33 ENERGY: 1545500 6447.5874 12174.1321 5017.1364 244.9455 -113543.1747 1295.9656 2.7995 0.0000 34909.9416 -53450.6666 305.8592 -88360.6082 -53268.1567 308.0009 -12348.9718 -153.6516 455125.3615 24.0257 19.0705 SMD 1545600 -16.4279 -6.57288 -10.4155 0 -0 117.239 PRESSURE: 1545600 -11623 -167.574 2.44719 -167.574 -11196 59.9048 7.63502 45.4007 -13258.6 GPRESSURE: 1545600 713.572 -14.8277 -9.76144 -139.573 1007.51 53.1446 77.4852 34.6706 -1198.83 PRESSAVG: 1545600 596.358 -54.2946 47.2471 -54.2946 591.666 -57.6048 55.1211 -77.0825 -1249.35 GPRESSAVG: 1545600 595.881 -60.5054 48.0934 -44.3351 596.411 -51.8713 49.5478 -81.0635 -1241.75 ENERGY: 1545600 6246.9938 12240.8426 5081.4358 261.0846 -113500.2819 1108.6173 1.9504 0.0000 34976.9394 -53582.4181 306.4462 -88559.3575 -53389.9202 307.2232 -12025.8751 174.0821 454069.4772 -20.4437 -16.4866 SMD 1545700 -16.3655 -6.78625 -10.2686 0 -0 65.8522 PRESSURE: 1545700 -11279.4 165.741 160.114 165.741 -11552.4 20.8467 169.856 15.7345 -13582.8 GPRESSURE: 1545700 798.327 -50.0597 170.252 100.212 636.963 153.493 180.561 5.67867 -1540.32 PRESSAVG: 1545700 709.077 -10.4705 5.41944 -10.4705 609.7 -111.988 12.3535 -122.384 -1342.16 GPRESSAVG: 1545700 712.167 -13.9257 -3.80208 -10.1413 610.221 -111.96 11.8404 -121.559 -1347.89 ENERGY: 1545700 6473.3521 12097.2106 5009.3185 229.2101 -113533.2462 934.9557 1.7466 0.0000 35088.5075 -53698.9450 307.4237 -88787.4526 -53520.2050 307.4527 -12138.2086 -35.0118 453917.3604 -7.7934 -8.5002 SMD 1545800 -15.9366 -7.20104 -10.0623 0 0 -6.14837 PRESSURE: 1545800 -11643.4 182.194 34.572 182.194 -11781.1 -135.934 40.5565 -143.106 -13562.3 GPRESSURE: 1545800 588.475 252.749 -69.4658 78.2233 511.726 -61.68 -2.92272 44.4863 -1505.42 PRESSAVG: 1545800 622.738 -26.8915 -73.0322 -26.8915 573.511 -48.9488 -64.154 -55.0921 -1199.36 GPRESSAVG: 1545800 629.479 -10.3996 -60.8181 -35.4742 574.669 -55.1319 -64.3418 -55.3855 -1199.01 ENERGY: 1545800 6404.9327 12204.4670 4988.1807 248.2543 -113712.2366 1112.5487 1.9536 0.0000 34972.7974 -53779.1024 306.4099 -88751.8998 -53588.8376 307.3198 -12328.9346 -135.0734 453439.3141 -1.0375 1.7111 SMD 1545900 -16.1816 -7.14436 -10.0697 0 0 -3.93058 PRESSURE: 1545900 -11992.7 54.6881 -140.099 54.6881 -12516.6 -283.446 -138.02 -285.984 -13632.1 GPRESSURE: 1545900 159.348 59.1777 -160.821 -136.868 50.1681 27.7728 -67.0798 45.1823 -1618.32 PRESSAVG: 1545900 570.1 -11.2399 47.0723 -11.2399 637.899 -103.13 49.7875 -109.288 -1244.78 GPRESSAVG: 1545900 563.498 -23.966 41.1526 -0.532043 642.348 -110.304 57.1364 -95.9517 -1240.04 ENERGY: 1545900 6300.0351 12241.7386 4992.6104 257.5900 -113314.6568 690.4543 2.3298 0.0000 35048.2157 -53781.6829 307.0707 -88829.8986 -53592.8330 306.6379 -12713.8350 -469.6013 454115.2832 -12.2604 -11.3988 SMD 1546000 -16.3264 -6.96158 -10.0498 0 0 -11.1825 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1546000 -11773.3 151.933 -27.2932 151.933 -12126.1 -337.611 -26.153 -334.781 -13165.8 GPRESSURE: 1546000 614.998 7.24626 -91.6839 -43.1641 276.698 -178.621 -101.943 -219.279 -1041.44 PRESSAVG: 1546000 602.921 -120.835 -64.4295 -120.835 602.529 -53.773 -63.81 -52.8814 -1187.31 GPRESSAVG: 1546000 603.691 -112.985 -61.383 -136.159 598.717 -43.357 -73.7792 -71.8272 -1188.77 TIMING: 1546000 CPU: 6572.76, 0.0229199/step Wall: 6572.76, 0.0229199/step, 36.3726 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1546000 6475.1575 12283.2152 5030.8703 242.4266 -113596.2028 1130.7562 2.2226 0.0000 34695.3948 -53736.1596 303.9795 -88431.5544 -53561.0566 306.9526 -12355.0569 -49.9146 454357.6474 6.0457 4.5460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1546000 WRITING COORDINATES TO DCD FILE AT STEP 1546000 WRITING COORDINATES TO RESTART FILE AT STEP 1546000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1546000 FINISHED WRITING RESTART VELOCITIES SMD 1546100 -16.0647 -7.08392 -10.2752 0 -0 66.785 PRESSURE: 1546100 -11518.9 5.86519 -213.611 5.86519 -12092.6 162.936 -213.502 153.418 -13139 GPRESSURE: 1546100 1063.21 -97.9268 -357.332 -44.2099 433.247 128.637 -249.618 88.0263 -696 PRESSAVG: 1546100 670.422 -158.999 -105.86 -158.999 508.475 4.76684 -106.042 2.85987 -1175.63 GPRESSAVG: 1546100 667.427 -157.027 -115.549 -146.394 508.267 -7.42072 -95.331 11.3187 -1179.66 ENERGY: 1546100 6295.5178 12201.5656 4976.3630 238.9011 -113803.7956 1187.3534 2.0174 0.0000 35123.0089 -53779.0684 307.7260 -88902.0773 -53595.7505 306.8628 -12250.1409 266.8178 454231.3709 1.0878 -1.3212 SMD 1546200 -16.0983 -6.89931 -9.87806 0 0 -71.5431 PRESSURE: 1546200 -12022 -320.422 -152.297 -320.422 -11854.7 22.9487 -148.157 22.7907 -13444.9 GPRESSURE: 1546200 151.021 -99.5645 -137.365 -143.382 253.073 -52.9602 -17.7315 77.8353 -1149.33 PRESSAVG: 1546200 685.38 -30.6965 -76.2216 -30.6965 516.504 47.9072 -74.2971 44.3328 -1219.03 GPRESSAVG: 1546200 690.176 -33.963 -63.4881 -41.4418 508.318 57.5956 -78.8317 41.1248 -1224.78 ENERGY: 1546200 6316.0365 12216.5752 5015.4680 230.0402 -113687.9640 1260.5630 3.1904 0.0000 34899.4606 -53746.6301 305.7674 -88646.0907 -53562.2424 307.4434 -12440.5492 -248.4132 455072.4803 -5.7144 -8.7618 SMD 1546300 -16.238 -7.25642 -9.78703 0 0 -103.512 PRESSURE: 1546300 -11449.4 102.786 -49.936 102.786 -11752.8 -27.6887 -46.9802 -24.0885 -13259.6 GPRESSURE: 1546300 617.796 20.4301 -118.563 208.441 519.186 -201.414 -107.396 -65.7837 -1052.2 PRESSAVG: 1546300 768.509 2.00903 -42.8144 2.00903 593.663 52.4607 -41.1 52.5885 -1189.65 GPRESSAVG: 1546300 768.204 -3.81272 -36.7261 4.19097 595.338 49.5239 -43.6397 58.295 -1191.15 ENERGY: 1546300 6387.0798 12163.9052 4955.6832 225.0040 -113628.3700 1277.9306 2.2840 0.0000 34898.1802 -53718.3030 305.7562 -88616.4832 -53535.4750 307.3003 -12153.9301 28.2609 454886.1190 57.5057 57.4640 SMD 1546400 -16.0844 -6.88279 -10.0987 0 -0 4.40892 PRESSURE: 1546400 -11707.3 175.498 -232.418 175.498 -12154 336.893 -218.613 318.476 -13693.9 GPRESSURE: 1546400 639.624 161.759 -346.645 138.968 377.528 248.533 -252.635 136.535 -1425.21 PRESSAVG: 1546400 630.826 75.5414 -87.9861 75.5414 501.59 46.8295 -78.8276 38.0941 -1195.71 GPRESSAVG: 1546400 634.356 87.0368 -103.591 66.1866 516.356 43.7485 -81.2512 34.9337 -1198.2 ENERGY: 1546400 6333.7371 12109.1834 4938.5617 236.2763 -113669.3444 1348.2019 3.6090 0.0000 35043.2623 -53656.5127 307.0273 -88699.7750 -53470.2569 306.5367 -12518.4283 -136.0189 455164.9696 -21.0989 -15.8297 SMD 1546500 -16.8694 -6.7342 -10.6082 0 -0 181.074 PRESSURE: 1546500 -11750.5 -10.6082 -328.85 -10.6082 -11877.5 -56.1747 -321.05 -81.0011 -13574.9 GPRESSURE: 1546500 523.062 43.3016 -203.879 5.74885 286.092 5.48485 -273.348 136.815 -1395.64 PRESSAVG: 1546500 719.692 63.4085 -50.1144 63.4085 568.919 1.36742 -38.2357 -19.0638 -1255.43 GPRESSAVG: 1546500 719.819 48.6307 -46.3138 71.2198 561.158 2.3875 -32.0295 -20.9601 -1250.46 ENERGY: 1546500 6370.5431 12120.7994 4988.4805 240.8968 -113671.4948 1230.3348 3.2015 0.0000 35070.5701 -53646.6686 307.2665 -88717.2387 -53464.2208 306.8898 -12400.9512 -195.4963 455198.9537 11.0612 10.1732 SMD 1546600 -17.1975 -6.41373 -10.3052 0 -0 75.4698 PRESSURE: 1546600 -11208.1 70.8598 -263.346 70.8598 -11553.3 -68.3336 -252.846 -90.0217 -12883.6 GPRESSURE: 1546600 1220.51 158.322 -331.741 68.6388 750.316 16.5149 -282.326 72.8859 -825.441 PRESSAVG: 1546600 716.003 -18.8617 -53.7287 -18.8617 437.671 77.9288 -43.8833 53.3953 -1168.9 GPRESSAVG: 1546600 714.902 -9.96872 -57.8139 -18.9815 435.058 74.4315 -55.5244 58.4191 -1170.18 ENERGY: 1546600 6396.2761 12004.4209 4971.3704 251.7598 -113674.7718 1276.0343 2.8367 0.0000 35111.2735 -53660.8000 307.6231 -88772.0735 -53473.4262 307.0444 -11881.6520 381.7964 454380.7457 -5.0760 -6.7413 SMD 1546700 -17.3448 -6.3538 -10.3578 0 -0 93.3779 PRESSURE: 1546700 -11469.6 156.027 -100.019 156.027 -11861.3 102.624 -91.7214 75.3375 -12863 GPRESSURE: 1546700 873.388 77.5155 -115.922 203.269 582.557 12.9683 -199.834 125.159 -927.948 PRESSAVG: 1546700 690.271 20.0172 -55.7857 20.0172 454.04 74.4552 -46.2798 50.0168 -1206.15 GPRESSAVG: 1546700 692.77 13.9034 -54.8428 34.6854 455.836 79.6016 -40.7742 46.4553 -1204.34 ENERGY: 1546700 6310.9709 12192.2910 4937.1057 247.8746 -113775.0395 1242.2907 3.1496 0.0000 35141.2300 -53700.1271 307.8856 -88841.3570 -53516.7557 307.1095 -12064.6396 175.9989 454100.5576 -20.6121 -18.5777 SMD 1546800 -17.0026 -6.53182 -10.248 0 -0 54.8824 PRESSURE: 1546800 -11626.7 23.9965 69.6914 23.9965 -11758.7 5.96512 84.7851 -22.1208 -13295.9 GPRESSURE: 1546800 506.127 65.8668 45.4014 89.2226 647.323 264.593 48.8852 203.162 -1136.46 PRESSAVG: 1546800 731.111 19.9324 -43.2317 19.9324 502.483 119.042 -32.9043 88.2667 -1202.11 GPRESSAVG: 1546800 721.962 30.6983 -45.5929 5.04775 502.946 119.429 -31.1312 72.817 -1196.92 ENERGY: 1546800 6460.3977 12093.9223 4980.6954 253.5482 -113367.8781 937.8413 2.8244 0.0000 35005.5143 -53633.1345 306.6965 -88638.6488 -53445.7128 307.5805 -12227.0989 5.6633 454183.6773 10.4960 9.3294 SMD 1546900 -16.464 -6.74522 -10.0716 0 0 -6.7336 PRESSURE: 1546900 -11432.4 320.937 -18.3971 320.937 -12010.4 -125.889 0.354768 -150.525 -13641 GPRESSURE: 1546900 666.556 262.907 30.6418 231.94 230.696 77.649 -132.401 -52.1546 -1386.04 PRESSAVG: 1546900 646.696 -22.5439 -118.456 -22.5439 531.937 -38.0309 -100.444 -65.4513 -1166.44 GPRESSAVG: 1546900 655.033 -32.226 -109.785 -22.4528 525.133 -32.9179 -92.2835 -47.1844 -1165.24 ENERGY: 1546900 6285.3276 12179.1692 4946.1619 252.1126 -113242.4729 920.3879 3.7898 0.0000 35043.0112 -53612.5127 307.0251 -88655.5239 -53422.1326 307.3769 -12361.2643 -162.9307 455078.9290 4.0637 4.9768 SMD 1547000 -16.4492 -6.83881 -9.90736 0 0 -64.1429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1547000 -11112.5 226.451 -490.862 226.451 -11128.1 250.866 -475.45 216.495 -12858.4 GPRESSURE: 1547000 1027.42 117.076 -69.771 178.433 1283.37 147.14 -206.632 14.1534 -508.304 PRESSAVG: 1547000 603 5.92021 -202.208 5.92021 652.953 44.438 -185.997 14.7413 -1273.57 GPRESSAVG: 1547000 601.205 16.2391 -199.027 3.39011 660.51 33.685 -189.719 10.8222 -1272.67 TIMING: 1547000 CPU: 6595.64, 0.0228786/step Wall: 6595.64, 0.0228786/step, 36.3007 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1547000 6286.9169 12105.6382 4931.9448 249.2540 -113844.0171 1446.1388 3.7854 0.0000 35267.9444 -53552.3946 308.9958 -88820.3390 -53365.1677 307.0553 -11699.6588 600.8287 453678.1196 -5.8726 -3.6518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1547000 WRITING COORDINATES TO DCD FILE AT STEP 1547000 WRITING COORDINATES TO RESTART FILE AT STEP 1547000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1547000 FINISHED WRITING RESTART VELOCITIES SMD 1547100 -16.5346 -6.59406 -9.64657 0 0 -155.088 PRESSURE: 1547100 -11653.7 145.712 -499.326 145.712 -12175.3 -202.201 -488.339 -226.575 -13227.8 GPRESSURE: 1547100 728.564 258.314 -253.605 177.796 495.288 -183.087 -253.808 -183.523 -1132.03 PRESSAVG: 1547100 681.599 15.8054 -166.208 15.8054 628.949 -85.5561 -153.753 -115.932 -1280.7 GPRESSAVG: 1547100 676.732 15.9902 -163.192 28.5936 630.399 -79.2792 -157.539 -115.88 -1286.37 ENERGY: 1547100 6369.7304 12116.2039 4941.3715 256.9071 -113449.0174 1178.3633 2.7306 0.0000 35128.5721 -53455.1387 307.7747 -88583.7108 -53268.2976 307.5623 -12352.2370 30.6061 454116.9909 9.9507 6.9194 SMD 1547200 -16.529 -6.78321 -9.76573 0 0 -114.039 PRESSURE: 1547200 -11599.5 39.3615 -212.213 39.3615 -11682.1 -203.86 -204.057 -229.412 -13606 GPRESSURE: 1547200 622.455 29.8323 -2.5795 21.3677 322.885 -207.212 -7.87976 -77.5948 -1343.67 PRESSAVG: 1547200 644.397 81.3549 -113.329 81.3549 544.731 -33.0432 -103.309 -58.8359 -1168.75 GPRESSAVG: 1547200 643.995 74.2588 -126.467 75.8266 544.368 -25.3153 -105.92 -62.647 -1169.05 ENERGY: 1547200 6406.2244 12198.6456 4970.4830 248.4632 -113138.0009 889.7101 2.4260 0.0000 34903.1833 -53518.8653 305.8000 -88422.0486 -53340.3937 307.9841 -12295.8816 -132.7774 454357.1835 6.7928 6.4362 LDB: ============= START OF LOAD BALANCING ============== 6607.82 LDB: ============== END OF LOAD BALANCING =============== 6607.82 SMD 1547300 -16.3005 -6.27577 -10.1082 0 -0 4.59931 PRESSURE: 1547300 -11707.3 -111.606 -726.805 -111.606 -11433.1 0.0196873 -720.427 -21.475 -13252.9 GPRESSURE: 1547300 644.779 -43.0829 -352.112 123.752 828.526 13.4548 -153.944 -22.5886 -1160.28 PRESSAVG: 1547300 621.428 31.7634 -65.5683 31.7634 578.784 -16.5144 -58.3101 -36.2171 -1132.31 GPRESSAVG: 1547300 625.081 34.0446 -62.002 23.6225 571.986 -28.4983 -51.4587 -29.1457 -1130.68 ENERGY: 1547300 6368.6402 12264.0515 4975.7182 227.1902 -113368.4013 1021.4187 1.7189 0.0000 34995.3525 -53514.3111 306.6075 -88509.6636 -53329.7753 307.6891 -12131.0708 104.3402 454612.7612 22.6351 22.1293 LDB: ============= START OF LOAD BALANCING ============== 6610.1 LDB: TIME 6610.1 LOAD: AVG 1.51125 MAX 1.56305 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23039 LDB: TIME 6610.1 LOAD: AVG 1.51125 MAX 1.56305 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23039 LDB: ============== END OF LOAD BALANCING =============== 6610.1 SMD 1547400 -15.9451 -6.30007 -10.0581 0 0 -13.1518 PRESSURE: 1547400 -12168.5 -69.2229 -158.471 -69.2229 -12184.8 -76.3892 -154.64 -92.9331 -13308.6 GPRESSURE: 1547400 327.83 -29.5033 9.25237 75.7821 374.995 -39.3765 58.0915 73.8081 -1299.96 PRESSAVG: 1547400 600.59 49.7747 -112.399 49.7747 589.799 94.3344 -105.791 72.8592 -1193.41 GPRESSAVG: 1547400 597.783 49.0785 -104.102 54.2777 592.833 106.048 -117.796 66.4847 -1188.68 ENERGY: 1547400 6372.3487 12158.1652 4998.0872 251.0315 -113089.9602 787.8299 1.5980 0.0000 34989.7387 -53531.1610 306.5583 -88520.8997 -53349.3549 307.8261 -12553.9753 -199.0444 453942.6499 -1.0062 0.6447 SMD 1547500 -16.5047 -6.86475 -9.97626 0 0 -41.9461 PRESSURE: 1547500 -11937.9 -187.433 -351.958 -187.433 -12003.5 -197.556 -353.619 -216.112 -13424.4 GPRESSURE: 1547500 676.322 -33.4158 -201.967 -202.764 583.385 -147.45 -158.348 -31.4102 -1482.31 PRESSAVG: 1547500 603.255 20.578 -61.2125 20.578 649.108 23.067 -60.1717 5.26457 -1199.58 GPRESSAVG: 1547500 616.185 21.5716 -69.2409 24.1634 642.501 18.4616 -53.5371 7.04345 -1200.4 ENERGY: 1547500 6395.1619 12254.6574 4990.3540 252.7425 -113490.2026 1048.5106 1.2665 0.0000 35035.5759 -53511.9337 306.9599 -88547.5096 -53327.6642 308.2179 -12455.2847 -74.2021 453487.8528 17.5944 19.4269 SMD 1547600 -17.215 -6.52478 -10.0469 0 0 -17.7512 PRESSURE: 1547600 -11602 343.085 59.1843 343.085 -12081.3 -115.068 62.0334 -130.079 -13314.1 GPRESSURE: 1547600 700.896 271.163 54.7095 247.892 123.131 -70.8516 65.2586 -137.523 -1312.36 PRESSAVG: 1547600 672.493 122.583 -11.3799 122.583 554.658 76.573 -11.7158 61.2162 -1178.87 GPRESSAVG: 1547600 653.075 111.651 -11.4123 124.261 561.328 76.147 -19.2248 54.9721 -1177.99 ENERGY: 1547600 6351.7654 12345.4497 5020.5997 267.7224 -113317.9877 891.9088 1.9704 0.0000 34940.9199 -53497.6514 306.1306 -88438.5713 -53317.1933 308.8093 -12332.4546 -162.7783 455060.4826 16.0924 12.1377 SMD 1547700 -16.9967 -6.47038 -9.81458 0 0 -98.8064 PRESSURE: 1547700 -11754.3 -8.1805 7.19352 -8.1805 -11059.2 295.545 21.9679 281.276 -12679.2 GPRESSURE: 1547700 917.019 39.8598 112.842 -170.994 1037.06 409.653 185.144 390.421 -631.299 PRESSAVG: 1547700 462.848 48.2024 -43.3419 48.2024 596.415 97.5811 -37.0563 83.1344 -1064.17 GPRESSAVG: 1547700 467.236 45.6943 -40.648 51.766 590.577 95.4237 -38.2559 88.87 -1062.95 ENERGY: 1547700 6356.2263 12369.2394 4937.8966 235.5139 -113865.6873 1357.8719 1.3083 0.0000 35116.7658 -53490.8651 307.6713 -88607.6309 -53305.9188 308.4706 -11830.9233 440.9259 453871.9302 -1.6349 -1.7109 SMD 1547800 -16.2856 -6.87643 -9.82653 0 0 -95.0032 PRESSURE: 1547800 -11641.1 202.623 -179.176 202.623 -11554 -52.5712 -166.196 -67.0483 -13069.3 GPRESSURE: 1547800 937.324 -17.1301 -77.2043 -18.3981 582.342 -23.927 -123.06 214.26 -1005.68 PRESSAVG: 1547800 563.233 37.5922 -39.4503 37.5922 533.206 46.0365 -21.4382 28.5668 -1098.95 GPRESSAVG: 1547800 573.166 43.2239 -39.435 19.2433 530.508 45.7269 -11.9861 29.9269 -1105.7 ENERGY: 1547800 6371.6306 12147.1975 4944.3027 244.2721 -113659.7662 1297.8381 1.3472 0.0000 35118.5897 -53534.5883 307.6872 -88653.1780 -53352.1269 308.2132 -12088.1183 171.3285 454429.2150 -0.8365 -0.6743 SMD 1547900 -16.3481 -6.91574 -9.94243 0 0 -55.0855 PRESSURE: 1547900 -11469.7 -84.7097 359.447 -84.7097 -11724.8 -170.237 371.261 -181.615 -13520.9 GPRESSURE: 1547900 861.93 -117.348 257.035 -40.5635 502.942 -211.467 92.7789 -145.987 -1281.94 PRESSAVG: 1547900 584.09 39.7753 6.53139 39.7753 590.648 37.7995 20.9691 27.1366 -1118.72 GPRESSAVG: 1547900 578.777 41.2536 -3.70656 50.73 597.818 36.6825 18.9941 24.3702 -1114.02 ENERGY: 1547900 6438.9184 12239.0801 4967.7211 247.6259 -113829.6003 1329.2312 2.5523 0.0000 35061.5252 -53542.9460 307.1873 -88604.4713 -53367.1198 308.1980 -12238.4657 27.6440 454421.8440 18.6713 20.8592 SMD 1548000 -16.4363 -6.4213 -10.3447 0 -0 84.3263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1548000 -11763.6 291.838 127.03 291.838 -12504.9 187.299 138.172 173.232 -13716.3 GPRESSURE: 1548000 615.734 54.5112 -48.7125 -85.6695 -1.32926 225.917 120.121 73.407 -1377.24 PRESSAVG: 1548000 591.892 0.181872 106.925 0.181872 659.026 -3.32572 116.624 -13.6023 -1220.54 GPRESSAVG: 1548000 591.747 -1.76331 116.092 2.38097 658.158 -6.82775 119.149 -7.76164 -1221.13 TIMING: 1548000 CPU: 6618.5, 0.0228596/step Wall: 6618.5, 0.0228596/step, 36.2643 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1548000 6344.0524 12185.8326 4978.2795 247.7559 -113569.3735 1102.3680 2.3555 0.0000 35248.2133 -53460.5162 308.8229 -88708.7296 -53271.2420 307.6763 -12661.6061 -254.2783 454633.3059 10.1262 9.5902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1548000 WRITING COORDINATES TO DCD FILE AT STEP 1548000 WRITING COORDINATES TO RESTART FILE AT STEP 1548000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1548000 FINISHED WRITING RESTART VELOCITIES SMD 1548100 -16.3272 -6.33875 -10.9981 0 -0 310.949 PRESSURE: 1548100 -12472.1 93.4207 -62.6463 93.4207 -11791.3 -322.17 -50.3409 -340.301 -13441.7 GPRESSURE: 1548100 69.5631 -113.931 -99.6419 -161.959 558.396 -276.996 -56.2717 -220.592 -1295.39 PRESSAVG: 1548100 540.631 14.584 10.348 14.584 616.399 -33.4034 20.8879 -51.4653 -1115.14 GPRESSAVG: 1548100 540.026 14.209 10.1522 13.544 615.359 -28.6834 18.0495 -56.9549 -1118.65 ENERGY: 1548100 6315.8884 12349.1777 4960.5078 249.2577 -113445.5770 1040.2819 3.0701 0.0000 35103.0737 -53424.3198 307.5513 -88527.3935 -53234.1386 308.3057 -12568.3946 -222.4755 453811.1258 13.9633 12.2449 SMD 1548200 -16.2713 -6.37152 -9.98479 0 0 -41.4132 PRESSURE: 1548200 -11471.7 -250.184 134.401 -250.184 -11181.3 25.3135 144.268 10.5499 -13244.1 GPRESSURE: 1548200 858.427 -110.622 117.053 -27.1625 915.163 -69.9709 142.784 8.82622 -1092.08 PRESSAVG: 1548200 525.902 -34.9323 16.3993 -34.9323 653.565 4.82944 24.6836 -10.4448 -1223.52 GPRESSAVG: 1548200 526.608 -32.7072 22.4349 -32.1791 638.618 -0.223764 29.4586 -1.77558 -1218.93 ENERGY: 1548200 6359.7268 12207.9452 4958.0682 258.0808 -113207.3728 950.2911 2.4739 0.0000 35104.5769 -53366.2099 307.5645 -88470.7868 -53177.2230 308.0456 -11965.6843 227.1691 453487.6579 -14.6858 -17.8999 SMD 1548300 -15.8776 -6.6305 -9.93424 0 0 -59.3199 PRESSURE: 1548300 -11603.1 -131.367 167.631 -131.367 -11173.1 51.7411 185.849 32.4725 -12984.3 GPRESSURE: 1548300 841.082 -120.935 179.113 -97.2162 687.155 71.1097 30.3155 55.3969 -841.645 PRESSAVG: 1548300 605.879 -69.4986 90.8073 -69.4986 579.702 90.3728 105.389 76.3827 -1223.67 GPRESSAVG: 1548300 598.546 -61.297 82.2778 -74.706 594.331 90.7995 101.895 68.7036 -1225 ENERGY: 1548300 6418.8485 12098.1053 5030.8498 244.4443 -113790.4627 1374.1730 3.1117 0.0000 35228.9508 -53391.9794 308.6542 -88620.9302 -53211.9037 308.4966 -11920.1686 228.8642 453661.4472 -12.6953 -10.7076 SMD 1548400 -16.0988 -6.45845 -10.2075 0 -0 35.2631 PRESSURE: 1548400 -12111.9 264.562 134.544 264.562 -11273 83.0346 148.329 70.3007 -13383.6 GPRESSURE: 1548400 154.717 120.322 61.8526 308.151 473.195 132.137 0.72135 41.2327 -1388.71 PRESSAVG: 1548400 594.67 -37.6466 57.0385 -37.6466 666.21 -43.7281 73.0018 -59.7004 -1174.91 GPRESSAVG: 1548400 601.394 -35.0652 57.996 -32.105 671.964 -30.3898 68.3663 -59.2144 -1181.61 ENERGY: 1548400 6332.3964 12245.4676 4990.7985 236.3352 -113321.9291 959.8373 1.5846 0.0000 35171.1468 -53384.3627 308.1477 -88555.5095 -53196.4128 308.6246 -12256.1360 -253.5996 454162.8313 28.6560 30.5838 SMD 1548500 -16.513 -6.50227 -10.3967 0 -0 100.636 PRESSURE: 1548500 -11809.4 -80.9071 -209.577 -80.9071 -11248 358.448 -204.309 345.415 -14019.4 GPRESSURE: 1548500 331.021 38.4245 -241.937 19.1685 771.591 169.6 -280.132 99.4023 -1622.9 PRESSAVG: 1548500 575.976 -73.5954 -12.6619 -73.5954 670.935 121.797 -3.75861 108.07 -1233.59 GPRESSAVG: 1548500 590.754 -81.183 -9.00725 -79.9162 670.98 115.835 7.34322 111.925 -1236.68 ENERGY: 1548500 6383.7957 12151.3745 5041.3334 244.5779 -113378.5996 1045.5671 1.5027 0.0000 35142.5691 -53367.8791 307.8973 -88510.4482 -53184.7725 308.7103 -12358.9309 -173.4291 453679.2875 4.4404 8.3514 SMD 1548600 -16.8092 -6.2855 -10.6977 0 -0 204.848 PRESSURE: 1548600 -12051.3 -237.403 -46.0087 -237.403 -11574.5 346.677 -46.2712 334.172 -13510.6 GPRESSURE: 1548600 403.665 -212.835 2.90434 -142.452 429.176 228.845 18.6394 219.628 -1275.69 PRESSAVG: 1548600 626.858 -82.227 53.8535 -82.227 670.236 60.4503 55.4258 48.1467 -1364.27 GPRESSAVG: 1548600 617.374 -73.9719 50.3405 -81.7444 667.385 55.8459 42.9859 48.9757 -1351.63 ENERGY: 1548600 6353.6423 12181.8964 4961.6137 247.9322 -113499.6553 1184.2540 2.2682 0.0000 35217.0590 -53350.9896 308.5500 -88568.0485 -53171.2660 309.3053 -12378.7763 -147.6157 453668.2788 -22.3911 -22.2916 SMD 1548700 -16.6267 -6.38446 -10.2142 0 -0 36.5351 PRESSURE: 1548700 -11923.3 -224.368 92.4945 -224.368 -11813.9 170.239 97.4575 152.372 -13687.4 GPRESSURE: 1548700 818.991 -59.0163 202.078 -36.9985 476.646 28.3838 231.282 133.171 -1407.89 PRESSAVG: 1548700 568.497 -76.893 64.1745 -76.893 688.005 193.226 66.0697 177.819 -1258.47 GPRESSAVG: 1548700 566.392 -89.3599 74.749 -73.8503 695.855 194.066 74.81 174.689 -1267.62 ENERGY: 1548700 6434.7357 12299.9433 4944.5110 248.3489 -113812.5824 1325.0928 3.5319 0.0000 35137.8554 -53418.5635 307.8560 -88556.4189 -53229.7416 308.3913 -12474.8548 -37.4186 454299.7755 -0.6552 -1.7905 SMD 1548800 -16.1479 -6.3608 -9.65382 0 0 -158.473 PRESSURE: 1548800 -11821.3 16.586 163.239 16.586 -10896.1 166.884 170.81 144.964 -13464.1 GPRESSURE: 1548800 1015.39 17.083 294.673 -298.601 1205.75 157.033 94.4618 145.146 -1032.05 PRESSAVG: 1548800 656.92 -89.2781 83.708 -89.2781 754.374 40.9562 91.7794 16.3916 -1338.6 GPRESSAVG: 1548800 660.157 -90.1381 68.4032 -89.0735 747.01 44.613 84.2218 21.8605 -1335.56 ENERGY: 1548800 6301.8598 12143.1730 4999.5299 265.7433 -113608.1747 1175.3843 3.6378 0.0000 35260.4757 -53458.3710 308.9304 -88718.8467 -53268.2067 307.9086 -12060.5425 396.3626 454318.3618 24.2326 23.8701 SMD 1548900 -16.0042 -6.72435 -9.90244 0 0 -72.4529 PRESSURE: 1548900 -11442.1 -302.78 -139.298 -302.78 -11272.6 41.8966 -133.642 20.6661 -13290.3 GPRESSURE: 1548900 742.642 -50.636 12.3639 -410.019 633.559 10.6951 -114.828 -45.4126 -1102.24 PRESSAVG: 1548900 496.426 -82.1061 109.964 -82.1061 730.119 12.0192 117.198 -11.1261 -1256.82 GPRESSAVG: 1548900 492.191 -76.629 123.198 -82.5915 726.132 6.80784 116.574 -14.9463 -1256.63 ENERGY: 1548900 6397.5301 12164.4955 4977.7521 257.6789 -113836.7884 1456.3145 4.6136 0.0000 35066.0798 -53512.3238 307.2272 -88578.4036 -53331.6190 308.3154 -12001.6507 91.3189 454605.6715 -10.0907 -12.7696 SMD 1549000 -16.4598 -6.17617 -10.1869 0 -0 26.0333 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1549000 -11753.8 348.669 143.138 348.669 -11095.3 75.8162 148.171 61.6692 -13572.4 GPRESSURE: 1549000 230.669 157.683 268.307 95.179 602.675 290.364 156.387 -38.7647 -1356.58 PRESSAVG: 1549000 637.902 -7.59303 169.734 -7.59303 651.387 -4.29657 175.817 -21.8711 -1223.01 GPRESSAVG: 1549000 634.791 -13.3049 161.017 -3.02105 651.901 -1.01992 159.371 -22.5955 -1225.27 TIMING: 1549000 CPU: 6641.41, 0.0229137/step Wall: 6641.41, 0.0229137/step, 36.3437 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1549000 6361.9715 12130.3307 5006.6021 242.5699 -113123.1139 1027.7944 3.6674 0.0000 34934.3532 -53415.8247 306.0731 -88350.1779 -53228.7184 307.4712 -12140.5016 -174.4104 455545.7773 22.0945 20.4759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1549000 WRITING COORDINATES TO DCD FILE AT STEP 1549000 WRITING COORDINATES TO RESTART FILE AT STEP 1549000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1549000 FINISHED WRITING RESTART VELOCITIES SMD 1549100 -17.1053 -6.13614 -10.6686 0 -0 193.003 PRESSURE: 1549100 -12006.9 218.222 186.931 218.222 -11455.4 7.02073 187.694 -16.9041 -13651.4 GPRESSURE: 1549100 363.634 35.5447 45.3688 -3.76814 609.534 191.657 26.0934 -61.3518 -1418.35 PRESSAVG: 1549100 632.766 -2.77602 25.4386 -2.77602 660.479 31.9797 26.8971 10.2985 -1326.21 GPRESSAVG: 1549100 637.543 2.03817 22.9055 -5.69964 668.864 33.4685 39.1212 15.8054 -1328.19 ENERGY: 1549100 6398.1402 12220.5454 4922.3178 235.5347 -113449.9590 1177.4343 2.0052 0.0000 35123.8001 -53370.1814 307.7329 -88493.9814 -53185.6905 307.2010 -12371.2199 -148.3929 454420.8621 -10.9874 -7.2614 SMD 1549200 -16.6037 -5.91941 -10.5426 0 -0 148.895 PRESSURE: 1549200 -11461 -196.359 -133.707 -196.359 -11417 56.7042 -126.657 34.4238 -13548.1 GPRESSURE: 1549200 840.803 -156.531 -120.437 -73.718 755.382 296.952 -128.209 163.928 -1293.14 PRESSAVG: 1549200 665.48 73.9186 75.9092 73.9186 634.757 77.5196 80.1776 53.3726 -1336.88 GPRESSAVG: 1549200 663.098 78.4501 67.144 68.763 637.202 80.3709 87.9658 50.9463 -1336.72 ENERGY: 1549200 6476.3551 12125.4236 5012.6095 252.8725 -113587.2934 1235.8084 2.2399 0.0000 35145.5206 -53336.4637 307.9232 -88481.9843 -53151.6812 308.4918 -12142.0363 101.0148 453759.3990 -12.2142 -12.1397 SMD 1549300 -16.3545 -6.83074 -10.5716 0 -0 158.631 PRESSURE: 1549300 -11734 -11.9251 697.313 -11.9251 -11426.2 -78.5308 700.08 -107.197 -13690 GPRESSURE: 1549300 445.243 74.8627 364.551 -110.798 828.429 275.363 299.04 68.3059 -1426.58 PRESSAVG: 1549300 726.724 12.2318 28.6206 12.2318 690.311 19.8808 33.4457 -5.09523 -1378.13 GPRESSAVG: 1549300 730.269 3.73229 35.1283 19.9715 689.258 16.5786 28.4173 1.90291 -1368.2 ENERGY: 1549300 6381.8265 12190.4804 5066.8606 243.7008 -113484.4938 1112.1464 2.4987 0.0000 35088.8455 -53398.1351 307.4266 -88486.9806 -53212.7155 307.9320 -12283.4101 -50.9703 454440.1814 12.9684 17.1090 SMD 1549400 -16.4201 -6.47272 -10.2275 0 -0 38.7256 PRESSURE: 1549400 -11692.1 -31.3812 304.687 -31.3812 -11801.3 -235.779 317.536 -264.785 -13686.7 GPRESSURE: 1549400 393.384 84.0741 86.8047 59.9793 626.626 93.7876 71.8801 -44.6078 -1460.29 PRESSAVG: 1549400 585.678 -41.5654 122.748 -41.5654 677.71 73.9916 130.664 44.2322 -1252.28 GPRESSAVG: 1549400 587.385 -32.4215 128.566 -47.71 666.012 71.8695 130.99 24.5592 -1249.04 ENERGY: 1549400 6358.5556 12189.7828 4978.0955 256.4999 -113468.4552 1074.4708 2.2935 0.0000 35295.5400 -53313.2172 309.2376 -88608.7572 -53125.1194 308.6889 -12393.3785 -146.7601 453988.6353 3.7013 1.4539 SMD 1549500 -16.3451 -6.48975 -10.1008 0 0 -5.61739 PRESSURE: 1549500 -11581.9 97.9731 417.101 97.9731 -11956 -321.963 425.626 -351.364 -13752.9 GPRESSURE: 1549500 506.568 60.9154 280.959 132.021 589.846 141.886 27.2032 -54.4424 -1463.15 PRESSAVG: 1549500 610.322 52.2136 55.5742 52.2136 615.399 0.57951 66.7879 -30.1098 -1224.63 GPRESSAVG: 1549500 603.02 62.0547 50.7917 55.7942 629.737 3.59101 71.1154 -13.7588 -1242.05 ENERGY: 1549500 6336.5441 12168.2216 5009.6231 256.5991 -113364.6372 994.6046 1.9779 0.0000 35311.7756 -53285.2913 309.3798 -88597.0669 -53094.7770 308.8901 -12430.2604 -122.2469 454253.5201 0.3652 -3.0989 SMD 1549600 -16.4556 -6.72522 -10.2579 0 -0 48.5962 PRESSURE: 1549600 -11661.5 -66.1314 218.073 -66.1314 -12074.5 -222.637 232.937 -249.839 -13746.2 GPRESSURE: 1549600 642.718 -85.6306 134.908 -95.8919 549.512 8.36648 173.251 -20.5008 -1430.08 PRESSAVG: 1549600 625.166 -55.8811 4.78692 -55.8811 626.809 36.1804 15.3719 10.9578 -1169.72 GPRESSAVG: 1549600 625.296 -65.7888 9.02723 -66.4183 625.946 39.6504 14.8087 12.3629 -1165.69 ENERGY: 1549600 6340.7360 12254.1598 4985.8040 239.5178 -113439.6582 1165.7251 2.3237 0.0000 35106.7449 -53344.6468 307.5835 -88451.3916 -53156.7948 308.5350 -12494.0722 -79.2821 455002.1467 27.4198 28.5179 SMD 1549700 -16.7094 -6.46392 -10.0566 0 0 -21.6685 PRESSURE: 1549700 -11846.4 82.7143 47.2709 82.7143 -11915.8 436.992 63.3872 412.2 -13053 GPRESSURE: 1549700 601.239 68.6411 -223.044 -10.8993 600.271 208.87 -57.4671 101.883 -950.169 PRESSAVG: 1549700 649.959 -16.3759 8.49108 -16.3759 609.72 78.8298 21.6549 54.0352 -1290.28 GPRESSAVG: 1549700 655.395 -22.509 6.01343 -0.477884 600.106 65.7547 23.1457 55.1489 -1281.46 ENERGY: 1549700 6299.7334 12326.5890 4958.1453 246.2866 -113478.5287 1197.6477 2.5965 0.0000 34955.4883 -53492.0419 306.2582 -88447.5302 -53306.8936 307.9223 -12271.7215 83.7802 453672.1336 -10.2005 -8.6545 SMD 1549800 -16.3607 -6.59231 -10.1198 0 0 -0.0743374 PRESSURE: 1549800 -11329.9 -77.5935 535.803 -77.5935 -11800.7 20.8984 543.986 -8.02874 -13045.3 GPRESSURE: 1549800 889.444 -83.7096 192.355 -55.8974 519.298 29.724 281.14 -108.672 -1079.86 PRESSAVG: 1549800 754.42 32.261 14.9659 32.261 638.801 27.3707 26.4766 1.37345 -1379.74 GPRESSAVG: 1549800 742.657 37.5459 14.3357 26.5984 636.905 29.4067 32.1265 -1.97655 -1386.98 ENERGY: 1549800 6392.5351 12237.6462 4975.2653 242.0749 -113779.6279 1333.7886 3.2441 0.0000 35153.3964 -53441.6772 307.9922 -88595.0736 -53262.7532 307.9268 -12058.6226 109.6286 453297.2624 4.4934 -2.4721 SMD 1549900 -16.5991 -6.77358 -10.462 0 -0 118.477 PRESSURE: 1549900 -11467.3 104.785 434.813 104.785 -10979.2 -173.009 439.305 -196.141 -13304.2 GPRESSURE: 1549900 1008.07 -3.00136 228.3 -15.7395 1073.67 -239.628 333.104 -109.001 -1326.15 PRESSAVG: 1549900 669.341 109.387 182.669 109.387 663.033 -76.179 188.951 -102.165 -1330.22 GPRESSAVG: 1549900 680.968 99.6562 188.591 107.632 665.342 -66.8946 178.911 -103.808 -1332.16 ENERGY: 1549900 6371.1794 12267.1547 4946.7259 251.7906 -113552.4811 1273.9446 2.7879 0.0000 35038.7500 -53400.1480 306.9877 -88438.8980 -53217.8069 308.4383 -11916.9073 251.8631 453765.0634 0.7191 4.7182 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1550000 -16.8091 -6.83171 -10.5157 0 -0 136.777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1550000 -12158.8 167.26 332.803 167.26 -11596.2 -133.065 344.471 -161.439 -13179.4 GPRESSURE: 1550000 135.002 231.249 544.79 104.052 476.846 -107.704 328.968 -165.798 -1274.78 PRESSAVG: 1550000 686.464 31.0271 54.2649 31.0271 735.478 -38.3972 63.0994 -62.1826 -1368.66 GPRESSAVG: 1550000 693.091 40.0547 42.103 33.076 736.98 -38.8979 76.1695 -62.4468 -1363.79 TIMING: 1550000 CPU: 6664.31, 0.0229022/step Wall: 6664.31, 0.0229022/step, 36.319 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550000 6365.1333 12177.9529 4979.1011 228.5232 -113521.7174 1051.7806 3.1482 0.0000 35265.8219 -53450.2563 308.9772 -88716.0782 -53259.9486 309.0635 -12311.4519 -220.9785 453848.2283 17.7611 22.0941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1550000 WRITING COORDINATES TO DCD FILE AT STEP 1550000 WRITING COORDINATES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART VELOCITIES SMD 1550100 -16.9739 -6.84463 -10.0787 0 0 -15.396 PRESSURE: 1550100 -11446.8 27.4385 -204.938 27.4385 -11918.6 177.988 -185.326 155.704 -13128.6 GPRESSURE: 1550100 801.13 -25.9671 -84.6527 -46.0665 610.353 104.99 116.014 98.4227 -941.464 PRESSAVG: 1550100 575.689 49.9265 63.3972 49.9265 717.182 -14.0388 77.5325 -37.8317 -1294.11 GPRESSAVG: 1550100 570.27 49.9811 60.856 52.605 719.456 -22.8357 73.4542 -36.1253 -1293.58 ENERGY: 1550100 6325.6879 12225.8357 4968.2858 240.6228 -113708.6674 1284.2070 2.9711 0.0000 35154.0219 -53507.0351 307.9977 -88661.0570 -53319.9435 308.3607 -12164.6333 156.6730 453121.7381 -0.4131 -1.2835 SMD 1550200 -17.3336 -6.97769 -9.65822 0 0 -161.81 PRESSURE: 1550200 -11756.1 56.144 220.042 56.144 -11797.6 43.5805 236.399 16.7347 -13648.6 GPRESSURE: 1550200 718.323 -54.6658 272.961 92.2765 598.188 -44.3894 274.365 14.0936 -1366.94 PRESSAVG: 1550200 665.837 47.7537 97.9129 47.7537 641.869 54.2138 116.843 30.5456 -1215.77 GPRESSAVG: 1550200 658.496 41.1176 110.295 42.9207 641.54 67.7052 114.991 23.4438 -1211.65 ENERGY: 1550200 6424.2423 12209.5320 4972.7915 256.9184 -113469.1688 1081.9899 2.2738 0.0000 35142.8033 -53378.6175 307.8994 -88521.4208 -53195.7979 309.0235 -12400.7687 -16.8111 453542.4772 30.6440 29.4622 SMD 1550300 -17.3177 -6.61426 -9.93608 0 0 -65.6298 PRESSURE: 1550300 -12021 368.849 686.162 368.849 -11657.8 -172.88 694.116 -196.859 -13938.4 GPRESSURE: 1550300 355.274 301.618 438.17 217.661 235.18 -323.297 446.599 -371.628 -1780.43 PRESSAVG: 1550300 715.126 62.1656 174.858 62.1656 628.178 1.42674 188.298 -24.4624 -1394.84 GPRESSAVG: 1550300 722.458 76.2927 165.191 60.5018 623.058 -5.6348 180.513 -21.4547 -1397.9 ENERGY: 1550300 6366.6816 12272.8309 4967.8711 254.5079 -113518.5906 1185.6110 1.5710 0.0000 35044.0215 -53425.4956 307.0339 -88469.5170 -53238.4604 308.3697 -12539.0608 -396.6573 454105.5365 -17.1793 -17.4622 SMD 1550400 -16.8224 -6.66763 -10.2287 0 -0 35.6864 PRESSURE: 1550400 -11770.7 -158.935 221.732 -158.935 -11144 35.3617 222.543 5.20469 -13503.9 GPRESSURE: 1550400 836.419 -218.824 -47.3668 -197.717 865.118 22.0428 128.007 -128.24 -1304.67 PRESSAVG: 1550400 658.289 112.596 196.263 112.596 714.784 -35.2915 202.159 -63.3295 -1416.25 GPRESSAVG: 1550400 649.508 105.426 199.241 106.367 712.699 -33.134 202.103 -55.8658 -1413.86 ENERGY: 1550400 6436.3978 12294.4754 4922.1076 275.6190 -113283.8605 1037.8616 2.2911 0.0000 34867.4857 -53447.6222 305.4872 -88315.1079 -53267.2927 307.8043 -12139.5280 132.2875 453292.0782 -14.3937 -17.2175 SMD 1550500 -16.3122 -6.62281 -10.2729 0 -0 50.7008 PRESSURE: 1550500 -11878.4 -22.9398 147.767 -22.9398 -12109.4 -12.8344 150.753 -43.4206 -13496.9 GPRESSURE: 1550500 695.284 -103.527 32.8575 -10.1139 99.7177 -104.979 301.611 -219.699 -1626.7 PRESSAVG: 1550500 648.636 -54.9456 48.627 -54.9456 602.311 41.7207 51.1741 9.92253 -1263.87 GPRESSAVG: 1550500 655.102 -58.5454 50.3706 -50.7332 610.83 42.9372 50.4819 -5.40084 -1268.59 ENERGY: 1550500 6379.3327 12215.4168 4988.4803 247.0005 -113358.2937 1049.7247 2.4693 0.0000 35188.2922 -53287.5771 308.2979 -88475.8693 -53100.5445 308.3898 -12494.9133 -277.2337 453159.0352 -4.3087 -0.8863 SMD 1550600 -16.1801 -6.60309 -9.90865 0 0 -76.201 PRESSURE: 1550600 -12111.7 232.008 214.99 232.008 -10881.5 189.904 223.167 165.032 -12998.8 GPRESSURE: 1550600 515.469 16.9915 67.1303 77.155 797.449 224.846 3.29135 36.5517 -1163.02 PRESSAVG: 1550600 660.641 -4.48614 149.185 -4.48614 535.145 -69.3529 154.276 -93.6823 -1151.45 GPRESSAVG: 1550600 655.075 8.57867 152.887 -14.6996 531.05 -68.6761 168.291 -81.334 -1147.13 ENERGY: 1550600 6361.9689 12224.1404 4955.4263 242.5470 -113246.1440 937.4020 2.7863 0.0000 35245.4638 -53276.4094 308.7988 -88521.8732 -53088.6703 308.3747 -11997.3257 49.9670 453567.8168 14.7786 12.9976 SMD 1550700 -16.6732 -6.55535 -9.78453 0 0 -119.666 PRESSURE: 1550700 -11240 363.577 279.859 363.577 -11373.1 -51.3192 286.989 -69.8111 -13538.5 GPRESSURE: 1550700 1010.64 289.395 74.892 262.045 670.436 21.0956 274.186 -110.849 -1434.33 PRESSAVG: 1550700 656.858 64.8374 129.18 64.8374 542.765 101.029 136.821 78.1208 -1136.77 GPRESSAVG: 1550700 660.746 58.2282 128.969 83.8319 538.756 101.86 131.901 68.9816 -1131.41 ENERGY: 1550700 6329.2308 12238.9032 4964.7696 250.4768 -113366.7090 1139.5312 2.5149 0.0000 35123.6389 -53317.6436 307.7315 -88441.2825 -53136.9835 308.8048 -12050.5462 82.2487 453619.4054 20.9520 22.6987 SMD 1550800 -17.0835 -6.09307 -10.2721 0 -0 49.3805 PRESSURE: 1550800 -11377.1 -2.06193 147.142 -2.06193 -11511.5 18.8239 148.496 13.9999 -13254.6 GPRESSURE: 1550800 813.564 -130.805 209.659 118.5 787.058 237.001 389.56 20.6132 -994.957 PRESSAVG: 1550800 662.04 102.959 100.155 102.959 482.826 -78.9635 102.647 -91.4822 -1216.04 GPRESSAVG: 1550800 664.432 92.302 93.2755 98.1468 488.832 -71.9178 101.089 -76.8882 -1209.8 ENERGY: 1550800 6327.2404 12150.3971 4944.3256 249.8415 -113594.7052 1200.8514 2.8045 0.0000 35379.4300 -53339.8146 309.9726 -88719.2446 -53159.3018 308.7587 -12047.7406 201.8882 453592.6143 -23.7250 -18.8449 SMD 1550900 -17.2373 -6.0041 -10.6099 0 -0 166.369 PRESSURE: 1550900 -11833 255.075 -23.1473 255.075 -12094.4 -241.311 -24.109 -255.325 -13982.1 GPRESSURE: 1550900 479.682 108.739 22.624 131.796 143.124 0.116746 36.8864 38.8149 -1805.98 PRESSAVG: 1550900 721.448 -34.5479 231.898 -34.5479 594.846 -116.875 235.498 -128.232 -1283.73 GPRESSAVG: 1550900 713.825 -35.8911 237.736 -22.9637 601.135 -116.774 240.286 -142.827 -1291.72 ENERGY: 1550900 6481.6690 12157.8017 4988.3620 229.6731 -113545.4636 1145.1886 1.6467 0.0000 35254.4942 -53286.6284 308.8780 -88541.1226 -53109.2633 308.6509 -12636.5025 -394.3899 453419.9479 10.8536 7.7453 SMD 1551000 -16.6588 -6.41367 -10.3487 0 -0 75.2735 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1551000 -11928.4 210.835 572.585 210.835 -11758.3 -208.178 577.467 -214.923 -14224.3 GPRESSURE: 1551000 600.755 198.358 264.445 129.621 656.016 -130.095 258.458 -26.6647 -1863.68 PRESSAVG: 1551000 593.286 34.5535 213.276 34.5535 633.109 -15.5692 217.078 -24.1264 -1169.59 GPRESSAVG: 1551000 601.604 48.9591 210.903 21.2094 625.997 -30.9025 218.259 -15.7717 -1173.55 TIMING: 1551000 CPU: 6687.21, 0.0228944/step Wall: 6687.21, 0.0228944/step, 36.3003 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1551000 6318.2768 12209.6315 4983.7979 236.5606 -113192.9886 891.2479 1.3157 0.0000 35259.9985 -53292.1598 308.9262 -88552.1582 -53102.1484 309.0261 -12637.0026 -202.3043 454317.2380 18.9359 18.0168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1551000 WRITING COORDINATES TO DCD FILE AT STEP 1551000 WRITING COORDINATES TO RESTART FILE AT STEP 1551000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1551000 FINISHED WRITING RESTART VELOCITIES SMD 1551100 -16.4027 -6.672 -10.0964 0 0 -12.6976 PRESSURE: 1551100 -11963.9 129.025 407.602 129.025 -12304.5 -251.423 413.07 -250.768 -14161.3 GPRESSURE: 1551100 425.57 96.9688 180.57 -69.1408 355.713 2.6819 121.186 91.9856 -1854.13 PRESSAVG: 1551100 666.931 14.9182 212.281 14.9182 747.468 -101.689 217.288 -106.177 -1414.4 GPRESSAVG: 1551100 668.688 5.39567 203.979 17.7056 747.999 -87.0477 204.391 -114.925 -1415.49 ENERGY: 1551100 6303.3203 12203.9712 4939.0656 253.9202 -113455.9878 1077.5971 1.2246 0.0000 35297.4533 -53379.4355 309.2543 -88676.8888 -53183.2598 308.6186 -12809.9162 -357.6171 453984.8101 0.0006 0.3987 SMD 1551200 -16.3146 -6.9381 -9.91129 0 0 -77.3669 PRESSURE: 1551200 -11273.8 106.23 135.302 106.23 -11086.3 -203.368 138.772 -207.134 -12685.9 GPRESSURE: 1551200 1236.28 194.057 -35.906 108.498 1180.36 -132.682 84.4911 -112.937 -821.524 PRESSAVG: 1551200 675.939 37.7531 122.046 37.7531 470.096 -23.4489 125.485 -28.1629 -1203.8 GPRESSAVG: 1551200 671.469 47.5348 133.267 33.4976 464.081 -32.8416 126.627 -33.4838 -1211.42 ENERGY: 1551200 6366.7479 12164.5166 4936.8083 247.7199 -113314.9750 1171.6726 1.0786 0.0000 35067.5572 -53358.8740 307.2401 -88426.4312 -53174.8546 307.8320 -11682.0192 531.7037 453370.5708 -19.2564 -25.2895 LDB: ============= START OF LOAD BALANCING ============== 6699.41 LDB: ============== END OF LOAD BALANCING =============== 6699.42 SMD 1551300 -16.7092 -6.87361 -9.8445 0 0 -100.919 PRESSURE: 1551300 -11660.4 109.988 177.315 109.988 -11539.3 -341.443 184.017 -353.844 -13824.5 GPRESSURE: 1551300 495.276 25.1423 200.815 142.141 392.395 -172.174 208.453 -308.597 -1637.72 PRESSAVG: 1551300 614.784 34.7676 91.9803 34.7676 687.325 -105.439 96.3308 -114.972 -1215.76 GPRESSAVG: 1551300 615.067 13.3981 90.6293 31.0047 694.333 -98.9391 96.5102 -107.296 -1211.24 ENERGY: 1551300 6378.8189 12312.3483 4925.2022 242.1123 -113118.6110 919.5042 1.2899 0.0000 34925.3819 -53413.9533 305.9945 -88339.3352 -53226.9716 308.3535 -12341.4083 -250.0153 454273.8595 28.7812 32.7204 LDB: ============= START OF LOAD BALANCING ============== 6701.72 LDB: TIME 6701.73 LOAD: AVG 1.50331 MAX 1.53914 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22335 LDB: TIME 6701.73 LOAD: AVG 1.50331 MAX 1.53914 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22335 LDB: ============== END OF LOAD BALANCING =============== 6701.73 SMD 1551400 -16.733 -6.6389 -9.89337 0 0 -84.2901 PRESSURE: 1551400 -11435.6 -149.389 462.076 -149.389 -11216.7 40.0011 475.378 26.3351 -13340.6 GPRESSURE: 1551400 838.501 40.1532 202.239 -80.0889 728.093 83.4194 446.921 -59.5473 -1299.55 PRESSAVG: 1551400 661.845 -26.4271 133.948 -26.4271 583.741 -11.8898 141.897 -25.8632 -1270.65 GPRESSAVG: 1551400 658.621 -11.1235 129.968 -15.7665 571.997 -16.7028 140.785 -23.3064 -1262.18 ENERGY: 1551400 6356.7857 12164.0204 4957.5103 244.7913 -113254.0905 993.6022 1.8427 0.0000 35152.3935 -53383.1443 307.9834 -88535.5378 -53196.0983 308.2722 -11997.6464 89.0132 453803.7599 -8.3540 -10.5215 SMD 1551500 -16.5507 -6.35102 -10.1422 0 -0 1.797 PRESSURE: 1551500 -11232.2 -178.97 131.805 -178.97 -11117.1 -211.116 142.237 -225.823 -12896.4 GPRESSURE: 1551500 838.609 66.2692 72.968 114.182 895.033 -82.1443 49.7359 -286.578 -1179.22 PRESSAVG: 1551500 668.43 -23.2977 155.441 -23.2977 617.441 -0.556396 168.925 -14.9455 -1260.19 GPRESSAVG: 1551500 666.667 -16.6185 152.4 -29.6536 632.905 -1.78058 167.674 -12.8106 -1271.09 ENERGY: 1551500 6361.9002 12083.4105 4944.5624 238.5641 -113352.5233 1117.7686 3.1404 0.0000 35137.2467 -53465.9304 307.8507 -88603.1772 -53276.4953 307.7054 -11748.5573 184.8060 453328.9319 8.5596 9.4936 SMD 1551600 -16.5018 -6.253 -10.3596 0 -0 76.9658 PRESSURE: 1551600 -11737.1 -97.9527 238.972 -97.9527 -11816.9 -101.78 240.64 -115.518 -13217.1 GPRESSURE: 1551600 309.874 19.3425 187.321 5.44079 131.679 -22.4676 161.094 -387.885 -1352.07 PRESSAVG: 1551600 666.197 -6.26786 146.846 -6.26786 592.181 -111.031 154.514 -123.741 -1287.33 GPRESSAVG: 1551600 671.505 -16.9403 153.322 4.71579 590.512 -103.411 165.355 -136.221 -1281.22 ENERGY: 1551600 6344.5277 12143.3603 5054.8402 243.6673 -113050.1001 843.9999 3.3421 0.0000 34980.1479 -53436.2148 306.4743 -88416.3626 -53248.7067 307.4256 -12257.0467 -303.5059 453652.4792 -9.6514 -6.4022 SMD 1551700 -16.4222 -6.40407 -10.0681 0 0 -24.6433 PRESSURE: 1551700 -11837.7 143.55 263.457 143.55 -11769.5 -159.726 270.116 -163.09 -13601.6 GPRESSURE: 1551700 649.06 137.212 8.90137 237.404 509.188 -8.55669 19.5183 -102.139 -1334.27 PRESSAVG: 1551700 589.407 -69.8783 91.1962 -69.8783 538.173 -77.4232 94.3475 -86.6062 -1224.12 GPRESSAVG: 1551700 598.466 -70.4038 87.234 -77.0079 533.39 -79.983 90.7754 -74.9097 -1218.49 ENERGY: 1551700 6342.8536 12128.3212 4959.7873 241.9345 -113406.7360 1034.1562 3.7769 0.0000 35274.0683 -53421.8382 309.0494 -88695.9064 -53235.9384 307.7167 -12402.9123 -58.6755 453063.4797 -32.1794 -28.8780 SMD 1551800 -16.5831 -6.73249 -10.3187 0 -0 62.0915 PRESSURE: 1551800 -12329.6 -432.421 194.125 -432.421 -11900.9 -162.996 199.3 -173.295 -13792.2 GPRESSURE: 1551800 193.841 -172.11 53.3532 -347.231 365.981 -7.09217 -94.0957 264.386 -1465.18 PRESSAVG: 1551800 577.938 -79.5144 105.82 -79.5144 538.757 -39.839 111.542 -47.4509 -1065.54 GPRESSAVG: 1551800 573.221 -72.7664 91.8369 -80.1705 537.063 -38.2405 128.418 -45.9482 -1066.09 ENERGY: 1551800 6323.0636 12051.2881 5068.9875 238.2336 -113066.9656 895.2833 2.5102 0.0000 34973.1478 -53514.4514 306.4130 -88487.5992 -53318.5321 308.2703 -12674.2389 -301.7871 453336.1386 17.0509 14.7304 SMD 1551900 -16.8405 -6.26913 -10.7485 0 -0 211.045 PRESSURE: 1551900 -11740.1 110.746 57.5101 110.746 -11365.2 -30.3534 51.6772 -43.3019 -13898.9 GPRESSURE: 1551900 595.292 143.087 -189.721 304.128 976.812 -26.7794 -71.5861 -94.3926 -1422.09 PRESSAVG: 1551900 585.247 -39.2049 -34.6496 -39.2049 627.175 -60.9956 -31.8468 -74.191 -1192.32 GPRESSAVG: 1551900 579.77 -42.986 -13.5043 -38.3576 631.795 -73.2197 -47.3992 -71.3741 -1192.25 ENERGY: 1551900 6374.6549 12087.5591 4963.4169 251.5094 -113359.4421 1173.2983 1.8142 0.0000 34981.8303 -53525.3589 306.4890 -88507.1892 -53342.4171 306.9945 -12334.7340 50.0050 453101.6932 6.6998 6.4382 SMD 1552000 -16.7359 -6.30452 -10.5834 0 -0 153.333 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1552000 -11478.7 -151.765 27.4124 -151.765 -11697.8 -40.4951 26.5991 -55.5865 -13500.4 GPRESSURE: 1552000 842.876 -144.004 17.5087 -189.029 862.789 10.835 17.4239 31.9027 -1228.42 PRESSAVG: 1552000 558.375 -95.0574 68.4042 -95.0574 710.233 -53.2152 66.6132 -68.7685 -1185.58 GPRESSAVG: 1552000 564.176 -105.462 66.8434 -87.1931 706.271 -42.8577 68.6288 -73.6827 -1191.75 TIMING: 1552000 CPU: 6710.18, 0.0229718/step Wall: 6710.18, 0.0229718/step, 36.4167 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1552000 6326.9627 12016.1453 4965.7628 249.1516 -113415.5285 1203.9562 1.8616 0.0000 35129.5544 -53522.1339 307.7833 -88651.6883 -53333.2332 307.2809 -12225.6437 159.0803 454209.7806 27.6754 26.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1552000 WRITING COORDINATES TO DCD FILE AT STEP 1552000 WRITING COORDINATES TO RESTART FILE AT STEP 1552000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1552000 FINISHED WRITING RESTART VELOCITIES SMD 1552100 -16.4024 -6.55999 -10.3485 0 -0 71.375 PRESSURE: 1552100 -11774.4 10.806 -148.555 10.806 -11426.6 63.8298 -142.536 60.0155 -13595.8 GPRESSURE: 1552100 468.34 3.88942 -3.51547 -96.2339 487.342 211.442 -62.2732 123.452 -1298.97 PRESSAVG: 1552100 560.464 -91.0791 58.1603 -91.0791 656.861 -28.2247 62.1287 -38.69 -1336.78 GPRESSAVG: 1552100 553.197 -75.731 47.4225 -101.915 662.123 -27.2573 66.3269 -50.9368 -1345.13 ENERGY: 1552100 6379.7024 12080.0718 5015.2028 247.3286 -113130.5622 1051.9312 1.1118 0.0000 34966.2797 -53388.9339 306.3528 -88355.2136 -53208.5963 307.4773 -12265.5809 -114.4290 453445.6552 -39.8193 -43.2689 SMD 1552200 -16.0682 -6.53982 -10.2642 0 -0 41.7731 PRESSURE: 1552200 -11714.1 -94.081 249.583 -94.081 -10926.8 -443.501 250.305 -451.603 -13320.8 GPRESSURE: 1552200 658.249 -16.6275 263.541 -12.9436 1103.14 -16.1251 116.642 -110.257 -923.929 PRESSAVG: 1552200 537.63 -130.168 34.6985 -130.168 723.356 -130.873 39.4505 -136.95 -1279.56 GPRESSAVG: 1552200 543.3 -135.542 41.3141 -127.034 714.894 -127.702 38.0667 -123.551 -1266.2 ENERGY: 1552200 6424.4001 12099.7857 4949.0085 254.2933 -113503.4998 1137.0590 1.5647 0.0000 35287.7876 -53349.6009 309.1696 -88637.3885 -53166.9421 308.1842 -11987.2306 279.1547 453847.3677 -6.1901 -2.6700 SMD 1552300 -16.2 -6.91167 -10.2036 0 -0 20.357 PRESSURE: 1552300 -11388.5 86.1631 52.7881 86.1631 -11822.6 -387.158 62.3914 -387.072 -13430.6 GPRESSURE: 1552300 626.852 154.747 -82.0365 -34.5495 646.244 -202.076 93.369 -80.6008 -1194.86 PRESSAVG: 1552300 639.188 -97.2509 134.612 -97.2509 622.443 -160.538 140.152 -163.684 -1291.95 GPRESSAVG: 1552300 637.113 -95.4171 129.063 -97.9247 626.409 -173.087 138.689 -161.216 -1291.96 ENERGY: 1552300 6359.8256 12149.4712 4930.6154 262.7264 -113285.4274 1014.8707 2.0074 0.0000 35188.2280 -53377.6827 308.2974 -88565.9107 -53189.6183 308.9697 -12213.9168 26.0798 455438.3616 -10.1049 -9.4787 SMD 1552400 -16.5349 -6.54767 -9.49136 0 0 -227.42 PRESSURE: 1552400 -11968.9 -331.321 267.25 -331.321 -11985.5 -412.82 280.774 -424.73 -13539.5 GPRESSURE: 1552400 513.402 -299.786 252.806 -442.077 543.809 -273.459 133.352 -147.057 -1514.09 PRESSAVG: 1552400 636.444 -55.1347 55.6229 -55.1347 534.54 -129.877 66.8229 -137.47 -1244.27 GPRESSAVG: 1552400 637.777 -51.0871 55.2348 -58.8872 534.694 -124.438 65.8773 -147.002 -1248.97 ENERGY: 1552400 6347.6162 12292.9618 4922.7886 253.4645 -113134.4017 972.4962 2.9724 0.0000 34917.6571 -53424.4449 305.9268 -88342.1019 -53243.1166 307.8283 -12497.9738 -152.2914 456037.1946 -24.4305 -25.4991 SMD 1552500 -16.5372 -6.68025 -9.70086 0 0 -154.988 PRESSURE: 1552500 -12295.4 106.098 156.331 106.098 -12235.3 -560.947 171.305 -574.039 -13642.4 GPRESSURE: 1552500 477.017 102.75 148.492 -83.0687 476.168 -403.628 136.404 -241.767 -1221 PRESSAVG: 1552500 728.386 -43.8061 69.9087 -43.8061 616.471 -124.466 83.9178 -137.051 -1351.33 GPRESSAVG: 1552500 715.239 -46.1104 73.3154 -34.1158 623.558 -122.805 77.7524 -128.822 -1351.23 ENERGY: 1552500 6325.0632 12182.4902 4937.6004 258.4190 -113550.9208 1205.3451 2.5363 0.0000 35217.1223 -53422.3443 308.5505 -88639.4666 -53233.6281 307.2821 -12724.3689 -89.2709 454823.1657 -2.1585 -4.1453 SMD 1552600 -16.1137 -6.63782 -10.1251 0 0 -7.95817 PRESSURE: 1552600 -11512.3 -78.699 372.779 -78.699 -11505 -263.73 385.889 -274.358 -13090.4 GPRESSURE: 1552600 819.076 248.766 12.2775 -165.808 634.949 -183.844 216.898 -83.7314 -918.148 PRESSAVG: 1552600 513.116 -38.2522 111.572 -38.2522 540.031 -139.223 125.502 -151.321 -1183.52 GPRESSAVG: 1552600 514.632 -44.0926 104.746 -34.7802 520.379 -135.375 136.288 -158.694 -1184.13 ENERGY: 1552600 6341.6019 12187.5986 4922.0397 270.2974 -113308.2927 1108.7765 2.1342 0.0000 35109.1845 -53366.6599 307.6048 -88475.8444 -53183.1139 308.3392 -12035.8972 178.6254 455258.3272 -43.4589 -49.7056 SMD 1552700 -15.9892 -6.30971 -10.3239 0 -0 60.7452 PRESSURE: 1552700 -12138.9 90.3611 203.894 90.3611 -11349.2 -185.45 212.702 -179.794 -13155.9 GPRESSURE: 1552700 48.056 -44.9262 74.8746 -76.5049 596.116 118.753 4.80669 62.873 -1171.38 PRESSAVG: 1552700 579.101 -10.7258 199.311 -10.7258 646.735 -118.831 209.148 -120.091 -1113.14 GPRESSAVG: 1552700 576.539 -18.2723 215.457 -26.3351 656.633 -116.485 204.182 -118.348 -1119.19 ENERGY: 1552700 6392.6519 12292.7885 4938.4941 268.1380 -113628.9883 1134.7977 3.2481 0.0000 35145.2182 -53453.6517 307.9205 -88598.8699 -53268.7771 308.0110 -12214.6801 -175.7352 454830.6496 37.5655 37.9950 SMD 1552800 -15.8557 -6.46155 -10.5061 0 -0 123.691 PRESSURE: 1552800 -11048.8 -38.3853 52.1983 -38.3853 -11343.6 -230.948 63.0216 -227.536 -13350.3 GPRESSURE: 1552800 804.17 -237.305 53.287 -73.9578 454.239 -47.1462 36.9836 -128.183 -1380.45 PRESSAVG: 1552800 547.375 36.9605 130.558 36.9605 668.079 -24.8709 143.01 -24.2641 -1224.84 GPRESSAVG: 1552800 549.289 39.7434 119.912 46.3557 669.386 -46.6828 146.203 -16.0978 -1214.7 ENERGY: 1552800 6259.9585 12271.9603 4950.0087 250.0070 -113572.4139 1184.0121 3.6279 0.0000 35311.4308 -53341.4087 309.3768 -88652.8394 -53158.2191 308.2808 -11914.2530 -40.6821 454128.7942 -3.1277 1.3252 SMD 1552900 -16.3523 -6.67313 -10.5221 0 -0 128.924 PRESSURE: 1552900 -11674.7 62.4252 -10.6731 62.4252 -11377.5 227.368 3.46402 227.872 -13729.9 GPRESSURE: 1552900 416.907 -15.5685 6.61662 -42.4462 485.966 226.932 166.258 208.13 -1550.89 PRESSAVG: 1552900 502.773 56.1869 99.9376 56.1869 717.295 44.1405 113.799 48.7195 -1243.98 GPRESSAVG: 1552900 509.313 65.0838 99.1427 56.4292 725.957 53.2704 118.944 37.3111 -1249.81 ENERGY: 1552900 6351.4015 12277.1954 4964.7484 243.9314 -113241.2794 1069.5424 4.3362 0.0000 34946.8282 -53383.2959 306.1824 -88330.1241 -53197.0254 308.2095 -12260.6845 -216.0050 454680.4082 -7.9710 -4.8481 SMD 1553000 -16.9968 -6.46082 -10.0679 0 0 -29.2012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1553000 -11900.7 95.8381 172.636 95.8381 -11519.8 211.217 191.795 199.592 -13530.2 GPRESSURE: 1553000 549.73 196.515 84.8281 -8.32018 916.855 211.405 85.2567 30.7043 -1112.49 PRESSAVG: 1553000 595.322 6.99035 171.496 6.99035 787.891 64.4058 188.259 63.9152 -1383.9 GPRESSAVG: 1553000 599.733 2.11377 171.894 3.94561 786.219 63.6689 181.923 62.1251 -1376.27 TIMING: 1553000 CPU: 6733.07, 0.0228924/step Wall: 6733.07, 0.0228924/step, 36.2845 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1553000 6328.0705 12212.8698 5017.1959 225.7830 -113524.1225 1415.0448 3.9967 0.0000 35092.8824 -53228.2794 307.4620 -88321.1618 -53049.1109 308.2433 -12316.9224 118.0301 453093.5640 -0.2290 3.2273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1553000 WRITING COORDINATES TO DCD FILE AT STEP 1553000 WRITING COORDINATES TO RESTART FILE AT STEP 1553000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1553000 FINISHED WRITING RESTART VELOCITIES SMD 1553100 -16.7236 -6.82747 -9.5388 0 0 -213.371 PRESSURE: 1553100 -11568.6 -147.609 347.945 -147.609 -11804 272.676 370.659 252.5 -13675.2 GPRESSURE: 1553100 864.129 5.61004 250.139 -115.8 663.092 119.127 279.358 113.702 -1182.87 PRESSAVG: 1553100 501.167 58.1056 140.842 58.1056 699.928 61.554 164.257 45.8796 -1271.54 GPRESSAVG: 1553100 499.494 56.6739 140.556 53.6636 701.007 76.2062 162.911 59.535 -1277.19 ENERGY: 1553100 6346.9189 12178.7642 5023.9786 256.6986 -113571.8056 1329.8844 3.1735 0.0000 35185.1899 -53247.1975 308.2708 -88432.3874 -53061.1106 308.6191 -12349.2850 114.7830 453975.0660 -23.4832 -25.5642 SMD 1553200 -16.1686 -6.97423 -9.72181 0 0 -150.141 PRESSURE: 1553200 -11372.9 -25.4421 314.16 -25.4421 -11252.6 238.804 334.431 212.684 -13040.7 GPRESSURE: 1553200 1090.09 67.0428 117.133 -43.8629 1123.54 216.52 206.091 -57.61 -424.198 PRESSAVG: 1553200 613.119 25.4856 131.644 25.4856 572.805 125.435 153.178 100.544 -1214.39 GPRESSAVG: 1553200 613.249 35.0255 133.322 29.5578 564.117 108.804 153.758 98.0505 -1216.58 ENERGY: 1553200 6261.4781 12181.7255 4968.2070 245.1995 -113390.6417 1165.2730 4.6213 0.0000 35220.9772 -53343.1603 308.5843 -88564.1375 -53163.3864 308.0582 -11888.7440 596.4778 453184.3585 -9.4877 -13.0702 SMD 1553300 -15.9709 -6.82683 -10.3018 0 -0 50.9912 PRESSURE: 1553300 -12061 140.481 245.352 140.481 -12460.7 312.584 255.416 291.11 -13709.9 GPRESSURE: 1553300 415.063 114.402 135.042 223.9 -11.569 139.193 244.833 320.798 -1492.61 PRESSAVG: 1553300 648.297 -5.21669 111.134 -5.21669 581.655 146.523 124.467 126.014 -1184.91 GPRESSAVG: 1553300 649.233 -11.8787 119.924 -4.77227 577.709 154.669 119.804 119.899 -1185.93 ENERGY: 1553300 6296.1088 12329.2360 4968.3211 249.5146 -113621.6806 1209.5289 3.7709 0.0000 35213.2558 -53351.9444 308.5166 -88565.2002 -53164.8235 308.1378 -12743.8792 -363.0372 453988.0365 15.0127 13.6692 SMD 1553400 -16.775 -6.65166 -10.5881 0 -0 150.102 PRESSURE: 1553400 -11527.4 -86.7979 143.802 -86.7979 -10808.4 -31.0962 153.727 -44.7993 -13086.3 GPRESSURE: 1553400 665.86 -102.821 71.1444 -65.1979 1127.74 -105.173 76.6629 -269.379 -946.585 PRESSAVG: 1553400 559.697 161.651 92.274 161.651 646.86 120.821 101.716 102.183 -1145.68 GPRESSAVG: 1553400 558.816 150.718 73.8442 159.972 642.503 125.431 117.335 102.904 -1144.03 ENERGY: 1553400 6205.0711 12351.5151 4966.0563 259.3954 -113558.8867 1282.0783 2.3465 0.0000 35110.0143 -53382.4096 307.6121 -88492.4239 -53196.3452 308.5403 -11807.3394 282.3374 454482.6418 20.2913 19.0958 SMD 1553500 -16.7629 -6.9053 -10.2527 0 -0 33.236 PRESSURE: 1553500 -11470.5 87.3568 31.93 87.3568 -11060.3 180.084 41.7079 166.532 -13200.6 GPRESSURE: 1553500 792.965 123.728 -4.2104 93.173 834.342 175.366 -76.133 -75.628 -985.224 PRESSAVG: 1553500 597.415 28.7654 3.20514 28.7654 631.096 9.24567 12.9875 -4.86137 -1238.88 GPRESSAVG: 1553500 594.719 41.6639 14.7455 37.1525 636.298 -1.99811 8.88802 2.34695 -1237.77 ENERGY: 1553500 6307.6195 12270.5623 4988.5405 230.3168 -113723.0642 1343.3613 2.4863 0.0000 35151.7958 -53428.3816 307.9782 -88580.1774 -53237.0196 308.3405 -11910.4738 214.0276 453642.7901 -3.4562 -2.2499 SMD 1553600 -15.6719 -7.02096 -10.0828 0 0 -26.1345 PRESSURE: 1553600 -11530.9 -385.852 -167.833 -385.852 -11819.2 -312.785 -153.024 -331.471 -13785.5 GPRESSURE: 1553600 577.915 -163.663 -128.507 -231.127 395.232 -244.079 -141.737 -256.218 -1626.01 PRESSAVG: 1553600 637.894 -77.0373 93.0007 -77.0373 628.029 126.868 104.12 112.253 -1365.42 GPRESSAVG: 1553600 632.803 -73.0691 104.556 -81.8541 637.785 128.776 91.2617 94.1912 -1363.62 ENERGY: 1553600 6357.1719 12241.5347 4957.7177 249.6679 -113221.6231 990.4946 3.0839 0.0000 35125.0707 -53296.8818 307.7440 -88421.9525 -53115.8779 308.1833 -12378.5188 -217.6207 454781.5308 -33.1661 -31.0096 SMD 1553700 -15.5837 -6.7344 -10.0411 0 0 -40.9406 PRESSURE: 1553700 -11674.8 261.87 55.2462 261.87 -11754.8 -42.1401 68.1271 -55.1833 -13177.1 GPRESSURE: 1553700 612.571 247.597 106.722 285.489 607.129 -90.5578 143.429 -102.508 -1047.66 PRESSAVG: 1553700 819.308 -10.0891 76.885 -10.0891 593.31 46.0683 89.1304 29.7461 -1314.62 GPRESSAVG: 1553700 831.791 -5.08283 68.9694 -21.7232 588.843 50.8452 98.1135 37.1858 -1304.85 ENERGY: 1553700 6330.5048 12412.6538 4921.5001 265.9254 -113825.0249 1275.1128 3.0190 0.0000 35332.4980 -53283.8109 309.5614 -88616.3089 -53096.7811 309.0942 -12202.2583 57.3468 453040.2628 32.6667 38.5942 SMD 1553800 -16.1037 -7.08916 -10.2014 0 -0 14.3941 PRESSURE: 1553800 -11772.9 -249.611 52.4342 -249.611 -12130.4 -456.822 66.4222 -473.205 -13441.3 GPRESSURE: 1553800 505.568 16.5213 -31.5479 -10.2907 238.917 -362.35 147.518 -247.441 -1336.63 PRESSAVG: 1553800 637.121 -38.6263 92.3745 -38.6263 608.491 106.863 107.227 95.6341 -1249.51 GPRESSAVG: 1553800 628.659 -40.977 91.3691 -35.0781 613.516 109.594 95.044 95.5989 -1259.15 ENERGY: 1553800 6360.3048 12310.6493 4946.2220 229.5463 -113403.2560 986.9814 3.7415 0.0000 35162.9976 -53402.8130 308.0763 -88565.8106 -53221.0684 308.6667 -12448.2185 -197.3812 454936.3181 -1.3006 -5.6597 SMD 1553900 -16.2518 -7.06985 -10.0671 0 0 -32.603 PRESSURE: 1553900 -12046.5 -275.16 -149.658 -275.16 -11942.4 80.8904 -132.161 69.1084 -13620.5 GPRESSURE: 1553900 520.296 -236.406 -134.589 -62.8118 503.416 -163.972 -40.1185 203.522 -1071.39 PRESSAVG: 1553900 640.269 -69.0076 79.6369 -69.0076 596.448 47.752 94.1979 33.6274 -1220.03 GPRESSAVG: 1553900 641.508 -69.8058 75.4977 -69.2266 595.366 41.544 102.788 36.1998 -1217.85 ENERGY: 1553900 6287.7205 12138.1011 4993.2515 242.5526 -113280.2137 1041.2884 2.6574 0.0000 35342.1773 -53232.4650 309.6462 -88574.6423 -53048.0809 308.3145 -12536.4639 -15.8932 454493.5188 5.5639 6.3424 SMD 1554000 -16.2191 -7.46088 -10.2687 0 -0 37.0784 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1554000 -11477.3 -24.4614 116.907 -24.4614 -11449.9 276.502 134.805 260.336 -14122 GPRESSURE: 1554000 634.678 129.643 104.108 -53.0322 546.119 156.347 235.754 185.619 -1789.94 PRESSAVG: 1554000 534.788 -61.693 119.499 -61.693 634.712 68.0664 136.057 50.8983 -1247.32 GPRESSAVG: 1554000 536.172 -62.9107 116.537 -53.263 627.644 64.913 140.977 43.5295 -1250.33 TIMING: 1554000 CPU: 6756.07, 0.0229998/step Wall: 6756.07, 0.0229998/step, 36.4482 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1554000 6379.1994 12280.7770 4950.2010 250.5513 -113372.8498 1099.2551 2.1665 0.0000 35066.1412 -53344.5584 307.2277 -88410.6995 -53160.1741 308.8107 -12349.7475 -203.0484 454680.8927 -25.9401 -28.8395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1554000 WRITING COORDINATES TO DCD FILE AT STEP 1554000 WRITING COORDINATES TO RESTART FILE AT STEP 1554000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1554000 FINISHED WRITING RESTART VELOCITIES SMD 1554100 -15.8706 -7.44425 -10.3085 0 -0 50.5527 PRESSURE: 1554100 -11519.6 -102.962 448.139 -102.962 -11269.9 287.859 461.399 276.083 -13584.4 GPRESSURE: 1554100 624.996 -80.2508 182.621 -42.0685 826.407 162.323 296.089 173.981 -1386.62 PRESSAVG: 1554100 614.885 18.3889 177.607 18.3889 697.357 159.521 193.995 145.971 -1298.24 GPRESSAVG: 1554100 607.458 5.27847 177.614 4.87962 690.879 158.342 194.548 157.129 -1295.18 ENERGY: 1554100 6306.4228 12220.0415 4953.8293 247.2051 -113270.8238 1123.3239 2.5963 0.0000 35117.4179 -53299.9870 307.6770 -88417.4049 -53116.9230 308.2898 -12124.6451 21.5934 453928.5485 4.6672 1.0509 SMD 1554200 -15.8169 -7.15895 -10.1802 0 -0 5.62202 PRESSURE: 1554200 -12186 -352.366 225.916 -352.366 -11992.3 276.91 240.205 268.067 -13727 GPRESSURE: 1554200 341.044 -34.8719 380.846 -161.246 402.856 112.411 248.093 23.5746 -1668.09 PRESSAVG: 1554200 603.561 -48.8114 238.285 -48.8114 587.707 184.435 252.46 175.861 -1289.93 GPRESSAVG: 1554200 609.763 -37.3882 252.284 -37.2411 597.621 186.518 235.313 169.966 -1296.07 ENERGY: 1554200 6321.5439 12330.0030 4949.8088 256.1311 -113175.0607 865.7787 1.6177 0.0000 35142.4643 -53307.7133 307.8964 -88450.1775 -53121.0005 308.7273 -12635.0926 -308.0643 455167.7299 -32.8874 -29.5615 SMD 1554300 -16.4463 -6.76175 -10.3873 0 -0 77.2107 PRESSURE: 1554300 -11083.3 -12.2334 326.951 -12.2334 -11978.7 238.436 335.939 219.932 -13414.4 GPRESSURE: 1554300 1010.02 22.5073 353.36 127.361 677.53 153.842 206.906 259.49 -1138.54 PRESSAVG: 1554300 748.269 -58.1649 164.733 -58.1649 600.165 145.543 176.285 130.211 -1348.9 GPRESSAVG: 1554300 748.399 -52.673 167.768 -56.1228 603.315 150.37 184.128 129.497 -1349.34 ENERGY: 1554300 6351.5007 12220.5125 5021.8072 258.4676 -113387.7626 1115.9810 2.4815 0.0000 35173.7284 -53243.2838 308.1703 -88417.0122 -53058.5215 308.8714 -12158.8206 183.0041 454165.9223 -0.1544 0.7902 SMD 1554400 -16.6987 -6.17022 -10.522 0 -0 123.662 PRESSURE: 1554400 -11136.6 -269.966 259.554 -269.966 -11935.7 221.146 264.563 212.357 -13001.9 GPRESSURE: 1554400 902.822 -184.839 146.002 -183.488 382.399 157.645 37.2805 226.13 -920.937 PRESSAVG: 1554400 671.465 46.0843 146.532 46.0843 561.138 118.006 153.871 103.533 -1267.6 GPRESSAVG: 1554400 658.284 38.5293 129.833 38.5084 565.772 109.624 161.227 104.238 -1266.19 ENERGY: 1554400 6291.9890 12287.3209 5035.8835 251.4519 -113378.7573 1211.2088 1.7448 0.0000 35203.0398 -53096.1185 308.4271 -88299.1583 -52911.0428 308.0226 -12024.7406 121.4282 454196.7530 -11.6655 -14.0455 SMD 1554500 -16.5481 -6.10057 -10.4406 0 -0 95.0454 PRESSURE: 1554500 -11690.3 -161.849 498.635 -161.849 -11999.9 36.9948 501.472 24.9852 -13212.6 GPRESSURE: 1554500 587.561 -96.4451 169.808 -258.825 367.81 8.63303 261.677 -103.811 -1235.17 PRESSAVG: 1554500 669.542 -22.1647 128.649 -22.1647 588.991 96.048 133.413 83.4671 -1235.47 GPRESSAVG: 1554500 689.625 -16.1901 134.38 -25.9252 584.14 108.192 129.873 82.4927 -1240.54 ENERGY: 1554500 6404.7129 12311.4244 4961.7153 267.8339 -113051.9970 987.6542 2.7027 0.0000 35049.4110 -53066.5426 307.0811 -88115.9535 -52889.6194 309.0529 -12300.9054 -93.2660 455470.4538 7.6880 11.0742 SMD 1554600 -16.3528 -6.56346 -10.1859 0 -0 6.2146 PRESSURE: 1554600 -11620.7 -184.486 -10.2915 -184.486 -12064.1 588.84 -1.36907 583.163 -13327.5 GPRESSURE: 1554600 464.685 -135.878 -52.9512 -95.409 401.053 236.032 81.4027 292.123 -1364.94 PRESSAVG: 1554600 595.702 -119.899 137.948 -119.899 527.048 116.967 143.25 108.208 -1042.42 GPRESSAVG: 1554600 584.05 -130.052 144.152 -114.661 518.573 111.979 141.106 113.325 -1039.41 ENERGY: 1554600 6402.6283 12252.0910 4980.6798 249.8044 -113178.7692 1158.6152 3.5020 0.0000 35181.6648 -52949.7837 308.2399 -88131.4485 -52764.1178 308.7296 -12337.4227 -166.4012 455523.9109 26.7782 21.0696 SMD 1554700 -16.3038 -6.91134 -9.90682 0 0 -91.0789 PRESSURE: 1554700 -11737.2 -139.302 -304.29 -139.302 -11568.1 447.738 -296.207 444.705 -12984.2 GPRESSURE: 1554700 436.729 -162.661 -59.0575 -123.223 573.2 142.071 -161.697 179.275 -1143.22 PRESSAVG: 1554700 595.742 -46.8244 74.4916 -46.8244 500.765 227.45 83.8198 222.471 -1081.69 GPRESSAVG: 1554700 594.945 -36.1408 81.2862 -34.8754 497 228.181 91.253 220.024 -1083.33 ENERGY: 1554700 6405.4761 12297.9227 4939.5181 250.3343 -113460.1119 1313.8650 2.8051 0.0000 35383.4768 -52866.7139 310.0080 -88250.1907 -52683.9568 309.5931 -12096.4939 -44.4299 456227.0077 4.9407 2.8721 SMD 1554800 -15.8231 -6.55175 -9.74816 0 0 -146.545 PRESSURE: 1554800 -11226 -153.965 -188.287 -153.965 -11341.6 416.877 -177.908 407.979 -12620.4 GPRESSURE: 1554800 693.002 -89.4013 18.8196 -342.284 596.327 118.566 -30.9344 257.522 -947.545 PRESSAVG: 1554800 627.745 -67.1009 86.4019 -67.1009 469.533 49.0301 93.8537 41.4677 -1180.67 GPRESSAVG: 1554800 634.47 -65.6877 69.6623 -74.9681 479.676 45.4976 85.9533 34.4548 -1176.91 ENERGY: 1554800 6322.1083 12283.4814 4963.3658 258.1732 -112924.5488 1096.8557 3.6209 0.0000 35076.4330 -52920.5106 307.3179 -87996.9435 -52742.2241 309.7517 -11729.3446 113.9282 457014.1166 -27.7960 -20.9221 SMD 1554900 -15.9565 -6.70033 -10.3984 0 -0 79.0082 PRESSURE: 1554900 -11559.9 -43.0259 -303.406 -43.0259 -12028.4 -92.8544 -301.938 -110.531 -13616.6 GPRESSURE: 1554900 398.659 121.026 52.2478 -119.71 74.4799 23.1311 -23.7477 -189.882 -1531.64 PRESSAVG: 1554900 519.464 -22.3542 153.66 -22.3542 538.903 79.0981 161.208 65.2002 -1126.35 GPRESSAVG: 1554900 521.361 -21.2891 159.623 -20.5866 535.355 84.1205 158.005 74.0976 -1119.64 ENERGY: 1554900 6457.9247 12226.3650 5020.9052 245.3571 -113226.0883 1227.2112 4.1568 0.0000 35228.9939 -52815.1744 308.6545 -88044.1683 -52637.5813 309.7291 -12401.6417 -352.8336 456210.3799 -22.6625 -20.9760 SMD 1555000 -15.985 -6.67822 -10.6325 0 -0 159.966 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1555000 -11528.3 -295.571 12.0045 -295.571 -11354.2 -94.5817 1.66271 -109.411 -12857 GPRESSURE: 1555000 969.023 -291.185 -64.9788 -412.696 873.317 -5.57371 -28.9102 -109.585 -771.473 PRESSAVG: 1555000 525.801 -89.6807 61.8822 -89.6807 634.721 110.513 54.3637 93.5217 -1063.25 GPRESSAVG: 1555000 525.211 -82.364 63.9042 -96.3846 634.622 110.422 64.2662 90.5463 -1068.93 TIMING: 1555000 CPU: 6778.96, 0.0228887/step Wall: 6778.96, 0.0228887/step, 36.2659 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1555000 6351.2050 12273.2312 4982.9213 257.9280 -113316.8741 1225.6302 4.2068 0.0000 35442.4176 -52779.3340 310.5244 -88221.7516 -52590.7461 309.9867 -11913.1774 356.9556 455080.9072 32.4247 30.3011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1555000 WRITING COORDINATES TO DCD FILE AT STEP 1555000 WRITING COORDINATES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART VELOCITIES SMD 1555100 -16.5638 -6.77863 -10.5964 0 -0 147.075 PRESSURE: 1555100 -12259.1 -60.529 39.0475 -60.529 -12044.7 247.58 37.0798 242.192 -14031.5 GPRESSURE: 1555100 239.701 19.4742 10.3944 -47.0094 248.716 441.967 -127.274 470.135 -1794.44 PRESSAVG: 1555100 556.246 -20.6848 -0.830221 -20.6848 588.745 139.945 -6.97116 130.172 -1126.75 GPRESSAVG: 1555100 561.689 -37.326 -10.5416 -22.2396 598.789 131.191 -6.57587 129.545 -1127.91 ENERGY: 1555100 6461.1753 12228.8112 4982.3729 230.1341 -113232.8068 1220.9427 4.6342 0.0000 35368.9747 -52735.7617 309.8810 -88104.7364 -52557.0886 310.2512 -12778.4470 -435.3421 456299.8925 6.0786 10.8546 SMD 1555200 -16.7928 -6.63028 -9.97978 0 0 -67.4723 PRESSURE: 1555200 -11681.2 -244.327 -44.3056 -244.327 -11802.7 65.6433 -49.575 51.5778 -12714.9 GPRESSURE: 1555200 826.737 -152.989 -72.0364 -206.686 782.645 241.173 -61.0047 40.2776 -461.661 PRESSAVG: 1555200 533.895 -49.4065 37.1812 -49.4065 562.128 172.298 36.8176 162.898 -1072.13 GPRESSAVG: 1555200 530.939 -36.4672 47.2174 -40.7247 556.762 176.196 37.0346 157.832 -1070.46 ENERGY: 1555200 6317.7710 12180.6466 4950.0318 245.1853 -113647.2140 1425.0687 5.5128 0.0000 35663.0385 -52859.9593 312.4574 -88522.9978 -52669.2921 310.3185 -12066.2706 382.5737 455649.1994 7.9651 5.7459 LDB: ============= START OF LOAD BALANCING ============== 6791.14 LDB: ============== END OF LOAD BALANCING =============== 6791.14 SMD 1555300 -16.558 -6.43683 -10.0869 0 0 -30.605 PRESSURE: 1555300 -11980.9 178.61 42.6398 178.61 -11901.7 338.321 40.025 318.662 -13360.1 GPRESSURE: 1555300 760.523 249.539 14.3912 267.664 669.715 235.754 -18.2787 203.335 -1294.37 PRESSAVG: 1555300 648.524 -97.6943 140.66 -97.6943 644.81 107.789 136.95 91.858 -1304.94 GPRESSAVG: 1555300 633.025 -106.491 126.433 -101.45 649.305 116.105 127.858 94.3818 -1311.73 ENERGY: 1555300 6388.2318 12231.2046 5023.2669 234.1636 -113343.4168 1148.7519 3.9471 0.0000 35341.3578 -52972.4931 309.6390 -88313.8509 -52789.2866 310.6946 -12414.2637 45.2901 455224.3479 -3.8690 -9.8011 LDB: ============= START OF LOAD BALANCING ============== 6793.45 LDB: TIME 6793.45 LOAD: AVG 1.50407 MAX 1.54432 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22225 LDB: TIME 6793.45 LOAD: AVG 1.50407 MAX 1.54432 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22225 LDB: ============== END OF LOAD BALANCING =============== 6793.46 SMD 1555400 -16.3465 -6.6404 -10.6149 0 -0 152.465 PRESSURE: 1555400 -11094.9 -238.187 -363.694 -238.187 -11686.4 278.501 -371.126 257.99 -13173.4 GPRESSURE: 1555400 1194.41 -20.8822 -168.675 -151.841 815.536 32.8306 -40.6081 291.367 -921.693 PRESSAVG: 1555400 720.053 -82.9866 90.5632 -82.9866 482.93 143.353 85.4806 123.33 -1216.4 GPRESSAVG: 1555400 725.247 -86.9307 79.5662 -84.6706 478.884 141.26 94.7676 123.554 -1217.05 ENERGY: 1555400 6318.3552 12267.1404 4935.6143 244.8365 -113485.3128 1338.1925 4.4580 0.0000 35505.4166 -52871.2993 311.0764 -88376.7159 -52687.4173 310.0397 -11984.8781 362.7515 454525.2779 -4.4720 -4.3051 SMD 1555500 -16.0347 -6.62021 -10.4613 0 -0 98.763 PRESSURE: 1555500 -11759.4 -128.961 96.9314 -128.961 -12128.6 -169.096 91.0545 -197.533 -13573 GPRESSURE: 1555500 714.166 -134.967 371.244 -124.529 333.695 74.5383 343.689 -19.1562 -1368.3 PRESSAVG: 1555500 781.59 -87.9389 81.9795 -87.9389 447.533 108.89 73.2723 81.7288 -1258.35 GPRESSAVG: 1555500 782.391 -87.918 95.9907 -86.0484 440.729 103.455 75.0379 83.9181 -1254.62 ENERGY: 1555500 6296.1590 12428.5639 4957.1294 258.6480 -113314.3533 1037.4506 4.2051 0.0000 35445.3476 -52886.8497 310.5501 -88332.1973 -52695.8437 310.4364 -12486.9967 -106.8145 454850.1920 -9.7409 -10.5001 SMD 1555600 -16.1716 -6.86133 -10.1016 0 0 -26.537 PRESSURE: 1555600 -11736.8 -351.294 -277.761 -351.294 -12151.9 -67.1838 -285.425 -97.9963 -13432.2 GPRESSURE: 1555600 535.402 -179.396 -120.529 -321.204 93.5592 69.6062 -160.116 -18.4697 -1395.73 PRESSAVG: 1555600 758.134 -107.601 59.4748 -107.601 439.643 81.0655 54.2949 54.5165 -1231.07 GPRESSAVG: 1555600 763.28 -96.135 63.7147 -106.193 436.422 89.4561 47.8536 46.7845 -1220.86 ENERGY: 1555600 6448.5005 12292.3191 4949.9245 257.8817 -113180.5750 1016.3726 3.0977 0.0000 35220.5064 -52991.9726 308.5802 -88212.4790 -52814.0108 310.3827 -12440.2961 -255.5903 454287.3861 -11.0963 -7.0513 SMD 1555700 -15.826 -6.41178 -10.6148 0 -0 151.408 PRESSURE: 1555700 -11531.1 -208.358 -301.043 -208.358 -11891.6 74.6603 -307.964 51.0804 -13423.8 GPRESSURE: 1555700 409.865 -304.41 -319.184 -146.606 297.74 86.7594 -29.0029 -45.9459 -1240.54 PRESSAVG: 1555700 741.383 -126.414 43.8067 -126.414 534.778 7.71552 37.1805 -16.9752 -1161.05 GPRESSAVG: 1555700 733.457 -142.421 43.9955 -117.918 547.391 -5.36917 32.6919 -12.6319 -1164.47 ENERGY: 1555700 6412.7390 12491.9179 5000.6835 256.7356 -113198.6615 960.7599 1.8292 0.0000 35130.8230 -52943.1733 307.7944 -88073.9963 -52762.8880 310.3940 -12282.1409 -177.6445 454287.5440 38.3708 38.7923 SMD 1555800 -16.2228 -6.54108 -10.4841 0 -0 105.652 PRESSURE: 1555800 -11693.8 -314.819 -134.145 -314.819 -11911.8 226.602 -148.872 205.279 -13219.9 GPRESSURE: 1555800 604.358 -105.081 22.9188 -68.5092 487.198 280.091 -116.194 -47.5754 -1060.46 PRESSAVG: 1555800 547.641 -77.7265 29.5844 -77.7265 534.755 168.081 18.5935 147.077 -1236.42 GPRESSAVG: 1555800 556.096 -69.2739 33.4455 -96.3064 536.265 168.265 19.8412 142.712 -1242.66 ENERGY: 1555800 6398.9522 12277.8301 5013.6069 251.6489 -113232.7342 1113.4028 2.3720 0.0000 35156.2378 -53018.6835 308.0171 -88174.9213 -52839.8214 309.5322 -12275.1704 10.3666 455320.6420 -51.3417 -50.0998 SMD 1555900 -16.2485 -6.82045 -9.72825 0 0 -157.282 PRESSURE: 1555900 -11772.6 -409.255 -70.6668 -409.255 -12215.4 179.585 -84.5441 151.788 -13505.7 GPRESSURE: 1555900 565.143 -147.854 43.2218 -95.3844 226.952 105.054 -81.8486 -147.177 -1207.96 PRESSAVG: 1555900 727.156 -160.876 -34.1401 -160.876 445.758 65.4207 -50.4255 41.5203 -1162.46 GPRESSAVG: 1555900 721.5 -150.04 -24.7727 -145.735 436.839 68.7325 -46.6787 39.8 -1153.94 ENERGY: 1555900 6517.1994 12301.0030 4975.9831 228.2964 -113422.3370 1212.8010 4.9395 0.0000 35213.4504 -52968.6642 308.5184 -88182.1146 -52788.7463 310.0487 -12497.9165 -138.6226 455105.2717 3.4849 1.4661 SMD 1556000 -15.7207 -6.7788 -9.85958 0 0 -112.007 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1556000 -11553 -306.373 20.126 -306.373 -11899.9 -315.184 12.6042 -344.489 -13495.8 GPRESSURE: 1556000 567.3 -168.414 12.9976 -80.9691 440.34 -144.648 -34.5016 -218.727 -1304.91 PRESSAVG: 1556000 650.301 -96.2037 12.6924 -96.2037 486.44 -11.4226 4.46169 -40.489 -1125.63 GPRESSAVG: 1556000 651.085 -103.858 -5.61269 -94.0354 485.572 -13.4987 4.24151 -34.1408 -1135.21 TIMING: 1556000 CPU: 6801.84, 0.0228846/step Wall: 6801.84, 0.0228846/step, 36.253 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1556000 6296.9238 12216.9896 4970.4202 234.3686 -113293.2434 1080.2214 5.1714 0.0000 35355.1550 -53133.9934 309.7599 -88489.1484 -52936.0218 310.0148 -12316.2353 -99.0898 454910.4470 3.7023 0.4828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1556000 WRITING COORDINATES TO DCD FILE AT STEP 1556000 WRITING COORDINATES TO RESTART FILE AT STEP 1556000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1556000 FINISHED WRITING RESTART VELOCITIES SMD 1556100 -15.9645 -6.84446 -10.419 0 -0 81.9769 PRESSURE: 1556100 -11085.1 -199.856 -178.997 -199.856 -11272.9 -199.445 -178.411 -224.597 -12802.5 GPRESSURE: 1556100 1009.29 -147.76 62.0908 -257.113 956.978 -258.244 196.053 -38.0602 -702.028 PRESSAVG: 1556100 563.632 -102.395 4.46926 -102.395 562.069 -40.6716 1.26467 -65.1951 -1131.68 GPRESSAVG: 1556100 564.424 -109.046 0.030075 -106.699 567.628 -36.7078 11.121 -57.7974 -1126.56 ENERGY: 1556100 6385.6618 12294.0043 4948.1809 237.8450 -113573.6047 1243.3762 5.0052 0.0000 35319.4218 -53140.1097 309.4468 -88459.5315 -52960.3754 308.4390 -11720.1641 421.4117 453956.1762 -1.9924 1.8314 SMD 1556200 -16.2816 -6.55782 -10.3835 0 -0 69.3081 PRESSURE: 1556200 -12026.7 146.879 -331.156 146.879 -11931.6 -215.375 -325.416 -244.126 -13540.8 GPRESSURE: 1556200 139.958 81.2368 15.6702 135.557 377.49 -151.553 50.6543 -172.946 -1552.73 PRESSAVG: 1556200 696.517 -114.011 -12.1875 -114.011 535.02 46.4415 -9.90365 20.3482 -1149.56 GPRESSAVG: 1556200 696.997 -110.334 -0.159719 -116.424 536.65 46.3663 -24.093 8.08737 -1151.55 ENERGY: 1556200 6353.3298 12180.5893 5005.8560 243.3627 -113471.4971 1116.8737 3.8702 0.0000 35343.8966 -53223.7189 309.6612 -88567.6154 -53040.7607 309.8162 -12499.7182 -345.0939 454576.0512 27.3247 27.3671 SMD 1556300 -16.4976 -6.41228 -10.1284 0 0 -19.6612 PRESSURE: 1556300 -11671.5 -590.884 -183.482 -590.884 -11831.4 -129.187 -181.785 -146.839 -12768.6 GPRESSURE: 1556300 872.36 -279.682 177.693 -295.607 376.194 28.8141 15.4773 -29.1147 -601.16 PRESSAVG: 1556300 483.542 -137 41.2953 -137 536.278 -70.0888 44.2479 -96.4682 -1091.01 GPRESSAVG: 1556300 490.243 -132.413 41.0109 -136.374 530.863 -70.4598 57.9487 -84.2015 -1089.68 ENERGY: 1556300 6301.9206 12295.5925 4962.1672 254.2835 -113589.9928 1289.8703 2.7036 0.0000 35263.6476 -53219.8075 308.9581 -88483.4550 -53031.6878 308.8926 -12090.5166 215.7979 453289.4508 -23.7297 -22.8589 SMD 1556400 -15.9205 -6.62417 -10.5783 0 -0 136.267 PRESSURE: 1556400 -11852.2 -68.9055 9.85351 -68.9055 -11885.5 -255.461 13.9109 -277.314 -13349.8 GPRESSURE: 1556400 425.2 -157.684 -65.1293 30.4913 179.274 -130.45 -49.729 -97.765 -1369.02 PRESSAVG: 1556400 651.805 -119.373 -59.0604 -119.373 542.256 8.91007 -56.8029 -12.4669 -1140.36 GPRESSAVG: 1556400 647.744 -125.487 -61.4415 -109.639 547.489 15.0312 -57.5273 -23.3087 -1140.82 ENERGY: 1556400 6362.9897 12183.3705 4948.8626 241.0145 -112929.8257 873.2824 3.0417 0.0000 35143.0492 -53174.2150 307.9015 -88317.2642 -52987.0492 308.6218 -12362.4730 -254.8473 455239.9080 17.9004 18.1367 SMD 1556500 -15.8848 -6.50374 -10.3768 0 -0 65.9361 PRESSURE: 1556500 -11779.3 -264.766 526.626 -264.766 -11323.5 -59.0137 534.739 -93.6837 -13383.9 GPRESSURE: 1556500 449.659 -89.6419 280.534 -183.48 673.876 49.6799 206.576 -101.958 -1610.95 PRESSAVG: 1556500 543.887 -168.597 1.1207 -168.597 508.852 68.2339 5.18484 35.7411 -1026.57 GPRESSAVG: 1556500 544.187 -152.095 -7.3512 -177.496 508.378 70.4096 -9.08805 37.7499 -1022.46 ENERGY: 1556500 6401.6383 12150.1638 4981.9375 241.5912 -113009.9525 964.7756 5.5699 0.0000 35099.2461 -53165.0301 307.5178 -88264.2762 -52983.2291 308.5295 -12162.2356 -162.4704 455607.4324 8.7223 10.0356 SMD 1556600 -16.6709 -6.95301 -10.0342 0 0 -53.4301 PRESSURE: 1556600 -11715.2 -414.742 289.149 -414.742 -11412.7 -191.57 301.034 -231.534 -13031.6 GPRESSURE: 1556600 923.172 -229.099 182.649 -330.069 1171.55 29.4069 160.382 -194.655 -887.977 PRESSAVG: 1556600 631.982 -170.967 -92.0279 -170.967 519.387 20.6747 -82.6557 -18.9317 -1175.74 GPRESSAVG: 1556600 628.831 -178.753 -88.3417 -168.919 520.044 17.332 -68.3079 -19.4885 -1170.54 ENERGY: 1556600 6351.1917 12312.9860 4989.9243 251.0101 -113701.5157 1294.6268 6.2393 0.0000 35351.9152 -53143.6223 309.7315 -88495.5375 -52958.3487 309.3042 -12053.1542 402.2487 454018.6236 -8.1235 -7.2232 SMD 1556700 -16.3351 -6.9694 -9.95406 0 0 -81.6158 PRESSURE: 1556700 -11807.7 -378.398 267.925 -378.398 -11912 -20.7118 279.988 -51.7933 -13681.1 GPRESSURE: 1556700 540.243 -315.933 241.292 -281.032 516.275 267.872 10.1755 316.675 -1375.14 PRESSAVG: 1556700 583.647 -198.543 36.2502 -198.543 509.762 62.7635 46.8793 28.0577 -1187.74 GPRESSAVG: 1556700 587.494 -192.3 42.7547 -200.815 507.45 55.3604 31.6575 40.6084 -1197.85 ENERGY: 1556700 6419.6862 12352.0930 4923.7827 234.2736 -113440.1026 1089.8408 6.5425 0.0000 35234.2838 -53179.6000 308.7009 -88413.8838 -52992.9571 309.2476 -12466.9114 -106.2081 455193.4757 -31.4435 -34.3031 SMD 1556800 -16.2683 -7.11644 -10.1674 0 0 -7.83504 PRESSURE: 1556800 -11765 -549.913 230.949 -549.913 -11411.7 26.9396 233.933 -8.06204 -13296.6 GPRESSURE: 1556800 457.873 -183.311 215.799 -482.426 981.194 305.563 146.476 67.621 -974.249 PRESSAVG: 1556800 605.066 -187.485 -64.0596 -187.485 616.454 70.116 -58.7467 39.342 -1183.81 GPRESSAVG: 1556800 602.403 -191.608 -62.9003 -185.245 617.749 64.8097 -52.5374 31.7913 -1184.44 ENERGY: 1556800 6459.0338 12172.6162 4946.8767 250.0286 -113349.1469 1244.5282 7.9767 0.0000 35078.5294 -53189.5573 307.3363 -88268.0866 -52999.1722 309.2590 -12157.7566 154.9392 453966.8415 12.5704 11.9038 SMD 1556900 -16.5251 -6.74821 -10.3136 0 -0 42.5777 PRESSURE: 1556900 -12416.1 -653.574 -310.314 -653.574 -12029.8 -11.931 -305.275 -56.116 -13646.2 GPRESSURE: 1556900 -56.0946 -58.6929 -187.974 -315.217 457.301 62.9985 -160.904 -54.5039 -1469.54 PRESSAVG: 1556900 540.617 -170.407 9.57175 -170.407 692.692 -2.37782 13.0741 -38.5048 -1249.06 GPRESSAVG: 1556900 544.297 -170.277 10.5827 -170.709 691.082 5.57764 18.9592 -40.7906 -1244.25 ENERGY: 1556900 6433.8164 12187.1297 4962.7887 253.8968 -113073.6448 840.5070 9.7100 0.0000 35232.2981 -53153.4980 308.6835 -88385.7961 -52960.5000 308.9175 -12697.3498 -356.1128 455294.4181 -5.2512 -2.9576 SMD 1557000 -16.1936 -6.61742 -10.6389 0 -0 155.266 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1557000 -11513.4 -456.452 26.8841 -456.452 -11532.1 -170.14 30.9953 -201.286 -13325.1 GPRESSURE: 1557000 787.229 -259.747 337.806 -248.405 939.311 -108.43 11.1289 -11.6951 -937.182 PRESSAVG: 1557000 676.987 -130.037 -33.1569 -130.037 533.366 2.6206 -30.0282 -32.6489 -1216.77 GPRESSAVG: 1557000 673.812 -144.734 -31.4527 -120.499 535.143 7.12702 -35.4537 -33.3932 -1214.27 TIMING: 1557000 CPU: 6824.78, 0.0229365/step Wall: 6824.78, 0.0229365/step, 36.3288 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1557000 6391.3170 12204.8522 4939.8572 274.6389 -113653.5017 1303.8665 7.2423 0.0000 35295.6963 -53236.0312 309.2389 -88531.7276 -53045.7516 308.8624 -12123.5146 263.1192 454125.3882 -2.1406 -1.7707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1557000 WRITING COORDINATES TO DCD FILE AT STEP 1557000 WRITING COORDINATES TO RESTART FILE AT STEP 1557000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1557000 FINISHED WRITING RESTART VELOCITIES SMD 1557100 -15.8673 -6.7968 -10.2917 0 -0 34.2808 PRESSURE: 1557100 -11097.9 -191.107 157.211 -191.107 -12180.3 -162.432 166.617 -193.718 -13763.1 GPRESSURE: 1557100 691.774 -15.6699 -18.5559 -284.899 301.274 -64.6089 197.785 -95.1801 -1632.54 PRESSAVG: 1557100 703.497 0.637115 -7.31172 0.637115 559.012 16.2164 2.00413 -16.6029 -1233.11 GPRESSAVG: 1557100 701.147 14.7411 -10.368 -11.2257 557.99 18.0101 -1.28691 -10.8851 -1243.93 ENERGY: 1557100 6488.6988 12218.2937 4956.6215 240.1711 -113319.6677 1113.7821 6.6924 0.0000 35011.5778 -53283.8303 306.7497 -88295.4081 -53102.8298 308.6084 -12347.1021 -213.1648 455473.8030 9.8001 5.0687 SMD 1557200 -16.5292 -6.61412 -9.87541 0 0 -110.677 PRESSURE: 1557200 -11181.7 -224.218 -11.5571 -224.218 -11445.2 -159.747 1.52757 -192.329 -13450.8 GPRESSURE: 1557200 758.911 61.5297 64.6561 -42.0056 748.325 -206.403 -142.55 -271.326 -1109.88 PRESSAVG: 1557200 627.407 -56.0354 54.0846 -56.0354 452.082 7.97321 62.5333 -26.9088 -1100.25 GPRESSAVG: 1557200 621.454 -68.7766 53.6325 -56.7263 456.487 4.36422 56.2899 -22.443 -1088 ENERGY: 1557200 6435.9881 12283.7540 4970.9502 249.8875 -113420.1601 1086.9940 6.3572 0.0000 35072.5050 -53313.7241 307.2835 -88386.2291 -53131.0086 308.6822 -12025.8815 132.4506 454063.4824 -6.9211 -3.3517 SMD 1557300 -16.3904 -6.32757 -10.3553 0 -0 55.6735 PRESSURE: 1557300 -12054.8 -523.363 -105.116 -523.363 -11831.2 -107.298 -93.9352 -133.587 -13318.7 GPRESSURE: 1557300 -211.645 -57.5779 -119.326 -210.84 374.028 112.273 7.04743 -148.52 -1319.62 PRESSAVG: 1557300 441.939 -65.4861 -30.6925 -65.4861 548.75 -22.1784 -18.4045 -54.0446 -1061.4 GPRESSAVG: 1557300 448.237 -63.1411 -38.6226 -52.032 539.854 -27.3712 -2.71399 -61.052 -1064.62 ENERGY: 1557300 6395.6752 12215.6378 4957.7331 255.6959 -113059.9804 763.9716 5.7768 0.0000 35118.0695 -53347.4204 307.6827 -88465.4899 -53164.3116 308.3493 -12401.5618 -385.7460 455519.9114 -23.5699 -25.5102 SMD 1557400 -16.1065 -6.53722 -10.2912 0 -0 33.085 PRESSURE: 1557400 -11293.4 -219.725 17.8809 -219.725 -12069.8 136.075 23.2546 110.551 -13206.3 GPRESSURE: 1557400 505.28 -256.785 91.0693 -31.4391 299.043 0.291982 84.0613 153.483 -1134 PRESSAVG: 1557400 594.825 -72.8874 35.6609 -72.8874 443.743 -58.8623 41.7015 -82.4608 -968.641 GPRESSAVG: 1557400 598.06 -67.2854 39.3048 -82.0922 451.418 -64.8873 19.1675 -88.9064 -975.273 ENERGY: 1557400 6396.3738 12169.3752 4975.8996 236.0672 -113477.7760 1155.3190 6.3733 0.0000 35163.5489 -53374.8189 308.0811 -88538.3678 -53189.5138 308.5625 -12189.8244 -109.8925 453703.5478 23.3088 24.7348 SMD 1557500 -16.423 -7.09486 -10.3882 0 -0 66.4102 PRESSURE: 1557500 -11378.5 -72.4408 -248.469 -72.4408 -11886.3 353.694 -240.106 338.685 -13413.5 GPRESSURE: 1557500 768.281 -76.6157 71.1877 -27.9218 522.479 286.403 38.1127 279.997 -1070.43 PRESSAVG: 1557500 596.563 25.655 14.7577 25.655 484.732 44.2316 21.3373 25.7765 -1216.57 GPRESSAVG: 1557500 597.672 22.4336 18.2955 21.8238 480.746 54.6553 41.4889 30.0405 -1210.47 ENERGY: 1557500 6404.8584 12217.9008 4912.2020 232.6562 -113565.3605 1308.0050 4.9647 0.0000 35085.7292 -53399.0442 307.3993 -88484.7734 -53214.0277 308.7022 -12226.0982 73.4446 453459.8874 -45.0921 -44.0168 SMD 1557600 -16.6805 -7.15332 -10.2021 0 -0 1.43714 PRESSURE: 1557600 -10987.8 -223.979 -23.6752 -223.979 -11404 -31.2166 -19.8475 -50.9644 -13444.2 GPRESSURE: 1557600 924.424 22.6176 -24.3075 -265.809 963.314 -18.0847 -96.6403 -158.611 -1044.97 PRESSAVG: 1557600 636.987 -66.1768 -9.38945 -66.1768 479.491 29.9694 -6.1314 11.874 -1018.86 GPRESSAVG: 1557600 633.001 -70.109 -12.1682 -72.3925 481.325 22.3957 -13.1322 12.0298 -1019.69 ENERGY: 1557600 6406.9562 12292.4165 4988.6234 240.9511 -113548.0535 1170.8711 5.0224 0.0000 35028.8353 -53414.3776 306.9009 -88443.2129 -53231.6761 308.7502 -11945.3173 280.9238 454115.8254 32.5377 31.5443 SMD 1557700 -16.0846 -7.00586 -10.3038 0 -0 36.4131 PRESSURE: 1557700 -11640.9 0.491157 102.541 0.491157 -12189.6 271.894 113.232 253.478 -13891.3 GPRESSURE: 1557700 365.506 -21.8526 26.2459 -13.787 11.8554 120.826 44.0859 158.732 -1662.77 PRESSAVG: 1557700 795.217 -94.6492 86.409 -94.6492 384.511 61.23 91.1423 44.2731 -1128.62 GPRESSAVG: 1557700 797.167 -90.5093 94.1014 -88.8443 389.47 67.8935 87.8856 48.7482 -1133.13 ENERGY: 1557700 6404.0056 12193.6920 4930.2336 238.9286 -113480.6620 1146.0118 3.1414 0.0000 35257.3163 -53307.3328 308.9027 -88564.6491 -53122.8474 308.5915 -12573.9344 -428.4679 455387.2868 17.0354 17.8370 SMD 1557800 -16.1856 -6.72802 -10.5155 0 -0 109.593 PRESSURE: 1557800 -11181.5 -21.9282 -282.931 -21.9282 -12470.9 425.074 -281.114 417.714 -13123.5 GPRESSURE: 1557800 738.947 -1.88205 -175.269 96.2431 174.678 104.418 -230.761 138.458 -801.16 PRESSAVG: 1557800 708.104 -7.94894 -55.7141 -7.94894 416.794 14.2787 -48.1773 1.05379 -1134.98 GPRESSAVG: 1557800 706.706 -3.23148 -62.7084 -11.5489 416.156 16.637 -32.4762 -2.28642 -1134.49 ENERGY: 1557800 6468.6957 12334.3372 5032.2648 238.6588 -113545.5268 1285.9389 1.7572 0.0000 34900.3299 -53283.5443 305.7750 -88183.8742 -53100.4201 308.3711 -12258.6240 37.4884 454604.5538 -3.3608 -3.8769 SMD 1557900 -16.6935 -6.63407 -10.7355 0 -0 185.689 PRESSURE: 1557900 -11698.3 220.416 107.015 220.416 -12266 45.6192 103.003 33.3187 -13737.4 GPRESSURE: 1557900 336.248 185.93 53.9726 138.873 411.698 115.392 47.8907 26.3721 -1376.02 PRESSAVG: 1557900 683.329 -35.5553 121.494 -35.5553 364.197 14.0946 119.176 5.6556 -1085.38 GPRESSAVG: 1557900 688.909 -27.9832 120.466 -39.6841 369.776 18.3337 112.363 11.7283 -1087.52 ENERGY: 1557900 6394.0990 12115.0258 4946.2233 234.0815 -113522.6088 1325.7847 1.9157 0.0000 35227.4449 -53278.0338 308.6410 -88505.4787 -53092.3658 309.1895 -12567.2409 -209.3593 453575.3776 -12.6183 -9.6119 SMD 1558000 -16.6619 -6.42598 -10.5571 0 -0 123.352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1558000 -11380.2 -80.3239 -119.572 -80.3239 -12086.6 -103.29 -112.555 -105.332 -13184 GPRESSURE: 1558000 804.733 -98.3985 32.7304 -149.378 486.508 -0.628321 63.4097 -140.41 -1238.15 PRESSAVG: 1558000 652.7 13.8288 -0.156402 13.8288 502.186 16.337 0.610633 8.90824 -1135.57 GPRESSAVG: 1558000 648.918 7.38879 2.41144 19.6469 492.764 9.12569 -2.89983 8.75865 -1139.82 TIMING: 1558000 CPU: 6847.67, 0.0228902/step Wall: 6847.67, 0.0228902/step, 36.2492 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1558000 6313.5940 12293.7086 4890.7487 239.0899 -113466.2494 1146.1601 2.9708 0.0000 35238.2267 -53341.7506 308.7354 -88579.9773 -53154.5114 309.2076 -12216.9384 17.6958 453112.4548 6.4397 0.6218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1558000 WRITING COORDINATES TO DCD FILE AT STEP 1558000 WRITING COORDINATES TO RESTART FILE AT STEP 1558000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1558000 FINISHED WRITING RESTART VELOCITIES SMD 1558100 -16.5544 -6.41451 -10.2674 0 -0 22.3622 PRESSURE: 1558100 -10987.3 -154.635 12.2247 -154.635 -12025.5 -151.947 26.8455 -168.047 -13108.6 GPRESSURE: 1558100 1178.75 3.78769 21.1673 -178.599 680.32 -30.9393 63.103 -28.008 -831.945 PRESSAVG: 1558100 680.116 -36.7324 49.634 -36.7324 291.873 11.1786 59.0383 2.37917 -1040.27 GPRESSAVG: 1558100 685.061 -38.4607 44.9325 -28.721 289.287 9.89267 67.1577 10.1224 -1033 ENERGY: 1558100 6320.6949 12183.5524 4975.2523 236.2143 -113415.3529 1181.4156 3.7554 0.0000 35131.7774 -53382.6906 307.8028 -88514.4680 -53197.1461 308.2339 -12040.4627 342.3742 453130.7433 -22.7611 -19.5497 SMD 1558200 -16.3021 -6.6258 -10.1001 0 0 -36.1047 PRESSURE: 1558200 -10960.5 18.2127 -187.097 18.2127 -11451.7 -426.498 -177.527 -442.882 -13138 GPRESSURE: 1558200 947.65 -37.2363 18.8003 16.8255 959.603 -313.921 -80.3936 -267.818 -843.599 PRESSAVG: 1558200 725.309 -86.0448 76.9186 -86.0448 432.953 -11.9843 88.4181 -25.7113 -1058.72 GPRESSAVG: 1558200 714.175 -90.0014 81.9384 -86.6109 434.136 -13.2316 79.7521 -32.8758 -1053.57 ENERGY: 1558200 6338.3085 12172.1650 4931.2209 256.8961 -113691.5217 1356.6426 3.9424 0.0000 35194.7164 -53437.6299 308.3542 -88632.3463 -53257.7310 307.8664 -11850.0796 354.5510 453537.6843 33.1798 31.5804 SMD 1558300 -16.0681 -6.84861 -10.3523 0 -0 51.1542 PRESSURE: 1558300 -11601.4 -31.6655 387.459 -31.6655 -12330.5 -99.4854 400.568 -126.215 -13138.8 GPRESSURE: 1558300 527.805 122.634 221.619 -136.295 321.044 -42.4497 305.488 86.0619 -999.441 PRESSAVG: 1558300 753.315 -16.9271 98.0705 -16.9271 477.412 89.8721 112.811 68.8126 -1154.97 GPRESSAVG: 1558300 750.866 -15.4085 98.2776 -34.3223 480.905 98.6488 106.969 61.5207 -1164.42 ENERGY: 1558300 6380.1393 12074.7201 4932.8986 257.8190 -113362.7550 1308.0670 4.4115 0.0000 34999.5853 -53405.1141 306.6446 -88404.6994 -53219.7601 308.1990 -12356.8681 -50.1971 454768.1077 25.2518 22.4508 SMD 1558400 -16.3022 -7.01032 -10.6229 0 -0 144.826 PRESSURE: 1558400 -11740.2 -48.7222 130.572 -48.7222 -11923.4 -61.6163 137.773 -85.5884 -13864 GPRESSURE: 1558400 373.813 154.494 -87.825 -30.422 485.463 138.162 -40.7916 159.059 -1349.89 PRESSAVG: 1558400 693.389 -31.1259 138.873 -31.1259 469.709 67.4842 149.583 40.3384 -1147.21 GPRESSAVG: 1558400 698.208 -37.5192 128.241 -18.183 462.765 62.0116 159.581 41.4204 -1144.69 ENERGY: 1558400 6418.6026 12220.1114 5017.6974 248.1544 -113472.3558 1323.4013 4.4944 0.0000 34880.0886 -53359.8057 305.5976 -88239.8943 -53175.6940 307.8621 -12509.1912 -163.5370 454724.8865 5.2965 5.4293 SMD 1558500 -16.1549 -6.93828 -10.18 0 0 -9.36899 PRESSURE: 1558500 -10637.6 -295.368 97.3312 -295.368 -11841.3 -402.429 107.885 -421.432 -12965.2 GPRESSURE: 1558500 979.732 -97.182 -48.8583 -230.973 265.449 -55.4903 13.5342 -33.4783 -953.584 PRESSAVG: 1558500 697.49 -74.5091 74.8709 -74.5091 584.161 -15.8128 83.7739 -38.306 -1366.06 GPRESSAVG: 1558500 696.103 -56.2014 83.4485 -72.0113 579.652 -5.44117 77.1987 -23.8497 -1358.35 ENERGY: 1558500 6384.1640 12209.2235 4974.9468 258.0585 -113162.2128 1131.2184 5.3628 0.0000 34847.2376 -53352.0012 305.3098 -88199.2388 -53174.7388 307.7280 -11814.6888 97.1991 454449.1429 -28.1356 -27.5306 SMD 1558600 -16.0928 -6.69477 -9.81047 0 0 -138.102 PRESSURE: 1558600 -11742.1 92.4183 449.123 92.4183 -11656.2 -174.162 458.796 -190.813 -13751.9 GPRESSURE: 1558600 412.415 9.70601 332.606 83.8583 544.967 75.1131 244.532 -69.9635 -1560.72 PRESSAVG: 1558600 684.831 38.8629 21.3883 38.8629 558.081 35.6079 31.974 17.9083 -1174.45 GPRESSAVG: 1558600 688.395 21.7709 3.07447 32.5812 566.489 31.6471 36.2553 -1.2693 -1180.33 ENERGY: 1558600 6369.8304 12164.6502 4990.9743 262.3893 -113328.5915 1161.0498 4.6142 0.0000 35018.1214 -53356.9619 306.8070 -88375.0833 -53172.9708 308.0700 -12383.3812 -201.1111 454177.6635 22.8202 24.8519 SMD 1558700 -15.8689 -7.01389 -10.2064 0 0 -0.89307 PRESSURE: 1558700 -11408.7 -38.4828 -2.46147 -38.4828 -11761.7 280.699 11.3865 269.453 -13767.5 GPRESSURE: 1558700 752.979 7.50037 151.311 -227.215 320.653 50.034 18.396 107.502 -1548.66 PRESSAVG: 1558700 602.253 48.688 107.463 48.688 609.526 201.401 120.18 188.043 -1161.61 GPRESSAVG: 1558700 601.591 50.1653 118.418 45.1032 610.165 186.897 115.883 195.748 -1156.7 ENERGY: 1558700 6446.5020 12254.9798 4976.6547 247.3112 -113416.2324 1179.8542 4.0873 0.0000 35025.8286 -53281.0146 306.8745 -88306.8432 -53101.2977 308.3983 -12312.6363 -158.3415 454844.9480 16.7223 18.3524 SMD 1558800 -15.7136 -6.45226 -10.3361 0 -0 43.8126 PRESSURE: 1558800 -11438.6 414.562 -294.626 414.562 -11537.5 86.4023 -285.287 59.6564 -13136.1 GPRESSURE: 1558800 596.645 247.809 -276.637 248.449 537.702 -148.599 -136.303 -91.9288 -1104.82 PRESSAVG: 1558800 607.3 61.3176 42.9668 61.3176 593.169 95.2194 54.2814 74.1645 -1216.35 GPRESSAVG: 1558800 607.97 53.0066 40.64 65.3701 587.687 105.925 56.9783 66.2601 -1222.17 ENERGY: 1558800 6397.2592 12249.3773 4971.0602 249.6526 -113263.9758 1088.0143 3.6174 0.0000 35015.9825 -53289.0123 306.7883 -88304.9948 -53104.4697 308.0112 -12037.4033 9.8415 455512.0407 -5.2944 -8.8386 SMD 1558900 -15.956 -6.6632 -10.5489 0 -0 117.394 PRESSURE: 1558900 -12159.9 -89.4782 -187.399 -89.4782 -12171 194.004 -177.478 164.63 -13687.5 GPRESSURE: 1558900 359.516 -9.12609 -201.257 -49.4487 384.462 128.747 -267.811 9.11447 -1326.67 PRESSAVG: 1558900 540.878 20.3015 58.3326 20.3015 538.201 96.3212 66.9599 67.5602 -1129.16 GPRESSAVG: 1558900 535.299 25.4182 59.8202 29.3584 542.104 96.6123 70.4374 74.1342 -1117.92 ENERGY: 1558900 6429.9035 12262.8080 4959.8000 242.7703 -113410.2843 1120.6915 3.1954 0.0000 35146.8543 -53244.2614 307.9349 -88391.1157 -53057.5445 309.1049 -12672.8141 -194.2294 454677.1783 -16.6945 -13.5055 SMD 1559000 -15.9078 -6.70042 -10.2766 0 -0 22.4329 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1559000 -11788.9 49.0151 -13.5277 49.0151 -11426.9 191.665 3.35335 167.407 -13310.1 GPRESSURE: 1559000 478.835 15.2483 13.845 72.6175 647.854 102.802 48.2211 39.6599 -1156.66 PRESSAVG: 1559000 562.218 156.96 41.2639 156.96 575.339 94.909 53.1148 71.0755 -1103.51 GPRESSAVG: 1559000 571.519 149.026 42.2616 149.565 574.331 99.6213 62.4363 67.9594 -1112.22 TIMING: 1559000 CPU: 6870.65, 0.0229823/step Wall: 6870.65, 0.0229823/step, 36.3886 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1559000 6447.9555 12194.3433 4947.7078 238.0536 -113275.2133 1123.2554 3.5507 0.0000 35101.6282 -53218.7188 307.5386 -88320.3470 -53037.0388 309.0028 -12175.3253 -9.9898 454665.6957 11.3500 11.2088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1559000 WRITING COORDINATES TO DCD FILE AT STEP 1559000 WRITING COORDINATES TO RESTART FILE AT STEP 1559000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1559000 FINISHED WRITING RESTART VELOCITIES SMD 1559100 -16.0651 -6.78454 -9.89121 0 0 -111.787 PRESSURE: 1559100 -11479.2 360.748 -110.361 360.748 -11858.1 4.15156 -98.1353 -18.3887 -13292.5 GPRESSURE: 1559100 644.682 360.661 -9.17508 412.141 368.847 8.03869 -54.3691 152.149 -1191.71 PRESSAVG: 1559100 543.852 119.236 -7.29648 119.236 465.204 121.275 8.78223 96.4101 -1021.06 GPRESSAVG: 1559100 534.794 136.179 -1.39489 124.745 474.287 111.927 -3.77815 109.608 -1024.87 ENERGY: 1559100 6354.1351 12152.5924 4919.0865 246.3631 -113161.2482 1025.0991 2.2173 0.0000 35215.5745 -53246.1802 308.5370 -88461.7547 -53058.3532 308.2553 -12209.9144 -59.3929 454650.5186 -4.0010 -5.2642 SMD 1559200 -15.9641 -6.7575 -9.86068 0 0 -122.74 PRESSURE: 1559200 -11053.8 417.452 183.249 417.452 -11323.3 -15.526 187.988 -25.8285 -13173.2 GPRESSURE: 1559200 1426.74 198.316 212.857 47.4512 856.134 120.853 377.678 -168.205 -1004.34 PRESSAVG: 1559200 618.986 141.129 -46.1248 141.129 587.324 168.552 -37.7245 151.961 -1265.18 GPRESSAVG: 1559200 623.669 143.527 -45.3138 124.43 580.317 172.776 -34.3225 152.537 -1255.03 ENERGY: 1559200 6382.9469 12201.7723 4883.5033 238.8760 -113544.1221 1333.4610 0.9696 0.0000 35247.4004 -53255.1926 308.8158 -88502.5931 -53072.2937 308.1661 -11850.1332 426.1783 454877.8762 -19.6248 -17.0138 LDB: ============= START OF LOAD BALANCING ============== 6882.87 LDB: ============== END OF LOAD BALANCING =============== 6882.87 SMD 1559300 -15.9533 -6.93369 -10.3254 0 -0 38.362 PRESSURE: 1559300 -11528.3 299.807 282.627 299.807 -12012.9 302.251 281.983 300.588 -13650.6 GPRESSURE: 1559300 612.859 82.2183 -11.6976 53.4678 169.427 336.974 234.714 122.528 -1694.39 PRESSAVG: 1559300 708.608 153.82 84.781 153.82 560.333 99.7981 87.7804 92.2676 -1178.79 GPRESSAVG: 1559300 710.352 146.672 79.9753 166.676 565.958 88.1212 89.4482 91.4156 -1187.54 ENERGY: 1559300 6352.3770 12191.5529 4913.3051 256.8184 -113420.6697 1182.5754 1.0314 0.0000 35233.0301 -53289.9794 308.6899 -88523.0095 -53104.3324 308.9735 -12397.2616 -304.0353 454635.3343 30.0498 29.5911 LDB: ============= START OF LOAD BALANCING ============== 6885.15 LDB: TIME 6885.16 LOAD: AVG 1.50194 MAX 1.55911 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22143 LDB: TIME 6885.16 LOAD: AVG 1.50194 MAX 1.55911 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22143 LDB: ============== END OF LOAD BALANCING =============== 6885.16 SMD 1559400 -15.9829 -6.89397 -10.7627 0 -0 189.918 PRESSURE: 1559400 -11534.8 688.93 -239.775 688.93 -11736.6 -176.155 -235.394 -182.536 -13872.5 GPRESSURE: 1559400 447.464 446.172 -288.611 299.79 316.597 185.729 -269.555 15.2457 -1804.49 PRESSAVG: 1559400 654.835 129.15 -44.1204 129.15 652.282 73.6362 -40.8308 67.0028 -1280.19 GPRESSAVG: 1559400 647.042 120.531 -41.4206 125.814 646.42 81.0186 -40.32 60.6436 -1276.9 ENERGY: 1559400 6399.4225 12273.5971 4997.4635 246.5545 -113491.7026 1187.5628 1.2077 0.0000 35029.4365 -53356.4580 306.9061 -88385.8945 -53169.9242 308.7565 -12381.2878 -346.8108 454564.6349 8.9749 5.5215 SMD 1559500 -16.0585 -7.01559 -10.4335 0 -0 75.2213 PRESSURE: 1559500 -11118.3 115.957 24.983 115.957 -11303.1 -187.993 31.4949 -205.902 -12694.3 GPRESSURE: 1559500 1244.59 118.842 33.9036 255.3 1056.24 -100.25 89.6627 -19.4247 -464.846 PRESSAVG: 1559500 596.596 149.102 -9.6291 149.102 685.962 88.9915 -2.12498 78.6562 -1270.28 GPRESSAVG: 1559500 607.152 154.312 -17.7592 152.428 687.564 88.9187 1.30503 81.2414 -1270.25 ENERGY: 1559500 6283.6590 12269.3969 4987.0362 250.2454 -113898.1373 1627.9501 2.2479 0.0000 35038.7918 -53438.8101 306.9881 -88477.6019 -53252.5112 307.6647 -11705.2138 611.9935 453682.5117 4.0916 8.1546 SMD 1559600 -15.7272 -6.7858 -9.88974 0 0 -114.037 PRESSURE: 1559600 -12225.9 187.105 91.6467 187.105 -12041 -85.4609 93.9445 -97.4066 -13671.3 GPRESSURE: 1559600 207.063 111.255 51.9124 15.9197 179.687 121.386 172.707 -120.956 -1384.47 PRESSAVG: 1559600 625.304 235.051 109.222 235.051 517.66 99.8148 112.533 83.9161 -1208.63 GPRESSAVG: 1559600 623.793 239.947 116.972 239.134 513.363 102.51 103.134 87.4941 -1204.17 ENERGY: 1559600 6279.8986 12289.5297 5020.8630 232.1363 -113427.2622 1296.3348 1.7027 0.0000 34940.1336 -53366.6635 306.1237 -88306.7971 -53186.3194 307.5801 -12646.0885 -332.5729 454327.8443 -21.8904 -22.3391 SMD 1559700 -15.9566 -6.54027 -9.95247 0 0 -92.5927 PRESSURE: 1559700 -11595.9 311.351 -161.403 311.351 -11939.3 122.744 -161.058 121.135 -13744.1 GPRESSURE: 1559700 555.546 161.823 7.54952 183.108 387.593 191.864 -83.4003 121.537 -1444.03 PRESSAVG: 1559700 649.57 113.012 -30.5189 113.012 584.819 28.2115 -29.8307 19.676 -1205.65 GPRESSAVG: 1559700 644.267 117.418 -27.4052 109.527 585.928 31.1799 -30.6519 2.16105 -1213.21 ENERGY: 1559700 6342.7318 12309.6080 4978.8459 259.8974 -113156.6169 1082.6752 3.0431 0.0000 34940.4712 -53239.3443 306.1267 -88179.8155 -53060.8948 307.6709 -12426.4355 -166.9652 455277.5851 9.5787 5.6619 SMD 1559800 -16.6351 -6.54555 -10.5585 0 -0 117.591 PRESSURE: 1559800 -11225 113.229 -150.623 113.229 -11873.3 -62.1228 -151.727 -69.3477 -13577.7 GPRESSURE: 1559800 849.88 -167.366 28.7216 -49.8024 261.826 226.308 -14.7657 -46.4999 -1314.16 PRESSAVG: 1559800 689.932 51.2062 -42.2584 51.2062 512.76 18.5456 -41.3408 14.7592 -1197.02 GPRESSAVG: 1559800 698.301 45.2974 -42.4479 53.2524 512.73 22.404 -35.5798 19.0434 -1199.35 ENERGY: 1559800 6340.0731 12163.8744 4990.4635 251.6994 -113561.6546 1318.3440 4.0684 0.0000 35252.7277 -53240.4041 308.8625 -88493.1319 -53054.0855 307.9765 -12225.2973 -67.4848 455223.0204 1.8896 3.8950 SMD 1559900 -16.8284 -6.17783 -10.4779 0 -0 89.2472 PRESSURE: 1559900 -11106.9 -156.451 78.3149 -156.451 -11466.3 -62.6366 78.4826 -59.1277 -13422.5 GPRESSURE: 1559900 849.888 -139.953 -160.385 -201.601 614.721 -55.4189 -64.6699 1.50953 -1024.24 PRESSAVG: 1559900 624.102 92.0353 10.1926 92.0353 476.241 183.006 10.3117 180.174 -1217.8 GPRESSAVG: 1559900 621.027 91.9626 13.9752 94.0603 477.026 181.43 12.4423 172.245 -1210.95 ENERGY: 1559900 6322.4528 12348.5634 4960.0089 237.7729 -113428.1456 1098.0515 4.6445 0.0000 35077.4451 -53379.2067 307.3268 -88456.6517 -53190.3417 309.1515 -11998.5594 146.7887 455034.0942 -39.1507 -37.6336 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1560000 -16.4678 -6.25048 -10.4371 0 -0 74.7113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1560000 -11274.9 401.498 275.756 401.498 -11722.2 84.2242 278.118 89.5106 -14087.7 GPRESSURE: 1560000 629.58 218.586 159.211 431.92 526.29 350.952 80.9238 145.962 -1696.91 PRESSAVG: 1560000 689.2 89.7384 60.2855 89.7384 685.586 213.729 62.7178 215.938 -1380.67 GPRESSAVG: 1560000 684.099 91.7701 47.2142 86.5518 691.333 205.292 47.375 228.946 -1381.28 TIMING: 1560000 CPU: 6893.55, 0.0228991/step Wall: 6893.55, 0.0228991/step, 36.2506 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560000 6306.2680 12390.1401 4969.0684 244.6272 -113535.1371 1349.7087 3.7748 0.0000 34904.3437 -53367.2064 305.8102 -88271.5500 -53182.3521 308.3584 -12361.6127 -180.3463 455396.2966 -1.9619 -1.9483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1560000 WRITING COORDINATES TO DCD FILE AT STEP 1560000 WRITING COORDINATES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART VELOCITIES SMD 1560100 -16.1147 -6.37337 -10.5306 0 -0 106.856 PRESSURE: 1560100 -11500.8 48.2762 243.761 48.2762 -11566.1 -215.212 242.875 -220.192 -13829.1 GPRESSURE: 1560100 723.443 -73.9841 75.7759 17.3791 751.378 -29.2662 80.4083 -377.098 -1424.1 PRESSAVG: 1560100 715.722 16.0086 84.3252 16.0086 535.537 -53.1669 86.2216 -53.603 -1313.78 GPRESSAVG: 1560100 714.626 20.195 86.3907 17.7011 536.991 -52.3484 89.7574 -54.0392 -1315.37 ENERGY: 1560100 6249.8893 12178.4226 4973.5009 260.0283 -113602.6988 1298.7636 2.6970 0.0000 35319.7771 -53319.6200 309.4499 -88639.3971 -53136.6953 309.1147 -12298.6931 16.9077 456037.7164 -20.8404 -21.2494 SMD 1560200 -16.2601 -6.48601 -10.4238 0 -0 69.3952 PRESSURE: 1560200 -11226.1 -315.522 -10.2168 -315.522 -11565.8 138.474 -9.37255 134.981 -13048.2 GPRESSURE: 1560200 856.379 -53.7456 -151.163 -298.014 634.875 -30.9334 22.7102 -1.67504 -936.95 PRESSAVG: 1560200 602.113 -14.2904 56.2336 -14.2904 627.752 15.6763 56.656 12.388 -1290.26 GPRESSAVG: 1560200 613.878 -20.2211 65.3467 -19.9525 616.668 20.0951 64.0811 10.658 -1295.77 ENERGY: 1560200 6327.1977 12244.3588 5011.7887 261.6342 -113509.9089 1283.7454 1.1837 0.0000 35005.6186 -53374.3816 306.6975 -88380.0002 -53192.0745 308.1869 -11946.7017 184.7679 454926.2528 -20.1325 -21.7409 SMD 1560300 -16.8347 -6.89668 -10.5253 0 -0 104.325 PRESSURE: 1560300 -11837.6 -460.802 211.745 -460.802 -12369.4 -53.8933 213.227 -56.1398 -13565.1 GPRESSURE: 1560300 331.421 -225.749 32.4454 -105.074 72.2992 -244.323 157.909 -45.1788 -1355.68 PRESSAVG: 1560300 609.391 -76.2233 138.933 -76.2233 600.879 11.5803 140.987 10.6926 -1201.47 GPRESSAVG: 1560300 603.276 -71.8631 136.985 -62.6575 607.954 4.2534 143.467 12.7837 -1200.2 ENERGY: 1560300 6303.2422 12178.3870 5022.0405 253.8227 -113383.8969 1227.6362 0.4849 0.0000 35147.6190 -53250.6646 307.9416 -88398.2836 -53072.6704 308.4212 -12590.7021 -317.3189 455734.4994 2.9345 3.6772 SMD 1560400 -16.6949 -7.12159 -10.2293 0 -0 1.13245 PRESSURE: 1560400 -11503.4 -369.636 343.674 -369.636 -11371.1 -88.9427 345.489 -87.7607 -12816.9 GPRESSURE: 1560400 693.964 -9.34198 182.836 -216.463 640.994 58.3992 175.01 -5.37694 -807.888 PRESSAVG: 1560400 642.95 -94.4859 172.114 -94.4859 567.729 -65.8372 171.826 -66.7553 -1061.93 GPRESSAVG: 1560400 641.547 -87.8696 164.911 -113.201 563.462 -51.854 163.043 -64.4008 -1063.84 ENERGY: 1560400 6382.9183 12305.2103 4994.0141 264.5177 -113444.3686 1304.4868 0.9662 0.0000 34984.8451 -53207.4101 306.5155 -88192.2552 -53031.8304 308.5744 -11897.1556 175.6900 454873.5841 49.5835 47.0565 SMD 1560500 -16.1604 -6.68141 -9.85456 0 0 -129.385 PRESSURE: 1560500 -11822.8 216.798 -12.925 216.798 -11737 -146.912 -9.78905 -145.926 -13394.8 GPRESSURE: 1560500 486.517 104.916 98.6156 -125.603 460.831 35.4573 -43.1947 -200.636 -1392.8 PRESSAVG: 1560500 517.558 -38.1103 131.05 -38.1103 488.597 -39.4959 133.137 -36.8089 -1125.73 GPRESSAVG: 1560500 529.015 -48.8785 126.159 -31.5704 489.522 -44.6932 142.647 -43.2356 -1122.06 ENERGY: 1560500 6319.3722 12165.1727 4972.4524 256.5378 -113197.3668 1003.5449 0.7866 0.0000 35203.3156 -53276.1846 308.4296 -88479.5002 -53096.8179 307.9253 -12318.2150 -148.4830 455699.6854 -39.8582 -34.5082 SMD 1560600 -16.2807 -7.10357 -10.0158 0 0 -73.7022 PRESSURE: 1560600 -12337.3 -7.49989 448.211 -7.49989 -11995.3 157.828 450.655 168.756 -13768.6 GPRESSURE: 1560600 171.243 89.7988 376.708 -34.8954 260.31 -151.155 155.539 96.7883 -1805.84 PRESSAVG: 1560600 561.601 63.8124 95.0182 63.8124 624.619 22.7724 94.4941 25.3642 -1215.72 GPRESSAVG: 1560600 554.652 68.588 106.275 53.3392 628.842 17.3947 84.4704 28.0232 -1212.89 ENERGY: 1560600 6330.8941 12344.4207 4997.6076 260.1520 -113399.3562 1034.0428 1.3979 0.0000 35065.2148 -53365.6264 307.2196 -88430.8412 -53182.1463 308.3228 -12700.4075 -458.0956 455053.2584 -9.8321 -9.7973 SMD 1560700 -16.6465 -6.69217 -10.3492 0 -0 41.7697 PRESSURE: 1560700 -12012.1 -59.8829 21.5496 -59.8829 -11310.6 -223.274 28.8588 -221.729 -13225.2 GPRESSURE: 1560700 616.296 -80.8471 -101.065 16.5992 1082.32 -289.497 92.2876 -20.7608 -1079.98 PRESSAVG: 1560700 558.099 -12.5239 -9.00686 -12.5239 655.227 37.409 -4.54354 44.615 -1262.61 GPRESSAVG: 1560700 556.627 -23.7202 -14.0298 3.85626 655.917 37.8575 8.66603 46.9533 -1264.88 ENERGY: 1560700 6316.1650 12300.3133 4951.3898 224.0909 -113363.1359 1039.7505 1.2568 0.0000 35246.4387 -53283.7307 308.8074 -88530.1695 -53095.4494 308.3426 -12182.6314 206.2115 455508.2024 -16.4280 -17.4463 SMD 1560800 -16.5406 -5.89533 -10.3755 0 -0 50.5629 PRESSURE: 1560800 -11895.3 -397.111 -250.319 -397.111 -11613.1 -396.632 -242.067 -404.953 -13822 GPRESSURE: 1560800 458.546 -407.154 -181.336 -236.891 698.431 -168.713 -62.2938 -139.271 -1659.13 PRESSAVG: 1560800 593.282 114.1 25.0938 114.1 630.586 -106.123 31.2703 -108.293 -1250.49 GPRESSAVG: 1560800 586.039 118.135 25.4465 111.782 629.032 -99.7035 22.7588 -108.094 -1245.78 ENERGY: 1560800 6319.1513 12270.5319 4968.4801 250.4677 -113194.6543 925.8437 2.0459 0.0000 35090.6754 -53367.4583 307.4427 -88458.1337 -53184.6068 308.9565 -12443.4917 -167.3845 456211.4211 -8.8748 -10.2379 SMD 1560900 -16.7818 -6.16728 -10.3255 0 -0 32.8294 PRESSURE: 1560900 -11551.2 59.953 -370.599 59.953 -11958.5 -170.379 -365.259 -178.836 -13714.3 GPRESSURE: 1560900 598.913 -65.6467 -187.494 -133.041 296.942 -45.6572 -175.751 -38.7453 -1781.17 PRESSAVG: 1560900 707.191 52.5521 38.2532 52.5521 566.881 -42.5802 44.8701 -51.1585 -1250.36 GPRESSAVG: 1560900 705.351 61.9261 45.1376 42.1803 560.254 -49.8469 50.0991 -49.273 -1256.34 ENERGY: 1560900 6357.9186 12224.3279 4943.6716 251.1494 -113444.0747 1040.6141 1.0874 0.0000 35208.8497 -53416.4561 308.4780 -88625.3058 -53237.8378 308.3117 -12408.0006 -295.1052 455147.0097 7.9055 3.0879 SMD 1561000 -16.7888 -6.29489 -10.4095 0 -0 61.6544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1561000 -10814.2 103.712 -240.906 103.712 -11522.4 204.106 -234.712 191.49 -13338.5 GPRESSURE: 1561000 797.162 112.679 -105.696 -0.0705654 721.406 437.72 5.49864 380.851 -1197.52 PRESSAVG: 1561000 658.565 -48.8226 20.1503 -48.8226 510.157 12.6877 24.2187 2.3804 -1190.38 GPRESSAVG: 1561000 660.313 -69.2706 13.6 -49.4652 515.962 16.9687 25.0543 0.211021 -1189.57 TIMING: 1561000 CPU: 6916.53, 0.02298/step Wall: 6916.53, 0.02298/step, 36.3723 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1561000 6307.2027 12351.6103 4955.4524 256.5458 -113608.1757 1342.4275 1.0706 0.0000 35050.6794 -53343.1870 307.0923 -88393.8664 -53161.1814 309.0445 -11891.7277 107.0175 454820.9769 -7.2185 -4.4308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1561000 WRITING COORDINATES TO DCD FILE AT STEP 1561000 WRITING COORDINATES TO RESTART FILE AT STEP 1561000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1561000 FINISHED WRITING RESTART VELOCITIES SMD 1561100 -16.6276 -6.13435 -10.8042 0 -0 198.423 PRESSURE: 1561100 -11535.1 106.88 -376.502 106.88 -11210.4 113.922 -373.207 105.449 -13934.3 GPRESSURE: 1561100 537.02 134.19 -33.9864 105.975 696.502 30.0022 -24.4719 146.158 -1487.21 PRESSAVG: 1561100 675.407 9.5547 -13.5521 9.5547 528.079 32.4219 -6.04206 22.2803 -1255.69 GPRESSAVG: 1561100 683.614 10.9757 -11.7239 20.7269 527.144 28.2899 -0.673907 16.1786 -1249.87 ENERGY: 1561100 6330.6088 12277.6209 4989.5426 247.1348 -113481.9624 1324.9172 1.8785 0.0000 35049.1001 -53261.1595 307.0784 -88310.2596 -53085.3777 308.7728 -12226.5900 -84.5642 455510.4559 -17.4006 -13.0383 SMD 1561200 -16.6621 -6.12021 -10.9151 0 -0 236.595 PRESSURE: 1561200 -11407 280.372 -304.053 280.372 -11349.1 -12.6083 -300.008 -25.7519 -13432 GPRESSURE: 1561200 1047.86 170.117 -330.838 272.179 683.252 -77.1328 -261.137 170.634 -1122.62 PRESSAVG: 1561200 687.034 142.921 -20.3739 142.921 607.823 30.5919 -15.9436 21.285 -1273.37 GPRESSAVG: 1561200 690.739 142.808 -18.3671 146.437 598.892 21.9074 -29.2782 35.5016 -1271.13 ENERGY: 1561200 6331.7318 12194.1815 4968.8781 259.4750 -113281.1306 1212.6239 2.2104 0.0000 35070.9699 -53241.0600 307.2700 -88312.0300 -53060.3945 308.3243 -12062.6712 202.8329 455896.6646 7.1617 6.1673 SMD 1561300 -16.5135 -6.36534 -11.066 0 -0 288.69 PRESSURE: 1561300 -11961.2 74.0577 29.4728 74.0577 -12565.5 319.125 34.9682 313.603 -13852.4 GPRESSURE: 1561300 369.596 22.5543 56.5246 -154.465 -374.22 271.764 80.0286 233.18 -1670.47 PRESSAVG: 1561300 629.652 -22.9319 68.8793 -22.9319 434.038 42.1668 72.0201 33.7864 -1030.71 GPRESSAVG: 1561300 629.788 -6.33829 53.3781 -43.8504 446.469 56.377 72.9111 28.9167 -1043.69 ENERGY: 1561300 6318.2696 12359.0994 4924.6131 235.9005 -113102.9284 940.0108 1.6710 0.0000 35046.3039 -53277.0601 307.0539 -88323.3640 -53084.0027 307.8015 -12793.0569 -558.3632 456682.3462 10.9924 10.8558 SMD 1561400 -16.0844 -6.79693 -10.5821 0 -0 120.239 PRESSURE: 1561400 -11674.2 331.799 -332.295 331.799 -11463.3 -85.9581 -327.63 -98.9956 -13201.7 GPRESSURE: 1561400 716.299 207.308 -83.8171 311.722 713.656 -129.348 -56.7788 16.1429 -1018.52 PRESSAVG: 1561400 613.942 -23.9785 30.3775 -23.9785 462.339 31.3375 35.2729 20.8573 -1093.25 GPRESSAVG: 1561400 610.769 -33.7572 33.3126 -12.8546 466.918 20.2905 43.8297 19.0831 -1092.06 ENERGY: 1561400 6330.6378 12191.8582 4967.3367 248.2389 -113796.3809 1422.2464 1.9324 0.0000 35338.9329 -53295.1976 309.6178 -88634.1306 -53107.1908 308.0997 -12113.0759 137.1450 455140.5228 -5.6549 -4.7908 SMD 1561500 -16.3204 -7.17792 -9.66658 0 0 -198.16 PRESSURE: 1561500 -11617.4 124.299 -78.7967 124.299 -11230.8 210.247 -76.2563 196.632 -13134.8 GPRESSURE: 1561500 721.144 -14.3885 7.11435 71.0185 917.266 367.379 46.1211 250.015 -1038.93 PRESSAVG: 1561500 604.272 33.0765 1.89132 33.0765 511.776 90.9788 5.04643 78.4022 -1106.08 GPRESSAVG: 1561500 596.199 41.2882 9.46057 23.9298 511.885 96.8261 7.243 73.755 -1107.49 ENERGY: 1561500 6307.4747 12361.2140 4986.3876 252.1311 -113478.5292 1159.7559 2.9499 0.0000 35065.9795 -53342.6364 307.2263 -88408.6159 -53156.0045 309.0733 -11994.2922 199.8264 455237.3058 3.3225 0.1976 SMD 1561600 -16.2774 -6.92311 -10.0064 0 0 -80.4559 PRESSURE: 1561600 -12248.8 152.658 -161.537 152.658 -11862.9 123.025 -158.959 110.823 -13491.2 GPRESSURE: 1561600 212.938 147.117 -109.011 83.7448 433.491 51.7314 -372.694 -58.0586 -1279.69 PRESSAVG: 1561600 461.209 38.2969 -27.5371 38.2969 528.482 43.8419 -22.1471 30.5554 -1062.48 GPRESSAVG: 1561600 465.281 38.1983 -25.37 47.4863 526.405 44.6014 -32.8341 35.6506 -1053.51 ENERGY: 1561600 6427.9847 12161.4202 5058.3245 256.1519 -113533.4230 1241.7779 1.7623 0.0000 35112.5567 -53273.4448 307.6344 -88386.0015 -53095.6014 308.0361 -12534.2853 -211.0874 455002.4792 -24.2637 -20.6071 SMD 1561700 -16.3236 -6.28137 -10.7817 0 -0 188.517 PRESSURE: 1561700 -11955.5 255.369 121.497 255.369 -11701 -177.997 117.04 -190.195 -12971 GPRESSURE: 1561700 283.899 179.329 222.795 -10.9804 432.131 -254.471 127.425 -26.8422 -901.054 PRESSAVG: 1561700 526.025 72.572 -47.8456 72.572 595.09 14.7634 -52.0126 0.430798 -1164.58 GPRESSAVG: 1561700 531.327 78.2533 -51.5989 72.59 588.934 20.9421 -45.3068 -1.94877 -1161.66 ENERGY: 1561700 6252.3530 12256.4431 5049.2926 250.1715 -113748.6268 1368.3112 1.4746 0.0000 35297.6725 -53272.9085 309.2563 -88570.5810 -53078.0004 308.9401 -12209.1471 -61.6750 454617.5913 -14.4887 -13.8000 SMD 1561800 -16.7326 -6.45405 -10.5225 0 -0 98.1425 PRESSURE: 1561800 -11867.5 69.0052 84.6122 69.0052 -12313.2 -93.1106 90.6427 -110.629 -13131 GPRESSURE: 1561800 646.591 53.2927 6.58319 148.172 334.077 81.5777 -35.6399 276.57 -1148.64 PRESSAVG: 1561800 542.528 141.912 59.9621 141.912 532.132 44.6059 62.5093 31.3335 -993.859 GPRESSAVG: 1561800 544.573 129.483 72.1383 141.954 536.43 44.1332 55.5594 40.4192 -1004.57 ENERGY: 1561800 6413.2393 12231.7250 5001.2029 244.5442 -113531.2380 1123.1778 2.1956 0.0000 35260.6432 -53254.5100 308.9318 -88515.1533 -53068.3521 308.4118 -12437.2304 -55.9917 455640.7764 26.9336 25.4771 SMD 1561900 -16.6824 -6.63352 -10.3096 0 -0 23.8178 PRESSURE: 1561900 -11984.4 389.92 -139.264 389.92 -11587.9 -273.282 -131.954 -289.348 -12977.3 GPRESSURE: 1561900 602.557 211.8 -96.8238 130.298 564.491 -262.673 -106.056 -130.442 -998.517 PRESSAVG: 1561900 549.256 113.611 118.729 113.611 502.645 15.9223 122.26 2.43784 -1045.29 GPRESSAVG: 1561900 542.077 111.808 112.341 118.499 508.201 4.60014 118.909 -10.099 -1044.42 ENERGY: 1561900 6430.7197 12195.9674 5046.5933 257.3081 -113542.9668 1269.7711 2.3696 0.0000 35154.2181 -53186.0195 307.9994 -88340.2376 -53000.2457 308.8523 -12183.1658 56.1774 455128.9002 2.2028 1.9518 SMD 1562000 -16.8643 -6.70105 -10.0002 0 0 -84.0083 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1562000 -12270.7 330.488 -258.51 330.488 -11717.9 -27.8024 -258.752 -54.5191 -13280.3 GPRESSURE: 1562000 183.13 171.225 -250.286 333.043 393.978 -3.19466 -184.884 134.343 -1257.72 PRESSAVG: 1562000 399.68 93.7749 -35.8154 93.7749 554.827 32.8299 -29.3592 9.76521 -989.764 GPRESSAVG: 1562000 401.189 102.445 -39.2071 93.3666 544.405 40.3664 -20.216 8.47685 -986.41 TIMING: 1562000 CPU: 6939.39, 0.0228558/step Wall: 6939.39, 0.0228558/step, 36.1693 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1562000 6394.0171 12175.9071 5020.5754 253.5872 -113440.2648 1115.0608 3.8459 0.0000 35318.5511 -53158.7202 309.4392 -88477.2713 -52970.0001 308.5456 -12422.9645 -226.8714 455365.8894 -11.7521 -13.6049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1562000 WRITING COORDINATES TO DCD FILE AT STEP 1562000 WRITING COORDINATES TO RESTART FILE AT STEP 1562000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1562000 FINISHED WRITING RESTART VELOCITIES SMD 1562100 -16.9493 -6.40105 -10.0079 0 0 -81.6595 PRESSURE: 1562100 -11833.3 485.386 -64.2154 485.386 -11896.4 -84.3538 -60.6321 -100.867 -13351.6 GPRESSURE: 1562100 666.523 218.702 -65.8416 198.046 492.249 31.2306 -193.556 1.80194 -1231.41 PRESSAVG: 1562100 520.874 126.537 -28.6593 126.537 534.538 16.7813 -27.0517 -4.27667 -1101.21 GPRESSAVG: 1562100 519.815 122.901 -30.1171 115.816 535.075 11.0587 -20.7842 3.30644 -1099.58 ENERGY: 1562100 6379.2753 12194.5082 4966.4689 249.2843 -113470.3124 1245.0759 1.9456 0.0000 35305.0957 -53128.6586 309.3213 -88433.7542 -52943.3271 309.0931 -12360.4492 -24.2123 454145.0164 -15.2669 -14.8974 SMD 1562200 -16.332 -6.43859 -10.4789 0 -0 81.5957 PRESSURE: 1562200 -11073.8 304.235 -356.871 304.235 -11405.4 182.25 -354.213 167.112 -13209.4 GPRESSURE: 1562200 1247.1 -12.3675 -213.328 276.691 1057.05 27.3415 -144.679 33.7029 -894.367 PRESSAVG: 1562200 524.962 128.771 -37.3573 128.771 533.118 48.0082 -31.7914 30.4101 -1129.35 GPRESSAVG: 1562200 524.296 133.448 -32.5951 123.864 536.306 47.839 -44.7527 23.1715 -1132.1 ENERGY: 1562200 6436.3776 12239.5763 4997.5122 265.5719 -113354.6936 1057.2703 1.2211 0.0000 35251.6631 -53105.5012 308.8531 -88357.1643 -52919.2449 309.3748 -11896.1988 469.9278 454662.0906 -23.7571 -23.8330 SMD 1562300 -15.963 -6.39511 -10.7598 0 -0 178.851 PRESSURE: 1562300 -12135.5 276.084 -57.9157 276.084 -11904.7 115.224 -53.6088 109.255 -13404.6 GPRESSURE: 1562300 303.171 160.174 -51.4831 160.661 450.37 69.0198 75.2672 -70.8857 -1490.14 PRESSAVG: 1562300 551.216 129.476 7.85028 129.476 572.393 23.3756 13.4278 15.132 -1158.92 GPRESSAVG: 1562300 539.95 126.288 11.8431 139.779 570.587 23.6173 11.8946 22.8625 -1151.25 ENERGY: 1562300 6564.5229 12232.9515 4936.3856 253.2972 -113132.3028 920.1323 0.3675 0.0000 35120.6516 -53103.9942 307.7053 -88224.6459 -52920.4491 308.8948 -12481.6303 -245.5340 455131.5160 -11.7705 -13.5705 SMD 1562400 -16.0186 -6.6795 -10.7433 0 -0 172.77 PRESSURE: 1562400 -11748.9 -71.0042 -131.799 -71.0042 -11542.6 -30.1063 -133.044 -51.1814 -13774.7 GPRESSURE: 1562400 654.971 -59.4598 -26.9267 -117.621 525.765 -40.7975 -94.3638 -62.1806 -1563.64 PRESSAVG: 1562400 626.95 30.4776 47.022 30.4776 676.735 113.182 49.7913 98.2643 -1228.42 GPRESSAVG: 1562400 635.82 27.0109 30.2022 38.4226 677.668 113.339 69.0965 96.6412 -1236.59 ENERGY: 1562400 6413.1071 12249.0988 4989.8735 244.3364 -113439.5210 997.6230 1.2946 0.0000 35432.1862 -53112.0015 310.4348 -88544.1877 -52926.4730 309.5149 -12355.4073 -127.6345 454084.9822 25.0895 25.6319 SMD 1562500 -16.0796 -6.73824 -10.2431 0 0 -1.34476 PRESSURE: 1562500 -11364.3 225.5 -509.134 225.5 -11872.2 51.8534 -513.334 25.2724 -13265.2 GPRESSURE: 1562500 836.712 145.882 -395.469 266.072 359.916 160.962 -174.89 212.119 -1245.36 PRESSAVG: 1562500 458.894 5.25766 -29.9463 5.25766 636.749 2.53605 -33.3548 -21.7992 -1127 GPRESSAVG: 1562500 462.888 15.7898 -18.8411 -4.62987 634.045 7.17224 -46.5787 -16.3183 -1126.67 ENERGY: 1562500 6435.8649 12271.8082 4997.8144 227.2041 -113483.3817 1303.5303 2.4029 0.0000 35198.8514 -53045.9055 308.3904 -88244.7569 -52855.4981 309.2248 -12167.2147 -16.2450 454617.4318 -10.4508 -9.9138 SMD 1562600 -15.841 -6.75835 -10.5279 0 -0 97.2468 PRESSURE: 1562600 -11514.7 256.966 -48.2421 256.966 -11495.7 211.927 -48.3916 196.724 -12962.8 GPRESSURE: 1562600 653.863 277.082 -134.02 246.094 856.603 309.819 87.1505 102.83 -1206.23 PRESSAVG: 1562600 532.621 62.3885 -142.437 62.3885 653.593 -22.6603 -144.153 -40.6097 -1116.18 GPRESSAVG: 1562600 533.881 49.7479 -146.296 66.9317 659.682 -33.8315 -140.662 -39.3329 -1115.63 ENERGY: 1562600 6546.3583 12082.4252 4979.6850 240.2917 -113276.6395 1204.7935 0.9036 0.0000 35110.5781 -53111.6040 307.6170 -88222.1821 -52926.0992 308.8665 -11991.0500 101.4125 454921.8861 23.3432 25.9788 SMD 1562700 -16.2029 -6.58224 -10.868 0 -0 215.038 PRESSURE: 1562700 -11786.9 398.318 451.224 398.318 -11643.5 -35.1247 452.125 -56.7208 -13062.5 GPRESSURE: 1562700 514.983 394.723 289.778 234.16 740.862 80.5791 193.399 51.3184 -905.012 PRESSAVG: 1562700 535.505 78.2467 -32.7271 78.2467 698.247 -17.4469 -29.8206 -36.9589 -1186.9 GPRESSAVG: 1562700 531.656 86.8377 -31.1003 72.9361 703.195 -1.45541 -33.6677 -52.8205 -1188.09 ENERGY: 1562700 6357.9114 12112.7084 4947.1530 260.4964 -113653.1387 1382.7327 2.2222 0.0000 35396.2181 -53193.6966 310.1196 -88589.9147 -52999.5010 308.8859 -12164.3023 116.9446 454401.9962 15.6187 15.5880 SMD 1562800 -16.3874 -6.4852 -10.476 0 -0 78.5159 PRESSURE: 1562800 -11601.4 116.192 206.416 116.192 -11701.9 -170.219 207.402 -188.695 -12730.5 GPRESSURE: 1562800 675.585 -78.5518 107.036 -19.979 757.878 -177.701 129.738 -77.1664 -758.112 PRESSAVG: 1562800 477.587 68.2493 -28.477 68.2493 569.797 -57.1365 -23.9308 -76.6516 -1108.7 GPRESSAVG: 1562800 476.249 58.0789 -34.3112 68.4534 576.788 -74.6064 -24.0145 -58.0019 -1109.49 ENERGY: 1562800 6291.9666 12272.2736 4999.2563 260.6887 -113649.9885 1322.3593 1.9680 0.0000 35259.7042 -53241.7719 308.9236 -88501.4761 -53047.3066 308.9574 -12011.2524 225.1170 454809.2089 -20.4391 -18.8186 SMD 1562900 -16.3502 -6.23916 -10.3727 0 -0 42.2639 PRESSURE: 1562900 -12486.1 228.066 458.259 228.066 -11974.5 -270.013 459.666 -288.128 -13236 GPRESSURE: 1562900 20.5217 158.53 311.746 234.853 418.959 -6.7726 135.962 -304.053 -1269.68 PRESSAVG: 1562900 507.366 65.3401 94.2159 65.3401 688.496 -23.4618 93.8576 -42.6378 -1143.19 GPRESSAVG: 1562900 520.043 68.7109 99.6741 74.2705 671.796 -5.9195 91.8279 -50.5095 -1137.33 ENERGY: 1562900 6464.8789 12323.8792 5072.4667 255.8736 -113436.0301 1120.7745 2.1896 0.0000 34995.9046 -53200.0632 306.6124 -88195.9678 -53019.9026 308.3944 -12565.5272 -276.7318 455232.8909 17.5589 18.1705 SMD 1563000 -16.3389 -5.95026 -10.6091 0 -0 124.061 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1563000 -11636.6 395.881 53.5976 395.881 -11658.4 -251.52 57.2178 -280.059 -13040.2 GPRESSURE: 1563000 783.815 296.083 -4.30409 83.9048 762.045 39.2746 -19.4244 33.7764 -720.974 PRESSAVG: 1563000 462.234 101.374 35.2919 101.374 561.801 21.6367 39.2789 -5.41553 -1138.28 GPRESSAVG: 1563000 456.116 103.968 41.6691 95.907 568.919 13.7749 37.0581 -9.70607 -1138.3 TIMING: 1563000 CPU: 6962.28, 0.0228906/step Wall: 6962.28, 0.0228906/step, 36.218 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1563000 6335.5804 12375.4454 5019.8126 257.7105 -113499.9873 1271.9247 3.6290 0.0000 35053.0503 -53182.8343 307.1130 -88235.8846 -52994.8197 308.8846 -12111.7297 274.9619 455023.0779 -38.0813 -37.7543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1563000 WRITING COORDINATES TO DCD FILE AT STEP 1563000 WRITING COORDINATES TO RESTART FILE AT STEP 1563000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1563000 FINISHED WRITING RESTART VELOCITIES SMD 1563100 -16.4662 -6.01839 -10.4468 0 -0 67.3353 PRESSURE: 1563100 -11606.4 -129.643 330.294 -129.643 -11554.8 -36.025 337.119 -78.1047 -12880.2 GPRESSURE: 1563100 668.866 -163.564 246.621 -209.022 846.785 -43.8146 -48.2173 -100.222 -719.808 PRESSAVG: 1563100 557.034 69.0125 40.5262 69.0125 559.153 -58.3795 47.2656 -92.9007 -1040.83 GPRESSAVG: 1563100 549.428 66.4774 39.8928 67.8155 553.904 -55.9147 45.7815 -84.3897 -1034.11 ENERGY: 1563100 6381.2303 12259.5415 5002.8630 262.5354 -113783.4914 1531.6985 4.9022 0.0000 35245.2418 -53095.4786 308.7969 -88340.7204 -52909.4217 308.6718 -12013.8011 265.2812 454055.3322 25.1174 23.0759 SMD 1563200 -16.409 -6.62837 -10.1418 0 0 -38.9848 PRESSURE: 1563200 -12325.7 -59.159 596.244 -59.159 -10966.9 -123.108 608.159 -146.675 -13305.5 GPRESSURE: 1563200 22.7964 -61.2731 242.608 -49.5336 830.858 -43.8581 370.132 -178.196 -1383.56 PRESSAVG: 1563200 427.665 15.3678 138.567 15.3678 748.52 -33.9567 147.383 -67.202 -1194.93 GPRESSAVG: 1563200 432.631 14.188 122.858 21.3721 740.831 -36.9264 149.074 -76.7971 -1194.96 ENERGY: 1563200 6397.3265 12341.8468 5007.5246 235.6981 -113388.2977 1081.4353 2.9215 0.0000 35256.2904 -53065.2545 308.8937 -88321.5450 -52881.7950 309.5706 -12199.3465 -176.6351 455466.2069 -6.2469 -7.1672 LDB: ============= START OF LOAD BALANCING ============== 6974.5 LDB: ============== END OF LOAD BALANCING =============== 6974.5 SMD 1563300 -16.0497 -6.74176 -9.93421 0 0 -111.439 PRESSURE: 1563300 -12071.2 257.013 -88.0383 257.013 -11121.8 330.483 -76.714 313.403 -13360.1 GPRESSURE: 1563300 603.614 195.888 43.7378 156.937 982.644 269.327 -77.2269 102.709 -1165.15 PRESSAVG: 1563300 426.063 37.2048 73.365 37.2048 817.408 12.4097 86.8495 -9.07573 -1193.74 GPRESSAVG: 1563300 428.337 42.3036 88.6081 41.9241 823.018 8.51038 90.2529 -17.5572 -1191.31 ENERGY: 1563300 6332.7967 12199.0685 5007.4530 245.8704 -113573.6196 1322.8654 2.2219 0.0000 35474.8972 -52988.4464 310.8090 -88463.3436 -52796.9329 309.5565 -12184.3583 140.3700 454864.2316 16.5761 20.0135 LDB: ============= START OF LOAD BALANCING ============== 6976.78 LDB: TIME 6976.78 LOAD: AVG 1.50594 MAX 1.56116 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22347 LDB: TIME 6976.78 LOAD: AVG 1.50594 MAX 1.56116 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22347 LDB: ============== END OF LOAD BALANCING =============== 6976.78 SMD 1563400 -16.2274 -6.58957 -10.2459 0 0 -3.49954 PRESSURE: 1563400 -11812.7 80.7126 -234.687 80.7126 -11354.8 300.288 -230.42 279.447 -14170.8 GPRESSURE: 1563400 449.415 132.692 -178.469 340.012 610.021 229.908 -195.573 144.104 -1848.01 PRESSAVG: 1563400 570.04 -21.6079 123.683 -21.6079 680.85 75.6536 129.798 57.3226 -1263.33 GPRESSAVG: 1563400 564.339 -17.4252 120.415 -29.0913 680.831 80.4189 129.488 53.1973 -1272.55 ENERGY: 1563400 6427.5171 12419.4465 4965.0672 240.7551 -113335.7511 1049.1079 1.8610 0.0000 35245.4168 -52986.5796 308.7984 -88231.9964 -52799.5484 309.4776 -12446.0830 -262.8568 456077.0449 -4.1475 -9.1253 SMD 1563500 -16.5345 -6.29955 -10.6355 0 -0 131.482 PRESSURE: 1563500 -11654.9 -167.932 246.886 -167.932 -11068.5 -147.826 248.681 -174.046 -13663.6 GPRESSURE: 1563500 811.797 -14.3902 172.617 13.7034 1123.4 -164.751 224.867 -216.468 -1170.49 PRESSAVG: 1563500 638.693 -29.3105 121.025 -29.3105 609.878 -89.4531 123.159 -111.444 -1289.59 GPRESSAVG: 1563500 640.984 -35.412 124.079 -29.4505 617.077 -100.793 129.426 -87.2441 -1291.88 ENERGY: 1563500 6398.4219 12246.7564 5064.9756 252.3538 -113919.5545 1403.6484 2.6490 0.0000 35490.4324 -53060.3169 310.9451 -88550.7493 -52874.7631 309.9316 -12128.9959 254.9011 454085.3470 -13.6725 -11.2740 SMD 1563600 -16.817 -6.09081 -10.6995 0 -0 153.374 PRESSURE: 1563600 -11403.1 -79.9631 -254.32 -79.9631 -11248.6 -277.942 -243.892 -304.787 -13671.4 GPRESSURE: 1563600 754.554 114.631 -229.348 23.7471 951.058 -144.001 -148.184 -271.003 -1194.6 PRESSAVG: 1563600 699.216 -119.152 48.4172 -119.152 566.439 -53.2402 56.6815 -78.5263 -1313.83 GPRESSAVG: 1563600 701.21 -119.083 40.7062 -121.33 570.076 -41.8689 47.8557 -95.3589 -1307.16 ENERGY: 1563600 6466.7289 12234.1071 5043.8644 261.4949 -113706.1923 1292.0452 2.5963 0.0000 35289.4539 -53115.9016 309.1842 -88405.3555 -52935.5438 310.7699 -12107.6706 170.3389 455179.2515 -16.0599 -11.9589 SMD 1563700 -16.6044 -5.6334 -10.7819 0 -0 181.666 PRESSURE: 1563700 -11484.9 109.848 295.173 109.848 -11602.9 -175.176 313.326 -192.86 -13884.7 GPRESSURE: 1563700 693.204 203.715 214.954 -50.3605 640.772 26.4477 66.7046 -19.1921 -1456.14 PRESSAVG: 1563700 669.114 56.2166 69.8495 56.2166 722.214 -179.025 84.2783 -199.968 -1326.76 GPRESSAVG: 1563700 668.514 54.288 77.3809 61.4359 713.454 -176.635 78.924 -202.704 -1329.7 ENERGY: 1563700 6423.8051 12292.6458 5073.0642 242.1214 -113378.8497 1066.1298 3.2236 0.0000 35213.2010 -53064.6589 308.5162 -88277.8598 -52878.1166 309.1242 -12324.1753 -40.7205 455882.5434 21.5230 17.4233 SMD 1563800 -16.7199 -5.57158 -10.6293 0 -0 128.298 PRESSURE: 1563800 -12005.8 439.798 -38.9728 439.798 -11591.7 -83.5304 -19.5091 -101.268 -13726.1 GPRESSURE: 1563800 151.389 308.395 32.7526 292.155 609.481 -96.752 -63.0233 -206.839 -1559.06 PRESSAVG: 1563800 573.746 37.9206 174.335 37.9206 713.198 -126.061 195.01 -143.447 -1334.35 GPRESSAVG: 1563800 567.163 34.3178 172.995 41.3742 723.05 -126.591 199.376 -134.434 -1340.7 ENERGY: 1563800 6463.6889 12217.2563 5025.8459 255.4458 -113283.7651 1038.8178 5.2424 0.0000 35185.4442 -53092.0239 308.2730 -88277.4681 -52904.8849 308.7018 -12441.2034 -266.0620 455641.8237 -15.8036 -16.8277 SMD 1563900 -16.6207 -5.99195 -10.5663 0 -0 106.071 PRESSURE: 1563900 -11981.2 173.031 361.459 173.031 -11353.4 -291.784 378.386 -313.834 -13455 GPRESSURE: 1563900 301.632 172.453 205.117 141.135 632.726 -280.718 164.582 -204.265 -1293.86 PRESSAVG: 1563900 599.899 121.805 64.6277 121.805 712.621 -56.5044 83.7864 -73.6188 -1297.23 GPRESSAVG: 1563900 601.048 127.422 67.716 109.409 706.508 -49.2841 80.1246 -81.0305 -1293.86 ENERGY: 1563900 6492.1939 12323.1123 5022.8933 264.1745 -113517.0649 1068.3324 4.7740 0.0000 35290.9680 -53050.6166 309.1975 -88341.5846 -52869.1532 309.3525 -12263.1992 -119.8353 455108.7713 5.0958 4.5652 SMD 1564000 -16.2792 -6.28802 -10.4064 0 -0 50.1649 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1564000 -11935.1 15.2434 30.2964 15.2434 -12064.2 -522.132 42.9218 -548.403 -13211.6 GPRESSURE: 1564000 727.767 206.089 163.096 38.5797 463.229 -277.122 74.256 -289.811 -1051.41 PRESSAVG: 1564000 587.308 77.6167 74.3526 77.6167 703.128 -225.569 88.6676 -250.586 -1302.68 GPRESSAVG: 1564000 591.746 76.8666 66.3973 83.8811 701.095 -231.113 96.7897 -247.338 -1299.44 TIMING: 1564000 CPU: 6985.18, 0.0229022/step Wall: 6985.18, 0.0229022/step, 36.23 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1564000 6408.5461 12264.4188 4983.8599 253.5389 -113411.7029 1156.1809 3.7697 0.0000 35249.5363 -53091.8523 308.8345 -88341.3886 -52909.7249 309.4997 -12403.6370 46.5274 454898.1188 -4.0804 -2.1981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1564000 WRITING COORDINATES TO DCD FILE AT STEP 1564000 WRITING COORDINATES TO RESTART FILE AT STEP 1564000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1564000 FINISHED WRITING RESTART VELOCITIES SMD 1564100 -16.3713 -6.74375 -10.5879 0 -0 112.878 PRESSURE: 1564100 -11807.5 -240.914 -110.14 -240.914 -11546.3 70.8977 -95.9341 33.8249 -13605.9 GPRESSURE: 1564100 631.691 -180.641 97.7686 -256.1 699.039 131.745 118.161 -48.4694 -1354.69 PRESSAVG: 1564100 493.651 38.4609 -53.6835 38.4609 695.069 -134.832 -39.5111 -169.709 -1217.51 GPRESSAVG: 1564100 492.971 33.8908 -51.8503 34.1091 690.791 -144.764 -43.6824 -158.027 -1221.17 ENERGY: 1564100 6409.1474 12267.6518 5089.6325 266.3697 -113407.9247 1179.1971 7.1154 0.0000 34989.8768 -53198.9339 306.5595 -88188.8108 -53019.5048 309.5587 -12319.9160 -7.9885 454061.2509 -9.5981 -12.4686 SMD 1564200 -16.2966 -6.55289 -10.5078 0 -0 84.6931 PRESSURE: 1564200 -12113.9 -369.243 20.6284 -369.243 -11954.3 -40.2657 41.6468 -78.4066 -13781.4 GPRESSURE: 1564200 190.214 -246.061 141.751 -207.08 111.861 -116.455 115.129 10.8064 -1560.78 PRESSAVG: 1564200 595.636 -17.0084 -67.6191 -17.0084 605.976 78.642 -51.7035 42.6301 -1213.01 GPRESSAVG: 1564200 587.992 -1.52797 -64.1703 -5.20072 603.918 80.8175 -52.1596 42.0152 -1207.69 ENERGY: 1564200 6426.9296 12255.6171 4976.4627 245.9064 -113341.5679 843.9390 6.7648 0.0000 35260.1581 -53325.7901 308.9276 -88585.9482 -53143.3759 308.4844 -12616.5452 -419.5681 454482.0827 -3.7994 -5.2598 SMD 1564300 -16.2102 -6.89063 -10.687 0 -0 146.61 PRESSURE: 1564300 -12090.5 186.258 -171.704 186.258 -11432.2 25.0959 -151.778 -15.3427 -13694.2 GPRESSURE: 1564300 423.644 203.056 -101.076 88.7337 758.472 146.416 -164.944 196.992 -1476.32 PRESSAVG: 1564300 548.376 -61.3607 -95.7852 -61.3607 758.981 83.314 -74.5031 44.156 -1256.31 GPRESSAVG: 1564300 551.799 -72.0956 -92.3948 -70.3699 766.787 85.0909 -71.488 39.3522 -1256.79 ENERGY: 1564300 6371.9527 12199.0747 4998.4642 246.0544 -113763.1702 1245.7805 6.7699 0.0000 35269.6958 -53425.3780 309.0111 -88695.0738 -53236.2248 309.0016 -12405.6455 -98.0671 453902.0973 17.0155 20.5984 SMD 1564400 -16.5856 -7.06253 -10.0622 0 0 -70.808 PRESSURE: 1564400 -11735.1 43.2276 -92.2191 43.2276 -11265.8 -55.2757 -66.1514 -94.2228 -13097.4 GPRESSURE: 1564400 610.016 137.701 -112.87 59.3654 614.307 130.214 -26.8216 7.58915 -968.296 PRESSAVG: 1564400 598.315 31.5989 -10.3739 31.5989 637.963 -54.1251 13.6071 -95.7114 -1305.26 GPRESSAVG: 1564400 595.613 28.4692 -17.6287 29.287 634.8 -49.9267 16.1522 -102.4 -1299.82 ENERGY: 1564400 6502.4485 12096.2977 4983.7007 230.8667 -113608.1124 1088.6674 6.3578 0.0000 35288.3119 -53411.4615 309.1742 -88699.7734 -53229.5549 308.5106 -12032.7865 85.3422 454706.9437 -22.9938 -23.1342 SMD 1564500 -16.7862 -6.70709 -9.88325 0 0 -133.314 PRESSURE: 1564500 -11454.4 382.006 3.00297 382.006 -10756.8 -488.173 28.4004 -536.451 -12952.5 GPRESSURE: 1564500 817.274 342.388 -68.7352 174.847 1226.28 -127.221 175.947 -431.617 -818.843 PRESSAVG: 1564500 537.874 -23.2325 20.4863 -23.2325 693.42 28.6028 47.1086 -14.7332 -1198.11 GPRESSAVG: 1564500 537.018 -17.7191 10.7497 -15.499 694.748 17.8903 39.293 -8.82303 -1202.68 ENERGY: 1564500 6422.5167 12197.8314 5000.2484 244.0177 -113794.0919 1361.1927 6.6072 0.0000 35177.2970 -53384.3808 308.2016 -88561.6778 -53199.2905 308.8490 -11721.2300 408.2359 453807.0050 11.0610 9.6937 SMD 1564600 -16.6776 -6.90513 -10.4063 0 -0 48.0336 PRESSURE: 1564600 -11715.5 108.561 255.353 108.561 -11288.3 -253.381 278.834 -297.897 -13040.5 GPRESSURE: 1564600 525.91 166.188 134.627 67.3199 599.53 -136.47 109.848 -175.482 -979.636 PRESSAVG: 1564600 454.406 169.263 42.1206 169.263 722.23 18.177 66.1166 -27.2082 -1204.95 GPRESSAVG: 1564600 460.78 167.912 53.6599 163.285 726.092 23.981 72.6858 -25.9351 -1202.81 ENERGY: 1564600 6349.9184 12289.0494 4994.3075 235.3958 -113890.5762 1363.1103 6.8679 0.0000 35309.0577 -53342.8692 309.3560 -88651.9269 -53156.5852 309.0192 -12014.7850 48.6015 454321.2465 -9.4392 -5.3127 SMD 1564700 -16.4031 -6.74482 -10.1348 0 0 -46.6176 PRESSURE: 1564700 -11579.5 308.562 223.03 308.562 -10372.2 25.9086 243.281 -4.63519 -13235.8 GPRESSURE: 1564700 786.604 292.167 129.958 157.86 1478.06 65.9062 149.497 -12.1332 -1044.61 PRESSAVG: 1564700 392.04 72.7352 92.8534 72.7352 693.161 45.2416 116.471 6.24175 -1106.88 GPRESSAVG: 1564700 394.948 67.6437 90.2738 76.1509 692.429 49.6681 120.373 -8.98691 -1104.71 ENERGY: 1564700 6415.8998 12182.3686 5007.6930 244.2894 -113780.5561 1493.0410 4.2554 0.0000 35185.0482 -53247.9606 308.2695 -88433.0089 -53070.0869 308.7926 -11729.1950 406.6849 453745.4636 -7.2263 -5.7789 SMD 1564800 -17.028 -6.38886 -9.96033 0 0 -107.578 PRESSURE: 1564800 -11669.2 189.475 -253.134 189.475 -11280.8 -44.8467 -233.373 -77.0277 -13549.3 GPRESSURE: 1564800 752.019 142.351 -3.16778 18.5941 878.093 -245.078 74.6756 -249.012 -1205.4 PRESSAVG: 1564800 600.961 101.634 14.6058 101.634 647.94 -13.8944 34.4256 -44.061 -1190.67 GPRESSAVG: 1564800 597.525 107.122 19.5429 102.505 651.863 -24.4161 22.8211 -36.9989 -1195.92 ENERGY: 1564800 6492.2650 12247.1440 4977.7237 242.6439 -113603.6466 1224.3508 4.3829 0.0000 35148.8516 -53266.2847 307.9524 -88415.1363 -53084.8575 309.3708 -12166.4325 141.5701 454034.0838 19.4095 17.8229 SMD 1564900 -16.9053 -6.22169 -10.4524 0 -0 63.0295 PRESSURE: 1564900 -12174.2 -416.946 -207.172 -416.946 -11889.5 483.155 -184.056 451.705 -13714.3 GPRESSURE: 1564900 400.699 -415.003 -149.9 -228.645 505.898 454.539 -43.5691 419.36 -1363.82 PRESSAVG: 1564900 599.496 -36.4052 -6.21366 -36.4052 650.741 69.6761 16.4823 39.6767 -1291.15 GPRESSAVG: 1564900 611.92 -32.323 -1.43253 -37.6413 645.616 71.6883 23.8048 52.1841 -1292.28 ENERGY: 1564900 6478.5971 12219.1780 5029.8735 250.3541 -113785.9261 1283.2574 5.2139 0.0000 35312.2054 -53207.2466 309.3836 -88519.4520 -53021.7212 309.3851 -12592.6824 -152.4085 454923.5623 -13.6366 -11.5831 SMD 1565000 -16.5338 -6.21868 -10.85 0 -0 200.805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1565000 -11929.7 -0.623544 -171.566 -0.623544 -12122.8 145.939 -151.816 116.244 -14065.9 GPRESSURE: 1565000 532.022 -158.94 -104.422 -18.0222 224.891 76.1437 -23.1462 106.886 -1568.51 PRESSAVG: 1565000 547.315 7.47161 17.2075 7.47161 605.77 -7.13149 40.5375 -36.2381 -1148.83 GPRESSAVG: 1565000 545.475 -3.08717 15.7176 9.84239 603.784 0.762491 47.5513 -46.0046 -1152.59 TIMING: 1565000 CPU: 7008.21, 0.0230286/step Wall: 7008.21, 0.0230286/step, 36.4235 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1565000 6419.0522 12233.4563 5007.4221 246.3749 -113509.7726 1254.9619 6.0190 0.0000 35205.8865 -53136.5997 308.4521 -88342.4862 -52950.3927 309.1574 -12706.1276 -270.5329 454828.3250 1.4193 -1.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1565000 WRITING COORDINATES TO DCD FILE AT STEP 1565000 WRITING COORDINATES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART VELOCITIES SMD 1565100 -16.4804 -6.08475 -10.7472 0 -0 164.728 PRESSURE: 1565100 -11949 60.1102 -187.614 60.1102 -11235.4 134.275 -173.629 108.047 -13877.5 GPRESSURE: 1565100 629.296 -87.8414 -248.064 65.2674 1105.43 -38.0431 -236.218 19.4373 -1307.75 PRESSAVG: 1565100 641.19 59.8489 -73.118 59.8489 650.392 44.9654 -53.5969 17.6258 -1225.96 GPRESSAVG: 1565100 626.322 68.0661 -82.4501 49.0932 649.806 44.3202 -57.9361 22.2825 -1227.9 ENERGY: 1565100 6417.6875 12255.9429 5061.9363 245.0012 -113496.3295 1203.2237 4.1324 0.0000 35126.9226 -53181.4829 307.7602 -88308.4055 -52999.7723 308.5247 -12353.9451 142.3263 454027.1336 21.8747 16.0766 SMD 1565200 -16.6293 -6.11283 -10.5367 0 -0 91.2757 PRESSURE: 1565200 -11657.6 273.835 -162.722 273.835 -11779 236.223 -152.317 214.626 -13398.7 GPRESSURE: 1565200 657.453 184.279 -77.5955 104.286 551.987 197.106 -46.6852 110.594 -1202.2 PRESSAVG: 1565200 614.82 -42.2643 -52.9 -42.2643 618.409 -15.5149 -39.734 -41.8764 -1240.98 GPRESSAVG: 1565200 611.43 -45.3076 -57.0071 -44.3415 618.637 -14.1799 -43.0856 -52.4131 -1237.03 ENERGY: 1565200 6380.6975 12212.0902 5011.4068 241.1975 -113307.9268 1103.5208 2.9574 0.0000 35235.9377 -53120.1190 308.7154 -88356.0567 -52931.6913 309.2310 -12278.4726 2.4140 454315.4407 -2.5832 -2.3222 SMD 1565300 -16.6432 -5.90516 -10.3393 0 -0 22.3316 PRESSURE: 1565300 -11700.4 216.702 43.5799 216.702 -11032.7 -296.053 54.2571 -309.303 -13066.2 GPRESSURE: 1565300 817.096 218.043 77.7925 175.337 781.411 -271.685 -60.1268 -154.193 -1111.87 PRESSAVG: 1565300 493.466 59.8352 9.17363 59.8352 651.82 38.0609 18.1737 21.194 -1125.55 GPRESSAVG: 1565300 495.516 50.5424 17.6353 83.4533 653.264 34.6476 15.6275 17.3478 -1130.36 ENERGY: 1565300 6386.9552 12274.7621 5076.2636 261.7149 -113306.3464 1150.5291 1.7386 0.0000 34941.9016 -53212.4813 306.1392 -88154.3829 -53018.9912 307.9961 -11933.1226 162.2120 454861.8627 6.5780 6.1398 SMD 1565400 -16.4619 -5.86825 -10.6582 0 -0 132.772 PRESSURE: 1565400 -12021 -151.755 63.06 -151.755 -11744.8 219.422 72.0962 208.269 -13046.6 GPRESSURE: 1565400 373.133 69.5369 7.57576 -64.5855 578.969 210.033 141.334 204.755 -1165.52 PRESSAVG: 1565400 488.452 32.9475 89.8864 32.9475 587.036 2.73321 100.97 -7.65678 -1166.76 GPRESSAVG: 1565400 499.655 51.5164 96.3274 11.5746 583.008 -6.5372 96.6954 9.49099 -1172.02 ENERGY: 1565400 6434.2652 12105.4725 4989.1209 233.8545 -113341.3153 1130.7266 2.1437 0.0000 35198.2718 -53247.4602 308.3854 -88445.7320 -53061.7937 307.8383 -12270.7891 -71.1400 454394.8473 -30.4253 -29.7853 SMD 1565500 -16.3246 -6.12898 -10.4577 0 -0 62.7907 PRESSURE: 1565500 -11670.6 -455.223 68.0944 -455.223 -11707 19.7812 80.0031 1.13886 -13484.6 GPRESSURE: 1565500 674.902 -347.015 39.0464 -379.44 752.122 -69.7004 -33.9454 -3.33568 -1213.68 PRESSAVG: 1565500 659.66 -31.9641 -7.76235 -31.9641 520.911 -103.086 1.8469 -118.219 -1182.69 GPRESSAVG: 1565500 658.804 -46.6703 -17.0354 -26.5597 525.112 -94.2718 10.879 -123.445 -1172.66 ENERGY: 1565500 6470.6117 12156.0464 5021.7314 233.8287 -113498.3174 1183.4518 2.0415 0.0000 35231.2537 -53199.3523 308.6743 -88430.6060 -53012.1301 308.3500 -12287.3834 71.1160 454976.3159 -0.7067 3.7511 SMD 1565600 -16.1416 -6.26488 -10.485 0 -0 71.9034 PRESSURE: 1565600 -11942 -158.684 187.388 -158.684 -11871.6 -96.8986 192.001 -123.983 -13536.9 GPRESSURE: 1565600 457.468 41.2115 197.913 -64.6482 559.214 -67.2604 327.926 126.123 -1196.84 PRESSAVG: 1565600 691.205 -34.0893 48.6226 -34.0893 565.292 -10.1662 58.3336 -30.9646 -1142.27 GPRESSAVG: 1565600 687.99 -33.972 52.63 -28.2657 562.828 -14.6102 59.5305 -24.9611 -1145.49 ENERGY: 1565600 6462.1406 12206.7014 5049.9057 234.2605 -113572.7985 1345.9168 2.0650 0.0000 35057.9344 -53213.8742 307.1558 -88271.8086 -53025.7847 308.1366 -12450.1426 -60.0520 454959.8469 38.0763 35.1104 SMD 1565700 -16.3419 -6.20395 -9.82959 0 0 -156.124 PRESSURE: 1565700 -12044.4 -321.34 -8.2987 -321.34 -11845 -116.129 -3.4464 -140.469 -13229.9 GPRESSURE: 1565700 354.82 -2.35188 33.8809 -229.309 390.586 -215.889 60.309 -68.9407 -1320.08 PRESSAVG: 1565700 481.889 -31.3224 -49.093 -31.3224 652.94 -95.1687 -43.3492 -117.632 -1180.65 GPRESSAVG: 1565700 480.579 -34.2319 -49.5672 -39.3044 646.16 -92.534 -44.8911 -119.2 -1179.42 ENERGY: 1565700 6363.6890 12229.2502 5070.6010 239.7289 -113510.4553 1207.2373 2.1478 0.0000 35268.2243 -53129.5767 308.9982 -88397.8010 -52943.3775 308.2661 -12373.0906 -191.5577 455993.9519 -15.2750 -17.5588 SMD 1565800 -16.6713 -6.4608 -9.81488 0 0 -161.579 PRESSURE: 1565800 -12516.2 -132.766 130.871 -132.766 -12182.4 -6.3795 140.533 -27.8749 -12693.7 GPRESSURE: 1565800 38.9483 -117.329 88.4182 -16.2775 339.655 -21.7172 65.0634 -37.8498 -995.118 PRESSAVG: 1565800 502.616 -92.3497 54.1468 -92.3497 648.901 -39.257 60.8428 -61.4303 -1101.97 GPRESSAVG: 1565800 511.978 -78.1844 57.9955 -77.4217 649.27 -47.559 57.1837 -54.6665 -1105.53 ENERGY: 1565800 6435.7817 12222.9283 4950.2205 245.9077 -113508.1273 1337.5655 3.6169 0.0000 35141.5080 -53170.5988 307.8880 -88312.1068 -52983.1678 308.2147 -12464.1087 -205.5049 455140.5883 16.5166 18.5727 SMD 1565900 -16.6178 -6.34711 -10.0607 0 0 -76.5224 PRESSURE: 1565900 -11441.6 -292.081 21.8308 -292.081 -11594.2 176.953 34.7253 149.327 -12905.8 GPRESSURE: 1565900 759.547 8.34752 -2.13234 -23.4753 742.543 25.9545 216.662 -95.5515 -953.246 PRESSAVG: 1565900 432.617 -48.2798 46.4308 -48.2798 707.974 175.056 57.1816 150.5 -1084.73 GPRESSAVG: 1565900 424.733 -52.2063 30.4397 -55.0969 706.076 170.279 66.3454 141.497 -1082.34 ENERGY: 1565900 6372.3205 12236.5032 4958.6857 238.4789 -113298.4473 1162.6242 5.1639 0.0000 35136.7149 -53187.9562 307.8460 -88324.6710 -53007.5480 308.3513 -11980.5441 182.9480 454417.8532 18.6203 16.1575 SMD 1566000 -16.5791 -6.37384 -10.6102 0 -0 114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1566000 -11386.4 -262.493 182.962 -262.493 -11305.2 389.598 194.86 363.867 -12882.8 GPRESSURE: 1566000 692.993 93.8681 226.861 -210.923 632.038 322.941 111.632 173.403 -1035.19 PRESSAVG: 1566000 458.164 -46.5069 18.5936 -46.5069 575.727 195.229 32.5681 168.215 -1075.64 GPRESSAVG: 1566000 458.518 -47.185 23.9492 -51.5377 574.918 202.924 30.7418 165.482 -1078.33 TIMING: 1566000 CPU: 7031.14, 0.0229266/step Wall: 7031.14, 0.0229266/step, 36.2559 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1566000 6500.4193 12138.0331 4968.2287 256.0276 -113222.3901 1173.3265 5.1359 0.0000 34941.7892 -53239.4297 306.1382 -88181.2189 -53061.0680 308.1665 -11858.1469 96.6144 454878.7334 -13.9145 -14.9656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1566000 WRITING COORDINATES TO DCD FILE AT STEP 1566000 WRITING COORDINATES TO RESTART FILE AT STEP 1566000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1566000 FINISHED WRITING RESTART VELOCITIES SMD 1566100 -16.4561 -6.19795 -10.5567 0 -0 95.0971 PRESSURE: 1566100 -11852 76.4901 -204.394 76.4901 -11027.1 156.873 -198.02 128.142 -12418.8 GPRESSURE: 1566100 472.756 144.251 -122.348 232.953 793.52 83.4445 -25.827 47.9866 -840.101 PRESSAVG: 1566100 479.344 7.62713 8.0397 7.62713 684.756 183.598 16.6862 152.953 -1149.17 GPRESSAVG: 1566100 481.124 8.72812 19.0529 13.2122 690.876 189.202 11.4097 164.199 -1151.31 ENERGY: 1566100 6379.7981 12277.4464 4946.1479 237.2327 -113559.8435 1296.7803 5.5789 0.0000 35190.1847 -53226.6744 308.3145 -88416.8591 -53040.7322 307.9485 -11765.9564 142.0582 454735.2582 4.9766 6.8953 SMD 1566200 -16.3434 -6.75123 -10.4106 0 -0 43.9756 PRESSURE: 1566200 -11747.3 -69.0923 -50.3603 -69.0923 -11419.2 107.784 -42.675 84.559 -13181.4 GPRESSURE: 1566200 377.598 -73.3745 -61.0361 -8.66688 815.06 130.437 -97.8384 -10.3957 -1160.85 PRESSAVG: 1566200 484.609 -25.6684 25.4111 -25.6684 603.191 91.2245 34.1559 65.0467 -1095.53 GPRESSAVG: 1566200 490.889 -16.9215 16.6997 -34.8354 607.724 87.3334 33.8583 47.331 -1089.35 ENERGY: 1566200 6332.4395 12296.3199 5000.2919 237.7978 -113554.1397 1429.9892 4.3627 0.0000 35074.1488 -53178.7899 307.2979 -88252.9386 -52998.7098 309.2655 -12115.9323 10.6025 456049.6154 -2.5776 3.0878 SMD 1566300 -16.486 -7.05574 -10.3988 0 -0 39.5207 PRESSURE: 1566300 -11322.7 -70.2992 154.522 -70.2992 -11817.2 504.962 166.952 489.784 -13106.5 GPRESSURE: 1566300 890.571 3.91457 227.727 -40.0378 735.141 271.688 -138.322 281.354 -735.466 PRESSAVG: 1566300 610.72 -117.703 -3.11335 -117.703 601.857 168.321 8.45107 151.567 -1161.25 GPRESSAVG: 1566300 600.506 -126.373 2.35782 -101.752 611.392 163.032 4.24029 168.407 -1153.56 ENERGY: 1566300 6379.0787 12154.9074 4989.2480 232.1755 -113435.9434 1396.5606 4.2634 0.0000 35108.1036 -53171.6062 307.5954 -88279.7098 -52995.8937 308.4800 -12082.1135 296.7485 455549.4422 17.1102 19.4450 SMD 1566400 -16.1657 -6.8333 -10.4072 0 -0 42.1103 PRESSURE: 1566400 -12394.9 148.694 7.93142 148.694 -12299.3 237.424 17.3134 223.029 -12643.7 GPRESSURE: 1566400 383.244 84.9324 94.8477 133.616 566.84 222.406 110.851 160.332 -605.5 PRESSAVG: 1566400 441.075 -150.818 73.0695 -150.818 551.391 142.792 82.9034 128.565 -1079.98 GPRESSAVG: 1566400 446.805 -159.715 72.9158 -151.222 540.274 151.45 79.0796 120.979 -1092.31 ENERGY: 1566400 6368.2189 12400.8612 4963.8775 247.7967 -113856.6337 1415.8082 4.0252 0.0000 35270.9777 -53185.0682 309.0224 -88456.0459 -53007.6361 308.9036 -12445.9323 114.8613 455651.6131 -29.1706 -35.0757 SMD 1566500 -16.0988 -6.36621 -10.4158 0 -0 44.7353 PRESSURE: 1566500 -11984.5 -142.218 -167.476 -142.218 -11935.4 -17.1093 -163.102 -41.6016 -13404 GPRESSURE: 1566500 573.036 5.06017 61.5509 -40.8192 669.897 -81.7166 79.7753 -178.248 -1277.69 PRESSAVG: 1566500 609.215 -113.219 44.9269 -113.219 480.274 140.756 53.0969 120.251 -1134.7 GPRESSAVG: 1566500 609.259 -103.872 33.4846 -119.942 479.815 133.78 69.2379 113.841 -1134.16 ENERGY: 1566500 6381.7392 12192.4781 5000.7708 262.9894 -113393.0406 1177.5095 2.5052 0.0000 35183.6604 -53191.3880 308.2574 -88375.0484 -53006.4105 308.6976 -12441.3061 -11.5869 455323.3110 -15.0706 -15.0297 SMD 1566600 -16.6803 -6.51736 -10.738 0 -0 156.336 PRESSURE: 1566600 -11365 -191.873 -252.844 -191.873 -11543.1 281.204 -245.576 258.215 -13219.1 GPRESSURE: 1566600 962.439 -147.52 -234.076 -108.887 584.098 292.937 -12.7431 158.317 -939.262 PRESSAVG: 1566600 533.288 24.3235 -76.0636 24.3235 639.936 146.5 -68.485 122.023 -1127.62 GPRESSAVG: 1566600 527.826 20.0366 -59.6396 18.5462 632.98 156.024 -64.7393 126.394 -1122.27 ENERGY: 1566600 6378.1748 12300.6532 5029.0633 245.9474 -113493.8420 1344.0789 2.8294 0.0000 34985.1596 -53207.9355 306.5182 -88193.0951 -53030.1141 308.5675 -12042.4023 202.4250 454927.2691 15.2015 12.8450 SMD 1566700 -17.3084 -6.67865 -10.4693 0 -0 62.6325 PRESSURE: 1566700 -12284 -379.769 131.939 -379.769 -11822.7 52.734 138.619 36.7822 -13098 GPRESSURE: 1566700 355.577 0.157732 68.2848 -58.0571 393.206 66.9728 193.396 161.38 -1146.95 PRESSAVG: 1566700 544.009 -44.4746 -42.2907 -44.4746 630.431 117.69 -35.1641 99.1976 -1196.9 GPRESSAVG: 1566700 539.616 -44.1485 -50.1255 -39.0988 631.238 111.813 -41.8619 99.7324 -1191.61 ENERGY: 1566700 6402.1943 12152.5813 4982.2946 222.2766 -113487.9667 1353.5767 3.2858 0.0000 35090.9932 -53280.7641 307.4455 -88371.7572 -53092.3312 307.6506 -12401.5481 -132.7226 455725.3134 -7.4875 -6.9185 SMD 1566800 -17.3407 -6.43322 -10.3455 0 -0 19.2762 PRESSURE: 1566800 -11954.7 188.852 -262.172 188.852 -11181.6 23.0576 -252.4 9.46755 -12932 GPRESSURE: 1566800 547.487 90.1725 -83.2967 181.857 795.283 -90.937 -66.3 92.4285 -1060.36 PRESSAVG: 1566800 399.912 -56.4627 -26.3751 -56.4627 555.054 147.289 -18.5465 133.059 -1020.21 GPRESSAVG: 1566800 403.457 -57.8745 -23.0791 -62.147 549.127 151.32 -23.2561 128.511 -1030.67 ENERGY: 1566800 6299.0801 12154.5407 5043.0456 244.1614 -113737.5323 1487.7537 2.0235 0.0000 35137.3263 -53369.6010 307.8514 -88506.9273 -53180.2896 308.6029 -12022.7434 94.1381 454813.1673 -21.7477 -26.0287 SMD 1566900 -17.3737 -6.27607 -10.3216 0 -0 10.614 PRESSURE: 1566900 -11438 256.108 -140.844 256.108 -11563.6 99.127 -138.267 89.3271 -13503.3 GPRESSURE: 1566900 644.741 348.463 108.743 161.631 491.08 23.0457 3.60363 191.002 -1352.39 PRESSAVG: 1566900 592.975 -43.5177 -30.703 -43.5177 609.125 168.967 -24.2252 158.767 -1258.83 GPRESSAVG: 1566900 593.437 -32.8926 -31.1926 -37.8905 616.009 164.069 -18.4558 163.797 -1254.73 ENERGY: 1566900 6304.4581 12169.7582 5055.4594 229.5598 -113580.7299 1305.2270 2.2745 0.0000 35065.4048 -53448.5881 307.2213 -88513.9929 -53259.4636 307.6467 -12168.3006 -72.1911 455095.3967 -18.9093 -15.0937 SMD 1567000 -17.0982 -5.74351 -10.3683 0 -0 26.4983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1567000 -12064.4 5.64484 200.784 5.64484 -11416.2 -23.5139 207.654 -32.7793 -13715.9 GPRESSURE: 1567000 225.521 82.6864 224.714 -272.416 391.181 33.3077 71.3044 -122.384 -1493.51 PRESSAVG: 1567000 603.663 -1.44001 -119.634 -1.44001 621.445 27.6174 -114.229 18.537 -1249.97 GPRESSAVG: 1567000 608.204 -3.88783 -123.083 -17.8756 621.123 25.8545 -119.788 20.2923 -1240.67 TIMING: 1567000 CPU: 7054.05, 0.0229116/step Wall: 7054.05, 0.0229116/step, 36.2258 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1567000 6298.0952 12065.2184 4917.4081 236.0557 -113603.1227 1289.0642 3.6312 0.0000 35262.2108 -53531.4392 308.9456 -88793.6500 -53340.1756 307.9844 -12398.8576 -292.2699 455718.5095 -8.2874 -3.7827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1567000 WRITING COORDINATES TO DCD FILE AT STEP 1567000 WRITING COORDINATES TO RESTART FILE AT STEP 1567000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1567000 FINISHED WRITING RESTART VELOCITIES SMD 1567100 -16.7808 -5.67179 -10.7121 0 -0 145.6 PRESSURE: 1567100 -11754 -126.151 -194.924 -126.151 -11498 486.594 -196.275 470.705 -13292.5 GPRESSURE: 1567100 428.915 -47.7611 -114.28 139.73 569.252 328.094 -69.4614 170.335 -1139.86 PRESSAVG: 1567100 548.464 -47.3356 -116.527 -47.3356 673.311 35.8544 -112.627 21.9534 -1267.49 GPRESSAVG: 1567100 548.218 -54.2646 -114.817 -39.9905 677.814 34.317 -110.327 16.4743 -1271.48 ENERGY: 1567100 6297.1774 12279.1198 5030.9167 245.6449 -113383.3364 1136.3255 5.0463 0.0000 34902.7226 -53486.3832 305.7959 -88389.1058 -53298.3197 307.8372 -12181.4995 -47.2308 456238.8972 -15.2377 -15.1479 SMD 1567200 -16.5731 -6.37897 -10.0998 0 0 -67.4513 PRESSURE: 1567200 -12066.2 -129.113 -112.346 -129.113 -11694.5 -36.7428 -112.829 -58.2175 -13033.1 GPRESSURE: 1567200 552.245 -93.3194 -249.61 -221.181 580.468 -45.7265 -384.196 -50.3443 -912.8 PRESSAVG: 1567200 466.865 4.69211 -98.2034 4.69211 714.704 99.2995 -98.7321 79.2603 -1240.39 GPRESSAVG: 1567200 467.179 8.09198 -102.689 13.9374 722.424 109.561 -98.1133 79.7545 -1241.34 ENERGY: 1567200 6334.8903 12155.2556 5006.5313 227.7997 -113720.5469 1390.3493 3.3256 0.0000 35139.8584 -53462.5366 307.8736 -88602.3950 -53278.3039 307.5565 -12264.5822 73.3042 454945.2044 -19.6072 -17.2465 LDB: ============= START OF LOAD BALANCING ============== 7066.26 LDB: ============== END OF LOAD BALANCING =============== 7066.26 SMD 1567300 -16.2127 -7.02859 -10.0219 0 0 -94.8778 PRESSURE: 1567300 -11991.4 243.069 -54.4858 243.069 -11513.1 149.053 -53.9795 133.445 -13394.3 GPRESSURE: 1567300 517.137 61.9164 -273.198 107.661 558.576 90.5021 -48.2826 202.338 -1231.24 PRESSAVG: 1567300 546.553 -25.5644 -78.474 -25.5644 541.644 113.733 -78.1158 96.6581 -1050.53 GPRESSAVG: 1567300 546.113 -34.0676 -75.336 -35.4823 537.12 106.736 -76.4913 103.975 -1054.15 ENERGY: 1567300 6385.7271 12164.3982 4976.9409 239.6135 -113488.2636 1085.2391 2.2781 0.0000 35121.8415 -53512.2251 307.7157 -88634.0666 -53324.7708 308.2486 -12299.5721 -51.8429 456215.0864 12.5552 9.6949 LDB: ============= START OF LOAD BALANCING ============== 7068.57 LDB: TIME 7068.57 LOAD: AVG 1.5017 MAX 1.55859 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22022 LDB: TIME 7068.57 LOAD: AVG 1.5017 MAX 1.55859 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22022 LDB: ============== END OF LOAD BALANCING =============== 7068.58 SMD 1567400 -15.8622 -6.58958 -9.97465 0 0 -111.634 PRESSURE: 1567400 -11799.9 230.146 61.4754 230.146 -11640.2 -197.913 62.2751 -205.181 -13238.3 GPRESSURE: 1567400 629.268 -52.6134 -72.9698 105.618 897.928 -185.534 49.9973 -129.875 -951.854 PRESSAVG: 1567400 455.303 16.5925 -126.402 16.5925 717.232 75.0036 -123.93 60.5501 -1182.02 GPRESSAVG: 1567400 449.384 15.9795 -132.719 27.9668 720.433 77.2787 -123.283 62.13 -1177.38 ENERGY: 1567400 6324.3813 12169.9524 5052.0258 239.5435 -113640.3098 1383.9341 2.0114 0.0000 34946.2692 -53522.1922 306.1775 -88468.4613 -53337.8664 308.0749 -12226.1281 191.7808 455681.2336 -3.1607 -2.5223 SMD 1567500 -16.2539 -6.24302 -10.6967 0 -0 138.852 PRESSURE: 1567500 -12076.5 228.084 -407.288 228.084 -11792.3 -46.3724 -408.256 -55.6552 -12889.8 GPRESSURE: 1567500 510.284 72.0508 -305.238 102.543 894.517 -83.4904 -322.426 -53.0999 -494.977 PRESSAVG: 1567500 535.651 70.1909 -58.4483 70.1909 584.242 39.8341 -59.2264 30.3228 -1115.08 GPRESSAVG: 1567500 533.177 71.6022 -44.1803 63.831 586.442 34.0072 -60.0447 30.8791 -1123.59 ENERGY: 1567500 6329.9639 12109.8710 5060.6745 237.2467 -114078.9158 1584.4363 2.4652 0.0000 35257.9645 -53496.2936 308.9084 -88754.2582 -53313.4021 307.8675 -12252.8570 303.2748 454150.9317 1.6026 -1.3225 SMD 1567600 -17.0994 -5.99332 -10.1814 0 0 -40.5115 PRESSURE: 1567600 -11991.4 173.477 -295.519 173.477 -11907.5 86.69 -287.891 75.4843 -13115.4 GPRESSURE: 1567600 171.1 79.8687 -336.373 39.5764 386.892 273.227 -289.538 49.3459 -936.737 PRESSAVG: 1567600 556.065 79.02 -106.322 79.02 630.18 7.05371 -103.76 -3.18012 -1150 GPRESSAVG: 1567600 559.633 86.8058 -112.506 86.7185 623.113 12.5337 -106.919 10.2038 -1150.22 ENERGY: 1567600 6307.4832 12270.4241 5043.2294 250.8235 -113775.6798 1335.6416 2.8939 0.0000 35192.5395 -53372.6445 308.3351 -88565.1840 -53185.8313 308.5722 -12338.0867 -126.2488 455670.8867 12.0834 10.8406 SMD 1567700 -17.1012 -6.70858 -10.1641 0 0 -46.851 PRESSURE: 1567700 -11048.2 -129.853 -244.537 -129.853 -11567.2 -148.559 -243.301 -153.225 -13643.1 GPRESSURE: 1567700 1017.84 -52.52 -9.24418 -188.65 796.748 -65.7914 -1.52416 -148.036 -1152.14 PRESSAVG: 1567700 611.615 49.7112 -181.175 49.7112 635.772 34.7552 -177.069 23.7856 -1221.98 GPRESSAVG: 1567700 608.085 52.0059 -174.293 39.465 635.766 43.3681 -179.353 6.85943 -1217.6 ENERGY: 1567700 6328.8361 12187.3564 5009.7543 265.8794 -113968.2091 1560.3999 1.9844 0.0000 35200.3617 -53413.6369 308.4037 -88613.9986 -53222.1230 308.8731 -12086.1341 220.8170 455173.2066 8.4706 8.7515 SMD 1567800 -16.623 -6.59802 -10.4045 0 -0 36.3131 PRESSURE: 1567800 -11600.3 84.0872 -442.25 84.0872 -11667 128.444 -432.803 120.966 -13433.1 GPRESSURE: 1567800 449.609 16.8145 -173.59 -21.6773 630.526 116.14 -309.073 -44.9392 -1268.27 PRESSAVG: 1567800 608.375 -15.7721 -99.1933 -15.7721 665.661 1.91236 -93.2767 -3.61774 -1159.38 GPRESSAVG: 1567800 617.406 -25.0399 -93.9541 -1.96705 661.699 -11.288 -92.5137 -3.15594 -1161.51 ENERGY: 1567800 6347.8405 12266.8616 5062.4983 245.4179 -113637.4310 1217.0382 4.1763 0.0000 35135.5566 -53358.0414 307.8359 -88493.5981 -53174.4495 308.0588 -12233.4678 -62.7103 455995.1703 38.2168 39.1983 SMD 1567900 -16.369 -6.5078 -10.4144 0 -0 39.3835 PRESSURE: 1567900 -11677.3 7.3277 -5.64551 7.3277 -11251.4 208.309 4.92606 200.681 -12878.4 GPRESSURE: 1567900 501.005 -123.002 8.24261 86.1714 849.3 55.3816 139.423 268.304 -1147.91 PRESSAVG: 1567900 500.83 69.2888 -93.6168 69.2888 680.29 -55.1411 -85.2837 -59.7956 -1198.8 GPRESSAVG: 1567900 496.12 72.3816 -104.379 50.6714 688.828 -53.125 -82.6311 -48.818 -1202.9 ENERGY: 1567900 6380.1107 12190.5394 5008.2506 233.5327 -113639.8813 1423.5759 2.8201 0.0000 35041.2886 -53359.7633 307.0100 -88401.0519 -53172.5519 308.7840 -11935.7363 67.4658 455474.0012 -5.8949 -5.9841 SMD 1568000 -16.6681 -6.73603 -10.5035 0 -0 70.0023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1568000 -11837 328.358 52.2731 328.358 -11230 44.1992 61.4262 35.5564 -13101.5 GPRESSURE: 1568000 666.309 452.597 -41.2672 374.011 851.187 62.2441 103.639 -84.9499 -1199.29 PRESSAVG: 1568000 438.358 58.0311 -92.4712 58.0311 718.247 28.715 -82.8055 20.6143 -1159.18 GPRESSAVG: 1568000 446.815 56.1954 -96.9104 56.8215 717.693 32.0355 -82.0404 3.84319 -1153.68 TIMING: 1568000 CPU: 7077.03, 0.0229804/step Wall: 7077.03, 0.0229804/step, 36.3282 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1568000 6363.3363 12225.0645 5031.9107 249.4907 -113419.0069 1285.7520 1.8368 0.0000 35009.9459 -53251.6698 306.7354 -88261.6158 -53064.7369 308.1965 -12056.1508 106.0682 455409.3802 -0.8579 3.6078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1568000 WRITING COORDINATES TO DCD FILE AT STEP 1568000 WRITING COORDINATES TO RESTART FILE AT STEP 1568000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1568000 FINISHED WRITING RESTART VELOCITIES SMD 1568100 -16.6411 -6.63044 -10.3349 0 -0 11.0977 PRESSURE: 1568100 -11740.4 125.636 203.212 125.636 -11524.2 -48.6069 216.7 -51.2097 -13494.6 GPRESSURE: 1568100 799.38 132.894 146.313 148.196 624.497 -86.1176 173.897 -161.182 -1288.37 PRESSAVG: 1568100 467.53 86.5917 17.7079 86.5917 681.488 55.2293 29.229 48.7832 -1139.62 GPRESSAVG: 1568100 465.765 83.6971 27.3786 103.401 671.283 49.3692 29.5105 60.1155 -1135.59 ENERGY: 1568100 6382.7751 12271.1575 5049.4275 259.8858 -113518.4142 1286.7489 1.6225 0.0000 35014.5086 -53252.2883 306.7753 -88266.7969 -53068.8944 308.0000 -12253.0568 45.1677 455136.2528 3.1333 0.4874 SMD 1568200 -16.1676 -6.1654 -10.4651 0 -0 55.9735 PRESSURE: 1568200 -11839.2 -14.9208 2.81806 -14.9208 -11524.3 -64.8282 9.59724 -63.4944 -13214.7 GPRESSURE: 1568200 600.314 -198.917 28.7198 -62.4625 672.56 37.5876 -3.82867 -51.1217 -1072.94 PRESSAVG: 1568200 651.951 136.816 -21.3928 136.816 616.053 88.9993 -10.0744 89.921 -1319.95 GPRESSAVG: 1568200 638.471 140.845 -28.4903 119.36 616.215 93.0857 -14.5577 86.4191 -1321.64 ENERGY: 1568200 6411.8527 12275.0963 5002.2403 261.3911 -113520.6999 1214.2448 1.0391 0.0000 35095.5446 -53259.2910 307.4853 -88354.8356 -53076.2822 308.2513 -12192.7406 66.6434 455808.9789 -17.3152 -22.3166 SMD 1568300 -16.358 -6.07924 -10.6141 0 -0 107.392 PRESSURE: 1568300 -11558.4 -106.971 -210.245 -106.971 -11611.1 -245.085 -204.928 -242.385 -13083 GPRESSURE: 1568300 625.381 -444.088 -204.124 8.24562 212.576 -133.218 -243.801 -224.588 -1044.23 PRESSAVG: 1568300 659.726 51.7993 58.8217 51.7993 541.073 -26.8806 63.6384 -23.1006 -1170.39 GPRESSAVG: 1568300 660.797 55.2701 50.5817 54.1949 540.952 -34.0072 74.58 -26.9848 -1166.68 ENERGY: 1568300 6365.4362 12244.0002 4952.6198 232.8423 -113668.1126 1301.9972 1.7988 0.0000 35274.1914 -53295.2268 309.0505 -88569.4182 -53105.7403 308.6788 -12084.1690 -68.7561 456447.6346 10.1359 11.6900 SMD 1568400 -16.5503 -6.0494 -10.2811 0 0 -8.63678 PRESSURE: 1568400 -11285.4 -30.7091 17.8545 -30.7091 -11397.6 -322.877 29.5821 -324.072 -13652.1 GPRESSURE: 1568400 703.285 11.6528 118.651 -281.144 413.964 -98.0846 43.7187 -277.687 -1477.33 PRESSAVG: 1568400 700.105 -109.61 -7.5317 -109.61 508.17 -60.3719 0.725048 -60.7584 -1156.18 GPRESSAVG: 1568400 702.397 -109.918 -1.23617 -104.188 520.45 -53.0154 -4.4592 -51.3653 -1157.74 ENERGY: 1568400 6370.9113 12273.7364 5024.6812 245.5220 -113488.7084 1117.7328 2.0524 0.0000 35249.4846 -53204.5876 308.8341 -88454.0723 -53020.8417 308.3209 -12111.7019 -120.0256 455347.0711 17.3658 21.7026 SMD 1568500 -16.3389 -6.32504 -10.3139 0 -0 2.4022 PRESSURE: 1568500 -11446.4 -117.003 -534.754 -117.003 -11832.9 -153.103 -525.02 -164.829 -13838.9 GPRESSURE: 1568500 790.022 -39.0261 -132.026 -141.281 673.983 39.1432 -336.211 -268.527 -1383.44 PRESSAVG: 1568500 800.108 -14.1045 1.49446 -14.1045 538.755 -35.6258 12.5126 -41.1463 -1278.22 GPRESSAVG: 1568500 802.709 -13.6393 8.30913 -17.4118 539.36 -38.038 5.64549 -42.1944 -1277.82 ENERGY: 1568500 6351.8160 12225.0410 5017.1900 272.1942 -113404.7989 1188.0779 3.8778 0.0000 35140.4878 -53206.1142 307.8791 -88346.6020 -53020.9630 309.1681 -12372.7428 26.8545 454529.5842 20.2139 21.4182 SMD 1568600 -16.0277 -6.68482 -10.3475 0 -0 13.7329 PRESSURE: 1568600 -11485.8 -7.21914 -92.7426 -7.21914 -11311.6 -25.7105 -78.027 -34.6848 -13374.4 GPRESSURE: 1568600 659.492 148.013 -154.125 55.573 929.394 57.5835 -36.0969 -45.4656 -1065.62 PRESSAVG: 1568600 712.481 67.6137 -22.3341 67.6137 592.517 40.7415 -8.58133 26.6067 -1254.12 GPRESSAVG: 1568600 707.261 64.4869 -22.5501 81.6302 593.689 43.9829 -0.910425 18.5917 -1255.25 ENERGY: 1568600 6509.1137 12267.4994 5037.5019 261.2846 -113742.9524 1340.8668 4.7362 0.0000 35074.5948 -53247.3550 307.3018 -88321.9498 -53067.1201 308.7298 -12057.2498 174.4221 454952.7801 16.9591 15.2326 SMD 1568700 -16.0621 -6.56975 -10.5075 0 -0 68.9437 PRESSURE: 1568700 -11834.2 161.855 121.221 161.855 -11883.8 132.339 139.287 124 -13352 GPRESSURE: 1568700 453.26 9.25424 -35.9663 109.879 409.084 207.293 55.7552 252.179 -1175.64 PRESSAVG: 1568700 746.36 44.36 -61.9627 44.36 515.593 -35.9442 -44.3058 -47.0348 -1269.07 GPRESSAVG: 1568700 749.507 43.4395 -76.6279 40.9868 509.588 -36.8167 -47.1447 -49.8026 -1272.69 ENERGY: 1568700 6433.2349 12306.7233 5028.7036 252.0565 -113698.5518 1060.3380 4.9345 0.0000 35285.8912 -53326.6696 309.1530 -88612.5609 -53141.3470 309.1391 -12356.6407 -104.4312 454554.0795 -2.3720 -4.5315 SMD 1568800 -16.4337 -6.58748 -10.2861 0 0 -8.30466 PRESSURE: 1568800 -12041.4 -283.12 167.482 -283.12 -12075.9 68.8096 189.587 55.4614 -13493.1 GPRESSURE: 1568800 565.193 -95.7108 115.161 -146.396 709.581 102.696 129.618 7.72238 -1489.55 PRESSAVG: 1568800 556.674 -20.4331 10.8531 -20.4331 587.321 64.9617 32.0707 57.3507 -1105.36 GPRESSAVG: 1568800 562.733 -15.7446 20.9258 -30.28 589.259 57.7399 22.3468 65.4948 -1103.49 ENERGY: 1568800 6539.9916 12204.3761 5049.1914 254.1912 -113594.1291 1128.1473 3.9767 0.0000 35087.7631 -53326.4917 307.4172 -88414.2548 -53144.6711 308.4164 -12536.8097 -71.5921 454452.3106 12.8794 16.1676 SMD 1568900 -16.8907 -6.58268 -10.2277 0 0 -28.9301 PRESSURE: 1568900 -11618.9 -159.113 -66.7997 -159.113 -12038 256.69 -37.0203 230.634 -13860.7 GPRESSURE: 1568900 692.35 -29.4516 -143.891 157.296 599.092 39.8811 138.238 32.1451 -1619.96 PRESSAVG: 1568900 667.363 -50.978 95.5831 -50.978 675.729 63.5008 123.418 41.7373 -1219.13 GPRESSAVG: 1568900 657.722 -56.7181 101.794 -49.7933 674.708 65.0329 135.213 31.7863 -1214.18 ENERGY: 1568900 6376.1194 12297.5931 4999.4258 247.4948 -113946.5413 1355.6980 5.8710 0.0000 35380.1934 -53284.1457 309.9793 -88664.3391 -53097.6843 308.9008 -12505.8791 -109.5067 454634.4749 41.3199 39.4159 SMD 1569000 -16.9042 -6.39691 -10.3894 0 -0 26.8984 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1569000 -11341.3 -424.146 244.987 -424.146 -11654 355.08 267.925 331.783 -13528.2 GPRESSURE: 1569000 776.639 -128.364 77.6644 -352.891 470.671 182.995 159.47 85.5437 -1360.74 PRESSAVG: 1569000 599.41 14.0596 65.689 14.0596 587.565 66.7657 89.652 45.1077 -1256.97 GPRESSAVG: 1569000 599.729 21.0125 65.4945 19.8285 588.778 65.9678 94.4647 51.356 -1265.17 TIMING: 1569000 CPU: 7099.86, 0.0228313/step Wall: 7099.86, 0.0228313/step, 36.0861 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1569000 6399.2325 12332.4071 5030.1285 244.4598 -113621.7575 1094.7858 3.9778 0.0000 35294.7673 -53221.9988 309.2308 -88516.7662 -53029.9764 309.1856 -12174.4957 -37.8113 453985.1583 -23.3333 -25.5558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1569000 WRITING COORDINATES TO DCD FILE AT STEP 1569000 WRITING COORDINATES TO RESTART FILE AT STEP 1569000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1569000 FINISHED WRITING RESTART VELOCITIES SMD 1569100 -17.2592 -6.49218 -10.5272 0 -0 74.4264 PRESSURE: 1569100 -11697 -45.0088 -143.982 -45.0088 -11600.5 170.831 -133.63 156.154 -13525.3 GPRESSURE: 1569100 620.526 54.0269 -255.584 173.293 680.202 69.6139 -227.27 55.779 -1182.71 PRESSAVG: 1569100 634.279 -112.161 82.9593 -112.161 636.909 114.649 99.1853 94.6659 -1214.94 GPRESSAVG: 1569100 642.882 -114.325 72.3094 -110.101 626.3 121.061 83.7694 90.5431 -1203.52 ENERGY: 1569100 6531.7496 12259.1272 4997.6607 237.9068 -113803.7325 1332.4433 3.2810 0.0000 35235.2815 -53206.2826 308.7096 -88441.5640 -53019.0925 309.8709 -12274.2556 39.3385 454281.5041 18.7491 21.8869 SMD 1569200 -17.0911 -6.41437 -10.1376 0 0 -61.287 PRESSURE: 1569200 -11898.9 -216.493 43.1802 -216.493 -11872.9 256.933 60.79 241.639 -13614.2 GPRESSURE: 1569200 369.881 25.4953 183.773 51.177 369.732 188.215 157.344 155.989 -1429.17 PRESSAVG: 1569200 657.705 -22.0629 60.1781 -22.0629 618.345 89.7837 76.3134 77.8871 -1228.24 GPRESSAVG: 1569200 659.3 -21.4645 67.5743 -22.3342 627.673 91.0314 81.6218 89.8994 -1239.79 ENERGY: 1569200 6422.5871 12297.7321 5000.8527 282.5913 -113416.4656 1086.8843 3.0931 0.0000 35105.1327 -53217.5922 307.5693 -88322.7249 -53038.1435 309.3634 -12461.9745 -229.8522 455054.3812 15.9357 15.7282 SMD 1569300 -16.5811 -6.67845 -9.99896 0 0 -109.791 PRESSURE: 1569300 -11651.3 -443.076 -407.541 -443.076 -12029.5 222.419 -400.888 216.675 -12818.6 GPRESSURE: 1569300 871.618 -145.964 -277.088 -102.029 534.559 324.488 -42.0297 263.813 -919.052 PRESSAVG: 1569300 734.788 -33.666 53.7877 -33.666 500.719 193.346 66.4045 179.987 -1208.47 GPRESSAVG: 1569300 732.064 -40.9233 53.6297 -33.2619 506.718 187.232 84.7268 184.365 -1204.85 ENERGY: 1569300 6454.8115 12191.4435 5014.4741 247.0264 -113810.1087 1197.4505 2.0387 0.0000 35510.3993 -53192.4647 311.1200 -88702.8640 -53009.2433 309.8492 -12166.4491 162.3752 454126.9648 9.0124 11.3111 SMD 1569400 -16.2811 -6.56743 -10.1061 0 0 -72.9048 PRESSURE: 1569400 -11995.1 -33.6425 79.445 -33.6425 -11814.3 205.548 88.6354 200.677 -13346.1 GPRESSURE: 1569400 427.394 -57.0612 264.428 -40.773 381.252 189.749 295.384 217.065 -1312.89 PRESSAVG: 1569400 671.579 -46.3983 32.8392 -46.3983 526.033 201.691 42.2586 198.318 -1097.55 GPRESSAVG: 1569400 658.627 -31.431 34.8774 -53.1325 523.463 203.375 23.007 194.809 -1096.37 ENERGY: 1569400 6423.7554 12288.4582 5025.4729 241.8217 -113276.2498 843.0367 2.6864 0.0000 35208.3419 -53242.6765 308.4736 -88451.0184 -53057.1302 309.3015 -12385.1933 -168.0816 455432.8023 33.3539 28.5725 SMD 1569500 -16.1526 -6.16719 -10.0166 0 0 -104.373 PRESSURE: 1569500 -11953.4 -140.625 -563.496 -140.625 -11847.2 112.077 -554.784 112.779 -13097.9 GPRESSURE: 1569500 333.558 63.4992 -188.16 -47.7972 400.118 156.187 -271.617 127.266 -904.781 PRESSAVG: 1569500 553.365 -115.214 -42.4449 -115.214 324.524 -20.1558 -32.4176 -23.9908 -1081.22 GPRESSAVG: 1569500 555.656 -122.17 -46.3557 -112.818 314.208 -17.5582 -30.0037 -27.3211 -1074.09 ENERGY: 1569500 6513.0568 12195.2083 4993.6957 254.6766 -113512.5450 1108.0543 3.3796 0.0000 35200.2570 -53244.2168 308.4028 -88444.4737 -53064.1807 308.8287 -12299.4904 -57.0351 454336.8031 -67.7766 -68.0758 SMD 1569600 -16.3339 -6.49714 -10.4922 0 -0 60.5071 PRESSURE: 1569600 -11978.6 244.234 -345.014 244.234 -12244.1 449.295 -338.71 448.099 -13396.8 GPRESSURE: 1569600 547.843 185.574 -250.66 157.183 205.201 213.991 -237.661 310.63 -1142.04 PRESSAVG: 1569600 599.846 4.10937 -55.9875 4.10937 397.326 90.9003 -49.0094 92.1938 -1028.28 GPRESSAVG: 1569600 601.156 -5.84086 -64.3389 17.2323 408.609 88.7629 -47.6228 90.825 -1025.56 ENERGY: 1569600 6419.1399 12191.1336 5003.4778 247.4324 -113887.6678 1189.9583 3.3003 0.0000 35425.0366 -53408.1889 310.3721 -88833.2256 -53219.5613 309.0547 -12539.8261 -129.6647 454639.9714 -10.3703 -5.2641 SMD 1569700 -16.7342 -6.28478 -10.318 0 0 -0.348834 PRESSURE: 1569700 -11801.5 -318.51 -235.956 -318.51 -12421.8 116.749 -215.015 105.705 -14158.7 GPRESSURE: 1569700 493.329 -236.027 -183.637 -298.556 -276.572 88.3932 -112.416 71.3064 -2048.1 PRESSAVG: 1569700 652.836 -117.377 -12.026 -117.377 584.692 48.8399 -0.849306 42.9297 -1111.71 GPRESSAVG: 1569700 652.961 -104.896 0.216609 -128.373 581.354 52.2829 0.443535 38.705 -1128.12 ENERGY: 1569700 6402.4259 12297.2653 5014.6604 263.2405 -113565.4520 1187.8904 4.0018 0.0000 34913.8725 -53482.0953 305.8936 -88395.9678 -53290.7248 308.5300 -12794.0183 -610.4487 456150.2037 41.9404 35.3970 SMD 1569800 -16.7404 -6.59574 -10.1629 0 0 -54.5832 PRESSURE: 1569800 -11724.1 25.6652 -32.2495 25.6652 -11602.6 -137.395 -13.4585 -146.794 -13306.3 GPRESSURE: 1569800 796.448 15.3594 -33.9574 49.3351 713.348 -202.929 -53.7911 -71.7914 -1102.39 PRESSAVG: 1569800 578.964 -31.4735 -10.9851 -31.4735 555.082 71.3979 8.13374 60.8581 -1194.63 GPRESSAVG: 1569800 581.6 -40.1973 -18.4203 -36.4433 554.611 71.845 9.09947 59.5979 -1183.88 ENERGY: 1569800 6388.4883 12244.3990 4938.2604 246.0059 -113672.1216 1228.4206 4.8644 0.0000 35197.1974 -53424.4857 308.3760 -88621.6831 -53236.9811 307.6785 -12210.9773 135.8024 455002.5405 -20.1954 -15.8909 SMD 1569900 -16.3939 -6.46588 -10.3061 0 0 -5.17211 PRESSURE: 1569900 -11042.5 174.223 -268.083 174.223 -11704.5 355.776 -248.542 339.939 -13080.7 GPRESSURE: 1569900 1257.64 208.895 -320.275 149.079 738.074 368.078 -61.2644 123.32 -797.647 PRESSAVG: 1569900 629.358 33.0218 -16.8619 33.0218 525.127 11.3764 3.53373 -0.490117 -1181.76 GPRESSAVG: 1569900 632.315 36.1855 -15.8474 37.9641 528.752 11.6043 -1.32386 -3.37026 -1182.5 ENERGY: 1569900 6409.3175 12165.6412 4977.9916 249.6209 -113822.8820 1277.7415 4.7167 0.0000 35298.5619 -53439.2907 309.2640 -88737.8526 -53257.0863 308.5185 -11942.5512 399.3550 453950.7903 -9.0921 -7.1433 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1570000 -16.4248 -6.25779 -10.6926 0 -0 128.736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1570000 -11418.3 43.1783 -196.805 43.1783 -12187.3 275.749 -173.171 255.38 -13516.6 GPRESSURE: 1570000 681.921 163.309 -306.871 70.4624 417.269 331.755 -235.051 220.822 -1351.32 PRESSAVG: 1570000 734.563 -45.7322 -67.9395 -45.7322 521.991 -29.1269 -46.452 -44.7929 -1279.56 GPRESSAVG: 1570000 728.997 -38.3881 -70.2829 -49.2159 515.54 -29.4795 -39.3162 -36.3563 -1285.78 TIMING: 1570000 CPU: 7122.82, 0.0229599/step Wall: 7122.82, 0.0229598/step, 36.2829 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570000 6413.2788 12158.2122 5022.8467 237.8353 -113112.9764 861.4968 5.7649 0.0000 35036.7119 -53376.8298 306.9699 -88413.5417 -53188.3674 308.5474 -12374.0615 -84.0439 454174.7710 -7.6678 -13.7474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1570000 WRITING COORDINATES TO DCD FILE AT STEP 1570000 WRITING COORDINATES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART VELOCITIES SMD 1570100 -16.4926 -6.44097 -11.1486 0 -0 286.82 PRESSURE: 1570100 -11823.2 0.280265 6.88257 0.280265 -12037.1 10.3662 21.059 -3.14612 -13544.8 GPRESSURE: 1570100 474.326 -27.5815 51.6805 71.4825 396.369 26.1711 65.7762 -33.4498 -1491.19 PRESSAVG: 1570100 734.01 -4.42933 -107.396 -4.42933 460.244 53.77 -88.441 33.8699 -1168.36 GPRESSAVG: 1570100 732.705 -17.7957 -97.5269 7.68706 456.665 57.8012 -86.2458 32.6936 -1162.08 ENERGY: 1570100 6471.9814 12238.2952 4994.8268 246.3743 -113412.6834 1038.5029 4.4009 0.0000 35087.0213 -53331.2805 307.4107 -88418.3018 -53145.4194 308.0772 -12468.4059 -206.8309 454248.2821 8.6318 9.0978 SMD 1570200 -16.7558 -5.7643 -10.546 0 -0 77.1356 PRESSURE: 1570200 -11438.2 -118.323 -46.3815 -118.323 -11511.6 367.784 -32.5495 354.189 -13074 GPRESSURE: 1570200 726.664 -26.8005 74.9583 -190.794 447.818 305.504 121.582 334.803 -1202.34 PRESSAVG: 1570200 699.415 -0.866233 81.5803 -0.866233 553.473 135.653 93.7554 127.69 -1180.55 GPRESSAVG: 1570200 706.625 1.05598 76.9238 -13.5943 551.512 126.153 94.9296 117.146 -1181.93 ENERGY: 1570200 6257.0222 12232.1082 5077.4529 250.6142 -113501.8243 1146.4245 3.5411 0.0000 35168.5282 -53366.1330 308.1248 -88534.6611 -53174.7841 308.5535 -12007.9122 -9.2851 454597.1934 24.1142 25.4035 SMD 1570300 -16.9543 -6.2015 -10.7505 0 -0 147.814 PRESSURE: 1570300 -11395.4 -100.436 -247.135 -100.436 -11969.1 -192.913 -236.151 -209.484 -13089.7 GPRESSURE: 1570300 748.231 -117.132 -83.5554 -25.8787 452.719 27.6319 -162.646 -111.587 -1245.1 PRESSAVG: 1570300 650.015 23.7287 -85.8215 23.7287 442.756 47.4361 -71.8198 31.6913 -1060.51 GPRESSAVG: 1570300 647.354 36.1696 -90.9504 26.933 448.862 51.7989 -74.5573 44.6087 -1062.39 ENERGY: 1570300 6421.8680 12295.3733 5034.3138 253.1763 -113690.5657 1215.8322 2.9364 0.0000 35141.3960 -53325.6697 307.8871 -88467.0657 -53133.0584 308.7620 -12151.3939 -14.7177 455108.1329 10.7528 11.2755 SMD 1570400 -16.6902 -6.11869 -10.4614 0 -0 47.053 PRESSURE: 1570400 -11908.7 -264.424 202.091 -264.424 -12448.6 228.247 213.804 206.665 -13286.4 GPRESSURE: 1570400 675.796 -49.5381 -42.0108 -82.087 408.647 282.152 180.279 156.591 -1073.84 PRESSAVG: 1570400 665.547 -18.7083 41.0939 -18.7083 455.981 128.949 50.4528 109.55 -1096.45 GPRESSAVG: 1570400 673.482 -34.9408 42.3244 -20.6322 460.308 130.989 45.4662 103.193 -1103.5 ENERGY: 1570400 6521.5363 12207.7749 5033.2163 252.3201 -113586.3897 1206.5173 3.5971 0.0000 34978.0110 -53383.4168 306.4556 -88361.4278 -53205.9885 308.6337 -12547.9030 3.5345 455346.7485 8.3589 10.0967 SMD 1570500 -16.7105 -6.61027 -10.3937 0 -0 23.1697 PRESSURE: 1570500 -12175.4 -72.8979 -196.148 -72.8979 -12302.7 245.276 -184.152 232.154 -13429.8 GPRESSURE: 1570500 318.554 -74.5579 -273.215 -9.95248 275.938 239.369 -247.992 135.398 -1450.77 PRESSAVG: 1570500 598.662 -57.9367 -23.8415 -57.9367 453.768 116.74 -14.0452 100.312 -1032.74 GPRESSAVG: 1570500 590.18 -55.9137 -27.742 -54.2601 449.399 109.042 -14.5376 103.549 -1026.14 ENERGY: 1570500 6477.0699 12262.2929 5013.7065 246.2192 -113716.1026 1297.6190 4.2258 0.0000 35098.5523 -53316.4170 307.5117 -88414.9693 -53129.7322 308.7374 -12635.9613 -285.4260 456785.4775 6.5620 4.4782 SMD 1570600 -16.4465 -6.44765 -10.465 0 -0 47.5947 PRESSURE: 1570600 -12234.6 77.5796 -446.577 77.5796 -11865.9 20.5701 -423.599 11.7843 -13077.4 GPRESSURE: 1570600 731.398 2.15924 -368.193 1.02141 599.052 59.6195 -284.236 -16.49 -1017.24 PRESSAVG: 1570600 551.557 84.3507 10.2823 84.3507 543.929 65.3728 25.3099 54.8227 -1049.65 GPRESSAVG: 1570600 557.371 83.9499 23.0482 80.3204 539.622 64.3803 18.9323 57.5726 -1051.97 ENERGY: 1570600 6440.3802 12224.8268 4983.2935 253.9763 -113805.0869 1364.3033 3.6250 0.0000 35270.5981 -53264.0836 309.0190 -88534.6817 -53074.6009 308.9087 -12392.6273 104.4042 455776.2184 15.2780 15.0068 SMD 1570700 -16.6117 -6.09563 -10.357 0 -0 9.71499 PRESSURE: 1570700 -11419.2 31.4763 -207.825 31.4763 -11553.4 350.059 -187.961 339.851 -13199.9 GPRESSURE: 1570700 982.553 195.098 -300.223 47.3184 1016.66 358.703 -126.217 349.674 -1000.46 PRESSAVG: 1570700 701.135 65.1932 -27.7633 65.1932 520 141.857 -4.64476 135.27 -1246.14 GPRESSAVG: 1570700 691.004 72.6379 -30.3626 63.3071 527.789 156.739 -0.742185 134.757 -1244.88 ENERGY: 1570700 6407.5901 12226.5027 5015.7637 251.8201 -113934.9184 1604.9886 4.0700 0.0000 35033.8573 -53390.3260 306.9449 -88424.1833 -53204.6493 309.0391 -12057.5041 332.9162 455284.6831 -8.3366 -8.6943 SMD 1570800 -16.9136 -6.43322 -10.3879 0 -0 20.1046 PRESSURE: 1570800 -11844.8 74.9517 -270.234 74.9517 -11700 243.807 -249.361 235.108 -13744.6 GPRESSURE: 1570800 340.45 -75.1229 -272.922 -55.9894 539.173 242.354 -158.509 171.498 -1561.63 PRESSAVG: 1570800 687.814 0.496296 -65.9555 0.496296 636.176 143.732 -47.2814 130.257 -1286.07 GPRESSAVG: 1570800 684.776 -7.15691 -71.9981 5.63201 625.658 131.673 -45.8231 133.422 -1293.35 ENERGY: 1570800 6504.2359 12182.2192 5056.7443 249.2632 -113897.2097 1366.9531 4.8483 0.0000 35263.0104 -53269.9353 308.9526 -88532.9457 -53086.9504 308.2695 -12429.7920 -227.3360 455543.9335 12.6390 5.6945 SMD 1570900 -16.7449 -6.37882 -10.7626 0 -0 149.923 PRESSURE: 1570900 -11689.9 243.586 -425.602 243.586 -11545.4 39.567 -404.096 26.1032 -13340.7 GPRESSURE: 1570900 460.309 46.9418 -240.738 317.605 606.71 128.323 -208.412 138.871 -1396.35 PRESSAVG: 1570900 683.902 69.8939 -31.1038 69.8939 602.252 103.507 -9.16123 90.4753 -1241.18 GPRESSAVG: 1570900 686.75 73.9982 -23.2896 70.9568 602.291 116.533 -8.05662 82.5464 -1237.21 ENERGY: 1570900 6418.4527 12104.2956 4896.7868 249.1979 -113373.5623 1142.2605 5.2290 0.0000 35190.6393 -53366.7005 308.3185 -88557.3398 -53179.7580 308.9792 -12191.9899 -109.7762 456372.8208 14.9927 17.2778 SMD 1571000 -16.5571 -6.70682 -10.2405 0 0 -31.7849 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1571000 -11741.2 -34.2825 328.518 -34.2825 -11343.9 -276.122 353.841 -290.285 -13076.1 GPRESSURE: 1571000 492.202 -14.7755 331.707 48.7587 625.517 -188.117 382.999 97.1001 -1345.83 PRESSAVG: 1571000 548.431 -73.1856 81.5899 -73.1856 607.405 21.9991 103.36 6.93049 -1238.31 GPRESSAVG: 1571000 549.19 -74.2942 80.8474 -79.7929 621.156 20.5108 100.301 21.4093 -1237.81 TIMING: 1571000 CPU: 7145.79, 0.0229694/step Wall: 7145.79, 0.0229694/step, 36.2916 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1571000 6457.9210 12213.1882 5007.5358 258.4280 -113953.6261 1524.1692 4.3079 0.0000 35120.3190 -53367.7571 307.7024 -88488.0761 -53181.9884 308.1329 -12053.7497 -76.0384 455736.3516 -27.4916 -22.4889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1571000 WRITING COORDINATES TO DCD FILE AT STEP 1571000 WRITING COORDINATES TO RESTART FILE AT STEP 1571000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1571000 FINISHED WRITING RESTART VELOCITIES SMD 1571100 -16.3872 -6.58587 -10.1471 0 0 -64.5769 PRESSURE: 1571100 -11645.9 20.2261 258.986 20.2261 -11400.4 -158.699 280.218 -164.665 -13516 GPRESSURE: 1571100 501.962 -6.76686 40.5574 -188.818 861.799 -75.1326 57.0648 -93.3051 -1388.93 PRESSAVG: 1571100 532.383 31.5627 -56.2041 31.5627 681.016 41.9871 -32.3533 32.5552 -1190.02 GPRESSAVG: 1571100 534.666 33.4325 -65.5129 29.2062 673.838 36.43 -32.3999 27.1777 -1181.95 ENERGY: 1571100 6377.7659 12177.6711 4995.4368 232.8132 -113834.8079 1229.9025 2.6957 0.0000 35471.5851 -53346.9375 310.7800 -88818.5227 -53156.2209 309.6257 -12187.4485 -8.3906 454340.9362 7.7935 8.8505 SMD 1571200 -16.7939 -6.41732 -10.6366 0 -0 105.109 PRESSURE: 1571200 -11734.3 74.3139 4.10253 74.3139 -11593.3 100.622 20.5011 101.523 -13728.9 GPRESSURE: 1571200 238.117 97.6047 26.3725 31.753 633.895 12.5549 -40.9094 -21.0809 -1634.76 PRESSAVG: 1571200 591.406 81.2729 43.4505 81.2729 683.93 46.0597 63.5018 39.8539 -1210.15 GPRESSAVG: 1571200 592.708 76.6006 41.7453 92.4556 686.757 36.7541 71.9089 34.3944 -1212.79 ENERGY: 1571200 6458.4168 12181.6074 4953.1764 241.4984 -113108.8257 869.7208 1.9961 0.0000 34999.7269 -53402.6829 306.6458 -88402.4097 -53211.4534 308.5698 -12352.1397 -254.2481 454731.7311 21.7268 22.2244 LDB: ============= START OF LOAD BALANCING ============== 7158 LDB: ============== END OF LOAD BALANCING =============== 7158 SMD 1571300 -17.1251 -6.63713 -10.8603 0 -0 182.494 PRESSURE: 1571300 -11129.7 159.102 -24.2994 159.102 -11458.3 -119.478 -7.4504 -128.172 -13517.2 GPRESSURE: 1571300 775.471 17.3773 -9.53577 107.473 528.789 31.1428 120.101 19.989 -1264.51 PRESSAVG: 1571300 681.603 -53.1403 58.7363 -53.1403 569.955 8.9493 73.3522 5.96813 -1283.55 GPRESSAVG: 1571300 676.41 -55.8252 59.5421 -55.415 569.579 17.9426 78.9972 14.241 -1270.87 ENERGY: 1571300 6383.5044 12190.0898 4993.3050 246.3185 -113444.3082 999.7481 2.6991 0.0000 35246.2369 -53382.4063 308.8056 -88628.6433 -53189.4147 308.4502 -12035.0361 13.2507 454738.1402 -10.6646 -8.2950 LDB: ============= START OF LOAD BALANCING ============== 7160.31 LDB: TIME 7160.31 LOAD: AVG 1.50549 MAX 1.54756 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22552 LDB: TIME 7160.31 LOAD: AVG 1.50549 MAX 1.54756 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22552 LDB: ============== END OF LOAD BALANCING =============== 7160.31 SMD 1571400 -17.1909 -6.44947 -10.3132 0 0 -7.92751 PRESSURE: 1571400 -11343 -103.465 -75.6743 -103.465 -12113 205.646 -59.5708 185.249 -13545.7 GPRESSURE: 1571400 840.492 46.2803 68.9623 -31.0315 526.873 20.2988 5.42334 19.679 -1213.35 PRESSAVG: 1571400 757.566 89.0769 38.7149 89.0769 605.4 46.3753 57.1116 33.9448 -1319.72 GPRESSAVG: 1571400 773.157 91.2549 40.6922 94.1279 605.731 41.4206 52.7777 19.7157 -1330.09 ENERGY: 1571400 6429.3798 12149.4353 4985.0628 245.3091 -113797.8438 1396.8829 3.1022 0.0000 35228.2576 -53360.4140 308.6481 -88588.6716 -53173.2470 308.0366 -12333.8869 51.3379 454603.5502 14.4164 16.2667 SMD 1571500 -17.1236 -6.56551 -10.7233 0 -0 134.191 PRESSURE: 1571500 -11898.8 347.119 -45.3137 347.119 -12502.8 129.723 -28.7833 103.574 -14025 GPRESSURE: 1571500 306.589 141.357 107.088 145.792 172.894 -63.7866 76.5615 66.9354 -1812.11 PRESSAVG: 1571500 700.272 -0.411703 44.8397 -0.411703 591.136 23.7969 60.0877 -0.065226 -1289.73 GPRESSAVG: 1571500 694.25 13.8403 43.2641 -14.7088 594.487 36.897 62.8713 -2.81344 -1294.63 ENERGY: 1571500 6525.0083 12303.2814 5016.3684 251.8231 -113582.3110 1195.9897 3.5291 0.0000 34919.3319 -53366.9791 305.9415 -88286.3110 -53188.8573 308.6998 -12808.8563 -444.2102 454904.8896 0.5583 -1.9645 SMD 1571600 -16.4582 -6.6039 -10.9691 0 -0 219.232 PRESSURE: 1571600 -11237.6 33.4498 -415.891 33.4498 -11827.8 327.617 -398.179 312.363 -13316 GPRESSURE: 1571600 907.506 -81.6526 -229.382 -142.762 573.731 252.573 -194.656 360.884 -883.508 PRESSAVG: 1571600 726.388 52.111 58.2028 52.111 541.882 17.721 74.6716 -4.44609 -1221.36 GPRESSAVG: 1571600 717.706 43.0569 67.6881 53.3854 532.806 11.0344 67.9802 7.20902 -1218.06 ENERGY: 1571600 6438.4880 12218.5971 5075.0988 239.9452 -113801.9426 1336.1867 3.2769 0.0000 35126.2101 -53364.1398 307.7540 -88490.3499 -53180.9105 308.4559 -12127.1337 199.2432 454298.3436 15.6383 10.8165 SMD 1571700 -16.4534 -6.53181 -10.4747 0 -0 47.1433 PRESSURE: 1571700 -12166.7 18.735 109.268 18.735 -11600.6 170.711 127.352 161.104 -13537.1 GPRESSURE: 1571700 234.786 -70.0043 80.9404 -25.0247 743.654 212.12 213.076 174.866 -1081.84 PRESSAVG: 1571700 641.666 8.69261 50.6938 8.69261 572.367 -9.51102 68.8106 -22.7437 -1276.85 GPRESSAVG: 1571700 648.781 12.5942 45.1437 10.0959 572.001 -1.67545 71.1392 -20.508 -1280.32 ENERGY: 1571700 6456.6835 12307.5145 5022.5196 249.1033 -113389.5703 997.1208 2.7494 0.0000 35006.2156 -53347.6638 306.7027 -88353.8794 -53168.5444 307.7720 -12434.8398 -34.4657 454415.2271 -20.9395 -19.8446 SMD 1571800 -16.6375 -6.52427 -10.2222 0 0 -40.9338 PRESSURE: 1571800 -11997.5 -162.491 50.2954 -162.491 -11674.9 47.6016 71.4413 45.5456 -13446.6 GPRESSURE: 1571800 385.667 -247.242 50.978 44.4708 714.161 163.989 130.99 41.4125 -1303.47 PRESSAVG: 1571800 581.487 2.9956 -20.74 2.9956 619.246 58.892 -1.12627 53.4402 -1212.81 GPRESSAVG: 1571800 584.341 -0.823549 -27.8345 7.53691 625.057 57.8426 -7.86147 47.881 -1212.32 ENERGY: 1571800 6484.3195 12191.8245 5033.2351 272.5145 -113540.6069 1184.3027 2.7557 0.0000 35075.3328 -53296.3221 307.3083 -88371.6549 -53112.5391 309.0262 -12372.9845 -67.8815 453804.6743 -4.0259 -0.9748 SMD 1571900 -16.4102 -6.46124 -10.1727 0 0 -58.4572 PRESSURE: 1571900 -11679.7 527.94 -428.37 527.94 -11649.5 -124.326 -408.663 -135.413 -13632.3 GPRESSURE: 1571900 676.45 293.66 -127.398 405.96 328.652 -27.253 -360.411 182.634 -1523.83 PRESSAVG: 1571900 690.031 -41.3602 -18.8078 -41.3602 586.455 75.6932 3.55021 71.4809 -1306.82 GPRESSAVG: 1571900 685.66 -45.3473 -13.8544 -33.9146 580.473 68.0301 5.67127 72.4687 -1302.38 ENERGY: 1571900 6373.7577 12227.1521 5036.6054 244.5482 -113486.7172 1068.6140 2.8239 0.0000 35214.2563 -53318.9595 308.5254 -88533.2158 -53133.7146 308.5721 -12320.5128 -172.9082 454847.7575 -10.1109 -12.0810 SMD 1572000 -16.1239 -6.32928 -10.3562 0 -0 4.93413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1572000 -11751.3 -19.7851 12.5831 -19.7851 -11243 -244.198 29.9266 -255.831 -13069.2 GPRESSURE: 1572000 579.921 -8.24118 -28.0829 155.942 824.067 -21.002 61.9444 -79.473 -1095.15 PRESSAVG: 1572000 608.061 2.11203 25.8697 2.11203 599.86 36.5324 45.1819 24.8758 -1231.87 GPRESSAVG: 1572000 606.062 7.94483 21.5294 -5.47052 613.65 41.501 56.154 24.6365 -1232.69 TIMING: 1572000 CPU: 7168.74, 0.0229514/step Wall: 7168.74, 0.0229514/step, 36.2569 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1572000 6408.1359 12215.4479 5012.9809 245.8071 -113464.3286 1187.7713 2.1150 0.0000 35096.1642 -53295.9064 307.4908 -88392.0706 -53110.4132 308.6844 -12021.1512 102.9453 453902.4831 -7.9845 -4.3277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1572000 WRITING COORDINATES TO DCD FILE AT STEP 1572000 WRITING COORDINATES TO RESTART FILE AT STEP 1572000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1572000 FINISHED WRITING RESTART VELOCITIES SMD 1572100 -16.1381 -6.49571 -9.9606 0 0 -132.843 PRESSURE: 1572100 -11553 -98.9414 318.362 -98.9414 -12039.4 -173.423 337.658 -170.238 -13312.4 GPRESSURE: 1572100 912.973 56.4327 174.694 -210.298 362.96 -67.7644 247.764 -36.3453 -1203.6 PRESSAVG: 1572100 716.346 -3.74885 30.1803 -3.74885 484.456 8.66828 48.4894 2.56988 -1181.57 GPRESSAVG: 1572100 716.233 -8.22343 29.9852 9.82873 485.746 10.5573 42.725 -2.16824 -1180.92 ENERGY: 1572100 6350.7651 12205.6883 4988.2407 259.0083 -113438.3884 1095.2659 2.7444 0.0000 35244.8228 -53291.8528 308.7932 -88536.6756 -53105.7878 308.5116 -12301.6034 24.1107 454423.4210 6.4117 7.0200 SMD 1572200 -16.0089 -6.44828 -10.3484 0 -0 1.51268 PRESSURE: 1572200 -11800.1 -307.445 281.75 -307.445 -11926.8 113.462 295.938 122.067 -13893 GPRESSURE: 1572200 639.851 -197.975 75.2319 -3.64172 473.761 30.2035 196.422 90.9474 -1462.38 PRESSAVG: 1572200 705.875 -122.206 70.1042 -122.206 418.055 66.5824 86.1661 74.5115 -1129.97 GPRESSAVG: 1572200 705.17 -122.598 75.4552 -129.703 406.96 63.0714 76.5521 79.9254 -1131.86 ENERGY: 1572200 6377.0644 12235.7272 5052.5536 240.1912 -113766.3205 1423.6178 2.8851 0.0000 35122.7713 -53311.5099 307.7239 -88434.2812 -53126.2811 308.9692 -12539.9618 -116.2569 453945.5772 -2.0137 -6.5783 SMD 1572300 -16.3665 -6.1096 -10.6709 0 -0 113.204 PRESSURE: 1572300 -11713.2 -255.708 157.548 -255.708 -11633.1 -33.3283 171.159 -34.5373 -13635.2 GPRESSURE: 1572300 716.698 -129.925 162.878 -204.916 777.666 -141.996 20.2193 -60.6535 -1120.01 PRESSAVG: 1572300 737.486 -85.6068 170.017 -85.6068 503.086 -2.13256 183.741 1.25389 -1156.22 GPRESSAVG: 1572300 736.853 -82.1747 158.581 -87.2258 499.2 1.83171 197.52 -6.36724 -1154.51 ENERGY: 1572300 6359.0061 12159.1441 5025.7458 251.7431 -113482.8812 1363.8656 2.8644 0.0000 35016.0472 -53304.4648 306.7888 -88320.5121 -53119.3178 308.9354 -12327.1781 124.7851 454716.2326 28.1179 27.1799 SMD 1572400 -16.4915 -6.29529 -10.6061 0 -0 90.3592 PRESSURE: 1572400 -11623.4 -378.703 -194.732 -378.703 -11420.7 406.647 -187.101 408.414 -13822.2 GPRESSURE: 1572400 607.275 -198.859 -218.722 -246.661 618.597 373.443 -166.02 273.457 -1645.11 PRESSAVG: 1572400 629.121 -4.26978 -18.3275 -4.26978 460.444 20.2347 -8.41048 18.4475 -1191.43 GPRESSAVG: 1572400 631.217 -8.14841 -5.79076 -12.7501 463.678 17.8874 -21.4628 32.3599 -1189.76 ENERGY: 1572400 6319.7597 12222.9757 5015.6628 269.2989 -113616.5678 1266.7439 3.7548 0.0000 35172.6483 -53345.7238 308.1609 -88518.3721 -53164.4895 308.1513 -12288.7764 -139.7456 454483.5764 -33.9544 -31.6214 SMD 1572500 -16.1792 -6.4573 -10.4915 0 -0 50.1968 PRESSURE: 1572500 -10883.8 -325.961 186.78 -325.961 -11490.6 -85.9364 198.969 -88.335 -13320.3 GPRESSURE: 1572500 1124.74 -142.463 -54.8668 -183.302 929.103 -58.3124 129.148 40.2388 -1080.26 PRESSAVG: 1572500 815.039 -72.836 -2.67161 -72.836 597.651 83.7462 9.98264 83.6028 -1364.05 GPRESSAVG: 1572500 810.164 -63.0022 -6.6246 -64.8167 607.969 87.0638 17.5871 73.6575 -1365.31 ENERGY: 1572500 6309.8056 12234.7690 5003.3919 244.0024 -113610.6822 1367.3026 1.7734 0.0000 35149.7438 -53299.8935 307.9602 -88449.6373 -53107.4181 308.3952 -11898.2291 324.5303 454599.2117 16.2126 17.6069 SMD 1572600 -15.9426 -6.35896 -10.6278 0 -0 97.2054 PRESSURE: 1572600 -11742.3 23.4587 363.289 23.4587 -11699.7 -283.125 372.38 -289.744 -13771.2 GPRESSURE: 1572600 704.645 -44.5587 204.868 -49.4249 544.65 -190.76 227.668 -171.018 -1622.96 PRESSAVG: 1572600 692.25 -57.1214 64.8231 -57.1214 555.464 8.11097 75.6244 1.68305 -1385.34 GPRESSAVG: 1572600 704.026 -60.8872 62.0209 -53.7327 547.048 2.8323 82.345 0.774836 -1383.82 ENERGY: 1572600 6385.3917 12231.7953 5008.1399 257.1449 -113582.8047 1187.0161 1.8882 0.0000 35207.1099 -53304.3187 308.4628 -88511.4286 -53122.2152 309.2505 -12404.3978 -124.5560 454827.7551 -45.8755 -44.2474 SMD 1572700 -16.3887 -5.92938 -10.4034 0 -0 18.8928 PRESSURE: 1572700 -11730.7 71.783 -72.1278 71.783 -11748.7 31.558 -63.9763 24.064 -13080.3 GPRESSURE: 1572700 933.781 -0.386105 -76.3068 -141.928 558.843 -37.3905 -37.482 -4.75378 -1042.54 PRESSAVG: 1572700 649.918 -14.3152 166.886 -14.3152 616.954 -51.9358 175.206 -60.0384 -1217.15 GPRESSAVG: 1572700 655.585 -20.2585 178.935 -16.4429 615.722 -50.4278 177.836 -53.796 -1217.44 ENERGY: 1572700 6342.3910 12383.2953 5036.1637 265.6617 -113718.2713 1305.1359 3.0015 0.0000 35071.9724 -53310.6497 307.2788 -88382.6221 -53130.7241 308.5513 -12186.5319 150.0272 454684.4566 16.5726 17.9543 SMD 1572800 -16.6354 -6.48892 -10.4706 0 -0 41.8913 PRESSURE: 1572800 -11489.3 -61.5457 62.8603 -61.5457 -11679.2 77.8187 63.8952 69.1113 -13095.8 GPRESSURE: 1572800 766.262 -149.373 -54.0569 63.5291 756.627 144.001 43.7301 -10.394 -906.748 PRESSAVG: 1572800 609.465 -93.141 4.49527 -93.141 551.134 -23.5989 6.86063 -28.8222 -1161.92 GPRESSAVG: 1572800 595.54 -83.8562 -1.62622 -99.7837 549.488 -20.2643 2.33775 -29.9287 -1171.8 ENERGY: 1572800 6392.9797 12228.3457 5022.6448 249.7046 -113621.5285 1336.9771 2.0769 0.0000 35057.7017 -53331.0980 307.1538 -88388.7996 -53150.3951 308.5969 -12088.1156 205.3805 455040.6077 -0.4405 -8.9242 SMD 1572900 -16.2724 -6.33506 -10.7953 0 -0 154.349 PRESSURE: 1572900 -11818.3 247.1 178.129 247.1 -11655.8 130.398 184.214 126.659 -13675.8 GPRESSURE: 1572900 587.09 78.7052 197.367 -55.893 642.124 52.5138 89.0897 9.21625 -1268.42 PRESSAVG: 1572900 664.608 -46.805 75.863 -46.805 590.376 27.9728 80.4391 19.5944 -1315.61 GPRESSAVG: 1572900 659.877 -54.4255 76.6496 -34.618 587.563 28.7843 73.8482 13.3599 -1309.32 ENERGY: 1572900 6297.4611 12146.9050 5073.1234 257.4270 -113608.4856 1225.2029 0.8141 0.0000 35201.8283 -53405.7238 308.4165 -88607.5521 -53221.4882 308.5941 -12383.2944 -13.0694 455559.7038 -20.2098 -20.6259 SMD 1573000 -16.621 -6.46623 -10.4 0 -0 16.6759 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1573000 -12100.5 -42.8666 61.9238 -42.8666 -11545.3 44.4047 69.8238 49.4966 -13188.4 GPRESSURE: 1573000 435.637 -150.433 44.9935 -131.258 612.69 70.6032 57.6739 -393.974 -1087.79 PRESSAVG: 1573000 552.023 -19.3853 65.9488 -19.3853 592.684 20.5666 70.061 22.8649 -1232.58 GPRESSAVG: 1573000 554.84 2.17337 61.6143 -23.1678 596.131 18.4324 79.2541 15.7348 -1241.95 TIMING: 1573000 CPU: 7191.62, 0.0228813/step Wall: 7191.62, 0.0228813/step, 36.1398 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1573000 6350.1352 12262.8011 4994.5922 254.2266 -113627.0732 1169.5407 1.4656 0.0000 35139.9850 -53454.3267 307.8747 -88594.3118 -53267.8561 308.0511 -12278.1021 -13.1553 455611.5022 -29.2919 -30.3274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1573000 WRITING COORDINATES TO DCD FILE AT STEP 1573000 WRITING COORDINATES TO RESTART FILE AT STEP 1573000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1573000 FINISHED WRITING RESTART VELOCITIES SMD 1573100 -16.7218 -6.1209 -10.4175 0 -0 22.4012 PRESSURE: 1573100 -11777.2 -226.22 -338.439 -226.22 -11814.3 -52.6234 -328.039 -52.6355 -13443.1 GPRESSURE: 1573100 317.558 62.4785 -400.753 -205.75 160.615 -201.386 -308.849 -15.8992 -1599.94 PRESSAVG: 1573100 679.262 -97.8934 30.4657 -97.8934 562.648 -31.9622 42.0397 -30.1271 -1192.89 GPRESSAVG: 1573100 678.633 -107.591 37.506 -94.3622 562.151 -43.7529 29.4393 -19.5135 -1183.28 ENERGY: 1573100 6381.2895 12276.3024 5035.8363 243.3924 -113461.9653 1075.5271 2.1249 0.0000 34997.1493 -53450.3434 306.6233 -88447.4927 -53268.6329 307.6111 -12344.8975 -373.9220 456624.7110 16.3414 19.1687 SMD 1573200 -16.2674 -5.92895 -11.0813 0 -0 252.667 PRESSURE: 1573200 -11374.5 -279.985 -205.676 -279.985 -11141.9 84.9093 -202.606 78.6232 -13147.7 GPRESSURE: 1573200 662.359 -142.207 119.072 8.38897 769.17 64.2823 -91.3925 81.8415 -1202.02 PRESSAVG: 1573200 655.96 -41.2474 -33.775 -41.2474 597.799 40.5668 -27.3023 39.4361 -1232.39 GPRESSAVG: 1573200 665.348 -38.1164 -34.6045 -44.4333 599.636 45.254 -19.6626 40.063 -1222.44 ENERGY: 1573200 6464.3618 12286.3104 4997.3548 260.1361 -113809.5374 1272.5618 1.7006 0.0000 35150.3507 -53376.7611 307.9655 -88527.1118 -53196.1600 308.0640 -11888.0389 76.5033 455254.7550 7.1237 14.1815 SMD 1573300 -16.4226 -5.82386 -10.7802 0 -0 147.708 PRESSURE: 1573300 -11596 -368.116 114.008 -368.116 -11389.9 467.62 123.381 451.731 -13018.1 GPRESSURE: 1573300 519.818 -1.66416 135.657 -166.012 566.613 288.299 31.7378 217.666 -1192.36 PRESSAVG: 1573300 632.794 -25.523 -136.72 -25.523 642.538 -11.4305 -129.751 -25.056 -1214.14 GPRESSAVG: 1573300 638.823 -37.5693 -138.934 -24.1782 640.483 -16.252 -134.26 -19.4299 -1216.71 ENERGY: 1573300 6374.8474 12285.0016 5017.0188 256.8372 -113394.8512 1116.8980 2.3243 0.0000 34985.2420 -53356.6817 306.5189 -88341.9237 -53165.7722 308.1764 -12001.3196 -35.3103 456732.5805 20.3960 20.8663 SMD 1573400 -16.3978 -7.02656 -10.9449 0 -0 204.59 PRESSURE: 1573400 -12297.2 -4.56159 272.358 -4.56159 -12138.9 -345.45 277.112 -367.86 -13422.4 GPRESSURE: 1573400 68.4184 56.4706 211.229 88.3794 413.034 -196.356 33.9893 -375.58 -1383.36 PRESSAVG: 1573400 532.954 80.7027 132.278 80.7027 564.963 104.059 138.621 86.0363 -1092.18 GPRESSAVG: 1573400 530.552 75.1075 134.752 84.1773 569.19 115.026 134.33 84.2937 -1101.87 ENERGY: 1573400 6352.3477 12315.2481 5003.8558 235.7717 -113527.4682 1226.5735 2.2592 0.0000 35065.0320 -53326.3802 307.2180 -88391.4122 -53138.8736 307.7771 -12619.4980 -300.6373 456619.0303 1.9112 -0.7089 SMD 1573500 -16.7923 -7.33397 -10.1019 0 0 -88.6342 PRESSURE: 1573500 -11592.5 -103.013 275.036 -103.013 -12025.3 78.2718 284.782 65.8607 -13980.9 GPRESSURE: 1573500 719.9 -70.6535 226.638 -210.229 727.044 160.757 133.878 55.9611 -1434.65 PRESSAVG: 1573500 551.865 92.5669 172.229 92.5669 648.797 82.7495 178.137 64.8884 -1230.12 GPRESSAVG: 1573500 544.088 105.148 165.157 78.4835 651.347 83.4778 180.554 50.0546 -1218.4 ENERGY: 1573500 6408.5005 12256.6564 4976.5245 254.2385 -113266.9083 1129.7959 2.5690 0.0000 34960.7873 -53277.8361 306.3047 -88238.6233 -53099.2190 308.3934 -12532.8925 4.0965 455927.2847 -9.8179 -7.6556 SMD 1573600 -16.9205 -6.76317 -9.49391 0 0 -300.18 PRESSURE: 1573600 -11542.7 399.153 -61.2856 399.153 -11873.8 173.206 -45.4687 153.455 -13758.6 GPRESSURE: 1573600 748.666 275.423 97.9219 481.858 701.409 170.631 -108.893 264.406 -1106.3 PRESSAVG: 1573600 585.461 12.989 150.559 12.989 706.173 76.1094 164.432 58.1042 -1261.82 GPRESSAVG: 1573600 582.401 -1.48204 158.887 28.9171 696.904 79.3026 161.177 65.1828 -1267.84 ENERGY: 1573600 6396.3921 12265.4689 5034.3849 256.1302 -113623.5872 1217.0937 3.5799 0.0000 35201.8572 -53248.6803 308.4168 -88450.5374 -53067.0584 308.6044 -12391.7197 114.5920 455485.7221 9.9384 3.8222 SMD 1573700 -17.3193 -7.13272 -10.3369 0 0 -7.69233 PRESSURE: 1573700 -11467.8 27.626 170.158 27.626 -12147.2 590.972 171.284 581.025 -13888.7 GPRESSURE: 1573700 749.755 -19.4558 61.4584 87.0413 664.387 288.197 140.645 306.147 -1190.35 PRESSAVG: 1573700 710.368 13.6401 23.3535 13.6401 617.717 118.509 28.8045 108.617 -1305.58 GPRESSAVG: 1573700 702.86 20.2714 17.4513 9.74168 616.221 101.66 29.8395 104.234 -1310.72 ENERGY: 1573700 6450.2213 12211.5320 5035.5130 263.8344 -113797.0333 1406.0010 2.7011 0.0000 35092.9871 -53334.2434 307.4629 -88427.2305 -53148.7358 308.8533 -12501.2307 74.5973 455265.1453 7.5007 2.7883 SMD 1573800 -17.0806 -6.64837 -11.4251 0 -0 370.021 PRESSURE: 1573800 -11656.3 22.0721 174.574 22.0721 -11252.4 430.318 171.501 412.787 -13953.7 GPRESSURE: 1573800 386.564 142.103 67.5239 -1.08022 752.962 136.631 120.243 54.3114 -1575.84 PRESSAVG: 1573800 707.499 7.85038 96.8223 7.85038 627.654 121.532 97.1067 108.119 -1371.7 GPRESSAVG: 1573800 716.606 13.2399 89.2663 -1.16809 623.865 122.451 108.58 109.218 -1370.71 ENERGY: 1573800 6437.6292 12252.1725 5034.7080 251.9240 -113639.4443 1208.6240 2.8738 0.0000 35103.8090 -53347.7039 307.5577 -88451.5129 -53163.7738 308.3373 -12287.4689 -145.4397 455366.8348 -12.1817 -10.0801 SMD 1573900 -17.1647 -6.42013 -10.9225 0 -0 195.048 PRESSURE: 1573900 -11259.7 -140.487 -219.229 -140.487 -11583 294.789 -221.78 275.297 -13991.9 GPRESSURE: 1573900 349.476 47.123 -327.042 -196.962 452.855 114.614 -313.751 35.322 -2099.38 PRESSAVG: 1573900 708.453 0.998494 -24.5906 0.998494 669.461 111.597 -30.1079 93.3684 -1342.32 GPRESSAVG: 1573900 704.736 -0.0364863 -12.0748 8.34996 668.54 118.861 -36.2145 96.3343 -1329.75 ENERGY: 1573900 6424.4418 12165.2832 5084.8596 237.8795 -113640.4467 1197.4414 3.3892 0.0000 35182.1523 -53344.9997 308.2441 -88527.1520 -53158.5207 308.3197 -12278.1842 -432.3507 455369.1095 11.8631 14.5100 SMD 1574000 -17.5154 -6.95586 -9.48534 0 0 -304.548 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1574000 -11467.8 -163.962 249.345 -163.962 -11759.8 244.236 261.803 227.581 -13278.8 GPRESSURE: 1574000 555.821 -9.89043 119.657 -216.382 473.178 -0.50252 100.939 169.322 -1364.12 PRESSAVG: 1574000 679.795 -24.8159 91.6634 -24.8159 593.586 73.3926 95.9528 54.9014 -1195.03 GPRESSAVG: 1574000 689.01 -26.8894 85.0961 -19.3977 600.491 82.8237 106.265 59.5064 -1198.84 TIMING: 1574000 CPU: 7214.54, 0.0229146/step Wall: 7214.54, 0.0229146/step, 36.186 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1574000 6370.1456 12239.1780 5049.9550 265.7161 -113544.4461 1063.1845 2.4548 0.0000 35184.2843 -53369.5278 308.2628 -88553.8121 -53183.0142 308.8858 -12168.8195 -111.7057 455734.3211 26.1175 30.2211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1574000 WRITING COORDINATES TO DCD FILE AT STEP 1574000 WRITING COORDINATES TO RESTART FILE AT STEP 1574000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1574000 FINISHED WRITING RESTART VELOCITIES SMD 1574100 -16.6506 -7.16446 -9.49893 0 0 -300.173 PRESSURE: 1574100 -11789 -34.577 277.222 -34.577 -11644.6 -11.5779 292.156 -32.999 -13039.8 GPRESSURE: 1574100 710.733 -145.287 165.783 -90.0808 645.736 -262.155 136.876 -93.68 -841.314 PRESSAVG: 1574100 550.511 -35.4339 162.716 -35.4339 480.195 127.726 179.002 109.61 -1153.04 GPRESSAVG: 1574100 554.668 -31.7584 171.902 -30.6165 493.632 134.175 171.026 100.607 -1157.83 ENERGY: 1574100 6448.4203 12203.6381 5068.8977 228.9560 -113757.5674 1379.0547 2.8330 0.0000 35140.4566 -53285.3111 307.8788 -88425.7677 -53104.1291 308.2100 -12157.8385 171.7181 454519.8217 -40.7776 -36.5092 SMD 1574200 -16.5602 -7.06215 -10.6173 0 -0 88.0002 PRESSURE: 1574200 -11699.3 80.9303 153.606 80.9303 -11565.9 148.247 160.89 124.272 -13037.1 GPRESSURE: 1574200 804.525 -198.622 48.9084 -116.027 741.987 44.3036 153.042 141.141 -1001.86 PRESSAVG: 1574200 749.971 -89.9978 166.951 -89.9978 455.711 46.042 178.301 21.8777 -1183.39 GPRESSAVG: 1574200 747.743 -94.192 158.754 -107.995 443.764 41.7795 174.447 22.2941 -1182.62 ENERGY: 1574200 6442.6469 12234.8522 5017.2983 252.5934 -113629.6893 1267.5098 3.8416 0.0000 35113.8932 -53297.0539 307.6461 -88410.9471 -53116.9679 308.8709 -12100.7688 181.5523 454850.8277 7.4308 2.9628 SMD 1574300 -16.7404 -6.55146 -10.4629 0 -0 34.0109 PRESSURE: 1574300 -11724.3 66.5919 -508.447 66.5919 -12278 160.438 -510.75 149.201 -13705.2 GPRESSURE: 1574300 662.885 59.941 -321.443 169.159 22.4927 94.9071 -340.977 -13.8218 -1537.79 PRESSAVG: 1574300 704.586 -109.202 48.7193 -109.202 427.605 92.4988 50.7673 76.4905 -1162.62 GPRESSAVG: 1574300 694.209 -95.4053 56.982 -108.07 426.482 81.2823 62.3148 85.2202 -1161.37 ENERGY: 1574300 6471.5612 12327.3950 4972.7985 252.6281 -113732.0568 1243.5277 2.1617 0.0000 35211.3758 -53250.6087 308.5002 -88461.9846 -53067.9564 308.7820 -12569.1595 -284.1385 454212.2887 -10.1421 -13.5597 SMD 1574400 -17.0477 -6.74796 -10.1678 0 0 -68.8561 PRESSURE: 1574400 -11848.7 -262.109 -169.63 -262.109 -11002.2 -246.778 -167.902 -258.194 -13040.6 GPRESSURE: 1574400 626.902 -60.4511 29.3259 -210.823 882.159 -273.741 156.856 -78.2109 -866.257 PRESSAVG: 1574400 689.827 -47.5388 15.9369 -47.5388 476.212 79.8526 14.6191 65.8491 -1231.97 GPRESSAVG: 1574400 695.548 -57.4884 13.4472 -44.4461 485.583 82.0949 6.11936 59.6948 -1232.07 ENERGY: 1574400 6392.1407 12318.6917 5091.4772 241.1204 -114100.8366 1587.5802 1.1118 0.0000 35231.3795 -53237.3353 308.6754 -88468.7147 -53046.6249 309.7699 -11963.8434 214.2683 454390.9437 -21.9780 -16.9810 SMD 1574500 -16.7168 -6.17727 -10.2668 0 0 -34.794 PRESSURE: 1574500 -11459.1 -472.712 -108.4 -472.712 -11740.7 -240.161 -100.346 -254.867 -13388 GPRESSURE: 1574500 988.232 -278.066 196.816 -193.951 590.38 -384.97 160.402 24.4982 -1106.6 PRESSAVG: 1574500 660.02 -88.2766 22.6734 -88.2766 600.027 -35.5719 29.7558 -49.2731 -1212.64 GPRESSAVG: 1574500 667.156 -91.1668 18.2434 -75.4334 600.325 -41.14 34.3344 -38.8246 -1211.41 ENERGY: 1574500 6514.3112 12167.9321 5030.7414 246.0103 -113690.7283 1388.8780 1.9425 0.0000 35117.4282 -53223.4846 307.6771 -88340.9129 -53032.6412 308.9898 -12195.9395 157.3376 455209.0571 15.8034 18.6915 SMD 1574600 -16.4058 -6.09751 -10.1372 0 0 -80.1733 PRESSURE: 1574600 -11899 10.337 30.9624 10.337 -11901.7 -115.902 43.1381 -126.426 -13485.8 GPRESSURE: 1574600 492.544 87.3944 395.618 18.5338 617.514 -89.4701 73.2652 76.0236 -1202.76 PRESSAVG: 1574600 736.229 -38.1905 -27.0971 -38.1905 453.732 3.63529 -15.6562 -8.16119 -1242.98 GPRESSAVG: 1574600 735.301 -36.2367 -30.7551 -51.9649 453.26 6.40005 -15.6529 -17.3121 -1246.25 ENERGY: 1574600 6365.3528 12273.0930 5050.0470 258.3561 -113729.2904 1245.1407 2.6957 0.0000 35422.8902 -53111.7148 310.3533 -88534.6051 -52919.9459 309.3504 -12428.8421 -30.9010 454709.6014 -17.6726 -19.2292 SMD 1574700 -16.2334 -6.69098 -9.93485 0 0 -150.822 PRESSURE: 1574700 -11518 -140.852 -520.506 -140.852 -11680.3 42.1103 -506.653 38.8496 -13559.3 GPRESSURE: 1574700 455.592 13.3403 -198.5 -51.2848 589.204 -83.1331 -118.5 -131.356 -1328.81 PRESSAVG: 1574700 669.295 -120.731 -111.719 -120.731 673.704 -58.0857 -98.306 -66.8259 -1298.55 GPRESSAVG: 1574700 670.62 -117.811 -108.93 -122.684 671.167 -53.2467 -106.704 -68.1168 -1304.42 ENERGY: 1574700 6466.4265 12159.8953 4994.2985 232.7148 -113590.8765 1227.7176 2.6096 0.0000 35338.6881 -53168.5261 309.6156 -88507.2141 -52971.8187 309.7899 -12252.5201 -94.6707 454461.3306 14.8166 12.4540 SMD 1574800 -16.0566 -6.92955 -10.3795 0 -0 3.30663 PRESSURE: 1574800 -11530 -226.098 -65.063 -226.098 -11488.9 172.92 -52.1814 169.844 -13632.9 GPRESSURE: 1574800 741.563 41.3515 53.5935 87.8688 879.935 -7.14355 20.6814 -67.7031 -1256.06 PRESSAVG: 1574800 638.035 -122.137 -126.717 -122.137 626.71 64.7091 -112.368 60.345 -1380.68 GPRESSAVG: 1574800 627.935 -124.016 -124.503 -124.622 626.405 56.8407 -93.4555 59.3978 -1367.42 ENERGY: 1574800 6421.5368 12305.8507 5069.8005 226.6543 -113823.8016 1372.4030 3.2916 0.0000 35226.8324 -53197.4324 308.6356 -88424.2648 -53010.3237 309.3302 -12217.2828 121.8117 454409.6396 -38.6447 -37.6936 SMD 1574900 -16.1163 -6.28022 -10.8181 0 -0 155.316 PRESSURE: 1574900 -11534 -132.043 231.927 -132.043 -12098.7 479.642 238.133 466.904 -13679.4 GPRESSURE: 1574900 875.085 -85.7808 39.1646 -57.308 647.922 267 102.403 149.269 -1363.57 PRESSAVG: 1574900 659.473 -79.8267 -18.5316 -79.8267 656.9 111.156 -9.67082 104.992 -1318.87 GPRESSAVG: 1574900 666.151 -89.4328 -17.4303 -73.0453 657.908 114.784 -28.1743 109.222 -1321.52 ENERGY: 1574900 6462.4659 12229.2773 5028.9526 236.9784 -113656.4128 1223.6840 5.3074 0.0000 35312.3426 -53157.4046 309.3848 -88469.7473 -52966.0719 309.2028 -12437.3546 53.1454 455187.7931 -0.8330 0.8450 SMD 1575000 -17.0176 -6.27935 -10.7814 0 -0 142.238 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1575000 -11962.8 -35.2525 214.658 -35.2525 -12212.6 335.891 219.657 325.602 -13691 GPRESSURE: 1575000 379.846 153.834 242.016 96.468 243.138 51.9915 223.554 183.217 -1567.49 PRESSAVG: 1575000 783.817 -77.5793 -74.4872 -77.5793 609.652 141.568 -69.2718 126.015 -1273.28 GPRESSAVG: 1575000 775.435 -65.0114 -65.8935 -83.241 608.272 144.617 -66.3499 123.243 -1279.82 TIMING: 1575000 CPU: 7237.42, 0.02288/step Wall: 7237.42, 0.02288/step, 36.125 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1575000 6502.5526 12353.2955 5073.6200 244.0455 -113845.4374 1399.1481 4.2436 0.0000 35125.1338 -53143.3983 307.7446 -88268.5320 -52960.5623 309.3790 -12622.1126 -314.8358 454835.3121 40.0621 34.6287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1575000 WRITING COORDINATES TO DCD FILE AT STEP 1575000 WRITING COORDINATES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART VELOCITIES SMD 1575100 -16.8766 -6.27511 -10.7393 0 -0 127.236 PRESSURE: 1575100 -11759.4 -173.535 84.3769 -173.535 -11579.9 493.961 93.6527 479.687 -13770.5 GPRESSURE: 1575100 533.924 -207.392 195.344 -74.2314 582.49 37.5674 184.352 404.216 -1345.73 PRESSAVG: 1575100 665.076 -84.1346 112.943 -84.1346 603.46 152.496 122.603 141.011 -1241.34 GPRESSAVG: 1575100 671.981 -98.3866 102.521 -83.4803 596.026 148.64 128.288 143.248 -1240.55 ENERGY: 1575100 6463.6146 12319.7781 5060.9698 241.7935 -113727.0905 1374.8109 3.3564 0.0000 35202.6960 -53060.0713 308.4241 -88262.7673 -52870.6516 309.1249 -12369.9377 -76.4401 455206.2098 9.0650 9.1534 SMD 1575200 -16.5109 -6.2826 -11.0169 0 -0 223.332 PRESSURE: 1575200 -11417.9 77.4712 -138.439 77.4712 -11383.7 291.223 -128.152 284.855 -13503.5 GPRESSURE: 1575200 675.27 -76.3471 62.3653 -158.666 651.725 172.035 -77.9615 32.1318 -1247.48 PRESSAVG: 1575200 707.51 11.4597 -164.621 11.4597 713.917 142.805 -155.85 136.504 -1406.88 GPRESSAVG: 1575200 704.211 24.0807 -162.861 11.9125 724.118 144.278 -152.319 140.23 -1402.47 ENERGY: 1575200 6424.6724 12300.9348 5012.1609 234.5069 -113840.5913 1544.4012 2.2795 0.0000 35336.4315 -52985.2042 309.5958 -88321.6356 -52798.8715 309.9608 -12101.6909 26.5066 455388.5820 4.8498 8.6182 LDB: ============= START OF LOAD BALANCING ============== 7249.61 LDB: ============== END OF LOAD BALANCING =============== 7249.62 SMD 1575300 -16.975 -7.02257 -10.5857 0 -0 73.1958 PRESSURE: 1575300 -11827.2 -112.536 70.7832 -112.536 -11770.7 212.493 76.9474 203.194 -13483.8 GPRESSURE: 1575300 367.176 -222.402 15.0833 113.846 372.96 75.1342 -13.2823 103.172 -1262.91 PRESSAVG: 1575300 570.404 -93.5677 11.8033 -93.5677 727.328 115.518 17.9737 104.552 -1358.82 GPRESSAVG: 1575300 572.474 -94.8568 14.7473 -85.9355 719.861 113.214 11.2305 100.47 -1365.86 ENERGY: 1575300 6431.7670 12213.7385 5134.2633 236.8933 -113637.7876 1427.9573 2.1013 0.0000 35234.1083 -52956.9586 308.6993 -88191.0668 -52768.9871 309.6334 -12360.5943 -174.2584 455752.2150 -20.3640 -24.5073 LDB: ============= START OF LOAD BALANCING ============== 7251.89 LDB: TIME 7251.89 LOAD: AVG 1.50609 MAX 1.5631 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22507 LDB: TIME 7251.9 LOAD: AVG 1.50609 MAX 1.5631 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22507 LDB: ============== END OF LOAD BALANCING =============== 7251.9 SMD 1575400 -16.7728 -6.49892 -10.5184 0 -0 49.4796 PRESSURE: 1575400 -11677.5 -196.153 -98.1229 -196.153 -11589.6 271.086 -93.9323 250.557 -13102 GPRESSURE: 1575400 1098.14 -247.374 -4.75994 -158.4 1145.23 84.5515 -271.944 141.377 -1038.74 PRESSAVG: 1575400 632.837 -3.1485 -12.9714 -3.1485 734.806 41.2292 -3.48471 27.75 -1350.77 GPRESSAVG: 1575400 631.689 -1.58773 -12.8839 -12.5082 744.118 50.2918 -12.0874 38.5916 -1349.35 ENERGY: 1575400 6471.2068 12262.7571 5030.7921 257.8283 -114186.3109 1693.2605 1.8741 0.0000 35494.4446 -52974.1473 310.9802 -88468.5919 -52782.7017 309.2801 -12122.9957 401.5460 454021.1450 5.6260 8.8205 SMD 1575500 -16.1959 -7.00387 -10.6178 0 -0 83.6481 PRESSURE: 1575500 -11767.2 -101.212 348.333 -101.212 -11537.1 168.029 347.938 156.245 -13579 GPRESSURE: 1575500 735.797 -100.456 164.1 -77.7438 751.153 34.9735 12.9343 234.147 -1419.26 PRESSAVG: 1575500 662.355 -56.2759 -5.4977 -56.2759 590.421 114.829 -2.90942 101.827 -1216.3 GPRESSAVG: 1575500 661.318 -53.8868 -12.4751 -57.5523 586.654 108.9 1.11406 95.0128 -1210.37 ENERGY: 1575500 6563.2538 12210.7531 5124.8478 268.1584 -113811.8827 1359.3486 2.9666 0.0000 35224.4988 -53058.0555 308.6152 -88282.5543 -52871.1075 310.2431 -12294.4233 22.5646 455182.5596 12.1574 12.5353 SMD 1575600 -16.2126 -6.57288 -10.1439 0 0 -81.3081 PRESSURE: 1575600 -12180.2 56.5855 200.89 56.5855 -12188.9 -23.0829 202.824 -35.2918 -13874.6 GPRESSURE: 1575600 220.458 111.618 141.567 21.7423 216.366 90.1344 26.3432 -83.3519 -1545.8 PRESSAVG: 1575600 660.67 39.5196 84.2302 39.5196 577.868 74.8397 84.5277 63.8002 -1226.6 GPRESSAVG: 1575600 655.955 40.3666 91.2757 48.2831 566.399 85.5193 92.5913 70.9008 -1225.01 ENERGY: 1575600 6594.9547 12177.2549 5079.5342 245.0738 -113639.5464 1281.0663 1.7976 0.0000 35184.4794 -53075.3855 308.2645 -88259.8649 -52892.5187 309.7691 -12747.9056 -369.6603 455329.6555 3.9793 -0.8836 SMD 1575700 -15.9786 -6.83712 -10.7956 0 -0 144.726 PRESSURE: 1575700 -11843.2 -132.336 -132.796 -132.336 -11797 -130.021 -139.08 -147.68 -13098.7 GPRESSURE: 1575700 561.031 -283.828 95.0371 -117.159 449.336 -149.391 92.1255 -132.756 -1048.51 PRESSAVG: 1575700 525.647 39.5468 -33.0009 39.5468 589.073 84.8879 -36.2766 67.2497 -1121.71 GPRESSAVG: 1575700 527.021 39.5961 -23.4195 31.4755 597.1 67.8473 -39.2666 57.4887 -1130.9 ENERGY: 1575700 6460.5155 12216.3286 5065.5712 258.5910 -113380.7199 1077.1129 2.9923 0.0000 35129.2811 -53170.3274 307.7809 -88299.6085 -52985.2807 309.2379 -12246.2946 -12.7151 454991.6549 -2.3293 -2.2599 SMD 1575800 -16.1645 -6.73533 -10.0011 0 0 -131.642 PRESSURE: 1575800 -12167.6 97.7345 -560.673 97.7345 -11749.9 -365.65 -555.362 -390.843 -13678.1 GPRESSURE: 1575800 227.9 105.483 -341.527 110.006 110.544 -303.561 -302.702 -294.435 -1499.3 PRESSAVG: 1575800 590.593 96.3113 -30.0145 96.3113 573.055 14.5798 -30.9361 -10.2244 -1147.38 GPRESSAVG: 1575800 595.092 90.1135 -37.9795 97.7347 571.385 22.353 -42.8848 -13.1975 -1143.87 ENERGY: 1575800 6424.6722 12309.4289 5078.1870 259.0164 -113571.9640 999.6816 3.0446 0.0000 35314.5731 -53183.3601 309.4043 -88497.9332 -52990.0084 309.3181 -12531.8891 -386.9528 455306.1719 5.4241 7.5357 SMD 1575900 -16.6263 -7.35743 -10.0577 0 0 -112.299 PRESSURE: 1575900 -11548.8 -57.5668 -552.742 -57.5668 -11289.7 -36.6746 -544.361 -48.8197 -13138.4 GPRESSURE: 1575900 655.288 -10.2318 -402.456 25.5282 524.927 -110.752 -264.982 3.10776 -1062.8 PRESSAVG: 1575900 480.045 123.972 -76.9149 123.972 683.526 108.837 -70.9313 91.9712 -1204.08 GPRESSAVG: 1575900 479.973 124.665 -85.8155 134.312 677.004 106.037 -56.7246 100.351 -1200.32 ENERGY: 1575900 6415.5984 12179.1303 5001.8105 254.1353 -113527.2619 1159.1367 3.2289 0.0000 35264.3769 -53249.8448 308.9645 -88514.2217 -53061.9730 309.3452 -11992.2731 39.1396 455772.7100 -13.5016 -14.4464 SMD 1576000 -16.515 -6.64188 -10.5904 0 -0 72.4003 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1576000 -11137.5 -52.1801 75.7512 -52.1801 -11524.9 339.37 82.0493 332.566 -12731.2 GPRESSURE: 1576000 842.424 -8.60762 80.0007 -116.651 610.013 231.812 12.4363 157.827 -812.69 PRESSAVG: 1576000 519.346 40.3441 -19.8326 40.3441 585.375 97.6033 -12.7198 86.388 -1078.33 GPRESSAVG: 1576000 516.687 45.227 -15.6764 34.7329 597.702 96.5404 -21.3846 79.6062 -1077.96 TIMING: 1576000 CPU: 7260.26, 0.0228449/step Wall: 7260.26, 0.0228449/step, 36.0631 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1576000 6406.7569 12174.9334 5060.8485 261.1525 -113759.4801 1423.2545 3.3760 0.0000 35164.1172 -53265.0412 308.0861 -88429.1584 -53082.2785 309.1537 -11797.8513 213.2489 455320.6588 8.7985 12.1414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1576000 WRITING COORDINATES TO DCD FILE AT STEP 1576000 WRITING COORDINATES TO RESTART FILE AT STEP 1576000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1576000 FINISHED WRITING RESTART VELOCITIES SMD 1576100 -16.9012 -6.52677 -10.3461 0 0 -12.8019 PRESSURE: 1576100 -11760.9 53.5701 345.782 53.5701 -11887.2 179.415 352.239 164.725 -13554.3 GPRESSURE: 1576100 540.021 70.3367 204.78 -63.3497 490.924 246.455 110.159 53.1135 -1494.92 PRESSAVG: 1576100 626.601 -37.5108 114.099 -37.5108 660.506 108.918 119.343 96.5261 -1282.78 GPRESSAVG: 1576100 641.378 -44.3725 108.638 -42.489 658.62 116.653 114.92 100.704 -1289.14 ENERGY: 1576100 6456.9439 12163.0920 5032.4032 248.2225 -113962.9359 1507.1009 2.1990 0.0000 35285.8539 -53267.1205 309.1527 -88552.9744 -53078.3441 309.3383 -12400.8165 -154.6592 454882.6429 1.4435 3.6183 SMD 1576200 -16.6993 -6.25265 -10.2945 0 0 -31.0951 PRESSURE: 1576200 -11261.1 -164.068 56.6299 -164.068 -11633 368.239 66.7432 362.187 -12959.6 GPRESSURE: 1576200 1025.48 55.8227 63.5765 113.807 736.749 127.232 -12.4012 266.621 -664.447 PRESSAVG: 1576200 693.404 -36.7805 127.241 -36.7805 514.792 153.791 138.293 145.18 -1251.2 GPRESSAVG: 1576200 684.846 -38.2706 133.671 -25.9179 514.624 147.566 135 144.89 -1244.57 ENERGY: 1576200 6383.1611 12195.3064 5081.4175 254.2290 -113718.0679 1405.0627 2.2266 0.0000 35127.3490 -53269.3156 307.7640 -88396.6646 -53084.5280 308.9008 -11951.2382 365.9265 454701.8103 -14.3337 -15.0337 SMD 1576300 -16.2973 -6.35008 -10.4443 0 -0 20.594 PRESSURE: 1576300 -12178.7 -37.3472 206.332 -37.3472 -12645.3 -65.8712 215.72 -61.6772 -14020.3 GPRESSURE: 1576300 -1.76808 30.8406 473.882 119.508 -299.389 -30.8194 332.705 47.7857 -1662.09 PRESSAVG: 1576300 650.597 -1.82098 184.971 -1.82098 665.359 120.562 194.741 121.281 -1263.38 GPRESSAVG: 1576300 647.02 7.59578 181.97 -16.5285 661.269 122.781 209.912 108.755 -1256.26 ENERGY: 1576300 6443.5030 12398.6207 5060.2239 242.0746 -113423.1026 1139.1786 3.4870 0.0000 34962.7869 -53173.2278 306.3222 -88136.0147 -52990.6365 308.5994 -12948.0940 -654.4158 455997.4437 17.5264 17.3438 SMD 1576400 -16.023 -6.86122 -10.4813 0 -0 33.1065 PRESSURE: 1576400 -11957.6 -42.4299 317.551 -42.4299 -10761.1 -35.8628 330.281 -39.9396 -13671.7 GPRESSURE: 1576400 677.16 23.9089 291.963 -97.8665 1310.24 -44.6619 244.077 73.1447 -1221.65 PRESSAVG: 1576400 672.688 62.3994 45.4324 62.3994 537.817 125.537 56.8108 125.008 -1316.26 GPRESSAVG: 1576400 683.464 59.1837 48.9095 67.2442 539.409 129.867 49.4671 130.373 -1329.13 ENERGY: 1576400 6424.4121 12222.7100 5086.1785 252.1623 -113831.9051 1435.2055 3.3039 0.0000 35142.5476 -53265.3853 307.8971 -88407.9329 -53082.3986 309.0263 -12130.1239 255.2490 454759.3966 -35.2515 -35.4201 SMD 1576500 -16.0924 -6.1477 -10.8872 0 -0 173.778 PRESSURE: 1576500 -11822.9 197.424 211.309 197.424 -11915.9 275.883 218.826 268.714 -13319 GPRESSURE: 1576500 665.987 -1.33768 317.195 -45.8604 455.042 171.04 186.011 136.263 -1127.79 PRESSAVG: 1576500 581.475 -6.07472 58.0276 -6.07472 680.57 98.1501 67.2183 92.842 -1232.28 GPRESSAVG: 1576500 576.023 -7.14964 50.7233 -18.0376 679.648 82.9381 73.5472 103.257 -1235.31 ENERGY: 1576500 6445.8439 12076.4361 5121.4047 256.2594 -113421.3645 1126.5887 2.9768 0.0000 35165.5976 -53226.2573 308.0991 -88391.8549 -53045.0559 308.5565 -12352.6269 -2.2526 456055.1628 9.9218 6.7879 SMD 1576600 -16.1611 -6.14755 -10.8667 0 -0 166.315 PRESSURE: 1576600 -11645.6 -27.8475 -338.881 -27.8475 -11211.7 448.869 -336.444 436.323 -13152.8 GPRESSURE: 1576600 648.99 -274.695 -87.7666 9.53175 934.944 206.566 -69.9659 335.404 -1242.78 PRESSAVG: 1576600 676.828 -0.870182 4.87972 -0.870182 473.424 63.6059 9.01796 50.8545 -1153.34 GPRESSAVG: 1576600 671.25 -5.64789 14.6176 13.7803 475.173 73.0298 12.0569 43.5535 -1144.12 ENERGY: 1576600 6298.1040 12275.5852 5047.3603 232.0935 -113822.3053 1439.5659 3.5665 0.0000 35200.4940 -53325.5358 308.4048 -88526.0298 -53139.5582 308.4968 -12003.3519 113.7171 455215.4581 -1.0293 0.7687 SMD 1576700 -15.9657 -6.79831 -10.1806 0 0 -72.3833 PRESSURE: 1576700 -11364.4 -3.05728 -134.321 -3.05728 -11626.8 394.056 -125.716 387.187 -13213.9 GPRESSURE: 1576700 1182.62 50.1366 61.4262 -8.12074 579.706 383.378 199.668 -2.09492 -997.713 PRESSAVG: 1576700 574.166 -5.81408 -49.0644 -5.81408 551.517 109.201 -42.1763 97.5309 -1165.77 GPRESSAVG: 1576700 576.044 0.0520494 -46.1525 -11.9835 553.227 109.22 -47.1754 91.7551 -1167.2 ENERGY: 1576700 6350.2303 12193.5771 5057.3655 256.3760 -113941.0976 1525.4433 3.5018 0.0000 35235.1685 -53319.4352 308.7086 -88554.6037 -53133.3489 308.7917 -12068.3962 254.8724 454646.3328 -13.3628 -12.6430 SMD 1576800 -16.0327 -7.11746 -9.93032 0 0 -159.69 PRESSURE: 1576800 -11884.7 -221.688 -137.648 -221.688 -11732.8 -117.559 -129.304 -128.658 -13840.1 GPRESSURE: 1576800 531.471 -67.1711 22.1652 28.8897 611.518 -171.914 222.162 -46.1885 -1406 PRESSAVG: 1576800 601.812 -1.88879 -78.6359 -1.88879 644.464 46.6696 -70.4282 40.4213 -1181.7 GPRESSAVG: 1576800 608.175 2.5231 -77.6718 -0.789012 642.663 52.2337 -79.641 60.3465 -1180.17 ENERGY: 1576800 6404.8417 12117.4566 5085.0364 234.8554 -113718.3161 1194.5241 3.3557 0.0000 35329.6374 -53348.6090 309.5363 -88678.2463 -53162.4752 309.3714 -12485.8812 -87.6716 454717.0309 21.5270 23.5558 SMD 1576900 -16.1045 -6.98224 -10.279 0 0 -38.9068 PRESSURE: 1576900 -11349.6 -10.604 96.9684 -10.604 -11563.6 268.38 111.814 258.448 -13256.2 GPRESSURE: 1576900 1058.62 43.1898 88.6016 74.5005 575.323 93.0484 190.616 101.752 -971.624 PRESSAVG: 1576900 622.378 -14.5322 43.1256 -14.5322 502.224 10.0686 55.6701 -2.15101 -1217.23 GPRESSAVG: 1576900 609.744 -26.149 29.5305 -7.24947 510.168 -1.72517 63.755 -7.30029 -1224.96 ENERGY: 1576900 6419.5799 12159.9967 5065.4770 254.6906 -113893.6271 1516.7015 3.1934 0.0000 35100.2534 -53373.7347 307.5266 -88473.9881 -53193.1238 308.2083 -12056.4295 220.7715 454091.6022 -30.8749 -35.0170 SMD 1577000 -15.9977 -6.9188 -10.7672 0 -0 130.327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1577000 -12214.8 -390.472 136.037 -390.472 -11895 576.564 145.934 562.397 -13719.7 GPRESSURE: 1577000 110.952 -295.792 145.508 -329.33 612.491 137.104 124.415 98.4133 -1426.11 PRESSAVG: 1577000 690.852 -1.66751 -47.0246 -1.66751 563.05 103.791 -36.5575 90.3624 -1188.83 GPRESSAVG: 1577000 695.748 2.97776 -33.6953 -7.28442 555.084 112.776 -41.1642 83.8778 -1177.89 TIMING: 1577000 CPU: 7283.15, 0.0228934/step Wall: 7283.15, 0.0228934/step, 36.1335 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1577000 6505.0307 12098.1655 5071.7013 240.6911 -113834.9467 1406.7899 2.5662 0.0000 35110.0300 -53399.9720 307.6122 -88510.0020 -53215.8157 308.0767 -12609.8538 -234.2221 454330.9797 21.6902 24.3135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1577000 WRITING COORDINATES TO DCD FILE AT STEP 1577000 WRITING COORDINATES TO RESTART FILE AT STEP 1577000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1577000 FINISHED WRITING RESTART VELOCITIES SMD 1577100 -15.9223 -6.97607 -10.5109 0 -0 40.9694 PRESSURE: 1577100 -11816.3 -217.51 181.116 -217.51 -12558.2 406.151 189.785 397.145 -13516.3 GPRESSURE: 1577100 526.26 -156.307 269.183 -109.228 -77.4467 130.873 289.281 67.056 -1333.3 PRESSAVG: 1577100 713.484 -67.7301 -65.5523 -67.7301 537.965 62.6867 -55.0158 49.3806 -1175.56 GPRESSAVG: 1577100 707.279 -62.4398 -68.1159 -68.6366 535.535 60.4574 -50.335 46.2345 -1177.35 ENERGY: 1577100 6424.0085 12204.6915 5027.8409 223.3891 -113610.1992 1201.1524 2.6543 0.0000 35177.1938 -53349.2688 308.2007 -88526.4626 -53169.1261 308.0448 -12630.2435 -294.8280 454360.2803 25.2964 21.8229 SMD 1577200 -16.7625 -6.99061 -10.2214 0 0 -59.9437 PRESSURE: 1577200 -10787.3 37.2381 -114.307 37.2381 -11642.1 85.7379 -109.325 74.5665 -13192.8 GPRESSURE: 1577200 1166.72 -298.786 62.3853 -43.6159 633.576 -140.664 -11.0793 -47.763 -1044 PRESSAVG: 1577200 649.275 -16.7091 33.9976 -16.7091 559.199 56.8711 39.0531 48.2272 -1159.14 GPRESSAVG: 1577200 652.515 -22.1815 25.3827 -17.1606 562.831 56.0465 48.4702 50.372 -1166 ENERGY: 1577200 6315.9315 12066.8249 5106.6377 234.8416 -113612.1378 1211.1899 2.5319 0.0000 35329.2384 -53344.9421 309.5328 -88674.1805 -53161.7823 308.7970 -11874.0796 252.0984 454887.7391 16.4441 16.4488 SMD 1577300 -16.5077 -6.88693 -10.1597 0 0 -81.7253 PRESSURE: 1577300 -10930.4 41.4777 -54.067 41.4777 -11803.6 -162.569 -45.8254 -155.505 -13262.2 GPRESSURE: 1577300 884.796 68.6634 -59.7424 -85.0327 419.175 -278.083 164.416 -362.017 -1206.41 PRESSAVG: 1577300 653.597 -26.8643 -43.0568 -26.8643 507.631 54.2464 -35.2463 53.5972 -1264.28 GPRESSAVG: 1577300 659.989 -25.8625 -37.9753 -22.5393 509.004 53.7681 -47.4975 59.8884 -1258.51 ENERGY: 1577300 6407.7304 12258.4523 5084.5388 248.2527 -113761.8165 1228.8347 1.2760 0.0000 35203.8497 -53328.8820 308.4342 -88532.7317 -53148.4188 308.6270 -11998.7256 32.5207 454377.8881 -34.3495 -29.8397 SMD 1577400 -16.0103 -7.22876 -10.5786 0 -0 63.4343 PRESSURE: 1577400 -11420.6 -58.1624 -146.445 -58.1624 -12242.2 351.137 -141.598 367.599 -13704.8 GPRESSURE: 1577400 807.569 -64.1117 -50.2993 -38.0231 298.814 20.6144 -63.0145 190.46 -1719 PRESSAVG: 1577400 652.975 -35.303 -24.5517 -35.303 526.052 56.3919 -19.115 70.3361 -1113.19 GPRESSAVG: 1577400 649.561 -27.5047 -38.4666 -37.1224 530.528 50.8891 -15.7014 64.1334 -1113.14 ENERGY: 1577400 6389.5484 12314.8847 5099.8046 232.1313 -113632.0740 1060.0234 2.0511 0.0000 35203.0453 -53330.5853 308.4272 -88533.6306 -53147.9990 308.9180 -12455.8507 -204.2052 454885.5252 21.9458 22.3167 SMD 1577500 -16.1959 -6.96618 -10.4909 0 -0 32.6107 PRESSURE: 1577500 -11732.6 -177.194 -211.852 -177.194 -12019.3 69.6373 -205.19 77.6576 -13174.3 GPRESSURE: 1577500 540.769 -90.0816 -25.2505 89.3613 395.795 -45.4517 90.7345 23.685 -1319.7 PRESSAVG: 1577500 719.538 -24.5037 35.566 -24.5037 513.218 108.842 41.7712 120.53 -1192.6 GPRESSAVG: 1577500 718.977 -33.7814 48.9142 -15.9229 502.689 106.836 35.6819 131.877 -1198.43 ENERGY: 1577500 6362.3557 12290.0068 4988.9789 219.3088 -113375.3716 979.5919 1.9462 0.0000 35168.9086 -53364.2746 308.1281 -88533.1832 -53178.2697 308.6258 -12308.7443 -127.7119 454745.0888 13.3853 7.7467 SMD 1577600 -16.1898 -6.77418 -10.4309 0 -0 11.4292 PRESSURE: 1577600 -11477.1 -99.3088 265.975 -99.3088 -11639.1 238.358 275.853 242.142 -13259.6 GPRESSURE: 1577600 907.508 -69.4162 285.685 -75.9351 464.012 110.969 310.215 127.868 -1187.02 PRESSAVG: 1577600 758.334 -72.6348 71.7027 -72.6348 430.885 136.515 80.8075 142.967 -1185.27 GPRESSAVG: 1577600 759.168 -70.7949 63.9522 -78.3413 434.839 147.455 87.046 135.13 -1195.98 ENERGY: 1577600 6343.0336 12199.3248 5043.6629 251.1825 -113619.7101 1146.9799 2.0484 0.0000 35172.8917 -53460.5861 308.1630 -88633.4778 -53270.0994 308.0656 -12125.2939 61.4990 454688.5918 1.3160 -0.6588 SMD 1577700 -15.9412 -6.94799 -10.6427 0 -0 84.6725 PRESSURE: 1577700 -11900 -0.000684127 -48.1386 -0.000683955 -11959.6 26.8503 -30.3845 28.9738 -13591.2 GPRESSURE: 1577700 513.385 -75.9245 64.0775 -43.5483 308.953 -224.564 -91.4096 -271.517 -1263.83 PRESSAVG: 1577700 717.067 -62.6495 48.7014 -62.6495 499.444 31.9893 60.7867 36.772 -1196.39 GPRESSAVG: 1577700 711.252 -57.7774 56.663 -74.7535 501.927 24.2359 65.2355 32.6663 -1182.27 ENERGY: 1577700 6467.4951 12162.7599 5065.2330 238.5837 -113926.8794 1398.6358 2.8421 0.0000 35061.8142 -53529.5155 307.1898 -88591.3298 -53338.1515 307.3858 -12483.6233 -147.1628 456128.0579 6.7061 10.3036 SMD 1577800 -16.0766 -7.12801 -10.5229 0 -0 42.6976 PRESSURE: 1577800 -11957.2 -531.73 -201.078 -531.73 -10889.4 289.354 -191.469 292.671 -13122.2 GPRESSURE: 1577800 526.636 -385.121 -153.717 -305.062 1067.78 5.23058 9.50655 -77.7261 -950.215 PRESSAVG: 1577800 595.228 -51.5945 29.1559 -51.5945 648.278 19.137 43.0111 21.763 -1190.3 GPRESSAVG: 1577800 600.721 -56.9815 24.7997 -44.1506 642.435 31.3188 35.2234 15.5523 -1193.06 ENERGY: 1577800 6351.7875 12267.3242 5034.0459 246.1675 -113907.2419 1272.5255 4.5944 0.0000 35160.1888 -53570.6083 308.0517 -88730.7971 -53384.8960 307.9516 -11989.5783 214.7326 454475.5040 17.7354 16.6992 SMD 1577900 -16.0127 -7.23898 -10.523 0 -0 42.3741 PRESSURE: 1577900 -10981.6 142.909 453.642 142.909 -11432.1 78.1154 460.957 77.637 -13048.4 GPRESSURE: 1577900 1165.84 -49.4481 270.918 85.3283 619.505 46.9745 528.472 -10.3128 -728.854 PRESSAVG: 1577900 606.472 -60.6764 99.5646 -60.6764 579.258 83.0031 109.492 82.4339 -1183.02 GPRESSAVG: 1577900 603.914 -65.7972 90.1251 -57.0622 578.667 75.8041 114.42 78.7275 -1180.99 ENERGY: 1577900 6389.0639 12375.4864 5093.6250 237.6118 -113982.4318 1288.5978 4.9401 0.0000 35036.7909 -53556.3159 306.9706 -88593.1069 -53367.0254 307.7948 -11820.6880 352.1650 454778.8739 0.9032 0.5306 SMD 1578000 -15.696 -6.99656 -10.6283 0 -0 78.6057 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1578000 -11668 85.7444 -290.203 85.7444 -11600.6 42.4831 -276.322 43.024 -13115.4 GPRESSURE: 1578000 284.869 258.641 -180.689 189.641 335.271 -59.9878 -178.892 34.68 -944.085 PRESSAVG: 1578000 599.055 -62.8299 -9.83428 -62.8299 538.941 80.885 0.270074 83.4722 -1177.37 GPRESSAVG: 1578000 605.033 -60.4407 0.677023 -54.63 544.502 82.6829 2.34466 93.022 -1181.06 TIMING: 1578000 CPU: 7306.16, 0.0230067/step Wall: 7306.16, 0.0230067/step, 36.3059 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1578000 6349.9538 12267.2912 5026.3111 230.2702 -113732.1957 1218.6294 2.7363 0.0000 35148.1779 -53488.8260 307.9465 -88637.0039 -53299.5276 308.6460 -12128.0244 -107.9819 454903.0758 -13.1243 -10.5088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1578000 WRITING COORDINATES TO DCD FILE AT STEP 1578000 WRITING COORDINATES TO RESTART FILE AT STEP 1578000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1578000 FINISHED WRITING RESTART VELOCITIES SMD 1578100 -16.3179 -7.12516 -10.1572 0 0 -85.4011 PRESSURE: 1578100 -11881.3 -398.203 -143.94 -398.203 -11753.4 45.0915 -136.179 46.6737 -13451.8 GPRESSURE: 1578100 185.798 71.4899 -67.6753 -243.554 151.644 61.0917 61.204 -122.807 -1457.53 PRESSAVG: 1578100 689.632 -29.1916 -33.4129 -29.1916 497.541 -11.0887 -23.4287 -9.83877 -1142.81 GPRESSAVG: 1578100 680.41 -20.9086 -30.7035 -38.5326 501.829 -13.569 -22.0984 -9.8837 -1148.81 ENERGY: 1578100 6318.2554 12142.4590 5015.2671 257.2473 -113701.0524 1278.4228 1.9689 0.0000 35197.6832 -53489.7487 308.3802 -88687.4319 -53297.4833 307.9768 -12362.1751 -373.3625 455792.6381 14.7880 11.1424 SMD 1578200 -16.4833 -7.07464 -10.0938 0 0 -107.776 PRESSURE: 1578200 -11084.2 165.023 -427.521 165.023 -11239.7 179.492 -417.257 174.837 -13694.9 GPRESSURE: 1578200 1205.97 173.093 -69.145 117.322 902.839 160.413 -245.357 144.028 -1349.21 PRESSAVG: 1578200 734.821 -78.4484 -38.0034 -78.4484 614.774 104.957 -28.8254 100.064 -1278.73 GPRESSAVG: 1578200 747.271 -87.547 -32.466 -68.1322 607.643 109.149 -37.2118 104.304 -1267.41 ENERGY: 1578200 6272.2586 12237.9239 5015.8913 241.0694 -113853.7150 1433.7564 2.2358 0.0000 35216.5745 -53434.0051 308.5457 -88650.5796 -53241.5017 308.9182 -12006.2375 253.1979 454727.2079 23.6219 29.1680 SMD 1578300 -16.2127 -6.96655 -10.3997 0 0 -1.83908 PRESSURE: 1578300 -11686.1 79.2179 9.41672 79.2179 -11887.4 391.197 15.982 379.947 -14026.1 GPRESSURE: 1578300 582.624 142.446 75.0054 60.7038 447.363 277.782 -58.6862 301.008 -1567.29 PRESSAVG: 1578300 844.459 -49.3719 -65.3002 -49.3719 546.689 160.265 -54.8103 154.013 -1333.73 GPRESSAVG: 1578300 838.178 -53.7003 -76.3823 -61.3759 548.76 153.638 -59.5915 149.041 -1338.73 ENERGY: 1578300 6347.3656 12241.0738 5065.4406 258.0484 -113675.0848 1120.0753 3.9266 0.0000 35149.7391 -53489.4153 307.9602 -88639.1545 -53304.8878 307.8644 -12533.2165 -179.1015 455442.1986 19.1381 16.0709 SMD 1578400 -16.2598 -7.15402 -10.47 0 -0 22.2318 PRESSURE: 1578400 -11587.6 -720.738 371.747 -720.738 -11900.8 239.099 376.341 222.647 -13949.6 GPRESSURE: 1578400 654.419 -129.409 241.208 -278.729 351.673 199.079 77.0514 96.9167 -1508.59 PRESSAVG: 1578400 778.984 -18.7258 8.37178 -18.7258 480.83 83.9672 11.525 74.1442 -1290.6 GPRESSAVG: 1578400 768.156 -15.0557 20.368 -14.6133 483.765 94.9772 17.022 73.9607 -1285.82 ENERGY: 1578400 6365.6432 12122.9747 4993.2547 253.0105 -113937.7753 1443.9770 3.9010 0.0000 35171.4925 -53583.5217 308.1507 -88755.0142 -53394.0491 308.3756 -12479.3462 -167.5007 454907.7103 -10.2627 -11.2996 SMD 1578500 -16.2662 -6.54924 -10.8772 0 -0 163.341 PRESSURE: 1578500 -11246.5 -91.5169 102.258 -91.5169 -11838.3 -114.613 106.162 -128.057 -13440.8 GPRESSURE: 1578500 895.153 127.751 -230.228 127.487 452.532 -300.588 -131.905 -206.654 -1224.95 PRESSAVG: 1578500 799.019 -98.9885 17.2351 -98.9885 541.146 166.545 18.6721 150.517 -1261.31 GPRESSAVG: 1578500 803.858 -103.771 16.3219 -101.077 540.417 157.591 9.44022 144.484 -1270.49 ENERGY: 1578500 6352.2371 12171.5602 5036.8920 237.0488 -113683.9361 1144.6936 3.6727 0.0000 35221.6536 -53516.1779 308.5902 -88737.8314 -53330.6666 308.3403 -12175.1859 40.9112 455069.5892 26.2834 24.5939 SMD 1578600 -16.7067 -6.25204 -10.8003 0 -0 136.299 PRESSURE: 1578600 -11150.7 -68.8952 97.7335 -68.8952 -11922.8 54.6207 101.571 42.4048 -13310.2 GPRESSURE: 1578600 1011.31 -2.32967 -5.06182 -176.442 361.028 -184.424 -269.955 -221.546 -1099.45 PRESSAVG: 1578600 695.622 -68.1746 14.7388 -68.1746 570.476 -5.10732 21.6003 -16.9587 -1283.88 GPRESSAVG: 1578600 705.257 -66.1119 10.9795 -72.6395 572.393 -1.15719 29.7538 -15.2868 -1282.08 ENERGY: 1578600 6349.8098 12202.1563 5064.8316 245.6741 -113758.3408 1314.5019 3.4575 0.0000 35015.3856 -53562.5241 306.7830 -88577.9097 -53379.0267 307.4695 -12127.8762 90.9621 454679.7268 -5.9273 -1.4780 SMD 1578700 -16.4031 -6.15581 -10.539 0 -0 45.172 PRESSURE: 1578700 -11726.9 155.065 53.3965 155.065 -11510.8 230.4 54.0533 218.642 -12893.6 GPRESSURE: 1578700 560.659 251.953 157.698 224.195 782.504 -104.651 -31.4735 70.948 -703.498 PRESSAVG: 1578700 619.041 -66.2995 -33.5707 -66.2995 504.841 58.8854 -32.3338 46.1976 -1128.24 GPRESSAVG: 1578700 615.879 -66.8096 -35.9787 -50.1579 504.587 58.9295 -24.4311 51.7068 -1123.93 ENERGY: 1578700 6402.2179 12194.4689 4987.0447 240.7081 -113880.5966 1446.3329 3.5408 0.0000 35215.4646 -53390.8186 308.5360 -88606.2832 -53202.9701 308.2778 -12043.7546 213.2218 454467.9754 -1.4512 -1.1562 SMD 1578800 -16.1639 -6.00921 -10.0824 0 0 -113.812 PRESSURE: 1578800 -10914.2 -62.9784 107.923 -62.9784 -11385.1 296.265 117.412 280.555 -13167.9 GPRESSURE: 1578800 1145.64 158.953 105.616 99.8551 954.87 262.712 171.984 187.837 -881.32 PRESSAVG: 1578800 670.885 -139.967 21.6913 -139.967 558.568 153.427 27.2393 139.951 -1282.7 GPRESSAVG: 1578800 670.287 -131.675 28.5656 -140.743 557.996 154.275 11.3048 137.678 -1286.36 ENERGY: 1578800 6416.6295 12353.9723 5032.1668 241.1675 -113664.1659 1318.6292 3.3786 0.0000 34964.5607 -53333.6613 306.3377 -88298.2220 -53149.1329 308.6222 -11822.3965 406.3961 455066.5525 -17.7504 -19.3578 SMD 1578900 -16.1799 -6.51305 -10.2597 0 0 -52.5782 PRESSURE: 1578900 -11812.8 -462.298 -59.2041 -462.298 -11627.6 321.799 -42.1474 315.054 -13665.1 GPRESSURE: 1578900 551.363 -9.64705 -54.5328 -202.092 319.897 190.572 129.441 139.379 -1630.4 PRESSAVG: 1578900 726.896 -125.246 -8.04096 -125.246 574.86 108.208 4.98967 94.6633 -1315.5 GPRESSAVG: 1578900 719.165 -127.031 -17.8441 -135.818 574.158 106.218 8.62077 98.9859 -1316.37 ENERGY: 1578900 6409.4566 12223.6779 5013.4801 255.5603 -113632.8285 1252.1205 3.1689 0.0000 35063.7837 -53411.5804 307.2071 -88475.3642 -53217.0023 307.9234 -12368.5009 -253.0475 455066.0286 -4.5808 -7.6831 SMD 1579000 -16.2087 -7.12496 -10.2956 0 0 -40.4322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1579000 -11778.7 -43.221 204.597 -43.221 -11734 296.119 213.911 291.302 -13398.2 GPRESSURE: 1579000 560.125 88.8405 14.5739 -67.8996 309.503 219.543 245.316 232.295 -1273.11 PRESSAVG: 1579000 705.421 -116.67 76.2812 -116.67 524.229 117.4 92.0322 110.884 -1171.71 GPRESSAVG: 1579000 716.982 -114.511 76.3157 -120.331 520.912 117.589 99.5986 113.456 -1166.55 TIMING: 1579000 CPU: 7329.09, 0.0229273/step Wall: 7329.09, 0.0229273/step, 36.1741 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1579000 6473.3232 12254.9765 5024.3902 233.7887 -113644.8925 1107.8593 2.1628 0.0000 35124.7848 -53423.6070 307.7415 -88548.3919 -53237.2396 308.8810 -12303.6529 -134.4949 455537.9388 19.3126 23.7814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1579000 WRITING COORDINATES TO DCD FILE AT STEP 1579000 WRITING COORDINATES TO RESTART FILE AT STEP 1579000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1579000 FINISHED WRITING RESTART VELOCITIES SMD 1579100 -15.9589 -7.08755 -10.4393 0 -0 9.13633 PRESSURE: 1579100 -11625.3 -459.42 -160.487 -459.42 -11369.1 -115.216 -159.376 -119.81 -13129.8 GPRESSURE: 1579100 824.324 -240.09 -303.343 -356.921 851.537 -109.279 -299.369 -26.6621 -903.219 PRESSAVG: 1579100 656.312 -122.604 30.0353 -122.604 595.73 162.943 33.726 156.808 -1204.77 GPRESSAVG: 1579100 654.183 -127.91 26.9552 -113.817 599.711 163.612 33.1384 158.127 -1207.24 ENERGY: 1579100 6501.3526 12311.0920 5035.3137 227.7380 -114149.7098 1470.3694 3.6961 0.0000 35168.9936 -53431.1545 308.1288 -88600.1480 -53249.2931 309.3439 -12041.3967 257.5472 454970.6860 15.7579 15.5527 SMD 1579200 -16.2332 -6.43583 -10.4113 0 0 -0.922934 PRESSURE: 1579200 -11613.3 -309.421 179.836 -309.421 -11788.7 85.5813 183.796 87.2083 -13042.6 GPRESSURE: 1579200 850.245 -3.93377 -23.2389 32.8595 403.306 87.8645 111.888 21.7202 -745.04 PRESSAVG: 1579200 599.27 -136.602 209.698 -136.602 411.559 83.7099 212.529 82.81 -1093.81 GPRESSAVG: 1579200 597.983 -125.733 217.823 -140.47 411.353 82.0905 208.42 83.3069 -1089.11 ENERGY: 1579200 6345.2488 12263.3646 5063.0972 255.6268 -113870.5221 1280.0929 4.1631 0.0000 35202.0566 -53456.8721 308.4185 -88658.9286 -53263.4596 309.0456 -12148.1873 169.5034 455255.5341 -27.6603 -26.5922 LDB: ============= START OF LOAD BALANCING ============== 7341.33 LDB: ============== END OF LOAD BALANCING =============== 7341.33 SMD 1579300 -16.6085 -6.45234 -10.815 0 -0 138.975 PRESSURE: 1579300 -12014.5 49.0008 -68.4872 49.0008 -11977.2 23.82 -65.4602 19.6149 -13159.5 GPRESSURE: 1579300 578.944 249.258 -40.6564 -97.5447 418.256 -94.7358 -92.1318 181.986 -1196.78 PRESSAVG: 1579300 666.761 23.4744 96.8434 23.4744 481.04 40.6113 98.977 39.635 -1100.66 GPRESSAVG: 1579300 670.04 15.9742 90.7137 21.4747 485.294 33.6887 112.04 43.6084 -1109.14 ENERGY: 1579300 6420.3993 12437.6941 4981.7915 257.3306 -113791.1821 1184.8580 3.1921 0.0000 35053.2672 -53452.6493 307.1149 -88505.9164 -53260.7909 309.6940 -12383.7224 -66.5267 455441.7764 15.7128 15.3990 LDB: ============= START OF LOAD BALANCING ============== 7343.63 LDB: TIME 7343.63 LOAD: AVG 1.5144 MAX 1.54574 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23264 LDB: TIME 7343.63 LOAD: AVG 1.5144 MAX 1.54574 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23264 LDB: ============== END OF LOAD BALANCING =============== 7343.64 SMD 1579400 -15.9867 -6.98776 -10.4825 0 -0 23.0861 PRESSURE: 1579400 -12426.3 -154.527 334.796 -154.527 -12197.8 399.302 344.938 387.427 -13493 GPRESSURE: 1579400 108.375 9.31844 137.476 88.6142 358.094 151.642 257.055 197.654 -1535.47 PRESSAVG: 1579400 618.469 -1.08701 126.981 -1.08701 508.742 103.359 131.448 93.8449 -1062.63 GPRESSAVG: 1579400 617.981 2.73002 134.274 7.8662 509.021 111.408 110.094 84.3345 -1067.02 ENERGY: 1579400 6413.6461 12332.4190 5024.0907 239.5392 -113902.0847 1345.0487 3.4963 0.0000 35094.6862 -53449.1586 307.4778 -88543.8447 -53256.9798 309.0851 -12705.7000 -356.3341 456745.8954 21.5277 19.9945 SMD 1579500 -16.5062 -7.12809 -10.4588 0 -0 14.5223 PRESSURE: 1579500 -12304.1 65.3474 -6.00244 65.3474 -11664 429.415 1.53426 428.165 -13822.7 GPRESSURE: 1579500 248.489 -50.3019 -169.513 86.8526 701.844 199.895 -64.228 268.584 -1433.91 PRESSAVG: 1579500 710.671 -47.2579 177.416 -47.2579 389.421 171.387 187.413 161.384 -1162.78 GPRESSAVG: 1579500 703.217 -51.8854 168.515 -50.1824 387.551 157.33 200.317 162.994 -1162.46 ENERGY: 1579500 6449.7894 12255.5108 5063.6767 242.5788 -113940.6150 1388.7166 2.3884 0.0000 35038.1340 -53499.8203 306.9823 -88537.9542 -53308.5522 308.2811 -12596.9397 -161.1924 456490.2050 -20.8976 -23.8960 SMD 1579600 -16.4611 -6.83229 -11.007 0 -0 204.612 PRESSURE: 1579600 -11528.3 -11.3396 44.2837 -11.3396 -12210 60.7126 42.9479 60.3674 -13051.8 GPRESSURE: 1579600 810.826 38.956 -97.416 -12.9646 174.366 194.21 11.6325 37.4593 -1034.38 PRESSAVG: 1579600 674.894 93.8789 -21.9555 93.8789 520.776 75.3433 -22.3906 75.6487 -1202.26 GPRESSAVG: 1579600 672.244 92.31 -20.5767 94.9627 517.586 88.1331 -22.1888 81.1728 -1195.65 ENERGY: 1579600 6400.2039 12290.9236 5013.5770 239.5750 -113858.3212 1318.4502 2.0731 0.0000 35110.7712 -53482.7473 307.6187 -88593.5185 -53300.8135 307.6905 -12263.3484 -16.3956 456388.4790 -2.1957 -1.9406 SMD 1579700 -15.9656 -6.63901 -10.7408 0 -0 111.806 PRESSURE: 1579700 -11155.9 227.107 135.654 227.107 -11526.9 795.116 139.333 789.25 -13051.6 GPRESSURE: 1579700 1047.7 314.457 225.108 244.542 702.369 474.833 157.932 395.795 -854.844 PRESSAVG: 1579700 757.02 39.4002 56.2938 39.4002 468.201 101.513 57.2006 97.2552 -1252.8 GPRESSAVG: 1579700 766.663 38.0854 54.6107 30.6762 464.19 100.313 57.2138 93.9202 -1248.84 ENERGY: 1579700 6396.7273 12234.9739 4966.3415 265.1837 -114018.1812 1563.9803 2.6466 0.0000 35093.0985 -53495.2294 307.4639 -88588.3279 -53303.0643 307.7438 -11911.4576 298.4075 455988.1517 -9.1934 -5.9961 SMD 1579800 -15.8071 -6.99566 -10.3823 0 0 -13.0816 PRESSURE: 1579800 -11350.4 -173.687 -292.652 -173.687 -12095 -2.50816 -290.458 -13.0201 -13854.6 GPRESSURE: 1579800 703.615 149.015 -134.769 -74.0136 265.551 -81.9324 -402.631 -40.9841 -1693.82 PRESSAVG: 1579800 758.262 96.5852 -53.3907 96.5852 590.857 30.0071 -51.1316 22.9521 -1270.35 GPRESSAVG: 1579800 753.948 109.616 -42.5186 96.5565 603.812 30.6917 -56.5649 21.1656 -1271.78 ENERGY: 1579800 6389.1030 12277.6270 5011.3770 232.5200 -113653.9437 1143.4370 3.8379 0.0000 35085.6875 -53510.3543 307.3990 -88596.0418 -53322.4137 307.8852 -12433.3373 -241.5514 456622.4444 26.2573 28.6605 SMD 1579900 -16.325 -6.86436 -10.031 0 0 -135.491 PRESSURE: 1579900 -11605.7 375.666 324.176 375.666 -12034.6 66.9297 330.305 57.9345 -12993.1 GPRESSURE: 1579900 637.877 310.439 313.937 122.15 475.349 10.1337 230.355 -128.611 -879.221 PRESSAVG: 1579900 717.684 -38.9979 20.0151 -38.9979 525.863 69.5355 24.7125 55.9833 -1223.91 GPRESSAVG: 1579900 722.439 -41.4907 5.36396 -46.0777 519.62 73.955 29.2224 49.5275 -1228.27 ENERGY: 1579900 6470.9251 12268.1068 4967.2979 263.6137 -113886.5930 1300.0083 3.8452 0.0000 35099.1067 -53513.6893 307.5165 -88612.7960 -53327.8971 307.5243 -12211.1457 78.0016 456100.0692 6.5458 4.5975 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1580000 -16.3732 -6.74789 -10.5093 0 -0 30.3175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1580000 -11272.6 241.516 63.3459 241.516 -11705.6 163.227 66.0314 143.428 -13091.6 GPRESSURE: 1580000 1006.26 128.115 40.9841 41.8985 660.533 20.1126 81.406 167.936 -1153.31 PRESSAVG: 1580000 681.227 80.2092 68.5087 80.2092 543.43 -67.6328 69.7565 -81.9779 -1185.64 GPRESSAVG: 1580000 672.734 70.6253 61.5067 91.383 553.364 -72.4683 77.6303 -71.9587 -1189.4 TIMING: 1580000 CPU: 7352.04, 0.0229529/step Wall: 7352.04, 0.0229529/step, 36.2083 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580000 6430.4841 12291.6118 4950.0722 242.2262 -113864.0361 1456.2410 3.0125 0.0000 34897.0763 -53593.3120 305.7465 -88490.3883 -53409.8709 308.3022 -12023.2628 171.1583 455137.9634 13.0047 12.2325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1580000 WRITING COORDINATES TO DCD FILE AT STEP 1580000 WRITING COORDINATES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART VELOCITIES SMD 1580100 -15.8506 -6.67644 -10.6884 0 -0 92.1948 PRESSURE: 1580100 -11477.6 47.4777 592.001 47.4777 -11698.2 245.338 595.538 228.321 -13267.8 GPRESSURE: 1580100 771.449 87.9228 429.248 82.256 565.998 279.779 435.057 148.314 -1151.25 PRESSAVG: 1580100 665.764 -8.37305 51.1805 -8.37305 479.524 5.07633 54.7549 -13.5721 -1225.15 GPRESSAVG: 1580100 672.006 -13.6219 67.4065 -9.18277 466.672 1.63963 43.4602 -11.2688 -1222.41 ENERGY: 1580100 6293.7700 12270.1684 4974.2654 244.8926 -113656.6684 1124.7245 2.8533 0.0000 35088.4633 -53657.5308 307.4233 -88745.9942 -53465.2189 307.1429 -12147.8718 62.0647 455681.7550 -26.6211 -27.9123 SMD 1580200 -15.6531 -6.57844 -10.7465 0 -0 112.027 PRESSURE: 1580200 -12011.3 277.9 199.012 277.9 -11852.8 -147.421 201.785 -156.727 -13982.5 GPRESSURE: 1580200 418.944 30.244 133.396 173.421 632.791 -113.47 94.6909 8.93828 -1678.98 PRESSAVG: 1580200 679.322 18.8358 91.9438 18.8358 692.001 9.61459 96.6427 -6.82352 -1176.2 GPRESSAVG: 1580200 677.192 24.1825 86.898 17.9642 691.338 11.9696 98.5974 -11.1839 -1164.7 ENERGY: 1580200 6466.4961 12086.6162 4955.2521 243.7579 -113774.2494 1366.8395 2.1303 0.0000 35032.3251 -53620.8321 306.9314 -88653.1572 -53434.9948 306.9923 -12615.5304 -209.0821 454837.3384 65.0412 67.9448 SMD 1580300 -15.8903 -6.86919 -10.5462 0 -0 42.1143 PRESSURE: 1580300 -11668.3 363.47 7.91632 363.47 -11760.3 507.528 7.10655 500.926 -13418.7 GPRESSURE: 1580300 750.806 292.814 97.011 184.314 740.824 496.39 -91.3209 301.221 -1438.23 PRESSAVG: 1580300 584.235 57.3904 -80.4879 57.3904 584.116 -49.0788 -81.4705 -56.9455 -1250.3 GPRESSAVG: 1580300 581.862 54.3116 -70.4526 58.8049 589.371 -56.0394 -80.7071 -55.7142 -1266.53 ENERGY: 1580300 6374.4838 12237.7519 5018.8276 248.4360 -113653.8308 1381.1725 0.6750 0.0000 34745.2158 -53647.2682 304.4160 -88392.4840 -53460.0397 307.2195 -12282.4379 17.8001 455380.9691 -27.3173 -31.7653 SMD 1580400 -16.3465 -7.21253 -10.3725 0 0 -18.5996 PRESSURE: 1580400 -10852.6 137.108 307.904 137.108 -11244.4 107.897 300.171 98.3008 -12967.2 GPRESSURE: 1580400 1305.39 159.861 327.006 197.802 1157.19 140.328 352.072 281.003 -706.288 PRESSAVG: 1580400 546.139 98.1658 88.6815 98.1658 548.802 42.7595 84.9629 31.9763 -1110.58 GPRESSAVG: 1580400 545.783 109.005 75.0495 110.688 544.588 43.2446 87.3724 34.2738 -1109.74 ENERGY: 1580400 6432.6841 12133.5687 4978.0461 252.8026 -114068.9010 1549.8002 1.2001 0.0000 35102.3698 -53618.4294 307.5451 -88720.7993 -53433.9647 307.2430 -11688.0505 585.4294 454061.0187 -5.2120 -6.4553 SMD 1580500 -16.1466 -7.30404 -10.2712 0 0 -54.1206 PRESSURE: 1580500 -11661.9 -162.59 188.3 -162.59 -12246.9 10.1351 182.127 -1.11885 -13807.7 GPRESSURE: 1580500 254.314 -28.2477 225.111 -11.3679 133.063 32.8149 146.91 -94.4345 -1468.65 PRESSAVG: 1580500 598.697 92.2312 8.91824 92.2312 609.414 31.41 -0.202162 23.7715 -1175.4 GPRESSAVG: 1580500 598.019 90.1212 9.32009 83.5218 603.46 42.6921 1.87233 20.6958 -1162.74 ENERGY: 1580500 6407.8800 12352.2532 5021.8825 235.7031 -113568.5864 965.2818 1.1936 0.0000 35076.8199 -53507.5723 307.3213 -88584.3922 -53317.2111 308.1788 -12572.1724 -360.4261 454187.9109 10.9027 12.9124 SMD 1580600 -16.0939 -7.33508 -10.6189 0 -0 66.3088 PRESSURE: 1580600 -10888.3 -92.9312 -396.685 -92.9312 -11707.8 68.2673 -396.208 64.3127 -13418.2 GPRESSURE: 1580600 775.484 -4.18866 -396.012 52.0375 479.738 173.099 -333.072 150.052 -1318.96 PRESSAVG: 1580600 561.968 102.241 -25.7705 102.241 542.805 165.83 -28.0401 159.075 -1074.27 GPRESSAVG: 1580600 565.165 98.6792 -21.0657 91.2361 553.897 164.586 -23.5755 166.026 -1076.63 ENERGY: 1580600 6433.3528 12135.1152 4982.6997 263.0444 -113498.8569 1200.1194 1.7255 0.0000 35036.4502 -53446.3498 306.9676 -88482.7999 -53266.1931 308.2741 -12004.7383 -21.2474 455219.7515 10.1668 14.1449 SMD 1580700 -15.9706 -7.06838 -10.4433 0 -0 4.96598 PRESSURE: 1580700 -11498.2 -314.447 -103.028 -314.447 -11217 385.847 -102.365 372.776 -13028.1 GPRESSURE: 1580700 826.036 -51.3129 -12.9178 -116.718 954.708 244.915 -55.6219 211.542 -737.444 PRESSAVG: 1580700 623.062 -9.31839 -87.4615 -9.31839 523.221 176.005 -85.5723 167.825 -1071.29 GPRESSAVG: 1580700 633.099 -13.0546 -80.3853 -8.70008 515.868 167.285 -97.9265 158.094 -1077.7 ENERGY: 1580700 6328.8609 12210.2441 4987.0990 238.8410 -113868.4879 1433.8036 2.6689 0.0000 35200.0005 -53466.9699 308.4005 -88666.9704 -53277.6733 307.3552 -11914.4471 347.7669 454991.8471 24.9979 23.7556 SMD 1580800 -15.9286 -6.95965 -10.1464 0 0 -98.528 PRESSURE: 1580800 -11561 -5.54788 -199.055 -5.54788 -11788.2 142.425 -195.09 128.116 -13341.5 GPRESSURE: 1580800 615.792 197.892 -92.6029 -33.4529 329.629 20.0688 54.3626 15.2909 -1075.16 PRESSAVG: 1580800 652.18 -99.1391 47.4763 -99.1391 514.345 23.6832 48.5759 12.3692 -1200.8 GPRESSAVG: 1580800 661.323 -107.86 41.3569 -93.1629 517.935 29.2959 46.3739 20.1944 -1205.8 ENERGY: 1580800 6448.5053 12287.3338 4963.8664 256.7299 -113605.8033 1133.5736 1.4685 0.0000 35110.2490 -53404.0768 307.6142 -88514.3258 -53221.9970 308.1893 -12230.2398 -43.2458 455459.8887 -11.4239 -8.8466 SMD 1580900 -16.1219 -7.25965 -10.0379 0 0 -136.57 PRESSURE: 1580900 -11404.3 112.357 6.10985 112.357 -11551.4 184.273 7.31936 171.211 -12628.3 GPRESSURE: 1580900 860.052 78.1831 -58.656 505.803 588.638 120.439 -37.6905 23.4965 -711.918 PRESSAVG: 1580900 649.916 135.913 -45.4038 135.913 559.104 33.6096 -41.8907 17.491 -1209.09 GPRESSAVG: 1580900 639.013 150.98 -42.6419 126.805 560.707 34.1906 -40.8915 9.09714 -1205.92 ENERGY: 1580900 6414.2147 12083.0442 5070.8130 257.4983 -113625.8959 1156.8405 1.6799 0.0000 35244.7359 -53397.0693 308.7925 -88641.8052 -53209.5592 308.3377 -11861.3378 245.5909 455636.4916 -0.0233 -2.0680 SMD 1581000 -16.3075 -7.27501 -10.3722 0 0 -20.7721 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1581000 -11489 -113.3 57.0039 -113.3 -11701.8 168.04 56.8745 155.426 -13423.9 GPRESSURE: 1581000 1048.62 -30.4678 -12.8787 -52.2142 810.997 343.353 29.2494 140.672 -1211.17 PRESSAVG: 1581000 747.256 63.6679 65.8851 63.6679 435.414 85.2115 67.0077 74.2667 -1261.24 GPRESSAVG: 1581000 742.563 52.4821 67.3812 72.5696 436.648 84.2459 73.4526 69.106 -1249.55 TIMING: 1581000 CPU: 7374.95, 0.0229064/step Wall: 7374.95, 0.0229064/step, 36.1285 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1581000 6456.5865 12264.9375 5066.7814 254.5579 -114078.2075 1403.4982 2.6277 0.0000 35156.1916 -53473.0266 308.0167 -88629.2183 -53280.5555 308.0350 -12204.8878 216.1466 454885.5787 -26.1888 -23.4476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1581000 WRITING COORDINATES TO DCD FILE AT STEP 1581000 WRITING COORDINATES TO RESTART FILE AT STEP 1581000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1581000 FINISHED WRITING RESTART VELOCITIES SMD 1581100 -16.4805 -7.07034 -10.3251 0 0 -37.4666 PRESSURE: 1581100 -11770.9 28.3625 -35.1512 28.3625 -11873.2 352.357 -38.6836 343.296 -13618.1 GPRESSURE: 1581100 773.472 -165.486 -144.844 -67.2817 338.647 253.953 91.8745 434.646 -1276.95 PRESSAVG: 1581100 788.964 47.6056 -19.1219 47.6056 542.143 87.6283 -21.9545 77.5603 -1274.83 GPRESSAVG: 1581100 794.236 48.0131 -24.0582 39.297 536.779 84.9304 -18.7133 94.5617 -1282.9 ENERGY: 1581100 6297.5515 12240.5349 5015.8652 265.1325 -113987.2154 1254.9360 1.4504 0.0000 35471.3679 -53440.3770 310.7781 -88911.7449 -53242.9658 308.4541 -12420.7352 -54.9424 454465.5346 18.7577 16.0399 SMD 1581200 -16.3383 -7.04173 -10.4114 0 0 -7.86375 PRESSURE: 1581200 -11480.6 263.611 68.2956 263.611 -11955.8 206.036 62.7613 204.911 -13690.9 GPRESSURE: 1581200 658.156 82.1366 -0.781927 103.828 303.484 252.202 167.95 122.656 -1600.96 PRESSAVG: 1581200 712.974 64.7713 95.9758 64.7713 661.509 95.0011 93.2798 88.4806 -1308.71 GPRESSAVG: 1581200 706.415 67.362 101.737 63.9659 661.458 90.5659 85.3074 86.9506 -1302.64 ENERGY: 1581200 6344.8550 12310.7173 5075.2193 253.4191 -113649.8529 1084.2735 1.6272 0.0000 35186.4807 -53393.2608 308.2821 -88579.7415 -53200.4202 308.7663 -12375.7724 -213.1052 455266.2725 21.9239 21.7457 SMD 1581300 -16.1162 -7.15027 -10.5702 0 -0 46.962 PRESSURE: 1581300 -11840.6 465.896 -276.609 465.896 -11792.3 177.94 -281.748 175.602 -13867.6 GPRESSURE: 1581300 753.721 275.262 -168.584 389.959 947.281 55.0832 44.3186 103.332 -1260.37 PRESSAVG: 1581300 662.254 86.7069 -45.3075 86.7069 593.114 120.652 -51.2086 119.207 -1321.47 GPRESSAVG: 1581300 667.506 91.2401 -44.7556 98.2484 606.923 116.939 -48.7961 100.975 -1323.82 ENERGY: 1581300 6437.9447 12261.8406 5071.3592 236.9653 -114191.4424 1411.2841 2.6798 0.0000 35287.4771 -53481.8917 309.1669 -88769.3687 -53303.3140 308.7468 -12500.1788 146.8759 453436.1649 -22.0355 -16.4624 SMD 1581400 -16.2902 -7.00476 -10.7162 0 -0 97.3374 PRESSURE: 1581400 -12129.3 216.166 -111.531 216.166 -11822.7 137.808 -108.877 130.49 -13239.4 GPRESSURE: 1581400 347.859 109.62 67.7328 128.997 603.912 -158.32 224.491 94.3296 -1099.59 PRESSAVG: 1581400 607.042 101.85 90.4979 101.85 711.564 87.3164 90.4698 79.7033 -1344.07 GPRESSAVG: 1581400 597.543 97.0917 83.7256 103.412 704.917 93.8924 101.85 85.4772 -1341.1 ENERGY: 1581400 6365.7092 12288.0352 5064.8496 242.1013 -114021.8364 1352.2239 2.2266 0.0000 35275.2145 -53431.4760 309.0595 -88706.6906 -53243.9387 309.7650 -12397.1450 -49.2714 453346.2573 -8.4866 -12.8788 SMD 1581500 -16.1578 -6.88342 -10.7896 0 -0 122.502 PRESSURE: 1581500 -11709.4 -186.705 -122.035 -186.705 -11625.8 139.587 -126.029 132.714 -13070.5 GPRESSURE: 1581500 633.728 -43.6835 -18.4872 172.832 659.464 177.76 130.16 47.3515 -962.741 PRESSAVG: 1581500 633.314 -39.4548 15.8385 -39.4548 664.479 113.409 13.7543 104.445 -1279.94 GPRESSAVG: 1581500 628.351 -37.87 17.5075 -34.9358 662.931 117.946 3.34005 103.739 -1292.98 ENERGY: 1581500 6372.3068 12177.9804 5066.5820 244.6949 -113519.5558 1131.7453 1.3254 0.0000 35051.0559 -53473.8651 307.0956 -88524.9209 -53291.1316 308.6519 -12135.2376 110.1503 455088.8094 5.9520 -0.5662 SMD 1581600 -15.6379 -7.1169 -10.6716 0 -0 81.1658 PRESSURE: 1581600 -11600.8 -134.784 123.3 -134.784 -11722.9 232.806 112.625 225.676 -12959.1 GPRESSURE: 1581600 719.669 -70.0018 23.0901 -64.7083 571.412 151.448 141.829 148.783 -871.071 PRESSAVG: 1581600 542.043 -92.0709 53.3273 -92.0709 574.056 143.398 47.135 135.958 -1118.65 GPRESSAVG: 1581600 554.493 -79.4161 64.4819 -99.2653 575.921 148.166 43.7567 144.201 -1120.16 ENERGY: 1581600 6390.7524 12134.2114 5045.0592 230.5149 -113796.8374 1186.3075 3.3629 0.0000 35431.0937 -53375.5354 310.4252 -88806.6291 -53186.7165 308.1676 -12094.2662 140.0032 454477.3521 -0.8496 3.4172 SMD 1581700 -15.6904 -6.9141 -10.8779 0 -0 152.467 PRESSURE: 1581700 -11689 5.40972 -184.166 5.40972 -11588.1 45.9511 -193.799 36.2393 -14178.6 GPRESSURE: 1581700 243.051 37.0455 -95.4236 42.8421 544.258 141.469 -122.93 183.623 -1904.99 PRESSAVG: 1581700 705.727 30.4189 71.9275 30.4189 539.776 110.224 63.2566 103.106 -1178.31 GPRESSAVG: 1581700 698.503 26.1077 71.3898 26.9588 537.274 107.367 66.3875 97.7613 -1171.21 ENERGY: 1581700 6499.8886 12325.2800 4996.8744 259.5982 -113650.5861 1003.6584 3.2187 0.0000 35148.4059 -53413.6619 307.9485 -88562.0678 -53219.6947 308.7072 -12485.2427 -372.5615 455875.1519 22.3980 21.5239 SMD 1581800 -15.9918 -6.67398 -10.8855 0 -0 154.782 PRESSURE: 1581800 -11218.3 -28.7158 -5.32868 -28.7158 -11344 144.462 -16.5881 149.537 -12981.1 GPRESSURE: 1581800 856.297 71.2235 9.57513 117.503 995.333 84.1231 132.612 155.548 -968.323 PRESSAVG: 1581800 598.949 -18.0171 55.1764 -18.0171 697.139 64.1018 43.5907 62.1378 -1262.97 GPRESSAVG: 1581800 602.799 -19.2044 43.397 -16.2201 699.043 70.4122 47.3805 60.0741 -1263.17 ENERGY: 1581800 6411.1760 12250.6337 5030.4117 250.0541 -113758.0675 1201.0684 3.5526 0.0000 35254.8116 -53356.3593 308.8807 -88611.1709 -53167.8737 308.7040 -11847.7842 294.4355 454859.1850 11.0410 12.8889 SMD 1581900 -16.0558 -6.97306 -10.7212 0 -0 97.3443 PRESSURE: 1581900 -11566.3 -340.636 407.101 -340.636 -12004.7 -9.64465 400.769 -5.75836 -13286.5 GPRESSURE: 1581900 627.596 -81.8629 228.757 22.0988 217.887 50.5193 213.11 74.858 -1292.16 PRESSAVG: 1581900 743.842 -134.244 95.3135 -134.244 582.595 0.803999 87.0903 7.13556 -1287.09 GPRESSAVG: 1581900 741.068 -133.122 94.1194 -127.727 583.071 -10.6413 86.3055 12.2673 -1288.59 ENERGY: 1581900 6424.5713 12286.1662 5036.2892 249.9730 -113439.0984 963.2163 4.2278 0.0000 35154.9201 -53319.7346 308.0055 -88474.6546 -53135.0423 308.5976 -12285.8347 -148.8912 455840.9064 13.1170 11.8500 SMD 1582000 -16.5183 -6.84917 -10.1712 0 0 -94.0726 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1582000 -11695.5 -127.438 -39.6021 -127.438 -11950.6 -36.5419 -54.3476 -36.2276 -13730 GPRESSURE: 1582000 148.929 -75.2479 63.1257 17.4568 158.508 -48.2564 -33.1079 -226.355 -1536.34 PRESSAVG: 1582000 765.326 -73.8182 74.1193 -73.8182 633.49 46.4348 63.3684 50.0192 -1264.86 GPRESSAVG: 1582000 764.328 -81.1492 78.0217 -87.0981 631.384 53.7377 56.9546 49.1519 -1258.19 TIMING: 1582000 CPU: 7397.91, 0.0229595/step Wall: 7397.91, 0.0229595/step, 36.2059 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1582000 6400.0531 12330.3938 5036.8470 221.7534 -113592.5124 1123.8880 2.2484 0.0000 35233.0928 -53244.2359 308.6904 -88477.3287 -53056.5802 309.2338 -12458.7044 -409.6348 455833.7605 44.6509 45.8400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1582000 WRITING COORDINATES TO DCD FILE AT STEP 1582000 WRITING COORDINATES TO RESTART FILE AT STEP 1582000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1582000 FINISHED WRITING RESTART VELOCITIES SMD 1582100 -16.8465 -7.05401 -10.1258 0 0 -110.179 PRESSURE: 1582100 -11539.9 -299.565 223.317 -299.565 -11198.5 -92.4657 208.404 -84.1047 -13485.2 GPRESSURE: 1582100 574.836 -155.187 303.577 -256.762 1132.01 -9.90431 175.42 -38.0479 -1230.91 PRESSAVG: 1582100 630.248 25.257 55.6207 25.257 691.3 -25.4419 39.796 -22.9525 -1343.67 GPRESSAVG: 1582100 637.242 26.072 61.2677 24.5009 685.595 -19.7804 47.1005 -26.6158 -1343.41 ENERGY: 1582100 6382.4964 12204.6805 5085.7779 231.8901 -113551.5940 1086.5710 3.5844 0.0000 35367.9055 -53188.6880 309.8716 -88556.5936 -53000.0924 309.5143 -12074.4908 158.6463 454942.6527 -7.3725 -6.8566 SMD 1582200 -16.5536 -6.63829 -10.8303 0 -0 134.184 PRESSURE: 1582200 -11760 -328.655 -254.882 -328.655 -11998.3 -176.663 -278.217 -177.693 -13946.6 GPRESSURE: 1582200 485.194 -257.999 -152.596 -190.227 549.948 -333.247 -113.043 -30.6643 -1520.23 PRESSAVG: 1582200 628.525 -74.3696 103.611 -74.3696 699.473 -46.6469 81.9051 -40.7153 -1320.48 GPRESSAVG: 1582200 625.518 -74.6794 103.009 -65.9506 710.246 -51.2035 81.914 -23.7837 -1326.16 ENERGY: 1582200 6431.6962 12327.8781 5068.7994 248.9544 -113737.1006 1190.0558 3.9359 0.0000 35254.1872 -53211.5936 308.8753 -88465.7808 -53021.1005 309.7008 -12568.3194 -161.6969 454146.2232 2.5051 3.2026 SMD 1582300 -16.0009 -6.22831 -10.7311 0 -0 99.3853 PRESSURE: 1582300 -11048.1 103.807 108.277 103.807 -11711.5 -252.726 91.8533 -250.212 -12737.6 GPRESSURE: 1582300 1148.82 -66.1099 133.312 124.613 889.939 -76.8873 45.6402 -146.263 -380.255 PRESSAVG: 1582300 691.534 -49.8641 80.4897 -49.8641 611.88 -104.668 60.1008 -103.087 -1284.68 GPRESSAVG: 1582300 689.926 -50.5331 83.2926 -53.0261 605.878 -101.584 45.8445 -104.309 -1288.05 ENERGY: 1582300 6381.5105 12143.4147 5069.3239 257.5381 -113935.3176 1470.0899 2.4545 0.0000 35418.5938 -53192.3922 310.3157 -88610.9860 -53003.5060 309.6574 -11832.4111 552.8338 453591.8253 6.2447 2.5845 SMD 1582400 -16.1953 -6.79816 -10.6336 0 -0 65.1629 PRESSURE: 1582400 -11486 12.4249 46.4071 12.4249 -11706.2 -182.943 22.1225 -189.027 -13583.8 GPRESSURE: 1582400 768.061 -192.176 60.5101 -163.46 774.71 -102.173 2.23519 -130.351 -1149.48 PRESSAVG: 1582400 693.075 -111.579 122.302 -111.579 591.852 1.66229 103.531 1.45929 -1333.5 GPRESSAVG: 1582400 695.571 -110.474 123.114 -105.33 584.246 -14.8404 115.387 0.126689 -1328.28 ENERGY: 1582400 6422.7382 12199.6406 5066.0485 257.4422 -113516.2691 1153.0952 4.0876 0.0000 35284.5974 -53128.6195 309.1417 -88413.2169 -52945.5355 309.2555 -12258.6466 131.0966 454261.0023 -16.1898 -16.1533 SMD 1582500 -16.4033 -6.57065 -10.3771 0 0 -24.2833 PRESSURE: 1582500 -11500.8 -8.3012 59.356 -8.3012 -12021.6 -241.258 37.5297 -244.051 -13156.2 GPRESSURE: 1582500 846.98 103.839 262.058 -117.833 388.751 -152.076 100.971 95.5907 -1293.91 PRESSAVG: 1582500 742.38 -54.8114 79.6307 -54.8114 586.139 23.9012 57.7015 18.3092 -1367.81 GPRESSAVG: 1582500 734.011 -50.9051 74.2245 -59.347 590.556 27.8919 53.4466 12.5786 -1370.52 ENERGY: 1582500 6472.7952 12343.2091 5038.4830 258.6927 -113554.3287 1165.3776 3.8821 0.0000 35244.6685 -53027.2205 308.7919 -88271.8890 -52845.3456 310.0773 -12226.1975 -19.3912 455327.5462 -13.0962 -15.3169 SMD 1582600 -16.372 -6.6495 -10.6238 0 -0 61.0674 PRESSURE: 1582600 -11848 -360.34 93.3972 -360.34 -12096 65.9207 76.4289 62.379 -13324.4 GPRESSURE: 1582600 498.945 -123.615 154.521 -119.23 326.446 205.764 188.21 189.168 -1079.57 PRESSAVG: 1582600 673.384 -44.2422 23.3527 -44.2422 657.643 -10.7671 3.39516 -15.1577 -1243.99 GPRESSAVG: 1582600 682.929 -45.1423 22.2629 -42.6954 654.654 -9.80798 5.82467 -12.9318 -1240.11 ENERGY: 1582600 6420.4794 12186.9783 5000.2807 249.0049 -113829.9489 1434.7221 3.4473 0.0000 35456.4043 -53078.6321 310.6470 -88535.0363 -52892.8241 310.0034 -12422.8096 -84.7260 455047.6183 29.0110 32.4923 SMD 1582700 -16.3327 -6.33613 -10.6732 0 -0 77.8797 PRESSURE: 1582700 -11571.6 -127.806 170.303 -127.806 -12193.2 194.909 148.414 190.294 -14221 GPRESSURE: 1582700 382.049 -155.735 77.647 -125.352 189.659 180.546 116.815 71.9068 -1850.41 PRESSAVG: 1582700 714.435 -143.433 127.568 -143.433 643.186 -16.2531 109.42 -20.6681 -1313.93 GPRESSAVG: 1582700 712.793 -151.629 124.122 -134.63 643.585 -12.2876 111.419 -23.2075 -1319.36 ENERGY: 1582700 6567.2508 12311.2268 5079.3312 251.0334 -113478.2607 1143.3143 3.4981 0.0000 35122.0005 -53000.6055 307.7171 -88122.6060 -52820.4441 309.8745 -12661.9405 -426.2345 455140.3013 14.5649 12.3378 SMD 1582800 -16.0681 -6.97363 -10.9734 0 -0 181.83 PRESSURE: 1582800 -11213.3 -659.158 261.174 -659.158 -11821.3 83.2517 247.419 75.2704 -13094.1 GPRESSURE: 1582800 795.606 -375.299 204.188 -370.257 640.611 94.3405 25.5457 41.2252 -1087.46 PRESSAVG: 1582800 749.242 -173.159 64.3762 -173.159 580.884 41.5381 46.1916 35.6646 -1363.77 GPRESSAVG: 1582800 741.502 -163.002 61.9367 -189.925 580.013 41.6789 43.4507 26.3244 -1360.57 ENERGY: 1582800 6475.8185 12171.9127 5089.4136 247.3194 -113516.1987 1088.4895 2.1799 0.0000 35449.3956 -52991.6694 310.5856 -88441.0651 -52795.8448 309.8341 -12042.9020 116.2525 455101.3595 -11.2143 -13.0189 SMD 1582900 -15.7064 -7.00586 -10.6884 0 -0 82.4872 PRESSURE: 1582900 -11486.9 -257.3 217.971 -257.3 -11388.1 159.361 210.363 155.653 -13064.5 GPRESSURE: 1582900 603.274 -9.04639 222.579 32.2915 657.157 28.4409 221.222 147.99 -1276.27 PRESSAVG: 1582900 638.627 -96.3117 67.4845 -96.3117 603.78 33.8433 55.9873 27.8009 -1249.83 GPRESSAVG: 1582900 639.102 -100.651 71.8713 -82.9251 607.136 35.7728 52.1894 31.0137 -1251.69 ENERGY: 1582900 6375.4969 12365.2890 5080.5596 255.7529 -113422.7715 1103.0057 1.7468 0.0000 35283.3665 -52957.5541 309.1309 -88240.9206 -52768.6465 310.2756 -11979.8282 -5.2791 455024.6928 -2.4746 -1.8187 SMD 1583000 -15.7129 -7.12504 -10.7798 0 -0 113.864 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1583000 -11712.2 -70.8914 364.505 -70.8914 -11696 -221.969 352.23 -225.876 -13498.4 GPRESSURE: 1583000 548.855 99.7031 305.305 35.3036 259.401 -220.534 -52.8072 -334.677 -1524.82 PRESSAVG: 1583000 675.85 -85.0051 -16.1749 -85.0051 598.679 -8.18289 -24.7755 -12.5991 -1253.88 GPRESSAVG: 1583000 681.688 -83.9026 -20.3567 -97.3031 591.23 -3.03375 -20.7294 -7.37737 -1252.35 TIMING: 1583000 CPU: 7420.76, 0.0228534/step Wall: 7420.76, 0.0228533/step, 36.0321 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1583000 6395.8104 12195.6744 5021.9388 256.6644 -113357.0432 1095.6628 1.6701 0.0000 35326.4373 -53063.1851 309.5083 -88389.6224 -52873.3183 309.8479 -12302.1806 -238.8527 454637.9553 6.8821 6.8545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1583000 WRITING COORDINATES TO DCD FILE AT STEP 1583000 WRITING COORDINATES TO RESTART FILE AT STEP 1583000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1583000 FINISHED WRITING RESTART VELOCITIES SMD 1583100 -16.3426 -7.37394 -10.9176 0 -0 161.383 PRESSURE: 1583100 -11414.5 372.817 424.116 372.817 -11452.8 -330.678 412.568 -326.517 -13556.7 GPRESSURE: 1583100 557.441 141.676 355.36 -93.3059 565.381 -246.522 240.391 -164.446 -1582.79 PRESSAVG: 1583100 738.118 -11.1291 101.255 -11.1291 653.681 -40.84 89.2216 -42.9218 -1305.77 GPRESSAVG: 1583100 739.104 -17.7429 98.5485 -15.0069 653.973 -47.1691 85.6752 -48.8319 -1298.7 ENERGY: 1583100 6373.5506 12254.7226 5045.3806 255.9437 -113509.9012 1160.9286 1.5259 0.0000 35260.5148 -53157.3345 308.9307 -88417.8492 -52958.0168 309.5062 -12141.3661 -153.3225 454955.3749 28.6750 31.4602 SMD 1583200 -16.1946 -7.1519 -11.2744 0 -0 284.993 PRESSURE: 1583200 -10919.7 255.749 140.119 255.749 -11002.5 90.4914 127.952 99.7442 -13104.9 GPRESSURE: 1583200 1090.91 261.028 106.838 57.4428 1153.32 171.002 79.8376 311.321 -1185.72 PRESSAVG: 1583200 691.026 -21.1799 76.7071 -21.1799 628.56 13.1672 64.2787 20.7727 -1318.64 GPRESSAVG: 1583200 688.497 -16.8138 87.0298 -10.4359 640.012 6.36485 73.3334 24.1394 -1331.02 ENERGY: 1583200 6422.0831 12274.3239 5057.7426 242.9476 -113584.8883 1302.8042 2.2487 0.0000 35087.8552 -53194.8830 307.4180 -88282.7382 -53012.8223 308.8707 -11675.6979 352.8390 454778.4800 0.3152 -0.8356 LDB: ============= START OF LOAD BALANCING ============== 7432.99 LDB: ============== END OF LOAD BALANCING =============== 7432.99 SMD 1583300 -15.1733 -6.78104 -10.989 0 -0 185.525 PRESSURE: 1583300 -10981.4 464.362 36.1815 464.362 -11552.3 -8.30342 22.6981 -3.25485 -13372 GPRESSURE: 1583300 1405.47 413.119 -66.1857 321.389 803.537 -84.4172 -92.7659 64.2117 -1041.83 PRESSAVG: 1583300 746.195 46.0804 83.3461 46.0804 561.401 20.5199 69.9053 27.3361 -1344.09 GPRESSAVG: 1583300 747.711 58.4527 75.9291 44.0694 563.324 26.4942 67.665 28.8716 -1332.56 ENERGY: 1583300 6497.2310 12323.2775 5015.2897 243.1449 -113958.1670 1487.4764 2.3922 0.0000 35143.9877 -53245.3676 307.9098 -88389.3553 -53058.2064 308.8456 -11968.5949 389.0589 454294.1343 -12.1646 -7.1746 LDB: ============= START OF LOAD BALANCING ============== 7435.28 LDB: TIME 7435.28 LOAD: AVG 1.50595 MAX 1.54235 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22561 LDB: TIME 7435.29 LOAD: AVG 1.50595 MAX 1.54235 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22561 LDB: ============== END OF LOAD BALANCING =============== 7435.29 SMD 1583400 -15.5895 -6.95256 -10.7507 0 -0 102.369 PRESSURE: 1583400 -11582.5 336.536 220.736 336.536 -11909.8 120.129 210.807 124.149 -13373.2 GPRESSURE: 1583400 816.552 73.0738 42.9429 148.114 541.061 -101.059 136.517 -8.96136 -969.273 PRESSAVG: 1583400 797.64 34.6737 41.743 34.6737 562.676 -57.3224 29.4409 -51.8764 -1303.66 GPRESSAVG: 1583400 799.553 15.7077 49.8064 39.6611 563.03 -57.8115 18.7121 -50.4637 -1310.27 ENERGY: 1583400 6464.2065 12320.0879 4998.8636 236.8768 -113773.3986 1296.5045 1.8845 0.0000 35196.7185 -53258.2563 308.3718 -88454.9748 -53070.6542 309.4795 -12288.4995 129.4467 454451.7894 18.8869 17.4376 SMD 1583500 -16.4078 -7.1796 -10.2724 0 0 -64.1293 PRESSURE: 1583500 -10766.9 83.1814 483.305 83.1814 -12120.6 349.797 480.615 343.134 -14010.9 GPRESSURE: 1583500 1138.25 -141.988 362.387 13.9025 294.005 56.9378 279.96 -45.1656 -1524.77 PRESSAVG: 1583500 770.624 62.7614 182.359 62.7614 609.981 122.587 175.86 117.822 -1382.45 GPRESSAVG: 1583500 770.277 71.6247 178.358 64.7015 599.818 128.397 185.472 118.344 -1385.46 ENERGY: 1583500 6441.4895 12192.8504 5021.5882 255.7952 -113409.6383 1070.1312 1.6729 0.0000 35135.4739 -53290.6370 307.8352 -88426.1109 -53108.4877 309.1460 -12299.4667 -30.8393 454617.8913 -0.6169 -5.1207 SMD 1583600 -16.4703 -7.28785 -10.446 0 0 -4.16518 PRESSURE: 1583600 -11813.1 -183.215 138.194 -183.215 -11846.9 433.857 131.446 429.576 -13672.3 GPRESSURE: 1583600 635.894 -182.065 61.7113 -165.583 503.812 264.094 -44.3566 258.84 -1185.33 PRESSAVG: 1583600 720.628 28.4686 77.4543 28.4686 578.689 107.177 72.5028 103.311 -1326.45 GPRESSAVG: 1583600 714.329 25.8967 81.6836 25.3207 583.832 103.069 59.0815 101.929 -1318.37 ENERGY: 1583600 6358.8981 12357.2682 5013.3192 240.1041 -113524.0695 1171.0946 2.3847 0.0000 35212.2169 -53168.7837 308.5075 -88381.0007 -52983.5782 309.1984 -12444.1031 -15.2087 454113.1949 -9.0456 -6.7373 SMD 1583700 -16.4903 -7.23365 -10.8004 0 -0 118.586 PRESSURE: 1583700 -12152 -381.231 122.344 -381.231 -12114.5 773.941 112.843 771.272 -14002.8 GPRESSURE: 1583700 218.717 -223.278 81.7319 -190.032 -30.1769 382.293 28.0309 368.674 -1715.31 PRESSAVG: 1583700 808.289 -15.8922 103.489 -15.8922 588.506 96.96 97.069 94.0247 -1280.46 GPRESSAVG: 1583700 813.255 -16.6817 89.9331 -7.17059 586.186 93.2158 105.812 98.6096 -1284.59 ENERGY: 1583700 6399.1715 12173.8538 5051.6619 249.6461 -113251.3044 892.1221 3.1749 0.0000 35324.8345 -53156.8397 309.4942 -88481.6742 -52967.1173 308.6005 -12756.4426 -508.9247 455627.6044 38.7770 38.2843 SMD 1583800 -16.0347 -7.24005 -10.7223 0 -0 91.113 PRESSURE: 1583800 -11353.3 4.81447 -166.694 4.81447 -11038 490.573 -174.58 488.534 -13410.3 GPRESSURE: 1583800 1016 139.942 -147.785 6.33651 1062.85 183.936 118.428 110.674 -1037.74 PRESSAVG: 1583800 687.153 9.22769 8.18074 9.22769 567.997 183.336 0.783291 179.649 -1287.7 GPRESSAVG: 1583800 680.969 11.9925 19.3965 4.36069 568.901 181.139 8.0238 164.253 -1292.23 ENERGY: 1583800 6306.0826 12260.4709 5015.5466 244.2018 -113773.9217 1409.4695 4.5306 0.0000 35386.2532 -53147.3664 310.0323 -88533.6196 -52958.4787 309.3773 -11933.8658 347.0365 454865.7667 -10.8499 -14.1194 SMD 1583900 -15.9014 -7.37092 -10.6219 0 -0 55.9039 PRESSURE: 1583900 -12151.8 -421.676 -116.548 -421.676 -12201.2 463.078 -122.134 453.186 -14155.8 GPRESSURE: 1583900 7.75055 -267.204 -145.187 -367.802 3.46366 134.533 -165.259 191.401 -1864.52 PRESSAVG: 1583900 649.906 79.4015 77.3081 79.4015 642.402 57.8645 69.1429 50.5789 -1358.43 GPRESSAVG: 1583900 651.093 67.0269 87.7804 78.6573 638.919 66.1222 64.4863 49.049 -1349.43 ENERGY: 1583900 6493.1455 12243.4147 5050.7961 246.3339 -113234.8609 919.4569 4.4701 0.0000 35129.3915 -53147.8522 307.7819 -88277.2437 -52962.8914 309.0895 -12836.2790 -617.7700 456367.1755 -22.0404 -19.8056 SMD 1584000 -16.1408 -7.30156 -10.9817 0 -0 180.551 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1584000 -11185.7 -114.213 -262.371 -114.213 -11394.4 -66.916 -270.892 -73.6187 -13576 GPRESSURE: 1584000 1220.56 75.1218 -86.7584 9.55924 893.185 -107.4 -351.84 77.4364 -1204.16 PRESSAVG: 1584000 796.774 49.2401 40.4297 49.2401 658.94 147.558 32.7163 136.946 -1406.43 GPRESSAVG: 1584000 800.554 45.1904 38.1088 49.5266 659.992 144.142 28.3505 151.485 -1417.01 TIMING: 1584000 CPU: 7443.68, 0.0229227/step Wall: 7443.68, 0.0229227/step, 36.1352 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1584000 6377.5642 12169.9534 5029.6750 261.0902 -113897.4787 1475.0157 3.3566 0.0000 35349.4560 -53231.3677 309.7099 -88580.8237 -53039.6350 309.3738 -12052.0267 303.1958 453930.9650 16.4289 14.5120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1584000 WRITING COORDINATES TO DCD FILE AT STEP 1584000 WRITING COORDINATES TO RESTART FILE AT STEP 1584000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1584000 FINISHED WRITING RESTART VELOCITIES SMD 1584100 -15.6184 -7.26337 -10.4346 0 0 -9.85043 PRESSURE: 1584100 -11693.3 186.658 17.6615 186.658 -11384.4 422.831 13.4005 407.782 -13263.8 GPRESSURE: 1584100 656.591 105.264 -1.39114 157.224 653.776 536.956 233.127 214.143 -940.433 PRESSAVG: 1584100 789.058 -14.6231 152.295 -14.6231 721.035 145.357 148.463 132.113 -1446.91 GPRESSAVG: 1584100 788.338 -3.86566 139.32 -30.8964 721.58 144.459 152.536 125.992 -1444.3 ENERGY: 1584100 6332.3436 12191.3234 5032.2756 245.5786 -113576.7051 1312.4175 4.5742 0.0000 35200.5665 -53257.6256 308.4055 -88458.1921 -53070.8663 309.3976 -12113.8512 123.3115 454033.2337 21.0621 21.8726 SMD 1584200 -15.3849 -7.0835 -10.3529 0 0 -38.5917 PRESSURE: 1584200 -11389.9 318.579 -154.002 318.579 -10712.4 -203.007 -162.933 -221.655 -12744.2 GPRESSURE: 1584200 829.16 170.999 70.0855 262.636 1037.16 -242.274 54.9822 -230.66 -786.376 PRESSAVG: 1584200 688.347 81.7008 -0.63505 81.7008 711.599 17.3174 -6.53236 2.7638 -1377.18 GPRESSAVG: 1584200 694.41 76.4488 -0.411139 84.171 712.413 18.667 0.481169 1.61164 -1374.14 ENERGY: 1584200 6305.4704 12268.3049 5098.9349 253.0629 -113762.1323 1469.2580 5.5397 0.0000 35022.8942 -53338.6674 306.8488 -88361.5616 -53158.7025 308.5153 -11615.5270 359.9818 454421.8715 7.5874 10.8955 SMD 1584300 -15.5483 -6.88506 -10.588 0 -0 42.745 PRESSURE: 1584300 -11307 49.1613 51.4329 49.1613 -11172.2 -42.4277 36.288 -59.9905 -13308.9 GPRESSURE: 1584300 624.51 141.428 177.977 54.5327 1032.55 -45.7733 56.3153 40.2166 -1334.11 PRESSAVG: 1584300 631.35 103.805 133.321 103.805 735.311 95.0014 121.475 79.1272 -1377.14 GPRESSAVG: 1584300 627.119 106.502 135.886 109.408 734.853 94.8687 104.408 85.4045 -1372.5 ENERGY: 1584300 6364.2602 12187.6517 5025.1033 259.1181 -113769.0098 1426.3849 3.2849 0.0000 35118.1359 -53385.0709 307.6833 -88503.2068 -53199.8004 307.7393 -11929.3522 107.6510 454710.7643 -3.4918 -3.5095 SMD 1584400 -15.6625 -7.02374 -10.5583 0 -0 32.0551 PRESSURE: 1584400 -12255.6 -107.43 119.017 -107.43 -11404.8 393.073 106.178 389.945 -13555.2 GPRESSURE: 1584400 129.944 -205.302 15.0629 -205.84 605.801 356.587 55.9066 376.229 -1524.58 PRESSAVG: 1584400 658.822 138.623 78.5266 138.623 692.262 118.197 64.0199 110.051 -1341.38 GPRESSAVG: 1584400 655.87 130.39 78.3881 144.679 699.192 119.889 77.929 99.5427 -1343.79 ENERGY: 1584400 6334.4795 12153.4838 5024.6931 261.5854 -113493.3884 1112.7286 2.1972 0.0000 35191.5429 -53412.6780 308.3264 -88604.2208 -53224.0479 308.5586 -12405.2046 -262.9460 455692.3871 3.2334 3.7572 SMD 1584500 -15.8273 -7.36774 -10.1279 0 0 -117.785 PRESSURE: 1584500 -12394.1 303.326 398.339 303.326 -11633.5 54.7944 399.266 47.2746 -14303.4 GPRESSURE: 1584500 192.46 265.731 309.024 139.718 259.002 27.9187 291.922 134.674 -1936.4 PRESSAVG: 1584500 703.685 81.0084 61.1072 81.0084 610.785 198.272 54.1086 193.582 -1352.87 GPRESSAVG: 1584500 709.546 90.6454 66.7372 81.0546 610.561 191.741 56.0518 202.463 -1352.13 ENERGY: 1584500 6448.1227 12286.8760 5010.4978 255.3558 -113392.4070 895.0786 1.9872 0.0000 35188.7213 -53305.7676 308.3017 -88494.4889 -53122.9374 308.6448 -12777.0179 -494.9779 454747.3899 -12.7993 -10.6729 SMD 1584600 -15.8949 -7.20442 -10.2581 0 0 -72.9087 PRESSURE: 1584600 -11697.1 228.887 173.545 228.887 -11308.2 146.338 171.296 137.379 -13309.1 GPRESSURE: 1584600 989.203 115.454 275.809 37.7684 899.98 15.4402 58.4534 165.598 -960.42 PRESSAVG: 1584600 618.971 39.512 179.832 39.512 738.47 28.6148 179.173 20.8666 -1374.33 GPRESSAVG: 1584600 619.011 37.3253 173.904 41.7193 735.202 30.3627 182.65 20.2267 -1374.31 ENERGY: 1584600 6414.8167 12146.9844 5103.5222 245.3590 -113746.0895 1290.1493 1.5804 0.0000 35203.2419 -53340.4356 308.4289 -88543.6775 -53150.0787 309.0800 -12104.8157 309.5876 453898.1622 -5.6290 -6.6991 SMD 1584700 -15.7518 -6.9818 -10.8115 0 -0 118.984 PRESSURE: 1584700 -12904.8 1.84351 35.0389 1.84351 -11985.7 213.259 31.455 196.563 -14007 GPRESSURE: 1584700 -364.947 19.8088 32.3881 -53.3846 359.335 204.754 138.384 115.822 -1964.36 PRESSAVG: 1584700 631.362 72.3697 84.5835 72.3697 676.535 122.94 79.6881 109.631 -1255.05 GPRESSAVG: 1584700 623.958 80.642 85.7769 69.8925 679.196 114.998 66.1027 105.255 -1256.92 ENERGY: 1584700 6408.5190 12133.5590 5017.0537 260.5108 -113194.6193 742.6988 1.6673 0.0000 35312.7185 -53317.8922 309.3881 -88630.6107 -53135.1993 308.8038 -12965.8089 -656.6560 454868.7143 17.6158 15.4111 SMD 1584800 -15.6734 -7.11761 -11.0688 0 -0 208.003 PRESSURE: 1584800 -11385 37.2015 130.696 37.2015 -10889.4 394.538 129.548 378.739 -13349 GPRESSURE: 1584800 967.009 -84.2836 102.256 76.3158 1428.91 333.545 199.849 251.38 -894.262 PRESSAVG: 1584800 549.221 2.91532 155.407 2.91532 785.09 126.175 151.931 107.294 -1334.5 GPRESSAVG: 1584800 553.562 -5.08903 151.398 1.39877 783.664 137.86 156.87 116.501 -1334.71 ENERGY: 1584800 6386.3403 12203.8832 4992.9636 256.3999 -113728.7619 1303.3661 1.6524 0.0000 35369.1015 -53215.0549 309.8821 -88584.1564 -53037.0616 309.0664 -11874.4727 500.5532 454132.6287 -0.0632 0.8392 SMD 1584900 -15.8243 -6.79827 -10.4359 0 0 -12.1889 PRESSURE: 1584900 -11372.4 17.8482 96.911 17.8482 -11203.3 -187.375 94.8341 -192.602 -14059.4 GPRESSURE: 1584900 870.685 181.736 58.358 157.749 982.938 42.3748 84.9716 -123.374 -1582.04 PRESSAVG: 1584900 542.585 91.3329 316.37 91.3329 852.537 104.266 315.651 93.2125 -1373.38 GPRESSAVG: 1584900 546.044 92.8644 305.43 99.3567 850.745 100.461 311.272 87.8631 -1376.58 ENERGY: 1584900 6375.6755 12279.4663 4973.8619 248.0443 -113678.8468 1238.0963 2.2365 0.0000 35428.5910 -53132.8748 310.4033 -88561.4658 -52945.6660 309.8711 -12211.6941 90.5289 454403.8450 7.2462 6.7377 SMD 1585000 -16.128 -7.04615 -9.92756 0 0 -189.134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1585000 -12318.7 -488.705 149.954 -488.705 -12178.3 -181.191 151.088 -186.684 -14178.4 GPRESSURE: 1585000 75.9279 -149.794 -64.2283 -147.436 122.543 -144.677 344.921 -28.1752 -2187.48 PRESSAVG: 1585000 557.369 43.3283 123.567 43.3283 848.272 49.0485 123.126 45.3126 -1333.28 GPRESSAVG: 1585000 557.213 50.8773 139.413 37.3311 848.175 47.0232 123.324 47.8289 -1331.21 TIMING: 1585000 CPU: 7466.66, 0.0229774/step Wall: 7466.66, 0.0229774/step, 36.2149 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1585000 6442.8720 12302.4582 5084.6405 258.8225 -113468.3233 908.1425 2.3523 0.0000 35296.5530 -53172.4823 309.2464 -88469.0354 -52985.9989 309.8372 -12891.7853 -663.0037 455023.4638 24.1211 24.7260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1585000 WRITING COORDINATES TO DCD FILE AT STEP 1585000 WRITING COORDINATES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART VELOCITIES SMD 1585100 -16.1338 -7.18586 -10.0751 0 0 -138.227 PRESSURE: 1585100 -11542.8 -81.0886 269.268 -81.0886 -11025.3 181.988 268.052 162.839 -13178.3 GPRESSURE: 1585100 919.5 -87.9044 231.495 -205.989 1138.42 -66.4813 45.1587 102.338 -1097.03 PRESSAVG: 1585100 584.254 17.8265 105.203 17.8265 796.882 119.707 102.41 102.813 -1347.3 GPRESSAVG: 1585100 578.747 13.1958 97.7895 10.6724 793.815 115.868 110.747 91.9882 -1348.81 ENERGY: 1585100 6416.1294 12192.3562 4983.4173 270.5934 -113300.1331 1189.2591 3.1219 0.0000 35099.0089 -53146.2470 307.5157 -88245.2559 -52964.4214 308.6813 -11915.4678 320.2974 454002.1151 11.2778 7.9166 SMD 1585200 -16.2866 -7.25917 -10.5247 0 -0 17.6095 PRESSURE: 1585200 -11991.4 -33.1287 71.1917 -33.1287 -11633.7 92.0184 69.096 78.4063 -13467.5 GPRESSURE: 1585200 276.28 73.2592 167.451 197.247 541.321 129.33 44.0095 -82.2883 -1505.93 PRESSAVG: 1585200 544.072 63.8021 118.228 63.8021 691.074 48.9416 116.22 31.3338 -1364.53 GPRESSAVG: 1585200 540.939 60.3444 125.317 70.0695 689.661 46.153 108.346 36.4115 -1360.19 ENERGY: 1585200 6364.9092 12224.9849 5018.8654 253.2598 -113473.4118 1074.8096 3.6709 0.0000 35355.9036 -53177.0083 309.7664 -88532.9120 -52992.3678 308.9317 -12364.1886 -229.4442 454875.7607 -43.1298 -43.1957 SMD 1585300 -16.1624 -6.81341 -10.2342 0 0 -83.6517 PRESSURE: 1585300 -11848.1 194.344 180.318 194.344 -11251.2 301.74 185.606 292.273 -13186.5 GPRESSURE: 1585300 522.694 233.365 86.7011 187.006 706.063 162.92 103.482 78.332 -960.862 PRESSAVG: 1585300 546.768 -29.1768 132.105 -29.1768 666.334 69.5657 130.849 59.2187 -1159.05 GPRESSAVG: 1585300 546.516 -28.8794 132.345 -33.0179 669.392 79.1434 134.688 59.7835 -1154.65 ENERGY: 1585300 6450.6996 12225.3166 4983.8193 249.8160 -113588.6232 1161.5435 2.4810 0.0000 35395.1818 -53119.7655 310.1106 -88514.9473 -52928.6843 309.5189 -12095.2630 89.2980 454664.9988 18.0168 20.4192 SMD 1585400 -15.7825 -7.0053 -10.1351 0 0 -118.413 PRESSURE: 1585400 -11122.9 -111.318 467.484 -111.318 -10855.6 -22.1211 477.381 -33.7511 -13159.6 GPRESSURE: 1585400 1127.48 -219.263 275.935 -74.3481 983.112 -30.7564 242.19 -3.1051 -784.121 PRESSAVG: 1585400 486.653 -25.4631 134.73 -25.4631 686.058 94.1406 139.123 84.5671 -1205.71 GPRESSAVG: 1585400 491.09 -26.4503 131.796 -22.7276 686.673 101.705 145.784 84.7765 -1212.62 ENERGY: 1585400 6350.4127 12265.2032 5026.9284 242.6218 -113478.2492 1255.2453 3.3960 0.0000 35254.9204 -53079.5215 308.8817 -88334.4419 -52899.9561 309.4204 -11712.7313 442.1556 454430.7201 -10.9999 -11.6176 SMD 1585500 -15.8293 -7.45749 -10.3784 0 0 -34.2646 PRESSURE: 1585500 -11944.6 38.3523 -160.616 38.3523 -11940.2 43.6978 -148.617 32.7412 -13365.7 GPRESSURE: 1585500 763.064 -106.786 -126.536 61.0065 333.879 -74.2425 -259.165 -16.6489 -1221.56 PRESSAVG: 1585500 600.618 -104.786 96.5595 -104.786 546.015 -56.1635 110.338 -67.4749 -1237.06 GPRESSAVG: 1585500 604.996 -98.8554 92.4447 -113.253 547.587 -64.8999 101.468 -62.6576 -1236.55 ENERGY: 1585500 6422.8235 12241.1015 4991.6126 237.7006 -113487.5995 1146.0833 2.5515 0.0000 35293.4550 -53152.2716 309.2193 -88445.7266 -52968.4235 309.3518 -12416.8230 -41.5404 454836.7817 -30.1431 -27.9907 SMD 1585600 -16.2754 -7.25772 -10.7237 0 -0 85.3429 PRESSURE: 1585600 -11371.7 -236.652 121.476 -236.652 -11381.1 69.5089 124.65 65.249 -13497.8 GPRESSURE: 1585600 775.154 -221.722 109.782 -32.675 686.49 -67.8487 301.128 -164.716 -1412.18 PRESSAVG: 1585600 641.748 -21.8234 105.091 -21.8234 630.856 -56.3327 112.988 -65.6275 -1288.96 GPRESSAVG: 1585600 640.71 -16.8563 119.812 -14.8276 626.6 -49.476 116.482 -69.7407 -1288.99 ENERGY: 1585600 6367.1308 12260.2173 5058.3517 242.5402 -113194.0582 988.4945 2.8061 0.0000 35189.7020 -53084.8155 308.3103 -88274.5175 -52901.8366 309.3328 -12083.5098 16.4896 454418.6952 -5.4525 -7.2276 SMD 1585700 -16.4095 -6.77004 -11.1503 0 -0 233.204 PRESSURE: 1585700 -11703.8 90.0454 44.3432 90.0454 -11691.8 -174.611 41.2847 -174.191 -13177.4 GPRESSURE: 1585700 434.898 -105.946 176.816 -53.5164 328.081 -313.357 40.675 -262.537 -1053.18 PRESSAVG: 1585700 741.578 -3.82218 -22.0089 -3.82218 633.919 -45.027 -21.7062 -47.1107 -1363.81 GPRESSAVG: 1585700 732.854 -7.59246 -38.3087 -10.1999 645.06 -47.3625 -25.8872 -54.1696 -1361.18 ENERGY: 1585700 6328.4711 12417.8396 5017.3144 242.9264 -113475.0554 1059.6276 3.6117 0.0000 35279.9472 -53125.3174 309.1010 -88405.2646 -52934.9024 310.0498 -12190.9995 -96.7320 454220.6162 3.8968 5.5764 SMD 1585800 -16.438 -6.50894 -10.9505 0 -0 163.452 PRESSURE: 1585800 -12172.6 -226.885 238.43 -226.885 -11389.6 21.8703 243.78 20.7597 -13878.7 GPRESSURE: 1585800 310.361 -167.803 392.655 -156.461 435.83 -12.2945 121.449 5.20547 -1816.45 PRESSAVG: 1585800 549.167 76.7238 98.1083 76.7238 653.11 39.4967 99.9051 38.7268 -1283.41 GPRESSAVG: 1585800 562.466 72.0084 106.628 75.062 647.401 34.2586 92.9804 49.0579 -1288.02 ENERGY: 1585800 6343.0322 12277.8251 4987.1981 256.7137 -113292.6505 920.2691 3.2050 0.0000 35383.3832 -53121.0241 310.0072 -88504.4072 -52937.4649 308.7083 -12480.3058 -356.7513 455595.4821 -27.0445 -26.0512 SMD 1585900 -16.5894 -6.73234 -11.0066 0 -0 182.602 PRESSURE: 1585900 -12108.3 108.465 43.1428 108.465 -11257.1 46.9193 49.8368 52.5853 -13288.7 GPRESSURE: 1585900 293.213 11.9165 129.932 90.1543 628.071 136.682 -40.2581 -25.6342 -1533.16 PRESSAVG: 1585900 673.852 -25.9365 52.1461 -25.9365 724.772 17.2991 59.6102 17.3095 -1351.94 GPRESSAVG: 1585900 675.548 -23.74 53.6729 -11.0811 725.835 23.7852 72.2673 17.4936 -1351.35 ENERGY: 1585900 6366.6899 12248.5680 4985.4948 237.5106 -113448.7627 1222.0640 3.4048 0.0000 35248.4973 -53136.5335 308.8254 -88385.0307 -52943.4156 308.3230 -12218.0586 -203.9579 454761.7700 15.5621 16.6774 SMD 1586000 -16.1299 -7.11789 -10.4966 0 -0 5.08417 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1586000 -11243 101.076 120.143 101.076 -11712.1 172.611 134.601 180.628 -13086.6 GPRESSURE: 1586000 1179.87 145.701 63.3004 204.368 717.192 150.612 25.0175 102.154 -878.54 PRESSAVG: 1586000 629.722 57.5921 57.8666 57.5921 614.443 98.1565 68.0074 102.684 -1303.09 GPRESSAVG: 1586000 628.013 57.9444 44.023 51.0285 614.962 86.3493 62.5316 103.292 -1302.24 TIMING: 1586000 CPU: 7489.61, 0.0229472/step Wall: 7489.61, 0.0229472/step, 36.1609 hours remaining, 174.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1586000 6247.2273 12204.2865 5033.4093 255.2556 -113351.9193 1173.5816 5.1281 0.0000 35428.3212 -53004.7096 310.4009 -88433.0308 -52821.0416 309.7515 -12013.8959 339.5088 454003.5682 -19.6406 -19.7553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1586000 WRITING COORDINATES TO DCD FILE AT STEP 1586000 WRITING COORDINATES TO RESTART FILE AT STEP 1586000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1586000 FINISHED WRITING RESTART VELOCITIES SMD 1586100 -15.962 -7.80239 -10.4405 0 0 -14.7613 PRESSURE: 1586100 -12397.9 -283.612 -147.728 -283.612 -12146 337.665 -134.181 332.097 -14183.3 GPRESSURE: 1586100 241.858 -93.1306 11.6611 -202.12 552.317 266.97 -182.614 469.574 -1683.48 PRESSAVG: 1586100 633.654 -14.2185 10.0082 -14.2185 741.329 95.4105 24.3419 97.1375 -1375.29 GPRESSAVG: 1586100 627.663 -21.0606 23.6845 -7.37758 736.482 91.6382 18.6713 92.8632 -1376.02 ENERGY: 1586100 6417.5843 12218.5298 5077.3301 256.7973 -113274.0405 1005.8542 6.6523 0.0000 35318.2081 -52973.0843 309.4362 -88291.2924 -52785.1446 310.0486 -12909.0685 -296.4360 454642.8946 -0.1014 -3.9581 SMD 1586200 -16.4986 -7.39133 -10.2048 0 0 -97.0066 PRESSURE: 1586200 -11913.5 -222.664 97.5702 -222.664 -11128.2 107.517 111.781 102.761 -13428.5 GPRESSURE: 1586200 565.784 -150.275 -76.2704 -117.979 1074.07 -12.1609 78.167 -107.352 -1115.58 PRESSAVG: 1586200 633.427 -72.6642 93.1337 -72.6642 785.871 125.147 109.886 120.79 -1397.69 GPRESSAVG: 1586200 630.046 -69.5786 90.5552 -72.12 785.37 136.421 112.888 119.39 -1400.88 ENERGY: 1586200 6409.2518 12347.4714 5005.2269 229.4545 -113421.9628 1147.2034 6.9127 0.0000 35326.7241 -52949.7180 309.5108 -88276.4421 -52763.9918 309.1949 -12156.7478 174.7603 453381.8552 7.2031 4.8460 SMD 1586300 -16.5447 -6.99097 -10.343 0 0 -49.3386 PRESSURE: 1586300 -11539.8 227.523 395.072 227.523 -11200.3 489.293 403.144 479.217 -13298.2 GPRESSURE: 1586300 626.854 137.483 206.417 120.725 780.605 359.218 99.7589 360.347 -1429.81 PRESSAVG: 1586300 638.58 -9.86482 11.8439 -9.86482 733.886 94.489 22.8604 89.7504 -1391.99 GPRESSAVG: 1586300 634.735 -1.98828 14.9763 -20.793 731.479 95.0195 29.6622 89.2812 -1388.77 ENERGY: 1586300 6343.6841 12159.5231 5054.5569 237.6187 -113265.8762 1025.1877 5.4836 0.0000 35410.0104 -53029.8117 310.2405 -88439.8221 -52843.0320 309.3414 -12012.7890 -7.4491 454211.4731 -6.5076 -7.5176 SMD 1586400 -16.4918 -7.27953 -10.8334 0 -0 120.668 PRESSURE: 1586400 -10966.4 -134.633 85.6111 -134.633 -10619.5 418.298 85.3659 404.303 -13318.9 GPRESSURE: 1586400 1104.85 -115.491 162.752 -62.9092 1359.84 230.269 35.1696 -14.6934 -930.24 PRESSAVG: 1586400 528.512 42.4201 63.2495 42.4201 712.729 155.605 68.2016 142.178 -1201.34 GPRESSAVG: 1586400 532.613 34.7565 61.5933 43.6184 712.257 149.318 59.2839 146.433 -1200.98 ENERGY: 1586400 6357.7629 12181.2105 5078.6164 253.4369 -113359.8652 1313.0877 6.5207 0.0000 35189.2467 -52979.9833 308.3063 -88169.2301 -52799.5068 309.7125 -11634.9290 511.4835 454691.0228 13.2989 14.6293 SMD 1586500 -16.2298 -7.61847 -10.4223 0 0 -22.4688 PRESSURE: 1586500 -12001.4 343.574 4.06265 343.574 -11237.1 532.184 10.3729 520.093 -13647.9 GPRESSURE: 1586500 163.93 228.239 -33.2497 187.7 419.527 295.083 80.8621 263.465 -1777.91 PRESSAVG: 1586500 499.967 19.8191 49.2391 19.8191 754.908 208.031 50.0084 195.616 -1352.83 GPRESSAVG: 1586500 508.728 17.8929 55.565 28.5026 763.979 203.606 52.2181 191.756 -1346.87 ENERGY: 1586500 6312.3021 12253.8579 5027.2932 256.1342 -113022.3313 1020.8183 4.0821 0.0000 35139.6268 -53008.2166 307.8716 -88147.8434 -52831.3190 308.3352 -12295.4666 -398.1514 455273.7991 -32.6519 -24.7193 SMD 1586600 -15.6632 -7.38531 -9.77104 0 0 -249.067 PRESSURE: 1586600 -12180 -116.714 5.10132 -116.714 -11284.7 536.673 10.182 522.791 -13267.4 GPRESSURE: 1586600 130.569 -57.0075 -140.705 -209.311 549.402 491.521 -44.2731 334.67 -1247.42 PRESSAVG: 1586600 598.136 -4.29109 103.183 -4.29109 726.25 216.427 110.148 204.546 -1306.19 GPRESSAVG: 1586600 596.319 -7.78261 85.9924 -8.08184 717.983 232.265 120.632 206.149 -1312.24 ENERGY: 1586600 6418.9155 12260.2885 5003.1760 237.7239 -113257.7125 1094.4002 3.0591 0.0000 35208.5529 -53031.5963 308.4754 -88240.1492 -52848.3065 308.2151 -12243.9974 -189.1489 454992.2230 6.0651 0.6877 SMD 1586700 -15.3113 -7.36525 -10.168 0 0 -111.531 PRESSURE: 1586700 -11478.3 135.457 -19.657 135.457 -11362.6 407.695 -14.3628 402.077 -13945.8 GPRESSURE: 1586700 698.157 35.3949 -206.028 -12.0071 967 340.895 -76.3633 273.653 -1416.48 PRESSAVG: 1586700 596.876 -105.325 34.3521 -105.325 642.601 232.615 40.5897 223.046 -1221.58 GPRESSAVG: 1586700 593.903 -108.478 37.9859 -95.3362 653.686 233.72 30.4382 232.297 -1220.34 ENERGY: 1586700 6429.4010 12158.4310 5017.9894 248.1860 -113286.7994 1298.4730 2.0887 0.0000 35126.1606 -53006.0696 307.7536 -88132.2302 -52825.5104 309.3979 -12262.2057 82.8932 455186.4932 5.9658 9.0829 SMD 1586800 -15.5153 -7.19273 -10.8608 0 -0 128.821 PRESSURE: 1586800 -11654.8 192.056 -305.768 192.056 -11102.1 663.275 -302.903 656.986 -13312.9 GPRESSURE: 1586800 843.501 80.2825 -206.447 -2.66179 1094.87 486.144 -141.974 382.544 -1090.66 PRESSAVG: 1586800 667.436 -15.478 23.44 -15.478 735.505 270.829 27.3321 265.127 -1430.34 GPRESSAVG: 1586800 667.221 -7.6953 32.8163 -28.9713 735.287 256.657 19.4819 259.858 -1430.55 ENERGY: 1586800 6433.3069 12333.5734 4966.5318 261.2747 -113729.8381 1458.2909 2.9726 0.0000 35304.8277 -52969.0601 309.3189 -88273.8878 -52779.4402 309.0255 -12023.2813 282.5718 453925.9701 -9.1316 -9.3461 SMD 1586900 -15.845 -6.71164 -10.5357 0 -0 15.5397 PRESSURE: 1586900 -12175.1 45.2414 -186.81 45.2414 -11748 134.265 -182.829 117.928 -13424.8 GPRESSURE: 1586900 501.65 -156.016 -221.376 -105.054 619.742 64.6865 16.143 10.6226 -1240.21 PRESSAVG: 1586900 591.168 -31.8167 -5.11559 -31.8167 844.925 204.833 -4.36122 190.202 -1322.36 GPRESSAVG: 1586900 592.102 -31.0739 -9.01446 -30.9868 837.502 195.586 12.0672 191.672 -1322.18 ENERGY: 1586900 6367.9770 12130.9267 5001.8237 228.6632 -113560.5557 1361.4410 3.2685 0.0000 35495.9273 -52970.5285 310.9932 -88466.4558 -52785.4857 310.0259 -12449.2959 -39.6074 455638.1607 37.9101 35.8076 SMD 1587000 -16.4518 -7.13869 -10.2276 0 0 -91.8423 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1587000 -11759.5 -168.86 -142.775 -168.86 -12059.4 321.844 -138.272 307.243 -13913.4 GPRESSURE: 1587000 523.718 -234.942 -177.792 -78.0688 169.29 137.83 -123.384 392.44 -1669.43 PRESSAVG: 1587000 577.113 -12.2072 125.799 -12.2072 603.077 166.126 131.52 152.057 -1272.7 GPRESSAVG: 1587000 576.114 -4.22849 128.641 0.191633 597.626 182.938 121.459 140.333 -1275.37 TIMING: 1587000 CPU: 7512.59, 0.0229865/step Wall: 7512.59, 0.0229865/step, 36.2165 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1587000 6410.1176 12295.6861 5099.5530 246.7808 -113579.0978 1372.6306 4.1790 0.0000 35208.4786 -52941.6720 308.4748 -88150.1506 -52756.2892 309.7032 -12577.4236 -325.4747 455992.5112 -30.8351 -33.8750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1587000 WRITING COORDINATES TO DCD FILE AT STEP 1587000 WRITING COORDINATES TO RESTART FILE AT STEP 1587000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1587000 FINISHED WRITING RESTART VELOCITIES SMD 1587100 -16.6745 -6.98102 -10.2133 0 0 -97.1585 PRESSURE: 1587100 -10916.3 -26.2931 224.602 -26.2931 -11082.6 431.706 222.872 420.164 -13109.7 GPRESSURE: 1587100 1243.37 -120.073 74.5158 -83.2777 889.093 332.888 161.754 329.183 -1041.02 PRESSAVG: 1587100 646.75 -37.2348 120.633 -37.2348 732.407 177.391 123.699 162.21 -1351.38 GPRESSAVG: 1587100 640.607 -36.191 118.878 -52.7986 733.791 178.95 125.594 162.582 -1347.44 ENERGY: 1587100 6500.0044 12242.5532 4986.8927 226.0717 -113727.1135 1564.4388 3.0197 0.0000 35168.9750 -53035.1580 308.1287 -88204.1330 -52853.7211 309.4364 -11702.8776 363.8139 454858.1780 9.2594 8.9859 SMD 1587200 -16.7991 -6.96913 -10.4498 0 0 -15.3392 PRESSURE: 1587200 -11833.8 118.089 12.2154 118.089 -11516.2 351.823 6.30744 344.267 -13204.7 GPRESSURE: 1587200 396.605 7.24127 -164.374 -67.297 669.127 151.224 -76.808 181.21 -1203.11 PRESSAVG: 1587200 599.676 -39.2023 41.3544 -39.2023 678.922 232.783 36.9791 221.746 -1324.47 GPRESSAVG: 1587200 597.953 -52.0175 38.9746 -33.3114 683.533 220.21 42.4543 232.577 -1325.38 ENERGY: 1587200 6345.2485 12079.9524 4992.8219 244.9699 -113355.7965 1316.3914 1.9326 0.0000 35323.2224 -53051.2575 309.4801 -88374.4799 -52861.0091 309.6073 -12184.9091 -45.7929 454848.8123 -15.2902 -14.6298 LDB: ============= START OF LOAD BALANCING ============== 7524.85 LDB: ============== END OF LOAD BALANCING =============== 7524.85 SMD 1587300 -16.3988 -6.78945 -10.8801 0 -0 133.788 PRESSURE: 1587300 -11560.3 599.603 353.042 599.603 -11753 494.269 342.513 486.216 -13073.2 GPRESSURE: 1587300 620.658 493.217 316.718 359.58 537.062 205.803 257.093 419.058 -1072.89 PRESSAVG: 1587300 713.375 -14.7589 98.3943 -14.7589 571.776 220.531 87.9511 214.843 -1220.45 GPRESSAVG: 1587300 723.885 -9.74618 104.185 -15.6274 573.663 227.901 77.8625 207.631 -1222.58 ENERGY: 1587300 6468.3731 12213.2948 5021.9175 249.4945 -113403.1185 1250.1955 1.4575 0.0000 35160.9869 -53037.3988 308.0587 -88198.3857 -52854.0826 308.9516 -12128.8519 28.2763 454998.9378 21.5657 24.9879 LDB: ============= START OF LOAD BALANCING ============== 7527.16 LDB: TIME 7527.16 LOAD: AVG 1.49079 MAX 1.54299 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21153 LDB: TIME 7527.16 LOAD: AVG 1.49079 MAX 1.54299 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21153 LDB: ============== END OF LOAD BALANCING =============== 7527.16 SMD 1587400 -15.9465 -7.05888 -10.923 0 -0 148.342 PRESSURE: 1587400 -11346.2 -116.953 165.592 -116.953 -11503.1 295.06 157.826 284.454 -13094.2 GPRESSURE: 1587400 923.082 -200.373 161.672 -43.1536 613.537 65.5086 33.6698 184.707 -1153.44 PRESSAVG: 1587400 529.206 19.1162 89.9042 19.1162 531.344 130.254 81.1502 118.66 -1130.37 GPRESSAVG: 1587400 523.264 14.2429 81.6466 13.7995 528.844 133.297 78.1897 123.799 -1127.62 ENERGY: 1587400 6344.6828 12350.3996 5006.1536 261.0576 -113543.0589 1333.4921 1.0899 0.0000 35316.9969 -52929.1863 309.4256 -88246.1833 -52743.3485 310.5447 -11981.2043 127.7262 455620.3184 -23.2731 -25.1712 SMD 1587500 -16.0271 -7.09673 -10.3405 0 0 -54.3669 PRESSURE: 1587500 -12184.2 -58.785 -306.181 -58.785 -11869.1 331.764 -310.116 314.663 -13330 GPRESSURE: 1587500 176.76 37.5618 -139.359 -139.075 406.849 244.105 -267.498 329.895 -1337.79 PRESSAVG: 1587500 652.929 20.8939 99.2152 20.8939 620.297 283.719 92.9233 270.752 -1284.02 GPRESSAVG: 1587500 660.861 22.8564 103.262 21.288 621.62 286.639 97.5227 267.003 -1286.27 ENERGY: 1587500 6349.3432 12252.0024 5029.3649 244.7079 -113621.2497 1348.2475 2.0675 0.0000 35448.0285 -52947.4877 310.5736 -88395.5163 -52758.1430 310.2886 -12461.0800 -251.3946 455843.5531 -3.5986 -1.2643 SMD 1587600 -16.4503 -7.21518 -9.91451 0 0 -202.702 PRESSURE: 1587600 -11283.9 -261.88 -138.684 -261.88 -11099.3 608.422 -139.863 589.085 -12907.5 GPRESSURE: 1587600 957.746 -130.74 0.93187 -187.259 924.779 497.537 92.1969 277.235 -826.335 PRESSAVG: 1587600 741.056 -17.0772 112.453 -17.0772 507.72 278.776 112.29 258.801 -1258.44 GPRESSAVG: 1587600 741.573 -21.4601 110.268 -17.5825 504.641 272.166 117.078 257.928 -1260.21 ENERGY: 1587600 6252.2961 12264.1040 5049.9925 262.2792 -113731.8345 1461.9997 3.3648 0.0000 35479.1821 -52958.6160 310.8465 -88437.7982 -52771.4826 310.4160 -11763.5352 352.0633 454968.6595 -3.2204 -4.6670 SMD 1587700 -16.6349 -6.79581 -10.093 0 0 -141.029 PRESSURE: 1587700 -11236 221.961 248.02 221.961 -11318.4 585.683 247.236 571.484 -12581.6 GPRESSURE: 1587700 1102.69 -9.61649 313.248 210.144 985.766 390.932 260.397 266.468 -833.628 PRESSAVG: 1587700 676.636 -72.684 91.943 -72.684 608.08 287.548 92.5293 273.351 -1292.61 GPRESSAVG: 1587700 668 -70.3661 95.8936 -78.6717 609.057 285.911 89.9506 268.169 -1288.57 ENERGY: 1587700 6364.3723 12266.6279 5032.5017 230.6935 -113402.9128 1256.2214 3.3788 0.0000 35188.1849 -53060.9322 308.2970 -88249.1172 -52869.7117 309.9035 -11711.9979 418.2761 455065.2689 -2.6305 -3.8388 SMD 1587800 -16.8331 -6.78681 -10.6941 0 -0 67.4245 PRESSURE: 1587800 -12250.1 -174.195 43.982 -174.195 -11845.9 626.495 39.2051 607.53 -13966.5 GPRESSURE: 1587800 336.276 -294.54 104.494 -297.042 401.918 349.837 54.669 408.742 -1798.2 PRESSAVG: 1587800 688.239 -73.1635 -148.898 -73.1635 579.488 157.597 -154.076 140.643 -1240.97 GPRESSAVG: 1587800 690.227 -66.1965 -152.624 -56.3303 589.407 161.977 -158.718 135.073 -1241.23 ENERGY: 1587800 6376.5361 12186.7426 5059.6710 241.7707 -113073.1785 1119.1240 2.4176 0.0000 35055.4182 -53031.4984 307.1338 -88086.9167 -52843.8117 308.7792 -12687.5001 -353.3360 455542.2697 8.9184 12.8004 SMD 1587900 -16.5871 -6.43399 -10.7554 0 -0 88.3866 PRESSURE: 1587900 -11681.3 69.9325 -281.423 69.9325 -11605 630.552 -288.101 619.719 -13410 GPRESSURE: 1587900 688.204 -180.852 -315.964 -2.70088 685.18 375.733 -113.955 428.847 -1221.63 PRESSAVG: 1587900 558.016 -57.6702 -140.69 -57.6702 690.643 290.775 -147.137 276.734 -1194.38 GPRESSAVG: 1587900 558.754 -58.0042 -142.733 -68.5217 678.27 288.226 -142.373 286.941 -1195.23 ENERGY: 1587900 6334.2069 12129.4205 5044.4342 244.3419 -113160.3398 970.5929 2.8325 0.0000 35258.5710 -53175.9399 308.9137 -88434.5109 -52995.6934 308.4304 -12232.0994 50.5836 454908.2104 18.0936 13.9317 SMD 1588000 -16.5032 -7.25238 -10.3846 0 0 -40.7798 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1588000 -11895.3 -269.886 -455.989 -269.886 -11377.9 276.977 -460.704 263.374 -13229.4 GPRESSURE: 1588000 663.624 -124.535 -139.843 -18.1191 1025.19 146.357 -235.234 -47.797 -992.44 PRESSAVG: 1588000 579.533 -143.188 -32.1084 -143.188 632.905 205.492 -36.8329 195.516 -1211.29 GPRESSAVG: 1588000 575.704 -134.421 -38.1267 -139.673 636.17 201.448 -34.437 194.577 -1220.48 TIMING: 1588000 CPU: 7535.56, 0.0229687/step Wall: 7535.56, 0.0229687/step, 36.182 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1588000 6402.2087 12325.0586 5015.6178 245.2824 -113565.4787 1285.8385 3.6357 0.0000 35077.2763 -53210.5607 307.3253 -88287.8369 -53032.7220 308.0925 -12167.5582 232.1257 453303.0896 0.3813 -2.8674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1588000 WRITING COORDINATES TO DCD FILE AT STEP 1588000 WRITING COORDINATES TO RESTART FILE AT STEP 1588000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1588000 FINISHED WRITING RESTART VELOCITIES SMD 1588100 -16.3869 -7.39124 -9.97179 0 0 -184.539 PRESSURE: 1588100 -11788.8 -174.33 -422.002 -174.33 -11505.2 481.215 -425.04 476.314 -13232.7 GPRESSURE: 1588100 714.295 -88.4275 -98.5539 -240.456 832.033 291.077 -119.884 212.88 -1422.62 PRESSAVG: 1588100 620.889 -19.2226 -186.287 -19.2226 596.936 230.951 -188.663 222.597 -1319.65 GPRESSAVG: 1588100 616.781 -24.6721 -166.556 -8.80471 605.611 241.224 -186.507 214.114 -1306.24 ENERGY: 1588100 6361.9856 12295.5229 5069.0165 257.2683 -113690.8077 1299.7291 2.1008 0.0000 35237.3948 -53167.7896 308.7281 -88405.1844 -52979.9822 308.6205 -12175.5515 41.2375 453757.6955 -33.9410 -27.9509 SMD 1588200 -16.1617 -7.31855 -10.1513 0 0 -122.528 PRESSURE: 1588200 -11823.9 -221.318 -468.925 -221.318 -11761.8 400.319 -467.131 389.302 -13548.4 GPRESSURE: 1588200 605.692 -252.715 -261.99 -199.848 521.615 233.106 -238.713 270.932 -1702.6 PRESSAVG: 1588200 645.955 15.016 -50.1688 15.016 656.041 235.853 -48.5572 228.532 -1288.55 GPRESSAVG: 1588200 648.878 20.8738 -51.0045 3.19505 645.167 229.048 -45.7801 234.524 -1292.47 ENERGY: 1588200 6390.0510 12163.8779 5058.2043 255.5748 -113473.8541 1119.3801 2.3292 0.0000 35248.0761 -53236.3607 308.8217 -88484.4368 -53050.5924 308.5760 -12378.0259 -191.7648 454282.4146 4.4809 0.5254 SMD 1588300 -16.2077 -7.13446 -10.4144 0 0 -31.4729 PRESSURE: 1588300 -11141.2 -625.168 125.933 -625.168 -11379 391.678 126.863 381.222 -13001.4 GPRESSURE: 1588300 1220.78 -224.521 302.846 -232.671 870.428 249.5 75.4356 239.345 -949.516 PRESSAVG: 1588300 606.911 12.5735 -28.3374 12.5735 652.064 231.326 -27.6519 222.301 -1217.02 GPRESSAVG: 1588300 614.098 -2.30696 -36.3285 12.7748 657.933 232.788 -36.3291 217.495 -1224.24 ENERGY: 1588300 6255.5828 12257.0156 4998.5254 253.3818 -113468.2737 1171.3004 3.4267 0.0000 35309.3364 -53219.7047 309.3584 -88529.0410 -53030.5637 308.7207 -11840.5382 380.5634 453647.0938 13.9850 15.9315 SMD 1588400 -16.4378 -6.94515 -10.5912 0 -0 29.6108 PRESSURE: 1588400 -11612.4 178.004 -250.88 178.004 -12204.6 278.303 -252.431 261.799 -13298.6 GPRESSURE: 1588400 571.165 181.606 -15.5998 81.6625 123.625 192.782 -149.109 184.197 -1170.89 PRESSAVG: 1588400 714.619 -6.53581 -9.45509 -6.53581 474.053 154.089 -11.4289 143.016 -1209.33 GPRESSAVG: 1588400 707.36 -2.52948 -9.26728 -5.98263 472.369 149.541 -4.26999 153.83 -1197.59 ENERGY: 1588400 6329.5291 12225.8147 5036.3861 259.7959 -113351.9622 933.4105 3.2375 0.0000 35282.0605 -53281.7277 309.1195 -88563.7883 -53092.2415 307.9250 -12371.8511 -158.6998 455102.8221 -6.8879 -5.9549 SMD 1588500 -16.7063 -7.24852 -10.8505 0 -0 119.319 PRESSURE: 1588500 -12509.8 -117.129 145.571 -117.129 -11516.1 169.905 138.986 153.593 -13128 GPRESSURE: 1588500 146.912 -40.4197 185.288 -232.475 581.735 261.345 103.405 140.477 -1240.36 PRESSAVG: 1588500 553.965 42.2339 30.6651 42.2339 545.566 117.969 27.6898 98.9394 -1145.98 GPRESSAVG: 1588500 556.823 45.9029 24.222 35.9921 539.666 122.022 29.4808 92.7644 -1148.38 ENERGY: 1588500 6383.8346 12270.7940 4989.6917 240.0845 -113775.4076 1257.4243 2.4790 0.0000 35295.0036 -53336.0958 309.2329 -88631.0994 -53147.8775 308.9540 -12384.6336 -170.5715 454997.5443 -15.4836 -17.2967 SMD 1588600 -16.6255 -7.42309 -10.68 0 -0 59.745 PRESSURE: 1588600 -11557.4 -119.091 -30.8896 -119.091 -11274.1 35.4435 -32.9009 21.6325 -13126.2 GPRESSURE: 1588600 917.378 50.4454 107.789 -22.4011 834.805 22.3868 -73.595 216.83 -844.987 PRESSAVG: 1588600 545.763 -16.376 119.303 -16.376 639.688 160.474 116.368 144.886 -1145.11 GPRESSAVG: 1588600 544.951 -25.3735 117.122 -1.06003 648.048 162.078 108.783 154.955 -1148.99 ENERGY: 1588600 6327.0492 12193.9106 4994.1159 253.5794 -113462.1424 1291.0725 1.8260 0.0000 35026.9129 -53373.6758 306.8840 -88400.5887 -53186.7994 308.6756 -11985.8702 302.3985 454575.5284 13.4472 14.6679 SMD 1588700 -16.3837 -7.51216 -10.8124 0 -0 105.404 PRESSURE: 1588700 -12023.8 13.9484 -187.737 13.9484 -11799.7 114.858 -192.457 95.1944 -14012.4 GPRESSURE: 1588700 251.003 100.077 111.172 35.6093 378.572 -144.644 -45.1839 69.4157 -1633.73 PRESSAVG: 1588700 523.704 -48.1315 -30.3736 -48.1315 615.947 151.736 -36.3244 132.458 -1192.57 GPRESSAVG: 1588700 530.479 -41.1879 -22.3858 -48.8665 613.728 142.216 -31.3529 134.098 -1187.87 ENERGY: 1588700 6463.0232 12286.0861 4981.2077 245.3522 -113327.3247 1047.0090 1.5104 0.0000 35015.7303 -53287.4057 306.7861 -88303.1360 -53111.0131 307.4894 -12611.9688 -334.7193 454833.8024 -17.6382 -14.5531 SMD 1588800 -16.3168 -7.49021 -10.9248 0 -0 144.115 PRESSURE: 1588800 -11760.9 235.575 -83.2211 235.575 -11463.7 261.836 -83.7392 240.188 -12912.5 GPRESSURE: 1588800 500.607 140.639 -220.088 56.6868 872.231 273.613 -47.5706 207.757 -791.809 PRESSAVG: 1588800 588.371 12.4986 -22.2278 12.4986 624.978 48.6156 -21.2725 29.0374 -1168.51 GPRESSAVG: 1588800 583.144 11.2799 -22.989 6.74151 626.199 64.0056 -35.6705 17.8092 -1168.92 ENERGY: 1588800 6332.2592 12369.7404 5028.5060 243.6799 -113522.6781 1241.4799 1.4002 0.0000 34888.2602 -53417.3524 305.6692 -88305.6126 -53237.6911 308.0743 -12045.6643 193.6762 454535.8205 14.9445 13.4757 SMD 1588900 -16.5237 -7.16322 -10.7053 0 -0 67.4827 PRESSURE: 1588900 -11667 -80.2716 149.695 -80.2716 -11301.2 285.334 139.213 266.236 -13263.5 GPRESSURE: 1588900 808.331 121.977 -126.795 -66.1005 1013.14 299.68 90.17 330.678 -1082.03 PRESSAVG: 1588900 595.343 35.6069 -36.8429 35.6069 680.078 98.3407 -43.0969 75.4834 -1263.46 GPRESSAVG: 1588900 597.932 45.8486 -38.7809 18.1935 685.594 92.8838 -34.3728 73.1273 -1268.08 ENERGY: 1588900 6388.6536 12229.3721 5058.3683 253.1897 -113407.5099 1188.3832 2.3609 0.0000 35064.5964 -53222.5858 307.2142 -88287.1822 -53038.7154 308.2615 -12077.2665 246.4821 454104.2818 3.9858 5.1504 SMD 1589000 -17.1808 -6.8968 -10.5905 0 -0 27.2848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1589000 -11505.4 50.8213 268.483 50.8213 -11292.1 42.6247 263.039 39.7836 -13254.3 GPRESSURE: 1589000 1102.99 27.0796 95.2833 -4.02383 1048.92 20.4275 87.3591 94.8807 -997.699 PRESSAVG: 1589000 595.361 -88.8316 48.4789 -88.8316 678.98 192.698 37.2327 181.546 -1250.76 GPRESSAVG: 1589000 590.732 -107.995 48.2878 -55.9541 672.424 195.728 34.922 192.433 -1246.31 TIMING: 1589000 CPU: 7558.45, 0.0228853/step Wall: 7558.45, 0.0228853/step, 36.0444 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1589000 6461.8093 12204.1027 4996.2027 248.0518 -113617.8890 1469.0711 0.4250 0.0000 35088.9321 -53149.2944 307.4274 -88238.2265 -52973.1092 309.3861 -12017.2546 384.7380 453742.0214 7.8600 5.6157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1589000 WRITING COORDINATES TO DCD FILE AT STEP 1589000 WRITING COORDINATES TO RESTART FILE AT STEP 1589000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1589000 FINISHED WRITING RESTART VELOCITIES SMD 1589100 -17.1516 -7.42776 -10.5811 0 -0 23.6668 PRESSURE: 1589100 -11566.9 -2.92488 24.9832 -2.92488 -11746.8 455.889 25.1104 443.703 -13397.7 GPRESSURE: 1589100 676.661 -290.483 -131.778 -2.65543 533.846 482.406 23.2893 369.399 -1154.43 PRESSAVG: 1589100 670.765 14.1817 35.6385 14.1817 563.455 201.342 33.1345 193.541 -1177.98 GPRESSAVG: 1589100 669.136 16.6451 37.7386 -3.78048 563.352 204.148 35.8657 180.224 -1187.13 ENERGY: 1589100 6432.9307 12185.5733 5100.6429 241.8263 -113429.9807 1136.4307 1.2422 0.0000 35190.2847 -53141.0498 308.3154 -88331.3345 -52951.5384 309.6363 -12237.1372 18.6934 455137.0350 18.7473 15.1180 SMD 1589200 -16.7871 -7.42574 -10.7096 0 -0 67.946 PRESSURE: 1589200 -11690.4 -252.77 -153.019 -252.77 -11864.5 75.8516 -156.719 62.328 -13548.2 GPRESSURE: 1589200 502.405 -263.06 -292.795 -369.043 205.39 109.091 -223.534 1.88212 -1387.01 PRESSAVG: 1589200 645.183 -99.415 46.6934 -99.415 524.922 130.083 45.7268 117.484 -1152.78 GPRESSAVG: 1589200 647.739 -93.7778 42.6705 -100.604 526.26 120.574 56.8602 125.704 -1156.54 ENERGY: 1589200 6370.2645 12132.3206 5010.9904 230.0540 -113476.8023 1313.0323 1.2128 0.0000 35301.3548 -53117.5730 309.2885 -88418.9278 -52929.2473 308.4711 -12367.7427 -226.4049 455756.8841 5.7752 5.8195 SMD 1589300 -16.5039 -6.52678 -10.6123 0 -0 33.7979 PRESSURE: 1589300 -11265.3 -272.667 340.923 -272.667 -11693.9 134.264 342.157 122.087 -13357.3 GPRESSURE: 1589300 779.644 -0.182343 164.99 -173.286 500.6 53.1638 154.812 94.6058 -975.776 PRESSAVG: 1589300 769.517 -155.282 122.946 -155.282 459.811 148.959 121.201 138.174 -1211.53 GPRESSAVG: 1589300 769.618 -152.312 119.071 -143.239 456.984 152.182 114.189 132.37 -1202.77 ENERGY: 1589300 6380.7042 12290.0920 5043.0088 252.6493 -113554.3890 1295.7602 1.3146 0.0000 35131.8992 -53158.9607 307.8039 -88290.8599 -52975.0564 308.7817 -12105.5281 101.4895 455727.6644 5.9333 7.9449 SMD 1589400 -16.4857 -6.44058 -10.8706 0 -0 123.181 PRESSURE: 1589400 -11601.6 -337.523 361.51 -337.523 -11674.3 311.061 357.428 307.313 -13383 GPRESSURE: 1589400 525.149 -189.863 23.0808 -192.669 643.4 139.407 99.7017 438.687 -1096.26 PRESSAVG: 1589400 604.624 -161.285 246.627 -161.285 518.136 118.047 245.582 108.994 -1225.15 GPRESSAVG: 1589400 601.606 -152.251 251.272 -169.857 518.822 126.316 242.348 102.245 -1221.98 ENERGY: 1589400 6365.7783 12222.1870 5036.3550 245.8741 -113589.8480 1376.0118 1.2048 0.0000 35226.0179 -53116.4190 308.6285 -88342.4369 -52930.3671 308.7759 -12219.6395 24.0951 455713.0127 -34.1298 -33.8523 SMD 1589500 -16.1787 -6.46182 -10.7135 0 -0 68.2773 PRESSURE: 1589500 -11072.1 -344.272 42.6627 -344.272 -11566.9 290.061 41.1849 280.547 -13559.9 GPRESSURE: 1589500 640.08 -154.065 26.212 -111.911 515.472 315.713 -69.1389 360.487 -1471.46 PRESSAVG: 1589500 710.156 -135.074 98.2844 -135.074 485.809 120.171 91.0837 112.074 -1250.24 GPRESSAVG: 1589500 715.626 -141.171 99.7439 -136.247 487.666 117.479 97.3177 119.317 -1253.87 ENERGY: 1589500 6440.0861 12173.2583 5010.1363 241.5669 -113409.1813 1257.2738 1.8409 0.0000 35336.2375 -52948.7815 309.5941 -88285.0189 -52768.0806 309.7616 -12066.2640 -105.3016 455963.6315 -18.0912 -16.8595 SMD 1589600 -15.8017 -6.97567 -10.5705 0 -0 18.2211 PRESSURE: 1589600 -11494.4 -583.422 -83.5875 -583.422 -11781.4 233.511 -82.035 217.973 -13429.9 GPRESSURE: 1589600 544.554 -282.12 195.487 -312.845 594.154 247.84 -31.9947 267.015 -1452.01 PRESSAVG: 1589600 661.93 -119.604 51.2918 -119.604 611.943 128.684 52.0963 116.971 -1214 GPRESSAVG: 1589600 674.105 -121.737 46.148 -116.571 614.594 132.925 50.0893 112.783 -1214.73 ENERGY: 1589600 6439.7142 12199.8395 5022.6165 254.5660 -113617.6725 1247.2562 1.4826 0.0000 35415.7657 -53036.4316 310.2909 -88452.1974 -52855.1697 309.3820 -12235.2128 -104.4350 455470.6046 19.9591 24.6546 SMD 1589700 -15.5461 -6.85883 -10.2776 0 0 -83.8771 PRESSURE: 1589700 -11304.8 -412.893 56.1036 -412.893 -11402.6 -42.6974 49.7063 -65.8672 -13267.9 GPRESSURE: 1589700 751.368 -256.551 251.536 -221.313 1034.84 -67.1477 63.7762 15.4488 -1128.71 PRESSAVG: 1589700 573.468 -73.5616 98.0125 -73.5616 628.077 93.0676 94.3198 74.6163 -1132.73 GPRESSAVG: 1589700 565.835 -70.0936 98.3829 -79.5803 627.486 81.7391 85.1933 75.6143 -1128.7 ENERGY: 1589700 6411.6053 12207.6861 5058.9107 251.1176 -113314.6880 1273.7782 2.9097 0.0000 35175.6671 -52933.0133 308.1873 -88108.6804 -52758.6446 309.4258 -11991.7836 219.1663 456015.6074 22.9374 21.5412 SMD 1589800 -15.2433 -7.09993 -10.3121 0 0 -72.2235 PRESSURE: 1589800 -11598.7 -54.0534 304.461 -54.0534 -11709.2 235.119 303.421 220.281 -13528.7 GPRESSURE: 1589800 556.28 2.64105 127.01 60.3209 553.697 263.432 106.331 99.5834 -1170.82 PRESSAVG: 1589800 603.268 -126.894 71.081 -126.894 563.172 34.1517 67.8013 16.0182 -1199.78 GPRESSAVG: 1589800 594.956 -131.131 71.4613 -125.105 555.245 34.1909 78.3996 26.2246 -1195.82 ENERGY: 1589800 6376.8345 12154.0309 5031.1799 247.8899 -113240.5093 1135.7004 1.9992 0.0000 35355.0226 -52937.8519 309.7587 -88292.8745 -52756.8387 309.9642 -12278.8692 -20.2796 456174.8060 -11.1133 -15.2073 SMD 1589900 -15.4973 -6.72267 -10.2543 0 0 -92.6348 PRESSURE: 1589900 -11700.2 -21.4177 -35.6075 -21.4177 -12506.1 -118.286 -40.3838 -128.724 -13420.9 GPRESSURE: 1589900 620.059 -72.4548 52.4888 131.78 114.815 -256.531 125.056 -119.862 -1289.77 PRESSAVG: 1589900 617.839 32.83 82.4177 32.83 512.179 -10.4372 79.9135 -26.8417 -1151.91 GPRESSAVG: 1589900 619.517 34.3702 85.1768 29.8798 508.516 -7.95637 65.5901 -36.24 -1158.26 ENERGY: 1589900 6458.7839 12189.8197 5001.7462 260.0972 -113296.0120 1194.4212 1.7078 0.0000 35346.8426 -52842.5933 309.6871 -88189.4360 -52658.5324 310.1457 -12542.4016 -184.9658 455940.5426 -7.2989 -10.0772 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1590000 -15.6136 -6.78259 -10.5011 0 0 -7.27108 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1590000 -11615.1 -223.886 -325.589 -223.886 -11700.2 -130.448 -322.251 -131.047 -13970.9 GPRESSURE: 1590000 418.896 -126.975 -302.273 -237.209 412.786 -262.285 -99.3841 77.341 -1632.13 PRESSAVG: 1590000 724.073 -53.1756 62.9116 -53.1756 548.317 -7.52346 61.7595 -12.3632 -1222.23 GPRESSAVG: 1590000 729.044 -54.1954 65.1712 -59.3889 553.827 -5.57702 72.5802 -6.77372 -1223.85 TIMING: 1590000 CPU: 7581.32, 0.0228704/step Wall: 7581.32, 0.0228704/step, 36.0145 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590000 6314.9062 12313.9149 5001.9552 275.6914 -113059.9079 1042.0330 2.3190 0.0000 35272.7675 -52836.3206 309.0381 -88109.0881 -52647.7834 309.8561 -12428.7103 -266.8167 456760.3397 16.7202 19.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1590000 WRITING COORDINATES TO DCD FILE AT STEP 1590000 WRITING COORDINATES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART VELOCITIES SMD 1590100 -15.637 -6.91919 -10.5824 0 -0 20.6259 PRESSURE: 1590100 -11715.5 -24.3824 158.048 -24.3824 -11262.7 -222.596 159.583 -214.703 -13388.3 GPRESSURE: 1590100 418.256 -77.1239 56.7839 -12.4904 423.546 -35.8794 375.405 -70.1725 -1169.05 PRESSAVG: 1590100 709.149 -47.9476 63.6723 -47.9476 571.523 51.5672 66.2741 55.537 -1239.98 GPRESSAVG: 1590100 706.056 -54.8047 71.3735 -29.4524 567.749 58.1232 63.1941 58.7676 -1245.84 ENERGY: 1590100 6371.0535 12291.3983 5029.5636 262.3213 -113372.0392 1253.9817 2.0794 0.0000 35326.4035 -52835.2380 309.5080 -88161.6414 -52649.3413 309.9465 -12122.1991 -109.0819 456992.5581 13.5645 9.3219 SMD 1590200 -16.2022 -7.17712 -10.2289 0 0 -102.523 PRESSURE: 1590200 -11051.4 161.927 -111.692 161.927 -11541.5 91.8326 -114.948 100.74 -12755.7 GPRESSURE: 1590200 831.316 -96.348 8.51058 67.8485 346.546 236.687 -156.348 123.748 -793.728 PRESSAVG: 1590200 598.407 -82.5845 -15.0301 -82.5845 522.69 51.0027 -17.3404 59.2393 -1239.57 GPRESSAVG: 1590200 595.575 -78.656 -30.5749 -89.3657 523.756 37.4884 -14.157 53.7035 -1230.62 ENERGY: 1590200 6363.0998 12258.8195 5077.6492 244.0017 -113235.2897 1137.6351 1.7191 0.0000 35354.9740 -52797.3912 309.7583 -88152.3652 -52608.7143 310.5183 -11782.8436 128.0445 457212.9306 -39.4903 -37.0955 SMD 1590300 -16.2052 -7.21754 -10.248 0 0 -96.2295 PRESSURE: 1590300 -11419.2 -7.76587 -180.563 -7.76587 -11432.3 137.326 -182.754 143.533 -12974.5 GPRESSURE: 1590300 543.865 74.6202 62.3661 152.749 489.861 63.0047 -16.9706 184.504 -1152.03 PRESSAVG: 1590300 735.077 -132.511 0.0603057 -132.511 478.851 -91.4348 -2.38339 -84.1635 -1187.42 GPRESSAVG: 1590300 740.25 -134.161 5.27005 -141.343 484.478 -80.9606 -6.65013 -82.0016 -1194.44 ENERGY: 1590300 6424.0961 12138.3999 5111.2406 247.5442 -113623.1899 1400.9310 2.4006 0.0000 35390.1009 -52908.4766 310.0661 -88298.5775 -52724.8643 309.7151 -11941.9994 -39.4344 456737.2629 8.8355 10.0954 SMD 1590400 -15.9641 -6.85591 -10.7397 0 -0 74.2498 PRESSURE: 1590400 -11059.6 -217.411 135.138 -217.411 -11265.2 -210.409 125.324 -212.238 -13049.3 GPRESSURE: 1590400 816.29 -25.4573 248.169 -88.2502 754.832 -89.8889 140.466 -13.4727 -843.654 PRESSAVG: 1590400 693.143 -31.7433 13.7123 -31.7433 577.781 152.516 6.62693 155.179 -1259.72 GPRESSAVG: 1590400 692.357 -28.8697 10.1752 -24.2521 577.874 150.103 7.35789 160.622 -1250.78 ENERGY: 1590400 6511.8118 12177.3578 5084.8647 238.3208 -113288.0691 1168.2256 2.4554 0.0000 35062.1051 -53042.9281 307.1924 -88105.0332 -52856.3852 309.3548 -11791.3775 242.4895 456811.9553 3.7341 6.4824 SMD 1590500 -16.351 -6.8082 -10.9054 0 -0 131.468 PRESSURE: 1590500 -10897.2 -99.2601 -56.9936 -99.2601 -11173 233.029 -67.3366 230.262 -13238.7 GPRESSURE: 1590500 968.002 -169.735 -65.1267 -140.66 856.838 64.6661 -63.6981 106.445 -1199.97 PRESSAVG: 1590500 683.826 49.2408 131.557 49.2408 573.562 77.1093 120.384 74.2526 -1281.26 GPRESSAVG: 1590500 681.951 49.271 128.557 52.5858 583.901 67.2972 119.383 66.8672 -1281.21 ENERGY: 1590500 6209.4906 12132.7172 5091.2220 268.2916 -113393.2633 1199.2648 2.0806 0.0000 35333.3453 -53156.8512 309.5688 -88490.1966 -52958.6167 308.7438 -11769.6336 208.2893 457087.0885 -7.9559 -5.1193 SMD 1590600 -16.4657 -6.73705 -10.4767 0 0 -17.8286 PRESSURE: 1590600 -11643.2 153.68 457.959 153.68 -11751.9 108.068 454.3 108.097 -13394.3 GPRESSURE: 1590600 562.565 275.219 411.157 25.9333 483.152 21.0486 239.657 66.2001 -1176.87 PRESSAVG: 1590600 653.458 127.311 159.972 127.311 622.071 94.418 153.254 93.3605 -1250.49 GPRESSAVG: 1590600 652.405 123.801 165.87 124.696 620.577 92.531 162.287 99.1021 -1247.89 ENERGY: 1590600 6381.3251 12136.9483 5071.7812 251.1614 -113500.0447 1184.3253 1.7314 0.0000 35340.2205 -53132.5516 309.6290 -88472.7721 -52947.0403 308.3405 -12263.1355 -43.7168 456081.1678 8.3469 8.3653 SMD 1590700 -15.9229 -6.89805 -10.5978 0 -0 23.9008 PRESSURE: 1590700 -11477.5 -144.329 -150.812 -144.329 -12066.9 326.361 -163.793 331.666 -13760.2 GPRESSURE: 1590700 772.648 74.9338 -95.7585 -38.0158 326.022 173.864 -62.7668 35.687 -1420.93 PRESSAVG: 1590700 721.584 68.7124 20.2103 68.7124 457.289 55.5897 10.2321 57.5901 -1152.01 GPRESSAVG: 1590700 723.437 67.2312 28.6249 73.331 447.968 53.4031 6.47395 54.3227 -1151.3 ENERGY: 1590700 6389.0165 12184.7119 4985.3700 229.5708 -113272.2539 1040.1318 2.2402 0.0000 35302.2075 -53139.0053 309.2960 -88441.2128 -52952.1920 309.5295 -12434.8405 -107.4183 455669.7895 8.9536 6.7004 SMD 1590800 -15.5581 -7.46119 -10.7284 0 -0 68.9217 PRESSURE: 1590800 -11120.2 -13.6527 161.1 -13.6527 -11670.8 260.038 154.61 264.704 -13576.2 GPRESSURE: 1590800 809.321 46.908 140.135 242.966 693.415 -60.3741 224.288 181.964 -1220.79 PRESSAVG: 1590800 674.759 29.3025 71.7535 29.3025 527.506 117.535 63.4265 123.809 -1185.18 GPRESSAVG: 1590800 675.274 33.4496 61.5606 28.1273 528.563 123.163 68.3673 107.587 -1186.58 ENERGY: 1590800 6328.4516 12351.5532 5079.7191 241.5739 -113509.4821 1220.0207 1.9400 0.0000 35137.4002 -53148.8235 307.8520 -88286.2237 -52965.0047 309.2354 -12122.4193 93.9813 455388.9170 5.6966 5.7510 SMD 1590900 -16.2498 -7.18981 -10.648 0 -0 40.6311 PRESSURE: 1590900 -11741.4 -200.255 195.738 -200.255 -12506.8 241.771 192.311 238.451 -13887.1 GPRESSURE: 1590900 423.018 3.91835 105.593 50.5178 177.262 106.028 296.877 264.416 -1543.84 PRESSAVG: 1590900 750.011 82.1965 52.6494 82.1965 543.306 95.6742 47.3612 96.6662 -1244.15 GPRESSAVG: 1590900 745.845 92.804 50.9273 76.2589 543.244 97.5213 50.6745 121.987 -1246.17 ENERGY: 1590900 6459.4770 12165.5786 5084.2936 236.1752 -113312.2379 1025.8356 3.2016 0.0000 35144.6147 -53193.0616 307.9153 -88337.6763 -53010.1137 309.1854 -12711.7791 -314.5212 456326.9558 16.3880 14.3075 SMD 1591000 -16.5149 -7.16672 -10.591 0 -0 20.5117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1591000 -11875.9 122.642 75.6193 122.642 -12118.6 282.095 82.5427 281.842 -14001.1 GPRESSURE: 1591000 448.636 154.375 30.0175 210.358 402.437 165.691 24.9119 154.707 -1522.12 PRESSAVG: 1591000 696.027 16.5229 66.037 16.5229 624.023 32.6239 65.9456 31.7549 -1213.84 GPRESSAVG: 1591000 692.458 5.06505 74.9212 21.294 623.427 38.3898 58.6866 17.45 -1209.74 TIMING: 1591000 CPU: 7604.27, 0.0229493/step Wall: 7604.27, 0.0229493/step, 36.1324 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1591000 6336.2030 12170.5981 5075.4601 245.2751 -113425.5334 1135.2343 2.8252 0.0000 35252.7252 -53207.2124 308.8625 -88459.9375 -53013.9475 308.8645 -12665.2100 -223.6809 456149.0937 35.4049 35.3822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1591000 WRITING COORDINATES TO DCD FILE AT STEP 1591000 WRITING COORDINATES TO RESTART FILE AT STEP 1591000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1591000 FINISHED WRITING RESTART VELOCITIES SMD 1591100 -16.2877 -7.66941 -10.3884 0 0 -50.2289 PRESSURE: 1591100 -11984.2 16.5548 -36.2913 16.5548 -11534.1 -186.091 -19.1672 -191.407 -13425 GPRESSURE: 1591100 398.116 72.8275 -35.2316 283.339 644.96 -96.2022 56.8918 -44.783 -1329.67 PRESSAVG: 1591100 717.732 48.6129 82.2563 48.6129 609.585 22.0747 93.572 18.1312 -1311.67 GPRESSAVG: 1591100 724.8 42.6692 80.1626 46.2749 604.715 20.9786 102.691 14.6687 -1315.26 ENERGY: 1591100 6377.8461 12232.7435 5022.1720 239.7648 -113332.4469 1000.2901 4.1856 0.0000 35241.9988 -53213.4460 308.7685 -88455.4448 -53027.6556 309.1595 -12314.4337 -95.5305 456826.5078 5.2151 4.7518 SMD 1591200 -16.6991 -7.44522 -10.232 0 0 -104.92 PRESSURE: 1591200 -11510.3 125.32 123.299 125.32 -11453 72.8913 140.848 66.5898 -13900.7 GPRESSURE: 1591200 668.852 128.85 184.946 59.2641 619.504 -51.742 102.161 124.813 -1527.52 PRESSAVG: 1591200 612.606 19.6519 76.4886 19.6519 648.546 -78.1252 95.9397 -84.6513 -1278.55 GPRESSAVG: 1591200 614.49 14.5198 72.9594 23.4005 652.429 -80.544 88.6475 -80.3045 -1281.46 ENERGY: 1591200 6417.1378 12019.2205 5062.9065 250.6515 -113187.2192 991.1003 4.8262 0.0000 35276.2095 -53165.1666 309.0682 -88441.3762 -52985.3601 308.8208 -12288.0005 -79.7210 456812.4338 -5.8003 -4.8467 LDB: ============= START OF LOAD BALANCING ============== 7616.46 LDB: ============== END OF LOAD BALANCING =============== 7616.46 SMD 1591300 -15.9675 -7.09736 -10.6766 0 -0 49.188 PRESSURE: 1591300 -11819.9 255.176 -88.5917 255.176 -11367.6 103.694 -77.4485 86.6574 -13650.1 GPRESSURE: 1591300 431.003 267.443 39.3998 128.45 487.8 80.3296 62.798 -54.4247 -1523.3 PRESSAVG: 1591300 593.441 48.2683 124.407 48.2683 742.044 32.1799 139.483 21.6711 -1341.19 GPRESSAVG: 1591300 588.542 66.5592 130.944 35.4189 736.588 34.7598 135.001 26.7386 -1336.95 ENERGY: 1591300 6366.7248 12298.1345 5042.1602 240.9986 -113200.8072 1055.3320 4.6258 0.0000 35077.1675 -53115.6638 307.3243 -88192.8313 -52924.1562 308.6467 -12279.1922 -201.4975 457099.4605 -1.9029 -3.9413 LDB: ============= START OF LOAD BALANCING ============== 7618.75 LDB: TIME 7618.75 LOAD: AVG 1.49993 MAX 1.54612 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21873 LDB: TIME 7618.75 LOAD: AVG 1.49993 MAX 1.54612 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21873 LDB: ============== END OF LOAD BALANCING =============== 7618.75 SMD 1591400 -15.6424 -7.16326 -10.9215 0 -0 133.917 PRESSURE: 1591400 -12282.2 104.894 -49.1631 104.894 -11142.6 25.5836 -34.8412 2.67948 -13817.2 GPRESSURE: 1591400 20.4383 81.5451 25.86 -74.8902 643.043 -85.2038 11.709 -26.9638 -1686.24 PRESSAVG: 1591400 583.483 -13.7241 17.3003 -13.7241 784.29 -55.1227 30.9749 -77.3487 -1383.77 GPRESSAVG: 1591400 583.619 -13.5876 20.6813 -2.02467 787.725 -58.3488 34.8232 -76.1178 -1385.31 ENERGY: 1591400 6296.4621 12152.0646 5056.1435 231.7853 -113301.9978 1168.9182 4.8353 0.0000 35310.8595 -53080.9293 309.3718 -88391.7888 -52896.3375 308.1439 -12414.0344 -340.9187 457143.0210 -5.3336 -4.6541 SMD 1591500 -16.1557 -7.03438 -10.7474 0 -0 73.1084 PRESSURE: 1591500 -11825.9 219.904 310.741 219.904 -10785.9 35.0991 317.675 20.7822 -13251.3 GPRESSURE: 1591500 450.047 108.281 -15.598 205.295 1048.28 -5.0855 228.787 74.3371 -990.762 PRESSAVG: 1591500 562.235 104.823 -20.4848 104.823 755.144 -45.3661 -12.2454 -66.156 -1356.87 GPRESSAVG: 1591500 565.118 100.064 -27.0891 100.395 758.12 -41.3565 -17.9753 -69.8572 -1354.01 ENERGY: 1591500 6385.7246 12222.4584 5116.6441 259.5446 -112998.1212 1107.4127 2.7732 0.0000 34826.4044 -53077.1592 305.1273 -87903.5635 -52896.5789 307.8417 -11954.3730 169.1891 457424.9400 -13.1632 -10.2568 SMD 1591600 -16.2751 -6.90959 -10.5579 0 -0 6.91849 PRESSURE: 1591600 -11980.6 77.3361 22.3508 77.3361 -11406.4 24.3992 28.5186 12.0462 -13548.1 GPRESSURE: 1591600 475.33 84.8139 69.1754 -65.2026 340.907 -108.074 122.769 124.192 -1488.26 PRESSAVG: 1591600 626.378 55.5347 95.2406 55.5347 638.583 -27.4669 102.152 -38.9943 -1201.4 GPRESSAVG: 1591600 618.4 53.5606 101.998 53.0902 641.366 -38.8644 108.44 -31.9654 -1207.86 ENERGY: 1591600 6435.2592 12209.4328 5034.4496 256.4319 -113217.8340 1067.9359 2.5306 0.0000 35120.1828 -53091.6114 307.7012 -88211.7941 -52906.3345 308.1172 -12311.6969 -224.0083 457651.1645 21.1878 17.3019 SMD 1591700 -16.5275 -6.95178 -10.7178 0 -0 62.1066 PRESSURE: 1591700 -11062.7 -14.1122 -150.05 -14.1122 -11291.3 -63.9829 -154.887 -74.4521 -12519.6 GPRESSURE: 1591700 1225.39 -6.5023 47.6205 13.4411 944.515 12.5098 -4.999 5.62911 -508.135 PRESSAVG: 1591700 540.313 4.04725 85.6733 4.04725 747.738 55.3063 88.2259 44.8596 -1288.64 GPRESSAVG: 1591700 542.91 13.0104 80.9184 5.02598 747.144 58.1323 84.8029 47.0689 -1277.82 ENERGY: 1591700 6332.1780 12278.9599 5078.4623 232.5554 -113510.2307 1306.7689 1.7924 0.0000 35199.4015 -53080.1124 308.3953 -88279.5139 -52891.0940 308.9383 -11624.5394 553.9233 455870.5991 -0.1949 4.0779 SMD 1591800 -16.4834 -7.00721 -10.3092 0 0 -80.1756 PRESSURE: 1591800 -11806.2 191.568 151.245 191.568 -12102.3 -25.1708 149.87 -38.7797 -13597.9 GPRESSURE: 1591800 678.856 81.761 141.481 225.121 385.991 76.185 154.483 -20.0411 -1348.69 PRESSAVG: 1591800 543.792 87.1965 26.1634 87.1965 703.541 34.7143 22.2113 23.0233 -1213.63 GPRESSAVG: 1591800 548.489 84.3429 33.114 83.54 709.128 34.6122 13.9809 18.6978 -1220.67 ENERGY: 1591800 6311.8329 12382.6109 5100.7359 259.2488 -113210.8787 1014.7338 1.8301 0.0000 35155.0665 -52984.8198 308.0068 -88139.8863 -52801.4043 308.9652 -12502.1462 -94.6155 455761.3163 11.2330 12.3159 SMD 1591900 -16.3353 -7.26198 -10.2658 0 0 -95.5994 PRESSURE: 1591900 -11990.9 571.284 147.82 571.284 -11564.3 -115.187 154.222 -135.033 -13847.8 GPRESSURE: 1591900 511.482 294.992 -12.0205 319.084 567.579 43.9286 338.097 -53.9716 -1627.7 PRESSAVG: 1591900 580.818 101.273 50.7453 101.273 638.39 -5.79204 55.1804 -22.2883 -1189.83 GPRESSAVG: 1591900 578.336 100.28 32.1189 100.463 625.382 -0.548251 67.8388 -19.2918 -1189.47 ENERGY: 1591900 6379.5231 12403.3685 5048.4338 239.0435 -113249.8308 988.5572 2.8611 0.0000 35310.0704 -52877.9733 309.3649 -88188.0437 -52696.5610 310.0565 -12467.6670 -182.8808 456531.5054 9.7940 4.7495 SMD 1592000 -15.881 -7.22578 -10.2814 0 0 -90.5382 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1592000 -11438.2 390.798 -13.898 390.798 -11000.1 -106.447 -3.28449 -127.576 -12836.7 GPRESSURE: 1592000 723.14 238.171 28.1396 118.493 1115.83 -103.495 83.6198 21.0438 -821.08 PRESSAVG: 1592000 540.918 89.7688 -59.1613 89.7688 637.718 -52.1795 -50.2324 -71.8142 -1191.89 GPRESSAVG: 1592000 547.559 82.1919 -54.1306 99.9497 637.044 -48.0728 -56.3161 -84.7191 -1189.77 TIMING: 1592000 CPU: 7627.15, 0.0228806/step Wall: 7627.15, 0.0228806/step, 36.0178 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1592000 6397.3558 12345.5408 5024.5873 241.0060 -113145.5072 1086.3106 3.3279 0.0000 35110.9304 -52936.4483 307.6201 -88047.3788 -52756.8735 309.4098 -11758.3387 339.2979 456732.3145 -4.4193 -1.7208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1592000 WRITING COORDINATES TO DCD FILE AT STEP 1592000 WRITING COORDINATES TO RESTART FILE AT STEP 1592000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1592000 FINISHED WRITING RESTART VELOCITIES SMD 1592100 -16.3329 -7.03316 -10.7119 0 -0 58.6611 PRESSURE: 1592100 -11690.5 -267.853 -230.744 -267.853 -11970.4 -196.255 -228.985 -207.923 -13838.5 GPRESSURE: 1592100 149.788 -204.241 -177.812 -338.39 137.276 -97.1632 27.2015 -77.2089 -2011.95 PRESSAVG: 1592100 572.077 97.8036 105.81 97.8036 573.98 33.1703 111.773 14.2187 -1197.71 GPRESSAVG: 1592100 559.594 99.4252 107.73 97.8824 578.903 19.0354 117.003 17.0056 -1200.8 ENERGY: 1592100 6352.7851 12275.8204 5017.6275 250.7086 -113010.0373 871.3702 3.3028 0.0000 35223.5424 -53014.8803 308.6068 -88238.4227 -52826.7832 308.5682 -12499.8274 -574.9628 457865.7779 -17.2173 -20.7665 SMD 1592200 -16.4398 -6.57589 -10.9535 0 -0 142.274 PRESSURE: 1592200 -10967.4 -350.235 238.044 -350.235 -11475.9 -141.008 238.497 -160.33 -13537.6 GPRESSURE: 1592200 1025.08 -211.22 190.594 -6.50158 621.647 -18.034 321.819 -207.821 -1464.4 PRESSAVG: 1592200 690.256 40.3082 -23.4518 40.3082 553.028 -6.76336 -23.9688 -18.8587 -1181.74 GPRESSAVG: 1592200 694.62 46.3351 -25.1688 44.1886 551.191 10.87 -23.1466 -12.3094 -1183.13 ENERGY: 1592200 6287.8035 12226.2480 5041.1628 251.3185 -113214.9290 1131.4838 3.4452 0.0000 35245.6301 -53027.8371 308.8003 -88273.4672 -52842.9912 309.1757 -11993.6525 60.7766 457106.8358 20.5159 20.8927 SMD 1592300 -16.6648 -7.10885 -10.5582 0 -0 4.59972 PRESSURE: 1592300 -11253.2 -82.82 400.093 -82.82 -11192.9 75.8519 400.725 60.8708 -13425.2 GPRESSURE: 1592300 773.774 72.7377 336.514 152.435 883.755 -64.6394 351.53 -67.8879 -1157.86 PRESSAVG: 1592300 689.328 -3.65613 117.692 -3.65613 487.473 38.6632 118.41 22.9434 -1274.89 GPRESSAVG: 1592300 694.622 -6.66393 112.595 -11.1038 485.644 31.6321 126.191 26.6417 -1269.78 ENERGY: 1592300 6449.6284 12363.4601 5058.9351 245.7595 -113317.4466 1190.3867 2.1701 0.0000 35018.5936 -52988.5131 306.8111 -88007.1067 -52809.2936 309.2689 -11957.0784 166.5566 456202.9840 -32.6970 -29.8374 SMD 1592400 -16.7907 -7.09935 -10.3998 0 0 -50.7836 PRESSURE: 1592400 -11300.2 -113.854 49.9986 -113.854 -11804.1 -103.379 63.3803 -122.364 -13244.1 GPRESSURE: 1592400 826.404 -32.3305 102.628 -65.3479 519.307 -123.921 19.4024 -210.393 -1009.57 PRESSAVG: 1592400 648.167 -40.7323 48.2662 -40.7323 566.697 88.7933 56.9172 74.971 -1226.37 GPRESSAVG: 1592400 647.326 -36.8118 58.8108 -44.4121 571.561 92.909 50.0691 65.6337 -1228.54 ENERGY: 1592400 6403.1927 12275.4499 4968.2961 257.2823 -113609.2000 1245.6796 1.8407 0.0000 35449.4864 -53007.9724 310.5864 -88457.4588 -52814.0053 309.5952 -12116.1485 112.0482 457383.2411 -3.8341 -3.2162 SMD 1592500 -16.4498 -7.17225 -10.9678 0 -0 146.199 PRESSURE: 1592500 -11557.9 187.366 -335.306 187.366 -11733.3 32.8905 -329.921 3.78928 -13295.7 GPRESSURE: 1592500 383.375 151.812 -217.989 189.339 289.409 179.296 -163.777 -139.969 -1089.3 PRESSAVG: 1592500 627.699 131.192 34.7842 131.192 589.842 -30.4876 46.3906 -53.2633 -1208.35 GPRESSAVG: 1592500 630.663 132.584 43.2874 127.066 584.508 -40.4763 43.4989 -50.8569 -1213.56 ENERGY: 1592500 6346.1399 12251.3537 5104.3663 255.4889 -113139.1025 891.3911 2.4992 0.0000 35341.0850 -52946.7783 309.6366 -88287.8633 -52753.9910 309.9169 -12195.6107 -138.8399 457925.8679 3.0645 0.5351 SMD 1592600 -16.0435 -6.90714 -10.6794 0 -0 45.636 PRESSURE: 1592600 -11578.4 -88.6383 -222.004 -88.6383 -12064.8 92.8369 -226.457 69.9795 -13321.3 GPRESSURE: 1592600 685.685 -106.874 -411.125 -8.67828 430.751 164.907 -154.06 -52.2969 -1159.65 PRESSAVG: 1592600 608.023 64.3121 62.5366 64.3121 543.587 -14.9025 61.1642 -43.511 -1142.9 GPRESSAVG: 1592600 610.284 51.9624 52.112 69.8142 553.644 -5.27891 65.182 -48.4053 -1147.07 ENERGY: 1592600 6419.3317 12152.7010 5029.9982 249.6580 -113679.1435 1416.8047 2.4695 0.0000 35417.3760 -52990.8044 310.3050 -88408.1804 -52799.4985 309.2248 -12321.5208 -14.4048 455820.2906 2.9017 5.6180 SMD 1592700 -15.9862 -7.24256 -9.90971 0 0 -222.085 PRESSURE: 1592700 -11506.2 -106.239 -80.3981 -106.239 -10921.1 49.1332 -79.4184 33.7913 -12668.1 GPRESSURE: 1592700 553.443 -36.2853 -271.875 -204.37 1002.27 103.417 -24.591 -65.802 -728.819 PRESSAVG: 1592700 590.116 95.6276 -5.42594 95.6276 604.929 -4.41679 -4.64763 -26.0109 -1225.57 GPRESSAVG: 1592700 580.711 108.688 -6.54099 97.7757 606.847 -10.9317 -11.6737 -19.4401 -1217.92 ENERGY: 1592700 6279.0301 12161.0981 5045.0918 251.7634 -113529.9039 1382.1772 2.3375 0.0000 35314.6026 -53093.8032 309.4046 -88408.4058 -52910.4944 309.6772 -11698.4544 275.6308 455652.2556 -10.1743 -10.1194 SMD 1592800 -16.5003 -7.03025 -9.78383 0 0 -266.163 PRESSURE: 1592800 -11957.4 52.1998 64.0997 52.1998 -11090.9 -156.722 60.2639 -171.409 -12766.3 GPRESSURE: 1592800 218.968 -75.8317 112.329 -12.309 611.038 -127.042 178.083 -188.946 -970.194 PRESSAVG: 1592800 513.731 114.404 1.8222 114.404 553.373 11.1557 -0.920833 -0.646667 -1075.11 GPRESSAVG: 1592800 518.053 106.006 4.50836 117.305 546.472 11.9127 10.5251 -1.50815 -1073.74 ENERGY: 1592800 6302.9941 12246.8282 4988.8308 251.5287 -113361.8345 1019.8938 2.8654 0.0000 35423.8526 -53125.0409 310.3618 -88548.8935 -52938.3533 309.2567 -11938.2246 -46.7295 455900.0420 -2.6672 -3.0717 SMD 1592900 -16.7744 -6.79508 -10.6447 0 -0 32.5657 PRESSURE: 1592900 -12064.5 130.477 65.9813 130.477 -12563.4 -125.837 51.5465 -135.964 -13526.5 GPRESSURE: 1592900 335.428 -27.2604 190.697 114.464 -338.658 -72.1 64.9502 87.0766 -1411.27 PRESSAVG: 1592900 645.351 29.0442 43.4895 29.0442 422.556 -23.2733 35.6212 -38.2511 -1083.72 GPRESSAVG: 1592900 644.464 26.1559 40.0374 31.5233 428.436 -21.9934 35.7918 -35.6385 -1087.24 ENERGY: 1592900 6514.7071 12193.5511 5015.3857 243.5115 -113283.9810 1022.1708 2.9578 0.0000 35241.8295 -53049.8675 308.7670 -88291.6970 -52864.2491 309.0330 -12718.1044 -471.4986 456420.0353 -5.2724 -4.7814 SMD 1593000 -16.3239 -7.20393 -10.9009 0 -0 121.19 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1593000 -11922.7 217.262 280.784 217.262 -11958.7 126.03 269.14 114.034 -12697.7 GPRESSURE: 1593000 286.383 -40.5858 391.377 108.233 303.413 165.783 203.463 370.655 -737.914 PRESSAVG: 1593000 662.351 56.1496 63.1927 56.1496 389.047 -22.6823 51.1963 -35.0894 -961.446 GPRESSAVG: 1593000 665.347 52.848 60.3494 55.4046 388.897 -18.5977 49.9011 -36.8325 -965.7 TIMING: 1593000 CPU: 7649.94, 0.0227935/step Wall: 7649.94, 0.0227935/step, 35.8745 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1593000 6302.2562 12290.0500 5112.0239 242.5988 -113012.9568 937.4082 4.9721 0.0000 35101.6633 -53021.9843 307.5389 -88123.6475 -52832.7411 308.6484 -12192.9997 -49.3728 456246.7059 29.9840 29.5148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1593000 WRITING COORDINATES TO DCD FILE AT STEP 1593000 WRITING COORDINATES TO RESTART FILE AT STEP 1593000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1593000 FINISHED WRITING RESTART VELOCITIES SMD 1593100 -16.3434 -7.02328 -10.3296 0 0 -77.6037 PRESSURE: 1593100 -11605.2 349.927 -328.994 349.927 -11638.4 -297.684 -329.641 -322.237 -13456.2 GPRESSURE: 1593100 786.296 190.361 -63.057 383.608 795.321 -164.609 -122.506 -92.477 -1051.14 PRESSAVG: 1593100 643.469 70.7575 40.2095 70.7575 430.052 8.18414 36.0514 -11.6634 -1117.93 GPRESSAVG: 1593100 630.461 76.1219 35.7105 72.5602 434.183 10.2883 29.0151 -9.36603 -1111.35 ENERGY: 1593100 6365.6146 12388.5890 5023.3250 255.2434 -113524.5732 1251.8314 5.1569 0.0000 35179.6722 -53055.1407 308.2224 -88234.8129 -52875.7481 308.6037 -12233.2346 176.8259 454904.6015 -14.8020 -15.5673 SMD 1593200 -16.2303 -7.68261 -10.6496 0 -0 33.2149 PRESSURE: 1593200 -11234.8 188.841 406.48 188.841 -12301.7 -214.331 407.46 -232.044 -12767.1 GPRESSURE: 1593200 1122.77 218.376 293.754 103.593 477.976 -298.045 340.751 -146.088 -537.852 PRESSAVG: 1593200 741.27 174.377 94.3543 174.377 471.552 8.38735 94.9316 -14.085 -1190.4 GPRESSAVG: 1593200 741.947 176.119 95.9189 165.243 466.225 6.4627 103.415 -20.7307 -1191.37 ENERGY: 1593200 6397.5516 12264.8044 5062.8523 252.2235 -113584.9549 1319.9799 2.8987 0.0000 35118.1394 -53166.5051 307.6833 -88284.6446 -52987.5273 309.1013 -12101.2180 354.2988 456425.1101 7.4734 5.6011 SMD 1593300 -15.3399 -7.73426 -10.9193 0 -0 126.558 PRESSURE: 1593300 -11345.2 -104.889 19.4634 -104.889 -12596.6 89.9866 12.1095 81.7172 -13559.3 GPRESSURE: 1593300 581.849 -56.1138 -152.641 -19.719 -157.657 150.674 -11.6578 217.767 -1502.48 PRESSAVG: 1593300 740.091 154.974 63.5678 154.974 439.284 102.631 57.6466 91.3506 -1101.29 GPRESSAVG: 1593300 740.469 155.091 64.6928 163.482 447.656 96.9691 57.3927 93.095 -1102.12 ENERGY: 1593300 6488.0186 12278.9582 5030.7411 226.4614 -113653.8651 1341.9523 3.2583 0.0000 35222.4787 -53061.9967 308.5975 -88284.4754 -52876.7784 308.5963 -12500.3440 -359.4285 456651.6385 26.0299 28.6699 SMD 1593400 -14.9606 -6.91737 -10.4526 0 0 -35.9269 PRESSURE: 1593400 -10696.9 62.2223 89.0627 62.2223 -11241.4 113.249 91.5753 105.548 -13124.7 GPRESSURE: 1593400 1072.58 21.0869 -31.7987 -39.0743 929.681 -34.3762 106.233 125.61 -1018.57 PRESSAVG: 1593400 722.363 67.3646 64.875 67.3646 456.44 73.6542 63.3296 68.5716 -1245.82 GPRESSAVG: 1593400 722.839 67.8803 76.7739 68.1715 446.571 81.0916 54.553 73.9073 -1231 ENERGY: 1593400 6315.2148 12217.4571 4993.9643 236.9816 -113264.6967 1287.1811 2.3644 0.0000 35157.2989 -53054.2345 308.0264 -88211.5334 -52867.2335 308.3184 -11687.6587 327.8982 457111.3850 -22.3384 -20.5295 SMD 1593500 -15.7406 -7.33515 -10.505 0 0 -18.0769 PRESSURE: 1593500 -11547.9 493.922 262.891 493.922 -12205.1 353.389 269.183 328.372 -13451.5 GPRESSURE: 1593500 474.348 330.49 133.586 375.133 100.304 355.026 264.227 521.138 -1318.45 PRESSAVG: 1593500 770.137 99.4117 98.5029 99.4117 437.038 142.769 107.626 125.552 -1212.85 GPRESSAVG: 1593500 780.536 103.942 83.1332 87.6 441.168 142.247 113.183 124.507 -1228.8 ENERGY: 1593500 6414.1793 12145.4766 4981.0440 256.0059 -113421.1547 1218.3571 2.1155 0.0000 35319.4239 -53084.5523 309.4468 -88403.9762 -52898.1563 308.6330 -12401.4941 -247.9322 456726.6257 -1.8917 -2.3643 SMD 1593600 -16.3313 -6.94928 -10.4208 0 0 -47.6665 PRESSURE: 1593600 -11436.8 184.713 -78.6986 184.713 -11234.7 186.121 -75.5108 159.417 -13538 GPRESSURE: 1593600 781.824 -43.2262 -0.66225 75.7098 985.398 194.99 -13.8813 118.2 -1353.6 PRESSAVG: 1593600 724.732 68.9101 23.5363 68.9101 423.043 69.9524 26.4149 44.8279 -1164.89 GPRESSAVG: 1593600 719.761 70.1145 36.9256 73.1896 416.575 53.3547 28.5957 41.8519 -1162.55 ENERGY: 1593600 6426.4884 12202.4980 5010.1114 252.7481 -113459.5262 1335.6058 2.5056 0.0000 35183.4269 -53046.1421 308.2553 -88229.5690 -52868.5102 308.9493 -12069.8058 137.8732 455769.5537 -5.7058 -8.7373 SMD 1593700 -15.9596 -6.85425 -10.6962 0 -0 47.6783 PRESSURE: 1593700 -11703.1 53.5504 86.4924 53.5504 -11948 228.134 95.0473 214.623 -13185.5 GPRESSURE: 1593700 839.66 -22.0568 251.286 -73.7375 408.202 229.408 191.098 342.607 -1041.58 PRESSAVG: 1593700 755.091 57.6047 84.5607 57.6047 505.225 38.4892 92.2735 16.1657 -1218.96 GPRESSAVG: 1593700 757.778 49.6431 74.457 53.4918 504.941 47.0209 82.9771 18.9849 -1214.87 ENERGY: 1593700 6519.4233 12127.5732 5013.9843 271.6726 -113509.4256 1270.6222 2.4677 0.0000 35185.5379 -53118.1445 308.2738 -88303.6824 -52935.2475 309.4996 -12278.8611 68.7595 455086.9854 13.7862 15.9480 SMD 1593800 -15.5923 -7.19031 -10.6453 0 -0 29.6295 PRESSURE: 1593800 -11656.7 219.572 -307.937 219.572 -11689.7 381.282 -295.379 375.37 -13663.2 GPRESSURE: 1593800 825.601 -43.7511 -282.826 100.857 371.017 264.552 -98.085 237.912 -1160.67 PRESSAVG: 1593800 616.646 94.2309 35.8586 94.2309 502.655 121.818 46.3407 111.998 -1198.01 GPRESSAVG: 1593800 617.67 95.6775 43.9043 92.4875 504.316 116.03 44.3953 112.13 -1200.28 ENERGY: 1593800 6431.9695 12212.6360 5012.0192 256.0342 -113389.5589 1294.7202 1.7710 0.0000 35154.0806 -53026.3282 307.9982 -88180.4088 -52838.4816 309.3401 -12336.5451 11.9826 455752.6420 -26.2359 -26.0967 SMD 1593900 -15.6735 -7.24255 -10.4198 0 0 -49.0579 PRESSURE: 1593900 -11824.6 -12.0587 40.6959 -12.0587 -11384.6 -86.4459 47.5536 -91.504 -13926.2 GPRESSURE: 1593900 410.046 -157.851 -18.829 -173.912 329.291 -254.081 105.275 -125.723 -1575.74 PRESSAVG: 1593900 714.443 109.491 -40.7211 109.491 563.188 -14.0863 -32.6198 -17.8941 -1211.25 GPRESSAVG: 1593900 714.576 105.75 -32.0447 109.643 563.39 -10.6237 -36.3864 -23.794 -1216.35 ENERGY: 1593900 6361.6183 12330.5243 4999.9339 253.1508 -113229.7249 1089.1585 1.3568 0.0000 35205.4823 -52988.4999 308.4485 -88193.9822 -52806.4014 308.8548 -12378.4751 -278.8019 456435.1844 22.1259 20.5391 SMD 1594000 -15.5485 -7.19262 -10.3908 0 0 -59.4778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1594000 -11756 -56.2809 290.4 -56.2809 -11310.8 -82.9596 294.525 -90.2312 -12896.8 GPRESSURE: 1594000 309.664 -60.5272 148.015 -91.7719 504.243 -118.577 293.227 -186.154 -969.843 PRESSAVG: 1594000 627.583 -43.1717 206.773 -43.1717 506.446 -130.099 211.477 -133.802 -1179.19 GPRESSAVG: 1594000 626.559 -38.2353 193.176 -24.6395 502.989 -123.44 212.886 -124.031 -1177.42 TIMING: 1594000 CPU: 7672.81, 0.0228672/step Wall: 7672.81, 0.0228672/step, 35.984 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1594000 6397.8419 12207.3980 5010.5348 255.9832 -113119.5400 1085.4050 1.1512 0.0000 35189.1282 -52972.0978 308.3053 -88161.2260 -52789.4638 309.3115 -11987.8712 -51.9789 456051.0013 -15.0523 -15.9571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1594000 WRITING COORDINATES TO DCD FILE AT STEP 1594000 WRITING COORDINATES TO RESTART FILE AT STEP 1594000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1594000 FINISHED WRITING RESTART VELOCITIES SMD 1594100 -15.555 -7.28277 -10.7134 0 -0 52.2399 PRESSURE: 1594100 -11588.7 343.013 186.074 343.013 -11192 144.241 188.444 143.589 -13582.9 GPRESSURE: 1594100 653.836 228.514 103.192 96.1674 811.041 168.633 158.161 63.7195 -1505.67 PRESSAVG: 1594100 585.926 16.6875 112.12 16.6875 624.635 -20.0596 116.828 -24.9501 -1323.63 GPRESSAVG: 1594100 586.574 18.0776 116.189 4.95671 632.247 -22.3113 121.426 -35.5989 -1318.01 ENERGY: 1594100 6332.1599 12245.1086 4983.0493 253.6899 -113371.3210 1282.7065 0.5202 0.0000 35267.4775 -53006.6092 308.9917 -88274.0867 -52827.1897 309.2884 -12121.2033 -13.5961 456109.7741 -37.6911 -33.0641 SMD 1594200 -15.8926 -7.12799 -10.59 0 -0 9.04143 PRESSURE: 1594200 -12161.4 267.602 -168.973 267.602 -11150.9 -260.646 -163.809 -264.877 -13740.3 GPRESSURE: 1594200 273.273 197.097 -197.535 147.088 556.535 -107.145 -41.1271 -85.5113 -1723.35 PRESSAVG: 1594200 562.2 45.9578 -20.0978 45.9578 642.867 -16.8039 -15.5775 -18.6579 -1184.61 GPRESSAVG: 1594200 564.34 48.2094 -30.9077 39.9162 644.679 -19.9389 -4.00461 -8.68547 -1183.87 ENERGY: 1594200 6334.8198 12236.1363 5070.3816 267.8228 -113063.1308 935.3259 0.6824 0.0000 35259.6285 -52958.3333 308.9229 -88217.9619 -52777.5052 309.0121 -12350.8552 -297.8466 456800.9031 6.8179 8.3838 SMD 1594300 -15.9797 -7.3961 -10.8815 0 -0 109.949 PRESSURE: 1594300 -11994.7 -148.192 134.587 -148.192 -11180.7 2.98292 136.157 -6.26829 -13001 GPRESSURE: 1594300 524.492 68.9167 156.059 -64.8572 519.633 110.588 212.408 -125.265 -898.63 PRESSAVG: 1594300 508.995 30.66 161.286 30.66 684.295 -54.0985 162.44 -58.6128 -1227.12 GPRESSAVG: 1594300 513.781 23.0919 170.847 38.1619 671.741 -58.8314 163.782 -62.4476 -1227.55 ENERGY: 1594300 6252.8165 12301.2629 4983.4597 247.1211 -113448.4722 1323.3738 1.4855 0.0000 35386.3732 -52952.5794 310.0334 -88338.9526 -52760.5368 309.8418 -12058.8173 48.4983 456091.3609 -11.2768 -14.0089 SMD 1594400 -15.7366 -7.42086 -10.2432 0 0 -112.15 PRESSURE: 1594400 -11844.2 370.838 107.499 370.838 -11804 281.451 108.66 275.671 -13250.9 GPRESSURE: 1594400 440.269 489.514 160.891 468.606 451.313 81.1247 316.539 109.655 -1296.8 PRESSAVG: 1594400 582.349 66.0781 223.475 66.0781 586.3 11.8953 227.675 0.537407 -1198.5 GPRESSAVG: 1594400 569.445 76.6896 210.442 71.1654 584.308 19.222 224.232 -8.00234 -1196.78 ENERGY: 1594400 6403.2945 12159.3447 4972.6273 261.0634 -113245.6403 1161.2506 1.9125 0.0000 35306.4528 -52979.6945 309.3332 -88286.1473 -52795.5920 309.4720 -12299.7081 -135.0724 455785.7545 -9.9501 -14.3438 SMD 1594500 -15.6102 -7.69676 -9.99694 0 0 -198.035 PRESSURE: 1594500 -11927.9 -50.7956 -83.98 -50.7956 -11625.9 16.9108 -84.2821 2.50458 -14058.6 GPRESSURE: 1594500 215.508 247.992 123.444 347.265 582.008 41.4044 -107.331 -28.5758 -1716 PRESSAVG: 1594500 520.092 94.6364 76.1819 94.6364 571.72 26.6486 77.3581 12.5441 -1035.27 GPRESSAVG: 1594500 527.059 78.7065 85.7425 86.17 584.104 21.2984 76.224 17.2073 -1039.11 ENERGY: 1594500 6443.9372 12383.3648 5031.1098 232.8201 -113239.0069 1044.8355 1.7724 0.0000 35146.8646 -52954.3027 307.9350 -88101.1673 -52766.9177 309.5009 -12537.4778 -306.1624 456243.7512 18.8487 24.0187 SMD 1594600 -15.4917 -7.72888 -10.4328 0 0 -46.9615 PRESSURE: 1594600 -11198.6 -1.85368 238.078 -1.85368 -11006.6 130.862 239.536 121.064 -12817.7 GPRESSURE: 1594600 946.509 -2.45007 297.784 181.804 1040.19 74.5243 379.174 100.709 -851.188 PRESSAVG: 1594600 475.606 81.6246 117.585 81.6246 604.552 15.0102 115.424 -0.264274 -1197.06 GPRESSAVG: 1594600 478.218 102.099 105.139 79.7421 596.132 19.3945 113.536 -1.71911 -1200.52 ENERGY: 1594600 6335.6161 12236.0760 5102.3219 250.6983 -113387.5483 1338.9038 0.9291 0.0000 35174.6637 -52948.3393 308.1785 -88123.0030 -52765.1454 308.9887 -11674.3119 378.5024 455073.6465 -38.9691 -42.0553 SMD 1594700 -15.501 -7.30805 -11.1467 0 -0 200.701 PRESSURE: 1594700 -11969 -98.1309 39.146 -98.1309 -11916 26.9504 30.7254 22.277 -12937.8 GPRESSURE: 1594700 436.978 3.0617 -74.3592 127.317 216.174 105.325 103.203 79.5683 -1301.04 PRESSAVG: 1594700 602.57 26.1593 156.519 26.1593 557.064 -43.5934 153.867 -49.8509 -1184.73 GPRESSAVG: 1594700 597.028 12.435 156.98 19.8915 562.209 -42.4171 149.468 -38.6439 -1184.14 ENERGY: 1594700 6377.2357 12259.3020 5141.8563 236.6430 -113304.4580 1178.6289 1.0731 0.0000 35181.7890 -52927.9301 308.2410 -88109.7190 -52738.1278 308.3366 -12274.2463 -215.9630 456161.0262 -8.3656 -8.2994 SMD 1594800 -16.0074 -6.73538 -11.0355 0 -0 161.711 PRESSURE: 1594800 -11525.1 -308.773 320.356 -308.773 -11538.7 16.2731 301.363 21.1541 -12555.2 GPRESSURE: 1594800 704.658 -24.5202 90.4697 -126.727 521.123 -81.2645 69.032 63.0283 -725.119 PRESSAVG: 1594800 450.593 -32.7757 81.0988 -32.7757 607.477 -48.7635 65.5972 -47.0867 -1065.86 GPRESSAVG: 1594800 457.846 -26.2743 87.5918 -23.1394 603.392 -50.7553 66.4992 -47.9789 -1063.69 ENERGY: 1594800 6304.6356 12289.5115 5010.1201 239.6806 -113209.3448 1275.0274 2.8198 0.0000 35232.6463 -52854.9034 308.6865 -88087.5497 -52674.9184 310.0264 -11873.0204 166.8873 456362.6712 -2.5963 -0.8160 SMD 1594900 -16.4735 -6.75602 -10.7187 0 -0 51.3191 PRESSURE: 1594900 -12605.7 310.589 201.086 310.589 -11675 104.136 188.719 110.893 -13211.6 GPRESSURE: 1594900 92.82 227.343 15.1857 56.9049 342.407 57.7246 61.9915 17.9569 -1190.5 PRESSAVG: 1594900 493.768 -28.1971 115.967 -28.1971 658.481 25.0699 100.165 28.253 -1159.49 GPRESSAVG: 1594900 500.415 -30.3805 121.078 -31.0253 656.494 27.9505 96.1748 13.2464 -1156.3 ENERGY: 1594900 6431.0841 12165.9989 5002.6440 237.9618 -113250.9675 1000.0772 2.5651 0.0000 35632.2372 -52778.3991 312.1875 -88410.6363 -52588.0525 310.2908 -12497.4124 -251.7564 456274.3362 -2.4132 0.2016 SMD 1595000 -16.1727 -6.89457 -10.6697 0 -0 33.9519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1595000 -11949.6 352.28 25.7414 352.28 -11367.5 -76.1887 11.1314 -81.52 -13101 GPRESSURE: 1595000 570.776 222.861 -132.231 210.983 695.317 114.859 -136.505 96.2512 -773.697 PRESSAVG: 1595000 484.694 12.6456 52.9485 12.6456 526.077 47.5064 41.2859 46.5556 -1003.86 GPRESSAVG: 1595000 471.66 6.22763 52.8197 12.1458 539.722 38.4963 51.5921 53.9411 -1005.85 TIMING: 1595000 CPU: 7695.66, 0.0228492/step Wall: 7695.66, 0.0228492/step, 35.9494 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1595000 6461.8255 12244.6315 5004.7396 264.3422 -113130.3237 1155.6600 5.7425 0.0000 35218.2355 -52775.1469 308.5603 -87993.3825 -52584.7896 310.1349 -12139.3881 164.1316 456151.3354 2.3051 1.8446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1595000 WRITING COORDINATES TO DCD FILE AT STEP 1595000 WRITING COORDINATES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART VELOCITIES SMD 1595100 -15.7011 -7.20632 -11.1532 0 -0 201.549 PRESSURE: 1595100 -12209.2 192.514 -50.5149 192.514 -11983.3 96.6145 -63.6204 98.7449 -13721 GPRESSURE: 1595100 194.975 189.293 34.4198 75.1038 94.3598 73.3684 145.435 227.638 -1561.48 PRESSAVG: 1595100 521.184 -23.2517 160.244 -23.2517 499.559 1.72477 145.137 2.62976 -1046.89 GPRESSAVG: 1595100 522.328 -15.1093 159.492 -31.6481 496.21 6.45901 137.161 0.497645 -1046.16 ENERGY: 1595100 6412.7660 12337.0862 5051.2340 247.2490 -112941.1192 953.7755 4.2651 0.0000 35108.7270 -52826.0165 307.6008 -87934.7435 -52649.0286 310.2489 -12637.8404 -424.0469 456923.1978 -8.7156 -9.2070 SMD 1595200 -15.617 -7.02362 -10.9388 0 -0 126.715 PRESSURE: 1595200 -11188.6 -136.434 271.33 -136.434 -11695.7 -268.157 259.835 -278.343 -12469.8 GPRESSURE: 1595200 1074.97 -83.3375 344.729 10.4272 946.993 -203.968 187.36 -230.689 -331.731 PRESSAVG: 1595200 522.128 -42.1554 84.87 -42.1554 509.918 -6.49937 72.566 -13.6583 -980.467 GPRESSAVG: 1595200 527.101 -42.9637 78.0203 -32.8871 503.814 0.60069 73.3706 -10.6102 -989.239 ENERGY: 1595200 6435.5057 12226.0654 5039.4061 237.9371 -113384.0963 1365.8400 4.2932 0.0000 35327.0284 -52748.0203 309.5135 -88075.0487 -52566.5218 310.4907 -11784.6874 563.4122 455247.0495 17.1932 13.8919 LDB: ============= START OF LOAD BALANCING ============== 7707.9 LDB: ============== END OF LOAD BALANCING =============== 7707.9 SMD 1595300 -15.8162 -7.07686 -10.6194 0 -0 15.4334 PRESSURE: 1595300 -11682.5 144.175 531.408 144.175 -12017.4 -402.162 525.342 -410.066 -13497.6 GPRESSURE: 1595300 486.783 184.694 268.27 196.782 80.9951 -319.456 387.271 -280.048 -1557.08 PRESSAVG: 1595300 556.482 2.9415 95.9943 2.9415 483.991 -61.5437 86.5704 -70.6174 -1098.37 GPRESSAVG: 1595300 547.394 0.273898 97.2986 6.36158 490.228 -59.8531 84.8731 -71.2289 -1094.33 ENERGY: 1595300 6413.9177 12347.2693 5050.4885 256.6602 -113324.0191 1122.3077 3.8994 0.0000 35355.9127 -52773.5636 309.7665 -88129.4764 -52588.8326 310.7794 -12399.1517 -329.7678 455852.5706 -19.3005 -18.9020 LDB: ============= START OF LOAD BALANCING ============== 7710.21 LDB: TIME 7710.21 LOAD: AVG 1.51217 MAX 1.59306 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23002 LDB: TIME 7710.21 LOAD: AVG 1.51217 MAX 1.58632 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23002 LDB: ============== END OF LOAD BALANCING =============== 7710.22 SMD 1595400 -15.776 -7.04061 -10.5359 0 0 -13.9191 PRESSURE: 1595400 -11426.7 126.374 219.673 126.374 -11744.4 -503.635 210.729 -516.758 -12966.7 GPRESSURE: 1595400 976.008 327.434 80.0801 168.582 445.407 -286.67 -38.678 -315.96 -963.286 PRESSAVG: 1595400 517.516 -47.7871 184.385 -47.7871 594.698 -0.0784751 182.341 -13.9962 -1077.17 GPRESSAVG: 1595400 526.637 -45.4777 187.977 -44.2898 591.399 -11.467 179.697 -12.3529 -1086.73 ENERGY: 1595400 6264.0900 12335.0841 5084.9343 258.6094 -113328.8524 1192.8248 3.5573 0.0000 35494.1276 -52695.6249 310.9775 -88189.7525 -52508.3150 311.0307 -12045.9307 152.7097 454733.6179 11.6812 10.4357 SMD 1595500 -16.3162 -7.19937 -10.8382 0 -0 90.7398 PRESSURE: 1595500 -11622.6 -583.529 73.9477 -583.529 -10959.9 0.983718 62.9992 -12.6064 -13175.2 GPRESSURE: 1595500 559.465 -101.222 -17.2048 -87.0555 802.099 50.0222 35.4898 114.899 -989.492 PRESSAVG: 1595500 536.905 41.2541 102.687 41.2541 665.284 -8.74715 91.5888 -23.5354 -1196.83 GPRESSAVG: 1595500 530.398 48.9665 103.024 38.9606 663.374 -3.14167 91.9921 -26.829 -1193.1 ENERGY: 1595500 6302.1770 12392.7985 5055.2698 254.2961 -113234.1972 1082.1316 3.5284 0.0000 35426.9105 -52717.0853 310.3886 -88143.9958 -52532.6137 310.3206 -11919.2435 124.0242 455060.7232 1.7879 0.2239 SMD 1595600 -16.7069 -6.77098 -11.0996 0 -0 181.185 PRESSURE: 1595600 -11531.6 -422.246 282.703 -422.246 -11208.3 -47.8638 275.422 -50.3271 -12989.1 GPRESSURE: 1595600 663.355 -99.4403 190.617 -20.5448 533.407 -116.061 97.8118 10.095 -890.785 PRESSAVG: 1595600 615.882 -34.8525 253.373 -34.8525 565.959 54.0694 244.475 44.317 -1178.82 GPRESSAVG: 1595600 619.319 -48.4682 247.559 -46.4452 558.333 53.1439 249.792 48.1427 -1168.82 ENERGY: 1595600 6356.6737 12260.5422 5079.9246 245.3121 -113300.0306 1235.0727 2.7331 0.0000 35462.7235 -52657.0488 310.7023 -88119.7723 -52467.9652 310.5913 -11909.6510 101.9923 454882.6084 1.0078 2.9435 SMD 1595700 -16.694 -7.21827 -10.8528 0 -0 95.127 PRESSURE: 1595700 -10985.3 -27.5866 229.743 -27.5866 -11366.2 161.966 223.04 172.276 -13166.3 GPRESSURE: 1595700 1105.77 202.593 -2.35693 -41.1807 826.737 108.596 104.246 51.0644 -1140.78 PRESSAVG: 1595700 661.873 5.52116 155.766 5.52116 585.384 0.434958 149.398 5.77956 -1179.3 GPRESSAVG: 1595700 662.415 -3.40159 161.537 20.2147 595.048 2.03274 139.882 -3.06796 -1172.49 ENERGY: 1595700 6360.6328 12274.3838 5012.4290 265.5334 -113350.0539 1272.4228 2.6486 0.0000 35563.8362 -52598.1673 311.5882 -88162.0035 -52408.3142 311.1920 -11839.2785 263.9101 453785.0240 22.6519 28.3255 SMD 1595800 -16.5508 -7.28713 -10.529 0 0 -17.7011 PRESSURE: 1595800 -11546.4 -7.38823 169.78 -7.38823 -11822.2 23.562 165.763 23.3798 -14085.1 GPRESSURE: 1595800 600.961 66.7229 114.282 81.2523 473.233 161.619 98.1008 190.163 -1883.44 PRESSAVG: 1595800 731.806 -129.89 110.803 -129.89 514.798 37.4524 108.928 41.4602 -1241.15 GPRESSAVG: 1595800 733.1 -123.368 109.967 -133.599 520.242 33.3563 111.769 51.733 -1256.51 ENERGY: 1595800 6381.0875 12258.7160 5030.2822 279.2896 -113043.7996 1057.9253 2.9210 0.0000 35499.3238 -52534.2542 311.0230 -88033.5780 -52345.8689 311.2418 -12484.5470 -269.7480 455022.7256 1.8164 -1.0572 SMD 1595900 -16.0947 -7.24542 -10.8047 0 -0 77.7227 PRESSURE: 1595900 -11635.9 -126.233 226.336 -126.233 -11399.7 308.779 219.855 312.265 -13170.3 GPRESSURE: 1595900 741.531 24.4277 117.157 -29.0149 753.108 130.648 45.8656 182.909 -1085.45 PRESSAVG: 1595900 692.534 -115.344 138.849 -115.344 499.995 -49.7306 135.45 -49.0064 -1209.92 GPRESSAVG: 1595900 684.416 -119.2 139.752 -121.424 493.792 -42.94 143.88 -51.1974 -1201.53 ENERGY: 1595900 6382.7225 12348.2879 5031.5368 258.5052 -113239.8966 1336.1842 2.1786 0.0000 35305.0829 -52575.3984 309.3212 -87880.4813 -52389.3540 310.7786 -12068.6488 136.3974 456511.5036 -5.7978 -7.7739 SMD 1596000 -16.1568 -7.13282 -11.0232 0 -0 153.265 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1596000 -11897.8 -84.0202 78.7518 -84.0202 -11740.3 20.5346 71.2182 30.1207 -13171.5 GPRESSURE: 1596000 334.608 -138.484 20.1601 -95.7892 260.244 14.8 1.72929 46.2887 -1383.54 PRESSAVG: 1596000 596.401 -121.794 141.689 -121.794 493.084 40.9388 133.047 50.0066 -1086.76 GPRESSAVG: 1596000 599.032 -116.698 140.304 -120.345 494.285 30.3514 132.024 50.2415 -1092.22 TIMING: 1596000 CPU: 7718.74, 0.0230831/step Wall: 7718.74, 0.0230831/step, 36.3111 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1596000 6454.9447 12307.7239 5024.3220 244.6800 -112859.1460 1005.5771 3.8949 0.0000 35408.3843 -52409.6192 310.2262 -87818.0034 -52228.6799 311.4992 -12269.8761 -262.8953 456953.9199 0.9092 0.3642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1596000 WRITING COORDINATES TO DCD FILE AT STEP 1596000 WRITING COORDINATES TO RESTART FILE AT STEP 1596000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1596000 FINISHED WRITING RESTART VELOCITIES SMD 1596100 -16.5423 -7.13128 -10.9416 0 -0 124.564 PRESSURE: 1596100 -11658 -134.119 347.556 -134.119 -12756.3 88.3021 347.14 89.7636 -13949.8 GPRESSURE: 1596100 412.816 -129.455 160.733 -182.039 -402.272 121.747 309.115 -121.913 -1842.15 PRESSAVG: 1596100 791.311 -21.4557 134.509 -21.4557 432.92 8.60551 129.109 14.9829 -1167.77 GPRESSAVG: 1596100 785.444 -12.7659 142.756 -20.6687 432.415 23.1811 129.996 11.0548 -1163.07 ENERGY: 1596100 6343.6327 12387.2790 5087.8245 237.1043 -112941.3858 875.3006 4.6288 0.0000 35572.3864 -52433.2295 311.6631 -88005.6159 -52231.4744 311.5602 -12788.0507 -610.5346 455977.4207 18.8203 18.2639 SMD 1596200 -15.9077 -6.98083 -11.1446 0 -0 194.748 PRESSURE: 1596200 -10745 -45.5015 -299.137 -45.5015 -10892 278.633 -299.441 280.147 -13061.4 GPRESSURE: 1596200 1392.53 -47.7633 -203.649 -272.148 1051.17 159.121 -318.356 119.549 -805.078 PRESSAVG: 1596200 720.131 -54.2669 72.1594 -54.2669 335.57 85.5161 72.3571 87.5718 -1211.47 GPRESSAVG: 1596200 725.65 -62.7967 64.3435 -53.2642 342.764 81.3769 68.8927 92.4261 -1220.02 ENERGY: 1596200 6312.8940 12239.8521 5111.0667 271.1924 -113156.6288 1175.5719 4.1472 0.0000 35545.3763 -52496.5282 311.4265 -88041.9045 -52309.3594 311.1830 -11566.0959 546.2074 455640.9552 -51.9219 -50.5357 SMD 1596300 -15.5814 -7.21609 -11.0293 0 -0 154.348 PRESSURE: 1596300 -12106.5 30.2461 -97.6142 30.2461 -11935.5 607.047 -96.2846 603.853 -14142.1 GPRESSURE: 1596300 108.543 -105.179 -116.136 -78.4148 118.651 328.173 -25.7526 319 -2060.38 PRESSAVG: 1596300 678.969 -50.8183 108.827 -50.8183 563.668 17.3995 110.367 19.5898 -1260.9 GPRESSAVG: 1596300 688.199 -44.3026 110.846 -54.9362 557.775 22.5102 112.096 8.29382 -1258.33 ENERGY: 1596300 6468.5309 12242.2210 4987.8263 251.1425 -113157.7320 973.0709 3.3081 0.0000 35710.1977 -52521.4347 312.8705 -88231.6323 -52335.0490 311.4919 -12728.0609 -611.0622 456345.6918 -6.0866 -4.1179 SMD 1596400 -16.3083 -7.48527 -10.4904 0 0 -33.2204 PRESSURE: 1596400 -11603.8 -131.851 -148.992 -131.851 -11718.5 125.73 -157.838 123.396 -13114.9 GPRESSURE: 1596400 536.748 122.55 -50.4091 -63.8453 732.336 43.7546 -48.1328 81.9858 -945.786 PRESSAVG: 1596400 572.689 19.5422 118.318 19.5422 588.714 124.486 114.902 119.516 -1129.04 GPRESSAVG: 1596400 566.994 11.8816 120.936 22.9528 587.849 112.551 110.354 123.055 -1120.76 ENERGY: 1596400 6344.1692 12282.2463 5031.2091 257.8296 -113165.8820 1095.0557 2.4833 0.0000 35616.4642 -52536.4246 312.0493 -88152.8888 -52347.2965 311.4708 -12145.7284 107.7661 455713.6884 10.7866 11.3615 SMD 1596500 -16.1778 -7.38974 -10.5337 0 0 -18.5325 PRESSURE: 1596500 -11637.7 -386.735 171.556 -386.735 -11468.6 -526.707 170.714 -535.133 -13330.1 GPRESSURE: 1596500 509.477 -183.832 163.991 -135.332 542.41 -365.088 213.452 -403.197 -1154.24 PRESSAVG: 1596500 622.876 19.0454 174.852 19.0454 517.032 10.5723 170.94 6.66113 -1083.45 GPRESSAVG: 1596500 622.952 25.865 161.76 18.0798 515.886 14.4237 171.354 14.4671 -1079.62 ENERGY: 1596500 6399.4584 12384.3240 5072.5270 254.8680 -113403.4066 1274.6168 2.9043 0.0000 35494.6459 -52520.0621 310.9820 -88014.7080 -52332.3067 311.4858 -12145.4986 -34.1173 455781.7380 18.8207 19.7385 SMD 1596600 -15.6219 -7.45918 -10.8903 0 -0 105.01 PRESSURE: 1596600 -11735.6 -171.171 143.398 -171.171 -11313.8 -21.903 135.305 -34.0909 -13331.7 GPRESSURE: 1596600 518.093 -1.90513 236.565 240.337 538.831 83.8498 167.135 13.1522 -1159.95 PRESSAVG: 1596600 428.436 2.34766 211.553 2.34766 643.268 -32.056 206.219 -42.8183 -1123.69 GPRESSAVG: 1596600 429.587 -1.62954 231.936 -1.33167 647.868 -31.2766 196.983 -48.7745 -1134.94 ENERGY: 1596600 6419.0302 12295.5142 5043.9258 243.8580 -113234.2225 1116.6327 1.7187 0.0000 35618.0091 -52495.5338 312.0628 -88113.5429 -52306.0522 311.7482 -12127.0578 -34.3408 456380.9352 -17.3296 -19.1613 SMD 1596700 -15.9715 -6.94404 -10.6198 0 -0 10.7157 PRESSURE: 1596700 -12119.3 17.6729 315.09 17.6729 -10907.6 -72.1281 315.567 -87.6681 -13266.6 GPRESSURE: 1596700 231.665 181.623 425.854 28.3743 1263.78 166.858 172.168 -102.259 -1048.08 PRESSAVG: 1596700 602.053 31.7119 96.5253 31.7119 625.875 -85.854 94.1672 -100.127 -1202.17 GPRESSAVG: 1596700 594.546 37.338 93.1116 37.3712 621.271 -82.8489 108.793 -91.9658 -1199.3 ENERGY: 1596700 6455.3552 12328.0083 5033.0548 234.5816 -113463.2197 1324.2574 2.0905 0.0000 35551.7006 -52534.1712 311.4819 -88085.8718 -52352.1910 311.9363 -12097.8405 149.1217 455869.9916 8.5866 5.5047 SMD 1596800 -16.4958 -7.12553 -10.4013 0 0 -65.5662 PRESSURE: 1596800 -11653.6 -438.928 271.47 -438.928 -11997.6 -156.49 276.017 -185.654 -12951 GPRESSURE: 1596800 472.392 -148.965 55.5658 -245.836 201.233 -194.59 144.712 -61.5084 -859.756 PRESSAVG: 1596800 632.238 63.8058 141.169 63.8058 591.271 -74.9808 144.648 -96.221 -1211.68 GPRESSAVG: 1596800 632.073 62.419 139.264 70.2563 596.127 -85.139 138.256 -97.6259 -1211.78 ENERGY: 1596800 6334.1893 12488.5324 5059.7169 285.9982 -113245.5973 1015.6862 3.4124 0.0000 35485.1127 -52572.9493 310.8985 -88058.0619 -52381.0406 312.2464 -12200.7550 -62.0435 455240.2924 3.9432 5.4722 SMD 1596900 -16.3332 -7.11098 -10.4219 0 0 -58.7435 PRESSURE: 1596900 -11505.2 -244.176 492.679 -244.176 -11767.9 -136.514 490.529 -161.568 -13428.2 GPRESSURE: 1596900 645.78 57.1562 260.602 228.655 258.021 -98.124 201.075 -100.094 -1076.3 PRESSAVG: 1596900 650.124 -31.6892 208.894 -31.6892 439.801 11.3346 211.192 -17.0392 -1175.97 GPRESSAVG: 1596900 657.111 -31.111 206.617 -38.1693 437.72 20.1305 209.065 -35.4868 -1175.01 ENERGY: 1596900 6396.1278 12372.2811 5028.1637 236.1580 -113059.1211 1003.7349 5.1987 0.0000 35424.1691 -52593.2877 310.3645 -88017.4568 -52405.0188 311.3543 -12233.7476 -57.4999 454986.2697 -28.6811 -26.7272 SMD 1597000 -16.0342 -6.88435 -10.7209 0 -0 44.79 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1597000 -11651.9 -586.941 170.756 -586.941 -11760.6 185.602 173.464 171.884 -13833.1 GPRESSURE: 1597000 497.545 -340.188 93.2927 -227.734 632.131 261.037 -88.4732 22.0908 -1426.81 PRESSAVG: 1597000 661.297 -48.1485 210.302 -48.1485 477.051 -77.3388 211.81 -96.5109 -1130.78 GPRESSAVG: 1597000 656.184 -52.799 207.508 -47.7464 478.818 -80.2255 221.808 -86.9099 -1123.1 TIMING: 1597000 CPU: 7741.66, 0.0229217/step Wall: 7741.66, 0.0229217/step, 36.0507 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1597000 6362.7180 12310.5406 5028.8110 240.1092 -113214.4513 1195.9571 2.9219 0.0000 35447.5417 -52625.8518 310.5693 -88073.3935 -52437.0212 310.4869 -12415.1917 -99.0465 455924.8785 2.5242 3.9668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1597000 WRITING COORDINATES TO DCD FILE AT STEP 1597000 WRITING COORDINATES TO RESTART FILE AT STEP 1597000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1597000 FINISHED WRITING RESTART VELOCITIES SMD 1597100 -16.0517 -7.53178 -10.6437 0 -0 17.5986 PRESSURE: 1597100 -11964 -341.303 449.832 -341.303 -12146.3 -29.526 450.937 -41.01 -13259.5 GPRESSURE: 1597100 307.244 -148.844 347.535 -213.796 406.573 108.256 144.761 -82.7429 -1227.88 PRESSAVG: 1597100 614.424 -139.606 173.431 -139.606 679.218 -31.8247 174.366 -44.1364 -1248.8 GPRESSAVG: 1597100 611.419 -142.23 175.068 -143.19 682.987 -26.3519 171.49 -40.2051 -1259.4 ENERGY: 1597100 6421.6187 12448.7944 5082.2418 255.4855 -113404.6912 1310.2959 2.6264 0.0000 35236.8405 -52646.7880 308.7233 -87883.6284 -52459.5425 310.0971 -12456.5773 -171.3547 456099.5470 14.9463 11.6697 SMD 1597200 -15.308 -7.69941 -10.7715 0 -0 61.661 PRESSURE: 1597200 -12109.8 -244.719 215.705 -244.719 -11711.6 -246.176 223.808 -258.222 -13801.2 GPRESSURE: 1597200 227.172 -41.2153 157.013 -40.5825 319.374 -242.952 264.675 -202.271 -1667.38 PRESSAVG: 1597200 674.651 -24.042 206.605 -24.042 682.392 -23.5813 210.17 -33.1009 -1256.34 GPRESSAVG: 1597200 678.707 -24.7613 209.968 -22.7543 668.986 -17.4922 208.541 -31.856 -1250.85 ENERGY: 1597200 6281.3689 12415.3453 5057.0120 241.9138 -113058.2285 1022.7026 2.8525 0.0000 35424.5804 -52612.4530 310.3681 -88037.0334 -52416.6254 310.1251 -12540.8791 -373.6117 456091.8381 33.5668 32.2821 SMD 1597300 -15.1741 -7.59475 -11.0742 0 -0 166.476 PRESSURE: 1597300 -11532.5 -51.4897 142.456 -51.4897 -11727.6 611.522 141.989 601.327 -13960.6 GPRESSURE: 1597300 567.768 158.513 274.042 99.3093 392.369 592.379 83.3535 373.426 -1764.02 PRESSAVG: 1597300 696.258 64.355 146.227 64.355 632.236 62.4077 150.24 49.8817 -1263.81 GPRESSAVG: 1597300 701.168 71.0379 133.778 63.6491 642.453 53.4521 150.163 36.4305 -1270.66 ENERGY: 1597300 6445.1862 12434.0505 5059.4456 257.6913 -112885.7033 831.9491 2.7943 0.0000 35207.7961 -52646.7903 308.4688 -87854.5863 -52458.9255 310.3583 -12406.9062 -267.9626 456408.3738 21.5608 24.3197 SMD 1597400 -15.4426 -7.54776 -10.6928 0 -0 33.6161 PRESSURE: 1597400 -11106.6 404.2 -124.339 404.2 -11001.2 414.74 -121.149 402.225 -13071.9 GPRESSURE: 1597400 968.221 146.675 -5.4059 161.869 1237.01 170.548 -1.99014 200.602 -721.096 PRESSAVG: 1597400 658.168 -5.24914 92.4385 -5.24914 479.413 30.3751 93.7798 19.8528 -1144.85 GPRESSAVG: 1597400 646.105 -8.2304 101.03 -11.4366 475.72 30.9177 91.7482 22.4217 -1142.84 ENERGY: 1597400 6383.0125 12391.6289 5031.3630 236.1751 -113497.2563 1228.8457 2.6036 0.0000 35628.8845 -52594.7430 312.1581 -88223.6275 -52404.9665 311.1454 -11726.5961 494.7130 455619.7626 -2.4241 -7.0063 SMD 1597500 -15.8687 -7.60832 -10.6087 0 -0 4.07556 PRESSURE: 1597500 -11026.5 15.9355 221.126 15.9355 -11436.9 58.7048 220.389 47.7236 -13826.2 GPRESSURE: 1597500 761.309 -74.0346 334.721 -13.6857 584.358 -14.336 265.739 122.453 -1681.74 PRESSAVG: 1597500 699.83 17.4839 226.835 17.4839 617.921 64.1042 228.858 52.207 -1338.78 GPRESSAVG: 1597500 703.99 12.4261 224.35 25.0582 612.019 66.9035 232.106 59.2383 -1338.67 ENERGY: 1597500 6507.6655 12271.6229 5004.9630 236.9749 -113196.8392 1222.9839 2.5139 0.0000 35458.1934 -52491.9217 310.6626 -87950.1151 -52305.0173 311.0330 -12096.5293 -112.0237 456463.2126 -7.0104 -7.5522 SMD 1597600 -15.7505 -7.62795 -10.9132 0 -0 109.494 PRESSURE: 1597600 -11556.9 480.758 473.63 480.758 -11834.6 -351.082 470.362 -353.532 -13133.7 GPRESSURE: 1597600 440.615 278.084 264.899 281.324 224.026 -286.597 160.645 -297.5 -1138.03 PRESSAVG: 1597600 653.4 -52.0586 108.516 -52.0586 521.161 62.9687 107.755 53.6983 -1161.28 GPRESSAVG: 1597600 668.848 -48.8165 113.186 -54.4982 524.809 54.9173 103.313 66.2936 -1154.04 ENERGY: 1597600 6445.4369 12235.5262 5033.1048 247.8843 -113415.1028 1257.2058 4.0199 0.0000 35584.0197 -52607.9052 311.7650 -88191.9249 -52423.4454 310.8489 -12175.0479 -157.7958 456109.0847 4.4254 13.2047 SMD 1597700 -15.4254 -7.63437 -10.742 0 -0 49.6887 PRESSURE: 1597700 -11058.3 125.286 528.647 125.286 -11252.5 8.29336 516.21 4.85379 -12272.1 GPRESSURE: 1597700 1312.91 8.84678 260.747 6.38076 1053.05 -99.092 223.541 164.897 -140.721 PRESSAVG: 1597700 490.605 19.5455 81.4831 19.5455 452.913 -101.565 75.2726 -107.259 -953.802 GPRESSAVG: 1597700 487.644 19.0528 78.2752 22.0583 455.188 -96.0558 72.8724 -117.836 -962.54 ENERGY: 1597700 6413.5022 12332.3709 5083.5166 244.9441 -113672.3005 1535.1122 4.5585 0.0000 35322.0232 -52736.2730 309.4696 -88058.2961 -52551.3198 310.3194 -11527.6673 741.7483 455609.7361 -3.4277 -6.5692 SMD 1597800 -15.7328 -7.61884 -10.6719 0 -0 24.994 PRESSURE: 1597800 -12310.9 -237.431 522.053 -237.431 -11976.2 640.14 519.045 641.925 -13830.2 GPRESSURE: 1597800 104.095 -294.362 327.648 -338.817 372.304 413.297 275.953 684.071 -1544.28 PRESSAVG: 1597800 574.561 -110.214 155.329 -110.214 612.032 132.752 144.594 133.897 -1175.16 GPRESSAVG: 1597800 564.889 -106.395 154.937 -96.6416 608.543 129.477 144.311 136.932 -1165.75 ENERGY: 1597800 6467.5107 12267.4159 5054.1099 236.8443 -113313.8233 1192.2295 4.8435 0.0000 35344.5377 -52746.3320 309.6669 -88090.8696 -52560.0691 309.6456 -12705.7319 -355.9607 456807.1880 3.8119 2.5596 SMD 1597900 -15.9012 -7.16743 -10.6327 0 -0 11.0192 PRESSURE: 1597900 -11981.2 -4.37077 73.5378 -4.37077 -11830.9 382.519 67.9025 392.454 -13447.9 GPRESSURE: 1597900 625.518 101.396 -48.5049 202.823 686.26 203.193 114.268 293.677 -1518.2 PRESSAVG: 1597900 524.447 2.50859 202.003 2.50859 556.652 93.8802 196.833 100.41 -1155.27 GPRESSAVG: 1597900 535.707 -7.66406 201.667 -15.8401 554.745 100.375 211.555 96.6074 -1159.64 ENERGY: 1597900 6510.6120 12176.4000 5083.5852 265.9290 -113381.8322 1107.6427 4.6458 0.0000 35493.7447 -52739.2728 310.9741 -88233.0175 -52546.7487 310.6906 -12420.0189 -68.8084 457073.0774 -24.7254 -23.0615 SMD 1598000 -16.2056 -6.57417 -10.8265 0 -0 77.9865 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1598000 -11412.7 -302.622 -275.495 -302.622 -11938.9 88.8205 -275.67 81.8705 -13115.5 GPRESSURE: 1598000 874.182 -138.963 -132.228 -204.909 517.757 -113.494 -301.193 -95.2452 -1060.94 PRESSAVG: 1598000 722.934 28.3723 16.9463 28.3723 524.45 230.41 16.1041 228.121 -1157.24 GPRESSAVG: 1598000 712.012 36.5239 25.1673 36.3805 528.858 225.499 9.72249 231.925 -1156.78 TIMING: 1598000 CPU: 7764.57, 0.0229068/step Wall: 7764.57, 0.0229068/step, 36.021 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1598000 6433.7661 12322.6515 5099.5855 252.9275 -113561.5360 1363.6915 5.0082 0.0000 35284.6772 -52799.2285 309.1424 -88083.9057 -52616.6613 311.2923 -12155.6958 110.3343 456179.8363 30.0475 28.0289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1598000 WRITING COORDINATES TO DCD FILE AT STEP 1598000 WRITING COORDINATES TO RESTART FILE AT STEP 1598000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1598000 FINISHED WRITING RESTART VELOCITIES SMD 1598100 -16.1649 -6.27275 -11.0285 0 -0 147.809 PRESSURE: 1598100 -12192.6 258.022 -187.414 258.022 -12490.1 69.1446 -192.231 64.3742 -13596.4 GPRESSURE: 1598100 211.832 -39.8341 -47.5231 164.543 -116.951 -93.2272 -40.1379 27.5282 -1354.13 PRESSAVG: 1598100 633.448 116.443 118.66 116.443 475.413 68.4063 118.75 62.181 -1088.64 GPRESSAVG: 1598100 623.469 124.265 111.104 109.676 472.307 65.163 116.694 52.2514 -1085.51 ENERGY: 1598100 6454.2229 12240.9153 5060.3058 254.5573 -113226.6166 1118.0393 3.3756 0.0000 35373.3470 -52721.8533 309.9193 -88095.2004 -52536.1120 310.4891 -12759.7073 -419.7484 455459.7302 6.7403 3.4217 SMD 1598200 -16.0722 -6.19255 -11.1939 0 -0 204.941 PRESSURE: 1598200 -11210.2 161.861 -273.509 161.861 -11121 125.68 -282.547 117.219 -12841.2 GPRESSURE: 1598200 910.856 90.548 -152.809 7.55829 1070.43 217.452 -191.517 331.912 -682.54 PRESSAVG: 1598200 556.927 158.603 18.0013 158.603 457.803 95.3279 13.4183 84.8757 -1137.47 GPRESSAVG: 1598200 570.257 152.963 26.5318 169.051 455.824 87.9234 18.2592 108.703 -1144.71 ENERGY: 1598200 6362.7210 12289.3443 5034.5175 251.1985 -113331.1871 1298.0746 3.6859 0.0000 35340.7582 -52750.8870 309.6337 -88091.6452 -52563.8601 310.3774 -11724.0991 432.9149 455569.2185 -40.9120 -39.5445 SMD 1598300 -16.4659 -6.37542 -11.0853 0 -0 166.853 PRESSURE: 1598300 -11092.9 182.352 -35.7897 182.352 -11439 4.28706 -41.3165 -3.38196 -13065.7 GPRESSURE: 1598300 984.29 90.2049 200.834 187.969 640.857 -17.4815 7.36601 -116.42 -928.071 PRESSAVG: 1598300 681.888 146.673 114.052 146.673 558.172 0.243132 108.178 -4.83922 -1150 GPRESSAVG: 1598300 672.992 141.961 110.156 137.246 554.181 2.03111 103.63 -9.28102 -1145.15 ENERGY: 1598300 6387.1245 12389.5154 5053.1872 260.0805 -113573.9674 1483.1972 3.5084 0.0000 35259.5671 -52737.7870 308.9224 -87997.3542 -52551.8352 309.2952 -11865.8383 232.3586 455836.0006 30.0199 27.3402 SMD 1598400 -16.1624 -6.64901 -10.5336 0 0 -25.143 PRESSURE: 1598400 -11067.1 128.549 63.7832 128.549 -12436.8 -141.618 56.4714 -143.701 -12595.2 GPRESSURE: 1598400 951.933 192.594 292.268 91.1616 64.461 -39.7129 331.419 13.6439 -815.872 PRESSAVG: 1598400 695.576 130.864 111.643 130.864 352.116 -4.39138 103.254 -9.87478 -1136.15 GPRESSAVG: 1598400 697.343 126.317 104.252 139.034 363.855 4.85655 106.552 -26.7423 -1140.61 ENERGY: 1598400 6381.4838 12288.0980 5059.2276 236.4527 -113399.3293 1334.0285 3.4051 0.0000 35340.5773 -52756.0563 309.6322 -88096.6336 -52568.2310 310.0075 -12033.0476 66.8407 456459.2197 -29.4871 -26.4697 SMD 1598500 -16.6355 -6.90012 -10.1992 0 0 -141.665 PRESSURE: 1598500 -10838.1 191.969 395.554 191.969 -11619.1 -87.6082 397.93 -88.1927 -13355.2 GPRESSURE: 1598500 990.078 315.653 337.85 -35.7695 573.764 -133.313 318.388 5.00049 -1164.27 PRESSAVG: 1598500 796.607 65.294 167.488 65.294 381.911 66.985 166.548 65.6912 -1121.93 GPRESSAVG: 1598500 796.86 71.4713 167.724 67.1992 379.026 76.3111 168.257 72.4744 -1123.19 ENERGY: 1598500 6380.0531 12305.2825 5090.2937 261.9340 -113209.2823 1169.4204 3.5262 0.0000 35342.3207 -52656.4516 309.6474 -87998.7723 -52468.4122 310.4910 -11937.4410 133.1904 455647.3775 18.8633 17.5651 SMD 1598600 -16.3572 -6.96483 -10.5758 0 0 -11.1983 PRESSURE: 1598600 -11371.4 153.411 194.135 153.411 -12151 -129.284 197.472 -144.752 -13496.9 GPRESSURE: 1598600 809.121 181.219 165.902 105.543 236.35 -252.275 -25.2977 -225.218 -1273.66 PRESSAVG: 1598600 776.331 132.094 158.615 132.094 423.915 150.82 163.323 140.045 -1191.74 GPRESSAVG: 1598600 780.811 119.807 164.974 124.807 428.449 135.742 149.895 132.718 -1189.41 ENERGY: 1598600 6424.9628 12356.9714 5070.3706 264.5372 -113608.0423 1204.3862 2.5686 0.0000 35547.7247 -52736.5207 311.4471 -88284.2454 -52545.8656 311.4716 -12339.7571 -76.0638 454737.8104 2.8348 6.6178 SMD 1598700 -15.99 -6.65998 -11.0243 0 -0 144.266 PRESSURE: 1598700 -11286.2 -33.9989 316.786 -33.9989 -11843.5 107.655 312.6 92.5052 -13833.1 GPRESSURE: 1598700 495.007 49.9015 218.836 -1.11196 282.958 41.5838 108.825 -1.93935 -1505.91 PRESSAVG: 1598700 681.996 97.4277 76.5382 97.4277 480.503 12.8605 75.0556 -4.66153 -1163.96 GPRESSAVG: 1598700 674.532 112.142 71.7767 98.8277 482.174 14.878 76.065 -3.29937 -1164.04 ENERGY: 1598700 6378.8041 12337.0213 5062.1073 250.8816 -113193.5546 985.9706 1.8997 0.0000 35409.9743 -52766.8956 310.2402 -88176.8699 -52579.7714 311.2148 -12320.9512 -242.6478 456020.8098 -0.4885 -2.4461 SMD 1598800 -16.5251 -6.99553 -10.6652 0 -0 19.1761 PRESSURE: 1598800 -10833.2 59.336 228.682 59.336 -11811 18.4144 222.02 9.54275 -12811.5 GPRESSURE: 1598800 1179.08 138.613 135.237 68.6364 539.624 -7.34589 212.961 159.118 -795.856 PRESSAVG: 1598800 692.481 -5.74332 116.567 -5.74332 454.741 87.3157 111.671 76.41 -1192.65 GPRESSAVG: 1598800 691.303 -0.131392 120.918 -5.92536 453.945 90.5484 121.852 81.8838 -1190.64 ENERGY: 1598800 6332.9516 12265.6463 5051.2004 258.5640 -113577.1386 1398.3724 3.3176 0.0000 35457.2920 -52809.7942 310.6547 -88267.0863 -52622.7744 310.0570 -11818.5757 307.6148 455057.9416 -15.1418 -15.1302 SMD 1598900 -16.1125 -7.00615 -10.7475 0 -0 47.4028 PRESSURE: 1598900 -11209 99.8719 -226.923 99.8719 -12180.9 -244.318 -232.15 -245.218 -13518.1 GPRESSURE: 1598900 870.764 -54.9112 -140.963 -2.17622 29.9418 -227.205 -149.746 -129.774 -1324.53 PRESSAVG: 1598900 781.022 32.6933 62.1898 32.6933 448.459 52.0288 57.6928 47.094 -1225.58 GPRESSAVG: 1598900 790.324 21.6474 64.2746 36.1618 449.788 49.6079 61.711 61.4918 -1231.1 ENERGY: 1598900 6408.0406 12242.5484 5055.3977 254.1741 -113310.9252 1067.3345 4.8090 0.0000 35395.3788 -52883.2421 310.1123 -88278.6209 -52688.7678 309.9817 -12302.6748 -141.2747 455518.3463 1.3008 3.0043 SMD 1599000 -15.944 -6.82643 -10.4746 0 0 -47.7301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1599000 -12175.7 -53.4792 29.6781 -53.4792 -11865.4 271.436 30.0065 268.972 -13499.8 GPRESSURE: 1599000 268.821 -54.1689 -54.1161 -202.171 340.017 236.422 -26.1144 163.463 -1179.37 PRESSAVG: 1599000 726.658 -26.8189 72.0008 -26.8189 519.633 66.6025 68.7398 63.5231 -1268.07 GPRESSAVG: 1599000 724.798 -24.5074 64.2793 -26.2426 514.134 62.7424 62.4473 46.5314 -1263.13 TIMING: 1599000 CPU: 7787.43, 0.022858/step Wall: 7787.43, 0.022858/step, 35.9378 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1599000 6501.5165 12343.5769 5123.4166 247.6272 -113452.9468 1040.9359 2.1667 0.0000 35329.9356 -52863.7713 309.5389 -88193.7069 -52681.4019 310.9165 -12513.6452 -190.1789 455118.0542 -7.2600 -8.0669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1599000 WRITING COORDINATES TO DCD FILE AT STEP 1599000 WRITING COORDINATES TO RESTART FILE AT STEP 1599000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1599000 FINISHED WRITING RESTART VELOCITIES SMD 1599100 -16.2727 -7.08104 -10.1398 0 0 -164.402 PRESSURE: 1599100 -11990.4 -12.6449 191.883 -12.6449 -12033.2 263.017 199.979 253.206 -13395.4 GPRESSURE: 1599100 509.913 -64.1456 33.1502 -60.424 466.162 123.444 140.752 248.422 -1173.31 PRESSAVG: 1599100 656.312 5.59524 39.1776 5.59524 620.354 55.7566 44.3913 47.9517 -1224.9 GPRESSAVG: 1599100 651.39 11.5725 33.5495 0.539027 618.302 58.24 49.4734 46.9171 -1221.56 ENERGY: 1599100 6454.5059 12379.0049 5042.4159 229.0242 -113438.0726 1100.1149 3.4383 0.0000 35262.8251 -52966.7433 308.9509 -88229.5684 -52786.4003 309.7209 -12473.0052 -65.7456 455487.6312 17.2542 16.0439 SMD 1599200 -16.1158 -6.88174 -10.5959 0 0 -6.30375 PRESSURE: 1599200 -11726.1 -359.874 67.0431 -359.874 -12185.1 434.463 66.1878 425.722 -13259.4 GPRESSURE: 1599200 779.357 -248.988 29.3117 -188.442 519.489 50.244 173.415 7.80952 -967.291 PRESSAVG: 1599200 651.947 15.3577 16.5477 15.3577 450.516 135.357 21.8079 125.833 -1136.8 GPRESSAVG: 1599200 653.579 8.5835 28.2001 24.2205 456.091 134.508 18.0651 129.289 -1138.63 ENERGY: 1599200 6420.8691 12123.0091 5045.7946 231.5531 -113423.8906 1176.5208 3.6490 0.0000 35287.0083 -53135.4866 309.1628 -88422.4949 -52945.5940 309.7115 -12390.2075 110.5184 455226.2575 -11.4464 -9.6522 LDB: ============= START OF LOAD BALANCING ============== 7799.63 LDB: ============== END OF LOAD BALANCING =============== 7799.63 SMD 1599300 -16.1354 -6.83851 -10.7035 0 -0 30.7611 PRESSURE: 1599300 -11719.6 -293.326 5.791 -293.326 -11967.1 396.84 5.2918 373.164 -13582.3 GPRESSURE: 1599300 300.557 -89.1167 101.628 -174.815 239.663 89.4239 229.774 103.761 -1522.79 PRESSAVG: 1599300 710.111 -29.1365 109.445 -29.1365 480.777 34.0768 106.087 20.2406 -1158.69 GPRESSAVG: 1599300 708.705 -30.449 101.964 -35.8917 484.484 30.9343 99.0164 15.4392 -1167.74 ENERGY: 1599300 6409.7560 12281.6388 5026.6828 247.2158 -113411.0154 1026.0853 5.1774 0.0000 35367.5437 -53046.9156 309.8684 -88414.4593 -52854.9758 309.4159 -12422.9839 -327.5242 455728.3496 10.7311 8.4816 LDB: ============= START OF LOAD BALANCING ============== 7801.9 LDB: TIME 7801.9 LOAD: AVG 1.49592 MAX 1.55568 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21573 LDB: TIME 7801.9 LOAD: AVG 1.49592 MAX 1.55568 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21573 LDB: ============== END OF LOAD BALANCING =============== 7801.91 SMD 1599400 -16.2423 -6.83689 -10.0305 0 0 -203.385 PRESSURE: 1599400 -11234.5 331.054 315.177 331.054 -11907.4 43.1081 328.769 16.2639 -13414.6 GPRESSURE: 1599400 647.775 197.055 123.555 345.301 480.311 32.2507 210.637 111.38 -1244.18 PRESSAVG: 1599400 742.986 65.5739 75.5872 65.5739 430.128 83.7374 80.5712 60.0864 -1247.02 GPRESSAVG: 1599400 743.416 73.8232 76.5516 65.247 428.243 92.7025 88.7442 59.4406 -1241.03 ENERGY: 1599400 6438.3300 12340.2796 5075.5212 252.8817 -113399.3337 1117.9918 5.9908 0.0000 35119.1340 -53049.2046 307.6920 -88168.3386 -52855.0112 309.9847 -12185.4982 -38.6992 456220.7176 -24.6351 -23.1237 SMD 1599500 -16.481 -7.15564 -10.6707 0 -0 18.6498 PRESSURE: 1599500 -11235.5 -9.98668 -121.366 -9.98668 -12078.3 341.276 -119.73 320.135 -13279.8 GPRESSURE: 1599500 760.751 -12.715 65.8895 -36.1941 249.531 122.525 -192.733 58.5934 -1305.39 PRESSAVG: 1599500 817.049 108.414 123.059 108.414 487.815 68.4873 131.784 44.7298 -1306.66 GPRESSAVG: 1599500 823.393 96.5251 123.123 107.88 490.945 69.5562 127.647 55.0036 -1311.14 ENERGY: 1599500 6464.2014 12347.6876 5042.8472 226.4577 -113441.4395 1232.5389 5.6629 0.0000 35128.7450 -52993.2987 307.7762 -88122.0437 -52808.9120 309.3933 -12197.8491 -98.3685 455819.0183 -0.5996 1.0657 SMD 1599600 -16.1511 -7.46894 -11.3279 0 -0 246.623 PRESSURE: 1599600 -11480.6 355.948 -508.106 355.948 -12254.4 50.6298 -505.546 42.527 -13326.1 GPRESSURE: 1599600 415.088 318.764 -510.906 214.856 369.512 -181.231 -531.914 -145.203 -1524.08 PRESSAVG: 1599600 685.409 21.9054 60.336 21.9054 513.048 67.4484 61.2327 56.5907 -1274.76 GPRESSAVG: 1599600 683.29 23.7004 67.4823 23.0794 509.097 65.1832 51.367 54.2844 -1277.71 ENERGY: 1599600 6464.1362 12100.7621 5051.1171 230.5425 -112876.1889 895.9563 3.1589 0.0000 35134.2466 -52996.2693 307.8244 -88130.5159 -52813.4962 309.2395 -12353.6897 -246.4926 456817.7416 -25.4344 -28.4412 SMD 1599700 -15.4886 -7.82171 -10.3017 0 0 -110.217 PRESSURE: 1599700 -11274.5 210.068 291.553 210.068 -11916.3 -126.456 289.064 -129.099 -13266.6 GPRESSURE: 1599700 1005.95 113.648 108.21 151.928 475.274 -157.323 88.2741 -184.625 -1101.26 PRESSAVG: 1599700 759.962 76.5469 158.721 76.5469 574.725 -44.6499 158.665 -48.2864 -1359.63 GPRESSAVG: 1599700 760.827 83.7517 144.051 69.4252 576.537 -47.066 178.487 -46.5501 -1353.42 ENERGY: 1599700 6350.4349 12361.3209 5035.3365 233.9321 -113593.8160 1267.0879 2.8774 0.0000 35312.7264 -53030.0997 309.3881 -88342.8262 -52839.9680 309.3951 -12152.4611 126.6527 455774.7728 -8.3144 -5.3527 SMD 1599800 -15.1992 -7.79338 -9.60337 0 0 -353.171 PRESSURE: 1599800 -11414.3 -170.568 278.846 -170.568 -11723.6 107.687 282.203 103.763 -13622.2 GPRESSURE: 1599800 857.137 10.1333 224.972 -127.415 600.62 74.3134 54.6191 159.333 -1321.18 PRESSAVG: 1599800 777.913 21.2078 81.6015 21.2078 441.171 -53.9434 82.6013 -56.4678 -1266 GPRESSAVG: 1599800 779.937 11.3638 92.0132 24.1073 438.686 -53.0776 77.8406 -60.957 -1262.07 ENERGY: 1599800 6432.3011 12279.0579 5080.8530 241.5817 -113466.3219 1183.4317 2.5307 0.0000 35133.8288 -53112.7372 307.8208 -88246.5660 -52931.4421 309.6797 -12253.3548 45.5272 455478.7552 -15.6404 -14.4838 SMD 1599900 -15.8269 -7.75193 -10.2967 0 0 -112.643 PRESSURE: 1599900 -11201.1 49.7143 154.401 49.7143 -11633.7 -123.495 151.992 -130.003 -13559.1 GPRESSURE: 1599900 1099.43 -58.2845 103.929 -28.1091 861.924 -1.69763 94.4883 182.204 -965.773 PRESSAVG: 1599900 812.254 77.506 94.6948 77.506 487.861 -53.1002 94.2915 -58.8367 -1272.52 GPRESSAVG: 1599900 806.406 88.2143 94.4293 76.2916 489.688 -52.6103 81.6695 -54.0866 -1273.33 ENERGY: 1599900 6443.0885 12168.0587 5092.4800 256.8556 -113691.9561 1253.1487 3.4730 0.0000 35405.2841 -53069.5675 310.1991 -88474.8516 -52887.8960 310.1785 -12131.3012 331.8592 453527.8152 9.1986 7.5875 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1600000 -16.0069 -7.24301 -10.7502 0 -0 44.5301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1600000 -11642 492.981 240.57 492.981 -11990 138.711 230.625 133.736 -13584.6 GPRESSURE: 1600000 659.183 344.148 155.512 251.244 374.487 229.583 112.036 157.727 -1307.93 PRESSAVG: 1600000 712.092 110.14 187.752 110.14 477.711 -107.197 181.162 -115.053 -1193.75 GPRESSAVG: 1600000 705.375 108.17 183.114 115.904 482.041 -104.573 197.806 -115.539 -1190.39 TIMING: 1600000 CPU: 7810.25, 0.022824/step Wall: 7810.25, 0.022824/step, 35.878 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600000 6329.1010 12162.5205 5013.8608 236.7005 -113084.2563 792.1986 3.7652 0.0000 35447.5628 -53098.5469 310.5695 -88546.1097 -52910.6359 309.5118 -12405.5308 -91.4205 454428.2425 -1.3161 -0.9926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600000 WRITING COORDINATES TO DCD FILE AT STEP 1600000 WRITING COORDINATES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART VELOCITIES SMD 1600100 -16.1398 -7.64518 -9.92959 0 0 -240.887 PRESSURE: 1600100 -11558.9 357.672 -64.5678 357.672 -12030.9 5.7227 -65.0478 -5.55758 -13123.5 GPRESSURE: 1600100 437.353 -58.0784 -80.1167 178.674 429.371 0.359015 150.138 137.836 -945.382 PRESSAVG: 1600100 665.545 169.337 157.054 169.337 536.782 -50.651 150.75 -57.7748 -1196.24 GPRESSAVG: 1600100 667.843 171.525 158.566 161.051 533.13 -57.1963 140.87 -57.0391 -1205.57 ENERGY: 1600100 6369.1924 12251.1445 5066.7552 271.2819 -113479.7105 1071.9055 2.9555 0.0000 35299.6049 -53146.8706 309.2732 -88446.4755 -52965.7088 309.7360 -12237.7786 -26.2195 454352.3917 2.0308 -1.5322 SMD 1600200 -15.754 -7.70112 -9.73813 0 0 -307.747 PRESSURE: 1600200 -11870.4 391.132 46.7535 391.132 -11758.1 -263.211 50.5021 -282.238 -13085.7 GPRESSURE: 1600200 320.902 162.779 61.4481 34.9846 450.756 -89.6694 247.033 -47.6818 -1064.16 PRESSAVG: 1600200 550.353 213.967 108.061 213.967 598.817 -29.8439 112.349 -42.947 -1150.92 GPRESSAVG: 1600200 553.941 218.401 106.749 213.05 596.368 -33.8534 132.57 -47.0331 -1154.02 ENERGY: 1600200 6405.4002 12368.6745 5071.2865 259.7695 -113396.1941 885.7878 3.2739 0.0000 35144.3134 -53257.6884 307.9126 -88402.0017 -53072.8628 309.2121 -12238.0306 -97.5001 454713.6619 -0.5823 -1.2364 SMD 1600300 -15.554 -7.4214 -10.5307 0 0 -32.7655 PRESSURE: 1600300 -11071.6 473.372 176.645 473.372 -11244.9 -62.9308 187.859 -72.8421 -13023.1 GPRESSURE: 1600300 1168.54 315.383 19.3195 470.698 922.683 62.2445 23.0753 -32.0746 -942.222 PRESSAVG: 1600300 675.67 267.587 171.359 267.587 456.478 -63.9518 180.3 -79.8074 -1241.33 GPRESSAVG: 1600300 674.485 269.293 181.12 273.414 459.659 -47.2333 155.968 -88.7571 -1234.22 ENERGY: 1600300 6354.9557 12123.5569 5010.5584 242.6832 -113397.6042 1178.9937 2.9457 0.0000 35214.6262 -53269.2845 308.5287 -88483.9107 -53081.2637 308.4757 -11779.8801 382.9993 454542.5953 -36.3938 -33.3598 SMD 1600400 -15.6185 -7.22159 -10.6965 0 -0 24.4876 PRESSURE: 1600400 -12088.7 406.278 146.33 406.278 -11891.4 -83.163 150.508 -82.2002 -13468 GPRESSURE: 1600400 252.564 364.339 148.682 388.452 291.279 19.1441 37.19 -36.5702 -1326.92 PRESSAVG: 1600400 629.796 174.67 217.187 174.67 497.632 84.6685 223.173 80.8931 -1038.16 GPRESSAVG: 1600400 630.098 161.528 209.053 181.803 491.25 72.8598 225.804 83.1116 -1028.29 ENERGY: 1600400 6344.2582 12235.4787 5087.3496 242.5560 -113474.0779 1023.0745 4.3948 0.0000 35244.8430 -53292.1231 308.7934 -88536.9661 -53101.4214 308.2389 -12482.7101 -261.0247 455052.4352 29.7558 31.0211 SMD 1600500 -15.6901 -7.5152 -10.6545 0 -0 9.55504 PRESSURE: 1600500 -10951.7 211.382 49.4499 211.382 -11404.5 -210.069 53.4749 -204.481 -12935.5 GPRESSURE: 1600500 1429.31 148.283 21.7126 181.563 1045.21 41.3825 -12.9076 -150.988 -569.576 PRESSAVG: 1600500 467.057 216.986 134.724 216.986 511.255 -77.9432 137.527 -74.5749 -1081.05 GPRESSAVG: 1600500 471.626 218.955 141.416 205.216 511.518 -73.2075 136.928 -68.7748 -1082.57 ENERGY: 1600500 6306.3933 12315.7283 5058.1397 232.0884 -113509.9762 1329.0855 4.4367 0.0000 34996.4021 -53267.7022 306.6167 -88264.1043 -53086.1787 309.3258 -11763.8981 634.9810 454497.5934 -34.2467 -33.1407 SMD 1600600 -15.6359 -7.46356 -10.8375 0 -0 72.7958 PRESSURE: 1600600 -12220.5 265.068 98.8693 265.068 -11783.4 94.8171 104.215 93.7266 -13678.4 GPRESSURE: 1600600 185.242 74.0876 221.758 282.974 451.379 139.054 227.913 -39.3862 -1348.75 PRESSAVG: 1600600 623.507 114.797 9.46657 114.797 516.25 -74.588 14.4825 -73.478 -1077.08 GPRESSAVG: 1600600 622.183 109.813 5.90955 130.012 516.177 -73.6794 33.1334 -76.6944 -1082.43 ENERGY: 1600600 6349.7816 12306.8679 5054.6786 237.7336 -113496.8439 1109.5071 3.2434 0.0000 35219.6963 -53215.3354 308.5731 -88435.0317 -53031.4215 308.2290 -12560.7468 -237.3764 455417.3707 20.8915 18.6447 SMD 1600700 -15.9316 -7.31798 -10.8797 0 -0 87.0909 PRESSURE: 1600700 -11960.1 -84.6489 64.9023 -84.6489 -12144.7 -63.0897 72.5517 -56.8406 -13996.4 GPRESSURE: 1600700 496.432 109.919 148.984 50.9248 87.7425 -79.2104 93.6781 -125.708 -1467.7 PRESSAVG: 1600700 562.269 192.285 113.243 192.285 615.016 27.3808 119.258 30.246 -1219.56 GPRESSAVG: 1600700 561.095 204.893 104.401 187.286 612.1 23.5695 100.171 27.5082 -1224.02 ENERGY: 1600700 6423.3770 12460.9469 5056.0138 253.8481 -113876.9589 1148.5699 3.1722 0.0000 35283.6715 -53247.3596 309.1336 -88531.0311 -53061.8772 308.8014 -12700.4177 -294.5080 454923.1418 -14.0916 -16.9403 SMD 1600800 -16.0495 -7.69027 -10.1921 0 0 -152.14 PRESSURE: 1600800 -12214.5 310.053 -267.051 310.053 -11613.6 -158.83 -265.372 -144.849 -13520.2 GPRESSURE: 1600800 241.419 308.352 155.327 109.011 480.343 -133.4 -166.593 -64.2437 -1331.67 PRESSAVG: 1600800 599.75 105.316 60.075 105.316 619.987 -43.1907 61.8202 -34.1797 -1164.81 GPRESSAVG: 1600800 596.169 109.771 64.5655 90.0415 612.999 -35.5575 68.646 -26.942 -1164.72 ENERGY: 1600800 6310.9612 12210.2230 5047.0314 246.1077 -113365.6086 1160.9394 3.9284 0.0000 35121.9181 -53264.4995 307.7164 -88386.4176 -53072.7203 309.4494 -12449.4375 -203.3019 454653.4593 18.3088 14.8175 SMD 1600900 -16.1424 -8.04144 -9.87017 0 0 -264.31 PRESSURE: 1600900 -11986.5 510.721 -151.354 510.721 -11115.7 9.14798 -145.453 28.2468 -13254.9 GPRESSURE: 1600900 330.213 258.577 -92.3413 483.245 928.368 210.857 24.2449 229.428 -1110.05 PRESSAVG: 1600900 658.854 43.2684 93.6482 43.2684 522.236 66.8227 97.0484 80.5031 -1132.4 GPRESSAVG: 1600900 656.829 30.5274 101.313 46.0254 534.079 57.6947 98.7935 82.3373 -1141.7 ENERGY: 1600900 6383.2132 12201.9337 5037.0961 245.7264 -113589.7393 1162.4181 4.2805 0.0000 35143.8133 -53411.2580 307.9082 -88555.0713 -53227.8185 308.3773 -12119.0711 49.5122 455078.9663 16.2308 16.4022 SMD 1601000 -16.4499 -7.55587 -10.33 0 0 -104.912 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1601000 -11582.4 168.963 -129.961 168.963 -11098.7 -22.9228 -124.088 -3.36736 -13328.1 GPRESSURE: 1601000 495.552 143.672 -153.674 -57.6587 696.272 146.118 -28.538 -112.339 -1082.4 PRESSAVG: 1601000 572.844 76.252 62.1881 76.252 670.916 -28.5335 70.0011 -8.09569 -1338.8 GPRESSAVG: 1601000 580.43 78.6699 67.4152 96.5646 663.415 -26.0188 69.0193 -9.44908 -1333.09 TIMING: 1601000 CPU: 7833.05, 0.022802/step Wall: 7833.05, 0.022802/step, 35.8371 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1601000 6356.1284 12253.7551 4962.8283 239.5045 -113551.6561 1167.2680 3.4093 0.0000 35210.7488 -53358.0136 308.4947 -88568.7624 -53170.7197 307.9827 -12003.0563 36.4741 455154.5094 -31.6788 -29.7483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1601000 WRITING COORDINATES TO DCD FILE AT STEP 1601000 WRITING COORDINATES TO RESTART FILE AT STEP 1601000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1601000 FINISHED WRITING RESTART VELOCITIES SMD 1601100 -16.1978 -7.00551 -10.959 0 -0 113.245 PRESSURE: 1601100 -11470.4 142.799 -124.108 142.799 -11496.2 55.0713 -125.16 63.4098 -13401.8 GPRESSURE: 1601100 737.341 0.10053 6.85122 -198.777 370.384 61.5661 80.4824 215.939 -1314.42 PRESSAVG: 1601100 606.31 88.7121 108.438 88.7121 523.064 66.9275 109.553 79.9515 -1207.2 GPRESSAVG: 1601100 605.378 88.8685 105.071 78.2942 533.379 68.5683 101.734 86.7522 -1199.5 ENERGY: 1601100 6324.3990 12413.1086 5067.3653 262.8561 -113508.4374 1171.9504 2.4573 0.0000 35082.8888 -53183.4120 307.3745 -88266.3008 -52996.1872 308.1989 -12122.7802 -68.8974 455514.6160 -25.9433 -20.2484 SMD 1601200 -15.9333 -6.99193 -11.0704 0 -0 151.615 PRESSURE: 1601200 -11887.7 150.254 12.9167 150.254 -11845.3 -313.384 6.49908 -300.915 -13435.1 GPRESSURE: 1601200 420.753 62.3056 39.2221 232.342 275.656 -255.315 224.234 -282.931 -1325.5 PRESSAVG: 1601200 621.379 91.1812 151.515 91.1812 510.466 33.9874 146.068 44.8 -1135.37 GPRESSAVG: 1601200 624.581 89.6623 148.252 86.2415 513.436 36.575 156.408 33.7721 -1135.71 ENERGY: 1601200 6377.9450 12215.4318 5054.3351 266.2350 -113690.7938 1235.6210 2.7221 0.0000 35227.2691 -53311.2347 308.6394 -88538.5038 -53127.8544 308.1030 -12389.3744 -209.6956 454711.5865 -1.1749 0.7706 SMD 1601300 -16.092 -7.599 -10.7608 0 -0 43.7188 PRESSURE: 1601300 -11542.8 -167.258 35.039 -167.258 -11261.5 -126.784 27.303 -122.589 -13272.1 GPRESSURE: 1601300 770.747 204.374 -4.02397 -0.540613 1060.68 -209.077 147.897 -128.276 -929.734 PRESSAVG: 1601300 676.372 62.8872 68.4327 62.8872 572.371 -22.0046 60.2451 -17.3432 -1248.26 GPRESSAVG: 1601300 667.888 66.9508 63.6933 75.0284 569.716 -28.0479 67.342 -19.0595 -1243.39 ENERGY: 1601300 6359.6573 12242.2351 5086.9180 251.5840 -113514.2900 1036.5010 1.7042 0.0000 35212.3405 -53323.3500 308.5086 -88535.6905 -53138.8517 307.8740 -12025.5068 300.5643 454480.5329 0.1619 -1.9285 SMD 1601400 -16.1326 -7.4616 -10.9138 0 -0 96.5062 PRESSURE: 1601400 -11435.5 45.9759 -30.5865 45.9759 -11740 -23.7686 -36.554 -14.967 -13167.6 GPRESSURE: 1601400 945.16 70.4704 6.38965 38.933 586.073 31.9951 -45.4711 21.9828 -867.339 PRESSAVG: 1601400 617.421 41.6076 181.334 41.6076 521.102 -110.095 172.601 -106.199 -1219.75 GPRESSAVG: 1601400 616.53 35.5257 179.511 40.4274 522.06 -114.34 155.61 -110.603 -1226.5 ENERGY: 1601400 6336.1984 12269.0608 5092.1895 250.2628 -113523.1281 1127.3045 3.2817 0.0000 35143.1869 -53301.6435 307.9027 -88444.8303 -53115.8694 308.4122 -12114.3767 221.2978 454617.7346 -27.0753 -29.3024 SMD 1601500 -16.2137 -7.01977 -11.1567 0 -0 180.529 PRESSURE: 1601500 -11314 -245.514 -97.4545 -245.514 -11448 -31.8892 -98.3744 -26.32 -13646.4 GPRESSURE: 1601500 1030.58 -240.639 -215.247 -84.8908 548.957 0.336442 63.6609 32.8209 -1382.37 PRESSAVG: 1601500 665.125 -72.1937 147.799 -72.1937 551.575 -97.0868 142.892 -90.0885 -1139.23 GPRESSAVG: 1601500 673.067 -76.2403 154.405 -81.2276 550.904 -84.9333 152.256 -78.4321 -1141.14 ENERGY: 1601500 6356.4406 12295.5199 5050.3168 252.7854 -113455.9442 1108.5110 3.1110 0.0000 35096.0766 -53293.1829 307.4900 -88389.2595 -53108.7653 308.5461 -12136.1095 65.7220 455117.1963 25.8219 27.6092 SMD 1601600 -15.6942 -6.93582 -10.8379 0 -0 69.4348 PRESSURE: 1601600 -11408.5 -245.171 14.3126 -245.171 -11556 -122.672 14.7237 -114.125 -13924.4 GPRESSURE: 1601600 989.685 -139.745 -21.4678 -218.407 728.551 -51.5249 -66.9185 -1.97818 -1452.98 PRESSAVG: 1601600 665.619 91.2413 133.517 91.2413 479.651 -71.9737 134.386 -65.2206 -1132.91 GPRESSAVG: 1601600 660.407 107.079 139.203 85.7298 473.859 -78.0759 129.965 -61.9807 -1129.27 ENERGY: 1601600 6488.2934 12267.1036 5005.6291 246.9527 -113435.0283 1105.3620 3.4783 0.0000 35044.2914 -53273.9178 307.0363 -88318.2092 -53094.2904 308.3263 -12296.2792 88.4200 454722.0429 4.1198 1.6668 SMD 1601700 -15.7076 -7.5132 -10.2128 0 0 -148.044 PRESSURE: 1601700 -12037.2 321.463 269.373 321.463 -11810.1 -103.796 268.563 -92.3708 -13437.6 GPRESSURE: 1601700 499.293 82.5225 144.891 52.5496 389.474 8.37395 160.94 161.317 -1207.04 PRESSAVG: 1601700 704.674 80.2128 116.939 80.2128 570.805 -15.2822 118.248 -3.90908 -1303.57 GPRESSAVG: 1601700 706.984 65.4278 116.385 88.387 568.487 -14.7595 120.654 -8.33085 -1307.31 ENERGY: 1601700 6444.9134 12263.8169 5035.8192 235.0219 -113639.0199 1162.5921 4.5163 0.0000 35131.2122 -53361.1278 307.7978 -88492.3400 -53181.2726 307.6973 -12428.2924 -106.0905 454716.6755 -9.3649 -10.6127 SMD 1601800 -16.3668 -7.47065 -9.85845 0 0 -271.505 PRESSURE: 1601800 -11365.2 223.881 426.599 223.881 -11259.7 4.01621 426.648 19.5563 -13144.3 GPRESSURE: 1601800 694.726 205.481 344.569 240.963 933.862 24.0333 231.199 233.059 -961.529 PRESSAVG: 1601800 588.647 114.939 214.375 114.939 486.84 -66.7468 215.096 -53.5931 -1154.85 GPRESSAVG: 1601800 581.163 128.573 204.889 109.036 492.615 -75.9151 219.348 -52.7398 -1150.92 ENERGY: 1601800 6345.6279 12261.1250 5057.7111 240.8362 -113548.5010 1180.9366 5.8715 0.0000 35106.8386 -53349.5542 307.5843 -88456.3928 -53162.9638 308.1213 -11923.0759 222.3532 455464.1657 -26.4531 -25.7125 SMD 1601900 -16.6526 -6.78808 -10.4161 0 0 -78.1215 PRESSURE: 1601900 -11675.9 110.133 594.114 110.133 -11578.9 9.07011 600.703 13.2421 -13897 GPRESSURE: 1601900 349.884 83.0037 691.449 222.615 405.551 35.5858 427.432 -7.687 -1587.31 PRESSAVG: 1601900 631.847 79.7096 207.306 79.7096 720.645 48.7994 210.527 63.398 -1293.92 GPRESSAVG: 1601900 633.132 66.9114 214.279 84.2783 722.731 62.5807 209.274 55.6062 -1282.9 ENERGY: 1601900 6475.0603 12246.4559 5000.1974 238.5689 -113480.2527 1208.8601 4.6357 0.0000 34886.6145 -53419.8598 305.6548 -88306.4743 -53236.8590 307.9534 -12383.9581 -277.2923 455946.2139 19.5243 24.3208 SMD 1602000 -16.3318 -6.60053 -11.413 0 -0 267.83 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1602000 -11290.5 152.301 324.866 152.301 -11429.7 8.31785 323.428 11.3269 -12826.6 GPRESSURE: 1602000 697.677 98.4685 252.385 43.0483 1031.1 -55.99 354.115 19.3053 -700.013 PRESSAVG: 1602000 516.766 103.335 217.962 103.335 612.023 -8.62194 221.024 -7.06655 -1133.94 GPRESSAVG: 1602000 523.641 104.27 217.675 103.376 606.565 -14.9365 224.129 -5.54298 -1150.21 TIMING: 1602000 CPU: 7855.9, 0.0228443/step Wall: 7855.9, 0.0228443/step, 35.8972 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1602000 6408.3758 12289.5417 4968.0406 242.7386 -113768.1391 1241.2530 4.8586 0.0000 35210.0426 -53403.2882 308.4885 -88613.3308 -53221.7762 307.7430 -11848.9191 342.9201 454609.0588 -1.7182 -6.6683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1602000 WRITING COORDINATES TO DCD FILE AT STEP 1602000 WRITING COORDINATES TO RESTART FILE AT STEP 1602000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1602000 FINISHED WRITING RESTART VELOCITIES SMD 1602100 -15.8831 -6.64287 -11.2114 0 -0 197.463 PRESSURE: 1602100 -10950.3 63.8099 29.4461 63.8099 -11388.8 -152.007 30.0576 -148.366 -12968.7 GPRESSURE: 1602100 769.398 -75.476 -42.6159 6.14011 794.528 -42.9217 -65.5658 66.8879 -963.459 PRESSAVG: 1602100 607.864 152.165 266.322 152.165 531.373 -69.6582 265.364 -68.2173 -1157.7 GPRESSAVG: 1602100 604.821 149.289 265.479 151.157 528.653 -65.5001 253.047 -77.2082 -1157.54 ENERGY: 1602100 6322.6530 12338.2178 5026.6430 232.2386 -113610.3997 1138.6253 4.9008 0.0000 35147.0416 -53400.0797 307.9365 -88547.1213 -53214.6334 308.2763 -11769.2610 200.1557 454451.0986 -6.1528 -8.0235 SMD 1602200 -15.853 -7.47633 -10.6573 0 -0 4.63529 PRESSURE: 1602200 -11484.1 379.114 271.742 379.114 -11768.7 -650.317 270.743 -651.561 -13380 GPRESSURE: 1602200 383.86 119.195 180.014 215.736 327.785 -361.499 308.532 -391.886 -1389.84 PRESSAVG: 1602200 691.791 148.761 261.7 148.761 562.843 -153.677 260.811 -150.525 -1155.35 GPRESSAVG: 1602200 696.601 158.715 251.897 144.395 566.239 -160.68 263.581 -133.428 -1144.83 ENERGY: 1602200 6435.4673 12199.9862 4961.9165 264.1796 -113774.0014 1215.2551 3.4339 0.0000 35249.9959 -53443.7670 308.8385 -88693.7629 -53261.3604 308.4533 -12210.9277 -226.0651 454385.9402 33.0951 39.3364 SMD 1602300 -16.0166 -7.70335 -10.1043 0 0 -187.841 PRESSURE: 1602300 -10829.1 369.776 638.437 369.776 -11590.1 -291.574 641.605 -287.681 -13505.3 GPRESSURE: 1602300 1254.92 320.951 409.099 253.488 819.896 -226.47 483.908 -216.548 -1200.27 PRESSAVG: 1602300 688.316 197.973 255.839 197.973 641.735 -146.359 259.913 -145.764 -1282.14 GPRESSAVG: 1602300 687.648 197.426 257.778 203.809 654.06 -140.513 255.51 -152.596 -1286.19 ENERGY: 1602300 6375.4182 12248.8635 4991.6389 241.5226 -113650.2019 1186.4523 3.4594 0.0000 35066.7326 -53536.1146 307.2329 -88602.8472 -53354.6123 308.2752 -11974.8297 291.5156 454436.7406 15.9699 18.5058 SMD 1602400 -16.0464 -7.57782 -10.4244 0 0 -76.976 PRESSURE: 1602400 -11839.6 509.975 170.878 509.975 -12131.8 -23.3929 169.175 -22.601 -13683.9 GPRESSURE: 1602400 581.734 343.833 -57.7476 385.514 236.156 -130.687 36.9198 49.8793 -1493.87 PRESSAVG: 1602400 632.317 217.763 166.075 217.763 558.741 -97.4114 165.879 -93.8179 -1157.12 GPRESSAVG: 1602400 632.186 219.534 166.366 217.56 553.149 -98.8591 169.755 -97.7877 -1152.63 ENERGY: 1602400 6465.0140 12255.4918 4928.3323 225.9903 -113441.1473 1087.4688 3.9619 0.0000 34989.7187 -53485.1694 306.5582 -88474.8881 -53299.4331 307.7343 -12551.7926 -225.3251 454958.5827 11.3133 10.9003 SMD 1602500 -15.9438 -7.12502 -10.8519 0 -0 71.167 PRESSURE: 1602500 -11696.8 514.111 311.257 514.111 -11434.6 -222.817 309.568 -233.085 -13580.5 GPRESSURE: 1602500 563.01 491.951 78.8531 330.038 792.194 -247.192 63.9033 -239.058 -1322.73 PRESSAVG: 1602500 652.539 268.38 114.324 268.38 589.901 -160.323 113.566 -164.602 -1233.25 GPRESSAVG: 1602500 659.65 264.399 124.895 264.528 580.64 -167.043 106.401 -157.262 -1233.12 ENERGY: 1602500 6311.7051 12356.7254 4931.9190 258.9606 -113724.4306 1200.5840 3.1160 0.0000 35161.6120 -53499.8085 308.0642 -88661.4205 -53306.7949 307.3829 -12237.2745 10.8254 454775.6848 3.0633 2.3906 SMD 1602600 -16.1483 -7.27849 -10.7966 0 -0 51.623 PRESSURE: 1602600 -11857.2 -85.82 191.912 -85.82 -11965.4 -440.152 188.536 -436.266 -13593.4 GPRESSURE: 1602600 563.776 80.0402 21.1812 -119.976 560.438 -374.557 -44.4686 -409.629 -1225.59 PRESSAVG: 1602600 630.629 181.625 117.9 181.625 529.202 -182.849 115.835 -183.381 -1271.02 GPRESSAVG: 1602600 623.083 187.393 112.864 186.708 544.523 -185.339 119.108 -179.281 -1280.49 ENERGY: 1602600 6439.1910 12246.6550 5010.6484 249.8617 -113645.8221 1100.2993 3.2849 0.0000 35039.1118 -53556.7700 306.9909 -88595.8818 -53368.0904 307.7494 -12472.0230 -33.7933 455493.0261 -37.0627 -37.6273 SMD 1602700 -16.1716 -7.63894 -10.6121 0 0 -12.8252 PRESSURE: 1602700 -12331.3 8.33656 125.442 8.33656 -11769.6 -115.175 118.966 -110.738 -13866.5 GPRESSURE: 1602700 272.887 -14.2741 -49.3921 131.48 543.443 -62.926 41.2974 46.1782 -1347.29 PRESSAVG: 1602700 589.462 107.22 58.1029 107.22 643.889 -77.9976 52.9984 -75.0287 -1347.69 GPRESSAVG: 1602700 584.004 101.337 55.3207 105.349 635.837 -64.2525 57.223 -77.3309 -1345.24 ENERGY: 1602700 6465.4765 12341.9600 5031.4489 235.5531 -113763.7665 1224.8205 2.7444 0.0000 34922.2208 -53539.5424 305.9668 -88461.7632 -53356.6461 307.0974 -12655.7775 -176.9853 455134.7338 -38.1141 -41.8008 SMD 1602800 -15.5886 -7.60193 -10.6271 0 0 -7.95558 PRESSURE: 1602800 -12208.5 137.823 292.643 137.823 -11730.6 -133.736 290.767 -134.153 -13535.3 GPRESSURE: 1602800 82.8639 100.903 345.853 146.565 406.845 -178.16 280.442 -199.693 -1468.5 PRESSAVG: 1602800 541.096 113.99 0.44341 113.99 732.656 -142.575 -3.86164 -142.552 -1163.74 GPRESSAVG: 1602800 533.057 116.813 -5.52228 113.441 732.746 -145.461 3.80126 -147.37 -1168.01 ENERGY: 1602800 6372.4648 12248.3184 4983.5693 237.4562 -113365.8679 1174.5997 2.0021 0.0000 34825.3044 -53522.1529 305.1177 -88347.4573 -53340.7783 307.5004 -12491.4870 -326.2655 456122.1460 36.6699 32.5982 SMD 1602900 -15.1298 -7.48495 -10.3756 0 0 -95.6827 PRESSURE: 1602900 -12056.9 14.2972 38.3083 14.2972 -11467.9 232.785 37.4603 233.608 -12941.8 GPRESSURE: 1602900 354.334 -59.595 -76.448 75.8448 737.076 -36.3718 -86.5847 -93.0394 -1087.4 PRESSAVG: 1602900 443.4 65.9967 131.097 65.9967 584.727 20.8636 129.391 20.171 -1076.84 GPRESSAVG: 1602900 453.41 58.3724 139.951 69.4408 585.108 9.52967 123.712 21.3088 -1072.4 ENERGY: 1602900 6414.2689 12237.5099 4982.6564 246.8371 -113564.5070 1215.5267 2.2524 0.0000 34808.3584 -53657.0971 304.9692 -88465.4555 -53480.8429 307.2751 -12155.5063 1.3378 454823.9031 -16.2385 -11.2934 SMD 1603000 -14.998 -7.55343 -10.1152 0 0 -186.497 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1603000 -11756.3 55.3173 -39.2957 55.3173 -11914.4 114.834 -36.2211 112.843 -13408.2 GPRESSURE: 1603000 638.856 -155.963 112.805 37.9625 522.471 -30.8695 104.212 -107.781 -1395.9 PRESSAVG: 1603000 533.278 59.964 4.22676 59.964 695.507 -94.99 4.5357 -94.5357 -1215.34 GPRESSAVG: 1603000 538.324 66.1266 8.78547 55.8846 693.258 -94.2586 3.44245 -99.0807 -1214.54 TIMING: 1603000 CPU: 7878.86, 0.0229574/step Wall: 7878.86, 0.0229574/step, 36.0686 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1603000 6452.3288 12160.0444 4980.6579 243.5241 -113801.7635 1264.9826 2.6315 0.0000 35142.1655 -53555.4288 307.8938 -88697.5943 -53368.5333 307.0127 -12359.6035 -78.1917 453869.4653 4.4809 5.6793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1603000 WRITING COORDINATES TO DCD FILE AT STEP 1603000 WRITING COORDINATES TO RESTART FILE AT STEP 1603000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1603000 FINISHED WRITING RESTART VELOCITIES SMD 1603100 -15.2161 -7.85161 -10.4284 0 0 -78.0366 PRESSURE: 1603100 -11896.8 -159.36 33.2784 -159.36 -11875.4 -32.5439 37.4022 -31.8397 -13565.7 GPRESSURE: 1603100 355.009 17.965 48.6757 -226.548 433.787 -31.2427 205.772 -24.7886 -1383.46 PRESSAVG: 1603100 560.729 27.0826 99.9788 27.0826 711.584 -0.619783 103.587 1.95222 -1238.82 GPRESSAVG: 1603100 564.21 25.9605 99.1612 34.0307 713.939 -4.44265 103.231 3.90841 -1238.64 ENERGY: 1603100 6364.2540 12168.5441 5034.7629 246.4939 -113458.2995 886.5771 2.3520 0.0000 35206.7550 -53548.5605 308.4597 -88755.3156 -53356.3028 307.7212 -12445.9669 -198.2224 454201.5194 11.1639 13.1681 SMD 1603200 -15.3275 -7.42834 -10.3396 0 0 -109.236 PRESSURE: 1603200 -12233 40.4741 276.231 40.4741 -12273.6 -122.085 278.461 -122.135 -13832.3 GPRESSURE: 1603200 94.3452 -72.1385 116.883 180.229 -48.2997 18.7529 300.497 -43.4333 -1953.26 PRESSAVG: 1603200 539.255 137.921 85.3043 137.921 652.342 -139.032 85.3368 -141.951 -1137.5 GPRESSAVG: 1603200 538.706 150.714 75.4483 133.626 646.095 -123.44 87.0416 -143.336 -1133.76 ENERGY: 1603200 6437.7540 12217.5326 4977.4172 247.2303 -113389.9506 824.4198 3.3380 0.0000 35162.4457 -53519.8130 308.0715 -88682.2587 -53334.5811 307.7667 -12779.6332 -635.7387 454819.1397 18.0328 17.0130 LDB: ============= START OF LOAD BALANCING ============== 7891.05 LDB: ============== END OF LOAD BALANCING =============== 7891.05 SMD 1603300 -15.5052 -7.40318 -10.78 0 -0 43.4353 PRESSURE: 1603300 -11780.8 -332.244 184.826 -332.244 -11571.1 15.9181 183.218 5.53169 -13451.1 GPRESSURE: 1603300 838.31 -83.5034 -26.836 -215.841 518.547 8.62447 241.926 57.2594 -1208.21 PRESSAVG: 1603300 562.96 57.4925 138.53 57.4925 639.063 -19.774 139.049 -26.3698 -1220.76 GPRESSAVG: 1603300 559.981 38.9469 142.88 50.6311 639.191 -17.8944 141.372 -18.8031 -1219.15 ENERGY: 1603300 6399.2914 12201.7907 5013.3932 260.2550 -113816.1567 1262.4131 3.9587 0.0000 35145.2276 -53529.8270 307.9206 -88675.0546 -53343.4743 308.0831 -12267.6579 49.5485 454596.6223 -6.2461 -6.6585 LDB: ============= START OF LOAD BALANCING ============== 7893.35 LDB: TIME 7893.35 LOAD: AVG 1.50305 MAX 1.55117 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22234 LDB: TIME 7893.35 LOAD: AVG 1.50305 MAX 1.55117 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22234 LDB: ============== END OF LOAD BALANCING =============== 7893.35 SMD 1603400 -15.2007 -7.30246 -10.8066 0 -0 52.3164 PRESSURE: 1603400 -11448 101.567 64.0942 101.567 -11659.4 -42.1601 60.0866 -56.3693 -13208.7 GPRESSURE: 1603400 877.873 53.114 77.2149 -60.535 738.64 -54.5516 167.578 14.1681 -878.758 PRESSAVG: 1603400 576.071 70.1055 153.47 70.1055 543.427 -48.52 148.544 -61.6268 -1167.4 GPRESSAVG: 1603400 576.528 65.9864 160.028 77.7348 543.975 -52.8515 144.565 -62.2401 -1170.87 ENERGY: 1603400 6448.4539 12194.0392 4978.1237 258.7601 -113726.7033 1285.7840 2.5196 0.0000 35143.3691 -53415.6536 307.9043 -88559.0227 -53233.2384 308.5136 -12105.3713 245.9184 454150.7449 -15.9681 -16.7877 SMD 1603500 -15.3704 -7.45776 -10.6781 0 -0 7.31527 PRESSURE: 1603500 -11986.9 -57.4894 -129.926 -57.4894 -11856.7 -74.5696 -127.827 -92.225 -13543.5 GPRESSURE: 1603500 486.466 -189.918 -190.4 -105.444 700.341 211.395 71.7576 -58.2049 -1017.88 PRESSAVG: 1603500 578.674 53.9537 118.997 53.9537 652.271 61.07 119.578 48.2306 -1205.01 GPRESSAVG: 1603500 576.967 63.8413 118.173 49.8009 659.127 54.8947 120.239 52.496 -1204.48 ENERGY: 1603500 6514.7241 12191.5213 4980.4434 243.7872 -113732.2050 1285.7738 3.4339 0.0000 35051.5539 -53460.9674 307.0999 -88512.5213 -53281.7556 308.4817 -12462.3757 56.3083 454450.6700 8.6448 10.5391 SMD 1603600 -16.0784 -7.62314 -10.5607 0 0 -33.8013 PRESSURE: 1603600 -12167.8 -148.088 -46.7073 -148.088 -11780 96.7822 -40.0959 80.9452 -13486.3 GPRESSURE: 1603600 453.803 -241.791 -13.9734 -16.5603 579.081 -34.4348 18.4064 -0.498571 -822.065 PRESSAVG: 1603600 534.279 64.0538 -14.6425 64.0538 646.872 -29.6496 -8.98695 -44.1116 -1202.04 GPRESSAVG: 1603600 534.622 75.5601 -16.9171 65.8047 639.249 -25.8237 -3.79548 -49.7756 -1206.5 ENERGY: 1603600 6475.4796 12265.8975 4986.6866 244.7388 -113903.4039 1277.0638 3.6829 0.0000 35224.4756 -53425.3791 308.6149 -88649.8547 -53243.8036 308.6129 -12478.0276 70.2729 454774.6510 -6.9634 -10.8747 SMD 1603700 -16.4389 -7.24913 -10.6963 0 -0 12.9486 PRESSURE: 1603700 -12097.2 -22.7465 94.4332 -22.7465 -12005.4 157.74 98.2024 147.358 -13909.8 GPRESSURE: 1603700 164.233 -94.347 -19.6424 -0.110344 192.719 -5.58238 124.631 -82.1604 -1575.2 PRESSAVG: 1603700 670.177 -15.7355 31.2718 -15.7355 677.918 20.8752 36.0355 9.35826 -1172.89 GPRESSAVG: 1603700 668.883 -20.6563 23.6984 -17.465 676.592 26.7176 43.1253 9.43149 -1173.88 ENERGY: 1603700 6490.1918 12258.1277 4990.2402 242.8292 -113347.6621 919.6098 2.1840 0.0000 35058.7069 -53385.7724 307.1626 -88444.4793 -53194.3815 308.7009 -12670.7740 -406.0814 455828.5689 58.4003 57.1969 SMD 1603800 -16.4093 -7.27194 -10.4656 0 0 -67.5193 PRESSURE: 1603800 -11235.6 148.186 178.145 148.186 -11918 436.923 181.926 430.559 -13463.6 GPRESSURE: 1603800 567.51 67.9366 24.6965 15.9969 443.08 207.252 166.838 251.268 -1197.46 PRESSAVG: 1603800 586.035 1.45339 80.1629 1.45339 553.106 50.5682 81.5934 41.6375 -1214 GPRESSAVG: 1603800 575.082 -3.80755 80.3172 2.86152 553.866 47.6086 79.2963 36.441 -1207.08 ENERGY: 1603800 6412.2205 12338.8963 4977.8639 266.5117 -113618.0250 1186.6247 2.4856 0.0000 35097.2867 -53336.1356 307.5006 -88433.4223 -53151.0362 308.6173 -12205.7218 -62.2896 454963.5831 -24.9529 -26.0426 SMD 1603900 -15.9912 -7.9863 -10.3157 0 0 -119.953 PRESSURE: 1603900 -11685.9 -175.672 310.97 -175.672 -12111.9 -41.9907 310.392 -52.2805 -13397.9 GPRESSURE: 1603900 512.493 5.44041 110.206 85.455 85.0328 -55.2644 152.242 -150.617 -1190.2 PRESSAVG: 1603900 613.283 45.3087 163.123 45.3087 517.436 45.4353 166.16 38.404 -1050.16 GPRESSAVG: 1603900 619.243 42.9548 176.943 55.9298 529.525 47.0304 157.333 37.3229 -1061.07 ENERGY: 1603900 6382.3960 12256.4437 4986.5363 233.2389 -113636.9828 1152.6886 3.6222 0.0000 35238.5245 -53383.5326 308.7380 -88622.0571 -53197.2958 308.9978 -12398.5667 -197.5565 455771.6613 26.8544 29.2335 SMD 1604000 -15.5234 -7.85773 -10.4127 0 0 -86.6202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1604000 -11254.5 -129.734 -31.4947 -129.734 -11529.2 15.0062 -34.0878 11.827 -13156.1 GPRESSURE: 1604000 989.328 -50.4354 42.168 212.758 730.282 123.359 -96.6732 3.5432 -1035.79 PRESSAVG: 1604000 595.252 123.361 98.0979 123.361 608.832 51.9953 97.5247 47.7565 -1280.59 GPRESSAVG: 1604000 606.419 129.576 84.724 116.695 591.676 47.8904 97.5861 60.5246 -1273.68 TIMING: 1604000 CPU: 7901.78, 0.0229292/step Wall: 7901.78, 0.0229292/step, 36.0179 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1604000 6450.0249 12216.5071 4978.9450 267.6794 -113910.1011 1350.9053 3.5315 0.0000 35235.8415 -53406.6663 308.7145 -88642.5079 -53227.5499 309.4025 -11979.9446 227.9399 454188.8573 -25.5028 -25.1957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1604000 WRITING COORDINATES TO DCD FILE AT STEP 1604000 WRITING COORDINATES TO RESTART FILE AT STEP 1604000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1604000 FINISHED WRITING RESTART VELOCITIES SMD 1604100 -15.1606 -6.98794 -10.5131 0 0 -52.0871 PRESSURE: 1604100 -11384.4 139.722 218.243 139.722 -11645.5 25.0158 217.363 25.8254 -13376.2 GPRESSURE: 1604100 701.645 138.283 195.381 -84.4822 705.349 -48.8029 -57.2801 -71.3249 -1223.1 PRESSAVG: 1604100 628.689 25.2018 118.848 25.2018 541.302 -35.6331 117.074 -39.3333 -1226.06 GPRESSAVG: 1604100 613.177 21.0868 111.275 25.7857 551.916 -43.5475 119.666 -46.9608 -1224.57 ENERGY: 1604100 6377.2746 12189.4613 5062.8512 240.6349 -113837.4524 1243.4303 2.1529 0.0000 35243.2285 -53478.4187 308.7792 -88721.6472 -53288.6870 309.3865 -12135.3490 61.2989 454937.4389 -18.6886 -19.8267 SMD 1604200 -15.3152 -7.34091 -10.4304 0 0 -81.1682 PRESSURE: 1604200 -11288.6 262.787 300.88 262.787 -12232.1 195.384 300.472 211.574 -12903.1 GPRESSURE: 1604200 623.936 -43.1573 203.019 -61.9243 401.283 171.24 140.076 74.7196 -943.339 PRESSAVG: 1604200 563.228 123.977 76.4588 123.977 560.639 81.5865 74.9767 89.0733 -1096.77 GPRESSAVG: 1604200 556.463 136.022 91.3968 113.63 569.649 87.8843 76.7708 86.2655 -1100.57 ENERGY: 1604200 6318.2688 12281.9621 5008.4436 248.0190 -113792.9265 1308.5860 2.6060 0.0000 35245.0704 -53379.9705 308.7954 -88625.0409 -53189.9341 308.0091 -12141.2348 27.2931 455137.2304 9.0342 8.5141 SMD 1604300 -14.9543 -7.39108 -10.8924 0 -0 78.9919 PRESSURE: 1604300 -11627.3 466.769 265.173 466.769 -11427.4 -61.929 257.622 -49.8202 -13020.2 GPRESSURE: 1604300 567.918 145.076 337.632 283.426 709.476 -122.628 98.0309 -163.569 -819.963 PRESSAVG: 1604300 627.01 73.7127 190.584 73.7127 558.852 -48.718 189.625 -36.5697 -1157.51 GPRESSAVG: 1604300 641.82 66.553 190.794 62.4893 546.174 -45.4879 185.234 -36.5086 -1151.29 ENERGY: 1604300 6378.2582 12199.5766 5047.3878 235.5783 -113915.0118 1322.9236 2.2239 0.0000 35282.4147 -53446.6487 309.1226 -88729.0635 -53252.8277 308.6496 -12024.9670 152.4774 453756.6370 9.4521 12.2335 SMD 1604400 -14.9021 -7.34268 -11.071 0 -0 140.697 PRESSURE: 1604400 -11980.1 211.941 -18.4564 211.941 -11719.3 -131.666 -30.424 -115.487 -12827.2 GPRESSURE: 1604400 423.65 244.067 -34.3693 -11.6106 420.014 -94.0921 165.926 38.4271 -724.428 PRESSAVG: 1604400 500.75 98.9428 104.262 98.9428 553.45 -23.0815 93.5645 -9.49356 -1108.35 GPRESSAVG: 1604400 505.73 90.0326 99.7075 124.452 550.932 -18.545 89.715 -15.7364 -1110.69 ENERGY: 1604400 6415.2677 12275.4852 5060.1219 219.5536 -113493.7649 1011.9852 3.6820 0.0000 35171.6544 -53336.0148 308.1522 -88507.6692 -53144.0140 308.8011 -12175.5477 39.7454 454506.1094 -18.0512 -18.0092 SMD 1604500 -15.5068 -7.66836 -10.5566 0 0 -38.3371 PRESSURE: 1604500 -11914.8 235.577 93.4811 235.577 -11832.2 127.837 86.0096 147.023 -13404.8 GPRESSURE: 1604500 582.975 -94.7566 26.5615 -0.596214 495.635 -36.463 230.136 32.2263 -1158.51 PRESSAVG: 1604500 567.444 32.8225 35.0581 32.8225 558.895 29.1917 29.2911 46.0075 -1157.96 GPRESSAVG: 1604500 560.465 36.9478 31.0737 27.2546 566.22 17.9781 27.8174 52.5995 -1158.28 ENERGY: 1604500 6526.4169 12256.5075 5015.6901 242.8011 -113789.3400 1373.2878 3.8769 0.0000 34953.6899 -53417.0697 306.2425 -88370.7596 -53236.6970 307.6631 -12383.9118 -26.6338 453499.5228 -10.5415 -10.5302 SMD 1604600 -15.2396 -7.54505 -10.8228 0 -0 53.7921 PRESSURE: 1604600 -11450.9 43.096 -199.681 43.096 -11429.7 -598.324 -202.69 -585.365 -13346.2 GPRESSURE: 1604600 654.736 -16.851 -165.997 153.935 763.674 -371.762 -249.762 -367.156 -1162.18 PRESSAVG: 1604600 657.732 76.3549 -51.1547 76.3549 550.077 -20.5385 -56.1657 -3.93007 -1172.86 GPRESSAVG: 1604600 664.006 78.2757 -46.3751 66.3111 544.169 -12.9149 -53.3678 1.76124 -1172.12 ENERGY: 1604600 6390.4035 12285.0552 5035.0258 235.1731 -113824.4765 1271.0929 2.7792 0.0000 35161.5872 -53443.3595 308.0640 -88604.9467 -53260.9713 308.7660 -12075.6068 85.4095 453543.5945 11.6512 12.0183 SMD 1604700 -15.1226 -7.79169 -11.0018 0 -0 115.621 PRESSURE: 1604700 -11658.5 -36.9164 -80.3654 -36.9164 -12145.2 -428.891 -86.5023 -424.361 -13830.5 GPRESSURE: 1604700 644.052 57.1096 -12.9485 59.5214 504.844 -175.184 -26.4588 -350.106 -1513.01 PRESSAVG: 1604700 692.027 57.5811 -11.3498 57.5811 674.683 -132.108 -16.3456 -123.01 -1367.2 GPRESSAVG: 1604700 687.881 50.9912 -19.6744 65.0971 674.916 -135.501 -22.0709 -128.258 -1368.25 ENERGY: 1604700 6431.2896 12246.3393 5056.8382 267.3247 -113835.9009 1231.3972 2.1728 0.0000 35246.3362 -53354.2029 308.8065 -88600.5391 -53167.2774 309.0928 -12544.7347 -121.3722 454923.5751 -0.1624 -1.8177 SMD 1604800 -15.1409 -8.05722 -10.2528 0 0 -144.925 PRESSURE: 1604800 -11541.6 -420.258 104.207 -420.258 -11868.7 -1.80281 99.3254 -10.581 -13136.1 GPRESSURE: 1604800 587.055 -149.869 205.163 -57.7542 590.697 182.182 -26.5176 165.228 -1114.42 PRESSAVG: 1604800 596.895 -65.0454 -63.1447 -65.0454 645.638 -37.987 -70.9827 -41.6491 -1256.14 GPRESSAVG: 1604800 597.234 -48.2663 -55.698 -63.6356 650.578 -40.5074 -72.8408 -41.5162 -1263.22 ENERGY: 1604800 6417.1214 12205.2927 5071.5905 253.8749 -113647.5174 1282.7200 3.0344 0.0000 35212.3515 -53201.5321 308.5087 -88413.8836 -53011.7661 309.3303 -12182.1468 21.1102 454948.2815 -4.5346 -5.1347 SMD 1604900 -15.2407 -7.8784 -10.0687 0 0 -209.241 PRESSURE: 1604900 -10989.6 20.6478 -37.0382 20.6478 -11587.1 24.7047 -33.3777 18.1906 -13106.9 GPRESSURE: 1604900 848.533 109.182 95.865 195.275 459.474 9.11717 -103.453 -45.6692 -1037.26 PRESSAVG: 1604900 567.693 -28.4198 16.7495 -28.4198 570.352 21.9018 16.0922 15.0716 -1133.75 GPRESSAVG: 1604900 560.457 -31.7137 15.8846 -38.0566 566.083 18.3569 28.4768 26.791 -1124.44 ENERGY: 1604900 6456.0418 12242.3149 5076.3001 234.2245 -113474.4456 1215.4902 1.9695 0.0000 35034.8610 -53213.2437 306.9537 -88248.1046 -53028.8378 309.0455 -11894.5299 90.2473 455101.1429 1.4307 0.6997 SMD 1605000 -15.7345 -7.6446 -10.873 0 -0 69.8125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1605000 -11807.3 244.085 361.459 244.085 -11820.5 211.224 364.371 205.3 -13461 GPRESSURE: 1605000 548.317 411.979 227.677 381.797 580.125 34.4704 257.173 -121.388 -1535.73 PRESSAVG: 1605000 623.774 -4.14329 101.685 -4.14329 590.152 70.8152 105.121 68.323 -1278.21 GPRESSAVG: 1605000 637.246 -7.17601 102.761 -4.07144 592.076 72.5949 105.3 67.3648 -1279.44 TIMING: 1605000 CPU: 7924.66, 0.0228805/step Wall: 7924.66, 0.0228805/step, 35.9351 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1605000 6460.3783 12141.0255 5055.8621 234.4356 -113541.4186 1151.9554 1.2974 0.0000 35293.0820 -53203.3823 309.2160 -88496.4643 -53017.8570 309.4763 -12362.9383 -135.7639 455114.6824 -21.4266 -16.7069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1605000 WRITING COORDINATES TO DCD FILE AT STEP 1605000 WRITING COORDINATES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART VELOCITIES SMD 1605100 -16.1007 -7.37487 -10.6333 0 0 -13.8067 PRESSURE: 1605100 -11852.2 181.841 75.4887 181.841 -11680.2 233.924 79.0476 220.276 -13335.9 GPRESSURE: 1605100 377.238 46.1011 132.708 -56.1745 535.426 50.7078 176.197 60.0108 -1232.95 PRESSAVG: 1605100 646.064 71.5719 35.6251 71.5719 682.709 180.731 37.8616 170.71 -1198.76 GPRESSAVG: 1605100 640.41 62.2426 35.1197 77.1797 683.725 189.6 40.1051 156.76 -1200.09 ENERGY: 1605100 6336.5581 12296.8735 5108.9794 259.6380 -113393.8872 1049.0478 0.7680 0.0000 35137.6187 -53204.4037 307.8540 -88342.0224 -53022.5798 308.8976 -12289.4632 -106.7635 455803.6052 43.3385 41.3469 SMD 1605200 -15.9893 -7.43729 -10.6088 0 0 -22.6592 PRESSURE: 1605200 -11155.7 168.49 213.33 168.49 -11531.1 1.7373 213.863 -14.7816 -13440.5 GPRESSURE: 1605200 997.804 93.9135 278.651 56.292 503.129 174.939 295.416 124.172 -1366.07 PRESSAVG: 1605200 671.181 15.2059 92.779 15.2059 524.25 -6.8374 96.3672 -20.9762 -1231.11 GPRESSAVG: 1605200 666.758 17.3017 102.986 13.0667 525.846 -4.00303 87.094 -16.0544 -1232.08 ENERGY: 1605200 6388.6626 12325.4949 5065.9742 245.0589 -113528.6307 1145.0183 0.9448 0.0000 35179.9556 -53177.5215 308.2249 -88357.4771 -52990.2702 308.4279 -12042.4191 44.9542 455552.7003 -11.8932 -13.1597 SMD 1605300 -15.0923 -7.55911 -10.8595 0 -0 64.1057 PRESSURE: 1605300 -11642.2 173.116 -162.642 173.116 -11720.7 104.431 -170.454 86.1666 -14092.1 GPRESSURE: 1605300 682.881 10.7609 -95.2737 -2.25801 615.66 183.157 176.937 98.8027 -1472.38 PRESSAVG: 1605300 647.36 9.05792 147.241 9.05792 571.609 9.06619 143.845 -9.49868 -1267.45 GPRESSAVG: 1605300 648.665 10.4791 138.539 8.50307 565.971 0.588986 141.549 -4.08588 -1264.95 ENERGY: 1605300 6457.2757 12245.7714 5067.9953 252.0702 -113766.5855 1300.6315 1.8489 0.0000 35252.2773 -53188.7152 308.8585 -88440.9925 -53001.9859 309.2949 -12485.0013 -57.9447 454756.9609 -16.1597 -16.7717 SMD 1605400 -15.0508 -7.28883 -10.7501 0 -0 25.7473 PRESSURE: 1605400 -11948.2 312.1 -158.617 312.1 -11500.1 -87.3197 -162.833 -87.4546 -13560.4 GPRESSURE: 1605400 865.475 113.711 146.71 199.407 942.291 20.7401 -16.4883 9.93513 -1011.21 PRESSAVG: 1605400 722.061 18.9334 -8.45778 18.9334 670.233 35.9102 -15.2509 27.6923 -1324.24 GPRESSAVG: 1605400 718.141 11.8979 -10.4194 17.9245 675.507 36.6719 -8.00419 29.1413 -1334.02 ENERGY: 1605400 6515.7355 12381.7724 5016.5486 252.6493 -113812.0133 1306.7409 2.7097 0.0000 35216.4099 -53119.4472 308.5443 -88335.8570 -52932.4614 308.9927 -12336.2094 265.5175 453863.9162 22.6829 19.8775 SMD 1605500 -15.4376 -7.47237 -10.6166 0 0 -20.9756 PRESSURE: 1605500 -12093.2 21.0919 -250.707 21.0919 -11784.9 169.388 -251.471 170.849 -13647.7 GPRESSURE: 1605500 471.485 -105.089 125.667 30.3559 500.522 112.467 -96.945 167.578 -1432.65 PRESSAVG: 1605500 623.977 56.532 103.844 56.532 638.918 32.9 102.43 35.5095 -1279.23 GPRESSAVG: 1605500 628.869 65.0826 111.77 64.6597 630.167 34.2316 97.1584 33.5729 -1280.16 ENERGY: 1605500 6389.9852 12262.9816 5035.2738 243.2001 -113560.3007 1279.8678 3.7362 0.0000 35270.7340 -53074.5219 309.0202 -88345.2558 -52880.6685 309.4483 -12508.6065 -153.5495 454271.4968 -5.4443 -7.0427 SMD 1605600 -15.4804 -7.48621 -10.2527 0 0 -147.736 PRESSURE: 1605600 -11290.6 -46.6274 -51.5082 -46.6274 -12281.1 -35.4195 -44.0628 -36.7077 -13565.5 GPRESSURE: 1605600 618.305 -64.8408 140.863 -36.8809 334.068 -68.9889 150.574 -160.57 -1532.45 PRESSAVG: 1605600 668.169 -28.8856 153.361 -28.8856 516.17 106.669 155.009 106.317 -1246 GPRESSAVG: 1605600 666.961 -24.4995 143.912 -34.6789 526.307 101.858 158.226 102.679 -1244.44 ENERGY: 1605600 6512.0024 12295.9259 5061.0803 224.7753 -113463.7690 1041.8614 2.8771 0.0000 35188.3428 -53136.9039 308.2984 -88325.2467 -52948.1842 309.0697 -12379.0732 -193.3587 454234.2794 -20.5527 -17.0569 SMD 1605700 -15.5615 -7.13595 -10.284 0 0 -137.214 PRESSURE: 1605700 -11446.1 -177.552 -248.251 -177.552 -11427.9 -240.978 -243.353 -249.668 -13657.1 GPRESSURE: 1605700 542.269 -5.07761 100.564 118.227 648.524 -91.4558 -74.8286 -24.3119 -1405.47 PRESSAVG: 1605700 779.805 -19.9982 1.7998 -19.9982 608.355 115.324 6.58348 112.082 -1378.38 GPRESSAVG: 1605700 769.621 -23.2546 3.68911 -15.0208 609.973 128.629 4.45867 104.518 -1379.52 ENERGY: 1605700 6481.6613 12357.3087 5032.9328 233.4779 -113606.0606 1185.5799 2.3610 0.0000 35197.9760 -53114.7630 308.3828 -88312.7391 -52938.5072 309.3293 -12177.0296 -71.5600 453487.6586 3.2605 0.0254 SMD 1605800 -15.8687 -6.97782 -10.7963 0 -0 40.4108 PRESSURE: 1605800 -11559 -344.187 -180.693 -344.187 -11641.5 21.0766 -184.765 13.7267 -13586.7 GPRESSURE: 1605800 557.687 -69.358 -99.3011 -26.5583 659.767 165.097 -109.902 -32.2174 -1592.66 PRESSAVG: 1605800 701.981 -43.845 15.0998 -43.845 543.756 42.6091 15.7449 34.2609 -1357.14 GPRESSAVG: 1605800 713.56 -43.7994 16.3175 -43.143 537.177 31.2478 18.1646 53.6386 -1356.27 ENERGY: 1605800 6476.6598 12162.7602 5030.0276 234.4779 -113447.4679 978.5299 3.5729 0.0000 35415.9274 -53145.5123 310.2923 -88561.4396 -52954.1989 309.1960 -12262.3869 -125.0672 454387.2730 -37.1348 -35.1779 SMD 1605900 -16.1466 -6.94182 -11.0365 0 -0 123.513 PRESSURE: 1605900 -10554.8 -184.189 -259.081 -184.189 -11644.7 214.386 -267.07 205.295 -13213.7 GPRESSURE: 1605900 1200.44 119.059 -77.1199 -66.1045 728.208 127.272 39.5803 77.6945 -1267.43 PRESSAVG: 1605900 781.585 38.4537 87.5402 38.4537 494.283 61.7759 84.0345 51.9339 -1212.03 GPRESSAVG: 1605900 777.564 42.0547 82.6008 37.2343 499.858 74.1159 88.8165 33.395 -1207.83 ENERGY: 1605900 6494.3287 12206.3847 5022.6779 242.2514 -113533.1051 1221.5942 4.5940 0.0000 35204.7825 -53136.4917 308.4424 -88341.2742 -52951.1462 308.8749 -11804.4132 220.4062 454545.0366 21.2806 23.1981 SMD 1606000 -16.2042 -7.12743 -10.5708 0 0 -38.64 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1606000 -12145.8 111.147 -98.4562 111.147 -12345 -30.1307 -96.8094 -27.9206 -13401.1 GPRESSURE: 1606000 157.164 234.582 -47.9063 103.579 95.7952 209.026 -144.616 99.9655 -1508.4 PRESSAVG: 1606000 701.156 73.8127 38.6726 73.8127 527.275 92.7809 35.398 88.758 -1275.68 GPRESSAVG: 1606000 705.527 69.1101 45.4241 71.2409 524.355 84.7508 25.9763 94.0856 -1272.39 TIMING: 1606000 CPU: 7947.56, 0.0228922/step Wall: 7947.56, 0.0228922/step, 35.9472 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1606000 6365.0844 12315.2353 5056.2844 261.0467 -113598.0114 1252.7499 3.6783 0.0000 35202.7296 -53141.2027 308.4244 -88343.9324 -52949.4266 308.9327 -12630.6193 -418.4803 454439.3343 -15.7484 -14.1700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1606000 WRITING COORDINATES TO DCD FILE AT STEP 1606000 WRITING COORDINATES TO RESTART FILE AT STEP 1606000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1606000 FINISHED WRITING RESTART VELOCITIES SMD 1606100 -16.1031 -7.39595 -10.3321 0 0 -121.894 PRESSURE: 1606100 -11642.8 477.212 289.425 477.212 -11747.9 387.615 294.76 401.445 -13501.3 GPRESSURE: 1606100 775.397 114.733 263.016 194.843 721.947 363.587 222.089 331.652 -1146.54 PRESSAVG: 1606100 545.868 18.5541 150.249 18.5541 558.912 26.2384 153.011 33.4724 -1124.99 GPRESSAVG: 1606100 553.061 18.3007 152.618 15.2116 559.483 29.9311 158.211 31.9745 -1133.8 ENERGY: 1606100 6431.1724 12246.7835 5071.6620 253.6269 -113578.6355 1149.1378 3.1979 0.0000 35230.4847 -53192.5703 308.6676 -88423.0550 -53001.7959 308.2650 -12297.3435 116.9358 454426.3461 -6.7366 -7.0866 SMD 1606200 -15.8282 -7.65873 -10.3853 0 0 -103.764 PRESSURE: 1606200 -11412 313.85 -195.51 313.85 -12116.5 -11.0549 -189.999 0.915453 -13258.5 GPRESSURE: 1606200 722.994 28.267 -99.0123 17.6368 340.454 -103.665 -42.4574 -124.45 -1165.88 PRESSAVG: 1606200 641.934 -11.2147 122.269 -11.2147 575.587 -5.40397 127.858 10.3147 -1176.98 GPRESSAVG: 1606200 638.709 -14.6472 111.254 -3.27937 569.533 -8.92934 125.835 14.7818 -1169.44 ENERGY: 1606200 6423.9400 12225.4661 5017.8690 242.4189 -113473.5804 1256.6782 2.2124 0.0000 35057.4118 -53247.5840 307.1512 -88304.9958 -53062.6146 308.2749 -12262.3602 -34.1433 454255.9051 13.5147 12.9343 SMD 1606300 -15.6707 -7.73396 -10.5072 0 0 -61.7595 PRESSURE: 1606300 -11368.1 51.477 -189.159 51.477 -12019.6 -250.019 -185.566 -258.402 -12719.5 GPRESSURE: 1606300 822.812 4.05399 57.9625 53.0574 654.63 -98.6252 20.9317 -41.2245 -828.649 PRESSAVG: 1606300 554.82 22.1863 159.945 22.1863 488.066 -31.3067 166.631 -30.3461 -1133.38 GPRESSAVG: 1606300 549.617 37.0974 169.003 29.9838 500.393 -25.2239 167.507 -31.2214 -1136.36 ENERGY: 1606300 6377.1368 12175.6879 5033.7453 232.8339 -113787.4007 1420.0690 2.8824 0.0000 35326.9621 -53218.0833 309.5129 -88545.0454 -53032.1160 308.5392 -12035.7494 216.2642 453746.0588 -30.1645 -28.7817 SMD 1606400 -15.4699 -7.69526 -10.6963 0 -0 3.5932 PRESSURE: 1606400 -11680.4 -90.6124 -167.341 -90.6124 -11270.8 -452.199 -159.49 -456.271 -12666.5 GPRESSURE: 1606400 898.832 58.8388 -146.962 7.18519 707.816 -197.764 39.3064 -453.294 -543.315 PRESSAVG: 1606400 540.637 98.5554 147.401 98.5554 624.37 -14.4884 151.479 -17.1742 -1082.02 GPRESSAVG: 1606400 544.8 94.6112 136.911 89.3988 627.715 -22.6356 151.119 -16.2106 -1086.61 ENERGY: 1606400 6390.8895 12341.8015 4988.8877 252.4142 -113719.4393 1353.5792 3.1177 0.0000 35207.5901 -53181.1594 308.4670 -88388.7495 -52993.9450 308.7357 -11872.5708 354.4443 454506.1564 27.6622 28.6357 SMD 1606500 -15.3479 -7.52882 -10.8949 0 -0 72.2084 PRESSURE: 1606500 -12230.9 266.421 -17.6483 266.421 -12356.3 -185.032 0.711167 -200.32 -13202.7 GPRESSURE: 1606500 372.21 337.786 -42.4969 151.739 78.8708 -89.5497 9.77171 -86.603 -1099.38 PRESSAVG: 1606500 620.542 -13.9424 45.4747 -13.9424 477.906 18.1704 58.12 7.78222 -1126 GPRESSAVG: 1606500 619.903 -21.8732 50.2153 -17.7671 474.637 15.3255 62.276 2.36781 -1117.83 ENERGY: 1606500 6495.7240 12220.7757 5080.5135 256.0893 -113673.7345 1213.8090 4.4768 0.0000 35204.9537 -53197.3926 308.4439 -88402.3463 -53014.3035 308.7302 -12596.6378 -216.0993 455314.0377 -9.1843 -7.7623 SMD 1606600 -15.7564 -7.42753 -10.6498 0 0 -13.274 PRESSURE: 1606600 -11597.9 -40.5959 288.742 -40.5959 -12043.5 130.438 311.442 111.304 -12810.9 GPRESSURE: 1606600 802.047 47.6648 400.311 -155.102 526.875 80.836 160.52 183.978 -922.132 PRESSAVG: 1606600 649.222 18.0662 240.462 18.0662 414.861 -24.7956 261.3 -43.6281 -1062.24 GPRESSAVG: 1606600 641.178 24.7761 231.247 17.9866 408.998 -15.23 257.845 -42.4525 -1061.46 ENERGY: 1606600 6437.5286 12324.0247 5065.7904 262.0364 -113615.0147 1239.4946 3.3354 0.0000 35128.3141 -53154.4905 307.7724 -88282.8046 -52970.4139 309.0935 -12150.7793 135.5967 455610.4894 0.6139 -3.7603 SMD 1606700 -15.9355 -7.78716 -10.665 0 0 -8.34358 PRESSURE: 1606700 -12223.1 353.949 219.087 353.949 -12422.3 -19.4503 240.573 -28.4497 -14196.6 GPRESSURE: 1606700 169.137 302.277 142.309 372.987 200.775 -171.526 352.604 -69.8436 -2058.78 PRESSAVG: 1606700 655.701 66.2135 51.7663 66.2135 523.323 28.3572 75.0404 13.0144 -1136.68 GPRESSAVG: 1606700 653.264 71.6713 67.6705 67.7273 526.255 25.2775 71.6374 21.8138 -1138.82 ENERGY: 1606700 6528.8369 12261.2863 5059.9126 236.5188 -113507.9514 1139.7022 3.7254 0.0000 35159.8241 -53118.1452 308.0485 -88277.9693 -52929.9307 309.3689 -12947.3329 -562.9553 455714.3177 14.1142 13.5676 SMD 1606800 -15.2409 -7.81765 -10.8713 0 -0 62.9901 PRESSURE: 1606800 -11586.4 264.918 649.28 264.918 -11600.4 -135.106 659.08 -134.586 -13113.7 GPRESSURE: 1606800 546.474 263.407 244.178 137.377 744.989 -371.217 504.252 -157.677 -1152.64 PRESSAVG: 1606800 578.071 112.769 234.465 112.769 468.027 -11.6117 246.939 -13.8353 -1107.96 GPRESSAVG: 1606800 587.265 100.652 233.402 103.934 460.566 -19.5606 243.137 -10.3939 -1109.29 ENERGY: 1606800 6305.0937 12211.9388 5069.8159 242.8531 -113484.1480 1150.6545 2.1240 0.0000 35431.4800 -53070.1882 310.4286 -88501.6682 -52882.1743 309.4376 -12100.1315 46.2747 454509.5374 -20.6189 -20.4863 SMD 1606900 -15.4291 -7.72505 -10.7227 0 -0 11.0121 PRESSURE: 1606900 -11114.3 270.483 475.447 270.483 -11856.6 -23.5665 483.615 -22.4027 -13037.2 GPRESSURE: 1606900 904.768 219.879 522.046 200.158 428.872 -112.163 381.992 -92.5907 -1024.53 PRESSAVG: 1606900 590.998 187.591 164.606 187.591 526.592 -91.2711 173.939 -91.3037 -1099.12 GPRESSAVG: 1606900 584.961 184.549 166.148 195.092 535.979 -82.1547 170.547 -89.8807 -1101.27 ENERGY: 1606900 6417.0212 12347.1397 5035.2811 242.8544 -113500.6482 1165.4492 3.1989 0.0000 35216.0425 -53073.6612 308.5411 -88289.7037 -52889.5931 309.2552 -12002.7265 103.0379 454843.7551 6.1566 6.5562 SMD 1607000 -16.0214 -7.69774 -10.5398 0 0 -52.872 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1607000 -11703.1 48.7381 363.618 48.7381 -11435.8 246.06 368.216 250.94 -13096.6 GPRESSURE: 1607000 643.803 -55.7482 205.879 45.6441 840.208 160.35 171.566 333.576 -876.767 PRESSAVG: 1607000 530.393 124.865 192.822 124.865 573.952 -18.4384 200.872 -16.114 -1131.07 GPRESSAVG: 1607000 542.234 128.158 181.367 126.111 571.873 -16.015 223.641 -16.6989 -1135.97 TIMING: 1607000 CPU: 7970.51, 0.0229545/step Wall: 7970.51, 0.0229545/step, 36.0386 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1607000 6387.9719 12299.0096 5083.6005 241.9452 -113851.7524 1447.7471 3.4120 0.0000 35249.0825 -53138.9836 308.8305 -88388.0661 -52961.7541 308.7608 -12078.4959 202.4149 453382.6445 -8.9089 -7.2871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1607000 WRITING COORDINATES TO DCD FILE AT STEP 1607000 WRITING COORDINATES TO RESTART FILE AT STEP 1607000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1607000 FINISHED WRITING RESTART VELOCITIES SMD 1607100 -16.0188 -7.64606 -10.3827 0 0 -107.8 PRESSURE: 1607100 -11562.4 196.033 37.3722 196.033 -11760.8 -60.7431 43.98 -54.67 -12439.2 GPRESSURE: 1607100 876.762 148.668 -39.5112 -4.52479 906.537 10.5212 74.025 173.927 -491.593 PRESSAVG: 1607100 580.191 79.5037 190.149 79.5037 666.046 82.3847 195.577 86.5858 -1178.32 GPRESSAVG: 1607100 577.534 71.3236 202.239 77.1015 661.021 79.2658 185.088 71.0903 -1171.82 ENERGY: 1607100 6401.0990 12229.1056 4981.1193 262.0001 -113585.6558 1280.9544 2.8292 0.0000 35207.8999 -53220.6482 308.4697 -88428.5481 -53037.9756 309.2630 -11920.8147 430.5690 453762.2219 22.6404 22.2441 SMD 1607200 -16.0981 -7.86543 -10.7862 0 -0 32.0248 PRESSURE: 1607200 -11854 211.9 -111.449 211.9 -11924.2 -589.151 -106.164 -578.495 -13029.6 GPRESSURE: 1607200 576.425 156.132 12.7211 -17.5334 406.734 -416.905 136.366 -365.88 -1132.92 PRESSAVG: 1607200 568.62 150.029 208.265 150.029 536.135 -97.0129 215.6 -84.6014 -1136.53 GPRESSAVG: 1607200 564.048 162.547 193.271 140.325 537.375 -101.383 218.76 -74.4309 -1136.63 ENERGY: 1607200 6401.8790 12256.6368 5010.7465 257.4837 -113451.0884 1228.5433 2.7261 0.0000 35096.9458 -53196.1273 307.4976 -88293.0731 -53010.3424 308.7534 -12269.2625 -49.9209 454900.9953 -10.5916 -11.7359 LDB: ============= START OF LOAD BALANCING ============== 7982.74 LDB: ============== END OF LOAD BALANCING =============== 7982.74 SMD 1607300 -15.6721 -7.46413 -10.4291 0 0 -92.38 PRESSURE: 1607300 -11921.2 924.499 141.044 924.499 -11808.6 -208.112 136.507 -202.718 -13297.5 GPRESSURE: 1607300 584.07 628.38 298.792 360.322 753.969 -91.6776 321.019 115.913 -1351.36 PRESSAVG: 1607300 660.568 167.219 232.175 167.219 559.238 7.65008 233.376 12.3541 -1190.02 GPRESSAVG: 1607300 658.762 160.697 237.533 176.051 562.765 3.43855 224.569 19.0941 -1192.08 ENERGY: 1607300 6353.6647 12322.7426 5007.9491 232.9415 -113330.3717 1012.2505 1.6684 0.0000 35102.2618 -53296.8931 307.5442 -88399.1550 -53107.6769 307.8437 -12342.4355 -4.4387 454968.8119 9.9297 9.8147 LDB: ============= START OF LOAD BALANCING ============== 7985.02 LDB: TIME 7985.03 LOAD: AVG 1.50047 MAX 1.55458 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21955 LDB: TIME 7985.03 LOAD: AVG 1.50047 MAX 1.55458 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21955 LDB: ============== END OF LOAD BALANCING =============== 7985.03 SMD 1607400 -15.9362 -7.72834 -10.7547 0 -0 20.3766 PRESSURE: 1607400 -11540.2 798.982 -94.1593 798.982 -11717.6 -254.223 -93.4426 -252.594 -13279.3 GPRESSURE: 1607400 817.174 368.979 143.76 112.896 556.397 -135.821 -126.663 -45.322 -1210.85 PRESSAVG: 1607400 645.579 157.13 8.41176 157.13 580.053 -3.28462 8.44045 1.67768 -1181.48 GPRESSAVG: 1607400 641.121 157.117 2.93667 162.234 583.712 10.0719 16.099 3.40358 -1176.96 ENERGY: 1607400 6375.5688 12196.7129 5062.1430 242.0244 -113339.8005 1095.0933 1.4415 0.0000 35200.6774 -53166.1392 308.4064 -88366.8166 -52979.0569 309.0057 -12179.0521 54.2399 454594.2724 14.7174 15.9568 SMD 1607500 -16.3012 -7.35695 -10.9256 0 -0 79.4111 PRESSURE: 1607500 -11843.9 771.484 -10.9376 771.484 -11170.5 333.232 -7.58427 324.367 -13598.8 GPRESSURE: 1607500 248.515 216.769 122.953 288.97 586.961 57.4875 157.458 6.93739 -1500.56 PRESSAVG: 1607500 620.845 211.13 128.984 211.13 589.817 173.523 131.028 172.024 -1226.2 GPRESSAVG: 1607500 618.37 214.392 128.287 211.336 580.421 174.345 120.361 161.893 -1222.34 ENERGY: 1607500 6419.9806 12201.1140 5086.7966 238.1515 -113240.6008 968.1307 1.4280 0.0000 35044.1939 -53280.8054 307.0354 -88324.9993 -53099.4216 308.1297 -12204.3829 -221.6951 454688.1975 -5.1779 -7.8490 SMD 1607600 -16.5874 -7.12767 -10.7761 0 -0 27.1336 PRESSURE: 1607600 -11968.3 48.569 20.1371 48.569 -11827.9 293.88 27.7836 284.602 -13693.7 GPRESSURE: 1607600 -46.7665 87.6514 101.981 31.3459 347.539 210.458 68.7698 49.9754 -1581.13 PRESSAVG: 1607600 529.295 146.096 97.3871 146.096 631.676 98.8853 103.685 88.9851 -1204.4 GPRESSAVG: 1607600 531.678 154.418 110.704 142.485 635.721 86.2863 99.4748 84.7088 -1202.2 ENERGY: 1607600 6415.6611 12232.8709 5033.5576 240.7187 -113492.7984 1066.2279 2.1470 0.0000 35238.2763 -53263.3388 308.7359 -88501.6152 -53079.7578 308.4558 -12496.6179 -426.7850 454562.7082 -14.4776 -11.5999 SMD 1607700 -16.4555 -7.27633 -10.6244 0 0 -25.9277 PRESSURE: 1607700 -11829.1 302.203 -21.3518 302.203 -11355.5 349.9 -13.8269 338.421 -13007 GPRESSURE: 1607700 328.932 215.698 8.63506 124.411 965.945 263.663 132.87 366.074 -895.892 PRESSAVG: 1607700 480.467 124.562 93.1704 124.562 680.072 26.7061 98.8492 16.2809 -1150.68 GPRESSAVG: 1607700 491.951 121.068 82.8238 128.095 680.906 32.0743 106.28 20.471 -1154.87 ENERGY: 1607700 6411.9516 12262.8664 5072.9423 249.9322 -113424.5229 1069.0061 1.7805 0.0000 35089.0322 -53267.0115 307.4283 -88356.0437 -53083.4462 308.6341 -12063.8689 132.9953 455043.1142 3.2855 5.9961 SMD 1607800 -16.3817 -7.54042 -11.128 0 -0 148.68 PRESSURE: 1607800 -11948.3 192.981 267.268 192.981 -11999.3 41.8467 273.298 36.1088 -13389.3 GPRESSURE: 1607800 803.054 214.732 281.26 130.412 665.179 7.75346 191.386 -91.8109 -1044.84 PRESSAVG: 1607800 538.399 101.458 15.1694 101.458 668.511 78.9229 21.5691 70.1012 -1078.91 GPRESSAVG: 1607800 540.231 88.7251 29.032 101.742 676.42 81.707 29.6859 69.0287 -1083.47 ENERGY: 1607800 6403.6814 12233.1358 5019.6959 255.3378 -114033.9711 1581.9594 1.6029 0.0000 35246.4465 -53292.1115 308.8074 -88538.5580 -53108.7457 308.2537 -12445.6561 141.1304 453877.6598 42.6672 44.3947 SMD 1607900 -16.1587 -7.53793 -11.0157 0 -0 109.326 PRESSURE: 1607900 -11820.5 49.618 234.614 49.618 -11821.8 262.711 243.885 259.536 -12789 GPRESSURE: 1607900 739.049 156.318 51.3539 78.9311 696.267 53.083 -6.66621 211.02 -582.727 PRESSAVG: 1607900 502.107 185.066 150.426 185.066 585.15 55.4486 159.443 49.9214 -1154.42 GPRESSAVG: 1607900 498.217 203.185 143.05 187.44 574.434 58.0653 149.973 51.4265 -1147.29 ENERGY: 1607900 6367.0669 12203.7360 5072.5415 236.8398 -113755.7639 1358.9798 2.3280 0.0000 35193.6028 -53320.6691 308.3445 -88514.2719 -53136.3433 308.2271 -12143.7850 284.1966 454771.4572 -22.3891 -24.8795 SMD 1608000 -16.1904 -7.30392 -10.6353 0 0 -23.1634 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1608000 -12503.5 386.903 -53.0321 386.903 -12174.2 526.758 -49.9793 522.73 -13333 GPRESSURE: 1608000 84.457 102.216 -59.8087 154.423 220.393 382.643 63.9001 445.839 -1034.52 PRESSAVG: 1608000 541.474 187.739 155.885 187.739 548.999 100.758 162.44 97.8665 -1106.31 GPRESSAVG: 1608000 537.527 179.514 142.4 184.568 538.391 95.0741 166.294 93.7466 -1112.67 TIMING: 1608000 CPU: 7993.56, 0.0230445/step Wall: 7993.56, 0.0230445/step, 36.1734 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1608000 6351.2745 12306.7890 5075.5226 231.1222 -113588.7574 1114.0698 1.7960 0.0000 35218.5287 -53289.6547 308.5628 -88508.1834 -53101.9878 308.6647 -12670.2098 -243.2233 455011.9246 -5.2789 -12.2503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1608000 WRITING COORDINATES TO DCD FILE AT STEP 1608000 WRITING COORDINATES TO RESTART FILE AT STEP 1608000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1608000 FINISHED WRITING RESTART VELOCITIES SMD 1608100 -15.928 -7.24147 -10.487 0 0 -75.0528 PRESSURE: 1608100 -11731 362.203 280.152 362.203 -11943.6 86.3979 287.327 77.4908 -14022.9 GPRESSURE: 1608100 426.248 180.574 129.631 183.527 382.25 -26.3308 63.3681 125.163 -1612.85 PRESSAVG: 1608100 540.805 201.314 84.5039 201.314 507.013 164.284 90.375 158.425 -1180.99 GPRESSAVG: 1608100 531.336 199.093 96.0733 200.2 516.544 167.585 93.0025 163.608 -1181.93 ENERGY: 1608100 6435.6998 12275.8939 5121.8707 253.3115 -113833.7035 1303.7686 1.4635 0.0000 35065.0547 -53376.6407 307.2182 -88441.6955 -53192.1065 308.7944 -12565.8300 -268.1184 454934.6671 -44.3902 -44.6841 SMD 1608200 -15.829 -7.50859 -10.6022 0 0 -35.3643 PRESSURE: 1608200 -11010.7 254.172 -189.717 254.172 -11370.8 434.722 -184.747 425.091 -13101.1 GPRESSURE: 1608200 1244.48 237.018 -88.6356 106.494 966.976 361.971 -65.9236 277.358 -1068.44 PRESSAVG: 1608200 679.096 128.514 63.8592 128.514 574.14 55.2189 69.8898 49.9607 -1161.55 GPRESSAVG: 1608200 688.061 136.933 65.9056 137.675 568.227 57.0632 77.5233 44.5285 -1161.24 ENERGY: 1608200 6296.8409 12132.2952 5021.4502 250.1125 -113824.4001 1344.9910 1.1150 0.0000 35324.8615 -53452.7339 309.4945 -88777.5954 -53268.9773 308.3472 -11827.5184 381.0064 454522.9519 30.5603 31.6832 SMD 1608300 -15.7183 -6.99711 -10.6057 0 0 -34.5046 PRESSURE: 1608300 -11026 -55.8522 -173.985 -55.8522 -11505.3 49.4812 -165.367 42.2367 -13150.9 GPRESSURE: 1608300 1043.21 103.965 -14.9567 -68.7926 681.745 -94.9294 19.931 43.1586 -1245.32 PRESSAVG: 1608300 601.641 76.2091 10.8784 76.2091 650.883 31.2157 16.9673 21.7659 -1258.83 GPRESSAVG: 1608300 601.268 63.7797 14.1759 77.3149 653.27 28.7229 13.877 21.0682 -1262.22 ENERGY: 1608300 6361.9257 12071.2741 5044.5234 255.1973 -113574.6462 1177.8544 1.8575 0.0000 35221.1182 -53440.8956 308.5855 -88662.0138 -53258.2018 307.9244 -11894.0567 159.8776 454171.3043 -2.1036 -2.5616 SMD 1608400 -15.9775 -7.1179 -11.014 0 -0 106.983 PRESSURE: 1608400 -10937.5 -153.883 -299.104 -153.883 -11084.3 -155.846 -298.501 -152.314 -13096.4 GPRESSURE: 1608400 940.662 -8.12496 -72.2054 -86.6946 1016.73 2.7275 -167.992 -23.3284 -1030.9 PRESSAVG: 1608400 628.836 57.6801 -6.34925 57.6801 609.247 26.1333 -1.62689 23.7869 -1341.96 GPRESSAVG: 1608400 624.749 58.7993 -0.417666 58.1726 615.949 24.703 -10.8055 24.9021 -1338.18 ENERGY: 1608400 6418.8033 12299.1580 5038.4895 241.1914 -113957.2558 1377.3508 1.5781 0.0000 35177.7585 -53402.9263 308.2056 -88580.6848 -53224.6400 308.5082 -11706.0550 308.8284 452713.0083 -34.6254 -32.4929 SMD 1608500 -15.9467 -7.4308 -10.8968 0 -0 65.9434 PRESSURE: 1608500 -12009 68.0163 -155.573 68.0163 -12149.1 143.987 -151.987 144.809 -13879.6 GPRESSURE: 1608500 87.3165 250.53 101.962 196.888 158.151 206.186 116.489 33.504 -1701.64 PRESSAVG: 1608500 638.638 181.779 -33.278 181.779 721.604 84.6719 -30.9737 84.6891 -1369.28 GPRESSAVG: 1608500 638.774 184.008 -42.9111 166.695 714.356 78.3167 -24.408 81.3089 -1360.38 ENERGY: 1608500 6395.5225 12281.7516 5074.5905 248.2158 -113484.5164 956.8215 1.9117 0.0000 34932.5538 -53593.1490 306.0573 -88525.7029 -53405.4785 308.5587 -12679.2189 -485.3893 454013.5310 -3.0140 -2.4160 SMD 1608600 -15.9612 -7.62535 -10.5256 0 0 -63.3535 PRESSURE: 1608600 -12189.6 27.9011 46.0161 27.9011 -11574.8 -158.347 49.6538 -152.202 -13521.1 GPRESSURE: 1608600 332.677 103.268 -77.9042 76.3806 657.407 -207.717 6.03442 -104.182 -1419.23 PRESSAVG: 1608600 582.629 74.0988 52.8502 74.0988 688.277 45.6997 57.6287 45.8159 -1248.88 GPRESSAVG: 1608600 594.428 75.6441 52.1394 83.3638 684.97 56.2681 61.4263 55.151 -1259.18 ENERGY: 1608600 6424.1042 12143.1038 5041.2194 248.4836 -113523.7195 1103.4840 2.3576 0.0000 34971.2256 -53589.7413 306.3961 -88560.9668 -53405.9347 307.5407 -12428.5108 -143.0501 452877.3749 7.3413 6.7392 SMD 1608700 -16.3243 -7.39575 -10.6547 0 0 -18.857 PRESSURE: 1608700 -10887.1 233.109 -127.012 233.109 -11285.3 200.613 -134.768 199.221 -12921.4 GPRESSURE: 1608700 1229.97 28.1639 -10.9063 46.6159 1023.97 -87.5543 -112.801 143.826 -903.923 PRESSAVG: 1608700 607.317 67.9439 86.1053 67.9439 666.881 -45.4744 83.3412 -39.8791 -1259.63 GPRESSAVG: 1608700 605.706 68.7127 86.155 62.5534 670.488 -48.5502 81.474 -41.3232 -1257.46 ENERGY: 1608700 6243.3240 12109.4252 5094.0163 243.8722 -113571.6785 1238.7616 2.1133 0.0000 35031.3624 -53608.8033 306.9230 -88640.1658 -53419.7538 307.3844 -11697.9214 450.0066 453175.2332 4.8562 6.2454 SMD 1608800 -16.1219 -6.98632 -11.086 0 -0 130.634 PRESSURE: 1608800 -12238.3 258.418 164.226 258.418 -11572.5 260.864 159.651 256.04 -12851.8 GPRESSURE: 1608800 397.197 308.697 106.228 67.3439 748.027 174.06 243.599 243.001 -919.941 PRESSAVG: 1608800 618.8 32.4838 19.2864 32.4838 583.745 3.56907 15.7256 -2.2301 -1352.42 GPRESSAVG: 1608800 609.676 39.4686 22.7512 37.9951 587.601 3.06292 6.49153 -7.53364 -1345.55 ENERGY: 1608800 6316.6836 12207.6765 5049.1223 252.7815 -113736.7414 1228.4479 0.5453 0.0000 35046.5323 -53634.9521 307.0559 -88681.4844 -53453.2086 307.2562 -12220.8683 75.0943 454373.4538 -49.9585 -49.4253 SMD 1608900 -16.0478 -7.19801 -11.0703 0 -0 124.823 PRESSURE: 1608900 -11871.2 256.437 240.19 256.437 -12315 111.224 240.024 111.297 -13958.8 GPRESSURE: 1608900 540.677 176.875 78.4787 -39.1794 157.468 13.8407 143.364 196.421 -1556.41 PRESSAVG: 1608900 487.668 78.4064 120.765 78.4064 653.55 63.9476 116.821 59.9046 -1204.28 GPRESSAVG: 1608900 490.476 69.3334 116.884 75.7229 645.309 66.4429 115.385 75.6521 -1204.3 ENERGY: 1608900 6394.7051 12229.4090 5018.1374 244.0819 -113401.4042 880.9757 0.3217 0.0000 35026.3251 -53607.4484 306.8789 -88633.7735 -53420.1630 307.5712 -12714.9895 -286.0893 454679.6912 -21.0194 -22.8389 SMD 1609000 -15.7767 -7.48088 -10.7808 0 -0 23.8945 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1609000 -11289.6 58.876 111.675 58.876 -11545.4 -227.982 108.954 -228.181 -13323.8 GPRESSURE: 1609000 655.837 178.332 176.487 -70.0783 730.469 83.5784 172.539 76.2098 -1055.89 PRESSAVG: 1609000 613.216 67.2073 182.226 67.2073 546.616 -38.467 180.768 -39.5989 -1078.9 GPRESSAVG: 1609000 607.3 65.3623 173.126 73.58 555.131 -27.8411 187.929 -49.62 -1086.18 TIMING: 1609000 CPU: 8016.71, 0.0231522/step Wall: 8016.71, 0.0231522/step, 36.3361 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1609000 6268.4004 12310.6017 5037.3539 255.4079 -113451.0180 968.8284 1.4784 0.0000 34955.0834 -53653.8639 306.2547 -88608.9473 -53470.5786 307.7680 -12052.9394 110.1394 454974.4052 26.9768 25.4180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1609000 WRITING COORDINATES TO DCD FILE AT STEP 1609000 WRITING COORDINATES TO RESTART FILE AT STEP 1609000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1609000 FINISHED WRITING RESTART VELOCITIES SMD 1609100 -15.3765 -7.59217 -11.1869 0 -0 164.647 PRESSURE: 1609100 -10970.8 53.1998 105.19 53.1998 -11682.8 -314.774 101.168 -306.817 -13667.3 GPRESSURE: 1609100 723.546 46.1918 143.792 -105.486 714.692 5.93764 298.135 -169.025 -1331.88 PRESSAVG: 1609100 610.253 -10.1447 61.5831 -10.1447 580.434 -93.5386 58.1441 -93.2979 -1283.69 GPRESSAVG: 1609100 613.374 -5.08943 61.9696 -9.82769 578.121 -109.05 59.4709 -93.6006 -1280.71 ENERGY: 1609100 6268.3119 12356.0872 4968.1962 249.8440 -113638.5397 1170.4159 2.0004 0.0000 35016.3989 -53607.2852 306.7919 -88623.6842 -53425.7332 308.1434 -12106.9503 35.4526 455226.1092 -31.0007 -29.7367 SMD 1609200 -15.3109 -7.36414 -11.1767 0 -0 160.732 PRESSURE: 1609200 -11064.3 -375.452 118.303 -375.452 -11917.9 237.741 109.168 237.605 -13280.6 GPRESSURE: 1609200 965.12 -327.822 207.569 -208.11 562.416 207.666 233.312 178.412 -856.059 PRESSAVG: 1609200 760.21 63.7631 95.8353 63.7631 584.597 27.1669 88.6371 29.9244 -1164.96 GPRESSAVG: 1609200 756.841 63.6728 90.9574 55.1041 592.841 23.7502 91.1098 34.3661 -1168.98 ENERGY: 1609200 6204.1085 12180.8322 5040.0997 245.9287 -113600.2835 1250.7377 1.2649 0.0000 35141.5766 -53535.7352 307.8886 -88677.3118 -53336.8424 308.1650 -12087.5998 223.8257 455274.9689 59.9507 60.2331 SMD 1609300 -15.9679 -7.68321 -10.799 0 -0 29.1979 PRESSURE: 1609300 -12352.5 127.889 426.282 127.889 -12244 -257.052 428.709 -262.363 -13918.8 GPRESSURE: 1609300 131.464 162.868 294.796 16.7016 -55.4519 -153.265 316.93 -92.1086 -1403.99 PRESSAVG: 1609300 681.164 -16.8236 125.55 -16.8236 529.026 29.0769 123.037 25.1557 -1231.84 GPRESSAVG: 1609300 690.135 -19.5396 140.874 -14.8702 517.005 27.7512 112.173 14.4181 -1229.43 ENERGY: 1609300 6268.1923 12088.1358 5068.2137 247.3819 -113579.3408 1192.9108 0.8935 0.0000 35234.6554 -53478.9574 308.7041 -88713.6128 -53289.0421 307.9408 -12838.4395 -442.6583 455887.8267 -7.2157 -7.4291 SMD 1609400 -16.0674 -7.7044 -10.7408 0 -0 8.61174 PRESSURE: 1609400 -11383.4 446.018 144.67 446.018 -11254.7 -169.341 148.495 -164.361 -13075.7 GPRESSURE: 1609400 1048.6 166.184 135.286 349.696 859.601 -348.547 100.524 -9.53216 -818.259 PRESSAVG: 1609400 617.05 -56.5525 199.46 -56.5525 438.814 -27.3126 203.321 -28.8463 -1069.74 GPRESSAVG: 1609400 612.893 -59.2524 191.576 -58.0199 441.112 -22.2997 204.98 -27.5007 -1068.28 ENERGY: 1609400 6157.5530 12168.3389 5022.1961 265.7681 -113756.5470 1435.8194 0.9029 0.0000 35189.8547 -53516.1138 308.3116 -88705.9685 -53328.5948 307.4641 -11904.6254 363.3154 455695.7117 -4.6259 -4.7594 SMD 1609500 -16.0682 -7.41886 -11.3614 0 -0 223.871 PRESSURE: 1609500 -11738.2 77.0548 326.333 77.0548 -11466.8 -89.3116 320.806 -86.9615 -13893.6 GPRESSURE: 1609500 430.356 12.9452 212.965 57.6279 624.294 77.1196 223.16 -182.978 -1783.6 PRESSAVG: 1609500 618.502 15.0067 126.376 15.0067 635.986 0.118408 125.114 0.319136 -1185.61 GPRESSAVG: 1609500 622.761 16.0794 132.96 16.0772 632.485 6.00715 118.306 4.24699 -1189.91 ENERGY: 1609500 6345.5321 12280.7173 5031.1036 250.0739 -113639.3303 1213.7186 0.9572 0.0000 35017.2077 -53500.0199 306.7990 -88517.2276 -53316.3386 308.3662 -12366.2018 -242.9847 455246.2223 22.9602 21.7775 SMD 1609600 -16.2214 -7.45715 -10.7344 0 -0 5.70409 PRESSURE: 1609600 -11946.2 328.307 547.344 328.307 -11634.1 -138.688 540.329 -144.941 -13402.7 GPRESSURE: 1609600 90.5185 180.565 396.646 52.4466 358.731 -17.2088 357.372 84.248 -1402.48 PRESSAVG: 1609600 538.434 21.1319 212.581 21.1319 626.388 -44.0764 207.333 -46.0499 -1176.47 GPRESSAVG: 1609600 533.9 20.0668 209.322 23.2847 628.565 -47.1729 209.702 -46.3388 -1172.45 ENERGY: 1609600 6287.2314 12182.9960 5014.5539 251.9633 -113481.6469 1097.8239 1.2781 0.0000 35176.5700 -53469.2303 308.1952 -88645.8003 -53279.3029 307.8244 -12327.6690 -317.7421 455891.5718 -3.8834 -3.3292 SMD 1609700 -15.9419 -7.72642 -10.0332 0 0 -238.242 PRESSURE: 1609700 -11252.8 266.585 -298.464 266.585 -11635.6 -413.381 -296.019 -417.451 -13129.5 GPRESSURE: 1609700 951.72 40.504 -143.609 139.415 376.4 -348.982 0.65067 -165.034 -965.967 PRESSAVG: 1609700 601.629 40.3843 133.438 40.3843 594.202 102.429 132.271 95.6731 -1177.78 GPRESSAVG: 1609700 602.619 41.9001 136.567 27.6234 600.198 105.153 135.262 91.3343 -1182.38 ENERGY: 1609700 6241.9452 12130.2198 5000.2314 268.1102 -113634.9566 1381.2599 0.8748 0.0000 35146.7673 -53465.5481 307.9341 -88612.3154 -53289.3543 308.2483 -12005.9504 120.7181 455739.1132 6.0173 6.8139 SMD 1609800 -15.5312 -7.75331 -10.4068 0 0 -108.816 PRESSURE: 1609800 -11773.6 155.014 -302.318 155.014 -11888.8 -290.376 -295.168 -300.687 -13577.8 GPRESSURE: 1609800 575.93 444.028 -12.2325 127.762 254.516 -263.889 88.196 -218.658 -1466.1 PRESSAVG: 1609800 615.363 20.6204 157.58 20.6204 480.659 33.4156 162.29 26.9373 -1089.95 GPRESSAVG: 1609800 615.554 24.2088 157.983 27.4066 471.416 28.536 173.76 22.8373 -1085.21 ENERGY: 1609800 6243.0713 12216.3348 4987.5489 258.7312 -113385.4503 1143.5043 0.9951 0.0000 35060.5801 -53474.6846 307.1790 -88535.2647 -53294.2857 307.2789 -12413.4131 -211.8856 456226.3312 2.0231 0.5868 SMD 1609900 -15.9291 -7.52464 -10.3133 0 0 -141.642 PRESSURE: 1609900 -11613.6 343.891 514.225 343.891 -11251.5 -152.283 520.102 -164.671 -12683.8 GPRESSURE: 1609900 693.135 265.929 237.986 265.537 1005.74 -171.473 305.907 -239.263 -644.768 PRESSAVG: 1609900 620.086 161.644 92.8361 161.644 393.228 -22.4447 100.893 -34.0765 -1056.95 GPRESSAVG: 1609900 621.429 155.958 90.0744 172.565 392.895 -18.1171 92.606 -34.1126 -1058.91 ENERGY: 1609900 6393.0497 12159.5287 4967.1284 242.2835 -113828.4096 1542.2011 1.7309 0.0000 35003.0105 -53519.4767 306.6746 -88522.4872 -53345.5958 307.5684 -11849.6606 351.3681 455338.2017 -14.5448 -14.8613 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1610000 -15.9931 -7.10329 -10.0236 0 0 -242.627 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1610000 -11296.3 0.466748 481.77 0.466748 -11720.8 -73.0538 483.378 -78.7891 -12786.7 GPRESSURE: 1610000 801.247 10.3845 199.74 62.9067 482.687 -199.324 124.068 -120.792 -760.506 PRESSAVG: 1610000 562.205 143.453 216.139 143.453 534.666 9.79459 218.539 0.73427 -1025.64 GPRESSAVG: 1610000 563.214 138.14 211.212 135.718 540.867 1.56997 213.173 0.537178 -1029.51 TIMING: 1610000 CPU: 8039.69, 0.0229779/step Wall: 8039.69, 0.0229778/step, 36.0561 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610000 6244.0632 12235.9115 5015.3976 277.0409 -113610.5574 1204.6838 1.2013 0.0000 35053.9687 -53578.2903 307.1211 -88632.2590 -53394.0620 307.9497 -11934.5874 174.4762 455791.0053 23.7446 24.8576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1610000 WRITING COORDINATES TO DCD FILE AT STEP 1610000 WRITING COORDINATES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART VELOCITIES SMD 1610100 -15.5482 -7.0471 -10.5978 0 0 -43.4853 PRESSURE: 1610100 -11232.4 405.319 319.303 405.319 -11580.3 -157.719 324.689 -162.512 -13172.8 GPRESSURE: 1610100 918.579 227.649 230.163 135.454 574.401 -119.722 337.615 -168.191 -1060.19 PRESSAVG: 1610100 588.234 130.064 228.794 130.064 435.986 -8.93811 234.307 -13.1096 -1093.75 GPRESSAVG: 1610100 586.497 139.456 226.217 130.048 440.647 -5.47908 238.363 -0.143788 -1091.06 ENERGY: 1610100 6346.1657 12212.3623 4988.9753 243.4248 -113611.2946 1231.6218 1.2819 0.0000 34991.3181 -53596.1447 306.5722 -88587.4628 -53411.4492 307.1342 -11995.1578 144.2634 456113.9360 -23.1774 -21.3057 SMD 1610200 -15.2902 -7.41819 -10.7451 0 -0 7.33857 PRESSURE: 1610200 -11553.7 -176.416 -77.2601 -176.416 -11626.8 269.552 -74.515 270.085 -12666.7 GPRESSURE: 1610200 796.698 -341.419 1.11852 -159.541 570.272 152.94 88.8813 249.366 -855.036 PRESSAVG: 1610200 550.258 87.3291 210.28 87.3291 555.123 101.865 210.507 101.311 -1018.26 GPRESSAVG: 1610200 548.76 86.9979 222.233 93.7689 551.07 103.102 211.849 97.6896 -1022.49 ENERGY: 1610200 6303.5361 12078.9674 5044.7053 251.8895 -113465.1332 1185.2845 1.2256 0.0000 34976.9527 -53622.5721 306.4463 -88599.5248 -53441.5894 306.9859 -11949.0763 170.6446 455993.5605 29.0413 25.7809 SMD 1610300 -15.3839 -7.48499 -10.635 0 0 -31.2795 PRESSURE: 1610300 -11236.4 390.389 336.807 390.389 -12127 97.5767 337.736 93.7458 -12819.8 GPRESSURE: 1610300 687.668 135.261 336.832 161.907 116.577 -66.287 403.856 -4.22789 -1034.23 PRESSAVG: 1610300 595.426 106.782 174.219 106.782 478.805 154.65 176.535 153.029 -1080.64 GPRESSAVG: 1610300 597.769 106.175 168.251 92.4724 475.734 151.124 179.962 151.463 -1073.6 ENERGY: 1610300 6337.1679 12153.2897 5013.7793 247.6076 -113602.3410 1217.7635 0.9259 0.0000 34992.9715 -53638.8355 306.5867 -88631.8071 -53462.0611 307.0735 -12061.0703 -76.6600 454836.8375 -2.1355 -0.0317 SMD 1610400 -15.6235 -7.1973 -10.8315 0 -0 36.6604 PRESSURE: 1610400 -11770.8 385.237 -84.9784 385.237 -11980.4 260.563 -84.419 233.865 -13319.4 GPRESSURE: 1610400 477.837 270.192 165.51 244.265 256.205 240.254 228.267 249.919 -1528.52 PRESSAVG: 1610400 536.267 40.3864 39.0344 40.3864 546.996 104.08 40.474 90.9386 -1141.75 GPRESSAVG: 1610400 541.697 38.0216 35.78 55.4896 549.674 99.3351 39.6878 92.7951 -1142.04 ENERGY: 1610400 6314.5704 12018.6634 5047.8444 241.5831 -113391.7600 994.1044 2.7126 0.0000 35099.9889 -53672.2928 307.5243 -88772.2817 -53485.8610 307.0915 -12356.8374 -264.8262 454928.0126 -19.4972 -16.8889 SMD 1610500 -15.6853 -7.62358 -11.175 0 -0 155.619 PRESSURE: 1610500 -12315.1 436.111 -105.901 436.111 -11843.5 347.031 -96.1077 314.79 -13793.6 GPRESSURE: 1610500 -19.4295 241.041 82.8026 84.7518 257.78 406.987 228.508 252.605 -1654.93 PRESSAVG: 1610500 656.98 205.023 124.956 205.023 548.942 155.997 130.616 123.38 -1209.46 GPRESSAVG: 1610500 657.654 205.808 128.253 195.731 555.877 157.485 129.712 115.174 -1204.46 ENERGY: 1610500 6306.8278 12223.5200 4982.3624 252.7944 -113548.8517 1050.8984 3.5728 0.0000 35044.7850 -53684.0908 307.0406 -88728.8758 -53496.5632 307.2180 -12650.7632 -472.1934 455094.7457 -1.1781 3.0233 SMD 1610600 -15.2673 -7.54959 -10.4327 0 0 -102.591 PRESSURE: 1610600 -11276.7 655.935 -272.305 655.935 -12014.8 135.16 -262.771 115.074 -14051.5 GPRESSURE: 1610600 743.555 304.361 -290.556 283.651 402.991 309.042 -11.7159 83.0245 -1581.57 PRESSAVG: 1610600 679.253 171.492 157.813 171.492 473.403 53.4786 170.142 30.1539 -1139.96 GPRESSAVG: 1610600 680.581 163.067 153.671 179.86 465.167 64.5784 171.975 33.4667 -1141.45 ENERGY: 1610600 6303.5110 12120.7040 5009.5267 257.4440 -113610.3236 1265.3479 1.9306 0.0000 34987.2216 -53664.6378 306.5363 -88651.8594 -53479.7935 306.9886 -12447.6502 -145.0092 455051.2090 4.2307 1.4318 SMD 1610700 -15.3438 -7.67348 -10.3696 0 0 -124.843 PRESSURE: 1610700 -11171 188.803 198.665 188.803 -11891.2 324.657 206.104 300.92 -13644.8 GPRESSURE: 1610700 952.824 -49.5044 29.198 182.622 609.582 212.406 176.012 85.6061 -922.314 PRESSAVG: 1610700 722.092 46.6855 114.424 46.6855 558.347 65.2622 122.741 42.0697 -1249.43 GPRESSAVG: 1610700 709.659 59.1413 114.842 50.5684 562.422 66.6165 120.58 39.696 -1245.2 ENERGY: 1610700 6223.9968 12081.2409 5080.2070 233.0777 -113493.3035 1273.3668 1.9388 0.0000 35002.5773 -53596.8982 306.6708 -88599.4755 -53416.4841 306.8475 -12235.6624 213.3642 454867.4236 10.3351 8.9615 SMD 1610800 -15.6249 -7.13273 -10.8552 0 -0 43.505 PRESSURE: 1610800 -11180.4 123.151 577.249 123.151 -11577.5 190.703 580.847 163.668 -13533.1 GPRESSURE: 1610800 1107.29 143.687 457.474 -37.1177 1037.66 305.377 475.09 98.363 -748.84 PRESSAVG: 1610800 593.694 55.4304 164.138 55.4304 590.768 -5.64285 171.196 -28.6683 -1170.36 GPRESSAVG: 1610800 600.85 59.5234 163.358 47.4884 585.479 -11.3618 173.347 -23.7381 -1175.68 ENERGY: 1610800 6338.0848 12133.7079 5062.7178 246.7716 -113626.0279 1194.8993 2.1019 0.0000 35140.2107 -53507.5337 307.8767 -88647.7444 -53322.8564 307.7442 -12096.9813 465.3728 454408.9543 4.7022 3.5482 SMD 1610900 -15.613 -7.3106 -10.6523 0 0 -27.3352 PRESSURE: 1610900 -11588.7 -45.4928 245.915 -45.4928 -12114.1 135.66 249.43 120.679 -13684.9 GPRESSURE: 1610900 528.216 147.073 255.84 93.0698 25.4146 178.136 65.4418 144.393 -1209.57 PRESSAVG: 1610900 654.403 76.0513 85.8434 76.0513 464.309 148.669 90.0037 126.872 -1125.38 GPRESSAVG: 1610900 650.496 78.5729 90.5193 76.5753 467.512 151.919 83.5106 123.435 -1133.88 ENERGY: 1610900 6402.8163 12196.6402 5046.8436 253.4589 -113257.4381 877.9382 1.0144 0.0000 34968.9706 -53509.7558 306.3764 -88478.7265 -53327.0954 308.1234 -12462.5726 -218.6480 455217.4359 -2.2226 -5.2921 SMD 1611000 -15.4334 -7.41535 -9.97425 0 0 -263.24 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1611000 -11515.1 282.473 107.245 282.473 -11735.2 192.463 113.449 191.34 -13771.3 GPRESSURE: 1611000 812.762 242.042 205.585 292.588 565.331 182.255 195.883 -22.9762 -1513.25 PRESSAVG: 1611000 650.38 135.757 102.348 135.757 613.654 130.075 107.907 122.966 -1224.38 GPRESSAVG: 1611000 644.046 131.234 107.559 137.114 612.953 136.129 113.438 126.718 -1220.35 TIMING: 1611000 CPU: 8062.62, 0.0229302/step Wall: 8062.62, 0.0229302/step, 35.9749 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1611000 6493.0765 12025.7020 5074.6941 238.6090 -113439.6973 939.5712 2.2023 0.0000 35127.0191 -53538.8230 307.7611 -88665.8421 -53356.3948 307.7254 -12340.5578 -45.0534 454079.7005 13.2189 12.2158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1611000 WRITING COORDINATES TO DCD FILE AT STEP 1611000 WRITING COORDINATES TO RESTART FILE AT STEP 1611000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1611000 FINISHED WRITING RESTART VELOCITIES SMD 1611100 -15.7548 -7.64688 -10.5434 0 0 -65.858 PRESSURE: 1611100 -11731.8 187.827 180.561 187.827 -11148.1 146.727 186.443 147.065 -13460 GPRESSURE: 1611100 587.406 55.5304 208.943 52.9034 974.813 287.952 51.911 114.774 -1334.58 PRESSAVG: 1611100 616.785 179.207 93.0596 179.207 602.448 65.6777 98.2551 64.6208 -1213.24 GPRESSAVG: 1611100 620.752 180.473 88.4036 178.017 597.279 66.1826 91.7916 56.8502 -1211.97 ENERGY: 1611100 6314.1073 12219.8303 5024.0346 244.9241 -113118.8739 956.8841 1.7860 0.0000 34809.4646 -53547.8428 304.9789 -88357.3074 -53362.8023 306.6568 -12113.2953 75.8792 454609.1503 1.9969 2.0194 SMD 1611200 -16.0053 -7.65167 -10.8087 0 -0 25.949 PRESSURE: 1611200 -11728.8 -186.07 61.0581 -186.07 -11506.2 151.84 67.2916 139.162 -13556.1 GPRESSURE: 1611200 407.245 -1.20374 39.5026 -181.58 529.472 145.698 8.72064 148.22 -1272.69 PRESSAVG: 1611200 612.357 120.889 80.4406 120.889 731.493 -12.81 87.1583 -16.8523 -1284.56 GPRESSAVG: 1611200 613.411 102.295 83.9071 119.9 734.955 -15.1744 84.5879 -9.40047 -1283.73 ENERGY: 1611200 6310.5677 12208.9449 4921.3128 230.6640 -113071.9766 896.5381 2.0704 0.0000 34862.3075 -53639.5714 305.4419 -88501.8788 -53453.0376 306.9655 -12263.7069 -111.9909 454904.8128 19.7620 21.5439 LDB: ============= START OF LOAD BALANCING ============== 8074.82 LDB: ============== END OF LOAD BALANCING =============== 8074.82 SMD 1611300 -16.1668 -7.75705 -10.2657 0 0 -163.048 PRESSURE: 1611300 -11844.9 73.4731 -117.336 73.4731 -11322.3 172.985 -104.653 162.847 -13944.1 GPRESSURE: 1611300 395 -48.5005 -112.467 126.984 477.535 211.804 -111.697 356.337 -1585.09 PRESSAVG: 1611300 610.328 52.7134 93.2643 52.7134 646.854 86.4449 99.8132 74.2477 -1324.23 GPRESSAVG: 1611300 603.674 71.7383 90.3145 45.7555 651.96 82.6864 111.371 79.7759 -1324.76 ENERGY: 1611300 6352.1908 12001.6356 5040.5261 246.0141 -113125.0427 765.7332 2.5202 0.0000 35004.2389 -53712.1838 306.6854 -88716.4228 -53527.9118 306.4484 -12370.4496 -237.5171 456094.9953 -22.3507 -23.0414 LDB: ============= START OF LOAD BALANCING ============== 8077.1 LDB: TIME 8077.1 LOAD: AVG 1.50002 MAX 1.54366 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22019 LDB: TIME 8077.1 LOAD: AVG 1.50002 MAX 1.54366 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22019 LDB: ============== END OF LOAD BALANCING =============== 8077.11 SMD 1611400 -16.1187 -7.68187 -10.564 0 0 -59.7463 PRESSURE: 1611400 -12008.9 44.6317 -163.694 44.6317 -11652.9 46.2271 -157.284 38.9266 -13452 GPRESSURE: 1611400 208.399 159.908 -23.5595 46.1325 368.536 7.75468 79.66 3.40224 -1707.86 PRESSAVG: 1611400 538.722 146.868 135.33 146.868 641.667 67.2863 144.378 60.3389 -1231.82 GPRESSAVG: 1611400 538.125 132.307 135.398 160.553 631.65 64.5324 141.184 47.7806 -1229.2 ENERGY: 1611400 6314.7731 12093.9241 4986.6469 245.5489 -113062.9663 765.3643 2.5835 0.0000 35001.3911 -53652.7345 306.6604 -88654.1256 -53473.0830 306.1930 -12371.2611 -376.9738 456032.2379 -17.1453 -19.8090 SMD 1611500 -16.24 -7.42037 -11.426 0 -0 239.369 PRESSURE: 1611500 -11349.7 166.339 -147.158 166.339 -10995 355.576 -146.027 347.566 -13057.4 GPRESSURE: 1611500 667.654 219.027 -65.0958 244.19 754.833 324.073 114.405 277.195 -922.623 PRESSAVG: 1611500 531.492 170.885 109.313 170.885 745.837 35.5421 112.636 27.2318 -1273.44 GPRESSAVG: 1611500 537.188 180.862 107.863 161.213 744.272 39.4766 108.644 35.3834 -1279.42 ENERGY: 1611500 6227.4546 12167.1075 4991.5802 253.2097 -113275.0668 1080.2516 2.4260 0.0000 34843.7651 -53709.2721 305.2794 -88553.0371 -53531.3099 307.0963 -11800.6933 166.6214 454690.5971 1.2978 0.6812 SMD 1611600 -15.8559 -7.2424 -11.3597 0 -0 215.988 PRESSURE: 1611600 -11677.3 453.269 -167.66 453.269 -11275.9 198.395 -163.242 195.332 -12863.3 GPRESSURE: 1611600 516.387 310.971 -152.341 328.037 420.202 189.777 24.1622 117.494 -791.574 PRESSAVG: 1611600 472.654 204.294 -55.2492 204.294 525.967 109.329 -52.7487 107.742 -1130.67 GPRESSAVG: 1611600 472.973 207.914 -64.1957 208.419 531.777 101.121 -44.0348 103.823 -1123.95 ENERGY: 1611600 6234.6810 12186.6692 5040.4691 250.2780 -113136.5495 839.2893 2.9077 0.0000 34808.2366 -53774.0186 304.9681 -88582.2553 -53588.4442 305.5840 -11938.8251 48.3384 455124.7968 -44.0162 -39.7333 SMD 1611700 -15.5266 -7.62343 -10.7871 0 -0 16.7069 PRESSURE: 1611700 -12478 325.011 -247.32 325.011 -11757.6 -63.223 -235.583 -64.1989 -13453.9 GPRESSURE: 1611700 150.839 205.963 -12.1334 43.2509 265.794 37.4177 -74.7352 -75.2742 -1310.98 PRESSAVG: 1611700 587.874 235.744 21.8094 235.744 565.5 -39.6907 30.3409 -41.4555 -1155.32 GPRESSAVG: 1611700 596.537 220.861 21.3434 232.753 570.905 -33.581 29.6339 -33.507 -1150.83 ENERGY: 1611700 6246.6991 12113.7284 5053.7906 241.2292 -113499.9629 1198.8936 3.8425 0.0000 34862.0377 -53779.7418 305.4395 -88641.7796 -53595.1516 305.1444 -12563.1578 -298.1143 455054.3149 -0.6489 5.5381 SMD 1611800 -15.6548 -7.59231 -10.3616 0 0 -131.462 PRESSURE: 1611800 -12116.2 -152.755 -12.4167 -152.755 -12079.1 -286.896 -0.77152 -288.144 -14598.1 GPRESSURE: 1611800 289.474 31.4948 219.796 -249.247 139.847 -4.33019 -58.4935 -160.222 -2029.34 PRESSAVG: 1611800 664.593 139.885 28.931 139.885 612.752 18.5235 40.9048 19.1144 -1256.87 GPRESSAVG: 1611800 662.426 150.423 38.6094 144.391 615.327 25.6926 34.5417 6.50979 -1263.48 ENERGY: 1611800 6331.6776 12183.0561 4991.4114 233.1873 -113246.4233 876.0208 3.2013 0.0000 34806.6827 -53821.1862 304.9545 -88627.8688 -53640.4209 305.8473 -12931.1255 -533.3387 455293.8793 6.8249 4.7572 SMD 1611900 -15.9509 -7.46055 -10.6517 0 0 -31.0151 PRESSURE: 1611900 -11888.2 372.682 -167.356 372.682 -11631.5 -0.489233 -153.239 0.458502 -13346.9 GPRESSURE: 1611900 710.842 122.815 21.499 49.104 711.97 31.4197 51.7174 52.8217 -1075.96 PRESSAVG: 1611900 628.997 234.726 28.1178 234.726 585.554 -7.43457 40.2027 -10.8572 -1289.55 GPRESSAVG: 1611900 627.596 233.516 26.582 229.427 582.532 -19.7883 43.4194 -7.16417 -1296.71 ENERGY: 1611900 6236.8337 12132.4854 5069.5308 277.3617 -113390.2290 1102.3971 2.7843 0.0000 34801.3276 -53767.5084 304.9076 -88568.8360 -53588.2673 306.0548 -12288.8707 115.6175 455059.7811 -25.0012 -28.8618 SMD 1612000 -15.9371 -7.07883 -10.8654 0 -0 42.8543 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1612000 -11431.8 316.981 -25.2199 316.981 -11367.7 183.256 -16.0604 185.794 -13111.5 GPRESSURE: 1612000 613.946 18.1417 143.538 121.744 856.345 205.315 89.9972 330.883 -965.779 PRESSAVG: 1612000 652.886 187.065 77.1087 187.065 424.949 92.828 88.9995 95.1573 -1077.65 GPRESSAVG: 1612000 638.603 181.626 78.9142 196.833 421.427 95.8226 88.3869 109.615 -1082.35 TIMING: 1612000 CPU: 8085.49, 0.022869/step Wall: 8085.49, 0.022869/step, 35.8726 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1612000 6267.3632 12025.9967 4977.4926 264.9388 -113176.4709 1017.7783 2.0168 0.0000 34871.1510 -53749.7336 305.5193 -88620.8846 -53567.9201 306.0061 -11970.3230 168.1705 454049.1721 0.0602 -7.4416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1612000 WRITING COORDINATES TO DCD FILE AT STEP 1612000 WRITING COORDINATES TO RESTART FILE AT STEP 1612000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1612000 FINISHED WRITING RESTART VELOCITIES SMD 1612100 -16.1102 -7.25236 -10.4521 0 0 -101.049 PRESSURE: 1612100 -11324.3 323.9 107.485 323.9 -11654.4 184.848 120.342 186.204 -13145 GPRESSURE: 1612100 712.338 225.448 252.996 14.9346 395.232 61.5959 26.6678 154.415 -1194.16 PRESSAVG: 1612100 720.314 191.398 64.208 191.398 572.35 -11.6345 75.8466 -12.1139 -1206.36 GPRESSAVG: 1612100 719.106 199.335 64.8043 192.457 573.921 -10.2075 74.9153 -18.1184 -1205.26 ENERGY: 1612100 6212.4564 12229.2694 4953.0474 255.3564 -113513.9949 1152.1836 1.4205 0.0000 35004.6595 -53705.6017 306.6891 -88710.2612 -53522.8217 306.3159 -12041.1986 -28.8632 454113.3998 28.7675 29.2556 SMD 1612200 -16.3142 -7.32493 -10.567 0 0 -61.496 PRESSURE: 1612200 -11077.5 238.222 83.9764 238.222 -11433.3 124.079 97.8117 123.809 -13744.4 GPRESSURE: 1612200 922.836 152.813 33.4093 137.877 405.01 196.857 61.6771 1.61109 -1500.35 PRESSAVG: 1612200 786.314 102.846 91.7477 102.846 546.063 36.6383 104.553 38.9874 -1266.86 GPRESSAVG: 1612200 797.669 101.93 82.9456 91.0726 540.827 37.5706 97.813 28.0638 -1256.07 ENERGY: 1612200 6289.0193 12121.6931 4950.9799 248.7486 -113474.0695 1278.1002 2.1665 0.0000 34919.3169 -53664.0449 305.9413 -88583.3618 -53483.0803 306.8278 -12085.0765 -57.5016 455210.5841 21.8388 27.4743 SMD 1612300 -16.2084 -7.32874 -10.7936 0 -0 16.8783 PRESSURE: 1612300 -10968.5 689.519 109.996 689.519 -11506.4 -33.4809 121.964 -33.8285 -13113.9 GPRESSURE: 1612300 840.033 441.706 83.1442 448.941 607.355 -157.233 193.634 116.881 -1018.12 PRESSAVG: 1612300 702.107 105.077 121.08 105.077 622.134 22.0682 134.128 19.5219 -1312.67 GPRESSAVG: 1612300 704.818 105.478 125.209 110.08 621.611 22.9249 142.157 23.1427 -1314.74 ENERGY: 1612300 6283.5283 12097.5916 5021.3744 243.4665 -113435.5271 1219.2119 3.4277 0.0000 34948.2157 -53618.7111 306.1945 -88566.9268 -53432.3824 307.1289 -11862.9204 143.0901 455362.2679 3.8582 3.8968 SMD 1612400 -15.9959 -7.54559 -10.7173 0 0 -9.97227 PRESSURE: 1612400 -11727.4 412.955 342.413 412.955 -11731.9 -25.7156 361.157 -29.8824 -13191.9 GPRESSURE: 1612400 515.116 259.837 477.367 441.043 561.184 56.0806 441.269 135.19 -1119.35 PRESSAVG: 1612400 568.606 205.347 102.138 205.347 593.323 15.253 120.732 13.733 -1193.98 GPRESSAVG: 1612400 572.335 209.951 105.196 208.016 597.239 16.6675 121.624 19.8208 -1194.29 ENERGY: 1612400 6324.8843 12183.0196 4996.6591 250.0793 -113301.2114 1247.4988 4.2623 0.0000 34725.3609 -53569.4472 304.2420 -88294.8080 -53392.3988 306.5240 -12217.0658 -14.3490 455335.5842 -10.6845 -8.2378 SMD 1612500 -15.8406 -7.39889 -10.4586 0 0 -100.178 PRESSURE: 1612500 -11658.8 30.3284 148.18 30.3284 -11269.5 -147.195 154.796 -156.533 -13347.5 GPRESSURE: 1612500 641.439 224.462 54.7199 175.98 980.931 -158.947 11.263 -31.7003 -1067.16 PRESSAVG: 1612500 614.798 105.084 96.4041 105.084 555.868 22.3581 109.996 14.4178 -1155.61 GPRESSAVG: 1612500 609.422 98.9372 91.9265 111.096 555.531 24.0248 115.386 2.65747 -1153.28 ENERGY: 1612500 6208.4225 12217.3591 5071.5819 236.5352 -113419.2885 1176.6065 2.5149 0.0000 35034.9063 -53471.3622 306.9541 -88506.2684 -53293.1713 306.5905 -12091.9506 185.0690 454695.8017 5.0175 3.8903 SMD 1612600 -15.5032 -7.34172 -10.834 0 -0 29.8596 PRESSURE: 1612600 -11877.2 307.258 -392.727 307.258 -12023.6 -428.801 -381.841 -430.69 -13701.9 GPRESSURE: 1612600 366.79 386.21 -210.02 415.52 266.415 -65.9472 -150.468 -179.221 -1618.38 PRESSAVG: 1612600 661.069 134.24 28.8241 134.24 588.197 -29.8813 37.4128 -36.9807 -1185.28 GPRESSAVG: 1612600 653.301 133.168 22.9947 129.107 591.057 -36.3275 42.0414 -30.0657 -1187.19 ENERGY: 1612600 6359.2066 12142.2034 4999.8372 237.2042 -113323.5645 1141.1481 3.4477 0.0000 34952.1870 -53488.3303 306.2293 -88440.5173 -53305.3985 307.8648 -12534.2433 -328.3907 455629.5319 21.3294 19.0546 SMD 1612700 -15.468 -7.26807 -10.7271 0 0 -7.61508 PRESSURE: 1612700 -11304.8 97.3624 141.053 97.3624 -11726 85.0296 152.884 83.8853 -13106.5 GPRESSURE: 1612700 879.234 -1.9058 94.5346 290.675 656.331 166.778 65.4735 107.849 -999.96 PRESSAVG: 1612700 689.875 174.034 -12.6588 174.034 445.307 -3.28203 -1.32061 -2.38347 -1191.59 GPRESSAVG: 1612700 702.45 167.904 -6.51018 173.35 445.584 3.82841 -9.36503 -4.39529 -1197.1 ENERGY: 1612700 6270.9844 12228.3800 4991.0467 241.3929 -113248.9960 905.6475 3.1388 0.0000 35307.1634 -53301.2424 309.3394 -88608.4058 -53119.1393 308.5178 -12045.7749 178.5351 455016.8190 -18.8030 -16.3538 SMD 1612800 -15.8472 -7.70525 -10.3313 0 0 -145.46 PRESSURE: 1612800 -12097.1 217.506 -161.757 217.506 -11986.9 467.288 -141.52 465.891 -13439.2 GPRESSURE: 1612800 17.4283 271.887 139.072 236.609 390.231 254.081 -107.584 258.189 -1336.11 PRESSAVG: 1612800 635.591 54.683 -40.2146 54.683 614.72 133.499 -23.849 133.533 -1207.67 GPRESSAVG: 1612800 627.942 53.6481 -43.901 56.8009 606.986 124.103 -36.8612 138.85 -1201.64 ENERGY: 1612800 6229.2376 12170.3600 5009.2451 240.5320 -113123.1859 934.3361 4.1697 0.0000 35209.4064 -53325.8990 308.4829 -88535.3054 -53139.3868 308.5850 -12507.7214 -309.4849 455248.6859 14.2139 11.0963 SMD 1612900 -15.6237 -8.22526 -10.9019 0 -0 52.4167 PRESSURE: 1612900 -11633.7 342.025 -208.443 342.025 -11562.5 234.164 -196.399 225.501 -13003 GPRESSURE: 1612900 672.481 118.702 -58.5367 -42.7808 640.301 170.078 -120.374 57.2933 -1035.66 PRESSAVG: 1612900 540.068 26.0256 57.3032 26.0256 619.333 187.16 72.6639 179.369 -1204.76 GPRESSAVG: 1612900 541.064 36.8768 62.724 18.7367 625.567 192.262 84.2608 170.08 -1208.02 ENERGY: 1612900 6194.8032 12174.7578 5019.9482 255.8951 -113288.8172 1025.0855 5.6317 0.0000 35295.0256 -53317.6700 309.2331 -88612.6956 -53133.0056 308.8468 -12066.4078 92.3751 454484.3628 -15.1181 -13.7977 SMD 1613000 -15.7996 -7.66145 -10.8039 0 -0 18.0164 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1613000 -11031 492.98 -259.875 492.98 -11187.8 226.212 -246.198 219.139 -13023.4 GPRESSURE: 1613000 1063.07 275.86 58.6814 166.305 881.247 188.339 -116.26 105.774 -857.132 PRESSAVG: 1613000 638.88 15.0112 -54.6787 15.0112 601.924 79.1165 -41.6299 70.9779 -1256.74 GPRESSAVG: 1613000 632.719 1.29832 -48.2357 15.3511 605.313 81.2005 -44.5086 71.8338 -1255.42 TIMING: 1613000 CPU: 8108.53, 0.0230486/step Wall: 8108.53, 0.0230486/step, 36.148 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1613000 6400.5976 12126.8828 4995.7698 271.7552 -113012.3488 1024.6638 5.1708 0.0000 34970.8948 -53216.6141 306.3932 -88187.5089 -53046.7465 308.1108 -11747.3919 362.3961 455743.3033 -5.3131 -5.7950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1613000 WRITING COORDINATES TO DCD FILE AT STEP 1613000 WRITING COORDINATES TO RESTART FILE AT STEP 1613000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1613000 FINISHED WRITING RESTART VELOCITIES SMD 1613100 -15.1952 -7.78638 -10.4551 0 0 -103.48 PRESSURE: 1613100 -11561.1 -113.651 -297.746 -113.651 -12014.8 36.8942 -291.637 36.8395 -13462.6 GPRESSURE: 1613100 397.296 -106.903 -32.7945 -98.897 219.957 60.9024 -85.0327 -2.20408 -1322.55 PRESSAVG: 1613100 655.938 -22.4936 7.00525 -22.4936 440.498 117.943 16.9884 112.542 -1087.23 GPRESSAVG: 1613100 655.148 -9.86557 6.46564 -23.8509 442.386 123.915 23.1836 114.669 -1087.21 ENERGY: 1613100 6418.2273 12257.8189 4983.2507 241.4986 -113187.4815 977.8603 4.5226 0.0000 35147.3355 -53156.9677 307.9391 -88304.3032 -52973.2083 308.5544 -12346.1871 -235.0987 455576.1312 3.0705 3.4422 SMD 1613200 -14.8235 -8.05432 -10.769 0 -0 5.20115 PRESSURE: 1613200 -11484.4 -85.1401 -351.664 -85.1401 -11656.8 151.19 -341.603 152.249 -12901.9 GPRESSURE: 1613200 885.051 -256.123 -168.983 -138.256 810.926 145.9 -241.045 242.311 -669.101 PRESSAVG: 1613200 628.458 -55.3875 -105.907 -55.3875 613.9 62.8693 -99.1702 60.249 -1151.78 GPRESSAVG: 1613200 639.624 -50.6746 -109.186 -55.4519 608.388 60.4084 -99.5738 54.6465 -1152.52 ENERGY: 1613200 6255.9078 12304.0605 5082.2983 237.6154 -113427.1318 1219.9702 4.5562 0.0000 35087.3430 -53235.3805 307.4135 -88322.7235 -53039.0224 309.0112 -12014.3673 342.2920 454406.3967 30.1937 31.8307 SMD 1613300 -15.1386 -7.7085 -10.7642 0 -0 3.19871 PRESSURE: 1613300 -11561.1 203.26 -269.865 203.26 -12107.5 8.98727 -266.032 16.0684 -12770.7 GPRESSURE: 1613300 342.951 28.9334 -6.59466 68.8388 323.426 65.1187 -310.549 38.1644 -871.576 PRESSAVG: 1613300 529.789 33.0417 -48.5195 33.0417 502.816 74.292 -41.6787 81.7566 -1095.78 GPRESSAVG: 1613300 521.881 27.4258 -52.7788 38.6807 502.977 63.6721 -47.5341 78.8414 -1100.37 ENERGY: 1613300 6275.4317 12163.7198 4966.5522 254.5744 -112884.6067 935.3664 3.5047 0.0000 35062.6138 -53222.8436 307.1968 -88285.4575 -53037.7038 307.4716 -12146.4242 -68.3997 456408.5964 -21.0585 -25.1722 SMD 1613400 -15.8067 -7.59096 -10.5545 0 0 -69.9853 PRESSURE: 1613400 -11748.2 129.476 -460.651 129.476 -12167 -18.0447 -457.726 -2.2546 -13829.4 GPRESSURE: 1613400 407.546 149.119 -205.905 126.482 457.051 -10.1225 -273.749 -31.1351 -1670.96 PRESSAVG: 1613400 560.128 34.3378 -61.4736 34.3378 485.517 58.478 -58.0665 66.6133 -1101.57 GPRESSAVG: 1613400 561.19 29.7899 -68.744 35.5063 496.352 57.0071 -56.3147 75.6452 -1103.95 ENERGY: 1613400 6414.0127 12137.8907 4950.1037 230.0882 -113190.6222 1045.5966 3.4281 0.0000 35103.7639 -53305.7383 307.5573 -88409.5022 -53128.3167 308.2570 -12581.5318 -268.7891 455944.6415 -18.6406 -15.4683 SMD 1613500 -15.6032 -7.64868 -10.4438 0 0 -108.809 PRESSURE: 1613500 -11582.9 -26.8668 -11.0504 -26.8668 -11346.9 211.87 -7.43617 219.767 -13179.8 GPRESSURE: 1613500 769.483 239.661 133.105 -29.0858 1055.78 -53.6447 84.4223 -96.6943 -922.296 PRESSAVG: 1613500 659.365 117.806 -41.1804 117.806 659.921 38.6056 -34.9856 47.7555 -1240.11 GPRESSAVG: 1613500 668.462 113.709 -32.4408 125.799 636.93 37.7565 -33.4146 43.8331 -1229.7 ENERGY: 1613500 6370.7868 12195.3357 4976.3568 215.3715 -113251.3821 1076.4940 2.0605 0.0000 35005.8144 -53409.1625 306.6992 -88414.9769 -53223.7747 307.7400 -12036.5325 300.9892 455112.7899 26.3916 25.2310 SMD 1613600 -15.4521 -7.77915 -10.9045 0 -0 50.898 PRESSURE: 1613600 -11788.9 208.415 -367.871 208.415 -11664.1 16.37 -365.784 18.6478 -13320.4 GPRESSURE: 1613600 527.577 61.2874 -93.1653 173.308 781.752 -65.6074 -137.522 -91.3205 -1212.96 PRESSAVG: 1613600 535.474 70.3136 15.1402 70.3136 605.196 -24.2602 18.1035 -17.3689 -1263.91 GPRESSAVG: 1613600 529.107 81.826 12.3629 60.9722 613.443 -7.51219 17.4478 -16.6702 -1277.54 ENERGY: 1613600 6293.3057 12154.8040 4973.7332 235.8929 -113374.8305 1113.0662 1.8029 0.0000 35119.2893 -53482.9363 307.6934 -88602.2256 -53297.7830 307.4825 -12257.8025 32.1234 455467.4208 -41.0811 -44.9981 SMD 1613700 -16.0802 -7.54264 -10.8964 0 -0 47.7161 PRESSURE: 1613700 -11855.8 138.3 -107.269 138.3 -11015.7 50.7922 -101.937 45.5628 -13495.4 GPRESSURE: 1613700 492.575 30.2097 144.15 109.713 835.262 105.709 -18.4045 157.237 -1400.98 PRESSAVG: 1613700 547.53 199.945 -54.2552 199.945 691.516 28.9057 -50.3523 28.3944 -1244.62 GPRESSAVG: 1613700 542.093 190.826 -46.7061 201.142 690.406 23.3817 -46.7697 37.6433 -1235.19 ENERGY: 1613700 6327.3747 12196.6069 5033.4413 250.2707 -113480.4599 1220.6451 3.1291 0.0000 35008.4963 -53440.4957 306.7227 -88448.9920 -53259.9663 307.8180 -12122.3196 -24.3799 455071.5285 -1.8581 -0.8956 SMD 1613800 -15.7019 -7.5805 -10.5193 0 0 -83.6225 PRESSURE: 1613800 -11798.7 364.032 -190.892 364.032 -11115.1 -194.424 -174.461 -205.859 -13686.9 GPRESSURE: 1613800 296.479 281.134 -105.445 414.679 638.931 -140.007 -21.5805 -214.495 -1357.55 PRESSAVG: 1613800 475.037 184.346 36.5253 184.346 706.849 -2.52436 47.6838 -13.9463 -1191.25 GPRESSAVG: 1613800 481.129 184.232 32.0444 183.065 706.147 0.893061 45.6386 -20.1971 -1188.88 ENERGY: 1613800 6390.5184 11981.1153 4998.0675 238.5082 -113044.0067 921.3134 2.7004 0.0000 35140.6156 -53371.1678 307.8802 -88511.7834 -53183.1360 307.9926 -12200.2281 -140.7140 455570.9605 -3.1216 -0.5359 SMD 1613900 -15.6656 -7.76467 -10.5296 0 0 -80.382 PRESSURE: 1613900 -11446.2 -22.3154 279.464 -22.3154 -11135.8 -411.865 295.242 -418.572 -13693.2 GPRESSURE: 1613900 493.713 -25.2537 266.987 11.0512 522.589 -219.935 303.863 -136.723 -1408.84 PRESSAVG: 1613900 513.234 162.448 -32.3656 162.448 713.192 -32.1825 -18.6188 -41.5423 -1267.89 GPRESSAVG: 1613900 506.264 163.829 -27.6826 157.358 723.021 -33.5535 -19.3859 -41.715 -1268.12 ENERGY: 1613900 6363.7611 12343.8694 5022.4236 255.9953 -113350.9467 991.7957 4.0286 0.0000 35087.8291 -53281.2438 307.4177 -88369.0729 -53092.1615 308.5482 -12091.7085 -130.8459 455594.9651 -13.8210 -12.9463 SMD 1614000 -15.9661 -7.34383 -10.7219 0 0 -13.9138 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1614000 -11395.6 123.107 -300.049 123.107 -11060.5 -99.5802 -284.258 -109.951 -13078.1 GPRESSURE: 1614000 686.241 226.867 -70.6227 54.7911 755.785 5.27349 -179.927 14.0307 -1071.38 PRESSAVG: 1614000 494.339 77.4971 40.1975 77.4971 810.089 -0.423272 57.201 -10.497 -1267.69 GPRESSAVG: 1614000 498.667 85.4649 27.1635 83.1248 807.304 -5.33812 52.7666 -9.36614 -1262.63 TIMING: 1614000 CPU: 8131.46, 0.0229247/step Wall: 8131.46, 0.0229247/step, 35.9471 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1614000 6365.1578 12416.7188 5058.4706 230.3239 -113240.1458 985.8156 4.4591 0.0000 34916.8981 -53262.3018 305.9201 -88179.1998 -53075.3651 307.6038 -11844.7021 123.5500 455628.0906 12.2478 14.4477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1614000 WRITING COORDINATES TO DCD FILE AT STEP 1614000 WRITING COORDINATES TO RESTART FILE AT STEP 1614000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1614000 FINISHED WRITING RESTART VELOCITIES SMD 1614100 -15.4242 -7.48213 -10.8542 0 -0 31.6929 PRESSURE: 1614100 -12069.2 -167.279 -204.459 -167.279 -11177.8 258.603 -191.683 252.208 -13613.3 GPRESSURE: 1614100 165.434 -110.982 -93.8504 26.9816 743.646 100.967 100.725 82.5511 -1348.47 PRESSAVG: 1614100 425.617 78.5191 24.7389 78.5191 777.986 -35.9356 37.5711 -45.4993 -1218.55 GPRESSAVG: 1614100 437.101 75.4998 41.4988 75.1139 775.98 -41.0597 32.8589 -43.1725 -1225.3 ENERGY: 1614100 6447.0314 12237.8051 5032.0055 231.4976 -113388.2040 1089.9779 4.5158 0.0000 35089.0053 -53256.3654 307.4280 -88345.3706 -53072.4154 308.0909 -12286.7520 -146.4619 455446.8359 -4.9831 -4.0718 SMD 1614200 -15.2148 -7.86648 -10.0932 0 0 -233.032 PRESSURE: 1614200 -11815.7 -199.989 414.536 -199.989 -11156.2 -12.6065 414.192 -5.80843 -13699.9 GPRESSURE: 1614200 431.556 -36.6184 405.268 -179.316 727.707 71.5134 223.561 -78.1495 -1443.16 PRESSAVG: 1614200 489.311 68.4503 81.2821 68.4503 876.499 47.9792 83.7321 46.0019 -1316.1 GPRESSAVG: 1614200 487.665 66.2825 67.835 62.3525 877.518 52.9611 91.4969 40.8017 -1313.33 ENERGY: 1614200 6436.5785 12224.8767 5033.9644 236.6578 -113483.9161 1230.5154 3.9289 0.0000 34982.0315 -53335.3628 306.4908 -88317.3943 -53148.4731 308.4790 -12223.9336 -94.6325 456923.8225 16.5717 17.2839 SMD 1614300 -15.161 -7.84651 -10.3924 0 0 -129.457 PRESSURE: 1614300 -11799.6 236.243 368.133 236.243 -11239.5 44.4274 364.144 53.4707 -13641 GPRESSURE: 1614300 353.673 186.464 303.8 159.157 741.546 -14.3383 281.199 273.628 -1273.77 PRESSAVG: 1614300 535.013 78.6589 52.713 78.6589 739.342 100.857 50.6411 106.314 -1339.9 GPRESSAVG: 1614300 523.463 76.2939 52.8472 79.9577 742.317 116.53 47.6358 106.598 -1333.38 ENERGY: 1614300 6337.7503 12166.7349 5031.7352 226.9822 -113334.0098 1138.1363 4.2346 0.0000 35115.6646 -53312.7717 307.6616 -88428.4363 -53127.2793 308.2730 -12226.6960 -59.5186 457154.3236 -21.8494 -22.5341 SMD 1614400 -14.9269 -7.80926 -11.095 0 -0 114.285 PRESSURE: 1614400 -11814.5 82.016 124.125 82.016 -11526.4 126.888 121.189 119.483 -13663.8 GPRESSURE: 1614400 459.989 72.7812 120.224 157.37 497.961 19.5639 -273.929 63.4596 -1553.71 PRESSAVG: 1614400 493.559 79.2616 102.504 79.2616 788.056 91.7535 99.1756 94.3531 -1251.72 GPRESSAVG: 1614400 498.78 89.9838 115.215 77.4765 783.984 78.0675 88.4664 100.343 -1259.11 ENERGY: 1614400 6400.9046 12127.6000 5038.2363 245.2704 -113156.7879 960.2929 2.6841 0.0000 35107.2282 -53274.5715 307.5877 -88381.7997 -53091.8118 308.1675 -12334.9056 -198.5872 456612.9952 9.9660 7.8851 SMD 1614500 -15.1562 -7.54861 -10.7382 0 0 -10.0046 PRESSURE: 1614500 -11994.2 -28.8684 422.767 -28.8684 -10706.2 -116.35 423.035 -128.87 -13523.5 GPRESSURE: 1614500 367.556 -5.63682 344.698 19.8651 1279.24 -91.675 69.9347 112.32 -1196.22 PRESSAVG: 1614500 393.68 167.145 105.258 167.145 816.435 65.7595 106.362 53.8443 -1250.47 GPRESSAVG: 1614500 403.967 169.117 96.0695 174.574 811.501 60.8563 122.377 62.7351 -1247.96 ENERGY: 1614500 6363.6043 12165.3114 5049.4007 243.1010 -113400.0596 1139.0453 2.4224 0.0000 35235.8648 -53201.3096 308.7147 -88437.1745 -53013.6644 308.1631 -12074.6454 150.1934 455499.4140 -13.4503 -10.8295 SMD 1614600 -15.8056 -7.50718 -10.7211 0 0 -16.2949 PRESSURE: 1614600 -11632.5 33.0896 476.657 33.0896 -12275.7 16.5657 485.379 11.0229 -14118 GPRESSURE: 1614600 509.015 34.9674 224.445 153.202 228.381 207.853 16.7857 186.373 -1331.68 PRESSAVG: 1614600 503.834 174.423 115.048 174.423 668.966 129.037 119.891 115.973 -1213.31 GPRESSAVG: 1614600 491.732 159.73 109.449 171.249 672.765 122.528 111.712 111.974 -1208.09 ENERGY: 1614600 6415.1701 12187.4218 5000.6512 247.9823 -113357.7324 970.3847 4.9992 0.0000 35387.3233 -53143.7997 310.0417 -88531.1230 -52951.2681 309.2897 -12675.4178 -198.0947 455103.5809 -13.5042 -14.5297 SMD 1614700 -15.9982 -7.778 -10.9996 0 -0 80.1215 PRESSURE: 1614700 -11469.2 85.4534 82.2345 85.4534 -11048.4 99.0212 88.3121 103.232 -13434.5 GPRESSURE: 1614700 955.623 116.589 132.256 210.446 1029.96 327.954 -122.678 333.118 -853.43 PRESSAVG: 1614700 507.499 135.058 127.097 135.058 696.23 61.0377 134.741 61.6307 -1295.71 GPRESSAVG: 1614700 510.068 133.502 136.175 141.541 690.282 68.4718 145.936 56.7595 -1297.54 ENERGY: 1614700 6359.8373 12198.2748 5059.0345 252.6183 -113602.9906 1276.4813 5.2677 0.0000 35240.4675 -53211.0092 308.7551 -88451.4767 -53024.5552 309.3707 -11984.0425 377.3845 454318.9501 -30.6606 -32.3976 SMD 1614800 -16.254 -7.40122 -10.5761 0 0 -67.3749 PRESSURE: 1614800 -12068 -96.4138 56.414 -96.4138 -11869.4 -229.107 63.934 -224.866 -13384.9 GPRESSURE: 1614800 221.49 -19.0661 214.123 179.019 68.4992 -24.5652 1.6878 -5.479 -1193.96 PRESSAVG: 1614800 461.638 149.921 44.4549 149.921 678.862 77.9959 51.6087 83.1446 -1189.28 GPRESSAVG: 1614800 461.846 157.734 49.8495 151.138 685.431 76.9252 50.4152 87.1646 -1197.85 ENERGY: 1614800 6367.2433 12267.5853 5033.7400 231.5102 -112981.4464 860.3983 3.7212 0.0000 34923.4296 -53293.8184 305.9774 -88217.2481 -53113.9941 308.9142 -12440.7672 -301.3235 454639.9360 -16.2605 -16.8577 SMD 1614900 -16.2608 -7.37769 -10.5283 0 0 -84.3286 PRESSURE: 1614900 -11776.2 134.065 195.11 134.065 -11177.3 73.4765 203.03 72.311 -13098.7 GPRESSURE: 1614900 664.55 136.492 -6.90665 93.4551 723.554 79.5647 102.521 61.7697 -751.184 PRESSAVG: 1614900 465.399 116.426 29.7904 116.426 635.296 -6.96561 37.3693 -5.8979 -1030.39 GPRESSAVG: 1614900 457.645 117.024 24.2079 104.957 642.663 -2.22028 31.6388 -11.4444 -1034.81 ENERGY: 1614900 6307.1576 12194.5480 5063.2695 255.6896 -113589.9513 1266.6345 2.3796 0.0000 35197.2586 -53303.0138 308.3765 -88500.2724 -53115.5910 307.9156 -12017.4249 212.3065 454408.8367 23.4358 21.8317 SMD 1615000 -15.6758 -7.63698 -10.6585 0 0 -39.4124 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1615000 -12142 522.067 -316.882 522.067 -10922.7 37.5538 -310.463 36.1325 -13022.7 GPRESSURE: 1615000 17.5823 268.937 -36.8418 169.405 910.635 27.1878 -148.994 -60.0696 -882.071 PRESSAVG: 1615000 456.132 95.7537 -13.4286 95.7537 686.404 59.856 -8.23527 58.3999 -1155.65 GPRESSAVG: 1615000 451.369 82.6405 -14.1572 101.348 681.949 52.3593 -10.7421 50.6349 -1139.77 TIMING: 1615000 CPU: 8154.46, 0.0230055/step Wall: 8154.46, 0.0230055/step, 36.0675 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1615000 6337.3126 12255.7215 5049.4974 261.5652 -113377.9246 1002.9906 2.3498 0.0000 35087.4102 -53381.0773 307.4141 -88468.4875 -53197.2080 308.9315 -12029.1402 15.3821 453750.3436 -4.3726 -2.1518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1615000 WRITING COORDINATES TO DCD FILE AT STEP 1615000 WRITING COORDINATES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART VELOCITIES SMD 1615100 -15.4052 -7.43156 -10.52 0 0 -87.9018 PRESSURE: 1615100 -11496.9 612.206 -248.209 612.206 -11234.5 -23.2822 -243.798 -23.8139 -13130 GPRESSURE: 1615100 300.622 402.852 -134.842 263.346 878.463 -71.7456 -105.655 130.964 -1113.82 PRESSAVG: 1615100 374.627 -36.9364 -22.8545 -36.9364 663.693 40.948 -18.8961 41.188 -1090.3 GPRESSAVG: 1615100 371.769 -12.467 -18.7958 -38.2551 666.603 44.1069 -17.0748 48.662 -1092.94 ENERGY: 1615100 6363.6055 12111.2832 5005.7947 246.7303 -113293.4061 1153.9267 2.9768 0.0000 35071.3511 -53337.7377 307.2734 -88409.0888 -53158.0998 308.8968 -11953.7795 21.7557 454984.0331 -17.3281 -18.1884 SMD 1615200 -15.6903 -7.77716 -10.619 0 0 -53.8485 PRESSURE: 1615200 -11674.4 128.073 -38.8209 128.073 -11181.1 259.796 -36.567 262.783 -12424.2 GPRESSURE: 1615200 451.328 184.105 -82.1256 146.383 935.399 97.5523 -71.4382 -109.529 -741.85 PRESSAVG: 1615200 417.55 1.54839 -8.55395 1.54839 679.309 50.6968 -3.85986 49.759 -1115 GPRESSAVG: 1615200 434.965 -2.666 -15.6136 1.00083 671.235 61.8488 2.06969 49.4189 -1123.29 ENERGY: 1615200 6352.5575 12105.6499 4966.0646 255.4854 -113367.0666 1257.4634 3.1489 0.0000 35087.7469 -53338.9501 307.4170 -88426.6970 -53152.9462 307.8411 -11759.8998 214.9589 455128.3566 -6.0452 -5.6953 LDB: ============= START OF LOAD BALANCING ============== 8166.69 LDB: ============== END OF LOAD BALANCING =============== 8166.69 SMD 1615300 -15.5542 -8.2198 -10.3863 0 0 -135.045 PRESSURE: 1615300 -11997.9 33.9976 -196.313 33.9976 -11949.6 401.307 -195.683 398.373 -12861 GPRESSURE: 1615300 98.3707 -12.4998 43.1919 -39.9839 448.815 315.984 -80.4624 248.433 -855.565 PRESSAVG: 1615300 412.164 71.2074 115.699 71.2074 453.282 118.574 120.513 116.947 -917.267 GPRESSAVG: 1615300 414.056 69.0562 117.271 72.3615 459.602 118.462 113.533 115.798 -912.178 ENERGY: 1615300 6269.3989 12190.1490 5028.6718 249.6815 -113217.0044 1104.4755 2.3630 0.0000 35084.0314 -53288.2333 307.3845 -88372.2647 -53101.6204 307.5986 -12269.5029 -102.7932 455812.7561 -17.2737 -12.8401 LDB: ============= START OF LOAD BALANCING ============== 8168.99 LDB: TIME 8169 LOAD: AVG 1.49918 MAX 1.55468 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21673 LDB: TIME 8169 LOAD: AVG 1.49918 MAX 1.55468 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21673 LDB: ============== END OF LOAD BALANCING =============== 8169 SMD 1615400 -16.1621 -7.78139 -10.5088 0 0 -92.8115 PRESSURE: 1615400 -11326.2 183.22 -330.394 183.22 -11847.9 139.965 -328.295 140.181 -13154.9 GPRESSURE: 1615400 832.325 178.832 -117.654 213.249 673.576 195.054 32.7688 -29.337 -632.88 PRESSAVG: 1615400 473.609 20.8505 74.6519 20.8505 520.311 143.404 76.8347 144.615 -1104.97 GPRESSAVG: 1615400 472.493 17.2233 65.6598 26.7517 523.496 139.288 88.6749 147.155 -1099.64 ENERGY: 1615400 6331.2613 12259.6950 5012.6302 244.2547 -113644.4499 1335.1822 2.2452 0.0000 35222.2096 -53236.9718 308.5951 -88459.1814 -53052.3189 307.9727 -12109.6919 291.0070 454663.4217 -37.0184 -34.5490 SMD 1615500 -15.9973 -7.32655 -11.0053 0 -0 79.314 PRESSURE: 1615500 -11722.6 216.835 29.2337 216.835 -11656.2 -94.9566 29.2378 -101.085 -13148.6 GPRESSURE: 1615500 716.036 225.97 89.9518 258.699 957.776 166.529 111.975 -156.142 -857.113 PRESSAVG: 1615500 600.645 82.9485 -3.57435 82.9485 504.583 19.7621 -1.653 16.4595 -1048.68 GPRESSAVG: 1615500 603.999 80.8388 1.41104 79.5556 497.942 16.7182 -17.3839 20.5654 -1053.57 ENERGY: 1615500 6437.7228 12228.6000 5042.8387 248.1071 -113670.5514 1318.8762 1.8967 0.0000 35076.6182 -53315.8916 307.3195 -88392.5098 -53133.7521 308.4111 -12175.8168 272.2328 454248.5429 18.8503 16.1243 SMD 1615600 -16.1275 -7.46595 -10.8399 0 -0 21.5116 PRESSURE: 1615600 -11717.6 -58.5631 88.7342 -58.5631 -12246.7 186.527 90.4265 183.487 -12989.3 GPRESSURE: 1615600 614.241 -98.4652 210.057 2.43533 392.892 198.29 164.692 347.827 -740.509 PRESSAVG: 1615600 537.934 -23.0196 90.6992 -23.0196 575.5 84.6863 92.7043 79.5388 -952.706 GPRESSAVG: 1615600 526.109 -24.523 98.2769 -26.6145 581.655 86.4854 96.7223 73.7079 -954.805 ENERGY: 1615600 6484.6492 12248.2454 5009.2721 246.6399 -113295.9464 1161.5329 2.0230 0.0000 34934.1883 -53209.3958 306.0716 -88143.5840 -53032.5880 308.2965 -12317.8564 88.8746 454659.5775 53.5757 50.9861 SMD 1615700 -16.5508 -7.01636 -10.8975 0 -0 41.1751 PRESSURE: 1615700 -11947.1 18.1129 218.492 18.1129 -12086.8 280.743 215.895 276.395 -12614.1 GPRESSURE: 1615700 316.742 110.929 193.244 131.264 469.692 215.633 62.6104 157.564 -642.209 PRESSAVG: 1615700 575.961 43.6474 86.6206 43.6474 513.282 77.2846 83.9425 75.092 -1055.11 GPRESSAVG: 1615700 573.808 42.8561 78.9916 43.4485 516.27 71.6349 95.7643 76.2278 -1063.47 ENERGY: 1615700 6287.7586 12239.0858 5008.9623 264.3247 -113366.9379 1201.6954 2.4398 0.0000 35193.4066 -53169.2647 308.3427 -88362.6713 -52981.2874 308.1903 -12216.0125 48.0749 455293.3668 11.3767 8.8684 SMD 1615800 -16.6188 -7.4811 -10.7906 0 -0 3.68892 PRESSURE: 1615800 -11640.2 -75.2875 552.432 -75.2875 -12012.2 265.992 557.111 253.558 -13504.3 GPRESSURE: 1615800 410.14 -272.615 462.735 -41.11 460.228 176.114 394.762 -7.87313 -1370.98 PRESSAVG: 1615800 664.602 55.5837 88.8347 55.5837 500.273 107.856 90.5165 100.368 -1133.33 GPRESSAVG: 1615800 658.808 64.4813 91.6555 61.6318 489.004 107.058 77.9813 98.9954 -1125.48 ENERGY: 1615800 6373.3032 12270.4395 4985.6678 260.7280 -113368.9044 1160.4466 3.4944 0.0000 35198.8096 -53116.0154 308.3901 -88314.8249 -52931.3328 309.4128 -12385.5593 -166.8717 456031.0224 10.5146 7.4449 SMD 1615900 -16.1856 -7.92101 -10.9985 0 -0 75.5677 PRESSURE: 1615900 -11402 85.7528 192.588 85.7528 -11976.7 98.6596 192.662 82.1703 -13390.6 GPRESSURE: 1615900 596.539 32.3456 226.049 -59.489 355.837 101.114 148.634 -105.491 -1473.75 PRESSAVG: 1615900 609.896 65.6267 75.9074 65.6267 516.018 69.7936 78.7262 56.7563 -1170.18 GPRESSAVG: 1615900 616.827 54.5626 71.3285 56.3523 522.572 65.5419 85.5577 57.877 -1166.28 ENERGY: 1615900 6431.9385 12290.7807 5029.3467 254.8307 -113287.4661 1086.5318 2.1496 0.0000 34962.0083 -53229.8797 306.3154 -88191.8881 -53051.7983 308.6131 -12256.4610 -173.7919 455275.6985 -14.7547 -8.9592 SMD 1616000 -16.1984 -7.69449 -10.7242 0 0 -20.0832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1616000 -11073.4 -145.617 134.669 -145.617 -11948.9 61.6963 140.317 48.7398 -13338.2 GPRESSURE: 1616000 1053.9 -252.263 127.886 -91.6237 207.564 87.139 173.918 4.74782 -1264.78 PRESSAVG: 1616000 668.018 -42.0787 137.517 -42.0787 546.532 -52.3191 139.926 -69.2487 -1248.61 GPRESSAVG: 1616000 667.695 -39.0279 140.031 -33.8192 540.731 -38.4511 140.02 -72.0797 -1247.15 TIMING: 1616000 CPU: 8177.45, 0.0229866/step Wall: 8177.45, 0.0229866/step, 36.0315 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1616000 6403.5131 12157.2562 5028.0490 233.7889 -113528.8078 1255.2392 2.0491 0.0000 35084.8294 -53364.0828 307.3915 -88448.9123 -53179.6935 308.3268 -12120.1447 -1.1054 454709.6082 -11.3526 -12.9063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1616000 WRITING COORDINATES TO DCD FILE AT STEP 1616000 WRITING COORDINATES TO RESTART FILE AT STEP 1616000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1616000 FINISHED WRITING RESTART VELOCITIES SMD 1616100 -16.4769 -7.59745 -10.3867 0 0 -137.686 PRESSURE: 1616100 -11735.3 -159.591 196.555 -159.591 -12041.3 -133.876 200.905 -137.593 -13631.4 GPRESSURE: 1616100 322.309 -170.58 229.255 -374.897 339.875 -149.721 192.934 -151.153 -1552.83 PRESSAVG: 1616100 610.4 -59.6218 67.3062 -59.6218 603.685 30.0531 73.511 22.9622 -1291.69 GPRESSAVG: 1616100 611.523 -56.9435 79.6736 -60.325 605.625 22.3838 66.4193 31.5858 -1292.15 ENERGY: 1616100 6403.3222 12228.8012 5043.8841 242.5778 -113295.2777 1025.0557 2.1190 0.0000 34940.3732 -53409.1444 306.1258 -88349.5176 -53227.6140 307.8850 -12469.3607 -296.8828 455537.0542 -25.8677 -24.9992 SMD 1616200 -16.6878 -7.78483 -10.8026 0 -0 6.45149 PRESSURE: 1616200 -11554.6 404.506 -6.21826 404.506 -11599.7 10.823 -3.00563 6.42686 -13522.3 GPRESSURE: 1616200 659.829 315.348 -4.01562 329.089 468.284 24 -80.3309 -15.9056 -1350.96 PRESSAVG: 1616200 698.006 -25.4739 202.028 -25.4739 596.507 26.7426 204.54 23.6065 -1346.77 GPRESSAVG: 1616200 696.928 -19.0498 192.933 -24.1806 595.872 22.0744 204.226 14.4469 -1344.78 ENERGY: 1616200 6372.0472 12181.4164 5012.7401 256.9924 -113477.0672 1150.5040 2.1224 0.0000 35133.9856 -53367.2591 307.8221 -88501.2447 -53181.7035 307.8967 -12225.5242 -74.2827 454538.7818 -17.4174 -17.3275 SMD 1616300 -16.7334 -7.87928 -11.1286 0 -0 119.376 PRESSURE: 1616300 -10954.1 -67.7798 182.397 -67.7798 -11778.1 -498.214 174.285 -503.194 -13227.9 GPRESSURE: 1616300 1204.75 7.96719 52.7595 -1.85252 474.704 -506.283 34.3519 -247.195 -951.393 PRESSAVG: 1616300 724.882 13.9193 4.90176 13.9193 592.424 -15.5709 1.41959 -20.5981 -1205.8 GPRESSAVG: 1616300 718.615 2.25414 4.29904 13.0069 585.943 -10.7474 9.09687 -15.6031 -1201.46 ENERGY: 1616300 6421.0364 12173.2922 5052.4358 267.3389 -113419.1344 1167.6350 1.9352 0.0000 35000.4181 -53335.0429 306.6519 -88335.4610 -53148.8046 307.8527 -11986.7242 242.6859 455264.0575 37.1695 34.3645 SMD 1616400 -16.5271 -7.42566 -10.5699 0 0 -75.0556 PRESSURE: 1616400 -12103.3 -120.176 80.954 -120.176 -11417.2 3.02384 77.3 -1.21187 -13374.9 GPRESSURE: 1616400 534.118 -270.399 -41.8785 -96.109 671.099 19.7205 66.1265 136.337 -1217.21 PRESSAVG: 1616400 629.806 -78.7798 77.8997 -78.7798 570.557 -48.3697 71.6299 -52.9186 -1293.54 GPRESSAVG: 1616400 642.381 -73.9638 71.0183 -81.4524 574.051 -50.4403 62.8322 -57.3742 -1299.77 ENERGY: 1616400 6380.3926 12194.7878 5011.1807 247.9283 -113430.2843 1288.4168 1.5555 0.0000 34940.6406 -53365.3820 306.1282 -88306.0226 -53175.6864 308.4315 -12298.4654 -3.9988 455289.5740 -31.0605 -27.7779 SMD 1616500 -16.3314 -7.51991 -10.5953 0 0 -66.5956 PRESSURE: 1616500 -11740.9 145.29 5.61378 145.29 -11178.5 -294.237 6.35541 -298.656 -13603.3 GPRESSURE: 1616500 243.67 162.864 88.7048 -112.131 651.922 -97.6538 215.43 -166.284 -1346.78 PRESSAVG: 1616500 717.701 3.29544 -14.5418 3.29544 616.726 -25.9276 -13.1073 -30.4053 -1272.11 GPRESSAVG: 1616500 711.877 7.30391 1.75899 -0.455533 621.422 -23.9644 -14.6793 -31.4414 -1271.54 ENERGY: 1616500 6264.0901 12196.6560 4963.6072 245.2060 -113091.3205 1007.0897 1.4598 0.0000 35166.9287 -53246.2829 308.1108 -88413.2116 -53057.6344 308.4113 -12174.2206 -150.3977 455710.8542 20.7705 20.5878 SMD 1616600 -15.9876 -7.41625 -10.9644 0 -0 61.2958 PRESSURE: 1616600 -11879.8 -12.2761 12.3949 -12.2761 -12039.3 -475.576 7.72784 -475.02 -14426.4 GPRESSURE: 1616600 192.018 -106.162 192.143 -44.8262 197.967 -430.672 177.81 -325.944 -1796.36 PRESSAVG: 1616600 659.572 -44.0778 94.694 -44.0778 596.345 -35.1797 93.009 -37.9883 -1227.62 GPRESSAVG: 1616600 655.72 -47.4577 86.4026 -40.3784 600.795 -27.5265 102.334 -39.7184 -1225.3 ENERGY: 1616600 6436.3535 12239.9430 4995.6539 243.6317 -113357.2681 1147.0177 2.1601 0.0000 35058.6982 -53233.8101 307.1625 -88292.5083 -53053.9831 308.0878 -12781.8156 -468.7903 455005.7096 9.4316 10.4044 SMD 1616700 -15.8384 -7.20127 -11.068 0 -0 96.9398 PRESSURE: 1616700 -11323.7 -544.496 -22.2808 -544.496 -11021 215.833 -34.7397 223.642 -13037.9 GPRESSURE: 1616700 1220.6 -208.751 -116.492 -324.222 1386.16 161.254 -173.582 117.08 -618.655 PRESSAVG: 1616700 711.855 -57.0065 56.9799 -57.0065 545.903 -17.8711 47.8937 -14.3014 -1354.56 GPRESSAVG: 1616700 718.745 -55.6306 63.2772 -44.4529 551.587 -12.5734 59.0431 -4.42349 -1354.27 ENERGY: 1616700 6343.9058 12226.4959 5025.6246 238.8067 -113713.9183 1446.3286 2.6047 0.0000 35114.9645 -53315.1875 307.6555 -88430.1519 -53134.4591 308.8323 -11794.1733 662.7013 453643.9586 -32.2669 -27.9800 SMD 1616800 -15.9297 -7.08717 -10.9791 0 -0 65.6759 PRESSURE: 1616800 -11289.6 -334.67 53.2378 -334.67 -11588.3 -107.966 41.5976 -97.3823 -13310.9 GPRESSURE: 1616800 646.158 -226.221 98.445 -144.552 851.579 -130.913 -20.9175 70.781 -1136.65 PRESSAVG: 1616800 697.261 -39.6965 67.7883 -39.6965 609.723 53.7741 55.3956 66.9317 -1259.83 GPRESSAVG: 1616800 696.839 -34.2566 50.5137 -51.0405 598.931 35.9436 48.6381 61.8055 -1268.43 ENERGY: 1616800 6487.5182 12245.9891 5047.7543 227.8358 -113511.4272 1177.7997 3.0988 0.0000 34840.5040 -53480.9272 305.2508 -88321.4313 -53297.5204 308.2229 -12062.9057 120.3630 454145.2063 15.7171 9.1122 SMD 1616900 -15.905 -7.17316 -10.7409 0 0 -17.4047 PRESSURE: 1616900 -11294.9 -270.681 -281.975 -270.681 -12984 -86.5122 -288.694 -79.9826 -13939.8 GPRESSURE: 1616900 645.757 -170.716 -65.2546 108.5 -180.058 175.727 -31.8484 126.476 -1647.56 PRESSAVG: 1616900 704.911 -92.3898 96.8002 -92.3898 520.432 -36.5761 88.009 -27.5296 -1221.89 GPRESSAVG: 1616900 702.084 -98.036 105.574 -87.7452 523.842 -22.7914 94.3659 -30.5119 -1218.26 ENERGY: 1616900 6409.4594 12187.6560 5043.8347 271.2042 -113384.3268 971.2520 1.6642 0.0000 35042.7243 -53456.5321 307.0226 -88499.2564 -53270.4319 307.1163 -12739.5822 -393.9530 455057.5777 1.1503 2.5563 SMD 1617000 -15.8888 -7.76397 -10.2002 0 0 -205.578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1617000 -11419 -383.715 -214.581 -383.715 -12401.9 131.913 -218.505 140.123 -13946.1 GPRESSURE: 1617000 649.043 -94.2967 1.86659 -106.551 70.8848 138.79 -50.5452 92.3372 -1589.98 PRESSAVG: 1617000 792.532 -88.7987 116.549 -88.7987 514.255 63.0796 112.282 66.0651 -1262.68 GPRESSAVG: 1617000 787.024 -97.6599 123.211 -94.4254 512.569 50.6336 97.7663 76.131 -1262.43 TIMING: 1617000 CPU: 8200.38, 0.0229272/step Wall: 8200.38, 0.0229272/step, 35.9321 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1617000 6347.0028 12190.5340 5027.4457 256.2056 -113324.4859 1100.5889 1.6836 0.0000 35019.1511 -53381.8743 306.8160 -88401.0254 -53202.3573 307.8650 -12589.0140 -290.0159 455630.1039 14.7040 12.3886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1617000 WRITING COORDINATES TO DCD FILE AT STEP 1617000 WRITING COORDINATES TO RESTART FILE AT STEP 1617000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1617000 FINISHED WRITING RESTART VELOCITIES SMD 1617100 -15.4497 -7.47868 -10.0831 0 0 -246.616 PRESSURE: 1617100 -10877.1 -274.919 51.3587 -274.919 -11827.5 -279.801 48.9046 -265.555 -13660.7 GPRESSURE: 1617100 1115.05 -88.9135 74.8571 -113.532 371.791 -131.74 85.0365 -223.581 -1145.96 PRESSAVG: 1617100 712.037 -90.5026 93.6547 -90.5026 437.838 15.7533 88.1126 25.3097 -1166.29 GPRESSAVG: 1617100 717.005 -86.0872 85.8129 -85.6853 430.638 28.5194 90.8713 6.59204 -1169.35 ENERGY: 1617100 6271.9536 12173.9904 5057.3808 248.8262 -113439.4267 1291.3589 1.9994 0.0000 35052.9096 -53341.0078 307.1118 -88393.9174 -53154.6418 307.8961 -12121.7853 113.6292 455476.2844 -5.4723 -7.2360 SMD 1617200 -15.5967 -7.9838 -10.9833 0 -0 65.7588 PRESSURE: 1617200 -11152.3 -249.663 -97.4866 -249.663 -11334.1 86.5514 -106.4 101.383 -13086.9 GPRESSURE: 1617200 1198.68 -373.123 61.312 -148.209 794.949 128.914 -213.641 114.743 -712.022 PRESSAVG: 1617200 806.635 -203.672 89.993 -203.672 399.756 -43.9429 86.3831 -30.6505 -1278.03 GPRESSAVG: 1617200 808.364 -198.416 100.734 -204.073 397.646 -52.3511 86.1743 -19.4392 -1273.62 ENERGY: 1617200 6353.2875 12266.3538 5001.2125 270.9362 -113741.2721 1494.5161 2.3055 0.0000 34935.0015 -53417.6591 306.0788 -88352.6606 -53233.6241 306.8708 -11857.7667 427.2035 454566.1361 -23.8812 -22.5362 SMD 1617300 -15.7589 -7.65365 -10.8054 0 -0 3.61285 PRESSURE: 1617300 -11534.9 421.077 157.497 421.077 -10836.8 234.478 154.202 234.662 -13088.1 GPRESSURE: 1617300 824.914 87.658 15.6197 122.057 1116.4 224.43 55.2431 152.313 -721.041 PRESSAVG: 1617300 662.07 -51.4 92.2864 -51.4 557.182 55.1873 85.004 64.3835 -1212.16 GPRESSAVG: 1617300 668.212 -54.6878 84.7681 -56.9887 569.044 56.1995 82.4556 70.7915 -1221.82 ENERGY: 1617300 6414.1650 12098.9579 5040.5663 249.5671 -113725.8432 1536.3895 1.2673 0.0000 35025.4118 -53359.5183 306.8709 -88384.9301 -53172.4987 307.4264 -11819.9294 406.7575 453927.5590 2.3634 5.1462 SMD 1617400 -15.2519 -7.79813 -10.47 0 0 -113.247 PRESSURE: 1617400 -12252.5 -139.255 82.109 -139.255 -11612 174.294 84.2061 175.914 -14208.5 GPRESSURE: 1617400 225.377 -169.128 80.3019 -139.708 362.806 51.172 85.2499 141.824 -1893.54 PRESSAVG: 1617400 572.79 -82.3302 44.5657 -82.3302 660.996 0.857467 47.0998 2.19758 -1184.7 GPRESSAVG: 1617400 566.289 -83.544 49.6461 -75.48 654.354 3.65083 49.7941 -4.84438 -1180.7 ENERGY: 1617400 6333.1412 12236.5187 5023.3966 262.0377 -113576.8515 1076.3385 1.4475 0.0000 35177.4183 -53466.5531 308.2027 -88643.9713 -53277.5391 307.7458 -12690.9822 -435.1176 455282.5030 16.3615 13.3159 SMD 1617500 -15.4458 -7.52797 -10.8129 0 -0 5.51211 PRESSURE: 1617500 -12063.8 -144.138 -27.1382 -144.138 -12116.1 -158.8 -35.4452 -151.021 -13283.5 GPRESSURE: 1617500 393.284 -271.762 50.6826 -44.3115 120.897 43.2388 -43.0055 -23.6493 -1218.69 PRESSAVG: 1617500 654.006 -64.9438 -32.0222 -64.9438 631.144 2.11976 -37.0328 2.44713 -1170.32 GPRESSAVG: 1617500 647.345 -62.3123 -34.7299 -69.3572 628.291 -6.4591 -31.6078 0.37258 -1170.32 ENERGY: 1617500 6438.4257 12136.6143 5033.9941 242.9031 -113536.8119 1105.5368 2.7666 0.0000 35064.7542 -53511.8171 307.2156 -88576.5714 -53326.9005 307.8030 -12487.7590 -234.8357 455783.5196 38.2773 35.1045 SMD 1617600 -16.1232 -7.51327 -10.9302 0 -0 45.9259 PRESSURE: 1617600 -11416.3 -19.7998 -134.028 -19.7998 -11618.9 -412.721 -146.442 -403.018 -12756.6 GPRESSURE: 1617600 774.899 64.2714 -191.612 5.70963 379.505 -235.706 -113.953 -277.22 -891.947 PRESSAVG: 1617600 577.033 -42.8521 -40.0572 -42.8521 606.069 -17.0716 -48.8926 -5.09619 -1187.25 GPRESSAVG: 1617600 581.063 -40.9055 -31.3797 -40.6221 614.736 -24.683 -59.6296 1.61 -1187.03 ENERGY: 1617600 6357.5700 12261.1307 5093.3869 243.4700 -113667.6151 1371.8364 3.0553 0.0000 34859.9733 -53477.1925 305.4214 -88337.1658 -53288.8979 306.9806 -11930.6022 87.4858 455924.7515 -1.3834 2.9238 SMD 1617700 -15.6872 -7.68611 -10.7018 0 0 -33.7496 PRESSURE: 1617700 -11658.3 206.698 -324.145 206.698 -11404.1 -453.77 -333.175 -449.18 -12517 GPRESSURE: 1617700 807.192 137.49 -190.966 120.477 533.033 -478.262 -155.428 -385.823 -731.135 PRESSAVG: 1617700 582.233 -6.68967 -122.369 -6.68967 458.783 -70.0222 -134.419 -58.9485 -1043.58 GPRESSAVG: 1617700 583.226 0.202237 -127.607 5.50767 452.99 -56.1704 -132.091 -60.1412 -1038.97 ENERGY: 1617700 6358.4681 12130.8922 5060.7027 252.7963 -113380.4979 1192.9780 3.3868 0.0000 34952.1974 -53429.0764 306.2294 -88381.2738 -53245.8282 306.9343 -11859.7796 203.0299 455679.2097 -0.8539 -0.9166 SMD 1617800 -15.5976 -7.80027 -10.0308 0 0 -267.229 PRESSURE: 1617800 -12260.8 241.66 -163.888 241.66 -12425.5 -331.516 -164.906 -332.864 -13027.4 GPRESSURE: 1617800 296.154 135.415 -189.141 87.2329 0.975137 -243.541 -208.791 -150.101 -1157.49 PRESSAVG: 1617800 482.639 -58.8861 -25.1556 -58.8861 554.579 -168.004 -28.7409 -165.715 -954.202 GPRESSAVG: 1617800 481.152 -64.4707 -23.9063 -69.7783 553.192 -166.988 -15.0772 -150.387 -949.613 ENERGY: 1617800 6459.1936 12112.0161 5049.2565 246.7623 -113518.9144 1207.4114 3.1463 0.0000 35070.0340 -53371.0943 307.2618 -88441.1283 -53195.7757 308.1610 -12571.2200 -286.7884 456254.6718 27.6720 28.2437 SMD 1617900 -15.7963 -7.77044 -10.1751 0 0 -217.443 PRESSURE: 1617900 -11469.8 52.535 -307.661 52.535 -11891.5 -306.212 -297.456 -306.348 -12915.6 GPRESSURE: 1617900 818.081 197.547 -107.309 39.5124 712.941 -136.91 -320.777 -109.294 -753.251 PRESSAVG: 1617900 551.588 -5.91363 -0.4746 -5.91363 463.388 -220.077 3.79456 -217.624 -965.774 GPRESSAVG: 1617900 547.126 1.69949 1.97822 -8.5695 477.617 -221.415 2.24181 -227.537 -975.702 ENERGY: 1617900 6390.1713 12148.2381 5007.6620 242.0306 -113393.8532 1244.3554 3.7973 0.0000 35055.2623 -53302.3362 307.1324 -88357.5985 -53117.4353 309.0554 -12092.2968 259.2571 455522.9199 16.4007 16.3470 SMD 1618000 -15.5649 -7.85505 -10.8803 0 -0 27.1848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1618000 -12023.3 -34.7019 -68.866 -34.7019 -12661.6 -219.922 -67.6017 -223.524 -13079 GPRESSURE: 1618000 278.404 236.192 -61.1017 86.3373 -62.7093 -78.6509 -128.373 83.1596 -1040.82 PRESSAVG: 1618000 565.18 -16.1727 -33.8967 -16.1727 514.857 -81.1936 -26.7176 -81.2253 -1081.22 GPRESSAVG: 1618000 559.401 -21.3984 -38.6543 -7.2353 507.572 -80.4939 -40.7125 -88.8635 -1082.01 TIMING: 1618000 CPU: 8223.49, 0.0231136/step Wall: 8223.49, 0.0231136/step, 36.2177 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1618000 6396.5785 12258.9746 5056.2827 245.8764 -113194.9562 1059.1064 3.1240 0.0000 34828.0810 -53346.9325 305.1420 -88175.0136 -53163.0694 307.8939 -12587.9885 -275.0421 457180.5028 -0.3945 -5.0116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1618000 WRITING COORDINATES TO DCD FILE AT STEP 1618000 WRITING COORDINATES TO RESTART FILE AT STEP 1618000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1618000 FINISHED WRITING RESTART VELOCITIES SMD 1618100 -14.874 -7.73185 -10.7349 0 0 -23.6575 PRESSURE: 1618100 -11535.6 -165.223 261.112 -165.223 -12379.8 -239.358 255.164 -244.541 -12716.6 GPRESSURE: 1618100 542.607 -24.2269 352.454 149.873 231.867 -117.347 135.137 23.9463 -846.047 PRESSAVG: 1618100 550.998 -17.4663 18.2976 -17.4663 473.449 8.66909 19.1254 3.84638 -929.128 GPRESSAVG: 1618100 552.712 -8.7642 16.7976 -21.4766 468.436 2.39183 29.2594 7.04625 -925.344 ENERGY: 1618100 6341.7820 12144.7013 5045.4524 241.0051 -113605.7297 1313.5386 3.7805 0.0000 35166.6689 -53348.8009 308.1085 -88515.4698 -53163.8462 307.9222 -12210.6703 -23.8577 456331.0237 31.7734 31.9349 SMD 1618200 -15.6515 -8.13595 -10.7899 0 0 -4.89656 PRESSURE: 1618200 -11290.4 109.626 50.7181 109.626 -11259.3 -435.775 43.6899 -444.908 -12390.4 GPRESSURE: 1618200 791.028 295.215 31.0444 9.57759 978.55 -192.736 38.1752 -279.691 -704.673 PRESSAVG: 1618200 520.084 37.3133 41.9016 37.3133 611.229 -23.1073 34.0524 -29.7446 -1068.94 GPRESSAVG: 1618200 524.17 24.811 35.6751 43.9515 609.511 -21.8594 26.2099 -29.6624 -1067.59 ENERGY: 1618200 6376.7221 12176.8888 5008.2563 242.1910 -113421.1248 1224.8500 3.0032 0.0000 35056.8463 -53332.3671 307.1463 -88389.2134 -53148.3367 307.6879 -11646.6852 354.9682 455866.6303 20.7913 22.0296 SMD 1618300 -15.7157 -7.68023 -10.8921 0 -0 30.2651 PRESSURE: 1618300 -11697 314.129 145.847 314.129 -11903.5 -88.0471 140.199 -105.142 -12867.2 GPRESSURE: 1618300 620.781 240.711 10.0884 182.251 517.524 23.5057 -39.2661 -10.922 -971.243 PRESSAVG: 1618300 516.5 134.481 17.7095 134.481 536.618 -15.4984 12.7763 -27.2959 -1065.14 GPRESSAVG: 1618300 524.171 126.296 16.6125 126.702 537.557 -5.61636 9.06692 -29.8796 -1066.27 ENERGY: 1618300 6449.9449 12119.8523 5088.7487 256.0459 -113519.2880 1245.7079 3.0974 0.0000 35026.1825 -53329.7085 306.8776 -88355.8910 -53148.0681 307.9555 -12155.9046 55.6872 456122.3609 -4.0065 -1.5128 SMD 1618400 -15.5264 -7.57423 -11.2035 0 -0 138.076 PRESSURE: 1618400 -11757 -201.946 610.388 -201.946 -11333.4 -45.5378 609.042 -58.1589 -13409 GPRESSURE: 1618400 647.207 -159.49 381.013 -59.7127 1051.91 69.3324 224.089 117.581 -1411.34 PRESSAVG: 1618400 552.131 107.687 53.0656 107.687 594.426 3.61701 50.7428 -10.2187 -1089.89 GPRESSAVG: 1618400 553.169 118.66 53.5616 102.147 595.875 6.45144 51.5566 -12.1583 -1095.42 ENERGY: 1618400 6360.0510 12277.4878 5085.2355 253.0306 -113539.7679 1190.5163 3.3465 0.0000 34964.2282 -53405.8720 306.3348 -88370.1003 -53219.1063 307.8977 -12166.4504 95.9269 456137.6726 18.8893 17.8760 SMD 1618500 -15.6746 -7.91273 -10.9333 0 -0 43.8685 PRESSURE: 1618500 -11350.3 12.0624 34.4951 12.0624 -12026.1 71.815 35.9073 63.7615 -13529.2 GPRESSURE: 1618500 776.306 147.071 88.3807 -84.7292 516.293 165.077 -153.038 235.15 -1306.2 PRESSAVG: 1618500 686.742 82.6344 88.2447 82.6344 532.666 10.24 88.1648 -2.56378 -1238.59 GPRESSAVG: 1618500 678.893 80.1713 98.528 89.4843 531.133 5.52234 95.8163 6.76058 -1228.83 ENERGY: 1618500 6402.0548 12191.6071 5028.3154 268.3408 -113444.4876 1061.9212 3.0683 0.0000 35073.6373 -53415.5427 307.2934 -88489.1800 -53231.5775 307.9023 -12301.8877 -4.5349 455304.4742 -6.3953 -6.2668 SMD 1618600 -15.7247 -7.99965 -10.1967 0 0 -212.377 PRESSURE: 1618600 -11196 -260.233 29.1191 -260.233 -11718.7 -53.0546 32.8855 -62.2406 -13249.6 GPRESSURE: 1618600 953.6 -80.8795 -145.616 -68.1306 540.989 168.942 -30.6076 162.399 -991.018 PRESSAVG: 1618600 502.48 65.4034 -20.9928 65.4034 631.149 99.3328 -16.9702 89.7035 -1092.09 GPRESSAVG: 1618600 504.406 57.9388 -33.8464 65.0661 634.328 92.4457 -21.115 92.0459 -1097.45 ENERGY: 1618600 6308.7614 12212.5154 5085.8801 251.2945 -113452.1669 1087.9632 3.6302 0.0000 34976.3524 -53525.7697 306.4410 -88502.1221 -53331.0493 307.5000 -12054.7770 167.8569 455391.5024 13.8462 13.7623 SMD 1618700 -16.0161 -8.22427 -10.1585 0 0 -225.979 PRESSURE: 1618700 -11782.3 -79.8898 -40.4557 -79.8898 -11717.7 -27.2323 -28.4612 -46.9709 -13497 GPRESSURE: 1618700 445.058 66.3706 -202.302 93.3509 222.839 26.5136 -62.7549 8.25474 -1277.97 PRESSAVG: 1618700 660.949 -33.5218 -14.9115 -33.5218 583.174 39.4529 -5.66355 24.7244 -1193.82 GPRESSAVG: 1618700 660.928 -18.9 -10.7722 -40.0975 578.555 40.3781 -0.46178 10.6017 -1201.4 ENERGY: 1618700 6295.2524 12232.8376 5060.8502 233.0566 -113322.9605 1014.8690 3.4345 0.0000 35041.9179 -53440.7423 307.0155 -88482.6602 -53248.5287 307.0826 -12332.3161 -203.3583 456891.0148 16.7690 12.6929 SMD 1618800 -15.9729 -7.5615 -10.6987 0 0 -38.6813 PRESSURE: 1618800 -11387.7 -235.07 -286.255 -235.07 -11405.2 45.3817 -280.404 23.8952 -13175.7 GPRESSURE: 1618800 565.873 164.729 -271.892 -22.7461 706.525 107.263 -218.635 59.7573 -1255.17 PRESSAVG: 1618800 641.308 -40.4559 60.8286 -40.4559 548.334 -21.8921 70.5088 -45.2867 -1142.25 GPRESSAVG: 1618800 630.909 -46.3703 65.2731 -33.8264 552.619 -13.5593 73.3889 -37.7203 -1130.55 ENERGY: 1618800 6285.2621 12187.9058 5086.2464 255.1904 -113443.5219 1151.3347 2.7150 0.0000 35074.2626 -53400.6048 307.2989 -88474.8675 -53207.8226 307.3711 -11989.5259 5.7412 455730.0369 15.7960 17.6587 SMD 1618900 -15.9708 -7.72744 -10.8044 0 0 -2.27647 PRESSURE: 1618900 -11270.2 -337.7 -147.256 -337.7 -11235.9 176.566 -141.222 170.891 -13224.4 GPRESSURE: 1618900 844.508 -263.031 -62.0916 -129.467 824.262 128.471 -85.8045 180.161 -1153.68 PRESSAVG: 1618900 692.783 44.1364 12.8088 44.1364 487.882 89.9871 18.9788 75.3376 -1236.25 GPRESSAVG: 1618900 705.271 34.7441 6.541 32.7917 488.129 93.6175 15.2981 69.0421 -1230.87 ENERGY: 1618900 6348.7645 12165.2152 5042.9853 276.3495 -113605.9535 1323.8143 2.0053 0.0000 35032.3150 -53414.5045 306.9314 -88446.8194 -53233.6776 307.2832 -11910.1498 171.6975 456243.6530 -18.5280 -12.4899 SMD 1619000 -16.0528 -7.98377 -10.4036 0 0 -141.871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1619000 -11938.4 231.632 -152.799 231.632 -11928.7 35.8111 -149.465 26.5733 -13953.1 GPRESSURE: 1619000 247.062 389.588 -30.748 290.815 131.869 -46.6917 2.78281 23.8098 -1727.35 PRESSAVG: 1619000 601.167 25.0586 17.8573 25.0586 598.356 25.077 23.1012 22.2044 -1080.03 GPRESSAVG: 1619000 601.596 36.7065 23.077 25.8826 599.951 8.3411 22.542 26.2363 -1085.31 TIMING: 1619000 CPU: 8246.62, 0.0231243/step Wall: 8246.62, 0.0231243/step, 36.2281 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1619000 6431.0905 12197.8736 5050.1264 239.8659 -113269.4148 1111.0774 1.0656 0.0000 34753.0828 -53485.2326 304.4849 -88238.3154 -53307.4679 307.1181 -12606.7163 -449.4745 457436.7155 39.8298 38.7471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1619000 WRITING COORDINATES TO DCD FILE AT STEP 1619000 WRITING COORDINATES TO RESTART FILE AT STEP 1619000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1619000 FINISHED WRITING RESTART VELOCITIES SMD 1619100 -15.581 -7.6462 -10.5832 0 0 -79.8212 PRESSURE: 1619100 -11711.7 187.683 -297.19 187.683 -11335 -34.2219 -295.184 -46.9362 -13527.6 GPRESSURE: 1619100 792.639 247.669 -288.749 248.781 818.997 -159.834 -105.025 -78.4049 -1113.56 PRESSAVG: 1619100 575.001 147.958 44.2345 147.958 576.521 3.44221 46.0881 -7.18348 -1180.87 GPRESSAVG: 1619100 574.355 146.183 48.3254 148.667 566.083 12.8545 43.391 -9.13241 -1185.06 ENERGY: 1619100 6376.6605 12180.2237 4965.8868 244.1763 -113636.2731 1477.5446 1.8501 0.0000 34939.6491 -53450.2820 306.1195 -88389.9311 -53267.4842 306.9673 -12191.4241 166.0263 456634.4517 -9.7844 -14.8726 SMD 1619200 -14.8818 -8.21303 -10.8366 0 -0 7.84612 PRESSURE: 1619200 -11394.8 191.559 202.826 191.559 -11237.7 -150.855 200.579 -166.135 -12983.8 GPRESSURE: 1619200 1040.86 25.2053 200.571 103.223 897.822 -116.303 190.744 -181.046 -858.904 PRESSAVG: 1619200 549.069 154.151 20.1427 154.151 585.999 -48.8715 21.2417 -65.1924 -1180.68 GPRESSAVG: 1619200 545.806 155.652 17.6755 152.941 596.277 -59.2889 32.7233 -52.8707 -1178.66 ENERGY: 1619200 6355.6119 12077.8773 5022.9121 262.4891 -113722.3737 1471.8078 2.2350 0.0000 35143.0162 -53386.4244 307.9013 -88529.4406 -53207.3307 307.7108 -11872.0846 359.9260 456193.1557 -15.2037 -12.1929 LDB: ============= START OF LOAD BALANCING ============== 8258.85 LDB: ============== END OF LOAD BALANCING =============== 8258.85 SMD 1619300 -15.4228 -7.78604 -10.6992 0 0 -40.222 PRESSURE: 1619300 -11221.2 610.831 -27.4225 610.831 -11401.9 -96.99 -24.6257 -105.158 -13031.2 GPRESSURE: 1619300 627.771 407.725 87.1331 237.616 805.941 -30.512 255.526 -14.5945 -1193.41 PRESSAVG: 1619300 612.225 192.202 42.6826 192.202 594.882 19.0767 42.8221 10.5853 -1189.94 GPRESSAVG: 1619300 609.618 191.93 33.081 191.739 592.465 32.9371 40.3346 6.1674 -1195.35 ENERGY: 1619300 6361.5372 12164.6949 5037.0743 254.0732 -113309.8558 1110.8320 2.8295 0.0000 34971.4587 -53407.3559 306.3982 -88378.8146 -53228.7552 306.8511 -11884.7399 80.1009 455942.0068 5.7226 2.2431 LDB: ============= START OF LOAD BALANCING ============== 8261.15 LDB: TIME 8261.15 LOAD: AVG 1.49561 MAX 1.5607 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21592 LDB: TIME 8261.16 LOAD: AVG 1.49561 MAX 1.5607 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21592 LDB: ============== END OF LOAD BALANCING =============== 8261.16 SMD 1619400 -15.7475 -7.42424 -10.83 0 -0 4.84821 PRESSURE: 1619400 -11498.2 384.434 -252.763 384.434 -11688.5 -36.8231 -249.369 -45.5254 -13018.6 GPRESSURE: 1619400 532.718 196.367 -205.342 258.347 503.664 66.6405 -78.7305 195.518 -897.471 PRESSAVG: 1619400 622.617 170.999 -20.1183 170.999 529.067 5.66109 -16.1096 -1.33492 -1151.77 GPRESSAVG: 1619400 622.932 169.325 -11.2441 173.982 538.843 -2.97347 -18.4545 7.36585 -1151.42 ENERGY: 1619400 6281.9855 12301.5951 5100.1145 238.6927 -113545.8297 1218.8967 2.7071 0.0000 34979.2201 -53422.6180 306.4662 -88401.8381 -53238.9456 307.7634 -12068.4632 46.3038 455827.0175 -0.0272 3.4522 SMD 1619500 -15.324 -7.75935 -10.6997 0 0 -40.7565 PRESSURE: 1619500 -11557.7 255.644 -163.469 255.644 -11645.2 -365.189 -158.912 -373.389 -13122.9 GPRESSURE: 1619500 692.284 386.424 -67.4457 127.596 665.774 -117.381 112.123 -91.2838 -1154.7 PRESSAVG: 1619500 610.611 145.286 41.532 145.286 480.11 -27.843 47.5852 -36.4873 -1164.8 GPRESSAVG: 1619500 615.718 144.101 32.8422 142.204 471.207 -26.5585 43.7797 -46.4673 -1156.54 ENERGY: 1619500 6321.1356 12214.8821 5060.1146 252.0409 -113720.9146 1338.3369 1.8809 0.0000 35079.7502 -53452.7734 307.3470 -88532.5236 -53265.6084 308.4958 -12108.6140 67.7869 455723.3757 -24.6921 -23.2067 SMD 1619600 -14.9953 -8.00722 -10.7192 0 0 -34.3163 PRESSURE: 1619600 -11495.3 514.207 -157.693 514.207 -11816.4 105.804 -152.938 96.49 -13168.2 GPRESSURE: 1619600 726.01 478.081 82.1678 500.635 324.481 286.623 -49.7377 264.565 -1408 PRESSAVG: 1619600 733.507 116.327 49.7062 116.327 368.106 60.9498 54.1704 56.0376 -1113.77 GPRESSAVG: 1619600 735.623 117.945 54.9795 127.459 373.883 58.2619 50.7372 53.9843 -1117.36 ENERGY: 1619600 6374.1432 12294.7604 5037.6225 239.0310 -113340.4479 1092.6995 1.0026 0.0000 34882.5912 -53418.5976 305.6196 -88301.1888 -53233.1893 307.0506 -12159.9567 -119.1704 456788.4927 -4.0521 -2.6184 SMD 1619700 -15.4035 -7.8897 -10.9948 0 -0 61.06 PRESSURE: 1619700 -12105.1 607.733 137.199 607.733 -11940.2 -325.929 137.496 -333.709 -12686.9 GPRESSURE: 1619700 615.511 476.227 58.6473 334.891 566.909 -74.6676 23.3519 -137.292 -715.192 PRESSAVG: 1619700 653.807 259.307 46.4104 259.307 495.195 15.9356 49.9965 7.4102 -1134.57 GPRESSAVG: 1619700 658.006 259.43 49.5111 254.096 497.508 8.99555 56.2391 4.95982 -1133.24 ENERGY: 1619700 6430.6999 12176.8713 5061.2567 252.5874 -113624.9021 1226.2668 0.4554 0.0000 35057.2558 -53419.5087 307.1499 -88476.7645 -53234.0037 307.3322 -12244.0740 155.7425 455049.4556 4.8090 7.4233 SMD 1619800 -15.8811 -7.83627 -10.9188 0 -0 34.3094 PRESSURE: 1619800 -11547.5 309.758 320.167 309.758 -12068.7 225.417 320.936 224.592 -13133.9 GPRESSURE: 1619800 887.862 206.909 259.542 167.462 652.585 21.9051 258.897 252.919 -846.359 PRESSAVG: 1619800 562.047 138.826 -4.18452 138.826 525.173 -4.51564 -3.5254 -10.0551 -1170.72 GPRESSAVG: 1619800 554.671 134.298 -11.4581 138.861 520.18 -2.65433 -6.71262 -6.2438 -1170.12 ENERGY: 1619800 6429.9162 12259.5983 4995.9669 249.7578 -113604.6436 1305.4265 0.4189 0.0000 34976.4970 -53387.0619 306.4423 -88363.5590 -53209.8387 307.2367 -12250.0286 231.3626 455709.1344 -27.8327 -31.7553 SMD 1619900 -15.4785 -7.6514 -10.8647 0 -0 15.1886 PRESSURE: 1619900 -11565.7 150.096 249.927 150.096 -12077.3 -73.1561 253.826 -88.4258 -13588.4 GPRESSURE: 1619900 411.466 92.0811 -20.7349 186.274 329.778 97.4451 104.198 112.18 -1490.83 PRESSAVG: 1619900 697.062 157.739 133.623 157.739 537.799 45.6904 135.618 40.7716 -1144.41 GPRESSAVG: 1619900 687.025 164.161 142.014 154.056 539.354 56.0337 138.798 35.8564 -1151.13 ENERGY: 1619900 6367.1417 12239.8833 4974.5933 259.3177 -113348.0727 1121.2300 0.6245 0.0000 35017.7853 -53367.4969 306.8041 -88385.2822 -53181.4555 307.6857 -12410.4780 -249.8609 456592.2427 30.1489 25.0814 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1620000 -14.9014 -7.73542 -11.2126 0 -0 135.687 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1620000 -11769.1 201.583 408.409 201.583 -11860.4 -163.014 405.537 -172.955 -13051.7 GPRESSURE: 1620000 438.742 260.897 170.32 233.039 428.395 105.234 -41.7326 96.7419 -947.051 PRESSAVG: 1620000 662.654 178.065 80.5835 178.065 610.672 15.5617 78.9739 1.37932 -1229.94 GPRESSAVG: 1620000 668.595 171.009 74.8135 180.988 605.693 17.0031 75.1534 4.15295 -1224.6 TIMING: 1620000 CPU: 8269.69, 0.0230759/step Wall: 8269.69, 0.0230759/step, 36.1458 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620000 6433.5687 12154.9038 5044.9440 252.0001 -113496.6100 1307.8872 0.4233 0.0000 35094.6960 -53208.1869 307.4779 -88302.8829 -53027.2712 307.8385 -12227.0842 -26.6378 456527.7364 14.4610 16.5641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1620000 WRITING COORDINATES TO DCD FILE AT STEP 1620000 WRITING COORDINATES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART VELOCITIES SMD 1620100 -15.5041 -7.59449 -10.7305 0 0 -32.1268 PRESSURE: 1620100 -11568.2 116.983 346.592 116.983 -11563.3 388.336 345.362 376.757 -13482 GPRESSURE: 1620100 465.15 181.092 214.275 194.273 470.319 290.103 231.043 320.234 -1435.54 PRESSAVG: 1620100 623.101 223.501 133.159 223.501 512.567 98.8762 129.464 90.3434 -1210 GPRESSAVG: 1620100 632.045 224.433 134.607 223.588 513.783 92.8859 136.494 90.3638 -1209.41 ENERGY: 1620100 6348.4118 12142.3808 4992.6409 242.4196 -113160.8728 1034.7726 0.9005 0.0000 35181.7975 -53217.5491 308.2410 -88399.3466 -53034.2798 308.0253 -12204.5221 -166.6916 456156.0949 -24.7758 -21.1954 SMD 1620200 -15.4239 -7.74565 -10.8897 0 -0 22.834 PRESSURE: 1620200 -11799.1 7.23551 -14.37 7.23551 -11386.6 233.35 -9.83934 227.135 -13492.7 GPRESSURE: 1620200 375.806 153.169 47.1045 15.7392 939.71 126.311 -16.5088 323.031 -1406.96 PRESSAVG: 1620200 628.903 156.134 216.246 156.134 649.984 5.61408 219.482 -1.79743 -1262 GPRESSAVG: 1620200 629.242 166.312 210.535 145.107 650.059 2.93841 217.125 0.875119 -1264.25 ENERGY: 1620200 6376.5053 12157.3733 5046.6548 240.3151 -113308.5131 1248.5795 1.6939 0.0000 34990.5240 -53246.8673 306.5652 -88237.3912 -53067.7950 308.0776 -12226.1342 -30.4820 456064.6538 5.6295 5.0179 SMD 1620300 -14.7264 -7.69548 -10.8466 0 -0 7.49796 PRESSURE: 1620300 -11282.2 45.0018 -24.2449 45.0018 -11751.3 68.5185 -13.4432 62.4681 -13173.5 GPRESSURE: 1620300 803.234 96.3642 182.318 288.8 378.801 13.1196 -118.551 40.102 -1062.66 PRESSAVG: 1620300 597.934 144.637 116.458 144.637 666.773 26.7101 122.242 20.4958 -1300.22 GPRESSAVG: 1620300 587.556 132.207 123.024 164.395 672.111 34.4401 115.999 20.7852 -1295.55 ENERGY: 1620300 6368.4733 12192.8593 5065.4815 242.4614 -113367.8577 1203.9310 1.9484 0.0000 35079.0357 -53213.6671 307.3407 -88292.7028 -53030.2581 307.8428 -12069.0114 39.7900 455573.5141 -11.8376 -11.9595 SMD 1620400 -15.1116 -7.50673 -10.2873 0 0 -187.132 PRESSURE: 1620400 -11318.9 457.041 339.091 457.041 -11727.1 -149.159 350.198 -143.306 -12970.7 GPRESSURE: 1620400 661.085 361.569 316.695 355.682 438.732 -47.7026 328.296 63.8498 -1138.02 PRESSAVG: 1620400 528.041 190.353 3.66031 190.353 600.512 3.87048 14.4474 4.67929 -1127.05 GPRESSAVG: 1620400 532.267 199.712 13.2674 180.055 600.107 1.98206 13.0547 -2.39873 -1137.5 ENERGY: 1620400 6321.5600 12263.3615 5039.2104 236.2302 -113101.1974 1184.4439 1.4265 0.0000 34817.5611 -53237.4039 305.0498 -88054.9650 -53048.7432 308.5689 -12005.5996 -12.7332 457167.5025 0.5013 -1.7080 SMD 1620500 -15.4103 -7.5376 -10.9321 0 -0 36.4946 PRESSURE: 1620500 -11203.8 427.453 -221.74 427.453 -11662.6 -66.0267 -216.633 -62.7842 -13547.2 GPRESSURE: 1620500 929.858 206.405 -181.903 250.134 751.412 -19.6717 -33.1642 86.6446 -1244.37 PRESSAVG: 1620500 625.068 192.364 9.68926 192.364 592.426 68.4418 17.9653 74.372 -1152.82 GPRESSAVG: 1620500 628.894 190.018 -3.06847 190.849 593.852 63.3578 23.939 79.6574 -1151.63 ENERGY: 1620500 6270.1421 12194.1040 5001.3116 236.7945 -113572.8387 1275.7214 1.9528 0.0000 35475.3275 -53117.4847 310.8128 -88592.8123 -52926.5077 307.8200 -12137.8503 145.6317 456084.3481 21.5569 23.7051 SMD 1620600 -15.6768 -7.23682 -10.9045 0 -0 26.589 PRESSURE: 1620600 -11612 408.499 120.497 408.499 -11675.7 315.1 124.745 308.092 -13404.7 GPRESSURE: 1620600 692.406 119.824 -80.3836 217.096 598.401 25.953 91.3543 263.57 -1168.95 PRESSAVG: 1620600 673.231 207.91 24.9064 207.91 575.85 81.5877 28.8918 79.5924 -1306.8 GPRESSAVG: 1620600 671.234 200.877 20.4156 219.124 574.603 80.5567 31.6399 85.3748 -1294.06 ENERGY: 1620600 6355.7107 12244.0632 5064.4469 282.4221 -113006.6651 931.3949 1.7525 0.0000 34957.9263 -53168.9486 306.2796 -88126.8748 -52988.5510 308.1123 -12230.8070 40.6197 455619.4258 -19.2391 -16.0745 SMD 1620700 -15.9623 -7.90571 -10.7785 0 0 -17.5417 PRESSURE: 1620700 -11520.6 -20.9622 38.6024 -20.9622 -11974.8 -33.8254 47.3043 -44.4918 -13418.6 GPRESSURE: 1620700 904.877 -221.816 110.823 59.5825 403.043 -39.0095 150.45 -155.447 -1034.69 PRESSAVG: 1620700 677.159 144.542 15.3916 144.542 576.247 40.2401 20.2945 29.4266 -1125.09 GPRESSAVG: 1620700 678.841 152.035 23.6228 134.878 572.896 46.7631 20.4956 34.5231 -1131.69 ENERGY: 1620700 6455.3901 12144.3915 5034.7284 243.8917 -113171.7338 1028.3002 2.0205 0.0000 35159.7719 -53103.2396 308.0481 -88263.0114 -52912.0720 308.8298 -12304.6803 91.0756 454522.7852 42.7708 40.0164 SMD 1620800 -15.9237 -7.67383 -10.5498 0 0 -97.3347 PRESSURE: 1620800 -11551.3 79.9743 323.643 79.9743 -12063.3 -46.3841 334.994 -52.2447 -13029.9 GPRESSURE: 1620800 709.315 90.7958 255.469 98.2799 201.665 -53.9508 151.292 -59.8782 -921.728 PRESSAVG: 1620800 571.9 66.2565 102.535 66.2565 505.646 -12.8366 112.553 -20.3174 -1121.02 GPRESSAVG: 1620800 561.724 65.8511 103.66 70.5583 513.299 4.56403 107.471 -35.3143 -1118.74 ENERGY: 1620800 6303.7024 12237.8019 5054.8764 263.7632 -113122.5059 1090.8909 3.1708 0.0000 34950.1369 -53218.1635 306.2114 -88168.3003 -53035.8695 308.7084 -12214.8483 -3.5825 455467.4258 -14.4901 -14.5737 SMD 1620900 -15.9071 -7.04961 -10.5741 0 0 -89.2481 PRESSURE: 1620900 -11201.6 308.4 5.00178 308.4 -11685.5 -45.565 17.7123 -58.4236 -13097.8 GPRESSURE: 1620900 785.127 144.901 -43.7538 159.656 433.677 60.0197 89.7409 -23.2338 -1307.77 PRESSAVG: 1620900 674.564 -7.84741 18.7706 -7.84741 522.032 92.9926 30.0939 84.1953 -1150.46 GPRESSAVG: 1620900 673.995 -13.9758 19.5624 -15.0222 519.219 75.3148 40.8263 86.0722 -1154.02 ENERGY: 1620900 6343.4550 12180.4448 5052.4503 249.9038 -112853.9178 852.7962 2.5911 0.0000 34986.3812 -53185.8953 306.5289 -88172.2765 -53006.0478 307.9316 -11994.9575 -29.6547 456224.8187 15.3780 13.0636 SMD 1621000 -15.6229 -7.39807 -10.7242 0 0 -37.4376 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1621000 -11236 524.436 -37.7881 524.436 -11950.4 22.1059 -30.3708 7.47903 -12877.5 GPRESSURE: 1621000 898.639 473.577 1.91002 349.348 226.69 116.587 45.425 106.585 -1193.03 PRESSAVG: 1621000 713.87 36.6703 -18.5835 36.6703 407.001 80.3278 -10.3616 69.001 -1077.43 GPRESSAVG: 1621000 721.568 42.6736 -18.9175 44.9489 396.175 85.2901 -13.4495 79.6528 -1079.99 TIMING: 1621000 CPU: 8292.6, 0.0229052/step Wall: 8292.6, 0.0229052/step, 35.872 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1621000 6256.3999 12076.7692 5069.5014 249.1347 -113358.7341 1171.6921 2.4488 0.0000 35362.3172 -53170.4708 309.8226 -88532.7879 -52982.5635 308.0691 -12021.2860 -22.5682 455992.3759 14.4818 12.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1621000 WRITING COORDINATES TO DCD FILE AT STEP 1621000 WRITING COORDINATES TO RESTART FILE AT STEP 1621000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1621000 FINISHED WRITING RESTART VELOCITIES SMD 1621100 -15.2054 -7.41575 -11.1094 0 -0 96.0076 PRESSURE: 1621100 -10604.6 130.049 -241.837 130.049 -11132.7 182.578 -223.794 156.367 -13137.7 GPRESSURE: 1621100 1350.27 -174.962 113.242 -160.285 1105.06 222.758 80.4689 60.6545 -920.055 PRESSAVG: 1621100 695.815 22.5575 21.1886 22.5575 522.837 68.8746 34.4828 49.093 -1262.65 GPRESSAVG: 1621100 702.368 20.7715 24.3649 21.7836 526.695 66.4764 27.3029 43.2999 -1255.17 ENERGY: 1621100 6214.7374 12158.4840 5052.4549 264.1565 -113478.9460 1285.3933 4.8660 0.0000 35355.5934 -53143.2605 309.7637 -88498.8540 -52953.1873 309.1608 -11624.9708 511.7581 454987.7446 -14.6657 -8.7036 SMD 1621200 -15.0002 -7.40215 -10.8743 0 -0 14.0139 PRESSURE: 1621200 -11371.8 139.491 -19.6421 139.491 -11273.8 176.312 -7.54399 159.462 -13478.1 GPRESSURE: 1621200 942.594 115.241 -15.926 293.751 967.739 159.323 59.4618 47.146 -987.475 PRESSAVG: 1621200 679.005 49.593 -53.3228 49.593 595.273 183.02 -39.4831 159.428 -1186.36 GPRESSAVG: 1621200 672.188 61.2794 -55.0425 47.7786 603.09 178.943 -40.8616 156.896 -1185.94 ENERGY: 1621200 6251.1413 12133.9169 5013.8193 230.6487 -113020.5591 1004.3612 4.5590 0.0000 35182.8703 -53199.2426 308.2504 -88382.1128 -53013.9388 308.4863 -12041.2279 307.6192 455258.5492 29.3051 29.7776 SMD 1621300 -15.1339 -7.24393 -10.7683 0 0 -23.1813 PRESSURE: 1621300 -11606.1 391.274 146.907 391.274 -11792.3 -66.05 162.782 -86.046 -13658.3 GPRESSURE: 1621300 614.347 438.723 80.7765 160.763 532.89 76.4267 131.614 -146.78 -1354.95 PRESSAVG: 1621300 653.779 47.6077 44.0002 47.6077 648.078 134.675 58.8454 113.692 -1263.45 GPRESSAVG: 1621300 659.56 47.1478 46.2518 38.0449 647.733 135.16 62.5259 109.18 -1264.55 ENERGY: 1621300 6310.9196 12125.6192 4983.7136 252.6155 -113062.0929 1066.1427 5.7520 0.0000 35108.2560 -53209.0744 307.5967 -88317.3304 -53016.3113 307.6526 -12352.2400 -69.2378 456227.3468 12.8026 14.2466 SMD 1621400 -15.8982 -7.17794 -10.7002 0 0 -47.1904 PRESSURE: 1621400 -11674.2 327.446 263.317 327.446 -11859.6 111.348 273.321 95.9365 -14241.3 GPRESSURE: 1621400 597.458 116.43 246.599 77.3485 305.887 92.1155 171.98 125.462 -1848.88 PRESSAVG: 1621400 790.478 68.0925 133.234 68.0925 686.951 4.53478 145.099 -11.7167 -1376.26 GPRESSAVG: 1621400 784.46 54.9867 142.454 73.0536 687.706 3.34425 147.053 -9.2444 -1380.47 ENERGY: 1621400 6375.8650 12163.5510 5047.1828 262.6154 -112955.0486 942.6120 3.3732 0.0000 35009.3936 -53150.4556 306.7305 -88159.8492 -52974.8597 307.5672 -12591.6904 -315.1792 456241.6400 33.7221 30.5652 SMD 1621500 -16.0227 -7.78527 -10.6755 0 0 -56.1184 PRESSURE: 1621500 -11528.6 283.083 291.057 283.083 -11435.3 266.321 301.212 255.457 -13282.5 GPRESSURE: 1621500 624.481 201.935 163.92 157.264 794.308 111.205 132.545 115.896 -1006.27 PRESSAVG: 1621500 647.103 108.834 147.938 108.834 698.532 143.72 157.583 131.266 -1317.11 GPRESSAVG: 1621500 649.921 116.751 137.599 111.507 684.269 138.534 149.377 133.814 -1308.38 ENERGY: 1621500 6308.7876 12216.4769 5027.6951 261.4555 -113087.2634 951.4044 2.5634 0.0000 35113.0269 -53205.8535 307.6385 -88318.8804 -53018.6785 307.9069 -12082.1206 137.5070 455494.9691 9.5081 8.6019 SMD 1621600 -15.434 -7.92733 -10.9229 0 -0 29.5095 PRESSURE: 1621600 -11474 86.741 245.323 86.741 -11455.1 172.337 257.331 164.173 -13150.4 GPRESSURE: 1621600 689.546 195.004 150.159 153.544 842.951 -3.13488 222.325 62.5258 -1085 PRESSAVG: 1621600 605.792 105.35 9.33493 105.35 606.028 18.1069 20.3469 4.53472 -1220.29 GPRESSAVG: 1621600 609.613 113.339 7.28126 102.211 620.32 19.8319 18.2115 1.19258 -1231.29 ENERGY: 1621600 6271.4782 11952.4095 4990.2254 239.2038 -112973.3594 1002.7400 2.1168 0.0000 35342.5001 -53172.6856 309.6490 -88515.1857 -52992.1406 308.0368 -12026.4890 149.1665 455129.5794 -2.8251 -0.4540 SMD 1621700 -15.1887 -7.58896 -10.8762 0 -0 12.9317 PRESSURE: 1621700 -11454.7 -311.813 97.0821 -311.813 -11219.6 135.73 111.8 128.136 -13042.9 GPRESSURE: 1621700 618.618 -238.444 200.626 -292.626 914.66 71.7007 302.626 89.833 -845.005 PRESSAVG: 1621700 661.421 -24.6965 27.5946 -24.6965 623.643 108.857 40.3329 100.168 -1223.19 GPRESSAVG: 1621700 651.033 -31.7505 33.5417 -8.77541 620.325 109.021 41.2506 98.3426 -1220.97 ENERGY: 1621700 6267.1735 12213.4232 4980.8255 252.5498 -112974.2841 1106.7822 2.5723 0.0000 35099.7143 -53051.2432 307.5219 -88150.9575 -52862.1398 308.0856 -11905.7057 229.4247 456228.3325 20.6249 16.7949 SMD 1621800 -15.7685 -7.60985 -10.7044 0 0 -47.0925 PRESSURE: 1621800 -11393.3 -174.213 -0.0510504 -174.213 -11937.2 264.159 7.98583 256.164 -13428.2 GPRESSURE: 1621800 798.26 21.2002 161.401 -181.124 347.958 56.8221 186.001 174.518 -1140.28 PRESSAVG: 1621800 681.167 -9.64587 57.3265 -9.64587 552.885 69.1007 66.8267 64.2362 -1271.23 GPRESSAVG: 1621800 686.97 -11.7209 57.2929 -20.4595 553.922 65.1342 83.3503 73.5505 -1272.27 ENERGY: 1621800 6358.5851 12162.6856 5042.2032 247.4885 -113381.4236 1292.3715 2.5701 0.0000 35162.2518 -53113.2677 308.0698 -88275.5196 -52927.3037 307.9323 -12252.8903 1.9793 456110.4037 -12.3934 -10.4590 SMD 1621900 -15.8527 -7.62052 -10.665 0 0 -61.1314 PRESSURE: 1621900 -11318.3 86.1153 -80.9943 86.1153 -11782.2 -168.402 -69.7284 -174.339 -13263.5 GPRESSURE: 1621900 975.239 45.0084 -23.3301 194.876 547.202 -1.22134 100.209 -132.846 -971.844 PRESSAVG: 1621900 677.811 12.2397 73.0011 12.2397 621.342 17.9489 85.3831 9.50611 -1313.13 GPRESSAVG: 1621900 692.059 17.363 75.4212 18.5108 615.236 15.6998 65.5682 11.3423 -1314.97 ENERGY: 1621900 6383.0198 12073.5352 5046.7448 244.1049 -113141.8363 1163.6469 2.4518 0.0000 35088.7832 -53139.5498 307.4261 -88228.3329 -52958.7581 308.9435 -12121.3579 183.5326 456509.6438 -4.6599 -2.5585 SMD 1622000 -15.6436 -7.73738 -10.9141 0 -0 25.0608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1622000 -11750.7 35.4291 60.6189 35.4291 -12183.3 195.312 68.0589 190.7 -13458.2 GPRESSURE: 1622000 436.471 -66.0547 126.618 -17.7218 170.559 109.781 201.664 203.655 -1213.09 PRESSAVG: 1622000 676.575 -48.5754 18.7826 -48.5754 589.925 104.638 28.1597 98.6734 -1242.55 GPRESSAVG: 1622000 667.03 -50.9335 11.5497 -54.4749 584.915 118.093 44.8877 89.4692 -1231.31 TIMING: 1622000 CPU: 8315.53, 0.0229348/step Wall: 8315.53, 0.0229348/step, 35.912 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1622000 6360.1282 12127.6040 4978.9250 259.5155 -113007.4781 1009.3047 1.8564 0.0000 35264.7574 -53005.3868 308.9679 -88270.1442 -52815.2423 308.0634 -12464.0632 -202.0191 456315.1914 7.9844 6.8798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1622000 WRITING COORDINATES TO DCD FILE AT STEP 1622000 WRITING COORDINATES TO RESTART FILE AT STEP 1622000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1622000 FINISHED WRITING RESTART VELOCITIES SMD 1622100 -15.8504 -7.69086 -10.9688 0 -0 43.7054 PRESSURE: 1622100 -11245.6 -88.856 -262.304 -88.856 -11153.3 234.496 -257.988 236.381 -13492.2 GPRESSURE: 1622100 753.416 -220.662 -58.9633 -23.4875 828.981 -35.8365 -1.17927 143.254 -1011.01 PRESSAVG: 1622100 687.906 -42.3781 -26.8912 -42.3781 601 96.6179 -20.6292 97.0859 -1281.25 GPRESSAVG: 1622100 684.014 -48.0948 -25.3235 -43.81 604.752 98.2202 -23.1679 95.3703 -1282.15 ENERGY: 1622100 6397.9914 12229.5691 5046.9278 258.3102 -113252.6405 1258.1109 1.5010 0.0000 35160.1817 -52900.0483 308.0516 -88060.2300 -52718.4501 309.0716 -11963.7010 190.4626 455573.8980 2.5515 2.2042 SMD 1622200 -15.9602 -7.5733 -10.6113 0 0 -80.8352 PRESSURE: 1622200 -11002 605.576 -271.671 605.576 -11566.9 350.218 -265.215 359.402 -12761.1 GPRESSURE: 1622200 732.367 132.25 -141.414 200.909 560.159 360.128 36.3035 228.028 -854.162 PRESSAVG: 1622200 737.983 -13.6179 23.7142 -13.6179 513.524 67.5001 27.4694 74.5918 -1255.55 GPRESSAVG: 1622200 731.405 -13.8351 25.9429 -20.5241 520.221 66.599 31.7415 75.7552 -1255.71 ENERGY: 1622200 6261.0963 12221.9325 5110.7131 224.1618 -113608.6616 1325.9622 1.8812 0.0000 35521.3820 -52941.5325 311.2163 -88462.9144 -52747.2411 309.9484 -11776.6473 146.1212 455411.4501 -1.3479 -1.3611 SMD 1622300 -15.9847 -7.48827 -10.4449 0 0 -138.976 PRESSURE: 1622300 -11700.6 321.935 -126.034 321.935 -12075.3 405.466 -122 416.784 -13468.8 GPRESSURE: 1622300 606.021 5.69662 209.91 50.6077 442.802 280.879 98.3803 335.064 -1310.29 PRESSAVG: 1622300 708.825 0.30808 9.92143 0.30808 553.362 78.0711 15.4178 87.4716 -1221.72 GPRESSAVG: 1622300 716.958 -7.35512 4.50668 10.7717 555.519 77.3894 11.3669 82.5449 -1232.29 ENERGY: 1622300 6410.0156 12216.9908 5020.8928 259.5518 -113221.7464 1160.7965 1.2985 0.0000 35164.0362 -52988.1642 308.0854 -88152.2004 -52803.6262 309.3157 -12414.9109 -87.1569 456156.3466 13.4875 13.3955 SMD 1622400 -15.5488 -7.64148 -10.7467 0 0 -34.4853 PRESSURE: 1622400 -11578.8 41.1042 199.46 41.1042 -11406.1 28.31 202.961 35.2637 -13304.8 GPRESSURE: 1622400 439.425 -271.513 148.774 -157.419 979.412 -15.7594 108.796 110.722 -1112.25 PRESSAVG: 1622400 705.15 -5.26806 3.31872 -5.26806 561.013 51.0173 5.13276 61.8253 -1182.26 GPRESSAVG: 1622400 700.99 12.5731 11.9212 -11.8093 564.685 51.6763 8.15954 70.5008 -1171.47 ENERGY: 1622400 6347.7681 12275.4909 5051.6283 232.9248 -113149.5778 1244.5430 1.8539 0.0000 35048.5270 -52946.8418 307.0734 -87995.3688 -52763.2743 308.9592 -12096.5762 102.1947 454914.8775 27.9693 31.4026 SMD 1622500 -15.2585 -7.53207 -10.2274 0 0 -215.241 PRESSURE: 1622500 -11370.9 396.796 -136.897 396.796 -11960.1 -67.6435 -124.918 -55.2086 -12989.4 GPRESSURE: 1622500 675.653 275.646 -107.854 99.8266 434.703 -78.2519 -37.6999 113.855 -987.785 PRESSAVG: 1622500 770.405 26.9039 17.7172 26.9039 576.958 115.649 24.6637 125.3 -1321.24 GPRESSAVG: 1622500 777.686 20.364 3.16517 30.7728 572.053 110.456 23.9644 131.23 -1321.91 ENERGY: 1622500 6290.7090 12170.7317 5059.0467 240.2519 -113268.3012 1151.9594 1.6904 0.0000 35258.0185 -53095.8936 308.9088 -88353.9121 -52904.9239 308.6616 -12106.7945 40.8569 454697.4306 8.7088 9.2761 SMD 1622600 -15.2451 -8.10178 -10.535 0 0 -108.722 PRESSURE: 1622600 -11503.6 -127.6 -380.093 -127.6 -11499.1 170.017 -372.924 181.68 -13435.2 GPRESSURE: 1622600 826.58 16.3507 -324.696 -2.45021 644.248 155.837 -225.309 66.4248 -1349.52 PRESSAVG: 1622600 687.444 -10.9034 27.229 -10.9034 503.817 115.672 38.136 130.012 -1194.71 GPRESSAVG: 1622600 687.324 -9.11748 34.9459 -17.9615 497.715 119.04 42.5528 124.411 -1191.53 ENERGY: 1622600 6326.9498 12389.9497 5009.9856 242.3772 -113379.2626 1257.0189 1.8749 0.0000 35064.8509 -53086.2556 307.2164 -88151.1065 -52903.8868 308.7561 -12145.9738 40.4364 454286.6794 -1.1511 -2.1645 SMD 1622700 -15.3786 -8.38797 -11.1495 0 -0 104.381 PRESSURE: 1622700 -11482.2 -436.819 -43.6314 -436.819 -11563.7 197.872 -39.1869 203.978 -13743.4 GPRESSURE: 1622700 589.617 -92.0436 49.6569 -295.636 868.344 373.06 -102.504 442.154 -1521.01 PRESSAVG: 1622700 683.63 -29.4098 7.78279 -29.4098 675.224 55.9339 14.0005 67.8069 -1327.73 GPRESSAVG: 1622700 678.292 -36.1825 8.55757 -24.984 674.256 43.6151 2.54246 77.4124 -1327.71 ENERGY: 1622700 6367.7612 12235.5054 5045.3877 252.9101 -113421.3666 1236.3818 1.5164 0.0000 35128.3545 -53153.5496 307.7728 -88281.9041 -52973.7716 308.4953 -12263.1022 -21.0155 454028.9394 10.3759 8.2793 SMD 1622800 -15.6359 -8.36185 -10.7933 0 0 -19.7048 PRESSURE: 1622800 -11266.7 -309.76 -168.654 -309.76 -11507.6 205.81 -153.853 195.268 -12853.7 GPRESSURE: 1622800 590.9 -315.662 -238.348 -242.944 695.665 213.172 -173.813 421.863 -785.745 PRESSAVG: 1622800 595.514 -218.123 -95.1111 -218.123 658.378 39.9882 -83.8091 33.2872 -1273.62 GPRESSAVG: 1622800 596.693 -212.55 -89.3797 -209.328 663.02 50.5375 -87.1606 21.705 -1283.96 ENERGY: 1622800 6338.8506 12258.3546 5017.6221 235.2765 -113505.2416 1263.0415 1.5823 0.0000 35187.5524 -53202.9616 308.2914 -88390.5140 -53016.0925 308.7896 -11876.0190 166.9399 454301.1949 -6.5760 -8.0822 SMD 1622900 -15.9311 -7.86903 -10.4615 0 0 -135.301 PRESSURE: 1622900 -11208.9 -51.6889 -67.9899 -51.6889 -11385.4 299.276 -58.5364 297.92 -13158.4 GPRESSURE: 1622900 684.644 -13.3781 -41.288 -26.0338 655.172 281.855 -132.537 337.971 -1144.03 PRESSAVG: 1622900 604.746 -94.8583 29.0404 -94.8583 618.65 114.005 43.1559 106.612 -1206.92 GPRESSAVG: 1622900 611.458 -102.168 20.4226 -94.2282 621.124 106.2 46.1083 110.566 -1203.34 ENERGY: 1622900 6357.4020 12302.1495 5011.6581 256.5417 -113512.1661 1245.8865 1.7578 0.0000 35182.3611 -53154.4093 308.2460 -88336.7705 -52971.7636 308.5532 -11917.5694 65.2611 455393.0281 5.4927 9.7489 SMD 1623000 -15.8101 -7.61232 -10.3519 0 0 -173.716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1623000 -11222.4 -182.068 94.4345 -182.068 -11194.7 -138.752 100.02 -139.11 -12991.7 GPRESSURE: 1623000 973.795 -99.2347 67.5178 -69.5139 1107.06 -167.348 54.6016 -148.408 -769.131 PRESSAVG: 1623000 621.65 -4.74165 -9.03735 -4.74165 569.482 132.599 -1.59396 129.827 -1195.6 GPRESSAVG: 1623000 626.55 5.85711 -1.364 -20.7907 571.57 140.487 5.19816 134.222 -1195.44 TIMING: 1623000 CPU: 8338.66, 0.0231237/step Wall: 8338.66, 0.0231237/step, 36.2014 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1623000 6334.1446 12261.1650 5037.9241 244.4874 -113540.3088 1491.6607 2.3252 0.0000 35099.5578 -53069.0440 307.5205 -88168.6017 -52883.7278 308.4602 -11802.9361 437.2417 455325.9693 -1.4885 0.8951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1623000 WRITING COORDINATES TO DCD FILE AT STEP 1623000 WRITING COORDINATES TO RESTART FILE AT STEP 1623000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1623000 FINISHED WRITING RESTART VELOCITIES SMD 1623100 -15.8435 -7.78363 -11.003 0 -0 52.1037 PRESSURE: 1623100 -11923.5 -180.514 5.98503 -180.514 -12235.5 306.144 7.68184 308.248 -13350.5 GPRESSURE: 1623100 291.174 -113.736 -41.0574 -180.759 233.787 299.808 -108.508 259.977 -1061.44 PRESSAVG: 1623100 504.008 -23.25 50.1588 -23.25 617.129 36.8492 53.9832 37.8847 -1124.2 GPRESSAVG: 1623100 497.746 -32.3212 48.315 -11.2459 614.979 42.0597 44.3239 33.2979 -1124.06 ENERGY: 1623100 6430.3617 12176.0127 5016.2692 251.8169 -113196.8055 1210.3723 1.5789 0.0000 35071.3992 -53038.9947 307.2738 -88110.3939 -52859.9894 308.9683 -12503.1779 -178.8260 456727.0763 -1.0201 -3.7769 SMD 1623200 -15.4419 -7.64022 -11.0527 0 -0 69.0239 PRESSURE: 1623200 -11779 -306.297 71.5967 -306.297 -11440.8 -81.5197 76.1302 -83.1559 -13032.8 GPRESSURE: 1623200 726.032 -158.296 -58.0558 -67.0996 836.315 -4.92001 115.818 67.6592 -947.631 PRESSAVG: 1623200 569.742 -31.394 57.8006 -31.394 454.801 -4.47406 61.3699 -2.4161 -1015.13 GPRESSAVG: 1623200 566.424 -27.4467 44.4245 -36.0763 459.109 -17.5587 69.2013 8.90812 -1025.24 ENERGY: 1623200 6328.0593 12282.8264 5038.3663 259.9050 -113563.3941 1561.1735 1.9589 0.0000 35010.1874 -53080.9173 306.7375 -88091.1048 -52899.5824 307.8008 -12084.1988 204.9052 456724.0146 3.1389 0.0961 LDB: ============= START OF LOAD BALANCING ============== 8350.93 LDB: ============== END OF LOAD BALANCING =============== 8350.93 SMD 1623300 -15.1418 -7.34012 -10.33 0 0 -182.395 PRESSURE: 1623300 -11756 3.75693 214.893 3.75693 -11867.2 156.739 228.422 149.711 -13328.7 GPRESSURE: 1623300 500.714 191.61 246.442 -40.5998 271.034 77.6354 213.176 17.1939 -1348.35 PRESSAVG: 1623300 632.841 29.1312 -21.7642 29.1312 571.753 42.0379 -13.5868 37.9831 -1078.82 GPRESSAVG: 1623300 640.445 27.8435 -7.08 34.9624 561.586 50.7152 -13.6017 28.8521 -1078.76 ENERGY: 1623300 6343.0109 12304.7248 5028.6364 244.6267 -113395.9583 1285.3822 2.6658 0.0000 35232.4112 -52954.5003 308.6845 -88186.9115 -52776.1918 309.2182 -12317.3140 -192.2021 457394.7238 41.9230 41.0892 LDB: ============= START OF LOAD BALANCING ============== 8353.23 LDB: TIME 8353.24 LOAD: AVG 1.49913 MAX 1.56385 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21904 LDB: TIME 8353.24 LOAD: AVG 1.49913 MAX 1.56385 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21904 LDB: ============== END OF LOAD BALANCING =============== 8353.24 SMD 1623400 -15.4462 -7.65308 -10.3969 0 0 -159.496 PRESSURE: 1623400 -11555.4 -42.2093 -149.776 -42.2093 -11610.4 426.609 -139.251 418.9 -13298.3 GPRESSURE: 1623400 563.528 -65.9276 -159.818 41.9873 469.568 262.495 -32.5211 93.9763 -1274.77 PRESSAVG: 1623400 678.92 -4.669 96.0657 -4.669 549.83 73.6576 107.698 65.3201 -1238.07 GPRESSAVG: 1623400 669.261 -11.5564 95.9309 -10.5457 554.982 67.7878 116.292 61.8302 -1238.11 ENERGY: 1623400 6328.4547 12333.9350 5081.0880 228.5554 -113519.6997 1400.3160 2.6555 0.0000 35202.2532 -52942.4419 308.4202 -88144.6951 -52761.3473 309.3095 -12154.6940 -80.5567 456797.2070 -3.1063 -4.6217 SMD 1623500 -15.4886 -7.14029 -10.6212 0 0 -81.9292 PRESSURE: 1623500 -11283.8 -139.86 146.027 -139.86 -11399.3 -140.435 148.759 -139.011 -13471.8 GPRESSURE: 1623500 716.564 -303.012 191.547 -195.899 864.48 -221.788 105.032 -288.33 -1318.8 PRESSAVG: 1623500 603.343 -41.4131 50.8514 -41.4131 589.682 23.04 56.4458 19.9538 -1186.25 GPRESSAVG: 1623500 605.624 -40.4789 48.0761 -33.2514 582.227 27.6317 44.7984 15.4359 -1175.32 ENERGY: 1623500 6323.6188 12292.9289 5023.5961 249.9474 -113510.1474 1381.8751 1.6511 0.0000 35345.4350 -52891.0950 309.6747 -88236.5300 -52707.1237 309.5647 -12051.6392 87.4161 456406.9507 2.2567 4.1775 SMD 1623600 -15.8769 -7.24018 -11.0112 0 -0 53.2212 PRESSURE: 1623600 -11453.6 318.398 -20.3571 318.398 -11595.6 62.0435 -18.6507 68.0745 -13553.9 GPRESSURE: 1623600 667.558 145.282 313.502 123.199 450.544 51.2594 115.024 97.388 -1364.07 PRESSAVG: 1623600 570.901 -55.4046 -37.2141 -55.4046 626.822 3.30444 -35.1971 5.49275 -1238.12 GPRESSAVG: 1623600 577.348 -46.4869 -40.3856 -57.9185 630.3 8.31974 -38.2652 7.18828 -1243.32 ENERGY: 1623600 6309.4601 12219.3632 5039.8373 234.5819 -113317.0359 1245.0718 1.7604 0.0000 35296.6746 -52970.2867 309.2475 -88266.9613 -52778.3552 310.0266 -12201.0394 -81.9894 456602.5492 -13.4672 -11.8906 SMD 1623700 -16.2119 -7.58266 -11.4605 0 -0 208.947 PRESSURE: 1623700 -12744.2 -74.0117 56.779 -74.0117 -11565.3 -191.905 64.178 -183.219 -13725.3 GPRESSURE: 1623700 -18.1515 -154.005 297.14 -36.5626 573.605 -99.1119 329.963 -43.1837 -1412.99 PRESSAVG: 1623700 522.577 -0.935206 135.706 -0.935206 622.346 -26.4444 136.559 -18.7618 -1180.73 GPRESSAVG: 1623700 519.272 -8.63898 131.364 -2.05914 625.682 -33.6057 151.876 -11.4782 -1173.73 ENERGY: 1623700 6295.9322 12361.5563 5045.9613 238.1016 -113199.0140 1092.3778 2.4136 0.0000 35179.9087 -52982.7626 308.2245 -88162.6713 -52794.0791 310.0877 -12678.2647 -285.8466 456652.5332 -11.9365 -9.5918 SMD 1623800 -16.0183 -7.39433 -11.0164 0 -0 54.3239 PRESSURE: 1623800 -11833.1 -78.6986 163.135 -78.6986 -11723.6 -363.132 173.475 -350.918 -13877.6 GPRESSURE: 1623800 729.524 -114.654 226.273 -94.2085 607.653 -281.477 94.9385 -289.993 -1311.65 PRESSAVG: 1623800 580.763 -102.057 -45.9319 -102.057 708.681 -110.986 -36.8817 -98.9527 -1346.4 GPRESSAVG: 1623800 584.201 -97.589 -36.5973 -112.83 699.578 -106.178 -51.0357 -98.5469 -1350.6 ENERGY: 1623800 6368.7579 12328.1578 5052.9163 244.8515 -113615.6296 1244.4106 2.9446 0.0000 35461.6075 -52911.9833 310.6926 -88373.5909 -52723.4781 309.4912 -12478.1192 8.5088 455254.7000 -18.9866 -22.2739 SMD 1623900 -15.9422 -7.69687 -10.5683 0 0 -101.693 PRESSURE: 1623900 -11693.1 280.949 -38.4142 280.949 -11357.6 -264.957 -29.6761 -258.346 -13662.6 GPRESSURE: 1623900 560.33 93.568 26.3303 221.024 767.512 -262.527 -5.44589 -392.328 -1157.57 PRESSAVG: 1623900 602.925 100.26 39.1075 100.26 735.272 -35.9383 46.4302 -27.5571 -1341.87 GPRESSAVG: 1623900 596.932 99.6743 35.4239 107.227 743.918 -33.9553 44.2864 -25.9108 -1339.51 ENERGY: 1623900 6477.6296 12314.8899 5051.5051 237.5318 -113323.1799 1239.4603 2.6219 0.0000 35093.4248 -52906.1165 307.4668 -87999.5413 -52726.5687 310.5125 -12237.7888 56.7569 455744.3171 -1.2252 0.4471 SMD 1624000 -15.7438 -7.2707 -10.6509 0 0 -73.3219 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1624000 -11646.9 106.95 -273.069 106.95 -11330 -120.113 -274.154 -115.509 -13785.8 GPRESSURE: 1624000 636.675 105.174 -47.5598 -14.5623 586.992 -114.499 -206.296 -90.2003 -1391.19 PRESSAVG: 1624000 696.72 47.2085 -17.8414 47.2085 589.324 -95.6743 -14.1358 -91.7408 -1303.98 GPRESSAVG: 1624000 687.456 42.978 -16.7346 37.0355 590.563 -97.1838 -18.0739 -96.7156 -1307.48 TIMING: 1624000 CPU: 8361.74, 0.02308/step Wall: 8361.74, 0.02308/step, 36.1267 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1624000 6357.7832 12270.6676 5075.5341 254.4764 -113223.9561 1245.4151 2.6024 0.0000 35199.6044 -52817.8730 308.3970 -88017.4774 -52627.4023 309.4040 -12254.2196 -55.8408 456005.5221 -5.9791 -9.8191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1624000 WRITING COORDINATES TO DCD FILE AT STEP 1624000 WRITING COORDINATES TO RESTART FILE AT STEP 1624000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1624000 FINISHED WRITING RESTART VELOCITIES SMD 1624100 -15.5414 -6.92731 -10.9278 0 -0 22.5162 PRESSURE: 1624100 -12071 -45.8225 -140.831 -45.8225 -11499.6 -248.176 -138.945 -249.326 -13910.4 GPRESSURE: 1624100 208.028 -41.5724 -36.4368 -19.1835 704.274 34.3196 57.053 -267.678 -1505.57 PRESSAVG: 1624100 685.527 -17.3739 34.4981 -17.3739 563.211 -63.4166 35.7235 -58.8975 -1265.27 GPRESSAVG: 1624100 697.38 -21.0724 33.4296 -0.429469 553.707 -62.4137 50.145 -56.4824 -1265.4 ENERGY: 1624100 6282.8110 12302.6318 5038.3455 247.9026 -113260.5706 1212.9360 1.4532 0.0000 35403.8906 -52770.6000 310.1869 -88174.4906 -52584.1488 309.7662 -12493.6908 -197.7574 456533.0287 -5.5101 -4.7703 SMD 1624200 -15.4646 -7.27951 -10.9559 0 -0 31.9127 PRESSURE: 1624200 -11384.7 -74.0423 295.423 -74.0423 -11434.1 -34.7404 301.43 -31.9571 -13820.3 GPRESSURE: 1624200 707.682 26.2991 8.27621 -4.42528 817.257 75.4473 40.2903 -48.0639 -1210.16 PRESSAVG: 1624200 690.94 -91.879 11.1766 -91.879 625.469 -45.9639 15.1888 -45.8352 -1318.74 GPRESSAVG: 1624200 688.925 -85.9172 11.1136 -87.4002 632.652 -47.9178 8.55855 -51.7991 -1324.58 ENERGY: 1624200 6399.0455 12370.3188 4996.9601 255.0324 -113485.5026 1379.1694 1.3425 0.0000 35279.6085 -52804.0254 309.0980 -88083.6339 -52618.9198 310.4096 -12213.0398 104.9255 455775.1988 -0.7763 -1.0008 SMD 1624300 -15.5346 -7.76386 -10.5499 0 0 -109.452 PRESSURE: 1624300 -11806.6 127.565 329.886 127.565 -11971.8 -49.5202 334.017 -54.124 -13639 GPRESSURE: 1624300 312.737 298.733 114.882 177.116 291.602 102.492 197.444 32.9067 -1314.95 PRESSAVG: 1624300 650.419 50.6901 -48.4729 50.6901 596.452 -63.1875 -42.3105 -63.7352 -1234.35 GPRESSAVG: 1624300 644.845 56.4712 -47.7581 34.5854 591.809 -65.7073 -50.226 -62.6964 -1230.52 ENERGY: 1624300 6476.9942 12257.9244 5081.5930 238.2684 -113277.5573 1107.5203 2.2259 0.0000 35299.5294 -52813.5017 309.2725 -88113.0311 -52625.4920 310.3154 -12472.4690 -236.8707 455904.7590 4.1739 2.0432 SMD 1624400 -15.5796 -7.57735 -10.4691 0 0 -137.885 PRESSURE: 1624400 -10993.2 -109.36 -21.1968 -109.36 -11321.1 -140.439 -19.5384 -147.233 -13454.8 GPRESSURE: 1624400 658.681 -76.6018 128.772 -75.2553 655.774 37.3034 -140.98 -52.4861 -1191.92 PRESSAVG: 1624400 627.826 -81.1879 12.0627 -81.1879 647.149 -31.2496 14.2337 -39.4409 -1272.63 GPRESSAVG: 1624400 632.671 -80.8154 3.8319 -84.7974 647.204 -38.4869 22.6887 -38.7311 -1263.73 ENERGY: 1624400 6418.5561 12364.0000 5071.9307 246.5835 -113136.7590 1164.2005 3.9022 0.0000 35066.2010 -52801.3850 307.2282 -87867.5859 -52620.9131 309.0700 -11923.0609 40.8466 456744.7580 0.7813 5.3803 SMD 1624500 -15.055 -7.66341 -11.077 0 -0 72.9525 PRESSURE: 1624500 -11457.2 -341.529 -236.451 -341.529 -11521.8 -67.6851 -228.343 -82.7184 -13089.6 GPRESSURE: 1624500 633.458 -38.8831 -134.173 -221.46 447.489 -53.3689 -123.301 -107.527 -1028.43 PRESSAVG: 1624500 577.613 -81.5876 -71.0738 -81.5876 689.193 53.9512 -67.4023 42.5317 -1226.83 GPRESSAVG: 1624500 588.513 -76.7402 -66.3752 -78.8125 689.706 63.7835 -61.4026 31.6194 -1239.74 ENERGY: 1624500 6349.5709 12409.3324 5011.2168 242.3153 -113182.5158 1021.8027 4.0514 0.0000 35315.8782 -52828.3480 309.4158 -88144.2262 -52645.0405 309.9521 -12022.8926 17.5061 456648.7185 13.3261 12.8255 SMD 1624600 -15.7922 -7.75702 -11.1931 0 -0 112.923 PRESSURE: 1624600 -11804.6 -291.727 -54.7465 -291.727 -11510.3 63.2723 -51.4454 42.2911 -13249.9 GPRESSURE: 1624600 310.421 -221.53 -76.7623 -227.953 577.704 -40.3465 42.511 94.8823 -1103.5 PRESSAVG: 1624600 505.2 -70.112 105.518 -70.112 554.224 16.9369 110.083 -0.329581 -1095.85 GPRESSAVG: 1624600 490.563 -83.1718 99.9603 -64.3866 559.257 10.8508 103.934 14.2285 -1093.37 ENERGY: 1624600 6393.4483 12286.3517 5036.6449 222.4100 -113233.7141 1214.1149 4.0621 0.0000 35327.1681 -52749.5142 309.5147 -88076.6823 -52558.3353 309.9605 -12188.2784 -71.7931 456394.8783 -12.1403 -14.5157 SMD 1624700 -16.5756 -7.56983 -9.96949 0 0 -312.486 PRESSURE: 1624700 -11646.8 -77.7664 377.389 -77.7664 -11704.9 -340.704 387.249 -344.759 -13433.9 GPRESSURE: 1624700 553.576 -255.099 5.13208 -154.763 406.656 -201.455 131.247 -201.943 -1217.71 PRESSAVG: 1624700 526.648 -46.3953 38.4598 -46.3953 634.388 -12.5379 44.0848 -25.4684 -1177.6 GPRESSAVG: 1624700 525.927 -45.5072 49.4087 -56.7572 632.553 -5.21678 41.2814 -23.3061 -1171.68 ENERGY: 1624700 6415.7335 12251.8230 5093.6909 257.8899 -113363.1090 1290.8871 1.8500 0.0000 35390.8738 -52660.3607 310.0728 -88051.2345 -52481.9608 310.1998 -12261.8433 -85.8257 455971.4172 -5.5201 -4.4010 SMD 1624800 -16.6601 -7.52107 -9.90162 0 0 -336.41 PRESSURE: 1624800 -12011.9 107.842 -149.581 107.842 -11521.5 -77.9327 -149.461 -81.9672 -13634.5 GPRESSURE: 1624800 635.703 61.337 -225.669 92.7794 657.563 -74.6079 -237.888 -7.47714 -1173.45 PRESSAVG: 1624800 574.853 -72.1833 0.567668 -72.1833 545.915 -69.1045 5.88525 -77.035 -1174.9 GPRESSAVG: 1624800 586.843 -85.0625 -4.5554 -55.0344 540.751 -74.4831 10.2758 -80.9913 -1167 ENERGY: 1624800 6351.4070 12303.3751 5045.8239 247.3803 -113163.9812 1167.1876 2.6775 0.0000 35251.1587 -52794.9712 308.8487 -88046.1300 -52610.9807 309.8260 -12389.3090 39.9389 455879.3862 -18.0433 -13.1342 SMD 1624900 -16.227 -7.58062 -10.9711 0 -0 34.7792 PRESSURE: 1624900 -11862.1 -219.413 166.37 -219.413 -11439.9 -139.303 160.05 -147.719 -13130 GPRESSURE: 1624900 777.874 -185.081 12.0939 47.5441 680.696 -149.515 0.834668 27.2315 -1058.08 PRESSAVG: 1624900 637.38 -3.61963 55.9753 -3.61963 568.965 -56.5414 51.3222 -59.4383 -1209.79 GPRESSAVG: 1624900 635.681 4.82095 60.8407 -2.16162 568.807 -47.3927 60.7403 -63.1239 -1219.61 ENERGY: 1624900 6346.2369 12207.8692 5077.7015 263.4793 -112979.6889 1137.5807 1.6892 0.0000 35203.1746 -52741.9575 308.4283 -87945.1321 -52558.8342 309.2398 -12144.0052 133.4973 455875.9204 -1.1478 -5.0399 SMD 1625000 -15.9097 -7.46402 -10.9287 0 -0 19.6845 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1625000 -12233.1 -206.516 132.825 -206.516 -11030.2 -112.209 132.041 -124.184 -13608.4 GPRESSURE: 1625000 289.408 -103.461 128.038 -218.555 788.617 20.1885 169.929 58.9848 -1305.65 PRESSAVG: 1625000 533.016 54.442 51.7576 54.442 683.571 -49.015 47.2602 -59.6031 -1166.79 GPRESSAVG: 1625000 530.123 75.6168 46.6207 50.4492 682.652 -59.8978 40.4889 -46.9946 -1170.4 TIMING: 1625000 CPU: 8384.7, 0.0229661/step Wall: 8384.7, 0.0229661/step, 35.9419 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1625000 6342.5284 12242.3364 5098.0744 250.4385 -113070.5527 1081.0974 1.1684 0.0000 35288.3425 -52766.5668 309.1745 -88054.9093 -52587.4316 309.8848 -12290.5632 -75.8750 455662.0870 16.6002 14.1234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1625000 WRITING COORDINATES TO DCD FILE AT STEP 1625000 WRITING COORDINATES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART VELOCITIES SMD 1625100 -16.2183 -7.88382 -10.7325 0 0 -48.8167 PRESSURE: 1625100 -12005.9 -95.5948 -262.208 -95.5948 -10936.3 8.95675 -259.98 6.8296 -13860.1 GPRESSURE: 1625100 457.361 -29.2647 -234.498 40.5105 748.467 157.667 -38.4306 95.9511 -1630.92 PRESSAVG: 1625100 559.649 68.7449 59.8072 68.7449 642.917 -57.8552 61.8856 -66.4609 -1264.85 GPRESSAVG: 1625100 554.366 53.646 64.0013 63.5923 644.673 -52.6192 60.6839 -78.384 -1260.88 ENERGY: 1625100 6346.9160 12204.1736 5096.4158 264.9685 -113322.0951 1263.2432 0.7127 0.0000 35345.3800 -52800.2852 309.6742 -88145.6652 -52614.7370 309.2676 -12267.4483 -141.6988 456164.2444 -20.7599 -20.6135 SMD 1625200 -15.8603 -7.69474 -10.5743 0 0 -104.127 PRESSURE: 1625200 -11622.6 321.799 192.511 321.799 -11454.4 297.477 198.624 300.519 -13659.9 GPRESSURE: 1625200 572.674 238.291 140.033 137.811 608.507 277.829 146.914 91.2843 -1570.2 PRESSAVG: 1625200 584.199 96.5676 63.4944 96.5676 705.954 -60.6557 68.6666 -57.024 -1245.47 GPRESSAVG: 1625200 589.708 91.3771 60.1697 92.4909 705.07 -59.3859 72.201 -63.6459 -1249.62 ENERGY: 1625200 6289.8095 12392.1953 5086.7643 244.9563 -113572.9922 1262.3293 2.7336 0.0000 35394.3827 -52899.8211 310.1036 -88294.2039 -52713.2492 308.9373 -12245.6437 -129.6734 455608.8029 14.8959 15.0534 SMD 1625300 -15.6449 -7.63668 -11.2087 0 -0 115.918 PRESSURE: 1625300 -11842 57.8941 155.312 57.8941 -11364.3 -117.059 149.172 -118.278 -13438.8 GPRESSURE: 1625300 371.442 76.6113 80.5899 -4.75171 631.601 -74.9323 196.954 -18.8138 -1363.26 PRESSAVG: 1625300 566.834 88.7154 214.627 88.7154 750.691 0.660651 209.201 -1.28442 -1214 GPRESSAVG: 1625300 564.512 93.5221 219.107 90.9039 757.962 -7.17621 204.852 11.6313 -1213.68 ENERGY: 1625300 6305.7682 12249.2724 5051.6214 222.2452 -113264.1572 1079.2054 2.2751 0.0000 35516.5607 -52837.2088 311.1740 -88353.7695 -52654.2949 309.7327 -12215.0431 -120.0725 456463.3762 34.5075 36.2641 SMD 1625400 -16.1101 -7.97411 -10.4914 0 0 -133.624 PRESSURE: 1625400 -11680.1 61.1953 -196.898 61.1953 -10777.5 -219.858 -200.348 -221.532 -12618.9 GPRESSURE: 1625400 736.383 -125.528 -117.176 -71.5036 1156.49 -243.583 -115.767 -288.856 -454.862 PRESSAVG: 1625400 592.837 63.0632 25.9353 63.0632 657.964 -53.3328 21.1925 -51.0958 -1184.94 GPRESSAVG: 1625400 588.038 66.8921 10.0727 69.7192 658.838 -44.933 25.8564 -46.3512 -1180.26 ENERGY: 1625400 6362.6311 12341.7096 5090.4472 254.0531 -113532.1771 1385.4925 1.6910 0.0000 35203.6015 -52892.5510 308.4321 -88096.1525 -52708.8263 309.9972 -11692.1898 479.3361 455484.5091 21.9532 22.2038 SMD 1625500 -16.3335 -7.99804 -10.1208 0 0 -262.715 PRESSURE: 1625500 -11261.2 243.993 227.371 243.993 -11674.4 -412.831 227.866 -412.506 -13393.9 GPRESSURE: 1625500 1018.54 -22.4947 266.877 75.9301 584.608 -324.288 292.709 -48.9451 -1158.71 PRESSAVG: 1625500 563.679 93.1234 108.99 93.1234 695.231 13.8487 108.785 14.43 -1287.68 GPRESSAVG: 1625500 566.69 87.784 119.946 92.156 694.776 13.0237 101.331 11.5365 -1287.31 ENERGY: 1625500 6343.9490 12247.3246 5124.6252 251.4272 -113423.5961 1240.4297 1.3691 0.0000 35231.8386 -52982.6328 308.6795 -88214.4714 -52801.0885 309.6184 -12109.8233 148.1469 456159.0365 -9.5887 -8.6132 SMD 1625600 -15.9326 -7.5972 -10.5322 0 0 -120.142 PRESSURE: 1625600 -11763.9 -39.128 100.816 -39.128 -11915 -292.317 97.9358 -291.266 -13816 GPRESSURE: 1625600 324.315 -162.553 25.1026 -138.006 152.57 -189.259 213.894 -119.291 -1648.82 PRESSAVG: 1625600 584.023 97.7013 37.4601 97.7013 626.398 -16.7844 36.9701 -17.655 -1256.28 GPRESSAVG: 1625600 582.006 97.3587 28.4779 96.2059 622.676 -23.6281 42.5834 -18.6833 -1254.62 ENERGY: 1625600 6410.1323 12194.9266 5073.2022 245.6798 -113548.0734 1427.2550 1.8878 0.0000 35238.1632 -52956.8266 308.7349 -88194.9898 -52770.2514 309.3318 -12498.2797 -390.6434 455302.1637 -15.2848 -16.6462 SMD 1625700 -15.3254 -7.39723 -11.0149 0 -0 47.2224 PRESSURE: 1625700 -11278.4 224.274 474.604 224.274 -11587 210.427 472.969 211.606 -13158.5 GPRESSURE: 1625700 755.344 159.743 265.872 65.4521 708.858 112.992 375.197 -12.0794 -1041.53 PRESSAVG: 1625700 651.945 73.4312 88.3729 73.4312 668.173 102.582 86.1745 104.572 -1186.3 GPRESSAVG: 1625700 653.884 90.2845 99.9256 63.8189 675.11 105.595 82.8537 102.526 -1190.6 ENERGY: 1625700 6326.8583 12244.6576 5058.7404 274.4712 -113422.8226 1278.4201 1.6459 0.0000 35254.4337 -52983.5953 308.8774 -88238.0290 -52792.2989 309.7378 -12007.9749 140.8907 454856.2876 44.6060 46.1314 SMD 1625800 -16.0215 -7.6756 -10.4467 0 0 -150.535 PRESSURE: 1625800 -11043.8 191.916 300.041 191.916 -11407.4 -181.643 299.362 -182.545 -12819.2 GPRESSURE: 1625800 900.156 63.2663 164.679 218.59 984.048 -251.121 202.405 -251.934 -676.23 PRESSAVG: 1625800 537.196 47.3726 62.8655 47.3726 622.308 -107.368 61.2917 -106.055 -1152.99 GPRESSAVG: 1625800 533.105 43.9345 52.2319 46.1862 614.049 -108.835 64.9088 -106.569 -1149.05 ENERGY: 1625800 6313.4531 12032.7449 5123.2507 267.5328 -113470.5452 1307.8519 1.0749 0.0000 35448.4084 -52976.2285 310.5769 -88424.6369 -52787.8446 309.1684 -11756.8213 402.6580 455694.2909 2.1708 -0.6331 SMD 1625900 -15.865 -7.69297 -10.2646 0 0 -214.125 PRESSURE: 1625900 -11414.1 243.692 -71.1346 243.692 -11202.8 109.705 -73.6072 114.494 -13008.9 GPRESSURE: 1625900 856.381 -145.005 -20.9646 56.859 761.514 145.771 98.9907 272.778 -894.183 PRESSAVG: 1625900 486.09 -51.5886 155.344 -51.5886 584.389 151.337 153.334 156.588 -1204.52 GPRESSAVG: 1625900 495.806 -56.6751 154.209 -43.4809 577.503 157.357 151.703 159.161 -1203.86 ENERGY: 1625900 6336.1160 12246.0437 5075.6608 259.9902 -113497.7415 1394.6601 1.3053 0.0000 35192.7813 -52991.1840 308.3373 -88183.9653 -52808.8402 308.9877 -11875.2870 241.2370 455705.2407 -44.6805 -43.5178 SMD 1626000 -15.3104 -8.11268 -10.8389 0 0 -14.9891 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1626000 -11870.1 90.3509 75.4459 90.3509 -11808.6 263.107 74.7279 269.603 -13798.4 GPRESSURE: 1626000 512.553 -96.5925 151.762 -60.439 275.646 286.902 29.4618 272.779 -1759.68 PRESSAVG: 1626000 634.096 73.2562 157.124 73.2562 649.038 163.01 156.772 168.566 -1288.49 GPRESSAVG: 1626000 634.416 68.701 167.228 70.1402 663.032 157.758 147.903 166.613 -1289.28 TIMING: 1626000 CPU: 8407.76, 0.0230625/step Wall: 8407.76, 0.0230625/step, 36.0864 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1626000 6295.6054 12299.4754 5073.9699 237.4632 -113162.9283 903.2689 2.9795 0.0000 35350.6174 -52999.5487 309.7201 -88350.1660 -52812.3761 309.7491 -12492.3767 -323.8271 456571.4604 -1.7840 2.7229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1626000 WRITING COORDINATES TO DCD FILE AT STEP 1626000 WRITING COORDINATES TO RESTART FILE AT STEP 1626000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1626000 FINISHED WRITING RESTART VELOCITIES SMD 1626100 -15.2529 -7.93613 -10.9769 0 -0 32.6257 PRESSURE: 1626100 -12132.3 -74.2244 169.796 -74.2244 -11838.1 -139.706 180.543 -140.793 -13630.4 GPRESSURE: 1626100 480.637 -38.2584 116.672 20.3528 328.129 -56.4767 156.093 -156.359 -1490.21 PRESSAVG: 1626100 645.28 3.84633 137.21 3.84633 602.733 39.9821 142.156 43.0457 -1159.02 GPRESSAVG: 1626100 632.857 9.91955 130.908 1.14666 600.982 43.3894 147.581 43.9218 -1157.44 ENERGY: 1626100 6314.2245 12307.5115 4978.7333 253.4429 -113232.7839 1251.3889 5.3172 0.0000 35085.1717 -53036.9940 307.3945 -88122.1657 -52852.0969 308.9958 -12533.6070 -227.1470 456629.0559 29.6644 25.4650 SMD 1626200 -15.4242 -7.93144 -10.6782 0 0 -71.4966 PRESSURE: 1626200 -11460 57.9539 25.8519 57.9539 -11867.9 -317.866 34.306 -329.234 -13617 GPRESSURE: 1626200 746.462 74.9212 -134.976 -232.015 380.769 -104.772 -33.6099 -51.919 -1478.2 PRESSAVG: 1626200 640.87 20.786 126.243 20.786 607.879 -29.9109 133.987 -33.4732 -1224.96 GPRESSAVG: 1626200 645.684 32.6255 128.487 23.0128 604.652 -30.4085 126.595 -26.3669 -1220.94 ENERGY: 1626200 6354.5917 12351.9363 5059.0235 242.3171 -113269.0835 1170.7972 3.0432 0.0000 35136.7630 -52950.6115 307.8465 -88087.3745 -52763.7306 308.3905 -12314.9674 -116.9894 456956.2038 7.9284 9.7995 SMD 1626300 -15.7329 -7.9069 -10.642 0 0 -84.4154 PRESSURE: 1626300 -11554.6 66.7998 235.194 66.7998 -11391.9 -103.128 241.809 -119.716 -13246.3 GPRESSURE: 1626300 632.733 13.2451 50.3098 48.1814 924.826 -246.433 53.7623 -249.396 -1072.07 PRESSAVG: 1626300 677.918 -15.0637 19.32 -15.0637 544.868 40.1457 27.5264 25.1993 -1223.61 GPRESSAVG: 1626300 677.271 -32.4118 26.0875 -11.5967 544.38 34.6646 26.5655 17.7838 -1230.14 ENERGY: 1626300 6324.0826 12205.5140 5037.3117 257.6732 -113313.5507 1227.5045 2.5316 0.0000 35399.7552 -52859.1779 310.1506 -88258.9331 -52669.8729 309.9080 -12064.2532 161.8304 456349.6693 -0.2752 -2.8293 SMD 1626400 -16.1755 -7.6736 -10.5915 0 0 -102.322 PRESSURE: 1626400 -11790.1 -337.183 29.3894 -337.183 -12068.4 -34.7074 33.2472 -46.5435 -14242.4 GPRESSURE: 1626400 181.224 -166.89 61.3904 -11.5837 456.014 -11.5299 50.2722 -91.2931 -1753.51 PRESSAVG: 1626400 613.178 -56.2145 102.784 -56.2145 675.475 0.123505 109.128 -14.3448 -1332.87 GPRESSAVG: 1626400 621.273 -47.9081 100.422 -59.9514 670.496 -5.3364 110.478 -6.53989 -1335.55 ENERGY: 1626400 6506.7863 12472.9875 5039.9971 243.4840 -113309.7656 1173.1834 1.7176 0.0000 35072.0966 -52799.5131 307.2799 -87871.6097 -52625.9895 310.3524 -12700.3112 -372.0924 457107.9996 -14.7376 -14.5939 SMD 1626500 -15.8423 -7.83978 -10.6097 0 0 -96.3339 PRESSURE: 1626500 -12021.2 197.065 32.8229 197.065 -11549.6 -100.891 40.1449 -106.587 -13653.3 GPRESSURE: 1626500 397.275 -35.6294 131.985 247.584 644.778 -102.77 -42.8994 -97.5102 -1317.26 PRESSAVG: 1626500 570.536 21.5185 -0.449714 21.5185 681.728 26.5326 5.27274 18.4731 -1299.64 GPRESSAVG: 1626500 572.193 15.368 -8.88732 28.4565 683.432 32.3321 14.2473 15.5077 -1301.01 ENERGY: 1626500 6342.7037 12328.2128 5059.4627 248.7193 -113507.3009 1409.4620 1.9927 0.0000 35279.1702 -52837.5776 309.0941 -88116.7477 -52652.8882 309.5981 -12408.0186 -91.7359 456742.5996 -15.7938 -15.1280 SMD 1626600 -15.0091 -7.91509 -10.9841 0 -0 33.3873 PRESSURE: 1626600 -11751.7 379.023 -43.9234 379.023 -10707.4 -120.609 -42.9777 -125.731 -13569.4 GPRESSURE: 1626600 663.958 244.976 15.0381 341.085 999.957 101.549 -34.6894 1.45532 -1200.1 PRESSAVG: 1626600 586.986 60.7641 63.1659 60.7641 843.703 56.3878 66.6555 51.7586 -1358.76 GPRESSAVG: 1626600 581.599 62.6011 75.0184 63.2389 836.333 66.1609 58.6079 44.0242 -1350.44 ENERGY: 1626600 6283.9813 12246.8092 5099.3588 260.9730 -113386.1216 1341.1467 1.5524 0.0000 35337.4538 -52814.8464 309.6048 -88152.3002 -52630.7728 309.7177 -12009.4942 154.6056 456322.7507 23.9770 22.4976 SMD 1626700 -14.9264 -8.02768 -11.0829 0 -0 67.3714 PRESSURE: 1626700 -11877.6 151.882 -178.684 151.882 -11032.2 59.2322 -182.244 62.9346 -13926.7 GPRESSURE: 1626700 477.006 184.903 6.5559 84.245 883.276 13.4684 -127.384 42.701 -1485.94 PRESSAVG: 1626700 633.037 -21.3952 24.0288 -21.3952 806.703 57.1989 21.1473 56.1764 -1462.47 GPRESSAVG: 1626700 631.65 -15.306 21.1968 -35.0519 811.937 56.0777 26.4872 55.5713 -1463.8 ENERGY: 1626700 6379.8374 12346.1024 5013.5610 249.8119 -113289.1006 1257.3639 0.9653 0.0000 35167.2186 -52874.2400 308.1133 -88041.4586 -52689.7741 309.4185 -12278.8595 -41.8844 454964.9978 -7.5756 -6.7370 SMD 1626800 -15.4064 -8.19997 -10.7004 0 0 -65.878 PRESSURE: 1626800 -11340.8 127.665 131.32 127.665 -11189.6 -88.3557 128.962 -78.0838 -13592.2 GPRESSURE: 1626800 1059.46 96.5251 86.706 -9.55419 904.976 -6.68303 245.465 -32.2078 -1104.12 PRESSAVG: 1626800 667.159 57.697 91.4181 57.697 784.252 65.9157 89.8905 74.6536 -1408.67 GPRESSAVG: 1626800 668.63 46.2234 87.6739 66.1596 783.494 67.0199 88.8343 79.2513 -1408.85 ENERGY: 1626800 6320.3585 12312.3870 5079.9328 258.3671 -113783.2986 1565.7291 1.7445 0.0000 35406.6576 -52838.1221 310.2111 -88244.7797 -52651.5414 309.5691 -12040.8581 286.7735 454405.0365 14.2465 14.4247 SMD 1626900 -15.4213 -7.93608 -10.7996 0 0 -31.7512 PRESSURE: 1626900 -11897.6 283.322 54.4108 283.322 -11214.1 -240.073 55.9759 -232.625 -13917 GPRESSURE: 1626900 192.696 65.327 -159.814 95.376 677.059 121.906 49.1688 -87.168 -1687.71 PRESSAVG: 1626900 664.241 -21.0012 98.4126 -21.0012 820.215 147.517 95.7697 154.771 -1368.54 GPRESSAVG: 1626900 666.529 -24.2569 87.2431 -11.7639 813.947 152.159 99.5389 148.783 -1373.6 ENERGY: 1626900 6339.6481 12354.3999 5062.2367 250.2642 -113449.1364 1181.5205 2.0822 0.0000 35374.3353 -52884.6494 309.9279 -88258.9847 -52697.5413 310.0601 -12342.8932 -272.6521 456271.2474 38.6381 35.6245 SMD 1627000 -15.2852 -7.49972 -10.8993 0 -0 2.54366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1627000 -11740.1 -52.7826 -185.867 -52.7826 -11257.8 -60.2243 -186.276 -51.653 -13601.1 GPRESSURE: 1627000 516.046 -252.481 -135.992 -39.8684 805.493 165.562 -385.531 27.9147 -1293.89 PRESSAVG: 1627000 621.108 -3.04301 5.1949 -3.04301 756.545 42.6041 6.13306 48.7087 -1288.87 GPRESSAVG: 1627000 614.032 6.45309 20.6701 -14.1698 766.149 24.3333 -5.82655 50.2602 -1290.26 TIMING: 1627000 CPU: 8430.93, 0.023166/step Wall: 8430.93, 0.023166/step, 36.2419 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1627000 6380.5389 12217.7114 5058.1836 269.4904 -113360.6746 1174.9663 1.9021 0.0000 35390.0118 -52867.8700 310.0653 -88257.8818 -52685.2774 309.6249 -12199.6793 9.2158 455504.3714 29.5934 29.9738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1627000 WRITING COORDINATES TO DCD FILE AT STEP 1627000 WRITING COORDINATES TO RESTART FILE AT STEP 1627000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1627000 FINISHED WRITING RESTART VELOCITIES SMD 1627100 -15.3291 -7.4841 -11.1759 0 -0 98.2792 PRESSURE: 1627100 -11181.5 221.064 -93.1949 221.064 -11616.7 -156.875 -107.453 -147.968 -13145.5 GPRESSURE: 1627100 917.748 171.57 -128.839 59.5215 613.28 27.8363 -81.5375 123.178 -1061.51 PRESSAVG: 1627100 577.512 2.48997 59.3401 2.48997 687.797 54.0036 50.2092 60.4881 -1298.11 GPRESSAVG: 1627100 580.051 4.64446 41.6225 -2.07728 685.912 64.7912 57.6098 63.9913 -1291.28 ENERGY: 1627100 6339.1960 12346.7336 5105.8041 236.2904 -113529.6372 1218.2201 2.9035 0.0000 35323.8611 -52956.6284 309.4857 -88280.4895 -52763.8717 309.1361 -11981.2313 156.5044 454990.2375 -10.9348 -8.4388 SMD 1627200 -15.1263 -7.39923 -11.1698 0 -0 95.8025 PRESSURE: 1627200 -11852.3 277.716 335.09 277.716 -11971.5 -96.9337 327.51 -84.4696 -14038.5 GPRESSURE: 1627200 271.448 68.6805 126.198 -98.7931 63.6116 100.18 97.9754 115.422 -1821.64 PRESSAVG: 1627200 525.504 44.0962 86.3543 44.0962 733.411 96.0142 74.9024 106.042 -1260.29 GPRESSAVG: 1627200 533.069 36.3237 100.129 43.3222 736.573 94.1905 77.0254 102.912 -1270.48 ENERGY: 1627200 6413.1221 12234.0136 5074.4861 268.1743 -113774.5151 1396.7347 2.9424 0.0000 35364.2913 -53020.7506 309.8399 -88385.0419 -52834.4855 309.2973 -12620.7723 -495.5278 455831.5760 -0.4582 -0.2807 LDB: ============= START OF LOAD BALANCING ============== 8443.18 LDB: ============== END OF LOAD BALANCING =============== 8443.18 SMD 1627300 -14.7956 -7.60526 -10.9957 0 -0 34.9958 PRESSURE: 1627300 -11592.3 570.045 246.191 570.045 -11402.3 149.377 239.165 157.126 -13966.8 GPRESSURE: 1627300 631.006 420.709 35.0402 263.058 447.188 107.037 -16.5501 -21.6083 -1327.59 PRESSAVG: 1627300 575.153 78.2185 107.316 78.2185 652.536 47.5157 99.7015 56.6412 -1316.45 GPRESSAVG: 1627300 573.248 68.5057 106.868 78.3072 655.174 52.258 99.4132 49.5249 -1305.87 ENERGY: 1627300 6358.8483 12253.9726 5082.0465 248.1755 -113564.0061 1340.7644 4.4929 0.0000 35252.1792 -53023.5267 308.8577 -88275.7060 -52841.9659 309.4709 -12320.4744 -83.1318 457041.4066 -29.5860 -25.8147 LDB: ============= START OF LOAD BALANCING ============== 8445.49 LDB: TIME 8445.49 LOAD: AVG 1.50264 MAX 1.55864 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22207 LDB: TIME 8445.49 LOAD: AVG 1.50264 MAX 1.55864 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22207 LDB: ============== END OF LOAD BALANCING =============== 8445.49 SMD 1627400 -15.1441 -7.47155 -11.1073 0 -0 73.4158 PRESSURE: 1627400 -11645.8 381.88 -139.499 381.88 -11025.1 401.693 -143.788 408.449 -13703.9 GPRESSURE: 1627400 613.583 182.395 -101.971 106.983 818.553 141.71 -7.60109 354.344 -1300.49 PRESSAVG: 1627400 659.093 76.895 76.1345 76.895 654.728 51.4853 71.4551 57.8713 -1220.97 GPRESSAVG: 1627400 655.476 86.0119 85.5835 78.8337 649.273 48.1576 73.489 61.2216 -1222 ENERGY: 1627400 6295.0738 12370.6054 5087.3499 238.4062 -113782.8149 1295.0503 3.6634 0.0000 35419.8746 -53072.7913 310.3269 -88492.6659 -52884.0326 309.0016 -12124.9254 43.8813 456948.6750 30.9494 27.5828 SMD 1627500 -15.7195 -7.14619 -11.123 0 -0 78.5272 PRESSURE: 1627500 -11782.4 557.047 270.823 557.047 -11572.1 13.3574 269.513 22.1123 -13739 GPRESSURE: 1627500 370.238 200.272 56.7476 183.646 531.334 -66.0854 -27.4915 204.388 -1364.99 PRESSAVG: 1627500 628.069 64.8033 103.351 64.8033 650.481 3.82097 101.532 9.76275 -1292.64 GPRESSAVG: 1627500 623.399 60.381 99.59 70.8387 655.109 -1.21692 106.959 17.3175 -1292.59 ENERGY: 1627500 6446.4943 12162.9379 5065.8440 243.2530 -113363.7979 1221.3286 4.2915 0.0000 35224.5378 -52995.1108 308.6155 -88219.6487 -52815.2331 308.5377 -12364.4727 -154.4731 456674.2912 -4.6975 -4.6953 SMD 1627600 -15.7367 -7.51395 -10.7663 0 0 -45.7476 PRESSURE: 1627600 -11160 80.4875 248.818 80.4875 -11105.2 178.648 248.398 194.738 -13505.4 GPRESSURE: 1627600 882.987 -151.005 140.116 136.473 804.171 69.0719 44.0816 67.6219 -1195.54 PRESSAVG: 1627600 646.395 18.9359 -53.1177 18.9359 541.718 88.555 -54.1246 101.669 -1239.31 GPRESSAVG: 1627600 646.486 13.1964 -48.7539 12.2629 551.991 90.3266 -69.0574 93.1864 -1244.86 ENERGY: 1627600 6374.5210 12380.4312 5084.3445 241.4749 -113686.1404 1470.2503 4.9909 0.0000 35159.4052 -52970.7223 308.0448 -88130.1275 -52789.6728 309.5296 -11923.5081 163.8737 455905.8730 -17.0667 -15.4608 SMD 1627700 -15.7131 -7.89855 -10.6158 0 0 -98.378 PRESSURE: 1627700 -11595.8 273.426 163.195 273.426 -11914.7 285.578 167.843 305.49 -13619 GPRESSURE: 1627700 366.051 39.4371 338.046 6.83843 305.995 12.673 179.622 270.575 -1626.78 PRESSAVG: 1627700 574.987 94.5514 30.3744 94.5514 644.923 80.891 33.5353 96.9003 -1211.25 GPRESSAVG: 1627700 575.988 102.165 26.8655 108.543 636.693 75.6891 40.0096 103.217 -1209.96 ENERGY: 1627700 6418.0790 12266.1531 5039.4787 263.4220 -113303.7878 1235.6966 3.9551 0.0000 35162.8557 -52914.1477 308.0751 -88077.0033 -52729.2358 309.4473 -12376.4804 -318.2455 456887.8051 2.8863 0.9068 SMD 1627800 -15.7397 -7.66555 -10.703 0 0 -68.4206 PRESSURE: 1627800 -10958.5 143.551 50.3538 143.551 -11923.1 207.053 45.9186 227.028 -12903.7 GPRESSURE: 1627800 791.434 78.0456 188.846 -56.9828 304.006 98.2133 288.114 85.992 -879.751 PRESSAVG: 1627800 600.102 55.2684 136.837 55.2684 634.683 151.442 137.465 171.564 -1123.51 GPRESSAVG: 1627800 611.771 57.1369 132.183 47.493 631.659 153.091 147.569 168.468 -1123.72 ENERGY: 1627800 6399.0490 12321.7717 5087.4261 244.2535 -113474.5043 1282.1180 2.7809 0.0000 35312.8048 -52824.3004 309.3888 -88137.1052 -52638.5893 309.9004 -11928.3933 71.8962 455444.8832 37.0915 39.9039 SMD 1627900 -16.2896 -7.45419 -10.8162 0 0 -29.4431 PRESSURE: 1627900 -11359.9 63.6766 -313.914 63.6766 -11369.5 69.6959 -313.037 101.383 -13624.7 GPRESSURE: 1627900 694.183 -141.085 50.2652 157.384 697.725 -133.679 -155.327 -49.0056 -1209.87 PRESSAVG: 1627900 532.654 -36.919 10.9436 -36.919 496.849 130.327 9.55984 155.967 -1141.94 GPRESSAVG: 1627900 525.21 -35.4897 15.1668 -31.0143 494.829 132.294 -2.72326 155.667 -1134.01 ENERGY: 1627900 6468.7742 12344.2289 5038.1491 249.1087 -113285.9114 1177.3899 4.3147 0.0000 35155.6172 -52848.3287 308.0117 -88003.9459 -52664.7937 310.4006 -12118.0418 60.6801 456445.2546 -37.4780 -37.9920 SMD 1628000 -16.146 -7.2994 -10.7757 0 0 -43.8632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1628000 -12321.9 -49.5743 -37.6804 -49.5743 -11995.4 362.706 -33.4055 380.883 -14092.7 GPRESSURE: 1628000 18.1932 -61.9749 198.96 9.73628 284.614 280.688 174.214 138.132 -1722.2 PRESSAVG: 1628000 703.426 -27.7142 24.8934 -27.7142 681.653 158.903 27.1141 182.725 -1349.68 GPRESSAVG: 1628000 700.853 -22.749 20.5273 -39.2934 681.795 165.686 26.2226 183.507 -1349.18 TIMING: 1628000 CPU: 8454.08, 0.0231478/step Wall: 8454.08, 0.0231478/step, 36.2069 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1628000 6501.5229 12409.4212 5051.4757 260.0347 -113523.9411 1238.1492 3.1074 0.0000 35255.3128 -52804.9172 308.8851 -88060.2299 -52620.0603 309.8519 -12803.3357 -473.1304 456228.0899 11.8012 11.1550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1628000 WRITING COORDINATES TO DCD FILE AT STEP 1628000 WRITING COORDINATES TO RESTART FILE AT STEP 1628000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1628000 FINISHED WRITING RESTART VELOCITIES SMD 1628100 -15.8658 -7.44875 -11.0391 0 -0 47.2687 PRESSURE: 1628100 -11583.7 119.55 202.064 119.55 -11824.6 -58.5331 192.443 -57.0229 -13411.9 GPRESSURE: 1628100 486.032 155.334 165.317 148.074 679.051 110.729 260.532 31.7023 -970.85 PRESSAVG: 1628100 562.381 110.829 1.71181 110.829 491.451 75.6142 -0.139705 84.5428 -1073.11 GPRESSAVG: 1628100 550.936 106.984 8.70996 110.558 497.735 68.8367 3.12414 86.3679 -1080.75 ENERGY: 1628100 6431.1808 12360.3852 5020.5734 280.3126 -113457.4254 1224.8345 2.1484 0.0000 35275.8025 -52862.1880 309.0646 -88137.9905 -52675.1188 309.7200 -12273.4102 64.7444 456389.4050 -6.4252 -10.6941 SMD 1628200 -15.9795 -7.51699 -10.9259 0 -0 7.61569 PRESSURE: 1628200 -11579 140.122 69.0527 140.122 -11910.2 -42.434 65.1287 -45.2889 -13533.6 GPRESSURE: 1628200 580.447 43.562 74.1186 65.933 259.256 251.422 32.2872 165.425 -1331.48 PRESSAVG: 1628200 599.466 53.652 145.836 53.652 567.2 63.9485 139.807 61.7279 -1133.95 GPRESSAVG: 1628200 609.713 51.6468 139.193 61.5839 559.779 61.3739 143.942 70.2964 -1133.16 ENERGY: 1628200 6480.1322 12288.3985 5008.9568 246.1392 -113338.6561 1058.1512 2.3253 0.0000 35393.3143 -52861.2387 310.0942 -88254.5530 -52674.9967 309.7380 -12340.9521 -163.9261 456613.0066 10.9049 12.1099 SMD 1628300 -16.2657 -7.59023 -10.5375 0 0 -127.655 PRESSURE: 1628300 -11750.1 13.4335 385.897 13.4335 -11256.9 -334.549 385.142 -344.064 -13328.2 GPRESSURE: 1628300 311.932 -117.866 500.715 -35.1665 728.822 44.2495 119.13 -264.705 -1067.52 PRESSAVG: 1628300 536.932 59.3048 132.757 59.3048 555.293 17.9956 129.973 12.8164 -1169.08 GPRESSAVG: 1628300 536.556 63.9331 133.688 54.824 553.16 27.8159 123.653 7.54697 -1177.88 ENERGY: 1628300 6444.4329 12360.6030 5010.2213 244.7535 -113482.4079 1193.0484 2.2776 0.0000 35359.5727 -52867.4985 309.7986 -88227.0712 -52682.7112 310.7829 -12111.7205 -8.9218 455482.2524 -25.6193 -29.3869 SMD 1628400 -16.3785 -7.89926 -10.436 0 0 -163.283 PRESSURE: 1628400 -11273.2 401.435 14.7694 401.435 -11502.1 173.59 11.8224 161.406 -13455.5 GPRESSURE: 1628400 582.622 115.307 33.4092 357.435 440.566 78.6019 -123.489 226.64 -1267.86 PRESSAVG: 1628400 649.33 -43.7953 77.3164 -43.7953 511.598 36.8495 71.795 26.4424 -1172.13 GPRESSAVG: 1628400 650.647 -47.9269 75.1989 -41.9292 515.963 24.0051 67.2425 21.8282 -1167.56 ENERGY: 1628400 6468.1958 12433.7686 5032.8871 266.4100 -113543.3914 1147.7862 2.2606 0.0000 35289.7166 -52902.3665 309.1865 -88192.0831 -52712.5643 310.2888 -12076.9394 -81.5572 455935.7527 -3.7343 -0.3157 SMD 1628500 -16.0133 -7.85504 -10.6272 0 0 -97.2101 PRESSURE: 1628500 -11940.9 56.9416 87.4404 56.9416 -11532.1 -185.364 77.9885 -190.346 -13242.1 GPRESSURE: 1628500 374.805 -99.7158 -24.3744 -100.781 382.836 25.2829 141.679 -196.074 -1208.52 PRESSAVG: 1628500 737.35 3.77815 143.724 3.77815 551.729 30.8672 137.486 20.3919 -1192.83 GPRESSAVG: 1628500 740.002 14.3756 137.457 9.89103 551.354 33.8637 142.831 14.0014 -1186.15 ENERGY: 1628500 6411.5277 12332.0992 5027.5558 233.7987 -113488.0968 1262.5240 2.8024 0.0000 35250.1293 -52967.6598 308.8397 -88217.7891 -52780.0883 310.1211 -12238.3810 -150.2944 455890.6091 32.0838 35.0672 SMD 1628600 -15.7216 -8.19351 -11.3755 0 -0 162.395 PRESSURE: 1628600 -11603 309.043 179.442 309.043 -11625.7 -85.6385 169.184 -80.1483 -13098.9 GPRESSURE: 1628600 759.247 42.6561 76.7899 249.191 733.2 -68.3482 29.2636 -27.4587 -1075.66 PRESSAVG: 1628600 605.378 125.946 163.043 125.946 473.793 86.6676 154.047 89.935 -1134.06 GPRESSAVG: 1628600 609.105 118.093 167.12 123.143 474.979 83.5284 152.589 98.0036 -1140.66 ENERGY: 1628600 6395.0295 12322.6432 5009.2199 250.6933 -113902.2381 1524.3676 1.9222 0.0000 35404.8527 -52993.5098 310.1953 -88398.3624 -52805.2902 309.9764 -12109.1904 138.9280 454704.1696 -18.2973 -18.8577 SMD 1628700 -15.5619 -7.67226 -11.0009 0 -0 31.9378 PRESSURE: 1628700 -11381.8 235.903 332.517 235.903 -11785.4 88.9744 313.579 89.5521 -12761 GPRESSURE: 1628700 799.25 111.061 238.915 184.944 534.341 -121.497 285.188 -32.6337 -680.614 PRESSAVG: 1628700 681.286 130.64 58.1678 130.64 482.082 105.021 44.6752 109.767 -1080.58 GPRESSAVG: 1628700 671.664 122.232 60.277 131.315 479.068 102.613 43.6381 107.138 -1070.89 ENERGY: 1628700 6422.7376 12284.6360 5006.5719 255.5133 -113415.4331 1222.6700 2.5818 0.0000 35197.6594 -53023.0632 308.3800 -88220.7225 -52833.6301 310.0245 -11976.0315 217.6594 454974.0885 27.5963 26.6134 SMD 1628800 -14.9414 -7.84007 -10.8925 0 0 -6.0951 PRESSURE: 1628800 -11763.4 196.204 95.6938 196.204 -11811.4 422.421 78.5327 422.482 -13111.5 GPRESSURE: 1628800 414.205 182.318 -31.881 266.554 505.886 171.199 -45.2957 239.196 -880.566 PRESSAVG: 1628800 601.598 38.0399 61.554 38.0399 430.585 90.4555 42.2028 87.3476 -1043.31 GPRESSAVG: 1628800 600.085 50.3529 59.8041 30.1286 434.144 92.5863 47.7322 89.1554 -1039.54 ENERGY: 1628800 6511.5108 12250.7752 5037.3097 256.8947 -113425.1813 1189.1769 2.2679 0.0000 35187.8448 -52989.4015 308.2940 -88177.2463 -52807.0702 308.9569 -12228.7689 13.1752 455669.8611 -3.7076 -1.7704 SMD 1628900 -14.9479 -7.56831 -10.5785 0 0 -115.495 PRESSURE: 1628900 -11821.6 -127.655 191.302 -127.655 -11776.7 127.436 184.807 124.945 -13566.3 GPRESSURE: 1628900 148.678 66.7342 128.043 26.7773 253.354 70.5195 208.033 -106.568 -1420.21 PRESSAVG: 1628900 635.028 32.1228 65.0417 32.1228 499.481 130.158 50.7722 129.11 -1102.75 GPRESSAVG: 1628900 639.008 27.0542 73.9686 35.026 503.191 129.856 49.617 122.131 -1106.56 ENERGY: 1628900 6517.4834 12210.6833 5073.6990 241.5077 -113399.0354 1102.4329 2.3516 0.0000 35257.7196 -52993.1580 308.9062 -88250.8776 -52803.7156 309.1875 -12388.2234 -339.3937 455410.4440 10.5858 11.8794 SMD 1629000 -15.4266 -7.38614 -10.5413 0 0 -128.774 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1629000 -11242.3 332.942 -68.0725 332.942 -11400.1 428.865 -71.8317 435.042 -13280.9 GPRESSURE: 1629000 884.366 199.157 56.8719 167.139 661.093 403.572 1.82407 185.719 -1029.8 PRESSAVG: 1629000 580.294 58.6528 68.0754 58.6528 530.466 164.172 63.902 165.897 -1063.12 GPRESSAVG: 1629000 580.207 59.9867 58.5085 57.8667 537.295 164.958 72.7914 176.339 -1071.23 TIMING: 1629000 CPU: 8477.17, 0.0230874/step Wall: 8477.17, 0.0230874/step, 36.1062 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1629000 6411.0300 12316.2707 5006.2486 247.8402 -113667.5549 1378.3350 2.7287 0.0000 35294.1631 -53010.9386 309.2255 -88305.1017 -52819.9675 310.2617 -11974.4148 171.8849 454910.0160 15.8787 15.4241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1629000 WRITING COORDINATES TO DCD FILE AT STEP 1629000 WRITING COORDINATES TO RESTART FILE AT STEP 1629000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1629000 FINISHED WRITING RESTART VELOCITIES SMD 1629100 -15.744 -7.691 -10.814 0 0 -34.3842 PRESSURE: 1629100 -11047.5 34.0856 -170.196 34.0856 -11788.1 566.2 -180.566 570.571 -13083.1 GPRESSURE: 1629100 991.923 18.4142 -6.39966 92.6464 310.117 470.343 -158.861 270.196 -951.025 PRESSAVG: 1629100 616.772 107.717 62.8854 107.717 498.966 211.94 55.1709 219.71 -1158.4 GPRESSAVG: 1629100 621.523 107.265 72.1555 108.319 497.502 217.915 41.3677 211.989 -1157.66 ENERGY: 1629100 6383.8850 12296.5491 5064.6501 262.9733 -113189.3949 1027.3611 1.8418 0.0000 35286.8012 -52865.3333 309.1610 -88152.1345 -52672.4490 309.3897 -11972.9062 117.0048 454663.7188 -14.2198 -12.8796 SMD 1629200 -16.0791 -7.25434 -10.819 0 0 -33.0019 PRESSURE: 1629200 -11862.6 78.4473 141.912 78.4473 -12108.5 152.704 134.878 141.106 -13321.1 GPRESSURE: 1629200 306.155 152.705 237.114 -10.0718 59.2691 33.7889 153.558 92.67 -1415.67 PRESSAVG: 1629200 679.783 53.6698 95.5867 53.6698 397.673 112.625 83.2236 107.953 -1073.55 GPRESSAVG: 1629200 685.878 53.9926 87.5246 47.9324 389.471 108.051 86.4159 108.389 -1073.77 ENERGY: 1629200 6486.1363 12183.5937 5074.9107 251.3884 -113296.2899 1005.5719 1.9568 0.0000 35286.3896 -53006.3426 309.1574 -88292.7322 -52815.7801 309.8971 -12430.7172 -350.0815 455927.4455 1.3020 0.5252 SMD 1629300 -15.754 -7.16419 -10.6191 0 0 -102.789 PRESSURE: 1629300 -11841.5 30.8401 101.229 30.8401 -11826.2 82.382 92.4449 66.1475 -13052.2 GPRESSURE: 1629300 654.325 -12.1438 111.11 61.1784 898.763 7.72471 110.979 133.132 -963.369 PRESSAVG: 1629300 576.697 121.813 18.6642 121.813 566.49 112.545 11.4318 98.5223 -1053.89 GPRESSAVG: 1629300 578.06 125.82 19.414 135.331 567.775 117.282 13.3017 101.543 -1061.58 ENERGY: 1629300 6498.8805 12121.0751 5040.6722 235.4239 -113425.5455 1247.7522 3.8615 0.0000 35264.4159 -53013.4641 308.9649 -88277.8800 -52825.8698 309.1686 -12239.9600 196.5732 455758.2904 29.7647 28.0851 SMD 1629400 -15.6036 -7.4793 -10.7743 0 0 -49.239 PRESSURE: 1629400 -11839.3 -14.9477 -300.248 -14.9477 -11896.4 395.511 -301.684 388.829 -13416 GPRESSURE: 1629400 379.661 -208.739 -151.802 15.0709 278.236 284.757 -291.36 326.713 -1262.74 PRESSAVG: 1629400 472.999 149.372 -14.2261 149.372 506.986 102.782 -17.3491 90.0163 -1052.26 GPRESSAVG: 1629400 465.294 141.67 -6.63434 150.276 506.611 103.338 -16.0906 96.2238 -1055.01 ENERGY: 1629400 6455.3072 12228.0512 5047.1911 241.6605 -113084.6947 991.9392 2.1439 0.0000 35099.5371 -53018.8646 307.5203 -88118.4016 -52829.2584 309.3447 -12383.9187 -201.6138 456143.9475 -24.0901 -27.7026 SMD 1629500 -15.6973 -7.63674 -10.9423 0 -0 8.78902 PRESSURE: 1629500 -11205.1 189.175 -142.989 189.175 -11351.6 311.445 -142.22 294.364 -12719.3 GPRESSURE: 1629500 1223.41 46.0117 -134.367 -104.438 797.998 184.974 -131.579 241.482 -736.32 PRESSAVG: 1629500 480.033 27.4991 -19.1366 27.4991 562.866 63.7696 -18.4716 49.0772 -1013.72 GPRESSAVG: 1629500 488.63 26.1549 -17.1853 20.611 555.84 69.5168 -19.0039 41.5023 -1007.79 ENERGY: 1629500 6472.4251 12242.8545 4961.2961 253.3677 -113616.9756 1460.9711 1.8230 0.0000 35249.8154 -52974.4226 308.8370 -88224.2380 -52793.1556 309.3259 -11758.6695 428.3642 455416.9593 9.7260 12.2268 SMD 1629600 -15.7747 -7.34225 -11.0892 0 -0 59.4904 PRESSURE: 1629600 -11257.1 322.53 98.3783 322.53 -11191.3 -391.77 91.8327 -395.866 -13021 GPRESSURE: 1629600 874.541 70.3229 -7.51989 185.394 1080.87 -304.983 51.5597 -229.274 -1127.97 PRESSAVG: 1629600 614.93 128.256 30.6253 128.256 476.478 55.4543 27.1629 45.6841 -1084.38 GPRESSAVG: 1629600 612.319 121.4 23.9179 125.188 492.059 57.0203 31.0201 46.1495 -1083.03 ENERGY: 1629600 6434.8613 12309.4159 4991.7624 242.7814 -113538.7205 1316.2969 2.3175 0.0000 35358.9195 -52882.3657 309.7929 -88241.2852 -52697.4089 309.8119 -11823.1200 275.8129 455520.6741 2.3428 7.1165 SMD 1629700 -15.9725 -7.29752 -11.2164 0 -0 103.325 PRESSURE: 1629700 -11597 232.005 22.3399 232.005 -11328.2 -141.083 15.2865 -143.221 -12984.5 GPRESSURE: 1629700 704.346 19.5892 74.5026 69.5237 812.969 -11.3644 35.1151 5.52652 -1102.5 PRESSAVG: 1629700 571.083 77.5987 -8.3599 77.5987 555.324 118.118 -13.004 114.006 -1098.67 GPRESSAVG: 1629700 566.046 81.6273 -9.57282 83.2647 554.02 114.528 -7.96828 117.587 -1091.23 ENERGY: 1629700 6432.0399 12295.0735 4972.0175 243.1263 -113362.3447 1307.6515 2.0486 0.0000 35336.4829 -52773.9045 309.5963 -88110.3874 -52587.0751 310.1119 -11969.9091 138.2733 456649.5951 9.2452 9.6122 SMD 1629800 -16.0761 -7.75815 -10.7614 0 0 -55.1069 PRESSURE: 1629800 -11928.2 -94.7813 97.7693 -94.7813 -11572.7 300.818 91.0993 309.887 -13497 GPRESSURE: 1629800 462.674 -12.0134 114.312 -151.321 701.636 299.015 119.816 291.745 -1372.93 PRESSAVG: 1629800 490.959 -46.4729 35.8564 -46.4729 702.57 208.263 27.1935 210.664 -1139.27 GPRESSAVG: 1629800 492.434 -26.7679 38.8271 -53.7452 688.912 207.589 15.5119 206.185 -1138.09 ENERGY: 1629800 6325.1246 12279.9824 5053.4358 238.8065 -113201.8188 1146.9922 0.9488 0.0000 35453.1013 -52703.4273 310.6180 -88156.5285 -52508.7774 310.2531 -12332.6250 -69.5412 456280.8351 18.0853 14.4198 SMD 1629900 -15.722 -7.69405 -10.9299 0 -0 3.08301 PRESSURE: 1629900 -12197.2 -165.719 5.12916 -165.719 -11882.9 -286.965 7.37211 -276.22 -14192 GPRESSURE: 1629900 255.021 -187.792 -10.5676 -76.1236 201.575 -141.997 -61.6842 -44.4795 -1941.53 PRESSAVG: 1629900 406.794 -141.298 34.7438 -141.298 705.772 111.623 31.2595 119.816 -1167.71 GPRESSAVG: 1629900 405.762 -151.713 36.5355 -136.985 707.445 97.5361 43.0372 122.644 -1178.12 ENERGY: 1629900 6495.6639 12364.1472 4994.6780 244.2154 -113296.1345 1097.2237 1.1550 0.0000 35379.2441 -52719.8073 309.9709 -88099.0514 -52529.4271 309.9251 -12757.3533 -494.9775 456662.0258 -18.3823 -21.6384 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1630000 -15.4073 -7.34197 -11.0576 0 -0 47.0899 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1630000 -11994.2 198.806 295.159 198.806 -11354.3 230.898 290.892 245.176 -13990.8 GPRESSURE: 1630000 298.257 95.1886 237.616 -8.5535 668.132 112.152 73.6301 231.602 -1626.89 PRESSAVG: 1630000 484.58 -33.0718 157.614 -33.0718 780.751 57.0206 156.481 68.6023 -1291.23 GPRESSAVG: 1630000 487.971 -31.122 150.366 -38.3742 775.323 58.9018 146.683 75.5888 -1291.51 TIMING: 1630000 CPU: 8500.27, 0.0231009/step Wall: 8500.27, 0.0231009/step, 36.1208 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630000 6509.5221 12170.6001 5040.4327 257.7439 -113116.3992 1124.2441 2.0389 0.0000 35263.1142 -52748.7031 308.9535 -88011.8173 -52561.4021 309.6714 -12446.4293 -220.1670 457399.2642 -8.6315 -9.4068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1630000 WRITING COORDINATES TO DCD FILE AT STEP 1630000 WRITING COORDINATES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART VELOCITIES SMD 1630100 -15.672 -7.85051 -10.964 0 -0 14.2506 PRESSURE: 1630100 -11850.2 -99.4984 10.8022 -99.4984 -11094.8 157.591 9.54412 173.141 -13378 GPRESSURE: 1630100 336.891 -69.5758 -148.09 -62.3813 728.295 -54.1044 -47.9976 225.475 -1110.11 PRESSAVG: 1630100 442.728 -19.2663 44.681 -19.2663 703.71 133.166 44.6814 150.453 -1111.01 GPRESSAVG: 1630100 435.476 -22.8201 40.8234 -13.218 702.038 142.114 52.0818 136.68 -1106.1 ENERGY: 1630100 6421.4902 12282.6613 4989.7540 256.4842 -113151.7244 1172.9115 1.8963 0.0000 35329.6637 -52696.8633 309.5365 -88026.5270 -52505.1152 309.7964 -12107.6859 -14.9749 457193.9954 11.8097 10.4723 SMD 1630200 -15.8899 -7.67204 -10.8934 0 0 -10.6457 PRESSURE: 1630200 -11823.9 -266.185 172.269 -266.185 -10805.8 234.684 169.743 232.891 -12689.2 GPRESSURE: 1630200 381.146 -7.82003 162.471 9.20772 996.28 87.3202 152.558 444.428 -785.626 PRESSAVG: 1630200 448.437 4.94664 37.9662 4.94664 713.532 237.152 33.0991 244.111 -1238.64 GPRESSAVG: 1630200 453.649 8.63633 45.0474 10.0721 715.865 242.007 25.1012 245.613 -1237.23 ENERGY: 1630200 6381.6824 12153.7013 4993.8326 237.7757 -113027.6927 981.8377 0.5198 0.0000 35497.5405 -52780.8027 311.0074 -88278.3432 -52586.3753 309.8975 -11772.9663 197.2665 456412.4253 -25.5571 -22.5720 SMD 1630300 -15.6639 -7.59028 -10.7772 0 0 -51.3471 PRESSURE: 1630300 -10977.9 -247.809 67.7677 -247.809 -11069.3 273.157 61.9665 272.51 -12813 GPRESSURE: 1630300 878.279 -118.49 109.121 -207.277 783.016 158.825 -1.67001 332.794 -1111.43 PRESSAVG: 1630300 555.315 37.1768 42.2106 37.1768 577.176 115.832 38.0062 113.197 -1077.09 GPRESSAVG: 1630300 556.617 40.3693 43.8569 32.5051 581.634 114.907 42.617 124.786 -1080.87 ENERGY: 1630300 6352.9937 12321.3511 4998.4846 245.7086 -113249.7657 1171.3330 0.6152 0.0000 35304.2793 -52855.0003 309.3141 -88159.2795 -52666.3102 309.7567 -11620.0683 183.2867 456850.2752 18.4659 19.1258 SMD 1630400 -15.4178 -8.13091 -10.6617 0 0 -91.827 PRESSURE: 1630400 -11813.7 -540.313 -93.3124 -540.313 -11691.7 614.25 -102.572 618.715 -13265.2 GPRESSURE: 1630400 294.453 -223.85 96.6968 -263.038 606.956 325.207 62.9746 261.298 -1359.95 PRESSAVG: 1630400 499.622 -18.2616 -35.5641 -18.2616 649.36 183.579 -44.1805 186.25 -1206.92 GPRESSAVG: 1630400 500.263 -23.0064 -43.2875 -19.6438 659.069 170.411 -44.2211 184.159 -1203.39 ENERGY: 1630400 6511.1027 12156.7828 5003.0107 244.2963 -113338.4300 1172.0728 1.2714 0.0000 35304.7665 -52945.1268 309.3184 -88249.8933 -52749.8621 309.0477 -12256.8661 -152.8458 456611.6663 -19.3112 -14.6846 SMD 1630500 -15.0738 -7.54451 -10.8644 0 0 -21.7481 PRESSURE: 1630500 -11792.1 15.8624 -378.704 15.8624 -11571.4 442.248 -384.381 452.209 -12949.6 GPRESSURE: 1630500 749.775 -20.1142 -238.755 66.8561 807.289 168.576 -82.2396 267.774 -746.879 PRESSAVG: 1630500 479.209 -63.36 -104.756 -63.36 598.446 37.3158 -112.841 45.6991 -999.249 GPRESSAVG: 1630500 478.255 -69.3425 -95.3494 -53.7702 590.517 35.983 -120.594 37.6342 -996.23 ENERGY: 1630500 6447.1332 12270.2778 4993.8287 228.9244 -113413.8514 1247.8071 0.5947 0.0000 35232.2770 -52993.0085 308.6833 -88225.2855 -52808.4252 308.9651 -12104.3726 270.0618 456374.8379 26.1354 24.1808 SMD 1630600 -15.3592 -7.72604 -10.999 0 -0 24.6663 PRESSURE: 1630600 -12004.8 10.1526 -355.628 10.1526 -11653.9 552.386 -355.167 558.468 -13599.2 GPRESSURE: 1630600 271.367 -116.806 -145.356 18.0709 446.992 432.392 -61.6843 369.549 -1567.89 PRESSAVG: 1630600 376.071 29.1853 -29.6743 29.1853 646.599 74.9226 -31.479 82.7883 -968.722 GPRESSAVG: 1630600 376.663 40.1861 -30.9247 11.403 638.803 83.8454 -17.762 90.094 -975.508 ENERGY: 1630600 6435.1644 12288.1903 5016.7164 237.7172 -113555.6056 1314.2266 0.1768 0.0000 35319.5278 -52943.8861 309.4477 -88263.4139 -52761.0353 309.1599 -12419.2890 -283.1772 456745.0613 17.9827 13.3196 SMD 1630700 -15.7204 -7.6191 -10.5955 0 0 -115.844 PRESSURE: 1630700 -12170.3 218.411 -485.608 218.411 -11275.8 171.34 -474.16 167.571 -13768.5 GPRESSURE: 1630700 394.654 154.91 -226.554 175.228 586.376 314.97 -157.643 138.435 -1485.61 PRESSAVG: 1630700 513.215 87.9658 -127.416 87.9658 649.34 135.159 -120.898 134.961 -1053.39 GPRESSAVG: 1630700 507.314 82.2952 -137.063 88.6976 654.18 140.367 -136.501 130.147 -1050.3 ENERGY: 1630700 6505.2107 12202.9247 5015.5180 272.3449 -113537.2007 1364.0026 0.6753 0.0000 35222.1659 -52954.3585 308.5947 -88176.5244 -52766.3109 309.9267 -12404.8554 -168.1937 456645.3800 36.3887 37.0657 SMD 1630800 -15.1701 -7.43132 -10.7717 0 0 -54.99 PRESSURE: 1630800 -11651.3 175.138 -593.831 175.138 -11393.1 96.5947 -585.549 93.2063 -13302.1 GPRESSURE: 1630800 753.313 -41.3055 -448.955 120.325 974.877 3.5498 -261.919 52.3445 -1045.63 PRESSAVG: 1630800 509.137 53.5285 -156.297 53.5285 548.645 189.523 -148.276 192.053 -1095.62 GPRESSAVG: 1630800 509.41 45.0285 -150.498 53.457 561.105 179.694 -146.381 200.765 -1092.97 ENERGY: 1630800 6397.0338 12306.9739 5035.5825 249.1091 -113682.6371 1339.0843 0.8187 0.0000 35385.2872 -52968.7477 310.0239 -88354.0349 -52780.6540 310.4594 -12115.4629 227.5206 455069.6661 -12.6120 -7.4865 SMD 1630900 -15.107 -7.29207 -11.2165 0 -0 99.1967 PRESSURE: 1630900 -11800.5 30.4885 8.62599 30.4885 -11253.2 170.39 10.9549 162.664 -12824.9 GPRESSURE: 1630900 338.84 85.4199 -14.3683 18.1459 634.97 282.135 -72.3004 260.191 -880.757 PRESSAVG: 1630900 491.096 -9.52216 -68.0534 -9.52216 557.307 102.029 -60.8456 96.0964 -1070.66 GPRESSAVG: 1630900 489.338 -0.0729425 -72.2582 -12.6761 549.023 109.162 -50.1886 94.3882 -1070.87 ENERGY: 1630900 6385.4437 12179.7896 5014.7346 240.2761 -113417.8673 1266.5067 0.7874 0.0000 35300.0347 -53030.2945 309.2769 -88330.3292 -52837.3606 310.1523 -11959.5603 31.0177 455985.2699 -7.4199 -10.8372 SMD 1631000 -15.4355 -6.89563 -10.84 0 0 -31.947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1631000 -11580.4 212.505 35.7357 212.505 -11314.4 -168.725 42.1615 -175.181 -12937.6 GPRESSURE: 1631000 715.417 -58.3406 59.2129 22.9087 767.887 -29.6676 -12.4755 -26.5351 -781.136 PRESSAVG: 1631000 590.978 50.9685 -21.9815 50.9685 491.153 112.154 -17.755 106.707 -1020.94 GPRESSAVG: 1631000 609.53 52.2116 -29.4942 60.5798 483.568 103.304 -12.9907 105.589 -1022.06 TIMING: 1631000 CPU: 8523.34, 0.0230733/step Wall: 8523.34, 0.0230733/step, 36.0713 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1631000 6523.1197 12253.5098 5046.5204 250.0580 -113542.0615 1331.6000 1.2456 0.0000 35132.9637 -53003.0443 307.8132 -88136.0080 -52826.6531 309.7448 -11944.1432 234.0559 455369.9844 20.3981 23.6802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1631000 WRITING COORDINATES TO DCD FILE AT STEP 1631000 WRITING COORDINATES TO RESTART FILE AT STEP 1631000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1631000 FINISHED WRITING RESTART VELOCITIES SMD 1631100 -15.6061 -7.34994 -10.9351 0 -0 0.73045 PRESSURE: 1631100 -11676.8 246.925 153.475 246.925 -12072.3 161.448 157.541 152.739 -13220.4 GPRESSURE: 1631100 496.868 194.769 191.401 153.168 213.894 162.442 77.9444 220.886 -1279.27 PRESSAVG: 1631100 513.411 49.9268 -61.3381 49.9268 542.947 63.0111 -55.0249 56.4032 -1021.9 GPRESSAVG: 1631100 512.418 47.2771 -45.6777 52.0352 543.009 73.2083 -66.171 60.1534 -1023.74 ENERGY: 1631100 6378.0771 12239.6691 4979.8092 236.1663 -113316.0764 1029.2382 1.5614 0.0000 35355.2859 -53096.2692 309.7610 -88451.5551 -52899.0733 309.4528 -12323.1911 -189.5043 455651.8496 11.4846 10.5613 SMD 1631200 -15.208 -7.52992 -10.8328 0 0 -35.156 PRESSURE: 1631200 -11384.5 -144.241 -149.7 -144.241 -11588.4 -87.609 -146.322 -90.4816 -12637.3 GPRESSURE: 1631200 995.546 -18.4149 -223.812 -4.60126 735.898 -14.1074 -65.4352 4.65834 -775.825 PRESSAVG: 1631200 571.77 68.4993 48.7545 68.4993 562.503 89.3757 53.7545 84.0204 -1106.88 GPRESSAVG: 1631200 554.874 63.2489 49.332 75.6532 567.956 76.4639 60.3692 71.2143 -1110.63 ENERGY: 1631200 6334.0844 12227.4770 5007.3750 252.0420 -113492.0568 1176.1846 1.1718 0.0000 35415.0449 -53078.6771 310.2846 -88493.7220 -52885.7917 309.5603 -11870.0521 318.5397 455449.3133 9.1302 4.0664 LDB: ============= START OF LOAD BALANCING ============== 8535.54 LDB: ============== END OF LOAD BALANCING =============== 8535.54 SMD 1631300 -14.7777 -7.1497 -11.0586 0 -0 42.9449 PRESSURE: 1631300 -11808.1 -484.931 101.226 -484.931 -11088.7 159.62 103.32 159.364 -13062.5 GPRESSURE: 1631300 684.229 -125.336 127.191 -161.866 939.559 19.9874 181.367 85.4218 -966.354 PRESSAVG: 1631300 599.602 -83.7923 -90.1002 -83.7923 515.55 51.0754 -84.8524 48.8977 -1009.67 GPRESSAVG: 1631300 603.816 -66.9036 -89.9096 -97.1456 517.024 59.972 -89.002 48.3023 -1005.59 ENERGY: 1631300 6283.4216 12172.5736 5057.7013 237.2706 -113484.9366 1302.7795 2.4053 0.0000 35321.1387 -53107.6461 309.4618 -88428.7848 -52913.3083 309.4830 -11986.4352 219.1446 456343.0334 35.1618 38.4160 LDB: ============= START OF LOAD BALANCING ============== 8537.82 LDB: TIME 8537.82 LOAD: AVG 1.51312 MAX 1.54667 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23068 LDB: TIME 8537.82 LOAD: AVG 1.51312 MAX 1.54667 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23068 LDB: ============== END OF LOAD BALANCING =============== 8537.82 SMD 1631400 -15.3517 -6.93529 -10.9799 0 -0 15.2533 PRESSURE: 1631400 -11133.4 -36.5402 72.759 -36.5402 -11248.7 78.1419 73.0101 80.5802 -13272.2 GPRESSURE: 1631400 1011.05 63.829 151.245 -37.222 872.432 -54.238 184.616 -103.485 -884.099 PRESSAVG: 1631400 608.648 -42.8514 17.2578 -42.8514 391.558 104.508 18.2845 104.003 -1040.99 GPRESSAVG: 1631400 611.988 -55.3891 17.5053 -26.2725 391.153 104.508 15.4982 111.832 -1034.18 ENERGY: 1631400 6486.4750 12234.2726 5036.0589 250.6313 -113515.6536 1302.0041 1.1764 0.0000 35068.2486 -53136.7868 307.2462 -88205.0354 -52952.2208 309.4784 -11884.7682 333.1273 456191.5554 -13.5932 -10.3463 SMD 1631500 -15.1486 -7.19816 -11.2362 0 -0 103.945 PRESSURE: 1631500 -11493.2 -8.41986 380.099 -8.41986 -12102.1 340.198 382.779 347.143 -13507.5 GPRESSURE: 1631500 604.131 -4.80274 101.541 72.9671 318.557 343.752 400.823 169.488 -1321.52 PRESSAVG: 1631500 635.184 11.1287 -3.63576 11.1287 468.12 80.2215 -1.59842 86.7199 -1098.01 GPRESSAVG: 1631500 630.578 16.7909 -10.177 3.53396 470.859 78.8792 5.3352 90.6241 -1095.85 ENERGY: 1631500 6379.8917 12336.1837 5031.1940 235.5197 -113227.1381 992.5244 1.4202 0.0000 35060.7190 -53189.6853 307.1802 -88250.4043 -53001.5548 308.1818 -12367.6046 -132.9445 456284.8307 1.7634 1.8621 SMD 1631600 -15.8291 -7.66705 -10.6509 0 0 -99.74 PRESSURE: 1631600 -12927.5 239.685 108.545 239.685 -12819.1 444.86 111.046 437.94 -13942 GPRESSURE: 1631600 -316.307 372.362 -60.6445 282.989 -469.609 149.494 56.5768 335.265 -1873.12 PRESSAVG: 1631600 571.633 61.7413 82.2844 61.7413 501.038 58.8149 84.9462 58.2769 -993.243 GPRESSAVG: 1631600 572.688 60.4834 90.991 66.6021 502.873 58.9136 87.4763 67.7298 -997.376 ENERGY: 1631600 6398.9541 12344.8727 5008.8590 234.4995 -113246.9151 896.7629 2.0372 0.0000 35265.6381 -53095.2915 308.9756 -88360.9296 -52906.1129 308.5570 -13229.5175 -886.3446 456260.2178 26.4759 26.0618 SMD 1631700 -16.1907 -7.65806 -9.88724 0 0 -365.376 PRESSURE: 1631700 -11296.7 -296.11 88.8622 -296.11 -11739.8 339.549 91.0234 339.046 -12819 GPRESSURE: 1631700 1062.12 37.7692 45.3345 -105.345 599.148 187.13 63.9162 293.985 -624.929 PRESSAVG: 1631700 590.317 67.1959 51.2256 67.1959 457.321 75.346 52.7118 73.0531 -1008.17 GPRESSAVG: 1631700 589.514 70.4079 55.3839 54.8976 440.916 79.8846 51.9919 58.3664 -1007.45 ENERGY: 1631700 6334.6614 12422.6605 4935.3500 271.8285 -113670.1888 1250.8275 1.4595 0.0000 35439.4698 -53013.9315 310.4986 -88453.4014 -52826.8885 309.3075 -11951.8161 345.4470 455245.8439 13.1572 7.6591 SMD 1631800 -16.3557 -7.94357 -10.7662 0 0 -60.3828 PRESSURE: 1631800 -11914.3 4.41438 -64.9325 4.41438 -12113.7 90.6182 -67.7569 98.2362 -12813.9 GPRESSURE: 1631800 455.994 308.029 51.1997 285.751 152.091 139.782 -63.6562 170.822 -842.825 PRESSAVG: 1631800 602.06 112.052 -15.5202 112.052 338.65 217.532 -16.3909 222.266 -919.916 GPRESSAVG: 1631800 603.294 112.336 -23.3892 113.14 347.899 209.79 -21.7247 225.386 -931.111 ENERGY: 1631800 6529.4517 12361.6203 4967.6036 248.0024 -113286.8476 992.5999 1.3056 0.0000 35109.2011 -53077.0630 307.6050 -88186.2641 -52892.4004 309.8889 -12280.6080 -78.2468 456386.4594 6.9316 6.6943 SMD 1631900 -16.3019 -7.8566 -10.9923 0 -0 17.8327 PRESSURE: 1631900 -11454.3 65.2007 -278.089 65.2007 -11642.1 -114.503 -282.597 -112.202 -13331.4 GPRESSURE: 1631900 742.815 233.057 -184.737 155.416 306.242 -136.78 -302.506 -40.6992 -1204.29 PRESSAVG: 1631900 581.856 67.5941 28.8782 67.5941 379.741 242.252 22.5539 247.773 -906.359 GPRESSAVG: 1631900 582.182 63.6897 28.1229 59.5104 383.876 248.363 24.783 249.67 -904.424 ENERGY: 1631900 6383.8681 12267.3839 5031.8285 224.4585 -113376.1146 1099.4719 1.3622 0.0000 35291.1682 -53076.5733 309.1993 -88367.7415 -52883.6305 308.4704 -12142.6300 -51.7456 456206.5086 18.4128 20.5443 SMD 1632000 -16.0891 -7.32078 -10.4598 0 0 -167.506 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1632000 -11632.7 55.3674 -56.5915 55.3674 -11980.7 405.699 -66.8574 409.349 -13508.1 GPRESSURE: 1632000 778.975 90.2869 -15.7398 -72.6123 396.905 378.398 -21.8274 305.309 -1199.54 PRESSAVG: 1632000 699.98 -8.54541 -0.369676 -8.54541 359.898 199.974 -7.59355 203.579 -1121.8 GPRESSAVG: 1632000 695.068 -7.44221 -1.99399 -8.63657 357.618 199.901 -9.28592 190.837 -1115.64 TIMING: 1632000 CPU: 8546.21, 0.0228689/step Wall: 8546.21, 0.0228689/step, 35.7454 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1632000 6481.1449 12355.5530 4983.3353 244.7399 -113756.7601 1269.8363 1.9107 0.0000 35287.1126 -53133.1272 309.1637 -88420.2399 -52949.1160 309.1122 -12373.8020 -7.8861 455674.4544 -20.6394 -20.9833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1632000 WRITING COORDINATES TO DCD FILE AT STEP 1632000 WRITING COORDINATES TO RESTART FILE AT STEP 1632000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1632000 FINISHED WRITING RESTART VELOCITIES SMD 1632100 -16.2502 -7.90251 -11.0022 0 -0 20.551 PRESSURE: 1632100 -11502.5 -32.0662 -13.2809 -32.0662 -11910.5 164.51 -15.4199 159.877 -13801.3 GPRESSURE: 1632100 524.168 13.0073 81.0038 -56.9085 300.777 57.7654 -56.448 228.392 -1215.56 PRESSAVG: 1632100 656.732 -69.8062 18.8557 -69.8062 526.532 101.058 11.9067 99.9692 -1112.48 GPRESSAVG: 1632100 659.279 -64.6884 21.6342 -69.8207 524.085 99.1908 17.6475 103.496 -1111.69 ENERGY: 1632100 6345.4905 12474.4085 5103.7452 257.8486 -113433.7763 1170.1659 0.9305 0.0000 34969.3954 -53111.7917 306.3801 -88081.1871 -52927.6319 309.0434 -12404.7675 -130.2042 455738.1972 23.5957 23.8920 SMD 1632200 -16.2313 -7.80527 -10.7206 0 0 -77.6234 PRESSURE: 1632200 -11455.4 -21.4062 162.748 -21.4062 -11811.2 157.241 164.117 148.948 -12707.8 GPRESSURE: 1632200 677.46 1.73331 130.419 -35.8039 488.333 175.715 130.917 94.2259 -809.396 PRESSAVG: 1632200 698.885 -46.169 22.5315 -46.169 424.02 267.232 22.3545 261.117 -1133.89 GPRESSAVG: 1632200 697.193 -48.1248 17.5054 -46.5204 436.401 269.785 13.605 258.452 -1136.55 ENERGY: 1632200 6408.8859 12259.6881 4987.5027 263.7980 -113413.6790 1214.2586 0.8761 0.0000 35136.5351 -53142.1346 307.8445 -88278.6697 -52953.1039 308.7282 -11991.4469 118.7989 455340.8324 -3.6618 -0.9840 SMD 1632300 -16.2429 -7.63444 -10.6518 0 0 -101.846 PRESSURE: 1632300 -11343.8 -408.867 -100.658 -408.867 -11997.2 -81.8384 -91.6103 -85.7541 -12120.5 GPRESSURE: 1632300 922.013 -197.021 117.398 -18.3423 353.36 -90.1135 27.9594 -32.7173 -496.543 PRESSAVG: 1632300 502.744 -88.4438 -101.679 -88.4438 448.7 74.0416 -95.7831 67.1425 -922.45 GPRESSAVG: 1632300 504.603 -86.5361 -96.7691 -79.719 444.936 76.7871 -91.9919 69.3212 -929.284 ENERGY: 1632300 6266.9097 12249.1342 4922.5762 245.2342 -113316.0916 1187.9092 1.1890 0.0000 35353.3117 -53089.8273 309.7437 -88443.1390 -52908.5855 308.5190 -11820.5001 259.6099 456193.6025 9.6645 6.7513 SMD 1632400 -15.9707 -7.72434 -10.8845 0 0 -21.3745 PRESSURE: 1632400 -11704.7 -427.931 55.8201 -427.931 -11934.8 92.7825 56.4293 93.1227 -13673.2 GPRESSURE: 1632400 406.598 -258.951 260.157 -229.178 271.911 202.145 109.454 -4.23416 -1602.33 PRESSAVG: 1632400 654.855 -174.146 61.5672 -174.146 531.863 138.937 64.6249 137.832 -1189.95 GPRESSAVG: 1632400 646.562 -174.653 58.5383 -165.852 522.634 137.16 56.4778 135.323 -1183.24 ENERGY: 1632400 6378.7149 12292.4817 5019.9303 255.7558 -113412.4012 1137.1640 0.9720 0.0000 35262.7943 -53064.5882 308.9507 -88327.3824 -52875.5174 309.0735 -12437.5697 -307.9400 455628.1508 -1.0774 -4.6822 SMD 1632500 -15.7251 -7.29594 -10.7738 0 0 -60.1517 PRESSURE: 1632500 -11622.6 -634.394 -19.368 -634.394 -11688 -158.41 -15.9868 -150.133 -12946.8 GPRESSURE: 1632500 255.923 -344.941 -37.4968 -377.504 348.799 -90.417 166.359 -58.8727 -1137.74 PRESSAVG: 1632500 720.659 -200.992 48.9842 -200.992 495.38 100.828 51.2535 104.524 -1117.98 GPRESSAVG: 1632500 724.754 -204.585 62.4947 -207.37 502.791 97.1234 61.142 99.6966 -1119.98 ENERGY: 1632500 6353.1183 12265.2231 5034.1704 229.9348 -113521.7827 1170.8009 1.3267 0.0000 35410.0862 -53057.1222 310.2412 -88467.2085 -52873.2263 309.1507 -12085.8069 -177.6720 456244.7336 32.6862 35.8563 SMD 1632600 -16.2105 -7.19392 -11.1009 0 -0 53.1036 PRESSURE: 1632600 -11452 -267.793 -57.4769 -267.793 -11277 239.163 -55.7459 258.027 -12524.3 GPRESSURE: 1632600 626.675 -19.7609 -146.188 119.208 954.569 132.695 16.7337 135.685 -635.509 PRESSAVG: 1632600 573.181 -13.8386 -42.1737 -13.8386 524.545 89.2312 -39.8395 103.968 -1078.74 GPRESSAVG: 1632600 580.355 -7.26443 -65.7193 -13.3396 523.22 89.6271 -31.2025 111.756 -1071.46 ENERGY: 1632600 6342.4197 12408.2197 5032.1167 257.7395 -113230.8367 1151.8814 1.9057 0.0000 34901.7732 -53134.7807 305.7876 -88036.5539 -52951.8652 308.5170 -11751.0968 315.2451 456338.1304 6.3283 10.7039 SMD 1632700 -15.8297 -6.85596 -10.7795 0 0 -58.8789 PRESSURE: 1632700 -11691.8 -293.317 112.206 -293.317 -11582.1 241.307 109.283 255.356 -13204 GPRESSURE: 1632700 703.661 -14.1006 152.326 -133.832 845.883 188.214 63.0543 95.4441 -997.795 PRESSAVG: 1632700 572.059 -16.8397 33.3168 -16.8397 478.135 -51.3596 31.5947 -34.7227 -1041.34 GPRESSAVG: 1632700 574.376 -33.7079 42.4336 -15.6203 483.891 -55.8689 24.3425 -30.1743 -1035.99 ENERGY: 1632700 6424.6320 12370.8225 5002.9954 246.4876 -113569.2999 1152.2916 1.4668 0.0000 35272.7242 -53097.8798 309.0377 -88370.6040 -52913.6995 309.1925 -12159.2746 183.9162 454941.6929 2.9502 7.4269 SMD 1632800 -16.0468 -7.27804 -11.2338 0 -0 98.5952 PRESSURE: 1632800 -11225.8 60.7712 104.956 60.7712 -12210.4 351.731 103.1 357.668 -13531.9 GPRESSURE: 1632800 894.279 137.728 3.14269 86.7431 153.94 133.439 145.651 34.5547 -1539.87 PRESSAVG: 1632800 627.249 -22.3616 -11.5219 -22.3616 555.503 -6.96101 -10.6262 1.93204 -1155.61 GPRESSAVG: 1632800 629.724 -16.4173 -2.65499 -28.2157 548.294 2.96797 -17.1457 -1.83704 -1166.69 ENERGY: 1632800 6395.5379 12244.4509 5024.0629 228.1693 -113329.6529 1005.5633 1.1237 0.0000 35325.6490 -53105.0960 309.5014 -88430.7450 -52913.4509 308.8888 -12322.7029 -163.8826 455624.0231 9.0460 3.7768 SMD 1632900 -15.8619 -7.58906 -10.8843 0 0 -23.1799 PRESSURE: 1632900 -11649.2 208.832 -222.125 208.832 -11660.5 348.102 -225.011 357.603 -13539.4 GPRESSURE: 1632900 732.918 231.231 -37.0407 174.008 689.443 243.42 -309.998 255.853 -1353.06 PRESSAVG: 1632900 710.862 31.4701 36.7327 31.4701 427.835 -10.8219 32.1179 -3.51028 -1062.8 GPRESSAVG: 1632900 712.674 33.0854 36.6581 34.5788 418.02 -22.9913 33.1342 6.62142 -1056.84 ENERGY: 1632900 6327.1488 12186.5281 5057.3464 222.7457 -113577.3386 1253.1734 1.0884 0.0000 35391.1622 -53138.1456 310.0754 -88529.3078 -52949.4669 309.8715 -12283.0269 23.0987 454545.9626 25.2992 24.6190 SMD 1633000 -16.0477 -8.01338 -10.6889 0 0 -91.3879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1633000 WRITING COORDINATES TO RESTART FILE AT STEP 1633000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1633000 -12105.9 61.8376 -266.311 61.8376 -12155.4 258.275 -253.352 266.387 -13461.7 GPRESSURE: 1633000 289.6 137.448 -242.185 127.474 196.983 202.101 -180.718 215.047 -1368.33 PRESSAVG: 1633000 703.534 14.1793 1.92891 14.1793 532.255 90.8703 7.67296 99.9126 -1225.28 GPRESSAVG: 1633000 696.73 18.4382 4.38149 10.2013 530.584 96.6031 4.22272 106.642 -1227.31 TIMING: 1633000 CPU: 8569.22, 0.0230145/step Wall: 8569.22, 0.0230145/step, 35.9665 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1633000 6410.8577 12119.1733 5014.0870 261.9431 -113297.7615 1189.7101 1.5691 0.0000 35300.2389 -53000.1823 309.2787 -88300.4212 -52810.9144 308.8745 -12574.3559 -293.9155 455127.2801 3.5022 0.0006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1633000 WRITING VELOCITIES TO RESTART FILE AT STEP 1633000 FINISHED WRITING RESTART VELOCITIES SMD 1633100 -16.1345 -7.93322 -10.6625 0 0 -100.919 PRESSURE: 1633100 -11477.5 -4.64064 -201.021 -4.64064 -11065.5 347.507 -198.935 365.218 -13180.1 GPRESSURE: 1633100 648.115 145.912 -191.535 60.3543 807.037 505.17 -31.9176 167.383 -1186.73 PRESSAVG: 1633100 626.459 -54.2787 -8.2147 -54.2787 548.267 206.153 -2.38615 218.32 -1141.18 GPRESSAVG: 1633100 625.486 -62.4821 -2.175 -52.7674 544.083 206.605 2.99384 200.811 -1150.8 ENERGY: 1633100 6395.1800 12196.1727 5000.6459 256.0875 -113449.8789 1285.2349 1.7026 0.0000 35160.2446 -53154.6107 308.0522 -88314.8553 -52968.1443 309.1364 -11907.6804 89.4744 454746.8792 11.1815 6.2546 SMD 1633200 -15.9628 -7.80478 -10.498 0 0 -158.427 PRESSURE: 1633200 -11803.7 -281.597 -138.408 -281.597 -11380.3 332.263 -133.189 340.413 -13727.6 GPRESSURE: 1633200 151.948 -174.879 -123.525 -59.1915 536.251 323.968 -90.854 423.481 -1456.51 PRESSAVG: 1633200 672.396 53.1377 -7.79966 53.1377 579.975 167.775 -6.09182 179.063 -1343.17 GPRESSAVG: 1633200 664.429 65.2903 -17.1901 45.0645 594.322 167.822 0.99439 175.753 -1335.73 ENERGY: 1633200 6310.6753 12204.3262 5060.4162 254.7394 -113552.9431 1265.0507 1.1324 0.0000 35297.7180 -53158.8850 309.2567 -88456.6030 -52966.7034 309.8488 -12303.8791 -256.1034 456312.9141 -30.2649 -25.6600 SMD 1633300 -15.7918 -7.98968 -10.5155 0 0 -152.696 PRESSURE: 1633300 -12017.1 -113.439 191.214 -113.439 -11806.4 -58.0999 198.931 -45.6026 -13233.6 GPRESSURE: 1633300 279.96 -131.877 89.5386 31.9677 201.949 -12.6197 -22.0647 7.14369 -1054.64 PRESSAVG: 1633300 698.994 111.103 -14.439 111.103 517.995 192.475 -4.46741 204.516 -1116.4 GPRESSAVG: 1633300 702.349 99.9109 -16.7463 123.631 515.187 181.518 -13.1045 216.703 -1107.06 ENERGY: 1633300 6388.2726 12145.6039 5027.2649 250.7676 -113581.0667 1273.1515 2.1611 0.0000 35284.9453 -53208.8998 309.1447 -88493.8451 -53018.4016 309.6070 -12352.3787 -190.9086 456014.8652 33.5302 36.8250 SMD 1633400 -15.5021 -7.96473 -10.7546 0 0 -69.9806 PRESSURE: 1633400 -11524.5 -174.101 -371.882 -174.101 -10832.5 -103.813 -367.588 -79.4309 -12876.2 GPRESSURE: 1633400 1141.45 -23.5967 -35.2102 -157.767 1177.07 -90.0771 -58.9631 -131.263 -806.23 PRESSAVG: 1633400 560.694 -25.3315 11.7221 -25.3315 634.111 27.9313 16.3184 47.7604 -1292.44 GPRESSAVG: 1633400 579.343 -21.9005 15.4406 -30.5231 635.128 36.7767 26.6461 39.2534 -1304.19 ENERGY: 1633400 6380.9071 12217.4053 4989.0519 261.1937 -113399.9120 1186.9345 2.4142 0.0000 35210.0932 -53151.9121 308.4889 -88362.0053 -52967.4838 308.6638 -11744.4066 504.0966 455033.6407 -32.5435 -29.9080 SMD 1633500 -15.6836 -7.83234 -10.6772 0 0 -97.1935 PRESSURE: 1633500 -12454.4 -468.994 215.011 -468.994 -12060 352.079 212.497 367.096 -13978.4 GPRESSURE: 1633500 26.8646 -111.353 276.261 -118.013 254.978 363.976 244.31 273.538 -1737.15 PRESSAVG: 1633500 680.671 17.0765 -0.562193 17.0765 628.441 -49.4848 0.380555 -28.1349 -1248.11 GPRESSAVG: 1633500 672.041 27.2773 -2.65411 16.9706 629.489 -40.9166 -7.75256 -25.7304 -1245.84 ENERGY: 1633500 6491.6948 12186.6224 5017.1287 266.5356 -113310.1724 880.3140 2.2007 0.0000 35193.9445 -53271.7319 308.3475 -88465.6764 -53090.6669 308.5597 -12830.9244 -485.1015 455557.4491 20.3336 18.5642 SMD 1633600 -15.7839 -7.49111 -10.3468 0 0 -212.33 PRESSURE: 1633600 -11994.2 132.015 -21.1874 132.015 -11368.8 91.2287 -19.2325 107.151 -13776.8 GPRESSURE: 1633600 500.269 236.002 87.7029 136.01 774.383 13.9995 33.1329 105.949 -1529.93 PRESSAVG: 1633600 643.793 27.7053 150.691 27.7053 655.253 92.2915 151.266 106.226 -1231.36 GPRESSAVG: 1633600 632.127 21.0156 156.459 36.1133 646.245 89.3161 144.372 108.867 -1228.99 ENERGY: 1633600 6570.6895 12084.6062 4988.0544 253.9659 -113445.1244 1170.3586 1.6624 0.0000 35129.2664 -53246.5208 307.7808 -88375.7873 -53061.9766 308.2659 -12379.9503 -85.0911 455073.6468 22.5618 16.4617 SMD 1633700 -15.4098 -7.8509 -10.6907 0 0 -93.2086 PRESSURE: 1633700 -11736.5 140.827 146.957 140.827 -11963.1 -27.0958 152.771 -14.5352 -13854.7 GPRESSURE: 1633700 576.75 246.655 120.3 139.473 281.963 -124.337 115.851 -37.3987 -1459.12 PRESSAVG: 1633700 683.018 36.1768 66.0481 36.1768 733.144 2.43321 70.6978 16.239 -1323.63 GPRESSAVG: 1633700 686.832 37.5994 57.1088 25.805 730.809 0.540371 75.9314 7.3126 -1315.74 ENERGY: 1633700 6402.6835 12263.4589 5007.7731 245.5896 -113595.8264 1093.7820 1.8531 0.0000 35318.9654 -53261.7210 309.4428 -88580.6864 -53074.9478 308.5291 -12518.1044 -200.1368 455178.6289 30.8444 33.9673 SMD 1633800 -15.2972 -7.70462 -10.6027 0 0 -124.123 PRESSURE: 1633800 -10896.9 194.073 202.128 194.073 -10669.9 -238.614 214.024 -230.647 -12972.6 GPRESSURE: 1633800 990.873 187.054 180.024 60.2927 996.361 -92.3784 179.947 42.3994 -632.661 PRESSAVG: 1633800 667.091 63.49 92.1129 63.49 532.214 -48.2673 100.165 -36.2282 -1265.62 GPRESSAVG: 1633800 664.983 62.8499 101.373 57.3215 535.995 -44.8233 97.2563 -35.1814 -1271.04 ENERGY: 1633800 6383.3827 12209.4206 5074.2876 239.7954 -113522.1886 1254.3567 1.7210 0.0000 35049.8583 -53309.3663 307.0851 -88359.2246 -53122.9089 307.9398 -11513.1168 451.5243 456030.2784 -22.1052 -23.3531 SMD 1633900 -15.4644 -8.01249 -10.4402 0 0 -180.94 PRESSURE: 1633900 -11447.5 -91.769 52.0533 -91.769 -11074.2 -23.4985 65.2593 -18.8069 -14324.5 GPRESSURE: 1633900 835.191 -93.7944 70.2538 74.3057 1097.5 61.5182 81.4511 102.756 -1706.37 PRESSAVG: 1633900 619.412 81.6802 61.715 81.6802 646.986 43.2118 75.0912 48.7143 -1279.31 GPRESSAVG: 1633900 629.795 67.9458 49.9315 85.0637 647.565 34.8165 80.9585 54.1708 -1273.55 ENERGY: 1633900 6461.3348 12234.7930 4951.8138 221.8729 -113651.2282 1206.0078 1.3155 0.0000 35317.1839 -53256.9064 309.4272 -88574.0903 -53078.4031 308.4492 -12282.0841 75.4400 456136.6623 -4.3047 1.2692 SMD 1634000 -15.1578 -7.75765 -10.4042 0 0 -193.77 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1634000 -11798.5 345.37 209.597 345.37 -11672.6 75.8397 217.445 82.6308 -13922.6 GPRESSURE: 1634000 473.23 329.35 31.152 338.674 353.672 54.0331 18.0292 195.795 -1181.95 PRESSAVG: 1634000 693.34 65.8721 132.037 65.8721 660.437 52.2089 141.865 57.2962 -1283.75 GPRESSAVG: 1634000 690.682 73.458 129.863 66.7765 670.549 54.4019 144.657 60.8161 -1288.25 TIMING: 1634000 CPU: 8592.31, 0.0230848/step Wall: 8592.31, 0.0230848/step, 36.0701 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1634000 6394.7017 12317.9191 5003.7608 238.3258 -113750.7253 1334.0459 1.7586 0.0000 35192.8254 -53267.3879 308.3376 -88460.2133 -53078.4893 309.2764 -12464.5713 -118.3488 455649.1360 23.3437 24.3265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1634000 WRITING COORDINATES TO DCD FILE AT STEP 1634000 WRITING COORDINATES TO RESTART FILE AT STEP 1634000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1634000 FINISHED WRITING RESTART VELOCITIES SMD 1634100 -14.8417 -7.73035 -10.6869 0 0 -95.9256 PRESSURE: 1634100 -12286.8 -53.4212 72.6231 -53.4212 -11402.1 -156.344 77.2852 -148.26 -13787.9 GPRESSURE: 1634100 165.341 -17.7791 -39.2374 -71.6412 744.308 -242.372 -102.2 -216.755 -1391.65 PRESSAVG: 1634100 509.236 99.0043 69.7028 99.0043 567.937 72.7885 75.9818 82.0637 -1152.45 GPRESSAVG: 1634100 505.113 103.028 83.2819 92.7635 566.884 74.9484 66.0251 77.809 -1154.58 ENERGY: 1634100 6438.9552 12308.0677 5052.1671 232.4469 -113475.0134 943.1669 1.9343 0.0000 35281.9714 -53216.3039 309.1187 -88498.2753 -53030.6709 309.1589 -12492.2469 -160.6686 457268.7727 -25.0907 -27.5262 SMD 1634200 -14.9985 -7.96391 -10.9203 0 0 -15.1668 PRESSURE: 1634200 -12309.8 102.814 188.812 102.814 -11799.7 80.7018 189.967 86.3896 -13663.1 GPRESSURE: 1634200 219.856 35.4969 25.1205 76.7302 376.992 -152.604 -126.4 140.976 -1389.18 PRESSAVG: 1634200 517.668 87.3522 126.531 87.3522 605.773 25.6185 129.696 34.5412 -1061.55 GPRESSAVG: 1634200 523.035 88.0867 121.728 91.88 596.503 21.395 133.257 32.6196 -1068.78 ENERGY: 1634200 6418.3809 12279.4556 5045.8608 225.7606 -113527.4411 1145.2386 0.9994 0.0000 35166.3386 -53245.4067 308.1056 -88411.7453 -53056.7298 307.6720 -12590.8637 -264.1099 457036.4785 20.6299 16.9201 SMD 1634300 -15.0676 -7.83424 -10.779 0 0 -64.6039 PRESSURE: 1634300 -11665.6 -79.0145 148.325 -79.0145 -11499 43.8836 156.42 43.3927 -12966.8 GPRESSURE: 1634300 787.256 141.249 53.5021 69.5514 824.302 -62.7764 57.7696 -78.433 -961.936 PRESSAVG: 1634300 552.328 59.1842 111.729 59.1842 566.087 89.6768 116.445 91.231 -1172.21 GPRESSAVG: 1634300 543.575 57.3999 106.944 68.604 566.221 89.6811 121.871 91.8904 -1165.45 ENERGY: 1634300 6343.8579 12239.8511 5060.1322 234.9490 -113739.9851 1376.2554 0.4619 0.0000 35075.7679 -53408.7098 307.3121 -88484.4777 -53225.1535 308.9608 -12043.8059 216.5408 455683.6780 -17.9311 -18.5506 SMD 1634400 -15.0268 -7.79276 -10.6705 0 0 -102.667 PRESSURE: 1634400 -11876.2 -149.29 25.7328 -149.29 -11915.1 185.074 41.1728 185.012 -13648.7 GPRESSURE: 1634400 204.826 -28.4333 -44.9409 -63.7636 167.17 130.873 189.522 90.2284 -1407.93 PRESSAVG: 1634400 644.493 13.7283 166.267 13.7283 449.049 66.277 179.802 65.4285 -1145.95 GPRESSAVG: 1634400 638.193 12.8783 170.09 15.7186 456.744 60.8195 179.308 78.5308 -1151.23 ENERGY: 1634400 6388.0692 12215.6035 4971.6461 231.3618 -113274.8924 975.2683 1.7546 0.0000 35125.1484 -53366.0406 307.7447 -88491.1890 -53178.1605 307.7722 -12480.0107 -345.3120 456044.1742 -17.4676 -18.7632 SMD 1634500 -15.5411 -7.89842 -10.7309 0 0 -82.0332 PRESSURE: 1634500 -11318.6 -337.838 115.131 -337.838 -11624.6 -37.844 132.496 -43.7815 -13249 GPRESSURE: 1634500 858.372 -172.576 215.92 -311.361 589.779 -5.54053 167.245 84.956 -1156.45 PRESSAVG: 1634500 796.017 20.5814 39.3143 20.5814 451.066 115.481 55.1307 111.238 -1218.72 GPRESSAVG: 1634500 800.558 16.505 42.283 0.363811 458.381 129.999 64.8505 102.825 -1215.94 ENERGY: 1634500 6373.6820 12210.7470 4973.2214 240.4126 -113772.3421 1344.6784 2.5099 0.0000 35192.6250 -53434.4658 308.3359 -88627.0908 -53243.6119 307.4380 -12064.0558 97.2332 455818.6256 9.4529 14.3325 SMD 1634600 -15.6502 -7.82905 -10.693 0 0 -95.5482 PRESSURE: 1634600 -11089.5 -112.912 9.20668 -112.912 -11430.7 -163.717 29.6112 -172.83 -12314.2 GPRESSURE: 1634600 977.071 -97.4455 -52.1183 -298.075 790.933 -249.291 66.8373 98.2726 -597.427 PRESSAVG: 1634600 615.156 5.06811 97.7439 5.06811 546.769 38.5561 116.154 28.4399 -1206.76 GPRESSAVG: 1634600 615.075 0.792626 106.511 20.3853 547.95 29.7292 97.647 33.7859 -1203.56 ENERGY: 1634600 6305.1565 12204.1565 5073.5858 220.6665 -113751.0263 1389.7262 2.4434 0.0000 35084.0795 -53471.2118 307.3849 -88555.2914 -53290.8595 307.5603 -11611.4690 390.1924 455169.4916 -14.9434 -13.5112 SMD 1634700 -15.1309 -7.65024 -10.5977 0 0 -129.002 PRESSURE: 1634700 -11268.6 18.2107 314.428 18.2107 -12197.2 -122.595 328.452 -131.715 -13344.6 GPRESSURE: 1634700 888.434 -126.167 207.108 -159.62 255.302 12.7415 251.001 -130.938 -1277.5 PRESSAVG: 1634700 688.892 -52.9655 73.4248 -52.9655 448.661 -17.5666 89.0091 -25.0287 -1121.18 GPRESSAVG: 1634700 693.413 -50.9663 56.1699 -54.9488 442.177 -13.6773 103.249 -23.8445 -1123.54 ENERGY: 1634700 6305.2212 12270.7552 5063.8092 227.6058 -113452.2674 1079.8681 1.7537 0.0000 35169.5681 -53333.6861 308.1339 -88503.2543 -53143.6732 308.0405 -12270.1204 -44.5872 455803.8751 5.4593 4.0182 SMD 1634800 -14.843 -7.65329 -10.6362 0 0 -115.955 PRESSURE: 1634800 -11479.7 174.433 226.075 174.433 -11982 -312.692 241.512 -323.878 -13577.9 GPRESSURE: 1634800 589.062 21.1793 183.431 23.5946 244.822 -161.695 46.6154 -81.1654 -1393.62 PRESSAVG: 1634800 753.919 -112.218 181.811 -112.218 507.639 17.8211 194.033 8.12184 -1266.63 GPRESSAVG: 1634800 754.136 -111.023 186.095 -112.797 505.813 12.9494 195.799 4.26075 -1262.21 ENERGY: 1634800 6316.4390 12216.8494 4984.1110 225.4003 -113176.1280 1001.8215 2.1649 0.0000 35110.0380 -53319.3040 307.6123 -88429.3419 -53126.7272 308.0739 -12346.5390 -186.5790 456103.0243 -1.6910 -0.7548 SMD 1634900 -15.2409 -8.12243 -10.6111 0 0 -125.023 PRESSURE: 1634900 -11497 150.607 11.4327 150.607 -11863.8 -457.368 28.4557 -470.588 -13603.5 GPRESSURE: 1634900 550.583 75.1828 68.0993 -55.0766 362.86 -166.984 -122.408 -133.543 -1499.85 PRESSAVG: 1634900 707.106 -160.856 -12.8384 -160.856 521.356 13.8733 2.48662 0.699391 -1206.64 GPRESSAVG: 1634900 701.891 -147.787 -5.53042 -158.77 525.658 13.4347 -1.08771 -2.83502 -1215.77 ENERGY: 1634900 6359.6282 12218.5483 5050.2488 232.2988 -113488.4359 1138.7877 2.4746 0.0000 35187.6847 -53298.7649 308.2926 -88486.4496 -53115.7820 307.9994 -12321.4235 -195.4700 455494.7790 7.2754 3.9276 SMD 1635000 -15.2425 -7.75751 -10.6209 0 0 -121.957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1635000 -11509 -182.027 26.2721 -182.027 -11795.7 90.8282 42.7893 88.3865 -13884.7 GPRESSURE: 1635000 768.929 -163.743 148.641 -166.484 389.202 305.342 -55.5152 -96.8861 -1751.93 PRESSAVG: 1635000 732.541 0.59864 80.3048 0.59864 592.933 28.3414 96.1341 20.8749 -1331.7 GPRESSAVG: 1635000 731.897 -9.93078 75.9039 -7.07039 591.312 25.8334 93.0918 19.0014 -1332.83 TIMING: 1635000 CPU: 8615.35, 0.0230432/step Wall: 8615.35, 0.0230432/step, 35.9985 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1635000 6405.7972 12268.6222 5012.9162 258.1671 -113387.1452 1138.5049 1.5656 0.0000 35013.2809 -53288.2912 306.7646 -88301.5722 -53114.1441 309.0415 -12396.4783 -197.9330 455382.5994 -2.0736 -3.2085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1635000 WRITING COORDINATES TO DCD FILE AT STEP 1635000 WRITING COORDINATES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART VELOCITIES SMD 1635100 -15.3916 -7.9214 -10.67 0 0 -105.258 PRESSURE: 1635100 -11196.9 -59.415 163.379 -59.415 -10927 -228.136 182.886 -234.696 -13376 GPRESSURE: 1635100 902.632 7.80894 73.4283 8.3443 1245.15 -16.5659 91.0546 -106.187 -1117.51 PRESSAVG: 1635100 671.056 18.9815 113.068 18.9815 518.816 -4.90359 132.77 -10.415 -1136 GPRESSAVG: 1635100 673.106 19.0128 112.46 26.2869 518.24 -5.11891 131.486 -13.8703 -1128.65 ENERGY: 1635100 6257.8555 12292.8328 5039.3055 231.4445 -113567.7185 1300.4407 2.1294 0.0000 35056.6613 -53387.0488 307.1447 -88443.7101 -53204.1323 308.5021 -11833.3063 343.4244 453420.9176 17.9588 20.8978 SMD 1635200 -15.8374 -8.00749 -10.7519 0 0 -77.1401 PRESSURE: 1635200 -11554 -426.501 37.0938 -426.501 -11708.6 99.4805 56.5563 95.4772 -13488.4 GPRESSURE: 1635200 741.338 -249.005 249.527 -392.107 590.003 191.014 76.2286 136.35 -1140.95 PRESSAVG: 1635200 672.547 -128.677 0.889939 -128.677 406.164 -13.7402 19.9061 -17.3263 -1166.72 GPRESSAVG: 1635200 673.61 -122.603 2.49721 -119.73 410.441 -9.63535 30.9125 -18.9365 -1164.02 ENERGY: 1635200 6315.1524 12196.3792 5014.3720 246.5638 -113671.8213 1420.6318 2.0012 0.0000 35118.8442 -53357.8766 307.6895 -88476.7209 -53178.4938 308.0961 -12250.3322 63.4631 455525.9610 -29.3352 -26.6577 LDB: ============= START OF LOAD BALANCING ============== 8627.58 LDB: ============== END OF LOAD BALANCING =============== 8627.58 SMD 1635300 -15.284 -7.61863 -10.7521 0 0 -77.4308 PRESSURE: 1635300 -11420.7 56.83 -450.455 56.83 -11853.8 -76.4573 -433.095 -72.1992 -12909.2 GPRESSURE: 1635300 913.186 84.1596 -216.604 47.9826 381.484 200.193 -233.429 258.95 -802.984 PRESSAVG: 1635300 601.435 -95.7235 -0.22967 -95.7235 430.133 64.2391 19.5263 65.3034 -994.015 GPRESSAVG: 1635300 605.013 -93.2271 -6.47564 -104.774 420.606 68.2842 7.88046 63.9573 -997.932 ENERGY: 1635300 6408.4426 12218.3075 4926.8881 228.5891 -113656.4748 1536.6861 2.3697 0.0000 35078.4107 -53256.7810 307.3352 -88335.1916 -53073.6346 308.5172 -12061.2070 163.8954 454991.3211 12.5174 9.2291 LDB: ============= START OF LOAD BALANCING ============== 8629.91 LDB: TIME 8629.91 LOAD: AVG 1.50279 MAX 1.54597 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22228 LDB: TIME 8629.91 LOAD: AVG 1.50279 MAX 1.54597 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22228 LDB: ============== END OF LOAD BALANCING =============== 8629.91 SMD 1635400 -15.4876 -7.80677 -11.0484 0 -0 25.1407 PRESSURE: 1635400 -11989.3 -245.827 -147.434 -245.827 -11130.3 -57.9959 -132.827 -48.1961 -13143.8 GPRESSURE: 1635400 374.475 -188.846 24.0429 -113.17 733.415 68.0148 0.0976688 191.687 -1119.28 PRESSAVG: 1635400 574.192 -95.0957 72.9007 -95.0957 336.255 109.626 91.0335 116.298 -927.859 GPRESSAVG: 1635400 583.745 -95.3441 73.0741 -86.3664 336.51 102.66 92.7863 122.054 -931.609 ENERGY: 1635400 6283.0761 12199.0302 4946.0472 243.9361 -113183.7262 1213.3597 1.7328 0.0000 35193.3897 -53103.1545 308.3426 -88296.5442 -52921.7760 308.0759 -12087.8150 -3.7969 455139.0063 -5.8042 -3.7848 SMD 1635500 -15.6191 -7.90167 -10.9463 0 0 -10.6631 PRESSURE: 1635500 -11573.2 155.249 -526.41 155.249 -11475.6 175.039 -516.369 187.881 -12975.3 GPRESSURE: 1635500 841.273 156.175 -151.853 163.983 913.099 105.041 -450.943 217.214 -919.271 PRESSAVG: 1635500 562.236 26.4211 4.07103 26.4211 517.449 112.43 15.476 123.576 -1069.61 GPRESSAVG: 1635500 556.941 24.6542 9.65389 19.6362 528.127 115.113 15.4313 125.307 -1078.23 ENERGY: 1635500 6304.3832 12192.3550 4934.0345 229.2063 -113438.0101 1259.3419 1.6308 0.0000 35411.0201 -53106.0384 310.2493 -88517.0585 -52915.7358 308.5797 -12008.0404 278.3669 454823.5719 3.3585 2.2780 SMD 1635600 -15.5964 -8.0159 -10.4775 0 0 -173.875 PRESSURE: 1635600 -12025.4 -295.028 233.576 -295.028 -11960.6 -288.283 243.58 -287.03 -13234.1 GPRESSURE: 1635600 670.773 -70.0998 96.7906 -186.765 309.372 -80.0593 37.5618 -23.0993 -1205.77 PRESSAVG: 1635600 489.178 69.1345 -13.6997 69.1345 562.636 77.7856 -3.89349 85.858 -1056.98 GPRESSAVG: 1635600 484.326 67.0937 -8.31616 72.202 561.705 78.8264 -9.55985 82.4114 -1050.92 ENERGY: 1635600 6368.4752 12334.3693 5054.7271 247.4196 -113506.2733 1358.1536 1.4543 0.0000 35064.8626 -53076.8114 307.2165 -88141.6740 -52894.2463 309.6393 -12406.7047 -75.2077 455155.6672 -1.7226 -1.6289 SMD 1635700 -15.6009 -7.86911 -10.8431 0 0 -47.1967 PRESSURE: 1635700 -11961.6 57.5162 146.18 57.5162 -11253.2 -206.047 159.097 -207.328 -12623.7 GPRESSURE: 1635700 984.727 -38.5344 -55.1967 1.35631 928.58 -21.4554 5.93696 95.202 -426.832 PRESSAVG: 1635700 469.483 12.2282 10.0023 12.2282 568.419 56.8596 19.2279 55.0115 -1051.21 GPRESSAVG: 1635700 470.08 9.41927 -2.26144 1.70932 564.585 56.3302 26.1428 55.6206 -1044.22 ENERGY: 1635700 6353.8153 12148.7853 4980.3069 244.7767 -113489.1427 1437.7723 1.0794 0.0000 35255.6603 -53066.9463 308.8882 -88322.6067 -52883.9275 308.5622 -11946.1493 495.4913 455123.9142 -4.4359 -3.1863 SMD 1635800 -15.718 -7.18801 -10.5613 0 0 -145.448 PRESSURE: 1635800 -12193.5 236.636 -385.337 236.636 -12193.5 -531.69 -371.009 -541.041 -12925.8 GPRESSURE: 1635800 437.047 88.0874 -438.6 2.12265 303.279 -196.45 -267.152 -310.742 -1013.56 PRESSAVG: 1635800 476.793 -55.1889 -119.166 -55.1889 545.728 22.5431 -106.137 14.1427 -1041.74 GPRESSAVG: 1635800 467.837 -52.8488 -111.449 -49.4984 545.547 23.0035 -108.137 17.103 -1050.4 ENERGY: 1635800 6329.7873 12210.1447 5044.2731 247.5832 -113440.4510 1272.3315 0.8757 0.0000 35231.9250 -53103.5304 308.6802 -88335.4554 -52911.1685 308.4299 -12437.6068 -91.0774 455418.8282 -6.4068 -12.3370 SMD 1635900 -16.2735 -7.12192 -11.0545 0 -0 25.5227 PRESSURE: 1635900 -11684.6 8.83658 -62.8506 8.83658 -12305.8 -15.8208 -43.5855 -19.3598 -13231.5 GPRESSURE: 1635900 498.968 -72.7494 188.662 -118.19 134.57 25.0234 37.4011 -18.0706 -1061.63 PRESSAVG: 1635900 698.988 -26.7641 -28.8028 -26.7641 456.626 1.00982 -12.7524 -5.45531 -1078.05 GPRESSAVG: 1635900 693.185 -24.2079 -34.0029 -30.5231 457.239 -7.02143 -9.86074 -2.63445 -1071.83 ENERGY: 1635900 6392.8418 12271.3655 4963.6851 250.5461 -113420.3527 1280.6397 1.7870 0.0000 35178.7338 -53080.7537 308.2142 -88259.4875 -52891.2179 308.9792 -12407.3269 -142.6977 455945.6804 25.8550 26.1964 SMD 1636000 -16.2885 -7.21549 -11.251 0 -0 93.4446 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1636000 -10614.1 358.646 -55.182 358.646 -11669.8 -136.137 -36.6991 -144.695 -12624.5 GPRESSURE: 1636000 1022.51 266.97 -109.405 159.044 623.517 -37.747 67.4569 -152.634 -583.199 PRESSAVG: 1636000 722.558 50.809 63.6814 50.809 441.422 70.3256 81.755 67.0386 -1079.71 GPRESSAVG: 1636000 731.871 41.9312 65.3004 59.6847 437.636 64.5302 72.4652 64.6086 -1081.19 TIMING: 1636000 CPU: 8638.41, 0.0230602/step Wall: 8638.41, 0.0230602/step, 36.0187 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1636000 6351.4109 12300.1972 4978.9453 248.0676 -113377.1952 1299.5718 1.8030 0.0000 35211.7833 -52985.4161 308.5037 -88197.1994 -52807.1985 308.4417 -11636.1583 354.2756 456231.6721 28.0908 29.4383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1636000 WRITING COORDINATES TO DCD FILE AT STEP 1636000 WRITING COORDINATES TO RESTART FILE AT STEP 1636000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1636000 FINISHED WRITING RESTART VELOCITIES SMD 1636100 -16.2833 -7.68992 -10.1741 0 0 -280.991 PRESSURE: 1636100 -11433.5 377.28 146.634 377.28 -12246.2 215.361 166.11 202.284 -13433.4 GPRESSURE: 1636100 419.782 273.087 13.4225 225.614 12.4072 165.946 149.392 198.065 -1197.55 PRESSAVG: 1636100 713.982 75.0303 73.1468 75.0303 334.819 -13.4277 88.9221 -25.1691 -1069.72 GPRESSAVG: 1636100 712.058 89.6549 71.0287 58.8633 333.182 -2.8287 99.5741 -31.5674 -1067.32 ENERGY: 1636100 6407.9347 12231.2953 5020.9215 250.4647 -112943.1349 1005.9119 1.0975 0.0000 35029.2330 -52996.2763 306.9044 -88025.5093 -52809.8175 308.6945 -12371.0142 -255.1186 456453.6659 -6.9739 -7.3586 SMD 1636200 -15.6654 -7.70189 -10.0986 0 0 -307.587 PRESSURE: 1636200 -11032.6 428.578 147.042 428.578 -11636.1 69.2837 166.524 76.4305 -12331.2 GPRESSURE: 1636200 725.348 333.998 225.229 199.217 573.38 105.653 108.764 62.7122 -370.617 PRESSAVG: 1636200 705.571 212.896 -35.5306 212.896 368.839 85.9952 -16.546 80.0381 -1064.5 GPRESSAVG: 1636200 711.762 195.757 -31.698 222.457 372.697 88.4409 -20.35 75.881 -1067.95 ENERGY: 1636200 6388.5092 12213.5952 5043.5164 250.0393 -112995.1973 1042.7030 1.1605 0.0000 35068.7843 -52986.8894 307.2509 -88055.6737 -52801.1137 308.5353 -11666.6143 309.3705 456438.0767 3.3022 5.5014 SMD 1636300 -15.5076 -7.48042 -10.9284 0 0 -19.6466 PRESSURE: 1636300 -11951.2 96.4573 -405.762 96.4573 -12207.4 -268.565 -393.137 -259.408 -13250.5 GPRESSURE: 1636300 96.4769 186.601 -198.033 179.022 97.0064 -29.9402 -120.549 -200.874 -1049.66 PRESSAVG: 1636300 703.112 99.4917 -18.597 99.4917 339.314 30.8755 -1.87148 39.7286 -992.75 GPRESSAVG: 1636300 698.441 97.6811 -17.2948 98.1323 339.424 39.2428 6.13089 50.5956 -984.946 ENERGY: 1636300 6472.3599 12358.4500 5028.3753 250.7414 -113044.3346 1042.5819 1.4179 0.0000 34997.9800 -52892.4284 306.6305 -87890.4083 -52708.9700 309.1160 -12469.6811 -285.3916 456154.4999 16.5589 17.6397 SMD 1636400 -16.0063 -6.90828 -11.0902 0 -0 36.1993 PRESSURE: 1636400 -11656.1 294.034 -318.381 294.034 -12145 -63.0273 -312.098 -58.2349 -13199.6 GPRESSURE: 1636400 395.654 110.81 -86.585 59.3133 32.0241 59.4787 -281.679 228.378 -991.718 PRESSAVG: 1636400 644.251 149.152 -71.4129 149.152 416.533 21.4472 -62.8404 25.5649 -1052.64 GPRESSAVG: 1636400 640.707 149.326 -69.4345 151.635 416.597 14.862 -63.7388 20.0448 -1054.98 ENERGY: 1636400 6422.6730 12223.8124 5048.3844 243.6830 -113102.1071 1103.0743 1.2432 0.0000 35178.0863 -52881.1505 308.2085 -88059.2367 -52692.2438 309.0113 -12333.5670 -188.0135 456105.4083 2.7162 0.7758 SMD 1636500 -16.3828 -6.81554 -11.1889 0 -0 70.1247 PRESSURE: 1636500 -11717.9 6.12155 111.296 6.12155 -11488.9 212.486 120.582 216.482 -13483.4 GPRESSURE: 1636500 304.296 -125.254 103.323 38.3786 418.001 322.251 121.15 56.3149 -1094.38 PRESSAVG: 1636500 625.248 84.1762 12.3272 84.1762 375.127 -2.24264 19.527 1.04462 -1010.09 GPRESSAVG: 1636500 630.406 82.7935 0.470626 84.2084 376.025 -6.52048 14.7733 -1.69719 -1007.76 ENERGY: 1636500 6382.4599 12098.7100 5023.0560 259.7712 -113193.6003 1086.9497 1.3804 0.0000 35364.3460 -52976.9272 309.8404 -88341.2732 -52786.1692 308.8266 -12230.0805 -124.0281 456614.9228 -3.2368 -0.4434 SMD 1636600 -16.5191 -6.28292 -11.2376 0 -0 86.7256 PRESSURE: 1636600 -11755.7 -401.129 -37.3833 -401.129 -11675.5 -5.79368 -19.4545 4.80166 -13474.1 GPRESSURE: 1636600 304.062 -75.6431 -8.03823 -161.319 681.681 108.352 -63.5997 168.183 -1216.7 PRESSAVG: 1636600 723.996 -3.19984 60.6964 -3.19984 424.565 54.0375 71.7103 61.4716 -1116.86 GPRESSAVG: 1636600 721.146 10.3939 68.5772 -1.17437 431.944 63.7813 61.0564 51.5962 -1116.91 ENERGY: 1636600 6384.6109 12233.2916 5128.1567 239.6538 -113285.0710 1103.1485 2.1898 0.0000 35200.9061 -52993.1137 308.4084 -88194.0198 -52806.3657 310.0665 -12301.7222 -76.9871 455615.4463 10.5677 12.0585 SMD 1636700 -16.8818 -5.77905 -11.1693 0 -0 62.63 PRESSURE: 1636700 -11439.5 8.84149 -170.846 8.84149 -12059.1 36.8711 -151.985 54.2144 -13347.1 GPRESSURE: 1636700 779.771 147.915 84.0313 66.1874 210.092 137.124 -151.118 158.587 -1245.81 PRESSAVG: 1636700 624.61 -53.0784 -98.3574 -53.0784 429.236 96.6488 -80.8121 108.203 -1027.33 GPRESSAVG: 1636700 627.083 -49.9804 -88.0701 -71.832 432.032 82.1124 -65.5981 130.714 -1033.64 ENERGY: 1636700 6398.3316 12163.1971 5071.0944 235.4151 -113168.2307 1049.2827 3.2608 0.0000 35255.5542 -52992.0948 308.8872 -88247.6490 -52809.8005 309.5992 -12281.9022 -85.3165 455564.6945 8.8404 8.4900 SMD 1636800 -17.1566 -4.83742 -11.9678 0 -0 339.68 PRESSURE: 1636800 -11603.6 59.1981 -211.672 59.1981 -11675 -60.8654 -199.18 -53.7157 -13041.4 GPRESSURE: 1636800 581.718 93.9949 -101.087 211.862 367.852 126.466 -149.148 150.968 -1036.36 PRESSAVG: 1636800 578.485 45.415 50.3427 45.415 431.263 98.2669 65.1627 109.449 -1042.21 GPRESSAVG: 1636800 576.066 39.1206 45.844 56.4391 423.335 110.024 57.9939 107.106 -1042.59 ENERGY: 1636800 6426.7657 12175.4325 5047.7113 263.4188 -113175.6337 1004.7093 4.3285 0.0000 35308.7416 -52944.5260 309.3532 -88253.2676 -52757.5483 309.2539 -12106.6745 -28.9285 454760.9278 -10.8206 -14.3969 SMD 1636900 -17.1723 -4.65774 -11.6039 0 -0 212.932 PRESSURE: 1636900 -12305.7 -205.539 -128.654 -205.539 -11579.8 59.9618 -107.673 73.8815 -12909.3 GPRESSURE: 1636900 61.6686 -51.9093 45.4366 -82.9583 575.011 120.571 -100.805 193.09 -1053.07 PRESSAVG: 1636900 461.126 53.4982 37.1829 53.4982 470.816 159.686 52.8855 170.884 -964.343 GPRESSAVG: 1636900 464.801 50.7653 33.7857 58.8687 473.289 154.293 45.1463 158.343 -967.585 ENERGY: 1636900 6419.8803 12217.5829 5089.3479 247.1629 -113384.4539 1015.9895 5.2242 0.0000 35454.6678 -52934.5984 310.6317 -88389.2663 -52747.5674 310.3637 -12264.9316 -138.7975 454833.0413 -10.8002 -9.8315 SMD 1637000 -17.411 -5.138 -11.0757 0 -0 29.0611 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1637000 -12399.7 174.133 143.798 174.133 -11459.2 229.345 179.327 235.98 -13148.5 GPRESSURE: 1637000 539.302 40.6825 79.8014 38.7487 599.572 243.033 42.0443 251.6 -986.628 PRESSAVG: 1637000 445.07 10.5515 -6.49793 10.5515 514.284 177.657 22.3195 186.593 -921.632 GPRESSAVG: 1637000 452.136 6.07343 -7.48238 11.7109 517.596 171.847 26.5026 184.356 -918.669 TIMING: 1637000 CPU: 8661.28, 0.0228647/step Wall: 8661.28, 0.0228647/step, 35.7071 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1637000 6398.0837 12173.2648 5036.2447 240.5783 -113127.2940 1124.6954 6.6707 0.0000 35229.5559 -52918.2004 308.6595 -88147.7563 -52729.7728 310.1207 -12335.7855 50.7485 455123.6873 12.5739 17.0208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1637000 WRITING COORDINATES TO DCD FILE AT STEP 1637000 WRITING COORDINATES TO RESTART FILE AT STEP 1637000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1637000 FINISHED WRITING RESTART VELOCITIES SMD 1637100 -17.3214 -4.9067 -11.1655 0 -0 59.9299 PRESSURE: 1637100 -12279.9 100.296 -189 100.296 -11317.8 391.774 -155.589 404.911 -13226.3 GPRESSURE: 1637100 440.957 -4.76838 -297.3 -76.9452 714.456 288.305 -335.145 229.291 -1048.86 PRESSAVG: 1637100 459.681 31.648 -37.5126 31.648 615.3 166.081 -2.1035 175.089 -1118.11 GPRESSAVG: 1637100 452.097 31.1646 -39.4957 28.7845 606.576 165.873 6.91522 184.334 -1101.85 ENERGY: 1637100 6424.3535 12319.1085 5044.9760 258.0001 -113216.4179 1159.0823 7.7176 0.0000 35206.7120 -52796.4680 308.4593 -88003.1799 -52608.2831 309.9083 -12274.6663 35.5180 456365.0389 -14.3777 -14.3928 SMD 1637200 -17.7261 -4.67715 -11.4323 0 -0 152.263 PRESSURE: 1637200 -11760.7 38.3161 48.0521 38.3161 -11358.2 234.254 71.9659 254.196 -12706.2 GPRESSURE: 1637200 942.833 -61.4662 150.761 -75.2115 833.191 194.38 16.479 167.445 -719.108 PRESSAVG: 1637200 561.817 10.6954 114.542 10.6954 547.575 75.7553 142.728 92.164 -1089.81 GPRESSAVG: 1637200 558.247 18.4256 115.589 15.4819 551.614 84.2587 137.136 77.5387 -1102.82 ENERGY: 1637200 6413.9393 12258.6927 5039.0797 234.0208 -113400.0241 1247.4453 7.2288 0.0000 35363.6132 -52836.0043 309.8340 -88199.6175 -52650.0002 310.4521 -11941.7030 352.3054 455904.6715 6.5273 2.3455 SMD 1637300 -17.8909 -4.31798 -11.5654 0 -0 198.147 PRESSURE: 1637300 -12435.4 167.45 104.832 167.45 -11885.8 270.458 125.635 294.702 -13785.2 GPRESSURE: 1637300 -15.9589 32.2108 105.051 80.8464 195.98 99.7451 116.05 80.7931 -1678.46 PRESSAVG: 1637300 513.309 38.7115 46.6156 38.7115 577.087 225.971 66.2901 249.012 -1120.84 GPRESSAVG: 1637300 515.809 44.0969 43.444 41.7153 581.622 221.959 69.2568 261.096 -1123.17 ENERGY: 1637300 6487.5892 12356.8909 5038.6113 236.2067 -112990.1482 823.5740 7.0774 0.0000 35105.1217 -52935.0769 307.5692 -88040.1987 -52754.3083 309.2958 -12702.1689 -499.4786 456783.7261 -10.1491 -8.5815 SMD 1637400 -17.6793 -4.61517 -11.4847 0 -0 169.784 PRESSURE: 1637400 -11720 19.3778 433.118 19.3778 -11914.2 442.432 445.583 456.789 -12783.6 GPRESSURE: 1637400 629.245 11.7822 231.963 47.5683 280.633 243.374 294.588 354.466 -832.483 PRESSAVG: 1637400 489.461 109.103 108.888 109.103 542.895 309.243 123.627 334.371 -1026.75 GPRESSAVG: 1637400 488.016 106.209 109.786 94.4985 541.815 308.457 111.839 327.802 -1023.32 ENERGY: 1637400 6350.2930 12165.7768 4986.5905 246.8215 -113663.6161 1308.7985 2.3677 0.0000 35563.1262 -53039.8418 311.5820 -88602.9681 -52846.4714 310.2371 -12139.3006 25.7984 454982.1497 1.8689 2.1701 SMD 1637500 -17.5497 -4.84304 -11.4476 0 -0 156.553 PRESSURE: 1637500 -11555.8 57.0251 510.626 57.0251 -11753.8 433.113 526.077 445.735 -13071.5 GPRESSURE: 1637500 584.041 150.094 249.776 27.0169 569.213 53.8794 305.544 39.2622 -1107.84 PRESSAVG: 1637500 646.98 124.78 133.876 124.78 528.323 194.164 147.18 209.651 -1180.55 GPRESSAVG: 1637500 642.629 127.547 131.29 125.862 524.101 189.688 158.808 211.74 -1183.75 ENERGY: 1637500 6424.1575 12307.5074 5042.5445 255.6551 -113150.8115 1078.3614 3.0349 0.0000 34968.7181 -53070.8326 306.3742 -88039.5508 -52887.1586 309.2955 -12127.0355 15.1367 455368.6662 -1.7488 -5.6736 SMD 1637600 -17.1413 -5.3036 -11.6012 0 -0 209.542 PRESSURE: 1637600 -11960.6 202.559 379.376 202.559 -12340.9 45.2402 397.152 44.4683 -14004.5 GPRESSURE: 1637600 248.822 85.4743 159.124 179.737 205.025 -26.0542 137.264 183.864 -1660.76 PRESSAVG: 1637600 670.35 127.375 176.011 127.375 448.922 261.108 193.741 267.124 -1091.97 GPRESSAVG: 1637600 678.766 116.995 181.582 135.425 447.442 267.058 189.365 273.365 -1093.67 ENERGY: 1637600 6469.8262 12182.8322 5103.4461 241.1471 -113339.2066 1057.1896 3.0100 0.0000 35269.7898 -53011.9655 309.0120 -88281.7554 -52825.5581 308.5731 -12768.6856 -402.3042 454986.7477 9.1016 10.8460 SMD 1637700 -17.4515 -5.10919 -11.1533 0 -0 53.6074 PRESSURE: 1637700 -10667 349.946 395.228 349.946 -11435.2 230.565 420.783 221.49 -13522.1 GPRESSURE: 1637700 1127.14 136.914 -19.4312 284.595 708.838 117.699 206.895 312.19 -1153.31 PRESSAVG: 1637700 704.29 64.2199 156.401 64.2199 528.751 143.01 177.436 137.17 -1235.79 GPRESSAVG: 1637700 701.598 75.625 147.511 54.5755 535.785 149.613 178.307 145.313 -1236.36 ENERGY: 1637700 6446.0280 12186.1373 5117.0768 223.0544 -113407.5508 1254.6710 4.8295 0.0000 35184.1032 -52991.6507 308.2612 -88175.7539 -52804.5549 309.4335 -11874.7895 227.5554 454918.1641 -0.9175 0.3420 SMD 1637800 -17.7685 -4.42246 -11.3999 0 -0 138.908 PRESSURE: 1637800 -12274.8 611.613 46.7908 611.613 -12167 53.3792 64.3257 49.3815 -13759.1 GPRESSURE: 1637800 67.4974 274.734 -31.8876 367.51 97.3298 145.964 81.8653 104.434 -1808.01 PRESSAVG: 1637800 648.207 226.207 54.2032 226.207 494.35 190.06 77.1199 181.487 -1097.53 GPRESSAVG: 1637800 653.629 217.844 63.3942 237.943 491.385 183.522 75.3572 177.961 -1093.91 ENERGY: 1637800 6382.9205 12202.8480 4994.0677 256.3735 -113300.3101 1134.6819 3.9146 0.0000 35324.9665 -53000.5374 309.4954 -88325.5039 -52814.4788 309.7276 -12733.6327 -547.7271 455131.8840 15.0098 17.0363 SMD 1637900 -17.6547 -3.90466 -11.1403 0 -0 48.3933 PRESSURE: 1637900 -11773.3 156.41 86.1776 156.41 -11383.6 31.4754 100.47 24.8627 -12851.7 GPRESSURE: 1637900 735.862 126.854 -87.2263 71.341 900.83 211.023 7.75817 26.3858 -865.595 PRESSAVG: 1637900 543.443 116.466 21.6611 116.466 491.838 207.202 38.133 200.173 -1032.3 GPRESSAVG: 1637900 545.913 127.61 22.4367 115.412 494.798 201.887 40.0218 194.306 -1031.42 ENERGY: 1637900 6420.2477 12177.8252 5035.8899 236.8235 -113550.0950 1266.4022 2.1179 0.0000 35397.5969 -53013.1917 310.1317 -88410.7886 -52833.1916 309.8813 -12002.8677 257.0323 454365.2432 0.9940 3.0967 SMD 1638000 -17.3455 -3.92896 -11.2642 0 -0 91.0758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1638000 -12122 334.885 -157.464 334.885 -11546.1 71.42 -141.873 79.6072 -13194 GPRESSURE: 1638000 274.098 227.85 -181.912 151.014 524.994 111.85 -75.8563 129.199 -1144.87 PRESSAVG: 1638000 563.974 108.765 20.7853 108.765 499.877 100.741 39.514 104.173 -1050.05 GPRESSAVG: 1638000 563.777 103.624 19.571 113.393 501.987 105.078 36.0009 104.078 -1056.13 TIMING: 1638000 CPU: 8684.25, 0.0229779/step Wall: 8684.25, 0.0229779/step, 35.8774 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1638000 6405.1766 12247.9741 5072.3139 265.9369 -113630.3540 1379.3239 2.3411 0.0000 35270.2135 -52987.0740 309.0157 -88257.2875 -52798.9581 310.3471 -12287.3500 -115.2597 454620.0598 4.5998 3.2099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1638000 WRITING COORDINATES TO DCD FILE AT STEP 1638000 WRITING COORDINATES TO RESTART FILE AT STEP 1638000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1638000 FINISHED WRITING RESTART VELOCITIES SMD 1638100 -17.8111 -4.49913 -11.0969 0 -0 32.6043 PRESSURE: 1638100 -11811.4 0.811266 -215.625 0.811266 -11553.4 259.871 -193.054 266.946 -13031.7 GPRESSURE: 1638100 732.649 17.2915 -261.609 -98.9541 635.991 270.56 -0.285434 200.628 -954.579 PRESSAVG: 1638100 503.866 70.8915 2.56858 70.8915 386.795 121.815 20.8808 127.116 -990.759 GPRESSAVG: 1638100 496.396 62.5589 -4.14702 70.0518 378.473 130.676 21.9923 127.99 -984.872 ENERGY: 1638100 6313.4944 12300.2750 5061.8228 266.9838 -113417.7838 1205.5597 2.8696 0.0000 35297.8154 -52968.9630 309.2575 -88266.7784 -52783.1312 309.6494 -12132.1820 138.0206 455547.6803 -33.3661 -36.6677 SMD 1638200 -17.2442 -3.88647 -11.2578 0 -0 88.1545 PRESSURE: 1638200 -12163.6 97 43.5378 97 -11891.6 535.547 62.0248 542.816 -13298.7 GPRESSURE: 1638200 536.158 66.1325 -93.0954 -112.277 456.529 345.406 245.503 336.679 -924.785 PRESSAVG: 1638200 487.233 106.189 47.0315 106.189 491.152 247.077 66.9385 253.541 -955.191 GPRESSAVG: 1638200 487.218 110.351 52.5353 100.347 495.983 241.942 77.8145 246.463 -948.585 ENERGY: 1638200 6391.0762 12188.9216 5080.4131 254.6920 -113339.1945 1232.0678 2.6193 0.0000 35193.0747 -52996.3298 308.3398 -88189.4045 -52813.2132 309.2269 -12451.3046 22.6342 456389.0629 7.7311 11.5389 SMD 1638300 -17.322 -3.84332 -11.2328 0 -0 79.1252 PRESSURE: 1638300 -12175.1 -27.2407 -346.116 -27.2407 -12000.4 268.637 -329.222 271.818 -13663.4 GPRESSURE: 1638300 319.741 -73.7733 -364.77 -96.7864 307.434 306.313 -473.622 183.713 -1282.96 PRESSAVG: 1638300 526.164 151.606 -32.148 151.606 542.164 185.94 -13.3461 195.462 -1134.18 GPRESSAVG: 1638300 518.997 158.711 -41.1742 155.492 536.498 180.203 -10.7987 204.74 -1143.31 ENERGY: 1638300 6408.6910 12302.5685 5064.7366 269.1390 -113033.9901 969.7179 1.6240 0.0000 35032.6677 -52984.8453 306.9344 -88017.5130 -52802.5383 308.9062 -12612.9683 -218.5957 456766.8791 -21.9520 -29.2723 SMD 1638400 -17.8775 -4.13236 -11.0416 0 -0 12.3518 PRESSURE: 1638400 -12334.9 -111.306 -541.19 -111.306 -11042 270.945 -526.368 275.686 -13067.2 GPRESSURE: 1638400 205.797 -77.4092 -364.968 99.2957 1153.19 354.7 -277.912 121.603 -514.417 PRESSAVG: 1638400 509.376 33.288 -125.219 33.288 589.202 112.084 -110.092 115.08 -1070.63 GPRESSAVG: 1638400 502.49 22.1678 -121.675 27.1686 586.437 113.416 -119.085 114.467 -1065.57 ENERGY: 1638400 6405.5926 12296.2910 5063.8641 247.3854 -113468.7238 1334.2207 1.5202 0.0000 35212.3515 -52907.4983 308.5087 -88119.8498 -52715.9999 308.6331 -12148.0282 281.5242 455541.3493 9.3170 7.7852 SMD 1638500 -17.1833 -4.33159 -10.9933 0 0 -4.77641 PRESSURE: 1638500 -11963.5 -12.4891 -224.385 -12.4891 -11590.8 105.419 -206.223 113.281 -13852.4 GPRESSURE: 1638500 135.442 107.124 -119.791 -98.1961 251.679 181.227 -43.7083 168.348 -1658.65 PRESSAVG: 1638500 332.408 60.6458 -132.943 60.6458 621.401 178.901 -118.48 183.148 -1027.9 GPRESSAVG: 1638500 343.155 65.1958 -124.235 53.2164 621.176 184.112 -114.65 170.379 -1033.25 ENERGY: 1638500 6471.0010 12363.8591 5012.0117 262.6861 -113163.6657 935.4308 2.6273 0.0000 35176.7905 -52939.2591 308.1972 -88116.0496 -52750.9381 309.4028 -12468.8821 -423.8442 456423.9393 -24.6969 -22.9735 SMD 1638600 -16.8693 -4.63636 -11.252 0 -0 84.7612 PRESSURE: 1638600 -11650.7 52.0375 -52.8946 52.0375 -11258 -25.7521 -41.1724 -12.9371 -13095.4 GPRESSURE: 1638600 338.661 103.293 83.5993 87.969 599.402 95.7003 -5.09777 287.092 -936.316 PRESSAVG: 1638600 502.616 32.8714 -117.859 32.8714 581.577 103.289 -105.254 115.702 -1153.69 GPRESSAVG: 1638600 506.777 28.2116 -126.299 51.96 579.347 102.728 -97.1068 137.066 -1156.64 ENERGY: 1638600 6399.8313 12113.0762 5025.2036 263.6613 -113306.5377 1141.8149 2.0021 0.0000 35362.4021 -52998.5461 309.8234 -88360.9482 -52811.7569 309.0924 -12001.3590 0.5825 455724.2395 -23.1640 -23.5053 SMD 1638700 -16.7192 -4.67684 -11.3663 0 -0 124.11 PRESSURE: 1638700 -10847.6 84.2214 92.9123 84.2214 -11180 369.227 108.864 375.24 -13211.9 GPRESSURE: 1638700 919.955 164.528 79.0921 84.9 507.868 412.368 -6.99203 335.812 -1161.01 PRESSAVG: 1638700 616.857 61.3475 -63.4203 61.3475 591.769 47.9818 -50.4063 58.9444 -1156.59 GPRESSAVG: 1638700 605.441 58.2214 -60.6896 49.4183 599.489 49.2999 -61.2294 52.8749 -1153.62 ENERGY: 1638700 6409.5008 12245.5158 5095.7940 258.9354 -113227.1155 1098.1368 2.0739 0.0000 35145.1395 -52972.0195 307.9199 -88117.1589 -52787.1898 309.3948 -11746.5005 88.9365 455507.5417 17.3465 17.1020 SMD 1638800 -16.4916 -5.00454 -11.207 0 -0 68.4398 PRESSURE: 1638800 -11448.4 9.15478 165.997 9.15478 -11413.1 -228.212 180.595 -220.468 -12656.4 GPRESSURE: 1638800 754.569 -131.332 78.9339 -168.36 403.98 174.437 127.716 -43.0851 -772.04 PRESSAVG: 1638800 604.304 -75.997 -34.1485 -75.997 513.435 160.973 -17.0787 169.801 -1121.04 GPRESSAVG: 1638800 610.086 -67.97 -25.5692 -64.1878 518.717 160.069 -23.4402 168.986 -1119.52 ENERGY: 1638800 6374.9597 12123.7734 5075.6770 265.5826 -113482.8167 1231.1668 2.1275 0.0000 35445.3708 -52964.1589 310.5503 -88409.5297 -52776.5382 308.7061 -11839.2656 128.8361 453734.8506 -1.1009 3.0946 SMD 1638900 -16.4623 -5.33992 -11.0438 0 -0 11.3973 PRESSURE: 1638900 -11412.6 330.443 -170.457 330.443 -11554.8 -124.796 -156.856 -126.983 -12744.2 GPRESSURE: 1638900 791.892 117.146 -20.599 114.943 560.036 148.622 46.6951 215.377 -572.412 PRESSAVG: 1638900 636.786 -37.8622 78.0631 -37.8622 550.2 83.9752 91.9818 86.4393 -1134.45 GPRESSAVG: 1638900 638.776 -43.1672 66.6308 -41.8667 551.225 85.7959 108.626 86.7058 -1138.17 ENERGY: 1638900 6356.4950 12274.6197 5029.9514 252.1539 -113117.3118 965.0808 1.5698 0.0000 35259.2863 -52978.1550 308.9199 -88237.4413 -52784.2128 309.9319 -11903.8570 259.8385 454526.8052 17.5135 17.2753 SMD 1639000 -16.3702 -5.5958 -10.8035 0 0 -72.4361 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1639000 -11856.3 -201.012 219.036 -201.012 -11805.5 -204.037 237.057 -209.708 -12783 GPRESSURE: 1639000 736.327 52.973 134.147 -189.154 311.961 -109.967 195.543 -192.157 -656.438 PRESSAVG: 1639000 538.57 -74.849 -13.9966 -74.849 428.984 117.412 2.89929 112.357 -985.556 GPRESSAVG: 1639000 546.553 -71.6891 -15.0997 -83.2163 420.65 115.216 -7.73777 104.343 -979.161 TIMING: 1639000 CPU: 8707.09, 0.0228399/step Wall: 8707.09, 0.0228399/step, 35.6556 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1639000 6404.9629 12296.5064 5053.3689 244.4128 -113439.4976 1204.2543 1.3021 0.0000 35360.0461 -52874.6441 309.8027 -88234.6902 -52689.1613 309.7793 -12148.2557 130.6169 453840.6873 -6.0010 -3.9864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1639000 WRITING COORDINATES TO DCD FILE AT STEP 1639000 WRITING COORDINATES TO RESTART FILE AT STEP 1639000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1639000 FINISHED WRITING RESTART VELOCITIES SMD 1639100 -16.2162 -6.0059 -10.8977 0 0 -40.0663 PRESSURE: 1639100 -12148.2 -31.0052 201.907 -31.0052 -12191.7 510.41 214.455 511.118 -13211.3 GPRESSURE: 1639100 203.196 62.8669 80.2406 -56.5539 172.637 279.129 210.755 137.174 -1092.31 PRESSAVG: 1639100 552.487 -37.109 45.7788 -37.109 453.111 128.294 63.8901 126.718 -1023.5 GPRESSAVG: 1639100 548.538 -30.9505 49.4709 -37.0398 452.939 125.068 65.2743 125.981 -1024.8 ENERGY: 1639100 6444.2714 12366.3240 5080.3913 263.6436 -113334.5850 1137.6578 1.4807 0.0000 35242.1102 -52798.7060 308.7695 -88040.8162 -52621.9388 310.5946 -12517.0608 -238.8249 454818.3878 -5.9680 -7.7728 SMD 1639200 -16.1037 -6.11312 -11.3891 0 -0 130.321 PRESSURE: 1639200 -11378.6 -329.217 458.112 -329.217 -11438.9 -174.962 467.025 -179.541 -13276.2 GPRESSURE: 1639200 1024.21 -21.0942 286.64 -71.3687 803.472 10.2821 35.8484 127.456 -920.301 PRESSAVG: 1639200 635.094 -40.1516 81.362 -40.1516 429.635 88.5928 89.0835 90.7138 -1099.66 GPRESSAVG: 1639200 623.731 -48.5863 87.1309 -37.023 433.015 83.4015 73.4114 99.1511 -1100.75 ENERGY: 1639200 6323.7072 12204.0337 5039.3800 243.4297 -113243.1459 1230.1565 1.9989 0.0000 35374.3150 -52826.1247 309.9277 -88200.4398 -52638.3005 311.0744 -12031.2386 302.4593 454572.5805 -11.6441 -14.6690 LDB: ============= START OF LOAD BALANCING ============== 8719.37 LDB: ============== END OF LOAD BALANCING =============== 8719.37 SMD 1639300 -15.9943 -6.08809 -11.1922 0 -0 61.5654 PRESSURE: 1639300 -12236.5 58.527 162.091 58.527 -11732.4 146.983 176.245 144.414 -13714.1 GPRESSURE: 1639300 103.597 122.822 65.4122 146.294 114.2 70.0223 46.3348 118.633 -1891.42 PRESSAVG: 1639300 639.459 -101.607 57.12 -101.607 398.74 -11.5692 70.6665 -15.8386 -1141.31 GPRESSAVG: 1639300 652.696 -94.224 58.9747 -99.7441 396.876 -4.82484 78.8529 -15.6421 -1151.71 ENERGY: 1639300 6303.5184 12103.1617 5014.5881 258.2769 -112805.7613 827.0722 2.5870 0.0000 35288.9503 -53007.6068 309.1798 -88296.5570 -52823.1269 309.3251 -12560.9779 -557.8742 455642.8620 -34.3709 -34.0458 LDB: ============= START OF LOAD BALANCING ============== 8721.68 LDB: TIME 8721.68 LOAD: AVG 1.5019 MAX 1.54909 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22223 LDB: TIME 8721.68 LOAD: AVG 1.5019 MAX 1.54909 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22223 LDB: ============== END OF LOAD BALANCING =============== 8721.68 SMD 1639400 -15.9227 -6.28964 -11.2325 0 -0 75.2259 PRESSURE: 1639400 -10887.5 -150.068 239.524 -150.068 -11145.7 148.669 242.513 146.054 -13137.4 GPRESSURE: 1639400 1244.78 -31.7229 115.028 -17.7677 1086.55 149.801 49.868 122.346 -874.722 PRESSAVG: 1639400 653.123 -50.4081 -20.2505 -50.4081 546.91 21.4874 -10.6714 21.5568 -1239.45 GPRESSAVG: 1639400 643.382 -53.2682 -26.478 -57.1402 549.586 19.3381 8.86118 24.6576 -1227.65 ENERGY: 1639400 6321.4233 12274.9412 5064.7472 233.5573 -113528.7601 1264.1942 0.8512 0.0000 35420.0272 -52949.0185 310.3282 -88369.0457 -52762.8242 310.0480 -11723.5576 485.5392 453780.9267 -13.1380 -11.5591 SMD 1639500 -15.9218 -6.36137 -11.3629 0 -0 120.178 PRESSURE: 1639500 -11594.6 34.2526 -166.556 34.2526 -12247.6 237.643 -169.488 235.726 -13164.2 GPRESSURE: 1639500 766.665 110.429 -16.6955 288.859 258.294 30.727 -54.3653 78.5916 -1039.14 PRESSAVG: 1639500 661.089 -11.9845 -6.83458 -11.9845 571.365 53.3734 -4.56367 51.0935 -1214.12 GPRESSAVG: 1639500 669.661 -20.5953 -2.08795 -10.7167 568.937 54.2537 -9.61478 48.4351 -1218.69 ENERGY: 1639500 6305.8855 12273.0560 5025.2642 264.1317 -113236.6794 1103.3270 1.1227 0.0000 35193.0671 -53070.8251 308.3398 -88263.8922 -52890.7686 309.5719 -12335.4871 -4.7262 455085.7247 6.1125 6.6375 SMD 1639600 -15.9748 -6.09823 -11.374 0 -0 123.689 PRESSURE: 1639600 -11269.9 30.2435 -154.059 30.2435 -11721.2 72.3318 -150.365 69.2521 -13170.9 GPRESSURE: 1639600 935.112 183.861 32.2927 43.751 580.925 13.3359 113.663 -33.3679 -1128.07 PRESSAVG: 1639600 673.274 -57.7202 64.266 -57.7202 414.722 78.4167 64.1218 72.6124 -1157.06 GPRESSAVG: 1639600 666.973 -50.7718 60.0334 -61.9682 416.101 76.649 54.38 69.9367 -1155.8 ENERGY: 1639600 6349.3939 12268.2240 5082.6059 241.7028 -113491.4835 1214.7181 1.1136 0.0000 35314.3884 -53019.3368 309.4027 -88333.7252 -52839.6095 309.7763 -12053.9874 129.3238 454587.8755 -23.0203 -24.2436 SMD 1639700 -16.2718 -6.61469 -11.0036 0 0 -5.33917 PRESSURE: 1639700 -12101.4 -71.6033 176.508 -71.6033 -12005.2 -7.10308 181.299 -2.98928 -13381.1 GPRESSURE: 1639700 196.472 -18.0929 315.55 -2.40608 287.537 -16.6163 169.626 -55.3045 -1089.04 PRESSAVG: 1639700 654.067 44.8219 60.5588 44.8219 476.02 23.3056 63.4699 23.831 -1145.24 GPRESSAVG: 1639700 657.561 50.5647 65.4213 50.4774 475.457 35.9417 60.3316 25.1578 -1148.04 ENERGY: 1639700 6351.9990 12139.0189 5055.5555 252.1288 -113083.7087 1080.9473 1.7182 0.0000 35126.5131 -53075.8279 307.7567 -88202.3410 -52892.5668 309.0601 -12495.9146 -201.6784 455548.0254 -5.0512 -5.0080 SMD 1639800 -16.0832 -6.27232 -10.7136 0 0 -106.437 PRESSURE: 1639800 -11980.9 -368.514 229.994 -368.514 -11637.2 21.7771 226.181 32.8827 -13528.8 GPRESSURE: 1639800 457.686 -303.699 177.624 -186.302 546.684 15.5238 195.022 -57.8995 -1297.58 PRESSAVG: 1639800 597.44 -31.0511 22.475 -31.0511 596.138 58.4893 21.0544 65.3919 -1155.23 GPRESSAVG: 1639800 595.066 -51.0782 16.7565 -29.3736 596.368 46.7889 13.7003 69.5798 -1152.17 ENERGY: 1639800 6341.5903 12140.5227 5093.1544 274.8624 -113490.3420 1217.5603 1.1810 0.0000 35308.4197 -53113.0512 309.3504 -88421.4709 -52930.8468 308.2437 -12382.2946 -97.7372 454858.4804 12.7835 13.0896 SMD 1639900 -16.1027 -6.84333 -10.9287 0 0 -32.0614 PRESSURE: 1639900 -11628.2 -254.562 -105.38 -254.562 -11343.1 37.7502 -105.115 42.8768 -12614.1 GPRESSURE: 1639900 611.07 -211.435 -187.926 -197.471 781.553 14.0953 -0.695484 63.3019 -711.467 PRESSAVG: 1639900 562.924 -85.3471 99.7977 -85.3471 548.253 49.7883 97.655 58.2362 -1058.75 GPRESSAVG: 1639900 551.041 -80.5161 98.0911 -83.2039 553.312 47.4584 113.514 54.9664 -1060.01 ENERGY: 1639900 6338.9804 12143.7568 5004.9857 247.5092 -113185.1564 1158.9405 1.0674 0.0000 35165.1154 -53124.8011 308.0949 -88289.9165 -52939.7971 308.9572 -11861.8330 227.0521 455026.6727 17.4750 14.7805 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1640000 -16.0078 -6.73721 -11.047 0 -0 8.67933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1640000 -11343.3 -40.9477 -205.962 -40.9477 -11808.1 47.4611 -203.182 51.2829 -13283.7 GPRESSURE: 1640000 873.684 -116.568 -35.3107 66.2199 681.649 162.587 -147.002 238.075 -946.329 PRESSAVG: 1640000 565.344 -98.4853 1.63762 -98.4853 536.086 97.1436 5.89649 103.364 -1102.14 GPRESSAVG: 1640000 575.908 -95.1138 1.51613 -106.432 530.151 91.8861 -0.521329 106.47 -1100.78 TIMING: 1640000 CPU: 8730.11, 0.0230123/step Wall: 8730.11, 0.0230123/step, 35.9183 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640000 6399.9003 12113.3963 5022.7286 239.8898 -113385.8395 1188.3353 0.5213 0.0000 35257.6097 -53163.4581 308.9052 -88421.0678 -52985.5570 308.4632 -12145.0205 203.0014 454919.9565 -0.2381 1.7586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1640000 WRITING COORDINATES TO DCD FILE AT STEP 1640000 WRITING COORDINATES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART VELOCITIES SMD 1640100 -16.4144 -6.50291 -11.4231 0 -0 138.998 PRESSURE: 1640100 -11781.2 62.9919 176.472 62.9919 -11658.7 -17.8663 174.018 -10.911 -13345.2 GPRESSURE: 1640100 428.835 -88.7057 155.037 168.978 408.799 144.923 67.7265 138.113 -1350.34 PRESSAVG: 1640100 675.973 -73.2063 -71.4609 -73.2063 500.523 37.8299 -72.0786 42.0408 -1195.28 GPRESSAVG: 1640100 674.607 -71.4713 -68.0859 -69.162 507.862 47.201 -68.9041 35.9414 -1201.41 ENERGY: 1640100 6411.6104 12251.0327 5052.8796 225.7442 -112812.4053 807.0196 1.4461 0.0000 34929.8752 -53132.7975 306.0338 -88062.6727 -52950.5972 308.1473 -12261.6983 -170.9024 455947.8795 -6.2609 -6.3132 SMD 1640200 -16.1292 -6.22475 -11.2514 0 -0 79.0002 PRESSURE: 1640200 -11866 -25.5477 -493.215 -25.5477 -11689.9 298.884 -490.116 307.013 -13341.9 GPRESSURE: 1640200 520.086 -90.3649 -441.81 -243.41 276.234 13.3493 -331.642 -74.6793 -1088.26 PRESSAVG: 1640200 683.615 -153.225 51.3196 -153.225 508.339 88.5633 52.5505 97.3655 -1123.72 GPRESSAVG: 1640200 678.705 -141.461 47.9809 -157.216 508.654 87.1002 55.5271 107.771 -1119.75 ENERGY: 1640200 6310.7631 12266.5340 5112.8946 241.5074 -113236.6847 1040.2911 1.6386 0.0000 35205.7916 -53057.2643 308.4513 -88263.0559 -52865.5583 307.5949 -12299.2807 -97.3126 455283.4645 22.7440 22.5370 SMD 1640300 -16.3487 -6.77078 -11.1102 0 -0 29.6056 PRESSURE: 1640300 -11609.4 -239.696 -191.389 -239.696 -11820 -292.85 -181.868 -301.379 -13120.8 GPRESSURE: 1640300 730.602 -204.426 40.4684 -332.372 303.29 -271.317 31.9278 -8.63411 -982.931 PRESSAVG: 1640300 673.345 -27.0963 -50.7897 -27.0963 520.879 -7.91604 -46.0462 -8.59307 -1216.46 GPRESSAVG: 1640300 674.439 -35.0691 -47.6149 -20.1109 510.044 -3.30427 -47.506 -21.444 -1208.98 ENERGY: 1640300 6327.7830 12266.9419 5084.7900 223.5655 -112924.3214 940.6520 1.8160 0.0000 34981.6329 -53097.1401 306.4873 -88078.7730 -52915.6663 308.6300 -12183.3981 16.9868 454528.0461 -7.4124 -8.1666 SMD 1640400 -16.0026 -6.84217 -10.9777 0 0 -16.7815 PRESSURE: 1640400 -11805.9 36.8007 -279.04 36.8007 -11899.9 -201.493 -274.323 -216.894 -13543.3 GPRESSURE: 1640400 528.381 234.977 3.48746 137.195 465.177 -142.756 82.9858 88.4245 -1508.77 PRESSAVG: 1640400 536.198 -48.4274 47.3258 -48.4274 575.882 -84.0171 52.3423 -96.7692 -1115.3 GPRESSAVG: 1640400 544.519 -46.9118 43.9014 -45.415 579.919 -82.766 46.5691 -92.2635 -1127.74 ENERGY: 1640400 6369.6703 12175.5629 4992.4994 244.5914 -112789.5778 951.7262 2.2309 0.0000 34888.1119 -53165.1848 305.6679 -88053.2968 -52980.5480 308.2871 -12416.3705 -171.7358 455531.2512 -1.0743 -1.1013 SMD 1640500 -16.1744 -6.49961 -11.1641 0 -0 47.6171 PRESSURE: 1640500 -12138.7 -290.797 -352.216 -290.797 -11665.9 41.8158 -348.208 33.6683 -13693.6 GPRESSURE: 1640500 490.388 -47.1463 -240.491 -155.016 561.998 46.5115 -123.245 196.959 -1396.47 PRESSAVG: 1640500 636.816 45.8797 -1.98662 45.8797 487.869 -24.6029 2.56063 -38.3002 -1127.06 GPRESSAVG: 1640500 635.08 41.9099 0.357382 42.0965 494.864 -33.5771 4.31541 -32.2038 -1124.52 ENERGY: 1640500 6420.2538 12255.6466 4979.9051 260.0255 -113168.1324 1131.1464 2.1153 0.0000 34996.4311 -53122.6086 306.6170 -88119.0398 -52945.5971 308.8392 -12499.4184 -114.6940 454958.1987 -0.7899 1.8074 SMD 1640600 -16.0237 -6.53748 -10.708 0 0 -111.176 PRESSURE: 1640600 -12118.6 -158.622 -309.95 -158.622 -11319.9 -41.8452 -304.788 -48.487 -12656.8 GPRESSURE: 1640600 663.745 109.814 -116.429 50.4217 999.252 -135.889 -218.791 -138.649 -576.679 PRESSAVG: 1640600 676.111 -44.7805 -58.2488 -44.7805 529.596 5.20005 -51.2151 -0.728768 -1277.33 GPRESSAVG: 1640600 676.204 -45.4873 -65.0912 -46.9349 519.4 7.34481 -50.9071 -6.4538 -1274.2 ENERGY: 1640600 6290.3627 12230.8781 4964.0341 253.4336 -113415.4480 1175.7588 1.8186 0.0000 35379.2304 -53119.9317 309.9708 -88499.1621 -52921.8438 308.6457 -12031.7879 362.1060 454729.0010 -23.8762 -26.1976 SMD 1640700 -15.9336 -6.79828 -10.9327 0 0 -33.4507 PRESSURE: 1640700 -11815.4 -138.526 -314.838 -138.526 -11627.6 167.088 -313.538 151.406 -13708.9 GPRESSURE: 1640700 254.64 27.29 -119.729 -51.6932 507.03 111.548 10.2866 213.374 -1597.47 PRESSAVG: 1640700 669.847 -28.039 -132.661 -28.039 504.48 24.3707 -128.906 14.4216 -1100.19 GPRESSAVG: 1640700 670.373 -31.8944 -125.015 -30.9041 496.546 29.4093 -125.387 23.006 -1094.61 ENERGY: 1640700 6337.8436 12145.0395 4997.2799 254.0794 -113078.8547 1046.5977 2.0552 0.0000 35129.4695 -53166.4900 307.7826 -88295.9595 -52976.8133 309.2110 -12383.9444 -278.6002 455306.6661 24.7141 24.1013 SMD 1640800 -15.8409 -6.60381 -10.6475 0 0 -132.867 PRESSURE: 1640800 -11097.7 -230.907 -160.532 -230.907 -12134.2 170.899 -158.588 157.27 -13144.9 GPRESSURE: 1640800 957.075 64.297 -138.74 -143.625 319.361 99.6143 -174.719 122.263 -1059.93 PRESSAVG: 1640800 608.362 -26.9217 -92.3697 -26.9217 475.514 6.57562 -90.1104 -5.691 -1155.14 GPRESSAVG: 1640800 598.991 -25.7881 -99.474 -17.4354 487.801 -8.38355 -85.1942 -6.25199 -1165.98 ENERGY: 1640800 6300.3641 12166.2785 5026.2472 241.0161 -113539.1605 1271.5121 2.1985 0.0000 35342.7587 -53188.7852 309.6513 -88531.5440 -53001.1273 308.7160 -12125.5865 72.1674 454339.0859 -23.7531 -26.3969 SMD 1640900 -16.0252 -6.71684 -10.8299 0 0 -69.8459 PRESSURE: 1640900 -11375.5 -87.8304 -88.3509 -87.8304 -11465.2 -121.878 -84.1847 -144.903 -13454.6 GPRESSURE: 1640900 687.606 -200.894 -210.543 -252.794 534.517 77.3129 -94.6795 213.471 -1260.75 PRESSAVG: 1640900 602.345 -80.588 -33.3314 -80.588 626.593 -30.1578 -29.1885 -49.117 -1144.38 GPRESSAVG: 1640900 603.03 -78.4622 -29.073 -95.9465 619.682 -26.4518 -41.6812 -46.4693 -1144.5 ENERGY: 1640900 6319.9422 12178.4397 5014.6158 260.4144 -113058.1284 889.2440 1.8404 0.0000 35143.5205 -53250.1115 307.9057 -88393.6320 -53063.5620 308.2909 -12098.4304 -12.8772 454532.4129 28.1846 26.0716 SMD 1641000 -15.8535 -6.90618 -11.0177 0 0 -4.97342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1641000 -11084.2 -80.6922 -316.371 -80.6922 -11502.8 -462.479 -315.867 -484.474 -13623.6 GPRESSURE: 1641000 555.804 -146.693 -121.917 -119.563 332.98 -376.826 -62.8064 -179.62 -1493.34 PRESSAVG: 1641000 628.27 -153.113 -19.4923 -153.113 551.898 -76.0767 -19.05 -98.1819 -1132.94 GPRESSAVG: 1641000 632.75 -145.568 -13.8275 -149.817 556.318 -64.6236 -24.8682 -101.251 -1127.18 TIMING: 1641000 CPU: 8752.97, 0.0228635/step Wall: 8752.97, 0.0228635/step, 35.6798 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1641000 6472.4882 12090.3207 5024.4893 236.8276 -113351.1366 1258.8365 1.8250 0.0000 34946.1760 -53320.1732 306.1767 -88266.3492 -53135.0102 308.0672 -12070.2002 -201.5203 454986.3512 15.7429 20.6302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1641000 WRITING COORDINATES TO DCD FILE AT STEP 1641000 WRITING COORDINATES TO RESTART FILE AT STEP 1641000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1641000 FINISHED WRITING RESTART VELOCITIES SMD 1641100 -15.5846 -7.19622 -11.3514 0 -0 110.598 PRESSURE: 1641100 -11476.9 -197.563 -129.288 -197.563 -10947 -25.2834 -132.508 -39.3912 -12604.9 GPRESSURE: 1641100 551.086 -181.633 -109.054 -187.153 1176.34 -40.1652 -12.5948 -160.199 -371.22 PRESSAVG: 1641100 614.472 -138.376 -6.45382 -138.376 566.634 -93.5448 -5.50903 -114.895 -1192.18 GPRESSAVG: 1641100 615.785 -138.398 -5.82134 -134.44 570.657 -100.602 1.42469 -127.299 -1186.74 ENERGY: 1641100 6339.3288 12190.8120 5064.1115 246.2373 -113549.8702 1202.9546 1.5755 0.0000 35173.3657 -53331.4848 308.1672 -88504.8505 -53145.2686 308.1211 -11676.2452 452.0700 453573.5481 -3.6904 -0.1000 SMD 1641200 -15.5319 -7.45894 -11.1122 0 -0 27.1698 PRESSURE: 1641200 -11573.1 50.2963 -68.4754 50.2963 -11743.3 -93.5778 -71.2752 -107.894 -13290.8 GPRESSURE: 1641200 654.481 353.252 20.7044 41.374 403.529 -80.4952 -146.072 117.99 -1140.85 PRESSAVG: 1641200 611.018 -103.226 -35.5649 -103.226 455.504 94.6195 -36.0666 80.2592 -1209.16 GPRESSAVG: 1641200 613.923 -105.587 -37.4067 -95.7752 457.945 101.542 -47.233 86.0343 -1213.08 ENERGY: 1641200 6355.9152 12227.8582 4991.1655 255.0974 -113170.1019 869.7907 2.3911 0.0000 35154.5364 -53313.3474 308.0022 -88467.8838 -53126.3685 308.5813 -12202.3920 -27.6138 453871.4786 -47.5444 -47.0708 SMD 1641300 -15.7863 -7.44985 -10.9462 0 0 -30.8437 PRESSURE: 1641300 -11617.5 94.0302 423.333 94.0302 -11738.8 -26.7064 421.212 -38.8473 -13559.4 GPRESSURE: 1641300 606.175 -24.698 329.335 -0.980177 443.133 49.6387 168.107 -100.65 -1642.05 PRESSAVG: 1641300 730.367 -74.1612 -3.13031 -74.1612 407.891 59.5414 -5.58334 44.7749 -1130.41 GPRESSAVG: 1641300 733.209 -76.9582 -2.86101 -83.594 405.758 59.8271 -4.00107 46.6526 -1131.22 ENERGY: 1641300 6305.4129 12214.0997 5036.2807 226.5953 -113258.4507 1108.9279 2.0607 0.0000 34950.7915 -53414.2820 306.2171 -88365.0736 -53231.9058 307.8943 -12305.2274 -197.5803 454208.5169 2.6162 2.5825 SMD 1641400 -16.0336 -7.23447 -11.0614 0 -0 8.81667 PRESSURE: 1641400 -11871.2 -168.737 410.921 -168.737 -11811.3 98.2618 398.747 93.0516 -13476.2 GPRESSURE: 1641400 552.274 -51.5588 241.046 -126.122 468.521 93.0715 255.519 -136.774 -974.901 PRESSAVG: 1641400 551.175 31.704 84.1105 31.704 553.01 87.2369 76.4784 78.7268 -1139.28 GPRESSAVG: 1641400 545.378 27.3197 75.6823 32.8621 543.835 82.1674 84.7757 77.0697 -1131.92 ENERGY: 1641400 6372.2765 12228.6931 5031.1216 243.8987 -113634.1266 1185.4038 3.3408 0.0000 35273.1502 -53296.2420 309.0414 -88569.3922 -53110.6107 307.9878 -12386.2214 15.2981 453721.3244 -11.6982 -14.2340 SMD 1641500 -15.3919 -7.24121 -10.8864 0 0 -52.3301 PRESSURE: 1641500 -12069.9 -137.383 377.158 -137.383 -11657.8 67.915 372.039 54.0825 -13200.5 GPRESSURE: 1641500 601.958 63.5331 385.665 31.8478 795.125 95.5013 298.416 125.609 -886.337 PRESSAVG: 1641500 571.774 -71.2483 -61.3214 -71.2483 545.891 -5.43459 -70.8926 -17.043 -1227.46 GPRESSAVG: 1641500 571.477 -66.8404 -53.1979 -66.8594 554.995 1.57643 -74.0993 -11.9101 -1232.53 ENERGY: 1641500 6323.4123 12078.0681 5089.1802 261.1815 -113490.8292 1195.5757 2.5386 0.0000 35214.3899 -53326.4828 308.5266 -88540.8727 -53141.5778 308.6971 -12309.3996 170.2489 454245.7594 -36.5968 -35.3517 SMD 1641600 -14.7208 -7.20605 -11.1593 0 -0 42.1323 PRESSURE: 1641600 -11768.1 -386.025 179.337 -386.025 -12187.1 -128.264 168.147 -144.037 -14200.3 GPRESSURE: 1641600 491.41 -369.807 183.216 -143.603 15.1712 9.77523 123.522 56.9828 -1619.96 PRESSAVG: 1641600 563.216 -160.631 -30.7305 -160.631 517.316 93.3434 -37.8562 76.6718 -1029.89 GPRESSAVG: 1641600 557.293 -150.588 -25.9825 -177.939 509.779 92.3949 -25.9861 66.8643 -1031.73 ENERGY: 1641600 6447.4285 12216.5823 5037.3526 260.9451 -113372.0819 1082.9121 2.2006 0.0000 35003.5035 -53321.1573 306.6789 -88324.6608 -53142.8297 308.4058 -12718.4936 -371.1255 455640.1320 16.8802 11.7800 SMD 1641700 -14.8718 -7.47131 -11.159 0 -0 41.6708 PRESSURE: 1641700 -11766.2 -159.355 -7.7327 -159.355 -11650.8 273.933 -21.2471 268.62 -13265.3 GPRESSURE: 1641700 388.703 -282.529 37.7615 -222.781 582.753 80.2276 49.4357 265.532 -709.324 PRESSAVG: 1641700 467.553 -99.1879 19.9427 -99.1879 589.988 96.9508 3.36278 86.8669 -1062.79 GPRESSAVG: 1641700 471.148 -110.666 21.1814 -85.4941 584.254 90.7076 -2.61992 95.065 -1064.91 ENERGY: 1641700 6382.8619 12179.5452 5017.7906 242.2842 -113693.5654 1377.2723 2.1313 0.0000 35241.9638 -53249.7161 308.7682 -88491.6799 -53068.7428 308.7734 -12227.4284 87.3775 454951.8673 -1.7480 -3.1696 SMD 1641800 -15.3915 -7.61123 -11.0956 0 -0 19.3318 PRESSURE: 1641800 -11745.9 568.487 -190.203 568.487 -11634.8 -260.312 -205.188 -259.886 -12875.2 GPRESSURE: 1641800 561.73 166.867 -77.0306 198.908 607.551 -88.1815 -80.1023 -56.7144 -596.927 PRESSAVG: 1641800 554.884 -90.4249 37.7071 -90.4249 543.447 32.7434 24.6811 31.2683 -1145.64 GPRESSAVG: 1641800 547.662 -90.4921 36.1087 -84.5167 548.67 26.7759 25.3395 34.4057 -1141.69 ENERGY: 1641800 6251.1833 12079.1230 5007.4320 257.7897 -113179.5850 1022.8437 2.4309 0.0000 35252.5533 -53306.2291 308.8609 -88558.7824 -53114.4276 308.1409 -12085.2968 190.7847 454829.4401 -15.7708 -15.1183 SMD 1641900 -15.725 -7.42202 -10.7651 0 0 -95.8382 PRESSURE: 1641900 -11736.2 -216.011 261.452 -216.011 -11837.5 -50.0892 243.515 -56.2877 -13538.3 GPRESSURE: 1641900 394.795 -245.596 65.4354 -103.731 349.964 97.3495 209.83 181.864 -1332.43 PRESSAVG: 1641900 461.398 -59.5898 55.8762 -59.5898 559.189 5.54574 41.9412 2.38462 -1064.76 GPRESSAVG: 1641900 468.581 -51.5647 56.1002 -60.8235 561.746 9.45169 36.7869 -2.266 -1072.46 ENERGY: 1641900 6415.3394 12128.3730 5068.7027 241.2448 -113551.1734 1126.7119 2.9871 0.0000 35265.1845 -53302.6299 308.9716 -88567.8144 -53118.8818 307.7135 -12370.6558 -195.8888 454627.3101 -14.7258 -14.0454 SMD 1642000 -15.8796 -6.97781 -11.0295 0 0 -4.32568 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1642000 -11341.6 -174.195 58.9606 -174.195 -11531.5 63.2495 50.2034 52.0575 -13259.6 GPRESSURE: 1642000 867.168 -21.754 21.7596 11.205 647.132 113.05 -26.3272 63.7508 -1090.52 PRESSAVG: 1642000 588.195 -17.8507 108.124 -17.8507 571.434 31.2801 96.2922 20.3481 -1132 GPRESSAVG: 1642000 588.146 -17.8013 108.082 -24.45 573.605 32.374 98.918 14.0553 -1124.95 TIMING: 1642000 CPU: 8775.95, 0.0229771/step Wall: 8775.95, 0.0229771/step, 35.8506 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1642000 6335.7374 12092.2278 5074.8800 238.6407 -113672.0207 1349.2555 1.1821 0.0000 35370.3925 -53209.7047 309.8934 -88580.0972 -53021.3706 308.9526 -12044.2407 141.2594 453816.6372 9.2084 12.2677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1642000 WRITING COORDINATES TO DCD FILE AT STEP 1642000 WRITING COORDINATES TO RESTART FILE AT STEP 1642000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1642000 FINISHED WRITING RESTART VELOCITIES SMD 1642100 -15.9854 -6.9602 -11.3542 0 -0 108.099 PRESSURE: 1642100 -11814.3 -182.39 -401.417 -182.39 -11426.6 -97.8083 -408.686 -104.364 -13123.7 GPRESSURE: 1642100 409.352 -213.713 -269.25 -274.895 652.46 106.829 -109.343 37.3887 -809.737 PRESSAVG: 1642100 479.625 43.6132 -29.9336 43.6132 640.012 -19.4695 -37.5605 -28.1741 -1167.26 GPRESSAVG: 1642100 481.688 39.0773 -35.0646 48.6808 639.27 -11.3319 -36.293 -25.725 -1171.93 ENERGY: 1642100 6389.4214 12233.0584 5040.9774 240.9938 -113239.5690 996.4416 1.6723 0.0000 35083.4577 -53253.5464 307.3794 -88337.0041 -53075.6354 308.6716 -12121.5361 84.0250 455228.8494 -15.8734 -16.9897 SMD 1642200 -16.0713 -6.77537 -11.1693 0 -0 43.5262 PRESSURE: 1642200 -11927.6 -152.611 -265.062 -152.611 -11577.6 -520.074 -266.512 -533.974 -13239.8 GPRESSURE: 1642200 416.389 -161.161 39.4804 -167.007 551.748 -68.257 18.0884 -286.031 -1079.86 PRESSAVG: 1642200 541.001 16.0435 -47.867 16.0435 644.18 -40.7799 -51.1345 -50.0493 -1186.44 GPRESSAVG: 1642200 547.546 17.2741 -49.1735 8.74531 640.627 -50.6219 -44.4216 -47.7517 -1185.73 ENERGY: 1642200 6310.2140 12261.8845 5038.1447 241.1355 -113546.4256 1239.6923 2.4048 0.0000 35162.0115 -53290.9381 308.0677 -88452.9496 -53103.1164 309.1505 -12248.3188 -37.2413 455620.4233 -0.4196 0.8146 SMD 1642300 -16.0542 -7.0249 -11.2575 0 -0 73.8203 PRESSURE: 1642300 -11847.9 -146.373 7.22186 -146.373 -12222.2 -347.3 5.66694 -363.577 -13300.3 GPRESSURE: 1642300 537.065 -198.253 125.254 -257.942 376.649 -117.343 145.031 -294.966 -1134.99 PRESSAVG: 1642300 569.34 -57.6995 -31.8563 -57.6995 521.357 -30.4116 -35.7106 -47.0165 -1145.34 GPRESSAVG: 1642300 564.007 -67.2293 -31.1415 -63.7381 517.402 -20.9101 -37.0313 -43.8426 -1137.56 ENERGY: 1642300 6384.0034 12144.6739 5098.7966 238.7112 -113623.8176 1222.0854 3.2014 0.0000 35183.6426 -53348.7030 308.2572 -88532.3456 -53159.4940 308.6679 -12456.8212 -73.7602 455543.5970 -18.2158 -18.7160 SMD 1642400 -15.9213 -7.51235 -10.8498 0 0 -68.167 PRESSURE: 1642400 -11910.7 411.621 87.2518 411.621 -12076 -337.238 89.7788 -353.578 -13112.8 GPRESSURE: 1642400 438.592 375.497 -135.059 174.612 732.263 -257.724 40.6189 -288.975 -726.3 PRESSAVG: 1642400 696.154 25.9474 -28.8327 25.9474 474.224 33.0611 -25.8812 14.6102 -1060.5 GPRESSAVG: 1642400 699.569 30.1172 -29.5983 33.0393 480.661 29.4669 -27.8086 15.7021 -1064.4 ENERGY: 1642400 6450.1506 12114.7866 4937.4000 241.5655 -113624.7368 1392.2078 4.2529 0.0000 35064.1831 -53420.1903 307.2106 -88484.3734 -53231.1277 307.7996 -12366.5119 148.1848 456699.9290 36.6277 38.6111 SMD 1642500 -15.6503 -7.65176 -10.7075 0 0 -117.931 PRESSURE: 1642500 -11553.5 70.2278 335.958 70.2277 -12130.2 -357.565 334.599 -378.238 -13004.4 GPRESSURE: 1642500 763.533 146.246 -34.5664 58.8796 281.849 -176.5 13.3208 -183.778 -926.654 PRESSAVG: 1642500 563.005 68.4631 14.2969 68.4631 513.534 -4.97615 16.6744 -25.9336 -1026.69 GPRESSAVG: 1642500 565.81 73.2073 14.9085 64.9366 517.508 -13.1773 17.6783 -26.6585 -1030.81 ENERGY: 1642500 6382.0105 12159.9836 5043.1404 248.2785 -113345.4099 1239.1547 3.8910 0.0000 34786.4502 -53482.5011 304.7772 -88268.9513 -53311.3285 307.3317 -12229.3586 39.5759 457218.9354 16.6154 17.5015 SMD 1642600 -15.3008 -7.13359 -11.0892 0 -0 14.3085 PRESSURE: 1642600 -11372.5 -23.3348 -81.0041 -23.3348 -11488.4 -366.462 -88.1589 -378.473 -12647.1 GPRESSURE: 1642600 954.642 -74.6663 -64.9899 230.628 831.277 -120.443 -55.0629 -86.5989 -436.497 PRESSAVG: 1642600 515.103 9.06143 116.613 9.06143 376.564 -85.1539 114.638 -99.4912 -989.651 GPRESSAVG: 1642600 506.491 -0.138144 120.085 19.418 364.222 -77.3974 120.855 -97.5295 -985.391 ENERGY: 1642600 6371.6946 12173.8201 4961.3210 244.9590 -113509.0584 1307.9477 1.5559 0.0000 34981.7399 -53466.0204 306.4882 -88447.7602 -53281.1472 306.4804 -11836.0014 449.8072 455786.0330 -32.6611 -38.2260 SMD 1642700 -15.3173 -6.8529 -10.9904 0 0 -20.3556 PRESSURE: 1642700 -12984.2 -181.882 66.971 -181.882 -12226.9 -240.373 61.3935 -248.532 -12860.5 GPRESSURE: 1642700 -156.505 -122.421 60.0894 -94.6663 195.142 -74.765 11.8419 -66.6971 -1152.94 PRESSAVG: 1642700 527.098 -31.1505 120.175 -31.1505 504.354 -40.3018 113.36 -49.5462 -978.8 GPRESSAVG: 1642700 535.517 -16.9891 117.961 -28.2739 507.078 -39.3042 115.682 -54.4901 -976.464 ENERGY: 1642700 6424.2126 12163.8592 5060.6916 248.4950 -113299.5042 983.6523 0.7203 0.0000 34958.1885 -53459.6846 306.2819 -88417.8731 -53273.4979 307.5935 -12690.5039 -371.4353 455015.6436 17.5504 22.0436 SMD 1642800 -15.5373 -6.41449 -11.0108 0 0 -13.63 PRESSURE: 1642800 -11973.9 127.865 489.273 127.865 -11826.8 -292.654 486.875 -293.944 -13705.5 GPRESSURE: 1642800 323.385 72.6664 230.005 64.8888 264.51 -209.719 224.341 -150.593 -1489.42 PRESSAVG: 1642800 519.483 -92.4735 55.8835 -92.4735 335.539 -118.043 52.8929 -125.356 -918.682 GPRESSAVG: 1642800 511.845 -104.085 47.496 -87.7592 340.361 -120.333 42.0865 -120.984 -919.648 ENERGY: 1642800 6363.7947 12089.3650 4970.1217 265.1883 -113268.2668 1077.7812 1.0435 0.0000 35091.2921 -53409.6802 307.4481 -88500.9723 -53229.1919 307.0620 -12502.0421 -300.5087 454799.8072 -21.2200 -22.4810 SMD 1642900 -15.9524 -6.34023 -11.5623 0 -0 177.629 PRESSURE: 1642900 -11992.1 310.243 239.187 310.243 -11770.9 -218.78 239.619 -222.69 -13087.4 GPRESSURE: 1642900 403.644 133.749 245.695 139.23 369.447 -43.4745 129.885 -81.362 -819.048 PRESSAVG: 1642900 557.203 8.4815 98.0178 8.4815 443.554 -103.438 97.6008 -104.437 -906.475 GPRESSAVG: 1642900 550.153 14.7117 97.9239 -5.90134 441.334 -102.145 98.239 -92.9301 -912.449 ENERGY: 1642900 6355.3375 12043.2846 5017.1955 246.2753 -113229.4079 1083.6568 1.2516 0.0000 35112.8945 -53369.5121 307.6373 -88482.4065 -53187.0152 307.8918 -12283.4707 -15.3192 455143.8897 31.4272 26.3463 SMD 1643000 -15.9773 -5.90196 -11.3189 0 -0 92.7242 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1643000 -11611.7 261.442 -50.9464 261.442 -12093.4 199.994 -48.0843 191.223 -13022.2 GPRESSURE: 1643000 605.105 168.892 -1.88226 -21.1615 98.6856 256.17 96.1247 152.718 -732.561 PRESSAVG: 1643000 606.334 19.5425 127.331 19.5425 498.058 46.4743 128.505 39.8537 -1086.75 GPRESSAVG: 1643000 613.004 23.9531 132.166 21.3634 503.243 49.8796 143.025 15.5886 -1083.08 TIMING: 1643000 CPU: 8798.87, 0.0229194/step Wall: 8798.87, 0.0229194/step, 35.7543 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1643000 6351.8475 12079.7681 4999.6917 250.5498 -113446.8792 1251.8783 0.8924 0.0000 35118.8168 -53393.4345 307.6892 -88512.2514 -53207.0496 307.3610 -12242.4297 -9.5899 456047.9208 5.8811 11.0553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1643000 WRITING COORDINATES TO DCD FILE AT STEP 1643000 WRITING COORDINATES TO RESTART FILE AT STEP 1643000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1643000 FINISHED WRITING RESTART VELOCITIES SMD 1643100 -16.299 -6.27066 -11.5359 0 -0 167.742 PRESSURE: 1643100 -11094.3 26.9084 43.3808 26.9084 -11880.9 478.778 42.8237 471.094 -12945 GPRESSURE: 1643100 974.007 -2.4668 195.888 70.1197 526.346 182.315 47.5203 242.429 -940.132 PRESSAVG: 1643100 494.641 -8.27491 64.864 -8.27491 378.593 67.8666 67.5419 56.3751 -970.699 GPRESSAVG: 1643100 487.834 -10.5526 54.0214 -2.13271 389.543 60.3566 55.8245 54.1602 -977.165 ENERGY: 1643100 6298.4237 12141.5524 4976.2072 247.9399 -113610.7936 1241.9770 0.8586 0.0000 35279.5974 -53424.2373 309.0979 -88703.8347 -53232.4917 308.0662 -11973.3864 186.7405 455299.7812 -32.4882 -33.2627 SMD 1643200 -15.9989 -5.98627 -11.1713 0 -0 40.7619 PRESSURE: 1643200 -12460 148.433 49.8689 148.433 -12040 311.913 51.7052 300.552 -13091.6 GPRESSURE: 1643200 40.3413 -53.1972 337.989 334.031 7.01891 100.202 124.753 213.481 -1348.16 PRESSAVG: 1643200 476.495 71.4838 40.2313 71.4838 434.937 157.82 41.6751 150.739 -980.214 GPRESSAVG: 1643200 481.199 66.5335 43.5802 66.1287 422.953 151.875 34.5363 159.427 -975.829 ENERGY: 1643200 6348.7350 12245.7773 5026.0116 246.3832 -113186.9485 1021.5765 0.4926 0.0000 34793.8590 -53504.1132 304.8422 -88297.9723 -53317.1788 307.4581 -12530.5595 -433.6012 455947.5110 -22.9274 -23.8925 LDB: ============= START OF LOAD BALANCING ============== 8811.15 LDB: ============== END OF LOAD BALANCING =============== 8811.15 SMD 1643300 -16.1467 -6.20211 -11.4553 0 -0 139.077 PRESSURE: 1643300 -11798.6 228.301 -163.997 228.301 -11650.2 215.59 -161.514 196.85 -12792.6 GPRESSURE: 1643300 301.866 181.306 130.982 127.479 787.226 -145.536 -35.5666 154.269 -694.808 PRESSAVG: 1643300 464.042 2.14921 122.538 2.14921 461.84 176.851 124.909 163.51 -943.857 GPRESSAVG: 1643300 468.686 -5.7007 132.335 15.2777 454.649 187.306 122.88 170.961 -940.107 ENERGY: 1643300 6307.6563 12104.8921 4978.9684 249.7204 -113480.1464 1174.9337 1.0551 0.0000 35233.0874 -53429.8331 308.6904 -88662.9204 -53248.3529 307.5009 -12080.4580 131.4280 454532.2422 -5.9913 -5.5908 LDB: ============= START OF LOAD BALANCING ============== 8813.46 LDB: TIME 8813.46 LOAD: AVG 1.50469 MAX 1.54834 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22393 LDB: TIME 8813.46 LOAD: AVG 1.50469 MAX 1.54834 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22393 LDB: ============== END OF LOAD BALANCING =============== 8813.46 SMD 1643400 -16.2379 -6.33816 -11.1478 0 -0 31.8856 PRESSURE: 1643400 -11214.8 -150.66 42.72 -150.66 -11420.2 398.985 47.396 379.057 -12949 GPRESSURE: 1643400 755.918 189.57 38.5013 115.652 640.262 277.722 140.7 295.113 -961.685 PRESSAVG: 1643400 511.958 5.41222 172.876 5.41222 520.963 83.9923 176.098 65.1294 -987.417 GPRESSAVG: 1643400 508.67 12.5605 170.313 0.864723 530.909 70.6175 184.641 59.3781 -985.431 ENERGY: 1643400 6270.0999 12185.0725 5017.4892 242.1319 -113053.0104 944.3862 1.5265 0.0000 34968.1621 -53424.1421 306.3693 -88392.3042 -53234.3102 307.6925 -11861.3580 144.8317 454690.9544 15.1678 18.0495 SMD 1643500 -16.0837 -6.43839 -11.1055 0 -0 16.8609 PRESSURE: 1643500 -12171.6 -29.3777 257.843 -29.3777 -12268.7 522.701 263.574 497.691 -13441.2 GPRESSURE: 1643500 75.8452 -137.159 296.291 -130.885 -245.973 471.495 218.979 284.474 -1458.24 PRESSAVG: 1643500 524.774 -98.8056 164.848 -98.8056 450.506 151.103 170.411 129.349 -922.604 GPRESSAVG: 1643500 527.367 -98.5746 159.961 -106.665 447.182 157.978 156.445 138.327 -927.438 ENERGY: 1643500 6383.5238 12268.3984 5016.1286 260.1477 -113246.3876 965.2345 2.0417 0.0000 34951.5277 -53399.3853 306.2235 -88350.9130 -53212.7885 308.2238 -12627.1468 -542.7887 455247.3596 17.5587 15.7036 SMD 1643600 -15.283 -6.55195 -10.9612 0 0 -33.6335 PRESSURE: 1643600 -11809.5 -402.444 276.648 -402.444 -11539.7 72.8185 283.206 42.322 -13570.2 GPRESSURE: 1643600 506.373 -263.966 50.6881 -307.836 683.128 186.222 102.596 248.459 -1553.52 PRESSAVG: 1643600 494.806 -151.852 165.921 -151.852 636.75 129.457 173.759 101.873 -1129.72 GPRESSAVG: 1643600 501.349 -155.22 166.567 -149.864 637.906 121.918 176.576 90.1763 -1127.53 ENERGY: 1643600 6362.0338 12115.9912 5037.7948 243.6146 -113102.5075 892.9928 2.4959 0.0000 35051.5055 -53396.0788 307.0995 -88447.5843 -53207.9025 307.4878 -12306.4756 -121.3391 455678.8825 0.6113 3.9097 SMD 1643700 -15.1536 -6.73509 -11.1375 0 -0 27.2579 PRESSURE: 1643700 -11952.4 -308.185 171.651 -308.185 -12024.8 -38.7318 180.418 -62.554 -13141 GPRESSURE: 1643700 372.178 -96.1013 142.18 -237.957 252.48 69.1723 204.798 -10.7031 -1204.25 PRESSAVG: 1643700 598.59 -198.76 145.383 -198.76 552.201 -61.5264 151.138 -89.3827 -1093.2 GPRESSAVG: 1643700 596.199 -186.629 139.885 -208.894 545.722 -46.8305 149.668 -86.6657 -1090.81 ENERGY: 1643700 6311.3494 12262.4817 4980.7871 255.4355 -113463.5240 1070.2551 1.6870 0.0000 35071.8641 -53509.6641 307.2779 -88581.5282 -53323.3120 307.3105 -12372.7409 -193.1969 455212.9455 19.1983 17.0355 SMD 1643800 -15.9828 -6.76005 -10.8586 0 0 -69.9509 PRESSURE: 1643800 -11577.4 -139.691 400.815 -139.691 -11599.5 -55.8273 416.915 -82.763 -12996.9 GPRESSURE: 1643800 701.894 -291.885 255.031 -116.35 653.69 108.336 330.87 -67.991 -778.309 PRESSAVG: 1643800 507.316 -85.9716 40.4349 -85.9716 480.57 50.6981 53.598 26.78 -1117.66 GPRESSAVG: 1643800 510.347 -91.2453 42.2934 -75.3899 483.908 58.6854 70.2688 18.2338 -1113.46 ENERGY: 1643800 6364.1305 12174.1556 4989.7469 246.7403 -113617.0010 1149.4374 2.4883 0.0000 35170.0021 -53520.2999 308.1377 -88690.3020 -53340.3218 307.4470 -12057.9143 192.4252 454542.3960 -43.2593 -39.7360 SMD 1643900 -15.6379 -6.83083 -11.2404 0 -0 62.3291 PRESSURE: 1643900 -12519.7 -84.4687 184.656 -84.4687 -11984.1 27.2112 194.028 4.76864 -13689.3 GPRESSURE: 1643900 142.385 -275.709 239.664 39.6687 77.5638 143.852 167.292 24.2743 -1508.16 PRESSAVG: 1643900 592.132 -56.6096 77.2529 -56.6096 601.638 -42.077 89.8414 -69.4939 -1146.7 GPRESSAVG: 1643900 588.813 -49.7038 87.775 -70.912 606.103 -58.0938 76.9898 -60.4833 -1144.17 ENERGY: 1643900 6352.4552 12205.3639 5047.9966 235.9818 -113373.5093 985.1835 1.9939 0.0000 35009.6851 -53534.8492 306.7331 -88544.5343 -53355.3176 306.6533 -12731.0138 -429.4042 455817.0695 15.6907 16.9156 SMD 1644000 -15.8869 -6.95119 -11.1343 0 -0 25.1079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1644000 -11848.4 74.284 -1.33804 74.284 -11789.3 253.409 5.4485 233.493 -13258.1 GPRESSURE: 1644000 558.062 -258.308 -131.609 -28.7487 514.055 129.783 -129.608 119.894 -1274.63 PRESSAVG: 1644000 602.423 58.0604 60.9556 58.0604 570.904 45.0255 68.7077 25.0734 -1194.75 GPRESSAVG: 1644000 597.35 47.1853 60.819 65.9122 571.751 42.3321 74.9725 32.5835 -1198.79 TIMING: 1644000 CPU: 8821.91, 0.0230441/step Wall: 8821.91, 0.0230441/step, 35.9423 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1644000 6420.4591 12253.6976 5004.0996 235.3667 -113413.3083 939.7892 1.3708 0.0000 35131.9680 -53426.5571 307.8045 -88558.5251 -53249.3691 307.7530 -12298.5907 -67.5056 454007.2895 -7.1424 -9.8949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1644000 WRITING COORDINATES TO DCD FILE AT STEP 1644000 WRITING COORDINATES TO RESTART FILE AT STEP 1644000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1644000 FINISHED WRITING RESTART VELOCITIES SMD 1644100 -15.9497 -6.89345 -11.2345 0 -0 59.5935 PRESSURE: 1644100 -11426.3 152.557 -64.9049 152.557 -11742.9 62.2973 -59.4775 44.0383 -13088.6 GPRESSURE: 1644100 926.984 39.9291 -43.3706 189.756 572.656 -45.5271 -31.8068 -29.317 -827.015 PRESSAVG: 1644100 659.114 -75.9762 89.6442 -75.9762 545.507 79.2971 94.9432 60.237 -1156.45 GPRESSAVG: 1644100 659.669 -62.8972 89.7557 -79.0768 540.158 90.1529 97.5669 57.5378 -1152.95 ENERGY: 1644100 6372.9462 12258.1786 5052.4115 239.9178 -113398.2434 1042.6267 0.9644 0.0000 34980.8492 -53450.3491 306.4804 -88431.1983 -53264.2092 308.9929 -12085.9481 224.2083 454392.4194 16.0559 15.6261 SMD 1644200 -16.2452 -6.83545 -11.1259 0 -0 21.5087 PRESSURE: 1644200 -11553.9 268.049 -95.6126 268.049 -12076.6 97.315 -84.726 92.8783 -13796.1 GPRESSURE: 1644200 807.575 35.0871 145.921 177.484 471.694 91.6979 93.2285 -52.7216 -1482.78 PRESSAVG: 1644200 777.97 41.5967 112.673 41.5967 434.183 2.54791 123.6 -7.53428 -1237.1 GPRESSAVG: 1644200 777.551 34.0517 117.26 56.8999 443.999 -5.78125 114.603 -3.54846 -1241.3 ENERGY: 1644200 6287.2120 12257.0418 5045.9899 263.9106 -113449.1659 1188.0058 1.2553 0.0000 35057.4899 -53348.2606 307.1519 -88405.7505 -53161.6254 307.8541 -12475.5231 -67.8363 453773.3779 -8.3147 -6.5842 SMD 1644300 -16.1002 -6.7462 -11.1134 0 -0 16.823 PRESSURE: 1644300 -11229.4 358.637 -313.726 358.637 -12233.1 88.9175 -313.504 85.1805 -13597.7 GPRESSURE: 1644300 799.157 104.261 -64.7359 26.1146 218.931 -51.0127 -136.391 32.7159 -1202.69 PRESSAVG: 1644300 747.056 1.35221 114.723 1.35221 514.8 187.066 118.6 181.757 -1250.42 GPRESSAVG: 1644300 745.404 -1.26922 104.028 -2.82303 506.488 190.605 128.88 176.186 -1251.92 ENERGY: 1644300 6393.7018 12218.0773 5035.5523 255.8268 -113446.5925 1128.8149 0.8758 0.0000 35151.1510 -53262.5926 307.9725 -88413.7437 -53083.4440 308.8781 -12353.4151 -61.5342 453823.8821 3.8127 -0.0109 SMD 1644400 -16.3358 -6.3678 -11.2148 0 -0 51.681 PRESSURE: 1644400 -11102.6 -77.0534 244.224 -77.0534 -11258.3 -86.3143 254.322 -91.271 -13961 GPRESSURE: 1644400 1142.35 12.0931 95.892 34.7601 935.037 -64.7894 138.464 80.5188 -1357.32 PRESSAVG: 1644400 715.468 43.5086 50.8629 43.5086 514.849 181.552 56.8627 176.898 -1222.76 GPRESSAVG: 1644400 713.995 45.8836 51.8102 39.5003 515.6 189.405 48.4733 172.682 -1223.6 ENERGY: 1644400 6371.1314 12280.4957 4962.1825 217.4787 -113485.4467 1214.9229 2.6791 0.0000 35155.5506 -53281.0059 308.0111 -88436.5566 -53101.0421 308.8308 -12107.3054 240.0197 453812.2782 2.5179 1.9983 SMD 1644500 -16.348 -6.00318 -11.2025 0 -0 47.0705 PRESSURE: 1644500 -11508.4 -363.953 240.114 -363.953 -11971 117.33 250.404 111.655 -13837 GPRESSURE: 1644500 859.454 -164.91 256.191 -129.49 461.083 116.795 243.45 35.2168 -1768.48 PRESSAVG: 1644500 741.013 -50.5513 8.88718 -50.5513 492.005 87.7976 18.216 83.0572 -1251.36 GPRESSAVG: 1644500 744.626 -50.2625 14.2091 -47.1779 495.351 74.1462 15.7031 89.987 -1251.8 ENERGY: 1644500 6402.7165 12252.6878 5019.2252 250.4005 -113476.0378 1039.7994 3.8643 0.0000 35117.1332 -53390.2109 307.6745 -88507.3441 -53208.5685 308.5486 -12438.8119 -149.3148 454005.0839 -6.1150 -3.9401 SMD 1644600 -16.1076 -5.78216 -11.1684 0 -0 34.8949 PRESSURE: 1644600 -11113.2 87.3889 -102.544 87.3889 -12015.8 372.88 -95.7514 365.691 -13759.7 GPRESSURE: 1644600 789.57 70.3889 12.2331 173.575 318.647 160.021 -14.5279 288.782 -1427.77 PRESSAVG: 1644600 722.598 -58.4395 113.562 -58.4395 431.766 140.989 121.536 135.425 -1179.3 GPRESSAVG: 1644600 722.431 -74.1147 106.032 -54.4385 428.628 144.773 137.028 127.859 -1180.35 ENERGY: 1644600 6354.8247 12302.1758 5034.9948 238.3736 -113330.6190 961.6391 3.4438 0.0000 34998.6892 -53436.4780 306.6367 -88435.1672 -53254.7837 307.5849 -12296.2191 -106.5189 453326.1169 -8.3131 -9.7626 SMD 1644700 -16.4764 -6.0954 -11.2685 0 -0 69.3181 PRESSURE: 1644700 -11385.3 -106.09 -78.9201 -106.09 -11929.3 124.279 -75.3649 121.243 -14134.1 GPRESSURE: 1644700 585.073 -5.47731 31.4305 119.328 424.192 144.661 11.3372 220.42 -1755.52 PRESSAVG: 1644700 831.657 -38.5795 46.8025 -38.5795 532.976 64.3349 50.8079 58.4061 -1309.2 GPRESSAVG: 1644700 835.623 -39.6424 46.062 -47.2054 530.645 64.6334 40.7766 56.9911 -1308.43 ENERGY: 1644700 6300.6685 12334.9307 5037.1693 237.4324 -113538.2864 1103.0222 1.8131 0.0000 35099.9821 -53423.2682 307.5242 -88523.2502 -53238.3678 308.5591 -12482.9163 -248.7516 453247.8916 18.4784 19.2776 SMD 1644800 -16.2858 -5.88627 -10.9963 0 0 -25.6056 PRESSURE: 1644800 -11532 237.638 2.99814 237.638 -11968.6 80.5995 15.7687 77.0594 -13203.4 GPRESSURE: 1644800 487.796 140.228 61.0217 270.029 515.632 98.0986 8.14496 23.1398 -1010.81 PRESSAVG: 1644800 760.749 35.8973 20.003 35.8973 532.86 63.9134 27.4087 59.506 -1271.5 GPRESSAVG: 1644800 765.535 47.2206 17.0636 25.675 538.243 58.0538 25.8327 74.5473 -1273.62 ENERGY: 1644800 6373.3388 12194.2785 5055.4146 230.0694 -113301.6607 1015.8085 2.3319 0.0000 34954.6278 -53475.7913 306.2507 -88430.4191 -53296.2815 307.8401 -12234.6737 -2.4605 453400.7581 7.3703 10.0511 SMD 1644900 -16.2459 -6.16867 -10.9883 0 0 -28.7138 PRESSURE: 1644900 -11658.2 36.5324 210.807 36.5324 -11379.5 355.065 228.928 349.337 -13254.5 GPRESSURE: 1644900 764.905 19.7457 7.36966 -13.5993 891.551 351.369 208.826 88.1348 -1265.5 PRESSAVG: 1644900 649.106 19.3422 50.3501 19.3422 618.251 -0.78281 65.3053 -4.43426 -1292.57 GPRESSAVG: 1644900 651.769 18.5592 53.6332 30.2091 618.113 10.8992 67.3934 -17.754 -1299.25 ENERGY: 1644900 6414.6644 12246.9430 5052.9792 243.5782 -113546.7707 1060.5876 2.8184 0.0000 35036.1782 -53489.0217 306.9652 -88525.1999 -53303.7701 307.5866 -12097.3837 130.3197 453362.1846 -8.4046 -9.7892 SMD 1645000 -16.0279 -6.36248 -10.9026 0 0 -58.8526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1645000 -11624.1 -27.55 170.81 -27.55 -11602 55.9955 185.191 38.8928 -13720.7 GPRESSURE: 1645000 432.242 -89.7288 -54.7409 -130.417 373.325 -95.5394 -21.087 167.657 -1718.11 PRESSAVG: 1645000 657.261 -56.5727 108.278 -56.5727 569.622 91.237 128.035 79.0208 -1242.74 GPRESSAVG: 1645000 646.742 -61.5123 110.323 -56.1747 568.776 88.6576 130.706 84.847 -1237.01 TIMING: 1645000 CPU: 8844.86, 0.022948/step Wall: 8844.86, 0.022948/step, 35.7862 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1645000 6419.9609 12277.3568 5037.4410 247.9762 -113445.3081 1007.5782 2.8850 0.0000 34966.2304 -53485.8796 306.3524 -88452.1100 -53305.2392 308.1126 -12315.6090 -304.1821 454626.1104 -5.2867 -7.1633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1645000 WRITING COORDINATES TO DCD FILE AT STEP 1645000 WRITING COORDINATES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART VELOCITIES SMD 1645100 -16.0568 -7.33535 -10.8151 0 0 -89.6025 PRESSURE: 1645100 -11238 302.088 4.17527 302.088 -11688.5 -130.164 10.0887 -148.883 -13243.3 GPRESSURE: 1645100 894.034 -59.9668 -111.703 80.5937 203.338 -167.91 -136.505 -95.9439 -1358.57 PRESSAVG: 1645100 746.249 31.526 78.8774 31.526 491.796 -0.829504 88.0018 -24.1056 -1255.91 GPRESSAVG: 1645100 746.638 41.4127 82.5582 26.7737 502.589 2.18026 89.7704 -19.6961 -1253.66 ENERGY: 1645100 6364.3199 12203.8542 5002.4695 255.1565 -113559.1386 1101.6189 1.2182 0.0000 35169.6450 -53460.8565 308.1346 -88630.5014 -53277.4784 307.2744 -12056.5723 -87.0665 454400.5788 -5.9565 -1.4770 SMD 1645200 -16.0034 -7.38856 -11.2276 0 -0 53.3579 PRESSURE: 1645200 -12121.1 279.923 -115.556 279.923 -11883 86.6411 -105.952 70.1581 -13644.5 GPRESSURE: 1645200 252.397 303.523 -79.9406 200.133 532.614 53.9048 -236.181 129.567 -1318.25 PRESSAVG: 1645200 604.745 -83.908 85.9058 -83.908 593.716 21.8302 94.0433 3.41242 -1245.43 GPRESSAVG: 1645200 610.134 -90.831 90.3332 -80.6298 592.837 16.7883 86.9609 8.28638 -1244.5 ENERGY: 1645200 6434.7363 12257.2677 5003.5277 272.0943 -113516.6704 983.5144 1.4415 0.0000 35162.4290 -53401.6594 308.0713 -88564.0884 -53218.1047 308.2437 -12549.5557 -177.7478 454124.7899 -15.6555 -13.8445 SMD 1645300 -16.2988 -7.63437 -11.2362 0 -0 56.008 PRESSURE: 1645300 -12000.6 -184.528 558.726 -184.528 -11878.9 344.855 566.732 329.827 -12643.5 GPRESSURE: 1645300 771.005 45.1733 211.976 34.694 674.672 230.885 131.214 358.76 -455.796 PRESSAVG: 1645300 643.199 -84.0333 135.92 -84.0333 530.989 20.7681 143.907 6.7947 -1198.58 GPRESSAVG: 1645300 633.632 -70.7891 125.984 -74.7886 527.934 21.6816 140.448 -4.16736 -1193.24 ENERGY: 1645300 6393.8053 12189.9256 5031.1589 243.7259 -113752.1352 1373.9820 1.7309 0.0000 35220.1411 -53297.6654 308.5770 -88517.8065 -53114.4666 308.7207 -12174.3537 329.9604 453163.4623 -8.1301 -10.5580 SMD 1645400 -15.825 -7.09459 -10.8906 0 0 -64.3948 PRESSURE: 1645400 -11702.8 -139.985 293.773 -139.985 -11405.9 -138.126 302.708 -158.584 -13039.9 GPRESSURE: 1645400 814.456 108.195 134.338 -65.4512 1052.81 -152.363 183.932 9.83357 -911.304 PRESSAVG: 1645400 488.477 6.61289 139.579 6.61289 471.757 10.9374 148.226 -7.69575 -1020.39 GPRESSAVG: 1645400 493.306 2.57273 142.485 -2.83221 467.415 14.7408 154.415 2.40002 -1028.81 ENERGY: 1645400 6351.1538 12233.3347 5069.0555 236.1835 -113681.7701 1257.2691 1.8716 0.0000 35157.6117 -53375.2902 308.0291 -88532.9019 -53197.0403 308.8398 -12049.5302 318.6544 452409.6853 -20.0531 -22.6968 SMD 1645500 -16.0218 -6.46702 -11.174 0 -0 33.7018 PRESSURE: 1645500 -12137.6 28.9988 239.38 28.9988 -11882.7 68.3158 249.928 60.5282 -13937.1 GPRESSURE: 1645500 149.671 102.702 201.954 78.5548 212.662 140.163 257.189 62.0622 -1601.83 PRESSAVG: 1645500 700.036 -56.3829 126.657 -56.3829 551.599 34.0102 137.031 19.8041 -1178.9 GPRESSAVG: 1645500 695.953 -58.659 129.627 -58.2003 554.335 36.267 145.877 16.3926 -1181.55 ENERGY: 1645500 6377.4170 12372.1516 5068.1998 273.8385 -113582.7303 1204.0570 1.3240 0.0000 34946.7984 -53338.9439 306.1821 -88285.7424 -53160.5240 308.3311 -12652.4754 -413.1665 453645.9603 24.2433 22.9119 SMD 1645600 -16.2851 -6.6786 -11.3614 0 -0 98.4373 PRESSURE: 1645600 -11660.7 -529.829 -59.648 -529.829 -11745.7 16.3892 -52.0188 1.12874 -13347.5 GPRESSURE: 1645600 400.049 -389.246 51.3832 -152.777 554.407 197.918 -21.4817 28.1505 -771.944 PRESSAVG: 1645600 697.841 -188.907 137.621 -188.907 546.017 17.9638 146.443 7.6292 -1162.61 GPRESSAVG: 1645600 690.849 -178.3 128.444 -189.201 543.65 8.07405 145.497 -3.12447 -1145.47 ENERGY: 1645600 6400.9971 12321.7265 5006.2681 265.8676 -113790.1387 1344.9539 1.5769 0.0000 35152.8296 -53295.9191 307.9872 -88448.7487 -53116.3182 308.7386 -12251.2928 60.8371 453409.2268 27.0829 29.6752 SMD 1645700 -15.9442 -6.61391 -11.2448 0 -0 57.6063 PRESSURE: 1645700 -11665.4 -324.785 -30.6531 -324.785 -12376.8 -426.802 -19.2373 -438.16 -13942.2 GPRESSURE: 1645700 485.356 -44.6548 -0.637659 -211.058 195.135 -268.998 230.167 -358.464 -1527.36 PRESSAVG: 1645700 506.58 -56.3926 76.7355 -56.3926 555.051 -33.4961 88.1161 -47.6175 -992.693 GPRESSAVG: 1645700 512.555 -68.3323 86.9665 -50.1993 557.163 -35.8224 81.1975 -28.5646 -1002.69 ENERGY: 1645700 6460.5448 12216.3026 4980.9495 246.5475 -113369.3986 1048.9611 1.7508 0.0000 35139.2456 -53275.0967 307.8682 -88414.3422 -53092.2368 309.4498 -12661.4926 -282.2911 453886.0348 22.9794 22.3443 SMD 1645800 -16.021 -7.05815 -11.1742 0 -0 32.7362 PRESSURE: 1645800 -11687.6 28.8717 274.498 28.8717 -12159.3 -199.271 292.392 -214.499 -13266.2 GPRESSURE: 1645800 490.216 71.5075 181.849 113.728 368.624 -270.172 316.659 -50.4298 -1012.21 PRESSAVG: 1645800 644.047 -79.4179 74.2656 -79.4179 462.594 -31.4719 88.5162 -43.3931 -1105.95 GPRESSAVG: 1645800 643.366 -69.9156 67.8868 -84.4417 462.585 -19.383 87.2798 -50.9506 -1108.07 ENERGY: 1645800 6414.3876 12125.4343 4994.2823 247.2857 -113032.0596 938.5482 2.1690 0.0000 35018.1206 -53291.8319 306.8070 -88309.9525 -53107.5469 308.6406 -12371.0311 -51.1246 453842.6444 0.2318 -0.7051 SMD 1645900 -15.6362 -6.96796 -10.8291 0 0 -87.4973 PRESSURE: 1645900 -11235.1 -280.796 366.358 -280.796 -11814.2 -188.02 378.378 -200.109 -12965.5 GPRESSURE: 1645900 738.793 143.039 311.625 -27.1234 515.414 -141.872 101.054 -93.675 -813.807 PRESSAVG: 1645900 699.594 -37.849 174.396 -37.849 423.57 -28.3238 190.406 -42.2967 -1118.21 GPRESSAVG: 1645900 691.337 -46.844 175.903 -26.1119 423.339 -30.0469 192.656 -48.9648 -1115.87 ENERGY: 1645900 6330.1901 12369.4911 5026.7450 245.0038 -113555.0056 1270.4985 1.2479 0.0000 34957.8871 -53353.9422 306.2793 -88311.8293 -53176.8164 308.4208 -12004.9402 146.8001 453196.9944 1.6512 -0.3983 SMD 1646000 -15.608 -6.67526 -10.949 0 0 -46.2044 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1646000 -12002.3 -42.2531 275.921 -42.2531 -12127.9 -78.887 294.039 -86.0126 -13611.8 GPRESSURE: 1646000 125.398 50.0193 182.32 -39.0193 219.552 54.9029 268.083 42.4842 -1445.42 PRESSAVG: 1646000 617.827 -33.5771 100.295 -33.5771 516.594 12.6592 115.075 0.315998 -1154.05 GPRESSAVG: 1646000 621.122 -29.9831 92.3916 -41.492 514.345 10.1445 119.387 3.5627 -1161.4 TIMING: 1646000 CPU: 8867.75, 0.022893/step Wall: 8867.75, 0.022893/step, 35.694 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1646000 6342.7816 12257.0529 5034.2345 237.1185 -113211.2224 874.1535 1.5521 0.0000 35104.5047 -53359.8247 307.5638 -88464.3294 -53169.1743 308.2838 -12580.6573 -366.8217 454828.8154 -6.5428 -8.6449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1646000 WRITING COORDINATES TO DCD FILE AT STEP 1646000 WRITING COORDINATES TO RESTART FILE AT STEP 1646000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1646000 FINISHED WRITING RESTART VELOCITIES SMD 1646100 -15.6208 -6.58297 -10.7813 0 0 -104.804 PRESSURE: 1646100 -11390.5 203.027 -27.8275 203.027 -11476.8 -137.106 -22.1462 -142.734 -13002.3 GPRESSURE: 1646100 954.037 -109.206 15.2186 161.831 955.168 -38.1349 -95.6805 43.4321 -809.417 PRESSAVG: 1646100 498.898 44.7318 166.698 44.7318 574.511 8.1642 178.305 1.38653 -1005.19 GPRESSAVG: 1646100 508.415 35.1295 170.7 37.937 574.103 7.63359 175.836 3.23854 -1004.55 ENERGY: 1646100 6489.2677 12323.9516 5036.5155 241.8450 -113487.5948 1117.6349 0.6371 0.0000 34967.4035 -53310.3394 306.3626 -88277.7429 -53126.4998 308.2598 -11956.5498 366.5961 453358.3162 22.7394 25.9910 SMD 1646200 -15.7938 -6.54693 -10.8568 0 0 -78.9242 PRESSURE: 1646200 -11755 -500.642 306.654 -500.642 -11658.9 69.1158 313.143 68.7405 -13444.3 GPRESSURE: 1646200 335.369 -189.112 141.334 -272.513 805.999 -40.1343 42.9643 -94.2511 -1081.86 PRESSAVG: 1646200 524.671 -28.239 74.555 -28.239 591.326 11.2021 79.7481 9.0662 -1122.45 GPRESSAVG: 1646200 527.658 -29.1907 81.7995 -23.9784 589.012 7.75897 78.8216 6.90494 -1117.1 ENERGY: 1646200 6364.5296 12324.5182 5048.0287 264.6877 -113975.0744 1371.9436 1.2496 0.0000 35281.0422 -53319.0750 309.1105 -88600.1172 -53136.3149 309.4053 -12286.0696 19.8351 452962.2390 -2.1498 -0.1449 SMD 1646300 -16.0028 -6.67069 -10.8688 0 0 -75.0948 PRESSURE: 1646300 -11427.9 -71.858 292.404 -71.858 -11949 22.4804 297.972 14.632 -12852.8 GPRESSURE: 1646300 642.745 -67.0878 154.915 6.68577 692.493 -20.0399 73.8267 -107.014 -676.07 PRESSAVG: 1646300 581.863 -43.893 84.6094 -43.893 533.69 -10.2416 91.7015 -16.4234 -1084.52 GPRESSAVG: 1646300 573.803 -30.7191 85.1273 -49.7996 534.847 -5.28414 90.5582 -22.2275 -1084.11 ENERGY: 1646300 6326.2182 12269.6040 5049.3149 246.0193 -113536.5746 1177.6095 1.6907 0.0000 35221.3866 -53244.7313 308.5879 -88466.1179 -53060.3443 309.3757 -12076.5531 219.7222 453467.6264 10.3427 8.1795 SMD 1646400 -15.7166 -6.43457 -10.9769 0 0 -37.9179 PRESSURE: 1646400 -12206.8 10.5016 243.633 10.5016 -12604.2 235.139 240.652 226.495 -13789.2 GPRESSURE: 1646400 126.374 -64.4629 173.035 -65.8252 -84.1942 337.217 155.857 144.936 -1635.94 PRESSAVG: 1646400 669.387 -33.2896 63.1433 -33.2896 582.225 163.299 64.2928 156.371 -1161.86 GPRESSAVG: 1646400 671.749 -46.736 58.8705 -10.3232 585.465 158.622 69.6222 160.218 -1172.58 ENERGY: 1646400 6382.9436 12123.6671 5012.8833 262.0991 -113467.1730 1107.9866 1.2784 0.0000 35379.4310 -53196.8840 309.9726 -88576.3149 -53014.2563 310.0260 -12866.7534 -531.2525 454451.2049 29.9182 28.2126 SMD 1646500 -16.0232 -6.91139 -11.2381 0 -0 52.4814 PRESSURE: 1646500 -11470.1 234.148 -190.899 234.148 -11557.2 474.055 -187.167 459.505 -13208.9 GPRESSURE: 1646500 700.161 207.631 -306.786 203.567 582.089 62.341 -132.141 159.786 -1281.69 PRESSAVG: 1646500 590.61 112.304 51.5005 112.304 590.781 5.36495 51.8666 -4.7375 -1147.03 GPRESSAVG: 1646500 587.935 122.984 58.0342 81.5598 577.369 2.66287 52.9633 8.27924 -1137.66 ENERGY: 1646500 6267.9553 12301.8955 5081.6125 264.7303 -113610.2316 1354.7124 1.2032 0.0000 35106.5029 -53231.6196 307.5813 -88338.1225 -53035.8368 308.8945 -12078.7736 0.1878 455195.6513 11.4523 9.2161 SMD 1646600 -16.2607 -6.8599 -11.2143 0 -0 43.8782 PRESSURE: 1646600 -11879.7 87.714 296.605 87.714 -11435 122.123 301.626 104.779 -12985.6 GPRESSURE: 1646600 522.934 47.8124 322.634 -107.538 712.859 83.1001 211.264 21.9568 -1031.28 PRESSAVG: 1646600 686.544 128.176 12.7482 128.176 426.958 -1.78935 18.508 -17.3885 -1134.1 GPRESSAVG: 1646600 688.734 127.403 14.523 135.49 425.024 4.63911 4.27515 -22.7531 -1139.33 ENERGY: 1646600 6377.4052 12158.8600 5046.0282 247.7885 -113535.5134 1259.9488 1.2899 0.0000 35266.6098 -53177.5830 308.9841 -88444.1929 -52992.5735 309.4384 -12100.0974 68.1724 455214.1004 -6.8660 -8.5235 SMD 1646700 -16.1455 -6.92278 -11.2809 0 -0 66.6478 PRESSURE: 1646700 -12234.2 -157.689 -295.027 -157.689 -12448.5 -72.7632 -295.697 -86.7309 -13352.2 GPRESSURE: 1646700 215.367 94.1095 -110.258 140.314 11.8254 -65.4611 -191.093 -15.4005 -1374.08 PRESSAVG: 1646700 637.514 49.6719 62.9744 49.6719 442.769 -54.8409 67.034 -72.1789 -1066.1 GPRESSAVG: 1646700 633.285 51.724 51.2661 63.9403 452.601 -53.9996 78.7723 -70.9759 -1055.41 ENERGY: 1646700 6443.4184 12223.3983 5020.0849 239.6022 -113649.1749 1327.7454 1.6749 0.0000 35133.0871 -53260.1637 307.8143 -88393.2508 -53074.9472 308.9426 -12678.3055 -382.2970 455891.1186 4.7291 10.1591 SMD 1646800 -16.0711 -6.56015 -11.3548 0 -0 91.988 PRESSURE: 1646800 -11916.2 27.5846 -185.301 27.5846 -11624.4 172.125 -179.515 157.983 -13286.3 GPRESSURE: 1646800 319.12 -25.0577 -105.653 45.8048 520.275 369.538 3.24952 103.72 -1100.8 PRESSAVG: 1646800 580.662 72.9374 -54.5197 72.9374 497.276 83.8792 -53.0596 69.325 -1049.37 GPRESSAVG: 1646800 585.119 82.9971 -58.5131 67.0184 501.538 85.6577 -45.7114 72.1922 -1054.36 ENERGY: 1646800 6371.2679 12243.4583 5034.8589 249.5885 -113891.0356 1450.6029 0.8254 0.0000 35255.8395 -53284.5941 308.8897 -88540.4336 -53092.5388 309.4189 -12275.6511 -87.1347 454857.2464 9.5223 10.7669 SMD 1646900 -16.4026 -6.29428 -10.9321 0 0 -55.2095 PRESSURE: 1646900 -12615.4 -24.4594 -88.8447 -24.4594 -12296.7 -144.495 -75.1327 -156.22 -13523.2 GPRESSURE: 1646900 154.38 -31.3936 -30.1051 -93.2988 164.046 -214.82 31.5501 -81.5614 -1122.99 PRESSAVG: 1646900 662.375 56.2629 20.3759 56.2629 458.47 139.392 33.5889 129.213 -1066.25 GPRESSAVG: 1646900 653.237 40.9613 28.7757 55.9572 455.333 139.292 25.5935 123.961 -1064.03 ENERGY: 1646900 6344.6105 12202.9097 5060.1129 264.1786 -114019.3083 1416.6275 0.9650 0.0000 35367.5412 -53362.3627 309.8684 -88729.9039 -53176.9233 309.8823 -12811.7673 -268.1870 454285.2610 18.1996 14.8457 SMD 1647000 -16.1164 -6.40807 -10.8522 0 0 -83.2918 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1647000 -11534.4 -66.8317 224.982 -66.8317 -11914.2 256.418 239.429 243.439 -12591.1 GPRESSURE: 1647000 1018.61 138.025 66.2354 144.931 625.402 157.44 146.702 135.118 -378.865 PRESSAVG: 1647000 561.82 77.5682 22.6858 77.5682 408.318 13.7363 37.229 0.426781 -996.402 GPRESSAVG: 1647000 562.068 82.8237 25.3433 72.7736 407.349 1.0771 29.6503 -8.3637 -996.418 TIMING: 1647000 CPU: 8890.64, 0.0228906/step Wall: 8890.64, 0.0228906/step, 35.6839 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1647000 6310.6369 12185.6853 5078.9803 233.4554 -113553.2980 1263.8854 0.9816 0.0000 35121.4036 -53358.2695 307.7119 -88479.6731 -53170.6975 308.7074 -12013.2244 421.7168 453739.8491 -8.7549 -9.0002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1647000 WRITING COORDINATES TO DCD FILE AT STEP 1647000 WRITING COORDINATES TO RESTART FILE AT STEP 1647000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1647000 FINISHED WRITING RESTART VELOCITIES SMD 1647100 -16.0901 -6.47413 -10.835 0 0 -89.6337 PRESSURE: 1647100 -10998.9 -253.427 224.774 -253.427 -12248.3 257.055 239.67 245.318 -12987.1 GPRESSURE: 1647100 604.497 28.1026 147.972 -70.7061 388.048 227.862 -161.685 22.7061 -868.623 PRESSAVG: 1647100 612.526 78.8788 38.5655 78.8788 409.788 159.082 55.6566 147.899 -1035.25 GPRESSAVG: 1647100 610.697 78.6316 42.5657 80.8403 416.641 164.291 60.5023 154.131 -1040.58 ENERGY: 1647100 6473.6006 12144.4753 5071.9932 249.2062 -113567.7509 1187.6201 1.0205 0.0000 35194.7726 -53245.0625 308.3547 -88439.8351 -53064.0865 308.6019 -12078.0717 41.3072 454971.2232 -4.3108 -4.4145 SMD 1647200 -16.04 -6.89239 -10.6743 0 0 -145.796 PRESSURE: 1647200 -11134 -128.377 -8.26505 -128.377 -12141.8 40.8375 9.71112 34.4343 -13055.4 GPRESSURE: 1647200 853.27 -6.07059 -66.4666 -20.7801 191.728 -11.4973 -80.7457 241.407 -1149.72 PRESSAVG: 1647200 651.121 -47.0472 36.8724 -47.0472 401.205 4.16703 51.4156 -6.38001 -1106.51 GPRESSAVG: 1647200 648.943 -52.2077 33.9053 -52.0808 392.684 13.8517 48.1995 -11.7846 -1102.94 ENERGY: 1647200 6342.2670 12293.4653 5051.0556 248.6420 -113566.6411 1069.0390 1.1095 0.0000 35238.0121 -53323.0507 308.7335 -88561.0628 -53139.0796 308.6434 -12110.3975 -34.9085 454667.2286 -18.0613 -20.4384 LDB: ============= START OF LOAD BALANCING ============== 8902.82 LDB: ============== END OF LOAD BALANCING =============== 8902.82 SMD 1647300 -16.085 -7.19925 -10.7574 0 0 -117.264 PRESSURE: 1647300 -10921.6 137.872 -18.7893 137.872 -11772.9 54.4265 -3.65936 50.8458 -13085.5 GPRESSURE: 1647300 844.263 88.0943 -165.192 121.983 537.402 -133.798 -13.6358 -45.5641 -1084.17 PRESSAVG: 1647300 789.301 23.0358 -9.57951 23.0358 387.723 -30.657 7.63725 -39.4036 -1202.17 GPRESSAVG: 1647300 804.357 27.9318 -10.8625 25.704 385.696 -36.8481 2.37438 -40.1668 -1200.78 ENERGY: 1647300 6384.4227 12278.7223 5049.3155 274.9986 -113810.2136 1256.0443 2.1981 0.0000 35252.4416 -53312.0704 308.8600 -88564.5120 -53124.3943 309.2916 -11926.6940 99.1644 453885.0062 -8.3824 -3.5750 LDB: ============= START OF LOAD BALANCING ============== 8905.12 LDB: TIME 8905.12 LOAD: AVG 1.50936 MAX 1.54396 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22758 LDB: TIME 8905.12 LOAD: AVG 1.50936 MAX 1.54396 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22758 LDB: ============== END OF LOAD BALANCING =============== 8905.12 SMD 1647400 -15.5109 -7.27273 -11.121 0 -0 8.68858 PRESSURE: 1647400 -11420.4 772.572 165.506 772.572 -12543 322.221 176.289 315.487 -13207.2 GPRESSURE: 1647400 458.649 338.951 201.095 413.676 161.039 260.634 229.198 342.047 -1111.23 PRESSAVG: 1647400 685.91 128.817 51.3159 128.817 459.97 16.9503 65.5207 14.0456 -1287.25 GPRESSAVG: 1647400 687.236 119.592 50.3147 130.011 473.808 11.3897 74.3718 26.2104 -1293.16 ENERGY: 1647400 6356.7391 12239.2981 5012.7266 240.4892 -113386.5679 999.0039 2.0430 0.0000 35243.8102 -53292.4578 308.7843 -88536.2680 -53100.8801 308.9554 -12390.1908 -163.8469 455074.7680 -47.1241 -44.0385 SMD 1647500 -15.6899 -7.20669 -11.2191 0 -0 42.4078 PRESSURE: 1647500 -11269.1 277.256 200.441 277.256 -11902.9 -275.97 207.744 -269.378 -13664.7 GPRESSURE: 1647500 1037.12 104.193 -97.6065 174.7 489.447 -9.5043 121.566 157.663 -1106.78 PRESSAVG: 1647500 691.311 74.3016 6.3072 74.3016 420.374 110.119 13.1887 108.702 -1139.92 GPRESSAVG: 1647500 686.538 79.7536 5.82813 77.9331 420.815 117.399 10.2502 103.821 -1137.75 ENERGY: 1647500 6324.7407 12219.5374 5037.2084 267.1744 -113710.1087 1367.0268 3.7170 0.0000 35189.6947 -53301.0091 308.3102 -88490.7038 -53114.6977 308.8396 -12278.9094 139.9281 454774.4975 -9.4127 -10.1310 SMD 1647600 -15.5433 -7.38028 -11.16 0 -0 21.528 PRESSURE: 1647600 -11123.8 6.80702 188.676 6.80702 -11585.7 -334.987 200.758 -323.656 -13238.5 GPRESSURE: 1647600 1132.38 -208.234 -112.552 -52.4803 838.138 -315.049 -79.4028 -93.1527 -898.284 PRESSAVG: 1647600 685.257 -106.132 139.09 -106.132 541.865 -26.3566 147.199 -17.6869 -1221.85 GPRESSAVG: 1647600 688.21 -111.854 128.866 -103.278 531.959 -30.7709 150.999 -14.7863 -1220.03 ENERGY: 1647600 6304.7352 12254.1493 5044.6555 244.9583 -113635.6902 1345.9759 2.8639 0.0000 35146.9655 -53291.3866 307.9359 -88438.3521 -53103.2595 308.1631 -11982.6700 357.4124 454402.2563 1.7586 0.0448 SMD 1647700 -15.6422 -7.2247 -10.7809 0 0 -110.49 PRESSURE: 1647700 -11170.6 102.507 478.421 102.507 -11771.1 -56.3704 490.82 -52.0876 -13076.6 GPRESSURE: 1647700 1001.55 -29.3345 193.037 14.5901 562.438 28.9395 93.9059 42.9392 -924.705 PRESSAVG: 1647700 737.196 -21.6974 -2.39373 -21.6974 529.028 -35.2295 9.57042 -26.6522 -1160.91 GPRESSAVG: 1647700 730.536 -17.6447 6.39216 -33.1711 530.789 -37.8312 7.93482 -27.1404 -1159.73 ENERGY: 1647700 6372.2651 12265.4906 5108.6229 253.4998 -113657.5438 1195.1788 2.0258 0.0000 35161.0727 -53299.3879 308.0595 -88460.4607 -53112.8315 308.4916 -12006.1018 213.0927 453963.4778 35.1045 33.8660 SMD 1647800 -15.9489 -7.21278 -10.8423 0 0 -89.5405 PRESSURE: 1647800 -11535 -184.415 213.041 -184.415 -11824.4 -236.448 231.272 -234.992 -13551.2 GPRESSURE: 1647800 564.226 -33.7392 174.661 -9.53065 371.486 -180.378 240.945 -1.05838 -1432.91 PRESSAVG: 1647800 806.304 -25.9089 176.877 -25.9089 524.055 103.589 194.764 104.837 -1325.09 GPRESSAVG: 1647800 815.616 -25.3717 185.524 -25.9424 525.384 107.061 182.556 96.486 -1331.4 ENERGY: 1647800 6484.3864 12192.1632 4995.4561 233.2429 -113473.3670 1116.3598 3.7502 0.0000 35282.4032 -53165.6052 309.1225 -88448.0084 -52981.5461 308.6175 -12303.5338 -165.7335 454701.8079 1.7578 3.1984 SMD 1647900 -16.0012 -6.67657 -10.682 0 0 -145.569 PRESSURE: 1647900 -11262.8 4.05149 57.9424 4.05149 -11709.3 210.493 67.5644 212.228 -13368.4 GPRESSURE: 1647900 606.439 -6.78033 125.95 19.49 469.718 192.671 22.4801 115.387 -1278.02 PRESSAVG: 1647900 732.493 -74.4839 145.501 -74.4839 437.711 37.1993 156.068 39.4156 -1112.81 GPRESSAVG: 1647900 727.454 -73.3258 135.058 -62.3227 433.499 40.9672 165.823 43.8719 -1107.12 ENERGY: 1647900 6365.6127 12302.1517 5027.0720 255.9111 -113240.2035 1127.1785 2.2081 0.0000 34969.5722 -53190.4973 306.3816 -88160.0695 -53000.2990 308.5071 -12113.5074 -67.2874 454969.6323 19.1320 17.9447 SMD 1648000 -15.8444 -6.21965 -11.0096 0 0 -32.0875 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1648000 -11271.9 -150.365 -44.1372 -150.365 -11318.2 -155.685 -38.8581 -149.677 -13090.2 GPRESSURE: 1648000 713.031 67.2487 -135.081 -63.8757 529.188 -49.452 78.1033 109.163 -1058.61 PRESSAVG: 1648000 786.99 9.92099 70.9721 9.92099 456.989 109.087 77.2776 114.301 -1219.5 GPRESSAVG: 1648000 780.836 14.9611 65.4524 9.28006 459.11 103.231 81.8471 118.696 -1223.33 TIMING: 1648000 CPU: 8913.59, 0.0229516/step Wall: 8913.59, 0.0229516/step, 35.7726 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1648000 6354.2513 12152.3507 5085.4304 254.1914 -113113.1133 1137.9168 1.3274 0.0000 35020.5024 -53107.1429 306.8279 -88127.6453 -52916.2687 307.9863 -11893.4232 61.2030 455454.7861 8.1595 5.5391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1648000 WRITING COORDINATES TO DCD FILE AT STEP 1648000 WRITING COORDINATES TO RESTART FILE AT STEP 1648000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1648000 FINISHED WRITING RESTART VELOCITIES SMD 1648100 -16.2208 -6.36136 -10.8895 0 0 -74.1845 PRESSURE: 1648100 -11319.9 60.8058 -198.051 60.8058 -11498.8 -189.666 -190.036 -190.009 -13265.7 GPRESSURE: 1648100 713.26 -74.8984 -125.629 -77.702 939.954 18.9772 -68.7104 142.493 -978.448 PRESSAVG: 1648100 650.251 65.8948 81.9386 65.8948 425.043 -55.7493 90.5721 -50.3048 -1060.98 GPRESSAVG: 1648100 655.698 54.9039 89.7216 66.0368 427.37 -55.0079 82.2762 -52.6603 -1055.21 ENERGY: 1648100 6396.7635 12233.2663 5074.8433 265.8542 -113599.8909 1381.7966 0.3843 0.0000 35080.4210 -53166.5617 307.3528 -88246.9827 -52986.2675 308.1622 -12028.1260 224.9217 454829.6238 4.7699 9.2848 SMD 1648200 -16.4947 -6.67716 -10.8578 0 0 -85.5182 PRESSURE: 1648200 -11329 19.0598 139.32 19.0598 -11415.7 87.9833 143.246 84.5913 -13155.4 GPRESSURE: 1648200 738.089 4.3138 181.093 20.6839 890.794 129.634 300.68 -56.1887 -732.581 PRESSAVG: 1648200 767.337 -0.0815844 116.159 -0.0815844 473.315 9.1929 124.775 7.9214 -1226.19 GPRESSAVG: 1648200 766.291 14.6034 115.322 -11.4351 470.251 12.4725 128.289 5.01032 -1223.52 ENERGY: 1648200 6397.9305 12314.7124 4987.0815 261.1841 -113488.1453 1207.1271 0.0673 0.0000 35107.4733 -53212.5689 307.5898 -88320.0423 -53028.9204 308.4364 -11966.7070 298.7674 454176.4366 4.8203 4.3416 SMD 1648300 -16.2712 -6.49631 -11.1093 0 -0 1.49758 PRESSURE: 1648300 -12013.2 134.764 59.7438 134.764 -12118.9 148.25 63.8008 145.822 -14144.9 GPRESSURE: 1648300 307.133 169.834 40.2833 163.279 410.891 25.0206 28.9597 77.9431 -1641.44 PRESSAVG: 1648300 645.723 -21.3788 121.213 -21.3788 551.806 -6.21158 124.077 -10.0804 -1300.52 GPRESSAVG: 1648300 643.77 -20.9114 110.23 -9.79145 553.574 -9.54503 121.922 -8.50005 -1306.78 ENERGY: 1648300 6444.6951 12230.6154 5035.8391 249.0651 -113431.7050 1048.2709 1.0495 0.0000 35172.6214 -53249.5485 308.1606 -88422.1699 -53071.4233 309.1658 -12758.9954 -307.8053 454095.6679 -34.3292 -36.4774 SMD 1648400 -16.15 -6.32663 -10.856 0 0 -86.8497 PRESSURE: 1648400 -10986.2 -258.463 311.542 -258.463 -11030.5 -288.05 316.192 -286.512 -13398.7 GPRESSURE: 1648400 1171.77 -167.862 165.081 -281.075 953.957 -275.487 175.242 -111.272 -825.38 PRESSAVG: 1648400 606.628 0.472498 68.7604 0.472498 654.005 58.9156 74.1953 59.7189 -1263.39 GPRESSAVG: 1648400 607.771 -8.23798 76.6801 9.17991 651.29 51.7095 72.1244 61.9635 -1262.64 ENERGY: 1648400 6313.4780 12284.7985 5012.4652 256.6422 -113587.3555 1261.8014 1.2128 0.0000 35304.2068 -53152.7508 309.3135 -88456.9576 -52963.0176 309.1242 -11805.1294 433.4478 453182.2124 -0.9190 -1.1931 SMD 1648500 -15.8766 -6.29452 -11.1019 0 0 -1.78354 PRESSURE: 1648500 -12113.2 -12.3105 33.6249 -12.3105 -12048.7 -63.6529 29.4788 -66.4211 -13845.7 GPRESSURE: 1648500 262.271 12.1075 -82.7342 29.7288 144.6 154.256 -21.5084 -105.328 -1504.24 PRESSAVG: 1648500 544.56 -68.8394 129.421 -68.8394 625.611 29.6746 131.014 27.4727 -1241.32 GPRESSAVG: 1648500 544.759 -66.092 128.256 -75.3942 624.664 39.7038 133.549 20.7811 -1249.05 ENERGY: 1648500 6419.6521 12284.9353 5072.3298 239.8046 -113564.7251 1258.5731 1.4799 0.0000 35121.8188 -53166.1314 307.7155 -88287.9502 -52985.7870 308.8347 -12669.2171 -365.7911 455180.7597 -23.7153 -26.5418 SMD 1648600 -16.18 -6.75789 -10.8306 0 0 -96.3513 PRESSURE: 1648600 -11615.7 -117.724 324.649 -117.724 -11688.4 -147.486 323.459 -155.44 -13469.8 GPRESSURE: 1648600 533.412 124.367 305.941 117.042 254.934 -25.752 206.23 -117.955 -1090.57 PRESSAVG: 1648600 618.211 -77.7975 136.774 -77.7975 598.798 13.4368 136.028 9.64505 -1207.87 GPRESSAVG: 1648600 622.31 -77.3208 141.344 -76.5563 600.458 21.0435 137.983 6.50547 -1205.55 ENERGY: 1648600 6351.6851 12190.6520 5034.6306 246.2150 -113498.6711 1015.4220 0.9269 0.0000 35582.9519 -53076.1875 311.7557 -88659.1394 -52888.2576 309.4662 -12257.9505 -100.7419 453817.6217 3.0466 5.7410 SMD 1648700 -15.9047 -6.43375 -11.147 0 -0 13.1892 PRESSURE: 1648700 -10804 -27.177 659.977 -27.177 -10834.5 214.465 665.521 207.049 -12518.6 GPRESSURE: 1648700 1124.87 -48.7085 302.587 71.5911 1035.23 -22.0555 376.765 191.315 -381.02 PRESSAVG: 1648700 511.401 -28.6259 196.588 -28.6259 626.823 28.727 198.35 20.5064 -1150.82 GPRESSAVG: 1648700 513.277 -30.1695 199.958 -37.9949 631.705 17.4636 194.364 16.5394 -1151.24 ENERGY: 1648700 6403.2886 12262.5236 4980.0562 241.0048 -113448.5116 1209.8250 0.8917 0.0000 35180.2754 -53170.6461 308.2277 -88350.9216 -52988.7992 309.9083 -11385.6840 593.0283 454458.2475 -4.1975 -2.0878 SMD 1648800 -15.7574 -6.2404 -11.2963 0 -0 64.7146 PRESSURE: 1648800 -11871.9 -231.473 135.647 -231.473 -12350.7 269.963 140.796 263.013 -13696.1 GPRESSURE: 1648800 284.287 -237.087 -63.7408 -181.561 106.093 -60.8707 27.8632 10.3464 -1531.41 PRESSAVG: 1648800 579.295 -48.6039 207.711 -48.6039 515.764 107.013 213.717 100.308 -1024.72 GPRESSAVG: 1648800 575.799 -53.4414 199.458 -52.5264 515.581 107.007 228.625 92.1577 -1014.69 ENERGY: 1648800 6493.6272 12169.1332 4987.0134 260.9833 -113555.4229 1131.3709 1.6218 0.0000 35267.0126 -53244.6605 308.9876 -88511.6730 -53057.6786 308.8063 -12639.5986 -380.3432 455185.2751 23.4464 25.5646 SMD 1648900 -15.8151 -6.25093 -11.2613 0 -0 52.2161 PRESSURE: 1648900 -11206 -42.1956 528.256 -42.1956 -12568.9 179.243 526.495 168.169 -13271.9 GPRESSURE: 1648900 958.628 -12.9566 497.456 75.5008 310.028 -41.5498 424.189 -110.817 -1062.53 PRESSAVG: 1648900 643.402 8.65764 95.0656 8.65764 552.308 38.8718 96.9421 28.384 -1164.55 GPRESSAVG: 1648900 649.272 13.1355 98.3544 7.79938 561.41 37.0817 96.4249 39.9526 -1167.2 ENERGY: 1648900 6466.5925 12204.0221 5013.0787 254.9635 -113580.6586 1102.1041 1.4244 0.0000 35400.5530 -53137.9202 310.1576 -88538.4732 -52954.6834 309.5865 -12348.9196 68.7073 454456.0902 10.3867 14.4928 SMD 1649000 -16.1629 -5.74532 -11.59 0 -0 166.04 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1649000 -11530.3 259.377 490.48 259.377 -11603.9 19.05 493.673 13.5294 -12886.5 GPRESSURE: 1649000 647.683 102.438 467.483 68.1967 703.393 114.893 359.483 -169.555 -820.151 PRESSAVG: 1649000 567.759 -26.9951 144.616 -26.9951 541.314 60.3876 146.065 49.3905 -1109.28 GPRESSAVG: 1649000 567.138 -28.4186 151.71 -28.8724 526.893 63.9978 133.326 61.1275 -1115.03 TIMING: 1649000 CPU: 8936.55, 0.0229552/step Wall: 8936.55, 0.0229552/step, 35.7718 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1649000 6546.3876 12281.3970 5014.6772 267.4424 -113831.5252 1342.2020 1.1853 0.0000 35232.5677 -53145.6661 308.6858 -88378.2337 -52968.3416 310.2926 -12006.9043 176.9753 454027.2086 -0.0694 -6.9998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1649000 WRITING COORDINATES TO DCD FILE AT STEP 1649000 WRITING COORDINATES TO RESTART FILE AT STEP 1649000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1649000 FINISHED WRITING RESTART VELOCITIES SMD 1649100 -15.875 -5.83057 -11.5173 0 -0 140.446 PRESSURE: 1649100 -12384.1 268.694 456.931 268.694 -12160.2 228.858 453.264 232.849 -13509.9 GPRESSURE: 1649100 -40.3969 142.543 344.21 36.8926 330.853 153.643 161.937 124.062 -1371.66 PRESSAVG: 1649100 537.489 94.3957 130.042 94.3957 565.419 119.789 131.385 119.198 -1101.06 GPRESSAVG: 1649100 536.641 94.2597 130.052 98.5978 568.792 122.487 126.047 107.332 -1098.83 ENERGY: 1649100 6472.7592 12281.4636 5012.2443 244.3806 -113319.3412 872.1750 0.8436 0.0000 35142.2798 -53293.1952 307.8948 -88435.4749 -53103.8565 309.6671 -12684.7523 -360.4023 454584.2571 0.6168 2.2022 SMD 1649200 -15.7821 -5.87657 -11.5849 0 -0 163.596 PRESSURE: 1649200 -11882.5 70.6368 360.753 70.6368 -11359.6 58.3817 360.999 63.8878 -13413.6 GPRESSURE: 1649200 549.411 -40.9343 237.74 75.7431 638.156 -98.7339 243.038 77.4324 -1101.28 PRESSAVG: 1649200 584.167 -2.37171 173.87 -2.37171 532.484 123.44 171.327 126.03 -1107.04 GPRESSAVG: 1649200 584.457 8.16334 172.315 2.50391 530.276 124.424 173.603 129.417 -1099.97 ENERGY: 1649200 6566.0814 12324.4512 5006.4930 241.8182 -113921.8332 1360.8106 0.3467 0.0000 35128.6218 -53293.2104 307.7751 -88421.8322 -53105.6664 309.1377 -12218.5853 28.7610 454536.5578 3.2050 4.9202 SMD 1649300 -16.0145 -6.12326 -10.8032 0 0 -108.317 PRESSURE: 1649300 -12018.8 131.03 -194.983 131.03 -11497 128.789 -185.695 130.738 -13112.2 GPRESSURE: 1649300 372.708 -25.5096 -1.20999 -136.66 679.759 123.229 -120.656 72.3976 -1033.69 PRESSAVG: 1649300 574.898 -6.65038 116.045 -6.65038 664.766 23.1281 118.726 26.0064 -1228.26 GPRESSAVG: 1649300 571.009 -18.2772 121.225 -7.89432 658.232 29.2483 119.697 21.6134 -1237.16 ENERGY: 1649300 6428.3189 12268.5606 4987.3898 256.4151 -113618.8471 1173.7885 0.3417 0.0000 35284.2964 -53219.7362 309.1391 -88504.0325 -53028.4912 310.6116 -12209.3528 6.2587 453559.9469 3.8030 -2.6405 SMD 1649400 -15.3468 -6.62177 -11.0933 0 0 -7.88575 PRESSURE: 1649400 -11447.4 293.783 -114.971 293.783 -11875.5 489.636 -105.082 491.999 -13575.9 GPRESSURE: 1649400 725.422 22.9388 -121.446 113.42 531.934 408.063 -16.8898 192.928 -1155.99 PRESSAVG: 1649400 577.191 -42.4265 109.457 -42.4265 568.121 127.099 117.811 126.945 -1214.61 GPRESSAVG: 1649400 576.799 -33.0118 98.8278 -39.0884 571.779 118.124 122.502 133.243 -1204.04 ENERGY: 1649400 6561.0137 12222.2259 5026.2172 244.1482 -113615.7626 1270.1182 0.5126 0.0000 35067.5162 -53224.0105 307.2398 -88291.5268 -53044.4467 309.5385 -12299.5935 33.7869 453726.3346 -23.0984 -18.4888 SMD 1649500 -15.4278 -6.90254 -10.8307 0 0 -99.4584 PRESSURE: 1649500 -11380 6.9557 96.6565 6.9557 -11344.7 463.179 104.018 469.743 -13308.8 GPRESSURE: 1649500 826.749 -0.573776 118.358 80.9795 763.186 274.117 144.799 360.15 -1162.68 PRESSAVG: 1649500 697.075 -43.8181 126.724 -43.8181 547.819 228.625 135.903 229.994 -1257.42 GPRESSAVG: 1649500 695.223 -53.4152 128.559 -38.9628 548.474 225.185 129.36 227.879 -1257.19 ENERGY: 1649500 6455.1063 12172.4084 5017.9432 237.2659 -113494.3916 1128.8634 0.4449 0.0000 35302.9566 -53179.4029 309.3025 -88482.3595 -52987.9307 308.9619 -12011.1773 142.4184 453947.2876 -4.1749 -4.4975 SMD 1649600 -15.4557 -6.99559 -10.9625 0 0 -54.0313 PRESSURE: 1649600 -11162.5 151.975 376.359 151.975 -11073.5 149.575 383.583 154.214 -13650 GPRESSURE: 1649600 962.167 64.8239 401.753 194.81 1186.83 63.0943 356.321 75.5938 -1447.45 PRESSAVG: 1649600 660.927 -17.2582 110.115 -17.2582 581.271 93.5664 114.874 99.7509 -1201.86 GPRESSAVG: 1649600 663.229 -6.31301 114.033 -22.2694 579.05 103.691 116.787 86.9059 -1207.88 ENERGY: 1649600 6445.6550 12151.5442 5007.9361 251.4479 -113767.2501 1309.4113 1.2727 0.0000 35423.7768 -53176.2060 310.3611 -88599.9828 -52982.1209 309.2765 -11962.0139 233.8484 452531.8744 13.4445 11.4681 SMD 1649700 -15.4747 -6.71779 -11.1016 0 0 -6.02939 PRESSURE: 1649700 -11238.3 94.5012 269.464 94.5012 -11629.7 199.039 274.912 200.901 -13699.9 GPRESSURE: 1649700 797.894 -21.5334 273.182 127.048 675.237 -42.2292 149.811 103.573 -1432.59 PRESSAVG: 1649700 792.538 51.5706 136.925 51.5706 627.494 66.0578 143.454 68.9987 -1417.87 GPRESSAVG: 1649700 797.07 44.8434 126.294 46.3514 635.191 57.4453 141.803 84.9528 -1418.27 ENERGY: 1649700 6415.5442 12240.1528 5039.9141 228.7055 -113308.5902 995.8104 2.1983 0.0000 35261.6875 -53124.5774 308.9410 -88386.2649 -52933.8443 309.6195 -12189.3021 13.5144 453493.6811 0.7214 4.6646 SMD 1649800 -15.6635 -6.16032 -11.1354 0 -0 5.33307 PRESSURE: 1649800 -11918 -180.674 277.022 -180.674 -11390.1 237.763 284.289 229.641 -13962 GPRESSURE: 1649800 612.648 -79.9598 26.4897 -145.628 661.108 -36.9476 -246.443 26.7838 -1435.61 PRESSAVG: 1649800 705.074 69.4011 55.1817 69.4011 645.552 153.508 61.6018 147.063 -1322.99 GPRESSAVG: 1649800 704.134 72.0736 64.7466 68.9895 643.849 152.448 50.3593 136.512 -1315.98 ENERGY: 1649800 6386.0839 12176.9622 5025.0466 240.5968 -113394.7597 992.5880 1.7881 0.0000 35524.6633 -53047.0308 311.2450 -88571.6942 -52856.2517 309.7920 -12423.3569 -53.9518 453129.7902 9.2124 10.6688 SMD 1649900 -16.0033 -6.54881 -10.7941 0 0 -113.547 PRESSURE: 1649900 -11966.4 -66.7066 115.138 -66.7066 -12213.4 -157.902 125.156 -179.456 -13872.2 GPRESSURE: 1649900 280.837 -76.1241 51.0327 209.924 132.147 124.805 -71.3253 14.3728 -1503.97 PRESSAVG: 1649900 704.171 84.7265 156.99 84.7265 613.004 -63.7852 164.389 -76.3204 -1212.12 GPRESSAVG: 1649900 694.364 79.6466 154.072 88.9137 613.39 -59.2612 175.934 -60.3419 -1220.32 ENERGY: 1649900 6403.9364 12266.1520 4983.2607 250.7841 -113167.3075 852.3674 2.4896 0.0000 35322.4919 -53085.8254 309.4737 -88408.3173 -52887.0140 310.3938 -12683.9920 -363.6606 454165.5857 35.0190 29.1453 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1650000 -16.1024 -6.48793 -10.8409 0 0 -97.6615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1650000 -11271.5 287.932 -14.4306 287.932 -12401.4 -143.506 -5.34701 -170.677 -13684 GPRESSURE: 1650000 500.817 187.255 8.29863 131.856 11.1658 99.7985 -26.9057 -62.8261 -1487.89 PRESSAVG: 1650000 699.633 55.5673 66.9407 55.5673 488.717 25.8528 77.2125 1.96352 -1222.33 GPRESSAVG: 1650000 703.954 55.7928 71.051 58.6946 496.075 34.0535 77.3443 -8.54768 -1225.32 TIMING: 1650000 CPU: 8959.49, 0.0229461/step Wall: 8959.49, 0.0229461/step, 35.7512 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650000 6507.0752 12230.7233 5012.3580 255.9622 -113157.9435 895.3891 2.8880 0.0000 35156.2318 -53097.3158 308.0170 -88253.5476 -52911.9913 309.1706 -12452.2806 -325.3041 454759.6253 -11.3266 -8.4295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1650000 WRITING COORDINATES TO DCD FILE AT STEP 1650000 WRITING COORDINATES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART VELOCITIES SMD 1650100 -16.1322 -6.15899 -11.3512 0 -0 79.2761 PRESSURE: 1650100 -11022.1 148.227 440.216 148.227 -11752.7 -23.8471 447.757 -44.9174 -12924.7 GPRESSURE: 1650100 772.696 133.21 277.427 105.844 568.627 25.2092 301.464 1.54579 -803.472 PRESSAVG: 1650100 621.033 62.293 32.5488 62.293 529.636 48.84 39.4669 24.1695 -1137.21 GPRESSAVG: 1650100 623.007 71.6926 29.3941 57.4171 528.388 33.2447 45.8131 20.6602 -1138.82 ENERGY: 1650100 6448.7535 12333.5594 5044.8175 250.3546 -113500.8049 1149.2418 2.3990 0.0000 35189.3951 -53082.2840 308.3076 -88271.6790 -52908.1798 309.1443 -11899.8435 179.2835 453528.4289 4.4869 4.1933 SMD 1650200 -15.8528 -6.60878 -11.1978 0 -0 25.6518 PRESSURE: 1650200 -11219 59.0659 -17.6089 59.0659 -11484.5 -267.837 -16.4654 -285.433 -13061.7 GPRESSURE: 1650200 841.821 -129.812 -115.979 159.884 801.318 -46.2606 -144.375 -229.11 -891.282 PRESSAVG: 1650200 699.547 84.1706 211.473 84.1706 544.331 63.7091 216.328 46.9203 -1212.52 GPRESSAVG: 1650200 702.119 69.1183 213.177 81.1026 533.48 72.721 213.362 45.5682 -1209.16 ENERGY: 1650200 6408.1270 12188.7914 5035.2239 261.9681 -113397.6168 1152.3106 2.0092 0.0000 35197.3051 -53151.8816 308.3769 -88349.1867 -52963.6304 309.4615 -11921.7464 250.6191 453858.3706 10.4529 8.8145 SMD 1650300 -16.0941 -6.47918 -11.203 0 -0 27.1133 PRESSURE: 1650300 -11731.2 -180.648 524.518 -180.648 -11499.8 430.063 535.095 409.327 -13611.7 GPRESSURE: 1650300 421.154 -161.208 342.544 -91.3011 486.483 193.072 271.207 183.264 -1326.29 PRESSAVG: 1650300 625.493 34.9281 100.212 34.9281 555.935 131.575 103.724 112.688 -1229.13 GPRESSAVG: 1650300 627.08 40.2495 99.0927 39.8714 562.218 141.962 100.63 114.234 -1221.36 ENERGY: 1650300 6420.6673 12200.9798 4996.0067 248.9305 -113197.3620 895.7315 3.9540 0.0000 35347.4328 -53083.6595 309.6922 -88431.0923 -52895.2668 309.1986 -12280.8802 -139.5494 454204.3502 -15.9008 -10.6865 SMD 1650400 -16.1139 -6.10745 -11.3715 0 -0 85.2852 PRESSURE: 1650400 -11688.7 37.681 27.8678 37.681 -12311.6 -60.5267 38.4899 -73.4657 -13497.9 GPRESSURE: 1650400 627.39 -20.5057 -25.9477 36.9871 212.823 -119.016 -85.4704 -289.204 -1379.48 PRESSAVG: 1650400 610.556 104.853 149.3 104.853 518.914 76.2242 161.083 59.8982 -1135.5 GPRESSAVG: 1650400 610.036 109.593 149.278 100.409 519.912 70.2722 166.01 68.2635 -1140.13 ENERGY: 1650400 6412.5106 12259.0515 5070.8539 247.5476 -113247.1468 929.5828 1.8700 0.0000 35188.7405 -53136.9898 308.3019 -88325.7303 -52945.5870 309.1795 -12499.4215 -179.7549 454242.6761 -2.0083 -3.3926 SMD 1650500 -15.7553 -6.02639 -11.3749 0 -0 86.1177 PRESSURE: 1650500 -11957.4 25.6002 -264.439 25.6002 -12004.7 328.012 -259.095 322.905 -13921.7 GPRESSURE: 1650500 604.103 -195.427 -132.603 -183.398 585.561 297.313 -235.56 171.836 -1547.34 PRESSAVG: 1650500 698.452 59.0912 109.124 59.0912 503.008 15.1096 116.234 6.67453 -1173.06 GPRESSAVG: 1650500 692.319 46.672 113.437 72.6036 499.164 8.54737 108.411 5.49911 -1172.76 ENERGY: 1650500 6467.4136 12259.9180 5017.3684 249.0740 -113615.6070 1113.5726 1.7291 0.0000 35441.4487 -53065.0826 310.5159 -88506.5314 -52879.3852 309.0810 -12627.9581 -119.2243 454586.4413 9.4666 6.2421 SMD 1650600 -16.0269 -6.04023 -11.1218 0 0 -2.171 PRESSURE: 1650600 -11675.6 275.786 340.537 275.786 -11863.7 -128.256 348.884 -133.813 -13350.3 GPRESSURE: 1650600 669.244 111.332 195.888 56.3855 592.869 15.9982 368.727 -165.426 -1284.09 PRESSAVG: 1650600 689.645 56.8917 124.343 56.8917 577.09 -6.14215 129.935 -12.1191 -1222.43 GPRESSAVG: 1650600 684.273 71.3164 124.213 44.689 576.981 1.7006 143.594 -16.1598 -1222.7 ENERGY: 1650600 6428.8612 12317.0639 4999.9802 243.9846 -113837.9823 1362.0341 2.1065 0.0000 35391.7711 -53092.1808 310.0807 -88483.9519 -52903.6693 310.2834 -12296.5344 -7.3254 453901.0537 14.7677 12.8512 SMD 1650700 -16.3346 -6.7851 -11.099 0 0 -10.43 PRESSURE: 1650700 -11809.1 103.643 554.872 103.643 -11726 -122.368 562.858 -121.593 -13467.5 GPRESSURE: 1650700 497.633 52.4521 467.185 102.586 344.18 -181.813 547.795 -116.264 -1515.72 PRESSAVG: 1650700 719.002 141.463 231.167 141.463 471.923 132.968 240.451 131.51 -1216.24 GPRESSAVG: 1650700 722.005 133.836 231.645 149.259 469.878 130.316 237.316 127.875 -1227.52 ENERGY: 1650700 6441.5177 12226.3593 5031.0809 242.8112 -113385.5051 1064.0868 1.2954 0.0000 35162.4565 -53215.8971 308.0716 -88378.3536 -53027.4753 309.4242 -12334.2216 -224.6366 455198.7458 -8.4391 -11.8781 SMD 1650800 -15.9038 -6.83687 -11.2494 0 -0 41.4799 PRESSURE: 1650800 -11905.3 455.046 39.5052 455.046 -11758.7 24.3518 45.4723 24.3024 -13016.4 GPRESSURE: 1650800 378.091 280.376 116.661 319.983 373.257 -26.6811 216.606 25.7021 -1254.36 PRESSAVG: 1650800 676.4 93.5189 94.0686 93.5189 470.019 96.7111 102.048 94.3718 -1124.32 GPRESSAVG: 1650800 678.684 92.2723 101.534 94.5236 480.286 93.6536 92.7734 101.878 -1125.86 ENERGY: 1650800 6461.5150 12291.5391 4997.5906 247.1251 -113369.1134 1075.4186 1.4371 0.0000 35111.0009 -53183.4870 307.6208 -88294.4879 -53005.1861 308.6897 -12226.7895 -167.6692 454417.0286 7.3677 11.0360 SMD 1650900 -15.8077 -6.31127 -11.1276 0 0 -1.18694 PRESSURE: 1650900 -11554.8 43.6384 -43.6695 43.6384 -11537.1 171.05 -38.7052 173.022 -13343.7 GPRESSURE: 1650900 556.817 -27.7035 -36.4927 20.4521 598.047 95.5703 -66.7958 66.0306 -1534.32 PRESSAVG: 1650900 618.869 30.3859 101.66 30.3859 441.566 113.118 106.569 115.402 -1033.43 GPRESSAVG: 1650900 618.896 36.3518 96.3054 27.4111 438.086 117.349 102.947 106.057 -1028.7 ENERGY: 1650900 6389.8168 12140.5555 5042.6040 277.5090 -113526.1008 1190.8999 2.5619 0.0000 35268.6304 -53213.5232 309.0018 -88482.1536 -53020.6914 308.3798 -12145.2021 -126.4841 454119.2372 9.0019 9.4258 SMD 1651000 -16.0396 -6.20109 -11.341 0 -0 72.591 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1651000 -11647.7 -482.435 -13.6219 -482.435 -11108.9 46.1415 -6.20944 42.3151 -12780 GPRESSURE: 1651000 739.237 -228.128 85.9584 -53.0691 1213.37 -49.3973 103.92 -139.778 -523.336 PRESSAVG: 1651000 573.522 18.962 52.906 18.962 506.795 91.6289 57.6319 90.7847 -1151.43 GPRESSAVG: 1651000 577.147 11.3513 48.6206 20.8735 506.813 89.455 75.5435 105.06 -1148.6 TIMING: 1651000 CPU: 8982.36, 0.0228666/step Wall: 8982.36, 0.0228666/step, 35.621 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1651000 6333.0561 12226.9696 5001.7581 243.9885 -113805.3325 1319.7654 2.6417 0.0000 35540.2756 -53136.8775 311.3818 -88677.1531 -52952.6568 309.2871 -11845.5562 476.4243 452960.9161 -23.7050 -21.5477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1651000 WRITING COORDINATES TO DCD FILE AT STEP 1651000 WRITING COORDINATES TO RESTART FILE AT STEP 1651000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1651000 FINISHED WRITING RESTART VELOCITIES SMD 1651100 -16.3894 -6.06531 -11.1002 0 0 -11.402 PRESSURE: 1651100 -11829.4 322.166 253.77 322.166 -11495.8 32.8467 264.638 24.9172 -13515.5 GPRESSURE: 1651100 458.736 305.548 135.394 293.183 784.281 -55.0713 306.384 -62.5936 -1304.42 PRESSAVG: 1651100 661.765 52.2089 105.522 52.2089 425.881 199.828 115.1 194.009 -1186.56 GPRESSAVG: 1651100 660.973 60.509 115.398 48.2179 426.354 196.327 108.869 185.556 -1179.17 ENERGY: 1651100 6417.5487 12276.4395 5034.2820 242.9041 -113388.8538 1063.1687 3.8854 0.0000 35237.0688 -53113.5566 308.7253 -88350.6253 -52924.8300 309.5408 -12280.2164 -20.4657 453799.4727 -32.9718 -30.6144 SMD 1651200 -16.0669 -6.33818 -11.4372 0 -0 105.321 PRESSURE: 1651200 -11884.5 432.427 -19.4933 432.427 -11808 50.7797 -9.22379 35.3179 -12883.9 GPRESSURE: 1651200 550.427 109.89 -53.1212 157.971 366.909 38.6317 22.2157 101.271 -1113.36 PRESSAVG: 1651200 639.419 95.6199 31.1516 95.6199 572.391 140.187 41.7519 130.618 -1131.68 GPRESSAVG: 1651200 638.413 74.6792 14.5076 90.4704 567.097 137.482 48.9523 139.231 -1137.53 ENERGY: 1651200 6368.1892 12297.2330 5069.5082 257.3942 -113497.1304 1186.3630 3.9654 0.0000 35241.9609 -53072.5166 308.7681 -88314.4775 -52883.4529 309.3309 -12192.1472 -65.3397 453702.7415 26.7100 22.6592 LDB: ============= START OF LOAD BALANCING ============== 8994.52 LDB: ============== END OF LOAD BALANCING =============== 8994.52 SMD 1651300 -15.7323 -5.98958 -11.3296 0 -0 67.6113 PRESSURE: 1651300 -11414.5 -95.3316 -16.0616 -95.3316 -11220.1 85.6545 -0.633966 64.1548 -13315.1 GPRESSURE: 1651300 953.233 70.9648 211.245 -37.9056 1156.87 64.388 86.6679 46.6499 -1022.75 PRESSAVG: 1651300 549.238 80.0402 111.881 80.0402 632.719 54.2972 127.091 32.3878 -1142.61 GPRESSAVG: 1651300 551.099 95.2028 117.178 78.3152 631.529 60.1617 113.769 25.0675 -1139.59 ENERGY: 1651300 6394.8758 12316.0464 5034.7988 261.0306 -113686.8187 1309.8791 3.6790 0.0000 35311.7852 -53054.7238 309.3799 -88366.5090 -52861.2853 309.8979 -11983.2237 362.4504 454315.8180 13.1169 14.3448 LDB: ============= START OF LOAD BALANCING ============== 8996.81 LDB: TIME 8996.82 LOAD: AVG 1.50786 MAX 1.56925 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22539 LDB: TIME 8996.82 LOAD: AVG 1.50786 MAX 1.56925 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22539 LDB: ============== END OF LOAD BALANCING =============== 8996.82 SMD 1651400 -16.1107 -5.89549 -11.6571 0 -0 181.027 PRESSURE: 1651400 -11262.7 255.299 -128.361 255.299 -11322.5 -61.4717 -118.077 -84.7767 -13366.9 GPRESSURE: 1651400 1033.79 138.219 -52.1741 221.493 812.648 47.2887 42.4834 47.9329 -1286.55 PRESSAVG: 1651400 656.588 158.779 93.8921 158.779 512.125 58.7751 107.115 36.7122 -1209.37 GPRESSAVG: 1651400 654.309 161.769 94.9325 176.154 513.949 63.9169 106.474 34.2237 -1214.83 ENERGY: 1651400 6383.9838 12260.6018 5084.7598 260.8360 -113422.2254 1149.6097 3.8753 0.0000 35244.8273 -53033.7318 308.7933 -88278.5591 -52843.9492 309.4034 -11984.0571 186.6311 454385.2875 -13.5540 -15.5243 SMD 1651500 -16.2416 -6.05348 -11.2882 0 -0 52.5158 PRESSURE: 1651500 -11515.7 197.179 -69.4651 197.179 -11485.8 -17.5237 -57.4387 -34.6744 -12902.5 GPRESSURE: 1651500 820.642 105.002 101.311 141.513 865.014 158.097 141.466 168.482 -745.44 PRESSAVG: 1651500 405.907 151.237 123.965 151.237 595.325 20.355 133.86 -0.885761 -1009.98 GPRESSAVG: 1651500 405.39 145.904 131.313 150.047 600.224 17.7935 139.21 -4.96415 -1012.8 ENERGY: 1651500 6380.4692 12242.0059 5051.3303 258.4040 -113654.9091 1338.7984 2.9208 0.0000 35295.6566 -53085.3238 309.2386 -88380.9804 -52899.5888 309.6291 -11967.9804 313.4055 453817.4014 -2.9143 -2.3949 SMD 1651600 -16.0248 -5.91612 -11.3653 0 -0 78.9527 PRESSURE: 1651600 -12321.6 234.719 439.438 234.719 -11634.9 -310.378 455.091 -329.402 -13741.2 GPRESSURE: 1651600 107.613 145.593 264.714 11.847 526.364 92.2847 260.438 -121.984 -1848.53 PRESSAVG: 1651600 549.406 126.084 74.0863 126.084 615.314 -62.1931 89.2182 -78.6781 -1177.07 GPRESSAVG: 1651600 547.842 125.316 74.2391 127.212 614.002 -49.753 87.2484 -67.1481 -1173.37 ENERGY: 1651600 6490.2033 12298.0687 5070.7736 280.4396 -113368.5144 983.9548 3.8481 0.0000 35219.8552 -53021.3711 308.5745 -88241.2263 -52841.0349 309.1843 -12565.8972 -404.8500 455185.3703 -4.1166 -3.8408 SMD 1651700 -16.0399 -6.28768 -11.1121 0 0 -9.35925 PRESSURE: 1651700 -11886.5 -103.977 268.582 -103.977 -11518.3 -336.221 284.671 -362.473 -13163.3 GPRESSURE: 1651700 476.429 7.79762 184.759 -27.5111 777.843 -127.438 177.654 -171.254 -824.092 PRESSAVG: 1651700 591.651 145.685 113.999 145.685 548.958 51.7692 129.381 25.8668 -1067.26 GPRESSAVG: 1651700 595.566 148.38 112.836 137.45 541.13 36.8434 133.412 32.8123 -1066.54 ENERGY: 1651700 6532.3206 12216.1825 5086.5674 251.7080 -113666.3717 1389.2426 4.1311 0.0000 35258.4334 -52927.7861 308.9125 -88186.2194 -52742.7091 309.3330 -12189.4022 143.3934 453694.9900 24.4497 23.3867 SMD 1651800 -15.5689 -6.16433 -11.2124 0 -0 25.1589 PRESSURE: 1651800 -11851.8 78.9216 291.834 78.9216 -11621.7 -695.316 298.988 -725.775 -13188.3 GPRESSURE: 1651800 557.622 -55.9606 223.394 65.4598 646.476 -285.33 255.968 -284.741 -882.701 PRESSAVG: 1651800 551.984 86.9145 188.681 86.9145 525.633 -2.05486 200.72 -30.6034 -1125.58 GPRESSAVG: 1651800 547.49 75.14 174.842 98.4581 531.877 -1.23378 198.59 -45.6031 -1131.48 ENERGY: 1651800 6544.9555 12217.8746 5010.5310 255.8138 -113436.8124 1186.5835 3.9273 0.0000 35353.8799 -52863.2467 309.7487 -88217.1267 -52673.8855 309.8196 -12220.6083 107.1323 453976.3405 -15.9861 -17.3699 SMD 1651900 -15.5576 -6.75898 -11.1496 0 -0 2.9899 PRESSURE: 1651900 -11590.9 -105.861 -23.7309 -105.861 -11941.7 -119.452 -25.5767 -143.485 -12800.7 GPRESSURE: 1651900 609.237 -82.3297 139.78 -30.0646 533.207 -26.506 -24.9152 -12.6122 -1201.27 PRESSAVG: 1651900 518.7 35.353 80.9921 35.353 588.023 -46.5467 82.6045 -73.1806 -1049.98 GPRESSAVG: 1651900 524.464 56.8326 96.468 36.6769 586.326 -51.5774 81.3069 -63.1637 -1046.16 ENERGY: 1651900 6460.1509 12279.2800 4996.8332 232.7053 -113381.4309 1113.0766 3.1012 0.0000 35322.2154 -52974.0683 309.4713 -88296.2837 -52791.0346 309.8261 -12111.1193 -19.6073 454287.3998 18.9143 21.5446 SMD 1652000 -15.7517 -6.82113 -10.696 0 0 -154.936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1652000 -11717.5 25.1147 113.194 25.1147 -11295.1 -18.5434 119.532 -43.023 -12580.8 GPRESSURE: 1652000 559.672 -45.6477 206.82 9.00002 729.685 -101.956 22.7253 -43.7089 -680.729 PRESSAVG: 1652000 496.288 37.9651 150.89 37.9651 539.612 9.29952 152.849 -13.3496 -1074.33 GPRESSAVG: 1652000 496.789 32.9662 143.625 18.555 547.871 12.591 155.978 -17.6175 -1073.47 TIMING: 1652000 CPU: 9005.24, 0.022875/step Wall: 9005.24, 0.022875/step, 35.6279 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1652000 6417.6194 12353.9461 4989.0857 252.3031 -113407.3341 1127.8630 2.8097 0.0000 35321.7433 -52941.9638 309.4671 -88263.7071 -52749.3526 309.8391 -11864.4517 202.8761 454460.5544 -12.8105 -9.6047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1652000 WRITING COORDINATES TO DCD FILE AT STEP 1652000 WRITING COORDINATES TO RESTART FILE AT STEP 1652000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1652000 FINISHED WRITING RESTART VELOCITIES SMD 1652100 -15.9709 -6.74884 -10.9922 0 0 -52.4034 PRESSURE: 1652100 -11493.2 58.0406 -262.63 58.0406 -11642.7 520.385 -255.662 493.328 -12973.7 GPRESSURE: 1652100 798.892 55.2717 -158.977 153.726 557.941 542.805 -189.02 288.948 -682.56 PRESSAVG: 1652100 511.441 -19.7922 -8.26185 -19.7922 657.392 -43.5042 -0.0211675 -67.9761 -1174.89 GPRESSAVG: 1652100 509.044 -22.657 -6.62294 -10.9538 652.296 -41.2529 -0.447808 -68.058 -1170.51 ENERGY: 1652100 6418.6832 12380.6764 4940.1828 248.5673 -113527.6420 1278.0902 3.0832 0.0000 35280.6565 -52977.7024 309.1072 -88258.3589 -52785.3590 309.8095 -12036.5567 224.7579 454804.3017 -2.0198 -3.0580 SMD 1652200 -15.9701 -6.29981 -11.3013 0 -0 54.6385 PRESSURE: 1652200 -11670.5 -259.764 186.356 -259.764 -11274 -79.9325 191.164 -102.101 -13176.3 GPRESSURE: 1652200 540.743 -86.1522 67.9738 67.3802 877.923 -54.3819 164.781 168.044 -1012.78 PRESSAVG: 1652200 593.178 52.45 167.047 52.45 574.922 97.446 172.179 73.9861 -1195.65 GPRESSAVG: 1652200 593.426 55.7056 164.781 44.5324 574.819 98.1503 170.261 76.6454 -1196.81 ENERGY: 1652200 6407.5771 12236.3302 4988.4749 247.2268 -113439.9265 1298.5572 2.5808 0.0000 35198.3141 -53060.8654 308.3857 -88259.1795 -52872.2973 309.6224 -12040.2826 135.2937 454807.5555 -9.1837 -9.5226 SMD 1652300 -15.9832 -6.03548 -11.3551 0 -0 73.0006 PRESSURE: 1652300 -11257.2 322.169 388.148 322.169 -11915.6 1.65203 385.79 -18.7033 -13455.6 GPRESSURE: 1652300 720.454 88.2189 135.952 291.322 197.78 101.57 392.219 90.437 -1294.3 PRESSAVG: 1652300 617.023 68.9272 117.999 68.9272 458.63 54.55 121.276 35.3216 -1063.79 GPRESSAVG: 1652300 624.504 72.1697 117.49 72.5739 457.55 51.7524 115.163 43.7935 -1069.04 ENERGY: 1652300 6445.4234 12163.7314 4988.2665 258.1978 -113455.2885 1103.0992 3.2320 0.0000 35402.3784 -53090.9600 310.1736 -88493.3383 -52900.9329 309.4179 -12209.4813 -125.3560 454058.6380 3.9550 4.3368 SMD 1652400 -16.2483 -6.53141 -11.4268 0 -0 97.5366 PRESSURE: 1652400 -11116.1 -96.2377 126.499 -96.2377 -12127 -87.5998 125.169 -103.813 -13229.1 GPRESSURE: 1652400 874.716 -123.125 343.993 -227.89 424.131 -110.08 158.852 -63.9267 -875.239 PRESSAVG: 1652400 718.691 62.3361 114.726 62.3361 459.001 32.5676 113.129 15.0832 -1115.75 GPRESSAVG: 1652400 715.684 51.6233 108.661 63.3879 463.07 36.7412 115.767 -2.79977 -1109.95 ENERGY: 1652400 6374.2842 12314.5122 5000.2551 265.4512 -113255.9107 1016.3025 2.2744 0.0000 35246.0653 -53036.7658 308.8041 -88282.8310 -52845.5378 309.4833 -12157.4246 141.2026 454757.6188 20.6458 22.9362 SMD 1652500 -16.1867 -6.71562 -11.0519 0 0 -33.024 PRESSURE: 1652500 -11802.9 64.4995 257.788 64.4995 -12192.1 -92.8622 259.727 -104.982 -13249.5 GPRESSURE: 1652500 397.656 118.269 298.777 81.6165 216.803 -44.9983 311.463 151.673 -986.086 PRESSAVG: 1652500 724.592 21.6717 133.544 21.6717 468.369 60.9771 136.924 48.4838 -1237.3 GPRESSAVG: 1652500 720.489 25.2133 138.101 24.6155 469.088 56.3047 153.906 59.418 -1239.81 ENERGY: 1652500 6492.5335 12215.5702 5006.6241 253.7322 -113510.3201 1137.1211 1.7513 0.0000 35394.8641 -53008.1235 310.1078 -88402.9875 -52813.2534 309.2693 -12414.8432 -123.8756 454873.9585 -14.7784 -16.7447 SMD 1652600 -15.5703 -6.85641 -10.8778 0 0 -93.863 PRESSURE: 1652600 -11742.7 -175.858 86.3806 -175.858 -11909.3 51.4724 86.8491 43.1153 -13922.6 GPRESSURE: 1652600 632.5 150.091 128.559 -379.929 435.642 -189.961 57.6292 163.296 -1720.5 PRESSAVG: 1652600 730.249 0.885804 135.543 0.885804 544.516 91.735 141.145 80.8561 -1293.67 GPRESSAVG: 1652600 731.156 -3.97632 145.19 6.89035 543.711 86.1627 122.339 74.4812 -1297.59 ENERGY: 1652600 6518.0337 12150.4590 4980.7983 244.1912 -113152.8093 1023.9030 1.8927 0.0000 35325.4601 -52908.0714 309.4997 -88233.5314 -52721.2985 309.3055 -12524.8610 -217.4513 455255.7018 -6.3034 -7.5738 SMD 1652700 -14.9359 -7.04945 -11.1796 0 -0 10.645 PRESSURE: 1652700 -11510.8 -325.926 97.1934 -325.926 -11756.7 91.2949 93.0349 85.7681 -13972.5 GPRESSURE: 1652700 846.409 -274.548 198.18 -75.677 288.879 90.584 249.598 103.796 -1513.18 PRESSAVG: 1652700 700.9 -83.1526 155.968 -83.1526 524.597 37.2347 153.12 31.5923 -1257.01 GPRESSAVG: 1652700 701.616 -71.2772 137.429 -86.0995 518.587 36.1602 149.772 42.8463 -1251.68 ENERGY: 1652700 6511.8974 12210.1138 5051.4992 266.6130 -113162.1631 1061.4499 3.7133 0.0000 35163.5940 -52893.2824 308.0815 -88056.8765 -52709.8700 309.6238 -12413.3272 -125.9648 455335.9644 -10.5052 -10.4938 SMD 1652800 -14.8735 -7.39543 -11.265 0 -0 39.9575 PRESSURE: 1652800 -11591.8 -205.503 351.372 -205.503 -11660.6 323.389 345.019 322.242 -13228.7 GPRESSURE: 1652800 810.516 -111.568 247.878 -33.1367 521.201 322.634 368.816 408.978 -993.129 PRESSAVG: 1652800 720.029 -91.1261 183.589 -91.1261 420.419 69.1222 179.368 65.3538 -1162.69 GPRESSAVG: 1652800 715.11 -102.523 190.21 -94.142 420.354 66.3369 191.9 65.8162 -1165.06 ENERGY: 1652800 6474.2130 12151.2494 5066.3085 287.6107 -113335.1444 1144.8568 2.9771 0.0000 35332.9135 -52875.0155 309.5650 -88207.9290 -52689.1947 308.9551 -12160.3336 112.8627 455492.1100 -7.4140 -9.8638 SMD 1652900 -14.9429 -7.40914 -11.4232 0 -0 94.5601 PRESSURE: 1652900 -11261.9 -81.0615 263.63 -81.0615 -11565.3 243.849 256.971 240.755 -12891.7 GPRESSURE: 1652900 749.959 -181.518 357.573 -92.4386 728.152 174.741 165.704 86.5495 -1057.64 PRESSAVG: 1652900 649.825 -112.02 220.681 -112.02 473.397 53.1136 215.05 48.7169 -1233.55 GPRESSAVG: 1652900 646.294 -106.89 218.008 -116.691 480.991 67.2566 219.113 36.4741 -1238.99 ENERGY: 1652900 6430.9551 12357.6697 5006.4327 254.0484 -113627.9128 1284.9404 2.7998 0.0000 35446.0962 -52844.9705 310.5566 -88291.0667 -52661.2312 309.3624 -11906.3129 140.1578 454930.0458 -36.7765 -37.2365 SMD 1653000 -15.1028 -7.21179 -11.1257 0 0 -9.12298 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1653000 -12050 -229.135 344.043 -229.135 -11894.7 164.966 343.372 169.152 -13631.4 GPRESSURE: 1653000 120.215 -97.317 350.223 -280.186 200.273 -169.163 348.85 -77.5154 -1392.35 PRESSAVG: 1653000 665.305 -104.879 194 -104.879 648.3 28.8581 189.576 28.7328 -1230.48 GPRESSAVG: 1653000 672.688 -90.0506 197.512 -102.078 645.697 14.3988 178.161 38.4198 -1226.51 TIMING: 1653000 CPU: 9028.11, 0.0228764/step Wall: 9028.11, 0.0228764/step, 35.6236 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1653000 6385.1963 12201.3506 5077.5593 258.1749 -113236.0298 1087.7940 1.6390 0.0000 35364.2455 -52860.0702 309.8395 -88224.3157 -52668.4566 310.0684 -12525.3629 -357.2880 456579.6705 27.7083 30.6233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1653000 WRITING COORDINATES TO DCD FILE AT STEP 1653000 WRITING COORDINATES TO RESTART FILE AT STEP 1653000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1653000 FINISHED WRITING RESTART VELOCITIES SMD 1653100 -15.4571 -6.65867 -10.8868 0 0 -92.4627 PRESSURE: 1653100 -11076 -307.275 124.385 -307.275 -11751 206.217 118.966 203.24 -13083.6 GPRESSURE: 1653100 1043.73 -290.743 136.672 -97.492 747.313 99.446 36.6297 -10.6851 -910.481 PRESSAVG: 1653100 688.852 -108.958 96.1148 -108.958 575.539 -1.42574 91.3931 1.02521 -1265.67 GPRESSAVG: 1653100 691.561 -115.463 95.9567 -106.971 581.6 -8.30601 92.3413 3.33482 -1263.71 ENERGY: 1653100 6335.5062 12240.1102 5031.6382 256.0698 -113514.9193 1169.7626 2.2377 0.0000 35497.6213 -52981.9733 311.0081 -88479.5946 -52786.8206 310.1768 -11970.2049 293.5221 454432.5861 -0.4262 3.1491 SMD 1653200 -15.3989 -6.15706 -11.0683 0 0 -29.7616 PRESSURE: 1653200 -11726.1 -382.124 35.2571 -382.124 -11956.9 372.861 36.1411 352.331 -13293.3 GPRESSURE: 1653200 472.497 -129.985 57.4881 -253.736 421.9 276.224 -53.1289 316.521 -975.212 PRESSAVG: 1653200 728.625 -80.8448 191.066 -80.8448 615.826 88.8592 185.263 76.6075 -1399.46 GPRESSAVG: 1653200 730.439 -81.8484 194.507 -80.2956 603.426 106.882 190.641 61.5316 -1397.25 ENERGY: 1653200 6355.1500 12323.7433 5061.5743 246.5900 -113362.2689 1056.5947 3.3844 0.0000 35344.1934 -52971.0390 309.6638 -88315.2323 -52779.8968 309.0417 -12325.4125 -26.9383 454809.3572 -18.3367 -21.1297 SMD 1653300 -15.7902 -5.95999 -10.8811 0 0 -95.1606 PRESSURE: 1653300 -11774.4 -47.4286 -81.4685 -47.4286 -11937.4 -37.6144 -79.5927 -58.5962 -13894.5 GPRESSURE: 1653300 569.372 69.0035 -48.3263 -0.0499767 629.28 15.8227 1.87567 61.3651 -1463.82 PRESSAVG: 1653300 672.633 -70.8584 74.3682 -70.8584 606.012 144.956 75.3588 125.233 -1292.71 GPRESSAVG: 1653300 673.067 -69.7804 80.2302 -74.0873 607.773 142.999 76.69 141.152 -1282.9 ENERGY: 1653300 6415.4634 12324.6786 5011.9632 249.4620 -113705.2893 1302.5407 2.8612 0.0000 35356.2717 -53042.0485 309.7697 -88398.3202 -52857.5065 310.0615 -12535.4372 -88.3892 455806.6320 -4.6892 -0.6873 SMD 1653400 -15.9191 -6.2022 -10.984 0 0 -59.7513 PRESSURE: 1653400 -12071 -243.38 -17.3663 -243.38 -11510.9 114.011 -12.1957 91.0933 -13709.3 GPRESSURE: 1653400 561.226 77.9332 161.051 37.5116 683.651 26.9362 -28.1081 -23.0234 -1411.11 PRESSAVG: 1653400 616.299 -1.83816 80.8736 -1.83816 622.385 33.471 84.6353 9.9226 -1218.89 GPRESSAVG: 1653400 614.062 -5.7125 81.211 3.85467 623.772 32.4638 84.7152 5.20409 -1223.43 ENERGY: 1653400 6435.7412 12343.0937 5035.9731 226.7889 -113920.0330 1475.2392 2.8609 0.0000 35266.4087 -53133.9273 308.9823 -88400.3360 -52942.1190 309.2837 -12430.4057 -55.4096 455310.7266 6.5990 4.8022 SMD 1653500 -16.1817 -6.65607 -11.227 0 -0 24.3217 PRESSURE: 1653500 -12008.2 -458.046 160.431 -458.046 -11663.4 195.821 162.867 175.607 -13432.5 GPRESSURE: 1653500 269.289 171.691 391.835 -63.262 322.75 169.186 211.471 167.814 -1250.71 PRESSAVG: 1653500 675.512 -47.3098 91.8359 -47.3098 568.836 40.7937 94.2226 22.2315 -1123.86 GPRESSAVG: 1653500 665.349 -37.9197 76.0412 -43.1564 565.607 45.066 100.444 15.3953 -1131.4 ENERGY: 1653500 6446.2792 12248.0038 4976.4853 260.8285 -113205.5358 915.3369 2.9840 0.0000 35249.6499 -53105.9681 308.8355 -88355.6180 -52919.0973 309.2175 -12368.0316 -219.5586 456869.1209 40.1634 33.1855 SMD 1653600 -16.2832 -6.50779 -10.5519 0 0 -210.564 PRESSURE: 1653600 -10989.4 -388.799 146.505 -388.799 -11748.4 202.304 152.66 188.026 -12735.3 GPRESSURE: 1653600 1052.08 -118.841 134.12 -185.482 381.209 123.86 195.762 121.126 -749.132 PRESSAVG: 1653600 695.813 -0.894213 109.546 -0.894213 449.026 82.9536 114.598 62.198 -1184.67 GPRESSAVG: 1653600 694.624 -8.78134 131.334 -11.1256 449.984 82.9344 101.274 68.969 -1186.59 ENERGY: 1653600 6414.8589 12362.6265 4993.8215 251.9942 -113667.4920 1350.8216 2.9364 0.0000 35163.9652 -53126.4678 308.0848 -88290.4330 -52935.6679 309.0097 -11824.3459 228.0511 455575.1803 -13.2762 -13.9948 SMD 1653700 -16.0813 -6.68402 -10.9915 0 0 -58.2 PRESSURE: 1653700 -11406.9 -362.764 110.72 -362.764 -11722.8 -14.6531 121.536 -26.1588 -13648.8 GPRESSURE: 1653700 605.264 -95.7134 37.7087 -111.221 383.116 23.5373 135.824 -170.1 -1560.38 PRESSAVG: 1653700 697.382 -61.1286 101.969 -61.1286 509.124 86.9461 110.733 73.7812 -1205.57 GPRESSAVG: 1653700 705.586 -64.305 81.8218 -63.2022 506.96 91.0456 107.869 71.7925 -1199.89 ENERGY: 1653700 6418.8233 12244.9729 4995.3230 255.4248 -113557.4678 1209.5028 2.0768 0.0000 35169.4773 -53261.8670 308.1331 -88431.3443 -53077.7962 309.0972 -12259.4919 -190.6659 455822.2499 0.3104 4.2175 SMD 1653800 -15.841 -6.6846 -11.2317 0 -0 24.8946 PRESSURE: 1653800 -10866.2 -166.093 48.5289 -166.093 -11229.5 -159.899 57.1729 -175.164 -13126.7 GPRESSURE: 1653800 964.38 36.2233 -84.624 -260.312 919.133 -146.465 -12.7578 -237.354 -1129.65 PRESSAVG: 1653800 689.775 -67.2101 23.9609 -67.2101 652.413 -9.08333 33.6498 -22.3747 -1319.1 GPRESSAVG: 1653800 685.863 -61.422 36.159 -62.8499 653.352 -12.759 38.267 -31.1653 -1316.89 ENERGY: 1653800 6399.7126 12321.0673 5074.2778 243.0998 -113189.5894 1046.8266 4.3367 0.0000 34948.4082 -53151.8605 306.1962 -88100.2687 -52962.0505 308.0962 -11740.7970 251.2868 456062.8956 7.6945 7.4417 SMD 1653900 -15.6032 -6.51796 -11.0578 0 0 -35.8522 PRESSURE: 1653900 -11698.3 226.241 215.81 226.241 -11656.2 92.1242 234.243 70.1089 -13373.6 GPRESSURE: 1653900 430.939 1.34338 58.7924 126.74 281.599 200.702 193.142 75.8104 -1291.52 PRESSAVG: 1653900 657.255 42.9331 175.558 42.9331 624.08 44.3368 188.115 27.4697 -1232.78 GPRESSAVG: 1653900 663.795 30.6071 173.187 43.1571 623.237 35.9389 196.173 39.928 -1235 ENERGY: 1653900 6523.6779 12199.9960 4974.9745 244.9166 -113517.8933 1239.9636 4.1420 0.0000 35282.2730 -53047.9497 309.1213 -88330.2227 -52868.9782 308.5170 -12242.6709 -192.9955 455167.5841 16.1856 17.3452 SMD 1654000 -15.767 -6.94798 -11.1166 0 0 -15.7697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1654000 -11916.4 -109.913 201.644 -109.913 -11704.5 -320.742 210.266 -338.192 -13362 GPRESSURE: 1654000 425.028 14.4394 138.987 -66.5259 396.343 -201.053 126.425 24.8567 -1454.7 PRESSAVG: 1654000 548.919 -35.2683 109.155 -35.2683 747.291 -22.5831 121.351 -41.4981 -1293.31 GPRESSAVG: 1654000 555.689 -23.3406 104.159 -43.6526 749.504 -12.3574 117.031 -50.9684 -1290.86 TIMING: 1654000 CPU: 9050.94, 0.0228312/step Wall: 9050.94, 0.0228312/step, 35.5469 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1654000 6415.4399 12176.4752 5034.5988 260.9306 -113271.1174 940.0889 1.6456 0.0000 35448.5377 -52993.4007 310.5780 -88441.9384 -52797.3601 309.8648 -12327.6133 -211.1083 455540.1495 0.9662 4.7767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1654000 WRITING COORDINATES TO DCD FILE AT STEP 1654000 WRITING COORDINATES TO RESTART FILE AT STEP 1654000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1654000 FINISHED WRITING RESTART VELOCITIES SMD 1654100 -15.9573 -6.74091 -10.8743 0 0 -100.282 PRESSURE: 1654100 -11142.3 -18.5324 526.803 -18.5324 -11560.4 -119.156 531.77 -146.413 -12719.9 GPRESSURE: 1654100 1195.28 79.1565 286.208 -38.7577 642.714 -35.8606 358.256 147.241 -696.828 PRESSAVG: 1654100 515.021 20.7049 168.155 20.7049 607.74 -37.3087 177.617 -59.0248 -1178.15 GPRESSAVG: 1654100 517.643 11.9525 171.339 32.0326 603.407 -36.8271 172.723 -46.8853 -1178.13 ENERGY: 1654100 6400.1796 12206.5424 5056.1922 262.1096 -113404.2165 1243.0583 2.5919 0.0000 35254.9767 -52978.5656 308.8822 -88233.5423 -52788.0905 309.4699 -11807.5339 380.3880 456317.5150 -18.4639 -19.0279 SMD 1654200 -15.5679 -6.42999 -11.1171 0 0 -16.2926 PRESSURE: 1654200 -11791.4 32.2807 336.552 32.2807 -11020.1 -227.956 348.134 -258.832 -13310.6 GPRESSURE: 1654200 680.126 169.728 324.689 63.3348 952.498 -78.3706 299.68 -108.28 -887.215 PRESSAVG: 1654200 565.125 -42.5148 155.235 -42.5148 639.666 -61.0504 160.883 -92.3479 -1134.41 GPRESSAVG: 1654200 552.87 -31.7782 152.759 -47.9642 641.143 -63.1616 156.527 -102.04 -1132.02 ENERGY: 1654200 6479.5994 12227.7520 5018.4518 241.7580 -113281.6554 1146.1704 3.9497 0.0000 35184.0040 -52979.9701 308.2604 -88163.9741 -52790.7309 309.3874 -12040.7289 248.4698 456935.1326 23.4614 20.6640 SMD 1654300 -15.2753 -6.74547 -10.9533 0 0 -73.5327 PRESSURE: 1654300 -12207.7 57.3226 -42.028 57.3226 -12136.1 63.9214 -28.0856 29.1413 -14398.7 GPRESSURE: 1654300 101.293 20.9081 -189.704 30.9579 -73.0898 23.655 -159.284 227.903 -2035.77 PRESSAVG: 1654300 490.188 -22.3982 104.287 -22.3982 731.848 -33.6475 117.918 -67.0202 -1279.49 GPRESSAVG: 1654300 494.132 -21.669 106.837 -20.011 735.778 -40.3575 124.397 -67.5483 -1294.6 ENERGY: 1654300 6561.1690 12316.4581 5031.1050 248.5652 -112954.6805 712.2160 5.0120 0.0000 35158.6671 -52921.4881 308.0384 -88080.1552 -52737.2690 308.8882 -12914.1358 -669.1879 457637.0337 -19.1514 -21.5638 SMD 1654400 -15.9603 -7.1383 -11.0072 0 0 -55.1685 PRESSURE: 1654400 -11967 193.118 146.142 193.118 -11604.7 37.401 160.038 3.09997 -14120.4 GPRESSURE: 1654400 240.275 280.108 52.2394 99.3876 388.823 107.592 124.665 179.735 -1756.3 PRESSAVG: 1654400 558.454 -17.0069 123.729 -17.0069 749.684 97.3261 135.316 59.516 -1252.89 GPRESSAVG: 1654400 551.088 -19.6114 128.214 -27.3631 743.237 99.7583 130.151 63.8335 -1245.76 ENERGY: 1654400 6342.2946 12313.6737 5043.4809 253.6223 -113116.5547 998.7048 4.0644 0.0000 35301.3265 -52859.3874 309.2883 -88160.7139 -52670.6669 309.3300 -12564.0250 -375.7340 457945.8945 18.4170 16.1892 SMD 1654500 -15.6961 -7.104 -10.9102 0 0 -89.2038 PRESSURE: 1654500 -11596.4 422.145 436.622 422.145 -11291.3 -154.766 444.496 -196.143 -12958.2 GPRESSURE: 1654500 546.209 177.231 233.562 348.27 844.599 -9.2119 217.248 -26.1196 -786.658 PRESSAVG: 1654500 455.009 -0.670685 150.003 -0.670685 616.784 -21.0253 161.706 -57.0209 -1182.3 GPRESSAVG: 1654500 454.886 -2.4607 150.608 17.3083 620.589 -17.5083 172.584 -58.5466 -1188.91 ENERGY: 1654500 6362.4733 12258.1896 5073.8285 254.3250 -113428.6857 1318.4535 5.9449 0.0000 35212.5168 -52942.9543 308.5102 -88155.4710 -52759.0296 309.2099 -11948.6206 201.3835 457371.3057 -36.8346 -37.8124 SMD 1654600 -15.4448 -6.90249 -11.4262 0 -0 89.6894 PRESSURE: 1654600 -11526.7 427.442 104.084 427.442 -10771.7 -289.605 112.678 -318.497 -13246.5 GPRESSURE: 1654600 452.813 268.592 -94.5996 279.767 1127.9 -283.661 97.3159 -229.087 -1060.48 PRESSAVG: 1654600 475.308 144.76 121.31 144.76 682.515 -108.095 130.351 -143.572 -1181.45 GPRESSAVG: 1654600 478.331 148.801 108.029 130.824 685.089 -105.142 134.43 -144.186 -1169.74 ENERGY: 1654600 6404.3815 12199.5926 5046.4537 246.9089 -113474.7751 1340.3280 3.3909 0.0000 35211.5333 -53022.1862 308.5016 -88233.7195 -52841.7764 308.4675 -11848.2830 173.4110 457542.8731 -7.8752 -2.1053 SMD 1654700 -15.3663 -6.73954 -11.4276 0 -0 89.819 PRESSURE: 1654700 -11748.5 344.621 -21.6477 344.621 -12089.1 -348.249 -5.16833 -372.1 -14039.3 GPRESSURE: 1654700 235.49 363.887 51.0669 481.626 249.065 -66.8136 75.8821 -199.345 -1893.81 PRESSAVG: 1654700 562.013 150.07 86.1953 150.07 680.526 -76.922 99.222 -101.968 -1276.35 GPRESSAVG: 1654700 564.851 139.178 91.6994 152.813 683.508 -74.1164 101.474 -107.177 -1272.33 ENERGY: 1654700 6460.4370 12101.8896 5084.4286 240.8047 -113419.3510 1300.7355 3.9313 0.0000 35221.7318 -53005.3925 308.5909 -88227.1243 -52820.0860 309.6662 -12625.6280 -469.7533 457818.4466 -11.2693 -7.9914 SMD 1654800 -15.2161 -6.24892 -11.4208 0 -0 87.1176 PRESSURE: 1654800 -12109.7 371.211 208.341 371.211 -11410.8 -140.312 224.761 -160.165 -13921.7 GPRESSURE: 1654800 457.86 222.133 308.44 136.73 787.837 0.292773 369.556 7.95583 -1707.15 PRESSAVG: 1654800 569.599 79.1307 52.7479 79.1307 630.662 59.1919 69.6545 37.2522 -1220.75 GPRESSAVG: 1654800 567.161 81.2027 64.2962 83.0702 632.44 52.2919 61.8699 40.7899 -1226.07 ENERGY: 1654800 6402.0240 12358.1241 5078.1465 237.5016 -113466.8447 1264.7574 4.1782 0.0000 35251.7169 -52870.3960 308.8536 -88122.1129 -52678.2494 309.0169 -12480.7255 -153.8170 457811.9209 -6.8313 -8.8222 SMD 1654900 -15.5178 -5.84979 -10.817 0 0 -122.961 PRESSURE: 1654900 -11660.7 146.13 13.5155 146.13 -11202.2 -174.146 33.9888 -193.435 -13437.2 GPRESSURE: 1654900 600.479 35.4636 74.4909 -9.75425 915.027 -267.4 183.903 -116.36 -1047.31 PRESSAVG: 1654900 548.697 150.917 70.5917 150.917 681.466 54.5839 88.7474 33.8003 -1291.38 GPRESSAVG: 1654900 551.026 151.693 58.0467 153.203 675.029 50.5275 85.5745 47.3535 -1298.27 ENERGY: 1654900 6396.1479 12268.1759 5129.2031 265.4988 -113485.9041 1309.2140 3.2373 0.0000 35183.6530 -52930.7742 308.2573 -88114.4272 -52740.7645 309.5056 -12100.0314 156.0663 456349.9407 -20.4050 -24.0719 SMD 1655000 -15.6272 -6.04435 -10.715 0 0 -158.748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1655000 -10962 -68.5413 -90.506 -68.5413 -11272.5 8.19425 -71.4248 -7.79795 -13407.3 GPRESSURE: 1655000 1142.59 -80.7368 75.3119 -233.081 1007.29 -43.44 -10.2647 -21.976 -935.376 PRESSAVG: 1655000 570.294 74.6795 3.18149 74.6795 588.322 22.5112 24.2698 2.89601 -1264.57 GPRESSAVG: 1655000 569.096 67.7298 8.50008 70.9354 588.358 19.8534 22.6418 -9.72307 -1263.39 TIMING: 1655000 CPU: 9073.9, 0.0229518/step Wall: 9073.9, 0.0229518/step, 35.7283 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1655000 6387.2514 12292.1917 5010.8815 231.5830 -113450.0187 1342.3792 2.4390 0.0000 35265.6502 -52917.6427 308.9757 -88183.2929 -52728.0706 309.3501 -11880.6027 404.8344 456016.9829 -35.3175 -35.3111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1655000 WRITING COORDINATES TO DCD FILE AT STEP 1655000 WRITING COORDINATES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART VELOCITIES SMD 1655100 -15.9475 -6.83826 -10.9829 0 0 -66.0546 PRESSURE: 1655100 -11952.6 241.947 127.001 241.947 -11805.1 -76.9537 144.833 -90.014 -13328.8 GPRESSURE: 1655100 243.561 123.407 38.774 96.0171 432.029 -75.7029 -0.377511 0.0805577 -1327.56 PRESSAVG: 1655100 708.441 88.4995 -65.2346 88.4995 603.669 -43.4428 -46.0585 -55.345 -1279.63 GPRESSAVG: 1655100 703.578 94.3803 -69.8073 93.0187 602.119 -33.8975 -48.2212 -66.7892 -1273.24 ENERGY: 1655100 6431.5732 12304.7592 5040.3954 262.0193 -113145.3381 1015.5962 2.2160 0.0000 35203.2352 -52885.5437 308.4289 -88088.7788 -52698.9546 309.6112 -12362.1416 -217.3241 456724.8459 10.8269 10.8181 SMD 1655200 -15.479 -7.17701 -10.6066 0 0 -197.106 PRESSURE: 1655200 -11177.4 346.156 110.106 346.156 -11202.1 -214.565 129.39 -239.159 -12557.8 GPRESSURE: 1655200 951.51 321.114 -130.022 189.585 1122.94 -51.8271 113.088 24.0408 -623.371 PRESSAVG: 1655200 457.614 89.8188 0.0135007 89.8188 671.843 53.4853 17.7268 35.8777 -1174.08 GPRESSAVG: 1655200 463.861 90.4339 -8.34091 90.4084 671.524 52.4123 14.6468 52.8315 -1180.23 ENERGY: 1655200 6406.4405 12321.5808 5019.5183 244.9635 -113631.6959 1437.7665 3.3702 0.0000 35272.7987 -52925.2573 309.0383 -88198.0560 -52741.8852 310.2695 -11645.7984 483.6934 455727.0122 -14.8753 -14.9476 LDB: ============= START OF LOAD BALANCING ============== 9086.13 LDB: ============== END OF LOAD BALANCING =============== 9086.13 SMD 1655300 -15.2588 -6.93447 -10.9593 0 0 -74.9454 PRESSURE: 1655300 -12125.1 50.496 -67.5762 50.496 -11883.1 166.604 -49.1098 145.797 -13997.2 GPRESSURE: 1655300 35.1605 106.228 107.399 -91.7337 334.912 255.185 22.6147 193.112 -1830.46 PRESSAVG: 1655300 604.815 20.6585 19.432 20.6585 623.075 95.9339 38.6854 72.0474 -1204.8 GPRESSAVG: 1655300 609.152 18.871 33.8147 24.1531 616.956 89.0483 54.5417 66.4416 -1202.62 ENERGY: 1655300 6490.5835 12130.2986 5019.1775 236.3421 -113039.3452 880.0644 4.3329 0.0000 35390.5995 -52887.9467 310.0704 -88278.5462 -52700.8879 310.1792 -12668.4630 -486.7947 457169.1755 7.6967 7.8292 LDB: ============= START OF LOAD BALANCING ============== 9088.42 LDB: TIME 9088.42 LOAD: AVG 1.49537 MAX 1.55875 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21437 LDB: TIME 9088.42 LOAD: AVG 1.49537 MAX 1.55875 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21437 LDB: ============== END OF LOAD BALANCING =============== 9088.42 SMD 1655400 -15.6741 -6.82604 -11.1521 0 0 -8.31267 PRESSURE: 1655400 -11779 105.678 -13.718 105.678 -11502.5 495.838 4.12177 473.78 -13037.2 GPRESSURE: 1655400 447.38 177.05 -72.6636 148.241 691.134 355.965 73.8172 432.28 -1265.7 PRESSAVG: 1655400 487.176 123.223 -39.6125 123.223 657.926 194.369 -22.6026 175.417 -1125.17 GPRESSAVG: 1655400 480.055 124.619 -45.0345 116.9 661 194.829 -24.627 173.85 -1120.66 ENERGY: 1655400 6427.7078 12285.3008 4971.4250 234.8516 -113129.7515 1085.1667 4.5448 0.0000 35313.7312 -52807.0236 309.3969 -88120.7547 -52616.9586 309.9012 -12106.2161 -42.3970 456628.1818 6.6457 6.7977 SMD 1655500 -15.5734 -6.80722 -11.3559 0 -0 62.1536 PRESSURE: 1655500 -11702.8 79.9823 -106.26 79.9823 -11233.7 295.772 -90.365 266.386 -13268.1 GPRESSURE: 1655500 782.129 50.0772 -34.6282 113.831 706.204 65.4301 -19.6226 -22.9987 -1223.37 PRESSAVG: 1655500 462.239 173.691 107.574 173.691 626.065 204.323 124.014 182.475 -1151.53 GPRESSAVG: 1655500 464.406 170.081 100.906 175.281 627.972 202.968 122.719 182.001 -1153.48 ENERGY: 1655500 6430.4458 12243.2215 4988.7885 266.4581 -113337.4953 1271.5940 4.9928 0.0000 35364.6502 -52767.3445 309.8431 -88131.9947 -52581.4930 310.0374 -12068.1908 88.3205 456826.4454 -21.0745 -20.3677 SMD 1655600 -15.8354 -6.32306 -11.345 0 -0 58.0046 PRESSURE: 1655600 -12030.8 -128.925 -30.9133 -128.925 -12051.7 716.166 -15.1332 698.168 -13189.8 GPRESSURE: 1655600 402.792 -113.606 357.354 18.4233 78.6318 241.509 203.664 332.692 -1043.07 PRESSAVG: 1655600 464.261 20.7859 42.7578 20.7859 645.06 184.154 58.9844 159.73 -1100.71 GPRESSAVG: 1655600 458.998 22.0934 51.7342 13.4598 647.635 168.786 56.7215 157.214 -1098.5 ENERGY: 1655600 6393.7574 12287.0425 5003.6013 253.4950 -112966.6825 875.5596 3.5219 0.0000 35370.2999 -52779.4049 309.8926 -88149.7048 -52595.2480 310.1097 -12424.0915 -187.2168 456996.3611 2.8704 2.7121 SMD 1655700 -15.7375 -6.7663 -11.7304 0 -0 191.558 PRESSURE: 1655700 -11625.5 151.186 16.3055 151.186 -11256.2 499.837 28.8552 479.868 -13484.4 GPRESSURE: 1655700 874.333 191.932 237.689 25.1037 924.208 259.709 -25.4254 87.6891 -1141.41 PRESSAVG: 1655700 549.697 -19.0521 51.974 -19.0521 693.898 130.702 67.1177 112.536 -1300.41 GPRESSAVG: 1655700 554.267 -11.4173 50.6083 -24.9249 692.537 146.153 68.6023 120.944 -1307.98 ENERGY: 1655700 6526.9320 12340.8547 5023.0200 247.3581 -113511.3975 1273.2533 5.4298 0.0000 35291.7662 -52802.7833 309.2045 -88094.5496 -52623.2931 309.8172 -12122.0132 219.0444 455614.3288 -18.9400 -20.3912 SMD 1655800 -15.6952 -6.99725 -11.3591 0 -0 62.2173 PRESSURE: 1655800 -11566.9 218.538 297.339 218.538 -11221.2 -131.548 309.559 -145.226 -13736.7 GPRESSURE: 1655800 628.732 -19.4633 239.227 69.3882 817.639 -216.712 213.415 -65.3431 -1595.48 PRESSAVG: 1655800 579.098 40.7572 43.1504 40.7572 799.732 15.9712 52.5098 -1.64229 -1379.86 GPRESSAVG: 1655800 568.571 30.334 36.9683 51.8452 793.776 25.0285 49.2629 -14.2745 -1374.78 ENERGY: 1655800 6399.6687 12238.8750 5082.1256 257.2593 -113476.3974 1139.5491 3.4539 0.0000 35478.3656 -52877.1002 310.8394 -88355.4659 -52688.1046 310.6504 -12174.9392 -49.7015 455726.9641 -0.3436 -4.1452 SMD 1655900 -15.311 -7.26179 -10.886 0 0 -102.469 PRESSURE: 1655900 -11484.1 261.393 125.74 261.393 -11398.7 -331.158 138.185 -354.188 -13108.4 GPRESSURE: 1655900 722.562 -136.154 178.771 254.094 656.155 -192.858 384.738 30.5519 -1270.61 PRESSAVG: 1655900 579.734 -8.82092 25.2924 -8.82092 686.007 23.5977 37.3464 4.59723 -1213.69 GPRESSAVG: 1655900 592.467 -14.0453 33.5622 -8.98242 681.947 23.289 43.9964 16.1247 -1214.86 ENERGY: 1655900 6340.9541 12084.2252 5040.1322 262.5508 -113689.1164 1224.8913 2.6285 0.0000 35814.3602 -52919.3740 313.7831 -88733.7342 -52724.7984 309.8987 -11997.0740 36.0354 455247.9791 17.3490 19.8497 SMD 1656000 -14.8358 -7.2693 -11.1768 0 0 -1.81818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1656000 -10886.2 615.214 351.031 615.214 -11189.3 -157.997 362.204 -172.152 -13143.1 GPRESSURE: 1656000 942.111 366.405 150.06 274.801 1060.98 157.822 310.006 73.4323 -878.264 PRESSAVG: 1656000 628.837 72.5029 111.177 72.5029 649.615 108.647 122.888 89.5222 -1258.96 GPRESSAVG: 1656000 626.635 82.8566 108.154 75.8309 661.208 104.903 120.114 91.9682 -1258.74 TIMING: 1656000 CPU: 9096.9, 0.0230025/step Wall: 9096.9, 0.0230025/step, 35.8009 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1656000 6323.9353 12185.2707 5016.4669 258.4930 -113557.5199 1397.4015 2.4657 0.0000 35453.1103 -52920.3764 310.6181 -88373.4867 -52729.3382 310.2531 -11739.5492 374.9413 454934.7452 6.4988 9.7011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1656000 WRITING COORDINATES TO DCD FILE AT STEP 1656000 WRITING COORDINATES TO RESTART FILE AT STEP 1656000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1656000 FINISHED WRITING RESTART VELOCITIES SMD 1656100 -14.3553 -7.77508 -11.5821 0 -0 138.655 PRESSURE: 1656100 -11749.1 452.123 -177.935 452.123 -11744.4 -126.782 -166.863 -146.549 -14047.1 GPRESSURE: 1656100 183.999 26.9641 -76.0452 147.565 263.878 48.1699 -233.492 89.4239 -1730.19 PRESSAVG: 1656100 598.746 110.544 85.6679 110.544 609.381 -23.2008 98.4438 -42.2364 -1316.71 GPRESSAVG: 1656100 598.353 103.845 88.8284 106.29 604.445 -21.6319 94.7096 -43.6564 -1310.36 ENERGY: 1656100 6505.4793 12163.9269 5002.2335 270.1033 -113521.8236 1272.7953 2.2554 0.0000 35414.6461 -52890.3838 310.2811 -88305.0299 -52709.9359 310.8279 -12513.5566 -427.4372 455638.2577 -36.1939 -35.8553 SMD 1656200 -14.4094 -7.55651 -11.9287 0 -0 258.716 PRESSURE: 1656200 -11901.2 146.96 -64.8739 146.96 -11445.3 -24.3822 -58.6572 -41.5753 -13949 GPRESSURE: 1656200 10.6376 172.115 -1.94298 150.759 447.993 -25.1271 31.4904 -75.1623 -1797.57 PRESSAVG: 1656200 631.35 183.411 -13.0397 183.411 691.292 -13.1545 -6.28477 -33.2612 -1238.1 GPRESSAVG: 1656200 634.636 191.23 -16.8137 184.055 694.561 -22.2338 -2.04096 -31.3309 -1237.57 ENERGY: 1656200 6477.6019 12292.8051 5046.7547 254.7143 -113140.9221 872.5646 2.1998 0.0000 35299.9769 -52894.3048 309.2764 -88194.2816 -52709.6334 310.8693 -12431.8523 -446.3144 456272.4399 28.1811 30.5441 SMD 1656300 -15.2731 -6.81538 -11.653 0 -0 162.577 PRESSURE: 1656300 -11811.1 173.478 328.046 173.478 -12151.6 55.548 324.704 45.609 -14166.3 GPRESSURE: 1656300 413.492 172.178 226.101 120.897 199.862 1.86005 58.4172 34.6778 -1585.7 PRESSAVG: 1656300 619.227 120.758 36.4796 120.758 672.707 7.04196 35.3254 -4.67803 -1245.41 GPRESSAVG: 1656300 619.215 114.519 40.9512 131.588 677.369 6.20534 47.1256 0.176262 -1242.81 ENERGY: 1656300 6513.0880 12241.9480 5004.1362 247.9876 -113498.8704 1157.2768 1.6162 0.0000 35469.1581 -52863.6594 310.7587 -88332.8175 -52681.4435 310.7311 -12709.6897 -324.1137 456346.3192 15.5096 17.9256 SMD 1656400 -15.6064 -7.03115 -10.9708 0 0 -74.7707 PRESSURE: 1656400 -11505.9 192.707 329.796 192.707 -11914.3 67.4115 325.137 53.2941 -13149.7 GPRESSURE: 1656400 996.262 76.2436 185.288 182.126 665.822 92.3151 269.899 41.5269 -655.144 PRESSAVG: 1656400 616.667 79.3108 1.73523 79.3108 617.083 77.2847 -3.55122 65.2253 -1180.19 GPRESSAVG: 1656400 619.421 87.3794 7.6722 74.7842 617.236 81.8613 -21.158 63.3713 -1191.12 ENERGY: 1656400 6402.4535 12305.3284 5009.2405 268.5246 -113650.9624 1378.5573 1.5875 0.0000 35325.6996 -52959.5711 309.5018 -88285.2707 -52777.9785 310.2696 -12189.9714 335.6467 455610.9406 17.8537 15.1801 SMD 1656500 -15.4768 -6.82357 -10.887 0 0 -104.206 PRESSURE: 1656500 -11058.8 77.6436 -388.035 77.6436 -11343.3 529.593 -391.535 529.291 -13263.9 GPRESSURE: 1656500 979.117 -35.7602 58.8267 148.056 971.163 375.111 -154.158 322.461 -1138.36 PRESSAVG: 1656500 689.061 125.444 39.1441 125.444 485.18 52.0255 35.0416 43.3825 -1141.9 GPRESSAVG: 1656500 681.253 121.477 37.2832 118.663 475.145 53.973 34.6355 34.8008 -1145.83 ENERGY: 1656500 6417.6964 12220.2666 5058.6544 231.1165 -113160.9105 1126.4566 1.1408 0.0000 35161.3264 -52944.2527 308.0617 -88105.5792 -52760.1051 309.6815 -11888.6518 270.6399 455812.2204 10.7792 3.5209 SMD 1656600 -15.4228 -6.84389 -11.0783 0 0 -38.1265 PRESSURE: 1656600 -11604.4 355.216 -131.515 355.216 -11825.9 74.919 -140.691 79.5706 -13631.6 GPRESSURE: 1656600 753.462 260.685 70.301 327.054 335.415 -26.703 115.411 219.838 -1542.05 PRESSAVG: 1656600 652.28 92.8814 7.2932 92.8814 674.259 -32.7798 2.0542 -27.0211 -1221.42 GPRESSAVG: 1656600 653.063 99.4632 5.15917 95.4388 673.339 -32.3891 12.7166 -24.4824 -1219.4 ENERGY: 1656600 6421.4533 12271.5474 5052.2108 262.1308 -113422.4200 1174.9766 1.6160 0.0000 35217.4460 -53021.0391 308.5534 -88238.4851 -52832.3666 308.5534 -12353.9829 -151.0582 455946.2628 35.0390 35.6678 SMD 1656700 -15.2284 -6.72572 -10.9499 0 0 -83.0516 PRESSURE: 1656700 -11397.2 7.05091 -252.442 7.05091 -11193.5 -148.66 -258.45 -145.904 -13247.5 GPRESSURE: 1656700 980.064 127.762 -140.73 182.058 973.683 -218.432 -277.926 -119.893 -1126.21 PRESSAVG: 1656700 712.951 111.691 92.5792 111.691 567.906 -115.539 86.6098 -110.827 -1315.33 GPRESSAVG: 1656700 711.36 107.157 95.7161 116.074 572.588 -99.1324 75.8959 -108.864 -1315.56 ENERGY: 1656700 6465.1454 12302.2381 5058.3069 247.9509 -113815.9045 1401.9665 2.1551 0.0000 35307.3367 -53030.8049 309.3409 -88338.1416 -52840.7590 309.4076 -11946.0749 275.8469 455147.7582 -11.4903 -10.5371 SMD 1656800 -15.7508 -7.03904 -10.8732 0 0 -110.06 PRESSURE: 1656800 -11019.9 -184.655 100.156 -184.655 -11422.1 -71.5501 89.6026 -70.8662 -13367.7 GPRESSURE: 1656800 1220.03 -124.906 157.82 -76.634 511.759 -89.4684 0.849017 -2.59044 -1172.44 PRESSAVG: 1656800 693.62 -8.1688 35.4296 -8.1688 491.506 23.4978 26.2115 24.981 -1160.86 GPRESSAVG: 1656800 691.545 -11.1444 22.3883 -20.3608 494.454 13.4609 37.5502 20.3426 -1159.24 ENERGY: 1656800 6413.1153 12232.3449 5037.0779 247.9845 -113542.8444 1263.1311 1.5388 0.0000 35211.7562 -53135.8956 308.5035 -88347.6518 -52958.0705 309.3222 -11936.5873 186.4466 455867.0998 8.0886 8.9206 SMD 1656900 -16.0268 -6.71994 -11.1727 0 0 -6.35148 PRESSURE: 1656900 -11591.6 -5.88326 -8.21863 -5.88326 -11493.3 -94.0598 -14.0289 -103.825 -13030.4 GPRESSURE: 1656900 542.626 119.659 -19.3559 131.173 714.233 -77.529 -87.8584 -67.6335 -952.192 PRESSAVG: 1656900 636.887 -9.51076 4.53994 -9.51076 531.866 -45.0225 -0.883516 -49.4358 -1225.61 GPRESSAVG: 1656900 633.41 -11.745 8.43643 -2.04774 534.604 -52.2236 -0.392341 -45.7005 -1217.97 ENERGY: 1656900 6432.9750 12123.7228 5053.1305 253.7350 -113634.1872 1258.4047 1.6227 0.0000 35403.7548 -53106.8417 310.1857 -88510.5965 -52918.9229 308.6078 -12038.4282 101.5556 455819.5215 -18.9517 -16.6531 SMD 1657000 -16.0083 -6.52975 -11.2467 0 -0 18.9907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1657000 -11462.4 270.204 346.103 270.204 -12202.1 -39.1611 341.002 -45.1309 -12845 GPRESSURE: 1657000 659.064 211.614 332.127 401.734 262.193 11.18 249.188 -34.604 -997.267 PRESSAVG: 1657000 686.893 5.97302 72.1162 5.97302 442.08 -38.3684 68.83 -44.0028 -1081.52 GPRESSAVG: 1657000 685.666 10.9232 76.2801 -3.42615 448.05 -31.3987 58.899 -37.6744 -1091.27 TIMING: 1657000 CPU: 9119.82, 0.0229224/step Wall: 9119.82, 0.0229224/step, 35.6698 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1657000 6455.7802 12260.8676 5027.1149 242.8088 -113651.5423 1285.8574 2.2262 0.0000 35328.0203 -53048.8670 309.5221 -88376.8873 -52862.4499 309.2124 -12169.8204 -25.3369 456642.6057 15.8176 14.1495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1657000 WRITING COORDINATES TO DCD FILE AT STEP 1657000 WRITING COORDINATES TO RESTART FILE AT STEP 1657000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1657000 FINISHED WRITING RESTART VELOCITIES SMD 1657100 -16.1778 -6.39475 -11.3582 0 -0 57.3727 PRESSURE: 1657100 -11129.4 -143.993 -61.3178 -143.993 -11304.9 98.7612 -65.924 95.5956 -13014.8 GPRESSURE: 1657100 765.835 -220.577 -58.0268 -260.198 809.526 154.504 15.18 28.7855 -925.349 PRESSAVG: 1657100 753.509 -9.70876 1.94295 -9.70876 506.95 9.45437 -2.18951 5.34268 -1247.88 GPRESSAVG: 1657100 766.76 -14.1894 4.40112 -1.39134 495.517 3.55188 4.07722 3.6512 -1240.74 ENERGY: 1657100 6396.9683 12138.7161 5045.0248 239.7307 -113456.9129 1328.9065 1.3290 0.0000 35264.7743 -53041.4631 308.9680 -88306.2374 -52852.6048 309.4507 -11816.3490 216.6707 456781.3427 4.1943 7.1804 SMD 1657200 -15.9835 -6.5159 -10.9437 0 0 -86.9671 PRESSURE: 1657200 -11314.6 18.8198 176.841 18.8198 -11598.3 -407.028 181.421 -409.116 -13393 GPRESSURE: 1657200 721.487 -54.042 153.311 -126.215 674.289 -126.74 28.3612 -138.059 -1342.32 PRESSAVG: 1657200 705.256 13.5139 15.1973 13.5139 491.068 -2.87831 15.3263 -4.60098 -1220.13 GPRESSAVG: 1657200 700.016 20.6289 15.2183 11.1028 496.194 -4.76478 20.9023 -2.89193 -1223.89 ENERGY: 1657200 6454.1215 12215.4496 5073.5911 258.7887 -113584.1972 1445.7320 0.4310 0.0000 35170.9890 -52965.0944 308.1463 -88136.0834 -52780.0709 308.8106 -12101.9453 17.8176 456888.5768 -7.9357 -9.2259 SMD 1657300 -15.7426 -6.70692 -11.1092 0 0 -29.8151 PRESSURE: 1657300 -11310.6 570.445 107.915 570.445 -11804.3 -123.802 116.628 -126.208 -13303.4 GPRESSURE: 1657300 946.858 360.869 149.796 314.741 876.124 1.19134 40.2618 30.325 -1090.74 PRESSAVG: 1657300 682.408 -33.0398 -11.7127 -33.0398 680.253 -76.5574 -2.25403 -74.3824 -1291.25 GPRESSAVG: 1657300 682.657 -31.8635 -10.7213 -28.8216 675.279 -80.1634 -13.6623 -88.5487 -1292.14 ENERGY: 1657300 6410.2343 12262.9602 5039.2100 232.4618 -113745.2657 1375.7930 0.9837 0.0000 35411.1432 -53012.4795 310.2504 -88423.6228 -52818.1368 309.9515 -12139.4343 244.0795 456390.7551 23.8049 21.9324 SMD 1657400 -15.8141 -6.6476 -11.2056 0 -0 3.32291 PRESSURE: 1657400 -11595.8 -7.89757 -70.4688 -7.89757 -12352.6 -191.06 -61.7831 -211.947 -13922.6 GPRESSURE: 1657400 562.384 -57.7193 -353.47 -30.011 63.1185 -70.798 -239.812 -171.903 -1841.03 PRESSAVG: 1657400 726.834 93.7843 -74.7562 93.7843 580.663 35.4766 -66.3516 24.4523 -1281.19 GPRESSAVG: 1657400 725.292 94.7296 -73.9775 91.5061 577.652 40.5333 -68.7346 24.7807 -1282.23 ENERGY: 1657400 6307.1435 12305.8183 5043.2485 245.2219 -113233.6541 1015.2625 1.3697 0.0000 35312.1439 -53003.4458 309.3830 -88315.5897 -52812.4041 309.4296 -12623.6856 -405.1765 457457.4667 8.7702 6.9042 SMD 1657500 -15.4662 -6.72639 -10.8627 0 0 -116.131 PRESSURE: 1657500 -11334.7 159.296 482.415 159.296 -10946.8 -176.259 484.478 -197.152 -13376 GPRESSURE: 1657500 801.294 39.0061 351.572 -37.8039 1035.67 -43.4415 263.83 -143.008 -1130.74 PRESSAVG: 1657500 653.442 79.0563 31.3431 79.0563 602.776 18.8743 35.4852 -3.48766 -1315.37 GPRESSAVG: 1657500 659.755 78.907 21.6396 85.3814 591.958 16.7066 49.285 -3.50867 -1300.45 ENERGY: 1657500 6442.1883 12318.4034 5008.5971 245.6479 -113547.1724 1323.8454 1.5208 0.0000 35231.9673 -52975.0022 308.6806 -88206.9695 -52787.2922 308.7470 -11885.8145 235.4072 456305.6474 -19.7162 -16.2450 SMD 1657600 -15.713 -6.54611 -10.974 0 0 -77.8283 PRESSURE: 1657600 -12132.4 320.458 35.1165 320.458 -11483.9 119.362 40.847 101.261 -13798.8 GPRESSURE: 1657600 117.775 447.076 -111.513 109.034 387.394 87.3927 59.9516 -5.64227 -1628.05 PRESSAVG: 1657600 626.694 31.9049 -21.3936 31.9049 701.02 27.6361 -17.17 8.27452 -1289.71 GPRESSAVG: 1657600 622.757 29.9229 -14.6528 30.8872 711.246 25.212 -27.1885 22.1747 -1299.65 ENERGY: 1657600 6366.5886 12348.2148 4998.0319 269.0169 -113071.1991 965.9846 1.5752 0.0000 35223.3652 -52898.4220 308.6052 -88121.7873 -52710.1439 309.4500 -12471.7290 -374.2951 457371.5251 12.6676 11.4513 SMD 1657700 -15.6733 -6.64671 -11.1456 0 0 -18.5387 PRESSURE: 1657700 -11754 -98.456 -2.28682 -98.456 -11449.3 586.127 0.97783 566.759 -13445.7 GPRESSURE: 1657700 499.372 -130.616 -111.778 130.056 641.758 402.688 -105.405 345.068 -1326.49 PRESSAVG: 1657700 572.744 127.882 -63.4789 127.882 664.876 125.049 -60.0638 106.657 -1169.22 GPRESSAVG: 1657700 574.896 124.959 -55.1924 127.189 667.714 126.326 -60.459 98.6325 -1173.47 ENERGY: 1657700 6372.5946 12275.8591 5037.7251 254.3617 -113562.2262 1278.9621 1.6812 0.0000 35484.3244 -52856.7181 310.8916 -88341.0424 -52665.9491 310.5563 -12216.3105 -61.7880 455825.2367 22.7988 23.0481 SMD 1657800 -15.743 -6.61111 -11.2703 0 -0 24.4177 PRESSURE: 1657800 -11596.6 150.955 98.7422 150.955 -11178.6 -63.9496 98.4793 -76.021 -13103.6 GPRESSURE: 1657800 918.379 75.6452 161.033 116.266 819.053 -121.852 55.7585 -3.63644 -1071.6 PRESSAVG: 1657800 649.815 54.065 111.022 54.065 575.166 125.14 112.588 110.269 -1210.44 GPRESSAVG: 1657800 644.665 45.6317 110.497 49.8295 578.846 133.117 111.489 119.105 -1215.69 ENERGY: 1657800 6356.8283 12244.5699 5043.7308 233.0521 -113216.3457 1086.5228 2.4317 0.0000 35234.1583 -53015.0516 308.6998 -88249.2099 -52824.3504 310.0600 -11959.5823 221.9435 455963.4318 4.8482 2.6054 SMD 1657900 -15.8286 -6.24143 -11.2639 0 -0 21.8616 PRESSURE: 1657900 -11811.7 -137.894 -290.396 -137.894 -11811.4 134.526 -291.922 121.67 -13609.1 GPRESSURE: 1657900 582.545 -239.44 -36.6367 -266.909 453.52 56.7203 -176.968 55.2851 -1385.39 PRESSAVG: 1657900 638.863 31.259 -22.4606 31.259 605.904 104.458 -23.1341 94.9858 -1230.48 GPRESSAVG: 1657900 648.17 38.4174 -34.955 28.1695 603.974 91.3057 -22.654 89.2029 -1225.75 ENERGY: 1657900 6424.0523 12313.1134 5045.8350 248.4932 -113769.1199 1365.2415 2.4776 0.0000 35279.3419 -53090.5650 309.0957 -88369.9069 -52900.6361 309.2340 -12410.7444 -116.4422 455234.5617 4.7640 8.7982 SMD 1658000 -15.3911 -5.79604 -11.3723 0 -0 59.1738 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1658000 -11403.9 495.967 -169.46 495.967 -11691.1 34.8774 -172.468 24.4095 -13229 GPRESSURE: 1658000 610.975 31.0111 -58.2516 63.4295 360.916 -10.0854 -75.8643 99.6118 -1227.18 PRESSAVG: 1658000 586.254 93.527 -27.9057 93.527 576.856 78.7452 -27.9548 68.2187 -1246.62 GPRESSAVG: 1658000 585.573 86.8 -20.2842 87.4556 574.707 82.325 -19.9012 74.3511 -1249.7 TIMING: 1658000 CPU: 9142.72, 0.0228962/step Wall: 9142.72, 0.0228962/step, 35.6226 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1658000 6351.0052 12185.5026 5024.2576 237.9276 -113374.7806 934.3068 3.8283 0.0000 35504.4979 -53133.4546 311.0683 -88637.9525 -52947.0612 309.6467 -12108.0013 -85.0972 456801.9320 -27.8366 -29.8064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1658000 WRITING COORDINATES TO DCD FILE AT STEP 1658000 WRITING COORDINATES TO RESTART FILE AT STEP 1658000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1658000 FINISHED WRITING RESTART VELOCITIES SMD 1658100 -15.19 -6.10262 -11.3739 0 -0 59.3734 PRESSURE: 1658100 -11986.3 218.092 -516.848 218.092 -12276.1 -126.76 -516.373 -144.928 -13393.4 GPRESSURE: 1658100 126.054 -130.588 -360.222 -38.7577 103.684 -163.09 -235.451 -220.97 -1564.47 PRESSAVG: 1658100 757.451 -42.69 -74.5867 -42.69 616.518 170.47 -76.0423 157.417 -1214.64 GPRESSAVG: 1658100 752.643 -22.8632 -73.9241 -34.6619 616.148 171.481 -87.7889 143.693 -1214.5 ENERGY: 1658100 6447.5821 12236.7839 5064.7641 251.2652 -113800.2731 1384.6148 2.5337 0.0000 35272.0467 -53140.6826 309.0317 -88412.7293 -52951.7519 309.7678 -12551.9334 -444.9114 455842.4993 53.1104 51.4305 SMD 1658200 -15.7055 -6.15118 -11.1894 0 0 -5.06632 PRESSURE: 1658200 -11258.6 139.409 126.875 139.409 -11518.2 556.449 138.571 525.376 -14056.7 GPRESSURE: 1658200 843.845 -176.424 109.407 43.6482 659.001 479.936 184.53 553.075 -1726.09 PRESSAVG: 1658200 739.498 -8.9958 -43.2629 -8.9958 608.307 136.513 -37.9848 110.676 -1482.21 GPRESSAVG: 1658200 736.157 -18.6155 -43.0778 -6.99489 613.077 141.356 -31.6651 115.473 -1474.09 ENERGY: 1658200 6404.2098 12309.9890 5059.0923 238.9881 -113723.0060 1376.2197 3.8036 0.0000 35201.1225 -53129.5809 308.4103 -88330.7034 -52940.8898 309.0897 -12277.8293 -74.4134 456355.2100 -44.8031 -41.6185 SMD 1658300 -15.6854 -6.70476 -10.8511 0 0 -122.946 PRESSURE: 1658300 -11054.4 132.327 -295.849 132.327 -11386.8 169.23 -290.979 149.636 -13390 GPRESSURE: 1658300 1252.12 92.4349 -343.443 139.759 828.858 85.8422 -137.533 203.845 -1160.76 PRESSAVG: 1658300 719.428 -4.45321 -63.443 -4.45321 670.544 129.28 -56.1049 101.877 -1357.92 GPRESSAVG: 1658300 719.345 -0.057136 -68.8872 -6.2019 671.447 132.106 -57.3652 105.186 -1356.14 ENERGY: 1658300 6359.3133 12364.4706 5004.2521 264.8012 -113672.1837 1336.6182 2.8859 0.0000 35208.1672 -53131.6752 308.4721 -88339.8424 -52947.9115 308.7794 -11943.7081 306.7410 456376.4171 10.6844 11.5493 SMD 1658400 -15.458 -6.94183 -10.5757 0 0 -218.973 PRESSURE: 1658400 -11784.8 -289.969 -196.715 -289.969 -12082.9 194.927 -200.295 183.5 -14180.7 GPRESSURE: 1658400 264.257 49.1464 -168.688 -68.6673 281.426 305.586 43.9159 151.458 -1559.24 PRESSAVG: 1658400 778.006 0.137616 -50.9915 0.137616 714.307 140.924 -52.3585 124.996 -1398.35 GPRESSAVG: 1658400 782.513 -7.41821 -48.1011 6.72514 705.441 138.473 -47.2407 129.001 -1400.2 ENERGY: 1658400 6344.2071 12264.6618 5083.5657 259.4146 -113636.7100 1338.6245 4.5250 0.0000 35254.7488 -53086.9625 308.8802 -88341.7112 -52903.1028 309.8692 -12682.8147 -337.8521 456075.3825 31.3205 29.2529 SMD 1658500 -15.3013 -6.91159 -11.076 0 0 -45.5072 PRESSURE: 1658500 -11016.9 88.8693 -299.872 88.8693 -11364.6 165.588 -295.571 155.046 -13294.2 GPRESSURE: 1658500 930.131 148.119 -160.849 94.8801 770.903 116.006 -156.615 128.621 -817.403 PRESSAVG: 1658500 627.223 48.1671 -88.0173 48.1671 557.215 187.427 -87.9631 175.507 -1229.98 GPRESSAVG: 1658500 620.828 50.533 -93.427 40.6547 557.086 181.954 -88.7113 170.271 -1236.6 ENERGY: 1658500 6351.3708 12313.4943 5051.8904 261.6157 -113341.0859 1266.1618 2.0908 0.0000 34991.0012 -53103.4610 306.5694 -88094.4621 -52913.8517 308.5272 -11891.8842 294.5437 456194.0609 -15.1809 -19.5628 SMD 1658600 -15.8955 -7.13961 -10.9471 0 0 -90.6448 PRESSURE: 1658600 -11661.6 122.294 -171.157 122.294 -11390 -110.771 -169.487 -128.791 -14115.2 GPRESSURE: 1658600 742.258 62.258 -171.272 90.1741 683.615 -23.8207 -335.596 -76.862 -1601.91 PRESSAVG: 1658600 603.725 21.8836 -115.993 21.8836 669.758 149.078 -112.292 134.946 -1292.54 GPRESSAVG: 1658600 612.778 22.3176 -112.994 20.394 672.684 152.874 -112.476 131.732 -1293.06 ENERGY: 1658600 6371.8293 12095.0475 5058.2950 253.8202 -113577.3783 1245.2682 2.0175 0.0000 35445.3340 -53105.7665 310.5500 -88551.1005 -52913.8408 308.8176 -12388.9340 -58.6799 455837.3675 -6.3510 -2.5313 SMD 1658700 -15.9224 -6.51258 -11.3321 0 -0 42.7592 PRESSURE: 1658700 -11762 13.56 61.5253 13.56 -11819.5 -140.01 58.2014 -158.898 -13814.3 GPRESSURE: 1658700 626.914 15.5916 148.524 -52.1653 278.757 -69.2173 171.163 -73.6614 -1345.65 PRESSAVG: 1658700 628.221 -29.0351 -102.964 -29.0351 629.178 -2.09852 -102.031 -18.4876 -1325.57 GPRESSAVG: 1658700 633.086 -27.6086 -95.9721 -25.7414 625.913 -4.7377 -110.066 -19.7834 -1316.32 ENERGY: 1658700 6374.6064 12216.6194 5110.5756 248.1746 -113471.6492 1221.0972 2.1172 0.0000 35145.9396 -53152.5193 307.9269 -88298.4589 -52964.1062 308.8865 -12465.2428 -146.6613 455892.7675 -22.7228 -19.1078 SMD 1658800 -15.9413 -6.21802 -11.7492 0 -0 187.318 PRESSURE: 1658800 -11883.2 453.581 94.7467 453.581 -11005.8 -289.319 89.1214 -308.874 -13656.5 GPRESSURE: 1658800 769.598 207.97 149.908 262.934 851.485 -296.879 168.521 -99.6424 -1411.21 PRESSAVG: 1658800 624.091 85.9921 -72.1815 85.9921 702.482 60.3023 -74.8032 40.8886 -1377.94 GPRESSAVG: 1658800 621.409 79.466 -73.4313 80.6311 705.823 65.2683 -69.8081 35.6582 -1382.2 ENERGY: 1658800 6404.8593 12323.5518 5117.6398 219.4057 -113731.4572 1303.1371 2.3965 0.0000 35174.7116 -53185.7554 308.1789 -88360.4670 -53003.4819 309.4420 -12181.8239 69.9570 456272.8726 -17.1220 -18.3237 SMD 1658900 -16.227 -6.13917 -11.0171 0 0 -67.3615 PRESSURE: 1658900 -12030.7 288.237 -260.57 288.237 -11721.3 340.958 -260.633 332.039 -13986.7 GPRESSURE: 1658900 656.448 32.3014 -216.749 238.757 766.774 155.757 -201.603 206.57 -2019.1 PRESSAVG: 1658900 690.545 42.3206 -113.951 42.3206 577.613 50.4952 -118.351 36.0908 -1265.04 GPRESSAVG: 1658900 680.283 40.7975 -114.649 41.5064 584.815 44.8291 -120.14 53.0504 -1266.49 ENERGY: 1658900 6391.8970 12170.6025 5007.8833 247.1377 -113513.6727 1294.0529 1.8266 0.0000 35275.2654 -53125.0071 309.0599 -88400.2726 -52948.2214 309.3068 -12579.5610 -198.6272 456463.9259 1.0394 -0.4623 SMD 1659000 -16.0981 -6.32749 -10.9453 0 0 -92.6435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1659000 -12325.8 82.9978 -288.88 82.9978 -11740.4 -32.6054 -285.303 -42.5119 -13703.6 GPRESSURE: 1659000 113.234 -23.033 -355.975 264.797 258.439 -121.838 -128.98 -121.357 -1867.52 PRESSAVG: 1659000 595.053 4.1965 -167.571 4.1965 606.173 60.2923 -166.55 51.3549 -1218.2 GPRESSAVG: 1659000 596.598 9.42013 -165.223 20.1539 602.874 70.0975 -167.303 42.2886 -1226.72 TIMING: 1659000 CPU: 9165.72, 0.0230044/step Wall: 9165.72, 0.0230044/step, 35.7846 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1659000 6335.7538 12272.4079 5080.2051 256.7728 -113044.1833 766.5102 1.4674 0.0000 35284.6557 -53046.4102 309.1422 -88331.0659 -52856.2507 309.6426 -12589.9767 -498.6158 457038.1565 -5.6586 -9.0831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1659000 WRITING COORDINATES TO DCD FILE AT STEP 1659000 WRITING COORDINATES TO RESTART FILE AT STEP 1659000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1659000 FINISHED WRITING RESTART VELOCITIES SMD 1659100 -15.9932 -6.47202 -10.8147 0 0 -138.384 PRESSURE: 1659100 -11597.3 91.8644 -489.86 91.8644 -11123.3 -214.43 -493.726 -220.09 -13644.1 GPRESSURE: 1659100 585.267 142.602 -427.531 73.4484 990.749 -103.205 -283.262 33.4768 -1473.08 PRESSAVG: 1659100 543.781 135.492 -10.1275 135.492 720.051 45.4615 -11.5727 40.7572 -1293.01 GPRESSAVG: 1659100 537.194 132.405 -15.8191 129.86 712.379 44.5503 -6.38535 33.7711 -1279.73 ENERGY: 1659100 6379.6012 12229.4807 5076.3804 267.0006 -113482.9329 1322.4415 0.6210 0.0000 35212.0774 -52995.3301 308.5063 -88207.4075 -52802.4182 309.2835 -12121.5534 34.3112 457357.8000 -9.7251 -10.0525 SMD 1659200 -15.6946 -6.76664 -11.1019 0 0 -38.9289 PRESSURE: 1659200 -12086.3 -164.947 -374.236 -164.947 -11730.3 91.1269 -378.647 72.3355 -13399.3 GPRESSURE: 1659200 -26.4858 -62.5119 -150.473 -19.482 537.719 160.872 -246.104 156.253 -1201.63 PRESSAVG: 1659200 581.269 95.6939 -88.0149 95.6939 699.721 86.4522 -90.0385 73.5919 -1205.01 GPRESSAVG: 1659200 579.056 91.7432 -82.3592 94.6477 703.804 83.9356 -97.1898 80.2947 -1210.96 ENERGY: 1659200 6365.1217 12206.7767 5069.4798 236.2034 -113285.3335 1168.7830 1.9423 0.0000 35316.2299 -52920.7967 309.4188 -88237.0267 -52739.2439 309.6475 -12405.3253 -230.1322 457315.0716 25.3270 23.9677 LDB: ============= START OF LOAD BALANCING ============== 9177.88 LDB: ============== END OF LOAD BALANCING =============== 9177.88 SMD 1659300 -15.4665 -6.54846 -11.173 0 0 -14.5966 PRESSURE: 1659300 -10849.2 305.307 36.6534 305.307 -10351.9 302.944 32.5957 280.072 -13189.9 GPRESSURE: 1659300 1190.4 94.4889 54.2823 281.125 1708.3 281.576 -58.0677 259.528 -738.544 PRESSAVG: 1659300 487.795 177.886 -23.4747 177.886 664.137 154.324 -29.8854 135.759 -1207.26 GPRESSAVG: 1659300 495.108 176.913 -28.9749 173.066 675.188 156.695 -32.2261 135.332 -1206.83 ENERGY: 1659300 6318.0504 12323.1899 5070.0976 266.8112 -114051.1644 1641.4075 2.8129 0.0000 35466.7961 -52961.9988 310.7380 -88428.7949 -52775.3617 309.3830 -11463.6613 720.0512 453930.4903 -18.4413 -12.1776 LDB: ============= START OF LOAD BALANCING ============== 9180.17 LDB: TIME 9180.18 LOAD: AVG 1.51264 MAX 1.55814 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22979 LDB: TIME 9180.18 LOAD: AVG 1.51264 MAX 1.55814 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22979 LDB: ============== END OF LOAD BALANCING =============== 9180.18 SMD 1659400 -15.6358 -6.55391 -10.997 0 0 -76.0663 PRESSURE: 1659400 -11600.7 489.396 -433.134 489.396 -11365 44.468 -432.265 29.2778 -13626.9 GPRESSURE: 1659400 611.882 287.356 -379.246 201.235 663.271 138.809 -340.302 292.053 -1352.43 PRESSAVG: 1659400 561.26 135.617 -186.349 135.617 785.077 89.2478 -187.387 69.5014 -1333.24 GPRESSAVG: 1659400 564.837 132.191 -185.356 151.088 777.647 90.6421 -172.441 65.3644 -1332.54 ENERGY: 1659400 6387.1556 12288.2713 5124.7462 227.5666 -113766.6606 1307.7626 1.8759 0.0000 35359.1464 -53070.1360 309.7948 -88429.2824 -52880.5953 310.2737 -12197.5279 -25.7605 454614.0317 4.3660 3.3149 SMD 1659500 -15.8165 -6.20528 -10.7076 0 0 -176.966 PRESSURE: 1659500 -11548.2 227.478 97.6781 227.478 -11746.8 82.156 92.3345 78.0082 -12999.6 GPRESSURE: 1659500 678.205 -172.998 161.582 -108.002 775.797 -17.2188 75.4269 113.244 -597.065 PRESSAVG: 1659500 557.537 80.23 -122.167 80.23 682.782 161.662 -121.939 152.648 -1175.44 GPRESSAVG: 1659500 558.081 86.6338 -115.234 62.4095 684.563 157.354 -132.161 142.634 -1170.56 ENERGY: 1659500 6419.7865 12225.8210 5093.0306 269.2104 -113832.7735 1343.3801 2.0457 0.0000 35290.8531 -53188.6461 309.1965 -88479.4993 -53010.9720 309.6146 -12098.2261 285.6457 454167.2744 21.6267 24.0283 SMD 1659600 -15.766 -6.58131 -10.9894 0 0 -79.4082 PRESSURE: 1659600 -11663 373.923 -397.269 373.923 -12192.5 323.445 -396.425 315.41 -13499.3 GPRESSURE: 1659600 409.208 172.764 -178.694 190.449 284.492 107.723 -246.696 372.196 -1299.55 PRESSAVG: 1659600 579.021 131.885 -97.0696 131.885 626.648 53.8052 -99.7654 49.3161 -1212 GPRESSAVG: 1659600 581.474 133.242 -100.905 133.051 627.223 49.5937 -93.7825 67.0899 -1221.92 ENERGY: 1659600 6389.1674 12207.0863 5075.0644 233.5000 -113533.9167 1293.6014 2.1168 0.0000 35094.4886 -53238.8918 307.4761 -88333.3804 -53058.7506 308.1854 -12451.6081 -201.9481 456391.2587 -2.1095 -4.4091 SMD 1659700 -15.7982 -6.53621 -11.2858 0 -0 23.2045 PRESSURE: 1659700 -11975.8 -130.821 -418.895 -130.821 -12201.7 382.865 -427.653 374.572 -13445.9 GPRESSURE: 1659700 199.21 6.2066 -223.17 71.2194 381.653 437.702 -253.143 222.591 -1226.53 PRESSAVG: 1659700 588.018 95.3682 -133.349 95.3682 585.556 4.74934 -137.806 -3.4846 -1100.11 GPRESSAVG: 1659700 575.502 100.986 -133.071 101.798 579.456 10.1106 -135.721 -15.5923 -1101.73 ENERGY: 1659700 6432.6891 12179.2571 5086.6443 271.3757 -113527.6054 1136.6715 1.0700 0.0000 35084.6964 -53335.2014 307.3903 -88419.8978 -53148.9599 308.4011 -12541.1233 -215.2241 456376.8307 24.4894 17.7430 SMD 1659800 -15.559 -6.16277 -10.7287 0 0 -170.66 PRESSURE: 1659800 -12214.5 -68.249 -26.7745 -68.249 -12087 -93.1341 -35.9327 -105.472 -14155.1 GPRESSURE: 1659800 74.0166 266.494 -37.4362 5.04945 180.65 -125.71 88.8597 -103.029 -1932.18 PRESSAVG: 1659800 614.186 14.3465 -117.512 14.3465 573.998 53.3293 -124.167 43.5184 -1170.97 GPRESSAVG: 1659800 618.564 25.5123 -121.331 15.6237 572.824 59.5337 -126.676 61.2158 -1169.94 ENERGY: 1659800 6395.4068 12210.4984 5060.9978 244.4189 -113442.9178 1234.0894 2.0963 0.0000 34930.2355 -53365.1748 306.0370 -88295.4103 -53180.9978 307.7824 -12818.8775 -559.1707 456454.6204 5.7388 7.1478 SMD 1659900 -15.807 -6.18121 -10.9872 0 0 -81.2201 PRESSURE: 1659900 -10621.8 -512.876 -169.281 -512.876 -11911.3 141.341 -173.796 130.549 -13196 GPRESSURE: 1659900 1076.63 -308.74 -168.585 -260.854 516.27 60.3977 -164.659 -55.049 -833.867 PRESSAVG: 1659900 708.81 -8.96007 -150.429 -8.96007 522.619 26.7459 -160.129 15.8151 -1204.25 GPRESSAVG: 1659900 714.057 -18.7591 -142.854 -16.9737 528.996 14.2695 -169.521 15.8442 -1204.5 ENERGY: 1659900 6439.4157 12094.2350 5028.4059 260.8712 -114008.8201 1667.1076 0.8527 0.0000 35162.5376 -53355.3945 308.0723 -88517.9320 -53174.8209 308.3005 -11909.6730 253.0119 454754.3303 9.0603 12.8502 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1660000 -15.9329 -5.92931 -11.0508 0 0 -59.4838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1660000 -11170.4 -102.905 -146.919 -102.905 -11378.9 132.033 -143.115 116.195 -13354.9 GPRESSURE: 1660000 743.454 7.2676 -243.127 6.48669 887.88 37.0067 -126.601 39.7644 -1042.11 PRESSAVG: 1660000 700.375 -48.1806 -111.43 -48.1806 476.303 119.758 -109.726 106.593 -1286.31 GPRESSAVG: 1660000 695.933 -52.0191 -111.958 -55.3569 482.707 121.243 -109.809 108.113 -1280.23 TIMING: 1660000 CPU: 9188.57, 0.0228449/step Wall: 9188.57, 0.0228449/step, 35.5301 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660000 6333.8777 12104.6011 5066.3995 258.8693 -113818.6123 1423.3569 1.3358 0.0000 35259.2146 -53370.9573 308.9193 -88630.1719 -53185.4748 308.3430 -11968.0706 196.4085 454194.4965 -36.5437 -33.8630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1660000 WRITING COORDINATES TO DCD FILE AT STEP 1660000 WRITING COORDINATES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART VELOCITIES SMD 1660100 -15.7433 -6.21299 -11.2726 0 -0 17.2389 PRESSURE: 1660100 -11305.5 121.815 -42.7621 121.815 -11429.5 98.6167 -47.1952 77.1968 -12963.9 GPRESSURE: 1660100 971.072 38.9247 -78.4747 -7.47984 905.447 109.058 -55.0807 -104.414 -721.731 PRESSAVG: 1660100 708.573 96.0371 -20.6205 96.0371 523.347 -12.3879 -21.9583 -31.1748 -1208.54 GPRESSAVG: 1660100 710.774 79.7525 -34.5598 109.084 517.106 -10.676 -14.6377 -39.5716 -1201.5 ENERGY: 1660100 6346.7865 12171.0269 5104.3688 248.5976 -113664.8495 1515.1498 1.7882 0.0000 34869.0318 -53408.0998 305.5008 -88277.1316 -53227.3314 307.6671 -11899.5987 384.9292 455688.8104 7.7940 8.7920 SMD 1660200 -16.0412 -6.47847 -11.0354 0 0 -65.5217 PRESSURE: 1660200 -11921.2 258.498 -436.899 258.498 -12300.9 6.50397 -441.709 -4.34039 -13219 GPRESSURE: 1660200 542.524 270.854 -271.323 281.568 247.626 21.9015 -229.49 -40.6771 -1200.12 PRESSAVG: 1660200 738.183 18.8585 -47.7451 18.8585 563.686 153.261 -53.6585 137.414 -1293.06 GPRESSAVG: 1660200 728.981 32.1802 -37.8896 22.0138 569.601 151.674 -43.9145 133.154 -1302.07 ENERGY: 1660200 6399.2413 12179.1179 5049.2973 238.1308 -113811.9953 1492.9618 1.7990 0.0000 35031.3054 -53420.1417 306.9225 -88451.4471 -53234.3629 307.6205 -12480.3691 -136.6574 455227.8589 2.9381 -1.1636 SMD 1660300 -16.2395 -6.57633 -11.1552 0 0 -24.2432 PRESSURE: 1660300 -11162.2 40.4486 -285.932 40.4486 -11683.8 -65.0111 -290.094 -82.1076 -13449.1 GPRESSURE: 1660300 1143.29 10.319 -210.311 138.329 787.736 -25.4587 -140.382 -34.8836 -1111.76 PRESSAVG: 1660300 750.322 13.9108 32.7592 13.9108 666.61 50.0414 26.7382 36.0696 -1250.99 GPRESSAVG: 1660300 752.824 19.8664 36.0057 11.287 655.977 54.8079 19.9607 37.0292 -1245.53 ENERGY: 1660300 6391.5939 12164.3893 5011.9938 249.4903 -113602.8449 1317.2726 1.9751 0.0000 35075.9494 -53390.1804 307.3137 -88466.1298 -53206.4763 307.7787 -12098.3745 273.0861 455513.2181 55.3151 54.4226 SMD 1660400 -15.9679 -6.82094 -11.1082 0 0 -40.9353 PRESSURE: 1660400 -11087.4 151.71 -26.7101 151.71 -11374.9 -39.6125 -23.315 -52.6684 -13389.5 GPRESSURE: 1660400 821.093 -6.2868 11.0464 63.1977 771.167 176.25 116.508 -36.3495 -1321.8 PRESSAVG: 1660400 744.886 42.3924 21.5787 42.3924 543.342 82.4814 19.9238 64.7936 -1369.13 GPRESSAVG: 1660400 743.348 36.8643 21.9893 31.1896 542.461 83.0261 21.0937 59.5312 -1364.88 ENERGY: 1660400 6411.6438 12186.8505 5034.8450 230.2509 -113661.9986 1425.6504 1.2446 0.0000 34936.1758 -53435.3377 306.0890 -88371.5135 -53250.9591 307.9189 -11950.6071 90.1538 455244.7328 -26.9665 -26.3554 SMD 1660500 -15.5458 -6.86619 -11.5173 0 -0 100.845 PRESSURE: 1660500 -11224.1 363.352 -274.045 363.352 -11381.5 -144.869 -277.219 -156.564 -13792.6 GPRESSURE: 1660500 811.803 174.523 -195.445 208.698 783.411 33.7832 -45.7523 -173.55 -1450.39 PRESSAVG: 1660500 724.596 74.3687 88.8601 74.3687 521.533 -27.095 88.1817 -39.5306 -1271.98 GPRESSAVG: 1660500 727.35 88.8675 86.3427 80.6142 523.1 -34.2132 84.0725 -33.3873 -1274.95 ENERGY: 1660500 6377.1512 12100.2123 5025.7208 238.2449 -113592.0727 1211.0204 1.5377 0.0000 35187.8333 -53450.3520 308.2939 -88638.1853 -53268.9256 308.0201 -12132.7279 48.2744 455523.7313 -8.6173 -8.1684 SMD 1660600 -15.7797 -6.57491 -11.2078 0 0 -7.00104 PRESSURE: 1660600 -11770.4 119.563 -145.232 119.563 -12092.8 -66.1853 -145.202 -65.7325 -13276 GPRESSURE: 1660600 583.873 -14.9546 132.509 -117.584 203.905 -108.211 148.469 -152.513 -1308.32 PRESSAVG: 1660600 770.622 -1.97722 48.9316 -1.97722 469.26 -9.03997 44.3293 -15.868 -1210.23 GPRESSAVG: 1660600 770.325 -9.21513 54.4227 -8.60641 472.117 -7.59502 44.8324 -16.4376 -1214.97 ENERGY: 1660600 6357.5123 12248.0354 5066.0963 253.9757 -113910.7758 1360.9980 1.6282 0.0000 35153.1532 -53469.3767 307.9901 -88622.5299 -53279.1980 307.8953 -12379.7281 -173.5137 454746.7719 9.8835 9.1579 SMD 1660700 -15.9332 -6.38914 -11.0717 0 0 -54.6581 PRESSURE: 1660700 -11424.6 -105.152 -82.066 -105.152 -11887.7 118.675 -84.109 123.971 -13050.1 GPRESSURE: 1660700 818.574 87.8992 -27.317 56.1904 578.403 70.7258 -38.5248 -16.7408 -931.759 PRESSAVG: 1660700 681.501 -89.7309 -52.4767 -89.7309 366.564 -20.2162 -54.1109 -18.3127 -1112.01 GPRESSAVG: 1660700 681.341 -98.321 -55.0975 -71.8761 368.653 -26.2064 -45.0108 -27.2497 -1104.44 ENERGY: 1660700 6295.6905 12135.8644 5095.6056 240.6068 -113702.0190 1306.5407 1.4692 0.0000 35132.0859 -53494.1560 307.8055 -88626.2418 -53306.3736 307.5032 -12120.8082 155.0729 454491.2249 -21.3160 -18.1475 SMD 1660800 -16.108 -5.98728 -11.337 0 -0 37.1559 PRESSURE: 1660800 -11395.4 -70.9527 -281.251 -70.9527 -11903.4 104.687 -287.985 106.878 -13145.6 GPRESSURE: 1660800 675.888 -283.679 -77.2395 -43.15 431.635 26.7603 -204.849 -56.6959 -898.666 PRESSAVG: 1660800 604.271 -54.6633 -23.0488 -54.6633 513.125 38.3973 -27.6397 38.7291 -1139.57 GPRESSAVG: 1660800 603.5 -45.5716 -26.6514 -66.3046 512.066 39.4093 -37.8742 40.1477 -1138.98 ENERGY: 1660800 6401.0006 12130.0829 5071.7337 249.1483 -113709.7743 1199.9413 1.7606 0.0000 35157.8175 -53498.2893 308.0309 -88656.1069 -53311.1862 307.1834 -12148.1283 69.6191 454428.1296 -7.3918 -7.8054 SMD 1660900 -16.1555 -5.68497 -11.6092 0 -0 131.369 PRESSURE: 1660900 -11875 -63.7588 1.7856 -63.7588 -11980.6 108.634 1.93887 112.924 -13408.6 GPRESSURE: 1660900 793.416 -12.3609 75.9317 -55.8738 569.355 37.4316 252.665 55.3167 -899.913 PRESSAVG: 1660900 578.648 -96.391 14.1172 -96.391 541.751 -29.9179 12.0433 -25.153 -1103.61 GPRESSAVG: 1660900 581.405 -93.6464 16.4262 -89.4986 548.23 -29.3405 13.6102 -12.8051 -1116.07 ENERGY: 1660900 6371.8505 12114.6482 5079.6482 243.8220 -113868.1405 1468.0742 1.5307 0.0000 35018.6995 -53569.8672 306.8121 -88588.5667 -53385.2309 307.4692 -12421.4313 154.2858 454667.5229 5.5953 4.5215 SMD 1661000 -16.122 -5.68258 -11.5317 0 -0 104.108 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1661000 -11951.4 -235.297 81.5891 -235.297 -12414.1 87.2983 80.363 93.0446 -13017.5 GPRESSURE: 1661000 536.274 60.8938 32.5912 -206.818 141.422 162.19 431.626 72.8991 -1048.65 PRESSAVG: 1661000 503.196 -44.7847 150.885 -44.7847 530.748 77.009 151.92 82.2788 -1015.84 GPRESSAVG: 1661000 500.784 -51.6186 159.141 -45.25 523.306 76.8377 145.85 77.0836 -1006.73 TIMING: 1661000 CPU: 9211.6, 0.0230305/step Wall: 9211.6, 0.0230305/step, 35.8124 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1661000 6361.2063 12119.4744 5095.3594 240.2927 -113581.3820 1233.7006 1.1802 0.0000 34947.4485 -53582.7199 306.1878 -88530.1684 -53395.0476 306.8556 -12460.9905 -123.6526 456053.4906 6.0348 5.7860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1661000 WRITING COORDINATES TO DCD FILE AT STEP 1661000 WRITING COORDINATES TO RESTART FILE AT STEP 1661000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1661000 FINISHED WRITING RESTART VELOCITIES SMD 1661100 -16.1081 -5.90217 -11.4268 0 -0 67.331 PRESSURE: 1661100 -11733 -339.558 -202.212 -339.558 -11954.5 -105.51 -198.655 -95.4151 -12876.8 GPRESSURE: 1661100 590.46 -105.958 -77.5507 -75.3535 761.498 -158.363 -212.589 -43.2651 -1040.48 PRESSAVG: 1661100 562.18 13.2857 -36.6501 13.2857 608.804 93.8861 -34.1766 102.013 -1168.8 GPRESSAVG: 1661100 560.203 16.8945 -35.7077 10.3016 607.416 86.3598 -30.2097 104.631 -1173.59 ENERGY: 1661100 6328.1523 12267.1901 5060.5139 262.4421 -113756.4509 1328.4912 2.8572 0.0000 34910.2407 -53596.5635 305.8618 -88506.8041 -53408.6333 307.0032 -12188.1219 103.8243 456054.6462 0.7287 -1.9906 SMD 1661200 -15.7129 -6.4854 -11.3716 0 -0 47.7868 PRESSURE: 1661200 -12410.4 -291.814 204.499 -291.814 -11084.2 -217.77 209.356 -212.605 -13043 GPRESSURE: 1661200 166.807 -233.864 250.408 -133.255 1144.23 -173.447 139.176 -257.159 -802.46 PRESSAVG: 1661200 452.551 -72.1657 88.977 -72.1657 550.67 76.7742 95.0682 83.3221 -1027.97 GPRESSAVG: 1661200 452.834 -78.4588 82.3526 -73.8536 552.707 91.77 81.2989 82.8301 -1027.24 ENERGY: 1661200 6355.5738 12177.3932 5096.9612 260.7667 -113589.4814 1269.4595 1.3776 0.0000 34851.9247 -53576.0247 305.3509 -88427.9494 -53395.0773 306.3459 -12179.1973 169.5256 455415.1419 -8.2495 -7.2345 SMD 1661300 -15.7084 -6.57186 -11.0071 0 0 -79.1714 PRESSURE: 1661300 -12205 29.0796 -1.96778 29.0796 -11608.9 10.5599 -1.34734 16.7252 -13772.6 GPRESSURE: 1661300 89.4842 -112.626 16.5183 -30.1842 608.149 46.3564 140.535 -292.857 -1579.8 PRESSAVG: 1661300 497.031 50.1377 61.1956 50.1377 501.489 12.2377 62.3523 19.8597 -1121.87 GPRESSAVG: 1661300 499.322 46.7063 59.8092 43.4901 494.801 4.80789 76.597 14.3001 -1131.59 ENERGY: 1661300 6383.8077 12152.4232 5066.6545 251.1367 -113639.4327 1125.4670 1.1768 0.0000 35074.9218 -53583.8449 307.3047 -88658.7667 -53387.2303 306.9651 -12528.8282 -294.0565 455676.1301 -41.1177 -45.8224 SMD 1661400 -15.7531 -6.80765 -11.2322 0 0 -1.33083 PRESSURE: 1661400 -11109.6 203.796 -14.2495 203.796 -11610 -93.9934 -9.96663 -84.9057 -12762.2 GPRESSURE: 1661400 1061.34 174.584 107.082 330.107 388.382 -112.322 194.693 -48.2294 -913.434 PRESSAVG: 1661400 450.306 -53.7677 -15.5269 -53.7677 630.866 33.3018 -12.6184 35.8809 -1078.81 GPRESSAVG: 1661400 445.989 -47.6283 -18.6919 -47.4087 635.63 32.8716 -19.8277 40.7499 -1070.22 ENERGY: 1661400 6472.3442 12194.9600 5074.9275 253.1002 -113513.7038 1090.9522 1.7806 0.0000 34823.8338 -53601.8052 305.1048 -88425.6391 -53417.7894 307.3027 -11827.2621 178.7623 455807.3108 0.7872 3.7993 SMD 1661500 -15.7253 -6.76266 -11.1863 0 0 -17.6143 PRESSURE: 1661500 -12495.2 257.614 -148.968 257.614 -12048.7 -247.835 -149.781 -242.935 -13393.7 GPRESSURE: 1661500 -31.8178 66.3104 -134.207 -5.16674 96.4868 -48.9714 -59.9345 -45.907 -1604.47 PRESSAVG: 1661500 447.865 13.2536 -59.4008 13.2536 676.51 -0.440531 -56.7511 9.11344 -1182.44 GPRESSAVG: 1661500 458.772 11.7907 -50.1892 17.3141 679.716 8.15987 -56.7561 12.1931 -1180.73 ENERGY: 1661500 6397.8310 12043.7475 5047.1794 239.7479 -113304.7952 1016.9241 2.0309 0.0000 34866.4559 -53690.8786 305.4782 -88557.3345 -53499.9862 306.1511 -12645.8680 -513.2676 456544.2255 -19.3534 -14.0814 SMD 1661600 -15.9536 -6.40557 -11.0074 0 0 -80.1007 PRESSURE: 1661600 -11418.9 -59.816 6.64123 -59.816 -10825.1 -45.3225 12.474 -43.3316 -12780 GPRESSURE: 1661600 1048.64 -225.797 65.0325 -136.618 1428.39 118.596 278.641 178.996 -551.928 PRESSAVG: 1661600 408.194 45.6217 26.5211 45.6217 709.611 -16.5842 30.5283 -14.3384 -1087.76 GPRESSAVG: 1661600 404.473 45.7624 19.3372 36.7128 710.084 -17.3922 29.0959 -19.5902 -1082.35 ENERGY: 1661600 6277.0477 12109.1310 5052.5727 231.8361 -113746.7172 1400.2371 0.5849 0.0000 35038.7661 -53636.5416 306.9879 -88675.3077 -53453.8997 306.4693 -11674.6683 641.7017 454678.3054 10.0156 10.7363 SMD 1661700 -15.926 -6.39021 -11.0575 0 0 -63.0379 PRESSURE: 1661700 -12181 -50.9769 -335.821 -50.9769 -11773.4 -74.2736 -335.346 -75.0904 -13305.1 GPRESSURE: 1661700 460.838 1.69904 -182.14 -84.5528 520.346 -4.85443 21.5789 212.427 -1389.11 PRESSAVG: 1661700 605.096 12.2213 -84.0864 12.2213 584.763 91.6128 -80.4071 89.6302 -1219.74 GPRESSAVG: 1661700 599.769 9.53564 -79.6293 27.479 585.54 84.1292 -76.5836 89.1372 -1231.67 ENERGY: 1661700 6448.2548 12149.7052 5089.3106 242.5253 -113817.7786 1358.7507 1.5135 0.0000 34945.2940 -53582.4245 306.1689 -88527.7186 -53396.1362 306.6671 -12419.8087 -135.9763 455048.9930 -9.9594 -15.4541 SMD 1661800 -15.8118 -7.02152 -11.4232 0 -0 63.6264 PRESSURE: 1661800 -12303.6 264.593 -329.793 264.593 -11810.4 129.794 -335.724 132.02 -13406.2 GPRESSURE: 1661800 291.014 78.9911 -233.905 184.101 443.555 200.401 3.77758 128.751 -1317.6 PRESSAVG: 1661800 617.137 68.3053 -7.52608 68.3053 559.993 58.6418 -7.56502 61.1934 -1094.99 GPRESSAVG: 1661800 625.616 77.0636 -10.0117 55.4462 552.865 60.0513 -12.6499 59.5459 -1093.28 ENERGY: 1661800 6409.0740 12028.0299 5087.5864 247.9889 -113626.8980 1198.1115 1.5221 0.0000 35188.8123 -53465.7728 308.3025 -88654.5850 -53277.8396 307.3770 -12506.7341 -194.3424 455180.1849 27.3803 28.4004 SMD 1661900 -15.7386 -6.80436 -11.6929 0 -0 157.001 PRESSURE: 1661900 -12260.2 153.561 -347.083 153.561 -11900.6 616.273 -352.018 617.422 -13493.8 GPRESSURE: 1661900 135.042 131.292 -139.672 185.107 374.95 483.798 10.337 337.338 -1564.16 PRESSAVG: 1661900 339.767 123.503 -53.8454 123.503 639.082 26.6729 -62.8298 31.8825 -1011.78 GPRESSAVG: 1661900 337.688 118.115 -55.6412 131.721 644.357 30.7102 -59.6475 32.5923 -1007.99 ENERGY: 1661900 6347.6747 12119.0319 5059.4022 230.5539 -113353.3773 936.7579 1.1895 0.0000 35099.9615 -53558.8056 307.5240 -88658.7671 -53370.3257 307.2172 -12551.5035 -351.3904 455261.1565 -10.9760 -8.6483 SMD 1662000 -15.8112 -6.73347 -11.2127 0 0 -10.1656 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1662000 -11940.1 -120.609 284.9 -120.609 -11647.6 199.237 285.715 190.998 -13079 GPRESSURE: 1662000 361.544 -14.3258 212.805 -94.1648 751.352 -47.5122 346.108 142.403 -966.179 PRESSAVG: 1662000 404.196 31.0712 3.42731 31.0712 690.685 57.9399 2.14817 51.0747 -1122.61 GPRESSAVG: 1662000 394.724 32.0241 9.5638 30.8822 693.24 54.9742 12.8153 52.205 -1123.12 TIMING: 1662000 CPU: 9234.59, 0.0229889/step Wall: 9234.59, 0.0229889/step, 35.7414 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1662000 6354.9010 12132.9910 5040.4874 243.7826 -113437.1544 1279.7774 2.1589 0.0000 34847.1442 -53535.9119 305.3090 -88383.0561 -53348.0278 306.9530 -12222.2181 48.9056 454809.8933 -9.2443 -11.7203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1662000 WRITING COORDINATES TO DCD FILE AT STEP 1662000 WRITING COORDINATES TO RESTART FILE AT STEP 1662000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1662000 FINISHED WRITING RESTART VELOCITIES SMD 1662100 -15.6942 -6.96175 -11.2024 0 0 -14.0872 PRESSURE: 1662100 -11607.7 -93.5757 484.879 -93.5757 -11590.5 241.875 494.706 224.975 -13602.1 GPRESSURE: 1662100 673.028 1.98834 288.975 7.10444 924.704 262.839 413.419 69.6667 -1228.63 PRESSAVG: 1662100 496.702 58.7045 31.7689 58.7045 733.142 98.6954 37.5855 87.2421 -1140.34 GPRESSAVG: 1662100 496.866 60.6736 30.8394 54.7743 733.451 98.8494 19.6752 89.4331 -1136.8 ENERGY: 1662100 6399.9685 12034.5878 5040.5387 242.1114 -113558.1379 1270.6642 1.3674 0.0000 34939.0777 -53629.8221 306.1145 -88568.8999 -53450.3967 307.7478 -12266.7927 123.0349 454669.5116 29.8354 31.1718 SMD 1662200 -15.8212 -6.81093 -10.7018 0 0 -188.353 PRESSURE: 1662200 -11689.4 -356.462 -5.0872 -356.462 -11621.2 -359.822 1.39328 -363.408 -13149.9 GPRESSURE: 1662200 521.036 -319.094 -3.27016 -86.7837 689.095 -232.488 190.851 -364.879 -1055.59 PRESSAVG: 1662200 469.31 16.5354 75.0992 16.5354 760.932 -96.6429 85.1209 -106.875 -1180.1 GPRESSAVG: 1662200 472.288 8.16779 66.615 24.8796 764.08 -100.214 94.6061 -100.779 -1190.48 ENERGY: 1662200 6320.1908 12044.7000 5084.9466 250.6449 -113475.7081 1105.7466 0.9930 0.0000 35000.4448 -53668.0414 306.6521 -88668.4862 -53477.8235 306.0308 -12153.4968 51.5150 455399.6976 16.7134 15.2948 SMD 1662300 -15.61 -6.82716 -10.9604 0 0 -98.8766 PRESSURE: 1662300 -12648.2 -271.715 -44.0055 -271.715 -11384.2 -6.97924 -35.9989 -18.7337 -12913 GPRESSURE: 1662300 266.269 -158.753 -2.92704 -235.387 946.714 143.697 362.419 176.02 -850.221 PRESSAVG: 1662300 481.421 -41.8204 37.9512 -41.8204 768.826 -78.675 46.6699 -85.4824 -1256.1 GPRESSAVG: 1662300 490.492 -38.0051 42.8227 -55.6535 754.53 -66.3018 50.4435 -98.0548 -1248.92 ENERGY: 1662300 6350.7024 12085.1933 5116.1401 260.0651 -113803.2128 1303.3331 1.5900 0.0000 34891.2655 -53794.9233 305.6956 -88686.1888 -53611.2073 306.0798 -12315.1155 120.9208 454897.0408 -1.9501 -1.3005 SMD 1662400 -15.5839 -7.23101 -11.3924 0 -0 50.8506 PRESSURE: 1662400 -12720 -26.8874 -116.993 -26.8874 -11473.6 -147.235 -110.242 -158.667 -13795.6 GPRESSURE: 1662400 -142.793 86.3725 -21.1878 35.9372 666.48 210.335 -7.87554 172.463 -1669.06 PRESSAVG: 1662400 428.644 29.9745 46.1705 29.9745 781.176 -103.529 52.8735 -114.705 -1232.36 GPRESSAVG: 1662400 430.295 22.0184 48.3702 39.3527 780.343 -113.09 55.0289 -106.41 -1231.26 ENERGY: 1662400 6328.9889 12125.3046 5086.1312 245.1942 -113526.5805 1144.4655 1.6450 0.0000 34760.3183 -53834.5327 304.5483 -88594.8510 -53650.5377 306.3824 -12663.0747 -381.7922 456175.2277 -7.5117 -6.8749 SMD 1662500 -15.152 -6.96618 -11.0458 0 0 -69.9067 PRESSURE: 1662500 -11474.9 75.3248 431.196 75.3248 -11246 -350.985 443.014 -364.198 -13432.1 GPRESSURE: 1662500 876.418 240.939 258.145 186.768 975.395 -181.716 220.2 32.8043 -1051.39 PRESSAVG: 1662500 583.246 34.296 -42.532 34.296 781.572 -120.855 -35.9339 -133.479 -1322.32 GPRESSAVG: 1662500 571.778 47.9417 -50.4532 31.527 788.91 -125.526 -36.74 -135.37 -1327.01 ENERGY: 1662500 6325.5221 12151.0747 5114.4839 235.8428 -113770.4240 1320.7532 1.1503 0.0000 34881.0738 -53740.5233 305.6063 -88621.5970 -53558.7589 305.4053 -12050.9645 266.8078 455060.5402 14.1645 11.2273 SMD 1662600 -15.43 -7.59875 -10.9754 0 0 -94.7127 PRESSURE: 1662600 -11877.6 210.772 65.3329 210.772 -11446.3 -482.379 72.3069 -500.895 -13525.3 GPRESSURE: 1662600 441.617 264.282 -21.2729 97.4856 721.057 -266.465 200.111 -155.45 -1312.12 PRESSAVG: 1662600 516.359 67.4609 5.44274 67.4609 749.993 -246.132 14.5592 -261.354 -1246.41 GPRESSAVG: 1662600 517.146 80.1044 11.6162 60.8946 747.124 -243.939 13.5158 -260.225 -1243.09 ENERGY: 1662600 6362.7103 12288.2311 5050.7166 264.4336 -114017.7384 1432.8003 1.0571 0.0000 34861.8199 -53755.9694 305.4376 -88617.7893 -53569.3998 305.8550 -12283.0532 -49.8143 455728.0448 6.6465 7.0606 SMD 1662700 -15.4272 -7.76624 -11.3197 0 -0 24.569 PRESSURE: 1662700 -12065.8 95.8832 -246.663 95.8832 -11043.6 -278.228 -238.504 -299.11 -13190.1 GPRESSURE: 1662700 243.442 -7.58033 -167.379 -96.5749 926.797 -134.34 -158.4 -18.9298 -1089.43 PRESSAVG: 1662700 492.14 -51.9175 61.8068 -51.9175 754.262 -167.005 68.6771 -187.747 -1215.21 GPRESSAVG: 1662700 486.4 -62.331 59.1611 -53.9254 759.944 -165.596 77.0832 -194.498 -1211.84 ENERGY: 1662700 6350.6016 12025.4022 5087.3360 238.0321 -113878.4718 1521.9191 1.4543 0.0000 34976.8253 -53676.9012 306.4452 -88653.7265 -53497.9474 306.4554 -12099.8055 26.9367 456336.1128 10.3984 11.5014 SMD 1662800 -15.1176 -7.19533 -11.2784 0 -0 9.85973 PRESSURE: 1662800 -11631.9 -97.2307 -385.803 -97.2307 -11325.9 192.272 -380.864 165.567 -13046.7 GPRESSURE: 1662800 521.708 98.1689 -80.6254 49.6935 751.403 91.4313 -102.854 268.582 -931.339 PRESSAVG: 1662800 562.573 20.1313 -3.78805 20.1313 664.698 -82.894 2.99655 -105.489 -1272.19 GPRESSAVG: 1662800 569.199 14.8994 0.0602954 24.0312 656.099 -79.4676 1.71624 -105.207 -1275.59 ENERGY: 1662800 6344.1551 12115.8949 5004.6556 221.7404 -113943.0291 1468.1593 3.3265 0.0000 35162.7545 -53622.3427 308.0742 -88785.0972 -53441.2177 306.8770 -12001.5123 113.9241 455655.1375 -14.9718 -16.7656 SMD 1662900 -15.5459 -6.46182 -11.1457 0 0 -36.5848 PRESSURE: 1662900 -11658 171.425 -113.295 171.425 -10900 -76.7832 -102.074 -95.6006 -13550.4 GPRESSURE: 1662900 367.273 115.173 69.3215 10.4197 1067.45 -96.6023 -55.1172 -107.647 -1296.88 PRESSAVG: 1662900 529.536 46.1519 25.0178 46.1519 805.847 -135.415 33.0242 -153.835 -1274.87 GPRESSAVG: 1662900 529.544 51.9786 22.2136 46.0955 807.556 -127.254 25.2369 -153.402 -1269.94 ENERGY: 1662900 6331.9726 12145.9343 5031.6137 254.2026 -113997.0107 1521.7968 2.6223 0.0000 35059.5589 -53649.3094 307.1700 -88708.8683 -53467.2796 308.0348 -12036.1497 45.9477 455382.0195 20.1702 22.3878 SMD 1663000 -15.9183 -5.42784 -10.9216 0 0 -114.771 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1663000 -11692.6 95.9547 -111.346 95.9547 -11509.6 -285.464 -101.378 -301.739 -13106.4 GPRESSURE: 1663000 544.733 -104.477 -18.8303 -38.8089 773.93 -233.359 -55.6221 -153.801 -1109.77 PRESSAVG: 1663000 524.299 19.3556 35.0625 19.3556 772.104 -92.6952 45.5236 -112.51 -1235.85 GPRESSAVG: 1663000 523.999 14.4872 34.9395 20.9186 778.995 -100.245 51.3506 -97.3523 -1226.6 TIMING: 1663000 CPU: 9257.53, 0.0229473/step Wall: 9257.53, 0.0229473/step, 35.6703 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1663000 6293.5016 12098.9270 5065.0934 243.1847 -113907.2287 1472.2863 1.1416 0.0000 35105.2644 -53627.8298 307.5705 -88733.0942 -53437.6797 307.5704 -12102.8368 69.6312 455620.5844 20.1834 25.4660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1663000 WRITING COORDINATES TO DCD FILE AT STEP 1663000 WRITING COORDINATES TO RESTART FILE AT STEP 1663000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1663000 FINISHED WRITING RESTART VELOCITIES SMD 1663100 -16.4879 -4.79982 -11.2264 0 0 -9.23961 PRESSURE: 1663100 -11874.5 634.783 -204.141 634.783 -11254.9 71.6043 -185.351 47.3469 -12856.8 GPRESSURE: 1663100 506.983 367.822 -262.262 573.183 1115.73 -28.8283 48.2544 142.785 -630.027 PRESSAVG: 1663100 476.979 72.428 17.6113 72.428 731.481 -62.2006 32.8086 -81.8064 -1186.67 GPRESSAVG: 1663100 478.556 69.7511 7.4309 75.8743 728.168 -53.6181 36.1567 -92.0876 -1192.06 ENERGY: 1663100 6331.4462 12118.5469 5082.3910 246.0005 -114049.0989 1628.3156 2.7212 0.0000 35060.4000 -53579.2775 307.1774 -88639.6775 -53398.8726 307.0805 -11995.4049 330.8947 455623.2252 7.2634 4.8876 SMD 1663200 -16.6054 -4.41356 -11.4128 0 -0 55.181 PRESSURE: 1663200 -11253.4 -80.6572 -307.731 -80.6572 -11263.2 -607.654 -295.354 -613.792 -13420.3 GPRESSURE: 1663200 730.094 -131.484 -86.2198 -39.8684 888.088 -279.659 -82.4092 -254.937 -1249.87 PRESSAVG: 1663200 435.811 55.3282 -9.55281 55.3282 749.184 24.7724 6.23108 9.26523 -1253.14 GPRESSAVG: 1663200 433.901 52.163 -9.5018 48.4852 753.797 19.7091 -1.20069 7.01194 -1266.22 ENERGY: 1663200 6350.3826 12212.5806 5085.1984 244.2572 -113398.8452 1185.8678 1.5906 0.0000 34909.0349 -53409.9331 305.8513 -88318.9680 -53226.5724 307.1061 -11978.9646 122.7701 456342.0979 -22.7163 -26.1746 LDB: ============= START OF LOAD BALANCING ============== 9269.76 LDB: ============== END OF LOAD BALANCING =============== 9269.76 SMD 1663300 -16.6767 -4.23319 -11.2052 0 0 -17.3068 PRESSURE: 1663300 -11711.3 -143.066 35.5953 -143.066 -11348 -115.635 46.7738 -107.469 -13771.9 GPRESSURE: 1663300 411.15 -30.9542 -16.4824 7.12214 811.357 -25.2943 231.669 46.3693 -1462.56 PRESSAVG: 1663300 546.168 -7.04937 -39.7969 -7.04937 849.634 -18.308 -28.6737 -16.8229 -1366.48 GPRESSAVG: 1663300 550.63 -3.33917 -35.2603 -2.33073 842.006 -22.2345 -35.2101 -5.6397 -1357.72 ENERGY: 1663300 6344.0757 12160.1418 5088.1785 250.2994 -113671.7047 1344.3198 1.3636 0.0000 35122.2621 -53361.0638 307.7194 -88483.3259 -53176.0793 307.5136 -12277.0672 -80.0187 455031.2007 9.7754 11.6387 LDB: ============= START OF LOAD BALANCING ============== 9272.08 LDB: TIME 9272.08 LOAD: AVG 1.50243 MAX 1.54602 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22025 LDB: TIME 9272.09 LOAD: AVG 1.50243 MAX 1.54602 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22025 LDB: ============== END OF LOAD BALANCING =============== 9272.09 SMD 1663400 -16.667 -3.95654 -11.1513 0 0 -36.377 PRESSURE: 1663400 -12336.7 -135.958 -121.192 -135.958 -12419.6 219.266 -115.296 216.609 -14314.3 GPRESSURE: 1663400 -60.0251 11.9408 -57.649 -92.3301 -203.863 95.819 -216.931 40.6418 -1837.07 PRESSAVG: 1663400 631.925 -23.8485 -26.6465 -23.8485 734.223 92.3517 -17.2346 94.5977 -1286.62 GPRESSAVG: 1663400 637.434 -16.2691 -30.5789 -21.3284 737.045 83.4172 -14.1616 73.9837 -1283.52 ENERGY: 1663400 6346.6224 12361.7373 5068.4025 254.9929 -113568.6939 994.6393 1.8584 0.0000 35182.4456 -53357.9955 308.2467 -88540.4411 -53175.9747 308.1190 -13023.5533 -700.3206 454187.6340 26.5084 30.3186 SMD 1663500 -16.9328 -4.29517 -11.2857 0 -0 9.9595 PRESSURE: 1663500 -11345.1 -99.2969 9.05886 -99.2969 -11670.5 353.239 20.7389 345.433 -13608.3 GPRESSURE: 1663500 810.488 -110.982 -8.01143 -63.8256 552.121 297.301 -67.7851 261.057 -1362.65 PRESSAVG: 1663500 664.116 140.678 -34.6988 140.678 710.698 3.03819 -26.5409 2.07543 -1370.91 GPRESSAVG: 1663500 660.6 131.431 -27.2068 129.956 711.85 5.483 -8.49473 8.35444 -1371.52 ENERGY: 1663500 6358.8446 12217.2776 5024.6054 243.0482 -113584.0450 1054.3626 1.4346 0.0000 35244.4768 -53439.9953 308.7902 -88684.4721 -53257.2158 309.0192 -12207.9342 -0.0135 452593.8159 1.3001 0.3103 SMD 1663600 -16.6955 -4.4127 -11.5906 0 -0 115.556 PRESSURE: 1663600 -10935.7 -666.818 372.148 -666.818 -11315.5 220.324 386.729 218.944 -13169.3 GPRESSURE: 1663600 993.947 -404.23 -32.8225 -341.525 889.462 25.549 157.543 -75.841 -768.902 PRESSAVG: 1663600 737.401 60.8829 39.2661 60.8829 640.14 59.2794 52.9793 54.0931 -1316.03 GPRESSAVG: 1663600 725.05 62.12 44.6953 73.9519 650.94 61.2171 38.2053 62.4163 -1317.16 ENERGY: 1663600 6284.2427 12155.5488 5076.2335 232.8530 -113501.8069 1144.0458 1.1961 0.0000 35149.6340 -53458.0529 307.9592 -88607.6869 -53266.5666 308.2720 -11806.7985 371.5023 453420.2119 20.5030 19.6114 SMD 1663700 -15.8916 -4.29918 -11.145 0 0 -39.5996 PRESSURE: 1663700 -11575.1 452.634 207.921 452.634 -11930.3 41.2668 223.53 18.5393 -13758.8 GPRESSURE: 1663700 731.055 456.126 -32.1223 358.501 568.57 -155.381 -22.5661 -56.5853 -1525.21 PRESSAVG: 1663700 577.747 8.80793 29.5844 8.80793 719.509 -3.63815 43.6981 -20.6411 -1303.12 GPRESSAVG: 1663700 592.958 6.32861 32.4056 4.75506 710.316 3.35908 33.0642 -23.8177 -1306.89 ENERGY: 1663700 6358.7251 12247.8226 5045.3168 239.3454 -113364.8952 1170.5516 2.1223 0.0000 34878.3222 -53422.6891 305.5822 -88301.0114 -53243.2564 307.5348 -12421.3685 -75.1962 454589.7863 -1.9532 -1.2061 SMD 1663800 -16.2852 -4.37473 -11.3719 0 -0 38.8757 PRESSURE: 1663800 -11964.8 -391.825 231.651 -391.825 -11882.8 -113.758 244.183 -131.506 -12905.2 GPRESSURE: 1663800 525.973 -431.247 140.064 -392.607 735.702 -259.504 170.25 -196.62 -775.911 PRESSAVG: 1663800 697.871 132.26 -22.9592 132.26 556.593 95.8124 -10.7448 76.9876 -1227.01 GPRESSAVG: 1663800 702.056 142.189 -27.0545 122.704 548.234 97.5581 -0.183847 73.3375 -1226.08 ENERGY: 1663800 6368.1650 12154.8664 5053.4774 222.0313 -113575.8681 1178.1360 2.4137 0.0000 35173.0583 -53423.7200 308.1645 -88596.7784 -53241.4787 308.2464 -12250.9075 161.9214 454003.6242 9.1508 8.0694 SMD 1663900 -16.9148 -4.78129 -11.5197 0 -0 89.8757 PRESSURE: 1663900 -11351.2 -12.0269 -166.382 -12.0269 -11922.8 -265.887 -149.569 -281.907 -13856.2 GPRESSURE: 1663900 780.657 -5.36434 -52.451 159.662 375.339 -203.987 -99.8498 -57.8752 -1654.97 PRESSAVG: 1663900 680.48 11.6331 110.88 11.6331 597.638 50.0983 126.391 31.2925 -1293.94 GPRESSAVG: 1663900 668.721 5.76379 107.095 19.4249 598.796 50.9123 124.362 45.651 -1301.04 ENERGY: 1663900 6399.5165 12150.0319 5088.8985 255.7665 -113764.0427 1269.2212 3.6781 0.0000 35132.6854 -53464.2446 307.8107 -88596.9300 -53283.5197 308.0591 -12376.7528 -166.3261 454843.0739 -5.2753 -11.1736 SMD 1664000 -17.3705 -4.62205 -11.6675 0 -0 140.858 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1664000 -11617 -132.296 -223.963 -132.296 -11367.7 -9.15761 -210.122 -18.8645 -13423.2 GPRESSURE: 1664000 776.591 -65.9938 24.9883 5.43498 783.563 3.89291 -98.2397 96.0735 -1073.43 PRESSAVG: 1664000 715.119 77.1911 -16.9072 77.1911 613.666 -20.784 -2.08978 -33.0097 -1323.63 GPRESSAVG: 1664000 723.976 72.9435 -14.3492 74.9594 617.273 -21.848 2.03369 -32.1723 -1320.28 TIMING: 1664000 CPU: 9280.49, 0.0229535/step Wall: 9280.49, 0.0229535/step, 35.6736 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1664000 6419.4517 12033.0287 5091.6544 253.9138 -114028.5171 1545.2756 2.2371 0.0000 35227.6558 -53455.3000 308.6428 -88682.9558 -53272.7457 308.1146 -12135.9991 162.2429 454628.0523 1.7177 6.9911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1664000 WRITING COORDINATES TO DCD FILE AT STEP 1664000 WRITING COORDINATES TO RESTART FILE AT STEP 1664000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1664000 FINISHED WRITING RESTART VELOCITIES SMD 1664100 -17.4581 -4.54493 -11.2374 0 0 -8.88378 PRESSURE: 1664100 -11787.8 -247.378 -346.146 -247.378 -11608.8 -232.889 -330.097 -240.832 -13267.2 GPRESSURE: 1664100 375.781 -246.277 -13.7897 -288.002 459.369 -170.47 -45.4742 -55.9576 -1235.16 PRESSAVG: 1664100 639.845 67.788 -136.045 67.788 723.524 10.9439 -121.059 2.21281 -1314.48 GPRESSAVG: 1664100 637.561 70.8298 -144.562 70.3339 723.833 12.5267 -123.632 -2.14981 -1315.23 ENERGY: 1664100 6296.3967 12111.7739 5066.5458 247.7622 -113461.2081 1080.0038 2.7467 0.0000 35177.7791 -53478.1998 308.2058 -88655.9789 -53286.0459 307.6455 -12221.2730 -133.3362 455285.0357 16.2969 15.3879 SMD 1664200 -17.2911 -4.00583 -11.418 0 -0 53.497 PRESSURE: 1664200 -10943.5 142.745 -67.8236 142.745 -11773 378.763 -57.1375 361.957 -13142.1 GPRESSURE: 1664200 1209.25 14.6156 148.507 55.3156 738.392 247.721 187.271 175.199 -873.945 PRESSAVG: 1664200 692.486 127.777 -34.567 127.777 516.264 47.7173 -21.2173 33.0781 -1323.1 GPRESSAVG: 1664200 686.375 125.867 -25.3306 120.552 519.188 45.9012 -18.7243 23.0561 -1316.67 ENERGY: 1664200 6400.5149 12200.2345 5044.2077 255.3524 -113708.3619 1279.9807 4.1446 0.0000 35114.3117 -53409.6154 307.6498 -88523.9271 -53229.9464 307.3334 -11952.8992 357.8984 455525.4648 -38.1159 -37.0368 SMD 1664300 -16.6791 -3.68852 -11.4179 0 -0 53.1182 PRESSURE: 1664300 -12044.8 44.3809 -318.377 44.3809 -12137.7 4.76462 -312.329 -8.96469 -14232.6 GPRESSURE: 1664300 252.883 -49.2923 -185.27 52.4056 93.7449 127.456 -21.5918 -241.028 -1837.56 PRESSAVG: 1664300 754.147 -56.6859 -99.2666 -56.6859 567.542 -15.6428 -92.1024 -31.2607 -1250.63 GPRESSAVG: 1664300 759.412 -50.3068 -97.3453 -50.4439 562.104 -11.9963 -92.1137 -31.203 -1250.64 ENERGY: 1664300 6416.5538 12109.2039 5055.9704 245.4744 -113791.4755 1268.8364 1.8183 0.0000 35230.4060 -53463.2122 308.6669 -88693.6182 -53280.5387 307.9352 -12805.0518 -496.9790 456025.9330 23.6854 23.6249 SMD 1664400 -16.5165 -4.0716 -11.2493 0 0 -5.80034 PRESSURE: 1664400 -11570.4 143.049 -337.38 143.049 -11923.2 289.511 -330.772 276.915 -13446.5 GPRESSURE: 1664400 802.167 -163.842 -251.065 47.269 274.811 51.0542 -97.2358 -41.9262 -1282.29 PRESSAVG: 1664400 665.689 -30.3827 -154.799 -30.3827 513.46 111.816 -148.601 97.8831 -1203.19 GPRESSAVG: 1664400 666.153 -40.2132 -156.423 -31.0337 514.274 106.284 -147.372 97.8491 -1214.03 ENERGY: 1664400 6403.5503 12211.8542 5070.1331 260.9738 -113783.8903 1377.2257 1.0466 0.0000 34971.6411 -53487.4654 306.3998 -88459.1065 -53302.7581 308.0496 -12313.3333 -68.4369 455498.7201 -8.0123 -11.1996 SMD 1664500 -16.9367 -3.9734 -11.3976 0 -0 45.3535 PRESSURE: 1664500 -10790 123.71 -257.579 123.71 -11308.2 299.591 -245.981 294.98 -13150.2 GPRESSURE: 1664500 1432.85 35.0413 -25.1153 95.5155 1098.98 141.315 -38.3209 -29.2373 -1025.12 PRESSAVG: 1664500 589.103 -46.7957 -71.9008 -46.7957 555.772 130.142 -61.481 123.667 -1197.76 GPRESSAVG: 1664500 594.666 -51.8411 -76.3391 -43.3959 559.779 132.442 -66.1588 120.252 -1200.35 ENERGY: 1664500 6268.9665 12174.5372 5073.5722 239.6503 -113998.5245 1565.0212 1.1510 0.0000 35135.3243 -53540.3018 307.8339 -88675.6261 -53354.7581 308.0576 -11749.4808 502.2372 454961.0885 -17.6268 -15.3002 SMD 1664600 -17.1051 -4.12121 -11.4648 0 -0 68.3764 PRESSURE: 1664600 -11286.1 -68.5814 -272.639 -68.5814 -11889.5 88.4425 -269.113 84.9692 -13767.6 GPRESSURE: 1664600 871.785 -73.9941 -129.313 66.0173 613.014 -19.931 -68.4353 105.433 -1559.13 PRESSAVG: 1664600 727.665 49.7771 -162.956 49.7771 632.999 0.271537 -154.689 -0.207466 -1389.59 GPRESSAVG: 1664600 721.967 61.5641 -156.516 38.7141 638.782 -1.88859 -159.471 6.04585 -1379.35 ENERGY: 1664600 6246.6923 12176.9809 5078.2014 231.5078 -113793.8584 1413.8002 0.5034 0.0000 35177.7146 -53468.4577 308.2053 -88646.1724 -53281.4134 307.4505 -12314.4254 -24.7775 455476.1481 -9.6411 -6.2003 SMD 1664700 -16.7741 -4.024 -11.5837 0 -0 109.317 PRESSURE: 1664700 -12446.3 218.77 -172.672 218.77 -12043.5 -214.594 -171.887 -220.54 -13790.8 GPRESSURE: 1664700 87.6981 140.282 -85.8875 310.324 548.182 -252.366 -43.2612 -293.136 -1659.18 PRESSAVG: 1664700 623.153 29.6562 -78.2952 29.6562 692.14 109.76 -76.0312 104.698 -1282.32 GPRESSAVG: 1664700 626.517 33.225 -85.2226 28.2086 676.827 117.761 -71.0553 106.749 -1283.82 ENERGY: 1664700 6389.2582 12166.1515 5097.6006 217.3372 -113840.7577 1248.9674 1.4721 0.0000 35165.3987 -53554.5720 308.0974 -88719.9706 -53362.0539 307.8725 -12760.2038 -341.1008 455040.5822 10.9910 6.5071 SMD 1664800 -16.5343 -4.05538 -11.7099 0 -0 152.815 PRESSURE: 1664800 -11418.9 -140.661 -45.8929 -140.661 -11710.9 -501.901 -46.7135 -510.426 -13637.8 GPRESSURE: 1664800 946.573 -102.546 5.11484 -12.3816 709.449 -364.701 103.519 -268.804 -1172.74 PRESSAVG: 1664800 608.244 25.493 -83.7271 25.493 621.707 1.42429 -87.6189 -4.62206 -1288.56 GPRESSAVG: 1664800 602.878 11.1939 -78.9697 44.7183 617.301 -6.15079 -83.3265 -4.60361 -1283.16 ENERGY: 1664800 6424.0536 12011.5344 5124.0393 245.6313 -113765.7022 1368.1773 1.4013 0.0000 35002.3498 -53588.5153 306.6688 -88590.8650 -53403.1543 307.6321 -12255.8870 161.0931 454781.4102 -19.5352 -20.9945 SMD 1664900 -16.4494 -3.80087 -11.5622 0 -0 101.17 PRESSURE: 1664900 -11895.9 203.216 -283.434 203.216 -11376.4 -237.852 -280.653 -239.727 -13508.1 GPRESSURE: 1664900 481.327 96.2214 -311.42 191.771 773.021 -127.789 -180.851 -78.9291 -1179.65 PRESSAVG: 1664900 626.793 24.4745 56.6628 24.4745 643.335 -52.2582 56.2213 -56.9406 -1334.45 GPRESSAVG: 1664900 625 27.1092 59.8779 7.81779 640.196 -60.785 62.1238 -55.5404 -1328.22 ENERGY: 1664900 6366.8627 12194.5547 5061.3373 249.8577 -113661.0263 1266.0203 0.9426 0.0000 34946.0322 -53575.4187 306.1754 -88521.4509 -53391.9152 306.4297 -12260.1342 24.9000 455454.9667 -21.4397 -21.0099 SMD 1665000 -16.3157 -3.83181 -11.4366 0 -0 57.1958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1665000 -12044.7 -95.3261 332.778 -95.3261 -11172.5 -202.257 338.444 -217.769 -13799.3 GPRESSURE: 1665000 319.216 -78.0054 185.256 -108.009 719.326 -36.1404 369.254 -147.755 -1262.7 PRESSAVG: 1665000 660.97 76.9435 56.04 76.9435 653.401 -45.6806 59.8776 -55.5771 -1314.4 GPRESSAVG: 1665000 662.118 77.8207 47.896 80.2003 655.254 -38.1771 45.7102 -57.2185 -1318.13 TIMING: 1665000 CPU: 9303.5, 0.0230161/step Wall: 9303.5, 0.0230161/step, 35.7645 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1665000 6429.1449 11993.4123 5098.9228 224.7139 -113579.3937 1166.3714 1.9482 0.0000 35097.4148 -53567.4654 307.5017 -88664.8802 -53381.6309 306.7207 -12338.8432 -74.7179 455435.1309 -0.0101 -0.2528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1665000 WRITING COORDINATES TO DCD FILE AT STEP 1665000 WRITING COORDINATES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART VELOCITIES SMD 1665100 -16.2366 -4.68246 -11.4667 0 -0 67.2884 PRESSURE: 1665100 -11305.3 546.913 242.723 546.913 -11215.5 61.68 245.564 38.4 -12888.3 GPRESSURE: 1665100 1004.89 288.751 87.7696 352.3 804.915 -236.506 215.219 -154.626 -702.628 PRESSAVG: 1665100 622.367 61.2434 70.2372 61.2434 669.583 -59.109 73.1172 -75.92 -1304.05 GPRESSAVG: 1665100 622.792 66.2447 66.1685 59.6328 668.787 -58.298 79.586 -76.1195 -1310.31 ENERGY: 1665100 6362.2419 12128.6718 5052.6452 233.2495 -113577.1299 1229.3985 2.4936 0.0000 35037.9402 -53530.4891 306.9806 -88568.4293 -53340.1321 307.2432 -11803.0660 369.0575 455738.6254 -4.0326 -6.2453 SMD 1665200 -16.5872 -5.75061 -11.2348 0 0 -13.634 PRESSURE: 1665200 -11589.1 -59.6243 34.2071 -59.6243 -11547.6 -14.0869 48.7698 -32.9127 -13746.5 GPRESSURE: 1665200 567.533 79.4102 5.56178 0.507523 437.984 -192.13 45.7569 -170.546 -1515.27 PRESSAVG: 1665200 584.82 143.03 63.9847 143.03 699.532 -81.6793 73.5372 -102.4 -1212.72 GPRESSAVG: 1665200 584.1 149.321 73.6665 141.869 705.402 -83.1279 85.6881 -105.945 -1212.83 ENERGY: 1665200 6312.0510 12045.2703 5070.5271 237.1839 -113599.5511 1261.4482 2.3401 0.0000 35127.4896 -53543.2409 307.7652 -88670.7305 -53355.1120 306.6296 -12294.4052 -169.9173 456550.1933 23.8783 25.5572 SMD 1665300 -16.4493 -6.13458 -11.7291 0 -0 157.741 PRESSURE: 1665300 -11472.8 -36.4219 175.224 -36.4219 -10698.2 -81.6989 185.142 -92.7673 -13106.5 GPRESSURE: 1665300 841.657 -78.3969 198.471 67.6306 1183.63 -61.9346 83.9048 -165.406 -1150.65 PRESSAVG: 1665300 642.057 23.0488 156.574 23.0488 730.838 -35.3865 167.269 -51.6695 -1365.05 GPRESSAVG: 1665300 648.847 11.1323 153.22 24.2426 729.22 -26.4207 161.537 -52.7716 -1365.01 ENERGY: 1665300 6406.8383 12175.0592 5071.0197 223.9821 -114056.0883 1580.2609 1.3797 0.0000 35132.4095 -53465.1388 307.8083 -88597.5483 -53276.4898 307.5430 -11759.2022 291.5453 455896.7295 2.6139 4.3515 SMD 1665400 -16.0699 -5.77784 -11.3781 0 -0 35.4568 PRESSURE: 1665400 -12003.7 258.102 387.419 258.102 -11326.9 -185.6 389.486 -196.095 -13432.6 GPRESSURE: 1665400 294.012 139.608 236.048 187.643 793.96 2.5698 249.084 -229.373 -1277.28 PRESSAVG: 1665400 593.204 111.758 124.851 111.758 749.87 -1.79344 131.562 -13.7903 -1296.66 GPRESSAVG: 1665400 590.855 113.167 126.47 111.252 749.379 -9.36114 125.285 -13.5097 -1296.98 ENERGY: 1665400 6458.6026 12192.5048 5052.2948 240.9221 -113815.2538 1426.3618 1.0256 0.0000 35026.5644 -53416.9776 306.8810 -88443.5420 -53233.8362 307.9753 -12254.3570 -63.1024 454426.9461 15.4731 14.4183 SMD 1665500 -15.7774 -5.26553 -11.4149 0 -0 47.9228 PRESSURE: 1665500 -11443.7 240.322 150.833 240.322 -11444 -251.439 150.238 -262.602 -13695.9 GPRESSURE: 1665500 865.413 97.5776 -35.8512 75.5047 921.99 13.75 -75.1929 3.28076 -1413.48 PRESSAVG: 1665500 550.193 150.117 163.77 150.117 788.198 -86.0309 163.212 -98.714 -1347.55 GPRESSAVG: 1665500 546.485 153.497 165.095 149.78 786.337 -90.7246 152.296 -92.8743 -1343.49 ENERGY: 1665500 6306.6642 12209.3468 5022.7568 232.7409 -113408.6298 1209.8718 1.8743 0.0000 34999.3808 -53425.9942 306.6428 -88425.3751 -53237.8985 308.1854 -12194.5388 124.6413 454521.9734 -3.0519 -3.5553 SMD 1665600 -15.7073 -5.3835 -11.1967 0 0 -28.2293 PRESSURE: 1665600 -11724 276.66 277.984 276.66 -11556.1 -57.7074 280.776 -65.7362 -13670.4 GPRESSURE: 1665600 462.327 99.4948 -9.75505 132.31 575.013 -77.1084 56.5722 -25.0631 -1233.81 PRESSAVG: 1665600 490.104 139.884 211.424 139.884 812.1 -48.6025 210.056 -56.2748 -1322.31 GPRESSAVG: 1665600 489.882 136.492 204.045 135.083 813.43 -44.0081 218.832 -62.6185 -1319.34 ENERGY: 1665600 6332.0558 12241.1078 5018.3726 262.1461 -113560.4035 1309.6499 1.9157 0.0000 35010.6534 -53384.5022 306.7416 -88395.1556 -53192.6927 307.4362 -12316.8464 -65.4884 455459.2221 -6.7031 -5.3431 SMD 1665700 -15.854 -5.77651 -11.0265 0 0 -87.7133 PRESSURE: 1665700 -11673.1 76.7245 235.926 76.7245 -11119 31.4153 242.535 21.6678 -13340.7 GPRESSURE: 1665700 663.119 -34.0639 53.4812 -29.2981 904.965 51.1756 162.572 -87.5792 -1013.16 PRESSAVG: 1665700 579.574 54.9855 103.497 54.9855 758.55 -32.1446 108.455 -42.2093 -1419.86 GPRESSAVG: 1665700 578.45 62.9822 99.2 76.4042 759.094 -34.7265 113.213 -44.0661 -1421.3 ENERGY: 1665700 6268.2779 12177.2561 4984.5924 248.1690 -113489.7638 1335.8354 1.2846 0.0000 35174.3030 -53300.0455 308.1754 -88474.3485 -53114.4093 306.7064 -12044.2804 184.9733 456172.8601 -27.2458 -27.9171 SMD 1665800 -15.9336 -6.35177 -10.8937 0 0 -134.189 PRESSURE: 1665800 -11592.8 385.5 482.855 385.5 -11401 135.121 500.961 128.044 -13404.8 GPRESSURE: 1665800 688.235 191.234 265.237 364.617 899.721 55.7396 486.914 120.82 -1244.84 PRESSAVG: 1665800 434.21 180.62 135.088 180.62 684.543 -52.3502 146.88 -63.2659 -1135.11 GPRESSAVG: 1665800 437.506 179.559 146.209 171.851 692.104 -47.2124 140.442 -58.3721 -1145.18 ENERGY: 1665800 6398.6332 12224.7678 5029.7726 245.7733 -113496.9280 1364.7219 2.6412 0.0000 34914.9997 -53315.6182 305.9035 -88230.6179 -53127.8074 307.7630 -12132.8725 114.3721 455278.6627 -5.4507 -5.1917 SMD 1665900 -15.9071 -6.79668 -11.2803 0 0 -0.228652 PRESSURE: 1665900 -12080.3 197.349 247.481 197.349 -12374 -198.269 258.075 -207.953 -13534.7 GPRESSURE: 1665900 298.962 112.48 -31.9277 55.7744 214.166 -123.532 110.112 -150.447 -1424.96 PRESSAVG: 1665900 543.109 110.465 175.739 110.465 703.779 -126.144 190.963 -136.786 -1138.68 GPRESSAVG: 1665900 540.704 109.154 173.25 101.404 698.325 -125.088 195.847 -141.325 -1126.26 ENERGY: 1665900 6309.8133 12208.9511 5027.5091 259.0183 -113623.8223 1227.7162 0.9184 0.0000 35309.0987 -53280.7971 309.3564 -88589.8959 -53083.0305 308.0495 -12662.9955 -303.9448 455534.1522 36.0678 37.5882 SMD 1666000 -15.6154 -6.86911 -11.4742 0 -0 66.7829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1666000 -11188.7 93.8234 500.46 93.8234 -11385.5 196.115 503.55 185.564 -12961.3 GPRESSURE: 1666000 1064.97 -68.6363 320.023 -186.413 1184.81 373.671 272.884 113.01 -903.814 PRESSAVG: 1666000 505.513 53.899 118.923 53.899 687.487 29.7644 123.294 19.2718 -1225.49 GPRESSAVG: 1666000 509.723 54.2685 115.41 45.0266 678.969 31.7863 121.939 17.7694 -1231.33 TIMING: 1666000 CPU: 9326.53, 0.0230283/step Wall: 9326.53, 0.0230283/step, 35.7771 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1666000 6333.1774 12227.5835 5050.3489 245.4002 -113755.8607 1495.5204 0.8539 0.0000 35112.0672 -53290.9092 307.6301 -88402.9764 -53103.6842 308.2474 -11845.1852 448.6548 454902.2415 -10.8315 -14.2119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1666000 WRITING COORDINATES TO DCD FILE AT STEP 1666000 WRITING COORDINATES TO RESTART FILE AT STEP 1666000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1666000 FINISHED WRITING RESTART VELOCITIES SMD 1666100 -15.6274 -6.60185 -11.2191 0 0 -22.2081 PRESSURE: 1666100 -11562.3 283.003 248.817 283.003 -11515.1 -237.644 257.454 -247.406 -13179.8 GPRESSURE: 1666100 564.121 120.691 285.279 190.733 854.123 -4.28722 297.102 -147.639 -1115.92 PRESSAVG: 1666100 452.75 64.9315 154.899 64.9315 745.544 -61.0267 161.371 -72.6221 -1201.49 GPRESSAVG: 1666100 455.273 62.9427 166.493 78.6936 751.381 -63.9433 164.294 -70.2176 -1212.47 ENERGY: 1666100 6330.6496 12217.0144 5058.2313 244.8761 -113476.8184 1290.8625 1.6017 0.0000 35041.3002 -53292.2826 307.0101 -88333.5829 -53114.0543 308.2406 -12085.7311 100.7748 456263.6557 -1.0651 -1.9372 SMD 1666200 -15.6347 -6.57388 -11.4969 0 -0 73.9504 PRESSURE: 1666200 -11787.9 -409.41 209.577 -409.41 -11918.4 -172.358 217.118 -185.527 -13762.7 GPRESSURE: 1666200 308.376 -522.948 195.851 -407.728 263.002 -150.731 162.525 -91.2521 -1555.34 PRESSAVG: 1666200 612.993 11.5309 149.586 11.5309 713.036 -115.478 158.204 -125.266 -1333.98 GPRESSAVG: 1666200 612.073 3.30675 138.922 11.6048 710.633 -119.518 154.396 -124.531 -1329.07 ENERGY: 1666200 6420.6831 12140.1883 5064.1075 248.2875 -113300.0756 1163.9999 1.5290 0.0000 35033.9952 -53227.2851 306.9461 -88261.2802 -53046.5567 307.4656 -12489.6597 -327.9878 456621.2357 -2.6513 -2.1222 SMD 1666300 -15.4656 -6.54486 -11.3145 0 -0 10.255 PRESSURE: 1666300 -11749.8 137.975 313.952 137.975 -11517.8 -92.3691 325.183 -110.634 -13231.3 GPRESSURE: 1666300 692.55 116.523 209.98 137.199 688.083 -5.45731 322.215 -137.049 -995.377 PRESSAVG: 1666300 688.783 54.7858 171.914 54.7858 578.695 -70.821 179.698 -85.2509 -1245.1 GPRESSAVG: 1666300 689.819 65.1813 173.155 54.4352 579.675 -66.2437 172.756 -81.1482 -1239.38 ENERGY: 1666300 6354.9391 12083.7214 5064.1789 244.4692 -113519.1749 1433.8767 1.5334 0.0000 35131.3247 -53205.1314 307.7988 -88336.4561 -53017.8278 307.9078 -12166.2850 128.4185 455934.5554 7.4599 10.0366 SMD 1666400 -15.8378 -6.08164 -11.0197 0 0 -92.5183 PRESSURE: 1666400 -11699.7 270.773 219.332 270.773 -11282.4 52.7671 236.831 38.7751 -14142.4 GPRESSURE: 1666400 675.616 -1.20262 233.514 95.7319 862.129 62.6113 283.963 120.315 -1813.26 PRESSAVG: 1666400 634.893 75.4022 58.2031 75.4022 690.58 -62.3385 74.3451 -77.127 -1300.49 GPRESSAVG: 1666400 629.493 76.5109 52.994 71.9267 695.961 -61.4666 78.3103 -73.5034 -1301.12 ENERGY: 1666400 6374.8444 12267.7770 5087.1343 252.0168 -113248.7904 1123.8924 3.4206 0.0000 34984.0613 -53155.6436 306.5086 -88139.7049 -52975.2366 307.9829 -12374.8307 -91.8395 456166.1541 8.3275 8.1100 SMD 1666500 -15.5548 -6.11757 -11.2615 0 0 -8.87507 PRESSURE: 1666500 -11858 393.565 88.1096 393.565 -11647.8 -305.546 103.513 -324.383 -13401 GPRESSURE: 1666500 643.712 228.018 104.543 233.078 583.161 -154.163 220.354 -133.228 -1297.96 PRESSAVG: 1666500 584.412 94.9644 40.0375 94.9644 714.548 -73.6966 58.5142 -90.559 -1341.1 GPRESSAVG: 1666500 596.653 90.2642 36.7531 88.9942 702.025 -69.2909 61.3571 -106.192 -1342.87 ENERGY: 1666500 6352.7350 12191.9466 5074.4910 259.8416 -113283.7115 1321.1814 2.0338 0.0000 34919.5798 -53161.9023 305.9436 -88081.4821 -52982.0816 308.1939 -12302.2734 -23.6966 455620.1146 -14.0451 -14.7315 SMD 1666600 -15.4688 -6.18083 -11.5311 0 -0 84.4646 PRESSURE: 1666600 -11565.3 282.688 133.007 282.688 -11678.9 -197.991 143.011 -211.781 -13329.9 GPRESSURE: 1666600 629.868 368.134 103.095 202.92 622.459 153.853 264.848 -170.664 -1392.67 PRESSAVG: 1666600 610.176 85.1534 68.8847 85.1534 630.187 -70.8874 79.7339 -86.8321 -1227.75 GPRESSAVG: 1666600 604.355 86.6185 73.2718 100.633 636.907 -83.1703 86.1849 -73.5048 -1231.27 ENERGY: 1666600 6338.7269 12259.2999 5069.3177 255.8464 -113473.3319 1391.6710 1.2633 0.0000 34987.6909 -53169.5158 306.5404 -88157.2066 -52989.5673 308.2230 -12191.3554 -46.7802 455462.5041 4.2034 3.3303 SMD 1666700 -15.5977 -6.09968 -11.3317 0 -0 14.8278 PRESSURE: 1666700 -11782.9 78.0918 194.592 78.0918 -11986.9 -509.599 206.107 -531.819 -13177 GPRESSURE: 1666700 405.204 190.664 17.9108 159.827 544.688 -120.342 93.6486 -33.3646 -1097.6 PRESSAVG: 1666700 697.339 59.2676 154.778 59.2676 592.354 -10.2065 163.935 -26.2763 -1314.84 GPRESSAVG: 1666700 684.036 54.0876 159.647 63.6976 602.372 5.66935 159.104 -29.6153 -1307.81 ENERGY: 1666700 6415.3629 12137.0312 5075.2406 265.9132 -113683.7345 1334.1539 2.9332 0.0000 35312.9289 -53140.1707 309.3899 -88453.0996 -52958.9677 308.5218 -12315.5911 -49.2376 455884.7570 -8.3835 -7.1349 SMD 1666800 -15.4155 -6.40258 -11.6473 0 -0 124.123 PRESSURE: 1666800 -10908.3 72.6243 485.139 72.6243 -11400.8 -204.387 496.316 -227.211 -12792.5 GPRESSURE: 1666800 912.648 140.248 213.097 37.8263 623.536 -179.828 403.098 -72.1352 -1004.55 PRESSAVG: 1666800 784.587 50.4921 178.037 50.4921 516.179 -101.342 188.314 -124.646 -1237.75 GPRESSAVG: 1666800 783.844 51.0922 165.71 49.8049 507.049 -121.706 181.163 -121.195 -1238.33 ENERGY: 1666800 6311.1348 12286.1924 5021.5539 243.0085 -113004.0022 1036.8787 4.6406 0.0000 35001.6518 -53098.9414 306.6627 -88100.5933 -52910.5588 308.2856 -11700.5343 177.2096 456413.0665 21.0063 17.5204 SMD 1666900 -15.8071 -6.4112 -11.2589 0 0 -11.151 PRESSURE: 1666900 -11831.7 -293.724 58.3286 -293.724 -11185.7 -275.4 70.8092 -294.53 -13398.9 GPRESSURE: 1666900 557.682 8.95423 29.791 -121.728 817.937 -11.0179 197.047 -115.548 -1275.79 PRESSAVG: 1666900 764.546 -25.8064 125.644 -25.8064 602.883 -175.206 139.025 -192.907 -1344.19 GPRESSAVG: 1666900 782.177 -13.3797 134.218 -37.034 595.765 -167.882 149.458 -200.944 -1344.15 ENERGY: 1666900 6286.0005 12312.9476 5006.7879 242.1950 -113527.8125 1201.5446 2.1639 0.0000 35229.4994 -53246.6736 308.6590 -88476.1729 -53055.4925 308.4089 -12138.7700 33.2771 455603.6171 7.7471 11.2642 SMD 1667000 -15.6357 -6.82569 -11.2763 0 0 -5.46173 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1667000 -11831.2 -118.702 420.974 -118.702 -11665.9 -393.837 436.73 -399.914 -13843 GPRESSURE: 1667000 550.236 -60.305 288.349 -299.609 386.942 -294.592 361.796 -223.203 -1336.85 PRESSAVG: 1667000 656.052 -55.495 114.969 -55.495 662.568 -137.574 127.833 -151.785 -1319.42 GPRESSAVG: 1667000 654.718 -63.0139 116.089 -52.1672 677.221 -137.709 128.512 -139.966 -1322.45 TIMING: 1667000 CPU: 9349.5, 0.022967/step Wall: 9349.5, 0.022967/step, 35.6754 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1667000 6289.4824 12331.0181 5018.4831 243.2029 -113402.9289 1070.3421 2.1861 0.0000 35280.3229 -53167.8913 309.1042 -88448.2142 -52973.8606 308.4273 -12446.7269 -133.2238 457003.9965 -0.2661 3.1636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1667000 WRITING COORDINATES TO DCD FILE AT STEP 1667000 WRITING COORDINATES TO RESTART FILE AT STEP 1667000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1667000 FINISHED WRITING RESTART VELOCITIES SMD 1667100 -15.8706 -7.15768 -11.0471 0 0 -85.4402 PRESSURE: 1667100 -11523.8 -285.923 429.159 -285.923 -11910 55.5117 448.564 47.5949 -13790.2 GPRESSURE: 1667100 686.825 -220.617 285.406 -282.81 134.945 -43.8275 264.067 -19.5318 -1442.82 PRESSAVG: 1667100 715.72 -82.3462 209.085 -82.3462 472.119 -63.5425 226.991 -68.3521 -1248.94 GPRESSAVG: 1667100 697.016 -86.0161 206.695 -73.8403 464.894 -58.6113 223.617 -77.9169 -1235.89 ENERGY: 1667100 6409.0740 12242.2499 5078.4549 233.6036 -113576.2980 1273.7145 3.5845 0.0000 35091.4698 -53244.1469 307.4496 -88335.6167 -53060.7632 308.5777 -12408.0395 -207.0179 455817.4176 -20.3661 -24.6589 SMD 1667200 -15.7961 -6.80122 -10.8042 0 0 -170.163 PRESSURE: 1667200 -11877.7 -75.9523 214.856 -75.9523 -11722.7 113.973 234.822 99.4793 -13301.3 GPRESSURE: 1667200 669.647 -99.1861 196.566 -61.855 550.703 163.769 120.06 174.416 -1104.33 PRESSAVG: 1667200 678.9 -41.4873 233.233 -41.4873 634.903 -69.4534 253.562 -82.0565 -1325 GPRESSAVG: 1667200 686.111 -29.5828 237.439 -53.0863 636.524 -79.2512 249.431 -71.9555 -1329.71 ENERGY: 1667200 6398.6591 12153.2775 5055.1547 251.3848 -113523.1486 1270.8904 3.7821 0.0000 35051.6690 -53338.3311 307.1009 -88390.0000 -53154.5433 308.7971 -12300.5549 38.6738 455962.1181 -3.7314 -2.3583 LDB: ============= START OF LOAD BALANCING ============== 9361.68 LDB: ============== END OF LOAD BALANCING =============== 9361.68 SMD 1667300 -15.8797 -6.62969 -11.6731 0 -0 131.361 PRESSURE: 1667300 -11453.3 -118.352 67.8283 -118.352 -11940.7 139.882 78.5028 126.984 -13599 GPRESSURE: 1667300 795.492 -168.815 -4.55811 27.4286 498.35 98.7791 -58.9719 175 -1446.56 PRESSAVG: 1667300 641.933 29.6841 70.3467 29.6841 631.265 -38.1006 83.9497 -51.8869 -1328.82 GPRESSAVG: 1667300 647.539 24.4042 71.8451 29.4615 632.87 -19.3157 91.3187 -61.5156 -1332.93 ENERGY: 1667300 6372.6036 12223.7946 5033.7730 266.6660 -113513.5365 1265.4668 2.1060 0.0000 35084.2036 -53264.9231 307.3860 -88349.1266 -53084.8784 308.5474 -12331.0047 -50.9055 455683.3709 -18.5396 -17.5080 LDB: ============= START OF LOAD BALANCING ============== 9363.98 LDB: TIME 9363.99 LOAD: AVG 1.51002 MAX 1.57614 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22667 LDB: TIME 9363.99 LOAD: AVG 1.51002 MAX 1.57614 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22667 LDB: ============== END OF LOAD BALANCING =============== 9363.99 SMD 1667400 -16.3602 -6.31879 -11.6041 0 -0 107.042 PRESSURE: 1667400 -11415.2 74.2057 185.993 74.2057 -11275.8 -53.7006 198.65 -62.6837 -13562.6 GPRESSURE: 1667400 658.671 91.9352 200.43 78.556 1049.5 213.992 178.435 -27.8393 -1107.56 PRESSAVG: 1667400 642.895 25.8133 69.174 25.8133 668.114 -74.3883 79.2981 -84.9654 -1370.23 GPRESSAVG: 1667400 640.066 23.5769 76.8472 28.9971 656.137 -85.5838 67.654 -85.1133 -1364.58 ENERGY: 1667400 6306.9611 12325.0688 5024.6148 258.6205 -113812.1815 1452.5392 1.8597 0.0000 35237.2567 -53205.2607 308.7269 -88442.5174 -53022.8710 308.9996 -12084.5253 200.2016 455306.2407 -19.7392 -22.7939 SMD 1667500 -15.9542 -6.34537 -11.4011 0 -0 36.1575 PRESSURE: 1667500 -11691.2 -41.114 -516.941 -41.114 -11944.9 434.442 -501.647 431.297 -12893.7 GPRESSURE: 1667500 481.754 1.13218 -134.717 -29.5018 429.407 255.514 16.2589 264.789 -886.656 PRESSAVG: 1667500 693.116 -42.3073 38.6003 -42.3073 646.488 -32.0547 53.4823 -40.3548 -1282.95 GPRESSAVG: 1667500 680.903 -44.26 36.982 -35.3731 657.632 -36.9902 61.3305 -39.2486 -1291.22 ENERGY: 1667500 6424.9353 12215.7371 5084.6763 250.1951 -113459.1266 1083.7706 2.7958 0.0000 35255.8337 -53141.1827 308.8897 -88397.0164 -52964.7545 309.3980 -12176.5948 8.1687 455324.9967 18.8863 15.7714 SMD 1667600 -15.8928 -6.79712 -11.4707 0 -0 60.0005 PRESSURE: 1667600 -11486.8 -47.7434 -37.3384 -47.7434 -11445 333.628 -26.1272 326.526 -12833.3 GPRESSURE: 1667600 657.296 -41.8221 202.248 45.3243 741.845 221.32 240.655 91.7567 -709.779 PRESSAVG: 1667600 632.099 -35.5722 109.715 -35.5722 515.299 10.1143 125.165 3.36455 -1149.6 GPRESSAVG: 1667600 642.448 -25.4496 109.546 -40.596 509.875 10.3883 120.248 3.29999 -1151.19 ENERGY: 1667600 6480.1880 12255.1881 5029.1423 238.2002 -113928.7975 1483.5333 1.8483 0.0000 35218.6023 -53222.0949 308.5635 -88440.6972 -53036.2157 309.9637 -11921.6828 229.7876 454594.1187 -0.7353 0.3792 SMD 1667700 -15.6576 -6.89503 -11.1293 0 0 -58.9383 PRESSURE: 1667700 -12485.1 208.823 -119.97 208.823 -11779.3 0.0443926 -114.873 -10.6936 -13882.5 GPRESSURE: 1667700 -158.777 105.561 -106.654 -25.2452 368.294 105.588 -9.75099 7.51197 -1573.41 PRESSAVG: 1667700 579.996 -79.753 51.1907 -79.753 645.214 67.3652 56.4625 62.0558 -1199.86 GPRESSAVG: 1667700 586.889 -100.37 41.5336 -74.7692 638.434 70.7845 53.3009 67.565 -1201.4 ENERGY: 1667700 6345.6560 12266.6915 5066.5497 265.2245 -113298.8609 1023.8285 1.0530 0.0000 35106.8116 -53223.0461 307.5840 -88329.8577 -53033.3868 308.3680 -12715.6318 -454.6322 456542.0753 8.4494 7.9729 SMD 1667800 -16.1471 -6.82014 -11.0039 0 0 -102.853 PRESSURE: 1667800 -11432.9 -97.8732 -274.616 -97.8732 -11840.9 -64.6637 -260.874 -83.7331 -13607.7 GPRESSURE: 1667800 567.268 -206.828 -101.425 -109.854 505.135 -181.007 72.2807 -56.3808 -1448.25 PRESSAVG: 1667800 586.841 -1.39141 86.2226 -1.39141 624.907 2.94562 95.5853 -11.6803 -1206.49 GPRESSAVG: 1667800 578.939 9.08377 89.2131 1.67297 632.301 3.68969 91.8355 -20.9041 -1199.6 ENERGY: 1667800 6409.7773 12279.6281 5012.1635 234.3978 -113418.7970 1084.1444 2.4818 0.0000 35156.9985 -53239.2056 308.0238 -88396.2040 -53053.0630 308.5304 -12293.8086 -125.2836 456396.4596 1.7538 3.8787 SMD 1667900 -16.0891 -6.63321 -11.0509 0 0 -86.8736 PRESSURE: 1667900 -11432.6 -52.079 86.9444 -52.079 -11157.7 -220.017 108.236 -243.315 -12756.5 GPRESSURE: 1667900 831.878 -84.6073 121.064 -244.133 978.071 18.6894 92.4198 9.72958 -902.024 PRESSAVG: 1667900 486.128 -16.5901 63.903 -16.5901 566.259 -28.4476 81.5555 -45.6274 -1056.33 GPRESSAVG: 1667900 487.764 -13.0081 64.6635 -27.5657 568.672 -30.5692 92.6828 -39.8387 -1057.57 ENERGY: 1667900 6237.8494 12209.0447 5104.9824 240.5770 -113742.2244 1383.3327 3.4513 0.0000 35360.7953 -53202.1915 309.8093 -88562.9868 -53015.9613 308.5471 -11782.2553 302.6416 456371.3689 -1.3153 -0.3793 SMD 1668000 -15.9799 -6.64322 -11.4585 0 -0 54.3522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1668000 -11845.9 -187.949 -11.0118 -187.949 -11572 -294.173 5.0689 -309.999 -13350 GPRESSURE: 1668000 425.408 -130.708 -157.393 -160.189 741.454 42.1045 21.1128 -185.374 -1411.77 PRESSAVG: 1668000 587.56 6.07918 119.169 6.07918 488.365 -80.1448 139.933 -100.997 -1172.56 GPRESSAVG: 1668000 588.16 12.4103 117.908 8.38385 487.278 -68.4293 133.964 -105.679 -1174.94 TIMING: 1668000 CPU: 9372.38, 0.0228795/step Wall: 9372.38, 0.0228795/step, 35.5332 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1668000 6307.6490 12202.3122 4975.9684 251.0570 -113693.2613 1268.6268 3.0519 0.0000 35484.8695 -53199.7266 310.8964 -88684.5961 -53011.7305 309.6956 -12255.9414 -81.6368 455564.8456 -32.2109 -33.1672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1668000 WRITING COORDINATES TO DCD FILE AT STEP 1668000 WRITING COORDINATES TO RESTART FILE AT STEP 1668000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1668000 FINISHED WRITING RESTART VELOCITIES SMD 1668100 -16.0224 -6.79556 -11.5258 0 -0 77.3917 PRESSURE: 1668100 -11347.2 238.358 -77.9534 238.358 -11109 -584.584 -60.0795 -610.548 -13045.1 GPRESSURE: 1668100 818.468 189.13 -60.1026 389.891 928.136 -219.105 -74.9685 -229.212 -1280.06 PRESSAVG: 1668100 610.464 53.5744 49.3204 53.5744 591.633 -74.4877 65.3939 -92.2175 -1226.53 GPRESSAVG: 1668100 612.903 51.5422 44.4645 56.2317 592.901 -90.0194 67.0903 -86.3401 -1224.51 ENERGY: 1668100 6334.8350 12244.8449 5065.0589 242.9517 -113209.1723 956.2844 4.2371 0.0000 35132.8135 -53228.1469 307.8119 -88360.9604 -53038.6859 309.3815 -11833.7479 155.5138 456174.2933 -8.1458 -6.2352 SMD 1668200 -15.5591 -6.87188 -11.1026 0 0 -69.975 PRESSURE: 1668200 -11927 -13.9891 231.407 -13.9891 -11755.1 -470.192 240.182 -490.201 -13655.3 GPRESSURE: 1668200 294.092 -73.1173 49.8888 3.1628 327.168 -316.438 152.686 -181.996 -1415.39 PRESSAVG: 1668200 531.034 65.4759 -36.5126 65.4759 655.325 -85.68 -25.7559 -107.109 -1144.5 GPRESSAVG: 1668200 523.631 58.4628 -22.0693 65.0045 653.87 -81.726 -28.0467 -112.541 -1138.35 ENERGY: 1668200 6385.8885 12239.1007 5066.7303 240.7868 -113646.0422 1213.4359 3.3803 0.0000 35294.6964 -53202.0234 309.2302 -88496.7198 -53023.0837 308.6775 -12445.7883 -264.7104 455141.6549 13.9526 13.0518 SMD 1668300 -16.0794 -7.36155 -11.1303 0 0 -60.6975 PRESSURE: 1668300 -11685.1 -95.103 164.748 -95.103 -11302.3 5.64298 180.674 -8.1 -12884.7 GPRESSURE: 1668300 593.831 -18.5941 -48.312 -72.607 885.23 -78.0058 27.4986 -2.66476 -633.007 PRESSAVG: 1668300 629.43 -46.9141 -4.93237 -46.9141 583.9 -54.5213 6.57477 -74.5597 -1263.46 GPRESSAVG: 1668300 629.537 -49.7288 -9.78398 -38.1256 581.489 -57.948 17.3765 -75.4619 -1267.57 ENERGY: 1668300 6413.7079 12291.9634 5017.2456 233.9288 -113391.5512 1035.8957 3.0197 0.0000 35213.9122 -53181.8779 308.5224 -88395.7901 -52995.3376 309.0568 -11957.3644 282.0182 455538.4105 -16.7117 -18.8469 SMD 1668400 -15.9792 -7.35341 -11.4337 0 -0 44.3793 PRESSURE: 1668400 -11958.5 -257.901 304.486 -257.901 -11310.4 -113.044 323.73 -122.666 -13459.1 GPRESSURE: 1668400 675.671 -67.2893 227.756 -215.647 846.414 -40.6959 221.857 -131.045 -1201 PRESSAVG: 1668400 470.837 105.396 80.6572 105.396 721.965 -77.4302 98.8631 -86.4589 -1173 GPRESSAVG: 1668400 472.707 105.002 76.6074 104.373 724.214 -75.2131 93.1239 -88.4556 -1172.57 ENERGY: 1668400 6422.3266 12283.0089 5010.0950 246.8908 -113602.1746 1151.6365 3.6974 0.0000 35122.6298 -53361.8896 307.7226 -88484.5194 -53179.6049 308.7961 -12242.6510 107.0291 455407.2552 6.6005 8.1171 SMD 1668500 -14.8089 -7.42853 -11.1397 0 0 -58.1035 PRESSURE: 1668500 -12126.1 216.958 -16.7498 216.958 -11730.6 -180.754 -1.7184 -185.775 -13778.2 GPRESSURE: 1668500 93.5508 112.459 13.5729 332.698 444.529 -45.3505 71.8815 -6.75995 -1506.56 PRESSAVG: 1668500 592.115 90.8913 60.5752 90.8913 649.969 -62.188 79.6209 -69.579 -1227.82 GPRESSAVG: 1668500 593.452 98.3757 60.738 87.5513 658.002 -71.1587 73.8904 -66.3314 -1233.17 ENERGY: 1668500 6380.6419 12297.6892 5056.3370 238.3806 -113505.0964 1030.4484 2.5286 0.0000 35106.8335 -53392.2371 307.5842 -88499.0706 -53203.2823 308.2625 -12544.9912 -322.8267 455667.4187 4.7545 6.0933 SMD 1668600 -14.908 -7.54344 -10.6776 0 0 -218.985 PRESSURE: 1668600 -11088.7 181.502 20.8106 181.502 -11483.1 -221.366 32.33 -230.875 -13305.9 GPRESSURE: 1668600 1082.91 22.0584 175.453 178.616 926.247 -78.9112 8.19405 -171.229 -1110.21 PRESSAVG: 1668600 599.453 137.917 47.4139 137.917 694.465 -52.8442 61.0691 -61.4827 -1224.96 GPRESSAVG: 1668600 593.298 134.039 45.2613 132.376 690.58 -44.0858 65.7957 -49.8819 -1216.79 ENERGY: 1668600 6418.8188 12260.8400 5055.6395 260.9920 -113923.0857 1387.0376 1.0449 0.0000 35145.5438 -53393.1691 307.9234 -88538.7130 -53207.6891 308.6209 -11959.2560 299.6480 454787.6184 22.9854 22.3642 SMD 1668700 -15.047 -7.57231 -10.8139 0 0 -171.988 PRESSURE: 1668700 -11617.4 85.8785 118.137 85.8785 -11956.4 -193.57 130.371 -191.108 -13693.2 GPRESSURE: 1668700 632.728 87.8066 226.564 247.076 425.171 -63.9907 80.3879 -179.601 -1655.15 PRESSAVG: 1668700 623.593 52.8548 55.5742 52.8548 605.56 -34.9591 66.885 -37.865 -1265.71 GPRESSAVG: 1668700 630.938 53.8197 55.7024 55.4642 602.602 -35.4742 63.6779 -40.2471 -1267.69 ENERGY: 1668700 6335.3435 12236.7661 5111.9612 266.5806 -113862.4192 1290.6417 1.8645 0.0000 35273.6216 -53345.6398 309.0455 -88619.2615 -53158.1197 309.0660 -12422.3347 -199.0843 454807.4410 -12.1845 -11.3841 SMD 1668800 -14.81 -7.50241 -10.7571 0 0 -192.088 PRESSURE: 1668800 -11319.9 -197.727 128.513 -197.727 -11178.4 294.391 144.538 294.558 -13559.8 GPRESSURE: 1668800 891.997 -273.469 46.9552 -41.2931 744.279 192.182 184.417 169.302 -1318.71 PRESSAVG: 1668800 565.577 8.06486 86.1806 8.06486 594.853 58.3069 102.325 60.839 -1155.73 GPRESSAVG: 1668800 561.464 9.91986 83.6886 4.72744 595.113 58.2965 104.44 53.5115 -1159.82 ENERGY: 1668800 6353.0897 12222.2382 5091.6161 250.1937 -113767.0074 1232.7944 3.1100 0.0000 35234.6468 -53379.3184 308.7041 -88613.9653 -53187.4039 308.3849 -12019.3300 105.8564 454677.9250 1.5652 -1.0804 SMD 1668900 -15.617 -7.39705 -10.9047 0 0 -141.146 PRESSURE: 1668900 -11540.9 442.638 233.11 442.638 -11466.6 251.211 242.972 246.896 -13173 GPRESSURE: 1668900 815.911 228.634 319.774 433.93 757.312 214.418 180.734 149.9 -1054.13 PRESSAVG: 1668900 602.421 30.0989 61.0632 30.0989 673.097 23.4058 69.7036 20.0197 -1301.61 GPRESSAVG: 1668900 605.208 23.0686 62.9946 35.6909 673.895 20.4824 63.0846 16.0626 -1302.65 ENERGY: 1668900 6407.9664 12215.3038 5043.6220 241.3104 -113522.9421 1252.7750 2.7232 0.0000 34964.0942 -53395.1470 306.3336 -88359.2413 -53213.0150 307.6471 -12060.1543 173.0294 455489.0403 -8.6960 -7.8505 SMD 1669000 -15.7631 -6.98352 -11.2128 0 0 -34.47 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1669000 -11887.8 98.8002 -332.32 98.8002 -11984.4 -651.263 -326.486 -650.738 -13399 GPRESSURE: 1669000 384.23 107.794 -149.358 74.2241 316.908 -230.919 -313.611 -190.934 -1289.78 PRESSAVG: 1669000 614.5 98.8772 127.815 98.8772 573.279 -41.7976 135.809 -45.8519 -1154.05 GPRESSAVG: 1669000 615.457 102.568 133.558 87.3773 575.366 -31.3298 140.862 -41.7961 -1154.91 TIMING: 1669000 CPU: 9395.25, 0.0228736/step Wall: 9395.25, 0.0228736/step, 35.5175 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1669000 6247.8536 12246.5837 5021.5333 234.4061 -113489.5991 1161.1653 1.8344 0.0000 35207.1077 -53369.1150 308.4628 -88576.2227 -53183.2078 308.0106 -12423.7559 -196.2126 455662.7080 11.2416 11.9710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1669000 WRITING COORDINATES TO DCD FILE AT STEP 1669000 WRITING COORDINATES TO RESTART FILE AT STEP 1669000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1669000 FINISHED WRITING RESTART VELOCITIES SMD 1669100 -15.6704 -6.34414 -11.1852 0 0 -44.4062 PRESSURE: 1669100 -11318.2 43.4502 112.729 43.4502 -11077 -577.821 119.672 -577.615 -12511.3 GPRESSURE: 1669100 912.001 162.972 132.38 -80.3103 1284.1 -320.167 82.2409 -147.099 -585.155 PRESSAVG: 1669100 572.705 92.0217 153.767 92.0217 640.225 -9.14045 160.664 -7.80778 -1207.73 GPRESSAVG: 1669100 579.312 95.8806 150.321 101.486 641.948 -17.6433 156.285 -9.10134 -1213.81 ENERGY: 1669100 6352.0039 12402.1267 5093.3497 230.6766 -113823.3627 1364.7751 2.7585 0.0000 35066.7120 -53310.9602 307.2327 -88377.6722 -53132.7452 308.3998 -11635.4935 536.9827 454972.3238 1.7345 2.4829 SMD 1669200 -16.0953 -6.17169 -11.5649 0 -0 87.1742 PRESSURE: 1669200 -12464.8 129.554 -43.8543 129.554 -12493.4 140.458 -40.7187 145.874 -14062.5 GPRESSURE: 1669200 199.843 186.856 -30.5243 190.184 26.8377 -127.407 51.3194 119.233 -1976.04 PRESSAVG: 1669200 550.6 37.0824 46.4921 37.0824 662.359 -89.854 51.7028 -89.003 -1250.32 GPRESSAVG: 1669200 545.274 46.3727 43.0986 29.8026 664.182 -87.7148 58.1549 -91.9122 -1240.44 ENERGY: 1669200 6423.0174 12215.8341 5036.0323 252.2954 -113529.3141 1166.3119 2.7387 0.0000 35082.4314 -53350.6529 307.3704 -88433.0843 -53164.1682 308.0743 -13006.9158 -583.1191 456435.0018 -12.4535 -10.3292 SMD 1669300 -16.195 -6.23022 -11.2776 0 0 -13.0051 PRESSURE: 1669300 -12079.6 -272.368 -121.057 -272.368 -11729.8 24.1321 -118.783 31.1005 -13354.9 GPRESSURE: 1669300 604.619 -20.789 -116.01 -121.267 633.465 102.169 -157.739 -0.569229 -1223.21 PRESSAVG: 1669300 528.856 39.257 67.2664 39.257 665.409 -2.61526 68.475 5.73683 -1224.14 GPRESSAVG: 1669300 536.782 24.2601 58.4459 54.3826 664.185 -11.2567 66.6955 -0.540253 -1227.49 ENERGY: 1669300 6392.4638 12236.3491 5043.6925 248.2668 -113671.5599 1243.2376 4.0760 0.0000 35088.1692 -53415.3050 307.4207 -88503.4742 -53223.9443 307.5548 -12388.0768 4.9592 456262.9946 -9.9596 -8.8401 SMD 1669400 -16.2218 -6.99623 -10.805 0 0 -177.536 PRESSURE: 1669400 -11764.9 333.477 266.108 333.477 -11524 180.73 278.251 189.728 -13624.6 GPRESSURE: 1669400 286.088 383.831 -45.3661 420.274 615.239 222.815 -105.491 -10.2412 -1497.39 PRESSAVG: 1669400 635.286 123.301 74.067 123.301 583.766 -7.41201 81.5496 -2.08638 -1161.27 GPRESSAVG: 1669400 619.047 127.399 91.4094 111.404 574.48 -8.41031 77.805 -2.46847 -1158.74 ENERGY: 1669400 6433.7528 12334.0307 5015.3502 256.6004 -113393.4988 1143.0844 2.7773 0.0000 34804.9898 -53402.9132 304.9397 -88207.9030 -53225.3358 307.8656 -12304.5016 -198.6859 456828.5673 19.2623 11.5945 SMD 1669500 -15.9727 -7.26684 -11.1405 0 0 -61.3066 PRESSURE: 1669500 -11668.5 -1.39366 171.788 -1.39366 -11705.6 186.817 176.837 187.602 -13383.7 GPRESSURE: 1669500 446.496 110.259 -178.65 54.0315 786.194 64.8001 -217.156 42.2373 -1234.81 PRESSAVG: 1669500 555.916 -39.3578 68.5229 -39.3578 577.748 -43.3542 77.0618 -36.8752 -1125.98 GPRESSAVG: 1669500 546.961 -37.1277 58.4817 -32.0169 585.193 -37.9275 75.7905 -22.7265 -1126.68 ENERGY: 1669500 6307.7302 12110.6803 5049.4307 250.2467 -113313.8630 1162.7248 1.7047 0.0000 35147.4766 -53283.8690 307.9403 -88431.3456 -53105.9131 307.1573 -12252.5960 -0.7056 456338.7169 2.5628 1.8263 SMD 1669600 -15.5532 -7.55624 -10.6768 0 0 -222.749 PRESSURE: 1669600 -11831.6 -13.6298 103.469 -13.6298 -11895 100.214 107.024 96.7902 -13104.6 GPRESSURE: 1669600 -21.2641 42.23 64.3484 -51.2969 208.573 18.8337 -20.3585 26.1831 -1178 PRESSAVG: 1669600 600.022 26.2176 42.221 26.2176 634.537 70.5781 44.3866 69.3998 -1227.83 GPRESSAVG: 1669600 612.455 15.9984 45.555 22.6751 632.436 71.8664 44.2838 67.4917 -1235.37 ENERGY: 1669600 6413.8216 12098.2465 5057.2406 238.3512 -113413.3370 1227.0106 2.0862 0.0000 35059.2022 -53317.3781 307.1669 -88376.5803 -53133.3895 307.4418 -12277.0912 -330.2299 456042.4323 2.2448 3.1727 SMD 1669700 -15.3294 -7.40009 -10.9341 0 0 -133.704 PRESSURE: 1669700 -11147.6 -62.7435 208.602 -62.7435 -11677 121.49 219.549 123.903 -13270.8 GPRESSURE: 1669700 419.759 -10.8863 186.561 -283.904 451.956 13.4292 238.854 26.4632 -1371.18 PRESSAVG: 1669700 572.526 38.8696 53.4798 38.8696 567.541 49.396 63.52 49.968 -1177.96 GPRESSAVG: 1669700 570.74 32.9824 52.1079 50.8056 565.353 54.8563 71.1774 50.4342 -1179.57 ENERGY: 1669700 6286.9411 12280.1285 5099.1998 246.0178 -113429.9446 1246.1148 1.8316 0.0000 34945.5208 -53324.1901 306.1709 -88269.7109 -53140.2804 307.1019 -12031.8127 -166.4876 457041.5887 -12.6321 -14.4933 SMD 1669800 -15.3735 -6.96658 -11.054 0 0 -92.4237 PRESSURE: 1669800 -10908.8 196.918 -139.021 196.918 -11622.2 52.7404 -129.149 46.9869 -12802.3 GPRESSURE: 1669800 941.382 219.214 -5.23734 126.327 802.549 -89.784 -127.525 -98.4095 -667.656 PRESSAVG: 1669800 578.266 104.82 107.966 104.82 554.744 -34.8223 119.882 -36.0628 -1150.49 GPRESSAVG: 1669800 587.224 120.75 106.224 96.2073 563.654 -42.397 121.396 -33.5975 -1145.14 ENERGY: 1669800 6296.2283 12228.4340 5020.3925 267.6834 -113479.3587 1163.0886 1.1540 0.0000 35190.9925 -53311.3854 308.3216 -88502.3779 -53126.2472 308.3566 -11777.7540 358.7584 456187.4568 -5.8258 1.9120 SMD 1669900 -15.9101 -6.76328 -10.816 0 0 -175.422 PRESSURE: 1669900 -11055.9 -133.236 -172.139 -133.236 -11862.1 -210.203 -163.571 -215.631 -13399.8 GPRESSURE: 1669900 611.425 84.4512 73.0571 -104.523 301.445 -57.4235 -38.9395 -334.917 -1374.2 PRESSAVG: 1669900 590.377 119.492 -22.2999 119.492 571.275 -51.6716 -13.5259 -58.6746 -1214.81 GPRESSAVG: 1669900 586.431 124.163 -19.64 117.72 568.016 -50.9851 -17.7832 -62.0385 -1207.04 ENERGY: 1669900 6302.4384 12206.8048 5100.6281 257.7172 -113371.9335 1149.1947 1.1999 0.0000 35077.4957 -53276.4547 307.3272 -88353.9504 -53088.0447 308.2460 -12105.9100 -153.7753 455901.9554 -17.7210 -17.5304 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1670000 -15.5002 -6.47274 -11.2478 0 0 -25.7855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1670000 -11564.4 434.338 168.929 434.338 -12193.3 -75.6914 182.586 -79.557 -13771.1 GPRESSURE: 1670000 552.149 93.1941 168.001 -42.7901 366.795 26.0254 215.047 -110.553 -1377.43 PRESSAVG: 1670000 640.497 91.0625 -38.9593 91.0625 529.572 -164.572 -26.5502 -170.75 -1214.23 GPRESSAVG: 1670000 636.145 89.8775 -31.2586 80.5577 535.215 -160.055 -27.9787 -174.233 -1211.59 TIMING: 1670000 CPU: 9418.08, 0.0228344/step Wall: 9418.08, 0.0228344/step, 35.4505 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670000 6389.1312 12213.5879 5036.2120 251.0659 -113653.3114 1283.3289 2.1396 0.0000 35183.4354 -53294.4105 308.2554 -88477.8459 -53112.3974 308.3741 -12509.6072 -152.8275 455549.6643 -14.7219 -13.4101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1670000 WRITING COORDINATES TO DCD FILE AT STEP 1670000 WRITING COORDINATES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART VELOCITIES SMD 1670100 -15.8411 -6.70854 -11.2694 0 0 -18.6201 PRESSURE: 1670100 -11756.3 416.481 104.219 416.481 -11382.5 55.0201 116.897 63.302 -13881.4 GPRESSURE: 1670100 547.43 -9.49158 -24.3228 65.3842 977.713 61.0408 122.354 95.2298 -1555.13 PRESSAVG: 1670100 570.714 148.134 74.0901 148.134 659.545 -49.6168 87.5322 -44.8831 -1187.29 GPRESSAVG: 1670100 579.727 138.292 58.1231 144.654 643.218 -56.0832 90.4001 -39.4549 -1189.01 ENERGY: 1670100 6384.7590 12095.4638 5023.8185 249.4071 -113593.4940 1372.6210 2.8865 0.0000 35033.7151 -53430.8230 306.9436 -88464.5381 -53249.5051 308.1837 -12340.0837 -9.9967 455838.0473 14.3218 11.3109 SMD 1670200 -16.3194 -6.71487 -11.2049 0 0 -41.3916 PRESSURE: 1670200 -11059.2 278.279 -64.6542 278.279 -11765.4 -22.7 -57.3896 -13.5663 -13405.7 GPRESSURE: 1670200 834.194 -30.3802 114.9 129.534 444.818 -109.659 144.338 -57.7599 -1412.73 PRESSAVG: 1670200 593.465 32.0167 -39.9759 32.0167 575.163 -18.2308 -29.1007 -7.80024 -1242.54 GPRESSAVG: 1670200 589.811 31.7078 -23.6702 49.4704 575.979 -14.4343 -38.7121 -5.28819 -1250.66 ENERGY: 1670200 6380.3694 12221.1104 5040.1557 266.5876 -113840.3914 1447.7102 2.2985 0.0000 35113.6164 -53368.5432 307.6437 -88482.1597 -53181.5257 307.4282 -12076.7759 -44.5734 456759.4546 -24.6390 -28.2886 SMD 1670300 -15.873 -7.03212 -11.3355 0 -0 3.63795 PRESSURE: 1670300 -11379.3 -40.6955 -171.895 -40.6955 -11570.2 -166.517 -157.376 -157.47 -13246.1 GPRESSURE: 1670300 1054.07 -124.147 -196.399 -54.5838 725.7 -68.3529 15.2033 -219.997 -1150.29 PRESSAVG: 1670300 630.704 -9.99327 -61.5586 -9.99327 612.979 16.8899 -48.1843 28.7683 -1184.69 GPRESSAVG: 1670300 631.06 -6.97836 -71.8821 -17.6728 616.588 15.3438 -33.5349 23.6401 -1182.92 ENERGY: 1670300 6344.5787 12189.5798 5105.5535 247.8502 -113866.6968 1390.4974 3.6493 0.0000 35222.8752 -53362.1128 308.6009 -88584.9880 -53172.2182 308.5628 -12065.1930 209.8264 456367.5154 19.6648 21.5750 SMD 1670400 -16.2854 -6.89234 -11.1952 0 0 -45.4324 PRESSURE: 1670400 -11669.2 -83.8235 8.50087 -83.8235 -11580.9 -29.2986 25.1196 -18.7226 -13445.8 GPRESSURE: 1670400 539.412 -33.1127 137.312 -175.455 521.626 221.02 139.186 53.2672 -1224.47 PRESSAVG: 1670400 740.98 -83.4249 -64.2133 -83.4249 458.824 45.0819 -45.5777 56.6187 -1231.61 GPRESSAVG: 1670400 746.877 -82.0781 -61.1764 -80.5144 458.922 53.0638 -48.9368 39.2874 -1229.56 ENERGY: 1670400 6301.6469 12292.6932 5103.0214 263.4647 -113775.6445 1238.5963 3.9738 0.0000 35209.9964 -53362.2517 308.4881 -88572.2481 -53169.9859 308.0802 -12231.9772 -54.4760 456243.3394 -10.6033 -7.9211 SMD 1670500 -16.3307 -7.09164 -10.9317 0 0 -137.322 PRESSURE: 1670500 -11202.9 -2.77959 -150.089 -2.77959 -11678.8 -119.553 -143.171 -114.016 -12954.2 GPRESSURE: 1670500 1131.21 71.6218 -39.6605 -88.6368 578.877 -60.208 132.078 -0.50324 -823.52 PRESSAVG: 1670500 731.654 -3.68684 23.3366 -3.68684 465.165 22.9974 33.8124 30.4706 -1226.75 GPRESSAVG: 1670500 723.601 -2.00254 11.9012 -4.91325 469.863 3.51238 31.5443 49.7657 -1233.35 ENERGY: 1670500 6358.7035 12198.9602 5034.0430 238.8711 -113972.2732 1503.9877 0.8210 0.0000 35299.1868 -53337.6999 309.2695 -88636.8867 -53151.2144 308.2975 -11945.2978 295.5213 456205.4566 -9.9762 -13.2948 SMD 1670600 -16.011 -7.29281 -11.0311 0 0 -103.13 PRESSURE: 1670600 -10988.5 -9.26107 -42.5065 -9.26107 -11494.8 -225.236 -36.409 -216.637 -13358.8 GPRESSURE: 1670600 1288.8 -27.4277 30.4956 -57.2656 802.891 -12.6166 212.192 -118.287 -1001.8 PRESSAVG: 1670600 728.236 89.7155 -102.972 89.7155 423.45 48.2309 -93.3963 55.7133 -1210.49 GPRESSAVG: 1670600 719.544 85.0393 -91.2577 89.6684 426.096 58.8099 -96.8774 48.6599 -1200.44 ENERGY: 1670600 6417.6232 12377.6459 5053.0806 251.3537 -113847.4224 1420.8295 1.0991 0.0000 34827.2635 -53498.5270 305.1348 -88325.7905 -53318.8165 307.8773 -11947.3733 363.2981 455755.5034 -19.6027 -18.2672 SMD 1670700 -15.916 -7.34708 -11.1084 0 0 -76.6338 PRESSURE: 1670700 -12417.6 178.603 119.534 178.603 -11598.1 106.463 128.479 118.991 -13563.1 GPRESSURE: 1670700 265.584 341.509 125.217 251.228 471.261 237.024 289.887 53.147 -1256.86 PRESSAVG: 1670700 622.121 94.6236 78.4923 94.6236 592.833 61.0948 87.6055 72.5407 -1194.75 GPRESSAVG: 1670700 633.89 85.833 77.1933 91.4236 587.662 50.0219 87.8118 83.9749 -1196.55 ENERGY: 1670700 6307.1114 12220.4430 5103.7980 233.0126 -113764.6570 1274.9507 1.7243 0.0000 35083.2482 -53540.3686 307.3776 -88623.6169 -53348.4019 307.5918 -12526.2743 -173.3376 455390.4581 6.7353 8.3335 SMD 1670800 -16.3749 -6.73042 -10.8452 0 0 -168.411 PRESSURE: 1670800 -12585.9 -95.9107 99.063 -95.9107 -11667.2 226.513 107.746 243.551 -14054.4 GPRESSURE: 1670800 -56.255 -11.1568 198.224 -2.37774 463.108 230.308 -48.1624 303.569 -1698.42 PRESSAVG: 1670800 610.831 -23.9107 132.661 -23.9107 591.063 106.821 141.395 117.632 -1139.27 GPRESSAVG: 1670800 611.934 -8.90093 130.615 -34.2016 580.485 118.599 153.149 102.31 -1142.46 ENERGY: 1670800 6407.3983 12326.2036 5012.5729 233.9250 -113624.8807 1109.1353 2.1014 0.0000 35062.3801 -53471.1641 307.1948 -88533.5441 -53286.6676 307.7919 -12769.1366 -430.5227 455841.6805 20.8741 16.6525 SMD 1670900 -16.4208 -6.97808 -11.0412 0 0 -100.677 PRESSURE: 1670900 -11582.2 199.554 177.603 199.554 -11677.6 11.4109 185.506 27.6381 -13096.6 GPRESSURE: 1670900 808.279 159.483 96.6809 301.707 533.215 19.1115 161.444 331.18 -931.122 PRESSAVG: 1670900 567.982 0.0694274 60.5285 0.0694274 655.682 18.8216 70.4699 35.152 -1219.9 GPRESSAVG: 1670900 562.191 -12.2876 65.1179 17.7615 662.405 8.18311 52.5578 45.9119 -1219.37 ENERGY: 1670900 6377.9449 12230.7486 5058.0442 248.5031 -113634.7996 1248.8872 1.7979 0.0000 35079.4726 -53389.4011 307.3445 -88468.8737 -53209.3431 307.8298 -12118.7656 136.7907 455455.3228 1.2535 1.7404 SMD 1671000 -16.4042 -7.26546 -10.8633 0 0 -162.836 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1671000 -11978.9 310.085 216.446 310.085 -11937.8 215.91 218.698 236.138 -14023.1 GPRESSURE: 1671000 270.72 232.163 186.589 83.905 286.193 268.282 187.956 418.227 -1961.33 PRESSAVG: 1671000 608.507 109.809 45.4663 109.809 596.524 57.4057 50.6421 78.0458 -1230.59 GPRESSAVG: 1671000 611.748 118.743 45.2227 104.963 593.356 61.2975 50.5252 82.3288 -1229.24 TIMING: 1671000 CPU: 9440.95, 0.0228677/step Wall: 9440.95, 0.0228677/step, 35.4957 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1671000 6392.1226 12331.4356 5054.3642 243.2761 -113828.9720 1220.4037 3.3751 0.0000 35197.4425 -53386.5522 308.3781 -88583.9947 -53207.1729 308.7581 -12646.6014 -468.1379 454990.1650 -8.5193 -8.0444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1671000 WRITING COORDINATES TO DCD FILE AT STEP 1671000 WRITING COORDINATES TO RESTART FILE AT STEP 1671000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1671000 FINISHED WRITING RESTART VELOCITIES SMD 1671100 -16.3013 -7.01183 -11.1633 0 0 -58.9668 PRESSURE: 1671100 -10830.6 267.611 -76.3829 267.611 -11550.4 244.89 -69.4392 260.705 -12754.2 GPRESSURE: 1671100 1145.81 21.2997 -103.124 264.194 849.485 159.735 47.6693 64.3704 -563.77 PRESSAVG: 1671100 747.801 86.5512 -8.01282 86.5512 455.819 63.3066 -1.32719 80.8375 -1169.52 GPRESSAVG: 1671100 746.01 87.584 -11.6447 78.8309 455.52 62.0118 8.61268 74.6856 -1168.65 ENERGY: 1671100 6297.7376 12212.0349 5044.7042 244.9461 -113650.8218 1326.8739 2.1738 0.0000 35143.5989 -53378.7524 307.9064 -88522.3513 -53189.5885 307.9089 -11711.7350 477.1738 455323.3026 11.3656 10.9617 SMD 1671200 -16.2508 -6.92779 -10.8803 0 0 -157.622 PRESSURE: 1671200 -11557 -74.2393 104.571 -74.2393 -11872.9 -58.6508 118.865 -48.3228 -13520.2 GPRESSURE: 1671200 319.902 87.6782 74.798 32.5097 356.781 58.4095 292.103 -3.86914 -1293.3 PRESSAVG: 1671200 638.228 50.8441 82.7838 50.8441 599.44 84.6736 92.9373 97.9254 -1270.93 GPRESSAVG: 1671200 638.305 49.1719 83.2818 54.9865 605.889 87.324 84.2831 83.9325 -1270.61 ENERGY: 1671200 6404.9655 12161.8598 5116.8167 261.4375 -113821.8894 1500.5397 2.4873 0.0000 34938.8153 -53434.9676 306.1122 -88373.7828 -53249.0384 308.2202 -12316.7080 -205.5377 456115.8322 -11.0871 -8.8041 LDB: ============= START OF LOAD BALANCING ============== 9453.18 LDB: ============== END OF LOAD BALANCING =============== 9453.18 SMD 1671300 -16.0805 -6.77368 -10.9079 0 0 -148.368 PRESSURE: 1671300 -11374.8 145.993 41.8073 145.993 -11551.4 -19.3346 56.1717 -9.29759 -13630.1 GPRESSURE: 1671300 692.107 5.28846 -106.386 -2.0177 647.068 152.283 4.83 143.215 -1311.8 PRESSAVG: 1671300 735.344 110.715 38.9582 110.715 647.579 77.9044 54.1015 87.6873 -1304.5 GPRESSAVG: 1671300 744.728 112.905 40.9033 116.737 644.28 89.7551 49.7345 93.6561 -1304.8 ENERGY: 1671300 6454.1089 12089.0856 5057.2723 236.4336 -113799.8162 1424.2750 5.0241 0.0000 35135.5917 -53398.0252 307.8362 -88533.6169 -53212.3796 307.4936 -12185.4470 9.1250 456109.9016 26.1418 28.0682 LDB: ============= START OF LOAD BALANCING ============== 9455.48 LDB: TIME 9455.48 LOAD: AVG 1.51545 MAX 1.5473 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23184 LDB: TIME 9455.48 LOAD: AVG 1.51545 MAX 1.5473 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23184 LDB: ============== END OF LOAD BALANCING =============== 9455.48 SMD 1671400 -15.9425 -6.96522 -11.1788 0 0 -54.5975 PRESSURE: 1671400 -11224.2 -274.525 -157.359 -274.525 -11687.2 -284.837 -139.957 -283.345 -13455.8 GPRESSURE: 1671400 1054.81 -148.32 21.2795 -211.205 735.834 -39.3546 -78.2177 -253.313 -971.792 PRESSAVG: 1671400 790.057 16.9575 18.8369 16.9575 534.548 36.7395 35.5912 44.6808 -1285.71 GPRESSAVG: 1671400 793.239 6.00021 19.2317 6.88511 532.041 31.3256 50.0384 63.2015 -1289.99 ENERGY: 1671400 6390.0105 12164.8227 5108.5062 253.8960 -113741.7937 1410.6996 3.7052 0.0000 35118.6707 -53291.4828 307.6880 -88410.1535 -53102.8957 307.9712 -12122.4073 272.9504 455328.4221 12.9657 11.7644 SMD 1671500 -15.7739 -6.90144 -11.1686 0 0 -58.5067 PRESSURE: 1671500 -11568.6 -35.4147 55.4793 -35.4147 -11593.3 214.216 82.0467 215.746 -13552.4 GPRESSURE: 1671500 772.747 47.4985 58.3627 22.3365 722.664 177.725 76.6478 156.519 -1071.24 PRESSAVG: 1671500 696.266 -35.4709 82.0217 -35.4709 582.484 67.6662 104.732 66.3913 -1398.1 GPRESSAVG: 1671500 692.814 -26.2214 82.8222 -36.3872 584.402 68.0195 99.8074 53.9419 -1396.51 ENERGY: 1671500 6342.9858 12259.4635 5095.6727 245.8000 -113641.7768 1226.2213 3.8041 0.0000 35231.9450 -53235.8844 308.6804 -88467.8295 -53052.1013 308.3559 -12238.0713 141.3903 455454.6898 -39.7848 -39.7634 SMD 1671600 -15.8888 -6.82313 -11.1643 0 0 -60.3479 PRESSURE: 1671600 -11734 87.3287 -106.955 87.3287 -11493.6 -214.872 -82.1645 -207.598 -13196.8 GPRESSURE: 1671600 674.5 83.9948 13.4303 -101.784 772.019 -217.297 10.2656 -246.743 -964.173 PRESSAVG: 1671600 588.361 -15.2243 33.9156 -15.2243 612.604 82.9427 59.0552 82.3012 -1200.87 GPRESSAVG: 1671600 592.469 -20.7786 31.8392 -8.13796 613.821 86.8327 60.2782 78.8848 -1200.45 ENERGY: 1671600 6430.8337 12217.6841 5076.1555 256.2620 -113747.6102 1291.9909 3.3887 0.0000 35158.0624 -53313.2330 308.0331 -88471.2954 -53128.6729 308.3824 -12141.4843 160.7821 455485.8019 0.0329 1.9461 SMD 1671700 -16.0471 -6.81699 -11.1877 0 0 -52.575 PRESSURE: 1671700 -12253.7 144.761 -78.7881 144.761 -12006.7 286.994 -63.8425 297.381 -13081 GPRESSURE: 1671700 356.844 8.62041 -354.953 33.1586 385.145 185.915 -112.565 252.033 -976.509 PRESSAVG: 1671700 574.877 94.4088 -119.426 94.4088 590.991 88.0524 -101.87 96.2689 -1167.53 GPRESSAVG: 1671700 570.713 101.029 -119.674 89.1182 595.342 85.5544 -100.326 98.8554 -1173.67 ENERGY: 1671700 6467.7109 12273.9336 5043.1417 246.6865 -113832.7261 1368.4336 1.8111 0.0000 35098.8479 -53332.1608 307.5143 -88431.0086 -53147.3594 308.4617 -12447.1501 -78.1732 455859.7701 -0.5543 -2.5371 SMD 1671800 -15.977 -7.0521 -11.1903 0 0 -52.0138 PRESSURE: 1671800 -11698.5 148.686 -16.542 148.686 -10856.6 38.7693 1.07326 37.9361 -13048.1 GPRESSURE: 1671800 614.979 188.671 -3.66746 70.4631 1295.26 -8.02573 -7.1492 78.0662 -766.567 PRESSAVG: 1671800 535.455 -8.07147 -54.6615 -8.07147 500.515 5.16337 -37.5459 9.45587 -1073.09 GPRESSAVG: 1671800 532.024 -11.549 -52.8746 -7.56415 495.504 8.02011 -26.4923 8.48785 -1070.17 ENERGY: 1671800 6352.6061 12283.2994 5022.6156 242.4770 -113513.5829 1255.0765 1.6280 0.0000 35072.6634 -53283.2171 307.2849 -88355.8805 -53097.2357 308.7544 -11867.7313 381.2239 455127.9748 -12.3716 -14.2132 SMD 1671900 -15.9239 -6.8713 -11.3696 0 -0 9.93057 PRESSURE: 1671900 -11731.6 -125.552 -190.45 -125.552 -12058.1 67.7781 -174.406 58.6719 -13738.2 GPRESSURE: 1671900 157.182 -67.6689 -334.901 -133.723 285.001 169.497 -117.909 42.6671 -1524.76 PRESSAVG: 1671900 623.208 -17.438 70.2188 -17.438 613.526 -28.0449 85.9832 -37.3177 -1200.51 GPRESSAVG: 1671900 619.572 -15.2626 67.7589 -18.1237 611.265 -35.2369 72.6157 -30.8255 -1201.92 ENERGY: 1671900 6447.1231 12298.6252 5028.7465 255.8856 -113618.7519 1126.3990 1.8986 0.0000 35198.3777 -53261.6961 308.3863 -88460.0738 -53074.8065 308.9298 -12509.2961 -360.8603 455722.0024 12.0743 9.6394 SMD 1672000 -15.8439 -6.83832 -11.4702 0 -0 44.534 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1672000 -11057.8 -292.839 332.135 -292.839 -11486.4 -198.146 343.037 -203.081 -12825.2 GPRESSURE: 1672000 930.83 -148.77 121.471 -234.16 1033.65 -172.634 318.554 -176.271 -452.336 PRESSAVG: 1672000 646.269 -88.1316 -18.792 -88.1316 579.902 -8.70898 -4.90504 -15.4112 -1203.08 GPRESSAVG: 1672000 649.625 -87.4165 -18.8458 -74.8349 583.393 -13.065 -4.49905 -23.4794 -1201.61 TIMING: 1672000 CPU: 9463.84, 0.0228907/step Wall: 9463.84, 0.0228907/step, 35.5251 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1672000 6330.5802 12078.5503 5102.7533 253.4832 -113629.3818 1256.0572 1.5875 0.0000 35236.3707 -53369.9994 308.7192 -88606.3701 -53181.5091 308.2180 -11789.8029 504.0487 454268.8173 7.6957 10.4688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1672000 WRITING COORDINATES TO DCD FILE AT STEP 1672000 WRITING COORDINATES TO RESTART FILE AT STEP 1672000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1672000 FINISHED WRITING RESTART VELOCITIES SMD 1672100 -16.2846 -7.14235 -11.0996 0 0 -84.5711 PRESSURE: 1672100 -11643.7 -348.882 -192.768 -348.882 -12238.6 160.712 -178.922 157.776 -13035.9 GPRESSURE: 1672100 401.41 -277.139 -214.575 24.0915 157.255 169.569 -60.2552 100.993 -1230.81 PRESSAVG: 1672100 603.875 8.2939 42.1495 8.2939 512.109 -1.74268 53.6992 -5.44677 -1082.48 GPRESSAVG: 1672100 609.161 4.50585 42.3195 -0.508339 513.031 -0.513414 62.9056 -3.57717 -1084.67 ENERGY: 1672100 6363.1699 12385.4027 5066.1526 267.1733 -113429.9882 1012.7043 1.6358 0.0000 34959.6953 -53374.0542 306.2951 -88333.7496 -53188.9097 308.1508 -12306.0481 -224.0471 454659.5827 11.1666 12.5081 SMD 1672200 -16.4644 -6.72107 -11.2924 0 0 -17.9191 PRESSURE: 1672200 -11686.5 -88.9937 214.056 -88.9937 -12341.3 166.997 229.066 163.06 -13327.3 GPRESSURE: 1672200 378.739 18.7464 3.25054 108.032 166.548 -132.858 -69.0321 -48.0873 -1265.63 PRESSAVG: 1672200 624.001 24.7076 6.74657 24.7076 543.392 12.0094 21.3025 6.04051 -1185.27 GPRESSAVG: 1672200 626.274 32.4097 6.50841 27.2835 547.301 12.5263 10.5683 8.72016 -1189.82 ENERGY: 1672200 6443.4840 12133.1338 5073.3036 247.8772 -113451.8045 992.8346 2.2326 0.0000 35148.3447 -53410.5940 307.9479 -88558.9387 -53226.7595 307.3787 -12451.7030 -240.1159 454918.8078 -5.9595 -5.4146 SMD 1672300 -15.7947 -7.16297 -11.2694 0 0 -26.2734 PRESSURE: 1672300 -11648.4 37.3272 575.061 37.3272 -12256.8 -139.822 595.695 -147.399 -13568.6 GPRESSURE: 1672300 646.395 -57.3869 353.113 149.403 375.179 -141.739 142.084 -80.3744 -1317.8 PRESSAVG: 1672300 519.643 14.9074 150.012 14.9074 533.985 5.12676 166.03 3.10344 -1149.88 GPRESSAVG: 1672300 512.879 7.20129 146.981 15.6516 525.457 10.058 160.175 3.50726 -1139.18 ENERGY: 1672300 6342.9135 12206.0958 5081.6624 235.6109 -113749.0314 1399.0584 3.1296 0.0000 35058.0843 -53422.4766 307.1571 -88480.5609 -53238.9530 307.7951 -12491.2358 -98.7418 455043.7734 -32.0853 -33.6141 SMD 1672400 -15.7199 -6.91374 -11.0332 0 0 -108.675 PRESSURE: 1672400 -11735.5 65.3125 185.165 65.3125 -12221.7 146.024 209.431 140.298 -13743.5 GPRESSURE: 1672400 288.146 -11.1441 25.3823 104.513 85.6719 -64.5859 -22.9908 -12.2497 -1594.62 PRESSAVG: 1672400 530.419 57.6798 137.081 57.6798 660.336 48.7691 160.11 42.7211 -1206.88 GPRESSAVG: 1672400 538.103 52.5237 146.354 53.97 656.846 50.198 168.597 35.9547 -1212.2 ENERGY: 1672400 6357.4903 12269.9169 5020.9977 209.7919 -113354.5095 1029.4847 3.8007 0.0000 35091.3385 -53371.6888 307.4485 -88463.0273 -53192.3385 308.2247 -12566.9117 -406.9325 455816.9118 -5.3751 -5.7519 SMD 1672500 -16.0641 -6.69781 -11.3002 0 0 -16.2517 PRESSURE: 1672500 -11287.5 367.621 377.329 367.621 -10883.7 -80.8257 397.022 -99.6107 -13181.6 GPRESSURE: 1672500 417.62 268.352 347.587 193.174 1150.8 -196.216 273.965 -56.6697 -798.367 PRESSAVG: 1672500 493.745 155.41 121.439 155.41 563.519 20.9544 142.983 4.41311 -1116.03 GPRESSAVG: 1672500 488.059 148.623 119.878 157.103 570.125 22.5111 138.856 12.526 -1122.15 ENERGY: 1672500 6355.3942 12211.7370 4980.2034 247.4473 -113382.4741 1192.6619 3.5858 0.0000 35033.0706 -53358.3741 306.9380 -88391.4446 -53177.1284 308.2310 -11784.2585 256.6858 454849.6324 -19.5900 -21.3214 SMD 1672600 -16.2402 -6.79076 -11.2191 0 0 -44.7842 PRESSURE: 1672600 -12123.4 380.891 324.022 380.891 -12150.5 -381.003 340.933 -399.57 -13854.4 GPRESSURE: 1672600 14.2743 227.917 136.22 202.779 172.985 -206.524 147.557 -138.468 -1433.22 PRESSAVG: 1672600 535.444 101.566 190.118 101.566 651.556 26.3902 207.608 6.23539 -1217.32 GPRESSAVG: 1672600 537.257 112.912 181.752 98.0807 652.503 17.3066 221.567 8.85884 -1213.51 ENERGY: 1672600 6382.8759 12155.1311 5006.4578 261.8590 -113166.9914 895.2932 3.1186 0.0000 35189.6404 -53272.6154 308.3097 -88462.2558 -53086.4004 308.5923 -12709.4205 -415.3195 456358.1478 -10.1064 -7.9173 SMD 1672700 -16.3746 -7.05976 -11.4441 0 -0 33.0331 PRESSURE: 1672700 -12137 189.909 320.601 189.909 -11699 -570.343 328.136 -585.591 -13474 GPRESSURE: 1672700 321.03 209.246 328.055 236.909 560.721 -415.472 105.265 -304.817 -1222.03 PRESSAVG: 1672700 512.718 163.882 195.804 163.882 639.21 20.0093 208.79 7.07317 -1182.9 GPRESSAVG: 1672700 516.092 162.989 196.921 174.861 639.039 18.3113 199.268 6.71528 -1178.89 ENERGY: 1672700 6381.0102 12164.5695 5047.4556 243.5302 -113285.5810 1142.5840 2.3240 0.0000 35086.8983 -53217.2093 307.4096 -88304.1076 -53034.4347 307.9694 -12436.6442 -113.4271 456339.8115 -10.3225 -7.9186 SMD 1672800 -16.0106 -6.85917 -11.1312 0 0 -76.002 PRESSURE: 1672800 -11312.7 93.4255 472.949 93.4255 -11268.4 36.6772 480.873 32.3767 -13417.3 GPRESSURE: 1672800 1124.82 77.1273 176.81 124.566 889.013 67.2666 124.902 20.5332 -1131.65 PRESSAVG: 1672800 605.038 116.825 131.584 116.825 797.657 -37.7319 140.531 -48.0379 -1271.99 GPRESSAVG: 1672800 603.175 115.91 132.377 108.476 796.026 -29.2698 140.215 -47.2002 -1275.26 ENERGY: 1672800 6355.0256 12246.7392 5065.0110 256.4372 -113484.8694 1260.1264 1.6839 0.0000 35059.1724 -53240.6737 307.1667 -88299.8461 -53057.4831 307.7641 -11999.4452 294.0612 455424.6900 43.5698 41.3136 SMD 1672900 -16.0401 -6.35445 -11.4327 0 -0 28.387 PRESSURE: 1672900 -11331.4 120.219 543.021 120.219 -11478.2 24.7889 551.866 11.3613 -13778.4 GPRESSURE: 1672900 901.287 43.1227 414.157 58.2595 775.862 -35.4975 122.052 -37.1631 -1325.12 PRESSAVG: 1672900 697.451 10.2084 194.355 10.2084 688.888 -86.4599 202.39 -95.929 -1434.43 GPRESSAVG: 1672900 696.445 14.2057 197.211 2.55033 690.125 -93.3964 206.33 -103.706 -1433.38 ENERGY: 1672900 6359.4691 12177.3991 5107.5162 237.8564 -113578.4293 1327.1001 3.0373 0.0000 35127.1139 -53238.9372 307.7619 -88366.0511 -53055.3139 308.2121 -12196.0191 117.3417 454300.2795 -16.0311 -15.6030 SMD 1673000 -16.378 -6.14283 -11.3005 0 0 -17.9013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1673000 -11378.8 -97.3093 259.013 -97.3093 -10781.6 -256.311 274.892 -270.251 -13545.3 GPRESSURE: 1673000 932.878 -101.427 189.147 -144.142 932.216 -36.7118 -55.9488 -143.515 -1539.93 PRESSAVG: 1673000 630.251 15.1078 120.811 15.1078 722.788 -85.0756 132.011 -96.9489 -1348.21 GPRESSAVG: 1673000 623.362 13.3094 123.163 21.3581 721.146 -81.826 122.529 -92.9809 -1343.38 TIMING: 1673000 CPU: 9486.76, 0.0229133/step Wall: 9486.76, 0.0229133/step, 35.5537 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1673000 6306.6973 12175.2871 5043.6372 248.4702 -113419.2975 1293.0594 4.1197 0.0000 35208.9776 -53139.0489 308.4792 -88348.0265 -52946.4892 309.0064 -11901.9267 108.3873 455222.3643 1.6111 0.3772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1673000 WRITING COORDINATES TO DCD FILE AT STEP 1673000 WRITING COORDINATES TO RESTART FILE AT STEP 1673000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1673000 FINISHED WRITING RESTART VELOCITIES SMD 1673100 -16.5836 -6.26977 -11.6254 0 -0 94.6382 PRESSURE: 1673100 -11573.1 -64.1425 65.957 -64.1425 -11696.7 -37.1949 73.7739 -52.5821 -13554.3 GPRESSURE: 1673100 399.409 -28.3147 39.801 106.813 543.317 84.1906 51.2024 229.133 -1538.69 PRESSAVG: 1673100 555.384 41.6916 56.5966 41.6916 811.68 1.53664 70.0176 -15.7847 -1372.66 GPRESSAVG: 1673100 561.143 42.7222 49.5544 46.9289 807.877 8.96822 67.6512 -11.8908 -1367.44 ENERGY: 1673100 6348.3739 12081.9902 5049.2773 240.1034 -113229.4326 1096.9233 2.3076 0.0000 35199.4693 -53210.9876 308.3959 -88410.4569 -53031.9996 308.4801 -12274.6910 -198.6547 456220.3891 -1.8657 0.5280 SMD 1673200 -16.5657 -6.14902 -11.4977 0 -0 49.9203 PRESSURE: 1673200 -11967.4 -112.808 234.458 -112.808 -11829.9 -140.179 244.584 -145.666 -13827.2 GPRESSURE: 1673200 467.126 57.8984 242.143 112.241 625.262 46.1313 284.694 32.1451 -1480.71 PRESSAVG: 1673200 457.862 -3.39466 86.6985 -3.39466 650.04 133.83 93.0973 124.21 -1169.02 GPRESSAVG: 1673200 456.329 -8.16807 89.0421 -7.60337 666.644 128.611 99.0681 121.424 -1177.81 ENERGY: 1673200 6422.1973 12297.2452 4997.9979 261.3110 -113541.8095 1143.8515 1.2646 0.0000 35174.2026 -53243.7394 308.1745 -88417.9420 -53057.5269 308.1805 -12541.5193 -129.4395 456010.2094 -20.3742 -18.2805 SMD 1673300 -16.2842 -6.49016 -10.8363 0 0 -180.177 PRESSURE: 1673300 -12062.1 -126.727 426.518 -126.727 -11600.1 -32.2682 440.165 -33.6568 -13127.4 GPRESSURE: 1673300 338.241 -95.5723 448.645 -171.499 755.631 -137.936 202.929 -83.514 -1108.03 PRESSAVG: 1673300 575.898 -28.8951 78.2372 -28.8951 710.212 20.9855 90.6099 17.3665 -1262.42 GPRESSAVG: 1673300 581.685 -22.3682 83.7002 -21.8797 697.321 14.071 89.2052 26.9745 -1263.92 ENERGY: 1673300 6422.2035 12248.7629 4993.7849 237.9930 -113428.6302 1214.0871 1.5399 0.0000 35046.7669 -53263.4920 307.0580 -88310.2589 -53082.2042 309.5028 -12263.1974 -4.7192 455475.9607 7.8957 5.0281 SMD 1673400 -15.9115 -6.68333 -11.2499 0 0 -36.8628 PRESSURE: 1673400 -12246.8 44.9306 251.615 44.9306 -11849.6 34.4483 263.396 35.9023 -13671 GPRESSURE: 1673400 408.714 19.0478 143.308 113.495 558.545 115.035 160.45 -3.33343 -1489.58 PRESSAVG: 1673400 536.18 -6.32567 101.062 -6.32567 641.806 136.173 113.7 137.067 -1182.25 GPRESSAVG: 1673400 531.109 -4.62251 90.9064 -18.2644 638.239 142.836 122.811 138.499 -1170.76 ENERGY: 1673400 6437.0953 12274.9928 5070.8360 235.5201 -113914.6818 1446.0617 2.4993 0.0000 35181.4800 -53266.1965 308.2382 -88447.6766 -53089.3115 309.5998 -12589.1282 -174.1076 455885.7409 -1.4201 -0.4702 SMD 1673500 -16.076 -6.32911 -11.0739 0 0 -98.3515 PRESSURE: 1673500 -12105.4 -60.9862 103.194 -60.9862 -12270.3 126.395 121.46 114.254 -13665.8 GPRESSURE: 1673500 489.576 117.277 156.32 -14.3263 390.849 289.853 269.203 70.653 -1496.71 PRESSAVG: 1673500 682.472 -17.7656 76.6269 -17.7656 597.186 -14.7843 91.4265 -18.954 -1246.72 GPRESSAVG: 1673500 680.294 -17.9492 80.0432 -20.0665 597.394 -8.51883 87.2151 -22.0478 -1255.62 ENERGY: 1673500 6393.1609 12153.6550 5025.4966 245.3835 -113537.3551 1230.5779 2.5937 0.0000 35137.8926 -53348.5949 307.8564 -88486.4875 -53168.1037 308.7107 -12680.4979 -205.4288 456143.6685 10.9803 7.3549 SMD 1673600 -15.9402 -6.58337 -11.1166 0 0 -83.8572 PRESSURE: 1673600 -11580.7 10.1316 55.1186 10.1316 -10821.6 119.049 75.3631 116.369 -12889.3 GPRESSURE: 1673600 880.702 17.7823 -46.1901 10.1466 1132.17 23.4981 58.2163 224.005 -827.953 PRESSAVG: 1673600 497.215 11.6578 68.7309 11.6578 715.654 69.6941 89.9843 60.977 -1221.47 GPRESSAVG: 1673600 487.229 21.7032 70.6225 19.6886 709.684 62.6628 91.6741 61.6636 -1220.96 ENERGY: 1673600 6383.6458 12118.4032 5038.2068 248.0937 -113842.3535 1463.4179 3.0831 0.0000 35191.7339 -53395.7691 308.3281 -88587.5030 -53212.3858 309.2727 -11763.8768 394.9731 454965.4966 -2.8657 -8.0141 SMD 1673700 -16.0345 -7.13588 -10.7077 0 0 -226.267 PRESSURE: 1673700 -11510 169.495 19.8488 169.495 -11804.5 294.724 42.4333 296.669 -12923.3 GPRESSURE: 1673700 467.489 76.3639 128.517 98.7327 392.445 396.883 20.5542 255.652 -1136.69 PRESSAVG: 1673700 558.857 -25.914 57.3366 -25.914 695.797 33.7298 77.7682 31.3372 -1201.38 GPRESSAVG: 1673700 560.93 -29.2812 62.8633 -21.8786 696.523 35.553 75.933 25.8203 -1207.37 ENERGY: 1673700 6360.9394 12153.7453 5079.9856 250.6928 -113659.3523 1277.2645 3.7630 0.0000 34994.1634 -53538.7982 306.5971 -88532.9616 -53355.9471 308.0233 -12079.2481 -92.2512 455384.3688 17.7580 16.6954 SMD 1673800 -16.1475 -7.57499 -11.2243 0 0 -47.1367 PRESSURE: 1673800 -10974.9 -42.9734 -67.0153 -42.9734 -11151.4 336.349 -58.4663 337.549 -13008.2 GPRESSURE: 1673800 1225.62 -97.9249 112.222 -33.8334 1082.7 320.91 89.2889 317.351 -967.777 PRESSAVG: 1673800 573.565 73.2356 97.5592 73.2356 642.637 175.157 114.125 178.879 -1299.28 GPRESSAVG: 1673800 579.248 62.1623 89.2458 79.4086 642.973 179.507 106.721 175.78 -1289.37 ENERGY: 1673800 6293.9364 12225.1834 4984.6808 239.7541 -113960.3209 1536.1676 3.1202 0.0000 35209.4414 -53468.0371 308.4832 -88677.4784 -53278.9087 307.6793 -11711.5271 446.8461 454340.9410 -27.6932 -22.3842 SMD 1673900 -15.7224 -7.94076 -11.207 0 0 -53.5075 PRESSURE: 1673900 -11198.1 -301.393 -113.927 -301.393 -11447.6 216.124 -101.539 218.31 -13378.7 GPRESSURE: 1673900 948.372 -378.046 -133.894 -258.834 973.406 173.114 -131.235 214.939 -1271.64 PRESSAVG: 1673900 579.714 25.937 55.8327 25.937 677.593 127.506 67.6337 129.983 -1248.16 GPRESSAVG: 1673900 582.513 28.2726 62.5271 10.1825 682.968 120.232 69.9387 138.727 -1243.71 ENERGY: 1673900 6306.2923 12182.2022 5010.2039 242.9407 -113381.8503 1069.0642 3.0091 0.0000 35056.5902 -53511.5477 307.1440 -88568.1379 -53324.5548 307.6625 -12008.1566 216.7114 455274.9343 3.0487 7.2570 SMD 1674000 -15.6703 -7.24093 -10.6803 0 0 -236.813 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1674000 -11550.2 -125.526 519.114 -125.526 -11003 -199.92 535.066 -201.659 -14429.3 GPRESSURE: 1674000 621.904 -105.28 390.689 -91.8575 848.288 -278.89 296.633 -72.9088 -1948.72 PRESSAVG: 1674000 598.755 -20.1232 161.045 -20.1232 687.345 92.1758 174.79 94.5667 -1394.53 GPRESSAVG: 1674000 595.982 -12.8254 163.048 -21.7058 692.69 97.0568 170.264 86.8649 -1400.39 TIMING: 1674000 CPU: 9509.79, 0.0230323/step Wall: 9509.79, 0.0230323/step, 35.732 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1674000 6373.9136 12173.4002 5025.4853 249.6692 -113854.6951 1358.0757 3.7690 0.0000 35221.4019 -53448.9802 308.5880 -88670.3821 -53262.6422 308.0627 -12327.4998 -159.5093 453912.5197 -36.1446 -37.2396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1674000 WRITING COORDINATES TO DCD FILE AT STEP 1674000 WRITING COORDINATES TO RESTART FILE AT STEP 1674000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1674000 FINISHED WRITING RESTART VELOCITIES SMD 1674100 -15.9006 -7.11695 -10.89 0 0 -164.304 PRESSURE: 1674100 -11250.9 177.235 338.773 177.235 -11192.7 -44.1396 350.05 -45.8958 -14254.9 GPRESSURE: 1674100 929.366 -2.90681 166.339 26.2895 691.251 -116.215 16.4625 -68.1821 -1863.97 PRESSAVG: 1674100 716.648 -36.8775 99.9626 -36.8775 734.835 33.5785 114.066 29.8075 -1421.81 GPRESSAVG: 1674100 716.709 -47.1685 101.862 -22.5856 732.512 21.3013 122.342 22.4203 -1418.45 ENERGY: 1674100 6483.4383 12151.2718 5025.7648 251.4159 -113552.5408 1056.1388 2.6938 0.0000 35142.7574 -53439.0600 307.8990 -88581.8174 -53258.2917 308.4007 -12232.8333 -81.1176 453658.0152 9.8916 10.2565 SMD 1674200 -15.1829 -7.39006 -10.6509 0 0 -247.736 PRESSURE: 1674200 -11751.5 64.8615 500.624 64.8615 -11135.7 -85.2017 514.016 -88.8971 -13379.8 GPRESSURE: 1674200 565.341 -53.8465 168.231 45.5011 969.253 -135.148 248.956 23.3515 -989.346 PRESSAVG: 1674200 566.428 30.0702 190.214 30.0702 813.12 -38.6261 202.263 -39.326 -1356.67 GPRESSAVG: 1674200 571.716 34.9154 184.733 20.0686 815.837 -26.1485 204.359 -41.7918 -1359.08 ENERGY: 1674200 6401.0124 12416.6151 4987.4751 275.6792 -113788.9097 1412.3445 1.8411 0.0000 34942.8368 -53351.1055 306.1474 -88293.9423 -53173.0903 308.6450 -12088.9694 181.7497 453916.8283 7.6263 9.4918 SMD 1674300 -15.3466 -7.16475 -10.4358 0 0 -322.8 PRESSURE: 1674300 -11412.6 160.844 151.306 160.844 -11695.8 -331.011 158.338 -330.756 -13574.6 GPRESSURE: 1674300 924.079 88.447 -98.6896 146.563 749.837 -361.581 156.314 -257.549 -1223.93 PRESSAVG: 1674300 578.146 97.2595 90.1635 97.2595 703.997 -51.2991 101.187 -52.5805 -1277.73 GPRESSAVG: 1674300 569.153 100.93 87.5597 89.6164 704.972 -59.8656 83.9427 -39.2756 -1284.87 ENERGY: 1674300 6488.1228 12160.3417 5046.5841 237.1661 -113720.2321 1238.8937 2.3012 0.0000 35208.4199 -53338.4026 308.4743 -88546.8225 -53148.5338 308.9260 -12227.6683 149.9953 453919.9270 1.4716 -3.5809 SMD 1674400 -16.0009 -6.78768 -11.3967 0 -0 10.6701 PRESSURE: 1674400 -11419.3 121.535 141.391 121.535 -11716.8 421.474 156.181 423.022 -13506.5 GPRESSURE: 1674400 839.945 136.79 192.728 116.017 530.622 311.642 284.17 277.834 -1363.11 PRESSAVG: 1674400 766.93 -3.74805 77.9351 -3.74805 625.917 42.9759 88.3992 42.1224 -1323.09 GPRESSAVG: 1674400 764.217 -10.4168 90.0671 5.80666 620.726 37.6724 107.594 44.0511 -1324.04 ENERGY: 1674400 6338.1027 12174.3995 5097.7473 268.4171 -113721.3212 1392.3212 3.7428 0.0000 35152.6315 -53293.9592 307.9855 -88446.5907 -53106.8175 308.8318 -12214.1933 2.4842 454421.8956 23.2522 20.3011 SMD 1674500 -16.1213 -6.15205 -11.4636 0 -0 33.5536 PRESSURE: 1674500 -11344.7 35.3692 42.3436 35.3692 -11572.5 -212.044 59.7526 -218.458 -13409 GPRESSURE: 1674500 508.25 -68.6564 145.455 72.9011 643.067 -197.415 214.199 -132.099 -1142.27 PRESSAVG: 1674500 642.948 62.3659 53.7951 62.3659 654.437 -17.9947 70.332 -19.7562 -1318.03 GPRESSAVG: 1674500 649.191 63.0497 48.7394 63.7729 653.786 -9.5101 68.0631 -16.2224 -1315.33 ENERGY: 1674500 6315.8557 12227.8213 5006.1901 247.9399 -113788.5206 1394.8612 4.1881 0.0000 35286.9761 -53304.6881 309.1625 -88591.6642 -53124.8094 308.2778 -12108.7651 3.0167 454975.9204 -6.8821 -4.1161 SMD 1674600 -16.1224 -5.18939 -11.1885 0 0 -62.3613 PRESSURE: 1674600 -11107.1 408.041 18.0198 408.041 -11078.4 -169.971 39.6839 -167.804 -13252.2 GPRESSURE: 1674600 733.696 241.344 156.072 259.699 1211.16 -149.292 163.312 -121.19 -939.667 PRESSAVG: 1674600 599.181 121.111 -3.35031 121.111 815.461 32.0583 16.5034 28.5754 -1344.14 GPRESSAVG: 1674600 598.318 118.219 -17.1679 114.282 814.331 30.1175 21.0501 18.866 -1337.19 ENERGY: 1674600 6284.1579 12224.8042 5027.7431 253.9400 -113896.4379 1591.0405 3.3974 0.0000 35257.9121 -53253.4427 308.9079 -88511.3548 -53058.9920 309.1389 -11812.5585 335.0647 453986.8021 23.5024 25.1541 SMD 1674700 -16.52 -4.81654 -11.6447 0 -0 95.7751 PRESSURE: 1674700 -11632.6 382.442 -254.875 382.442 -11958.3 -114.847 -235.856 -123.578 -13957.8 GPRESSURE: 1674700 722.794 307.407 -195.55 418.923 506.796 -160.194 -147.703 -215.538 -1560.36 PRESSAVG: 1674700 593.779 136.195 -13.8621 136.195 589.163 92.6667 8.25411 90.661 -1185.71 GPRESSAVG: 1674700 603.412 141.864 -2.61047 132.96 588.545 93.8827 -8.49522 84.0465 -1190.91 ENERGY: 1674700 6411.5533 12151.2306 4996.2674 239.2158 -113562.2623 1165.7827 4.9689 0.0000 35281.3969 -53311.8466 309.1137 -88593.2435 -53126.7183 309.6740 -12516.2324 -110.2555 454690.7581 -0.9238 0.3483 SMD 1674800 -16.6465 -4.82227 -11.6949 0 -0 112.871 PRESSURE: 1674800 -11930.2 315.678 -48.585 315.678 -11931.7 -213.861 -31.6844 -220.679 -13439.8 GPRESSURE: 1674800 444.272 262.831 -31.6702 134.039 173.89 -307.217 193.26 -244.639 -1259.38 PRESSAVG: 1674800 576.258 182.137 30.0605 182.137 672.897 57.8148 48.3463 52.9119 -1262.25 GPRESSAVG: 1674800 577.663 173.789 34.5693 194.447 671.33 57.3336 52.0156 49.5832 -1253.95 ENERGY: 1674800 6414.3255 12171.9004 5035.2905 258.7932 -113673.5978 1195.2240 5.0207 0.0000 35230.2687 -53362.7749 308.6657 -88593.0436 -53178.6336 308.5512 -12433.9219 -213.7386 455330.1529 -4.3662 -1.6530 SMD 1674900 -16.6273 -4.94333 -11.1733 0 0 -68.6829 PRESSURE: 1674900 -12177 181.084 -111.494 181.084 -12072.8 -17.429 -97.3381 -24.7825 -13209.2 GPRESSURE: 1674900 -40.0644 129.391 -40.0198 160.777 268.099 -56.6838 -211.724 -125.067 -1173.54 PRESSAVG: 1674900 548.031 219.377 -8.35115 219.377 706.146 27.8197 8.59648 16.7719 -1243.03 GPRESSAVG: 1674900 550.616 225.649 -15.135 213.434 716.278 29.8278 10.6152 26.8061 -1256.81 ENERGY: 1674900 6391.0142 12139.5459 5016.3749 236.8510 -113259.7098 1053.4275 3.1632 0.0000 35115.6573 -53303.6757 307.6615 -88419.3330 -53119.2981 308.6836 -12486.3680 -315.1695 455726.5841 3.7153 3.3597 SMD 1675000 -16.3796 -5.12181 -11.2467 0 0 -43.5322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1675000 -11336.7 365.063 7.57816 365.063 -11503.2 52.0181 23.3728 40.6958 -13050.8 GPRESSURE: 1675000 1356.83 208.642 75.6733 304.938 1036.3 41.7846 122.829 -139.611 -608.684 PRESSAVG: 1675000 589.864 165.24 12.8984 165.24 748.118 14.6032 26.7833 7.99378 -1268.76 GPRESSAVG: 1675000 575.938 169.395 12.6342 166.376 747.756 18.229 33.9308 8.85326 -1262 TIMING: 1675000 CPU: 9532.86, 0.0230738/step Wall: 9532.86, 0.0230738/step, 35.79 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1675000 6316.3667 12172.3961 4992.9643 247.4461 -113617.4653 1325.9255 2.4869 0.0000 35161.3978 -53398.4820 308.0623 -88559.8798 -53214.5978 308.4110 -11963.5989 594.8140 454687.3675 23.0727 20.5640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1675000 WRITING COORDINATES TO DCD FILE AT STEP 1675000 WRITING COORDINATES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART VELOCITIES SMD 1675100 -16.4533 -5.41458 -11.3575 0 0 -5.37857 PRESSURE: 1675100 -12126.8 390.684 -46.3371 390.684 -11515.7 3.05387 -30.02 -10.239 -13017.3 GPRESSURE: 1675100 247.304 322.036 -102.08 256.004 583.478 268.874 286.801 -34.6041 -1218.23 PRESSAVG: 1675100 551.927 163.902 15.0865 163.902 693.861 217.646 32.626 202.823 -1267.08 GPRESSAVG: 1675100 552.672 160.591 18.1858 165.979 684.339 209.256 32.6694 199.001 -1276.49 ENERGY: 1675100 6401.2079 12220.8801 5055.2558 248.8919 -113353.1680 996.5619 3.2570 0.0000 35081.7002 -53345.4131 307.3640 -88427.1133 -53156.4046 307.9664 -12219.9523 -129.1506 455586.2972 -7.0974 -13.1598 SMD 1675200 -16.014 -5.05865 -11.2268 0 0 -51.1409 PRESSURE: 1675200 -12187.3 289.809 141.881 289.809 -11632.9 -206.445 153.399 -217.2 -13260.9 GPRESSURE: 1675200 40.1446 115.022 216.506 108.396 401.446 45.7994 293.904 -204.285 -1441.53 PRESSAVG: 1675200 533.832 287.148 84.3568 287.148 526.698 11.3445 97.8931 -1.32375 -1086.04 GPRESSAVG: 1675200 530.928 288.698 81.0936 277.276 529.814 20.9513 106.768 -1.41616 -1078.96 ENERGY: 1675200 6358.0492 12341.3851 5042.2933 235.6065 -113554.1663 1101.9268 2.0821 0.0000 35092.8820 -53379.9413 307.4620 -88472.8233 -53188.9807 308.7014 -12360.3731 -333.3131 456002.4675 -8.5035 -6.0740 LDB: ============= START OF LOAD BALANCING ============== 9545.12 LDB: ============== END OF LOAD BALANCING =============== 9545.12 SMD 1675300 -15.7506 -5.42312 -11.2097 0 0 -57.4345 PRESSURE: 1675300 -11293.9 -33.8283 -89.0744 -33.8283 -11640 -387.855 -66.9387 -389.666 -12979.9 GPRESSURE: 1675300 884.009 -2.95249 221.904 38.5255 479 -112.417 51.9514 -386.891 -747.428 PRESSAVG: 1675300 549.392 191.723 158.072 191.723 636.711 -69.2569 174.903 -74.875 -1141.14 GPRESSAVG: 1675300 553.056 187.398 171.689 187.604 640.84 -71.9507 163.486 -72.0176 -1139.48 ENERGY: 1675300 6293.1235 12060.8109 5094.0778 235.5543 -113504.7430 1237.3072 4.6905 0.0000 35238.4540 -53340.7248 308.7374 -88579.1788 -53150.4839 308.3080 -11971.2312 205.1935 455983.9945 14.9876 18.1381 LDB: ============= START OF LOAD BALANCING ============== 9547.42 LDB: TIME 9547.42 LOAD: AVG 1.49794 MAX 1.54653 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21802 LDB: TIME 9547.42 LOAD: AVG 1.49794 MAX 1.54653 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21802 LDB: ============== END OF LOAD BALANCING =============== 9547.42 SMD 1675400 -15.8609 -5.90936 -11.2815 0 0 -32.8204 PRESSURE: 1675400 -11831.1 -74.5481 -188.531 -74.5481 -11988 -291.011 -169.291 -287.376 -13228.5 GPRESSURE: 1675400 321.057 113.504 37.88 70.5833 333.73 -474.733 167.385 -210.385 -1200.94 PRESSAVG: 1675400 477.664 14.1524 83.1015 14.1524 576.047 -108.546 103.567 -108.941 -1086.6 GPRESSAVG: 1675400 473.003 23.5699 64.4632 28.1918 577.505 -112.713 107.511 -103.245 -1085.87 ENERGY: 1675400 6401.2714 12382.5245 5014.4641 242.3906 -113544.5640 1290.2250 4.4164 0.0000 34909.2652 -53300.0068 305.8533 -88209.2721 -53119.1807 307.8718 -12349.1858 -182.0510 456055.0578 -10.9647 -11.7860 SMD 1675500 -15.7919 -6.66826 -11.1332 0 0 -84.6978 PRESSURE: 1675500 -11156.5 227.515 -285.187 227.515 -11632 -131.961 -270.22 -131.255 -12553.2 GPRESSURE: 1675500 854.172 205.243 -13.61 123.718 836.818 -387.893 -166.371 -159.848 -427.977 PRESSAVG: 1675500 548.082 129.999 59.3429 129.999 608.742 -23.882 76.6726 -23.1669 -1113.52 GPRESSAVG: 1675500 553.936 126.019 70.9162 137.5 612.996 -11.7791 60.7409 -28.4196 -1118.37 ENERGY: 1675500 6320.2880 12092.9277 5043.5390 237.6646 -113416.9651 1337.7341 1.8637 0.0000 35216.0694 -53166.8787 308.5413 -88382.9481 -52980.5652 308.1273 -11780.5830 421.0047 456363.7811 14.4353 16.1860 SMD 1675600 -16.4625 -6.87133 -11.1486 0 0 -79.6787 PRESSURE: 1675600 -11614.6 262.843 -282.613 262.843 -11294.9 -130.232 -262.539 -127.216 -13413.9 GPRESSURE: 1675600 396.457 215.697 -353.193 -52.0889 633.163 -227.923 -111.202 38.2011 -1276.53 PRESSAVG: 1675600 610.309 134.691 -6.71737 134.691 637.531 -32.9666 9.86777 -31.5726 -1178.83 GPRESSAVG: 1675600 611.888 132.232 -14.1499 119.73 631.523 -27.551 31.2128 -36.974 -1174.67 ENERGY: 1675600 6372.7946 12163.1924 5091.2179 241.3919 -113417.5485 1250.1251 2.3182 0.0000 35178.1479 -53118.3604 308.2091 -88296.5083 -52929.4031 308.4301 -12107.7920 -82.3041 455708.4369 23.0044 22.9143 SMD 1675700 -16.2465 -6.6235 -11.3433 0 0 -12.4131 PRESSURE: 1675700 -10570.4 -219.209 56.6309 -219.209 -10568.9 -316.037 67.2164 -310.078 -11980.7 GPRESSURE: 1675700 1472.25 -141.161 98.0109 -72.4978 1471.16 -382.269 98.1124 -83.6002 -263.999 PRESSAVG: 1675700 632.136 0.392687 -3.68905 0.392687 575.76 -31.0499 12.4851 -27.2065 -1265.48 GPRESSAVG: 1675700 634.626 4.91652 2.79245 0.866381 571.24 -45.165 -9.62203 -19.4711 -1266.56 ENERGY: 1675700 6232.7530 12260.0876 5115.6949 237.2363 -113567.0125 1487.4603 1.7318 0.0000 35016.7034 -53215.3450 306.7946 -88232.0485 -53023.9289 308.4224 -11040.0005 893.1389 455464.0637 -19.1943 -20.2314 SMD 1675800 -16.4827 -6.53351 -11.3618 0 0 -6.32138 PRESSURE: 1675800 -11753.2 257.134 25.834 257.134 -11544.4 -349.648 35.2146 -350.282 -12901 GPRESSURE: 1675800 633.438 269.65 30.9228 51.8125 641.565 -123.741 121.616 -110.872 -728.795 PRESSAVG: 1675800 637.476 14.4379 32.0475 14.4379 515.87 -73.1836 40.053 -70.3569 -1112.61 GPRESSAVG: 1675800 630.834 12.4343 15.9172 23.3743 533.719 -66.0116 50.5042 -73.8421 -1112.48 ENERGY: 1675800 6340.3356 12216.6106 5035.8134 239.9988 -113545.5647 1304.9818 1.0573 0.0000 35203.4306 -53203.3367 308.4306 -88406.7673 -53015.9322 307.8165 -12066.2178 182.0693 456329.6729 13.5770 17.3578 SMD 1675900 -16.2491 -6.73187 -11.1368 0 0 -84.8255 PRESSURE: 1675900 -12320.8 614.553 28.3523 614.553 -11950.4 -266.593 45.1479 -264.765 -13926.2 GPRESSURE: 1675900 278.284 373.224 142.574 306.064 410.382 -71.725 132.654 -224.615 -1657.57 PRESSAVG: 1675900 638.907 111.851 -35.7372 111.851 602.617 -34.9626 -19.4947 -34.3543 -1306.64 GPRESSAVG: 1675900 644.361 112.32 -24.2551 102.667 600.415 -43.72 -18.3873 -28.9367 -1302.72 ENERGY: 1675900 6445.1328 12134.4653 5086.9886 237.3197 -113217.8368 1058.4245 2.1189 0.0000 35125.6460 -53127.7410 307.7491 -88253.3869 -52948.4422 308.8633 -12732.4566 -322.9692 456559.2537 -21.7042 -19.3139 SMD 1676000 -16.0971 -6.10511 -11.3744 0 0 -2.62684 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1676000 -11968 294.526 116.315 294.526 -11738 53.0027 129.318 51.0131 -13859.1 GPRESSURE: 1676000 434.242 275.347 -34.0692 259.176 769.768 6.18698 10.5687 -164.598 -1530.19 PRESSAVG: 1676000 585.838 146.38 8.2728 146.38 579.478 -119.407 21.7005 -119.553 -1168.99 GPRESSAVG: 1676000 581.232 146.783 1.31668 154.976 567.227 -116.153 26.9841 -121.45 -1168.64 TIMING: 1676000 CPU: 9555.83, 0.0229628/step Wall: 9555.83, 0.0229628/step, 35.6115 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1676000 6406.3065 12303.6087 5061.9382 247.6194 -113668.4326 1275.5704 1.8881 0.0000 35217.9996 -53153.5017 308.5582 -88371.5012 -52974.7678 309.8336 -12521.6857 -108.7271 456270.7814 -1.2257 -6.7267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1676000 WRITING COORDINATES TO DCD FILE AT STEP 1676000 WRITING COORDINATES TO RESTART FILE AT STEP 1676000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1676000 FINISHED WRITING RESTART VELOCITIES SMD 1676100 -15.9243 -5.99628 -11.2488 0 0 -46.6219 PRESSURE: 1676100 -11776.6 413.838 428.4 413.838 -11895.8 66.5983 439.317 62.8545 -12911 GPRESSURE: 1676100 678.482 206.24 325.16 107.197 684.298 116.746 339.996 -55.9647 -914.458 PRESSAVG: 1676100 515.093 95.5259 32.0725 95.5259 617.951 -6.66252 41.3284 -9.66916 -1123 GPRESSAVG: 1676100 512.358 94.3227 36.4235 92.041 615.034 -12.3927 33.1116 -8.9243 -1129.54 ENERGY: 1676100 6359.9035 12179.5591 5076.8918 244.3450 -113379.6198 1309.7078 1.6070 0.0000 35076.5294 -53131.0761 307.3187 -88207.6056 -52952.4634 309.4998 -12194.4795 149.4407 456075.0659 3.3467 -0.7154 SMD 1676200 -16.4759 -6.37531 -11.3045 0 0 -27.6139 PRESSURE: 1676200 -11127.9 445.135 177.091 445.135 -11610 282.775 188.389 277.99 -13303.1 GPRESSURE: 1676200 918.158 242.509 262.847 167.941 916.975 166.921 93.8921 -46.9903 -1325.11 PRESSAVG: 1676200 572.739 218.425 82.5966 218.425 537.482 -8.51713 95.5682 -12.0543 -1143.26 GPRESSAVG: 1676200 579.967 226.412 82.7376 208.356 532.212 -3.04226 104.912 -17.3022 -1142 ENERGY: 1676200 6404.8434 12297.4003 5044.4982 229.0351 -113606.4577 1348.9791 2.6563 0.0000 35212.1657 -53066.8797 308.5071 -88279.0454 -52889.5171 309.0983 -12013.6392 170.0061 455768.9938 -11.0124 -9.9416 SMD 1676300 -16.5505 -6.37351 -10.7905 0 0 -206.519 PRESSURE: 1676300 -11511.5 293.181 175.898 293.181 -11448.6 141.171 194.368 140.102 -13002.4 GPRESSURE: 1676300 497.901 408.455 37.8096 253.079 773.099 168.257 166.459 -23.5433 -1132.91 PRESSAVG: 1676300 686.396 153.905 -17.5959 153.905 561.72 45.0116 -0.180236 42.5041 -1189.4 GPRESSAVG: 1676300 677.811 155.017 -16.0415 159.619 564.432 39.3821 1.82056 44.834 -1185.73 ENERGY: 1676300 6504.1981 12231.1876 5021.4793 257.6828 -113690.6080 1388.9019 2.8973 0.0000 35134.1650 -53150.0960 307.8237 -88284.2610 -52974.4305 310.2412 -11987.5064 46.0305 456081.9536 19.5707 18.8388 SMD 1676400 -16.6169 -6.56612 -11.1857 0 0 -69.5704 PRESSURE: 1676400 -11136.6 427.901 346.224 427.901 -11117.3 -16.3487 357.399 -16.2132 -13167.6 GPRESSURE: 1676400 576.288 366.369 259.364 138.621 938.382 -123.223 281.696 39.25 -933.293 PRESSAVG: 1676400 569.895 189.599 65.3472 189.599 570.034 -52.3077 81.2536 -50.1885 -1242.98 GPRESSAVG: 1676400 571.257 178.908 64.9716 186.672 580.349 -48.9561 84.3617 -48.1489 -1245.34 ENERGY: 1676400 6376.1394 12157.9511 5091.8684 242.4704 -113521.8699 1305.2023 1.9798 0.0000 35254.3721 -53091.8864 308.8769 -88346.2585 -52907.5433 309.3282 -11807.1911 193.7924 455275.5481 -34.3503 -31.2434 SMD 1676500 -16.5112 -6.86256 -11.7244 0 -0 117.221 PRESSURE: 1676500 -11248.7 128.165 258.77 128.165 -11215.6 -135.34 263.041 -135.288 -13254.4 GPRESSURE: 1676500 683.171 101.235 224.572 -83.1646 711.043 -55.5752 204.196 -113.179 -974.035 PRESSAVG: 1676500 553.598 70.9529 141.025 70.9529 646.963 58.7962 147.916 59.0992 -1099.53 GPRESSAVG: 1676500 570.426 69.9311 146.421 84.784 643.714 58.2843 141.571 57.4787 -1101.38 ENERGY: 1676500 6386.1726 12222.0989 5125.9902 229.5151 -113503.8825 1208.2657 3.5711 0.0000 35270.9890 -53057.2798 309.0225 -88328.2689 -52877.5191 309.2547 -11906.2180 140.0596 455295.2258 33.6776 37.5855 SMD 1676600 -16.5936 -6.60304 -11.2894 0 0 -34.2552 PRESSURE: 1676600 -12264.7 98.8949 -288.147 98.8949 -12206.3 78.3825 -277.545 66.7979 -13875.5 GPRESSURE: 1676600 76.3087 201.518 -207.38 89.0626 139.714 -43.2834 -147.31 -91.3382 -1708.19 PRESSAVG: 1676600 525.759 -1.03475 107.358 -1.03475 550.817 -48.7132 115.811 -53.8779 -1102.2 GPRESSAVG: 1676600 525.168 -2.62451 103.67 -8.22008 549.537 -50.9022 111.963 -61.3894 -1095.15 ENERGY: 1676600 6304.8667 12289.2690 5118.8700 238.7867 -113452.5219 957.0342 4.0252 0.0000 35309.6039 -53230.0661 309.3608 -88539.6699 -53035.2692 308.8091 -12782.1885 -497.3893 456232.1887 -8.5399 -6.8165 SMD 1676700 -16.5473 -6.58336 -11.2631 0 0 -43.7283 PRESSURE: 1676700 -11647.9 143.512 -73.0099 143.512 -11863.8 176.725 -57.087 165.775 -13940.9 GPRESSURE: 1676700 604.628 31.1653 71.6259 183.474 579.092 77.8163 7.85427 7.94297 -1451.13 PRESSAVG: 1676700 674.461 121.484 10.9841 121.484 649.245 26.0761 23.7507 13.9068 -1272.54 GPRESSAVG: 1676700 666.447 141.472 7.08996 122.412 652.002 34.3559 37.197 15.3146 -1271.59 ENERGY: 1676700 6347.3618 12149.9524 5056.6277 249.2421 -113642.2498 1181.7404 4.2171 0.0000 35433.4064 -53219.7020 310.4455 -88653.1085 -53028.1410 308.5819 -12484.1946 -89.1381 456484.1189 17.0562 15.6188 SMD 1676800 -16.3688 -7.0337 -11.0316 0 0 -124.504 PRESSURE: 1676800 -11578.8 -89.5143 -5.85881 -89.5143 -11961.3 -194.294 9.79681 -197.514 -13972.2 GPRESSURE: 1676800 696.708 -154.381 74.7178 -13.0342 481.209 -232.068 23.5209 -123.009 -1500.39 PRESSAVG: 1676800 762.344 126.611 39.2961 126.611 650.253 18.5844 54.8249 12.039 -1348.69 GPRESSAVG: 1676800 759.315 109.988 46.0099 127.338 650.036 11.9888 47.4609 22.2807 -1357.02 ENERGY: 1676800 6338.9203 12216.6166 5090.0368 244.7598 -113723.9427 1379.6654 2.0705 0.0000 35263.9585 -53187.9148 308.9609 -88451.8733 -53000.6619 308.8329 -12504.1053 -107.4924 456306.2242 21.3025 17.4436 SMD 1676900 -16.2277 -7.40005 -11.2089 0 0 -63.2518 PRESSURE: 1676900 -11291.6 301.6 273.167 301.6 -11337.1 104.095 284.677 100.379 -13219.1 GPRESSURE: 1676900 856.713 144.648 109.366 302.892 896.34 72.1673 211.401 38.7807 -870.182 PRESSAVG: 1676900 687.492 167.216 84.7601 167.216 534.596 -52.7998 100.758 -54.716 -1190.45 GPRESSAVG: 1676900 678.659 168.415 82.323 165.911 535.087 -49.5609 103.659 -66.4984 -1189.37 ENERGY: 1676900 6315.1842 12301.3997 5039.1703 236.3340 -113829.4607 1517.9566 2.3518 0.0000 35298.8354 -53118.2287 309.2664 -88417.0640 -52930.2492 309.0643 -11949.2822 294.2903 456465.3084 10.5448 8.1256 SMD 1677000 -16.0467 -7.40313 -11.3788 0 0 -4.56971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1677000 -11490.7 209.025 210.619 209.025 -11307.9 46.0158 218.595 50.1611 -13522.4 GPRESSURE: 1677000 886.327 -31.6802 31.1102 97.3614 875.779 108.101 45.6877 37.5798 -1171.42 PRESSAVG: 1677000 618.673 128.527 153.692 128.527 685.129 11.4737 163.003 10.8743 -1281.74 GPRESSAVG: 1677000 634.33 128.315 150.735 126.493 682.757 11.7287 167.011 19.9272 -1288.31 TIMING: 1677000 CPU: 9578.85, 0.023029/step Wall: 9578.85, 0.023029/step, 35.7077 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1677000 6332.1329 12246.3736 5031.2564 242.3190 -113626.8554 1276.6338 3.3790 0.0000 35335.8163 -53158.9443 309.5904 -88494.7606 -52970.2936 309.3947 -12107.0225 196.8953 456355.8552 7.3529 9.5926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1677000 WRITING COORDINATES TO DCD FILE AT STEP 1677000 WRITING COORDINATES TO RESTART FILE AT STEP 1677000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1677000 FINISHED WRITING RESTART VELOCITIES SMD 1677100 -15.9482 -7.46718 -11.6735 0 -0 97.4342 PRESSURE: 1677100 -11424.2 411.146 330.99 411.146 -11684.3 -331.468 334.162 -335.675 -13763.1 GPRESSURE: 1677100 598.085 -82.7948 260.962 111.052 544.064 -234.057 125.919 -250.366 -1664.45 PRESSAVG: 1677100 696.165 104.057 216.09 104.057 629.086 -113.032 224.635 -111.749 -1309.87 GPRESSAVG: 1677100 691.182 102.292 221.803 102.111 633.045 -119.481 217.743 -103.126 -1305.34 ENERGY: 1677100 6438.4067 12146.5743 5012.9300 231.1176 -113752.1737 1486.9415 2.0639 0.0000 35389.5992 -53044.5405 310.0617 -88434.1398 -52864.0005 309.7737 -12290.5075 -174.0987 456471.6924 5.1273 6.2955 SMD 1677200 -16.0413 -7.45312 -11.6448 0 -0 87.1269 PRESSURE: 1677200 -11047.6 195.879 -155.368 195.879 -11245.5 -207.283 -153.489 -218.11 -13606 GPRESSURE: 1677200 903.453 109.939 -93.317 80.2974 775.157 131.583 -157.419 -133.301 -1354.19 PRESSAVG: 1677200 620.675 202.961 44.5718 202.961 669.979 -78.1363 47.3835 -87.4691 -1328.69 GPRESSAVG: 1677200 620.292 202.786 38.2435 209.856 658.1 -71.1466 45.1098 -84.9188 -1326.45 ENERGY: 1677200 6327.7901 12304.6746 5047.7500 273.2319 -113610.3098 1367.9215 1.6629 0.0000 35319.4188 -52967.8599 309.4468 -88287.2787 -52783.9204 309.3641 -11966.3718 108.1399 456358.1838 -12.6780 -16.0205 SMD 1677300 -16.1526 -7.43485 -11.1471 0 0 -86.1109 PRESSURE: 1677300 -11550.2 96.3761 279.59 96.3761 -11043.7 -106.055 292.445 -113.828 -13450.2 GPRESSURE: 1677300 636.33 8.08474 160.855 -107.129 688.795 -140.517 91.6729 -277.079 -1146.12 PRESSAVG: 1677300 568.014 192.883 72.7158 192.883 652.762 -69.0079 77.3783 -79.3557 -1257.13 GPRESSAVG: 1677300 571.556 200.024 73.8693 185.036 657.929 -70.8504 75.9191 -86.3534 -1251.16 ENERGY: 1677300 6346.0371 12404.4937 5032.0708 261.7225 -113512.7145 1249.5520 2.4041 0.0000 35131.0242 -53085.4099 307.7962 -88216.4342 -52902.0343 309.5323 -12014.6922 59.6693 456317.6577 -12.1193 -7.2244 SMD 1677400 -16.1718 -7.33479 -10.8102 0 0 -203.5 PRESSURE: 1677400 -12025.4 279.291 66.3088 279.291 -11116 -375.748 80.5885 -379.758 -13560 GPRESSURE: 1677400 320.427 197.389 -111.368 360.208 1065.52 -386.188 -5.57895 -338.182 -1352.99 PRESSAVG: 1677400 581.642 99.2718 82.0601 99.2718 755.656 -157.431 96.0952 -164.324 -1248.39 GPRESSAVG: 1677400 578.257 93.2377 83.073 100.323 761.687 -158.697 101.428 -170.003 -1247.26 ENERGY: 1677400 6399.8720 12178.8553 5076.1185 258.2475 -113540.5377 1232.3644 3.4802 0.0000 35243.9372 -53147.6626 308.7855 -88391.5999 -52951.9619 309.0763 -12233.7901 10.9840 455698.3771 29.6351 30.8960 SMD 1677500 -16.0812 -7.21014 -11.0541 0 0 -119.139 PRESSURE: 1677500 -11903.3 -3.12233 -419.152 -3.12233 -11643.8 -251.44 -409.088 -260.798 -13692.9 GPRESSURE: 1677500 393.261 22.7403 -284.286 -83.7555 464.731 -178.193 -427.556 -190.933 -1446.73 PRESSAVG: 1677500 514.197 106.332 5.08324 106.332 699.991 -126.383 16.651 -130.302 -1245.67 GPRESSAVG: 1677500 515.623 105.64 8.77196 105.971 698.782 -127.766 9.38822 -129.316 -1255.31 ENERGY: 1677500 6337.0265 12273.6818 5012.9326 253.6257 -113732.9122 1390.1666 3.7913 0.0000 35278.1475 -53183.5403 309.0852 -88461.6878 -52993.8229 308.5528 -12413.3339 -196.2469 456820.1550 -10.4951 -13.6352 SMD 1677600 -16.16 -6.98593 -11.1431 0 0 -88.544 PRESSURE: 1677600 -11727.2 120.911 68.5977 120.911 -11897.5 -56.6532 83.4435 -66.6874 -14085.4 GPRESSURE: 1677600 558.776 65.3014 268.574 54.8913 216.09 49.3987 97.598 -98.7956 -1689.71 PRESSAVG: 1677600 648.523 95.1231 -34.5794 95.1231 741.108 -7.40792 -23.5587 -20.0952 -1374.72 GPRESSAVG: 1677600 649.89 101.449 -33.2987 99.5727 734.488 4.47751 -15.3883 -26.9565 -1369.72 ENERGY: 1677600 6466.2115 12269.0594 5067.4603 237.6444 -113593.2453 1266.8360 3.0456 0.0000 35042.8961 -53240.0921 307.0241 -88282.9881 -53053.4631 308.3190 -12570.0376 -304.9475 457481.1969 4.9705 4.8858 SMD 1677700 -16.0387 -6.83288 -10.898 0 0 -174.032 PRESSURE: 1677700 -12307.5 360.244 -253.211 360.244 -11503.5 -319.332 -232.226 -319.554 -13820.4 GPRESSURE: 1677700 58.923 161.876 -214.625 138.429 588.1 -132.234 -107.139 -314.158 -1273.29 PRESSAVG: 1677700 477.565 113.22 79.1012 113.22 824.206 -45.0772 99.1741 -47.2214 -1321.15 GPRESSAVG: 1677700 482.97 112.771 78.0806 109.52 825.878 -42.8601 100.725 -45.3144 -1316.22 ENERGY: 1677700 6443.3358 12321.4639 5077.1165 251.7734 -113563.6515 1268.8664 3.0492 0.0000 34993.6484 -53204.3979 306.5926 -88198.0463 -53031.4784 308.3123 -12543.7940 -208.7552 455950.4092 -6.4582 -2.4573 SMD 1677800 -15.7261 -6.78863 -11.2584 0 0 -49.1829 PRESSURE: 1677800 -11894.3 273.738 85.1706 273.738 -11522.4 21.5569 100.248 29.5387 -13854.8 GPRESSURE: 1677800 470.505 51.3394 -63.4683 164.369 1001.32 101.591 -32.9706 67.6533 -1191.68 PRESSAVG: 1677800 656.327 159.454 8.29278 159.454 780.422 -85.4967 27.5267 -84.1648 -1332.09 GPRESSAVG: 1677800 649.3 151.757 -1.98736 161.166 779.632 -99.9297 19.0998 -75.2515 -1330.48 ENERGY: 1677800 6455.5303 12233.2615 5062.2124 251.8044 -113509.9554 1098.5618 4.1451 0.0000 35210.5345 -53193.9054 308.4928 -88404.4399 -53010.2816 309.1998 -12423.8161 93.3813 455755.9565 34.8860 32.8158 SMD 1677900 -15.9831 -7.07872 -11.3262 0 0 -25.9703 PRESSURE: 1677900 -12358.3 287.126 -183.472 287.126 -11692.5 -152.647 -179.165 -148.738 -13446.4 GPRESSURE: 1677900 8.0026 198.137 -106.486 127.093 620.798 -111.328 -2.43135 -104.1 -1179.22 PRESSAVG: 1677900 506.913 228.435 4.02366 228.435 664.352 -6.63918 12.1614 -3.45793 -1211.15 GPRESSAVG: 1677900 499.71 238.414 15.046 217.228 667.081 -3.72185 11.3662 -7.48113 -1216.6 ENERGY: 1677900 6464.5498 12324.4841 5022.1702 261.7766 -113423.8634 1210.4135 2.4982 0.0000 34922.5783 -53215.3927 305.9699 -88137.9710 -53028.7965 308.3197 -12499.0659 -183.4731 455453.4023 -13.2940 -16.6016 SMD 1678000 -16.151 -7.35793 -11.1743 0 0 -79.1177 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1678000 -12012.3 606.704 -67.8946 606.704 -11031.1 -370.684 -65.3013 -370.821 -13284.3 GPRESSURE: 1678000 299.554 451.945 -46.0041 523.471 875.973 -136.914 -93.1542 -134.293 -1030.42 PRESSAVG: 1678000 458.269 225.316 109.281 225.316 636.477 -169.564 111.849 -165.121 -1126.73 GPRESSAVG: 1678000 467.414 226.004 115.614 232.363 629.093 -161.749 106.308 -164.78 -1128.52 TIMING: 1678000 CPU: 9601.77, 0.0229206/step Wall: 9601.77, 0.0229206/step, 35.5333 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1678000 6399.2857 12231.4567 5061.8302 242.0235 -113448.4042 1137.4392 1.5714 0.0000 35228.4862 -53146.3112 308.6501 -88374.7974 -52963.6275 309.0760 -12109.2319 48.3698 455540.0878 -10.6600 -10.6724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1678000 WRITING COORDINATES TO DCD FILE AT STEP 1678000 WRITING COORDINATES TO RESTART FILE AT STEP 1678000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1678000 FINISHED WRITING RESTART VELOCITIES SMD 1678100 -16.2629 -7.49801 -11.3135 0 0 -31.0831 PRESSURE: 1678100 -11891.6 448.847 104.066 448.847 -11618 -252.098 104.172 -248.861 -13922 GPRESSURE: 1678100 388.843 211.282 -50.9316 155.398 397.458 -121.213 22.3981 -140.406 -1763.29 PRESSAVG: 1678100 573.655 183.395 129.306 183.395 644.956 -53.2546 131.506 -55.6705 -1188.63 GPRESSAVG: 1678100 564.24 172.778 123.744 187.115 649.251 -61.7819 131.614 -49.0468 -1190.78 ENERGY: 1678100 6319.6144 12278.9284 5087.0042 238.3436 -113345.8989 1111.9325 1.4810 0.0000 35129.5758 -53179.0189 307.7835 -88308.5948 -52985.8516 308.5872 -12477.2095 -325.6629 456561.2559 9.9946 7.5690 SMD 1678200 -16.4381 -7.6374 -11.6335 0 -0 79.7431 PRESSURE: 1678200 -11862 364.211 69.7035 364.211 -11622.7 -174.775 76.2637 -169.756 -13397.2 GPRESSURE: 1678200 261.117 68.3152 95.4322 364.575 544.294 -142.748 -103.392 -112.783 -1056.15 PRESSAVG: 1678200 616.69 66.1735 85.3548 66.1735 583.393 -89.7947 88.8314 -83.4077 -1186.43 GPRESSAVG: 1678200 612.006 74.9162 78.891 74.2252 578.918 -85.2865 99.0624 -99.5576 -1179.34 ENERGY: 1678200 6474.7504 12171.1342 5097.7404 260.6393 -113596.0051 1291.0721 1.2352 0.0000 35198.4490 -53100.9846 308.3869 -88299.4337 -52929.6596 308.6185 -12293.9606 -83.5787 456379.7429 4.5505 3.8603 SMD 1678300 -16.5454 -7.53007 -11.8206 0 -0 144.383 PRESSURE: 1678300 -11555 374.993 183.268 374.993 -11035.9 -74.2513 191.293 -72.2208 -13814.4 GPRESSURE: 1678300 525.916 262.63 273.139 118.86 1023.8 29.4017 24.8032 -132.483 -1382.2 PRESSAVG: 1678300 558.69 213.26 116.07 213.26 667.944 -54.2775 124.237 -48.8568 -1234.65 GPRESSAVG: 1678300 567.074 205.772 108.391 209.416 667.947 -55.0293 121.539 -46.138 -1239.92 ENERGY: 1678300 6424.6014 12156.1001 5080.2814 217.7721 -113677.0341 1434.5035 0.8978 0.0000 35237.7398 -53125.1380 308.7312 -88362.8778 -52945.6656 308.9982 -12135.1162 55.8410 456085.0224 -2.6734 -1.6335 SMD 1678400 -16.2994 -7.6579 -10.9837 0 0 -146.714 PRESSURE: 1678400 -11892.7 355.093 310.21 355.093 -11504.9 -51.814 324.2 -63.3355 -13598.8 GPRESSURE: 1678400 503.69 168.635 196.195 156.624 651.522 17.5798 29.0334 -23.1388 -1279.86 PRESSAVG: 1678400 629.208 174.301 71.8609 174.301 626.942 -75.226 83.6645 -80.2931 -1352.48 GPRESSAVG: 1678400 626.797 172.211 66.823 163.225 630.863 -83.2882 89.2375 -70.6716 -1343.73 ENERGY: 1678400 6430.1904 12253.2895 5071.9866 247.2594 -113591.6834 1279.4170 2.7073 0.0000 35141.6258 -53165.2073 307.8891 -88306.8332 -52983.5144 308.7838 -12332.1441 -41.5506 456469.7342 -32.1105 -28.6886 SMD 1678500 -15.7721 -7.84962 -11.2677 0 0 -48.3977 PRESSURE: 1678500 -11630.5 145.327 425.822 145.327 -11155.3 220.643 433.035 215.751 -13326.1 GPRESSURE: 1678500 567.291 90.735 300.537 144.99 1042.25 51.8673 278.532 120.146 -1170.07 PRESSAVG: 1678500 594.286 104.339 100.899 104.339 688.837 -60.5173 110.072 -67.3801 -1240.68 GPRESSAVG: 1678500 594.147 115.77 116.144 112.833 694.161 -46.1896 103.674 -78.9229 -1249.13 ENERGY: 1678500 6444.1027 12398.6132 5040.0600 233.9780 -113700.1106 1239.3859 2.7340 0.0000 35182.6710 -53158.5658 308.2487 -88341.2367 -52974.9057 308.8140 -12037.2974 146.4887 455721.0741 14.1477 13.0607 SMD 1678600 -15.9067 -7.47654 -11.7778 0 -0 128.462 PRESSURE: 1678600 -11759.6 240.835 364.175 240.835 -11470 163.174 369.094 165.59 -13324.3 GPRESSURE: 1678600 638.808 73.0756 144.063 182.939 484.189 159.258 177.845 -32.1279 -1361.06 PRESSAVG: 1678600 483.472 114.932 100.476 114.932 773.776 10.3756 108.705 10.6455 -1283.92 GPRESSAVG: 1678600 494.218 106.251 88.981 109.57 763.889 3.93381 109.966 19.9258 -1284.94 ENERGY: 1678600 6404.1328 12113.1738 5045.0936 241.0452 -113571.6747 1158.4343 2.3558 0.0000 35356.4064 -53251.0328 309.7708 -88607.4392 -53061.8916 308.9882 -12184.6287 -79.3532 455982.9708 -8.8898 -8.9441 SMD 1678700 -16.1101 -7.36603 -11.6377 0 -0 79.4546 PRESSURE: 1678700 -11434.7 -32.0189 103.055 -32.0189 -11014.1 41.8284 109.739 38.0378 -13134.8 GPRESSURE: 1678700 930.936 -162.865 -141.569 88.5572 1038.96 -181.814 -36.124 77.587 -961.428 PRESSAVG: 1678700 536.463 142.282 127.022 142.282 654.642 -6.95035 132.46 -9.11748 -1146.87 GPRESSAVG: 1678700 524.544 153.881 131.568 148.337 661.573 -8.96858 141.387 -7.20115 -1143.58 ENERGY: 1678700 6285.0992 12304.4706 5076.6535 231.7041 -113953.8984 1504.4529 1.2215 0.0000 35260.2914 -53290.0051 308.9287 -88550.2966 -53101.0123 308.7676 -11861.2286 336.1546 455485.9823 14.7465 14.1780 SMD 1678800 -16.4861 -7.71908 -11.32 0 0 -31.2545 PRESSURE: 1678800 -11823.1 309.79 508.677 309.79 -11589.6 -141.747 516.984 -140.798 -12955.5 GPRESSURE: 1678800 674.065 268.245 308.563 259.098 490.69 85.3956 325.331 -10.8031 -859.864 PRESSAVG: 1678800 564.73 58.373 110.471 58.373 638.136 -19.9355 118.208 -20.5517 -1155.48 GPRESSAVG: 1678800 565.885 53.3889 116.349 59.2023 646.046 -18.4348 119.808 -33.1072 -1161.23 ENERGY: 1678800 6329.0647 12106.7218 5103.8241 254.3622 -114034.6913 1510.7192 1.7644 0.0000 35468.5358 -53259.6991 310.7533 -88728.2349 -53063.4428 308.8916 -12122.7385 101.6304 455336.5995 15.7965 16.9008 SMD 1678900 -16.1881 -7.74548 -11.3213 0 0 -31.1595 PRESSURE: 1678900 -11531.5 354.329 -96.5833 354.329 -11221.3 -70.0203 -90.8253 -77.2919 -12878 GPRESSURE: 1678900 725.66 470.176 -106.56 213.887 874.317 107.539 -60.732 -36.3784 -896.987 PRESSAVG: 1678900 437.864 197.89 106.089 197.89 617.36 -74.6502 114.374 -79.1624 -1198.61 GPRESSAVG: 1678900 450.894 194.538 109.926 197.544 613.986 -66.247 107.61 -72.5794 -1193.33 ENERGY: 1678900 6276.7250 12199.4578 5085.8083 256.6679 -113998.0402 1538.5367 0.7941 0.0000 35395.8980 -53244.1525 310.1168 -88640.0504 -53055.2653 308.7475 -11876.9320 234.3301 454889.6417 -47.7962 -42.8180 SMD 1679000 -16.1133 -7.21672 -11.6732 0 -0 90.7427 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1679000 -11543.3 -59.0825 200.101 -59.0825 -11714.6 -120.514 206.134 -121.674 -13907.6 GPRESSURE: 1679000 658.604 58.5703 103.404 48.6603 622.734 -57.8065 144.11 -129.331 -1412.36 PRESSAVG: 1679000 547.892 32.7535 23.7926 32.7535 670.267 -29.8301 27.9423 -35.409 -1146.81 GPRESSAVG: 1679000 546.483 26.902 29.897 33.3414 672.882 -42.513 18.6976 -33.5695 -1152.79 TIMING: 1679000 CPU: 9624.57, 0.0227962/step Wall: 9624.57, 0.0227962/step, 35.3341 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1679000 6485.4077 12217.4986 5112.2291 241.4906 -113642.3454 1244.9892 1.0152 0.0000 35178.1517 -53161.5634 308.2091 -88339.7151 -52980.1386 309.0370 -12388.5066 -43.6739 455616.5661 23.7839 22.1932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1679000 WRITING COORDINATES TO DCD FILE AT STEP 1679000 WRITING COORDINATES TO RESTART FILE AT STEP 1679000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1679000 FINISHED WRITING RESTART VELOCITIES SMD 1679100 -16.1918 -7.09767 -11.5409 0 -0 44.4219 PRESSURE: 1679100 -12033.6 194.655 -121.197 194.655 -12076.3 101.353 -114.081 105.658 -13132.4 GPRESSURE: 1679100 584.743 151.05 -143.033 198.96 638.789 -127.225 22.5387 15.341 -801.984 PRESSAVG: 1679100 593.946 17.5485 64.1098 17.5485 643.701 -101.675 71.5026 -98.7647 -1255.64 GPRESSAVG: 1679100 596.876 21.4385 53.8626 12.4207 638.676 -96.5876 78.9698 -95.6374 -1247.09 ENERGY: 1679100 6519.7212 12363.6404 5102.3388 237.2669 -114033.1605 1513.2275 1.5999 0.0000 35117.2436 -53178.1221 307.6754 -88295.3657 -52990.4177 309.0620 -12414.0889 140.5161 454852.3695 -5.9981 -3.8460 SMD 1679200 -16.2785 -7.03267 -11.3027 0 0 -38.6665 PRESSURE: 1679200 -11656.4 474.123 -139.935 474.123 -11791.4 74.0469 -131.124 81.8728 -13384.2 GPRESSURE: 1679200 683.86 373.643 49.2443 210.525 558.749 -162.542 96.1348 2.72318 -1130.24 PRESSAVG: 1679200 634.125 129.978 19.2087 129.978 589.622 -70.9908 24.221 -64.4835 -1190.43 GPRESSAVG: 1679200 630.638 132.064 22.871 122.798 591.88 -69.0844 24.0079 -67.7684 -1194.17 ENERGY: 1679200 6432.7416 12238.0434 5047.5086 259.7375 -113689.5179 1343.1491 2.1166 0.0000 35222.3067 -53143.9143 308.5959 -88366.2211 -52961.2973 309.7772 -12277.3238 37.4547 456071.6906 11.1042 9.4499 LDB: ============= START OF LOAD BALANCING ============== 9636.76 LDB: ============== END OF LOAD BALANCING =============== 9636.76 SMD 1679300 -15.6634 -7.51126 -11.2798 0 0 -46.9805 PRESSURE: 1679300 -11577.7 -102.233 -251.496 -102.233 -12511.2 -206.074 -237.842 -208.294 -13621.1 GPRESSURE: 1679300 664.645 -151.231 -36.8873 -200.054 -120.023 -291.609 -68.4511 -114.389 -1403.67 PRESSAVG: 1679300 599.971 139.118 42.8123 139.118 562.145 -63.5914 55.07 -61.8658 -1154.76 GPRESSAVG: 1679300 596.187 147.154 53.3301 145.773 562.079 -62.0958 50.0349 -62.8813 -1155.34 ENERGY: 1679300 6448.4856 12221.1832 5068.4808 233.5278 -113542.7498 1131.3951 3.0679 0.0000 35240.5282 -53196.0813 308.7556 -88436.6095 -53018.7974 309.0240 -12569.9838 -286.3505 455936.9496 2.4525 0.9770 LDB: ============= START OF LOAD BALANCING ============== 9639.04 LDB: TIME 9639.04 LOAD: AVG 1.50551 MAX 1.5407 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22462 LDB: TIME 9639.04 LOAD: AVG 1.50551 MAX 1.5407 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22462 LDB: ============== END OF LOAD BALANCING =============== 9639.04 SMD 1679400 -15.8524 -7.46117 -11.5007 0 -0 29.4342 PRESSURE: 1679400 -11833.6 431.79 128.064 431.79 -11938.2 -429.337 140.078 -445.452 -13516.8 GPRESSURE: 1679400 449.124 339.738 117.809 169.144 348.676 -546.302 132.005 -365.622 -1310.49 PRESSAVG: 1679400 565.062 153.203 41.911 153.203 516.867 -83.2039 56.0183 -89.1408 -1146.47 GPRESSAVG: 1679400 567.112 150.054 32.6837 144.824 517.504 -85.814 62.7951 -81.7279 -1142.7 ENERGY: 1679400 6409.4830 12312.6608 5085.7566 243.5998 -113592.4993 1219.5234 3.0112 0.0000 35159.7638 -53158.7007 308.0480 -88318.4646 -52977.3640 309.2325 -12429.5152 -170.8954 455165.4508 -21.5134 -19.3603 SMD 1679500 -16.0224 -7.47395 -10.95 0 0 -162.217 PRESSURE: 1679500 -11791 -99.8982 366.993 -99.8982 -11646.6 188.111 384.305 167.637 -12842.3 GPRESSURE: 1679500 393.683 -176.044 77.9651 42.3169 687.166 115.266 246.971 168.701 -1012.28 PRESSAVG: 1679500 511.664 168.178 122.55 168.178 588.773 54.4638 137.084 36.1245 -1219.09 GPRESSAVG: 1679500 509.916 157.799 120.073 188.358 584.463 52.8003 135.318 25.5313 -1219.95 ENERGY: 1679500 6336.1619 12214.0680 5144.1922 239.3878 -113344.3401 1139.4014 2.4621 0.0000 35086.8037 -53181.8630 307.4088 -88268.6667 -52988.8794 308.5568 -12093.2887 22.8572 455746.1537 -39.5509 -41.8564 SMD 1679600 -15.9727 -6.88791 -11.1392 0 0 -96.8632 PRESSURE: 1679600 -11930.2 283.465 403.161 283.465 -11812.1 -2.12445 418.497 -22.9966 -13038.8 GPRESSURE: 1679600 409.711 354.396 292.191 144.197 507.652 -20.9771 250.265 156.676 -743.3 PRESSAVG: 1679600 513.932 117.915 129.055 117.915 641.357 91.4217 143.875 69.1078 -1115.85 GPRESSAVG: 1679600 514.084 121.38 133.465 116.999 641.847 83.2506 130.927 71.7918 -1121.19 ENERGY: 1679600 6467.8309 12133.1720 5042.6692 238.7609 -113649.1758 1221.1290 2.7331 0.0000 35288.4034 -53254.4774 309.1750 -88542.8808 -53060.4262 308.6700 -12260.3870 58.0208 456273.4729 13.1473 11.5816 SMD 1679700 -15.9477 -6.55744 -11.1979 0 0 -76.8098 PRESSURE: 1679700 -11819.1 121.357 -313.207 121.357 -11599.1 176.813 -298.262 157.603 -13134.1 GPRESSURE: 1679700 511.466 101.476 -276.738 124.617 700.068 47.09 -182.299 212.095 -853.057 PRESSAVG: 1679700 478.173 156.752 154.78 156.752 658.136 56.1349 171.065 33.7771 -1188.86 GPRESSAVG: 1679700 483.613 174.334 158.742 147.601 658.845 60.1048 178.185 39.9162 -1181.36 ENERGY: 1679700 6390.9792 12213.7488 5037.0985 219.5426 -113801.9058 1359.3752 2.8474 0.0000 35221.6945 -53356.6196 308.5906 -88578.3142 -53163.8171 309.1060 -12184.1002 119.4924 455827.2388 -17.5170 -12.9682 SMD 1679800 -16.0316 -5.78491 -11.2127 0 0 -72.0312 PRESSURE: 1679800 -11613 254.637 100.141 254.637 -11872.9 300.095 111.037 293.099 -13320.1 GPRESSURE: 1679800 426.917 321.276 59.5416 199.756 247.122 163.401 -36.4098 116.617 -1113.19 PRESSAVG: 1679800 632.412 55.6453 -24.9443 55.6453 581.887 159.557 -14.1069 147.718 -1127.14 GPRESSAVG: 1679800 624.953 32.3066 -31.5181 63.2471 587.083 164.342 -6.11752 148.111 -1130.61 ENERGY: 1679800 6355.1277 12282.9874 5021.1839 240.5137 -113333.7477 1036.1745 3.3668 0.0000 35023.2857 -53371.1079 306.8522 -88394.3936 -53184.1899 308.0105 -12268.6596 -146.3845 456470.3527 29.0530 27.1427 SMD 1679900 -16.0831 -5.30683 -11.6741 0 -0 87.9146 PRESSURE: 1679900 -11996.5 -252.932 -70.6168 -252.932 -11028.7 -76.3641 -57.8516 -76.57 -13491.2 GPRESSURE: 1679900 575.522 -95.098 26.0016 11.3499 927.594 -259.796 -227.987 -138.242 -1020.95 PRESSAVG: 1679900 565.503 92.5944 87.6205 92.5944 623.758 119.752 98.3112 115.884 -1224.99 GPRESSAVG: 1679900 567.484 100.389 78.1225 88.4873 622.004 118.341 94.2578 109.342 -1231.05 ENERGY: 1679900 6394.8741 12101.0902 5068.4181 264.1208 -113648.2826 1257.0962 2.8470 0.0000 35101.2549 -53458.5814 307.5354 -88559.8363 -53271.7153 307.5833 -12172.1258 160.7227 456110.7587 -11.9080 -13.8536 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1680000 -16.3786 -5.53089 -11.5134 0 -0 31.7543 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1680000 -11618.5 56.0575 252.068 56.0575 -11215.9 -66.8316 263.696 -68.2084 -13481 GPRESSURE: 1680000 482.562 32.4619 -38.646 60.2753 941.738 55.5662 -64.7606 102.827 -1093.35 PRESSAVG: 1680000 481.677 4.3984 -52.6642 4.3984 709.969 22.2606 -37.333 20.9699 -1284.08 GPRESSAVG: 1680000 485.832 14.0618 -49.0964 2.53474 705.146 23.8909 -47.65 24.8156 -1279.29 TIMING: 1680000 CPU: 9647.52, 0.0229447/step Wall: 9647.52, 0.0229447/step, 35.5579 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680000 6417.5500 12153.1067 5020.1231 242.0599 -113514.7112 1018.1434 2.2487 0.0000 35232.4365 -53429.0429 308.6847 -88661.4794 -53242.2149 308.0213 -12105.1271 110.3178 455932.7124 -30.8106 -29.4363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1680000 WRITING COORDINATES TO DCD FILE AT STEP 1680000 WRITING COORDINATES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART VELOCITIES SMD 1680100 -16.5268 -5.22023 -11.6067 0 -0 63.8307 PRESSURE: 1680100 -12353.6 209.271 223.381 209.271 -11701.8 194.947 230.055 184.54 -13357.6 GPRESSURE: 1680100 -20.4874 157.393 338.747 161.214 513.586 246.4 185.751 214.407 -1196.24 PRESSAVG: 1680100 563.324 159.254 -11.6646 159.254 672.044 57.7719 -4.61646 50.9544 -1254.07 GPRESSAVG: 1680100 562.703 154.658 -2.16801 156.352 680.004 59.4742 -2.86501 52.6737 -1262.2 ENERGY: 1680100 6371.9952 12193.9780 4994.0236 253.7713 -113513.8398 1249.0610 1.6857 0.0000 34949.4946 -53499.8304 306.2057 -88449.3250 -53307.8307 307.5451 -12470.9910 -234.3802 456219.3667 -6.2343 -6.4967 SMD 1680200 -16.531 -4.84319 -11.5213 0 -0 33.7915 PRESSURE: 1680200 -11773.8 55.7203 80.436 55.7203 -11721.8 -200.647 94.6034 -206.759 -13761.1 GPRESSURE: 1680200 636.887 110.899 4.99677 -1.70768 764.812 -142.801 -39.5309 -92.8615 -1136.63 PRESSAVG: 1680200 555.567 102.935 11.8462 102.935 680.351 -14.0166 21.489 -21.6369 -1174.33 GPRESSAVG: 1680200 550.031 97.5763 11.1791 101.356 675 -22.0021 21.3623 -19.407 -1167.89 ENERGY: 1680200 6390.1618 12219.4797 4998.2052 276.7122 -113491.8936 1282.3589 1.3804 0.0000 34979.2949 -53344.3006 306.4668 -88323.5955 -53155.4658 307.3688 -12418.8855 88.3565 456413.7554 20.5307 19.0468 SMD 1680300 -16.6285 -4.18581 -11.4558 0 -0 10.7016 PRESSURE: 1680300 -11730.5 398.44 91.2034 398.44 -11087.2 355.18 99.8936 359.242 -12847.5 GPRESSURE: 1680300 813.074 -7.47747 43.8828 92.1706 965.929 307.63 73.0613 205.62 -809.168 PRESSAVG: 1680300 531.225 168.99 -110.817 168.99 539.222 -8.51618 -99.6367 -8.94431 -1136.45 GPRESSAVG: 1680300 534.904 184.223 -114.07 168.087 540.393 -10.3535 -92.623 -14.4269 -1146.18 ENERGY: 1680300 6339.4915 12242.4882 4990.2341 268.6294 -113689.3084 1344.4377 1.3597 0.0000 35229.9800 -53272.6877 308.6632 -88502.6677 -53086.6936 308.1634 -11888.3980 323.2783 455590.1791 -21.9995 -23.6263 SMD 1680400 -16.8984 -4.19239 -11.5668 0 -0 48.9057 PRESSURE: 1680400 -11414.6 650.481 -136.788 650.481 -10928.4 161.158 -126.708 167.9 -13406.4 GPRESSURE: 1680400 1007.27 347.307 39.6441 239.359 779.463 137.261 4.70589 131.034 -1305.72 PRESSAVG: 1680400 500.338 251.393 -11.6632 251.393 681.416 -5.63318 -3.15377 2.38318 -1166.91 GPRESSAVG: 1680400 492.256 242.718 -21.523 252.996 677.633 -2.66164 -0.110712 -1.69652 -1160.06 ENERGY: 1680400 6445.7659 12296.3321 5006.0648 234.5167 -113853.2167 1540.9282 3.1524 0.0000 35109.4932 -53216.9633 307.6075 -88326.4566 -53030.8380 308.3759 -11916.4531 160.3406 455908.7812 4.9488 3.2778 SMD 1680500 -17.336 -3.96655 -11.9952 0 -0 197.376 PRESSURE: 1680500 -11549 449.431 -498.492 449.431 -11385.4 4.98682 -490.9 9.22832 -13333 GPRESSURE: 1680500 519.597 332.792 -304.857 400.522 572.273 -126.88 -207.088 -145.397 -1215.77 PRESSAVG: 1680500 467.181 165.564 -54.1473 165.564 744.19 28.2946 -44.6182 35.1674 -1184.67 GPRESSAVG: 1680500 469.323 156.131 -42.2878 170.856 739.405 29.5435 -42.4579 33.0532 -1180.28 ENERGY: 1680500 6401.6413 12305.2297 5022.1481 224.3647 -113367.3940 1188.1419 2.4691 0.0000 35015.9402 -53207.4589 306.7879 -88223.3991 -53023.3579 308.0375 -12089.1130 -41.3012 456728.7679 8.8997 9.4811 SMD 1680600 -17.3906 -3.76869 -11.9679 0 -0 187.544 PRESSURE: 1680600 -11543.6 240.859 -315.061 240.859 -11149 -37.5678 -309.35 -38.5619 -13491.7 GPRESSURE: 1680600 564.973 221.445 -238.04 167.07 575.285 15.0093 -290.677 -45.0553 -1374.5 PRESSAVG: 1680600 586.292 164.231 -76.9897 164.231 668.03 -67.9904 -69.6206 -69.4816 -1378.73 GPRESSAVG: 1680600 582.46 173.979 -88.1568 162.908 674.76 -72.1543 -69.3848 -61.7987 -1376.54 ENERGY: 1680600 6427.3083 12147.6047 4984.2206 231.2315 -113354.9270 1107.7741 1.9841 0.0000 35149.7143 -53305.0893 307.9599 -88454.8036 -53120.5941 307.3800 -12061.4164 -78.0820 456109.6000 -41.4704 -39.7743 SMD 1680700 -17.3073 -3.5743 -11.8275 0 -0 138.453 PRESSURE: 1680700 -11421.5 -58.4574 -125.664 -58.4574 -11034.5 -313.501 -117.516 -315.424 -13448.8 GPRESSURE: 1680700 798.662 -57.4635 9.98585 -154.199 923.802 -187.206 -63.9401 -243.813 -1270.03 PRESSAVG: 1680700 554.272 174.686 -69.1553 174.686 794.034 -118.154 -60.3415 -120.494 -1341.03 GPRESSAVG: 1680700 563.5 169.07 -71.2366 175.982 797.222 -114.503 -71.49 -123.84 -1338.71 ENERGY: 1680700 6406.4519 12290.8267 4987.8705 231.2797 -113727.7439 1184.5574 1.3165 0.0000 35331.4127 -53294.0286 309.5519 -88625.4413 -53104.8731 308.9234 -11968.2267 150.8123 455320.5935 2.4262 7.3386 SMD 1680800 -17.3721 -3.88821 -11.7638 0 -0 115.953 PRESSURE: 1680800 -11815.8 335.658 204.534 335.658 -11476.1 307.618 213.527 305.995 -13648.8 GPRESSURE: 1680800 511.24 48.5437 169.4 119.17 545.559 176.727 82.5104 271.927 -1507.34 PRESSAVG: 1680800 617.373 45.1054 30.0081 45.1054 783.056 -112.505 38.5722 -112.889 -1351.74 GPRESSAVG: 1680800 613.752 45.2456 43.7455 44.6821 784.015 -112.869 46.3167 -121.666 -1352.86 ENERGY: 1680800 6417.1731 12268.6025 5036.0923 263.6217 -113330.8377 1063.9816 1.6974 0.0000 35095.4426 -53184.2264 307.4844 -88279.6691 -52993.6079 308.4596 -12313.5795 -150.1803 455857.5542 16.2298 14.9686 SMD 1680900 -17.0159 -4.05785 -11.5752 0 -0 50.1019 PRESSURE: 1680900 -11681.7 68.8204 128.84 68.8204 -11621.1 -455.582 137.333 -462.911 -13193.3 GPRESSURE: 1680900 461.519 -141.527 56.8423 11.9818 562.396 -324.275 115.254 -105.654 -1281.36 PRESSAVG: 1680900 538.498 64.0979 67.7864 64.0979 777.127 -4.79918 74.9745 -7.41465 -1414.22 GPRESSAVG: 1680900 538.107 70.161 67.3695 51.7524 772.281 -2.41352 72.2364 -4.51795 -1409.87 ENERGY: 1680900 6399.9008 12228.4422 4988.4766 243.8287 -113085.3249 1024.3808 1.7569 0.0000 35025.1246 -53173.4143 306.8684 -88198.5388 -52985.0437 308.4840 -12165.3737 -85.8136 456243.9303 -32.8640 -33.1613 SMD 1681000 -16.9306 -3.87342 -11.2206 0 0 -73.4275 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1681000 -12177 -106.847 238.271 -106.847 -11388.9 -146.669 247.318 -152.573 -13487.8 GPRESSURE: 1681000 111.256 -65.5257 116.988 -54.0414 724.277 -111.556 161.526 -53.6406 -1100.21 PRESSAVG: 1681000 609.373 84.3801 143.986 84.3801 730.39 -39.2592 153.6 -44.9342 -1278.59 GPRESSAVG: 1681000 606.649 65.7425 142.021 96.7777 723.442 -41.2602 161.199 -46.0241 -1281.36 TIMING: 1681000 CPU: 9670.4, 0.0228815/step Wall: 9670.4, 0.0228815/step, 35.4536 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1681000 6436.1075 12290.9699 5040.6928 247.2384 -113406.7295 1226.7065 2.7158 0.0000 35089.8792 -53072.4194 307.4357 -88162.2986 -52891.8195 309.3997 -12351.2107 -88.2253 456361.1202 20.3906 16.2431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1681000 WRITING COORDINATES TO DCD FILE AT STEP 1681000 WRITING COORDINATES TO RESTART FILE AT STEP 1681000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1681000 FINISHED WRITING RESTART VELOCITIES SMD 1681100 -16.3839 -4.08543 -11.0665 0 0 -127.329 PRESSURE: 1681100 -11481.2 382.626 90.0783 382.626 -11403.3 -321.538 102.059 -327.375 -13830.8 GPRESSURE: 1681100 842.85 118.074 186.361 160.588 732.705 -184.407 124.487 -118.882 -1273.49 PRESSAVG: 1681100 531.862 100.019 -37.5493 100.019 706.804 -85.5848 -28.5284 -92.1777 -1273.53 GPRESSAVG: 1681100 532.936 100.813 -30.3569 95.8849 709.778 -82.6559 -49.2627 -86.1475 -1273.93 ENERGY: 1681100 6370.2694 12323.0738 4955.9497 259.3460 -113270.4007 1090.6445 2.1311 0.0000 35124.8832 -53144.1031 307.7424 -88268.9862 -52954.0317 308.4444 -12238.4520 100.6892 456215.0931 -11.6206 -10.4039 SMD 1681200 -16.0675 -4.79939 -11.1891 0 0 -85.0855 PRESSURE: 1681200 -11308.8 -35.9723 291.543 -35.9723 -11589.6 -455.49 302.316 -459.133 -13772 GPRESSURE: 1681200 868.919 -223.728 161.959 -167.224 900.717 -212.97 425.022 -182.361 -1149.94 PRESSAVG: 1681200 677.069 71.2334 -3.24939 71.2334 679.486 -36.1993 7.16684 -41.3997 -1221.97 GPRESSAVG: 1681200 679.865 83.7101 -12.6026 69.4369 680.107 -36.5451 30.087 -31.016 -1230.87 ENERGY: 1681200 6343.2363 12194.2431 5002.0913 252.8309 -113614.7051 1351.4155 1.8838 0.0000 35284.7213 -53184.2830 309.1428 -88469.0042 -52994.1661 309.0988 -12223.4681 206.5645 456186.6498 44.8603 43.0336 SMD 1681300 -15.9315 -4.87968 -11.1479 0 0 -99.7364 PRESSURE: 1681300 -11698.4 462.394 1.25589 462.394 -12052.1 -307.486 15.4343 -313.445 -13842.1 GPRESSURE: 1681300 427.866 35.8105 -31.4023 182.129 392.683 -124.13 15.1713 -16.703 -1577.23 PRESSAVG: 1681300 720.231 35.7972 107.805 35.7972 592.071 -122.281 119.292 -127.232 -1291 GPRESSAVG: 1681300 712.378 44.7991 112.59 43.0689 593.96 -122.44 114.774 -132.608 -1287.08 ENERGY: 1681300 6504.1075 12310.9301 4996.7017 236.2714 -113488.3036 1262.5913 2.1111 0.0000 35109.2729 -53066.3177 307.6056 -88175.5906 -52884.0462 308.7771 -12530.8932 -252.2259 456331.6116 7.0995 6.4196 SMD 1681400 -16.1742 -4.8815 -11.1968 0 0 -83.1108 PRESSURE: 1681400 -11558.4 364.22 111.778 364.22 -11434.2 -388.881 126.595 -393.384 -13288.7 GPRESSURE: 1681400 509.786 177.649 120.7 207.162 768.304 -51.8084 146.691 -38.7553 -1237.26 PRESSAVG: 1681400 639.121 75.4587 134.555 75.4587 631.777 -51.2479 150.388 -57.045 -1258.94 GPRESSAVG: 1681400 638.883 59.2402 129.113 73.4182 631.818 -41.9499 147.555 -69.4522 -1250.75 ENERGY: 1681400 6384.9776 12300.8497 4982.8930 250.4822 -113475.0914 1317.7842 2.0363 0.0000 35257.6834 -52978.3850 308.9059 -88236.0684 -52794.4986 309.5169 -12093.7767 13.6118 456649.4727 3.9869 6.6511 SMD 1681500 -16.6396 -4.37808 -11.3982 0 0 -13.4657 PRESSURE: 1681500 -11554.3 97.5845 267.273 97.5845 -11725.8 -331.747 276.621 -340.291 -13614.7 GPRESSURE: 1681500 413.849 273.159 287.452 256.384 451.566 -87.2838 330.249 65.1064 -1465 PRESSAVG: 1681500 532.36 79.5258 85.5559 79.5258 577.898 -79.8828 97.2201 -87.648 -1161.65 GPRESSAVG: 1681500 536.494 99.5052 92.3415 79.6633 584.375 -83.8617 102.842 -75.2186 -1174.97 ENERGY: 1681500 6445.2288 12358.4795 5083.3522 244.3306 -113434.0481 1120.1101 1.5144 0.0000 35208.5887 -52972.4439 308.4758 -88181.0326 -52790.3391 309.3191 -12298.2794 -199.8611 456605.0049 -17.1298 -18.0343 SMD 1681600 -16.7963 -3.83935 -11.4189 0 0 -6.64594 PRESSURE: 1681600 -11486.9 200.657 143.089 200.657 -11451.2 -219.11 156.745 -231.755 -13269.4 GPRESSURE: 1681600 818.172 16.9063 168.709 110.415 523.714 -154.829 -49.2455 -117.853 -793.416 PRESSAVG: 1681600 675.69 51.7045 3.25195 51.7045 639.102 -77.7614 15.9531 -88.0556 -1309.16 GPRESSAVG: 1681600 675.514 48.1223 -2.56201 51.9186 633.355 -88.6654 16.0914 -95.8992 -1303.39 ENERGY: 1681600 6338.9466 12291.0930 5013.0832 245.9152 -113643.6925 1330.8398 2.2309 0.0000 35397.1614 -53024.4222 310.1279 -88421.5836 -52838.1019 309.2788 -12069.1644 182.8233 455576.8889 1.8765 1.8270 SMD 1681700 -16.5652 -4.33149 -11.9172 0 -0 166.123 PRESSURE: 1681700 -11405.9 -128.122 -20.6815 -128.122 -11386.5 -277.721 -15.569 -280.702 -13859.1 GPRESSURE: 1681700 912.174 -6.57315 22.999 -74.4272 678.563 -169.124 5.11853 99.5132 -1489.53 PRESSAVG: 1681700 562.225 165.153 3.98663 165.153 613.121 1.26908 12.4129 -5.79588 -1222.43 GPRESSAVG: 1681700 563.526 153.92 3.61011 165.941 615.397 10.6496 15.0215 -7.31748 -1228.85 ENERGY: 1681700 6497.2779 12346.1411 5026.9424 242.0558 -113911.3296 1544.8043 1.4223 0.0000 35206.5598 -53046.1261 308.4580 -88252.6859 -52860.5192 309.9244 -12217.1603 33.7359 454843.2714 -15.6945 -16.6408 SMD 1681800 -16.6424 -4.31381 -11.9308 0 -0 170.513 PRESSURE: 1681800 -11537.6 -309.162 541.635 -309.162 -11684.8 -450.531 550.082 -454.832 -13372.4 GPRESSURE: 1681800 514.009 -98.0049 281.948 -93.3188 459.248 -182.594 245.99 -57.3868 -1165.4 PRESSAVG: 1681800 672.298 126.998 100.608 126.998 633.495 -61.3155 106.281 -61.4999 -1276.78 GPRESSAVG: 1681800 664.885 136.722 92.0649 123.457 627.801 -64.5707 94.0879 -60.2577 -1271.2 ENERGY: 1681800 6441.2406 12278.3803 5014.9147 256.4344 -113671.9253 1226.3097 2.3667 0.0000 35451.6207 -53000.6582 310.6051 -88452.2789 -52817.6791 310.2839 -12198.2675 -64.0486 455192.6319 9.6700 7.1634 SMD 1681900 -17.2567 -3.92821 -11.5547 0 -0 39.5028 PRESSURE: 1681900 -11134.2 502.978 201.64 502.978 -11842.5 188.015 210.18 174.57 -13545 GPRESSURE: 1681900 719.815 371.161 -37.904 366.503 392.593 91.8804 36.79 167.619 -1337.28 PRESSAVG: 1681900 735.286 153.07 163.104 153.07 525.123 -22.4109 170.4 -31.8604 -1258 GPRESSAVG: 1681900 738.663 142.12 170.913 148.105 533.311 -23.2419 167.33 -25.3408 -1254.55 ENERGY: 1681900 6405.3862 12437.0864 4998.7071 246.0807 -113593.7956 1242.9189 1.9776 0.0000 35253.8978 -53007.7409 308.8727 -88261.6387 -52821.4265 309.7662 -12173.8992 -74.9585 454718.5517 0.8028 5.8095 SMD 1682000 -16.8117 -4.07354 -11.3905 0 0 -17.8983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1682000 -11613.2 3.17772 418.435 3.17772 -11583.8 326.457 431.688 324.616 -13486 GPRESSURE: 1682000 823.248 -74.0512 74.3583 131.1 786.584 439.533 -31.6265 409.657 -916.701 PRESSAVG: 1682000 586.397 169.795 115.155 169.795 612.88 -20.1895 127.182 -29.1804 -1266.47 GPRESSAVG: 1682000 587.683 174.151 117.183 170.948 627.312 -28.5269 140.188 -33.2158 -1266.32 TIMING: 1682000 CPU: 9693.22, 0.0228244/step Wall: 9693.22, 0.0228244/step, 35.3588 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1682000 6506.2047 12121.3898 4998.8954 236.1390 -113578.0544 1311.0375 1.9121 0.0000 35358.9728 -53043.5031 309.7933 -88402.4759 -52862.7736 310.8259 -12227.6561 231.0436 453215.2529 -22.3986 -17.1070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1682000 WRITING COORDINATES TO DCD FILE AT STEP 1682000 WRITING COORDINATES TO RESTART FILE AT STEP 1682000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1682000 FINISHED WRITING RESTART VELOCITIES SMD 1682100 -16.8635 -4.1162 -11.0441 0 0 -138.568 PRESSURE: 1682100 -11857.7 146.635 396.852 146.635 -11985.9 20.3888 405.78 19.13 -13443.6 GPRESSURE: 1682100 302.252 175.17 101.747 192.792 493.394 282.126 32.8686 179.097 -1315.78 PRESSAVG: 1682100 699.221 25.9951 158.289 25.9951 510.096 49.8556 168.518 48.0651 -1232.4 GPRESSAVG: 1682100 695.246 22.9504 155 33.7206 500.075 62.0089 164.864 46.6976 -1238.43 ENERGY: 1682100 6526.9518 12239.6256 5019.5893 246.5146 -113460.5251 1172.0428 2.5635 0.0000 35219.5203 -53033.7173 308.5715 -88253.2376 -52852.2122 309.6437 -12429.0720 -173.3792 454474.4776 -7.6943 -14.3698 SMD 1682200 -17.1541 -4.13776 -11.2668 0 0 -61.5682 PRESSURE: 1682200 -11802.4 247.202 398.544 247.202 -11816.1 62.2144 406.437 57.9365 -13720.6 GPRESSURE: 1682200 366.448 246.65 252.161 366.262 527.043 -171.878 82.1448 -16.2446 -1779.33 PRESSAVG: 1682200 601.124 144.766 90.6014 144.766 582.455 87.2108 97.4688 81.737 -1256.15 GPRESSAVG: 1682200 607.019 142.457 97.8022 145.814 580.706 82.145 96.3788 79.5023 -1255.48 ENERGY: 1682200 6383.1541 12352.7152 5033.5405 241.0505 -113536.9841 1099.8075 3.0868 0.0000 35439.0977 -52984.5318 310.4953 -88423.6295 -52795.8924 309.6904 -12446.3779 -295.2810 454618.9579 -24.1901 -22.5856 SMD 1682300 -16.7102 -3.75215 -11.4479 0 -0 1.02465 PRESSURE: 1682300 -11697.3 204.944 389.197 204.944 -12048.1 4.51973 392.485 0.0482375 -12930.8 GPRESSURE: 1682300 344.006 90.5357 185.574 108.046 381.931 1.24433 42.5974 31.3761 -864.477 PRESSAVG: 1682300 630.662 152.077 62.1447 152.077 647.27 45.4084 67.3703 42.718 -1259.72 GPRESSAVG: 1682300 631.891 148.267 56.0999 144.9 640.535 41.4835 67.8314 51.4944 -1259.88 ENERGY: 1682300 6366.8489 12427.7223 5051.2708 246.5574 -113479.9048 1117.8418 2.7883 0.0000 35239.1578 -53027.7176 308.7436 -88266.8754 -52843.9146 310.2953 -12225.3771 -46.1799 453599.8179 6.0694 4.1819 SMD 1682400 -16.5508 -4.3859 -11.5993 0 -0 53.2655 PRESSURE: 1682400 -11201.7 256.34 -59.7648 256.34 -12067 -136.4 -56.127 -138.567 -13000.6 GPRESSURE: 1682400 897.054 120.863 -76.0197 -36.4296 282.357 158.5 6.02868 -176.506 -855.325 PRESSAVG: 1682400 697.434 163.37 119.847 163.37 558.12 24.6845 123.275 21.7301 -1262.12 GPRESSAVG: 1682400 701.491 157.18 121.933 165.6 558.953 30.3102 116.873 21.9273 -1259.12 ENERGY: 1682400 6345.1705 12219.5000 5041.6312 231.8408 -113291.6536 990.6286 2.2193 0.0000 35442.2776 -53018.3857 310.5232 -88460.6633 -52834.9124 310.2525 -12089.7721 108.0288 454782.1809 -2.1883 0.4404 SMD 1682500 -16.4934 -5.41679 -11.9886 0 -0 188.153 PRESSURE: 1682500 -11679.2 53.7566 287.129 53.7566 -11661.3 -201.89 290.556 -197.657 -13265.2 GPRESSURE: 1682500 770.814 91.5393 207.123 -32.9134 687.964 -44.1208 77.6648 39.8737 -1010.02 PRESSAVG: 1682500 723.619 187.031 159.356 187.031 568.155 11.5227 163.982 13.8092 -1210.94 GPRESSAVG: 1682500 719.989 209.388 155.357 191.462 567.21 13.4495 161.652 13.6046 -1206.09 ENERGY: 1682500 6473.0253 12247.2223 5017.0335 254.2954 -113537.8785 1151.8656 1.9656 0.0000 35500.2349 -52892.2361 311.0310 -88392.4710 -52707.1104 310.2950 -12201.8933 149.5874 453776.8300 26.9463 27.0362 SMD 1682600 -16.5933 -5.0412 -11.539 0 -0 31.6043 PRESSURE: 1682600 -11745.8 114.379 59.3667 114.379 -11624.7 -359.358 72.2876 -347.296 -13361.3 GPRESSURE: 1682600 495.1 -76.2668 -78.7628 23.7842 412.837 -113.444 72.339 -259.564 -1312.23 PRESSAVG: 1682600 694.53 52.9377 81.5091 52.9377 557.08 9.97872 88.9571 14.9903 -1233.76 GPRESSAVG: 1682600 698.295 42.0814 82.624 58.8321 563.687 16.1314 87.5004 22.7341 -1248.36 ENERGY: 1682600 6386.6188 12320.6936 5065.1625 239.6006 -113019.6030 741.5019 2.3659 0.0000 35367.7025 -52895.9571 309.8698 -88263.6596 -52713.7401 310.9290 -12243.9382 -134.7630 455474.1797 5.9514 4.5410 SMD 1682700 -16.7552 -4.39322 -11.206 0 0 -84.433 PRESSURE: 1682700 -11870.7 -29.7658 -86.8784 -29.7658 -11743.9 -36.5812 -71.5394 -19.1179 -14332.3 GPRESSURE: 1682700 384.488 -20.8966 -217.69 125.043 413.022 -4.82593 -167.96 26.529 -1819.51 PRESSAVG: 1682700 797.889 -61.482 72.6884 -61.482 587.916 17.5399 88.0894 32.3537 -1391.15 GPRESSAVG: 1682700 792.577 -59.5785 73.8466 -68.0638 593.857 21.2468 92.6186 11.8264 -1387.67 ENERGY: 1682700 6484.6446 12345.1798 5005.2820 242.1222 -113501.1864 1156.0824 3.4632 0.0000 35352.5894 -52911.8228 309.7374 -88264.4123 -52731.8667 310.9278 -12648.9555 -340.6672 455039.5145 -1.7802 -0.4124 SMD 1682800 -16.8232 -4.1577 -11.3765 0 0 -25.5351 PRESSURE: 1682800 -11432.3 -130.306 -15.4096 -130.306 -11314.4 -256.044 -11.7435 -246.606 -13348.2 GPRESSURE: 1682800 956.242 -61.2622 -91.6516 -151.776 1074.32 -24.6599 -93.4439 -85.4916 -1008.1 PRESSAVG: 1682800 699.151 -20.1713 -20.8425 -20.1713 716.793 5.23286 -11.4628 20.7444 -1421.27 GPRESSAVG: 1682800 701.032 -31.1837 -22.3899 -18.6575 709.216 -9.20007 -7.06419 28.5192 -1412.75 ENERGY: 1682800 6359.1693 12377.7777 5059.7928 244.1246 -113710.1871 1297.0012 1.2712 0.0000 35415.7584 -52955.2919 310.2908 -88371.0503 -52766.9975 310.1624 -12031.6519 340.8227 454684.3689 -1.7768 -0.8350 SMD 1682900 -17.1792 -4.07659 -11.8699 0 -0 145.533 PRESSURE: 1682900 -11442.7 -29.2277 56.3022 -29.2277 -11884 -57.8328 56.2865 -50.0326 -13580 GPRESSURE: 1682900 788.885 32.5923 -24.0547 -165.584 335.765 2.58815 106.041 22.3725 -1408.19 PRESSAVG: 1682900 715.457 -53.7107 123.316 -53.7107 642.512 40.7416 127.27 51.5491 -1280.97 GPRESSAVG: 1682900 712.358 -36.4774 128.418 -56.6328 646.809 45.6984 135.134 58.1291 -1292.44 ENERGY: 1682900 6388.1268 12210.5588 5095.9389 244.9321 -113375.1394 1257.3499 1.1029 0.0000 35180.1052 -52997.0248 308.2262 -88177.1299 -52802.3527 310.2461 -12302.2276 -94.5125 454344.9293 25.6666 22.2435 SMD 1683000 -17.0928 -4.03257 -11.6346 0 -0 63.4346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1683000 -12106.3 -9.9171 -231.091 -9.9171 -11585.4 -14.3776 -232.16 -5.65826 -13711.2 GPRESSURE: 1683000 371.63 -85.4366 -232.573 19.5262 551.968 -56.5893 -145.152 20.7397 -1509.36 PRESSAVG: 1683000 679.96 -48.2859 11.0563 -48.2859 659.371 -59.3431 9.67007 -54.4679 -1308.23 GPRESSAVG: 1683000 681.134 -58.5343 9.29646 -58.1186 652.998 -68.3639 4.24215 -53.0573 -1300.23 TIMING: 1683000 CPU: 9716.11, 0.0228908/step Wall: 9716.11, 0.0228908/step, 35.4554 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1683000 6400.8074 12269.1612 5095.1158 241.0073 -113630.9328 1169.7544 2.5422 0.0000 35395.3797 -53057.1648 310.1123 -88452.5444 -52875.2772 309.6178 -12467.6690 -195.2548 455391.4274 10.3667 11.2992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1683000 WRITING COORDINATES TO DCD FILE AT STEP 1683000 WRITING COORDINATES TO RESTART FILE AT STEP 1683000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1683000 FINISHED WRITING RESTART VELOCITIES SMD 1683100 -16.9846 -3.79342 -11.8266 0 -0 129.797 PRESSURE: 1683100 -12016.8 -208.869 -209.385 -208.869 -11591.6 -178.996 -207.021 -179.56 -13483.3 GPRESSURE: 1683100 187.06 -104.058 51.475 -161.605 425.563 -260.862 -58.7253 -187.958 -1546.76 PRESSAVG: 1683100 695.487 -17.8323 -76.2736 -17.8323 690.339 -24.6853 -76.3945 -20.1469 -1334 GPRESSAVG: 1683100 696.531 -18.6616 -80.2646 -3.57239 678.004 -17.6755 -73.1327 -19.6693 -1335.91 ENERGY: 1683100 6419.1196 12372.3711 5076.7109 242.0185 -113489.4665 1150.7529 3.6608 0.0000 35183.3305 -53041.5022 308.2545 -88224.8327 -52851.3638 309.8853 -12363.9097 -311.3779 454962.5347 17.2756 12.8738 SMD 1683200 -17.6248 -3.78459 -11.5032 0 -0 17.0934 PRESSURE: 1683200 -11133.2 -317.314 -253.265 -317.314 -11637.4 -23.5077 -247.083 -33.8377 -12961 GPRESSURE: 1683200 800.483 -348.414 -288.224 -385.14 760.764 17.6225 -107.26 20.9649 -855.478 PRESSAVG: 1683200 768.798 -85.318 10.3869 -85.318 479.933 108.413 15.1565 101.045 -1271.47 GPRESSAVG: 1683200 769.081 -79.5998 15.2356 -88.1698 492.704 107.06 11.4456 86.9418 -1277.3 ENERGY: 1683200 6294.5984 12196.2253 5079.6420 259.6434 -113647.9957 1266.6988 4.0476 0.0000 35412.7500 -53134.3902 310.2645 -88547.1401 -52941.3348 309.5600 -11910.5447 235.2561 454236.1673 -7.5800 -5.1719 LDB: ============= START OF LOAD BALANCING ============== 9728.29 LDB: ============== END OF LOAD BALANCING =============== 9728.3 SMD 1683300 -17.5706 -3.3589 -11.6099 0 -0 53.8229 PRESSURE: 1683300 -11161.4 -356.915 -253.76 -356.915 -11073.1 232.017 -247.363 228.405 -13606.8 GPRESSURE: 1683300 816.24 -305.582 -185.269 -340.777 613.053 339.331 -244.327 259.989 -1227.91 PRESSAVG: 1683300 694.121 -173.331 -54.6184 -173.331 583.002 -19.7142 -47.193 -27.1526 -1240.23 GPRESSAVG: 1683300 692.209 -181.101 -62.8512 -184.233 593.738 -17.8971 -40.4078 -22.7753 -1239.51 ENERGY: 1683300 6467.6187 12135.7896 5052.1225 255.9238 -113520.8769 1276.2999 3.2510 0.0000 35187.1298 -53142.7415 308.2877 -88329.8713 -52965.0640 309.6117 -11947.0652 67.1271 454268.9880 12.2985 15.4799 LDB: ============= START OF LOAD BALANCING ============== 9730.61 LDB: TIME 9730.61 LOAD: AVG 1.51321 MAX 1.5716 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23103 LDB: TIME 9730.61 LOAD: AVG 1.51321 MAX 1.5716 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23103 LDB: ============== END OF LOAD BALANCING =============== 9730.61 SMD 1683400 -16.9379 -3.59629 -11.5817 0 -0 43.6792 PRESSURE: 1683400 -10716.8 135.177 19.7713 135.177 -11007.9 338.432 32.4957 333.349 -13267.1 GPRESSURE: 1683400 1391.21 73.5687 -46.2664 -21.6453 1281.52 231.531 -43.9161 222.671 -850.697 PRESSAVG: 1683400 701.976 -87.82 5.6332 -87.82 566.99 87.0453 14.3135 85.6246 -1327.92 GPRESSAVG: 1683400 704.87 -91.456 5.0595 -72.1461 557.731 77.1538 5.94588 95.8442 -1318.15 ENERGY: 1683400 6300.4460 12201.1423 4986.3936 256.7952 -113842.7810 1473.7995 2.8508 0.0000 35484.9640 -53136.3896 310.8972 -88621.3536 -52949.6436 309.5533 -11663.9247 607.3461 453857.3613 -19.6512 -18.5175 SMD 1683500 -16.7501 -4.03096 -11.7799 0 -0 112.184 PRESSURE: 1683500 -11311.7 -399.18 -72.9194 -399.18 -12156.8 222.237 -61.1507 215.168 -13093.2 GPRESSURE: 1683500 975.709 -185.832 -184.394 -237.466 448.713 284.376 -71.4294 187.28 -1068.52 PRESSAVG: 1683500 770.615 -37.1712 8.92429 -37.1712 412.135 -22.4907 21.1827 -28.6772 -1196.86 GPRESSAVG: 1683500 774.175 -28.8944 4.92548 -45.5592 414.486 -7.45198 29.373 -35.7541 -1201.11 ENERGY: 1683500 6379.9979 12373.1867 5054.2968 260.0731 -113754.4915 1390.1772 1.8907 0.0000 35233.4622 -53061.4070 308.6937 -88294.8692 -52877.1062 309.8526 -12187.2251 118.6352 454804.7856 -4.7048 -4.1499 SMD 1683600 -17.0676 -4.08054 -11.8851 0 -0 148.362 PRESSURE: 1683600 -11356.7 -509.173 216.948 -509.173 -12360.4 578.184 226.557 571.884 -13015 GPRESSURE: 1683600 749.636 -247.257 143.359 -260.919 2.29771 383.837 -72.1621 295.062 -1163.01 PRESSAVG: 1683600 690.824 -113.456 28.9802 -113.456 438.705 78.1146 38.8832 70.2135 -1078.89 GPRESSAVG: 1683600 693.787 -105.323 41.9329 -111.025 437.61 64.9827 29.6616 73.2259 -1079.98 ENERGY: 1683600 6500.5735 12186.9574 5045.9118 246.2659 -113519.5526 1229.6126 1.9173 0.0000 35185.3291 -53122.9850 308.2720 -88308.3141 -52942.2764 309.4287 -12244.0192 -137.0238 454594.2552 16.8813 17.1386 SMD 1683700 -17.4079 -3.71146 -11.7806 0 -0 111.705 PRESSURE: 1683700 -11380.4 309.829 397.294 309.829 -11865.9 -212.298 405.135 -224.108 -13182.8 GPRESSURE: 1683700 859.327 172.44 330.288 230.731 508.442 -131.615 205.536 6.41285 -951.671 PRESSAVG: 1683700 728.463 -77.175 163.175 -77.175 425.047 22.7654 170.463 15.8751 -1050.73 GPRESSAVG: 1683700 716.604 -79.1921 160.502 -84.4633 428.384 24.2206 173.744 6.51151 -1054.08 ENERGY: 1683700 6395.8892 12311.0037 5037.9369 281.4634 -113675.3271 1209.4597 1.8249 0.0000 35321.2274 -53116.5218 309.4626 -88437.7492 -52925.3177 310.0147 -12143.0377 138.6993 453495.2831 34.2584 30.3037 SMD 1683800 -17.3878 -3.27636 -11.5974 0 -0 47.7343 PRESSURE: 1683800 -11170.9 -69.0526 165.485 -69.0526 -12233.7 -76.4942 180.238 -88.4898 -13404.7 GPRESSURE: 1683800 901.103 78.8241 -121.887 -26.2792 -37.1627 38.4262 -46.2471 -3.09981 -1247.74 PRESSAVG: 1683800 697.444 -0.495699 82.1124 -0.495699 489.285 -48.1247 93.0013 -63.7921 -1241.34 GPRESSAVG: 1683800 697.894 -2.82356 77.4674 -4.96646 476.097 -38.8003 93.2231 -54.604 -1232.03 ENERGY: 1683800 6409.2802 12261.2837 5091.1820 284.1330 -113370.1777 1097.0999 3.6737 0.0000 35090.4452 -53133.0799 307.4407 -88223.5252 -52949.2536 309.0703 -12269.7904 -127.9329 455244.4784 -18.2047 -19.3448 SMD 1683900 -16.9437 -3.88387 -11.5895 0 -0 44.6267 PRESSURE: 1683900 -11414 -470.144 300.079 -470.144 -11877.1 3.79364 317.718 -3.77756 -13455 GPRESSURE: 1683900 638.255 -309.737 231.409 -340.052 121.346 55.6481 278.347 70.136 -1322.65 PRESSAVG: 1683900 732.369 69.0278 28.0228 69.0278 432.48 -64.8744 45.0516 -75.0295 -1243.86 GPRESSAVG: 1683900 735.811 50.2387 29.4018 88.1563 435.028 -65.8703 35.0043 -88.1556 -1247.73 ENERGY: 1683900 6287.7589 12358.0861 5062.3794 268.9854 -113565.6766 1056.5973 4.1543 0.0000 35387.5984 -53140.1169 310.0441 -88527.7153 -52947.7526 309.6071 -12248.6889 -187.6824 454849.2860 -26.3363 -25.6312 SMD 1684000 -16.1463 -4.46847 -11.8116 0 -0 121.442 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1684000 -11415.3 -17.334 -95.8226 -17.334 -11516.1 -26.9781 -73.0457 -30.4604 -13856.8 GPRESSURE: 1684000 816.189 -55.6227 -16.7977 -46.6959 691.778 -49.9653 5.47515 48.8079 -1282.95 PRESSAVG: 1684000 759.215 -9.17446 115.957 -9.17446 513.521 29.0473 136.442 23.784 -1210.19 GPRESSAVG: 1684000 761.238 7.37045 120.04 -24.392 516.073 29.2989 150.197 33.7301 -1213.72 TIMING: 1684000 CPU: 9739.06, 0.0229523/step Wall: 9739.06, 0.0229523/step, 35.5442 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1684000 6402.8713 12297.3301 4966.4642 247.8453 -113680.5604 1253.1499 4.2468 0.0000 35303.1172 -53205.5354 309.3040 -88508.6526 -53011.9373 310.2921 -12262.7123 75.0072 454109.1786 20.8480 21.1980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1684000 WRITING COORDINATES TO DCD FILE AT STEP 1684000 WRITING COORDINATES TO RESTART FILE AT STEP 1684000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1684000 FINISHED WRITING RESTART VELOCITIES SMD 1684100 -16.6299 -4.66611 -12.1579 0 -0 241.401 PRESSURE: 1684100 -12195.1 444.883 -46.8371 444.883 -12097.5 278.616 -19.2938 278.935 -13602.1 GPRESSURE: 1684100 256.139 202.521 97.6896 313.804 237.717 150.977 -31.8171 130.774 -1371.9 PRESSAVG: 1684100 713.974 27.6644 74.2352 27.6644 544.42 21.042 100.474 16.4316 -1197.98 GPRESSAVG: 1684100 712.195 23.0117 73.5895 28.4009 548.925 13.5429 106.015 27.0372 -1191.05 ENERGY: 1684100 6460.6584 12206.9054 5016.7936 240.3284 -113442.0903 1013.1981 6.1442 0.0000 35394.0434 -53104.0187 310.1006 -88498.0621 -52915.1987 310.3116 -12631.5693 -292.6820 454387.0732 20.1368 23.3572 SMD 1684200 -17.1908 -4.75477 -11.8504 0 -0 134.236 PRESSURE: 1684200 -11160.3 262.207 -10.5867 262.207 -11509.5 148.271 12.1878 142.121 -13138 GPRESSURE: 1684200 968.063 201.27 -73.1399 115.297 637.215 -42.8135 161.193 -130.813 -986.803 PRESSAVG: 1684200 664.086 100.591 114.877 100.591 519.714 75.0091 140.777 74.8753 -1350.1 GPRESSAVG: 1684200 662.973 106.905 106.317 102.281 517.432 75.8004 140.134 67.218 -1352.25 ENERGY: 1684200 6472.9213 12350.8778 5018.6520 251.6191 -113754.2274 1345.6858 4.8673 0.0000 35302.1332 -53007.4710 309.2953 -88309.6042 -52831.9354 310.3949 -11935.9232 206.1584 452865.6083 -55.4330 -57.2820 SMD 1684300 -16.6948 -4.39186 -12.0777 0 -0 212.86 PRESSURE: 1684300 -11940.8 94.3823 438.276 94.3823 -11627.9 289.893 453.548 283.256 -13349.9 GPRESSURE: 1684300 296.527 27.2524 457.234 104.538 793.392 -104.148 447.995 66.0039 -1208.1 PRESSAVG: 1684300 671.444 42.2909 128.67 42.2909 680.721 -54.2745 148.458 -63.4264 -1339.83 GPRESSAVG: 1684300 680.87 33.6363 137.687 48.0133 684.299 -54.2948 145.908 -57.4426 -1342.51 ENERGY: 1684300 6333.4004 12370.8832 5018.7466 220.5847 -113538.0972 1119.2633 4.1777 0.0000 35459.1268 -53011.9145 310.6708 -88471.0413 -52821.3856 310.3143 -12306.2086 -39.3946 454238.1684 4.1132 7.5516 SMD 1684400 -16.2757 -4.08463 -11.7673 0 -0 104.665 PRESSURE: 1684400 -11496.5 -202.318 159.602 -202.318 -11439.6 321.899 174.543 327.848 -13386.7 GPRESSURE: 1684400 846.865 -99.639 102.728 -130.135 747.215 196.701 175.512 207.131 -1174.24 PRESSAVG: 1684400 729.266 34.8074 151.021 34.8074 643.163 42.9617 166.91 45.1786 -1357.53 GPRESSAVG: 1684400 721.055 41.7126 153.531 35.0211 642.895 51.4061 152.357 41.6603 -1352.84 ENERGY: 1684400 6257.4309 12324.8372 4978.0981 229.5284 -113439.9140 1280.3633 3.1735 0.0000 35437.1649 -52929.3177 310.4784 -88366.4827 -52734.7621 310.7964 -12107.5769 139.9466 455009.4344 4.9669 3.7044 SMD 1684500 -16.3912 -3.87357 -11.4787 0 -0 4.06628 PRESSURE: 1684500 -11062.5 -222.342 61.2347 -222.342 -11296.1 178.5 71.1069 188.946 -13603.9 GPRESSURE: 1684500 1074.04 -35.8783 82.654 87.5788 653.085 53.6113 150.361 -120.685 -1323.52 PRESSAVG: 1684500 685.106 32.1095 109.089 32.1095 664.198 44.1254 123.694 52.2864 -1316.05 GPRESSAVG: 1684500 684.554 34.1048 110.92 28.2988 662.563 37.8485 129.213 59.1197 -1317.45 ENERGY: 1684500 6300.0328 12392.9970 5050.6200 244.0817 -113636.6354 1377.1975 4.2175 0.0000 35393.5122 -52873.9768 310.0959 -88267.4890 -52683.1180 309.8921 -11987.4981 134.5359 454638.5868 11.0858 9.8885 SMD 1684600 -16.8447 -3.91621 -11.6032 0 -0 46.9822 PRESSURE: 1684600 -11830.2 -105.007 1.7363 -105.007 -11653.6 -56.792 8.36957 -55.0524 -13690.6 GPRESSURE: 1684600 483.325 38.5796 117.797 -12.7057 576.982 -27.2481 95.3947 95.0813 -1372.03 PRESSAVG: 1684600 705.487 -22.3901 81.1757 -22.3901 651.83 95.9173 88.1513 103.138 -1302.65 GPRESSAVG: 1684600 710.261 -22.5446 75.3686 -19.5941 651.39 95.7558 97.0381 97.3612 -1302.17 ENERGY: 1684600 6354.4524 12199.2062 5019.2459 249.0237 -113472.5104 1365.6614 2.8255 0.0000 35434.2732 -52847.8221 310.4531 -88282.0953 -52660.3579 309.9183 -12391.4740 -103.9095 455092.9537 18.2206 19.8277 SMD 1684700 -16.782 -4.29489 -11.8741 0 -0 140.726 PRESSURE: 1684700 -11609.9 -320.054 414.69 -320.054 -11760 -40.3434 415.632 -46.2946 -12542.9 GPRESSURE: 1684700 889.166 132.31 232.681 -134.032 734.3 -172.13 187.186 65.2135 -489.596 PRESSAVG: 1684700 586.073 6.82172 147.996 6.82172 523.795 24.7586 154.125 18.2986 -1067.94 GPRESSAVG: 1684700 578.54 1.43528 144.312 0.22495 528.269 25.9475 150.94 9.45165 -1073.47 ENERGY: 1684700 6259.1004 12450.8263 4953.8150 254.5978 -113496.3900 1372.9714 1.2093 0.0000 35295.5122 -52908.3576 309.2373 -88203.8698 -52725.9688 310.4944 -11970.9558 377.9568 455409.8311 13.9752 11.1116 SMD 1684800 -16.4443 -4.46906 -11.6197 0 -0 52.0046 PRESSURE: 1684800 -12050.9 -269.322 231.898 -269.322 -12502.4 162.483 234.829 166.305 -13491.1 GPRESSURE: 1684800 297.186 -267.382 -15.9264 66.0282 -78.9816 151.881 85.2736 113.576 -1548.46 PRESSAVG: 1684800 668.45 -130.692 54.7388 -130.692 527.664 82.1522 56.6056 80.442 -1182.43 GPRESSAVG: 1684800 663.422 -126.134 52.7514 -122.883 523.921 82.004 54.3645 80.6537 -1178.63 ENERGY: 1684800 6309.4917 12426.5982 5038.1453 256.8593 -113253.5911 973.2962 1.9858 0.0000 35359.5215 -52887.6932 309.7981 -88247.2148 -52700.9428 310.1189 -12681.4706 -443.4179 456453.7120 4.5609 2.9036 SMD 1684900 -16.5435 -4.05722 -11.4489 0 0 -7.67036 PRESSURE: 1684900 -11842.4 -6.24052 376.404 -6.24052 -11276.7 101.579 379.131 106.662 -13394.7 GPRESSURE: 1684900 408.34 -101.131 227.545 -48.2303 713.776 12.8346 312.102 80.0546 -1231.16 PRESSAVG: 1684900 601.077 -107.116 23.6082 -107.116 544.887 -2.55287 25.0364 4.50885 -1088.5 GPRESSAVG: 1684900 610.53 -114.316 23.7925 -101.875 548.498 7.76324 43.4456 9.38739 -1091.34 ENERGY: 1684900 6333.2942 12328.2932 5055.7582 247.9678 -113451.0962 1181.8377 3.4671 0.0000 35482.2779 -52818.2001 310.8737 -88300.4780 -52628.0228 310.9807 -12171.2748 -36.3467 455031.6262 19.1556 22.5626 SMD 1685000 -16.9621 -3.49556 -11.4259 0 0 -16.0079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1685000 -11482.7 -35.9501 93.4141 -35.9501 -11170.4 30.3699 101.25 30.2459 -13150.2 GPRESSURE: 1685000 485.566 -81.2109 177.256 -257.697 955.446 103.81 77.486 90.3451 -1122.43 PRESSAVG: 1685000 524.815 -9.47621 147.613 -9.47621 704.643 -26.2749 155.236 -26.3403 -1089.23 GPRESSAVG: 1685000 527.389 -12.8231 150.611 -20.9284 700.948 -36.9882 135.496 -28.5516 -1084.81 TIMING: 1685000 CPU: 9761.94, 0.0228773/step Wall: 9761.94, 0.0228773/step, 35.4216 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1685000 6338.4362 12280.2002 5091.7478 254.1911 -113237.0384 1023.8636 3.7700 0.0000 35462.3417 -52782.4878 310.6990 -88244.8295 -52588.2801 310.5795 -11934.4053 106.1953 454453.3984 46.7412 47.8421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1685000 WRITING COORDINATES TO DCD FILE AT STEP 1685000 WRITING COORDINATES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART VELOCITIES SMD 1685100 -17.168 -3.23097 -11.5337 0 -0 21.0828 PRESSURE: 1685100 -11706.8 328.578 -185.079 328.578 -11307.3 -137.846 -181.073 -137.219 -13129.7 GPRESSURE: 1685100 507.721 172.677 -222.483 -42.8985 851 -45.4038 -124.766 8.79408 -1029.74 PRESSAVG: 1685100 496.429 36.8757 144.152 36.8757 645.965 54.9111 148.56 54.5509 -1158.24 GPRESSAVG: 1685100 498.088 39.2911 143.334 48.54 640.343 62.498 151.477 60.9868 -1161.09 ENERGY: 1685100 6400.5276 12277.1858 5078.2630 266.4976 -113463.1870 1214.3747 2.8756 0.0000 35370.8400 -52852.6227 309.8973 -88223.4627 -52661.8037 310.5522 -12047.9441 109.6590 454607.7299 -5.2813 -7.5542 SMD 1685200 -17.1964 -3.75149 -11.6646 0 -0 66.216 PRESSURE: 1685200 -11231.1 186.745 201.076 186.745 -11139.8 -32.0451 197.389 -22.7716 -13109.5 GPRESSURE: 1685200 918.259 49.2922 57.6564 109.545 1202.39 64.2063 66.3097 160.146 -931.829 PRESSAVG: 1685200 540.728 85.6323 136.167 85.6323 593.389 -126.523 137.483 -122.722 -1199.72 GPRESSAVG: 1685200 545.637 98.8881 136.873 73.3635 601.797 -124.504 141.087 -130.592 -1203.94 ENERGY: 1685200 6445.5101 12357.3384 5039.0518 240.2984 -113580.5800 1333.8106 2.1376 0.0000 35259.4256 -52903.0076 308.9212 -88162.4332 -52715.6732 309.7349 -11826.7793 396.2724 455357.3876 -21.8663 -18.8342 SMD 1685300 -17.2916 -3.88787 -11.8477 0 -0 129.466 PRESSURE: 1685300 -11316.9 -138.255 -187.742 -138.255 -11318.6 103.737 -198.687 115.491 -13573.6 GPRESSURE: 1685300 894.003 179.678 -50.1403 -43.3222 914.069 188.514 -91.6629 215.447 -1252.11 PRESSAVG: 1685300 681.624 108.352 -12.0883 108.352 540.979 -3.74835 -17.9369 8.58617 -1142.13 GPRESSAVG: 1685300 674.086 98.599 -14.9131 110.612 541.445 -4.98169 -12.9142 2.26132 -1140.7 ENERGY: 1685300 6498.0419 12234.6683 5011.9555 268.9823 -113338.3951 1169.5137 3.6108 0.0000 35183.7380 -52967.8846 308.2580 -88151.6226 -52794.9891 309.3015 -12069.6899 185.3190 455757.1672 26.8225 24.9454 SMD 1685400 -17.6375 -3.88208 -11.8422 0 -0 127.211 PRESSURE: 1685400 -11650.3 -508.036 -243.873 -508.036 -11954 -297.499 -249.646 -294.038 -13516.2 GPRESSURE: 1685400 512.963 -76.5614 -198.255 -328.134 439.216 -151.542 -125.076 -164.69 -1464.68 PRESSAVG: 1685400 660.405 12.5816 -74.8632 12.5816 521.496 -40.0283 -82.7982 -31.92 -1177.53 GPRESSAVG: 1685400 661.913 28.546 -68.0889 8.84676 506.947 -48.3676 -92.1672 -20.542 -1172.83 ENERGY: 1685400 6390.3614 12353.6165 5076.4274 257.1421 -113316.8977 1053.6579 3.6372 0.0000 35166.9257 -53015.1295 308.1107 -88182.0552 -52832.3659 309.8883 -12373.5013 -170.8326 455731.8107 1.4564 -1.3239 SMD 1685500 -17.9236 -3.72299 -11.9619 0 -0 168.466 PRESSURE: 1685500 -12401.1 -325.327 114.513 -325.327 -12027.1 -33.7262 104.806 -24.414 -13630.7 GPRESSURE: 1685500 -19.3779 -316.186 96.2036 -308.855 104.05 53.2415 -8.84449 74.216 -1560.09 PRESSAVG: 1685500 547.68 -14.1292 -47.9303 -14.1292 580.468 -5.88773 -58.1396 0.414259 -1104.21 GPRESSAVG: 1685500 542.425 -18.3345 -48.3967 -18.88 586.479 -1.65374 -57.3505 -5.6166 -1100.69 ENERGY: 1685500 6348.9770 12367.1307 5040.7544 244.1513 -113474.9726 1228.7396 2.4534 0.0000 35304.3529 -52938.4135 309.3148 -88242.7663 -52745.9645 309.6962 -12686.2573 -491.8052 457147.3302 7.9804 9.4037 SMD 1685600 -17.8742 -3.23483 -11.669 0 -0 66.34 PRESSURE: 1685600 -11716.8 -45.445 92.121 -45.445 -11223.3 69.3819 87.0802 85.8061 -13027.9 GPRESSURE: 1685600 830.019 90.2624 134.927 -87.1585 791.686 278.962 -6.66769 112.037 -857.212 PRESSAVG: 1685600 548.024 3.04336 89.9309 3.04336 676.873 81.8882 79.9825 93.8936 -1158.98 GPRESSAVG: 1685600 553.087 -11.0498 85.8751 14.3965 684.187 74.5105 80.7617 96.5621 -1162.22 ENERGY: 1685600 6317.5755 12398.8790 5102.6570 256.0557 -113595.0674 1428.6989 1.8047 0.0000 34991.6369 -53097.7598 306.5750 -88089.3967 -52908.7115 309.8388 -11989.3498 254.8310 456139.6198 21.9712 25.0186 SMD 1685700 -17.7648 -3.23432 -12.0238 0 -0 189.272 PRESSURE: 1685700 -11998 42.9079 39.2088 42.9079 -11930.6 -191.913 30.6186 -176.771 -13092.7 GPRESSURE: 1685700 401.034 243.36 -24.6568 21.3565 383.368 1.12004 30.4031 213.631 -1049.59 PRESSAVG: 1685700 584.114 -2.088 109.604 -2.088 575.437 -3.35861 102.369 13.995 -1193.39 GPRESSAVG: 1685700 577.014 11.2424 109.143 -14.368 573.8 3.25795 93.8414 13.1207 -1195.43 ENERGY: 1685700 6426.0425 12248.2298 5121.0933 238.4829 -113614.4102 1241.1391 2.0064 0.0000 35319.5450 -53017.8712 309.4479 -88337.4162 -52833.5599 309.6513 -12340.4390 -88.3965 456127.6985 -11.2796 -14.8703 SMD 1685800 -17.6535 -3.6685 -11.8095 0 -0 114.473 PRESSURE: 1685800 -11758.7 262.033 177.382 262.033 -11498.2 -18.6074 173.006 0.0341984 -13204.9 GPRESSURE: 1685800 302.466 254.7 294.081 86.7964 907.112 123.328 195.284 132.639 -1001.75 PRESSAVG: 1685800 543.309 -134.113 -58.1711 -134.113 503.349 17.4805 -60.7047 34.2894 -1011.82 GPRESSAVG: 1685800 541.729 -143.282 -55.6784 -125.922 499.095 9.05583 -50.2542 49.3777 -1008.15 ENERGY: 1685800 6277.1720 12295.1463 5099.5733 258.5282 -113508.3663 1190.1101 3.6874 0.0000 35320.3725 -53063.7766 309.4551 -88384.1491 -52874.1187 308.9591 -12153.9159 69.2776 456335.1763 11.6137 10.8928 SMD 1685900 -17.5191 -4.0718 -11.9077 0 -0 148.25 PRESSURE: 1685900 -11780.2 -30.8871 51.4882 -30.8871 -11804.1 34.6905 47.6762 46.3703 -13276.7 GPRESSURE: 1685900 373.414 -5.54784 -53.95 7.71031 577.093 -134.027 -44.1302 114.86 -1396.66 PRESSAVG: 1685900 555.965 -47.5337 136.273 -47.5337 603.068 56.5656 131.337 71.6756 -1143.97 GPRESSAVG: 1685900 562.009 -42.7473 128.27 -42.4585 608.65 60.5957 135.482 64.5413 -1156.35 ENERGY: 1685900 6277.9901 12322.8816 5117.2813 252.3530 -113485.7727 1165.1015 3.1334 0.0000 35333.2152 -53013.8166 309.5677 -88347.0318 -52826.6384 309.4153 -12286.9897 -148.7191 456607.4616 5.0220 4.7690 SMD 1686000 -17.3722 -4.20646 -11.9096 0 -0 148.561 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1686000 -11100.8 166.84 281.619 166.84 -11994.6 441.717 277.656 450.926 -13242.8 GPRESSURE: 1686000 822.905 79.8639 -53.8872 140.285 289.683 118.574 -10.9094 387.031 -1282.19 PRESSAVG: 1686000 589.565 53.608 65.3254 53.608 602.501 13.2005 60.5276 22.6414 -1217.03 GPRESSAVG: 1686000 589.222 56.1007 69.4697 56.0987 598.701 14.7948 48.1647 10.8738 -1210.8 TIMING: 1686000 CPU: 9784.85, 0.0229118/step Wall: 9784.85, 0.0229118/step, 35.4688 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1686000 6393.4283 12294.0714 5025.3385 258.7445 -113384.8379 1184.4002 4.1344 0.0000 35262.2984 -52962.4222 308.9463 -88224.7205 -52773.0192 310.0015 -12112.7583 -56.5352 456061.0688 -8.3207 -7.6270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1686000 WRITING COORDINATES TO DCD FILE AT STEP 1686000 WRITING COORDINATES TO RESTART FILE AT STEP 1686000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1686000 FINISHED WRITING RESTART VELOCITIES SMD 1686100 -17.4556 -4.25042 -11.8657 0 -0 132.938 PRESSURE: 1686100 -11332.5 -220.347 -8.54698 -220.347 -12057.5 161.361 -9.89449 178.972 -13482.4 GPRESSURE: 1686100 821.24 -167.089 61.0064 -161.068 567.423 9.22304 -18.2388 7.43569 -1328.31 PRESSAVG: 1686100 627.089 7.8972 23.8154 7.8972 620.473 98.9792 22.7984 118.591 -1173.09 GPRESSAVG: 1686100 624.718 -2.43056 27.3788 1.20659 618.008 99.8212 27.6067 123.829 -1165.41 ENERGY: 1686100 6351.3416 12290.1705 5101.2253 245.2773 -113545.0451 1231.9464 3.0612 0.0000 35415.2527 -52906.7701 310.2864 -88322.0228 -52713.8765 309.6649 -12290.7872 20.1190 456387.9299 24.8237 25.7728 SMD 1686200 -17.4249 -4.46708 -12.1506 0 -0 231.563 PRESSURE: 1686200 -11445.1 -57.5033 149.046 -57.5033 -11886.8 -312.22 151.362 -301.48 -13126.8 GPRESSURE: 1686200 846.251 -39.2092 124.024 -24.0839 664.497 -189.141 81.0979 -20.284 -971.186 PRESSAVG: 1686200 558.41 16.1434 15.0965 16.1434 575.108 53.0339 16.2242 65.3173 -1134.85 GPRESSAVG: 1686200 563.731 22.0588 0.68251 19.6816 569.518 53.8982 26.3701 73.688 -1139.45 ENERGY: 1686200 6297.8226 12402.4683 5076.2319 242.5656 -113874.9911 1453.0273 3.4998 0.0000 35398.5235 -53000.8520 310.1398 -88399.3755 -52803.3147 310.2879 -12152.9065 179.8537 455232.0782 -0.4440 -2.0674 SMD 1686300 -17.6177 -4.18645 -12.0726 0 -0 204.117 PRESSURE: 1686300 -11400.8 120.064 -282.486 120.064 -12026.7 -131.097 -281.931 -105.236 -12786.4 GPRESSURE: 1686300 858.75 -114.821 -183.074 0.24997 518.85 45.4256 -266.071 13.9948 -695.613 PRESSAVG: 1686300 593.385 36.7209 19.3981 36.7209 519.776 14.944 20.0346 32.8533 -1104.83 GPRESSAVG: 1686300 596.435 35.1829 31.1513 32.8597 519.794 10.1211 14.8558 39.7205 -1112.38 ENERGY: 1686300 6413.3218 12230.9059 5091.1142 246.8411 -113664.1124 1407.6645 5.7712 0.0000 35113.9112 -53154.5825 307.6463 -88268.4937 -52976.2890 309.6316 -12071.3266 227.3288 456192.2551 2.7785 1.2843 SMD 1686400 -17.9558 -3.97238 -11.7156 0 -0 79.7649 PRESSURE: 1686400 -11974.8 371.847 -108.366 371.847 -11986.4 -115.917 -104.535 -86.0391 -13189.9 GPRESSURE: 1686400 221.999 141.028 -47.4034 204.893 538.671 -0.612563 84.6612 76.3827 -1126.44 PRESSAVG: 1686400 544.894 174.007 -74.5109 174.007 625.767 18.1785 -70.3106 47.2509 -1085.14 GPRESSAVG: 1686400 543.181 178.692 -65.8703 174.538 622.605 24.1555 -72.6189 29.9587 -1080.98 ENERGY: 1686400 6438.6175 12338.6856 5053.8405 263.1242 -113557.4992 1159.3020 5.9285 0.0000 35088.9370 -53209.0639 307.4274 -88298.0009 -53023.5700 308.6029 -12383.7005 -121.9236 456781.6292 28.5057 28.2692 SMD 1686500 -18.0891 -3.7731 -11.924 0 -0 151.809 PRESSURE: 1686500 -11250.7 141.956 172.013 141.956 -11912 -118.043 176.561 -93.5063 -12302.8 GPRESSURE: 1686500 1009.73 -33.6323 65.0528 0.979207 706.485 10.5139 31.1571 104.211 -599.854 PRESSAVG: 1686500 569.576 152.262 28.546 152.262 474.035 14.1449 34.4628 41.3445 -1105.92 GPRESSAVG: 1686500 565.584 146.324 20.0813 156.823 483.834 0.163066 34.1585 46.0951 -1108.22 ENERGY: 1686500 6326.8850 12214.5269 5036.8053 238.7510 -113958.3594 1474.2689 3.7842 0.0000 35511.7632 -53151.5749 311.1320 -88663.3381 -52972.8551 309.4051 -11821.8441 372.1215 455678.0001 -20.7690 -19.6012 SMD 1686600 -17.8728 -3.91629 -11.6332 0 -0 50.4528 PRESSURE: 1686600 -10964.9 543.032 805.109 543.032 -11596.8 -44.9746 807.536 -30.7023 -13133.4 GPRESSURE: 1686600 912.709 328.527 480.042 367.659 306.537 -23.253 451.813 60.7504 -1708.78 PRESSAVG: 1686600 623.861 86.8204 61.4675 86.8204 478.364 70.5613 63.2021 90.0754 -1117.02 GPRESSAVG: 1686600 617.184 90.8032 59.858 71.9429 471.409 74.7249 70.722 91.516 -1112.09 ENERGY: 1686600 6335.6847 12230.7838 5043.0711 237.0953 -113536.7338 1194.2487 2.8613 0.0000 35289.2198 -53203.7692 309.1822 -88492.9891 -53015.8989 308.9772 -11898.3571 -163.1795 456586.9558 -4.9306 -7.8336 SMD 1686700 -17.6702 -4.00639 -11.946 0 -0 158.751 PRESSURE: 1686700 -11294.2 406.044 319.22 406.044 -11944.7 -67.2105 317.682 -46.5755 -12965.6 GPRESSURE: 1686700 753.102 274.894 255.049 148.849 223.533 38.7373 227.356 -56.0607 -1320.38 PRESSAVG: 1686700 777.885 177.968 149.343 177.968 488.792 90.0491 151.792 107.698 -1196.22 GPRESSAVG: 1686700 781.57 176.744 145.808 188.508 499.792 104.813 149.397 103.612 -1201.76 ENERGY: 1686700 6389.4342 12327.1275 5038.1143 250.3909 -114127.5868 1622.8954 3.3385 0.0000 35310.3787 -53185.9075 309.3676 -88496.2861 -53003.4204 308.9566 -12068.1904 -114.5806 456890.7443 23.4843 26.5324 SMD 1686800 -17.4542 -3.90638 -11.8304 0 -0 118.265 PRESSURE: 1686800 -11500 291.981 -88.2157 291.981 -11931.1 99.4923 -91.367 122.346 -13461.4 GPRESSURE: 1686800 571.026 213.432 96.8088 201.881 248.858 118.4 114.922 236.952 -1480.08 PRESSAVG: 1686800 777.231 119.622 131.441 119.622 386.511 46.2822 128.246 67.2532 -1140.99 GPRESSAVG: 1686800 784.149 109.203 145.949 118.035 393.201 35.1543 116.737 75.0978 -1139.06 ENERGY: 1686800 6341.7036 12243.0279 5048.9281 254.1972 -113331.1083 1173.1547 4.2137 0.0000 35099.1999 -53166.6832 307.5174 -88265.8831 -52975.9453 308.9828 -12297.5376 -220.0650 457620.8251 7.5836 12.7619 SMD 1686900 -17.3462 -3.65604 -11.7868 0 -0 102.771 PRESSURE: 1686900 -11994.9 161.896 -93.3901 161.896 -11965.9 -26.3263 -96.7259 -1.644 -14016.3 GPRESSURE: 1686900 198.205 182.402 -50.8729 202.242 343.329 122.107 -77.9792 270.754 -1595.81 PRESSAVG: 1686900 871.831 212.051 98.5132 212.051 424.965 91.4923 93.2458 111.949 -1194.28 GPRESSAVG: 1686900 857.98 228.176 94.9399 198.735 419.204 100.752 110.146 100.876 -1189.19 ENERGY: 1686900 6493.5136 12191.7184 5015.9675 246.0159 -113351.9419 1309.0245 5.2828 0.0000 34999.8781 -53090.5410 306.6472 -88090.4191 -52911.3671 308.6786 -12659.0233 -351.4261 457330.3045 34.1723 29.3308 SMD 1687000 -17.313 -3.703 -11.7401 0 -0 86.2026 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1687000 -11358.5 -108.986 196.22 -108.986 -12249 -390.148 199.189 -377.121 -13642.9 GPRESSURE: 1687000 782.308 -163.593 93.3803 -64.9994 353.765 -201.924 137.928 -109.278 -1224.28 PRESSAVG: 1687000 751.46 25.4068 40.9602 25.4068 464.347 69.8861 41.3988 89.4223 -1255.14 GPRESSAVG: 1687000 752.001 22.1908 38.7465 41.6987 459.952 53.2184 37.2612 107.048 -1254.57 TIMING: 1687000 CPU: 9807.88, 0.0230222/step Wall: 9807.88, 0.0230222/step, 35.6332 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1687000 6414.5816 12307.8805 5048.5889 247.8518 -113587.1393 1273.6548 2.0022 0.0000 35332.2869 -52960.2927 309.5595 -88292.5796 -52776.6431 308.7771 -12416.8026 -29.4022 456503.0074 -13.1103 -14.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1687000 WRITING COORDINATES TO DCD FILE AT STEP 1687000 WRITING COORDINATES TO RESTART FILE AT STEP 1687000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1687000 FINISHED WRITING RESTART VELOCITIES SMD 1687100 -17.8366 -3.32397 -11.9123 0 -0 145.656 PRESSURE: 1687100 -11179.3 88.258 -3.18203 88.258 -11566.2 -115.614 -4.70943 -112.074 -13054.5 GPRESSURE: 1687100 778.135 -137.841 32.4646 143.044 601.484 -31.5656 -51.2591 -249.87 -1109.46 PRESSAVG: 1687100 693.494 75.2022 -4.64163 75.2022 515.187 8.60173 -3.24345 15.4171 -1211.74 GPRESSAVG: 1687100 691.704 76.2482 -5.50938 81.5643 516.192 18.0362 -6.21195 -1.7467 -1219.95 ENERGY: 1687100 6369.6439 12345.7731 5021.4377 257.0112 -113385.9873 1273.8877 0.8351 0.0000 35252.9058 -52864.4929 308.8640 -88117.3987 -52678.2588 309.8407 -11933.3469 90.0530 457784.1298 -1.0205 -4.0191 SMD 1687200 -17.7228 -3.39016 -11.9429 0 -0 155.936 PRESSURE: 1687200 -10714 125.56 -198.129 125.56 -12147.4 162.078 -195.022 168.385 -13297.2 GPRESSURE: 1687200 1155.45 169.657 14.0385 294.465 134.663 152.608 -66.5636 -79.7627 -1329.01 PRESSAVG: 1687200 859.05 118.636 70.9202 118.636 467.364 20.0749 71.6585 25.3454 -1232.5 GPRESSAVG: 1687200 863.747 111.572 64.9338 104.895 473.73 22.5928 78.5463 26.6944 -1232.48 ENERGY: 1687200 6361.5505 12247.5828 5001.4750 256.1238 -113639.8943 1449.2246 1.4092 0.0000 35442.0042 -52880.5241 310.5208 -88322.5283 -52695.7751 310.2718 -12052.8423 -12.9670 457699.2735 31.3031 34.9998 LDB: ============= START OF LOAD BALANCING ============== 9820.12 LDB: ============== END OF LOAD BALANCING =============== 9820.12 SMD 1687300 -17.8322 -3.57346 -12.0617 0 -0 196.852 PRESSURE: 1687300 -11205.8 -133.697 -62.2295 -133.697 -11463.2 189.71 -61.4441 211.697 -12867.2 GPRESSURE: 1687300 719.973 88.9073 -86.5363 12.8961 815.15 32.2122 -44.6699 -29.6613 -1061.32 PRESSAVG: 1687300 810.632 74.2998 72.3469 74.2998 495.068 58.715 74.9458 70.4568 -1354.19 GPRESSAVG: 1687300 814.236 72.4813 79.0589 85.9259 486.287 59.9085 69.0992 73.0731 -1356.44 ENERGY: 1687300 6414.8830 12382.1176 5034.0289 251.6732 -113245.2473 1215.7486 2.2576 0.0000 35097.8563 -52846.6820 307.5056 -87944.5383 -52663.9880 310.2194 -11845.4129 157.9339 457514.3442 -16.1643 -18.6402 LDB: ============= START OF LOAD BALANCING ============== 9822.42 LDB: TIME 9822.42 LOAD: AVG 1.49709 MAX 1.53357 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21781 LDB: TIME 9822.42 LOAD: AVG 1.49709 MAX 1.53357 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21781 LDB: ============== END OF LOAD BALANCING =============== 9822.43 SMD 1687400 -18.0253 -3.91648 -12.0134 0 -0 179.755 PRESSURE: 1687400 -11084.9 156.174 -228.623 156.174 -11273 -75.9872 -229.482 -55.5163 -13489.7 GPRESSURE: 1687400 980.637 87.0558 -63.154 52.0275 646.986 -32.7602 -131.762 -215.729 -1226.66 PRESSAVG: 1687400 717.943 57.0036 21.3665 57.0036 562.788 0.146426 21.0733 20.8126 -1238.45 GPRESSAVG: 1687400 728.204 62.5446 27.1053 51.5985 561.252 2.85448 7.52702 13.1021 -1235.62 ENERGY: 1687400 6341.0482 12196.9534 5107.8653 253.8678 -113620.0907 1285.6282 1.6932 0.0000 35499.8229 -52933.2117 311.0274 -88433.0346 -52738.9769 309.0490 -11949.1796 133.6542 456995.0757 14.0934 17.9458 SMD 1687500 -18.2226 -4.28972 -12.0898 0 -0 205.93 PRESSURE: 1687500 -11660.1 164.656 -11.8105 164.656 -11408.1 -199.689 -14.975 -187.311 -13289.6 GPRESSURE: 1687500 707.711 184.53 223.158 -21.9342 834.194 -26.0514 117.171 51.9347 -965.446 PRESSAVG: 1687500 748.375 -17.5225 73.9838 -17.5225 482.888 26.0574 73.5193 42.744 -1207.47 GPRESSAVG: 1687500 743.588 -23.1906 70.2301 -12.3304 481.142 32.2583 74.2495 44.1421 -1197.99 ENERGY: 1687500 6392.7194 12273.0792 5086.4622 248.1836 -114005.1176 1709.0972 1.3474 0.0000 35322.6354 -52971.5932 309.4750 -88294.2286 -52787.7669 309.7776 -12119.2844 192.1530 456746.5913 7.9302 8.9135 SMD 1687600 -17.5431 -4.49649 -11.7844 0 -0 99.5096 PRESSURE: 1687600 -12105.1 43.8088 -180.508 43.8088 -11852.8 -88.5116 -180.107 -76.8897 -13764.2 GPRESSURE: 1687600 462.381 -118.003 -155.915 19.2666 433.162 51.0331 -152.986 -70.4753 -1468.57 PRESSAVG: 1687600 693.187 57.8049 5.14904 57.8049 611.616 22.4044 1.91236 34.9595 -1222.12 GPRESSAVG: 1687600 694.242 65.8401 -9.75041 52.1657 613.354 14.7249 6.43938 47.8833 -1230.26 ENERGY: 1687600 6359.6738 12292.3616 5030.4602 240.3037 -113235.9776 1125.8550 1.1157 0.0000 35213.7025 -52972.5051 308.5206 -88186.2076 -52786.2050 309.7960 -12574.0524 -191.0080 456549.5654 27.5606 25.7782 SMD 1687700 -16.682 -4.39593 -11.7135 0 -0 74.5018 PRESSURE: 1687700 -11377.2 328.357 83.2497 328.357 -11561.7 148.826 84.9483 161.048 -13767.6 GPRESSURE: 1687700 860.315 85.5958 47.8976 -135.825 669.122 164.424 13.1312 100.97 -1655.95 PRESSAVG: 1687700 726.269 50.804 -25.1557 50.804 523.591 29.8923 -25.6669 40.8612 -1255.33 GPRESSAVG: 1687700 726.146 45.0513 -20.1772 52.0793 524.142 23.923 -28.7837 33.3433 -1251.98 ENERGY: 1687700 6339.1867 12245.7394 5047.1369 242.1085 -113785.7614 1547.0623 1.2113 0.0000 35425.5844 -52937.7320 310.3769 -88363.3164 -52750.8855 309.5921 -12235.4881 -42.1714 455284.6472 -1.8219 -0.5643 SMD 1687800 -16.4546 -4.065 -11.6812 0 -0 62.95 PRESSURE: 1687800 -11574 173.9 276.452 173.9 -11319 5.86357 280.256 13.1797 -12828.9 GPRESSURE: 1687800 838.849 -43.5455 47.3284 8.24955 733.009 234.595 -54.1024 112.39 -841.206 PRESSAVG: 1687800 676.697 -48.7118 -0.0641783 -48.7118 701.229 40.7501 3.64347 48.7319 -1369.52 GPRESSAVG: 1687800 669.46 -44.6641 3.11251 -51.1167 698.632 42.5658 17.3347 55.8167 -1364.52 ENERGY: 1687800 6404.5385 12294.5006 5020.9708 243.2295 -113643.3045 1303.2022 1.8396 0.0000 35516.1025 -52858.9208 311.1700 -88375.0233 -52669.0319 309.9187 -11907.2761 243.5505 456498.9188 2.8005 1.1908 SMD 1687900 -16.9827 -4.07429 -11.2946 0 0 -71.6854 PRESSURE: 1687900 -11687.3 -136.244 168.246 -136.244 -11620.5 177.104 171.64 187.779 -13360.3 GPRESSURE: 1687900 752.517 -41.69 151.258 20.0966 542.579 222.188 92.3222 198.819 -1365.1 PRESSAVG: 1687900 679.522 -142.552 -54.9922 -142.552 579.69 165.035 -50.8543 173.857 -1147.88 GPRESSAVG: 1687900 679.488 -138.184 -55.5539 -135.822 582.776 164.179 -58.9682 167.298 -1156.45 ENERGY: 1687900 6381.8603 12352.1050 5051.8868 257.5046 -113660.9974 1398.9081 1.9805 0.0000 35286.1124 -52930.6396 309.1550 -88216.7520 -52743.2659 310.3379 -12222.7253 -23.3355 455959.3850 37.1118 35.2697 SMD 1688000 -16.5854 -4.395 -11.6061 0 -0 36.1646 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1688000 -11733.4 -186.131 15.4293 -186.131 -11262.3 167.984 25.9987 175.072 -13303.8 GPRESSURE: 1688000 514.691 -26.3607 168.432 -211.658 848.451 90.1926 36.6191 3.86153 -1237.87 PRESSAVG: 1688000 620.54 -60.2032 -0.951521 -60.2032 552.315 112.659 5.60982 120.986 -1141.9 GPRESSAVG: 1688000 624.529 -52.7837 -0.0450079 -71.8338 545.671 126.217 5.2982 113.94 -1141.36 TIMING: 1688000 CPU: 9830.82, 0.0229426/step Wall: 9830.82, 0.0229426/step, 35.5036 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1688000 6363.5117 12235.2141 5046.2272 248.2817 -113502.3247 1206.5459 2.3532 0.0000 35412.1165 -52988.0744 310.2589 -88400.1909 -52801.7487 309.5995 -12099.8458 41.7558 456044.2646 10.3196 9.6146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1688000 WRITING COORDINATES TO DCD FILE AT STEP 1688000 WRITING COORDINATES TO RESTART FILE AT STEP 1688000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1688000 FINISHED WRITING RESTART VELOCITIES SMD 1688100 -16.5513 -4.88465 -11.579 0 -0 26.3968 PRESSURE: 1688100 -11646.7 45.344 -123.412 45.344 -11028.6 31.0696 -111.844 39.8185 -13626.4 GPRESSURE: 1688100 212.092 -84.7103 -45.6639 118.197 794.252 -214.364 -148.693 3.11783 -1331.58 PRESSAVG: 1688100 554.729 -146.761 -2.79066 -146.761 600.479 69.7251 8.74722 76.1513 -1123.36 GPRESSAVG: 1688100 546.02 -161.913 3.08464 -136.178 607.775 63.4389 15.8032 71.9476 -1117.27 ENERGY: 1688100 6347.9843 12282.3900 5045.9792 267.2146 -113509.0166 1312.6823 2.4953 0.0000 35201.3462 -53048.9248 308.4123 -88250.2710 -52864.9890 309.5659 -12100.5587 -108.4112 455947.2405 10.6155 12.1746 SMD 1688200 -16.6966 -4.9591 -11.624 0 -0 41.6702 PRESSURE: 1688200 -11326.9 -308.981 -10.6371 -308.981 -11064.6 139.812 -0.0501709 149.904 -13088.3 GPRESSURE: 1688200 771.772 -131.191 104.361 -134.181 984.762 -277.044 16.0847 -80.9549 -886.742 PRESSAVG: 1688200 448.712 -55.3998 -95.5462 -55.3998 606.731 79.9584 -87.1589 89.376 -1162.88 GPRESSAVG: 1688200 459.118 -50.579 -95.055 -53.7323 606.102 73.4159 -93.891 97.3452 -1164.09 ENERGY: 1688200 6300.7879 12369.3115 5028.8456 257.5790 -113680.6480 1318.9812 2.7608 0.0000 35309.5964 -53092.7856 309.3607 -88402.3820 -52905.7957 309.9404 -11826.6232 289.9307 455256.2580 -35.8125 -32.9570 SMD 1688300 -17.0208 -4.75408 -11.5482 0 -0 15.0119 PRESSURE: 1688300 -11801.1 329.068 -126.832 329.068 -11612.9 583.635 -117.77 595.983 -13248 GPRESSURE: 1688300 162.416 191.296 -35.4926 299.116 611.73 305.939 -185.522 320.581 -1154.93 PRESSAVG: 1688300 499.508 -2.18538 -67.6596 -2.18538 587.3 103.77 -60.325 114.948 -1155.88 GPRESSAVG: 1688300 503.071 -1.84938 -73.1459 -7.50505 586.998 97.1682 -54.571 126.107 -1155.85 ENERGY: 1688300 6393.2730 12224.3629 4999.4439 267.1294 -113423.0715 1147.1433 3.6693 0.0000 35202.5881 -53185.4617 308.4232 -88388.0498 -53002.5579 309.0237 -12220.6624 -126.9262 456680.0111 -23.0239 -21.9271 SMD 1688400 -16.8296 -4.9124 -11.4675 0 0 -13.38 PRESSURE: 1688400 -11534.1 -166.772 181.872 -166.772 -12043.5 -113.165 185.161 -95.6775 -13486 GPRESSURE: 1688400 484.004 -121.514 117.914 -66.0014 523.437 -126.44 123.606 -88.5951 -1272.56 PRESSAVG: 1688400 598.547 -53.6326 46.0553 -53.6326 677.086 156.264 52.2718 168.556 -1230.43 GPRESSAVG: 1688400 597.875 -49.582 38.5146 -58.5244 679.831 171.867 56.1425 149.65 -1234.37 ENERGY: 1688400 6344.0907 12432.3382 5003.8616 244.3591 -113368.3195 1145.9588 5.2513 0.0000 35097.4685 -53094.9912 307.5022 -88192.4597 -52909.6637 308.8688 -12354.5556 -88.3722 457236.6293 15.0664 14.4457 SMD 1688500 -17.1791 -5.17754 -11.5368 0 -0 10.3519 PRESSURE: 1688500 -11356.1 -356.699 -260.83 -356.699 -11468.7 41.3842 -246.814 54.9422 -13285.3 GPRESSURE: 1688500 895.695 -397.792 -4.23654 -63.9588 935.79 35.2727 -66.9713 78.148 -992.688 PRESSAVG: 1688500 624.668 -73.6516 33.8695 -73.6516 600.139 142.15 42.9892 157.79 -1262.62 GPRESSAVG: 1688500 622.439 -77.9448 47.9319 -73.4758 599.446 143.356 34.5864 176.138 -1261.15 ENERGY: 1688500 6232.0303 12232.7024 5015.9925 252.5129 -113929.6160 1765.1772 2.4789 0.0000 35400.2087 -53028.5130 310.1546 -88428.7217 -52842.1019 308.8080 -12036.7304 279.5990 456627.2981 -12.6034 -13.0890 SMD 1688600 -17.0914 -5.36745 -11.5701 0 -0 21.5824 PRESSURE: 1688600 -11671.7 -136.871 -237.906 -136.871 -11409.3 293.24 -224.442 306.253 -13131.1 GPRESSURE: 1688600 647.896 33.8677 -44.5531 -86.2546 996.659 191.69 95.0203 337.469 -1225.1 PRESSAVG: 1688600 545.527 -150.091 -21.8001 -150.091 687.862 128.525 -5.55069 140.946 -1263.05 GPRESSAVG: 1688600 539.062 -154.975 -25.4064 -139.879 688.086 122.574 -0.549295 133.481 -1265.49 ENERGY: 1688600 6315.1237 12343.5787 5026.0811 260.6252 -113829.2444 1426.3489 2.0296 0.0000 35542.8244 -52912.6327 311.4041 -88455.4571 -52725.8972 310.4976 -12070.6958 139.8179 457084.5404 -9.8863 -12.7815 SMD 1688700 -17.2572 -5.46598 -11.4788 0 0 -10.4793 PRESSURE: 1688700 -11553.4 -525.155 -49.6686 -525.155 -12084.1 314.051 -30.9103 336.172 -13874.5 GPRESSURE: 1688700 472.786 -292.673 136.817 -294.241 600.986 183.754 99.4974 185.255 -1331.6 PRESSAVG: 1688700 597.275 -62.414 103.947 -62.414 742.576 91.4434 119.988 105.949 -1366.95 GPRESSAVG: 1688700 596.998 -62.7514 98.153 -80.7892 731.959 97.9094 111.242 101.422 -1364.76 ENERGY: 1688700 6389.8367 12371.8714 5060.1189 257.6604 -113754.4650 1509.9120 4.0924 0.0000 35230.0915 -52930.8817 308.6642 -88160.9732 -52744.1805 310.7438 -12503.9630 -85.9425 455984.8410 -9.0334 -11.9324 SMD 1688800 -17.279 -5.37608 -11.4683 0 0 -14.4716 PRESSURE: 1688800 -11454.6 -424.933 -118.279 -424.933 -12131.5 144.682 -104.562 165.067 -13553.1 GPRESSURE: 1688800 365.454 -259.295 101.595 -178.795 186.28 77.264 104.43 133.284 -1540.21 PRESSAVG: 1688800 643.855 -50.465 52.4396 -50.465 623.152 168.587 68.6419 185.375 -1212.73 GPRESSAVG: 1688800 639.3 -54.4124 62.3645 -35.2448 633.462 160.065 72.9429 185.747 -1218.33 ENERGY: 1688800 6283.6957 12286.6679 5058.7114 249.6916 -113109.9436 1102.2115 3.6003 0.0000 35171.5207 -52953.8444 308.1510 -88125.3651 -52769.8812 309.0100 -12379.7355 -329.4915 457132.1737 18.0908 18.1453 SMD 1688900 -17.0903 -5.27869 -11.4131 0 0 -34.0206 PRESSURE: 1688900 -11915.3 -159.165 251.435 -159.165 -11527.3 72.3312 261.162 96.392 -12932.4 GPRESSURE: 1688900 414.485 -147.021 200.644 -174.391 538.425 17.6464 200.936 134.704 -928.148 PRESSAVG: 1688900 598.893 -121.005 74.4197 -121.005 584.726 181.271 88.0371 201.588 -1174.64 GPRESSAVG: 1688900 607.873 -113.935 78.1621 -133.774 578.576 179.423 82.3384 198.783 -1177.81 ENERGY: 1688900 6422.4971 12173.5475 5016.0637 240.2843 -113662.0853 1259.2574 3.7989 0.0000 35469.2518 -53077.3847 310.7595 -88546.6365 -52887.2286 309.8356 -12125.0264 8.2539 455370.3822 2.9929 2.8791 SMD 1689000 -17.5151 -5.33517 -11.3656 0 0 -50.8522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1689000 -10891.1 133.586 254.053 133.586 -11361 -146.785 267.037 -126.71 -12920.8 GPRESSURE: 1689000 1167.54 -189.018 -15.4948 -165.578 765.902 -108.935 98.157 -126.65 -951.611 PRESSAVG: 1689000 645.387 -84.9277 41.1805 -84.9277 542.188 81.6007 51.6526 101.627 -1198.82 GPRESSAVG: 1689000 647.295 -87.4168 29.6331 -89.6406 547.535 80.9521 54.2284 111.326 -1191.87 TIMING: 1689000 CPU: 9853.76, 0.0229401/step Wall: 9853.76, 0.0229401/step, 35.4934 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1689000 6260.3752 12180.6323 5067.2473 256.0446 -113466.6007 1321.6545 3.4563 0.0000 35274.5608 -53102.6295 309.0538 -88377.1903 -52912.9913 309.7099 -11724.3021 327.2762 456910.4532 -3.7473 0.9857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1689000 WRITING COORDINATES TO DCD FILE AT STEP 1689000 WRITING COORDINATES TO RESTART FILE AT STEP 1689000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1689000 FINISHED WRITING RESTART VELOCITIES SMD 1689100 -17.4754 -5.22911 -11.6674 0 -0 53.647 PRESSURE: 1689100 -11920.2 210.309 -21.9127 210.309 -11810.2 96.7917 -14.9898 119.467 -13141.6 GPRESSURE: 1689100 264.667 97.853 -53.2978 -106.778 217.463 23.5273 -95.2722 230.299 -1393.61 PRESSAVG: 1689100 784.266 -75.7662 2.50967 -75.7662 517.923 68.5195 11.4187 90.2362 -1152.57 GPRESSAVG: 1689100 786.921 -91.8817 5.94973 -60.8371 512.02 65.9263 11.9285 85.2046 -1157.8 ENERGY: 1689100 6322.2445 12184.5807 5021.8362 252.9341 -113453.5939 1265.8969 3.4045 0.0000 35308.5988 -53094.0982 309.3520 -88402.6970 -52904.2289 308.8981 -12290.6755 -303.8271 457138.4617 49.8727 47.0461 SMD 1689200 -17.452 -4.6408 -11.7214 0 -0 72.0459 PRESSURE: 1689200 -11103.1 102.073 -105.99 102.073 -11841.7 -296.199 -100.899 -285.031 -12574.8 GPRESSURE: 1689200 1204.2 147.801 -55.4248 -115.541 758.46 -228.339 -128.246 -310.917 -915.795 PRESSAVG: 1689200 829.69 31.2138 39.5809 31.2138 547.725 40.0035 45.8766 57.7022 -1383.91 GPRESSAVG: 1689200 821.594 59.3052 33.3641 25.9525 560.191 35.144 43.4631 54.9888 -1384.7 ENERGY: 1689200 6240.0882 12196.1452 4994.3186 243.6083 -113658.9696 1334.3198 1.2683 0.0000 35549.8021 -53099.4190 311.4653 -88649.2211 -52910.0220 309.3334 -11839.8621 348.9537 455792.5100 -2.1636 -0.9726 SMD 1689300 -17.831 -4.12533 -11.7634 0 -0 86.2783 PRESSURE: 1689300 -11942.3 58.0186 -173.003 58.0186 -11480.9 -85.9071 -167.855 -78.7384 -13074.5 GPRESSURE: 1689300 658.092 -30.5122 -195.621 -115.864 798.224 -51.8635 80.9397 95.3055 -1407.65 PRESSAVG: 1689300 620.769 81.9631 -25.1287 81.9631 493.133 44.0956 -17.9656 53.5445 -1171.59 GPRESSAVG: 1689300 626.893 71.3453 -11.8625 79.3157 487.27 53.5923 -11.0446 53.3473 -1163.33 ENERGY: 1689300 6408.6726 12189.3708 5003.2286 252.8825 -113445.1697 1235.4080 1.0480 0.0000 35226.8859 -53127.6733 308.6361 -88354.5592 -52943.5770 309.2298 -12165.9080 16.2204 455525.0671 -19.2279 -16.3891 SMD 1689400 -17.9569 -3.72207 -11.7763 0 -0 90.4322 PRESSURE: 1689400 -12327.1 -388.656 -101.264 -388.656 -12271.6 24.8355 -100.216 35.9366 -13747.6 GPRESSURE: 1689400 -205.194 -321.003 58.1978 -286.305 -240.376 84.9045 186.16 -97.7405 -1889.12 PRESSAVG: 1689400 580.425 -117.97 119.491 -117.97 596.664 67.2875 120.738 76.7029 -1085.41 GPRESSAVG: 1689400 582.639 -119.997 116.945 -115.047 589.467 79.2178 127.153 85.0868 -1096.31 ENERGY: 1689400 6339.5134 12268.3558 5028.8917 238.9917 -113165.3475 850.3007 1.5255 0.0000 35312.2004 -53125.5683 309.3835 -88437.7687 -52932.7216 308.7328 -12782.1290 -778.2293 456208.9190 30.5606 25.2657 SMD 1689500 -18.0282 -3.02845 -12.1819 0 -0 230.981 PRESSURE: 1689500 -11912 -462.017 55.2287 -462.017 -11376.4 263.984 58.4067 277.314 -13157.7 GPRESSURE: 1689500 654.613 -127.597 212.867 -191.414 671.7 83.3528 -47.7154 112.11 -1090.39 PRESSAVG: 1689500 621.546 -80.4309 67.7201 -80.4309 558.099 83.6448 68.6627 94.8857 -1110.61 GPRESSAVG: 1689500 611.936 -73.4047 68.2584 -77.7346 570.723 67.9988 63.6878 85.7885 -1107.09 ENERGY: 1689500 6366.3092 12314.9576 5004.6516 240.9774 -113592.5549 1179.0302 0.9638 0.0000 35309.3396 -53176.3255 309.3585 -88485.6651 -52991.1376 309.3384 -12148.6741 78.6414 455190.8757 23.0121 25.1908 SMD 1689600 -18.1137 -2.63753 -11.9251 0 -0 141.435 PRESSURE: 1689600 -11757 -356.742 -21.1275 -356.742 -11773.8 -197.189 -3.13845 -186.223 -12836.1 GPRESSURE: 1689600 530.086 -188.793 52.1451 -208.826 438.015 92.4821 136.213 115.486 -480.449 PRESSAVG: 1689600 580.368 -148.447 110.233 -148.447 680.478 3.19338 119.113 14.5764 -1255.41 GPRESSAVG: 1689600 587.879 -148.106 106.899 -146.571 673.719 -1.22446 113.902 16.5118 -1248.8 ENERGY: 1689600 6380.5472 12330.2104 5063.2182 260.9960 -113713.2320 1284.9468 1.4168 0.0000 35241.9784 -53149.9181 308.7683 -88391.8965 -52969.3327 309.5855 -12122.2976 162.5503 455119.9913 1.8138 4.2659 SMD 1689700 -17.7893 -3.1416 -11.9961 0 -0 165.736 PRESSURE: 1689700 -11766.7 -181.022 80.3391 -181.022 -11431.7 -117.62 80.703 -102.982 -13801.4 GPRESSURE: 1689700 652.643 -33.6584 -166.43 -89.7381 532.704 12.4773 -58.8656 -74.0411 -1608.41 PRESSAVG: 1689700 522.694 -35.7128 121.239 -35.7128 535.986 -27.5762 126.618 -13.989 -1107.53 GPRESSAVG: 1689700 514.055 -44.0227 117.143 -41.5472 532.701 -23.1266 128.722 -14.315 -1109.14 ENERGY: 1689700 6302.2266 12322.3930 5095.5762 260.4130 -113218.1759 842.6595 0.5620 0.0000 35182.8476 -53211.4980 308.2502 -88394.3456 -53024.2744 309.1458 -12333.2519 -141.0212 455973.9204 -16.2840 -20.7954 SMD 1689800 -17.1648 -3.21883 -11.9044 0 -0 133.54 PRESSURE: 1689800 -11642.3 -685.746 -178.408 -685.746 -11179 310.745 -182.81 327.221 -13039.1 GPRESSURE: 1689800 721.931 -431.447 -88.8007 -444.417 698.36 75.0562 -135.645 17.8592 -1217.13 PRESSAVG: 1689800 527.261 -212.087 102.323 -212.087 597.298 35.9357 101.48 49.9559 -1225.79 GPRESSAVG: 1689800 527.981 -207.443 102.05 -200.641 600.433 40.0669 104.596 55.5712 -1223.43 ENERGY: 1689800 6395.4751 12315.2983 5066.5101 264.0053 -113644.9001 1110.3808 0.8480 0.0000 35305.6055 -53186.7770 309.3258 -88492.3825 -53006.9051 309.0164 -11953.4514 67.7190 455038.8359 -33.7440 -31.6732 SMD 1689900 -17.3798 -3.23593 -11.8658 0 -0 119.768 PRESSURE: 1689900 -12060.2 -8.9396 36.7865 -8.9396 -11352.2 126.403 36.3486 137.647 -13183.8 GPRESSURE: 1689900 125.711 -44.9185 88.9924 6.66118 471.56 95.374 123.363 -15.8313 -1728.9 PRESSAVG: 1689900 540.885 -37.7396 63.6799 -37.7396 784.337 48.4808 58.6646 65.8531 -1254.27 GPRESSAVG: 1689900 548.219 -45.6669 72.9194 -48.707 784.916 43.9922 54.1913 67.3728 -1259.28 ENERGY: 1689900 6275.0737 12272.2398 5059.7823 246.0326 -113253.1532 1035.2607 0.7979 0.0000 35063.4727 -53300.4934 307.2043 -88363.9661 -53121.1669 308.6279 -12198.7274 -377.2104 456152.3277 23.6508 24.6192 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1690000 -17.5581 -3.20366 -11.9716 0 -0 156.174 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1690000 -11354 99.4482 65.2349 99.4482 -11562.2 -385.504 66.5502 -383.796 -13145.1 GPRESSURE: 1690000 773.211 21.9253 65.4908 75.4654 891.604 -289.024 76.3072 -271.164 -1095.48 PRESSAVG: 1690000 460.26 -19.7177 55.453 -19.7177 644.638 -52.0562 55.5764 -44.9098 -1183.32 GPRESSAVG: 1690000 458.854 -24.1247 49.788 -14.8768 650.375 -43.5841 55.3694 -49.9268 -1181.71 TIMING: 1690000 CPU: 9876.61, 0.0228501/step Wall: 9876.61, 0.0228501/step, 35.3478 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690000 6322.5315 12113.9219 5050.1319 247.1286 -113692.9370 1335.0350 0.5943 0.0000 35272.4672 -53351.1265 309.0354 -88623.5938 -53164.9550 307.8466 -12020.4299 189.7790 455673.7905 -26.1414 -24.1593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1690000 WRITING COORDINATES TO DCD FILE AT STEP 1690000 WRITING COORDINATES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART VELOCITIES SMD 1690100 -17.6892 -3.57088 -12.1467 0 -0 216.673 PRESSURE: 1690100 -11462.4 137.035 295.777 137.035 -11745.8 131.048 290.274 134.907 -13097.2 GPRESSURE: 1690100 933.856 116.318 168.905 136.019 673.956 24.209 303.922 -30.2865 -815.659 PRESSAVG: 1690100 580.332 -13.976 26.2854 -13.976 723.752 -53.9254 24.9156 -50.7822 -1293.16 GPRESSAVG: 1690100 578.16 -15.4287 31.0986 -13.0713 715.153 -59.9353 24.128 -34.9043 -1288.71 ENERGY: 1690100 6375.0495 12264.3190 5022.3074 285.7294 -113746.4663 1259.2731 0.8951 0.0000 35141.4388 -53397.4538 307.8874 -88538.8926 -53221.5876 308.6576 -12101.7822 264.0512 454543.4114 3.6430 1.5330 SMD 1690200 -18.2528 -3.72791 -12.0417 0 -0 179.834 PRESSURE: 1690200 -12392.7 120.674 -51.8104 120.674 -11171.9 48.3553 -53.9416 48.8394 -13483.6 GPRESSURE: 1690200 301.953 103.972 138.097 39.7012 722.734 231.836 201.882 3.55748 -1252.13 PRESSAVG: 1690200 498.592 25.1063 -13.7915 25.1063 722.208 57.7417 -18.1396 60.8183 -1236.26 GPRESSAVG: 1690200 495.746 25.4145 -17.3876 27.0806 716.758 61.8488 -9.62759 40.9063 -1238.01 ENERGY: 1690200 6352.8283 12263.5799 4994.1006 240.7643 -113566.2598 1083.1800 1.0251 0.0000 35227.1768 -53403.6048 308.6386 -88630.7816 -53221.4169 309.0930 -12349.4075 -75.8133 455480.0691 -5.1518 -8.5013 SMD 1690300 -18.2709 -3.74174 -11.8528 0 -0 113.867 PRESSURE: 1690300 -11890.2 135.554 -184.98 135.554 -11278.4 -133.182 -186.55 -132.726 -13505.1 GPRESSURE: 1690300 468.539 36.4571 169.245 5.23251 631.853 196.46 15.2011 63.2942 -1388.66 PRESSAVG: 1690300 570.327 -86.5895 -62.8974 -86.5895 693.551 -3.65604 -61.3986 -4.77118 -1169.23 GPRESSAVG: 1690300 574.143 -79.4212 -53.8224 -90.5718 693.163 1.91642 -69.3979 -0.880426 -1169.46 ENERGY: 1690300 6337.0961 12236.9864 4966.2052 233.9585 -113061.4127 920.7115 0.9103 0.0000 35048.9391 -53316.6056 307.0770 -88365.5447 -53135.0116 308.3338 -12224.5892 -96.0877 455988.1230 31.5488 32.6155 SMD 1690400 -17.9563 -3.42937 -11.7434 0 -0 75.5344 PRESSURE: 1690400 -12541.4 -31.6328 -101.878 -31.6328 -11893.4 -202.758 -99.1214 -210.011 -13523.6 GPRESSURE: 1690400 31.7479 -142.6 22.4531 -152.101 444.622 -118.409 -40.504 -165.269 -1638.22 PRESSAVG: 1690400 492.555 -3.44453 -12.8527 -3.44453 648.297 85.3275 -12.6265 84.2957 -1095.45 GPRESSAVG: 1690400 491.854 0.102372 -24.6378 -5.13774 654.431 69.9531 -8.82577 101.423 -1097.36 ENERGY: 1690400 6369.7025 12244.2709 5037.9405 251.9159 -113495.6479 1297.0877 2.1350 0.0000 35013.0016 -53279.5936 306.7621 -88292.5953 -53093.5606 307.5113 -12652.8016 -387.2848 456705.9878 15.1336 16.3088 SMD 1690500 -17.7815 -3.3952 -11.8285 0 -0 104.757 PRESSURE: 1690500 -12565.7 -174.474 -378.157 -174.474 -11582.4 -16.5896 -375.343 -31.0104 -13100.1 GPRESSURE: 1690500 3.0398 -50.1615 -266.059 -68.2565 525.882 45.7477 -200.478 -23.601 -1087.79 PRESSAVG: 1690500 426.331 45.523 54.4939 45.523 699.485 67.39 56.9815 56.1778 -1063.64 GPRESSAVG: 1690500 431.528 46.1765 56.8557 49.9814 700.538 75.3138 50.3171 39.9757 -1067.35 ENERGY: 1690500 6347.9224 12277.7984 5027.0822 232.3480 -113586.1777 1153.1481 3.3522 0.0000 35164.5938 -53379.9326 308.0903 -88544.5263 -53189.1107 308.9211 -12416.0690 -186.2878 457149.1061 20.7268 21.5723 SMD 1690600 -17.362 -2.96878 -11.8829 0 -0 123.302 PRESSURE: 1690600 -11269.5 -275.836 64.4461 -275.836 -11149.8 -58.9362 64.7038 -73.4333 -13185.6 GPRESSURE: 1690600 706.206 2.15023 43.2602 -9.91591 885.665 6.006 134.846 -121.264 -1436.5 PRESSAVG: 1690600 329.365 117.452 106.73 117.452 660.926 29.7805 106.611 13.2704 -1019.18 GPRESSAVG: 1690600 320.673 115.636 105.625 108.841 654.381 28.1434 113.92 9.27995 -1014.53 ENERGY: 1690600 6361.1306 12338.8909 4966.0655 246.0478 -113796.0894 1396.5816 2.5765 0.0000 35185.0439 -53299.7526 308.2695 -88484.7965 -53122.4301 308.7191 -11868.2938 51.7894 455839.6857 -9.6314 -13.1596 SMD 1690700 -17.1634 -3.07301 -11.4716 0 0 -19.945 PRESSURE: 1690700 -12316.5 -17.9939 195.95 -17.9939 -11490.5 175.979 211.145 162.108 -13546 GPRESSURE: 1690700 181.297 69.819 161.979 122.894 391.875 224.088 18.8714 25.1255 -1598.14 PRESSAVG: 1690700 374.646 13.2279 76.3149 13.2279 751.316 59.7875 85.2776 44.6569 -1199.33 GPRESSAVG: 1690700 381.212 11.7485 76.2041 14.7204 767.363 64.8938 74.8137 50.0224 -1201.76 ENERGY: 1690700 6383.8602 12210.9503 5064.3599 263.2601 -113705.0666 1277.4655 2.6766 0.0000 35184.8681 -53317.6260 308.2679 -88502.4941 -53137.7523 309.0164 -12450.9666 -341.6566 456554.2800 -24.4553 -17.7275 SMD 1690800 -17.4822 -3.36217 -11.4942 0 0 -12.4526 PRESSURE: 1690800 -12034.5 -133.393 -84.103 -133.393 -11881.7 8.81411 -68.5153 -5.37992 -13216 GPRESSURE: 1690800 658.991 -156.944 45.6774 -49.3428 466.711 130.145 5.17318 35.9741 -1135.8 PRESSAVG: 1690800 465.942 -33.9252 63.5816 -33.9252 756.884 76.741 79.5862 62.078 -1184.58 GPRESSAVG: 1690800 469.522 -28.6989 68.1577 -27.6616 763.725 71.6236 92.0448 57.9002 -1186.17 ENERGY: 1690800 6465.0436 12304.3808 5056.1965 269.3970 -113638.5184 1355.9281 3.4211 0.0000 34875.9752 -53308.1762 305.5616 -88184.1514 -53126.0372 309.0565 -12377.4156 -3.3657 456074.0167 12.7493 15.6917 SMD 1690900 -17.3091 -3.21606 -11.3299 0 0 -69.8458 PRESSURE: 1690900 -12677.7 27.2599 -256.397 27.2599 -11822.3 100.775 -239.647 95.7053 -13492.7 GPRESSURE: 1690900 111.77 45.3335 -101.099 103.2 531.826 30.7464 -148.938 79.0948 -1574.51 PRESSAVG: 1690900 576.214 -44.8777 11.4294 -44.8777 694.666 3.43849 29.0161 -4.05398 -1270.44 GPRESSAVG: 1690900 567.112 -51.8855 11.5934 -46.4195 691.448 4.00135 27.2731 -10.3552 -1272.7 ENERGY: 1690900 6439.2359 12261.3887 5022.1656 262.1893 -113526.6646 1094.3708 4.6346 0.0000 35157.0074 -53285.6721 308.0238 -88442.6795 -53106.5725 308.3142 -12664.2769 -310.3052 455600.7013 0.1457 -4.7140 SMD 1691000 -17.1702 -3.37359 -11.8124 0 -0 97.4095 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1691000 -11799.7 210.886 131.361 210.886 -11578.9 -151.848 135.123 -166.158 -13379.8 GPRESSURE: 1691000 625.695 359.297 28.3517 249.08 931.815 -175.049 209.939 -60.7136 -1416.38 PRESSAVG: 1691000 389.346 -60.9191 144.811 -60.9191 726.964 -80.5576 153.751 -90.7409 -1131.04 GPRESSAVG: 1691000 397.217 -53.6427 139.335 -60.2733 722.871 -75.9097 149.97 -88.9172 -1130.71 TIMING: 1691000 CPU: 9899.48, 0.0228686/step Wall: 9899.48, 0.0228686/step, 35.3701 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1691000 6387.1147 12201.5368 5039.6523 257.9316 -113307.4685 1112.1353 2.2050 0.0000 35044.0418 -53262.8510 307.0341 -88306.8928 -53081.7358 308.6096 -12252.7623 47.0423 455966.3344 -4.9116 -3.5420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1691000 WRITING COORDINATES TO DCD FILE AT STEP 1691000 WRITING COORDINATES TO RESTART FILE AT STEP 1691000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1691000 FINISHED WRITING RESTART VELOCITIES SMD 1691100 -17.1855 -3.49006 -11.9348 0 -0 139.576 PRESSURE: 1691100 -12589.9 -401.742 395.452 -401.742 -12383.5 171.219 394.478 160.29 -13248.2 GPRESSURE: 1691100 -86.8537 -195.57 150.939 -333.364 286.713 52.4379 114.66 183.922 -1354.6 PRESSAVG: 1691100 471.858 -8.87396 161.309 -8.87396 632.806 91.0066 163.204 76.8175 -1086.23 GPRESSAVG: 1691100 468.292 -11.133 165.936 -1.82487 638.624 74.9717 161.586 92.9801 -1082.49 ENERGY: 1691100 6377.5010 12271.2695 5059.1608 258.6070 -113118.5969 870.7845 3.0328 0.0000 35006.4879 -53271.7534 306.7051 -88278.2413 -53090.2549 308.0236 -12740.5108 -384.9121 456106.4474 6.1442 8.1430 SMD 1691200 -17.3125 -3.62265 -12.0531 0 -0 180.32 PRESSURE: 1691200 -11422.9 45.1167 249.42 45.1167 -12116.9 -55.9432 255.068 -54.7828 -13674.5 GPRESSURE: 1691200 862.711 139.999 293.353 88.3384 574.413 2.67265 336.54 135.5 -1308.79 PRESSAVG: 1691200 461.968 -40.5927 230.939 -40.5927 747.876 -16.3112 234.437 -19.3317 -1183.22 GPRESSAVG: 1691200 453.304 -36.0149 228.023 -48.6955 741.827 -4.55967 229.06 -24.6847 -1187.49 ENERGY: 1691200 6488.4096 12295.0175 5031.4179 241.7284 -113586.3002 1319.1394 4.0981 0.0000 34991.8578 -53214.6316 306.5769 -88206.4893 -53031.8274 308.7009 -12404.7584 42.7777 455260.7643 8.8755 2.5480 LDB: ============= START OF LOAD BALANCING ============== 9911.68 LDB: ============== END OF LOAD BALANCING =============== 9911.68 SMD 1691300 -17.2446 -3.85119 -11.571 0 -0 12.4957 PRESSURE: 1691300 -11627.6 -107.474 248.713 -107.474 -11444.1 -339.036 257.346 -341.495 -12895.9 GPRESSURE: 1691300 594.882 17.7657 158.788 -19.9802 964.801 51.7542 240.878 115.461 -1052.87 PRESSAVG: 1691300 477.725 -94.4521 169.809 -94.4521 664.181 23.3538 177.084 21.236 -1164.88 GPRESSAVG: 1691300 476.495 -102.679 172.743 -95.6105 654.938 25.8104 184.146 23.2422 -1159.57 ENERGY: 1691300 6295.5101 12355.2716 5039.7363 257.1911 -113506.8599 1133.5833 3.7952 0.0000 35262.0765 -53159.6959 308.9444 -88421.7723 -52982.9868 309.1158 -11989.1807 168.9365 455012.6073 -7.6593 -9.3783 LDB: ============= START OF LOAD BALANCING ============== 9913.98 LDB: TIME 9913.98 LOAD: AVG 1.508 MAX 1.5611 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22704 LDB: TIME 9913.98 LOAD: AVG 1.508 MAX 1.5611 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22704 LDB: ============== END OF LOAD BALANCING =============== 9913.98 SMD 1691400 -17.1545 -3.7074 -11.3553 0 0 -62.7909 PRESSURE: 1691400 -12034.6 -167.262 221.71 -167.262 -11373 111.543 235.329 109.803 -12446.3 GPRESSURE: 1691400 377.534 -169.07 131.846 -210.469 789.115 126.465 263.834 34.3144 -836.433 PRESSAVG: 1691400 385.617 -12.3617 137.623 -12.3617 584.781 24.9253 150.563 21.95 -1085.43 GPRESSAVG: 1691400 395.875 -2.38194 141.069 -14.0986 585.642 22.7261 149.371 24.7491 -1084.53 ENERGY: 1691400 6329.3359 12240.8340 5016.1606 225.6168 -113258.3954 1112.1243 2.7752 0.0000 35097.7449 -53233.8036 307.5046 -88331.5485 -53048.7965 308.5465 -11951.3080 110.0720 454887.5015 -38.3433 -34.3364 SMD 1691500 -17.1284 -3.79644 -11.2027 0 0 -116.138 PRESSURE: 1691500 -11897.9 -182.497 191.003 -182.497 -11403.8 199.124 195.977 203.289 -12749.6 GPRESSURE: 1691500 432.599 -94.9886 117.575 -217.806 853.399 165.962 21.9302 151.969 -973.55 PRESSAVG: 1691500 522.977 -6.56519 109.904 -6.56519 617.583 -37.0527 119.475 -37.6431 -1115.85 GPRESSAVG: 1691500 527.845 -19.7059 105.919 0.647005 620.091 -41.0246 127.523 -41.8879 -1127.97 ENERGY: 1691500 6404.6345 12251.8439 5035.2823 252.6440 -113466.4004 1200.0942 2.5116 0.0000 35166.0995 -53153.2904 308.1035 -88319.3899 -52976.0606 307.7731 -12017.1039 104.1492 455431.7636 8.2380 6.6548 SMD 1691600 -16.9642 -4.11613 -11.6107 0 -0 25.2517 PRESSURE: 1691600 -12248.6 -152.695 71.0548 -152.695 -11519.4 -270.104 69.9028 -265.42 -13252.1 GPRESSURE: 1691600 101.867 -82.6741 187.572 -97.8957 368.386 70.676 26.6231 37.5069 -1424.73 PRESSAVG: 1691600 452.905 -97.207 -14.1406 -97.207 646.117 52.1038 -10.9405 59.8077 -1083.09 GPRESSAVG: 1691600 448.443 -87.1606 -19.0299 -96.9124 653.569 55.6983 -14.5988 62.7561 -1070.52 ENERGY: 1691600 6421.9896 12185.8635 5101.1471 256.3915 -113348.0673 1140.7463 2.3907 0.0000 35038.3455 -53201.1931 306.9842 -88239.5386 -53015.4377 309.1897 -12340.0022 -318.1590 456506.4769 5.3122 10.4959 SMD 1691700 -17.5656 -4.17114 -12.1595 0 -0 215.563 PRESSURE: 1691700 -12459 -2.87875 186.906 -2.87875 -11350 -343.005 184.436 -338.886 -13239.6 GPRESSURE: 1691700 30.3049 218.954 159.904 149.32 403.488 -153.911 338.334 -19.4723 -1315.81 PRESSAVG: 1691700 430.397 -31.0641 39.6697 -31.0641 756.268 -58.9612 38.0842 -55.521 -1114.71 GPRESSAVG: 1691700 424.51 -42.9189 40.8981 -33.095 751.798 -56.0926 36.5215 -48.9382 -1111.43 ENERGY: 1691700 6437.0148 12365.7630 5013.7425 239.0670 -113458.2610 1034.5521 1.8650 0.0000 35210.1664 -53156.0903 308.4896 -88366.2567 -52971.2591 308.7762 -12349.5166 -294.0071 455151.3855 23.9862 21.6258 SMD 1691800 -17.4617 -3.77945 -12.3145 0 -0 269.061 PRESSURE: 1691800 -12136.8 -8.76359 317.834 -8.76359 -11897.7 139.967 316.985 151.261 -13321.8 GPRESSURE: 1691800 665.382 178.29 230.77 146.832 271.086 288.475 399.15 256.169 -1149.69 PRESSAVG: 1691800 354.099 78.1436 96.2486 78.1436 719.613 -13.0996 92.7716 -3.86602 -1092.78 GPRESSAVG: 1691800 355.392 84.1432 104.342 69.0159 722.628 -16.9268 94.23 -18.9489 -1090.7 ENERGY: 1691800 6383.7721 12142.4714 4992.8606 256.1331 -113489.4568 1224.0892 2.2904 0.0000 35276.0685 -53211.7714 309.0670 -88487.8400 -53020.4917 308.7063 -12452.1003 -71.0730 455331.5965 -6.3565 -4.2259 SMD 1691900 -17.1294 -3.51966 -11.9254 0 -0 133.542 PRESSURE: 1691900 -11872 -168.9 -37.5929 -168.9 -11968.7 -162.528 -39.4635 -143.49 -13711.3 GPRESSURE: 1691900 543.004 82.9839 31.8591 25.0166 349.34 157.043 -64.7997 -77.4964 -1651.11 PRESSAVG: 1691900 391.224 22.4868 62.3578 22.4868 623.448 -19.8116 62.6075 -2.33467 -996.924 GPRESSAVG: 1691900 399.876 29.2323 66.834 24.9699 620.59 -27.1968 60.5388 8.31457 -1002.2 ENERGY: 1691900 6390.1048 12279.7413 4985.1686 246.3816 -113329.8558 1058.0263 2.1147 0.0000 35121.2549 -53247.0635 307.7106 -88368.3184 -53064.3640 309.4273 -12517.3060 -252.9223 456500.9622 5.9163 6.0877 SMD 1692000 -17.3049 -3.63982 -11.3589 0 0 -63.5961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1692000 -12169.4 -313.037 -71.2397 -313.037 -11532.9 -158.94 -66.5798 -142.731 -13383.5 GPRESSURE: 1692000 480.772 -179.712 -136.152 -14.722 801.311 9.52845 35.3631 -42.2287 -1315.79 PRESSAVG: 1692000 530.316 -79.2176 4.86852 -79.2176 713.244 -63.3653 6.918 -47.562 -1206.44 GPRESSAVG: 1692000 521.942 -97.8616 -9.21353 -78.0189 709.32 -56.3981 8.10701 -46.6025 -1212.43 TIMING: 1692000 CPU: 9922.37, 0.0228916/step Wall: 9922.37, 0.0228916/step, 35.3993 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1692000 6406.0570 12234.2129 5036.9744 253.9335 -113756.8564 1386.2096 2.8140 0.0000 35163.3758 -53273.2792 308.0796 -88436.6550 -53084.2201 308.3412 -12361.8859 -11.2365 456311.6863 12.3734 6.2779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1692000 WRITING COORDINATES TO DCD FILE AT STEP 1692000 WRITING COORDINATES TO RESTART FILE AT STEP 1692000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1692000 FINISHED WRITING RESTART VELOCITIES SMD 1692100 -17.4037 -4.04278 -11.0052 0 0 -186.836 PRESSURE: 1692100 -12019.6 -143.987 102.285 -143.987 -11467.3 -104.051 119.605 -101.087 -13392 GPRESSURE: 1692100 592.976 -26.6435 -107.57 94.2512 711.332 -44.4811 -28.5247 -194.157 -1155.33 PRESSAVG: 1692100 516.829 -117.805 58.193 -117.805 729.862 -63.5523 68.0261 -54.8839 -1221.42 GPRESSAVG: 1692100 523.208 -103.782 55.4156 -126.142 728.464 -64.0947 70.777 -49.9915 -1221.56 ENERGY: 1692100 6387.3244 12143.8177 4980.8680 249.8617 -113466.4544 1353.4767 3.5571 0.0000 35086.3561 -53261.1928 307.4048 -88347.5489 -53077.1775 308.3429 -12292.9707 49.6598 456343.1815 8.4228 10.0369 SMD 1692200 -17.2302 -4.50686 -11.3441 0 0 -69.4288 PRESSURE: 1692200 -11476 -35.1777 231.59 -35.1777 -11410.3 -114.66 249.014 -119.47 -12983 GPRESSURE: 1692200 702.285 262.536 145.235 110.928 774.501 -212.686 181.777 -152.58 -1112.33 PRESSAVG: 1692200 526.037 -52.166 48.2165 -52.166 704.062 100.078 65.3497 99.8015 -1293.46 GPRESSAVG: 1692200 510.917 -45.3801 58.7357 -41.587 703.976 92.6042 59.9603 89.6325 -1294.33 ENERGY: 1692200 6440.3238 12104.0973 4986.8784 255.5164 -113535.7622 1315.4322 2.1595 0.0000 35104.6015 -53326.7532 307.5647 -88431.3547 -53151.8378 308.4500 -11956.4354 121.4844 456014.1029 -21.1203 -26.4798 SMD 1692300 -17.05 -4.49649 -11.7866 0 -0 83.9294 PRESSURE: 1692300 -11652 -117.828 -64.4205 -117.828 -11490.6 -37.7895 -47.6388 -37.5241 -13363 GPRESSURE: 1692300 466.664 -68.6846 -63.8993 70.3723 770.619 -139.006 8.96951 -24.4963 -1447.19 PRESSAVG: 1692300 543.131 -87.1151 69.0575 -87.1151 707.239 63.6479 85.9859 57.5602 -1172.33 GPRESSAVG: 1692300 552.531 -100.199 68.5204 -89.1144 707.068 69.4537 92.0114 57.6641 -1173.14 ENERGY: 1692300 6395.4031 12163.9493 5003.9779 239.4362 -113528.6645 1366.6308 2.2339 0.0000 34982.5739 -53374.4595 306.4956 -88357.0334 -53192.2241 308.1354 -12168.5634 -69.9696 455910.1753 26.0125 28.8184 SMD 1692400 -17.2398 -4.42799 -11.8241 0 -0 96.5995 PRESSURE: 1692400 -12019.7 -185.634 64.1813 -185.634 -11673 -19.4293 74.3427 -29.2286 -12894.9 GPRESSURE: 1692400 340.017 -115.026 22.7158 -86.9963 462.869 90.7204 189.922 112.127 -1090.34 PRESSAVG: 1692400 568.197 -48.2265 0.479356 -48.2265 601.49 132.281 12.4272 128.796 -1129.2 GPRESSAVG: 1692400 575.791 -41.7005 3.48157 -48.7987 606.623 130.047 13.3348 129.7 -1129.99 ENERGY: 1692400 6401.9913 12199.9013 4993.6498 222.2220 -113649.6499 1461.6561 1.9117 0.0000 34999.6981 -53368.6197 306.6456 -88368.3178 -53180.2277 307.8682 -12195.8626 -95.8197 455743.5830 13.4956 17.4758 SMD 1692500 -17.5142 -4.30376 -11.7767 0 -0 79.8025 PRESSURE: 1692500 -11946.4 -75.1464 -312.064 -75.1464 -11591.7 -70.9495 -298.97 -86.3393 -13519.3 GPRESSURE: 1692500 348.942 80.4054 -66.1181 145.537 513.773 -9.10998 -92.6375 18.2722 -1363.38 PRESSAVG: 1692500 674.506 10.4398 30.1739 10.4398 612.281 -40.0251 41.2565 -49.815 -1284.77 GPRESSAVG: 1692500 668.791 16.2033 21.8945 7.52389 611.871 -34.7288 34.3652 -59.5437 -1275.9 ENERGY: 1692500 6439.8220 12232.0821 5010.7188 243.5190 -113396.4592 1244.8187 2.5200 0.0000 35002.4964 -53220.4822 306.6701 -88222.9786 -53039.9294 307.1437 -12352.4701 -166.8887 455627.9008 0.6739 1.5884 SMD 1692600 -17.0844 -3.9148 -12.0067 0 -0 159.335 PRESSURE: 1692600 -12171 -123.689 225.857 -123.689 -12202.7 -61.5605 241.811 -72.3949 -13296.5 GPRESSURE: 1692600 417.869 63.1409 76.4136 102.493 468.603 34.8834 344.407 -116.021 -1343.15 PRESSAVG: 1692600 653.129 3.35567 108.358 3.35567 558.271 96.8282 123.556 85.1128 -1252.49 GPRESSAVG: 1692600 653.256 -4.99372 105.265 12.3494 558.034 92.5206 134.701 87.9678 -1251.03 ENERGY: 1692600 6458.5998 12186.5360 5006.8467 244.7754 -113595.3571 1153.3384 2.2184 0.0000 35373.1739 -53169.8685 309.9177 -88543.0424 -52987.8136 309.1549 -12556.7204 -152.2276 455203.7295 -13.6969 -13.2460 SMD 1692700 -16.8095 -3.61411 -11.9188 0 -0 128.458 PRESSURE: 1692700 -11831 57.9749 324.56 57.9749 -11988.1 -15.4489 337.976 -20.0108 -13235.5 GPRESSURE: 1692700 855.102 333.914 77.7775 153.746 742.677 -58.3629 78.1029 2.14877 -993.186 PRESSAVG: 1692700 647.016 13.1211 158.753 13.1211 646.731 19.4099 173.134 11.4006 -1371.88 GPRESSAVG: 1692700 650.522 12.2093 169.622 5.44028 644.363 23.775 160.522 13.5388 -1369.99 ENERGY: 1692700 6441.0288 12140.2123 5062.3786 238.6710 -113850.7929 1493.5735 1.8923 0.0000 35230.2752 -53242.7611 308.6658 -88473.0364 -53053.1454 308.9746 -12351.5353 201.5306 454113.0010 -26.0433 -25.0336 SMD 1692800 -17.4762 -4.54827 -12.1643 0 -0 213.412 PRESSURE: 1692800 -11913.2 75.7893 772.312 75.7893 -12019 -314.156 781.14 -313.976 -13259.5 GPRESSURE: 1692800 403.565 222.89 220.019 -40.6124 362.915 -172.966 457.634 -265.069 -1224.95 PRESSAVG: 1692800 619.24 11.7312 65.4719 11.7312 553.622 -105.479 76.7872 -109.802 -1199.03 GPRESSAVG: 1692800 611.05 12.6974 50.5275 23.0328 561.084 -107.793 78.1598 -113.24 -1205.31 ENERGY: 1692800 6503.9646 12152.1495 5054.4996 246.3067 -113601.7217 1236.3258 1.7724 0.0000 35192.2089 -53214.4941 308.3322 -88406.7031 -53030.6935 309.1451 -12397.2514 -152.8216 455266.3327 -8.7216 -11.0585 SMD 1692900 -17.5065 -4.7206 -12.469 0 -0 318.913 PRESSURE: 1692900 -11452.4 -157.59 464.074 -157.59 -11505.9 5.67874 458.929 9.1663 -13282.5 GPRESSURE: 1692900 953.639 -249.444 70.9652 -238.309 819.977 -68.709 280.991 13.3417 -1077.6 PRESSAVG: 1692900 666.099 -25.61 100.308 -25.61 656.206 -111.882 102.429 -109.117 -1245.72 GPRESSAVG: 1692900 657.201 -14.8135 108.924 -37.7095 652.001 -120.652 102.072 -100.371 -1249.3 ENERGY: 1692900 6418.8801 12184.1587 5083.1524 245.5435 -113680.2076 1384.1323 2.0784 0.0000 35143.7865 -53218.4756 307.9080 -88362.2621 -53036.2616 308.8818 -12080.2523 232.0055 453584.2088 25.5277 19.9655 SMD 1693000 -17.4488 -4.90279 -11.7036 0 -0 52.6526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1693000 -11462.1 -242.102 331.884 -242.102 -11598.6 -363.857 338.574 -358.7 -12798.1 GPRESSURE: 1693000 739.686 -87.1456 351.17 -29.1965 927.402 -229.856 296.313 -285.355 -664.071 PRESSAVG: 1693000 653.194 -73.2967 202.069 -73.2967 630.489 -65.106 202.472 -62.032 -1347.6 GPRESSAVG: 1693000 661.217 -78.5895 215.832 -75.3667 625.647 -59.0009 203.534 -58.8295 -1346.4 TIMING: 1693000 CPU: 9945.24, 0.0228663/step Wall: 9945.24, 0.0228663/step, 35.3539 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1693000 6364.8086 12231.4660 5009.0677 253.1741 -113804.9206 1433.7794 1.9112 0.0000 35200.3875 -53310.3262 308.4039 -88510.7137 -53124.5733 308.1170 -11952.9482 334.3392 453695.0232 -21.3047 -19.8441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1693000 WRITING COORDINATES TO DCD FILE AT STEP 1693000 WRITING COORDINATES TO RESTART FILE AT STEP 1693000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1693000 FINISHED WRITING RESTART VELOCITIES SMD 1693100 -17.7495 -5.11732 -12.0642 0 -0 177.576 PRESSURE: 1693100 -11371.5 -171.409 146.046 -171.409 -11634.1 253.697 154.758 266.117 -13631.6 GPRESSURE: 1693100 484.427 5.65314 48.4209 -110.206 395.311 33.8161 167.698 142.816 -1506 PRESSAVG: 1693100 517.328 -54.9872 91.636 -54.9872 755.838 -68.3056 100.068 -60.6841 -1239.59 GPRESSAVG: 1693100 520.12 -54.7262 70.1588 -49.4602 757.433 -66.3596 101.724 -64.417 -1229.93 ENERGY: 1693100 6329.5373 12120.9714 4984.9996 249.1794 -113394.3539 1210.1859 3.2615 0.0000 35038.8666 -53457.3521 306.9888 -88496.2187 -53268.3180 308.5966 -12212.3786 -208.7525 454733.7980 11.1928 15.8752 SMD 1693200 -17.4835 -4.35181 -12.0849 0 -0 184.442 PRESSURE: 1693200 -11594.9 -160.783 122.831 -160.783 -11762.3 24.771 130.638 34.5807 -13560.2 GPRESSURE: 1693200 638.904 -152.322 6.74579 9.95196 459.276 -13.0177 282.26 21.5221 -1316.87 PRESSAVG: 1693200 658.856 -41.0129 1.10812 -41.0129 671.306 9.17331 8.67039 22.5225 -1316.78 GPRESSAVG: 1693200 662.039 -37.6215 6.93179 -44.4144 679.967 5.26589 -0.130055 16.5943 -1318.82 ENERGY: 1693200 6380.4770 12100.5687 4987.5206 248.1467 -113677.7169 1291.1030 2.0624 0.0000 35245.0875 -53422.7510 308.7955 -88667.8384 -53238.5792 308.5109 -12305.7972 -72.8977 454700.9806 4.4591 7.7278 SMD 1693300 -17.575 -3.98996 -12.0152 0 -0 159.864 PRESSURE: 1693300 -11470.9 -436.758 210.256 -436.758 -11464.8 -4.06894 217.828 0.767036 -13041.1 GPRESSURE: 1693300 819.439 -296.946 73.7218 -58.3562 917.817 2.44296 112.074 144.404 -1049.06 PRESSAVG: 1693300 646.117 -91.4045 104.115 -91.4045 625.648 35.8792 113.639 45.1149 -1249.59 GPRESSAVG: 1693300 635.781 -98.6683 104.814 -86.6652 627.465 35.1695 120.872 50.1347 -1249.99 ENERGY: 1693300 6294.8152 12323.1921 4997.6013 260.8039 -113602.8556 1225.2400 2.3687 0.0000 35023.2822 -53475.5522 306.8522 -88498.8344 -53290.6410 308.0914 -11992.2542 229.4001 455120.7496 7.3906 4.4170 SMD 1693400 -17.5406 -3.89856 -12.0733 0 -0 179.711 PRESSURE: 1693400 -11685.8 -76.5304 183.411 -76.5304 -11866.3 -197.047 176.484 -193.44 -14005.8 GPRESSURE: 1693400 527.294 56.8272 3.32251 -66.38 432.079 -125.416 179.752 -32.9586 -1859.53 PRESSAVG: 1693400 742.348 5.36351 203.22 5.36351 647.959 -39.668 203.811 -34.12 -1422.09 GPRESSAVG: 1693400 744.245 2.50142 200.429 8.33434 641.181 -34.2318 207.491 -34.8809 -1424.02 ENERGY: 1693400 6401.9722 12265.9680 4987.5161 251.8627 -113590.0909 1178.1456 0.7718 0.0000 35013.1661 -53490.6883 306.7636 -88503.8545 -53303.0077 308.0603 -12519.3094 -300.0518 454736.9759 -10.5956 -12.8635 SMD 1693500 -17.7013 -3.55194 -12.3981 0 -0 292.18 PRESSURE: 1693500 -11172.8 -214.69 167.479 -214.69 -11602.1 -463.384 158.271 -457.127 -13191.8 GPRESSURE: 1693500 1038.82 56.3696 -3.42482 -126.12 830.768 -274.072 74.6125 -323.9 -1254.86 PRESSAVG: 1693500 775.182 -101.133 121.781 -101.133 607.51 -230.792 111.867 -223.438 -1406.8 GPRESSAVG: 1693500 780.18 -97.5753 128.576 -96.3345 607.259 -234.994 112.591 -224.429 -1405.47 ENERGY: 1693500 6315.9995 12166.2839 4923.6771 238.4792 -113677.5126 1195.0031 0.7615 0.0000 35322.6184 -53514.6900 309.4748 -88837.3084 -53325.9495 308.2488 -11988.9206 204.9084 454260.2020 -8.0373 -6.0116 SMD 1693600 -18.1453 -3.50391 -12.0812 0 -0 181.748 PRESSURE: 1693600 -11453.3 -302.859 -71.4016 -302.859 -11427.3 -395.183 -72.9336 -391.076 -13151.6 GPRESSURE: 1693600 685.868 -40.5192 127.561 -129.685 929.124 -70.4272 64.6034 -270.947 -995.674 PRESSAVG: 1693600 771.352 -76.491 142.413 -76.491 543.273 -119.857 138.163 -113.874 -1242.06 GPRESSAVG: 1693600 766.923 -74.3242 151.843 -83.9109 548.383 -116.147 134.879 -116.776 -1243.74 ENERGY: 1693600 6277.1029 12295.4304 4964.3716 233.6879 -113723.5781 1403.1091 1.6493 0.0000 35102.5367 -53445.6903 307.5466 -88548.2269 -53259.4838 308.3317 -12010.7450 206.4393 453604.6159 24.1871 23.8562 SMD 1693700 -18.5043 -4.03189 -12.4415 0 -0 306.582 PRESSURE: 1693700 -11674.5 -55.8663 1.41154 -55.8663 -11572 -424.576 -1.40831 -422.268 -13899.3 GPRESSURE: 1693700 381.721 -12.2615 59.5095 234.976 735.054 -160.588 129.285 -464.742 -1730.13 PRESSAVG: 1693700 734.385 -76.2562 112.747 -76.2562 587.411 -69.9054 111.471 -66.1823 -1374.43 GPRESSAVG: 1693700 736.643 -84.7953 99.4558 -87.7312 579.208 -69.8079 115.667 -66.5629 -1370.95 ENERGY: 1693700 6333.3193 12167.9729 4970.0559 254.8794 -113555.2831 1293.0191 3.1587 0.0000 35130.6505 -53402.2272 307.7929 -88532.8777 -53214.0741 308.4741 -12381.9512 -204.4525 453749.3500 -17.5437 -18.3671 SMD 1693800 -18.2114 -4.29083 -12.4867 0 -0 321.914 PRESSURE: 1693800 -11607.9 -288.772 246.221 -288.772 -11899 -307.134 238.248 -309.017 -13017.7 GPRESSURE: 1693800 815.514 -161.337 69.1784 -326.547 602.672 -181.047 149.276 -152.881 -830.475 PRESSAVG: 1693800 848.586 -170.24 26.6732 -170.24 457.306 -141.536 23.8075 -148.076 -1294.12 GPRESSAVG: 1693800 845.139 -162.959 41.1831 -157.416 467.196 -136.724 19.5764 -146.437 -1294.41 ENERGY: 1693800 6365.9579 12158.7321 4997.4325 243.1801 -113665.4380 1216.6426 2.4601 0.0000 35208.5223 -53472.5106 308.4752 -88681.0329 -53293.7592 308.9246 -12174.8646 195.9038 453154.7922 3.9233 5.9755 SMD 1693900 -17.4229 -4.14163 -11.9086 0 -0 120.77 PRESSURE: 1693900 -11576.8 -97.5947 402.709 -97.5947 -12278.5 -449.782 403.199 -448.776 -13093.9 GPRESSURE: 1693900 679.903 -43.6995 214.848 -220.345 414.793 -126.529 169.008 -204.481 -1108.34 PRESSAVG: 1693900 749.909 -34.135 183.422 -34.135 476.823 -83.345 179.274 -83.1238 -1122.65 GPRESSAVG: 1693900 753.848 -28.5631 175.086 -43.0027 481.689 -90.6107 182.587 -79.8647 -1126.09 ENERGY: 1693900 6434.3858 12199.5693 5007.4075 242.5758 -113438.3358 1154.7016 2.0318 0.0000 34955.2242 -53442.4399 306.2559 -88397.6642 -53260.1220 307.8952 -12316.4003 -4.5481 454527.5128 34.6950 36.4829 SMD 1694000 -17.1869 -3.96336 -11.615 0 -0 18.4219 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1694000 -11388.3 63.6541 445.564 63.6541 -12422.1 -598.76 444.148 -598.606 -13839.4 GPRESSURE: 1694000 825.194 199.691 200.828 -148.265 134.546 -306.173 161.551 -287.563 -1556.37 PRESSAVG: 1694000 770.236 -98.5535 175.252 -98.5535 478.643 -212.617 174.594 -211.252 -1305.34 GPRESSAVG: 1694000 756.988 -90.4555 177.365 -96.4864 472.193 -206.11 173.484 -204.873 -1302.92 TIMING: 1694000 CPU: 9968.15, 0.0229172/step Wall: 9968.15, 0.0229172/step, 35.4261 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1694000 6424.4212 12392.6001 4971.5371 234.9284 -113578.9277 1188.6317 2.8127 0.0000 34879.6967 -53484.2996 305.5942 -88363.9964 -53307.5296 307.3620 -12549.9507 -198.8771 454589.8039 -18.8197 -24.5807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1694000 WRITING COORDINATES TO DCD FILE AT STEP 1694000 WRITING COORDINATES TO RESTART FILE AT STEP 1694000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1694000 FINISHED WRITING RESTART VELOCITIES SMD 1694100 -17.7317 -4.15513 -11.7064 0 -0 49.8245 PRESSURE: 1694100 -10736.1 191.185 363.847 191.185 -12113.1 -282.5 361.795 -279.605 -13488.6 GPRESSURE: 1694100 1104.66 -17.9431 317.007 -110.349 534.36 -145.515 207.042 -29.1458 -1297.56 PRESSAVG: 1694100 932.686 -39.1572 151.071 -39.1572 492.29 -68.9976 151.184 -67.384 -1357.73 GPRESSAVG: 1694100 946.457 -54.08 153.883 -38.8901 483.192 -73.7881 152.63 -71.2376 -1359.26 ENERGY: 1694100 6307.7866 12224.3550 4998.3468 253.7375 -113521.2708 1078.5500 2.5017 0.0000 35202.8687 -53453.1247 308.4256 -88655.9934 -53270.1623 308.0852 -12112.5990 113.8193 454109.0085 22.4152 23.4643 SMD 1694200 -17.5946 -4.04723 -11.629 0 -0 22.5755 PRESSURE: 1694200 -10798.6 -188.857 -259.929 -188.857 -11510.7 -312.16 -257.344 -309.457 -13441 GPRESSURE: 1694200 781.867 -50.3616 -198.698 -84.7861 904.693 19.6942 -248.257 -154.939 -1461.08 PRESSAVG: 1694200 813.779 4.07124 195.452 4.07124 562.25 -205.262 191.26 -203.29 -1341.64 GPRESSAVG: 1694200 812.515 -0.970189 189.818 -0.542372 567.612 -197.285 189.654 -203.432 -1343.14 ENERGY: 1694200 6353.9157 12193.7588 5000.4093 222.0819 -113680.3108 1331.6465 1.5593 0.0000 35182.7661 -53394.1732 308.2495 -88576.9393 -53205.8710 308.2622 -11916.7748 75.1614 453316.4639 11.4622 12.3302 SMD 1694300 -17.4573 -3.64576 -11.7103 0 -0 50.4851 PRESSURE: 1694300 -11015.9 48.0881 152.635 48.0881 -11554.8 -98.167 162.242 -98.0679 -13373.8 GPRESSURE: 1694300 1139.71 -65.1192 299.586 211.559 870.935 96.7583 209.957 27.8793 -1142.31 PRESSAVG: 1694300 810.204 -9.65796 167.867 -9.65796 556.708 -16.1017 173.27 -13.5209 -1379.24 GPRESSAVG: 1694300 817.049 -7.46818 167.118 3.88238 560.34 -25.8056 167.165 -16.3149 -1379.51 ENERGY: 1694300 6250.8346 12275.9425 5013.7779 237.6680 -113585.3172 1147.3172 1.8205 0.0000 35273.7295 -53384.2271 309.0465 -88657.9566 -53200.6069 308.8408 -11981.5133 289.4454 453440.3370 -4.1102 -0.7058 SMD 1694400 -17.7086 -3.81401 -11.2601 0 0 -106.283 PRESSURE: 1694400 -11821.2 171.358 209.359 171.358 -12821.3 -45.0062 221.69 -60.6414 -13765 GPRESSURE: 1694400 513.322 259.457 -30.6866 120.237 -281.741 -105.712 149.045 -227.566 -1787.32 PRESSAVG: 1694400 827.382 -86.6242 125.69 -86.6242 518.318 -89.0771 137.11 -96.14 -1367.73 GPRESSAVG: 1694400 832.076 -79.6582 118.943 -90.8081 517.267 -93.9874 126.893 -93.2076 -1368.45 ENERGY: 1694400 6343.9485 12330.0387 5045.9476 239.1775 -113357.3327 854.5210 2.0971 0.0000 35201.7424 -53339.8601 308.4158 -88541.6025 -53147.6208 308.7030 -12802.4888 -518.5804 453717.9858 -7.3419 -6.3684 SMD 1694500 -17.4348 -3.80091 -11.5987 0 -0 11.0068 PRESSURE: 1694500 -11567.3 -102.47 -39.9002 -102.47 -11707.2 -289.189 -29.1854 -301.238 -13441.4 GPRESSURE: 1694500 647.974 13.0218 -199.805 11.6982 831.945 1.78751 -93.0254 -227.655 -1255.83 PRESSAVG: 1694500 845.068 -56.9201 124.296 -56.9201 596.526 -98.5541 135.873 -112.59 -1371.84 GPRESSAVG: 1694500 840.614 -62.231 121.664 -58.3182 586.452 -86.8161 148.59 -107.969 -1367.84 ENERGY: 1694500 6363.2118 12133.1974 5020.1421 243.5935 -113439.2315 1067.7599 2.0571 0.0000 35247.9449 -53361.3247 308.8206 -88609.2697 -53178.6527 308.6148 -12238.6154 74.6955 453177.8086 23.2521 19.7438 SMD 1694600 -17.3668 -4.24174 -11.921 0 -0 122.627 PRESSURE: 1694600 -11608.5 26.6768 208.15 26.6768 -12142.9 -265.566 216.533 -270.557 -12979.3 GPRESSURE: 1694600 695.792 108.98 311.01 154.583 324.003 -167.001 159.137 -257.776 -1005.59 PRESSAVG: 1694600 773.927 -16.3375 141.161 -16.3375 545.446 -10.5791 152.646 -19.9398 -1341.32 GPRESSAVG: 1694600 766.269 -19.4727 154.546 -11.7469 547.125 -17.5989 146.132 -33.498 -1343.65 ENERGY: 1694600 6373.0391 12270.8817 5033.4553 260.4570 -113619.9907 1199.3201 3.1691 0.0000 35122.8103 -53356.8582 307.7242 -88479.6684 -53174.4243 308.2410 -12243.5825 4.7343 453926.9404 -7.3144 -10.0855 SMD 1694700 -17.3014 -4.62146 -12.228 0 -0 228.92 PRESSURE: 1694700 -11379.1 -74.6423 -67.0792 -74.6423 -11288.5 -177.918 -59.9483 -175.351 -13561.1 GPRESSURE: 1694700 538.484 -99.9946 62.3919 -383.543 803.494 -115.119 -30.9493 -183.572 -1504.72 PRESSAVG: 1694700 681.654 -50.6132 67.3304 -50.6132 519.571 -11.8966 73.0079 -9.36339 -1239.38 GPRESSAVG: 1694700 679.394 -43.4875 61.6741 -59.5142 526.643 -9.79412 84.2502 -11.4303 -1246.74 ENERGY: 1694700 6357.1587 12202.3405 5023.8554 251.1878 -113505.9086 1238.5463 2.8859 0.0000 35051.3039 -53378.6302 307.0977 -88429.9341 -53192.9368 308.6040 -12076.2365 -54.2490 453492.1517 -12.7201 -13.5663 SMD 1694800 -17.3627 -3.96035 -12.3507 0 -0 271.208 PRESSURE: 1694800 -11645.1 41.3942 252.039 41.3942 -11784.7 -89.75 257.173 -83.4086 -13856.3 GPRESSURE: 1694800 245.261 20.8913 276.938 93.6917 318.514 109.158 171.067 -164.77 -1754.58 PRESSAVG: 1694800 712.14 -38.9963 -8.70129 -38.9963 578.638 27.6036 -1.97914 33.6969 -1288.26 GPRESSAVG: 1694800 715.004 -31.727 -9.20357 -40.3593 571.795 29.4504 -9.83223 35.4558 -1283.35 ENERGY: 1694800 6274.9630 12265.7393 5089.6899 244.9814 -113427.5930 933.0226 2.3188 0.0000 35300.5492 -53316.3287 309.2815 -88616.8780 -53127.5858 308.9538 -12428.6952 -396.9361 453494.0230 0.8407 1.1494 SMD 1694900 -17.3811 -3.86589 -12.3351 0 -0 265.439 PRESSURE: 1694900 -11215.5 79.7134 -28.8724 79.7134 -11036.8 374.06 -31.2627 367.868 -13236.9 GPRESSURE: 1694900 881.42 111.37 4.52444 62.6596 1041.57 282.528 -100.71 213.179 -1060.39 PRESSAVG: 1694900 658.599 -52.8613 31.9046 -52.8613 571.645 33.6298 31.9823 35.3746 -1269.34 GPRESSAVG: 1694900 666.842 -57.6647 36.6761 -58.0329 573.204 40.871 32.4384 35.2344 -1268.88 ENERGY: 1694900 6303.0222 12069.6421 5036.5811 246.8664 -113652.2999 1444.2450 1.6876 0.0000 35278.7402 -53271.5152 309.0904 -88550.2554 -53085.1449 308.6581 -11829.7248 287.5336 454052.0997 -13.0336 -9.6122 SMD 1695000 -17.5279 -4.19802 -11.5315 0 0 -14.0766 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1695000 -11519.7 247.446 -179.837 247.446 -11206.5 102.544 -174.929 97.929 -13697.9 GPRESSURE: 1695000 1076.04 310.967 -167.285 35.3084 981.759 -81.5834 -180.904 -132.375 -1283.67 PRESSAVG: 1695000 813.44 36.6014 26.5678 36.6014 551.025 40.5671 27.446 34.1409 -1380.12 GPRESSAVG: 1695000 808.429 41.4319 20.9902 38.6431 556.784 37.4641 25.1251 31.8639 -1374.01 TIMING: 1695000 CPU: 9991.08, 0.0229228/step Wall: 9991.08, 0.0229228/step, 35.4284 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1695000 6279.2204 12135.7910 5070.9863 269.7411 -113969.3065 1654.0184 1.5723 0.0000 35343.4933 -53214.4838 309.6577 -88557.9771 -53030.4479 309.2323 -12141.3656 258.0412 454237.9778 -5.2200 -2.9330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1695000 WRITING COORDINATES TO DCD FILE AT STEP 1695000 WRITING COORDINATES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART VELOCITIES SMD 1695100 -17.3416 -3.85307 -11.9298 0 -0 123.94 PRESSURE: 1695100 -11743.2 -313.504 181.658 -313.504 -11719 80.8909 189.537 74.5367 -13896.3 GPRESSURE: 1695100 934.918 -324.615 51.254 -178.986 732.448 242.411 -11.794 279.44 -1378.45 PRESSAVG: 1695100 753.518 -54.2779 0.900799 -54.2779 613.289 10.1667 8.0046 6.51146 -1459.79 GPRESSAVG: 1695100 756.489 -61.4316 8.00978 -50.6895 618.478 5.3422 4.99965 10.8401 -1464.62 ENERGY: 1695100 6388.2951 12294.8377 5043.9485 244.0019 -114045.3487 1559.9485 1.1348 0.0000 35316.0114 -53197.1706 309.4169 -88513.1820 -53009.3833 310.1064 -12452.8139 96.3058 453678.9917 -30.9951 -29.8832 SMD 1695200 -17.4994 -3.84901 -11.7821 0 -0 72.2858 PRESSURE: 1695200 -11993.5 -16.3326 -409.472 -16.3326 -11972.9 -68.2923 -398.339 -64.9401 -13640.7 GPRESSURE: 1695200 386.953 126.68 -450.954 86.6248 570.572 -77.8115 -225.793 -198.688 -1672.61 PRESSAVG: 1695200 726.056 89.2076 -92.9146 89.2076 716.058 -9.2906 -83.6496 -11.4619 -1309.15 GPRESSAVG: 1695200 719.229 97.4829 -92.377 93.1926 710.352 -10.1079 -63.1426 -7.86447 -1309.4 ENERGY: 1695200 6446.2451 12229.4984 5126.3982 228.4212 -113582.7380 1175.7340 1.3186 0.0000 35279.4433 -53095.6790 309.0965 -88375.1223 -52910.6530 309.7887 -12535.6991 -238.3611 453898.2676 44.3202 40.0594 LDB: ============= START OF LOAD BALANCING ============== 10003.2 LDB: ============== END OF LOAD BALANCING =============== 10003.2 SMD 1695300 -18.1651 -3.89102 -11.9692 0 -0 136.958 PRESSURE: 1695300 -10822.7 45.487 -19.4803 45.487 -11254.4 -189.954 -13.6208 -194.748 -13294.6 GPRESSURE: 1695300 1321.36 183.167 -122.138 159.475 713.831 -258.123 -114.08 -33.6762 -1125.27 PRESSAVG: 1695300 672.015 -41.5038 -7.75239 -41.5038 593.49 -4.92069 1.47698 -7.55743 -1314.57 GPRESSAVG: 1695300 667.508 -49.107 -2.96413 -47.5349 599.17 -4.83176 -20.9977 -7.25238 -1314.6 ENERGY: 1695300 6335.3331 12285.0359 5060.9440 260.8029 -114008.1255 1453.4877 2.1254 0.0000 35439.0404 -53171.3560 310.4948 -88610.3964 -52990.2270 309.5397 -11790.5274 303.3077 453001.6840 -16.3555 -15.9729 LDB: ============= START OF LOAD BALANCING ============== 10005.5 LDB: TIME 10005.5 LOAD: AVG 1.50366 MAX 1.54854 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22425 LDB: TIME 10005.5 LOAD: AVG 1.50366 MAX 1.54854 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22425 LDB: ============== END OF LOAD BALANCING =============== 10005.5 SMD 1695400 -18.4983 -3.495 -12.0939 0 -0 179.899 PRESSURE: 1695400 -11565.3 -49.4014 -122.836 -49.4014 -11786.2 -84.3627 -113.32 -90.2066 -13426.1 GPRESSURE: 1695400 822.97 -53.2117 -27.67 -30.3795 817.918 -108.668 147.212 -87.8145 -1038.51 PRESSAVG: 1695400 653.599 6.01654 -51.2209 6.01654 642.208 -43.6797 -43.2481 -49.5106 -1353.74 GPRESSAVG: 1695400 662.207 -3.01537 -55.5443 10.3729 633.475 -45.5416 -36.8434 -39.7811 -1349.96 ENERGY: 1695400 6360.6570 12264.6732 5063.2679 245.5437 -113849.0854 1369.7610 1.6409 0.0000 35264.6852 -53278.8565 308.9672 -88543.5417 -53092.5445 309.2111 -12259.2018 200.7942 453701.2640 -19.3100 -18.0915 SMD 1695500 -18.1262 -3.37697 -12.1898 0 -0 212.895 PRESSURE: 1695500 -11772.8 -437.513 86.8896 -437.513 -11902.9 43.741 98.1403 40.5634 -13904.6 GPRESSURE: 1695500 280.829 -170.016 87.6689 -115.786 545.659 67.4111 134.409 -113.908 -1624.3 PRESSAVG: 1695500 774.38 -121.936 29.7481 -121.936 706.635 42.1457 40.3894 39.6839 -1365.97 GPRESSAVG: 1695500 768.429 -125.104 30.0829 -110.942 708.134 51.43 44.2988 17.3306 -1369.04 ENERGY: 1695500 6463.2725 12305.8941 5038.5591 248.8855 -113836.4784 1130.9557 2.5121 0.0000 35324.6394 -53321.7600 309.4925 -88646.3994 -53137.4859 309.3469 -12526.7841 -265.9374 453612.7807 38.3485 35.8422 SMD 1695600 -17.6612 -3.80014 -12.1268 0 -0 190.645 PRESSURE: 1695600 -11165.4 -143.462 -44.8758 -143.462 -11118.9 134.305 -32.531 140.334 -12942.4 GPRESSURE: 1695600 1004.1 -89.976 -11.6909 -121.052 1304.47 113.395 170.517 192.491 -772.344 PRESSAVG: 1695600 595.59 -109.096 -16.9267 -109.096 649.17 5.84911 -4.98494 6.88889 -1212.78 GPRESSAVG: 1695600 603.959 -107.612 -20.4312 -120.628 650.917 -0.495362 -6.99195 11.8969 -1221.11 ENERGY: 1695600 6345.7675 12219.0307 5109.5466 262.2679 -113579.2246 1203.8185 3.2435 0.0000 35189.3581 -53246.1916 308.3073 -88435.5498 -53061.1327 309.4286 -11742.2592 512.0733 452974.3665 10.6597 11.2545 SMD 1695700 -17.1667 -4.2908 -11.616 0 -0 12.8584 PRESSURE: 1695700 -11632.1 -119.073 55.5801 -119.073 -11537.7 208.84 72.0681 195.131 -13889 GPRESSURE: 1695700 1044.39 16.6545 22.2681 -5.66202 836.999 5.52446 -57.7999 278.607 -1489.34 PRESSAVG: 1695700 754.195 -77.6958 27.6642 -77.6958 710.521 13.8568 42.9318 13.7055 -1515.71 GPRESSAVG: 1695700 755.693 -73.4289 37.1951 -74.4111 710.821 9.52438 34.6022 19.6418 -1508.87 ENERGY: 1695700 6366.1131 12283.5525 5046.5249 245.1550 -113949.0362 1358.0141 3.7261 0.0000 35398.1913 -53247.7592 310.1369 -88645.9505 -53062.0507 309.6789 -12352.9161 130.6831 452381.5619 -16.9972 -14.1195 SMD 1695800 -16.8493 -4.44754 -11.8215 0 -0 83.8939 PRESSURE: 1695800 -11291.8 57.7419 -51.7301 57.7419 -11163.3 -321.71 -41.1608 -329.313 -13026.3 GPRESSURE: 1695800 1120.54 93.3408 -60.1563 21.7452 760.017 -390.246 166.686 -307.201 -1061.21 PRESSAVG: 1695800 677.163 -51.6922 -9.10133 -51.6922 793.431 -34.7254 3.21554 -45.8146 -1446.31 GPRESSAVG: 1695800 678.103 -42.6361 -10.7097 -56.049 794.191 -36.3211 9.76384 -40.032 -1452.51 ENERGY: 1695800 6326.4361 12357.5916 5106.2335 264.7705 -113445.2911 1101.3285 2.9539 0.0000 35018.0909 -53267.8862 306.8067 -88285.9771 -53079.7437 309.6773 -11827.1350 273.1151 453295.8077 8.0961 6.5958 SMD 1695900 -17.0776 -4.39993 -12.1579 0 -0 200.419 PRESSURE: 1695900 -12056.9 188.815 329.497 188.815 -11361.3 -75.3864 329.852 -75.7212 -13663.1 GPRESSURE: 1695900 434.222 226.126 79.3696 103.367 915.984 -82.6341 186.457 -291.393 -1499.07 PRESSAVG: 1695900 638.611 160.663 56.6154 160.663 768.085 -17.3034 62.4503 -24.2363 -1393.7 GPRESSAVG: 1695900 637.772 158.185 48.0615 161.194 762.558 -8.6237 67.2341 -33.0557 -1388.51 ENERGY: 1695900 6413.9131 12266.1784 5085.3925 251.8611 -113744.7370 1170.7256 2.3771 0.0000 35454.1940 -53100.0952 310.6276 -88554.2892 -52915.4022 309.7016 -12360.4022 -49.6221 453406.3697 4.3331 3.9401 SMD 1696000 -17.4905 -4.09673 -12.1518 0 -0 197.956 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1696000 -11533.2 75.2656 403.179 75.2656 -11787.5 -106.026 407.005 -107.873 -13641.4 GPRESSURE: 1696000 543.34 79.5729 142.795 178.18 607.182 -79.6314 206.503 -162.782 -1560.15 PRESSAVG: 1696000 630.818 151.732 49.8846 151.732 749.166 -32.5561 51.9385 -34.0393 -1434.62 GPRESSAVG: 1696000 624.727 152.886 50.0453 150.518 756.207 -42.7843 48.8029 -34.944 -1435 TIMING: 1696000 CPU: 10013.9, 0.022804/step Wall: 10013.9, 0.022804/step, 35.2384 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1696000 6395.5185 12327.9522 5108.4905 232.2865 -113434.2020 1112.9900 2.9266 0.0000 35208.4140 -53045.6237 308.4742 -88254.0377 -52850.3669 310.3662 -12320.7363 -136.5438 454472.2236 -18.2102 -18.0217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1696000 WRITING COORDINATES TO DCD FILE AT STEP 1696000 WRITING COORDINATES TO RESTART FILE AT STEP 1696000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1696000 FINISHED WRITING RESTART VELOCITIES SMD 1696100 -17.5699 -3.91583 -11.9343 0 -0 122.025 PRESSURE: 1696100 -11597.7 101.366 32.604 101.366 -11321.8 -42.0034 33.474 -47.4902 -13904.9 GPRESSURE: 1696100 698.741 214.373 85.5624 121.643 709.127 -165.519 22.6946 -64.6309 -1583.69 PRESSAVG: 1696100 691.245 121.453 112.828 121.453 703.559 34.8153 114.609 27.2733 -1333.84 GPRESSAVG: 1696100 691.683 114.452 111.263 123.302 695.741 45.9169 116.386 29.9714 -1332.55 ENERGY: 1696100 6465.5995 12211.3506 5087.4110 265.5805 -113450.8490 1130.2601 2.6270 0.0000 35207.3911 -53080.6293 308.4653 -88288.0204 -52901.0894 310.6559 -12274.7999 -58.6060 453901.1894 20.3207 18.2918 SMD 1696200 -17.5759 -3.4975 -11.7329 0 -0 51.7418 PRESSURE: 1696200 -11385.9 4.04853 -4.25626 4.04853 -11659.5 -317.266 -2.94587 -321.599 -13439.4 GPRESSURE: 1696200 798.56 -20.1512 51.3164 -159.82 708.037 -245.621 125.322 -162.272 -1073.02 PRESSAVG: 1696200 662.792 -0.151932 88.2231 -0.151932 698.573 -79.0065 89.5437 -83.8066 -1404.54 GPRESSAVG: 1696200 668.609 8.96932 97.3589 1.9793 691.61 -82.6956 90.5492 -79.1191 -1402.85 ENERGY: 1696200 6438.8510 12169.4275 5048.2417 241.5299 -113735.7515 1262.1221 3.0730 0.0000 35509.8055 -53062.7008 311.1148 -88572.5063 -52880.6339 310.6194 -12161.5972 144.5262 453822.2201 -14.3902 -14.2093 SMD 1696300 -17.4265 -3.38855 -11.4887 0 0 -33.4583 PRESSURE: 1696300 -11425.5 217.28 89.8835 217.28 -11508 -148.606 94.3749 -158.684 -13464.1 GPRESSURE: 1696300 610.48 46.7176 65.8412 66.6555 725.104 -186.611 -60.3173 -156.459 -1318.32 PRESSAVG: 1696300 795.877 -19.5645 85.0941 -19.5645 599.497 -32.1432 88.5168 -38.8245 -1261.31 GPRESSAVG: 1696300 791.084 -23.6938 85.6325 -23.4732 614.964 -27.8603 96.4511 -45.5774 -1267.87 ENERGY: 1696300 6355.8313 12158.6209 5069.9690 238.6598 -113418.6682 1002.3247 3.2056 0.0000 35473.5493 -53116.5077 310.7972 -88590.0569 -52929.1176 310.2906 -12132.5398 5.7545 453653.3225 44.6871 46.0607 SMD 1696400 -17.3132 -3.5923 -12.2215 0 -0 220.763 PRESSURE: 1696400 -11077.1 -346.72 259.56 -346.72 -11350.2 407.972 258.211 395.451 -13539.6 GPRESSURE: 1696400 826.483 -256.303 206.571 -427.852 785.085 118.569 167.026 196.527 -1308.07 PRESSAVG: 1696400 698.172 1.95945 159.563 1.95945 557.18 3.07544 159.309 -8.6126 -1344.43 GPRESSAVG: 1696400 701.62 4.20796 150.376 9.41002 546.817 -4.49945 146.169 -12.2175 -1334.9 ENERGY: 1696400 6391.6562 12175.6436 5075.4924 253.0270 -113436.5300 1012.5060 2.6105 0.0000 35354.0576 -53171.5368 309.7503 -88525.5944 -52982.2352 310.0258 -11988.9574 101.1673 453712.2592 -29.6936 -28.8209 SMD 1696500 -17.7966 -3.7275 -12.1443 0 -0 193.602 PRESSURE: 1696500 -11691.9 -213.327 380.353 -213.327 -12018.5 -252.116 375.788 -274.019 -13676.7 GPRESSURE: 1696500 546.543 -133.619 336.507 -298.351 454.7 -156.667 247.638 -137.081 -1294.16 PRESSAVG: 1696500 698.66 -35.1098 209.013 -35.1098 610.861 45.6183 204.073 32.7242 -1312.48 GPRESSAVG: 1696500 708.62 -34.5008 210.134 -41.3664 610.934 46.5092 203.704 41.1662 -1318.25 ENERGY: 1696500 6432.8268 12393.1948 5070.3924 271.0831 -113531.0962 1042.3140 2.2811 0.0000 35198.9518 -53120.0522 308.3913 -88319.0040 -52936.2254 310.2300 -12462.3557 -97.6385 454602.9723 -0.9857 0.4345 SMD 1696600 -18.0142 -3.59549 -12.177 0 -0 204.608 PRESSURE: 1696600 -11276.7 -307.325 471.454 -307.325 -11388.4 -23.3667 471.008 -32.6594 -13114 GPRESSURE: 1696600 990.412 -170.066 413.011 -303.778 1166.59 60.9045 258.04 11.2166 -821.65 PRESSAVG: 1696600 697.835 1.37626 161.513 1.37626 521.068 35.5957 158.788 22.9592 -1301.23 GPRESSAVG: 1696600 694.231 9.2527 159.274 -9.33282 531.694 39.5159 161.956 20.5085 -1301.91 ENERGY: 1696600 6404.5643 12271.0207 5108.6687 251.5306 -113357.6325 1113.2373 2.1558 0.0000 34995.9920 -53210.4631 306.6131 -88206.4551 -53024.6848 308.3694 -11926.3751 445.1161 454117.6012 -27.4408 -25.3287 SMD 1696700 -17.9942 -3.68367 -11.8323 0 -0 84.5211 PRESSURE: 1696700 -11476 -176.561 362.224 -176.561 -11301.7 -63.8973 362.792 -72.5466 -14141.8 GPRESSURE: 1696700 604.211 -64.4788 28.0905 -91.44 614.99 64.6839 198.429 15.5137 -1934.24 PRESSAVG: 1696700 830.071 6.70877 221.703 6.70877 518.329 184.092 221.982 176.111 -1308.54 GPRESSAVG: 1696700 810.824 -5.89101 221.493 14.2723 519.383 176.705 223.486 185.517 -1312.78 ENERGY: 1696700 6366.8045 12198.8157 5073.7523 259.0551 -113183.0821 904.9991 2.8791 0.0000 35162.5879 -53214.1884 308.0727 -88376.7762 -53025.4866 308.3501 -12306.4868 -238.3460 455146.9190 13.2860 5.8102 SMD 1696800 -17.3067 -4.09166 -12.0311 0 -0 153.219 PRESSURE: 1696800 -11711.7 247.765 106.111 247.765 -11812.8 270.378 100.913 265.075 -14333 GPRESSURE: 1696800 406.842 254.749 -96.9762 271.31 353.249 273.939 81.8596 190.877 -1902.4 PRESSAVG: 1696800 737.225 -10.5812 96.6222 -10.5812 733.67 121.582 93.6039 111.994 -1544.14 GPRESSAVG: 1696800 746.2 -15.3715 107.269 -1.59565 725.778 124.114 87.5257 102.126 -1538.11 ENERGY: 1696800 6379.9630 12259.2596 4993.1175 246.5567 -113307.7791 996.3511 3.4771 0.0000 35330.6472 -53098.4068 309.5452 -88429.0540 -52914.3207 309.0689 -12619.1798 -380.7694 455260.0109 -24.4162 -22.0440 SMD 1696900 -16.5216 -4.39393 -11.925 0 -0 116.034 PRESSURE: 1696900 -10984.4 5.46391 230.308 5.46391 -10504.3 5.722 236.365 6.8441 -13100.2 GPRESSURE: 1696900 1260.15 51.153 113.263 214.04 1411.2 -115.994 312.189 -16.3974 -665.726 PRESSAVG: 1696900 745.878 13.3585 146.286 13.3585 710.732 56.7765 147.518 54.8388 -1469.13 GPRESSAVG: 1696900 758.402 15.8866 133.988 5.77825 711.259 61.0227 152.866 52.2964 -1476.18 ENERGY: 1696900 6332.2443 12351.5551 5037.9915 230.5088 -113639.7662 1447.8090 4.3827 0.0000 35123.2696 -53112.0052 307.7282 -88235.2748 -52932.9012 308.7716 -11529.6480 668.5395 454695.8110 -4.1726 -2.1717 SMD 1697000 -16.4839 -4.48646 -11.8558 0 -0 91.6461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1697000 -11806.7 -311.78 184.533 -311.78 -11944.8 49.1539 196.241 44.9584 -14296.9 GPRESSURE: 1697000 385.669 -249.918 215.146 -193.075 297.505 67.8871 170.896 335.465 -1824.39 PRESSAVG: 1697000 711.781 -87.8793 205.176 -87.8793 740.536 13.8334 213.894 10.6448 -1343.95 GPRESSAVG: 1697000 705.746 -90.1897 217.642 -83.0071 749.378 6.44036 221.878 18.7483 -1341.12 TIMING: 1697000 CPU: 10036.7, 0.0228579/step Wall: 10036.7, 0.0228579/step, 35.3155 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1697000 6391.2770 12176.2115 5041.3529 243.8559 -113715.2577 1142.8364 2.6927 0.0000 35630.8051 -53086.2262 312.1750 -88717.0313 -52895.2060 309.7671 -12682.7984 -380.4045 455226.7579 36.1231 38.0016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1697000 WRITING COORDINATES TO DCD FILE AT STEP 1697000 WRITING COORDINATES TO RESTART FILE AT STEP 1697000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1697000 FINISHED WRITING RESTART VELOCITIES SMD 1697100 -16.9118 -4.65025 -11.8165 0 -0 77.6333 PRESSURE: 1697100 -11257 -58.7608 -130.102 -58.7608 -11723.1 202.502 -117.764 197.602 -13968.5 GPRESSURE: 1697100 813.614 -177.294 -43.2772 62.0096 508.195 152.592 -30.6956 -47.9775 -1530.88 PRESSAVG: 1697100 793.781 10.9718 112.744 10.9718 594.674 -9.29009 123.854 -13.2832 -1438.16 GPRESSAVG: 1697100 784.802 8.03009 106.835 13.6092 594.629 -8.10071 119.801 -12.1335 -1436.55 ENERGY: 1697100 6495.5407 12328.1271 5093.5229 252.0980 -113664.9991 1299.4309 3.7624 0.0000 35103.7759 -53088.7412 307.5575 -88192.5170 -52912.1436 309.8128 -12316.2144 -69.6908 455075.6045 -16.5678 -19.0391 SMD 1697200 -16.9145 -3.87523 -11.8161 0 -0 77.1586 PRESSURE: 1697200 -12022.4 -58.6361 -299.129 -58.6361 -11475.1 17.4585 -296.251 9.47167 -14101.4 GPRESSURE: 1697200 568.901 102.893 -197.394 68.0248 546.338 87.0827 -279.386 52.7162 -1581.12 PRESSAVG: 1697200 708.241 41.7436 57.7245 41.7436 775.862 -197.912 63.5091 -203.199 -1386.73 GPRESSAVG: 1697200 721.02 44.7642 56.1385 45.5414 764.022 -188.369 59.1723 -205.078 -1389.33 ENERGY: 1697200 6474.7049 12206.1914 5071.5597 250.7499 -113538.0946 1205.5381 3.7124 0.0000 35131.4480 -53194.1903 307.7999 -88325.6383 -53014.4196 309.9134 -12532.9631 -155.2946 454811.5806 32.4587 31.9022 SMD 1697300 -17.021 -3.73838 -11.7742 0 -0 62.2403 PRESSURE: 1697300 -12053.1 223.403 12.4337 223.403 -11809 132.217 14.7832 126.406 -13289.5 GPRESSURE: 1697300 455.095 116.007 87.2845 158.373 545.336 224.247 8.38744 148.924 -1330.5 PRESSAVG: 1697300 637.744 62.3638 -43.3037 62.3638 663.947 9.71085 -40.125 1.20767 -1317.93 GPRESSAVG: 1697300 634.44 65.3252 -49.1803 51.0899 666.536 3.52817 -40.0005 -4.40759 -1328.85 ENERGY: 1697300 6411.5248 12225.1095 5010.2032 238.3104 -113536.0956 1216.2835 2.1680 0.0000 35099.2931 -53333.2031 307.5182 -88432.4962 -53155.1396 308.3606 -12383.8523 -110.0224 455346.8631 -5.4131 -9.2902 SMD 1697400 -16.9201 -4.41901 -11.9498 0 -0 122.907 PRESSURE: 1697400 -11168.8 61.3419 -240.44 61.3419 -11472.3 10.4608 -247.372 8.38611 -13399.7 GPRESSURE: 1697400 1121.87 42.7178 -101.924 149.23 925.08 51.6435 -151.74 196.873 -1210.42 PRESSAVG: 1697400 705.145 69.7025 39.9326 69.7025 611.603 -5.20113 37.7066 -7.97894 -1278.49 GPRESSAVG: 1697400 701.51 63.9215 44.0128 75.223 610.349 -8.5552 37.3501 -3.27562 -1270.08 ENERGY: 1697400 6334.2473 12312.2352 5066.7925 251.0997 -113755.9154 1340.6614 2.5218 0.0000 35197.2130 -53251.1446 308.3761 -88448.3576 -53070.6862 308.4147 -12013.5803 278.8427 454702.6924 12.7520 13.9262 SMD 1697500 -17.2359 -4.36329 -12.1626 0 -0 196.491 PRESSURE: 1697500 -10995 17.9048 111.589 17.9048 -11998.3 182.506 102.562 182.758 -13813.9 GPRESSURE: 1697500 961.615 42.0317 34.4904 -109.842 524.744 52.5619 165.41 -54.122 -1633.59 PRESSAVG: 1697500 799.382 30.6315 -53.5186 30.6315 520.881 67.1336 -61.7658 64.6573 -1294.07 GPRESSAVG: 1697500 795.732 42.909 -49.1207 31.0469 528.553 68.7574 -58.0156 62.0915 -1292.97 ENERGY: 1697500 6367.3602 12246.2294 5055.1054 236.9685 -113332.3614 1116.5855 3.9793 0.0000 35069.5033 -53236.6299 307.2572 -88306.1331 -53057.1207 308.7361 -12269.0710 -49.0770 454709.8490 8.7300 10.4369 SMD 1697600 -17.9545 -3.7267 -12.1391 0 -0 187.993 PRESSURE: 1697600 -11314.9 321.51 -45.4868 321.51 -11972.1 -61.6019 -43.2943 -61.8338 -13221.5 GPRESSURE: 1697600 657.723 244.462 -122.253 286.758 322.951 -80.5529 -55.4647 -102.121 -1133.68 PRESSAVG: 1697600 757.852 142.738 -116.41 142.738 561.277 1.46948 -119.368 4.38833 -1302.65 GPRESSAVG: 1697600 761.876 137.052 -112.104 142.023 558.945 3.87022 -115.241 11.3905 -1301.9 ENERGY: 1697600 6385.5601 12173.7689 5036.2190 234.9860 -113516.3148 1124.2652 4.1891 0.0000 35291.1994 -53266.1271 309.1995 -88557.3266 -53077.2227 308.5410 -12169.4801 -51.0022 454709.4026 5.4932 6.3075 SMD 1697700 -18.0527 -3.35039 -11.8794 0 -0 97.3927 PRESSURE: 1697700 -11041.1 63.6519 -109.145 63.6519 -11534 68.4916 -108.018 62.4663 -13034.4 GPRESSURE: 1697700 1032.12 92.7899 71.3719 -194.079 910.339 65.7335 65.5714 -160.863 -824.211 PRESSAVG: 1697700 738.416 68.6493 9.53165 68.6493 493.097 -50.4451 12.4479 -58.4914 -1223.18 GPRESSAVG: 1697700 740.491 64.6362 9.59595 72.0445 488.626 -48.3344 -2.83791 -75.3974 -1219.13 ENERGY: 1697700 6342.2940 12272.6818 5032.4985 251.4196 -113593.9479 1279.6120 3.1187 0.0000 35266.8332 -53145.4900 308.9861 -88412.3232 -52965.1923 309.1734 -11869.8483 372.7481 454864.0717 2.7777 3.3303 SMD 1697800 -17.6584 -3.68385 -11.5912 0 0 -3.07415 PRESSURE: 1697800 -11581.9 147.486 102.853 147.486 -11941.3 -244.145 111.823 -257.519 -13560.1 GPRESSURE: 1697800 709.647 165.971 -131.236 37.7408 432.326 -284.365 81.8756 -194.449 -1525.66 PRESSAVG: 1697800 644.873 157.329 18.3194 157.329 573.636 89.6031 23.053 78.7454 -1268.49 GPRESSAVG: 1697800 650.829 170.941 10.411 158.344 575.136 82.2873 33.0134 88.6142 -1278.08 ENERGY: 1697800 6372.3187 12280.8977 5006.2298 258.5640 -113429.6276 1027.2672 3.2344 0.0000 35294.0078 -53187.1079 309.2241 -88481.1157 -52994.7354 309.8752 -12361.0805 -127.8956 455253.2053 -16.6590 -17.3729 SMD 1697900 -17.0426 -4.0336 -11.7661 0 -0 57.3661 PRESSURE: 1697900 -11721.7 10.8961 197.178 10.8961 -11843.5 140.949 197.048 132.923 -13567.8 GPRESSURE: 1697900 586.365 163.585 9.35172 71.0724 871.314 96.6218 77.5568 73.0159 -1424.52 PRESSAVG: 1697900 699.745 263.746 74.4299 263.746 581.981 53.635 82.0202 44.9237 -1288.47 GPRESSAVG: 1697900 696.16 270.013 72.3999 258.576 590.56 61.4906 83.0362 46.0284 -1286.51 ENERGY: 1697900 6457.8064 12145.7369 5004.5918 251.9118 -113516.2984 1248.4284 4.0419 0.0000 35209.7217 -53194.0595 308.4857 -88403.7812 -53008.4136 309.0236 -12377.6603 11.0514 454615.5023 -2.2477 0.0695 SMD 1698000 -17.5708 -3.85142 -11.7073 0 -0 36.5969 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1698000 -11166.3 12.7043 189.503 12.7043 -12174.9 -418.353 191.581 -423.63 -13735.5 GPRESSURE: 1698000 1211.52 109.886 148.213 35.6736 375.046 -197.476 109.895 -219.246 -1414.85 PRESSAVG: 1698000 746.513 110.936 167.194 110.936 551.573 47.3011 169.001 40.465 -1293.99 GPRESSAVG: 1698000 739.909 99.9087 175.291 112.966 553.345 43.0232 157.303 34.5997 -1284.4 TIMING: 1698000 CPU: 10059.6, 0.0228875/step Wall: 10059.6, 0.0228875/step, 35.3548 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1698000 6419.9176 12179.3090 4996.3246 247.7658 -113514.2876 1241.1882 3.4460 0.0000 35215.9597 -53210.3768 308.5403 -88426.3365 -53025.0816 308.9904 -12358.8986 57.2402 454813.1041 1.3663 2.9525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1698000 WRITING COORDINATES TO DCD FILE AT STEP 1698000 WRITING COORDINATES TO RESTART FILE AT STEP 1698000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1698000 FINISHED WRITING RESTART VELOCITIES SMD 1698100 -17.8004 -3.85772 -12.4665 0 -0 299.978 PRESSURE: 1698100 -11618.6 -76.2066 -326.261 -76.2066 -11633.7 -171.612 -329.655 -182.313 -13359.8 GPRESSURE: 1698100 530.21 123.827 -256.473 53.4344 539.199 -32.8459 -136.031 -124.46 -1425.47 PRESSAVG: 1698100 699.393 68.9953 67.4134 68.9953 647.775 -46.8273 65.2901 -54.7469 -1319.09 GPRESSAVG: 1698100 701.074 62.0577 64.823 67.0341 641.194 -45.7828 77.0398 -47.4694 -1325.91 ENERGY: 1698100 6362.4561 12293.1999 4995.0155 261.7324 -113575.0536 1143.1782 4.2932 0.0000 35376.4835 -53138.6948 309.9467 -88515.1783 -52949.9323 309.2670 -12204.0671 -118.6856 453910.6967 9.3587 5.4523 SMD 1698200 -17.5696 -3.74417 -11.9107 0 -0 106.553 PRESSURE: 1698200 -11332.2 134.073 227.771 134.073 -11992.8 -18.0313 221.473 -30.5063 -13572.5 GPRESSURE: 1698200 1080.14 121.374 248.455 10.3993 456.389 -12.5175 54.4587 119.915 -1299.84 PRESSAVG: 1698200 750.858 153.261 6.99127 153.261 629.951 -55.5259 2.22152 -64.4147 -1374.92 GPRESSAVG: 1698200 758.166 144.036 4.68899 155.284 632.177 -61.8112 -3.55859 -67.7725 -1373.62 ENERGY: 1698200 6433.8825 12166.9580 5006.3005 244.9349 -113704.4015 1136.7722 6.3200 0.0000 35498.8057 -53210.4278 311.0185 -88709.2334 -53031.4731 309.7084 -12299.1384 78.8978 452730.5317 1.9647 5.5737 SMD 1698300 -17.5639 -3.75294 -11.8014 0 -0 68.2138 PRESSURE: 1698300 -10991.7 145.508 215.836 145.508 -11689.4 -316.851 207.836 -321.762 -13714.2 GPRESSURE: 1698300 1201.24 186.154 -134.878 -23.6982 889.283 -83.8044 85.0768 -99.534 -1353.62 PRESSAVG: 1698300 810.727 65.7089 -4.34771 65.7089 517.331 -50.6953 -12.0656 -58.8288 -1363.2 GPRESSAVG: 1698300 798.847 74.4666 -1.15033 72.7394 520.02 -38.3174 -13.9947 -62.1784 -1363.18 ENERGY: 1698300 6499.8948 12268.9760 5050.6280 254.0813 -113346.7347 1047.6985 4.0940 0.0000 35016.7958 -53204.5663 306.7954 -88221.3621 -53022.2283 309.1551 -12131.7589 245.6341 453780.4091 -11.7126 -14.7698 SMD 1698400 -17.5407 -3.86914 -11.6839 0 -0 27.0538 PRESSURE: 1698400 -11291.7 229.108 200.205 229.108 -11176.3 -69.5249 197.797 -66.6933 -13088.9 GPRESSURE: 1698400 1024.55 168.594 195.349 174.306 1101.15 -68.9622 111.459 -64.8978 -804.504 PRESSAVG: 1698400 693.674 149.839 4.80408 149.839 556.54 -8.4597 -1.93039 -8.80142 -1280.38 GPRESSAVG: 1698400 690.527 149.239 6.39681 143.565 550.13 -12.4255 2.53432 4.84516 -1283.26 ENERGY: 1698400 6422.1506 12266.9530 4999.1190 270.9759 -113397.6021 1205.3739 3.4496 0.0000 34967.8564 -53261.7239 306.3666 -88229.5802 -53081.1496 308.2192 -11852.3033 440.3988 453816.7400 -10.0542 -14.2006 SMD 1698500 -17.8282 -3.98874 -11.5768 0 0 -10.5027 PRESSURE: 1698500 -11557.7 7.92387 -122.126 7.92387 -11928 84.4395 -117.091 88.6991 -14023.3 GPRESSURE: 1698500 637.691 47.4888 -92.6503 136.312 489.314 288.587 -19.959 130.138 -1701.78 PRESSAVG: 1698500 813.544 90.9621 70.1018 90.9621 672.663 -40.2184 72.3887 -37.9253 -1426.07 GPRESSAVG: 1698500 818.102 103.18 74.7119 87.8509 671.638 -37.3208 74.6819 -43.5292 -1424.48 ENERGY: 1698500 6479.0985 12262.7135 5015.3699 240.1410 -113485.3261 1153.1578 2.4973 0.0000 35129.0403 -53203.3080 307.7788 -88332.3482 -53022.2155 308.4479 -12503.0058 -191.5911 454308.2376 20.0470 21.7529 SMD 1698600 -17.5656 -4.14237 -11.7387 0 -0 45.4207 PRESSURE: 1698600 -11164.2 -18.837 -175.995 -18.837 -10867.3 -18.9092 -167.995 -21.1254 -12854.5 GPRESSURE: 1698600 1102.71 -231.292 -325.593 -84.9893 1372.53 117.814 -194.068 -15.6015 -502.379 PRESSAVG: 1698600 823.273 80.1271 109.682 80.1271 596.93 0.664268 116.13 2.76089 -1497.21 GPRESSAVG: 1698600 821.678 81.3265 109.505 88.0986 597.578 5.36195 116.792 -3.31371 -1487.5 ENERGY: 1698600 6436.5863 12090.1020 5069.2718 238.0939 -113877.2235 1502.5685 2.5171 0.0000 35412.1349 -53125.9491 310.2591 -88538.0839 -52944.1072 309.0457 -11628.6839 657.6196 454391.5283 -25.6690 -22.7480 SMD 1698700 -17.3387 -4.19924 -12.0653 0 -0 158.522 PRESSURE: 1698700 -11919.9 265.096 408.986 265.096 -11979.6 -297.526 411.006 -303.608 -13533.9 GPRESSURE: 1698700 284.718 170.633 24.4089 53.1122 -84.8687 -275.429 444.058 -36.9157 -1717.44 PRESSAVG: 1698700 756.482 58.7484 162.165 58.7484 572.749 63.327 167.694 60.7136 -1300.81 GPRESSAVG: 1698700 756.591 48.644 148.51 55.5612 570.169 62.1557 155.289 72.1105 -1307.36 ENERGY: 1698700 6271.7028 12309.5044 4994.4744 258.3880 -113329.1292 1097.9555 1.6433 0.0000 35242.8481 -53152.6127 308.7759 -88395.4608 -52955.8049 309.0202 -12477.8052 -505.8648 455719.3961 9.4723 6.4666 SMD 1698800 -17.2721 -4.70194 -11.8654 0 -0 88.7415 PRESSURE: 1698800 -11335.5 88.9578 -255.161 88.9578 -11511.1 165.849 -248.1 160.529 -13655.2 GPRESSURE: 1698800 785.276 24.5946 -261.282 52.8186 765.449 -231.128 -70.4515 -19.5721 -1503.41 PRESSAVG: 1698800 803.412 19.0572 135.412 19.0572 539.383 39.2287 137.301 31.1097 -1300.09 GPRESSAVG: 1698800 808.371 20.9127 141.38 20.3558 539.88 31.43 146.162 18.9022 -1294.97 ENERGY: 1698800 6304.8124 12177.7983 5020.8451 275.9748 -113467.0332 1136.1003 2.5731 0.0000 35389.2632 -53159.6661 310.0587 -88548.9292 -52970.2085 308.7692 -12167.2756 15.7709 455529.6902 14.2339 17.7591 SMD 1698900 -16.6597 -4.46888 -11.7963 0 -0 64.356 PRESSURE: 1698900 -11247.7 -68.7502 -57.588 -68.7502 -11931.2 47.8433 -49.843 39.6895 -13917.5 GPRESSURE: 1698900 654.182 214.17 -10.3228 87.5594 99.2235 163.532 1.43153 67.4268 -1948.39 PRESSAVG: 1698900 743.652 30.9405 29.6162 30.9405 585.07 135.854 38.7227 127.505 -1319.01 GPRESSAVG: 1698900 739.846 39.4572 29.3725 31.6937 589.548 135.83 40.5009 132.121 -1315.47 ENERGY: 1698900 6353.7361 12140.6794 5042.4234 250.4252 -113099.7031 949.7073 2.4650 0.0000 35232.1597 -53128.1070 308.6823 -88360.2667 -52930.7261 309.2471 -12365.4455 -398.3286 457424.1751 3.2386 4.6419 SMD 1699000 -17.1958 -4.02531 -11.5963 0 0 -5.44344 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1699000 -11714.2 238.352 207.228 238.352 -11368.4 276.926 213.764 270.786 -13756.8 GPRESSURE: 1699000 556.848 314.463 199.817 269.169 691.979 324.889 133.775 -10.1233 -1435.07 PRESSAVG: 1699000 715.807 71.6068 53.1841 71.6068 633.492 173.085 59.2776 163.525 -1343.72 GPRESSAVG: 1699000 727.048 72.2149 60.5003 64.6466 629.701 169.153 55.4367 164.693 -1356.76 TIMING: 1699000 CPU: 10082.5, 0.0228873/step Wall: 10082.5, 0.0228873/step, 35.3482 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1699000 6402.5281 12194.5029 4984.8438 233.4406 -113402.6635 1188.3505 2.8336 0.0000 35226.2811 -53169.8831 308.6308 -88396.1642 -52989.4892 309.0920 -12279.7958 -62.0797 455220.5474 1.8599 -0.0038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1699000 WRITING COORDINATES TO DCD FILE AT STEP 1699000 WRITING COORDINATES TO RESTART FILE AT STEP 1699000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1699000 FINISHED WRITING RESTART VELOCITIES SMD 1699100 -17.3719 -3.83731 -12.2649 0 -0 226.467 PRESSURE: 1699100 -10928.9 -15.6492 -55.9385 -15.6492 -11818 172.907 -51.9881 177.313 -13380.1 GPRESSURE: 1699100 1300 -32.4672 -28.6586 -129.923 692.838 -85.6589 25.8797 165.821 -914.551 PRESSAVG: 1699100 772.937 107.695 33.1496 107.695 610.025 99.7201 40.0705 98.4472 -1355.1 GPRESSAVG: 1699100 773.417 95.3792 25.1444 109.612 615.394 99.6719 36.055 92.8626 -1351.29 ENERGY: 1699100 6377.4082 12253.2667 4980.7391 235.1997 -113618.7994 1280.6833 3.0882 0.0000 35234.8713 -53253.5427 308.7060 -88488.4141 -53070.4311 309.4160 -12042.3243 359.4297 454233.4910 9.2868 12.5062 SMD 1699200 -17.2425 -4.12424 -12.5456 0 -0 323.649 PRESSURE: 1699200 -11420.7 241.419 48.1025 241.419 -12204.5 -180.953 52.2556 -187.728 -13915.3 GPRESSURE: 1699200 882.612 141.261 -77.7603 195.445 125.43 -338.963 152.289 -267.519 -1744.31 PRESSAVG: 1699200 761.905 106.305 68.419 106.305 690.381 87.7767 70.8164 87.3406 -1416.24 GPRESSAVG: 1699200 754.502 111.053 69.1149 103.56 695.615 88.3892 70.1441 87.7207 -1412.05 ENERGY: 1699200 6410.2240 12120.9541 5023.7540 249.9109 -113647.4061 1210.7511 3.5858 0.0000 35284.6397 -53343.5865 309.1421 -88628.2261 -53158.8457 309.1935 -12513.5100 -245.4231 454566.3807 12.0146 12.6877 LDB: ============= START OF LOAD BALANCING ============== 10094.7 LDB: ============== END OF LOAD BALANCING =============== 10094.8 SMD 1699300 -17.2888 -4.20101 -11.9125 0 -0 103.365 PRESSURE: 1699300 -12044.2 311.032 -40.5889 311.032 -11478.6 181.977 -29.5124 185.73 -13711.1 GPRESSURE: 1699300 449.454 142.476 -141.714 78.306 705.753 102.746 -150.624 -9.81653 -1533.49 PRESSAVG: 1699300 634.02 14.5326 -7.74478 14.5326 769.936 140.655 0.576283 138.579 -1372.22 GPRESSAVG: 1699300 632.051 16.277 -3.66205 13.1743 753.564 151.592 0.633681 131.21 -1372.88 ENERGY: 1699300 6422.6688 12304.1098 5001.1836 241.8626 -113357.2076 1160.3368 2.8960 0.0000 35035.4903 -53188.6597 306.9592 -88224.1500 -53004.3994 309.0592 -12411.2841 -126.0953 455083.0087 10.5788 4.2439 LDB: ============= START OF LOAD BALANCING ============== 10097 LDB: TIME 10097 LOAD: AVG 1.51219 MAX 1.56028 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23178 LDB: TIME 10097 LOAD: AVG 1.51219 MAX 1.56028 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23178 LDB: ============== END OF LOAD BALANCING =============== 10097.1 SMD 1699400 -17.2566 -3.76138 -12.1074 0 -0 170.709 PRESSURE: 1699400 -11293.4 380.458 225.263 380.458 -12004.1 165.603 232.379 174.149 -13139.3 GPRESSURE: 1699400 968.738 110.036 -108.766 -53.8257 450.126 57.8829 40.5433 171.558 -1030.24 PRESSAVG: 1699400 649.075 69.5433 42.1768 69.5433 569.147 135.088 51.0253 139.779 -1219.06 GPRESSAVG: 1699400 652.533 67.0345 38.5277 74.245 575.303 139.25 51.4442 146.873 -1224.67 ENERGY: 1699400 6379.8980 12158.1310 5040.3305 243.4311 -113421.3304 1325.5343 3.9157 0.0000 35046.1151 -53223.9747 307.0523 -88270.0898 -53040.1336 308.1932 -12145.6312 129.5407 454659.6239 -0.2806 1.0548 SMD 1699500 -17.9314 -3.46418 -12.1366 0 -0 180.52 PRESSURE: 1699500 -11591.2 242.87 145.73 242.87 -11670.1 188.78 144.727 209.742 -13281.2 GPRESSURE: 1699500 565.872 -21.0955 118.657 200.727 718.628 -26.9271 35.8813 51.4524 -1416.06 PRESSAVG: 1699500 690.54 57.7349 66.9494 57.7349 555.452 103.967 69.7782 121.647 -1267.68 GPRESSAVG: 1699500 682.085 57.7799 73.3445 54.0436 558.1 95.2366 73.1252 116.331 -1269.75 ENERGY: 1699500 6429.6971 12289.2400 5045.8751 251.8143 -113489.5372 1243.5349 4.4937 0.0000 35048.5968 -53176.2853 307.0740 -88224.8822 -52995.6608 308.8880 -12180.8437 -43.8522 453768.6186 -7.2302 -9.8564 SMD 1699600 -18.052 -3.1593 -11.9047 0 -0 99.597 PRESSURE: 1699600 -11357.7 81.3946 432.051 81.3946 -11696.5 20.4403 441.588 38.7898 -12543.9 GPRESSURE: 1699600 818.403 53.5249 311.859 36.1424 779.548 72.4004 120.664 -180.024 -645.884 PRESSAVG: 1699600 772.303 37.2785 52.5749 37.2785 491.869 62.3942 56.9091 81.8047 -1182.58 GPRESSAVG: 1699600 771.125 38.1002 46.6192 35.0236 492.364 58.4369 57.6196 90.8606 -1182.31 ENERGY: 1699600 6399.4965 12204.6340 5065.6308 259.7490 -113678.7321 1412.4815 3.4523 0.0000 35159.5023 -53173.7858 308.0457 -88333.2881 -52997.2709 309.1444 -11866.0196 317.3556 453827.4410 27.1977 27.0607 SMD 1699700 -17.6816 -3.55717 -11.9789 0 -0 125.033 PRESSURE: 1699700 -11762 229.731 -100.855 229.731 -11709.3 232.253 -103.784 245.157 -12971.7 GPRESSURE: 1699700 514.509 21.6704 -3.39215 6.15628 486.379 153.787 -117.229 19.6996 -1055.34 PRESSAVG: 1699700 583.419 -47.7026 66.3505 -47.7026 486.186 50.0883 68.5629 61.7389 -1124.44 GPRESSAVG: 1699700 595.051 -38.4169 68.2743 -37.9458 493.182 53.4746 72.8776 50.1928 -1123 ENERGY: 1699700 6347.2589 12106.8921 5077.3563 241.8995 -113385.3655 1249.1927 2.1813 0.0000 35277.8553 -53082.7294 309.0826 -88360.5847 -52899.0604 309.0859 -12147.6905 -18.1520 453887.3137 -18.2796 -11.5877 SMD 1699800 -17.3186 -3.80378 -12.0758 0 -0 158.359 PRESSURE: 1699800 -11498.8 -277.694 142.501 -277.694 -11923 140.519 142.685 147.749 -12506.8 GPRESSURE: 1699800 877.278 -61.1096 164.255 -166.676 489.83 -132.335 71.4125 118.56 -517.226 PRESSAVG: 1699800 598.133 47.2726 131.711 47.2726 519.16 50.8207 130.989 62.5568 -1105.41 GPRESSAVG: 1699800 595.899 37.6848 134.89 39.7635 517.536 45.3737 121.713 74.7295 -1099.84 ENERGY: 1699800 6370.0107 12297.2933 5095.4976 238.0646 -113309.5124 1103.0565 2.1465 0.0000 35112.3097 -53091.1334 307.6322 -88203.4431 -52907.9604 308.7309 -11976.2257 283.2941 454952.5955 3.9603 4.5309 SMD 1699900 -16.9041 -3.78345 -11.9943 0 -0 129.687 PRESSURE: 1699900 -12114.7 7.10464 -477.649 7.10464 -12232.4 40.2985 -482.363 57.2582 -13489.5 GPRESSURE: 1699900 593.481 165.609 -197.333 166.664 617.033 -137.65 -176.006 -159.185 -1470.16 PRESSAVG: 1699900 692.642 65.6729 -29.3353 65.6729 611.021 93.0624 -31.3061 107.053 -1270.57 GPRESSAVG: 1699900 693.426 69.0969 -28.6402 65.4965 602.301 99.2585 -25.1513 95.51 -1269.11 ENERGY: 1699900 6402.4541 12255.7138 5087.4577 246.9394 -113649.8346 1230.5284 2.0850 0.0000 35350.6557 -53074.0005 309.7205 -88424.6561 -52888.1628 308.9762 -12612.2049 -86.5491 453653.3438 11.0306 8.8734 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1700000 -17.3 -3.75341 -11.9282 0 -0 106.37 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1700000 -12263.3 -322.176 170.431 -322.176 -11821 226.919 169.378 237.544 -13446.9 GPRESSURE: 1700000 120.341 -185.77 20.9715 -284.164 628.945 146.624 -54.134 11.1987 -1358.8 PRESSAVG: 1700000 680.57 -4.66939 12.55 -4.66939 670.535 99.716 11.1829 113.631 -1312.93 GPRESSAVG: 1700000 675.126 -14.4371 5.83958 -1.7422 673.161 95.3469 10.9727 120.467 -1322.25 TIMING: 1700000 CPU: 10105.4, 0.0229283/step Wall: 10105.4, 0.0229283/step, 35.4051 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700000 6433.0931 12313.0426 5098.0687 251.6183 -113253.8168 1007.1802 2.4974 0.0000 35159.7815 -52988.5350 308.0481 -88148.3166 -52801.6038 309.8969 -12510.4122 -203.1707 454958.0708 12.7265 8.6796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700000 WRITING COORDINATES TO DCD FILE AT STEP 1700000 WRITING COORDINATES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART VELOCITIES SMD 1700100 -17.5133 -3.95193 -11.9465 0 -0 112.398 PRESSURE: 1700100 -10790.1 135.385 127.878 135.385 -11545.1 278.636 136.758 283.501 -13537.3 GPRESSURE: 1700100 1292.68 82.322 134.951 -80.2098 782.672 90.5342 42.0366 95.5119 -1409.65 PRESSAVG: 1700100 646.025 -21.0941 26.1659 -21.0941 565.542 -1.16812 30.1668 7.32157 -1169.05 GPRESSAVG: 1700100 634.341 -12.1747 29.6121 -9.8415 564.824 3.05655 20.8831 5.29152 -1167.69 ENERGY: 1700100 6289.4898 12354.8043 5023.6644 240.6404 -113641.0068 1407.2262 3.2440 0.0000 35360.8380 -52961.0998 309.8097 -88321.9377 -52775.7070 309.1970 -11957.4798 221.9016 454005.0070 14.1721 10.4922 SMD 1700200 -17.4496 -4.22061 -12.0552 0 -0 149.79 PRESSURE: 1700200 -11349.7 177.449 163.457 177.449 -11809.2 67.7598 175.519 65.756 -13622 GPRESSURE: 1700200 509.431 149.774 77.2303 398.334 560.316 -60.8419 177.804 -228.369 -1502.1 PRESSAVG: 1700200 651.951 70.656 94.2352 70.656 578.688 123.378 105.591 124.883 -1260.02 GPRESSAVG: 1700200 657.532 75.4477 87.4641 56.2739 576.19 125.938 115 118.781 -1260.8 ENERGY: 1700200 6327.4219 12304.6865 5080.4625 238.7317 -112818.0031 801.4526 3.6857 0.0000 35207.2999 -52854.2623 308.4645 -88061.5622 -52668.3146 309.8293 -12260.2853 -144.1173 455542.5896 -9.7927 -9.0257 SMD 1700300 -17.1835 -3.50641 -12.1497 0 -0 182.265 PRESSURE: 1700300 -11561.1 -57.6795 205.921 -57.6795 -11454.2 81.2241 213.913 79.6454 -13433.7 GPRESSURE: 1700300 812.882 -58.2619 147.317 5.6997 959.267 41.0797 -51.4364 74.2272 -1373.28 PRESSAVG: 1700300 529.399 43.6142 32.6549 43.6142 692.888 4.55544 44.4835 2.70168 -1308.49 GPRESSAVG: 1700300 529.59 35.3022 38.1943 61.3316 695.582 9.15503 35.2652 12.3401 -1307.87 ENERGY: 1700300 6398.9623 12269.9569 5066.6619 262.0505 -113231.7330 1185.5374 3.7932 0.0000 35190.2663 -52854.5046 308.3152 -88044.7709 -52663.3919 309.9942 -12149.6503 132.9548 454519.2644 -28.7330 -27.5662 SMD 1700400 -17.9146 -3.75558 -12.0104 0 -0 133.542 PRESSURE: 1700400 -12046.7 326.576 102.58 326.576 -12251.6 -160.707 100.538 -151.905 -14313.9 GPRESSURE: 1700400 256.119 399.939 15.8706 251.08 -119.158 -229.678 9.32636 -78.0953 -1985.34 PRESSAVG: 1700400 675 56.5317 48.6463 56.5317 662.598 -6.78723 49.6276 -0.681539 -1278.6 GPRESSAVG: 1700400 683.102 62.4815 47.4501 41.5336 662.378 -9.11838 53.874 2.60583 -1283.31 ENERGY: 1700400 6396.0789 12254.6787 5095.4997 259.0622 -113367.6087 1101.5373 3.4209 0.0000 35409.2859 -52848.0451 310.2341 -88257.3310 -52662.1359 310.4632 -12870.7170 -616.1268 456045.9594 19.6656 20.7244 SMD 1700500 -18.1593 -3.93076 -12.2657 0 -0 221.891 PRESSURE: 1700500 -11608.9 -130.222 37.5538 -130.222 -11205.7 -343.394 40.299 -334.975 -13073.2 GPRESSURE: 1700500 746.93 -142.948 -72.4273 129.621 897.346 -326.567 131.133 -145.137 -978.786 PRESSAVG: 1700500 670.148 97.871 129.747 97.871 596.328 -110.414 130.583 -102.171 -1353.37 GPRESSAVG: 1700500 676.091 89.1146 136.263 95.7076 593.861 -114.273 132.757 -103.593 -1349.42 ENERGY: 1700500 6395.0364 12296.7254 5062.0068 242.9342 -113343.7763 1296.0484 3.6917 0.0000 35082.0120 -52965.3214 307.3668 -88047.3334 -52781.2566 308.9496 -11962.6141 221.8301 455282.8952 -28.9636 -26.4903 SMD 1700600 -17.5391 -4.09348 -11.9847 0 -0 123.899 PRESSURE: 1700600 -11936.7 -172.717 -288.038 -172.717 -11579.4 -222.824 -287.305 -215.707 -13445.5 GPRESSURE: 1700600 409.481 -170.313 -205.812 -103.333 612.555 -83.563 -74.9964 -89.7331 -1513.75 PRESSAVG: 1700600 599.873 -41.5475 39.5281 -41.5475 776.548 -57.939 42.0167 -48.4282 -1413.02 GPRESSAVG: 1700600 590.042 -48.2822 39.4818 -42.2996 774.178 -56.9355 39.3197 -49.1837 -1412.78 ENERGY: 1700600 6384.7742 12157.4447 5099.0585 253.1091 -113106.6398 988.6986 2.7676 0.0000 35257.0329 -52963.7542 308.9002 -88220.7870 -52779.6563 308.3981 -12320.5478 -163.9036 455556.1885 -12.1999 -16.1857 SMD 1700700 -17.4003 -3.77259 -11.6056 0 0 -8.12745 PRESSURE: 1700700 -11546.3 60.2273 -128.884 60.2273 -11650.1 -209.385 -122.51 -205.893 -13326.4 GPRESSURE: 1700700 525.971 36.2027 -80.1813 206.493 501.401 -115.515 -84.245 -24.6791 -1171.1 PRESSAVG: 1700700 635.127 -51.4181 6.52518 -51.4181 749.634 -103.842 8.63718 -99.0299 -1339.96 GPRESSAVG: 1700700 632.248 -46.9261 4.94696 -53.0862 739.638 -104.977 18.5008 -103.616 -1336.63 ENERGY: 1700700 6444.5552 12291.0539 5016.4141 244.1938 -113365.9165 1170.9621 1.9609 0.0000 35304.2609 -52892.5155 309.3140 -88196.7764 -52705.7073 309.8197 -12174.2550 -47.9104 454995.7133 14.9327 11.7502 SMD 1700800 -17.2482 -3.69272 -11.5469 0 0 -28.8821 PRESSURE: 1700800 -11458.4 327.601 -19.1821 327.601 -10767 -57.9012 -3.75469 -53.4819 -13194.5 GPRESSURE: 1700800 710.116 264.278 -39.3929 247.251 1245.51 139.282 -161.666 -59.3738 -993.25 PRESSAVG: 1700800 530.652 76.6742 26.4882 76.6742 722.354 -27.4841 38.9263 -23.1174 -1333.1 GPRESSAVG: 1700800 532.16 85.2278 20.1459 79.5152 725.56 -37.2437 29.5106 -13.0604 -1331.77 ENERGY: 1700800 6462.2752 12292.2068 5000.5469 245.7646 -113132.6438 1090.1394 2.2302 0.0000 35224.2540 -52815.2267 308.6130 -88039.4806 -52634.2202 309.6882 -11806.6229 320.7912 455278.5168 -26.6992 -24.6822 SMD 1700900 -17.1683 -3.59755 -12.2454 0 -0 213.443 PRESSURE: 1700900 -11580.5 -28.6683 243.578 -28.6683 -10701.8 97.4752 255.496 93.0646 -13476.1 GPRESSURE: 1700900 877.629 -64.8596 113.88 -107.066 1229.31 120.371 155.086 112.132 -1276.65 PRESSAVG: 1700900 571.281 40.5601 115.209 40.5601 686.206 -27.0103 129.367 -31.2357 -1371.6 GPRESSAVG: 1700900 571.885 38.5393 108.985 34.5935 693.202 -20.2939 130.576 -41.1858 -1362.51 ENERGY: 1700900 6428.0511 12236.2902 5050.8608 260.2301 -113434.6659 1316.9900 2.6059 0.0000 35426.4887 -52713.1492 310.3849 -88139.6379 -52524.4891 309.8397 -11919.4782 276.7618 453736.9051 -38.0369 -32.4736 SMD 1701000 -17.8875 -3.80355 -12.0734 0 -0 153.35 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1701000 -11522.4 307.889 197.455 307.889 -11257.4 100.588 209.297 98.7309 -13392.5 GPRESSURE: 1701000 593.402 237.294 -46.2673 320.452 532.325 -7.94474 -28.3104 -99.335 -1348.89 PRESSAVG: 1701000 626.524 85.2828 1.75379 85.2828 800.821 -93.7269 12.6634 -96.9095 -1276.52 GPRESSAVG: 1701000 626.896 83.0258 10.1794 88.3303 793.987 -93.4506 16.4857 -109.089 -1279.98 TIMING: 1701000 CPU: 10128.3, 0.0228895/step Wall: 10128.3, 0.0228895/step, 35.3389 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1701000 6344.5401 12220.8781 5005.9866 248.5620 -113367.7601 1208.1019 3.3663 0.0000 35559.9239 -52776.4011 311.5539 -88336.3250 -52587.5790 310.7308 -12057.4427 -74.3886 454876.0281 50.2744 46.9685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1701000 WRITING COORDINATES TO DCD FILE AT STEP 1701000 WRITING COORDINATES TO RESTART FILE AT STEP 1701000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1701000 FINISHED WRITING RESTART VELOCITIES SMD 1701100 -18.3242 -3.68059 -12.2264 0 -0 206.146 PRESSURE: 1701100 -11659.3 -328.944 262.876 -328.944 -11030.7 157.544 270.593 156.364 -13757.1 GPRESSURE: 1701100 707.912 -159.295 197.242 -69.3281 789.601 230.104 204.361 268.075 -1450.35 PRESSAVG: 1701100 772.435 50.056 42.3273 50.056 692.428 -79.5517 53.7666 -80.9003 -1471.9 GPRESSAVG: 1701100 773.027 50.5489 52.4561 47.9852 697.041 -80.5238 44.4255 -71.4813 -1477.09 ENERGY: 1701100 6333.4711 12241.9158 5050.4084 248.9305 -113100.1345 987.0622 3.4940 0.0000 35378.2003 -52856.6522 309.9618 -88234.8525 -52673.8676 311.0698 -12149.0275 15.7209 454979.5527 -2.3471 -2.3407 SMD 1701200 -18.1945 -3.1934 -11.5717 0 0 -21.6441 PRESSURE: 1701200 -11874.1 -109.468 319.378 -109.468 -11738.8 194.314 332.826 188.693 -13976.6 GPRESSURE: 1701200 584.491 131.917 281.821 -36.037 621.249 368.67 197.092 101.435 -1486.76 PRESSAVG: 1701200 763.183 -12.311 46.5698 -12.311 689.99 73.5392 55.4278 69.8425 -1421.68 GPRESSAVG: 1701200 762.53 -6.65035 31.8726 -8.03121 697.272 75.5699 59.8819 65.3217 -1423.18 ENERGY: 1701200 6442.4303 12290.0839 5041.5624 244.9181 -113056.3090 996.0866 2.3716 0.0000 35187.6149 -52851.2411 308.2920 -88038.8560 -52664.4588 309.6689 -12529.8466 -93.6716 454912.5345 10.4960 12.2075 SMD 1701300 -18.0232 -3.71561 -12.0122 0 -0 131.031 PRESSURE: 1701300 -11465.2 45.6481 -382.423 45.6481 -11161.8 42.3699 -374.06 38.0856 -13353.4 GPRESSURE: 1701300 1053.54 98.5515 -90.3538 -64.0613 1103.86 205.926 -139.147 96.0403 -1097.2 PRESSAVG: 1701300 761.271 -152.279 -14.9234 -152.279 622.045 -50.685 -2.3241 -57.2108 -1438.85 GPRESSAVG: 1701300 765.579 -154.549 -1.13119 -148.163 618.361 -42.7415 4.4751 -41.9538 -1440.49 ENERGY: 1701300 6446.1993 12231.2141 5045.2622 240.9671 -113381.7934 1286.7870 1.9790 0.0000 35231.0250 -52898.3598 308.6723 -88129.3848 -52715.0142 310.3176 -11993.4818 353.3972 453873.3062 -18.5113 -18.8495 SMD 1701400 -18.0387 -3.68856 -12.2417 0 -0 210.402 PRESSURE: 1701400 -11382.2 -193.078 -185.698 -193.078 -11506.8 144.505 -182.785 144.883 -14131.6 GPRESSURE: 1701400 954.448 -198.474 -176.043 -177.15 810.034 18.3135 -58.1052 -173.466 -1782.94 PRESSAVG: 1701400 751.355 -60.9621 52.5142 -60.9621 692.458 11.2627 57.7302 7.31421 -1438.89 GPRESSAVG: 1701400 749.34 -64.4191 46.1237 -62.4691 691.504 -1.23526 53.9349 -5.67713 -1438.51 ENERGY: 1701400 6392.2699 12184.3630 5095.7540 245.5669 -113367.4271 1252.8826 2.5412 0.0000 35247.6534 -52946.3961 308.8180 -88194.0495 -52758.9845 309.4828 -12340.2131 -6.1531 453834.1002 1.6416 0.7781 SMD 1701500 -17.6513 -3.56584 -11.9399 0 -0 105.212 PRESSURE: 1701500 -11360.6 -534.426 -111.243 -534.426 -11634.6 469.259 -100.923 456.916 -14087.2 GPRESSURE: 1701500 894.727 -263.38 -59.5723 -276.446 674.254 273.147 113.231 278.85 -1725.75 PRESSAVG: 1701500 918.362 -112.118 -39.8544 -112.118 693.391 59.9214 -33.1564 53.7086 -1575.62 GPRESSAVG: 1701500 917.433 -113.212 -43.5494 -112.451 695.119 60.6392 -32.0795 64.2749 -1573.71 ENERGY: 1701500 6422.7672 12253.9163 5018.6843 265.9479 -113609.6922 1239.2759 3.0966 0.0000 35411.5840 -52994.4199 310.2543 -88406.0039 -52803.7982 309.8237 -12360.8350 -52.2554 454697.4125 12.0452 12.9489 SMD 1701600 -17.4137 -3.32412 -12.2755 0 -0 221.471 PRESSURE: 1701600 -10970.5 77.5971 -228.203 77.5971 -11463.2 262.079 -217.711 249.648 -13504.6 GPRESSURE: 1701600 1202.62 233.838 97.9071 55.7341 921.315 81.8167 106.715 120.679 -1297.28 PRESSAVG: 1701600 866.601 -42.4014 26.5558 -42.4014 571.481 -10.053 40.3259 -20.4279 -1463.54 GPRESSAVG: 1701600 861.408 -39.7222 29.013 -47.5647 578.377 2.56891 32.4542 -16.4269 -1468.96 ENERGY: 1701600 6406.1993 12229.9834 4950.2124 231.8343 -113232.6163 1116.1976 2.4764 0.0000 35286.0504 -53009.6626 309.1544 -88295.7130 -52824.3478 309.2531 -11979.4425 275.5540 454822.6994 -8.4864 -9.7251 SMD 1701700 -17.9052 -3.72161 -12.4296 0 -0 274.651 PRESSURE: 1701700 -11544.8 -123.197 -27.9205 -123.197 -11794.4 -347.235 -13.8713 -364.651 -14137.4 GPRESSURE: 1701700 395.683 29.7934 220.57 128.782 354.152 -425.187 7.10724 -318.03 -2109.25 PRESSAVG: 1701700 778.504 90.6438 44.3374 90.6438 566.261 -33.7497 55.7384 -47.7789 -1429.58 GPRESSAVG: 1701700 776.747 90.1064 46.6697 100.139 553.788 -45.2894 61.3745 -56.0048 -1424.48 ENERGY: 1701700 6460.1038 12222.4154 5013.6625 247.1256 -113183.3986 944.4633 3.0350 0.0000 35339.1257 -52953.4673 309.6194 -88292.5930 -52767.0649 309.3520 -12492.1967 -453.1383 456097.9501 -28.2714 -31.3153 SMD 1701800 -17.8928 -4.04661 -11.9369 0 -0 103.13 PRESSURE: 1701800 -11563.6 -144.534 -198.035 -144.534 -11585.7 -198.502 -181.99 -220.381 -12933.8 GPRESSURE: 1701800 895.844 6.83558 81.5278 -188.382 940.5 -54.8455 -42.4865 1.14634 -659.36 PRESSAVG: 1701800 876.949 84.6834 121.801 84.6834 624.853 -51.7431 135.604 -69.1953 -1456.06 GPRESSAVG: 1701800 880.273 84.0149 134.535 78.468 632.262 -41.8774 129.72 -69.772 -1460.77 ENERGY: 1701800 6398.2189 12348.4834 4994.9963 249.1005 -113641.6365 1357.0001 3.4985 0.0000 35301.1424 -52989.1963 309.2867 -88290.3388 -52800.4214 309.5063 -12027.7178 392.3282 454300.4584 15.2471 17.2546 SMD 1701900 -17.3792 -3.31352 -11.9999 0 -0 124.682 PRESSURE: 1701900 -11391.4 -114.82 -242.836 -114.82 -11709.9 -297.798 -228.342 -305.775 -13616.3 GPRESSURE: 1701900 698.464 -100.492 -97.5579 -237.66 558.977 -0.938658 -99.1691 47.1655 -1402.9 PRESSAVG: 1701900 722.748 -8.43933 -17.5906 -8.43933 599.92 -82.395 -3.97323 -96.4146 -1343.9 GPRESSAVG: 1701900 726.419 -8.87869 -25.8061 -11.1353 592.958 -90.6583 7.04959 -90.1473 -1345.51 ENERGY: 1701900 6315.7792 12320.6896 5053.4542 222.5432 -113124.9773 912.3344 2.5849 0.0000 35304.5128 -52993.0789 309.3162 -88297.5917 -52807.9659 309.6119 -12239.2324 -48.4848 455011.3613 -7.0776 -8.7111 SMD 1702000 -17.687 -3.24125 -11.6518 0 -0 3.40727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1702000 -11907.9 158.657 -316.353 158.657 -11908.4 -253.913 -303.316 -260.882 -14293.4 GPRESSURE: 1702000 116.327 -24.1123 -73.7131 107.846 5.64187 -168.455 -124.14 -183.204 -1982.32 PRESSAVG: 1702000 743.463 -6.09635 -56.7116 -6.09635 699.738 -10.8263 -44.2216 -19.6663 -1349.36 GPRESSAVG: 1702000 734.657 6.3269 -66.2316 -16.9467 697.414 -9.78379 -43.5735 -19.4631 -1342.43 TIMING: 1702000 CPU: 10151.2, 0.0228974/step Wall: 10151.2, 0.0228974/step, 35.3447 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1702000 6387.3869 12171.5661 5059.0373 246.5577 -112783.6770 765.9585 2.1576 0.0000 35126.0680 -53024.9449 307.7528 -88151.0128 -52843.3368 309.0038 -12703.2552 -620.1172 455308.9705 31.2812 29.8804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1702000 WRITING COORDINATES TO DCD FILE AT STEP 1702000 WRITING COORDINATES TO RESTART FILE AT STEP 1702000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1702000 FINISHED WRITING RESTART VELOCITIES SMD 1702100 -17.8621 -3.7782 -11.5999 0 0 -14.9811 PRESSURE: 1702100 -11541.6 364.73 293.558 364.73 -11523.5 -540.774 299.545 -549.771 -14002.1 GPRESSURE: 1702100 445.2 119.42 287.269 215.5 553.553 -451.775 334.298 -489.41 -1683.97 PRESSAVG: 1702100 741.033 30.9938 32.2943 30.9938 690.531 -109.118 42.3704 -114.601 -1410.68 GPRESSAVG: 1702100 743.673 17.1492 42.8448 37.7508 696.842 -109.424 34.3656 -112.127 -1407.84 ENERGY: 1702100 6392.4996 12312.4109 5039.8544 247.3849 -113148.0665 892.9558 2.2931 0.0000 35183.6015 -53077.0662 308.2568 -88260.6678 -52894.6149 309.3436 -12355.7567 -228.4047 454764.2151 6.9604 10.8912 SMD 1702200 -17.5982 -4.14423 -12.0815 0 -0 152 PRESSURE: 1702200 -11032.9 59.0824 -83.3558 59.0824 -11434.9 -195.879 -84.716 -199.87 -13348.7 GPRESSURE: 1702200 921.874 35.8825 -150.988 -65.6311 684.106 -47.8006 -7.66556 -39.6348 -1299.66 PRESSAVG: 1702200 697.458 103.15 22.5577 103.15 653.253 -99.5651 23.7254 -106.276 -1471.01 GPRESSAVG: 1702200 698.894 110.668 21.7849 92.5779 659.744 -103.828 27.7792 -107.684 -1473.33 ENERGY: 1702200 6317.5551 12276.2604 5002.9555 254.2158 -113385.5070 1199.0837 3.2364 0.0000 35228.1001 -53104.1001 308.6467 -88332.2002 -52919.9924 309.8346 -11938.8480 102.1066 454407.5249 -40.0995 -38.2300 SMD 1702300 -17.9882 -4.18051 -12.0124 0 -0 127.619 PRESSURE: 1702300 -11196 300.619 -49.6689 300.619 -11159 -166.699 -44.5613 -176.518 -13009.3 GPRESSURE: 1702300 1011.66 -26.5661 -98.1775 31.6801 770.211 -33.1503 -59.2721 -130.424 -918.54 PRESSAVG: 1702300 742.341 10.5612 28.1764 10.5612 666.105 -23.8012 28.9064 -30.0685 -1435.29 GPRESSAVG: 1702300 750.514 9.53488 25.3097 23.3571 654.782 -19.3586 24.1671 -45.5703 -1447.12 ENERGY: 1702300 6386.6862 12252.0908 5032.4752 256.7928 -113616.3995 1396.6440 3.6452 0.0000 35172.3274 -53115.7380 308.1581 -88288.0653 -52930.0359 309.5147 -11788.1161 287.7753 453785.2585 -8.9482 -13.9413 SMD 1702400 -17.7846 -4.11132 -12.2381 0 -0 205.701 PRESSURE: 1702400 -11477.7 2.01579 -243.966 2.0158 -11433.6 -340.36 -231.504 -348.583 -13957.3 GPRESSURE: 1702400 617.255 -99.1983 49.3359 -169.799 539.198 -329.626 126.776 -117.891 -1584.98 PRESSAVG: 1702400 737.18 6.20224 -51.4972 6.20224 662.944 -80.7666 -42.2119 -88.7254 -1410.85 GPRESSAVG: 1702400 743.323 6.20737 -51.9188 6.36495 671.675 -78.8918 -42.5694 -78.2385 -1405.95 ENERGY: 1702400 6339.0535 12322.1610 4967.3952 241.0379 -113519.3151 1220.0671 4.9451 0.0000 35197.5440 -53227.1112 308.3790 -88424.6553 -53043.6263 309.7693 -12289.5470 -142.8431 454993.7109 -3.5741 3.0160 SMD 1702500 -17.3968 -3.9294 -12.3331 0 -0 238.334 PRESSURE: 1702500 -11111.8 90.1872 -149.628 90.1872 -10821.2 -182.685 -128.721 -193.981 -13320.1 GPRESSURE: 1702500 1252.9 31.5474 -60.4545 16.0644 1227.91 -70.9148 162.466 -333.328 -1197.87 PRESSAVG: 1702500 767.613 49.9953 42.3153 49.9953 800.572 -218.236 58.8684 -230.244 -1505.24 GPRESSAVG: 1702500 765.501 43.0966 40.6391 56.3461 804.089 -222.423 74.4632 -230.797 -1503.96 ENERGY: 1702500 6345.4432 12192.4806 5038.6707 249.5205 -113648.4480 1394.4325 5.9594 0.0000 35258.9406 -53163.0005 308.9169 -88421.9411 -52978.0485 309.7177 -11751.0075 427.6445 454487.8774 20.9829 21.8768 SMD 1702600 -17.8983 -3.99055 -12.0254 0 -0 131.124 PRESSURE: 1702600 -11854.3 389.612 321.761 389.612 -11565.5 -459.595 342.32 -460.873 -14453.5 GPRESSURE: 1702600 539.316 44.8995 160.239 180.439 818.277 -336.917 215.503 -437.555 -2093.53 PRESSAVG: 1702600 820.298 56.2341 155.712 56.2341 721.56 -109.338 177.008 -114.928 -1500.23 GPRESSAVG: 1702600 817.52 58.9383 156.324 53.035 713.843 -105.139 164.722 -112.501 -1497.99 ENERGY: 1702600 6386.9691 12203.8063 4981.6246 250.6898 -113347.6822 1057.9345 6.1466 0.0000 35351.1887 -53109.3226 309.7251 -88460.5113 -52929.1297 309.3818 -12624.4501 -245.3115 454988.5089 13.8756 11.1236 SMD 1702700 -18.1804 -3.80738 -11.5444 0 0 -36.323 PRESSURE: 1702700 -11848.6 249.146 117.199 249.146 -11344.4 -280.98 140.332 -282.862 -13971.6 GPRESSURE: 1702700 843.509 186.742 -3.36175 27.7526 858.15 -313.543 148.47 -104.374 -1487.25 PRESSAVG: 1702700 714.78 116.42 138.998 116.42 726.369 -201.432 159.642 -200.877 -1465.75 GPRESSAVG: 1702700 717.306 114.73 133.935 121.937 720.545 -197.974 159.623 -204.788 -1466.59 ENERGY: 1702700 6400.2429 12219.2894 5074.4514 244.6478 -113680.1428 1435.8513 5.5049 0.0000 35103.4156 -53196.7395 307.5543 -88300.1551 -53013.0199 309.2640 -12388.2045 71.4691 454262.6470 -8.2009 -9.5792 SMD 1702800 -18.0978 -3.56184 -11.8418 0 -0 66.6205 PRESSURE: 1702800 -11673.9 287.004 -150.193 287.004 -11230.5 -489.826 -125.913 -498.132 -13837.3 GPRESSURE: 1702800 874.2 82.2135 -35.6072 157.766 928.386 -157.27 16.0206 -296.756 -1167.65 PRESSAVG: 1702800 779.788 162.891 114.995 162.891 663.017 -157.32 139.228 -163.101 -1448.49 GPRESSAVG: 1702800 777.841 168.871 110.974 151.184 659.115 -155.624 146.755 -161.563 -1443.92 ENERGY: 1702800 6391.2163 12263.1325 5049.7821 232.6351 -113423.9821 1218.4857 7.1715 0.0000 35065.5308 -53196.0281 307.2224 -88261.5589 -53011.8080 308.5074 -12247.2208 211.6453 454910.9582 -1.8954 -2.3230 SMD 1702900 -18.0012 -3.71793 -11.7264 0 -0 26.1996 PRESSURE: 1702900 -12088.1 7.89883 69.5591 7.89883 -12207.2 -319.858 91.9643 -322.882 -14183.6 GPRESSURE: 1702900 254.001 16.4105 113.491 138.063 46.7437 -70.8044 139.929 -103.068 -1809.44 PRESSAVG: 1702900 745.173 129.809 -25.3029 129.809 605.588 -186.857 -3.69659 -188.784 -1280.76 GPRESSAVG: 1702900 736.695 126.919 -13.1787 129.383 612.512 -188.916 -13.2741 -180.428 -1295.64 ENERGY: 1702900 6392.3944 12263.9915 5079.9083 253.7013 -113271.3379 1075.5062 6.3674 0.0000 35038.1650 -53161.3038 306.9826 -88199.4688 -52973.9667 308.1800 -12826.3021 -502.8971 455977.5842 23.3349 17.8563 SMD 1703000 -17.5111 -4.15584 -11.6361 0 0 -5.53982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1703000 -11423.5 -6.4792 -100.355 -6.4792 -11472.8 89.3134 -77.1534 94.8839 -13763.6 GPRESSURE: 1703000 777.313 176.256 -156.061 73.9314 880.11 235.786 -83.9862 71.9147 -1521.14 PRESSAVG: 1703000 703.937 43.7517 109.882 43.7517 626.828 -113.094 133.162 -110.625 -1378.53 GPRESSAVG: 1703000 703.346 40.805 100.609 51.975 631.662 -119.783 143.85 -116.845 -1369.96 TIMING: 1703000 CPU: 10174.1, 0.0229183/step Wall: 10174.1, 0.0229183/step, 35.3706 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1703000 6376.9488 12321.5846 5041.7155 246.7578 -113574.4290 1272.9423 4.6332 0.0000 35107.2996 -53202.5471 307.5883 -88309.8468 -53016.1630 308.7709 -12219.9624 45.4265 454163.6414 -15.9201 -11.6501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1703000 WRITING COORDINATES TO DCD FILE AT STEP 1703000 WRITING COORDINATES TO RESTART FILE AT STEP 1703000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1703000 FINISHED WRITING RESTART VELOCITIES SMD 1703100 -17.1526 -4.61562 -11.5495 0 0 -35.9398 PRESSURE: 1703100 -10747.6 -135.353 119.136 -135.353 -11358 -329.654 134.542 -320.506 -13634.9 GPRESSURE: 1703100 1012.46 -60.6604 110.061 -100.331 800.641 -226.571 15.6806 -140.483 -1586.97 PRESSAVG: 1703100 764.982 106.36 11.7922 106.36 592.309 -55.4886 32.1109 -50.5358 -1289.75 GPRESSAVG: 1703100 762.459 106.392 8.42054 104.99 591.094 -59.3402 19.3768 -60.6056 -1288.62 ENERGY: 1703100 6363.2581 12322.4325 5067.0383 247.8721 -113563.1185 1154.9660 3.2361 0.0000 35218.6167 -53185.6987 308.5636 -88404.3154 -52997.3869 309.4159 -11913.5144 75.3760 454564.6743 22.5133 21.6451 SMD 1703200 -17.1447 -4.53024 -11.6826 0 -0 9.92595 PRESSURE: 1703200 -11739.9 345.027 69.0412 345.027 -12132.3 -241.223 80.7011 -234.893 -13373.9 GPRESSURE: 1703200 405.405 307.007 17.8266 365.691 71.4036 -104.42 47.9963 -321.945 -1347.73 PRESSAVG: 1703200 806.964 135.882 88.5843 135.882 585.437 -92.7491 103.72 -85.7027 -1287.6 GPRESSAVG: 1703200 813.9 148.282 94.7979 136.414 582.387 -84.2315 101.804 -86.8773 -1286.83 ENERGY: 1703200 6429.4880 12280.3366 5035.3478 245.7787 -113529.0204 1079.1129 2.4926 0.0000 35317.3019 -53139.1618 309.4282 -88456.4638 -52950.0675 309.6204 -12415.3806 -290.3085 455319.4591 34.9324 36.4845 LDB: ============= START OF LOAD BALANCING ============== 10186.4 LDB: ============== END OF LOAD BALANCING =============== 10186.4 SMD 1703300 -17.0499 -4.73083 -11.5727 0 0 -28.6013 PRESSURE: 1703300 -11236.1 233.826 354.282 233.826 -11366.2 -185 364.76 -186.731 -12903.8 GPRESSURE: 1703300 941.4 -19.2931 236.678 166.37 928.079 -130.148 90.6577 -14.7612 -810.891 PRESSAVG: 1703300 582.968 101.467 37.5988 101.467 588.145 -162.451 47.599 -160.671 -1187.61 GPRESSAVG: 1703300 588.471 92.1519 37.9758 96.2354 586.614 -163.778 55.8912 -157.265 -1183.26 ENERGY: 1703300 6378.8961 12381.2671 5060.7042 251.1064 -113416.2446 1168.2774 1.3788 0.0000 35038.9832 -53135.6316 306.9898 -88174.6147 -52938.8053 309.1163 -11835.3667 352.8625 454916.4949 -5.5000 -2.7257 LDB: ============= START OF LOAD BALANCING ============== 10188.7 LDB: TIME 10188.7 LOAD: AVG 1.50945 MAX 1.53736 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22865 LDB: TIME 10188.7 LOAD: AVG 1.50945 MAX 1.53736 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22865 LDB: ============== END OF LOAD BALANCING =============== 10188.7 SMD 1703400 -17.1228 -4.31034 -11.5179 0 0 -47.9733 PRESSURE: 1703400 -11436.3 -106.277 200.308 -106.277 -11779.9 -445.488 220.253 -464.272 -13402.2 GPRESSURE: 1703400 836.776 151.198 136.464 46.4883 551.014 -185.839 307.48 -64.4284 -1160.17 PRESSAVG: 1703400 636.61 202.45 106.228 202.45 524.557 -95.8491 120.151 -108.95 -1246.92 GPRESSAVG: 1703400 637.774 204.704 100.395 196.171 521.734 -95.0719 109.557 -89.2921 -1252.99 ENERGY: 1703400 6400.8384 12243.1916 5062.1205 241.4108 -113369.0166 1046.4062 2.3894 0.0000 35173.2466 -53199.4131 308.1661 -88372.6596 -53005.4210 308.3695 -12206.1096 75.8747 454763.3946 -28.5839 -31.1602 SMD 1703500 -16.9555 -4.38688 -11.5887 0 0 -23.7387 PRESSURE: 1703500 -12081.3 -158.929 136.329 -158.929 -12245.7 -80.0904 159.883 -98.3481 -13567.2 GPRESSURE: 1703500 207.632 -75.1587 110.881 -76.2963 75.0487 -63.9198 202.855 -128.773 -1451.25 PRESSAVG: 1703500 706.853 208.325 61.6984 208.325 567.387 -15.4175 84.3462 -36.7442 -1219.94 GPRESSAVG: 1703500 697.063 216.133 73.3031 219.797 573.712 -17.1784 88.4682 -48.5375 -1219.17 ENERGY: 1703500 6430.4262 12240.8427 5063.2523 257.8498 -113382.9654 1040.7739 3.3030 0.0000 35202.4923 -53144.0252 308.4223 -88346.5174 -52951.2839 308.8321 -12631.3915 -389.5219 455224.3587 18.0996 17.2005 SMD 1703600 -17.1457 -4.59403 -11.7391 0 -0 28.1715 PRESSURE: 1703600 -11363 259.387 372.524 259.387 -11655.1 -191.764 386.86 -200.825 -13384 GPRESSURE: 1703600 863.853 64.073 196.127 334.335 815.729 -44.3619 232.054 -194.013 -1198.64 PRESSAVG: 1703600 668.423 165.293 63.0151 165.293 605.864 43.2581 82.8557 30.6148 -1329.49 GPRESSAVG: 1703600 677.59 151.482 57.0102 157.192 591.559 36.7477 86.9237 33.889 -1331.4 ENERGY: 1703600 6346.9358 12316.3398 5074.9135 239.1854 -113759.2765 1249.3317 3.7651 0.0000 35351.2572 -53177.5480 309.7257 -88528.8052 -52994.5662 308.4337 -12134.0101 160.3155 453850.3286 -18.4011 -20.7488 SMD 1703700 -17.35 -4.28622 -11.9406 0 -0 97.8231 PRESSURE: 1703700 -11761.2 242.236 366.851 242.236 -12233.9 37.6436 381.507 35.7818 -13517.6 GPRESSURE: 1703700 379.18 250.345 200.52 135.589 -103.348 100.61 252.745 66.5606 -1485.25 PRESSAVG: 1703700 726.249 29.9478 108.212 29.9478 500.639 -204.324 120.34 -206.698 -1195.97 GPRESSAVG: 1703700 719.435 27.5895 107.242 38.3929 511.439 -202.282 117.062 -200.273 -1199.97 ENERGY: 1703700 6399.8505 12251.4305 5029.3468 254.3713 -113088.0451 747.7560 4.0387 0.0000 35144.0074 -53257.2439 307.9099 -88401.2513 -53068.0575 309.2266 -12504.2542 -403.1403 455236.7887 10.3066 10.3028 SMD 1703800 -17.7754 -4.03242 -11.734 0 -0 25.7047 PRESSURE: 1703800 -11495.6 364.029 -142.778 364.029 -11177.5 65.9165 -128.303 55.4004 -13367.4 GPRESSURE: 1703800 896.43 309.355 -132.368 273.111 875.296 151.859 -92.8219 43.4084 -1018.84 PRESSAVG: 1703800 665.439 -1.43342 132.814 -1.43342 450.512 -35.8449 146.086 -39.8252 -1172.47 GPRESSAVG: 1703800 670.418 2.40723 134.749 5.98059 452.121 -30.0869 144.007 -49.009 -1174.51 ENERGY: 1703800 6480.2256 12268.1511 5039.8777 266.1289 -113784.4614 1457.4230 3.6572 0.0000 35020.1171 -53248.8809 306.8245 -88268.9980 -53068.6410 308.4484 -12013.4915 250.9614 453284.0886 -18.8398 -17.3230 SMD 1703900 -18.4506 -3.91257 -11.5305 0 0 -45.3255 PRESSURE: 1703900 -10985.4 357.905 169.466 357.905 -10593 -149.769 182.536 -153.902 -12845.9 GPRESSURE: 1703900 1253.91 231.648 118.823 224.391 1273.18 -61.8852 -32.5173 -223.213 -673.436 PRESSAVG: 1703900 737.569 198.953 4.85604 198.953 644.125 -150.702 18.0971 -160.726 -1389.58 GPRESSAVG: 1703900 739.35 201.798 16.2999 184.811 645.678 -158.759 22.8034 -157.792 -1385.67 ENERGY: 1703900 6370.0434 12310.3300 5028.7109 243.6278 -113464.0582 1171.7677 3.2242 0.0000 35050.0035 -53286.3506 307.0863 -88336.3541 -53103.0039 308.3554 -11474.7587 617.8849 453287.7129 -2.6274 -0.2125 SMD 1704000 -18.1607 -3.45092 -12.0139 0 -0 122.24 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1704000 -11994.8 -133.613 404.007 -133.613 -12188.3 43.781 412.914 42.6729 -13477.1 GPRESSURE: 1704000 106.056 114.453 364.525 -105.042 46.0795 -6.11718 218.98 -107.585 -1803.91 PRESSAVG: 1704000 632.063 157.401 119.045 157.401 509.168 -206.916 132.942 -209.462 -1195.6 GPRESSAVG: 1704000 624.05 157.136 113.342 165.613 507.891 -205.297 134.75 -208.377 -1195.21 TIMING: 1704000 CPU: 10197.2, 0.0230668/step Wall: 10197.2, 0.0230668/step, 35.5933 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1704000 6393.6072 12295.7620 5088.2656 264.7218 -113288.7981 911.2919 3.2863 0.0000 35092.4660 -53239.3973 307.4584 -88331.8633 -53056.7540 308.2979 -12553.4000 -550.5929 455735.2875 -18.1233 -21.0888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1704000 WRITING COORDINATES TO DCD FILE AT STEP 1704000 WRITING COORDINATES TO RESTART FILE AT STEP 1704000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1704000 FINISHED WRITING RESTART VELOCITIES SMD 1704100 -18.1747 -3.51835 -11.9259 0 -0 91.3289 PRESSURE: 1704100 -11612.4 164.895 438.261 164.895 -11868 310.11 440.784 307.385 -13401.4 GPRESSURE: 1704100 493.725 281.731 349.617 278.394 161.277 225.078 336.975 -33.4027 -1530.62 PRESSAVG: 1704100 755.132 102.652 108.911 102.652 608.462 12.6409 111.283 13.6655 -1301.86 GPRESSAVG: 1704100 761.13 90.4334 110.068 103.56 609.499 9.33558 104.438 3.39303 -1297.06 ENERGY: 1704100 6487.1776 12332.2764 5096.0101 261.1393 -113559.1399 1059.7741 1.8598 0.0000 35121.8287 -53199.0739 307.7156 -88320.9027 -53013.0585 309.1726 -12293.9289 -291.8719 455284.0343 20.5778 24.5232 SMD 1704200 -17.9243 -3.72996 -11.8725 0 -0 72.4232 PRESSURE: 1704200 -11651.8 -262.85 370.462 -262.85 -11403.8 -8.05758 378.709 -11.5296 -13316.3 GPRESSURE: 1704200 710.742 -89.035 238.614 -198.331 716.582 -187.773 312.499 -246.007 -1222.63 PRESSAVG: 1704200 607.03 125.883 114.837 125.883 636.65 -86.1331 118.893 -88.5548 -1280.87 GPRESSAVG: 1704200 605.988 144.635 108.005 112.75 637.483 -77.4753 119.152 -78.3049 -1277.65 ENERGY: 1704200 6383.6059 12300.4428 5057.7488 246.3970 -113172.8434 754.9915 2.2315 0.0000 35199.7980 -53227.6280 308.3987 -88427.4260 -53038.2311 308.8117 -12123.9376 68.2314 455207.8418 -12.3975 -11.3923 SMD 1704300 -17.9007 -3.46516 -11.8984 0 -0 81.0715 PRESSURE: 1704300 -11535 157.278 531.938 157.278 -11351.2 129.165 539.656 127.131 -13318.7 GPRESSURE: 1704300 885.405 88.3693 299.007 83.03 834.532 -64.597 287.477 -172.412 -1314.86 PRESSAVG: 1704300 652.505 123.761 163.912 123.761 532.055 -68.6432 172.35 -74.1673 -1295.31 GPRESSAVG: 1704300 652.2 108.26 159.165 139.592 535.599 -75.1544 177.449 -78.5682 -1294.12 ENERGY: 1704300 6389.2184 12169.3737 5082.4711 256.3909 -113511.3966 1175.2321 3.6328 0.0000 35198.8919 -53236.1856 308.3908 -88435.0775 -53047.9112 309.0481 -12068.2852 135.0249 455443.9931 -36.9160 -35.4413 SMD 1704400 -17.6922 -3.71853 -11.862 0 -0 68.0838 PRESSURE: 1704400 -12119.6 -33.3913 198.444 -33.3913 -11652.1 -59.5892 205.73 -62.3276 -14248.2 GPRESSURE: 1704400 37.1575 62.4808 108.446 -149.877 452.97 -155.642 154.141 0.544671 -1932.31 PRESSAVG: 1704400 769.922 45.4616 162.374 45.4616 664.954 -38.2657 171.973 -40.2248 -1355.41 GPRESSAVG: 1704400 764.908 58.2035 160.813 37.8303 659.275 -38.088 170.87 -40.4135 -1362.1 ENERGY: 1704400 6484.5303 12308.6810 4981.5513 263.5169 -113311.3951 736.3850 1.8612 0.0000 35294.6278 -53240.2416 309.2296 -88534.8694 -53053.7558 308.9726 -12673.3037 -480.7277 455862.7857 26.4888 20.6949 SMD 1704500 -17.6009 -4.05403 -12.098 0 -0 149.724 PRESSURE: 1704500 -12031.5 361.361 426.937 361.361 -12368.4 39.2798 431.902 42.2215 -14342.8 GPRESSURE: 1704500 357.376 203.899 167.462 137.203 171.805 141.419 151.32 39.5966 -1989.01 PRESSAVG: 1704500 616.902 1.16609 14.2078 1.16609 636.008 -16.1687 17.6903 -13.1426 -1184.39 GPRESSAVG: 1704500 621.437 5.01645 12.4227 -5.57296 638.61 -7.14303 10.9261 -6.67123 -1182.59 ENERGY: 1704500 6476.9259 12274.4567 5033.4806 256.1510 -113604.4614 1109.6545 2.2137 0.0000 35232.9113 -53218.6676 308.6889 -88451.5789 -53030.1414 309.1939 -12914.2463 -486.6083 456055.0262 22.8413 25.8198 SMD 1704600 -17.4829 -4.23661 -11.6119 0 0 -19.4996 PRESSURE: 1704600 -11747.3 183.523 101.004 183.523 -11475 -264.526 115.099 -266.768 -13859 GPRESSURE: 1704600 658.582 208.089 -111.287 158.541 525.628 -390.717 60.3031 -199.096 -1484.15 PRESSAVG: 1704600 630.329 104.23 105.954 104.23 715.314 -69.8322 115.248 -68.116 -1393.61 GPRESSAVG: 1704600 621.517 88.2281 110.126 109.407 710.082 -75.7793 125.271 -75.4503 -1385.65 ENERGY: 1704600 6411.0355 12244.6474 5099.8155 266.0748 -113560.1699 1187.5154 2.0686 0.0000 35188.5627 -53160.4501 308.3003 -88349.0128 -52976.3406 309.1570 -12360.4386 -99.9799 456398.8234 -15.9876 -18.0180 SMD 1704700 -17.2437 -4.46696 -11.2083 0 0 -160.06 PRESSURE: 1704700 -11809.2 -106.939 399.648 -106.939 -12320.6 -477.694 416.066 -483.169 -13512.6 GPRESSURE: 1704700 447.075 -44.7086 380.672 127.647 278.861 -257.317 221.418 -50.0165 -1260.35 PRESSAVG: 1704700 622.409 32.593 144.225 32.593 684.497 -123.593 162.587 -128.25 -1239.38 GPRESSAVG: 1704700 623.062 41.3367 149.835 32.1991 687.577 -130.574 157.086 -131.686 -1246.09 ENERGY: 1704700 6502.0907 12030.4202 5032.2967 243.2036 -113475.2990 1215.2887 3.6924 0.0000 35287.2282 -53161.0783 309.1647 -88448.3065 -52981.9097 308.8109 -12547.4567 -178.1378 456174.1802 22.5071 21.5152 SMD 1704800 -17.2632 -4.74873 -11.2953 0 0 -130.165 PRESSURE: 1704800 -10867.9 99.3255 -53.0231 99.3255 -11606.5 -263.995 -37.1443 -258.852 -13128.4 GPRESSURE: 1704800 955.83 304.252 -54.2375 189.36 556.484 1.05004 59.1532 -159.176 -911.996 PRESSAVG: 1704800 636.437 138.254 128.228 138.254 606.154 -70.6416 146.219 -72.6798 -1206.67 GPRESSAVG: 1704800 637.534 129.757 129.87 141.86 604.03 -62.2014 144.302 -61.371 -1206.8 ENERGY: 1704800 6502.2744 12415.1664 5060.3797 243.4278 -113888.3308 1550.1739 3.2244 0.0000 35021.1595 -53092.5247 306.8336 -88113.6842 -52913.0165 308.9889 -11867.5931 200.1061 456069.5652 11.9734 11.5882 SMD 1704900 -17.299 -4.54367 -11.9312 0 -0 90.3828 PRESSURE: 1704900 -11365.3 157.182 180.841 157.182 -11394.5 -314.191 188.237 -308.066 -13483.1 GPRESSURE: 1704900 674.319 213.077 177.335 314.694 827.833 -248.897 363.407 -288.836 -1309.47 PRESSAVG: 1704900 710.009 145.59 16.855 145.59 624.892 -116.118 28.0079 -109.201 -1346.73 GPRESSAVG: 1704900 711.565 140.746 8.07107 146.257 622.949 -111.358 35.5091 -119.784 -1348.68 ENERGY: 1704900 6436.1801 12266.5022 5034.1874 242.6625 -113561.5245 1140.7967 2.5894 0.0000 35290.8446 -53147.7617 309.1964 -88438.6063 -52955.2218 309.7911 -12080.9595 64.2272 456401.4153 -3.9435 -4.7207 SMD 1705000 -17.2727 -4.21742 -12.1201 0 -0 155.666 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1705000 -11243.1 115.259 -60.1556 115.259 -11371.6 -335.987 -55.3986 -329.521 -13492.1 GPRESSURE: 1705000 725.346 9.23743 126.401 30.711 653.252 -170.322 139.745 -308.57 -1270.05 PRESSAVG: 1705000 627.089 179.54 106.8 179.54 610.537 -193.565 114.429 -187.625 -1343.6 GPRESSAVG: 1705000 637.177 178.353 107.756 175.159 607.592 -202.785 111.502 -189.881 -1342.47 TIMING: 1705000 CPU: 10220.2, 0.0229596/step Wall: 10220.2, 0.0229596/step, 35.4216 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1705000 6436.0130 12177.6720 5052.6465 260.1999 -113571.9325 1075.7730 1.3676 0.0000 35459.7814 -53108.4792 310.6766 -88568.2605 -52925.6421 309.7675 -12035.6368 36.1813 456414.9375 -35.3260 -32.5684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1705000 WRITING COORDINATES TO DCD FILE AT STEP 1705000 WRITING COORDINATES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART VELOCITIES SMD 1705100 -17.1963 -4.04212 -12.2001 0 -0 183.115 PRESSURE: 1705100 -11033 322.965 -292.584 322.965 -11352.7 -739.343 -282.232 -732.651 -13413.8 GPRESSURE: 1705100 1034.74 244.443 -106.662 104.467 817.744 -355.272 -54.5854 -505.92 -1248.75 PRESSAVG: 1705100 803.715 120.412 32.4433 120.412 539.25 -169.725 42.3872 -164.11 -1386.59 GPRESSAVG: 1705100 799.002 133.979 33.6459 117.74 544.498 -170.178 46.4925 -160.373 -1386.22 ENERGY: 1705100 6484.7608 12253.2561 5086.1271 246.9528 -113587.5056 1296.8928 1.9325 0.0000 35199.4100 -53018.1736 308.3953 -88217.5836 -52832.7678 309.5643 -11933.1711 201.2423 455405.7291 -14.5422 -14.2413 SMD 1705200 -17.6191 -4.34229 -12.1279 0 -0 157.683 PRESSURE: 1705200 -11998 637.582 159.921 637.582 -12009.5 -297.929 163.609 -293.609 -14033.4 GPRESSURE: 1705200 494.1 208.191 125.899 280.543 156.938 6.6389 -50.6913 -103.813 -1914.88 PRESSAVG: 1705200 804.356 157.417 75.7524 157.417 574.366 -207.833 82.0395 -204.699 -1330.34 GPRESSAVG: 1705200 804.164 153.394 76.2267 155.715 573.945 -204.215 72.8987 -213.059 -1331.38 ENERGY: 1705200 6353.6793 12252.2063 5055.3035 256.0268 -113360.8510 1043.0027 1.6466 0.0000 35275.7995 -53123.1863 309.0646 -88398.9858 -52933.7425 310.3775 -12680.2894 -421.2823 456321.8093 16.1279 15.5766 SMD 1705300 -18.1145 -4.257 -12.3149 0 -0 222.291 PRESSURE: 1705300 -12198.6 575.146 105.169 575.146 -11965.6 -708.599 110.6 -708.933 -13649.7 GPRESSURE: 1705300 523.253 356.903 -36.8633 267.634 603.156 -465.859 156.323 -485.585 -1541.02 PRESSAVG: 1705300 737.592 222.084 53.904 222.084 638.433 -266.09 58.1581 -264.929 -1316.5 GPRESSAVG: 1705300 731.511 217.188 53.072 227.758 646.459 -268.471 67.8074 -258.621 -1326.13 ENERGY: 1705300 6494.1297 12271.8661 5097.1014 274.1948 -113464.6932 1059.8380 1.8982 0.0000 35232.7501 -53032.9148 308.6874 -88265.6649 -52849.5172 309.5044 -12604.6332 -138.2032 455536.2107 19.8402 17.2806 SMD 1705400 -18.7393 -4.24223 -12.058 0 -0 132.711 PRESSURE: 1705400 -11760.5 -134.406 361.503 -134.406 -11958.4 -476.413 372.825 -476.127 -13502 GPRESSURE: 1705400 687.235 -123.582 111.786 130.006 622.995 -276.514 223.751 -528.408 -1231.2 PRESSAVG: 1705400 819.688 199.602 144.068 199.602 625.908 -274.66 150.545 -272.072 -1399.41 GPRESSAVG: 1705400 819.582 199.987 146.475 202.345 625.58 -278.546 146.143 -283.415 -1395.05 ENERGY: 1705400 6462.9891 12212.4733 5066.4990 253.1466 -113877.7213 1486.7543 2.4051 0.0000 35359.7976 -53033.6562 309.8006 -88393.4539 -52852.4188 310.2156 -12406.9596 26.3432 455287.4804 15.3945 16.7026 SMD 1705500 -18.6378 -4.22089 -12.1291 0 -0 157.052 PRESSURE: 1705500 -11667.5 490.724 225.572 490.724 -11386.2 -825.425 232.06 -825.805 -13637.9 GPRESSURE: 1705500 872.41 264.371 179.124 246.469 760.566 -433.816 333.319 -367.757 -1233.14 PRESSAVG: 1705500 707.586 180.798 146.136 180.798 687.582 -204.05 159.504 -204.461 -1422.41 GPRESSAVG: 1705500 704.897 188.392 147.441 173.691 672.475 -200.557 167.842 -188.806 -1409.83 ENERGY: 1705500 6416.5013 12267.0773 5064.4097 241.5215 -113680.2019 1274.5313 2.2510 0.0000 35244.6433 -53169.2665 308.7916 -88413.9098 -52983.2842 309.8522 -12230.5231 133.2779 454701.7601 -9.0824 -10.8187 SMD 1705600 -18.3351 -4.42227 -11.9646 0 -0 99.5557 PRESSURE: 1705600 -12009.4 493.73 251.941 493.73 -11993.1 -644.383 260.083 -635.577 -14077.9 GPRESSURE: 1705600 158.346 208.309 63.501 149.973 138.312 -390.781 238.742 -244.375 -1812.02 PRESSAVG: 1705600 651.148 115.044 186.933 115.044 787.824 -302.125 191.889 -297.705 -1411.76 GPRESSAVG: 1705600 648.181 110.662 183.43 119.86 787.745 -304.718 195.188 -289.329 -1422.7 ENERGY: 1705600 6480.3762 12219.4225 4989.3839 258.8632 -113147.8668 909.3884 3.1080 0.0000 35080.9277 -53206.3968 307.3573 -88287.3245 -53021.4094 308.7791 -12693.4927 -505.1190 456613.7156 9.0695 4.4084 SMD 1705700 -18.0076 -4.16134 -11.8599 0 -0 62.8532 PRESSURE: 1705700 -10882.6 151.975 103.308 151.975 -11304.2 -679.166 107.279 -681.529 -13371.5 GPRESSURE: 1705700 685.111 191.509 48.6679 -38.9032 637.555 -265.21 119.826 -575.738 -1112.13 PRESSAVG: 1705700 732.343 83.6162 34.7408 83.6162 665.981 -247.169 39.7831 -244.017 -1358.35 GPRESSAVG: 1705700 729.664 83.8541 43.1197 78.706 675.046 -241.505 30.035 -257.126 -1354.67 ENERGY: 1705700 6443.7894 12139.2550 5017.6547 240.0466 -113565.1719 1166.5093 2.5608 0.0000 35305.4650 -53249.8911 309.3245 -88555.3561 -53066.8368 308.5377 -11852.7594 70.1780 455072.0715 13.3236 16.6802 SMD 1705800 -18.0362 -4.467 -12.2028 0 -0 181.617 PRESSURE: 1705800 -10705.3 -87.8922 678.865 -87.8922 -11207.2 -497.745 681.74 -501.488 -13422.7 GPRESSURE: 1705800 1163.66 -94.7136 382.119 67.056 873.329 -434.407 312.369 -342.3 -1251.5 PRESSAVG: 1705800 693.369 21.0653 194.48 21.0653 520.79 -235.128 196.283 -237.891 -1329.94 GPRESSAVG: 1705800 704.83 21.3113 184.023 23.2218 521.83 -235.457 191.207 -247.794 -1335.49 ENERGY: 1705800 6400.1599 12133.2660 5034.1084 250.5180 -113436.4080 1060.0356 2.7017 0.0000 35327.4196 -53228.1989 309.5169 -88555.6184 -53042.2402 309.5879 -11778.4041 261.8273 454344.7170 -38.5932 -36.2757 SMD 1705900 -17.3965 -4.10298 -12.0758 0 -0 137.141 PRESSURE: 1705900 -11365.8 406.303 431.971 406.303 -11816 -54.5301 443.194 -48.2606 -13787.4 GPRESSURE: 1705900 767.023 558.374 175.606 369.769 459.875 -9.55504 261.866 -50.7375 -1520.31 PRESSAVG: 1705900 810.155 43.5912 101.648 43.5912 552.614 -60.579 107.839 -58.9171 -1391.13 GPRESSAVG: 1705900 808.109 51.5275 115.556 52.3421 555.262 -63.2744 107.819 -47.7998 -1381.08 ENERGY: 1705900 6419.0167 12325.6876 5034.6286 254.6929 -113461.0436 1026.4421 1.6037 0.0000 35142.4766 -53256.4954 307.8965 -88398.9720 -53069.4353 309.3923 -12323.0480 -97.8046 454791.1560 -9.4539 -5.9028 SMD 1706000 -17.9146 -4.63941 -12.1942 0 -0 177.93 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1706000 -11578.5 -21.4619 199.159 -21.4619 -11744.9 -506.044 204.751 -506.836 -13547.6 GPRESSURE: 1706000 695.282 124.001 -34.1049 -94.4228 646.714 -306.351 120.277 -410.484 -1452.4 PRESSAVG: 1706000 750.012 131.355 59.0844 131.355 623.27 -134.141 69.6746 -130.476 -1362.32 GPRESSAVG: 1706000 754.656 129.009 48.9007 110.583 617.746 -130.522 70.107 -119.36 -1369.94 TIMING: 1706000 CPU: 10243.2, 0.0230481/step Wall: 10243.2, 0.0230481/step, 35.5517 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1706000 6335.3344 12204.1227 5113.5199 252.2193 -113489.0472 1216.0644 1.4023 0.0000 35207.2185 -53159.1656 308.4638 -88366.3841 -52971.1969 308.6735 -12290.3006 -36.8022 455670.8905 3.6541 0.8210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1706000 WRITING COORDINATES TO DCD FILE AT STEP 1706000 WRITING COORDINATES TO RESTART FILE AT STEP 1706000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1706000 FINISHED WRITING RESTART VELOCITIES SMD 1706100 -18.4075 -4.56184 -12.1064 0 -0 147.074 PRESSURE: 1706100 -11464.2 268.863 -193.619 268.863 -11777.8 -603.269 -198.093 -607.175 -13727.3 GPRESSURE: 1706100 698.064 -15.0316 -124.388 145.218 450.804 -343.375 -148.847 -325.376 -1701.72 PRESSAVG: 1706100 677.391 149.971 81.6548 149.971 529.177 -94.7664 83.1755 -96.3439 -1173.86 GPRESSAVG: 1706100 672.596 135.937 81.5428 160.314 529.897 -104.722 82.5615 -104.109 -1177.76 ENERGY: 1706100 6479.3446 12041.5032 5031.6011 250.3087 -113287.7255 1059.1942 1.3623 0.0000 35281.5672 -53142.8442 309.1151 -88424.4114 -52955.5364 308.4990 -12323.0747 -184.2853 456189.4723 10.9027 8.2442 SMD 1706200 -18.3453 -4.07864 -11.9974 0 -0 108.87 PRESSURE: 1706200 -11266.8 393.358 -299.075 393.358 -11275.5 -41.2043 -300.06 -40.1707 -13487.3 GPRESSURE: 1706200 927.793 99.1194 49.6922 140.538 751.21 56.5903 -20.0487 113.366 -1167.89 PRESSAVG: 1706200 640.219 71.1436 50.9648 71.1436 651.906 -101.836 46.5766 -101.914 -1253.34 GPRESSAVG: 1706200 651.805 83.2238 50.953 71.4484 648.467 -104.455 48.3022 -102.039 -1246.29 ENERGY: 1706200 6402.8316 12222.2813 5048.8332 246.4154 -113488.2224 1210.9033 2.2324 0.0000 35227.6086 -53127.1166 308.6424 -88354.7252 -52940.2409 308.7613 -12009.8617 170.3700 455354.4001 12.9287 17.9955 SMD 1706300 -17.8452 -4.32768 -11.9763 0 -0 101.191 PRESSURE: 1706300 -11147.3 361.659 -5.67728 361.659 -11166.3 -640.756 -6.80294 -639.134 -13670.6 GPRESSURE: 1706300 1046.9 142.766 82.9789 176.762 794.959 -288.881 203.935 -399.076 -1641.8 PRESSAVG: 1706300 711.178 82.3155 79.0347 82.3155 618.439 -94.3162 78.8116 -96.8369 -1281.34 GPRESSAVG: 1706300 705.599 84.9759 81.4396 89.4696 612.045 -85.3438 73.7884 -103.331 -1282.43 ENERGY: 1706300 6477.5602 12267.9377 4986.1379 236.4390 -113201.0729 1109.6041 2.9296 0.0000 34987.2838 -53133.1805 306.5368 -88120.4643 -52956.4805 308.5469 -11994.7116 66.6858 455592.4676 16.0910 11.7386 SMD 1706400 -17.695 -4.77158 -12.12 0 -0 150.771 PRESSURE: 1706400 -10978.3 74.4971 74.11 74.4971 -11608.9 -243.856 66.6575 -253.25 -13051.7 GPRESSURE: 1706400 935.024 20.6308 184.772 74.601 589.145 -92.9673 159.106 -39.8276 -1133.44 PRESSAVG: 1706400 714.884 87.1258 74.0881 87.1258 598.633 -178.92 68.725 -182.524 -1304.71 GPRESSAVG: 1706400 708.978 87.9972 70.3707 76.2462 600.816 -173.873 74.6568 -170.46 -1301.67 ENERGY: 1706400 6363.7478 12237.3270 5021.7458 252.0905 -113299.5309 1119.8367 2.7090 0.0000 35170.3578 -53131.7165 308.1408 -88302.0742 -52942.2597 308.6397 -11879.6539 130.2415 455878.6502 2.9363 2.7096 SMD 1706500 -17.4953 -4.4583 -11.7117 0 -0 8.5743 PRESSURE: 1706500 -11892.9 -64.2527 220.089 -64.2527 -11482.5 66.4822 222.627 51.2572 -13010 GPRESSURE: 1706500 492.545 81.8864 214.185 -52.4492 630.978 127.934 213.166 -51.8845 -1163.14 PRESSAVG: 1706500 589.052 -6.82995 -16.898 -6.82995 583.953 -45.0113 -17.5249 -57.0026 -1178.53 GPRESSAVG: 1706500 594.039 -2.35064 -14.6356 -4.59525 598.766 -49.7395 -18.3331 -69.1548 -1189.43 ENERGY: 1706500 6445.7910 12189.6948 5022.9382 232.7569 -113336.5377 1197.9594 3.8767 0.0000 35145.5568 -53097.9639 307.9235 -88243.5207 -52918.4098 308.8657 -12128.4613 -13.2051 454985.1467 -1.8407 1.1248 SMD 1706600 -17.6011 -3.98596 -11.749 0 -0 21.1808 PRESSURE: 1706600 -11755 -202.542 -103.619 -202.542 -12135.4 -224.468 -101.73 -239.773 -14155.9 GPRESSURE: 1706600 549.253 43.7497 -173.539 -99.3357 196.298 -183.503 -157.991 -282.947 -1954.41 PRESSAVG: 1706600 665.22 -11.1342 46.8341 -11.1342 581.454 -93.8823 46.9537 -111.201 -1218.02 GPRESSAVG: 1706600 660.54 -19.8538 47.3495 3.64844 573.317 -91.4149 49.5352 -100.561 -1208.3 ENERGY: 1706600 6411.3461 12211.9207 5067.3569 259.1243 -113102.1379 970.2253 4.3683 0.0000 35142.3419 -53035.4545 307.8953 -88177.7965 -52846.8008 308.9944 -12682.0897 -402.9525 455647.7860 9.5512 8.5199 SMD 1706700 -17.9931 -4.23144 -11.8609 0 -0 59.7279 PRESSURE: 1706700 -12076 264.475 434.933 264.475 -11940.4 -272.431 446.846 -284.293 -13553.9 GPRESSURE: 1706700 429.209 297.864 352.455 401.111 290.354 -199.8 254.554 -193.522 -1446.34 PRESSAVG: 1706700 622.828 73.2608 -31.7041 73.2608 599.607 -102.631 -25.6899 -115.22 -1230.97 GPRESSAVG: 1706700 628.693 74.047 -28.6788 63.6652 594.246 -101.194 -24.2536 -115.667 -1230.73 ENERGY: 1706700 6429.3383 12164.7238 4974.3126 242.7332 -113070.7656 985.9146 2.8382 0.0000 35188.6757 -53082.2292 308.3013 -88270.9049 -52893.4104 308.6418 -12523.4339 -242.2576 454908.5147 -2.8443 -2.5969 SMD 1706800 -18.1416 -3.49601 -12.2768 0 -0 203.85 PRESSURE: 1706800 -12152.1 75.3403 125.037 75.3403 -11397.9 -140.12 133.837 -165.321 -13161.5 GPRESSURE: 1706800 486.311 158.327 -3.19067 189.381 838.609 0.424565 -1.92736 113.431 -1177.88 PRESSAVG: 1706800 556.974 78.0487 68.7729 78.0487 631.266 -26.4258 79.1853 -43.146 -1253.74 GPRESSAVG: 1706800 548.248 81.6307 74.6254 72.5572 636.934 -28.0637 75.8597 -44.868 -1256.64 ENERGY: 1706800 6391.0921 12178.0542 5064.1815 258.7993 -113478.8793 1243.3477 3.2486 0.0000 35234.6044 -53105.5514 308.7037 -88340.1558 -52923.1624 308.7717 -12237.1843 49.0132 454072.6842 -21.8325 -23.8190 SMD 1706900 -17.9624 -3.15072 -12.4402 0 -0 260.28 PRESSURE: 1706900 -11982.8 84.2276 94.1881 84.2276 -11835 87.446 100.563 60.289 -13532.3 GPRESSURE: 1706900 392.587 110.061 133.409 210.969 168.792 156.278 -97.5911 311.61 -1478.32 PRESSAVG: 1706900 653.237 72.1092 82.642 72.1092 490.966 -74.96 90.47 -102.905 -1189.24 GPRESSAVG: 1706900 655.574 65.0898 80.2312 81.2345 498.466 -76.4978 93.2564 -100.711 -1195.53 ENERGY: 1706900 6370.4646 12135.1152 5005.9582 242.4480 -113407.6352 1045.4896 5.5758 0.0000 35358.2265 -53244.3573 309.7868 -88602.5838 -53048.5920 309.3596 -12450.0480 -305.6479 454302.0314 -15.0120 -13.8298 SMD 1707000 -18.0558 -3.7268 -11.9356 0 -0 84.6202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1707000 -11191.6 -230.495 115.771 -230.495 -10993.3 118.875 127.549 96.8898 -12758.7 GPRESSURE: 1707000 1178.58 -4.25723 5.81509 -22.6143 1062.02 357.183 42.4628 224.132 -678.85 PRESSAVG: 1707000 705.672 -27.5889 23.3634 -27.5889 639.484 9.01799 31.6623 -14.228 -1267.79 GPRESSAVG: 1707000 703.47 -31.6188 11.7049 -26.167 636.72 2.0866 33.2407 -22.7919 -1262.4 TIMING: 1707000 CPU: 10266.2, 0.0229728/step Wall: 10266.2, 0.0229728/step, 35.4291 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1707000 6456.3391 12161.0333 5014.2691 234.6551 -113537.0103 1325.6272 2.8964 0.0000 35082.4251 -53259.7652 307.3704 -88342.1902 -53071.9136 309.2395 -11647.8638 520.5824 452983.8053 25.7896 25.9306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1707000 WRITING COORDINATES TO DCD FILE AT STEP 1707000 WRITING COORDINATES TO RESTART FILE AT STEP 1707000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1707000 FINISHED WRITING RESTART VELOCITIES SMD 1707100 -17.9047 -4.64259 -12.1247 0 -0 149.984 PRESSURE: 1707100 -12177 -145.714 293.566 -145.714 -12438.4 -173.081 304.242 -179.511 -13646 GPRESSURE: 1707100 263.718 50.8526 148.636 -4.96379 225.952 -109.079 140.356 -0.3369 -1429.3 PRESSAVG: 1707100 558.092 14.2546 54.6788 14.2546 547.224 -17.0656 66.7429 -31.3218 -1192.1 GPRESSAVG: 1707100 558.893 12.4016 48.6838 13.0158 548.651 -17.7671 77.7826 -30.9356 -1192.64 ENERGY: 1707100 6459.0589 12111.8226 5002.7728 248.2946 -113154.9519 977.2825 2.8554 0.0000 34982.0462 -53370.8187 306.4909 -88352.8650 -53192.4666 308.5226 -12753.8003 -313.2086 453759.4097 -28.9283 -28.3646 SMD 1707200 -17.4838 -5.30375 -12.4064 0 -0 247.494 PRESSURE: 1707200 -11360.2 -252.831 491.723 -252.831 -12184.7 -124.433 498.003 -115.317 -12883 GPRESSURE: 1707200 682.757 -238.095 338.664 -203.192 484.853 -188.521 367.29 -97.6919 -878.854 PRESSAVG: 1707200 665.721 45.0226 73.6651 45.0226 527.505 26.3261 81.3719 28.9449 -1104.65 GPRESSAVG: 1707200 665.052 54.5199 76.5183 42.8912 515.299 25.6825 82.3517 39.2637 -1101.12 ENERGY: 1707200 6405.5606 12242.2964 5037.5736 246.6489 -113103.7736 980.6073 2.2324 0.0000 34781.5777 -53407.2768 304.7346 -88188.8545 -53226.9673 307.2507 -12142.6323 96.2520 454959.5401 29.5258 26.4086 LDB: ============= START OF LOAD BALANCING ============== 10278.4 LDB: ============== END OF LOAD BALANCING =============== 10278.4 SMD 1707300 -17.5447 -5.2074 -11.7952 0 -0 34.7947 PRESSURE: 1707300 -11177.6 228.518 174.92 228.518 -11615.5 26.7921 181.374 30.4029 -13356.4 GPRESSURE: 1707300 813.359 136.61 225.79 260.425 707.953 -34.6353 157.702 54.1042 -1190.49 PRESSAVG: 1707300 553.598 -38.4483 68.7523 -38.4483 646.073 -43.1438 74.2784 -33.2604 -1285.38 GPRESSAVG: 1707300 558.442 -41.1912 84.1719 -33.4805 645.392 -36.1191 51.3442 -42.9917 -1284.19 ENERGY: 1707300 6335.5311 12137.8541 5040.7707 251.5392 -113427.4610 1083.4101 2.6974 0.0000 35226.0015 -53349.6569 308.6283 -88575.6584 -53163.6203 306.9646 -12049.8396 110.2732 454332.4760 -28.5692 -26.7858 LDB: ============= START OF LOAD BALANCING ============== 10280.7 LDB: TIME 10280.7 LOAD: AVG 1.51055 MAX 1.55529 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23062 LDB: TIME 10280.7 LOAD: AVG 1.51055 MAX 1.55529 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23062 LDB: ============== END OF LOAD BALANCING =============== 10280.7 SMD 1707400 -17.1159 -4.73015 -11.9607 0 -0 91.9411 PRESSURE: 1707400 -12229.2 -73.5831 179.952 -73.5831 -11787 42.1808 183.826 42.0945 -13573.9 GPRESSURE: 1707400 240.694 -71.42 4.68485 2.86123 352.891 81.1129 -81.5581 190.8 -1494.03 PRESSAVG: 1707400 552.299 37.2652 113.212 37.2652 542.745 84.7141 117.453 87.3735 -1181.44 GPRESSAVG: 1707400 549.295 39.7893 106.491 32.1109 543.434 77.8505 124.527 86.9615 -1180.83 ENERGY: 1707400 6410.1856 12205.0599 5073.2408 238.4970 -113804.4415 1251.6927 2.2516 0.0000 35290.0909 -53333.4231 309.1898 -88623.5140 -53143.6537 308.9688 -12530.0509 -300.1481 455220.0989 -28.7991 -29.3665 SMD 1707500 -17.1651 -4.68282 -12.1474 0 -0 156.474 PRESSURE: 1707500 -11858.3 157.341 149.978 157.341 -11564.8 -82.3498 157.395 -74.7592 -12976.1 GPRESSURE: 1707500 566.082 93.0253 46.7848 -41.1856 412.174 83.3582 74.4305 112.516 -1062.99 PRESSAVG: 1707500 572.624 63.9035 107.826 63.9035 654.323 9.34086 114.867 12.5287 -1155.93 GPRESSAVG: 1707500 568.996 55.7499 105.706 59.7808 659.825 16.2131 119.157 8.65352 -1160.64 ENERGY: 1707500 6311.6728 12183.5489 5055.9372 245.0134 -113522.9819 1214.6833 2.9773 0.0000 35210.2227 -53298.9265 308.4901 -88509.1491 -53107.3022 308.5397 -12133.0638 -28.2441 455330.6617 23.6718 22.7261 SMD 1707600 -17.2306 -5.08477 -11.9528 0 -0 88.5124 PRESSURE: 1707600 -11619.6 -127.813 -289.187 -127.813 -11725.8 357.142 -287.009 362.789 -13158.8 GPRESSURE: 1707600 665.95 -27.2909 -147.975 55.7446 332.019 230.696 -207.145 404.945 -1335.14 PRESSAVG: 1707600 520.801 -37.5384 94.3402 -37.5384 600.404 53.4159 100.64 59.2354 -1203.78 GPRESSAVG: 1707600 524.748 -27.2803 98.0283 -32.7536 598.565 52.1989 90.7391 58.6723 -1199.83 ENERGY: 1707600 6490.7437 12102.3059 5047.0512 249.9780 -113816.7498 1282.4049 2.5176 0.0000 35290.2072 -53351.5414 309.1908 -88641.7485 -53171.1527 308.6520 -12168.0619 -112.3903 454520.1156 -27.5245 -25.5052 SMD 1707700 -16.8301 -5.32424 -11.8481 0 -0 51.7938 PRESSURE: 1707700 -12074.4 28.0432 63.7215 28.0432 -11846.2 54.7988 67.4869 67.7709 -13347.3 GPRESSURE: 1707700 392.771 -46.9415 50.0261 -153.797 284.08 111.297 28.7018 15.4343 -1238.64 PRESSAVG: 1707700 637.169 -101.716 98.6593 -101.716 590.365 9.43104 104.592 21.7196 -1152.72 GPRESSAVG: 1707700 638.864 -108.698 91.0412 -96.3514 591.072 3.25534 114.961 34.7586 -1148.55 ENERGY: 1707700 6468.6062 12160.8898 5080.3055 253.2328 -113490.4338 1138.2574 2.5561 0.0000 34948.9146 -53437.6714 306.2007 -88386.5860 -53255.4107 307.8165 -12422.6048 -187.2632 455129.1673 24.9392 27.1275 SMD 1707800 -17.0671 -5.06654 -11.6369 0 0 -21.9129 PRESSURE: 1707800 -11839.7 192.018 -56.5195 192.018 -11625.7 133.765 -46.8962 161.35 -13411 GPRESSURE: 1707800 527.827 172.718 -137.472 66.522 654.617 -8.98211 -173.209 29.487 -1196.41 PRESSAVG: 1707800 575.543 18.489 86.2565 18.489 550.974 18.7341 92.6618 41.4743 -1100.88 GPRESSAVG: 1707800 575.95 22.6833 89.7272 14.8299 555.281 24.9146 97.7702 24.6529 -1107 ENERGY: 1707800 6393.8448 12087.9214 5012.1245 241.5238 -113435.5325 1076.7490 3.8969 0.0000 35125.4173 -53494.0548 307.7471 -88619.4721 -53307.0417 307.6120 -12292.1313 -4.6569 455385.6706 8.5470 8.0762 SMD 1707900 -17.055 -4.92238 -11.6752 0 0 -8.95829 PRESSURE: 1707900 -11552 29.6645 88.7731 29.6645 -11302.3 31.0559 96.0344 52.1391 -13551.4 GPRESSURE: 1707900 448.555 45.0038 53.121 -17.3764 1041.27 58.989 185.367 -67.6678 -1252.31 PRESSAVG: 1707900 603.012 83.0672 88.647 83.0672 606.235 -110.376 98.8856 -89.4938 -1258.35 GPRESSAVG: 1707900 604.044 90.6325 80.5556 80.3297 613.407 -111.203 96.0439 -79.7299 -1260.62 ENERGY: 1707900 6328.8951 12226.5487 4993.1034 240.9415 -113658.1149 1292.3017 2.7002 0.0000 35070.3938 -53503.2306 307.2650 -88573.6244 -53316.1384 307.6215 -12135.2352 79.1709 455226.7029 -16.3665 -14.3889 SMD 1708000 -16.9879 -4.37712 -11.6854 0 0 -5.76701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1708000 -11585 -321.396 123.187 -321.396 -11489 236.113 129.354 243.242 -13122.7 GPRESSURE: 1708000 783.7 59.7109 72.0407 -217.845 832.429 147.166 222.572 230.074 -973.084 PRESSAVG: 1708000 488.502 112.424 162.742 112.424 673.829 -21.1803 168.25 -8.30877 -1119.15 GPRESSAVG: 1708000 487.582 104.285 171.461 121.586 665.937 -24.0307 167.886 6.04846 -1118.03 TIMING: 1708000 CPU: 10289.2, 0.0229837/step Wall: 10289.2, 0.0229837/step, 35.4396 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1708000 6346.6638 12109.0178 5032.5956 248.4050 -113607.4713 1261.0721 2.2148 0.0000 35174.6948 -53432.8074 308.1788 -88607.5022 -53244.0182 307.5170 -12065.5363 214.3486 455379.0246 14.3938 11.8294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1708000 WRITING COORDINATES TO DCD FILE AT STEP 1708000 WRITING COORDINATES TO RESTART FILE AT STEP 1708000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1708000 FINISHED WRITING RESTART VELOCITIES SMD 1708100 -17.3215 -4.46646 -11.8136 0 -0 38.412 PRESSURE: 1708100 -11533.8 -379.587 70.8271 -379.587 -11895.2 -201.512 77.2714 -176.394 -13628 GPRESSURE: 1708100 1042.75 -78.2292 109.294 -218.118 748.565 -241.689 78.8612 -219.894 -1382.29 PRESSAVG: 1708100 581.51 2.3376 -5.14966 2.3376 677.131 -109.116 0.490606 -92.0269 -1262.45 GPRESSAVG: 1708100 587.576 5.48857 -1.14088 -5.66212 674.049 -106.542 6.09933 -103.695 -1268.08 ENERGY: 1708100 6254.9386 12199.6754 4963.2865 237.4570 -113525.4847 1325.3681 4.0379 0.0000 35151.7387 -53388.9825 307.9777 -88540.7213 -53192.3486 307.3754 -12352.3599 136.3420 454190.8687 -1.2708 -2.1504 SMD 1708200 -17.4001 -4.43902 -11.8055 0 -0 35.2766 PRESSURE: 1708200 -11349 -40.5594 241.614 -40.5594 -11980.3 -416.543 256.262 -398.62 -13763.5 GPRESSURE: 1708200 783.948 -8.92591 245.015 190.74 475.374 -295.877 138.978 -49.4264 -1780.53 PRESSAVG: 1708200 714.976 58.5119 85.3151 58.5119 570.885 -91.3054 99.036 -73.4389 -1303.55 GPRESSAVG: 1708200 699.302 52.6078 83.0764 63.6647 579.47 -93.047 92.6715 -71.1316 -1296.54 ENERGY: 1708200 6472.3694 12232.2410 4984.6674 251.5820 -113217.9696 899.2165 3.8217 0.0000 35059.1693 -53314.9024 307.1666 -88374.0717 -53133.0205 308.5063 -12364.2464 -173.7363 454157.5483 -5.8953 -5.9217 SMD 1708300 -17.13 -4.43828 -12.1915 0 -0 169.007 PRESSURE: 1708300 -11542.7 129.918 165.042 129.918 -12030.9 -55.3659 169.784 -36.6997 -13350.8 GPRESSURE: 1708300 586.428 223.409 71.3256 47.862 250.84 42.232 32.6285 147.742 -1381.65 PRESSAVG: 1708300 675.797 66.0188 43.6806 66.0188 669.5 -175.977 55.5379 -157.017 -1263.77 GPRESSAVG: 1708300 674.494 62.4198 37.3189 64.9279 668.869 -175.175 56.7757 -166.788 -1265.98 ENERGY: 1708300 6407.2145 12210.7253 5021.2778 248.3039 -113234.1903 1142.8759 3.4843 0.0000 35149.2884 -53051.0203 307.9562 -88200.3086 -52867.8406 309.1323 -12308.1365 -181.4591 454882.5853 27.1744 25.7944 SMD 1708400 -16.9854 -4.23397 -11.8296 0 -0 42.9322 PRESSURE: 1708400 -11661.5 204.116 -247.261 204.116 -11543.3 -548.534 -243.212 -536.404 -13191.4 GPRESSURE: 1708400 619.472 193.169 -226.351 180.221 756.178 -281.198 -203.053 -161.285 -911.266 PRESSAVG: 1708400 606.532 146.443 -52.5737 146.443 629.65 -196.175 -48.377 -180.047 -1236.23 GPRESSAVG: 1708400 615.089 149.414 -45.4464 140.15 622.087 -204.172 -57.3453 -160.391 -1232.6 ENERGY: 1708400 6347.8913 12188.3874 5028.3259 235.4637 -113392.7052 1235.0961 3.3289 0.0000 35358.3504 -52995.8614 309.7879 -88354.2118 -52805.5186 310.0070 -12132.0569 154.7946 454267.3871 -0.0162 1.5266 SMD 1708500 -17.0319 -4.37807 -11.735 0 -0 9.73769 PRESSURE: 1708500 -11081.8 -235.043 9.76769 -235.043 -11187.3 -74.0379 16.1699 -69.7002 -13794.7 GPRESSURE: 1708500 935.97 -95.5822 134.706 -83.1 1000.71 26.4682 160.515 40.0946 -1215.82 PRESSAVG: 1708500 513.783 87.2509 1.76774 87.2509 672.986 -74.474 9.12881 -68.6406 -1341.29 GPRESSAVG: 1708500 503.752 83.4253 1.69957 88.2094 678.888 -71.393 23.2908 -87.1036 -1336.08 ENERGY: 1708500 6397.5951 12162.5714 5040.8760 250.7787 -113390.7159 1285.6423 2.0230 0.0000 35244.1399 -53007.0894 308.7872 -88251.2294 -52823.9812 310.0186 -12021.2783 240.2837 454214.8259 -51.5073 -51.1481 SMD 1708600 -16.9646 -4.46051 -11.6603 0 0 -16.5562 PRESSURE: 1708600 -11832.4 3.19217 -35.4734 3.19217 -11882.6 -73.3011 -29.8154 -67.2164 -13275.9 GPRESSURE: 1708600 343.35 -138.649 -57.1459 94.5881 370.88 171.061 10.9722 105.937 -1152.1 PRESSAVG: 1708600 553.343 -7.54318 35.7403 -7.54318 763.178 -99.8517 39.6961 -93.966 -1258.42 GPRESSAVG: 1708600 561.966 -1.16779 38.666 -10.5113 760.539 -90.2718 38.6334 -86.9381 -1260.49 ENERGY: 1708600 6439.7072 12134.6059 5079.0375 237.6838 -113406.9326 1098.3410 2.8147 0.0000 35446.4180 -52968.3245 310.5595 -88414.7425 -52781.3525 310.2434 -12330.3171 -145.9557 454404.9709 19.3685 20.6721 SMD 1708700 -16.9779 -4.57757 -11.4817 0 0 -78.975 PRESSURE: 1708700 -11829.4 279.327 170.508 279.327 -11510 -81.7779 164.731 -73.2184 -13832.8 GPRESSURE: 1708700 497.406 -71.2042 319.624 81.0588 336.27 -159.1 83.359 89.2545 -1686.51 PRESSAVG: 1708700 599.28 79.9226 -7.66966 79.9226 598.181 -63.3731 -7.89393 -57.1542 -1321.69 GPRESSAVG: 1708700 601.235 71.0068 -17.0436 87.3089 596.933 -73.8428 -2.30866 -56.9017 -1325.6 ENERGY: 1708700 6305.8371 12313.4784 5035.6944 239.0310 -113132.1863 908.8862 3.5966 0.0000 35336.7619 -52988.9007 309.5987 -88325.6626 -52798.6550 310.3877 -12390.7321 -284.2777 454244.1526 -41.4100 -42.4777 SMD 1708800 -16.9752 -4.41095 -11.7926 0 -0 28.7107 PRESSURE: 1708800 -12153.3 1.58671 202.335 1.58671 -11753.8 -127.945 194.66 -120.189 -13365.9 GPRESSURE: 1708800 421.736 -134.84 191.612 -107.794 476.527 -178.272 263.724 -420.233 -1122.46 PRESSAVG: 1708800 659.144 45.7377 17.3197 45.7377 690.005 -92.4953 8.15192 -82.9361 -1368.54 GPRESSAVG: 1708800 654.101 45.8053 25.7114 50.0346 699.062 -89.6112 -2.88792 -82.4391 -1361.13 ENERGY: 1708800 6412.7791 12189.7984 5089.2538 235.2150 -113198.2106 929.4780 4.8575 0.0000 35293.0547 -53043.7740 309.2158 -88336.8287 -52856.3870 309.4170 -12424.3394 -74.7308 453303.5068 -6.4649 -2.6549 SMD 1708900 -16.9763 -4.54743 -11.7137 0 -0 0.931496 PRESSURE: 1708900 -11579.4 164.352 -314.859 164.352 -11489.4 -336.418 -321.865 -325.572 -13573.8 GPRESSURE: 1708900 546.596 -113.818 -318.173 122.386 771.904 -23.0166 -182.611 -215.958 -1411.22 PRESSAVG: 1708900 600.963 27.4897 -75.4552 27.4897 717.277 -49.0041 -82.3143 -37.784 -1274.67 GPRESSAVG: 1708900 605.825 37.4965 -80.7044 10.7773 716.881 -53.5787 -77.8506 -40.1249 -1286.59 ENERGY: 1708900 6362.3538 12208.0337 5091.0742 255.5508 -113228.6001 1163.0380 3.8701 0.0000 35149.2083 -52995.4714 307.9555 -88144.6796 -52806.7364 309.1207 -12214.2113 -30.9084 454408.0441 14.5240 12.0391 SMD 1709000 -17.3275 -4.49908 -11.7311 0 -0 6.63264 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1709000 -11569.4 372.972 -147.86 372.972 -11653 -263.468 -152.104 -253.926 -13083.6 GPRESSURE: 1709000 743.326 222.682 -219.182 143.967 516.998 -168.597 -121.874 -83.8849 -1214.19 PRESSAVG: 1709000 682.415 15.1076 -142.819 15.1076 607.076 -101.938 -151.338 -89.5507 -1327.69 GPRESSAVG: 1709000 684.585 16.0024 -134.629 11.2621 600.043 -95.4727 -148.4 -86.3174 -1322.87 TIMING: 1709000 CPU: 10312, 0.0228426/step Wall: 10312, 0.0228426/step, 35.2157 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1709000 6378.9346 12083.0659 5004.8809 237.9928 -113473.1231 1276.0116 2.9265 0.0000 35579.0268 -52910.2840 311.7213 -88489.3108 -52718.6849 309.9385 -12102.0030 15.3770 455852.0861 -12.7322 -12.7474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1709000 WRITING COORDINATES TO DCD FILE AT STEP 1709000 WRITING COORDINATES TO RESTART FILE AT STEP 1709000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1709000 FINISHED WRITING RESTART VELOCITIES SMD 1709100 -17.7698 -4.47314 -11.7204 0 -0 2.55439 PRESSURE: 1709100 -11119.8 460.037 -49.4514 460.037 -11336.1 75.7723 -49.6824 83.848 -13126.2 GPRESSURE: 1709100 994.66 448.216 183.089 201.92 541.792 215.427 88.8141 80.4748 -996.816 PRESSAVG: 1709100 583.776 122.824 -17.2314 122.824 726.423 -12.3716 -20.1249 -6.08196 -1297.1 GPRESSAVG: 1709100 584.213 123.909 -9.02658 130.836 719.32 -4.72585 -12.4195 -12.7659 -1301.33 ENERGY: 1709100 6453.9760 12149.4447 4979.0441 250.6390 -113351.1613 1111.5091 3.3601 0.0000 35431.6877 -52971.5006 310.4304 -88403.1883 -52787.9178 310.1719 -11860.7085 179.8784 456493.7492 4.3663 0.7343 SMD 1709200 -17.3472 -4.52396 -11.8957 0 -0 63.134 PRESSURE: 1709200 -12057.1 -479.565 -76.999 -479.565 -11926.3 264.084 -78.4962 263.57 -13849.5 GPRESSURE: 1709200 64.1477 -348.338 -55.815 -247.29 61.4357 384.706 84.4529 114.835 -1670.06 PRESSAVG: 1709200 687.278 21.9646 31.7003 21.9646 640.789 110.85 31.75 115.86 -1309.31 GPRESSAVG: 1709200 682.583 18.411 29.6141 36.7234 648.916 104.898 24.108 110.784 -1304.02 ENERGY: 1709200 6397.2282 12186.2587 5001.2021 266.7855 -113182.7961 974.5985 2.3613 0.0000 35392.0505 -52962.3113 310.0831 -88354.3618 -52776.1504 310.1288 -12610.9356 -514.8243 456352.1553 6.2528 9.1605 SMD 1709300 -16.9782 -4.67169 -11.9471 0 -0 80.6312 PRESSURE: 1709300 -11739 -37.8841 -48.664 -37.8841 -11656.2 -51.5168 -47.856 -51.8312 -13167 GPRESSURE: 1709300 716.35 24.969 48.6978 53.1331 532.41 -50.0827 -32.8317 -276.618 -1145.62 PRESSAVG: 1709300 673.334 -51.2684 -118.658 -51.2684 563.448 118.172 -118.403 117.39 -1253.18 GPRESSAVG: 1709300 679.165 -61.6811 -131.108 -57.5994 569.211 112.5 -120.306 127.986 -1253.4 ENERGY: 1709300 6349.9917 12133.7023 5015.3388 237.9272 -113444.2728 1372.6185 2.5737 0.0000 35324.2385 -53007.8822 309.4890 -88332.1208 -52823.2694 309.6629 -12187.4125 34.3805 455161.9851 -5.4666 -1.6758 SMD 1709400 -17.0878 -4.91508 -11.7014 0 0 -5.08163 PRESSURE: 1709400 -12409 72.9765 153.005 72.9765 -12173.5 -35.1734 156.945 -37.3386 -13977.6 GPRESSURE: 1709400 321.949 106.851 149.254 146.105 214.064 -52.0651 50.8715 -61.5547 -1799.81 PRESSAVG: 1709400 715.115 -31.9252 -75.8432 -31.9252 553.833 70.9959 -73.0596 67.8278 -1240.79 GPRESSAVG: 1709400 716.086 -16.8176 -75.7885 -37.0733 557.004 77.6872 -76.5575 62.4867 -1247.73 ENERGY: 1709400 6386.7620 12252.6061 4971.6659 267.1424 -113359.5476 1199.7982 3.5090 0.0000 35328.3964 -52949.6675 309.5254 -88278.0640 -52761.9424 309.8457 -12853.3811 -421.2663 455638.2051 9.3853 8.4519 SMD 1709500 -16.8005 -4.46096 -11.7534 0 -0 12.6516 PRESSURE: 1709500 -11557 -388.511 -36.4636 -388.511 -11702.5 132.453 -28.8444 128.858 -12451.7 GPRESSURE: 1709500 917.574 -16.7871 -46.5947 -113.733 1000.38 196.306 58.3713 211.9 -662.887 PRESSAVG: 1709500 628.601 19.1249 -45.4178 19.1249 531.908 114.241 -39.3351 110.23 -1086.73 GPRESSAVG: 1709500 630.847 15.1393 -39.8178 28.5344 516.722 110.635 -35.7424 103.746 -1073.96 ENERGY: 1709500 6304.2614 12204.7843 5033.2574 256.2546 -113389.3673 1244.1395 3.2442 0.0000 35442.1714 -52901.2545 310.5223 -88343.4260 -52716.6921 310.2602 -11903.7457 418.3552 455326.2520 24.5921 24.5361 SMD 1709600 -17.2587 -4.12255 -11.8646 0 -0 50.9279 PRESSURE: 1709600 -11440.9 190.307 -223.686 190.307 -11903.6 11.225 -212.33 10.5688 -13129.1 GPRESSURE: 1709600 1033.49 186.285 -179.004 149.509 622.578 50.0344 -71.1141 -50.2478 -1017.75 PRESSAVG: 1709600 701.77 6.4124 -124.969 6.4124 462.228 88.8171 -115.858 88.5137 -1153.06 GPRESSAVG: 1709600 696.841 7.34206 -126.913 -1.82161 463.314 82.7684 -111.888 103.454 -1163.33 ENERGY: 1709600 6459.6542 12163.8442 5053.8550 256.3242 -113383.4850 1195.4373 4.2440 0.0000 35299.4891 -52950.6371 309.2722 -88250.1261 -52765.0393 309.9790 -12157.8537 212.7744 454927.9426 3.6458 -1.0572 SMD 1709700 -17.5178 -4.47509 -11.9247 0 -0 71.4593 PRESSURE: 1709700 -11534.6 -154.983 47.7875 -154.983 -12262.4 -7.02887 59.6884 -8.45649 -14222.2 GPRESSURE: 1709700 598.54 -52.8765 164.838 -76.1019 361.539 28.9313 -20.9443 -211.679 -2065.48 PRESSAVG: 1709700 705.503 -5.28069 -48.2547 -5.28069 536.662 76.5363 -38.1377 75.7305 -1209.8 GPRESSAVG: 1709700 697.002 -7.69675 -43.8241 2.42829 534.369 79.7309 -48.7925 75.7853 -1204.76 ENERGY: 1709700 6500.4639 12087.2716 5024.4740 230.6839 -113240.9193 1026.1711 2.0482 0.0000 35392.4779 -52977.3288 310.0869 -88369.8067 -52790.5848 310.3398 -12673.0770 -368.4671 455637.3486 10.7879 8.8715 SMD 1709800 -17.9831 -4.91181 -12.0623 0 -0 118.924 PRESSURE: 1709800 -11072.3 -494.287 -118.297 -494.287 -11721.2 -88.043 -117.207 -81.1326 -13468.9 GPRESSURE: 1709800 861.629 -302.994 -52.491 -21.3278 294.545 -58.1763 -126.6 129.311 -1454.14 PRESSAVG: 1709800 761.27 -1.35183 67.453 -1.35183 521.852 34.2372 73.7771 38.8186 -1270.18 GPRESSAVG: 1709800 762.861 4.98493 71.5855 -5.68669 526.107 40.1586 73.209 29.6228 -1274.11 ENERGY: 1709800 6358.3301 12227.4648 4993.9148 251.9076 -113295.7589 1136.9423 2.1882 0.0000 35317.6456 -53007.3655 309.4312 -88325.0110 -52820.1435 309.4432 -12087.4562 -99.3232 455349.6285 4.3157 4.9512 SMD 1709900 -17.7075 -4.80803 -11.6065 0 0 -39.7641 PRESSURE: 1709900 -11041.8 -105.204 199.314 -105.204 -11116.1 -639.944 202.902 -637.121 -12875 GPRESSURE: 1709900 997.246 215.748 148.387 92.2787 832.162 -154.379 314.618 -246.934 -768.944 PRESSAVG: 1709900 681.473 4.49515 34.855 4.49515 522.573 49.7288 37.8951 56.85 -1255.57 GPRESSAVG: 1709900 686.354 2.06318 21.9944 0.28908 520.573 54.2855 44.1292 62.6496 -1252.28 ENERGY: 1709900 6395.2838 12242.2317 5027.1778 245.5232 -113323.6533 1163.7925 2.2126 0.0000 35223.9232 -53023.5086 308.6101 -88247.4318 -52834.1141 308.4415 -11677.6400 353.4881 454454.0009 -17.1731 -15.1187 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1710000 -17.2111 -4.73352 -11.5714 0 0 -52.3333 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1710000 -11340.9 -533.966 -31.0034 -533.966 -11565.3 -326.651 -31.5594 -335.803 -13568 GPRESSURE: 1710000 765.919 -459.768 21.6205 -479.15 557.982 -108.306 207.858 -184.941 -1323.79 PRESSAVG: 1710000 711.412 -50.078 23.5956 -50.078 643.705 -31.6118 27.1942 -37.7306 -1378.12 GPRESSAVG: 1710000 722.001 -56.9862 37.8876 -44.8244 645.648 -25.6711 13.1512 -35.0418 -1379.52 TIMING: 1710000 CPU: 10335, 0.0229362/step Wall: 10335, 0.0229362/step, 35.3536 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710000 6398.4291 12199.2029 4973.7050 263.3114 -113375.5169 1354.1561 3.0750 0.0000 35112.8777 -53070.7598 307.6372 -88183.6374 -52883.7148 309.2007 -12158.0470 0.0375 454192.6242 -7.6693 -3.9557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1710000 WRITING COORDINATES TO DCD FILE AT STEP 1710000 WRITING COORDINATES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART VELOCITIES SMD 1710100 -17.5663 -4.96364 -11.9448 0 -0 77.0501 PRESSURE: 1710100 -11461.3 -285.013 -386.138 -285.013 -11888.9 -62.9376 -397.852 -72.1083 -13229 GPRESSURE: 1710100 503.019 -105.647 -404.31 -204.972 406.16 38.9489 -194.621 -40.5779 -1304.93 PRESSAVG: 1710100 689.56 -65.6777 11.7247 -65.6777 666.987 18.0325 4.85185 9.47369 -1268.52 GPRESSAVG: 1710100 683.673 -68.9802 4.13275 -71.5542 673.825 2.96675 17.6204 8.06412 -1268.87 ENERGY: 1710100 6397.0514 12360.6555 4979.1701 244.3397 -113143.7370 1063.7761 2.9375 0.0000 35033.7749 -53062.0318 306.9441 -88095.8067 -52878.3523 308.6110 -12193.0664 -131.9165 455308.7276 29.3409 29.5410 SMD 1710200 -17.479 -5.28274 -11.9903 0 -0 92.494 PRESSURE: 1710200 -11640.2 -434.313 216.574 -434.313 -11567.3 -72.1136 210.127 -75.0177 -13756.6 GPRESSURE: 1710200 648.1 -141.478 225.486 -218.953 474.271 -183.875 302.416 -3.41596 -1560.26 PRESSAVG: 1710200 603.24 -44.5951 7.58295 -44.5951 713.619 -10.2841 -0.544505 -16.4524 -1315.41 GPRESSAVG: 1710200 606.388 -37.5979 9.05664 -44.8995 713.569 -4.88034 2.77207 -13.5994 -1317.29 ENERGY: 1710200 6451.9163 12246.7100 5000.6955 224.1500 -112983.7392 902.9813 2.9311 0.0000 35034.0688 -53120.2862 306.9467 -88154.3550 -52942.0267 309.1171 -12321.3582 -145.9615 455961.0780 0.4840 0.8879 SMD 1710300 -17.4508 -5.22356 -11.7851 0 -0 20.8817 PRESSURE: 1710300 -11248.7 112.817 -298.733 112.817 -11248.1 170.13 -292.543 174.13 -13093.5 GPRESSURE: 1710300 860.188 150.293 -63.9284 104.691 1076.29 72.3522 -18.7431 -109.239 -917.247 PRESSAVG: 1710300 758.532 -66.3268 7.85926 -66.3268 565.164 -25.709 5.54671 -24.4882 -1336.64 GPRESSAVG: 1710300 746.327 -68.9203 1.02412 -62.7393 567.935 -28.7045 10.6021 -34.8336 -1332.12 ENERGY: 1710300 6392.9543 12095.1573 4963.3193 243.9545 -113351.6731 1234.1341 1.4452 0.0000 35268.5814 -53152.1270 309.0014 -88420.7084 -52963.8103 308.4381 -11863.4343 339.7435 455777.5608 -4.3158 -5.9522 SMD 1710400 -16.8905 -5.04343 -11.7884 0 -0 21.6763 PRESSURE: 1710400 -11373.9 58.8764 -413.096 58.8764 -11965.1 249.049 -408.905 256.861 -13822.7 GPRESSURE: 1710400 482.159 -58.7849 -85.122 25.045 298.816 287.33 -73.7345 171.73 -1577.72 PRESSAVG: 1710400 745.085 -17.8879 -75.6428 -17.8879 652.367 -63.3324 -68.4782 -55.5121 -1459.19 GPRESSAVG: 1710400 756.373 -13.252 -71.1083 -22.8251 639.264 -55.0625 -77.2067 -58.5193 -1462.42 ENERGY: 1710400 6431.3432 12144.8576 4972.2253 243.2996 -113045.5111 1052.0233 1.5731 0.0000 35068.5826 -53131.6064 307.2491 -88200.1890 -52941.1092 308.7065 -12387.2259 -265.5802 456134.0303 -20.5806 -22.2613 SMD 1710500 -16.993 -4.9544 -11.8595 0 -0 46.0184 PRESSURE: 1710500 -10590.5 -111.853 -198.881 -111.853 -11090.7 -74.7117 -198.051 -73.4801 -13531.4 GPRESSURE: 1710500 1394.77 -87.967 38.4328 -219.772 967.136 -69.1116 -125.992 -184.375 -841.115 PRESSAVG: 1710500 864.731 -37.9012 1.14375 -37.9012 554.807 85.5012 4.9329 89.6114 -1359.94 GPRESSAVG: 1710500 854.562 -31.1682 -8.43687 -24.4614 566.08 80.3664 9.10202 100.802 -1358.19 ENERGY: 1710500 6392.5014 12230.3981 4995.3042 236.8103 -113344.6066 1298.8785 1.6817 0.0000 35074.5812 -53114.4512 307.3017 -88189.0324 -52925.8924 307.6658 -11737.5367 506.9312 455365.8836 19.8667 20.8166 SMD 1710600 -17.4689 -4.79133 -11.562 0 0 -57.6724 PRESSURE: 1710600 -12091.9 90.4883 -217.289 90.4883 -11309.9 -212.975 -210.277 -202.789 -14436.2 GPRESSURE: 1710600 515.499 -44.22 -139.604 -158.409 780.971 -319.484 159.906 -311.703 -1923.4 PRESSAVG: 1710600 818.072 75.5779 11.8954 75.5779 690.383 46.1136 19.0298 51.9896 -1474.41 GPRESSAVG: 1710600 826.64 68.4422 24.2291 61.4176 690.926 37.0221 12.2059 57.3447 -1472.6 ENERGY: 1710600 6407.9320 12234.4643 4942.0997 244.7590 -113457.0846 1262.9520 1.8249 0.0000 35208.7618 -53154.2908 308.4773 -88363.0526 -52968.8755 308.4960 -12612.6588 -208.9781 456130.7917 11.3489 14.9880 SMD 1710700 -17.3965 -4.57734 -11.6354 0 0 -32.509 PRESSURE: 1710700 -11574.6 119.017 -253.419 119.017 -11221.1 298.212 -240.655 312.048 -13304.2 GPRESSURE: 1710700 753.474 264.987 -154.167 237.476 962.495 360.471 -256.284 164.282 -1315.49 PRESSAVG: 1710700 798.786 -13.538 21.7289 -13.538 787.995 -60.3525 30.2713 -47.4296 -1583.86 GPRESSAVG: 1710700 796.731 -17.3135 9.24857 -7.54977 783.363 -48.7181 27.0721 -53.2159 -1584.64 ENERGY: 1710700 6451.5242 12252.5408 5048.5805 241.6673 -113407.6295 1232.9751 1.9460 0.0000 35074.6675 -53103.7281 307.3024 -88178.3956 -52916.9564 309.8193 -12033.2997 133.4939 455612.5210 0.9752 -1.5147 SMD 1710800 -17.1826 -4.57648 -11.5402 0 0 -65.9373 PRESSURE: 1710800 -11607.5 13.5686 288.767 13.5686 -11540.1 231.014 295.242 242.854 -14015.7 GPRESSURE: 1710800 594.058 3.13127 245.301 -103.538 601.91 171.056 208.56 -36.7767 -1815.34 PRESSAVG: 1710800 758.553 19.3927 130.222 19.3927 719.223 -87.7673 139.902 -73.4635 -1463.18 GPRESSAVG: 1710800 758.324 14.2626 138.573 26.9653 719.367 -100.989 142.661 -72.8273 -1460.35 ENERGY: 1710800 6435.4939 12247.6728 5067.7584 239.6036 -113422.4565 1136.9566 2.0715 0.0000 35262.0340 -53030.8657 308.9440 -88292.8997 -52841.8463 309.5090 -12387.7637 -206.4557 455767.4749 4.8664 5.7808 SMD 1710900 -17.3042 -4.59558 -11.4277 0 0 -105.359 PRESSURE: 1710900 -11641.9 131.952 178.29 131.952 -11802.5 0.60008 188.167 13.7349 -13840.8 GPRESSURE: 1710900 699.28 151.093 182.025 136.994 557.495 -12.6997 99.634 -11.2677 -1697.72 PRESSAVG: 1710900 812.461 3.47033 50.8843 3.47033 768.538 28.398 59.0531 38.9486 -1532.52 GPRESSAVG: 1710900 809.393 23.3995 56.4671 -10.9054 766.562 35.7631 64.6496 37.6986 -1536.57 ENERGY: 1710900 6394.6406 12219.9954 5043.7412 253.1797 -113363.7448 1142.6618 3.8705 0.0000 35311.8068 -52993.8487 309.3801 -88305.6556 -52806.2213 310.0012 -12428.4205 -146.9803 454789.5831 16.1590 13.1295 SMD 1711000 -17.1583 -4.49925 -11.5229 0 0 -72.6338 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1711000 -12128 -249.371 -141.11 -249.371 -11401.9 272.782 -135.961 279.907 -13488.5 GPRESSURE: 1711000 412.861 -85.6542 26.7388 20.9103 491.055 286.782 -78.7877 325.471 -1525.22 PRESSAVG: 1711000 666.316 25.6273 -53.1516 25.6273 735.779 -130.842 -44.7885 -117.522 -1340.36 GPRESSAVG: 1711000 664.132 10.752 -68.1554 36.4567 735.452 -119.528 -46.8099 -114.747 -1342.82 TIMING: 1711000 CPU: 10357.9, 0.0228951/step Wall: 10357.9, 0.0228951/step, 35.2838 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1711000 6354.6654 12326.9115 4980.6672 234.5856 -113468.4254 1199.9570 5.5008 0.0000 35371.0063 -52995.1315 309.8988 -88366.1378 -52804.0350 310.0565 -12339.4851 -207.1013 454641.0351 20.5782 18.9226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1711000 WRITING COORDINATES TO DCD FILE AT STEP 1711000 WRITING COORDINATES TO RESTART FILE AT STEP 1711000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1711000 FINISHED WRITING RESTART VELOCITIES SMD 1711100 -17.2622 -4.15597 -11.7213 0 0 -4.07364 PRESSURE: 1711100 -11973.4 -61.9011 42.7081 -61.9011 -10527.9 -206.36 46.0527 -203.085 -13151.3 GPRESSURE: 1711100 889.173 55.4871 181.842 170.674 1172 -190.527 218.743 118.995 -850.59 PRESSAVG: 1711100 532.396 55.9889 -11.1971 55.9889 719.308 -101.954 -7.66627 -94.0162 -1328.19 GPRESSAVG: 1711100 543.132 61.7501 -4.54253 58.2054 723.362 -96.368 -10.265 -107.357 -1332.66 ENERGY: 1711100 6418.7745 12206.7741 5040.8670 238.2452 -113497.0655 1364.4663 3.2328 0.0000 35367.9056 -52856.7998 309.8716 -88224.7054 -52672.5591 309.6297 -11884.2117 403.5267 454360.8977 -25.4957 -22.0550 SMD 1711200 -17.2697 -4.1455 -11.875 0 -0 48.9851 PRESSURE: 1711200 -12035.1 -218.626 -115.683 -218.626 -11129.7 -155.096 -110.658 -161.46 -13600.6 GPRESSURE: 1711200 711.911 -316.374 -184.68 -270.184 860.646 -193.201 -96.0616 -167.287 -995.96 PRESSAVG: 1711200 604.177 -66.5326 -12.4806 -66.5326 762.738 -89.0384 -3.49499 -92.0663 -1320.52 GPRESSAVG: 1711200 597.489 -64.4686 -5.75892 -67.7521 759.11 -108.732 4.8386 -84.1511 -1312.5 ENERGY: 1711200 6390.7463 12202.6821 5052.1040 264.1511 -113566.2399 1446.4945 5.3507 0.0000 35255.7949 -52948.9162 308.8893 -88204.7111 -52765.1567 309.8295 -12255.1468 192.1989 455362.7387 15.4644 14.6987 LDB: ============= START OF LOAD BALANCING ============== 10370 LDB: ============== END OF LOAD BALANCING =============== 10370 SMD 1711300 -17.428 -3.97991 -11.6956 0 0 -13.7033 PRESSURE: 1711300 -11571.3 417.653 17.5911 417.653 -11099.5 -424.847 26.1699 -428.895 -13400.8 GPRESSURE: 1711300 817.646 134.171 -256.274 181.805 930.721 -220.016 -79.2138 -511.024 -1052.02 PRESSAVG: 1711300 550.301 35.3064 -23.87 35.3064 700.446 -64.2647 -17.0207 -69.7082 -1249.82 GPRESSAVG: 1711300 541.378 30.1587 -31.0785 23.3644 697.203 -60.3354 -14.8653 -69.7441 -1250.54 ENERGY: 1711300 6353.7222 12324.0823 5036.6922 248.7480 -113484.1945 1281.8452 5.2286 0.0000 35291.0236 -52942.8524 309.1980 -88233.8760 -52754.7257 309.8088 -12023.8713 232.1151 455395.6377 0.3088 -3.9877 LDB: ============= START OF LOAD BALANCING ============== 10372.3 LDB: TIME 10372.3 LOAD: AVG 1.50817 MAX 1.54509 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22804 LDB: TIME 10372.3 LOAD: AVG 1.50817 MAX 1.54509 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22804 LDB: ============== END OF LOAD BALANCING =============== 10372.3 SMD 1711400 -17.3666 -3.53789 -11.2803 0 0 -158.314 PRESSURE: 1711400 -11506.5 368.896 247.884 368.896 -11302.6 -254.568 254.693 -257.416 -13430.6 GPRESSURE: 1711400 952.366 80.7005 104.163 -64.8526 965.788 68.0643 220.602 -115.179 -1142.09 PRESSAVG: 1711400 504.926 213.578 -7.88646 213.578 681.924 -29.2951 2.1936 -32.6372 -1220.86 GPRESSAVG: 1711400 510.635 209.992 -0.701805 212.332 692.344 -25.4745 -6.67945 -41.1629 -1220.5 ENERGY: 1711400 6363.2045 12196.2090 4964.7695 229.9444 -113395.6359 1391.5935 3.0436 0.0000 35317.3059 -52929.5654 309.4283 -88246.8714 -52742.2888 309.4750 -12079.9238 258.6869 455268.0690 -11.3382 -5.8407 SMD 1711500 -17.1421 -3.66068 -11.2786 0 0 -159.245 PRESSURE: 1711500 -11456.2 201.245 -144.297 201.245 -11787.5 28.4258 -135.819 23.7205 -13254.5 GPRESSURE: 1711500 713.55 239.643 55.7742 368.454 350.931 15.0943 38.7761 60.4006 -1169.34 PRESSAVG: 1711500 603.97 63.117 60.5629 63.117 782.181 -23.3478 67.6037 -28.2533 -1298.28 GPRESSAVG: 1711500 601.737 74.6666 54.1374 65.1017 767.777 -20.6057 74.1386 -26.7037 -1294.14 ENERGY: 1711500 6335.5919 12373.7258 5026.5187 252.6204 -113556.2274 1406.7308 2.6324 0.0000 35199.6304 -52958.7770 308.3973 -88158.4074 -52766.8345 310.0547 -12166.0603 -34.9531 456397.8547 29.2892 25.1254 SMD 1711600 -17.4311 -4.17157 -11.4127 0 0 -112.998 PRESSURE: 1711600 -11713.7 148.987 -52.4911 148.987 -11685.3 90.3347 -44.5204 86.8133 -13426 GPRESSURE: 1711600 481.072 214.209 252.375 251.838 467.032 112.119 -4.5033 0.72605 -1312.21 PRESSAVG: 1711600 613.852 79.7314 182.801 79.7314 638.068 1.28772 193.726 -6.85203 -1236.42 GPRESSAVG: 1711600 617.998 76.1481 182.387 86.2461 644.66 -4.51259 189.317 -5.65715 -1243.26 ENERGY: 1711600 6350.8938 12218.1488 5006.0165 247.0696 -113393.8167 1215.6484 2.2479 0.0000 35348.5069 -53005.2847 309.7016 -88353.7916 -52818.6092 309.7232 -12274.9844 -121.3675 456603.8559 5.1650 6.4674 SMD 1711700 -17.6043 -4.43902 -11.9526 0 -0 74.2048 PRESSURE: 1711700 -11531.4 -246.956 134.49 -246.956 -11464.5 26.9958 132.953 24.5049 -13647.8 GPRESSURE: 1711700 740.376 -25.739 358.979 -155.367 607.145 -15.053 341.467 -72.2453 -1502.29 PRESSAVG: 1711700 629.668 51.409 52.8113 51.409 656.455 -44.91 54.5549 -48.0088 -1318.65 GPRESSAVG: 1711700 624.698 40.4843 38.6041 46.4628 655.545 -42.5184 59.3589 -44.4934 -1308 ENERGY: 1711700 6430.8917 12297.8970 4982.2666 278.8898 -113312.6651 1071.2436 3.4630 0.0000 35355.0287 -52892.9848 309.7588 -88248.0135 -52707.6747 309.6361 -12214.5782 -51.5899 455051.8761 -10.8440 -9.2512 SMD 1711800 -17.5627 -4.5943 -12.0238 0 -0 98.5963 PRESSURE: 1711800 -11582.2 -209.297 12.0588 -209.297 -11278.4 -164.681 13.2942 -159.661 -13464.5 GPRESSURE: 1711800 616.405 -34.4545 56.4717 -111.315 977.831 -19.6007 -13.9005 41.8674 -1130.05 PRESSAVG: 1711800 559.485 -66.4614 122.269 -66.4614 694.104 -9.60419 123.906 -10.038 -1240.59 GPRESSAVG: 1711800 564.708 -61.0245 128.804 -62.6656 704.014 -0.163792 116.86 -9.57576 -1250.51 ENERGY: 1711800 6343.9796 12209.3849 4999.8004 244.3683 -113576.3745 1319.0965 2.7176 0.0000 35534.0238 -52923.0035 311.3270 -88457.0273 -52732.8525 310.2312 -12108.3838 154.7301 455146.2747 4.3343 6.0720 SMD 1711900 -17.1437 -4.32448 -11.8192 0 -0 27.1822 PRESSURE: 1711900 -11893.2 99.5057 204.415 99.5057 -12306.3 32.0247 210.806 32.3559 -13660 GPRESSURE: 1711900 496.06 172.143 163.548 35.6886 165.771 402.386 231.691 66.7541 -1527.76 PRESSAVG: 1711900 622.221 63.5895 117.968 63.5895 560.721 -29.9916 122.37 -28.1078 -1150.62 GPRESSAVG: 1711900 625.297 64.8333 129.031 55.9204 552.802 -27.497 118.541 -28.089 -1147.34 ENERGY: 1711900 6499.3453 12181.0639 5030.5869 253.4826 -113360.9931 1142.3909 2.6988 0.0000 35337.5886 -52913.8361 309.6060 -88251.4247 -52726.5592 310.2868 -12619.7959 -288.6432 455282.5001 10.7731 10.2533 SMD 1712000 -17.0483 -4.11657 -11.5916 0 0 -52.245 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1712000 -12174 140.668 40.8105 140.668 -11405.2 -189.98 51.3487 -195.451 -13373.3 GPRESSURE: 1712000 339.114 -113.006 50.9327 -7.1553 828.231 -38.4936 9.68825 -137.582 -1131.72 PRESSAVG: 1712000 611.649 147.874 117.415 147.874 640.3 -18.9222 125.969 -17.1708 -1238.92 GPRESSAVG: 1712000 617.724 144.801 98.6311 153.974 639.201 -35.3328 133.803 -16.3505 -1235.73 TIMING: 1712000 CPU: 10380.7, 0.0228821/step Wall: 10380.7, 0.0228821/step, 35.2575 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1712000 6403.1743 12167.8458 5104.2171 237.5289 -113595.9739 1201.7659 2.8217 0.0000 35461.9907 -53016.6294 310.6959 -88478.6201 -52823.9917 309.7649 -12317.5009 11.8736 454732.3342 4.3416 7.0665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1712000 WRITING COORDINATES TO DCD FILE AT STEP 1712000 WRITING COORDINATES TO RESTART FILE AT STEP 1712000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1712000 FINISHED WRITING RESTART VELOCITIES SMD 1712100 -16.7766 -4.2638 -11.6401 0 0 -35.748 PRESSURE: 1712100 -11693.3 -116.959 36.4396 -116.959 -11832.8 178.175 38.594 179.904 -13367 GPRESSURE: 1712100 637.222 -102.781 124.902 -87.6152 646.037 104.888 261.943 105.622 -1190.47 PRESSAVG: 1712100 609.154 25.068 198.904 25.068 549.511 -109.994 204.992 -113.147 -1237.82 GPRESSAVG: 1712100 606.406 29.6781 204.377 29.0094 558.938 -106.106 191.1 -120.21 -1246.18 ENERGY: 1712100 6422.3784 12269.7485 5042.3652 245.8038 -113152.0274 898.9250 2.3796 0.0000 35273.7543 -52996.6728 309.0467 -88270.4271 -52810.0970 309.7656 -12297.6861 30.9312 455230.1327 -26.3843 -26.9441 SMD 1712200 -17.0484 -4.23774 -11.5938 0 0 -52.1891 PRESSURE: 1712200 -11901.5 90.7411 560.144 90.7411 -12033.1 -131.055 560.898 -130.781 -13561.1 GPRESSURE: 1712200 699.346 -191.611 208.834 62.9576 450.929 -173.258 431.877 50.3104 -1008.77 PRESSAVG: 1712200 734.071 -37.8451 122.268 -37.8451 486.3 -35.174 124.906 -34.0181 -1195.84 GPRESSAVG: 1712200 726.264 -38.9076 124.122 -32.2443 487.742 -34.9135 123.206 -31.4629 -1187.78 ENERGY: 1712200 6427.7240 12173.9727 5045.0879 257.3426 -113580.9934 1205.0571 2.2325 0.0000 35359.3358 -53110.2409 309.7965 -88469.5767 -52923.7967 309.5385 -12498.5509 47.1668 454711.8985 8.1788 8.7437 SMD 1712300 -17.0883 -3.87937 -11.8085 0 -0 22.0553 PRESSURE: 1712300 -11957.6 156.941 225.374 156.941 -11594.8 -71.2309 226.468 -74.5901 -12924.6 GPRESSURE: 1712300 456.073 240.591 -36.2013 61.9841 581.313 -40.1721 -33.4794 35.2448 -1181.9 PRESSAVG: 1712300 716.952 86.6425 18.4594 86.6425 645.764 -93.3248 18.522 -95.7832 -1295.93 GPRESSAVG: 1712300 718.012 90.2806 19.3698 80.7797 638.894 -93.7158 32.2513 -92.1942 -1303.63 ENERGY: 1712300 6429.3107 12375.0493 5040.8757 229.7042 -113492.0384 1129.5666 2.5710 0.0000 35141.9495 -53143.0114 307.8919 -88284.9609 -52962.4948 308.8771 -12159.0135 -48.1708 456222.2180 22.2609 17.7600 SMD 1712400 -16.8762 -4.26302 -11.8207 0 -0 25.9568 PRESSURE: 1712400 -11503.7 -139.131 163.039 -139.131 -11813.4 221.725 166.325 224.653 -13642.3 GPRESSURE: 1712400 757.147 119.304 -22.0975 69.9348 511.988 206.575 -164.521 219.206 -1317.69 PRESSAVG: 1712400 635.294 34.2843 155.713 34.2843 577.763 14.8229 158.6 17.1316 -1291.12 GPRESSAVG: 1712400 636.181 38.3037 155.718 36.2608 579.036 13.9131 158.15 18.4226 -1284.35 ENERGY: 1712400 6452.8865 12271.4201 5031.8324 243.0082 -113649.2163 1310.4667 2.1510 0.0000 35211.5786 -53125.8728 308.5020 -88337.4514 -52941.5910 309.1702 -12319.8165 -16.1840 455955.9279 -26.0220 -23.0449 SMD 1712500 -17.1034 -4.22137 -12.0506 0 -0 105.475 PRESSURE: 1712500 -11877.1 -235.048 139.327 -235.048 -11540.9 -181.722 137.106 -178.429 -13355 GPRESSURE: 1712500 504.133 -53.0913 -99.0185 -151.313 585.52 -292.635 -121.227 0.519062 -1391.53 PRESSAVG: 1712500 642.887 -0.791884 143.644 -0.791884 614.689 -29.7323 143.761 -27.5557 -1280.29 GPRESSAVG: 1712500 645.751 -4.31568 148.66 -8.60169 618.001 -30.7087 143.445 -20.1307 -1285.44 ENERGY: 1712500 6533.9611 12322.6639 5022.8748 232.9866 -113565.1935 1186.3148 3.2227 0.0000 35190.5841 -53072.5856 308.3180 -88263.1697 -52879.8061 309.5974 -12257.6353 -100.6269 457217.8631 -7.5719 -7.2298 SMD 1712600 -17.7447 -3.84224 -12.0244 0 -0 96.021 PRESSURE: 1712600 -11949.2 -153.345 135.975 -153.345 -11358.2 302.033 131.696 306.921 -13620.8 GPRESSURE: 1712600 428.549 -17.9772 184.679 -58.9385 576.47 166.434 285.187 248.776 -1685.32 PRESSAVG: 1712600 671.504 14.4547 13.6251 14.4547 568.777 32.458 10.1573 42.3069 -1294.64 GPRESSAVG: 1712600 670.621 21.2698 13.1837 18.2147 560.276 27.6351 17.7279 33.0765 -1293.42 ENERGY: 1712600 6376.5373 12225.2442 5020.4573 250.6722 -113508.2020 1266.8235 2.6509 0.0000 35261.8188 -53103.9978 308.9421 -88365.8166 -52911.0683 309.1674 -12309.3994 -226.7665 456965.3907 -18.1193 -20.8404 SMD 1712700 -17.6961 -3.9149 -12.3575 0 -0 211.386 PRESSURE: 1712700 -11809.4 -443.655 -210.625 -443.655 -11431.3 251.525 -215.545 257.137 -13668.7 GPRESSURE: 1712700 716.815 -272.955 70.3107 -285.432 897.577 219.209 -60.0797 391.494 -1262.8 PRESSAVG: 1712700 749.127 -18.122 -47.0601 -18.122 601.647 118.185 -55.1015 122.835 -1336.68 GPRESSAVG: 1712700 744.989 -20.1426 -36.8614 -22.9499 608.767 124.344 -55.5883 124.12 -1330.5 ENERGY: 1712700 6435.0746 12292.7823 5069.8033 243.6595 -113648.4781 1271.3478 2.4952 0.0000 35217.4535 -53115.8620 308.5534 -88333.3155 -52925.0232 309.7501 -12303.1556 117.1981 456071.8982 4.6963 7.7527 SMD 1712800 -17.6433 -3.89614 -12.1755 0 -0 147.82 PRESSURE: 1712800 -12039.9 -524.198 -264.573 -524.198 -11976.2 -221.06 -267.043 -212.341 -14159.2 GPRESSURE: 1712800 322.638 -187.482 -242.446 -260.973 402.595 -78.2566 -270.644 -253.913 -1953.9 PRESSAVG: 1712800 701.661 -53.0042 73.5072 -53.0042 669.14 -31.9509 68.9026 -25.0743 -1347.37 GPRESSAVG: 1712800 694.624 -58.0355 74.3633 -34.373 660.992 -35.2035 59.5708 -23.6313 -1342.35 ENERGY: 1712800 6468.4701 12283.5351 5029.3332 243.9458 -113433.3897 1156.6455 3.1011 0.0000 35028.9160 -53219.4428 306.9016 -88248.3589 -53039.0905 309.4429 -12725.1020 -409.5541 456338.0495 7.8097 4.4228 SMD 1712900 -17.3117 -4.20017 -11.7175 0 0 -11.6537 PRESSURE: 1712900 -11883.7 -395.472 193.969 -395.472 -11922 138.238 193.348 149.039 -13435.2 GPRESSURE: 1712900 464.611 86.5069 196.067 -44.2382 421.662 4.45472 1.5428 12.4812 -1526.44 PRESSAVG: 1712900 607.457 -124.66 62.324 -124.66 658.753 -5.70401 60.9895 4.65887 -1293.94 GPRESSAVG: 1712900 610.5 -126.834 47.7649 -134.357 656.177 -2.5782 59.4247 5.49421 -1298.14 ENERGY: 1712900 6463.9757 12187.2730 5118.7722 258.6461 -113421.6357 1149.6239 2.1092 0.0000 35090.6097 -53150.6259 307.4421 -88241.2356 -52961.0083 309.2330 -12413.6248 -213.3903 456220.0782 -9.2427 -10.4892 SMD 1713000 -16.9742 -4.63029 -11.6624 0 0 -31.1374 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1713000 -11307.9 -507.137 -84.4073 -507.137 -11423.1 -195.726 -83.7696 -186.523 -12653.6 GPRESSURE: 1713000 1028.09 -79.4713 -24.8231 -20.1625 1097.48 180.3 -79.4531 -15.2445 -750.604 PRESSAVG: 1713000 641.712 -244.591 39.8426 -244.591 606.581 -14.8815 40.0069 -4.62901 -1241.69 GPRESSAVG: 1713000 635.728 -245.808 45.4109 -248.955 613.119 -16.0348 41.9146 -2.14535 -1241.52 TIMING: 1713000 CPU: 10403.6, 0.0228644/step Wall: 10403.6, 0.0228644/step, 35.2239 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1713000 6426.7536 12214.0272 5075.5679 241.8815 -113823.3000 1447.0502 1.7535 0.0000 35209.5844 -53206.6817 308.4845 -88416.2661 -53026.1429 309.1831 -11794.8532 458.3225 454642.1938 2.2016 2.4410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1713000 WRITING COORDINATES TO DCD FILE AT STEP 1713000 WRITING COORDINATES TO RESTART FILE AT STEP 1713000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1713000 FINISHED WRITING RESTART VELOCITIES SMD 1713100 -17.0402 -4.3338 -12.0532 0 -0 104.28 PRESSURE: 1713100 -11271 -754.47 56.1475 -754.47 -11423.8 24.5887 53.9219 36.5963 -13419.3 GPRESSURE: 1713100 750.203 -337.423 27.5284 -494.975 704.182 98.5481 80.6639 -20.66 -1330.68 PRESSAVG: 1713100 546.505 -163.604 57.6784 -163.604 634.118 77.02 56.3206 87.81 -1243.06 GPRESSAVG: 1713100 559.424 -176.476 64.3396 -153.369 638.14 79.0618 53.5718 78.0127 -1248.85 ENERGY: 1713100 6367.9402 12279.6856 5029.8472 251.4917 -113386.5099 1021.1234 2.4757 0.0000 35307.0387 -53126.9075 309.3383 -88433.9462 -52942.2369 308.7785 -12038.0524 41.2345 455934.4738 -20.8118 -17.0957 SMD 1713200 -17.2865 -3.74116 -12.1922 0 -0 152.22 PRESSURE: 1713200 -11323.9 -524.486 203.887 -524.486 -11683.5 -7.18481 200.974 5.41753 -13567.3 GPRESSURE: 1713200 577.134 -60.0295 -1.4267 -297.846 602.491 -83.5628 129.087 -156.446 -1546.07 PRESSAVG: 1713200 599.943 -100.162 78.1809 -100.162 759.941 -78.2174 74.0282 -64.9049 -1308.65 GPRESSAVG: 1713200 592.74 -84.1259 77.9131 -111.8 763.547 -86.8398 74.2089 -61.1489 -1310.03 ENERGY: 1713200 6388.0920 12218.1507 5004.0744 250.6723 -113305.2764 1115.1067 2.2806 0.0000 35159.8811 -53167.0186 308.0490 -88326.8997 -52973.7193 308.4769 -12191.5514 -122.1472 456483.4237 17.0764 15.4192 SMD 1713300 -17.6069 -4.21449 -12.4406 0 -0 238.188 PRESSURE: 1713300 -11457 -696.426 380.378 -696.426 -11267.6 169.527 376.611 187.266 -13346.2 GPRESSURE: 1713300 621.018 -301.188 143.557 -226.445 1039.43 -4.43065 397.773 179.391 -1154.85 PRESSAVG: 1713300 485.524 -89.7562 132.683 -89.7562 738.988 -12.7583 125.877 3.51168 -1255.89 GPRESSAVG: 1713300 489.441 -91.8226 120.469 -77.9814 734.804 -4.59305 128.392 0.68677 -1251.05 ENERGY: 1713300 6319.9379 12409.8805 4983.8473 243.9260 -113542.0287 1294.6793 2.9720 0.0000 35144.6510 -53142.1346 307.9156 -88286.7857 -52944.8500 309.2993 -12023.6056 168.5316 455939.6420 -10.4607 -8.9333 SMD 1713400 -17.2531 -4.25395 -12.3411 0 -0 203.265 PRESSURE: 1713400 -11333.2 -286.798 -96.5595 -286.798 -11600.7 309.43 -100.099 328.134 -12955.3 GPRESSURE: 1713400 954.167 -60.9593 -34.6403 -346.14 868.255 128.077 14.6017 104.539 -884.192 PRESSAVG: 1713400 565.912 -111.203 93.0784 -111.203 613.13 -5.31124 89.9311 11.1092 -1230.21 GPRESSAVG: 1713400 570.019 -117.254 101.855 -117.748 614.389 -1.71028 87.0981 10.589 -1227.6 ENERGY: 1713400 6431.3551 12110.8313 5010.9964 257.4998 -113348.5322 1393.0972 3.9016 0.0000 35009.7864 -53131.0646 306.7340 -88140.8510 -52945.3113 308.8077 -11963.0775 312.7431 456708.6222 -17.0545 -14.3972 SMD 1713500 -17.5255 -4.22851 -12.0786 0 -0 111.708 PRESSURE: 1713500 -11542.6 -178.73 577.999 -178.73 -11433.6 79.0023 578.038 98.8599 -13131.9 GPRESSURE: 1713500 558.327 -118.257 431.738 -119.197 1013.81 47.2564 375.316 36.0868 -853.134 PRESSAVG: 1713500 573.567 -115.996 180.199 -115.996 628.537 26.5781 180.069 44.9001 -1140.33 GPRESSAVG: 1713500 572.156 -111.57 169.66 -120.972 620.672 16.6248 174.915 39.828 -1138.72 ENERGY: 1713500 6368.6996 12280.1998 5036.0350 238.3500 -113292.2974 1311.5202 4.1266 0.0000 34948.3775 -53104.9887 306.1959 -88053.3662 -52923.1111 307.5291 -12036.0538 239.6683 456678.7790 20.5927 18.0366 SMD 1713600 -17.7254 -4.07465 -12.1082 0 -0 121.658 PRESSURE: 1713600 -11915.2 -81.9119 205.985 -81.9119 -12443.9 199.991 206.537 223.252 -14033.8 GPRESSURE: 1713600 436.834 81.9618 -21.5373 -195.358 -145.766 -80.0589 84.5497 167.197 -1650.09 PRESSAVG: 1713600 587.057 -17.641 64.5212 -17.641 548.54 89.6106 64.3627 109.737 -1157.91 GPRESSAVG: 1713600 578.544 -14.969 65.9891 -18.448 552.847 95.4419 73.4153 117.44 -1156.65 ENERGY: 1713600 6506.3735 12225.9340 5047.2779 249.9748 -113522.8639 1154.1493 5.0154 0.0000 35270.9568 -53063.1822 309.0222 -88334.1390 -52874.0331 308.6181 -12797.6213 -453.0069 457217.1627 -7.4376 -8.4181 SMD 1713700 -17.5721 -4.07042 -11.9299 0 -0 59.3733 PRESSURE: 1713700 -11692.7 116.891 190.699 116.891 -11798.1 22.8529 196.65 43.2647 -13361.4 GPRESSURE: 1713700 617.968 212.521 196.219 281.226 165.131 14.4086 167.413 196.083 -1372.27 PRESSAVG: 1713700 567.582 -48.1953 52.9004 -48.1953 658.38 18.2351 56.8497 39.5778 -1228.23 GPRESSAVG: 1713700 571.94 -49.9511 56.7626 -46.6874 664.621 13.9534 54.8838 39.4863 -1238.69 ENERGY: 1713700 6346.0818 12287.9382 5007.5746 236.6084 -113170.1206 1022.1641 4.4006 0.0000 35274.5276 -52990.8253 309.0535 -88265.3529 -52804.4129 308.7253 -12284.0524 -196.3916 456703.8406 -0.7570 -0.7102 SMD 1713800 -17.2017 -4.2083 -11.8433 0 -0 28.9376 PRESSURE: 1713800 -11691.9 -157.588 -57.4393 -157.588 -11393 233.241 -49.092 249.573 -13791.1 GPRESSURE: 1713800 781.866 -136.95 27.806 93.0857 659.118 206.48 115.64 114.384 -1500.57 PRESSAVG: 1713800 537.579 73.4898 42.6151 73.4898 654.246 -35.8264 47.8863 -15.8141 -1211.33 GPRESSAVG: 1713800 540.547 71.3187 40.6004 89.0361 651.162 -34.6381 42.2776 -17.3183 -1212.36 ENERGY: 1713800 6360.0607 12334.0414 5058.6216 251.7496 -113416.8924 1215.0519 4.7004 0.0000 35119.6693 -53072.9974 307.6967 -88192.6667 -52889.7147 308.4615 -12291.9838 -19.8636 455731.7821 -6.5026 -6.8818 SMD 1713900 -17.436 -3.98249 -11.459 0 0 -104.919 PRESSURE: 1713900 -11525.4 -114.613 -111.019 -114.613 -11411.9 580.44 -102.522 600.063 -13330.8 GPRESSURE: 1713900 797.596 254.729 -43.0965 151.682 946.001 232.518 45.5394 192.212 -788.222 PRESSAVG: 1713900 679.266 -48.0415 50.9207 -48.0415 702.584 31.208 60.6811 50.7915 -1356.22 GPRESSAVG: 1713900 673.899 -45.2423 48.4381 -51.0399 699.318 33.1797 71.385 46.6458 -1347.36 ENERGY: 1713900 6445.4018 12274.6824 5008.1231 237.5808 -113570.7614 1451.8885 4.4389 0.0000 35080.7592 -53067.8867 307.3558 -88148.6458 -52885.7655 308.9524 -12089.3853 318.4584 455873.7019 8.5416 8.6187 SMD 1714000 -17.3688 -3.80508 -12.0169 0 -0 88.5512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1714000 -11466.6 -196.139 21.1788 -196.139 -11240.7 180.75 21.3532 196.19 -13353.2 GPRESSURE: 1714000 863.868 -52.1411 -51.514 19.3777 1015.56 103.123 159.189 -19.9429 -1099.47 PRESSAVG: 1714000 660.215 88.163 150.051 88.163 716.164 45.0384 154.59 59.7589 -1328.51 GPRESSAVG: 1714000 663.769 81.8655 154.215 87.3662 710.659 44.7955 155.647 68.7984 -1331.64 TIMING: 1714000 CPU: 10426.5, 0.0229277/step Wall: 10426.5, 0.0229277/step, 35.3151 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1714000 6311.2907 12222.9391 5063.0539 246.1670 -113366.5489 1182.3507 3.2257 0.0000 35241.1129 -53096.4089 308.7607 -88337.5218 -52905.2571 308.7419 -12020.1811 259.9849 455910.0864 15.9579 14.2616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1714000 WRITING COORDINATES TO DCD FILE AT STEP 1714000 WRITING COORDINATES TO RESTART FILE AT STEP 1714000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1714000 FINISHED WRITING RESTART VELOCITIES SMD 1714100 -17.4044 -3.69279 -12.1314 0 -0 127.993 PRESSURE: 1714100 -12036.9 24.7484 337.666 24.7484 -11079.2 454.85 338.451 471.353 -13399 GPRESSURE: 1714100 482.144 66.6102 -13.5802 152.536 713.545 336.958 24.6034 268.147 -1417.4 PRESSAVG: 1714100 611.756 -31.988 134.678 -31.988 647.72 190.797 132.31 207.735 -1275.87 GPRESSAVG: 1714100 612.738 -25.7226 130.525 -49.3332 646.8 185.383 110.771 197.461 -1281.65 ENERGY: 1714100 6368.9462 12262.0637 4987.7465 253.1816 -113456.9424 1212.1213 4.8876 0.0000 35263.9601 -53104.0354 308.9609 -88367.9956 -52917.2412 308.8607 -12171.6937 -73.9037 455758.6521 -5.4631 -7.3690 SMD 1714200 -17.3811 -3.76743 -12.3741 0 -0 211.936 PRESSURE: 1714200 -11435.4 -47.6639 221.597 -47.6639 -11399.9 175.37 225.446 189.395 -13095.1 GPRESSURE: 1714200 804.394 -115.39 157.671 0.332217 544.892 212.224 171.178 126.841 -1065.71 PRESSAVG: 1714200 681.725 31.6148 164.425 31.6148 668.703 42.8372 167.592 57.7613 -1369.73 GPRESSAVG: 1714200 681.759 45.7186 175.968 50.2292 670.684 51.0086 173.731 64.1408 -1365.87 ENERGY: 1714200 6346.9554 12151.5929 5046.4414 246.5055 -113402.6913 1234.4705 3.4915 0.0000 35264.2174 -53109.0167 308.9631 -88373.2341 -52923.4244 308.5615 -11976.7943 94.5270 456004.8904 -6.4326 -4.4745 SMD 1714300 -17.298 -3.80913 -12.0875 0 -0 112.04 PRESSURE: 1714300 -11382.5 12.9399 314.181 12.9399 -11798.7 207.156 326.438 210.87 -13794.7 GPRESSURE: 1714300 830.859 -150.9 314.309 116.119 385.876 98.0181 406.225 24.6946 -1786.63 PRESSAVG: 1714300 658.684 3.79942 106.063 3.79942 574.915 78.9223 111.672 85.6567 -1271.84 GPRESSAVG: 1714300 644.612 -9.92346 98.562 1.01295 587.104 73.0095 115.57 90.0788 -1266.62 ENERGY: 1714300 6407.1952 12297.4111 5021.9185 272.4897 -113451.5694 1076.6143 2.9918 0.0000 35222.6418 -53150.3069 308.5989 -88372.9487 -52965.1548 309.8413 -12325.3026 -189.9637 456823.6588 -12.7468 -11.6358 SMD 1714400 -17.4826 -3.69072 -11.649 0 0 -40.6307 PRESSURE: 1714400 -12203.6 -26.0838 -472.601 -26.0838 -11515.4 99.8904 -460.315 100.281 -13498.4 GPRESSURE: 1714400 353.75 103.867 -333.497 -73.9922 645.184 -98.653 -329.485 26.7773 -1302.3 PRESSAVG: 1714400 503.459 14.549 110.567 14.549 809.34 46.7185 125.003 46.9342 -1419.99 GPRESSAVG: 1714400 514.902 13.8254 108.921 10.0144 796.606 50.2521 127.608 33.5402 -1418.04 ENERGY: 1714400 6396.2415 12226.3635 5045.4758 245.1398 -113527.3287 1271.3455 4.3204 0.0000 35276.3629 -53062.0793 309.0696 -88338.4421 -52876.8899 309.4579 -12405.7704 -101.1206 455679.2329 -35.7311 -35.5120 SMD 1714500 -17.5124 -3.82901 -11.8931 0 -0 43.8004 PRESSURE: 1714500 -11937.8 201.992 286.077 201.992 -11909.8 15.0979 292.869 22.1848 -12962.2 GPRESSURE: 1714500 560.401 103.345 310.935 104.64 304.751 -163.871 163.832 -0.960618 -801.933 PRESSAVG: 1714500 552.554 63.4219 118.866 63.4219 714.995 7.51776 127.388 11.1734 -1197.12 GPRESSAVG: 1714500 556.592 67.0471 121.361 61.4006 717.5 1.94385 135.974 12.2324 -1203.76 ENERGY: 1714500 6427.4901 12292.1203 5110.3913 239.3307 -113423.3212 1113.9460 4.1331 0.0000 35174.2241 -53061.6857 308.1747 -88235.9097 -52879.5995 309.9693 -12269.9287 21.0729 455294.6634 23.4761 23.4456 SMD 1714600 -17.076 -4.02408 -11.881 0 -0 39.2692 PRESSURE: 1714600 -11575.1 132.694 -61.233 132.694 -11358.2 491.676 -50.9293 489.597 -13719.7 GPRESSURE: 1714600 700.815 -16.5063 -106.582 54.9832 812.951 311.116 2.7839 384.324 -1624.38 PRESSAVG: 1714600 629.433 50.3834 119.848 50.3834 596.621 100.796 128.403 102.709 -1284.99 GPRESSAVG: 1714600 627.86 46.3782 119.113 54.1788 596.671 108.642 122.049 108.548 -1290.26 ENERGY: 1714600 6328.8149 12101.7156 5040.2425 246.5766 -113133.0031 1079.7120 3.7917 0.0000 35235.1460 -53097.0039 308.7084 -88332.1499 -52903.3074 308.6336 -12217.6601 -36.8721 455923.5222 -19.6451 -21.9099 SMD 1714700 -16.8273 -4.09324 -12.0018 0 -0 80.865 PRESSURE: 1714700 -11444.8 188.913 -212.616 188.913 -11050.1 23.6261 -193.893 15.2039 -13150.9 GPRESSURE: 1714700 752.738 89.0192 -124.067 125.679 944.293 148.855 105.003 54.4902 -1339.37 PRESSAVG: 1714700 691.662 24.0619 3.18073 24.0619 716.169 102.452 16.8277 99.1188 -1389.18 GPRESSAVG: 1714700 682.469 28.3435 6.00045 24.1742 714.033 98.5418 21.9174 100.063 -1386.02 ENERGY: 1714700 6390.4066 12122.4964 5000.9614 240.7981 -113334.8844 1174.7643 4.1676 0.0000 35343.9815 -53057.3085 309.6620 -88401.2900 -52868.6092 308.6793 -11881.9574 119.2188 455138.1865 6.2182 3.4928 SMD 1714800 -17.2387 -4.26172 -11.9745 0 -0 71.0437 PRESSURE: 1714800 -11206.2 216.32 -136.787 216.32 -11878.3 -93.6604 -117.227 -104.668 -13245.3 GPRESSURE: 1714800 423.061 124.375 -80.8789 106.446 34.723 -15.1998 -55.7618 -1.11746 -1589.23 PRESSAVG: 1714800 747.238 61.4647 89.1831 61.4647 636.386 41.6699 109.03 28.2605 -1277.25 GPRESSAVG: 1714800 757.515 58.4695 82.4205 56.1835 636.514 44.3569 107.437 23.0395 -1269.99 ENERGY: 1714800 6370.2448 12214.4818 5028.5182 274.1799 -113199.5209 976.5108 5.0405 0.0000 35301.0931 -53029.4519 309.2862 -88330.5451 -52844.2564 309.4561 -12109.9436 -377.1489 456063.1520 35.4569 41.3475 SMD 1714900 -17.1483 -4.09245 -12.2115 0 -0 153.037 PRESSURE: 1714900 -11677.9 205.949 143.698 205.949 -11789.8 -237.336 153.986 -238.329 -13378.8 GPRESSURE: 1714900 494.123 191.811 28.5491 -4.17096 493.549 -53.4123 308.247 -138.538 -1407.98 PRESSAVG: 1714900 717.004 49.1261 49.1895 49.1261 476.262 41.8973 63.5284 38.1542 -1321.12 GPRESSAVG: 1714900 723.375 54.0347 53.043 43.702 484.605 35.8323 63.6752 33.003 -1320.98 ENERGY: 1714900 6379.9690 12254.6472 5022.9318 271.4927 -113412.2175 1013.7167 4.5225 0.0000 35384.8504 -53080.0872 310.0201 -88464.9376 -52892.0607 310.2621 -12282.1568 -140.1038 455924.1979 -42.6191 -37.6681 SMD 1715000 -17.4399 -3.61465 -11.9827 0 -0 73.1812 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1715000 -11316.5 -37.8025 -45.8249 -37.8025 -11700.2 -236.864 -32.2793 -244.105 -13535.4 GPRESSURE: 1715000 1051.48 -23.4099 -108.975 31.1169 748.704 -231.819 -43.7748 -145.602 -1281.99 PRESSAVG: 1715000 852.486 -1.49182 108.646 -1.49182 586.108 -15.7236 117.415 -21.5205 -1379.18 GPRESSAVG: 1715000 849.992 9.82922 103.439 -2.64887 581.495 -8.04048 122.484 -10.3117 -1376.03 TIMING: 1715000 CPU: 10449.4, 0.0228605/step Wall: 10449.4, 0.0228605/step, 35.2052 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1715000 6470.0202 12300.5939 4992.1327 258.3053 -113413.0364 1002.9910 3.4041 0.0000 35263.5866 -53122.0026 308.9576 -88385.5893 -52946.0212 309.5842 -12184.0401 172.7299 455483.7798 19.8052 18.4868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1715000 WRITING COORDINATES TO DCD FILE AT STEP 1715000 WRITING COORDINATES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART VELOCITIES SMD 1715100 -18.0411 -3.40331 -12.2694 0 -0 172.44 PRESSURE: 1715100 -11790.2 -111.127 -86.4735 -111.127 -12163.8 195.143 -79.0274 187.068 -14221.8 GPRESSURE: 1715100 825.722 58.7324 -99.6393 51.9828 349.475 107.804 42.7713 84.8851 -1660.45 PRESSAVG: 1715100 702.957 0.703141 -35.517 0.703141 701.337 -29.7825 -24.9102 -36.5907 -1355.5 GPRESSAVG: 1715100 700.622 -15.8157 -26.2376 11.9426 706.354 -31.5361 -30.5959 -32.5698 -1355.11 ENERGY: 1715100 6386.9872 12170.0459 5004.9438 261.7930 -113271.7271 1168.4623 2.8163 0.0000 35128.2348 -53148.4439 307.7717 -88276.6786 -52962.4062 309.1674 -12725.2576 -161.7493 456456.2164 16.2629 17.2899 SMD 1715200 -18.2591 -3.74451 -12.2691 0 -0 171.978 PRESSURE: 1715200 -11879.4 -60.5716 -37.9725 -60.5716 -11762.1 -392.887 -40.211 -386.75 -13679.2 GPRESSURE: 1715200 669.607 -4.47207 -70.2368 -55.0596 701.335 -135.435 212.503 -20.1237 -1471.96 PRESSAVG: 1715200 736.782 -65.6575 -18.8667 -65.6575 710.001 -28.6189 -18.782 -30.3448 -1358.57 GPRESSAVG: 1715200 737.886 -57.2591 -21.9814 -60.596 710.583 -31.7612 -22.6479 -33.7584 -1372.97 ENERGY: 1715200 6387.0531 12201.1546 5041.3729 246.2723 -113194.3392 993.3482 4.4964 0.0000 35197.0947 -53123.5470 308.3751 -88320.6417 -52939.1905 309.1574 -12440.2519 -33.6723 456626.1378 29.4056 25.1648 LDB: ============= START OF LOAD BALANCING ============== 10461.6 LDB: ============== END OF LOAD BALANCING =============== 10461.6 SMD 1715300 -17.5043 -4.32455 -11.989 0 -0 74.3385 PRESSURE: 1715300 -11417.7 -211.185 41.1813 -211.185 -11366.4 -351.329 45.1612 -344.535 -13176.4 GPRESSURE: 1715300 792.253 -353.792 208.999 -348.933 511.601 -252.639 97.4287 -155.652 -1063.16 PRESSAVG: 1715300 776.524 -52.32 34.7493 -52.32 636.207 -19.3908 34.7556 -10.9678 -1360.67 GPRESSAVG: 1715300 769.092 -59.122 37.612 -65.2014 631.8 -22.7185 33.1447 -3.4024 -1357.34 ENERGY: 1715300 6437.8942 12192.0642 5041.1519 240.7545 -113395.4089 1171.2071 3.7439 0.0000 35200.0896 -53108.5036 308.4013 -88308.5932 -52924.0274 308.9256 -11986.7983 80.2323 455017.0039 17.3550 14.5184 LDB: ============= START OF LOAD BALANCING ============== 10463.9 LDB: TIME 10463.9 LOAD: AVG 1.51079 MAX 1.55453 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22921 LDB: TIME 10463.9 LOAD: AVG 1.51079 MAX 1.55453 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22921 LDB: ============== END OF LOAD BALANCING =============== 10463.9 SMD 1715400 -17.5062 -4.72334 -12.0219 0 -0 85.4268 PRESSURE: 1715400 -10972.9 1.08536 -34.8932 1.08536 -10804.4 -55.4856 -35.5332 -51.0506 -12812 GPRESSURE: 1715400 1013.59 -177.631 107.127 20.4482 1193.92 -8.30022 101.495 -47.6597 -815.876 PRESSAVG: 1715400 733.316 -42.0374 150.836 -42.0374 666.115 -30.0972 151.906 -26.9909 -1417.56 GPRESSAVG: 1715400 729.869 -39.4334 148.347 -44.8585 662.593 -29.4537 141.668 -33.9676 -1413.89 ENERGY: 1715400 6439.4469 12248.2480 4984.6805 243.9796 -113297.9960 1141.3279 2.0275 0.0000 35103.0877 -53135.1978 307.5514 -88238.2856 -52954.4081 308.6652 -11529.7674 463.8798 455414.2919 -6.0424 -7.1411 SMD 1715500 -17.2991 -4.33265 -12.2895 0 -0 178.042 PRESSURE: 1715500 -11278.4 -192.7 -271.191 -192.7 -11448.5 84.128 -271.203 83.389 -13212.8 GPRESSURE: 1715500 942.623 -132.858 162.417 -13.4039 644.858 176.989 11.784 213.66 -1190.53 PRESSAVG: 1715500 595.517 -78.5297 49.2328 -78.5297 583.114 23.3846 50.2394 26.0463 -1199.83 GPRESSAVG: 1715500 607.56 -80.3649 47.3518 -62.4603 586.896 16.9307 59.3633 21.2014 -1200.99 ENERGY: 1715500 6429.5177 12088.9349 5004.3792 252.9212 -113343.4096 1088.2350 3.6999 0.0000 35288.6742 -53187.0476 309.1774 -88475.7218 -52998.7855 308.4716 -11979.8997 132.3162 455030.4390 -7.0658 -2.1777 SMD 1715600 -17.2917 -3.98801 -12.0609 0 -0 98.2692 PRESSURE: 1715600 -12294.7 73.2201 -164.658 73.2201 -11896.2 -116.662 -162.195 -107.445 -13866.2 GPRESSURE: 1715600 171.772 175.338 151.723 12.3908 52.0914 -162.221 24.3349 -12.3772 -1910.77 PRESSAVG: 1715600 735.582 -14.6325 122.208 -14.6325 515.962 5.84714 124.797 11.8066 -1313.06 GPRESSAVG: 1715600 733.876 -9.94215 121.059 -23.0748 518.692 14.5264 126.873 17.4701 -1309.61 ENERGY: 1715600 6416.2775 12202.2791 5075.2488 254.5033 -113371.4199 1074.2071 3.5939 0.0000 35230.0547 -53115.2553 308.6638 -88345.3101 -52927.8589 309.0926 -12685.6900 -562.3036 455837.3333 -20.5058 -19.0132 SMD 1715700 -17.2307 -3.48019 -11.8288 0 -0 17.3151 PRESSURE: 1715700 -12020.2 -111.666 211.928 -111.666 -11498.1 -102.258 205.832 -94.8945 -13425.6 GPRESSURE: 1715700 762.856 -72.6712 174.358 -53.7768 829.602 -62.8627 186.234 -311.195 -923.724 PRESSAVG: 1715700 559.214 -31.5629 -25.6406 -31.5629 586.202 27.254 -27.345 34.8124 -1217.72 GPRESSAVG: 1715700 561.184 -42.1417 -24.7503 -25.8285 588.9 40.7563 -31.3309 27.8318 -1210.55 ENERGY: 1715700 6420.8800 12180.4191 5012.9274 261.8074 -113010.9459 933.2244 2.9610 0.0000 35071.7674 -53126.9591 307.2770 -88198.7265 -52940.3546 308.4676 -12314.6299 222.9113 456157.5958 -24.1009 -20.1566 SMD 1715800 -18.1255 -3.49044 -12.0473 0 -0 92.8725 PRESSURE: 1715800 -12152.5 -458.669 -18.0565 -458.669 -11782.3 172.303 -16.6809 181.98 -13740.1 GPRESSURE: 1715800 355.616 -181.107 -139.464 -362.119 546.924 93.9228 -135.498 98.8191 -1584.27 PRESSAVG: 1715800 551.74 -46.2239 13.0258 -46.2239 615.558 50.8436 8.56633 60.4467 -1214.95 GPRESSAVG: 1715800 543.176 -38.4056 9.80586 -44.899 610.448 38.4894 4.74452 56.4096 -1222.8 ENERGY: 1715800 6380.9971 12330.5017 4954.2238 263.1223 -113182.2064 1026.2946 2.3445 0.0000 35108.1000 -53116.6224 307.5953 -88224.7224 -52930.2056 308.3773 -12558.2756 -227.2450 455271.6045 -15.8838 -23.0599 SMD 1715900 -18.3024 -3.44764 -12.1575 0 -0 130.787 PRESSURE: 1715900 -11076.2 47.1275 258.892 47.1275 -11735.6 -137.721 264.289 -132.547 -13074.4 GPRESSURE: 1715900 858.257 114.533 245.827 36.2654 600.137 -66.7 -37.2155 41.6047 -917.414 PRESSAVG: 1715900 658.362 30.322 13.9497 30.322 575.573 0.795867 24.2696 8.97318 -1308.89 GPRESSAVG: 1715900 658.993 48.4671 5.10403 19.7253 572.018 1.46056 32.5124 19.0925 -1311.48 ENERGY: 1715900 6350.9207 12061.3428 5001.4836 255.0349 -113538.1205 1300.1821 2.7251 0.0000 35376.8815 -53189.5497 309.9502 -88566.4312 -53003.4332 308.4685 -11962.0638 180.3268 454921.6146 -24.9845 -26.8243 SMD 1716000 -17.3848 -3.48103 -12.3394 0 -0 193.623 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1716000 -11240.7 119.852 162.679 119.852 -11522.9 90.3801 166.68 92.8736 -12703.6 GPRESSURE: 1716000 878.39 90.7436 233.923 65.3934 612.211 55.2098 33.1933 19.9329 -938.777 PRESSAVG: 1716000 636.62 -11.7013 89.899 -11.7013 586.959 -87.2219 96.1685 -81.15 -1209.16 GPRESSAVG: 1716000 636.949 -27.2211 115.616 -16.2159 590.624 -86.552 93.5147 -78.7854 -1211.64 TIMING: 1716000 CPU: 10472.3, 0.0229547/step Wall: 10472.3, 0.0229547/step, 35.3438 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1716000 6439.0504 12290.9210 5018.2639 242.3237 -113639.2976 1427.6202 3.2347 0.0000 35060.9609 -53156.9229 307.1823 -88217.8838 -52977.7390 308.6476 -11822.4235 183.9414 455370.9698 4.8052 5.3106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1716000 WRITING COORDINATES TO DCD FILE AT STEP 1716000 WRITING COORDINATES TO RESTART FILE AT STEP 1716000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1716000 FINISHED WRITING RESTART VELOCITIES SMD 1716100 -17.5225 -3.78588 -11.6731 0 0 -38.1647 PRESSURE: 1716100 -11750.4 296.034 47.4386 296.034 -11479 -81.9043 58.1811 -82.0054 -13059.9 GPRESSURE: 1716100 603.605 173.928 151.68 118.659 776.04 -35.823 119.927 -34.8302 -1044.33 PRESSAVG: 1716100 581.554 126.453 75.1398 126.453 662.635 -47.8403 82.4096 -50.1717 -1359.08 GPRESSAVG: 1716100 579.802 127.966 63.5277 133.266 669.711 -47.5859 90.626 -64.8349 -1353.3 ENERGY: 1716100 6486.6895 12275.5576 4989.2884 236.6758 -113479.5621 1216.6867 4.2909 0.0000 35203.8693 -53066.5037 308.4344 -88270.3731 -52886.9133 309.0521 -12096.4189 111.7703 454777.9151 -38.2956 -34.5963 SMD 1716200 -17.6176 -3.98145 -11.5028 0 0 -97.6818 PRESSURE: 1716200 -11571.1 -26.6744 63.376 -26.6744 -11928.3 -93.349 71.5407 -85.3417 -13306.8 GPRESSURE: 1716200 736.402 -160.969 61.5979 54.8843 465.224 -15.402 21.2862 65.3106 -1013.68 PRESSAVG: 1716200 678.803 74.1587 121.837 74.1587 704.996 -61.5067 131.94 -59.542 -1298.87 GPRESSAVG: 1716200 684.652 77.1052 117.199 83.105 697.667 -57.2444 120.382 -49.8037 -1306.27 ENERGY: 1716200 6473.1135 12193.8182 5012.9857 232.5895 -113301.5408 1149.4967 3.7785 0.0000 35196.6508 -53039.1078 308.3712 -88235.7586 -52858.3097 309.0226 -12268.6964 62.6490 455219.9054 28.3099 25.3502 SMD 1716300 -17.272 -3.93123 -11.5066 0 0 -96.715 PRESSURE: 1716300 -11430.5 578.27 230.44 578.27 -11715.6 -143.821 236.057 -138.622 -13313.7 GPRESSURE: 1716300 586.223 451.65 164.687 499.249 689.92 153.591 183.5 89.2908 -1139.87 PRESSAVG: 1716300 633.616 146.665 151.327 146.665 689.1 -79.099 157.942 -75.8636 -1314.64 GPRESSAVG: 1716300 636.849 141.114 158.238 130.85 687.741 -75.513 155.524 -77.4644 -1303.72 ENERGY: 1716300 6375.9129 12425.0130 5010.6320 240.7410 -113210.0744 1141.0853 4.1300 0.0000 34992.9481 -53019.6120 306.5864 -88012.5602 -52831.1370 308.6697 -12153.2812 45.4240 455534.0374 2.6919 6.9579 SMD 1716400 -17.0618 -3.80355 -11.6216 0 0 -57.1024 PRESSURE: 1716400 -11821.1 219.606 492.962 219.606 -11370.2 59.849 504.417 63.5883 -12994.8 GPRESSURE: 1716400 608.449 145.932 293.234 211.818 1026.53 92.9605 168.216 105.419 -1003.24 PRESSAVG: 1716400 635.275 41.1411 64.1162 41.1411 752.991 -30.7254 71.5963 -23.9317 -1442.2 GPRESSAVG: 1716400 630.621 37.9896 60.2531 46.7795 749.259 -35.5938 70.5732 -12.0899 -1441.72 ENERGY: 1716400 6320.0440 12147.2270 5069.6825 237.5009 -113148.9983 1011.5154 4.5347 0.0000 35322.9122 -53035.5816 309.4774 -88358.4938 -52839.4977 308.7623 -12062.0415 210.5802 454761.2155 -17.9782 -20.6122 SMD 1716500 -17.0148 -3.91557 -12.0413 0 -0 88.3313 PRESSURE: 1716500 -11073.1 -256.132 239.036 -256.132 -11382.8 259.44 246.851 248.029 -13023.6 GPRESSURE: 1716500 1034.61 -239.134 -103.962 -83.1349 720.533 42.347 233.134 2.31445 -830.578 PRESSAVG: 1716500 711.368 110.36 104.009 110.36 643.797 -21.3676 114.332 -28.4337 -1350.28 GPRESSAVG: 1716500 708.032 117.492 109.336 109.195 647.577 -22.8667 123.118 -35.6053 -1358.75 ENERGY: 1716500 6452.8270 12282.1257 5013.3515 278.6808 -113447.3489 1365.7048 4.7365 0.0000 34953.6900 -53096.2327 306.2425 -88049.9226 -52921.0963 308.4032 -11826.4778 308.1894 453734.2184 1.6271 -1.0465 SMD 1716600 -17.0252 -4.49433 -12.0263 0 -0 82.7939 PRESSURE: 1716600 -11491.4 371.936 471.55 371.936 -11784.5 22.0522 479.682 21.0343 -12914.6 GPRESSURE: 1716600 594.529 237.273 328.334 200.717 327.695 1.60534 283.234 83.2846 -1201.64 PRESSAVG: 1716600 702.338 103.486 123.642 103.486 562.777 -34.6532 133.924 -43.3443 -1231.31 GPRESSAVG: 1716600 699.846 99.1999 118.896 102.595 570.942 -29.0044 131.222 -51.3418 -1232.69 ENERGY: 1716600 6479.4734 12288.9223 5000.3764 254.8844 -113140.1586 1046.0197 3.0795 0.0000 34949.1314 -53118.2714 306.2026 -88067.4028 -52936.4097 309.2438 -12063.5166 -93.1395 455725.6810 11.2690 12.6989 SMD 1716700 -17.0097 -4.41591 -12.4895 0 -0 243.366 PRESSURE: 1716700 -11743.3 204.96 411.711 204.96 -11461.2 -263.908 416.934 -256.989 -13056.6 GPRESSURE: 1716700 652.432 324.524 532.699 75.8232 753.1 -102.264 340.631 -25.6367 -1040.12 PRESSAVG: 1716700 686.969 114.589 179.163 114.589 564.755 3.79438 184.965 7.83926 -1191.95 GPRESSAVG: 1716700 697.743 111.971 174.188 116.622 568.677 -0.775211 174.195 22.2136 -1196.19 ENERGY: 1716700 6341.3393 12165.0700 4961.4324 235.3924 -113457.7176 1314.8928 4.7938 0.0000 35341.1941 -53093.6027 309.6376 -88434.7968 -52901.6909 308.9288 -12087.0300 121.8050 454726.1452 19.9235 23.4093 SMD 1716800 -16.9643 -4.50685 -12.0977 0 -0 106.882 PRESSURE: 1716800 -12357.5 -84.4052 -89.8884 -84.4052 -11746.6 -401.241 -75.9253 -392.744 -13678.1 GPRESSURE: 1716800 184.17 72.3569 -41.3262 16.1512 489.924 -86.6575 -32.2888 -151.45 -1604.2 PRESSAVG: 1716800 637.894 104.879 102.033 104.879 565.33 -45.6791 111.454 -36.7835 -1262.95 GPRESSAVG: 1716800 631.859 119.486 110.431 110.554 562.868 -49.949 122.794 -42.3596 -1260.73 ENERGY: 1716800 6418.7179 12268.2576 5005.9814 234.9848 -113070.7440 1010.7577 6.3413 0.0000 35170.2466 -52955.4568 308.1398 -88125.7033 -52773.9652 309.3177 -12594.0875 -310.0358 455860.0166 -19.9094 -22.0004 SMD 1716900 -16.6324 -4.63998 -11.6748 0 0 -40.357 PRESSURE: 1716900 -11817.5 -112.272 123.67 -112.272 -11957.8 -313.214 132.972 -312.042 -13381.2 GPRESSURE: 1716900 271.602 -68.1308 197.793 -14.3174 304.321 -223.098 125.439 -160.191 -1312.89 PRESSAVG: 1716900 700.648 6.45607 97.7521 6.45607 672.524 -108.727 110.456 -99.6837 -1239.96 GPRESSAVG: 1716900 704.607 -2.79275 90.2568 5.40961 667.022 -105.661 101.535 -104.609 -1231.26 ENERGY: 1716900 6324.5552 12316.1347 4965.3252 227.8690 -113166.2819 1050.0196 4.1897 0.0000 35255.8472 -53022.3414 308.8898 -88278.1886 -52832.2304 308.9453 -12385.4872 -245.6571 455737.1044 44.4029 46.7898 SMD 1717000 -17.1142 -4.41589 -12.2453 0 -0 157.469 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1717000 -11917.3 86.0389 228.081 86.0389 -11991.6 81.2099 233.673 75.8868 -13441.7 GPRESSURE: 1717000 315.184 -89.6296 226.073 43.7173 492.629 136.041 213.753 -123.475 -1332.02 PRESSAVG: 1717000 607.886 -69.8553 100.447 -69.8553 594.978 -114.89 107.376 -117.385 -1239.16 GPRESSAVG: 1717000 603.247 -68.4802 96.7519 -59.9907 602.05 -120.833 112.882 -110.14 -1245.32 TIMING: 1717000 CPU: 10495.2, 0.0228817/step Wall: 10495.2, 0.0228817/step, 35.2251 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1717000 6403.9546 12195.9477 5000.0573 238.0759 -113021.9534 1109.1864 2.6278 0.0000 35139.1817 -52932.9219 307.8677 -88072.1036 -52744.0224 308.4872 -12450.2087 -174.7369 457320.4512 -12.0981 -13.3418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1717000 WRITING COORDINATES TO DCD FILE AT STEP 1717000 WRITING COORDINATES TO RESTART FILE AT STEP 1717000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1717000 FINISHED WRITING RESTART VELOCITIES SMD 1717100 -17.3047 -4.02892 -12.0037 0 -0 73.1932 PRESSURE: 1717100 -12080.1 -36.2069 162.614 -36.2069 -11895.5 206.282 159.532 209.957 -14024.6 GPRESSURE: 1717100 200.099 -35.7419 99.3361 10.4827 495.908 250.793 66.0401 212.791 -1698.35 PRESSAVG: 1717100 630.818 -26.5058 66.4224 -26.5058 675.15 -20.0512 67.0161 -19.8491 -1189.79 GPRESSAVG: 1717100 631.551 -26.1243 77.3034 -32.9938 669.452 -20.8132 69.9988 -17.0853 -1193.21 ENERGY: 1717100 6565.3848 12191.3923 4984.5497 246.8905 -113308.4438 1191.4085 2.6806 0.0000 35228.7890 -52897.3484 308.6527 -88126.1374 -52714.3432 309.5273 -12666.7275 -334.1147 457171.6286 38.7250 35.9327 SMD 1717200 -17.4363 -4.02324 -11.9573 0 -0 56.7276 PRESSURE: 1717200 -10635.8 88.9963 -207.325 88.9963 -11390 -196.726 -207.402 -200.036 -13275.4 GPRESSURE: 1717200 1062.04 148.292 -225.592 266.882 931.142 -164.065 -272.682 14.3682 -1024.91 PRESSAVG: 1717200 759.923 26.7986 153.614 26.7986 494.524 -3.22563 152.278 -2.4556 -1342.64 GPRESSAVG: 1717200 752.562 21.325 145.865 32.2565 486.346 9.72577 148.186 -5.96753 -1332.76 ENERGY: 1717200 6421.7843 12131.3950 5054.5721 259.7960 -113260.7995 1392.1895 3.6024 0.0000 35106.2890 -52891.1712 307.5795 -87997.4601 -52707.9531 308.7742 -11767.0945 322.7580 456694.2150 -29.3968 -31.2851 SMD 1717300 -17.4573 -4.56981 -12.4687 0 -0 234.057 PRESSURE: 1717300 -11582.8 -87.8523 34.0772 -87.8523 -11659.2 -266.224 33.6367 -271.676 -13642.6 GPRESSURE: 1717300 330.812 -72.5072 123.826 -79.1917 520 -298.904 -101.696 -223.334 -1388.47 PRESSAVG: 1717300 640.08 102.64 117.261 102.64 662.7 -93.7691 114.856 -97.4884 -1321.53 GPRESSAVG: 1717300 646.539 112.996 123.925 101.181 659.375 -94.899 121.152 -96.5891 -1330.59 ENERGY: 1717300 6410.9251 12227.2720 4994.4899 248.7347 -113537.8644 1344.0425 3.4550 0.0000 35412.3281 -52896.6170 310.2608 -88308.9452 -52714.1863 309.0741 -12294.8730 -179.2200 456387.2300 -6.2506 -8.2255 SMD 1717400 -17.6728 -4.80663 -12.1529 0 -0 123.995 PRESSURE: 1717400 -11023.8 327.58 25.1636 327.58 -11846.9 -257.719 26.1375 -258.814 -13703.5 GPRESSURE: 1717400 849.891 210.177 29.8851 276.726 671.129 -154.579 -104.265 -169.482 -1324.21 PRESSAVG: 1717400 777.371 115.412 22.6994 115.412 568.141 -115.057 22.3528 -117.44 -1319.74 GPRESSAVG: 1717400 771.932 106.574 19.9401 109.41 579.832 -120.035 28.3091 -117.795 -1311.68 ENERGY: 1717400 6514.0860 12141.3370 5037.7432 258.2331 -113440.7161 1360.3698 4.2294 0.0000 35290.7950 -52833.9226 309.1960 -88124.7176 -52655.4927 309.5163 -12191.3939 65.6048 457016.2430 8.5897 13.3610 SMD 1717500 -17.1235 -4.00986 -12.0059 0 -0 72.5681 PRESSURE: 1717500 -11050.3 12.0423 45.4266 12.0423 -10920.9 238.572 39.6103 226.226 -13004.3 GPRESSURE: 1717500 959.229 -18.2152 -41.6977 -72.3422 1102.56 169.052 -66.5149 270.181 -858.727 PRESSAVG: 1717500 723.817 84.6169 77.0408 84.6169 479.509 -80.8486 74.2521 -87.6925 -1267.03 GPRESSAVG: 1717500 726.491 89.8116 78.1426 80.3297 474.725 -75.5546 69.1785 -85.3852 -1270.48 ENERGY: 1717500 6411.8178 12150.2286 5012.1187 243.2332 -113442.4268 1466.8544 3.3874 0.0000 35321.8299 -52832.9567 309.4679 -88154.7866 -52653.1474 310.5761 -11658.4945 401.0216 456033.5728 -21.2354 -23.0885 SMD 1717600 -17.4468 -3.69616 -11.6147 0 0 -63.688 PRESSURE: 1717600 -10934.3 4.03206 9.30834 4.03206 -11991.7 -355.579 10.6786 -361.644 -13636.8 GPRESSURE: 1717600 1005.33 80.5459 42.7054 56.6799 504.206 -283.403 -226.568 -203.806 -1521.84 PRESSAVG: 1717600 857.347 48.4411 132.291 48.4411 492.31 -220.575 128.779 -229.573 -1349.27 GPRESSAVG: 1717600 856.481 37.8014 121.408 59.4226 492.739 -215.908 141.208 -228.368 -1338.81 ENERGY: 1717600 6441.8000 12107.5212 4978.1253 251.6291 -113077.6146 1090.3310 1.7345 0.0000 35313.4098 -52893.0637 309.3941 -88206.4736 -52705.8772 309.7195 -12187.5815 -4.1013 457014.9243 0.1298 3.4714 SMD 1717700 -17.8912 -3.80556 -11.9151 0 -0 40.3382 PRESSURE: 1717700 -11482.7 76.8812 389.324 76.8812 -11870.2 82.8588 391.113 87.2832 -13378.5 GPRESSURE: 1717700 647.686 187.203 306.382 276.317 473.234 40.0527 124.541 158.014 -1227.83 PRESSAVG: 1717700 852.514 120.996 147.405 120.996 485.057 -80.2705 149.332 -79.5857 -1292.27 GPRESSAVG: 1717700 858.176 138.36 146.215 114.418 489.503 -96.3099 150.602 -81.0513 -1306.49 ENERGY: 1717700 6406.5018 12168.0976 4996.6024 256.6138 -113270.3538 1261.8196 2.2302 0.0000 35373.8401 -52804.6483 309.9236 -88178.4884 -52611.7532 309.0928 -12243.7862 -35.6364 456777.8786 15.1020 13.7312 SMD 1717800 -17.6647 -3.62569 -12.3219 0 -0 181.314 PRESSURE: 1717800 -10896.8 -15.4877 260.258 -15.4877 -11287.8 -332.601 257.87 -332.156 -13394.7 GPRESSURE: 1717800 966.503 42.9562 209.162 106.762 696.859 -171.595 2.57913 -163.48 -1137.96 PRESSAVG: 1717800 750.248 151.467 96.9559 151.467 578.641 -170.389 94.811 -165.596 -1313.43 GPRESSAVG: 1717800 744.105 139.513 106.689 148.039 569.759 -167.11 78.1996 -162.2 -1309.35 ENERGY: 1717800 6320.3805 12157.7969 4989.2321 264.7663 -113246.9143 1303.9642 2.6632 0.0000 35382.2657 -52825.8454 309.9974 -88208.1111 -52629.8566 309.5355 -11859.7945 175.1346 457023.8441 5.1532 1.5028 SMD 1717900 -17.7232 -4.11387 -12.5363 0 -0 255.434 PRESSURE: 1717900 -11412.7 218.711 196.582 218.711 -11138.6 -489.451 194.444 -487.369 -13676.6 GPRESSURE: 1717900 714.042 152.165 77.6918 82.6466 758.208 -307.039 94.9115 -183.995 -1457.65 PRESSAVG: 1717900 802.638 114.265 38.7269 114.265 559.418 -145.549 37.5569 -143.464 -1391.27 GPRESSAVG: 1717900 806.47 113.324 37.3112 116.781 563.599 -145.908 41.6451 -153.601 -1387.4 ENERGY: 1717900 6497.8447 12067.5393 5016.9527 260.3048 -113289.1524 1344.8134 3.2984 0.0000 35265.6365 -52832.7625 308.9756 -88098.3990 -52655.0563 309.8066 -12075.9475 4.8679 457468.7737 -9.7393 -5.7788 SMD 1718000 -18.1525 -4.41351 -12.192 0 -0 135.497 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1718000 -11172.9 198.79 258.84 198.79 -11276.9 -60.2901 255.914 -60.8889 -13352.3 GPRESSURE: 1718000 844.55 250.297 238.069 164.277 390.224 -111.238 161.212 -30.5956 -1398.17 PRESSAVG: 1718000 733.858 73.0135 42.9812 73.0135 780.617 -115.64 41.0168 -116.489 -1491.33 GPRESSAVG: 1718000 734.573 84.2574 47.039 67.9558 777.24 -109.455 47.6893 -105.209 -1493.09 TIMING: 1718000 CPU: 10518.2, 0.0229414/step Wall: 10518.2, 0.0229414/step, 35.3107 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1718000 6469.5897 12200.5145 4969.5326 290.7846 -113219.6500 1331.0865 2.0485 0.0000 35160.7118 -52795.3817 308.0563 -87956.0936 -52619.5484 309.6233 -11934.0512 -54.4660 457585.2393 7.7151 6.2399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1718000 WRITING COORDINATES TO DCD FILE AT STEP 1718000 WRITING COORDINATES TO RESTART FILE AT STEP 1718000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1718000 FINISHED WRITING RESTART VELOCITIES SMD 1718100 -18.1855 -4.08339 -11.8522 0 -0 17.1004 PRESSURE: 1718100 -10876.1 13.2605 -152.072 13.2605 -11268.4 -208.056 -155.478 -211.898 -13708.5 GPRESSURE: 1718100 1143.05 214.891 -42.8282 70.0319 830.44 -175.448 -99.509 -67.2779 -1184.85 PRESSAVG: 1718100 808.786 61.6841 79.4537 61.6841 727.812 -31.3949 78.0253 -33.8642 -1491.37 GPRESSAVG: 1718100 806.817 60.4456 82.5717 62.8593 735.552 -37.0339 72.2613 -36.4472 -1490.35 ENERGY: 1718100 6462.8510 12161.1889 4986.1185 255.0230 -113445.5519 1459.2460 2.3801 0.0000 35283.2668 -52835.4776 309.1300 -88118.7444 -52645.9241 309.6703 -11951.0129 262.8831 456818.7246 15.0758 17.3401 SMD 1718200 -17.9084 -3.73822 -12.0727 0 -0 93.3602 PRESSURE: 1718200 -11488 -14.5721 260.306 -14.5721 -10658.1 -227.103 257.461 -233.936 -13205.8 GPRESSURE: 1718200 847.185 -66.2196 285.978 107.263 1137.4 -163.235 238.993 -157.884 -697.262 PRESSAVG: 1718200 790.432 52.6103 85.9399 52.6103 721.051 -97.6144 84.183 -105.033 -1506.74 GPRESSAVG: 1718200 795.605 45.6265 79.174 66.1417 719.413 -97.5989 81.9376 -117.952 -1502.69 ENERGY: 1718200 6405.0038 12280.7673 5056.3859 245.4661 -113511.6394 1378.1921 2.8382 0.0000 35325.2116 -52817.7745 309.4975 -88142.9861 -52628.5428 309.6976 -11783.9616 429.1068 456114.3788 1.5810 4.1099 SMD 1718300 -17.2979 -3.51272 -12.0864 0 -0 97.7609 PRESSURE: 1718300 -11322.8 -29.522 -105.584 -29.522 -11404.3 -250.116 -107.538 -249.59 -14056.5 GPRESSURE: 1718300 398.667 -7.35257 -38.763 60.0954 379.228 -294.232 -51.2167 -155.858 -1731.98 PRESSAVG: 1718300 800.798 34.568 11.3389 34.568 710.162 -132.651 8.90873 -136.995 -1523.82 GPRESSAVG: 1718300 797.314 49.2561 12.0658 23.0639 700.757 -134.761 13.0665 -126.962 -1523.83 ENERGY: 1718300 6412.0496 12229.5290 5085.2749 244.9798 -113387.6383 1335.0064 1.6237 0.0000 35279.4145 -52799.7605 309.0963 -88079.1750 -52607.4266 309.4851 -12261.2009 -318.0297 455655.5996 -4.2856 -8.5867 SMD 1718400 -17.2169 -3.76576 -12.0846 0 -0 96.7669 PRESSURE: 1718400 -11230 -82.9571 -75.6537 -82.9571 -11374.5 44.0092 -79.4581 49.9382 -13410.7 GPRESSURE: 1718400 1064.43 20.4879 16.1462 -89.4298 612.45 171.039 -3.51985 -98.7367 -1247.56 PRESSAVG: 1718400 723.356 74.7614 34.3045 74.7614 655.911 -85.7117 29.1611 -80.6093 -1445.82 GPRESSAVG: 1718400 722.933 53.6717 43.2116 73.4188 661.773 -81.7552 21.9034 -87.0569 -1445.71 ENERGY: 1718400 6384.3329 12266.4046 5068.8985 237.2919 -113089.3420 1109.6220 2.1744 0.0000 35193.2133 -52827.4045 308.3410 -88020.6178 -52639.1958 309.4061 -12005.0689 143.1061 455773.3561 -22.1854 -20.3348 SMD 1718500 -17.7442 -3.66474 -12.3595 0 -0 191.949 PRESSURE: 1718500 -10789.5 -356.98 -143.212 -356.98 -11180.2 97.624 -141.4 102.297 -13498.4 GPRESSURE: 1718500 1146.73 -97.566 -32.83 -91.1542 951.367 140.817 -158.339 -174.602 -1151 PRESSAVG: 1718500 718.313 -10.3302 -36.0164 -10.3302 660.45 -69.9487 -36.2022 -63.9065 -1486.41 GPRESSAVG: 1718500 717.783 -4.37623 -48.2033 -6.80376 666.255 -72.2452 -37.0144 -59.8238 -1487.47 ENERGY: 1718500 6463.3232 12253.1202 5006.0638 250.2736 -113413.5750 1355.2763 3.9099 0.0000 35258.7870 -52822.8210 308.9156 -88081.6080 -52642.8407 309.9972 -11822.6834 315.6966 454577.0558 -35.8830 -34.4777 SMD 1718600 -18.2665 -3.57032 -12.1941 0 -0 134.137 PRESSURE: 1718600 -11623.2 172.966 57.079 172.966 -12012 147.122 57.0089 156.437 -13739.3 GPRESSURE: 1718600 560.772 163.471 112.217 54.3774 510.285 42.8195 113.086 28.7778 -1436.33 PRESSAVG: 1718600 867.526 129.209 -60.1597 129.209 650.193 28.3679 -59.8939 36.2445 -1453.26 GPRESSAVG: 1718600 868.578 129.415 -65.0257 134.943 655.391 33.7312 -44.9969 36.0382 -1455.14 ENERGY: 1718600 6456.9696 12267.2042 5020.4649 251.1613 -113206.9457 1076.1756 2.2195 0.0000 35288.8959 -52843.8547 309.1794 -88132.7506 -52656.7935 309.8643 -12458.1520 -121.7583 455036.3230 21.4879 22.9440 SMD 1718700 -17.7658 -3.34945 -12.4007 0 -0 205.563 PRESSURE: 1718700 -11355.6 32.0262 35.6219 32.0262 -11798.8 -73.8463 38.5981 -58.5093 -13457.5 GPRESSURE: 1718700 965.784 17.848 -231.5 -71.1919 619.302 47.2588 26.7053 159.05 -1175.58 PRESSAVG: 1718700 822.208 -3.62557 21.849 -3.62557 700.021 30.4085 27.4812 40.6103 -1466.94 GPRESSAVG: 1718700 823.832 -1.81848 32.1378 -1.08806 690.094 33.3606 22.1439 40.5687 -1465.87 ENERGY: 1718700 6346.1851 12262.1654 5006.1949 252.3481 -113177.8252 957.1271 2.8129 0.0000 35398.8197 -52952.1720 310.1424 -88350.9917 -52761.6196 309.7427 -12203.9513 136.5025 453722.2401 18.4293 16.0176 SMD 1718800 -17.3457 -3.6778 -12.4207 0 -0 212.142 PRESSURE: 1718800 -10986.5 -6.03444 258.575 -6.03444 -11596.8 -157.356 260.718 -139.497 -13381.7 GPRESSURE: 1718800 1364.28 97.0974 -9.77813 233.459 821.56 12.324 22.5338 -30.5503 -1142.05 PRESSAVG: 1718800 954.716 -8.92414 53.4874 -8.92414 605.724 1.19577 58.3135 19.2221 -1534.27 GPRESSAVG: 1718800 950.971 -5.45686 60.9758 -24.5033 606.163 -1.33443 58.2628 17.5838 -1540.59 ENERGY: 1718800 6360.5568 12115.5860 4985.7393 240.3708 -113149.0048 1088.1394 2.8475 0.0000 35543.7289 -52812.0361 311.4120 -88355.7650 -52623.5720 310.1686 -11988.3465 347.9293 453792.8794 8.7234 5.5152 SMD 1718900 -17.6033 -4.05071 -12.3201 0 -0 176.864 PRESSURE: 1718900 -10794.6 -515.208 67.0161 -515.208 -11753.7 -35.1774 66.9202 -16.3198 -13912.3 GPRESSURE: 1718900 1017.91 -240.549 47.4585 -264.583 611.284 66.8037 38.4591 148.05 -1364.98 PRESSAVG: 1718900 858.678 -38.9266 76.3557 -38.9266 595.652 -7.23659 75.2949 13.6205 -1437.97 GPRESSAVG: 1718900 852.373 -34.509 71.8922 -35.4441 597.543 -15.9591 69.2086 15.7326 -1440.32 ENERGY: 1718900 6406.7069 12159.5290 4979.5599 260.1092 -113199.4518 1136.3358 2.8239 0.0000 35407.8524 -52846.5347 310.2216 -88254.3871 -52654.7590 310.4944 -12153.5098 88.0716 454785.5429 5.4525 3.1982 SMD 1719000 -17.8836 -3.9482 -12.5802 0 -0 266.86 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1719000 -10933.6 -380.059 71.3648 -380.059 -11805.7 169.753 70.6116 175.714 -14031.2 GPRESSURE: 1719000 1105.32 -203.049 202.195 -11.3402 657.278 -49.6512 84.7734 -39.7435 -1442.1 PRESSAVG: 1719000 923.715 -15.5299 93.1817 -15.5299 557.327 -54.1416 94.2192 -42.8025 -1531.21 GPRESSAVG: 1719000 928.855 -20.9508 106.082 -6.21994 556.949 -53.6802 101.519 -37.4145 -1524.21 TIMING: 1719000 CPU: 10541.1, 0.0229054/step Wall: 10541.1, 0.0229055/step, 35.2489 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1719000 6277.0898 12301.9207 5008.0315 271.2623 -113178.7917 1124.1714 2.7388 0.0000 35280.0636 -52913.5136 309.1020 -88193.5772 -52721.5491 309.6197 -12256.8029 106.8317 454827.2947 -16.7232 -12.8014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1719000 WRITING COORDINATES TO DCD FILE AT STEP 1719000 WRITING COORDINATES TO RESTART FILE AT STEP 1719000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1719000 FINISHED WRITING RESTART VELOCITIES SMD 1719100 -17.9168 -4.05164 -12.2874 0 -0 164.813 PRESSURE: 1719100 -11077.9 -224.296 229.327 -224.296 -12182.6 -185.262 231.423 -183.07 -13875.5 GPRESSURE: 1719100 654.423 -82.1329 188.289 66.8682 159.612 -188.426 107.51 -74.5574 -1761.29 PRESSAVG: 1719100 848.73 -68.6697 80.3913 -68.6697 585.21 -71.8967 77.2423 -66.0904 -1372.71 GPRESSAVG: 1719100 848.444 -72.6112 69.6889 -55.5607 585.284 -69.6522 60.9578 -64.2304 -1374.54 ENERGY: 1719100 6445.0143 12271.6582 4979.0564 241.8409 -112968.2993 1043.3523 2.2911 0.0000 35155.2834 -52829.8026 308.0087 -87985.0861 -52640.0480 309.8748 -12378.6567 -315.7512 456029.4317 20.4114 19.7308 SMD 1719200 -17.7733 -4.44136 -12.1193 0 -0 106.064 PRESSURE: 1719200 -10978.3 -213.523 288.179 -213.523 -11634.3 -500.04 287.959 -492.124 -13639.3 GPRESSURE: 1719200 892.702 19.7675 233.662 46.1534 636.195 -422.693 261.307 -364.193 -1278.61 PRESSAVG: 1719200 800.278 -32.8695 159.36 -32.8695 503.343 -117.821 158.678 -112.075 -1375.36 GPRESSAVG: 1719200 802.043 -33.5435 152.044 -43.9765 500.103 -103.249 167.862 -121.843 -1377.56 ENERGY: 1719200 6499.7253 12246.9764 4969.0256 262.4366 -113104.8248 1179.9096 2.4364 0.0000 35125.3528 -52818.9621 307.7465 -87944.3149 -52639.4441 309.4241 -12083.9717 83.4286 455199.0398 -23.9142 -25.1381 LDB: ============= START OF LOAD BALANCING ============== 10553.3 LDB: ============== END OF LOAD BALANCING =============== 10553.3 SMD 1719300 -17.8301 -4.77188 -12.0117 0 -0 68.3322 PRESSURE: 1719300 -11726.8 -333.92 440.125 -333.92 -11587.5 -194.926 442.34 -197.681 -13483.7 GPRESSURE: 1719300 410.293 -195.506 250.465 -214.751 513.24 -222.164 503.694 -107.477 -1233.89 PRESSAVG: 1719300 789.031 -7.98183 97.6453 -7.98183 509.251 -148.895 100.062 -146.878 -1342 GPRESSAVG: 1719300 794.684 -9.82819 96.1739 -5.40852 509.857 -167.598 113.869 -140.936 -1346.6 ENERGY: 1719300 6498.2678 12187.7660 5041.7500 245.2734 -113267.8336 1265.5725 2.1039 0.0000 35128.8900 -52898.2099 307.7775 -88027.1000 -52713.4335 310.2535 -12266.0165 -103.4509 455913.1701 -14.5718 -14.0194 LDB: ============= START OF LOAD BALANCING ============== 10555.6 LDB: TIME 10555.6 LOAD: AVG 1.50898 MAX 1.54648 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22775 LDB: TIME 10555.6 LOAD: AVG 1.50898 MAX 1.54648 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22775 LDB: ============== END OF LOAD BALANCING =============== 10555.6 SMD 1719400 -17.193 -4.7478 -12.0977 0 -0 97.8652 PRESSURE: 1719400 -11116.4 -251.441 369.517 -251.441 -11809.9 -236.633 371.809 -229.417 -13404.1 GPRESSURE: 1719400 1039.31 84.5596 248.1 -62.4625 392.421 -268.93 46.6044 -228.099 -1384.57 PRESSAVG: 1719400 742.145 -17.2076 142.45 -17.2076 642.607 -109.122 143.934 -104.316 -1325.33 GPRESSAVG: 1719400 736.183 -25.1194 139.244 -24.7718 645.748 -95.5748 139.981 -111.83 -1324.48 ENERGY: 1719400 6401.2230 12175.7164 5039.8462 260.1433 -113114.9550 901.1474 3.0445 0.0000 35369.8346 -52963.9996 309.8885 -88333.8342 -52778.4274 310.1468 -12110.1515 15.7208 455550.0933 19.8083 19.1493 SMD 1719500 -17.1651 -4.68684 -12.0746 0 -0 89.4806 PRESSURE: 1719500 -11313.1 188.693 517.913 188.693 -11216.8 -766.532 513.331 -744.687 -13376.8 GPRESSURE: 1719500 918.327 317.936 445.314 120.051 1055.76 -622.718 237.277 -510.507 -1413.65 PRESSAVG: 1719500 702.178 -19.5339 188.975 -19.5339 558.166 -187.088 186.365 -174.429 -1302.53 GPRESSAVG: 1719500 705.085 -7.74492 187.934 -24.19 561.189 -196.262 177.327 -170.735 -1304.83 ENERGY: 1719500 6364.0013 12111.4128 5017.5836 258.0060 -113402.7524 1343.4666 3.1686 0.0000 35293.7540 -53011.3594 309.2219 -88305.1134 -52819.8920 309.1965 -11968.8908 186.8107 455241.6210 -14.0625 -12.8531 SMD 1719600 -17.2803 -5.01489 -12.2579 0 -0 152.811 PRESSURE: 1719600 -11437 -98.3225 -166.016 -98.3225 -11965.6 -236.374 -173.156 -216.464 -13293.9 GPRESSURE: 1719600 676.74 -91.8613 -109.803 -33.2064 631.194 -66.0314 -219.605 30.2654 -1084.27 PRESSAVG: 1719600 723.475 -20.0508 149.646 -20.0508 595.471 -128.531 141.571 -107.147 -1308.39 GPRESSAVG: 1719600 724.417 -23.2278 160.465 -15.5362 595.102 -129.599 142.558 -98.9094 -1306.28 ENERGY: 1719600 6396.9619 12190.9443 5010.5443 255.9172 -113344.8235 1312.8481 3.0082 0.0000 35252.0672 -52922.5324 308.8567 -88174.5996 -52738.0628 308.6347 -12232.1847 74.5537 456553.3456 3.5182 4.4146 SMD 1719700 -17.2569 -4.62891 -11.9543 0 -0 47.0109 PRESSURE: 1719700 -11147.3 415.629 -126.925 415.629 -11156.6 106.985 -126.696 132.087 -13955.7 GPRESSURE: 1719700 1022.68 157.95 -162.007 59.9475 919.865 131.068 -166.243 218.425 -1533.13 PRESSAVG: 1719700 729.377 -18.253 18.8545 -18.253 646.566 -116.798 14.7518 -95.7838 -1356.89 GPRESSAVG: 1719700 727.976 -14.3351 10.7869 -22.5235 642.328 -110.552 34.4107 -102.721 -1352.24 ENERGY: 1719700 6496.6760 12171.5872 5059.2717 234.5033 -113648.1342 1468.9122 2.4000 0.0000 35343.5428 -52871.2410 309.6581 -88214.7838 -52689.8682 309.9909 -12086.5446 136.4728 455638.2226 6.3521 6.0224 SMD 1719800 -17.3443 -4.2151 -12.327 0 -0 176.14 PRESSURE: 1719800 -10863.2 112.755 58.9499 112.755 -11636.3 -33.7401 53.5369 0.302281 -13340.1 GPRESSURE: 1719800 1161.16 -45.4912 -16.7919 -34.9116 597.21 -129.868 -99.1435 132.257 -1060.27 PRESSAVG: 1719800 797.76 -3.79506 36.2847 -3.79506 584.503 -156.441 33.1923 -127.046 -1407.1 GPRESSAVG: 1719800 797.69 -9.56371 39.4951 -0.850947 584.609 -155.727 26.511 -120.29 -1407.25 ENERGY: 1719800 6314.6038 12234.2772 5046.9960 232.3956 -113364.9197 1295.5038 4.1139 0.0000 35369.2121 -52867.8172 309.8830 -88237.0293 -52678.7710 309.7198 -11946.5345 232.6969 455294.6582 -8.2798 -8.3182 SMD 1719900 -17.5898 -4.4473 -12.5169 0 -0 241.755 PRESSURE: 1719900 -11434.2 -44.7935 26.8902 -44.7935 -11703 17.1107 20.3464 51.7687 -13633.7 GPRESSURE: 1719900 817.826 -57.1742 130.494 -30.1087 742.945 111.632 -134.665 184.441 -1357.96 PRESSAVG: 1719900 843.813 58.3794 26.5236 58.3794 609.719 -151.372 20.2203 -115.299 -1406.02 GPRESSAVG: 1719900 844.574 61.4775 27.3546 60.3973 615.644 -157.575 4.51196 -122.319 -1402.67 ENERGY: 1719900 6352.0191 12124.2149 5041.9748 240.6929 -113347.4633 1350.0984 4.1598 0.0000 35395.4415 -52838.8619 310.1128 -88234.3034 -52651.5377 309.6474 -12256.9872 67.6029 455073.4221 15.8373 19.1816 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1720000 -17.743 -4.32092 -12.4866 0 -0 230.872 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1720000 -11779.8 -308.913 -66.309 -308.913 -12548 -98.8373 -79.8387 -69.5165 -14142.6 GPRESSURE: 1720000 449.224 -139.664 79.2884 -10.0163 248.49 165.893 25.9967 156.759 -1838.01 PRESSAVG: 1720000 791.221 151.145 4.08289 151.145 537.216 -22.9099 -4.49347 9.60976 -1385.8 GPRESSAVG: 1720000 783.088 153.443 15.9298 153.49 535.465 -24.6469 -9.46125 15.9596 -1395.07 TIMING: 1720000 CPU: 10563.9, 0.0228755/step Wall: 10563.9, 0.0228755/step, 35.1965 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720000 6344.5713 12299.3606 5013.8438 242.5377 -113198.0028 1083.0729 2.8563 0.0000 35401.5752 -52810.1851 310.1666 -88211.7602 -52615.2785 309.5501 -12823.4789 -380.0994 456453.0657 -19.1214 -25.5060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1720000 WRITING COORDINATES TO DCD FILE AT STEP 1720000 WRITING COORDINATES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART VELOCITIES SMD 1720100 -17.7298 -3.98473 -12.3192 0 -0 172.379 PRESSURE: 1720100 -11423.3 -258.092 -6.8305 -258.092 -12480.5 109.001 -17.5409 129.635 -14161.7 GPRESSURE: 1720100 803.85 78.5078 -30.5351 -214.534 254.83 66.6273 -56.4487 152.195 -1765.84 PRESSAVG: 1720100 895.76 45.7153 -14.8073 45.7153 481.998 -74.9223 -28.1162 -51.5358 -1274.75 GPRESSAVG: 1720100 887.169 46.076 -27.8829 38.8131 477.547 -67.6552 -10.7968 -60.8455 -1276.28 ENERGY: 1720100 6427.1841 12169.6662 5058.2520 234.9738 -113013.6303 975.4645 2.5039 0.0000 35368.2887 -52777.2970 309.8749 -88145.5857 -52590.4258 310.4419 -12688.5173 -235.7188 455949.5950 34.3369 29.4775 SMD 1720200 -17.9949 -4.31779 -12.458 0 -0 220.242 PRESSURE: 1720200 -11526.8 304.261 -137.816 304.261 -12119 -155.306 -143.745 -127.68 -13511.2 GPRESSURE: 1720200 822.995 351.801 -21.5894 328.067 320.651 6.47812 -209.235 57.1851 -1635.37 PRESSAVG: 1720200 883.685 62.7867 55.4802 62.7867 498.843 -80.3921 48.4895 -54.281 -1365.6 GPRESSAVG: 1720200 888.472 62.3661 55.822 65.6699 491.12 -85.0292 44.4666 -52.8631 -1366.19 ENERGY: 1720200 6367.5560 12258.8918 5034.5402 255.6050 -113273.3625 1157.3868 3.9451 0.0000 35362.3491 -52833.0884 309.8229 -88195.4375 -52648.8230 310.4701 -12385.6561 -163.9073 456025.5864 5.6428 4.4680 SMD 1720300 -17.9272 -4.54162 -12.3756 0 -0 191.267 PRESSURE: 1720300 -11164.2 277.863 -154.071 277.863 -10803.3 -136.542 -158.689 -121.272 -13059.4 GPRESSURE: 1720300 1081.3 247.755 -207.028 353.419 1233.62 14.7409 -57.9877 -86.6486 -921.63 PRESSAVG: 1720300 754.174 49.7859 14.7954 49.7859 624.444 -87.4719 9.62225 -65.9557 -1335.8 GPRESSAVG: 1720300 761.639 43.3353 17.7774 56.5503 626.609 -79.0268 9.83308 -59.6929 -1335.58 ENERGY: 1720300 6391.7252 12188.2912 4967.0324 245.4675 -113310.5607 1213.9979 3.4516 0.0000 35411.2921 -52889.3028 310.2517 -88300.5949 -52708.3363 309.9781 -11675.6426 464.4320 455946.1074 14.2728 17.5544 SMD 1720400 -17.4232 -4.27393 -12.3258 0 -0 173.616 PRESSURE: 1720400 -11403.1 4.24445 82.4872 4.24445 -12113.1 199.651 76.2533 215.325 -13968.1 GPRESSURE: 1720400 463.009 91.4036 271.24 -113.391 153.447 213.311 314.408 138.21 -1890.98 PRESSAVG: 1720400 763.032 67.4074 -40.7033 67.4074 489.808 5.2281 -48.3838 19.0267 -1308.31 GPRESSAVG: 1720400 762.354 64.3681 -28.8985 56.4724 496.484 -1.58805 -58.2631 15.9162 -1305.31 ENERGY: 1720400 6471.3427 12158.0499 5005.2249 250.2469 -113094.5372 1071.1653 2.5551 0.0000 35291.5746 -52844.3780 309.2028 -88135.9525 -52663.3348 310.1190 -12494.7542 -424.8406 456756.8657 -18.4890 -15.4895 SMD 1720500 -16.9448 -4.30925 -12.1856 0 -0 124.564 PRESSURE: 1720500 -11187.9 -10.4455 -7.9566 -10.4455 -11643 239.679 -9.66774 256.343 -13210.3 GPRESSURE: 1720500 541.279 184.351 275.861 35.5595 531.299 198.813 169.224 164.138 -1114.6 PRESSAVG: 1720500 843.256 88.972 73.6907 88.972 460.272 -60.8348 71.3094 -43.967 -1277.6 GPRESSAVG: 1720500 847.475 91.7963 62.1623 92.4824 463.398 -67.0649 85.94 -28.4804 -1278.95 ENERGY: 1720500 6288.0977 12176.1956 5010.1494 257.7095 -113260.8302 1204.7053 2.3436 0.0000 35451.1045 -52870.5246 310.6005 -88321.6291 -52677.6972 310.4371 -12013.7359 -14.0064 455855.1194 8.6412 10.6422 SMD 1720600 -16.9924 -3.97516 -11.903 0 -0 26.0575 PRESSURE: 1720600 -11282.2 -400.657 157.108 -400.657 -11441.6 344.129 165.038 355.192 -13591.7 GPRESSURE: 1720600 863.02 -61.8914 210.89 -241.021 989.231 232.33 242.628 145.376 -1396.95 PRESSAVG: 1720600 736.936 31.7583 105.051 31.7583 720.955 65.8135 108.863 80.8174 -1442.67 GPRESSAVG: 1720600 727.387 32.1024 110.575 37.5191 718.32 70.3048 101.842 75.5141 -1433.46 ENERGY: 1720600 6475.8910 12122.6353 5019.1338 252.9049 -113323.3334 1281.9978 2.0649 0.0000 35370.3482 -52798.3575 309.8930 -88168.7058 -52614.7452 310.0944 -12105.1900 151.7661 455277.0163 5.0745 4.0809 SMD 1720700 -16.6951 -3.97188 -12.1084 0 -0 97.0585 PRESSURE: 1720700 -11450.7 -420.322 -148.28 -420.322 -12382.2 -159.543 -139.917 -139.339 -13252.3 GPRESSURE: 1720700 1099.96 -78.8429 41.482 -252.965 159.276 -95.9696 2.12173 -58.9671 -1420.17 PRESSAVG: 1720700 694.914 -75.2384 110.36 -75.2384 593.674 33.7341 118.556 48.8553 -1327.95 GPRESSAVG: 1720700 701.268 -72.3534 103.916 -78.0093 591.959 31.3742 121.602 45.762 -1333.07 ENERGY: 1720700 6410.2057 12236.2447 5022.9533 246.6291 -113536.3320 1257.2050 3.7262 0.0000 35506.5781 -52852.7898 311.0866 -88359.3679 -52660.7487 310.0822 -12361.7085 -53.6464 454436.0081 -13.1202 -13.2805 SMD 1720800 -17.0509 -3.97282 -12.052 0 -0 77.131 PRESSURE: 1720800 -11446.1 -294.307 -51.1765 -294.307 -11764.6 -349.831 -42.9501 -327.899 -13347.2 GPRESSURE: 1720800 892.591 -96.9655 40.4982 -97.4565 603.034 -74.3297 184.074 -139.916 -1449.44 PRESSAVG: 1720800 853.863 27.2672 115.457 27.2672 456.726 -99.4144 125.521 -78.1756 -1297.87 GPRESSAVG: 1720800 853.442 28.624 121.779 21.6954 456.467 -92.1565 118.669 -72.136 -1304.18 ENERGY: 1720800 6367.9649 12253.9470 5042.0890 257.8998 -113391.2585 1370.9611 2.4526 0.0000 35162.2382 -52933.7059 308.0697 -88095.9441 -52750.8579 310.4203 -12185.9540 15.3950 455338.4888 4.2392 1.9079 SMD 1720900 -17.3755 -3.78155 -11.8948 0 -0 22.1628 PRESSURE: 1720900 -12228.7 98.2592 435.731 98.2592 -11773.2 -584.139 440.942 -565.223 -13534.9 GPRESSURE: 1720900 86.1695 -30.7065 322.107 188.784 557.786 -358.982 545.605 -404.238 -1214.51 PRESSAVG: 1720900 706.838 -86.2861 100.244 -86.2861 534.032 -103.097 106.777 -83.3365 -1125.85 GPRESSAVG: 1720900 699.43 -93.25 92.8079 -77.5375 533.149 -110.804 114.696 -93.5558 -1122.03 ENERGY: 1720900 6401.1618 12226.9360 5077.9628 227.0062 -113486.0355 1234.6025 1.7304 0.0000 35335.7376 -52980.8983 309.5898 -88316.6359 -52792.0753 309.8182 -12512.2443 -190.1859 455581.5548 38.3410 36.8495 SMD 1721000 -17.4202 -3.51221 -11.9092 0 -0 26.8266 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1721000 -11060.2 216.031 269.002 216.031 -11515.1 -326.022 272.72 -313.018 -13169.4 GPRESSURE: 1721000 1050.74 97.2971 282.907 196.204 761.411 -190.132 404.815 -136.641 -1333.9 PRESSAVG: 1721000 640.656 39.2435 80.3543 39.2435 646.463 -170.416 84.8837 -154.83 -1378.46 GPRESSAVG: 1721000 647.103 41.2043 83.548 27.825 650.185 -170.597 73.6864 -149.826 -1387.59 TIMING: 1721000 CPU: 10586.7, 0.0227989/step Wall: 10586.7, 0.0227989/step, 35.0724 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1721000 6439.8344 12231.6412 5040.7007 240.1294 -113375.9637 1315.2891 1.5092 0.0000 35099.0215 -53007.8382 307.5158 -88106.8597 -52827.8701 309.8312 -11914.9200 159.4179 455358.2906 -30.4472 -30.1005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1721000 WRITING COORDINATES TO DCD FILE AT STEP 1721000 WRITING COORDINATES TO RESTART FILE AT STEP 1721000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1721000 FINISHED WRITING RESTART VELOCITIES SMD 1721100 -17.492 -3.56078 -12.0583 0 -0 78.2798 PRESSURE: 1721100 -11963.2 -326.181 -27.1673 -326.181 -11791.9 46.2429 -16.9438 63.7022 -13310.5 GPRESSURE: 1721100 245.742 52.2654 85.4033 -256.048 465.266 -23.7254 14.0554 66.6557 -1540.25 PRESSAVG: 1721100 634.383 -4.8791 95.5593 -4.8791 614.884 -59.9781 100.744 -46.4934 -1335.06 GPRESSAVG: 1721100 639.227 -10.9987 100.301 4.74104 613.392 -53.0738 105.202 -48.1792 -1326.06 ENERGY: 1721100 6396.1532 12221.3829 5049.3058 233.1402 -113292.6761 1158.1362 2.1683 0.0000 35299.1258 -52933.2638 309.2690 -88232.3896 -52748.9627 309.5043 -12355.2028 -276.4139 456023.2463 -28.5976 -24.4798 SMD 1721200 -17.46 -3.54191 -12.1284 0 -0 102.265 PRESSURE: 1721200 -12175.1 -77.68 14.8017 -77.68 -11545.2 -0.777765 28.0883 12.8902 -13745.1 GPRESSURE: 1721200 441.783 -149.584 160.697 -136.063 628.221 80.3917 140.285 -6.52305 -1630.31 PRESSAVG: 1721200 719.385 -1.02829 -0.157519 -1.02829 635.848 -180.559 10.3043 -165.114 -1312.24 GPRESSAVG: 1721200 724.797 10.7089 -8.10767 -1.74103 635.733 -173.004 21.5891 -181.136 -1317.03 ENERGY: 1721200 6487.8047 12269.7465 4963.2818 251.8368 -113504.4487 1169.5059 2.4630 0.0000 35407.4610 -52952.3491 310.2182 -88359.8101 -52762.3663 310.2528 -12488.4866 -186.7700 455273.1467 14.3319 14.5007 SMD 1721300 -17.4084 -3.51952 -11.9957 0 -0 55.8191 PRESSURE: 1721300 -11851.7 -106.9 -29.1779 -106.9 -11619.8 -292.591 -23.6267 -284.428 -13669.7 GPRESSURE: 1721300 468.65 -196.597 124.742 -303.606 370.907 -182.078 3.83689 -214.929 -1559.02 PRESSAVG: 1721300 655.749 12.0864 164.645 12.0864 769.269 -95.8098 173.724 -86.5689 -1370.69 GPRESSAVG: 1721300 645.017 10.0286 161.649 -1.83136 771.616 -103.584 170.418 -63.2852 -1363.78 ENERGY: 1721300 6443.6824 12246.5097 5013.6725 241.6830 -113338.8151 1096.1740 2.1340 0.0000 35338.1509 -52956.8085 309.6109 -88294.9594 -52776.2031 309.9829 -12380.3884 -239.8203 455410.4043 18.1100 17.6176 SMD 1721400 -17.1425 -3.92449 -12.2038 0 -0 127.758 PRESSURE: 1721400 -11323.8 98.4258 -47.9295 98.4258 -11010.7 -271.361 -42.3273 -260.713 -13200.5 GPRESSURE: 1721400 1046.15 -38.6371 32.9362 58.9057 855.04 -167.408 -14.3333 -109.377 -1109.45 PRESSAVG: 1721400 587.886 68.8282 86.953 68.8282 664.593 -96.0997 93.7541 -89.8601 -1306.58 GPRESSAVG: 1721400 590.645 68.417 82.0343 74.3986 654.284 -95.97 85.2699 -102.108 -1312.86 ENERGY: 1721400 6530.9494 12185.1680 4998.0152 245.9891 -113523.6688 1420.7160 3.3530 0.0000 35066.4205 -53073.0577 307.2302 -88139.4781 -52890.0739 309.0721 -11845.0091 263.9135 455481.9508 -18.0326 -22.6441 SMD 1721500 -16.9401 -3.94064 -12.4575 0 -0 215.561 PRESSURE: 1721500 -11826.1 39.9559 -124.701 39.9559 -10831.7 -298.573 -113.239 -292.138 -13518.9 GPRESSURE: 1721500 593.54 44.7972 -102.019 -11.8471 983.878 17.0352 96.7855 -64.9423 -1440.1 PRESSAVG: 1721500 564.908 4.40028 29.7804 4.40028 834.431 -171.4 36.7955 -161.794 -1352.1 GPRESSAVG: 1721500 565.341 9.20455 45.0454 12.67 838.325 -170.51 40.8852 -166.541 -1351.95 ENERGY: 1721500 6443.8389 12235.9009 5060.2310 232.7815 -113542.7166 1314.5548 4.7373 0.0000 35160.4115 -53090.2607 308.0537 -88250.6722 -52900.9433 309.0330 -12058.9090 45.7715 455332.7372 15.7453 17.2373 SMD 1721600 -17.2607 -3.89112 -12.253 0 -0 144.154 PRESSURE: 1721600 -11610.8 -160.29 180.204 -160.29 -11547.6 -592.689 192.801 -580.506 -13453.4 GPRESSURE: 1721600 545.01 -21.933 -12.801 -152.764 556.461 -315.406 -26.9192 -440.658 -1331.79 PRESSAVG: 1721600 674.937 48.1222 75.3321 48.1222 731.063 -163.196 88.2737 -153.666 -1350.39 GPRESSAVG: 1721600 684.356 40.8116 66.37 52.5959 731.149 -164.603 85.2729 -154.546 -1350.61 ENERGY: 1721600 6340.7744 12130.4145 5037.4945 223.7066 -113483.9294 1288.0151 3.9480 0.0000 35277.5057 -53182.0707 309.0796 -88459.5764 -52990.1065 308.9013 -12203.9408 -76.7729 456162.9508 18.5361 21.6302 SMD 1721700 -17.5914 -3.68711 -12.8071 0 -0 336.31 PRESSURE: 1721700 -11483 102.314 220.821 102.314 -11336.9 -115.555 221.916 -106.432 -13023.4 GPRESSURE: 1721700 649.01 275.257 132.423 219.57 748.879 -187.834 -22.7524 38.3332 -706.399 PRESSAVG: 1721700 640.174 33.8284 67.1843 33.8284 646.627 -217.976 72.6977 -209.435 -1282.91 GPRESSAVG: 1721700 633.655 39.7634 72.2917 27.095 648.399 -221.743 74.0496 -203.141 -1287.2 ENERGY: 1721700 6248.7953 12237.9153 4995.5902 247.4614 -113684.2618 1228.7655 1.4225 0.0000 35499.3290 -53224.9826 311.0230 -88724.3117 -53039.2708 309.3589 -11947.7577 230.4970 455304.8781 1.2974 -1.7155 SMD 1721800 -17.5438 -3.68672 -12.038 0 -0 68.793 PRESSURE: 1721800 -11935.4 -387.673 285.78 -387.673 -11736.7 -687.268 296.61 -685.649 -13458.6 GPRESSURE: 1721800 395.712 -287.01 236.161 -123.834 288.181 -332.963 269.418 -341.181 -1435.74 PRESSAVG: 1721800 516.547 8.57855 114.982 8.57855 722.849 -141.341 123.713 -135.458 -1238.02 GPRESSAVG: 1721800 514.913 18.9536 116.131 2.3339 720.725 -133.747 132.268 -137.093 -1238.83 ENERGY: 1721800 6389.9565 12275.0583 5008.6502 248.6558 -113088.2764 895.5351 1.4774 0.0000 35004.9710 -53263.9722 306.6918 -88268.9432 -53079.9935 309.2132 -12376.9009 -250.6170 456026.6804 0.4584 -1.0654 SMD 1721900 -17.4396 -3.85042 -12.4159 0 -0 199.71 PRESSURE: 1721900 -11865.6 -1.23156 289.988 -1.23156 -11802.2 -40.2475 297.03 -33.8773 -13849 GPRESSURE: 1721900 553.778 163.927 177.96 104.418 449.418 151.754 279.684 32.3615 -1719.71 PRESSAVG: 1721900 629.31 51.9925 102.264 51.9925 682.5 -129.741 110.788 -127.442 -1235.36 GPRESSAVG: 1721900 639.572 38.772 100.648 63.1694 673.41 -134.48 108.728 -117.462 -1233.7 ENERGY: 1721900 6410.9767 12282.6460 5041.8213 260.2195 -113525.5299 1194.0379 0.9215 0.0000 35149.0392 -53185.8678 307.9540 -88334.9070 -53001.9360 308.3976 -12505.5884 -238.8397 454465.1899 25.4844 26.4260 SMD 1722000 -17.3611 -4.18549 -12.4625 0 -0 215.561 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1722000 -11709 -241.532 158.711 -241.532 -11494.4 -367.93 160.736 -361.83 -13680.2 GPRESSURE: 1722000 552.279 27.9996 210.347 -15.9367 491.412 -230.31 135.204 -326.901 -1586.99 PRESSAVG: 1722000 666.679 -21.7661 9.25758 -21.7661 784.675 -22.1241 11.6086 -17.8768 -1389.94 GPRESSAVG: 1722000 654.854 -24.5942 -1.53081 -28.0838 793.737 -22.9823 7.99027 -29.2633 -1386.1 TIMING: 1722000 CPU: 10609.7, 0.0229306/step Wall: 10609.7, 0.0229306/step, 35.2685 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1722000 6324.5879 12214.2529 5009.1848 258.5661 -113159.5989 970.0613 1.4399 0.0000 35177.4086 -53204.0974 308.2026 -88381.5060 -53015.4058 309.3032 -12294.5382 -181.0999 455299.0695 20.4707 20.8294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1722000 WRITING COORDINATES TO DCD FILE AT STEP 1722000 WRITING COORDINATES TO RESTART FILE AT STEP 1722000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1722000 FINISHED WRITING RESTART VELOCITIES SMD 1722100 -17.3968 -4.20163 -12.1022 0 -0 90.0292 PRESSURE: 1722100 -12105.2 -5.17338 -242.248 -5.17338 -11815.1 -476.567 -242.507 -472.688 -13374.6 GPRESSURE: 1722100 374.817 -125.757 -208.434 -62.0174 650.62 -344.711 -210.205 -362.903 -1063.29 PRESSAVG: 1722100 555.582 -5.15299 79.5545 -5.15299 619.043 -37.2245 81.2888 -32.5065 -1222.42 GPRESSAVG: 1722100 556.535 -10.2004 87.1182 2.63194 625.449 -33.3054 79.9853 -32.6064 -1225.23 ENERGY: 1722100 6428.9336 12090.9084 5009.8615 257.8663 -113711.2722 1311.8911 1.8544 0.0000 35363.8269 -53246.1300 309.8359 -88609.9569 -53062.4789 308.7584 -12431.6243 -12.6182 454580.0539 -15.9334 -14.4140 SMD 1722200 -17.3333 -3.86939 -12.1023 0 -0 89.7198 PRESSURE: 1722200 -11581.9 -6.65549 -312.343 -6.65549 -11648.2 -24.4853 -314.465 -26.2838 -13418.4 GPRESSURE: 1722200 537.66 112.265 -180.59 47.5495 759.873 233.548 -193.75 313.215 -1266.02 PRESSAVG: 1722200 535.908 -53.9496 -36.6701 -53.9496 724.065 -7.7763 -37.0043 -3.33389 -1337.21 GPRESSAVG: 1722200 533.001 -43.304 -40.593 -60.9532 720.692 -13.0945 -31.8762 3.80074 -1333.44 ENERGY: 1722200 6374.9444 12127.8742 5035.8842 241.0848 -113539.8229 1310.7502 2.6448 0.0000 35182.4028 -53264.2375 308.2463 -88446.6403 -53080.8789 309.0522 -12216.1803 10.5043 455531.5196 -25.7451 -26.5836 SMD 1722300 -17.623 -3.85611 -12.4914 0 -0 224.548 PRESSURE: 1722300 -11912.9 -222.65 -178.804 -222.65 -12041.7 169.338 -181.519 167.202 -13341.2 GPRESSURE: 1722300 174.558 -72.7756 31.8801 -68.3274 496.544 453.43 -74.2996 155.984 -1496.91 PRESSAVG: 1722300 562.104 -0.839616 3.36257 -0.839616 832.418 -25.5499 0.666181 -27.7101 -1245.52 GPRESSAVG: 1722300 567.228 -2.17323 11.5765 -2.60725 829.814 -11.7746 -9.98569 -41.9684 -1250.13 ENERGY: 1722300 6449.2749 12220.4660 5024.0697 257.8704 -113561.5475 1281.4236 1.7702 0.0000 35007.6632 -53319.0095 306.7154 -88326.6727 -53132.8692 308.1169 -12431.9440 -275.2696 455706.1200 49.6681 48.9695 SMD 1722400 -17.9556 -4.08528 -12.423 0 -0 200.441 PRESSURE: 1722400 -11704.2 -68.5834 -18.1461 -68.5834 -11671.8 103.842 -14.3044 101.312 -13316.4 GPRESSURE: 1722400 497.47 -117.021 -118.145 -236.125 899.67 -132.459 14.0592 -18.3061 -1251.55 PRESSAVG: 1722400 595.357 49.975 15.5264 49.975 701.811 31.9358 15.0411 27.6249 -1404.27 GPRESSAVG: 1722400 594.456 44.5853 2.82802 49.8889 705.987 26.0001 17.1639 20.7111 -1399.64 ENERGY: 1722400 6422.0462 12215.5520 5044.4988 258.2688 -113441.2190 1063.8530 2.0943 0.0000 35069.4145 -53365.4914 307.2564 -88434.9059 -53184.4425 308.0583 -12230.7873 48.5310 455662.6270 -35.6997 -33.0669 SMD 1722500 -17.9419 -4.12836 -12.1061 0 -0 90.0003 PRESSURE: 1722500 -11180.5 48.6145 151.441 48.6145 -11771.5 -306.421 161.431 -307.704 -13176 GPRESSURE: 1722500 929.35 229.745 2.22405 -71.478 782.108 -264.436 17.1234 -78.5782 -1346.18 PRESSAVG: 1722500 644.911 -44.1119 -7.16372 -44.1119 732.933 71.3964 -1.94173 68.2277 -1362.01 GPRESSAVG: 1722500 647.323 -36.2855 5.94005 -48.8863 724.245 61.7232 -1.498 81.7106 -1370.47 ENERGY: 1722500 6370.8550 12203.2286 5022.5510 231.4965 -113650.8722 1398.8306 1.7122 0.0000 35046.3469 -53375.8514 307.0543 -88422.1983 -53190.3179 307.3838 -12042.7009 121.7591 455617.7656 5.2773 0.3667 SMD 1722600 -17.4858 -3.80737 -12.0167 0 -0 58.5998 PRESSURE: 1722600 -11458.2 -6.38903 183.508 -6.38903 -11308.8 -74.7463 192.234 -79.5076 -12985 GPRESSURE: 1722600 841.857 -20.2547 -77.3049 49.6293 925.517 -128.403 153.049 -270.482 -1056.94 PRESSAVG: 1722600 628.162 5.66153 33.5021 5.66153 715.464 -16.2326 43.792 -19.0345 -1348.46 GPRESSAVG: 1722600 628.522 -5.99183 26.6772 7.78763 717.282 -8.19375 49.0471 -29.3469 -1342.47 ENERGY: 1722600 6332.0900 12287.7188 5019.9256 243.4840 -113467.5774 1287.6334 1.9303 0.0000 34943.9695 -53350.8258 306.1573 -88294.7953 -53159.2677 308.0783 -11917.3286 236.8097 455787.5628 -1.6099 1.1112 SMD 1722700 -17.0147 -4.53376 -11.6736 0 0 -60.9262 PRESSURE: 1722700 -11692.1 -31.5057 357.907 -31.5057 -11166.1 314.296 365.677 313.183 -13326.3 GPRESSURE: 1722700 724.835 -18.4606 281.062 98.8129 682.149 269.499 307.592 42.4011 -1343.58 PRESSAVG: 1722700 698.329 -12.975 -4.65912 -12.975 627.328 12.7806 1.34627 9.17167 -1336.45 GPRESSAVG: 1722700 690.456 -22.8279 -6.16877 4.59175 627.697 1.41255 0.240148 14.1182 -1332.35 ENERGY: 1722700 6387.0000 12286.9671 5061.3343 257.9908 -113314.1231 1134.3539 2.1587 0.0000 34972.8726 -53211.4457 306.4106 -88184.3183 -53027.0483 307.7741 -12061.4954 21.1338 455941.2550 -3.5963 -4.7318 SMD 1722800 -17.22 -4.97444 -11.8245 0 0 -8.85118 PRESSURE: 1722800 -11970.8 435.121 119.645 435.121 -11434.5 -93.6005 126.026 -80.07 -13466 GPRESSURE: 1722800 467.143 241.57 148.306 143.593 463.539 -106.388 57.1838 -73.3901 -1603.4 PRESSAVG: 1722800 627.079 18.1508 81.7 18.1508 571.352 9.37626 87.7644 13.3149 -1225.51 GPRESSAVG: 1722800 632.175 40.0907 78.9329 2.78634 580.973 17.7015 95.4112 10.2146 -1239.62 ENERGY: 1722800 6539.9499 12277.4578 5015.5521 241.6192 -113107.1962 935.7795 3.7687 0.0000 34936.0370 -53157.0321 306.0878 -88093.0691 -52978.4871 308.1736 -12290.4153 -224.2381 456237.9342 -9.0252 -8.8248 SMD 1722900 -17.2684 -5.13081 -12.1615 0 -0 107.882 PRESSURE: 1722900 -12010.6 39.3518 147.997 39.3518 -11844.8 -202.962 150.513 -189.802 -13252.5 GPRESSURE: 1722900 496.14 -8.30031 42.4147 35.9067 560.851 -261.311 155.074 9.31941 -1230.88 PRESSAVG: 1722900 649.119 87.6365 125.233 87.6365 598.414 3.92883 130.794 17.9318 -1266.15 GPRESSAVG: 1722900 653.674 87.8338 127.205 91.1505 600.599 5.28442 130.457 22.3657 -1256.45 ENERGY: 1722900 6552.1202 12222.4690 5022.7562 262.5555 -113605.4462 1224.8786 3.3876 0.0000 35086.4939 -53230.7852 307.4060 -88317.2792 -53051.5636 308.3384 -12369.3139 -57.9622 455288.1965 -6.2048 -0.7266 SMD 1723000 -16.9628 -5.07364 -12.0692 0 -0 75.4419 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1723000 -11831.4 224.622 185.461 224.622 -12054.9 205.447 193.051 220.083 -13775.7 GPRESSURE: 1723000 388.265 299.507 -34.5622 -0.0595303 219.908 -30.3966 213.95 314.345 -1549.86 PRESSAVG: 1723000 728.38 35.4505 73.0563 35.4505 623.395 -113.24 75.2551 -98.7224 -1202.33 GPRESSAVG: 1723000 721.726 38.6771 71.7495 37.6126 625.907 -112.598 70.9525 -99.6942 -1197.43 TIMING: 1723000 CPU: 10632.6, 0.0229757/step Wall: 10632.6, 0.0229757/step, 35.3315 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1723000 6472.2716 12191.2608 5075.2802 264.0012 -113091.2514 864.5742 2.7538 0.0000 35052.6523 -53168.4572 307.1095 -88221.1095 -52985.0796 308.8618 -12554.0049 -313.8959 456408.3475 49.8155 50.0680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1723000 WRITING COORDINATES TO DCD FILE AT STEP 1723000 WRITING COORDINATES TO RESTART FILE AT STEP 1723000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1723000 FINISHED WRITING RESTART VELOCITIES SMD 1723100 -16.9433 -4.48338 -11.6388 0 0 -74.4058 PRESSURE: 1723100 -11966 20.2608 191.393 20.2608 -11969.3 230.02 203.025 237.367 -13607.2 GPRESSURE: 1723100 499.041 3.29659 83.916 108.727 496.995 212.108 98.9109 100.488 -1415.27 PRESSAVG: 1723100 649.965 102.066 89.4303 102.066 538.618 -116.619 100.977 -106.818 -1210.71 GPRESSAVG: 1723100 652.449 93.9646 82.7615 98.4935 529.59 -113.532 100.464 -103.241 -1213.9 ENERGY: 1723100 6529.4051 12165.4857 5074.5430 242.7868 -113222.6592 989.1084 2.0804 0.0000 35061.4288 -53157.8210 307.1864 -88219.2498 -52973.2174 308.5127 -12514.1428 -139.7446 455505.9903 -7.3749 -10.6194 SMD 1723200 -17.2814 -4.21875 -11.732 0 0 -42.3834 PRESSURE: 1723200 -11178.2 11.9217 382.878 11.9217 -12020.4 -250.861 389.55 -238.972 -13695.9 GPRESSURE: 1723200 1087.97 -81.3882 255.881 24.9337 515.946 -278.012 296.027 -208.609 -1291.98 PRESSAVG: 1723200 735.561 2.29304 162.232 2.29304 612.319 -128.741 171.008 -117.929 -1371.97 GPRESSAVG: 1723200 732.231 8.29521 160.203 2.2034 613.477 -127.796 178.171 -115.013 -1370.43 ENERGY: 1723200 6446.6789 12133.8604 5088.0249 252.8336 -113430.6557 1216.3675 2.0187 0.0000 35190.8293 -53100.0424 308.3202 -88290.8717 -52912.2748 308.7323 -12298.1985 103.9778 454325.0119 -8.0314 -8.2419 LDB: ============= START OF LOAD BALANCING ============== 10644.9 LDB: ============== END OF LOAD BALANCING =============== 10644.9 SMD 1723300 -17.4878 -4.2764 -12.1954 0 -0 118.262 PRESSURE: 1723300 -11627.5 267.111 248.332 267.111 -11835.3 -223.264 249.91 -211.296 -13074.3 GPRESSURE: 1723300 568.881 32.6916 320.058 132.472 262.324 -176.482 341.773 -336.196 -1108.75 PRESSAVG: 1723300 585.655 19.8565 205.421 19.8565 541.815 -122.65 210.172 -112.54 -1087.95 GPRESSAVG: 1723300 587.969 7.59462 212.642 18.6126 535.114 -134.334 206.416 -109.972 -1097.28 ENERGY: 1723300 6491.2169 12152.8584 5053.3592 257.9288 -113092.2155 960.4157 1.8913 0.0000 35107.0746 -53067.4706 307.5864 -88174.5451 -52883.5244 308.7304 -12179.0590 -92.5154 454914.9998 13.1741 8.6018 LDB: ============= START OF LOAD BALANCING ============== 10647.2 LDB: TIME 10647.2 LOAD: AVG 1.50129 MAX 1.55682 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22101 LDB: TIME 10647.2 LOAD: AVG 1.50129 MAX 1.55682 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22101 LDB: ============== END OF LOAD BALANCING =============== 10647.2 SMD 1723400 -17.5461 -4.03856 -12.3572 0 -0 174.104 PRESSURE: 1723400 -11970.1 58.0944 140.644 58.0944 -11884.2 -54.4214 141.707 -34.0519 -13431.1 GPRESSURE: 1723400 673.697 28.3786 122.708 -162.614 379.637 -26.0216 131.081 80.4007 -1288.5 PRESSAVG: 1723400 611.897 49.9316 187.464 49.9316 615.231 -49.32 187.05 -31.7492 -1282.58 GPRESSAVG: 1723400 611.253 46.4447 196.205 53.7996 621.951 -47.0628 177.092 -27.7103 -1279.51 ENERGY: 1723400 6535.0445 12209.7295 5021.8043 245.2476 -113673.4122 1217.6081 2.3613 0.0000 35325.9842 -53115.6327 309.5043 -88441.6169 -52931.6411 308.9314 -12428.4734 -78.3896 454376.3185 -18.4824 -15.4370 SMD 1723500 -17.746 -3.78746 -12.1633 0 -0 106.399 PRESSURE: 1723500 -11108 22.2615 351.83 22.2615 -11580.6 102.243 351.23 127.06 -13516 GPRESSURE: 1723500 1114.65 -16.3415 132.554 -1.60899 422.445 108.499 210.693 291.725 -1237 PRESSAVG: 1723500 766.2 -44.1881 157.584 -44.1881 652.988 8.25097 157.156 32.987 -1422.35 GPRESSAVG: 1723500 761.016 -32.8582 157.623 -38.9345 645.962 5.47051 149.553 30.3791 -1415.96 ENERGY: 1723500 6479.4248 12138.6909 5069.3143 230.8891 -113671.9479 1250.4820 2.4877 0.0000 35391.0341 -53109.6249 310.0742 -88500.6590 -52921.7362 309.9894 -12068.1908 100.0335 455072.2986 -1.0530 -2.9930 SMD 1723600 -17.745 -3.57115 -12.1629 0 -0 105.907 PRESSURE: 1723600 -11984.2 73.0584 235.072 73.0584 -11124.6 39.9069 230.247 65.1984 -13761.7 GPRESSURE: 1723600 120.839 34.3861 250.599 -170.947 622.815 35.8651 98.1325 67.4841 -1575.32 PRESSAVG: 1723600 670.528 18.0599 134.69 18.0599 658.601 63.7487 133.991 84.9293 -1341.04 GPRESSAVG: 1723600 674.814 14.5311 121.991 17.7824 660.27 60.9055 148.219 75.1665 -1351.47 ENERGY: 1723600 6433.2372 12179.8570 5091.1046 224.2086 -113271.6639 950.9303 2.0629 0.0000 35289.4740 -53100.7894 309.1844 -88390.2634 -52915.5151 309.0191 -12290.1823 -277.2208 455904.6905 -3.9703 -5.4622 SMD 1723700 -17.7935 -3.6648 -12.2669 0 -0 141.701 PRESSURE: 1723700 -11288.7 259.288 81.2798 259.288 -11447.9 16.4082 77.2288 32.4552 -13989.6 GPRESSURE: 1723700 834.893 113.075 37.6792 231.979 378.887 -22.4311 67.1701 138.803 -1598.38 PRESSAVG: 1723700 682.944 47.325 148.841 47.325 699.39 87.1454 145.47 107.647 -1403.93 GPRESSAVG: 1723700 687.542 58.2979 154.894 42.1086 697.903 94.7584 149.465 121.954 -1399.54 ENERGY: 1723700 6392.9054 12205.1667 5031.3982 267.9358 -113525.3349 1402.6264 1.1192 0.0000 35107.6644 -53116.5188 307.5915 -88224.1831 -52929.8631 309.8477 -12242.0711 -128.2001 456231.2734 -7.1973 -4.6995 SMD 1723800 -17.497 -3.4281 -12.4012 0 -0 187.996 PRESSURE: 1723800 -11301.9 195.839 283.788 195.839 -11322.7 -146.547 291.776 -128.979 -13231.7 GPRESSURE: 1723800 960.969 73.262 197.079 213.322 885.547 -103.543 18.9934 6.23457 -1048.62 PRESSAVG: 1723800 754.567 89.2081 108.432 89.2081 634.86 -49.019 108.694 -30.9673 -1366.48 GPRESSAVG: 1723800 759.038 79.0223 106.891 90.2169 640.927 -58.0057 107.508 -39.2378 -1365.12 ENERGY: 1723800 6438.4885 12088.1357 5012.1551 220.5012 -113264.8040 1113.7817 2.0401 0.0000 35323.4011 -53066.3006 309.4817 -88389.7017 -52875.1876 309.7026 -11952.1153 265.9645 455658.1768 7.6492 11.6153 SMD 1723900 -17.2505 -3.73764 -12.3135 0 -0 157.181 PRESSURE: 1723900 -11419.2 -140.06 51.7981 -140.06 -11354.9 166.32 53.6971 171.448 -13885.2 GPRESSURE: 1723900 878.185 -7.872 56.6435 131.491 761.998 43.9568 86.4701 -52.2127 -1650.71 PRESSAVG: 1723900 729.255 132.931 160.09 132.931 651.778 -38.5935 163.815 -28.2214 -1434.38 GPRESSAVG: 1723900 722.421 131.137 164.528 141.842 654.554 -37.4417 157.704 -30.0172 -1434.39 ENERGY: 1723900 6490.3815 12312.2740 5062.4033 249.1777 -113421.5412 1164.3644 1.2689 0.0000 35289.5093 -52852.1622 309.1847 -88141.6715 -52667.7590 309.3993 -12219.7575 -3.5106 455654.2797 -17.7828 -19.1375 SMD 1724000 -17.6369 -4.06777 -12.322 0 -0 159.787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1724000 -11206.1 -126.531 17.9051 -126.531 -11454.7 325.634 18.8377 345.149 -13467.6 GPRESSURE: 1724000 1333.39 67.0898 -39.3927 163.445 616.707 14.8007 -50.6837 265.525 -1452.42 PRESSAVG: 1724000 770.726 36.4606 110.23 36.4606 608.946 21.3606 112.533 33.3225 -1425.51 GPRESSAVG: 1724000 767.557 39.0259 101.808 27.533 606.277 26.1452 106.847 30.3599 -1419.82 TIMING: 1724000 CPU: 10655.6, 0.0229865/step Wall: 10655.6, 0.0229865/step, 35.3417 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1724000 6427.6780 12181.2294 5035.5310 251.4398 -113223.4208 1168.7450 2.4935 0.0000 35219.8184 -52936.4856 308.5741 -88156.3040 -52749.4117 308.7582 -12042.7961 165.8921 455762.6764 -15.2795 -15.3300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1724000 WRITING COORDINATES TO DCD FILE AT STEP 1724000 WRITING COORDINATES TO RESTART FILE AT STEP 1724000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1724000 FINISHED WRITING RESTART VELOCITIES SMD 1724100 -17.4427 -3.92864 -12.1405 0 -0 96.405 PRESSURE: 1724100 -12021.9 66.3793 218.326 66.3793 -11302.6 -128.19 225.001 -106.921 -13766.1 GPRESSURE: 1724100 512.512 85.6533 107.15 108.453 553.778 -14.2758 -37.7974 43.7232 -1687.65 PRESSAVG: 1724100 708.885 102.743 49.2319 102.743 712.52 20.2826 54.1582 42.0874 -1384.52 GPRESSAVG: 1724100 716.082 96.7489 59.8007 95.3385 701.885 21.8345 58.9971 46.9585 -1388.41 ENERGY: 1724100 6520.2450 12180.0459 4982.2242 248.5965 -113483.0220 1227.7782 3.6112 0.0000 35414.7817 -52905.7393 310.2823 -88320.5211 -52717.5215 309.4691 -12363.5063 -207.1206 456576.2280 12.2958 9.8519 SMD 1724200 -17.1163 -3.75837 -11.885 0 -0 7.31072 PRESSURE: 1724200 -11509.4 92.4394 -121.332 92.4394 -10923.7 117.051 -114.454 126.7 -14289.6 GPRESSURE: 1724200 704.014 25.3706 -53.1252 -63.1147 839.155 64.1765 -23.6234 123.565 -1966.59 PRESSAVG: 1724200 788.083 39.5476 90.7295 39.5476 582.538 -3.23874 96.6063 10.5535 -1302.01 GPRESSAVG: 1724200 781.678 43.1398 88.9615 36.2495 588.711 7.23834 103.616 1.55362 -1305.8 ENERGY: 1724200 6442.2082 12250.3990 5055.7919 260.0097 -113467.3839 1167.2002 3.2349 0.0000 35246.1617 -53042.3785 308.8049 -88288.5401 -52858.2879 309.9218 -12240.9156 -141.1418 456738.6013 22.8715 21.5310 SMD 1724300 -17.4059 -3.97901 -12.0269 0 -0 56.228 PRESSURE: 1724300 -11095.9 -18.1915 22.9302 -18.1915 -11177.5 268.786 27.9617 275.696 -13589 GPRESSURE: 1724300 784.647 164.317 119.599 -123.906 525.108 111.146 -78.2338 100.871 -1662.1 PRESSAVG: 1724300 690.487 23.9209 40.7301 23.9209 699.102 53.8545 46.3994 65.1142 -1337.22 GPRESSAVG: 1724300 683.165 30.0906 46.1815 35.9313 697.183 42.5371 34.7736 64.6579 -1335.03 ENERGY: 1724300 6474.5232 12242.8386 5038.7508 244.7522 -113181.3886 990.1420 2.2905 0.0000 35149.7439 -53038.3473 307.9602 -88188.0912 -52852.4223 308.8869 -11954.1553 -117.4484 456835.1533 17.4567 15.1077 SMD 1724400 -17.3217 -4.11012 -12.1108 0 -0 85.0298 PRESSURE: 1724400 -11321.6 127.786 102.352 127.786 -11209.1 -4.59037 101.998 -4.03797 -13540.8 GPRESSURE: 1724400 584.192 38.7453 61.3081 86.4448 821.387 71.2228 -89.4748 -10.1458 -1222.49 PRESSAVG: 1724400 698.423 87.2626 -1.95544 87.2626 651.15 -3.45197 1.59763 -0.797114 -1435.08 GPRESSAVG: 1724400 702.593 87.7672 -10.832 87.2662 667.983 -6.09952 5.66176 11.0078 -1435.2 ENERGY: 1724400 6461.2994 12210.7380 5059.0522 247.7746 -113596.1977 1260.9477 2.1112 0.0000 35442.0560 -52912.2186 310.5213 -88354.2747 -52721.4792 309.4143 -12023.8343 61.0287 456137.2903 -28.5022 -21.5422 SMD 1724500 -17.3252 -4.11485 -12.2857 0 -0 145.442 PRESSURE: 1724500 -11440.4 112.656 511.399 112.656 -11889.7 -166.862 518.176 -165.261 -13706.3 GPRESSURE: 1724500 651.845 187.057 325.238 144.159 666.257 14.9938 194.55 -208.346 -1331.72 PRESSAVG: 1724500 600.185 51.4717 115.154 51.4717 600.73 82.7663 118.119 85.1742 -1256.92 GPRESSAVG: 1724500 607.322 45.3968 120.262 53.291 596.782 87.8594 110.669 82.7349 -1249.3 ENERGY: 1724500 6410.8778 12249.3753 5061.1490 254.5616 -113431.6479 1137.3061 1.6550 0.0000 35315.1213 -53001.6018 309.4091 -88316.7232 -52815.9679 309.6964 -12345.4824 -4.5383 456105.9889 -18.6667 -15.0640 SMD 1724600 -17.9402 -3.77844 -12.1695 0 -0 104.739 PRESSURE: 1724600 -11989.5 -42.9371 -66.3105 -42.9371 -12620.7 -114.579 -63.7214 -108.292 -13575.1 GPRESSURE: 1724600 539.186 220.654 80.2398 193.653 396.227 -139.226 112.483 -206 -1339.35 PRESSAVG: 1724600 683.784 191.471 -57.0902 191.471 645.474 26.9599 -50.6432 30.2622 -1250.01 GPRESSAVG: 1724600 676.931 198.948 -51.7804 190.458 645.856 26.7684 -34.2527 25.1761 -1253.59 ENERGY: 1724600 6524.8045 12322.5884 5035.4582 248.3454 -113638.3317 1238.0587 1.4728 0.0000 35152.6509 -53114.9528 307.9857 -88267.6037 -52925.8842 309.0120 -12728.4653 -134.6464 455709.8085 26.4172 23.0660 SMD 1724700 -18.1536 -3.9544 -12.0645 0 -0 67.9074 PRESSURE: 1724700 -11899.3 67.0612 -32.7613 67.0612 -12294.8 316.042 -30.6847 327.364 -13239 GPRESSURE: 1724700 834.329 61.7092 231.762 122.582 268.167 184.209 -61.1027 104.613 -819.437 PRESSAVG: 1724700 708.447 154.569 16.7778 154.569 518.926 85.8532 17.6709 94.8244 -1259.52 GPRESSAVG: 1724700 712.214 152.807 1.54374 140.536 511.127 91.1436 6.49504 91.4942 -1256.71 ENERGY: 1724700 6446.0200 12258.8965 5091.2971 232.1615 -113562.7710 1375.3700 0.7870 0.0000 35020.4970 -53137.7418 306.8278 -88158.2388 -52950.7503 309.4405 -12477.7050 94.3530 455258.4608 -10.7163 -11.1224 SMD 1724800 -17.4133 -3.94172 -12.2423 0 -0 129.332 PRESSURE: 1724800 -11752 204.25 -157.531 204.25 -11882.5 -5.61043 -158.647 3.40354 -12465.7 GPRESSURE: 1724800 692.067 186.081 -206.47 -30.0882 675.753 67.4073 -149.991 -95.7189 -660.882 PRESSAVG: 1724800 639.465 120.789 31.3151 120.789 513.651 65.7709 28.4814 74.9267 -1245.31 GPRESSAVG: 1724800 633.808 109.86 32.0645 134.743 504.86 45.9212 30.0968 85.1953 -1250.22 ENERGY: 1724800 6374.6226 12196.3552 5128.0738 238.1082 -113634.9609 1349.8887 0.4488 0.0000 35198.6355 -53148.8281 308.3886 -88347.4635 -52968.2723 308.4096 -12033.3870 235.6461 455947.0533 -30.7319 -37.1833 SMD 1724900 -17.4882 -4.03649 -12.0524 0 -0 63.0307 PRESSURE: 1724900 -11498.1 129.836 12.1892 129.836 -12129.3 90.9406 15.6672 88.0484 -13855 GPRESSURE: 1724900 511.965 169.57 -78.2732 23.1242 134.269 1.75414 -145.971 -11.4149 -1673.78 PRESSAVG: 1724900 789.506 104.424 10.3961 104.424 591.247 53.8001 11.8691 56.6076 -1264.25 GPRESSAVG: 1724900 786.991 110.477 20.8762 107.383 596.877 67.8993 14.8777 51.3535 -1268.22 ENERGY: 1724900 6441.9502 12240.2118 5024.9902 255.6450 -113585.3047 1214.4513 0.9225 0.0000 35159.8115 -53247.3224 308.0484 -88407.1339 -53063.3490 308.9841 -12494.1386 -342.5167 455831.0045 38.8347 38.5497 SMD 1725000 -17.8475 -3.79152 -11.7614 0 0 -38.4146 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1725000 -11088.9 50.5172 39.4244 50.5172 -11104.7 97.6855 45.7761 99.2718 -13232.4 GPRESSURE: 1725000 1026.96 49.2217 -88.1409 -80.7476 848.112 69.8831 -30.9697 104.244 -772.239 PRESSAVG: 1725000 732.277 82.0348 48.6489 82.0348 552.325 187.221 53.5213 185.326 -1342.3 GPRESSAVG: 1725000 730.6 99.6865 48.7161 74.236 549.9 187.866 41.2175 182.182 -1334.58 TIMING: 1725000 CPU: 10678.5, 0.0229125/step Wall: 10678.5, 0.0229125/step, 35.2217 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1725000 6499.4438 12209.0944 5062.9577 241.5355 -113789.1148 1384.9679 1.1926 0.0000 35127.7405 -53262.1824 307.7674 -88389.9228 -53084.2595 308.2235 -11808.6761 367.6118 455167.7305 -19.2320 -18.0272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1725000 WRITING COORDINATES TO DCD FILE AT STEP 1725000 WRITING COORDINATES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART VELOCITIES SMD 1725100 -17.9078 -3.60686 -12.2332 0 -0 125.145 PRESSURE: 1725100 -11579.1 455.671 247.894 455.671 -11067 -93.7877 253.247 -90.9103 -13912 GPRESSURE: 1725100 472.653 275.935 173.675 348.298 734.112 98.9022 67.7056 -8.53993 -1603.53 PRESSAVG: 1725100 652.559 169.348 109.767 169.348 545.18 1.65395 113.611 5.20668 -1285.28 GPRESSAVG: 1725100 659.195 157.675 104.857 162.071 543.047 -4.96011 126.864 13.8298 -1282.64 ENERGY: 1725100 6427.3414 12218.7557 5087.6706 269.9468 -113267.4269 967.7830 1.6426 0.0000 35069.4533 -53224.8336 307.2567 -88294.2869 -53038.0004 308.4688 -12186.0452 -132.2541 455618.4360 -29.1813 -26.8001 SMD 1725200 -18.1167 -4.00666 -12.4994 0 -0 217.276 PRESSURE: 1725200 -11794.6 377.601 120.474 377.601 -10862.9 175.618 120.818 184.977 -14377.3 GPRESSURE: 1725200 760.133 364.387 -40.8381 377.849 994.632 11.1469 35.6415 -102.206 -1944.48 PRESSAVG: 1725200 805.489 289.41 125.835 289.41 689.052 90.6642 129.165 96.8734 -1473.75 GPRESSAVG: 1725200 810.818 287.949 126.294 295.099 700.021 92.5145 122.384 83.0504 -1468.78 ENERGY: 1725200 6436.1066 12300.7661 5099.0101 267.6217 -113649.8231 1088.4525 1.6697 0.0000 35314.9241 -53141.2723 309.4074 -88456.1963 -52951.0024 309.2235 -12344.9227 -63.2379 454293.5126 6.9292 14.0183 SMD 1725300 -18.0543 -4.13824 -12.2271 0 -0 122.326 PRESSURE: 1725300 -11980.2 430.312 185.609 430.312 -10824.9 112.612 187.884 112.418 -13150.2 GPRESSURE: 1725300 777.686 273.951 195.937 236.246 1088.77 -16.3559 48.2313 105.771 -931.435 PRESSAVG: 1725300 707.227 186.675 35.1292 186.675 772.922 30.3835 37.4471 35.4666 -1523.86 GPRESSAVG: 1725300 704.398 181.593 38.9635 189.968 775.796 31.1417 42.7406 46.9265 -1524.41 ENERGY: 1725300 6392.3766 12214.2452 5030.6197 249.3454 -113271.6634 914.6595 2.4930 0.0000 35312.2196 -53155.7045 309.3837 -88467.9240 -52965.9338 309.8829 -11985.1147 311.6740 454909.1630 -14.5692 -14.7393 SMD 1725400 -17.9142 -3.51723 -11.9517 0 -0 26.2867 PRESSURE: 1725400 -12195.9 177.024 -147.066 177.024 -11803.1 395.434 -153.378 397.722 -13804.8 GPRESSURE: 1725400 313.062 227.279 -120.46 93.3912 603.624 113.636 -57.406 261.018 -1614.54 PRESSAVG: 1725400 698.213 121.664 151.7 121.664 627.895 18.887 149.612 19.2673 -1325.28 GPRESSAVG: 1725400 696.784 135.376 147.988 118.312 626.068 14.3625 153.823 8.99133 -1333.17 ENERGY: 1725400 6522.1913 12344.1374 5065.2768 254.2787 -113500.2388 910.2753 2.4903 0.0000 35304.9508 -53096.6383 309.3200 -88401.5890 -52910.7802 309.9639 -12601.2613 -232.6167 455270.2785 0.2754 -3.4405 SMD 1725500 -18.5833 -3.59932 -11.9305 0 -0 18.5978 PRESSURE: 1725500 -11654.8 126.817 380.993 126.817 -11850.1 64.962 390.88 64.2134 -13936.5 GPRESSURE: 1725500 773.74 118.955 270.863 -31.7485 605.635 -100.252 167.193 -128.637 -1391.5 PRESSAVG: 1725500 781.796 191.301 -8.00748 191.301 664.013 51.259 -8.47264 56.2264 -1394.78 GPRESSAVG: 1725500 774.967 182.149 -13.702 190.473 657.455 50.8625 -8.10641 61.4092 -1394.99 ENERGY: 1725500 6362.2371 12233.3830 5081.6551 277.0412 -113646.0906 1293.8167 2.5823 0.0000 35253.1856 -53142.1896 308.8665 -88395.3752 -52949.9482 309.4738 -12480.4606 -4.0424 456250.1352 17.0082 12.4771 SMD 1725600 -18.0077 -4.06663 -11.8667 0 0 -3.94204 PRESSURE: 1725600 -11154.3 -4.19004 148.367 -4.19004 -11637.7 -222.17 152.945 -213.57 -13995.6 GPRESSURE: 1725600 1097.58 6.01373 136 -17.0343 729.455 -179.876 101.697 -207.642 -1704.69 PRESSAVG: 1725600 808.854 72.2186 53.0046 72.2186 670.637 -3.6832 55.8968 -0.769393 -1450.62 GPRESSAVG: 1725600 811.074 74.774 54.6021 65.2203 668.193 6.46044 52.3735 2.51247 -1454.14 ENERGY: 1725600 6333.7607 12214.3962 5031.8963 233.9667 -113685.8083 1338.6829 2.8800 0.0000 35395.8618 -53134.3638 310.1165 -88530.2256 -52949.3570 309.5837 -12262.5172 40.7842 456161.7387 9.6226 8.3757 SMD 1725700 -17.3607 -4.56971 -11.8609 0 0 -6.27269 PRESSURE: 1725700 -10699.6 465.709 186.546 465.709 -11469.3 -93.5965 192.485 -77.2115 -13381.8 GPRESSURE: 1725700 1359.05 146.521 76.4845 179.907 876.586 -127.816 42.8038 64.1219 -1281.47 PRESSAVG: 1725700 690.521 74.7713 -47.6368 74.7713 780.591 -147.562 -42.6769 -132.86 -1426.45 GPRESSAVG: 1725700 692.473 67.8597 -38.148 89.0698 777.092 -147.24 -51.5433 -132.817 -1428.8 ENERGY: 1725700 6450.9242 12292.6592 5054.4986 246.4334 -113878.4154 1534.4702 3.4665 0.0000 35142.1794 -53153.7839 307.8939 -88295.9633 -52970.0014 309.3885 -11850.2618 318.0561 455410.8508 14.8883 13.5898 SMD 1725800 -17.6166 -4.41969 -12.1107 0 -0 80.1379 PRESSURE: 1725800 -11406.3 149.83 -157.213 149.83 -10974.4 -232.374 -158.429 -218.855 -12953.8 GPRESSURE: 1725800 842.781 -46.5604 -163.566 198.981 1025.97 -229.709 -258.847 -40.0806 -917.663 PRESSAVG: 1725800 722.541 66.3509 4.61437 66.3509 752.776 -95.8594 8.90709 -80.2712 -1441.09 GPRESSAVG: 1725800 721.716 68.5734 -8.07267 62.118 756.277 -104.444 7.11839 -87.0773 -1434.56 ENERGY: 1725800 6373.5316 12248.8136 5023.3505 263.2852 -113654.6025 1324.2470 2.6428 0.0000 35185.0100 -53233.7218 308.2692 -88418.7319 -53052.8299 308.6629 -11778.1573 317.0290 455531.0420 11.4106 14.4773 SMD 1725900 -17.7516 -4.52654 -11.8753 0 0 -1.97201 PRESSURE: 1725900 -11658.1 336.892 23.8766 336.892 -11672.9 -12.6949 28.2546 -2.27117 -13512.9 GPRESSURE: 1725900 652.63 258.929 59.6341 373.272 558.499 -82.7368 -142.065 109.393 -1525.8 PRESSAVG: 1725900 700.477 176.691 85.3426 176.691 653.818 -92.8255 86.8791 -81.769 -1434.72 GPRESSAVG: 1725900 700.592 183.602 91.7533 172.3 656.429 -85.7954 97.7379 -78.1123 -1434.11 ENERGY: 1725900 6385.2510 12401.3674 4993.5574 249.3592 -113430.3456 942.4148 1.3756 0.0000 35146.6167 -53310.4034 307.9328 -88457.0201 -53115.7057 309.4577 -12281.2827 -104.8906 456479.3098 -26.8092 -25.6964 SMD 1726000 -17.7888 -3.86752 -12.1547 0 -0 94.744 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1726000 -11662.8 453.191 -49.3415 453.191 -11528 -282.727 -50.7344 -272.254 -13281.7 GPRESSURE: 1726000 672.804 301.3 114.308 42.2523 690.561 -208.284 49.2968 34.8825 -1051.07 PRESSAVG: 1726000 696.974 207.1 -56.0235 207.1 646.981 -65.9446 -52.7377 -58.0097 -1353.62 GPRESSAVG: 1726000 702.503 190.352 -56.8357 219.052 633.656 -70.7905 -52.8166 -63.0379 -1357.7 TIMING: 1726000 CPU: 10701.4, 0.022877/step Wall: 10701.4, 0.022877/step, 35.1607 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1726000 6426.9149 12391.6806 5004.4099 279.1479 -114004.8484 1539.9055 1.4140 0.0000 35075.5520 -53285.8236 307.3102 -88361.3756 -53090.2403 308.7736 -12157.4984 104.0984 455598.5506 -3.2209 -7.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1726000 WRITING COORDINATES TO DCD FILE AT STEP 1726000 WRITING COORDINATES TO RESTART FILE AT STEP 1726000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1726000 FINISHED WRITING RESTART VELOCITIES SMD 1726100 -18.074 -4.0516 -12.5523 0 -0 232.494 PRESSURE: 1726100 -11759.1 467.793 37.4099 467.793 -11830.7 -454.351 36.9975 -458.838 -13234.1 GPRESSURE: 1726100 443.443 378.822 -46.8348 164.918 311.62 -264.752 212.137 -138.024 -1327.87 PRESSAVG: 1726100 670.109 215.443 -32.3141 215.443 668.646 -99.5592 -34.0949 -98.195 -1390.28 GPRESSAVG: 1726100 672.227 213.789 -28.7563 204.977 674.341 -97.9005 -34.5837 -91.327 -1390.93 ENERGY: 1726100 6368.3945 12291.9678 5050.3185 259.0341 -113621.2169 1123.6489 2.7419 0.0000 35138.7797 -53386.3316 307.8641 -88525.1113 -53200.5305 309.0789 -12274.6531 -190.9341 455963.0525 -17.1752 -14.7867 SMD 1726200 -18.06 -4.32492 -12.412 0 -0 183.434 PRESSURE: 1726200 -11398.2 204.183 111.406 204.183 -11103.6 -499.468 106.781 -494.356 -13215.3 GPRESSURE: 1726200 848.389 121.224 231.669 300.59 980.006 -0.77044 24.6291 -68.5461 -1010.26 PRESSAVG: 1726200 707.29 278.931 38.8398 278.931 674.453 -152.03 38.0289 -149.103 -1437.76 GPRESSAVG: 1726200 699.019 285.74 35.1188 280.927 683.821 -144.016 30.8177 -150.142 -1447.27 ENERGY: 1726200 6313.7573 12012.9776 5053.4876 264.3213 -113915.7945 1426.2109 2.2669 0.0000 35410.1038 -53432.6690 310.2413 -88842.7728 -53240.8218 309.3040 -11905.6675 272.7127 455559.7413 -18.6725 -21.4784 SMD 1726300 -17.8134 -4.1336 -12.2644 0 -0 131.812 PRESSURE: 1726300 -11996.2 103.772 349.832 103.772 -11457.9 -168.143 353.23 -155.178 -13775.4 GPRESSURE: 1726300 330.542 179.202 82.0544 121.988 353.933 108.048 102.852 5.0666 -1547.26 PRESSAVG: 1726300 691.387 143.567 65.1741 143.567 687.422 -215.713 65.0196 -210.47 -1325.12 GPRESSAVG: 1726300 691.018 154.526 63.4748 136.886 685.104 -226.572 63.7651 -208.651 -1312.89 ENERGY: 1726300 6437.2090 12287.8473 5057.7617 257.4601 -113806.3917 1262.2362 2.2380 0.0000 35073.3215 -53428.3179 307.2906 -88501.6394 -53245.7658 308.5667 -12409.8406 -287.5956 455414.5202 17.8962 21.0786 SMD 1726400 -17.7513 -3.75094 -12.2428 0 -0 123.942 PRESSURE: 1726400 -11537.9 121.272 485.077 121.272 -11588.8 -605.236 482.149 -593.365 -13564.1 GPRESSURE: 1726400 752.181 -80.3725 168.415 -59.6282 704.886 -213.474 303.635 -295.301 -1445.81 PRESSAVG: 1726400 616.162 64.2987 66.245 64.2987 708.379 -229.789 65.592 -221.157 -1335.05 GPRESSAVG: 1726400 622.916 58.5741 61.0601 74.5063 704.321 -234.657 64.6795 -226.356 -1329.28 ENERGY: 1726400 6387.7764 12251.4115 4980.4570 255.5978 -113200.5180 1036.3551 1.7686 0.0000 34900.6999 -53386.4517 305.7782 -88287.1516 -53202.0939 308.3128 -12230.2757 3.7536 456137.6515 -3.5018 -0.6802 SMD 1726500 -17.6101 -3.83577 -12.4572 0 -0 198.069 PRESSURE: 1726500 -11593.9 66.396 283.528 66.396 -11358.8 -432.25 278.221 -423.397 -13391.9 GPRESSURE: 1726500 1009.7 147.981 85.3607 202.952 692.845 -471.848 24.1451 -317.885 -1055.3 PRESSAVG: 1726500 637.188 18.1983 143.225 18.1983 760.248 -254.58 137.553 -244.296 -1383.89 GPRESSAVG: 1726500 639.123 13.1592 142.848 22.1196 761.264 -239.017 145.207 -234.676 -1389.08 ENERGY: 1726500 6393.7255 12229.0691 5034.7318 238.9496 -113897.1201 1462.0586 1.5681 0.0000 35098.5440 -53438.4735 307.5116 -88537.0175 -53251.6966 307.8399 -12114.8749 215.7481 455509.7700 4.5155 3.7684 SMD 1726600 -17.3992 -3.55348 -12.6379 0 -0 260.495 PRESSURE: 1726600 -11535 254.852 406.639 254.852 -11229.3 -254.102 403.541 -238.963 -13796.4 GPRESSURE: 1726600 630.862 348.62 136.785 231.679 890.879 -151.853 38.5242 -204.261 -1468.6 PRESSAVG: 1726600 646.771 101.028 80.9766 101.028 737.492 -258.803 79.7737 -244.311 -1403.58 GPRESSAVG: 1726600 647.925 99.7115 81.8599 108.594 741.245 -260.763 87.4202 -253.442 -1406.88 ENERGY: 1726600 6355.4505 12202.9999 4959.1936 258.8642 -113826.2164 1274.9406 1.8956 0.0000 35284.4522 -53488.4198 309.1404 -88772.8720 -53297.2308 308.2936 -12186.9147 17.7147 456285.2677 -6.4395 -5.9023 SMD 1726700 -17.8114 -3.44894 -12.489 0 -0 208.434 PRESSURE: 1726700 -11190.9 -308.296 344.661 -308.296 -11547.6 -299.554 339.229 -286.823 -13802.7 GPRESSURE: 1726700 1059.58 -209.27 158.106 -277.222 753.433 -214.161 244.05 -101.338 -1385.97 PRESSAVG: 1726700 682.745 89.0605 100.455 89.0605 815.336 -243.867 96.0207 -230.552 -1475.68 GPRESSAVG: 1726700 680.84 90.7743 100.795 72.069 807.216 -245.619 85.7812 -229.114 -1469.66 ENERGY: 1726700 6394.4107 12201.7841 5047.8840 269.7579 -114095.8417 1426.8307 2.9182 0.0000 35188.4553 -53563.8007 308.2994 -88752.2561 -53383.4116 308.7094 -12180.3974 142.3479 454818.7708 7.4662 6.1334 SMD 1726800 -18.2022 -3.39477 -12.0563 0 -0 57.7585 PRESSURE: 1726800 -12139.7 297.692 89.2571 297.692 -12231.2 -18.923 79.6579 -7.4993 -13664.8 GPRESSURE: 1726800 400.424 207.383 13.8197 99.9357 123.559 163.33 130.643 -36.9981 -1588.38 PRESSAVG: 1726800 710.379 110.8 89.4099 110.8 722.188 -194.285 80.0635 -184.293 -1385.08 GPRESSAVG: 1726800 705.175 106.333 85.2123 107.548 720.656 -198.723 85.3255 -184.173 -1389.09 ENERGY: 1726800 6376.3946 12145.2419 5021.3666 241.4041 -113760.2057 1192.4227 2.4971 0.0000 35274.4532 -53506.4253 309.0528 -88780.8785 -53318.1010 307.7717 -12678.5442 -354.8006 456004.4932 15.8273 12.2479 SMD 1726900 -17.91 -3.37968 -11.6779 0 0 -74.0215 PRESSURE: 1726900 -11649 226.703 199.478 226.703 -11173.2 -310.897 200.474 -305.015 -13485.1 GPRESSURE: 1726900 822.638 231.316 105.358 138.895 838.235 -112.227 114.93 -111.011 -1359.06 PRESSAVG: 1726900 656.645 92.4204 138.116 92.4204 671.307 -182.172 133.046 -169.606 -1342.54 GPRESSAVG: 1726900 669.187 103.7 138.68 101.609 674.879 -175.604 125.25 -168.223 -1345.9 ENERGY: 1726900 6333.3683 12183.0470 4981.9308 243.2555 -113494.2583 1217.6306 2.3613 0.0000 35045.3413 -53487.3235 307.0455 -88532.6648 -53300.3666 308.0483 -12102.4273 100.6039 455245.2630 -4.8620 -0.6095 SMD 1727000 -17.4756 -3.90118 -12.0289 0 -0 47.5714 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1727000 -11718.5 355.013 367.149 355.013 -11433.2 -391.159 374.322 -388.094 -13049.5 GPRESSURE: 1727000 764.839 308.803 479.634 36.1847 781.364 -220.468 464.1 -210.901 -808.397 PRESSAVG: 1727000 644.002 143.455 58.6964 143.455 698.234 -165.202 65.1329 -160.779 -1363.99 GPRESSAVG: 1727000 633.091 138.932 66.6965 139.493 693.916 -171.411 64.2444 -165.261 -1359.24 TIMING: 1727000 CPU: 10724.3, 0.0228855/step Wall: 10724.3, 0.0228855/step, 35.1673 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1727000 6352.9717 12074.1584 4981.6573 266.9404 -113345.3097 1152.3502 2.7981 0.0000 34996.4569 -53517.9768 306.6172 -88514.4336 -53336.9131 306.9986 -12067.0706 245.9352 455045.2647 -7.2505 -10.7435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1727000 WRITING COORDINATES TO DCD FILE AT STEP 1727000 WRITING COORDINATES TO RESTART FILE AT STEP 1727000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1727000 FINISHED WRITING RESTART VELOCITIES SMD 1727100 -17.6013 -4.21695 -12.0609 0 -0 58.3263 PRESSURE: 1727100 -12013.1 276.294 310.509 276.294 -11554.4 -321.106 315.787 -321.623 -13506.8 GPRESSURE: 1727100 514.734 55.6069 251.991 -5.40996 690.623 -157.824 314.566 -105.231 -1312.01 PRESSAVG: 1727100 616.596 167.788 126.637 167.788 716.859 -201.467 134.056 -200.039 -1342.59 GPRESSAVG: 1727100 610.769 164.668 132.547 168.456 718.21 -194.678 128.678 -192.53 -1340.05 ENERGY: 1727100 6355.1690 12233.2232 4987.0263 246.4698 -113740.8635 1238.3847 1.2397 0.0000 35203.2000 -53476.1509 308.4285 -88679.3509 -53285.9411 307.6035 -12358.1167 -35.5502 455382.0293 -3.0443 -3.6895 SMD 1727200 -17.7591 -4.32808 -12.5486 0 -0 227.395 PRESSURE: 1727200 -11723.1 328.822 254.023 328.822 -11728.3 -243.003 256.799 -245.995 -13233.7 GPRESSURE: 1727200 449.531 257.782 109.767 340.834 482.345 -94.8485 228.424 -132.052 -1385.58 PRESSAVG: 1727200 679.204 57.7398 32.5697 57.7398 647.003 -163.939 35.2655 -163.228 -1275.34 GPRESSAVG: 1727200 681.243 61.6317 24.9944 55.1018 655.61 -167.522 48.8354 -164.369 -1282.26 ENERGY: 1727200 6400.3333 12263.3439 5006.4824 235.5539 -113510.1830 1092.4167 2.2029 0.0000 34979.2004 -53530.6498 306.4660 -88509.8501 -53344.9012 307.6602 -12228.3773 -151.2331 455060.7776 16.9541 18.1961 LDB: ============= START OF LOAD BALANCING ============== 10736.5 LDB: ============== END OF LOAD BALANCING =============== 10736.5 SMD 1727300 -17.8882 -4.20704 -12.4207 0 -0 182.612 PRESSURE: 1727300 -11903.1 336.985 -82.9896 336.985 -11316.2 -116.182 -87.7242 -120.076 -13666.8 GPRESSURE: 1727300 396.382 263.647 -120.957 259.681 883.247 -47.3975 -156.087 -34.6611 -1565.7 PRESSAVG: 1727300 542.864 111.931 78.4234 111.931 714.244 -121.179 78.2606 -123.432 -1296.3 GPRESSAVG: 1727300 551.828 116.211 82.6152 105.469 717.969 -125.743 80.0697 -119.951 -1302.42 ENERGY: 1727300 6311.5650 12167.9286 4971.0263 247.9189 -113705.6156 1256.2298 3.8481 0.0000 35181.7340 -53565.3648 308.2405 -88747.0987 -53371.9852 307.4300 -12295.3962 -95.3562 454839.4194 -13.0656 -10.8734 LDB: ============= START OF LOAD BALANCING ============== 10738.8 LDB: TIME 10738.8 LOAD: AVG 1.51163 MAX 1.56321 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22766 LDB: TIME 10738.8 LOAD: AVG 1.51163 MAX 1.56321 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22766 LDB: ============== END OF LOAD BALANCING =============== 10738.8 SMD 1727400 -17.7485 -3.25571 -12.4444 0 -0 190.524 PRESSURE: 1727400 -11841.3 298.926 -141.871 298.926 -11265.2 -430.249 -145.239 -432.555 -13308.3 GPRESSURE: 1727400 779.626 342.739 -19.1023 203.509 890.893 -96.1465 -147.026 -188.334 -1317.98 PRESSAVG: 1727400 635.294 157.249 109.347 157.249 765.493 -90.2706 103.384 -93.8748 -1402.52 GPRESSAVG: 1727400 634.753 154.712 106.893 164.505 763.439 -83.6899 87.7034 -97.5003 -1396.47 ENERGY: 1727400 6293.6197 12204.8540 5019.4300 243.7992 -113557.0806 1097.5241 4.2381 0.0000 35144.3023 -53549.3131 307.9125 -88693.6155 -53360.6867 307.9630 -12138.2788 117.5135 454534.7157 -0.5783 0.5755 SMD 1727500 -17.897 -3.48421 -12.5161 0 -0 215.076 PRESSURE: 1727500 -11401.9 -51.2981 -296.836 -51.2981 -11544.3 -302.975 -304.321 -295.907 -13454.8 GPRESSURE: 1727500 1021.97 139.31 -116.437 20.0058 734.548 -290.719 -109.466 -173.333 -1321.92 PRESSAVG: 1727500 589.045 83.0325 132.616 83.0325 674.676 -149.626 128.408 -144.337 -1354.27 GPRESSAVG: 1727500 584.155 88.5906 134.287 77.5258 670.181 -149.372 137.863 -142.864 -1350.87 ENERGY: 1727500 6360.6446 12212.6291 5044.9949 244.8054 -113765.6228 1420.6804 3.7865 0.0000 35015.7642 -53462.3178 306.7863 -88478.0820 -53276.4817 308.2238 -12133.6590 144.8650 453474.4078 -30.1837 -32.1795 SMD 1727600 -18.0631 -3.83234 -12.3312 0 -0 150.49 PRESSURE: 1727600 -12467 301.866 -64.5615 301.866 -12005.5 -12.8062 -61.6459 -9.67004 -14347.8 GPRESSURE: 1727600 176.224 295.327 -2.74924 418.863 297.916 -132.834 79.743 -149.256 -2213.29 PRESSAVG: 1727600 648.704 42.1115 75.1729 42.1115 813.344 -83.787 74.7431 -77.3223 -1391.65 GPRESSAVG: 1727600 653.059 37.051 88.6933 51.3198 815.043 -88.268 69.6682 -76.7665 -1395.23 ENERGY: 1727600 6520.0735 12146.5282 4988.2986 239.3532 -113498.9871 888.5173 2.9377 0.0000 35240.4043 -53472.8743 308.7545 -88713.2786 -53287.3441 308.2631 -12940.0931 -579.7169 454928.2364 23.4672 24.2911 SMD 1727700 -17.6426 -3.72026 -12.2698 0 -0 128.821 PRESSURE: 1727700 -11717.7 -210.305 160.44 -210.305 -11416.6 -169.809 161.842 -177.85 -13818.1 GPRESSURE: 1727700 571.95 42.2639 276.192 115.524 814.684 -199.279 89.2971 -125.76 -1583.12 PRESSAVG: 1727700 717.267 90.4762 -64.1274 90.4762 831.648 -141.338 -63.2266 -143.926 -1489.27 GPRESSAVG: 1727700 714.719 85.5471 -63.2931 95.0864 840.232 -141.402 -61.0171 -146.958 -1491.74 ENERGY: 1727700 6360.3620 12217.8305 4950.4014 259.3880 -113728.3920 1344.6749 1.9436 0.0000 35118.1196 -53475.6721 307.6831 -88593.7916 -53291.4376 308.3429 -12317.4575 -65.4945 454515.9033 19.8824 21.0697 SMD 1727800 -17.6002 -3.24328 -12.0748 0 -0 60.7113 PRESSURE: 1727800 -11337.9 50.5252 -63.8695 50.5252 -11161.2 -253.157 -63.7505 -251.439 -13768.6 GPRESSURE: 1727800 953.527 142.587 24.7232 161.689 904.402 -170.168 118.947 -139.702 -1211.32 PRESSAVG: 1727800 707.91 5.29877 65.4276 5.29877 722.55 -228.412 65.5399 -232.407 -1474.86 GPRESSAVG: 1727800 704.717 13.1277 53.5717 3.79029 712.426 -225.472 56.5774 -232.407 -1465.2 ENERGY: 1727800 6405.1262 12083.2341 4971.9994 249.6337 -113693.0392 1385.7857 1.2659 0.0000 35135.7144 -53460.2798 307.8373 -88595.9942 -53278.5092 307.9009 -12089.2284 215.5372 454597.0497 -14.8006 -16.0201 SMD 1727900 -18.1902 -2.88153 -12.3164 0 -0 144.318 PRESSURE: 1727900 -11664.1 -9.27755 32.4847 -9.27755 -11718.7 -253.554 35.7899 -252.429 -13694.7 GPRESSURE: 1727900 656.402 -21.0978 60.5197 -30.512 384.498 -118.384 40.0999 -187.69 -1369.57 PRESSAVG: 1727900 675.554 56.4556 -99.0351 56.4556 663.046 -110.699 -100.337 -107.529 -1334.76 GPRESSAVG: 1727900 672.389 49.3582 -96.3507 60.5083 670.417 -123.853 -85.3299 -106.73 -1338.7 ENERGY: 1727900 6400.2645 12237.0907 4985.1905 246.2693 -113631.9730 1222.2827 1.3104 0.0000 35097.6108 -53441.9540 307.5034 -88539.5649 -53261.5390 308.1075 -12359.1603 -109.5571 454793.6053 1.2797 1.3685 SMD 1728000 -17.9446 -3.2481 -12.2472 0 -0 119.926 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1728000 -12220.5 208.24 -262.472 208.24 -11797.8 -149.809 -263.931 -135.722 -13897.6 GPRESSURE: 1728000 450.737 111.139 -466.745 -3.90127 533.515 -149.249 -262.928 -212.074 -1649.98 PRESSAVG: 1728000 601.176 130.653 -10.8438 130.653 708.752 -111.058 -7.59263 -100.453 -1197.88 GPRESSAVG: 1728000 606.922 146.77 -9.27458 104.162 705.74 -103.638 -2.65646 -92.3986 -1199.62 TIMING: 1728000 CPU: 10747.3, 0.0229622/step Wall: 10747.3, 0.0229622/step, 35.2789 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1728000 6433.0572 12264.2312 4987.9957 262.5950 -113552.8927 1059.1010 1.8832 0.0000 35080.6217 -53463.4078 307.3546 -88544.0294 -53284.8469 308.3893 -12638.6303 -221.9085 455289.1183 37.3488 37.6799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1728000 WRITING COORDINATES TO DCD FILE AT STEP 1728000 WRITING COORDINATES TO RESTART FILE AT STEP 1728000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1728000 FINISHED WRITING RESTART VELOCITIES SMD 1728100 -17.4922 -3.59566 -12.6724 0 -0 267.27 PRESSURE: 1728100 -12358.2 229.169 145.862 229.169 -11292.3 65.815 139.194 78.34 -12893.8 GPRESSURE: 1728100 526.958 60.7514 32.3481 129.945 802.226 188.196 8.03158 196.001 -797.275 PRESSAVG: 1728100 547.113 160.284 -97.2299 160.284 654.977 -85.1873 -100.249 -69.4853 -1264.54 GPRESSAVG: 1728100 545.715 147.956 -106.089 182.334 652.396 -90.2614 -109.572 -74.2726 -1263.23 ENERGY: 1728100 6264.3075 12222.1378 4987.0215 246.3121 -113487.9284 1183.4302 2.0099 0.0000 35143.3229 -53439.3866 307.9039 -88582.7095 -53252.4175 307.5887 -12181.4387 177.3030 455284.8071 -20.8178 -21.7069 SMD 1728200 -17.944 -3.77676 -12.4715 0 -0 197.162 PRESSURE: 1728200 -11728.2 30.2379 -207.125 30.2379 -11480.7 -448.807 -217.161 -435.45 -12996.4 GPRESSURE: 1728200 1032.26 183.192 -119.08 176.553 492.942 -268.177 -13.8308 3.31565 -1076.44 PRESSAVG: 1728200 516.611 162.9 -128.149 162.9 707.613 -170.425 -136.668 -158.867 -1250.76 GPRESSAVG: 1728200 516.645 166.717 -124.811 157.783 716.006 -169.097 -130.144 -154.036 -1261.38 ENERGY: 1728200 6382.1378 12227.4474 5055.7162 236.9726 -113674.5801 1341.8535 2.5005 0.0000 35063.2343 -53364.7177 307.2023 -88427.9520 -53181.4128 308.4853 -12068.4381 149.5884 455943.8545 -8.8454 -9.5773 SMD 1728300 -18.1681 -3.60487 -12.2812 0 -0 130.679 PRESSURE: 1728300 -11669.3 -11.6765 -423.214 -11.6765 -10947 -164.831 -433.72 -150.683 -12821.4 GPRESSURE: 1728300 780.835 38.2829 -203.229 123.181 1191.6 10.7703 -228.939 212.443 -990.23 PRESSAVG: 1728300 531.158 59.05 -89.7733 59.05 820.706 -144.541 -100.538 -129.67 -1330.07 GPRESSAVG: 1728300 528.979 46.8922 -76.0147 70.4183 817.708 -135.41 -98.5848 -141.2 -1329.86 ENERGY: 1728300 6353.0400 12224.7165 5034.4032 238.0955 -113861.7818 1437.4812 4.2907 0.0000 35302.6861 -53267.0685 309.3002 -88569.7546 -53077.0163 308.3199 -11812.5936 327.4026 455710.4062 7.2650 5.6084 SMD 1728400 -18.1261 -3.28307 -12.4941 0 -0 204.286 PRESSURE: 1728400 -11657.5 -142.968 -329.863 -142.968 -11372.6 -254.623 -343.991 -235.35 -13802.3 GPRESSURE: 1728400 496.435 -87.1107 -250.663 -75.7476 696.985 -77.0683 -75.0747 60.1408 -1778.02 PRESSAVG: 1728400 551.436 -3.86673 -83.8879 -3.86673 720.284 -113.98 -99.2815 -95.0814 -1275.95 GPRESSAVG: 1728400 553.052 -0.21505 -93.5603 -16.5042 718.491 -118.25 -106.708 -94.4432 -1274.26 ENERGY: 1728400 6383.9964 12255.1974 5067.1569 263.4868 -113628.7167 1316.5017 3.9808 0.0000 35092.6947 -53245.7019 307.4604 -88338.3967 -53056.4422 308.7364 -12277.4592 -194.8660 456426.1167 -1.4106 -0.9061 SMD 1728500 -18.3648 -3.63778 -12.5838 0 -0 235.117 PRESSURE: 1728500 -11314.2 -148.784 -440.065 -148.784 -10834.3 -380.914 -455.433 -369.136 -13159.4 GPRESSURE: 1728500 829.673 -206.59 -16.5244 89.3681 1116.05 -325.689 -277.549 -393.371 -969.364 PRESSAVG: 1728500 674.224 32.5614 -61.9083 32.5614 763.827 -134.898 -76.2687 -118.399 -1350.42 GPRESSAVG: 1728500 677.848 38.2962 -57.8806 31.6066 759.255 -141.703 -81.7375 -110.949 -1341.57 ENERGY: 1728500 6425.2259 12402.2626 4993.7095 252.5313 -113772.3709 1451.5536 2.0876 0.0000 35022.5887 -53222.4116 306.8461 -88245.0004 -53036.1568 309.2418 -11769.2884 325.4543 455639.2351 29.2109 31.8449 SMD 1728600 -18.4038 -4.093 -12.7681 0 -0 298.785 PRESSURE: 1728600 -11430.4 -492.586 -122.335 -492.586 -11251.7 -383.032 -136.188 -372.037 -13284.6 GPRESSURE: 1728600 767.659 48.9178 -198.863 -14.4061 1116.45 -110.468 -155.153 -162.468 -1181.22 PRESSAVG: 1728600 608.261 -21.1051 -55.1718 -21.1051 734.497 -167.545 -70.9596 -158.306 -1452.59 GPRESSAVG: 1728600 607.974 -16.9187 -62.9478 -10.5387 739.766 -160.006 -73.9316 -156.43 -1456.56 ENERGY: 1728600 6347.6904 12236.7998 5028.0480 239.4148 -113715.6802 1387.2358 1.6001 0.0000 35168.1122 -53306.7790 308.1211 -88474.8912 -53121.9865 308.7738 -11988.8933 234.2961 455157.4754 -36.6122 -36.2723 SMD 1728700 -17.7256 -4.09039 -12.8743 0 -0 335.337 PRESSURE: 1728700 -11407.3 -143.338 28.9962 -143.338 -11389.1 -161.996 18.5761 -150.014 -13301.9 GPRESSURE: 1728700 857.336 32.4481 -104.446 -146.021 1029.67 67.6145 -40.6054 -86.1475 -1174.48 PRESSAVG: 1728700 733.489 -5.26128 -101.747 -5.26128 780.104 -127.738 -114.623 -118.702 -1473.46 GPRESSAVG: 1728700 724.895 -13.046 -103.43 -5.65683 774.571 -126.57 -99.6693 -127.405 -1467.67 ENERGY: 1728700 6409.6453 12280.6511 5053.7482 248.8201 -113533.1580 1192.3615 0.7305 0.0000 35209.3924 -53137.8088 308.4828 -88347.2012 -52953.1493 308.7342 -12032.7732 237.5079 454122.8662 13.3773 10.5987 SMD 1728800 -17.3607 -3.92261 -12.4723 0 -0 195.348 PRESSURE: 1728800 -11336.6 375.558 187.787 375.558 -11104.7 -159.036 182.052 -152.055 -13690.4 GPRESSURE: 1728800 577.326 199.501 103.581 444.424 944.23 -147.084 82.0928 -42.2022 -1646 PRESSAVG: 1728800 668.342 116.354 -16.7964 116.354 829.465 -150.188 -25.1643 -141.546 -1425.14 GPRESSAVG: 1728800 671.049 116.893 -12.3607 99.372 837.07 -150.024 -28.8814 -134.526 -1432.86 ENERGY: 1728800 6327.6643 12364.8251 5041.6458 258.1965 -113388.0243 1090.6654 0.8955 0.0000 35158.8072 -53145.3245 308.0396 -88304.1318 -52953.0436 309.3579 -12043.8709 -41.4814 455510.3466 24.2225 25.0872 SMD 1728900 -17.6868 -4.13096 -12.2925 0 -0 132.518 PRESSURE: 1728900 -10819.6 91.7435 -232.257 91.7435 -11359.8 -28.2678 -237.622 -19.4519 -13154 GPRESSURE: 1728900 1127.62 130.852 -55.0557 135.771 1058.49 -60.4497 -157.088 180.391 -1103.28 PRESSAVG: 1728900 703.181 72.5835 41.1889 72.5835 776.312 -23.8053 39.0628 -15.4447 -1483.22 GPRESSAVG: 1728900 709.303 69.9482 35.7977 81.0658 772.611 -22.7453 30.4637 -18.6038 -1485.14 ENERGY: 1728900 6331.4618 12214.6626 4996.9505 264.6140 -113677.0404 1537.0569 2.0560 0.0000 35193.4153 -53136.8232 308.3428 -88330.2385 -52950.2546 308.8036 -11777.7978 360.9409 455334.7374 -1.2436 -1.0753 SMD 1729000 -17.6168 -4.11655 -12.6967 0 -0 272.608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1729000 -11540.2 133.256 35.2576 133.256 -11936.7 -354.183 29.6121 -347.478 -13719.2 GPRESSURE: 1729000 469.434 65.5216 101.454 72.8835 430.726 -193.608 16.6897 -382.582 -1591.46 PRESSAVG: 1729000 735.412 -3.06637 3.75901 -3.06637 712.421 -83.2161 -0.0835562 -75.9647 -1445.6 GPRESSAVG: 1729000 732.504 14.6386 7.16228 -14.7607 715.695 -90.253 9.55952 -68.8443 -1435.57 TIMING: 1729000 CPU: 10770.2, 0.0229225/step Wall: 10770.2, 0.0229225/step, 35.2116 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1729000 6397.4565 12220.6394 5029.7007 262.1290 -113473.6484 1167.1851 1.1446 0.0000 35187.2945 -53208.0988 308.2892 -88395.3932 -53013.7277 308.5816 -12398.7053 -230.4335 456770.7763 0.7444 4.2100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1729000 WRITING COORDINATES TO DCD FILE AT STEP 1729000 WRITING COORDINATES TO RESTART FILE AT STEP 1729000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1729000 FINISHED WRITING RESTART VELOCITIES SMD 1729100 -17.2883 -4.01468 -12.9461 0 -0 358.892 PRESSURE: 1729100 -11414.8 340.414 -153.773 340.414 -11247.2 -370.29 -164.325 -377.075 -13397.9 GPRESSURE: 1729100 792.995 113.022 10.3142 143.708 952.361 -308.542 -230.103 -189.993 -1306.98 PRESSAVG: 1729100 662.461 146.457 19.6543 146.457 672.726 -190.794 9.37703 -191.098 -1383.32 GPRESSAVG: 1729100 663.253 133.818 27.4223 147.718 662.696 -187.166 2.1429 -186.569 -1392.94 ENERGY: 1729100 6338.4333 12263.9310 5016.8824 248.4864 -113416.6908 1221.9515 2.9971 0.0000 35202.2548 -53121.7543 308.4203 -88324.0091 -52939.1949 308.2180 -12019.9601 146.1246 456395.6898 -16.0441 -22.3297 SMD 1729200 -17.6412 -3.80676 -12.4855 0 -0 198.524 PRESSURE: 1729200 -11170 364.202 256.843 364.202 -11614.5 -561.066 252.315 -564.039 -13623.7 GPRESSURE: 1729200 1267.98 71.1061 129.06 176.61 740.445 -400.233 112.035 -160.314 -1123.62 PRESSAVG: 1729200 759.294 83.6582 -31.0156 83.6582 635.387 -190.167 -35.2487 -197.049 -1408.01 GPRESSAVG: 1729200 760.326 79.477 -42.6695 92.9067 635.203 -179.6 -40.1352 -208.76 -1401.47 ENERGY: 1729200 6449.4957 12246.8489 5001.7434 251.8834 -113619.5706 1428.1097 3.6380 0.0000 35074.5002 -53163.3513 307.3010 -88237.8515 -52978.1559 309.3410 -12136.0593 294.9374 455445.2699 -4.4433 -1.9799 SMD 1729300 -18.036 -3.72176 -12.2643 0 -0 121.333 PRESSURE: 1729300 -11687.5 227.308 214.737 227.308 -11305.2 -51.3789 212.56 -48.7916 -13854.7 GPRESSURE: 1729300 552.741 69.8051 200.823 118.816 736.607 -73.8382 81.8443 110.168 -1636.48 PRESSAVG: 1729300 689.541 87.7453 -29.1494 87.7453 677.231 -276.998 -30.8387 -278.075 -1364.86 GPRESSAVG: 1729300 689.501 83.6509 -23.8995 81.8879 679.869 -285.232 -28.7975 -276.538 -1367.69 ENERGY: 1729300 6424.4362 12299.7358 5004.5716 250.2006 -113145.8469 990.4776 2.4465 0.0000 35106.4381 -53067.5406 307.5808 -88173.9787 -52887.6424 308.8045 -12282.4689 -115.7106 456620.6304 0.6385 0.5611 SMD 1729400 -17.6357 -3.77072 -11.9933 0 -0 26.8598 PRESSURE: 1729400 -11430 267.642 -189.276 267.642 -11268.1 -225.822 -190.485 -224.737 -13626.6 GPRESSURE: 1729400 764.606 147.432 -21.0608 47.3047 513.825 105.122 -147.08 8.71327 -1383.77 PRESSAVG: 1729400 656.907 61.3321 19.9194 61.3321 716.413 -173.837 20.5472 -170.919 -1305.86 GPRESSAVG: 1729400 649.936 77.4536 13.2564 57.9788 722.345 -175.44 21.9892 -176.546 -1299.08 ENERGY: 1729400 6413.5288 12254.6024 4980.4515 251.9778 -113282.0500 1174.2848 2.4038 0.0000 35172.5147 -53032.2862 308.1597 -88204.8009 -52851.6386 308.6355 -12108.2517 -35.1127 456595.4090 22.4857 24.4005 SMD 1729500 -17.1759 -4.01784 -11.7136 0 0 -70.6613 PRESSURE: 1729500 -11443.7 162.241 187.432 162.241 -11528 -280.231 180.318 -297.381 -13588.2 GPRESSURE: 1729500 518.643 -95.6042 289.659 -32.5097 364.059 -137.027 206.355 -127.765 -1398.44 PRESSAVG: 1729500 699.989 3.8472 48.2866 3.8472 564.495 -184.529 45.6364 -190.319 -1318.8 GPRESSAVG: 1729500 699.056 -2.28366 53.0892 17.8602 566.757 -187.2 44.0451 -188.104 -1324.17 ENERGY: 1729500 6377.7576 12380.2691 5006.7438 243.8808 -113186.9339 1016.5793 2.0463 0.0000 35066.4534 -53093.2035 307.2305 -88159.6569 -52910.3702 308.9669 -12186.6356 -171.9132 456697.0394 -18.1042 -19.4524 SMD 1729600 -17.3792 -4.33698 -11.8438 0 0 -25.7614 PRESSURE: 1729600 -11460.2 180.318 -406.29 180.318 -11643.9 60.4695 -408.398 48.9786 -13792.2 GPRESSURE: 1729600 621.647 161.317 -146.5 11.5919 543.794 159.834 -319.36 -4.24193 -1295.52 PRESSAVG: 1729600 749.312 162.677 46.1577 162.677 521.724 31.8598 40.6017 19.434 -1211.25 GPRESSAVG: 1729600 754.358 154.945 39.4733 155.295 517.174 32.5898 43.8596 24.4901 -1213.23 ENERGY: 1729600 6389.7618 12340.0480 4955.9953 236.4034 -113411.9126 1272.8403 2.0338 0.0000 35069.7322 -53145.0978 307.2592 -88214.8300 -52960.7012 308.5883 -12298.7793 -43.3605 457328.1127 19.9274 19.4328 SMD 1729700 -18.1411 -4.2275 -12.1485 0 -0 79.7353 PRESSURE: 1729700 -11527.5 143.564 -194.739 143.564 -12101.3 -1.24247 -190.073 6.99135 -13896.8 GPRESSURE: 1729700 778.667 47.6811 86.9536 71.2709 402.082 -127.511 -102.947 -50.1639 -1467.56 PRESSAVG: 1729700 771.803 86.1791 -24.7302 86.1791 575.354 -31.4054 -24.1968 -31.9109 -1375.94 GPRESSAVG: 1729700 774.63 84.4008 -10.4387 101.497 576.587 -36.7664 -29.7533 -41.8158 -1375.14 ENERGY: 1729700 6397.4015 12302.8632 5041.4867 248.5163 -113445.4166 1179.4641 2.5061 0.0000 35130.1765 -53143.0022 307.7888 -88273.1787 -52960.4599 309.0632 -12508.5439 -95.6048 457512.6088 -9.5951 -7.9757 SMD 1729800 -18.263 -3.89963 -12.3247 0 -0 140.598 PRESSURE: 1729800 -11688 -142.662 -10.1736 -142.662 -11335.9 -217.741 -1.74637 -210.838 -13371.8 GPRESSURE: 1729800 588.798 -25.9347 116.67 -279.466 792.526 -272.088 -83.0333 -134.927 -1296.84 PRESSAVG: 1729800 753.682 -4.69028 -38.5194 -4.69028 643.344 -53.6629 -29.5332 -45.9786 -1301.39 GPRESSAVG: 1729800 749.118 -3.04622 -48.2568 -17.479 642.275 -49.7746 -27.9457 -33.0955 -1305.86 ENERGY: 1729800 6422.0791 12234.4638 5044.1774 247.4982 -113550.3627 1273.6649 3.7947 0.0000 35118.0852 -53206.5993 307.6828 -88324.6845 -53018.9235 308.4546 -12131.8738 28.1629 455589.7313 31.8780 28.5119 SMD 1729900 -17.9212 -4.15249 -12.6609 0 -0 257.049 PRESSURE: 1729900 -12023.4 -95.2981 -12.1201 -95.2981 -11814.8 -199.199 -16.8556 -190.997 -13262.1 GPRESSURE: 1729900 174.109 -184.183 34.2623 -152.025 166.164 -172.685 86.1171 -330.465 -1383.51 PRESSAVG: 1729900 745.317 70.8156 -57.6687 70.8156 667.146 4.76859 -58.0812 13.2743 -1414.03 GPRESSAVG: 1729900 741.192 88.0281 -58.022 72.3139 659.352 11.4636 -59.0125 -4.8047 -1415.37 ENERGY: 1729900 6324.4009 12283.2462 4922.1433 248.8423 -113124.9078 908.2020 2.2043 0.0000 35218.4635 -53217.4054 308.5623 -88435.8689 -53021.3568 308.4333 -12366.7398 -347.7468 457324.4268 -0.5212 -4.9419 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1730000 -17.5339 -4.1926 -12.4197 0 -0 172.882 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1730000 -11130.6 -13.0423 61.9406 -13.0423 -11605.4 -169.314 55.6369 -157.816 -13321.2 GPRESSURE: 1730000 815.822 -62.8882 14.9544 -43.3718 721.829 -299.768 167.534 -193.903 -1328.97 PRESSAVG: 1730000 691.623 8.2038 -34.1671 8.2038 621.287 -13.0321 -40.5058 -8.52269 -1302.26 GPRESSAVG: 1730000 693.024 -1.80161 -32.6965 6.40063 631.267 -29.8474 -43.0227 9.99896 -1297.96 TIMING: 1730000 CPU: 10793.1, 0.0229307/step Wall: 10793.1, 0.0229307/step, 35.2177 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730000 6345.4817 12260.8835 4986.6979 249.1271 -113488.5681 1230.5480 1.3641 0.0000 35139.4755 -53274.9902 307.8702 -88414.4658 -53087.2060 307.7196 -12019.0295 69.5617 457050.0948 3.5501 8.7760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1730000 WRITING COORDINATES TO DCD FILE AT STEP 1730000 WRITING COORDINATES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART VELOCITIES SMD 1730100 -17.3653 -4.22997 -11.8485 0 0 -25.8951 PRESSURE: 1730100 -11042.2 -130.06 -535.848 -130.06 -11622.9 127.135 -529.568 140.455 -13158.5 GPRESSURE: 1730100 711.369 -59.2338 -267.688 -69.7765 507.58 -20.3437 -351.915 -14.5734 -1237.43 PRESSAVG: 1730100 640.344 111.218 -51.6334 111.218 660.846 -9.09692 -51.4799 0.851444 -1310.52 GPRESSAVG: 1730100 637.235 123.074 -51.004 108.454 664.767 3.98774 -43.9246 -10.8159 -1300.86 ENERGY: 1730100 6395.1119 12215.9824 4968.7710 247.4889 -113614.9607 1234.2339 2.5612 0.0000 35187.9474 -53362.8640 308.2949 -88550.8114 -53182.6845 307.9399 -11941.2099 -6.1596 456711.5711 -3.1117 0.3801 SMD 1730200 -17.7092 -3.65091 -12.1568 0 -0 80.8614 PRESSURE: 1730200 -11425.5 153.35 -361.505 153.35 -11713.7 80.5452 -364.165 92.138 -13479.9 GPRESSURE: 1730200 781.997 203.78 -176.205 52.4373 885.122 145.827 -146.451 -52.4329 -1418.92 PRESSAVG: 1730200 669.868 67.6518 -63.9957 67.6518 491.497 7.88659 -61.9107 21.457 -1199.9 GPRESSAVG: 1730200 671.441 62.8239 -63.5806 72.4696 491.151 6.27122 -68.666 19.1425 -1208.18 ENERGY: 1730200 6252.0358 12237.6968 4969.5311 236.9902 -113575.0373 1403.0382 1.9267 0.0000 35073.9823 -53399.8362 307.2964 -88473.8185 -53211.0450 307.9853 -12206.3493 82.7333 456304.3109 -12.8462 -15.1952 SMD 1730300 -17.958 -3.71909 -12.2445 0 -0 111.009 PRESSURE: 1730300 -11242.5 -230.953 -440.561 -230.953 -11833.1 -13.9433 -435.962 -5.21593 -13727.4 GPRESSURE: 1730300 1000.2 -93.5965 -154.683 -176.878 427.83 135.832 -144.479 72.898 -1679.54 PRESSAVG: 1730300 624.05 -35.779 -48.7924 -35.779 654.993 62.9223 -47.9305 72.7905 -1284.34 GPRESSAVG: 1730300 641.328 -39.3706 -51.8399 -26.5049 647.436 70.764 -40.6187 71.861 -1289.31 ENERGY: 1730300 6379.2790 12314.4510 5014.8001 242.0752 -113551.0478 1219.8834 1.4653 0.0000 35061.1354 -53317.9583 307.1839 -88379.0937 -53135.4205 308.4854 -12267.6603 -83.8390 456509.2804 -1.7643 -0.1825 SMD 1730400 -17.9786 -4.07517 -12.4345 0 -0 176.652 PRESSURE: 1730400 -11734.7 173.154 144.662 173.154 -11743.2 -234.616 152.846 -225.843 -13182.9 GPRESSURE: 1730400 585.872 272.829 201.307 179.238 434.154 -192.454 231.958 10.0239 -1380.63 PRESSAVG: 1730400 714.954 123.917 -12.185 123.917 673.857 129.902 -7.14932 141.07 -1318.03 GPRESSAVG: 1730400 707.842 119.815 -23.8041 118.095 666.635 126.352 -13.8235 145.79 -1317.35 ENERGY: 1730400 6387.5165 12203.6617 5028.8254 251.6048 -113508.6448 1246.5670 3.7032 0.0000 35058.3468 -53328.4194 307.1594 -88386.7663 -53143.5400 308.1046 -12220.2803 -120.2019 456020.7652 23.5952 19.0439 SMD 1730500 -17.7346 -3.65136 -12.1043 0 -0 61.597 PRESSURE: 1730500 -11279.9 183.976 -378.063 183.976 -11575.1 -228.479 -371.856 -217.812 -13167.3 GPRESSURE: 1730500 1083.71 172.827 -320.445 275.831 832.33 -274.275 -125.771 -68.217 -1135 PRESSAVG: 1730500 663.439 84.3797 -17.7662 84.3797 609.477 26.8705 -10.6548 37.6961 -1207.02 GPRESSAVG: 1730500 657.002 97.3837 -4.3327 83.7019 613.552 16.5531 -10.4916 46.1415 -1203.45 ENERGY: 1730500 6305.0249 12227.9669 4982.0151 265.1715 -113444.3294 1180.8636 3.8362 0.0000 35164.1223 -53315.3290 308.0862 -88479.4512 -53133.3471 308.6122 -12007.4527 260.3452 455801.1588 21.9664 22.3688 SMD 1730600 -17.4082 -4.0314 -11.5848 0 0 -119.227 PRESSURE: 1730600 -11144 193.631 -296.598 193.631 -11335.1 86.3482 -284.34 96.3034 -12497.2 GPRESSURE: 1730600 993.43 -44.1681 -247.449 66.7461 1012.69 55.048 -67.1947 56.1576 -405.118 PRESSAVG: 1730600 573.836 77.1228 35.4018 77.1228 589.985 67.3706 45.0781 77.4934 -1213.17 GPRESSAVG: 1730600 563.145 63.847 36.1939 76.1604 598.232 67.4839 52.9238 68.38 -1205.43 ENERGY: 1730600 6294.6903 12231.5703 5001.7430 238.8032 -114016.0257 1577.8324 3.9561 0.0000 35406.9007 -53260.5297 310.2132 -88667.4305 -53076.3931 309.7715 -11658.7574 533.6667 454633.8275 -16.4516 -14.6836 SMD 1730700 -17.2323 -4.50264 -11.5117 0 0 -144.97 PRESSURE: 1730700 -11149.1 -80.5615 -97.8165 -80.5615 -11471.4 -15.3108 -78.3624 -1.34614 -13448.4 GPRESSURE: 1730700 702.564 -129.699 78.0356 -137.524 358.14 -34.7541 286.695 -155.811 -1412.84 PRESSAVG: 1730700 758.819 -23.8179 10.6611 -23.8179 409.806 2.39891 28.0724 13.7063 -1125.26 GPRESSAVG: 1730700 760.827 -23.219 -2.27696 -32.3553 406.114 7.68305 29.5844 5.85226 -1130.85 ENERGY: 1730700 6329.2829 12198.2889 4951.7469 259.5988 -113438.0025 1173.4024 4.2612 0.0000 35276.4560 -53244.9653 309.0704 -88521.4213 -53064.1186 309.3088 -12022.9574 -117.3796 456596.6431 14.4538 12.0302 SMD 1730800 -17.0454 -4.87089 -11.5082 0 0 -146.532 PRESSURE: 1730800 -11201.1 -399.139 329.665 -399.139 -11794.2 32.4805 344.281 34.5031 -12947.6 GPRESSURE: 1730800 804.3 -276.182 262.44 -133.561 353.324 -135.99 124.675 67.9228 -866.643 PRESSAVG: 1730800 655.481 27.1277 -22.7713 27.1277 510.558 -57.2733 -6.97541 -47.6436 -1148.23 GPRESSAVG: 1730800 674.568 36.256 -17.4588 33.3961 513.163 -59.8493 -14.0611 -53.4839 -1154.55 ENERGY: 1730800 6265.1599 12246.3443 5032.6816 251.2072 -113284.5862 981.3898 2.0524 0.0000 35244.7085 -53261.0424 308.7922 -88505.7509 -53074.6238 308.5451 -11980.9567 96.9939 455487.9857 5.9379 11.0615 SMD 1730900 -17.0433 -4.60616 -11.492 0 0 -152.491 PRESSURE: 1730900 -11611.2 -288.497 414.632 -288.497 -11927.1 -20.3128 433.727 -19.9146 -13398.4 GPRESSURE: 1730900 628.933 -123.698 338.126 -197.99 699.498 53.97 327.963 -78.4772 -1298.6 PRESSAVG: 1730900 662.365 -39.9807 43.0478 -39.9807 573.022 -54.5974 61.3908 -58.1782 -1258.66 GPRESSAVG: 1730900 647.305 -53.0761 53.2088 -28.5136 581.477 -57.6544 65.4289 -54.1512 -1251.95 ENERGY: 1730900 6393.4309 12159.5658 5097.7881 248.8522 -113625.4627 1153.8123 1.6861 0.0000 35364.3976 -53205.9297 309.8409 -88570.3273 -53017.5357 309.6747 -12312.2520 9.9423 455431.1238 -7.7569 -7.7243 SMD 1731000 -17.1495 -4.08097 -11.7689 0 0 -56.6644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1731000 -11899.7 -404.475 315.113 -404.475 -11886.9 -105.621 327.414 -98.1564 -13715.9 GPRESSURE: 1731000 434.388 -385.197 317.127 -390.618 349.434 -49.8003 312.331 -224.132 -1686.44 PRESSAVG: 1731000 602.326 -15.057 43.0074 -15.057 677.754 -38.9028 56.8232 -36.64 -1161.51 GPRESSAVG: 1731000 606.752 -5.89939 43.9975 -25.6066 668.26 -42.9532 61.4989 -30.9738 -1172.96 TIMING: 1731000 CPU: 10816.1, 0.0229696/step Wall: 10816.1, 0.0229696/step, 35.2712 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1731000 6417.1505 12182.4045 5053.2208 247.3793 -113477.8864 1135.0299 1.3553 0.0000 35109.4490 -53331.8972 307.6072 -88441.3462 -53147.6344 309.3434 -12500.8302 -300.8716 456393.0052 39.5221 34.0170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1731000 WRITING COORDINATES TO DCD FILE AT STEP 1731000 WRITING COORDINATES TO RESTART FILE AT STEP 1731000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1731000 FINISHED WRITING RESTART VELOCITIES SMD 1731100 -17.9111 -3.39067 -12.0339 0 -0 35.0556 PRESSURE: 1731100 -11243.4 153.754 184.883 153.754 -11370.5 -14.7884 196.085 -5.75465 -13463.9 GPRESSURE: 1731100 1011.52 202.156 56.4713 115.654 634.416 -53.9961 180.784 -110.158 -1447.48 PRESSAVG: 1731100 738.319 57.7246 80.266 57.7246 572.607 -135.292 90.8514 -123.039 -1331.19 GPRESSAVG: 1731100 734.644 49.598 72.0585 67.1775 567.553 -117.629 93.1938 -129.063 -1323.68 ENERGY: 1731100 6313.4295 12170.8908 5029.5540 230.4898 -113576.1546 1322.2009 1.5362 0.0000 35178.4316 -53329.6217 308.2115 -88508.0533 -53144.4455 308.3429 -12025.9454 66.1528 455953.7412 -6.7540 -7.1613 SMD 1731200 -18.21 -3.34591 -12.5476 0 -0 213.152 PRESSURE: 1731200 -11435.2 -330.225 432.9 -330.225 -11234.7 -121.958 441.255 -100.221 -13404 GPRESSURE: 1731200 590.418 -175.962 304.616 -48.3611 691.22 -167.905 279.158 -120.682 -1403.77 PRESSAVG: 1731200 722.594 8.33351 139.002 8.33351 568.69 -15.5461 149.231 0.993334 -1261.03 GPRESSAVG: 1731200 713.865 14.3245 140.736 7.37297 576.665 -25.4914 142.228 5.86817 -1260.54 ENERGY: 1731200 6320.3596 12205.8587 5036.7236 229.6201 -113391.6487 1020.3104 3.0224 0.0000 35311.9922 -53263.7617 309.3817 -88575.7539 -53074.7144 308.7828 -12024.6265 -40.7099 455912.7125 10.0844 9.9951 LDB: ============= START OF LOAD BALANCING ============== 10828.3 LDB: ============== END OF LOAD BALANCING =============== 10828.3 SMD 1731300 -18.3678 -4.14416 -12.4499 0 -0 178.879 PRESSURE: 1731300 -11025.3 58.0221 258.945 58.0221 -11260.7 -89.8355 268.881 -70.1887 -12994.4 GPRESSURE: 1731300 930.906 122.126 170.139 213.961 672.067 -127.302 81.7335 -13.1484 -1061.49 PRESSAVG: 1731300 654.94 -7.04937 24.3592 -7.04937 723.665 -128.644 34.3495 -107.817 -1370.32 GPRESSAVG: 1731300 675.566 3.34832 19.4006 -16.5923 715.292 -138.392 29.6202 -110.232 -1365.68 ENERGY: 1731300 6324.0388 12249.8831 4993.6223 236.9002 -113445.0591 1210.1546 3.0836 0.0000 35251.0640 -53176.3126 308.8479 -88427.3766 -52989.7797 309.1020 -11760.1434 180.4941 454757.7177 2.7615 8.3930 LDB: ============= START OF LOAD BALANCING ============== 10830.6 LDB: TIME 10830.6 LOAD: AVG 1.50046 MAX 1.54044 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2172 LDB: TIME 10830.6 LOAD: AVG 1.50046 MAX 1.54044 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2172 LDB: ============== END OF LOAD BALANCING =============== 10830.6 SMD 1731400 -18.294 -4.07084 -12.8419 0 -0 314.703 PRESSURE: 1731400 -12120.3 -65.5463 -182.53 -65.5463 -11573.5 -87.0066 -178.226 -64.746 -13349.8 GPRESSURE: 1731400 274.307 116.604 -51.4959 37.4672 442.894 111.121 70.054 96.0351 -1200.21 PRESSAVG: 1731400 702.788 1.55792 54.854 1.55792 559.626 -158.983 61.8792 -137.037 -1347.72 GPRESSAVG: 1731400 699.928 -16.3995 59.8214 5.60109 572.317 -146.652 71.1259 -132.718 -1351.16 ENERGY: 1731400 6389.2478 12146.2392 5092.8179 238.9520 -113187.6680 935.9188 2.4135 0.0000 35239.8189 -53142.2600 308.7494 -88382.0789 -52951.8606 309.0401 -12347.8378 -161.0037 455886.4511 -28.4345 -26.3054 SMD 1731500 -18.1349 -3.4328 -12.615 0 -0 235.549 PRESSURE: 1731500 -11230.1 -14.8236 -66.8812 -14.8236 -11317.1 -645.637 -67.8271 -626.762 -13220.2 GPRESSURE: 1731500 1073.17 -36.9125 -13.1932 -42.8617 916.131 -226.864 151.201 -63.6012 -1064.19 PRESSAVG: 1731500 839.486 65.3438 -40.989 65.3438 509.151 -103.277 -40.3117 -81.6271 -1261.51 GPRESSAVG: 1731500 845.02 66.5433 -48.2023 62.0685 507.5 -109.238 -37.8922 -65.7322 -1263.87 ENERGY: 1731500 6277.9020 12400.4936 5052.7546 247.8076 -113696.9977 1366.1930 1.2776 0.0000 35212.9688 -53137.6006 308.5141 -88350.5694 -52945.3062 308.3201 -11922.4853 308.3718 454830.6855 29.0437 29.5488 SMD 1731600 -18.1158 -4.00279 -12.4941 0 -0 193.196 PRESSURE: 1731600 -11696.5 -127.867 22.9033 -127.867 -12240.5 -408.832 26.699 -391.142 -13420 GPRESSURE: 1731600 451.547 11.7899 -32.7804 -63.2753 204.98 -95.5301 -2.79004 -210.129 -1254.39 PRESSAVG: 1731600 790.525 3.82106 19.4352 3.82106 534.355 -83.8114 20.0488 -66.4231 -1373.13 GPRESSAVG: 1731600 786.516 2.94284 24.6952 9.30144 527.945 -75.4856 5.60186 -80.5023 -1372.31 ENERGY: 1731600 6378.2357 12259.9473 5066.0199 252.0440 -113582.5768 1277.2102 2.2708 0.0000 35225.5810 -53121.2679 308.6246 -88346.8490 -52936.4552 309.3030 -12452.3169 -199.2882 456221.8378 -16.0835 -19.2815 SMD 1731700 -17.5206 -3.98134 -12.0178 0 -0 27.387 PRESSURE: 1731700 -11610.1 47.358 -42.2039 47.358 -11800.7 -446.703 -33.7207 -439.452 -13509.8 GPRESSURE: 1731700 873.068 100.359 77.3327 85.8739 655.325 -9.98414 14.3543 -158.373 -1338.87 PRESSAVG: 1731700 785.991 78.001 -22.6291 78.001 511.93 -56.8839 -19.2334 -43.6621 -1294.11 GPRESSAVG: 1731700 777.79 88.0559 -15.019 76.4294 520.71 -59.9742 -13.9901 -49.4807 -1297.08 ENERGY: 1731700 6372.5230 12228.9106 5024.6711 219.4638 -113640.6150 1466.7448 2.4460 0.0000 35313.0753 -53012.7805 309.3912 -88325.8558 -52830.3595 308.9944 -12306.8712 63.1747 456289.5136 1.2700 0.4733 SMD 1731800 -17.4579 -4.4668 -11.8017 0 0 -48.0296 PRESSURE: 1731800 -11141.4 -84.4058 9.26428 -84.4058 -11788.8 -259.054 20.5357 -241.25 -13491.2 GPRESSURE: 1731800 1220.84 -17.7041 105.005 -86.5729 539.829 -261.545 100.034 -46.0722 -1305.62 PRESSAVG: 1731800 778.397 27.4263 105.332 27.4263 524.606 -154.584 115.556 -142.915 -1309.61 GPRESSAVG: 1731800 777.335 24.8322 101.065 28.0386 519.486 -144.67 122.349 -145.862 -1302.39 ENERGY: 1731800 6405.6756 12392.8068 4996.4314 255.2943 -113695.3966 1380.9556 2.1323 0.0000 35229.6221 -53032.4785 308.6600 -88262.1006 -52852.7470 309.7333 -12140.4620 151.6823 456110.3247 -2.2012 -1.8560 SMD 1731900 -17.6931 -4.24236 -11.8713 0 0 -24.2175 PRESSURE: 1731900 -11915.7 -70.2866 -9.27309 -70.2866 -12011.3 -260.123 -6.14838 -240.053 -14010.9 GPRESSURE: 1731900 340.954 -172.9 -12.0239 -234.261 333.253 -168.279 192.772 -46.2198 -1480.42 PRESSAVG: 1731900 746.146 40.3094 91.32 40.3094 586.34 -50.7061 97.046 -32.5625 -1318 GPRESSAVG: 1731900 748.874 33.7407 86.5153 28.2425 583.306 -52.7269 92.3905 -21.9922 -1322.66 ENERGY: 1731900 6453.2336 12233.4198 5025.9767 239.7044 -113491.7927 1135.5721 1.5905 0.0000 35403.2023 -52999.0931 310.1808 -88402.2954 -52811.0729 309.8543 -12645.9746 -268.7373 456027.6327 4.8294 3.1736 SMD 1732000 -17.342 -3.93139 -11.8526 0 0 -31.0588 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1732000 -11447 320.729 104.311 320.729 -11937.7 -217.046 113.971 -202.485 -13308.7 GPRESSURE: 1732000 591.065 150.865 186.545 41.5625 547.348 -242.405 168.69 -109.056 -1098.7 PRESSAVG: 1732000 661.52 49.1578 11.0036 49.1578 567.774 -64.6373 16.3372 -46.7002 -1142.19 GPRESSAVG: 1732000 666.343 50.6965 20.9472 48.9598 567.735 -77.3103 6.84187 -44.2547 -1153.14 TIMING: 1732000 CPU: 10839.1, 0.0230076/step Wall: 10839.1, 0.0230076/step, 35.323 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1732000 6372.0064 12282.7979 5059.5962 221.4368 -113196.2521 983.7871 1.6738 0.0000 35258.7763 -53016.1776 308.9155 -88274.9539 -52833.9427 309.6244 -12231.1336 13.2371 456401.5657 29.0340 26.9790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1732000 WRITING COORDINATES TO DCD FILE AT STEP 1732000 WRITING COORDINATES TO RESTART FILE AT STEP 1732000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1732000 FINISHED WRITING RESTART VELOCITIES SMD 1732100 -17.1439 -3.78424 -12.36 0 -0 144.857 PRESSURE: 1732100 -11403.3 29.0516 -52.2947 29.0516 -11169.8 50.1193 -46.0269 52.5302 -12613.1 GPRESSURE: 1732100 658.236 -65.0267 -85.0647 89.0572 1045.93 13.2772 160.987 107.6 -784.711 PRESSAVG: 1732100 586.498 92.35 92.0391 92.35 528.809 86.1845 99.435 94.3579 -1219.35 GPRESSAVG: 1732100 588.209 86.318 80.9523 102.432 528.771 87.1897 114.749 91.7367 -1215.47 ENERGY: 1732100 6398.8467 12372.5744 5062.4858 252.1031 -113572.4956 1240.3280 1.8313 0.0000 35195.4253 -53048.9011 308.3604 -88244.3264 -52864.4919 309.5109 -11728.7048 306.4851 454451.8858 -34.6805 -32.8295 SMD 1732200 -17.8071 -3.62635 -12.8414 0 -0 311.764 PRESSURE: 1732200 -11589.8 -231.013 -11.7768 -231.013 -12056.2 -36.2249 -6.13006 -31.9741 -12849.3 GPRESSURE: 1732200 625.347 -108.63 36.0612 -73.5733 329.224 -123.299 97.2794 -206.792 -976.336 PRESSAVG: 1732200 462.543 56.9586 5.29186 56.9586 619.255 -24.4966 12.639 -21.4496 -1113.31 GPRESSAVG: 1732200 470.636 64.4082 3.6575 58.5042 612.78 -23.7638 4.68299 -30.0605 -1110.4 ENERGY: 1732200 6432.7842 12264.3122 5022.8546 232.3910 -113369.9438 1030.9341 2.1448 0.0000 35287.5068 -53097.0161 309.1672 -88384.5229 -52914.3214 309.2877 -12165.0911 -7.2550 454971.7562 -10.5053 -8.9938 SMD 1732300 -18.1229 -3.22335 -12.5564 0 -0 212.412 PRESSURE: 1732300 -11830.7 -146.057 -223.395 -146.057 -12437.2 131.135 -211.113 118.741 -13308.9 GPRESSURE: 1732300 415.496 59.6443 -146.059 175.976 58.7565 52.268 -200.767 19.8084 -1315 PRESSAVG: 1732300 660.009 76.1198 -48.7734 76.1198 551.387 -72.306 -36.6468 -78.6453 -1213.35 GPRESSAVG: 1732300 650.253 75.7836 -45.4969 77.85 559.141 -66.8692 -24.2887 -69.9697 -1210.43 ENERGY: 1732300 6296.7700 12240.0440 5078.7691 256.5918 -113524.4338 1124.4305 3.1514 0.0000 35379.5557 -53145.1213 309.9737 -88524.6770 -52957.0993 308.8351 -12525.6147 -280.2493 455656.9053 -0.6503 -0.3460 SMD 1732400 -17.3873 -3.50825 -12.4667 0 -0 180.883 PRESSURE: 1732400 -11546.1 -122.002 78.5746 -122.002 -11272.3 -36.3902 88.5228 -38.0864 -13604.8 GPRESSURE: 1732400 843.764 92.191 45.2246 126.553 850.57 -111.528 114.982 -169.342 -1452.96 PRESSAVG: 1732400 696.006 76.8806 16.6903 76.8806 584.095 99.4838 27.2772 92.5643 -1208.96 GPRESSAVG: 1732400 700.663 78.5827 21.0799 80.151 578.687 100.137 10.91 90.0339 -1211.56 ENERGY: 1732400 6364.0890 12370.4319 5044.0111 241.2866 -113880.0541 1413.0477 2.9584 0.0000 35303.3472 -53140.8822 309.3060 -88444.2294 -52954.2942 310.2277 -12141.0791 80.4590 454688.3831 23.7142 22.5950 SMD 1732500 -17.806 -4.46446 -12.5343 0 -0 204.031 PRESSURE: 1732500 -12351.7 249.461 217.988 249.461 -12088.7 -19.4895 227.795 -16.5861 -13674.4 GPRESSURE: 1732500 67.4469 227.839 263.203 82.3645 -25.5454 -104.347 374.737 -60.8621 -1771.78 PRESSAVG: 1732500 687.13 167.233 110.206 167.233 673.873 5.43929 119.805 5.27199 -1305.49 GPRESSAVG: 1732500 691.178 160.317 97.7752 155.786 672.083 1.65984 127.354 4.71565 -1303.69 ENERGY: 1732500 6407.4598 12325.6721 5104.6235 251.3545 -113252.5803 1083.5228 2.9690 0.0000 34993.7406 -53083.2381 306.5934 -88076.9787 -52901.0961 309.4328 -12704.9225 -576.6270 457191.6886 18.5036 19.8578 SMD 1732600 -17.7002 -4.06589 -12.1977 0 -0 86.7301 PRESSURE: 1732600 -11690.5 -47.2852 -234.219 -47.2852 -11462.2 162.686 -214.541 158.031 -13394 GPRESSURE: 1732600 655.107 -106.38 -113.144 -61.9948 383.503 95.7639 -106.695 100.018 -1244.26 PRESSAVG: 1732600 572.571 79.6643 18.294 79.6643 658.182 63.8653 34.1601 62.2849 -1176.26 GPRESSAVG: 1732600 564.044 90.7744 34.6016 70.6127 666.13 73.8997 26.7885 61.6735 -1172.2 ENERGY: 1732600 6357.9854 12353.3617 5061.7548 263.9674 -113619.2283 1522.5592 3.4315 0.0000 35073.3189 -52982.8494 307.2906 -88056.1683 -52795.8161 308.7951 -12182.2134 -68.5485 456749.7496 18.1656 19.3239 SMD 1732700 -17.0594 -3.32975 -12.453 0 -0 175.082 PRESSURE: 1732700 -11337.9 188.261 30.6959 188.261 -11274.8 344.18 49.1022 338.646 -12648.9 GPRESSURE: 1732700 1237.44 131.881 -53.3327 111.821 995.885 70.3368 86.3646 175.769 -474.21 PRESSAVG: 1732700 667.444 121.169 -1.71695 121.169 559.302 44.4983 18.633 36.8898 -1293.61 GPRESSAVG: 1732700 659.073 118.898 1.8781 131.706 551.875 41.3124 26.2137 37.1852 -1295.01 ENERGY: 1732700 6330.9123 12346.4916 5063.2824 233.2857 -113610.8240 1417.2592 3.1967 0.0000 35187.3535 -53029.0425 308.2897 -88216.3960 -52843.5565 309.0401 -11753.8741 586.3715 455321.0199 -22.2895 -28.0207 SMD 1732800 -17.5585 -3.45277 -12.3367 0 -0 134.331 PRESSURE: 1732800 -11868.1 425.236 65.2209 425.236 -12298.9 90.4962 79.0336 80.4877 -13487.4 GPRESSURE: 1732800 672.767 196.946 -207.584 96.6358 348.296 -111.61 147.095 152.424 -1268.88 PRESSAVG: 1732800 807.115 85.9883 30.9509 85.9883 552.654 51.6009 46.629 44.8152 -1264.79 GPRESSAVG: 1732800 812.183 81.4806 13.8252 85.4712 558.25 50.2759 49.059 42.2544 -1266.87 ENERGY: 1732800 6446.3042 12277.0404 5091.2990 253.6868 -113678.5455 1452.8010 2.8477 0.0000 35071.6713 -53082.8951 307.2762 -88154.5664 -52905.9352 309.8287 -12551.4779 -82.6050 455763.9755 31.6602 34.5198 SMD 1732900 -17.8833 -3.73458 -12.2858 0 -0 116.316 PRESSURE: 1732900 -11714.8 268.221 -77.2843 268.221 -11843.9 -165 -64.6103 -170.133 -12856.8 GPRESSURE: 1732900 509.727 137.201 -90.4533 183.333 266.922 55.8009 72.4827 -1.31677 -954.305 PRESSAVG: 1732900 712.779 121.073 -62.1116 121.073 562.334 69.2474 -48.077 59.0578 -1216.25 GPRESSAVG: 1732900 712.356 126.385 -61.3007 121.292 560.814 67.4824 -48.3298 66.852 -1214.17 ENERGY: 1732900 6374.8730 12185.9032 5075.5592 236.8915 -113528.9559 1400.2675 3.1567 0.0000 35303.3020 -52949.0030 309.3056 -88252.3051 -52765.1800 309.0936 -12138.5077 -59.2188 456003.9376 19.6222 19.6670 SMD 1733000 -17.5971 -4.07509 -12.414 0 -0 160.498 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1733000 -10906.9 141.41 -100.128 141.41 -11370.4 -221.303 -92.843 -223.273 -12785.2 GPRESSURE: 1733000 1039.9 -22.2937 20.1747 163.639 578.833 41.4737 54.7288 11.0463 -760.682 PRESSAVG: 1733000 685.726 124.538 -108.301 124.538 458.941 115.069 -98.9657 111.535 -1145.97 GPRESSAVG: 1733000 680.73 121.846 -97.6642 121.408 458.795 114.823 -95.5364 105.612 -1147.61 TIMING: 1733000 CPU: 10862.1, 0.0229546/step Wall: 10862.1, 0.0229546/step, 35.2353 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1733000 6408.6837 12264.4345 5076.6272 242.5832 -113382.3484 1201.5080 4.0467 0.0000 35265.9759 -52918.4892 308.9785 -88184.4651 -52736.0406 310.3068 -11687.5053 286.0175 455948.5576 -0.4344 -2.6942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1733000 WRITING COORDINATES TO DCD FILE AT STEP 1733000 WRITING COORDINATES TO RESTART FILE AT STEP 1733000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1733000 FINISHED WRITING RESTART VELOCITIES SMD 1733100 -17.0989 -3.96142 -12.5101 0 -0 193.524 PRESSURE: 1733100 -11582.1 246.703 -223.123 246.703 -11708 66.45 -219.084 75.3868 -13640.4 GPRESSURE: 1733100 677.388 229.29 -70.2945 296.347 343.447 45.3457 -237.186 320.812 -1442.41 PRESSAVG: 1733100 781.638 78.527 -7.37973 78.527 452.142 71.9418 0.372084 75.3587 -1195.36 GPRESSAVG: 1733100 783.121 71.14 -6.9118 82.8942 454.957 66.5655 0.652485 79.3749 -1192.86 ENERGY: 1733100 6416.3878 12185.8805 5027.9271 253.8868 -113414.6816 1320.3668 2.9045 0.0000 35241.5026 -52965.8255 308.7641 -88207.3281 -52780.7588 309.9335 -12310.1700 -140.5251 456587.9488 12.8075 15.0710 SMD 1733200 -17.3715 -3.12875 -12.3719 0 -0 145.163 PRESSURE: 1733200 -11510.1 51.4855 -120.949 51.4855 -11846 -58.772 -112.418 -64.2749 -13380.9 GPRESSURE: 1733200 482.659 232.912 -15.1308 84.4831 318.526 45.8844 -122.934 40.8127 -1410.57 PRESSAVG: 1733200 799.836 8.44566 -105.097 8.44566 459.621 106.783 -101.667 110.115 -1248.06 GPRESSAVG: 1733200 802.251 22.3399 -101.843 2.86727 457.749 103.131 -100.792 108.186 -1250.77 ENERGY: 1733200 6282.4706 12271.4365 5110.3962 265.1626 -113171.7840 1125.5190 1.6644 0.0000 35146.4745 -52968.6602 307.9316 -88115.1347 -52777.9765 309.3616 -12245.6775 -203.1274 457195.6885 3.7980 3.0770 SMD 1733300 -17.728 -3.39452 -12.1702 0 -0 74.7748 PRESSURE: 1733300 -10720.9 64.2898 -395.784 64.2898 -11299.6 330.967 -383.343 322.419 -12789.4 GPRESSURE: 1733300 1266.6 111.533 -342.576 121.901 995.875 131.62 -221.573 17.733 -463.751 PRESSAVG: 1733300 769.435 111.664 13.2689 111.664 436.888 48.388 24.617 42.244 -1238.69 GPRESSAVG: 1733300 770.908 111.421 10.9167 127.968 444.757 47.4987 16.3358 36.7883 -1238.13 ENERGY: 1733300 6252.0141 12265.0282 5070.5736 247.1595 -113578.1274 1334.7175 2.5640 0.0000 35495.6196 -52910.4510 310.9905 -88406.0706 -52717.7506 309.2094 -11603.2806 599.5732 455183.7485 -10.7896 -7.4868 SMD 1733400 -17.7986 -3.45529 -12.2648 0 -0 107.285 PRESSURE: 1733400 -11543 120.667 -436.101 120.667 -12050.2 123.429 -427.221 114.184 -12852.8 GPRESSURE: 1733400 619.871 25.0792 -103.915 -13.4384 407.821 24.5821 -175.299 24.7383 -1147.64 PRESSAVG: 1733400 716.666 87.8799 -79.179 87.8799 538.855 6.33694 -65.8909 -3.52207 -1236.18 GPRESSAVG: 1733400 723.861 87.1563 -81.2629 75.3178 534.673 19.2714 -61.1021 -10.0696 -1238.63 ENERGY: 1733400 6368.3999 12335.8669 5080.3599 254.7133 -113458.0066 1132.8450 2.4485 0.0000 35438.4708 -52844.9023 310.4898 -88283.3731 -52657.7615 309.8660 -12148.6703 -39.9813 455772.3178 6.4467 6.6343 SMD 1733500 -17.5793 -3.71331 -12.4161 0 -0 159.482 PRESSURE: 1733500 -12121.2 -15.1011 -546.915 -15.1011 -12946.9 70.0608 -536.292 58.1464 -13532.4 GPRESSURE: 1733500 90.601 77.4807 -395.021 -21.6361 -327.534 107.27 -262.133 54.961 -1950.13 PRESSAVG: 1733500 755.121 85.2793 -38.5064 85.2793 479.323 -21.697 -29.2859 -31.7299 -1188.58 GPRESSAVG: 1733500 750.98 79.6739 -40.5901 83.5829 472.529 -13.8392 -36.902 -16.5367 -1193.55 ENERGY: 1733500 6410.1143 12389.1554 5029.0897 254.0073 -113060.6915 845.7953 4.6785 0.0000 35288.4023 -52839.4486 309.1750 -88127.8509 -52654.2725 310.1061 -12866.8392 -729.0215 456509.2870 15.2895 9.9854 SMD 1733600 -17.9406 -3.44505 -12.1113 0 -0 53.2564 PRESSURE: 1733600 -11544.6 -58.4046 153.817 -58.4046 -11869.6 468.902 169.756 466.301 -13386.7 GPRESSURE: 1733600 567.769 124.676 264.638 142.013 775.269 343.086 107.843 264.273 -1219.85 PRESSAVG: 1733600 718.708 17.2443 -47.2744 17.2443 603.188 7.57077 -34.2804 -1.14866 -1297.98 GPRESSAVG: 1733600 720.673 24.999 -39.8261 23.1129 596.139 -7.75896 -37.92 -10.3223 -1285.05 ENERGY: 1733600 6402.5713 12300.2295 5077.7033 243.4620 -113583.2599 1323.4543 4.6055 0.0000 35365.0964 -52866.1375 309.8470 -88231.2339 -52683.2268 310.0310 -12266.9750 41.0640 455384.1845 7.9725 10.5880 SMD 1733700 -18.1914 -3.32996 -12.5713 0 -0 212.726 PRESSURE: 1733700 -11443.3 -222.127 -20.7895 -222.127 -11302.8 122.74 -10.2017 132.175 -13083.5 GPRESSURE: 1733700 753.009 -22.8424 -77.9487 44.359 875.707 151.368 0.770737 220.895 -942.317 PRESSAVG: 1733700 684.842 23.8257 22.2488 23.8257 640.72 23.2674 37.2835 27.5686 -1313.88 GPRESSAVG: 1733700 680.883 21.6079 11.9696 22.9271 647.784 29.1536 42.787 34.9525 -1317.38 ENERGY: 1733700 6354.3430 12398.4462 5027.7024 244.9348 -113708.6964 1401.6196 4.3650 0.0000 35465.7232 -52811.5623 310.7286 -88277.2855 -52627.7511 310.1538 -11943.2027 228.7998 455285.4376 3.8948 3.7612 SMD 1733800 -18.1584 -3.39244 -12.2391 0 -0 96.9475 PRESSURE: 1733800 -11514.9 -224.83 320.243 -224.83 -10761.2 85.1079 335.806 79.1075 -13055.9 GPRESSURE: 1733800 746.093 -109.099 228.332 -77.8561 1276.95 96.9591 299.945 61.6559 -1107.29 PRESSAVG: 1733800 677.595 38.6744 25.5326 38.6744 730.08 47.6606 43.2995 46.6711 -1428.86 GPRESSAVG: 1733800 674.434 36.4155 26.2993 32.5112 720.724 45.6433 40.38 45.83 -1427.13 ENERGY: 1733800 6358.2495 12257.5117 5010.3784 259.6272 -113864.6503 1701.7861 3.7954 0.0000 35479.5930 -52793.7089 310.8501 -88273.3019 -52606.7368 310.8168 -11777.3623 305.2529 456052.8083 -7.0615 -10.6581 SMD 1733900 -17.5713 -3.5753 -12.427 0 -0 161.88 PRESSURE: 1733900 -11904.1 -327.62 201.471 -327.62 -11197 6.76356 216.115 -2.24724 -13605.6 GPRESSURE: 1733900 428.753 -159 86.4692 -90.1349 844.116 -104.536 88.8128 -123.638 -1327.06 PRESSAVG: 1733900 658.312 -38.1811 68.6943 -38.1811 745.648 -35.0129 81.8682 -40.2487 -1337.63 GPRESSAVG: 1733900 661.897 -44.6445 71.7351 -41.7319 753.694 -32.0942 89.019 -40.785 -1337.4 ENERGY: 1733900 6355.4939 12388.0942 5071.9203 243.4796 -113564.7016 1277.9185 3.4087 0.0000 35482.6692 -52741.7172 310.8771 -88224.3864 -52554.8468 311.1872 -12235.5779 -18.0623 456720.6192 22.1113 26.0651 SMD 1734000 -17.2657 -3.80365 -12.145 0 -0 63.5859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1734000 -11742.2 213.665 537.036 213.665 -11859.4 254.172 552.097 237.081 -14446.1 GPRESSURE: 1734000 535.04 110.754 412.058 238.915 217.463 -57.7795 155.556 -95.9266 -1850.97 PRESSAVG: 1734000 728.409 101.643 222.806 101.643 687.399 15.2059 239.623 -1.44691 -1349.81 GPRESSAVG: 1734000 730.701 98.5943 227.065 99.3857 684.998 8.00007 225.529 -2.9777 -1348.01 TIMING: 1734000 CPU: 10884.9, 0.02287/step Wall: 10884.9, 0.02287/step, 35.099 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1734000 6415.6542 12258.9273 5038.5126 277.1358 -113500.1446 1242.5105 3.0650 0.0000 35465.9840 -52798.3552 310.7309 -88264.3392 -52613.1011 311.2430 -12682.5775 -366.1571 456310.5428 21.9976 22.5642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1734000 WRITING COORDINATES TO DCD FILE AT STEP 1734000 WRITING COORDINATES TO RESTART FILE AT STEP 1734000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1734000 FINISHED WRITING RESTART VELOCITIES SMD 1734100 -17.25 -3.92039 -11.9904 0 -0 9.51908 PRESSURE: 1734100 -10611.3 164.398 643.387 164.398 -11483.3 222.562 655.222 210.354 -12529.6 GPRESSURE: 1734100 1502.66 334.231 412.157 179.629 1020.39 56.1972 387.791 48.1555 -727.655 PRESSAVG: 1734100 699.57 18.3445 167.922 18.3445 608.328 12.0284 183.512 0.941117 -1281.33 GPRESSAVG: 1734100 692.953 17.5164 159.25 26.4007 614.003 11.07 192.974 2.1763 -1290.64 ENERGY: 1734100 6431.0898 12287.7707 4969.0196 240.7528 -113456.2671 1324.5271 2.4582 0.0000 35381.6251 -52819.0237 309.9918 -88200.6488 -52637.2696 310.1200 -11541.3927 598.4646 455403.2126 8.8574 5.4383 SMD 1734200 -17.363 -3.90473 -11.944 0 0 -6.94695 PRESSURE: 1734200 -11627.6 140.662 345.895 140.662 -12348.5 209.295 357.492 204.921 -13340.3 GPRESSURE: 1734200 219.85 336.452 250.683 304.143 130.285 148.551 116.573 -101.902 -1733.56 PRESSAVG: 1734200 675.216 97.9378 170.396 97.9378 519.424 -91.6825 183.321 -99.7587 -1144.28 GPRESSAVG: 1734200 681.032 98.7439 168.602 97.9682 518.643 -84.8136 192.4 -94.9589 -1144.46 ENERGY: 1734200 6474.1258 12319.2654 5068.7150 243.7130 -113049.4376 1086.4214 3.7163 0.0000 35082.1207 -52771.3599 307.3677 -87853.4807 -52589.4500 309.4750 -12438.7940 -461.1420 456970.6946 16.7879 18.4042 SMD 1734300 -17.8053 -3.72604 -11.7451 0 0 -76.3856 PRESSURE: 1734300 -12209.1 269.15 257.314 269.15 -12120.7 -142.591 272.381 -148.424 -13612.9 GPRESSURE: 1734300 3.27811 225.288 88.6364 391.476 307.81 -95.4146 172.724 -146.05 -1470.75 PRESSAVG: 1734300 582.103 126.957 143.808 126.957 552.166 9.74241 156.033 4.91938 -1254.13 GPRESSAVG: 1734300 586.536 131.151 154.649 118.59 556.518 17.3644 145.358 -4.23382 -1254.34 ENERGY: 1734300 6384.3954 12319.1544 5063.2954 236.4607 -113478.2182 1205.6278 3.9425 0.0000 35465.8118 -52799.5302 310.7294 -88265.3420 -52613.4599 310.8089 -12647.5804 -386.5547 456746.3039 -39.9543 -37.0943 SMD 1734400 -18.3727 -3.31752 -12.0736 0 -0 37.3905 PRESSURE: 1734400 -11317.4 403.797 653.882 403.797 -11896 -227.889 678.497 -248.18 -13440 GPRESSURE: 1734400 1163.9 139.514 446.36 246.942 554.256 -47.4164 417.364 38.9691 -1251.95 PRESSAVG: 1734400 722.156 89.3291 197.708 89.3291 560.38 -44.2335 218.069 -62.2364 -1156.02 GPRESSAVG: 1734400 719.079 96.5655 189.053 89.7192 551.576 -45.6689 214.482 -60.693 -1154.82 ENERGY: 1734400 6392.8261 12364.4265 5043.6711 254.5068 -113408.0801 1266.0311 2.9284 0.0000 35393.1093 -52690.5808 310.0924 -88083.6901 -52506.1967 311.0650 -12217.8339 155.4021 455906.3208 42.1719 38.6104 SMD 1734500 -17.7273 -2.82822 -12.5059 0 -0 187.214 PRESSURE: 1734500 -11753 339.616 154.745 339.616 -11988.1 -401.253 168.251 -413.357 -13504.3 GPRESSURE: 1734500 587.51 126.932 108.893 -39.9349 490.019 -216.729 205.157 -3.42837 -1448.29 PRESSAVG: 1734500 700.355 32.1202 204.857 32.1202 454.429 -33.1537 222.262 -48.1249 -1306.16 GPRESSAVG: 1734500 696.661 23.7387 207.042 35.9627 457.578 -35.8497 230.2 -53.6468 -1309.9 ENERGY: 1734500 6374.4266 12251.5611 5047.8541 258.6009 -113330.4942 1119.2550 2.4795 0.0000 35482.8894 -52793.4278 310.8790 -88276.3171 -52598.5303 310.2745 -12415.1647 -123.5855 455721.6905 -50.4596 -51.8880 SMD 1734600 -17.3317 -2.67886 -12.8722 0 -0 314.104 PRESSURE: 1734600 -11322.8 164.23 -370.229 164.23 -11370.4 -349.313 -365.015 -353.417 -13003.3 GPRESSURE: 1734600 861.801 -147.049 -208.102 -82.4614 708.708 -344.788 -240.655 -98.7658 -960.231 PRESSAVG: 1734600 707.849 198.545 61.0712 198.545 659.382 -90.5927 72.0423 -97.727 -1365.42 GPRESSAVG: 1734600 700.911 200.585 65.0433 202.138 655.458 -97.1308 66.298 -90.9775 -1362.3 ENERGY: 1734600 6349.5577 12407.3032 5047.6393 243.9754 -113463.3050 1209.8047 2.1300 0.0000 35448.7634 -52754.1313 310.5800 -88202.8947 -52563.3357 310.1199 -11898.8588 203.4259 455502.1178 0.6032 -1.9773 SMD 1734700 -17.9163 -3.83624 -11.9343 0 0 -12.0469 PRESSURE: 1734700 -11005.1 31.8744 -425.75 31.8744 -11577.8 -263.995 -406.804 -273.563 -13594.9 GPRESSURE: 1734700 1221.41 -117.934 -167.008 -166.483 490.577 -151.197 -168.865 68.2872 -1288.68 PRESSAVG: 1734700 800.727 69.7757 -10.596 69.7757 635.314 -28.3066 3.11741 -37.433 -1422.63 GPRESSAVG: 1734700 809.908 62.6565 -12.8505 68.7567 639.333 -26.6988 12.4169 -39.4697 -1427.66 ENERGY: 1734700 6369.3223 12435.1004 4980.4289 248.4627 -113554.5949 1403.9512 3.2065 0.0000 35336.2947 -52777.8282 309.5946 -88114.1229 -52590.4362 311.1525 -12059.2437 141.1012 455056.5974 4.4691 7.1931 SMD 1734800 -18.1306 -4.29693 -12.3626 0 -0 136.376 PRESSURE: 1734800 -11236.2 329.658 -194.661 329.658 -11086.9 -314.892 -182.743 -322.081 -12960.9 GPRESSURE: 1734800 870.946 213.833 -6.37212 332.435 1079.9 -284.288 30.3228 -178.579 -1087.11 PRESSAVG: 1734800 636.753 126.359 -40.4676 126.359 692.745 -117.485 -23.1513 -126.591 -1332.14 GPRESSAVG: 1734800 639.134 137.949 -35.2853 135.276 688.853 -110.683 -36.3581 -121.917 -1325.42 ENERGY: 1734800 6433.0500 12321.0592 5015.7633 249.3923 -113266.6643 1196.1436 2.2945 0.0000 35286.3406 -52762.6208 309.1570 -88048.9614 -52574.0016 310.4694 -11761.3116 287.9124 455792.9757 -0.8806 0.8554 SMD 1734900 -17.5171 -3.78159 -12.5326 0 -0 195.104 PRESSURE: 1734900 -11325 27.0239 -210.819 27.0239 -11465.7 41.1813 -206.77 35.7706 -14103.2 GPRESSURE: 1734900 651.853 228.186 -209.686 114.027 688.508 79.3784 -15.6117 11.3317 -1757.19 PRESSAVG: 1734900 691.325 127.779 -9.31088 127.779 654.122 -49.2904 -5.26307 -55.1448 -1295.65 GPRESSAVG: 1734900 675.414 118.721 -22.5877 121.328 664.301 -59.9306 -6.66822 -52.4721 -1292.26 ENERGY: 1734900 6391.6723 12228.6054 5053.6048 253.6098 -113345.9528 1179.0623 1.5996 0.0000 35368.0431 -52869.7556 309.8728 -88237.7987 -52685.2771 310.8263 -12297.9743 -138.9425 455276.3661 16.5980 15.8178 SMD 1735000 -17.036 -3.3444 -12.0942 0 -0 42.4464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1735000 -11742.8 -394.471 -223.838 -394.471 -11408.7 -442.685 -208.631 -444.891 -13661 GPRESSURE: 1735000 474.083 -143.411 -83.6019 -143.136 670.809 -185.443 81.4485 -109.79 -1382.47 PRESSAVG: 1735000 656.984 8.52142 34.9691 8.52142 738.556 -150.15 44.112 -152.434 -1457.89 GPRESSAVG: 1735000 665.91 20.258 41.7373 8.59646 736.837 -142.927 58.5065 -154.748 -1460.68 TIMING: 1735000 CPU: 10907.9, 0.0229302/step Wall: 10907.9, 0.0229302/step, 35.1851 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1735000 6324.5304 12411.3031 5008.0057 227.7351 -113293.9479 1115.7890 2.1102 0.0000 35324.3669 -52880.1076 309.4901 -88204.4745 -52697.0519 310.3487 -12270.8206 -79.1930 454443.2736 -20.7840 -19.3120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1735000 WRITING COORDINATES TO DCD FILE AT STEP 1735000 WRITING COORDINATES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART VELOCITIES SMD 1735100 -16.9662 -3.23232 -11.778 0 0 -67.7339 PRESSURE: 1735100 -11329.4 41.9338 -66.2353 41.9338 -12199 -202.835 -46.1042 -195.487 -13880.4 GPRESSURE: 1735100 742.595 94.5169 -62.1616 70.1065 319.124 -20.4214 48.7531 -67.4462 -1378.56 PRESSAVG: 1735100 684.672 -56.9777 44.7314 -56.9777 610.804 -190.558 61.9841 -187.744 -1209.17 GPRESSAVG: 1735100 689.461 -68.4846 40.8782 -60.0184 608.861 -183.655 54.0935 -198.008 -1215.17 ENERGY: 1735100 6402.8164 12255.8876 5009.4707 234.7348 -113000.4282 950.9916 3.3537 0.0000 35226.5312 -52916.6421 308.6330 -88143.1733 -52734.0357 308.3383 -12469.5958 -105.6154 454069.6108 28.7689 27.7159 SMD 1735200 -17.0087 -3.17914 -11.8658 0 0 -37.5881 PRESSURE: 1735200 -11268 34.965 -210.974 34.965 -11872.2 -9.21888 -198.972 -13.2928 -13499.9 GPRESSURE: 1735200 728.166 215.477 -149.613 -13.701 690.994 121.535 -355.016 -61.0003 -1125.05 PRESSAVG: 1735200 634.454 5.53931 -4.09232 5.53931 487.732 -156.733 10.6995 -154.841 -1173.59 GPRESSAVG: 1735200 634.282 13.2874 -3.61058 2.74105 484.472 -166.705 10.5372 -142.786 -1174.78 ENERGY: 1735200 6393.5219 12263.0538 5038.0666 262.0341 -113264.3967 1225.5054 2.3939 0.0000 35232.5461 -52847.2749 308.6857 -88079.8210 -52669.0781 309.5776 -12213.3613 98.0369 454201.9389 -17.1332 -18.6739 LDB: ============= START OF LOAD BALANCING ============== 10920.1 LDB: ============== END OF LOAD BALANCING =============== 10920.1 SMD 1735300 -17.2166 -3.34189 -12.0976 0 -0 42.5902 PRESSURE: 1735300 -11494.6 -33.825 -153.269 -33.825 -12110 127.225 -144.672 124.975 -13321.7 GPRESSURE: 1735300 839.922 -24.225 -264.653 -117.538 313.44 -4.18779 -239.294 -18.7513 -1185.06 PRESSAVG: 1735300 858.199 44.2177 25.0892 44.2177 513.203 -138.26 34.2469 -141.365 -1372.74 GPRESSAVG: 1735300 852.246 35.351 22.998 54.8723 512.536 -130.699 36.067 -140.872 -1370.3 ENERGY: 1735300 6354.2540 12416.8642 5021.2817 256.9434 -113454.7718 1402.3204 1.5710 0.0000 35252.3803 -52749.1567 308.8594 -88001.5371 -52569.7931 310.0786 -12308.7752 -10.5671 455787.8872 -0.4448 -1.8383 LDB: ============= START OF LOAD BALANCING ============== 10922.4 LDB: TIME 10922.4 LOAD: AVG 1.50356 MAX 1.54771 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22118 LDB: TIME 10922.4 LOAD: AVG 1.50356 MAX 1.54771 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22118 LDB: ============== END OF LOAD BALANCING =============== 10922.4 SMD 1735400 -17.9068 -3.46632 -12.5006 0 -0 182.231 PRESSURE: 1735400 -10965.7 -58.861 37.2558 -58.861 -11628.1 34.0231 41.0168 41.0578 -13113.6 GPRESSURE: 1735400 1138.85 -47.8346 114.826 -135.265 788.152 -181.946 217.968 -36.8724 -933.755 PRESSAVG: 1735400 726.255 82.2882 42.5831 82.2882 490.847 -24.0547 48.8888 -23.881 -1223.12 GPRESSAVG: 1735400 729.524 92.1144 43.1926 71.8716 495.613 -18.9385 51.9614 -33.3046 -1228.47 ENERGY: 1735400 6360.0597 12429.0613 5031.2340 260.9217 -113189.5362 1201.3004 2.8897 0.0000 35103.3136 -52800.7558 307.5534 -87904.0694 -52621.0001 310.1779 -11902.4476 331.0815 454833.3006 -2.0045 -1.1124 SMD 1735500 -18.2227 -3.58448 -12.5751 0 -0 207.77 PRESSURE: 1735500 -11735 681.692 -253.398 681.692 -11219.2 -29.1849 -248.568 -25.1668 -13475.6 GPRESSURE: 1735500 507.733 569.396 -203.795 410.986 620.859 -45.1425 -163.793 91.5398 -1378.08 PRESSAVG: 1735500 734.757 -4.59315 69.2509 -4.59315 605.333 -50.1525 73.9223 -45.6331 -1364.85 GPRESSAVG: 1735500 735.562 -16.7013 65.7994 8.13228 601.798 -55.4082 65.3078 -31.3378 -1364.74 ENERGY: 1735500 6308.5488 12299.8519 5047.2722 247.7865 -113343.5729 1198.0740 1.4549 0.0000 35371.4825 -52869.1021 309.9029 -88240.5846 -52684.0990 310.0422 -12143.2972 -83.1641 454100.9276 -8.2524 -9.1254 SMD 1735600 -17.9874 -3.21278 -12.2117 0 -0 81.178 PRESSURE: 1735600 -10768.8 191.755 -255.193 191.755 -11344 -221.846 -250.096 -209.713 -13239.4 GPRESSURE: 1735600 1435.04 186.322 -78.8213 242.046 1039.96 -129.51 -36.5818 -110.095 -884.615 PRESSAVG: 1735600 708.61 113.185 28.1262 113.185 642.936 -35.8114 30.3636 -28.3774 -1293.51 GPRESSAVG: 1735600 700.893 109.801 32.2713 113.579 644.124 -34.5745 31.508 -38.676 -1292.23 ENERGY: 1735600 6285.0104 12280.9322 5071.2233 248.6087 -113662.6076 1440.7431 0.9481 0.0000 35465.8651 -52869.2768 310.7299 -88335.1419 -52672.1636 310.1887 -11784.0556 530.1274 454322.0145 19.3441 17.5955 SMD 1735700 -17.463 -3.37606 -12.2924 0 -0 108.88 PRESSURE: 1735700 -11937.8 -7.43895 -108.33 -7.43895 -11563.9 44.9442 -103.727 54.154 -13795.9 GPRESSURE: 1735700 153.663 -24.3163 183.76 9.92726 418.228 100.914 106.06 193.756 -1624.04 PRESSAVG: 1735700 686.323 40.8957 44.5147 40.8957 662.119 -10.4909 48.0299 2.74255 -1353.97 GPRESSAVG: 1735700 697.565 59.9148 51.0165 33.8378 657.777 -8.83178 52.1714 3.15686 -1344.65 ENERGY: 1735700 6394.1797 12183.6488 5061.1923 259.8962 -113421.2474 1288.9053 0.9487 0.0000 35384.2570 -52848.2195 310.0149 -88232.4765 -52659.9709 310.4158 -12432.5292 -350.7151 454183.0732 -1.8411 3.5649 SMD 1735800 -17.2643 -3.58066 -12.3387 0 -0 124.628 PRESSURE: 1735800 -11605.2 26.3388 117.627 26.3388 -11459.9 -12.2208 122.386 -20.4769 -13431.5 GPRESSURE: 1735800 547.945 -183.743 54.6748 -42.7358 406.851 38.3081 91.6104 204.312 -1381.9 PRESSAVG: 1735800 670.111 -18.1239 124.282 -18.1239 624.125 153.989 129.764 153.191 -1239.71 GPRESSAVG: 1735800 670.333 -21.6154 120.27 -11.0621 626.724 145.343 126.881 157.233 -1249.67 ENERGY: 1735800 6302.2078 12321.4148 5079.5493 270.2442 -113136.2655 878.0764 1.2110 0.0000 35480.5490 -52803.0129 310.8585 -88283.5619 -52620.3473 310.0967 -12165.5319 -142.3678 455051.3705 18.1742 15.7951 SMD 1735900 -17.1592 -3.6174 -12.1793 0 -0 68.9015 PRESSURE: 1735900 -11828.7 -103.381 9.82553 -103.381 -11645.4 104.434 16.694 91.6311 -13985.4 GPRESSURE: 1735900 646.399 -177.672 170.51 45.0674 513.901 147.288 188.51 -57.6642 -1531.39 PRESSAVG: 1735900 684.427 -35.2789 10.5804 -35.2789 537.447 4.20272 14.4258 -7.41737 -1234.29 GPRESSAVG: 1735900 689.159 -33.0769 2.61218 -33.0503 541.328 0.79196 9.47913 -7.78223 -1234.59 ENERGY: 1735900 6455.3909 12291.3684 4982.4133 254.5671 -113466.6300 1367.3244 1.6081 0.0000 35363.2778 -52750.6800 309.8310 -88113.9578 -52565.4402 310.1586 -12486.4822 -123.6962 454869.8065 -4.1388 -1.3684 SMD 1736000 -17.0889 -3.51013 -12.1418 0 -0 55.5227 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1736000 -11836 298.778 -419.106 298.778 -11368.2 429.754 -413.03 424.941 -13373.6 GPRESSURE: 1736000 697.829 274.209 -175.609 162.929 642.894 219.27 -323.043 154.493 -1241.99 PRESSAVG: 1736000 780.258 1.30958 20.5882 1.30958 525.807 118.94 26.1399 110.81 -1337.44 GPRESSAVG: 1736000 778.241 -3.41421 31.491 -9.34906 523.523 128.323 30.7605 116.37 -1332.75 TIMING: 1736000 CPU: 10930.8, 0.0229397/step Wall: 10930.8, 0.0229397/step, 35.1933 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1736000 6414.4218 12265.7647 5031.2775 251.4153 -113185.2767 1102.4692 1.5193 0.0000 35372.3929 -52746.0161 309.9109 -88118.4090 -52558.4402 310.3931 -12192.6215 32.9113 456230.2542 -10.4573 -10.3283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1736000 WRITING COORDINATES TO DCD FILE AT STEP 1736000 WRITING COORDINATES TO RESTART FILE AT STEP 1736000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1736000 FINISHED WRITING RESTART VELOCITIES SMD 1736100 -17.4048 -3.06393 -12.3312 0 -0 120.969 PRESSURE: 1736100 -11595.7 96.5634 1.83833 96.5634 -11343.2 171.628 9.86179 163.259 -13219.2 GPRESSURE: 1736100 941.716 140.229 79.7974 -19.8457 816.081 -139.626 -49.8663 -33.0257 -1044.38 PRESSAVG: 1736100 686.031 29.2318 -124.536 29.2318 494.6 55.824 -115.735 49.7781 -1162.7 GPRESSAVG: 1736100 677.209 32.4626 -121.411 20.1374 495.09 57.4337 -117.622 36.6095 -1165.99 ENERGY: 1736100 6396.6997 12104.1747 5079.2277 244.9087 -113427.4579 1326.2682 2.8421 0.0000 35588.9625 -52684.3743 311.8084 -88273.3368 -52501.7235 310.1934 -12052.7070 237.8044 455719.1218 5.9778 2.1025 SMD 1736200 -17.6608 -3.06819 -12.3782 0 -0 136.934 PRESSURE: 1736200 -11792.9 -272.994 160.475 -272.994 -11659 373.1 173.196 356.974 -13477.4 GPRESSURE: 1736200 444.028 -188.651 114.559 -117.339 650.69 87.0745 -68.3269 135.286 -1188.5 PRESSAVG: 1736200 692.85 85.6315 119.962 85.6315 690.882 64.86 130.617 51.1599 -1308.43 GPRESSAVG: 1736200 690.85 76.5154 117.312 97.3002 692.461 51.455 125.147 62.4232 -1298.44 ENERGY: 1736200 6416.1825 12253.5674 5117.7515 261.8451 -113197.3228 1251.7760 3.2036 0.0000 35186.1658 -52706.8310 308.2793 -87892.9967 -52524.3699 310.1227 -12309.7845 -31.2599 456267.5618 25.1009 28.2892 SMD 1736300 -18.0011 -3.01935 -12.1128 0 -0 44.3805 PRESSURE: 1736300 -11480.2 109.32 266.011 109.32 -12016.3 410.351 278.077 387.734 -13023.9 GPRESSURE: 1736300 674.196 70.4039 -40.5673 177.013 114.912 156.642 -0.0439457 387.477 -1228.82 PRESSAVG: 1736300 703.352 10.1728 -78.7638 10.1728 647.228 197.938 -66.981 182.394 -1261.55 GPRESSAVG: 1736300 710.023 8.35988 -79.5155 16.8391 640.178 214.252 -56.9877 171.713 -1272.39 ENERGY: 1736300 6412.3169 12226.3225 5073.8385 248.4188 -113127.1185 1141.3104 2.2396 0.0000 35395.0908 -52627.5809 310.1098 -88022.6718 -52443.7055 310.3687 -12173.4815 -146.5701 456379.9351 29.6777 25.9378 SMD 1736400 -18.2193 -3.03815 -11.7272 0 0 -89.9032 PRESSURE: 1736400 -11505.2 190.324 241.264 190.324 -11658.7 -51.1123 259.66 -64.496 -13258.6 GPRESSURE: 1736400 553.488 16.0343 166.919 42.8878 378.404 111.456 71.2715 54.1201 -1244.05 PRESSAVG: 1736400 594.031 -53.5382 37.086 -53.5382 588.243 6.61488 51.6674 -13.0424 -1279.63 GPRESSAVG: 1736400 592.939 -54.2197 30.9005 -59.9268 583.927 -1.31495 53.6608 -8.95824 -1278.74 ENERGY: 1736400 6332.5626 12443.4581 5074.4437 242.7898 -113158.9574 1086.5777 0.8385 0.0000 35338.4735 -52639.8136 309.6137 -87978.2871 -52457.6368 310.2676 -12140.8187 -104.0520 456566.5739 -32.4510 -33.9587 SMD 1736500 -17.6477 -3.20655 -11.6244 0 0 -125.968 PRESSURE: 1736500 -11620.8 73.4994 512.68 73.4994 -12206.1 273.749 527.294 267.657 -13100.8 GPRESSURE: 1736500 622.113 23.1772 330.331 81.6913 374.339 231.77 231.729 158.599 -1089.48 PRESSAVG: 1736500 577.662 -114.756 -12.0045 -114.756 478.227 -43.7595 -0.79604 -51.5759 -1119.03 GPRESSAVG: 1736500 587.213 -101.041 -5.69193 -120.225 485.766 -41.2213 -0.467036 -53.729 -1118 ENERGY: 1736500 6419.8897 12313.3748 4963.6776 242.3542 -113150.7313 1221.6200 1.3877 0.0000 35368.2627 -52620.1646 309.8747 -87988.4273 -52434.1424 310.9476 -12309.2306 -31.0082 456701.4217 -21.0459 -15.0055 SMD 1736600 -16.845 -3.72828 -12.2402 0 -0 87.609 PRESSURE: 1736600 -11525.2 -170.158 215.182 -170.158 -11767.3 -51.7835 224.794 -57.1222 -12929.2 GPRESSURE: 1736600 726.217 -23.2181 282.146 166.867 447.587 -49.5601 280.516 -67.9575 -1206.74 PRESSAVG: 1736600 642.358 -63.1491 109.824 -63.1491 562.482 71.4704 124.044 67.729 -1188.48 GPRESSAVG: 1736600 627 -67.0263 112.579 -49.0612 562.113 71.7599 117.936 58.885 -1179.82 ENERGY: 1736600 6291.1614 12264.1069 5010.0123 265.3976 -113191.1816 1193.1304 1.3185 0.0000 35529.5491 -52636.5055 311.2878 -88166.0546 -52440.8994 310.3840 -12073.9138 -10.9775 456229.2218 5.4525 3.0976 SMD 1736700 -16.8337 -4.71924 -12.0894 0 -0 34.8894 PRESSURE: 1736700 -11278.5 172.651 -21.9511 172.651 -11385.7 364.402 -12.2295 359.241 -12663.7 GPRESSURE: 1736700 1056.27 100.316 292.95 343.964 857.628 232.677 319.023 114.764 -677.761 PRESSAVG: 1736700 672.466 25.7308 173.768 25.7308 567.859 6.13153 183.9 -1.10412 -1171.19 GPRESSAVG: 1736700 670.643 31.9011 171.434 14.0936 565.663 1.24695 201.085 11.7935 -1178.26 ENERGY: 1736700 6367.6527 12250.5264 5049.3117 252.0992 -113416.0841 1312.8919 1.9891 0.0000 35507.9453 -52673.6678 311.0985 -88181.6131 -52488.4814 311.1991 -11775.9489 412.0460 455797.6765 23.0443 19.3498 SMD 1736800 -16.6569 -4.96461 -11.7625 0 0 -79.0196 PRESSURE: 1736800 -11745.5 -81.052 56.2485 -81.052 -11769.4 321.004 64.8106 321.721 -13710.4 GPRESSURE: 1736800 436.079 195.62 79.9146 -108.629 258.171 251.168 92.116 82.8049 -1734.45 PRESSAVG: 1736800 631.314 -41.7506 102.736 -41.7506 582.81 81.7514 111.244 76.573 -1227.41 GPRESSAVG: 1736800 645.665 -43.857 104.824 -41.4772 586.418 79.6389 93.9122 76.8077 -1228.45 ENERGY: 1736800 6321.1607 12281.3590 5014.1238 255.8529 -112975.8273 1003.5912 1.4473 0.0000 35412.5811 -52685.7114 310.2630 -88098.2925 -52501.0663 311.1132 -12408.4267 -346.7343 456377.1254 -4.4301 1.2109 SMD 1736900 -16.6943 -4.24234 -11.7073 0 0 -98.5546 PRESSURE: 1736900 -11841.1 -60.636 248.079 -60.636 -11452.3 -252.979 260.347 -250.151 -13253.1 GPRESSURE: 1736900 572.723 2.91276 -65.8613 88.3287 715.612 -305.388 46.8018 -60.3345 -1136.41 PRESSAVG: 1736900 571.791 -6.09106 114.225 -6.09106 729.829 90.9142 125.734 94.93 -1337.73 GPRESSAVG: 1736900 564.278 -4.60075 104.414 4.52147 728.653 90.943 125.653 93.8109 -1328.43 ENERGY: 1736900 6328.3604 12289.8133 5052.1160 245.5064 -113302.2357 1147.2991 1.5476 0.0000 35538.4038 -52699.1891 311.3654 -88237.5929 -52505.0993 310.6843 -12182.1511 50.6405 455642.7399 -12.0363 -11.8336 SMD 1737000 -17.7292 -3.26202 -11.901 0 0 -31.6111 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1737000 -11876.8 58.5523 266.176 58.5523 -11086.8 107.598 278.996 114.332 -13730.3 GPRESSURE: 1737000 560.856 133.568 298.085 194.402 905.765 139.963 309.683 179.639 -1394.66 PRESSAVG: 1737000 545.197 66.7698 64.3055 66.7698 654.121 8.68219 77.8849 12.5003 -1301.57 GPRESSAVG: 1737000 546.446 72.2077 63.4838 60.8044 651.913 8.09043 85.2915 9.24563 -1308.9 TIMING: 1737000 CPU: 10953.6, 0.0228366/step Wall: 10953.6, 0.0228366/step, 35.0289 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1737000 6364.4548 12263.6135 5038.4200 239.3365 -113325.4638 1294.0551 2.0651 0.0000 35440.4522 -52683.0665 310.5072 -88123.5187 -52503.2898 310.5742 -12231.2826 23.9862 454917.5518 -34.0857 -36.8475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1737000 WRITING COORDINATES TO DCD FILE AT STEP 1737000 WRITING COORDINATES TO RESTART FILE AT STEP 1737000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1737000 FINISHED WRITING RESTART VELOCITIES SMD 1737100 -18.1809 -3.17882 -12.1148 0 -0 42.307 PRESSURE: 1737100 -11675.8 -110.085 -158.04 -110.085 -11348.9 94.4611 -142.382 99.2985 -13188.6 GPRESSURE: 1737100 485.787 131.965 -25.353 148.364 794.211 188.711 -2.63232 103.469 -1081.53 PRESSAVG: 1737100 761.843 89.8704 39.5236 89.8704 584.757 48.1238 57.5217 53.0463 -1429.65 GPRESSAVG: 1737100 762.81 83.579 51.5938 87.6046 588.813 51.692 49.5337 56.016 -1433.76 ENERGY: 1737100 6412.6437 12372.5978 5020.3850 240.5833 -113248.1139 1231.6310 2.5716 0.0000 35382.2469 -52585.4546 309.9972 -87967.7016 -52405.7613 310.8723 -12071.0857 66.1555 455314.1083 -27.6822 -27.3785 SMD 1737200 -17.8351 -3.48594 -12.2681 0 -0 95.208 PRESSURE: 1737200 -11351.1 247.36 217.607 247.36 -11656.7 -127.18 234.451 -126.087 -13399.6 GPRESSURE: 1737200 917.296 429.15 160.668 330.438 601.606 -87.8315 124.9 112.61 -1257.67 PRESSAVG: 1737200 695.461 110.962 106.576 110.962 671.631 48.5865 120.419 52.3799 -1311.53 GPRESSAVG: 1737200 696.63 99.0326 101.098 111.408 676.557 36.318 135.034 60.9128 -1310.54 ENERGY: 1737200 6381.0929 12322.6696 5034.6335 268.9235 -113289.8554 1151.6455 2.7883 0.0000 35528.6414 -52599.4607 311.2799 -88128.1021 -52416.1168 311.2714 -12135.8096 87.0771 455348.7753 18.5210 20.8839 SMD 1737300 -17.7752 -3.15592 -12.1404 0 -0 50.5127 PRESSURE: 1737300 -11701.8 56.338 -92.2707 56.338 -11825.2 120.3 -75.1715 127.868 -13333 GPRESSURE: 1737300 409.119 65.704 -273.977 -99.3799 400.388 -26.6755 -140.242 70.8875 -1195.07 PRESSAVG: 1737300 777.69 176.203 87.2077 176.203 588.086 141.965 106.514 142.823 -1410.4 GPRESSAVG: 1737300 776.141 189.244 87.5069 167.704 577.683 156.928 87.7768 126.348 -1404.14 ENERGY: 1737300 6387.7649 12348.7082 5020.5568 255.5259 -113191.9971 1058.5802 2.6516 0.0000 35522.3468 -52595.8626 311.2247 -88118.2094 -52409.2179 311.6658 -12286.6526 -128.5211 455886.2958 -14.8735 -16.7708 SMD 1737400 -17.8919 -2.90043 -12.2035 0 -0 72.0781 PRESSURE: 1737400 -11943.7 157.158 -137.818 157.158 -11442.6 66.499 -123.48 77.3914 -13717.3 GPRESSURE: 1737400 553.223 123.186 -190.051 153.201 583.304 -88.8362 -118.067 26.2206 -1769.93 PRESSAVG: 1737400 676.437 96.331 24.3583 96.331 698.13 -0.710331 38.6336 6.60235 -1303.93 GPRESSAVG: 1737400 678.336 95.3534 16.3914 108.667 699.792 -3.16701 44.5168 7.48237 -1299.26 ENERGY: 1737400 6402.9404 12404.7522 4947.1942 228.6376 -112902.0171 1019.8492 2.7867 0.0000 35339.2596 -52556.5971 309.6206 -87895.8568 -52366.2914 310.5772 -12367.8563 -211.1336 455577.9439 23.5461 26.2902 SMD 1737500 -17.8583 -2.61515 -12.298 0 -0 104.583 PRESSURE: 1737500 -11842.5 -102.937 580.158 -102.937 -11522.4 60.0301 592.485 68.4917 -13801.8 GPRESSURE: 1737500 517.098 -195.283 393.441 -299.926 796.583 143.105 380.984 67.4627 -1358.46 PRESSAVG: 1737500 551.067 70.9908 71.2576 70.9908 802.751 82.2215 88.5611 90.7622 -1353.99 GPRESSAVG: 1737500 550.57 63.7605 82.5042 66.875 803.974 74.949 94.182 99.601 -1349.52 ENERGY: 1737500 6276.7001 12473.4558 5045.8167 249.5390 -113050.3072 1023.0097 1.8202 0.0000 35437.1578 -52542.8079 310.4783 -87979.9657 -52356.2323 311.3604 -12388.8931 -14.9270 454500.2315 -0.0563 1.6760 SMD 1737600 -17.6354 -3.30499 -12.2399 0 -0 84.0407 PRESSURE: 1737600 -11677.6 93.1017 444.497 93.1017 -11849.1 -295.896 454.265 -282.221 -13912.4 GPRESSURE: 1737600 764.057 91.3058 367.229 -61.0777 675.818 -107.61 226.373 -13.2864 -1348.74 PRESSAVG: 1737600 675.877 98.8484 115.902 98.8484 767.544 70.9011 127.545 80.4996 -1421.16 GPRESSAVG: 1737600 666.407 106.587 114.277 99.9216 771.739 78.3042 121.073 77.4463 -1424.04 ENERGY: 1737600 6427.8998 12451.6719 5042.4423 241.0362 -113322.2278 1241.7401 1.5937 0.0000 35439.0620 -52476.7818 310.4950 -87915.8438 -52299.2133 311.1825 -12479.6718 30.3779 454323.8885 7.4208 4.7011 SMD 1737700 -17.4635 -3.75142 -12.4171 0 -0 145.263 PRESSURE: 1737700 -11396.4 32.8867 -80.3136 32.8867 -11801.3 -325.404 -82.0986 -310.367 -13463.5 GPRESSURE: 1737700 742.974 74.1916 48.9059 168.736 344.24 -365.982 -240.191 -329.126 -1155.08 PRESSAVG: 1737700 611.401 54.6511 21.3495 54.6511 843.099 26.4097 25.5771 40.3125 -1479.19 GPRESSAVG: 1737700 614.668 44.9016 24.3879 67.5608 839.946 21.2776 18.7152 55.8303 -1485.25 ENERGY: 1737700 6395.5564 12330.8078 5022.9184 231.9049 -113045.9305 1069.0807 0.6200 0.0000 35529.4893 -52465.5529 311.2873 -87995.0422 -52279.4992 310.8976 -12220.3927 -22.6223 454347.3526 -8.2286 -10.2126 SMD 1737800 -17.1386 -3.76118 -12.3538 0 -0 122.908 PRESSURE: 1737800 -11727 103.646 -15.6069 103.646 -10924.4 280.607 -11.8774 298.233 -14164 GPRESSURE: 1737800 250.224 77.6425 103.096 201.052 939.196 158.696 -39.9635 208.64 -1829.63 PRESSAVG: 1737800 614.141 10.1665 -59.9247 10.1665 909.605 75.3076 -59.9368 91.7019 -1413.13 GPRESSAVG: 1737800 615.015 16.7375 -60.1114 -5.605 909.57 77.1483 -54.258 83.4398 -1419.5 ENERGY: 1737800 6440.7522 12348.3252 5072.0775 231.9552 -112687.2031 761.7754 1.0596 0.0000 35294.6667 -52536.5912 309.2299 -87831.2579 -52347.5229 310.9655 -12271.7869 -213.4028 454476.7973 36.8732 35.0288 SMD 1737900 -17.7635 -3.66208 -12.3227 0 -0 111.771 PRESSURE: 1737900 -10775.9 246.478 -129.003 246.478 -11128.8 509.371 -120.656 516.583 -14154.9 GPRESSURE: 1737900 959.203 133.27 -109.936 162.084 1033.43 235.961 -191.535 381.621 -1691.12 PRESSAVG: 1737900 757.942 23.1938 -86.4215 23.1938 792.848 199.503 -80.3053 210.514 -1519.24 GPRESSAVG: 1737900 767.61 20.0537 -89.1239 28.7703 792.628 197.086 -73.2166 209.381 -1512.57 ENERGY: 1737900 6487.6372 12284.0622 5092.1053 254.8741 -113309.3062 1239.6147 0.6725 0.0000 35466.2743 -52484.0660 310.7334 -87950.3403 -52295.3818 311.6546 -12019.8371 100.5041 454198.1039 10.5155 15.8881 SMD 1738000 -18.2745 -3.41351 -12.4431 0 -0 153.239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1738000 -11354.5 223.089 -145.275 223.089 -11932.8 100.154 -144.517 100.465 -13738.8 GPRESSURE: 1738000 694.158 156.419 -26.0899 -86.178 450.541 148.614 -40.3672 -158.966 -1518.95 PRESSAVG: 1738000 761.424 43.1436 40.4283 43.1436 603.595 145.678 42.3797 151.165 -1438.79 GPRESSAVG: 1738000 755.401 38.3499 44.1583 42.4057 606.6 155.048 42.7583 150.301 -1448.11 TIMING: 1738000 CPU: 10976.4, 0.022789/step Wall: 10976.4, 0.022789/step, 34.9494 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1738000 6471.7569 12359.1793 4976.9462 249.8834 -113032.9034 988.1777 0.6502 0.0000 35457.3505 -52528.9591 310.6553 -87986.3097 -52336.3066 311.5519 -12342.0543 -124.7495 454815.6348 -24.5920 -28.7013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1738000 WRITING COORDINATES TO DCD FILE AT STEP 1738000 WRITING COORDINATES TO RESTART FILE AT STEP 1738000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1738000 FINISHED WRITING RESTART VELOCITIES SMD 1738100 -18.0341 -3.58547 -12.134 0 -0 45.5161 PRESSURE: 1738100 -11663.7 -53.6415 107.845 -53.6415 -11440.7 217.395 112.915 224.475 -13541.3 GPRESSURE: 1738100 799.81 48.1575 -80.378 -168.886 1084.62 209.236 -134.413 176.147 -1178.74 PRESSAVG: 1738100 816.004 42.3741 12.319 42.3741 585.282 166.117 13.1939 172.107 -1365.93 GPRESSAVG: 1738100 823.628 46.6725 14.9182 38.0166 580.499 153.187 1.13458 167.8 -1362.46 ENERGY: 1738100 6449.3621 12206.2967 5074.1094 241.2988 -113406.4736 1260.1779 1.6039 0.0000 35748.7689 -52424.8559 313.2085 -88173.6248 -52237.7157 311.8717 -12215.2215 235.2302 454578.4883 11.7843 13.8885 SMD 1738200 -17.6426 -3.75627 -12.364 0 -0 125.056 PRESSURE: 1738200 -11309.8 520.703 -67.3539 520.703 -11812.8 293.207 -59.4553 291.695 -12924.2 GPRESSURE: 1738200 768.19 346.714 -43.7014 405.916 612.614 373.281 22.2555 191.108 -969.637 PRESSAVG: 1738200 805.334 42.9628 43.6055 42.9628 464.515 6.82468 52.128 8.88107 -1293.31 GPRESSAVG: 1738200 802.363 51.7855 38.1785 45.5177 464.361 16.0785 55.8344 1.64471 -1291.51 ENERGY: 1738200 6461.0986 12251.8089 5037.4728 256.0727 -112997.1055 1159.1812 0.8907 0.0000 35382.2041 -52448.3766 309.9969 -87830.5807 -52254.7440 311.1638 -12015.6303 137.0556 455968.7240 -7.8204 -8.2610 SMD 1738300 -17.0336 -3.65252 -12.1161 0 -0 38.6029 PRESSURE: 1738300 -10921.4 -43.69 55.1853 -43.69 -11254 120.297 68.0421 121.611 -13329.2 GPRESSURE: 1738300 1189.41 -244.831 -62.3729 23.6772 685.083 106.248 32.814 153.849 -1437.3 PRESSAVG: 1738300 852.077 148.751 40.5711 148.751 516.402 65.2088 51.3691 65.2377 -1397.62 GPRESSAVG: 1738300 837.25 133.228 35.488 146.798 517.672 57.2283 46.0393 81.7111 -1394.56 ENERGY: 1738300 6521.7219 12174.8703 5067.1811 247.7468 -113113.1753 1239.3407 2.3360 0.0000 35355.2741 -52504.7044 309.7609 -87859.9785 -52317.9443 309.9624 -11834.8676 145.7315 456270.9944 -9.7135 -13.2120 SMD 1738400 -17.287 -3.53133 -12.2244 0 -0 75.8722 PRESSURE: 1738400 -10833.9 264.955 559.077 264.955 -11064.8 33.2484 571.041 29.4378 -13400.7 GPRESSURE: 1738400 1034.82 267.356 269.44 143.5 912.218 9.82066 471.156 -109.261 -1434.54 PRESSAVG: 1738400 801.25 27.7643 113.214 27.7643 629.883 36.8407 125.59 36.1656 -1473.7 GPRESSAVG: 1738400 812.473 39.8712 101.64 34.4691 635.301 43.3374 137.274 21.8676 -1476.03 ENERGY: 1738400 6415.6308 12301.9395 5010.8614 230.9045 -113103.9423 1231.8320 1.4167 0.0000 35443.1030 -52468.2543 310.5304 -87911.3574 -52280.1359 310.8231 -11766.4741 170.8325 455536.1828 -14.1893 -9.4206 SMD 1738500 -17.3421 -3.36085 -11.9752 0 0 -11.0577 PRESSURE: 1738500 -11083.3 174.678 363.053 174.678 -11431.7 -148.225 368.62 -156.243 -13843.3 GPRESSURE: 1738500 880.326 6.62908 307.053 -15.5024 624.966 -73.1307 40.2102 114.148 -1634.59 PRESSAVG: 1738500 778.097 119.183 40.8649 119.183 637.248 67.4327 49.0221 59.9493 -1452.97 GPRESSAVG: 1738500 781.098 110.488 55.3995 122.568 633.982 67.4508 41.9163 60.109 -1453.22 ENERGY: 1738500 6431.2249 12334.7362 5064.1308 257.3017 -113162.9802 1103.0126 1.1316 0.0000 35540.6969 -52430.7454 311.3855 -87971.4424 -52245.3429 311.2415 -12119.4473 -43.0979 455920.2549 -12.5410 -12.7148 SMD 1738600 -17.5075 -3.28005 -11.9606 0 0 -16.4724 PRESSURE: 1738600 -11416 -270.342 27.4003 -270.342 -11760.9 0.574774 33.1657 -2.14644 -13950.4 GPRESSURE: 1738600 561.662 -250.849 -4.41116 -230.07 578.188 -143.669 101.431 4.23587 -1615.07 PRESSAVG: 1738600 750.961 84.305 100.303 84.305 608.518 123.064 106.297 120.142 -1339.66 GPRESSAVG: 1738600 748.75 90.7312 101.791 78.9406 607.295 111.97 110.638 129.429 -1334.69 ENERGY: 1738600 6480.2781 12137.4614 5029.9835 249.3246 -113417.5875 1330.7206 1.6090 0.0000 35728.5217 -52459.6887 313.0311 -88188.2104 -52266.1285 311.4183 -12375.7427 -158.4062 455557.3023 6.6052 7.1193 SMD 1738700 -17.4187 -3.46439 -12.361 0 -0 122.291 PRESSURE: 1738700 -11187.4 -9.67791 -198.405 -9.67791 -11444.5 139.408 -199.505 130.615 -13991.9 GPRESSURE: 1738700 464.075 9.60714 -135.259 82.8766 845.067 118.109 -73.9888 68.5389 -1721.16 PRESSAVG: 1738700 815.419 60.4317 48.6066 60.4317 691.128 88.9789 50.7951 80.6957 -1496.82 GPRESSAVG: 1738700 818.023 57.967 49.198 63.2302 692.804 100.916 45.9724 87.4779 -1495.95 ENERGY: 1738700 6281.6804 12271.1332 5052.7748 242.4746 -113033.3006 1212.7370 1.0488 0.0000 35512.5090 -52458.9428 311.1385 -87971.4518 -52263.3446 311.5654 -12207.9337 -137.3393 455941.1253 3.2433 4.9605 SMD 1738800 -16.9448 -4.20831 -12.0461 0 -0 12.5479 PRESSURE: 1738800 -11375 96.9544 -218.095 96.9544 -11518.1 89.3834 -218.509 81.6279 -13762.7 GPRESSURE: 1738800 524.211 95.9246 -170.088 151.532 844.035 6.88424 -124.692 105.206 -1638.61 PRESSAVG: 1738800 699.187 -2.34129 -77.4337 -2.34129 584.719 -7.42785 -80.3561 -17.1315 -1331.21 GPRESSAVG: 1738800 699.533 5.26737 -74.7903 0.780985 582.818 -6.8525 -73.2243 -23.1263 -1331.33 ENERGY: 1738800 6454.3191 12238.8848 5048.7819 239.8172 -112987.6120 1230.1449 1.2736 0.0000 35366.1789 -52408.2115 309.8565 -87774.3904 -52222.9796 311.0283 -12218.5924 -90.1207 456046.3239 -15.7687 -16.3251 SMD 1738900 -16.5602 -4.40763 -11.7582 0 0 -87.8112 PRESSURE: 1738900 -11311.6 -188.504 -137.513 -188.504 -11247.4 -91.4738 -136.743 -100.324 -13366.9 GPRESSURE: 1738900 789.032 -0.820187 -55.6173 55.379 915.939 -8.19944 -216.872 -168.872 -1359.52 PRESSAVG: 1738900 699.131 -11.9838 28.7292 -11.9838 758.788 172.721 30.1576 163.977 -1392.42 GPRESSAVG: 1738900 695.407 -10.2298 34.3693 -15.8651 759.18 168.522 16.8996 161.126 -1388.29 ENERGY: 1738900 6434.6486 12263.5209 5009.9885 240.5024 -112981.6544 1275.2033 1.7173 0.0000 35292.1934 -52463.8799 309.2082 -87756.0733 -52279.1512 311.8338 -11975.3201 115.1497 457542.9277 21.8329 22.0985 SMD 1739000 -17.009 -3.80876 -12.1323 0 -0 41.7895 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1739000 -11634.1 -341.338 -101.875 -341.338 -11811.4 122.966 -102.691 112.897 -13816 GPRESSURE: 1739000 311.971 -215.281 -156.432 -96.9016 309.09 118.418 -44.5684 -34.7945 -1795.68 PRESSAVG: 1739000 638.501 -16.3636 6.17562 -16.3636 620.263 107.406 7.87363 95.5355 -1291.22 GPRESSAVG: 1739000 646.873 -24.2031 -8.90931 -23.259 619.54 114.357 25.8667 96.9612 -1303.6 TIMING: 1739000 CPU: 10999.2, 0.0228261/step Wall: 10999.2, 0.0228261/step, 35 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1739000 6384.5820 12163.0551 5062.2923 233.8120 -113004.4174 1160.2492 1.0100 0.0000 35514.9863 -52484.4304 311.1602 -87999.4167 -52295.1882 310.7058 -12420.5094 -391.5384 457687.8630 -10.8186 -12.3968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1739000 WRITING COORDINATES TO DCD FILE AT STEP 1739000 WRITING COORDINATES TO RESTART FILE AT STEP 1739000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1739000 FINISHED WRITING RESTART VELOCITIES SMD 1739100 -17.1609 -4.01469 -12.437 0 -0 147.284 PRESSURE: 1739100 -11103.4 293.121 49.846 293.121 -11683 128.524 50.173 117.007 -12858.9 GPRESSURE: 1739100 830.072 179.057 108.822 159.403 624.936 64.7193 -41.9757 90.7637 -956.302 PRESSAVG: 1739100 693.676 -6.16741 28.1085 -6.16741 597.683 195.661 29.5326 185.111 -1207.68 GPRESSAVG: 1739100 689.867 -18.0059 32.679 -5.20258 597.522 191.033 21.3592 183.879 -1205.42 ENERGY: 1739100 6361.3204 12285.7962 5039.9389 263.7121 -113109.1320 1096.6806 0.6265 0.0000 35645.8898 -52415.1674 312.3071 -88061.0572 -52222.1402 310.7512 -11881.7822 166.2350 456902.7786 27.8926 27.3245 SMD 1739200 -17.5651 -4.12483 -12.2737 0 -0 90.2193 PRESSURE: 1739200 -11472.8 -83.4377 -123.537 -83.4377 -11482.8 23.3661 -127.064 15.4873 -12885 GPRESSURE: 1739200 703.663 -82.3661 103.141 -14.8027 748.957 -33.3414 49.3374 -0.498104 -1051.23 PRESSAVG: 1739200 651.544 -34.4225 78.4687 -34.4225 633.945 172.462 77.7812 160.21 -1336.43 GPRESSAVG: 1739200 654.39 -29.8908 76.4027 -31.3193 636.673 176.101 79.1182 157.719 -1339.21 ENERGY: 1739200 6420.6111 12290.9781 4974.3097 253.4023 -113214.7446 1202.0472 1.2291 0.0000 35646.0881 -52426.0790 312.3089 -88072.1671 -52236.1637 311.2619 -11946.8591 133.7974 455353.2831 -16.9798 -16.0494 LDB: ============= START OF LOAD BALANCING ============== 11011.5 LDB: ============== END OF LOAD BALANCING =============== 11011.5 SMD 1739300 -17.5839 -4.01402 -12.0753 0 -0 20.9355 PRESSURE: 1739300 -11733 186.413 -22.8651 186.413 -11791.2 291.286 -21.382 272.976 -13603.6 GPRESSURE: 1739300 376.923 -121.316 -85.7247 42.585 490.631 248.508 139.064 222.688 -1649.45 PRESSAVG: 1739300 690.195 55.0445 -56.2591 55.0445 706.755 202.528 -56.1396 189.477 -1358.72 GPRESSAVG: 1739300 693.798 55.8012 -53.8783 51.9567 700.614 192.78 -55.8168 187.419 -1355.08 ENERGY: 1739300 6555.4432 12326.7551 4976.0122 255.7391 -113061.6938 1121.3273 1.2287 0.0000 35454.1700 -52371.0183 310.6274 -87825.1883 -52188.2139 311.0252 -12375.9388 -260.6318 456145.5154 12.7449 13.1110 LDB: ============= START OF LOAD BALANCING ============== 11013.7 LDB: TIME 11013.7 LOAD: AVG 1.50919 MAX 1.55801 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22823 LDB: TIME 11013.7 LOAD: AVG 1.50919 MAX 1.55801 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22823 LDB: ============== END OF LOAD BALANCING =============== 11013.7 SMD 1739400 -17.4055 -3.46389 -12.9083 0 -0 309.978 PRESSURE: 1739400 -11307.5 71.2196 -351.691 71.2196 -11532.2 379.527 -354.361 374.916 -12719.8 GPRESSURE: 1739400 988.112 -191.881 -125.832 -38.9868 763.432 178.908 -133.284 297.183 -593.81 PRESSAVG: 1739400 700.423 -27.6422 -16.1323 -27.6422 638.38 9.30401 -15.8931 0.199938 -1251.53 GPRESSAVG: 1739400 695.914 -31.6717 -19.5983 -15.8781 642.217 20.7724 -17.9094 -1.78448 -1248.62 ENERGY: 1739400 6499.5725 12304.9475 4995.9862 249.2593 -112850.4868 1036.9054 1.3153 0.0000 35448.4286 -52314.0720 310.5771 -87762.5005 -52129.8603 311.6482 -11853.1598 385.9116 456594.7470 29.0917 29.8372 SMD 1739500 -17.6691 -3.39496 -12.8649 0 -0 294.569 PRESSURE: 1739500 -11850.2 186.265 -262.091 186.265 -11450.4 509.655 -258.226 520.51 -13150.6 GPRESSURE: 1739500 587.68 77.3381 -76.747 114.26 637.578 347.979 -127.037 341.972 -1196.45 PRESSAVG: 1739500 564.224 4.83547 -52.5189 4.83547 665.001 134.105 -53.8859 138.18 -1262.84 GPRESSAVG: 1739500 564 13.365 -44.8092 -10.3583 661.019 126.155 -55.4632 144.43 -1261.11 ENERGY: 1739500 6575.2329 12258.1193 5006.6321 265.2150 -113055.2857 1183.8318 0.9821 0.0000 35507.1040 -52258.1684 311.0912 -87765.2724 -52071.7792 311.5619 -12150.4305 9.6011 456563.9509 -11.2062 -12.0299 SMD 1739600 -18.0572 -3.12809 -12.3071 0 -0 100.434 PRESSURE: 1739600 -11201.6 -8.13377 175.795 -8.13377 -11793.2 231.368 185.048 237.658 -13211.6 GPRESSURE: 1739600 1009.02 -29.0734 120.216 115.098 489.957 154.717 133.104 251.146 -1413.33 PRESSAVG: 1739600 628.866 65.2532 -46.8824 65.2532 696.097 192.169 -42.391 202.522 -1283.18 GPRESSAVG: 1739600 626.389 73.6318 -56.1251 75.9569 702.972 199.961 -27.7046 198.165 -1287.76 ENERGY: 1739600 6394.7987 12308.6882 5057.5879 232.6222 -113122.1740 1146.6773 0.3690 0.0000 35703.4429 -52277.9878 312.8114 -87981.4307 -52089.5600 312.0999 -12068.7911 28.5488 456512.0320 13.9269 13.8664 SMD 1739700 -17.6418 -3.19614 -12.4903 0 -0 163.738 PRESSURE: 1739700 -11568.6 11.3311 -188.698 11.3311 -12013.9 370.253 -197.578 382.457 -13412.2 GPRESSURE: 1739700 615.111 139.205 -157.38 58.6897 388.972 328.56 -184.766 176.4 -1436.16 PRESSAVG: 1739700 750.866 26.9404 30.3396 26.9404 644.556 62.5463 25.3577 73.6663 -1413.89 GPRESSAVG: 1739700 746.695 19.3388 34.0048 17.4614 639.15 56.3207 20.5963 80.2508 -1413.42 ENERGY: 1739700 6418.1739 12352.4733 5040.4497 233.2496 -112972.0985 1110.0137 0.9442 0.0000 35463.5007 -52353.2935 310.7091 -87816.7942 -52169.0046 311.8771 -12331.5755 -144.0240 456838.0628 -6.1570 -9.1905 SMD 1739800 -17.1927 -3.64453 -12.2095 0 -0 65.8253 PRESSURE: 1739800 -11538.7 -4.91123 61.7903 -4.91123 -11770.5 -44.4454 64.8443 -26.9142 -13397.6 GPRESSURE: 1739800 413.146 155.539 98.2918 126.31 580.38 4.78547 35.9936 102.856 -1274.07 PRESSAVG: 1739800 639.669 12.6847 114.919 12.6847 615.844 98.189 112.054 113.702 -1344.52 GPRESSAVG: 1739800 639.311 18.6722 118.065 14.4907 618.506 107.742 117.63 108.382 -1346.02 ENERGY: 1739800 6525.5740 12350.5280 5068.4727 246.7489 -113256.5130 1267.6334 1.8722 0.0000 35448.6992 -52346.9846 310.5795 -87795.6839 -52161.4183 311.3454 -12235.6069 -93.5153 455973.1994 -29.6699 -29.4020 SMD 1739900 -17.0917 -4.31138 -12.0332 0 -0 4.22256 PRESSURE: 1739900 -11142.1 128.385 203.88 128.385 -11364.8 6.28043 205.816 24.0239 -13654.7 GPRESSURE: 1739900 824.017 257.726 76.8443 245.636 918.719 290.048 -1.43704 103.802 -1426.52 PRESSAVG: 1739900 674.65 98.5988 112.617 98.5988 587.968 100.786 116.08 117.378 -1347.61 GPRESSAVG: 1739900 682.141 76.0786 113.775 111.026 580.244 88.9333 111.026 122.887 -1344.42 ENERGY: 1739900 6393.7872 12184.4363 5053.5933 243.5192 -112949.6791 1112.5483 1.2682 0.0000 35483.4942 -52477.0324 310.8843 -87960.5265 -52285.2165 311.3777 -12053.8403 105.4056 456424.3527 -28.3315 -27.3448 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1740000 -17.4017 -3.99392 -12.4017 0 -0 131.918 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1740000 -11508.5 -0.633032 -50.6221 -0.633032 -12173 13.5453 -49.323 34.7305 -13651.4 GPRESSURE: 1740000 795.685 -44.5651 -18.4889 130.028 418.427 26.8416 2.42692 46.9863 -1419.19 PRESSAVG: 1740000 674.802 63.2436 -23.0468 63.2436 611.166 45.2337 -24.7686 64.3359 -1267.85 GPRESSAVG: 1740000 671.881 80.6443 -26.8407 48.841 615.138 40.0133 -28.4975 70.1603 -1262.36 TIMING: 1740000 CPU: 11022.1, 0.0228112/step Wall: 11022.1, 0.0228112/step, 34.9709 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740000 6438.3432 12237.2059 5043.7988 267.3719 -113058.1853 1199.3888 1.5771 0.0000 35370.0304 -52500.4691 309.8902 -87870.4995 -52318.2317 310.6573 -12444.2777 -68.3580 455554.1852 6.0400 8.2196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1740000 WRITING COORDINATES TO DCD FILE AT STEP 1740000 WRITING COORDINATES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART VELOCITIES SMD 1740100 -18.0409 -3.8121 -12.0182 0 0 -1.65626 PRESSURE: 1740100 -11686 46.3081 -172.364 46.3081 -12020.4 -38.6488 -167.04 -19.9993 -13631.7 GPRESSURE: 1740100 871.977 -44.2918 -197.607 101.657 582.972 -45.5327 -20.1362 3.06035 -1538.66 PRESSAVG: 1740100 758.215 75.3931 -25.2021 75.3931 641.198 43.1307 -22.6641 62.9195 -1355.15 GPRESSAVG: 1740100 753.592 75.0667 -34.0383 64.8187 650.37 45.1563 -13.3531 58.5435 -1367.71 ENERGY: 1740100 6584.9882 12279.5683 5019.3115 246.0899 -113163.6032 1194.0821 2.4654 0.0000 35337.6102 -52499.4878 309.6062 -87837.0980 -52320.2764 311.4094 -12446.0101 -27.9024 456421.3064 14.7539 12.0854 SMD 1740200 -18.2049 -3.61461 -11.9967 0 0 -9.49198 PRESSURE: 1740200 -11101.8 10.8556 64.7432 10.8556 -11494.6 -65.1645 72.1901 -54.1587 -13609.5 GPRESSURE: 1740200 954.946 -49.9215 64.804 57.3333 687.993 -144.426 227.796 -21.0312 -1433.3 PRESSAVG: 1740200 702.461 115.463 -19.3235 115.463 702.49 -62.7688 -11.0969 -50.9869 -1393.86 GPRESSAVG: 1740200 707.999 112.784 -15.4584 126.1 687.786 -57.276 -31.1696 -55.0906 -1393.63 ENERGY: 1740200 6549.3913 12219.6640 5087.7556 262.4543 -112908.9998 1098.2934 1.4460 0.0000 35170.1259 -52519.8694 308.1388 -87689.9953 -52336.1989 311.0026 -12068.6002 69.8796 456361.9832 3.6961 0.7172 SMD 1740300 -17.9583 -3.94837 -12.0591 0 -0 11.8515 PRESSURE: 1740300 -11311 -52.191 -12.1737 -52.191 -12117.5 -371.851 -4.74569 -355.411 -13154 GPRESSURE: 1740300 587.407 -26.4366 -132.679 -61.4464 200.522 -239.758 -97.2071 -81.1263 -1302.94 PRESSAVG: 1740300 616.734 105.572 -17.8936 105.572 552.81 -14.5292 -11.1377 -1.15671 -1274.46 GPRESSAVG: 1740300 609.384 96.071 -17.3736 117.08 560.943 -0.514833 -0.279527 -6.26716 -1266.5 ENERGY: 1740300 6417.0444 12157.4777 4999.8938 254.3766 -112989.7096 1099.3272 1.6959 0.0000 35540.8597 -52519.0342 311.3869 -88059.8939 -52329.1406 310.3141 -12194.1552 -171.6711 456024.3604 -34.9727 -32.0575 SMD 1740400 -17.5945 -4.48246 -12.3734 0 -0 120.671 PRESSURE: 1740400 -11374.1 246.484 111.735 246.484 -11437.5 -126.37 115.074 -96.4783 -12971.1 GPRESSURE: 1740400 680.342 33.7954 19.7798 81.978 726.097 -27.283 34.2518 127.871 -1207.7 PRESSAVG: 1740400 774.042 82.6295 -74.9745 82.6295 579.757 -63.0724 -73.4922 -43.059 -1387.04 GPRESSAVG: 1740400 780.437 97.94 -71.3079 70.3422 583.49 -69.1615 -71.5959 -47.9061 -1389.15 ENERGY: 1740400 6436.6410 12377.4337 5006.3936 253.9333 -113137.7163 1107.3716 2.8462 0.0000 35398.8456 -52554.2513 310.1427 -87953.0968 -52372.5036 311.1728 -11927.5504 66.2476 455224.0090 -11.0815 -8.4069 SMD 1740500 -17.1674 -4.44677 -12.315 0 -0 100.06 PRESSURE: 1740500 -11699.3 163.639 -6.80926 163.639 -11381.4 -230.339 -2.23055 -210.584 -13455.8 GPRESSURE: 1740500 568.209 131.699 6.93877 -84.0387 563.963 -64.4573 -87.4114 171.434 -1232.93 PRESSAVG: 1740500 662.583 49.7474 -53.1315 49.7474 649.042 -28.4736 -48.166 -2.5703 -1330.48 GPRESSAVG: 1740500 672.672 33.3267 -37.7857 51.6725 642.052 -27.1698 -59.8783 4.58381 -1337.93 ENERGY: 1740500 6448.3380 12267.9934 5003.4158 267.7405 -113128.7818 1046.7415 1.7193 0.0000 35496.0134 -52596.8200 310.9940 -88092.8333 -52407.4003 310.7519 -12178.8352 -33.5847 456065.2464 -6.2836 -7.7344 SMD 1740600 -17.4419 -3.85768 -12.2539 0 -0 78.4595 PRESSURE: 1740600 -11580.7 156.517 -66.9963 156.517 -11476 -266.113 -67.4617 -252.983 -13434.1 GPRESSURE: 1740600 1076.06 256.376 -196.718 206.914 946.917 -181.973 43.914 -287.892 -1171.36 PRESSAVG: 1740600 635.53 128.281 -20.7112 128.281 742.789 -83.5307 -18.9535 -70.5934 -1357.15 GPRESSAVG: 1740600 636.291 135.221 -32.8788 135.101 744.601 -92.3397 -9.37337 -70.2148 -1345.74 ENERGY: 1740600 6463.4437 12232.1156 4962.8473 266.7025 -113276.3525 1182.9748 1.7687 0.0000 35587.9390 -52578.5610 311.7994 -88166.4999 -52395.0143 311.1549 -12163.5724 283.8741 455515.4746 7.0573 11.7167 SMD 1740700 -17.7421 -3.54779 -12.3765 0 -0 120.723 PRESSURE: 1740700 -11974.8 -44.7445 -80.1114 -44.7445 -12006.7 103.046 -85.2755 117.537 -13183.9 GPRESSURE: 1740700 220.116 -79.3382 5.15934 38.8501 534.946 -136.897 126.485 144.622 -952.571 PRESSAVG: 1740700 701.883 47.6477 -54.0899 47.6477 706.344 -11.7479 -56.5188 0.802213 -1369.22 GPRESSAVG: 1740700 691.851 43.9098 -52.491 50.9532 710.83 -3.93339 -53.3852 4.74255 -1368.46 ENERGY: 1740700 6418.7291 12265.3993 5023.5102 247.5030 -113018.6078 985.8748 1.6044 0.0000 35577.5277 -52498.4593 311.7082 -88075.9870 -52309.9567 310.8916 -12388.4587 -65.8363 456294.7661 13.0009 11.4064 SMD 1740800 -17.95 -3.27046 -12.8206 0 -0 274.662 PRESSURE: 1740800 -12017.5 -205.736 -275.321 -205.736 -12082.2 -27.1511 -287.05 -7.74157 -14074.3 GPRESSURE: 1740800 368.764 -169.284 -116.58 -335.734 431.812 -111.045 -168.51 -62.4464 -1847.88 PRESSAVG: 1740800 718.031 17.901 72.7097 17.901 660.777 -88.9243 63.2449 -70.0214 -1468.7 GPRESSAVG: 1740800 716.266 29.7861 62.7137 1.24305 652.852 -82.944 58.4441 -74.4894 -1478.25 ENERGY: 1740800 6488.7971 12348.8956 5028.3952 247.8132 -112910.4583 1038.7745 1.4702 0.0000 35311.9070 -52444.4054 309.3810 -87756.3124 -52261.1528 310.9387 -12724.6642 -349.1016 457199.9169 -29.9652 -36.3784 SMD 1740900 -18.0482 -3.51166 -12.5616 0 -0 184.328 PRESSURE: 1740900 -11371.1 -347.016 39.7577 -347.016 -11740.8 -8.94203 26.8819 14.7087 -13842 GPRESSURE: 1740900 806.158 -42.1729 -117.287 -82.3675 588.667 -145.872 -27.2531 82.215 -1785.88 PRESSAVG: 1740900 768.023 3.33389 -27.8924 3.33389 735.936 -123.637 -40.046 -100.493 -1435.59 GPRESSAVG: 1740900 774.608 -9.48497 -20.7391 11.3762 730.812 -124.614 -44.7135 -97.208 -1438.59 ENERGY: 1740900 6504.3371 12312.6190 5026.0321 253.7536 -112798.4982 928.3954 2.3207 0.0000 35345.0956 -52425.9448 309.6717 -87771.0404 -52245.0791 311.3606 -12317.9647 -130.3509 456596.8361 22.7884 22.2754 SMD 1741000 -17.6215 -3.84028 -12.4027 0 -0 128.785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1741000 -11684.4 176.024 163.885 176.024 -11587.5 346.586 156.182 359.186 -13981.7 GPRESSURE: 1741000 151.47 302.725 21.3399 257.177 352.985 146.004 70.1983 228.293 -2010.06 PRESSAVG: 1741000 718.367 94.1701 49.5655 94.1701 651.204 -9.47263 40.6351 10.1745 -1407.12 GPRESSAVG: 1741000 706.312 104.45 55.2412 94.7725 659.189 -17.4549 39.1834 3.93835 -1406.43 TIMING: 1741000 CPU: 11044.9, 0.0228465/step Wall: 11044.9, 0.0228465/step, 35.0186 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1741000 6396.3633 12228.2782 4996.3249 269.7345 -112774.5982 976.7794 2.3272 0.0000 35386.4206 -52518.3700 310.0338 -87904.7906 -52327.0283 310.9985 -12417.8543 -501.8696 456951.9229 -12.5176 -13.6425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1741000 WRITING COORDINATES TO DCD FILE AT STEP 1741000 WRITING COORDINATES TO RESTART FILE AT STEP 1741000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1741000 FINISHED WRITING RESTART VELOCITIES SMD 1741100 -17.0402 -3.56514 -12.5132 0 -0 166.806 PRESSURE: 1741100 -11173 192.468 -12.6988 192.468 -11214.4 -129.44 -19.7207 -108.171 -13056.3 GPRESSURE: 1741100 905.746 208.56 24.9055 58.1963 798.475 -118.701 -91.3791 44.7743 -1051.83 PRESSAVG: 1741100 767.828 72.293 97.485 72.293 701.484 -86.6171 90.2149 -68.9928 -1441.52 GPRESSAVG: 1741100 768.591 66.4153 98.6288 59.8302 700.873 -92.3466 92.606 -63.3529 -1435.14 ENERGY: 1741100 6508.9320 12220.3087 5037.6736 259.5103 -113034.2188 1153.8060 2.9485 0.0000 35377.2865 -52473.7532 309.9538 -87851.0397 -52289.0030 310.3057 -11814.5471 217.4635 456166.2599 9.2642 11.4407 SMD 1741200 -17.6013 -3.51017 -12.1476 0 -0 39.4594 PRESSURE: 1741200 -10976.7 60.1042 -259.607 60.1042 -10954.9 -42.707 -259.381 -31.0001 -13341.5 GPRESSURE: 1741200 1084.37 -84.1609 -216.351 -187.255 975.638 21.4633 -38.0073 -36.0164 -948.633 PRESSAVG: 1741200 676.192 29.991 50.6807 29.991 612.232 -46.4646 47.0546 -30.11 -1312.55 GPRESSAVG: 1741200 679.672 27.9898 44.3371 45.806 617.687 -35.1016 61.0561 -25.8238 -1307.24 ENERGY: 1741200 6384.2354 12306.2553 5075.0210 248.4542 -112891.3297 1088.9616 2.4940 0.0000 35280.1686 -52505.7396 309.1029 -87785.9082 -52317.0279 310.7327 -11757.7074 370.4570 456230.7240 -8.0418 -3.2927 SMD 1741300 -17.9517 -4.02186 -11.6914 0 0 -119.372 PRESSURE: 1741300 -11247.1 361.812 205.501 361.812 -11102.6 115.162 204.108 127.347 -13477.4 GPRESSURE: 1741300 1173.28 73.6546 83.0035 -82.2026 866.995 259.931 -2.75632 -70.2825 -1233.08 PRESSAVG: 1741300 754.483 65.7438 44.8047 65.7438 749.264 -15.0347 42.3027 -3.33284 -1448.18 GPRESSAVG: 1741300 758.489 67.561 45.6062 64.3632 749.244 -30.2334 28.659 -5.96005 -1455.8 ENERGY: 1741300 6451.6430 12283.5019 5006.8595 230.7297 -113315.6362 1236.4804 2.5130 0.0000 35641.2153 -52462.6934 312.2662 -88103.9088 -52262.5015 311.0549 -11942.3738 269.0668 455081.1324 18.5224 17.3123 SMD 1741400 -17.6521 -4.28293 -11.9654 0 0 -24.5209 PRESSURE: 1741400 -12080.6 106.98 141.917 106.98 -12191.3 -45.0777 149.03 -31.6673 -14133.5 GPRESSURE: 1741400 266.339 -10.247 69.2591 -187.287 136.979 -28.8456 95.3481 29.2203 -1909.33 PRESSAVG: 1741400 709.402 22.5949 81.1578 22.5949 731.11 -59.0838 83.8992 -45.5539 -1308.36 GPRESSAVG: 1741400 708.871 27.9018 76.5512 28.8543 727.657 -51.4493 85.1649 -37.8987 -1312.96 ENERGY: 1741400 6444.7271 12302.4772 5019.5548 273.1605 -113120.4121 1100.2972 2.2386 0.0000 35530.3385 -52447.6182 311.2947 -87977.9568 -52255.0130 311.4760 -12801.7754 -502.0027 456234.4932 44.0516 41.1903 SMD 1741500 -17.2079 -4.67444 -12.5725 0 -0 186.035 PRESSURE: 1741500 -11506.5 159.409 166.04 159.409 -11748.3 -90.6984 164.582 -66.2907 -13516.3 GPRESSURE: 1741500 627.211 247.631 109.115 253.034 655.544 -101.207 -59.3762 -29.4943 -1293.46 PRESSAVG: 1741500 752.037 97.3614 35.827 97.3614 657.537 -24.0376 37.1066 -6.00818 -1405.34 GPRESSAVG: 1741500 739.006 102.278 32.4827 90.0801 666.64 -27.0318 38.6127 -14.2286 -1405.05 ENERGY: 1741500 6416.2723 12345.7394 5054.9972 253.6066 -112962.8325 1100.1424 1.7519 0.0000 35315.1026 -52475.2202 309.4090 -87790.3227 -52284.8714 311.0001 -12257.0129 -3.5678 455827.5279 1.4126 0.1995 SMD 1741600 -17.2396 -4.43174 -11.8694 0 0 -58.5661 PRESSURE: 1741600 -11129.6 100.336 -49.5366 100.336 -10550.1 -145.122 -43.6982 -129.605 -12427.2 GPRESSURE: 1741600 961.092 95.474 137.914 188.592 1180.31 -62.8574 -150.899 -34.096 -641.627 PRESSAVG: 1741600 651.53 129.901 -7.24055 129.901 732.623 13.654 -3.10693 30.0522 -1335.64 GPRESSAVG: 1741600 663.76 127.513 5.57535 138.605 710.333 20.4591 -5.72673 25.557 -1331.78 ENERGY: 1741600 6520.5431 12270.0455 5029.7342 266.6355 -113084.2428 1210.6293 1.1580 0.0000 35245.1431 -52540.3542 308.7960 -87785.4973 -52357.9390 310.6467 -11368.9467 499.9241 456191.3879 16.1716 14.1031 SMD 1741700 -17.2162 -3.5836 -12.0383 0 0 -0.244762 PRESSURE: 1741700 -11491.7 -59.3206 -421.618 -59.3206 -11624 122.911 -417.673 140.345 -13060.8 GPRESSURE: 1741700 714.268 -109.311 -276.341 -40.9425 318.621 230.746 -405.404 126.051 -1159.77 PRESSAVG: 1741700 649.864 68.8668 -2.06134 68.8668 581.189 -3.79218 3.75926 17.1931 -1241.2 GPRESSAVG: 1741700 656.297 71.9997 -10.9925 44.3124 590.091 1.44981 5.92812 13.2362 -1248.84 ENERGY: 1741700 6439.3959 12287.0710 5035.1816 249.5242 -113091.0274 1130.2263 1.2194 0.0000 35484.5481 -52463.8610 310.8935 -87948.4091 -52277.9605 310.7324 -12058.8300 -42.2942 455379.6452 -3.3831 -0.8158 SMD 1741800 -17.144 -3.30642 -12.706 0 -0 231.352 PRESSURE: 1741800 -11348 183.499 -114.23 183.499 -11246.3 51.3824 -111.903 74.3107 -13293.6 GPRESSURE: 1741800 672.316 352.527 -40.3646 203.865 671.651 117.448 -29.8219 131.308 -1475.26 PRESSAVG: 1741800 633.66 83.8191 -138.832 83.8191 682.203 -53.7756 -136.262 -33.7076 -1256.53 GPRESSAVG: 1741800 624.294 67.5179 -138.245 108.314 692.787 -59.134 -137.97 -31.9829 -1258.55 ENERGY: 1741800 6436.6156 12356.9561 5019.7472 256.4041 -113037.4337 1016.5606 2.3487 0.0000 35469.4078 -52479.3937 310.7609 -87948.8015 -52292.7548 312.1177 -11962.6108 -43.7644 457550.0965 19.7772 19.5096 SMD 1741900 -17.207 -3.43666 -12.5782 0 -0 186.62 PRESSURE: 1741900 -11222.7 125.457 -7.86341 125.457 -11564.6 194.881 -8.4355 212.912 -13240.9 GPRESSURE: 1741900 651.11 -162.844 -76.6921 96.6409 478.825 146.204 -91.6871 314.935 -1474.71 PRESSAVG: 1741900 546.039 167.183 -43.3505 167.183 712.623 64.2705 -42.3858 84.5403 -1127.25 GPRESSAVG: 1741900 549.186 174.424 -37.3499 158.045 701.944 64.9504 -34.2302 83.4415 -1114.58 ENERGY: 1741900 6432.8075 12311.9344 5031.2484 243.4631 -113068.3621 1157.0284 2.0091 0.0000 35440.0212 -52449.8501 310.5034 -87889.8713 -52255.3864 310.9202 -12009.4101 -114.9255 457457.1935 43.8026 45.5179 SMD 1742000 -18.0599 -3.29347 -12.1692 0 -0 44.2028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1742000 -11377 33.3958 215.146 33.3958 -11496.4 38.6984 221.739 49.1829 -13371.3 GPRESSURE: 1742000 764.557 95.0154 -54.9682 -0.229031 740.678 -20.4187 188.248 30.0979 -1429.24 PRESSAVG: 1742000 526.398 72.6721 52.1334 72.6721 633.018 41.2847 54.9026 55.0647 -1191.7 GPRESSAVG: 1742000 538.471 77.3562 47.1318 69.1269 636.977 54.053 38.8475 57.6953 -1199.72 TIMING: 1742000 CPU: 11067.7, 0.0228423/step Wall: 11067.7, 0.0228423/step, 35.0058 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1742000 6435.5362 12249.4991 5028.0300 251.0028 -113044.0839 1078.1887 2.3146 0.0000 35507.8409 -52491.6716 311.0976 -87999.5125 -52302.7773 310.9925 -12081.5577 25.3330 456390.4969 -10.7615 -8.0897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1742000 WRITING COORDINATES TO DCD FILE AT STEP 1742000 WRITING COORDINATES TO RESTART FILE AT STEP 1742000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1742000 FINISHED WRITING RESTART VELOCITIES SMD 1742100 -17.996 -3.72548 -12.4304 0 -0 134.591 PRESSURE: 1742100 -11832.8 187.033 99.1293 187.033 -11850.3 -220.934 109.148 -211.982 -13395.6 GPRESSURE: 1742100 646.229 14.1215 203.712 70.3277 594.516 -289.411 268.78 -115.662 -1502.8 PRESSAVG: 1742100 657.258 142.116 -53.1685 142.116 576.96 -95.6083 -41.4491 -89.1728 -1273.74 GPRESSAVG: 1742100 648.647 134.003 -55.1538 153.179 579.861 -113.364 -26.2458 -85.5743 -1263.48 ENERGY: 1742100 6461.7795 12330.8422 5105.7183 238.8618 -113370.3755 1289.6743 2.8655 0.0000 35455.4940 -52485.1399 310.6390 -87940.6340 -52296.4783 311.1478 -12359.5588 -87.3516 456025.7404 -13.1729 -11.6564 SMD 1742200 -17.1967 -4.04876 -12.0948 0 -0 17.648 PRESSURE: 1742200 -11861.7 112.087 189.401 112.087 -12038.9 -111.755 198.21 -104.102 -13107 GPRESSURE: 1742200 761.371 10.2559 260.775 37.2932 413.179 -30.9092 344.809 -165.811 -1112.38 PRESSAVG: 1742200 640.707 105.822 51.9371 105.822 535.011 -49.5831 61.936 -40.5037 -1098.03 GPRESSAVG: 1742200 647.785 119.661 53.6042 99.5078 532.593 -45.2373 63.0735 -44.5775 -1102.42 ENERGY: 1742200 6534.9083 12361.8178 5071.7177 236.3948 -113254.6046 1215.1320 3.3242 0.0000 35293.4570 -52537.8528 309.2193 -87831.3098 -52357.2268 311.1451 -12335.8661 20.7242 455975.8036 25.8958 25.9851 SMD 1742300 -16.7212 -4.47467 -12.2319 0 -0 64.9196 PRESSURE: 1742300 -11793.6 -134.854 4.94232 -134.854 -11779.5 246.862 13.0611 258.145 -13151.5 GPRESSURE: 1742300 883.283 -124.932 137.742 -43.6291 749.236 162.289 303.482 351.422 -1172.07 PRESSAVG: 1742300 625.362 35.5142 -14.8596 35.5142 600.176 -116.777 -4.52706 -106.594 -1273.88 GPRESSAVG: 1742300 618.244 25.541 -15.8748 37.253 598.199 -117.207 -10.8408 -95.5919 -1269.94 ENERGY: 1742300 6421.0011 12307.1226 5086.0286 253.9742 -113182.3556 1114.2509 2.3637 0.0000 35469.6261 -52527.9885 310.7628 -87997.6145 -52341.9365 311.0942 -12241.5242 153.4814 455749.3607 -16.1126 -17.8319 SMD 1742400 -16.5847 -4.82036 -11.6715 0 0 -130.097 PRESSURE: 1742400 -12354.1 207.91 -291.853 207.91 -11692.5 29.3396 -279.038 47.592 -13687 GPRESSURE: 1742400 184.56 392.883 100.579 159.491 600.768 -90.0012 110.844 -141.698 -1778.11 PRESSAVG: 1742400 594.677 33.5109 -2.4151 33.5109 609.417 -80.5493 7.47424 -66.6724 -1108.02 GPRESSAVG: 1742400 588.438 42.0748 -6.69013 24.6792 611.25 -80.4461 9.82422 -77.6929 -1114.67 ENERGY: 1742400 6474.8092 12294.5873 5074.9727 253.1873 -113225.6442 1092.7748 2.9204 0.0000 35416.9432 -52615.4494 310.3012 -88032.3926 -52429.6120 311.8309 -12577.8904 -330.9290 456115.5851 32.0235 28.3384 SMD 1742500 -16.3734 -4.82293 -11.5148 0 0 -184.868 PRESSURE: 1742500 -12365.5 24.6888 24.5648 24.6888 -11782.2 326.028 41.5281 337.819 -13830.3 GPRESSURE: 1742500 -19.5693 -4.59757 143.964 -36.5968 489.238 -152.35 182.992 -4.18469 -1846.42 PRESSAVG: 1742500 669.835 12.9376 -67.0118 12.9376 582.869 -1.1816 -51.796 14.605 -1288.2 GPRESSAVG: 1742500 667.275 11.4878 -64.786 6.96409 579.817 -8.10023 -59.8327 11.2615 -1287.64 ENERGY: 1742500 6426.0896 12295.1057 5138.7536 248.4981 -112735.0572 739.0254 2.4339 0.0000 35296.8911 -52588.2597 309.2494 -87885.1508 -52403.8328 310.5099 -12659.3118 -458.9177 456934.5019 -11.8301 -13.5152 SMD 1742600 -16.3426 -5.03004 -11.5572 0 0 -170.498 PRESSURE: 1742600 -11306.7 236.968 18.9847 236.968 -11783 153.152 38.1043 165.887 -13037.2 GPRESSURE: 1742600 854.485 120.496 -203.643 326.83 558.652 83.0969 102.734 102.557 -894.493 PRESSAVG: 1742600 817.606 42.8677 -31.4489 42.8677 489.25 17.8864 -12.8813 31.5431 -1196.5 GPRESSAVG: 1742600 817.528 37.5401 -29.1973 62.0787 491.616 26.1047 -8.32004 31.4509 -1203.77 ENERGY: 1742600 6435.1404 12277.8995 5017.1232 228.4242 -113260.7339 1259.2722 3.2893 0.0000 35392.8850 -52646.7001 310.0904 -88039.5851 -52457.8654 310.1416 -12042.3168 172.8814 455687.0522 36.7866 35.1261 SMD 1742700 -16.5175 -5.03377 -11.6935 0 0 -123.515 PRESSURE: 1742700 -11338.3 20.3807 481.46 20.3807 -11433.8 64.0583 496.253 69.7023 -13240.9 GPRESSURE: 1742700 841.097 76.1553 161.486 237.554 702.665 -3.4606 227.799 83.4143 -1180.93 PRESSAVG: 1742700 699.815 10.671 -10.4374 10.671 722.978 -92.432 7.27904 -84.2176 -1385.6 GPRESSAVG: 1742700 708.849 16.4417 -13.7329 3.62821 716.6 -86.7115 13.887 -75.1644 -1383.05 ENERGY: 1742700 6414.0337 12390.1403 5032.8153 257.5501 -113468.5449 1258.1034 1.5881 0.0000 35541.4805 -52572.8335 311.3923 -88114.3139 -52393.5535 311.1130 -12004.3251 120.9427 454930.2008 12.3973 14.1316 SMD 1742800 -16.77 -4.90358 -12.0479 0 0 -0.724977 PRESSURE: 1742800 -11740.5 -371.878 -214.916 -371.878 -11318.1 515.233 -196.584 524.63 -13262.7 GPRESSURE: 1742800 449.995 -60.7218 -128.909 -171.182 695.388 228.338 -141.82 121.238 -1456.86 PRESSAVG: 1742800 628.076 32.8639 14.8044 32.8639 579.013 16.6512 29.5952 22.7711 -1282.25 GPRESSAVG: 1742800 630.363 40.8564 21.9552 33.2678 585.628 4.64119 26.6926 13.2147 -1281.16 ENERGY: 1742800 6453.2082 12305.0833 5065.5761 252.6130 -113231.2502 948.6877 2.8203 0.0000 35542.9289 -52660.3327 311.4050 -88203.2616 -52471.3394 310.8867 -12107.1180 -103.8272 454947.6698 -25.0524 -21.7230 SMD 1742900 -17.0635 -4.68733 -11.6664 0 0 -133.593 PRESSURE: 1742900 -12070.3 -280.231 164.771 -280.231 -11584.2 -421.214 185.129 -418.532 -13083.6 GPRESSURE: 1742900 67.7338 -264.079 84.4226 -122.841 673.257 -186.25 73.5329 -301.83 -1365.03 PRESSAVG: 1742900 622.75 -38.0302 25.8152 -38.0302 736.249 -31.0992 42.4515 -26.3425 -1200.42 GPRESSAVG: 1742900 613.019 -49.1468 25.2765 -39.8149 741.222 -26.0138 40.0712 -30.0177 -1195.89 ENERGY: 1742900 6553.9969 12343.3425 5051.3438 241.6337 -113332.9589 1184.7781 3.0048 0.0000 35280.2987 -52674.5604 309.1040 -87954.8591 -52485.8133 311.1436 -12246.0180 -208.0132 455644.0276 52.8589 52.7841 SMD 1743000 -16.7315 -4.198 -11.7719 0 0 -97.3026 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1743000 -11716.4 158.653 324.407 158.653 -11192.8 -346.199 340.359 -337.765 -13123.5 GPRESSURE: 1743000 726.834 -14.8543 201.138 301.784 923.095 -396.145 70.8204 -263.282 -1227.37 PRESSAVG: 1743000 499.826 -11.5331 18.4867 -11.5331 730.558 -96.4376 35.1164 -92.9188 -1294.59 GPRESSAVG: 1743000 509.195 -19.6771 19.1056 -7.67041 726.062 -98.8058 39.7984 -73.6585 -1296.16 TIMING: 1743000 CPU: 11090.7, 0.0229582/step Wall: 11090.7, 0.0229582/step, 35.1771 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1743000 6435.3388 12269.6082 5034.7323 247.9061 -113146.5790 1168.7246 2.0877 0.0000 35351.9543 -52636.2272 309.7318 -87988.1815 -52449.1050 310.4829 -12010.8947 140.8543 456760.7368 -21.4013 -20.2996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1743000 WRITING COORDINATES TO DCD FILE AT STEP 1743000 WRITING COORDINATES TO RESTART FILE AT STEP 1743000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1743000 FINISHED WRITING RESTART VELOCITIES SMD 1743100 -16.4676 -3.93271 -11.9028 0 0 -52.1706 PRESSURE: 1743100 -11822.5 -84.1718 -49.7021 -84.1718 -11532.9 -25.8862 -36.9227 -14.3011 -12876.8 GPRESSURE: 1743100 484.237 -209.289 -192.431 -88.553 813.403 -142.264 -23.484 -288.283 -1025.17 PRESSAVG: 1743100 550.442 -4.809 1.81021 -4.809 788.697 -40.2051 16.683 -28.6564 -1291.86 GPRESSAVG: 1743100 544.412 -0.789018 1.65581 -14.8915 786.749 -43.9996 13.8987 -36.0972 -1283.83 ENERGY: 1743100 6470.2391 12225.5896 5018.0216 222.3199 -113381.5878 1244.8713 1.3789 0.0000 35588.6395 -52610.5278 311.8055 -88199.1674 -52415.7763 310.6022 -12077.4178 90.8223 455725.3193 15.7605 15.7772 SMD 1743200 -16.95 -3.83115 -12.1763 0 -0 42.4923 PRESSURE: 1743200 -11376 -304.459 -194.466 -304.459 -11416.5 -342.241 -179.198 -325.784 -13304.8 GPRESSURE: 1743200 677.565 -135.064 -89.0849 -256.62 698.325 -243.958 -70.7868 -204.113 -1380.49 PRESSAVG: 1743200 551.589 -47.3836 -36.1138 -47.3836 730.133 -33.3402 -20.7087 -21.4453 -1337.31 GPRESSAVG: 1743200 550.646 -47.7507 -40.0037 -36.0925 733.916 -34.1626 -21.232 -29.5161 -1343.53 ENERGY: 1743200 6470.2122 12264.8604 5010.8219 243.0569 -113071.9482 1057.7190 1.8651 0.0000 35230.4017 -52793.0110 308.6669 -88023.4127 -52606.5598 310.2784 -12032.4350 -1.5318 456909.4584 -18.5282 -19.6568 LDB: ============= START OF LOAD BALANCING ============== 11102.9 LDB: ============== END OF LOAD BALANCING =============== 11102.9 SMD 1743300 -17.3714 -3.63188 -12.422 0 -0 127.488 PRESSURE: 1743300 -11709.3 26.0628 -28.2756 26.0628 -11638.2 -177.794 -12.3426 -171.517 -13247.8 GPRESSURE: 1743300 635.194 96.9471 -104.472 -108.188 557.544 -79.6389 -144.18 -62.7939 -1131.62 PRESSAVG: 1743300 612.448 -98.1494 -23.4214 -98.1494 641.866 -61.0347 -8.36037 -50.3322 -1235.85 GPRESSAVG: 1743300 614.127 -88.2983 -5.75621 -109.83 636.999 -58.4786 -10.4356 -39.9573 -1233.71 ENERGY: 1743300 6490.3976 12188.2363 5045.8172 251.8813 -112876.2708 940.8093 2.2506 0.0000 35065.4442 -52891.4344 307.2216 -87956.8786 -52711.0461 309.5448 -12198.4286 20.3724 456491.2175 6.1554 5.8052 LDB: ============= START OF LOAD BALANCING ============== 11105.2 LDB: TIME 11105.2 LOAD: AVG 1.50535 MAX 1.5478 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2256 LDB: TIME 11105.2 LOAD: AVG 1.50535 MAX 1.5478 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2256 LDB: ============== END OF LOAD BALANCING =============== 11105.2 SMD 1743400 -17.8528 -3.30532 -12.3543 0 -0 103.644 PRESSURE: 1743400 -11797.5 110.934 -18.5497 110.934 -11726.7 -105.892 -1.61886 -104.527 -13328.8 GPRESSURE: 1743400 502.333 58.693 89.0563 -96.6262 479.599 10.1203 7.69531 -108.606 -1363.27 PRESSAVG: 1743400 703.582 -112.658 33.9184 -112.658 626.702 -196.682 50.0413 -193.706 -1355.84 GPRESSAVG: 1743400 704.724 -120.973 22.5224 -114.552 632.09 -189.286 50.6623 -203.564 -1361.49 ENERGY: 1743400 6417.1917 12347.3812 5018.0578 240.4947 -113531.2569 1243.8718 1.8167 0.0000 35319.3548 -52943.0882 309.4462 -88262.4430 -52748.2215 309.7170 -12284.3451 -127.1127 456784.6372 -8.5197 -8.2263 SMD 1743500 -17.7623 -3.11992 -12.0455 0 0 -4.01006 PRESSURE: 1743500 -11537.3 261.224 -253.867 261.224 -10936.8 -364.565 -235.247 -362.31 -13291.5 GPRESSURE: 1743500 860.778 -90.4897 24.1284 65.6873 1093.29 -266.195 -45.4694 -243.697 -1222.19 PRESSAVG: 1743500 624.822 -49.143 35.1536 -49.143 737.771 5.90589 52.9988 8.55104 -1403.03 GPRESSAVG: 1743500 619.311 -54.1715 30.3403 -49.4734 744.423 8.58141 44.5342 15.0029 -1402 ENERGY: 1743500 6401.1111 12222.7290 5051.2111 244.1423 -113527.4671 1208.8085 1.9796 0.0000 35405.2390 -52992.2466 310.1987 -88397.4856 -52806.0237 309.7895 -11921.8618 243.9575 456427.6060 -13.4796 -12.7538 SMD 1743600 -17.255 -3.35815 -12.115 0 -0 19.7847 PRESSURE: 1743600 -12115.2 76.406 -153.637 76.406 -11478 -141.986 -137.143 -139.495 -13896.1 GPRESSURE: 1743600 464.614 -6.10927 -71.9086 -25.1049 722.409 -262.719 37.6228 -136.265 -1527.05 PRESSAVG: 1743600 554.957 -54.3106 -21.9931 -54.3106 734.865 -120.913 -3.64542 -115.508 -1304.22 GPRESSAVG: 1743600 564.029 -47.4538 -26.3666 -45.1163 725.366 -129.264 9.7271 -114.671 -1299.79 ENERGY: 1743600 6421.8781 12182.6606 5065.3381 243.8631 -113257.9345 1058.9834 1.7887 0.0000 35271.3708 -53012.0518 309.0258 -88283.4226 -52829.7618 310.0189 -12496.4052 -113.3420 455731.2072 -4.7995 -3.4644 SMD 1743700 -17.2866 -3.85004 -12.0617 0 -0 0.935014 PRESSURE: 1743700 -12138.3 94.6633 -258.477 94.6633 -11473.5 503.229 -245.111 502.373 -14038.1 GPRESSURE: 1743700 275.85 -32.265 -36.1186 217.7 599.729 472.177 -230.3 362.69 -1837.19 PRESSAVG: 1743700 645.441 0.481053 73.0956 0.481053 759.908 -89.3588 87.3204 -86.8098 -1361.3 GPRESSAVG: 1743700 638.78 -2.41413 73.9687 4.61545 765.176 -80.2597 75.0303 -94.5608 -1365.13 ENERGY: 1743700 6445.8737 12377.7196 5059.3709 237.4677 -113561.5106 1192.9608 2.1135 0.0000 35249.7441 -52996.2601 308.8363 -88246.0042 -52805.1858 309.2780 -12549.9818 -320.5365 457021.6493 14.6821 12.9411 SMD 1743800 -17.2694 -3.85243 -11.9736 0 0 -30.0255 PRESSURE: 1743800 -11981.8 -215.463 -129.613 -215.463 -11415.4 -211.347 -117.451 -211.995 -13487.8 GPRESSURE: 1743800 633.15 -62.5777 -189.177 -109.262 639.49 -246.464 6.80389 -26.0666 -1336.63 PRESSAVG: 1743800 596.518 50.1518 118.499 50.1518 709.913 -122.477 130.573 -124.052 -1245.55 GPRESSAVG: 1743800 596.36 64.1224 122.435 34.0799 696.691 -126.03 144.455 -118.995 -1241.51 ENERGY: 1743800 6405.4886 12159.7069 4970.8899 236.0417 -113532.7718 1300.0324 1.9039 0.0000 35390.6474 -53068.0608 310.0708 -88458.7083 -52877.7111 309.0256 -12294.9788 -21.3296 456311.4258 20.2929 17.1813 SMD 1743900 -17.4966 -4.09604 -12.1469 0 -0 29.8271 PRESSURE: 1743900 -11118.1 53.8994 -507.572 53.8994 -11224.7 -718.264 -499.577 -712.547 -13143 GPRESSURE: 1743900 1027.11 208.081 -152.207 208.428 1046.76 -524.738 -351.304 -251.279 -1140.08 PRESSAVG: 1743900 669.501 83.2807 -18.359 83.2807 636.611 -62.8732 -8.45603 -59.3419 -1342.24 GPRESSAVG: 1743900 674.895 61.7974 -18.5452 96.9447 636.465 -67.2587 -4.64681 -46.9176 -1342.73 ENERGY: 1743900 6463.5012 12186.3802 4952.3636 260.5021 -113800.9106 1562.0591 1.1385 0.0000 35316.2966 -53058.6694 309.4194 -88374.9660 -52873.6376 309.3745 -11828.5977 311.2641 455644.6615 -12.0433 -10.4556 SMD 1744000 -17.9183 -4.15063 -12.4786 0 -0 144.73 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1744000 -11538.4 -189.807 151.566 -189.807 -11633.2 -288.068 157.087 -272.464 -12787.9 GPRESSURE: 1744000 737.099 63.1825 235.976 -185.184 702.735 -76.8568 126.142 -91.4087 -988.965 PRESSAVG: 1744000 616.886 51.5727 70.3566 51.5727 730.119 -123.205 76.7001 -112.218 -1334.44 GPRESSAVG: 1744000 620.908 61.633 70.4064 48.686 738.481 -122.816 68.3329 -129.739 -1341.16 TIMING: 1744000 CPU: 11113.6, 0.0229404/step Wall: 11113.6, 0.0229404/step, 35.1434 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1744000 6347.2596 12284.8550 5043.9123 259.8427 -113868.9284 1533.9320 1.3234 0.0000 35275.1833 -53122.6201 309.0592 -88397.8034 -52933.0275 309.9707 -11986.4710 150.2897 455168.3799 4.1892 6.0773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1744000 WRITING COORDINATES TO DCD FILE AT STEP 1744000 WRITING COORDINATES TO RESTART FILE AT STEP 1744000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1744000 FINISHED WRITING RESTART VELOCITIES SMD 1744100 -17.8835 -3.73752 -12.1785 0 -0 40.1245 PRESSURE: 1744100 -12090.4 75.6792 47.5554 75.6792 -11356.2 -482.776 59.7973 -468.827 -14217.9 GPRESSURE: 1744100 400.313 -104.313 -46.1655 13.2681 730.878 -218.919 -19.4244 -161.364 -2073.66 PRESSAVG: 1744100 629.194 17.2732 44.8954 17.2732 726.936 -135.944 53.2664 -120.345 -1384.92 GPRESSAVG: 1744100 626.851 19.1779 47.7778 12.8728 725.71 -142.578 52.0693 -117.362 -1382.2 ENERGY: 1744100 6430.3774 12307.9490 5007.5925 245.6096 -113429.9488 1059.4687 2.9051 0.0000 35233.5654 -53142.4811 308.6946 -88376.0465 -52953.2710 309.5679 -12554.8452 -314.1565 456250.5432 -9.5980 -9.8790 SMD 1744200 -17.6724 -3.49972 -11.8736 0 0 -66.1361 PRESSURE: 1744200 -11865.6 383.319 42.8171 383.319 -11463.1 47.1605 52.2778 49.3599 -13730.7 GPRESSURE: 1744200 549.484 435.707 131.234 312.401 799.209 -131.962 11.7305 -83.1807 -1519.32 PRESSAVG: 1744200 592.596 67.0564 105.943 67.0564 777.146 -162.723 116.446 -155.679 -1377.61 GPRESSAVG: 1744200 594.14 66.1734 102.657 64.9385 773.797 -161.354 117.126 -153.13 -1376.53 ENERGY: 1744200 6418.0753 12324.5731 5036.8501 240.0248 -113524.0997 1031.7221 2.6147 0.0000 35223.9583 -53246.2813 308.6104 -88470.2397 -53065.1145 309.2470 -12353.1246 -56.8745 455506.5917 -2.6234 -2.8649 SMD 1744300 -17.4003 -3.36329 -11.8724 0 0 -66.9033 PRESSURE: 1744300 -11689.2 75.6709 -102.906 75.6709 -11405.1 76.8387 -94.33 76.2658 -13529.4 GPRESSURE: 1744300 534.622 -28.191 54.0652 -1.48881 837.766 -83.2519 -121.477 -113.996 -1217.83 PRESSAVG: 1744300 587.146 70.3947 77.9528 70.3947 755.802 -66.6087 87.167 -68.8429 -1347.04 GPRESSAVG: 1744300 586.929 54.4389 81.2113 66.0073 764.83 -60.2997 79.483 -83.835 -1354.18 ENERGY: 1744300 6482.9438 12294.0045 5010.7828 254.2034 -113664.8281 1156.5780 1.8136 0.0000 35205.9936 -53258.5085 308.4530 -88464.5021 -53069.5995 309.3350 -12207.8893 51.5195 455362.0623 -1.3632 -0.8056 SMD 1744400 -16.6358 -3.54342 -11.6429 0 0 -146.993 PRESSURE: 1744400 -11552.3 -10.8094 32.262 -10.8094 -11466.6 108.778 40.8487 112.571 -13700 GPRESSURE: 1744400 730.365 77.8377 185.863 22.4967 889.257 122.256 166.775 60.6553 -1430.23 PRESSAVG: 1744400 706.792 110.36 36.2201 110.36 758.822 -4.83172 44.3777 -0.960036 -1487.08 GPRESSAVG: 1744400 699.723 108.027 35.1567 122.795 753.665 0.278953 55.7118 15.0485 -1471.74 ENERGY: 1744400 6374.4202 12255.0892 4965.7791 251.6545 -113762.6617 1320.1915 0.6097 0.0000 35318.7319 -53276.1857 309.4408 -88594.9175 -53091.2954 309.0277 -12239.6216 63.1305 454923.8289 -7.1563 -6.1187 SMD 1744500 -16.8923 -3.59275 -12.0028 0 0 -22.3093 PRESSURE: 1744500 -11423.3 27.0711 -206.209 27.0711 -11406.4 -340.458 -195.072 -333.104 -13715 GPRESSURE: 1744500 974.695 -21.9599 -139.181 -27.4046 709.801 -238.746 -52.755 7.5904 -1536.06 PRESSAVG: 1744500 587.718 98.7637 49.4154 98.7637 818.103 -155.713 57.2044 -150.881 -1466.9 GPRESSAVG: 1744500 592.759 129.111 47.9465 85.7586 823.926 -160.827 48.2209 -144.474 -1477.41 ENERGY: 1744500 6432.7048 12223.7784 4977.6456 256.9259 -113395.0255 1181.7704 1.1937 0.0000 35076.5715 -53244.4351 307.3191 -88321.0066 -53060.4178 309.3875 -12181.5906 49.4788 454421.2647 -20.3593 -20.2431 SMD 1744600 -17.3369 -3.83657 -12.0401 0 0 -9.67624 PRESSURE: 1744600 -11731.8 87.4285 34.4829 87.4285 -11209.3 -195.741 43.6486 -179.017 -13558.6 GPRESSURE: 1744600 802.435 -129.822 10.0164 -205.426 1006.39 56.8447 56.4109 -0.444114 -1314.39 PRESSAVG: 1744600 641.983 16.7767 31.7268 16.7767 797.183 -147.296 41.6528 -134.648 -1389.36 GPRESSAVG: 1744600 641.253 1.6277 25.751 17.2342 794.198 -143.825 43.5425 -135.589 -1389.53 ENERGY: 1744600 6527.0788 12221.5360 5007.8704 254.7327 -113433.8804 1184.3857 1.6799 0.0000 34916.6628 -53319.9341 305.9181 -88236.5970 -53135.5063 308.4015 -12166.5515 164.8106 454915.6269 16.6011 15.3069 SMD 1744700 -17.3342 -4.14022 -12.0561 0 0 -4.46559 PRESSURE: 1744700 -11618 56.4234 -151.302 56.4234 -11859.7 -213.45 -141.967 -193.36 -13499.9 GPRESSURE: 1744700 584.996 121.793 -77.5341 18.4976 479.513 -194.197 -55.6881 -124.791 -1507.39 PRESSAVG: 1744700 639.393 42.5668 19.1331 42.5668 694.148 -100.935 29.196 -81.9695 -1321.5 GPRESSAVG: 1744700 643.271 42.2132 31.9005 54.0947 683.405 -108.022 29.4418 -89.5135 -1316.15 ENERGY: 1744700 6363.0761 12352.1326 5013.5404 263.8347 -113427.9078 1018.9298 1.9294 0.0000 35060.8979 -53353.5668 307.1818 -88414.4648 -53169.0344 308.2604 -12325.8484 -147.6282 456055.8306 4.0139 3.5091 SMD 1744800 -17.3848 -4.23779 -12.0935 0 -0 8.15817 PRESSURE: 1744800 -11925.5 47.9455 11.0299 47.9455 -11182.7 -424.603 20.3699 -407.733 -13545.8 GPRESSURE: 1744800 345.657 292.45 92.6972 133.864 866.11 -250.602 215.515 -314.243 -1473.87 PRESSAVG: 1744800 638.48 50.7365 84.1502 50.7365 683.321 -129.361 92.0183 -110.878 -1334.75 GPRESSAVG: 1744800 635.426 58.0174 79.7516 55.0473 688.103 -121.994 89.7022 -108.941 -1337.92 ENERGY: 1744800 6494.9087 12326.0085 5035.7230 246.4187 -113500.1220 1063.4876 2.8452 0.0000 35047.9374 -53282.7928 307.0682 -88330.7302 -53100.3548 308.7674 -12218.0139 -87.3685 455551.1705 -4.3169 -4.7979 SMD 1744900 -17.2962 -4.36737 -12.1727 0 -0 35.3194 PRESSURE: 1744900 -11712 13.6236 74.6592 13.6236 -11783.7 -202.147 85.7758 -176.306 -14049.8 GPRESSURE: 1744900 330.199 67.0152 -106.368 -11.1509 436.517 -6.53494 180.637 -43.8114 -1827.57 PRESSAVG: 1744900 667.251 103.796 164.522 103.796 754.763 -173.168 173.262 -152.718 -1430.02 GPRESSAVG: 1744900 661.27 96.235 160.08 108.119 767.545 -172.66 176.793 -150.945 -1426.47 ENERGY: 1744900 6455.5443 12304.2132 5005.0312 230.4625 -113433.3988 1191.7256 3.6696 0.0000 35039.0656 -53203.6866 306.9905 -88242.7522 -53014.4589 309.0061 -12515.1843 -353.6177 455718.4718 -2.6682 0.7816 SMD 1745000 -16.996 -4.35728 -12.4907 0 -0 145.451 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1745000 -11451.1 -126.609 483.924 -126.609 -11205.6 -468.153 498.149 -444.896 -13640.7 GPRESSURE: 1745000 590.721 -39.4988 346.151 1.60219 568.197 -381.386 601.39 -380.494 -1603 PRESSAVG: 1745000 594.683 63.2864 94.9274 63.2864 761.722 -132.616 106.18 -108.197 -1323.05 GPRESSAVG: 1745000 600.184 61.428 88.8341 49.3832 750.399 -130.901 108.25 -111.816 -1321.58 TIMING: 1745000 CPU: 11136.5, 0.0228867/step Wall: 11136.5, 0.0228867/step, 35.0548 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1745000 6418.8116 12272.8470 4997.1462 243.6464 -113534.3215 1091.7117 3.4287 0.0000 35165.9721 -53340.7578 308.1024 -88506.7299 -53152.7853 308.7900 -12099.1421 -148.0258 456064.9878 11.1180 9.6678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1745000 WRITING COORDINATES TO DCD FILE AT STEP 1745000 WRITING COORDINATES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART VELOCITIES SMD 1745100 -17.0623 -4.33959 -12.2743 0 -0 69.9472 PRESSURE: 1745100 -12051.6 182.97 485.663 182.97 -11604.8 -658.763 499.529 -634.278 -13369.1 GPRESSURE: 1745100 294.863 41.9307 456.058 175.995 507.638 -440.399 259.269 -183.67 -1350.09 PRESSAVG: 1745100 633.575 55.9429 148.49 55.9429 773.883 -170.663 161.339 -147.857 -1456.56 GPRESSAVG: 1745100 636.04 52.744 150.99 58.6062 773.344 -176.963 151.323 -146.158 -1458.31 ENERGY: 1745100 6467.6577 12184.9323 4985.7622 248.8039 -113515.4158 934.5395 3.4336 0.0000 35275.9353 -53414.3513 309.0658 -88690.2866 -53227.5514 308.2050 -12341.8287 -182.5309 456367.1502 -16.3668 -16.3075 SMD 1745200 -16.9924 -4.33492 -11.6983 0 0 -130.528 PRESSURE: 1745200 -11824.7 389.08 227.378 389.08 -11731.4 -540.14 242.788 -508.862 -13200.6 GPRESSURE: 1745200 424.865 201.099 158.043 72.0583 575.204 -232.091 290.041 -286.401 -1253.42 PRESSAVG: 1745200 573.67 165.708 143.055 165.708 805.323 -172.902 156.453 -141.668 -1350.39 GPRESSAVG: 1745200 575.782 175.179 150.632 167.322 811.527 -168.826 164.21 -144.821 -1350.96 ENERGY: 1745200 6382.5094 12234.7286 4962.6916 255.4098 -113655.0592 1318.5552 5.1412 0.0000 35051.7539 -53444.2696 307.1017 -88496.0234 -53261.5090 308.2818 -12252.2396 -84.4508 455549.7412 9.5333 12.1176 SMD 1745300 -16.5116 -3.97334 -11.9463 0 0 -44.7216 PRESSURE: 1745300 -11605.8 247.856 374.716 247.856 -11701.4 -296 389.837 -263.191 -13461.5 GPRESSURE: 1745300 544.926 -155.294 132.872 138.621 682.554 -214.203 113.743 -263.868 -1307.08 PRESSAVG: 1745300 573.865 90.3728 114.719 90.3728 728.984 -81.3037 131.316 -49.4095 -1333.35 GPRESSAVG: 1745300 572.952 93.197 110.332 83.9615 732.016 -90.7964 125.02 -44.5754 -1331.83 ENERGY: 1745300 6407.1485 12231.1813 4944.1322 246.2277 -113637.8396 1219.0444 4.9014 0.0000 35198.6035 -53386.6006 308.3883 -88585.2040 -53197.5030 308.1749 -12256.2176 -26.5338 455144.4677 -10.1673 -8.9545 SMD 1745400 -16.8519 -4.44162 -12.0562 0 0 -6.88443 PRESSURE: 1745400 -11777 139.625 507.009 139.625 -12155.4 -46.526 514.501 -21.9925 -13818.3 GPRESSURE: 1745400 796.93 187.22 180.243 226.131 433.982 146.346 354.146 11.0135 -1558.51 PRESSAVG: 1745400 649.659 91.2644 77.1538 91.2644 726.807 -101.112 87.9672 -71.5315 -1357.09 GPRESSAVG: 1745400 648.647 83.8972 79.1918 101.116 719.76 -96.4996 91.5255 -87.058 -1354.98 ENERGY: 1745400 6379.3129 12344.3664 5004.2539 244.6843 -113539.4310 1320.4443 2.6472 0.0000 34969.3009 -53274.4211 306.3793 -88243.7220 -53090.4812 308.0244 -12583.5437 -109.1999 455565.9586 6.4581 4.4751 SMD 1745500 -16.965 -4.65895 -12.2741 0 -0 68.4695 PRESSURE: 1745500 -11279.3 32.6283 333.152 32.6283 -11447.7 -257.837 339.82 -238.856 -13799.8 GPRESSURE: 1745500 912.508 -85.3819 134.827 48.4391 1104.23 -23.5621 115.681 66.6129 -1239.97 PRESSAVG: 1745500 643.355 159.711 221.95 159.711 654.621 61.8935 230.23 81.417 -1372.71 GPRESSAVG: 1745500 642.696 160.383 223.713 152.694 651.777 64.0764 243.3 91.8833 -1374.65 ENERGY: 1745500 6350.4316 12369.6931 5006.6525 226.5759 -113449.3294 1166.0957 2.4655 0.0000 34974.7520 -53352.6631 306.4270 -88327.4152 -53173.2296 307.8087 -12175.5927 258.9211 455291.4049 -24.9111 -26.7270 SMD 1745600 -16.9504 -4.16604 -11.9977 0 0 -27.8926 PRESSURE: 1745600 -11064.1 -27.4421 -80.3235 -27.4421 -10947.2 -3.23919 -81.9905 17.4892 -13788.3 GPRESSURE: 1745600 1124.68 -72.3184 -83.2065 117.618 884.082 60.6061 3.07875 72.5782 -1393.21 PRESSAVG: 1745600 701.679 83.1961 136.1 83.1961 767.938 -41.976 138.199 -19.2484 -1466.5 GPRESSAVG: 1745600 688.878 88.3671 139.592 87.9759 771.354 -39.1685 137.655 -24.9564 -1472.15 ENERGY: 1745600 6372.6815 12376.9707 4951.7967 248.4383 -113660.3684 1252.6245 2.3724 0.0000 35077.4491 -53378.0352 307.3268 -88455.4844 -53196.3685 308.4124 -11933.2077 205.1829 454553.4837 1.0396 -3.9729 SMD 1745700 -17.1915 -4.05081 -11.6996 0 0 -131.805 PRESSURE: 1745700 -12288.6 -102.724 237.72 -102.724 -11397.8 -135.895 238.002 -119.93 -14350.7 GPRESSURE: 1745700 211.082 36.5607 358.138 -121.208 431.163 -100.158 113.22 56.2977 -1935.72 PRESSAVG: 1745700 715.13 56.0863 130.483 56.0863 752.355 -5.26515 128.12 10.7726 -1366.41 GPRESSAVG: 1745700 721.721 42.7531 126.928 60.3545 745.401 -8.90101 125.902 22.455 -1360.79 ENERGY: 1745700 6366.8392 12364.4520 4979.1188 239.7114 -113405.4789 1005.7042 1.6615 0.0000 35167.1142 -53280.8775 308.1124 -88447.9918 -53097.5088 308.6198 -12679.0630 -431.1593 455866.9154 33.6912 35.4453 SMD 1745800 -17.2783 -3.87397 -11.6945 0 0 -133.908 PRESSURE: 1745800 -11561.4 3.13186 75.374 3.13186 -10915.5 221.828 77.7261 232.129 -13282.2 GPRESSURE: 1745800 827.504 105.98 46.5163 109.608 1152.35 294.325 63.0849 168.773 -1012.3 PRESSAVG: 1745800 473.618 141.433 83.2472 141.433 811.91 -86.0684 85.6096 -76.306 -1325.13 GPRESSAVG: 1745800 482.037 143.894 92.787 129.59 819.213 -89.3103 76.4253 -78.7097 -1329.58 ENERGY: 1745800 6315.3599 12340.4185 4994.9300 252.1178 -113806.5925 1449.1136 0.8033 0.0000 35184.2245 -53269.6250 308.2623 -88453.8495 -53080.2744 309.3936 -11919.6992 322.5168 454355.9910 -13.1989 -9.4438 SMD 1745900 -16.8899 -3.78346 -12.0605 0 0 -7.13269 PRESSURE: 1745900 -11697.7 -18.9085 -77.9523 -18.9085 -12017.9 -21.9948 -72.9729 -12.9722 -13677 GPRESSURE: 1745900 552.608 -114.252 -170.866 32.6784 255.868 12.2973 -43.1547 108.78 -1515.44 PRESSAVG: 1745900 665.033 65.0409 21.7798 65.0409 789.225 -137.387 27.7811 -127.059 -1389.12 GPRESSAVG: 1745900 665.505 71.1078 21.0076 77.1226 794.254 -138.455 28.4217 -121.122 -1396.76 ENERGY: 1745900 6339.2995 12237.8688 5050.5688 261.0457 -113615.7590 1182.1559 0.7213 0.0000 35212.5597 -53331.5394 308.5105 -88544.0991 -53141.0252 309.3440 -12464.1865 -235.6540 454879.8797 21.7140 20.9999 SMD 1746000 -17.4655 -3.6589 -12.0576 0 0 -8.47107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1746000 -11616.5 50.4391 -106.774 50.4391 -11511.1 -300.857 -102.216 -303.946 -13538.8 GPRESSURE: 1746000 964.603 55.0237 -105.071 -20.7788 500.402 -247.252 -67.1421 -173.326 -1396.68 PRESSAVG: 1746000 741.809 71.2201 -7.22244 71.2201 689.517 -51.187 -4.61569 -47.8167 -1433.05 GPRESSAVG: 1746000 740.447 67.6459 -18.0975 70.1156 690.398 -52.671 -5.00149 -57.3681 -1427.91 TIMING: 1746000 CPU: 11159.4, 0.0228668/step Wall: 11159.4, 0.0228668/step, 35.0179 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1746000 6319.3572 12356.3049 5022.8422 256.1402 -113924.0329 1536.7961 0.7761 0.0000 35122.0923 -53309.7241 307.7179 -88431.8164 -53117.7894 308.9336 -12222.1102 22.7742 454326.2491 -0.5749 0.9787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1746000 WRITING COORDINATES TO DCD FILE AT STEP 1746000 WRITING COORDINATES TO RESTART FILE AT STEP 1746000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1746000 FINISHED WRITING RESTART VELOCITIES SMD 1746100 -18.1504 -3.65999 -12.1192 0 -0 12.5655 PRESSURE: 1746100 -11560.5 -180.457 181.025 -180.457 -11117.8 61.8363 188.634 58.609 -13563.3 GPRESSURE: 1746100 779.527 94.1366 227.456 159.629 592.17 97.8832 106.087 -115.958 -1197.94 PRESSAVG: 1746100 689.773 -1.05462 104.477 -1.05462 675.517 -18.4879 110.74 -18.9751 -1343.53 GPRESSAVG: 1746100 697.18 1.39706 110.8 -10.8864 669.187 -14.9758 116.086 -20.1525 -1337.77 ENERGY: 1746100 6331.2635 12286.9498 5005.1744 258.1501 -113628.6348 1286.2397 0.8423 0.0000 35246.7571 -53213.2578 308.8102 -88460.0149 -53028.6201 309.8570 -12080.5424 57.9180 455130.5037 7.2537 9.5322 SMD 1746200 -17.6412 -3.2496 -12.126 0 -0 14.6016 PRESSURE: 1746200 -12071 6.17724 568.105 6.17724 -11559.7 347.911 579.387 350.243 -14050.3 GPRESSURE: 1746200 332.204 136.96 376.176 227.175 565.162 197.605 231.197 169.224 -1719.63 PRESSAVG: 1746200 731.101 28.8567 36.0373 28.8567 647.825 -16.4351 45.3432 -13.2729 -1382.6 GPRESSAVG: 1746200 722.609 34.0866 37.6636 38.7587 647.256 -17.5763 41.7358 -5.90735 -1378.29 ENERGY: 1746200 6400.1868 12220.2521 5052.6557 265.1971 -113271.9909 973.0343 2.1194 0.0000 35131.7888 -53226.7567 307.8029 -88358.5455 -53039.9938 309.1190 -12560.3196 -274.0896 455751.6163 -1.2246 -2.8100 SMD 1746300 -16.7888 -3.31258 -11.9416 0 0 -49.7998 PRESSURE: 1746300 -11576.2 504.836 370.187 504.836 -11655.9 282.597 386.256 283.459 -13522.3 GPRESSURE: 1746300 979.564 69.1459 192.402 115.46 918.564 13.3665 274.961 159.037 -1056.86 PRESSAVG: 1746300 627.711 112.876 86.4021 112.876 641.549 32.5179 99.7104 35.0867 -1285.02 GPRESSAVG: 1746300 627.181 102.291 81.6318 107.652 645.169 38.6637 103.291 23.1505 -1298.1 ENERGY: 1746300 6458.1183 12339.5705 5089.9350 264.3354 -113639.9154 1207.6270 1.4947 0.0000 35104.4678 -53174.3667 307.5635 -88278.8345 -52993.6465 308.7614 -12251.4591 280.4243 455017.8515 -5.2546 -8.5822 SMD 1746400 -16.8454 -3.82911 -11.8217 0 0 -91.7996 PRESSURE: 1746400 -12090.7 718.474 469.672 718.474 -11517.7 -10.1008 482.237 -8.49908 -14112 GPRESSURE: 1746400 62.7637 456.794 93.2685 347.712 569.853 28.3313 481.082 -62.9485 -1757.16 PRESSAVG: 1746400 652.546 179.424 137.536 179.424 782.812 2.41648 150.855 4.33438 -1391 GPRESSAVG: 1746400 644.348 180.582 134.309 180.185 783.505 0.173396 151.079 10.8114 -1388.54 ENERGY: 1746400 6398.5449 12213.4225 4987.8662 238.3570 -113266.8798 953.7705 1.5431 0.0000 35244.3685 -53229.0072 308.7892 -88473.3757 -53041.2972 308.9373 -12573.4525 -374.8480 455832.2435 14.7851 13.1045 SMD 1746500 -17.0244 -4.26357 -11.9378 0 0 -51.8217 PRESSURE: 1746500 -11526.7 235.652 256.526 235.652 -11888.6 -81.8697 272.39 -70.7358 -13803.4 GPRESSURE: 1746500 508.289 56.9957 130.194 121.116 348.483 -101.419 263.048 -95.6 -1596.29 PRESSAVG: 1746500 657.049 55.1757 126.639 55.1757 695.698 -205.368 142.931 -196.934 -1356.14 GPRESSAVG: 1746500 660.886 59.4369 130.936 61.9934 694.905 -199.062 140.31 -196.437 -1350.21 ENERGY: 1746500 6290.0360 12297.1230 5065.3569 247.3063 -113678.8691 1147.2954 3.5120 0.0000 35359.5470 -53268.6925 309.7984 -88628.2395 -53075.6603 308.9781 -12406.2476 -246.5076 455581.1215 -1.1318 1.8608 SMD 1746600 -17.0213 -4.26706 -12.1556 0 -0 23.4795 PRESSURE: 1746600 -11734.2 125.411 228.957 125.411 -11865.5 -374.509 245.94 -366.958 -13107.3 GPRESSURE: 1746600 445.807 106.253 85.3246 49.9607 554.035 -194.664 266.31 -363.705 -1267.15 PRESSAVG: 1746600 713.26 -8.02943 197.47 -8.02943 628.042 15.9495 212.454 23.4695 -1380.36 GPRESSAVG: 1746600 718.431 -7.28456 198.25 -0.891866 626.96 -2.33861 204.683 19.4981 -1378.61 ENERGY: 1746600 6421.4831 12165.3841 5025.0083 247.1875 -113729.7875 1352.0329 3.2702 0.0000 35237.8843 -53277.5370 308.7324 -88515.4213 -53097.8822 308.6512 -12235.7075 -89.1022 455697.4913 -13.0207 -11.0737 SMD 1746700 -17.1238 -4.47011 -12.1021 0 -0 4.55563 PRESSURE: 1746700 -11314.7 -23.7994 503.27 -23.7994 -11305.6 103.883 516.714 107.582 -12868.6 GPRESSURE: 1746700 647.175 -116.266 343.607 -28.9992 961.308 137.264 408.375 284.925 -906.355 PRESSAVG: 1746700 723.931 90.2642 295.087 90.2642 558.602 -49.4151 309.048 -42.8097 -1267.47 GPRESSAVG: 1746700 718.456 92.6622 285.579 78.7331 559.538 -48.2016 316.073 -39.2849 -1266.53 ENERGY: 1746700 6344.6690 12226.6385 4997.7359 269.7938 -113759.5697 1298.8751 1.9400 0.0000 35286.6070 -53333.3103 309.1593 -88619.9174 -53143.9213 309.2098 -11829.6336 234.0427 455321.5505 5.0223 3.8224 SMD 1746800 -17.4963 -4.08543 -12.0008 0 0 -30.9964 PRESSURE: 1746800 -11196.4 24.1971 185.746 24.1971 -11599.9 208.941 195.921 212.286 -13494.8 GPRESSURE: 1746800 1064.52 205.996 108.936 272.569 860.643 318.732 150.676 94.6325 -1224.9 PRESSAVG: 1746800 594.547 23.8118 169.628 23.8118 664.337 -52.507 182.696 -48.4534 -1383.19 GPRESSAVG: 1746800 592.946 36.0074 178.669 23.6228 674.449 -45.8855 192.431 -49.3211 -1383.12 ENERGY: 1746800 6389.0097 12167.6360 5028.6126 242.9420 -113697.7269 1313.1659 2.6539 0.0000 35278.3773 -53275.3296 309.0872 -88553.7069 -53083.7759 308.5684 -12097.0376 233.4193 454283.2430 -41.4366 -38.5756 SMD 1746900 -17.6211 -3.50417 -11.9538 0 0 -47.671 PRESSURE: 1746900 -11789.9 -316.78 291.335 -316.78 -12463.3 -68.1871 306.13 -61.1217 -14204.8 GPRESSURE: 1746900 457.11 -38.7447 237.821 -67.191 -58.6884 -15.2791 299.753 -25.1605 -1836 PRESSAVG: 1746900 752.503 44.5843 139.46 44.5843 679.414 -23.3396 153.276 -17.8888 -1381.89 GPRESSAVG: 1746900 759.288 25.214 138.582 44.5196 667.208 -21.4011 145.724 -12.2373 -1379.97 ENERGY: 1746900 6375.5485 12146.6111 5067.1998 256.6893 -113439.8255 1034.7387 3.2034 0.0000 35229.3522 -53326.4825 308.6577 -88555.8347 -53140.8378 308.3028 -12819.3124 -479.1943 455457.0826 16.6746 15.5087 SMD 1747000 -17.6252 -3.44338 -12.0612 0 0 -10.7027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1747000 -11213.4 16.8064 250.206 16.8064 -12441.5 -82.0493 254.231 -75.2709 -14042.4 GPRESSURE: 1747000 938.536 218.081 380.793 117.837 258.633 48.1926 231.839 237.888 -1596.73 PRESSAVG: 1747000 633.657 121.618 113.771 121.618 687.573 10.4933 120.318 21.2707 -1426.92 GPRESSAVG: 1747000 627.727 120.17 104.445 117.031 691.739 7.33735 129.262 14.7382 -1430.66 TIMING: 1747000 CPU: 11182.3, 0.0228551/step Wall: 11182.3, 0.0228551/step, 34.9937 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1747000 6393.7259 12267.9465 4978.4997 255.8918 -114020.8002 1508.6408 3.2065 0.0000 35236.4216 -53376.4673 308.7196 -88612.8889 -53189.7883 308.8213 -12565.7804 -133.1884 454434.7020 -35.2283 -37.0660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1747000 WRITING COORDINATES TO DCD FILE AT STEP 1747000 WRITING COORDINATES TO RESTART FILE AT STEP 1747000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1747000 FINISHED WRITING RESTART VELOCITIES SMD 1747100 -17.2629 -3.50587 -11.7078 0 0 -133.806 PRESSURE: 1747100 -11116.1 158.735 -231.305 158.735 -11490.4 -542.83 -221.7 -534.328 -13268 GPRESSURE: 1747100 1138.58 328.929 -70.6602 238.299 1109.92 -320.632 -54.6294 -197.453 -798.516 PRESSAVG: 1747100 719.858 20.6134 88.637 20.6134 608.553 -5.95404 95.7269 0.569631 -1367.85 GPRESSAVG: 1747100 727.276 27.4273 90.7897 23.5147 600.887 -2.71492 81.823 16.817 -1362.45 ENERGY: 1747100 6362.0478 12215.6610 5012.0572 252.8273 -113661.7420 1218.1053 3.5577 0.0000 35215.7039 -53381.7818 308.5381 -88597.4857 -53200.2597 308.4621 -11958.1913 483.3271 455522.0595 -13.1479 -11.4299 SMD 1747200 -16.9997 -3.62831 -12.0508 0 0 -15.0129 PRESSURE: 1747200 -12204.4 56.5805 25.7693 56.5805 -12494.3 -105.616 37.5563 -96.7584 -13691 GPRESSURE: 1747200 266.535 45.5154 64.497 42.8075 45.7471 -88.0207 244.263 -29.7672 -1618.02 PRESSAVG: 1747200 751.183 107.584 99.9573 107.584 554.503 -79.0663 112.023 -70.3592 -1236.63 GPRESSAVG: 1747200 746.186 107.278 97.3992 111.405 554.24 -77.4883 118.377 -82.7811 -1240.26 ENERGY: 1747200 6463.1424 12207.2959 5040.8631 255.1823 -113342.2230 1010.7283 3.3958 0.0000 35125.3992 -53236.2161 307.7469 -88361.6153 -53051.4077 307.8389 -12796.5611 -435.2448 456178.8358 23.0193 20.0560 LDB: ============= START OF LOAD BALANCING ============== 11194.5 LDB: ============== END OF LOAD BALANCING =============== 11194.5 SMD 1747300 -17.1212 -4.02024 -12.3354 0 -0 83.4965 PRESSURE: 1747300 -11883.8 249.235 11.0108 249.235 -12109.4 -3.63074 16.7567 11.493 -13367.5 GPRESSURE: 1747300 582.485 92.8638 144.832 195.122 176.728 -98.2533 145.209 58.6368 -1219.63 PRESSAVG: 1747300 675.876 114.741 47.1869 114.741 660.991 -124.055 54.0034 -111.1 -1273.4 GPRESSAVG: 1747300 675.164 114.465 49.2433 103.671 659.819 -133.991 49.4671 -113.355 -1279.61 ENERGY: 1747300 6427.1072 12182.7641 5015.6091 243.1877 -113437.4600 1134.3415 3.2034 0.0000 35184.9998 -53246.2471 308.2691 -88431.2469 -53061.0880 308.7383 -12453.5648 -153.4709 455984.1057 21.1574 18.4569 LDB: ============= START OF LOAD BALANCING ============== 11196.8 LDB: TIME 11196.8 LOAD: AVG 1.49813 MAX 1.5523 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21823 LDB: TIME 11196.8 LOAD: AVG 1.49813 MAX 1.5523 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21823 LDB: ============== END OF LOAD BALANCING =============== 11196.8 SMD 1747400 -17.1406 -4.07505 -12.3065 0 -0 73.1206 PRESSURE: 1747400 -11478.7 -226.773 187.974 -226.773 -11656.8 34.9012 194.466 47.7826 -13266.7 GPRESSURE: 1747400 578.289 -313.19 127.802 -78.7706 461.118 -105.675 15.4399 21.967 -1118.66 PRESSAVG: 1747400 717.333 63.2846 70.8165 63.2846 565.276 -98.7708 75.7914 -83.8262 -1257.46 GPRESSAVG: 1747400 714.454 58.8235 76.2086 71.5099 567.208 -98.5036 76.2963 -80.3786 -1255.1 ENERGY: 1747400 6347.4521 12295.9321 5024.7858 242.9353 -113416.8294 1187.5001 2.1311 0.0000 35164.1818 -53151.9111 308.0867 -88316.0929 -52970.2709 308.7771 -12134.0754 -26.4194 456141.4106 8.3841 8.8557 SMD 1747500 -17.0762 -3.46246 -11.9273 0 0 -58.9621 PRESSURE: 1747500 -10860.3 44.4942 218.848 44.4942 -11415.2 -244.08 227.499 -237.646 -13060.2 GPRESSURE: 1747500 1066.87 46.6183 210.733 24.6067 820.486 -154.174 206.148 -40.7433 -1012.72 PRESSAVG: 1747500 751.184 90.0909 202.886 90.0909 689.452 -114.894 211.327 -103.129 -1369.73 GPRESSAVG: 1747500 751.615 88.1848 192.738 95.44 699.224 -107.349 209.481 -97.8121 -1372.8 ENERGY: 1747500 6503.6154 12278.1514 5028.8247 246.8416 -113362.9248 1253.1077 2.2682 0.0000 34966.9281 -53083.1877 306.3585 -88050.1158 -52899.3241 308.6406 -11778.5427 291.5475 455777.9535 23.6349 26.0120 SMD 1747600 -17.4763 -3.53058 -11.6382 0 0 -159.716 PRESSURE: 1747600 -10984.5 444.585 78.022 444.585 -11478.1 -304.566 88.6482 -294.009 -13476 GPRESSURE: 1747600 967.617 220.731 141.254 149.541 739.83 -198.521 32.4271 -199.112 -1242.42 PRESSAVG: 1747600 805.685 142.361 138.318 142.361 719.773 -111.733 148.168 -104.536 -1446.28 GPRESSAVG: 1747600 803.942 146.058 144.231 139.142 718.341 -105.608 163.616 -115.06 -1442.76 ENERGY: 1747600 6491.2528 12306.0854 5046.4376 232.4813 -113284.1876 1057.0953 3.4197 0.0000 35176.0358 -52971.3797 308.1905 -88147.4155 -52797.2550 308.2861 -11979.5424 155.0093 455464.0569 26.3922 26.5070 SMD 1747700 -17.2177 -3.64926 -11.5518 0 0 -190.09 PRESSURE: 1747700 -11725.6 303.831 63.1759 303.831 -11594 -142.352 67.3315 -127.18 -14054.7 GPRESSURE: 1747700 437.861 105.727 0.983415 -46.2865 777.381 -272.811 -177.921 101.716 -1572.23 PRESSAVG: 1747700 768.398 174.572 77.5172 174.572 605.199 -29.6284 84.4956 -14.2235 -1430.84 GPRESSAVG: 1747700 772.433 171.865 89.7411 164.687 605.895 -43.0146 67.0904 -5.93146 -1424.04 ENERGY: 1747700 6458.8895 12265.3752 5030.9112 254.5364 -113664.3088 1340.9797 3.0770 0.0000 35339.8651 -52970.6746 309.6259 -88310.5397 -52779.3060 309.7993 -12458.0787 -118.9955 455339.5328 -19.0803 -15.2371 SMD 1747800 -16.768 -3.85481 -12.2696 0 -0 58.9038 PRESSURE: 1747800 -11733.9 150.516 -502.629 150.516 -11538.8 -14.666 -501.001 -4.67954 -14240.2 GPRESSURE: 1747800 225.916 -56.1774 -217.864 67.9568 721.406 68.7562 -266.546 -48.1636 -1879.41 PRESSAVG: 1747800 747.92 47.0202 -48.8039 47.0202 649.331 30.0995 -41.0768 41.8443 -1443.71 GPRESSAVG: 1747800 749 46.9354 -55.0047 59.0343 651.788 32.9977 -20.5034 40.8745 -1446.47 ENERGY: 1747800 6478.1632 12227.2435 5068.2184 241.2192 -113343.4027 1078.6784 2.2138 0.0000 35389.4338 -52858.2323 310.0602 -88247.6661 -52680.0700 310.7666 -12504.2851 -310.6970 454926.3270 -15.4874 -15.2280 SMD 1747900 -17.2684 -4.33325 -12.4261 0 -0 112.946 PRESSURE: 1747900 -11257.9 16.0202 -198.578 16.0202 -11743.2 -19.2325 -200.533 -5.9893 -13483.5 GPRESSURE: 1747900 539.094 -93.4226 28.6863 -199.315 578.97 123.821 60.1612 217.073 -1672.9 PRESSAVG: 1747900 802.619 72.725 15.6563 72.725 611.404 -55.7176 13.8337 -44.3672 -1418.92 GPRESSAVG: 1747900 801.81 77.3348 13.9418 70.2717 619.134 -49.9747 11.4278 -48.3517 -1435.99 ENERGY: 1747900 6438.1765 12319.4867 4998.8498 234.9763 -113348.2505 1152.6743 3.0290 0.0000 35269.3505 -52931.7074 309.0081 -88201.0579 -52741.0873 310.5339 -12161.5209 -184.9448 455748.3005 -1.6327 -5.0143 SMD 1748000 -17.4296 -4.37248 -12.09 0 0 -4.15682 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1748000 -10934.2 68.337 363.466 68.337 -11513.1 34.2911 369.941 47.4262 -12931 GPRESSURE: 1748000 1113.85 -42.9657 503.954 -48.3497 716.568 -128.715 312.789 -17.8922 -790.428 PRESSAVG: 1748000 695.835 100.342 58.3168 100.342 581.861 -143.807 59.5427 -130.847 -1373.9 GPRESSAVG: 1748000 697.444 101.205 58.8625 100.458 571.78 -145.369 43.328 -125.244 -1358.48 TIMING: 1748000 CPU: 11205.1, 0.0228796/step Wall: 11205.1, 0.0228796/step, 35.0249 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1748000 6426.0345 12360.4482 4975.1308 240.5932 -113363.8573 1217.0116 2.3309 0.0000 35274.0019 -52868.3062 309.0489 -88142.3081 -52679.3639 309.9824 -11792.7674 346.6629 455598.5870 -32.0698 -29.7510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1748000 WRITING COORDINATES TO DCD FILE AT STEP 1748000 WRITING COORDINATES TO RESTART FILE AT STEP 1748000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1748000 FINISHED WRITING RESTART VELOCITIES SMD 1748100 -17.3436 -3.92322 -11.4241 0 0 -235.855 PRESSURE: 1748100 -11052.2 136.587 144.622 136.587 -11124.7 152.638 160.587 158.993 -13288.7 GPRESSURE: 1748100 1195.8 220.287 113.469 114.948 986.729 -126.913 280.284 204.655 -1032.52 PRESSAVG: 1748100 757.195 45.8929 80.8382 45.8929 697.771 -31.1904 93.3687 -21.2489 -1485.34 GPRESSAVG: 1748100 759.108 47.8658 82.4235 41.5776 698.898 -32.1203 91.228 -22.7063 -1489.42 ENERGY: 1748100 6371.3585 12176.3112 5010.9136 246.4636 -113621.2116 1466.4849 2.0896 0.0000 35486.9202 -52860.6699 310.9143 -88347.5902 -52665.6934 311.0740 -11821.8724 383.3346 455483.0944 -10.1244 -10.4724 SMD 1748200 -16.9942 -3.5574 -11.6254 0 0 -166.26 PRESSURE: 1748200 -12205.3 -15.9066 -373.328 -15.9066 -11926.1 -183.094 -363.755 -174.265 -14245.3 GPRESSURE: 1748200 -151.02 241.436 -241.201 20.8789 123.197 -283.176 -291.091 -180.275 -1936.49 PRESSAVG: 1748200 787.316 109.782 -24.6969 109.782 631.897 -63.1939 -12.4963 -58.1909 -1321.05 GPRESSAVG: 1748200 787.749 106.209 -26.5142 119.519 624.413 -59.8203 -6.84522 -66.9944 -1316.83 ENERGY: 1748200 6481.9182 12373.5750 5013.1561 277.5540 -113318.7541 1009.3943 2.0322 0.0000 35186.0691 -52975.0553 308.2785 -88161.1244 -52788.7700 310.5105 -12792.2466 -654.7716 456476.1974 32.7206 31.7769 SMD 1748300 -17.3296 -3.70623 -11.2072 0 0 -311.904 PRESSURE: 1748300 -11936.8 -154.382 107.759 -154.382 -10902.2 -468.943 123.777 -456.769 -13340.3 GPRESSURE: 1748300 738.515 13.3203 6.8463 -150.67 1317.83 -414.472 140.397 -298.888 -768.806 PRESSAVG: 1748300 624.313 8.68138 -102.417 8.68138 643.337 -27.4801 -90.7623 -17.1657 -1328.5 GPRESSAVG: 1748300 618.146 -1.62824 -107.37 8.58978 650.336 -30.0037 -94.7242 -7.49878 -1321.46 ENERGY: 1748300 6422.6201 12302.2957 4994.3145 243.2214 -113328.4625 1093.7614 3.2412 0.0000 35248.4157 -53020.5925 308.8247 -88269.0083 -52834.9911 309.7844 -12059.7483 429.1806 456063.2989 -20.2837 -17.6589 SMD 1748400 -17.0656 -4.52739 -11.4816 0 0 -216.92 PRESSURE: 1748400 -12095.8 98.6603 -231.587 98.6603 -11901.2 197.66 -215.992 213.005 -13610.6 GPRESSURE: 1748400 485.087 235.858 -238.388 214.907 400.812 64.6188 -238.838 58.0007 -1409.17 PRESSAVG: 1748400 656.303 17.0206 -1.97658 17.0206 677.94 89.9141 16.2917 103.436 -1278.22 GPRESSAVG: 1748400 661.543 17.7545 -4.43203 9.62754 679.292 85.6295 24.5241 106.027 -1290.11 ENERGY: 1748400 6456.4770 12277.7261 5014.4582 263.3329 -113357.8180 1091.1539 2.3135 0.0000 35316.2214 -52936.1349 309.4188 -88252.3563 -52748.7242 310.2840 -12535.8841 -174.4247 456629.9844 18.6733 16.9087 SMD 1748500 -16.7799 -5.21554 -12.1222 0 -0 5.28734 PRESSURE: 1748500 -12091.5 -115.011 -171.411 -115.011 -12151.9 73.2716 -161.072 96.8384 -13605.7 GPRESSURE: 1748500 655.322 -221.938 -157.965 -58.7623 461.08 -51.5392 -212.077 -0.979689 -1479.86 PRESSAVG: 1748500 797.847 -21.9321 -54.9849 -21.9321 446.724 -63.1752 -40.6433 -43.1638 -1227.24 GPRESSAVG: 1748500 790.382 -2.29485 -45.4039 -33.3075 443.306 -65.0695 -46.3959 -41.756 -1224.96 ENERGY: 1748500 6473.3985 12264.3000 5017.8402 251.9038 -113676.8668 1336.8048 2.1664 0.0000 35328.9845 -53001.4684 309.5306 -88330.4529 -52817.2949 310.9475 -12616.3522 -121.1516 454862.6903 5.7778 2.9102 SMD 1748600 -17.2379 -5.1829 -12.4543 0 -0 120.296 PRESSURE: 1748600 -12217.6 350.553 255.389 350.553 -11639.2 -153.502 262.688 -133.066 -13630.1 GPRESSURE: 1748600 260.07 146.101 130.303 86.3738 788.845 -24.9892 230.264 -116.246 -1587.95 PRESSAVG: 1748600 651.345 89.7718 38.2572 89.7718 611.804 36.1349 48.7583 53.218 -1196.73 GPRESSAVG: 1748600 655.557 77.2097 40.262 100.43 612.998 37.6841 52.0312 51.1134 -1196.71 ENERGY: 1748600 6499.4507 12270.2390 5046.1516 268.4736 -113407.9864 1100.2071 2.5525 0.0000 35173.7198 -53047.1921 308.1703 -88220.9119 -52861.9340 310.7085 -12495.6182 -179.6781 455805.3198 22.1404 23.9480 SMD 1748700 -17.4258 -4.6951 -12.1898 0 -0 28.0659 PRESSURE: 1748700 -11614.5 367.238 153.149 367.238 -11517.8 136.709 163.369 169.366 -12945.6 GPRESSURE: 1748700 313.176 354.828 75.5561 177.003 518.035 22.749 98.5648 -110.767 -1342.31 PRESSAVG: 1748700 577.171 93.1484 15.2115 93.1484 708.813 -25.0776 20.8727 2.94108 -1260.53 GPRESSAVG: 1748700 564.639 96.0697 10.8092 92.6004 708.952 -21.3893 14.3582 4.64884 -1260.69 ENERGY: 1748700 6423.0464 12253.5072 5081.9698 253.8840 -113433.2481 1144.3341 4.2963 0.0000 35237.7950 -53034.4152 308.7316 -88272.2103 -52842.5525 309.9503 -12025.9591 -170.3654 455823.7894 8.4856 4.3004 SMD 1748800 -17.5454 -4.12137 -12.0807 0 0 -10.1783 PRESSURE: 1748800 -11535.7 106.319 329.023 106.319 -11205.5 126.844 340.57 154.352 -13402.7 GPRESSURE: 1748800 674.803 49.8191 125.733 157.912 923.312 -42.7182 261.211 -36.0778 -1033.27 PRESSAVG: 1748800 544.949 79.4872 49.5778 79.4872 630.451 -4.59909 60.9964 25.4056 -1243.48 GPRESSAVG: 1748800 554.911 82.9539 42.3934 83.6629 631.473 -8.73771 66.5473 25.1114 -1242.87 ENERGY: 1748800 6434.9057 12259.2477 4969.0940 232.0448 -113706.3680 1202.5454 5.1513 0.0000 35638.5678 -52964.8113 312.2430 -88603.3791 -52770.6072 310.3348 -12047.9765 188.2801 454961.2920 -22.6938 -18.8300 SMD 1748900 -17.3336 -3.9902 -12.1171 0 -0 2.1122 PRESSURE: 1748900 -11691.7 -258.045 -306.448 -258.045 -11635 -79.8602 -293.913 -60.6502 -13678.6 GPRESSURE: 1748900 619.089 -173.913 -132.553 -146.111 884.701 -65.4686 -223.701 -56.0769 -1427.2 PRESSAVG: 1748900 689.466 57.375 -67.0217 57.375 740.81 -36.7571 -53.1278 -16.2466 -1376.75 GPRESSAVG: 1748900 693.333 52.1413 -59.0872 54.2633 744.438 -34.4987 -62.8358 -22.7155 -1368.37 ENERGY: 1748900 6506.4642 12184.4171 5018.4151 259.4592 -113479.9427 1239.6873 3.2182 0.0000 35455.5431 -52812.7385 310.6394 -88268.2816 -52628.0684 311.1084 -12335.1038 25.5313 455011.2267 17.8416 23.1350 SMD 1749000 -16.8025 -4.38425 -12.2232 0 -0 38.6249 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1749000 -11432.3 -86.9144 -45.6903 -86.9144 -11942.8 156.93 -42.4504 175.899 -13147.6 GPRESSURE: 1749000 590.718 -251.063 25.3127 -264.274 248.787 -33.4957 97.28 173.65 -1376.99 PRESSAVG: 1749000 708.249 -59.8326 78.2146 -59.8326 537.136 32.3485 84.8051 53.2458 -1319.79 GPRESSAVG: 1749000 711.371 -50.8551 77.6513 -54.6178 532.669 28.6723 86.0978 66.8902 -1325.38 TIMING: 1749000 CPU: 11228, 0.0228852/step Wall: 11228, 0.0228852/step, 35.0271 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1749000 6435.8598 12238.1261 5007.1188 271.1535 -113538.3325 1275.1605 1.8894 0.0000 35486.6090 -52822.4155 310.9116 -88309.0245 -52634.2082 310.7473 -12174.2210 -179.1617 455433.9282 -24.8006 -27.1124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1749000 WRITING COORDINATES TO DCD FILE AT STEP 1749000 WRITING COORDINATES TO RESTART FILE AT STEP 1749000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1749000 FINISHED WRITING RESTART VELOCITIES SMD 1749100 -16.9255 -4.06336 -12.4093 0 -0 102.929 PRESSURE: 1749100 -10955.7 115.07 128.999 115.07 -11741.7 -262.305 138.143 -237.939 -13497.3 GPRESSURE: 1749100 1264.99 -68.8016 88.1616 102.585 693.597 -109.757 118.867 -200.987 -1189.6 PRESSAVG: 1749100 707.939 -26.8264 19.0566 -26.8264 458.207 -94.3645 24.7205 -74.1877 -1232.49 GPRESSAVG: 1749100 705.201 -39.377 12.1829 -26.5657 468.88 -91.107 29.6966 -79.7625 -1232.39 ENERGY: 1749100 6446.5529 12454.1676 5040.0697 272.7880 -113716.4784 1304.7263 3.1851 0.0000 35318.9685 -52876.0204 309.4428 -88194.9889 -52689.0592 310.8253 -12064.8845 256.3281 454551.6812 -22.1130 -19.4368 SMD 1749200 -17.1313 -3.30975 -12.0247 0 0 -31.0233 PRESSURE: 1749200 -11338.2 -500.867 -27.8045 -500.867 -11862.4 -170.968 -18.7756 -147.887 -13544.9 GPRESSURE: 1749200 984.668 -407.058 142.161 -388.784 436.519 -189.633 217.736 -81.745 -1481.13 PRESSAVG: 1749200 874.2 -94.3131 -3.12277 -94.3131 464.279 -41.0163 4.71776 -20.4483 -1315.46 GPRESSAVG: 1749200 878.442 -85.1612 5.94018 -100.36 453.661 -34.4675 4.81634 -28.0822 -1313.51 ENERGY: 1749200 6426.8262 12364.1264 4971.8621 235.3241 -113371.3646 1171.8410 2.8349 0.0000 35292.2719 -52906.2779 309.2089 -88198.5498 -52720.2821 310.2858 -12248.4987 -19.9796 455565.2769 7.6733 6.1961 SMD 1749300 -17.4152 -3.52952 -12.0206 0 0 -32.7828 PRESSURE: 1749300 -11465.6 124.924 55.5107 124.924 -11859 -162.34 62.1333 -137.516 -13930.4 GPRESSURE: 1749300 935.78 147.33 80.9634 109.168 563.766 -33.338 90.5561 -24.0787 -1690.17 PRESSAVG: 1749300 758.967 -30.137 12.2902 -30.137 509.099 -46.9307 19.3732 -24.0804 -1257.03 GPRESSAVG: 1749300 748.376 -25.2655 9.71727 -36.3353 512.494 -61.2005 16.9048 -12.4724 -1258.22 ENERGY: 1749300 6444.3199 12422.7625 4933.4280 261.4453 -113468.5128 1270.5158 2.6573 0.0000 35202.3483 -52931.0358 308.4211 -88133.3841 -52747.9484 309.6536 -12418.3185 -63.5403 456505.8955 3.6801 0.8827 SMD 1749400 -17.1905 -4.27628 -12.2947 0 -0 62.0722 PRESSURE: 1749400 -11560.5 86.0093 116.911 86.0093 -11947.2 -485.382 126.853 -468.9 -14143.8 GPRESSURE: 1749400 664.191 -183.305 140.427 126.969 587.567 -307.661 348.092 -263.792 -1399.96 PRESSAVG: 1749400 927.217 -3.11121 31.1262 -3.11121 575.249 -12.0865 37.4525 12.3281 -1443.02 GPRESSAVG: 1749400 924.032 -5.70192 25.8916 -1.0278 576.498 -0.2676 38.9058 14.6813 -1441.76 ENERGY: 1749400 6420.7425 12327.4606 5029.9809 231.4641 -113776.5435 1536.0748 2.8507 0.0000 35322.3493 -52905.6205 309.4725 -88227.9698 -52720.3581 309.4702 -12550.5021 -49.4008 456266.8184 19.8159 19.5915 SMD 1749500 -16.8974 -4.34136 -12.2443 0 -0 44.2372 PRESSURE: 1749500 -11498.3 192.913 142.408 192.913 -11139.7 -372.203 157.006 -359.1 -13738.1 GPRESSURE: 1749500 644.814 -4.1997 47.0004 24.304 974.263 -166.229 18.28 -319.295 -1348.29 PRESSAVG: 1749500 718.589 10.6133 103.754 10.6133 488.653 -139.325 114.339 -128.118 -1278.77 GPRESSAVG: 1749500 726.391 8.12933 109.413 16.2418 484.829 -147.354 112.079 -131.596 -1285.09 ENERGY: 1749500 6345.2366 12304.6569 4971.0466 248.0051 -113441.5241 1202.7097 3.5289 0.0000 35533.2293 -52833.1110 311.3201 -88366.3403 -52650.4684 310.2800 -12125.3647 90.2634 456883.0756 -23.8419 -24.6241 SMD 1749600 -17.0809 -3.79521 -11.6752 0 0 -153.821 PRESSURE: 1749600 -11925.3 101.019 154.228 101.019 -11941.1 -371.747 161.427 -354.923 -13653 GPRESSURE: 1749600 316.096 72.9445 157.789 -68.2095 389.6 4.24218 127.798 -150.277 -1476.93 PRESSAVG: 1749600 779.289 5.3185 124.804 5.3185 517.148 -76.3022 135.826 -60.2237 -1341.82 GPRESSAVG: 1749600 783.84 -2.87816 125.781 -0.2579 524.961 -64.0845 137.324 -68.2051 -1346.97 ENERGY: 1749600 6445.3536 12299.7411 4895.7636 233.6847 -113327.8738 1215.2566 1.8529 0.0000 35316.5192 -52919.7020 309.4214 -88236.2212 -52729.3371 310.3289 -12506.4900 -257.0773 455477.7438 -15.1268 -12.7227 SMD 1749700 -16.8077 -3.4066 -11.6458 0 0 -164.379 PRESSURE: 1749700 -11155.3 -46.6732 448.023 -46.6732 -11775.6 52.6804 453.43 53.8439 -13068 GPRESSURE: 1749700 1062.1 -34.7047 200.797 69.3556 505.949 243.396 370.505 121.42 -1331.77 PRESSAVG: 1749700 777.802 6.31527 144.511 6.31527 618.521 -97.1597 150.158 -87.5543 -1341.73 GPRESSAVG: 1749700 786.149 8.15193 132.668 18.7938 614.749 -101.578 147.697 -84.2541 -1342.96 ENERGY: 1749700 6449.4782 12338.2486 4976.6019 264.3790 -113310.6694 1026.3711 1.3158 0.0000 35365.7702 -52888.5048 309.8529 -88254.2750 -52697.1893 309.8193 -11999.6101 78.7606 456089.1533 18.1992 19.3134 SMD 1749800 -17.1151 -3.86821 -11.9794 0 0 -48.8272 PRESSURE: 1749800 -11027.7 -342.01 585.021 -342.01 -11598.4 -415.499 590.213 -416.805 -13823.7 GPRESSURE: 1749800 1047.97 -134.875 237.177 -296.459 649.352 -323.907 300.555 -264.361 -1577.76 PRESSAVG: 1749800 738.761 -70.9715 65.3738 -70.9715 607.392 -98.6213 69.9957 -99.4811 -1419.58 GPRESSAVG: 1749800 732.86 -66.0542 65.8637 -63.0923 595.935 -100.158 65.4637 -110.641 -1404.64 ENERGY: 1749800 6429.6860 12420.6669 4980.7793 247.7759 -113429.0873 1185.9934 1.4038 0.0000 35159.8079 -53002.9740 308.0484 -88162.7820 -52818.7769 309.3016 -12149.9111 39.8540 455071.9738 -24.4769 -25.2811 SMD 1749900 -17.4232 -4.31098 -12.424 0 -0 105.278 PRESSURE: 1749900 -11407.5 -72.5219 96.4349 -72.5219 -12527 -92.9006 101.303 -80.4821 -13723.8 GPRESSURE: 1749900 861.643 23.52 159.65 51.9565 345.681 -94.9659 20.5779 -95.7011 -1511.49 PRESSAVG: 1749900 885.727 -46.1743 63.2604 -46.1743 532.922 -95.4529 68.0471 -89.726 -1377.89 GPRESSAVG: 1749900 874.771 -53.8167 76.339 -59.1634 540.446 -98.6086 76.0908 -83.1614 -1380.41 ENERGY: 1749900 6387.2198 12234.4414 4993.4198 261.8526 -113559.2360 1262.1274 1.6399 0.0000 35331.3109 -53087.2243 309.5510 -88418.5352 -52900.9815 309.9053 -12552.7710 -101.3900 455389.2885 13.5852 11.6026 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1750000 -16.8992 -4.33274 -12.3388 0 -0 75.3223 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1750000 -11446.1 -356.283 275.259 -356.283 -11300.6 -397.269 286.064 -385.782 -13574.6 GPRESSURE: 1750000 889.712 -123.713 230.276 -119.786 675.663 -295.13 303.88 -127.893 -1338.55 PRESSAVG: 1750000 806.038 18.758 174.43 18.758 615.273 -96.9342 180.697 -82.2459 -1403.35 GPRESSAVG: 1750000 807.86 21.4463 166.621 22.0539 616.024 -97.1448 181.004 -79.7873 -1404.14 TIMING: 1750000 CPU: 11250.9, 0.022903/step Wall: 11250.9, 0.022903/step, 35.0479 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750000 6316.9586 12189.2037 5031.4925 276.8211 -113448.6073 1218.3530 1.7791 0.0000 35232.4796 -53181.5197 308.6851 -88413.9993 -52991.7376 308.8723 -12107.0996 75.6086 456171.6615 5.9864 6.5825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750000 WRITING COORDINATES TO DCD FILE AT STEP 1750000 WRITING COORDINATES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART VELOCITIES SMD 1750100 -17.0477 -3.78126 -12.1696 0 -0 16.174 PRESSURE: 1750100 -11715.4 -184.404 492.317 -184.404 -11787.3 100.865 510.829 105.052 -14225.7 GPRESSURE: 1750100 515.031 137.028 252.864 60.9427 420.968 -1.23611 471.204 65.3191 -1987.49 PRESSAVG: 1750100 745.406 -28.7692 33.6779 -28.7692 691.31 -113.021 49.6372 -106.745 -1368.57 GPRESSAVG: 1750100 755.491 -26.3453 37.3911 -23.4026 683.225 -103.483 41.9333 -113.099 -1374.35 ENERGY: 1750100 6508.8992 12279.6060 5030.1918 260.1315 -113691.0722 1115.5542 2.4736 0.0000 35299.9893 -53194.2266 309.2766 -88494.2159 -53009.0286 309.8995 -12576.1309 -350.4980 456296.3450 22.7151 21.4561 SMD 1750200 -17.4819 -3.27616 -12.184 0 -0 20.8277 PRESSURE: 1750200 -11993.3 73.8989 244.78 73.8989 -11694.6 -379.269 263.202 -367.682 -14108.6 GPRESSURE: 1750200 493.652 -8.96231 214.609 243.485 544.129 -181.331 243.596 -279.84 -1672.21 PRESSAVG: 1750200 738.657 129.848 138.542 129.848 705.966 -84.4634 155.402 -76.6594 -1441.38 GPRESSAVG: 1750200 734.862 115.464 138.11 117.741 712.129 -81.8993 161.214 -70.7451 -1435.61 ENERGY: 1750200 6445.1705 12119.9302 4990.9415 263.2836 -113823.1001 1397.8843 3.4916 0.0000 35385.6097 -53216.7886 310.0267 -88602.3983 -53034.7186 309.8828 -12598.8304 -211.4778 456569.2440 1.0801 3.7942 SMD 1750300 -17.5455 -3.70806 -12.0457 0 0 -27.5636 PRESSURE: 1750300 -12158.9 -2.50243 100.364 -2.50243 -11140.6 -241.327 114.126 -237.667 -13811.1 GPRESSURE: 1750300 247.106 -42.0382 78.0632 212.499 1014.73 -156.929 207.111 49.869 -1402.55 PRESSAVG: 1750300 761.405 69.0831 143.787 69.0831 692.974 -80.2437 158.542 -73.5665 -1459.9 GPRESSAVG: 1750300 754.183 76.9621 147.507 72.5621 700.844 -86.4097 153.164 -72.0238 -1457.97 ENERGY: 1750300 6404.0963 12217.2238 4983.9829 255.8240 -113878.2309 1317.1388 3.5881 0.0000 35431.0183 -53265.3586 310.4245 -88696.3769 -53080.7997 309.9756 -12370.2205 -46.9040 454535.7392 -1.8417 -0.9800 SMD 1750400 -17.1655 -4.16435 -12.232 0 -0 36.8196 PRESSURE: 1750400 -11131.6 286.276 -41.4621 286.276 -11271.9 -135.817 -26.7289 -129.724 -13614.7 GPRESSURE: 1750400 939.644 431.18 -70.6358 291.859 868.239 88.7608 -84.3602 139.886 -1161.96 PRESSAVG: 1750400 730.693 1.10713 102.511 1.10713 730.073 -66.8107 114.81 -63.7671 -1480.46 GPRESSAVG: 1750400 732.106 -0.0546784 106.369 4.82024 724.433 -72.55 112.461 -56.7271 -1482.07 ENERGY: 1750400 6394.8824 12282.2191 5021.7942 248.5852 -113740.0424 1242.1564 3.5737 0.0000 35313.6285 -53233.2028 309.3961 -88546.8314 -53042.9505 309.4893 -12006.0440 215.3081 455583.2574 -6.5634 -8.5098 SMD 1750500 -17.0535 -4.3953 -12.4784 0 -0 122.076 PRESSURE: 1750500 -12069.9 -62.623 279.077 -62.623 -12407.3 -329.647 294.447 -323.062 -14649.2 GPRESSURE: 1750500 232.975 163.896 251.609 -22.2581 100.083 -113.835 170.542 -204.917 -2270.61 PRESSAVG: 1750500 671.084 40.794 58.3872 40.794 622.821 -99.5832 72.6439 -95.648 -1290.03 GPRESSAVG: 1750500 683.381 46.9447 56.8468 29.9344 617.308 -97.0502 80.1727 -102.336 -1290.54 ENERGY: 1750500 6391.0588 12341.3905 5044.0434 223.9118 -113667.0609 1267.0092 3.7561 0.0000 35149.0999 -53246.7913 307.9546 -88395.8912 -53055.5695 308.9908 -13042.1598 -645.8515 456965.7276 1.2914 3.3831 SMD 1750600 -17.2721 -4.15624 -12.434 0 -0 106.294 PRESSURE: 1750600 -10796.6 234.786 -130.443 234.786 -11553.7 62.0864 -115.433 57.0829 -13747.2 GPRESSURE: 1750600 1179.71 208.254 38.4784 180.32 835.035 112.624 -77.7128 156.842 -1558.72 PRESSAVG: 1750600 743.66 50.2155 114.681 50.2155 624.698 -99.3131 130.834 -95.5066 -1387.22 GPRESSAVG: 1750600 735.151 48.0972 111.818 48.9362 628.558 -97.5408 133.043 -96.6183 -1392.57 ENERGY: 1750600 6385.6458 12315.1988 5014.0655 221.1913 -114029.3396 1396.2026 2.2193 0.0000 35368.3844 -53326.4320 309.8758 -88694.8164 -53141.4516 309.1726 -12032.4710 152.0078 454766.3245 -6.2881 -9.6203 SMD 1750700 -17.473 -3.50676 -12.6157 0 -0 169.06 PRESSURE: 1750700 -10742.8 123.413 -83.6233 123.413 -11347.2 -233.061 -73.2807 -236.156 -13152.3 GPRESSURE: 1750700 1164.42 251.389 -8.77273 93.2241 615.503 -11.2698 -75.8326 -122.74 -1002.22 PRESSAVG: 1750700 830.64 68.8991 102.653 68.8991 632.179 -91.1807 116.302 -96.4308 -1438.39 GPRESSAVG: 1750700 830.304 66.7704 99.811 73.6834 631.021 -102.357 105.558 -104.003 -1441.59 ENERGY: 1750700 6364.1946 12234.8494 5009.4137 248.1913 -114085.1156 1678.8519 1.9065 0.0000 35228.9104 -53318.7977 308.6538 -88547.7081 -53137.2951 309.4322 -11747.4605 259.2336 455085.0902 8.1434 6.5796 SMD 1750800 -17.6078 -3.07638 -12.5824 0 -0 157.155 PRESSURE: 1750800 -11568.6 -208.123 56.1415 -208.123 -12138.6 -383.565 62.2034 -389.53 -13736.9 GPRESSURE: 1750800 559.297 -330.587 124.145 -71.8847 423.278 -231.4 134.647 -180.157 -1352.14 PRESSAVG: 1750800 795.283 20.8139 30.1018 20.8139 569.692 -254.299 37.4749 -260.667 -1370.38 GPRESSAVG: 1750800 795.705 22.1806 33.6356 19.2585 574.287 -240.63 39.9013 -256.114 -1356.56 ENERGY: 1750800 6423.5902 12342.6881 5006.3491 235.4995 -113948.8491 1345.7767 1.9790 0.0000 35265.5936 -53327.3728 308.9752 -88592.9665 -53142.1231 309.2378 -12481.3968 -123.1881 455646.0219 -1.8004 4.4788 SMD 1750900 -17.6747 -3.20753 -12.5928 0 -0 160.418 PRESSURE: 1750900 -11083.2 -64.5343 188.078 -64.5343 -11482.8 -99.1298 194.794 -102.782 -13099.7 GPRESSURE: 1750900 1204.08 -48.1209 10.5032 -4.2068 885.489 -231.906 52.6221 -241.833 -977.2 PRESSAVG: 1750900 772.435 -63.4299 59.7944 -63.4299 614.736 -118.657 66.5949 -124.485 -1401.99 GPRESSAVG: 1750900 769.644 -66.2588 57.7713 -66.5065 619.884 -127.516 75.1211 -112.581 -1410.45 ENERGY: 1750900 6345.8667 12417.4258 5011.2046 250.1905 -113860.9418 1364.3477 2.2876 0.0000 35211.1261 -53258.4929 308.4980 -88469.6190 -53071.9992 309.0971 -11888.5718 370.7896 455569.0067 -4.9395 -6.9724 SMD 1751000 -17.6243 -3.32594 -12.1115 0 0 -7.13078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1751000 -11632.4 -93.2793 -43.6798 -93.2793 -11857.1 -44.9021 -33.5527 -45.5546 -13637.9 GPRESSURE: 1751000 692.22 -66.5495 -83.4609 -15.0278 328.575 -134.294 -139.257 -59.4319 -1416.2 PRESSAVG: 1751000 689.828 24.9501 5.088 24.9501 635.45 -175.365 13.3393 -174.05 -1382.76 GPRESSAVG: 1751000 697.956 33.812 10.6709 26.3775 628.921 -168.993 11.6847 -183.453 -1385.77 TIMING: 1751000 CPU: 11273.8, 0.0229024/step Wall: 11273.8, 0.0229024/step, 35.0406 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1751000 6437.8233 12301.8924 5018.6146 244.1335 -113858.1987 1246.4843 1.9481 0.0000 35277.3100 -53329.9924 309.0779 -88607.3024 -53143.2256 308.4854 -12375.7740 -131.8015 455796.1580 -19.1603 -19.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1751000 WRITING COORDINATES TO DCD FILE AT STEP 1751000 WRITING COORDINATES TO RESTART FILE AT STEP 1751000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1751000 FINISHED WRITING RESTART VELOCITIES SMD 1751100 -17.434 -3.4127 -11.7304 0 0 -139.873 PRESSURE: 1751100 -11035.1 -43.1496 -43.7089 -43.1496 -11272.2 -477.284 -27.3782 -484.935 -13756.7 GPRESSURE: 1751100 1038.56 -45.9451 -98.274 -228.153 1050.57 -221.258 35.1594 -535.127 -1278.71 PRESSAVG: 1751100 768.381 69.1989 59.1332 69.1989 577.033 -127.567 71.9633 -132.448 -1352.78 GPRESSAVG: 1751100 767.669 60.9472 50.599 70.1051 580.514 -128.333 66.7018 -134.276 -1346.86 ENERGY: 1751100 6295.7181 12277.3602 5055.8581 244.5041 -113661.0114 1167.7333 3.0003 0.0000 35223.8251 -53393.0121 308.6092 -88616.8372 -53199.3359 308.6286 -12021.3222 270.1376 455948.0735 -2.4548 0.4394 SMD 1751200 -17.2744 -3.55604 -12.1691 0 -0 12.1868 PRESSURE: 1751200 -11501.3 -34.8963 -120.77 -34.8963 -11700.5 -191.505 -103.983 -200.116 -13567.2 GPRESSURE: 1751200 981.785 51.2266 -93.4427 107.976 390.056 -228.551 -30.2536 -374.637 -1526.58 PRESSAVG: 1751200 689.413 -33.9687 91.859 -33.9687 583.212 -309.258 109.585 -317.769 -1321.84 GPRESSAVG: 1751200 686.422 -29.099 81.4161 -30.2095 579.812 -315.233 114.228 -317.242 -1309.75 ENERGY: 1751200 6353.6781 12317.0596 4933.3811 255.1295 -113581.5565 1206.2036 4.3425 0.0000 35222.2842 -53289.4780 308.5957 -88511.7622 -53104.2655 308.4048 -12256.3441 -51.5807 456784.0252 -16.4064 -14.5049 LDB: ============= START OF LOAD BALANCING ============== 11286 LDB: ============== END OF LOAD BALANCING =============== 11286 SMD 1751300 -16.7985 -3.76971 -12.2386 0 -0 35.9904 PRESSURE: 1751300 -11425.5 -174.196 645.078 -174.196 -11513.9 70.7216 656.025 64.4488 -13449.6 GPRESSURE: 1751300 856.073 -51.8233 507.681 134.386 800.22 34.0509 394.005 -72.9774 -1146.72 PRESSAVG: 1751300 697.596 29.7016 246.697 29.7016 544.241 -157.808 259.933 -168.989 -1249.6 GPRESSAVG: 1751300 699.457 32.523 262.437 36.8958 540.753 -154.287 247.752 -165.953 -1260.11 ENERGY: 1751300 6347.1791 12190.2962 5051.3742 252.7660 -113771.6146 1359.2274 3.8345 0.0000 35264.4855 -53302.4519 308.9655 -88566.9373 -53109.2934 309.0819 -12129.6610 169.8566 455592.5865 -2.5887 -6.6350 LDB: ============= START OF LOAD BALANCING ============== 11288.3 LDB: TIME 11288.3 LOAD: AVG 1.50756 MAX 1.5677 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22616 LDB: TIME 11288.3 LOAD: AVG 1.50756 MAX 1.5677 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22616 LDB: ============== END OF LOAD BALANCING =============== 11288.3 SMD 1751400 -16.5457 -3.83338 -12.3499 0 -0 74.3198 PRESSURE: 1751400 -11815 183.883 24.7684 183.883 -12075 130.709 34.9807 127.879 -13936.7 GPRESSURE: 1751400 483.35 101.907 -76.698 192.693 388.295 50.9176 7.72547 -85.6401 -1617.27 PRESSAVG: 1751400 853.837 41.3328 127.718 41.3328 596.798 -173.035 139.832 -177.103 -1386.6 GPRESSAVG: 1751400 850.99 45.4682 124.068 29.6205 593.182 -167.972 153.863 -178.03 -1386.95 ENERGY: 1751400 6349.1310 12202.9040 5033.0730 255.8524 -113536.5765 1252.3931 4.3778 0.0000 35227.9247 -53210.9205 308.6452 -88438.8452 -53020.8960 308.7329 -12608.8648 -248.5404 456301.9710 21.3453 19.0732 SMD 1751500 -16.9367 -3.70814 -12.0928 0 0 -15.3495 PRESSURE: 1751500 -11244.3 106.912 149.975 106.912 -11699.5 -176.065 166.501 -168.222 -13038.9 GPRESSURE: 1751500 1093.62 59.3152 108.469 -136.457 778.211 5.03046 163.559 -194.784 -775.383 PRESSAVG: 1751500 720.111 21.6014 75.5848 21.6014 492.429 -190.391 88.6496 -187.389 -1253.62 GPRESSAVG: 1751500 717.334 21.2995 72.0462 19.783 493.908 -196.61 91.4513 -187.125 -1253.47 ENERGY: 1751500 6337.4930 12165.8556 5002.3822 243.6067 -113424.8171 1296.2050 3.9122 0.0000 35165.4625 -53209.8999 308.0979 -88375.3624 -53022.8633 308.6015 -11994.2305 365.4813 455511.4857 -13.6931 -14.0758 SMD 1751600 -17.0531 -3.6705 -12.1989 0 -0 21.1591 PRESSURE: 1751600 -11760.3 86.4701 61.6782 86.4701 -11633.3 -544.763 74.9264 -537.648 -13527.3 GPRESSURE: 1751600 585.989 -25.1486 -74.7886 167.113 808.337 -406.358 81.9363 -296.157 -1139.63 PRESSAVG: 1751600 682.573 106.674 150.544 106.674 624.533 -175.211 167.088 -167.988 -1251.75 GPRESSAVG: 1751600 676.423 98.0943 156.259 114.707 630.479 -174.964 161.132 -165.515 -1251.99 ENERGY: 1751600 6510.6116 12260.4626 5005.8274 248.6973 -113587.9657 1211.3092 3.2729 0.0000 35077.8308 -53269.9539 307.3301 -88347.7847 -53089.8305 308.9229 -12306.9834 84.8990 455042.1517 18.4519 18.3043 SMD 1751700 -17.0104 -3.63932 -12.0513 0 0 -30.4781 PRESSURE: 1751700 -11682.2 -47.5054 240.927 -47.5054 -11785.2 -340.978 251.223 -343.656 -13190 GPRESSURE: 1751700 420.417 27.9733 101.782 122.411 510.884 -221.038 98.8215 -272.3 -1206.11 PRESSAVG: 1751700 565.604 -41.3094 110.23 -41.3094 635.766 -48.7003 123.216 -47.491 -1202.86 GPRESSAVG: 1751700 567.683 -39.5908 115.397 -34.6522 634.696 -43.3251 110.751 -51.9777 -1206.52 ENERGY: 1751700 6358.6701 12173.8930 5047.4032 255.3096 -113375.4413 1038.5932 3.2153 0.0000 35183.5981 -53314.7588 308.2568 -88498.3569 -53130.1585 308.1292 -12219.1227 -91.6022 455969.8194 -0.4952 -1.3794 SMD 1751800 -16.8861 -3.73991 -12.3717 0 -0 80.4872 PRESSURE: 1751800 -10873 -4.32769 -290.857 -4.32769 -11754.6 101.392 -280.114 92.9694 -12907.5 GPRESSURE: 1751800 1020.54 61.1899 -92.3084 -43.1898 426.586 16.3787 -174.691 84.5611 -1054.45 PRESSAVG: 1751800 531.146 47.7601 121.914 47.7601 634.919 -27.2887 132.175 -35.9924 -1156.36 GPRESSAVG: 1751800 531.974 47.4112 114.825 36.935 637.199 -35.7769 154.742 -34.3863 -1161.45 ENERGY: 1751800 6400.3173 12216.4028 5007.4323 247.0540 -113692.6632 1383.4627 3.4855 0.0000 35124.2293 -53310.2791 307.7367 -88434.5084 -53134.2055 308.3690 -11845.0503 130.8910 454844.2352 3.2345 2.5746 SMD 1751900 -16.7465 -3.74626 -12.3809 0 -0 83.3298 PRESSURE: 1751900 -11164.1 -186.836 9.82022 -186.836 -11404.9 -90.4537 19.8223 -86.9144 -12854.8 GPRESSURE: 1751900 741.279 85.4084 -85.6931 -30.7686 767.153 -92.3498 19.1493 98.5227 -1068.61 PRESSAVG: 1751900 600.63 128.071 -30.1934 128.071 630.391 -172.615 -19.5468 -172.369 -1222.59 GPRESSAVG: 1751900 605.462 131.779 -21.8829 122.556 635.057 -172.45 -30.3967 -159.318 -1220.54 ENERGY: 1751900 6324.3964 12101.2392 4981.4460 249.3445 -113112.0434 1081.3104 3.9315 0.0000 35018.0042 -53352.3711 306.8060 -88370.3753 -53164.5912 308.0315 -11807.9417 146.6086 454760.9388 2.8089 6.6583 SMD 1752000 -16.6798 -3.87747 -12.0671 0 0 -26.0229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1752000 -11428.8 228.311 298.773 228.311 -11626.1 -169.662 305.827 -163.318 -13480.1 GPRESSURE: 1752000 837.822 171.627 34.2352 -34.8838 834.471 -159.244 -57.937 -305.224 -1339.21 PRESSAVG: 1752000 688.957 112.156 106.418 112.156 606.106 -95.3843 114.47 -90.2851 -1347.13 GPRESSAVG: 1752000 693.195 113.46 88.4059 117.298 599.98 -98.2341 115.548 -107.466 -1337.26 TIMING: 1752000 CPU: 11296.8, 0.0229911/step Wall: 11296.8, 0.0229911/step, 35.17 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1752000 6384.4283 12101.7445 5000.8687 258.0329 -113214.3555 1000.6446 2.3626 0.0000 35165.6905 -53300.5834 308.0999 -88466.2738 -53113.2375 308.1401 -12178.3492 111.0274 454731.7256 -17.3567 -14.6964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1752000 WRITING COORDINATES TO DCD FILE AT STEP 1752000 WRITING COORDINATES TO RESTART FILE AT STEP 1752000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1752000 FINISHED WRITING RESTART VELOCITIES SMD 1752100 -16.8299 -3.96175 -11.7831 0 0 -125.022 PRESSURE: 1752100 -12014.1 74.1149 378.904 74.1149 -12463.7 -36.6814 391.888 -26.2641 -14040.3 GPRESSURE: 1752100 391.332 23.2271 132.554 -44.773 -35.0283 -117.723 123.38 -94.4904 -1827.67 PRESSAVG: 1752100 782.234 133.429 86.0098 133.429 546.885 -104.216 94.2816 -93.8895 -1306.92 GPRESSAVG: 1752100 777.972 136.222 89.6035 135.33 549.515 -106.428 96.1804 -90.6354 -1306.12 ENERGY: 1752100 6496.2522 12117.2170 5033.0903 247.2338 -113296.1561 821.4942 3.3247 0.0000 35324.3314 -53253.2123 309.4898 -88577.5438 -53063.6823 307.8648 -12839.3496 -490.4549 454619.3121 7.3984 7.1210 SMD 1752200 -16.5628 -3.93636 -11.6644 0 0 -166.627 PRESSURE: 1752200 -12317.4 93.0125 119.889 93.0125 -12048.6 -159.456 136.282 -154.27 -13292.2 GPRESSURE: 1752200 20.1912 95.2872 148.043 97.0216 431.343 -242.183 -76.8459 -2.44785 -1257.83 PRESSAVG: 1752200 684.777 111.662 54.3397 111.662 505.973 -41.9524 69.8653 -36.1159 -1185.63 GPRESSAVG: 1752200 681.875 102.567 61.4091 119.846 505.283 -30.0366 65.0626 -35.9979 -1198.3 ENERGY: 1752200 6468.6252 12135.4977 5051.6719 238.3920 -113319.5458 905.9961 2.8306 0.0000 35204.8820 -53311.6503 308.4433 -88516.5323 -53124.8810 308.4192 -12552.7580 -268.7636 454221.2772 1.7074 -3.7147 SMD 1752300 -16.7031 -3.77613 -11.3748 0 0 -267.561 PRESSURE: 1752300 -11949.9 363.54 -347.732 363.54 -12268.7 -183.135 -319.471 -187.784 -13711 GPRESSURE: 1752300 328.524 304.855 -289.069 377.891 25.9258 -169.934 -21.5141 -114.342 -1630.09 PRESSAVG: 1752300 642.134 67.472 -24.6598 67.472 571.545 -128.583 -2.5446 -128.599 -1235.37 GPRESSAVG: 1752300 653.608 80.3518 -24.942 56.2949 571.183 -137.893 -3.46587 -120.914 -1235.25 ENERGY: 1752300 6501.7631 12091.7907 5058.9969 243.2928 -113421.4417 1011.0704 4.2580 0.0000 35168.3346 -53341.9353 308.1231 -88510.2699 -53162.7638 308.7715 -12643.2104 -425.2134 454859.2827 -7.2313 -3.4871 SMD 1752400 -16.8738 -3.53065 -11.8011 0 0 -119.827 PRESSURE: 1752400 -11600.6 407.617 79.6128 407.617 -11641.9 -218.442 100.516 -232.668 -13540.6 GPRESSURE: 1752400 389.026 279.439 160.175 462.885 423.18 -234.037 125.226 -464.87 -1529.21 PRESSAVG: 1752400 734.482 135.033 62.147 135.033 566.178 -2.60905 85.9793 -6.58311 -1352.59 GPRESSAVG: 1752400 722.589 130.306 58.0245 126.636 566.531 -6.23438 102.642 -17.238 -1346.16 ENERGY: 1752400 6404.9521 12260.0628 5003.1743 261.5654 -113355.9101 1023.0543 3.3447 0.0000 35075.5979 -53324.1586 307.3106 -88399.7566 -53144.7305 308.6676 -12261.0165 -239.0024 453763.1947 -17.3094 -19.0132 SMD 1752500 -17.1347 -3.91912 -11.9377 0 0 -72.7245 PRESSURE: 1752500 -11371.8 288.222 -96.2294 288.222 -11232 68.1046 -72.6543 66.2284 -13563.9 GPRESSURE: 1752500 823.713 187.717 -209.37 103.006 793.485 -11.8713 -159.246 0.934838 -1370.02 PRESSAVG: 1752500 611.752 70.0621 27.7322 70.0621 557.43 -54.7713 47.4422 -62.8053 -1181.32 GPRESSAVG: 1752500 622.709 67.5403 33.2415 82.4201 545.579 -40.4587 34.3772 -66.0504 -1179.14 ENERGY: 1752500 6343.2305 12086.9967 5010.1303 232.3420 -113375.5682 1254.7094 3.3193 0.0000 35285.3449 -53159.4951 309.1482 -88444.8400 -52970.1061 307.9377 -12055.9175 82.3914 454312.2044 -4.0460 -3.6168 SMD 1752600 -17.3138 -4.05672 -12.3631 0 -0 74.7249 PRESSURE: 1752600 -11336.3 342.933 257.28 342.933 -11287.8 -141.532 272.553 -129.636 -12883.6 GPRESSURE: 1752600 968.042 207.474 263.382 17.5962 1051.24 23.0893 320.545 -150.104 -900.166 PRESSAVG: 1752600 578.625 133.733 107.292 133.733 680.219 -21.1955 128.426 -18.1959 -1308.53 GPRESSAVG: 1752600 588.33 129.985 100.158 135.653 692.389 -25.8233 117.291 -16.1262 -1309.93 ENERGY: 1752600 6452.2556 12151.3202 5033.0371 243.8125 -113475.9945 1373.6532 2.5305 0.0000 35015.0340 -53204.3515 306.7800 -88219.3855 -53023.2169 308.1446 -11835.9148 373.0384 454804.7969 -16.5615 -9.7375 SMD 1752700 -17.2496 -3.80203 -12.182 0 -0 11.4788 PRESSURE: 1752700 -12328.6 193.353 109.428 193.353 -11574.9 114.613 119.403 126.986 -13591.2 GPRESSURE: 1752700 330.292 -34.6359 189.365 51.8888 551.048 75.3635 90.7233 67.9568 -1401.54 PRESSAVG: 1752700 674.993 145.373 130.261 145.373 612.845 55.6065 141.705 68.6226 -1378.22 GPRESSAVG: 1752700 667.589 142.15 122.525 141.76 609.095 48.5563 155.884 69.4065 -1378.94 ENERGY: 1752700 6415.0120 12184.1732 4963.6447 248.4976 -113435.4455 1098.4208 2.4412 0.0000 35154.1401 -53369.1159 307.9987 -88523.2560 -53182.4418 308.0499 -12498.2457 -173.3982 455023.1020 -30.1270 -34.0840 SMD 1752800 -17.2734 -3.59869 -12.0128 0 0 -47.6494 PRESSURE: 1752800 -12444.1 58.9131 -2.03168 58.9131 -11769.4 -40.8699 12.6889 -38.664 -13597.2 GPRESSURE: 1752800 466.251 -98.0052 52.5028 109.799 373.169 38.4003 -21.9222 -251.673 -1333.93 PRESSAVG: 1752800 661.999 142.765 20.6636 142.765 591.345 -46.5202 32.0305 -39.3867 -1194.96 GPRESSAVG: 1752800 653.36 147.16 29.3211 146.005 606.136 -46.3383 37.0691 -41.2084 -1197.15 ENERGY: 1752800 6398.8134 12183.9032 5012.9198 244.4219 -113305.1189 1062.9220 2.5474 0.0000 35009.3177 -53390.2736 306.7299 -88399.5913 -53199.4016 308.2468 -12603.5239 -164.8372 455841.3053 19.4627 20.7807 SMD 1752900 -16.9311 -3.35985 -11.862 0 0 -100.387 PRESSURE: 1752900 -11644.5 214.99 -421.067 214.99 -11213.2 164.766 -415.187 163.294 -13397.7 GPRESSURE: 1752900 761.632 -35.3642 -399.699 123.098 934.654 59.0379 -320.341 -209.256 -845.902 PRESSAVG: 1752900 671.382 28.6073 -28.3859 28.6073 580.151 -94.932 -19.0818 -94.2815 -1220.39 GPRESSAVG: 1752900 669.629 31.2676 -23.4327 33.7477 564.589 -88.9235 -34.6624 -86.7507 -1221.53 ENERGY: 1752900 6357.3621 12161.2475 5020.7940 245.3043 -113817.9730 1511.8160 0.6032 0.0000 35197.3271 -53323.5188 308.3771 -88520.8459 -53142.3828 308.3194 -12085.1396 283.4612 454790.9063 10.3806 4.2298 SMD 1753000 -16.6784 -3.71787 -11.8097 0 0 -118.917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1753000 -10907.6 286.543 6.20755 286.543 -11390.4 182.298 13.4623 176.765 -13355.7 GPRESSURE: 1753000 1284.43 145.077 236.856 297.543 1169.78 55.7005 -71.1262 53.7663 -901.113 PRESSAVG: 1753000 785.924 165.26 -6.8662 165.26 476.866 -80.6884 -2.34243 -85.2305 -1356.7 GPRESSAVG: 1753000 779.537 163.076 -8.08609 161.955 476.476 -67.8234 6.24712 -102.465 -1359.37 TIMING: 1753000 CPU: 11320, 0.0231392/step Wall: 11320, 0.0231392/step, 35.3901 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1753000 6412.8467 12236.5601 5030.9930 237.4165 -113698.8867 1383.3943 1.1908 0.0000 35107.4820 -53289.0034 307.5899 -88396.4853 -53104.8108 308.7483 -11884.5586 517.7008 454329.1931 -31.3022 -34.4513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1753000 WRITING COORDINATES TO DCD FILE AT STEP 1753000 WRITING COORDINATES TO RESTART FILE AT STEP 1753000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1753000 FINISHED WRITING RESTART VELOCITIES SMD 1753100 -17.2081 -4.08529 -12.0482 0 0 -36.4017 PRESSURE: 1753100 -11956.1 53.5546 74.7943 53.5546 -11795.4 2.58013 85.8083 -4.69004 -13632.2 GPRESSURE: 1753100 187.059 -155.175 201.84 10.8661 478.629 37.5252 -158.037 -66.0674 -1523.78 PRESSAVG: 1753100 779.597 72.9989 11.4059 72.9989 624.607 -74.7799 18.7815 -79.7922 -1417.93 GPRESSAVG: 1753100 779.498 77.7493 16.8936 70.1202 625.01 -78.5522 20.2305 -65.9506 -1413.3 ENERGY: 1753100 6485.3603 12279.7671 5076.0096 254.8968 -113605.4917 1089.0756 1.7847 0.0000 35078.0627 -53340.5348 307.3322 -88418.5975 -53141.9582 308.0464 -12461.2514 -286.0307 455426.5632 -4.5758 -2.9300 SMD 1753200 -17.1838 -4.24755 -12.1469 0 0 -2.47312 PRESSURE: 1753200 -11098.9 379.601 -35.0922 379.601 -11452.7 -166.145 -22.4014 -175.097 -13906.1 GPRESSURE: 1753200 723.473 433.733 28.8232 444.896 565.532 -386.131 -99.6888 -453.099 -1780.83 PRESSAVG: 1753200 792.927 260.517 41.2837 260.517 631.68 -60.7911 55.2133 -70.1177 -1461.66 GPRESSAVG: 1753200 797.845 266.767 34.9254 254.981 633.985 -66.1953 51.1744 -68.7756 -1462.52 ENERGY: 1753200 6417.0906 12111.1259 4970.0509 237.7112 -113366.4416 983.5479 1.6987 0.0000 35374.5398 -53270.6764 309.9297 -88645.2163 -53079.8318 307.9872 -12152.5741 -163.9416 454891.9004 -12.3500 -10.2285 SMD 1753300 -17.0904 -4.01964 -11.7946 0 0 -125.188 PRESSURE: 1753300 -11340.8 42.7031 318.816 42.7031 -11985.8 81.4115 336.562 74.4934 -13018 GPRESSURE: 1753300 506.303 103.598 216.393 126.532 536.255 124.135 206.132 97.5958 -1134.31 PRESSAVG: 1753300 774.337 81.2179 -41.0805 81.2179 546.381 -43.3651 -24.5311 -51.4422 -1338.66 GPRESSAVG: 1753300 768.092 78.4142 -44.7093 89.4502 556.295 -38.1583 -24.6533 -53.8157 -1333.84 ENERGY: 1753300 6515.5733 12282.4284 5060.6610 259.7431 -113470.0243 1196.6023 3.0013 0.0000 34860.3091 -53291.7057 305.4243 -88152.0149 -53111.7222 308.7683 -12114.8982 -30.5829 454981.6241 -5.9819 -3.1501 SMD 1753400 -17.0191 -3.83816 -11.8116 0 0 -119.629 PRESSURE: 1753400 -11786.4 -458.937 -170.765 -458.937 -12285.6 58.2231 -153.158 53.2659 -13653.5 GPRESSURE: 1753400 492.777 -211.977 -61.3704 -128.343 148.836 -55.5101 -139.953 136.972 -1635.44 PRESSAVG: 1753400 738.358 55.1246 -35.4957 55.1246 654.484 -63.6304 -18.6236 -69.8402 -1284.36 GPRESSAVG: 1753400 747.669 57.035 -36.2943 54.0343 642.554 -68.9965 -3.70682 -67.2607 -1285.89 ENERGY: 1753400 6442.3546 12113.9057 5034.4408 229.4700 -113170.4346 874.5007 3.2402 0.0000 35049.4136 -53423.1091 307.0812 -88472.5227 -53234.9106 307.4587 -12575.1917 -331.2772 455819.0780 36.1603 34.7784 SMD 1753500 -16.5533 -3.95774 -11.7977 0 0 -124.82 PRESSURE: 1753500 -11418.9 -343.823 26.8144 -343.823 -11337.8 -286.641 36.2655 -285.285 -13702.6 GPRESSURE: 1753500 697.242 67.7975 243.542 -23.9373 1068.55 -210.105 92.6334 -264.26 -1381.78 PRESSAVG: 1753500 724.559 -27.7519 30.6664 -27.7519 590.319 1.20583 45.0697 1.67001 -1285.36 GPRESSAVG: 1753500 722.018 -35.0455 34.0758 -26.0616 586.173 5.98021 31.599 -3.09387 -1285.22 ENERGY: 1753500 6365.9007 12168.8766 5011.1955 266.3737 -113565.9486 1306.0020 2.3613 0.0000 34998.0663 -53447.1724 306.6313 -88445.2387 -53266.2681 307.9527 -12153.0801 128.0044 454425.0750 9.8401 7.6566 SMD 1753600 -16.6886 -3.84359 -11.7403 0 0 -145.105 PRESSURE: 1753600 -11853.6 -71.0334 -585.749 -71.0334 -11976.1 -214.25 -571.424 -212.691 -14242.3 GPRESSURE: 1753600 154.065 219.285 -356.102 245.062 167.849 39.261 -535.605 -96.189 -1983.29 PRESSAVG: 1753600 617.309 160.797 -89.5998 160.797 607.924 -74.9997 -78.4817 -71.5919 -1172.51 GPRESSAVG: 1753600 611.23 162.573 -81.6705 155.689 620.679 -79.291 -80.0141 -76.2374 -1178.38 ENERGY: 1753600 6548.1841 12266.6393 5023.5377 242.7954 -113216.9883 915.6067 3.0930 0.0000 34818.0376 -53399.0945 305.0540 -88217.1321 -53213.9847 307.8651 -12690.6837 -553.7934 456377.6721 17.5743 17.8440 SMD 1753700 -16.4599 -3.86729 -11.833 0 0 -113.244 PRESSURE: 1753700 -10952.5 -33.7331 17.4795 -33.7331 -11208.1 -322.678 31.2613 -331.354 -13321.6 GPRESSURE: 1753700 1152.44 -50.726 46.8592 -97.3007 932.531 61.2118 -17.2503 -13.9406 -1042.25 PRESSAVG: 1753700 726.876 9.07186 -97.0473 9.07186 648.502 -95.1296 -82.2158 -100.704 -1309.94 GPRESSAVG: 1753700 728.398 3.09929 -104.969 21.1178 636.315 -101.056 -77.124 -88.8595 -1303.9 ENERGY: 1753700 6387.1672 12173.1528 5054.5944 240.0535 -113744.8449 1383.6284 2.6235 0.0000 35185.8169 -53317.8081 308.2762 -88503.6250 -53127.4716 307.9690 -11827.4008 347.5737 454823.1692 21.8144 20.2695 SMD 1753800 -16.0706 -3.74873 -12.1334 0 0 -9.23179 PRESSURE: 1753800 -11688.5 269.241 -194.012 269.241 -11658 -449.675 -176.821 -462.37 -13180.3 GPRESSURE: 1753800 628.736 278.395 -106.953 176.809 561.757 -198.204 -379.366 -155.836 -1183.67 PRESSAVG: 1753800 670.106 95.6974 -76.7762 95.6974 644.078 -8.79323 -62.4419 -17.3643 -1305.42 GPRESSAVG: 1753800 674.906 94.8062 -69.7411 87.8375 647.595 0.7402 -62.6513 -25.9297 -1305.13 ENERGY: 1753800 6471.0002 12192.3057 5080.8605 250.7069 -113605.1085 1221.9485 4.2683 0.0000 35094.9253 -53289.0930 307.4799 -88384.0183 -53104.9804 307.1160 -12175.6117 2.2755 454748.9142 2.9211 5.7910 SMD 1753900 -16.4214 -3.74043 -11.7465 0 0 -143.991 PRESSURE: 1753900 -11560.5 142.167 -55.6278 142.167 -11743.5 318.213 -36.7707 315.029 -13848.5 GPRESSURE: 1753900 498.129 -95.4767 -155.27 82.3764 279.047 172.786 145.248 319.036 -1898.96 PRESSAVG: 1753900 690.955 41.9906 -20.9157 41.9906 555.423 22.5485 -5.60882 14.1221 -1186.6 GPRESSAVG: 1753900 690.981 43.8808 -18.4405 37.6256 563.715 13.4733 -12.9985 15.6963 -1186.82 ENERGY: 1753900 6449.4879 12378.4947 5006.0472 225.1689 -113373.3982 895.0881 3.6436 0.0000 35135.2360 -53280.2318 307.8331 -88415.4678 -53095.0141 308.2775 -12384.1536 -373.9289 455975.8945 19.9249 22.6263 SMD 1754000 -16.666 -3.55589 -11.8775 0 0 -98.837 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1754000 -11479.9 -325.231 -200.91 -325.231 -11454.4 -81.6427 -181.925 -77.7443 -13372 GPRESSURE: 1754000 881.533 -76.6582 -212.92 -148.084 946.446 98.43 -221.025 156.487 -986.565 PRESSAVG: 1754000 608.752 -30.2402 -95.8766 -30.2402 579.69 33.3205 -74.5521 31.3338 -1234.67 GPRESSAVG: 1754000 615.235 -18.5122 -106.502 -34.3206 583.904 41.9485 -74.518 37.5122 -1238.33 TIMING: 1754000 CPU: 11342.9, 0.0229545/step Wall: 11342.9, 0.0229545/step, 35.1012 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1754000 6317.3400 12209.0058 5028.6566 245.1215 -113646.4318 1308.5595 2.7494 0.0000 35289.2806 -53245.7184 309.1827 -88534.9990 -53054.1722 307.9971 -12102.1340 280.4710 455297.6896 -15.4103 -13.0640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1754000 WRITING COORDINATES TO DCD FILE AT STEP 1754000 WRITING COORDINATES TO RESTART FILE AT STEP 1754000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1754000 FINISHED WRITING RESTART VELOCITIES SMD 1754100 -16.3983 -3.58859 -12.1319 0 0 -10.7954 PRESSURE: 1754100 -12006.8 77.244 82.3987 77.244 -11945.6 -21.1508 98.2654 -15.1546 -13346.2 GPRESSURE: 1754100 436.938 170.487 -87.5733 25.9872 558.229 137.973 -6.58221 117.695 -1048.72 PRESSAVG: 1754100 629.865 132.767 47.6921 132.767 574.162 54.246 67.4549 53.437 -1217.23 GPRESSAVG: 1754100 627.051 124.424 54.0394 145.618 565.706 46.4259 71.9538 50.5193 -1211.82 ENERGY: 1754100 6381.0799 12234.1535 5038.7186 246.4200 -113612.1270 1279.6929 2.7110 0.0000 35071.9966 -53357.3545 307.2790 -88429.3512 -53175.6140 308.3009 -12432.8846 -17.8501 455359.4508 -4.4004 -6.3548 SMD 1754200 -16.8598 -3.85228 -12.2149 0 -0 17.6779 PRESSURE: 1754200 -12084.5 193.495 154.677 193.495 -11837.7 321.273 162.219 331.47 -13627.7 GPRESSURE: 1754200 595.308 102.524 83.8348 217.045 549.595 281.924 84.7853 305.035 -1426.02 PRESSAVG: 1754200 584.036 77.1635 45.3441 77.1635 524.299 72.6551 56.4692 80.0761 -1094.97 GPRESSAVG: 1754200 589.731 73.153 35.1879 77.2505 519.557 68.2357 55.9042 78.1061 -1106.15 ENERGY: 1754200 6398.9564 12261.1666 5050.7067 232.5138 -113595.2027 1190.1713 2.5581 0.0000 35119.8006 -53339.3293 307.6979 -88459.1299 -53150.9998 307.9548 -12516.6255 -93.7051 455373.0212 4.4538 1.0476 SMD 1754300 -16.9471 -4.3466 -11.8411 0 0 -112.532 PRESSURE: 1754300 -11741.2 -94.2135 143.261 -94.2135 -11251.6 223.898 157.232 230.041 -13326.2 GPRESSURE: 1754300 886.383 37.3242 126.877 52.7298 987.289 79.1217 266.863 121.817 -992.779 PRESSAVG: 1754300 695.615 49.5733 66.1655 49.5733 632.607 89.3329 75.1775 98.7756 -1299.15 GPRESSAVG: 1754300 691.943 59.1407 77.3707 37.5416 631.808 89.2396 76.5292 96.2121 -1291.23 ENERGY: 1754300 6457.5107 12248.7653 5042.0712 235.1536 -113571.3242 1204.2589 1.5400 0.0000 35016.4946 -53365.5299 306.7927 -88382.0245 -53185.7933 307.3358 -12106.3216 293.6310 455543.4573 9.6895 10.8412 SMD 1754400 -17.0225 -4.38686 -11.6355 0 0 -184.3 PRESSURE: 1754400 -11846 160.597 439.726 160.597 -10764.8 213.478 457.82 215.498 -13436.3 GPRESSURE: 1754400 635.978 142.693 288.71 -51.5353 997.824 -4.60596 397.985 69.9497 -1215.27 PRESSAVG: 1754400 586.512 4.82931 55.0317 4.82931 690.391 34.8323 71.0653 36.582 -1307.86 GPRESSAVG: 1754400 574.863 0.906085 54.2931 23.7978 687.149 40.7971 74.2157 40.9096 -1309.53 ENERGY: 1754400 6388.4763 12205.4231 5055.9903 238.2288 -113729.3297 1341.4847 1.5545 0.0000 35230.1474 -53268.0246 308.6646 -88498.1720 -53086.8456 308.7178 -12015.7238 139.5103 455458.2973 -10.3177 -15.8390 SMD 1754500 -16.925 -4.10868 -11.7187 0 0 -155.725 PRESSURE: 1754500 -11767.8 134.478 258.134 134.478 -11466.9 12.8868 275.41 11.3942 -12991.8 GPRESSURE: 1754500 551.234 -106.45 252.356 -96.4497 469.841 8.74793 412.109 -203.021 -1042.85 PRESSAVG: 1754500 550.587 84.8828 1.81492 84.8828 780.631 -52.9599 20.244 -51.8995 -1291.1 GPRESSAVG: 1754500 550.73 81.9591 1.22048 75.9568 785.682 -61.3433 17.6861 -52.754 -1291.22 ENERGY: 1754500 6383.1556 12257.9312 5043.4165 245.6887 -113764.2862 1334.1372 1.7065 0.0000 35185.4319 -53312.8186 308.2729 -88498.2505 -53120.8691 308.2680 -12075.4949 -7.2573 456624.9013 13.3737 15.0655 SMD 1754600 -16.8485 -3.99505 -11.9171 0 0 -87.1689 PRESSURE: 1754600 -12104 -213.937 -43.2857 -213.937 -12044.4 -68.1887 -32.9442 -67.8503 -12786.8 GPRESSURE: 1754600 448.052 13.111 73.9061 -75.497 438.091 -137.834 139.164 -256.946 -895.372 PRESSAVG: 1754600 557.629 22.4954 23.4777 22.4954 566.954 63.4329 39.4633 61.3476 -1180.61 GPRESSAVG: 1754600 573.593 21.6114 24.4824 17.721 582.468 67.3925 40.3874 66.8177 -1180.69 ENERGY: 1754600 6365.9974 12251.9283 5020.5297 238.8435 -114101.3361 1522.7594 0.9427 0.0000 35411.0402 -53289.2948 310.2495 -88700.3350 -53098.9819 308.4032 -12311.7074 -3.0763 456363.6674 -18.6764 -8.2088 SMD 1754700 -16.8131 -4.02028 -11.8298 0 0 -117.837 PRESSURE: 1754700 -11611.5 -438.459 -62.8879 -438.459 -11902.5 16.8033 -52.7812 25.4548 -13529.5 GPRESSURE: 1754700 751.315 -37.5759 10.2677 -4.74348 343.41 -101.239 21.5448 -117.889 -1464.06 PRESSAVG: 1754700 537.267 22.4382 104.399 22.4382 634.289 -65.0349 113.278 -60.8197 -1176 GPRESSAVG: 1754700 534.896 30.3575 94.6804 27.1871 628.089 -62.9028 113.235 -63.5167 -1177.39 ENERGY: 1754700 6442.9192 12313.5320 5018.4501 247.0962 -113623.3717 1224.6958 1.7715 0.0000 35143.9702 -53230.9367 307.9096 -88374.9069 -53048.9491 309.0711 -12347.8113 -123.1130 457160.7021 -1.4807 -4.8008 SMD 1754800 -16.3706 -4.1073 -11.7905 0 0 -131.845 PRESSURE: 1754800 -12270.5 15.0982 425.901 15.0982 -11895.1 201.804 442.148 213.467 -13960.4 GPRESSURE: 1754800 549.146 20.3315 407.544 135.705 429.861 81.5388 363.183 -78.0339 -1606.13 PRESSAVG: 1754800 698.151 93.6479 102.059 93.6479 594.114 64.36 116.247 77.5261 -1258.08 GPRESSAVG: 1754800 691.812 94.8511 119.736 94.0367 583.674 70.7954 108.309 79.4572 -1253 ENERGY: 1754800 6456.4459 12227.2815 5064.8908 246.2506 -113702.8060 1360.3228 3.3274 0.0000 35210.6761 -53133.6109 308.4940 -88344.2870 -52951.7469 309.3211 -12708.6933 -209.0393 457033.7465 11.3949 7.4965 SMD 1754900 -16.6946 -3.98171 -11.5681 0 0 -209.437 PRESSURE: 1754900 -11296.8 30.5389 32.0713 30.5389 -11274.2 317.997 49.172 327.293 -13432.5 GPRESSURE: 1754900 756.446 -31.4328 72.2935 79.2634 627.293 127.721 12.2022 153.889 -1451.46 PRESSAVG: 1754900 668.186 31.6185 175.834 31.6185 670.207 77.9679 192.814 88.7037 -1270.57 GPRESSAVG: 1754900 658.589 29.7176 155.164 29.9478 666.884 77.6034 201.061 79.0952 -1275.42 ENERGY: 1754900 6468.1612 12316.9854 5089.1633 244.7859 -113766.5307 1268.6768 2.6593 0.0000 35239.7899 -53136.3088 308.7491 -88376.0987 -52953.8259 309.2180 -12001.1271 -22.5725 457132.3504 22.6095 16.6827 SMD 1755000 -16.8848 -4.09415 -11.7814 0 0 -135.682 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1755000 -11140.6 -90.6506 439.187 -90.6506 -11528.3 -12.6482 450.258 4.93566 -13456.4 GPRESSURE: 1755000 697.417 106.122 290.879 39.1696 512.979 4.36036 113.574 179.383 -1457.24 PRESSAVG: 1755000 604.143 23.7588 64.9667 23.7588 633.349 85.7165 81.269 99.1641 -1233.54 GPRESSAVG: 1755000 609.662 16.8325 69.3169 17.114 635.133 85.1058 82.5997 101.449 -1226.6 TIMING: 1755000 CPU: 11365.8, 0.0229383/step Wall: 11365.8, 0.0229383/step, 35.07 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1755000 6359.0673 12161.3696 5042.4995 242.6164 -113512.9652 1401.4951 2.1741 0.0000 35187.4836 -53116.2597 308.2908 -88303.7433 -52928.2052 309.6874 -12041.7459 -82.2828 457511.8532 1.3186 6.0657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1755000 WRITING COORDINATES TO DCD FILE AT STEP 1755000 WRITING COORDINATES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART VELOCITIES SMD 1755100 -16.6828 -4.3827 -12.2901 0 -0 40.6733 PRESSURE: 1755100 -10970.5 -157.039 102.343 -157.039 -11023.4 -56.2008 117.72 -41.4512 -13592.8 GPRESSURE: 1755100 938.616 -178.59 -16.6803 -150.932 904.333 -97.1981 -109.853 -21.7969 -1305.76 PRESSAVG: 1755100 595.352 44.5607 65.8027 44.5607 677.826 -14.6254 78.185 2.1908 -1293.68 GPRESSAVG: 1755100 602.056 50.2519 72.4907 51.258 687.07 -15.4652 70.0735 0.418427 -1295.89 ENERGY: 1755100 6477.1805 12250.9928 5017.5814 214.9070 -113581.8184 1363.5583 2.8156 0.0000 35166.3108 -53088.4719 308.1053 -88254.7827 -52903.9652 308.6765 -11862.2471 179.0626 456964.4421 -6.8355 -2.2531 SMD 1755200 -17.2511 -3.85093 -12.3105 0 -0 47.405 PRESSURE: 1755200 -11620.3 168.369 -140.044 168.369 -11588.6 -482.584 -128.518 -465.94 -13433.8 GPRESSURE: 1755200 622.533 -80.5215 -115.065 205.281 479.869 -453.447 -120.915 -177.137 -1333.39 PRESSAVG: 1755200 644.776 102.074 11.7563 102.074 682.427 -82.1825 26.3518 -65.4716 -1341.92 GPRESSAVG: 1755200 649.224 104.819 10.971 111.93 673.334 -87.6854 34.9491 -63.0455 -1345.17 ENERGY: 1755200 6462.1960 12278.1911 5003.6059 230.1010 -113614.3544 1399.3733 2.6032 0.0000 35111.0742 -53127.2098 307.6214 -88238.2840 -52938.9033 308.8752 -12214.2296 -76.9960 456867.5255 -4.9059 -7.5383 LDB: ============= START OF LOAD BALANCING ============== 11378.1 LDB: ============== END OF LOAD BALANCING =============== 11378.1 SMD 1755300 -17.4934 -3.37515 -12.1707 0 0 -1.49599 PRESSURE: 1755300 -11785 78.272 222.914 78.272 -11399.3 85.3098 224.433 97.2283 -13353.9 GPRESSURE: 1755300 806.171 104.004 309.027 208.599 772.28 59.0671 239.033 202.076 -1007.13 PRESSAVG: 1755300 539.018 68.748 124.932 68.748 614.084 -25.9191 132.146 -10.1455 -1164.79 GPRESSAVG: 1755300 534.755 65.8739 129.71 58.4093 621.705 -21.3715 130.543 -10.3159 -1168.08 ENERGY: 1755300 6402.7893 12233.2341 5048.1633 271.4088 -113513.4534 1280.6498 2.0016 0.0000 35135.5300 -53139.6765 307.8357 -88275.2065 -52950.5183 309.0705 -12179.3855 190.4391 456565.9388 -3.8969 -3.8734 LDB: ============= START OF LOAD BALANCING ============== 11380.4 LDB: TIME 11380.4 LOAD: AVG 1.50294 MAX 1.55336 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22271 LDB: TIME 11380.4 LOAD: AVG 1.50294 MAX 1.55336 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22271 LDB: ============== END OF LOAD BALANCING =============== 11380.4 SMD 1755400 -17.3988 -3.61464 -12.0458 0 0 -45.2374 PRESSURE: 1755400 -11868.2 -233.681 241.477 -233.681 -11600.8 -142.21 243.204 -131.841 -13321.8 GPRESSURE: 1755400 452.651 -138.737 319.1 -143.535 603.601 -84.8662 259.726 -41.0034 -1192.53 PRESSAVG: 1755400 572.168 66.2813 71.8708 66.2813 648.747 11.5501 74.3897 22.3523 -1230.39 GPRESSAVG: 1755400 565.481 60.281 64.7661 69.8104 652.805 -2.26977 80.2118 27.8834 -1221.71 ENERGY: 1755400 6450.9620 12216.6450 5024.2030 245.5793 -113567.2893 1265.1128 2.1482 0.0000 35224.2464 -53138.3926 308.6129 -88362.6390 -52957.6940 308.8583 -12263.5749 -45.4265 456683.3022 -3.1571 -1.1414 SMD 1755500 -16.9575 -4.18251 -11.5625 0 0 -213.472 PRESSURE: 1755500 -12239.4 -256.573 -70.474 -256.573 -11338.5 -63.9394 -61.067 -53.5427 -13842.5 GPRESSURE: 1755500 285.863 51.8199 -192.583 81.9261 554.931 -135.494 -195.095 -95.0203 -1584.23 PRESSAVG: 1755500 481.672 86.3802 69.5452 86.3802 822.854 -84.4693 73.6391 -74.9067 -1244.09 GPRESSAVG: 1755500 488.297 86.5163 66.0204 85.8659 807.521 -72.1613 62.9788 -80.2175 -1244.89 ENERGY: 1755500 6535.3382 12175.3925 5034.1197 251.4560 -113742.0457 1383.0176 2.3379 0.0000 35216.9721 -53143.4117 308.5492 -88360.3838 -52957.5805 309.6749 -12473.4559 -247.8136 455871.7487 20.1470 16.9744 SMD 1755600 -16.3689 -4.50358 -11.7763 0 0 -139.536 PRESSURE: 1755600 -11860.2 240.951 209.03 240.951 -11092.7 454.575 227.255 460.129 -13216.4 GPRESSURE: 1755600 351.364 234.683 162.86 319.936 887.421 274.282 90.7722 220.335 -999.51 PRESSAVG: 1755600 424.694 89.5929 44.5258 89.5929 825.061 50.8832 56.9798 59.3756 -1357.37 GPRESSAVG: 1755600 414.641 90.0699 45.5886 81.9478 830.474 44.2896 63.6936 61.0767 -1355.09 ENERGY: 1755600 6466.9149 12254.7752 5009.2807 246.1249 -113788.4853 1450.8194 2.5472 0.0000 35207.3399 -53150.6831 308.4648 -88358.0230 -52968.3830 309.5119 -12056.4116 79.7585 455802.1505 -35.8700 -36.6580 SMD 1755700 -16.1736 -4.10274 -11.6915 0 0 -169.356 PRESSURE: 1755700 -11228.1 319.219 -134.486 319.219 -11190 -14.2435 -122.093 -14.2846 -13503.4 GPRESSURE: 1755700 894.035 171.445 -47.3935 271.469 820.298 -12.3606 -283.368 58.1262 -1357.41 PRESSAVG: 1755700 419.775 55.5128 60.064 55.5128 778.886 28.8112 72.7236 32.0257 -1189.82 GPRESSAVG: 1755700 426.576 53.6231 69.5509 57.6056 778.744 25.2322 71.5714 36.0256 -1195.52 ENERGY: 1755700 6453.2827 12050.0296 4991.0543 239.7467 -113443.9902 1295.5102 1.5952 0.0000 35309.3850 -53103.3865 309.3589 -88412.7715 -52920.0028 309.0316 -11973.8436 118.9755 455857.0468 2.9462 3.2656 SMD 1755800 -16.6598 -4.22262 -11.9599 0 0 -76.452 PRESSURE: 1755800 -11718.6 287.011 -127.365 287.011 -11358.8 -196.096 -117.577 -199.139 -14091.2 GPRESSURE: 1755800 427.503 143.205 -162.98 181.904 653.241 -239.402 -105.036 -57.2405 -1859.47 PRESSAVG: 1755800 572.426 95.9431 18.293 95.9431 744.89 -37.7787 29.2462 -42.1648 -1309.95 GPRESSAVG: 1755800 569.28 101.123 13.9484 95.7603 742.537 -26.9254 30.148 -48.7548 -1306.86 ENERGY: 1755800 6418.7905 12280.0290 5079.9102 247.4976 -113512.2535 1170.2432 1.7932 0.0000 35262.3277 -53051.6620 308.9466 -88313.9897 -52855.6554 309.1585 -12389.5510 -259.5756 456545.2961 2.4569 1.6510 SMD 1755900 -16.4163 -4.20669 -12.2263 0 -0 15.7217 PRESSURE: 1755900 -11754.8 -147.841 205.312 -147.841 -11513.3 20.8555 209.227 20.8108 -14081.2 GPRESSURE: 1755900 551.72 -62.7611 -22.46 -114.429 702.438 119.46 16.942 8.17103 -1755.26 PRESSAVG: 1755900 599.576 56.6317 43.1448 56.6317 770.724 -79.2918 49.7472 -86.5925 -1344.43 GPRESSAVG: 1755900 599.926 44.9907 37.0219 61.6644 769.406 -84.3645 56.734 -83.5017 -1336.93 ENERGY: 1755900 6474.7042 12282.5701 5048.7733 244.1496 -113342.6273 948.3579 2.0187 0.0000 35388.5398 -52953.5136 310.0524 -88342.0534 -52762.5539 309.8742 -12449.7732 -167.0344 456573.6027 8.6227 10.8012 SMD 1756000 -16.6422 -3.96501 -11.7703 0 0 -143.026 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1756000 -11982.5 250.947 202.728 250.947 -11667.5 216.393 214.419 223.097 -14391 GPRESSURE: 1756000 -72.0418 144.687 184.418 52.1234 326.418 161.283 134.16 185.047 -2179 PRESSAVG: 1756000 588.175 45.4185 38.2623 45.4185 799.593 -69.2705 46.3906 -64.3978 -1386.96 GPRESSAVG: 1756000 589.197 52.8061 44.9628 36.9282 796.773 -64.7128 37.104 -69.8505 -1390.18 TIMING: 1756000 CPU: 11388.8, 0.0229097/step Wall: 11388.8, 0.0229097/step, 35.02 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1756000 6441.4853 12310.8317 5091.3880 240.9027 -113297.6782 928.5290 1.8189 0.0000 35295.2661 -52987.4565 309.2352 -88282.7226 -52790.3243 309.4578 -12680.3369 -641.5410 456934.4036 0.2681 -1.4045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1756000 WRITING COORDINATES TO DCD FILE AT STEP 1756000 WRITING COORDINATES TO RESTART FILE AT STEP 1756000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1756000 FINISHED WRITING RESTART VELOCITIES SMD 1756100 -17.4039 -4.09169 -11.8369 0 0 -120.237 PRESSURE: 1756100 -11270.9 356.801 -14.3975 356.801 -10668.1 37.1795 -14.0713 40.3432 -13022.5 GPRESSURE: 1756100 1010.68 60.8327 -50.9453 116.374 1345.26 108.94 -100.918 -73.6191 -862.442 PRESSAVG: 1756100 673.876 90.781 2.51326 90.781 730.069 -43.5155 9.18289 -39.5584 -1334.04 GPRESSAVG: 1756100 673.135 87.7385 -2.12739 96.7701 731.297 -44.6038 14.7433 -31.1297 -1341.16 ENERGY: 1756100 6419.5640 12160.5585 5060.4422 270.2186 -113569.9090 1339.9849 1.0229 0.0000 35372.6317 -52945.4862 309.9130 -88318.1179 -52755.5739 309.9431 -11653.8229 497.8336 455576.8254 23.3020 21.0920 SMD 1756200 -17.4733 -4.19641 -12.2887 0 -0 36.3568 PRESSURE: 1756200 -11718.9 334.192 -292.273 334.192 -11375.8 313.073 -289.419 320.527 -13517.3 GPRESSURE: 1756200 478.861 77.6371 -0.0294787 92.9998 606.156 68.3177 -157.252 144.033 -1383.17 PRESSAVG: 1756200 679.073 154.254 -22.3752 154.254 723.379 -95.5985 -21.4306 -91.9211 -1368.01 GPRESSAVG: 1756200 691.098 154.212 -12.4849 150.139 722.976 -94.0252 -15.4378 -108.917 -1373.24 ENERGY: 1756200 6444.2211 12278.4853 4995.3207 241.4660 -113560.0266 1352.8321 1.1323 0.0000 35275.4843 -52971.0848 309.0619 -88246.5691 -52787.4906 309.9351 -12203.9987 -99.3829 456766.4466 11.4811 13.6122 SMD 1756300 -16.8721 -3.80481 -12.364 0 -0 62.1951 PRESSURE: 1756300 -11530.7 220.77 -219.727 220.77 -10955.5 146.874 -219.981 154.429 -12989.6 GPRESSURE: 1756300 864.274 -168.918 -239.564 181.504 1062.99 45.1059 -88.8984 81.9379 -976.663 PRESSAVG: 1756300 559.465 157.869 38.9307 157.869 720.277 -13.6343 40.0643 -4.73876 -1329.35 GPRESSAVG: 1756300 553.391 157.184 29.0513 161.336 727.586 -16.8137 26.7281 -3.89415 -1324.87 ENERGY: 1756300 6429.6178 12313.1156 5033.7141 252.3058 -113479.6630 1287.1732 1.1447 0.0000 35236.8608 -52925.7310 308.7235 -88162.5918 -52741.5237 310.1572 -11825.2645 316.8670 456747.7272 -16.5349 -14.6326 SMD 1756400 -16.9553 -3.26174 -11.8323 0 0 -122.863 PRESSURE: 1756400 -12089.4 426.457 132.652 426.457 -12155.1 -171.461 138.74 -154.111 -14032.4 GPRESSURE: 1756400 163.649 198.597 126.917 142.67 80.1189 -266.227 45.7906 -221.241 -2089.06 PRESSAVG: 1756400 606.031 155.453 51.4218 155.453 735.623 -84.8536 54.8037 -66.7721 -1251.4 GPRESSAVG: 1756400 593.516 150.157 51.9995 154.295 738.489 -86.0977 65.6064 -58.0255 -1246.89 ENERGY: 1756400 6411.9606 12398.6881 4903.2022 250.0951 -113041.8902 903.3541 1.8776 0.0000 35363.2548 -52809.4576 309.8308 -88172.7124 -52625.8879 310.1775 -12758.9716 -615.0990 456829.6532 30.0844 28.3728 SMD 1756500 -17.1395 -3.37387 -12.0711 0 0 -40.2566 PRESSURE: 1756500 -11470.4 699.358 421.162 699.358 -11597.7 343.741 431.871 355.519 -13697.3 GPRESSURE: 1756500 880.443 356.419 572.307 509.911 549.352 -0.213017 567.027 231.777 -1663.66 PRESSAVG: 1756500 617.267 186.036 182.517 186.036 682.848 15.0759 191.494 26.7769 -1269.5 GPRESSAVG: 1756500 628.254 189.998 185.976 188.137 675.958 10.9319 175.667 27.8549 -1272.21 ENERGY: 1756500 6413.9199 12361.0207 5007.0481 254.7220 -113460.0132 1266.1889 1.7764 0.0000 35364.7553 -52790.5820 309.8440 -88155.3373 -52607.1130 310.5874 -12255.1311 -77.9559 455858.5956 10.2043 10.6672 SMD 1756600 -17.0729 -3.62895 -12.6252 0 -0 151.868 PRESSURE: 1756600 -11894.6 306.198 -69.7454 306.198 -11547.9 -16.0724 -63.214 -15.324 -13547.2 GPRESSURE: 1756600 412.503 226.92 -12.8706 51.4243 419.361 70.8756 -26.9247 -19.4085 -1543.68 PRESSAVG: 1756600 724.455 160.33 138.334 160.33 665.119 -14.5952 145.595 -6.67993 -1357.51 GPRESSAVG: 1756600 719.059 164.011 134.851 168.527 673.445 -5.89848 146.325 -11.8956 -1358.69 ENERGY: 1756600 6429.5880 12261.1430 5022.0614 234.1770 -112987.3365 894.3614 1.5629 0.0000 35281.6432 -52862.7996 309.1158 -88144.4428 -52685.5575 310.1622 -12329.9129 -237.2732 456292.9314 10.6886 11.2727 SMD 1756700 -17.0056 -3.78972 -12.1859 0 0 -1.08425 PRESSURE: 1756700 -11450.4 228.46 -313.316 228.46 -11385.2 207.238 -300.781 206.992 -13701.3 GPRESSURE: 1756700 816.589 297.722 -260.915 368.915 736.538 244.607 -83.0394 110.206 -1618.63 PRESSAVG: 1756700 592.576 200.38 8.06108 200.38 766.564 -78.5892 16.3277 -77.6206 -1398.83 GPRESSAVG: 1756700 594.652 204.128 2.0216 192.976 762.957 -81.6997 22.2365 -74.4203 -1394.43 ENERGY: 1756700 6444.0836 12261.0066 5020.8497 257.9150 -113334.4528 1331.5019 1.7533 0.0000 35149.1604 -52868.1822 307.9551 -88017.3426 -52680.0752 309.9172 -12178.9322 -21.8337 455827.9102 -13.2308 -12.2720 SMD 1756800 -16.8904 -3.90502 -11.6586 0 0 -184.6 PRESSURE: 1756800 -12124.7 267.744 -204.527 267.744 -11875.3 41.1442 -183.606 50.2488 -13637.2 GPRESSURE: 1756800 54.9071 228.643 -135.246 272.491 434.248 121.743 48.8392 -93.7133 -1623.54 PRESSAVG: 1756800 830.246 220.17 -52.2479 220.17 734.332 -41.5108 -32.9236 -38.883 -1448.11 GPRESSAVG: 1756800 827.521 216.006 -51.4456 212.224 736.346 -36.7792 -30.2114 -27.9831 -1454.78 ENERGY: 1756800 6456.1130 12253.6236 4949.6825 234.1207 -112963.7413 858.2994 3.4425 0.0000 35299.5407 -52908.9189 309.2726 -88208.4596 -52715.2350 309.3134 -12545.7424 -378.1295 456169.5109 38.8243 36.3617 SMD 1756900 -16.8427 -4.13196 -11.6051 0 0 -203.538 PRESSURE: 1756900 -11827.4 -181.654 -119.347 -181.654 -11151.6 24.1605 -93.5691 41.204 -13597.9 GPRESSURE: 1756900 533.53 162.4 -156.468 101.263 847.026 289.84 108.044 139.839 -1332.68 PRESSAVG: 1756900 747.295 221.706 -50.9567 221.706 724.752 3.27231 -26.1624 20.3928 -1445.13 GPRESSAVG: 1756900 748.564 218.377 -46.1912 227.592 720.019 14.8673 -19.4041 9.8202 -1441.75 ENERGY: 1756900 6401.8475 12377.8190 5000.5396 248.2465 -113375.2887 1142.9774 3.4198 0.0000 35257.2788 -52943.1601 308.9023 -88200.4389 -52759.7238 310.0203 -12192.3044 15.9573 456159.0065 8.9726 8.9453 SMD 1757000 -16.6089 -4.77776 -11.9103 0 0 -97.8538 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1757000 -11175.2 -141.693 68.7517 -141.693 -11743.7 -142.739 95.9627 -143.923 -13815.6 GPRESSURE: 1757000 950.722 73.92 177.613 -76.9433 785.267 -64.719 63.3092 -146.843 -1390.98 PRESSAVG: 1757000 700.453 220.845 -139.252 220.845 638.989 20.2162 -111.454 29.6852 -1375.53 GPRESSAVG: 1757000 698.362 226.071 -136.227 222.435 644.834 7.93548 -114.726 33.491 -1370.87 TIMING: 1757000 CPU: 11411.7, 0.0229065/step Wall: 11411.7, 0.0229065/step, 35.0087 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1757000 6393.9049 12252.1643 5026.6490 266.3522 -113753.7230 1376.0587 2.8842 0.0000 35508.8151 -52926.8948 311.1062 -88435.7099 -52736.0650 310.4614 -12244.8201 115.0033 456468.1049 -12.0287 -9.2231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1757000 WRITING COORDINATES TO DCD FILE AT STEP 1757000 WRITING COORDINATES TO RESTART FILE AT STEP 1757000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1757000 FINISHED WRITING RESTART VELOCITIES SMD 1757100 -17.0781 -4.67135 -12.066 0 0 -44.1245 PRESSURE: 1757100 -11245.2 -357.466 -219.267 -357.466 -11174.4 11.4416 -191.694 0.709417 -14153.7 GPRESSURE: 1757100 839.252 -115.748 -28.9796 -91.2922 993.621 24.8797 -135.28 11.2337 -1796.12 PRESSAVG: 1757100 780.435 131.24 -30.6907 131.24 679.651 -57.8973 -2.91583 -65.0554 -1506.72 GPRESSAVG: 1757100 786.494 128.449 -38.9433 142.084 685.692 -54.868 -0.213309 -75.1605 -1516.68 ENERGY: 1757100 6451.1335 12359.6347 4981.5098 268.2609 -113940.6818 1514.6675 4.0710 0.0000 35359.4675 -53001.9370 309.7977 -88361.4045 -52817.2204 310.3828 -12191.0834 12.2519 455526.0892 -15.5456 -14.8318 SMD 1757200 -17.2076 -3.94153 -11.826 0 0 -127.837 PRESSURE: 1757200 -11286.9 20.8888 -42.1209 20.8888 -12025.3 -6.02707 -19.21 -17.8118 -14209.5 GPRESSURE: 1757200 902.358 283.808 5.27658 182.718 428.523 14.4449 79.0544 29.1424 -1964.46 PRESSAVG: 1757200 770.396 171.047 -70.8655 171.047 679.39 -76.8644 -47.2457 -86.4084 -1478.5 GPRESSAVG: 1757200 764.886 167.406 -63.1161 154.487 678.96 -81.7406 -46.2247 -67.8703 -1477.77 ENERGY: 1757200 6457.5182 12268.3448 5060.9853 244.8324 -113566.6025 1312.6698 3.1507 0.0000 35205.8061 -53013.2951 308.4514 -88219.1013 -52830.6243 310.2598 -12507.2215 -211.1914 455614.6162 -9.5717 -11.3079 SMD 1757300 -16.5674 -3.39715 -12.1235 0 0 -24.8254 PRESSURE: 1757300 -12157.7 -35.9278 -55.8034 -35.9278 -12061 -68.9377 -29.6092 -73.8427 -14218.4 GPRESSURE: 1757300 167.183 -60.0708 3.36938 24.6356 462.952 -220.306 -45.9564 -17.4886 -2007.28 PRESSAVG: 1757300 783.826 229.726 -23.6484 229.726 705.138 -56.0645 0.640568 -64.6756 -1430.16 GPRESSAVG: 1757300 784.299 230.422 -21.2645 233.296 696.59 -57.3393 -10.2234 -81.7503 -1416.64 ENERGY: 1757300 6482.5469 12310.8080 4984.3116 266.0278 -113198.5618 1008.6061 4.2556 0.0000 35103.5786 -53038.4272 307.5557 -88142.0057 -52850.0365 309.2887 -12812.3542 -459.0479 455590.1869 19.6018 21.4151 SMD 1757400 -16.6819 -3.79766 -12.1644 0 0 -10.9687 PRESSURE: 1757400 -11811.2 21.8307 -166.11 21.8307 -11521.6 -56.2923 -147.23 -69.3583 -13764.6 GPRESSURE: 1757400 687.577 164.537 -193.974 103.885 732.147 -19.9564 72.115 -59.4583 -1687.11 PRESSAVG: 1757400 540.405 121.458 -82.6519 121.458 770.36 -20.3625 -62.1898 -28.8143 -1369.49 GPRESSAVG: 1757400 539.356 131.208 -81.9654 119.995 774.401 -25.1902 -53.2344 -25.6684 -1379.78 ENERGY: 1757400 6430.7032 12319.7856 5013.4177 242.6353 -113497.8078 1093.9106 3.1580 0.0000 35262.3917 -53131.8056 308.9471 -88394.1974 -52948.2453 310.0273 -12365.7997 -89.1284 455458.9160 -19.5761 -22.0089 SMD 1757500 -17.1474 -4.54142 -11.8839 0 0 -108.781 PRESSURE: 1757500 -11545 190.895 -300.713 190.895 -11339.2 -219.316 -284.238 -228.681 -13094 GPRESSURE: 1757500 764.461 82.0544 -97.2031 342.802 809.289 -226.256 -219.318 -124.006 -1036.94 PRESSAVG: 1757500 714.509 90.5407 96.5125 90.5407 654.875 -27.2131 113.107 -38.2411 -1359.85 GPRESSAVG: 1757500 703.618 81.4898 87.6019 86.3106 647.324 -27.8459 112.939 -33.4442 -1356.45 ENERGY: 1757500 6468.1176 12191.1957 5025.1505 215.7964 -113410.8808 1148.3634 1.7300 0.0000 35258.2671 -53102.2600 308.9110 -88360.5271 -52914.3547 309.2929 -11992.7646 178.9374 455805.2859 3.1784 -1.8358 SMD 1757600 -17.1914 -4.21691 -11.9865 0 0 -73.4642 PRESSURE: 1757600 -11654.5 -89.7445 -94.9188 -89.7445 -11694.9 -56.59 -88.3255 -63.5554 -13615.9 GPRESSURE: 1757600 417.76 89.5532 -13.2325 45.3251 700.484 -61.997 123.167 -160.939 -1332.87 PRESSAVG: 1757600 612.872 178.33 47.6986 178.33 710.159 -130.282 60.3736 -138.808 -1363.61 GPRESSAVG: 1757600 622.517 177.605 56.4887 183.792 721.621 -120.336 60.392 -128.019 -1365.49 ENERGY: 1757600 6433.6564 12229.1641 5010.5997 250.7897 -113779.2636 1280.8705 1.0831 0.0000 35516.0990 -53057.0010 311.1700 -88573.1000 -52866.8031 309.4783 -12321.7577 -71.5425 455031.4205 -13.5253 -7.1160 SMD 1757700 -17.3389 -3.85608 -12.1488 0 0 -17.445 PRESSURE: 1757700 -11142.3 -153.721 150.368 -153.721 -11213.1 -239.048 157.736 -240.617 -13030.8 GPRESSURE: 1757700 1045.98 -24.1166 281.873 34.8412 974.53 -98.9269 344.719 -203.999 -773.723 PRESSAVG: 1757700 663.288 175.542 22.0645 175.542 719.244 -47.3435 28.6044 -49.9759 -1402.55 GPRESSAVG: 1757700 667.65 177.242 22.4986 174.285 711.636 -50.9131 24.9142 -64.7748 -1400.35 ENERGY: 1757700 6430.6817 12280.5653 5024.7884 251.1184 -113699.1289 1318.7293 1.7321 0.0000 35324.7338 -53066.7799 309.4933 -88391.5137 -52886.9524 310.1892 -11795.3895 415.5951 455782.9023 -6.6729 -7.0223 SMD 1757800 -17.4254 -4.02697 -12.4392 0 -0 83.1133 PRESSURE: 1757800 -12337.3 24.2684 -273.364 24.2684 -11616.1 -565.542 -259.898 -567.384 -14353.1 GPRESSURE: 1757800 188.596 -3.34314 -216.108 6.63689 586.768 -308.444 -172.325 -333.602 -2009.75 PRESSAVG: 1757800 586.76 191.964 -34.5546 191.964 698.721 -40.3227 -22.4003 -44.4422 -1302.24 GPRESSAVG: 1757800 589.262 193.971 -27.3216 187.805 699.477 -41.1701 -26.3302 -38.1511 -1294.55 ENERGY: 1757800 6549.1096 12344.6724 4972.8814 269.1458 -114187.8740 1478.9405 3.7087 0.0000 35518.1693 -53051.2463 311.1881 -88569.4156 -52868.3373 310.6325 -12768.8381 -411.4617 455847.3976 -5.5880 -1.9378 SMD 1757900 -17.1548 -4.32314 -12.2514 0 -0 17.4977 PRESSURE: 1757900 -11417.5 395.196 8.17149 395.196 -10905.1 -270.244 17.2286 -275.403 -13214.6 GPRESSURE: 1757900 1169.33 274.649 50.2993 241.287 1260.37 -49.5977 163.461 -225.855 -958.847 PRESSAVG: 1757900 761.324 118.256 -38.5483 118.256 820.931 -69.7387 -29.9522 -72.2772 -1545.27 GPRESSAVG: 1757900 764.157 114.353 -56.1242 120.125 820.67 -76.3762 -26.4406 -69.7306 -1555.22 ENERGY: 1757900 6462.0644 12379.0881 5007.7503 251.3858 -113894.3117 1516.8634 4.1950 0.0000 35239.3297 -53033.6349 308.7451 -88272.9646 -52850.4946 310.7783 -11845.7424 490.2846 455593.3305 12.3275 9.8685 SMD 1758000 -16.8295 -4.43813 -12.1584 0 0 -15.1511 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1758000 -11849.5 312.585 149.299 312.585 -11662 134.09 156.978 132.299 -13279.4 GPRESSURE: 1758000 478.176 182.137 187.277 123.073 551.958 144.777 -32.0399 -8.64047 -1174.63 PRESSAVG: 1758000 601.454 71.1506 9.2959 71.1506 828.305 -21.1457 19.6939 -26.3685 -1425.07 GPRESSAVG: 1758000 591.989 72.7349 8.85248 69.3788 818.464 -21.2797 15.9882 -32.4199 -1420.73 TIMING: 1758000 CPU: 11434.5, 0.0228727/step Wall: 11434.5, 0.0228727/step, 34.9507 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1758000 6347.5625 12415.3080 5072.8098 253.3624 -113642.4071 1173.2760 3.0388 0.0000 35303.9758 -53073.0737 309.3115 -88377.0495 -52886.8498 309.7596 -12263.6509 -48.1646 455319.8021 1.5642 -3.4262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1758000 WRITING COORDINATES TO DCD FILE AT STEP 1758000 WRITING COORDINATES TO RESTART FILE AT STEP 1758000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1758000 FINISHED WRITING RESTART VELOCITIES SMD 1758100 -17.1755 -3.87039 -12.5667 0 -0 126.364 PRESSURE: 1758100 -11943.6 399.171 298.371 399.171 -11556 -212.028 304.594 -214.928 -13854.2 GPRESSURE: 1758100 321.839 198.12 161.572 173.28 521.794 -357.476 155.333 -3.80117 -1823.1 PRESSAVG: 1758100 673.559 72.0253 -70.5249 72.0253 773.239 -106.423 -64.1579 -109.004 -1365.32 GPRESSAVG: 1758100 680.146 80.8014 -68.89 71.1095 776.168 -105.116 -61.4085 -116.464 -1374.69 ENERGY: 1758100 6360.1431 12336.4225 5006.4485 257.6050 -113654.5306 1319.9264 1.7848 0.0000 35230.9863 -53141.2140 308.6720 -88372.2003 -52949.4297 310.0185 -12451.2527 -326.4905 455948.1411 27.1592 27.2069 SMD 1758200 -17.5942 -3.49873 -12.1882 0 0 -5.50463 PRESSURE: 1758200 -11638.1 114.074 100.34 114.074 -11151.7 -129.612 102.044 -129.881 -12917.5 GPRESSURE: 1758200 720.047 -146.988 121.711 -69.937 1085.29 -46.9036 128.407 -51.6484 -993.644 PRESSAVG: 1758200 668.005 98.2353 78.821 98.2353 773.738 -82.8875 82.8236 -82.2181 -1481.75 GPRESSAVG: 1758200 669.939 94.8955 90.6468 105.585 776.077 -74.669 82.9169 -78.8813 -1474.97 ENERGY: 1758200 6369.7763 12385.2875 4987.0007 254.7803 -113859.0615 1451.9709 1.1551 0.0000 35362.8590 -53046.2317 309.8274 -88409.0907 -52858.7716 309.6097 -11902.4548 270.5653 455176.4875 -13.3346 -9.6499 SMD 1758300 -17.6649 -3.65122 -12.353 0 -0 51.4044 PRESSURE: 1758300 -11708.9 176.338 311.122 176.338 -12181.5 50.0543 313.702 57.6302 -14125 GPRESSURE: 1758300 511.541 83.4342 98.9606 220.862 -159.797 -36.8203 255.111 107.133 -2043.13 PRESSAVG: 1758300 785.4 40.979 125.213 40.979 663.463 -119.178 127.242 -117.858 -1372.55 GPRESSAVG: 1758300 779.873 40.9757 113.735 42.6709 661.834 -125.938 120.729 -123.12 -1370.38 ENERGY: 1758300 6423.5867 12386.8719 4988.0524 241.6559 -113125.5504 931.9282 1.6781 0.0000 35092.4032 -53059.3742 307.4578 -88151.7774 -52873.9897 308.6650 -12671.8139 -563.7953 456416.2318 25.4369 23.7759 SMD 1758400 -16.8567 -3.63131 -12.0931 0 0 -39.2223 PRESSURE: 1758400 -11248.5 194.404 175.806 194.404 -10975.7 119.725 188.654 127.111 -13267.6 GPRESSURE: 1758400 963.825 61.2474 110.064 221.242 1266.88 235.519 286.951 268.566 -945.827 PRESSAVG: 1758400 683.182 24.7943 38.0937 24.7943 730.436 -61.1975 44.2805 -52.7732 -1447.32 GPRESSAVG: 1758400 691.52 20.176 43.3922 29.8852 727.475 -56.3579 55.1786 -51.3833 -1446.37 ENERGY: 1758400 6406.2452 12362.5152 5019.9214 236.4382 -114086.7882 1587.7571 2.3028 0.0000 35378.7382 -53092.8701 309.9665 -88471.6082 -52898.3489 309.9911 -11830.5893 428.2914 455013.6780 -11.2330 -9.1252 SMD 1758500 -16.505 -3.81806 -11.9498 0 0 -89.3383 PRESSURE: 1758500 -11259.6 205.832 9.70446 205.832 -11542.4 -87.7048 14.8856 -83.904 -14059 GPRESSURE: 1758500 694.325 302.215 -88.3439 195.329 638.231 57.1986 150.532 70.7348 -1864.27 PRESSAVG: 1758500 760.891 153.059 -10.1269 153.059 678.998 -71.5397 -1.31095 -69.5124 -1418.23 GPRESSAVG: 1758500 763.081 155.822 -5.94445 151.587 684.58 -69.7908 -9.12667 -59.4162 -1425.6 ENERGY: 1758500 6440.7634 12410.0472 5017.9106 239.0760 -113529.4142 1081.1131 2.8013 0.0000 35115.8673 -53221.8354 307.6634 -88337.7027 -53040.4027 309.3505 -12286.9976 -177.2384 455464.1597 7.2195 7.3545 SMD 1758600 -16.7545 -3.95666 -12.1391 0 0 -23.9193 PRESSURE: 1758600 -11683.6 716.296 205.918 716.296 -11787.4 -172.049 202.852 -162.294 -13861.5 GPRESSURE: 1758600 390.525 468.172 135.58 587.102 416.896 -240.649 234.636 -26.4986 -1546.96 PRESSAVG: 1758600 741.539 178.323 59.4553 178.323 617.77 -61.4479 60.3975 -52.9904 -1468 GPRESSAVG: 1758600 729.755 180.367 54.7875 166.354 625.624 -62.7228 58.8991 -59.3392 -1467.69 ENERGY: 1758600 6472.6140 12186.6562 5067.3709 234.3315 -113796.0051 1341.7262 1.6343 0.0000 35302.8341 -53188.8378 309.3015 -88491.6720 -53005.1173 309.5044 -12444.1831 -246.5133 456575.3144 -36.2293 -37.4383 SMD 1758700 -17.208 -3.96138 -11.9192 0 0 -100.669 PRESSURE: 1758700 -11197.8 -103.287 -165.748 -103.287 -11433.4 4.73843 -168.739 20.1285 -13942.2 GPRESSURE: 1758700 870.338 8.67144 70.0257 -105.741 578.875 90.6213 180.035 109.004 -1610.52 PRESSAVG: 1758700 757.096 129.729 67.7041 129.729 624.879 -37.3662 63.1032 -25.4556 -1343.43 GPRESSAVG: 1758700 757.197 133.558 63.5625 137.592 617.363 -39.0346 75.9434 -34.7804 -1344.41 ENERGY: 1758700 6325.8457 12257.3703 5013.2379 249.9413 -113287.4058 987.4573 2.6389 0.0000 35241.0445 -53209.8700 308.7601 -88450.9145 -53020.3233 308.8678 -12191.1510 -53.7698 456919.6116 12.8487 10.0498 SMD 1758800 -17.4397 -4.10109 -12.0376 0 0 -59.8844 PRESSURE: 1758800 -11432.1 22.3651 -215.714 22.3651 -11821.1 31.9506 -207.601 48.5463 -14108.3 GPRESSURE: 1758800 591.149 146.412 14.1977 -53.984 215.713 56.5176 259.659 34.4793 -1843.63 PRESSAVG: 1758800 757.928 13.0473 164.805 13.0473 617.507 60.4095 168.915 76.8418 -1354.34 GPRESSAVG: 1758800 755.912 3.63093 167.655 8.13747 624.189 53.5002 165.068 90.4873 -1358.21 ENERGY: 1758800 6449.6866 12256.4730 5020.7840 251.1344 -113862.2950 1428.6440 2.2403 0.0000 35274.2506 -53179.0821 309.0510 -88453.3327 -52996.4417 308.7961 -12453.8110 -345.5890 456417.8244 7.0333 7.2957 SMD 1758900 -17.4996 -4.19809 -12.257 0 -0 15.9795 PRESSURE: 1758900 -11029.9 -189.135 -94.1575 -189.135 -11216.2 -97.5267 -89.1219 -85.9665 -13454.4 GPRESSURE: 1758900 1128.97 -175.862 -89.5385 -115.021 982.384 -181.828 -106.223 -193.406 -1046.96 PRESSAVG: 1758900 820.964 -28.8168 -33.2007 -28.8168 713.839 38.5369 -27.2746 53.6229 -1495.93 GPRESSAVG: 1758900 824.081 -19.9988 -36.2157 -20.8484 709.283 46.3727 -27.2994 55.8611 -1476.85 ENERGY: 1758900 6382.4131 12298.2381 4970.5575 253.5307 -114235.4755 1727.9005 1.1015 0.0000 35340.1530 -53261.5811 309.6284 -88601.7341 -53072.9618 309.7792 -11900.2061 354.7993 456891.5772 12.9583 18.8365 SMD 1759000 -17.1168 -4.22711 -12.1079 0 0 -36.169 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1759000 -11281.2 -256.039 90.8701 -256.039 -11777.8 209.677 102.226 215.682 -13552.7 GPRESSURE: 1759000 561.877 -83.4909 -11.8433 28.3503 449.897 172 15.3164 201.783 -1390.38 PRESSAVG: 1759000 777.781 55.7582 0.759866 55.7582 641.146 28.6269 8.92755 37.0331 -1345.76 GPRESSAVG: 1759000 777.57 54.7263 -3.04349 49.1284 638.42 30.2521 3.17413 30.7809 -1350.29 TIMING: 1759000 CPU: 11457.5, 0.0229397/step Wall: 11457.5, 0.0229397/step, 35.0468 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1759000 6438.8935 12262.1045 5016.9772 257.1482 -113687.2998 1451.2219 0.9601 0.0000 35040.4870 -53219.5074 307.0030 -88259.9944 -53034.6875 308.6540 -12203.9134 -126.2031 458630.6023 24.3874 21.8985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1759000 WRITING COORDINATES TO DCD FILE AT STEP 1759000 WRITING COORDINATES TO RESTART FILE AT STEP 1759000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1759000 FINISHED WRITING RESTART VELOCITIES SMD 1759100 -17.2859 -3.99833 -12.3406 0 -0 44.313 PRESSURE: 1759100 -11546.6 -350.957 -9.55295 -350.957 -12197.6 251.387 -0.591066 251.21 -13995.1 GPRESSURE: 1759100 182.9 -116.276 -179.299 -16.0954 229.623 191.448 -22.1287 208.95 -1746.36 PRESSAVG: 1759100 697.283 18.7367 26.644 18.7367 625.586 32.6506 36.6614 32.3154 -1377.05 GPRESSAVG: 1759100 695.082 10.6399 30.3125 25.9463 630.332 22.2664 38.7422 35.3263 -1381.97 ENERGY: 1759100 6516.7625 12329.6162 4944.8309 238.8990 -113737.1786 1471.1376 1.2898 0.0000 35008.4025 -53226.2401 306.7218 -88234.6426 -53046.4535 308.8713 -12579.7979 -444.6118 458399.8935 -18.0607 -18.8508 SMD 1759200 -17.5872 -3.78783 -12.3012 0 -0 30.2864 PRESSURE: 1759200 -11308.5 -158.237 78.3901 -158.237 -11329.5 177.778 81.6525 185.09 -13235.2 GPRESSURE: 1759200 948.197 96.4034 -93.9207 -49.4287 991.563 111.697 114.814 44.9671 -1053.01 PRESSAVG: 1759200 642.565 -38.1214 35.184 -38.1214 708.01 83.0909 43.9289 85.178 -1326.66 GPRESSAVG: 1759200 651.32 -32.2417 40.839 -34.0683 704.972 88.8636 54.2228 92.3186 -1319.3 ENERGY: 1759200 6477.0558 12244.9399 4958.3478 246.0043 -113899.3989 1694.7351 1.8036 0.0000 35125.9906 -53150.5219 307.7521 -88276.5125 -52958.4883 308.7945 -11957.7356 295.5829 457839.2568 7.9730 12.3314 LDB: ============= START OF LOAD BALANCING ============== 11469.7 LDB: ============== END OF LOAD BALANCING =============== 11469.7 SMD 1759300 -17.2983 -3.47882 -12.2947 0 -0 27.6784 PRESSURE: 1759300 -11262.3 -211.657 -107.202 -211.657 -11570.2 267.111 -105.945 270.214 -13528.9 GPRESSURE: 1759300 738.508 -52.6795 -12.0611 -149.061 594.434 -56.3756 -51.5247 -152.113 -1246.25 PRESSAVG: 1759300 648.436 -41.0101 -19.0691 -41.0101 653.859 35.8903 -15.9192 40.8148 -1365.39 GPRESSAVG: 1759300 650.364 -36.122 -11.9418 -55.3549 656.18 37.9954 -25.4356 26.33 -1376.35 ENERGY: 1759300 6390.5921 12279.5812 4965.1150 240.0756 -113706.0184 1417.8129 1.7094 0.0000 35154.0224 -53257.1098 307.9977 -88411.1323 -53067.4368 307.7000 -12120.4642 28.8972 457648.6714 -21.0307 -23.2672 LDB: ============= START OF LOAD BALANCING ============== 11471.9 LDB: TIME 11471.9 LOAD: AVG 1.50722 MAX 1.55134 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22664 LDB: TIME 11471.9 LOAD: AVG 1.50722 MAX 1.55134 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22664 LDB: ============== END OF LOAD BALANCING =============== 11471.9 SMD 1759400 -17.0983 -3.9344 -12.5313 0 -0 109.525 PRESSURE: 1759400 -11682.6 30.911 -283.33 30.911 -11459.7 553.837 -282.619 564.799 -13591.4 GPRESSURE: 1759400 522.318 61.5711 -70.2739 126.464 750.207 163.566 138.249 109.275 -1033.57 PRESSAVG: 1759400 711.379 -64.3516 -105.146 -64.3516 681.494 88.159 -105.087 94.9252 -1374.27 GPRESSAVG: 1759400 712.191 -61.969 -108.908 -58.9934 673.724 84.0932 -110.174 89.5151 -1369.76 ENERGY: 1759400 6502.3173 12116.0464 4983.8526 238.2314 -114000.8273 1615.0567 3.0789 0.0000 35327.5606 -53214.6833 309.5181 -88542.2439 -53030.0777 308.6231 -12244.5827 79.6528 456986.7602 6.2016 5.3842 SMD 1759500 -17.1056 -4.16283 -12.9031 0 -0 238.335 PRESSURE: 1759500 -11209 -102.794 -332.336 -102.794 -11233.8 -231.746 -333.379 -223.98 -13545.1 GPRESSURE: 1759500 1069.84 -219.432 56.8414 122.776 717.301 -256.198 -11.0063 -297.111 -1157.07 PRESSAVG: 1759500 664.092 -62.5516 -167.679 -62.5516 730.63 49.7434 -169.081 59.9707 -1397.26 GPRESSAVG: 1759500 653.137 -67.8742 -172.869 -63.4014 732.187 48.7628 -158.78 78.0108 -1392.04 ENERGY: 1759500 6422.2966 12345.2974 4977.2839 232.4771 -113695.9612 1402.5806 3.1746 0.0000 35134.8321 -53178.0189 307.8295 -88312.8509 -52990.0218 309.3250 -11995.9515 210.0250 456387.9212 -0.8468 -2.2399 SMD 1759600 -17.5504 -4.30041 -12.416 0 -0 68.7901 PRESSURE: 1759600 -11693 -394.95 -424.78 -394.95 -11167.5 28.4151 -420.232 41.5147 -13689.1 GPRESSURE: 1759600 734.441 -350.712 -278.249 -258.926 645.643 106.665 -73.3818 172.06 -1345.1 PRESSAVG: 1759600 724.361 -148.784 -68.9149 -148.784 575.264 0.57686 -67.9813 9.086 -1335.36 GPRESSAVG: 1759600 723.664 -140.967 -64.5125 -147.465 578.681 8.27954 -77.0204 8.97752 -1335.97 ENERGY: 1759600 6407.1361 12184.4524 4934.0424 249.2560 -113319.1610 1280.8514 3.0726 0.0000 35162.6803 -53097.6698 308.0735 -88260.3501 -52912.6674 309.0610 -12183.2360 11.6615 457126.2716 -11.9120 -11.2074 SMD 1759700 -17.9954 -4.4637 -12.0508 0 0 -58.4396 PRESSURE: 1759700 -11891.1 -455.028 -200.684 -455.028 -11054.9 -70.0118 -187.583 -58.8272 -13791.2 GPRESSURE: 1759700 589.072 -319.514 -141.085 -209.448 615.727 -54.1587 -175.923 -143.253 -1546.88 PRESSAVG: 1759700 676.059 -49.4797 -216.028 -49.4797 649.318 -20.8607 -206.146 -8.78625 -1342.38 GPRESSAVG: 1759700 681.189 -64.4031 -224.471 -37.8065 646.219 -18.934 -186.57 -23.8202 -1343.4 ENERGY: 1759700 6329.1355 12223.3551 4990.2206 248.5849 -113706.4846 1425.4770 2.6391 0.0000 35450.2363 -53036.8361 310.5929 -88487.0724 -52843.1096 309.2729 -12245.7199 -114.0284 456858.7876 -5.6688 -5.3311 SMD 1759800 -18.1698 -4.55396 -12.065 0 0 -53.862 PRESSURE: 1759800 -11643.9 -116.227 -373.237 -116.227 -11439.9 -116.968 -357.702 -111.046 -13288.1 GPRESSURE: 1759800 765.37 77.7204 -369.731 16.2755 651.712 -179.352 -286.254 -228.701 -1174.89 PRESSAVG: 1759800 646.161 -153.378 -153.94 -153.378 813.971 -11.3781 -140.008 -4.85769 -1417.73 GPRESSAVG: 1759800 647.769 -147.692 -155.893 -156.311 806.687 -23.9538 -155.539 1.44158 -1419.06 ENERGY: 1759800 6451.2938 12291.8185 5009.2208 233.3770 -113691.7709 1417.1906 2.1211 0.0000 35152.2003 -53134.5488 307.9817 -88286.7491 -52948.3796 309.4802 -12123.9792 80.7301 455553.1659 14.1337 11.7975 SMD 1759900 -17.6049 -4.58127 -12.2057 0 0 -5.30452 PRESSURE: 1759900 -11471.3 121.849 -126.148 121.849 -11451.5 25.5575 -117.165 43.8803 -13057.7 GPRESSURE: 1759900 775.207 46.6927 -154.661 6.30333 680.83 -58.8382 -10.068 87.8795 -1042.36 PRESSAVG: 1759900 696.219 1.7359 -114.609 1.7359 755.974 8.50358 -98.3865 21.2732 -1419.55 GPRESSAVG: 1759900 687.051 7.18869 -109.772 -12.652 766.87 10.4292 -90.9454 26.5514 -1429.45 ENERGY: 1759900 6432.6718 12249.1941 5019.9438 235.2315 -113630.6293 1392.6191 1.7380 0.0000 35217.1895 -53082.0415 308.5511 -88299.2310 -52893.3463 309.0035 -11993.5082 137.8929 454603.2406 10.8822 8.1573 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1760000 -16.9796 -4.27545 -12.4918 0 -0 93.713 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1760000 -11420.1 -510.235 -275.313 -510.235 -11362.4 508.004 -266.351 521.365 -13684.6 GPRESSURE: 1760000 744.759 -350.888 -107.617 -346.942 756.873 99.5361 -88.5199 391.62 -1619.12 PRESSAVG: 1760000 671.232 -66.2074 -33.8725 -66.2074 753.996 44.0802 -28.1628 62.0558 -1476.16 GPRESSAVG: 1760000 665.129 -66.2381 -26.8524 -52.825 763.979 49.2026 -36.32 58.2702 -1476.35 TIMING: 1760000 CPU: 11480.3, 0.0228712/step Wall: 11480.3, 0.0228712/step, 34.9358 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760000 6440.2219 12253.9863 5025.8805 257.3330 -113660.8654 1348.3803 1.6745 0.0000 35255.3524 -53078.0365 308.8855 -88333.3889 -52892.9668 309.1992 -12155.6954 -39.1614 456051.7118 -16.9790 -15.7460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1760000 WRITING COORDINATES TO DCD FILE AT STEP 1760000 WRITING COORDINATES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART VELOCITIES SMD 1760100 -16.7856 -3.98908 -12.1139 0 0 -37.8856 PRESSURE: 1760100 -11810.6 -74.6842 -142.912 -74.6842 -10679.2 -18.5047 -131.675 -13.9038 -13310.8 GPRESSURE: 1760100 752.119 -18.4993 -156.815 132.083 1429.41 -159.461 115.704 18.2514 -1164.3 PRESSAVG: 1760100 481.81 24.7422 -158.683 24.7422 890.655 19.8198 -145.858 29.3122 -1426.83 GPRESSAVG: 1760100 493.959 23.8992 -157.398 24.4049 875.65 20.7936 -138.375 25.5779 -1418.91 ENERGY: 1760100 6449.5639 12296.6733 5051.8124 266.2113 -113820.0834 1539.4503 1.7586 0.0000 35206.9547 -53007.6588 308.4614 -88214.6135 -52821.2779 310.4761 -11933.5565 339.0770 455862.4874 -18.1225 -16.4338 SMD 1760200 -16.9671 -3.93538 -11.7755 0 0 -155.818 PRESSURE: 1760200 -11966.5 -8.28738 -160.175 -8.28738 -11391.5 50.0285 -144.472 51.8795 -13830.9 GPRESSURE: 1760200 340.717 58.4389 25.5524 20.2682 610.111 -12.6443 114.026 -158.405 -1533.91 PRESSAVG: 1760200 474.591 82.9563 -3.9063 82.9563 896.583 52.0912 7.08983 53.9056 -1418.6 GPRESSAVG: 1760200 472.672 72.2472 -18.5033 72.4211 897.709 61.6395 1.80181 44.3529 -1416.51 ENERGY: 1760200 6466.7401 12376.0650 5099.7939 249.5942 -113715.3225 1382.9701 2.4093 0.0000 35132.0381 -53005.7117 307.8051 -88137.7499 -52825.6913 309.5524 -12396.2743 -194.3620 456171.2028 -15.8095 -15.3752 SMD 1760300 -16.4574 -3.62277 -12.334 0 -0 37.856 PRESSURE: 1760300 -11582.8 262.97 226.403 262.97 -11534.6 396.728 239.883 404.302 -13994.8 GPRESSURE: 1760300 604.802 183.365 323.465 223.961 611.453 326.981 186.918 293.549 -1739.15 PRESSAVG: 1760300 598.449 152.907 -196.133 152.907 890.951 70.0787 -179.743 75.7759 -1420.97 GPRESSAVG: 1760300 596.627 159.026 -194.926 153.13 894.009 59.6783 -186.973 80.4322 -1417.94 ENERGY: 1760300 6508.2969 12325.1630 5098.5643 241.5866 -113659.6109 1204.1237 2.8219 0.0000 35217.2810 -53061.7735 308.5519 -88279.0544 -52877.5932 309.4719 -12370.7492 -174.2974 455375.2821 22.8087 24.2336 SMD 1760400 -16.8344 -4.11199 -12.3527 0 -0 43.9997 PRESSURE: 1760400 -11572.1 508.951 180.929 508.951 -10763 113.647 185.943 118.475 -13181.5 GPRESSURE: 1760400 967.594 324.598 93.9477 418.776 1500.71 146.694 215.76 230.053 -1009.4 PRESSAVG: 1760400 562.363 93.8802 -36.7397 93.8802 689.293 124.13 -28.5292 130.69 -1305.62 GPRESSAVG: 1760400 568.16 93.6387 -29.0187 90.4771 689.315 128.273 -23.0347 129.656 -1310.08 ENERGY: 1760400 6361.7317 12199.4222 5018.8145 255.6634 -113741.2970 1364.1361 2.1595 0.0000 35486.4678 -53052.9017 310.9104 -88539.3695 -52861.5120 309.7385 -11838.8597 486.3020 454444.9205 -17.9879 -17.5364 SMD 1760500 -17.4009 -4.11965 -12.6189 0 -0 136.154 PRESSURE: 1760500 -11932.8 528.063 -14.5223 528.063 -11858.2 -21.062 -5.3673 -27.006 -13378.2 GPRESSURE: 1760500 252.769 111.901 62.0067 124.802 595.265 -63.6218 43.8602 85.8279 -1326.07 PRESSAVG: 1760500 560.491 62.584 -29.6876 62.584 808.251 161.961 -20.3452 163.446 -1315.72 GPRESSAVG: 1760500 562.479 53.2215 -29.3941 78.9038 801.914 163.658 -25.687 167.701 -1312.33 ENERGY: 1760500 6344.8431 12266.8851 5004.0009 237.5960 -113615.8435 1275.9024 2.0718 0.0000 35492.5498 -52991.9944 310.9636 -88484.5442 -52799.1593 310.4602 -12389.7476 -159.3438 455930.7214 17.6752 17.3527 SMD 1760600 -17.4123 -3.85089 -11.9906 0 0 -82.4888 PRESSURE: 1760600 -11421.3 365.986 49.2916 365.986 -10949.6 -90.5147 60.1694 -97.9964 -13492.2 GPRESSURE: 1760600 925.268 202.293 -8.16153 263.545 984.497 -63.5327 -3.01462 -223.264 -1313.95 PRESSAVG: 1760600 496.532 128.248 27.9683 128.248 787.29 -10.0994 37.6753 -17.7112 -1241.35 GPRESSAVG: 1760600 494.381 131.96 23.6681 125.65 789.406 -15.3004 48.1601 -10.7934 -1245.43 ENERGY: 1760600 6406.5836 12174.9753 5031.5294 253.7221 -113862.4991 1467.5812 2.3555 0.0000 35571.9787 -52953.7732 311.6596 -88525.7520 -52759.3084 309.7693 -11954.3570 198.6040 455470.9665 14.1564 12.7869 SMD 1760700 -17.2847 -3.88326 -11.6541 0 0 -199.72 PRESSURE: 1760700 -11405.5 -90.8197 155.187 -90.8197 -10900.4 18.7085 166.868 14.6861 -12945.4 GPRESSURE: 1760700 870.007 -19.5847 156.917 12.0035 1102.45 -90.055 28.4892 -51.9243 -647.045 PRESSAVG: 1760700 520.311 183.286 -125.299 183.286 744.476 71.4043 -113.803 65.669 -1386.05 GPRESSAVG: 1760700 521.539 187.153 -125.232 179.456 743.111 56.4035 -117.613 64.5061 -1390.14 ENERGY: 1760700 6443.1494 12266.3290 5063.8197 266.2791 -113723.8909 1489.7109 1.4571 0.0000 35354.3027 -52838.8431 309.7524 -88193.1458 -52649.9348 310.1796 -11750.4127 441.8035 454800.7542 -40.4201 -41.8304 SMD 1760800 -17.0314 -4.05255 -11.7633 0 0 -162.112 PRESSURE: 1760800 -11756.9 183.351 50.3839 183.351 -11780.3 461.088 60.701 453.001 -13728.7 GPRESSURE: 1760800 276.815 259.781 248.216 192.285 246.324 470.23 7.70275 264.959 -1580.44 PRESSAVG: 1760800 653.369 191.759 -39.2652 191.759 728.066 76.3864 -26.7636 71.2388 -1393.7 GPRESSAVG: 1760800 652.373 191.579 -35.2048 194.783 728.777 90.8436 -32.5744 69.7773 -1387.5 ENERGY: 1760800 6513.7591 12224.1415 5015.3481 252.5269 -113264.1782 1072.7359 1.0517 0.0000 35365.7305 -52818.8845 309.8525 -88184.6151 -52630.0452 310.0338 -12421.9845 -352.4334 455986.2801 -4.0888 -2.1158 SMD 1760900 -16.7663 -4.2042 -11.9697 0 0 -90.7901 PRESSURE: 1760900 -11518.5 56.2369 -398.06 56.2369 -11634.6 187.906 -384.202 186.161 -13890.8 GPRESSURE: 1760900 987.991 80.0968 -330.606 95.6234 460.511 -114.745 -271.23 -25.5097 -1589.97 PRESSAVG: 1760900 727.063 114.646 -138.86 114.646 741.396 85.2972 -129.649 82.0184 -1429.72 GPRESSAVG: 1760900 724.66 115.545 -144.044 115.079 755.293 88.9859 -127.321 77.8931 -1429.25 ENERGY: 1760900 6525.7683 12263.1273 5066.0626 238.8067 -113428.6693 1281.9485 2.8748 0.0000 35271.6761 -52778.4051 309.0285 -88050.0812 -52592.7515 311.0614 -12347.9736 -47.1575 455565.8851 12.9129 16.9009 SMD 1761000 -16.4252 -4.39253 -12.224 0 0 -2.7819 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1761000 -11647.9 289.96 -203.003 289.96 -10929.2 299.248 -198.406 294.689 -13708.1 GPRESSURE: 1761000 591.557 152.12 -70.3324 212.249 909.07 148.927 85.262 183.156 -1288.6 PRESSAVG: 1761000 697.093 148.344 -99.3988 148.344 811.375 124.262 -90.6568 120.991 -1430 GPRESSAVG: 1761000 694.394 148.442 -101.794 146.904 805.197 118.947 -73.0703 119.194 -1424.18 TIMING: 1761000 CPU: 11503.2, 0.022884/step Wall: 11503.2, 0.022884/step, 34.9489 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1761000 6503.6472 12269.9530 5067.5778 247.8697 -113495.0646 1133.2038 1.9278 0.0000 35462.9993 -52807.8860 310.7047 -88270.8853 -52616.3537 310.7371 -12095.0785 70.6746 455067.9464 26.1573 25.1356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1761000 WRITING COORDINATES TO DCD FILE AT STEP 1761000 WRITING COORDINATES TO RESTART FILE AT STEP 1761000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1761000 FINISHED WRITING RESTART VELOCITIES SMD 1761100 -16.6764 -4.47864 -12.2547 0 -0 7.5503 PRESSURE: 1761100 -11858.1 300.301 -491.593 300.301 -11468.1 -257.192 -482.352 -259.631 -13516.4 GPRESSURE: 1761100 559.559 158.204 -260.396 226.606 717.902 -154.973 -315.017 -198.678 -1107.06 PRESSAVG: 1761100 555.243 125.013 -102.791 125.013 874.634 101.437 -97.411 97.9094 -1451.12 GPRESSAVG: 1761100 557.165 121.15 -96.0804 125.351 880.794 101.865 -110.067 103.711 -1454.47 ENERGY: 1761100 6502.2895 12414.5309 5054.0504 230.7751 -113717.1443 1222.2420 1.0419 0.0000 35416.8470 -52875.3675 310.3004 -88292.2146 -52696.6761 310.6878 -12280.9040 56.8007 455315.8671 -7.0797 -5.5022 SMD 1761200 -17.3953 -3.9881 -12.144 0 0 -31.2658 PRESSURE: 1761200 -11110.4 15.2351 -255.081 15.2351 -11756.4 -202.257 -248.719 -209.288 -13605.4 GPRESSURE: 1761200 939.521 109.279 -144.176 3.96649 440.21 -110.049 -191.406 -51.9974 -1373.65 PRESSAVG: 1761200 667.262 153.675 -95.1786 153.675 636.784 26.6152 -83.9769 19.3225 -1350.77 GPRESSAVG: 1761200 670.923 156.02 -91.2124 147.196 636.883 37.9902 -90.3684 15.3199 -1348.71 ENERGY: 1761200 6469.9265 12339.4233 5062.0953 260.2595 -113516.0129 1174.3170 0.6358 0.0000 35454.1660 -52755.1896 310.6274 -88209.3556 -52579.4361 310.9569 -12157.4046 2.0270 455443.7643 -15.5735 -13.6355 SMD 1761300 -17.8208 -3.38541 -12.0721 0 0 -56.5949 PRESSURE: 1761300 -11748 100.302 -390.212 100.302 -12018.9 282.459 -384.743 281.996 -13809.5 GPRESSURE: 1761300 420.061 182.051 -218.148 4.73713 509.769 430.097 -186.637 136.099 -1689.4 PRESSAVG: 1761300 802.257 44.5732 -172.364 44.5732 648.897 104.062 -166.261 103.272 -1409.35 GPRESSAVG: 1761300 798.327 55.0432 -183.744 49.8605 646.004 97.9242 -156.913 113.569 -1417.25 ENERGY: 1761300 6408.0097 12353.8554 4990.4635 266.4179 -113527.8020 1175.3260 1.0583 0.0000 35541.3639 -52791.3074 311.3913 -88332.6714 -52597.9865 311.1945 -12525.4931 -253.1895 455615.7508 13.9362 9.0267 SMD 1761400 -17.8489 -3.52957 -12.1074 0 0 -44.6877 PRESSURE: 1761400 -11669.2 51.7856 112.869 51.7856 -11973.9 111.566 119.244 111.837 -13613.3 GPRESSURE: 1761400 666.636 156.493 337.684 15.8059 840.439 306.292 381.846 18.4671 -1096.91 PRESSAVG: 1761400 666.661 30.3621 -14.2467 30.3621 698.769 16.041 -5.65666 12.5948 -1398.64 GPRESSAVG: 1761400 670.371 13.7741 -17.2036 35.1582 695.151 16.0084 -6.1184 3.05385 -1396.14 ENERGY: 1761400 6515.5610 12338.5073 5047.0805 261.4759 -113696.7185 1334.2094 0.8839 0.0000 35349.8325 -52849.1680 309.7132 -88199.0004 -52660.7323 310.5800 -12418.7969 136.7225 455584.5573 -11.0696 -10.2065 SMD 1761500 -17.4109 -3.32825 -12.1688 0 0 -23.6906 PRESSURE: 1761500 -11425.9 -128.953 -548.862 -128.953 -11496 -143.374 -540.387 -144.836 -13441.3 GPRESSURE: 1761500 647.195 67.1189 -123.081 34.0354 1053.18 -148.545 -168.076 -157.673 -1361.41 PRESSAVG: 1761500 575.319 51.799 -18.333 51.799 726.206 81.9629 -12.6736 81.0727 -1324.58 GPRESSAVG: 1761500 571.632 60.8536 -13.195 40.7176 723.934 72.253 -17.6026 76.552 -1328.84 ENERGY: 1761500 6499.9215 12369.8314 4999.2771 250.4648 -113681.4366 1463.6218 2.1460 0.0000 35266.5085 -52829.6654 308.9832 -88096.1739 -52639.9405 310.6510 -12121.0802 112.9888 455969.7899 -7.6832 -11.0908 SMD 1761600 -16.6781 -3.58939 -12.4803 0 -0 84.1901 PRESSURE: 1761600 -11305.6 57.5989 -295.103 57.5989 -10783.3 348.82 -293.604 345.477 -13060.2 GPRESSURE: 1761600 826.392 298.748 -268.985 54.8571 1190.6 132.572 -112.429 35.7394 -1006.91 PRESSAVG: 1761600 696.335 111.567 21.3941 111.567 711.944 63.1292 25.5469 58.5663 -1402.29 GPRESSAVG: 1761600 699.24 106.4 19.7621 130.598 708.744 67.7422 24.3169 72.8914 -1398.55 ENERGY: 1761600 6384.0514 12308.2457 5043.2266 246.8729 -113844.5430 1547.7327 1.8311 0.0000 35438.6403 -52873.9424 310.4913 -88312.5827 -52684.3075 310.1238 -11716.3841 336.6938 455608.0680 1.9949 3.1438 SMD 1761700 -16.7731 -4.27499 -12.1688 0 0 -24.3856 PRESSURE: 1761700 -11249.6 87.1178 78.5611 87.1178 -11242.5 347.481 87.0034 346.828 -12673.8 GPRESSURE: 1761700 1041.8 -17.4863 4.01503 79.1975 745.574 264.563 133.551 175.235 -648.554 PRESSAVG: 1761700 662.459 84.682 -31.351 84.682 776.177 51.3546 -27.2917 48.4163 -1410.44 GPRESSAVG: 1761700 665.156 88.6387 -31.1646 71.0569 782.187 59.9595 -16.97 42.8182 -1405.01 ENERGY: 1761700 6388.9960 12310.5435 5077.2634 261.9180 -113860.6299 1426.6312 2.3855 0.0000 35585.0917 -52807.8007 311.7744 -88392.8923 -52613.8288 310.9189 -11721.9920 379.6058 455123.8370 9.3979 14.1119 SMD 1761800 -17.3155 -4.34544 -11.9608 0 0 -96.9935 PRESSURE: 1761800 -12585.1 272.902 -120.718 272.902 -11538.8 -36.4878 -113.898 -28.0142 -13963.6 GPRESSURE: 1761800 -249.645 117.539 38.3691 149.154 336.497 -13.6397 -103.568 -2.6802 -2198.63 PRESSAVG: 1761800 631.633 94.5501 3.02801 94.5501 794.535 -15.6203 8.09952 -10.8496 -1370.44 GPRESSAVG: 1761800 634.931 90.3199 5.922 96.0449 799.395 -19.9708 -1.41451 -11.0254 -1368.68 ENERGY: 1761800 6504.7051 12385.0950 5057.3049 261.1231 -113335.2490 960.6433 3.1195 0.0000 35233.1698 -52930.0883 308.6911 -88163.2581 -52737.5905 310.4602 -12695.8383 -703.9263 456044.2267 18.5752 21.8829 SMD 1761900 -17.045 -3.91694 -12.1312 0 0 -38.1348 PRESSURE: 1761900 -11476.7 -163.272 -109.391 -163.272 -11541.7 266.65 -111.322 281.276 -13605.9 GPRESSURE: 1761900 1001.39 -287.689 -92.9099 1.42834 948.178 53.6745 -217.508 315.543 -1410.97 PRESSAVG: 1761900 635.598 58.9203 36.2904 58.9203 643.714 11.3447 40.8906 25.0265 -1243.96 GPRESSAVG: 1761900 641.872 64.1432 27.0684 53.1697 640.988 7.20843 50.2319 21.9599 -1247.77 ENERGY: 1761900 6435.4204 12236.6959 5012.9897 255.2491 -113657.8836 1348.1687 2.5373 0.0000 35391.0475 -52975.7750 310.0743 -88366.8225 -52791.6712 310.1427 -12208.1079 179.5350 454519.9316 11.7854 11.6977 SMD 1762000 -16.9466 -3.97471 -12.1281 0 0 -39.572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1762000 -11693.9 -321.868 71.8677 -321.868 -11562.3 153.684 76.6594 158.673 -13234.6 GPRESSURE: 1762000 901.219 -48.9278 19.6816 0.73992 769.121 45.5542 -153.965 -2.76284 -1201.67 PRESSAVG: 1762000 708.022 92.7717 39.157 92.7717 695.027 34.8143 40.2041 44.8529 -1435.14 GPRESSAVG: 1762000 701.58 97.7418 47.0023 96.2308 693.685 37.7063 29.3818 48.0336 -1440.75 TIMING: 1762000 CPU: 11526.1, 0.0228806/step Wall: 11526.1, 0.0228806/step, 34.9374 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1762000 6449.9639 12335.0625 5016.7621 243.0659 -113559.5002 1331.5986 2.2626 0.0000 35294.6677 -52886.1169 309.2299 -88180.7845 -52699.2052 309.4358 -12163.6172 156.2247 456320.0567 -10.6984 -15.1617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1762000 WRITING COORDINATES TO DCD FILE AT STEP 1762000 WRITING COORDINATES TO RESTART FILE AT STEP 1762000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1762000 FINISHED WRITING RESTART VELOCITIES SMD 1762100 -17.1324 -4.19903 -12.06 0 0 -63.5608 PRESSURE: 1762100 -11909.5 189.865 -31.1001 189.865 -11381.2 182.245 -31.3487 181.687 -14260.1 GPRESSURE: 1762100 319.045 262.458 40.6991 66.4088 738.819 6.57929 -88.0821 -42.468 -1893.97 PRESSAVG: 1762100 662.076 47.9216 -2.47458 47.9216 769.202 -28.9635 -0.661596 -25.372 -1392.53 GPRESSAVG: 1762100 653.369 39.7852 0.321982 55.8657 776.458 -37.2891 5.55584 -11.6807 -1393.19 ENERGY: 1762100 6484.5938 12235.0973 5067.3535 249.5197 -113769.7513 1270.1916 2.5896 0.0000 35585.1951 -52875.2108 311.7753 -88460.4059 -52683.7878 310.1152 -12516.9384 -278.7005 455297.6757 12.9164 12.2137 SMD 1762200 -17.0274 -4.24631 -11.9114 0 0 -115.53 PRESSURE: 1762200 -12171.1 324.856 -195.704 324.856 -11521.2 -30.5138 -185.552 -25.613 -14160.6 GPRESSURE: 1762200 116.393 197.668 -17.7306 416.513 588.288 -19.8061 -204.786 -102.604 -1917.25 PRESSAVG: 1762200 579.778 97.9957 99.2459 97.9957 878.797 -15.2665 103.013 -11.4929 -1431.23 GPRESSAVG: 1762200 577.57 89.0613 96.8323 92.4124 876.948 4.65641 104.65 -23.3817 -1438.01 ENERGY: 1762200 6429.6487 12331.7448 5060.9897 234.6554 -113522.0334 1196.0830 3.7670 0.0000 35301.2653 -52963.8795 309.2877 -88265.1448 -52773.0716 310.4304 -12617.6438 -404.1907 455119.8892 9.1148 5.5012 SMD 1762300 -16.7417 -4.75167 -11.9417 0 0 -105.359 PRESSURE: 1762300 -11129.8 -86.0075 -80.0888 -86.0075 -11125.7 115.599 -69.2634 123.106 -13536.2 GPRESSURE: 1762300 787.548 44.1663 -83.2499 -2.70867 1038.33 248.421 -175.563 156.409 -1166.31 PRESSAVG: 1762300 553.663 78.8141 -84.6751 78.8141 855.503 21.5966 -74.3499 30.6844 -1415.41 GPRESSAVG: 1762300 550.862 87.5958 -84.2058 75.5606 856.558 10.2974 -74.2894 31.8398 -1403.37 ENERGY: 1762300 6434.4405 12327.6212 5040.0500 253.9278 -113662.8321 1355.1953 4.2334 0.0000 35304.9309 -52942.4328 309.3198 -88247.3637 -52757.4777 309.4712 -11930.5621 219.8567 454982.0468 -2.0820 1.3516 SMD 1762400 -16.4158 -5.0539 -12.1141 0 0 -45.8128 PRESSURE: 1762400 -10901.4 -250.913 -356.387 -250.913 -11252.9 -102.957 -347.712 -100.985 -13291.7 GPRESSURE: 1762400 858.837 2.57294 -205.725 -102.976 955.044 -20.7511 -216.571 -189.606 -1219.32 PRESSAVG: 1762400 626.383 80.6089 -17.3388 80.6089 725.933 4.90745 -6.86924 11.1901 -1358.63 GPRESSAVG: 1762400 630.406 79.2286 -11.7078 85.3509 718.886 -4.10357 -12.7841 3.0848 -1350.94 ENERGY: 1762400 6403.2662 12238.7419 5055.8252 229.7740 -113641.6814 1388.1299 3.4266 0.0000 35344.5250 -52977.9928 309.6667 -88322.5178 -52794.5154 309.8990 -11815.3343 198.1867 455367.8363 -2.1047 -0.5502 SMD 1762500 -16.2409 -4.81263 -11.7422 0 0 -175.362 PRESSURE: 1762500 -11640.7 237.442 -299.243 237.442 -11606.9 -2.66374 -290.655 4.59056 -13639.5 GPRESSURE: 1762500 491.803 47.7892 -198.988 122.94 682.243 -166.502 -261.973 -74.1607 -1558.22 PRESSAVG: 1762500 642.999 38.7556 -9.84525 38.7556 809.75 38.5199 -2.08987 43.6449 -1482.17 GPRESSAVG: 1762500 645.125 35.2191 -24.3769 24.9895 819.375 41.9289 5.96994 51.6582 -1488.46 ENERGY: 1762500 6452.1674 12270.4307 5058.3544 254.9412 -113549.7392 1227.3342 1.4400 0.0000 35265.1972 -53019.8741 308.9717 -88285.0713 -52828.8512 309.6779 -12295.6849 -128.0595 455678.7358 -9.8079 -7.9852 SMD 1762600 -16.1786 -4.5836 -11.4962 0 0 -261.186 PRESSURE: 1762600 -11443.2 190.373 -56.9571 190.373 -11514.9 -68.7611 -48.0391 -71.4228 -13806.3 GPRESSURE: 1762600 625.386 -81.6982 65.7177 -85.3058 813.586 -221.97 -200.309 -150.397 -1484.15 PRESSAVG: 1762600 671.326 65.479 34.6243 65.479 775.062 45.7215 44.3824 48.5791 -1455.13 GPRESSAVG: 1762600 679.852 59.2964 49.9313 72.9598 762.142 52.8695 36.6482 46.0403 -1453.13 ENERGY: 1762600 6419.6544 12297.1918 5049.2239 277.3684 -113670.3129 1493.6948 1.3748 0.0000 35164.2909 -52967.5137 308.0876 -88131.8046 -52784.5040 309.1727 -12254.8065 -15.0599 455557.6261 -2.9153 -3.7108 SMD 1762700 -16.5244 -4.53591 -11.8851 0 0 -126.417 PRESSURE: 1762700 -11755.4 127.675 95.4848 127.675 -11990.5 103.358 101.892 100.895 -13679.7 GPRESSURE: 1762700 362.621 -144.889 30.6712 -155.675 398.284 -111.905 73.7758 116.185 -1475.58 PRESSAVG: 1762700 679.39 109.246 28.7281 109.246 810.117 32.6537 34.3338 34.0663 -1496.48 GPRESSAVG: 1762700 671.539 118.134 23.7219 104.657 810.739 28.8234 31.334 27.2243 -1498.83 ENERGY: 1762700 6461.8524 12225.8993 5048.5353 252.2432 -113640.4300 1273.5417 1.5579 0.0000 35432.0193 -52944.7807 310.4333 -88376.8001 -52754.4608 309.6982 -12475.2252 -238.2266 455075.5961 -2.3229 -5.5164 SMD 1762800 -16.9845 -4.86188 -12.1981 0 0 -18.0267 PRESSURE: 1762800 -11331 118.301 86.2619 118.301 -11088.3 -6.87733 89.5992 -1.27483 -13587 GPRESSURE: 1762800 1217.22 164.119 -37.5875 67.2757 1147.37 28.7485 58.8016 188.396 -1004.5 PRESSAVG: 1762800 687.811 77.1153 110.709 77.1153 775.459 64.8746 117.147 65.4371 -1406.86 GPRESSAVG: 1762800 688.464 85.7025 101.152 76.0378 775.872 64.5813 125.611 75.8883 -1405.3 ENERGY: 1762800 6413.8547 12227.0832 5000.2389 246.4760 -113961.2931 1503.1951 2.0094 0.0000 35575.8200 -52992.6158 311.6932 -88568.4358 -52804.1047 309.7225 -12002.1361 453.3640 454285.5425 18.8043 19.6792 SMD 1762900 -17.486 -4.9588 -12.1825 0 0 -23.7798 PRESSURE: 1762900 -11858.3 -75.2271 -487.637 -75.2271 -11106.1 305.916 -481.729 309.009 -13652.1 GPRESSURE: 1762900 481.747 -37.0831 -270.109 115.08 1000.78 190.7 -262.731 -30.1517 -1479.97 PRESSAVG: 1762900 635.771 56.0274 140.1 56.0274 706.772 92.5613 144.221 95.4798 -1486.58 GPRESSAVG: 1762900 639.2 61.6364 146.608 68.1675 699.392 90.8794 137.445 100.977 -1488.28 ENERGY: 1762900 6400.9734 12349.5787 4998.5371 252.4241 -113273.1711 1137.4841 3.5045 0.0000 35154.9358 -52975.7335 308.0057 -88130.6693 -52788.4123 310.4035 -12205.5153 0.8513 456352.1525 -48.0129 -49.8961 SMD 1763000 -17.314 -4.67673 -12.4102 0 -0 54.9421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1763000 -11970.8 290.688 116.616 290.688 -11573.6 90.2501 119.262 87.1633 -13884.4 GPRESSURE: 1763000 466.351 69.3077 272.639 322.297 357.927 215.487 193.965 -15.782 -1599.18 PRESSAVG: 1763000 640.871 54.496 45.2582 54.496 753.051 145.235 50.4461 143.683 -1387.61 GPRESSAVG: 1763000 639.288 45.8067 52.0472 54.9904 752.31 148.945 51.9251 136.931 -1390.41 TIMING: 1763000 CPU: 11549, 0.0228659/step Wall: 11549, 0.0228659/step, 34.9086 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1763000 6514.6975 12253.0308 5044.8625 257.5628 -113363.6071 1173.3687 2.0347 0.0000 35112.0236 -53006.0265 307.6297 -88118.0500 -52821.3154 308.8895 -12476.2633 -258.2993 456353.3274 2.1042 0.3951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1763000 WRITING COORDINATES TO DCD FILE AT STEP 1763000 WRITING COORDINATES TO RESTART FILE AT STEP 1763000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1763000 FINISHED WRITING RESTART VELOCITIES SMD 1763100 -17.1083 -4.28245 -12.3423 0 -0 31.0349 PRESSURE: 1763100 -11766.1 144.681 151.371 144.681 -11145.7 33.0972 151.51 29.9477 -13455 GPRESSURE: 1763100 497.501 148.409 241.562 203.901 830.186 13.7328 201.81 14.4405 -975.335 PRESSAVG: 1763100 608.75 98.9441 58.7851 98.9441 764.308 76.7722 58.6577 73.1239 -1325.51 GPRESSAVG: 1763100 601.941 95.4278 49.8773 106.222 773.739 77.1878 66.2508 64.7833 -1323.84 ENERGY: 1763100 6493.4457 12254.7501 4969.6092 236.2880 -113387.2073 1113.0421 2.5353 0.0000 35292.7270 -53024.8099 309.2129 -88317.5369 -52837.5741 309.1951 -12122.2717 117.4504 455988.5062 15.8504 17.2807 SMD 1763200 -17.2057 -3.73365 -12.482 0 -0 79.2125 PRESSURE: 1763200 -11187.4 89.5834 184.407 89.5834 -10868.7 -80.3593 181.581 -83.6165 -13602.9 GPRESSURE: 1763200 780.76 -39.8142 213.68 45.0025 1023.49 -34.6659 185.153 47.8506 -1191.16 PRESSAVG: 1763200 654.364 156.161 65.2342 156.161 714.088 -10.1688 65.0593 -15.0891 -1424.2 GPRESSAVG: 1763200 654.031 156.561 70.1721 140.738 714.503 -4.32244 54.7266 -8.61496 -1426.58 ENERGY: 1763200 6402.7790 12330.2932 5046.4221 255.3959 -113677.2112 1284.8884 3.3818 0.0000 35349.7059 -53004.3449 309.7121 -88354.0508 -52813.0038 309.6070 -11886.3210 204.3652 455925.8623 -18.5823 -19.3473 LDB: ============= START OF LOAD BALANCING ============== 11561.2 LDB: ============== END OF LOAD BALANCING =============== 11561.2 SMD 1763300 -17.0314 -4.04319 -12.2945 0 -0 13.724 PRESSURE: 1763300 -12116.5 188.247 423.168 188.247 -12231.6 -346.439 431.491 -338.179 -13820.5 GPRESSURE: 1763300 252.731 202.953 335.317 133.706 66.5214 -295.369 405.041 -284.264 -1966.05 PRESSAVG: 1763300 763.873 78.6194 52.2058 78.6194 638.752 9.76464 54.6374 13.6451 -1366.59 GPRESSAVG: 1763300 769.724 79.3768 52.4722 81.8366 636.25 1.97556 60.5929 17.8724 -1371.11 ENERGY: 1763300 6392.0422 12296.7747 5071.6368 262.8249 -113360.1734 1099.0657 5.2541 0.0000 35184.0314 -53048.5435 308.2606 -88232.5750 -52861.7989 309.1046 -12722.8460 -548.9312 456024.9881 12.0110 11.6199 LDB: ============= START OF LOAD BALANCING ============== 11563.5 LDB: TIME 11563.5 LOAD: AVG 1.49922 MAX 1.56074 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2177 LDB: TIME 11563.5 LOAD: AVG 1.49922 MAX 1.56074 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2177 LDB: ============== END OF LOAD BALANCING =============== 11563.5 SMD 1763400 -16.9851 -4.54365 -12.5527 0 -0 103.086 PRESSURE: 1763400 -10933.4 -182.95 166.204 -182.95 -11063.6 -68.4484 172.11 -62.2908 -13386.6 GPRESSURE: 1763400 1353.62 -158.736 136.386 -29.5368 1206.67 -198.165 -97.8729 -124.07 -836.961 PRESSAVG: 1763400 760.167 147.373 15.3428 147.373 643.837 -87.719 23.6238 -84.8367 -1374.26 GPRESSAVG: 1763400 761.789 145.603 17.3578 153.814 646.25 -85.4603 19.8406 -96.3534 -1371.24 ENERGY: 1763400 6535.3986 12222.6029 5038.7879 247.8339 -113589.6357 1351.2179 4.0167 0.0000 35121.9241 -53067.8537 307.7165 -88189.7778 -52883.1645 309.5086 -11794.5488 574.4442 454105.4466 9.9156 12.2677 SMD 1763500 -16.7881 -4.91808 -12.3002 0 -0 15.002 PRESSURE: 1763500 -11773.4 -263.369 148.999 -263.369 -11324.1 -81.7372 154.153 -75.3625 -13780.1 GPRESSURE: 1763500 488.829 -124.626 126.222 -10.4785 740.074 -175.617 104.811 -158.429 -1520.27 PRESSAVG: 1763500 644.774 88.2872 83.3351 88.2872 703.617 -8.66967 88.1112 -0.0796673 -1395.07 GPRESSAVG: 1763500 644.468 92.692 77.8338 93.3116 704.59 -2.5214 91.4887 8.901 -1397.31 ENERGY: 1763500 6379.6229 12359.6602 5018.3840 241.5555 -113021.5467 797.6201 3.2714 0.0000 35071.6090 -53149.8238 307.2756 -88221.4327 -52965.1433 308.8581 -12292.5353 -97.1230 455639.8902 -15.5592 -16.0835 SMD 1763600 -16.5262 -4.55279 -12.1842 0 0 -25.64 PRESSURE: 1763600 -12013.5 -94.8124 235.973 -94.8124 -11462.5 91.5689 239.295 99.0171 -13531.5 GPRESSURE: 1763600 374.114 19.7054 171.556 29.4489 936.39 162.994 114.246 24.3918 -1390.53 PRESSAVG: 1763600 596.326 -0.0176926 6.00803 -0.0176926 759.518 -12.3009 8.98089 -2.38652 -1424.24 GPRESSAVG: 1763600 593.889 -2.17325 7.55351 -16.8627 759.125 -28.9552 2.82199 -4.29489 -1422.58 ENERGY: 1763600 6476.7529 12379.0560 5042.4401 244.4607 -113677.7495 1290.9036 3.3070 0.0000 35082.9486 -53157.8805 307.3750 -88240.8291 -52973.4183 308.5242 -12335.8430 -26.6754 454502.9961 -22.7978 -23.1880 SMD 1763700 -16.2811 -3.99381 -11.693 0 0 -196.621 PRESSURE: 1763700 -11910.3 -154.23 177.421 -154.23 -11816.3 -237.27 190.833 -243.911 -13677.8 GPRESSURE: 1763700 511.827 -77.3029 -54.0613 -64.5672 260.143 43.8107 131.179 20.8434 -1492.45 PRESSAVG: 1763700 608.945 74.1351 109.414 74.1351 762.054 63.1465 118.054 59.2938 -1261.92 GPRESSAVG: 1763700 608.182 66.8853 103.027 80.8616 747.978 79.6251 125.337 56.505 -1252.56 ENERGY: 1763700 6350.0274 12249.9365 5043.7086 234.3939 -113498.0324 1023.3526 2.0640 0.0000 35520.3018 -53074.2475 311.2068 -88594.5494 -52882.4013 309.8196 -12468.1074 -240.1615 455471.9514 36.3582 34.5348 SMD 1763800 -16.5022 -3.85895 -12.0207 0 0 -83.139 PRESSURE: 1763800 -11337.7 -82.0824 148.472 -82.0824 -11405.4 -504.39 166.957 -511.64 -13190.9 GPRESSURE: 1763800 1072.82 38.4134 115.105 45.9985 508.913 -323.452 126.931 -201.265 -935.209 PRESSAVG: 1763800 474.026 -51.1229 53.5843 -51.1229 782.193 -92.0022 68.3109 -99.221 -1283.86 GPRESSAVG: 1763800 478.909 -53.5444 68.5748 -51.6587 784.334 -90.5757 63.5196 -102.749 -1288.6 ENERGY: 1763800 6335.6486 12258.6689 5012.6468 248.3145 -113593.8172 1317.3940 3.8229 0.0000 35294.9369 -53122.3846 309.2323 -88417.3214 -52932.4516 309.2467 -11978.0010 215.5075 455332.3877 -9.2131 -8.4509 SMD 1763900 -16.9907 -3.73183 -12.4222 0 -0 56.0028 PRESSURE: 1763900 -11513.3 73.8839 -37.1602 73.8839 -11076.8 -238.992 -31.7109 -228.315 -13619.6 GPRESSURE: 1763900 856.247 -46.6677 -69.939 -20.5891 878.054 -200.022 -88.1745 -23.12 -1262.36 PRESSAVG: 1763900 541.026 75.1739 97.0076 75.1739 701.281 -78.7648 109.918 -77.569 -1265.01 GPRESSAVG: 1763900 539.731 79.4764 94.9747 73.8898 701.494 -81.1922 111.145 -71.0012 -1270.85 ENERGY: 1763900 6349.3124 12289.7542 5051.2777 237.4476 -113648.1267 1446.3866 1.8327 0.0000 35206.1237 -53065.9919 308.4542 -88272.1155 -52888.0058 309.4440 -12069.8976 157.3145 455360.5488 -7.5688 -9.8744 SMD 1764000 -17.5583 -3.5328 -12.5162 0 -0 88.2983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1764000 -12456.6 187.565 -299.73 187.565 -11581.6 -34.4951 -292.788 -27.2854 -13764.7 GPRESSURE: 1764000 339.846 67.5769 -234.391 99.1883 633.885 -100.022 -164.464 4.22658 -1737.03 PRESSAVG: 1764000 530.524 145.019 -13.917 145.019 736.011 -10.5761 -9.17318 -2.58245 -1353.97 GPRESSAVG: 1764000 538.359 141.081 -23.8597 144.378 737.399 -20.2532 -9.04822 -1.53289 -1349.45 TIMING: 1764000 CPU: 11571.8, 0.0228669/step Wall: 11571.8, 0.0228669/step, 34.9038 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1764000 6476.6975 12198.1873 5005.5926 246.8675 -113831.5629 1473.6450 4.1172 0.0000 35420.3050 -53006.1508 310.3307 -88426.4558 -52819.6361 310.2232 -12600.9863 -254.4330 455999.2407 -29.1435 -24.5627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1764000 WRITING COORDINATES TO DCD FILE AT STEP 1764000 WRITING COORDINATES TO RESTART FILE AT STEP 1764000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1764000 FINISHED WRITING RESTART VELOCITIES SMD 1764100 -17.672 -3.50233 -12.4978 0 -0 81.5675 PRESSURE: 1764100 -11978 377.142 -121.678 377.142 -11311.9 115.517 -110.368 111.471 -13445.8 GPRESSURE: 1764100 419.003 139.129 -238.492 212.354 377.553 135.487 -102.109 190.289 -1628.1 PRESSAVG: 1764100 638.214 151.928 53.5096 151.928 778.423 69.693 60.7309 68.7375 -1331.84 GPRESSAVG: 1764100 628.041 153.654 60.8188 151.391 775.106 72.6101 59.3846 69.856 -1330.52 ENERGY: 1764100 6392.3609 12347.8257 4982.3308 258.1062 -113298.0156 1140.6235 3.8140 0.0000 35199.9476 -52973.0068 308.4000 -88172.9544 -52789.3574 310.3321 -12245.1999 -277.1800 455684.6060 28.2669 24.2095 SMD 1764200 -17.4029 -3.33645 -12.8676 0 -0 209.685 PRESSURE: 1764200 -12325.5 402.116 -189.808 402.116 -11569.4 90.9131 -185.551 86.3541 -13722 GPRESSURE: 1764200 289.509 83.3223 -201.323 339.722 680.681 -60.0642 -153.91 -235.354 -1537.07 PRESSAVG: 1764200 535.511 209.437 33.462 209.437 714.21 164.956 41.7315 161.862 -1254.03 GPRESSAVG: 1764200 529.674 205.965 31.7152 215.166 725.118 171.661 41.2847 156.969 -1252.82 ENERGY: 1764200 6417.0863 12220.0478 5013.8338 247.7542 -113684.7629 1320.3349 3.5736 0.0000 35377.9246 -53084.2075 309.9594 -88462.1321 -52897.1734 309.9981 -12538.9862 -188.9594 455362.7836 -1.4367 0.6584 SMD 1764300 -16.8818 -3.48981 -12.641 0 -0 130.634 PRESSURE: 1764300 -12041.9 243.134 133.561 243.134 -11218.6 137.875 134.821 140.852 -13411.8 GPRESSURE: 1764300 481.125 182.994 11.1985 -18.4986 962.254 -16.2237 79.2387 83.5202 -1098.81 PRESSAVG: 1764300 534.641 126.322 -2.92627 126.322 788.993 -25.7587 -1.10855 -26.1136 -1278.19 GPRESSAVG: 1764300 546.684 131.63 -1.46779 116.092 786.251 -23.3932 3.02033 -26.5583 -1281.18 ENERGY: 1764300 6385.0144 12334.0969 5004.4227 247.9758 -113624.4918 1371.2267 1.6603 0.0000 35117.6663 -53162.4287 307.6792 -88280.0950 -52982.1211 309.1035 -12224.0825 114.8557 455532.4960 15.1495 17.2512 SMD 1764400 -17.0108 -3.54401 -12.2148 0 0 -17.7745 PRESSURE: 1764400 -11813.7 158.217 21.8882 158.217 -10915.3 113.937 27.3764 112.269 -13145.2 GPRESSURE: 1764400 786.921 135.024 -73.3607 184.12 1068.75 48.8208 -95.6474 -115.608 -991.295 PRESSAVG: 1764400 599.726 103.889 4.91759 103.889 740.106 101.371 8.42591 101.408 -1353.85 GPRESSAVG: 1764400 594.083 100.66 -3.45337 124.258 735.166 94.4012 0.906208 99.8529 -1347.43 ENERGY: 1764400 6416.8768 12194.8156 5016.5214 242.7060 -113769.7542 1540.8357 1.1167 0.0000 35229.5091 -53127.3729 308.6590 -88356.8821 -52933.4729 308.5655 -11958.0653 288.1268 456181.9919 -4.6730 -6.0594 SMD 1764500 -17.3298 -3.71511 -11.995 0 0 -94.4921 PRESSURE: 1764500 -12239.6 330.718 -16.5711 330.718 -11745.4 100.415 -3.14801 98.7313 -13491.1 GPRESSURE: 1764500 341.328 75.801 0.736318 149.379 611.769 141.535 -134.017 40.9035 -1307.62 PRESSAVG: 1764500 557.664 115.006 6.39912 115.006 726.911 -107.892 11.7864 -106.629 -1316.87 GPRESSAVG: 1764500 551.121 122.132 6.84463 106.897 729.457 -104.717 23.4135 -95.7933 -1325.08 ENERGY: 1764500 6441.1616 12208.6691 4946.2829 255.2208 -113513.1138 1353.4429 2.0838 0.0000 35156.2978 -53149.9549 308.0176 -88306.2526 -52957.6557 308.6865 -12492.0130 -118.1730 456496.4006 -10.7637 -14.8324 SMD 1764600 -17.0717 -3.85871 -12.0612 0 0 -71.8517 PRESSURE: 1764600 -12084.1 302.685 -329.887 302.685 -11364.7 -106.689 -317.951 -96.4087 -13241.8 GPRESSURE: 1764600 771.376 206.406 -6.38695 106.556 1029.29 -127.294 -191.068 -172.514 -1082.49 PRESSAVG: 1764600 687.173 117.013 7.1629 117.013 721.436 42.2375 21.6742 47.5216 -1319.15 GPRESSAVG: 1764600 693.242 103.366 20.5715 115.1 723.806 36.2309 24.714 46.6179 -1318.9 ENERGY: 1764600 6382.8783 12242.3601 5012.5908 243.1970 -113946.7647 1496.1052 1.6178 0.0000 35358.4479 -53209.5675 309.7887 -88568.0154 -53022.7979 309.0912 -12230.1956 239.3929 455742.8693 29.8198 32.7157 SMD 1764700 -16.6355 -3.82388 -12.072 0 0 -68.4215 PRESSURE: 1764700 -11496.6 -126.824 44.8554 -126.824 -11047.3 -94.2825 57.4937 -84.911 -13353.9 GPRESSURE: 1764700 793.451 0.674998 -70.5917 55.0955 919.053 201.74 16.7125 273.581 -1312.73 PRESSAVG: 1764700 661.529 99.7916 11.0737 99.7916 699.042 80.4589 23.7376 87.1645 -1366.51 GPRESSAVG: 1764700 659.65 117.51 3.33776 92.9101 694.239 90.8046 3.32085 88.8903 -1369.19 ENERGY: 1764700 6361.9668 12185.3016 4990.2686 239.4959 -113940.7535 1707.7494 2.1136 0.0000 35376.7467 -53077.1109 309.9491 -88453.8576 -52892.2589 309.4206 -11965.9378 133.2569 456288.6417 -1.9811 -5.1011 SMD 1764800 -16.6946 -3.83106 -12.211 0 0 -20.5052 PRESSURE: 1764800 -11166.7 311.751 -45.3173 311.751 -11105.4 39.6065 -32.4026 52.5357 -13267.1 GPRESSURE: 1764800 1093.54 99.9387 41.7255 342.404 1064.92 40.1111 155.019 -65.4181 -1166.2 PRESSAVG: 1764800 564.306 116.733 102.731 116.733 665.164 63.5485 114.45 78.0236 -1374.41 GPRESSAVG: 1764800 563.394 116.646 94.1267 113.061 668.659 57.6368 125.057 73.8193 -1370.42 ENERGY: 1764800 6395.9610 12188.4893 4940.7807 250.9846 -113635.7275 1516.9472 2.0085 0.0000 35360.8817 -52979.6745 309.8101 -88340.5562 -52787.9204 309.1741 -11846.3582 330.7548 457293.4209 -48.3131 -46.1233 SMD 1764900 -16.5251 -3.78295 -12.3345 0 -0 22.0451 PRESSURE: 1764900 -11589.1 254.444 -324.345 254.444 -11566.7 239.951 -311.148 250.632 -13737.8 GPRESSURE: 1764900 568.35 127.431 -273.822 333.597 585.579 128.959 -218.792 92.847 -1751.91 PRESSAVG: 1764900 628.845 143.888 108.117 143.888 695.821 55.6191 119.184 66.8126 -1226.15 GPRESSAVG: 1764900 628.679 134.881 114.431 154.45 700.649 53.1384 126.461 65.1156 -1229.23 ENERGY: 1764900 6348.6646 12213.2842 5053.8705 251.3894 -113447.9739 1221.9581 1.9874 0.0000 35428.4892 -52928.3305 310.4024 -88356.8197 -52732.5286 309.4738 -12297.8384 -199.3273 456971.4822 32.8401 33.3647 SMD 1765000 -16.384 -3.69527 -11.9907 0 0 -97.7193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1765000 -11570.5 360.972 -100.419 360.972 -11851.4 241.444 -87.7194 252.308 -13813.7 GPRESSURE: 1765000 467.495 25.1772 -204.932 272.681 254.192 211.779 -148.702 121.643 -1868.39 PRESSAVG: 1765000 690.81 210.729 19.4319 210.729 723.652 48.024 32.4007 58.9127 -1430.62 GPRESSAVG: 1765000 690.338 202.505 15.4274 205.151 721.716 63.5398 23.9741 53.2531 -1433.6 TIMING: 1765000 CPU: 11594.7, 0.022865/step Wall: 11594.7, 0.022865/step, 34.8945 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1765000 6396.2509 12297.2934 5019.3433 246.9623 -113449.5177 1088.9267 2.1121 0.0000 35440.4088 -52958.2203 310.5068 -88398.6291 -52770.9743 310.2708 -12411.8671 -382.2344 456200.1117 -5.3854 -7.1809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1765000 WRITING COORDINATES TO DCD FILE AT STEP 1765000 WRITING COORDINATES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART VELOCITIES SMD 1765100 -16.6615 -3.71916 -11.8115 0 0 -160.316 PRESSURE: 1765100 -10934.3 143.649 136.175 143.649 -11308.4 153.874 147.973 164.425 -13271.2 GPRESSURE: 1765100 1202.79 71.1883 149.226 118.43 799.003 14.222 78.8054 -71.0678 -1105.75 PRESSAVG: 1765100 637.498 62.0005 125.311 62.0005 647.278 43.2027 134.916 49.6368 -1275.51 GPRESSAVG: 1765100 649.714 71.049 121.608 60.0359 642.154 28.6442 129.984 57.3717 -1272.47 ENERGY: 1765100 6318.3024 12276.8293 5017.0342 248.6130 -113482.1554 1117.7952 4.1966 0.0000 35443.6601 -53055.7245 310.5353 -88499.3846 -52862.5851 309.8865 -11837.9575 298.6823 455608.0096 3.0878 6.4668 SMD 1765200 -16.824 -3.87168 -12.012 0 0 -91.0102 PRESSURE: 1765200 -11760 -24.293 -219.136 -24.293 -11547.6 178.019 -209.002 184.441 -12908.3 GPRESSURE: 1765200 617.96 -94.2321 -360.86 99.5265 750.372 -6.80268 -137.529 19.797 -902.175 PRESSAVG: 1765200 545.161 58.7525 -48.256 58.7525 628.288 43.6558 -39.0022 52.6409 -1204.75 GPRESSAVG: 1765200 538.589 66.6867 -42.5493 64.8847 631.876 46.9582 -20.9659 53.1746 -1199.59 ENERGY: 1765200 6444.6884 12254.2710 5050.8684 253.5108 -113694.4573 1386.1747 1.8959 0.0000 35341.2021 -52961.8461 309.6376 -88303.0482 -52774.6902 310.1420 -12071.9911 155.3858 455293.3547 -10.4326 -9.7088 SMD 1765300 -17.5003 -4.06881 -11.9603 0 0 -109.32 PRESSURE: 1765300 -12123.9 266.727 -3.58239 266.727 -11705.7 46.1805 0.5287 49.702 -13517.1 GPRESSURE: 1765300 389.385 195.787 -230.827 263.672 735.64 74.418 -155.437 35.5438 -1486.78 PRESSAVG: 1765300 566.06 126.766 80.0306 126.766 768.812 100.663 86.5694 108.802 -1320.9 GPRESSAVG: 1765300 562.273 117.412 73.8621 128.329 772.323 98.8724 70.395 109.404 -1328.41 ENERGY: 1765300 6436.4787 12252.5392 5092.2782 265.4828 -113450.6073 1179.2299 2.1859 0.0000 35285.1875 -52937.2252 309.1469 -88222.4127 -52744.8858 309.9610 -12448.8906 -120.5860 455808.6819 4.6583 2.0604 SMD 1765400 -17.7372 -3.96095 -12.3594 0 -0 28.9654 PRESSURE: 1765400 -12113.7 289.993 -248.091 289.993 -11405.2 12.2292 -252.789 15.8766 -13673.9 GPRESSURE: 1765400 642.914 327.076 -247.032 182.767 736.861 23.4326 -195.813 83.547 -1513.49 PRESSAVG: 1765400 743.881 118.724 -44.8636 118.724 767.77 84.1056 -42.697 88.3503 -1412.59 GPRESSAVG: 1765400 750.799 122.524 -43.0665 107.233 760.29 82.3316 -29.3402 83.0295 -1406.13 ENERGY: 1765400 6448.5271 12289.2102 5024.8303 262.6653 -113757.1484 1465.5320 1.6959 0.0000 35385.2621 -52879.4254 310.0237 -88264.6875 -52692.2373 310.9952 -12397.5936 -44.5706 455623.0499 33.0218 34.9872 SMD 1765500 -17.2003 -3.97088 -12.145 0 0 -45.862 PRESSURE: 1765500 -11981 223.047 -109.584 223.047 -11328 -237.898 -109.219 -232.888 -13127.6 GPRESSURE: 1765500 491.148 -48.723 -164.706 317.282 686.603 -356.237 -171.187 -148.844 -994.365 PRESSAVG: 1765500 576.278 22.5494 -67.4236 22.5494 752.543 -32.5759 -70.333 -29.8736 -1337.99 GPRESSAVG: 1765500 572.416 17.7138 -55.7827 21.0691 748.382 -35.5034 -77.5242 -28.4168 -1340.63 ENERGY: 1765500 6435.1057 12333.9127 5051.7649 250.1101 -113537.1298 1264.7018 1.7094 0.0000 35240.3711 -52959.4541 308.7542 -88199.8252 -52775.1361 309.9172 -12145.5030 61.1285 455616.6893 -3.0551 -6.6095 SMD 1765600 -16.6397 -4.33625 -12.2448 0 0 -11.5238 PRESSURE: 1765600 -11666.6 80.9723 -227.723 80.9723 -11537.2 248.301 -224.164 253.815 -12880.9 GPRESSURE: 1765600 871.569 295.988 -58.2046 115.164 481.861 -7.15251 -272.915 -41.1081 -814.221 PRESSAVG: 1765600 580.723 73.584 -60.4702 73.584 617.694 2.22807 -58.3057 7.87682 -1248.98 GPRESSAVG: 1765600 582.877 74.132 -61.6782 80.5057 619.219 9.88205 -51.0676 6.93283 -1254.21 ENERGY: 1765600 6374.4435 12161.3463 4961.9764 254.0174 -113487.9913 1332.5302 1.0434 0.0000 35477.4247 -52925.2093 310.8311 -88402.6341 -52731.2777 309.0781 -12028.2422 179.7364 456197.4511 -16.8542 -17.3704 SMD 1765700 -16.9112 -4.56795 -12.5166 0 -0 82.5347 PRESSURE: 1765700 -11479.9 -30.1227 -50.988 -30.1227 -11688.2 213.682 -54.3529 227.683 -13835.4 GPRESSURE: 1765700 551.339 78.4758 75.3991 206.655 691.74 60.9036 70.4548 -42.3944 -1575.69 PRESSAVG: 1765700 718.23 80.7697 -114.145 80.7697 636.172 -83.7245 -112.359 -72.2952 -1192.59 GPRESSAVG: 1765700 709.31 95.0285 -112.963 85.2454 635.565 -83.9387 -127.082 -70.5698 -1190.51 ENERGY: 1765700 6438.7026 12324.0931 4982.2365 268.1239 -113621.3454 1334.0620 1.0923 0.0000 35366.8098 -52906.2252 309.8620 -88273.0349 -52714.8576 310.1541 -12334.5263 -110.8716 455560.9601 53.9381 51.4537 SMD 1765800 -17.2537 -4.03962 -12.2488 0 0 -10.8454 PRESSURE: 1765800 -11894.1 -154.079 -435.092 -154.079 -11099.4 -42.8014 -424.695 -27.1221 -13680.3 GPRESSURE: 1765800 332.775 -19.4516 -187.095 48.498 710.233 -109.107 -315.875 -108.825 -1547.6 PRESSAVG: 1765800 614.966 40.1377 -144.823 40.1377 608.298 45.4902 -140.686 61.7684 -1287.13 GPRESSAVG: 1765800 613.368 40.1648 -142.846 30.7362 611.271 49.1334 -128.637 53.293 -1281.74 ENERGY: 1765800 6506.6920 12154.8919 4962.6910 236.9717 -113186.5102 1114.7220 1.8346 0.0000 35342.9036 -52865.8033 309.6525 -88208.7069 -52682.1830 310.5765 -12224.5938 -168.1973 456443.1705 -21.2901 -19.0324 SMD 1765900 -17.392 -3.5372 -11.9345 0 0 -120.366 PRESSURE: 1765900 -11507.8 -62.6732 183.031 -62.6732 -11482.6 191.803 186.155 210.598 -13457.6 GPRESSURE: 1765900 681.207 -78.2325 89.6386 81.0094 342.906 -3.46604 41.3308 185.371 -1329.33 PRESSAVG: 1765900 711.94 -26.5505 -91.5091 -26.5505 661.06 15.1839 -86.0135 32.306 -1380.77 GPRESSAVG: 1765900 716.126 -35.093 -90.9715 -10.1421 659.901 9.47187 -85.8638 42.6252 -1378.53 ENERGY: 1765900 6427.6094 12242.9840 4992.4484 247.8641 -113560.3467 1299.7155 2.0088 0.0000 35468.7367 -52878.9797 310.7550 -88347.7164 -52692.6213 309.9954 -12149.3296 -101.7388 456306.8611 -2.5907 -0.8345 SMD 1766000 -17.1047 -4.07032 -11.9431 0 0 -117.717 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1766000 -11484.1 108.123 2.36742 108.123 -11371.3 -253.635 1.10988 -237.869 -13472.7 GPRESSURE: 1766000 599.366 93.517 -62.8206 189.476 678.671 -242.072 -20.3371 -112.343 -1328.44 PRESSAVG: 1766000 628.734 65.0539 -118.131 65.0539 718.629 -30.9118 -117.396 -11.8377 -1280.05 GPRESSAVG: 1766000 634.993 55.3205 -125.666 59.8971 713.593 -31.7502 -126.277 -9.21952 -1282.71 TIMING: 1766000 CPU: 11617.7, 0.0230142/step Wall: 11617.7, 0.0230142/step, 35.1158 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1766000 6424.9257 12231.5711 5016.1685 246.3423 -113342.4841 1209.5130 2.2171 0.0000 35325.5289 -52886.2175 309.5003 -88211.7464 -52700.3516 310.1100 -12109.3497 -16.8017 456274.6821 22.4364 21.9596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1766000 WRITING COORDINATES TO DCD FILE AT STEP 1766000 WRITING COORDINATES TO RESTART FILE AT STEP 1766000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1766000 FINISHED WRITING RESTART VELOCITIES SMD 1766100 -16.7437 -4.54657 -12.2973 0 -0 4.97478 PRESSURE: 1766100 -11266.1 -149.184 -158.689 -149.184 -11117.7 -326.154 -166.848 -309.679 -12946.2 GPRESSURE: 1766100 758.191 47.1212 -22.7449 -180.444 1075.84 -84.6363 103.676 -299.671 -813.47 PRESSAVG: 1766100 519.184 1.65619 -121.391 1.65619 724.422 -26.2714 -126.393 -6.03075 -1299.39 GPRESSAVG: 1766100 515.131 10.8003 -112.476 -7.74411 732.162 -19.6013 -123.408 -19.0893 -1302.38 ENERGY: 1766100 6426.6219 12246.9395 4958.1713 230.3416 -113222.8383 1222.2954 1.8162 0.0000 35227.6235 -52909.0289 308.6425 -88136.6524 -52719.4746 309.8847 -11776.6595 340.1868 456583.2034 -18.5950 -18.3634 SMD 1766200 -17.1245 -4.73224 -12.5108 0 -0 78.7831 PRESSURE: 1766200 -11997.1 -204.838 -283.306 -204.838 -11485.4 56.229 -290.347 71.162 -13672.9 GPRESSURE: 1766200 90.9216 -257.949 -286.116 -318.111 668.181 7.94404 -232.104 86.2989 -1754.39 PRESSAVG: 1766200 575.892 18.9378 -42.7538 18.9378 721.25 40.7197 -49.1395 55.2728 -1203.89 GPRESSAVG: 1766200 569.555 12.1714 -45.7344 23.3078 716.059 34.1332 -56.1491 68.6706 -1202.96 ENERGY: 1766200 6459.2121 12257.7021 4988.8165 231.7328 -113215.1846 1176.3312 2.0548 0.0000 35263.2095 -52836.1256 308.9543 -88099.3351 -52650.4829 309.0836 -12385.1573 -331.7611 456273.5849 31.0828 27.5519 SMD 1766300 -17.2599 -4.83027 -12.5624 0 -0 96.3602 PRESSURE: 1766300 -11670.7 -420.301 -231.849 -420.301 -11588.5 81.6174 -234.513 95.5398 -13118.9 GPRESSURE: 1766300 596.829 -221.097 -16.0505 -388.22 610.958 145.275 89.0537 191.171 -1027.68 PRESSAVG: 1766300 652.852 -56.4504 -11.6802 -56.4504 634.875 86.0908 -16.7039 101.76 -1359.57 GPRESSAVG: 1766300 656.395 -54.2685 -13.6536 -40.3799 639.724 79.065 -7.78749 102.774 -1359.46 ENERGY: 1766300 6413.7108 12326.7469 4969.0408 246.4559 -113266.5973 1162.2210 0.7841 0.0000 35295.1583 -52852.4794 309.2342 -88147.6377 -52661.8549 309.3990 -12126.0109 60.0354 456490.4619 -23.9467 -21.1136 SMD 1766400 -17.3834 -4.77066 -12.5657 0 -0 97.1553 PRESSURE: 1766400 -11157.2 -138.751 -117.031 -138.751 -11665.5 75.5361 -121.093 94.8046 -12907.8 GPRESSURE: 1766400 787.81 -119.356 -121.797 -113.906 548.688 113.983 -53.6978 47.8782 -852.855 PRESSAVG: 1766400 485.127 -93.4225 -5.16629 -93.4225 674.371 101.869 -9.13622 119.892 -1134.24 GPRESSAVG: 1766400 489.164 -94.1185 -6.55784 -104.114 661.867 101.63 -5.28387 119.585 -1137.9 ENERGY: 1766400 6467.2618 12250.8791 4947.2171 242.0360 -113453.1407 1190.8810 2.5130 0.0000 35540.2531 -52812.0996 311.3816 -88352.3527 -52617.3846 310.3680 -11910.1446 161.2143 456345.7920 8.4206 4.3774 SMD 1766500 -17.5328 -4.445 -12.0568 0 0 -79.9571 PRESSURE: 1766500 -11941.8 -61.2038 -359.37 -61.2038 -12093 265.401 -353.503 285.041 -14097.6 GPRESSURE: 1766500 -8.59381 -4.05584 -104.09 -46.9207 -282.858 217.274 -131.366 369.893 -1936.52 PRESSAVG: 1766500 639.36 9.82023 -43.2322 9.82023 601.589 113.614 -41.469 130.487 -1186.75 GPRESSAVG: 1766500 630.826 21.3116 -43.4527 3.01298 605.435 113.576 -43.1473 123.912 -1186.28 ENERGY: 1766500 6441.1564 12319.2285 4984.7062 251.7146 -113441.0716 1175.0018 2.3953 0.0000 35424.0256 -52842.8432 310.3633 -88266.8688 -52650.4760 310.2476 -12710.8019 -742.6587 457137.2036 18.0665 16.6601 SMD 1766600 -17.1658 -3.91838 -12.0276 0 0 -90.4627 PRESSURE: 1766600 -11610.5 -26.2041 -400.837 -26.2041 -10673.3 -57.0759 -403.791 -35.7763 -13219.3 GPRESSURE: 1766600 630.837 162.972 -207.307 72.4259 1083.92 -35.7437 -303.991 20.6711 -1177.36 PRESSAVG: 1766600 611.36 8.44738 -148.763 8.44738 651.449 68.8064 -148.626 91.5661 -1238.39 GPRESSAVG: 1766600 616.155 -4.27918 -149.087 11.9051 656.585 73.0753 -160.086 92.3144 -1239.86 ENERGY: 1766600 6547.2653 12205.9212 4987.5630 239.5986 -113321.6794 1090.6191 2.0018 0.0000 35351.5359 -52897.1744 309.7282 -88248.7102 -52708.1026 310.2985 -11834.3499 179.1329 456114.4789 8.1399 10.9609 SMD 1766700 -16.8083 -3.44726 -12.3927 0 -0 36.0248 PRESSURE: 1766700 -12108.3 -406.691 3.18449 -406.691 -11554 199.362 3.52864 215.909 -13032.4 GPRESSURE: 1766700 178.575 -200.091 94.424 -41.8424 278.672 296.52 37.3055 323.718 -1400.97 PRESSAVG: 1766700 530.12 -10.5003 -74.5055 -10.5003 613.357 77.1847 -76.6265 94.746 -1149.44 GPRESSAVG: 1766700 532.018 4.87783 -74.8985 -6.31301 612.579 80.8355 -78.7507 89.0947 -1141.02 ENERGY: 1766700 6526.6716 12230.6984 4953.5328 267.7724 -113459.9432 1169.8245 1.3378 0.0000 35429.8896 -52880.2162 310.4147 -88310.1058 -52690.2384 310.3099 -12231.5533 -314.5731 456666.5606 -1.9869 1.1926 SMD 1766800 -17.3682 -3.48188 -12.315 0 -0 8.70187 PRESSURE: 1766800 -11765.3 -95.9663 -132.849 -95.9663 -11768.9 130.258 -126.836 143.18 -12766.4 GPRESSURE: 1766800 527.818 119.739 -96.378 -5.63156 429.86 19.2749 -43.9721 6.69247 -996.474 PRESSAVG: 1766800 528.831 33.8574 -32.7903 33.8574 659.003 16.282 -31.0712 30.8905 -1184.96 GPRESSAVG: 1766800 532.716 27.2117 -31.0305 22.7231 659.84 16.9312 -27.1522 31.3676 -1195.32 ENERGY: 1766800 6445.4878 12268.2748 5002.3620 255.6638 -113196.5338 1279.4627 1.4150 0.0000 35159.5532 -52784.3144 308.0461 -87943.8676 -52603.4281 309.9398 -12100.2012 -12.9321 457803.7393 0.9589 -0.9198 SMD 1766900 -17.3476 -3.58813 -12.3655 0 -0 25.8905 PRESSURE: 1766900 -12025.7 -52.8308 258.254 -52.8308 -11625.2 273.784 259.259 280.137 -13146 GPRESSURE: 1766900 513.388 -102.212 35.3078 44.8622 849.605 239.874 184.607 305.894 -1104.75 PRESSAVG: 1766900 553.386 -60.1606 84.6968 -60.1606 700.549 37.7365 86.1894 45.3878 -1204.56 GPRESSAVG: 1766900 553.625 -57.7939 75.3803 -54.9629 706.279 31.5363 84.5681 57.734 -1198.06 ENERGY: 1766900 6462.2979 12212.2804 4939.2725 248.5522 -113496.5802 1527.0875 1.3527 0.0000 35310.9597 -52794.7773 309.3727 -88105.7370 -52608.7750 310.1052 -12265.6119 86.0810 457254.7115 16.4595 20.6164 SMD 1767000 -16.7873 -3.85746 -12.3692 0 -0 26.8097 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1767000 -12452.9 -78.892 533.529 -78.892 -11721 -55.7157 537.086 -51.26 -13792.7 GPRESSURE: 1767000 28.7892 -61.0144 198.895 -55.6415 837.433 94.8052 227.622 185.741 -1797.21 PRESSAVG: 1767000 515.086 -47.4803 140.821 -47.4803 578.224 -41.8018 144.134 -37.801 -1066.65 GPRESSAVG: 1767000 511.981 -52.7788 143.982 -48.3843 579.269 -39.2835 153.069 -51.3719 -1070.04 TIMING: 1767000 CPU: 11640.6, 0.0229006/step Wall: 11640.6, 0.0229006/step, 34.9362 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1767000 6421.1841 12288.4656 5015.0848 247.4945 -113281.2849 1303.4411 1.6294 0.0000 35292.4735 -52711.5120 309.2107 -88003.9854 -52525.3316 310.1596 -12655.5217 -310.3287 458164.5192 8.8865 7.0697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1767000 WRITING COORDINATES TO DCD FILE AT STEP 1767000 WRITING COORDINATES TO RESTART FILE AT STEP 1767000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1767000 FINISHED WRITING RESTART VELOCITIES SMD 1767100 -16.9413 -4.0014 -12.4667 0 -0 60.3387 PRESSURE: 1767100 -11525.5 120.07 452.499 120.07 -11540.8 -152.879 451.605 -155.091 -13918 GPRESSURE: 1767100 846.372 53.2618 299.506 -33.9507 737.091 -117.681 235.731 -4.03946 -1668.14 PRESSAVG: 1767100 615.266 35.8909 210.925 35.8909 702.667 -142.961 214.368 -141.925 -1229.57 GPRESSAVG: 1767100 606.051 32.9156 213.126 39.7326 685.584 -140.929 208.748 -132.858 -1227.56 ENERGY: 1767100 6454.0427 12289.5243 5054.7735 244.5509 -113304.1246 1330.1744 1.1597 0.0000 35203.0729 -52726.8262 308.4274 -87929.8991 -52538.7437 310.0927 -12328.0963 -28.2252 457249.7621 29.4552 21.3576 SMD 1767200 -17.5032 -3.89587 -12.1184 0 0 -61.0163 PRESSURE: 1767200 -11306.5 357.476 480.033 357.476 -10981.3 144.011 485.275 152.907 -13518 GPRESSURE: 1767200 1084.97 100.4 223.28 274.42 781.792 92.3768 233.218 267.274 -1422.28 PRESSAVG: 1767200 585.923 123.58 148.45 123.58 642.644 -14.9825 148.077 -13.8375 -1309.7 GPRESSAVG: 1767200 595.559 132.101 144.582 107.594 644.615 -14.1042 147.488 -17.6123 -1319.25 ENERGY: 1767200 6426.1239 12242.6122 5003.2329 245.4220 -113456.6315 1458.2612 0.8777 0.0000 35275.5013 -52804.6002 309.0620 -88080.1015 -52619.2639 310.5682 -11935.2918 148.1627 456611.5847 -27.0442 -26.3595 LDB: ============= START OF LOAD BALANCING ============== 11652.9 LDB: ============== END OF LOAD BALANCING =============== 11652.9 SMD 1767300 -17.6145 -3.85263 -11.8776 0 0 -144.998 PRESSURE: 1767300 -11274.3 -44.3394 46.3105 -44.3394 -10889.7 16.601 46.4616 31.7501 -13357.9 GPRESSURE: 1767300 601.065 -70.2407 -14.334 -158.545 805.138 189.166 99.8891 -26.3451 -1369.34 PRESSAVG: 1767300 708.297 5.77065 113.747 5.77065 593.378 -24.6553 118.812 -13.2844 -1350.76 GPRESSAVG: 1767300 703.78 10.2562 131.313 11.5432 592.404 -30.2353 121.904 -10.1691 -1344.6 ENERGY: 1767300 6414.6391 12268.1844 5056.3807 261.7525 -113344.8012 1292.3436 1.1453 0.0000 35357.2364 -52693.1192 309.7781 -88050.3556 -52500.2075 309.6262 -11840.6375 12.2883 456533.6700 -16.3605 -16.1394 LDB: ============= START OF LOAD BALANCING ============== 11655.1 LDB: TIME 11655.1 LOAD: AVG 1.50934 MAX 1.56627 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2284 LDB: TIME 11655.1 LOAD: AVG 1.50934 MAX 1.56627 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2284 LDB: ============== END OF LOAD BALANCING =============== 11655.1 SMD 1767400 -16.954 -3.89335 -11.898 0 0 -138.254 PRESSURE: 1767400 -11126.3 142.871 104.428 142.871 -11028.8 -510.005 107.849 -505.606 -13131.3 GPRESSURE: 1767400 785.866 192.632 183.798 57.7891 717.163 -286.074 184.784 -175.53 -1130.34 PRESSAVG: 1767400 683.362 14.9108 109.878 14.9108 543.404 -45.2345 111.293 -32.8471 -1217.73 GPRESSAVG: 1767400 681.319 10.92 103.058 26.1847 548.429 -47.0048 116.558 -33.2577 -1218.15 ENERGY: 1767400 6498.8784 12190.6859 5058.7754 263.9738 -113524.1249 1298.8634 0.7461 0.0000 35536.2919 -52675.9100 311.3469 -88212.2020 -52493.3865 310.9808 -11762.1234 124.2301 456319.2691 3.0117 3.8668 SMD 1767500 -16.5124 -4.0726 -11.8248 0 0 -164.038 PRESSURE: 1767500 -11375.9 -53.5128 10.1233 -53.5128 -11403.1 -164.663 12.9674 -161.418 -13115.5 GPRESSURE: 1767500 533.42 79.809 150.485 -13.5193 614.444 -2.94384 79.8902 97.5571 -1313.63 PRESSAVG: 1767500 719.885 -14.3701 59.473 -14.3701 563.581 -30.8469 62.8263 -27.2175 -1244.08 GPRESSAVG: 1767500 729.481 -22.6999 50.7369 -23.202 570.996 -23.6783 51.5538 -29.7866 -1238.76 ENERGY: 1767500 6440.7200 12230.5888 4994.8184 262.2642 -113253.5019 1286.5471 1.0654 0.0000 35322.3675 -52715.1304 309.4726 -88037.4979 -52527.1989 311.2936 -11964.8184 -55.2543 456762.6985 13.1286 20.5714 SMD 1767600 -16.7296 -4.45028 -12.094 0 0 -70.875 PRESSURE: 1767600 -11495.4 -731.082 -240.137 -731.082 -11549.7 -157.135 -238.693 -160.122 -12848.8 GPRESSURE: 1767600 481.129 -327.081 -4.66345 -305.055 712.906 -103.277 -131.803 35.1528 -793.563 PRESSAVG: 1767600 599.904 -80.3761 76.0083 -80.3761 663.227 -14.3335 76.7338 -16.6497 -1233.22 GPRESSAVG: 1767600 599.846 -83.4315 82.8016 -74.172 663.386 -16.1173 86.7949 -20.8265 -1231.53 ENERGY: 1767600 6423.7052 12285.2415 5046.6199 224.8505 -113019.0155 1196.5014 1.4855 0.0000 35136.7180 -52703.8934 307.8461 -87840.6114 -52521.8367 310.3646 -11964.6239 133.4907 456635.9628 9.9716 10.5663 SMD 1767700 -17.0169 -4.12661 -12.2714 0 0 -9.57685 PRESSURE: 1767700 -11392.6 -331.756 347.839 -331.756 -11624.3 70.9656 351.589 74.4679 -13217.1 GPRESSURE: 1767700 1052.33 33.7125 281.768 -114.773 692.17 113.192 137.448 239.721 -832.896 PRESSAVG: 1767700 658.652 18.3113 61.9506 18.3113 765.107 -78.1062 65.708 -79.0604 -1387.23 GPRESSAVG: 1767700 663.609 19.3109 59.5884 18.3297 751.425 -77.9101 60.8784 -73.0568 -1383.71 ENERGY: 1767700 6445.7248 12193.8584 4980.7768 244.1803 -113532.3869 1465.2721 1.5134 0.0000 35503.5498 -52697.5114 311.0600 -88201.0611 -52515.2960 310.2331 -12077.9983 303.8693 456697.6619 12.1776 10.4416 SMD 1767800 -17.3161 -3.75008 -12.5952 0 -0 102.549 PRESSURE: 1767800 -12089.1 -242.43 220.521 -242.43 -11801 234.864 218.633 242.135 -13620.9 GPRESSURE: 1767800 260.64 27.7231 65.3174 -212.55 598.398 316.62 139.798 296.357 -1481.16 PRESSAVG: 1767800 700.799 40.2107 144.325 40.2107 648.189 28.7756 143.876 37.9895 -1392.37 GPRESSAVG: 1767800 696.961 46.4457 138.873 28.875 653.717 28.3255 139.287 31.2889 -1402.42 ENERGY: 1767800 6428.2884 12229.7170 4969.6471 278.4266 -113301.4228 1334.7764 1.5759 0.0000 35424.2439 -52634.7474 310.3652 -88058.9913 -52442.8890 310.9228 -12503.6739 -207.3747 457760.3799 -14.4592 -17.2481 SMD 1767900 -17.4773 -3.48594 -12.075 0 0 -78.4952 PRESSURE: 1767900 -10818.7 -121.294 -135.08 -121.294 -11332.2 -241.321 -137.924 -233.524 -13525.6 GPRESSURE: 1767900 1078.48 -110.931 -37.2488 -82.3102 836.992 -166.776 -3.21056 7.21812 -1479.56 PRESSAVG: 1767900 658.118 40.5585 105.583 40.5585 700.315 28.996 103.853 35.9067 -1354.95 GPRESSAVG: 1767900 652.445 32.7835 108.937 53.8038 705.013 18.0141 113.993 45.3928 -1359.53 ENERGY: 1767900 6475.9614 12251.6479 5028.8216 255.0722 -113253.9194 1180.8946 2.9726 0.0000 35398.2899 -52660.2591 310.1378 -88058.5490 -52478.8245 309.9503 -11892.1656 145.3032 457954.9510 1.1627 -0.6915 SMD 1768000 -17.1611 -3.38519 -12.314 0 -0 4.16696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1768000 -11541.7 -49.2674 34.8635 -49.2674 -11035.8 113.687 28.8433 118.643 -13481.8 GPRESSURE: 1768000 660.6 80.4512 6.86907 60.7921 904.331 157.022 163.684 169.865 -1224.14 PRESSAVG: 1768000 609.58 52.9512 66.4569 52.9512 698.684 -38.0742 61.283 -31.6275 -1355.75 GPRESSAVG: 1768000 613.121 59.041 73.399 58.7958 688.075 -34.1538 61.0594 -37.8669 -1349.74 TIMING: 1768000 CPU: 11663.6, 0.0229664/step Wall: 11663.6, 0.0229664/step, 35.0301 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1768000 6301.9492 12322.8370 4977.5507 244.7322 -113200.8408 1318.9665 2.7471 0.0000 35350.0536 -52682.0045 309.7152 -88032.0581 -52488.4588 310.0187 -12019.7709 113.5964 458173.7157 -15.8277 -16.1810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1768000 WRITING COORDINATES TO DCD FILE AT STEP 1768000 WRITING COORDINATES TO RESTART FILE AT STEP 1768000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1768000 FINISHED WRITING RESTART VELOCITIES SMD 1768100 -16.5859 -3.90463 -12.0897 0 0 -74.0985 PRESSURE: 1768100 -11654.8 -337.916 -47.4631 -337.916 -11680.1 554.66 -52.1491 564.872 -13001.1 GPRESSURE: 1768100 487.742 -176.681 -83.7055 -68.1524 323.147 522.178 67.3218 400.319 -1276.13 PRESSAVG: 1768100 667.132 -21.6428 55.0557 -21.6428 608.109 124.563 49.7981 137.851 -1219.91 GPRESSAVG: 1768100 660.661 -26.8981 55.2975 -30.6546 616.389 126.202 49.7567 138.785 -1220.89 ENERGY: 1768100 6462.9503 12339.1003 4969.3472 248.0110 -113467.9387 1434.8612 3.4689 0.0000 35250.3928 -52759.8071 308.8420 -88010.1999 -52577.7745 310.1426 -12112.0014 -155.0811 457612.3548 18.4451 18.7190 SMD 1768200 -16.5047 -4.11359 -11.8754 0 0 -148.881 PRESSURE: 1768200 -11849.3 -192.354 -117.23 -192.354 -11058.7 188.744 -115.429 195.756 -13033.5 GPRESSURE: 1768200 340.472 67.3958 -68.4788 18.2599 1017.65 195.548 -8.50496 259.886 -1252.04 PRESSAVG: 1768200 653.743 -31.3282 -24.3285 -31.3282 568.958 58.9389 -23.0827 66.5191 -1222.09 GPRESSAVG: 1768200 657.435 -21.6399 -25.8979 -34.2072 571.21 50.0338 -34.6902 62.2467 -1227.2 ENERGY: 1768200 6432.4540 12013.0984 5009.6945 246.4095 -113069.5039 1168.6370 2.2136 0.0000 35419.2833 -52777.7136 310.3217 -88196.9969 -52592.2011 310.2043 -11980.4895 35.3580 459228.8265 0.2036 0.4816 SMD 1768300 -16.4366 -3.60005 -12.0505 0 0 -88.4186 PRESSURE: 1768300 -11655.3 54.1048 -163.407 54.1048 -11743.1 124.369 -163.556 122.453 -13208.4 GPRESSURE: 1768300 361.533 -103.149 -3.65839 90.3742 546.2 256.919 -187.754 158.069 -1349.79 PRESSAVG: 1768300 525.203 14.8712 -43.0812 14.8712 606.268 105.526 -42.811 107.446 -1174.75 GPRESSAVG: 1768300 526.984 14.408 -40.6124 23.4185 605.764 108.452 -35.0411 121.903 -1169.2 ENERGY: 1768300 6357.0982 12302.1645 5051.7555 253.0402 -113281.2303 1251.6538 0.8971 0.0000 35272.9422 -52791.6787 309.0396 -88064.6210 -52603.8015 309.5721 -12202.2704 -147.3511 458485.6039 -14.4252 -12.1509 SMD 1768400 -16.6083 -3.78451 -12.7217 0 -0 144.404 PRESSURE: 1768400 -11149.2 -180.415 69.4539 -180.415 -11672 395.405 67.8619 394.343 -13614.2 GPRESSURE: 1768400 956.238 -195.947 179.544 -28.5528 663.41 291.53 64.889 209.954 -1404.6 PRESSAVG: 1768400 539.58 32.2869 11.3602 32.2869 716.367 115.488 11.6815 116.164 -1176.68 GPRESSAVG: 1768400 544.539 30.3475 6.30562 23.4658 708.158 116.743 7.68802 101.147 -1167.84 ENERGY: 1768400 6428.3574 12067.7181 5007.9042 242.0160 -113359.6593 1341.7530 1.8461 0.0000 35540.7598 -52729.3048 311.3860 -88270.0645 -52540.6541 309.9932 -12145.1420 71.6810 457316.4108 26.4215 28.2864 SMD 1768500 -17.3069 -4.60083 -12.3924 0 -0 29.6566 PRESSURE: 1768500 -11609.7 174.866 189.819 174.866 -11840.1 -310.113 187.955 -307.966 -13405.3 GPRESSURE: 1768500 610.27 172.728 216.659 47.9127 328.173 -86.1584 316.307 -20.501 -1474.75 PRESSAVG: 1768500 583.998 22.9521 52.0189 22.9521 564.373 120.794 50.9675 120.942 -1109.24 GPRESSAVG: 1768500 577.061 20.0551 63.1043 31.5905 569.278 129.352 49.5433 120.644 -1117.46 ENERGY: 1768500 6400.1896 12241.7963 5006.8493 239.2819 -113278.7314 1283.7859 2.1681 0.0000 35403.5533 -52701.1070 310.1839 -88104.6603 -52509.4958 310.3146 -12285.0428 -178.7705 456913.8049 13.0433 9.6266 SMD 1768600 -17.273 -4.12892 -11.975 0 0 -115.683 PRESSURE: 1768600 -12089.7 404.593 -167.939 404.593 -10995.5 -469.739 -168.032 -473.242 -13098.4 GPRESSURE: 1768600 181.519 155.55 81.4228 49.6575 914.646 -141.364 30.2346 -133.819 -1200.99 PRESSAVG: 1768600 697.064 46.1632 58.0402 46.1632 636.458 87.2532 58.3264 86.0191 -1197.37 GPRESSAVG: 1768600 694.158 46.3531 56.7182 49.8905 639.661 91.0146 58.1443 95.4154 -1198.22 ENERGY: 1768600 6382.1271 12389.8728 4984.0488 245.1883 -113194.5931 1119.6811 1.2081 0.0000 35403.6989 -52668.7679 310.1852 -88072.4668 -52480.0645 310.2185 -12061.2006 -34.9415 456503.6465 45.3850 45.1995 SMD 1768700 -17.312 -4.06725 -12.4235 0 -0 39.7797 PRESSURE: 1768700 -11629.3 356.12 -198.888 356.12 -11876.3 175.036 -202.807 182.302 -13911.2 GPRESSURE: 1768700 173.305 206.957 -52.4458 147.328 73.7221 269.673 -117.303 330.647 -1905.48 PRESSAVG: 1768700 675.824 156.426 109.229 156.426 518.067 -8.68148 108.585 -7.5649 -1243.4 GPRESSAVG: 1768700 677.458 146.058 90.15 158.782 511.612 -8.91174 109.525 -11.9784 -1235.26 ENERGY: 1768700 6386.6226 12392.4144 5031.4180 243.4226 -112741.3216 726.5107 1.2343 0.0000 35306.0635 -52653.6355 309.3298 -87959.6990 -52462.9500 310.6395 -12472.2498 -552.8161 457527.8097 -16.5035 -15.3954 SMD 1768800 -17.3467 -4.29033 -12.3009 0 0 -3.16025 PRESSURE: 1768800 -11233.8 219.801 40.1404 219.801 -11473.7 116.515 30.8856 126.189 -12929.7 GPRESSURE: 1768800 800.26 97.8613 126.061 40.3783 801.424 -17.8528 24.3183 126.397 -840.96 PRESSAVG: 1768800 687.994 111.136 112.898 111.136 463.958 64.0603 105.071 72.2825 -1213.48 GPRESSAVG: 1768800 687.49 116.128 114.772 110.006 480.734 51.84 103.867 75.8358 -1220.2 ENERGY: 1768800 6336.3614 12241.4059 4992.4432 265.4869 -113254.6493 1299.8020 2.3768 0.0000 35313.0778 -52803.6952 309.3912 -88116.7730 -52620.5476 309.4984 -11879.0585 253.5749 455983.1874 -20.5098 -17.3264 SMD 1768900 -17.298 -4.32572 -12.2169 0 0 -32.6961 PRESSURE: 1768900 -11625.3 -83.3445 181.34 -83.3445 -11280.7 -34.7783 178.056 -31.4607 -12735.2 GPRESSURE: 1768900 857.601 -108.39 159.967 -91.3481 1050.91 -62.9489 301.681 -105.21 -740.126 PRESSAVG: 1768900 650.406 -1.43124 42.7852 -1.43124 525.603 17.241 37.6602 22.8207 -1331.72 GPRESSAVG: 1768900 652.019 10.4675 45.5271 -7.9281 531.042 22.4451 42.2025 29.5107 -1326.75 ENERGY: 1768900 6403.0168 12284.5854 4949.5091 251.8637 -113477.4105 1526.7191 1.2746 0.0000 35331.9961 -52728.4457 309.5570 -88060.4418 -52552.3017 309.6450 -11880.4009 389.4632 456051.6917 -51.9029 -47.8973 SMD 1769000 -17.4702 -3.93043 -12.6703 0 -0 124.469 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1769000 -11885.9 120.327 63.8736 120.327 -11951.8 63.7734 62.0752 66.4872 -14382.1 GPRESSURE: 1769000 284.701 51.0402 82.2398 88.2064 224.195 66.197 142.568 -40.0197 -1951.37 PRESSAVG: 1769000 633.375 50.0516 -14.1117 50.0516 716.561 50.9526 -14.1786 51.8838 -1233.79 GPRESSAVG: 1769000 637.004 41.4756 -8.10016 41.6732 699.565 51.2763 -19.8174 44.0803 -1239.26 TIMING: 1769000 CPU: 11686.5, 0.0229009/step Wall: 11686.5, 0.0229009/step, 34.9239 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1769000 6403.2884 12386.8238 4982.6130 227.4674 -113258.0311 1160.5382 1.3811 0.0000 35337.9032 -52758.0160 309.6087 -88095.9192 -52570.0394 310.9491 -12739.9331 -480.8232 456778.8559 38.7148 32.4369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1769000 WRITING COORDINATES TO DCD FILE AT STEP 1769000 WRITING COORDINATES TO RESTART FILE AT STEP 1769000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1769000 FINISHED WRITING RESTART VELOCITIES SMD 1769100 -17.2135 -3.57622 -12.5627 0 -0 86.7586 PRESSURE: 1769100 -11478.2 264.475 -156.614 264.475 -11531.1 66.484 -154.439 56.9888 -14353.7 GPRESSURE: 1769100 759.627 164.708 -177.489 155.862 956.083 -111.056 -75.2917 10.2213 -1648.51 PRESSAVG: 1769100 654.344 114.051 0.620396 114.051 745.532 -32.5834 0.768803 -38.0744 -1400.02 GPRESSAVG: 1769100 644.027 115.255 -2.29758 122.057 755.762 -36.5691 7.89633 -33.6672 -1397.23 ENERGY: 1769100 6477.4823 12207.2867 4957.2586 245.4929 -113226.9018 1247.1077 0.8144 0.0000 35299.6524 -52791.8069 309.2736 -88091.4593 -52610.4134 310.1876 -12454.3338 22.3999 456539.3134 -0.0484 0.8527 SMD 1769200 -16.8735 -3.36134 -12.3192 0 -0 1.81655 PRESSURE: 1769200 -11444.5 -56.7138 13.3979 -56.7138 -11255.2 214.42 17.0954 210.164 -13773.4 GPRESSURE: 1769200 519.509 -13.2761 108.972 58.4631 700.064 224.452 159.046 187.139 -1401.96 PRESSAVG: 1769200 689.898 20.771 40.9608 20.771 664.935 132.314 44.6321 126.757 -1352.28 GPRESSAVG: 1769200 683.738 21.1093 36.2138 19.6125 655.968 134.247 50.8488 116.453 -1351.1 ENERGY: 1769200 6410.5886 12353.8873 4970.8099 260.6734 -113496.7778 1337.7178 0.8772 0.0000 35266.1855 -52896.0381 308.9804 -88162.2235 -52711.0944 309.7671 -12157.6863 -60.7958 455762.0906 0.8508 -3.7988 SMD 1769300 -17.0743 -3.59762 -12.3285 0 -0 4.6944 PRESSURE: 1769300 -11442.1 -146.768 3.63994 -146.768 -11119.7 -239.737 8.34917 -242.783 -13443 GPRESSURE: 1769300 649.506 -120.53 23.6873 -70.8497 891.361 -267.392 -62.2442 -181.174 -1318.64 PRESSAVG: 1769300 727.124 119.851 73.989 119.851 715.752 -5.30305 77.3414 -8.46699 -1394.76 GPRESSAVG: 1769300 736.875 118.487 82.9779 118.019 713.449 1.68919 59.8643 4.05965 -1394.43 ENERGY: 1769300 6431.5140 12289.2576 4955.1714 235.8971 -113394.4579 1354.0219 0.9102 0.0000 35265.0226 -52862.6631 308.9702 -88127.6857 -52673.9226 311.1086 -12001.6010 74.0743 456016.8667 16.0384 18.6326 SMD 1769400 -16.8325 -3.73929 -12.0271 0 0 -100.361 PRESSURE: 1769400 -10940.7 -167.021 -202.897 -167.021 -11667.8 -198.993 -194.091 -198.26 -13055.6 GPRESSURE: 1769400 1092.68 -66.5056 -225.296 46.1957 739.861 -46.556 -141.895 -14.9436 -960.58 PRESSAVG: 1769400 655.884 86.4291 -102.121 86.4291 536.514 -42.7088 -96.5377 -44.7713 -1254.43 GPRESSAVG: 1769400 656.387 83.5064 -109.064 84.8999 543.487 -51.7943 -88.5242 -39.0793 -1261.18 ENERGY: 1769400 6431.4798 12313.0215 5015.9427 233.0047 -113418.3652 1366.2566 1.3177 0.0000 35188.4587 -52868.8834 308.2994 -88057.3420 -52686.8038 310.1396 -11888.0279 290.6550 455380.4805 -20.6780 -20.4367 SMD 1769500 -16.5459 -3.94308 -12.2294 0 0 -30.4167 PRESSURE: 1769500 -11415.5 98.341 -507.608 98.341 -12343.8 -130.665 -500.065 -130.259 -13439.3 GPRESSURE: 1769500 569.162 232.811 -402.927 262.153 -164.382 -115.175 -277.487 93.0004 -1610.78 PRESSAVG: 1769500 740.639 81.9069 -115.474 81.9069 453.416 -31.4747 -107.208 -31.3795 -1229.76 GPRESSAVG: 1769500 736.404 87.306 -113.205 82.2156 450.528 -23.8102 -106.271 -46.4054 -1225.05 ENERGY: 1769500 6411.6535 12313.2488 5027.1659 243.6293 -113276.4587 1088.0028 1.4268 0.0000 35230.9858 -52960.3458 308.6720 -88191.3316 -52772.8205 310.1677 -12399.5054 -401.9984 456665.9429 -11.9014 -12.7066 SMD 1769600 -17.34 -4.23462 -12.158 0 0 -55.5857 PRESSURE: 1769600 -11271.5 81.0826 -133.464 81.0826 -11909.3 64.555 -124.232 66.9298 -13550.2 GPRESSURE: 1769600 661.276 98.6621 -93.8351 145.607 347.158 52.1579 54.1666 42.6333 -1584.64 PRESSAVG: 1769600 754.661 180.268 -154.533 180.268 535.492 -8.58267 -145.528 -7.98833 -1295.48 GPRESSAVG: 1769600 757.457 181.865 -149.922 171.684 535.433 -11.4389 -152.178 0.112393 -1294.61 ENERGY: 1769600 6337.6516 12193.7220 5031.9046 231.8884 -113411.9229 1294.9581 2.4626 0.0000 35371.3056 -52948.0300 309.9014 -88319.3356 -52755.8422 309.2906 -12243.6464 -192.0691 455982.7059 -1.7753 -0.5750 SMD 1769700 -17.2971 -4.00066 -12.0868 0 0 -80.6713 PRESSURE: 1769700 -10921.5 369.923 36.2431 369.923 -11422.5 207.557 35.2481 215.175 -12963.6 GPRESSURE: 1769700 1091.62 122.742 -50.5113 198.961 1001.84 133.952 -74.9517 202.23 -929.34 PRESSAVG: 1769700 689.572 104.914 -109.863 104.914 598.785 16.8619 -105.761 22.9644 -1232 GPRESSAVG: 1769700 696.235 97.5842 -108.128 119.828 601.043 16.5138 -101.956 29.0781 -1224.67 ENERGY: 1769700 6382.3800 12278.3862 4920.5404 261.3289 -113530.2611 1385.6357 1.1301 0.0000 35439.0984 -52861.7613 310.4953 -88300.8597 -52673.2197 310.7621 -11769.1838 388.0430 455710.5457 18.7847 24.2033 SMD 1769800 -17.2364 -4.12468 -11.9463 0 0 -129.815 PRESSURE: 1769800 -12018.9 137.568 105.468 137.568 -11658.3 96.2785 110.873 106.849 -12854.1 GPRESSURE: 1769800 521.856 170.659 54.3455 46.8009 749.893 149.012 153.064 42.2585 -1029.34 PRESSAVG: 1769800 656.115 103.933 -39.7929 103.933 682.124 80.5375 -37.8965 90.7772 -1338.53 GPRESSAVG: 1769800 654.061 108.288 -51.2965 99.2734 678.93 82.0394 -24.3005 85.6886 -1344.49 ENERGY: 1769800 6417.2544 12198.5288 5015.2104 247.0114 -113341.9363 1256.1770 1.5194 0.0000 35313.7558 -52892.4792 309.3972 -88206.2349 -52705.6517 309.2557 -12177.0722 80.8022 455576.0018 -0.0974 -3.8320 SMD 1769900 -16.9283 -4.67533 -11.9473 0 0 -129.836 PRESSURE: 1769900 -11470 -241.544 -185.564 -241.544 -11686.8 -82.4109 -175.573 -67.7306 -13177.3 GPRESSURE: 1769900 1056.18 -109.08 81.0909 -13.5375 818.083 37.7485 -89.3726 157.676 -820.368 PRESSAVG: 1769900 593.018 65.3773 28.4408 65.3773 656.263 -21.9659 36.8252 -9.00103 -1249.1 GPRESSAVG: 1769900 603.664 55.0797 32.7422 72.8488 648.223 -14.5344 35.4837 -20.7148 -1250.61 ENERGY: 1769900 6439.0664 12130.5277 4996.0497 237.9736 -113351.9999 1375.4046 1.1170 0.0000 35286.0368 -52885.8241 309.1543 -88171.8609 -52698.8179 309.7985 -12111.3687 351.2981 455278.7440 0.0598 0.4261 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1770000 -16.6433 -4.75647 -12.0839 0 0 -82.6979 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1770000 -11490 -260.659 -175.143 -260.659 -11749.8 -320.66 -165.468 -305.025 -13881.8 GPRESSURE: 1770000 724.507 -129.488 78.3719 21.5529 698.451 -145.157 -39.8632 -281.171 -1486.28 PRESSAVG: 1770000 693.275 -5.70675 -27.9458 -5.70675 543.969 6.29108 -16.2532 24.5657 -1293.71 GPRESSAVG: 1770000 680.651 10.6663 -27.9873 -6.01858 547.084 -4.54433 -35.0045 33.0849 -1295.65 TIMING: 1770000 CPU: 11709.3, 0.0228426/step Wall: 11709.3, 0.0228426/step, 34.8286 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770000 6391.2942 12341.9146 5015.0102 254.7650 -113308.4042 1008.9132 0.9644 0.0000 35288.3053 -53007.2373 309.1742 -88295.5427 -52818.6712 309.6946 -12373.8674 -21.1079 455294.2053 -18.8204 -22.6370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1770000 WRITING COORDINATES TO DCD FILE AT STEP 1770000 WRITING COORDINATES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART VELOCITIES SMD 1770100 -16.5241 -4.62788 -12.1272 0 0 -68.0322 PRESSURE: 1770100 -11701.7 -76.7836 -327.416 -76.7836 -12093.7 -471.403 -322.066 -456.098 -13658 GPRESSURE: 1770100 458.346 208.967 -231.439 6.31406 201.459 -451.057 -39.489 -191.005 -1810.72 PRESSAVG: 1770100 639.816 55.9792 22.4213 55.9792 695.928 -18.2322 31.0853 -4.58601 -1350.82 GPRESSAVG: 1770100 628.596 55.9444 19.8518 42.9815 696.409 -12.9261 46.6431 -3.23008 -1349.21 ENERGY: 1770100 6482.9860 12292.1567 5057.6415 233.9780 -112982.1116 886.9295 0.7460 0.0000 35110.4720 -52917.2019 307.6161 -88027.6739 -52733.7282 309.4529 -12484.4524 -383.6374 454854.9126 -5.0252 -8.0695 SMD 1770200 -17.339 -4.06504 -11.9601 0 0 -126.428 PRESSURE: 1770200 -11738.3 15.2064 62.9119 15.2064 -11253.3 233.379 67.8029 252.941 -13182.1 GPRESSURE: 1770200 537.591 292.144 217.299 183.549 559.969 79.758 -144.838 137.798 -1182.86 PRESSAVG: 1770200 629.343 44.6931 42.7716 44.6931 618.014 2.22621 47.8244 21.8406 -1237.35 GPRESSAVG: 1770200 643.085 36.8758 41.5496 58.404 619.409 -6.2497 40.4485 21.7997 -1241.7 ENERGY: 1770200 6391.4693 12335.8392 4952.8562 244.8026 -113304.2626 1124.9806 1.4701 0.0000 35428.2215 -52824.6230 310.4000 -88252.8445 -52637.4342 310.0663 -12057.8895 -28.4350 454991.3316 3.3369 6.9311 SMD 1770300 -17.2677 -3.7985 -11.7575 0 0 -197.16 PRESSURE: 1770300 -10690.3 -188.209 -240.897 -188.209 -10920.2 116.89 -238.765 144.386 -13142.3 GPRESSURE: 1770300 1243.04 -93.567 -152.931 -94.0855 1081.47 -140.092 -27.8795 -42.3424 -981.973 PRESSAVG: 1770300 641.104 64.3319 18.1671 64.3319 571.113 80.747 21.405 104.946 -1233.34 GPRESSAVG: 1770300 644.707 61.3633 26.8159 55.5316 568.111 86.7154 16.3614 93.3717 -1225.3 ENERGY: 1770300 6443.3346 12106.8196 5041.7412 245.9862 -113374.4687 1264.8317 3.4897 0.0000 35350.1043 -52918.1614 309.7156 -88268.2658 -52730.4897 310.2557 -11584.2728 447.5108 454103.5905 -7.0415 -4.1621 SMD 1770400 -16.8928 -4.31877 -11.9757 0 0 -121.701 PRESSURE: 1770400 -11701.2 5.40337 368.077 5.40337 -10896.8 18.0464 375.898 45.2057 -13068.2 GPRESSURE: 1770400 583.741 119.138 248.664 111.11 794.819 -84.4679 347.668 41.2232 -1325.07 PRESSAVG: 1770400 662.728 155.976 -113.206 155.976 547.965 27.7151 -109.561 53.6154 -1257.33 GPRESSAVG: 1770400 656.415 152.992 -120.782 157.72 553.318 26.9045 -109.883 67.5666 -1259.69 ENERGY: 1770400 6337.9108 12207.0099 5063.0259 252.7340 -113093.1606 1046.0170 2.4470 0.0000 35228.3503 -52955.6657 308.6489 -88184.0160 -52765.9005 309.2181 -11888.7366 17.8310 456033.1770 -15.5460 -16.6521 SMD 1770500 -16.7016 -4.93862 -12.2018 0 0 -43.5051 PRESSURE: 1770500 -12015.6 307.487 246.302 307.487 -11747.5 63.2141 254.789 89.8655 -13873.5 GPRESSURE: 1770500 273.721 231.759 129.075 172.877 356.668 -38.0971 -44.6951 252.922 -1811.01 PRESSAVG: 1770500 666.733 104.645 34.4347 104.645 686.026 4.47559 42.3 32.6409 -1325.39 GPRESSAVG: 1770500 675.847 115.597 46.7207 101.486 690.671 11.2488 37.7866 38.1693 -1324.92 ENERGY: 1770500 6447.7074 12262.1728 5008.3310 240.3232 -113167.2280 1030.3938 3.7400 0.0000 35285.9287 -52888.6311 309.1534 -88174.5598 -52703.0599 309.0445 -12545.5077 -393.5413 456472.6322 9.1219 13.8668 SMD 1770600 -16.8674 -5.23594 -12.3475 0 -0 6.77026 PRESSURE: 1770600 -11640.9 142.593 140.74 142.593 -11872.6 -144.644 155.618 -132.443 -13908.1 GPRESSURE: 1770600 630.159 -49.068 17.2588 111.976 439.627 26.5981 -92.3669 93.4291 -1718.89 PRESSAVG: 1770600 741.446 177.995 30.9577 177.995 695.431 38.5486 41.1361 57.8994 -1368.23 GPRESSAVG: 1770600 735.595 179.728 24.2313 180.212 698.822 36.1892 51.5436 40.9638 -1368.06 ENERGY: 1770600 6432.1280 12325.3577 4992.5130 242.2943 -113368.6884 1181.0307 3.4810 0.0000 35251.4856 -52940.3981 308.8516 -88191.8837 -52752.3044 309.6346 -12473.8912 -216.3692 456512.6667 22.8826 22.1199 SMD 1770700 -16.394 -4.58318 -12.2516 0 0 -26.903 PRESSURE: 1770700 -11736.6 66.8342 85.8162 66.8342 -11877.9 102.673 88.952 109.525 -13553.6 GPRESSURE: 1770700 997.127 54.8166 18.5007 86.4961 696.4 105.468 -41.1633 214.518 -980.839 PRESSAVG: 1770700 716.093 58.3348 77.1429 58.3348 596.841 28.7489 86.2452 37.9361 -1415.73 GPRESSAVG: 1770700 712.03 46.2806 82.5809 55.2897 593.521 26.4057 82.3835 54.1713 -1412.82 ENERGY: 1770700 6389.4189 12197.9505 5011.4584 259.1299 -113770.8979 1422.6488 2.8272 0.0000 35516.0169 -52971.4473 311.1693 -88487.4642 -52782.9527 310.7249 -12389.3476 237.5628 455599.2055 -34.2648 -35.7547 SMD 1770800 -16.2733 -4.05901 -11.707 0 0 -216.444 PRESSURE: 1770800 -11353.4 371.383 97.2008 371.383 -12597.9 110.03 104.162 117.842 -13881.8 GPRESSURE: 1770800 894.907 204.029 13.2115 167.25 225.032 180.596 16.5101 146.017 -1540.32 PRESSAVG: 1770800 803.33 96.4949 -3.16456 96.4949 508.69 -51.4603 4.66611 -44.1937 -1351.44 GPRESSAVG: 1770800 800.045 98.2789 -7.47044 93.6173 508.152 -46.3169 3.99722 -47.1282 -1352.43 ENERGY: 1770800 6454.6022 12206.5294 5015.8794 255.5754 -113707.4202 1474.6852 2.4165 0.0000 35162.8331 -53134.8990 308.0749 -88297.7321 -52946.0836 309.4836 -12611.0123 -140.1260 456006.5146 -13.1403 -14.7450 SMD 1770900 -16.4377 -4.01249 -11.6326 0 0 -242.619 PRESSURE: 1770900 -11390.3 60.9469 -108.019 60.9469 -11458 -51.1421 -94.8699 -38.7595 -13393 GPRESSURE: 1770900 831.243 -14.7892 85.6836 -88.6055 799.847 164.69 -21.2948 82.4078 -1310.86 PRESSAVG: 1770900 676.928 155.611 5.43438 155.611 552.389 -27.0216 15.1557 -18.2389 -1172.58 GPRESSAVG: 1770900 675.494 162.732 1.25784 160.331 546.285 -40.9452 16.0334 -23.2739 -1185.57 ENERGY: 1770900 6314.0047 12286.1050 5007.5023 250.2560 -113508.4699 1480.2114 2.4989 0.0000 35070.8996 -53096.9920 307.2694 -88167.8916 -52907.2737 308.3653 -12080.4041 106.7439 456715.7537 18.9119 12.0683 SMD 1771000 -16.7655 -3.51566 -11.8856 0 0 -155.089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1771000 -11535.5 413.956 -372.363 413.956 -11470.2 -42.03 -366.978 -23.0247 -13252.9 GPRESSURE: 1771000 719.057 274.114 -75.1074 257.583 782.317 140.624 -176.729 204.969 -1135.59 PRESSAVG: 1771000 599.37 149.274 112.941 149.274 671.142 124.464 123.009 136.564 -1274.83 GPRESSAVG: 1771000 598.979 139.475 118.482 149.243 675.513 124.606 115.477 133.548 -1266.83 TIMING: 1771000 CPU: 11732.2, 0.0228679/step Wall: 11732.2, 0.0228679/step, 34.8609 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1771000 6474.5357 12264.3172 4973.7809 237.7452 -113465.9484 1253.4161 3.1285 0.0000 35203.0506 -53055.9742 308.4272 -88259.0248 -52869.1350 309.0634 -12086.2274 121.9268 456198.8750 -1.4385 2.5541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1771000 WRITING COORDINATES TO DCD FILE AT STEP 1771000 WRITING COORDINATES TO RESTART FILE AT STEP 1771000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1771000 FINISHED WRITING RESTART VELOCITIES SMD 1771100 -17.2908 -3.36485 -12.0623 0 0 -94.0315 PRESSURE: 1771100 -11580.2 260.446 -415.085 260.446 -11305.7 -59.2655 -420.583 -41.8278 -13646.9 GPRESSURE: 1771100 323.627 44.8012 -332.226 144.19 754.22 25.9039 -224.113 22.2559 -1665 PRESSAVG: 1771100 696.726 151.994 -66.3614 151.994 694.676 115.33 -67.7294 132.004 -1430.94 GPRESSAVG: 1771100 698.455 155.744 -65.3456 155.138 690.761 116.607 -59.289 137.25 -1428.45 ENERGY: 1771100 6473.9857 12064.9296 4931.3533 242.6206 -113305.5943 1272.9229 2.7017 0.0000 35236.2383 -53080.8423 308.7180 -88317.0805 -52894.4365 309.1034 -12177.6178 -195.7187 456705.4817 -13.1786 -13.0780 SMD 1771200 -17.4823 -3.76618 -12.0407 0 0 -101.878 PRESSURE: 1771200 -11482.5 833.823 -327.618 833.823 -11553.2 164.78 -326.231 192.834 -13437.4 GPRESSURE: 1771200 339.836 535.114 -253.327 638.074 476.27 215.895 -203.61 150.555 -1622.39 PRESSAVG: 1771200 762.655 194.153 -36.7693 194.153 704.206 61.3444 -38.1702 85.6584 -1323.42 GPRESSAVG: 1771200 770.842 193.178 -41.5097 193.04 705.731 66.3998 -37.7485 72.5105 -1323.17 ENERGY: 1771200 6439.1617 12272.1164 4967.8007 240.7871 -113194.7509 1097.9267 4.1329 0.0000 35153.7735 -53019.0518 307.9955 -88172.8253 -52837.1295 309.3568 -12157.6943 -268.7603 457112.0615 47.8138 51.1354 LDB: ============= START OF LOAD BALANCING ============== 11744.4 LDB: ============== END OF LOAD BALANCING =============== 11744.4 SMD 1771300 -17.2995 -3.73623 -12.6561 0 -0 111.54 PRESSURE: 1771300 -11608.3 140.251 -58.8706 140.251 -11787.2 337.053 -60.6475 358.154 -13118.1 GPRESSURE: 1771300 473.198 -16.0439 -186.052 -11.4812 526.756 235.972 -50.9455 240.969 -1037.41 PRESSAVG: 1771300 758.522 241.302 23.3471 241.302 581.385 26.492 24.0758 51.8449 -1326.55 GPRESSAVG: 1771300 770.458 244.232 27.7869 239.387 587.233 11.5946 24.4634 65.2399 -1329.49 ENERGY: 1771300 6418.8301 12237.1079 4973.1673 231.3693 -113594.6012 1351.9200 3.6690 0.0000 35347.9695 -53030.5680 309.6969 -88378.5375 -52832.6016 309.8623 -12171.1767 -12.4866 456153.1103 4.4531 9.3991 LDB: ============= START OF LOAD BALANCING ============== 11746.7 LDB: TIME 11746.7 LOAD: AVG 1.49915 MAX 1.53746 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21815 LDB: TIME 11746.7 LOAD: AVG 1.49915 MAX 1.53746 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21815 LDB: ============== END OF LOAD BALANCING =============== 11746.7 SMD 1771400 -16.8274 -3.79142 -12.5663 0 -0 80.0187 PRESSURE: 1771400 -11095 263.24 -22.2508 263.24 -11189.5 279.867 -20.9264 285.246 -12848.8 GPRESSURE: 1771400 1054.38 220.822 -146.819 143.051 1099.62 199.544 -57.2506 110.989 -807.742 PRESSAVG: 1771400 654.019 67.2664 76.6056 67.2664 690.603 102.041 76.0544 113.96 -1347.63 GPRESSAVG: 1771400 646.626 73.1321 65.9898 67.562 687.044 112.589 72.4894 103.02 -1340.97 ENERGY: 1771400 6386.5971 12290.7966 5006.8141 239.5653 -113602.8201 1302.7771 2.5741 0.0000 35361.9412 -53011.7547 309.8193 -88373.6958 -52820.2939 309.8270 -11711.1118 448.7553 455683.6143 -1.0024 -2.4320 SMD 1771500 -16.4453 -3.93611 -12.6979 0 -0 125.389 PRESSURE: 1771500 -11859.3 104.6 -163.167 104.6 -11828.5 527.044 -158.756 528.809 -13058.1 GPRESSURE: 1771500 688.066 -10.2259 -105.379 -74.3313 751.551 428.61 53.751 245.876 -976.193 PRESSAVG: 1771500 718.918 180.579 59.696 180.579 556.101 67.2255 62.972 72.5716 -1256.76 GPRESSAVG: 1771500 712.139 182.473 72.2446 176.468 555.332 72.7585 64.3888 76.9808 -1256.49 ENERGY: 1771500 6438.4794 12200.3549 5020.1100 231.7814 -113372.5478 1305.3804 1.4018 0.0000 35153.0267 -53022.0133 307.9890 -88175.0400 -52836.6720 309.1355 -12248.6045 154.4751 456339.5146 6.0874 3.6608 SMD 1771600 -16.9687 -4.43762 -12.0531 0 0 -98.9883 PRESSURE: 1771600 -12109.9 186.592 -216.389 186.592 -11600.6 66.527 -210.462 73.6306 -13640.2 GPRESSURE: 1771600 554.717 203.974 -29.0804 161.884 732.039 133.002 -102.242 17.9206 -1525.02 PRESSAVG: 1771600 667.55 214.948 5.0211 214.948 573.439 189.734 12.0652 190.395 -1253.15 GPRESSAVG: 1771600 668.68 209.078 -0.087776 209.017 573.846 173.359 14.6782 202.362 -1259.05 ENERGY: 1771600 6398.6591 12133.4757 5003.0061 266.0114 -113383.8655 1100.7424 2.4155 0.0000 35444.7354 -53034.8199 310.5447 -88479.5552 -52839.9079 308.9695 -12450.2189 -79.4207 456218.4617 -4.0527 -5.5071 SMD 1771700 -16.5995 -4.51184 -12.5228 0 -0 63.8671 PRESSURE: 1771700 -11809.7 3.16527 -170.365 3.16527 -11599.7 254.429 -173.043 276.594 -13194.2 GPRESSURE: 1771700 632.37 -63.5661 -34.5557 -16.8828 489.493 257.58 -90.4006 397.969 -1243.48 PRESSAVG: 1771700 631.929 161.994 -6.17589 161.994 588.078 34.7405 -4.45208 51.8825 -1242.38 GPRESSAVG: 1771700 628.392 158.084 -9.69099 171.254 579.115 47.7541 -4.96355 48.098 -1241.35 ENERGY: 1771700 6444.1032 12114.0578 5033.1255 256.6851 -113424.3959 1330.6866 2.7878 0.0000 35245.3389 -52997.6110 308.7977 -88242.9499 -52808.9631 309.5465 -12201.1833 -40.5400 456261.7078 -7.4585 -11.2802 SMD 1771800 -16.9027 -4.36332 -12.2305 0 0 -38.0509 PRESSURE: 1771800 -12072.4 -31.848 250.817 -31.848 -11712.6 -40.5199 254.671 -12.5524 -13295.7 GPRESSURE: 1771800 371.876 -150.767 239.119 -125.328 549.925 75.1671 349.373 73.4761 -1248.31 PRESSAVG: 1771800 757.637 19.9099 53.6136 19.9099 640.226 68.7613 53.254 91.8185 -1319.97 GPRESSAVG: 1771800 759.073 29.7184 52.6942 13.9868 650.402 71.3151 46.8124 79.6673 -1321.03 ENERGY: 1771800 6488.6541 12218.7656 5028.1113 225.8673 -113604.8789 1427.9388 4.0673 0.0000 35179.4538 -53032.0207 308.2205 -88211.4745 -52852.7549 310.2236 -12360.2196 -108.8359 455573.6751 25.9640 29.4815 SMD 1771900 -17.2182 -4.08967 -12.1897 0 0 -52.5661 PRESSURE: 1771900 -11041.6 310.224 66.557 310.224 -11120.4 175.411 70.0191 204.212 -12971.7 GPRESSURE: 1771900 1087.8 202.25 185.7 26.8878 891.261 197.466 58.2607 208.084 -817.928 PRESSAVG: 1771900 690.506 176.293 76.6603 176.293 677.809 6.19055 79.8226 33.5657 -1356.21 GPRESSAVG: 1771900 685.09 158.961 68.7882 184.939 679.83 2.54905 83.1855 37.8665 -1353.27 ENERGY: 1771900 6370.2417 12090.7207 5012.8289 243.4055 -113574.8608 1376.6678 3.3514 0.0000 35455.5845 -53022.0603 310.6398 -88477.6447 -52826.1660 309.0461 -11711.2575 387.0445 454794.6327 4.0337 3.8848 SMD 1772000 -16.731 -3.59938 -12.3643 0 -0 7.73539 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1772000 -12032.9 -108.28 261.925 -108.28 -11951.1 -142.551 260.834 -124.349 -13792.9 GPRESSURE: 1772000 167.005 -137.559 117.462 -174.821 331.755 -76.154 254.616 -0.38877 -1638.4 PRESSAVG: 1772000 716.575 95.539 52.661 95.539 675.045 -38.4685 51.4957 -12.9171 -1334.61 GPRESSAVG: 1772000 720.463 100.732 57.2659 95.0187 675.433 -43.2689 52.7142 -6.30186 -1332.68 TIMING: 1772000 CPU: 11755.1, 0.0228834/step Wall: 11755.1, 0.0228834/step, 34.8782 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1772000 6470.5721 12067.5474 4968.2553 224.9438 -113367.6663 1192.3258 1.8913 0.0000 35410.8027 -53031.3280 310.2474 -88442.1306 -52830.2838 310.0484 -12592.3040 -379.8792 455757.6002 19.0021 21.0708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1772000 WRITING COORDINATES TO DCD FILE AT STEP 1772000 WRITING COORDINATES TO RESTART FILE AT STEP 1772000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1772000 FINISHED WRITING RESTART VELOCITIES SMD 1772100 -16.5936 -3.15643 -12.6777 0 -0 116.265 PRESSURE: 1772100 -11558.9 99.1347 246.174 99.1347 -11833.1 257.754 247.949 265.441 -14019.9 GPRESSURE: 1772100 516.49 152.048 221.633 129.637 399.259 80.1485 244.955 163.411 -1744.56 PRESSAVG: 1772100 766.19 151.908 51.1754 151.908 707.329 44.3044 53.1938 60.3594 -1417.11 GPRESSAVG: 1772100 771.376 147.472 54.4057 148.358 701.031 49.3052 43.6092 63.5841 -1415.64 ENERGY: 1772100 6430.2657 12165.5149 5006.8790 233.8394 -113371.3763 1297.7773 1.0386 0.0000 35242.0706 -52993.9907 308.7691 -88236.0614 -52802.2289 309.5692 -12470.6232 -276.2717 455953.4447 18.8027 18.9213 SMD 1772200 -16.6942 -3.35662 -12.4265 0 -0 28.6615 PRESSURE: 1772200 -11003.8 49.9616 0.0839184 49.9616 -11196.8 68.7572 7.20235 68.651 -13204.1 GPRESSURE: 1772200 998.309 123.295 81.711 130.099 1034.78 30.118 14.4425 21.3381 -981.153 PRESSAVG: 1772200 730.523 111.526 85.3754 111.526 613.593 73.0073 88.8415 77.516 -1354.54 GPRESSAVG: 1772200 729.013 116.506 86.1188 119.23 610.634 72.7736 90.3254 72.0399 -1356.99 ENERGY: 1772200 6326.4157 12308.8344 5001.5534 263.1859 -113496.7078 1286.1967 1.5253 0.0000 35287.5374 -53021.4591 309.1675 -88308.9965 -52829.7465 309.4820 -11801.5790 350.6463 455145.3998 -3.4736 -5.7818 SMD 1772300 -16.8305 -3.71873 -12.1882 0 0 -54.4792 PRESSURE: 1772300 -11489.3 -88.7318 32.0253 -88.7318 -11038.9 -275.251 40.4754 -266.731 -13414.8 GPRESSURE: 1772300 882.665 -25.7951 85.3537 3.18718 1142.8 -157.276 219.278 -191.912 -1172.8 PRESSAVG: 1772300 638.073 71.3005 107.867 71.3005 618.69 45.9855 115.004 48.8387 -1398.1 GPRESSAVG: 1772300 637.022 87.6741 117.051 60.4876 631.611 45.0067 118.311 48.3056 -1398.92 ENERGY: 1772300 6499.1616 12108.9800 5020.1899 238.6828 -113566.1684 1568.7650 1.3564 0.0000 35205.4366 -52923.5960 308.4481 -88129.0326 -52739.3190 309.5321 -11980.9893 284.2239 455097.6733 -47.1132 -43.4287 SMD 1772400 -16.8743 -3.86041 -12.0651 0 0 -97.5972 PRESSURE: 1772400 -11384.2 164.478 27.6399 164.478 -11870.3 -82.7035 27.9123 -80.4001 -13299.3 GPRESSURE: 1772400 917.271 231.819 226.639 160.179 566.163 -121.735 -104.361 14.8217 -1020.03 PRESSAVG: 1772400 585.823 97.6353 83.1621 97.6353 702.185 16.6503 90.9892 22.1483 -1259.75 GPRESSAVG: 1772400 587.067 77.3243 77.9189 98.4523 694.543 23.4677 88.1617 13.6065 -1255.12 ENERGY: 1772400 6492.4895 12113.6242 4980.7561 237.1290 -113585.6639 1423.2006 2.7467 0.0000 35420.7901 -52914.9277 310.3349 -88335.7178 -52728.2785 309.5241 -12184.5697 154.4695 456014.0094 9.4205 8.8298 SMD 1772500 -16.863 -4.06231 -12.0231 0 0 -112.535 PRESSURE: 1772500 -11710.5 562.174 -39.1235 562.174 -11792 -46.6384 -35.0694 -38.7704 -13843.6 GPRESSURE: 1772500 590.021 221.85 -107.002 256.767 599.974 -55.7327 -81.2119 -77.1592 -1558 PRESSAVG: 1772500 672.289 89.531 171.038 89.531 728.766 -25.9541 170.277 -22.6378 -1342.01 GPRESSAVG: 1772500 674.15 94.4123 167.326 90.5122 723.727 -40.4016 177.353 -13.988 -1346.76 ENERGY: 1772500 6414.4858 12236.8307 4991.7751 238.4374 -113273.3895 1290.0566 4.2304 0.0000 35197.1956 -52900.3779 308.3759 -88097.5734 -52719.1516 310.1668 -12448.6959 -122.6679 456256.5457 19.6831 17.0399 SMD 1772600 -16.5767 -4.23083 -12.2828 0 0 -22.6413 PRESSURE: 1772600 -11401.1 40.4451 305.432 40.4451 -11325.4 390.427 311.976 390.973 -12976.3 GPRESSURE: 1772600 1007.18 27.8187 116.77 53.2701 971.101 79.6846 95.1054 28.4205 -600.436 PRESSAVG: 1772600 622.747 138.35 87.7304 138.35 741.602 71.0784 92.2512 72.5603 -1323.57 GPRESSAVG: 1772600 621.46 140.813 87.8378 134.788 743.419 88.2851 92.72 64.1105 -1324.68 ENERGY: 1772600 6558.5776 12085.4892 4957.7702 232.1805 -113523.4175 1522.9192 4.6610 0.0000 35373.2189 -52788.6010 309.9181 -88161.8199 -52614.2907 309.4973 -11900.9172 459.2832 455076.7404 13.5935 13.4010 SMD 1772700 -16.9685 -4.47179 -12.1593 0 0 -65.8998 PRESSURE: 1772700 -11506.1 352.813 633.297 352.813 -11653.4 221.11 638.968 215.641 -13640.4 GPRESSURE: 1772700 545.657 129.928 569.919 22.0408 640.926 76.5932 520.626 124.942 -1652.98 PRESSAVG: 1772700 747.655 94.4474 96.7739 94.4474 696.775 -13.9765 101.904 -13.7347 -1354.67 GPRESSAVG: 1772700 738.822 100.117 95.486 101.514 692.017 -24.6225 98.3955 0.234658 -1354.56 ENERGY: 1772700 6444.8224 12045.8019 5030.4567 250.4436 -113111.9218 1061.9828 3.2854 0.0000 35384.9545 -52890.1744 310.0210 -88275.1289 -52699.7688 309.5817 -12266.6619 -155.4645 456639.7746 29.9186 25.4276 SMD 1772800 -17.285 -4.4786 -12.3986 0 -0 16.8717 PRESSURE: 1772800 -11088.9 481.368 363.497 481.368 -10941.2 291.047 361.985 284.127 -13164.7 GPRESSURE: 1772800 1051.15 214.693 110.079 259.212 1000.31 141.336 329.069 122.689 -1227.72 PRESSAVG: 1772800 614.099 81.872 65.4003 81.872 690.597 115.628 67.7157 107.864 -1378.12 GPRESSAVG: 1772800 620.122 70.9126 74.9704 85.0016 695.361 129.542 68.8074 99.4715 -1385.55 ENERGY: 1772800 6424.7452 12086.4966 5045.6098 232.2262 -113240.9553 1302.0830 2.5379 0.0000 35310.7503 -52836.5064 309.3708 -88147.2567 -52645.4432 308.5772 -11731.6223 274.5797 455800.8234 -24.4756 -23.3564 SMD 1772900 -16.8837 -4.8807 -12.4646 0 -0 39.4581 PRESSURE: 1772900 -11351.2 226.93 422.472 226.93 -11525 138.661 427.91 128.021 -13450.7 GPRESSURE: 1772900 618.629 108.057 339.78 217.189 281.728 224.709 281.908 172.076 -1396.3 PRESSAVG: 1772900 678.997 126.92 59.5565 126.92 716.446 70.1432 61.5142 60.6672 -1357.14 GPRESSAVG: 1772900 687.395 126.423 57.6196 119.181 719.138 66.8369 63.7229 60.3631 -1352.58 ENERGY: 1772900 6444.1433 12222.5808 5007.9375 235.4372 -113122.9835 1171.8139 2.4886 0.0000 35138.9561 -52899.6260 307.8657 -88038.5821 -52707.7525 309.9031 -12108.9720 -165.3128 456697.2866 12.7676 17.9837 SMD 1773000 -16.4224 -4.55817 -12.2164 0 0 -47.122 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1773000 -11244.3 371.273 -118.554 371.273 -11605.3 -528.224 -110.539 -544.461 -13533.4 GPRESSURE: 1773000 587.181 402.181 124.228 450.987 372.078 -263.075 -25.6572 -335.079 -1640.95 PRESSAVG: 1773000 674.651 102.493 89.4578 102.493 634.643 -4.20624 95.0984 -18.5648 -1400.75 GPRESSAVG: 1773000 674.211 109.985 78.6997 108.374 634.653 -7.49742 94.363 -18.5278 -1393.88 TIMING: 1773000 CPU: 11777.9, 0.0228551/step Wall: 11777.9, 0.0228551/step, 34.8287 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1773000 6360.5756 12203.0891 4968.9554 243.6169 -112895.0054 1006.5130 3.9506 0.0000 35184.7541 -52923.5507 308.2669 -88108.3047 -52731.0530 308.5620 -12127.6840 -227.2316 456864.4457 -30.4846 -28.3380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1773000 WRITING COORDINATES TO DCD FILE AT STEP 1773000 WRITING COORDINATES TO RESTART FILE AT STEP 1773000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1773000 FINISHED WRITING RESTART VELOCITIES SMD 1773100 -16.9096 -4.11239 -12.1322 0 0 -76.7201 PRESSURE: 1773100 -11798.7 463.869 67.8811 463.869 -11954.7 93.9957 75.819 84.3809 -13822.1 GPRESSURE: 1773100 608.67 359.341 -27.6673 307.54 409.306 91.0028 -19.1359 112.099 -1445.74 PRESSAVG: 1773100 678.575 205.184 53.3715 205.184 760.737 47.4254 59.2643 33.065 -1326.83 GPRESSAVG: 1773100 681.663 202.724 65.7084 202.155 759.006 44.1971 53.635 43.3094 -1327.66 ENERGY: 1773100 6447.0637 12147.8844 4966.6135 238.6970 -113056.6721 1066.0949 3.3948 0.0000 35266.0432 -52920.8807 308.9791 -88186.9239 -52737.5912 309.1896 -12525.1980 -142.5886 456805.9278 37.4928 37.6686 SMD 1773200 -17.3133 -3.36955 -12.2201 0 0 -46.4991 PRESSURE: 1773200 -11528.7 59.6837 323.974 59.6837 -12123.6 51.2826 333.63 40.0869 -13768.6 GPRESSURE: 1773200 717.173 -16.75 195.441 64.3668 597.06 146.559 372.384 -1.53535 -1311.92 PRESSAVG: 1773200 608.1 154.294 156.795 154.294 766.285 109.877 165.312 97.4232 -1319.38 GPRESSAVG: 1773200 601.987 151.978 152.336 159.471 770.716 120.657 175.037 85.9032 -1315.3 ENERGY: 1773200 6455.9337 12282.1216 4980.4759 242.9214 -113302.3732 1290.7845 3.1862 0.0000 35176.3713 -52870.5786 308.1935 -88046.9499 -52695.2448 309.5745 -12473.6527 0.7696 456944.3633 18.3350 19.1330 SMD 1773300 -17.3958 -3.76848 -12.5095 0 -0 53.6643 PRESSURE: 1773300 -11399.9 97.0329 41.9235 97.0329 -11559.8 279.495 45.4509 260.371 -13153 GPRESSURE: 1773300 802.993 -45.4433 86.823 46.548 1100.2 367.975 -121.009 254.016 -786.248 PRESSAVG: 1773300 674.269 159.838 72.3716 159.838 691.983 120.703 80.0422 106.302 -1392 GPRESSAVG: 1773300 670.025 162.151 67.1607 154.416 692.395 115.522 81.421 108.691 -1399.31 ENERGY: 1773300 6475.5776 12167.1995 5015.9488 249.4551 -113245.0194 1244.4322 4.5635 0.0000 35191.8096 -52896.0331 308.3287 -88087.8427 -52718.5255 309.7630 -12037.5553 372.3160 456066.5384 -8.5818 -12.2959 SMD 1773400 -17.1908 -3.77208 -12.5826 0 -0 78.7094 PRESSURE: 1773400 -11331.2 41.3663 234.33 41.3663 -11773 194.151 236.591 184.442 -13014.7 GPRESSURE: 1773400 804.96 49.7088 297.508 -20.019 676.803 96.1686 214.048 171.694 -894.771 PRESSAVG: 1773400 666.82 103.299 82.8576 103.299 548.975 173.273 86.5687 156.89 -1207.58 GPRESSAVG: 1773400 659.948 99.9664 91.1824 96.7055 545.918 166.635 79.0301 150.325 -1210.03 ENERGY: 1773400 6420.5576 12337.1666 4974.2717 266.1612 -112913.2150 934.9705 3.9803 0.0000 35104.7231 -52871.3839 307.5658 -87976.1071 -52688.7197 308.7106 -12039.6103 195.6640 456466.8302 2.7387 -1.3892 SMD 1773500 -16.9678 -4.02382 -12.4052 0 -0 16.7617 PRESSURE: 1773500 -11824.5 54.274 68.1341 54.274 -11455.4 318.794 67.9479 310.824 -13123.5 GPRESSURE: 1773500 369.001 176.207 -151.88 -18.3715 535.359 278.284 46.4964 151.962 -1184.22 PRESSAVG: 1773500 611.633 23.3907 27.5211 23.3907 662.882 91.8102 29.1874 83.4426 -1195.35 GPRESSAVG: 1773500 622.108 21.9989 27.4061 36.7945 653.584 93.6432 37.735 99.6494 -1194.58 ENERGY: 1773500 6360.0725 12221.8782 5019.4485 256.9421 -112858.9653 930.1978 4.8590 0.0000 35083.1583 -52982.4089 307.3768 -88065.5672 -52797.5551 308.5860 -12134.4607 -93.2867 457193.5851 26.3877 27.0381 SMD 1773600 -17.1113 -4.11209 -12.2385 0 0 -41.5156 PRESSURE: 1773600 -10759.7 174.479 55.3071 174.479 -12180.2 101.696 59.4866 100.415 -12901.8 GPRESSURE: 1773600 989.543 -63.4127 39.8822 189.121 244.471 -4.25973 -51.8386 35.8449 -1080.14 PRESSAVG: 1773600 773.939 76.0909 43.2938 76.0909 518.997 72.6969 43.2781 70.1322 -1296.1 GPRESSAVG: 1773600 765.34 75.8386 41.3415 71.5823 524.538 81.1568 34.7756 58.6122 -1295.97 ENERGY: 1773600 6361.1471 12202.3196 5031.4236 281.9789 -113233.5067 1080.6795 4.0059 0.0000 35237.9268 -53034.0253 308.7328 -88271.9522 -52853.7283 308.1473 -11947.2379 51.2906 455570.9159 -1.0544 -2.0311 SMD 1773700 -16.7851 -4.19544 -12.3068 0 0 -18.147 PRESSURE: 1773700 -11222.5 -50.9187 22.3617 -50.9187 -11633.7 479.157 26.7822 470.688 -12953.7 GPRESSURE: 1773700 788.999 -93.4622 81.5161 -138.089 520.09 263.259 207.773 414.364 -1078.46 PRESSAVG: 1773700 698.511 46.5358 80.0972 46.5358 455.097 61.9627 84.0428 60.5629 -1211.69 GPRESSAVG: 1773700 699.589 48.7832 70.5742 49.1188 455.879 47.4728 88.1901 68.1431 -1210.83 ENERGY: 1773700 6386.3395 12243.2838 5002.1499 242.6474 -113226.5349 1083.4164 4.8479 0.0000 35222.7748 -53041.0752 308.6000 -88263.8500 -52854.9905 308.1998 -11936.6169 76.8771 455346.4334 -19.3606 -18.4553 SMD 1773800 -16.7666 -4.07161 -12.169 0 0 -66.354 PRESSURE: 1773800 -10941.3 351.302 -55.3358 351.302 -11715.9 67.487 -51.0454 57.0447 -13629.7 GPRESSURE: 1773800 683.218 210.891 -25.5776 320.432 337.618 98.6553 94.2557 45.0695 -1398.52 PRESSAVG: 1773800 758.903 25.6202 6.05784 25.6202 479.205 121.962 10.3875 112.796 -1235.34 GPRESSAVG: 1773800 762.629 28.5349 19.6063 20.2221 482.599 131.13 9.62155 104.077 -1232.08 ENERGY: 1773800 6419.0368 12340.4539 4925.6862 244.3777 -113048.5866 918.6469 3.4241 0.0000 35023.4886 -53173.4723 306.8540 -88196.9609 -52991.4047 308.8232 -12095.6384 -125.8947 456235.2070 0.9222 4.3825 SMD 1773900 -16.9584 -3.58983 -12.4458 0 -0 29.4652 PRESSURE: 1773900 -11267.9 81.8809 102.972 81.8809 -11793.4 59.3174 103.392 47.8809 -13375.8 GPRESSURE: 1773900 772.65 204.634 -80.0423 118.87 250.197 40.6468 -98.2077 -62.4401 -1421.71 PRESSAVG: 1773900 752.698 66.8186 55.5517 66.8186 609.905 51.7261 58.0382 40.3504 -1377.07 GPRESSAVG: 1773900 756.771 75.4642 52.4587 71.8938 605.6 54.5286 48.3598 49.4691 -1374.1 ENERGY: 1773900 6341.0163 12196.8049 4974.9329 267.3344 -113443.3315 1240.6045 1.8276 0.0000 35167.3294 -53253.4814 308.1143 -88420.8108 -53059.5195 308.4326 -12145.6922 -132.9556 456654.6957 -4.8233 -3.9097 SMD 1774000 -16.9462 -3.30011 -12.5052 0 -0 49.7489 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1774000 -11664.3 237.987 184.421 237.987 -11673.8 3.45675 182.44 -11.4583 -14155.7 GPRESSURE: 1774000 688.996 284.559 115.069 104.779 446.311 -144.96 -5.50332 -136.545 -1540.96 PRESSAVG: 1774000 791.798 116.385 -20.4792 116.385 550.326 46.781 -21.6425 34.5834 -1288.25 GPRESSAVG: 1774000 791.646 116.903 -19.5928 109.345 554.249 44.2626 -24.0913 35.4837 -1288.94 TIMING: 1774000 CPU: 11800.8, 0.0228653/step Wall: 11800.8, 0.0228653/step, 34.8378 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1774000 6445.6487 12109.7174 5007.9374 241.4490 -113365.6560 1200.1859 1.4024 0.0000 35251.7706 -53107.5446 308.8541 -88359.3152 -52922.8559 309.3498 -12497.9444 -135.2173 456402.3873 17.9597 18.9851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1774000 WRITING COORDINATES TO DCD FILE AT STEP 1774000 WRITING COORDINATES TO RESTART FILE AT STEP 1774000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1774000 FINISHED WRITING RESTART VELOCITIES SMD 1774100 -17.1648 -3.35574 -12.2218 0 0 -49.0607 PRESSURE: 1774100 -11592.4 12.4992 193.83 12.4992 -10707.4 304.545 197.984 291.47 -12998.2 GPRESSURE: 1774100 1130.02 43.8151 -30.1238 52.5532 1368.7 274.349 -98.2837 395.751 -800.941 PRESSAVG: 1774100 667.44 11.629 39.5371 11.629 613.16 114.068 40.6053 99.5455 -1334.77 GPRESSAVG: 1774100 669.483 -3.26402 41.0822 23.8471 614.903 116.06 46.3663 86.1938 -1338.26 ENERGY: 1774100 6329.4603 12246.6907 5015.4425 241.8839 -113495.9916 1425.2175 2.3001 0.0000 35109.8316 -53125.1650 307.6105 -88234.9966 -52947.0143 309.4728 -11765.9955 565.9266 455652.8138 -18.0552 -17.9578 SMD 1774200 -16.9547 -3.27955 -12.3724 0 -0 2.90538 PRESSURE: 1774200 -12509.5 -280.095 -227.916 -280.095 -11464.8 383.584 -224.963 370.788 -13456.1 GPRESSURE: 1774200 120.726 94.8031 -279.969 23.2868 814.596 378.084 -152.834 309.342 -1283.84 PRESSAVG: 1774200 585.631 -4.68059 98.0663 -4.68059 685.395 173.274 102.621 158.259 -1280.89 GPRESSAVG: 1774200 580.207 3.17597 94.7027 -16.0753 687.648 175.754 106.442 155.156 -1279.41 ENERGY: 1774200 6455.4276 12129.7531 5005.0723 261.3529 -113627.1768 1240.0404 2.5020 0.0000 35450.0664 -53082.9620 310.5914 -88533.0285 -52900.7313 309.8484 -12476.7845 -116.1743 455238.7496 -3.2864 -3.8503 SMD 1774300 -17.1223 -3.68615 -12.584 0 -0 76.0796 PRESSURE: 1774300 -12117.3 -143.922 -471.911 -143.922 -11660.6 306.233 -470.558 293.341 -13612.4 GPRESSURE: 1774300 340.561 100.463 -448.966 172.395 501.554 305.247 -158.968 76.1643 -1203.43 PRESSAVG: 1774300 597.937 35.5013 97.151 35.5013 697.286 110.538 98.5138 99.5182 -1243.26 GPRESSAVG: 1774300 593.832 28.7787 91.8501 53.2731 689.986 107.861 94.3646 112.474 -1246.31 ENERGY: 1774300 6466.3538 12174.5034 4988.6529 233.3895 -113346.8500 1252.2566 2.6830 0.0000 35121.3427 -53107.6681 307.7114 -88229.0109 -52929.2133 309.4910 -12463.4450 -120.4369 456427.5555 17.3229 12.5009 SMD 1774400 -17.7523 -3.82462 -12.3074 0 0 -20.347 PRESSURE: 1774400 -11091 1.49229 -127.288 1.49229 -11205.7 -105.848 -122.005 -116.484 -13665.9 GPRESSURE: 1774400 880.231 53.9178 7.30282 32.2099 771.589 -81.6348 44.5849 -69.2231 -1283.4 PRESSAVG: 1774400 552.931 28.3466 -44.0911 28.3466 778.183 130.048 -42.3356 116.929 -1305.98 GPRESSAVG: 1774400 556.239 37.087 -46.3647 8.48058 770.354 128.546 -31.226 108.58 -1302.92 ENERGY: 1774400 6309.7186 12299.5126 4998.9873 244.3826 -113377.9872 1321.5404 2.5385 0.0000 35097.1586 -53104.1485 307.4995 -88201.3070 -52922.2294 308.8058 -11987.5632 122.8070 456375.6124 8.3790 7.8919 SMD 1774500 -17.4698 -3.85454 -12.544 0 -0 61.4992 PRESSURE: 1774500 -11205.5 -108.605 29.8104 -108.605 -11401.3 103.914 34.8931 90.5117 -12976.3 GPRESSURE: 1774500 623.709 175.65 -117.402 156.918 550.852 203.622 181.55 231.002 -1182.33 PRESSAVG: 1774500 556.512 47.5033 5.49444 47.5033 660.206 32.6498 12.9863 19.2723 -1266.62 GPRESSAVG: 1774500 550.522 42.2299 6.93603 44.522 674.631 38.8642 2.71887 19.4902 -1275.29 ENERGY: 1774500 6256.0317 12354.1681 5028.0496 227.3270 -113523.2710 1369.3315 1.9305 0.0000 35217.3539 -53069.0787 308.5526 -88286.4326 -52882.5737 308.7099 -11861.0464 -2.5911 456008.7470 -16.6342 -16.7132 SMD 1774600 -16.7396 -3.73813 -12.2807 0 0 -30.3327 PRESSURE: 1774600 -11880.6 -80.0103 249.765 -80.0103 -10801.2 -65.6334 249.715 -82.2492 -13140.8 GPRESSURE: 1774600 609.867 175.781 54.4414 66.6907 976.392 26.088 4.84019 202.843 -1153.54 PRESSAVG: 1774600 523.642 93.4859 20.0948 93.4859 680.468 140.212 20.3343 126.778 -1177.67 GPRESSAVG: 1774600 542.851 93.3229 21.5397 110.659 679.645 129.666 17.4331 130.26 -1176.06 ENERGY: 1774600 6360.6677 12268.2772 5003.5785 236.2443 -113593.2268 1397.4219 2.3220 0.0000 35190.5101 -53134.2053 308.3174 -88324.7154 -52942.3157 308.5729 -11940.8597 144.2384 455797.7374 8.8142 15.4801 SMD 1774700 -16.2115 -3.9712 -12.4539 0 -0 29.4819 PRESSURE: 1774700 -12119.8 102.998 -173.625 102.998 -11032.1 -64.132 -169.814 -81.3049 -13504 GPRESSURE: 1774700 163.802 158.845 -177.076 166.87 865.895 120.927 -145.356 -198.108 -1413.14 PRESSAVG: 1774700 464.714 37.8319 33.6098 37.8319 852.693 86.7643 35.5142 68.458 -1248.51 GPRESSAVG: 1774700 467.769 31.9953 36.0582 39.9869 852.194 82.3902 49.7971 73.0511 -1246.16 ENERGY: 1774700 6342.9133 12335.6648 5018.8853 259.9828 -113708.9663 1329.7618 3.3454 0.0000 35265.9593 -53152.4536 308.9784 -88418.4130 -52957.7294 309.1671 -12218.6347 -127.8146 455146.6627 22.9672 24.6023 SMD 1774800 -16.5892 -4.15495 -12.6281 0 -0 89.6658 PRESSURE: 1774800 -11314.8 -62.2924 362.57 -62.2924 -10496.8 43.8944 373.128 23.4767 -12887.1 GPRESSURE: 1774800 645.687 -43.5885 330.588 106.478 1598.2 59.2358 174.848 -14.736 -938.127 PRESSAVG: 1774800 382.309 198.278 118.417 198.278 854.291 102.001 126.067 83.8166 -1256.39 GPRESSAVG: 1774800 371.551 198.993 119.168 193.99 853.789 107.991 106.436 74.5726 -1259.38 ENERGY: 1774800 6294.3899 12174.1542 5036.1163 247.8500 -114012.3837 1781.8149 2.7006 0.0000 35275.6260 -53199.7317 309.0631 -88475.3578 -53007.2788 309.6298 -11566.2238 435.2524 454714.4369 -6.5963 -11.3479 SMD 1774900 -16.692 -4.11122 -12.782 0 -0 142.774 PRESSURE: 1774900 -11738.2 -347.453 139.935 -347.453 -11054.1 277.32 152.463 264.637 -13210.7 GPRESSURE: 1774900 624.201 -166.237 187.446 -96.8713 1108.49 207.421 210.713 357.205 -1090.9 PRESSAVG: 1774900 461.621 13.4747 26.582 13.4747 782.978 150.351 37.2528 131.67 -1236.08 GPRESSAVG: 1774900 458.45 14.5157 23.546 2.53083 782.064 144.599 51.9124 129.151 -1231.65 ENERGY: 1774900 6404.0562 12253.4836 5023.2444 243.9120 -113512.0764 1337.7437 4.3531 0.0000 34958.3621 -53286.9214 306.2834 -88245.2834 -53100.3397 308.6644 -12001.0049 213.9298 455986.2069 2.8386 2.9536 SMD 1775000 -16.9263 -4.04536 -12.2107 0 0 -56.0505 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1775000 -11717.2 -119.843 148.139 -119.843 -11235.8 149.476 166.709 145.772 -13462.8 GPRESSURE: 1775000 643.271 208.617 271.828 121.333 812.477 275.147 184.455 175.455 -1276.31 PRESSAVG: 1775000 564.276 81.1834 102.08 81.1834 637.204 128.007 117.12 118.802 -1229.79 GPRESSAVG: 1775000 564.006 86.1595 99.1003 86.6855 639.257 139.542 115.913 132.475 -1223.67 TIMING: 1775000 CPU: 11823.7, 0.0228717/step Wall: 11823.7, 0.0228717/step, 34.8412 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1775000 6355.7753 12336.4007 4973.3207 244.9249 -113324.7389 1167.7871 4.9645 0.0000 34963.4764 -53278.0893 306.3282 -88241.5657 -53092.0834 308.1343 -12138.5880 59.8111 456181.6340 -9.4365 -6.8007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1775000 WRITING COORDINATES TO DCD FILE AT STEP 1775000 WRITING COORDINATES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART VELOCITIES SMD 1775100 -16.5716 -3.44754 -12.0474 0 0 -113.113 PRESSURE: 1775100 -11460.8 410.099 272.028 410.099 -10957.5 183.53 283.342 173.177 -12978.3 GPRESSURE: 1775100 837.544 276.14 496.393 246.157 1232.73 -50.4831 172.164 -81.7724 -730.58 PRESSAVG: 1775100 501.035 35.1386 38.3255 35.1386 801.254 33.1913 54.9262 26.3614 -1272.88 GPRESSAVG: 1775100 508.669 32.0206 43.1255 35.0121 793.134 26.8732 60.0296 17.0969 -1277.5 ENERGY: 1775100 6316.7874 12226.9660 5006.7284 243.1919 -113267.5345 1039.9660 2.3113 0.0000 35130.0186 -53301.5648 307.7874 -88431.5834 -53119.7846 308.1236 -11798.8744 446.5654 455521.1414 9.8018 8.1007 SMD 1775200 -16.4042 -3.52235 -12.2795 0 0 -32.8362 PRESSURE: 1775200 -11896.4 337.173 -119.336 337.173 -12140 237.334 -112.721 226.348 -14170.5 GPRESSURE: 1775200 279.401 46.0981 -101.786 278.531 148.443 62.7215 -42.847 137.212 -1769.32 PRESSAVG: 1775200 610.119 61.562 118.971 61.562 666.833 74.7482 125.727 62.2271 -1268.78 GPRESSAVG: 1775200 608.356 59.6776 109.586 63.6323 670.69 68.6204 127.439 59.2279 -1261.78 ENERGY: 1775200 6454.8298 12282.7082 4984.2919 236.1602 -113621.7464 1199.6014 1.2579 0.0000 35219.1141 -53243.7831 308.5680 -88462.8972 -53060.8948 309.1244 -12735.6138 -447.1580 454881.0937 2.7248 5.7540 LDB: ============= START OF LOAD BALANCING ============== 11835.9 LDB: ============== END OF LOAD BALANCING =============== 11835.9 SMD 1775300 -17.1188 -4.07086 -12.2932 0 0 -28.4274 PRESSURE: 1775300 -11574 248.343 -77.6677 248.343 -11465.9 -14.7576 -69.2242 -22.3707 -13467.5 GPRESSURE: 1775300 698.534 49.2502 -209.24 146.518 584.853 108.727 -33.5409 261.85 -1349.68 PRESSAVG: 1775300 638.374 191.323 77.7182 191.323 761.972 61.5785 86.2279 53.1579 -1300.55 GPRESSAVG: 1775300 638.111 198.315 79.1612 184.482 765.588 75.0211 83.8229 54.5223 -1302.97 ENERGY: 1775300 6283.8894 12127.6354 5063.1492 261.1634 -113512.5807 1339.1852 2.3908 0.0000 35208.6207 -53226.5466 308.4760 -88435.1673 -53038.2573 308.3985 -12169.1506 -22.0966 454296.1441 33.2657 33.5760 LDB: ============= START OF LOAD BALANCING ============== 11838.2 LDB: TIME 11838.2 LOAD: AVG 1.50276 MAX 1.55637 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22319 LDB: TIME 11838.2 LOAD: AVG 1.50276 MAX 1.55637 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22319 LDB: ============== END OF LOAD BALANCING =============== 11838.2 SMD 1775400 -17.1058 -4.49395 -12.7831 0 -0 141.439 PRESSURE: 1775400 -11423.6 321.258 -110.869 321.258 -11065.2 -80.4723 -110.806 -83.4195 -13726.2 GPRESSURE: 1775400 926.063 176.918 -267.788 171.334 942.521 -47.8299 -7.08727 -35.4589 -1449.28 PRESSAVG: 1775400 639.264 127.434 100.32 127.434 684.257 46.3252 105.498 40.9586 -1383.25 GPRESSAVG: 1775400 631.812 116.676 100.604 135.029 678.312 37.4282 104.218 53.1133 -1382.13 ENERGY: 1775400 6300.8235 12338.7261 4972.3989 251.6367 -113515.3722 1338.5854 2.0525 0.0000 35165.1041 -53146.0451 308.0948 -88311.1492 -52955.2079 308.3635 -12071.6653 139.7688 455061.8920 -19.9095 -24.0014 SMD 1775500 -16.4817 -4.5842 -12.5171 0 -0 48.6581 PRESSURE: 1775500 -11300.7 -234.784 37.8392 -234.784 -11317.7 -187.813 38.4097 -184.996 -13464.9 GPRESSURE: 1775500 928.771 -59.4638 -35.8604 -129.3 1016.92 -304.534 -71.1211 -269.637 -1247.34 PRESSAVG: 1775500 590.366 45.1758 34.8283 45.1758 674.254 29.3787 34.1091 27.3725 -1282.41 GPRESSAVG: 1775500 588.297 49.6474 46.2675 48.5724 677.82 38.0075 36.4487 13.3334 -1294.67 ENERGY: 1775500 6381.9686 12152.9363 5047.5573 245.5291 -113225.6338 1199.8020 2.3258 0.0000 35102.5532 -53092.9615 307.5467 -88195.5147 -52912.9492 308.6823 -12027.7330 232.7838 455925.4204 -5.9309 -9.5177 SMD 1775600 -16.1915 -3.78919 -12.2344 0 0 -49.8818 PRESSURE: 1775600 -12489.8 195.114 -198.797 195.114 -11194.9 141.04 -205.879 152.31 -13747.6 GPRESSURE: 1775600 74.5631 156.636 -121.203 46.5407 866.79 -125.338 -236.628 93.8747 -1606.69 PRESSAVG: 1775600 665.717 81.6194 67.335 81.6194 689.848 4.64562 65.8301 11.8132 -1334.24 GPRESSAVG: 1775600 665.3 92.0871 53.1737 77.3438 690.775 2.21456 61.0455 19.6535 -1332.99 ENERGY: 1775600 6435.8522 12324.7403 5023.0708 244.0489 -113660.1806 1271.0108 1.4253 0.0000 35304.2529 -53055.7793 309.3139 -88360.0322 -52871.2288 309.5289 -12477.4138 -221.7779 456166.3146 7.1080 7.6967 SMD 1775700 -16.7629 -3.90688 -11.681 0 0 -242.498 PRESSURE: 1775700 -11786.6 -218.037 9.86283 -218.037 -11949.3 209.914 8.19739 215.044 -13949.9 GPRESSURE: 1775700 494.084 -125.606 54.0313 -247.47 433.06 220.92 64.9363 93.5837 -1669.83 PRESSAVG: 1775700 612.8 -27.9645 -16.3791 -27.9645 815.15 68.128 -20.5747 76.8585 -1381.06 GPRESSAVG: 1775700 619.485 -41.5674 -10.6574 -23.0439 822.313 63.802 -21.3386 84.834 -1381.26 ENERGY: 1775700 6453.8804 12241.3844 5034.7832 243.3370 -113589.5419 1237.4895 1.8497 0.0000 35284.8844 -53091.9333 309.1442 -88376.8177 -52906.2403 309.3014 -12561.9213 -247.5620 455570.1765 15.6316 20.1783 SMD 1775800 -16.7751 -4.26316 -12.2369 0 0 -49.7064 PRESSURE: 1775800 -11887.1 -428.941 66.9169 -428.941 -12008.7 -36.2946 71.1814 -32.6925 -13551.2 GPRESSURE: 1775800 242.522 -221.375 203.397 -189.245 158.665 -0.431614 175.447 205.794 -1455.92 PRESSAVG: 1775800 690.014 19.1144 -2.56273 19.1144 649.52 63.3516 -1.26824 67.6764 -1381.65 GPRESSAVG: 1775800 693.056 27.9374 -1.52556 11.222 640.03 67.7255 -16.5934 50.1853 -1374.95 ENERGY: 1775800 6477.0832 12332.0633 5013.5467 251.5113 -113268.8937 1044.8133 0.8882 0.0000 35045.3768 -53103.6110 307.0458 -88148.9877 -52923.4456 309.1090 -12482.3491 -351.5791 456354.4877 -14.0376 -13.9563 SMD 1775900 -16.3554 -4.73189 -12.3205 0 0 -21.0337 PRESSURE: 1775900 -11251.8 -73.2623 -81.5191 -73.2623 -11371.6 -19.1595 -75.7626 -21.8519 -13543.8 GPRESSURE: 1775900 943.581 140.308 69.6682 112.971 777.478 13.0173 -77.4641 -57.6371 -1162.34 PRESSAVG: 1775900 578.021 -61.9076 30.8546 -61.9076 710.213 86.0281 35.62 85.9192 -1327.24 GPRESSAVG: 1775900 576.392 -68.6293 38.7895 -57.1507 706.145 82.1522 50.3659 91.9762 -1320.87 ENERGY: 1775900 6385.4234 12174.0560 5069.2836 247.2045 -113631.9904 1517.1669 0.8005 0.0000 35258.0136 -52980.0419 308.9088 -88238.0555 -52803.2011 309.5287 -12055.7255 186.2382 456005.0706 -13.0009 -12.7777 SMD 1776000 -16.2972 -4.72336 -12.3847 0 -0 0.954194 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1776000 -11013.9 7.62961 -213.081 7.62961 -10938.5 272.075 -211.86 260.573 -13174.6 GPRESSURE: 1776000 1047.03 203.256 -130.256 318.311 1057.6 212.78 -154.663 33.7547 -893.919 PRESSAVG: 1776000 733.261 -65.9512 -20.5808 -65.9512 727.536 86.8115 -16.9208 77.764 -1514.57 GPRESSAVG: 1776000 732.33 -68.0522 -22.2984 -64.4721 735.32 85.9559 -17.1904 70.8857 -1518.93 TIMING: 1776000 CPU: 11846.5, 0.0228645/step Wall: 11846.5, 0.0228645/step, 34.8238 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1776000 6373.4980 12306.3932 5072.0719 248.5293 -113569.8977 1506.1512 1.6420 0.0000 35096.1161 -52965.4961 307.4903 -88061.6122 -52784.2407 309.3866 -11708.9952 403.5706 456229.7102 -17.9239 -17.0916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1776000 WRITING COORDINATES TO DCD FILE AT STEP 1776000 WRITING COORDINATES TO RESTART FILE AT STEP 1776000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1776000 FINISHED WRITING RESTART VELOCITIES SMD 1776100 -16.1535 -4.18901 -12.6162 0 -0 81.026 PRESSURE: 1776100 -11424.8 -161.285 -110.961 -161.285 -11229 -71.4695 -114.245 -83.371 -13459.6 GPRESSURE: 1776100 595.877 -123.618 -85.0314 -7.70479 950.965 3.57835 -25.1877 -48.4907 -1057.9 PRESSAVG: 1776100 654.322 -96.3755 -99.6049 -96.3755 750.129 141.574 -100.633 132.806 -1358.28 GPRESSAVG: 1776100 656.122 -94.4821 -102.391 -103.018 747.828 141.103 -99.9906 133.678 -1364.36 ENERGY: 1776100 6327.0438 12231.6666 5081.2988 264.6712 -113632.9926 1445.6993 1.7070 0.0000 35410.7811 -52870.1249 310.2472 -88280.9060 -52682.8490 310.1791 -12037.7955 162.9822 456267.3962 15.3899 13.1979 SMD 1776200 -16.9046 -3.54614 -12.7994 0 -0 144.299 PRESSURE: 1776200 -12147.6 -14.4653 -179.548 -14.4653 -11262.6 -79.7539 -181.646 -84.2193 -14027.6 GPRESSURE: 1776200 304.965 -38.2687 -293.218 -109.223 618.762 -12.2468 -153.444 31.7178 -1466.69 PRESSAVG: 1776200 667.357 -115.328 -26.416 -115.328 908.887 90.3058 -27.566 79.645 -1485.51 GPRESSAVG: 1776200 666.111 -112.395 -20.5558 -111.42 910.76 98.2568 -29.3352 69.3473 -1487.69 ENERGY: 1776200 6369.6693 12239.2732 5037.3584 235.3573 -113529.3704 1433.2195 1.7368 0.0000 35447.8193 -52764.9365 310.5717 -88212.7559 -52574.2888 310.8173 -12479.2330 -180.9877 455677.6941 30.2455 29.7265 SMD 1776300 -17.8854 -3.8069 -13.0032 0 -0 214.765 PRESSURE: 1776300 -11237 -233.353 -263.186 -233.353 -10976.7 205.903 -266.011 205.106 -13759.8 GPRESSURE: 1776300 945.972 -108.484 4.7206 -85.5267 1011.23 113.679 -241.769 216.553 -1128.18 PRESSAVG: 1776300 665.652 -70.7179 -81.5804 -70.7179 828.739 91.9095 -84.4931 85.3356 -1514.9 GPRESSAVG: 1776300 661.735 -63.7314 -79.54 -74.8516 825.71 84.7341 -93.3654 104.272 -1513.54 ENERGY: 1776300 6303.9155 12353.1748 5046.4908 267.7811 -113507.1409 1256.7272 1.4115 0.0000 35556.5959 -52721.0441 311.5248 -88277.6401 -52526.8122 310.6489 -11991.1509 276.3410 456523.7209 -6.8368 -8.6971 SMD 1776400 -17.8807 -3.81021 -13.0129 0 -0 217.798 PRESSURE: 1776400 -11405.6 -211.352 -63.986 -211.352 -11632.3 158.382 -64.4793 169.294 -14116.9 GPRESSURE: 1776400 851.035 -17.9103 -136.329 54.3048 521.138 213.434 15.7401 332.862 -1658.1 PRESSAVG: 1776400 696.983 -212.355 4.66188 -212.355 727.362 112.522 3.56298 120.112 -1437.54 GPRESSAVG: 1776400 706.733 -221.86 -4.62105 -197.78 722.443 121.785 5.69183 120.946 -1435.44 ENERGY: 1776400 6390.6446 12286.5532 5053.5362 248.2820 -113112.3366 1057.0982 2.5149 0.0000 35346.5969 -52727.1106 309.6849 -88073.7075 -52532.8249 310.1839 -12384.9186 -95.3088 456557.5491 -4.3991 -2.0896 SMD 1776500 -17.3969 -3.51632 -12.4789 0 -0 31.916 PRESSURE: 1776500 -11356 -185.444 90.1255 -185.444 -11506.5 -169.718 93.6541 -164.696 -13488.5 GPRESSURE: 1776500 711.021 -4.65636 -191.308 2.18296 802.54 109.846 -40.3174 160.942 -1050.32 PRESSAVG: 1776500 661.16 -73.2533 -12.6346 -73.2533 741.027 132.917 -9.61727 143.355 -1370.84 GPRESSAVG: 1776500 654.949 -66.3238 -16.9897 -80.4505 749.813 129.075 2.67056 142.217 -1370.92 ENERGY: 1776500 6414.2793 12314.7692 5032.5047 243.2861 -113341.2616 1270.7124 1.1110 0.0000 35344.2424 -52720.3564 309.6643 -88064.5988 -52531.2861 310.3752 -12117.0370 154.4137 455602.1105 10.4500 11.2792 SMD 1776600 -16.4532 -3.58051 -12.4009 0 -0 4.46895 PRESSURE: 1776600 -11215.7 84.7026 258.097 84.7026 -11417.9 -8.6905 257.792 -10.2386 -13175.7 GPRESSURE: 1776600 794.242 187.353 52.6583 93.0642 680.935 98.9824 -100.294 137.147 -1124.36 PRESSAVG: 1776600 664.518 -33.5878 61.363 -33.5878 608.351 231.897 64.5694 231.408 -1284.12 GPRESSAVG: 1776600 656.391 -39.8972 72.6013 -31.1892 606.779 226.887 63.376 234.263 -1283.74 ENERGY: 1776600 6327.9108 12176.3645 5051.5974 254.0648 -113269.2535 1193.9017 1.5802 0.0000 35509.6605 -52754.1737 311.1136 -88263.8342 -52562.7395 310.5587 -11936.4557 116.9379 456296.5071 -3.7501 -6.8558 SMD 1776700 -16.7234 -4.15269 -11.9619 0 0 -148.379 PRESSURE: 1776700 -11885.9 -252.792 72.2902 -252.792 -11497.4 -58.8132 78.4019 -58.009 -13210 GPRESSURE: 1776700 338.493 -47.0015 9.96611 -97.4771 502.825 44.8195 -76.2039 -139.619 -1298.01 PRESSAVG: 1776700 622.873 51.3734 119.675 51.3734 668.007 127.217 121.295 127.468 -1253.13 GPRESSAVG: 1776700 629.88 51.7253 122.261 45.1682 663.699 131.156 108.202 120.62 -1248.08 ENERGY: 1776700 6490.0290 12263.6153 4940.0920 250.6751 -113362.8198 1206.9142 2.8421 0.0000 35533.2129 -52675.4391 311.3199 -88208.6520 -52487.1708 310.4285 -12197.7574 -152.2310 457110.6240 12.5843 15.1670 SMD 1776800 -16.4912 -4.20025 -11.8168 0 0 -199.117 PRESSURE: 1776800 -12328.6 -230.744 -188 -230.744 -12001.1 182.002 -182.951 181.329 -13648.8 GPRESSURE: 1776800 36.2375 -72.6691 -162.785 -126.358 7.28088 177.341 -109.47 250.383 -1631.88 PRESSAVG: 1776800 635.051 -118.769 34.2183 -118.769 621.248 147.267 39.3008 150.933 -1287.99 GPRESSAVG: 1776800 644.056 -125.765 31.6254 -112.632 625.948 148.92 45.0529 151.578 -1297.93 ENERGY: 1776800 6472.2345 12239.1593 5054.8514 250.2610 -113067.6444 975.0432 3.3904 0.0000 35352.1654 -52720.5391 309.7337 -88072.7045 -52531.7058 310.2221 -12659.5310 -529.4549 457481.0728 -10.5631 -9.3097 SMD 1776900 -16.5697 -4.38364 -11.8413 0 0 -190.975 PRESSURE: 1776900 -11850.9 -120.639 25.3792 -120.639 -11395.8 519.751 34.3728 510.928 -13932.4 GPRESSURE: 1776900 393.292 -127.291 7.8371 17.619 626.23 476.05 -136.506 205.807 -1516.25 PRESSAVG: 1776900 644.05 -156.89 8.65172 -156.89 738.049 191.857 18.4893 185.546 -1332.46 GPRESSAVG: 1776900 638.643 -147.552 6.62506 -155.511 733.305 182.647 22.8216 177.442 -1326.9 ENERGY: 1776900 6439.5461 12162.2291 5027.4950 262.2119 -113271.0613 1154.6931 2.0923 0.0000 35453.2172 -52769.5765 310.6190 -88222.7937 -52583.8146 310.3304 -12393.0573 -165.5775 456187.8130 16.5464 15.0145 SMD 1777000 -17.1327 -4.52253 -12.0292 0 0 -126.042 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1777000 -11761.7 -562.888 23.5776 -562.888 -11059 331.402 32.0183 326.957 -13161.2 GPRESSURE: 1777000 586.145 -181.153 -8.2265 -197.739 1187.44 344.364 -39.5932 193.797 -1192.85 PRESSAVG: 1777000 545.509 -115.616 -19.6696 -115.616 787.737 133.113 -12.6853 129.606 -1393.99 GPRESSAVG: 1777000 538.143 -115.163 -16.4712 -121.829 793.804 143.909 -14.0621 139.504 -1398.97 TIMING: 1777000 CPU: 11869.4, 0.0228767/step Wall: 11869.4, 0.0228767/step, 34.8361 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1777000 6362.8062 12336.4784 4982.6967 265.8023 -113296.6394 1159.0949 2.1634 0.0000 35339.4809 -52848.1166 309.6226 -88187.5975 -52668.4280 310.6600 -11993.9729 193.5802 454985.9361 -20.2484 -22.3403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1777000 WRITING COORDINATES TO DCD FILE AT STEP 1777000 WRITING COORDINATES TO RESTART FILE AT STEP 1777000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1777000 FINISHED WRITING RESTART VELOCITIES SMD 1777100 -17.6502 -4.72638 -12.0633 0 0 -114.546 PRESSURE: 1777100 -11643.9 -418.746 149.162 -418.746 -10877.3 118.031 153.516 115.823 -13182.9 GPRESSURE: 1777100 647.308 -200.244 142.941 -123.646 1361.62 46.7303 283.981 139.016 -985.281 PRESSAVG: 1777100 540.77 -126.378 48.4627 -126.378 825.95 156.199 55.0552 154.157 -1309.35 GPRESSAVG: 1777100 548.35 -126.099 43.041 -124.167 828.429 158.38 42.424 152.087 -1308.9 ENERGY: 1777100 6417.9457 12219.7837 4996.1394 240.7832 -113410.6740 1343.0826 2.0345 0.0000 35268.6051 -52922.2997 309.0016 -88190.9049 -52735.6024 310.2474 -11901.3676 341.2141 454741.7131 19.1238 22.6262 SMD 1777200 -17.5539 -4.39363 -12.2736 0 0 -41.815 PRESSURE: 1777200 -11738.7 -230.507 144.803 -230.507 -11489 51.1348 148.11 51.7434 -14048.3 GPRESSURE: 1777200 517.99 -91.2561 120.016 -161.779 618.068 18.2245 43.9664 21.4747 -1837.58 PRESSAVG: 1777200 484.002 -90.6866 -41.771 -90.6866 850.373 133.381 -39.9354 129.918 -1295.07 GPRESSAVG: 1777200 482.149 -83.4514 -31.7656 -93.734 842.667 140.194 -38.7592 130.558 -1290.52 ENERGY: 1777200 6328.0877 12268.1673 5003.7215 244.8623 -113017.5514 920.1696 1.6057 0.0000 35299.0579 -52951.8793 309.2684 -88250.9372 -52766.2512 309.4042 -12425.3024 -233.8397 456714.2535 13.1008 11.4323 SMD 1777300 -17.0604 -4.18986 -12.2385 0 0 -54.3615 PRESSURE: 1777300 -11390 -133.863 -25.439 -133.863 -11422.7 539.179 -22.3143 532.759 -13062.1 GPRESSURE: 1777300 871.237 -99.8414 -100.928 -105.871 829.549 460.35 19.1607 318.956 -1025.1 PRESSAVG: 1777300 563.351 42.6482 -75.0136 42.6482 695.248 52.0391 -74.1477 50.3579 -1269.72 GPRESSAVG: 1777300 554.067 23.8679 -84.6105 40.9407 699.215 41.3851 -51.1766 48.8142 -1270.69 ENERGY: 1777300 6370.9281 12361.1305 4986.5603 240.9694 -113149.5257 999.7859 1.7335 0.0000 35155.8151 -53032.6030 308.0134 -88188.4180 -52842.6272 309.2831 -11958.2449 225.2290 455459.8957 -3.7065 -5.8038 SMD 1777400 -16.9991 -4.58974 -12.4485 0 -0 18.2425 PRESSURE: 1777400 -11876.8 -259.152 222.482 -259.152 -11305.2 -5.03423 229.452 -18.6312 -13474.4 GPRESSURE: 1777400 130.196 -25.7158 36.8023 -253.781 609.818 22.5208 146.062 -40.3749 -1406.8 PRESSAVG: 1777400 423.96 -13.3646 -26.1432 -13.3646 702.559 132.995 -20.0941 122.674 -1273.34 GPRESSAVG: 1777400 430.103 -2.01872 -24.1646 -12.2403 702.199 126.28 -31.0487 114.239 -1268.57 ENERGY: 1777400 6340.1842 12274.5782 5030.3562 252.5983 -113072.6663 1000.9286 1.7400 0.0000 35173.1888 -52999.0921 308.1656 -88172.2809 -52811.0391 309.1770 -12218.8059 -222.2610 455505.3574 -48.9409 -45.4243 SMD 1777500 -17.4128 -4.25511 -12.8415 0 -0 154.415 PRESSURE: 1777500 -11627.5 152.381 -194.91 152.381 -10465 458.371 -185.427 452.711 -13066.4 GPRESSURE: 1777500 464.076 -165.165 7.78811 -0.675084 1129.06 553.972 -48.9292 312.771 -732.288 PRESSAVG: 1777500 480.826 -75.3727 -27.7459 -75.3727 816.19 133.461 -18.8743 122.792 -1351.32 GPRESSAVG: 1777500 482.261 -67.1478 -45.2298 -80.3128 814.26 133.159 -30.137 128.175 -1350.93 ENERGY: 1777500 6236.9042 12242.8929 4998.5667 238.5959 -113127.9418 1064.1768 1.8593 0.0000 35369.7413 -52975.2047 309.8877 -88344.9460 -52783.5163 309.3688 -11719.6457 286.9510 455451.2131 -18.1008 -18.1357 SMD 1777600 -17.6135 -3.7234 -12.6234 0 -0 78.2886 PRESSURE: 1777600 -11556.1 261.557 16.1687 261.557 -11866.1 420.207 33.3703 408.634 -13405.6 GPRESSURE: 1777600 519.729 126.755 21.2249 35.6121 374.126 215.579 150.523 127.213 -932.419 PRESSAVG: 1777600 527.911 43.5822 56.7457 43.5822 659.864 159.585 71.6642 152.941 -1259.51 GPRESSAVG: 1777600 539.764 36.4596 74.5489 48.4664 662.055 162.253 83.6157 150.562 -1269.86 ENERGY: 1777600 6448.9553 12281.3260 5000.0849 238.4279 -113081.0324 1061.4087 2.8590 0.0000 35089.8500 -52958.1206 307.4354 -88047.9706 -52772.4360 308.4639 -12275.9198 -12.8545 456137.4143 -23.9109 -22.6790 SMD 1777700 -17.492 -3.42639 -12.5001 0 -0 35.1106 PRESSURE: 1777700 -12193.5 -17.5148 -189.139 -17.5148 -12219.7 164.488 -169.649 143.605 -14167.1 GPRESSURE: 1777700 84.5156 -88.2018 -175.618 -76.911 -122.737 98.4024 -104.365 63.3891 -1758.26 PRESSAVG: 1777700 618.448 -37.9139 -29.9487 -37.9139 840.497 164.575 -12.9774 148.825 -1354.9 GPRESSAVG: 1777700 606.291 -46.9473 -34.0073 -39.6415 836.626 166.811 -11.1072 147.839 -1348.41 ENERGY: 1777700 6453.6009 12331.7534 5036.8180 237.7665 -112714.2941 913.6550 3.6970 0.0000 34808.8236 -52928.1798 304.9733 -87737.0033 -52744.2144 308.4147 -12860.0965 -598.8274 456592.1510 34.6823 31.5013 SMD 1777800 -17.2791 -3.50046 -12.3307 0 0 -24.0848 PRESSURE: 1777800 -11435.5 226.68 88.3152 226.68 -11320.7 39.4481 103.718 15.8263 -13173.4 GPRESSURE: 1777800 834.608 199.161 130.23 40.7178 885.434 -88.3173 -106.229 -186.304 -1061.67 PRESSAVG: 1777800 658.727 -100.841 41.6173 -100.841 685.986 95.1956 59.4576 74.724 -1328.31 GPRESSAVG: 1777800 657.254 -95.9745 38.5597 -103.298 683.753 94.2684 50.7571 73.479 -1338.57 ENERGY: 1777800 6314.9404 12210.6574 5062.2851 231.5518 -113125.9550 1137.8298 1.9151 0.0000 35271.7552 -52895.0201 309.0292 -88166.7753 -52698.2924 308.8669 -11976.5507 219.4580 454351.7637 5.4667 0.8112 SMD 1777900 -17.4862 -4.03344 -12.4913 0 -0 31.3604 PRESSURE: 1777900 -11782.2 83.374 -32.7459 83.374 -11516.7 70.3297 -27.2262 53.1456 -13587.5 GPRESSURE: 1777900 488.142 97.008 -50.0308 -52.9888 454.46 -25.2333 -127.469 -15.9441 -1572.74 PRESSAVG: 1777900 673.415 13.7906 25.3464 13.7906 705.175 122.086 32.4922 100.056 -1330.96 GPRESSAVG: 1777900 677.518 20.2048 32.3413 27.9362 702.703 118.772 35.2603 115.882 -1323.15 ENERGY: 1777900 6428.2003 12219.7210 5037.6074 264.3273 -113553.2748 1238.3924 1.9269 0.0000 35447.2413 -52915.8581 310.5667 -88363.0994 -52729.7034 309.8825 -12295.4639 -210.0447 455331.9394 15.8758 19.0239 SMD 1778000 -17.6415 -4.59857 -12.6961 0 -0 102.168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1778000 -11483.1 160.873 290.112 160.873 -10923.3 204.809 292.623 199.705 -13871.2 GPRESSURE: 1778000 712.135 15.7477 273.729 5.11983 929.548 91.736 115.846 76.873 -1684.48 PRESSAVG: 1778000 746.961 -31.4394 38.1715 -31.4394 627.688 150.779 41.4237 140.122 -1413.25 GPRESSAVG: 1778000 748.753 -34.235 32.9005 -31.4001 635.24 154.283 42.1658 125.146 -1411.57 TIMING: 1778000 CPU: 11892.3, 0.0229202/step Wall: 11892.3, 0.0229202/step, 34.8961 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1778000 6449.5779 12301.8684 5009.7527 261.6537 -113591.2896 1421.2005 2.6422 0.0000 35268.5917 -52876.0025 309.0015 -88144.5942 -52688.6976 311.0365 -12092.5400 -14.2657 455231.3488 -12.8660 -9.1908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1778000 WRITING COORDINATES TO DCD FILE AT STEP 1778000 WRITING COORDINATES TO RESTART FILE AT STEP 1778000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1778000 FINISHED WRITING RESTART VELOCITIES SMD 1778100 -17.3825 -4.72456 -12.6762 0 -0 94.9121 PRESSURE: 1778100 -11946.5 12.4312 -60.6514 12.4312 -10714 291.131 -61.1358 288.889 -13632.7 GPRESSURE: 1778100 424.07 123.149 33.4366 140.025 1120.58 213.071 -257.799 292.166 -1454.23 PRESSAVG: 1778100 731.582 42.0149 1.61629 42.0149 706.32 30.1159 1.93231 24.7419 -1436.77 GPRESSAVG: 1778100 728.74 43.2937 2.82107 37.9094 704.752 33.5962 5.21587 32.8944 -1441.54 ENERGY: 1778100 6334.5996 12206.6754 4974.9554 248.2816 -113147.3154 908.0223 3.1582 0.0000 35590.4763 -52881.1466 311.8216 -88471.6229 -52693.3905 310.9070 -12097.6971 30.1408 456018.0772 0.3758 -2.6826 SMD 1778200 -16.7674 -4.67987 -12.2699 0 0 -46.5928 PRESSURE: 1778200 -11201.4 254.698 -3.63288 254.698 -11580.5 392.394 5.14225 391.259 -14370 GPRESSURE: 1778200 507.557 171.443 -89.7271 141.087 399.665 394.483 18.0584 197.432 -2102.15 PRESSAVG: 1778200 683.231 -17.2004 2.75047 -17.2004 746.712 116.413 4.00219 113.661 -1495.05 GPRESSAVG: 1778200 684.521 -13.276 0.884559 -17.9678 752.935 115.82 1.39118 115.732 -1492.1 ENERGY: 1778200 6340.9844 12218.8069 4941.6063 258.5398 -113423.7353 1292.2509 2.0980 0.0000 35531.3092 -52838.1399 311.3032 -88369.4490 -52645.9179 310.1661 -12383.9696 -398.3083 456576.7810 -21.7018 -18.2138 SMD 1778300 -16.8558 -4.61857 -11.4834 0 0 -320.152 PRESSURE: 1778300 -11417.6 58.4712 -21.6118 58.4712 -11307.9 188.004 -1.67048 180.671 -13371.8 GPRESSURE: 1778300 670.984 10.6967 53.4333 13.5565 975.761 -56.5858 -44.8714 -25.5656 -994.374 PRESSAVG: 1778300 675.127 6.47823 -72.1976 6.47823 754.645 94.3555 -58.5624 91.1857 -1413.05 GPRESSAVG: 1778300 674.556 5.59896 -67.0378 13.2144 759.609 99.2306 -63.7513 84.2086 -1411.27 ENERGY: 1778300 6442.9201 12260.4350 5021.0150 248.9387 -113167.2798 1281.2240 2.5470 0.0000 35172.2976 -52737.9024 308.1578 -87910.2000 -52556.7358 309.9512 -12032.4225 217.4569 456602.4505 5.5724 7.6333 SMD 1778400 -16.6106 -4.51296 -11.9004 0 0 -175.634 PRESSURE: 1778400 -12109.7 72.1819 -562.99 72.1819 -12437.6 -121.801 -548.88 -121.536 -14205.3 GPRESSURE: 1778400 430.091 47.0923 -487.761 21.9232 365.836 -270.356 -410.479 5.71516 -1540.24 PRESSAVG: 1778400 714.21 136.84 -94.1719 136.84 665.175 13.7754 -75.2919 10.4589 -1480.22 GPRESSAVG: 1778400 712.192 134.693 -85.3572 121.514 660.763 10.235 -72.6239 10.1539 -1481.31 ENERGY: 1778400 6430.5403 12289.6166 5018.0885 266.8032 -113245.5739 1332.4195 2.0158 0.0000 35259.9950 -52646.0949 308.9261 -87906.0899 -52458.0765 310.2830 -12917.5492 -248.1049 457105.1428 -33.6129 -36.1192 SMD 1778500 -16.6682 -4.90913 -11.7361 0 0 -233.083 PRESSURE: 1778500 -11202.6 4.02721 -28.0241 4.02721 -12069.9 -97.2506 -5.76443 -104.915 -13476.3 GPRESSURE: 1778500 1053.54 -36.7111 -11.3667 -50.7559 646.408 31.4664 -180.674 -224.076 -1090.8 PRESSAVG: 1778500 777.318 161.153 -16.8985 161.153 654.506 -29.1095 0.671427 -34.5923 -1411.33 GPRESSAVG: 1778500 774.911 158.344 -36.7586 158.577 644.797 -30.2758 5.29029 -22.1434 -1418.85 ENERGY: 1778500 6377.4220 12242.8124 5034.8317 259.5494 -113120.0778 1292.1136 2.7781 0.0000 35230.5551 -52680.0155 308.6682 -87910.5706 -52499.8525 309.6457 -12249.6112 203.0507 455948.4547 6.8321 0.2861 SMD 1778600 -17.4524 -4.39785 -12.0507 0 0 -124.13 PRESSURE: 1778600 -11529.3 93.5055 -188.057 93.5055 -11417.2 -10.3359 -173.596 -21.9403 -13705.2 GPRESSURE: 1778600 606.161 65.6705 -101.058 45.2692 642.898 -121.901 -297.418 60.9136 -1681.53 PRESSAVG: 1778600 774.958 84.9545 -50.1246 84.9545 651.254 -35.0825 -32.0843 -43.2691 -1339.6 GPRESSAVG: 1778600 768.167 89.4087 -44.9983 91.608 645.479 -37.7333 -30.9824 -48.4306 -1328.31 ENERGY: 1778600 6387.8916 12263.9752 5074.1343 234.9536 -113338.5220 1319.4133 2.3681 0.0000 35395.2240 -52660.5618 310.1109 -88055.7858 -52466.7200 310.5406 -12217.2402 -144.1581 456217.4598 28.8707 28.4464 SMD 1778700 -17.861 -4.53382 -12.0834 0 0 -113.125 PRESSURE: 1778700 -11157.7 -58.7871 -272.67 -58.7871 -11350.2 -141.9 -258.47 -148.539 -13762.3 GPRESSURE: 1778700 796.762 35.0614 -256.336 91.2554 732.293 77.4367 -163.535 -2.93511 -1687.8 PRESSAVG: 1778700 766.563 74.6747 -67.9852 74.6747 635.332 10.89 -53.4892 2.07088 -1381.27 GPRESSAVG: 1778700 766.341 84.2619 -55.9608 74.1844 644.031 9.12794 -57.6101 1.58773 -1389.18 ENERGY: 1778700 6419.3858 12190.3665 5081.3258 263.3481 -113068.9030 1099.7330 2.1241 0.0000 35332.1387 -52680.4809 309.5582 -88012.6196 -52497.7998 310.5816 -12090.0848 -52.9154 456290.4436 6.8750 7.0644 SMD 1778800 -17.508 -3.96549 -12.9278 0 -0 179.876 PRESSURE: 1778800 -10915.4 -9.2809 -94.3428 -9.2809 -11420.6 129.054 -88.0407 124.84 -13832.3 GPRESSURE: 1778800 1233 -45.2618 -149.159 156.792 636.641 198.916 -69.842 195.42 -1466.73 PRESSAVG: 1778800 810.064 100.045 -44.0719 100.045 665.44 -2.7972 -32.5913 -10.9279 -1465.88 GPRESSAVG: 1778800 812.014 93.5244 -46.8287 101.016 663.796 7.07164 -38.2945 -12.7458 -1459.45 ENERGY: 1778800 6442.7034 12173.1525 5079.1091 250.6851 -113392.6154 1226.0090 2.4574 0.0000 35517.6842 -52700.8147 311.1839 -88218.4989 -52515.1825 310.7030 -12056.1380 134.3024 455335.4484 3.2084 5.4541 SMD 1778900 -17.3938 -4.26352 -12.778 0 -0 127.498 PRESSURE: 1778900 -11265.2 -337.589 -278.532 -337.589 -11600.4 -277.535 -268.192 -290.217 -13857.3 GPRESSURE: 1778900 652.633 61.8126 -264.903 23.2842 370.147 -194.233 -94.0039 -238.615 -1725.95 PRESSAVG: 1778900 712.837 -9.45316 -80.91 -9.45316 793.882 37.9024 -75.344 28.8341 -1438.58 GPRESSAVG: 1778900 718.874 -25.5628 -89.8555 -7.28706 790.628 35.6131 -68.3772 16.8937 -1438.51 ENERGY: 1778900 6472.1796 12212.0223 5081.9004 242.1278 -113136.5159 993.6581 4.1402 0.0000 35375.9983 -52754.4891 309.9425 -88130.4874 -52567.6741 311.0479 -12240.9773 -234.3909 455799.1932 22.7143 23.6656 SMD 1779000 -17.7603 -3.67816 -12.1911 0 0 -76.7266 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1779000 -10847.1 -417.382 -118.052 -417.382 -10813.9 0.80305 -106.048 -12.4845 -13162.8 GPRESSURE: 1779000 1119.85 117.196 -59.1303 123.76 1339.52 46.3947 -116.364 -52.5424 -779.761 PRESSAVG: 1779000 636.275 -21.6402 4.22732 -21.6402 710.439 -28.6627 15.8438 -40.4794 -1441.59 GPRESSAVG: 1779000 630.707 -15.5826 -3.31662 -18.4378 725.596 -29.5047 22.86 -22.8204 -1441.69 TIMING: 1779000 CPU: 11915.3, 0.0229367/step Wall: 11915.3, 0.0229367/step, 34.9147 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1779000 6404.3779 12195.3288 5088.9653 262.9347 -113224.8210 1191.9846 2.1734 0.0000 35317.2319 -52761.8246 309.4276 -88079.0565 -52573.6282 309.9410 -11607.9447 559.8697 455480.0494 -31.6250 -28.4618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1779000 WRITING COORDINATES TO DCD FILE AT STEP 1779000 WRITING COORDINATES TO RESTART FILE AT STEP 1779000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1779000 FINISHED WRITING RESTART VELOCITIES SMD 1779100 -17.8461 -3.48209 -11.8139 0 0 -208.139 PRESSURE: 1779100 -10767.5 -608.321 146.091 -608.321 -11582.9 -39.9332 162.456 -47.2762 -13153.2 GPRESSURE: 1779100 1152.85 -215.952 146.052 -318.669 574.93 -205.264 40.3441 -209.549 -921.359 PRESSAVG: 1779100 787.586 -99.7638 31.8105 -99.7638 600.886 95.4702 52.405 83.9066 -1365.43 GPRESSAVG: 1779100 787.621 -90.6706 47.547 -101.194 603.303 88.2923 41.8715 58.9456 -1364.88 ENERGY: 1779100 6379.0169 12240.3471 4996.3275 247.4205 -113294.0612 1347.8486 1.7415 0.0000 35348.6183 -52732.7407 309.7026 -88081.3591 -52547.4383 309.5973 -11834.5435 268.8071 455754.9272 7.6796 8.6808 SMD 1779200 -17.2299 -3.86802 -12.1755 0 0 -82.8599 PRESSURE: 1779200 -11702 -573.615 48.3023 -573.615 -11922.3 -169.855 59.0781 -182.544 -13694.5 GPRESSURE: 1779200 413.699 -227.623 -180.825 -408.455 310.094 26.0727 28.6086 -152.807 -1550.27 PRESSAVG: 1779200 568.931 -167.996 114.347 -167.996 650.469 -19.3087 125.721 -24.4474 -1224.49 GPRESSAVG: 1779200 579.383 -180.16 103.49 -173.484 642.574 -19.8601 128.046 -14.2819 -1233.65 ENERGY: 1779200 6404.3419 12294.4288 5026.7282 253.8362 -112772.9175 819.9153 3.2584 0.0000 35316.9711 -52653.4377 309.4253 -87970.4087 -52474.9389 310.5150 -12439.6031 -275.4925 457847.0135 -1.6950 -3.8992 LDB: ============= START OF LOAD BALANCING ============== 11927.5 LDB: ============== END OF LOAD BALANCING =============== 11927.5 SMD 1779300 -16.8778 -4.35232 -12.3114 0 0 -36.0047 PRESSURE: 1779300 -11912.4 -14.034 229.172 -14.034 -11851 117.273 238.377 91.2919 -14043.8 GPRESSURE: 1779300 373.842 9.32213 25.8679 172.217 544.861 27.2657 73.728 -11.4341 -1651.81 PRESSAVG: 1779300 602.657 -132.285 79.6817 -132.285 681.634 91.9834 86.7564 71.6184 -1238.61 GPRESSAVG: 1779300 601.72 -128.973 83.5249 -132.773 677.599 94.1238 90.2249 76.4327 -1236.21 ENERGY: 1779300 6370.3144 12243.5888 5068.8478 261.0334 -113184.0092 1250.6314 3.2585 0.0000 35336.0615 -52650.2733 309.5926 -87986.3347 -52460.7938 310.8741 -12602.3744 -244.3705 456289.9855 15.2283 14.3684 LDB: ============= START OF LOAD BALANCING ============== 11929.8 LDB: TIME 11929.8 LOAD: AVG 1.51721 MAX 1.55391 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23492 LDB: TIME 11929.8 LOAD: AVG 1.51721 MAX 1.55391 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23492 LDB: ============== END OF LOAD BALANCING =============== 11929.8 SMD 1779400 -16.8985 -4.7088 -12.1716 0 0 -84.8894 PRESSURE: 1779400 -11697.8 160.948 245.441 160.948 -11395.6 -59.223 252.98 -91.5742 -13743 GPRESSURE: 1779400 688.062 -50.1406 140.009 -186.106 752.081 -3.78041 90.0487 -62.9901 -1406.56 PRESSAVG: 1779400 670.196 -53.3392 10.0552 -53.3392 659.982 141.367 18.5092 114.13 -1309.91 GPRESSAVG: 1779400 669.454 -57.5349 6.37194 -60.0043 664.147 140.463 19.1625 111.648 -1312.03 ENERGY: 1779400 6377.6079 12267.5402 5015.1564 239.9544 -113032.3736 1139.9285 2.6712 0.0000 35384.4848 -52605.0302 310.0168 -87989.5149 -52421.8954 310.7115 -12278.7867 11.1946 456228.8376 6.7562 7.1887 SMD 1779500 -16.6602 -4.68764 -12.1968 0 0 -76.5125 PRESSURE: 1779500 -11804.2 514.592 110.087 514.592 -11693.3 -144.118 127.43 -171.633 -13140.4 GPRESSURE: 1779500 744.215 -43.961 -72.8083 314.101 781.028 46.1195 -42.2032 137.654 -899.837 PRESSAVG: 1779500 638.658 74.6424 -4.45806 74.6424 565.266 108.807 11.9712 78.3797 -1234.49 GPRESSAVG: 1779500 639.051 77.7756 4.01754 78.1377 563.834 116.909 9.91995 72.9216 -1228.01 ENERGY: 1779500 6367.4117 12382.5268 5008.9417 253.1051 -113243.3093 1194.8732 2.8964 0.0000 35455.9755 -52577.5788 310.6432 -88033.5543 -52396.8093 310.7270 -12212.6272 208.4686 456682.6747 -10.1875 -8.3736 SMD 1779600 -16.5681 -4.64068 -11.8832 0 0 -185.787 PRESSURE: 1779600 -11890.7 382.492 3.20381 382.492 -11633.1 -12.6858 13.1421 -33.7937 -13551 GPRESSURE: 1779600 473.781 21.9732 193.282 144.759 682.039 223.801 -27.4074 70.9027 -1503.06 PRESSAVG: 1779600 589.916 4.68853 -0.663738 4.68853 690.868 141.668 11.6273 118.1 -1364.78 GPRESSAVG: 1779600 574.58 16.9397 -2.11912 5.42626 688.116 137.482 5.40257 123.743 -1364.56 ENERGY: 1779600 6409.6272 12353.5122 5033.8298 250.9491 -113132.7624 1204.3148 2.1687 0.0000 35381.3429 -52497.0178 309.9893 -87878.3607 -52315.3967 310.8732 -12358.2448 -115.7458 456588.9523 -27.9999 -33.9562 SMD 1779700 -16.977 -4.46374 -12.2126 0 0 -71.6945 PRESSURE: 1779700 -11661.6 301.512 -57.3587 301.512 -11605.4 240.866 -51.0868 213.544 -13078.6 GPRESSURE: 1779700 472.22 132.062 -135.062 126.424 491.999 228.408 -86.5005 13.5558 -975.177 PRESSAVG: 1779700 588.059 -1.81188 -32.5839 -1.81188 652.965 168.563 -22.314 143.372 -1200.04 GPRESSAVG: 1779700 595.554 -25.8114 -29.9117 8.50871 650.816 168.174 -11.3158 146.188 -1204.89 ENERGY: 1779700 6402.9068 12368.3761 5050.7936 246.6543 -113263.0270 1330.9002 1.9510 0.0000 35325.9626 -52535.4823 309.5041 -87861.4448 -52350.2276 311.5393 -12115.1872 -3.6526 455693.0536 13.6601 13.8268 SMD 1779800 -17.1644 -3.98592 -12.4581 0 -0 13.2445 PRESSURE: 1779800 -11251.7 56.876 144.966 56.876 -11561.4 25.1419 152.255 7.11741 -13196.4 GPRESSURE: 1779800 670.867 -21.4229 158.631 125.188 692.228 -45.1844 44.7488 -54.0988 -1071.25 PRESSAVG: 1779800 639.775 -5.1692 37.7187 -5.1692 563.3 99.4259 44.6416 78.9093 -1144.46 GPRESSAVG: 1779800 641.951 13.2898 33.2829 -6.2985 568.177 91.7932 41.4953 81.3721 -1143.52 ENERGY: 1779800 6419.4903 12397.4037 5019.9304 267.7775 -113339.6967 1237.4749 2.3261 0.0000 35447.4977 -52547.7962 310.5689 -87995.2939 -52363.5415 311.2654 -12003.1712 97.2826 455838.8959 19.5392 22.2011 SMD 1779900 -17.4084 -3.63019 -12.6723 0 -0 87.2995 PRESSURE: 1779900 -11922.1 73.7361 -272.145 73.7361 -11610.8 277.949 -264.609 262.125 -13376.1 GPRESSURE: 1779900 -78.0664 285.332 75.5872 38.2189 302.749 313.191 -272.339 172.379 -1284.67 PRESSAVG: 1779900 720.866 103.594 24.1672 103.594 399.976 150.127 30.1346 132.352 -1204.52 GPRESSAVG: 1779900 717.403 108.961 18.9514 106.855 407.978 160.606 32.1106 137.223 -1205.67 ENERGY: 1779900 6541.4568 12309.5205 5083.9525 250.0543 -113146.9483 1070.8159 2.3205 0.0000 35453.1746 -52435.6533 310.6187 -87888.8278 -52251.6849 311.4600 -12303.0085 -353.3304 456630.2520 -27.8939 -26.7618 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1780000 -17.6009 -3.43168 -12.9532 0 -0 184.524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1780000 -10940 141.759 -42.5066 141.759 -11632.5 286.406 -38.5453 278.4 -13528.9 GPRESSURE: 1780000 1112.95 -37.2771 -128.598 34.4126 655.14 285.096 12.589 332.729 -1285.09 PRESSAVG: 1780000 761.672 97.6994 99.0121 97.6994 520.645 123.841 105.975 113.978 -1190.95 GPRESSAVG: 1780000 763.566 92.8423 106.925 90.0664 511.203 125.833 96.6849 116.936 -1190.85 TIMING: 1780000 CPU: 11938.2, 0.0229032/step Wall: 11938.2, 0.0229032/step, 34.8573 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780000 6396.2978 12335.3820 5010.0160 266.5440 -113503.9921 1239.1723 0.8518 0.0000 35803.7669 -52451.9614 313.6903 -88255.7283 -52258.0223 311.9899 -12033.8015 160.9979 455567.1953 30.4552 27.9736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1780000 WRITING COORDINATES TO DCD FILE AT STEP 1780000 WRITING COORDINATES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART VELOCITIES SMD 1780100 -17.4496 -3.99753 -12.468 0 -0 15.6347 PRESSURE: 1780100 -11599.5 -66.1578 193.512 -66.1578 -11423.8 10.3094 204.276 8.75867 -13301.7 GPRESSURE: 1780100 626.039 -58.9931 99.5556 1.71852 760.444 116.089 1.28791 58.6001 -1356.95 PRESSAVG: 1780100 755.894 105.656 -43.1833 105.656 491.798 126.769 -34.2713 121.119 -1278.48 GPRESSAVG: 1780100 762.428 93.9591 -58.3596 94.9594 494.545 122.772 -26.472 104.939 -1276.19 ENERGY: 1780100 6458.8358 12489.3099 5000.5541 238.6204 -113602.8049 1374.6092 0.8552 0.0000 35540.4437 -52499.5767 311.3833 -88040.0204 -52310.9911 312.1829 -12108.2895 9.8450 454873.4377 -10.2623 -6.4059 SMD 1780200 -17.5945 -3.99268 -12.0964 0 0 -113.789 PRESSURE: 1780200 -11260 -40.984 419.841 -40.984 -11486.7 -226.247 437.121 -238.53 -12267.2 GPRESSURE: 1780200 918.105 120.116 188.494 176.036 723.979 -30.8414 235.268 -162.1 -419.835 PRESSAVG: 1780200 626.753 62.437 -32.1965 62.437 582.592 153.092 -17.5516 143.639 -1172.13 GPRESSAVG: 1780200 631.655 75.7023 -25.1814 60.6953 581.408 146.207 -28.6339 148.361 -1168.33 ENERGY: 1780200 6339.2733 12527.4347 5013.2398 269.0927 -113312.4192 1171.7536 1.6515 0.0000 35411.3435 -52578.6301 310.2522 -87989.9736 -52392.3874 311.6489 -11671.3052 407.4163 455710.8499 12.4055 14.9124 SMD 1780300 -17.408 -4.1687 -12.1616 0 0 -91.516 PRESSURE: 1780300 -12355 -243.817 54.7686 -243.817 -11910.1 247.389 69.9412 224.702 -13395.1 GPRESSURE: 1780300 163.701 90.0738 -142.937 23.3934 641.14 137.209 -99.9717 134.413 -1229.76 PRESSAVG: 1780300 600.922 42.7736 54.0918 42.7736 564.205 62.5221 69.2751 45.9229 -1226.15 GPRESSAVG: 1780300 593.132 41.8929 58.5376 41.5337 558.4 57.7213 80.7961 50.1253 -1223.21 ENERGY: 1780300 6465.9304 12365.5846 5019.9266 244.7001 -113257.4989 1212.9816 1.8469 0.0000 35520.8689 -52425.6596 311.2118 -87946.5286 -52244.0632 311.6938 -12553.3845 -141.6411 456509.3566 -20.3419 -23.8935 SMD 1780400 -17.2914 -3.75484 -12.428 0 -0 0.678622 PRESSURE: 1780400 -11869.6 193.396 252.274 193.396 -12294.7 427.179 263.513 407.132 -13933.3 GPRESSURE: 1780400 384.737 -40.5767 70.6456 -35.6823 384.585 320.02 -41.527 145.33 -1750.13 PRESSAVG: 1780400 716.77 101.955 56.2289 101.955 669.066 121.274 70.8715 100.407 -1347.16 GPRESSAVG: 1780400 713.947 89.7337 54.0997 104.15 667.523 136.968 64.5482 95.9276 -1350.95 ENERGY: 1780400 6408.9061 12403.9928 4982.6218 248.4319 -113255.5373 1189.8657 1.8904 0.0000 35555.3207 -52464.5080 311.5136 -88019.8286 -52282.4238 312.1727 -12699.1965 -326.9370 456806.5765 12.8917 10.1729 SMD 1780500 -16.9087 -3.61282 -12.1257 0 0 -104.659 PRESSURE: 1780500 -11168.7 97.2499 287.642 97.2499 -11471.7 292.922 310.316 277.896 -13267.1 GPRESSURE: 1780500 959.797 -11.2399 75.5339 105.508 613.556 159.726 75.9537 0.308087 -1318.89 PRESSAVG: 1780500 744.785 127.892 123.174 127.892 586.301 172.867 139.52 154.953 -1245.06 GPRESSAVG: 1780500 747.011 128.901 119.927 139.022 585.48 179.64 145.693 147.752 -1247.47 ENERGY: 1780500 6289.4748 12167.3984 5040.8267 245.1389 -112797.4064 1037.6523 3.4093 0.0000 35500.3231 -52513.1831 311.0318 -88013.5062 -52326.3141 311.3885 -11969.1956 84.8217 457963.0505 28.6758 28.3392 SMD 1780600 -16.5234 -3.69242 -11.9859 0 0 -153.567 PRESSURE: 1780600 -11809.4 74.6171 80.5366 74.6171 -11205.4 415.326 104.623 401.054 -13351.8 GPRESSURE: 1780600 533.58 58.3873 47.7464 152.901 563.349 187.524 -91.2899 267.15 -1395.1 PRESSAVG: 1780600 550.306 51.1675 116.943 51.1675 626.963 130.944 139.719 118.348 -1201.83 GPRESSAVG: 1780600 550.224 50.9482 118.756 54.1279 630.713 116.494 136.886 138.159 -1206.37 ENERGY: 1780600 6429.9962 12384.0640 5019.8984 231.4561 -113438.1820 1486.5518 2.6498 0.0000 35359.5243 -52524.0415 309.7982 -87883.5658 -52335.6021 311.0047 -12122.2473 -99.3890 456940.4233 -8.1868 -8.4780 SMD 1780700 -16.2754 -4.04204 -11.8144 0 0 -213.497 PRESSURE: 1780700 -11126 351.568 67.483 351.568 -11285.2 112.724 90.1522 99.6419 -13034.3 GPRESSURE: 1780700 1127.27 256.794 209.075 294.597 543.703 138.156 88.7182 81.9089 -1000.86 PRESSAVG: 1780700 672.964 -16.7585 69.2307 -16.7585 538.263 222.991 94.2548 208.132 -1256.18 GPRESSAVG: 1780700 673.348 -10.3062 59.5776 -27.8098 538.634 220.459 99.676 206.116 -1252.21 ENERGY: 1780700 6399.6228 12308.0712 4991.5626 261.0624 -113351.5344 1424.4014 2.0069 0.0000 35445.8290 -52518.9780 310.5543 -87964.8070 -52334.3410 311.2392 -11815.1552 223.3679 457598.2906 -14.9836 -13.4100 SMD 1780800 -16.6453 -4.44123 -12.3494 0 0 -27.9947 PRESSURE: 1780800 -11871.1 -266.43 297.762 -266.43 -11792.6 44.3773 325.105 28.9679 -13386.5 GPRESSURE: 1780800 426.383 -65.412 299.475 -170.744 503.587 234.394 327.114 11.3426 -1421.67 PRESSAVG: 1780800 688.287 106.623 159.775 106.623 615.587 151.293 184.884 139.937 -1313.51 GPRESSAVG: 1780800 681.529 111.4 172.037 105.449 620.104 161.878 178.253 127.86 -1306.79 ENERGY: 1780800 6408.3815 12344.9507 5026.3942 243.1483 -113609.8582 1385.9903 3.8801 0.0000 35663.9002 -52533.2130 312.4649 -88197.1132 -52345.9957 311.1962 -12350.0529 -163.8999 456399.3789 -3.2112 -1.7191 SMD 1780900 -16.5348 -4.66407 -12.4394 0 -0 2.91753 PRESSURE: 1780900 -11299.2 1.2008 -15.2863 1.2008 -10908.3 -11.1302 3.46875 -27.8998 -13352.4 GPRESSURE: 1780900 896.215 45.7534 5.37063 26.9799 1178.04 -40.8234 -78.7914 65.8132 -1236.56 PRESSAVG: 1780900 624.818 56.8094 13.5785 56.8094 679.43 103.54 39.1295 85.9624 -1260.57 GPRESSAVG: 1780900 626.335 52.4679 19.4212 64.6946 682.345 96.1495 51.9798 98.9956 -1264.55 ENERGY: 1780900 6481.2551 12197.7638 5027.8268 250.0151 -113219.9022 1334.1912 3.1310 0.0000 35354.6776 -52571.0416 309.7557 -87925.7192 -52392.6238 311.4154 -11853.3004 279.2314 455754.2651 14.5581 14.7105 SMD 1781000 -16.4554 -4.45468 -12.0429 0 0 -135.185 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1781000 WRITING COORDINATES TO RESTART FILE AT STEP 1781000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1781000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1781000 -11229.1 104.167 300.833 104.167 -11056.4 397.642 325.919 386.707 -13572.5 GPRESSURE: 1781000 1022.14 48.3806 185.812 15.3059 1094.27 236.953 154.796 381.455 -1411.41 PRESSAVG: 1781000 633.531 67.9131 76.4716 67.9131 701.641 190.963 98.442 177.3 -1288.62 GPRESSAVG: 1781000 638.134 65.3307 70.8501 66.6588 699.843 199.888 85.724 165.124 -1288.46 TIMING: 1781000 CPU: 11961.1, 0.0228965/step Wall: 11961.1, 0.0228965/step, 34.8408 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1781000 6363.0326 12277.5787 4999.0656 236.1643 -113329.8094 1287.7255 4.2207 0.0000 35539.2539 -52622.7682 311.3728 -88162.0221 -52436.6434 310.7093 -11952.7006 235.0006 455901.9139 15.5190 16.5067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1781000 SMD 1781100 -16.8256 -4.22219 -11.6839 0 0 -260.246 PRESSURE: 1781100 -11377.9 55.9544 132.634 55.9544 -12201.5 711.486 157.228 706.808 -13585.9 GPRESSURE: 1781100 675.447 -33.2891 38.242 32.2881 312.851 476.693 149.59 451.763 -1474.68 PRESSAVG: 1781100 644.015 103.095 135.837 103.095 728.001 133.414 162.116 125.429 -1273.51 GPRESSAVG: 1781100 641.229 111.063 141.636 85.3472 720.953 136.13 165.432 117.943 -1273.84 ENERGY: 1781100 6455.6722 12425.3136 5015.0655 242.6306 -113096.9614 981.4266 3.6847 0.0000 35359.4789 -52613.6892 309.7978 -87973.1681 -52426.2328 311.3276 -12388.4433 -162.1290 455958.3735 32.8370 29.4487 SMD 1781200 -17.1689 -4.0837 -11.927 0 0 -176.126 PRESSURE: 1781200 -11338.1 461.285 -221.901 461.285 -11390.5 -94.0769 -205.128 -98.3235 -12967.3 GPRESSURE: 1781200 825.385 438.134 -51.2751 367.061 1276.5 -170.972 -134.829 -53.7618 -669.536 PRESSAVG: 1781200 644.229 107.029 68.0397 107.029 670.083 145.811 89.934 140.987 -1378 GPRESSAVG: 1781200 645.793 91.9825 64.7019 124.992 677.748 148.561 91.8191 149.611 -1384.11 ENERGY: 1781200 6358.9003 12329.3242 5000.8410 247.0996 -113623.9652 1610.6145 2.0069 0.0000 35340.9928 -52734.1858 309.6358 -88075.1787 -52550.9161 311.1827 -11898.6048 477.4502 455302.4453 -21.2306 -20.1911 SMD 1781300 -17.4651 -3.90065 -12.0985 0 0 -116.905 PRESSURE: 1781300 -11606.1 298.938 321.169 298.938 -11650.2 147.772 336.293 148.617 -12583.8 GPRESSURE: 1781300 791.613 56.438 -54.2083 268.057 788.476 -51.1461 205.236 103.155 -807.88 PRESSAVG: 1781300 571.176 157.966 201.32 157.966 623.554 60.219 215.486 58.9427 -1176.3 GPRESSAVG: 1781300 569.257 162.186 192.462 153.25 625.521 58.7566 202.286 62.4557 -1172.52 ENERGY: 1781300 6273.8744 12260.4911 4997.0458 240.3195 -113483.7350 1468.5171 1.6466 0.0000 35408.2165 -52833.6240 310.2248 -88241.8405 -52645.1613 310.6861 -11946.6858 257.4033 456623.3485 6.1423 7.4202 SMD 1781400 -17.8605 -3.60009 -12.1824 0 0 -88.1063 PRESSURE: 1781400 -12084.1 318.68 424.63 318.68 -12501.8 17.6284 447.442 22.6285 -13515.9 GPRESSURE: 1781400 153.449 90.2971 93.3455 220.939 -133.206 102.871 277.361 15.2918 -1404.56 PRESSAVG: 1781400 660.55 69.531 191.707 69.531 493.025 -48.7022 210.812 -46.1623 -1143.92 GPRESSAVG: 1781400 667.072 82.726 184.855 68.1595 488.837 -52.2503 224.966 -47.1032 -1151.12 ENERGY: 1781400 6538.1501 12328.1073 4970.9422 238.4432 -113687.2185 1518.0416 2.3928 0.0000 35249.9081 -52841.2332 308.8378 -88091.1413 -52664.3304 310.1217 -12700.5937 -461.4388 456173.3416 3.2190 1.5950 SMD 1781500 -17.3934 -3.62411 -12.1938 0 0 -84.4798 PRESSURE: 1781500 -11117.4 -160.491 458.255 -160.491 -11638.6 54.9375 468.456 64.0104 -13483.4 GPRESSURE: 1781500 876.825 50.5728 119.142 -110.413 662.146 9.46639 162.087 8.00608 -1315.61 PRESSAVG: 1781500 861.256 66.2614 208.393 66.2614 538.214 2.45229 224.107 8.81829 -1244.01 GPRESSAVG: 1781500 853.194 61.8507 217.829 70.8791 536.273 -5.24727 223.998 16.3963 -1232.63 ENERGY: 1781500 6396.6741 12354.3867 4974.6626 227.1126 -113427.9950 1252.4858 2.2411 0.0000 35477.7706 -52742.6613 310.8342 -88220.4320 -52549.2568 310.7879 -12079.7902 74.4523 457194.0280 51.8187 52.2780 SMD 1781600 -17.1285 -3.91536 -12.4391 0 -0 0.368396 PRESSURE: 1781600 -11077.4 -237.398 39.2823 -237.398 -11584.8 -142.136 50.9776 -145.155 -12772.4 GPRESSURE: 1781600 1021.15 -174.853 50.2213 17.71 973.421 -298.941 55.2421 -326.684 -695.659 PRESSAVG: 1781600 676.54 3.11823 114.534 3.11823 538.509 16.2921 124.759 20.7852 -1252.03 GPRESSAVG: 1781600 682.681 -10.7561 118.48 1.63921 540.38 24.6542 117.795 7.40696 -1258.01 ENERGY: 1781600 6426.9852 12285.1591 5001.9690 247.8079 -113648.6326 1532.2411 2.6574 0.0000 35438.2218 -52713.5911 310.4877 -88151.8129 -52521.0725 310.5829 -11811.5261 432.9695 456363.3995 -12.3265 -11.6484 SMD 1781700 -17.1765 -4.09703 -12.2403 0 0 -69.0417 PRESSURE: 1781700 -11593.7 143.874 208.724 143.874 -12053.4 -14.074 227.285 -21.8573 -13970.5 GPRESSURE: 1781700 528.836 31.1404 342.481 215.205 326.612 -102.732 165.021 -46.0618 -1607.83 PRESSAVG: 1781700 723.552 60.5234 140.065 60.5234 511.818 -111.937 155.766 -117.467 -1229.64 GPRESSAVG: 1781700 723.666 62.331 139.867 67.1195 510.506 -120.957 147.774 -109.99 -1231.45 ENERGY: 1781700 6433.6128 12317.9937 5015.5889 237.8729 -113045.7975 1066.6229 2.5187 0.0000 35147.3273 -52824.2604 307.9390 -87971.5877 -52637.0564 309.7411 -12539.2008 -250.7947 457380.4342 1.9091 0.9078 SMD 1781800 -17.6112 -4.31138 -12.2427 0 0 -68.5295 PRESSURE: 1781800 -11324.4 -127.905 -226.09 -127.905 -11401 -86.5526 -207.063 -102.516 -13067 GPRESSURE: 1781800 1079.88 -223.221 -224.466 -18.0139 732.102 5.09641 86.2848 14.935 -959.342 PRESSAVG: 1781800 728.796 78.3109 68.8268 78.3109 509.966 58.646 88.7781 44.7515 -1152.71 GPRESSAVG: 1781800 730.676 87.6068 66.237 69.0751 503.834 71.2437 98.7253 43.6208 -1147.44 ENERGY: 1781800 6413.1962 12259.3801 4988.7556 249.7271 -113469.2432 1337.8411 3.7626 0.0000 35373.2975 -52843.2831 309.9188 -88216.5806 -52654.5034 309.7359 -11930.7918 284.2132 456328.2503 28.6846 29.0238 SMD 1781900 -17.6517 -4.17944 -12.3412 0 0 -34.6797 PRESSURE: 1781900 -11882.2 -150.033 -15.3272 -150.033 -12010.4 -24.9173 3.60364 -26.8239 -13297.5 GPRESSURE: 1781900 534.471 -83.3064 -62.6435 5.04492 343.404 -122.81 78.6386 -126.452 -1194.72 PRESSAVG: 1781900 678.48 -57.1018 39.5418 -57.1018 579.9 -113.756 60.0666 -124.438 -1305.84 GPRESSAVG: 1781900 678.071 -53.1833 56.1382 -49.4574 577.407 -105.819 60.7048 -125.435 -1308.03 ENERGY: 1781900 6433.2947 12251.5829 5009.9210 240.3693 -113561.2550 1317.3557 2.6003 0.0000 35436.6846 -52869.4465 310.4742 -88306.1311 -52689.8179 309.7971 -12396.6889 -105.6160 455783.0173 -15.8193 -17.5183 SMD 1782000 -17.5474 -4.25453 -12.1531 0 0 -100.373 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1782000 -11504.8 -285.456 213.76 -285.456 -11747.1 -135.651 234.271 -137.882 -13116.3 GPRESSURE: 1782000 619.178 -159.669 128.17 -115.456 599.165 -127.096 10.8708 -154.729 -1001.75 PRESSAVG: 1782000 736.526 35.1763 -4.6954 35.1763 509.896 -119.99 16.6551 -122.8 -1240.47 GPRESSAVG: 1782000 729.356 35.9933 -24.806 43.9189 522.515 -136.781 25.7312 -116.365 -1242.71 TIMING: 1782000 CPU: 11984.1, 0.0229784/step Wall: 11984.1, 0.0229784/step, 34.9591 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1782000 6408.9228 12367.3242 5096.9622 215.9885 -113114.3797 1182.6224 2.2727 0.0000 34972.4460 -52867.8409 306.4068 -87840.2869 -52687.0138 309.5349 -12122.7509 72.1983 456044.3610 1.9852 3.0524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1782000 WRITING COORDINATES TO DCD FILE AT STEP 1782000 WRITING COORDINATES TO RESTART FILE AT STEP 1782000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1782000 FINISHED WRITING RESTART VELOCITIES SMD 1782100 -17.3307 -4.29763 -12.3195 0 0 -42.8973 PRESSURE: 1782100 -10839.3 -235.831 91.6573 -235.831 -11948.9 -248.895 106.134 -248.957 -13247.5 GPRESSURE: 1782100 1176.34 14.6571 -7.12068 -164.223 605.081 -104.454 187.744 15.0258 -1360.4 PRESSAVG: 1782100 747.44 -99.0481 16.4269 -99.0481 414.509 98.1748 32.7625 98.9075 -1137.87 GPRESSAVG: 1782100 753.094 -92.9547 17.0112 -111.682 411.556 103.496 22.2501 109.756 -1139.19 ENERGY: 1782100 6388.6065 12319.4671 5069.1123 244.3478 -113230.6513 1093.9256 1.7865 0.0000 35195.2793 -52918.1262 308.3591 -88113.4055 -52729.7443 309.3873 -12011.9044 140.3427 455318.4733 8.0252 8.4875 SMD 1782200 -16.9313 -4.83764 -12.2753 0 0 -58.5893 PRESSURE: 1782200 -11293.5 -342.858 -202.621 -342.858 -11786.9 167.567 -198.6 175.648 -12817.2 GPRESSURE: 1782200 902.646 -68.3487 -49.7708 -206.43 473.446 119.924 115.568 126.773 -912.204 PRESSAVG: 1782200 803.327 -16.4741 52.1867 -16.4741 474.886 80.5513 59.8944 84.7449 -1217.23 GPRESSAVG: 1782200 803.365 -30.4009 65.3296 -19.3483 467.732 75.8223 64.803 65.1863 -1213.99 ENERGY: 1782200 6365.2231 12185.0107 5057.4814 232.9868 -113323.2888 1128.0821 1.3294 0.0000 35449.5287 -52903.6466 310.5867 -88353.1753 -52714.8388 309.4287 -11965.8870 154.6292 454717.9547 20.3264 19.0350 SMD 1782300 -16.6189 -5.15515 -11.9036 0 0 -188.077 PRESSURE: 1782300 -11499.4 -178.622 246.353 -178.622 -11836.5 -41.805 257.032 -36.7057 -13420.6 GPRESSURE: 1782300 428.967 -64.7828 114.636 -110.671 272.032 -80.8532 137.112 -3.93236 -1701.66 PRESSAVG: 1782300 731.439 -71.2117 -7.51541 -71.2117 404.701 25.7963 1.94952 34.1297 -1208.25 GPRESSAVG: 1782300 731.987 -69.3988 -11.6571 -61.3916 406.764 22.7338 -2.53164 35.4367 -1202.55 ENERGY: 1782300 6356.7562 12206.1217 5042.8488 248.4116 -113130.7208 900.9186 1.4548 0.0000 35414.4077 -52959.8014 310.2790 -88374.2090 -52767.4350 310.1097 -12252.1709 -333.5553 454990.5337 -24.0375 -21.2651 SMD 1782400 -16.8005 -4.62557 -11.7791 0 0 -231.679 PRESSURE: 1782400 -11180.4 -195.372 122.166 -195.372 -11816.3 -63.2053 126.329 -61.4875 -12970.2 GPRESSURE: 1782400 651.428 -58.9609 36.1416 -6.7436 478.811 -113.038 49.8868 27.2705 -928.542 PRESSAVG: 1782400 695.881 13.409 97.3847 13.409 384.74 -3.9067 105.165 -0.810989 -1065.52 GPRESSAVG: 1782400 690.201 17.8916 87.2229 7.71377 396.724 -0.362136 103.431 -1.22284 -1066.86 ENERGY: 1782400 6416.9749 12124.5553 5045.5513 236.0061 -113289.0027 1196.1055 0.6690 0.0000 35339.7792 -52929.3614 309.6252 -88269.1406 -52735.4876 309.5569 -11988.9849 67.2320 455191.2790 5.0324 6.6874 SMD 1782500 -17.1138 -4.01841 -11.8135 0 0 -220.07 PRESSURE: 1782500 -11218.4 -355.17 -64.3485 -355.17 -11869.1 179.157 -50.927 185.746 -13781.3 GPRESSURE: 1782500 456.976 -17.312 112.529 -100.799 499.758 -31.102 -31.7516 18.3496 -1515.43 PRESSAVG: 1782500 713.051 -17.057 -27.6341 -17.057 459.212 -33.7279 -19.1548 -31.571 -1231.6 GPRESSAVG: 1782500 715.839 -17.7251 -17.651 -23.8588 460.107 -25.2392 -14.2707 -36.1005 -1228.55 ENERGY: 1782500 6416.9851 12317.7223 5006.8847 245.3439 -113323.9488 1231.7008 0.9777 0.0000 35224.1635 -52880.1709 308.6122 -88104.3344 -52688.1252 309.5614 -12289.6126 -186.2325 455354.8763 -19.7782 -17.5355 SMD 1782600 -16.8061 -3.80693 -11.6285 0 0 -284.674 PRESSURE: 1782600 -12014.2 5.64682 283.101 5.64682 -11564.8 87.459 298.261 97.865 -13532.6 GPRESSURE: 1782600 554.278 74.7049 375.623 -1.16297 948.532 -36.6591 148.235 72.3165 -1294.88 PRESSAVG: 1782600 585.005 -35.5763 54.8446 -35.5763 608.515 -16.0188 69.6721 -9.27151 -1199.71 GPRESSAVG: 1782600 593.668 -43.1385 59.1417 -31.4559 605.652 -22.6106 62.8933 -9.62779 -1204.51 ENERGY: 1782600 6442.6416 12324.6672 5025.7170 239.2407 -113443.1786 1136.5384 1.6070 0.0000 35276.8852 -52995.8815 309.0741 -88272.7667 -52807.4780 309.4334 -12370.5578 69.3100 456459.1933 -2.0639 -1.7288 SMD 1782700 -16.8078 -4.08826 -12.3932 0 0 -19.391 PRESSURE: 1782700 -11751.2 156.489 176.069 156.489 -12003.2 -137.598 177.553 -129.337 -13728.3 GPRESSURE: 1782700 790.881 -55.7315 98.7474 212.744 906.843 -326.564 221.491 -105.004 -1330.3 PRESSAVG: 1782700 622.038 8.59385 107.104 8.59385 557.443 2.54959 115.952 11.7067 -1217.08 GPRESSAVG: 1782700 613.454 14.2196 96.2962 13.3373 559.487 -6.54008 129.911 19.2825 -1216.66 ENERGY: 1782700 6322.1406 12267.4558 5044.4014 244.7677 -113769.3295 1561.9820 0.8111 0.0000 35291.6190 -53036.1518 309.2032 -88327.7708 -52849.2720 309.2924 -12494.2474 122.4737 455707.1461 -12.5332 -14.5716 SMD 1782800 -17.263 -4.03188 -12.877 0 -0 148.329 PRESSURE: 1782800 -11300.6 -104.664 523.627 -104.664 -12294.8 -21.5659 528.097 -16.6182 -12872.2 GPRESSURE: 1782800 1116.62 56.9184 396.4 7.32674 455.693 -110.631 292.114 -83.4203 -957.968 PRESSAVG: 1782800 634.683 81.0666 138.874 81.0666 645.327 -43.9588 141.164 -36.6421 -1228.83 GPRESSAVG: 1782800 632.069 80.9849 148.085 82.1741 641.287 -36.0502 126.959 -42.4816 -1240.11 ENERGY: 1782800 6344.2595 12443.8669 4961.5829 249.1721 -113406.1603 1222.0277 1.5379 0.0000 35188.9740 -52994.7393 308.3039 -88183.7133 -52808.6215 309.9031 -12155.9003 204.7830 456275.0737 17.0590 11.0805 SMD 1782900 -17.7522 -3.6883 -12.9431 0 -0 170.96 PRESSURE: 1782900 -11413.7 -166.417 -107.473 -166.417 -11884.5 28.9127 -106.65 35.0833 -13309.2 GPRESSURE: 1782900 625.062 -275.71 -98.3545 -178.671 354.05 -145.549 31.5478 -59.8869 -1363.03 PRESSAVG: 1782900 625.573 79.8991 89.624 79.8991 659.121 -52.2821 91.2522 -46.3133 -1175.95 GPRESSAVG: 1782900 623.676 75.6849 87.77 82.6829 645.803 -48.1199 92.4504 -41.2874 -1168.81 ENERGY: 1782900 6379.9359 12245.4078 5035.9333 253.3709 -113251.1468 1208.3949 1.3607 0.0000 35195.3973 -52931.3460 308.3602 -88126.7433 -52740.1385 309.2315 -12202.4609 -127.9735 456568.7763 36.2479 33.5549 SMD 1783000 -17.4875 -3.46703 -12.5371 0 -0 29.5635 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1783000 -11714.8 -238.037 22.3185 -238.037 -11647.9 431.245 30.0683 433.957 -12840.6 GPRESSURE: 1783000 524.578 -289.578 197.091 -119.754 594.701 261.633 -22.6966 135.121 -1147.84 PRESSAVG: 1783000 518.117 56.8341 40.673 56.8341 626.961 -1.95126 44.6917 4.3392 -1221.27 GPRESSAVG: 1783000 518.189 58.3623 36.8666 52.5521 633.33 -2.25291 40.5187 -3.67507 -1219.65 TIMING: 1783000 CPU: 12007, 0.0229566/step Wall: 12007, 0.0229566/step, 34.9195 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1783000 6476.7200 12313.6622 4988.0851 252.7574 -113476.4202 1343.9728 2.1036 0.0000 35214.0404 -52885.0788 308.5235 -88099.1192 -52706.1488 309.6655 -12067.7450 -9.5217 456624.3846 -25.3978 -22.7113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1783000 WRITING COORDINATES TO DCD FILE AT STEP 1783000 WRITING COORDINATES TO RESTART FILE AT STEP 1783000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1783000 FINISHED WRITING RESTART VELOCITIES SMD 1783100 -17.1962 -3.99882 -12.5661 0 -0 39.2758 PRESSURE: 1783100 -10702.1 258.262 41.0583 258.262 -11293.8 -14.1811 49.3771 -16.4218 -12489.2 GPRESSURE: 1783100 1228.46 361.399 185.799 50.4231 1066.64 265.707 309.288 62.8608 -626.635 PRESSAVG: 1783100 702.602 30.0436 32.9535 30.0436 552.02 104.243 40.5869 103.58 -1182.61 GPRESSAVG: 1783100 701.244 29.3264 35.8674 32.5311 555.224 99.3976 48.143 112.779 -1180.35 ENERGY: 1783100 6537.2973 12276.6566 5023.1382 249.7824 -113473.4136 1419.6852 1.6285 0.0000 35103.2561 -52861.9692 307.5529 -87965.2253 -52685.4007 309.8579 -11495.0259 556.1532 455829.2460 24.0056 25.3738 SMD 1783200 -17.293 -4.00511 -12.4428 0 0 -3.88122 PRESSURE: 1783200 -11080.1 134.895 -478.793 134.895 -11380.3 73.04 -464.243 72.5097 -12939.1 GPRESSURE: 1783200 816.585 55.846 -300.022 25.7864 886.539 219.968 -92.2256 220.505 -1107.67 PRESSAVG: 1783200 635.847 56.9601 36.65 56.9601 503.805 27.8193 46.8794 25.7428 -1129.07 GPRESSAVG: 1783200 642.958 62.6513 35.7581 58.1684 502.877 31.4063 50.7697 33.8572 -1136.14 ENERGY: 1783200 6502.1557 12253.9461 5002.8212 265.2891 -113188.8715 1173.0764 1.6434 0.0000 35079.7000 -52910.2394 307.3465 -87989.9394 -52730.3430 309.9700 -11799.8256 198.4853 455466.1852 3.5260 3.2329 LDB: ============= START OF LOAD BALANCING ============== 12019.2 LDB: ============== END OF LOAD BALANCING =============== 12019.2 SMD 1783300 -17.4243 -3.57256 -12.4125 0 0 -14.7649 PRESSURE: 1783300 -11484.5 -252.315 -197.441 -252.315 -11995.4 -215.639 -181.193 -219.463 -13194 GPRESSURE: 1783300 553.796 -22.3863 65.3436 -231.041 92.9479 -12.4239 118.432 139.239 -1176.25 PRESSAVG: 1783300 759.805 -22.9157 94.0357 -22.9157 355.425 49.2425 110.991 45.7208 -1133.88 GPRESSAVG: 1783300 765.537 -17.5344 93.5804 -20.1736 357.912 55.6644 108.283 36.7946 -1127.26 ENERGY: 1783300 6458.1251 12306.5659 5089.5678 257.6218 -113346.0246 1095.5687 3.2668 0.0000 35297.7091 -52837.5995 309.2566 -88135.3086 -52643.9882 309.5999 -12224.6363 -176.5027 456150.1176 -6.2150 -1.2692 LDB: ============= START OF LOAD BALANCING ============== 12021.5 LDB: TIME 12021.5 LOAD: AVG 1.50567 MAX 1.54802 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22329 LDB: TIME 12021.5 LOAD: AVG 1.50567 MAX 1.54802 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22329 LDB: ============== END OF LOAD BALANCING =============== 12021.5 SMD 1783400 -17.1999 -3.41623 -12.6007 0 -0 50.2541 PRESSURE: 1783400 -11890.8 -102.685 -13.2014 -102.685 -12380.9 105.015 -1.14709 102.45 -13131.3 GPRESSURE: 1783400 270.53 3.56981 178.337 -180.961 -4.4784 239.504 90.3418 156.728 -856.327 PRESSAVG: 1783400 772.812 -61.0382 96.608 -61.0382 426.852 -52.472 111.22 -56.2924 -1188.44 GPRESSAVG: 1783400 770.575 -65.9501 99.1762 -61.9927 426.933 -49.5162 116.384 -47.7792 -1179.27 ENERGY: 1783400 6471.7886 12250.7921 5019.6305 264.4190 -113331.4324 1174.9036 3.2829 0.0000 35434.7261 -52711.8896 310.4570 -88146.6157 -52521.1695 310.5877 -12467.6723 -196.7584 456339.7454 3.7419 6.0805 SMD 1783500 -17.0866 -3.76348 -12.4322 0 0 -8.63141 PRESSURE: 1783500 -11726.5 -206.339 -146.258 -206.339 -12254.3 -27.4062 -134.493 -20.7258 -13640.6 GPRESSURE: 1783500 716.203 -127.656 207.202 -127.779 94.5794 -79.5177 103.47 175.612 -1330.53 PRESSAVG: 1783500 668.718 -10.3715 -27.3618 -10.3715 591.76 47.936 -16.0622 50.6377 -1099.78 GPRESSAVG: 1783500 669.554 -7.65872 -24.3718 -13.6353 593.392 45.2072 -17.1881 40.3461 -1115.99 ENERGY: 1783500 6508.8742 12296.2881 5053.4930 252.2738 -113128.7432 978.6153 2.2775 0.0000 35301.0392 -52735.8821 309.2858 -88036.9213 -52553.5330 310.4353 -12540.4367 -173.2504 456655.8744 53.5666 48.9839 SMD 1783600 -16.8281 -3.67763 -12.2889 0 0 -58.7408 PRESSURE: 1783600 -11347.7 -276.589 39.1983 -276.589 -11424.2 -2.44944 51.8848 3.74287 -13348.9 GPRESSURE: 1783600 949.962 -111.203 118.106 -159.784 816.782 -12.9394 236.68 101.687 -893.834 PRESSAVG: 1783600 742.44 -69.5945 6.27364 -69.5945 532.324 -92.0623 18.213 -85.5943 -1287.45 GPRESSAVG: 1783600 739.463 -71.5251 10.5014 -71.3652 531.182 -100.743 8.58099 -76.4365 -1282.05 ENERGY: 1783600 6389.3904 12289.4409 5037.5817 266.5937 -113548.8750 1373.5189 1.3819 0.0000 35386.6673 -52804.3001 310.0360 -88190.9674 -52616.6575 310.1982 -12040.2482 290.9699 455151.9454 -4.2300 -3.8013 SMD 1783700 -17.0017 -3.59798 -12.4191 0 0 -13.848 PRESSURE: 1783700 -10889.2 -316.839 64.6311 -316.839 -11676.3 -20.9585 78.5846 -11.2798 -12519.5 GPRESSURE: 1783700 1367.6 -243.549 33.0042 23.2097 825.7 54.6455 151.799 87.1845 -703.055 PRESSAVG: 1783700 603.2 27.514 74.7802 27.514 539.394 -108.761 89.4557 -98.8606 -1193.7 GPRESSAVG: 1783700 604.836 28.536 68.2116 40.1031 534.673 -111.634 91.3526 -93.3811 -1197.67 ENERGY: 1783700 6403.2967 12248.4351 4954.7620 242.5160 -113415.1062 1338.1770 2.4973 0.0000 35393.1371 -52832.2851 310.0927 -88225.4222 -52644.5175 310.1942 -11694.9803 496.7486 456070.2798 -17.0338 -19.3860 SMD 1783800 -17.0787 -3.80338 -12.4017 0 0 -20.2485 PRESSURE: 1783800 -11717.5 -28.9151 126.107 -28.9151 -12203.2 -12.3687 141.574 -2.85782 -14108.6 GPRESSURE: 1783800 535.311 49.294 148.882 -15.1993 284.874 -76.9197 342.297 -48.0774 -2076.28 PRESSAVG: 1783800 735.062 157.51 62.9153 157.51 598.716 9.05244 77.9799 18.1645 -1230.2 GPRESSAVG: 1783800 730.431 151.73 60.8317 145.809 606.462 1.4803 81.1301 10.5049 -1233.21 ENERGY: 1783800 6400.3514 12250.2300 5013.5442 257.0382 -113292.3672 848.8292 3.6570 0.0000 35684.1043 -52834.6130 312.6419 -88518.7172 -52642.9047 310.7625 -12676.4274 -418.6999 457009.8489 34.5264 34.5600 SMD 1783900 -17.275 -3.61768 -12.5842 0 -0 42.7992 PRESSURE: 1783900 -11442.9 -292.875 131.703 -292.875 -11731.1 35.4859 144.328 42.339 -13553.2 GPRESSURE: 1783900 411.825 -171.442 132.954 -90.4053 555.079 44.6091 -77.3572 179.062 -1691.87 PRESSAVG: 1783900 718.99 -22.2833 14.4861 -22.2833 581.941 43.6841 27.7315 51.2124 -1255.21 GPRESSAVG: 1783900 718.149 -17.0605 14.27 -29.5546 573.271 55.329 27.8963 47.4494 -1245.74 ENERGY: 1783900 6440.6961 12293.7708 5031.0282 261.1303 -113563.5564 1195.9507 3.8011 0.0000 35422.2580 -52914.9213 310.3478 -88337.1793 -52734.2196 310.9396 -12242.4034 -241.6551 456345.6040 15.2391 15.2276 SMD 1784000 -17.3466 -3.65587 -12.302 0 0 -55.5894 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1784000 -10837.7 -85.6639 260.007 -85.6639 -11761.9 46.1725 276.899 49.7137 -12852.8 GPRESSURE: 1784000 846.501 -114.956 203.139 107.365 426.215 -113.457 105.077 2.21358 -1165.97 PRESSAVG: 1784000 708.14 -13.6821 135.99 -13.6821 487.668 105.177 150.975 111.547 -1326.07 GPRESSAVG: 1784000 711.013 -18.4326 136.177 -0.484919 501.424 112.509 146.929 109.444 -1330.19 TIMING: 1784000 CPU: 12029.9, 0.0229355/step Wall: 12029.9, 0.0229355/step, 34.8811 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1784000 6450.1974 12342.2606 5074.2441 242.5665 -113701.0769 1469.7137 3.2093 0.0000 35247.4575 -52871.4278 308.8163 -88118.8852 -52684.7234 310.0121 -11817.4416 35.5826 456453.9704 -43.4219 -39.2500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1784000 WRITING COORDINATES TO DCD FILE AT STEP 1784000 WRITING COORDINATES TO RESTART FILE AT STEP 1784000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1784000 FINISHED WRITING RESTART VELOCITIES SMD 1784100 -17.3594 -3.55695 -12.6161 0 -0 53.1951 PRESSURE: 1784100 -12121 297.065 -95.8555 297.065 -11856.1 369.077 -84.9868 381.196 -13623.8 GPRESSURE: 1784100 338.747 226.983 -123.103 114.885 456.296 298.535 -123.86 112.608 -1528.31 PRESSAVG: 1784100 758.554 101.954 35.0911 101.954 565.717 91.2082 47.9006 95.9831 -1297.59 GPRESSAVG: 1784100 766.821 104.912 38.1114 96.3335 563.333 87.8389 51.5067 86.8295 -1292.89 ENERGY: 1784100 6472.7818 12182.9188 5065.5877 251.2392 -113480.5344 1239.2772 2.8860 0.0000 35395.3860 -52870.4577 310.1124 -88265.8437 -52682.3097 309.6576 -12533.6117 -244.4241 456317.9985 8.8947 12.4210 SMD 1784200 -17.473 -3.62784 -12.179 0 0 -98.995 PRESSURE: 1784200 -11369.5 491.047 120.666 491.047 -12506 539.209 128.311 550.072 -13369.9 GPRESSURE: 1784200 858.449 231.233 108.916 303.719 406.588 253.641 -36.5904 182.542 -1285.44 PRESSAVG: 1784200 644.453 116.877 74.4258 116.877 540.489 150.46 82.2555 160.862 -1227.24 GPRESSAVG: 1784200 649.583 108.338 72.0268 121.405 528.335 142.233 77.6723 164.429 -1222.82 ENERGY: 1784200 6474.0722 12303.5849 5021.4763 236.4430 -113424.9146 1139.8694 1.1798 0.0000 35344.2033 -52904.0856 309.6639 -88248.2889 -52713.4019 309.8614 -12415.1342 -6.8023 456653.9308 -14.0976 -14.9664 SMD 1784300 -17.5346 -3.81889 -12.2861 0 0 -62.1624 PRESSURE: 1784300 -11667.7 -109.024 -494.544 -109.024 -12457.7 251.644 -480.109 256.681 -13208.5 GPRESSURE: 1784300 660.353 -95.3436 -462.596 -104.197 468.874 -31.1476 -155.886 0.314299 -1035.97 PRESSAVG: 1784300 741.065 -0.725061 -8.13698 -0.725061 487.911 77.6992 3.57406 86.2516 -1170.49 GPRESSAVG: 1784300 724.085 13.9684 -11.985 2.28413 496.932 87.6667 16.7032 86.5314 -1175.79 ENERGY: 1784300 6395.9063 12272.4758 5022.6382 257.7551 -113689.7906 1327.2153 1.6958 0.0000 35462.2994 -52949.8047 310.6986 -88412.1041 -52756.8154 310.3787 -12444.6090 31.0846 456305.6739 19.4970 15.0767 SMD 1784400 -17.4882 -3.51965 -12.6217 0 -0 54.0792 PRESSURE: 1784400 -11579.2 13.0383 224.119 13.0383 -11763.7 541.733 235.038 558.429 -13978.9 GPRESSURE: 1784400 883.402 58.0297 308.837 -18.9962 820.891 172.36 310.919 121.989 -1492.83 PRESSAVG: 1784400 763.969 14.5577 47.5507 14.5577 504.594 158.543 59.7371 166.471 -1311.39 GPRESSAVG: 1784400 759.284 10.3733 59.2909 10.5787 513.09 149.143 56.0317 162.852 -1308.68 ENERGY: 1784400 6459.0233 12169.3655 5050.4653 247.8050 -113709.7799 1389.0254 2.3818 0.0000 35350.3147 -53041.3989 309.7175 -88391.7136 -52850.6390 309.7735 -12440.5842 70.4866 455678.8927 -14.2765 -12.1032 SMD 1784500 -17.012 -3.58612 -12.3976 0 0 -24.097 PRESSURE: 1784500 -11735.1 -235.547 -261.063 -235.547 -11243.4 10.5716 -246.809 18.2268 -14254.1 GPRESSURE: 1784500 612.421 -75.4113 -9.48119 -69.9567 700.72 -40.9618 -104.681 -46.8063 -1832.81 PRESSAVG: 1784500 756.242 -13.0672 1.79465 -13.0672 696.404 121.574 15.5132 132.508 -1424.54 GPRESSAVG: 1784500 762.677 -11.21 -4.18447 -21.1313 677.425 124.386 12.5692 149.078 -1423.92 ENERGY: 1784500 6448.3017 12233.3436 5009.7865 257.5946 -113660.7935 1154.7451 3.2579 0.0000 35493.1002 -53060.6640 310.9685 -88553.7642 -52869.0434 310.1674 -12410.8535 -173.2218 456884.5545 9.3694 5.3949 SMD 1784600 -16.8486 -3.54695 -12.3218 0 0 -50.8047 PRESSURE: 1784600 -10643 37.8961 -155.417 37.8961 -11225.2 60.2067 -147.109 70.9771 -13060.9 GPRESSURE: 1784600 1211.32 144.66 -52.5216 100.747 872.699 8.27505 8.52362 -5.11368 -1162.75 PRESSAVG: 1784600 712.489 -23.0117 -28.9048 -23.0117 704.568 74.2622 -13.5057 87.4461 -1356.89 GPRESSAVG: 1784600 715.565 -28.7825 -29.3391 -8.25995 708.431 76.9382 -15.2259 85.7386 -1368.03 ENERGY: 1784600 6378.4959 12287.4834 5015.0292 244.2507 -113752.5921 1445.4395 3.0117 0.0000 35331.7974 -53047.0843 309.5552 -88378.8817 -52862.9112 310.0121 -11643.0465 307.0892 455639.2294 20.0560 18.6567 SMD 1784700 -16.6945 -3.84283 -12.5528 0 -0 29.1147 PRESSURE: 1784700 -11006.8 128.526 -249.613 128.526 -11355.9 423.877 -242.575 424.631 -13805.4 GPRESSURE: 1784700 1169.2 -70.1953 -68.6977 -42.8026 649.072 241.312 -41.3372 289.75 -1575.5 PRESSAVG: 1784700 753.563 26.0768 -61.4513 26.0768 650.259 109.864 -51.9804 117.123 -1369.32 GPRESSAVG: 1784700 751.094 30.482 -59.0453 12.8874 655.756 115.296 -44.4512 112.231 -1365.63 ENERGY: 1784700 6480.3430 12207.9664 5009.3597 239.5565 -113898.1138 1494.9162 2.2164 0.0000 35489.4741 -52974.2815 310.9367 -88463.7556 -52787.5428 310.1843 -12056.0348 80.9249 454853.4356 11.5012 13.7404 SMD 1784800 -16.9597 -4.04088 -12.8345 0 -0 126.612 PRESSURE: 1784800 -11309.7 110.771 155.789 110.771 -11990.8 140.492 162.281 150.441 -14401.9 GPRESSURE: 1784800 683.701 128.846 82.5731 107.537 100.701 98.455 76.7863 -107.064 -2244.1 PRESSAVG: 1784800 708.006 81.0912 12.6366 81.0912 598.897 84.4587 20.4665 90.6598 -1224.37 GPRESSAVG: 1784800 708.788 74.9026 8.5409 92.8171 601.873 88.6506 22.1872 81.4491 -1223.3 ENERGY: 1784800 6453.8314 12436.4083 4971.2067 243.7897 -113364.5647 1060.8905 2.3502 0.0000 35282.1698 -52913.9182 309.1204 -88196.0880 -52729.1769 310.4829 -12567.4639 -486.5676 455804.7205 27.5109 29.1212 SMD 1784900 -17.5698 -3.79921 -12.6419 0 -0 59.3642 PRESSURE: 1784900 -11561.2 -99.0903 194.822 -99.0903 -11818.9 167.285 211.629 168.835 -13459.6 GPRESSURE: 1784900 1006.75 10.7989 174.863 143.111 392.487 5.68113 33.4962 69.8952 -1255.35 PRESSAVG: 1784900 768.008 3.46304 -56.9685 3.46304 568.884 125.708 -46.0293 132.941 -1415.02 GPRESSAVG: 1784900 775.721 6.90311 -57.1752 7.40626 573.522 109.512 -42.5584 144.356 -1418.03 ENERGY: 1784900 6320.3639 12408.6467 4992.3281 229.1836 -113692.5014 1282.4722 3.6300 0.0000 35415.8394 -53040.0375 310.2916 -88455.8770 -52852.2283 309.9009 -12279.9113 47.9620 455544.6086 -26.0429 -22.9304 SMD 1785000 -17.6057 -3.46742 -12.6671 0 -0 67.7632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1785000 -11599 -159.332 -497.894 -159.332 -11872.8 232.94 -481.766 226.682 -13186 GPRESSURE: 1785000 985.522 33.1059 -400.591 -112.256 542.797 231.22 -212.224 68.652 -1040.72 PRESSAVG: 1785000 730.074 67.1807 -5.84388 67.1807 512.014 79.0411 11.706 77.6624 -1207.4 GPRESSAVG: 1785000 722.295 71.2233 -6.75643 52.6288 507.495 88.8486 10.55 72.9807 -1204.48 TIMING: 1785000 CPU: 12053, 0.023011/step Wall: 12053, 0.023011/step, 34.9895 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1785000 6369.3130 12220.4990 5086.3655 230.6960 -113729.1394 1378.5809 3.7815 0.0000 35325.8841 -53114.0194 309.5034 -88439.9035 -52925.6514 309.7647 -12219.2930 162.5339 454539.3653 11.5614 8.4379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1785000 WRITING COORDINATES TO DCD FILE AT STEP 1785000 WRITING COORDINATES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART VELOCITIES SMD 1785100 -17.3207 -3.43905 -13.0495 0 -0 200.271 PRESSURE: 1785100 -11177.3 -79.7801 -362.733 -79.7801 -11727.7 -10.1126 -353.188 -7.41394 -13291.6 GPRESSURE: 1785100 1014.44 -90.8954 -15.9076 -7.88641 739.068 -21.1689 -256.293 -199.07 -942.985 PRESSAVG: 1785100 762.128 83.4138 -152.282 83.4138 602.888 13.547 -141.026 12.5295 -1369.23 GPRESSAVG: 1785100 758.689 83.5436 -152.227 84.3114 597.19 13.6141 -149.144 7.42012 -1364.39 ENERGY: 1785100 6434.3873 12329.7517 5028.1028 226.9352 -113702.3605 1253.5042 1.8876 0.0000 35284.1540 -53143.6377 309.1378 -88427.7917 -52956.0332 309.4682 -12065.5521 270.1757 454898.7227 -1.4040 -2.8363 SMD 1785200 -16.89 -3.51227 -12.7226 0 -0 86.3744 PRESSURE: 1785200 -11256.3 57.597 -151.452 57.597 -11679.4 -34.8011 -145.534 -23.5923 -13194.2 GPRESSURE: 1785200 993.388 -49.6232 80.4098 35.976 697.703 -144.677 -66.8289 59.9227 -1332.03 PRESSAVG: 1785200 779.42 99.827 -63.9912 99.827 570.331 -66.0888 -55.2667 -59.7853 -1360.69 GPRESSAVG: 1785200 766.151 92.9531 -63.9453 114.966 574.206 -69.1881 -59.2785 -57.3323 -1361.17 ENERGY: 1785200 6425.4372 12310.4098 4988.3670 224.7013 -113657.3071 1378.7720 1.7364 0.0000 35235.4002 -53092.4833 308.7107 -88327.8835 -52909.6914 309.4669 -12043.3360 119.6872 455451.3941 -3.6450 -6.9383 SMD 1785300 -17.2831 -3.90177 -12.5665 0 -0 31.7844 PRESSURE: 1785300 -11786 178.063 -36.2492 178.063 -11883.1 224.296 -32.8264 235.741 -13410.7 GPRESSURE: 1785300 448.584 208.066 -62.8965 99.5523 451.162 382.125 18.2491 286.008 -1530 PRESSAVG: 1785300 776.914 134.748 -96.4646 134.748 691.945 -28.2331 -90.125 -14.7259 -1464.95 GPRESSAVG: 1785300 793.762 140.859 -101.756 123.407 684.058 -28.1279 -73.6314 -11.8347 -1465.95 ENERGY: 1785300 6535.0800 12230.8281 5003.2160 241.5915 -113747.4767 1410.0332 1.6202 0.0000 35229.1166 -53095.9911 308.6556 -88325.1077 -52913.8715 309.0196 -12359.9139 -210.0831 456036.7612 1.3037 3.9557 SMD 1785400 -17.526 -4.21485 -12.0781 0 0 -138.238 PRESSURE: 1785400 -10723.9 242.969 92.0065 242.969 -11079.5 -68.9095 93.8773 -51.9734 -13291.2 GPRESSURE: 1785400 1193.3 494.261 -163.23 444.879 989.355 -188.116 -141.619 -36.1297 -1238.99 PRESSAVG: 1785400 753.535 173.75 -61.6231 173.75 638.531 49.1816 -60.5449 63.4226 -1388.06 GPRESSAVG: 1785400 757.465 181.977 -50.5294 173.952 642.275 53.746 -81.3264 58.4339 -1388.52 ENERGY: 1785400 6360.3690 12194.3776 4980.5147 252.5489 -113561.7232 1327.1255 2.4070 0.0000 35382.4862 -53061.8943 309.9993 -88444.3805 -52873.5611 308.8673 -11698.2134 314.5555 455311.7392 1.3367 3.7386 SMD 1785500 -17.3695 -4.42691 -12.4376 0 0 -13.701 PRESSURE: 1785500 -11536.7 -135.655 -182.636 -135.655 -12196.3 140.373 -178.128 145.815 -14271.4 GPRESSURE: 1785500 468.041 24.8389 -223.869 73.8955 495.996 213.343 -160.562 133.958 -1817.67 PRESSAVG: 1785500 735.302 96.6984 -107.17 96.6984 694.143 95.1928 -103.861 105.656 -1376.19 GPRESSAVG: 1785500 733.519 88.0973 -112.968 93.6527 694.493 89.6354 -99.1246 107.543 -1375.52 ENERGY: 1785500 6551.3776 12321.2675 4930.7978 235.9186 -113528.3460 1241.2826 1.6141 0.0000 35216.2259 -53029.8620 308.5427 -88246.0879 -52847.3018 309.7063 -12668.1482 -284.5446 456158.6359 17.7512 17.4978 SMD 1785600 -17.1484 -4.51987 -12.1593 0 0 -110.724 PRESSURE: 1785600 -11641.7 -430.066 -227.09 -430.066 -11727.8 -27.1426 -214.526 -18.7984 -13926.8 GPRESSURE: 1785600 479.897 -208.483 -69.66 -140.467 651.705 -48.8951 -219.868 134.287 -1473.71 PRESSAVG: 1785600 752.384 59.8015 -10.4015 59.8015 635.597 -10.8502 -4.57307 -2.82641 -1428.95 GPRESSAVG: 1785600 756.773 57.6253 -11.6926 61.5819 637.934 -6.83419 6.63457 3.71092 -1427.23 ENERGY: 1785600 6439.8964 12367.6314 5027.4550 235.4528 -113644.5315 1261.4267 2.2197 0.0000 35335.4797 -52974.9699 309.5875 -88310.4495 -52781.5635 309.4097 -12432.1127 -114.0346 456790.9919 -13.6566 -10.8414 SMD 1785700 -16.9396 -4.5999 -12.128 0 0 -121.931 PRESSURE: 1785700 -11117.1 331.666 83.098 331.666 -11167.1 -93.437 97.5065 -81.2925 -13767.7 GPRESSURE: 1785700 890.221 254.911 164.241 362.315 1017.37 69.7115 120.82 -21.1307 -1374.49 PRESSAVG: 1785700 700.857 6.08436 -114.801 6.08436 823.668 -20.324 -101.562 -11.3816 -1418.31 GPRESSAVG: 1785700 703.302 1.49615 -116.254 4.08129 817.181 -21.1926 -103.875 -19.9792 -1411.55 ENERGY: 1785700 6434.3973 12350.7457 5038.1421 258.4088 -113626.6857 1266.3360 2.2073 0.0000 35405.2174 -52871.2311 310.1985 -88276.4485 -52687.0019 310.2040 -12017.3208 177.7016 455521.0050 35.4038 36.3122 SMD 1785800 -16.6487 -4.34036 -12.3537 0 0 -43.8879 PRESSURE: 1785800 -12451.3 142.84 185.682 142.84 -12121.7 -117.011 196.089 -110.015 -14448.3 GPRESSURE: 1785800 -52.8187 -138.497 152.461 -1.79702 217.315 -8.81636 220.244 -47.336 -2294.1 PRESSAVG: 1785800 650.22 31.2466 -135.496 31.2466 752.751 -66.8682 -122.01 -56.8431 -1428.25 GPRESSAVG: 1785800 646.028 29.3424 -127.114 30.8822 757.145 -66.0663 -127.76 -56.0671 -1431.8 ENERGY: 1785800 6457.2229 12427.5023 5096.7192 234.1113 -113224.2791 974.9317 1.4518 0.0000 35061.9584 -52970.3815 307.1911 -88032.3399 -52787.5287 309.7159 -13007.0834 -709.8692 457293.2571 -8.4270 -9.5409 SMD 1785900 -16.7583 -4.41436 -12.4189 0 0 -21.563 PRESSURE: 1785900 -11610 107.772 -271.014 107.772 -10974.6 9.63274 -255.418 19.0545 -13459.9 GPRESSURE: 1785900 963.839 -0.373628 -145.837 9.06971 1301.74 111.2 -98.2107 86.2511 -1321.03 PRESSAVG: 1785900 728.138 127.48 -95.4214 127.48 820.854 -116.101 -83.0175 -105.931 -1472.54 GPRESSAVG: 1785900 737.233 125.116 -97.7 131.579 810.297 -121.155 -70.9577 -100.324 -1475.96 ENERGY: 1785900 6471.9945 12322.7909 5037.2700 266.3599 -113926.0837 1425.7246 1.9963 0.0000 35449.2952 -52950.6523 310.5847 -88399.9475 -52763.2907 309.8677 -12014.8236 314.8511 455060.3675 25.4836 23.8572 SMD 1786000 -16.8348 -4.14739 -12.4934 0 -0 3.95951 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1786000 -11434.2 252.777 -172.988 252.777 -11886 10.267 -161.417 27.7767 -13484.8 GPRESSURE: 1786000 767.809 108.055 -111.609 42.37 569.603 158.992 -182.309 163.725 -1265.39 PRESSAVG: 1786000 681.994 198.287 -30.9952 198.287 795.779 31.5317 -17.4669 41.5362 -1491.01 GPRESSAVG: 1786000 667.45 213.504 -24.8875 195.983 799.601 37.8009 -22.8369 30.5908 -1497.31 TIMING: 1786000 CPU: 12076, 0.0230403/step Wall: 12076, 0.0230403/step, 35.0277 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1786000 6411.3900 12440.6082 5082.7221 234.9934 -113911.2406 1468.1218 1.8769 0.0000 35289.9264 -52981.6019 309.1884 -88271.5283 -52793.1373 309.8628 -12268.3269 24.0068 455343.5232 -4.4121 -10.0875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1786000 WRITING COORDINATES TO DCD FILE AT STEP 1786000 WRITING COORDINATES TO RESTART FILE AT STEP 1786000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1786000 FINISHED WRITING RESTART VELOCITIES SMD 1786100 -17.0347 -4.1221 -12.6661 0 -0 63.607 PRESSURE: 1786100 -11570.8 351.156 -239.286 351.156 -11480.1 -304.229 -223.403 -299.853 -13248.3 GPRESSURE: 1786100 561.818 106.781 -130.768 90.2158 764.839 -325.803 -41.7946 -119.306 -1184.63 PRESSAVG: 1786100 768.974 100.356 -35.6429 100.356 681.892 -96.0603 -23.3566 -85.4366 -1511.2 GPRESSAVG: 1786100 769.675 92.7787 -39.8916 101.101 688.96 -97.7212 -20.7514 -77.5444 -1509.95 ENERGY: 1786100 6347.7205 12389.4556 5136.4205 237.7922 -113904.1385 1444.8108 1.8106 0.0000 35367.9860 -52978.1423 309.8723 -88346.1283 -52793.1081 309.6343 -12099.7314 47.3442 455053.5941 -20.1115 -17.1038 SMD 1786200 -17.1869 -4.44251 -12.4914 0 -0 2.57808 PRESSURE: 1786200 -11025.4 102.351 -327.207 102.351 -11397.1 146.412 -313.673 149.992 -14067.2 GPRESSURE: 1786200 975.933 53.6893 -268.766 44.2076 911.073 363.577 -88.5097 68.8636 -1849.38 PRESSAVG: 1786200 829.039 115.511 -147.491 115.511 752.862 -110.49 -135.554 -105.241 -1455.2 GPRESSAVG: 1786200 833.784 120.705 -152.455 116.286 755.214 -112.084 -137.398 -109.811 -1450.62 ENERGY: 1786200 6488.2332 12404.6373 5059.7620 251.3455 -113861.0381 1377.4009 1.2864 0.0000 35300.8306 -52977.5421 309.2839 -88278.3727 -52796.7368 310.3500 -12163.2252 12.5430 455066.6853 42.2347 46.1251 SMD 1786300 -16.8889 -4.3602 -12.6099 0 -0 43.3971 PRESSURE: 1786300 -11041.8 -20.9495 243.051 -20.9495 -11831.9 -432.556 253.508 -421.683 -14414.1 GPRESSURE: 1786300 834.478 -110.295 298.423 -75.3225 504.681 -387.624 269.507 -374.393 -1963.11 PRESSAVG: 1786300 805.193 54.8245 20.3583 54.8245 768.454 -35.8363 35.0771 -30.8037 -1636.03 GPRESSAVG: 1786300 798.151 47.8454 17.644 53.9686 765.931 -41.456 35.2206 -21.8703 -1630.47 ENERGY: 1786300 6494.4172 12450.0092 5101.6434 245.1831 -113940.0849 1284.2169 1.0377 0.0000 35380.0847 -52983.4928 309.9783 -88363.5775 -52798.9784 310.8313 -12429.2748 -207.9824 455144.2998 -20.7955 -22.1279 SMD 1786400 -16.8345 -4.33685 -12.3466 0 0 -48.4348 PRESSURE: 1786400 -11778.3 188.941 -569.92 188.941 -11846.7 -112.35 -553.469 -107.858 -13952 GPRESSURE: 1786400 358.558 -37.7149 -138.761 -139.311 531.862 -53.7243 -255.918 -219.952 -1694.42 PRESSAVG: 1786400 790.063 33.2691 -89.1819 33.2691 692.871 -63.325 -78.6274 -52.9322 -1553.26 GPRESSAVG: 1786400 794.643 33.1658 -80.4661 33.0935 688.599 -62.5255 -92.378 -57.8803 -1553.64 ENERGY: 1786400 6520.2794 12305.5715 5015.3637 257.1859 -113434.0392 1017.0511 1.6474 0.0000 35206.6762 -53110.2640 308.4590 -88316.9402 -52923.8109 310.4282 -12525.6750 -268.0006 455252.6210 -23.4405 -23.4648 SMD 1786500 -17.0847 -3.90486 -12.0376 0 0 -156.107 PRESSURE: 1786500 -11342.8 -104.346 -205.65 -104.346 -11827.3 -105.972 -192.116 -105.347 -14087.8 GPRESSURE: 1786500 444.422 -229.228 -144.496 -207.844 237.448 0.982521 -115.634 1.791 -1532.87 PRESSAVG: 1786500 715.014 -58.0864 -188.572 -58.0864 714.88 -72.8555 -174.392 -73.0023 -1403.89 GPRESSAVG: 1786500 717.677 -58.2577 -197.856 -52.453 710.84 -64.4681 -159.283 -74.8411 -1409.69 ENERGY: 1786500 6502.6201 12242.7061 5012.0901 251.6279 -113213.9276 981.1989 0.8972 0.0000 35291.7763 -52931.0111 309.2046 -88222.7874 -52743.5265 309.6005 -12419.2787 -283.6666 456018.7784 8.6678 6.2767 SMD 1786600 -16.8889 -3.87128 -12.0179 0 0 -163.312 PRESSURE: 1786600 -10823.5 81.8549 -239.302 81.8549 -10907.7 -59.9485 -223.979 -58.4855 -12873.3 GPRESSURE: 1786600 1199.05 34.4486 -157.198 -78.4686 980.899 48.9527 -218.139 118.836 -818.753 PRESSAVG: 1786600 613.185 22.2709 -138.09 22.2709 657.118 54.1978 -121.271 55.831 -1326.24 GPRESSAVG: 1786600 602.843 26.6553 -130.955 11.8271 670.181 44.6372 -125.205 53.2197 -1327.11 ENERGY: 1786600 6388.0973 12376.1572 5044.3485 238.3196 -113638.7886 1441.6818 1.5419 0.0000 35352.8750 -52795.7672 309.7399 -88148.6422 -52606.2966 310.3776 -11534.8446 453.7325 455359.0934 -18.6439 -18.0277 SMD 1786700 -16.4647 -4.27442 -12.1221 0 0 -127.451 PRESSURE: 1786700 -11456.7 414.302 -489.81 414.302 -11486.1 -50.7389 -475.212 -40.3057 -13580.3 GPRESSURE: 1786700 866.054 327.022 -506.887 321.143 655.956 -26.6608 -619.474 130.005 -1400.77 PRESSAVG: 1786700 709.07 70.9527 -116.413 70.9527 777.189 -72.5032 -100.937 -66.2146 -1431.47 GPRESSAVG: 1786700 714.056 71.8291 -119.79 81.8692 770.462 -58.6656 -104.312 -57.267 -1429.85 ENERGY: 1786700 6501.5288 12415.0625 5018.4205 270.6840 -113618.5925 1249.3103 2.1555 0.0000 35291.0110 -52870.4199 309.1979 -88161.4310 -52682.8564 310.3621 -12174.3681 40.4147 457336.6316 18.2618 18.2218 SMD 1786800 -16.6533 -4.53036 -12.5243 0 -0 11.9018 PRESSURE: 1786800 -12030.1 -108.02 -494.407 -108.02 -11668.8 -43.8346 -488.493 -32.7303 -13154 GPRESSURE: 1786800 598.028 -218.021 -347.714 -57.3343 592.131 21.5819 -291.8 44.7798 -1004.59 PRESSAVG: 1786800 731.944 83.2098 -25.9145 83.2098 598.923 -83.8296 -17.5795 -73.5417 -1390.39 GPRESSAVG: 1786800 741.466 75.5152 -17.1625 80.5008 600.833 -97.1775 -24.9102 -84.0113 -1391.71 ENERGY: 1786800 6424.9995 12335.5563 5030.1803 273.0075 -113689.0297 1580.8321 0.9642 0.0000 35151.7312 -52891.7586 307.9776 -88043.4898 -52701.7464 310.1175 -12284.3097 61.8551 456544.5927 -19.8416 -16.4702 SMD 1786900 -17.1966 -4.67857 -12.4151 0 0 -26.3603 PRESSURE: 1786900 -10982.1 343.253 -64.6227 343.253 -11188.9 -218.105 -61.5791 -205.536 -12973.6 GPRESSURE: 1786900 1197.11 196.994 -106.269 187.095 1024.98 -161.547 -105.02 -174.399 -1072.61 PRESSAVG: 1786900 701.1 85.354 -116.981 85.354 711.532 -90.9433 -111.947 -74.9996 -1408.39 GPRESSAVG: 1786900 697.447 86.8853 -132.638 80.5909 711.099 -81.0576 -99.9294 -67.3244 -1416.89 ENERGY: 1786900 6468.3131 12400.0976 4984.7647 255.9377 -113644.8338 1452.5995 1.1625 0.0000 35147.0022 -52934.9565 307.9362 -88081.9588 -52755.5567 309.9771 -11714.8631 383.1575 456580.2679 1.4155 -2.7823 SMD 1787000 -17.2551 -4.61548 -12.5771 0 -0 29.5606 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1787000 -12031.6 163.905 -183.205 163.905 -12018.5 -95.3933 -184.11 -94.6315 -13827.7 GPRESSURE: 1787000 178.698 208.558 -2.23684 156.493 166.649 -114.052 -54.2812 44.005 -1564.58 PRESSAVG: 1787000 728.582 125.076 -91.0804 125.076 684.784 -182.288 -87.7579 -177.067 -1364.57 GPRESSAVG: 1787000 725.163 134.929 -83.2336 126.301 683.309 -186.483 -91.3073 -184.054 -1361.66 TIMING: 1787000 CPU: 12099, 0.0229533/step Wall: 12099, 0.0229533/step, 34.889 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1787000 6454.1247 12355.5115 5089.9185 248.8960 -113312.7282 1180.6787 0.9033 0.0000 35111.7563 -52870.9393 307.6274 -87982.6956 -52685.1561 309.4239 -12625.9328 -406.4115 457555.0733 16.2641 15.6040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1787000 WRITING COORDINATES TO DCD FILE AT STEP 1787000 WRITING COORDINATES TO RESTART FILE AT STEP 1787000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1787000 FINISHED WRITING RESTART VELOCITIES SMD 1787100 -17.3758 -4.34824 -12.7285 0 -0 81.8248 PRESSURE: 1787100 -11794.7 194.409 -298.834 194.409 -11568.8 -25.1753 -304.304 -16.3111 -13458.3 GPRESSURE: 1787100 547.645 137.188 44.5035 213.103 670.109 -26.9478 -364.35 -44.4163 -1150.79 PRESSAVG: 1787100 643.425 151.304 -45.869 151.304 591.329 -125.464 -53.3058 -117.909 -1315.38 GPRESSAVG: 1787100 642.725 136.354 -49.5547 153.924 591.063 -131.041 -54.0846 -109.627 -1305.3 ENERGY: 1787100 6493.7909 12333.6598 5091.2514 246.8444 -113532.1189 1303.3395 1.8026 0.0000 35278.6068 -52782.8234 309.0892 -88061.4302 -52598.2808 309.6498 -12273.9502 22.3222 456891.0284 -26.8766 -23.8363 SMD 1787200 -17.6052 -4.18604 -12.6112 0 -0 40.7048 PRESSURE: 1787200 -11453 -59.467 259.877 -59.467 -11389.6 97.8133 261.922 106.288 -12876.1 GPRESSURE: 1787200 883.679 -84.791 82.6541 -80.1552 362.648 149.774 162.108 151.613 -908.373 PRESSAVG: 1787200 525.284 32.4409 50.3275 32.4409 620.506 -27.4394 49.2001 -19.4084 -1157.58 GPRESSAVG: 1787200 530.091 45.4834 51.3105 30.9543 618.995 -28.1492 49.3349 -23.6055 -1166.19 ENERGY: 1787200 6310.3279 12262.0081 5064.7154 268.3729 -113389.1538 1337.4478 1.7341 0.0000 35377.1555 -52767.3921 309.9526 -88144.5476 -52582.3072 309.4720 -11906.2396 112.6514 457019.5334 -3.9283 -5.7025 LDB: ============= START OF LOAD BALANCING ============== 12111.2 LDB: ============== END OF LOAD BALANCING =============== 12111.2 SMD 1787300 -17.2557 -3.75203 -12.9471 0 -0 157.054 PRESSURE: 1787300 -11919.5 137.521 193.856 137.521 -11448.9 158.603 190.615 167.021 -13148.8 GPRESSURE: 1787300 502.379 -36.4429 35.9398 -113.596 632.121 173.27 -199.898 40.2168 -1055.92 PRESSAVG: 1787300 528.122 57.965 61.6769 57.965 628.719 -78.5996 61.9397 -68.8188 -1149.64 GPRESSAVG: 1787300 532.166 47.2501 69.7663 67.3247 629.773 -64.138 54.9426 -73.5307 -1155.16 ENERGY: 1787300 6447.5382 12328.7083 5058.3114 249.1230 -113499.5489 1347.2175 1.8484 0.0000 35346.3051 -52720.4970 309.6823 -88066.8021 -52538.0701 309.8333 -12172.4102 26.1945 456661.5905 2.4003 2.2591 LDB: ============= START OF LOAD BALANCING ============== 12113.5 LDB: TIME 12113.5 LOAD: AVG 1.5051 MAX 1.54363 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22406 LDB: TIME 12113.5 LOAD: AVG 1.5051 MAX 1.54363 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22406 LDB: ============== END OF LOAD BALANCING =============== 12113.5 SMD 1787400 -17.0598 -3.4426 -12.3952 0 0 -35.0066 PRESSURE: 1787400 -11639.2 -107.374 378.137 -107.374 -11428.6 31.0484 377.022 34.3999 -13194 GPRESSURE: 1787400 391.878 -61.3346 144.053 -148.898 513.928 -15.7824 189.098 -31.5112 -1269.96 PRESSAVG: 1787400 515.93 66.9006 16.8023 66.9006 666.726 -60.4596 14.4987 -55.279 -1149.84 GPRESSAVG: 1787400 509.63 64.7323 4.3401 61.9524 663.389 -66.9442 21.9032 -52.8406 -1147.82 ENERGY: 1787400 6440.7997 12314.2770 5040.4508 259.1365 -112857.2292 837.7187 1.1339 0.0000 35178.3552 -52785.3576 308.2109 -87963.7127 -52602.9373 310.1760 -12087.2586 -121.3835 457390.4389 10.9369 8.4007 SMD 1787500 -17.6189 -3.5049 -12.3512 0 0 -50.6617 PRESSURE: 1787500 -11399.2 -321.451 -3.96083 -321.451 -11504.7 167.518 1.51415 174.741 -13322.1 GPRESSURE: 1787500 571.896 -175.904 23.4615 -187.137 828.395 33.4919 -34.0956 81.7286 -1214.72 PRESSAVG: 1787500 590.061 55.3622 26.0769 55.3622 629.433 23.6898 26.6979 32.4566 -1229.27 GPRESSAVG: 1787500 589.255 64.993 26.5397 48.0099 632.842 22.0554 30.6364 36.2353 -1227.89 ENERGY: 1787500 6510.1708 12293.8480 5049.7970 252.2217 -113333.2724 1242.8422 0.7967 0.0000 35180.0594 -52803.5365 308.2258 -87983.5959 -52621.5949 310.1758 -12075.3289 61.8579 455940.9185 -3.2591 -1.9322 SMD 1787600 -17.3201 -3.56897 -12.4061 0 0 -31.9148 PRESSURE: 1787600 -11300.6 436.319 -60.6311 436.319 -11565.8 144.107 -57.2227 146.611 -13591.3 GPRESSURE: 1787600 1019.48 159.148 -124.486 230.224 1059.98 173.545 78.5425 -90.0064 -1398.02 PRESSAVG: 1787600 677.088 44.8236 -58.4817 44.8236 648.193 17.3434 -52.0195 19.6912 -1273.09 GPRESSAVG: 1787600 672.428 37.7703 -48.2783 45.3835 655.78 25.401 -58.1813 21.3558 -1270.91 ENERGY: 1787600 6429.0976 12295.5214 5074.0351 245.4756 -113467.8643 1334.2969 0.6145 0.0000 35329.4338 -52759.3894 309.5345 -88088.8232 -52575.4710 309.5717 -12152.5853 227.1445 456501.1131 17.3968 19.1008 SMD 1787700 -16.9435 -4.37609 -12.6289 0 -0 45.1093 PRESSURE: 1787700 -11834.7 124.14 -193.223 124.14 -11903.9 293.311 -189.008 284.79 -13082.1 GPRESSURE: 1787700 496.5 86.1836 -226.865 -88.2294 317.407 360.638 -184.377 210.356 -1386.52 PRESSAVG: 1787700 655.903 98.1974 7.06645 98.1974 613.234 71.2866 11.3753 67.8063 -1264.31 GPRESSAVG: 1787700 658.043 99.2998 15.1588 99.1651 602.528 64.2627 1.70777 61.9461 -1264.25 ENERGY: 1787700 6396.3534 12202.9929 5074.5477 239.5754 -113314.0347 1172.8206 1.0933 0.0000 35589.3059 -52637.3455 311.8114 -88226.6514 -52445.7498 310.9307 -12273.5435 -190.8704 456160.4314 1.6080 -1.2262 SMD 1787800 -17.2044 -4.76277 -12.4298 0 0 -24.4034 PRESSURE: 1787800 -11605.6 368.9 361.71 368.9 -11141.2 338.408 366.675 336.607 -13131.8 GPRESSURE: 1787800 776.16 263.859 184.477 356.509 1125.22 18.0649 167.355 163.464 -1209.67 PRESSAVG: 1787800 537.496 91.3804 9.88804 91.3804 698.352 41.9206 13.0186 40.7715 -1187.08 GPRESSAVG: 1787800 534.476 94.4168 -6.67889 87.1284 708.114 45.3901 20.5542 37.3622 -1186.16 ENERGY: 1787800 6331.9486 12399.2123 5031.1010 255.9478 -113498.1975 1434.0236 1.7078 0.0000 35439.9120 -52604.3444 310.5025 -88044.2564 -52416.4517 311.1684 -11959.5131 230.5714 456772.6954 16.2550 18.8112 SMD 1787900 -17.3376 -5.05814 -12.3691 0 0 -45.8346 PRESSURE: 1787900 -11824.1 -168.224 16.8725 -168.224 -11869.4 -140.738 23.8378 -142.164 -13347.9 GPRESSURE: 1787900 576.533 194.939 -3.89223 -256.022 543.452 -266.835 10.235 3.01644 -1159 PRESSAVG: 1787900 530.005 70.343 52.3586 70.343 697.325 32.8406 60.7547 27.9342 -1295.99 GPRESSAVG: 1787900 539.426 62.2118 66.9696 84.6688 693.561 26.1392 61.1434 31.5914 -1292.97 ENERGY: 1787900 6366.3020 12331.2510 5070.3042 241.6289 -113332.2691 1238.1753 1.2897 0.0000 35426.4042 -52656.9139 310.3841 -88083.3181 -52471.8186 310.4547 -12347.1420 -13.0057 457398.2575 -22.8875 -19.9938 SMD 1788000 -16.9151 -4.69391 -12.5097 0 -0 2.66478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1788000 -11223.8 -30.3111 46.8814 -30.3111 -11186.4 -41.109 60.6748 -46.6955 -13057.5 GPRESSURE: 1788000 813.207 -7.88206 -59.1008 -79.0642 875.782 -117.363 -190.876 2.82612 -958.212 PRESSAVG: 1788000 610.262 -18.1668 92.5893 -18.1668 679.314 30.1613 103.756 30.5993 -1243.62 GPRESSAVG: 1788000 598.082 -20.0336 87.7974 -27.8915 679.016 28.6228 101.967 32.1764 -1242.27 TIMING: 1788000 CPU: 12122, 0.0229988/step Wall: 12122, 0.0229988/step, 34.9518 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1788000 6349.3962 12373.5765 5087.4694 241.1540 -113282.8573 1286.9826 2.6674 0.0000 35235.5951 -52706.0161 308.7124 -87941.6112 -52518.0731 310.3172 -11822.5452 243.5927 456490.9477 15.3179 11.6089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1788000 WRITING COORDINATES TO DCD FILE AT STEP 1788000 WRITING COORDINATES TO RESTART FILE AT STEP 1788000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1788000 FINISHED WRITING RESTART VELOCITIES SMD 1788100 -17.0887 -4.36509 -12.9405 0 -0 151.974 PRESSURE: 1788100 -11813.4 91.2006 246.567 91.2006 -11721 -74.9218 246.974 -76.9065 -13926 GPRESSURE: 1788100 570.804 137.893 204.787 147.441 614.178 -73.1254 201.737 -232.104 -1749.26 PRESSAVG: 1788100 608.916 149.971 173.386 149.971 700.051 10.8867 179.63 5.65045 -1282.41 GPRESSAVG: 1788100 615.027 162.577 169.012 150.792 700.841 21.8032 179.827 13.4315 -1286 ENERGY: 1788100 6360.5995 12340.9098 5087.3812 247.3792 -113406.8271 1230.7534 2.1898 0.0000 35394.9657 -52742.6485 310.1087 -88137.6141 -52556.8516 310.4084 -12486.7891 -188.0941 456709.0183 8.8509 9.9579 SMD 1788200 -16.9606 -4.42058 -12.6841 0 -0 62.5748 PRESSURE: 1788200 -11796 388.872 147.704 388.872 -11547.1 143.263 160.664 139.878 -13783.1 GPRESSURE: 1788200 635.415 266.507 73.8957 372.205 757.551 193.524 257.481 25.8573 -1470 PRESSAVG: 1788200 644.102 160.293 116.66 160.293 756.652 74.6082 123.271 73.2186 -1446.76 GPRESSAVG: 1788200 645.441 149.86 108.709 149.635 760.531 70.9623 121.144 67.4113 -1452.41 ENERGY: 1788200 6403.7922 12320.5414 5027.4937 257.2989 -113465.0759 1253.2991 2.0828 0.0000 35405.0187 -52795.5491 310.1968 -88200.5678 -52608.3325 310.1202 -12375.3676 -25.6791 456523.7511 -15.3338 -15.4780 SMD 1788300 -16.9071 -4.1867 -12.2874 0 0 -75.5965 PRESSURE: 1788300 -11501.9 -4.50788 -131.736 -4.50788 -11816.4 145.118 -115.967 136.292 -13290 GPRESSURE: 1788300 715.031 197.321 -223.654 -33.2585 720.547 28.0885 -7.8757 -188.616 -1109.83 PRESSAVG: 1788300 696.295 114.876 -55.8515 114.876 684.565 14.3287 -41.6843 6.18697 -1437.72 GPRESSAVG: 1788300 690.939 127.972 -44.3908 120.195 684.19 4.14653 -42.0581 0.577658 -1430.27 ENERGY: 1788300 6434.7688 12267.6818 5051.5765 248.8274 -113525.6783 1271.0683 3.9957 0.0000 35458.3851 -52789.3748 310.6643 -88247.7599 -52611.7657 310.0703 -12202.7607 108.5820 455431.0176 -18.9549 -18.3790 SMD 1788400 -16.749 -3.99837 -12.3456 0 0 -55.7369 PRESSURE: 1788400 -11856.2 -227.717 -294.113 -227.717 -11972.9 267.973 -284.604 261.464 -14132.5 GPRESSURE: 1788400 429.455 -350.049 -138.475 -45.8459 451.611 170.853 -88.129 77.2109 -2062.67 PRESSAVG: 1788400 769.204 68.9207 27.9378 68.9207 680.812 19.1595 40.7068 10.9579 -1401.97 GPRESSAVG: 1788400 765.979 71.0529 19.2758 70.2161 675.768 27.7646 49.5107 10.0356 -1405.93 ENERGY: 1788400 6436.6350 12219.2803 5086.1760 253.4146 -113128.6198 966.6719 2.8550 0.0000 35267.7247 -52895.8622 308.9939 -88163.5869 -52713.9895 310.1031 -12653.8625 -393.8691 456488.4831 16.0141 11.9394 SMD 1788500 -17.1303 -4.2914 -12.1491 0 0 -124.34 PRESSURE: 1788500 -11646.3 -49.5924 -51.0639 -49.5924 -11494.6 100.956 -42.7326 90.7228 -13671.8 GPRESSURE: 1788500 789.794 42.9091 -29.6315 -131.956 799.083 77.7471 -141.472 -0.806 -1354.04 PRESSAVG: 1788500 845.77 -10.0396 -86.5821 -10.0396 732.227 76.8114 -82.0612 68.7727 -1504.75 GPRESSAVG: 1788500 851.351 -21.0879 -76.2774 -11.7546 722.484 79.3301 -94.5332 70.2725 -1503.65 ENERGY: 1788500 6334.0421 12399.5231 5024.6461 247.6692 -113455.9372 1238.3822 1.9865 0.0000 35414.0311 -52795.6568 310.2757 -88209.6879 -52610.8129 309.9515 -12270.9278 78.2800 455872.6014 24.4161 23.3962 SMD 1788600 -17.3619 -4.23153 -12.3016 0 0 -71.6913 PRESSURE: 1788600 -11683.1 36.9401 -345.565 36.9401 -11331.8 112.89 -344.571 103.479 -13721.3 GPRESSURE: 1788600 569.256 35.6493 -365.884 93.5708 654.645 -3.63219 -255.72 127.424 -1507.72 PRESSAVG: 1788600 682.861 -90.6622 -115.422 -90.6622 685.395 69.4896 -111.22 58.8442 -1271.78 GPRESSAVG: 1788600 682.199 -81.4951 -115.898 -79.9684 695.294 73.8701 -112.493 61.3165 -1278.75 ENERGY: 1788600 6425.4477 12182.5503 5017.1732 240.9553 -113291.2075 1125.0023 3.4836 0.0000 35446.0463 -52850.5490 310.5562 -88296.5952 -52662.6140 310.8541 -12245.3877 -94.6049 456254.4794 32.1573 32.9152 SMD 1788700 -16.9102 -4.62349 -12.4533 0 0 -19.3447 PRESSURE: 1788700 -11734.2 -204.901 9.97798 -204.901 -11750.1 75.5259 11.2924 70.968 -13681.4 GPRESSURE: 1788700 403.298 16.7583 -47.6458 59.494 583.301 -64.6311 -160.539 -77.3281 -1369.13 PRESSAVG: 1788700 744.977 29.0232 -124.041 29.0232 694.235 53.302 -121.649 48.8235 -1446.29 GPRESSAVG: 1788700 740.183 20.3195 -128.582 28.029 693.649 35.662 -120.585 48.594 -1438.63 ENERGY: 1788700 6454.5511 12394.8887 5057.0033 248.9877 -113310.0554 1221.3111 2.3658 0.0000 35114.2298 -52816.7179 307.6490 -87930.9477 -52629.4435 310.4265 -12388.5540 -127.5091 456972.5376 -2.3604 -1.6008 SMD 1788800 -16.6842 -4.38912 -12.2362 0 0 -95.1005 PRESSURE: 1788800 -10998.5 120.71 -281.534 120.71 -11590.3 319.756 -274.712 321.971 -12861.9 GPRESSURE: 1788800 936.675 366.794 -12.0746 296.396 793.33 56.3756 54.335 99.7459 -839.374 PRESSAVG: 1788800 656.555 89.1331 -73.7198 89.1331 717.349 152.686 -70.5652 152.78 -1366.78 GPRESSAVG: 1788800 658.604 99.2548 -71.8293 82.9114 719.164 151.828 -63.3915 160.021 -1362.92 ENERGY: 1788800 6464.8569 12280.6055 5051.8212 232.0589 -113527.4850 1345.4181 3.4385 0.0000 35364.7423 -52784.5437 309.8439 -88149.2859 -52598.8695 310.4105 -11816.8837 296.8771 457546.3246 2.3742 4.9492 SMD 1788900 -16.8623 -4.56286 -12.098 0 0 -143.488 PRESSURE: 1788900 -11351.1 -139.495 -169.592 -139.495 -12012.2 580.964 -161.064 579.305 -13564.9 GPRESSURE: 1788900 517.935 -9.36961 179.035 27.2638 280.692 200.562 171.925 415.896 -1633.4 PRESSAVG: 1788900 726.223 8.83102 -102.661 8.83102 635.548 242.596 -94.8255 243.225 -1328.26 GPRESSAVG: 1788900 719.543 -4.96878 -100.04 12.2172 638.152 238.295 -94.0724 234.97 -1336 ENERGY: 1788900 6411.3898 12303.3963 4977.2808 261.8353 -113647.8242 1305.7485 2.0237 0.0000 35531.3275 -52854.8222 311.3034 -88386.1497 -52660.5767 310.4598 -12309.4086 -278.2567 457713.8933 11.1704 7.2331 SMD 1789000 -16.9058 -4.5693 -12.3411 0 0 -59.379 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1789000 -11933 -137.435 -425.386 -137.435 -11847.7 120.957 -413.3 108.951 -13520.2 GPRESSURE: 1789000 379.554 -86.2844 -77.9543 -88.3653 508.687 48.8932 -186.869 139.672 -1462.2 PRESSAVG: 1789000 661.447 -26.1453 -139.203 -26.1453 697.7 211.286 -129.527 209.496 -1395.48 GPRESSAVG: 1789000 667.536 -18.2126 -139.517 -24.8372 695.514 223.561 -135.109 210.588 -1392.13 TIMING: 1789000 CPU: 12145, 0.0230102/step Wall: 12145, 0.0230102/step, 34.9627 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1789000 6440.6169 12298.5109 4964.9568 248.1069 -113587.4186 1242.9370 2.1281 0.0000 35492.8643 -52897.2977 310.9664 -88390.1619 -52706.5818 310.3984 -12433.6531 -191.3205 458115.1335 -12.1097 -9.6931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1789000 WRITING COORDINATES TO DCD FILE AT STEP 1789000 WRITING COORDINATES TO RESTART FILE AT STEP 1789000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1789000 FINISHED WRITING RESTART VELOCITIES SMD 1789100 -16.8554 -4.4481 -12.6208 0 -0 37.447 PRESSURE: 1789100 -11610.4 -127.576 -249.135 -127.576 -11813.3 330.487 -231.512 331.803 -13283.2 GPRESSURE: 1789100 604.431 -165.717 -29.7181 -97.7224 518.036 22.1207 4.00908 62.5698 -1301.94 PRESSAVG: 1789100 714.664 -119.286 -9.92209 -119.286 575.377 33.8099 5.97564 26.6444 -1292.45 GPRESSAVG: 1789100 713.219 -119.951 -17.0486 -121.739 583.158 27.2082 16.3023 24.7776 -1291.89 ENERGY: 1789100 6440.2075 12165.0726 5034.4014 232.9315 -113542.7230 1290.7214 3.2711 0.0000 35426.3118 -52949.8057 310.3833 -88376.1175 -52764.3365 310.3792 -12235.6656 -59.8253 457444.2931 -0.8015 1.4941 SMD 1789200 -17.0803 -4.16673 -12.5578 0 -0 15.2233 PRESSURE: 1789200 -10923.7 -242.644 -222.385 -242.644 -11665.4 81.7196 -209.265 78.3757 -13435.1 GPRESSURE: 1789200 1211.83 -94.6657 -8.78632 -156.76 651.115 -206.163 -104.345 135.763 -1250.94 PRESSAVG: 1789200 641.231 -64.2475 -103.665 -64.2475 583.1 104.394 -86.9477 102.725 -1294.19 GPRESSAVG: 1789200 645.44 -64.2848 -94.7149 -65.658 572.786 114.894 -80.4476 107.741 -1294.55 ENERGY: 1789200 6382.7150 12159.0625 5067.2584 262.7596 -113736.3970 1409.4770 2.5584 0.0000 35368.3819 -53084.1841 309.8758 -88452.5660 -52898.5028 309.9654 -12008.1021 204.0013 456469.7018 -23.2878 -25.4401 SMD 1789300 -17.1637 -4.07729 -12.3522 0 0 -56.5525 PRESSURE: 1789300 -10865 282.631 143.95 282.631 -11491.1 364.459 160.116 354.553 -13318.9 GPRESSURE: 1789300 1183.85 268.105 307.56 334.173 846.888 31.8348 157.741 221.36 -1135.93 PRESSAVG: 1789300 870.464 -97.6973 -0.603709 -97.6973 607.581 145.197 16.2378 139.007 -1462.54 GPRESSAVG: 1789300 864.948 -91.5984 -3.06157 -99.1578 613.331 134.751 2.87109 129.31 -1457.78 ENERGY: 1789300 6450.3999 12233.3795 5064.7860 255.0979 -113788.5320 1465.2579 3.2921 0.0000 35346.0700 -52970.2486 309.6803 -88316.3186 -52783.5765 309.6816 -11891.6702 298.2663 456672.9254 5.1694 6.8323 SMD 1789400 -16.8859 -4.10549 -12.1403 0 0 -130.527 PRESSURE: 1789400 -11268.1 348.482 -237.428 348.482 -12021.3 340.013 -217.219 325.827 -13578.5 GPRESSURE: 1789400 750.014 44.1957 -68.7206 39.5878 133.036 169.94 -141.092 154.589 -1513.56 PRESSAVG: 1789400 850.232 27.5588 -46.3146 27.5588 538.566 182.108 -29.4216 168.498 -1423.34 GPRESSAVG: 1789400 855.859 16.9314 -51.1768 19.7376 530.417 187.534 -31.5047 177.183 -1434.52 ENERGY: 1789400 6405.6016 12297.3189 5063.2735 254.4199 -113360.4646 1151.4630 4.7459 0.0000 35260.6811 -52922.9605 308.9322 -88183.6416 -52741.5015 309.7167 -12289.2835 -210.1702 457894.8350 -11.5144 -16.0822 SMD 1789500 -16.7283 -4.18849 -12.4803 0 0 -12.742 PRESSURE: 1789500 -11337.7 118.295 -328.406 118.295 -11799.3 425.06 -316.762 408.426 -13177.2 GPRESSURE: 1789500 508.102 24.9337 -176.228 86.2673 456.489 314.473 -150.825 106.94 -1153.96 PRESSAVG: 1789500 709.014 -82.8589 10.761 -82.8589 619.271 152.501 26.1008 135.276 -1328.13 GPRESSAVG: 1789500 706.361 -77.1478 15.3151 -75.4022 617.819 163.139 35.6024 122.178 -1320.38 ENERGY: 1789500 6413.9037 12267.4720 4946.3831 234.7004 -113649.8973 1333.9482 3.1122 0.0000 35446.3123 -53004.0653 310.5585 -88450.3776 -52814.9907 309.6786 -12104.7124 -63.1223 456985.4947 0.0526 1.2648 SMD 1789600 -17.1051 -4.40218 -12.4969 0 0 -7.32023 PRESSURE: 1789600 -11350.1 -366.535 187.473 -366.535 -10999.6 526.457 193.511 512.925 -13329.2 GPRESSURE: 1789600 680.463 -282.956 0.715351 -298.111 1003.96 90.2547 48.5533 215.025 -1243.98 PRESSAVG: 1789600 771.036 -129.374 -125.21 -129.374 638.996 186.194 -117.286 170.069 -1276.03 GPRESSAVG: 1789600 776.123 -128.302 -133.072 -125.791 642.498 181.052 -120.317 176.769 -1276.22 ENERGY: 1789600 6481.5917 12321.4841 5033.0593 237.7955 -113439.2434 1134.8672 3.8994 0.0000 35119.2329 -53107.3133 307.6929 -88226.5462 -52920.1732 309.3221 -11892.9931 146.8133 456038.3800 44.6688 47.4676 SMD 1789700 -17.1737 -3.87946 -12.9603 0 -0 153.322 PRESSURE: 1789700 -11373.7 -241.856 260.316 -241.856 -11576.7 53.2088 260.282 49.7907 -13651.4 GPRESSURE: 1789700 609.391 -136.474 212.545 -68.1672 736.101 62.0194 273.769 -143.522 -1361.64 PRESSAVG: 1789700 689.443 -66.9784 34.2415 -66.9784 627.497 120.931 38.749 111.309 -1370.58 GPRESSAVG: 1789700 688.981 -66.1239 29.9869 -78.5617 629.604 121.491 37.381 116.044 -1368 ENERGY: 1789700 6555.7115 12277.6689 5082.9367 241.2784 -113682.2530 1263.9472 4.9190 0.0000 35148.4891 -53107.3022 307.9492 -88255.7913 -52919.1561 309.0738 -12200.6033 -5.3830 455458.6811 -17.8805 -16.4724 SMD 1789800 -17.1365 -3.89466 -12.5323 0 -0 4.26577 PRESSURE: 1789800 -11971.4 -214.413 102.285 -214.413 -11695.5 250.918 107.65 234.853 -13769.6 GPRESSURE: 1789800 235.199 -434.336 121.603 -176.823 432.76 172.016 -100.84 197.958 -1720.45 PRESSAVG: 1789800 657.315 -109.276 62.9627 -109.276 684.339 53.9973 65.8972 46.319 -1363.73 GPRESSAVG: 1789800 657.254 -119.598 70.2487 -102.015 685.323 50.8998 62.7732 43.243 -1373.46 ENERGY: 1789800 6490.2429 12184.7741 5109.3937 234.6986 -113463.8948 1124.2182 3.8555 0.0000 35183.7524 -53132.9593 308.2582 -88316.7118 -52949.4639 309.0281 -12478.8447 -350.8313 456935.8136 -7.3597 -10.2928 SMD 1789900 -17.2946 -4.22458 -12.4926 0 0 -9.85178 PRESSURE: 1789900 -12223.7 -240.039 16.8691 -240.039 -11592.9 86.3573 21.4346 75.9854 -13688.3 GPRESSURE: 1789900 350.707 -71.6479 71.8838 -36.209 447.951 79.5636 -39.3668 230.612 -1773.14 PRESSAVG: 1789900 583.387 -132.348 -140.582 -132.348 678.467 81.6365 -135.479 67.8581 -1282.85 GPRESSAVG: 1789900 579.623 -124.634 -137.258 -129.627 682.938 71.3598 -138.743 78.5357 -1279.46 ENERGY: 1789900 6485.0831 12448.1517 5010.0203 236.5296 -113620.3363 1331.6970 2.4175 0.0000 35022.5698 -53083.8673 306.8460 -88106.4371 -52895.6054 309.0195 -12501.6244 -324.8277 456746.1708 -6.9969 -5.6318 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1790000 -17.1385 -4.59874 -12.4362 0 0 -29.8175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1790000 -11593 -448.495 -140.982 -448.495 -11638.1 410.789 -131.538 396.81 -12942.4 GPRESSURE: 1790000 940.254 -256.486 -282.111 -262.644 553.898 300.972 -71.5777 220.567 -791.067 PRESSAVG: 1790000 683.765 -187.266 -43.8529 -187.266 602.948 55.8863 -37.5881 41.7583 -1295.18 GPRESSAVG: 1790000 690.163 -188.069 -39.902 -182.058 605.306 57.3498 -36.7958 37.7367 -1295.04 TIMING: 1790000 CPU: 12167.9, 0.0229866/step Wall: 12167.9, 0.0229866/step, 34.9205 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790000 6441.7926 12196.6311 5041.0370 248.5758 -113514.4904 1235.1710 3.0547 0.0000 35316.2706 -53031.9576 309.4192 -88348.2283 -52844.9221 309.4224 -12057.8442 234.3620 456208.2030 -2.8208 0.1431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1790000 WRITING COORDINATES TO DCD FILE AT STEP 1790000 WRITING COORDINATES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART VELOCITIES SMD 1790100 -17.6577 -4.59652 -12.462 0 0 -21.1975 PRESSURE: 1790100 -11746.1 -499.903 -33.9379 -499.903 -11715.2 8.40751 -22.079 -4.27528 -13526.7 GPRESSURE: 1790100 370.361 2.03601 -253.726 -200.038 698.066 -210.891 -34.8287 -95.7715 -1361.78 PRESSAVG: 1790100 671.101 -184.602 -79.3059 -184.602 615.584 32.4957 -69.2537 19.8434 -1329.54 GPRESSAVG: 1790100 666.905 -172.919 -85.7401 -193.773 608.578 39.1914 -62.5142 10.7363 -1326.35 ENERGY: 1790100 6464.0701 12381.4136 5036.6744 245.0514 -113461.1630 1067.6248 4.5633 0.0000 35115.8125 -53145.9529 307.6629 -88261.7653 -52956.6673 309.9222 -12329.3200 -97.7843 456318.4056 -14.2841 -16.9550 SMD 1790200 -18.0149 -4.4964 -12.4425 0 0 -28.3145 PRESSURE: 1790200 -11617.9 128.743 188.605 128.743 -11423.8 84.5669 195.477 78.1807 -13488.5 GPRESSURE: 1790200 886.177 88.6153 115.27 355.281 634.222 -16.8201 47.4427 207.756 -1463.55 PRESSAVG: 1790200 685.254 -187.125 -54.8384 -187.125 698.943 38.7988 -43.406 26.263 -1333.41 GPRESSAVG: 1790200 677.676 -192.061 -49.1048 -183.157 703.044 38.9717 -41.8435 47.894 -1335.49 ENERGY: 1790200 6449.9799 12259.7749 5038.2993 233.2184 -113623.7641 1220.6399 2.4139 0.0000 35247.9220 -53171.5159 308.8204 -88419.4379 -52987.8596 308.6229 -12176.7500 18.9485 455726.0051 16.9292 15.0781 SMD 1790300 -17.8653 -4.2398 -12.2862 0 0 -82.9496 PRESSURE: 1790300 -11796.8 -251.696 -283.493 -251.696 -11767.3 149.311 -274.345 150.031 -13611.9 GPRESSURE: 1790300 501.098 -188.043 -112.048 -119.308 480.483 106.961 -154.505 85.8303 -1617.02 PRESSAVG: 1790300 747.844 -120.281 -50.9069 -120.281 734.985 28.8236 -42.6694 26.4134 -1405.43 GPRESSAVG: 1790300 749.841 -126.087 -47.0451 -128.874 734.479 40.1839 -46.0636 14.4191 -1404.76 ENERGY: 1790300 6371.3443 12267.9770 5040.0905 247.5868 -113588.6009 1183.1031 2.3354 0.0000 35292.7316 -53183.4322 309.2130 -88476.1638 -53001.1020 308.7372 -12392.0455 -211.8126 455478.7858 25.7985 26.5213 SMD 1790400 -17.281 -3.95346 -12.7036 0 -0 61.6867 PRESSURE: 1790400 -11418.9 145.904 -349.733 145.904 -11470.1 83.7791 -337.858 80.4192 -13616.9 GPRESSURE: 1790400 735.501 129.368 -117.375 99.8425 778.249 102.985 -100.833 12.8224 -1262.59 PRESSAVG: 1790400 587.554 -112.312 72.232 -112.312 768.788 15.7707 81.9955 10.5585 -1318.53 GPRESSAVG: 1790400 590.439 -110.575 61.501 -106.549 768.415 14.8691 88.5379 0.978803 -1320.75 ENERGY: 1790400 6416.4883 12275.6364 5040.9338 235.7846 -113639.1074 1216.5800 1.7579 0.0000 35240.7537 -53211.1726 308.7576 -88451.9263 -53019.8483 309.1694 -12168.6581 83.7212 455295.9522 12.6031 12.7029 SMD 1790500 -16.3808 -3.79728 -12.9443 0 -0 144.969 PRESSURE: 1790500 -11723.4 4.79233 46.9643 4.79233 -11281.2 54.6345 58.2104 58.412 -13477.1 GPRESSURE: 1790500 304.859 166.944 293.276 50.8495 1226.04 113.173 302.4 -48.1875 -1165.76 PRESSAVG: 1790500 525.88 -49.3582 -84.2209 -49.3582 843.56 4.80753 -72.3327 5.68852 -1349.44 GPRESSAVG: 1790500 526.861 -52.7925 -75.3889 -43.2808 837.907 -7.53893 -77.6907 13.1043 -1345.06 ENERGY: 1790500 6396.6797 12247.3464 5102.7367 241.6563 -113570.0710 1364.4878 2.3539 0.0000 35032.7196 -53182.0905 306.9349 -88214.8101 -52995.8423 308.0680 -12160.5887 121.7128 454840.3039 6.6662 6.5698 SMD 1790600 -16.7541 -3.68551 -12.7623 0 -0 81.4106 PRESSURE: 1790600 -11591.5 -87.2843 -46.1773 -87.2843 -11457.4 131.23 -38.2862 135.032 -13220.7 GPRESSURE: 1790600 751.666 110.789 73.1335 -119.094 892.73 267.767 45.3072 83.6507 -1018.98 PRESSAVG: 1790600 585.681 -24.0397 -33.6119 -24.0397 650.625 6.08066 -22.2116 11.7761 -1262.8 GPRESSAVG: 1790600 583.735 -7.26609 -44.3886 -33.8446 656.289 2.397 -19.055 20.5205 -1255.93 ENERGY: 1790600 6343.9851 12335.1319 5014.0808 261.6387 -113783.7817 1357.4955 1.8241 0.0000 35346.3996 -53123.2260 309.6832 -88469.6256 -52942.4427 308.9484 -12089.8684 208.4725 454367.9289 -8.8316 -5.3030 SMD 1790700 -17.7416 -3.67518 -12.187 0 0 -118.821 PRESSURE: 1790700 -11497.6 -60.2901 -94.7708 -60.2901 -11411.9 279.657 -83.392 273.871 -12979.2 GPRESSURE: 1790700 857.552 -3.31163 -2.82103 -119.946 948.342 121.019 -33.4595 -15.4963 -915.296 PRESSAVG: 1790700 611.387 -27.2824 -136.627 -27.2824 781.618 66.9455 -125.61 65.9581 -1380.89 GPRESSAVG: 1790700 614.525 -42.8057 -130.185 -18.1091 787.033 68.3611 -139.658 53.3965 -1389.04 ENERGY: 1790700 6502.3168 12302.7225 5065.9768 261.3131 -113616.3508 1127.2793 1.3457 0.0000 35238.8549 -53116.5417 308.7409 -88355.3966 -52940.3373 309.8790 -11962.9101 296.8659 454395.8724 4.0382 4.1732 SMD 1790800 -17.4507 -3.13253 -12.1974 0 0 -115.55 PRESSURE: 1790800 -12006 -28.4178 -197.759 -28.4178 -11740.6 377.835 -191.654 370.472 -13509.7 GPRESSURE: 1790800 597.846 10.2123 -67.1835 79.6423 656.231 108.514 -100.151 214.652 -1254.09 PRESSAVG: 1790800 693.824 -32.4509 -100.894 -32.4509 714.376 31.1994 -89.7871 20.8297 -1397.6 GPRESSAVG: 1790800 699.766 -24.9429 -99.8541 -29.4251 707.709 22.0197 -85.1921 25.2591 -1393.9 ENERGY: 1790800 6481.2106 12311.9231 5075.8202 248.9042 -113627.8594 1370.9382 4.5315 0.0000 35003.1883 -53131.3434 306.6762 -88134.5316 -52944.8705 309.6248 -12418.7782 -0.0033 455004.8316 3.5337 4.5252 SMD 1790900 -16.8651 -3.44943 -12.3104 0 0 -76.6188 PRESSURE: 1790900 -12024.8 -327.626 44.2257 -327.626 -11659 -60.4922 51.7667 -59.8103 -14424.3 GPRESSURE: 1790900 327.685 56.128 72.2617 87.7096 694.905 -264.948 24.9848 -301.891 -1749.1 PRESSAVG: 1790900 671.796 -22.6701 -3.46761 -22.6701 625.184 3.94309 5.24844 0.969897 -1354.46 GPRESSAVG: 1790900 663.986 -33.0164 -5.52933 -17.2522 623.974 12.7965 9.8285 -1.12842 -1351.22 ENERGY: 1790900 6378.1999 12277.2253 5075.0506 266.4977 -113673.4405 1253.5299 5.5290 0.0000 35291.3243 -53126.0839 309.2006 -88417.4081 -52938.5675 309.4957 -12702.7236 -242.1694 455713.4849 -19.1596 -21.0876 SMD 1791000 -17.2335 -4.61186 -12.2944 0 0 -82.5417 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1791000 -11828.1 -172.562 -335.441 -172.562 -11978.9 21.846 -339.768 25.4511 -13915 GPRESSURE: 1791000 628.054 120.866 -277.277 -1.11013 316.765 -52.5716 -144.803 -91.9067 -1480.54 PRESSAVG: 1791000 730.531 -80.9201 -74.2437 -80.9201 543.148 75.2455 -71.7032 80.5133 -1288.93 GPRESSAVG: 1791000 720.824 -80.6664 -70.257 -81.8343 547.395 73.9925 -90.1511 89.6289 -1295.58 TIMING: 1791000 CPU: 12190.9, 0.0229879/step Wall: 12190.9, 0.0229879/step, 34.916 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1791000 6431.0224 12287.6328 4996.4626 251.4882 -113604.8033 1222.4677 5.0575 0.0000 35388.4072 -53022.2650 310.0512 -88410.6722 -52834.8564 309.8959 -12574.0032 -178.5752 456279.3676 -5.0847 -9.1216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1791000 WRITING COORDINATES TO DCD FILE AT STEP 1791000 WRITING COORDINATES TO RESTART FILE AT STEP 1791000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1791000 FINISHED WRITING RESTART VELOCITIES SMD 1791100 -17.1751 -4.44958 -12.7617 0 -0 79.4638 PRESSURE: 1791100 -11736.4 -269.073 118.159 -269.073 -11763.6 39.6761 111.088 45.0056 -13019.4 GPRESSURE: 1791100 607.296 -130.938 92.0564 -200.465 437.059 -56.1093 248.529 24.1517 -1086.09 PRESSAVG: 1791100 708.066 -69.3975 111.128 -69.3975 681.825 -2.65085 105.356 -2.14168 -1349.79 GPRESSAVG: 1791100 714.584 -73.7328 109.038 -78.8934 676.325 -2.45276 126.919 -2.13 -1349.2 ENERGY: 1791100 6471.4093 12278.5074 5060.6448 258.8437 -113732.7073 1332.4536 2.5948 0.0000 35283.4171 -53044.8366 309.1314 -88328.2537 -52857.9266 309.9069 -12173.1243 -13.9127 456017.3978 13.3683 13.9031 SMD 1791200 -17.1791 -3.74494 -12.886 0 -0 122.287 PRESSURE: 1791200 -11190.5 -146.959 35.7751 -146.959 -11013.1 17.6956 40.2704 20.6553 -12815.5 GPRESSURE: 1791200 866.381 -136.327 4.39264 -30.8809 963.077 5.979 37.9044 43.0474 -909.611 PRESSAVG: 1791200 536.969 -12.2412 105.517 -12.2412 612.558 -119.755 102.28 -118.559 -1251.25 GPRESSAVG: 1791200 533.795 -7.16921 107.785 -15.119 605.947 -108.222 102.453 -128.533 -1242.22 ENERGY: 1791200 6304.7497 12351.9354 5030.3171 269.0676 -113683.9388 1353.4258 3.5709 0.0000 35329.7925 -53041.0797 309.5377 -88370.8723 -52850.4617 309.6680 -11673.0151 306.6155 456400.9867 -33.9074 -34.1591 LDB: ============= START OF LOAD BALANCING ============== 12203.1 LDB: ============== END OF LOAD BALANCING =============== 12203.1 SMD 1791300 -17.6153 -3.77769 -12.5356 0 -0 0.191249 PRESSURE: 1791300 -11267.1 -287.234 -306.896 -287.234 -11298.8 -259.289 -295.876 -261.262 -13178.3 GPRESSURE: 1791300 736.892 -21.8143 -232.466 -110.446 715.414 -243.506 -73.2368 -163.641 -1194.23 PRESSAVG: 1791300 513.868 -49.0003 110.211 -49.0003 617.802 -106.714 121.48 -103.765 -1136.31 GPRESSAVG: 1791300 520.549 -36.3094 102.923 -53.3429 620.998 -114.593 102.546 -90.3899 -1147.19 ENERGY: 1791300 6374.2458 12207.6168 5020.8263 255.7789 -113553.6787 1279.3577 2.6009 0.0000 35308.6571 -53104.5952 309.3525 -88413.2523 -52915.4028 309.2117 -11914.7627 86.0268 456824.9571 -1.5483 -1.8806 LDB: ============= START OF LOAD BALANCING ============== 12205.4 LDB: TIME 12205.4 LOAD: AVG 1.50475 MAX 1.54519 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22374 LDB: TIME 12205.4 LOAD: AVG 1.50475 MAX 1.54519 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22374 LDB: ============== END OF LOAD BALANCING =============== 12205.4 SMD 1791400 -17.7796 -3.64117 -12.6855 0 -0 51.9226 PRESSURE: 1791400 -11864.9 -223.07 -386.032 -223.07 -11723.1 -128.8 -381.456 -131.512 -13582 GPRESSURE: 1791400 270.372 -277.799 -167.776 -300.642 180.694 -118.864 -67.5749 13.5499 -1645.86 PRESSAVG: 1791400 640.192 -60.5061 -52.4626 -60.5061 635.632 -127.832 -43.5749 -129.81 -1251.59 GPRESSAVG: 1791400 647.249 -69.9225 -37.8298 -42.5105 640.387 -120.033 -33.4484 -146.152 -1252.63 ENERGY: 1791400 6379.9220 12201.5619 4996.3836 234.3789 -113483.6915 1200.0975 2.0266 0.0000 35431.9544 -53037.3665 310.4327 -88469.3210 -52845.4314 308.6192 -12389.9922 -398.2631 457507.2315 8.0788 11.6682 SMD 1791500 -17.1379 -3.38697 -12.659 0 -0 42.3867 PRESSURE: 1791500 -11179.7 -68.668 136.733 -68.668 -11549 19.4064 143.115 14.1847 -12589.7 GPRESSURE: 1791500 1284.63 -190.32 -19.9506 -284.046 772.437 -224.626 396.439 -45.5804 -664.257 PRESSAVG: 1791500 646.999 -1.66253 -60.6958 -1.66253 615.938 51.7164 -55.9724 48.0915 -1272.48 GPRESSAVG: 1791500 644.257 -2.92033 -67.0836 -15.5795 623.646 46.3562 -46.299 52.2337 -1274.37 ENERGY: 1791500 6343.4645 12143.5198 5009.3102 252.9122 -113381.9773 1351.5736 1.5914 0.0000 35359.3696 -52920.2361 309.7968 -88279.6057 -52739.4369 309.3326 -11772.7833 464.2695 457057.8666 -3.1819 -2.1573 SMD 1791600 -17.3157 -3.21877 -12.3543 0 0 -63.829 PRESSURE: 1791600 -11681.6 95.6267 -136.558 95.6267 -11871.7 108.145 -127.041 100.969 -13606.5 GPRESSURE: 1791600 623.69 -2.09301 -223.439 50.604 738.097 -72.8047 -87.011 -102.679 -1316.96 PRESSAVG: 1791600 700.565 9.14067 -9.80915 9.14067 573.808 9.78237 -2.52002 1.4295 -1295.44 GPRESSAVG: 1791600 699.412 7.65673 -15.3189 20.3539 577.33 6.57585 -0.864154 0.723145 -1287.61 ENERGY: 1791600 6408.3139 12235.9582 5075.2614 267.8999 -113235.0335 1126.2409 1.1909 0.0000 35128.0448 -52992.1235 307.7701 -88120.1683 -52808.4995 309.3752 -12386.6099 14.9416 456951.1975 -7.0209 -3.6219 SMD 1791700 -17.5039 -3.62262 -12.4484 0 0 -31.4772 PRESSURE: 1791700 -12435.6 -77.4529 -252.447 -77.4529 -12201.1 -166.513 -245.231 -164.843 -13975.7 GPRESSURE: 1791700 29.3485 -39.4621 -148.52 -168.376 255.012 -201.192 -110.351 -138.895 -1627.7 PRESSAVG: 1791700 659.353 71.7657 -163.81 71.7657 658.325 -87.3924 -156.623 -90.9124 -1337.15 GPRESSAVG: 1791700 655.737 65.0381 -158.961 59.1466 646.91 -84.0366 -162.586 -86.313 -1333.92 ENERGY: 1791700 6344.1678 12252.9632 5036.3157 241.1591 -113390.3818 1133.0160 0.3845 0.0000 35426.2913 -52956.0842 310.3831 -88382.3755 -52762.6063 309.5209 -12870.8184 -447.7808 457237.1646 -6.4919 -10.4239 SMD 1791800 -17.1187 -3.90542 -12.5332 0 0 -2.35189 PRESSURE: 1791800 -11299.2 -360.03 -549.99 -360.03 -11436 143.096 -545.148 141.556 -13722.9 GPRESSURE: 1791800 937.015 -179.944 -416.95 -141.246 684.622 62.4522 -353.778 72.5302 -1229.04 PRESSAVG: 1791800 718.084 -97.6932 -113.922 -97.6932 680.203 13.7032 -106.487 12.9112 -1274.31 GPRESSAVG: 1791800 714.844 -87.1123 -102.626 -96.1235 676.469 17.7745 -112.306 17.4787 -1272.04 ENERGY: 1791800 6287.5813 12319.1224 5106.1221 248.1200 -113622.6857 1384.6746 0.3860 0.0000 35319.5714 -52957.1079 309.4481 -88276.6793 -52765.4690 309.0264 -12152.7097 130.8649 456789.4256 41.3245 39.7564 SMD 1791900 -16.7912 -4.01113 -12.7882 0 -0 85.8629 PRESSURE: 1791900 -12135.6 -108.638 -214.857 -108.638 -11704.7 -69.8048 -212.579 -76.7897 -13634.8 GPRESSURE: 1791900 420.883 -97.212 -165.79 141.088 307.981 -42.2094 -65.9973 -95.6849 -1649.01 PRESSAVG: 1791900 700.738 -85.9004 -168.329 -85.9004 563.521 -13.3635 -166.606 -17.2198 -1304.1 GPRESSAVG: 1791900 692.87 -91.9173 -183.626 -85.5002 561.837 -18.3316 -164.583 -35.8887 -1299.94 ENERGY: 1791900 6422.7603 12164.3124 5049.0292 261.5520 -113606.9330 1332.6589 1.1307 0.0000 35435.9006 -52939.5888 310.4673 -88375.4894 -52755.3159 309.3777 -12491.7009 -306.7151 456935.2801 -13.2816 -15.0775 SMD 1792000 -17.0671 -3.88643 -13.0053 0 -0 160.96 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1792000 -10645.7 -75.3207 97.1234 -75.3207 -10616.2 389.941 101.143 385.836 -11933.1 GPRESSURE: 1792000 1569.81 -80.2126 147.744 -87.2423 1323.02 238.516 128.876 209.859 -274.438 PRESSAVG: 1792000 603.762 -3.83332 -8.06731 -3.83332 624.886 -38.1238 -4.34169 -41.8064 -1283.43 GPRESSAVG: 1792000 613.32 -6.13797 -5.233 -4.73868 638.31 -45.7277 -0.895697 -25.2791 -1298.35 TIMING: 1792000 CPU: 12213.8, 0.0228909/step Wall: 12213.8, 0.0228909/step, 34.7624 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1792000 6313.0165 12190.7738 5034.7518 260.9663 -113551.3670 1563.1440 1.1070 0.0000 35337.7363 -52849.8714 309.6073 -88187.6077 -52660.1824 309.7311 -11065.0169 872.7961 457895.5985 -18.2607 -15.5738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1792000 WRITING COORDINATES TO DCD FILE AT STEP 1792000 WRITING COORDINATES TO RESTART FILE AT STEP 1792000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1792000 FINISHED WRITING RESTART VELOCITIES SMD 1792100 -17.1543 -3.41923 -12.3978 0 0 -50.4409 PRESSURE: 1792100 -11192.9 135.498 302.252 135.498 -11745.5 -345.641 311.548 -349.875 -13679.8 GPRESSURE: 1792100 572.636 -60.4337 196.964 -115.785 94.8665 -142.569 96.0712 -260.984 -1747.56 PRESSAVG: 1792100 724.847 -4.37141 -101.5 -4.37141 607.653 -46.3656 -92.7941 -49.8077 -1366.06 GPRESSAVG: 1792100 722.839 0.994651 -95.658 -8.15403 607.134 -41.9092 -91.1243 -50.9485 -1364.13 ENERGY: 1792100 6304.4934 12336.3357 5015.1000 258.2862 -113377.5581 1371.4306 0.5250 0.0000 35211.5158 -52879.8713 308.5014 -88091.3871 -52692.9945 309.2107 -12206.0721 -360.0197 458390.1674 -11.1858 -11.3848 SMD 1792200 -17.0401 -3.38139 -12.4883 0 0 -19.3347 PRESSURE: 1792200 -11575.9 215.628 22.996 215.628 -11351.4 -103.397 28.2707 -112.803 -13406.9 GPRESSURE: 1792200 381.876 -94.4636 -64.7403 53.1898 687.231 -154.299 106.006 -25.4118 -1442.9 PRESSAVG: 1792200 707.948 34.5735 -125.182 34.5735 731.699 -0.411713 -117.118 -8.06556 -1320.21 GPRESSAVG: 1792200 705.446 17.8389 -129.864 37.887 734.013 5.70552 -118.292 -15.9279 -1314.03 ENERGY: 1792200 6457.8202 12142.2711 5066.3187 261.0818 -113263.9520 1246.5146 0.7804 0.0000 35162.7499 -52926.4152 308.0741 -88089.1651 -52745.4371 309.2618 -12111.3984 -124.5971 457503.9232 39.8111 41.8108 SMD 1792300 -16.8918 -3.9901 -12.4302 0 0 -39.8711 PRESSURE: 1792300 -11030.4 68.8737 -546.069 68.8737 -11058.3 -297.58 -543.41 -306.941 -12909.3 GPRESSURE: 1792300 1470.6 129.878 -182.906 -46.0544 1098.82 -262.264 -212.812 -265.67 -810.191 PRESSAVG: 1792300 634.845 -33.7945 -39.4202 -33.7945 591.583 -141.38 -34.3686 -147.778 -1249.14 GPRESSAVG: 1792300 646.357 -28.7997 -45.9529 -21.9542 583.975 -140.607 -36.4719 -151.247 -1251.7 ENERGY: 1792300 6362.1713 12255.6282 5014.3073 256.0101 -113417.2795 1317.9468 1.6657 0.0000 35325.6033 -52883.9468 309.5010 -88209.5500 -52698.9811 309.3183 -11666.0106 586.4081 455937.8914 -7.5693 -7.1233 SMD 1792400 -17.1903 -4.4187 -12.6753 0 -0 44.9026 PRESSURE: 1792400 -11637.5 82.6462 78.3906 82.6462 -11691.8 248.503 86.8469 239.145 -13651.2 GPRESSURE: 1792400 544.666 141.722 58.4662 79.9283 630.938 94.3865 43.5495 20.8986 -1304.62 PRESSAVG: 1792400 626.093 87.0686 9.51561 87.0686 601.561 96.6337 16.2733 88.5294 -1294.49 GPRESSAVG: 1792400 621.273 100.99 10.1085 73.6431 607.102 101.763 6.73782 81.1393 -1291.14 ENERGY: 1792400 6391.8920 12313.6657 4989.3569 220.4994 -113320.5941 1288.2159 1.8083 0.0000 35283.7259 -52831.4300 309.1341 -88115.1559 -52643.4481 309.1590 -12326.8244 -43.0056 456979.2503 -22.2774 -20.9220 SMD 1792500 -16.9395 -4.4772 -12.5938 0 -0 16.2661 PRESSURE: 1792500 -11924.8 114.201 -118.343 114.201 -11329.8 364.006 -108.565 358.896 -14224.7 GPRESSURE: 1792500 340.44 177.288 -325.983 38.1296 686.455 212.539 -204.175 116.453 -1838.87 PRESSAVG: 1792500 531.479 48.8098 57.1432 48.8098 592.584 57.5506 64.3541 47.8903 -1182.98 GPRESSAVG: 1792500 534.576 46.0497 56.1159 59.508 589.824 45.3013 65.7046 61.6723 -1192.83 ENERGY: 1792500 6468.4267 12237.4196 5033.6030 239.7589 -113320.8217 1372.4962 1.1388 0.0000 35217.7857 -52750.1928 308.5563 -87967.9786 -52568.4801 309.8774 -12493.0870 -270.6597 457286.6713 -19.6378 -22.8100 SMD 1792600 -17.0985 -4.17995 -12.4382 0 0 -38.1509 PRESSURE: 1792600 -12056.4 229.838 -148.578 229.838 -11157.5 242.607 -143.382 237.792 -13510 GPRESSURE: 1792600 243.878 51.2138 -117.749 4.96642 1030.32 215.562 -368.929 -38.7472 -1245.36 PRESSAVG: 1792600 540.54 66.1848 69.8625 66.1848 709.206 -35.2563 78.4216 -38.9218 -1208.72 GPRESSAVG: 1792600 541.549 61.3455 72.269 57.1196 712.947 -31.8337 85.5136 -44.6979 -1205.04 ENERGY: 1792600 6467.2888 12376.9536 5017.4584 252.1052 -113235.7459 1353.6198 1.7540 0.0000 34988.2438 -52778.3223 306.5452 -87766.5661 -52598.9826 309.2731 -12241.2856 9.6113 457339.1271 13.6754 16.4853 SMD 1792700 -17.1993 -4.02383 -12.5296 0 0 -6.7442 PRESSURE: 1792700 -11685.1 -5.66042 135.942 -5.66042 -11497.1 106.924 141.223 113.698 -13056.4 GPRESSURE: 1792700 617.255 86.1405 105.876 15.577 553.542 55.9549 186.685 -89.3533 -1116.23 PRESSAVG: 1792700 538.135 53.1061 -6.59782 53.1061 456.281 22.906 -1.45433 24.0374 -1149.23 GPRESSAVG: 1792700 538.861 44.7234 -2.29336 64.924 450.987 28.0742 -7.44716 26.1134 -1149.58 ENERGY: 1792700 6325.0451 12201.2310 5040.2189 228.1257 -113320.0108 1414.1164 1.8674 0.0000 35363.0314 -52746.3749 309.8289 -88109.4063 -52558.1974 309.0414 -12079.5473 18.1880 457395.5328 -51.6040 -53.2436 SMD 1792800 -17.2136 -3.91133 -12.6452 0 -0 33.0813 PRESSURE: 1792800 -11332.7 295.382 -215.721 295.382 -11365.3 -233.725 -207.254 -227.173 -12831.4 GPRESSURE: 1792800 600.781 177.193 -50.477 128.8 617.53 -46.1149 -147.698 -172.226 -867.129 PRESSAVG: 1792800 557.818 126.379 17.0514 126.379 634.442 69.9483 26.7204 77.0445 -1181.7 GPRESSAVG: 1792800 552.058 138.134 12.4587 110.406 639.598 68.8604 36.8939 78.2117 -1190.9 ENERGY: 1792800 6396.1573 12326.7354 4962.9327 237.4418 -113288.2333 1421.8616 2.0165 0.0000 35196.2400 -52744.8480 308.3676 -87941.0880 -52564.0971 309.6192 -11843.1482 117.0607 456986.4497 3.5184 0.2527 SMD 1792900 -17.1315 -3.76525 -12.4354 0 0 -40.1461 PRESSURE: 1792900 -11922.4 125.769 184.499 125.769 -11708.1 -169.505 192.102 -155.437 -13398.6 GPRESSURE: 1792900 215.949 44.9468 324.017 160.086 638.618 -93.4908 173.885 -56.9424 -1421.6 PRESSAVG: 1792900 621.748 149.205 11.2851 149.205 650.634 -33.5994 17.9275 -23.602 -1271.55 GPRESSAVG: 1792900 625.821 150.292 14.5344 150.911 654.016 -38.5957 16.1539 -14.8745 -1263.05 ENERGY: 1792900 6397.2874 12199.5656 4996.9347 238.9239 -113042.7181 1039.1930 2.8666 0.0000 35339.7032 -52828.2437 309.6245 -88167.9468 -52639.0398 310.1170 -12343.0720 -189.0112 457367.4976 0.2772 5.5958 SMD 1793000 -17.1664 -3.58181 -12.4308 0 0 -42.1049 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1793000 -11807.3 333.048 -3.65428 333.048 -11596.8 -267.308 9.93987 -243.467 -13665.6 GPRESSURE: 1793000 612.723 140.885 149.188 257.74 677.844 -251.736 -10.935 -83.8185 -1610.16 PRESSAVG: 1793000 642.148 199.274 56.9474 199.274 524.579 -93.1249 69.2684 -72.3268 -1285.25 GPRESSAVG: 1793000 643.017 199.146 63.3979 195.516 531.598 -94.8643 59.3108 -68.9116 -1284.97 TIMING: 1793000 CPU: 12236.8, 0.0229239/step Wall: 12236.8, 0.0229239/step, 34.8062 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1793000 6346.0455 12398.2764 4991.4132 258.2321 -113324.8936 1212.0159 3.6505 0.0000 35261.1496 -52854.1104 308.9363 -88115.2600 -52671.0211 309.9191 -12356.5669 -106.5317 456680.6125 -39.5095 -36.7840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1793000 WRITING COORDINATES TO DCD FILE AT STEP 1793000 WRITING COORDINATES TO RESTART FILE AT STEP 1793000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1793000 FINISHED WRITING RESTART VELOCITIES SMD 1793100 -16.6513 -3.95778 -12.7145 0 -0 56.0875 PRESSURE: 1793100 -11786.3 160.055 14.1394 160.055 -11550.2 -230.543 20.5773 -210.93 -13000.2 GPRESSURE: 1793100 764.399 84.806 26.175 80.3786 731.726 -203.828 62.2038 -28.4911 -1135.09 PRESSAVG: 1793100 603.017 206.989 14.2792 206.989 683.016 -119.965 24.1243 -101.354 -1215.21 GPRESSAVG: 1793100 608.488 200.754 5.26948 220.686 670.456 -113.398 37.7771 -111.803 -1215.13 ENERGY: 1793100 6327.1059 12329.1881 5007.8297 260.1074 -113331.5074 1191.3931 2.9485 0.0000 35328.0219 -52884.9127 309.5222 -88212.9346 -52691.1280 309.8415 -12112.2411 120.3442 456868.4198 23.6063 21.2721 SMD 1793200 -16.3064 -4.49037 -12.5783 0 -0 8.44202 PRESSURE: 1793200 -11189.8 185.697 164.884 185.697 -12224.8 -186.416 166.105 -175.922 -13006.9 GPRESSURE: 1793200 1063.86 69.8827 49.6471 45.9697 197.497 -158.454 202.733 -108.42 -995.412 PRESSAVG: 1793200 550.12 64.3849 37.494 64.3849 572.596 -159.752 42.254 -145.227 -1188.52 GPRESSAVG: 1793200 537.506 68.3663 47.7012 64.2513 576.207 -156.815 38.8958 -147.671 -1186.96 ENERGY: 1793200 6387.0085 12384.7639 4975.0720 254.0062 -113384.5712 1184.6089 2.6504 0.0000 35401.2415 -52795.2199 310.1637 -88196.4614 -52618.8372 309.2338 -12140.4909 88.6489 457151.9610 -21.9360 -24.4170 SMD 1793300 -16.3485 -4.64328 -12.752 0 -0 68.4492 PRESSURE: 1793300 -11589.9 230.471 -7.98381 230.471 -11587.3 -147.067 -14.8787 -133.233 -13262.9 GPRESSURE: 1793300 500.298 179.922 -56.4582 182.499 576.9 -50.4396 -147.199 -172.094 -1397.47 PRESSAVG: 1793300 624.302 151.256 87.955 151.256 634.553 -159.4 85.0536 -144.596 -1249.91 GPRESSAVG: 1793300 623.168 155.524 83.1412 143.404 632.926 -164.421 80.8636 -147.326 -1251.29 ENERGY: 1793300 6345.5396 12452.5171 4996.9458 231.0984 -113211.9244 1118.9835 3.1718 0.0000 35283.4893 -52780.1789 309.1320 -88063.6683 -52592.4248 309.8470 -12146.6968 -106.7588 456710.9264 2.9818 1.6004 SMD 1793400 -16.8018 -4.36377 -12.2661 0 0 -100.717 PRESSURE: 1793400 -11387.3 146.642 134.195 146.642 -11249.6 -292.094 133.674 -278.521 -13100.8 GPRESSURE: 1793400 817.869 164.957 52.7891 283.471 732.959 -250.833 297.957 -162.096 -1370.15 PRESSAVG: 1793400 586.545 104.985 48.8128 104.985 641.316 -101.96 46.3853 -92.6603 -1100.39 GPRESSAVG: 1793400 586.927 88.5653 42.8741 113.132 647.66 -104.913 50.7929 -92.4889 -1106.53 ENERGY: 1793400 6345.7608 12330.2118 5088.4510 237.3537 -113324.8048 1130.3701 3.7005 0.0000 35405.7213 -52783.2356 310.2029 -88188.9569 -52596.8308 310.2638 -11912.5484 60.2250 455886.6734 42.4906 42.6849 SMD 1793500 -16.9376 -3.44238 -12.5375 0 0 -6.75762 PRESSURE: 1793500 -11617.4 200.745 121.203 200.745 -11325.4 -55.9744 120.933 -40.6698 -13259.5 GPRESSURE: 1793500 662.622 178.76 131.81 140.731 587.51 36.6395 229.251 -126.619 -1581.05 PRESSAVG: 1793500 591.197 64.3631 149.923 64.3631 660.257 -121.049 149.408 -106.145 -1220.85 GPRESSAVG: 1793500 589.255 72.8834 148.425 63.5374 655.399 -117.404 150.362 -99.6224 -1216.44 ENERGY: 1793500 6322.0358 12330.0853 5042.1030 239.7547 -113390.1379 1307.6397 3.8870 0.0000 35389.6279 -52755.0045 310.0619 -88144.6324 -52565.3515 310.1916 -12067.4190 -110.3055 456968.8383 10.2003 9.4055 SMD 1793600 -17.0249 -3.17989 -12.6054 0 -0 16.4547 PRESSURE: 1793600 -11493.9 -100.944 -189.574 -100.944 -11429.1 69.5062 -200.566 92.4788 -13500.9 GPRESSURE: 1793600 688.928 55.8823 -200.71 -100.163 677.113 127.528 -125.086 37.9875 -1528.91 PRESSAVG: 1793600 631.52 -116.905 -65.0875 -116.905 716.491 47.4023 -69.3324 70.8911 -1288.39 GPRESSAVG: 1793600 635.321 -113.967 -54.3657 -121.455 719.039 46.4521 -78.3056 73.2961 -1281.78 ENERGY: 1793600 6334.6139 12219.2619 5096.7548 250.1290 -113266.2353 1117.6593 3.4556 0.0000 35466.2498 -52778.1109 310.7332 -88244.3607 -52590.7955 310.4826 -12141.3246 -54.2910 456041.2852 19.8737 24.1923 SMD 1793700 -17.0848 -3.85341 -12.4558 0 0 -35.8348 PRESSURE: 1793700 -11324.3 177.124 153.758 177.124 -11484.8 -99.637 145.958 -83.8904 -13481.5 GPRESSURE: 1793700 723.445 135.614 109.335 193.557 636.568 -89.5272 121.22 112.209 -1420.55 PRESSAVG: 1793700 600.94 33.8406 -3.78223 33.8406 573.933 40.2955 -13.8239 59.881 -1279.52 GPRESSAVG: 1793700 598.556 27.3382 -6.43114 40.4518 574.385 39.1692 -20.4361 57.2359 -1284.28 ENERGY: 1793700 6289.6503 12198.0979 5081.3266 260.0584 -113283.5133 1252.3744 2.6887 0.0000 35339.5103 -52859.8066 309.6228 -88199.3169 -52669.1497 310.4627 -12096.8964 -20.1806 456499.4910 -34.8832 -37.1145 SMD 1793800 -16.8044 -4.32231 -12.8065 0 -0 85.6423 PRESSURE: 1793800 -11242.5 -238.991 58.7803 -238.991 -11411 335.849 52.3725 353.634 -12931.2 GPRESSURE: 1793800 829.371 -116.089 -44.0355 -209.878 796.568 -42.0216 97.4099 -0.914706 -855.257 PRESSAVG: 1793800 598.716 124.805 -58.9651 124.805 545.691 -4.64034 -68.2041 11.929 -1126.03 GPRESSAVG: 1793800 603.56 130.122 -65.6401 122.713 542.492 -6.4836 -51.194 6.13983 -1116.72 ENERGY: 1793800 6324.1230 12374.3613 5063.7151 245.0545 -113215.2759 1036.6997 2.9374 0.0000 35403.3470 -52765.0379 310.1821 -88168.3849 -52579.0817 309.9851 -11861.5635 256.8937 456020.0782 6.1267 9.7777 SMD 1793900 -16.5603 -4.39198 -12.4725 0 0 -30.7355 PRESSURE: 1793900 -11761.5 95.4149 48.9614 95.4149 -11401.6 437.799 39.8977 454.228 -13344.9 GPRESSURE: 1793900 536.253 67.0845 -0.18572 82.7826 541.107 158.596 -120.025 212.905 -1340.02 PRESSAVG: 1793900 685.813 93.5226 -103.966 93.5226 616.328 140.341 -113.835 159.643 -1176.4 GPRESSAVG: 1793900 686.651 88.5601 -95.0858 97.139 612.314 137.872 -113.102 165.964 -1182.09 ENERGY: 1793900 6442.2992 12260.5871 5025.5988 231.6115 -113104.1780 1147.7188 3.2574 0.0000 35236.7594 -52756.3459 308.7226 -87993.1053 -52570.7995 310.2849 -12169.3219 -87.5529 456167.0283 41.9121 38.9594 SMD 1794000 -16.5863 -4.35353 -12.2855 0 0 -96.0556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1794000 -11428.6 -19.3383 -436.07 -19.3383 -11532.3 -163.258 -437.463 -152.161 -13260.5 GPRESSURE: 1794000 928.356 57.6268 -278.833 -14.3761 591.185 -76.0708 -73.3246 -234.4 -963.963 PRESSAVG: 1794000 688.37 105.162 -36.667 105.162 508.068 2.46727 -41.1296 17.5777 -1208.29 GPRESSAVG: 1794000 683.934 124.085 -47.102 104.024 514.996 11.8144 -40.528 22.6505 -1207.83 TIMING: 1794000 CPU: 12259.7, 0.0229975/step Wall: 12259.7, 0.0229975/step, 34.9115 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1794000 6409.8452 12304.2008 4999.7077 269.0348 -113134.9608 1147.5906 2.1223 0.0000 35256.6239 -52745.8355 308.8966 -88002.4593 -52559.1143 309.1598 -12073.8125 185.1928 457075.4216 -3.9504 -2.9675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1794000 WRITING COORDINATES TO DCD FILE AT STEP 1794000 WRITING COORDINATES TO RESTART FILE AT STEP 1794000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1794000 FINISHED WRITING RESTART VELOCITIES SMD 1794100 -16.9304 -4.06017 -12.5262 0 0 -12.7941 PRESSURE: 1794100 -11551.8 64.3208 -58.2239 64.3208 -11524.3 36.4184 -57.5286 53.331 -13304 GPRESSURE: 1794100 1034.2 187.269 -61.1311 284.887 687.224 98.7848 185.913 88.2542 -1111.69 PRESSAVG: 1794100 567.615 132.885 2.98562 132.885 581.803 -32.4817 5.02736 -19.2773 -1198.82 GPRESSAVG: 1794100 580.613 124.136 4.32182 131.44 584.756 -31.252 -1.24147 -16.1252 -1200.56 ENERGY: 1794100 6453.6729 12274.7295 5001.9682 256.3074 -113447.8816 1239.8581 3.1922 0.0000 35435.4335 -52782.7197 310.4632 -88218.1532 -52599.0149 310.2656 -12126.7089 203.2430 455708.6510 -16.4675 -11.7306 SMD 1794200 -17.3062 -3.94397 -12.6738 0 -0 38.1428 PRESSURE: 1794200 -12681.5 156.876 141.8 156.876 -12051.3 197.522 142.085 209.136 -14051.4 GPRESSURE: 1794200 135.076 -101.74 204.039 263.795 70.9153 130.323 185.096 135.507 -1755.34 PRESSAVG: 1794200 769.803 80.3513 -66.231 80.3513 546.076 -47.063 -67.43 -32.886 -1250.39 GPRESSAVG: 1794200 764.747 78.3327 -72.1402 75.6309 536.189 -55.5503 -76.5334 -49.4072 -1252.12 ENERGY: 1794200 6468.7870 12357.4205 5024.8308 245.8940 -113329.3829 1042.5900 4.4325 0.0000 35493.0164 -52692.4118 310.9677 -88185.4282 -52503.1588 311.3381 -12928.0540 -516.4492 456549.5032 21.8312 16.2718 SMD 1794300 -17.2221 -4.46777 -12.5488 0 0 -5.63782 PRESSURE: 1794300 -12180.8 135.133 -125.819 135.133 -11010.5 157.05 -129.163 165.286 -13632 GPRESSURE: 1794300 564.481 -100.163 -136.177 -52.4165 794.886 360.524 -79.5347 180.672 -1295.79 PRESSAVG: 1794300 722.591 152.926 -67.9147 152.926 502.525 -35.8734 -69.5179 -25.8616 -1182.35 GPRESSAVG: 1794300 717.769 144.209 -61.1788 149.018 509.101 -34.1405 -65.0568 -22.1014 -1187.87 ENERGY: 1794300 6448.1733 12347.4295 5038.3214 274.2950 -113308.4925 1226.6452 3.1975 0.0000 35251.6443 -52718.7862 308.8530 -87970.4306 -52532.2317 310.4054 -12274.4231 21.1921 455924.5756 14.2551 12.9999 SMD 1794400 -16.952 -4.24999 -12.4976 0 0 -23.7608 PRESSURE: 1794400 -11512.7 2.50701 27.1167 2.50701 -10761.6 186.973 22.8287 199.492 -13191.4 GPRESSURE: 1794400 627.926 52.9091 33.7281 -148.211 938.813 116.979 98.0382 63.7987 -1111.39 PRESSAVG: 1794400 594.231 66.5674 -171.108 66.5674 541.65 -3.3718 -174.617 7.49209 -1189.4 GPRESSAVG: 1794400 587.159 71.4239 -162.495 66.4191 536.787 3.32317 -175.114 4.86391 -1186.59 ENERGY: 1794400 6431.3186 12317.2914 4960.9091 240.5692 -113187.5781 1065.5627 2.3897 0.0000 35451.4461 -52718.0912 310.6035 -88169.5373 -52532.9459 309.5435 -11821.9003 151.7813 456206.3929 -17.8400 -20.8818 SMD 1794500 -16.8492 -3.81967 -12.4198 0 0 -51.1388 PRESSURE: 1794500 -11735.2 401.693 -78.8152 401.693 -11459.8 349.836 -78.8919 370.125 -13206.7 GPRESSURE: 1794500 268.546 167.858 -33.4516 199.9 531.72 358.989 -207.598 309.687 -1418.53 PRESSAVG: 1794500 602.544 72.037 -38.945 72.037 573.247 27.0256 -41.5886 44.5515 -1132.93 GPRESSAVG: 1794500 607.616 82.4124 -52.1265 64.3094 573.498 14.1906 -31.8237 50.8701 -1127.42 ENERGY: 1794500 6465.7668 12341.0037 5027.7149 253.4898 -113220.2877 1229.2205 3.1071 0.0000 35154.7314 -52745.2537 308.0039 -87899.9850 -52556.4613 310.1215 -12133.8899 -206.0875 457164.2630 14.2863 17.8986 SMD 1794600 -16.8129 -4.04213 -12.5053 0 0 -21.7758 PRESSURE: 1794600 -11209.5 -153.325 363.33 -153.325 -11776.3 74.0116 370.389 107.993 -12831.4 GPRESSURE: 1794600 827.922 11.664 228.96 -51.4977 408.931 42.7288 203.129 44.5951 -904.2 PRESSAVG: 1794600 629.501 133.371 3.23896 133.371 562.195 -88.4369 7.55325 -61.2907 -1142.35 GPRESSAVG: 1794600 623.316 125.037 16.3024 142.148 570.924 -86.8635 -5.634 -62.3744 -1149.34 ENERGY: 1794600 6433.9986 12296.8362 5049.8881 244.6408 -113523.7427 1315.2488 6.1107 0.0000 35447.3832 -52729.6364 310.5679 -88177.0195 -52548.1553 310.4611 -11939.0861 110.8845 456622.7855 16.4503 14.9672 SMD 1794700 -16.8132 -4.30355 -12.6493 0 -0 27.8834 PRESSURE: 1794700 -11684.9 157.56 -183.885 157.56 -11668 355.721 -174.2 381.642 -12963.5 GPRESSURE: 1794700 518.6 208.389 -134.402 185.665 416.283 90.0248 -63.3599 175.203 -1232.13 PRESSAVG: 1794700 621.908 5.01965 -7.17865 5.01965 597.814 -15.8461 0.647417 12.4989 -1183.59 GPRESSAVG: 1794700 634.893 6.00601 -16.7529 19.7724 600.322 -21.6209 16.7119 12.7 -1192.8 ENERGY: 1794700 6333.6406 12326.1249 5021.7029 277.5271 -113294.4510 1202.5346 3.6354 0.0000 35357.3401 -52771.9454 309.7790 -88129.2855 -52583.2297 310.4460 -12105.4892 -99.0810 456097.3661 12.0429 14.1375 SMD 1794800 -16.7013 -4.55756 -12.7375 0 -0 58.1885 PRESSURE: 1794800 -11410.5 75.9826 175.145 75.9826 -11822.8 -148.336 176.19 -118.063 -12746.5 GPRESSURE: 1794800 961.933 139.259 56.766 74.7252 613.623 -52.4596 26.5568 -47.5754 -939.104 PRESSAVG: 1794800 677.006 81.3059 40.78 81.3059 643.948 -122.257 45.1253 -93.0242 -1276.02 GPRESSAVG: 1794800 677.921 83.833 44.7151 71.5873 638.052 -115.255 41.301 -93.8479 -1262.8 ENERGY: 1794800 6417.3556 12238.1768 4975.2849 262.8744 -113399.1093 1255.1834 3.6649 0.0000 35507.3958 -52739.1735 311.0937 -88246.5694 -52552.4516 309.9490 -11993.2641 212.1509 455521.8362 14.9782 17.7241 SMD 1794900 -17.1326 -4.27164 -12.8531 0 -0 97.996 PRESSURE: 1794900 -11816.3 -251.564 -53.3525 -251.564 -11454.5 -227.669 -53.605 -205.748 -13478.2 GPRESSURE: 1794900 668.84 -136.27 40.8766 -45.8611 789.814 -43.9546 43.6251 -174.201 -1456.02 PRESSAVG: 1794900 539.624 66.2463 56.8838 66.2463 655.953 -82.4317 57.7024 -56.9148 -1223.08 GPRESSAVG: 1794900 535.616 58.2088 54.2412 67.7687 647.843 -82.4202 55.6758 -61.9711 -1220.14 ENERGY: 1794900 6338.0985 12255.7748 5017.6095 227.4671 -112987.6772 1169.5552 2.6946 0.0000 35201.5680 -52774.9095 308.4142 -87976.4775 -52586.4230 309.9505 -12249.6462 0.8769 458005.4513 -9.1681 -12.2253 SMD 1795000 -17.1593 -3.87187 -12.5254 0 0 -16.1726 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1795000 -11993.8 199.27 200.503 199.27 -11808.7 -66.6235 207.539 -44.2195 -13261.8 GPRESSURE: 1795000 794.069 71.7831 231.985 105.702 479.085 -219.802 137.927 166.831 -1407.38 PRESSAVG: 1795000 644.798 66.1286 -53.7339 66.1286 642.528 -22.1019 -49.6882 1.11766 -1304.46 GPRESSAVG: 1795000 643.511 63.4151 -44.7901 59.1395 647.218 -19.4834 -50.9939 8.62332 -1311.17 TIMING: 1795000 CPU: 12282.7, 0.0229291/step Wall: 12282.7, 0.0229291/step, 34.8013 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1795000 6416.9987 12321.7009 4999.9066 248.0982 -113642.8536 1519.4928 3.3326 0.0000 35371.6146 -52761.7092 309.9041 -88133.3238 -52581.8824 309.6488 -12354.7306 -44.7425 456117.6857 -5.7121 -6.8141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1795000 WRITING COORDINATES TO DCD FILE AT STEP 1795000 WRITING COORDINATES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART VELOCITIES SMD 1795100 -17.0798 -3.62513 -12.964 0 -0 135.835 PRESSURE: 1795100 -11880.5 -19.6025 277.452 -19.6025 -11336.7 184.392 276.789 212.373 -13646.1 GPRESSURE: 1795100 445.457 -36.0573 79.3699 -192.26 694.815 98.1584 79.545 89.6818 -1560.11 PRESSAVG: 1795100 638.665 33.9213 49.3483 33.9213 739.373 -36.3928 52.3521 -11.6767 -1318.25 GPRESSAVG: 1795100 639.164 36.2196 52.0403 34.4562 737.742 -33.3982 43.1488 -21.1745 -1315.35 ENERGY: 1795100 6373.4859 12257.3977 5036.4447 250.4523 -113136.5416 1092.8656 3.6893 0.0000 35382.3287 -52739.8775 309.9980 -88122.2061 -52550.8908 310.0726 -12287.7645 -139.9462 457669.2861 19.9288 20.5193 SMD 1795200 -17.1077 -3.93474 -13.0095 0 -0 151.293 PRESSURE: 1795200 -11444.6 157.862 238.995 157.862 -11597 4.58353 240.264 31.9558 -13077 GPRESSURE: 1795200 826.016 55.7078 143.552 182.752 670.327 -54.4039 -100.156 -152.172 -1089.22 PRESSAVG: 1795200 559.199 -40.8191 38.4698 -40.8191 494.837 -61.0774 39.5109 -32.2423 -1120.7 GPRESSAVG: 1795200 556.013 -31.4843 24.441 -39.238 504.22 -58.084 57.2109 -29.587 -1125.69 ENERGY: 1795200 6312.6964 12133.2718 5009.7491 255.1703 -113062.5850 1114.2139 2.1445 0.0000 35328.7032 -52906.6358 309.5281 -88235.3390 -52712.2499 309.4109 -12039.5499 135.7086 457160.9012 -22.2214 -21.8196 LDB: ============= START OF LOAD BALANCING ============== 12294.9 LDB: ============== END OF LOAD BALANCING =============== 12294.9 SMD 1795300 -17.1622 -4.40754 -12.5723 0 0 -0.948888 PRESSURE: 1795300 -11402.7 56.2665 -178.326 56.2665 -11322.4 -32.6307 -178.097 -5.65508 -12598.7 GPRESSURE: 1795300 639.216 174.888 -139.719 91.081 629.881 79.664 -32.79 67.8054 -740.656 PRESSAVG: 1795300 526.259 -11.4902 29.4116 -11.4902 646.918 -35.8135 31.6617 -6.78391 -1122.63 GPRESSAVG: 1795300 526.062 -18.9771 37.0858 -7.04313 634.712 -36.5711 17.6493 -10.1579 -1117.79 ENERGY: 1795300 6361.2786 12220.7132 5028.4949 265.8670 -113165.4198 1299.0043 3.2669 0.0000 35207.7863 -52779.0085 308.4687 -87986.7948 -52595.1755 309.1343 -11774.5931 176.1470 456624.7944 16.8486 14.3296 LDB: ============= START OF LOAD BALANCING ============== 12297.2 LDB: TIME 12297.2 LOAD: AVG 1.50769 MAX 1.55094 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22573 LDB: TIME 12297.2 LOAD: AVG 1.50769 MAX 1.55094 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22573 LDB: ============== END OF LOAD BALANCING =============== 12297.2 SMD 1795400 -16.8885 -3.94627 -12.7804 0 -0 71.0217 PRESSURE: 1795400 -11709.6 297.232 -249.782 297.232 -11659.9 -244.573 -252.549 -217.279 -13561.5 GPRESSURE: 1795400 474.14 85.0054 -141.237 -41.1509 514.837 -312.668 -8.94388 -159.72 -1433.4 PRESSAVG: 1795400 637.612 94.3435 -21.2941 94.3435 610.821 -60.6278 -22.9161 -32.3595 -1241.95 GPRESSAVG: 1795400 647.362 95.8979 -20.3137 83.4578 616.626 -61.1083 -14.9993 -28.8099 -1247.51 ENERGY: 1795400 6372.9294 12289.1130 5055.4783 268.5655 -113335.8630 1360.1733 4.2637 0.0000 35168.1308 -52817.2090 308.1213 -87985.3398 -52631.1085 309.3807 -12310.3406 -148.1420 456842.7821 2.1612 5.4941 SMD 1795500 -16.6452 -4.03719 -12.2963 0 0 -97.5218 PRESSURE: 1795500 -11888.8 -86.5714 107.043 -86.5714 -11327.4 -106.489 108.669 -82.3964 -13004.9 GPRESSURE: 1795500 448.579 -79.2285 193.127 -36.8611 987.084 -43.7291 280.866 10.9865 -701.78 PRESSAVG: 1795500 569.226 -34.0041 126.932 -34.0041 698.473 49.1935 126.271 73.5986 -1200.11 GPRESSAVG: 1795500 570.973 -25.784 124.425 -27.2146 697.723 36.3744 122.255 67.5414 -1198.84 ENERGY: 1795500 6416.9420 12086.0505 5038.6720 263.2922 -113408.4774 1330.1064 2.4609 0.0000 35538.0405 -52732.9129 311.3622 -88270.9535 -52539.5283 310.1116 -12073.7101 244.6276 456285.2986 22.5307 23.2861 SMD 1795600 -16.5032 -4.82927 -12.4588 0 0 -41.4127 PRESSURE: 1795600 -11978 -178.748 -137.174 -178.748 -11947.1 77.3529 -142.067 104.938 -13886 GPRESSURE: 1795600 409.344 -80.6893 -88.2379 -171.925 334.307 118.639 -56.6028 -3.64765 -1799.14 PRESSAVG: 1795600 531.424 -62.7418 58.755 -62.7418 728.234 -3.36029 57.4003 24.7023 -1182.73 GPRESSAVG: 1795600 521.553 -72.0092 58.0927 -65.4538 729.372 3.00368 69.7463 38.5661 -1173.47 ENERGY: 1795600 6502.4964 12276.8804 5019.8530 255.3741 -113327.3522 1239.1023 3.3059 0.0000 35273.1803 -52757.1597 309.0417 -88030.3400 -52576.3260 310.4754 -12603.7040 -351.8301 456940.6319 25.6441 25.8194 SMD 1795700 -17.0027 -4.53139 -12.3385 0 0 -83.5323 PRESSURE: 1795700 -11710 22.3086 338.296 22.3086 -11304.3 67.9138 334.349 103.393 -12814.9 GPRESSURE: 1795700 862.481 64.3563 146.603 -115.286 909.771 115.23 102.688 -19.7141 -464.933 PRESSAVG: 1795700 574.768 -72.3228 50.7897 -72.3228 654.489 53.5368 44.4228 86.373 -1212.24 GPRESSAVG: 1795700 575.711 -69.3705 52.8559 -59.0259 648.922 48.0525 34.3315 88.4662 -1212.98 ENERGY: 1795700 6422.1181 12161.0279 5071.7338 244.8900 -113442.6615 1353.1743 4.2188 0.0000 35421.8794 -52763.6191 310.3445 -88185.4986 -52575.6729 310.7231 -11943.0691 435.7731 456139.4204 5.6732 3.8855 SMD 1795800 -17.17 -3.85427 -12.2151 0 0 -126.749 PRESSURE: 1795800 -11874 -193.628 211.672 -193.628 -11986.4 -140.83 213.002 -108.887 -13623.1 GPRESSURE: 1795800 630.5 -243.624 105.19 -65.374 379.487 -5.52086 -16.1754 -70.1666 -1513.11 PRESSAVG: 1795800 571.307 -61.915 17.0102 -61.915 591.669 -37.4139 14.2587 -2.38471 -1186.73 GPRESSAVG: 1795800 568.647 -59.7948 22.16 -72.6759 590.141 -32.0876 7.96228 -14.9138 -1191.18 ENERGY: 1795800 6526.8532 12192.4108 5026.8402 254.9109 -113325.9647 1161.9716 3.2102 0.0000 35416.7705 -52742.9972 310.2997 -88159.7677 -52567.4054 310.7116 -12494.5328 -167.7061 456460.8987 -7.9193 -10.7978 SMD 1795900 -17.1552 -3.42104 -12.7131 0 -0 45.8957 PRESSURE: 1795900 -11565.6 -253.739 69.3987 -253.739 -12103.1 87.8132 75.8817 117.244 -12994.8 GPRESSURE: 1795900 533.104 -122.477 27.8481 -77.4485 194.962 286.458 -48.9626 188.971 -1236.94 PRESSAVG: 1795900 642.501 17.8291 -25.94 17.8291 607.034 -12.4351 -21.5461 20.1569 -1175.64 GPRESSAVG: 1795900 645.709 17.2136 -31.94 16.8624 602.282 -2.84742 -18.064 18.7035 -1180.2 ENERGY: 1795900 6535.5549 12227.1677 5042.8076 245.6603 -113468.5006 1257.9732 2.8557 0.0000 35274.8728 -52881.6083 309.0565 -88156.4811 -52694.9671 309.9131 -12221.1342 -169.6233 456951.1505 24.6321 22.5959 SMD 1796000 -17.0152 -3.50724 -12.801 0 -0 76.0909 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1796000 -11188.9 -278.541 229.191 -278.541 -11568.9 -216.71 233.821 -197.249 -13289 GPRESSURE: 1796000 664.29 -132.017 125.212 -271.211 251.875 49.7304 44.0937 -126.328 -1194.32 PRESSAVG: 1796000 702.243 81.5546 119.175 81.5546 529.101 -19.449 124.846 7.18092 -1215.06 GPRESSAVG: 1796000 703.189 79.5577 119.189 79.4735 537.801 -17.361 129.428 4.23697 -1209.79 TIMING: 1796000 CPU: 12305.5, 0.0228585/step Wall: 12305.5, 0.0228585/step, 34.6877 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1796000 6375.5117 12260.3622 4999.3028 260.5871 -113348.0598 1272.2659 1.3485 0.0000 35291.0552 -52887.6264 309.1983 -88178.6817 -52705.6791 309.7450 -12015.5940 -92.7179 456747.0747 5.4269 10.4008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1796000 WRITING COORDINATES TO DCD FILE AT STEP 1796000 WRITING COORDINATES TO RESTART FILE AT STEP 1796000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1796000 FINISHED WRITING RESTART VELOCITIES SMD 1796100 -17.226 -4.15832 -12.9043 0 -0 111.633 PRESSURE: 1796100 -11235.6 57.2094 102.1 57.2094 -11594.9 -27.4143 106.569 -9.73459 -12880.9 GPRESSURE: 1796100 680.131 16.3523 278.722 248.868 428.913 -145.4 32.2624 -46.8161 -861.125 PRESSAVG: 1796100 691.741 33.1475 76.3134 33.1475 526.027 -4.92596 80.3404 9.64085 -1267.43 GPRESSAVG: 1796100 684.988 19.3136 75.6169 37.5997 523.857 -14.812 80.4903 12.8336 -1254.7 ENERGY: 1796100 6434.4621 12231.7474 4973.9233 253.6125 -113384.6082 1254.2091 1.4155 0.0000 35348.4990 -52886.7393 309.7016 -88235.2382 -52698.7084 309.5065 -11903.7764 82.6400 456677.7631 -16.5548 -15.2860 SMD 1796200 -17.4386 -4.46779 -12.6297 0 -0 15.8626 PRESSURE: 1796200 -11587.8 -161.922 -48.0036 -161.922 -11565.4 4.83358 -36.8875 23.8514 -13288 GPRESSURE: 1796200 522.672 -159.925 105.999 -87.5778 565.205 17.0776 -49.6746 -62.5163 -1316.04 PRESSAVG: 1796200 631.406 20.1582 -86.0943 20.1582 746.775 64.9288 -75.8675 82.2566 -1267.28 GPRESSAVG: 1796200 639.045 27.1039 -77.0562 11.6542 752.573 60.1323 -79.2333 87.0284 -1275.85 ENERGY: 1796200 6380.8777 12313.4936 5054.7591 259.8150 -113275.0009 1211.2962 2.0056 0.0000 35214.5551 -52838.1985 308.5280 -88052.7537 -52649.2555 310.0378 -12147.0438 -76.0527 457068.5536 36.9685 38.5883 SMD 1796300 -17.2043 -3.72126 -12.4217 0 0 -56.7376 PRESSURE: 1796300 -11281.5 -53.418 84.0654 -53.418 -11772.5 164.228 89.9708 193.432 -12978.6 GPRESSURE: 1796300 1073.3 64.5132 134.903 -90.73 678.349 59.6632 74.9637 82.8488 -831.901 PRESSAVG: 1796300 482.878 5.4662 42.2152 5.4662 734.828 7.38764 51.5418 29.3483 -1187.59 GPRESSAVG: 1796300 485.644 12.6367 35.0557 11.6518 736.137 21.327 57.5124 23.837 -1184.79 ENERGY: 1796300 6377.5345 12290.4474 4999.5937 258.7644 -113560.8658 1407.2003 2.5013 0.0000 35383.8585 -52840.9659 310.0114 -88224.8243 -52657.1979 309.6023 -12010.8977 306.5822 455639.9663 10.0371 12.3301 SMD 1796400 -17.0237 -3.54672 -12.5948 0 -0 3.07272 PRESSURE: 1796400 -11522.7 120.057 -27.2098 120.057 -11544.6 77.0845 -28.3175 109.785 -13453.9 GPRESSURE: 1796400 920.704 12.5544 -81.7102 38.2766 837.293 77.3805 -6.34288 283.791 -1330.87 PRESSAVG: 1796400 664.888 -73.392 66.9448 -73.392 468.75 84.6095 67.7569 118.335 -1124.9 GPRESSAVG: 1796400 657.171 -80.8952 69.18 -75.615 458.026 81.2849 58.4347 114.55 -1126.78 ENERGY: 1796400 6412.5354 12211.7534 5024.9451 274.2964 -113487.8698 1222.7915 2.8733 0.0000 35597.1852 -52741.4896 311.8804 -88338.6749 -52553.7214 311.0259 -12173.7430 142.3754 455705.7111 2.9138 -3.8604 SMD 1796500 -17.376 -3.96591 -12.673 0 -0 29.889 PRESSURE: 1796500 -11760.4 -290.982 -141.607 -290.982 -11571.9 -92.4966 -135.908 -58.7468 -13317.3 GPRESSURE: 1796500 732.412 -346.331 -59.8157 -133.906 585.271 -24.9902 31.5143 -33.6853 -1225.25 PRESSAVG: 1796500 602.276 -102.502 1.53934 -102.502 539.625 32.9224 3.71889 64.6239 -1209.31 GPRESSAVG: 1796500 608.068 -88.4606 1.07329 -102.336 540.551 27.8021 3.56468 66.8851 -1209.26 ENERGY: 1796500 6419.7166 12280.3901 4954.6420 252.1478 -113658.2544 1385.2378 3.2226 0.0000 35593.3756 -52769.5219 311.8470 -88362.8975 -52578.9285 310.4744 -12216.5337 30.8119 456144.9531 -22.4701 -20.2125 SMD 1796600 -17.5584 -3.90145 -12.7413 0 -0 53.2484 PRESSURE: 1796600 -11950.5 8.59619 236.975 8.59619 -11998.6 67.29 246.098 95.6997 -13846.7 GPRESSURE: 1796600 340.302 -139.072 189.584 9.53447 308.241 81.2657 258.605 60.7278 -1534.25 PRESSAVG: 1796600 709.933 20.1966 90.8294 20.1966 603.403 -23.7953 99.6896 5.28523 -1089.76 GPRESSAVG: 1796600 699.628 12.2991 84.8727 17.696 607.232 -14.3754 107.915 12.065 -1079.11 ENERGY: 1796600 6269.9794 12321.3810 5105.2625 268.9095 -113399.8623 1222.3393 3.5172 0.0000 35400.9589 -52807.5144 310.1612 -88208.4733 -52610.0614 310.7925 -12598.6134 -295.2361 456803.9032 74.5264 75.9182 SMD 1796700 -17.1326 -3.99827 -12.2842 0 0 -105.889 PRESSURE: 1796700 -11956.3 -363.986 -38.1382 -363.986 -11146.6 -162.842 -28.9411 -139.21 -13377.6 GPRESSURE: 1796700 603.782 -137.159 -162.2 -223.607 946.877 -33.3771 15.0928 -12.7642 -1453.92 PRESSAVG: 1796700 674.079 -32.7002 23.0786 -32.7002 604.996 -5.68673 32.365 20.4264 -1285.05 GPRESSAVG: 1796700 679.407 -32.9944 19.6434 -16.1354 602.648 -11.4326 27.6535 23.2167 -1292.35 ENERGY: 1796700 6465.7045 12205.8259 5003.1238 223.0830 -113372.1611 1442.5523 3.0234 0.0000 35282.1944 -52746.6540 309.1206 -88028.8483 -52557.6662 310.8094 -12160.1825 32.2465 455985.7896 -1.9925 -3.4326 SMD 1796800 -16.8907 -4.00544 -12.1793 0 0 -142.674 PRESSURE: 1796800 -11445.3 436.026 -126.271 436.026 -11275.4 -22.1134 -116.13 10.0119 -12409.3 GPRESSURE: 1796800 916.096 149.374 37.9095 298.238 750.183 -43.2177 -35.7961 175.089 -455.636 PRESSAVG: 1796800 470.592 47.2921 7.89633 47.2921 650.755 51.4816 15.7797 77.2383 -1038.81 GPRESSAVG: 1796800 473.31 45.1988 7.79273 30.5477 654.157 48.0284 16.9122 77.7479 -1045.74 ENERGY: 1796800 6404.2535 12348.6135 5001.8462 259.2887 -113435.0459 1292.4914 3.9993 0.0000 35335.2078 -52789.3456 309.5851 -88124.5534 -52599.8722 310.4533 -11710.0041 403.5478 456040.6468 27.5108 27.2433 SMD 1796900 -16.8378 -3.96191 -12.3336 0 0 -89.4064 PRESSURE: 1796900 -12125.4 253.659 89.144 253.659 -11532.7 228.593 103.318 253.023 -13375.2 GPRESSURE: 1796900 279.409 261.69 49.0547 19.4799 354.425 314.822 29.3633 299.103 -1291.41 PRESSAVG: 1796900 555.973 115.306 -30.4688 115.306 672.141 -70.1488 -16.155 -47.3738 -1295.48 GPRESSAVG: 1796900 565.418 117.103 -30.5327 117.358 661.546 -64.0131 -20.4626 -53.0512 -1291.32 ENERGY: 1796900 6343.7366 12269.8333 4952.0609 270.5801 -113555.9068 1309.6905 3.4611 0.0000 35572.7099 -52833.8342 311.6660 -88406.5441 -52643.4154 310.8154 -12344.3970 -219.1903 455445.0913 -22.4553 -21.4523 SMD 1797000 -16.586 -3.81071 -12.784 0 -0 66.7152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1797000 -11948.1 289.623 170.821 289.623 -11476.9 -89.3313 177.727 -59.2704 -12623.9 GPRESSURE: 1797000 273.124 141.074 36.32 28.1408 534.931 -238.221 56.418 -71.0232 -814.951 PRESSAVG: 1797000 488.6 99.1066 -0.990943 99.1066 696.85 47.2418 8.42063 77.06 -1187.7 GPRESSAVG: 1797000 474.92 99.1951 7.38615 102.675 699.625 42.5129 19.9654 80.4324 -1190.59 TIMING: 1797000 CPU: 12328.5, 0.0229614/step Wall: 12328.5, 0.0229614/step, 34.8375 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1797000 6332.1589 12247.0746 5019.9700 249.5892 -113121.6883 1112.2764 3.4495 0.0000 35453.0438 -52704.1259 310.6175 -88157.1697 -52513.3309 310.4312 -12016.2538 -2.2984 456634.6766 -0.7488 -5.3496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1797000 WRITING COORDINATES TO DCD FILE AT STEP 1797000 WRITING COORDINATES TO RESTART FILE AT STEP 1797000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1797000 FINISHED WRITING RESTART VELOCITIES SMD 1797100 -16.5319 -3.63204 -12.6481 0 -0 19.1428 PRESSURE: 1797100 -11300.8 131.551 -24.5655 131.551 -11764.2 304.772 -12.9029 335.541 -13608.7 GPRESSURE: 1797100 837.789 -69.5097 -75.9959 151.301 496.857 202.101 -70.4179 208.076 -1356.87 PRESSAVG: 1797100 647.682 41.7969 -34.4446 41.7969 645.075 -79.2721 -22.1487 -50.5516 -1250.28 GPRESSAVG: 1797100 651.657 37.731 -41.4437 43.688 654.705 -76.9087 -20.6171 -57.2624 -1244.08 ENERGY: 1797100 6419.4735 12352.8781 5003.8412 245.8082 -113529.9770 1469.2793 4.1815 0.0000 35315.6188 -52718.8965 309.4135 -88034.5152 -52535.2478 310.8030 -12224.5576 -7.4083 456496.0227 14.1572 20.7621 SMD 1797200 -17.1135 -3.84497 -12.6768 0 -0 28.7554 PRESSURE: 1797200 -11325.8 86.5437 32.3859 86.5437 -11009 -89.166 41.1577 -57.4952 -13191.3 GPRESSURE: 1797200 1143.71 8.58734 65.7936 106.463 1110.24 -66.1178 -34.4302 150.592 -903.323 PRESSAVG: 1797200 639.458 118.845 -48.0322 118.845 615.754 -49.055 -36.9218 -19.8307 -1241.48 GPRESSAVG: 1797200 635.78 123.349 -42.7088 107.034 621.712 -60.3069 -50.6418 -10.7446 -1236.7 ENERGY: 1797200 6408.9145 12186.4911 4999.6304 262.2836 -113620.9818 1530.0071 2.6271 0.0000 35451.0000 -52780.0280 310.5996 -88231.0280 -52595.0718 310.5682 -11842.0435 450.2070 455236.6568 4.5780 6.9310 SMD 1797300 -17.7157 -3.78652 -12.6462 0 -0 17.7836 PRESSURE: 1797300 -11411.9 38.6286 40.4717 38.6286 -11453.1 -38.8652 51.6775 -19.8181 -13366.3 GPRESSURE: 1797300 882.038 147.009 -67.1079 -44.4851 594.701 -21.6532 138.524 -29.9655 -1219.36 PRESSAVG: 1797300 611.37 149.213 6.61762 149.213 635.402 -88.2014 16.9089 -59.8229 -1245.83 GPRESSAVG: 1797300 613.511 147.399 -1.02427 149.891 632.448 -77.2804 28.8555 -67.5617 -1253.63 ENERGY: 1797300 6347.5113 12304.5520 5036.1447 253.9737 -113463.7163 1236.6750 2.4691 0.0000 35478.0797 -52804.3109 310.8369 -88282.3906 -52611.7794 310.9022 -12077.1120 85.7923 455787.0097 0.3142 -2.5566 SMD 1797400 -17.5558 -3.69421 -12.8432 0 -0 85.861 PRESSURE: 1797400 -11913.9 -157.429 -66.7585 -157.429 -12002.9 -67.0859 -56.3077 -56.8665 -14192 GPRESSURE: 1797400 113.821 -41.9582 -163.96 -240.271 153.517 -149.258 23.6068 30.4766 -2012.24 PRESSAVG: 1797400 694.713 86.0908 23.7636 86.0908 657.838 -107.703 37.1436 -92.2873 -1360.76 GPRESSAVG: 1797400 691.763 89.911 30.5563 95.6285 661.113 -112.855 39.5326 -90.6195 -1360.53 ENERGY: 1797400 6450.1588 12216.9015 4956.1600 247.8540 -113050.3286 971.7726 2.4731 0.0000 35367.4343 -52837.5744 309.8675 -88205.0087 -52654.3646 310.1222 -12702.9336 -581.6327 457002.9485 -2.7349 -2.5519 SMD 1797500 -16.9337 -3.69015 -12.644 0 -0 16.3303 PRESSURE: 1797500 -10889.6 263.411 84.9072 263.411 -11308.5 -83.339 95.3165 -67.4361 -12935.3 GPRESSURE: 1797500 1065.09 314.365 -39.1702 103.727 918.551 31.2172 -31.2951 87.8988 -1091.62 PRESSAVG: 1797500 631.317 32.3906 1.54243 32.3906 643.261 0.212419 12.7934 15.5518 -1257.99 GPRESSAVG: 1797500 642.511 27.0017 -5.88429 28.4908 643.763 6.76974 9.89395 21.1769 -1264.6 ENERGY: 1797500 6464.4963 12316.2187 5002.1302 239.6910 -113378.2723 1232.2068 3.2030 0.0000 35227.4478 -52892.8784 308.6410 -88120.3262 -52709.9491 309.3169 -11711.1241 297.3424 456734.1866 5.5306 7.2252 SMD 1797600 -17.0409 -3.34676 -12.6517 0 -0 18.6546 PRESSURE: 1797600 -11536.6 -146.336 -245.596 -146.336 -11394 -241.52 -241.617 -223.039 -13384.6 GPRESSURE: 1797600 357.811 49.9808 -89.1119 -27.2024 1034.33 -21.2559 26.4759 -204.984 -1316.32 PRESSAVG: 1797600 578.734 25.2635 43.0467 25.2635 743.564 -41.1613 48.349 -24.1949 -1381.91 GPRESSAVG: 1797600 571.751 32.5582 61.52 29.5307 732.759 -40.3341 45.3495 -28.8366 -1366.95 ENERGY: 1797600 6383.2976 12244.5029 5022.5494 274.9211 -113375.9003 1241.1475 1.8277 0.0000 35288.2906 -52919.3634 309.1741 -88207.6540 -52732.6236 309.8761 -12105.0719 25.2755 457161.0405 -19.8695 -20.8121 SMD 1797700 -17.7465 -3.59539 -12.505 0 0 -32.6557 PRESSURE: 1797700 -11819.7 67.7432 141.293 67.7432 -11764.6 -11.7509 151.402 7.75031 -13251.6 GPRESSURE: 1797700 539.624 183.169 140.984 56.2082 733.236 71.2087 132.258 112.293 -1076.54 PRESSAVG: 1797700 618.415 5.67901 -4.19178 5.67901 695.608 -59.2253 10.371 -43.4724 -1279.88 GPRESSAVG: 1797700 622.816 1.03697 -9.22546 0.883431 690.411 -60.2013 9.2514 -45.9444 -1276.76 ENERGY: 1797700 6372.5066 12274.1544 5026.6944 260.6232 -113547.9182 1329.9122 2.3339 0.0000 35423.7440 -52857.9494 310.3608 -88281.6934 -52671.5488 310.0717 -12278.6461 65.4386 456952.7555 11.3818 12.1567 SMD 1797800 -16.7803 -4.49856 -12.5327 0 0 -23.3657 PRESSURE: 1797800 -11580.1 362.423 -120.6 362.423 -11079.1 -307.71 -105.933 -294.111 -12881.8 GPRESSURE: 1797800 1136.71 171.505 -78.4876 226.524 1341.66 -146.233 -93.066 -60.3244 -534.544 PRESSAVG: 1797800 556.415 34.3434 17.5895 34.3434 802.563 -100.954 30.6697 -86.3098 -1296.81 GPRESSAVG: 1797800 561.713 33.5053 8.23665 32.4224 804.578 -107.626 27.3325 -76.2434 -1301.53 ENERGY: 1797800 6511.0069 12274.3559 5009.6848 274.7599 -113823.2796 1699.0735 2.1545 0.0000 35150.0909 -52902.1533 307.9632 -88052.2443 -52721.8513 310.3447 -11847.0119 647.9405 455835.1881 20.7210 21.5860 SMD 1797900 -16.6184 -4.7224 -12.4191 0 0 -63.1999 PRESSURE: 1797900 -12001.1 117.503 -89.2175 117.503 -11251.4 -175.569 -72.0266 -162.522 -13645.8 GPRESSURE: 1797900 579.761 -105.255 191.567 138.801 801.163 -55.0006 218.471 -35.3019 -1337.18 PRESSAVG: 1797900 563.676 45.1244 -0.392232 45.1244 809.198 -151.824 15.805 -138.054 -1360.33 GPRESSAVG: 1797900 551.768 47.1222 7.07626 41.6733 809.154 -140.637 16.9962 -150.558 -1359.57 ENERGY: 1797900 6404.6093 12277.5149 4979.7785 273.0942 -113416.4140 1272.1061 2.1947 0.0000 35226.8093 -52980.3069 308.6354 -88207.1162 -52802.1602 310.5185 -12299.4378 14.5801 456605.4757 4.1801 0.4490 SMD 1798000 -16.4168 -3.78975 -12.2891 0 0 -108.698 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1798000 -11623.6 91.2831 -98.0671 91.2831 -11231.4 -51.6201 -86.0366 -36.6644 -13565.8 GPRESSURE: 1798000 772.687 125.838 50.9301 96.6778 651.781 246.944 -113.893 268.735 -1291.71 PRESSAVG: 1798000 559.436 37.4448 3.11139 37.4448 785.299 -191.231 18.0869 -176.085 -1278.53 GPRESSAVG: 1798000 565.84 38.108 -0.0565165 40.9389 783.809 -197.95 18.8622 -174.911 -1278.45 TIMING: 1798000 CPU: 12351.5, 0.0229725/step Wall: 12351.5, 0.0229725/step, 34.848 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1798000 6419.0512 12249.2107 4987.2161 264.7291 -113418.7214 1194.5368 1.4528 0.0000 35265.7646 -53036.7601 308.9767 -88302.5247 -52845.4531 309.6768 -12140.2573 44.2527 456855.7579 22.0696 23.7313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1798000 WRITING COORDINATES TO DCD FILE AT STEP 1798000 WRITING COORDINATES TO RESTART FILE AT STEP 1798000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1798000 FINISHED WRITING RESTART VELOCITIES SMD 1798100 -16.5611 -3.8731 -12.1843 0 0 -145.454 PRESSURE: 1798100 -11668.5 279.126 -162.788 279.126 -11263.2 -326.756 -154.361 -322.366 -13833.2 GPRESSURE: 1798100 336.539 130.429 53.9287 233.595 674.986 -116.472 42.6544 33.3997 -1563.02 PRESSAVG: 1798100 554.291 109.561 -25.1319 109.561 864.592 -129.578 -14.9694 -119.292 -1360.74 GPRESSAVG: 1798100 542.93 106.492 -32.3486 114.465 865.75 -121.67 -17.5702 -127.441 -1360.55 ENERGY: 1798100 6442.4093 12302.8142 4907.4137 255.1137 -113308.9917 1204.3890 0.6098 0.0000 35151.9700 -53044.2720 307.9797 -88196.2421 -52860.6355 309.0841 -12254.9462 -183.8308 456486.8519 19.3810 16.0426 SMD 1798200 -16.9254 -4.398 -12.3863 0 0 -75.6304 PRESSURE: 1798200 -11323 56.81 -412.308 56.81 -11570.6 -154.69 -405.758 -155.158 -13359.8 GPRESSURE: 1798200 497.585 16.3942 -132.501 176.691 681.639 -34.2191 -332.693 72.4777 -1103.59 PRESSAVG: 1798200 454.705 -27.7533 24.6015 -27.7533 743.977 -82.8579 31.1033 -82.3793 -1250.95 GPRESSAVG: 1798200 465.802 -26.0808 37.3764 -31.5569 745.434 -88.0125 26.2619 -58.3511 -1261.51 ENERGY: 1798200 6351.2130 12204.7839 4981.9178 244.2896 -113563.1132 1265.5523 0.4125 0.0000 35450.4128 -53064.5314 310.5945 -88514.9441 -52877.7077 309.0797 -12084.4709 25.2099 455589.3291 -17.4233 -16.7588 SMD 1798300 -16.9885 -4.09311 -12.7782 0 -0 60.1741 PRESSURE: 1798300 -11649.5 21.9184 173.683 21.9184 -10854.7 -167.081 176.727 -159.705 -13463.8 GPRESSURE: 1798300 686.467 -41.0632 6.42462 16.4288 1035.66 -118.048 76.5817 -125.372 -1384.72 PRESSAVG: 1798300 628.439 -86.9973 7.73997 -86.9973 742.71 -54.7229 12.6349 -50.7785 -1261.84 GPRESSAVG: 1798300 620.436 -85.3288 0.246451 -94.7216 749.977 -49.9212 16.6689 -60.9523 -1256.25 ENERGY: 1798300 6413.6350 12040.4540 5032.5679 232.7701 -113511.9690 1363.2197 0.9670 0.0000 35429.9515 -52998.4039 310.4152 -88428.3553 -52811.8127 309.5314 -11989.3176 112.4706 455744.1557 36.4373 38.0533 SMD 1798400 -17.3628 -3.93246 -12.959 0 -0 122.632 PRESSURE: 1798400 -12272 166.849 172.86 166.849 -11531.3 -534.786 174.314 -527.333 -13319.7 GPRESSURE: 1798400 107.148 66.6284 36.8101 177.803 479.319 -160.152 120.605 -224.521 -1327.89 PRESSAVG: 1798400 599.087 -55.1594 131.365 -55.1594 872.397 -166.538 133.311 -161.632 -1374.51 GPRESSAVG: 1798400 611.767 -68.1791 134.86 -49.3524 875.331 -174.727 138.109 -150.854 -1375.2 ENERGY: 1798400 6389.8251 12110.6833 5043.8600 261.3741 -113321.6861 1192.7370 0.8558 0.0000 35180.8848 -53141.4660 308.2330 -88322.3508 -52953.6386 310.0183 -12374.3700 -247.1409 455690.4888 32.3263 37.3004 SMD 1798500 -17.5157 -4.08641 -12.9404 0 -0 115.816 PRESSURE: 1798500 -12042.7 -76.54 209.116 -76.54 -11065.8 -89.1383 209.334 -84.5581 -13933.2 GPRESSURE: 1798500 427.599 168.197 206.568 65.2777 1255.66 14.3859 111.52 86.5213 -1528.06 PRESSAVG: 1798500 542.519 -40.6964 88.834 -40.6964 840.817 -185.168 90.6131 -183.174 -1385.59 GPRESSAVG: 1798500 545.795 -27.0457 86.5862 -31.2234 835.531 -181.659 93.3992 -200.91 -1387.62 ENERGY: 1798500 6427.0858 12313.9359 5086.7964 241.5506 -113571.2696 1130.2833 1.0276 0.0000 35231.1529 -53139.4371 308.6735 -88370.5900 -52949.6475 309.0635 -12347.2377 51.7344 455659.1868 -0.7528 -2.0995 SMD 1798600 -17.2641 -4.42949 -12.3932 0 0 -74.6097 PRESSURE: 1798600 -11499.9 -103.461 123.101 -103.461 -11288.8 -217.77 130.306 -225.046 -13299.7 GPRESSURE: 1798600 808.811 -23.12 66.4401 -71.0012 842.969 -115.465 83.9618 -38.0735 -997.526 PRESSAVG: 1798600 612.845 17.312 72.7276 17.312 722.396 -179.765 76.4551 -179.955 -1285.95 GPRESSAVG: 1798600 601.912 10.8957 70.219 12.8568 720.554 -178.906 71.9516 -180.139 -1285.56 ENERGY: 1798600 6431.2308 12201.9599 5043.6516 229.5048 -113496.7722 1208.8342 1.6960 0.0000 35309.2137 -53070.6813 309.3574 -88379.8950 -52884.6121 309.6228 -12029.4785 218.0848 455930.5046 16.4297 12.3026 SMD 1798700 -16.824 -4.24757 -12.2755 0 0 -115.846 PRESSURE: 1798700 -11905.2 281.772 -76.3687 281.772 -11461.4 -400.328 -71.4025 -407.96 -13806.9 GPRESSURE: 1798700 295.419 355.847 -129.541 436.576 698.063 -198.341 -207.703 -246.993 -1819.87 PRESSAVG: 1798700 557.04 -2.07418 -34.1679 -2.07418 715.194 -60.4465 -27.9741 -70.4002 -1335.01 GPRESSAVG: 1798700 563.765 3.25968 -35.9428 -3.34205 715.722 -65.091 -22.6999 -59.4949 -1335.87 ENERGY: 1798700 6323.8655 12222.4656 5075.8727 237.5779 -113444.8040 1123.4479 2.2851 0.0000 35431.6667 -53027.6227 310.4302 -88459.2894 -52828.1049 309.2225 -12391.1837 -275.4643 455882.7678 -20.9236 -18.7942 SMD 1798800 -16.5169 -3.78088 -12.1781 0 0 -150.044 PRESSURE: 1798800 -12153.5 -289.033 31.183 -289.033 -12039.5 -296.486 37.8776 -306.205 -13606.8 GPRESSURE: 1798800 363.079 -156.098 -122.38 -165.925 63.474 -220.893 -69.615 -80.362 -1487.61 PRESSAVG: 1798800 589.987 -45.8112 -44.1797 -45.8112 814.237 -172.529 -39.6369 -182.77 -1337.19 GPRESSAVG: 1798800 591.673 -47.8575 -34.9182 -46.3463 817.768 -172.186 -39.8795 -189.873 -1340.75 ENERGY: 1798800 6388.3599 12296.5759 5082.5806 233.4022 -113440.2338 1200.6197 2.9334 0.0000 35289.2101 -52946.5520 309.1821 -88235.7621 -52765.0905 310.0833 -12599.9091 -353.6850 455402.4826 22.3435 22.8978 SMD 1798900 -16.3575 -3.95653 -12.1287 0 0 -167.565 PRESSURE: 1798900 -11951.3 -157.586 -41.6687 -157.586 -11894.7 -214.491 -31.607 -226.952 -13814.1 GPRESSURE: 1798900 406.987 -382.759 -167.171 -17.9385 520.53 -15.1809 -200.988 27.0074 -1664.01 PRESSAVG: 1798900 708.137 54.9324 82.1313 54.9324 706.721 -69.4681 88.326 -78.778 -1344.24 GPRESSAVG: 1798900 703.901 52.8618 69.4399 61.7333 694.524 -64.481 87.5087 -73.7474 -1341.54 ENERGY: 1798900 6530.1894 12261.5337 5060.7768 242.0252 -113582.2391 1097.2068 3.0760 0.0000 35419.4627 -52967.9686 310.3233 -88387.4312 -52774.8555 310.2743 -12553.3667 -245.4984 455991.0541 23.5384 18.9627 SMD 1799000 -16.2386 -3.94573 -12.0363 0 0 -199.998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1799000 -11275.2 -40.2185 83.3172 -40.2185 -11331.5 -545.839 94.5474 -556.24 -12940.2 GPRESSURE: 1799000 831.478 22.0664 -65.7641 -20.8415 955.681 -482.253 73.7846 -344.985 -641.641 PRESSAVG: 1799000 701.893 8.86039 11.1082 8.86039 655.902 -210.305 20.7631 -222.48 -1371.01 GPRESSAVG: 1799000 691.536 14.027 21.5134 2.40594 666.855 -208.026 35.7831 -208.627 -1371.15 TIMING: 1799000 CPU: 12374.4, 0.0229578/step Wall: 12374.4, 0.0229578/step, 34.8193 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1799000 6402.0351 12235.7515 5077.0935 243.8496 -113633.5517 1324.8634 1.7504 0.0000 35313.9307 -53034.2775 309.3987 -88348.2082 -52852.9703 309.5927 -11848.9688 381.8391 455623.8220 -4.4052 -4.2530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1799000 WRITING COORDINATES TO DCD FILE AT STEP 1799000 WRITING COORDINATES TO RESTART FILE AT STEP 1799000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1799000 FINISHED WRITING RESTART VELOCITIES SMD 1799100 -16.6544 -4.21406 -12.0958 0 0 -179.684 PRESSURE: 1799100 -11947.2 304.461 -102.547 304.461 -11666.5 -149.132 -103.639 -164.497 -13681.8 GPRESSURE: 1799100 205.413 51.5569 -18.84 107.695 492.418 -140.513 -72.9146 69.9495 -1443.42 PRESSAVG: 1799100 660.308 91.6493 -16.2617 91.6493 716.282 -183.584 -13.2991 -196.852 -1360.47 GPRESSAVG: 1799100 660.786 96.0612 -11.8063 91.9029 715.404 -194.623 -26.6002 -205.776 -1357.72 ENERGY: 1799100 6490.1280 12335.5448 5016.3733 253.2248 -113681.9193 1178.9259 1.7896 0.0000 35417.4945 -52988.4385 310.3061 -88405.9330 -52800.6123 310.1004 -12431.8229 -248.5302 455170.0323 5.3730 6.1574 SMD 1799200 -17.2155 -3.94216 -13.0411 0 -0 148.359 PRESSURE: 1799200 -11626.2 575.544 -673.996 575.544 -12092.6 -302.124 -668.682 -317.74 -14152 GPRESSURE: 1799200 347.442 219.858 -268.324 415.373 248.177 -87.7247 -256.834 -219.677 -1802.29 PRESSAVG: 1799200 753.101 120.267 -52.1017 120.267 723.233 -170.283 -50.5643 -182.335 -1384.57 GPRESSAVG: 1799200 757.047 118.109 -60.4023 120.933 720.282 -165.626 -53.1363 -183.91 -1383.94 ENERGY: 1799200 6551.8614 12156.2517 5091.6688 247.2920 -113578.2411 1120.0619 2.9649 0.0000 35402.0696 -53006.0707 310.1709 -88408.1404 -52821.1791 310.9772 -12623.6057 -402.2233 455276.5480 30.5873 31.1281 LDB: ============= START OF LOAD BALANCING ============== 12386.7 LDB: ============== END OF LOAD BALANCING =============== 12386.7 SMD 1799300 -17.7402 -3.72258 -12.7646 0 -0 51.9593 PRESSURE: 1799300 -10863.2 366.542 -196.793 366.542 -11136.6 183.167 -191.864 173.204 -13535.6 GPRESSURE: 1799300 1160.38 153.414 -57.1264 64.1758 1033.21 91.4598 -115.32 294.488 -1328.09 PRESSAVG: 1799300 711.016 168.375 -119.008 168.375 692.843 -140.673 -113.88 -153.899 -1427.84 GPRESSAVG: 1799300 715.678 163.211 -117.525 171.381 691.184 -141.579 -119.354 -156.338 -1429.04 ENERGY: 1799300 6494.0669 12201.2051 5071.0095 253.1248 -113582.7736 1333.6149 2.3438 0.0000 35199.1286 -53028.2800 308.3929 -88227.4085 -52844.0640 309.3688 -11845.1006 288.4994 455095.0962 -7.9937 -7.3918 LDB: ============= START OF LOAD BALANCING ============== 12389 LDB: TIME 12389 LOAD: AVG 1.50681 MAX 1.56699 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22568 LDB: TIME 12389 LOAD: AVG 1.50681 MAX 1.56699 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22568 LDB: ============== END OF LOAD BALANCING =============== 12389 SMD 1799400 -17.3562 -3.68494 -12.7296 0 -0 39.4686 PRESSURE: 1799400 -11561.8 -195.689 -296.342 -195.689 -11915.6 241.23 -288.173 236.169 -13699.4 GPRESSURE: 1799400 512.009 -149.626 -26.569 -168.148 414.857 451.709 -162.277 251.294 -1479.91 PRESSAVG: 1799400 694.426 128.7 -5.173 128.7 614.023 1.95709 1.61901 -8.01552 -1334.37 GPRESSAVG: 1799400 696.313 130.508 -8.01807 125.178 610.713 9.74735 9.57005 -3.75145 -1331.32 ENERGY: 1799400 6475.1416 12154.3834 5065.0731 253.7260 -113363.8551 1092.1646 3.1058 0.0000 35086.8270 -53233.4336 307.4090 -88320.2606 -53048.6035 308.5161 -12392.2715 -184.3472 455688.1458 -8.6400 -8.0978 SMD 1799500 -16.7793 -3.75711 -12.5634 0 0 -18.634 PRESSURE: 1799500 -11384.8 302.733 -81.9257 302.733 -11768.5 118.195 -76.1678 111.005 -12989.8 GPRESSURE: 1799500 789.747 1.90885 192.292 32.717 856.959 109.028 154.463 -28.1969 -943.139 PRESSAVG: 1799500 658.214 68.4424 -24.6343 68.4424 578.116 -9.20732 -17.7944 -13.7865 -1183.63 GPRESSAVG: 1799500 650.318 68.2457 -27.9772 60.1822 587.835 -8.86659 -19.6761 -26.9892 -1189.14 ENERGY: 1799500 6337.4769 12210.7367 5074.3036 229.5437 -113742.4670 1348.6130 2.3528 0.0000 35317.0412 -53222.3992 309.4259 -88539.4403 -53035.9500 308.0608 -12047.7089 234.5225 455107.4290 17.5651 16.3380 SMD 1799600 -16.4778 -3.31041 -12.2607 0 0 -124.128 PRESSURE: 1799600 -12332.9 234.991 -77.4749 234.991 -11924.1 -153.351 -71.393 -168.212 -13366.2 GPRESSURE: 1799600 251.63 -10.4017 -156.189 206.828 444.775 -87.1017 123.817 -221.549 -1126.98 PRESSAVG: 1799600 652.319 99.7668 9.83842 99.7668 641.618 -50.3239 13.1976 -61.1776 -1296.02 GPRESSAVG: 1799600 658.519 102.584 16.0609 106.435 638.351 -58.3501 7.0299 -52.7446 -1300.95 ENERGY: 1799600 6349.1872 12194.8830 5051.2066 247.3471 -113476.9448 1033.1964 1.7405 0.0000 35305.7404 -53293.6436 309.3269 -88599.3840 -53107.9138 308.9058 -12541.0544 -143.5236 455705.4602 -0.6937 -1.3589 SMD 1799700 -16.9487 -3.22424 -12.4281 0 0 -66.3279 PRESSURE: 1799700 -11624.9 632.381 131.643 632.381 -12123.7 -187.265 132.939 -200.983 -13754.8 GPRESSURE: 1799700 671.253 153.782 59.7957 134.397 264.987 -211.203 -3.99295 -96.2824 -1470.12 PRESSAVG: 1799700 625.523 76.9062 -55.8032 76.9062 645.624 -156.317 -52.3961 -169.489 -1286.38 GPRESSAVG: 1799700 619.976 66.0656 -56.4308 79.7095 644.294 -157.687 -49.831 -168.336 -1274.96 ENERGY: 1799700 6485.5169 12257.7597 5059.2749 227.5781 -113795.0409 1291.4897 2.5483 0.0000 35144.1863 -53326.6869 307.9115 -88470.8733 -53149.2735 308.8022 -12501.1000 -177.9613 454787.1297 -5.0785 -3.5641 SMD 1799800 -17.2653 -3.29686 -12.2396 0 0 -132.158 PRESSURE: 1799800 -11361.9 428.981 -154.403 428.981 -11364.6 -391.084 -150.313 -399.991 -13751.1 GPRESSURE: 1799800 805.679 288.604 -244.866 255.009 893.896 -98.2101 -165.905 -144.832 -1420.12 PRESSAVG: 1799800 793.381 123.578 89.5098 123.578 576.376 -190.391 91.6598 -202.08 -1332.39 GPRESSAVG: 1799800 786.004 136.447 97.3954 122.038 568.679 -180.773 103.995 -196.456 -1334.69 ENERGY: 1799800 6417.0919 12260.9728 5051.8088 251.6652 -113915.5066 1373.9302 2.9499 0.0000 35202.2949 -53354.7929 308.4206 -88557.0878 -53169.4511 308.7062 -12159.1996 93.1505 455980.2670 12.4551 6.6645 SMD 1799900 -17.2077 -3.397 -12.7763 0 -0 53.9573 PRESSURE: 1799900 -11678.9 273.84 146.229 273.84 -11277.4 -475.483 146.865 -478.498 -13545.5 GPRESSURE: 1799900 253.488 -33.0949 -34.8712 37.2436 647.116 -152.244 45.8643 -195.783 -1506.25 PRESSAVG: 1799900 699.448 174.065 44.8079 174.065 640.183 -195.797 47.0352 -200.979 -1396.98 GPRESSAVG: 1799900 698.904 167.905 34.5285 182.368 646.115 -193.476 36.7473 -207.252 -1397.53 ENERGY: 1799900 6414.0809 12168.3144 5052.0020 252.9944 -113589.5498 1163.2473 1.8745 0.0000 35280.9122 -53256.1241 309.1094 -88537.0363 -53066.0054 309.2216 -12167.2710 -201.8818 456293.4053 -19.1147 -17.5052 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1800000 -17.0411 -3.48439 -13.246 0 -0 216.783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1800000 -10552.9 -19.0703 184.558 -19.0703 -11021.3 -367.38 181.008 -367.896 -12840.4 GPRESSURE: 1800000 1308.1 -107.618 257.985 -169.422 903.066 -144.818 115.031 -221.456 -905.051 PRESSAVG: 1800000 670.375 74.286 13.7325 74.286 491.062 -118.349 12.0076 -120.262 -1338.27 GPRESSAVG: 1800000 679.937 75.9648 13.4407 61.9686 497.855 -121.1 11.8626 -115.935 -1343.72 TIMING: 1800000 CPU: 12397.4, 0.0229726/step Wall: 12397.4, 0.0229726/step, 34.8354 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800000 6391.9837 12272.1997 5084.4415 250.1928 -113497.9933 1264.6819 0.9926 0.0000 35083.9177 -53149.5835 307.3835 -88233.5012 -52967.4634 308.8978 -11471.5220 435.3704 455941.5048 -58.9432 -55.3107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800000 WRITING COORDINATES TO DCD FILE AT STEP 1800000 WRITING COORDINATES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART VELOCITIES SMD 1800100 -16.9024 -3.70453 -13.1281 0 -0 175.452 PRESSURE: 1800100 -11236.5 -106.424 308.433 -106.424 -11634.5 -428.517 304.852 -424.061 -14099.8 GPRESSURE: 1800100 667.402 -143.129 269.468 -106.735 616.074 -226.67 249.336 -222.851 -1848.01 PRESSAVG: 1800100 806.256 24.1138 25.8338 24.1138 591.742 -148.893 24.0653 -146.064 -1376.61 GPRESSAVG: 1800100 809.62 22.3751 29.4592 23.9346 597.755 -152.917 34.1219 -152.056 -1381.26 ENERGY: 1800100 6534.6476 12180.9470 5005.6499 228.0984 -113829.5124 1379.6566 1.9588 0.0000 35336.2414 -53162.3126 309.5942 -88498.5541 -52977.2133 309.3994 -12323.6215 -188.1770 456659.9197 7.1282 8.7056 SMD 1800200 -16.8073 -3.59245 -12.6681 0 -0 15.3184 PRESSURE: 1800200 -11432.7 -183.612 -29.3301 -183.612 -11539.1 -299.423 -29.63 -303.929 -12613 GPRESSURE: 1800200 720.567 11.1617 57.5662 -226.059 602.468 -210.486 -47.9439 -306.099 -852.474 PRESSAVG: 1800200 625.433 7.45187 -17.0027 7.45187 720.937 -111.731 -18.1862 -113.32 -1316.12 GPRESSAVG: 1800200 625.089 13.0603 -19.1112 3.45106 708.92 -119.523 -19.7098 -117.152 -1310.06 ENERGY: 1800200 6474.2115 12313.7025 5044.8681 234.0928 -113309.2535 1110.3828 2.2160 0.0000 35019.7878 -53109.9920 306.8216 -88129.7798 -52925.4188 309.1654 -11861.5986 156.8535 456122.9281 10.0845 7.9824 SMD 1800300 -16.936 -3.20765 -12.8007 0 -0 61.0271 PRESSURE: 1800300 -11568.5 -6.09642 106.159 -6.09642 -11207.7 -62.8304 102.514 -74.0161 -12628.8 GPRESSURE: 1800300 887.053 -133.04 199.023 131.336 1149.6 -1.79745 195.25 168.659 -751.382 PRESSAVG: 1800300 579.046 -73.3015 -30.1214 -73.3015 673.452 -63.7705 -29.537 -70.6179 -1336.25 GPRESSAVG: 1800300 578.965 -77.8584 -28.4014 -58.0404 681.339 -57.1976 -30.79 -70.3125 -1334.26 ENERGY: 1800300 6494.0209 12188.9806 5028.2881 227.9805 -113631.6884 1318.1940 3.0272 0.0000 35451.5938 -52919.6034 310.6048 -88371.1972 -52731.6037 309.7802 -11801.6558 428.4251 455104.8135 -27.9186 -24.6521 SMD 1800400 -17.2903 -3.87294 -12.7529 0 -0 44.0882 PRESSURE: 1800400 -11665.2 204.314 320.461 204.314 -11819.7 -99.3629 318.736 -99.3217 -13901.7 GPRESSURE: 1800400 710.419 84.2321 326.599 128.555 274.619 -210.804 276.225 -257.58 -1724.01 PRESSAVG: 1800400 652.168 37.2646 -21.8942 37.2646 718.561 -91.6317 -24.1568 -94.5391 -1360.75 GPRESSAVG: 1800400 647.369 32.4663 -13.3731 33.6372 713.827 -85.144 -21.4941 -93.1535 -1358.49 ENERGY: 1800400 6560.3841 12215.0479 5015.0473 234.1084 -113665.9410 1356.9856 1.5542 0.0000 35352.5719 -52930.2417 309.7372 -88282.8136 -52740.0360 310.4288 -12462.2009 -246.3233 456869.0648 3.3264 0.9021 SMD 1800500 -17.4817 -3.89974 -13.2382 0 -0 212.339 PRESSURE: 1800500 -11281.3 -366.692 209.184 -366.692 -11736.8 -267.658 199.185 -257.264 -13333.5 GPRESSURE: 1800500 657.667 -275.01 29.0178 -392.625 642.495 -334.791 192.236 -216.251 -1296.61 PRESSAVG: 1800500 654.488 38.7947 111.65 38.7947 758.505 -5.48703 106.775 1.42922 -1389.14 GPRESSAVG: 1800500 652.088 38.0938 109.465 30.4133 757.805 -8.27792 99.2002 2.36946 -1389.74 ENERGY: 1800500 6356.5099 12338.2470 5040.4125 238.5544 -113573.5226 1323.3716 1.5876 0.0000 35302.1516 -52972.6879 309.2955 -88274.8395 -52776.2409 310.0440 -12117.2210 1.1834 457440.9448 7.9495 6.7163 SMD 1800600 -17.1361 -3.75167 -13.3039 0 -0 234.799 PRESSURE: 1800600 -12084.7 -180.056 -371.079 -180.056 -11757 -277.806 -381.011 -270.027 -13271.2 GPRESSURE: 1800600 169.222 44.0219 -384.113 -104.45 299.871 -216.8 -252.131 -275.046 -1558.02 PRESSAVG: 1800600 502.037 66.7932 -133.769 66.7932 541.902 -72.2546 -145.463 -63.4132 -1191.26 GPRESSAVG: 1800600 515.758 71.9873 -142.696 77.467 544.02 -77.013 -137.694 -62.1458 -1197.78 ENERGY: 1800600 6513.1772 12265.1128 5092.3592 253.4392 -113605.3491 1263.3269 1.4022 0.0000 35245.4682 -52971.0634 308.7989 -88216.5316 -52784.0547 309.7286 -12370.9893 -362.9764 458071.6194 -49.1064 -46.0016 SMD 1800700 -16.9445 -3.53168 -12.6163 0 0 -4.42032 PRESSURE: 1800700 -11386.8 408.282 -82.755 408.282 -11654.3 -173.238 -98.2339 -162.76 -12816.1 GPRESSURE: 1800700 930.258 265.423 -162.646 216.483 692.183 18.43 -86.6843 0.318586 -864.559 PRESSAVG: 1800700 550.722 49.0936 19.0129 49.0936 704.314 57.8842 4.9866 64.9222 -1212.42 GPRESSAVG: 1800700 546.695 52.0251 27.5188 38.0035 709.46 56.2647 0.650586 70.591 -1211.22 ENERGY: 1800700 6511.8651 12225.7099 5050.6925 245.0889 -113872.0792 1524.9138 2.4933 0.0000 35293.6023 -53017.7134 309.2206 -88311.3157 -52832.0988 309.3267 -11952.3972 252.6275 456873.5169 14.2070 14.9788 SMD 1800800 -17.033 -3.61255 -12.5615 0 0 -23.7915 PRESSURE: 1800800 -11853.9 320.479 -16.0038 320.479 -11901.7 14.0691 -25.8474 17.9792 -13364.9 GPRESSURE: 1800800 946.248 181.566 -61.8985 -43.871 672.003 150.419 -129.735 -26.594 -1187.13 PRESSAVG: 1800800 597.33 191.875 -74.2666 191.875 621.989 -68.5635 -85.0325 -60.6538 -1284.27 GPRESSAVG: 1800800 602.338 187.521 -81.1792 186.892 619.69 -62.6443 -83.3178 -62.4776 -1278.78 ENERGY: 1800800 6490.8658 12246.1448 5003.1219 229.5446 -114159.8289 1656.4401 2.2102 0.0000 35482.3750 -53049.1264 310.8745 -88531.5014 -52863.3936 309.6529 -12373.4964 143.7083 456574.2650 -21.6512 -18.9185 SMD 1800900 -16.4025 -3.6482 -12.2269 0 0 -140.388 PRESSURE: 1800900 -12202.9 362.106 147.035 362.106 -11364.8 19.113 139.558 25.9385 -13217.7 GPRESSURE: 1800900 564.306 196.986 -56.6098 270.24 1028.32 -27.8182 119.738 82.1501 -1098.28 PRESSAVG: 1800900 652.927 33.5932 61.8687 33.5932 673.57 -40.0255 55.5792 -36.3467 -1173.19 GPRESSAVG: 1800900 648.878 34.5923 60.1194 46.0472 664.023 -40.3019 61.5593 -39.1723 -1176.28 ENERGY: 1800900 6400.5170 12183.2846 5048.7256 247.4528 -113933.9539 1344.8802 1.7621 0.0000 35558.9967 -53148.3350 311.5458 -88707.3317 -52957.7261 310.2339 -12261.7762 164.7821 455623.4873 51.1010 45.5414 SMD 1801000 -16.595 -3.93841 -12.508 0 0 -43.0921 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1801000 -11907.9 132.603 -322.687 132.603 -12065.7 48.0636 -322.355 55.4543 -13815.7 GPRESSURE: 1801000 446.967 -69.4914 -367.084 65.6524 64.1076 48.2986 -201.86 15.7288 -1693.15 PRESSAVG: 1801000 733.391 73.1237 -83.9595 73.1237 621.235 6.83698 -87.4262 12.7057 -1312.81 GPRESSAVG: 1801000 720.425 72.4535 -73.3578 78.0408 624.403 0.788932 -96.3363 12.44 -1313.89 TIMING: 1801000 CPU: 12420.4, 0.0229824/step Wall: 12420.4, 0.0229824/step, 34.8439 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1801000 6576.9115 12213.7250 5092.7657 242.9936 -113616.1591 1271.7713 1.9929 0.0000 35115.7878 -53100.2113 307.6627 -88215.9991 -52921.6314 309.1475 -12596.4387 -394.0258 456496.4390 13.9381 10.3128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1801000 WRITING COORDINATES TO DCD FILE AT STEP 1801000 WRITING COORDINATES TO RESTART FILE AT STEP 1801000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1801000 FINISHED WRITING RESTART VELOCITIES SMD 1801100 -16.9387 -4.17056 -12.7775 0 -0 50.1831 PRESSURE: 1801100 -11702.3 -206.672 -25.5885 -206.672 -11733.7 -16.8513 -22.5001 -17.9859 -12961.2 GPRESSURE: 1801100 552.532 -143.399 41.3456 -155.602 522.039 214.145 -70.3754 192.091 -1097.21 PRESSAVG: 1801100 560.351 17.7692 19.4172 17.7692 603.118 28.4389 16.4862 31.9639 -1212.94 GPRESSAVG: 1801100 563.349 29.556 7.17684 12.2377 605.268 41.2706 14.5567 36.584 -1216.26 ENERGY: 1801100 6422.2751 12327.5414 5012.8434 241.6884 -113561.8112 1254.1455 1.2589 0.0000 35184.7417 -53117.3167 308.2668 -88302.0584 -52923.6561 308.9962 -12132.3784 -7.5478 456493.3317 -16.4912 -15.8817 SMD 1801200 -16.853 -3.78004 -12.5285 0 0 -36.6579 PRESSURE: 1801200 -12163.1 -169.036 129.487 -169.036 -11362.3 9.62545 128.321 7.1705 -13127.7 GPRESSURE: 1801200 281.087 -287.798 203.367 -101.823 353.168 127.87 270.014 -57.1258 -1171.13 PRESSAVG: 1801200 562.467 -15.236 -15.0895 -15.236 705.633 31.6549 -12.7929 30.1888 -1285.97 GPRESSAVG: 1801200 566.143 -27.0241 -7.6098 -8.28536 697.62 22.2889 -3.50487 33.9326 -1284.13 ENERGY: 1801200 6410.1669 12327.9428 5019.8389 259.9563 -114012.8169 1526.2726 1.9288 0.0000 35314.8075 -53151.9031 309.4064 -88466.7107 -52964.6894 309.4717 -12217.7042 -178.9585 455442.5202 -5.9566 -6.7884 SMD 1801300 -16.8521 -3.36894 -12.4881 0 0 -51.0349 PRESSURE: 1801300 -11979.4 -254.751 -6.14489 -254.751 -11754.9 -83.497 5.04835 -93.4301 -13350.1 GPRESSURE: 1801300 477.596 -145.071 -50.7102 -200.07 425.25 -89.7566 -40.9864 -86.3 -1287.2 PRESSAVG: 1801300 678.016 -6.75381 19.2403 -6.75381 530.204 59.1659 23.9661 53.6296 -1221.24 GPRESSAVG: 1801300 681.535 -8.01619 21.5806 -12.1519 537.399 58.1633 15.173 40.6054 -1225.92 ENERGY: 1801300 6449.3057 12138.2232 5027.1312 274.0945 -113488.0535 1161.6384 1.6594 0.0000 35223.9386 -53212.0626 308.6102 -88436.0012 -53021.5469 309.2191 -12361.4613 -128.1194 455918.4482 -4.3416 -2.3274 SMD 1801400 -17.0551 -3.73602 -12.9652 0 -0 114.376 PRESSURE: 1801400 -11363.2 239.696 87.5393 239.696 -11641 -15.7813 90.4766 -14.8464 -13309.6 GPRESSURE: 1801400 868.412 162.326 -13.6917 352.91 712.394 -71.0303 8.09919 -9.80645 -1205.24 PRESSAVG: 1801400 490.448 14.2568 103.7 14.2568 680.756 -6.05763 110.298 -9.37032 -1260.25 GPRESSAVG: 1801400 487.978 12.5943 102.876 19.4273 686.794 -2.43598 108.673 1.72298 -1252.57 ENERGY: 1801400 6388.7240 12281.7622 5041.3508 253.8458 -113631.7084 1321.7829 0.9468 0.0000 35170.1177 -53173.1783 308.1387 -88343.2960 -52983.6671 308.8113 -12104.5886 125.1870 455059.2446 -29.6827 -25.9339 SMD 1801500 -16.8705 -3.96861 -12.8644 0 -0 79.0127 PRESSURE: 1801500 -11805 -131.837 -263.804 -131.837 -11959.4 335.177 -257.529 336.607 -14005.1 GPRESSURE: 1801500 422.337 44.6345 -259.885 -93.5994 369.663 175.616 -392.791 140.284 -1597.76 PRESSAVG: 1801500 634.118 -1.52184 -66.7677 -1.52184 690.385 -12.5826 -63.2107 -12.6566 -1248.47 GPRESSAVG: 1801500 631.741 2.11163 -64.1969 -15.8622 683.11 -12.7244 -69.0497 -11.4748 -1249.43 ENERGY: 1801500 6507.0225 12188.3841 5030.0318 247.4439 -113571.8496 1120.2280 1.4952 0.0000 35322.9012 -53154.3428 309.4773 -88477.2441 -52968.0404 308.3205 -12589.8488 -268.5857 455088.3730 25.3429 21.8079 SMD 1801600 -16.7732 -3.91835 -12.8632 0 -0 78.2425 PRESSURE: 1801600 -11572.4 -106.193 197.988 -106.193 -11895.6 -58.676 203.61 -45.1992 -13169.7 GPRESSURE: 1801600 656.9 -99.5112 33.938 -272.235 493.327 -10.3629 -15.6691 -157.398 -1147.64 PRESSAVG: 1801600 679.933 -66.0046 -100.669 -66.0046 493.061 81.1407 -97.13 89.4632 -1211.06 GPRESSAVG: 1801600 672.59 -53.1489 -105.757 -62.7811 496.692 84.6488 -81.6273 83.2946 -1210.62 ENERGY: 1801600 6385.2057 12227.2964 5026.3304 249.7479 -113765.9714 1274.6726 2.4888 0.0000 35339.8327 -53260.3969 309.6256 -88600.2296 -53073.2924 309.0222 -12212.5497 0.8627 454530.7621 -12.6878 -13.7796 SMD 1801700 -17.198 -3.94776 -12.5786 0 0 -20.9744 PRESSURE: 1801700 -10678.3 332.539 -197.073 332.539 -11252.3 -401.867 -185.149 -403.814 -12845.7 GPRESSURE: 1801700 1303.64 409.578 -15.4044 257.755 824.5 -251.603 -73.256 -300.113 -766.229 PRESSAVG: 1801700 691.715 87.4781 -0.188387 87.4781 502.554 -164.525 8.26521 -156.631 -1324 GPRESSAVG: 1801700 696.981 77.1704 -4.98344 91.2217 499.778 -169.234 5.53835 -157.516 -1323.01 ENERGY: 1801700 6425.2028 12127.8465 5108.8204 232.9395 -113813.4844 1411.5119 3.4676 0.0000 35176.0033 -53327.6924 308.1903 -88503.6957 -53140.7345 308.5687 -11592.0744 453.9699 453417.7459 -43.2427 -42.0828 SMD 1801800 -17.5695 -3.64628 -12.3692 0 0 -94.0654 PRESSURE: 1801800 -11175.2 -81.6682 37.7913 -81.6682 -11386.3 -5.95291 47.8697 -21.1329 -12887.8 GPRESSURE: 1801800 949.578 -216.84 41.7847 -95.0493 597.952 221.001 150.008 177.589 -1015.62 PRESSAVG: 1801800 570.009 91.614 46.8031 91.614 593.886 -152.808 59.2143 -160.711 -1112.67 GPRESSAVG: 1801800 575.507 88.5677 57.8814 84.8492 597.24 -150.056 56.0081 -150.635 -1117.56 ENERGY: 1801800 6463.5464 12212.4313 5087.7030 251.5130 -113340.2010 1036.6657 4.7313 0.0000 35044.1551 -53239.4553 307.0351 -88283.6104 -53056.1843 308.1570 -11816.4266 177.3044 453743.8628 17.0755 18.3958 SMD 1801900 -17.7577 -3.88033 -12.4203 0 0 -76.6816 PRESSURE: 1801900 -11517.6 309.952 249.479 309.952 -12474.7 -65.8418 263.274 -72.3331 -13905 GPRESSURE: 1801900 473.503 3.29192 2.48379 35.5925 291.26 -2.16167 118.516 34.2651 -1708.53 PRESSAVG: 1801900 506.371 47.3195 8.60843 47.3195 637.773 -104.429 20.3923 -117.739 -1222.3 GPRESSAVG: 1801900 511.609 51.5089 3.35279 53.4173 632.809 -105.57 14.271 -124.638 -1215.75 ENERGY: 1801900 6469.4981 12292.4108 5042.5358 253.4653 -113432.2165 948.3585 3.2795 0.0000 35213.2186 -53209.4498 308.5163 -88422.6684 -53015.3619 308.3787 -12632.4188 -314.5890 454152.9654 -26.0534 -23.7785 SMD 1802000 -17.9971 -4.22379 -12.5817 0 0 -20.9345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1802000 -11762.9 576.689 -4.54528 576.689 -11308.6 -338.488 10.8166 -359.724 -13011.7 GPRESSURE: 1802000 670.224 253.579 -125.414 339.27 1057.96 20.9504 -167.259 -97.9736 -956.068 PRESSAVG: 1802000 636.736 69.9193 49.2055 69.9193 536.127 -36.3323 62.9184 -50.9853 -1150.51 GPRESSAVG: 1802000 634.922 63.6309 40.7859 69.6471 537.21 -34.6173 66.3998 -54.4683 -1149.5 TIMING: 1802000 CPU: 12443.3, 0.0228852/step Wall: 12443.3, 0.0228852/step, 34.6901 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1802000 6482.1467 12238.8591 5062.1458 230.9574 -113770.9857 1392.1504 3.1895 0.0000 35256.4362 -53105.1004 308.8950 -88361.5367 -52919.2162 309.3737 -12027.7549 257.3736 453099.6321 7.4513 7.5429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1802000 WRITING COORDINATES TO DCD FILE AT STEP 1802000 WRITING COORDINATES TO RESTART FILE AT STEP 1802000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1802000 FINISHED WRITING RESTART VELOCITIES SMD 1802100 -17.7021 -3.94021 -12.7095 0 -0 23.117 PRESSURE: 1802100 -11528.6 49.6894 -537.785 49.6894 -11723.7 -170.198 -522.573 -179.449 -13013.8 GPRESSURE: 1802100 865.881 62.4022 -364.357 -138.602 641.94 144.137 -127.017 -63.5202 -1246.93 PRESSAVG: 1802100 576 9.25481 -8.99841 9.25481 605.371 -144.203 4.51721 -157.814 -1235.73 GPRESSAVG: 1802100 574.528 15.5874 3.39925 9.43701 609.726 -148.152 3.81647 -154.715 -1242.26 ENERGY: 1802100 6404.1509 12437.3020 5016.0386 261.0306 -113532.3000 1201.9799 1.6518 0.0000 35144.3370 -53065.8093 307.9128 -88210.1463 -52884.5773 309.2287 -12088.7012 86.9638 454839.9959 -18.1202 -19.3346 SMD 1802200 -17.4397 -4.01011 -12.3979 0 0 -85.4977 PRESSURE: 1802200 -11606.3 266.867 -410.585 266.867 -11585.2 -587.534 -397.326 -602.129 -12912.4 GPRESSURE: 1802200 992.562 173.218 -288.94 52.8096 817.823 -393.93 -123.195 -432.655 -787.025 PRESSAVG: 1802200 718.701 -33.094 -153.451 -33.094 541.119 -58.9675 -138.021 -73.5011 -1213.73 GPRESSAVG: 1802200 722.093 -35.9911 -154.884 -18.3776 540.105 -63.1023 -137.525 -67.7623 -1210.29 ENERGY: 1802200 6444.6752 12229.7582 5029.1907 235.7491 -113676.9807 1390.5580 1.2442 0.0000 35340.5615 -53005.2439 309.6320 -88345.8054 -52812.6104 309.9047 -12034.6318 341.1202 455491.0162 15.3615 17.3014 SMD 1802300 -17.1381 -4.04174 -12.0757 0 0 -197.774 PRESSURE: 1802300 -12151.4 360.741 -45.8664 360.741 -11860.1 -132.033 -28.934 -157.421 -13331 GPRESSURE: 1802300 482.522 431.523 59.1282 162.119 372.915 -144.178 34.3446 -94.5108 -1270.9 PRESSAVG: 1802300 588.045 130.088 -94.5106 130.088 498.15 -47.2037 -80.5209 -67.1494 -1086.64 GPRESSAVG: 1802300 575.241 127.12 -94.0826 111.566 493.942 -41.9408 -87.3609 -73.9492 -1081.48 ENERGY: 1802300 6394.9433 12304.0427 5066.2000 242.3599 -113316.1971 1045.3193 2.1097 0.0000 35210.9332 -53050.2890 308.4963 -88261.2222 -52861.9775 309.3732 -12447.4696 -138.4869 456551.0554 -0.1483 -4.0971 SMD 1802400 -17.1385 -4.84219 -11.8727 0 0 -268.629 PRESSURE: 1802400 -12009.1 30.3198 6.55902 30.3198 -11440 -251.48 19.8189 -269.436 -13079.9 GPRESSURE: 1802400 613.402 0.915206 -66.09 169.52 632.877 -3.92737 -3.97622 125.747 -1164.97 PRESSAVG: 1802400 665.107 100.774 -72.5214 100.774 561.352 -26.7337 -58.2916 -51.9347 -1167.52 GPRESSAVG: 1802400 661.641 98.153 -78.5317 107.562 573.455 -34.8791 -49.8936 -55.1283 -1176.56 ENERGY: 1802400 6415.4087 12297.6576 4989.9225 244.2160 -113601.7644 1401.0671 2.3799 0.0000 35279.4150 -52971.6975 309.0963 -88251.1125 -52784.7323 309.5208 -12176.3489 27.1029 455376.4981 19.6465 19.5131 SMD 1802500 -16.9869 -5.31449 -12.4532 0 0 -67.3282 PRESSURE: 1802500 -11506.1 174.649 -168.584 174.649 -11269 -163.646 -154.03 -174.54 -13054.4 GPRESSURE: 1802500 769.883 197.545 -245.298 -27.6239 734.725 -39.3822 -127.524 43.6518 -966.327 PRESSAVG: 1802500 512.66 31.1577 -35.9995 31.1577 618.196 43.4723 -19.6165 29.2176 -1214.55 GPRESSAVG: 1802500 521.269 46.5265 -32.064 32.5275 604.925 53.5574 -21.3126 32.0327 -1216.66 ENERGY: 1802500 6367.9280 12255.0623 5077.4844 251.5905 -113621.4964 1385.7223 4.2618 0.0000 35393.9947 -52885.4523 310.1002 -88279.4471 -52698.5615 310.3617 -11943.2065 179.4271 455680.3182 -27.8983 -30.1556 SMD 1802600 -16.9596 -4.81153 -12.6861 0 -0 13.2346 PRESSURE: 1802600 -12126.2 186.633 449.46 186.633 -11716 -73.236 463.606 -82.5355 -13286.9 GPRESSURE: 1802600 249.86 246.433 315.941 96.05 484.04 35.0671 278.712 -21.8909 -1165.57 PRESSAVG: 1802600 542.991 37.9291 -86.454 37.9291 610.56 8.27923 -74.4674 -0.934947 -1156.93 GPRESSAVG: 1802600 541.126 29.456 -92.0838 40.9717 610.5 11.0539 -74.2153 -4.7584 -1148.77 ENERGY: 1802600 6486.1803 12305.6940 5000.6197 246.7239 -113822.4195 1462.1042 3.4631 0.0000 35435.8311 -52881.8032 310.4667 -88317.6343 -52694.6422 309.9498 -12376.3577 -143.8901 455573.3754 -1.1282 0.9517 SMD 1802700 -16.6751 -4.27552 -12.1608 0 0 -169.602 PRESSURE: 1802700 -11982.2 -38.6834 -81.3749 -38.6834 -11330.6 -106.668 -71.0641 -108.37 -13290.6 GPRESSURE: 1802700 458.373 35.7388 -31.9308 -69.3468 726.886 -144.464 -11.9096 -175.44 -958.581 PRESSAVG: 1802700 608.532 73.1147 -37.2303 73.1147 511.651 -34.776 -26.0181 -43.3003 -1178.41 GPRESSAVG: 1802700 605.293 66.2812 -22.736 79.8036 522.618 -37.6329 -28.9129 -33.3753 -1180.66 ENERGY: 1802700 6468.6079 12195.9384 5088.6775 239.9992 -113479.0991 1209.7545 2.4499 0.0000 35281.3248 -52992.3469 309.1130 -88273.6717 -52804.1323 310.7008 -12201.1208 75.5593 455840.3712 -19.4074 -17.5846 SMD 1802800 -16.4307 -3.9549 -12.1372 0 0 -178.144 PRESSURE: 1802800 -11880.8 -32.6213 -119.076 -32.6213 -11757.2 -95.6316 -101.262 -97.7439 -13292.4 GPRESSURE: 1802800 450.453 13.9339 37.788 -84.2463 419.748 -96.6321 27.5386 -138.489 -1298.69 PRESSAVG: 1802800 597.283 36.0703 -48.4407 36.0703 620.763 -96.3956 -34.6607 -98.0235 -1141.53 GPRESSAVG: 1802800 595.895 32.5594 -60.0757 27.8278 615.993 -96.0237 -35.1224 -102.649 -1142.5 ENERGY: 1802800 6412.7023 12251.4450 5051.8084 238.8135 -113492.7426 1166.8096 2.0262 0.0000 35497.7104 -52871.4272 311.0089 -88369.1376 -52680.9001 309.8117 -12310.1001 -142.8312 456728.7275 25.5045 23.1299 SMD 1802900 -16.6506 -4.6167 -12.8218 0 -0 59.3209 PRESSURE: 1802900 -11060.6 27.3645 205.578 27.3645 -11714 52.817 217.245 52.7283 -13108.2 GPRESSURE: 1802900 822.836 -21.278 276.759 -11.0423 583.756 -125.412 180.458 26.3836 -1225.6 PRESSAVG: 1802900 683.973 -27.2775 -47.3864 -27.2775 420.391 40.5904 -34.6945 40.9172 -1159.5 GPRESSAVG: 1802900 689.714 -21.3659 -49.8261 -33.5188 417.68 30.2157 -28.3222 49.6945 -1156.78 ENERGY: 1802900 6424.3142 12246.6966 5009.3179 261.5887 -113785.5619 1534.2432 1.8778 0.0000 35436.0716 -52871.4519 310.4688 -88307.5235 -52686.1827 310.4457 -11960.9356 60.3302 456759.8708 -18.3775 -16.4627 SMD 1803000 -16.5966 -4.26439 -12.3728 0 0 -96.9923 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1803000 -11397.8 15.4788 86.6077 15.4788 -11770.2 -140.628 97.9708 -133.886 -13164.1 GPRESSURE: 1803000 758.165 60.7382 270.964 -37.349 750.454 -28.5707 12.2466 -112.009 -1190.89 PRESSAVG: 1803000 708.085 10.5143 29.1515 10.5143 572.68 20.937 39.4579 20.5098 -1198.84 GPRESSAVG: 1803000 711.612 14.8029 30.2904 16.5116 569.704 32.7592 36.6458 20.1781 -1198.05 TIMING: 1803000 CPU: 12466.2, 0.0229681/step Wall: 12466.2, 0.0229682/step, 34.8095 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1803000 6525.5481 12220.9431 5040.4527 236.6766 -113644.2082 1320.3252 2.8288 0.0000 35345.3804 -52952.0533 309.6742 -88297.4337 -52761.1606 310.0031 -12110.6820 105.9106 456853.5171 27.3081 27.7551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1803000 WRITING COORDINATES TO DCD FILE AT STEP 1803000 WRITING COORDINATES TO RESTART FILE AT STEP 1803000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1803000 FINISHED WRITING RESTART VELOCITIES SMD 1803100 -16.9724 -3.50392 -12.5834 0 0 -24.1624 PRESSURE: 1803100 -11794.6 1.65081 -119.067 1.65081 -12418.8 -215.506 -105.758 -215.71 -13930.8 GPRESSURE: 1803100 260.19 -61.1378 -120.021 189.694 14.1765 -102.257 -237.004 -101.324 -1808.46 PRESSAVG: 1803100 605.652 40.6663 -109.273 40.6663 638.042 4.42872 -97.3867 3.88526 -1248.58 GPRESSAVG: 1803100 606.174 32.0425 -110.961 43.2206 639.659 -3.24567 -94.1868 2.63989 -1255.85 ENERGY: 1803100 6443.9156 12240.8519 5123.0071 238.4580 -113432.7988 1064.1366 3.5134 0.0000 35349.4869 -52969.4292 309.7102 -88318.9162 -52776.0618 310.0217 -12714.7348 -511.3636 457132.0960 -1.6293 -3.3389 SMD 1803200 -17.1196 -3.34675 -12.6438 0 0 -3.54517 PRESSURE: 1803200 -11258.5 172.391 -47.5138 172.391 -11931.2 -80.7015 -36.6235 -88.6412 -12993.6 GPRESSURE: 1803200 780.256 131.009 -374.124 143.41 568.427 -103.512 -129.972 -165.552 -993.955 PRESSAVG: 1803200 660.41 50.6525 -39.226 50.6525 474.366 -150.82 -28.1883 -152.105 -1094.78 GPRESSAVG: 1803200 653.232 58.0623 -39.9512 41.7789 475.421 -147.271 -30.3254 -156.803 -1091.82 ENERGY: 1803200 6453.0255 12336.0012 5057.7132 252.1324 -113738.1848 1395.3204 3.2144 0.0000 35255.3404 -52985.4372 308.8854 -88240.7776 -52804.7729 310.2196 -12061.0641 118.2425 455160.5531 13.3334 12.2783 LDB: ============= START OF LOAD BALANCING ============== 12478.5 LDB: ============== END OF LOAD BALANCING =============== 12478.5 SMD 1803300 -17.1914 -3.89112 -12.9581 0 -0 105.304 PRESSURE: 1803300 -11470.4 381.531 191.627 381.531 -12167.7 -409.603 201.706 -418.474 -13227.5 GPRESSURE: 1803300 765.13 293.443 28.2611 255.978 257.234 -99.7129 59.3688 -303.302 -1310.5 PRESSAVG: 1803300 621.942 155.266 -54.5436 155.266 523.615 -112.75 -45.9971 -118.053 -1180.99 GPRESSAVG: 1803300 628.538 149.581 -50.5098 159.658 526.898 -116.538 -61.128 -99.168 -1174.88 ENERGY: 1803300 6481.3335 12283.8852 5037.1294 249.1972 -113467.8383 1169.0896 2.7844 0.0000 35316.7155 -52927.7036 309.4231 -88244.4191 -52745.4860 310.2470 -12288.5019 -96.0459 456017.7381 -11.8117 -6.4802 LDB: ============= START OF LOAD BALANCING ============== 12480.8 LDB: TIME 12480.8 LOAD: AVG 1.50445 MAX 1.54587 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22212 LDB: TIME 12480.8 LOAD: AVG 1.50445 MAX 1.54587 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22212 LDB: ============== END OF LOAD BALANCING =============== 12480.8 SMD 1803400 -17.1796 -4.41419 -13.3036 0 -0 224.976 PRESSURE: 1803400 -11829.7 238.693 4.28354 238.693 -12139.9 -76.5273 12.7846 -82.2766 -13086.1 GPRESSURE: 1803400 514.167 156.947 42.4461 39.6243 566.127 53.7751 -20.5117 -57.7168 -1374.81 PRESSAVG: 1803400 625.872 154.054 -30.21 154.054 545.847 -148.695 -19.4881 -156.699 -1245.08 GPRESSAVG: 1803400 628.386 160.095 -34.4077 154.9 545.1 -150.044 -14.147 -172.69 -1258.06 ENERGY: 1803400 6409.8228 12326.4638 5063.1579 256.5803 -113680.8354 1470.6018 2.4503 0.0000 35245.7218 -52906.0368 308.8011 -88151.7586 -52717.5109 310.0425 -12351.9013 -98.1734 456582.9177 -24.4532 -28.1920 SMD 1803500 -17.4926 -4.21729 -12.8109 0 -0 53.4812 PRESSURE: 1803500 -12134.3 28.9066 -157.558 28.9066 -11806.2 -216.003 -153.092 -218.3 -12557.1 GPRESSURE: 1803500 380.953 -129.427 -32.2163 -34.3997 408.314 -140.827 25.4485 -193.492 -964.493 PRESSAVG: 1803500 562.797 150.012 47.3013 150.012 522.748 -55.5926 54.7713 -60.8955 -1011.91 GPRESSAVG: 1803500 562.86 141.592 52.9655 149.234 523.2 -52.9631 54.1514 -62.2973 -1004.27 ENERGY: 1803500 6449.6026 12322.8314 5057.4868 262.0103 -113598.3219 1350.6532 1.3933 0.0000 35291.2268 -52863.1176 309.1998 -88154.3444 -52675.4861 310.5149 -12165.8653 -58.4086 456580.6774 24.5447 27.2627 SMD 1803600 -17.6059 -3.89682 -12.2926 0 0 -126.941 PRESSURE: 1803600 -11939.8 -32.5561 -9.50768 -32.5561 -12200.7 -170.731 -5.92246 -164.061 -12782.4 GPRESSURE: 1803600 397.529 -43.8653 -131.543 67.5154 142.005 -176.638 -56.2623 -208.647 -1110.29 PRESSAVG: 1803600 545.34 -35.4677 -61.5959 -35.4677 527.732 -15.5522 -59.8289 -13.3157 -1029.02 GPRESSAVG: 1803600 552.547 -23.7375 -52.5787 -32.2113 519.978 -11.4181 -52.795 -16.6777 -1032 ENERGY: 1803600 6486.3884 12397.9733 5074.9970 252.1079 -113505.2056 1162.5569 0.4701 0.0000 35361.1073 -52769.6047 309.8120 -88130.7120 -52583.3586 310.7903 -12307.6198 -190.2531 456498.5177 14.6833 13.5082 SMD 1803700 -17.1312 -3.91927 -11.9693 0 0 -239.59 PRESSURE: 1803700 -12029.9 168.84 121.608 168.84 -11674.7 133.154 128.313 146.53 -13449.4 GPRESSURE: 1803700 726.155 120.759 30.5234 193.912 731.899 -1.51637 129.562 -21.0031 -1062.92 PRESSAVG: 1803700 636.438 21.5999 -1.09719 21.5999 483.542 140.062 5.04153 151.669 -1083.48 GPRESSAVG: 1803700 626.901 16.202 -20.6614 21.9918 488.247 134.851 10.016 150.069 -1085.91 ENERGY: 1803700 6479.1773 12385.8158 5104.3399 263.5408 -113774.4880 1523.4907 1.8039 0.0000 35301.0319 -52715.2876 309.2857 -88016.3195 -52528.0255 310.7106 -12384.6847 131.7105 456296.8473 12.1672 9.7467 SMD 1803800 -16.9867 -4.38704 -12.154 0 0 -175.791 PRESSURE: 1803800 -11836.3 137.31 56.9125 137.31 -11174.3 372.985 66.9023 386.78 -12957.4 GPRESSURE: 1803800 771.499 -18.7837 156.748 86.0437 975.059 28.5775 140.6 -47.3875 -742.209 PRESSAVG: 1803800 538.296 25.8357 -65.3016 25.8357 563.792 42.9682 -56.9838 57.7061 -1139.96 GPRESSAVG: 1803800 533.988 25.1501 -61.9607 18.9869 563.515 37.0948 -63.3684 51.8553 -1135.11 ENERGY: 1803800 6380.6019 12298.4753 5056.7127 256.6703 -113656.3951 1305.6461 2.5611 0.0000 35564.3622 -52791.3654 311.5928 -88355.7277 -52600.3413 310.8030 -11989.3506 334.7831 456187.5566 -12.6238 -12.5368 SMD 1803900 -16.4514 -4.1646 -12.2831 0 0 -131.266 PRESSURE: 1803900 -11678.9 171.587 -188.422 171.587 -11160.3 308.054 -182.368 312.493 -13307.6 GPRESSURE: 1803900 537.033 -38.9924 -30.5878 95.0019 826.693 18.1891 -149.206 15.5882 -1044.38 PRESSAVG: 1803900 588.184 -26.7469 3.62627 -26.7469 641.435 37.1866 13.4352 44.4823 -1183.64 GPRESSAVG: 1803900 586.618 -24.0214 13.1332 -26.083 636.353 37.1225 10.5909 55.451 -1183.93 ENERGY: 1803900 6422.6114 12279.4372 5048.9564 237.7105 -113393.8595 1079.0822 1.3820 0.0000 35546.3411 -52778.3386 311.4349 -88324.6798 -52593.6077 310.5839 -12048.9523 106.4495 455902.0032 15.3255 13.0130 SMD 1804000 -16.3182 -3.5216 -12.3106 0 0 -122.062 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1804000 -11796.2 -43.003 -206.302 -43.003 -11781 434.821 -195.851 436.635 -13298.8 GPRESSURE: 1804000 622.942 -43.5458 -91.5867 104.028 552.118 -3.92223 -45.7987 -42.7521 -1135.1 PRESSAVG: 1804000 537.579 77.6553 -42.2525 77.6553 668.549 72.4431 -35.5012 74.7173 -1246.43 GPRESSAVG: 1804000 539.954 79.3611 -52.7411 82.1968 675.775 77.5975 -30.7386 75.8175 -1242.66 TIMING: 1804000 CPU: 12489.3, 0.0230157/step Wall: 12489.3, 0.0230157/step, 34.8751 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1804000 6421.9801 12285.6688 5070.1210 263.0734 -113598.7668 1325.3798 2.1743 0.0000 35417.1074 -52813.2620 310.3027 -88230.3694 -52615.4118 310.8893 -12292.0284 13.3204 455223.1341 -13.4339 -8.9756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1804000 WRITING COORDINATES TO DCD FILE AT STEP 1804000 WRITING COORDINATES TO RESTART FILE AT STEP 1804000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1804000 FINISHED WRITING RESTART VELOCITIES SMD 1804100 -17.2932 -3.83884 -12.6544 0 0 -2.99099 PRESSURE: 1804100 -10772.8 -34.5613 -81.5784 -34.5613 -11206.3 114.67 -75.8814 122.568 -12557.6 GPRESSURE: 1804100 1291.06 -87.3961 26.1864 18.2718 984.355 80.7723 -95.7991 -23.3847 -683.586 PRESSAVG: 1804100 708.452 30.6804 -20.5527 30.6804 574.69 53.0813 -10.7731 57.6251 -1312.97 GPRESSAVG: 1804100 714.997 26.4036 -15.5515 34.0056 575.8 48.8017 -11.6632 59.8797 -1314.88 ENERGY: 1804100 6487.4132 12334.0226 5071.1340 269.8753 -113746.3534 1462.0398 1.6627 0.0000 35263.2810 -52856.9249 308.9549 -88120.2059 -52673.9866 310.2080 -11512.2550 530.6082 455162.2605 -9.9442 -8.0290 SMD 1804200 -17.89 -4.4924 -12.2261 0 0 -152.127 PRESSURE: 1804200 -12111.8 22.448 -138.158 22.448 -12190.7 -24.1482 -139.212 -25.7372 -13592.5 GPRESSURE: 1804200 117.572 -117.516 -174.61 -55.076 -87.294 -200.289 -135.14 -35.8682 -1792.5 PRESSAVG: 1804200 595.241 38.6593 6.37314 38.6593 603.657 30.7313 8.52974 31.1793 -1282.26 GPRESSAVG: 1804200 584.814 33.3809 10.631 46.6011 599.963 42.3813 3.56182 28.6615 -1281.74 ENERGY: 1804200 6487.8731 12264.1490 5013.9324 269.1618 -113282.9345 1041.5345 1.8381 0.0000 35311.7022 -52892.7433 309.3792 -88204.4456 -52705.0943 310.4803 -12631.6505 -587.4073 457060.9770 -27.7878 -32.3211 SMD 1804300 -17.9623 -4.72404 -12.1792 0 0 -168.776 PRESSURE: 1804300 -11467.6 9.79806 -529.539 9.79806 -11014.7 74.0961 -516.44 67.0714 -12740.6 GPRESSURE: 1804300 902.147 11.7449 -330.201 192.17 1117.72 -98.2686 -188.76 59.3994 -787.233 PRESSAVG: 1804300 610.787 74.4089 -128.596 74.4089 583.302 -17.3528 -122.484 -22.9596 -1136.23 GPRESSAVG: 1804300 613.974 84.3695 -129.047 51.4687 590.221 -23.7743 -115.75 -25.689 -1140.37 ENERGY: 1804300 6425.4102 12225.1571 5053.4801 234.6264 -113610.7851 1486.8607 1.6523 0.0000 35289.2286 -52894.3698 309.1823 -88183.5984 -52707.7680 309.6171 -11740.9850 410.8792 455833.9135 19.2865 21.2752 SMD 1804400 -17.6869 -4.72167 -12.3938 0 0 -94.5587 PRESSURE: 1804400 -11278.2 68.3894 -432.02 68.3894 -11588.2 -16.8448 -419.577 -20.8119 -13408.1 GPRESSURE: 1804400 703.276 226.83 -199.544 33.5159 428.851 -40.081 -312.498 44.8911 -1470.93 PRESSAVG: 1804400 645.992 44.4527 -75.9155 44.4527 594.621 16.9675 -62.4286 12.4586 -1294.18 GPRESSAVG: 1804400 640.576 40.4388 -82.9532 58.6998 590.219 15.253 -61.2491 16.5779 -1287.93 ENERGY: 1804400 6422.7817 12251.4970 5050.3380 248.6048 -113411.4500 1264.3206 1.5157 0.0000 35229.7221 -52942.6701 308.6609 -88172.3922 -52752.3746 309.8597 -12091.5244 -112.9330 456123.0462 -17.8547 -19.0458 SMD 1804500 -17.246 -4.72504 -12.6255 0 0 -14.4303 PRESSURE: 1804500 -12017.3 235.644 296.257 235.644 -11838.5 -32.2392 308.324 -25.2059 -13430.1 GPRESSURE: 1804500 465.117 287.288 207.113 68.9765 709.972 -14.5202 183.886 -42.1795 -1147.06 PRESSAVG: 1804500 671.812 54.3766 -130.603 54.3766 653.772 166.87 -119.143 168.888 -1348.04 GPRESSAVG: 1804500 674.997 60.1585 -125.599 57.1311 658.137 164.642 -128.689 165.238 -1349.19 ENERGY: 1804500 6374.3606 12302.4227 5024.0405 233.3721 -113409.1719 1244.7051 1.4339 0.0000 35320.8540 -52907.9829 309.4594 -88228.8369 -52717.8833 309.3339 -12428.6096 9.3443 455611.3266 -7.4843 -5.3529 SMD 1804600 -16.844 -4.62863 -11.9468 0 0 -250.556 PRESSURE: 1804600 -12295.1 -281.383 151.019 -281.383 -11898.5 -117.222 163.672 -125.105 -13711.4 GPRESSURE: 1804600 319.741 -270.673 -22.487 -301.524 487.901 -48.653 85.4857 -133.206 -1594.49 PRESSAVG: 1804600 662.688 46.9356 -71.47 46.9356 715.421 132.504 -58.5393 131.92 -1327.02 GPRESSAVG: 1804600 660.051 46.8261 -75.2066 33.8318 714.568 135.558 -60.151 133.033 -1326.83 ENERGY: 1804600 6434.1382 12302.0828 5056.2030 251.8450 -113348.2726 1210.5939 1.5872 0.0000 35158.1822 -52933.6404 308.0341 -88091.8226 -52746.0700 309.7265 -12634.9853 -262.2811 456382.1741 17.0284 15.9289 SMD 1804700 -16.9174 -4.02681 -12.1032 0 0 -196.562 PRESSURE: 1804700 -11757.7 196.235 -87.329 196.235 -11116.2 399.087 -77.641 394.94 -13073.8 GPRESSURE: 1804700 506.709 200.289 -109.39 191.88 879.509 130.069 -151.176 125.354 -1142.69 PRESSAVG: 1804700 594.575 83.1188 -88.0511 83.1188 592.789 62.5623 -79.4386 59.5648 -1191.48 GPRESSAVG: 1804700 596.449 67.5062 -82.3246 93.9638 590.114 57.7868 -76.3871 59.8676 -1197.94 ENERGY: 1804700 6485.1472 12429.1934 5017.1422 237.1109 -113672.1196 1271.8355 3.0160 0.0000 35327.2690 -52901.4055 309.5156 -88228.6745 -52712.4206 310.2472 -11982.5781 81.1768 456357.6162 -1.3727 -3.7926 SMD 1804800 -16.5782 -4.16316 -12.1302 0 0 -187.512 PRESSURE: 1804800 -11290.4 541.83 120.366 541.83 -11230 312.188 126.285 313.149 -12944.2 GPRESSURE: 1804800 1131.17 194.384 16.6654 434.808 1048.47 242.138 56.6907 229.823 -673.99 PRESSAVG: 1804800 622.277 113.226 -39.8218 113.226 657.255 157.732 -33.3175 158.747 -1312.12 GPRESSAVG: 1804800 626.189 127.221 -46.7307 107.824 657.795 169.72 -34.8618 150.807 -1298.89 ENERGY: 1804800 6381.4748 12365.2999 5042.8585 244.9413 -113413.1551 1316.5818 2.6040 0.0000 35164.1238 -52895.2710 308.0862 -88059.3948 -52713.0249 310.1115 -11821.5023 501.8853 455650.7798 -10.8616 -4.9678 SMD 1804900 -16.4487 -4.46036 -12.0583 0 0 -212.85 PRESSURE: 1804900 -11991.1 467.024 9.30967 467.024 -11805.8 -19.4142 22.3225 -25.197 -13230.7 GPRESSURE: 1804900 399.857 115.332 -51.3133 213.721 414.671 120.419 300.006 138.758 -1377.8 PRESSAVG: 1804900 567.052 100.131 -61.9092 100.131 656.405 77.188 -52.3206 74.2383 -1247.25 GPRESSAVG: 1804900 559.098 87.9145 -63.2184 105.759 655.962 80.1464 -39.8155 83.2023 -1252.45 ENERGY: 1804900 6423.7411 12448.7513 5021.8048 251.3685 -113514.5679 1219.5922 3.6629 0.0000 35219.9753 -52925.6716 308.5755 -88145.6469 -52739.8863 309.2695 -12342.5468 -187.7559 455097.5170 -7.9322 -12.4624 SMD 1805000 -17.4134 -4.45093 -12.6119 0 0 -20.8948 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1805000 -11968.9 187.966 -286.362 187.966 -11509.5 270.717 -275.318 260.547 -13581.7 GPRESSURE: 1805000 366.697 136.886 -255.236 240.371 822.676 20.8662 -257.579 16.118 -1664.56 PRESSAVG: 1805000 661.562 142.741 -13.9111 142.741 623.185 117.106 -4.29313 109.946 -1259.05 GPRESSAVG: 1805000 664.485 141.627 -4.81951 137.064 618.047 99.1474 -7.13579 109.053 -1259.44 TIMING: 1805000 CPU: 12512.3, 0.0229992/step Wall: 12512.3, 0.0229992/step, 34.8438 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1805000 6369.0217 12384.0030 4948.9453 234.2460 -113370.5612 1225.9878 3.2244 0.0000 35339.3686 -52865.7646 309.6216 -88205.1332 -52679.0138 310.3104 -12353.3523 -158.3944 456631.9253 8.5655 7.6964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1805000 WRITING COORDINATES TO DCD FILE AT STEP 1805000 WRITING COORDINATES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART VELOCITIES SMD 1805100 -18.0264 -3.85662 -12.6599 0 0 -4.55179 PRESSURE: 1805100 -11699.2 -114.428 172.724 -114.428 -11417.9 -44.3989 185.376 -46.3586 -13015.7 GPRESSURE: 1805100 706.062 -241.678 136.205 -2.60454 635.949 49.6332 64.7689 130.793 -1094.89 PRESSAVG: 1805100 660.928 94.5778 52.8946 94.5778 709.341 139.103 66.1967 129.459 -1187.05 GPRESSAVG: 1805100 671.719 102.22 46.1555 97.4007 701.427 145.94 59.925 127.458 -1188.89 ENERGY: 1805100 6463.8036 12275.6993 5036.5053 253.9682 -113539.5145 1207.5292 2.9074 0.0000 35542.6849 -52756.4166 311.4029 -88299.1014 -52564.3129 310.4167 -12044.2561 82.3728 455696.8025 61.0739 61.4194 SMD 1805200 -17.3442 -3.99633 -12.8568 0 -0 63.5176 PRESSURE: 1805200 -11578.8 62.4178 290.394 62.4178 -11358.1 -400.623 297.563 -394.421 -13668.2 GPRESSURE: 1805200 759.734 -97.415 134.532 109.353 448.069 -67.6916 263.408 -147.977 -1467.42 PRESSAVG: 1805200 678.711 -12.2218 12.7484 -12.2218 565.859 -8.63001 22.9563 -7.59555 -1359.8 GPRESSAVG: 1805200 667.561 -7.6267 21.3279 -19.4709 578.411 -5.21637 18.6185 -5.35892 -1367.69 ENERGY: 1805200 6410.5287 12283.6463 5058.4649 249.4270 -113401.6671 1214.4601 3.1785 0.0000 35468.1596 -52713.8019 310.7500 -88181.9616 -52528.6673 310.9552 -12201.6924 -86.5406 456667.7461 -38.4104 -40.5743 SMD 1805300 -17.0711 -4.30705 -13.1492 0 -0 164.74 PRESSURE: 1805300 -11503.5 -12.3186 57.9914 -12.3186 -11222.9 -38.6658 53.3657 -36.6767 -12695.1 GPRESSURE: 1805300 748.924 29.0522 -28.6593 61.4813 769.992 91.8109 53.256 -9.57081 -794.084 PRESSAVG: 1805300 758.254 -19.6183 37.688 -19.6183 515.157 37.0615 39.2578 40.9608 -1226.23 GPRESSAVG: 1805300 753.842 -31.1445 31.6853 -13.4544 513.812 36.2796 39.6692 37.7318 -1216.91 ENERGY: 1805300 6426.1618 12289.0261 4989.1429 239.9246 -113234.7363 1212.5509 2.8579 0.0000 35387.6503 -52687.4218 310.0446 -88075.0721 -52502.3195 310.6544 -11807.1965 241.6108 456229.1014 15.7274 16.9136 SMD 1805400 -16.929 -4.22644 -12.3526 0 0 -112.339 PRESSURE: 1805400 -11824.6 1.25466 -23.9488 1.25466 -11724.5 -41.5172 -21.7552 -44.3356 -13480.2 GPRESSURE: 1805400 415.334 -118.991 32.3804 -55.4457 169.975 -89.0707 -96.4866 102.335 -1525.18 PRESSAVG: 1805400 533.874 -0.304623 67.518 -0.304623 582.851 8.13693 64.3924 4.39665 -996.289 GPRESSAVG: 1805400 542.539 10.0578 60.0826 -3.73915 584.366 1.50526 73.6855 -3.41712 -1000.01 ENERGY: 1805400 6468.4427 12203.9920 5067.5377 260.5715 -113255.4735 1026.4507 2.6720 0.0000 35529.0568 -52696.7503 311.2835 -88225.8070 -52508.9459 310.3953 -12343.0844 -313.2907 456882.9521 40.1452 42.2979 SMD 1805500 -16.7925 -3.78105 -12.0564 0 0 -215.582 PRESSURE: 1805500 -11310.7 -231.024 107.519 -231.024 -11585.2 55.6694 115.613 58.811 -12763.1 GPRESSURE: 1805500 564.959 -127.623 -49.5573 -206.176 644.298 -74.2385 77.5187 85.3459 -988.401 PRESSAVG: 1805500 564.527 -12.3985 3.86979 -12.3985 523.549 7.16022 9.33517 3.98695 -1083.01 GPRESSAVG: 1805500 560.981 -18.1863 10.3174 -9.18666 528.96 15.635 -3.72399 12.1569 -1084.04 ENERGY: 1805500 6410.7056 12193.5492 4983.8249 250.9438 -113270.3424 1255.9691 2.0247 0.0000 35475.4418 -52697.8833 310.8138 -88173.3251 -52514.1824 310.3135 -11886.3487 73.6184 456733.5110 1.6901 1.9685 SMD 1805600 -16.4739 -3.57233 -12.0045 0 0 -233.987 PRESSURE: 1805600 -11414.9 44.8883 267.368 44.8883 -11676.1 296.711 279.063 298.668 -12634.3 GPRESSURE: 1805600 835.787 86.8424 16.2875 171.506 803.477 38.4984 147.872 87.207 -683.026 PRESSAVG: 1805600 548.851 -63.2215 129.641 -63.2215 462.254 -31.0438 139.437 -25.7997 -1067.88 GPRESSAVG: 1805600 556.646 -72.5672 120.631 -47.032 455.97 -42.0838 141.333 -26.7269 -1069.05 ENERGY: 1805600 6384.5209 12207.2901 5038.8069 248.8825 -113204.2814 1283.0122 3.2023 0.0000 35335.2197 -52703.3469 309.5852 -88038.5666 -52519.8350 309.7654 -11908.4393 318.7459 456266.3826 -18.9247 -18.8104 SMD 1805700 -16.9695 -3.71592 -12.5969 0 0 -28.5289 PRESSURE: 1805700 -12006.8 235.969 -210.349 235.969 -11448 -207.178 -203.6 -209.62 -13730.4 GPRESSURE: 1805700 400.294 209.413 -107.484 -45.1996 700.325 -189.499 -137.285 -30.2119 -1585.63 PRESSAVG: 1805700 617.079 10.7138 -40.5336 10.7138 546.604 -55.7618 -30.0837 -56.0777 -1094.98 GPRESSAVG: 1805700 613.182 21.5301 -24.171 -2.23105 540.084 -56.1598 -33.24 -47.0357 -1087.79 ENERGY: 1805700 6493.4673 12335.8091 5077.0961 285.1156 -113093.9212 1107.0742 3.7562 0.0000 35131.1729 -52660.4298 307.7975 -87791.6026 -52479.9115 310.3274 -12395.0758 -161.6720 456273.4258 22.9003 21.8244 SMD 1805800 -17.4222 -3.98842 -12.6701 0 0 -3.44567 PRESSURE: 1805800 -12152.8 29.3262 2.7405 29.3262 -11385.1 -152.365 4.6014 -161.503 -12565 GPRESSURE: 1805800 510.624 224.937 26.9687 83.6142 896.942 -14.8607 -61.4745 85.1624 -723.799 PRESSAVG: 1805800 572.805 93.9096 -28.5973 93.9096 464.567 89.1308 -23.6192 82.1559 -1132.87 GPRESSAVG: 1805800 576.221 91.8204 -23.1651 101.314 477.449 102.574 -13.289 75.6454 -1135.79 ENERGY: 1805800 6484.5134 12221.6626 5092.6761 263.4844 -113381.3820 1245.9119 1.7999 0.0000 35336.4150 -52734.9188 309.5957 -88071.3338 -52551.4321 310.2016 -12034.2991 227.9223 455178.7509 -31.8345 -27.3745 SMD 1805900 -17.4715 -3.88312 -13.3848 0 -0 244.503 PRESSURE: 1805900 -12172.2 32.5554 -107.597 32.5554 -12025 105.721 -99.3063 121.059 -13785.3 GPRESSURE: 1805900 90.1263 91.3406 -125.416 115.657 57.039 83.8802 -50.1365 -30.611 -1755.88 PRESSAVG: 1805900 625.553 -14.534 -11.2904 -14.534 707.196 -84.7148 -9.93885 -81.6616 -1172.44 GPRESSAVG: 1805900 626.118 -16.8476 -16.6078 -15.0992 704.174 -87.9126 -22.9224 -82.5934 -1179.07 ENERGY: 1805900 6408.3806 12308.4845 5028.9385 236.0274 -112822.1687 757.4752 1.6437 0.0000 35324.1025 -52757.1162 309.4878 -88081.2187 -52564.8389 310.3675 -12660.8104 -536.2368 457286.8052 53.4358 50.4081 SMD 1806000 -17.1227 -3.95842 -13.0095 0 -0 113.787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1806000 -11515.4 55.2119 -407.768 55.2119 -11705.9 37.1138 -410.72 57.0776 -13389 GPRESSURE: 1806000 586.096 -18.7255 -193.307 83.0426 682.497 -191.745 -313.918 49.7608 -1226.98 PRESSAVG: 1806000 597.073 93.7677 -46.4878 93.7677 608.18 26.3335 -44.3788 45.3186 -1310.24 GPRESSAVG: 1806000 583.854 89.2484 -49.3819 97.6687 607.223 11.1736 -38.884 54.7708 -1304.59 TIMING: 1806000 CPU: 12535.2, 0.0229506/step Wall: 12535.2, 0.0229506/step, 34.7639 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1806000 6429.3529 12387.4549 5106.5163 255.0900 -113411.9842 1201.8561 2.5062 0.0000 35241.5717 -52787.6360 308.7647 -88029.2077 -52600.5735 310.3167 -12203.4457 13.8697 456160.3771 -34.9942 -37.8389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1806000 WRITING COORDINATES TO DCD FILE AT STEP 1806000 WRITING COORDINATES TO RESTART FILE AT STEP 1806000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1806000 FINISHED WRITING RESTART VELOCITIES SMD 1806100 -17.0914 -3.88958 -12.425 0 0 -89.639 PRESSURE: 1806100 -11032.6 257.31 172.179 257.31 -11300.5 176.286 168.067 188.083 -13483.1 GPRESSURE: 1806100 985.497 82.2486 107.8 -37.3577 763.008 173.887 267.257 234.939 -1342.21 PRESSAVG: 1806100 566.671 105.267 -69.9126 105.267 523.5 -70.8886 -74.0712 -53.19 -1162.82 GPRESSAVG: 1806100 564.237 113.796 -76.2919 92.9698 533.647 -60.9016 -69.0067 -56.217 -1166.19 ENERGY: 1806100 6385.5457 12240.6153 5022.6585 267.1254 -113337.3932 1114.4040 2.5867 0.0000 35584.5238 -52719.9339 311.7695 -88304.4577 -52534.2154 310.6475 -11938.7384 135.4309 455523.7956 -24.2168 -22.7670 SMD 1806200 -16.9662 -3.99517 -12.2757 0 0 -141.846 PRESSURE: 1806200 -12278.6 97.3111 295.604 97.3111 -12228.2 303.858 297.368 315.762 -13884.7 GPRESSURE: 1806200 -169.694 -90.7323 197.165 -124.744 8.97144 246.937 347.314 108.012 -1796.4 PRESSAVG: 1806200 590.726 183.404 -22.0878 183.404 681.906 52.3109 -23.3553 61.7956 -1270.78 GPRESSAVG: 1806200 601.484 185.844 -17.8204 187.75 665.7 54.7434 -25.0876 62.5011 -1270.39 ENERGY: 1806200 6334.8199 12401.0044 5043.7114 247.0984 -113080.2267 982.3112 1.0109 0.0000 35263.3676 -52806.9027 308.9557 -88070.2704 -52613.5880 310.6496 -12797.1551 -652.3725 457438.2186 0.6159 -1.0691 SMD 1806300 -16.899 -4.03424 -12.8444 0 -0 55.373 PRESSURE: 1806300 -11383.8 337.919 -25.8188 337.919 -11438.4 289.159 -19.1851 303.243 -12739.3 GPRESSURE: 1806300 921.389 302.371 42.8653 341.229 954.113 157.732 -59.3091 264.622 -463.887 PRESSAVG: 1806300 639.688 150.08 31.0439 150.08 582.585 29.9863 33.1481 41.9778 -1202.4 GPRESSAVG: 1806300 639.734 139.492 34.4295 154.942 586.456 23.6415 38.3758 34.9374 -1202.14 ENERGY: 1806300 6349.3021 12338.0772 5034.2712 250.4315 -113565.3153 1378.4742 1.6319 0.0000 35342.3693 -52870.7579 309.6479 -88213.1272 -52681.5420 310.8194 -11853.8683 470.5383 455840.9610 6.6226 8.0157 SMD 1806400 -17.1966 -4.36927 -13.0605 0 -0 130.111 PRESSURE: 1806400 -11386.5 422.565 -82.8894 422.565 -11754.7 236.743 -68.5631 248.135 -13281.6 GPRESSURE: 1806400 515.461 73.1603 -102.836 242.701 445.847 310.85 -30.0147 296.491 -1167.36 PRESSAVG: 1806400 639.418 124.383 -20.0047 124.383 596.289 20.1541 -8.76888 29.7354 -1233.76 GPRESSAVG: 1806400 631.212 135.316 -12.0908 115.177 592.501 26.1691 -19.1525 36.4688 -1226.15 ENERGY: 1806400 6377.9921 12345.3613 5053.6564 235.1561 -113337.2113 1124.5076 2.5069 0.0000 35292.3621 -52905.6688 309.2097 -88198.0310 -52721.2075 310.5972 -12140.9371 -68.6851 456049.9622 0.6482 -0.8134 SMD 1806500 -17.5091 -3.58455 -12.9142 0 -0 78.9307 PRESSURE: 1806500 -11133.7 375.673 -224.144 375.673 -11591.9 404.316 -209.768 417.482 -12582 GPRESSURE: 1806500 945.273 242.26 -65.9826 302.995 707.722 315.132 -95.1966 344.249 -535.881 PRESSAVG: 1806500 618.4 150.48 19.2133 150.48 569.146 57.7819 34.0809 69.7593 -1187.9 GPRESSAVG: 1806500 625.053 140.406 16.5579 154.773 576.732 55.7459 33.0939 65.5191 -1196.33 ENERGY: 1806500 6351.8601 12388.6083 5005.9299 240.1248 -113458.4763 1360.5398 2.3336 0.0000 35221.0437 -52888.0360 308.5849 -88109.0797 -52700.8701 310.1644 -11769.2099 372.3716 455563.5415 -0.1190 1.8175 SMD 1806600 -17.5791 -3.00887 -12.8607 0 -0 59.9917 PRESSURE: 1806600 -11611.6 -243.873 213.51 -243.873 -11860.5 -81.7288 220.371 -64.6567 -13409.6 GPRESSURE: 1806600 487.055 -89.1953 145.603 -226.684 605.573 -18.3431 190.861 -130.696 -1043.5 PRESSAVG: 1806600 711.538 54.7453 -7.69851 54.7453 429.741 82.3391 4.0939 100.178 -1224.55 GPRESSAVG: 1806600 717.2 65.2192 -19.5955 50.2675 419.654 82.908 10.7045 91.0684 -1217.54 ENERGY: 1806600 6462.2058 12271.5766 5043.9209 251.7373 -113220.1910 1094.8430 1.2260 0.0000 35220.9520 -52873.7294 308.5841 -88094.6814 -52686.0846 309.3993 -12293.8882 16.3766 455790.3552 -27.7568 -26.8952 SMD 1806700 -17.1973 -3.1615 -13.2719 0 -0 202.503 PRESSURE: 1806700 -12108.4 202.463 163.374 202.463 -11822.4 -19.4693 164.065 -11.5115 -13775.8 GPRESSURE: 1806700 247.364 195.043 120.641 222.89 375.312 -207.512 32.9303 -98.7747 -1432.52 PRESSAVG: 1806700 599.784 76.5457 50.3196 76.5457 530.232 23.7824 51.8574 38.2224 -1141.77 GPRESSAVG: 1806700 591.872 69.5938 54.9203 80.317 533.962 22.118 49.2782 47.5039 -1144.37 ENERGY: 1806700 6465.4258 12304.2115 5026.5982 232.9939 -113300.4620 1131.5176 0.3132 0.0000 35293.4303 -52845.9715 309.2191 -88139.4018 -52659.9915 309.2237 -12568.8460 -269.9463 455699.5087 -3.9195 -6.1802 SMD 1806800 -17.4861 -3.80083 -12.8475 0 -0 54.6996 PRESSURE: 1806800 -11640.4 -139.334 43.8727 -139.334 -11220.7 390.913 39.9413 397.132 -13105.3 GPRESSURE: 1806800 616.254 -181.33 187.159 -80.6255 983.082 160.511 -132.253 243.067 -1033.2 PRESSAVG: 1806800 652.44 -17.5605 106.325 -17.5605 581.346 -0.753421 105.065 6.03449 -1163.32 GPRESSAVG: 1806800 651.918 -16.4872 102.128 -22.8534 586.494 4.72607 115.746 1.4045 -1164.61 ENERGY: 1806800 6437.7830 12258.7551 5029.3251 262.7671 -113532.1160 1327.5529 0.4003 0.0000 35350.0298 -52865.5027 309.7150 -88215.5325 -52679.9094 310.0936 -11988.7966 188.7118 454573.9206 23.4889 24.6011 SMD 1806900 -17.638 -3.89357 -12.7706 0 -0 27.653 PRESSURE: 1806900 -11617.1 -58.3389 424.664 -58.3389 -11995.4 -153.406 420.089 -138.757 -13238.9 GPRESSURE: 1806900 415.377 20.1667 181.164 -295.08 128.997 -65.818 163.76 -163.746 -1253.2 PRESSAVG: 1806900 596.189 -2.26794 194.509 -2.26794 518.873 73.4719 189.584 83.6126 -991.821 GPRESSAVG: 1806900 597.27 -8.99602 194.317 9.25362 514.436 69.7367 182.439 90.3877 -991.407 ENERGY: 1806900 6526.4687 12186.0504 4989.6943 248.2278 -113202.7468 1040.1446 0.7104 0.0000 35307.7702 -52903.6803 309.3447 -88211.4505 -52726.0297 310.2574 -12283.7922 -236.2765 455999.4915 41.0804 40.0998 SMD 1807000 -17.613 -3.59772 -13.2884 0 -0 207.193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1807000 -11600 56.4483 338.237 56.4483 -11804 -93.1852 335.858 -71.7591 -13066.5 GPRESSURE: 1807000 728.211 219.998 164.826 15.0074 426.182 -33.069 174.706 106.039 -1146.38 PRESSAVG: 1807000 612.749 -10.5913 186.923 -10.5913 562.19 35.3668 183.302 56.9702 -1143.2 GPRESSAVG: 1807000 611.799 1.48562 189.787 -22.5207 558.048 32.9767 178.617 47.5026 -1136.51 TIMING: 1807000 CPU: 12558.1, 0.0229477/step Wall: 12558.1, 0.0229477/step, 34.753 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1807000 6485.8781 12277.4130 5037.7064 235.7783 -113208.1900 1239.6230 0.7253 0.0000 35041.6325 -52889.4334 307.0130 -87931.0659 -52711.0629 309.6301 -12156.8568 2.6695 455891.8448 10.5783 11.1108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1807000 WRITING COORDINATES TO DCD FILE AT STEP 1807000 WRITING COORDINATES TO RESTART FILE AT STEP 1807000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1807000 FINISHED WRITING RESTART VELOCITIES SMD 1807100 -17.1444 -3.48762 -12.8371 0 -0 50.0695 PRESSURE: 1807100 -11404.2 -108.091 595.003 -108.091 -11151.3 -361.726 599.792 -343.899 -13336.8 GPRESSURE: 1807100 984.762 218.625 354.857 27.8698 870.069 -124.955 257.105 -231.538 -1004.27 PRESSAVG: 1807100 661.544 138.835 232.287 138.835 507.537 -26.1565 233.749 -5.41354 -1184.51 GPRESSAVG: 1807100 669.45 138.954 232.232 138.627 511.731 -24.374 231.627 2.42699 -1193.53 ENERGY: 1807100 6489.3072 12110.5484 5009.8274 243.4427 -113363.7911 1271.5034 1.4557 0.0000 35451.6671 -52786.0392 310.6055 -88237.7064 -52602.4065 309.5522 -11964.1132 283.5193 455598.2677 -5.1440 -4.1145 SMD 1807200 -16.7709 -4.11941 -12.6036 0 0 -31.4211 PRESSURE: 1807200 -11173.3 142.981 419.364 142.981 -11776 -76.1389 430.696 -67.1717 -13347.5 GPRESSURE: 1807200 899.074 164.746 63.0399 239.103 360.864 -4.3456 246.431 -171.668 -1065.49 PRESSAVG: 1807200 709.384 189.508 186.182 189.508 534.663 -12.1103 191.471 -1.87238 -1309.23 GPRESSAVG: 1807200 709.053 190.138 194.236 179.193 529.79 -11.3073 184.191 -16.163 -1301.88 ENERGY: 1807200 6443.0382 12172.6768 5021.5484 276.6208 -113598.1153 1399.8234 1.4510 0.0000 35611.8013 -52671.1554 312.0085 -88282.9567 -52486.5764 310.5429 -12098.9366 64.8164 454193.9537 -21.7282 -21.0114 LDB: ============= START OF LOAD BALANCING ============== 12570.4 LDB: ============== END OF LOAD BALANCING =============== 12570.4 SMD 1807300 -16.8321 -4.66793 -12.4862 0 0 -72.5343 PRESSURE: 1807300 -11145.1 -156.237 28.8473 -156.237 -12034.1 -227.527 39.9644 -225.09 -14001 GPRESSURE: 1807300 722.266 -100.847 13.2012 -61.9723 432.401 -264.837 -29.6373 -277.219 -1592.01 PRESSAVG: 1807300 845.243 140.375 70.2853 140.375 496.645 -67.0803 83.0354 -61.0497 -1345.79 GPRESSAVG: 1807300 839.093 139.68 65.5621 164.651 500.035 -61.2075 94.0449 -43.7326 -1351.61 ENERGY: 1807300 6489.1319 12286.2588 5009.7969 254.4520 -113350.5207 1052.6472 1.2457 0.0000 35523.4204 -52733.5678 311.2341 -88256.9882 -52551.6198 311.3519 -12393.3929 -145.7822 456034.9562 -1.3012 -4.1590 LDB: ============= START OF LOAD BALANCING ============== 12572.7 LDB: TIME 12572.7 LOAD: AVG 1.50437 MAX 1.5694 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22175 LDB: TIME 12572.7 LOAD: AVG 1.50437 MAX 1.5694 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22175 LDB: ============== END OF LOAD BALANCING =============== 12572.7 SMD 1807400 -16.5013 -4.66376 -12.8028 0 -0 37.0974 PRESSURE: 1807400 -11199.1 289.828 51.625 289.828 -11282 -504.032 57.435 -494.954 -13509.2 GPRESSURE: 1807400 738.366 218.889 73.9048 312.286 897.766 -546.531 318.358 -409.299 -1147.33 PRESSAVG: 1807400 839.721 59.6684 155.307 59.6684 588.427 -86.8387 164.656 -82.8741 -1387.44 GPRESSAVG: 1807400 840.621 62.8095 158.583 38.1895 589.364 -85.4599 164.077 -82.1623 -1380.96 ENERGY: 1807400 6433.9373 12273.2877 4978.0559 240.3917 -113233.7106 1234.9666 0.8476 0.0000 35310.9232 -52761.3006 309.3723 -88072.2238 -52574.4808 310.4757 -11996.8037 162.9326 456364.2240 13.5699 16.3405 SMD 1807500 -16.7502 -4.15881 -12.8253 0 -0 44.5602 PRESSURE: 1807500 -11838.4 369.097 40.9139 369.097 -11500.2 212.921 52.7941 219.584 -13415 GPRESSURE: 1807500 618.855 190.116 54.8444 160.39 803.977 184.384 -41.8294 14.7131 -1200.7 PRESSAVG: 1807500 764.225 92.2339 65.3306 92.2339 624.408 -97.4021 72.6471 -89.0003 -1352.99 GPRESSAVG: 1807500 760.434 84.7392 56.3834 91.0999 624.632 -109.242 72.9792 -94.5585 -1357.91 ENERGY: 1807500 6514.0637 12209.1976 5062.3480 241.9066 -113401.6734 1336.1049 1.8493 0.0000 35258.3585 -52777.8449 308.9118 -88036.2033 -52598.4992 309.7010 -12251.2007 74.0449 456619.1777 11.8812 9.0513 SMD 1807600 -17.1431 -4.04181 -12.621 0 0 -26.7362 PRESSURE: 1807600 -11292.3 169.41 -186.017 169.41 -11771.5 19.7455 -178.669 30.9413 -13760.5 GPRESSURE: 1807600 1007.7 114.816 -78.5092 285.2 700.037 -92.0407 -11.595 -116.273 -1445.31 PRESSAVG: 1807600 721.342 153.53 26.9818 153.53 574.723 1.09181 35.2754 12.3766 -1313.97 GPRESSAVG: 1807600 724.361 153.905 28.1344 159.483 570.67 7.886 32.1082 13.2115 -1311.54 ENERGY: 1807600 6573.7868 12161.2890 5030.4071 249.5070 -113311.8832 1273.3931 1.9715 0.0000 35169.3816 -52852.1472 308.1322 -88021.5288 -52670.5143 309.3637 -12274.7256 87.4764 456659.4068 -5.9696 -5.5045 SMD 1807700 -17.2758 -4.10407 -12.3521 0 0 -120.527 PRESSURE: 1807700 -11537.6 406.162 -9.20792 406.162 -11758.4 -143.077 1.41492 -138.11 -13665.3 GPRESSURE: 1807700 688.865 107.783 -22.9083 222.33 529.741 -80.7715 106.454 47.8149 -1511.52 PRESSAVG: 1807700 768.827 78.483 12.0314 78.483 644.468 -34.0289 19.9981 -23.8309 -1386.75 GPRESSAVG: 1807700 768.485 66.5493 7.96619 90.536 642.803 -29.6332 20.0459 -14.4906 -1386.83 ENERGY: 1807700 6438.7973 12196.0135 5038.1109 260.6786 -113518.8703 1300.2956 1.7417 0.0000 35409.4124 -52873.8204 310.2352 -88283.2328 -52687.4278 310.0969 -12320.4052 -97.6395 456902.2229 8.8476 8.1508 SMD 1807800 -16.7754 -4.21505 -12.8948 0 -0 67.6794 PRESSURE: 1807800 -11778.2 162.068 531.498 162.068 -11815.7 -608.904 540.653 -603.25 -13976.5 GPRESSURE: 1807800 636.98 92.5521 235.738 -13.9979 447.089 -337.037 230.384 -358.605 -1664.37 PRESSAVG: 1807800 706.631 109.439 147.214 109.439 635.895 -63.2892 157.605 -55.2422 -1375.53 GPRESSAVG: 1807800 700.94 124.999 157.776 97.9639 638.782 -63.3421 161.464 -63.5551 -1375.1 ENERGY: 1807800 6463.4712 12285.5220 5045.1254 254.0857 -113412.3125 1110.2739 2.0768 0.0000 35314.1709 -52937.5867 309.4008 -88251.7576 -52752.6299 310.2031 -12523.4630 -193.4350 456112.4390 -11.0007 -11.7912 SMD 1807900 -16.3104 -4.46004 -12.536 0 0 -57.3237 PRESSURE: 1807900 -11501 71.779 -93.7766 71.779 -11298.8 -200.465 -84.4802 -204.929 -13493.8 GPRESSURE: 1807900 976.608 23.0233 -237.468 174.934 1041.97 -132.107 -203.961 -88.5005 -1111.23 PRESSAVG: 1807900 726.142 168.649 140.01 168.649 651.738 -101.517 149.584 -100.194 -1390.43 GPRESSAVG: 1807900 727.77 165.568 124.948 164.39 650.379 -107.753 150.435 -97.2913 -1389.4 ENERGY: 1807900 6566.8005 12124.6813 5049.8718 235.0029 -113231.9448 1327.8922 1.8019 0.0000 34951.4127 -52974.4815 306.2225 -87925.8941 -52789.3202 309.7616 -12097.8764 302.4524 456592.3569 -4.1822 -3.7494 SMD 1808000 -16.4914 -4.04719 -12.4903 0 0 -73.5554 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1808000 -11648.9 580.899 510.091 580.899 -11668.2 -380.2 526.867 -377.486 -14398.4 GPRESSURE: 1808000 387.749 261.595 256.738 353.153 236.365 -85.0863 249.399 -179.286 -2130.56 PRESSAVG: 1808000 633.834 171.685 114.1 171.685 792.006 -74.9159 127.815 -76.9274 -1477.8 GPRESSAVG: 1808000 629.252 167.806 117.331 181.29 792.47 -74.0855 128.844 -78.6278 -1478.71 TIMING: 1808000 CPU: 12581.1, 0.0229097/step Wall: 12581.1, 0.0229097/step, 34.6891 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1808000 6549.4492 12253.4435 5029.5332 245.7939 -113334.3985 1050.6978 1.5613 0.0000 35214.2405 -52989.6791 308.5253 -88203.9197 -52807.7327 308.8407 -12571.8452 -502.1475 457064.2702 -17.3202 -18.9976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1808000 WRITING COORDINATES TO DCD FILE AT STEP 1808000 WRITING COORDINATES TO RESTART FILE AT STEP 1808000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1808000 FINISHED WRITING RESTART VELOCITIES SMD 1808100 -16.6011 -3.9424 -12.3753 0 0 -113.836 PRESSURE: 1808100 -11476.8 -112.101 315.074 -112.101 -10863.6 -322.413 331.017 -324.958 -13777.2 GPRESSURE: 1808100 982.8 -206.205 179.211 -83.7106 1104.72 -106.752 122.443 -156.394 -1445.88 PRESSAVG: 1808100 544.197 38.3991 182.054 38.3991 806.1 -39.3882 198.52 -40.4035 -1453.99 GPRESSAVG: 1808100 557.754 51.7694 184.463 43.8654 802.706 -46.9535 198.492 -42.2601 -1455.72 ENERGY: 1808100 6457.5355 12162.4203 5023.2774 244.8973 -113598.0656 1512.2397 1.1535 0.0000 35334.3921 -52862.1499 309.5780 -88196.5420 -52671.9741 309.5218 -12039.1900 213.8804 456294.3890 -34.5656 -31.7517 SMD 1808200 -16.7627 -4.35767 -13.0203 0 -0 109.883 PRESSURE: 1808200 -11908.5 -116.074 301.043 -116.074 -11323.8 -300.11 309.607 -302.511 -13553.8 GPRESSURE: 1808200 423.996 -90.5829 325.293 -63.3142 728.373 -202.89 224.99 -241.879 -1555.14 PRESSAVG: 1808200 633.645 62.0194 161.442 62.0194 786.994 -111.77 172.878 -114.465 -1449.75 GPRESSAVG: 1808200 630.401 56.3214 163.57 56.6762 786.275 -103.902 172.961 -114.512 -1450.55 ENERGY: 1808200 6465.5930 12241.8892 4988.0323 231.5474 -113365.3408 1282.8827 0.5027 0.0000 35253.8842 -52901.0095 308.8726 -88154.8937 -52715.7238 309.8160 -12262.0345 -134.2558 456556.0534 -9.7041 -11.2898 SMD 1808300 -16.657 -4.40333 -12.8644 0 -0 55.3607 PRESSURE: 1808300 -11861.5 -232.299 166.786 -232.299 -11283.1 -13.8657 173.464 -10.8193 -13427 GPRESSURE: 1808300 500.768 -281.574 137.904 -94.2485 626.076 -21.9692 65.0996 -35.7315 -1648.99 PRESSAVG: 1808300 620.223 -14.483 146.442 -14.483 826.028 -79.9304 153.786 -81.9223 -1339.94 GPRESSAVG: 1808300 613.56 -7.2803 140.52 -19.4426 832.11 -83.1715 158.893 -90.3373 -1338.77 ENERGY: 1808300 6477.0845 12139.3593 4992.8964 232.8279 -113202.7895 1161.8701 1.1006 0.0000 35328.9639 -52868.6869 309.5304 -88197.6508 -52682.5837 309.6062 -12190.5139 -174.0476 456384.1223 35.4355 35.6332 SMD 1808400 -16.6232 -4.05504 -12.4453 0 0 -90.5628 PRESSURE: 1808400 -11805.9 -364.268 75.5087 -364.268 -10858.5 -253.235 86.1725 -244.405 -13547.4 GPRESSURE: 1808400 729.589 -293.911 -32.8705 -60.8132 1158.43 -47.6035 -45.433 -38.49 -1401.09 PRESSAVG: 1808400 460.744 101.129 -1.40491 101.129 900.576 -66.7724 5.6926 -59.978 -1319.09 GPRESSAVG: 1808400 466.695 109.731 -1.98281 101.081 903.475 -57.3671 2.86461 -48.5978 -1314.81 ENERGY: 1808400 6470.2693 12240.6163 5002.4848 253.1483 -113469.2663 1338.3804 1.4644 0.0000 35216.2947 -52946.6080 308.5433 -88162.9027 -52754.7462 309.6397 -12070.6083 162.3085 456643.0897 14.0779 18.4539 SMD 1808500 -16.7442 -3.71436 -12.798 0 -0 31.6298 PRESSURE: 1808500 -12297 74.7734 355.114 74.7734 -11658.2 -324.459 355.581 -314.992 -13650.1 GPRESSURE: 1808500 253.422 0.770775 153.729 30.3712 506.833 -171.064 151.252 -91.8099 -1456.5 PRESSAVG: 1808500 555.693 39.4647 151.701 39.4647 759.743 -30.5373 156.495 -19.2672 -1279.06 GPRESSAVG: 1808500 554.448 12.5812 161.999 57.01 762.129 -45.4163 152.393 -26.8739 -1281.87 ENERGY: 1808500 6391.4263 12128.6814 4968.6360 260.2647 -113211.9934 1084.6858 1.7453 0.0000 35398.9993 -52977.5546 310.1440 -88376.5539 -52781.2795 309.7744 -12535.0728 -232.0804 455959.0479 12.1244 11.5679 SMD 1808600 -16.7982 -3.81864 -12.4799 0 0 -79.2443 PRESSURE: 1808600 -11942.9 -140.239 190.143 -140.239 -11620.2 -414.212 188.946 -408.697 -13328.5 GPRESSURE: 1808600 664.602 -232.565 37.114 -145.759 694.086 -280.911 212.836 -209.493 -1320.3 PRESSAVG: 1808600 648.566 60.3527 104.45 60.3527 763.099 -75.3723 104.072 -67.8062 -1439.11 GPRESSAVG: 1808600 650.329 69.8087 101.694 49.5424 756.171 -69.68 105.605 -64.7075 -1443.34 ENERGY: 1808600 6416.7495 12176.4034 4995.4490 250.7089 -113404.3449 1191.2567 1.1015 0.0000 35399.7107 -52972.9652 310.1502 -88372.6758 -52791.2524 309.2285 -12297.2066 12.7961 454604.0029 -9.1492 -12.2808 SMD 1808700 -16.9206 -3.55217 -12.6558 0 0 -18.4764 PRESSURE: 1808700 -11776.4 88.8709 302.08 88.8709 -11584.1 -216.477 293.671 -206.392 -12872.3 GPRESSURE: 1808700 964.254 39.5821 236.034 217.586 899.397 -45.9257 164.074 -45.3814 -613.627 PRESSAVG: 1808700 605.739 56.393 37.7532 56.393 799.211 -130.655 34.8781 -124.784 -1391.97 GPRESSAVG: 1808700 602.133 56.7718 29.1143 51.4967 802.665 -128.595 39.0299 -120.94 -1387.94 ENERGY: 1808700 6415.2277 12177.5068 5054.2487 247.2358 -113248.9440 1098.6555 1.6191 0.0000 35223.9138 -53030.5366 308.6100 -88254.4505 -52847.3154 309.5206 -12077.6176 416.6746 453366.8512 4.3280 5.6182 SMD 1808800 -16.8204 -3.77886 -12.7404 0 -0 10.5449 PRESSURE: 1808800 -11868.3 -13.4663 219.913 -13.4663 -11930.4 137.093 212.477 141.624 -13699.7 GPRESSURE: 1808800 583.35 101.364 395.211 105.739 255.799 -1.96919 223.468 -28.7093 -1689.98 PRESSAVG: 1808800 534.872 96.4515 151.097 96.4515 765.274 -174.96 141.88 -166.659 -1232.77 GPRESSAVG: 1808800 532.776 94.2265 154.92 89.4842 758.692 -167.346 141.269 -184.765 -1228.19 ENERGY: 1808800 6414.7607 12273.9382 5005.6245 255.5944 -113241.1855 999.3939 2.1489 0.0000 35301.6856 -52988.0394 309.2914 -88289.7250 -52799.2406 309.0822 -12499.4813 -283.6096 454500.9026 22.4581 21.0910 SMD 1808900 -17.2109 -3.50325 -12.9155 0 -0 71.0482 PRESSURE: 1808900 -11309.8 91.5906 -441.556 91.5906 -11126.5 -326.651 -445.047 -315.951 -12840.9 GPRESSURE: 1808900 839.165 276.836 -126.075 -41.8735 978.935 -289.674 -15.3153 -177.425 -1035.06 PRESSAVG: 1808900 612.287 86.1857 132.14 86.1857 673.601 -175.189 129.765 -167.097 -1258.59 GPRESSAVG: 1808900 622.379 83.8097 132.785 103.98 674.611 -181.89 125.033 -155.45 -1270.82 ENERGY: 1808900 6379.3027 12224.6524 5011.2411 259.8348 -113227.2476 1118.2229 1.9648 0.0000 35190.2703 -53041.7587 308.3153 -88232.0289 -52852.0370 309.2868 -11759.0708 261.0134 454688.3107 9.0978 8.7245 SMD 1809000 -17.218 -3.36378 -13.1913 0 -0 166.505 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1809000 -11233.4 -62.3362 48.0702 -62.3362 -11746.9 -448.689 45.8365 -438.351 -13776.7 GPRESSURE: 1809000 642.677 -86.3272 154.393 -94.8398 756.909 -325.318 13.5306 -72.6581 -1480.85 PRESSAVG: 1809000 669.723 24.0042 89.905 24.0042 651.801 -141.266 86.5529 -133.441 -1329.7 GPRESSAVG: 1809000 659.9 21.2888 81.9422 24.4995 663.064 -142.359 85.3908 -121.873 -1316.86 TIMING: 1809000 CPU: 12604, 0.0229408/step Wall: 12604, 0.0229408/step, 34.7299 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1809000 6446.3324 12282.2890 4969.7594 255.6476 -113354.6312 1084.2362 1.2592 0.0000 35208.2687 -53106.8388 308.4730 -88315.1075 -52913.4138 308.7548 -12252.3283 -27.0875 454616.5458 -2.7255 2.0361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1809000 WRITING COORDINATES TO DCD FILE AT STEP 1809000 WRITING COORDINATES TO RESTART FILE AT STEP 1809000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1809000 FINISHED WRITING RESTART VELOCITIES SMD 1809100 -17.3561 -2.94172 -12.8609 0 -0 51.3907 PRESSURE: 1809100 -11778.7 223.815 346.12 223.815 -11812.3 -530.174 347.974 -525.776 -13147.1 GPRESSURE: 1809100 419.12 75.4731 98.1714 -32.3435 402.51 -134.814 69.127 -250.856 -1044.23 PRESSAVG: 1809100 521.822 84.9485 31.323 84.9485 668.173 -206.906 28.3584 -200.804 -1328.95 GPRESSAVG: 1809100 534.659 89.6518 33.3206 73.1341 665.088 -202.343 35.1593 -212.253 -1334.17 ENERGY: 1809100 6477.4876 12129.6920 4983.5944 231.1447 -113411.0849 1219.3943 1.8262 0.0000 35256.8363 -53111.1095 308.8985 -88367.9458 -52922.0385 309.0666 -12246.0265 -74.1995 455147.7258 -46.3178 -44.8085 SMD 1809200 -17.53 -2.95356 -12.6862 0 0 -9.64109 PRESSURE: 1809200 -11425.6 65.7918 146.445 65.7918 -11262.7 -360.294 154.869 -353.748 -12833.9 GPRESSURE: 1809200 1046.99 -132.519 -92.6925 28.8868 785.791 -208.255 -168.586 -46.0918 -593.664 PRESSAVG: 1809200 590.56 -16.455 63.5376 -16.455 611.007 -173.818 71.7199 -166.492 -1137.94 GPRESSAVG: 1809200 594.26 -15.2324 75.8677 -10.3036 603.075 -170.565 58.2861 -151.203 -1143.61 ENERGY: 1809200 6457.8233 12227.6114 5000.7272 255.4969 -113497.0041 1241.3624 1.7676 0.0000 35273.2410 -53038.9742 309.0422 -88312.2152 -52854.2192 309.3656 -11840.7421 413.0377 454424.2884 21.2104 17.9093 SMD 1809300 -17.5721 -3.51793 -12.7777 0 -0 21.769 PRESSURE: 1809300 -11954.4 115.781 132.077 115.781 -11969.5 133.596 136.256 144.354 -13497.1 GPRESSURE: 1809300 533.904 185.644 40.48 -36.7949 479.819 233.128 -26.0876 314.823 -1250.09 PRESSAVG: 1809300 747.461 22.8968 -48.6729 22.8968 583.938 -124.511 -45.2863 -115.611 -1312.63 GPRESSAVG: 1809300 741.485 25.7935 -46.2043 26.1907 586.147 -133.384 -34.5418 -125.862 -1314 ENERGY: 1809300 6364.9823 12411.3759 4970.5808 231.2622 -113513.5573 1149.9639 2.6131 0.0000 35277.2121 -53105.5671 309.0770 -88382.7791 -52912.9781 310.0185 -12473.6780 -78.7892 453916.8505 6.2547 4.5432 SMD 1809400 -17.5961 -4.11 -12.7972 0 -0 28.1975 PRESSURE: 1809400 -11307.2 -92.0705 79.5001 -92.0705 -11745.4 -390.073 79.8376 -379.889 -13028 GPRESSURE: 1809400 1069.74 -231.413 33.7269 -102.93 567.475 -111.139 -33.8152 -247.294 -1110.71 PRESSAVG: 1809400 734.261 3.64375 114.259 3.64375 736.898 -158.536 116.939 -147.879 -1342.33 GPRESSAVG: 1809400 724.868 -5.45755 102.435 -5.31692 738.287 -151.051 113.283 -150.739 -1332.59 ENERGY: 1809400 6463.7685 12107.6308 5018.0515 261.2292 -113472.4954 1123.2886 2.8016 0.0000 35407.3023 -53088.4229 310.2168 -88495.7251 -52899.3073 309.5138 -12026.8769 175.5027 453267.7673 42.9445 43.5217 SMD 1809500 -17.2268 -4.36453 -12.8507 0 -0 46.43 PRESSURE: 1809500 -11612.3 -22.7238 360.42 -22.7238 -10983.6 -178.226 356.592 -173.474 -13574 GPRESSURE: 1809500 624.853 -72.5302 318.242 73.3138 957.162 -87.3177 252.389 -8.09286 -1410.06 PRESSAVG: 1809500 624.938 -100.028 119.603 -100.028 664.916 -210.157 114.963 -201.963 -1198.38 GPRESSAVG: 1809500 628.619 -96.1247 119.972 -96.4028 660.157 -215.625 125.383 -192.721 -1198.93 ENERGY: 1809500 6433.8783 12201.2849 4982.9387 243.4301 -113539.6238 1112.9146 3.0273 0.0000 35493.1403 -53069.0097 310.9688 -88562.1499 -52886.1151 310.1962 -12056.6480 57.3170 452678.3101 30.4903 29.9490 SMD 1809600 -16.6623 -4.4326 -13.2799 0 -0 195.192 PRESSURE: 1809600 -11713.9 250.054 1.57772 250.054 -11337.5 -182.184 -2.21243 -183.55 -13774.5 GPRESSURE: 1809600 740.037 284.637 -2.73063 260.999 841.331 -190.285 -131.438 -87.8307 -1252.79 PRESSAVG: 1809600 627.997 32.8843 56.4203 32.8843 707.046 -252.017 51.6 -248.483 -1305.75 GPRESSAVG: 1809600 631.099 33.9812 63.9316 27.0096 717.227 -249.748 38.4573 -248.319 -1304.48 ENERGY: 1809600 6443.1306 12238.2108 5081.2965 249.0344 -113479.4201 1092.6312 1.7614 0.0000 35330.0763 -53043.2790 309.5402 -88373.3553 -52863.1800 310.6544 -12275.3220 109.5252 453231.2043 9.7638 14.6163 SMD 1809700 -16.6896 -3.96351 -12.9659 0 -0 85.782 PRESSURE: 1809700 -12003.8 25.0187 66.571 25.0187 -12590.8 -195.812 67.2628 -198.995 -14090.7 GPRESSURE: 1809700 182.322 -229.452 34.2899 -81.4761 -58.2573 -248.161 84.6586 -286.53 -1807.75 PRESSAVG: 1809700 636.341 32.6026 117.901 32.6026 688.798 -124.383 115.267 -125.974 -1258.29 GPRESSAVG: 1809700 625.809 29.1583 112.556 46.6335 685.608 -121.896 120.956 -144.341 -1259.3 ENERGY: 1809700 6374.0724 12199.7513 5058.6636 256.8877 -113196.0371 906.6126 0.9713 0.0000 35452.1808 -52946.8975 310.6100 -88399.0782 -52757.3462 309.9450 -12895.0701 -561.2273 454057.6218 22.2827 17.3716 SMD 1809800 -17.2278 -3.94958 -13.1548 0 -0 151.046 PRESSURE: 1809800 -11675.3 339.661 301.145 339.661 -11417.9 108.829 298.54 109.718 -13665.4 GPRESSURE: 1809800 502.9 151.492 219.048 19.8393 564.75 -120.022 177.155 -114.159 -1002.09 PRESSAVG: 1809800 675.386 139.592 39.3274 139.592 701.209 -122.633 36.8306 -124.369 -1313.74 GPRESSAVG: 1809800 673.367 142.772 50.3919 125.443 701.496 -119.726 35.0356 -123.374 -1313.95 ENERGY: 1809800 6438.9563 12343.5929 5045.9761 261.2401 -113305.2160 1030.3968 0.5889 0.0000 35223.5935 -52960.8714 308.6072 -88184.4649 -52777.2503 311.2995 -12252.8551 21.8528 453435.1850 20.9505 20.3038 SMD 1809900 -17.7336 -3.82676 -13.1726 0 -0 156.872 PRESSURE: 1809900 -11252.6 212.838 -62.4678 212.838 -11449 -162.889 -62.6684 -166.862 -13644.5 GPRESSURE: 1809900 1149.84 -12.2489 -23.6719 57.8891 838.369 -189.989 -129.831 -116.995 -924.677 PRESSAVG: 1809900 588.273 94.9174 77.0873 94.9174 617.893 -109.194 75.7545 -111.689 -1204.67 GPRESSAVG: 1809900 601.02 103.222 70.7916 91.5564 608.147 -113.711 86.2309 -110.666 -1208.38 ENERGY: 1809900 6454.2901 12255.5318 4998.4332 244.8537 -113682.2167 1364.2001 0.1903 0.0000 35287.0083 -53077.7091 309.1628 -88364.7175 -52895.5212 310.4309 -12115.3871 354.5109 451968.4932 0.4978 0.2622 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1810000 -17.5327 -3.81793 -12.6623 0 0 -20.7562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1810000 -11275.4 198.264 189.655 198.264 -11538.3 7.45438 195.763 -3.37256 -12923.7 GPRESSURE: 1810000 739.658 263.74 39.1911 121.627 576.598 19.506 -30.4323 -38.9864 -720.018 PRESSAVG: 1810000 649.576 124.874 102.006 124.874 587.893 -124.099 104.758 -131.395 -1294.39 GPRESSAVG: 1810000 640.079 124.79 99.533 135.127 589.487 -130.327 84.7594 -125.682 -1301.12 TIMING: 1810000 CPU: 12627, 0.0229501/step Wall: 12627, 0.0229501/step, 34.7376 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810000 6276.3070 12378.3533 5083.8138 254.1976 -113436.8048 1204.7283 0.5039 0.0000 35257.2228 -52981.6782 308.9019 -88238.9011 -52803.8287 310.2738 -11912.4921 198.7457 453568.0128 -18.9733 -23.8524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1810000 WRITING COORDINATES TO DCD FILE AT STEP 1810000 WRITING COORDINATES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART VELOCITIES SMD 1810100 -17.6955 -3.81985 -12.6202 0 0 -35.7021 PRESSURE: 1810100 -10959.9 216.418 165.164 216.418 -10637.3 147.581 164.152 134.244 -13551.6 GPRESSURE: 1810100 1343.89 -23.045 12.9266 182.878 1293.34 24.8507 -26.4595 -183.826 -1198.25 PRESSAVG: 1810100 689.734 87.1657 93.0217 87.1657 561.891 -66.8631 98.1756 -78.371 -1286.26 GPRESSAVG: 1810100 688.54 84.7709 94.9277 89.1131 568.024 -61.2529 103.043 -85.9006 -1282.81 ENERGY: 1810100 6335.8197 12232.6397 4957.1693 252.6587 -113628.4495 1483.9558 0.3700 0.0000 35300.8730 -53064.9634 309.2843 -88365.8364 -52879.6953 309.0027 -11716.2629 479.6611 454062.5684 -11.5462 -8.7497 SMD 1810200 -17.8046 -3.66048 -12.8905 0 -0 57.831 PRESSURE: 1810200 -12290.1 181.946 404.809 181.946 -11904 27.2958 410.143 18.0291 -14457.1 GPRESSURE: 1810200 63.846 223.016 124.312 135.222 200.464 -49.9763 29.4808 -6.17959 -2095.58 PRESSAVG: 1810200 649.832 -69.7429 71.515 -69.7429 720.499 -59.5535 73.023 -71.3171 -1399.55 GPRESSAVG: 1810200 655.089 -72.4233 73.7342 -72.4967 717.654 -67.2913 70.3273 -58.4989 -1394.72 ENERGY: 1810200 6418.2732 12201.9174 5042.7201 264.7525 -113001.1153 765.3585 0.5884 0.0000 35321.4118 -52986.0934 309.4642 -88307.5052 -52801.9222 309.7773 -12883.7130 -610.4230 454555.3826 -9.7410 -7.3262 SMD 1810300 -17.0928 -3.71688 -12.7605 0 -0 12.3232 PRESSURE: 1810300 -11657.1 -102.661 197.109 -102.661 -11963.1 -152.183 200.984 -179.711 -13911.6 GPRESSURE: 1810300 651.955 40.0266 -189.956 219.085 242.48 -143.005 -30.7316 60.6072 -1556.96 PRESSAVG: 1810300 677.522 90.0929 25.9441 90.0929 745.139 -40.6972 31.2913 -62.2186 -1397.48 GPRESSAVG: 1810300 678.477 87.6041 19.3197 90.0661 744.457 -29.7218 41.205 -66.1383 -1405.9 ENERGY: 1810300 6379.0009 12127.9314 5016.8012 267.0204 -113288.7052 1117.8854 2.8571 0.0000 35368.5939 -53008.6149 309.8776 -88377.2088 -52822.5314 308.9311 -12510.6047 -220.8406 453806.7900 8.3951 5.6794 SMD 1810400 -16.56 -4.07989 -13.1647 0 -0 152.414 PRESSURE: 1810400 -11741.5 -162.001 -61.1354 -162.001 -11451.6 266.886 -66.0616 239.161 -14141.6 GPRESSURE: 1810400 523.476 -98.221 32.6983 -308.373 531.302 439.449 -59.0955 393.396 -1822.78 PRESSAVG: 1810400 674.385 88.3623 6.07433 88.3623 570.684 3.98811 5.85997 -23.3209 -1289.64 GPRESSAVG: 1810400 668.411 91.4279 7.46282 76.8108 567.107 -5.78446 -0.085914 -26.1093 -1288.9 ENERGY: 1810400 6407.0360 12295.4931 5029.1556 253.1460 -113311.7525 1109.3704 2.4632 0.0000 35273.7429 -52941.3453 309.0466 -88215.0882 -52757.3733 309.5994 -12444.9023 -255.9994 454183.6322 -14.8564 -17.7932 SMD 1810500 -16.4087 -4.24317 -12.478 0 0 -86.5098 PRESSURE: 1810500 -11782.8 -23.6829 -259.253 -23.6829 -11474.4 12.3423 -257.134 -10.6133 -14185.5 GPRESSURE: 1810500 231.283 6.6661 -148.568 -120.833 177.015 50.9643 -154.622 -64.5316 -1895.35 PRESSAVG: 1810500 652.997 34.3767 7.97062 34.3767 680.813 -1.37226 5.9543 -27.5989 -1281.05 GPRESSAVG: 1810500 662.509 25.7419 4.1548 47.5966 677.961 7.30208 18.7323 -34.9483 -1275.91 ENERGY: 1810500 6463.5891 12221.0958 5047.1127 227.0712 -113186.0668 942.7843 1.2563 0.0000 35283.5614 -52999.5961 309.1326 -88283.1575 -52818.3821 309.7113 -12480.8928 -495.6847 456343.6756 17.5872 21.5197 SMD 1810600 -17.0997 -4.38011 -12.4098 0 0 -110.537 PRESSURE: 1810600 -11592.3 429.802 0.109644 429.802 -11280.4 305.83 9.1751 283.037 -12943.7 GPRESSURE: 1810600 895.509 374.711 -71.4307 201.928 675.426 122.048 200.901 42.5313 -917.42 PRESSAVG: 1810600 764.085 143.673 -11.2808 143.673 608.431 -36.2524 -6.10241 -59.1921 -1428.87 GPRESSAVG: 1810600 762.772 146.645 -7.11325 134.645 605.615 -41.9362 -10.7069 -59.0114 -1429.46 ENERGY: 1810600 6447.0555 12233.4213 4983.3430 251.4481 -113360.5751 1175.3158 1.7768 0.0000 35361.1418 -52907.0727 309.8123 -88268.2145 -52721.2838 310.1505 -11938.8026 217.8385 454941.1477 -18.7833 -20.3588 SMD 1810700 -17.6907 -4.34465 -12.4381 0 0 -101.058 PRESSURE: 1810700 -12062.5 16.2798 -89.6017 16.2798 -11409.6 -4.58317 -73.9892 -19.2292 -13117.4 GPRESSURE: 1810700 91.6438 12.305 3.20243 4.13211 376.891 95.7408 45.2446 -12.8654 -1398.82 PRESSAVG: 1810700 632.444 125.301 -16.3717 125.301 638.075 -52.3351 -3.55993 -74.1649 -1283.81 GPRESSAVG: 1810700 634.804 125.217 -18.896 132.028 647.755 -47.5485 -3.81325 -77.3698 -1284.25 ENERGY: 1810700 6408.5799 12379.7262 4971.7628 266.7740 -112729.3440 880.6866 1.6084 0.0000 34891.3600 -52928.8460 305.6964 -87820.2061 -52746.5952 309.5441 -12196.4988 -310.0963 456749.8880 -4.4299 -0.5645 SMD 1810800 -17.8246 -3.99938 -13.2935 0 -0 195.765 PRESSURE: 1810800 -11755.8 46.3268 256.982 46.3268 -11364.6 -369.136 257.534 -381.693 -13254 GPRESSURE: 1810800 676.115 -22.6079 166.1 55.7048 762.315 -159.047 116.262 -255.379 -1365.15 PRESSAVG: 1810800 646.065 82.1497 44.9786 82.1497 628.364 -32.7061 53.0852 -47.6615 -1366.57 GPRESSAVG: 1810800 645.621 76.862 52.0896 93.1946 626.054 -29.1318 44.4969 -29.4796 -1362.15 ENERGY: 1810800 6450.5499 12269.1564 4952.6328 240.0596 -113451.4879 1364.3382 1.3318 0.0000 35213.4358 -52959.9833 308.5182 -88173.4190 -52775.5104 309.2578 -12124.7952 24.4279 455747.7367 -30.7140 -30.1580 SMD 1810900 -17.8199 -3.82183 -12.6233 0 0 -37.404 PRESSURE: 1810900 -11814.2 93.8455 137.962 93.8455 -11870 -298.93 144.222 -319.846 -13228.5 GPRESSURE: 1810900 760.372 158.208 157.354 227.19 558.945 -197.127 219.302 -175.96 -1310.47 PRESSAVG: 1810900 641.011 125.068 119.369 125.068 774.288 -42.8339 122.551 -59.0268 -1353.49 GPRESSAVG: 1810900 639.011 135.687 108.46 111.671 782.158 -45.8007 126.47 -62.6122 -1359.72 ENERGY: 1810900 6365.9124 12301.7185 4970.0468 214.8603 -113364.7517 1140.5625 1.3752 0.0000 35375.0222 -52995.2537 309.9339 -88370.2760 -52805.2198 309.4899 -12304.2315 2.9477 455362.3635 20.6021 20.4833 SMD 1811000 -17.423 -3.71743 -12.4039 0 0 -113.989 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1811000 -11179 -459.848 -109.133 -459.848 -11175.3 163.933 -100.576 139.662 -13218.2 GPRESSURE: 1811000 1152.8 -265.409 -18.6008 -83.7081 691.625 128.497 -22.3544 249.624 -1038.42 PRESSAVG: 1811000 703.398 -64.05 91.3523 -64.05 554.512 -55.2735 99.431 -80.1341 -1260.84 GPRESSAVG: 1811000 702.866 -70.2104 97.9374 -62.7018 548.685 -57.8794 96.8686 -90.4195 -1259.7 TIMING: 1811000 CPU: 12650, 0.0230358/step Wall: 12650, 0.0230358/step, 34.8608 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1811000 6372.3843 12331.4057 4965.6017 241.3198 -113420.5095 1300.5609 1.1960 0.0000 35188.6937 -53019.3475 308.3014 -88208.0412 -52831.6908 309.8728 -11857.4910 268.6670 454988.9886 -0.9771 -2.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1811000 WRITING COORDINATES TO DCD FILE AT STEP 1811000 WRITING COORDINATES TO RESTART FILE AT STEP 1811000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1811000 FINISHED WRITING RESTART VELOCITIES SMD 1811100 -17.0765 -3.67329 -12.9112 0 -0 61.9186 PRESSURE: 1811100 -11376.8 -232.712 -257.185 -232.712 -11647.3 -46.0138 -254.43 -69.2246 -13782.1 GPRESSURE: 1811100 982.441 -123.509 -33.5485 -144.903 691.74 -8.67647 -170.158 -99.4685 -1273.72 PRESSAVG: 1811100 756.462 -0.926066 -79.3755 -0.926066 455.7 -23.838 -75.1164 -49.9946 -1269.73 GPRESSAVG: 1811100 748.74 -1.81035 -69.1185 -3.07454 459.85 -27.056 -72.9518 -46.6841 -1271.92 ENERGY: 1811100 6392.8356 12133.0834 5039.1312 232.9291 -113565.1912 1354.8316 1.4055 0.0000 35410.1976 -53000.7773 310.2421 -88410.9749 -52802.9070 309.2899 -12268.7232 133.4868 455539.7932 -19.1900 -21.1085 SMD 1811200 -17.2624 -3.75644 -13.1526 0 -0 145.403 PRESSURE: 1811200 -12066.1 -189.728 394.501 -189.728 -11705.8 -317.03 397.202 -328.218 -13774.8 GPRESSURE: 1811200 297.319 -300.235 249.914 -75.3601 438.481 -221.148 510.619 -203.889 -1810.56 PRESSAVG: 1811200 808.008 -120.836 -10.9309 -120.836 577.907 -23.2384 -8.98157 -36.5447 -1352.85 GPRESSAVG: 1811200 801.448 -116.166 -19.1692 -116.792 575.074 -19.9251 -7.14543 -29.0956 -1355.65 ENERGY: 1811200 6420.0848 12307.9929 5034.9917 249.8721 -113276.8056 1172.9250 0.6898 0.0000 35152.4694 -52937.7799 307.9841 -88090.2493 -52749.8940 309.4730 -12515.5686 -358.2537 457241.0381 11.0227 6.9566 LDB: ============= START OF LOAD BALANCING ============== 12662.2 LDB: ============== END OF LOAD BALANCING =============== 12662.2 SMD 1811300 -17.0502 -3.55378 -12.4376 0 0 -103.312 PRESSURE: 1811300 -12194.9 -40.2991 -20.6145 -40.2991 -11909 -367.451 -14.3927 -385.477 -13322.6 GPRESSURE: 1811300 223.714 9.50211 1.37209 139.359 257.226 -148.702 -45.2986 -154.054 -1270.69 PRESSAVG: 1811300 565.668 -85.1366 21.1511 -85.1366 682.638 -35.8562 24.6406 -50.0667 -1202.33 GPRESSAVG: 1811300 579.311 -86.5827 22.6154 -89.8864 676.792 -37.1861 15.4201 -52.3831 -1208.51 ENERGY: 1811300 6500.9861 12331.4940 5062.9764 254.6743 -113440.3409 1148.6399 1.2833 0.0000 35231.8161 -52908.4708 308.6793 -88140.2868 -52727.6757 309.8896 -12475.4554 -263.2511 456510.9639 15.3251 15.8663 LDB: ============= START OF LOAD BALANCING ============== 12664.6 LDB: TIME 12664.6 LOAD: AVG 1.50238 MAX 1.55028 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2197 LDB: TIME 12664.6 LOAD: AVG 1.50238 MAX 1.55028 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2197 LDB: ============== END OF LOAD BALANCING =============== 12664.6 SMD 1811400 -17.1175 -3.33955 -12.4436 0 0 -101.572 PRESSURE: 1811400 -11778.1 70.9582 139.872 70.9582 -11203.5 -269.303 148.121 -290.614 -13390.4 GPRESSURE: 1811400 455.28 -101.227 -145.101 78.106 1078.33 -144.894 -88.8586 -152.038 -1198.03 PRESSAVG: 1811400 525.072 -103.968 -45.2836 -103.968 668.437 -8.01363 -36.5414 -28.4813 -1212.85 GPRESSAVG: 1811400 528.324 -96.2838 -57.4489 -94.8228 677.364 -7.74304 -23.7676 -27.2659 -1202.41 ENERGY: 1811400 6388.7333 12249.2362 4996.1277 237.4031 -113338.0706 1253.5872 0.8704 0.0000 35307.8087 -52904.3038 309.3451 -88212.1126 -52719.0469 310.1507 -12123.9966 111.8591 455978.1523 -6.4484 1.0920 SMD 1811500 -16.8232 -3.64452 -12.2401 0 0 -172.623 PRESSURE: 1811500 -12047.8 -58.1251 -214.346 -58.1251 -12023.8 -324.836 -210.044 -341.965 -13474.2 GPRESSURE: 1811500 58.8628 -292.614 -256.809 -98.6749 250.419 -37.2681 -435.986 -49.8784 -1719.05 PRESSAVG: 1811500 710.254 -89.9472 23.9405 -89.9472 616.471 -34.7603 29.6932 -57.676 -1268.47 GPRESSAVG: 1811500 703.855 -96.7548 41.645 -95.1627 609.355 -34.1593 14.528 -59.2675 -1274.43 ENERGY: 1811500 6425.8657 12262.6559 5038.2307 240.3183 -113101.4139 850.0464 0.9865 0.0000 35342.0642 -52941.2461 309.6452 -88283.3104 -52752.9906 309.9594 -12515.2688 -469.9229 456924.5496 19.4182 12.9270 SMD 1811600 -16.7152 -4.58318 -12.5442 0 0 -67.3107 PRESSURE: 1811600 -11612 234.764 -80.7603 234.764 -11165.3 -275.659 -73.6357 -283.279 -13192 GPRESSURE: 1811600 765.992 477.831 -158.287 308.799 913.069 -94.1724 -117.197 -107.609 -1260.62 PRESSAVG: 1811600 662.228 53.2443 -107.018 53.2443 577.638 -145.263 -100.481 -156.741 -1281.59 GPRESSAVG: 1811600 658.38 61.6303 -106.246 53.6436 578.829 -138.566 -93.4716 -165.096 -1273.57 ENERGY: 1811600 6462.2156 12376.7476 5012.6045 238.1863 -113468.4401 1292.0460 1.5925 0.0000 35211.6563 -52873.3913 308.5026 -88085.0476 -52690.4849 310.2406 -11989.7804 139.4795 455982.8327 -13.9085 -12.1204 SMD 1811700 -16.3583 -4.43576 -12.5127 0 0 -78.6106 PRESSURE: 1811700 -11389.7 -41.5089 -198.85 -41.5089 -10967.6 -112.016 -187.471 -118.725 -13308.6 GPRESSURE: 1811700 865.99 12.542 -106.021 -2.23313 979.124 -25.1818 -223.297 -81.7531 -1359.5 PRESSAVG: 1811700 507.768 55.045 22.7631 55.045 626.839 -119.01 32.8044 -123.88 -1105.89 GPRESSAVG: 1811700 515.017 46.2557 23.4987 51.592 622.923 -129.593 34.4805 -117.302 -1102.21 ENERGY: 1811700 6452.0932 12250.5372 5015.1778 247.5970 -113348.1118 1151.2177 3.3679 0.0000 35189.3264 -53038.7946 308.3070 -88228.1210 -52856.6151 309.5162 -11888.6700 161.8717 455568.3607 9.5739 11.9099 SMD 1811800 -17.0444 -3.88219 -12.8909 0 -0 52.4328 PRESSURE: 1811800 -11481.2 -191.279 -111.869 -191.279 -11776.9 144.042 -110.534 129.022 -13412.8 GPRESSURE: 1811800 593.361 -35.8898 -15.8381 -130.247 272.306 108.252 -103.476 1.56961 -1317.44 PRESSAVG: 1811800 703.474 -85.2131 2.0378 -85.2131 559.115 -54.7738 7.16263 -67.609 -1293.43 GPRESSAVG: 1811800 696.222 -81.3233 -8.93216 -72.3896 568.688 -47.3343 6.96308 -59.8726 -1298.99 ENERGY: 1811800 6342.6384 12395.1907 5041.3796 242.5418 -113494.8715 1043.2078 1.4541 0.0000 35437.0090 -52991.4501 310.4770 -88428.4591 -52796.1748 309.8761 -12223.6414 -150.5909 455907.8571 -10.2812 -11.3595 SMD 1811900 -17.5994 -3.66076 -13.0576 0 -0 109.999 PRESSURE: 1811900 -11547.6 -43.6979 20.0476 -43.6979 -11479.6 246.038 19.0859 233.233 -13576.5 GPRESSURE: 1811900 635.714 140.44 84.4792 -38.1122 714.225 33.9387 64.1294 170.689 -1293.78 PRESSAVG: 1811900 724.237 -24.3826 53.722 -24.3826 655.825 -54.9509 52.1602 -67.221 -1275 GPRESSAVG: 1811900 726.765 -32.2553 54.529 -30.5723 659.734 -63.608 49.4169 -67.1515 -1272.15 ENERGY: 1811900 6487.2301 12417.8755 5054.1923 242.3406 -113636.9027 1319.2762 1.1433 0.0000 35206.0650 -52908.7798 308.4536 -88114.8448 -52726.6529 310.2121 -12201.2238 18.7214 456370.0837 35.0199 38.1168 SMD 1812000 -17.6374 -3.80486 -12.6625 0 0 -27.635 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1812000 -11426.1 125.592 136.855 125.592 -11249.5 168.518 133.88 167.39 -13247.3 GPRESSURE: 1812000 836.372 22.4336 274.464 15.96 929.729 128.045 40.687 239.9 -779.941 PRESSAVG: 1812000 694.208 23.4593 -54.4367 23.4593 507.051 1.2227 -54.2365 -3.70515 -1366.31 GPRESSAVG: 1812000 703.476 31.5172 -53.5142 16.7697 499.169 -1.71133 -49.9277 -1.21535 -1368.99 TIMING: 1812000 CPU: 12673, 0.0230171/step Wall: 12673, 0.0230171/step, 34.8262 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1812000 6516.2359 12408.9850 4995.0282 243.8801 -114018.3270 1550.1489 1.5078 0.0000 35363.1664 -52939.3747 309.8301 -88302.5410 -52759.3707 310.5907 -11974.2881 328.7198 456224.9901 -55.0184 -55.4471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1812000 WRITING COORDINATES TO DCD FILE AT STEP 1812000 WRITING COORDINATES TO RESTART FILE AT STEP 1812000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1812000 FINISHED WRITING RESTART VELOCITIES SMD 1812100 -17.2078 -4.12404 -12.987 0 -0 84.7662 PRESSURE: 1812100 -12521.4 102.713 55.6522 102.713 -11896.6 -176.323 55.9195 -166.577 -13530.1 GPRESSURE: 1812100 -137.554 44.1001 25.0026 21.7898 240.112 68.9181 27.8631 -127.53 -1571.03 PRESSAVG: 1812100 729.996 -13.8569 -64.3433 -13.8569 625.024 -29.5511 -64.8081 -24.635 -1227.05 GPRESSAVG: 1812100 725.947 -27.7398 -64.6956 -11.6167 624.15 -8.32993 -62.2567 -36.1815 -1229.5 ENERGY: 1812100 6470.6273 12407.9595 5057.2115 260.3076 -113534.2853 1229.5920 1.5366 0.0000 35185.1761 -52921.8747 308.2706 -88107.0509 -52733.7071 309.4342 -12649.3862 -489.4891 457890.3536 42.6564 40.1998 SMD 1812200 -17.0389 -4.36523 -13.2287 0 -0 168.372 PRESSURE: 1812200 -11471.9 -194.452 -170.23 -194.452 -11499.2 -376.191 -175.311 -373.174 -13147 GPRESSURE: 1812200 843.837 -119.046 -55.6831 -161.652 513.949 -261.182 -140.61 -316.345 -1166.7 PRESSAVG: 1812200 703.135 -90.5399 -61.4204 -90.5399 571.502 -111.667 -65.9686 -104.3 -1271.47 GPRESSAVG: 1812200 697.657 -75.978 -62.762 -87.3568 574.324 -126.976 -55.9788 -98.5454 -1270.81 ENERGY: 1812200 6464.2072 12338.3722 5004.9365 257.8901 -113643.4733 1331.2571 0.8576 0.0000 35245.2918 -53000.6607 308.7973 -88245.9525 -52819.1065 309.9960 -12039.3467 63.6952 456617.3433 1.0551 0.3897 SMD 1812300 -16.9435 -4.40843 -12.7425 0 0 -0.88378 PRESSURE: 1812300 -11652.3 221.155 -430.342 221.155 -10821.3 -641.02 -436.665 -642.498 -12460.1 GPRESSURE: 1812300 586.522 262.179 -195.13 227.144 1140.62 -355.792 -305.175 -561.552 -691.958 PRESSAVG: 1812300 536.183 53.1977 -31.751 53.1977 670.748 -150.528 -37.3713 -150.45 -1266.12 GPRESSAVG: 1812300 536.699 45.7919 -30.3162 54.2437 664.482 -147.746 -55.0909 -146.169 -1266.93 ENERGY: 1812300 6463.7967 12233.1353 4993.9110 237.6113 -113700.5712 1479.6228 0.6294 0.0000 35285.7410 -53006.1237 309.1517 -88291.8647 -52819.8030 310.0929 -11644.5675 345.0624 456034.4235 -19.7284 -21.9161 SMD 1812400 -17.0547 -3.80207 -12.8446 0 -0 34.2378 PRESSURE: 1812400 -12029.8 603.599 44.4856 603.599 -11473.2 -586.924 44.6585 -590.834 -13751.8 GPRESSURE: 1812400 122.968 307.148 212.054 89.3804 337.521 -274.014 111.661 -340.561 -1795.47 PRESSAVG: 1812400 580.089 113.326 51.9639 113.326 736.264 -102.846 47.5086 -101.786 -1151.72 GPRESSAVG: 1812400 585.284 111.447 52.5173 98.5826 743.665 -100.837 49.3986 -104.092 -1151.24 ENERGY: 1812400 6416.6072 12243.5758 5023.0913 252.2898 -113612.8693 1146.1804 0.1468 0.0000 35544.1887 -52986.7893 311.4161 -88530.9780 -52795.2942 309.9926 -12418.2653 -444.9932 457056.2823 54.8792 59.2371 SMD 1812500 -16.8713 -4.5404 -12.7454 0 0 -0.553553 PRESSURE: 1812500 -11842.2 469.139 -255.509 469.139 -10865.2 -122.309 -252.907 -130.403 -12457.6 GPRESSURE: 1812500 404.155 307.838 -282.853 326.031 1169.81 -64.9756 -216.412 -61.4748 -506.748 PRESSAVG: 1812500 412.849 94.0584 -24.6888 94.0584 600.864 -67.6884 -24.7937 -74.968 -953.514 GPRESSAVG: 1812500 412.152 95.8798 -24.6346 110.013 603.352 -62.268 -28.6685 -78.0163 -948.17 ENERGY: 1812500 6308.8281 12231.4164 5058.9355 283.5906 -113637.3549 1399.1951 0.2635 0.0000 35407.9075 -52947.2182 310.2221 -88355.1257 -52752.4306 310.2934 -11721.6774 355.7402 457564.5651 20.0665 22.4447 SMD 1812600 -16.8883 -4.49867 -12.4405 0 0 -106.825 PRESSURE: 1812600 -11781.9 -93.6519 -387.243 -93.6519 -11763 30.8477 -385.376 27.9493 -12905.6 GPRESSURE: 1812600 686.184 -168.718 -299.53 -63.9325 805.582 69.6957 -104.499 -51.6643 -634.711 PRESSAVG: 1812600 457.549 52.6446 -26.7941 52.6446 655.889 21.8575 -26.56 15.0216 -1064.58 GPRESSAVG: 1812600 454.724 48.7823 -23.1909 52.7977 654.162 16.1498 -19.2605 23.0753 -1070.51 ENERGY: 1812600 6392.9341 12249.3280 4914.6586 242.7237 -113727.0258 1502.9557 0.1222 0.0000 35461.3973 -52962.9063 310.6907 -88424.3036 -52770.3937 309.5926 -12150.1619 285.6853 456640.8586 16.2853 12.7907 SMD 1812700 -17.3791 -3.92094 -12.6209 0 0 -44.4946 PRESSURE: 1812700 -12159.3 285.297 -123.556 285.297 -12203.1 148.841 -122.909 143.209 -13667.6 GPRESSURE: 1812700 200.234 26.5952 -60.3083 -52.1005 370.263 207.756 15.0328 222.066 -1255.3 PRESSAVG: 1812700 508.201 2.66252 -10.449 2.66252 716.754 -49.1614 -9.31539 -53.1562 -1286.8 GPRESSAVG: 1812700 503.593 3.57994 -14.6037 2.67091 717.374 -49.8323 -16.5495 -65.6594 -1279.12 ENERGY: 1812700 6452.9301 12272.1552 5010.4372 235.5805 -113429.1475 1318.3348 0.3921 0.0000 35195.7009 -52943.6167 308.3628 -88139.3176 -52756.7273 310.2228 -12676.6710 -228.2673 457094.1221 -20.6148 -19.3858 SMD 1812800 -17.7139 -4.1305 -12.9361 0 -0 64.646 PRESSURE: 1812800 -11440.8 -3.983 18.2584 -3.983 -11374.9 -42.6074 18.2039 -35.7205 -13257.4 GPRESSURE: 1812800 496.917 -88.4776 200.482 -146.625 689.667 66.0863 165.28 188.439 -1093.95 PRESSAVG: 1812800 585.814 96.3993 -64.0833 96.3993 789.325 -10.5286 -65.3693 -7.75786 -1333.6 GPRESSAVG: 1812800 586.216 112.876 -62.4752 84.3637 787.727 -12.2231 -56.1823 3.60421 -1338.57 ENERGY: 1812800 6436.6231 12225.2202 4989.7650 260.6591 -113332.5982 1279.8173 0.6497 0.0000 35271.4834 -52868.3804 309.0268 -88139.8638 -52684.8096 309.4923 -12024.3910 30.8776 456699.3983 13.8450 11.7911 SMD 1812900 -17.4447 -4.4133 -13.146 0 -0 137.214 PRESSURE: 1812900 -11827.2 -43.5178 -277.405 -43.5178 -11291 -153.896 -282.448 -154.276 -14029.4 GPRESSURE: 1812900 -12.8709 -90.1236 45.7245 41.179 780.306 19.5438 -73.0919 57.0512 -1785.63 PRESSAVG: 1812900 585.528 52.7677 -67.8672 52.7677 715.088 41.3348 -72.3002 45.861 -1399.31 GPRESSAVG: 1812900 575.031 44.847 -69.5715 64.0336 717.276 47.2597 -81.1008 34.458 -1399.48 ENERGY: 1812900 6407.4287 12455.4955 4991.3207 247.2047 -113531.5284 1290.7884 0.7899 0.0000 35273.5415 -52864.9589 309.0448 -88138.5004 -52673.2874 309.4490 -12382.5355 -339.3986 456621.9127 -32.8983 -35.7231 SMD 1813000 -16.5978 -4.19184 -13.1575 0 -0 140.876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1813000 -10893.1 136.909 -288.588 136.909 -11067.9 -534.914 -288.502 -537.074 -13211.7 GPRESSURE: 1813000 957.884 145.253 50.6463 32.6078 993.749 -172.26 -179.706 -243.965 -1096.03 PRESSAVG: 1813000 514.137 -46.8222 -10.8409 -46.8222 917.098 -30.3855 -15.517 -36.2082 -1322.33 GPRESSAVG: 1813000 531.66 -42.8962 -15.2078 -41.9478 904.164 -25.6971 -15.9494 -32.9351 -1322.71 TIMING: 1813000 CPU: 12696, 0.0229568/step Wall: 12696, 0.0229568/step, 34.7286 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1813000 6355.8017 12373.2083 5015.7362 238.5168 -113380.5656 1313.0878 0.4166 0.0000 35204.6877 -52879.1104 308.4416 -88083.7981 -52694.7395 309.9687 -11724.2458 285.2001 456755.5848 36.3016 37.7041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1813000 WRITING COORDINATES TO DCD FILE AT STEP 1813000 WRITING COORDINATES TO RESTART FILE AT STEP 1813000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1813000 FINISHED WRITING RESTART VELOCITIES SMD 1813100 -17.1913 -3.80708 -12.7596 0 -0 2.28958 PRESSURE: 1813100 -11666.1 -110.223 -76.8726 -110.223 -11770.7 78.0941 -77.6786 66.2791 -13473.3 GPRESSURE: 1813100 591.658 -221.451 -21.5995 -182.929 411.479 107.141 -71.323 142.334 -1295.81 PRESSAVG: 1813100 590.195 118.738 -119.094 118.738 783.616 62.4167 -116.528 56.8831 -1269.67 GPRESSAVG: 1813100 588.921 105.9 -109.716 109.675 790.965 51.4145 -117.281 59.2265 -1269.71 ENERGY: 1813100 6333.2336 12402.6708 4975.2253 261.9076 -113633.8253 1417.0019 1.2233 0.0000 35205.5028 -53037.0600 308.4487 -88242.5627 -52849.0792 308.9352 -12303.3517 -97.5575 456140.4026 34.7123 36.7257 SMD 1813200 -17.439 -3.25325 -12.5557 0 0 -68.8854 PRESSURE: 1813200 -11861.7 -32.9478 47.5179 -32.9478 -11123.1 -142.963 42.4596 -149.956 -13277.8 GPRESSURE: 1813200 827.909 -99.9912 33.3707 -91.6473 1178.23 -105.429 53.7468 60.2819 -1040.67 PRESSAVG: 1813200 467.772 -19.1771 -7.90999 -19.1771 648.976 14.5209 -10.7085 4.58589 -1211.26 GPRESSAVG: 1813200 470.966 -10.539 -17.7957 -17.8004 646.665 6.79512 -6.36065 6.37029 -1204.51 ENERGY: 1813200 6332.3600 12242.1415 5040.6307 279.7737 -113717.7688 1330.6899 0.8076 0.0000 35388.9677 -53102.3976 310.0561 -88491.3654 -52914.0213 308.8040 -12087.5436 321.8226 455943.8792 -31.5036 -28.9605 SMD 1813300 -16.8133 -3.41423 -12.7649 0 -0 3.44317 PRESSURE: 1813300 -12349.9 95.2385 -50.338 95.2385 -12172 271.765 -58.4522 268.285 -14251.1 GPRESSURE: 1813300 270.594 125.639 48.8157 -86.1595 -178.51 66.5334 -65.6758 73.3603 -2161.71 PRESSAVG: 1813300 605.43 95.9929 24.1022 95.9929 658.118 15.4389 17.7973 11.9294 -1177.72 GPRESSAVG: 1813300 604.207 96.416 30.9818 88.2026 655.016 26.7142 22.7659 12.3889 -1180.46 ENERGY: 1813300 6487.4180 12304.4886 5051.9681 229.0579 -113470.9738 1135.0961 1.0218 0.0000 35105.1916 -53156.7315 307.5699 -88261.9231 -52970.2203 309.4708 -12924.3315 -689.8757 456297.3931 28.6107 26.2539 SMD 1813400 -16.4531 -4.05291 -12.8702 0 -0 39.6589 PRESSURE: 1813400 -11801.5 241.023 79.0361 241.023 -11196.1 67.4835 75.8349 60.9039 -12922.1 GPRESSURE: 1813400 859.225 -7.01123 173.465 274.496 832.88 -289.944 30.6977 -78.5904 -1060.6 PRESSAVG: 1813400 530.408 -45.4391 -8.4276 -45.4391 612.6 -25.7008 -14.2671 -32.3966 -1172.95 GPRESSAVG: 1813400 528.71 -51.2657 -9.11195 -39.7031 612.167 -28.3695 -18.6375 -42.9937 -1181.19 ENERGY: 1813400 6309.6064 12314.1447 5050.8036 229.9268 -113450.6920 1231.5192 1.5748 0.0000 35189.7873 -53123.3291 308.3110 -88313.1165 -52931.9720 308.8761 -11973.2528 210.5026 456102.8228 -9.9794 -13.4367 SMD 1813500 -16.5361 -4.60133 -13.0657 0 -0 107.255 PRESSURE: 1813500 -11988.9 74.3014 -137.421 74.3014 -11631.5 52.6391 -140.476 28.7111 -13710.1 GPRESSURE: 1813500 245.889 -124.441 -170.807 74.4969 512.242 -138.244 -0.28724 17.9987 -1379.93 PRESSAVG: 1813500 639.841 -4.31482 1.528 -4.31482 596.767 64.1967 -1.06996 49.5148 -1212 GPRESSAVG: 1813500 632.168 -9.33529 -8.66268 9.24755 603.032 51.8532 3.39497 67.5175 -1207.03 ENERGY: 1813500 6485.8417 12311.1305 5061.8247 246.5169 -113477.0907 1165.0125 2.7116 0.0000 35208.0166 -52996.0363 308.4707 -88204.0528 -52808.9038 309.0069 -12443.4964 -207.2649 455754.0135 8.2044 9.3908 SMD 1813600 -16.9909 -4.14707 -12.8124 0 -0 18.884 PRESSURE: 1813600 -11486.9 350.251 -50.6565 350.251 -12052.3 344.118 -54.5964 326.253 -13176.3 GPRESSURE: 1813600 446.619 116.167 27.966 58.2431 0.362021 168.938 -13.9339 146.649 -1160.9 PRESSAVG: 1813600 609.449 1.21508 -55.0755 1.21508 675.301 18.8072 -59.8319 -2.64092 -1240.37 GPRESSAVG: 1813600 610.32 3.30786 -40.4386 -3.39831 670.291 29.9895 -62.8619 -14.2428 -1239.43 ENERGY: 1813600 6427.7774 12247.4613 5051.2251 246.2883 -113531.2207 1217.9360 2.2343 0.0000 35302.1037 -53036.1946 309.2951 -88338.2984 -52850.8405 309.6612 -12238.4980 -237.9722 455573.4401 14.7941 13.7262 SMD 1813700 -16.8292 -3.64376 -12.6801 0 0 -27.4171 PRESSURE: 1813700 -11437.1 -14.817 275.34 -14.817 -11754.7 -4.99563 272.474 -24.4229 -13315.3 GPRESSURE: 1813700 592.88 130.342 244.687 45.3616 606.941 30.0832 278.277 92.3927 -1163.97 PRESSAVG: 1813700 630.942 90.851 54.1714 90.851 626.773 133.311 51.8573 114.305 -1261.56 GPRESSAVG: 1813700 642.16 106.112 56.0173 92.309 626.882 135.228 47.3685 105.372 -1263.26 ENERGY: 1813700 6362.7681 12333.8327 5009.0189 253.5822 -113493.9060 1138.7754 1.0565 0.0000 35373.3584 -53021.5139 309.9194 -88394.8723 -52834.4255 309.4359 -12169.0186 11.9511 456003.6874 -1.2822 1.9282 SMD 1813800 -16.4635 -3.64601 -13.0404 0 -0 97.3975 PRESSURE: 1813800 -12005.4 -94.2581 2.39887 -94.2581 -11744.1 238.41 -4.4655 222.609 -13655.6 GPRESSURE: 1813800 292.493 -74.3629 302.401 -7.96111 623.226 385.908 28.5788 317.91 -1630.78 PRESSAVG: 1813800 678.976 57.5465 145.301 57.5465 650.527 -15.4099 139.811 -32.7959 -1299.11 GPRESSAVG: 1813800 673.722 54.0142 144.349 45.1205 645.198 -15.4638 132.566 -22.8093 -1290.06 ENERGY: 1813800 6408.6078 12229.8978 5010.6980 254.8592 -113355.2709 1031.6759 1.2603 0.0000 35363.2367 -53055.0353 309.8307 -88418.2720 -52872.1406 309.1627 -12468.3923 -238.3519 455770.2086 10.1304 9.6185 SMD 1813900 -16.7902 -4.15628 -12.7246 0 0 -12.6348 PRESSURE: 1813900 -11696.3 183.522 -135.479 183.522 -11182.1 -19.4766 -139.826 -28.1834 -13704.1 GPRESSURE: 1813900 617.7 209.156 81.1524 121.925 593.828 83.8523 194.255 -13.5927 -1648.55 PRESSAVG: 1813900 639.208 77.8492 99.5239 77.8492 579.398 4.48103 91.4195 -3.87592 -1315.67 GPRESSAVG: 1813900 637.961 74.3586 104.491 77.4602 587.331 3.76595 101.839 -1.52463 -1324.02 ENERGY: 1813900 6403.5155 12257.3297 5004.1439 249.7655 -113242.4951 1055.9486 1.5662 0.0000 35256.9968 -53013.2290 308.8999 -88270.2257 -52835.6514 309.9321 -12194.1281 -145.6737 455265.7235 -32.3554 -32.9077 SMD 1814000 -16.8253 -4.28847 -12.8793 0 -0 40.7516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1814000 -11330.3 -21.4572 -56.326 -21.4572 -11146.5 -219.152 -56.8874 -228.408 -13413 GPRESSURE: 1814000 713.217 -52.8755 -124.41 9.47953 833.761 -176.86 -23.6635 -120.952 -1309.38 PRESSAVG: 1814000 578.625 65.8217 112.092 65.8217 650.454 52.6519 109.752 40.8745 -1276.57 GPRESSAVG: 1814000 575.039 66.4162 97.5161 69.912 657.986 51.1923 107.403 36.5147 -1279.47 TIMING: 1814000 CPU: 12718.9, 0.022954/step Wall: 12718.9, 0.022954/step, 34.7179 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1814000 6368.2926 12200.9683 5027.8311 254.2680 -113338.0101 1193.2759 2.0986 0.0000 35223.5623 -53067.7134 308.6069 -88291.2757 -52883.1787 309.1423 -11963.2508 79.1981 454720.4470 -15.8298 -15.4823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1814000 WRITING COORDINATES TO DCD FILE AT STEP 1814000 WRITING COORDINATES TO RESTART FILE AT STEP 1814000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1814000 FINISHED WRITING RESTART VELOCITIES SMD 1814100 -16.7483 -3.95676 -13.6939 0 -0 323.402 PRESSURE: 1814100 -11570.6 -130.119 -100.003 -130.119 -11733.7 -375.502 -99.9684 -380.813 -13837.7 GPRESSURE: 1814100 409.085 -68.1634 -198.361 -23.1442 347.912 -255.113 -103.962 -231.462 -1950.89 PRESSAVG: 1814100 708.907 -19.264 -33.3013 -19.264 595.177 43.5483 -33.4946 36.2181 -1253.55 GPRESSAVG: 1814100 708.147 -27.9123 -34.0454 -11.5144 596.222 42.2548 -40.955 35.9693 -1247.01 ENERGY: 1814100 6474.5625 12186.3769 4991.3650 249.0960 -113153.6958 865.1036 1.5972 0.0000 35251.3582 -53134.2364 308.8505 -88385.5946 -52943.9444 309.2556 -12380.6674 -397.9638 455362.7658 16.8461 19.1179 SMD 1814200 -17.1088 -3.70307 -13.1946 0 -0 149.599 PRESSURE: 1814200 -11359.9 -188.522 75.2978 -188.522 -11452.4 53.5667 72.4443 31.9103 -13357.1 GPRESSURE: 1814200 637.451 -235.623 88.2007 -171.004 852.283 254.056 32.1985 -34.4848 -1109.85 PRESSAVG: 1814200 698.644 -13.7962 93.6915 -13.7962 590.738 -106.942 92.9304 -120.745 -1251.22 GPRESSAVG: 1814200 705.49 -6.26097 96.4376 -19.467 583.472 -109.18 107.747 -116.398 -1256.62 ENERGY: 1814200 6507.9261 12136.9321 5032.1976 245.4089 -113235.0031 985.6613 2.2567 0.0000 35273.3385 -53051.2818 309.0431 -88324.6203 -52860.2975 308.9707 -12056.4585 126.6282 454551.9485 12.7207 10.7811 SMD 1814300 -17.3942 -3.51521 -12.8777 0 -0 39.167 PRESSURE: 1814300 -10994.2 416.351 104.903 416.351 -11599.3 126.068 110.084 99.1345 -13488.9 GPRESSURE: 1814300 1038.45 195.486 -137.864 350.332 864.173 -7.00374 -29.1855 21.4325 -1184.9 PRESSAVG: 1814300 658.028 192.633 25.0911 192.633 678.29 -36.8602 26.9711 -58.7717 -1322.58 GPRESSAVG: 1814300 658.067 191.278 33.8004 198.815 679.681 -29.1756 24.7666 -65.2926 -1313.46 ENERGY: 1814300 6409.5884 12205.0935 5022.3080 247.7590 -113648.4510 1343.0231 2.8248 0.0000 35348.9125 -53068.9417 309.7052 -88417.8542 -52886.6812 310.4397 -12027.4829 239.2415 454312.7945 4.5788 8.0954 SMD 1814400 -17.485 -3.8278 -12.7507 0 0 -5.32159 PRESSURE: 1814400 -11819.6 356.536 275.031 356.536 -11430.9 -0.74916 284.166 -28.9727 -13792.5 GPRESSURE: 1814400 406.701 153.44 258.559 78.2681 693.634 74.1131 149.344 41.3505 -1767.43 PRESSAVG: 1814400 676.605 99.2885 -2.79456 99.2885 679.843 -104.681 5.49371 -133.311 -1378.47 GPRESSAVG: 1814400 668.113 93.4353 -3.1064 99.0408 683.195 -103.701 3.9315 -130.766 -1379.3 ENERGY: 1814400 6423.4183 12334.0675 5017.7818 241.9820 -113421.5038 1038.6115 2.5269 0.0000 35298.9722 -53064.1437 309.2676 -88363.1158 -52877.0992 309.1465 -12347.6603 -222.3663 454921.6160 -7.3403 -9.3318 SMD 1814500 -17.1041 -3.87912 -13.0086 0 -0 83.9315 PRESSURE: 1814500 -11510.3 312.994 -204.289 312.994 -11641.3 -213.882 -197.074 -239.687 -13569.9 GPRESSURE: 1814500 928.151 285.286 -179.742 427.255 935.694 -179.526 -141.156 79.8808 -1228.24 PRESSAVG: 1814500 625.648 133.945 16.6543 133.945 676.762 130.949 23.9311 102.377 -1225.6 GPRESSAVG: 1814500 635.416 145.657 8.00106 118.139 667.182 131.271 22.9869 107.813 -1222.49 ENERGY: 1814500 6354.9145 12273.4854 4995.4904 221.6536 -113447.7807 1172.8293 2.0689 0.0000 35211.8596 -53215.4789 308.5044 -88427.3386 -53032.0170 309.3689 -12240.4990 211.8694 454632.6506 25.6022 26.7018 SMD 1814600 -16.7567 -4.17485 -12.9717 0 -0 70.7608 PRESSURE: 1814600 -11493.9 107.75 -20.2605 107.75 -11913.2 -197.31 -16.8872 -223.617 -13295.7 GPRESSURE: 1814600 760.457 -69.6098 -42.8553 180.848 434.414 -38.9171 -156.279 24.2835 -1281.34 PRESSAVG: 1814600 624.973 141.412 37.3829 141.412 581.043 91.0579 41.5998 66.1406 -1236.46 GPRESSAVG: 1814600 620.513 145.982 39.3102 158.142 584.102 92.3881 49.9865 63.6925 -1247.17 ENERGY: 1814600 6460.4267 12228.7801 4939.5605 229.1675 -113407.5821 1208.3069 1.7430 0.0000 35140.3456 -53199.2519 307.8779 -88339.5975 -53018.4278 308.9035 -12234.2882 -28.8222 455146.5444 -10.1485 -14.1861 SMD 1814700 -16.8956 -3.93422 -12.6939 0 0 -26.0905 PRESSURE: 1814700 -11632.6 167.47 264.259 167.47 -11104.6 7.76038 271.876 -12.5055 -13065.6 GPRESSURE: 1814700 534.677 183.377 242.717 192.036 513.013 118.882 206.673 -52.3226 -1132.33 PRESSAVG: 1814700 654.207 25.7697 50.0526 25.7697 555.143 121.571 55.8823 101.943 -1195.44 GPRESSAVG: 1814700 646.788 17.9122 54.0565 21.6148 557.304 112.694 46.896 104.903 -1194.13 ENERGY: 1814700 6438.3556 12202.3232 4944.3562 250.7911 -113199.3430 1053.3909 1.9654 0.0000 35118.0449 -53190.1157 307.6825 -88308.1606 -53005.5111 308.2280 -11934.3005 -28.2129 456602.0805 4.6364 3.3215 SMD 1814800 -17.2691 -3.87625 -12.2895 0 0 -166.925 PRESSURE: 1814800 -12013.8 -35.94 270.009 -35.94 -11507.6 220.364 277.333 211.404 -13533.5 GPRESSURE: 1814800 446.018 -327.978 288.087 -260.345 469.496 177.292 245.947 118.088 -1432.2 PRESSAVG: 1814800 638.159 4.40431 -77.7572 4.40431 614.619 116.829 -70.6514 102.43 -1277.76 GPRESSAVG: 1814800 655.899 4.31304 -79.6173 0.00833878 614.209 110.135 -72.1555 96.1914 -1278.55 ENERGY: 1814800 6410.7161 12302.4037 4994.1486 256.7875 -113186.5018 945.9757 2.2182 0.0000 35100.8000 -53173.4520 307.5314 -88274.2520 -52987.7150 308.8822 -12351.6365 -172.2273 456541.3811 -8.3270 -2.8124 SMD 1814900 -17.3948 -3.32621 -12.6748 0 0 -33.4273 PRESSURE: 1814900 -11427.5 128.681 -221.487 128.681 -11003.9 -214.439 -213.723 -228.995 -13108.9 GPRESSURE: 1814900 904.965 101.939 83.8471 -99.9166 1105.27 -204.184 150.002 -204.436 -899.493 PRESSAVG: 1814900 610.377 11.0265 -41.1852 11.0265 722.603 92.115 -34.8501 79.339 -1306.12 GPRESSAVG: 1814900 601.757 -4.76068 -44.5599 26.4544 733.338 105.274 -31.8983 88.7936 -1305.65 ENERGY: 1814900 6372.7136 12247.4947 5016.8538 245.6727 -113196.5853 1231.0731 1.3190 0.0000 34896.8681 -53184.5903 305.7447 -88081.4584 -52999.7976 307.6300 -11846.7830 370.2458 456289.2846 8.9530 9.8140 SMD 1815000 -16.7128 -3.27535 -13.0474 0 -0 95.6599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1815000 -12024.5 -18.3594 -156.793 -18.3594 -12111 171.019 -155.808 158.625 -13558.4 GPRESSURE: 1815000 650.219 -4.31439 -298.663 -189.645 234.57 82.2997 72.3781 117.608 -1250.93 PRESSAVG: 1815000 682.327 -70.9221 -39.5564 -70.9221 583.484 -35.2269 -36.312 -48.8573 -1293.85 GPRESSAVG: 1815000 682.064 -60.432 -33.5376 -81.7514 575.625 -33.7526 -37.2659 -61.4754 -1294.49 TIMING: 1815000 CPU: 12741.8, 0.0229002/step Wall: 12741.8, 0.0229002/step, 34.6303 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1815000 6447.0283 12154.7207 4925.2479 238.8136 -113108.3579 1004.9122 1.8262 0.0000 35153.8520 -53181.9571 307.9962 -88335.8090 -52997.9780 308.0810 -12564.6649 -122.0480 455650.6172 -9.3468 -12.2684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1815000 WRITING COORDINATES TO DCD FILE AT STEP 1815000 WRITING COORDINATES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART VELOCITIES SMD 1815100 -16.5979 -3.69703 -13.532 0 -0 263.688 PRESSURE: 1815100 -11710.9 227.612 40.1794 227.612 -11279.5 -196.529 38.6908 -205.873 -13604 GPRESSURE: 1815100 793.303 -72.8607 -60.1677 52.5298 835.553 -226.942 123.903 -325.376 -1246.1 PRESSAVG: 1815100 632.128 -45.2968 -9.71079 -45.2968 648.768 20.412 -8.60277 7.62337 -1283.1 GPRESSAVG: 1815100 632.797 -43.213 -7.84875 -42.4159 646.055 9.492 -10.6696 21.7791 -1273.41 ENERGY: 1815100 6447.0478 12279.4898 5024.0263 235.3696 -113610.8031 1286.9397 1.0386 0.0000 35192.3863 -53144.5049 308.3338 -88336.8912 -52955.0921 308.6913 -12198.1239 127.5838 455491.9471 -0.7347 1.8152 SMD 1815200 -17.358 -4.14917 -13.3572 0 -0 202.609 PRESSURE: 1815200 -11766.7 -7.69724 248.807 -7.69724 -11601.1 130.298 245.467 116.411 -13095.2 GPRESSURE: 1815200 453.498 -2.70053 118.154 -207.459 343.111 66.1914 110.316 -26.1531 -966.506 PRESSAVG: 1815200 700.158 19.6883 29.0669 19.6883 576.758 -58.6128 24.5327 -67.9944 -1339.51 GPRESSAVG: 1815200 693.839 25.1806 23.3007 17.7127 582.652 -55.7222 29.8536 -71.2639 -1345.14 ENERGY: 1815200 6351.6873 12203.5394 5007.1771 255.7398 -113309.1949 1113.0632 1.8451 0.0000 35158.0337 -53218.1092 308.0328 -88376.1429 -53034.9356 308.1838 -12154.3092 -56.6321 456083.2515 -20.8636 -22.8832 LDB: ============= START OF LOAD BALANCING ============== 12754 LDB: ============== END OF LOAD BALANCING =============== 12754 SMD 1815300 -17.5825 -3.60777 -12.6755 0 0 -34.5656 PRESSURE: 1815300 -10965.7 178.44 -162.348 178.44 -11434.3 -14.1562 -157.882 -37.1763 -13341.7 GPRESSURE: 1815300 1146.75 104.978 -164.307 156.493 709.364 225.423 -203.056 205.979 -1544.89 PRESSAVG: 1815300 713.271 19.363 21.8167 19.363 641.283 50.7025 22.2623 32.8155 -1312.64 GPRESSAVG: 1815300 713.693 14.0444 24.747 14.9031 635.086 60.7528 10.6766 29.7751 -1315.09 ENERGY: 1815300 6459.9705 12323.9352 4970.1275 246.0358 -113269.0837 1113.3245 2.2725 0.0000 35028.8406 -53124.5771 306.9009 -88153.4176 -52936.3138 308.7458 -11913.9119 103.7408 455442.1149 13.9720 11.2296 LDB: ============= START OF LOAD BALANCING ============== 12756.3 LDB: TIME 12756.3 LOAD: AVG 1.50736 MAX 1.54594 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22492 LDB: TIME 12756.3 LOAD: AVG 1.50736 MAX 1.54594 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22492 LDB: ============== END OF LOAD BALANCING =============== 12756.3 SMD 1815400 -17.0742 -3.67208 -12.569 0 0 -71.8961 PRESSURE: 1815400 -11612.4 -210.717 -292.164 -210.717 -11667.2 -342.726 -284.142 -371.852 -13308.7 GPRESSURE: 1815400 597.938 -28.1411 -207.437 -112.773 401.232 -272.649 -172.159 -127.407 -1447.26 PRESSAVG: 1815400 785.558 -54.1356 -82.0789 -54.1356 528.296 53.195 -77.7454 23.9912 -1271.46 GPRESSAVG: 1815400 789.019 -53.6481 -71.6498 -38.9197 531.114 45.1343 -76.49 38.4662 -1270.55 ENERGY: 1815400 6380.0511 12114.7258 5016.5492 236.2153 -112957.6610 1022.6193 2.2045 0.0000 35012.9164 -53172.3794 306.7614 -88185.2958 -52985.6700 308.3343 -12196.1308 -149.3637 456255.0979 14.1329 16.5266 SMD 1815500 -16.48 -3.47018 -12.3956 0 0 -132.496 PRESSURE: 1815500 -11334.7 -3.31185 19.6504 -3.31185 -11451.9 12.7477 27.6714 -11.4256 -12924.1 GPRESSURE: 1815500 734.327 104.88 -111.401 81.7288 854.411 223.341 -67.5315 131.53 -912.985 PRESSAVG: 1815500 633.284 78.7082 3.49587 78.7082 565.636 -71.4386 10.1786 -98.4217 -1190.32 GPRESSAVG: 1815500 638.799 78.9138 -14.2936 72.1287 564.117 -65.6991 17.9201 -112.923 -1188.5 ENERGY: 1815500 6391.8716 12171.0144 4978.5127 241.1739 -113429.5909 1382.9992 2.6017 0.0000 35121.3898 -53140.0276 307.7118 -88261.4174 -52959.3129 308.0835 -11903.5742 225.2508 455134.5011 2.8683 4.8056 SMD 1815600 -16.998 -3.68453 -12.7846 0 -0 2.28136 PRESSURE: 1815600 -12212.8 -319.04 286.429 -319.04 -12206.8 -220.987 286.687 -236.591 -13343.3 GPRESSURE: 1815600 155.065 -2.74295 -55.3631 13.3199 126.129 -195.952 118.305 -196.02 -1148.93 PRESSAVG: 1815600 689.972 46.3913 -68.156 46.3913 567.438 0.454747 -61.0791 -18.589 -1199.03 GPRESSAVG: 1815600 684.2 52.0849 -62.8413 42.3562 565.162 -14.3637 -62.9245 -15.8056 -1197.94 ENERGY: 1815600 6313.6174 12197.2475 5048.0163 256.0587 -113541.4938 1206.1021 1.7497 0.0000 35278.6612 -53240.0410 309.0897 -88518.7022 -53049.3239 308.3962 -12587.6683 -289.2464 455225.7929 19.4603 17.1415 SMD 1815700 -17.5854 -4.33203 -13.1163 0 -0 117.184 PRESSURE: 1815700 -11423.8 -119.048 -258.885 -119.048 -11740 253.58 -265.005 246.184 -14110.9 GPRESSURE: 1815700 695.717 -40.9556 -43.44 -16.791 533.537 270.506 -70.0493 40.3053 -1467.3 PRESSAVG: 1815700 726.848 -22.4702 17.9242 -22.4702 628.476 -84.0252 14.5962 -95.3274 -1341.75 GPRESSAVG: 1815700 739.091 -25.0877 25.9497 -20.2994 634.228 -71.5417 8.88847 -87.301 -1336.98 ENERGY: 1815700 6331.3952 12245.4188 5029.0892 235.9708 -113554.5401 1258.7541 1.6581 0.0000 35284.8623 -53167.3916 309.1440 -88452.2539 -52977.8074 309.2442 -12424.8973 -79.3496 454676.3034 4.5241 12.1120 SMD 1815800 -17.1576 -3.5243 -12.8763 0 -0 33.4555 PRESSURE: 1815800 -11615.7 102.504 183.795 102.504 -11825.7 -268.78 178.237 -279.117 -13636.6 GPRESSURE: 1815800 693.872 65.9257 240.01 44.9707 493.148 -183.501 37.0135 -23.4184 -1390.97 PRESSAVG: 1815800 771.443 -5.75485 11.0815 -5.75485 731.101 -32.1126 3.92108 -42.0868 -1421.42 GPRESSAVG: 1815800 765.731 -2.55713 1.9423 -11.4942 732.085 -38.3554 22.6877 -40.0903 -1427.06 ENERGY: 1815800 6431.1439 12300.1396 4982.5619 235.4159 -113413.1382 1113.9839 1.6695 0.0000 35173.6456 -53174.5779 308.1696 -88348.2235 -52991.7212 308.8996 -12359.3420 -67.9843 455135.7506 27.0428 23.5836 SMD 1815900 -16.9867 -3.31851 -12.7276 0 0 -18.5393 PRESSURE: 1815900 -11415.3 99.2311 247.679 99.2311 -12115.7 -156.979 248.615 -169.79 -13807.7 GPRESSURE: 1815900 827.342 135.237 135.612 187.115 606.337 59.8416 175.856 53.7427 -1585.19 PRESSAVG: 1815900 822.251 23.4397 -71.8416 23.4397 581.714 -17.529 -73.9926 -29.295 -1423.79 GPRESSAVG: 1815900 818.966 11.6962 -68.3988 34.4342 578.447 -5.94746 -84.7789 -36.3682 -1427.81 ENERGY: 1815900 6439.7189 12285.9136 4978.6885 229.8041 -113478.5805 1091.7460 0.8196 0.0000 35381.8307 -53070.0592 309.9936 -88451.8898 -52883.8040 308.8089 -12446.2624 -50.5052 455282.0689 -6.6084 -10.1338 SMD 1816000 -17.3024 -3.66051 -12.7529 0 0 -10.11 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1816000 -11500.9 -76.0925 158.581 -76.0925 -11742.2 35.7868 157.9 20.8354 -13102.9 GPRESSURE: 1816000 492.213 40.115 -51.9818 151.368 565.564 75.1737 35.2043 -11.8276 -1146.22 PRESSAVG: 1816000 748.846 -30.7962 37.6446 -30.7962 543.406 -2.08992 36.3998 -10.9572 -1315.48 GPRESSAVG: 1816000 743.036 -12.953 40.3157 -34.3478 542.653 -6.98439 20.5324 -21.6707 -1322.85 TIMING: 1816000 CPU: 12764.7, 0.0228935/step Wall: 12764.7, 0.0228935/step, 34.6137 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1816000 6454.8290 12109.4182 5110.1535 246.0256 -113251.9763 1032.5331 1.4086 0.0000 35164.0622 -53133.5462 308.0856 -88297.6084 -52945.0811 308.3147 -12115.3450 -29.4806 456098.5374 -7.7430 -12.3855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1816000 WRITING COORDINATES TO DCD FILE AT STEP 1816000 WRITING COORDINATES TO RESTART FILE AT STEP 1816000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1816000 FINISHED WRITING RESTART VELOCITIES SMD 1816100 -17.3931 -3.76826 -12.8095 0 -0 9.18983 PRESSURE: 1816100 -11763.5 347.173 107.924 347.173 -11709.6 -26.8389 113.88 -46.8525 -13170.1 GPRESSURE: 1816100 615.07 384.809 104.202 167.539 430.891 92.8346 44.0801 40.9131 -1008.99 PRESSAVG: 1816100 757.637 10.1681 107.822 10.1681 516.152 -33.4086 110.788 -52.6567 -1354.86 GPRESSAVG: 1816100 756.912 1.47978 104.383 7.30522 512.716 -40.9719 133.062 -47.4201 -1347.83 ENERGY: 1816100 6383.1712 12305.7095 5017.5980 261.4141 -113310.3185 1129.7976 1.9899 0.0000 35160.3589 -53050.2793 308.0532 -88210.6382 -52864.9463 309.0896 -12214.3724 12.3229 455107.2525 -27.0229 -26.0670 SMD 1816200 -17.0484 -3.86955 -12.7906 0 -0 2.27827 PRESSURE: 1816200 -11565.8 -97.3468 -177.819 -97.3468 -11792.1 -121.234 -170.965 -142.526 -13848.2 GPRESSURE: 1816200 624.535 37.5609 -33.942 -36.909 274.994 44.7007 -189.676 -105.65 -1601.45 PRESSAVG: 1816200 692.608 -25.9635 67.6847 -25.9635 546.871 -122.232 75.0765 -144.131 -1277.23 GPRESSAVG: 1816200 693.451 -26.9703 72.2057 -27.5505 549.099 -106.636 66.3866 -145.907 -1275.8 ENERGY: 1816200 6500.2630 12216.6992 5008.3987 252.5853 -113075.3236 948.0669 1.4414 0.0000 35097.3184 -53050.5507 307.5009 -88147.8692 -52864.8170 309.2816 -12402.0374 -233.9726 456094.4990 -12.5820 -11.0830 SMD 1816300 -16.655 -3.77827 -12.9087 0 -0 42.986 PRESSURE: 1816300 -11716.7 -279.26 30.1014 -279.26 -11315.3 -192.798 32.5181 -202.942 -13333.2 GPRESSURE: 1816300 431.742 -134.915 117.513 -137.155 802.572 -249.274 -0.727638 -161.443 -1299.67 PRESSAVG: 1816300 714.083 -66.1978 -17.6893 -66.1978 601.275 -97.0682 -11.0647 -113.093 -1347.19 GPRESSAVG: 1816300 717.363 -61.5851 -16.2813 -66.4872 603.579 -104.745 -9.71828 -113.68 -1342.47 ENERGY: 1816300 6432.2575 12166.6578 5022.4877 264.5600 -113103.4616 940.8444 0.9775 0.0000 35264.6231 -53011.0536 308.9667 -88275.6767 -52823.9035 309.8464 -12121.7328 -21.7843 454957.2321 -10.6092 -7.1747 SMD 1816400 -16.4832 -3.88746 -12.7399 0 0 -16.0222 PRESSURE: 1816400 -12236.3 -544.126 82.8523 -544.126 -11536.9 -275.854 87.3556 -281.485 -13848.5 GPRESSURE: 1816400 -57.9855 -313.038 265.85 -347.295 194.515 -105.276 78.4013 -326.472 -1827.86 PRESSAVG: 1816400 684.754 -3.74252 -58.3833 -3.74252 545.951 -79.036 -56.1346 -85.594 -1251.67 GPRESSAVG: 1816400 685.313 -9.16823 -55.0121 -7.56071 553.886 -75.5835 -58.1217 -87.6738 -1256.44 ENERGY: 1816400 6488.6882 12165.5644 5045.3655 263.1716 -112890.5157 789.1831 1.4988 0.0000 35219.3685 -52917.6756 308.5702 -88137.0440 -52734.9343 309.0891 -12540.5591 -563.7766 455688.5340 -6.9886 -5.7474 SMD 1816500 -16.4544 -3.95194 -12.9323 0 -0 50.4817 PRESSURE: 1816500 -11126.9 -132.212 -204.069 -132.212 -11677.3 -239.402 -196.133 -240.655 -13325.6 GPRESSURE: 1816500 1308.51 -36.3448 -145.802 3.13193 871.176 -109.33 10.6697 -237.527 -1074.78 PRESSAVG: 1816500 722.273 -91.8537 52.5479 -91.8537 628.076 -28.0903 57.0061 -31.5715 -1391.9 GPRESSAVG: 1816500 727.733 -90.0612 51.0507 -74.7968 616.981 -28.7332 51.3286 -30.9493 -1383.41 ENERGY: 1816500 6470.8702 12190.8137 5065.9821 252.3733 -113372.3618 1177.3331 0.9738 0.0000 35395.9831 -52818.0324 310.1176 -88214.0155 -52631.6209 309.8615 -12043.2426 368.3033 454496.4218 -13.8492 -12.8976 SMD 1816600 -16.6103 -3.95875 -12.7073 0 0 -28.0298 PRESSURE: 1816600 -11644.5 -113.529 76.0108 -113.529 -11608.5 -59.7222 89.3123 -62.1246 -13857.2 GPRESSURE: 1816600 670.981 -185.939 120.59 113.848 845.794 25.36 63.2077 -195.772 -1484.95 PRESSAVG: 1816600 645.785 -15.4968 -138.584 -15.4968 619.837 -29.3474 -128.022 -29.8855 -1365.57 GPRESSAVG: 1816600 635.437 -18.574 -151.013 -24.3314 619.276 -22.9289 -128.266 -33.0255 -1373.05 ENERGY: 1816600 6397.9428 12237.9729 5021.9732 250.3631 -113169.5919 1007.1982 1.9951 0.0000 35427.5043 -52824.6422 310.3938 -88252.1466 -52634.1382 310.4260 -12370.0725 10.6082 455782.3978 -33.3172 -39.4458 SMD 1816700 -16.9297 -3.76545 -12.7541 0 0 -12.138 PRESSURE: 1816700 -11579.9 221.689 -319.285 221.689 -11575.9 -208.161 -308.976 -204.791 -14122.7 GPRESSURE: 1816700 280.136 273.305 -245.209 246.858 846.96 -237.415 -268.632 -118.788 -1895.87 PRESSAVG: 1816700 733.734 35.1064 81.8883 35.1064 701.974 -127.578 94.5823 -126.46 -1441.12 GPRESSAVG: 1816700 727.386 44.6212 92.9781 39.8593 707.873 -134.847 100.316 -123.078 -1441.81 ENERGY: 1816700 6416.2628 12318.5439 5035.6090 255.2910 -113214.8217 937.3255 2.0636 0.0000 35421.1802 -52828.5458 310.3384 -88249.7259 -52639.2627 310.9061 -12426.1512 -256.2593 455847.0693 -1.8044 -2.1843 SMD 1816800 -17.2248 -3.47996 -12.5202 0 0 -93.7292 PRESSURE: 1816800 -11352.5 94.5685 -128.779 94.5685 -11435.5 37.2238 -126.247 38.2018 -13447.6 GPRESSURE: 1816800 695.375 7.41074 -67.2779 156.025 777.852 177.925 28.2995 81.529 -1249.14 PRESSAVG: 1816800 662.512 148.332 -29.5337 148.332 672.184 -84.1308 -24.1559 -81.0601 -1392.53 GPRESSAVG: 1816800 669.39 139.018 -33.5571 142.718 667.574 -81.802 -27.3734 -78.8606 -1389.49 ENERGY: 1816800 6437.4611 12294.5278 5019.5649 264.5381 -113110.4699 1072.2647 2.2068 0.0000 35167.8337 -52852.0728 308.1187 -88019.9066 -52665.7397 309.5426 -12078.5211 74.6962 455222.5738 -19.2769 -17.5100 SMD 1816900 -17.1482 -3.82778 -12.6641 0 0 -44.0882 PRESSURE: 1816900 -12412.6 -67.9636 -90.1035 -67.9636 -11917.1 -272.961 -85.1064 -261.496 -13962.4 GPRESSURE: 1816900 30.7858 159.282 -51.2555 70.9253 112.52 -197.253 -140.766 -179.145 -1939.76 PRESSAVG: 1816900 634.022 -4.89869 50.7815 -4.89869 758.727 -19.9297 55.4246 -11.6502 -1356.37 GPRESSAVG: 1816900 638.604 -5.20841 55.0407 -1.31941 752.768 -26.2166 58.9499 -18.3448 -1351.89 ENERGY: 1816900 6565.6417 12250.0649 4993.5699 270.8215 -113441.7855 1077.7210 2.3809 0.0000 35303.7789 -52977.8068 309.3098 -88281.5857 -52791.4390 309.3590 -12764.0333 -598.8175 455930.6208 12.1264 13.1609 SMD 1817000 -16.9164 -4.34461 -12.8709 0 -0 27.4209 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1817000 -11647.2 34.7962 -146.333 34.7962 -11903.2 -416.554 -143.35 -402.572 -14024.9 GPRESSURE: 1817000 477.787 179.669 86.4551 112.569 340.676 -151.041 28.4363 -220.681 -1793.02 PRESSAVG: 1817000 735.719 64.4621 -34.4176 64.4621 735.913 -24.404 -30.4951 -12.05 -1502.47 GPRESSAVG: 1817000 733.941 55.4044 -36.9452 72.5994 739.26 -17.3872 -30.3345 -6.26116 -1509.13 TIMING: 1817000 CPU: 12787.7, 0.02296/step Wall: 12787.7, 0.02296/step, 34.7078 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1817000 6442.2991 12302.2765 5016.5406 262.3496 -113006.7889 962.6436 1.2721 0.0000 34989.1947 -53030.2125 306.5536 -88019.4073 -52840.4005 310.0654 -12525.0631 -324.8522 456118.2956 -10.2808 -11.9747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1817000 WRITING COORDINATES TO DCD FILE AT STEP 1817000 WRITING COORDINATES TO RESTART FILE AT STEP 1817000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1817000 FINISHED WRITING RESTART VELOCITIES SMD 1817100 -16.793 -4.21974 -12.6279 0 0 -57.3589 PRESSURE: 1817100 -11406.4 -177.015 -30.1896 -177.015 -11569.9 -260.448 -21.4533 -251.818 -13642.1 GPRESSURE: 1817100 671.249 -157.176 89.8499 -129.009 681.424 -198.68 17.2037 -78.7341 -1184.75 PRESSAVG: 1817100 749.609 -25.46 -37.3066 -25.46 660.104 -105.493 -30.9588 -94.1874 -1298.51 GPRESSAVG: 1817100 756.375 -14.6007 -39.1295 -46.9105 658.323 -107.403 -26.0685 -96.8564 -1289.9 ENERGY: 1817100 6415.3320 12238.7762 5004.6045 251.5155 -113203.7858 1017.4042 1.3492 0.0000 35171.5445 -53103.2597 308.1512 -88274.8042 -52914.9398 309.0668 -12206.1134 55.9758 454179.3636 37.0694 41.5985 SMD 1817200 -16.6671 -4.14002 -12.7995 0 -0 1.90816 PRESSURE: 1817200 -10851 -3.61405 306.971 -3.61405 -11324.4 -757.752 310.099 -754.691 -13649 GPRESSURE: 1817200 1070.09 42.9896 225.128 -102.669 868.874 -546.953 183.75 -377.572 -1250.06 PRESSAVG: 1817200 836.947 110.964 -0.264377 110.964 602.519 -164.735 6.72424 -162.336 -1534.94 GPRESSAVG: 1817200 834.048 110.971 2.13448 122.596 607.255 -167.913 4.73614 -157.766 -1538.5 ENERGY: 1817200 6343.9269 12253.9604 5001.5232 253.6685 -113214.6038 1085.7817 0.7791 0.0000 35149.5489 -53125.4151 307.9585 -88274.9640 -52936.3364 308.5045 -11941.4715 229.6353 455038.2394 -31.8254 -32.3981 SMD 1817300 -16.8181 -4.46998 -12.6751 0 0 -41.6673 PRESSURE: 1817300 -12015.8 213.333 303.289 213.333 -11777.4 -147.871 309.879 -148.744 -13617.1 GPRESSURE: 1817300 566.021 177.447 116.207 182.071 382.026 -63.4222 170.627 -31.1174 -1176.44 PRESSAVG: 1817300 698.931 111.286 51.4211 111.286 640.652 -176.206 54.2913 -174.843 -1358.49 GPRESSAVG: 1817300 706.994 113.066 44.0907 113.042 639.126 -172.623 54.453 -171.128 -1361.93 ENERGY: 1817300 6421.5219 12147.2040 5035.6927 222.6354 -113460.7185 1139.8604 1.2087 0.0000 35376.0982 -53116.4971 309.9434 -88492.5953 -52927.3184 308.6688 -12470.1161 -76.1318 455789.5717 -6.3035 -5.2713 SMD 1817400 -16.6225 -4.27242 -12.9275 0 -0 45.6698 PRESSURE: 1817400 -11315 65.8442 -79.3262 65.8442 -11950.7 -146.406 -70.3451 -141.499 -13927.4 GPRESSURE: 1817400 844.078 -36.8383 -53.1774 70.5752 360.348 94.9084 -206.28 104.497 -1548.14 PRESSAVG: 1817400 754.292 118.006 128.535 118.006 506.677 -92.1225 139.349 -88.9288 -1289.07 GPRESSAVG: 1817400 746.759 109.013 135.444 111.81 498.039 -97.8525 117.099 -101.217 -1285.76 ENERGY: 1817400 6527.4779 12090.8047 5016.6545 264.9729 -113447.3516 1234.4928 1.9584 0.0000 35265.0036 -53045.9867 308.9700 -88310.9903 -52860.1886 309.4972 -12397.7114 -114.5713 456511.6508 -9.3682 -13.6544 SMD 1817500 -17.1369 -4.19289 -12.9162 0 -0 41.4146 PRESSURE: 1817500 -11318.8 209.872 241.094 209.872 -11065.7 -414.98 248.263 -417.719 -13382.2 GPRESSURE: 1817500 969.555 57.1442 243.397 43.0174 915.818 -186.174 201.207 -294.657 -1410.59 PRESSAVG: 1817500 842.984 -51.8922 83.6183 -51.8922 536.624 -121.755 90.3623 -119.037 -1352.16 GPRESSAVG: 1817500 837.473 -56.148 81.8296 -39.1055 547.248 -126.434 105.258 -103.154 -1361.45 ENERGY: 1817500 6418.5436 12191.2600 5001.8204 245.3552 -113438.3749 1393.7916 0.7716 0.0000 35255.3869 -52931.4455 308.8858 -88186.8324 -52744.9646 309.4266 -11922.2206 158.2610 456406.3900 9.1482 7.7564 SMD 1817600 -17.4224 -3.88663 -12.7701 0 0 -9.69704 PRESSURE: 1817600 -11357 -277.538 99.3329 -277.538 -11346.2 -435.978 109.962 -440.457 -13849.3 GPRESSURE: 1817600 830.089 -177.151 87.5805 -103.703 726.707 -242.285 223.732 -423.614 -1592.09 PRESSAVG: 1817600 805.124 -2.89675 48.7422 -2.89675 622.09 -160.238 57.7644 -166.33 -1358.95 GPRESSAVG: 1817600 811.865 15.8241 50.9268 -9.31179 624.469 -160.725 61.0537 -179.7 -1350.84 ENERGY: 1817600 6438.7545 12192.4261 5039.8514 263.8483 -113638.4960 1581.0729 1.0516 0.0000 35265.6088 -52855.8825 308.9753 -88121.4913 -52665.2711 309.8743 -12184.1784 -11.7630 457349.2538 22.7553 28.4996 SMD 1817700 -17.2327 -3.2634 -12.8443 0 -0 15.7295 PRESSURE: 1817700 -10949.7 -242.126 15.967 -242.126 -10817.3 -391.695 25.7254 -393.462 -13271.7 GPRESSURE: 1817700 912.751 -345.473 -45.4081 -258.32 1048.31 -198.729 154.06 -181.33 -1193.4 PRESSAVG: 1817700 765.931 -44.1326 178.625 -44.1326 622.136 -172.89 190.579 -178.236 -1397.36 GPRESSAVG: 1817700 760.541 -44.3442 194.092 -43.1701 622.432 -172.828 193.864 -169.726 -1390.06 ENERGY: 1817700 6464.1395 12225.0266 5058.2336 254.3201 -113482.4145 1279.8099 0.9389 0.0000 35308.4563 -52891.4897 309.3507 -88199.9460 -52703.8179 309.6429 -11679.5590 255.8878 457399.7969 -3.0976 -2.3629 SMD 1817800 -16.8863 -3.18712 -12.9975 0 -0 68.6062 PRESSURE: 1817800 -11305.7 -38.1223 250.988 -38.1223 -12034.1 -629.551 253.063 -619.272 -12924.9 GPRESSURE: 1817800 615.989 110.736 107.552 -12.6523 581.276 -455.856 169.135 -517.244 -819.694 PRESSAVG: 1817800 821.626 35.5783 230.727 35.5783 585.243 -294.427 237.299 -286.394 -1401.19 GPRESSAVG: 1817800 827.692 22.3641 223.689 35.9957 585.352 -291.62 238.31 -283.418 -1407.14 ENERGY: 1817800 6529.5839 12165.5377 5072.1629 251.6917 -113626.2951 1441.3286 1.1431 0.0000 35250.8379 -52914.0092 308.8459 -88164.8471 -52728.8045 309.4772 -12088.2639 125.8571 455683.8568 1.8923 1.9672 SMD 1817900 -16.8278 -3.28184 -13.2889 0 -0 169.51 PRESSURE: 1817900 -11125.3 -122.778 251.514 -122.778 -11669.2 -591.804 252.048 -578.999 -13260.2 GPRESSURE: 1817900 971.417 -13.0706 128.348 58.2809 1011.19 -407.354 230.126 -324.882 -1067.31 PRESSAVG: 1817900 723.943 26.8575 50.2829 26.8575 634.05 -152.093 50.3731 -140.697 -1340.22 GPRESSAVG: 1817900 727.179 35.1439 36.3784 26.4341 635.924 -140.897 51.4343 -149.531 -1336.65 ENERGY: 1817900 6367.3860 12223.9152 5052.8640 260.9979 -113400.6207 1347.5059 0.9271 0.0000 35215.1590 -52931.8655 308.5333 -88147.0245 -52743.7438 309.7108 -12018.2529 305.1007 457232.8076 5.9257 8.8181 SMD 1818000 -17.1688 -3.58126 -12.8714 0 -0 24.1038 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1818000 -11597.5 13.1673 388.325 13.1673 -12544.5 -316.129 394.982 -309.746 -13984.2 GPRESSURE: 1818000 278.606 72.7653 55.3213 52.8771 187.382 -224.722 243.424 -165.964 -1729.31 PRESSAVG: 1818000 768.657 20.8259 103.553 20.8259 555.969 -196.118 110.596 -187.491 -1244.19 GPRESSAVG: 1818000 754.425 17.5485 101.468 12.5981 554.414 -198.784 104.523 -178.438 -1248.71 TIMING: 1818000 CPU: 12810.6, 0.0229125/step Wall: 12810.6, 0.0229125/step, 34.6297 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1818000 6520.0763 12096.1747 4996.0888 248.6296 -113721.5974 1580.5965 2.2418 0.0000 35322.2039 -52955.5859 309.4712 -88277.7897 -52767.4214 309.1362 -12708.7524 -421.1059 458042.2204 26.8110 20.0428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1818000 WRITING COORDINATES TO DCD FILE AT STEP 1818000 WRITING COORDINATES TO RESTART FILE AT STEP 1818000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1818000 FINISHED WRITING RESTART VELOCITIES SMD 1818100 -17.198 -3.88069 -12.9248 0 -0 42.2994 PRESSURE: 1818100 -10931 223.379 88.2462 223.379 -11866.8 -550.583 95.4344 -538.286 -12986.7 GPRESSURE: 1818100 1184.49 162.816 70.2379 248.27 601.916 -190.029 115.62 -285.007 -1010.17 PRESSAVG: 1818100 732.266 6.13265 64.8476 6.13265 546.106 -140.167 74.428 -132.11 -1346.7 GPRESSAVG: 1818100 735.829 8.35905 74.4424 9.68353 540.871 -147.166 90.0516 -131.353 -1349.15 ENERGY: 1818100 6404.7692 12309.0764 4976.5459 245.2418 -113618.0729 1517.8005 2.5537 0.0000 35227.4197 -52934.6657 308.6407 -88162.0853 -52749.6160 309.5675 -11928.1633 258.7448 457958.1965 -22.7774 -24.1493 SMD 1818200 -16.7995 -3.87357 -13.3299 0 -0 182.68 PRESSURE: 1818200 -11300.8 49.6691 124.338 49.6691 -11443.7 -169.531 128.074 -165.596 -14091.8 GPRESSURE: 1818200 539.545 -166.779 105.132 -167.251 358.066 -189.528 70.5491 -176.472 -2043.2 PRESSAVG: 1818200 825.697 -21.9802 102.618 -21.9802 523.699 -185.736 108.274 -177.28 -1329.77 GPRESSAVG: 1818200 830.215 -11.1808 101.177 -24.964 523.352 -180.375 90.0393 -179.123 -1322.21 ENERGY: 1818200 6372.1070 12309.4367 4973.4030 253.2665 -113503.8241 1233.9774 1.7146 0.0000 35414.0532 -52945.8657 310.2759 -88359.9189 -52758.2688 309.3687 -12278.7835 -381.8618 458099.1524 6.5406 10.4526 SMD 1818300 -16.7771 -3.49871 -13.4697 0 -0 230.917 PRESSURE: 1818300 -11687 -111.563 274.304 -111.563 -11419.1 -306.792 283.877 -311.207 -14203.5 GPRESSURE: 1818300 418.543 60.3548 241.154 91.8721 562.166 -130.739 285.336 -180.63 -1854.16 PRESSAVG: 1818300 638.672 15.8867 153.41 15.8867 653.818 -82.2881 159.062 -82.7282 -1333.65 GPRESSAVG: 1818300 642.538 0.252928 148.373 32.4859 657.686 -87.6467 152.052 -87.4098 -1337.11 ENERGY: 1818300 6435.1865 12192.9509 5037.2979 249.1095 -113237.3310 1177.9529 1.1318 0.0000 35267.2627 -52876.4387 308.9898 -88143.7014 -52691.9410 309.9121 -12436.5295 -291.1506 457504.6472 -13.7194 -12.2944 SMD 1818400 -16.6879 -4.17487 -12.7494 0 0 -19.6675 PRESSURE: 1818400 -11492 -320.064 108.78 -320.064 -11626.4 -24.9386 114.973 -30.7985 -13511.9 GPRESSURE: 1818400 859.693 -91.7801 142.496 -205.334 721.001 94.5332 277.97 121.597 -1374.68 PRESSAVG: 1818400 747.622 36.3535 100.697 36.3535 632.074 -42.7273 107.248 -48.1521 -1398.91 GPRESSAVG: 1818400 742.456 45.1279 99.8724 22.3917 637.403 -43.4082 121.753 -43.4492 -1393.9 ENERGY: 1818400 6466.2395 12163.6422 5021.4866 243.1405 -113671.1747 1286.9390 0.6839 0.0000 35522.4387 -52966.6043 311.2255 -88489.0430 -52786.5032 309.3756 -12210.0886 68.6721 456718.4695 -6.4053 -4.6805 SMD 1818500 -16.4003 -4.04232 -12.8543 0 -0 16.421 PRESSURE: 1818500 -11763.7 -403.365 162.137 -403.365 -11399.7 45.5986 166.81 34.0956 -13387.9 GPRESSURE: 1818500 818.116 37.4338 204.252 123.514 949.786 171.722 95.1859 -85.9276 -1076.21 PRESSAVG: 1818500 755.618 36.1496 81.374 36.1496 623.353 -44.4807 85.2288 -52.506 -1478.16 GPRESSAVG: 1818500 766.156 27.4658 86.561 57.2404 625.955 -35.6303 78.9425 -63.8563 -1482.5 ENERGY: 1818500 6485.8471 12299.7939 5027.6362 249.0498 -113903.9038 1490.7191 1.1181 0.0000 35353.4567 -52996.2830 309.7450 -88349.7396 -52807.5194 310.1292 -12183.7716 230.5628 456162.6234 -33.0635 -30.1292 SMD 1818600 -16.6755 -3.82101 -12.8602 0 -0 18.1272 PRESSURE: 1818600 -11870.7 -334.552 -42.0755 -334.552 -12086.5 -105.379 -35.8703 -107.533 -13356.4 GPRESSURE: 1818600 361.622 -88.8171 -103.03 -80.9462 451.19 56.9924 -18.6946 -51.6192 -1085.96 PRESSAVG: 1818600 655.077 22.6548 100.01 22.6548 701.467 -96.3219 103.643 -102.809 -1308.32 GPRESSAVG: 1818600 647.368 34.1733 98.2491 -3.69258 684.489 -103.089 102.951 -93.2644 -1308.5 ENERGY: 1818600 6612.9100 12185.9722 5039.4814 251.7047 -113617.7534 1391.9042 0.3176 0.0000 35042.4670 -53092.9963 307.0203 -88135.4633 -52913.9011 309.4922 -12437.8562 -91.0512 456529.0772 16.0744 7.7867 SMD 1818700 -16.5844 -4.08279 -13.0772 0 -0 93.1549 PRESSURE: 1818700 -11774.4 -337.838 233.085 -337.838 -12083.3 34.3689 230.238 35.3777 -13296.3 GPRESSURE: 1818700 446.962 -59.6813 403.739 -38.649 635.096 179.386 274.118 12.5532 -1160.23 PRESSAVG: 1818700 790.35 -73.9316 131.448 -73.9316 563.096 8.0766 135.178 5.39325 -1295.48 GPRESSAVG: 1818700 788.634 -78.2276 125.27 -66.811 569.883 8.77413 145.086 0.722467 -1295.54 ENERGY: 1818700 6496.9866 12252.5576 5008.4445 253.5634 -113747.7946 1510.3821 0.8859 0.0000 35198.6565 -53026.3180 308.3887 -88224.9745 -52844.7714 309.5216 -12384.6807 -26.0588 456631.8051 19.3229 20.9932 SMD 1818800 -16.6959 -4.21277 -12.4976 0 0 -108.514 PRESSURE: 1818800 -11180.5 -34.6314 -248.002 -34.6314 -11290.2 -104.618 -238.723 -94.9034 -13126.7 GPRESSURE: 1818800 983.476 121.141 -89.877 77.0563 913.799 -190.178 -125.114 89.6141 -921.302 PRESSAVG: 1818800 736.699 11.4469 131.236 11.4469 563.224 -36.165 134.548 -29.9007 -1353.28 GPRESSAVG: 1818800 735.708 5.82107 138.219 13.411 563.827 -36.6675 113.348 -28.3331 -1353.36 ENERGY: 1818800 6420.3743 12305.6967 5030.0135 232.4640 -113962.6411 1731.4243 1.6925 0.0000 35299.1884 -52941.7875 309.2695 -88240.9759 -52760.9100 309.1769 -11865.8193 325.3243 455110.7987 -17.7868 -17.9425 SMD 1818900 -16.9724 -4.45546 -12.062 0 0 -260.182 PRESSURE: 1818900 -11021.1 167.945 -145.74 167.945 -11438.7 298.168 -134.533 315.478 -13665.5 GPRESSURE: 1818900 1373.49 63.9518 52.0479 31.4946 713.652 78.6688 -89.432 158.407 -1452.01 PRESSAVG: 1818900 725.317 101.155 36.0961 101.155 644.661 -4.77721 45.9582 7.67249 -1341.29 GPRESSAVG: 1818900 722.265 98.9185 30.9767 95.858 636.553 -3.46244 65.2976 0.237 -1348.38 ENERGY: 1818900 6400.1415 12233.8862 5042.6300 234.3137 -113657.7135 1409.8972 3.1882 0.0000 35404.1466 -52929.5100 310.1891 -88333.6567 -52746.9990 310.6030 -12041.7740 211.7103 455513.1330 9.5619 3.4806 SMD 1819000 -17.0481 -4.41073 -12.1789 0 0 -219.925 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1819000 -11278.9 238.983 -297.159 238.983 -12174.3 204.528 -285.992 211.921 -14222.3 GPRESSURE: 1819000 814.507 181.162 -90.949 77.2482 148.538 246.694 -114.178 186.21 -1875.69 PRESSAVG: 1819000 819.62 172.558 158.399 172.558 498.113 -26.2525 171.84 -13.5118 -1356.36 GPRESSAVG: 1819000 819.791 171.213 157.935 176.383 511.279 -26.9243 163.401 -8.74723 -1353.7 TIMING: 1819000 CPU: 12833.5, 0.0229154/step Wall: 12833.5, 0.0229154/step, 34.6276 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1819000 6437.8809 12313.2625 5041.9607 276.8727 -113462.0482 1236.7958 1.1117 0.0000 35197.5265 -52956.6375 308.3788 -88154.1639 -52774.8345 309.6624 -12558.4854 -304.2151 455318.2267 -12.8752 -7.5425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1819000 WRITING COORDINATES TO DCD FILE AT STEP 1819000 WRITING COORDINATES TO RESTART FILE AT STEP 1819000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1819000 FINISHED WRITING RESTART VELOCITIES SMD 1819100 -16.9522 -4.71915 -12.4483 0 0 -126.711 PRESSURE: 1819100 -11106.7 219.487 -99.8777 219.487 -11503.1 -168.769 -90.7516 -161.009 -13219.1 GPRESSURE: 1819100 1054 225.915 -105.666 166.646 575.739 89.7894 -59.5136 274.137 -1155.04 PRESSAVG: 1819100 939.453 130.945 217.664 130.945 503.989 -32.3593 229.804 -27.6254 -1254.88 GPRESSAVG: 1819100 939.235 140.946 220.07 122.757 505.343 -23.7092 223.908 -22.4719 -1255.84 ENERGY: 1819100 6471.5191 12142.6824 5055.6185 239.5947 -113506.4843 1318.6001 1.5781 0.0000 35295.6862 -52981.2052 309.2389 -88276.8914 -52787.2432 309.1885 -11942.9710 158.2325 455977.0247 62.8553 62.9126 SMD 1819200 -16.6702 -4.51314 -12.6983 0 0 -40.1909 PRESSURE: 1819200 -11437.1 -31.8493 -4.64385 -31.8493 -11377.9 -192.797 5.9436 -184.033 -12768 GPRESSURE: 1819200 649.68 -83.8463 -10.268 -144.962 651.933 -52.0116 60.739 73.7037 -916.292 PRESSAVG: 1819200 784.328 18.9588 73.8445 18.9588 421.263 -14.3857 83.856 -5.38665 -1269.01 GPRESSAVG: 1819200 791.437 17.8495 68.4078 30.9929 409.835 -23.2756 92.6844 -6.19282 -1262.71 ENERGY: 1819200 6486.4730 12288.3467 4973.2826 242.9725 -113631.5574 1332.7838 1.8363 0.0000 35248.4741 -53057.3883 308.8252 -88305.8624 -52869.2951 309.5233 -11860.9913 128.4404 456646.3534 -21.1410 -20.4804 LDB: ============= START OF LOAD BALANCING ============== 12845.7 LDB: ============== END OF LOAD BALANCING =============== 12845.7 SMD 1819300 -16.5874 -4.43375 -12.9587 0 -0 49.9226 PRESSURE: 1819300 -11433.2 280.178 170.918 280.178 -12162.2 -560.926 172.051 -549.327 -12954.4 GPRESSURE: 1819300 720.679 222.51 147.848 188.711 368.208 -448.906 121.68 -266.164 -932.752 PRESSAVG: 1819300 741.722 30.8585 182.324 30.8585 423.061 -84 187.213 -70.1594 -1197.47 GPRESSAVG: 1819300 742.964 30.5218 176.063 31.1183 426.738 -88.3749 186.704 -72.9346 -1196.48 ENERGY: 1819300 6451.5254 12234.5984 4975.5201 240.4020 -113600.0520 1463.9771 2.2267 0.0000 35281.4511 -52950.3511 309.1141 -88231.8023 -52765.6390 309.5637 -12183.2771 52.0452 456713.9247 -10.8943 -8.9253 LDB: ============= START OF LOAD BALANCING ============== 12848 LDB: TIME 12848 LOAD: AVG 1.504 MAX 1.55044 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2214 LDB: TIME 12848 LOAD: AVG 1.504 MAX 1.55044 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2214 LDB: ============== END OF LOAD BALANCING =============== 12848 SMD 1819400 -16.8493 -3.91794 -13.1101 0 -0 102.154 PRESSURE: 1819400 -11398.3 259.707 357.455 259.707 -12177.3 35.5075 356.147 38.0667 -13392.8 GPRESSURE: 1819400 690.605 16.0729 333.149 248.436 460.365 37.3124 195.605 132.305 -1308.39 PRESSAVG: 1819400 722.393 130.894 238.771 130.894 529.057 -93.3904 240.223 -88.0141 -1201.13 GPRESSAVG: 1819400 721.55 133.919 243.607 127.596 536.068 -92.3045 244.217 -86.0183 -1206.48 ENERGY: 1819400 6475.9931 12397.3370 5018.2233 226.4573 -113687.4384 1355.9041 2.0725 0.0000 35298.2485 -52913.2027 309.2613 -88211.4512 -52729.1548 309.3904 -12322.8175 -52.4738 456337.8572 16.7746 17.0461 SMD 1819500 -16.7331 -3.93272 -12.6068 0 0 -73.0168 PRESSURE: 1819500 -11250.3 39.8515 517.787 39.8515 -11778.9 317.942 526.37 323.483 -12912.9 GPRESSURE: 1819500 860.941 44.9439 274.99 57.909 617.238 153.28 94.5236 225.483 -873.505 PRESSAVG: 1819500 749.699 90.2979 146.162 90.2979 508.984 -44.5026 148.611 -41.0047 -1233.47 GPRESSAVG: 1819500 749.119 90.4785 149.398 82.0512 504.147 -37.1392 144.168 -47.2028 -1236.16 ENERGY: 1819500 6424.5421 12472.8193 5011.1825 245.1584 -113768.8848 1442.0126 1.9726 0.0000 35375.3486 -52795.8488 309.9368 -88171.1974 -52608.0648 310.0126 -11980.6867 201.5579 456084.4887 8.4054 5.7014 SMD 1819600 -16.4383 -3.90621 -12.4189 0 0 -138.657 PRESSURE: 1819600 -11698.5 192.048 232.143 192.048 -11418.2 344.723 239.212 353.753 -13399.7 GPRESSURE: 1819600 427.98 27.2245 339.631 54.8382 499.237 147.777 47.4266 59.016 -1196.17 PRESSAVG: 1819600 616.701 -3.78441 138.059 -3.78441 632.317 14.2657 147.807 19.6284 -1220.18 GPRESSAVG: 1819600 613.289 -23.6174 145.538 6.33199 635.793 14.9747 151.868 5.86905 -1212.37 ENERGY: 1819600 6492.2164 12254.4322 4998.3953 267.5582 -113519.7330 1380.6112 1.3369 0.0000 35331.2521 -52793.9306 309.5505 -88125.1827 -52610.1168 310.2648 -12172.1295 -89.6509 456048.1307 9.6141 12.2380 SMD 1819700 -16.504 -4.05194 -12.7257 0 0 -32.4023 PRESSURE: 1819700 -11671.4 340.472 322.634 340.472 -11364.4 154.713 325.267 160.237 -13355.5 GPRESSURE: 1819700 353.209 172.165 248.31 287.058 585.451 56.4612 283.872 -92.5521 -1331.26 PRESSAVG: 1819700 683.311 29.0367 204.625 29.0367 584.519 -75.4794 208.844 -65.1801 -1298.22 GPRESSAVG: 1819700 689.264 45.5047 204.102 31.0734 586.822 -93.458 208.435 -44.7942 -1305.71 ENERGY: 1819700 6524.1043 12276.2875 5012.1587 243.2612 -113321.7859 1156.6900 1.7154 0.0000 35286.1164 -52821.4525 309.1550 -88107.5689 -52647.0241 310.5400 -12130.4421 -130.8674 455732.1147 -10.1317 -9.8752 SMD 1819800 -16.8307 -4.25329 -12.7392 0 0 -28.0866 PRESSURE: 1819800 -11602.2 188.13 415.962 188.13 -11323.6 49.817 419.254 56.7061 -13319.8 GPRESSURE: 1819800 735.997 212.542 269.846 48.6545 946.115 71.439 258.541 -34.0423 -973.43 PRESSAVG: 1819800 736.837 156.533 202.362 156.533 691.178 47.2885 204.148 53.642 -1320.68 GPRESSAVG: 1819800 731.598 159.426 196.408 148.852 689.177 63.537 199 48.1934 -1311.11 ENERGY: 1819800 6487.4084 12363.1634 5049.4964 260.0152 -113584.1932 1227.1690 0.8682 0.0000 35328.0234 -52868.0492 309.5222 -88196.0726 -52676.3215 309.5761 -12081.8760 236.2272 455734.5364 35.7787 36.5533 SMD 1819900 -17.5113 -4.23179 -12.8642 0 -0 15.0082 PRESSURE: 1819900 -11799 -44.3389 32.8278 -44.3389 -11283.8 -7.4829 37.8661 -1.69723 -12930.2 GPRESSURE: 1819900 698.694 -8.04821 79.2287 139.74 1128.94 57.3784 72.3541 151.117 -982.591 PRESSAVG: 1819900 580.367 50.2002 23.0772 50.2002 601.286 65.9431 28.7365 70.295 -1228.3 GPRESSAVG: 1819900 588.771 43.5593 21.9189 50.0337 601.872 61.0185 33.1671 71.478 -1234.23 ENERGY: 1819900 6460.2158 12411.3053 5031.7134 242.2906 -113606.9524 1401.9737 2.5316 0.0000 35129.7410 -52927.1811 307.7849 -88056.9221 -52738.7352 310.7502 -12004.3403 281.6807 454492.9063 -15.5480 -14.5306 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1820000 -17.826 -4.06191 -12.9849 0 -0 56.5806 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1820000 -11943.9 238.457 34.9589 238.457 -11850.6 -77.7745 34.6598 -86.1717 -12738.7 GPRESSURE: 1820000 447.777 222.305 78.6989 284.872 749.44 58.0347 88.1245 25.1236 -642.967 PRESSAVG: 1820000 472.887 117.797 61.2294 117.797 631.328 -77.156 63.1216 -77.5637 -1149.37 GPRESSAVG: 1820000 471.437 111.363 55.8745 109.619 636.192 -71.0759 67.3409 -77.6686 -1148.25 TIMING: 1820000 CPU: 12856.5, 0.0230527/step Wall: 12856.5, 0.0230527/step, 34.8287 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820000 6373.3128 12228.5661 5077.4902 249.4020 -113577.5062 1243.8025 1.0115 0.0000 35478.3429 -52925.5782 310.8392 -88403.9211 -52736.6510 309.7038 -12177.7335 184.7501 454150.8054 -15.0522 -13.5410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1820000 WRITING COORDINATES TO DCD FILE AT STEP 1820000 WRITING COORDINATES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART VELOCITIES SMD 1820100 -17.1662 -3.86875 -12.5965 0 0 -78.6919 PRESSURE: 1820100 -11517.4 261.578 476.271 261.578 -11307.2 -36.2355 480.981 -50.3045 -14043 GPRESSURE: 1820100 630.64 200.517 350.546 172.464 901.811 51.6624 313.714 139.861 -1601.54 PRESSAVG: 1820100 594.004 46.6047 80.8984 46.6047 757.974 1.80655 83.0427 -11.5901 -1206.45 GPRESSAVG: 1820100 593.669 52.9311 87.5075 45.42 747.689 -3.88763 82.9403 -8.98258 -1207.8 ENERGY: 1820100 6381.9473 12310.2934 5038.2415 248.3616 -113402.0988 1198.3440 1.5156 0.0000 35186.8531 -53036.5423 308.2853 -88223.3954 -52853.1119 309.9771 -12289.2233 -23.0287 454714.5582 48.5101 44.5187 SMD 1820200 -16.6945 -3.46246 -12.5818 0 0 -84.1405 PRESSURE: 1820200 -12098.8 423.161 537.998 423.161 -11804.1 -269.398 547.861 -281.312 -13269.9 GPRESSURE: 1820200 193.353 195.663 421.704 148.722 470.898 -188.563 396.311 -385.619 -1016.41 PRESSAVG: 1820200 503.352 118.819 91.9496 118.819 586.771 -47.4552 99.1378 -62.6479 -1137.33 GPRESSAVG: 1820200 497.005 126.24 87.5251 113.936 585.487 -55.9147 92.488 -74.1634 -1138.02 ENERGY: 1820200 6478.6327 12208.0020 4982.9390 251.9813 -113396.3597 1147.8816 2.3945 0.0000 35352.3095 -52972.2191 309.7349 -88324.5286 -52788.9212 308.8028 -12390.9380 -117.3859 455887.6873 -15.7368 -18.5104 SMD 1820300 -16.4104 -3.85427 -12.5577 0 0 -92.8746 PRESSURE: 1820300 -11669 495.785 60.7038 495.785 -11200.7 -197.718 75.0948 -207.094 -13546.2 GPRESSURE: 1820300 591.982 101.886 69.5927 368.084 597.932 -205.784 -16.5309 -21.1412 -1779.13 PRESSAVG: 1820300 646.175 168.299 129.87 168.299 718.811 -119.463 140.639 -127.966 -1265.4 GPRESSAVG: 1820300 645.178 152.078 133.614 183.157 721.42 -113.635 144.794 -122.528 -1267.59 ENERGY: 1820300 6524.9074 12240.1305 5074.2794 259.0066 -112976.1586 1099.4316 2.1559 0.0000 34870.2295 -52906.0177 305.5113 -87776.2472 -52729.9351 309.1801 -12138.6319 -196.4053 457093.2410 33.1938 33.0025 SMD 1820400 -16.7208 -4.27482 -12.9679 0 -0 49.2808 PRESSURE: 1820400 -11797.9 59.442 -86.2188 59.442 -11161.9 -200.653 -77.3788 -211.699 -13695 GPRESSURE: 1820400 615.084 -19.3336 64.5537 -58.7653 827.201 -15.8217 -18.2771 -139.958 -1438.59 PRESSAVG: 1820400 628.496 115.536 45.5989 115.536 693.819 -71.6719 57.1758 -83.7639 -1258.05 GPRESSAVG: 1820400 633.235 123.208 45.8375 103.545 694.409 -65.8727 61.5172 -86.4048 -1253.81 ENERGY: 1820400 6452.5245 12224.5259 4999.5793 257.3656 -113782.9722 1490.3536 1.6953 0.0000 35309.5684 -53047.3596 309.3605 -88356.9280 -52859.1547 308.9548 -12218.2433 1.2324 455559.4442 21.4232 24.6108 SMD 1820500 -16.7775 -4.65825 -12.899 0 -0 25.0042 PRESSURE: 1820500 -11626.6 -103.574 -15.4858 -103.574 -11297.7 -217.049 0.728635 -219.208 -12908.8 GPRESSURE: 1820500 643.647 0.402261 -97.3005 -128.657 590.059 -98.88 107.304 -168.445 -1118.7 PRESSAVG: 1820500 571.57 43.4224 11.7208 43.4224 733.547 -99.6212 22.8075 -105.729 -1373.95 GPRESSAVG: 1820500 581.179 52.8186 17.5964 56.6558 729.906 -97.9717 16.4662 -109.444 -1375.66 ENERGY: 1820500 6418.7872 12222.1179 5031.1031 250.2590 -113489.1751 1303.1890 1.8694 0.0000 35138.7493 -53123.1003 307.8639 -88261.8496 -52928.0843 309.0220 -11944.3262 38.3367 455913.4869 -22.9451 -21.5238 SMD 1820600 -16.4155 -4.48988 -12.8977 0 -0 24.2138 PRESSURE: 1820600 -10939.2 -1.36395 249.824 -1.36395 -11535.6 -98.8906 257.234 -98.8015 -12923.9 GPRESSURE: 1820600 951.564 -170.552 -45.2763 -164.264 585.701 56.9128 19.2118 -21.7023 -1156.27 PRESSAVG: 1820600 693.204 -9.4534 13.4071 -9.4534 577.331 -151.754 25.4848 -151.245 -1271.07 GPRESSAVG: 1820600 695.144 -23.3473 8.86542 -16.5729 579.038 -154.138 20.3783 -151.183 -1271.88 ENERGY: 1820600 6423.2899 12107.0886 4968.3140 240.2281 -113446.8447 1440.4604 0.9079 0.0000 35136.5922 -53129.9635 307.8450 -88266.5557 -52945.0754 309.2019 -11799.6083 126.9990 456054.8313 -0.1777 0.7685 SMD 1820700 -16.924 -4.0722 -12.7116 0 0 -40.7996 PRESSURE: 1820700 -11600.2 92.5354 136.062 92.5354 -12055.4 -212.123 140.943 -212.037 -13278.7 GPRESSURE: 1820700 501.173 -208.327 57.5518 -82.3208 352.504 -100.269 92.7905 -126.773 -1341.04 PRESSAVG: 1820700 702.563 54.66 81.7468 54.66 642.539 -91.5407 87.913 -88.3946 -1335.32 GPRESSAVG: 1820700 701.355 70.2786 77.6019 60.6401 645.323 -98.3434 93.4455 -82.6822 -1323.57 ENERGY: 1820700 6426.6031 12265.0610 5038.1885 233.7731 -113515.3385 1308.1683 0.8615 0.0000 35061.7191 -53180.9638 307.1890 -88242.6829 -52991.7700 309.1297 -12311.4416 -162.4530 455900.9343 3.2613 7.7014 SMD 1820800 -17.4152 -3.41195 -12.7994 0 0 -10.6189 PRESSURE: 1820800 -11688.8 57.4823 -117.096 57.4823 -12134.3 30.2428 -116.518 25.115 -13016.6 GPRESSURE: 1820800 538.602 17.721 50.3067 -42.713 533.895 -20.5971 -167.464 -27.1157 -1105.53 PRESSAVG: 1820800 686.312 85.7341 63.9385 85.7341 489.606 -86.7809 64.2722 -86.4444 -1241.46 GPRESSAVG: 1820800 683.705 82.4563 70.9793 86.6399 500.75 -80.0935 60.2025 -89.4212 -1253.74 ENERGY: 1820800 6388.5018 12344.1994 5101.3418 233.6635 -113369.3965 1049.5829 1.2129 0.0000 35131.3620 -53119.5322 307.7991 -88250.8943 -52927.5933 308.9216 -12279.9144 -11.0105 456943.5834 -21.8483 -23.0945 SMD 1820900 -17.4993 -3.34968 -12.3898 0 0 -153.27 PRESSURE: 1820900 -11359.4 -78.5284 -53.2772 -78.5284 -11522 2.24253 -44.6057 6.16352 -13207.5 GPRESSURE: 1820900 942.263 -110.27 -106.902 87.3836 825.02 -242.703 70.1969 96.3504 -941.067 PRESSAVG: 1820900 768.839 28.8356 121.18 28.8356 517.114 -60.006 125.478 -59.6173 -1210.85 GPRESSAVG: 1820900 759.005 20.3041 120.255 34.6964 500.265 -59.5771 128.39 -66.8902 -1199.35 ENERGY: 1820900 6457.7891 12085.4283 5091.3394 223.2531 -113562.3677 1488.1547 1.7989 0.0000 35198.9339 -53015.6702 308.3912 -88214.6041 -52830.5888 308.5839 -12029.6609 275.4053 456502.3760 25.0350 19.9746 SMD 1821000 -17.1839 -3.88728 -12.7909 0 0 -14.277 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1821000 -11657.7 299.396 453.917 299.396 -12389.1 -108.754 459.11 -102.892 -13021.9 GPRESSURE: 1821000 370.046 289.615 323.1 305.881 58.3242 -243.644 330.977 -20.6211 -1088.5 PRESSAVG: 1821000 593.524 104.886 46.0316 104.886 467.408 24.9778 53.5011 29.3823 -1146.95 GPRESSAVG: 1821000 597.488 111.274 37.3487 105.907 473.017 17.4963 47.0321 50.2612 -1149.7 TIMING: 1821000 CPU: 12879.5, 0.0229223/step Wall: 12879.5, 0.0229223/step, 34.6254 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1821000 6458.9410 12142.4590 5057.3508 232.9590 -113164.0591 1099.8203 2.2304 0.0000 35055.4333 -53114.8652 307.1339 -88170.2985 -52933.4965 309.1757 -12356.2164 -220.0435 457222.6682 -28.6714 -26.3968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1821000 WRITING COORDINATES TO DCD FILE AT STEP 1821000 WRITING COORDINATES TO RESTART FILE AT STEP 1821000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1821000 FINISHED WRITING RESTART VELOCITIES SMD 1821100 -16.6998 -3.903 -13.5178 0 -0 237.898 PRESSURE: 1821100 -11712.2 247.961 -235.65 247.961 -11356.9 231.364 -238.987 230.282 -12564 GPRESSURE: 1821100 574.746 -27.9751 -272.289 161.66 939.899 169.756 -77.4808 42.0512 -583.08 PRESSAVG: 1821100 572.864 65.0136 22.7011 65.0136 485.622 -124.522 24.2127 -123.263 -952.981 GPRESSAVG: 1821100 571.097 65.5388 24.2701 55.6464 491.116 -117.242 36.8071 -125.024 -955.949 ENERGY: 1821100 6296.1341 12205.1969 5015.7294 238.0259 -113255.1523 1214.7141 1.6595 0.0000 35148.6936 -53134.9987 307.9510 -88283.6923 -52949.6196 308.2595 -11877.6947 310.5216 456654.8174 35.1680 35.4211 SMD 1821200 -16.5089 -3.70346 -13.1709 0 -0 117.037 PRESSURE: 1821200 -11829.6 -72.3192 448.184 -72.3192 -11703 -74.4436 442.282 -67.8402 -13402.8 GPRESSURE: 1821200 277.544 38.7177 288.752 66.6668 674.668 -283.529 103.506 -278.204 -1265.61 PRESSAVG: 1821200 520.468 103.067 69.1079 103.067 407.779 33.077 61.8634 34.5187 -985.522 GPRESSAVG: 1821200 518.621 95.3743 63.6517 107.249 402.877 13.0118 64.2029 18.7277 -985.728 ENERGY: 1821200 6348.8762 12246.1714 5041.1770 244.6076 -113374.1619 1293.3263 1.5617 0.0000 35086.8441 -53111.5977 307.4091 -88198.4418 -52916.7206 308.4339 -12311.7721 -104.4653 455887.2831 -19.0916 -21.4100 SMD 1821300 -17.0978 -3.40016 -13.2456 0 -0 142.629 PRESSURE: 1821300 -11267.4 -220.758 296.557 -220.758 -11633 -21.387 295.381 -10.5471 -13045.7 GPRESSURE: 1821300 831.263 -88.0414 223.54 33.2293 708.769 -74.628 76.6223 -2.9829 -1018.35 PRESSAVG: 1821300 514.835 47.543 75.2734 47.543 496.85 -120.955 73.0416 -115.362 -1113.52 GPRESSAVG: 1821300 525.975 54.3312 79.4777 48.6466 490.669 -98.6482 57.5846 -103.283 -1115.71 ENERGY: 1821300 6199.7823 12234.7273 5029.3164 260.5053 -113477.2395 1370.2069 1.2483 0.0000 35232.5669 -53148.8860 308.6858 -88381.4529 -52961.8051 308.7101 -11982.0458 173.8946 456131.3007 -33.9445 -33.0214 SMD 1821400 -17.9344 -4.08894 -13.2551 0 -0 145.603 PRESSURE: 1821400 -11073.5 -0.424644 188.789 -0.424644 -12050.8 -74.7427 189.147 -64.1354 -12981 GPRESSURE: 1821400 862.809 213.058 306.208 114.793 335.171 -26.8927 340.456 -103.702 -1291.66 PRESSAVG: 1821400 738.107 71.1024 72.5811 71.1024 421.378 -75.8497 73.3881 -61.5328 -1169.69 GPRESSAVG: 1821400 730.817 71.643 68.4242 77.7598 425.59 -84.0655 81.0989 -54.4376 -1178.18 ENERGY: 1821400 6383.3535 12190.6772 4988.1351 252.2810 -113336.2306 1253.4212 1.2822 0.0000 35172.7173 -53094.3630 308.1615 -88267.0803 -52908.6554 308.3340 -12035.0958 -31.2278 456148.8953 -3.4018 -7.2582 SMD 1821500 -17.8935 -4.08075 -12.6701 0 0 -57.9838 PRESSURE: 1821500 -11781.6 59.6205 -128.01 59.6205 -11535 109.045 -123.999 109.988 -13480.1 GPRESSURE: 1821500 534.496 110.265 58.3771 74.946 604.951 -9.41184 -144.446 54.3049 -1303.08 PRESSAVG: 1821500 782.64 -26.705 77.0533 -26.705 401.881 -15.0251 84.7283 -14.1347 -1212.5 GPRESSAVG: 1821500 785.174 -19.4962 89.4501 -40.414 401.302 -19.1832 86.6092 -26.5124 -1204.6 ENERGY: 1821500 6357.8954 12164.9110 4974.9902 254.5708 -113491.2110 1402.6051 2.9059 0.0000 35158.6641 -53174.6685 308.0383 -88333.3326 -52988.0890 308.4478 -12265.5653 -54.5438 456490.4136 -9.3261 -6.0417 SMD 1821600 -17.0082 -3.14889 -12.4435 0 0 -137.045 PRESSURE: 1821600 -11247.4 232.608 82.0473 232.608 -11154.3 -121.96 89.3403 -130.935 -12308 GPRESSURE: 1821600 1107.04 353.54 106.247 305.583 1030.46 -154.079 -93.4865 -313.294 -297.312 PRESSAVG: 1821600 612.626 -5.08475 83.4417 -5.08475 469.358 -21.4897 89.1879 -24.9935 -1115.44 GPRESSAVG: 1821600 616.548 -15.8853 67.3272 -3.42834 463.22 -13.1432 88.6992 -25.3826 -1109.9 ENERGY: 1821600 6335.1619 12136.0583 4993.1067 239.9210 -113845.1162 1785.3911 0.6595 0.0000 35245.5431 -53109.2744 308.7995 -88354.8175 -52917.8069 308.4735 -11569.8801 613.3979 456558.4332 -11.1519 -10.0457 SMD 1821700 -16.9904 -3.26805 -12.9679 0 -0 44.7836 PRESSURE: 1821700 -11828.9 260.804 310.237 260.804 -11687.9 -120.355 316.447 -115.203 -13471.4 GPRESSURE: 1821700 412.256 189.002 86.3054 100.146 268.451 -2.30752 109.822 33.2853 -1405.8 PRESSAVG: 1821700 665.582 62.72 152.523 62.72 458.344 -82.7493 159.994 -84.9973 -1093.17 GPRESSAVG: 1821700 655.01 66.5588 157.39 63.1349 465.357 -80.3347 152.673 -85.1897 -1096.45 ENERGY: 1821700 6491.5724 12246.9554 5020.2965 243.3599 -113581.5231 1350.9856 1.6297 0.0000 35131.4052 -53095.3182 307.7995 -88226.7235 -52909.2614 308.4536 -12329.3965 -241.6985 458008.4240 10.2534 7.9718 SMD 1821800 -17.9608 -3.65228 -13.4415 0 -0 208.947 PRESSURE: 1821800 -11522.1 -7.80742 202.603 -7.80742 -11811.1 -268.914 223.817 -266.649 -13284.2 GPRESSURE: 1821800 826.278 -52.3189 57.6346 -97.3366 225.813 -125.437 -74.4857 10.4165 -1562.44 PRESSAVG: 1821800 644.471 12.1758 -2.40646 12.1758 464.747 -51.0658 5.38657 -45.3618 -1125.71 GPRESSAVG: 1821800 648.766 20.8464 7.09702 22.6494 462.848 -52.8147 15.6723 -45.6264 -1119.44 ENERGY: 1821800 6475.3720 12098.9363 4987.7211 246.9372 -113517.4115 1493.5890 1.5029 0.0000 35067.1652 -53146.1877 307.2367 -88213.3530 -52962.7924 308.7653 -12205.7778 -170.1171 458755.5643 -5.4973 -2.6101 SMD 1821900 -17.8923 -3.90375 -13.4052 0 -0 195.988 PRESSURE: 1821900 -11030.4 429.834 30.9254 429.834 -11587.5 180.001 32.9443 183.196 -13322 GPRESSURE: 1821900 1070.3 93.1376 143.344 353.4 531.029 126.084 21.9573 50.8569 -1501.19 PRESSAVG: 1821900 795.121 8.26353 32.5327 8.26353 390.674 -100.351 39.1259 -97.0115 -1235.16 GPRESSAVG: 1821900 781.976 0.679427 35.1187 1.73197 402.234 -117.088 42.3029 -86.849 -1240.43 ENERGY: 1821900 6373.0320 12315.1461 4949.8646 254.3366 -113347.9241 1420.6161 4.1962 0.0000 34898.4309 -53132.3018 305.7583 -88030.7326 -52949.6627 307.7886 -11979.9680 33.3808 458530.0755 -16.4534 -18.7400 SMD 1822000 -17.2727 -3.17402 -13.1979 0 -0 123.622 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1822000 -11507 218.246 53.9925 218.246 -11011.9 -63.48 56.1682 -66.8212 -13166.8 GPRESSURE: 1822000 666.036 -108.344 45.5178 76.9682 849.925 -107.742 48.5615 -225.379 -1284.98 PRESSAVG: 1822000 674.23 105.683 -4.00319 105.683 497.787 6.60315 -2.78072 8.80953 -1222.07 GPRESSAVG: 1822000 688.619 101.17 -12.1773 105.382 486.878 15.7168 -7.2887 -0.677545 -1213.99 TIMING: 1822000 CPU: 12902.3, 0.02284/step Wall: 12902.3, 0.02284/step, 34.4948 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1822000 6338.6615 12266.5427 5002.8957 245.8958 -113595.1201 1450.8363 3.2245 0.0000 35102.2196 -53184.8440 307.5438 -88287.0637 -53004.7689 308.3988 -11895.2290 76.9942 458367.8766 -16.6844 -12.8323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1822000 WRITING COORDINATES TO DCD FILE AT STEP 1822000 WRITING COORDINATES TO RESTART FILE AT STEP 1822000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1822000 FINISHED WRITING RESTART VELOCITIES SMD 1822100 -16.9099 -2.65576 -13.2851 0 -0 153.571 PRESSURE: 1822100 -11209.7 -132.454 52.0224 -132.454 -11651.8 -378.935 55.0634 -387.484 -13309.3 GPRESSURE: 1822100 944.702 -6.13046 181.456 -175.091 473.177 -145.964 0.937209 -216.015 -1277.26 PRESSAVG: 1822100 634.531 -12.5507 67.2141 -12.5507 530.154 -97.0043 72.5428 -101.478 -1201.37 GPRESSAVG: 1822100 638.135 -7.91152 75.6328 -17.42 528.818 -88.6055 62.96 -94.9696 -1209 ENERGY: 1822100 6404.6761 12216.1906 5029.0434 242.1530 -113529.6367 1503.4598 0.8684 0.0000 34876.7229 -53256.5226 305.5682 -88133.2454 -53075.8882 307.8529 -12056.9417 46.8723 458156.0535 -12.2274 -14.0163 SMD 1822200 -16.4462 -2.71121 -13.3461 0 -0 174.442 PRESSURE: 1822200 -11075.2 12.0162 46.1253 12.0162 -11720.1 -157.74 59.3461 -169.636 -13568.3 GPRESSURE: 1822200 1009.99 7.17612 62.1588 -25.2937 734.933 6.60772 -62.1177 -149.98 -1149.38 PRESSAVG: 1822200 787.651 -3.78529 89.3728 -3.78529 400.621 -56.4275 97.6135 -68.1436 -1146 GPRESSAVG: 1822200 773.802 8.29573 76.2026 -6.81886 408.314 -61.0417 103.407 -67.4305 -1142.7 ENERGY: 1822200 6361.5345 12113.1784 5023.2902 231.7312 -113714.8229 1559.5034 3.4700 0.0000 35234.8429 -53187.2723 308.7058 -88422.1152 -53005.1346 308.1407 -12121.2111 198.5145 456918.9615 14.0904 13.1396 SMD 1822300 -16.6487 -2.93655 -13.5173 0 -0 233.555 PRESSURE: 1822300 -11567.9 28.7889 -117.96 28.7889 -11846.3 -138.707 -110.04 -141.558 -13186.6 GPRESSURE: 1822300 461.444 170.522 -126.86 -150.483 502.914 -95.1182 -44.7588 -11.0153 -1146.64 PRESSAVG: 1822300 643.929 98.9819 44.3174 98.9819 524.057 -41.0194 54.8701 -49.4961 -1089.17 GPRESSAVG: 1822300 650.861 95.1317 55.6926 106.85 519.333 -40.5079 53.1781 -39.1326 -1088.92 ENERGY: 1822300 6301.7445 12281.3143 4985.2575 243.5605 -113477.4476 1425.0607 2.1899 0.0000 35036.8390 -53201.4811 306.9710 -88238.3201 -53019.0683 308.8548 -12200.2718 -60.7611 457253.8567 26.2724 27.0913 SMD 1822400 -17.1212 -3.04833 -12.9036 0 -0 20.0127 PRESSURE: 1822400 -11463.6 59.3561 123.349 59.3561 -12026.1 -30.7291 124.729 -27.4373 -13420 GPRESSURE: 1822400 939.532 -27.8445 -32.3951 -131.542 515.758 45.778 92.0205 -51.8931 -1002.28 PRESSAVG: 1822400 726.097 21.3976 17.2379 21.3976 428.227 -2.01047 23.2738 -0.542309 -1130.72 GPRESSAVG: 1822400 729.407 12.5667 16.4602 16.6629 436.132 2.88473 17.2153 -6.11471 -1138.8 ENERGY: 1822400 6407.0361 12131.7817 5056.0126 248.2368 -113892.1154 1636.8054 0.8360 0.0000 35168.2974 -53243.1094 308.1227 -88411.4068 -53060.4051 307.8563 -12303.1952 151.0037 455654.4307 7.8674 8.9140 SMD 1822500 -17.5688 -3.00968 -12.7915 0 0 -19.2718 PRESSURE: 1822500 -11715.2 81.0033 575.005 81.0033 -11648.1 -117.231 581.249 -111.861 -13497.1 GPRESSURE: 1822500 539.082 66.0892 524.015 -28.3698 715.387 -108.084 141.169 51.89 -1184.15 PRESSAVG: 1822500 724.142 22.5617 56.7245 22.5617 558.559 22.3597 58.5708 26.7338 -1308.72 GPRESSAVG: 1822500 734.836 32.8941 50.6334 26.9076 551.312 18.6125 66.8087 31.5852 -1303.66 ENERGY: 1822500 6463.1453 12180.9335 5046.4357 248.0144 -113415.0577 1125.8894 1.3817 0.0000 35084.9184 -53264.3392 307.3922 -88349.2577 -53083.1992 309.0672 -12286.8098 23.4384 456785.6032 -8.6739 -5.8385 SMD 1822600 -17.2841 -3.10792 -12.8152 0 0 -11.4048 PRESSURE: 1822600 -11979.8 -69.3414 342.051 -69.3414 -11853.2 -146.378 340.988 -134.986 -13956.5 GPRESSURE: 1822600 154.39 89.9918 142.891 -111.783 397.605 -36.5989 232.133 117.738 -1727.32 PRESSAVG: 1822600 630.298 -12.7607 86.6842 -12.7607 583.787 1.59268 86.8771 11.6502 -1231.67 GPRESSAVG: 1822600 614.647 -27.6554 78.3995 -7.58896 585.021 7.63683 83.5328 0.351325 -1234.61 ENERGY: 1822600 6367.8961 12324.5191 5016.5182 243.4885 -113711.9139 1313.6481 2.0045 0.0000 35229.4490 -53214.3904 308.6585 -88443.8394 -53027.8257 308.7906 -12596.5147 -391.7734 456494.4113 -5.8624 -11.6459 SMD 1822700 -17.3915 -3.55275 -13.0002 0 -0 52.5304 PRESSURE: 1822700 -11222.6 328.15 147.56 328.15 -11300.1 253.056 147.819 264.563 -12926.5 GPRESSURE: 1822700 754.502 30.4234 97.9229 100.323 1022.19 124.614 112.638 141.626 -811.641 PRESSAVG: 1822700 701.869 13.3814 115.602 13.3814 587.115 -9.79444 116.075 1.73649 -1240.02 GPRESSAVG: 1822700 707.286 17.2299 117.78 3.04268 584.459 -17.8855 115.473 3.35502 -1245.75 ENERGY: 1822700 6322.7558 12271.6504 5013.0161 238.9721 -113311.8530 1308.0361 1.5098 0.0000 34973.4698 -53182.4429 306.4158 -88155.9127 -52996.7900 308.7067 -11816.3908 321.6845 458008.1497 16.3224 15.3300 SMD 1822800 -17.3485 -3.50034 -12.989 0 -0 48.2803 PRESSURE: 1822800 -11575.4 275.743 236.645 275.743 -12122.2 5.54422 233.831 11.5255 -13650.1 GPRESSURE: 1822800 339.319 298.865 145.004 173.863 117.371 -63.9851 110.786 52.9469 -1479.1 PRESSAVG: 1822800 674.232 132.632 84.9807 132.632 370.479 60.4628 83.3957 67.7705 -1157.66 GPRESSAVG: 1822800 669.197 128.639 88.8598 135.589 375.202 65.3072 84.7895 63.3662 -1152 ENERGY: 1822800 6500.7327 12301.2191 5027.6352 235.6392 -113359.0332 1083.3464 0.5470 0.0000 35010.7579 -53199.1558 306.7425 -88209.9136 -53020.0112 308.0936 -12449.2378 -340.8020 458183.3437 -37.6480 -35.8676 SMD 1822900 -17.1244 -3.57877 -12.8985 0 -0 16.4978 PRESSURE: 1822900 -11719.3 170.599 211.596 170.599 -11054.6 -140.776 208.345 -136.905 -13161.3 GPRESSURE: 1822900 604.719 43.1135 131.286 -21.0469 781.54 -62.4645 149.28 -95.3356 -759.574 PRESSAVG: 1822900 728.89 0.713094 70.3719 0.713094 429.524 59.3747 66.409 67.3209 -1108.72 GPRESSAVG: 1822900 725.274 1.78511 78.4083 2.25124 429.151 63.3479 62.4612 71.3267 -1100.49 ENERGY: 1822900 6387.7848 12118.7727 5044.4255 261.0330 -113530.3985 1350.4580 0.8011 0.0000 35107.8545 -53259.2688 307.5932 -88367.1233 -53068.8338 308.3248 -11978.3873 208.8949 456889.2181 16.5653 17.9786 SMD 1823000 -17.006 -3.40764 -12.9614 0 -0 38.0214 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1823000 -11642.7 177.232 235.322 177.232 -12229.4 -100.112 233.019 -100.768 -13333.5 GPRESSURE: 1823000 493.146 115.086 198.118 185.254 -24.6615 -218.215 204.125 -139.416 -1225.44 PRESSAVG: 1823000 628.471 62.7952 64.1242 62.7952 535.322 -38.9679 61.9861 -37.8379 -1128.37 GPRESSAVG: 1823000 634.926 59.5231 62.0505 67.8075 530.693 -53.4312 63.8221 -26.8363 -1133.97 TIMING: 1823000 CPU: 12925.2, 0.0229374/step Wall: 12925.2, 0.0229374/step, 34.6355 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1823000 6418.3020 12161.1450 5040.1808 267.9915 -113516.6663 1140.1011 0.6250 0.0000 35265.6515 -53222.6693 308.9757 -88488.3208 -53041.9366 308.4907 -12401.8766 -252.3193 457332.9809 11.8065 10.5509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1823000 WRITING COORDINATES TO DCD FILE AT STEP 1823000 WRITING COORDINATES TO RESTART FILE AT STEP 1823000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1823000 FINISHED WRITING RESTART VELOCITIES SMD 1823100 -17.107 -3.30155 -13.2665 0 -0 143.651 PRESSURE: 1823100 -11087.3 -82.7041 -19.9818 -82.7041 -12097.2 128.281 -25.6017 124.968 -13297.6 GPRESSURE: 1823100 977.294 -104.776 47.4746 111.273 374.236 85.5316 4.76632 149.083 -1134.84 PRESSAVG: 1823100 720.348 32.9787 25.5712 32.9787 418.907 -83.5626 18.2273 -85.8559 -1267.01 GPRESSAVG: 1823100 721.064 41.4797 29.3182 29.5234 429.324 -87.4337 17.3884 -94.9169 -1264.52 ENERGY: 1823100 6478.8085 12226.3368 5009.4940 257.3485 -113573.5844 1270.8278 1.6976 0.0000 35082.9576 -53246.1136 307.3751 -88329.0711 -53063.3887 308.0138 -12160.7053 72.2316 456488.5206 -42.5841 -38.0431 SMD 1823200 -17.2119 -2.87832 -13.2403 0 -0 134.208 PRESSURE: 1823200 -11463.7 92.5655 -137.802 92.5655 -11608.4 -160.769 -132.97 -156.744 -13409.3 GPRESSURE: 1823200 703.527 -64.5252 -20.9234 190.434 626.84 -219.556 17.3914 -278.289 -1212.99 PRESSAVG: 1823200 757.926 17.4852 43.3511 17.4852 627.388 -58.6568 44.0841 -57.1931 -1329.96 GPRESSAVG: 1823200 751.433 12.9751 37.742 15.1803 619.785 -42.6434 45.8136 -68.6979 -1324.17 ENERGY: 1823200 6448.5540 12145.6120 4961.4879 254.7318 -113378.7752 1181.9967 1.2298 0.0000 35173.2755 -53211.8875 308.1664 -88385.1630 -53026.1137 308.6574 -12160.4784 39.1243 456235.8388 18.4501 15.6829 LDB: ============= START OF LOAD BALANCING ============== 12937.4 LDB: ============== END OF LOAD BALANCING =============== 12937.4 SMD 1823300 -17.257 -3.00552 -13.0606 0 -0 71.4163 PRESSURE: 1823300 -11733.6 268.147 -369.777 268.147 -11515.1 72.8075 -362.56 69.949 -13198.4 GPRESSURE: 1823300 657.184 134.695 -296.692 162.915 774.054 -60.1539 -302.648 -153.952 -1158.17 PRESSAVG: 1823300 752.016 51.9948 -105.419 51.9948 576.773 -65.0029 -101.582 -62.4754 -1363.16 GPRESSAVG: 1823300 755.47 47.8246 -102.811 49.5179 568.379 -66.08 -105.863 -63.7262 -1365.85 ENERGY: 1823300 6390.6308 12249.8116 5016.3193 240.6338 -113862.9491 1303.5094 0.5689 0.0000 35425.2548 -53236.2205 310.3740 -88661.4753 -53054.4727 308.8398 -12149.0385 91.0237 455476.0958 -11.4565 -14.0017 LDB: ============= START OF LOAD BALANCING ============== 12939.7 LDB: TIME 12939.7 LOAD: AVG 1.50371 MAX 1.55114 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2209 LDB: TIME 12939.7 LOAD: AVG 1.50371 MAX 1.55114 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2209 LDB: ============== END OF LOAD BALANCING =============== 12939.7 SMD 1823400 -17.3421 -2.60819 -12.9361 0 -0 27.8291 PRESSURE: 1823400 -11272.9 319.86 -331.987 319.86 -11643.9 -214.458 -313.602 -218.615 -13563.6 GPRESSURE: 1823400 922.932 220.695 -186.634 145.182 451.337 -140.082 -152.588 -162.491 -1479.9 PRESSAVG: 1823400 722.362 116.827 -96.0604 116.827 468.712 -98.283 -85.4689 -101.985 -1194.47 GPRESSAVG: 1823400 725.804 118.522 -85.4639 114.669 469.561 -103.336 -81.8368 -89.2177 -1202.22 ENERGY: 1823400 6289.5690 12362.7440 4954.0237 269.4909 -113476.1410 1212.7389 0.7203 0.0000 35182.3920 -53204.4623 308.2462 -88386.8543 -53016.8471 309.6147 -12160.1462 -35.2095 455984.8926 -1.1316 -2.2834 SMD 1823500 -17.0948 -3.08383 -13.2351 0 -0 131.36 PRESSURE: 1823500 -11423.7 -70.6101 10.1755 -70.6101 -11937.7 29.3437 13.7787 39.1435 -13444.6 GPRESSURE: 1823500 708.05 -76.4321 -110.947 -180.858 443.731 193.046 41.4638 192.833 -1325.79 PRESSAVG: 1823500 769.404 94.0025 -52.252 94.0025 412.339 -15.1217 -46.0476 -11.227 -1237.78 GPRESSAVG: 1823500 768.401 93.8845 -66.8727 92.8057 414.945 -0.820685 -39.1786 -7.02726 -1242.05 ENERGY: 1823500 6491.1976 12132.4186 4946.0909 254.7605 -113369.2713 1182.5196 1.2869 0.0000 35195.3300 -53165.6671 308.3596 -88360.9971 -52983.3481 308.7051 -12268.6876 -58.0018 456075.3581 -18.6781 -19.5692 SMD 1823600 -17.2587 -2.89739 -13.2751 0 -0 144.89 PRESSURE: 1823600 -10666.2 69.3257 310.587 69.3257 -11355.2 -401.659 312.341 -393.382 -12847.6 GPRESSURE: 1823600 1412.29 145.992 267.938 1.16426 887.441 -220.381 165.948 -389.531 -869.719 PRESSAVG: 1823600 694.239 128.213 4.48705 128.213 482.553 -147.486 5.62103 -140.544 -1240.47 GPRESSAVG: 1823600 694.092 134.48 5.49503 125.084 482.699 -158.592 4.97889 -137.134 -1232.21 ENERGY: 1823600 6310.2354 12457.5367 5003.5878 248.4149 -113894.8191 1539.7725 0.5231 0.0000 35199.8316 -53134.9172 308.3990 -88334.7488 -52950.1062 308.8692 -11622.9857 476.6715 456342.1612 -21.2260 -18.4717 SMD 1823700 -17.1548 -3.03684 -13.1145 0 -0 88.7551 PRESSURE: 1823700 -11542.5 337.698 -158.079 337.698 -11424.3 -192.473 -153.385 -191.993 -13407.5 GPRESSURE: 1823700 639.252 244.526 -66.7436 385.801 681.015 -73.4824 -347.585 17.4551 -1488.82 PRESSAVG: 1823700 617.064 106.13 114.528 106.13 621.553 -62.774 118.354 -58.1347 -1219.04 GPRESSAVG: 1823700 625.773 108.586 120.238 114.732 621.088 -62.4293 108.479 -64.4112 -1216.19 ENERGY: 1823700 6391.3753 11994.5851 5062.4353 258.3123 -113347.8815 1233.1151 1.0634 0.0000 35355.9563 -53051.0387 309.7669 -88406.9950 -52859.1958 308.9831 -12124.7741 -56.1856 457699.4630 6.5249 10.2232 SMD 1823800 -16.9147 -3.99921 -13.1063 0 -0 85.5591 PRESSURE: 1823800 -11807.4 53.1064 -130.086 53.1064 -11830.5 -369.056 -125.125 -370.939 -13185 GPRESSURE: 1823800 642.183 47.4275 -207.217 53.9553 669.369 -71.1706 -197.025 -178.665 -1237.5 PRESSAVG: 1823800 519.36 95.7974 76.5331 95.7974 743.073 -88.3088 82.2283 -88.2682 -1309.96 GPRESSAVG: 1823800 515.497 84.077 72.1858 95.4755 740.731 -89.1501 89.7508 -99.8327 -1312.98 ENERGY: 1823800 6399.2446 12336.3814 4998.3190 241.8540 -113595.4525 1377.5645 1.9803 0.0000 35183.3136 -53056.7951 308.2543 -88240.1088 -52865.1797 309.6242 -12274.2940 24.6853 456775.9877 -15.8411 -18.9190 SMD 1823900 -16.8159 -4.45613 -12.6788 0 0 -63.3127 PRESSURE: 1823900 -11996.3 -117.298 321.721 -117.298 -11880.5 -202.028 328.82 -210.78 -13646.6 GPRESSURE: 1823900 418.012 1.79168 390.943 -58.1662 548.114 -87.0266 309.848 -138.333 -1461.36 PRESSAVG: 1823900 579.999 17.2555 2.96405 17.2555 726.041 -81.7941 9.41432 -87.7728 -1217.68 GPRESSAVG: 1823900 583.577 32.2918 7.80092 15.0306 730.473 -88.0616 3.64376 -74.3484 -1224.16 ENERGY: 1823900 6382.6905 12306.3878 4948.2691 263.3211 -113310.5692 1203.8982 2.6899 0.0000 35129.0970 -53074.2157 307.7793 -88203.3127 -52888.0410 308.8248 -12507.8026 -165.0786 457692.7200 29.4525 29.9638 SMD 1824000 -17.1348 -4.33557 -12.8812 0 -0 6.68056 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1824000 -12004.9 -537.07 541.761 -537.07 -11652.8 -147.064 546.494 -156.242 -13327.8 GPRESSURE: 1824000 361.369 -319.809 237.504 -216.759 667.561 -173.912 303.135 -233.763 -1227.35 PRESSAVG: 1824000 602.25 51.8562 108.409 51.8562 688.911 -78.6933 113.269 -85.3497 -1246.17 GPRESSAVG: 1824000 597.161 51.9103 108.874 49.913 682.823 -67.9714 118.836 -91.4832 -1240.32 TIMING: 1824000 CPU: 12948.2, 0.0229644/step Wall: 12948.2, 0.0229644/step, 34.6699 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1824000 6403.0510 12325.3588 5064.4884 280.6403 -113258.8960 1111.5327 1.7582 0.0000 34987.5620 -53084.5047 306.5393 -88072.0666 -52901.9953 309.1117 -12328.4926 -66.1412 456810.7705 14.9975 13.2199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1824000 WRITING COORDINATES TO DCD FILE AT STEP 1824000 WRITING COORDINATES TO RESTART FILE AT STEP 1824000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1824000 FINISHED WRITING RESTART VELOCITIES SMD 1824100 -17.0261 -3.59559 -12.8298 0 0 -11.5483 PRESSURE: 1824100 -11779.1 -56.3855 304.495 -56.3855 -11583 -15.5357 312.908 -29.6918 -13418.4 GPRESSURE: 1824100 797.093 86.0221 48.3376 127.182 812.766 -132.224 134.195 -44.9238 -843.777 PRESSAVG: 1824100 655.486 -29.5247 36.2247 -29.5247 652.986 -157.462 42.6063 -169.288 -1367.48 GPRESSAVG: 1824100 656.811 -38.0163 30.5789 -23.8046 652.804 -158.944 39.4939 -168.129 -1370.93 ENERGY: 1824100 6462.9036 12264.1489 5015.4814 266.0465 -113876.1678 1599.9705 1.0994 0.0000 35275.1546 -52991.3628 309.0590 -88266.5174 -52799.8468 309.9011 -12260.1647 255.3607 455897.7922 -19.6703 -20.4379 SMD 1824200 -17.2525 -2.99053 -13.1236 0 -0 90.1978 PRESSURE: 1824200 -11853.6 -304.283 181.852 -304.283 -11563.2 -383.352 185.868 -384.022 -13416.8 GPRESSURE: 1824200 366.925 -68.0186 41.4947 -32.1091 716.815 -201.372 -51.9632 -353.354 -1535.73 PRESSAVG: 1824200 616.199 -97.9583 52.6745 -97.9583 679.099 -67.6734 58.4744 -74.7086 -1274.83 GPRESSAVG: 1824200 612.226 -101.673 47.0694 -103.534 675.533 -67.7676 59.7123 -73.2006 -1275.07 ENERGY: 1824200 6407.3160 12298.3338 5054.3358 246.5973 -113630.7097 1368.1958 0.7609 0.0000 35190.0039 -53065.1663 308.3129 -88255.1703 -52873.3284 309.5168 -12277.8396 -150.6644 456513.2265 6.8229 4.2285 SMD 1824300 -17.4282 -3.16766 -13.6641 0 -0 277.599 PRESSURE: 1824300 -11293.5 -160.826 28.0624 -160.826 -11810.9 -153.488 26.7242 -148.791 -13186.7 GPRESSURE: 1824300 526.32 -135.912 -152.921 -40.836 41.089 -259.744 -47.4846 -32.777 -1315.82 PRESSAVG: 1824300 512.908 64.204 63.945 64.204 596.072 -59.1052 65.2817 -57.6479 -1062.13 GPRESSAVG: 1824300 508.111 73.5245 64.2081 62.0811 601.319 -58.9434 67.6107 -69.2856 -1061.99 ENERGY: 1824300 6327.5077 12321.5192 5013.2964 256.8255 -113723.0744 1223.1381 1.2996 0.0000 35420.3829 -53159.1051 310.3314 -88579.4880 -52970.5534 309.5458 -12097.0326 -249.4701 456122.5324 15.6164 15.8141 SMD 1824400 -17.0322 -3.28412 -13.1578 0 -0 101.37 PRESSURE: 1824400 -11368.9 230.088 215.58 230.088 -11182.1 338.414 220.329 347.455 -12934.3 GPRESSURE: 1824400 795.395 136.595 11.3328 106.188 679.896 36.9736 148.146 290.314 -938.01 PRESSAVG: 1824400 642.389 176.406 75.1255 176.406 550.315 -49.6516 77.3614 -41.6838 -1233.48 GPRESSAVG: 1824400 647.091 165.346 82.4396 178.655 552.686 -52.8345 67.7337 -27.2214 -1226.63 ENERGY: 1824400 6348.0323 12287.8985 4997.1163 248.3642 -113880.3806 1435.5004 1.4556 0.0000 35317.5078 -53244.5056 309.4300 -88562.0133 -53055.5674 309.3767 -11828.4344 179.0939 456914.1178 -13.5937 -8.9503 SMD 1824500 -16.843 -3.29101 -12.3923 0 0 -164.923 PRESSURE: 1824500 -11697.6 243.238 226.083 243.238 -11666.1 317.844 231.169 317.207 -13434.8 GPRESSURE: 1824500 648.772 127.703 229.904 196.423 347.216 181.987 102.825 43.4703 -1404.45 PRESSAVG: 1824500 680.446 123.557 158.687 123.557 587.257 119.598 165.107 122.903 -1267.11 GPRESSAVG: 1824500 680.324 135.303 165.318 117.446 598.659 126.11 170.744 120.845 -1271.65 ENERGY: 1824500 6415.7954 12332.1572 4972.8365 245.6584 -113697.9973 1402.1881 1.4724 0.0000 35103.3075 -53224.5818 307.5533 -88327.8893 -53035.2013 309.0634 -12266.1504 -136.1547 456687.0644 0.1970 2.4428 SMD 1824600 -17.0238 -3.30954 -12.439 0 0 -149.028 PRESSURE: 1824600 -11456.5 300.216 246.076 300.216 -12221.1 -19.1365 253.328 -23.4236 -13410.5 GPRESSURE: 1824600 519.431 132.268 188.035 199.453 267.876 -103.52 277.917 -132.387 -1357.83 PRESSAVG: 1824600 663.248 88.8908 125.642 88.8908 494.496 27.0368 134.453 24.745 -1070.42 GPRESSAVG: 1824600 663.67 84.1539 116.623 99.8425 487.427 27.1386 140.338 25.0641 -1068.24 ENERGY: 1824600 6408.0246 12257.6060 5011.3164 225.4479 -113626.9388 1269.1224 0.9302 0.0000 35195.9051 -53258.5863 308.3646 -88454.4913 -53078.4261 308.9861 -12362.6808 -190.1752 457106.0087 29.1064 27.6187 SMD 1824700 -17.4103 -3.51371 -13.1106 0 -0 83.9183 PRESSURE: 1824700 -11333.8 -123.992 11.9112 -123.992 -11555.2 -48.1243 14.0351 -47.8251 -13191.3 GPRESSURE: 1824700 1111.94 -61.8398 -38.0239 -268.558 958.858 -10.9416 -78.4874 288.441 -676.433 PRESSAVG: 1824700 746.985 60.4372 75.5944 60.4372 532.799 -21.6224 79.5114 -25.7485 -1289.24 GPRESSAVG: 1824700 741.422 49.7694 76.6574 57.515 538.506 -36.7177 66.7407 -17.0913 -1286.52 ENERGY: 1824700 6396.6676 12337.7561 4971.0708 228.8962 -113601.0652 1450.2478 0.8819 0.0000 34984.8219 -53230.7230 306.5153 -88215.5449 -53047.8527 308.7908 -12026.7936 464.7881 455953.2439 -3.1521 -2.1985 SMD 1824800 -17.4662 -4.19879 -13.3664 0 -0 172.46 PRESSURE: 1824800 -11775.7 618.488 -94.7682 618.488 -11787.1 220.214 -92.1875 216.91 -13514.3 GPRESSURE: 1824800 741.823 380.75 -15.9852 336.018 680.571 285.316 12.1388 280.103 -1382.21 PRESSAVG: 1824800 571.542 125.518 230.38 125.518 571.997 104.166 232.533 103.187 -1196.62 GPRESSAVG: 1824800 577.676 134.616 237.227 122.405 560.313 109.111 233.994 99.304 -1191.49 ENERGY: 1824800 6390.0457 12188.6460 5053.0553 273.1886 -113450.3402 1309.1893 0.8329 0.0000 35074.7088 -53160.6735 307.3028 -88235.3823 -52974.9794 307.5469 -12359.0208 13.3937 456451.9732 -17.6931 -17.8348 SMD 1824900 -17.4472 -4.45792 -13.013 0 -0 49.3335 PRESSURE: 1824900 -11696.8 336.992 -41.4366 336.992 -11468.7 68.7653 -36.3232 59.5534 -13161.9 GPRESSURE: 1824900 496.876 239.471 -87.6615 191.057 731.386 258.538 -5.60235 234.363 -973.293 PRESSAVG: 1824900 620.952 162.688 144.606 162.688 653.693 38.2325 148.112 33.6066 -1180.98 GPRESSAVG: 1824900 621.949 167.836 137.775 162.677 657.325 39.5568 152.495 25.66 -1196.56 ENERGY: 1824900 6368.2206 12346.4643 5036.1822 245.9503 -113484.3865 1140.0706 1.2672 0.0000 35157.5430 -53188.6881 308.0285 -88346.2312 -53006.8793 308.8848 -12109.1314 84.9895 455487.0299 31.2219 27.5718 SMD 1825000 -17.1094 -3.5995 -12.8307 0 0 -14.3592 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1825000 -11767 -191.3 84.1481 -191.3 -11619.5 -147.03 97.1549 -166.006 -13402.1 GPRESSURE: 1825000 456.256 -77.9038 210.787 -312.559 709.82 -134.944 260.511 130.867 -1235.86 PRESSAVG: 1825000 559.61 103.066 174.736 103.066 663.51 13.7897 183.336 -2.5898 -1296.39 GPRESSAVG: 1825000 560.638 106.403 175.994 101.253 663.399 21.3863 184.79 2.4257 -1296.9 TIMING: 1825000 CPU: 12971.1, 0.0229092/step Wall: 12971.1, 0.0229092/step, 34.5802 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1825000 6330.2237 12349.0782 4984.7334 251.7201 -113710.4443 1312.6639 1.5725 0.0000 35213.9628 -53266.4898 308.5228 -88480.4526 -53085.0504 308.6354 -12262.8597 -23.2616 456022.1685 -24.4244 -24.2878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1825000 WRITING COORDINATES TO DCD FILE AT STEP 1825000 WRITING COORDINATES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART VELOCITIES SMD 1825100 -16.5713 -3.8294 -12.9608 0 -0 30.5015 PRESSURE: 1825100 -12123.3 35.6894 231.442 35.6894 -11750.9 6.87438 248.532 -15.7598 -13498.4 GPRESSURE: 1825100 286.715 -190.997 100.601 -263.489 544.936 -82.2945 82.1661 -25.1866 -1528.71 PRESSAVG: 1825100 622.462 30.4616 129.323 30.4616 660.319 -52.3802 143.543 -74.2649 -1338.18 GPRESSAVG: 1825100 621.02 34.5924 127.518 35.59 663.809 -54.6493 139.973 -67.2301 -1331.44 ENERGY: 1825100 6388.5270 12347.2918 4990.9341 236.9798 -113503.4363 1224.7681 2.7240 0.0000 35050.7857 -53261.4258 307.0932 -88312.2115 -53079.7611 309.0413 -12457.5339 -232.3514 457276.0959 -18.4648 -15.5373 SMD 1825200 -16.7626 -4.38371 -13.2725 0 -0 138.435 PRESSURE: 1825200 -11905.7 -199.391 254.871 -199.391 -11797.4 -78.1326 265.124 -97.3562 -13864 GPRESSURE: 1825200 639.629 -148.317 38.4828 -185.733 482.868 -37.0678 29.2857 -219.407 -1684.85 PRESSAVG: 1825200 590.907 2.3772 96.4345 2.3772 626.761 -62.5882 109.335 -83.8643 -1289.73 GPRESSAVG: 1825200 593.259 -1.42113 94.8723 -4.69549 622.181 -64.8871 113.18 -89.836 -1289.54 ENERGY: 1825200 6458.4377 12217.4069 4978.5269 253.2270 -113400.2007 1080.8182 2.3667 0.0000 35104.9200 -53304.4974 307.5675 -88409.4173 -53124.9805 308.2042 -12522.3531 -187.4523 456402.4605 -24.0198 -24.6986 SMD 1825300 -17.0291 -4.23288 -13.0381 0 -0 56.6608 PRESSURE: 1825300 -11186.6 -54.626 477.505 -54.626 -11593.7 -201.153 484.064 -210.797 -14114 GPRESSURE: 1825300 1160.13 -26.494 49.184 149.364 708.012 -65.534 90.2049 -28.3404 -1690.34 PRESSAVG: 1825300 664.252 86.6121 29.185 86.6121 692.491 -58.3699 38.3468 -71.9527 -1325.82 GPRESSAVG: 1825300 661.131 77.312 31.4122 95.1019 688.303 -49.1076 43.5493 -79.0983 -1326.49 ENERGY: 1825300 6352.0882 12266.7309 5021.0131 233.7292 -113520.6452 1318.4588 1.0764 0.0000 35039.1989 -53288.3497 306.9917 -88327.5486 -53102.1587 308.2424 -12298.0779 59.2683 457794.0445 10.3078 7.6477 SMD 1825400 -17.112 -3.83608 -12.6277 0 0 -86.243 PRESSURE: 1825400 -11789.1 -24.3434 480.116 -24.3434 -12155.5 310.285 482.919 312.678 -13647.4 GPRESSURE: 1825400 128.442 -19.8288 275.589 17.4117 322.346 277.235 391.127 279.262 -1761.35 PRESSAVG: 1825400 795.707 5.27643 142.115 5.27643 498.811 82.7033 146.761 78.3074 -1311.34 GPRESSAVG: 1825400 787.537 11.1591 137.814 6.88355 504.592 70.7635 138.785 92.7714 -1317 ENERGY: 1825400 6386.4079 12219.1468 5007.3024 250.2163 -113528.1302 1294.2602 0.5888 0.0000 35101.8445 -53268.3632 307.5405 -88370.2078 -53080.7728 308.6132 -12530.6760 -436.8549 456742.0934 -5.6078 -8.2920 SMD 1825500 -16.9338 -3.59153 -12.5528 0 0 -112.641 PRESSURE: 1825500 -11159.5 -174.82 277.447 -174.82 -11653.6 208.36 275.804 216.616 -13385.4 GPRESSURE: 1825500 744.316 -72.2002 236.653 -289.398 682.479 259.746 240.905 149.376 -1229.15 PRESSAVG: 1825500 652.635 45.4119 130.377 45.4119 545.405 -19.3189 132.005 -16.123 -1284.19 GPRESSAVG: 1825500 654.545 47.2286 144.746 43.2377 545.963 -19.4399 138.085 -27.9129 -1274.57 ENERGY: 1825500 6387.9076 12154.8087 5040.8270 261.9717 -113536.6898 1135.5467 0.5343 0.0000 35287.2334 -53267.8602 309.1648 -88555.0937 -53079.2863 308.1437 -12066.1615 65.8820 455886.5115 -28.7166 -24.6889 SMD 1825600 -16.3848 -3.79847 -13.2366 0 -0 124.571 PRESSURE: 1825600 -11355.2 -115.972 164.757 -115.972 -11355.8 28.131 166.861 36.6433 -12617 GPRESSURE: 1825600 713.164 -90.2701 182.359 42.211 804.727 -190.013 262.306 -214.343 -844.903 PRESSAVG: 1825600 673.519 59.6322 179.773 59.6322 536.617 54.1424 180.121 64.9279 -1066.17 GPRESSAVG: 1825600 674.633 43.49 174.489 68.1804 537.107 53.405 179.462 66.4118 -1069.81 ENERGY: 1825600 6396.7921 12303.0819 5055.5715 257.7361 -113595.0598 1339.4586 1.1084 0.0000 35103.1084 -53138.2028 307.5516 -88241.3112 -52958.9258 308.0276 -11775.9936 224.3295 454234.7496 47.9876 47.3085 SMD 1825700 -16.9927 -3.56213 -13.0345 0 -0 54.0158 PRESSURE: 1825700 -11663.7 159.49 334.735 159.49 -11026.8 392.669 345.284 393.695 -13339 GPRESSURE: 1825700 511.474 129.014 203.057 47.6835 1054.51 206.065 67.9005 90.3561 -1246.07 PRESSAVG: 1825700 577.947 110.438 179.267 110.438 676.422 -3.98459 184.301 -0.570883 -1237.48 GPRESSAVG: 1825700 582.904 129.776 171.38 98.3271 676.216 -2.99983 175.916 4.30807 -1241.72 ENERGY: 1825700 6329.4749 12300.1422 4980.2970 252.4471 -113494.0472 1291.5388 1.3929 0.0000 35183.0368 -53155.7175 308.2519 -88338.7543 -52969.9598 308.8160 -12009.8368 106.6375 456201.8211 5.6291 5.8000 SMD 1825800 -17.5269 -3.46259 -12.8445 0 0 -12.3382 PRESSURE: 1825800 -12015.3 252.278 260.765 252.278 -11751.2 48.7667 275.232 43.4714 -13892.7 GPRESSURE: 1825800 226.646 196.082 102.145 183.892 435.39 63.044 85.8849 -127.966 -1742.82 PRESSAVG: 1825800 486.469 119.587 111.892 119.587 727.946 63.7586 124.633 61.4652 -1219.42 GPRESSAVG: 1825800 495.479 110.742 112.624 115.628 715.047 66.573 130.171 55.6504 -1213.76 ENERGY: 1825800 6503.7055 12390.9423 5009.7234 224.8433 -113471.8668 1059.0594 1.5590 0.0000 35118.5074 -53163.5267 307.6865 -88282.0340 -52989.1601 308.7805 -12553.0836 -360.2613 456098.2730 -1.6683 -1.0775 SMD 1825900 -16.6867 -3.87262 -12.9215 0 -0 14.0539 PRESSURE: 1825900 -11570.4 310.682 305.04 310.682 -11994 154.864 317.287 160.22 -13693.8 GPRESSURE: 1825900 650.882 140.56 -105.909 146.451 509.618 158.107 15.3628 35.89 -1401.46 PRESSAVG: 1825900 592.772 121.407 116.504 121.407 603.911 27.336 129.566 29.774 -1138.7 GPRESSAVG: 1825900 587.851 117.157 118.998 120.614 607.056 35.084 114.987 25.9333 -1130.78 ENERGY: 1825900 6354.9391 12348.8564 4954.3072 244.9064 -113304.4581 1118.2437 0.9811 0.0000 35079.8418 -53202.3822 307.3478 -88282.2241 -53011.1197 308.4068 -12419.4021 -80.3189 455843.6033 19.3268 21.3766 SMD 1826000 -16.5107 -4.06107 -13.4854 0 -0 209.623 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1826000 -11743 252.928 -39.7332 252.928 -11837.7 -75.8223 -33.0666 -68.1263 -13365 GPRESSURE: 1826000 698.55 82.5044 17.7164 183.422 568.152 -98.5387 -31.5027 -283.677 -1230.15 PRESSAVG: 1826000 460.537 116.478 70.2245 116.478 644.558 -16.4559 80.593 -10.6401 -1235.83 GPRESSAVG: 1826000 448.74 115.982 69.3689 116.596 657.726 -22.8029 100.754 -0.600609 -1231.36 TIMING: 1826000 CPU: 12994, 0.0228314/step Wall: 12994, 0.0228314/step, 34.4564 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1826000 6381.7156 12230.9973 5018.7842 240.4757 -113696.5524 1360.6909 0.6374 0.0000 35201.1703 -53262.0810 308.4108 -88463.2513 -53075.4133 308.7225 -12315.2258 12.1845 455204.5673 -43.5790 -41.6321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1826000 WRITING COORDINATES TO DCD FILE AT STEP 1826000 WRITING COORDINATES TO RESTART FILE AT STEP 1826000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1826000 FINISHED WRITING RESTART VELOCITIES SMD 1826100 -16.7527 -4.20624 -13.0299 0 -0 51.03 PRESSURE: 1826100 -11644 284.419 222.366 284.419 -11653.1 -235.152 227.844 -233.283 -13420.2 GPRESSURE: 1826100 631.954 36.2151 223.687 71.4869 407.293 -315.572 298.803 -374.914 -1370.11 PRESSAVG: 1826100 594.028 20.4432 175.475 20.4432 589.887 37.045 181.786 43.9482 -1161.71 GPRESSAVG: 1826100 599.905 13.6393 181.583 16.5316 582.663 43.5137 175.588 34.4515 -1177.31 ENERGY: 1826100 6428.1177 12223.5856 5081.2530 250.7586 -113815.5436 1271.0654 1.4077 0.0000 35295.2495 -53264.1061 309.2350 -88559.3556 -53079.5732 309.0951 -12239.1101 -110.2890 455892.3270 7.4002 1.7536 SMD 1826200 -16.9718 -4.33706 -13.2004 0 -0 109.918 PRESSURE: 1826200 -11829.3 -209.242 20.2146 -209.242 -11399.8 32.126 29.2761 37.3122 -13297.2 GPRESSURE: 1826200 471.7 -188.435 92.9764 -254.978 947.321 -20.1691 127.73 76.5119 -1214.77 PRESSAVG: 1826200 540.244 -20.9606 99.4641 -20.9606 638.911 68.3267 107.009 73.4636 -1181.84 GPRESSAVG: 1826200 545.709 0.0779485 100.397 -3.46658 639.524 59.3313 98.611 89.9539 -1175.13 ENERGY: 1826200 6458.6608 12265.9954 4983.6783 245.0622 -113725.5083 1328.9403 1.3631 0.0000 35127.3090 -53314.4992 307.7636 -88441.8082 -53122.4816 308.9789 -12175.4482 68.0839 455641.8050 -0.8938 3.3663 SMD 1826300 -17.1617 -4.48476 -13.0546 0 -0 58.9269 PRESSURE: 1826300 -11223.1 185.675 161.25 185.675 -11516 308.337 170.222 313.568 -12841.9 GPRESSURE: 1826300 955.824 -85.752 147.059 -42.8469 946.266 64.4204 125.984 109.404 -750.292 PRESSAVG: 1826300 625.967 -62.2454 91.4508 -62.2454 572.534 49.5297 100.999 55.791 -1237.36 GPRESSAVG: 1826300 620.512 -72.9598 85.8997 -72.5265 575.771 51.6926 110.782 42.3333 -1240.01 ENERGY: 1826300 6287.4795 12173.3821 4960.3982 253.1997 -113634.7249 1364.3072 1.1715 0.0000 35374.2388 -53220.5478 309.9271 -88594.7866 -53031.5268 308.8338 -11860.3045 383.9328 455654.1456 -12.9535 -14.5743 SMD 1826400 -16.8394 -4.71693 -12.8564 0 0 -10.2663 PRESSURE: 1826400 -11755.6 223.427 158.158 223.427 -12307.1 310.612 168.467 308.145 -13121.6 GPRESSURE: 1826400 536.337 116.229 268.56 80.0794 198.482 267.516 288.16 367.121 -1171.58 PRESSAVG: 1826400 623.511 -40.4492 187.923 -40.4492 539.317 87.6885 195.865 88.1536 -1082.61 GPRESSAVG: 1826400 619.771 -43.0915 196.773 -28.8084 533.796 89.0986 187.333 91.9994 -1082 ENERGY: 1826400 6325.7578 12228.9078 5073.0908 224.6178 -113506.1337 1145.3099 1.0149 0.0000 35194.2735 -53313.1611 308.3503 -88507.4346 -53121.9824 308.9472 -12394.7580 -145.5869 455257.6792 26.7398 23.8564 SMD 1826500 -16.3248 -4.38641 -12.7972 0 0 -31.186 PRESSURE: 1826500 -11413.2 99.4969 71.6769 99.4969 -11884.3 48.4733 87.8875 41.3627 -13027.5 GPRESSURE: 1826500 703.131 -51.6212 77.6546 -74.995 542.032 62.5686 148.206 109.534 -953.562 PRESSAVG: 1826500 636.485 47.3934 202.048 47.3934 501.946 62.8715 214.149 55.7112 -1180.87 GPRESSAVG: 1826500 635.26 43.7188 201.205 41.7477 507.816 62.4325 217.133 52.7515 -1181.85 ENERGY: 1826500 6460.5497 12156.7215 5062.5822 254.3909 -113568.8148 1321.1331 1.3472 0.0000 34911.9008 -53400.1895 305.8764 -88312.0903 -53220.0192 307.6772 -12108.3325 97.2005 456013.2507 -14.1461 -12.9251 SMD 1826600 -16.6376 -3.91656 -12.5026 0 0 -133.894 PRESSURE: 1826600 -11850.7 -61.0201 466.82 -61.0201 -11459.5 488.929 475.988 482.453 -13501.6 GPRESSURE: 1826600 394.545 10.352 230.812 -22.8707 725.789 462.998 325.706 515.459 -1327.33 PRESSAVG: 1826600 611.358 -46.7626 134.018 -46.7626 563.573 195.387 148.577 187.532 -1131.27 GPRESSAVG: 1826600 613.712 -43.7109 132.665 -54.2552 564.342 190.227 152.976 190.151 -1127.71 ENERGY: 1826600 6439.1599 12192.8153 4998.0215 227.1373 -113695.2820 1198.3051 1.1297 0.0000 35228.1161 -53410.5971 308.6468 -88638.7132 -53226.3428 308.1515 -12270.5943 -68.9994 455518.3141 14.5519 16.7823 SMD 1826700 -16.9504 -3.55544 -12.166 0 0 -251.173 PRESSURE: 1826700 -11907 -76.8728 584.055 -76.8728 -11318.5 141.014 594.514 134.511 -13288 GPRESSURE: 1826700 379.272 -109.157 600.355 97.0741 716.506 101.583 357.455 38.1607 -1277.94 PRESSAVG: 1826700 618.898 55.9763 198.717 55.9763 759.163 186.757 207.292 179.966 -1282.3 GPRESSAVG: 1826700 624.952 59.0373 187.92 57.7452 750.812 191.724 209.508 172.975 -1284.81 ENERGY: 1826700 6336.1132 12278.2232 5050.6732 255.2629 -113693.2866 1177.7635 0.3468 0.0000 35199.8603 -53395.0435 308.3993 -88594.9038 -53200.2278 308.3742 -12171.1460 -60.7203 455216.7481 31.9201 30.3173 SMD 1826800 -17.3216 -3.36812 -12.785 0 0 -36.4877 PRESSURE: 1826800 -11635.8 -264.155 -78.6975 -264.155 -11560.3 213.727 -72.0443 214.822 -13086.1 GPRESSURE: 1826800 613.338 -40.3893 -211.935 1.19499 715.576 248.019 -70.3793 226.404 -1155.21 PRESSAVG: 1826800 673.495 41.309 50.2606 41.309 669.12 47.4884 58.1303 45.1888 -1378.28 GPRESSAVG: 1826800 671.947 33.7711 55.3259 48.0386 669.355 51.0257 60.0041 47.0722 -1374.37 ENERGY: 1826800 6388.2056 12273.2303 4994.9512 234.5959 -113655.6842 1280.7754 0.5379 0.0000 35071.4909 -53411.8972 307.2746 -88483.3880 -53227.2736 308.2442 -12094.0517 57.9006 455137.3093 -11.8897 -11.0214 SMD 1826900 -17.2056 -3.72914 -13.1157 0 -0 78.0525 PRESSURE: 1826900 -11934 -145.58 -29.2249 -145.58 -11397.5 87.3782 -32.7947 82.1369 -13742.5 GPRESSURE: 1826900 532.088 -31.1971 -132.355 -114.82 1114.75 -165.902 157.737 -105.952 -1324.45 PRESSAVG: 1826900 690.387 43.6718 168.817 43.6718 710.654 -40.2919 168.196 -41.0871 -1469.45 GPRESSAVG: 1826900 690.823 49.7973 162.709 37.9274 718.925 -55.6235 161.141 -31.6924 -1472.79 ENERGY: 1826900 6436.3774 12360.5664 5098.3622 259.3310 -114101.7828 1487.9482 0.4622 0.0000 34986.7231 -53472.0123 306.5319 -88458.7353 -53287.1335 307.8853 -12357.9766 107.4637 455051.3653 -22.8030 -21.0152 SMD 1827000 -16.9118 -3.92627 -13.0681 0 -0 61.1771 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1827000 -11454.4 241.476 429.018 241.476 -11972.3 277.967 425.333 273.714 -13558.2 GPRESSURE: 1827000 881.971 -30.161 292.998 97.7698 581.433 0.280341 54.828 116.246 -1401.21 PRESSAVG: 1827000 567.232 17.6679 70.7273 17.6679 654.726 5.18428 68.21 -2.14451 -1210.7 GPRESSAVG: 1827000 564.708 21.0236 75.9889 1.61313 650.706 17.2028 82.932 2.94438 -1216.07 TIMING: 1827000 CPU: 13016.9, 0.0229718/step Wall: 13016.9, 0.0229718/step, 34.6619 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1827000 6400.9507 12350.9852 5091.5637 256.2232 -113523.4305 1178.3669 2.2772 0.0000 34817.4998 -53425.5638 305.0493 -88243.0636 -53237.9168 307.8332 -12328.3067 20.7309 456201.6377 3.7512 -0.2183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1827000 WRITING COORDINATES TO DCD FILE AT STEP 1827000 WRITING COORDINATES TO RESTART FILE AT STEP 1827000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1827000 FINISHED WRITING RESTART VELOCITIES SMD 1827100 -16.7538 -3.73776 -13.0425 0 -0 51.9212 PRESSURE: 1827100 -11478 86.6504 488.363 86.6504 -11799.7 -7.41069 491.591 -21.5522 -13735.1 GPRESSURE: 1827100 892.437 -19.1826 165.857 89.8947 432.981 -96.0959 122.903 -48.2186 -1365.39 PRESSAVG: 1827100 725.395 81.9688 32.575 81.9688 624.138 113.145 31.9456 106.329 -1353.26 GPRESSAVG: 1827100 724.963 76.1988 35.3683 94.5086 622.026 110.692 14.2835 103.952 -1344.69 ENERGY: 1827100 6471.6737 12186.3766 4985.5028 257.6755 -113724.1121 1333.9310 1.3537 0.0000 35142.5649 -53345.0339 307.8973 -88487.5988 -53166.6780 307.7894 -12337.5994 -13.3251 455719.7903 -1.2413 0.7663 SMD 1827200 -16.405 -3.69412 -13.0515 0 -0 54.7008 PRESSURE: 1827200 -11867.3 23.9899 345.059 23.9899 -11363 37.0888 347.821 20.9414 -13667.9 GPRESSURE: 1827200 595.249 5.54117 313.201 219.568 894.662 13.874 20.0508 -23.2487 -1412.49 PRESSAVG: 1827200 608.216 48.8625 50.9696 48.8625 724.548 63.6103 55.331 51.1941 -1336.33 GPRESSAVG: 1827200 607.683 57.5933 44.7231 51.9816 723.032 69.8051 65.538 48.7428 -1340.24 ENERGY: 1827200 6341.4576 12189.5682 4949.4887 235.1689 -113540.2519 1227.8058 0.7051 0.0000 35133.1059 -53462.9517 307.8144 -88596.0576 -53283.1972 308.8806 -12299.4039 25.8088 456243.8011 -1.1903 -3.1736 LDB: ============= START OF LOAD BALANCING ============== 13029.1 LDB: ============== END OF LOAD BALANCING =============== 13029.1 SMD 1827300 -16.2925 -3.64116 -12.8434 0 0 -17.937 PRESSURE: 1827300 -11423.5 -88.2773 68.8788 -88.2773 -11631.4 80.412 70.0877 63.7629 -13247 GPRESSURE: 1827300 793.201 -28.765 40.6005 38.179 631.842 137.647 72.9972 15.3302 -1334.19 PRESSAVG: 1827300 705.418 -44.1962 82.0282 -44.1962 617.685 66.8178 82.5495 49.6628 -1316.64 GPRESSAVG: 1827300 696.939 -53.7683 91.8103 -44.9474 618.092 64.548 72.4165 53.0096 -1314.86 ENERGY: 1827300 6229.8718 12084.0534 5012.7819 249.6410 -113397.1751 1121.5886 0.8321 0.0000 35240.2948 -53458.1114 308.7535 -88698.4062 -53265.4378 307.4435 -12100.5997 30.2844 457131.6939 2.1535 0.0574 LDB: ============= START OF LOAD BALANCING ============== 13031.4 LDB: TIME 13031.4 LOAD: AVG 1.50299 MAX 1.54864 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22235 LDB: TIME 13031.4 LOAD: AVG 1.50299 MAX 1.54864 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22235 LDB: ============== END OF LOAD BALANCING =============== 13031.4 SMD 1827400 -16.7299 -3.4672 -13.1703 0 -0 95.3032 PRESSURE: 1827400 -11576.8 -118.895 -141.706 -118.895 -11997 131.53 -147.178 121.231 -13401 GPRESSURE: 1827400 567.509 -9.88952 103.371 -3.87281 137.409 125.712 5.49363 106.545 -1463.88 PRESSAVG: 1827400 617.667 19.6552 63.0418 19.6552 575.48 41.1755 60.8678 24.1402 -1185.66 GPRESSAVG: 1827400 624.953 21.3848 62.3463 15.3758 583.825 40.8136 73.734 19.9729 -1191.96 ENERGY: 1827400 6343.0487 12126.8157 5072.7424 244.7939 -113576.7249 1325.0205 0.7590 0.0000 35129.8588 -53333.6860 307.7860 -88463.5447 -53153.3561 307.6231 -12324.9351 -252.9885 455837.3918 2.4948 5.6070 SMD 1827500 -16.9814 -3.61183 -13.031 0 -0 46.564 PRESSURE: 1827500 -11759.6 250.634 -45.6829 250.634 -11406.2 257.134 -47.216 249.422 -13122.5 GPRESSURE: 1827500 532.888 324.735 33.4198 213.262 805.863 166.121 89.4027 191.12 -1076.5 PRESSAVG: 1827500 786.13 116.469 81.4074 116.469 551.671 133.055 78.817 127.588 -1324.1 GPRESSAVG: 1827500 783.415 111.995 79.0925 131.739 551.681 137.703 65.0218 130.563 -1317.6 ENERGY: 1827500 6438.1913 12128.7452 5035.1408 242.3599 -113711.0087 1415.3345 0.5170 0.0000 35156.5239 -53294.1963 308.0196 -88450.7202 -53107.1559 308.2544 -12096.0712 87.4160 455668.1885 4.5656 5.8326 SMD 1827600 -17.0262 -3.79295 -12.9534 0 -0 19.2356 PRESSURE: 1827600 -11176.5 -88.5589 117.104 -88.5589 -11448.7 194.999 117.236 185.802 -13564.1 GPRESSURE: 1827600 1055.67 -84.5183 31.4836 -216.576 727.204 282.574 121.564 95.3507 -1347.91 PRESSAVG: 1827600 845.695 49.9617 -16.5263 49.9617 555.932 103.206 -13.3239 92.3312 -1419.28 GPRESSAVG: 1827600 850.933 58.5873 -17.5992 30.5128 551.335 108.205 -6.55897 87.9311 -1429.12 ENERGY: 1827600 6368.8065 12207.2668 5028.8335 236.7888 -113673.8169 1378.7114 0.8377 0.0000 35213.8692 -53238.7030 308.5220 -88452.5722 -53054.7209 308.5865 -12063.0738 144.9879 454883.6909 -5.8859 -8.9506 SMD 1827700 -16.602 -3.69887 -12.9997 0 -0 34.9716 PRESSURE: 1827700 -11099.1 -155.482 266.442 -155.482 -11583.1 255.948 273.545 248.272 -13180.7 GPRESSURE: 1827700 924.38 -171.518 -37.5082 -100.306 652.908 41.3075 -16.4335 179.193 -1131.58 PRESSAVG: 1827700 782.209 9.37286 137.4 9.37287 620.499 205.859 139.012 197.079 -1407.77 GPRESSAVG: 1827700 766.428 4.1229 138.636 23.6238 626.681 201.727 127.764 188.175 -1394.4 ENERGY: 1827700 6347.8731 12469.0209 5028.7916 254.0651 -113313.7555 1045.4682 0.5600 0.0000 35003.4424 -53164.5342 306.6784 -88167.9767 -52980.6988 308.6270 -11954.3036 148.5687 457243.6390 -1.6867 -0.4291 SMD 1827800 -16.4646 -3.68989 -12.5515 0 0 -121.056 PRESSURE: 1827800 -11248.9 -561.056 186.456 -561.056 -11891.4 180.83 199.02 168.081 -13752.6 GPRESSURE: 1827800 511.29 -200.593 -118.649 -119.014 397.6 32.8015 28.1589 201.982 -1622.53 PRESSAVG: 1827800 764.211 34.5865 64.6391 34.5865 497.297 154.662 73.0751 145.456 -1282.1 GPRESSAVG: 1827800 775.256 41.3884 58.0141 22.291 499.15 153.375 88.7525 153.246 -1292.65 ENERGY: 1827800 6446.6157 12245.0214 4996.6235 262.5503 -113289.8399 1079.4888 1.3820 0.0000 35118.6497 -53139.5085 307.6878 -88258.1582 -52956.7601 308.0728 -12297.6128 -237.8798 456935.7096 -6.8657 -6.0822 SMD 1827900 -16.6737 -3.89701 -12.6658 0 0 -81.701 PRESSURE: 1827900 -11149.9 -117.25 237.778 -117.25 -11575.6 -69.5381 242.574 -79.8524 -13042.2 GPRESSURE: 1827900 1152.72 -32.5439 92.906 53.7101 557.551 46.9937 178.398 -123.996 -1002.8 PRESSAVG: 1827900 724.524 -73.0982 56.6237 -73.0982 651.006 61.7979 66.1988 51.4354 -1366.78 GPRESSAVG: 1827900 731.141 -73.0588 67.9993 -78.3088 643.821 62.0973 52.615 45.7634 -1369.12 ENERGY: 1827900 6337.2209 12206.0227 4959.7964 255.8925 -113842.5783 1441.4542 0.8772 0.0000 35410.5885 -53230.7258 310.2456 -88641.3143 -53044.0673 309.2024 -11922.5982 235.8245 457166.8896 2.9160 1.9477 SMD 1828000 -17.0835 -4.00554 -13.1033 0 -0 69.9225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1828000 -11222.2 -38.2002 51.9694 -38.2002 -11977.2 -37.8956 58.9727 -42.4956 -13530.6 GPRESSURE: 1828000 1157.28 -197.941 26.0482 -255.393 207.819 9.8756 107.033 12.3925 -1543.64 PRESSAVG: 1828000 620.726 -34.2 56.7748 -34.2 644.066 75.3064 60.9505 69.2927 -1303.36 GPRESSAVG: 1828000 618.352 -34.3758 46.5538 -35.8053 640.205 64.9059 67.2515 82.888 -1295.49 TIMING: 1828000 CPU: 13039.9, 0.0229524/step Wall: 13039.9, 0.0229524/step, 34.6263 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1828000 6391.7226 12345.9196 5054.2557 266.5639 -113735.0290 1389.6577 2.1591 0.0000 35104.1318 -53180.6187 307.5606 -88284.7505 -53003.9309 309.3995 -12243.3395 -59.5135 457031.4375 -12.8553 -12.3115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1828000 WRITING COORDINATES TO DCD FILE AT STEP 1828000 WRITING COORDINATES TO RESTART FILE AT STEP 1828000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1828000 FINISHED WRITING RESTART VELOCITIES SMD 1828100 -17.523 -4.17388 -12.8931 0 0 -3.45269 PRESSURE: 1828100 -11727.4 -274.74 172.266 -274.74 -11744.5 87.0599 177.408 82.0418 -13469.6 GPRESSURE: 1828100 636.246 16.2797 357.836 -133.306 423.415 -45.4171 25.7541 122.824 -1657.24 PRESSAVG: 1828100 564.253 -56.6499 105.782 -56.6499 623.213 6.38372 112.033 1.86798 -1254.14 GPRESSAVG: 1828100 560.172 -64.8508 119.418 -44.508 631.537 18.1337 112.653 -9.07967 -1258.9 ENERGY: 1828100 6376.3388 12177.0289 5004.2124 245.1263 -113337.0358 1256.2039 2.4640 0.0000 35142.0606 -53133.6008 307.8929 -88275.6614 -52945.1480 309.5509 -12313.8599 -199.1940 458429.4874 -22.2240 -22.3960 SMD 1828200 -17.2984 -4.27303 -12.9548 0 -0 17.6498 PRESSURE: 1828200 -11070.9 -224.653 208.595 -224.653 -11300.3 103.619 217.154 96.0636 -13652.6 GPRESSURE: 1828200 994.348 -39.3837 209.092 -2.69755 699.109 -164.531 93.4433 -73.8111 -1443.85 PRESSAVG: 1828200 692.945 -78.084 69.0988 -78.084 626.125 104.055 75.839 97.4862 -1277.97 GPRESSAVG: 1828200 694.661 -71.2473 65.4986 -72.5826 617.173 102.362 81.3581 89.1209 -1283.37 ENERGY: 1828200 6387.1936 12281.1406 4984.7754 254.6563 -113923.4144 1677.4455 2.1199 0.0000 35194.7075 -53141.3756 308.3541 -88336.0831 -52955.9747 308.7080 -12007.9416 83.2018 457431.3473 13.7003 9.4868 SMD 1828300 -16.8623 -4.59106 -12.6426 0 0 -91.1429 PRESSURE: 1828300 -10939.2 -192.163 67.4365 -192.163 -10846.5 701.269 69.0522 687.597 -13963 GPRESSURE: 1828300 865.219 -29.8489 -13.9624 -25.2757 1029.72 533.263 -6.47454 364.1 -1727.56 PRESSAVG: 1828300 675.17 -19.2808 51.4442 -19.2808 675.535 159.803 56.2919 150.295 -1433.38 GPRESSAVG: 1828300 674.476 -20.366 46.0217 -26.4189 675.412 156.214 62.0089 156.401 -1425.34 ENERGY: 1828300 6426.5391 12263.0725 4976.3937 251.2021 -113776.9137 1411.0068 1.8689 0.0000 35324.6094 -53122.2212 309.4923 -88446.8306 -52932.7331 310.0596 -11916.2293 55.7925 456966.7036 -27.5593 -25.1510 SMD 1828400 -16.5691 -4.7113 -12.6189 0 0 -99.7428 PRESSURE: 1828400 -11636.8 -122.804 149.379 -122.804 -10656.7 173.545 150.01 171.549 -12978 GPRESSURE: 1828400 512.034 -105.62 82.7384 27.2291 749.151 212.409 42.0795 130.884 -1114.15 PRESSAVG: 1828400 717.664 -16.9601 141.158 -16.9601 693.203 84.9778 143.205 75.8946 -1301.25 GPRESSAVG: 1828400 713.801 -22.8537 132.416 -7.94731 702.959 81.9088 124.604 88.3945 -1298.13 ENERGY: 1828400 6401.5407 12050.7773 5009.6013 258.4714 -113348.0257 973.9652 0.5152 0.0000 35580.5060 -53072.6487 311.7343 -88653.1547 -52884.9353 310.0991 -11757.1553 49.0131 456588.8380 36.5377 39.5451 SMD 1828500 -16.2835 -4.67648 -12.7368 0 0 -59.1117 PRESSURE: 1828500 -11520.3 -62.0078 221.952 -62.0078 -12149.7 137.179 218.633 146.992 -13523.6 GPRESSURE: 1828500 420.408 83.2267 244.167 131.655 -50.7926 62.268 196.511 74.973 -1569.6 PRESSAVG: 1828500 598.918 -124.324 54.6709 -124.324 494.212 197.487 53.5096 198.212 -1229.28 GPRESSAVG: 1828500 601.52 -117.269 59.0515 -137.254 495.787 204.099 68.2211 189.8 -1228.5 ENERGY: 1828500 6340.1859 12216.3219 5021.5847 261.5121 -113023.7197 734.5665 1.0467 0.0000 35382.7375 -53065.7644 310.0015 -88448.5019 -52874.3044 309.1886 -12397.8603 -399.9949 456629.6559 -45.3823 -43.7309 SMD 1828600 -16.3802 -3.73919 -12.9195 0 -0 3.98392 PRESSURE: 1828600 -11463.7 23.8269 445.153 23.8269 -11550.4 543.832 446.925 547.703 -12926.7 GPRESSURE: 1828600 833.117 -28.5544 297.351 43.4729 1009.13 343.043 405.762 477.912 -894.296 PRESSAVG: 1828600 845.583 -67.2678 197.495 -67.2678 482.117 165.916 195.994 174.498 -1254.53 GPRESSAVG: 1828600 848.294 -65.582 202.375 -62.3359 492.095 157.714 192.677 164.791 -1249.85 ENERGY: 1828600 6354.0866 12225.0227 4997.1935 239.2908 -113628.6373 1409.1277 0.9001 0.0000 35338.0272 -53064.9887 309.6098 -88403.0159 -52881.0682 309.6070 -11980.2576 315.9829 455927.4446 24.3896 30.1789 SMD 1828700 -17.0995 -3.39494 -13.0545 0 -0 50.5491 PRESSURE: 1828700 -11718.4 37.2101 41.0347 37.2101 -12280.2 386.176 38.4047 399.912 -13125.6 GPRESSURE: 1828700 639.172 201.545 171.839 -21.5288 298.398 405.652 122.74 441.415 -1069.63 PRESSAVG: 1828700 689.976 11.7941 152.915 11.7941 553.787 195.505 153.426 206.975 -1257.6 GPRESSAVG: 1828700 689.62 4.96377 154.365 29.9361 548.945 204.519 149.221 209.072 -1271.18 ENERGY: 1828700 6422.2410 12192.1625 5062.4055 245.1301 -113422.6218 1118.0984 1.4023 0.0000 35270.9887 -53110.1934 309.0225 -88381.1821 -52923.0869 308.9192 -12374.7719 -44.0189 455991.4363 -4.6138 -10.8715 SMD 1828800 -17.1367 -3.95652 -13.1299 0 -0 76.4013 PRESSURE: 1828800 -11810.7 -153.081 -125.272 -153.081 -12366.7 362.283 -123.944 372.585 -13873.3 GPRESSURE: 1828800 221.73 -102.033 144.385 32.3232 133.429 130.236 -16.9685 282.142 -1583.54 PRESSAVG: 1828800 675.344 -82.667 114.841 -82.667 498.85 156.276 112.647 168.193 -1304.69 GPRESSAVG: 1828800 669.941 -81.4341 113.314 -93.2287 493.067 156.969 115.363 169.635 -1296.47 ENERGY: 1828800 6497.9417 12154.8486 5082.1283 248.1078 -113294.5767 1044.7959 0.9006 0.0000 35155.0466 -53110.8072 308.0067 -88265.8537 -52922.8251 308.7841 -12683.5754 -409.4614 456450.2972 -43.4986 -44.4869 SMD 1828900 -17.0343 -4.51894 -12.955 0 -0 15.2822 PRESSURE: 1828900 -10990.1 75.9249 122.732 75.9249 -11766.2 390.513 120.626 402.157 -13533.4 GPRESSURE: 1828900 836.395 107.638 119.985 246.532 650.893 181.889 170.183 229.979 -1241.26 PRESSAVG: 1828900 833.14 -30.4629 125.489 -30.4629 465.576 137.788 125.43 150.968 -1201.69 GPRESSAVG: 1828900 834.522 -36.5135 124.13 -30.7343 458.359 137.201 123.923 151.888 -1203.52 ENERGY: 1828900 6424.6192 12176.0460 5022.8031 252.8734 -113577.2589 1389.5856 1.2234 0.0000 35176.2810 -53133.8273 308.1927 -88310.1083 -52956.5336 309.3392 -12096.5553 82.0098 456480.7602 32.3433 29.7856 SMD 1829000 -16.8725 -4.10359 -12.7336 0 0 -61.9619 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1829000 -11061 -251.245 -488.547 -251.245 -12378.7 312.617 -497.479 325.442 -12972.8 GPRESSURE: 1829000 802.252 64.1644 -420.596 -27.7518 58.8716 50.267 -220.807 86.5837 -1084.61 PRESSAVG: 1829000 752.121 12.4418 39.272 12.4418 301.227 134.907 36.4626 145.983 -1176.49 GPRESSAVG: 1829000 752.903 26.3907 44.756 -4.09126 312.35 131.061 32.6233 159.107 -1184.02 TIMING: 1829000 CPU: 13062.9, 0.0229928/step Wall: 13062.9, 0.0229928/step, 34.6808 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1829000 6385.2379 12260.4158 5016.7132 245.2555 -113591.5177 1458.3326 1.1291 0.0000 35099.9319 -53124.5016 307.5238 -88224.4336 -52941.4222 309.0896 -12137.4916 -74.4967 456766.1513 -41.0475 -39.5901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1829000 WRITING COORDINATES TO DCD FILE AT STEP 1829000 WRITING COORDINATES TO RESTART FILE AT STEP 1829000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1829000 FINISHED WRITING RESTART VELOCITIES SMD 1829100 -16.9127 -3.79559 -13.005 0 -0 31.9484 PRESSURE: 1829100 -10942.4 -481.328 -447.006 -481.328 -11488.2 370.267 -450.395 393.745 -13016.2 GPRESSURE: 1829100 714.644 -267.186 -213.888 -181.775 506.684 359.581 -270.447 300.172 -1081.83 PRESSAVG: 1829100 774.717 -16.7823 12.3583 -16.7823 439.971 1.66437 7.19891 20.5415 -1201.52 GPRESSAVG: 1829100 774.234 -19.1801 2.81117 -1.25278 432.405 4.0863 13.1717 16.5888 -1193.63 ENERGY: 1829100 6338.6363 12155.4038 5029.6634 226.4876 -113341.2253 1272.3867 1.3403 0.0000 35159.3802 -53157.9270 308.0446 -88317.3072 -52968.4134 308.5528 -11815.6103 46.4991 457983.6814 4.3887 4.3349 SMD 1829200 -16.7377 -3.95177 -13.2201 0 -0 106.348 PRESSURE: 1829200 -11181.3 182.792 -218.835 182.792 -11633.9 -271.483 -225.004 -243.972 -13155 GPRESSURE: 1829200 1095.04 147.65 -20.2964 -135.743 663.112 -108.447 -252.029 -97.4337 -1144.7 PRESSAVG: 1829200 793.326 -16.4348 57.4893 -16.4348 446.827 61.7089 53.6114 87.2679 -1283.35 GPRESSAVG: 1829200 800.648 -21.495 66.9272 -22.3359 455.53 59.8763 45.1682 91.5637 -1279.85 ENERGY: 1829200 6366.2191 12230.7584 4990.5808 255.9565 -113808.6385 1513.1878 1.7541 0.0000 35310.8137 -53139.3680 309.3714 -88450.1817 -52954.2151 308.7125 -11990.0475 204.4828 456725.1833 -14.3989 -7.8904 SMD 1829300 -16.4887 -4.20903 -12.7777 0 0 -47.6977 PRESSURE: 1829300 -11480.2 70.03 475.887 70.03 -12139 -164.882 473.883 -135.902 -13211.5 GPRESSURE: 1829300 1132.4 130.748 257.282 125.917 802.6 -171.807 295.984 -53.9757 -920.979 PRESSAVG: 1829300 590.668 -26.3751 138.06 -26.3751 548.937 12.7859 133.872 43.0919 -1253.09 GPRESSAVG: 1829300 592.399 -26.8642 128.275 -28.618 547.748 17.4892 128.272 37.4688 -1241.83 ENERGY: 1829300 6418.7503 12200.3384 5035.3947 246.1981 -113718.6198 1432.4292 2.0420 0.0000 35224.0936 -53159.3735 308.6116 -88383.4671 -52975.2087 308.7596 -12276.8927 338.0065 456631.7352 -37.8284 -33.8947 SMD 1829400 -16.6609 -4.25349 -12.5185 0 0 -138.095 PRESSURE: 1829400 -11985.6 -37.5125 298.172 -37.5125 -11905.2 572.826 294.145 593.401 -13578.9 GPRESSURE: 1829400 194.223 -32.7301 194.801 100.722 740.822 455.02 40.8773 442.888 -1406.91 PRESSAVG: 1829400 553.123 116.314 95.2094 116.314 503.102 110.754 91.8388 135.984 -1010.24 GPRESSAVG: 1829400 546.797 112.965 102.675 119.197 500.687 106.485 93.7821 138.724 -1022.63 ENERGY: 1829400 6358.8895 12228.3959 4971.6837 245.5000 -113212.0448 1267.1377 1.3153 0.0000 34965.9507 -53173.1720 306.3499 -88139.1227 -52991.3610 308.3219 -12489.8836 -157.2892 458248.3732 15.3279 8.2846 SMD 1829500 -16.5673 -3.92028 -13.0309 0 -0 39.5644 PRESSURE: 1829500 -11671.7 234.249 -2.78347 234.249 -11322.7 206.418 -11.0038 207.643 -13600.4 GPRESSURE: 1829500 355.86 95.3577 -93.4269 165.691 638.996 51.2021 -234.342 16.0947 -1482.91 PRESSAVG: 1829500 648.322 62.7947 68.7836 62.7947 610.904 204.668 62.8854 213.043 -1268.43 GPRESSAVG: 1829500 645.322 70.311 72.9596 55.3837 602.803 202.48 69.2051 208.591 -1269.49 ENERGY: 1829500 6400.0202 12293.4297 4977.6188 262.7992 -113559.6837 1312.1942 0.3188 0.0000 35105.7183 -53207.5845 307.5745 -88313.3028 -53022.6799 308.3692 -12198.2615 -162.6834 456571.1972 -3.0666 -7.1229 SMD 1829600 -16.7367 -3.80305 -12.6481 0 0 -93.7787 PRESSURE: 1829600 -11743.5 427.014 72.7547 427.014 -11691.3 210.169 76.559 219.113 -13486.5 GPRESSURE: 1829600 676.472 412.288 117.069 313.567 409.548 306.353 -87.357 341.993 -1382.39 PRESSAVG: 1829600 709.09 121.794 135.716 121.794 646.764 174.569 131.736 181.078 -1254.87 GPRESSAVG: 1829600 713.538 119.573 120.45 125.476 649.099 173.228 142.061 191.164 -1264.48 ENERGY: 1829600 6499.6042 12243.6519 4996.7877 251.2221 -113536.6907 1116.6862 1.1092 0.0000 35134.6921 -53292.9373 307.8283 -88427.6295 -53111.4832 309.7419 -12307.0902 -98.7906 455918.6370 33.6627 32.7205 SMD 1829700 -16.8481 -4.09411 -12.4387 0 0 -166.851 PRESSURE: 1829700 -11454.3 323.078 112.504 323.078 -11297.8 658.345 114.889 662.046 -14002.2 GPRESSURE: 1829700 654.563 207.683 28.8515 270.749 675.065 373.889 4.00439 401.848 -1819.27 PRESSAVG: 1829700 656.764 93.9211 -72.8434 93.9211 645.641 206.911 -65.7767 213.401 -1269.21 GPRESSAVG: 1829700 657.94 94.0188 -57.7373 97.5113 648.432 215.494 -73.1168 209.095 -1265.26 ENERGY: 1829700 6453.4241 12302.3455 4983.7696 252.7136 -113803.7529 1311.7643 1.1345 0.0000 35126.1130 -53372.4883 307.7532 -88498.6013 -53190.4369 308.8365 -12251.4340 -163.2156 455674.4298 11.0647 13.7028 SMD 1829800 -16.9063 -4.36993 -13.0314 0 -0 38.6959 PRESSURE: 1829800 -11742.8 430.285 -140.865 430.285 -10981.1 252.71 -140.516 256.705 -13373.8 GPRESSURE: 1829800 653.606 174.353 31.3305 339.493 780.654 324.883 37.5732 237.309 -1326.9 PRESSAVG: 1829800 661.019 151.689 5.2296 151.689 726.45 222.218 7.12746 228.214 -1373.73 GPRESSAVG: 1829800 655.952 148.035 11.4956 155.881 730.175 221.337 16.9231 212.854 -1367.31 ENERGY: 1829800 6364.4710 12168.7968 4997.1060 240.7654 -113646.9859 1272.8085 1.4509 0.0000 35160.4459 -53441.1413 308.0540 -88601.5872 -53251.7192 308.3756 -12032.5786 35.7878 456336.1811 4.5806 6.2739 SMD 1829900 -17.0738 -4.51909 -12.9548 0 -0 11.7415 PRESSURE: 1829900 -11924 247.419 -116.139 247.419 -11272.1 83.6101 -116.163 83.0237 -14145.3 GPRESSURE: 1829900 742.596 217.507 52.1118 331.041 391.448 127.077 11.4605 99.5441 -1789.49 PRESSAVG: 1829900 614.425 106.064 120.624 106.064 594.114 163.526 121.329 164.657 -1327.09 GPRESSAVG: 1829900 631.12 102.808 114.54 107.33 591.017 160.831 110.463 165.803 -1324.5 ENERGY: 1829900 6399.9086 12093.8720 5042.8094 245.5307 -113803.6066 1281.1577 1.5959 0.0000 35225.9766 -53512.7557 308.6281 -88738.7324 -53327.9559 308.4929 -12447.1337 -218.4806 455967.1831 -39.5169 -34.1223 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1830000 -17.0154 -3.90547 -12.6873 0 0 -81.5435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1830000 -11278.8 -237.302 -250.64 -237.302 -10917.7 202.7 -247.338 200.484 -13722.1 GPRESSURE: 1830000 1054.32 -283.751 -210.252 -23.4498 1215.01 131.631 105.777 21.9187 -1315.06 PRESSAVG: 1830000 613.367 115.992 65.2024 115.992 749.279 144.201 66.7688 142.312 -1458.36 GPRESSAVG: 1830000 604.915 119.445 64.8557 123.037 745.523 141.251 59.9208 142.465 -1459.29 TIMING: 1830000 CPU: 13085.8, 0.022978/step Wall: 13085.8, 0.022978/step, 34.6521 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830000 6407.8764 12117.3998 5020.6798 238.8758 -113786.4174 1358.1202 1.4309 0.0000 35087.1614 -53554.8732 307.4119 -88642.0346 -53377.3276 308.2330 -11972.8744 318.0907 455178.0549 -31.9032 -36.2847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1830000 WRITING COORDINATES TO DCD FILE AT STEP 1830000 WRITING COORDINATES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART VELOCITIES SMD 1830100 -17.0648 -3.28237 -12.8271 0 0 -33.3289 PRESSURE: 1830100 -11841.1 -339.773 36.6379 -339.773 -11850.1 312.692 37.9017 316.348 -14416.2 GPRESSURE: 1830100 487.339 -307.451 190.874 -137.799 543.433 109.858 196.933 198.497 -1874.43 PRESSAVG: 1830100 578.674 35.5362 127.985 35.5362 830.448 214.296 131.978 216.681 -1389.5 GPRESSAVG: 1830100 579.547 28.851 122.408 28.8659 832.074 219.824 143.196 228.013 -1394.16 ENERGY: 1830100 6333.2201 12196.9544 5041.0623 256.2732 -113676.9794 1189.3009 0.8348 0.0000 35157.7028 -53501.6310 308.0299 -88659.3337 -53308.6931 307.7864 -12702.4987 -281.2200 455011.2377 6.5420 5.8199 SMD 1830200 -17.2711 -3.06243 -13.0059 0 -0 28.4645 PRESSURE: 1830200 -12108.2 0.668044 -95.9422 0.668044 -11267.3 96.626 -98.8916 103.295 -14168.5 GPRESSURE: 1830200 376.81 96.5734 -67.5366 11.4637 669.109 -154.368 99.5332 19.4919 -1859.14 PRESSAVG: 1830200 624.48 51.4313 27.933 51.4313 816.271 108.85 26.218 115.703 -1359.81 GPRESSAVG: 1830200 621.289 67.0495 19.4451 53.3409 823.93 100.203 24.5507 122.019 -1357.84 ENERGY: 1830200 6324.0024 12208.2645 5011.1621 240.6107 -113407.1379 1130.7696 0.6607 0.0000 34935.2065 -53556.4614 306.0806 -88491.6679 -53372.1164 306.6169 -12514.6473 -271.0731 455680.8531 26.9788 29.1268 SMD 1830300 -17.3452 -3.70275 -12.944 0 -0 6.60102 PRESSURE: 1830300 -11780.5 65.1465 -111.711 65.1465 -11626.5 242.91 -107.966 247.086 -13237 GPRESSURE: 1830300 719.347 -136.597 -153.126 98.6773 472.156 38.3322 10.2181 95.2943 -1075.19 PRESSAVG: 1830300 540.215 80.5607 50.6304 80.5607 785.911 164.941 51.548 169.184 -1310.01 GPRESSAVG: 1830300 547.702 73.9032 50.5988 73.7566 775.148 175.359 40.022 167.166 -1317.84 ENERGY: 1830300 6320.0209 12232.6245 5039.4975 250.7491 -113427.0720 1111.2519 0.1388 0.0000 34983.9011 -53488.8881 306.5072 -88472.7892 -53300.7883 307.1629 -12214.6545 38.7705 456483.6335 5.3706 1.6698 SMD 1830400 -17.2393 -4.3852 -12.9218 0 0 -1.46403 PRESSURE: 1830400 -11694 39.9341 156.606 39.9341 -11475.1 89.3357 162.462 99.8851 -13980.9 GPRESSURE: 1830400 567.686 -47.9338 101.251 52.0554 681.774 -38.0328 187.264 -107 -1604.35 PRESSAVG: 1830400 580.136 92.0302 60.0199 92.0302 696.311 121.928 65.4481 130.555 -1242.42 GPRESSAVG: 1830400 573.578 81.5315 69.0678 86.8377 694.33 113.831 67.4297 130.718 -1231.49 ENERGY: 1830400 6322.0355 12270.0646 5026.1459 231.3865 -113946.1248 1476.8069 0.8929 0.0000 35209.4612 -53409.3313 308.4834 -88618.7925 -53227.1096 307.8187 -12383.3272 -118.2979 455150.9239 11.3438 12.1395 SMD 1830500 -16.987 -4.08948 -12.711 0 0 -75.0315 PRESSURE: 1830500 -11943.4 161.407 47.1464 161.407 -10804.4 426.219 46.976 426.799 -13509.7 GPRESSURE: 1830500 508.783 66.9044 61.7561 207.713 1131.1 176.293 50.161 157.469 -1263.98 PRESSAVG: 1830500 747.903 96.0194 51.2621 96.0194 698.443 119.879 55.1894 124.41 -1480.34 GPRESSAVG: 1830500 751.85 105.88 47.629 96.5025 695.916 120.099 71.307 120.948 -1478.78 ENERGY: 1830500 6381.8464 12220.3406 5080.7862 239.8642 -113726.3700 1274.5057 1.1898 0.0000 35204.3172 -53323.5199 308.4383 -88527.8371 -53148.4741 309.0677 -12085.8497 125.3028 455064.5909 -11.3317 -10.3393 SMD 1830600 -16.6686 -3.60689 -12.6614 0 0 -92.6241 PRESSURE: 1830600 -11720.2 455.113 180.907 455.113 -11265.5 -187.701 179.948 -193.081 -14009 GPRESSURE: 1830600 763.751 148.334 217.088 273.635 739.399 -64.549 187.415 -109.616 -1726.72 PRESSAVG: 1830600 749.915 77.807 74.8436 77.807 664.169 33.6252 76.6964 34.6285 -1418.61 GPRESSAVG: 1830600 749.691 74.2164 87.2493 86.3177 669.655 35.3272 54.3047 37.8005 -1416.85 ENERGY: 1830600 6326.0454 12418.9971 4989.3999 246.6669 -113631.7554 1168.2157 0.3623 0.0000 35087.3115 -53394.7567 307.4132 -88482.0681 -53213.2699 308.5949 -12331.5782 -74.5226 455539.1116 -1.5076 0.8311 SMD 1830700 -16.2822 -3.35408 -12.8168 0 0 -38.9699 PRESSURE: 1830700 -11608.5 181.13 -36.9146 181.13 -11069.5 -167.88 -35.8103 -171.226 -13488.1 GPRESSURE: 1830700 996.882 -75.9797 37.6724 26.443 970.828 -23.9037 90.0486 -397.912 -1189.48 PRESSAVG: 1830700 621.412 152.098 28.0528 152.098 664.446 8.34726 29.2797 3.98486 -1349.32 GPRESSAVG: 1830700 624.785 144.528 14.8128 152.41 663.02 22.5605 43.4293 -0.0492609 -1355.55 ENERGY: 1830700 6387.0559 12192.0975 5073.8873 265.1084 -113865.4855 1384.7801 0.5050 0.0000 35139.5471 -53422.5042 307.8709 -88562.0514 -53240.6894 308.3065 -12055.3404 259.4084 455997.4948 -21.1533 -22.5824 SMD 1830800 -16.8388 -3.58115 -12.9647 0 -0 12.0408 PRESSURE: 1830800 -11662.3 79.2887 376.771 79.2887 -12035.1 81.6358 373.597 70.9757 -13965.4 GPRESSURE: 1830800 441.296 -5.28649 256.004 62.9043 -8.49003 147.58 278.508 75.3984 -1900.38 PRESSAVG: 1830800 590.045 164.173 69.6995 164.173 689.481 17.6692 71.651 7.73512 -1295.39 GPRESSAVG: 1830800 588.906 168.799 73.3462 154.302 691.018 18.5808 67.4992 6.17349 -1296.31 ENERGY: 1830800 6526.9045 12337.2845 5010.4838 247.8610 -113784.3906 1136.1385 1.0384 0.0000 35113.4083 -53411.2716 307.6418 -88524.6799 -53222.1705 308.9772 -12554.2702 -489.1910 456257.0706 -5.2891 -5.4634 SMD 1830900 -17.5152 -3.5472 -13.164 0 -0 80.9259 PRESSURE: 1830900 -11916.5 -133.011 161.31 -133.011 -11355.5 65.0123 153.259 52.199 -12746.4 GPRESSURE: 1830900 687.379 -29.5606 -23.3144 9.87376 653.515 23.5402 -30.5785 125.087 -921.588 PRESSAVG: 1830900 643.987 80.353 -33.2025 80.353 634.543 72.1784 -37.9101 57.7423 -1185.56 GPRESSAVG: 1830900 647.728 79.2789 -33.4481 99.5773 633.747 57.6261 -25.1768 53.8253 -1187.21 ENERGY: 1830900 6449.0489 12409.5399 5002.0771 242.2983 -113673.0853 1316.2838 1.3303 0.0000 34834.4994 -53418.0075 305.1982 -88252.5069 -53243.3904 308.0856 -12006.1132 139.7689 455769.4684 30.9890 31.4215 SMD 1831000 -17.7412 -3.8299 -13.4076 0 -0 165.233 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1831000 -11767.1 174.859 725.923 174.859 -11424.6 2.12351 726.456 0.608249 -13242.9 GPRESSURE: 1831000 977.547 119.616 397.737 186.436 1037.02 123.537 251.279 113.497 -865.133 PRESSAVG: 1831000 653.455 57.8361 19.7888 57.8361 558.249 150.33 15.9019 139.696 -1253.98 GPRESSAVG: 1831000 653.609 73.9722 20.1637 43.7073 559.168 151.591 5.97912 136.812 -1255.9 TIMING: 1831000 CPU: 13108.9, 0.0230375/step Wall: 13108.9, 0.0230375/step, 34.7354 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1831000 6308.5159 12181.2880 5043.0087 247.8780 -113787.2516 1446.2179 1.3648 0.0000 35181.7992 -53377.1790 308.2410 -88558.9782 -53184.1398 307.9755 -12144.8593 383.1457 454965.5209 -14.0912 -14.3752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1831000 WRITING COORDINATES TO DCD FILE AT STEP 1831000 WRITING COORDINATES TO RESTART FILE AT STEP 1831000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1831000 FINISHED WRITING RESTART VELOCITIES SMD 1831100 -17.0721 -3.83099 -13.1985 0 -0 92.2453 PRESSURE: 1831100 -11549.5 216.678 457.541 216.678 -11050.6 79.7572 454.636 79.3517 -13213.9 GPRESSURE: 1831100 912.948 -56.5654 253.848 45.513 1164.93 -3.0851 207.092 184.677 -1059.79 PRESSAVG: 1831100 625.543 34.0746 102.259 34.0746 755.583 138.857 98.7351 138.136 -1226.94 GPRESSAVG: 1831100 621.945 25.2817 102.145 23.5699 755.906 137.667 95.6504 140.445 -1221.44 ENERGY: 1831100 6325.9509 12248.4181 5018.2965 256.1548 -113999.8320 1435.2509 0.9805 0.0000 35334.5371 -53380.2432 309.5792 -88714.7803 -53189.3443 308.2365 -11938.0481 339.3644 454429.1820 51.3960 52.1365 SMD 1831200 -16.9701 -3.77082 -12.6193 0 0 -109.309 PRESSURE: 1831200 -11605.7 229.423 -169.587 229.423 -11818.8 -216.984 -174.558 -210.738 -13658.7 GPRESSURE: 1831200 607.073 281.095 79.1271 287.325 544.581 -225.081 41.5329 -54.2528 -1530.69 PRESSAVG: 1831200 564.909 106.413 48.9117 106.413 711.983 75.7476 44.3597 80.2302 -1312.97 GPRESSAVG: 1831200 561.51 115.201 54.1441 107.045 710.349 76.5508 53.2214 80.8545 -1316.8 ENERGY: 1831200 6445.2819 12293.8871 4984.5102 235.6197 -113868.1200 1197.8013 1.3748 0.0000 35291.0333 -53418.6117 309.1981 -88709.6450 -53231.1491 308.8025 -12361.0643 -126.3436 454904.4493 -12.0249 -14.9802 LDB: ============= START OF LOAD BALANCING ============== 13121.2 LDB: ============== END OF LOAD BALANCING =============== 13121.2 SMD 1831300 -16.9457 -3.80167 -12.8459 0 0 -30.9404 PRESSURE: 1831300 -12244.3 29.2888 138.262 29.2888 -12276.1 -59.4618 140.808 -54.6756 -14401.8 GPRESSURE: 1831300 32.0611 104.905 213.042 74.5578 40.0436 -53.0449 215.439 81.0054 -1865.36 PRESSAVG: 1831300 641.86 28.826 8.42083 28.826 613.115 64.5913 9.20341 71.3078 -1318.25 GPRESSAVG: 1831300 635.921 17.8213 13.6393 48.2073 619.604 61.9264 5.24158 79.8556 -1315.77 ENERGY: 1831300 6490.1130 12246.8240 5054.5173 244.1974 -113696.7265 956.2608 1.6668 0.0000 35300.7066 -53402.4407 309.2828 -88703.1473 -53211.6890 308.4754 -12974.0661 -597.7531 455553.5160 -21.0921 -20.0802 LDB: ============= START OF LOAD BALANCING ============== 13123.5 LDB: TIME 13123.5 LOAD: AVG 1.51715 MAX 1.5661 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23314 LDB: TIME 13123.5 LOAD: AVG 1.51715 MAX 1.5661 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23314 LDB: ============== END OF LOAD BALANCING =============== 13123.5 SMD 1831400 -17.2092 -3.9243 -13.0613 0 -0 43.5387 PRESSURE: 1831400 -11375.3 -342.977 -11.3483 -342.977 -11089.2 90.4984 -6.04483 89.5364 -13701.9 GPRESSURE: 1831400 970.918 -268.219 27.4039 -321.371 988.085 50.7145 -140.37 -23.9398 -1301.93 PRESSAVG: 1831400 664.384 23.9786 79.3906 23.9786 681.178 -7.91789 83.917 -5.61551 -1317.51 GPRESSAVG: 1831400 668.733 33.5752 74.1561 19.9892 676.204 -8.82976 80.0749 -4.15266 -1316.51 ENERGY: 1831400 6412.5867 12291.7174 5076.1585 224.0165 -113804.4322 1214.6196 0.7134 0.0000 35161.4092 -53423.2109 308.0624 -88584.6201 -53239.3990 308.2705 -12055.4906 219.0232 454608.2857 9.3502 9.4767 SMD 1831500 -16.743 -4.03086 -13.5108 0 -0 199.329 PRESSURE: 1831500 -11244.4 -337.521 -172.928 -337.521 -11226.3 206.681 -176.596 209.653 -13626.2 GPRESSURE: 1831500 893.083 -167.734 -56.2752 -179.785 948.981 58.4943 -149.947 224.014 -1367.07 PRESSAVG: 1831500 568.118 -8.37922 85.3015 -8.37922 673.976 -37.6375 86.0967 -37.2828 -1307.18 GPRESSAVG: 1831500 574.335 -15.3255 76.376 -6.25962 674.546 -32.46 86.3851 -44.8725 -1315.53 ENERGY: 1831500 6414.1196 12155.2622 5040.3653 239.3509 -113637.2395 1253.1440 0.2666 0.0000 35261.2043 -53273.5264 308.9367 -88534.7307 -53086.2367 307.9349 -12032.2909 158.3314 456050.8929 -21.6937 -22.2149 SMD 1831600 -17.1363 -3.76141 -13.373 0 -0 151.132 PRESSURE: 1831600 -11813.2 84.161 -11.376 84.161 -11116 82.3441 -8.80103 73.6608 -12899.4 GPRESSURE: 1831600 596.736 93.1156 132.435 92.34 965.424 28.4354 -211.99 194.572 -1072.6 PRESSAVG: 1831600 686.54 63.293 -31.6842 63.293 578.193 71.0357 -32.8656 67.4808 -1207.53 GPRESSAVG: 1831600 685.71 61.7168 -19.0426 56.2009 571.591 72.7318 -29.5866 67.2176 -1205.97 ENERGY: 1831600 6418.6037 12223.2626 5039.7964 257.0652 -113497.9571 1341.2445 1.2574 0.0000 34962.6397 -53254.0875 306.3209 -88216.7272 -53066.8418 307.8225 -11942.8807 163.1863 457297.6567 19.0672 17.1109 SMD 1831700 -17.4914 -3.50774 -13.381 0 -0 153.535 PRESSURE: 1831700 -12013.3 -168.966 -146.091 -168.966 -11538 344.345 -137.797 343.892 -13379 GPRESSURE: 1831700 244.068 147.143 -193.283 85.5854 535.042 235.25 52.1553 259.107 -1258.28 PRESSAVG: 1831700 599.788 34.2544 -55.4661 34.2544 564.331 143.73 -50.1414 140.346 -1237.45 GPRESSAVG: 1831700 597.171 28.7435 -63.4919 40.7434 569.07 143.956 -53.2847 137.279 -1234.62 ENERGY: 1831700 6338.5672 12248.2151 5058.6172 240.6008 -113523.7852 1262.6937 1.4656 0.0000 35128.3250 -53245.3007 307.7725 -88373.6257 -53057.3703 308.1106 -12310.0788 -159.7248 456922.6907 -24.4425 -22.7927 SMD 1831800 -17.4687 -3.43476 -13.7667 0 -0 287.199 PRESSURE: 1831800 -11575.4 -107.249 -90.3106 -107.249 -11236.9 182.498 -94.1112 197.906 -13845.2 GPRESSURE: 1831800 567.367 13.7255 73.3151 35.3376 945.857 281.495 -107.7 187.962 -1482.02 PRESSAVG: 1831800 582.428 41.0652 51.4111 41.0652 526.567 189.69 54.2273 196.793 -1196.47 GPRESSAVG: 1831800 584.099 48.7017 47.7676 34.4762 524.412 187.431 53.3486 191.88 -1192.94 ENERGY: 1831800 6334.4546 12181.6403 5004.3187 248.3612 -113813.3689 1527.5795 1.1631 0.0000 35220.6829 -53295.1686 308.5817 -88515.8515 -53102.4833 308.4727 -12219.1848 10.4010 456876.0796 -29.1582 -28.1435 SMD 1831900 -17.0735 -3.39694 -13.9843 0 -0 362.431 PRESSURE: 1831900 -11379.7 -71.6405 -90.9148 -71.6405 -11583.2 158.733 -94.0024 180.99 -13313.9 GPRESSURE: 1831900 966.369 -169.833 -100.986 -148.448 743.998 59.0348 -327.472 299.984 -909.828 PRESSAVG: 1831900 675.883 107.165 -11.0778 107.165 561.024 151.004 -15.1216 168.74 -1258.41 GPRESSAVG: 1831900 667.965 113.698 -8.92204 104.343 559.785 152.954 -18.3061 177.032 -1255.83 ENERGY: 1831900 6377.1969 12297.1610 5091.9806 259.7519 -113968.6055 1545.0884 2.2522 0.0000 35104.4440 -53290.7304 307.5633 -88395.1744 -53101.9374 308.7042 -12092.2558 266.8463 455892.5002 -7.1667 -9.3593 SMD 1832000 -16.8795 -2.81642 -13.7395 0 -0 277.045 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1832000 -11822.4 -155.576 -737.332 -155.576 -11294.4 134.207 -738.998 153.15 -13176.2 GPRESSURE: 1832000 554.778 45.3431 -519.307 -39.8574 636.561 129.269 -473.518 35.8681 -991.818 PRESSAVG: 1832000 668.364 72.8789 8.547 72.8789 502.713 191.532 6.28524 214.458 -1114.15 GPRESSAVG: 1832000 668.846 60.0702 8.41216 78.0802 508.546 190 18.5427 223.935 -1120.11 TIMING: 1832000 CPU: 13132.1, 0.0231969/step Wall: 13132.1, 0.0231969/step, 34.9693 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1832000 6352.4903 12283.0549 5079.8570 240.4046 -113711.9926 1334.9186 2.4535 0.0000 35163.4175 -53255.3962 308.0800 -88418.8137 -53071.8811 308.3398 -12097.6596 66.5070 456393.7180 18.9761 19.0931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1832000 WRITING COORDINATES TO DCD FILE AT STEP 1832000 WRITING COORDINATES TO RESTART FILE AT STEP 1832000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1832000 FINISHED WRITING RESTART VELOCITIES SMD 1832100 -16.7136 -2.52536 -13.5782 0 -0 220.67 PRESSURE: 1832100 -11486.8 -148.421 33.2207 -148.421 -11478 413.563 29.662 427.532 -13687.7 GPRESSURE: 1832100 851.102 -32.5414 125.652 -44.2287 654.691 308.015 -32.2317 170.9 -1488.45 PRESSAVG: 1832100 543.689 -79.1914 -90.0344 -79.1914 655.831 104.508 -91.9113 124.048 -1234.04 GPRESSAVG: 1832100 555.067 -64.7359 -84.4607 -82.0968 655.549 96.1494 -102.373 116.915 -1238.04 ENERGY: 1832100 6401.5236 12296.1620 5063.2196 270.5219 -114107.5589 1590.5384 1.4961 0.0000 35225.9255 -53258.1719 308.6277 -88484.0974 -53069.5453 309.5016 -12217.5105 5.7826 455033.4002 -11.5082 -9.1408 SMD 1832200 -16.7445 -2.75083 -13.4272 0 -0 167.856 PRESSURE: 1832200 -11523.4 -259.994 -25.4602 -259.994 -11293.2 13.7967 -33.7129 16.555 -13368.7 GPRESSURE: 1832200 685.028 -191.422 -108.182 -388.886 971.901 -170.545 -23.9913 -117.397 -1270.79 PRESSAVG: 1832200 720.579 -64.2568 -5.37653 -64.2568 669.195 59.7224 -13.102 64.3751 -1345.58 GPRESSAVG: 1832200 716.833 -64.634 -13.4698 -60.1472 662.391 60.2554 -0.892756 60.5198 -1345.53 ENERGY: 1832200 6380.7701 12302.3761 5023.4691 234.1997 -113404.0263 1131.7748 1.2628 0.0000 35135.2994 -53194.8745 307.8336 -88330.1738 -53011.1158 309.3397 -12061.7552 128.7114 455933.2273 14.7314 11.2317 SMD 1832300 -17.3577 -3.18329 -13.4258 0 -0 167.013 PRESSURE: 1832300 -11307.9 -29.0185 66.063 -29.0185 -11801 -87.0829 65.0888 -82.6563 -13097.4 GPRESSURE: 1832300 1006.04 51.3711 127.278 38.9451 485.724 -126.672 11.8312 1.22728 -996.439 PRESSAVG: 1832300 615.304 79.4809 35.0678 79.4809 557.515 39.7868 29.082 43.325 -1225.62 GPRESSAVG: 1832300 615.127 74.1862 27.6398 81.0763 561.308 48.0762 23.804 43.0087 -1220.07 ENERGY: 1832300 6440.0479 12227.0823 5061.0900 260.7559 -113797.8492 1375.7066 1.5478 0.0000 35222.1516 -53209.4671 308.5946 -88431.6186 -53029.1924 308.8130 -12068.7781 165.1078 454942.0695 -17.6006 -14.5447 SMD 1832400 -17.4931 -3.8742 -13.0617 0 -0 40.2094 PRESSURE: 1832400 -11735.9 299.868 -224.151 299.868 -11628.9 -113.953 -226.37 -112.327 -13900.5 GPRESSURE: 1832400 632.504 214.778 104.925 91.9091 572.121 -83.0325 97.7797 16.6293 -1797.89 PRESSAVG: 1832400 777.681 73.0912 -34.4017 73.0912 546.424 53.8734 -35.4563 57.069 -1308.16 GPRESSAVG: 1832400 770.593 68.5478 -21.3801 74.8842 545.368 54.0149 -34.7427 57.7226 -1305.32 ENERGY: 1832400 6454.2470 12349.0661 5016.7342 256.4187 -113614.7657 1176.5125 0.9579 0.0000 35206.8660 -53153.9632 308.4607 -88360.8292 -52965.3522 309.0321 -12421.7729 -197.7551 456109.1220 5.3136 3.5463 SMD 1832500 -17.677 -3.96029 -12.7508 0 0 -68.1495 PRESSURE: 1832500 -11805.8 459.596 -328.467 459.596 -12020.1 398.816 -328.452 404.835 -13901.4 GPRESSURE: 1832500 563.123 158.891 -62.8407 164.971 506.157 233.656 -128.705 221.09 -1695.87 PRESSAVG: 1832500 680.234 118.479 -20.5324 118.479 618.522 -30.2847 -20.757 -26.4522 -1397.76 GPRESSAVG: 1832500 686.436 119.596 -19.1386 117.111 612.398 -22.7092 -17.3072 -22.6237 -1402.51 ENERGY: 1832500 6387.2292 12272.3402 5005.2351 253.9219 -113587.4283 1304.3568 0.8363 0.0000 35229.9112 -53133.5976 308.6626 -88363.5088 -52952.0203 308.7894 -12575.7841 -208.8629 456336.2740 -32.9997 -34.5592 SMD 1832600 -17.3327 -3.65018 -12.9785 0 -0 10.612 PRESSURE: 1832600 -11300.8 347.825 -246.399 347.825 -12111.1 -113.711 -245.792 -111.621 -13497.5 GPRESSURE: 1832600 521.384 23.0507 134.121 55.0473 328.33 -198.173 40.9203 53.25 -1076.86 PRESSAVG: 1832600 774.088 40.4647 8.5054 40.4647 566.943 34.8291 8.71806 36.822 -1321.21 GPRESSAVG: 1832600 767.84 31.3183 1.30925 51.238 573.098 25.5141 3.05285 35.9207 -1311 ENERGY: 1832600 6384.5110 12315.1886 5085.3936 237.5719 -113584.8513 1194.3821 1.1058 0.0000 35198.0223 -53168.6760 308.3832 -88366.6983 -52985.3193 309.5851 -12303.1313 -75.7136 455916.1546 6.6083 9.9780 SMD 1832700 -17.0805 -3.37025 -13.594 0 -0 224.075 PRESSURE: 1832700 -10720.7 265.179 -492.101 265.179 -11937.2 148.411 -493.703 159.224 -12672 GPRESSURE: 1832700 1260.79 122.984 19.7361 1.83718 437.647 6.56205 -277.053 119.832 -642.116 PRESSAVG: 1832700 707.327 15.6345 -53.6403 15.6345 539.815 68.5833 -51.3445 72.7453 -1249.09 GPRESSAVG: 1832700 712.989 33.9177 -48.8217 5.84969 541.776 74.6253 -47.6399 68.1632 -1252.07 ENERGY: 1832700 6410.4483 12187.7057 5043.8769 259.6852 -113700.7181 1493.9717 1.3229 0.0000 35144.6762 -53159.0312 307.9158 -88303.7074 -52981.8472 309.0333 -11776.6266 352.1071 455353.0280 -0.6511 0.8996 SMD 1832800 -16.8646 -3.72395 -13.3345 0 -0 133.575 PRESSURE: 1832800 -11683.8 71.4739 -34.3769 71.4739 -11664.1 -101.234 -41.3612 -94.6255 -13636 GPRESSURE: 1832800 713.781 155.189 -7.4933 128.874 525.901 1.30922 263.643 -140.7 -1467.9 PRESSAVG: 1832800 752.044 7.32767 -31.8127 7.32767 561.086 36.1816 -34.6112 44.7509 -1306.53 GPRESSAVG: 1832800 750.555 10.0249 -21.9126 9.5237 564.223 35.2777 -38.3022 40.9306 -1311.52 ENERGY: 1832800 6450.6051 12313.2370 5033.2981 241.1433 -113448.5232 1203.3327 1.5440 0.0000 35137.0367 -53068.3264 307.8489 -88205.3631 -52880.4478 308.8246 -12327.9664 -76.0723 456550.1675 2.2015 1.0862 SMD 1832900 -17.0696 -3.92018 -12.854 0 0 -33.6983 PRESSURE: 1832900 -11938.6 -2.30607 -69.4672 -2.30607 -11740.4 -71.1869 -73.7838 -74.3105 -13647.1 GPRESSURE: 1832900 595.014 38.7397 -11.0953 109.015 569.779 -61.7863 7.86896 -132.822 -1470.04 PRESSAVG: 1832900 591.085 44.4758 -5.91907 44.4758 530.196 97.5328 -13.2242 100.095 -1116.97 GPRESSAVG: 1832900 597.567 40.0499 -24.7158 40.3026 526.786 99.0682 -17.319 107.482 -1125.79 ENERGY: 1832900 6400.1433 12405.9022 5022.5020 239.4702 -113361.7905 1077.0384 0.8456 0.0000 35200.9719 -53014.9170 308.4090 -88215.8888 -52828.2762 309.2487 -12442.0569 -101.7483 456789.1808 1.4379 -0.4804 SMD 1833000 -17.0137 -3.41223 -12.8919 0 0 -20.8797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1833000 -10874 -33.0703 -276.216 -33.0703 -11740.5 -297.806 -283.251 -311.171 -13269.6 GPRESSURE: 1833000 1230.05 154.98 -405.285 9.44458 659.85 -65.5929 -304.717 -307.645 -921.644 PRESSAVG: 1833000 762.343 65.5923 -50.7274 65.5923 559.789 53.3763 -58.7306 43.8104 -1298.37 GPRESSAVG: 1833000 755.38 63.2428 -40.5956 59.4386 552.561 45.4266 -57.7744 47.5701 -1297.27 TIMING: 1833000 CPU: 13155.1, 0.0230032/step Wall: 13155.1, 0.0230032/step, 34.671 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1833000 6483.8515 12176.5395 4997.6796 251.7311 -113462.4025 1278.4011 0.9684 0.0000 35296.3539 -52976.8775 309.2447 -88273.2314 -52790.5935 309.4010 -11961.3633 322.7508 455978.2437 7.9217 3.5576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1833000 WRITING COORDINATES TO DCD FILE AT STEP 1833000 WRITING COORDINATES TO RESTART FILE AT STEP 1833000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1833000 FINISHED WRITING RESTART VELOCITIES SMD 1833100 -16.6411 -3.52793 -12.8208 0 0 -45.9232 PRESSURE: 1833100 -12040.2 19.7257 176.932 19.7257 -11993.8 -194.21 179.233 -200.13 -13175.8 GPRESSURE: 1833100 442.202 58.4339 122.665 70.229 396.398 -166.3 152.844 -165.497 -1100.51 PRESSAVG: 1833100 619.368 60.7229 -33.4419 60.7229 539.531 81.1959 -36.5909 72.0811 -1236.13 GPRESSAVG: 1833100 605.061 48.0665 -34.059 61.2987 550.007 89.6617 -30.3429 61.1041 -1232.29 ENERGY: 1833100 6407.9324 12191.9443 5020.5396 261.8428 -113358.2163 1079.8746 0.5761 0.0000 35346.3802 -53049.1262 309.6830 -88395.5065 -52866.2258 309.5263 -12403.2645 -87.3042 456652.3590 -25.7442 -25.7401 SMD 1833200 -16.6441 -3.49534 -12.843 0 0 -38.5658 PRESSURE: 1833200 -12102.2 -317.185 -225.065 -317.185 -11477.3 385.108 -221.676 375.9 -13527.2 GPRESSURE: 1833200 292.593 -64.7147 -9.66606 -123.566 663.197 406.783 -173.586 159.011 -1440.98 PRESSAVG: 1833200 668 -10.89 -55.8356 -10.89 688.637 63.983 -50.8308 54.4504 -1315.61 GPRESSAVG: 1833200 681.968 -3.84847 -49.1361 0.703231 686.656 60.9679 -48.38 52.555 -1317.14 ENERGY: 1833200 6355.2604 12351.2668 5029.4367 249.7884 -113489.0595 1160.0393 0.8586 0.0000 35278.1596 -53064.2498 309.0853 -88342.4094 -52875.9086 309.2588 -12368.9199 -161.7314 456709.4971 13.6747 17.1629 SMD 1833300 -16.7027 -3.88565 -12.7068 0 0 -86.2249 PRESSURE: 1833300 -11333.2 239.63 -215.541 239.63 -11726.3 252.715 -216.699 244.923 -13766.5 GPRESSURE: 1833300 547.361 113.547 10.1166 119.826 466.17 107.159 -34.3846 16.5674 -1685.11 PRESSAVG: 1833300 572.922 36.3208 -41.0587 36.3208 687.39 46.8599 -41.6311 37.7662 -1155.37 GPRESSAVG: 1833300 560.651 28.6777 -43.575 30.3828 688.047 38.8469 -53.6832 44.7295 -1158.68 ENERGY: 1833300 6420.6187 12212.4723 5023.7384 249.1747 -113368.7087 1136.5881 0.7785 0.0000 35119.6720 -53205.6659 307.6967 -88325.3379 -53022.3174 308.7473 -12275.3453 -223.8590 457509.4476 34.9801 30.0066 SMD 1833400 -16.9261 -4.79319 -12.8846 0 0 -24.7941 PRESSURE: 1833400 -11007 -180.976 -282.766 -180.976 -11158.7 190.533 -284.874 180.114 -12746.9 GPRESSURE: 1833400 1036.16 -241.898 -162.14 -184.493 1183.03 5.1636 -229.188 -96.6325 -936.907 PRESSAVG: 1833400 577.574 35.3378 -5.22854 35.3378 630.88 -54.9557 -6.22545 -63.5135 -1334.85 GPRESSAVG: 1833400 578.901 43.0658 -8.61085 26.9839 638.308 -52.8158 0.810062 -61.1203 -1334.15 ENERGY: 1833400 6427.6056 12180.1972 5047.9569 256.8187 -113709.9302 1496.3929 0.8301 0.0000 35083.0232 -53217.1058 307.3756 -88300.1289 -53037.7078 308.4157 -11637.5296 427.4259 456042.4186 -42.1311 -38.9818 SMD 1833500 -17.047 -4.73678 -12.999 0 -0 14.5844 PRESSURE: 1833500 -11781.8 170.679 -154.377 170.679 -11841.4 -83.0413 -162.723 -78.0256 -13733.6 GPRESSURE: 1833500 187.535 -91.2589 -55.0991 24.2825 251.73 34.7885 -102.655 -32.9283 -1738.74 PRESSAVG: 1833500 540.495 1.49177 19.1627 1.49177 646.81 38.6348 14.9495 34.4313 -1192.51 GPRESSAVG: 1833500 546.811 -5.48973 16.464 -0.209635 645.107 46.5229 15.7866 23.6734 -1184.15 ENERGY: 1833500 6505.0962 12146.3326 5029.6725 249.5863 -113411.2259 1006.1904 1.1710 0.0000 35188.2952 -53284.8817 308.2980 -88473.1769 -53106.4115 308.7952 -12452.2798 -433.1599 456162.1151 -1.7341 2.5908 SMD 1833600 -17.0036 -4.29548 -12.8986 0 0 -20.6432 PRESSURE: 1833600 -11577.1 322.292 -317.098 322.292 -11589 -111.19 -312.296 -109.933 -12900.4 GPRESSURE: 1833600 1045.23 151.521 -216.885 -47.4288 844.31 -4.87446 -44.8138 -99.5012 -591.349 PRESSAVG: 1833600 529.79 26.642 -25.2701 26.642 629.457 35.1671 -25.2999 38.2864 -1244.16 GPRESSAVG: 1833600 536.737 31.3613 -17.5079 32.4989 618.514 35.1571 -28.6988 53.2037 -1246.04 ENERGY: 1833600 6354.7658 12194.9264 5008.4748 257.6530 -113598.3570 1452.1611 0.7182 0.0000 35139.3908 -53190.2669 307.8695 -88329.6577 -53005.5380 308.8476 -12022.1944 432.7305 455514.4012 -28.3052 -30.2619 SMD 1833700 -17.2696 -3.87803 -13.1317 0 -0 59.9827 PRESSURE: 1833700 -12162.2 274.782 -156.929 274.782 -11635 -185.933 -160.533 -179.4 -13598.5 GPRESSURE: 1833700 538.643 145.958 -117.556 74.0627 845.34 -128.88 17.4349 -202.606 -1342.6 PRESSAVG: 1833700 513.275 99.826 -16.8846 99.826 670.68 5.19117 -16.0577 10.9845 -1234.52 GPRESSAVG: 1833700 507.879 108.476 -27.3135 99.6214 675.361 1.77795 -7.5958 1.693 -1239.85 ENERGY: 1833700 6400.1367 12405.0065 5093.4161 228.8641 -113823.8144 1466.8087 0.8477 0.0000 35086.1965 -53142.5382 307.4034 -88228.7347 -52955.7804 308.2970 -12465.2451 13.7929 455809.9540 -16.8563 -18.8704 SMD 1833800 -17.0102 -3.90459 -13.2628 0 -0 105.175 PRESSURE: 1833800 -11938.4 263.873 -395.469 263.873 -11166.1 -4.56061 -395.434 -5.10193 -13425.3 GPRESSURE: 1833800 542.724 -9.67669 -171.865 -61.1316 748.327 -160.867 -151.912 5.70058 -1399.08 PRESSAVG: 1833800 637.163 90.463 -51.6338 90.463 680.344 56.8762 -52.9895 59.3525 -1323 GPRESSAVG: 1833800 630.252 76.842 -47.9836 87.6999 681.847 48.1961 -49.1023 65.1639 -1326.7 ENERGY: 1833800 6365.1105 12111.2206 5036.9109 249.4114 -113060.9943 1023.8494 2.1286 0.0000 35170.3246 -53102.0382 308.1405 -88272.3628 -52911.9506 309.0160 -12176.6094 -36.0096 456347.9568 -1.8321 -4.8662 SMD 1833900 -16.5489 -3.84457 -13.5326 0 -0 198.58 PRESSURE: 1833900 -11721.6 42.2626 -186.19 42.2626 -10889.3 244.64 -192.466 240.934 -13026.1 GPRESSURE: 1833900 1020.56 -17.8698 -207.384 63.1657 1099.14 55.6809 98.769 89.052 -845.543 PRESSAVG: 1833900 722.004 84.6986 32.8822 84.6986 739.843 42.5283 32.1891 40.9959 -1349.13 GPRESSAVG: 1833900 723.165 88.5523 27.4172 89.8967 743.638 55.8194 27.6731 32.3156 -1338.93 ENERGY: 1833900 6389.2177 12312.1491 5019.2698 260.3932 -113796.2851 1548.2243 2.2337 0.0000 35191.0080 -53073.7893 308.3217 -88264.7973 -52887.3404 308.5083 -11879.0026 424.7181 454970.3771 37.5725 42.6253 SMD 1834000 -16.3765 -3.53649 -13.4823 0 -0 180.733 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1834000 -11925.4 -214.168 39.37 -214.168 -11363.2 -148.209 38.1743 -147.923 -13120 GPRESSURE: 1834000 456.736 -108.214 -24.1094 -107.201 734.794 -108.445 195.017 -104.79 -1053.55 PRESSAVG: 1834000 567.353 29.9839 50.4206 29.9839 694.516 46.2295 45.3967 40.8053 -1333.54 GPRESSAVG: 1834000 571.521 36.9383 57.0892 26.7496 688.783 40.9797 43.7259 57.4412 -1337.54 TIMING: 1834000 CPU: 13178.1, 0.023017/step Wall: 13178.1, 0.023017/step, 34.6854 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1834000 6448.1718 12189.5798 5040.8470 256.3904 -113319.8780 1186.5418 0.9002 0.0000 35146.8638 -53050.5832 307.9350 -88197.4469 -52865.3073 308.9886 -12136.1923 45.9939 456442.9802 -23.8893 -25.7466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1834000 WRITING COORDINATES TO DCD FILE AT STEP 1834000 WRITING COORDINATES TO RESTART FILE AT STEP 1834000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1834000 FINISHED WRITING RESTART VELOCITIES SMD 1834100 -17.1153 -3.50958 -12.8345 0 0 -44.6573 PRESSURE: 1834100 -11283 -129.776 92.5932 -129.776 -11272.3 75.9811 95.1466 67.3504 -13639.8 GPRESSURE: 1834100 338.958 -26.4465 8.2289 -201.059 545.664 180.243 187.48 73.6367 -1542.49 PRESSAVG: 1834100 683.768 -28.5321 114.61 -28.5321 778.902 -7.9468 115.728 -11.1548 -1425.45 GPRESSAVG: 1834100 677.08 -27.0303 109.962 -28.4686 770.704 -10.019 112.387 -22.5539 -1424.07 ENERGY: 1834100 6438.0520 12249.0753 4994.9740 252.0097 -113300.3046 1113.4750 0.8014 0.0000 35252.9299 -52998.9872 308.8642 -88251.9171 -52813.4697 309.1691 -12065.0352 -219.2908 456404.8118 12.4079 7.9056 SMD 1834200 -17.2311 -3.52497 -12.8124 0 0 -52.6549 PRESSURE: 1834200 -11702.6 -413.49 110.266 -413.49 -12052.9 158.964 114.688 154.151 -14036.3 GPRESSURE: 1834200 395.459 -226.96 168.599 -271.789 304.328 190.018 172.422 232.221 -1416.29 PRESSAVG: 1834200 628.901 -14.2777 134.188 -14.2777 719.126 37.4902 138.563 31.9268 -1366.47 GPRESSAVG: 1834200 639.35 -12.2996 133.642 -7.59243 734.067 36.6875 136.579 33.6188 -1361.26 ENERGY: 1834200 6398.6334 12258.6364 5024.4124 248.5976 -113133.6243 931.6036 0.4768 0.0000 35215.9905 -53055.2737 308.5406 -88271.2642 -52861.0872 308.7303 -12597.2570 -238.8357 457006.4519 -6.1465 4.0506 SMD 1834300 -17.0582 -3.83497 -12.9827 0 -0 6.14051 PRESSURE: 1834300 -10869.9 -259.106 83.551 -259.106 -10832.7 -92.0124 88.3768 -89.3458 -13401.9 GPRESSURE: 1834300 1098.93 -7.04333 87.2584 -20.0759 925.348 165.371 103.96 90.4433 -993.443 PRESSAVG: 1834300 666.508 5.90414 125.953 5.90414 734.328 151.058 131.999 150.691 -1418.22 GPRESSAVG: 1834300 665.017 2.67945 133.161 -2.31459 726.701 160.351 140.13 149.974 -1420.29 ENERGY: 1834300 6259.7196 12264.1289 5052.2513 255.5882 -113383.2497 1177.0762 0.4541 0.0000 35270.4862 -53103.5452 309.0181 -88374.0314 -52917.2101 308.4164 -11701.5031 343.6106 455613.5820 -5.7952 -9.5246 SMD 1834400 -16.8916 -4.01575 -12.989 0 -0 8.00259 PRESSURE: 1834400 -11714.7 -357.044 367.478 -357.044 -12031.4 203.607 366.384 199.488 -14286.6 GPRESSURE: 1834400 391.158 -124.082 253.458 -82.6993 167.869 335.505 277.76 35.8495 -1865.84 PRESSAVG: 1834400 764.024 -40.1553 171.128 -40.1553 729.829 47.1708 172.684 45.411 -1475.38 GPRESSAVG: 1834400 756.943 -32.0752 170.379 -46.7989 730.415 52.6135 163.733 43.441 -1480.74 ENERGY: 1834400 6401.1279 12229.8460 5019.7272 241.7594 -113535.6936 1133.0431 0.3888 0.0000 35365.2166 -53144.5846 309.8480 -88509.8012 -52952.1888 308.6153 -12677.5614 -435.6040 456134.8690 6.1576 2.2058 SMD 1834500 -17.0864 -4.22527 -12.8954 0 0 -24.8808 PRESSURE: 1834500 -11683.8 -310.211 347.759 -310.211 -11570.1 202.238 346.274 207.356 -13645.3 GPRESSURE: 1834500 538.293 -309.11 152.633 -147.549 856.94 359.139 227.529 116.948 -1132.76 PRESSAVG: 1834500 724.133 29.221 115.985 29.221 652.954 148.718 114.831 149.707 -1293.17 GPRESSAVG: 1834500 730.72 28.3909 113.041 27.5063 654.53 142.442 112.62 143.223 -1292.61 ENERGY: 1834500 6329.9922 12342.1416 4919.1191 252.6247 -113566.8855 1292.1115 0.5771 0.0000 35212.7569 -53217.5624 308.5123 -88430.3193 -53025.9323 309.0542 -12299.7255 87.4927 456295.4381 27.9734 30.8800 SMD 1834600 -17.0714 -4.13611 -12.9916 0 -0 8.1937 PRESSURE: 1834600 -11535.1 221.201 -113.721 221.201 -11454.3 155.226 -111.037 162.473 -13963.3 GPRESSURE: 1834600 851.651 152.379 -54.3138 120.411 499.814 378.283 -184.731 236.323 -1751.45 PRESSAVG: 1834600 689.161 36.7584 110.852 36.7584 698.836 52.6781 113.544 60.8308 -1423.56 GPRESSAVG: 1834600 688.491 32.228 112.959 38.6564 694.526 45.3259 107.85 77.2695 -1422 ENERGY: 1834600 6406.4677 12384.6363 4994.7164 254.8138 -113615.9982 1205.7788 1.2424 0.0000 35136.1565 -53232.1862 307.8412 -88368.3427 -53044.7902 308.7253 -12317.5587 -133.3279 456765.1243 -11.8553 -12.9937 SMD 1834700 -17.1248 -4.35048 -12.8704 0 0 -34.2578 PRESSURE: 1834700 -11696.2 286.855 280.649 286.855 -11008.6 -170.664 283.177 -169.218 -13286.6 GPRESSURE: 1834700 536.703 97.6238 83.5474 75.459 767.036 119.933 292.412 107.488 -1126.75 PRESSAVG: 1834700 708.776 34.3066 137.559 34.3066 675.561 45.7872 139.87 48.264 -1323.1 GPRESSAVG: 1834700 712.79 26.178 138.455 29.1377 670.999 49.0154 142.267 44.7363 -1322.81 ENERGY: 1834700 6400.6827 12281.9447 4934.7233 256.4645 -113510.9225 1164.5690 0.7343 0.0000 35189.3720 -53282.4321 308.3074 -88471.8041 -53093.5533 309.0281 -11997.1169 58.9952 456638.4717 20.4130 20.3259 SMD 1834800 -16.8238 -4.50065 -12.8673 0 0 -35.6902 PRESSURE: 1834800 -11915.3 477.294 472.092 477.294 -11315.5 46.0243 472.671 46.7284 -13950.1 GPRESSURE: 1834800 423.087 219.85 428.435 267.421 349.87 -80.8125 193.275 85.0073 -1664.67 PRESSAVG: 1834800 690.894 66.3246 196.749 66.3246 715.752 -8.04313 199.186 -10.6787 -1408 GPRESSAVG: 1834800 688.673 63.7807 189.39 85.7586 719.97 -6.20481 213.993 -24.4299 -1402.97 ENERGY: 1834800 6390.2678 12232.5854 4977.5582 240.0064 -113333.7051 1060.4605 0.8655 0.0000 35151.9559 -53280.0054 307.9796 -88431.9613 -53096.3439 308.1327 -12393.6372 -297.2374 456504.0407 -0.4516 1.8905 SMD 1834900 -16.2435 -4.6366 -12.8145 0 0 -54.3643 PRESSURE: 1834900 -11120.5 362.522 423.796 362.522 -11246.2 138.328 422.848 142.803 -13562.4 GPRESSURE: 1834900 916.692 175.987 289.883 97.8031 894.592 20.8688 217.24 84.2692 -1212.23 PRESSAVG: 1834900 719.076 -25.3568 193.888 -25.3568 725.831 114.344 193.538 118.438 -1435.32 GPRESSAVG: 1834900 714.182 -13.9367 199.118 -30.4414 730.746 106.805 188.593 126.212 -1435.56 ENERGY: 1834900 6470.2643 12281.9924 5000.1131 249.8118 -113572.6007 1367.1605 1.1482 0.0000 34969.6109 -53232.4994 306.3820 -88202.1103 -53054.1568 308.4897 -11976.3755 199.6855 455126.4485 3.1958 3.1225 SMD 1835000 -16.2421 -4.35481 -12.8352 0 0 -47.5359 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1835000 -11686.4 -23.9703 595.664 -23.9703 -11592.8 98.7018 595.31 108.897 -13450.6 GPRESSURE: 1835000 936.8 -20.6061 437.333 -32.7079 781.327 -161.386 356.707 112.19 -1214.08 PRESSAVG: 1835000 649.194 66.2855 126.293 66.2855 779.039 14.7632 126.608 23.8333 -1349.52 GPRESSAVG: 1835000 657.317 57.0515 125.444 66.684 782.8 13.4864 121.829 15.7927 -1353.23 TIMING: 1835000 CPU: 13201.1, 0.0230174/step Wall: 13201.1, 0.0230174/step, 34.6796 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1835000 6412.8181 12229.6246 4951.7098 265.5560 -113277.3007 1075.1293 1.1605 0.0000 35089.3705 -53251.9320 307.4312 -88341.3025 -53068.3746 308.6307 -12243.2611 168.0154 453987.1926 26.2383 28.9619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1835000 WRITING COORDINATES TO DCD FILE AT STEP 1835000 WRITING COORDINATES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART VELOCITIES SMD 1835100 -16.7678 -4.20918 -12.9047 0 0 -23.7256 PRESSURE: 1835100 -11923.5 -517.801 487.283 -517.801 -11963.5 7.04265 484.319 18.4222 -13974 GPRESSURE: 1835100 709.832 -140.04 265.239 -109.45 325.649 14.1076 266.241 -162.006 -1445.39 PRESSAVG: 1835100 706.881 -54.4127 166.885 -54.4127 560.807 21.5807 165.313 32.4035 -1380.22 GPRESSAVG: 1835100 708.768 -53.6146 166.455 -50.5925 559.722 25.5998 163.617 44.8259 -1373.52 ENERGY: 1835100 6383.2305 12275.2590 5014.9238 250.3530 -113611.4840 1222.4590 1.3711 0.0000 35200.9902 -53262.8972 308.4092 -88463.8875 -53074.1401 307.9355 -12620.3244 -136.6364 454529.3936 -37.5120 -35.0102 SMD 1835200 -17.2146 -3.9382 -13.0617 0 -0 30.456 PRESSURE: 1835200 -11662.9 -358.644 171.843 -358.644 -11411.6 -223.569 170.846 -204.66 -13476.3 GPRESSURE: 1835200 605.434 -140.266 358.344 -110.038 820.88 -101.852 53.9663 -159.804 -1219.11 PRESSAVG: 1835200 612.802 63.6101 166.471 63.6101 756.735 -42.1999 165.388 -28.9472 -1251.66 GPRESSAVG: 1835200 610.058 66.5936 156.93 61.2678 755.081 -35.9077 169.012 -27.7965 -1267.03 ENERGY: 1835200 6396.6555 12347.2389 5050.0639 237.7483 -113291.5721 999.6752 2.7217 0.0000 35124.3996 -53133.0691 307.7381 -88257.4687 -52945.3631 308.5700 -12183.6028 69.0680 454425.3239 39.2941 32.7019 LDB: ============= START OF LOAD BALANCING ============== 13213.3 LDB: ============== END OF LOAD BALANCING =============== 13213.3 SMD 1835300 -17.2501 -3.96455 -13.0833 0 -0 37.6061 PRESSURE: 1835300 -11533.6 -273.066 -325.7 -273.066 -12011.3 -15.9513 -320.424 17.2626 -13394 GPRESSURE: 1835300 883.386 -200.04 -104.582 80.379 548.4 16.7919 -29.2643 161.348 -1213.56 PRESSAVG: 1835300 665.544 32.1556 119.515 32.1556 588.125 12.7775 121.512 39.0092 -1322.15 GPRESSAVG: 1835300 662.024 21.0658 133.448 25.4435 590.073 16.4813 133.193 33.2579 -1313.82 ENERGY: 1835300 6286.8516 12418.4460 5046.7628 259.6459 -113536.9565 1310.6346 2.8666 0.0000 35064.7977 -53146.9513 307.2159 -88211.7491 -52963.3211 309.4719 -12312.9633 72.7410 454833.7709 -22.8264 -20.5759 LDB: ============= START OF LOAD BALANCING ============== 13215.7 LDB: TIME 13215.7 LOAD: AVG 1.50858 MAX 1.5698 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22715 LDB: TIME 13215.7 LOAD: AVG 1.50858 MAX 1.5698 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22715 LDB: ============== END OF LOAD BALANCING =============== 13215.7 SMD 1835400 -16.6727 -4.01811 -13.522 0 -0 189.668 PRESSURE: 1835400 -11710.9 -201.613 55.4809 -201.613 -11653.3 -237.116 65.7803 -209.998 -13033.4 GPRESSURE: 1835400 593.714 -174.348 272.2 -209.866 397.938 -265.702 144.175 -118.702 -1077.56 PRESSAVG: 1835400 608.724 6.28419 70.1398 6.28419 627.45 -39.6961 78.2143 -9.17152 -1264.7 GPRESSAVG: 1835400 612.266 15.4295 65.5017 -7.03365 621.557 -44.6771 70.5756 -6.45466 -1260.15 ENERGY: 1835400 6387.9392 12241.1476 5033.8897 259.3558 -113229.3897 1086.5613 2.7033 0.0000 35073.6397 -53144.1531 307.2934 -88217.7928 -52965.7244 308.4458 -12132.5228 -28.6366 455687.6780 -9.5102 -8.7747 SMD 1835500 -17.031 -3.87923 -13.0593 0 -0 28.5965 PRESSURE: 1835500 -11392.1 57.284 -115.128 57.284 -11609.1 324.848 -109.329 334.394 -12918.3 GPRESSURE: 1835500 544.826 -54.7695 22.5836 -57.6734 632.086 86.5354 -27.675 150.073 -997.07 PRESSAVG: 1835500 634.96 58.4993 58.5503 58.4993 601.582 -19.0297 66.705 0.680331 -1147.46 GPRESSAVG: 1835500 628.978 52.0438 59.9139 77.4844 603.588 -26.9656 62.5096 -9.5459 -1151.95 ENERGY: 1835500 6458.5376 12323.0716 5019.7109 244.0428 -113643.0467 1359.0810 0.5005 0.0000 35083.8880 -53154.2143 307.3832 -88238.1023 -52976.7435 308.4858 -11973.1603 59.9470 455891.6829 29.6932 26.8726 SMD 1835600 -17.1986 -3.8849 -12.5951 0 0 -133.034 PRESSURE: 1835600 -11706.8 170.232 183.145 170.232 -11116.5 -1.45195 193.125 12.7714 -12988.8 GPRESSURE: 1835600 306.675 328.653 114.587 225.024 815.931 5.61481 105.342 45.781 -935.928 PRESSAVG: 1835600 570.633 75.7722 90.3043 75.7722 569.492 43.1719 97.348 54.0988 -1165.49 GPRESSAVG: 1835600 575.26 85.7714 90.0257 69.908 561.13 51.3321 93.1619 59.905 -1160.65 ENERGY: 1835600 6376.6988 12321.8997 4992.5597 241.2462 -113417.9752 1218.0385 1.3327 0.0000 35127.2270 -53138.9726 307.7629 -88266.1996 -52949.3911 307.8845 -11937.3822 62.2259 456286.2413 -8.4559 -8.0867 SMD 1835700 -16.8695 -4.18934 -12.7734 0 0 -71.4103 PRESSURE: 1835700 -11649.9 -55.8292 -28.1141 -55.8292 -11667.2 17.0913 -20.1519 35.215 -13471.6 GPRESSURE: 1835700 432.886 89.9943 -82.0992 -92.8767 401.71 -47.7539 37.8787 -109.239 -1304.43 PRESSAVG: 1835700 654.939 -40.5011 -15.1492 -40.5011 503.308 15.2132 -4.99672 29.983 -1145.06 GPRESSAVG: 1835700 650.804 -36.3116 -14.1916 -44.4096 509.329 6.79148 -7.06504 29.4258 -1146.64 ENERGY: 1835700 6435.5498 12183.9516 5036.5697 262.8467 -113200.5802 901.0108 1.4906 0.0000 35258.4774 -53120.6836 308.9129 -88379.1610 -52930.9984 308.7947 -12262.9115 -156.6101 456404.0903 4.3941 4.4980 SMD 1835800 -16.4127 -4.36252 -12.3253 0 0 -227.455 PRESSURE: 1835800 -11274 304.34 201.236 304.34 -11415.1 223.704 214.425 246.109 -13485.6 GPRESSURE: 1835800 907.484 141.616 213.909 204.27 635.55 117.481 139.499 172.184 -1292.82 PRESSAVG: 1835800 715.74 91.9333 86.9772 91.9333 426.853 -40.177 98.3347 -17.0838 -1158.91 GPRESSAVG: 1835800 724.644 88.1704 85.0787 92.5976 424.832 -34.5328 89.7273 -19.5525 -1163.33 ENERGY: 1835800 6387.4442 12309.3164 5017.3098 249.2593 -113338.2646 1092.9504 2.9309 0.0000 35272.6358 -53006.4178 309.0369 -88279.0536 -52820.1885 309.6267 -12058.2230 83.4031 456730.9035 -5.4389 -4.6165 SMD 1835900 -16.6313 -4.11856 -12.1021 0 0 -305.322 PRESSURE: 1835900 -11145.6 -225.502 514.218 -225.502 -11636 -36.8802 530.099 -11.1781 -13404.4 GPRESSURE: 1835900 987.112 -141.029 117.867 -156.226 475.242 105.961 340.18 17.2644 -1109.62 PRESSAVG: 1835900 673.61 40.9548 147.956 40.9548 592.145 -4.49966 160.058 21.0258 -1321.02 GPRESSAVG: 1835900 655.146 54.4736 141.089 39.6002 603.117 -1.91759 173.009 28.3087 -1313.02 ENERGY: 1835900 6447.2754 12193.4538 4966.0450 264.8649 -113399.7064 1292.7347 2.5462 0.0000 35204.7370 -53028.0496 308.4420 -88232.7866 -52838.8557 308.8767 -12062.0023 117.5792 456443.3541 -18.4219 -18.2506 SMD 1836000 -17.1969 -4.10006 -12.4667 0 0 -179.016 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1836000 -11647.8 32.5791 321.23 32.5791 -11326.5 277.751 335.732 290.693 -13365.6 GPRESSURE: 1836000 712.715 -22.9499 -25.7368 20.3145 839.56 259.286 166.834 288.032 -1436.37 PRESSAVG: 1836000 757.151 72.7823 89.3112 72.7823 642.389 -27.5061 104.709 -9.18213 -1445.46 GPRESSAVG: 1836000 765.342 66.8805 93.0264 68.6297 641.938 -37.3075 108.981 -7.6222 -1452.07 TIMING: 1836000 CPU: 13224.1, 0.0230002/step Wall: 13224.1, 0.0230002/step, 34.6473 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1836000 6465.9676 12284.3687 4974.6153 223.2017 -113554.9454 1377.8666 1.6675 0.0000 35181.0239 -53046.2340 308.2343 -88227.2579 -52857.3826 308.7055 -12113.3182 38.6361 456818.5853 -15.3074 -14.9306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1836000 WRITING COORDINATES TO DCD FILE AT STEP 1836000 WRITING COORDINATES TO RESTART FILE AT STEP 1836000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1836000 FINISHED WRITING RESTART VELOCITIES SMD 1836100 -16.736 -4.16761 -12.6257 0 0 -124.125 PRESSURE: 1836100 -11058.8 -196.031 320.518 -196.031 -11760.4 274.832 333.58 285.083 -13802.1 GPRESSURE: 1836100 947.87 77.2247 2.20808 106.241 663.06 322.897 110.493 176.377 -1685.76 PRESSAVG: 1836100 686.442 -34.9513 176.62 -34.9513 658.893 114.961 190.035 127.566 -1405.49 GPRESSAVG: 1836100 688.119 -41.1229 177.7 -27.9067 660.662 116.385 189.593 118.668 -1409.03 ENERGY: 1836100 6345.3315 12274.7075 5008.8759 240.1205 -113616.1918 1320.5393 1.7497 0.0000 35347.7334 -53077.1340 309.6949 -88424.8674 -52890.9123 309.5297 -12207.1061 -24.9429 456025.7536 -20.0514 -20.0840 SMD 1836200 -16.8838 -3.98717 -12.96 0 0 -8.32406 PRESSURE: 1836200 -11380.1 193.456 265.515 193.456 -11900.2 79.7973 281.707 88.2615 -13761.4 GPRESSURE: 1836200 640.933 227.917 101.127 199.634 488.582 -32.6959 236.909 166.002 -1646.7 PRESSAVG: 1836200 811.204 131.22 142.904 131.22 598.901 34.9637 156.856 46.6766 -1441.73 GPRESSAVG: 1836200 808.056 123.462 143.948 141.387 599.791 29.0602 151.387 58.6707 -1431.56 ENERGY: 1836200 6550.9479 12241.0746 4990.5682 251.0847 -113418.1835 1132.7696 1.6428 0.0000 35150.5545 -53099.5411 307.9673 -88250.0956 -52916.5047 309.0455 -12347.2276 -172.3951 457161.6386 -10.5427 -7.9047 SMD 1836300 -16.7534 -3.55611 -13.0917 0 -0 37.0714 PRESSURE: 1836300 -11302.1 249.63 196.022 249.63 -11606.8 -84.2815 203.387 -71.1138 -13828.1 GPRESSURE: 1836300 534.787 37.6609 35.0574 227.011 612.375 -166.723 263.383 -18.999 -1707.96 PRESSAVG: 1836300 707.855 138.96 73.3587 138.96 679.315 41.7142 82.2385 50.4029 -1414.38 GPRESSAVG: 1836300 708.194 145.213 79.2199 130.804 672.321 56.9334 78.111 47.748 -1406.2 ENERGY: 1836300 6412.4478 12331.8922 4941.9811 240.9454 -113434.2648 1101.4653 0.8990 0.0000 35257.7540 -53146.8800 308.9065 -88404.6340 -52961.9730 308.7924 -12245.6656 -186.9344 456890.4425 -9.0708 -8.5608 SMD 1836400 -16.713 -3.2074 -13.0331 0 -0 16.3599 PRESSURE: 1836400 -10699.4 205.285 310.531 205.285 -11772.8 344.03 314.66 355.264 -12972.3 GPRESSURE: 1836400 1345.08 121.871 278.82 34.8279 772.672 -41.1324 132.015 280.166 -977.529 PRESSAVG: 1836400 638.975 186.392 80.7082 186.392 677.608 -11.2066 86.0095 1.05723 -1374.45 GPRESSAVG: 1836400 653.58 186.787 76.981 169.175 673.402 -14.0316 89.3749 -0.754874 -1390.7 ENERGY: 1836400 6355.1249 12142.4689 5039.1572 256.5985 -113588.1001 1305.0322 0.9544 0.0000 35298.3271 -53190.4370 309.2620 -88488.7641 -53002.6577 308.4262 -11814.8187 380.0748 456635.5301 -19.2895 -21.2401 SMD 1836500 -17.1994 -3.41486 -13.522 0 -0 185.873 PRESSURE: 1836500 -11121.8 207.883 38.3187 207.883 -11686.6 257.449 41.0765 267.658 -13725.9 GPRESSURE: 1836500 932.3 135.254 93.0344 5.11558 660.149 205.516 114.986 194.17 -1475.45 PRESSAVG: 1836500 619.225 151.683 168.325 151.683 758.348 172.779 170.274 186.536 -1369.04 GPRESSAVG: 1836500 613.477 150.122 174.314 168.718 768.08 174.852 172.562 183.482 -1367.72 ENERGY: 1836500 6507.4296 12199.6889 5012.5833 274.7643 -113626.0781 1297.4100 1.5349 0.0000 35174.8441 -53157.8231 308.1801 -88332.6671 -52976.1595 309.3929 -12178.1015 39.0005 456620.1739 2.8456 4.6132 SMD 1836600 -17.3052 -4.41765 -13.1263 0 -0 48.0611 PRESSURE: 1836600 -11824.3 213.48 -210.716 213.48 -11351.8 -469.008 -209.641 -455.789 -13672.8 GPRESSURE: 1836600 604.59 295.667 -168.649 144.009 860.995 -118.471 20.8984 -101.407 -1361.02 PRESSAVG: 1836600 701.997 129.554 86.0087 129.554 619.499 3.4524 87.7421 16.0871 -1308.72 GPRESSAVG: 1836600 698.591 120.695 82.6888 135.74 619.271 -5.1234 93.1998 33.9726 -1307.43 ENERGY: 1836600 6336.1653 12140.5561 5061.9946 251.3266 -113329.8569 1075.8044 2.1219 0.0000 35274.4427 -53187.4453 309.0527 -88461.8880 -53001.5186 308.9116 -12282.9537 34.8542 456860.7246 4.2573 3.4777 SMD 1836700 -16.9228 -4.40546 -13.1279 0 -0 48.2393 PRESSURE: 1836700 -12364.6 -41.9404 -215.666 -41.9404 -11390.2 -47.1232 -217.075 -36.3492 -13265.3 GPRESSURE: 1836700 359.522 -76.9535 -116.563 85.5315 748.604 198.833 -128.254 -38.0225 -1214.98 PRESSAVG: 1836700 664.761 70.0093 60.9978 70.0093 782.174 10.742 57.368 22.0359 -1387.54 GPRESSAVG: 1836700 666.683 74.5302 56.6771 61.3734 777.414 22.017 54.3109 4.05687 -1390.59 ENERGY: 1836700 6354.1985 12292.6831 5049.6950 242.8424 -113596.7448 1304.0954 1.4216 0.0000 35254.7920 -53097.0169 308.8806 -88351.8088 -52908.4946 308.3258 -12340.0247 -35.6169 455986.5773 19.7982 17.8374 SMD 1836800 -16.4758 -3.81896 -13.4345 0 -0 154.416 PRESSURE: 1836800 -11355.4 64.9058 143.337 64.9058 -11168.9 -57.649 144.59 -42.8051 -12971.2 GPRESSURE: 1836800 1038.44 39.8559 282.518 24.4628 1078.86 -133.038 129.851 -84.581 -1164.07 PRESSAVG: 1836800 516.606 7.83648 132.992 7.83648 587.139 -10.508 134.207 2.42957 -1157.95 GPRESSAVG: 1836800 512.935 -0.403978 132.732 11.3083 597.219 -28.0949 133.633 13.3463 -1161.35 ENERGY: 1836800 6374.9554 12275.1096 4984.6039 238.6453 -113485.2311 1331.2762 2.0148 0.0000 35171.1040 -53107.5220 308.1473 -88278.6260 -52916.8266 308.5248 -11831.8223 317.7419 455870.3091 -18.0671 -17.0654 SMD 1836900 -16.3306 -3.52926 -13.1159 0 -0 43.3846 PRESSURE: 1836900 -11918.8 120.704 3.93726 120.704 -10969.4 -24.1098 12.459 -8.84306 -13417.2 GPRESSURE: 1836900 500.077 -73.8881 82.2051 16.1994 1011.68 -28.8135 -37.8624 110.922 -1467.72 PRESSAVG: 1836900 584.163 12.0019 132.77 12.0019 630.92 27.2445 135.987 44.7791 -1156.37 GPRESSAVG: 1836900 584.273 18.0591 139.812 12.943 613.152 38.4421 137.035 43.8947 -1150.41 ENERGY: 1836900 6416.3404 12302.6651 4988.3627 240.7971 -113364.9970 1182.9823 1.4644 0.0000 35198.3760 -53034.0091 308.3863 -88232.3851 -52854.9357 308.9966 -12101.8318 14.6813 456539.5950 19.5724 15.6712 SMD 1837000 -16.5583 -3.57116 -12.677 0 0 -109.431 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1837000 -12202.6 188.364 60.7149 188.364 -11475.9 270.227 81.8391 284.2 -13093.8 GPRESSURE: 1837000 -19.3405 -0.689336 -79.6903 58.8237 397.52 116.383 -2.93354 29.0189 -1300.17 PRESSAVG: 1837000 543.191 9.3199 86.6822 9.3199 541.691 67.6323 100.383 82.7648 -1174.06 GPRESSAVG: 1837000 550.302 2.38255 79.4281 10.394 548.837 61.284 97.6143 72.4034 -1186.46 TIMING: 1837000 CPU: 13247, 0.0229238/step Wall: 13247, 0.0229238/step, 34.5258 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1837000 6397.2165 12443.2236 5013.2902 243.4691 -113743.7938 1351.8334 2.7507 0.0000 35289.9488 -53002.0615 309.1886 -88292.0103 -52810.2942 309.5879 -12257.4440 -307.3293 456571.4902 -29.7256 -29.1058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1837000 WRITING COORDINATES TO DCD FILE AT STEP 1837000 WRITING COORDINATES TO RESTART FILE AT STEP 1837000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1837000 FINISHED WRITING RESTART VELOCITIES SMD 1837100 -16.8262 -3.70033 -12.6782 0 0 -109.376 PRESSURE: 1837100 -10862.1 122.825 165.517 122.825 -11497.4 -154.067 188.731 -154.842 -13178.7 GPRESSURE: 1837100 767.357 -140.891 70.7456 149.723 446.441 -130.198 134.247 73.8464 -1140.3 PRESSAVG: 1837100 626.989 39.6404 105.386 39.6404 547.894 43.8013 126.696 51.0196 -1205.36 GPRESSAVG: 1837100 616.904 50.5753 111.262 37.6393 559.58 48.7713 129.519 50.3331 -1192.12 ENERGY: 1837100 6471.1633 12222.8688 5047.9560 245.8974 -113521.3406 1223.1945 2.2768 0.0000 35345.2737 -52962.7101 309.6733 -88307.9838 -52777.3806 310.1016 -11846.0464 24.5006 456285.1813 -10.1605 -5.2136 SMD 1837200 -17.033 -4.07205 -13.1254 0 -0 45.6563 PRESSURE: 1837200 -11806.2 -32.4706 455.566 -32.4706 -11745.2 379.586 468.485 387.969 -13254 GPRESSURE: 1837200 357.257 14.7739 363.813 -63.083 526.4 315.672 323.874 292.824 -1385.35 PRESSAVG: 1837200 590.846 56.5833 109.79 56.5833 594.503 72.8416 126.594 76.7679 -1196.25 GPRESSAVG: 1837200 601.723 50.8206 111.672 52.5536 588.751 72.0269 116.931 85.2433 -1196.81 ENERGY: 1837200 6467.8874 12181.6880 5007.4755 251.9353 -113467.1787 1224.9921 1.4100 0.0000 35268.0806 -53063.7098 308.9970 -88331.7904 -52874.5185 309.9979 -12268.4518 -167.2317 456657.9095 -3.6352 -2.1128 SMD 1837300 -16.6697 -3.58729 -13.3238 0 -0 114.213 PRESSURE: 1837300 -11652.3 -142.187 178.078 -142.187 -12069.3 73.29 178.932 82.577 -13604.6 GPRESSURE: 1837300 666.835 43.0356 61.2889 -123.478 171.075 98.8954 78.407 61.6589 -1469.48 PRESSAVG: 1837300 629.503 6.10445 54.8063 6.10445 626.361 52.6772 63.3014 61.6112 -1228.04 GPRESSAVG: 1837300 632.175 15.0682 51.8592 5.48633 624.882 57.9041 68.8839 54.2245 -1224.42 ENERGY: 1837300 6417.0903 12244.5700 5049.3120 246.9888 -113708.9310 1339.4629 0.8121 0.0000 35393.4377 -53017.2572 310.0953 -88410.6949 -52829.4281 309.6229 -12442.0547 -210.5246 456719.0509 9.2738 10.8781 SMD 1837400 -16.4918 -3.45402 -12.9139 0 0 -28.532 PRESSURE: 1837400 -11612.2 -204.869 251.586 -204.869 -12027.7 184.656 251.257 206.428 -13213.1 GPRESSURE: 1837400 829.539 -97.2995 181.812 -104.065 513.745 104.469 129.046 445.444 -1149.13 PRESSAVG: 1837400 722.668 47.3333 32.8338 47.3333 558.209 55.497 34.7871 70.197 -1245.33 GPRESSAVG: 1837400 710.826 43.8392 38.2059 51.4304 564.294 57.0597 30.7661 61.3333 -1248.44 ENERGY: 1837400 6430.0164 12149.7926 5011.9107 252.0440 -113667.2577 1205.8506 2.3775 0.0000 35650.6308 -52964.6350 312.3487 -88615.2659 -52775.7329 309.8124 -12284.2949 64.7189 455300.9312 11.8506 8.8926 SMD 1837500 -16.5086 -3.06705 -12.9874 0 0 -3.3271 PRESSURE: 1837500 -12164.1 2.41105 -91.5527 2.41105 -11742.3 -171.27 -91.5364 -142.918 -13526 GPRESSURE: 1837500 88.4423 80.4572 -128.841 63.6715 552.236 -237.329 -167.28 9.52838 -1351.49 PRESSAVG: 1837500 662.441 -5.19182 115.217 -5.19182 551.602 36.3975 116.541 61.1943 -1274.7 GPRESSAVG: 1837500 659.49 -7.31311 110.72 3.93936 543.847 26.0519 127.135 74.1655 -1267.51 ENERGY: 1837500 6398.6069 12351.7039 5033.5433 232.3349 -113524.9968 1228.8844 2.7115 0.0000 35248.2494 -53028.9625 308.8232 -88277.2119 -52842.9784 309.6879 -12477.4818 -236.9368 455746.2578 -20.2176 -21.3918 SMD 1837600 -16.8339 -3.52691 -13.4385 0 -0 153.031 PRESSURE: 1837600 -11051.8 -32.0084 -140.328 -32.0084 -11163.1 -44.036 -143.419 -33.7072 -12489 GPRESSURE: 1837600 1170.19 -70.3699 -106.633 74.7176 1078.03 -200.128 19.6507 -15.7788 -348.174 PRESSAVG: 1837600 591.177 31.2069 -3.13703 31.2069 598.153 -10.7044 -5.23094 12.0335 -1254.71 GPRESSAVG: 1837600 594.672 30.2223 -4.82782 16.892 601.887 -5.69889 1.32219 14.1332 -1259.8 ENERGY: 1837600 6416.9695 12411.2618 5014.3813 241.0137 -113799.8764 1587.4394 1.2471 0.0000 35193.9513 -52933.6122 308.3475 -88127.5635 -52749.7344 309.6692 -11567.9637 633.3475 455588.9467 -21.7930 -21.0792 SMD 1837700 -16.7995 -4.03954 -13.2886 0 -0 100.6 PRESSURE: 1837700 -11339.3 -75.2493 -74.2442 -75.2493 -11355.2 273.226 -79.6941 279.981 -12833.6 GPRESSURE: 1837700 768.641 -203.905 -13.0525 -264.51 696.985 268.416 18.7729 97.2855 -993.963 PRESSAVG: 1837700 743.525 -92.4012 22.3549 -92.4012 613.102 -39.1585 17.663 -31.9994 -1242.17 GPRESSAVG: 1837700 740.394 -81.9723 31.547 -89.3719 613.083 -39.1415 17.2623 -33.6114 -1241.48 ENERGY: 1837700 6376.5930 12422.5335 5014.8963 271.1780 -113576.5940 1361.3058 0.8540 0.0000 35209.3336 -52919.8998 308.4823 -88129.2334 -52729.9819 309.1726 -11842.7209 157.2211 455850.4285 38.1530 37.3332 SMD 1837800 -17.0584 -3.94566 -12.7124 0 0 -99.917 PRESSURE: 1837800 -11872.8 123.713 96.6331 123.713 -12093.1 375.972 99.6277 384.342 -12931.8 GPRESSURE: 1837800 309.748 -81.4262 113.721 103.451 78.6719 227.493 111.627 118.963 -1143.65 PRESSAVG: 1837800 653.17 -32.6031 73.2649 -32.6031 581.301 71.5433 68.9494 76.8681 -1302.35 GPRESSAVG: 1837800 667.76 -44.4272 60.6605 -28.8935 581.048 70.2891 62.0677 67.3513 -1306.89 ENERGY: 1837800 6463.4554 12332.3669 5058.8018 246.6557 -113624.3009 1283.9312 0.5505 0.0000 35303.9264 -52934.6130 309.3110 -88238.5394 -52745.8689 310.5446 -12299.2162 -251.7416 456195.5924 -22.6255 -19.3594 SMD 1837900 -17.093 -3.49885 -12.7667 0 0 -81.397 PRESSURE: 1837900 -11569.8 -126.712 -203.402 -126.712 -11258.2 80.641 -200.423 93.9688 -13335.3 GPRESSURE: 1837900 766.496 -57.5842 -79.351 -12.6664 961.971 -6.58918 -50.0459 24.1884 -1084.6 PRESSAVG: 1837900 671.938 -92.7218 25.5165 -92.7218 632.16 81.936 28.6625 93.7192 -1203.38 GPRESSAVG: 1837900 666.987 -91.2515 22.7841 -90.558 634.847 74.4534 34.0335 95.0039 -1201.3 ENERGY: 1837900 6475.8088 12333.5556 5008.6671 259.7451 -113430.2965 1063.3886 0.7893 0.0000 35303.0846 -52985.2574 309.3037 -88288.3420 -52804.7763 309.3161 -12054.4326 214.6224 455856.4817 33.5713 33.5116 SMD 1838000 -16.5136 -3.48736 -12.4604 0 0 -188.155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1838000 -12048.9 -10.6358 -130.004 -10.6358 -11980.7 174.971 -123.602 188.704 -13040.5 GPRESSURE: 1838000 436.867 2.31445 2.20821 84.2482 159.645 287.617 -124.016 304.352 -1116.94 PRESSAVG: 1838000 627.225 -105.902 43.0132 -105.902 551.498 61.7404 47.5366 74.7406 -1230.13 GPRESSAVG: 1838000 624.178 -110.458 57.3979 -111.446 548.275 66.8122 41.2373 78.5119 -1230.55 TIMING: 1838000 CPU: 13270, 0.0229192/step Wall: 13270, 0.0229192/step, 34.5125 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1838000 6466.9727 12449.6321 5040.9519 245.3580 -113787.9666 1293.8701 0.7772 0.0000 35226.5157 -53063.8889 308.6328 -88290.4047 -52874.9645 310.0394 -12356.7011 -173.4758 455193.2938 -17.1360 -19.3642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1838000 WRITING COORDINATES TO DCD FILE AT STEP 1838000 WRITING COORDINATES TO RESTART FILE AT STEP 1838000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1838000 FINISHED WRITING RESTART VELOCITIES SMD 1838100 -16.4938 -4.04861 -12.8817 0 0 -42.1426 PRESSURE: 1838100 -11489.3 -270.234 -125.901 -270.234 -11216.2 223.065 -126.609 237.423 -12823.1 GPRESSURE: 1838100 857.968 -86.418 -88.4914 45.8361 897.151 232.685 -237.886 144.72 -619.061 PRESSAVG: 1838100 654.868 -19.385 43.8666 -19.385 521.492 99.0972 46.2981 111.264 -1214.79 GPRESSAVG: 1838100 658.198 -15.7585 36.3355 -15.1882 516.383 103.096 41.2998 110.927 -1209.46 ENERGY: 1838100 6385.0831 12370.7550 4994.1521 261.7947 -113768.8834 1360.5432 0.9909 0.0000 35397.4725 -52998.0921 310.1306 -88395.5645 -52816.1466 310.2361 -11842.8808 378.6859 455591.8648 -12.8108 -11.6262 SMD 1838200 -16.8793 -4.77844 -13.1873 0 -0 63.6874 PRESSURE: 1838200 -12130.2 291.186 -61.2836 291.186 -12397.4 438.174 -65.7506 446.133 -13384.9 GPRESSURE: 1838200 215.774 184.262 -218.048 225.89 120.321 244.236 -6.96026 38.9574 -1194.96 PRESSAVG: 1838200 652.757 -16.0773 143.231 -16.0773 615.136 137.398 138.237 148.101 -1157.82 GPRESSAVG: 1838200 646.521 -10.9361 138.632 -16.9637 621.636 138.168 145.97 146.071 -1157.64 ENERGY: 1838200 6506.2001 12410.2690 4960.3537 249.3547 -113460.7291 1260.4102 0.5330 0.0000 35102.0748 -52971.5336 307.5425 -88073.6084 -52784.7955 309.6903 -12637.4935 -286.2891 456750.4341 36.6917 36.8406 SMD 1838300 -17.243 -4.43986 -12.999 0 0 -2.06813 PRESSURE: 1838300 -11052.2 -206.573 -50.1746 -206.573 -11310.4 377.117 -59.7443 386.153 -13155.6 GPRESSURE: 1838300 1288.92 -82.9932 29.3087 -273.073 961.909 125.987 -213.101 285.879 -905.005 PRESSAVG: 1838300 651.161 -26.5201 87.0048 -26.5201 519.694 144.922 82.7677 154.213 -1138.65 GPRESSAVG: 1838300 648.678 -27.3194 90.1778 -29.1094 518.537 143.07 73.5828 157.389 -1141.09 ENERGY: 1838300 6346.8361 12240.2702 5010.2610 223.7248 -113661.2132 1378.0851 0.8408 0.0000 35467.3839 -52993.8113 310.7432 -88461.1952 -52806.9078 309.7830 -11839.4040 448.6066 456639.1652 10.7334 8.7095 SMD 1838400 -16.9542 -3.96382 -13.2351 0 -0 79.5937 PRESSURE: 1838400 -11302.2 -289.157 36.0086 -289.157 -11393.1 -115.23 26.6879 -95.6927 -13500.6 GPRESSURE: 1838400 910.016 -102.165 47.3587 -167.623 696.732 91.5022 -19.6214 -118.693 -1094.76 PRESSAVG: 1838400 642.296 -96.2387 -14.1 -96.2387 621.963 201.63 -23.8636 216.291 -1225.24 GPRESSAVG: 1838400 646.959 -94.2491 -19.3014 -94.3614 624.918 206.353 -23.2285 218.632 -1227.28 ENERGY: 1838400 6413.4755 12292.8264 5029.7743 232.3190 -113966.8701 1471.7385 0.9854 0.0000 35464.1789 -53061.5722 310.7151 -88525.7511 -52876.8252 309.7085 -12065.3159 170.6623 455239.6367 13.0054 14.8666 SMD 1838500 -16.1766 -3.78845 -13.0992 0 -0 32.0194 PRESSURE: 1838500 -11759.7 -238.543 247.55 -238.543 -12312.3 327.864 242.005 350.76 -13626.6 GPRESSURE: 1838500 204.372 120.98 68.9196 101.76 34.7611 41.6066 88.0946 71.3851 -1419.06 PRESSAVG: 1838500 763.467 21.6639 0.430267 21.6639 474.504 56.174 -7.14404 77.5811 -1204.52 GPRESSAVG: 1838500 769.52 19.8521 5.77856 16.7583 464.563 47.8588 2.93244 78.2823 -1199.79 ENERGY: 1838500 6404.8867 12261.6786 5036.3485 241.2494 -113626.0434 1122.8608 1.9414 0.0000 35497.8207 -53059.2573 311.0098 -88557.0780 -52868.3610 310.1866 -12566.1819 -393.3082 456272.0286 11.1512 11.4305 SMD 1838600 -16.6021 -3.70461 -12.9676 0 0 -14.0254 PRESSURE: 1838600 -10851.5 -498.336 -173.096 -498.336 -11452.4 159.732 -173.23 186.831 -13127.3 GPRESSURE: 1838600 1440 -329.951 -82.3826 -212.252 897.855 -105.777 -153.67 196.138 -1055.1 PRESSAVG: 1838600 649.724 -168.679 -1.63346 -168.679 562.621 33.6505 -4.1743 56.942 -1211.39 GPRESSAVG: 1838600 643.963 -164.421 1.21893 -160.199 564.973 26.7289 -12.9679 54.8489 -1208.6 ENERGY: 1838600 6426.5037 12192.4786 5024.9671 249.5908 -113868.0113 1557.9514 3.0537 0.0000 35500.9007 -52912.5653 311.0368 -88413.4661 -52722.8586 309.3513 -11810.4011 427.5858 454989.7971 0.3175 0.1133 SMD 1838700 -16.9977 -3.7909 -12.704 0 0 -105.958 PRESSURE: 1838700 -11640.6 -77.9652 146.054 -77.9652 -11494.4 8.04286 152.404 37.3436 -13538.6 GPRESSURE: 1838700 507.246 0.565972 -141.549 49.5705 561.756 -81.1991 135.229 247.28 -1554.46 PRESSAVG: 1838700 813.128 4.21055 -27.0478 4.21056 543.285 62.5573 -23.7907 91.0716 -1242.13 GPRESSAVG: 1838700 811.165 3.27567 -25.8599 0.549183 545.365 83.2577 -19.7326 88.5247 -1253.71 ENERGY: 1838700 6529.2582 12277.7405 5015.6296 244.6535 -113650.1132 1408.3159 3.4679 0.0000 35227.2611 -52943.7865 308.6394 -88171.0476 -52761.6032 309.7168 -12224.5504 -161.8188 455802.5660 38.0944 34.2718 SMD 1838800 -17.0734 -4.01434 -12.9119 0 0 -34.0699 PRESSURE: 1838800 -11516.8 137.704 353.98 137.704 -11891.2 -196.286 359.38 -179.493 -13600.6 GPRESSURE: 1838800 536.103 118.745 394.081 22.0131 63.5189 -19.9146 260.327 -0.576793 -1795.98 PRESSAVG: 1838800 744.108 -64.1619 181.056 -64.1619 614.384 -19.7852 188.996 2.79533 -1361.74 GPRESSAVG: 1838800 748.517 -78.4924 184.636 -61.4536 615.309 -21.7783 179.213 3.04679 -1359.67 ENERGY: 1838800 6471.0118 12452.8775 5013.0450 267.7100 -113276.7457 1012.6374 1.7189 0.0000 35213.0460 -52844.6993 308.5148 -88057.7452 -52660.5456 309.7528 -12336.1965 -398.7844 456124.6515 -1.0824 1.3863 SMD 1838900 -17.0145 -4.11421 -12.5869 0 0 -147.322 PRESSURE: 1838900 -11823.9 -131.517 -205.062 -131.517 -11016.1 -127.958 -195.26 -112.215 -13535.7 GPRESSURE: 1838900 744.395 -123.457 -125.074 9.09218 955.273 58.6099 -118.058 55.124 -1210.28 PRESSAVG: 1838900 781.998 -1.44726 88.6695 -1.44726 594.6 24.5694 95.6767 39.7148 -1369.87 GPRESSAVG: 1838900 787.7 8.6702 87.5871 -8.19245 593.197 19.7703 111.982 43.5382 -1362.61 ENERGY: 1838900 6579.2516 12242.0109 5038.9676 246.3724 -113677.9357 1343.0071 2.0163 0.0000 35314.5467 -52911.7631 309.4041 -88226.3098 -52726.2138 309.8616 -12125.2454 163.1281 455900.7321 2.2437 6.0956 SMD 1839000 -16.9349 -3.58273 -12.7508 0 0 -90.7567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1839000 -11449.6 156.847 -3.87339 156.847 -11796.4 -94.7146 -4.21604 -78.7219 -13109.3 GPRESSURE: 1839000 636.296 200.327 -82.6497 289.458 423.295 -140.241 -94.0451 35.2751 -1223.25 PRESSAVG: 1839000 689.074 -3.01577 136.61 -3.01577 554.735 130.099 141.425 146.981 -1311.76 GPRESSAVG: 1839000 681.351 -7.90012 136.917 -0.655935 551.428 129.999 140.445 160.208 -1320.44 TIMING: 1839000 CPU: 13292.9, 0.0229102/step Wall: 13292.9, 0.0229102/step, 34.4926 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1839000 6459.9717 12298.1511 4994.4654 239.8521 -113181.5161 1162.1207 1.8974 0.0000 35112.6794 -52912.3782 307.6355 -88025.0577 -52732.0336 309.7514 -12118.4570 -54.5520 456861.3878 -22.6510 -29.2195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1839000 WRITING COORDINATES TO DCD FILE AT STEP 1839000 WRITING COORDINATES TO RESTART FILE AT STEP 1839000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1839000 FINISHED WRITING RESTART VELOCITIES SMD 1839100 -16.7382 -3.62376 -12.892 0 0 -42.0336 PRESSURE: 1839100 -11717.2 -93.8633 199.557 -93.8633 -11529.3 154.75 196.409 167.098 -13276.4 GPRESSURE: 1839100 623.596 -24.765 346.556 -59.4344 669.491 57.7161 170.193 179.78 -1350.17 PRESSAVG: 1839100 598.128 -64.6301 33.2096 -64.6301 536.878 -29.6607 31.5444 -16.3872 -1252.41 GPRESSAVG: 1839100 606.398 -64.5115 23.4583 -60.0599 548.29 -37.7525 26.177 -33.7776 -1251.94 ENERGY: 1839100 6399.4776 12264.2883 5064.1736 249.7778 -113538.7560 1384.3553 2.5269 0.0000 35239.7148 -52934.4417 308.7485 -88174.1565 -52745.0685 309.0398 -12174.3268 -19.0280 455972.6032 -39.1362 -32.4175 SMD 1839200 -16.7743 -3.79397 -13.203 0 -0 65.6454 PRESSURE: 1839200 -12204.2 -316.349 196.36 -316.349 -11412.2 -397.008 196.939 -389.013 -13585.8 GPRESSURE: 1839200 198.136 -163.57 311.108 0.691512 688.957 -252.172 344.488 -138.663 -1420.5 PRESSAVG: 1839200 701.002 -7.32496 112.592 -7.32496 694.834 -55.5282 111.049 -46.5339 -1214.73 GPRESSAVG: 1839200 705.429 -1.23561 128.646 -20.4921 686.95 -61.9636 102.342 -38.5628 -1209.81 ENERGY: 1839200 6355.1705 12214.0727 5058.0363 267.0494 -113424.3661 1214.4624 1.0128 0.0000 35327.9448 -52986.6171 309.5215 -88314.5619 -52797.8707 309.0999 -12400.7605 -177.8029 456069.9200 60.3680 60.8550 LDB: ============= START OF LOAD BALANCING ============== 13305.1 LDB: ============== END OF LOAD BALANCING =============== 13305.1 SMD 1839300 -16.9489 -3.97132 -12.8137 0 0 -69.9338 PRESSURE: 1839300 -11406.4 -272.363 92.4645 -272.363 -11808.7 66.0044 99.6468 77.5547 -13209.6 GPRESSURE: 1839300 1059.26 -6.17785 108.408 -43.1118 642.874 11.7256 130.292 -38.2024 -759.601 PRESSAVG: 1839300 563.199 -98.1275 94.008 -98.1275 611.849 -84.8058 97.4769 -74.8265 -1299.12 GPRESSAVG: 1839300 556.41 -103.612 81.377 -93.7638 616.229 -76.2653 107.567 -63.66 -1302.89 ENERGY: 1839300 6338.6843 12155.5787 5063.9966 251.5024 -113764.8955 1568.4023 1.7011 0.0000 35362.2833 -53022.7468 309.8223 -88385.0301 -52831.7922 309.6067 -12141.5571 314.1763 454484.0881 -41.3573 -43.4170 LDB: ============= START OF LOAD BALANCING ============== 13307.4 LDB: TIME 13307.4 LOAD: AVG 1.50388 MAX 1.54954 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22331 LDB: TIME 13307.4 LOAD: AVG 1.50388 MAX 1.54954 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22331 LDB: ============== END OF LOAD BALANCING =============== 13307.4 SMD 1839400 -16.8801 -4.33919 -12.7308 0 0 -99.0862 PRESSURE: 1839400 -11849.9 100.219 192.814 100.219 -11564.6 140.584 191.322 149.207 -13495.6 GPRESSURE: 1839400 679.5 124.88 11.4482 229.378 905.548 64.5321 211.349 134.774 -1289.22 PRESSAVG: 1839400 603.315 14.2636 21.7621 14.2636 481.005 -35.6023 25.0031 -26.6266 -1162.36 GPRESSAVG: 1839400 601.621 16.6127 28.9923 15.6643 479.742 -37.5655 23.4398 -35.5532 -1161.2 ENERGY: 1839400 6344.7227 12230.1720 4981.2498 265.3516 -113738.1344 1414.7301 1.1287 0.0000 35531.1608 -52969.6187 311.3019 -88500.7795 -52780.6874 310.4556 -12303.3554 98.6101 455636.1296 -26.0143 -26.6127 SMD 1839500 -16.4764 -4.70677 -12.8009 0 0 -75.0695 PRESSURE: 1839500 -12533.7 269.016 -300.553 269.016 -12413.3 -268.923 -296.632 -259.152 -13576.2 GPRESSURE: 1839500 -149.819 304.984 -351.556 306.15 -80.6023 -253.957 -57.7501 169.452 -1737.76 PRESSAVG: 1839500 680.177 -9.87417 60.7222 -9.87417 497.033 -1.74529 62.9251 6.77431 -1152.61 GPRESSAVG: 1839500 679.095 -10.6226 55.8814 -15.4178 491.785 9.81019 71.7755 -1.14979 -1147.89 ENERGY: 1839500 6385.2084 12247.3527 5069.6245 251.2303 -113446.1766 1054.5606 2.9086 0.0000 35473.6567 -52961.6349 310.7981 -88435.2916 -52770.9140 310.4644 -12841.0771 -656.0595 457065.2683 8.1998 7.6631 SMD 1839600 -16.162 -4.8774 -12.6285 0 0 -135.304 PRESSURE: 1839600 -11536.5 87.7158 -62.0581 87.7158 -11999.8 -455.162 -61.3432 -439.616 -13443.8 GPRESSURE: 1839600 492.924 21.1171 -19.0661 174.993 194.283 -154.316 29.8045 -200.142 -1308.87 PRESSAVG: 1839600 675.34 66.5828 48.861 66.5828 591.336 -43.8378 50.8982 -32.7458 -1160.56 GPRESSAVG: 1839600 671.125 58.1291 52.7853 75.3261 591.774 -50.4257 35.4554 -30.3527 -1159.38 ENERGY: 1839600 6483.6660 12295.2708 5068.3984 228.3823 -113312.3748 1101.9081 4.1886 0.0000 35242.4497 -52888.1109 308.7724 -88130.5606 -52706.7544 310.2475 -12326.6919 -207.2215 456547.7685 35.3702 34.5065 SMD 1839700 -16.2867 -4.73566 -12.5571 0 0 -160.466 PRESSURE: 1839700 -11215.8 240.14 -59.6148 240.14 -11880.1 134.161 -57.1506 144.167 -13183.8 GPRESSURE: 1839700 664.452 318.621 -11.0477 252.794 268.596 239.446 -39.2093 162.008 -1075.43 PRESSAVG: 1839700 641.687 30.5723 -14.1878 30.5723 553.112 -61.8875 -13.7108 -48.791 -1271.39 GPRESSAVG: 1839700 642.1 36.2511 -21.7815 28.5009 554.076 -70.4292 -12.0441 -44.6448 -1272.14 ENERGY: 1839700 6410.0983 12236.7305 5076.8178 247.4694 -113623.1435 1268.5024 3.8535 0.0000 35511.9673 -52867.7042 311.1338 -88379.6716 -52678.6333 310.4921 -12093.2174 -47.4590 455883.6895 -25.5314 -25.3219 SMD 1839800 -16.3562 -4.4443 -12.5213 0 0 -173.258 PRESSURE: 1839800 -11261.4 -122.184 -214.033 -122.184 -11512.1 422.093 -210.232 424.258 -13256.6 GPRESSURE: 1839800 602.742 -88.7231 -2.6213 24.3468 735.788 134.279 -50.2027 177.347 -1240.3 PRESSAVG: 1839800 744.881 104.104 59.7427 104.104 527.505 -70.4673 63.7371 -63.42 -1300.12 GPRESSAVG: 1839800 751.691 110.545 59.2202 107.876 532.796 -51.5723 75.708 -71.4336 -1303.53 ENERGY: 1839800 6352.5120 12449.1167 5068.7927 260.1132 -113388.2682 1236.9572 2.2406 0.0000 35263.4590 -52755.0769 308.9565 -88018.5358 -52561.9746 309.6207 -12010.0069 32.7443 456613.7560 -9.2452 -6.3481 SMD 1839900 -16.5859 -4.07946 -12.8355 0 0 -64.4475 PRESSURE: 1839900 -11428.3 -158.707 27.462 -158.707 -11759.4 281.652 26.5724 285.405 -13046 GPRESSURE: 1839900 807.199 7.75255 -19.1237 81.0496 720.168 299.414 77.4183 224.593 -1120.03 PRESSAVG: 1839900 609.989 35.6244 84.4216 35.6244 658.209 11.2998 86.8268 16.6797 -1195.33 GPRESSAVG: 1839900 617.206 26.6379 93.1439 36.878 659.294 -3.05387 76.5002 18.3387 -1194.66 ENERGY: 1839900 6397.4320 12323.1136 5058.3017 268.0113 -113386.8086 1269.7505 1.3980 0.0000 35246.8567 -52821.9449 308.8110 -88068.8015 -52641.5355 309.8268 -12077.8842 135.7792 456345.9879 24.2897 27.2797 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1840000 -16.8505 -4.45656 -12.8433 0 0 -62.0773 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1840000 -11587.5 -62.611 229.281 -62.611 -11850.3 -183.867 229.736 -182.883 -12938.9 GPRESSURE: 1840000 593.11 25.4195 -5.76946 77.5544 508.993 140.971 104.591 125.224 -772.956 PRESSAVG: 1840000 575.603 68.1503 111.448 68.1503 581.641 24.5968 108.168 24.9049 -1196.9 GPRESSAVG: 1840000 568.252 67.6116 108.029 70.4399 580.058 33.25 106.259 25.2905 -1195.34 TIMING: 1840000 CPU: 13315.8, 0.0229438/step Wall: 13315.8, 0.0229438/step, 34.5368 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840000 6315.4200 12340.3258 5042.1235 246.2022 -113365.8984 1370.7867 0.5147 0.0000 35235.7863 -52814.7392 308.7140 -88050.5255 -52633.2268 309.9023 -12125.5411 109.7156 456323.0568 -13.2203 -15.6753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1840000 WRITING COORDINATES TO DCD FILE AT STEP 1840000 WRITING COORDINATES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART VELOCITIES SMD 1840100 -17.0865 -4.45609 -12.9392 0 0 -29.1116 PRESSURE: 1840100 -11880.3 16.4606 220.74 16.4606 -12235.9 -296.738 212.442 -294.524 -13250.8 GPRESSURE: 1840100 584.568 -31.0675 -0.709027 40.9374 148.561 -71.1221 13.702 -49.2964 -1074.53 PRESSAVG: 1840100 562.423 39.7702 130.92 39.7702 489.13 -137.009 128.123 -134.939 -1045.32 GPRESSAVG: 1840100 561.631 42.044 127.567 29.6815 479.037 -123.288 135.494 -125.219 -1034.46 ENERGY: 1840100 6360.6856 12311.3395 5050.9708 257.0706 -113755.5003 1642.7585 1.7620 0.0000 35371.4141 -52759.4993 309.9023 -88130.9133 -52577.1762 310.1730 -12455.6777 -113.7998 456449.5206 2.0792 2.0701 SMD 1840200 -16.9876 -3.76692 -13.1581 0 -0 46.5751 PRESSURE: 1840200 -11556 225.528 244.134 225.528 -11604.3 -32.8739 239.845 -29.259 -12993.1 GPRESSURE: 1840200 812.39 167.887 109.301 199.891 838.929 47.1453 11.5367 191.836 -939.911 PRESSAVG: 1840200 549.975 64.5549 134.994 64.5549 502.429 -81.4019 127.481 -78.216 -1114.81 GPRESSAVG: 1840200 552.645 74.9332 135.207 60.5128 509.005 -96.7239 117.01 -83.1207 -1125.77 ENERGY: 1840200 6376.4533 12316.3670 5058.7792 274.7242 -113585.5034 1536.3601 1.4996 0.0000 35299.5901 -52721.7299 309.2731 -88021.3200 -52534.5941 310.5536 -12051.1596 237.1360 455529.9313 -20.8032 -21.3738 SMD 1840300 -16.9342 -3.25006 -12.5885 0 0 -151.65 PRESSURE: 1840300 -11728.6 35.0152 198.292 35.0152 -11474.2 -282.193 203.842 -282.597 -13233.2 GPRESSURE: 1840300 397.752 -81.2013 -4.47001 76.513 719.946 23.0443 77.3502 21.6595 -1219.52 PRESSAVG: 1840300 584.278 51.5029 91.163 51.5029 650.308 -94.418 97.9111 -92.8289 -1207.15 GPRESSAVG: 1840300 577.9 51.1455 95.3173 63.1614 659.57 -94.5117 110.049 -88.7141 -1207.31 ENERGY: 1840300 6392.5269 12244.1346 4978.4994 251.7812 -113386.9603 1294.6167 0.7729 0.0000 35452.0315 -52772.5970 310.6087 -88224.6285 -52584.8521 309.6793 -12145.3324 -33.9420 455623.5575 9.1449 10.0516 SMD 1840400 -17.091 -3.89699 -12.4004 0 0 -217.332 PRESSURE: 1840400 -11616.5 514.676 -370.708 514.676 -11766.4 -178.855 -359.312 -182.804 -13807.3 GPRESSURE: 1840400 553.037 481.42 -397.82 336.428 469.548 -2.53573 -143.168 -168.09 -1646.3 PRESSAVG: 1840400 598.014 121.564 37.1756 121.564 622.061 -60.7375 43.5929 -60.7475 -1202.86 GPRESSAVG: 1840400 598.31 108.964 29.2647 118.607 619.568 -53.3974 47.587 -59.837 -1201.19 ENERGY: 1840400 6354.6647 12327.2559 5056.2172 245.8251 -113104.8673 1203.3367 1.1153 0.0000 35177.8625 -52738.5900 308.2066 -87916.4525 -52557.1050 309.8162 -12396.7510 -207.9063 456594.5847 5.7388 5.5612 SMD 1840500 -16.8498 -4.32851 -12.5773 0 0 -156.22 PRESSURE: 1840500 -11468.4 127.911 -188.707 127.911 -11815 -20.1982 -180.954 -30.9563 -13206.2 GPRESSURE: 1840500 464.294 175.333 -225.124 76.3389 542.909 -65.8449 -105.177 -66.9831 -1208.35 PRESSAVG: 1840500 594.549 132.164 64.7154 132.164 701.038 -24.4817 73.4994 -33.494 -1251.96 GPRESSAVG: 1840500 596.584 136.894 73.7028 123.76 702.1 -35.7908 72.3004 -36.1945 -1257.73 ENERGY: 1840500 6316.1757 12428.7636 5029.2969 265.7113 -113212.3445 1175.5590 2.1133 0.0000 35371.6070 -52623.1178 309.9040 -87994.7248 -52432.1799 310.4019 -12163.1668 -67.0495 456053.9039 14.5408 13.6500 SMD 1840600 -16.9242 -4.64049 -13.1521 0 -0 43.0952 PRESSURE: 1840600 -11826.2 49.7832 392.65 49.7832 -11748.4 -458.278 397.075 -458.575 -13209.2 GPRESSURE: 1840600 557.309 -88.8103 256.018 -129.117 663.748 -267.613 140.612 -159.476 -1353.35 PRESSAVG: 1840600 639.676 83.1338 -57.8121 83.1338 627.358 -98.4835 -51.3927 -102.294 -1230.43 GPRESSAVG: 1840600 636.539 92.9689 -52.797 82.3013 626.225 -97.3046 -58.143 -104.729 -1229.29 ENERGY: 1840600 6351.2273 12399.7453 5077.7455 250.4950 -113473.6885 1302.7515 1.6981 0.0000 35483.0985 -52606.9273 310.8808 -88090.0259 -52418.1377 310.5065 -12261.2791 -44.0959 456766.2228 12.2031 11.1576 SMD 1840700 -16.9087 -4.33097 -13.2036 0 -0 60.6697 PRESSURE: 1840700 -11206.8 253.521 391.073 253.521 -10927.3 -382.612 394.731 -376.406 -12440.7 GPRESSURE: 1840700 1216.36 234.987 380.973 65.4654 1180.38 -78.7793 356.974 -63.9321 -392.442 PRESSAVG: 1840700 659.711 105.455 73.5387 105.455 538.25 -98.9357 78.9143 -95.9024 -1269.53 GPRESSAVG: 1840700 659.173 101.672 56.3456 108.261 536.535 -85.6499 81.7596 -94.2894 -1264.15 ENERGY: 1840700 6361.0784 12358.1091 5049.7137 263.6013 -113444.9651 1342.1503 1.5813 0.0000 35369.2554 -52699.4756 309.8834 -88068.7310 -52515.2364 309.7223 -11524.9422 668.0998 456000.8259 -23.8552 -22.8137 SMD 1840800 -16.9136 -3.71812 -13.1698 0 -0 48.5728 PRESSURE: 1840800 -11200.2 117.428 -122.213 117.428 -11824.6 287.496 -113.509 295.864 -13524.1 GPRESSURE: 1840800 881.427 14.5906 -123.7 -87.922 564.621 162.595 58.1423 177.577 -1318.06 PRESSAVG: 1840800 652.582 100.193 61.2927 100.193 631.289 -70.9111 65.4843 -63.6615 -1255.79 GPRESSAVG: 1840800 653.83 110.938 68.2234 96.7552 630.269 -81.5203 73.5752 -58.7245 -1254.6 ENERGY: 1840800 6347.6197 12548.8081 5026.5977 244.8027 -113389.2640 1350.8962 0.7522 0.0000 35280.0257 -52589.7616 309.1016 -87869.7873 -52399.7774 309.9212 -12182.9725 42.6616 457074.0617 9.3608 9.8320 SMD 1840900 -16.6013 -3.15477 -13.2032 0 -0 59.8331 PRESSURE: 1840900 -11165.1 262.606 -103.942 262.606 -11769.1 -84.742 -98.4739 -69.2225 -13468.1 GPRESSURE: 1840900 836.652 -13.5654 32.156 19.29 644.728 -67.381 96.0645 28.1403 -1181.68 PRESSAVG: 1840900 717.279 82.8626 130.969 82.8626 544.649 33.7838 137.43 45.602 -1346.16 GPRESSAVG: 1840900 722.94 67.5538 133.281 90.5717 541.449 31.0283 130.514 30.0253 -1346.06 ENERGY: 1840900 6325.2657 12413.0027 5025.5412 247.1603 -113502.9113 1329.0133 1.2606 0.0000 35591.6873 -52569.9803 311.8322 -88161.6676 -52381.8267 311.1247 -12134.0722 99.9005 457420.7983 -28.0775 -27.2226 SMD 1841000 -16.5343 -2.65874 -13.463 0 -0 149.716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1841000 -11169.5 42.181 44.9381 42.181 -11984 56.0732 43.7479 72.0559 -13390.7 GPRESSURE: 1841000 474.977 82.7718 19.0518 38.956 527.424 63.0755 11.4091 185.064 -1254.94 PRESSAVG: 1841000 729.859 128.415 116.279 128.415 553.97 -20.9379 116.087 -4.52785 -1238.35 GPRESSAVG: 1841000 721.168 125.121 114.608 132.348 560.077 -20.1236 110.632 6.00911 -1243.41 TIMING: 1841000 CPU: 13338.8, 0.0229748/step Wall: 13338.8, 0.0229748/step, 34.5771 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1841000 6393.3296 12357.1524 5077.5136 241.2355 -113180.5086 971.9784 0.9892 0.0000 35436.2340 -52702.0759 310.4702 -88138.3099 -52518.4375 310.6927 -12181.4041 -84.1787 457023.4768 15.1592 12.6131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1841000 WRITING COORDINATES TO DCD FILE AT STEP 1841000 WRITING COORDINATES TO RESTART FILE AT STEP 1841000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1841000 FINISHED WRITING RESTART VELOCITIES SMD 1841100 -16.9964 -3.43981 -13.3256 0 -0 101.662 PRESSURE: 1841100 -11531 -23.6172 153.075 -23.6172 -12132.1 182.345 151.14 196.472 -13719.2 GPRESSURE: 1841100 450.233 -104.582 218.78 -23.8589 163.037 -47.8218 20.4957 62.9677 -1649.4 PRESSAVG: 1841100 755.15 177.759 -1.62493 177.759 554.392 114.241 -2.77263 130.271 -1421.2 GPRESSAVG: 1841100 766.317 186.076 -0.212701 172.839 544.979 111.107 2.20693 115.981 -1425.39 ENERGY: 1841100 6355.4922 12372.4429 5032.4118 241.0893 -113187.4562 1106.1310 0.6958 0.0000 35315.0560 -52764.1371 309.4086 -88079.1931 -52569.9417 309.8402 -12460.7283 -345.3761 457226.7932 -37.2191 -38.0317 SMD 1841200 -17.5608 -3.95673 -13.0727 0 -0 13.4441 PRESSURE: 1841200 -11655.4 -181.418 151.45 -181.418 -11031.4 -28.5865 149.459 -19.8474 -12904.3 GPRESSURE: 1841200 636.388 -35.6482 219.861 -184.182 865.532 -60.7934 114.034 184.352 -1030.69 PRESSAVG: 1841200 700.998 9.4003 109.736 9.4003 656.823 147.152 106.542 158.18 -1323.64 GPRESSAVG: 1841200 697.097 10.7244 110.298 13.4991 653.132 158.056 107.111 161.569 -1315.54 ENERGY: 1841200 6356.9248 12363.9459 5073.7389 238.2937 -113252.7854 1100.0423 0.7551 0.0000 35467.8789 -52651.2057 310.7475 -88119.0847 -52466.6895 310.2837 -11863.7007 157.0761 456159.9593 11.3947 11.5632 SMD 1841300 -17.5065 -4.0783 -13.1504 0 -0 40.083 PRESSURE: 1841300 -10677.1 -130.805 -59.76 -130.805 -11336.2 321.534 -62.0693 324.927 -13378.5 GPRESSURE: 1841300 1100.08 -79.2543 142.953 -215.83 696.987 311.795 35.7378 148.62 -1209.94 PRESSAVG: 1841300 760.005 92.7048 -30.9623 92.7048 520.814 88.1447 -33.6217 93.7708 -1278.36 GPRESSAVG: 1841300 757.766 87.7876 -30.3913 90.1718 525.374 87.6362 -40.169 95.2949 -1281.4 ENERGY: 1841300 6386.4324 12307.7658 5024.2308 266.4384 -113469.9972 1351.5113 0.3806 0.0000 35421.6507 -52711.5872 310.3425 -88133.2378 -52524.4008 310.8605 -11797.2591 195.7092 455870.0842 0.8197 0.5813 SMD 1841400 -17.1769 -3.95965 -13.2349 0 -0 69.1117 PRESSURE: 1841400 -11310.4 235.965 -144.465 235.965 -12156.2 241.147 -151.423 231.445 -13387.5 GPRESSURE: 1841400 739.051 223.215 96.1082 123.505 243.214 245.152 -207.837 267.122 -1303.19 PRESSAVG: 1841400 710.795 60.0404 15.3521 60.0404 586.827 125.398 11.5955 121.201 -1311.71 GPRESSAVG: 1841400 714.012 65.3565 16.94 55.9655 592.018 115.813 13.8401 131.797 -1316.47 ENERGY: 1841400 6328.1075 12264.2777 5095.2046 239.4401 -112993.1741 1030.2819 0.6376 0.0000 35418.0565 -52617.1683 310.3110 -88035.2248 -52428.4621 310.0858 -12284.6892 -106.9740 456487.7636 -4.6948 -3.4809 SMD 1841500 -16.6575 -4.00621 -13.2197 0 -0 63.4848 PRESSURE: 1841500 -11104.9 41.9847 264.658 41.9847 -11605.1 291.839 254.411 297.111 -12802.7 GPRESSURE: 1841500 788.496 -40.9886 278.001 -7.54871 668.325 177.591 248.872 324.424 -940.275 PRESSAVG: 1841500 722.363 45.5314 128.334 45.5314 571.571 152.959 121.556 150.291 -1263.08 GPRESSAVG: 1841500 717.226 41.8244 128.279 47.2399 566.435 153.502 117.024 143.409 -1252.31 ENERGY: 1841500 6405.2326 12430.0696 5029.5770 252.6170 -113199.2396 1128.6172 0.8493 0.0000 35282.2502 -52670.0267 309.1211 -87952.2770 -52484.6169 310.7269 -11837.5582 172.1819 455847.7928 10.2849 10.4505 SMD 1841600 -16.4145 -4.08286 -13.4644 0 -0 148.112 PRESSURE: 1841600 -11862.4 326.892 -62.6789 326.892 -12012.5 348.086 -63.5187 357.592 -13910.2 GPRESSURE: 1841600 -48.5453 197.349 -71.2967 222.196 103.842 234.62 -102.646 405.216 -1999.7 PRESSAVG: 1841600 640.614 58.0791 139.524 58.0791 638.135 190.122 133.549 196.611 -1327.93 GPRESSAVG: 1841600 647.562 58.6362 133.389 61.6253 633.752 186.018 138.793 198.557 -1333.85 ENERGY: 1841600 6315.0121 12401.2822 4979.6022 248.5459 -113024.6707 825.5402 0.4593 0.0000 35591.9732 -52662.2555 311.8347 -88254.2288 -52467.0853 310.9206 -12595.0543 -648.1347 457562.3782 -16.3946 -17.5118 SMD 1841700 -16.6639 -3.77232 -13.202 0 -0 56.6167 PRESSURE: 1841700 -11398.7 56.3849 101.572 56.3849 -11088.5 445.288 106.735 445.99 -13456.1 GPRESSURE: 1841700 755.286 -145.921 -45.8962 -28.215 740.029 230.412 -2.01024 395.024 -828.092 PRESSAVG: 1841700 598.493 28.0871 17.8289 28.0871 664.884 246.382 20.0324 251.154 -1249.35 GPRESSAVG: 1841700 602.707 22.0672 25.1245 24.6766 672.432 238.134 22.5434 254.603 -1251.53 ENERGY: 1841700 6407.6590 12309.8025 5062.5316 252.5395 -113438.6753 1451.1079 1.0382 0.0000 35357.2972 -52596.6995 309.7786 -87953.9967 -52410.5957 310.4932 -11981.0832 222.4077 456346.2140 4.6749 7.8679 SMD 1841800 -16.9902 -3.69464 -13.117 0 -0 26.7329 PRESSURE: 1841800 -11688.6 -136.368 199.976 -136.368 -11468.5 167.521 200.268 172.557 -13564.2 GPRESSURE: 1841800 633.062 -162.885 135.261 -220.061 718.909 -15.4376 131.497 78.9296 -1142.91 PRESSAVG: 1841800 723.616 44.4881 177.677 44.4881 722.482 127.14 181.117 128.797 -1333.95 GPRESSAVG: 1841800 724.971 44.7395 180.597 38.8178 722.804 138.049 176.265 116.744 -1324.79 ENERGY: 1841800 6256.7990 12340.1618 5117.2371 253.9402 -113358.8579 1393.4452 0.1563 0.0000 35397.9641 -52599.1542 310.1349 -87997.1182 -52407.0635 310.3432 -12240.4268 69.6868 456752.0463 37.3839 40.9937 SMD 1841900 -16.8414 -3.6096 -13.1111 0 -0 24.3451 PRESSURE: 1841900 -11372.1 -115.229 -55.3442 -115.229 -11726.7 -101.831 -57.2466 -96.4421 -13281.5 GPRESSURE: 1841900 749.938 21.3375 -83.4768 -194.891 628.804 -128.561 -52.9846 -87.5706 -1195.78 PRESSAVG: 1841900 716.053 45.9683 96.6825 45.9683 562.206 140.329 95.9723 148.229 -1326.01 GPRESSAVG: 1841900 711.932 54.575 91.9348 45.9379 553.334 134.904 92.2773 151.769 -1335.77 ENERGY: 1841900 6414.2423 12442.7929 5029.1305 253.0285 -113435.8724 1374.5627 0.6887 0.0000 35243.7962 -52677.6306 308.7842 -87921.4268 -52495.6671 309.9290 -12126.7776 60.9863 456717.8214 -15.9173 -23.5028 SMD 1842000 -16.7423 -3.60967 -13.138 0 -0 33.3509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1842000 -11990 317.04 57.5207 317.04 -11851.1 -238.036 58.4426 -225.793 -13574.1 GPRESSURE: 1842000 409.572 279.798 95.2391 440.756 387.753 -80.8229 124.195 -102.58 -1483.92 PRESSAVG: 1842000 711.078 -13.807 48.0548 -13.807 675.512 -78.5848 48.6483 -68.6236 -1399.95 GPRESSAVG: 1842000 708.94 -17.6476 53.6557 -9.40388 682.117 -69.9981 51.558 -61.0913 -1405.45 TIMING: 1842000 CPU: 13361.7, 0.022957/step Wall: 13361.7, 0.022957/step, 34.5439 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1842000 6431.7643 12503.2001 5029.9264 262.9777 -113446.4680 1195.0056 1.4154 0.0000 35437.7250 -52584.4534 310.4833 -88022.1784 -52399.9160 310.8192 -12471.7227 -228.8650 456401.5511 -4.4523 -4.7981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1842000 WRITING COORDINATES TO DCD FILE AT STEP 1842000 WRITING COORDINATES TO RESTART FILE AT STEP 1842000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1842000 FINISHED WRITING RESTART VELOCITIES SMD 1842100 -17.1004 -3.34094 -13.2871 0 -0 84.8131 PRESSURE: 1842100 -11009.7 37.835 -13.0387 37.835 -11683.5 49.9621 -12.4347 61.3679 -14110.9 GPRESSURE: 1842100 872.546 59.9932 50.5952 -200.992 505.231 27.1993 -3.83829 110.886 -1604.68 PRESSAVG: 1842100 722.102 49.1757 119.418 49.1757 645.47 0.287299 118.357 11.5052 -1355.5 GPRESSAVG: 1842100 713.346 49.7728 114.687 38.6444 651.16 1.07922 116.274 1.75077 -1348 ENERGY: 1842100 6432.4470 12264.3126 5080.4207 265.0010 -113470.5609 1221.3450 1.7880 0.0000 35570.4269 -52634.8198 311.6460 -88205.2467 -52446.0324 311.1508 -12268.0453 -75.6359 456194.3085 4.0243 5.5018 SMD 1842200 -17.1791 -3.01592 -12.9634 0 0 -27.9877 PRESSURE: 1842200 -10732.6 -56.3336 -112.692 -56.3336 -11070.2 131.713 -113.819 143.909 -13311.3 GPRESSURE: 1842200 1203.67 77.3367 13.2932 -114.879 785.068 30.5765 -133.11 31.4619 -978.567 PRESSAVG: 1842200 755.41 58.6435 91.1313 58.6435 629.009 -90.6976 89.3976 -76.9887 -1365.29 GPRESSAVG: 1842200 749.704 64.2131 92.6667 61.0175 632.646 -84.3958 95.3848 -67.3479 -1370.22 ENERGY: 1842200 6413.0947 12334.4722 5096.5179 247.2064 -113575.5799 1374.9925 1.8072 0.0000 35533.5759 -52573.9132 311.3231 -88107.4891 -52395.0183 311.0369 -11704.6651 336.7249 455321.5205 6.3773 4.0439 SMD 1842300 -16.9728 -3.037 -12.8883 0 0 -54.4359 PRESSURE: 1842300 -11274.5 313.882 221.294 313.882 -11494.1 -83.3461 223.795 -75.2906 -13569 GPRESSURE: 1842300 679.702 426.141 280.823 415.401 696.248 -214.978 413.235 -293.633 -1488.07 PRESSAVG: 1842300 756.643 13.9751 133.912 13.9751 652.998 44.5676 135.266 55.1327 -1490.37 GPRESSAVG: 1842300 777.51 5.83262 133.114 25.8671 647.382 29.087 129.918 55.6517 -1487.1 ENERGY: 1842300 6494.6240 12335.5253 5104.3790 239.7731 -113300.2655 1231.0087 1.9232 0.0000 35245.5723 -52647.4599 308.7998 -87893.0322 -52460.3340 310.8385 -12112.5582 -37.3746 455779.8270 -26.9098 -20.7353 SMD 1842400 -16.5361 -3.3509 -12.7572 0 0 -100.328 PRESSURE: 1842400 -10802.6 166.094 -95.0317 166.094 -11380.8 18.2277 -88.2442 30.3735 -13021.6 GPRESSURE: 1842400 1170.47 164.724 97.9972 225.452 1024.52 124.093 129.696 -213.07 -768.792 PRESSAVG: 1842400 820.08 -14.9367 -80.5345 -14.9367 686.65 27.5715 -77.7046 38.8823 -1479.4 GPRESSAVG: 1842400 814.04 -8.92306 -77.9592 -29.5942 687.299 37.0985 -75.5246 25.5106 -1470.31 ENERGY: 1842400 6235.1852 12419.9284 5046.5264 257.9470 -113303.1932 1223.6760 1.2832 0.0000 35413.3739 -52705.2731 310.2700 -88118.6470 -52516.8217 310.3172 -11735.0115 475.3999 455007.3290 9.1084 10.3437 SMD 1842500 -16.8964 -3.79363 -12.9326 0 0 -39.7548 PRESSURE: 1842500 -12084.1 -186.966 -28.5303 -186.966 -12589.1 266.433 -27.7227 280.658 -13520.3 GPRESSURE: 1842500 310.911 -191.327 87.4944 -241.213 40.67 102.328 -29.2926 335.559 -1219.12 PRESSAVG: 1842500 853.353 67.8432 16.625 67.8432 621.683 13.7078 21.632 21.2033 -1386.66 GPRESSAVG: 1842500 856.003 62.7694 18.2052 80.2984 621.178 19.0372 20.5696 32.4887 -1388.44 ENERGY: 1842500 6498.5128 12387.1264 5095.5775 275.1315 -113350.7452 1171.7004 1.0697 0.0000 35290.7681 -52630.8588 309.1958 -87921.6269 -52440.6237 310.6966 -12731.1625 -289.1811 455363.8545 29.4596 29.5788 SMD 1842600 -17.5408 -4.17817 -12.9894 0 0 -20.3579 PRESSURE: 1842600 -11969.4 -258.808 -175.689 -258.808 -11836.6 -32.8099 -178.923 -26.8344 -13832.4 GPRESSURE: 1842600 298.894 -288.451 -77.1661 -135.411 549.293 -103.644 26.051 -12.7634 -1296.03 PRESSAVG: 1842600 679.916 1.39906 74.9783 1.39906 597.83 111.133 70.5071 120.706 -1304.72 GPRESSAVG: 1842600 675.594 2.60175 73.1334 -2.15158 591.999 112.991 75.9063 117.027 -1310.76 ENERGY: 1842600 6498.8525 12375.9920 5055.5504 254.9138 -113275.6862 1257.7774 0.7282 0.0000 35236.2764 -52595.5955 308.7183 -87831.8720 -52416.3952 310.4904 -12546.1323 -149.2810 456002.9566 -8.9905 -14.3894 SMD 1842700 -17.5797 -3.74352 -13.1117 0 -0 21.77 PRESSURE: 1842700 -10734 18.9698 -245.237 18.9698 -11945.7 -210.591 -248.079 -213.706 -13432 GPRESSURE: 1842700 1329.29 226.08 -84.3365 135.724 431.521 -149.177 -248.411 -63.0607 -864.158 PRESSAVG: 1842700 763.508 4.15129 47.1021 4.15129 499.442 -47.5195 45.4313 -44.7945 -1225.87 GPRESSAVG: 1842700 762.699 0.850512 48.9289 0.629268 496.515 -55.9001 35.5392 -39.7193 -1227.13 ENERGY: 1842700 6456.7212 12453.8808 5031.7891 251.0037 -113619.9176 1607.7558 0.4831 0.0000 35293.7885 -52524.4955 309.2222 -87818.2840 -52344.2211 310.0785 -12037.2063 298.8831 455762.1615 12.3594 10.6957 SMD 1842800 -17.1369 -3.57175 -13.6672 0 -0 214.424 PRESSURE: 1842800 -11390.1 204.487 360.156 204.487 -11559.4 -58.5551 351.471 -54.0368 -13877.6 GPRESSURE: 1842800 763.002 80.019 166.412 151.281 614.715 59.7479 398.443 185.738 -1441.07 PRESSAVG: 1842800 733.977 11.932 91.2722 11.932 558.561 -23.599 86.8707 -24.0849 -1318.33 GPRESSAVG: 1842800 732.626 16.2761 82.4275 17.3295 565.403 -20.7293 87.4266 -28.2726 -1326.43 ENERGY: 1842800 6419.6351 12257.8202 5006.3605 235.4962 -113283.6787 1366.0051 0.5535 0.0000 35370.0032 -52627.8049 309.8900 -87997.8081 -52442.4087 310.4340 -12275.7323 -21.1164 456280.4907 -8.5964 -9.4652 SMD 1842900 -16.8782 -3.3889 -13.6736 0 -0 216.303 PRESSURE: 1842900 -10965.3 -238.267 114.516 -238.267 -11678.9 -4.73375 109.599 13.7612 -13421.5 GPRESSURE: 1842900 667.177 -143.84 144.8 -148.58 226.484 -13.2718 201.489 -17.4366 -1479.9 PRESSAVG: 1842900 731.784 -21.2397 125.681 -21.2397 660.47 83.1902 118.012 95.7499 -1367.18 GPRESSAVG: 1842900 723.691 -26.3881 127.69 -11.0123 655.365 74.9228 124.965 94.6418 -1363.5 ENERGY: 1842900 6287.3146 12309.4908 5006.0116 239.4948 -113095.8903 1154.2204 0.8817 0.0000 35467.0953 -52631.3812 310.7406 -88098.4764 -52441.0082 309.9471 -12021.8907 -195.4130 457983.5245 8.3578 5.1868 SMD 1843000 -17.2349 -2.99911 -13.0462 0 0 -2.01008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1843000 -10451.1 220.719 -38.9487 220.719 -11756 189.222 -37.3729 211.23 -12863.3 GPRESSURE: 1843000 1303.1 222.125 94.6757 129.63 344.977 104.441 68.7497 145.32 -797.833 PRESSAVG: 1843000 840.342 26.1539 129.668 26.1539 542.361 51.0365 126.736 71.7218 -1394.38 GPRESSAVG: 1843000 847.843 30.9713 120.285 14.0349 550.151 55.624 134.784 63.9489 -1396.14 TIMING: 1843000 CPU: 13384.7, 0.0229408/step Wall: 13384.7, 0.0229408/step, 34.5132 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1843000 6417.8620 12368.6162 5015.9299 267.1354 -113419.2284 1300.1883 1.5460 0.0000 35506.4754 -52541.4752 311.0857 -88047.9506 -52362.1783 310.7420 -11690.1552 283.4134 457050.3972 -3.8932 0.6176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1843000 WRITING COORDINATES TO DCD FILE AT STEP 1843000 WRITING COORDINATES TO RESTART FILE AT STEP 1843000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1843000 FINISHED WRITING RESTART VELOCITIES SMD 1843100 -16.8183 -3.63654 -12.5498 0 0 -174.793 PRESSURE: 1843100 -11392 79.3757 438.016 79.3757 -11501.6 -155.328 443.001 -139.644 -13021.9 GPRESSURE: 1843100 574.414 71.6167 435.824 79.1928 388.13 -139.648 285.092 -113.286 -998.417 PRESSAVG: 1843100 775.977 106.653 213.939 106.653 427.608 35.2451 219.027 54.3283 -1271.97 GPRESSAVG: 1843100 778.409 101.239 215.765 114.343 421.888 31.6669 216.704 66.6387 -1264.72 ENERGY: 1843100 6314.6769 12377.8636 4997.3907 270.8103 -113000.0686 1011.1649 0.9435 0.0000 35517.6661 -52509.5526 311.1837 -88027.2187 -52319.0715 310.8440 -11971.8090 -11.9579 457700.3239 -22.7951 -21.4734 SMD 1843200 -16.9915 -4.52698 -12.4641 0 0 -204.916 PRESSURE: 1843200 -11708.5 48.7325 556.283 48.7325 -11617.3 303.897 552.034 311.487 -12842.3 GPRESSURE: 1843200 143.695 44.1011 200.521 1.94142 573.488 172.922 509.209 45.8654 -1037.59 PRESSAVG: 1843200 732.948 60.2219 113.755 60.2219 611.517 67.986 115.34 78.3064 -1176.68 GPRESSAVG: 1843200 734.943 61.186 129.365 60.4885 617.367 77.965 106.73 65.1343 -1183 ENERGY: 1843200 6485.4248 12398.1049 5019.0727 242.9668 -113246.7959 1284.3265 1.2218 0.0000 35347.6165 -52468.0618 309.6938 -87815.6784 -52281.9008 310.9955 -12056.0512 -106.8010 457016.2294 55.9296 56.4352 LDB: ============= START OF LOAD BALANCING ============== 13396.9 LDB: ============== END OF LOAD BALANCING =============== 13396.9 SMD 1843300 -17.1237 -4.41686 -12.6584 0 0 -137.779 PRESSURE: 1843300 -11487.4 131.554 6.05532 131.554 -11928.2 130.321 8.94568 145.974 -13422.7 GPRESSURE: 1843300 703.901 130.711 -29.6138 123.099 432.097 223.242 50.1375 202.395 -1340.71 PRESSAVG: 1843300 741.434 45.7381 189.714 45.7381 529.935 84.7441 188.955 94.593 -1286.53 GPRESSAVG: 1843300 733.383 50.0169 184.254 40.7829 529.013 77.1193 189.239 104.994 -1275.89 ENERGY: 1843300 6511.7068 12406.6488 5070.1340 239.8636 -113270.1319 1265.5246 1.9296 0.0000 35293.7412 -52480.5834 309.2218 -87774.3246 -52303.4650 310.9071 -12279.4231 -68.2377 457881.4547 -5.0528 -4.4986 LDB: ============= START OF LOAD BALANCING ============== 13399.2 LDB: TIME 13399.2 LOAD: AVG 1.51431 MAX 1.55643 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23419 LDB: TIME 13399.2 LOAD: AVG 1.51431 MAX 1.55643 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23419 LDB: ============== END OF LOAD BALANCING =============== 13399.2 SMD 1843400 -17.2269 -4.29807 -12.7227 0 0 -115.796 PRESSURE: 1843400 -11178.5 28.081 194.005 28.081 -11433.4 -68.7336 202.972 -43.1419 -13238.9 GPRESSURE: 1843400 1067.27 85.3438 114.281 14.9666 714.28 97.4797 288.391 144.695 -976.073 PRESSAVG: 1843400 747.381 91.7694 109.902 91.7694 524.501 93.7351 114.761 115.827 -1281.55 GPRESSAVG: 1843400 749.527 87.2137 115.683 98.8289 526.356 96.1547 111.672 124.555 -1278.78 ENERGY: 1843400 6402.8523 12395.0284 5086.8808 249.7398 -113634.4009 1487.0940 3.6710 0.0000 35603.5177 -52405.6169 311.9359 -88009.1346 -52209.2408 311.1855 -11950.2661 268.4939 456782.6732 -3.2238 -0.9665 SMD 1843500 -17.6263 -3.91045 -13.009 0 0 -16.6836 PRESSURE: 1843500 -11325.3 26.0133 336.771 26.0133 -11384.8 -147.053 337.822 -136.343 -13348.4 GPRESSURE: 1843500 981.584 52.0668 72.5508 12.6547 805.235 100.76 331.688 99.254 -924.719 PRESSAVG: 1843500 802.393 70.3295 125.108 70.3295 594.352 12.1185 129.035 29.3481 -1293.85 GPRESSAVG: 1843500 799.965 63.2417 113.123 58.266 587.675 8.05423 147.596 18.0464 -1298.35 ENERGY: 1843500 6336.0161 12409.1633 4990.6929 248.5505 -113310.3075 1369.3351 2.1060 0.0000 35496.3940 -52458.0496 310.9973 -87954.4436 -52274.6263 311.9966 -12019.5025 287.3667 456404.5474 34.2998 29.7618 SMD 1843600 -17.3341 -3.94792 -13.106 0 -0 16.6591 PRESSURE: 1843600 -11597.7 144.468 264.767 144.468 -11453.8 -47.0003 266.322 -32.613 -13836.9 GPRESSURE: 1843600 396.784 204.376 161.955 126.509 710.238 79.8938 12.4652 190.816 -1440.03 PRESSAVG: 1843600 557.166 5.61994 114.558 5.61994 670.844 32.2131 117.116 46.1333 -1272.74 GPRESSAVG: 1843600 554.969 16.5053 113.444 7.88975 674.735 43.8489 106.458 50.0854 -1276.61 ENERGY: 1843600 6438.8574 12293.8294 5012.2120 255.4906 -113258.0357 1238.2308 2.1491 0.0000 35439.4580 -52577.8085 310.4985 -88017.2665 -52395.4144 310.6427 -12296.1283 -111.0036 456133.8483 -14.9103 -15.6356 SMD 1843700 -17.0396 -4.12653 -13.1038 0 -0 15.5782 PRESSURE: 1843700 -11132.7 -233.891 212.263 -233.891 -11205 -237.618 217.537 -225.972 -13726.7 GPRESSURE: 1843700 691.007 -63.7195 173.954 -74.9803 713.442 -62.2131 372.528 -93.7771 -1642.61 PRESSAVG: 1843700 781.716 -9.51397 121.909 -9.51397 652.017 -17.7043 122.419 -4.24797 -1429 GPRESSAVG: 1843700 783.327 -11.8777 123.874 -9.41237 651.147 -22.0104 134.638 -5.66793 -1426.67 ENERGY: 1843700 6403.1217 12387.2782 4988.7549 257.7766 -113177.1552 1178.6779 1.0919 0.0000 35338.7994 -52621.6547 309.6166 -87960.4541 -52442.3447 310.6359 -12021.4667 -79.3881 456203.7441 1.5758 2.6003 SMD 1843800 -17.2667 -4.53372 -12.6224 0 0 -152.005 PRESSURE: 1843800 -10952.6 -191.124 -83.9241 -191.124 -11318.6 -113.359 -88.0838 -106.19 -13020 GPRESSURE: 1843800 938.56 -74.1297 38.7106 -211.899 682.672 -126.533 -137.998 -146.714 -1088.49 PRESSAVG: 1843800 752.193 -33.9618 106.272 -33.9618 631.345 -17.0263 105.735 -7.38425 -1356.3 GPRESSAVG: 1843800 760.969 -41.0635 110.406 -36.5602 629.133 -18.4561 98.8827 0.409857 -1358.22 ENERGY: 1843800 6460.5739 12355.6411 5072.3990 246.1314 -113243.9709 1299.1713 1.4684 0.0000 35253.8220 -52554.7638 308.8721 -87808.5859 -52370.7076 310.0716 -11763.7413 177.5820 456061.5908 9.0785 10.6279 SMD 1843900 -17.4629 -4.67656 -12.5258 0 0 -185.932 PRESSURE: 1843900 -11204.6 -193.3 149.219 -193.3 -11593.2 446.076 142.125 445.185 -13646.8 GPRESSURE: 1843900 1214.69 -10.5418 171.485 -19.0193 825.27 305.131 19.1094 186.889 -1511.77 PRESSAVG: 1843900 707.623 -45.5182 75.7971 -45.5182 631.936 40.8677 71.7346 45.3121 -1372.99 GPRESSAVG: 1843900 709.466 -37.1616 78.4134 -29.1685 637.062 31.6089 70.6452 37.1606 -1369.62 ENERGY: 1843900 6395.9242 12456.0156 5011.6841 241.8216 -113495.9858 1264.6130 1.7800 0.0000 35658.9481 -52465.1993 312.4215 -88124.1474 -52277.5702 311.0770 -12148.1989 176.0618 455444.6735 -11.1440 -7.6981 SMD 1844000 -17.1244 -4.46681 -12.7973 0 0 -91.9673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1844000 -11569.4 -285.518 -89.1455 -285.518 -11520.7 306.319 -96.9028 310.125 -13983.4 GPRESSURE: 1844000 1102.26 -138.608 44.7128 -220.238 781.272 119.093 -12.9398 149.366 -1638.76 PRESSAVG: 1844000 660.044 -94.3145 69.7984 -94.3145 664.918 88.6961 63.6667 90.2564 -1432.83 GPRESSAVG: 1844000 665.446 -89.1348 73.841 -102.445 673.208 95.4572 51.131 84.0323 -1433.64 TIMING: 1844000 CPU: 13407.6, 0.0229233/step Wall: 13407.6, 0.0229233/step, 34.4804 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1844000 6495.2862 12347.5156 4972.7953 253.7717 -113337.8088 1349.5840 1.1492 0.0000 35364.4475 -52553.2592 309.8413 -87917.7067 -52371.3504 311.1007 -12357.8321 81.5890 456417.5800 -35.9554 -31.6633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1844000 WRITING COORDINATES TO DCD FILE AT STEP 1844000 WRITING COORDINATES TO RESTART FILE AT STEP 1844000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1844000 FINISHED WRITING RESTART VELOCITIES SMD 1844100 -16.6611 -4.46745 -12.7263 0 0 -116.981 PRESSURE: 1844100 -11688 -190.5 -47.4197 -190.5 -11962.6 -94.721 -52.5144 -89.8106 -13438.7 GPRESSURE: 1844100 767.216 -37.4491 51.6957 -103.45 481.074 60.7281 -38.2755 39.1571 -1361.68 PRESSAVG: 1844100 641.145 -114.066 120.585 -114.066 656.752 36.9899 114.461 37.616 -1297.39 GPRESSAVG: 1844100 632.753 -124.473 114.039 -113.163 647.421 35.6151 121.005 46.5447 -1296.99 ENERGY: 1844100 6421.0089 12400.2808 5031.5250 239.9951 -112978.2995 1121.2320 1.7141 0.0000 35249.0852 -52513.4584 308.8306 -87762.5436 -52325.1628 311.3127 -12363.0794 -37.7983 456974.3655 0.1680 -5.6066 SMD 1844200 -16.8299 -4.10103 -13.2685 0 -0 71.0337 PRESSURE: 1844200 -11778.3 -79.811 410.048 -79.811 -11892.2 108.862 401.941 117.5 -13685.2 GPRESSURE: 1844200 644.408 -59.2898 397.733 -4.58662 557.736 116.173 368.132 301.039 -1274.12 PRESSAVG: 1844200 636.014 -84.3411 206.898 -84.3411 551.488 47.0804 200.076 53.9082 -1184.79 GPRESSAVG: 1844200 633.314 -75.9106 202.045 -96.2705 550.127 48.8765 203.148 47.228 -1186.9 ENERGY: 1844200 6365.4163 12539.0035 5001.5046 250.7518 -113311.7375 1156.0507 1.2016 0.0000 35380.8203 -52616.9887 309.9847 -87997.8091 -52429.5009 311.0820 -12451.8735 -23.9916 456111.4696 0.9044 -1.1541 SMD 1844300 -16.8469 -3.67784 -13.0404 0 0 -8.55008 PRESSURE: 1844300 -11729.2 -283.793 465.473 -283.793 -11794.7 145.203 462.805 154.219 -13476.2 GPRESSURE: 1844300 537.808 -223.444 209.264 -243.086 558.199 370.725 161.352 269.786 -1269.45 PRESSAVG: 1844300 705.719 -29.9422 247.877 -29.9422 642.557 212.408 240.984 220.943 -1266.1 GPRESSAVG: 1844300 703.78 -31.238 261.905 -22.8323 635.263 206.761 226.134 234.642 -1259.04 ENERGY: 1844300 6448.7454 12399.2469 4992.5070 237.9403 -113338.3212 1150.5350 1.3578 0.0000 35516.9745 -52591.0143 311.1776 -88107.9888 -52407.0405 311.5254 -12333.3648 -57.8144 455661.7241 27.3935 26.6678 SMD 1844400 -17.2219 -3.7809 -13.0399 0 0 -9.075 PRESSURE: 1844400 -11626 -224.635 -114.805 -224.635 -11350.6 -543.344 -117.697 -529.156 -12977.9 GPRESSURE: 1844400 767.182 -253.74 -227.552 -91.9486 671.756 -289.077 -139.545 -195.805 -888.401 PRESSAVG: 1844400 599.778 38.4599 198.306 38.4599 654.659 48.3662 195.716 57.8797 -1215.41 GPRESSAVG: 1844400 599.028 35.5687 181.375 33.9283 656.536 47.8473 202.977 48.3631 -1223.62 ENERGY: 1844400 6395.9052 12341.5057 5063.3028 243.4090 -113252.4712 1263.7223 2.1429 0.0000 35293.4797 -52649.0036 309.2195 -87942.4834 -52469.7850 311.1142 -11984.8409 183.5123 456370.0557 13.0085 10.6470 SMD 1844500 -17.3587 -3.7335 -13.3221 0 -0 88.6047 PRESSURE: 1844500 -11654.7 -166.569 227.648 -166.569 -11472.3 12.0244 231.231 33.5825 -13284.2 GPRESSURE: 1844500 799.25 -65.3482 119.457 -195.423 770.522 8.43364 -115.696 86.6327 -1078.71 PRESSAVG: 1844500 582.56 -65.2088 193.723 -65.2088 608.536 25.9179 194.333 41.9685 -1310.07 GPRESSAVG: 1844500 583.023 -67.9339 193.797 -58.7978 610.606 25.0487 203.538 37.2539 -1315.68 ENERGY: 1844500 6345.3702 12328.8155 5000.2554 255.0653 -113500.5856 1380.4084 2.3483 0.0000 35433.8818 -52754.4407 310.4496 -88188.3225 -52560.9139 309.7938 -12137.0779 163.6867 456066.7555 -39.6570 -40.6850 SMD 1844600 -17.1126 -4.38403 -12.8975 0 0 -59.2404 PRESSURE: 1844600 -11354.4 9.32625 97.1389 9.32625 -11301.5 -55.6349 104.687 -32.4228 -13431.1 GPRESSURE: 1844600 808.588 -41.1072 33.9338 -131.768 720.242 -197.814 -177.448 -80.5305 -1608.74 PRESSAVG: 1844600 640.281 -71.7017 148.887 -71.7017 658.125 71.0672 154.299 92.772 -1319.82 GPRESSAVG: 1844600 640.692 -63.1483 161.396 -81.9224 657.459 78.6578 149.383 91.5986 -1311.36 ENERGY: 1844600 6333.5804 12442.8145 5035.4777 232.7347 -113307.2707 1132.6289 2.2391 0.0000 35347.1515 -52780.6440 309.6898 -88127.7955 -52591.7306 310.5412 -12029.0001 -26.6383 456055.6627 -7.1362 -4.4047 SMD 1844700 -16.6842 -4.66873 -12.8097 0 0 -90.0664 PRESSURE: 1844700 -11736.4 -270.571 62.0722 -270.571 -11914.4 467.06 65.8598 484.193 -13476.9 GPRESSURE: 1844700 459.238 -218.874 -167.003 -303.57 192.264 303.291 -147.85 477.34 -1531.79 PRESSAVG: 1844700 740.757 -128.086 74.9222 -128.086 468.609 202.161 78.3029 225.242 -1197.27 GPRESSAVG: 1844700 740.051 -123.032 71.026 -118.722 472.493 200.089 84.1811 242.326 -1202.48 ENERGY: 1844700 6463.7374 12343.6184 5014.5369 244.6569 -113252.5272 1079.2694 1.6829 0.0000 35270.1078 -52834.9176 309.0147 -88105.0253 -52647.1866 309.8755 -12375.9161 -293.4308 456469.0203 4.0317 3.3551 SMD 1844800 -16.9486 -4.66651 -12.5692 0 0 -173.969 PRESSURE: 1844800 -11270.1 -282.558 176.641 -282.558 -11839.4 -37.1658 180.817 -26.7507 -12753.3 GPRESSURE: 1844800 1091.56 -59.0784 74.2332 -46.6738 786.809 73.6738 99.7836 -140.06 -445.554 PRESSAVG: 1844800 683.884 -44.7505 20.9501 -44.7505 524.735 129.829 27.072 141.073 -1180.07 GPRESSAVG: 1844800 689.944 -52.6191 29.4051 -44.9904 523.844 134.854 24.3806 137.103 -1170.22 ENERGY: 1844800 6356.5048 12321.6819 5056.1797 226.1777 -113598.8965 1453.6819 1.6881 0.0000 35227.7399 -52955.2425 308.6435 -88182.9824 -52768.6637 309.4225 -11954.2373 477.6047 455102.4883 9.5168 14.5239 SMD 1844900 -17.1847 -4.28601 -12.6975 0 0 -129.756 PRESSURE: 1844900 -10658 -247.43 441.877 -247.43 -12101.2 142.963 453.813 144.042 -12973.4 GPRESSURE: 1844900 1272.32 43.2261 293.615 131.551 409.335 -52.9783 298.962 84.8976 -984.083 PRESSAVG: 1844900 651.778 -60.0408 103.662 -60.0408 475.771 49.2219 111.393 55.2433 -1207.03 GPRESSAVG: 1844900 644.167 -54.2885 97.475 -57.3193 476.503 49.2144 110.479 47.6926 -1213.99 ENERGY: 1844900 6405.9313 12435.7338 5031.2706 233.7013 -113365.2228 1144.3129 2.1540 0.0000 35195.1843 -52916.9346 308.3583 -88112.1190 -52732.6965 308.9742 -11910.8704 232.5244 455997.5852 -26.4947 -31.1068 SMD 1845000 -17.4897 -4.38497 -12.3091 0 0 -265.021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1845000 -11854.4 -455.648 544.614 -455.648 -12282 -83.1863 563.142 -81.6421 -13251.9 GPRESSURE: 1845000 405.317 -238.983 428.03 -206.391 222.581 -17.5519 421.252 -19.7905 -1141.53 PRESSAVG: 1845000 754.252 -67.5174 175.74 -67.5174 462.482 56.0729 191.843 56.4812 -1152.01 GPRESSAVG: 1845000 748.529 -70.1114 174.428 -75.91 470.987 55.7864 192.849 60.8206 -1156.02 TIMING: 1845000 CPU: 13430.5, 0.0229181/step Wall: 13430.5, 0.0229181/step, 34.4662 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1845000 6393.7242 12258.7486 5099.6536 261.9556 -113223.5341 1062.4493 2.8745 0.0000 35165.2099 -52978.9184 308.0957 -88144.1283 -52796.0747 309.3244 -12462.7647 -171.2102 455267.7055 21.5735 21.1663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1845000 WRITING COORDINATES TO DCD FILE AT STEP 1845000 WRITING COORDINATES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART VELOCITIES SMD 1845100 -17.5376 -4.34901 -12.7417 0 0 -115.084 PRESSURE: 1845100 -11914.1 105.45 166.669 105.45 -11948.4 348.732 179.5 347.72 -13593.4 GPRESSURE: 1845100 376.347 95.9913 204.153 83.1064 459.265 301.951 164.442 266.27 -1546.26 PRESSAVG: 1845100 709.394 -72.937 225.806 -72.937 428.832 30.683 241.935 31.8083 -1153.7 GPRESSAVG: 1845100 719.613 -78.5416 228.939 -79.4108 418.63 23.2181 233.822 28.6331 -1149.3 ENERGY: 1845100 6389.6407 12294.8478 5049.9584 245.6974 -113080.0693 1046.0079 2.5223 0.0000 35099.3732 -52952.0216 307.5189 -88051.3948 -52776.9467 308.7394 -12485.2982 -236.8835 455212.8910 -5.1596 -3.6850 SMD 1845200 -17.2363 -4.29166 -13.1167 0 -0 14.8165 PRESSURE: 1845200 -11902.7 -13.1651 -13.2265 -13.1651 -11611.9 193.137 -7.26594 191.43 -13040.5 GPRESSURE: 1845200 746.833 207.359 119.135 238.892 601.929 111.211 170.81 118.286 -868.099 PRESSAVG: 1845200 705.369 -60.2643 113.205 -60.2643 583.204 123.589 121.98 122.533 -1218.66 GPRESSAVG: 1845200 706.265 -70.7085 97.4704 -44.2273 577.041 119.966 139.145 111.964 -1222.54 ENERGY: 1845200 6386.9993 12356.4681 5010.3807 248.4627 -113418.8892 1285.1110 2.1706 0.0000 35279.4307 -52849.8661 309.0964 -88129.2968 -52665.5122 309.1390 -12185.0483 160.2209 454538.2846 23.3038 20.2543 SMD 1845300 -17.0045 -3.3723 -13.288 0 -0 73.9841 PRESSURE: 1845300 -11440.3 28.7746 476.773 28.7746 -11598.5 72.5061 476.803 66.3791 -14030.1 GPRESSURE: 1845300 980.308 172.637 385.484 149.688 469.528 -130.801 477.573 110.671 -1661.82 PRESSAVG: 1845300 737.605 -25.7842 58.7088 -25.7842 479.845 105.299 61.7614 99.5853 -1234.97 GPRESSAVG: 1845300 733.909 -15.8089 72.4211 -28.5832 488.568 114.433 49.9504 115.358 -1236.59 ENERGY: 1845300 6280.8504 12264.0304 5024.0682 262.7210 -113230.4483 1093.2276 1.5536 0.0000 35441.1341 -52862.8629 310.5132 -88303.9970 -52679.0391 309.9118 -12356.2849 -70.6601 455293.2267 -5.8410 -4.7028 SMD 1845400 -16.8155 -3.37027 -13.2826 0 -0 71.7669 PRESSURE: 1845400 -11065.6 -405.695 374.712 -405.695 -12060.2 37.3731 384.182 32.1445 -13487.2 GPRESSURE: 1845400 939.083 -39.9868 61.5808 -285.652 346.871 25.0279 218.115 213.146 -1268.7 PRESSAVG: 1845400 749.489 -21.9073 128.571 -21.9073 469.632 111.274 133.431 108.044 -1232.29 GPRESSAVG: 1845400 744.301 -22.746 125.673 -23.5065 469.551 103.942 132.234 104.199 -1233.13 ENERGY: 1845400 6412.5006 12247.4143 4951.2220 241.7094 -113185.1029 1093.2928 0.7796 0.0000 35284.2768 -52953.9074 309.1389 -88238.1842 -52768.1757 309.2662 -12204.3217 5.7523 455085.0031 -4.3892 -6.4268 SMD 1845500 -17.07 -4.11878 -13.0886 0 -0 4.04241 PRESSURE: 1845500 -11371 -65.1094 -28.6698 -65.1094 -11909.2 -93.7169 -23.082 -94.8003 -13411.6 GPRESSURE: 1845500 688.863 96.2988 29.6234 -125.343 533.255 49.6943 -143.623 -48.0604 -1305.21 PRESSAVG: 1845500 785.362 -123.701 85.7069 -123.701 460.622 -58.9901 93.6862 -62.5824 -1256.79 GPRESSAVG: 1845500 791.109 -116.526 89.3381 -127.352 465.552 -49.5869 83.2168 -63.9553 -1253.66 ENERGY: 1845500 6389.8879 12281.1868 4975.7907 247.4062 -113433.4449 1076.4994 0.7521 0.0000 35480.7626 -52981.1593 310.8604 -88461.9219 -52791.7639 309.2202 -12230.6009 -27.6963 454929.7188 -3.6031 0.9987 SMD 1845600 -17.0476 -4.79284 -12.6353 0 0 -153.793 PRESSURE: 1845600 -11264.2 92.4446 34.9036 92.4446 -11592.3 -80.6056 36.3616 -80.7537 -13381.2 GPRESSURE: 1845600 758.637 106.29 -6.53393 102.675 639.32 45.885 -91.8804 -121.276 -1423.42 PRESSAVG: 1845600 748.686 -71.169 58.0296 -71.169 533.977 -52.3248 60.3512 -55.1692 -1223.78 GPRESSAVG: 1845600 759.626 -78.7879 59.1671 -72.7201 530.674 -52.8202 78.7209 -57.3432 -1225.86 ENERGY: 1845600 6313.0056 12353.5290 4999.9632 236.4964 -113421.3049 1111.2727 1.2875 0.0000 35373.8101 -53031.9405 309.9233 -88405.7505 -52848.2229 309.2959 -12079.2221 -8.4887 455387.9893 19.6269 21.4792 SMD 1845700 -16.5778 -4.74493 -12.4717 0 0 -210.979 PRESSURE: 1845700 -11862.5 -152.759 -270.794 -152.759 -11467.6 -156.225 -267.006 -157.219 -13532.7 GPRESSURE: 1845700 540.045 -11.554 -102.04 -36.6902 614.398 -24.2139 -286.195 -174.301 -1409 PRESSAVG: 1845700 624.42 -109.384 50.7042 -109.384 592.558 12.8292 55.1038 13.3535 -1187.5 GPRESSAVG: 1845700 618.436 -110.859 57.4894 -91.7977 587.828 19.268 51.3263 13.5123 -1180.94 ENERGY: 1845700 6473.7498 12215.3657 4956.7128 228.5171 -113175.9239 1174.0949 1.6667 0.0000 35065.8361 -53059.9806 307.2250 -88125.8168 -52871.1857 308.6464 -12287.5987 -84.8539 455907.1396 9.8256 8.4426 SMD 1845800 -17.1642 -4.92809 -13.0488 0 0 -10.8386 PRESSURE: 1845800 -11966.3 -157.951 -103.215 -157.951 -11625.5 -186.519 -104.064 -179.982 -13514.9 GPRESSURE: 1845800 572.717 -62.6626 145.162 -109.907 532.378 -308.778 161.371 -147.048 -1256.25 PRESSAVG: 1845800 676.601 -14.3167 -2.0903 -14.3167 532.819 -40.9355 -0.615369 -34.6911 -1254.62 GPRESSAVG: 1845800 676.847 -8.08536 -17.3531 -29.9744 532.143 -46.2832 5.17401 -40.4491 -1256.87 ENERGY: 1845800 6392.6712 12171.0487 4975.6602 240.3324 -113026.9663 965.1882 2.6294 0.0000 35215.0480 -53064.3881 308.5323 -88279.4362 -52875.6967 308.6516 -12368.8939 -50.3866 456223.3629 -15.0661 -15.9613 SMD 1845900 -17.8463 -4.96981 -12.7514 0 0 -114.517 PRESSURE: 1845900 -10978.5 -188.108 -309.152 -188.108 -11618.1 -81.7909 -310.004 -82.3641 -13354.6 GPRESSURE: 1845900 948.371 -130.844 -86.4038 -162.173 772.05 -147.184 -168.691 -160.409 -928.303 PRESSAVG: 1845900 650.535 -67.6942 -13.0599 -67.6942 490.888 26.5205 -12.4306 28.9879 -1197.4 GPRESSAVG: 1845900 645.714 -62.0303 -1.1063 -68.6749 488.907 17.6481 -14.3529 47.1709 -1198.36 ENERGY: 1845900 6352.8427 12237.0055 4971.4961 249.6360 -113480.0802 1353.8577 0.8539 0.0000 35281.3348 -53033.0536 309.1131 -88314.3884 -52847.3212 309.1534 -11983.7187 264.0395 456400.1585 -18.6579 -21.2478 SMD 1846000 -17.9124 -4.86052 -12.6315 0 0 -156.491 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1846000 -11479.7 386.823 -244.052 386.823 -11810.3 323.73 -250.795 332.037 -13721.1 GPRESSURE: 1846000 516.932 323.788 -93.1257 270.364 290.099 150.731 2.04845 267.224 -1468.42 PRESSAVG: 1846000 615.923 -44.098 12.8497 -44.098 589.275 98.645 8.16136 104.429 -1210.62 GPRESSAVG: 1846000 613.843 -47.1229 9.86202 -51.3324 586.21 102.044 6.92218 90.46 -1214.29 TIMING: 1846000 CPU: 13453.6, 0.0230432/step Wall: 13453.6, 0.0230432/step, 34.6481 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1846000 6461.3248 12258.5315 5017.4016 246.1262 -113138.3059 1026.0493 0.8939 0.0000 35070.8374 -53057.1411 307.2689 -88127.9785 -52875.3180 308.9668 -12337.0219 -220.4623 456718.9376 -1.8083 -4.7449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1846000 WRITING COORDINATES TO DCD FILE AT STEP 1846000 WRITING COORDINATES TO RESTART FILE AT STEP 1846000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1846000 FINISHED WRITING RESTART VELOCITIES SMD 1846100 -17.1745 -4.17294 -12.8714 0 0 -73.5225 PRESSURE: 1846100 -11494.7 54.8152 53.2557 54.8152 -11589.9 54.7537 52.0379 71.3687 -13185.9 GPRESSURE: 1846100 663.392 -78.2965 131.073 22.2286 436.883 71.8394 91.2162 98.1111 -1077.89 PRESSAVG: 1846100 764.166 27.6061 40.9456 27.6061 640.496 11.8863 37.452 23.6239 -1328.15 GPRESSAVG: 1846100 767.131 27.7921 28.8621 32.0687 641.455 17.6315 38.9303 25.3121 -1325.61 ENERGY: 1846100 6296.3725 12251.8794 4991.5497 251.6007 -113188.4734 1040.5680 1.2455 0.0000 35304.3305 -53050.9271 309.3146 -88355.2576 -52865.4096 308.3284 -12090.1949 7.4604 455638.9993 25.5031 27.6587 SMD 1846200 -16.4678 -3.67927 -12.8502 0 0 -81.2184 PRESSURE: 1846200 -10827.1 -267.651 14.6987 -267.651 -10544.5 326.625 18.5358 336.322 -13382.7 GPRESSURE: 1846200 1163.61 -219.076 -20.6225 -387.86 1304.33 173.218 -91.0524 33.8501 -1281.94 PRESSAVG: 1846200 688.78 36.92 14.6329 36.92 580.305 101.449 16.0133 117.686 -1364.13 GPRESSAVG: 1846200 684.767 36.7543 28.6128 39.3949 589.285 97.5357 6.70306 110.819 -1360.25 ENERGY: 1846200 6395.8270 12302.4752 5026.8388 259.2724 -113465.6764 1201.9975 1.0733 0.0000 35204.7518 -53073.4404 308.4421 -88278.1922 -52893.7675 308.1086 -11584.7814 395.3316 454421.5351 -31.6800 -28.7317 SMD 1846300 -17.1813 -3.58541 -12.83 0 0 -88.5714 PRESSURE: 1846300 -12024.8 231.152 235.097 231.152 -11828.7 299.73 241.778 303.392 -13101 GPRESSURE: 1846300 297.054 -116.068 78.7704 97.9126 190.857 72.665 51.9099 157.54 -1312.85 PRESSAVG: 1846300 596.737 51.174 18.2379 51.174 648.215 124.424 23.0715 127.455 -1291.85 GPRESSAVG: 1846300 602.347 46.2644 8.9013 60.4505 646.796 115.928 23.9752 140.714 -1293.23 ENERGY: 1846300 6376.0033 12083.9602 4989.1629 234.1841 -112749.2624 626.2504 0.4948 0.0000 35346.2703 -53092.9363 309.6820 -88439.2066 -52903.6822 309.4032 -12318.1669 -274.9809 455262.0657 -15.6333 -14.6970 SMD 1846400 -17.6113 -4.18906 -12.4443 0 0 -222.934 PRESSURE: 1846400 -11794.6 468.187 -719.448 468.187 -12140.2 -195.282 -708.332 -189.591 -13437.7 GPRESSURE: 1846400 231.298 217.466 -326.581 148.005 25.8309 20.6383 -356.562 24.8788 -1467.5 PRESSAVG: 1846400 646.08 200.111 56.0076 200.111 690.128 53.7644 66.6503 57.6634 -1306.52 GPRESSAVG: 1846400 648.905 206.82 56.6412 190.702 699.557 58.6841 65.4687 53.3364 -1310.7 ENERGY: 1846400 6411.8434 12231.4318 5023.5652 241.2094 -112978.4425 895.7245 0.7545 0.0000 35108.9797 -53064.9340 307.6030 -88173.9137 -52872.6541 308.8088 -12457.4736 -403.4569 455547.8872 9.8954 12.5886 SMD 1846500 -16.8401 -4.22385 -13.0239 0 0 -21.928 PRESSURE: 1846500 -11104.1 473.668 -379.502 473.668 -11585.9 45.0984 -377.147 51.7384 -13125.5 GPRESSURE: 1846500 874.433 180.532 -146.226 198.414 331.333 71.3963 -134.335 158.733 -713.559 PRESSAVG: 1846500 683.326 105.618 -77.4783 105.618 609.401 55.4361 -69.784 59.108 -1228.93 GPRESSAVG: 1846500 686.18 94.4713 -68.6763 108.928 595.275 58.1509 -49.4052 61.6795 -1229.17 ENERGY: 1846500 6364.8391 12243.4951 4953.4515 265.0058 -113551.7014 1396.6824 1.7928 0.0000 35327.6915 -52998.7434 309.5193 -88326.4348 -52814.7206 309.3278 -11938.5235 164.0688 454401.1889 21.2648 17.4300 SMD 1846600 -16.5642 -3.96629 -13.3576 0 -0 93.6731 PRESSURE: 1846600 -11322.6 276.808 327.523 276.808 -11410.3 47.6556 333.892 49.1236 -12754.3 GPRESSURE: 1846600 923.143 233.439 285.024 299.38 691.139 -10.045 310.049 67.8666 -679.549 PRESSAVG: 1846600 627.78 9.54996 74.7495 9.54996 569.506 45.6324 78.5765 51.9312 -1311.22 GPRESSAVG: 1846600 628.964 14.3866 73.7237 2.74612 567.32 49.6445 56.3822 45.7073 -1309.15 ENERGY: 1846600 6334.9894 12202.4251 4965.4268 242.9081 -113400.0821 1282.0087 0.9767 0.0000 35444.7684 -52926.5791 310.5450 -88371.3475 -52733.7963 309.9519 -11829.0857 311.5777 455342.5283 -37.9774 -37.6208 SMD 1846700 -17 -3.65236 -13.3249 0 -0 81.9433 PRESSURE: 1846700 -11812 132.946 253.957 132.946 -11408.3 15.074 258.814 15.4231 -13250.5 GPRESSURE: 1846700 540.103 50.945 219.065 -18.1467 699.553 -138.849 60.0677 60.9389 -1233.28 PRESSAVG: 1846700 640.137 -1.82603 143.222 -1.82603 572.241 120.659 148.161 118.361 -1234.29 GPRESSAVG: 1846700 636.283 -8.31635 127.831 6.33064 584.401 113.154 164.481 119.644 -1233.76 ENERGY: 1846700 6378.7025 12295.3414 5003.4195 252.9483 -113349.9827 1213.7346 0.8934 0.0000 35239.5823 -52965.3608 308.7473 -88204.9431 -52781.7266 309.9711 -12156.9427 2.1256 456247.6949 -7.3046 -4.3583 SMD 1846800 -17.3139 -3.41425 -12.9177 0 0 -59.8667 PRESSURE: 1846800 -12361.9 2.95981 -3.86011 2.95981 -11700.5 -112.747 6.56339 -124.004 -13803.4 GPRESSURE: 1846800 262.194 94.0956 146.557 18.0245 649.94 -126.582 -16.9744 -43.0114 -1515.32 PRESSAVG: 1846800 549.026 -10.8322 85.7499 -10.8322 595.518 24.0333 95.5215 17.7729 -1201.68 GPRESSAVG: 1846800 559.059 7.34732 110.912 -22.7266 588.763 27.7341 88.4481 17.4543 -1204.79 ENERGY: 1846800 6469.5735 12277.3782 5009.0613 257.5833 -113406.5178 1306.2128 1.0274 0.0000 35102.2426 -52983.4388 307.5440 -88085.6813 -52806.6779 310.3520 -12621.9357 -201.0626 455784.6664 -19.0455 -18.9878 SMD 1846900 -17.5435 -3.91595 -12.6229 0 0 -162.625 PRESSURE: 1846900 -11981.6 367.353 7.36628 367.353 -11867.2 1.34929 15.4364 -14.9561 -13719.1 GPRESSURE: 1846900 396.612 124.281 -49.4463 30.0491 401.338 116.542 113.079 134.147 -1565.02 PRESSAVG: 1846900 670.344 -29.1912 99.4985 -29.1912 759.173 59.3361 107.701 45.3308 -1312.24 GPRESSAVG: 1846900 651.76 -47.8265 92.1354 -17.4388 750.09 63.3448 108.758 43.4965 -1304.39 ENERGY: 1846900 6296.8491 12206.9025 4988.0351 251.7663 -113031.7018 1127.2556 2.3566 0.0000 35228.7149 -52929.8218 308.6521 -88158.5367 -52743.5078 310.0918 -12522.6073 -255.6902 455866.1427 39.0932 32.4872 SMD 1847000 -17.6034 -4.38595 -12.6945 0 0 -138.089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1847000 -10921.9 65.9237 -395.12 65.9237 -11387.3 29.9243 -383.346 15.2499 -12830 GPRESSURE: 1847000 1147.49 60.7914 -261.829 148.606 954.346 -79.97 -82.7363 72.3997 -669.107 PRESSAVG: 1847000 638.059 78.0339 -11.6906 78.0339 650.456 205.221 -1.4902 190.357 -1292.34 GPRESSAVG: 1847000 630.405 82.5017 -22.2281 73.7784 652.893 196.208 -2.47107 201.423 -1294.28 TIMING: 1847000 CPU: 13476.5, 0.0229085/step Wall: 13476.5, 0.0229085/step, 34.4391 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1847000 6324.9744 12201.6505 4991.3544 247.8802 -113382.4796 1337.9304 1.1052 0.0000 35388.0920 -52889.4926 310.0485 -88277.5845 -52704.5967 309.4660 -11713.0670 477.5751 455016.9610 -1.2751 -3.6607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1847000 WRITING COORDINATES TO DCD FILE AT STEP 1847000 WRITING COORDINATES TO RESTART FILE AT STEP 1847000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1847000 FINISHED WRITING RESTART VELOCITIES SMD 1847100 -17.2443 -4.48041 -12.9047 0 0 -65.4138 PRESSURE: 1847100 -11587.5 118.492 -475.099 118.492 -11568.9 -75.6605 -466.805 -86.3816 -13773.4 GPRESSURE: 1847100 283.217 156.968 -270.407 256.725 477.14 -61.198 -136.547 -54.4469 -1450.11 PRESSAVG: 1847100 509.114 133.556 68.528 133.556 606.099 89.7257 77.3098 80.4709 -1151.19 GPRESSAVG: 1847100 520.142 125.919 74.922 143.149 616.379 98.9209 77.896 75.6157 -1156.01 ENERGY: 1847100 6341.9910 12306.3834 5043.2520 242.6478 -113240.6032 1156.1348 0.5854 0.0000 35175.3190 -52974.2898 308.1843 -88149.6088 -52785.0068 309.3652 -12309.9690 -229.9195 455650.8600 -11.9937 -6.4974 SMD 1847200 -16.6679 -4.03512 -12.7692 0 0 -112.85 PRESSURE: 1847200 -12182.3 -28.5504 55.0356 -28.5504 -12332.5 221.12 65.0412 220.484 -13914.1 GPRESSURE: 1847200 -110.586 171.075 178.727 124.457 -300.673 205.784 -14.1243 86.5392 -1566.23 PRESSAVG: 1847200 479.379 76.6518 87.6438 76.6518 689.447 103.648 96.5703 94.9261 -1161.52 GPRESSAVG: 1847200 486.413 92.3802 85.7531 72.6623 680.513 89.3898 90.7451 92.7097 -1166.97 ENERGY: 1847200 6376.1540 12201.5686 5064.6149 241.8588 -112994.0530 865.2058 0.6589 0.0000 35434.4679 -52809.5242 310.4548 -88243.9921 -52622.6000 309.4265 -12809.6008 -659.1632 456070.3105 2.4343 -0.0155 LDB: ============= START OF LOAD BALANCING ============== 13488.7 LDB: ============== END OF LOAD BALANCING =============== 13488.7 SMD 1847300 -17.1119 -4.10076 -12.659 0 0 -151.456 PRESSURE: 1847300 -11075.5 127.788 85.382 127.788 -11470.5 -139.145 87.6447 -140.759 -13423.9 GPRESSURE: 1847300 840.077 306.731 52.506 141.136 738.45 170.903 104.683 101.556 -1473.49 PRESSAVG: 1847300 568.512 121.269 53.8667 121.269 644.722 95.6155 58.4798 95.6421 -1290.71 GPRESSAVG: 1847300 566.614 123.459 54.5513 113.887 647.72 97.7427 60.4415 102.917 -1290.43 ENERGY: 1847300 6409.0182 12235.9651 5111.1790 241.9877 -113396.1375 1375.6814 0.7341 0.0000 35171.5156 -52850.0563 308.1509 -88021.5719 -52662.2806 309.9348 -11989.9764 35.0117 454347.0027 -25.8256 -25.3666 LDB: ============= START OF LOAD BALANCING ============== 13491 LDB: TIME 13491 LOAD: AVG 1.50986 MAX 1.54051 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2295 LDB: TIME 13491 LOAD: AVG 1.50986 MAX 1.54051 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2295 LDB: ============== END OF LOAD BALANCING =============== 13491 SMD 1847400 -17.7824 -4.16697 -12.8064 0 0 -100.621 PRESSURE: 1847400 -11972.1 111.334 127.104 111.334 -11068.1 355.731 124.124 353.178 -13099 GPRESSURE: 1847400 645.318 46.5117 -116.228 138.733 932.129 264.289 -86.8771 95.8321 -1212.39 PRESSAVG: 1847400 602.381 70.9084 90.043 70.9084 728.901 114.463 89.697 114.177 -1354.39 GPRESSAVG: 1847400 606.785 68.3013 87.708 74.385 729.329 115.488 98.4576 101.929 -1347.29 ENERGY: 1847400 6378.3661 12215.1487 4998.0770 259.4116 -113119.6510 1132.4250 2.4320 0.0000 35253.2935 -52880.4971 308.8674 -88133.7906 -52697.2631 309.6069 -12046.4018 121.6844 455370.0821 -7.7018 -3.7251 SMD 1847500 -17.5463 -4.27224 -13.2028 0 -0 36.7374 PRESSURE: 1847500 -11442.8 9.77879 -279.704 9.77879 -11635 390.959 -278.473 383.383 -13364.8 GPRESSURE: 1847500 885.707 -27.2201 -284.981 94.921 829.444 165.315 -218.713 333.934 -1117 PRESSAVG: 1847500 540.258 131.233 123.357 131.233 577.515 3.5148 121.317 -1.27049 -1224.12 GPRESSAVG: 1847500 532.023 121.892 125.18 138.775 581.094 5.5684 104.917 -7.65019 -1216.44 ENERGY: 1847500 6270.5309 12275.6030 4984.3482 262.7214 -113337.1317 1179.5922 0.8635 0.0000 35539.9977 -52823.4748 311.3794 -88363.4725 -52632.9452 309.2675 -12147.5083 199.3837 456285.4993 -35.4489 -34.4401 SMD 1847600 -17.0871 -4.36812 -13.0839 0 0 -4.90797 PRESSURE: 1847600 -11659.3 170.558 74.084 170.558 -12113.9 105.886 71.8821 97.7456 -13503.8 GPRESSURE: 1847600 844.454 73.8561 -69.5895 268.373 536.5 11.8264 -57.172 153.936 -1138.52 PRESSAVG: 1847600 689.078 34.0883 25.191 34.0883 649.972 59.6475 26.5901 50.7957 -1199.02 GPRESSAVG: 1847600 684.334 41.7228 25.7962 14.8101 652.708 69.1121 37.7495 59.0045 -1203.65 ENERGY: 1847600 6381.2740 12240.5990 4972.9889 268.1061 -113212.7651 1240.4679 0.8678 0.0000 35304.4850 -52803.9764 309.3159 -88108.4614 -52624.5789 309.4351 -12425.6433 80.8122 455974.8257 46.6773 44.4630 SMD 1847700 -17.0023 -3.98728 -13.0732 0 0 -8.95609 PRESSURE: 1847700 -11999.7 85.5657 477.397 85.5657 -11799.9 345.232 476.414 343.314 -13347.8 GPRESSURE: 1847700 380.203 -12.1772 166 154.38 461.259 -86.0205 163.328 139.921 -1191.07 PRESSAVG: 1847700 589.378 86.7982 85.7496 86.7982 620.778 107.376 84.5212 103.137 -1318.68 GPRESSAVG: 1847700 591.872 76.0703 80.412 99.0622 617.465 103.581 77.2537 111.072 -1318.32 ENERGY: 1847700 6376.2610 12326.6655 5081.6190 233.9472 -113292.1108 1229.0043 0.6456 0.0000 35150.8519 -52893.1164 307.9699 -88043.9683 -52711.0360 308.7392 -12382.4848 -116.5372 455779.3620 -36.1738 -36.3260 SMD 1847800 -17.3206 -3.76127 -12.8982 0 0 -70.0974 PRESSURE: 1847800 -12306.9 194.618 632.94 194.618 -11634.4 405.188 635.659 411.645 -13218.8 GPRESSURE: 1847800 270.63 221.106 414.292 322.385 385.958 287.086 510.619 335.558 -1089.63 PRESSAVG: 1847800 509.516 81.3864 147.285 81.3864 721.468 150.956 146.393 157.064 -1199.46 GPRESSAVG: 1847800 509.212 87.8729 149.041 85.1433 713.782 158.433 146.914 147.858 -1195.68 ENERGY: 1847800 6350.1829 12240.8284 5032.0987 245.2200 -113291.4741 1180.3443 0.7564 0.0000 35279.1905 -52962.8529 309.0943 -88242.0434 -52773.9125 309.6823 -12386.6980 -144.3464 456174.9756 10.5091 9.1041 SMD 1847900 -17.2198 -3.63385 -13.1892 0 -0 30.6232 PRESSURE: 1847900 -11715 239.339 287.001 239.339 -11748.4 392.569 286.096 387.938 -13296.7 GPRESSURE: 1847900 691.695 187.129 299.464 104.707 527.84 369.753 382.804 201.387 -1083.48 PRESSAVG: 1847900 591.118 143.489 202.114 143.489 649.743 161.099 201.082 161.847 -1117.2 GPRESSAVG: 1847900 593.343 147.201 199.146 147.981 643.903 159.987 202.09 159.825 -1126.21 ENERGY: 1847900 6344.4947 12380.2934 4977.3550 248.7273 -113426.8419 1254.4952 0.7242 0.0000 35284.9585 -52935.7936 309.1449 -88220.7521 -52748.1862 308.9909 -12253.3676 45.3511 456225.7780 41.2207 37.0121 SMD 1848000 -16.868 -3.89187 -13.4953 0 -0 136.624 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1848000 -12310.9 102.333 337.2 102.333 -11419.6 -105.269 338.65 -123.431 -13582.7 GPRESSURE: 1848000 -56.488 106.181 225.447 207.211 424.849 -317.318 216.874 -242.682 -1774.94 PRESSAVG: 1848000 606.047 49.5063 96.3154 49.5063 601.271 71.0411 95.0938 59.8613 -1248.73 GPRESSAVG: 1848000 601.711 43.52 92.5222 44.4099 607.599 66.71 97.4459 60.4605 -1245.51 TIMING: 1848000 CPU: 13499.4, 0.0228855/step Wall: 13499.4, 0.0228855/step, 34.3982 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1848000 6478.3722 12270.9301 5035.5521 255.6369 -112973.2753 953.5322 1.6672 0.0000 35128.5184 -52849.0664 307.7742 -87977.5848 -52662.8436 308.9455 -12437.7439 -468.8584 456965.6893 -13.8049 -12.0656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1848000 WRITING COORDINATES TO DCD FILE AT STEP 1848000 WRITING COORDINATES TO RESTART FILE AT STEP 1848000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1848000 FINISHED WRITING RESTART VELOCITIES SMD 1848100 -16.5486 -3.96821 -13.5066 0 -0 140.215 PRESSURE: 1848100 -11625.8 -124.528 75.0017 -124.528 -11456.1 -90.7887 73.4059 -106.438 -13710.6 GPRESSURE: 1848100 595.175 -69.567 -152.461 -181.925 309.96 123.968 -81.6574 -180.352 -1526.13 PRESSAVG: 1848100 692.015 19.5886 93.311 19.5886 607.825 -3.21142 92.3756 -21.3646 -1284.27 GPRESSAVG: 1848100 693.051 30.7341 107.053 19.7723 609.211 -13.6903 94.0839 -3.4195 -1280.4 ENERGY: 1848100 6387.7561 12279.9020 4994.8136 233.1741 -113282.6153 1142.9519 0.8309 0.0000 35401.0884 -52842.0983 310.1623 -88243.1867 -52649.3490 308.8966 -12264.1937 -206.9980 455967.4823 5.1905 7.2866 SMD 1848200 -17.2317 -3.74434 -12.9039 0 0 -69.519 PRESSURE: 1848200 -11039 112.771 307.69 112.771 -11243.6 -239.963 305.369 -256.317 -13215.4 GPRESSURE: 1848200 1330.3 133.847 203.381 -82.1468 847.264 -117.775 197.306 -261.072 -975.733 PRESSAVG: 1848200 757.685 83.0749 148.558 83.0749 562.942 112.331 144.694 94.2061 -1334.46 GPRESSAVG: 1848200 761.36 69.5257 145.564 89.1388 561.052 112.438 135.336 87.3839 -1337.29 ENERGY: 1848200 6372.0676 12225.0656 5070.7100 262.6387 -113264.7266 1391.4157 1.0240 0.0000 35173.0706 -52768.7345 308.1646 -87941.8051 -52587.9732 309.3052 -11832.6441 400.6101 455212.1110 -4.6102 -4.9578 SMD 1848300 -17.5404 -3.23686 -12.7829 0 0 -111.884 PRESSURE: 1848300 -11308 202.819 456.792 202.819 -11921.7 316.135 451.49 304.563 -13476.2 GPRESSURE: 1848300 805.77 197.418 295.457 36.9041 388.929 338.339 292.086 34.3873 -1331.03 PRESSAVG: 1848300 645.824 99.4698 163.614 99.4698 627.076 39.6677 159.965 24.6199 -1395.23 GPRESSAVG: 1848300 651.142 106.289 167.805 89.1722 628.586 43.2744 177.538 17.8438 -1393.77 ENERGY: 1848300 6354.3080 12120.4776 5021.1902 239.4546 -113008.6772 1218.5107 2.1532 0.0000 35218.0453 -52834.5376 308.5586 -88052.5830 -52645.5298 308.8733 -12235.3101 -45.4444 456560.2982 -40.7758 -38.0149 SMD 1848400 -17.4827 -2.99688 -12.7628 0 0 -119.21 PRESSURE: 1848400 -11070.6 158.2 95.5404 158.2 -11154.3 473.25 95.8033 464.03 -13822.2 GPRESSURE: 1848400 1025.25 242.876 89.4306 131.164 1006.12 339.234 -19.1394 97.8259 -1441.69 PRESSAVG: 1848400 731.81 130.683 153.534 130.683 643.726 119.239 152.331 105.903 -1329.42 GPRESSAVG: 1848400 728.184 134.003 150.009 133.169 636.836 120.974 143.976 103.918 -1322.33 ENERGY: 1848400 6308.3761 12259.1147 5055.9476 263.5399 -113280.9170 1218.0744 1.2738 0.0000 35349.2162 -52825.3741 309.7078 -88174.5904 -52640.7093 309.5055 -12015.7404 196.5620 455018.6818 15.3723 14.2310 SMD 1848500 -17.1465 -3.60584 -13.0986 0 0 -2.93252 PRESSURE: 1848500 -12093.7 272.307 67.3898 272.307 -11124.8 269.046 66.8812 260.046 -13511.5 GPRESSURE: 1848500 345.323 347.128 -9.90265 198.791 924.81 182.452 131.773 71.7554 -963.215 PRESSAVG: 1848500 641.712 83.2165 179.838 83.2165 572.113 2.75162 178.456 -3.86097 -1332.19 GPRESSAVG: 1848500 648.035 83.2909 170.751 91.0407 584.384 2.80153 189.688 -2.53251 -1334.43 ENERGY: 1848500 6311.3978 12173.8430 5072.6656 241.8642 -113284.7186 1355.1396 2.0468 0.0000 35279.4789 -52848.2826 309.0969 -88127.7615 -52664.9402 308.8986 -12243.3497 102.3059 455122.0424 -39.4564 -34.0047 SMD 1848600 -17.0048 -3.86116 -12.7985 0 0 -107.516 PRESSURE: 1848600 -12059 315.481 -50.4771 315.481 -11469 -91.6947 -45.5727 -96.7836 -13373.2 GPRESSURE: 1848600 549.557 16.9033 -106.347 66.7186 564.385 21.3564 132.147 -196.388 -1029.78 PRESSAVG: 1848600 623.316 97.2709 101.686 97.2709 657.647 82.1246 105.379 74.9795 -1286.27 GPRESSAVG: 1848600 625.627 88.9047 115.297 95.1108 654.845 93.8327 93.2869 77.1531 -1291.2 ENERGY: 1848600 6250.3529 12210.3717 5065.7480 261.1182 -113455.1224 1337.4588 0.4603 0.0000 35454.6746 -52874.9380 310.6318 -88329.6126 -52684.6914 309.6726 -12300.4282 28.0548 454822.8433 -1.7699 -3.5771 SMD 1848700 -17.2529 -4.12208 -12.7039 0 0 -140.742 PRESSURE: 1848700 -11723.6 278.833 134.339 278.833 -11884.1 6.86032 138.369 7.26257 -13390.5 GPRESSURE: 1848700 545.349 307.847 67.7462 215.358 592.999 94.6868 70.1519 83.6053 -1299.23 PRESSAVG: 1848700 707.419 71.7912 13.4212 71.7912 603.558 94.2473 18.884 92.6513 -1324.61 GPRESSAVG: 1848700 699.301 75.9747 13.6602 65.3363 596.32 80.543 18.9071 82.6633 -1328.24 ENERGY: 1848700 6340.1376 12222.4930 5097.0559 250.2624 -113300.1496 1262.6401 0.9431 0.0000 35173.4786 -52953.1389 308.1681 -88126.6176 -52768.6331 308.7931 -12332.7183 -53.6273 454748.0967 -4.5428 -10.8716 SMD 1848800 -17.4077 -4.25933 -12.9911 0 0 -41.3102 PRESSURE: 1848800 -12169.1 233.824 -221.335 233.824 -12409.4 25.2494 -219.201 32.4668 -14212.1 GPRESSURE: 1848800 129.175 227.112 -174.907 119.799 -165.824 348.923 -28.6259 214.143 -1888.33 PRESSAVG: 1848800 738.858 54.6126 102.773 54.6126 646.131 20.5763 107.445 25.1358 -1302.45 GPRESSAVG: 1848800 748.573 58.875 99.8717 59.6962 645.134 29.0965 111.287 29.112 -1308.75 ENERGY: 1848800 6372.1457 12350.5484 5042.5377 253.8278 -113429.2551 1168.1050 1.2335 0.0000 35339.0808 -52901.7764 309.6190 -88240.8572 -52723.3929 309.5729 -12930.2019 -641.6608 456071.2431 27.5113 28.3180 SMD 1848900 -17.2021 -4.57701 -12.7479 0 0 -126.131 PRESSURE: 1848900 -10862.1 0.477567 -92.8164 0.477567 -10825.9 240.746 -89.5065 245.345 -13091.7 GPRESSURE: 1848900 1115.94 211.98 -54.9597 -156.876 975.433 145.313 130.819 245.09 -897.069 PRESSAVG: 1848900 718.735 50.0903 -14.7729 50.0903 513.9 54.3608 -15.9146 62.2344 -1219.74 GPRESSAVG: 1848900 710.509 47.4033 -13.9393 36.9865 520.708 39.0336 -19.8334 70.263 -1214.84 ENERGY: 1848900 6339.2872 12210.5609 5031.5183 235.8761 -113148.2466 1221.6236 0.8446 0.0000 35242.3763 -52866.1595 308.7718 -88108.5358 -52685.0994 309.3187 -11593.2459 398.1004 455037.9296 4.3000 5.4575 SMD 1849000 -16.7293 -4.75801 -12.8708 0 0 -83.7761 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1849000 -12461.8 170.046 -336.02 170.046 -11552.7 69.1853 -332.245 69.2791 -13824.2 GPRESSURE: 1849000 1.59252 154.893 59.1869 200.022 406.117 210.96 80.4458 114.952 -1684.89 PRESSAVG: 1849000 635.026 -26.8012 123.433 -26.8012 691.627 20.5967 128.457 24.819 -1209.44 GPRESSAVG: 1849000 632.983 -30.7151 123.824 -11.4502 689.544 28.2839 139.818 7.32135 -1203.39 TIMING: 1849000 CPU: 13522.3, 0.0229035/step Wall: 13522.3, 0.0229035/step, 34.4189 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1849000 6411.5754 12223.7344 5077.1451 265.1185 -113229.3599 1156.0526 0.9596 0.0000 35164.2155 -52930.5588 308.0870 -88094.7743 -52752.6181 309.2894 -12612.9208 -425.7267 456142.1508 39.0701 39.7115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1849000 WRITING COORDINATES TO DCD FILE AT STEP 1849000 WRITING COORDINATES TO RESTART FILE AT STEP 1849000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1849000 FINISHED WRITING RESTART VELOCITIES SMD 1849100 -16.8148 -4.83693 -13.141 0 -0 9.72063 PRESSURE: 1849100 -11411.3 107.8 -249.594 107.8 -11294 40.4072 -250.901 28.0455 -12663.2 GPRESSURE: 1849100 1168.7 168.314 -131.921 17.5971 891.26 -8.6232 -132.5 88.7123 -488.748 PRESSAVG: 1849100 634.829 118.957 82.5316 118.957 634.164 16.7982 85.1633 13.2087 -1319.74 GPRESSAVG: 1849100 642.265 115.134 85.9545 120.151 636.549 15.4375 73.736 23.6572 -1321.56 ENERGY: 1849100 6294.5842 12121.1438 5051.9217 255.9761 -113504.5999 1591.4049 1.3592 0.0000 35300.5370 -52887.6730 309.2814 -88188.2100 -52706.5568 309.3512 -11789.4918 523.7383 455951.8112 -16.9174 -14.2476 SMD 1849200 -16.5095 -4.26293 -12.758 0 0 -123.683 PRESSURE: 1849200 -11492.8 -42.9823 28.5104 -42.9823 -10667.5 -18.7162 35.0958 -37.7877 -12962.8 GPRESSURE: 1849200 902.935 47.2964 63.786 -6.99758 1375.21 32.3166 68.2901 -14.8607 -964.136 PRESSAVG: 1849200 509.556 89.4371 19.4418 89.4371 634.06 90.7299 22.7311 77.7254 -1266.47 GPRESSAVG: 1849200 501.585 88.9535 9.49674 79.9355 630.92 89.9109 21.2209 71.9592 -1263.27 ENERGY: 1849200 6433.4287 12193.7262 5040.2663 226.7226 -113294.2806 1438.3462 0.9156 0.0000 35187.2023 -52773.6727 308.2884 -87960.8751 -52594.8440 309.5646 -11707.7112 438.0043 456346.9649 -40.9516 -43.5883 SMD 1849300 -16.738 -3.96813 -12.8738 0 0 -83.7768 PRESSURE: 1849300 -11801.5 -38.2507 366.58 -38.2507 -11557.7 334.455 379.42 317.212 -12963.9 GPRESSURE: 1849300 729.732 68.9138 513.001 62.4283 531.513 298.678 240.64 77.204 -1033.08 PRESSAVG: 1849300 635.969 47.7126 48.1883 47.7126 707.896 128.39 57.4377 106.965 -1264.79 GPRESSAVG: 1849300 643.676 62.4823 46.5956 42.2816 711.149 126.453 61.6463 112.832 -1272.28 ENERGY: 1849300 6345.1625 12190.2064 5000.3915 256.0675 -113088.1620 1271.1595 1.1694 0.0000 35262.3430 -52761.6621 308.9467 -88024.0052 -52568.5479 309.5767 -12107.6774 76.0533 456452.8824 26.3593 27.5151 SMD 1849400 -17.2438 -4.1852 -12.5716 0 0 -189.11 PRESSURE: 1849400 -11928.7 102.875 328.972 102.875 -11860.3 -0.877046 338.665 -5.29098 -14258.1 GPRESSURE: 1849400 544.308 -141.698 210.228 176.931 259.618 13.3161 323.918 73.1478 -1850.3 PRESSAVG: 1849400 560.761 73.1306 77.7387 73.1306 664.481 53.5903 90.2322 44.7666 -1218.27 GPRESSAVG: 1849400 552.183 57.7279 75.4364 76.4419 665.713 55.4178 90.8204 52.796 -1216.79 ENERGY: 1849400 6440.9329 12282.9119 5066.8119 259.2918 -113094.4157 978.2641 0.2919 0.0000 35216.3124 -52849.5989 308.5434 -88065.9113 -52670.7111 308.3325 -12682.3580 -348.7913 456193.4035 2.3239 0.3696 SMD 1849500 -17.7972 -4.34212 -12.6642 0 0 -157.315 PRESSURE: 1849500 -11639.8 -375.241 237.915 -375.241 -11111.1 -64.7425 242.446 -66.8489 -13548.2 GPRESSURE: 1849500 652.615 -243.996 77.4063 -165.654 1127.47 -69.345 141.007 -295.979 -1131.23 PRESSAVG: 1849500 643.038 -10.7881 82.3236 -10.7881 663.946 68.3344 90.3015 68.1389 -1332.7 GPRESSAVG: 1849500 634.869 -2.94917 87.1942 -11.9073 659.305 60.4831 93.1275 57.6326 -1329.7 ENERGY: 1849500 6392.3040 12276.1974 5017.8386 235.6226 -113598.2976 1387.4246 0.1294 0.0000 35415.3240 -52873.4569 310.2870 -88288.7809 -52688.5267 309.7060 -12099.7026 216.2855 454871.4381 -8.5708 -11.8408 SMD 1849600 -17.2766 -4.74909 -13.0081 0 0 -38.1675 PRESSURE: 1849600 -11997.7 -55.0451 161.838 -55.0451 -11417.3 54.6124 168.25 45.7256 -13229.1 GPRESSURE: 1849600 327.344 67.9368 182.023 134.507 400.79 -15.1475 230.768 86.2342 -1232.97 PRESSAVG: 1849600 526.288 -77.0496 120.08 -77.0496 606.864 29.7037 126.683 25.1135 -1206.69 GPRESSAVG: 1849600 536.754 -84.3156 118.363 -61.5947 604.992 33.2936 122.279 29.9578 -1210.62 ENERGY: 1849600 6431.7252 12349.8267 5035.4035 217.2069 -113299.7673 1253.7684 1.4680 0.0000 35099.4401 -52910.9286 307.5195 -88010.3687 -52729.2776 309.7602 -12214.7068 -168.2784 455357.7529 -24.5140 -22.9572 SMD 1849700 -16.1963 -4.71468 -13.013 0 0 -36.8126 PRESSURE: 1849700 -11865.3 -98.0366 222.75 -98.0366 -11512.9 66.2496 229.903 58.6311 -13354.7 GPRESSURE: 1849700 463.781 25.5532 125.249 -157.794 582.387 246.879 140.111 121.119 -1044.31 PRESSAVG: 1849700 596.115 -14.2997 114.37 -14.2997 674.212 84.4005 118.113 77.6039 -1210.2 GPRESSAVG: 1849700 597.012 -11.0155 115.323 -22.8798 682.291 89.9122 118.672 81.3065 -1210.43 ENERGY: 1849700 6407.2668 12218.4129 5031.1750 254.6826 -113293.4621 1088.4909 1.5028 0.0000 35346.8649 -52945.0661 309.6872 -88291.9310 -52761.9785 309.7398 -12244.2913 0.6193 455568.0767 20.0428 22.9587 SMD 1849800 -16.478 -4.68323 -13.0063 0 0 -39.4845 PRESSURE: 1849800 -11408 -293.388 408.974 -293.388 -11467.4 29.7392 411.787 20.6586 -13683.6 GPRESSURE: 1849800 593.958 -249.079 238.342 -282.595 565.917 140.941 268.917 19.1476 -1478.75 PRESSAVG: 1849800 460.398 5.19416 73.8329 5.19416 619.931 132.737 79.4991 125.04 -1242.1 GPRESSAVG: 1849800 466.114 6.00608 80.6203 -7.34135 615.695 140.479 80.4074 122.228 -1240.7 ENERGY: 1849800 6372.3069 12290.9502 5031.5026 234.9029 -112994.7954 1126.8972 1.2715 0.0000 34997.6428 -52939.3212 306.6276 -87936.9640 -52749.8424 308.6988 -12186.3367 -106.2915 455811.7347 -53.9229 -52.9635 SMD 1849900 -16.8203 -4.81062 -12.6504 0 0 -163.49 PRESSURE: 1849900 -11317.5 -122.477 193.653 -122.477 -11338.2 6.47162 192.096 3.49166 -13783.4 GPRESSURE: 1849900 940.223 8.54497 128.459 -19.1557 848.294 125.604 110.003 -8.86476 -1530.06 PRESSAVG: 1849900 616.744 52.2895 155.285 52.2895 698.096 115.027 155.644 106.772 -1279.3 GPRESSAVG: 1849900 610.191 61.5286 146.749 55.9373 697.435 97.7249 159.991 105.969 -1269.8 ENERGY: 1849900 6385.9141 12297.2089 5022.6413 255.2979 -113117.9620 1222.9704 1.0510 0.0000 35039.4616 -52893.4168 306.9940 -87932.8784 -52711.0047 309.6365 -12146.3904 86.1518 455939.2499 11.8483 12.6097 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1850000 -16.7411 -4.4507 -12.3542 0 0 -266.718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1850000 -11347.3 41.8027 128.344 41.8027 -11292.8 -176.724 125.853 -180.071 -13658.5 GPRESSURE: 1850000 998.629 211.53 66.6846 121.956 888.96 -20.6966 184.683 0.858689 -1319.78 PRESSAVG: 1850000 760.147 87.3464 131.255 87.3464 582.94 6.90412 129.037 3.69643 -1362.16 GPRESSAVG: 1850000 759.763 83.5532 142.941 92.0489 584.602 19.5411 119.233 -4.48027 -1367.28 TIMING: 1850000 CPU: 13545.2, 0.0228999/step Wall: 13545.2, 0.0228999/step, 34.4071 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850000 6359.3994 12253.2587 4988.8306 233.3246 -113300.7548 1256.8823 0.8295 0.0000 35365.5215 -52842.7081 309.8507 -88208.2296 -52658.7530 309.5832 -12099.5315 189.2707 454507.0013 -6.3591 -7.6397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1850000 WRITING COORDINATES TO DCD FILE AT STEP 1850000 WRITING COORDINATES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART VELOCITIES SMD 1850100 -16.3134 -4.07872 -12.3954 0 0 -252.779 PRESSURE: 1850100 -11739.5 93.1428 102.287 93.1428 -11875.8 -105.355 99.7026 -118.937 -14332 GPRESSURE: 1850100 522.558 180.948 -19.6913 145.675 521.394 -188.645 111.427 -72.6737 -1877.16 PRESSAVG: 1850100 616.592 75.0862 98.4566 75.0862 664.176 -45.6675 97.8352 -54.1848 -1351.99 GPRESSAVG: 1850100 617.777 69.3833 92.8676 79.2155 665.292 -54.3009 105.243 -42.2498 -1358.49 ENERGY: 1850100 6311.1894 12270.1922 5017.7520 264.7107 -113120.1518 1046.7466 1.5538 0.0000 35330.1729 -52877.8342 309.5410 -88208.0071 -52690.6627 309.5939 -12649.0994 -277.7374 456259.9549 -23.7422 -25.1410 SMD 1850200 -16.0798 -4.17869 -12.6866 0 0 -151.966 PRESSURE: 1850200 -11668.4 497.775 161.481 497.775 -11307.8 -52.273 161.225 -59.9253 -13369.6 GPRESSURE: 1850200 559.848 220.994 40.2135 416.336 802.343 -17.4899 136.964 33.9634 -1270.19 PRESSAVG: 1850200 739.279 76.0664 96.7962 76.0664 789.572 -67.0002 97.3105 -75.213 -1427.32 GPRESSAVG: 1850200 724.586 80.3017 88.4235 61.3564 782.728 -58.1287 98.8187 -89.0587 -1427.95 ENERGY: 1850200 6368.1753 12267.9009 4970.2766 248.2894 -113763.4055 1540.7374 2.1039 0.0000 35422.3673 -52943.5547 310.3488 -88365.9220 -52756.9798 309.4735 -12115.2441 30.6656 455524.2084 33.8431 26.4538 SMD 1850300 -16.9077 -3.92639 -13.0678 0 0 -19.8685 PRESSURE: 1850300 -11194.7 111.48 80.5136 111.48 -10977.7 28.6188 82.3597 18.4098 -12950.5 GPRESSURE: 1850300 940.968 145.93 51.2418 -67.1607 1002.45 51.4321 49.5726 1.4287 -912.162 PRESSAVG: 1850300 581.135 105.641 104.924 105.641 657.162 112.958 105.702 104.394 -1253.21 GPRESSAVG: 1850300 592.238 108.954 110.682 117.362 648.544 110.494 108.4 102.671 -1249.9 ENERGY: 1850300 6397.8512 12265.1419 5092.7653 241.0731 -113529.9783 1457.3327 3.2463 0.0000 35125.2578 -52947.3102 307.7457 -88072.5679 -52767.1884 308.7981 -11707.6405 343.7523 455377.0628 -4.9724 -3.0390 SMD 1850400 -17.2571 -3.75118 -12.9867 0 0 -48.396 PRESSURE: 1850400 -11497.3 -81.6537 -28.2179 -81.6537 -11012.7 279.254 -18.2651 266.753 -13712 GPRESSURE: 1850400 642.504 -60.6443 20.336 -61.2072 826.393 209.794 -4.29733 229.317 -1681.35 PRESSAVG: 1850400 650.371 -5.1365 105.423 -5.1365 684.15 58.9209 113.461 48.851 -1280.36 GPRESSAVG: 1850400 654.12 -4.33811 112.316 -11.3924 697.216 61.9844 110.648 56.4036 -1281.31 ENERGY: 1850400 6422.8227 12053.7036 5096.4280 260.5559 -113156.6251 1130.4523 3.5109 0.0000 35272.7313 -52916.4202 309.0377 -88189.1515 -52730.7754 309.1408 -12074.0073 -70.8177 456092.5695 18.0523 23.3432 SMD 1850500 -16.8142 -3.76841 -13.2685 0 -0 49.1433 PRESSURE: 1850500 -11488.9 -16.656 -114.469 -16.656 -11390.7 34.6994 -115.341 21.754 -13665 GPRESSURE: 1850500 548.302 -13.6504 21.5664 -18.4318 521.445 -111.452 -60.8937 -142.889 -1645.68 PRESSAVG: 1850500 649.828 28.5409 54.5771 28.5409 738.326 29.5864 57.1348 15.5732 -1325.94 GPRESSAVG: 1850500 653.619 16.7781 49.5666 32.5831 741.031 30.1296 65.4941 16.3929 -1328.15 ENERGY: 1850500 6348.0603 12264.2291 5042.1169 264.2833 -113279.5727 1101.6884 2.8314 0.0000 35328.1300 -52928.2332 309.5231 -88256.3632 -52742.1189 309.3834 -12181.5480 -191.9791 456173.7152 20.7378 22.1666 SMD 1850600 -16.2656 -3.97751 -12.6593 0 0 -162.82 PRESSURE: 1850600 -12032.5 -301.863 263.501 -301.863 -11776.9 185.863 263.762 172.061 -13276.4 GPRESSURE: 1850600 428.767 -182.336 327.752 -262.946 531.451 189.921 299.183 156.265 -1209.21 PRESSAVG: 1850600 610.027 -39.0227 63.5976 -39.0227 690.052 45.4928 61.1256 31.3953 -1298.84 GPRESSAVG: 1850600 616.701 -33.8688 67.4198 -37.2053 691.57 49.3281 59.3268 31.4992 -1296.01 ENERGY: 1850600 6332.3350 12235.9663 5062.6773 252.3392 -113277.1634 1268.2130 2.4504 0.0000 35139.0285 -52984.1538 307.8663 -88123.1822 -52801.7920 308.3180 -12361.9367 -82.9979 455875.7021 0.4144 4.0879 SMD 1850700 -16.6784 -4.2897 -12.7997 0 0 -114.383 PRESSURE: 1850700 -11711.5 7.35047 -92.0089 7.35047 -11664.3 -62.7907 -94.3405 -74.19 -13437.5 GPRESSURE: 1850700 943.733 60.508 173.339 -15.9652 908.029 -56.5341 -16.513 -57.1631 -1154.01 PRESSAVG: 1850700 713.426 -88.5515 108.161 -88.5515 599.067 18.1999 108.485 6.73716 -1318.34 GPRESSAVG: 1850700 703.383 -91.9048 96.1412 -78.5467 603.669 13.5272 97.4042 11.1336 -1317.29 ENERGY: 1850700 6487.1901 12133.1805 5044.4652 250.2616 -113367.9969 1315.5397 1.8374 0.0000 35067.3273 -53068.1952 307.2381 -88135.5225 -52888.2441 309.0043 -12271.1218 232.5829 454715.4775 -1.9484 -3.4117 SMD 1850800 -16.539 -4.47147 -13.0167 0 0 -39.3571 PRESSURE: 1850800 -12493.6 -233.839 175.792 -233.839 -11904 402.63 170.378 395.021 -13668.3 GPRESSURE: 1850800 228.912 -7.25525 208.198 68.5179 489.054 406.669 111.397 164.71 -1612.06 PRESSAVG: 1850800 573.139 0.679521 81.5624 0.679521 619.828 -11.7779 80.388 -22.1841 -1251.37 GPRESSAVG: 1850800 569.398 -0.824525 83.0737 -13.0393 618.691 -7.30854 85.8669 -33.8639 -1256.47 ENERGY: 1850800 6508.9214 12270.4344 5036.7251 243.3213 -113526.9091 1348.2700 0.6545 0.0000 35106.8575 -53011.7248 307.5845 -88118.5823 -52836.7497 309.0718 -12688.6557 -298.0311 455268.3418 -19.4672 -22.7932 SMD 1850900 -16.732 -4.09522 -13.0081 0 0 -42.7029 PRESSURE: 1850900 -11711 -446.943 45.3132 -446.943 -11699.9 -175.696 37.959 -179.876 -13182.2 GPRESSURE: 1850900 566.284 -180.918 48.6532 -161.729 444.558 -40.7461 240.571 -75.4794 -1101.95 PRESSAVG: 1850900 590.682 15.0151 35.4525 15.0151 719.498 9.07625 29.6561 3.03979 -1300.26 GPRESSAVG: 1850900 588.985 30.3299 42.8114 13.0743 706.598 8.65347 34.3727 6.95693 -1296.7 ENERGY: 1850900 6336.3223 12135.1054 5045.2818 251.3212 -113218.6549 1187.6727 0.3179 0.0000 35152.0235 -53110.6102 307.9802 -88262.6337 -52925.1064 308.4998 -12197.7105 -30.3702 455801.0751 3.3060 -0.3731 SMD 1851000 -16.9477 -4.00463 -12.8385 0 0 -101.972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1851000 -11546.2 -305.62 -49.3715 -305.62 -11757.8 -190.374 -58.9311 -186.333 -13339.6 GPRESSURE: 1851000 522.41 -227.931 112.899 -118.536 302.552 -170.049 -2.53259 -72.3658 -1380.47 PRESSAVG: 1851000 628.869 -24.5531 77.3381 -24.5531 631.858 -2.59188 66.4512 -2.88694 -1299.39 GPRESSAVG: 1851000 631.139 -30.8387 69.5927 -10.4267 640.02 -5.50314 55.5899 2.96636 -1304.91 TIMING: 1851000 CPU: 13568.1, 0.0228839/step Wall: 13568.1, 0.0228839/step, 34.3766 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1851000 6250.3418 12204.7125 5006.2093 268.3648 -113544.5682 1424.0081 1.2294 0.0000 35262.5810 -53127.1213 308.9488 -88389.7023 -52938.8121 309.0715 -12214.5351 -185.1698 455492.2741 -12.8890 -11.2497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1851000 WRITING COORDINATES TO DCD FILE AT STEP 1851000 WRITING COORDINATES TO RESTART FILE AT STEP 1851000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1851000 FINISHED WRITING RESTART VELOCITIES SMD 1851100 -17.0099 -4.32331 -13.0203 0 0 -39.1653 PRESSURE: 1851100 -11259.2 175.18 -198.898 175.18 -11941.5 67.1727 -211.762 73.557 -13424.3 GPRESSURE: 1851100 840.669 18.4512 -220.755 95.5748 150.599 85.4026 -335.311 -9.26246 -1391.05 PRESSAVG: 1851100 705.416 0.561511 13.8225 0.561511 601.739 41.4038 2.68865 46.938 -1287.75 GPRESSAVG: 1851100 704.108 -4.09049 22.4938 -8.04165 607.257 38.0352 5.92328 41.6178 -1283.22 ENERGY: 1851100 6418.6070 12258.7315 5002.9390 255.1539 -113349.7263 1203.7796 1.1994 0.0000 35094.3701 -53114.9457 307.4750 -88209.3158 -52941.0390 308.7732 -12208.3197 -133.2600 455376.1655 6.4689 9.3824 SMD 1851200 -17.0977 -4.2709 -12.7578 0 0 -130.693 PRESSURE: 1851200 -11785.1 26.301 274.267 26.301 -11500.1 -74.2626 263.366 -78.8038 -13662.5 GPRESSURE: 1851200 586.486 0.751894 87.9351 -79.9427 957.395 -81.9505 119.468 -21.4781 -1493.18 PRESSAVG: 1851200 851.955 2.84874 118.095 2.84874 680.825 58.5713 107.458 58.662 -1510.97 GPRESSAVG: 1851200 856.084 -2.10983 105.338 5.64543 682.63 51.69 103.115 63.9185 -1510.02 ENERGY: 1851200 6416.7211 12187.6686 5041.6530 252.3916 -113492.4061 1201.2149 1.3047 0.0000 35221.3890 -53170.0632 308.5879 -88391.4522 -52981.4441 308.6826 -12315.9310 16.9007 455468.4375 7.2686 9.5644 LDB: ============= START OF LOAD BALANCING ============== 13580.3 LDB: ============== END OF LOAD BALANCING =============== 13580.3 SMD 1851300 -17.0423 -3.92563 -12.7307 0 0 -140.466 PRESSURE: 1851300 -11493.8 -7.22965 250.33 -7.22965 -11633.3 -147.666 242.463 -159.737 -13684.1 GPRESSURE: 1851300 482.847 -39.574 36.8985 -43.6073 463.56 -143.031 26.3655 -60.1114 -1526.03 PRESSAVG: 1851300 731.299 30.356 150.286 30.356 666.476 35.746 139.464 26.5479 -1304.55 GPRESSAVG: 1851300 731.898 23.2489 163.186 32.7635 659.397 50.2866 131.292 20.9447 -1307.38 ENERGY: 1851300 6433.1020 12223.6688 5011.5104 258.4717 -112931.2019 1008.8518 1.8168 0.0000 34929.4663 -53064.3142 306.0303 -87993.7805 -52873.9988 307.9604 -12270.4049 -193.2082 456510.0180 31.0750 27.9722 LDB: ============= START OF LOAD BALANCING ============== 13582.6 LDB: TIME 13582.6 LOAD: AVG 1.49463 MAX 1.54289 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21362 LDB: TIME 13582.6 LOAD: AVG 1.49463 MAX 1.54289 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21362 LDB: ============== END OF LOAD BALANCING =============== 13582.6 SMD 1851400 -16.7809 -4.10084 -12.7865 0 0 -121.403 PRESSURE: 1851400 -10681.7 138.356 -236.305 138.356 -11499 317.208 -242.292 312.641 -13687.3 GPRESSURE: 1851400 1246.9 102.198 -142.152 -8.84527 868.606 404.287 -167.666 370.549 -1408.41 PRESSAVG: 1851400 747.016 -15.0104 103.349 -15.0104 625.374 -85.2097 95.6306 -90.9316 -1348.9 GPRESSAVG: 1851400 740.795 -9.80873 103.684 -9.72922 624.415 -92.1742 99.4582 -92.6812 -1350.07 ENERGY: 1851400 6405.8851 12190.1809 5042.2810 247.8267 -113506.1788 1354.0105 2.1346 0.0000 35098.2673 -53165.5927 307.5092 -88263.8599 -52984.6777 308.2703 -11955.9892 235.6988 455924.8328 7.8313 5.0473 SMD 1851500 -16.749 -4.29195 -12.637 0 0 -173.715 PRESSURE: 1851500 -10833.3 164.45 55.4447 164.45 -11831.9 -18.7959 52.5614 -32.4643 -12990.5 GPRESSURE: 1851500 1216.12 73.3993 171.333 194.58 783.679 -172.713 74.4328 -91.1608 -858.429 PRESSAVG: 1851500 701.202 0.919883 95.2142 0.919883 566.678 -86.0204 90.0475 -99.183 -1309.07 GPRESSAVG: 1851500 705.893 3.81381 87.8407 -1.08432 565.024 -86.6516 103.846 -87.4582 -1301.59 ENERGY: 1851500 6375.9626 12229.9936 5030.7782 237.7380 -113540.4268 1355.3149 2.3057 0.0000 35215.8641 -53092.4697 308.5395 -88308.3338 -52906.0631 308.5014 -11885.2330 380.4551 455971.3165 -13.7309 -10.2253 SMD 1851600 -16.4778 -4.46237 -12.6198 0 0 -180.017 PRESSURE: 1851600 -11040.9 272.366 -45.7884 272.366 -11690.1 153.13 -37.5056 135.281 -13880.4 GPRESSURE: 1851600 820.025 177.87 -111.706 462.213 504.528 -6.69666 -47.8104 76.22 -1727.85 PRESSAVG: 1851600 689.718 7.36285 -83.3794 7.36285 631.639 45.8807 -78.4248 29.1283 -1298.63 GPRESSAVG: 1851600 690.666 12.9905 -80.4537 4.45017 625.189 45.5788 -83.7005 20.5473 -1292.37 ENERGY: 1851600 6380.7942 12345.3076 4997.7208 259.6815 -113380.2780 1044.2915 2.8733 0.0000 35283.6738 -53065.9353 309.1336 -88349.6091 -52882.2690 309.0096 -12203.8094 -134.4309 456350.5089 7.5771 7.8280 SMD 1851700 -16.3807 -4.41246 -12.6441 0 0 -171.923 PRESSURE: 1851700 -10868.1 21.3106 182.854 21.3106 -11607.8 -22.3296 183.965 -34.7465 -13560 GPRESSURE: 1851700 1168.43 -32.2566 133.276 216.316 750.775 -16.8635 123.795 0.821383 -1280.28 PRESSAVG: 1851700 767.209 141.135 101.281 141.135 499.895 2.6394 106.874 -11.8504 -1199.19 GPRESSAVG: 1851700 774.291 137.119 94.1486 133.22 501.382 10.5438 109.925 -13.765 -1208.64 ENERGY: 1851700 6358.5965 12203.7951 5003.6301 245.1790 -113536.9276 1198.5734 1.8519 0.0000 35455.2145 -53070.0869 310.6365 -88525.3015 -52877.8065 309.3206 -12012.0033 212.9738 456099.1374 22.6372 22.3430 SMD 1851800 -16.8566 -4.38443 -13.0314 0 0 -37.7228 PRESSURE: 1851800 -11417.1 38.1342 141.775 38.1342 -11739.6 -317.687 139.095 -332.597 -13270.5 GPRESSURE: 1851800 670.917 2.02297 317.09 15.3578 486.245 -280.566 209.865 -277.884 -1297.17 PRESSAVG: 1851800 709.158 50.9952 6.47029 50.9952 638.334 62.8671 4.51852 48.1441 -1254.85 GPRESSAVG: 1851800 713.325 55.8003 8.07706 48.5954 647.607 61.9224 6.3876 48.1674 -1258.9 ENERGY: 1851800 6327.5111 12230.8868 5094.0092 256.1695 -113300.5462 1076.4163 3.7437 0.0000 35242.3228 -53069.4868 308.7713 -88311.8096 -52880.1221 309.2247 -12142.4069 -46.6696 457269.4342 30.8821 34.0111 SMD 1851900 -16.922 -3.9354 -13.1328 0 0 -2.8399 PRESSURE: 1851900 -11119.1 86.4107 -43.6595 86.4107 -11788.5 308.274 -48.2683 292.754 -13464.3 GPRESSURE: 1851900 826.127 -13.0678 17.1561 45.0374 329.81 122.094 -25.4959 82.1072 -1434.63 PRESSAVG: 1851900 717.824 160.207 50.7359 160.207 476.473 24.8362 47.8167 7.35837 -1209.25 GPRESSAVG: 1851900 710.718 153.192 55.8673 165.574 475.181 17.4281 41.1328 7.99239 -1205.4 ENERGY: 1851900 6326.2577 12253.2963 5101.4562 252.7059 -113339.0127 1230.1736 3.7342 0.0000 35078.2973 -53093.0915 307.3342 -88171.3889 -52905.2939 308.5547 -12123.9357 -92.8969 457055.0341 -4.9828 -6.4995 SMD 1852000 -17.126 -3.57321 -13.0842 0 0 -20.091 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1852000 -11808 271.046 -9.61257 271.046 -11554.9 258.477 -7.85161 255.869 -13828.9 GPRESSURE: 1852000 642.022 164.09 -16.968 189.854 794.583 30.1938 23.0608 -55.1569 -1574.81 PRESSAVG: 1852000 697.216 24.9739 -29.5546 24.9739 565.317 54.4012 -30.2178 50.6496 -1206.27 GPRESSAVG: 1852000 693.789 28.2337 -28.6364 25.284 557.926 56.1905 -24.4374 48.092 -1195.44 TIMING: 1852000 CPU: 13591, 0.0229807/step Wall: 13591, 0.0229807/step, 34.5157 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1852000 6481.7874 12212.6865 5073.3210 246.0192 -113448.4416 1280.8362 2.0857 0.0000 34986.8221 -53164.8834 306.5328 -88151.7055 -52990.5271 308.6501 -12397.2527 -46.0672 456973.0063 18.7533 18.7592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1852000 WRITING COORDINATES TO DCD FILE AT STEP 1852000 WRITING COORDINATES TO RESTART FILE AT STEP 1852000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1852000 FINISHED WRITING RESTART VELOCITIES SMD 1852100 -16.999 -3.80158 -13.2119 0 -0 23.9362 PRESSURE: 1852100 -11405.9 150.525 -260.639 150.525 -11563.5 -194.675 -254.929 -203.739 -13555 GPRESSURE: 1852100 620.233 158.334 -118.493 179.345 579.364 -211.314 -192.872 -134.589 -1518.21 PRESSAVG: 1852100 731.974 52.0659 -36.112 52.0659 479.028 49.7031 -30.1475 43.4304 -1250.65 GPRESSAVG: 1852100 733.331 39.9847 -26.2647 49.4743 482.19 53.5798 -32.7292 49.4532 -1263.1 ENERGY: 1852100 6247.4918 12331.7525 4979.9912 234.0053 -113516.1363 1257.0679 1.4831 0.0000 35211.2528 -53253.0916 308.4991 -88464.3444 -53071.7346 308.6911 -12174.7918 -106.2047 457239.7376 -13.2168 -15.8602 SMD 1852200 -16.8745 -4.60122 -13.0797 0 0 -22.3486 PRESSURE: 1852200 -11142.5 106.932 -277.063 106.932 -11823.6 253.284 -267.244 241.453 -13301.5 GPRESSURE: 1852200 929.763 186.202 -242.868 90.5521 545.02 194.01 -332.997 3.86836 -1012.3 PRESSAVG: 1852200 772.881 102.089 -109.946 102.089 465.319 4.04865 -104.048 -5.48285 -1265.99 GPRESSAVG: 1852200 783.408 113.324 -117.928 96.9937 467.749 3.2516 -99.5344 6.44669 -1264.59 ENERGY: 1852200 6292.4619 12159.9831 4989.3085 242.4132 -113489.2721 1318.0837 1.6499 0.0000 35230.7379 -53254.6339 308.6698 -88485.3718 -53066.3193 307.8786 -12089.2082 154.1599 457129.8922 -9.2640 -4.4780 SMD 1852300 -16.8762 -4.47563 -12.9351 0 0 -72.9102 PRESSURE: 1852300 -11421.6 -106.19 37.3628 -106.19 -11602 -94.3806 39.7109 -110.49 -13221.6 GPRESSURE: 1852300 523.236 -73.0493 76.5465 28.3332 538.051 -58.3124 176.638 -14.2894 -1173.72 PRESSAVG: 1852300 654.843 -12.3013 4.87933 -12.3013 518.299 35.7222 9.72066 22.0909 -1125.89 GPRESSAVG: 1852300 640.618 -15.1934 0.503568 -3.48625 518.941 33.3746 0.526012 10.7428 -1120.34 ENERGY: 1852300 6422.8247 12350.1660 5021.8684 269.5370 -113258.6911 1202.0066 1.4117 0.0000 34773.6001 -53217.2766 304.6647 -87990.8767 -53032.7429 307.0809 -12081.7449 -37.4787 457271.1228 15.7508 13.0715 SMD 1852400 -17.1557 -3.6991 -12.9719 0 0 -60.4892 PRESSURE: 1852400 -11278.5 225.877 -69.0879 225.877 -11756.9 99.4351 -72.4637 75.9029 -13292.7 GPRESSURE: 1852400 942.064 235.276 -86.1192 222.8 636.154 302.947 47.8651 101.656 -1076.1 PRESSAVG: 1852400 675.099 22.7381 -109.623 22.7381 580.993 105.3 -106.761 85.9542 -1197.29 GPRESSAVG: 1852400 681.872 26.8995 -108.863 27.6416 576.659 103.223 -98.5409 85.3555 -1204.7 ENERGY: 1852400 6305.9213 12222.0233 5074.5234 243.8424 -113551.4258 1320.6709 2.7655 0.0000 35255.8875 -53125.7913 308.8902 -88381.6788 -52943.5384 308.5089 -12109.3792 167.3714 456123.3621 19.6005 17.9445 SMD 1852500 -17.5672 -3.96398 -13.0017 0 0 -50.4872 PRESSURE: 1852500 -11385.1 83.6208 153.18 83.6208 -11830.1 84.7805 150.565 71.1758 -13552.4 GPRESSURE: 1852500 498.262 -62.5738 50.5989 108.276 365.65 254.575 -99.476 274.839 -1300.18 PRESSAVG: 1852500 686.696 23.7629 -115.243 23.7629 560.652 98.7211 -120.418 79.3289 -1236.85 GPRESSAVG: 1852500 687.098 17.8472 -115.884 19.2516 568.753 107.692 -123.97 80.5133 -1236.04 ENERGY: 1852500 6302.6802 12301.0573 5050.9567 224.6255 -113476.0490 1366.3728 3.3473 0.0000 35114.0945 -53112.9146 307.6479 -88227.0092 -52928.6648 309.0835 -12255.8426 -145.4220 455639.6399 3.4982 6.6048 SMD 1852600 -17.6468 -4.78204 -12.9051 0 0 -84.3886 PRESSURE: 1852600 -11296.8 -140.605 262.776 -140.605 -11704.4 83.8717 268.129 71.484 -13008.6 GPRESSURE: 1852600 871.511 -102.858 124.391 22.7038 630.498 198.74 41.0122 141.952 -1243.23 PRESSAVG: 1852600 686.082 48.5541 -67.908 48.5541 536.836 119.873 -65.637 107.049 -1260.94 GPRESSAVG: 1852600 681.298 59.311 -73.5764 41.7605 533.138 116.112 -63.9023 113.55 -1251.9 ENERGY: 1852600 6341.2693 12261.8421 4995.4164 254.9490 -113371.4856 1304.2768 0.9687 0.0000 35072.4249 -53140.3384 307.2828 -88212.7633 -52959.4556 308.3041 -12003.2559 86.2587 455158.1643 -12.6748 -12.4887 SMD 1852700 -17.0226 -5.107 -13.3591 0 -0 72.9957 PRESSURE: 1852700 -11887.6 10.3081 -263.108 10.3081 -12318.9 35.4869 -265.909 45.8113 -13796.8 GPRESSURE: 1852700 463.429 106.326 -154.06 -42.4364 299.44 144.101 -197.928 119.476 -1667.15 PRESSAVG: 1852700 638.95 111.903 -97.1042 111.903 577.189 112.85 -95.5527 112.668 -1234.6 GPRESSAVG: 1852700 640.514 106.436 -87.2331 110.292 583.739 110.504 -97.6442 97.0603 -1242.8 ENERGY: 1852700 6425.6566 12131.3328 5027.4628 263.6303 -113081.5240 1024.2690 0.4923 0.0000 35076.4154 -53132.2649 307.3177 -88208.6803 -52948.9669 308.1866 -12667.7375 -301.4282 455092.0442 -6.1551 -6.1830 SMD 1852800 -16.9671 -4.72676 -12.9917 0 0 -54.9857 PRESSURE: 1852800 -11576.3 -170.385 -272.088 -170.385 -11907.2 -15.0175 -274.385 -12.7208 -13678 GPRESSURE: 1852800 450.676 -225.376 -204.531 -0.874495 459.68 73.7549 -78.1933 9.38639 -1644.49 PRESSAVG: 1852800 614.712 87.0368 -36.0279 87.0368 650.794 115.455 -37.7581 121.941 -1206.28 GPRESSAVG: 1852800 622.725 90.0443 -33.388 92.0955 645.574 107.189 -35.0852 132.446 -1210.52 ENERGY: 1852800 6438.6925 12187.4550 5051.9911 228.6444 -113510.9740 1327.5239 0.6019 0.0000 35191.4720 -53084.5932 308.3258 -88276.0652 -52893.6282 308.6344 -12387.1994 -244.7123 455413.3381 19.7422 19.2602 SMD 1852900 -17.4927 -4.23008 -12.9445 0 0 -71.7239 PRESSURE: 1852900 -11276.8 -75.3983 186.742 -75.3983 -11616.9 339.575 190.687 335.65 -13014.8 GPRESSURE: 1852900 787.082 -10.0191 391.419 21.0165 443.613 103.541 261.158 81.9832 -828.138 PRESSAVG: 1852900 573.853 52.0374 19.3747 52.0374 575.204 152.791 21.0168 154.071 -1165.8 GPRESSAVG: 1852900 567.558 51.081 17.9969 55.487 572.45 161.386 21.7368 152.381 -1159.64 ENERGY: 1852900 6225.3643 12121.0872 5070.0645 250.0970 -113716.9219 1595.3171 1.4024 0.0000 35302.5339 -53151.0555 309.2988 -88453.5894 -52969.2186 308.9052 -11969.4651 134.1856 454477.0952 -5.5795 -6.5437 SMD 1853000 -17.651 -4.01412 -13.4462 0 -0 102.213 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1853000 -11441.3 -55.8814 156.392 -55.8814 -10793.8 169.574 155.593 162.188 -13145.4 GPRESSURE: 1853000 1107.95 -213.218 244.073 -129.147 1544.27 165.836 124.707 240.92 -696.757 PRESSAVG: 1853000 616.055 -29.8125 -39.2077 -29.8125 717.578 94.9057 -37.2394 86.081 -1254.25 GPRESSAVG: 1853000 620.643 -36.8253 -44.5824 -34.4951 716.351 97.7633 -46.2125 94.1188 -1254.43 TIMING: 1853000 CPU: 13614, 0.0229479/step Wall: 13614, 0.0229479/step, 34.46 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1853000 6342.2724 12215.2029 5070.9647 262.1143 -113853.6682 1675.9518 1.1255 0.0000 35143.6159 -53142.4208 307.9065 -88286.0367 -52966.1000 308.5721 -11793.5031 651.8189 453512.1583 26.4625 27.5224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1853000 WRITING COORDINATES TO DCD FILE AT STEP 1853000 WRITING COORDINATES TO RESTART FILE AT STEP 1853000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1853000 FINISHED WRITING RESTART VELOCITIES SMD 1853100 -17.1592 -4.45195 -13.6697 0 -0 179.5 PRESSURE: 1853100 -11894 -125.169 -1.51556 -125.169 -11748.5 -175.088 -0.41197 -186.17 -13599.7 GPRESSURE: 1853100 181.564 -37.7266 5.64645 -23.5401 247.63 40.2133 88.1787 -64.0994 -1504.21 PRESSAVG: 1853100 575.584 66.3833 16.4368 66.3833 689.571 75.4188 16.154 63.1929 -1273.43 GPRESSAVG: 1853100 575.096 69.1377 23.6473 70.0861 685.981 72.4503 20.2127 51.8822 -1269.46 ENERGY: 1853100 6480.4646 12279.9684 5022.3187 259.2338 -113300.1184 936.7477 0.9817 0.0000 35172.0069 -53148.3966 308.1552 -88320.4035 -52964.4366 309.0599 -12414.0570 -358.3373 455310.5644 -2.7580 -2.7944 SMD 1853200 -16.8593 -3.94413 -13.6087 0 -0 157.969 PRESSURE: 1853200 -11577.5 -157.932 -18.5062 -157.932 -11282.5 -44.3137 -19.8894 -56.7212 -13197.5 GPRESSURE: 1853200 388.717 -76.4777 -21.925 -36.569 768.261 -7.68352 171.377 6.12842 -1324.63 PRESSAVG: 1853200 570.419 8.71927 175.553 8.71927 678.213 46.8317 173.325 36.2948 -1165.72 GPRESSAVG: 1853200 573.968 14.3696 170.54 7.29585 676.412 47.0293 186.477 40.5242 -1175.15 ENERGY: 1853200 6363.3852 12045.0741 5019.6683 230.7563 -113165.0206 1035.5134 0.8861 0.0000 35345.4226 -53124.3146 309.6746 -88469.7372 -52948.1831 308.7961 -12019.1652 -55.8850 455443.0630 27.6373 25.0776 SMD 1853300 -17.0507 -3.98169 -12.77 0 0 -133.734 PRESSURE: 1853300 -11897.8 -148.182 62.9003 -148.182 -11565.9 -104.515 67.3396 -115.022 -13717.1 GPRESSURE: 1853300 684.615 -153.421 280.695 -49.1607 587.876 57.8187 -24.1325 31.4469 -1437.89 PRESSAVG: 1853300 638.196 -56.2355 -36.1945 -56.2355 607.962 66.038 -35.6215 54.8991 -1225.01 GPRESSAVG: 1853300 642.935 -55.811 -37.1488 -58.8877 617.115 68.9859 -53.8701 50.8262 -1218.55 ENERGY: 1853300 6378.6435 12169.3992 5034.5626 257.5045 -113581.8993 1286.5910 0.4101 0.0000 35312.2242 -53142.5641 309.3837 -88454.7884 -52956.6469 308.9179 -12393.5918 -55.1320 454803.2447 7.0487 13.8334 SMD 1853400 -17.5114 -4.34796 -12.7822 0 0 -129.839 PRESSURE: 1853400 -11379.4 -261.317 -94.6087 -261.317 -10921.7 12.4346 -90.0637 -2.85033 -12962.5 GPRESSURE: 1853400 1111.07 -294.539 91.5825 -12.9223 885.249 76.4258 -19.769 92.9413 -963.8 PRESSAVG: 1853400 602.212 -39.71 177.873 -39.71 576.622 12.5201 182.242 -2.90236 -1233.65 GPRESSAVG: 1853400 597.338 -40.5855 184.654 -33.9356 574.397 3.06023 189.94 4.28194 -1230.55 ENERGY: 1853400 6299.2682 12202.0874 5047.7312 226.1269 -113304.6703 1301.0815 0.8801 0.0000 35064.9409 -53162.5542 307.2172 -88227.4950 -52977.4713 308.6716 -11754.5627 344.1744 455512.9241 -18.2715 -19.6059 SMD 1853500 -17.5307 -4.3683 -12.4526 0 0 -244.69 PRESSURE: 1853500 -12219.3 36.3346 309.867 36.3346 -11241.3 84.5441 316.31 69.6199 -13595.5 GPRESSURE: 1853500 416.718 178.86 133.208 47.922 870.835 181.425 164.007 -34.2744 -1452.64 PRESSAVG: 1853500 625.384 -7.99324 34.8001 -7.99324 605.795 -35.6859 41.0025 -49.9209 -1248.69 GPRESSAVG: 1853500 619.927 -5.73748 20.2869 -14.8124 599.469 -35.1255 40.1817 -51.0389 -1252.16 ENERGY: 1853500 6401.8628 12376.3143 5057.4509 263.5719 -113394.0754 1217.6062 1.2994 0.0000 34930.0771 -53145.8928 306.0356 -88075.9699 -52963.6189 308.7926 -12352.0353 -55.0291 455333.4291 -5.8376 -10.9214 SMD 1853600 -16.888 -4.32771 -12.7009 0 0 -158.788 PRESSURE: 1853600 -11808.3 164.749 208.806 164.749 -11444.9 66.9717 220.706 63.51 -13684 GPRESSURE: 1853600 861.762 33.6489 161.841 -24.1361 810.141 -17.597 141.612 21.4099 -1507.28 PRESSAVG: 1853600 570.775 105.458 111.88 105.458 632.255 8.56503 121.466 0.0357384 -1248.89 GPRESSAVG: 1853600 570.017 98.746 115.68 101.522 644.406 14.7368 119.582 1.50843 -1246.47 ENERGY: 1853600 6418.1417 12211.8336 5019.7480 240.3762 -113749.1655 1421.9190 1.3581 0.0000 35293.8028 -53141.9861 309.2223 -88435.7889 -52957.9874 309.6557 -12312.3940 54.8732 455396.5375 -15.2872 -10.6808 SMD 1853700 -16.5872 -4.59976 -13.1667 0 -0 2.67484 PRESSURE: 1853700 -11368.3 229.287 162.016 229.287 -11413.1 31.8835 175.247 35.2666 -13433.4 GPRESSURE: 1853700 907.158 229.725 12.9821 86.9186 882.911 92.2335 227.919 48.3608 -1156.73 PRESSAVG: 1853700 604.494 100.376 64.4497 100.376 691.921 27.0336 80.6033 26.5922 -1260.2 GPRESSAVG: 1853700 600.366 106.561 65.4017 105.75 689.608 33.0376 79.6768 16.9782 -1259.93 ENERGY: 1853700 6392.2505 12252.9682 5033.4139 242.7382 -113631.3117 1292.3841 1.1467 0.0000 35344.6328 -53071.7773 309.6677 -88416.4101 -52876.3680 309.5368 -12071.5786 211.1120 455014.2668 12.0705 10.0164 SMD 1853800 -17.1397 -4.38723 -12.9364 0 0 -77.6737 PRESSURE: 1853800 -11589.8 -206.004 81.9465 -206.004 -11713.4 -46.7824 88.2488 -44.047 -13532.1 GPRESSURE: 1853800 505.703 64.7591 -71.2999 -174.583 439.966 151.952 -95.9632 42.9713 -1296.03 PRESSAVG: 1853800 563.986 21.6333 -29.3572 21.6333 819.21 57.4793 -21.408 60.9859 -1323.73 GPRESSAVG: 1853800 555.877 27.3548 -21.6397 18.6763 809.797 52.8771 -18.6565 60.9502 -1322.11 ENERGY: 1853800 6423.3776 12265.5301 5110.4498 246.6956 -113397.6189 1038.4693 0.5162 0.0000 35325.8293 -52986.7511 309.5029 -88312.5804 -52805.7938 309.0888 -12278.4278 -116.7864 455352.1920 19.8209 14.5208 SMD 1853900 -17.3801 -4.32897 -12.8903 0 0 -94.0427 PRESSURE: 1853900 -11131.1 -133.414 -343.896 -133.414 -11399.7 357.187 -341.136 366.573 -13352.1 GPRESSURE: 1853900 1206.69 160.27 -273.863 191.987 972.169 13.8537 -97.6345 276.324 -1041.37 PRESSAVG: 1853900 589.577 67.1234 -23.8071 67.1234 486.179 64.1827 -19.8951 68.1197 -1110.37 GPRESSAVG: 1853900 603.36 71.6348 -28.3951 81.9498 499.359 59.9641 -27.0077 67.34 -1116.04 ENERGY: 1853900 6362.6302 12235.8891 4981.3148 252.4455 -113709.0689 1383.5357 0.5410 0.0000 35404.3592 -53088.3534 310.1910 -88492.7127 -52899.5514 309.3492 -11960.9709 379.1631 454505.5416 -11.5390 -4.4400 SMD 1854000 -17.0642 -4.76267 -13.1436 0 0 -6.37812 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1854000 -11618.6 -31.8241 -359.525 -31.8241 -11542.8 184.574 -360.058 198.175 -12872.1 GPRESSURE: 1854000 809.238 140.31 -319.93 -48.5725 818.209 180.179 -102.214 21.8537 -829.997 PRESSAVG: 1854000 703.866 82.5506 -80.1039 82.5506 588.13 3.59468 -78.5033 20.2234 -1290.83 GPRESSAVG: 1854000 702.574 66.7115 -84.337 72.9663 586.777 9.5501 -80.8926 27.4387 -1290.23 TIMING: 1854000 CPU: 13637, 0.0230417/step Wall: 13637, 0.0230417/step, 34.5946 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1854000 6371.3293 12309.5826 5060.9039 222.3392 -113848.4946 1444.0891 1.1320 0.0000 35375.2294 -53063.8891 309.9358 -88439.1185 -52878.3975 310.0400 -12011.1715 265.8164 454143.3357 0.3890 -0.2934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1854000 WRITING COORDINATES TO DCD FILE AT STEP 1854000 WRITING COORDINATES TO RESTART FILE AT STEP 1854000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1854000 FINISHED WRITING RESTART VELOCITIES SMD 1854100 -17.5134 -4.80002 -13.4655 0 -0 105.079 PRESSURE: 1854100 -11529.7 121.977 -248.41 121.977 -12593.3 300.996 -251.397 323.29 -12929.9 GPRESSURE: 1854100 979.875 35.0814 -207.807 150.437 240.461 234.854 -172.789 75.9423 -1124.46 PRESSAVG: 1854100 625.392 48.2102 -102.862 48.2102 518.649 0.801041 -103.049 19.492 -1160.04 GPRESSAVG: 1854100 624.565 48.743 -104.272 44.4854 515.463 2.62556 -88.558 19.5602 -1156.09 ENERGY: 1854100 6461.3891 12246.4216 5065.1361 260.9940 -113387.7562 1208.6301 2.1375 0.0000 35088.2920 -53054.7558 307.4218 -88143.0477 -52881.0715 309.1515 -12350.9594 31.9580 455298.3093 -5.3342 -5.3546 SMD 1854200 -17.488 -4.62731 -12.8694 0 0 -102.329 PRESSURE: 1854200 -11972.4 -63.8334 -17.7024 -63.8334 -12766.1 100.855 -22.7369 114.839 -13440.5 GPRESSURE: 1854200 370.614 -8.01541 -151.952 -125.527 158.821 243.615 -73.2564 28.5964 -1709.56 PRESSAVG: 1854200 677.507 76.7036 -89.6804 76.7036 518.262 108.05 -93.2216 124.822 -1174.23 GPRESSAVG: 1854200 678.231 73.9925 -92.7061 72.6973 515.892 106.785 -107.603 114.842 -1168.45 ENERGY: 1854200 6413.5060 12308.3204 5077.1252 239.2442 -113688.5566 1320.9574 1.0428 0.0000 35205.5305 -53122.8302 308.4490 -88328.3607 -52937.7326 309.5949 -12726.3485 -393.3733 455299.2517 7.1803 8.5584 SMD 1854300 -16.9832 -3.98921 -12.7826 0 0 -132.838 PRESSURE: 1854300 -11241.2 -7.79141 -236.814 -7.79141 -11608.3 42.2844 -239.569 41.7005 -12970.3 GPRESSURE: 1854300 871.595 153.325 -195.248 -53.0954 809.727 123.882 -24.1326 94.8637 -883.583 PRESSAVG: 1854300 602.774 42.0081 2.87822 42.0081 480.287 -73.4224 -0.655205 -64.2523 -1125.24 GPRESSAVG: 1854300 598.933 36.3764 13.3329 47.8494 481.657 -67.8117 15.1584 -65.7247 -1131.57 ENERGY: 1854300 6307.1269 12279.3866 5006.5074 238.5685 -113271.9531 1221.8303 1.3094 0.0000 35078.8689 -53138.3550 307.3392 -88217.2240 -52954.5898 308.5229 -11939.9290 265.9131 456279.3460 -14.0595 -16.9949 SMD 1854400 -16.4175 -3.77925 -12.9297 0 0 -82.0999 PRESSURE: 1854400 -11648.9 23.9671 -453.431 23.9671 -11887.4 -541.124 -453.834 -538.175 -13478 GPRESSURE: 1854400 725.011 95.7718 -277.397 -71.3284 564.379 -329.469 -280.958 -296.506 -1189.81 PRESSAVG: 1854400 592.778 51.4765 22.5467 51.4765 545.592 -150.32 21.1297 -149.156 -1129.55 GPRESSAVG: 1854400 598.514 61.1459 26.2892 50.206 540.05 -144.796 13.4151 -132.208 -1126.27 ENERGY: 1854400 6395.1653 12167.8849 5056.4531 254.0187 -113589.3779 1353.6492 3.2180 0.0000 35194.1891 -53164.7995 308.3496 -88358.9887 -52987.9060 308.1087 -12338.0948 33.1920 455313.7694 2.9412 4.0980 SMD 1854500 -16.0709 -3.47209 -12.8007 0 0 -127.259 PRESSURE: 1854500 -11502.5 475.116 8.28475 475.116 -11261.2 -188.705 11.9202 -181.316 -13171.6 GPRESSURE: 1854500 710.446 334.623 112.04 229.634 1025.8 -77.5786 55.7255 93.2958 -1280.43 PRESSAVG: 1854500 577.457 40.6809 -84.2249 40.6809 567.797 -70.2452 -83.4678 -67.8672 -1165.43 GPRESSAVG: 1854500 580.128 37.1736 -79.3775 49.2304 575.589 -79.727 -81.6599 -68.7003 -1172.92 ENERGY: 1854500 6422.1078 12341.4902 5040.3866 237.1866 -113756.5661 1529.3999 1.9898 0.0000 35084.7007 -53099.3046 307.3903 -88184.0053 -52911.0668 309.1914 -11978.4198 151.9396 455012.3630 -6.7265 -5.7357 SMD 1854600 -16.1417 -3.65122 -12.6499 0 0 -179.981 PRESSURE: 1854600 -11165.2 154.575 -249.864 154.575 -10877.8 -67.4061 -249.182 -72.8523 -13225.9 GPRESSURE: 1854600 941.522 129.558 -71.6029 171.97 1333.19 -9.45329 -84.6772 58.4081 -1078.61 PRESSAVG: 1854600 718.957 58.2515 -1.36106 58.2515 681.192 -19.2903 0.992814 -17.6549 -1312.75 GPRESSAVG: 1854600 711.508 54.8369 -5.09858 53.6493 681.793 -27.9801 -0.572005 -22.6715 -1312.94 ENERGY: 1854600 6279.0386 12256.8175 5046.6745 249.1702 -113484.1047 1272.1314 1.8794 0.0000 35268.4572 -53109.9360 309.0003 -88378.3931 -52921.8240 308.8319 -11756.2983 398.7001 455636.9768 29.1341 26.7880 SMD 1854700 -16.8297 -4.38741 -12.7656 0 0 -140.142 PRESSURE: 1854700 -11870.8 436.393 25.4108 436.393 -11362.4 -203.28 27.193 -208.267 -13177 GPRESSURE: 1854700 732.73 531.344 38.8863 254.415 873.672 45.4335 165.262 294.182 -978.754 PRESSAVG: 1854700 596.107 31.8945 -39.2581 31.8945 598.236 -73.5307 -39.8276 -79.2639 -1200.06 GPRESSAVG: 1854700 600.881 40.2991 -35.7553 28.6563 602.205 -61.8948 -46.0966 -71.2313 -1194.23 ENERGY: 1854700 6359.2830 12292.1686 5037.6215 259.7676 -113658.5799 1438.8741 1.4813 0.0000 35162.9184 -53106.4653 308.0756 -88269.3837 -52921.6161 309.2594 -12136.7175 209.2157 454922.3441 -1.9064 2.9520 SMD 1854800 -17.2726 -4.32925 -12.7593 0 0 -142.68 PRESSURE: 1854800 -11330.1 292.242 89.5487 292.242 -11092.9 -132.433 94.9788 -132.17 -13063.5 GPRESSURE: 1854800 997.626 252.799 55.6002 179.185 1218.12 81.1235 169.667 193.646 -988.546 PRESSAVG: 1854800 567.206 70.7323 10.8424 70.7323 590.796 -141.068 12.7691 -144.453 -1124.67 GPRESSAVG: 1854800 566.126 71.5041 -3.06869 78.8678 590.01 -136.671 25.2128 -149.414 -1130.45 ENERGY: 1854800 6315.5799 12196.9902 5066.4366 245.7448 -113264.7580 1259.7646 1.0066 0.0000 35086.2246 -53093.0106 307.4037 -88179.2353 -52910.0946 308.0672 -11828.8188 409.0666 454971.2037 11.1093 8.5609 SMD 1854900 -17.2913 -3.74536 -12.8728 0 0 -103.589 PRESSURE: 1854900 -12353.8 137.943 -110.565 137.943 -11693.2 -232.82 -113.902 -220.833 -13674 GPRESSURE: 1854900 -66.1005 -143.806 -22.4597 75.4718 513.881 73.107 -233.926 -58.7733 -1681.75 PRESSAVG: 1854900 593.762 46.4298 -50.361 46.4298 621.262 60.2354 -48.5087 64.5112 -1249.04 GPRESSAVG: 1854900 592.512 49.2868 -50.1859 41.2633 617.466 53.6738 -53.4135 59.075 -1248.95 ENERGY: 1854900 6437.9723 12294.6966 5031.7316 237.3242 -113456.2877 1168.7871 1.2009 0.0000 35208.9244 -53075.6506 308.4787 -88284.5750 -52890.3015 308.4481 -12573.6581 -411.3232 455188.0231 -11.3395 -12.9894 SMD 1855000 -17.0644 -3.36352 -12.814 0 0 -124.353 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1855000 -11509 48.7377 -18.5309 48.7377 -11892.3 -250.142 -14.1551 -241.004 -13239 GPRESSURE: 1855000 536.976 -111.352 142.767 5.28171 419.131 153.996 36.2525 14.2427 -1030.24 PRESSAVG: 1855000 696.66 44.7832 103.802 44.7832 589.458 2.66099 103.92 13.183 -1241.67 GPRESSAVG: 1855000 699.214 46.1294 96.8214 35.3915 594.933 0.174214 98.2759 10.2929 -1237.19 TIMING: 1855000 CPU: 13660, 0.0230107/step Wall: 13660, 0.0230107/step, 34.5416 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1855000 6292.4872 12232.2306 5107.8406 230.2261 -113411.9824 1278.8880 1.0590 0.0000 35268.7042 -53000.5467 309.0025 -88269.2509 -52817.4784 309.9509 -12213.4639 -24.7100 455431.7355 14.8151 18.9860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1855000 WRITING COORDINATES TO DCD FILE AT STEP 1855000 WRITING COORDINATES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART VELOCITIES SMD 1855100 -16.6065 -3.73311 -13.3923 0 -0 76.1989 PRESSURE: 1855100 -11457.6 31.1417 368.355 31.1417 -11890.3 442.005 368.178 451.82 -12605 GPRESSURE: 1855100 817.654 21.287 149.792 203.055 361.064 392.399 407.892 379.463 -647.361 PRESSAVG: 1855100 644.962 45.9332 115.921 45.9332 637.758 -16.7068 118.089 -7.99952 -1265.49 GPRESSAVG: 1855100 645.324 39.2495 127.6 54.1523 635.67 -22.8629 130.416 -2.20164 -1263.02 ENERGY: 1855100 6361.7935 12226.3626 5012.8329 247.5788 -113332.5288 1278.8528 1.6420 0.0000 35179.6460 -53023.8202 308.2222 -88203.4662 -52841.5273 309.6413 -11984.3266 177.1190 456184.5619 5.7418 5.9897 SMD 1855200 -16.9123 -3.9668 -13.0413 0 0 -46.1148 PRESSURE: 1855200 -11891 -207.049 27.7914 -207.049 -11599.9 192.279 28.3554 200.352 -13147.8 GPRESSURE: 1855200 635.736 -14.6796 -72.8738 14.6579 754.988 136.19 44.5647 14.4244 -951.071 PRESSAVG: 1855200 488.157 42.877 93.6055 42.877 647.715 2.48878 98.2313 14.1779 -1099.16 GPRESSAVG: 1855200 488.55 40.3216 102.982 44.1337 647.244 -3.98764 86.0121 17.8155 -1110.65 ENERGY: 1855200 6358.5042 12231.4124 5030.7577 257.6307 -113709.9783 1562.7034 0.8988 0.0000 35375.7911 -52892.2799 309.9407 -88268.0710 -52707.7307 309.6092 -12212.8733 146.5508 455100.7066 12.2377 8.3825 LDB: ============= START OF LOAD BALANCING ============== 13672.3 LDB: ============== END OF LOAD BALANCING =============== 13672.3 SMD 1855300 -17.3328 -4.5264 -12.7857 0 0 -135.248 PRESSURE: 1855300 -12317.9 -192.449 211.312 -192.449 -11584.4 -4.371 209.416 -2.36184 -13117.3 GPRESSURE: 1855300 288.741 -168.805 -37.9674 65.3494 481.682 104.075 -96.7311 149.989 -969.304 PRESSAVG: 1855300 518.895 -43.8358 9.72672 -43.8358 634.313 -27.874 7.54986 -23.589 -1183.91 GPRESSAVG: 1855300 521.89 -36.3863 3.37034 -42.1745 626.723 -23.7733 12.7952 -25.5209 -1171.23 ENERGY: 1855300 6364.5737 12195.1173 5095.8816 248.4346 -113084.3480 1086.3588 1.3367 0.0000 35227.4898 -52865.1557 308.6414 -88092.6455 -52681.0658 310.5105 -12339.8735 -66.2936 454976.3414 -10.2323 -7.5399 LDB: ============= START OF LOAD BALANCING ============== 13674.6 LDB: TIME 13674.6 LOAD: AVG 1.5015 MAX 1.53932 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21898 LDB: TIME 13674.6 LOAD: AVG 1.5015 MAX 1.53932 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21898 LDB: ============== END OF LOAD BALANCING =============== 13674.6 SMD 1855400 -17.2518 -4.7078 -12.9907 0 0 -64.3704 PRESSURE: 1855400 -11346.5 -402.661 327.794 -402.661 -11581.9 -247.295 329.762 -246.766 -12706.5 GPRESSURE: 1855400 879.023 -242.318 382.717 -365.909 655.923 3.87373 83.7495 -43.8254 -813.489 PRESSAVG: 1855400 542.113 -43.1048 68.5275 -43.1048 563.366 -32.3448 70.5621 -33.3048 -1188.6 GPRESSAVG: 1855400 531.948 -51.3564 64.5767 -41.4705 569.904 -12.7515 64.9333 -42.3057 -1196.73 ENERGY: 1855400 6322.6710 12350.1403 5076.7581 253.0536 -113226.3233 1132.0717 1.1415 0.0000 35221.1407 -52869.3465 308.5857 -88090.4872 -52678.7837 310.2461 -11878.3026 240.4857 454437.3338 -27.7061 -31.6272 SMD 1855500 -16.8543 -4.29778 -13.28 0 -0 35.7693 PRESSURE: 1855500 -11959.2 -170.297 -308.382 -170.297 -11639.9 -65.344 -313.71 -63.4859 -13690.6 GPRESSURE: 1855500 367.685 -68.6833 -65.7894 -74.5129 597.768 47.5266 -202.708 106.347 -1288.59 PRESSAVG: 1855500 552.558 -75.6892 -67.0546 -75.6892 665.478 -18.4622 -68.9751 -16.8728 -1250.42 GPRESSAVG: 1855500 551.385 -76.0896 -55.7426 -77.972 664.668 -23.3636 -69.527 -9.23577 -1242.33 ENERGY: 1855500 6391.6316 12228.9256 5128.8291 249.0567 -113495.6531 1280.5305 1.2428 0.0000 35292.6369 -52922.7999 309.2121 -88215.4367 -52737.3210 309.7040 -12429.8945 -107.7111 454958.5228 -10.7961 -8.7590 SMD 1855600 -16.6537 -3.59497 -13.8416 0 -0 230.523 PRESSURE: 1855600 -11440.5 -140.835 -53.2771 -140.835 -11491.9 -269.094 -60.0574 -263.128 -13670.5 GPRESSURE: 1855600 689.804 46.9615 92.2416 -98.1493 756.315 110.247 -10.1773 -24.5566 -1705.47 PRESSAVG: 1855600 709.403 -100.973 54.0728 -100.973 664.03 -73.3849 47.1463 -73.4738 -1285.81 GPRESSAVG: 1855600 716.115 -88.9968 47.3208 -98.1629 659.224 -76.5031 54.6171 -71.0743 -1292.66 ENERGY: 1855600 6420.3474 12225.0574 5055.7480 236.9838 -113463.3969 1198.7184 0.9011 0.0000 35361.3444 -52964.2962 309.8141 -88325.6406 -52772.7932 310.1913 -12200.9647 -86.4489 455739.5174 29.2064 27.5603 SMD 1855700 -16.3913 -3.35175 -13.5235 0 -0 119.661 PRESSURE: 1855700 -11120.6 -241.296 -332.72 -241.296 -11119.5 -257.307 -343.037 -242.605 -13134.8 GPRESSURE: 1855700 523.524 -87.426 -168.176 65.8093 912.909 -44.4959 -73.7827 116.169 -1233.13 PRESSAVG: 1855700 547.612 -38.4982 -28.9378 -38.4982 704.216 -27.5327 -38.0979 -17.574 -1196.76 GPRESSAVG: 1855700 546.632 -43.0439 -42.8544 -26.6617 712.338 -37.0458 -39.3515 -21.593 -1203.55 ENERGY: 1855700 6272.8065 12252.4878 5075.6327 248.0303 -113379.7863 1240.3811 1.0803 0.0000 35285.8591 -53003.5084 309.1528 -88289.3675 -52816.7885 309.1334 -11791.6519 67.7692 455378.1640 18.3571 18.4717 SMD 1855800 -16.9411 -3.61264 -13.322 0 -0 49.3152 PRESSURE: 1855800 -11368.7 -22.0982 -822.276 -22.0982 -11916.5 -94.5333 -823.916 -87.4589 -13318.1 GPRESSURE: 1855800 810.671 153.894 -411.339 -56.7015 544.164 -134.138 -353.339 -21.8091 -1583.19 PRESSAVG: 1855800 490.516 57.6413 -92.6201 57.6413 600.739 -87.9859 -98.6911 -79.3278 -1141.54 GPRESSAVG: 1855800 492.051 68.2386 -91.1671 38.0259 604.805 -81.0504 -94.5881 -81.6402 -1137.41 ENERGY: 1855800 6404.5052 12269.6874 5015.1326 242.0597 -113285.3307 1307.2653 0.7243 0.0000 35132.6665 -52913.2898 307.8106 -88045.9563 -52730.8832 309.2659 -12201.1018 -76.1167 455154.6802 -16.7621 -13.5172 SMD 1855900 -17.1215 -3.93462 -12.675 0 0 -175.769 PRESSURE: 1855900 -11662.9 -65.912 -391.836 -65.912 -11909.6 -63.6083 -386.845 -57.1218 -12594.3 GPRESSURE: 1855900 541.27 -77.1324 15.1521 -178.572 493.265 -241.745 47.3064 -4.43818 -811.162 PRESSAVG: 1855900 504.162 85.8111 21.1793 85.8111 590.944 -1.54837 24.7032 4.93662 -1116.89 GPRESSAVG: 1855900 514.287 70.3614 25.8107 84.0026 584.29 -2.85189 23.7101 -0.311322 -1115.38 ENERGY: 1855900 6456.9449 12274.6570 5051.2143 229.7749 -113157.2082 1137.7831 1.0325 0.0000 35092.3301 -52913.4715 307.4572 -88005.8016 -52735.1283 310.1633 -12055.5948 74.4578 455849.3269 -7.2595 -5.6004 SMD 1856000 -16.6884 -4.05385 -13.0318 0 0 -52.1769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1856000 -12151.1 95.3565 -246.488 95.3565 -12365.5 249.009 -259.842 258.072 -13118.8 GPRESSURE: 1856000 106.695 154.891 -105.641 206.587 125.053 272.043 -26.3895 343.289 -1254.37 PRESSAVG: 1856000 479.196 100.772 -50.5529 100.772 627.308 71.6584 -55.1719 80.64 -1040.69 GPRESSAVG: 1856000 482.011 101.541 -48.5481 97.12 618.863 70.7631 -54.1074 80.2667 -1044.31 TIMING: 1856000 CPU: 13683, 0.0229978/step Wall: 13683, 0.0229978/step, 34.5159 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1856000 6440.3138 12194.4621 5059.0530 245.4221 -113259.5794 1113.4624 1.9107 0.0000 35225.8714 -52979.0839 308.6272 -88204.9553 -52797.4367 309.5498 -12545.1191 -340.8749 455457.1768 21.9368 18.8536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1856000 WRITING COORDINATES TO DCD FILE AT STEP 1856000 WRITING COORDINATES TO RESTART FILE AT STEP 1856000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1856000 FINISHED WRITING RESTART VELOCITIES SMD 1856100 -16.4726 -3.95201 -12.7907 0 0 -136.288 PRESSURE: 1856100 -11666.1 -23.8703 -61.6517 -23.8703 -11995.4 275.091 -72.8126 286.206 -13171.4 GPRESSURE: 1856100 732.132 80.1407 97.1682 153.128 693.755 297.129 104.424 442.052 -836.746 PRESSAVG: 1856100 507.846 114.886 67.2727 114.886 486.607 168.469 54.6225 177.645 -1002.61 GPRESSAVG: 1856100 496.767 127.435 73.106 129.002 491.623 177.209 47.7094 188.697 -1003.23 ENERGY: 1856100 6505.7451 12177.4238 5057.8397 250.7405 -113566.5876 1369.4534 2.4711 0.0000 35146.1564 -53056.7575 307.9288 -88202.9139 -52875.3718 309.4881 -12277.6528 196.3806 455060.7915 -2.7186 -4.9465 SMD 1856200 -16.5353 -4.0084 -12.4938 0 0 -239.783 PRESSURE: 1856200 -12231.5 0.796153 32.9236 0.796153 -11401 186.657 22.4287 189.461 -13110.4 GPRESSURE: 1856200 392.376 -113.458 189.85 58.1355 701.736 92.6439 139.597 39.914 -957.973 PRESSAVG: 1856200 530.188 36.1925 97.7855 36.1925 573.782 188.389 89.0767 196.509 -1053.08 GPRESSAVG: 1856200 528.739 21.0862 86.7885 28.9221 575.518 184.137 96.6595 200.802 -1053.46 ENERGY: 1856200 6498.5137 12325.6959 5011.3460 235.8419 -113215.0085 1004.2187 1.9405 0.0000 35090.4919 -53046.9601 307.4411 -88137.4519 -52863.2974 308.7735 -12247.6186 45.3797 454782.7131 16.9645 16.9314 SMD 1856300 -16.5337 -3.84256 -12.593 0 0 -205.652 PRESSURE: 1856300 -12365.1 -130.534 276.9 -130.534 -12182.4 25.728 268.796 21.4635 -13243.4 GPRESSURE: 1856300 37.3994 -75.5882 315.777 -215.824 -60.6101 -45.2837 305.578 57.5382 -1277.47 PRESSAVG: 1856300 469.043 9.62193 34.11 9.62193 553.897 181.682 24.0554 183.091 -1008.06 GPRESSAVG: 1856300 469.053 10.3114 42.0165 9.52785 551.58 185.349 27.3962 165.83 -1003.83 ENERGY: 1856300 6424.4966 12214.9186 4999.6737 233.1951 -113259.6940 1062.3397 2.6744 0.0000 35323.3669 -52999.0291 309.4814 -88322.3960 -52816.1877 309.9175 -12596.9623 -433.5612 454644.0925 4.9602 5.6015 SMD 1856400 -16.7896 -4.10086 -12.913 0 0 -94.8442 PRESSURE: 1856400 -11330.6 239.477 -285.68 239.477 -11212.2 338.322 -290.278 335.229 -12537.7 GPRESSURE: 1856400 847.167 58.5547 -205.878 216.623 1048.69 330.693 -160.275 195.385 -620.302 PRESSAVG: 1856400 530.552 55.6954 7.27426 55.6954 480.297 118.435 4.49127 113.337 -974.375 GPRESSAVG: 1856400 533.324 59.6069 6.72237 54.6864 490.128 102.633 -5.46055 125.038 -981.62 ENERGY: 1856400 6371.7759 12229.2477 5021.9087 258.9222 -113356.6013 1243.3493 2.8460 0.0000 35322.3909 -52906.1605 309.4728 -88228.5515 -52716.6327 310.3095 -11693.5047 425.1843 454611.2722 12.1580 13.9437 SMD 1856500 -17.1578 -4.35171 -13.1389 0 0 -16.7121 PRESSURE: 1856500 -11199.6 152.598 275.541 152.598 -11894.5 -136.918 270.174 -133.729 -12841.7 GPRESSURE: 1856500 776.561 78.0714 268.75 -100.902 675.849 0.0522926 256.872 -49.3491 -844.641 PRESSAVG: 1856500 418.332 41.9696 169.681 41.9696 617.593 104.668 163.806 106.629 -1055.85 GPRESSAVG: 1856500 422.045 28.7804 168.297 50.1112 612.553 113.382 162.549 105.659 -1053.57 ENERGY: 1856500 6394.5771 12190.0944 5027.8155 234.5610 -113088.0191 1032.1322 2.1674 0.0000 35361.1906 -52845.4809 309.8128 -88206.6715 -52651.7887 309.6645 -11978.5956 202.5899 454831.3262 -6.6401 -6.3247 SMD 1856600 -17.4606 -4.53099 -13.1415 0 0 -16.142 PRESSURE: 1856600 -11819.2 105.914 156.831 105.914 -12021.1 633.082 147.683 645.114 -13621.1 GPRESSURE: 1856600 559.343 56.5329 249.412 112.825 380.852 364.775 166.953 385.798 -1364.05 PRESSAVG: 1856600 538.406 150.586 27.1291 150.586 540.857 131.154 19.8652 135.708 -1122.98 GPRESSAVG: 1856600 529.837 152.984 22.7576 149.174 541.359 134.86 29.3114 131.401 -1116.58 ENERGY: 1856600 6497.4489 12294.1455 4966.9438 237.5191 -112940.1733 954.2468 1.4719 0.0000 35119.7811 -52868.6162 307.6977 -87988.3974 -52692.2642 309.6358 -12487.1146 -141.2846 455359.2396 -14.5721 -15.1286 SMD 1856700 -17.267 -4.25559 -12.9178 0 0 -94.2014 PRESSURE: 1856700 -11890.6 11.7331 51.4487 11.7331 -11826.8 96.7812 42.4245 107.36 -13857.4 GPRESSURE: 1856700 285.447 -269.25 7.64858 -65.3343 455.429 -83.6349 -101.728 182.638 -1640.19 PRESSAVG: 1856700 504.532 93.2079 -9.2987 93.2079 538.172 132.854 -20.0332 145.258 -1043.5 GPRESSAVG: 1856700 500.862 93.2997 -8.72328 88.1217 533.533 121.158 -26.6589 152.4 -1037.69 ENERGY: 1856700 6380.9414 12205.7263 5020.1676 251.2461 -113121.2690 1087.3053 1.0229 0.0000 35234.7023 -52940.1573 308.7045 -88174.8596 -52749.4606 309.3397 -12524.9517 -299.7704 455557.8307 -0.2640 -1.0995 SMD 1856800 -16.9266 -3.75182 -13.1253 0 0 -22.48 PRESSURE: 1856800 -12452.8 -267.094 115.311 -267.094 -11335.4 93.9648 108.964 96.2753 -13133.2 GPRESSURE: 1856800 13.4185 -181.076 -204.125 31.8859 633.907 150.956 -192.394 89.3759 -1317.44 PRESSAVG: 1856800 520.684 -8.45108 75.6993 -8.45108 662.941 212.182 70.1476 218.72 -1201.29 GPRESSAVG: 1856800 531.799 0.26641 77.5087 -2.87527 659.264 223.095 77.8028 207.555 -1211.31 ENERGY: 1856800 6428.4719 12288.0721 4986.6324 239.2075 -113276.9471 1118.5161 0.5974 0.0000 35253.6106 -52961.8391 308.8702 -88215.4498 -52775.1011 309.6136 -12307.1477 -223.3704 455330.1090 -5.8878 -6.7505 SMD 1856900 -16.705 -3.32073 -13.3995 0 -0 72.4195 PRESSURE: 1856900 -12062.4 220.22 299.406 220.22 -12044.2 50.8914 293.578 44.5682 -13443.3 GPRESSURE: 1856900 406.476 1.74447 232.019 -70.4454 317.391 160.579 -106.655 43.4421 -1585.9 PRESSAVG: 1856900 438.602 35.8073 145.453 35.8073 667.116 162.111 139.715 159.258 -1147.66 GPRESSAVG: 1856900 440.515 40.3097 147.237 22.7829 670.309 163.352 132.06 168.436 -1147.53 ENERGY: 1856900 6393.6671 12247.6781 5001.4823 244.5829 -113106.2836 966.3290 0.6445 0.0000 35312.7768 -52939.1230 309.3886 -88251.8998 -52755.2597 309.8820 -12516.6206 -287.3452 455788.9419 -13.9793 -12.2356 SMD 1857000 -16.7336 -3.64091 -13.3482 0 -0 54.2534 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1857000 -12110.2 2.83332 -55.3969 2.83332 -11788.2 458.324 -61.3431 464.045 -13097.2 GPRESSURE: 1857000 589.509 101.793 72.0014 -1.93801 519.177 335.804 -165.016 351.057 -1058.74 PRESSAVG: 1857000 481.933 -33.2236 181.253 -33.2236 556.719 271.705 175.778 269.478 -1055.87 GPRESSAVG: 1857000 479.873 -21.2831 175.95 -31.4805 564.924 273.87 172.859 267.794 -1058.7 TIMING: 1857000 CPU: 13706, 0.0229979/step Wall: 13706, 0.0229979/step, 34.5096 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1857000 6440.2972 12425.9778 5021.8054 242.2922 -113588.6907 1248.4291 0.9797 0.0000 35299.5339 -52909.3755 309.2726 -88208.9095 -52730.7369 309.4913 -12331.8747 16.6475 454790.4236 -5.7394 -4.6332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1857000 WRITING COORDINATES TO DCD FILE AT STEP 1857000 WRITING COORDINATES TO RESTART FILE AT STEP 1857000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1857000 FINISHED WRITING RESTART VELOCITIES SMD 1857100 -17.3641 -4.44933 -13.3126 0 -0 41.5629 PRESSURE: 1857100 -11503.1 -60.6147 -194.411 -60.6147 -11708.1 502.857 -198.709 504.607 -12477.4 GPRESSURE: 1857100 907.366 -85.036 -318.944 -61.7334 572.455 362.235 -353.748 313.253 -823.587 PRESSAVG: 1857100 578.263 6.67803 126.635 6.67803 546.15 212.611 121.339 217.534 -1091.62 GPRESSAVG: 1857100 574.11 -12.1034 122.189 21.3276 535.387 204.797 131.976 211.624 -1090.78 ENERGY: 1857100 6373.6366 12249.1573 5021.7971 235.1443 -113432.4879 1168.5181 1.3728 0.0000 35317.2414 -53065.6203 309.4277 -88382.8617 -52877.5409 309.6865 -11896.2130 218.7447 454747.1830 10.9301 6.2398 SMD 1857200 -17.4305 -5.17488 -13.1076 0 0 -30.0245 PRESSURE: 1857200 -12012.2 -109.441 97.878 -109.441 -11284.2 398.587 95.8452 399.535 -12813.5 GPRESSURE: 1857200 557.921 -66.3146 -13.6485 -35.3179 955.276 219.999 -95.21 298.473 -932.619 PRESSAVG: 1857200 561.209 48.6286 127.659 48.6286 534.79 229.629 125.228 230.436 -1078.14 GPRESSAVG: 1857200 561.85 47.4651 134.95 40.5449 533.752 237.681 114.147 230.148 -1073.11 ENERGY: 1857200 6341.5388 12183.9423 4983.4716 225.9985 -113259.8596 1167.4134 2.6793 0.0000 35233.6567 -53121.1589 308.6954 -88354.8156 -52937.2675 308.5580 -12036.6248 193.5261 455107.5385 5.9545 7.4977 SMD 1857300 -17.2691 -5.02674 -12.9214 0 0 -95.0588 PRESSURE: 1857300 -11734.1 -166.512 545.665 -166.512 -11790 -52.7121 545.191 -60.5637 -12829.8 GPRESSURE: 1857300 690.754 55.2489 354.473 -146.896 221.318 -46.2599 348.132 47.1092 -1064.59 PRESSAVG: 1857300 523.52 2.15901 209.609 2.15901 618.433 108.989 209.637 108.39 -1232.2 GPRESSAVG: 1857300 526.238 6.42454 206.176 -0.267683 626.138 101.925 211.933 114.231 -1232.46 ENERGY: 1857300 6382.4972 12180.8707 4990.6751 244.2890 -113149.9156 1093.3234 2.1059 0.0000 35153.0714 -53103.0829 307.9893 -88256.1544 -52912.6437 308.7878 -12117.9688 -50.8406 455222.3368 -30.0833 -26.6952 SMD 1857400 -17.1643 -4.38459 -12.9827 0 0 -74.0822 PRESSURE: 1857400 -11745.4 94.0726 467.234 94.0726 -11121.2 45.7971 456.401 42.6412 -13243.7 GPRESSURE: 1857400 467.29 -22.1809 386.544 121.551 610.189 208.587 375.006 217.529 -1229.11 PRESSAVG: 1857400 605.816 51.4484 208.484 51.4484 657.326 112.688 201.378 107.069 -1257.71 GPRESSAVG: 1857400 602.871 49.4114 210.588 55.494 648.375 120.069 195.688 102.217 -1255.43 ENERGY: 1857400 6431.0921 12232.3898 4943.4947 248.3039 -113492.2572 1352.6047 2.5273 0.0000 35240.5656 -53041.2790 308.7559 -88281.8446 -52862.2810 308.8731 -12036.7646 -50.5426 455072.9133 1.8090 -1.3933 SMD 1857500 -16.9218 -4.09066 -13.009 0 0 -65.3146 PRESSURE: 1857500 -11645.3 263.725 435.657 263.725 -10868.4 338.151 431.679 318.527 -13013.1 GPRESSURE: 1857500 795.465 173.989 167.695 48.5584 1015.37 356.624 259.283 317.997 -958.753 PRESSAVG: 1857500 564.288 39.8477 255.718 39.8477 688.802 110.445 250.194 97.0276 -1262.03 GPRESSAVG: 1857500 572.947 34.6751 249.718 34.4246 693.254 108.514 259.303 93.6665 -1259.32 ENERGY: 1857500 6342.7577 12319.6301 4993.1447 262.4108 -113622.0613 1468.6961 3.1563 0.0000 35132.1669 -53100.0987 307.8062 -88232.2656 -52921.3838 309.0127 -11842.2718 284.0273 454954.0361 -2.9790 2.2938 SMD 1857600 -16.915 -3.97733 -13.0559 0 0 -49.3706 PRESSURE: 1857600 -11807 307.642 158.938 307.642 -11350.3 352.72 159.545 340.782 -12945 GPRESSURE: 1857600 398.624 136.329 31.7318 54.807 817.452 369.612 62.0627 411.283 -715.134 PRESSAVG: 1857600 482.377 15.4652 311.147 15.4652 612.356 121.394 308.262 105.583 -1093.88 GPRESSAVG: 1857600 480.175 9.5579 317.457 17.6898 614.158 119.944 303.578 109.61 -1091.42 ENERGY: 1857600 6321.6497 12162.2587 4987.3852 262.6834 -113363.8940 1275.4243 0.9863 0.0000 35181.5502 -53171.9562 308.2389 -88353.5063 -52989.5973 308.4194 -12034.1264 166.9809 456164.7963 0.2842 0.9705 SMD 1857700 -17.0154 -4.08745 -12.542 0 0 -228.231 PRESSURE: 1857700 -12441.4 -112.645 278.168 -112.645 -11961.5 -82.8498 281.74 -93.3946 -13724.1 GPRESSURE: 1857700 -51.6131 -90.5994 5.17439 -71.3652 489.448 169.222 174.522 181.182 -1503.18 PRESSAVG: 1857700 493.79 -103.346 175.417 -103.346 660.67 147.053 178.847 133.333 -1153.67 GPRESSAVG: 1857700 483.38 -81.8703 174.151 -89.2352 674.088 147.691 193.951 143.5 -1160.31 ENERGY: 1857700 6413.9441 12148.0629 5095.7994 240.0260 -113303.7070 1104.6518 1.8603 0.0000 35053.8058 -53245.5566 307.1196 -88299.3624 -53060.8635 308.5935 -12709.0005 -355.1155 455629.4614 0.2626 -0.9473 SMD 1857800 -17.2095 -4.50048 -12.7449 0 0 -158.098 PRESSURE: 1857800 -11750.7 239.519 610.775 239.519 -11626.3 131.953 616.158 119.847 -12971.4 GPRESSURE: 1857800 928.796 69.0053 537.863 141.269 949.412 109.625 374.421 255.081 -767.017 PRESSAVG: 1857800 482.71 -19.5643 205.89 -19.5643 611.743 105.116 210.419 95.8902 -1107.37 GPRESSAVG: 1857800 491.636 -24.7301 200.663 -33.981 599.46 106.537 200.635 80.4866 -1115.51 ENERGY: 1857800 6451.2503 12236.2472 5031.5439 250.1794 -113714.2226 1431.8481 3.4231 0.0000 35049.8632 -53259.8674 307.0851 -88309.7306 -53078.9059 308.9419 -12116.1757 370.3970 454440.6140 -4.3043 -8.1371 SMD 1857900 -16.9952 -4.67824 -12.6315 0 0 -197.833 PRESSURE: 1857900 -11694.7 -293.103 -101.499 -293.103 -11968.3 106.749 -109.169 78.1345 -13040.3 GPRESSURE: 1857900 539.092 -193.319 -7.9806 -237.459 293.523 -54.5265 65.5634 44.2512 -1073.08 PRESSAVG: 1857900 602.981 -22.7842 124.076 -22.7842 512.141 66.1854 122.418 45.3808 -1133.72 GPRESSAVG: 1857900 593.975 -22.891 136.548 -17.9921 504.918 66.3412 115.534 55.0145 -1130.93 ENERGY: 1857900 6383.8499 12135.5453 4992.4901 226.7942 -113286.7784 1133.5091 4.3609 0.0000 35136.8671 -53273.3618 307.8474 -88410.2289 -53082.5690 308.3747 -12234.4182 -80.1567 455501.7057 -6.1990 -10.6797 SMD 1858000 -16.7909 -4.59556 -13.2589 0 -0 19.7494 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1858000 -11138.2 -289.146 -68.9518 -289.146 -11626.4 57.024 -77.629 35.3009 -13124.9 GPRESSURE: 1858000 680.33 -88.6225 232.071 -41.2491 279.376 -27.193 115.328 155.852 -1315.81 PRESSAVG: 1858000 573.809 -56.8606 118.609 -56.8606 508.265 43.2192 111.179 13.0337 -1089.4 GPRESSAVG: 1858000 574.906 -58.0935 115.449 -59.4485 506.872 45.4463 113.224 13.2522 -1082.73 TIMING: 1858000 CPU: 13729, 0.0229767/step Wall: 13729, 0.0229767/step, 34.4714 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1858000 6397.2212 12210.4210 4997.6985 215.3317 -113321.3307 1119.0504 2.4332 0.0000 35269.3219 -53109.8528 309.0079 -88379.1747 -52919.9191 308.7211 -11963.1533 -118.6998 454702.7818 -2.4404 -0.3174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1858000 WRITING COORDINATES TO DCD FILE AT STEP 1858000 WRITING COORDINATES TO RESTART FILE AT STEP 1858000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1858000 FINISHED WRITING RESTART VELOCITIES SMD 1858100 -16.8566 -4.48831 -12.9509 0 0 -87.5929 PRESSURE: 1858100 -11046.7 -315.213 -304.256 -315.213 -11347.5 -112.62 -306.76 -127.343 -12785.1 GPRESSURE: 1858100 983.71 -182.682 19.4779 -117.462 974.315 49.6294 30.4189 -16.5343 -669.335 PRESSAVG: 1858100 596.016 -44.8125 -49.8379 -44.8125 525.676 7.94596 -57.5395 -7.19136 -1117.32 GPRESSAVG: 1858100 604.272 -46.7877 -34.3894 -40.2651 536.168 4.16011 -56.8551 -19.1558 -1119.02 ENERGY: 1858100 6374.7231 12152.4409 4980.4410 249.9729 -113707.1784 1431.0178 1.9702 0.0000 35378.3564 -53138.2562 309.9632 -88516.6126 -52951.4692 309.1297 -11726.4222 429.5633 454176.5129 1.4556 7.1411 SMD 1858200 -17.1272 -4.49715 -12.8115 0 0 -136.348 PRESSURE: 1858200 -11267.7 -366.703 105.508 -366.703 -11641.1 -350.601 101.44 -359.305 -12981.8 GPRESSURE: 1858200 656.636 -134.999 65.401 -331.789 536.539 -114.949 -27.5476 -112.477 -1253.51 PRESSAVG: 1858200 685.183 -85.0772 21.6203 -85.0772 505.223 -7.61033 20.0863 -19.1844 -1222.96 GPRESSAVG: 1858200 677.535 -87.1424 2.54163 -88.4837 508.306 -10.4482 17.8396 -9.37268 -1223.84 ENERGY: 1858200 6418.3387 12141.4312 5021.6628 242.9001 -113235.4935 1062.7369 2.3733 0.0000 35314.6289 -53031.4216 309.4048 -88346.0505 -52847.0862 308.2860 -11963.5415 -20.1123 453986.1787 -10.8517 -12.6648 SMD 1858300 -17.4857 -4.24754 -12.9436 0 0 -90.8048 PRESSURE: 1858300 -11499.7 41.0987 321.189 41.0987 -11542.2 -135.725 320.546 -155.587 -13219.6 GPRESSURE: 1858300 483.216 -5.86825 135.688 38.2594 446.83 20.7706 267.079 65.3477 -1410.67 PRESSAVG: 1858300 623.274 -3.14862 24.3305 -3.14862 639.462 -37.9395 22.1677 -52.053 -1135.15 GPRESSAVG: 1858300 626.365 -3.42314 24.1204 -5.98576 626.998 -27.1013 32.5935 -52.264 -1132.67 ENERGY: 1858300 6325.9266 12187.9173 5032.3937 227.3960 -113325.4166 1065.6329 1.8476 0.0000 35438.2034 -53046.0992 310.4875 -88484.3026 -52848.8359 309.6540 -12087.1584 -160.2071 455392.0102 42.5285 40.2314 SMD 1858400 -17.3038 -3.89037 -13.1279 0 0 -27.1165 PRESSURE: 1858400 -11853.9 129.16 320.403 129.16 -11930.9 121.767 319.189 101.817 -13786 GPRESSURE: 1858400 281.287 131.124 10.6578 82.9463 176.039 56.5972 329.26 142.966 -1593.5 PRESSAVG: 1858400 653.498 16.4714 109.968 16.4714 729.726 100.726 108.059 81.4934 -1302.87 GPRESSAVG: 1858400 656.018 26.8697 116.563 20.8968 735.132 94.0484 105.33 82.7118 -1293.08 ENERGY: 1858400 6413.4106 12205.9720 5021.4747 237.6527 -113312.5403 1270.7013 2.2589 0.0000 35059.8718 -53101.1982 307.1728 -88161.0701 -52915.8438 308.5117 -12523.6077 -378.7262 455663.9943 26.7834 32.6901 SMD 1858500 -16.8003 -3.97396 -12.8171 0 0 -135.458 PRESSURE: 1858500 -11727.3 -29.185 152.045 -29.185 -11516.7 -31.6868 157.579 -60.1515 -13730.4 GPRESSURE: 1858500 478.844 36.6159 188.254 -107.046 832.123 44.4894 -7.88582 -172.324 -1263.19 PRESSAVG: 1858500 623.916 93.3712 102.278 93.3712 631.424 56.5084 105.661 31.0327 -1250.09 GPRESSAVG: 1858500 618.814 89.7146 101.125 92.4086 643.762 52.4841 101.768 21.8729 -1259.81 ENERGY: 1858500 6422.1110 12293.2467 5008.4510 258.1181 -113208.4161 1158.2767 1.9791 0.0000 34994.7773 -53071.4562 306.6025 -88066.2335 -52883.3115 307.9955 -12324.8201 15.9259 455929.1013 1.7489 0.9231 SMD 1858600 -16.6032 -4.16351 -13.2324 0 -0 8.46036 PRESSURE: 1858600 -11683.1 78.8776 371.866 78.8776 -11842.4 120.553 371.923 93.1117 -12965.8 GPRESSURE: 1858600 607.106 151.198 350.51 67.3546 331.88 306.637 259.014 109.842 -828.994 PRESSAVG: 1858600 700.037 0.653432 99.0637 0.653432 590.288 -35.7777 101.486 -64.3543 -1311.85 GPRESSAVG: 1858600 703.15 13.1183 98.9067 -7.48366 580.824 -43.4779 92.9523 -55.9361 -1310.19 ENERGY: 1858600 6272.9828 12322.9715 5022.1563 254.8134 -113257.1889 1161.8642 3.1019 0.0000 35199.4200 -53019.8788 308.3954 -88219.2988 -52830.3867 308.5201 -12163.7716 36.6641 456035.5501 -7.1747 -8.7396 SMD 1858700 -16.7559 -4.53432 -13.1377 0 0 -24.782 PRESSURE: 1858700 -11025.8 -218.38 175.398 -218.38 -11311.1 -85.1812 182.188 -110.165 -13491.7 GPRESSURE: 1858700 1068.42 -119.227 86.2074 -32.0077 758.284 -50.9532 182.034 -36.0733 -991.766 PRESSAVG: 1858700 737.801 -5.0294 147.961 -5.0294 510.307 -96.1936 152.417 -122.203 -1336.99 GPRESSAVG: 1858700 740.871 -21.8978 149.114 -1.97303 512.787 -85.488 169.518 -129.503 -1337.47 ENERGY: 1858700 6329.6661 12110.3224 5116.3590 239.5949 -113535.9650 1345.7518 3.6314 0.0000 35292.7632 -53097.8762 309.2132 -88390.6394 -52915.0467 308.5065 -11942.8714 278.3110 454532.1528 -29.6268 -27.9373 SMD 1858800 -17.116 -4.51944 -13.0112 0 0 -69.0592 PRESSURE: 1858800 -11370.4 146.644 132.194 146.644 -11730 -336.263 143.41 -346.572 -13751 GPRESSURE: 1858800 984.796 117.616 6.63351 220.925 573.195 -425.358 75.1107 -366.423 -1077.78 PRESSAVG: 1858800 759.753 -9.45957 210.806 -9.45957 640.091 -35.1732 221.65 -53.0685 -1323.95 GPRESSAVG: 1858800 759.384 -10.4782 213.554 -2.80578 637.267 -36.382 209.628 -42.4652 -1323.1 ENERGY: 1858800 6366.1478 12267.0538 5037.3153 247.7021 -113622.8420 1212.3945 2.2578 0.0000 35340.8914 -53149.0793 309.6349 -88489.9707 -52964.7870 309.0437 -12283.7974 160.0718 454622.7464 25.2969 24.5179 SMD 1858900 -17.009 -4.08226 -12.7636 0 0 -155.434 PRESSURE: 1858900 -11682.8 -127.978 -344.677 -127.978 -12480.7 90.0307 -336.575 71.9007 -14043.1 GPRESSURE: 1858900 340.313 -6.744 -133.784 -179.387 0.87275 -35.6306 -149.65 -70.8413 -1910.51 PRESSAVG: 1858900 789.561 34.8092 200.641 34.8092 497.781 40.6578 210.386 26.777 -1216.59 GPRESSAVG: 1858900 782.889 33.728 186.343 24.5707 502.86 40.5678 221.029 20.4751 -1225.85 ENERGY: 1858900 6440.8693 12211.6016 5059.2446 237.9649 -113318.4975 1150.5606 1.7365 0.0000 34981.8644 -53234.6554 306.4893 -88216.5198 -53052.7766 308.8721 -12735.5625 -523.1093 455898.1434 23.5823 19.9652 SMD 1859000 -17.2702 -3.66256 -13.309 0 -0 33.706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1859000 -11085.5 88.3873 -28.261 88.3873 -10802.7 191.904 -26.3431 164.351 -13454.7 GPRESSURE: 1859000 975.721 207.415 31.1132 82.3743 1371.21 120.05 223.035 66.2233 -1165.08 PRESSAVG: 1859000 790.328 -24.042 56.1803 -24.042 611.486 141.672 59.6596 117.318 -1232.62 GPRESSAVG: 1859000 787.863 -28.0378 68.049 -18.4745 611.85 139.034 54.959 116.955 -1234.34 TIMING: 1859000 CPU: 13752.1, 0.0230428/step Wall: 13752.1, 0.0230428/step, 34.5642 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1859000 6284.9072 12189.4499 5056.0345 245.9880 -113323.0999 1228.5722 2.9921 0.0000 35049.1759 -53265.9801 307.0791 -88315.1560 -53081.2818 308.3274 -11780.9654 393.9494 455097.5112 56.3966 55.1246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1859000 WRITING COORDINATES TO DCD FILE AT STEP 1859000 WRITING COORDINATES TO RESTART FILE AT STEP 1859000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1859000 FINISHED WRITING RESTART VELOCITIES SMD 1859100 -17.5407 -3.61697 -13.255 0 -0 14.5885 PRESSURE: 1859100 -11106.1 -120.355 36.5404 -120.355 -11576.2 80.5848 44.4433 52.0589 -13249.4 GPRESSURE: 1859100 930.233 -55.2654 -5.79867 -102.981 586.989 264.528 137.168 170.854 -1058.9 PRESSAVG: 1859100 674.54 15.2256 53.5491 15.2256 589.472 -59.5886 59.1654 -89.7308 -1211.66 GPRESSAVG: 1859100 684.088 21.783 47.9765 18.0481 585.285 -59.4906 59.8603 -90.7942 -1211.02 ENERGY: 1859100 6311.4626 12211.7066 5078.6019 225.4366 -113424.7726 1212.8470 2.7735 0.0000 34962.9022 -53419.0423 306.3232 -88381.9445 -53234.6289 307.6072 -11977.2709 152.7754 455436.8502 17.4505 19.4497 SMD 1859200 -17.1959 -3.80733 -13.4885 0 -0 95.3483 PRESSURE: 1859200 -11355.6 229.653 223.856 229.653 -12332.5 -458.574 228.345 -482.151 -14222.1 GPRESSURE: 1859200 741.864 56.7893 347.689 104.821 -81.7667 -145.614 53.4154 -249.571 -1789.98 PRESSAVG: 1859200 712.215 57.8509 48.1278 57.8509 627.859 -13.9387 55.2452 -38.445 -1286.84 GPRESSAVG: 1859200 705.101 55.6707 39.2257 51.4214 631.48 -6.18284 51.2187 -39.5459 -1285.25 ENERGY: 1859200 6447.8751 12172.9261 5106.3337 246.0799 -113815.3229 1410.4670 2.6145 0.0000 35002.0391 -53426.9875 306.6661 -88429.0266 -53246.2929 307.5844 -12636.7361 -376.6261 455640.6838 17.7461 17.1088 LDB: ============= START OF LOAD BALANCING ============== 13764.3 LDB: ============== END OF LOAD BALANCING =============== 13764.3 SMD 1859300 -16.8763 -3.85808 -13.0709 0 0 -50.0711 PRESSURE: 1859300 -10999.9 60.6752 210.26 60.6752 -11200.9 -235.643 208.366 -250.821 -13431.4 GPRESSURE: 1859300 985.366 12.9416 238.71 22.6835 825.793 -262.51 269.112 -44.6225 -1417.85 PRESSAVG: 1859300 720.143 -5.81727 118.687 -5.81728 627.749 4.00174 119.4 -13.5006 -1279.06 GPRESSAVG: 1859300 719.499 -5.52298 136.899 -0.578023 630.046 2.12154 112.434 -6.49936 -1278.62 ENERGY: 1859300 6269.4725 12175.6710 5035.9115 234.3824 -113462.0716 1216.2966 2.1215 0.0000 35129.1068 -53399.1095 307.7794 -88528.2163 -53217.4479 308.4441 -11877.4200 131.1019 455212.4224 22.9441 23.6416 LDB: ============= START OF LOAD BALANCING ============== 13766.6 LDB: TIME 13766.6 LOAD: AVG 1.50435 MAX 1.56734 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22317 LDB: TIME 13766.6 LOAD: AVG 1.50435 MAX 1.56734 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22317 LDB: ============== END OF LOAD BALANCING =============== 13766.6 SMD 1859400 -16.7367 -3.55576 -12.5563 0 0 -229.173 PRESSURE: 1859400 -11779.5 -11.1535 176.367 -11.1535 -11690.3 18.7191 172.816 2.6773 -12970.9 GPRESSURE: 1859400 482.359 -85.6858 103.793 -104.154 441.476 196.678 150.882 -99.5379 -940.969 PRESSAVG: 1859400 620.116 -61.8749 124.231 -61.8749 611.869 21.2552 120.993 5.38573 -1240.65 GPRESSAVG: 1859400 629.964 -59.9845 112.799 -70.258 603.367 12.2824 146.226 2.84846 -1229.91 ENERGY: 1859400 6276.6995 12223.5652 5094.4739 262.2507 -113470.9201 1181.8568 2.5208 0.0000 35104.2087 -53325.3445 307.5612 -88429.5532 -53140.4212 308.5396 -12146.9022 -5.7115 454876.2282 -2.8876 1.1389 SMD 1859500 -16.5106 -4.12375 -12.8469 0 0 -128.559 PRESSURE: 1859500 -11238.8 275.429 338.544 275.429 -11743.7 87.3394 328.681 84.3218 -13505.3 GPRESSURE: 1859500 1090.73 345.701 243.1 182.149 826.607 303.326 349.477 318.381 -1230.69 PRESSAVG: 1859500 666.037 -53.3051 82.0285 -53.3051 649.819 102.339 76.5916 92.0718 -1267.39 GPRESSAVG: 1859500 670.733 -46.7103 83.0801 -46.6742 650.596 108.199 66.6784 86.792 -1272.65 ENERGY: 1859500 6385.4151 12270.2592 5096.9335 248.7525 -113281.0010 1199.9455 2.6652 0.0000 34808.6598 -53268.3701 304.9718 -88077.0299 -53090.4454 308.4236 -12162.6021 228.8834 453906.8574 16.1540 16.2257 SMD 1859600 -16.9595 -3.93904 -12.9194 0 0 -103.746 PRESSURE: 1859600 -11617.5 -107.179 -76.0686 -107.179 -11874.7 -0.467333 -77.4156 1.66322 -13967.7 GPRESSURE: 1859600 736.672 -74.8883 173.858 -124.191 500.469 150.292 158.891 42.0151 -1825.48 PRESSAVG: 1859600 681.319 -11.4362 131.585 -11.4362 572.626 36.0933 125.385 34.7559 -1249.75 GPRESSAVG: 1859600 669.16 -18.4213 133.587 -11.598 574.335 37.1333 123.623 37.036 -1251.98 ENERGY: 1859600 6359.7187 12131.1111 5019.8432 261.0003 -113235.7897 987.2830 2.1897 0.0000 35164.3397 -53310.3040 308.0881 -88474.6437 -53122.7087 308.3094 -12486.6470 -196.1121 454607.7292 1.3983 -2.8296 SMD 1859700 -17.2378 -3.97904 -12.9945 0 0 -77.9897 PRESSURE: 1859700 -11470.6 253.555 -258.219 253.555 -11703.8 152.857 -258.675 164.261 -13215 GPRESSURE: 1859700 727.434 138.449 -140.819 31.1814 435.484 311.895 -42.8874 238.231 -1169.68 PRESSAVG: 1859700 612.231 32.5936 -5.79646 32.5936 648.31 46.4367 -6.01043 53.988 -1258.61 GPRESSAVG: 1859700 608.614 33.4456 -3.29021 31.7585 647.193 48.0684 -3.73134 56.3319 -1262.49 ENERGY: 1859700 6404.6259 12229.8009 5048.1776 249.2377 -113271.7844 1046.8443 2.0621 0.0000 34948.7249 -53342.3110 306.1990 -88291.0359 -53162.5598 307.7252 -12129.8225 -2.2529 454972.7412 0.6449 -2.2289 SMD 1859800 -16.8402 -4.44885 -12.8586 0 0 -125.559 PRESSURE: 1859800 -11750.6 221.379 401.542 221.379 -11502.6 -305.237 394.829 -302.484 -13308.8 GPRESSURE: 1859800 732.836 -6.6836 369.241 8.68276 554.168 -64.1846 366.323 5.97433 -1169.05 PRESSAVG: 1859800 596.086 71.7835 154.053 71.7835 681.255 37.5887 149.621 44.5934 -1306.9 GPRESSAVG: 1859800 606.363 75.5997 153.093 66.9707 684.389 35.6833 148.243 43.3754 -1304.43 ENERGY: 1859800 6379.9537 12147.1481 5059.9198 239.5208 -113419.7607 1181.2016 1.5180 0.0000 35076.5967 -53333.9021 307.3193 -88410.4988 -53154.5044 307.4155 -12187.3536 39.3170 455551.7479 -9.8532 -4.5580 SMD 1859900 -16.5182 -4.74342 -12.9407 0 0 -97.3692 PRESSURE: 1859900 -11968.4 -41.2855 160.057 -41.2855 -11530 -122.307 155.037 -131.02 -13966 GPRESSURE: 1859900 248.729 -136.154 73.6233 91.2754 176.49 -66.7905 -11.5469 -55.7392 -2012.87 PRESSAVG: 1859900 618.24 135.119 155.764 135.119 740.943 29.8546 151.602 27.2331 -1309.41 GPRESSAVG: 1859900 619.149 133.118 142.348 135.283 736.496 23.7372 142.951 27.1272 -1309.96 ENERGY: 1859900 6320.4727 12294.8426 5082.7771 255.8793 -113206.2887 814.0039 0.6987 0.0000 35174.8529 -53262.7615 308.1802 -88437.6144 -53073.5355 307.7745 -12488.1690 -529.2171 455918.5873 16.5922 15.2270 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1860000 -16.2481 -4.78747 -13.3818 0 -0 55.5152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1860000 -11765.6 243.495 158.482 243.495 -11278.9 295.28 154.41 288.044 -13003.5 GPRESSURE: 1860000 517.638 200.499 -11.7205 426.018 1049.91 274.772 147.038 33.3406 -974.315 PRESSAVG: 1860000 571.575 94.7723 113.728 94.7723 658.078 87.2272 108.02 78.1131 -1194.24 GPRESSAVG: 1860000 563.623 94.5493 118.012 93.2797 667.729 85.1456 117.267 76.8181 -1193.29 TIMING: 1860000 CPU: 13775.2, 0.0231172/step Wall: 13775.2, 0.0231172/step, 34.6695 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860000 6320.5934 12216.0698 5072.9807 268.2193 -113589.1671 1275.6732 0.7109 0.0000 35157.0279 -53277.8919 308.0240 -88434.9198 -53091.8012 307.6647 -12016.0232 197.7453 455280.1178 11.8060 12.6864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1860000 WRITING COORDINATES TO DCD FILE AT STEP 1860000 WRITING COORDINATES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART VELOCITIES SMD 1860100 -16.4303 -4.2876 -12.8324 0 0 -135.675 PRESSURE: 1860100 -11909.8 131.139 126.808 131.139 -11480.1 73.3136 123.543 70.4941 -13172.1 GPRESSURE: 1860100 300.04 161.352 -41.8768 190.397 602.344 -47.9519 182.921 -83.3769 -1152.14 PRESSAVG: 1860100 470.701 60.015 152.485 60.015 698.354 145.503 147.791 137.487 -1192.72 GPRESSAVG: 1860100 476.977 53.621 154.415 69.9241 700.81 150.29 139.744 138.013 -1189.22 ENERGY: 1860100 6310.2299 12223.7145 5051.4954 242.7491 -113570.3063 1268.0192 0.5562 0.0000 35251.8313 -53221.7107 308.8546 -88473.5420 -53037.0467 309.1490 -12187.3246 -83.2535 455865.0569 -7.8882 -3.8101 SMD 1860200 -17.0565 -3.58284 -12.7743 0 0 -156.213 PRESSURE: 1860200 -11697.4 -251.977 168.781 -251.977 -11784.7 90.3043 173.303 92.9093 -13447.2 GPRESSURE: 1860200 523.258 -120.847 11.7523 -178.977 653.393 117.756 61.388 -58.1665 -1301.46 PRESSAVG: 1860200 529.812 37.9864 129.775 37.9864 690.049 18.9776 130.077 22.3429 -1229.94 GPRESSAVG: 1860200 522.602 44.259 124.576 31.9308 683.168 13.1096 136.604 29.8664 -1230.48 ENERGY: 1860200 6298.1080 12301.2409 5049.5440 260.6006 -113598.7972 1386.5267 0.6459 0.0000 35005.4036 -53296.7274 306.6956 -88302.1310 -53104.8697 308.1430 -12309.7616 -41.6045 455531.5744 -3.3599 -8.2367 SMD 1860300 -17.3588 -3.41446 -13.265 0 -0 13.909 PRESSURE: 1860300 -11304.2 45.9364 221.959 45.9364 -11771.2 -38.1583 221.345 -27.8599 -14148.2 GPRESSURE: 1860300 566.475 29.6865 154.716 45.0323 605.984 26.7759 178.199 -15.7462 -1751.75 PRESSAVG: 1860300 607.983 -109.598 290.671 -109.598 775.296 55.1279 289.657 61.598 -1248.29 GPRESSAVG: 1860300 617.225 -117.659 297.112 -106.253 774.974 58.2293 289.369 64.6854 -1249.17 ENERGY: 1860300 6383.7274 12212.5016 5034.6248 246.4097 -113484.4213 1324.8081 0.9051 0.0000 34968.7310 -53312.7135 306.3743 -88281.4445 -53132.1837 308.3786 -12407.8370 -193.0971 455682.2132 44.9953 47.6757 SMD 1860400 -17.3764 -3.38284 -13.3933 0 -0 58.1209 PRESSURE: 1860400 -11431.4 196.352 304.113 196.352 -11356 -428.25 301.455 -419.723 -13800.3 GPRESSURE: 1860400 604.469 -5.6278 249.17 -87.1496 770.235 -91.9933 249.374 -218.644 -1537.42 PRESSAVG: 1860400 688.851 -23.5745 262.562 -23.5745 786.745 42.9379 260.398 50.3449 -1425.48 GPRESSAVG: 1860400 686.744 -13.603 261.955 -30.9666 790.719 49.2633 247.094 41.464 -1423.24 ENERGY: 1860400 6331.9509 12196.6849 5016.3832 233.5549 -113517.7067 1224.0627 0.4335 0.0000 35185.0320 -53329.6046 308.2694 -88514.6366 -53146.0584 307.7788 -12195.8936 -54.2397 455331.5387 16.7052 18.0736 SMD 1860500 -17.1166 -3.40572 -13.5495 0 -0 112.049 PRESSURE: 1860500 -11730.4 138.339 296.069 138.339 -11671.1 -211.977 292.207 -209.238 -13396.2 GPRESSURE: 1860500 754.711 52.2566 197.044 92.6295 774.317 27.4482 219.311 40.3768 -1054.15 PRESSAVG: 1860500 626.57 -40.8279 143.819 -40.8279 703.974 89.9712 141.352 98.5385 -1323.15 GPRESSAVG: 1860500 627.289 -46.0233 141.302 -33.1443 708.076 83.7144 155.642 103.828 -1324.7 ENERGY: 1860500 6412.3007 12139.4518 5051.3810 250.1503 -113758.8249 1351.0843 0.1342 0.0000 35236.2645 -53318.0581 308.7182 -88554.3226 -53134.1549 307.8581 -12265.9083 158.2932 454610.2277 2.4653 3.5542 SMD 1860600 -16.7207 -3.51423 -13.3946 0 -0 57.8693 PRESSURE: 1860600 -11110.8 -112.949 293.722 -112.949 -11568.3 -8.6506 298.029 -7.22369 -13406.8 GPRESSURE: 1860600 966.106 -56.7241 124.006 -28.6559 751.57 -23.3585 66.6533 -85.171 -1134.38 PRESSAVG: 1860600 695.355 -92.861 194.97 -92.861 759.998 15.7176 197.162 13.7402 -1421.97 GPRESSAVG: 1860600 688.202 -80.5583 196.169 -87.831 755.516 10.9971 188.292 15.3669 -1414.93 ENERGY: 1860600 6401.6374 12323.5891 5031.0813 259.4956 -113792.7269 1464.9127 0.1593 0.0000 35098.4855 -53213.3661 307.5111 -88311.8515 -53025.3378 308.8581 -12028.6116 194.4308 454399.9122 11.1271 9.5957 SMD 1860700 -16.6596 -3.90746 -13.208 0 0 -7.29969 PRESSURE: 1860700 -11612 59.6178 255.78 59.6178 -11492.9 -105.893 259.188 -99.0157 -13608.8 GPRESSURE: 1860700 612.106 -7.12374 234.049 221.519 746.639 -172.047 278.088 -44.2857 -1249.88 PRESSAVG: 1860700 597.851 25.3512 121.481 25.3512 697.028 46.0451 126.617 48.5353 -1318.44 GPRESSAVG: 1860700 612.67 20.9567 119.792 14.4526 688.368 55.6415 130.563 51.6525 -1328.31 ENERGY: 1860700 6337.2057 12227.1508 4993.0028 241.6966 -113488.3900 1295.2076 0.4440 0.0000 35057.2567 -53336.4258 307.1499 -88393.6825 -53152.3848 308.7736 -12237.8768 36.2884 454854.7670 -7.8538 -9.0894 SMD 1860800 -16.982 -3.71807 -13.1497 0 0 -27.8908 PRESSURE: 1860800 -11559.8 -230.958 -10.2402 -230.958 -11636.1 65.7842 -17.6682 79.9401 -13803.7 GPRESSURE: 1860800 587.306 20.7003 -27.8297 -116.768 747.929 46.5285 21.6037 -6.83227 -1470.4 PRESSAVG: 1860800 649.835 -29.0492 125.249 -29.0492 693.316 108.283 122.428 118.425 -1284.42 GPRESSAVG: 1860800 650.071 -36.4139 126.194 -21.1831 695.914 105.546 133.208 114.481 -1282.63 ENERGY: 1860800 6363.0746 12147.9798 5031.9585 236.3915 -113583.1720 1323.4045 1.0540 0.0000 35224.1930 -53255.1161 308.6125 -88479.3091 -53063.9743 308.1649 -12333.2255 -45.0560 454263.3385 19.5756 21.1189 SMD 1860900 -17.1 -3.77499 -13.7477 0 -0 179.501 PRESSURE: 1860900 -11601.3 -413.41 143.164 -413.41 -11721.3 33.6858 133.764 42.0102 -13211.5 GPRESSURE: 1860900 748.289 -105.792 213.448 -135.853 695.015 225.518 138.14 20.856 -969.141 PRESSAVG: 1860900 610.169 -37.777 132.587 -37.777 738.012 81.5561 127.366 92.0498 -1328.84 GPRESSAVG: 1860900 606.854 -33.8848 136.58 -36.9934 745.486 78.8147 112.618 92.4902 -1331.53 ENERGY: 1860900 6393.4918 12156.5041 5031.3418 249.0439 -113666.1882 1290.6112 0.7280 0.0000 35326.4837 -53217.9837 309.5087 -88544.4673 -53030.8816 309.5336 -12178.0167 158.0545 455517.3474 6.4461 6.9371 SMD 1861000 -17.4745 -3.73253 -13.7477 0 -0 179.166 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1861000 WRITING COORDINATES TO RESTART FILE AT STEP 1861000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1861000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1861000 -12115.2 -203.901 -73.8832 -203.901 -11335.3 -116.652 -87.0942 -110.08 -13445.6 GPRESSURE: 1861000 631.46 -154.243 22.864 -116.744 848.994 97.2941 -127.941 67.278 -1049.75 PRESSAVG: 1861000 647.441 -48.0606 182.583 -48.0606 620.156 17.0688 170.197 24.1387 -1333.11 GPRESSAVG: 1861000 651.159 -52.7409 181.241 -50.0681 620.381 15.8195 172.03 16.7665 -1336.93 TIMING: 1861000 CPU: 13798.2, 0.0230687/step Wall: 13798.2, 0.0230687/step, 34.5903 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1861000 6387.8591 12281.0730 5034.2121 249.4898 -113653.2974 1513.0808 2.1843 0.0000 35042.3381 -53143.0603 307.0192 -88185.3983 -52966.9236 308.5221 -12298.6998 143.5669 454477.4782 -21.8373 -21.7952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1861000 SMD 1861100 -17.851 -4.10821 -13.7261 0 -0 171.292 PRESSURE: 1861100 -12128.9 130.672 -78.5692 130.672 -11634.9 -128.803 -84.5379 -133.082 -13279.8 GPRESSURE: 1861100 422.154 166.569 44.7433 314.635 717.993 56.4583 -22.7688 -42.7576 -1146.04 PRESSAVG: 1861100 562.372 -60.1878 140.386 -60.1878 730.197 96.1707 131.944 101.295 -1268.6 GPRESSAVG: 1861100 559.441 -54.8059 139.191 -71.0048 724.876 96.0566 134.181 108.957 -1268.66 ENERGY: 1861100 6366.0570 12358.4789 5031.5284 237.6348 -113420.8570 1144.1972 2.1904 0.0000 35200.0733 -53080.6970 308.4011 -88280.7703 -52892.9935 309.0165 -12347.8773 -1.9629 455672.8735 7.9880 5.2209 SMD 1861200 -18.0039 -4.34146 -13.5479 0 -0 109.03 PRESSURE: 1861200 -11646.2 -255.904 278.317 -255.904 -12041.9 325.115 273.338 317.566 -13547.8 GPRESSURE: 1861200 759.19 -88.7623 469.724 -230.657 753.616 62.8785 79.496 180.139 -1457.94 PRESSAVG: 1861200 618.313 -96.1387 186.227 -96.1387 765.661 128.361 180.478 121.591 -1314.83 GPRESSAVG: 1861200 615.166 -96.7385 189.971 -88.4198 777.617 133.236 172.825 114.994 -1311.21 ENERGY: 1861200 6402.6224 12219.2759 5031.0695 251.3323 -113764.7226 1426.1800 1.1172 0.0000 35255.1658 -53177.9595 308.8838 -88433.1254 -52984.2726 308.5449 -12411.9441 18.2883 454637.8681 23.0480 27.1921 SMD 1861300 -17.7583 -3.95325 -13.6357 0 -0 139.218 PRESSURE: 1861300 -11308.4 -85.5262 135.099 -85.5262 -11538.9 97.3094 135.047 84.5447 -13329.1 GPRESSURE: 1861300 914.502 -233.996 229.39 -30.9943 801.712 -70.0133 23.542 -181.785 -1252.05 PRESSAVG: 1861300 587.264 72.3125 257.235 72.3125 624.834 67.9454 255.346 57.0327 -1189.34 GPRESSAVG: 1861300 581.181 59.0394 254.154 75.6616 616.03 76.2283 261.764 52.9988 -1188.31 ENERGY: 1861300 6417.3203 12243.7705 5039.2436 252.9298 -113308.1759 1217.8543 0.7030 0.0000 35020.8130 -53115.5414 306.8306 -88136.3545 -52933.5824 309.4471 -12058.7996 154.7204 455165.6417 7.5866 2.9661 SMD 1861400 -17.0849 -3.24783 -13.9056 0 -0 232.62 PRESSURE: 1861400 -12182.2 121.633 -202.706 121.633 -11555.5 -18.9314 -209.861 -32.1488 -13760.1 GPRESSURE: 1861400 422.637 157.06 49.0319 40.4448 641.77 -9.28929 145.326 17.8417 -1391.82 PRESSAVG: 1861400 600.191 -3.68188 74.8111 -3.68188 726.42 28.8054 72.8332 16.1772 -1252.79 GPRESSAVG: 1861400 602.171 -2.24985 75.2923 -0.467533 724.799 15.1506 73.0049 26.7643 -1256.43 ENERGY: 1861400 6346.3757 12262.3657 5008.7449 250.5411 -113397.7077 1136.1701 0.7493 0.0000 35218.4798 -53174.2811 308.5624 -88392.7610 -52986.2854 308.7057 -12499.2808 -109.1361 454909.2484 24.6064 23.5132 SMD 1861500 -17.018 -3.30799 -13.9065 0 -0 232.566 PRESSURE: 1861500 -11097 6.56209 -183.402 6.56209 -11317.3 -43.8642 -189.631 -51.7437 -12944.9 GPRESSURE: 1861500 778.731 -0.455137 135.935 -69.9318 831.209 272.352 -5.04696 306.913 -864.954 PRESSAVG: 1861500 562.869 -1.65326 125.305 -1.65326 704.668 65.597 118.641 53.8011 -1296.4 GPRESSAVG: 1861500 570.72 0.768388 128.391 -1.20355 703.105 76.5351 120.487 55.3293 -1299.88 ENERGY: 1861500 6457.2994 12263.6568 4915.9879 261.3240 -113530.1182 1216.4739 0.7170 0.0000 35207.3476 -53207.3115 308.4649 -88414.6591 -53023.3104 308.6404 -11786.3929 248.3288 455169.3701 -9.6227 -8.6867 SMD 1861600 -17.549 -4.21335 -13.49 0 -0 87.5372 PRESSURE: 1861600 -11374.2 -53.031 -71.5602 -53.031 -11392.2 -432.72 -77.9532 -436.359 -13526.2 GPRESSURE: 1861600 548.316 -80.3636 213.765 -287.172 635.036 -93.3901 15.7242 -326.352 -1320.85 PRESSAVG: 1861600 546.048 -31.0532 163.917 -31.0532 658.501 -9.9262 156.123 -18.9177 -1281.69 GPRESSAVG: 1861600 538.939 -17.369 149.703 -31.5111 664.079 -21.1672 151.788 -21.0726 -1278.85 ENERGY: 1861600 6371.0190 12279.3474 5009.4789 260.1978 -113506.1095 1237.1933 0.7739 0.0000 35164.8694 -53183.2299 308.0927 -88348.0993 -52993.8347 309.1991 -12097.5011 -45.8339 455980.7625 -25.7122 -25.2782 SMD 1861700 -17.9133 -4.42024 -13.3807 0 -0 49.24 PRESSURE: 1861700 -12009.9 74.8525 449.767 74.8525 -11585.1 429.152 452.037 442.306 -13832.4 GPRESSURE: 1861700 666.958 104.591 160.074 152.85 354.242 480.987 194.674 238.922 -1585.33 PRESSAVG: 1861700 476.472 19.4273 258.061 19.4273 753.185 -90.228 258.584 -84.0444 -1254.81 GPRESSAVG: 1861700 487.152 4.22989 273.144 14.3501 757.704 -82.252 261.887 -98.3995 -1251.06 ENERGY: 1861700 6503.7909 12306.3809 4973.3517 263.4882 -113931.6188 1489.8447 1.0756 0.0000 35168.5854 -53225.1013 308.1253 -88393.6867 -53044.2896 308.4601 -12475.8048 -188.0445 456295.8856 -8.3855 -2.0684 SMD 1861800 -17.5387 -4.07661 -13.0254 0 0 -74.5515 PRESSURE: 1861800 -11759.8 66.5086 596.873 66.5086 -11311.2 30.0221 607.909 38.171 -12963.7 GPRESSURE: 1861800 547.255 86.3152 386.95 150.712 1084.86 -280.35 260.782 -82.3059 -762.015 PRESSAVG: 1861800 603.839 117.906 303.15 117.906 627.736 -30.1748 311.71 -21.4945 -1127.52 GPRESSAVG: 1861800 596.224 125.165 290.507 104.836 617.867 -35.7386 309.932 -9.06537 -1132.08 ENERGY: 1861800 6448.8873 12282.0940 4963.2851 252.7248 -113624.3490 1429.9211 1.9502 0.0000 35099.8648 -53145.6218 307.5232 -88245.4865 -52957.3537 308.2813 -12011.5746 290.0346 456646.5332 34.6844 27.3384 SMD 1861900 -16.935 -3.77794 -13.2233 0 0 -6.15659 PRESSURE: 1861900 -11999.3 143.967 703.574 143.967 -11686.7 82.0066 717.663 85.9964 -13229.8 GPRESSURE: 1861900 426.11 58.2652 394.385 7.79015 831.801 166.99 485.027 -88.3774 -1026.11 PRESSAVG: 1861900 592.21 97.5579 260.082 97.5579 664.632 -76.3995 271.074 -70.4666 -1270.42 GPRESSAVG: 1861900 591.079 91.9335 269.842 111.61 669.038 -68.5341 267.014 -68.6792 -1268.99 ENERGY: 1861900 6426.7602 12239.5021 4974.1580 250.9488 -113593.2661 1321.4345 1.8537 0.0000 35276.3480 -53102.2608 309.0694 -88378.6088 -52912.8380 308.7428 -12305.2718 77.2681 456457.9094 -4.5268 -2.9578 SMD 1862000 -16.7317 -3.7853 -13.1343 0 0 -37.4315 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1862000 -11394.4 382.617 482.357 382.617 -11165.6 297.123 489.142 299.797 -13733.7 GPRESSURE: 1862000 658.175 135.006 308.278 64.5745 845.749 284.816 381.185 376.326 -1535.58 PRESSAVG: 1862000 558.078 114.682 219.753 114.682 688.791 45.0199 229.863 47.2765 -1238.24 GPRESSAVG: 1862000 551.929 113.766 221.38 110.32 685.865 39.6286 241.413 37.2182 -1229.25 TIMING: 1862000 CPU: 13821.2, 0.0229832/step Wall: 13821.2, 0.0229832/step, 34.4556 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1862000 6334.5963 12281.4202 4976.1837 242.9762 -113300.0112 1135.3935 1.3443 0.0000 35302.5996 -53025.4973 309.2994 -88328.0969 -52831.9213 309.8675 -12097.9202 -10.5519 457094.6837 2.8765 2.8490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1862000 WRITING COORDINATES TO DCD FILE AT STEP 1862000 WRITING COORDINATES TO RESTART FILE AT STEP 1862000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1862000 FINISHED WRITING RESTART VELOCITIES SMD 1862100 -16.7759 -3.87842 -12.7347 0 0 -176.567 PRESSURE: 1862100 -11810.8 311.148 191.095 311.148 -11332.7 265.21 198.628 270.224 -12976.6 GPRESSURE: 1862100 574.266 292.387 296.414 214.5 687.788 253.422 -141.826 285.482 -1206.68 PRESSAVG: 1862100 512.036 47.1174 223.15 47.1174 733.509 -14.2587 229.303 -11.2264 -1217.34 GPRESSAVG: 1862100 523.501 52.0783 219.514 50.7205 726.321 -5.24448 226.179 -7.22286 -1231.38 ENERGY: 1862100 6352.0889 12238.8028 5039.6284 246.2491 -113620.8167 1310.7207 0.7781 0.0000 35343.9556 -53088.5933 309.6618 -88432.5488 -52894.8678 309.6421 -12040.0488 18.4578 455990.5859 9.4007 6.1476 SMD 1862200 -16.953 -4.35778 -13.0089 0 0 -81.6897 PRESSURE: 1862200 -12076.3 101.024 320.46 101.024 -11325.6 -37.527 326.278 -37.1229 -13132.8 GPRESSURE: 1862200 372.917 14.0407 129.175 141.138 607.516 -208.441 235.547 -34.0774 -1182.67 PRESSAVG: 1862200 505.448 90.2549 201.27 90.2549 694.349 19.3458 205.504 21.0813 -1157.15 GPRESSAVG: 1862200 502.454 84.4329 206.186 85.214 701.171 14.3282 198.569 24.5071 -1152.31 ENERGY: 1862200 6402.1178 12274.9802 4987.3470 244.4329 -113704.5943 1288.2191 0.5781 0.0000 35420.8158 -53086.1033 310.3352 -88506.9191 -52893.2709 309.0965 -12178.2487 -67.4114 456191.5146 14.2141 17.1055 SMD 1862300 -16.7308 -4.74194 -12.8278 0 0 -144.916 PRESSURE: 1862300 -11608.9 141.784 266.368 141.784 -11449.1 195.559 270.96 200.346 -13089.1 GPRESSURE: 1862300 705.625 300.607 456.83 107.303 606.237 62.215 238.177 10.0489 -1123.21 PRESSAVG: 1862300 639.584 72.9992 80.2752 72.9992 724.181 7.49142 85.1721 10.9158 -1218.79 GPRESSAVG: 1862300 629.085 74.6066 76.8732 85.7233 728.522 -1.3532 94.3774 10.421 -1216.58 ENERGY: 1862300 6494.4908 12282.0230 5004.3118 247.0064 -113651.3495 1305.4203 0.2897 0.0000 35288.0676 -53029.7400 309.1721 -88317.8075 -52849.0696 309.7746 -12049.0305 62.8852 456514.3300 48.3238 47.0095 SMD 1862400 -16.9362 -4.5802 -12.7495 0 0 -172.487 PRESSURE: 1862400 -11698.9 134.476 -86.9699 134.476 -11428 22.6332 -86.5164 26.2607 -13513.9 GPRESSURE: 1862400 875.144 172.596 58.631 138.685 660.121 31.3014 45.1112 -122.823 -1190.66 PRESSAVG: 1862400 543.106 83.9455 167.408 83.9455 750.371 -16.8001 169.911 -13.276 -1262.44 GPRESSAVG: 1862400 544.561 91.5865 167.172 68.1563 753.382 -3.45195 164.516 -8.50001 -1259.63 ENERGY: 1862400 6481.2370 12236.7184 5012.9090 237.7984 -113733.4571 1493.1401 0.4651 0.0000 35172.2306 -53098.9586 308.1572 -88271.1892 -52912.6481 309.2064 -12213.6148 114.8694 455885.4407 10.3462 12.7694 SMD 1862500 -16.7469 -4.22239 -12.8458 0 0 -139.38 PRESSURE: 1862500 -12096.3 88.3257 284.005 88.3257 -11358.1 -153.817 278.934 -153.06 -13332.2 GPRESSURE: 1862500 557.162 130.782 71.4076 143.502 782.917 -118.473 124.033 116.939 -1095.33 PRESSAVG: 1862500 469.746 28.5872 283.07 28.5872 794.313 -15.5155 281.187 -15.344 -1242.93 GPRESSAVG: 1862500 480.133 26.2768 279.978 35.7538 787.997 -16.0145 272.879 -22.2028 -1241.48 ENERGY: 1862500 6540.1093 12251.7134 4994.3458 247.5232 -113483.1260 1256.1510 1.2087 0.0000 35140.4243 -53051.6502 307.8785 -88192.0745 -52865.5031 308.7696 -12262.2008 81.5840 455700.3477 7.0433 8.8845 SMD 1862600 -16.459 -4.50322 -13.0186 0 0 -79.7009 PRESSURE: 1862600 -11807.3 -440.44 392.028 -440.44 -11636.1 -7.75428 385.939 -4.24826 -13444.5 GPRESSURE: 1862600 259.689 -189.743 99.8684 -189.323 697.309 151.507 290.896 185.538 -1419.02 PRESSAVG: 1862600 472.652 31.3204 185.671 31.3204 827.542 -70.7177 179.742 -69.5766 -1174.69 GPRESSAVG: 1862600 464.27 27.9203 197.086 36.489 826.051 -72.5396 180.329 -66.6639 -1172.45 ENERGY: 1862600 6378.5883 12320.3644 4999.4203 254.3132 -113147.7569 1015.8363 0.9725 0.0000 35153.7217 -53024.5402 307.9950 -88178.2619 -52838.9798 309.4212 -12295.9518 -154.0058 456245.1982 41.8346 39.2892 SMD 1862700 -16.8011 -4.79023 -13.3317 0 -0 28.7198 PRESSURE: 1862700 -11206 -183.946 214.306 -183.946 -11486.1 -177.553 207.838 -176.764 -12813.8 GPRESSURE: 1862700 1110.84 -62.3742 333.007 24.6531 934.438 79.3367 159.803 35.2601 -686.51 PRESSAVG: 1862700 548.896 -7.2629 181.292 -7.2629 617.116 49.1041 175.73 51.6306 -1226.41 GPRESSAVG: 1862700 558.018 -0.810793 176.651 -13.8298 620.359 52.4438 188.985 52.2445 -1237.2 ENERGY: 1862700 6337.6652 12349.2744 4967.1654 260.2642 -113482.0486 1357.6181 1.1542 0.0000 35226.0321 -52982.8749 308.6286 -88208.9070 -52797.7959 308.5025 -11835.2992 452.9213 456341.1217 -20.1326 -19.6061 SMD 1862800 -16.9424 -4.62001 -12.8929 0 0 -124.07 PRESSURE: 1862800 -12050.7 328.561 186.131 328.561 -11534.2 -421.625 183.414 -425.486 -13473.6 GPRESSURE: 1862800 400.751 357.695 177.225 233.285 218.977 -252.045 72.1632 -369.954 -1353.36 PRESSAVG: 1862800 544.469 18.7233 161.215 18.7233 709.996 -18.5644 155.346 -18.8946 -1159.56 GPRESSAVG: 1862800 543.157 7.21969 163.643 20.0013 702.588 -29.0076 146.755 -25.1701 -1157.43 ENERGY: 1862800 6482.4092 12360.2336 5003.9621 248.1162 -113397.5278 1210.2002 0.7770 0.0000 35112.5050 -52979.3245 307.6339 -88091.8295 -52798.7569 308.9877 -12352.8501 -244.5452 456863.6405 31.6367 29.4368 SMD 1862900 -17.0579 -4.46688 -12.507 0 0 -258.473 PRESSURE: 1862900 -11612.4 -331.599 -38.9338 -331.599 -10922.3 -380.57 -38.1844 -383.219 -13766.4 GPRESSURE: 1862900 611.056 -158.534 154.37 -434.426 859.896 83.1492 15.609 -176.264 -1603.24 PRESSAVG: 1862900 555.15 -16.7445 194.789 -16.7445 681.29 -24.2674 195.135 -26.3358 -1317.29 GPRESSAVG: 1862900 545.141 -3.56898 191.91 -22.1518 682.533 -10.8597 196.664 -31.0673 -1316.88 ENERGY: 1862900 6347.8234 12258.6482 5007.2250 251.1169 -113605.2504 1462.9992 1.0989 0.0000 35325.5082 -52950.8305 309.5001 -88276.3387 -52769.7131 309.4904 -12100.3517 -44.0959 457049.1271 -26.9508 -29.7369 SMD 1863000 -17.0527 -4.2836 -12.7425 0 0 -176.999 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1863000 -11693.4 -243.114 -99.061 -243.114 -10958.8 117.121 -103.989 114.932 -13389.5 GPRESSURE: 1863000 494.437 -333.099 115.026 -197.803 810.832 198.835 206.684 86.8547 -1253.43 PRESSAVG: 1863000 631.521 -49.2022 131.452 -49.2022 690.784 61.878 130.779 56.9559 -1339.6 GPRESSAVG: 1863000 636.364 -56.0433 133.523 -41.6062 694.111 46.1298 130.261 53.8604 -1340.62 TIMING: 1863000 CPU: 13844.3, 0.0230878/step Wall: 13844.3, 0.0230878/step, 34.606 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1863000 6315.7700 12254.5960 5031.2972 288.1600 -113360.0354 1318.4505 1.9034 0.0000 35230.7455 -52919.1127 308.6699 -88149.8583 -52726.5793 309.6727 -12013.8997 17.2791 456653.8947 -5.7664 -3.3804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1863000 WRITING COORDINATES TO DCD FILE AT STEP 1863000 WRITING COORDINATES TO RESTART FILE AT STEP 1863000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1863000 FINISHED WRITING RESTART VELOCITIES SMD 1863100 -16.9212 -4.27422 -13.0143 0 0 -82.9321 PRESSURE: 1863100 -11911.3 196.068 109.108 196.068 -11578.6 -152.326 102.537 -158.498 -13009.5 GPRESSURE: 1863100 521.313 151.217 221.155 243.262 674.973 -96.2822 207.019 -39.3131 -900.964 PRESSAVG: 1863100 506.32 -27.7382 142.916 -27.7382 676.19 75.082 138.831 72.5849 -1277.16 GPRESSAVG: 1863100 513.648 -22.5131 138.696 -24.7743 679.203 91.4536 141.663 70.9841 -1275.86 ENERGY: 1863100 6390.8804 12192.6034 5009.4439 252.1290 -113622.1434 1457.6108 1.9051 0.0000 35457.0630 -52860.5080 310.6527 -88317.5710 -52675.2558 309.1972 -12166.4636 98.4409 455895.1693 -31.5513 -27.6683 SMD 1863200 -17.0037 -4.31031 -13.1679 0 0 -29.9016 PRESSURE: 1863200 -11831 65.7538 343.612 65.7538 -11504.6 198.987 333.113 197.781 -13664.9 GPRESSURE: 1863200 494.231 73.4885 -68.2989 92.9942 693.388 140.897 194.55 41.5539 -1327.21 PRESSAVG: 1863200 566.704 75.3412 160.29 75.3412 738.117 -44.677 151.365 -46.9432 -1323.65 GPRESSAVG: 1863200 560.174 77.8837 160.188 62.3883 738.107 -55.8831 141.047 -31.6159 -1320.8 ENERGY: 1863200 6356.3589 12288.4226 5038.9640 256.9041 -113110.8659 1116.3317 1.0083 0.0000 35221.2560 -52831.6203 308.5867 -88052.8763 -52639.5375 310.0320 -12333.4968 -46.5289 456261.1290 -6.2751 -7.5054 LDB: ============= START OF LOAD BALANCING ============== 13856.5 LDB: ============== END OF LOAD BALANCING =============== 13856.5 SMD 1863300 -17.0786 -4.17649 -13.5532 0 -0 103.583 PRESSURE: 1863300 -11669.7 427.686 333.193 427.686 -11189.3 297.935 325.188 304.461 -13178.8 GPRESSURE: 1863300 557.731 230.68 245.609 198.376 660.41 322.971 110.138 281.249 -1151.34 PRESSAVG: 1863300 514.686 57.5429 198.334 57.5429 768.182 -49.9629 187.172 -46.276 -1276.77 GPRESSAVG: 1863300 521.37 45.7221 185.187 61.5572 753.655 -49.9451 186.696 -44.2027 -1273.54 ENERGY: 1863300 6368.2194 12171.3174 4970.1328 238.6243 -113137.0983 1105.8878 0.7847 0.0000 35465.6737 -52816.4583 310.7282 -88282.1321 -52622.3304 309.4314 -12012.6075 22.2677 456046.5749 2.0340 0.4955 LDB: ============= START OF LOAD BALANCING ============== 13858.8 LDB: TIME 13858.8 LOAD: AVG 1.49725 MAX 1.54506 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2155 LDB: TIME 13858.8 LOAD: AVG 1.49725 MAX 1.54506 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2155 LDB: ============== END OF LOAD BALANCING =============== 13858.8 SMD 1863400 -17.0557 -3.58965 -13.8692 0 -0 213.036 PRESSURE: 1863400 -11269.5 292.737 483.609 292.737 -10671 234.047 474.702 231.907 -12378 GPRESSURE: 1863400 848.973 259.859 211.252 12.577 1266.06 123.798 20.4085 324.043 -561.623 PRESSAVG: 1863400 471.12 49.6922 164.61 49.6922 651.255 75.1705 157.66 76.8273 -1142.71 GPRESSAVG: 1863400 468.597 52.2432 166.647 65.109 649.921 67.9003 160.626 78.7463 -1147.02 ENERGY: 1863400 6266.5257 12171.0971 4976.3736 239.9287 -113163.8324 1151.1247 0.4943 0.0000 35447.9678 -52910.3205 310.5730 -88358.2883 -52722.1276 310.3175 -11439.5134 517.8026 454258.8343 -6.7782 -9.5014 SMD 1863500 -16.9809 -3.40226 -13.5976 0 -0 118.307 PRESSURE: 1863500 -11471.3 141.161 149.569 141.161 -11415.1 156.775 144.747 145.062 -13124.9 GPRESSURE: 1863500 419.637 51.5676 161.26 24.4842 470.862 207.895 90.3076 185.382 -1080.96 PRESSAVG: 1863500 574.796 128.365 129.351 128.365 690.461 -21.1616 124.152 -25.1022 -1211.64 GPRESSAVG: 1863500 575.449 140.981 139.432 106.743 707.065 -12.7629 127.418 -39.2529 -1213.96 ENERGY: 1863500 6370.8476 12363.7303 5009.9980 249.5658 -113265.5236 1149.5955 0.5285 0.0000 35306.7165 -52814.5415 309.3355 -88121.2579 -52623.9871 309.9180 -12003.7814 -63.4872 455604.5164 17.8712 22.8505 SMD 1863600 -16.9865 -3.19897 -13.2398 0 0 -6.31206 PRESSURE: 1863600 -11446.7 43.5033 -98.3446 43.5033 -11407.5 -388.245 -104.053 -397.889 -13102.4 GPRESSURE: 1863600 533.931 -56.3387 -94.6949 -140.313 528.834 -78.5806 -127.688 57.4255 -1041.24 PRESSAVG: 1863600 590.195 154.546 86.1379 154.546 555.207 -52.244 79.0184 -61.0767 -1132.48 GPRESSAVG: 1863600 587.066 153.315 88.2907 165.297 559.694 -52.599 75.8979 -44.3663 -1128.53 ENERGY: 1863600 6448.1097 12123.2201 4979.0010 238.5869 -112919.6238 1037.5315 0.9826 0.0000 35231.6991 -52860.4929 308.6782 -88092.1920 -52682.8946 309.3726 -11985.5287 7.1736 455862.5312 4.3079 6.0772 SMD 1863700 -16.9548 -3.96512 -13.6586 0 -0 138.82 PRESSURE: 1863700 -12276.9 183.28 -0.749038 183.28 -11591.1 -264.151 -10.7465 -264.57 -13361.5 GPRESSURE: 1863700 80.8151 175.457 -87.2431 129.572 537.396 -73.5422 2.68942 31.4317 -1271.35 PRESSAVG: 1863700 461.785 7.47364 104.116 7.47364 658.158 37.9472 98.1488 31.1814 -1130.86 GPRESSAVG: 1863700 477.181 -3.93452 108.739 6.1949 658.149 34.8531 100.802 23.2588 -1135.25 ENERGY: 1863700 6388.1659 12149.2189 4976.8317 264.0898 -113001.2770 1076.8845 0.8682 0.0000 35230.5543 -52914.6637 308.6682 -88145.2179 -52721.1059 308.8400 -12409.8170 -217.7145 454771.2097 -3.6403 0.0279 SMD 1863800 -17.098 -4.39396 -13.7358 0 -0 165.285 PRESSURE: 1863800 -12135.4 -29.3726 -98.7587 -29.3726 -12274 32.7947 -110.041 21.693 -13086.6 GPRESSURE: 1863800 288.605 189.155 19.9263 71.256 524.494 63.0374 -68.3827 -89.7304 -903.791 PRESSAVG: 1863800 568.251 102.561 62.4062 102.561 591.782 46.23 52.8561 41.9101 -1158.5 GPRESSAVG: 1863800 561.313 108.606 58.8877 105.595 591.648 41.0336 62.7453 35.7945 -1155.84 ENERGY: 1863800 6442.7551 12165.9370 5026.3992 245.2296 -112908.4635 951.9699 1.7004 0.0000 35136.2871 -52938.1851 307.8423 -88074.4722 -52751.7710 309.1568 -12498.6538 -30.2304 454519.3425 0.5122 -0.9596 SMD 1863900 -17.3692 -4.24911 -13.4833 0 -0 77.2362 PRESSURE: 1863900 -12052.7 -147.5 -150.731 -147.5 -11918.8 109.066 -163.899 93.5919 -13378.5 GPRESSURE: 1863900 571.914 47.0195 -17.8793 -240.531 742.143 -64.0733 -29.5225 4.23676 -1432.16 PRESSAVG: 1863900 480.063 77.4835 172.19 77.4835 689.849 2.50732 158.469 -10.9499 -1101.52 GPRESSAVG: 1863900 476.939 76.6387 168.62 80.1325 687.314 8.85733 151.064 -11.4419 -1101.8 ENERGY: 1863900 6349.0787 12107.5773 4985.6604 253.9508 -113294.6848 1194.0665 1.1417 0.0000 35368.2954 -53034.9141 309.8750 -88403.2095 -52849.9504 308.7703 -12449.9870 -39.3675 454803.3888 22.7960 20.8165 SMD 1864000 -16.7546 -4.39997 -13.3599 0 -0 34.0143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1864000 -12217.7 -70.5177 306.709 -70.5177 -11575.7 283.501 298.852 269.869 -13148.6 GPRESSURE: 1864000 473.972 -165.586 298.917 48.9713 849.753 52.087 285.344 70.5991 -1076.79 PRESSAVG: 1864000 603.417 67.858 234.925 67.858 676.978 -4.35066 225.703 -21.6566 -1183.15 GPRESSAVG: 1864000 607.973 77.6142 233.938 55.5405 674.023 -2.71581 231.243 -21.6916 -1185.05 TIMING: 1864000 CPU: 13867.3, 0.0229831/step Wall: 13867.3, 0.0229831/step, 34.4428 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1864000 6365.8447 12170.3639 5008.1332 242.3898 -113282.3665 1120.8066 1.3374 0.0000 35417.1232 -52956.3678 310.3028 -88373.4910 -52772.2642 309.8282 -12314.0048 82.3105 454125.9019 32.4145 32.3149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1864000 WRITING COORDINATES TO DCD FILE AT STEP 1864000 WRITING COORDINATES TO RESTART FILE AT STEP 1864000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1864000 FINISHED WRITING RESTART VELOCITIES SMD 1864100 -16.8005 -4.05045 -13.4096 0 -0 50.9196 PRESSURE: 1864100 -12189.7 26.9291 7.52379 26.9291 -11352.9 -116.519 -1.6913 -127.866 -13598.1 GPRESSURE: 1864100 717.985 0.68472 -34.7919 89.3267 968.852 -8.36951 -39.8306 -13.6955 -1290.9 PRESSAVG: 1864100 460.516 -32.7568 56.857 -32.7568 704.575 -61.5674 48.2079 -75.1503 -1220.2 GPRESSAVG: 1864100 457.672 -42.8266 57.3717 -17.5391 694.339 -67.3047 40.1511 -64.549 -1207.71 ENERGY: 1864100 6400.1484 12106.1354 5107.8783 261.5397 -113240.1789 1277.4491 2.3406 0.0000 35142.5190 -52942.1684 307.8969 -88084.6874 -52757.4115 309.4047 -12380.2487 131.9789 454636.0951 -18.3684 -18.5668 SMD 1864200 -16.812 -3.9658 -13.5317 0 -0 92.9982 PRESSURE: 1864200 -12014.7 -20.3265 14.0735 -20.3265 -11486.9 64.028 3.77607 52.0256 -13533.8 GPRESSURE: 1864200 562.824 -113.947 -90.832 41.3763 632.909 -39.6419 -107.568 207.307 -1569.8 PRESSAVG: 1864200 611.526 32.8882 158.918 32.8882 744.911 27.2444 148.065 13.8091 -1361.29 GPRESSAVG: 1864200 602.292 37.8907 157.937 20.4762 754.25 29.8889 154.219 12.3744 -1368.35 ENERGY: 1864200 6364.8552 12241.4076 5046.4070 251.5834 -112921.5394 964.4260 1.5600 0.0000 35119.0535 -52932.2467 307.6913 -88051.3002 -52746.7707 308.5236 -12345.1232 -124.6903 455543.3370 -1.6165 -3.9353 SMD 1864300 -17.0734 -3.79367 -13.7539 0 -0 169.84 PRESSURE: 1864300 -11698 -163.642 -190.932 -163.642 -11428 -115.117 -199.599 -123.027 -13559.1 GPRESSURE: 1864300 866.528 164.541 -174.483 -14.4819 741.933 159.122 -250.271 -35.4284 -1393.27 PRESSAVG: 1864300 735.78 94.838 92.0008 94.838 611.242 99.1338 82.2254 91.4376 -1369.27 GPRESSAVG: 1864300 739.721 92.6488 95.0959 104.084 606.22 104.121 74.6615 94.5135 -1370.21 ENERGY: 1864300 6396.0860 12152.8309 4948.1737 240.3561 -113331.9878 1375.3877 1.0286 0.0000 35356.2883 -52861.8365 309.7698 -88218.1248 -52677.3782 309.2365 -12228.3772 71.7302 455285.1929 -7.4152 -8.0909 SMD 1864400 -17.1631 -4.18201 -13.3115 0 -0 15.8111 PRESSURE: 1864400 -11524 98.0813 -249.956 98.0813 -11581.5 52.1192 -251.987 43.7355 -13648.3 GPRESSURE: 1864400 422.662 104.832 -89.0623 72.1983 539.475 148.993 -253.851 259.77 -1411.12 PRESSAVG: 1864400 639.452 145.249 9.51871 145.249 713.276 -1.72584 2.73391 -9.53359 -1285.16 GPRESSAVG: 1864400 628.267 146.772 9.69642 141.436 719.787 3.40934 8.10772 -21.988 -1290.19 ENERGY: 1864400 6339.8104 12319.5782 4968.3431 257.0035 -112869.4834 1022.2248 0.6280 0.0000 35117.6233 -52844.2721 307.6788 -87961.8954 -52660.3666 309.1790 -12251.2685 -149.6600 456554.1135 22.5212 19.2877 SMD 1864500 -16.8198 -4.08667 -13.4431 0 -0 61.1657 PRESSURE: 1864500 -11121.5 204.648 -60.5846 204.648 -10904.1 -72.3039 -62.6456 -65.0704 -12937.8 GPRESSURE: 1864500 964.225 61.8396 43.3286 226.159 1091.64 -54.3569 -51.7845 87.1265 -1107.76 PRESSAVG: 1864500 522.846 104.741 74.1085 104.741 701.81 -4.50787 72.3401 -5.07426 -1279.2 GPRESSAVG: 1864500 530.805 91.7087 74.8848 98.0622 696.032 -9.58527 67.2851 0.599237 -1278.21 ENERGY: 1864500 6471.0013 12265.9451 4967.0918 255.9469 -113043.1563 1112.9741 0.3960 0.0000 35228.7141 -52741.0870 308.6521 -87969.8010 -52556.5939 309.1846 -11654.4739 316.0330 455552.3051 -18.1822 -17.1239 SMD 1864600 -17.2156 -4.18652 -13.6454 0 -0 131.119 PRESSURE: 1864600 -12195.2 -64.3658 255.307 -64.3658 -11992.3 203.672 252.245 213.6 -13917.6 GPRESSURE: 1864600 -147.556 -73.9926 266.177 43.796 162.944 133.028 195.295 225.217 -1966.42 PRESSAVG: 1864600 618.867 109.556 68.6654 109.556 589.015 47.8788 65.7411 58.4431 -1295.19 GPRESSAVG: 1864600 630.892 109.162 67.6183 110.673 593.558 43.1736 58.6905 62.0266 -1293.77 ENERGY: 1864600 6383.4003 12224.2194 4977.7304 260.8874 -112709.2770 755.6007 0.7195 0.0000 35363.6641 -52743.0552 309.8344 -88106.7193 -52547.0475 310.5783 -12701.6933 -650.3440 456093.3927 -29.1017 -23.1054 SMD 1864700 -17.5544 -4.47623 -13.7105 0 -0 153.382 PRESSURE: 1864700 -11420.7 -388.376 71.5963 -388.376 -11210.9 68.969 60.9222 70.7741 -12839.6 GPRESSURE: 1864700 898.671 -176.429 83.2229 -224.399 992.881 229.108 -0.596088 127.717 -795.629 PRESSAVG: 1864700 637.033 -14.9738 6.70786 -14.9738 640.117 -1.26747 0.836034 3.56833 -1265.65 GPRESSAVG: 1864700 632.28 -5.97259 0.374841 -6.12592 640.024 -1.37115 12.3844 -7.78219 -1253.15 ENERGY: 1864700 6357.2488 12275.9278 5007.5059 261.1752 -113211.2538 1081.7785 0.4144 0.0000 35448.9681 -52778.2351 310.5818 -88227.2032 -52585.2589 310.1518 -11823.6953 365.3078 454310.8210 3.8328 6.3846 SMD 1864800 -17.6341 -4.07053 -13.7215 0 -0 156.849 PRESSURE: 1864800 -11926.2 153.923 392.562 153.923 -11091.1 -119.924 379.733 -109.551 -13081.4 GPRESSURE: 1864800 460.549 301.173 297.984 139.336 766.92 9.32844 142.369 -60.6263 -1267.66 PRESSAVG: 1864800 500.697 101.541 217.631 101.541 736.751 49.0039 206.076 55.7173 -1209.28 GPRESSAVG: 1864800 499.782 106.061 213.457 91.8823 739.005 52.6712 207.874 62.1478 -1218.28 ENERGY: 1864800 6394.1751 12223.1862 4983.3633 236.5997 -113014.7870 1071.9421 0.5227 0.0000 35393.0777 -52711.9202 310.0921 -88104.9979 -52526.7576 311.0293 -12032.8967 -13.3975 455117.3525 9.3901 6.8341 SMD 1864900 -17.1512 -3.81867 -13.837 0 -0 196.629 PRESSURE: 1864900 -11794 -300.92 366.116 -300.92 -10914.8 17.6644 359.446 34.2362 -12997.1 GPRESSURE: 1864900 717.468 -73.8181 291.147 -95.9976 832.067 -30.9741 343.012 25.0915 -906.75 PRESSAVG: 1864900 671.006 71.2495 82.2123 71.2495 599.825 26.0451 74.6913 40.5401 -1220.62 GPRESSAVG: 1864900 666.453 60.2869 96.2671 79.6332 593.357 26.3149 77.1544 37.3291 -1205.15 ENERGY: 1864900 6333.2245 12321.3354 4993.0370 219.9961 -112928.8430 1125.3224 1.2971 0.0000 35316.9287 -52617.7017 309.4250 -87934.6304 -52436.0114 310.6229 -11901.9589 214.2618 456472.5394 16.7364 18.2204 SMD 1865000 -16.8038 -3.68797 -13.4066 0 -0 46.7719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1865000 -11477.8 -361.308 -142.735 -361.308 -11658.8 -180.157 -148.576 -169.366 -13857.9 GPRESSURE: 1865000 752.81 -118.455 122.872 -185.972 797.73 -30.1783 -100.683 44.9171 -1452.81 PRESSAVG: 1865000 596.242 18.444 73.0565 18.444 560.242 36.8584 66.8559 50.6906 -1147.43 GPRESSAVG: 1865000 597.839 22.9108 63.8102 10.0404 562.104 22.346 52.7374 61.5383 -1154.31 TIMING: 1865000 CPU: 13890.4, 0.0231444/step Wall: 13890.4, 0.0231444/step, 34.678 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1865000 6424.2052 12246.3358 5031.7810 231.8106 -112937.6057 1041.8754 1.2748 0.0000 35312.6904 -52647.6325 309.3878 -87960.3229 -52461.3218 310.1832 -12331.5138 32.5770 455790.4832 3.0195 1.8778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1865000 WRITING COORDINATES TO DCD FILE AT STEP 1865000 WRITING COORDINATES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART VELOCITIES SMD 1865100 -16.9505 -3.59653 -13.3929 0 -0 41.6396 PRESSURE: 1865100 -11702.8 200.8 61.4771 200.8 -11078.5 -240.746 56.6426 -236.741 -12955.6 GPRESSURE: 1865100 662.407 13.8275 168.816 88.5187 1120.03 11.9612 117.712 116.426 -829.929 PRESSAVG: 1865100 572.278 63.6398 -26.3947 63.6398 606.516 40.5535 -29.4752 46.4277 -1137.99 GPRESSAVG: 1865100 567.883 49.429 -25.5957 71.3287 602.717 57.631 -24.6544 37.7796 -1147.16 ENERGY: 1865100 6455.4511 12274.3189 4968.7849 241.8487 -113187.7942 1294.0328 0.5247 0.0000 35223.8985 -52728.9345 308.6099 -87952.8330 -52544.2455 309.7286 -11912.2705 317.5025 453963.0001 13.6024 7.8126 SMD 1865200 -16.8666 -3.88532 -13.5204 0 -0 85.6062 PRESSURE: 1865200 -11372.5 142.306 -239.644 142.306 -11953.9 297.911 -237.018 299.096 -13691.7 GPRESSURE: 1865200 682.204 90.5322 -85.1266 204.673 548.584 215.811 34.7042 203.625 -1273.34 PRESSAVG: 1865200 704.362 148.418 9.7589 148.418 491.82 78.6132 8.81919 85.0394 -1166.66 GPRESSAVG: 1865200 703.995 157.021 15.0763 146.791 495.486 69.6507 6.13671 83.0907 -1162.64 ENERGY: 1865200 6389.5095 12299.2589 5019.0639 256.8870 -113091.4245 1067.0277 0.1949 0.0000 35253.4214 -52806.0612 308.8686 -88059.4826 -52618.3897 310.3472 -12339.3897 -14.1826 454423.8870 9.8413 12.2792 SMD 1865300 -17.1597 -3.89774 -13.3701 0 -0 33.0511 PRESSURE: 1865300 -11508.3 47.5331 328.584 47.5331 -11980.3 146.423 329.534 154.884 -13466.2 GPRESSURE: 1865300 630.658 201.209 310.281 -16.7647 423.798 36.9493 197.758 -101.248 -1314.19 PRESSAVG: 1865300 529.883 99.8695 -23.1096 99.8695 705.455 -26.0716 -21.5765 -20.5579 -1234.3 GPRESSAVG: 1865300 533.496 104.188 -19.6416 96.9906 701.407 -38.2986 -5.95879 -19.9948 -1235.68 ENERGY: 1865300 6433.5169 12101.6594 4988.4157 253.6134 -113048.9734 1004.4385 0.6502 0.0000 35315.3256 -52951.3539 309.4109 -88266.6794 -52763.8151 309.7056 -12318.2713 -86.5777 455830.1818 0.3459 -0.2605 SMD 1865400 -17.153 -3.63067 -13.1806 0 0 -33.1476 PRESSURE: 1865400 -11102.8 13.7704 298.219 13.7704 -11111 -56.0957 289.598 -50.8147 -12576 GPRESSURE: 1865400 887.565 -23.6478 119.581 -217.065 824.325 11.4062 188.001 -171.585 -712.495 PRESSAVG: 1865400 595.546 86.7232 33.1388 86.7232 542.559 49.7924 31.0659 58.6741 -1104.79 GPRESSAVG: 1865400 591.634 102.742 34.4259 86.035 547.96 63.6115 11.3882 58.5089 -1112.69 ENERGY: 1865400 6467.6789 12111.5430 4947.3907 227.0379 -113456.5621 1387.0212 0.5853 0.0000 35306.7386 -53008.5666 309.3357 -88315.3051 -52826.5348 309.1268 -11596.6046 333.1320 455131.5978 11.1052 8.9690 SMD 1865500 -17.2409 -3.1625 -13.2987 0 -0 7.5304 PRESSURE: 1865500 -11123.2 460.194 28.7824 460.194 -11686.3 81.8809 22.1279 80.4837 -12892.6 GPRESSURE: 1865500 836.696 196.823 -113.721 366.03 470.188 -64.7976 49.0368 145.572 -1129.26 PRESSAVG: 1865500 555.184 30.2732 -27.5332 30.2732 558.168 84.8658 -34.6327 85.5053 -1174.57 GPRESSAVG: 1865500 553.327 20.8487 -39.3527 21.9554 565.952 90.4745 -28.3867 86.433 -1169.92 ENERGY: 1865500 6441.3822 12029.6233 4983.2919 253.8627 -113121.0809 962.5809 1.2766 0.0000 35427.7686 -53021.2947 310.3961 -88449.0634 -52837.1289 309.5954 -11900.7051 59.2084 455626.1212 -20.4060 -16.8819 SMD 1865600 -17.4108 -2.99718 -13.5082 0 -0 79.9746 PRESSURE: 1865600 -10824.6 -145.696 165.285 -145.696 -11759.6 -148.225 156.356 -153.75 -12992.9 GPRESSURE: 1865600 1130.32 -127.542 -73.7793 -54.9938 390.342 -137.18 0.706317 -214.463 -975.781 PRESSAVG: 1865600 561.337 58.8697 46.381 58.8697 574.611 -27.0689 40.0359 -27.2802 -1110.76 GPRESSAVG: 1865600 571.129 54.1508 52.5977 58.2045 573.942 -28.2059 52.7355 -25.1317 -1107.28 ENERGY: 1865600 6463.5992 12178.0954 4963.6137 247.8412 -112914.1387 926.9486 1.7383 0.0000 35157.6511 -52974.6512 308.0295 -88132.3023 -52784.3343 309.3051 -11859.0503 181.6273 456047.3237 8.3969 12.5980 SMD 1865700 -17.4997 -3.54531 -14.2795 0 -0 347.574 PRESSURE: 1865700 -11780.1 203.13 -41.759 203.13 -11460.6 31.7925 -51.1256 30.7004 -13539 GPRESSURE: 1865700 339.274 186.63 -29.0636 130.294 737.786 90.7536 -61.1006 12.9354 -1340.24 PRESSAVG: 1865700 579.031 -55.73 18.9496 -55.73 666.939 -16.2356 11.0791 -18.9945 -1237.99 GPRESSAVG: 1865700 577.743 -71.1643 25.0422 -44.8108 661.309 -14.0377 12.3619 -26.8343 -1236.77 ENERGY: 1865700 6431.4296 12311.2656 4998.9687 246.7642 -113426.2648 1118.7340 1.8069 0.0000 35295.8148 -53021.4810 309.2400 -88317.2958 -52834.4226 309.6904 -12259.8882 -87.7270 455104.7012 2.6592 0.7607 SMD 1865800 -17.8111 -4.1364 -14.0918 0 -0 282.004 PRESSURE: 1865800 -12010.8 7.83987 -56.3778 7.83987 -11673.4 -86.4915 -67.8103 -83.8558 -13516.3 GPRESSURE: 1865800 530.823 -73.8744 134.376 -266.628 858.455 163.48 127.557 -112.522 -1187.32 PRESSAVG: 1865800 598.416 -14.054 23.5083 -14.054 797.851 -23.7981 8.51496 -20.5038 -1323.38 GPRESSAVG: 1865800 602.887 -0.692793 32.9722 -13.5889 796.876 -23.5593 -0.139131 -19.1594 -1323.54 ENERGY: 1865800 6493.8230 12184.5842 5014.3378 245.4629 -113243.2489 1160.8758 0.9583 0.0000 35217.4768 -52925.7302 308.5536 -88143.2070 -52731.5085 309.8485 -12400.1622 67.3179 454338.2592 24.2948 25.4086 SMD 1865900 -18.0122 -4.40891 -13.8023 0 -0 181.111 PRESSURE: 1865900 -12353 -209.201 -34.1192 -209.201 -11693.9 -118.054 -34.2087 -121.813 -13314.1 GPRESSURE: 1865900 215.601 -244.706 -51.256 -120.945 655.625 34.7478 -49.8238 -262.467 -1135.43 PRESSAVG: 1865900 528.445 -45.5662 -16.246 -45.5662 557.554 -32.6425 -22.3991 -31.9533 -1125.37 GPRESSAVG: 1865900 510.032 -40.308 -24.4217 -46.41 562.528 -40.4747 -16.1048 -40.2249 -1119.52 ENERGY: 1865900 6548.0998 12236.1228 5061.2905 234.5787 -113358.0898 1133.8273 1.0668 0.0000 35201.2830 -52941.8208 308.4117 -88143.1038 -52759.1731 309.8992 -12453.6769 -88.0673 454510.6896 -13.1245 -15.6547 SMD 1866000 -17.5022 -3.68257 -13.9395 0 -0 228.404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1866000 -11323 62.8633 -98.2219 62.8633 -11743.1 18.755 -102.235 5.82328 -12931.3 GPRESSURE: 1866000 802.63 108.227 36.0698 22.1862 746.584 230.72 75.819 48.2458 -988.207 PRESSAVG: 1866000 637.746 -39.9211 77.3892 -39.9211 644.506 -78.7609 75.2013 -87.9523 -1203.09 GPRESSAVG: 1866000 640.987 -54.7114 78.0582 -40.2401 633.768 -75.9328 74.714 -78.7883 -1203.34 TIMING: 1866000 CPU: 13913.3, 0.0229113/step Wall: 13913.3, 0.0229113/step, 34.3224 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1866000 6493.5807 12193.9560 5020.8159 241.8120 -113410.3359 1244.8153 1.8459 0.0000 35314.9367 -52898.5735 309.4075 -88213.5102 -52711.4753 310.4072 -11999.1707 187.0023 453997.8868 26.3869 23.8049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1866000 WRITING COORDINATES TO DCD FILE AT STEP 1866000 WRITING COORDINATES TO RESTART FILE AT STEP 1866000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1866000 FINISHED WRITING RESTART VELOCITIES SMD 1866100 -17.1255 -3.34389 -13.7532 0 -0 163.357 PRESSURE: 1866100 -12028.4 -171.453 28.5305 -171.453 -12317.1 -588.795 25.8456 -598.967 -13505 GPRESSURE: 1866100 18.1204 -45.9189 118.496 29.6052 190.913 -239.833 61.5858 -337.74 -1700.31 PRESSAVG: 1866100 694.821 -75.9568 7.12274 -75.9568 548.883 -133.91 1.69544 -141.103 -1165.58 GPRESSAVG: 1866100 695.658 -60.1259 2.41845 -80.2327 557.954 -122.421 2.5201 -140.273 -1172.98 ENERGY: 1866100 6492.8677 12309.5528 4983.4712 257.4901 -113131.3626 1039.7622 2.8037 0.0000 35215.7130 -52829.7019 308.5382 -88045.4150 -52645.4314 310.0210 -12616.8284 -497.0937 455954.8917 26.0412 26.8785 SMD 1866200 -16.9396 -4.0455 -13.7683 0 -0 168.23 PRESSURE: 1866200 -11439.4 -393.124 169.175 -393.124 -11001.9 -474.266 172.901 -473.847 -13240.3 GPRESSURE: 1866200 754.258 -157.757 306.511 -131.506 1229.22 -376.326 233.812 -289.187 -982.928 PRESSAVG: 1866200 765.134 -92.1558 47.696 -92.1558 506.543 -26.6358 49.1849 -29.0679 -1302.91 GPRESSAVG: 1866200 769.616 -87.2729 55.2204 -80.0729 496.026 -37.4666 34.7237 -22.2955 -1300.15 ENERGY: 1866200 6511.8241 12131.1534 4991.4303 244.2048 -113333.5550 1323.2479 0.5526 0.0000 35294.1407 -52837.0013 309.2253 -88131.1420 -52644.7097 310.3306 -11893.8543 333.5179 455613.4638 -10.4118 -11.5039 SMD 1866300 -16.851 -3.86346 -13.8634 0 -0 200.935 PRESSURE: 1866300 -11476.7 -287.192 60.5808 -287.192 -11847.4 -382.731 60.4714 -387.503 -13341.8 GPRESSURE: 1866300 432.502 -91.2945 -37.2233 -182.131 252.771 -404.247 106.186 -333.338 -1476.98 PRESSAVG: 1866300 662.216 43.856 206.5 43.856 607.26 71.7903 208.565 68.6202 -1230.66 GPRESSAVG: 1866300 653.715 28.053 194.774 40.2097 614.399 74.9252 212.188 54.8547 -1234.54 ENERGY: 1866300 6418.9647 12351.9672 4991.3115 243.6715 -113154.4066 1017.4853 0.4493 0.0000 35298.2748 -52832.2823 309.2615 -88130.5571 -52650.1226 309.8503 -12221.9857 -263.9026 456581.6535 12.9374 11.1899 SMD 1866400 -17.1234 -3.48295 -14.0978 0 -0 282.026 PRESSURE: 1866400 -11497.8 -230.84 263.33 -230.84 -11254.5 -115.656 255.678 -129.044 -13493.7 GPRESSURE: 1866400 760.242 -131.8 472.303 -122.953 725.525 -143.595 410.241 -111.711 -1427.13 PRESSAVG: 1866400 603.047 33.7472 36.2323 33.7472 649.77 -13.3778 32.0712 -21.3195 -1316.38 GPRESSAVG: 1866400 619.758 47.2305 36.9156 30.0623 649.857 -19.8392 32.8347 -15.0355 -1318.41 ENERGY: 1866400 6396.2352 12229.6899 4982.9408 237.8897 -113007.3967 1028.9978 1.0505 0.0000 35271.5438 -52859.0489 309.0273 -88130.5928 -52673.7884 309.4199 -12081.9676 19.5464 456639.2601 -21.1884 -16.2658 SMD 1866500 -17.3792 -3.85187 -13.9791 0 -0 240.422 PRESSURE: 1866500 -11655.3 22.907 -107.473 22.907 -11599.8 -152.356 -119.736 -170.827 -13392.3 GPRESSURE: 1866500 656.292 -6.89576 -126.519 -52.1132 561.889 -55.8866 -5.53566 78.3417 -1280.11 PRESSAVG: 1866500 473.963 -76.4346 53.5983 -76.4346 726.033 -24.2837 43.577 -39.1829 -1239.93 GPRESSAVG: 1866500 475.436 -78.0637 51.3341 -72.6374 723.296 -25.6056 50.7872 -45.4317 -1231.63 ENERGY: 1866500 6438.3101 12278.9755 5012.2881 263.7242 -113336.9320 1259.3839 1.5349 0.0000 35259.2579 -52823.4575 308.9197 -88082.7154 -52631.5674 309.2355 -12215.7952 -20.6425 456064.4168 -13.3103 -10.9663 SMD 1866600 -16.6997 -4.61951 -13.2736 0 0 -5.00668 PRESSURE: 1866600 -12024.1 -237.923 -1.92558 -237.923 -11033.5 168.43 -7.68235 155.04 -13522.9 GPRESSURE: 1866600 594.502 -140.648 -79.1158 -116.309 709.044 254.769 30.4338 105.16 -1376.64 PRESSAVG: 1866600 522.164 11.2359 162.507 11.2359 699.518 -55.0865 156.438 -71.8054 -1243.45 GPRESSAVG: 1866600 513.849 10.4573 164.578 16.0352 693.544 -48.2812 154.241 -60.3932 -1245.25 ENERGY: 1866600 6355.8660 12151.3565 5008.7366 236.2878 -113093.8424 1120.9674 0.9093 0.0000 35461.4172 -52758.3016 310.6909 -88219.7187 -52566.0480 310.0509 -12193.4779 -24.3635 456098.0553 -7.2560 -12.6177 SMD 1866700 -16.1947 -4.64538 -13.1639 0 0 -43.4471 PRESSURE: 1866700 -12455.5 -202.208 111.266 -202.208 -11532.4 40.9227 103.861 31.7986 -13247.1 GPRESSURE: 1866700 202.699 157.209 130.241 -32.9491 451.898 -135.37 -12.059 -5.35779 -1279.43 PRESSAVG: 1866700 508.755 38.0717 52.9961 38.0717 826.024 25.8104 46.5605 12.452 -1385.5 GPRESSAVG: 1866700 519.167 40.8924 42.8226 26.2797 834.025 17.1369 46.8465 17.0071 -1394.23 ENERGY: 1866700 6384.8440 12253.3271 5078.1522 257.7911 -112821.8282 764.8489 0.7021 0.0000 35275.0830 -52807.0798 309.0583 -88082.1628 -52620.6554 309.8988 -12411.6525 -208.2762 455986.2472 -16.9063 -13.6786 SMD 1866800 -16.9116 -4.08693 -13.2409 0 0 -17.0534 PRESSURE: 1866800 -12013.8 -118.128 44.7356 -118.128 -11819.2 57.0114 38.3107 46.2776 -14357 GPRESSURE: 1866800 556.774 11.7407 -148.577 -30.768 531.241 -163.482 -96.3098 46.5336 -1957.63 PRESSAVG: 1866800 586.471 2.3683 -19.5841 2.3683 878.42 54.6662 -29.5956 47.0577 -1365.61 GPRESSAVG: 1866800 577.945 -11.846 -6.23277 10.1158 871.439 65.574 -38.7936 38.3186 -1361 ENERGY: 1866800 6400.1053 12244.7925 5076.3671 244.8790 -113205.3015 943.7256 0.7712 0.0000 35444.3112 -52850.3496 310.5410 -88294.6609 -52666.0742 310.0238 -12730.0229 -289.8702 455112.0151 33.0930 29.4596 SMD 1866900 -17.7126 -3.76762 -13.2364 0 0 -18.9779 PRESSURE: 1866900 -11851.9 -91.6201 51.2383 -91.6201 -10740.9 231.216 43.3905 218.222 -13841.5 GPRESSURE: 1866900 664.703 -40.1178 -59.1125 24.8426 1119.39 177.814 21.8532 164.883 -1311.33 PRESSAVG: 1866900 558.223 17.3462 46.8257 17.3462 844.29 60.9971 39.4916 48.3012 -1405.97 GPRESSAVG: 1866900 548.82 20.8592 49.0135 16.5228 841.714 58.1878 47.2027 58.1251 -1402.18 ENERGY: 1866900 6432.5083 12249.4321 5033.4742 255.7882 -113250.5433 942.4106 1.1375 0.0000 35437.8533 -52897.9390 310.4844 -88335.7924 -52709.4038 310.3898 -12144.7701 157.5886 453525.7257 -1.1515 -3.8806 SMD 1867000 -17.4002 -4.02266 -13.3659 0 -0 25.6693 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1867000 WRITING COORDINATES TO RESTART FILE AT STEP 1867000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1867000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1867000 -11220.8 169.103 389.073 169.103 -11257.3 -78.6221 378.748 -81.3119 -13466.2 GPRESSURE: 1867000 822.903 -21.4002 288.192 139.57 531.669 -116.613 334.366 -109.553 -1346.4 PRESSAVG: 1867000 579.901 -38.1081 2.34616 -38.1081 738.847 -1.32394 -7.39665 -9.3234 -1341.17 GPRESSAVG: 1867000 583.728 -35.2895 -11.2859 -45.0818 738.254 -3.98005 0.107475 -13.5312 -1343.25 TIMING: 1867000 CPU: 13936.3, 0.0229679/step Wall: 13936.3, 0.0229679/step, 34.4008 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1867000 6328.5457 12147.5492 5061.5816 253.0685 -113049.9995 908.8932 1.0416 0.0000 35429.5123 -52919.8074 310.4114 -88349.3197 -52732.4736 310.2354 -11981.4458 2.7230 454251.2152 -7.4734 -7.0907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1867000 SMD 1867100 -16.9164 -4.19459 -13.5338 0 -0 83.639 PRESSURE: 1867100 -11611.9 -493.197 85.067 -493.197 -11134.5 413.98 75.0368 413.804 -13533.7 GPRESSURE: 1867100 387.966 -440.851 157.323 -377.739 686.429 260.407 34.4211 321.837 -1594.37 PRESSAVG: 1867100 584.453 48.4743 13.3131 48.4743 740.691 -29.5964 2.72927 -30.109 -1452.91 GPRESSAVG: 1867100 588.39 41.4063 18.5115 58.1138 745.55 -36.7347 -19.6583 -23.0417 -1450.61 ENERGY: 1867100 6421.9963 12252.8179 5033.9678 268.4292 -112952.5570 861.1832 1.5120 0.0000 35229.8070 -52882.8435 308.6617 -88112.6506 -52695.7171 310.1741 -12093.3438 -173.3252 454034.4226 -42.5889 -38.8903 SMD 1867200 -16.8773 -4.13293 -13.454 0 -0 55.5983 PRESSURE: 1867200 -11697.7 -283.282 -120.053 -283.282 -11811.3 214.129 -129.422 213.953 -13594.4 GPRESSURE: 1867200 397.535 -47.3044 -50.2721 36.4136 422.479 128.556 -99.3749 161.832 -1695.03 PRESSAVG: 1867200 679.226 -56.7791 -97.3856 -56.7791 726.591 48.8265 -107.524 50.3091 -1332.05 GPRESSAVG: 1867200 691.166 -45.9657 -89.9767 -61.5823 730.451 54.1176 -80.1516 41.0903 -1335.18 ENERGY: 1867200 6333.1312 12317.5598 5138.2086 258.9509 -112992.1451 845.2924 0.6900 0.0000 35155.4114 -52942.9008 308.0099 -88098.3122 -52752.9098 309.3912 -12367.8154 -291.6723 454059.1122 24.5891 28.8132 LDB: ============= START OF LOAD BALANCING ============== 13948.5 LDB: ============== END OF LOAD BALANCING =============== 13948.5 SMD 1867300 -16.8657 -3.86419 -13.1986 0 0 -33.4807 PRESSURE: 1867300 -11801.6 -282.027 44.7609 -282.027 -11609 -271.187 32.8781 -284.59 -13544.3 GPRESSURE: 1867300 386.891 -111.922 52.4101 -225.013 783.88 -12.3095 -14.8788 -80.4531 -1414.8 PRESSAVG: 1867300 630.829 -63.8301 40.0542 -63.8301 589.136 65.1207 32.3616 58.863 -1276.02 GPRESSAVG: 1867300 618.632 -71.7611 43.4876 -57.6592 591.165 71.4041 21.7945 61.871 -1272.48 ENERGY: 1867300 6428.1285 12361.0133 5055.5670 247.0697 -113254.4923 1029.5880 1.4568 0.0000 35183.5744 -52948.0946 308.2566 -88131.6690 -52764.3984 309.0641 -12318.2885 -81.3423 453316.2458 -18.6862 -20.8928 LDB: ============= START OF LOAD BALANCING ============== 13950.9 LDB: TIME 13950.9 LOAD: AVG 1.51156 MAX 1.56481 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23053 LDB: TIME 13950.9 LOAD: AVG 1.51156 MAX 1.56481 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23053 LDB: ============== END OF LOAD BALANCING =============== 13950.9 SMD 1867400 -17.116 -3.56698 -12.9273 0 0 -128.087 PRESSURE: 1867400 -11832.2 -4.96818 -187.368 -4.96818 -12213.1 152.02 -196.965 136.441 -13786 GPRESSURE: 1867400 572.4 8.98663 -265.395 -27.2224 298.813 292.287 -169.481 192.804 -1423.82 PRESSAVG: 1867400 510.612 -11.342 14.4622 -11.342 653.374 49.3299 5.14797 34.712 -1194.17 GPRESSAVG: 1867400 518.187 -3.09923 3.87354 -13.3385 649.841 47.1577 10.9033 35.213 -1195.75 ENERGY: 1867400 6420.8196 12280.4616 5013.5294 241.4030 -112919.6563 796.5662 1.1256 0.0000 35261.9707 -52903.7801 308.9435 -88165.7509 -52720.8033 309.5344 -12610.4130 -184.2038 454982.4553 -10.0614 -9.2410 SMD 1867500 -17.5494 -3.66566 -13.0423 0 0 -88.4887 PRESSURE: 1867500 -12017.8 -36.7133 -167.274 -36.7133 -11464.7 374.117 -173.207 366.209 -13805.6 GPRESSURE: 1867500 589.53 12.1048 -170.656 81.8095 668.883 400.421 162.393 234.434 -1428.28 PRESSAVG: 1867500 625.063 106.466 80.1578 106.466 534.651 63.0055 74.7175 54.3259 -1129.74 GPRESSAVG: 1867500 617.83 98.1543 85.7133 95.491 539.942 58.7037 70.9128 56.1133 -1127.62 ENERGY: 1867500 6364.1917 12319.7968 5002.4370 247.7305 -113198.7713 1133.8934 0.8555 0.0000 35160.1837 -52969.6827 308.0517 -88129.8664 -52778.8259 309.6543 -12429.3643 -56.6206 454926.7903 9.9919 10.0499 SMD 1867600 -17.4699 -3.93417 -13.2213 0 0 -26.657 PRESSURE: 1867600 -12183.7 -177.69 158.4 -177.69 -11295 63.2029 154.73 55.4384 -13448 GPRESSURE: 1867600 176.6 58.8515 40.1717 -21.4764 708.007 85.5956 82.4179 -80.6678 -1187.26 PRESSAVG: 1867600 552.938 -45.5461 22.7256 -45.5461 548.17 130.89 17.6382 124.872 -1184.66 GPRESSAVG: 1867600 557.882 -36.115 24.5835 -43.5128 543.666 129.52 16.9761 116.533 -1189.41 ENERGY: 1867600 6356.5220 12260.6291 5095.1708 263.6605 -113173.2158 1014.2456 0.5190 0.0000 35267.0139 -52915.4549 308.9876 -88182.4688 -52728.4804 309.6123 -12308.8714 -100.8839 455332.3594 -27.8499 -29.2881 SMD 1867700 -17.3616 -4.54584 -13.1589 0 0 -48.6612 PRESSURE: 1867700 -11959.6 -65.9028 -183.609 -65.9028 -11314.5 343.239 -194.827 339.443 -12837.7 GPRESSURE: 1867700 553.335 -44.7743 -114.207 -22.5722 1010.11 64.0225 -123.117 288.607 -834.841 PRESSAVG: 1867700 576.96 -54.8949 29.4938 -54.8949 654.442 64.7229 21.5285 59.3032 -1156.7 GPRESSAVG: 1867700 574.303 -58.1176 31.0689 -48.6373 659.232 64.3605 17.6067 59.418 -1154.41 ENERGY: 1867700 6398.5622 12241.7104 5048.7505 251.9833 -113661.7475 1324.6546 2.2796 0.0000 35525.7803 -52868.0266 311.2548 -88393.8069 -52683.1193 310.3913 -12037.2968 242.8684 455260.3508 24.9010 26.3758 SMD 1867800 -16.5194 -4.36217 -12.9786 0 0 -111.665 PRESSURE: 1867800 -11869.5 101.102 -27.9798 101.102 -12157 308.4 -33.1463 299.481 -13126.2 GPRESSURE: 1867800 662.506 181.119 -53.6384 -41.7091 245.403 310.872 74.428 99.3629 -1094.72 PRESSAVG: 1867800 531.153 -72.3042 98.983 -72.3042 547.46 104.054 90.5363 96.986 -1157.03 GPRESSAVG: 1867800 530.569 -75.2334 91.2818 -79.3089 543.957 111.757 89.1329 101.403 -1156.25 ENERGY: 1867800 6354.1808 12280.6985 5085.8648 266.5878 -113317.2844 1126.7354 1.8046 0.0000 35337.3982 -52864.0143 309.6043 -88201.4124 -52677.3506 310.1413 -12384.2407 -62.2716 454976.8169 -26.1379 -27.2412 SMD 1867900 -16.7164 -4.12459 -12.9101 0 0 -135.801 PRESSURE: 1867900 -11682.7 -204.363 -108.643 -204.363 -11757.7 153.878 -118.549 146.26 -13124.2 GPRESSURE: 1867900 802.302 128.458 -129.706 89.0891 623.45 26.1823 -96.4643 -125.614 -839.758 PRESSAVG: 1867900 556.91 25.2056 35.7899 25.2056 583.324 30.9522 27.7501 24.0564 -1129.98 GPRESSAVG: 1867900 550.512 34.0223 31.8124 31.3636 591.213 28.8207 40.9353 21.6989 -1127.29 ENERGY: 1867900 6380.7477 12285.2970 5007.3011 247.8482 -113456.7798 1199.3400 2.2855 0.0000 35500.4748 -52833.4856 311.0331 -88333.9604 -52650.7874 310.3630 -12188.1872 195.3313 454199.4005 3.4182 4.8108 SMD 1868000 -17.004 -4.21178 -12.8665 0 0 -151.289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1868000 -11645.7 -222.996 579.282 -222.996 -12153.2 -170.403 566.412 -178.236 -13108.7 GPRESSURE: 1868000 565.526 -80.9079 364.906 -118.957 199.852 -208.367 349.583 -88.2251 -1140.35 PRESSAVG: 1868000 575.968 12.0989 85.2242 12.0989 536.571 82.9113 71.8784 73.0483 -1129.85 GPRESSAVG: 1868000 582.992 -0.610571 89.5255 10.8276 526.191 84.1941 72.9533 71.0361 -1127.74 TIMING: 1868000 CPU: 13959.3, 0.0230295/step Wall: 13959.3, 0.0230295/step, 34.4866 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1868000 6404.4787 12235.2060 5043.2580 244.1958 -113010.7253 1039.0891 1.4219 0.0000 35283.6327 -52759.4431 309.1332 -88043.0758 -52571.1430 310.0462 -12302.5528 -124.9906 454383.5412 -5.7701 -6.1845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1868000 WRITING COORDINATES TO DCD FILE AT STEP 1868000 WRITING COORDINATES TO RESTART FILE AT STEP 1868000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1868000 FINISHED WRITING RESTART VELOCITIES SMD 1868100 -17.2545 -4.51753 -13.3892 0 -0 29.9334 PRESSURE: 1868100 -11480.2 -132.302 347.664 -132.302 -12215.7 -11.5749 329.212 -19.4259 -13259.5 GPRESSURE: 1868100 575.333 -32.1658 209.893 -23.116 66.6821 -38.3334 60.9796 -39.4289 -1257.72 PRESSAVG: 1868100 547.372 -47.4181 196.216 -47.4181 586.936 -4.18393 180.638 -13.8882 -1058.53 GPRESSAVG: 1868100 539.116 -39.49 193.308 -47.3804 581.758 1.01578 176.855 -14.5774 -1066.24 ENERGY: 1868100 6363.2863 12377.2891 5006.2664 262.6762 -112891.7187 867.0838 1.8374 0.0000 35245.8237 -52767.4559 308.8020 -88013.2796 -52585.2224 310.0889 -12318.4771 -205.2344 454678.7898 25.2603 18.2131 SMD 1868200 -16.9781 -4.05283 -13.6375 0 -0 115.86 PRESSURE: 1868200 -11426.1 -374.994 314.114 -374.994 -11935 303.758 303.182 297.774 -13902.9 GPRESSURE: 1868200 489.461 -262.593 198.56 -285.993 373.103 353.427 113.104 166.609 -1562.24 PRESSAVG: 1868200 668.681 -29.6365 124.818 -29.6365 568.041 147.377 105.727 143.273 -1220.5 GPRESSAVG: 1868200 672.189 -31.4267 124.625 -26.5995 570.907 140.022 108.546 139.676 -1222.21 ENERGY: 1868200 6439.1660 12270.8832 5036.2015 255.4380 -113188.0566 971.1758 1.0343 0.0000 35463.3293 -52750.8284 310.7076 -88214.1577 -52568.0764 310.3399 -12421.3137 -233.2270 454217.6681 5.4071 6.9605 SMD 1868300 -16.7593 -3.64989 -13.324 0 -0 6.59281 PRESSURE: 1868300 -11862.2 68.622 299.334 68.622 -11760.8 -85.8658 296.922 -95.382 -13617.6 GPRESSURE: 1868300 371.214 280.898 338 52.0265 99.2419 -144.031 119.045 -2.10642 -1618.93 PRESSAVG: 1868300 690.639 -51.8349 204.789 -51.8349 585.003 -12.1868 198.454 -18.5399 -1257.24 GPRESSAVG: 1868300 692.413 -48.1309 210.439 -62.6351 581.297 -12.677 186.176 -8.80624 -1255.47 ENERGY: 1868300 6350.2805 12311.1818 5043.9296 256.5498 -113343.9585 987.8125 0.4288 0.0000 35639.7920 -52753.9835 312.2537 -88393.7754 -52568.3016 311.2360 -12413.5253 -382.8260 454143.4287 6.1327 6.0803 SMD 1868400 -16.8576 -3.93599 -13.8055 0 -0 173.513 PRESSURE: 1868400 -11001.6 -547.357 276.287 -547.357 -10924.1 226.448 271.22 208.908 -12888.2 GPRESSURE: 1868400 908.263 -444.6 386.173 -288.957 972.311 154.456 253.631 89.9599 -773.968 PRESSAVG: 1868400 623.641 -80.2008 156.887 -80.2008 574.259 11.6345 155.478 -2.49375 -1255.8 GPRESSAVG: 1868400 631.972 -85.6846 163.244 -74.5801 573.944 18.4397 158.341 1.51453 -1256.3 ENERGY: 1868400 6294.5666 12388.4494 5080.3447 270.0040 -113282.7905 1183.6357 0.7395 0.0000 35396.4532 -52668.5974 310.1217 -88065.0506 -52485.4207 310.8535 -11604.6320 368.8687 454161.4493 -19.3006 -16.7932 SMD 1868500 -17.3468 -4.16903 -13.47 0 -0 56.6111 PRESSURE: 1868500 -12281.8 -532.727 283.086 -532.727 -11573.1 455.108 277.235 447.847 -14064.8 GPRESSURE: 1868500 -25.5172 -198.815 113.539 -290.172 603.501 210.631 171.748 176.491 -1837.71 PRESSAVG: 1868500 600.152 -103.074 143.328 -103.074 700.236 57.6878 138.047 45.7248 -1336.92 GPRESSAVG: 1868500 603.181 -101.082 132.131 -90.5683 715.806 53.7645 143.147 31.4113 -1334.71 ENERGY: 1868500 6334.0769 12275.1929 5093.6310 251.3204 -112934.6065 834.1613 1.5171 0.0000 35608.7222 -52535.9846 311.9815 -88144.7068 -52350.4139 310.9103 -12639.8732 -419.9087 454280.9035 -12.1781 -5.2420 SMD 1868600 -17.4675 -4.02135 -13.2119 0 0 -33.3948 PRESSURE: 1868600 -11443.6 -68.5461 -63.3456 -68.5461 -11367.3 35.6961 -61.1507 22.7896 -13259 GPRESSURE: 1868600 681.196 168.852 -142.535 91.7791 702.457 -87.6568 -49.7199 -118.614 -1086.56 PRESSAVG: 1868600 617.114 -26.1272 197.653 -26.1272 759.965 126.389 196.926 115.622 -1289.6 GPRESSAVG: 1868600 613.352 -16.3674 200.197 -33.7083 762.937 130.618 194.89 119.526 -1289.54 ENERGY: 1868600 6429.5239 12260.0210 5110.6804 239.2266 -112958.9053 1002.5585 1.4219 0.0000 35381.2550 -52534.2180 309.9886 -87915.4730 -52351.5598 310.8932 -12023.2969 99.0302 454067.7991 29.1600 28.9174 SMD 1868700 -17.3208 -3.34219 -13.1541 0 0 -53.8199 PRESSURE: 1868700 -11998.1 -156.098 558.543 -156.098 -10971.7 596.944 571.767 580.161 -13270.9 GPRESSURE: 1868700 600.666 -91.4445 402.471 4.7706 1325.04 503.561 465.659 149.455 -1048.49 PRESSAVG: 1868700 435 50.1814 174.141 50.1814 802.282 161.327 183.791 145.492 -1280.4 GPRESSAVG: 1868700 441.31 34.4064 175.856 41.2485 794.985 161.313 193.362 152.636 -1281.55 ENERGY: 1868700 6337.3004 12323.2341 5056.7891 247.1524 -113013.0887 992.2526 1.5963 0.0000 35404.1604 -52650.6035 310.1892 -88054.7639 -52469.4680 310.3249 -12080.2266 292.4049 454657.7942 -14.3737 -15.0856 SMD 1868800 -17.0688 -3.42617 -13.23 0 0 -27.7962 PRESSURE: 1868800 -12219.1 -163.881 509.59 -163.881 -11203 -228.503 508.034 -240.571 -13298 GPRESSURE: 1868800 449.902 44.2837 337.689 0.673927 989.781 122.802 334.517 -235.738 -1111.25 PRESSAVG: 1868800 455.682 0.0343924 202.271 0.0343924 818.08 59.7714 205.784 42.9579 -1276.39 GPRESSAVG: 1868800 445.714 7.59161 203.979 3.78504 810.646 55.9194 195.169 36.0515 -1272.69 ENERGY: 1868800 6404.7661 12245.0865 5021.0028 243.1414 -112832.9583 990.8222 0.8311 0.0000 35221.0986 -52706.2094 308.5854 -87927.3080 -52519.3406 309.9538 -12240.0272 109.4772 453848.3167 -0.8750 -5.4436 SMD 1868900 -16.8211 -3.36783 -13.752 0 -0 153.207 PRESSURE: 1868900 -11970 125.923 76.5861 125.923 -11649.8 176.14 77.4422 161.43 -13369.2 GPRESSURE: 1868900 561.368 191.355 -7.5786 46.3792 590.923 130.036 133.543 81.6896 -1299.09 PRESSAVG: 1868900 579.276 4.16411 202.122 4.16411 703.052 39.8925 199.077 27.6571 -1211.94 GPRESSAVG: 1868900 573.134 -9.45006 207.801 7.72569 704.937 35.1473 194.969 35.577 -1215.32 ENERGY: 1868900 6338.4481 12280.3757 5074.2219 244.1566 -112896.2099 1068.9798 0.8155 0.0000 35160.7981 -52728.4142 308.0570 -87889.2123 -52539.5019 309.8001 -12329.6594 -48.9343 454611.1825 23.4642 20.9172 SMD 1869000 -16.7093 -3.5489 -13.9052 0 -0 206.087 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1869000 -11733.1 10.9793 190.807 10.9793 -10894.4 236.742 189.191 226.867 -13701.4 GPRESSURE: 1869000 757.501 -45.0282 64.8611 -36.6121 954.369 151.48 113.456 223.347 -1376.57 PRESSAVG: 1869000 477.409 -24.8649 248.43 -24.8649 799.483 212.117 247.768 202.481 -1290.21 GPRESSAVG: 1869000 482.122 -24.2753 245.413 -33.5147 795.363 213.356 246.256 196.071 -1285.6 TIMING: 1869000 CPU: 13982.4, 0.0230969/step Wall: 13982.4, 0.0230969/step, 34.5812 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1869000 6212.7019 12318.1537 5069.3776 235.8458 -112992.7887 1004.8816 0.3628 0.0000 35374.2852 -52777.1801 309.9275 -88151.4652 -52584.7141 309.8047 -12109.6607 111.7683 454898.2554 -4.4399 -2.7047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1869000 WRITING COORDINATES TO DCD FILE AT STEP 1869000 WRITING COORDINATES TO RESTART FILE AT STEP 1869000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1869000 FINISHED WRITING RESTART VELOCITIES SMD 1869100 -17.3025 -3.50602 -13.8991 0 -0 203.599 PRESSURE: 1869100 -11589.6 -383.748 582.315 -383.748 -11387 130.451 585.356 118.568 -13861.7 GPRESSURE: 1869100 866.955 -161.625 299.166 -260.953 529.302 56.6764 335.009 251.34 -1525.19 PRESSAVG: 1869100 547.793 -51.0281 144.561 -51.0281 753.61 13.9247 144.906 3.47298 -1288.11 GPRESSAVG: 1869100 545.924 -38.2527 143.675 -48.8829 758.631 30.14 147.849 0.138699 -1285.49 ENERGY: 1869100 6293.9113 12234.6258 5036.7606 238.0010 -112957.9886 1168.8590 0.9474 0.0000 35236.4862 -52748.3974 308.7202 -87984.8836 -52563.0174 309.5123 -12279.4362 -42.9771 454482.4855 4.4298 6.3547 SMD 1869200 -17.5001 -3.7072 -13.9553 0 -0 222.799 PRESSURE: 1869200 -11737.2 -19.6478 683.097 -19.6478 -11422.1 -112.967 691.067 -125.15 -12792.7 GPRESSURE: 1869200 773.165 -117.307 353.503 -8.19764 761.246 -6.88956 366.596 -45.5062 -672.569 PRESSAVG: 1869200 598.649 -70.0997 209.627 -70.0997 735.116 113.112 216.133 98.1268 -1366.13 GPRESSAVG: 1869200 599.912 -75.6071 209.082 -69.3126 739.887 103.283 220.401 98.1677 -1368.39 ENERGY: 1869200 6319.3950 12384.1373 5003.3683 260.3764 -113397.4509 1356.8571 1.7989 0.0000 35310.0052 -52761.5127 309.3643 -88071.5179 -52574.4108 309.6151 -11983.9705 287.2807 454117.6704 -10.7890 -9.5306 SMD 1869300 -17.4657 -3.88744 -13.5743 0 -0 90.064 PRESSURE: 1869300 -11365.2 -203.36 345.814 -203.36 -11192 534.515 351.526 529.306 -13802.4 GPRESSURE: 1869300 823.55 -135.674 79.273 -4.35516 753.006 268.08 23.3234 251.016 -1392.68 PRESSAVG: 1869300 746.673 -74.7305 119.44 -74.7305 616.348 51.0526 126.621 39.4937 -1378.09 GPRESSAVG: 1869300 747.013 -73.9205 123.898 -60.2256 616.199 44.5486 123.141 46.5954 -1386.44 ENERGY: 1869300 6383.2263 12192.0417 5057.7618 239.9846 -112887.4723 1030.3343 0.5719 0.0000 35280.1219 -52703.4298 309.1025 -87983.5517 -52518.2455 310.0588 -12119.8870 61.2916 454210.7077 -5.0217 -7.7433 SMD 1869400 -17.3134 -3.83158 -13.2349 0 0 -28.1593 PRESSURE: 1869400 -11522.6 -218.704 302.4 -218.704 -11533.5 79.4487 301.219 73.2416 -13986.1 GPRESSURE: 1869400 658.361 -48.2897 0.38089 -326.118 423.926 35.9126 221.451 178.409 -1583.84 PRESSAVG: 1869400 739.322 22.4575 154.741 22.4575 605.787 143.458 157.921 138.653 -1302.83 GPRESSAVG: 1869400 731.248 26.8428 145.633 22.5752 599.782 141.356 160.463 139.323 -1295.88 ENERGY: 1869400 6453.8725 12193.9026 5041.5530 231.5359 -113007.0311 1011.8591 0.5560 0.0000 35293.6614 -52780.0905 309.2211 -88073.7520 -52599.2803 309.5502 -12347.3853 -167.1849 454670.4566 14.0936 11.7177 SMD 1869500 -17.0931 -4.20882 -12.9606 0 0 -123.818 PRESSURE: 1869500 -11518.9 276.984 318.088 276.984 -11684.9 -44.2967 323.718 -54.5441 -13750.7 GPRESSURE: 1869500 253.083 85.9025 65.4544 53.9052 438.997 139.6 166.41 101.972 -1506.35 PRESSAVG: 1869500 695.401 -30.4799 239.348 -30.4799 653.038 149.498 242.594 141.574 -1298.47 GPRESSAVG: 1869500 691.676 -37.3483 230.14 -49.036 658.669 151.841 240.043 142.454 -1295.95 ENERGY: 1869500 6280.4036 12303.1788 5089.9033 259.1977 -112936.2119 835.1685 0.4790 0.0000 35373.2229 -52794.6580 309.9182 -88167.8809 -52609.3574 310.4022 -12318.1659 -271.4220 454395.3695 16.6563 18.1309 SMD 1869600 -16.6512 -4.85683 -12.8265 0 0 -170.74 PRESSURE: 1869600 -11134.7 -33.0097 -84.807 -33.0097 -11196 -175.402 -82.2915 -183.856 -13379.3 GPRESSURE: 1869600 941.195 -1.7382 35.9112 55.2275 1002.79 -136.53 35.1312 -167.08 -761.175 PRESSAVG: 1869600 634.409 0.698429 122.455 0.698429 613.225 55.393 127.932 45.4095 -1277.41 GPRESSAVG: 1869600 646.486 10.2043 130.448 1.19567 616.229 52.8652 136.059 34.9702 -1281.61 ENERGY: 1869600 6307.4703 12263.8285 5040.2031 235.5683 -112962.0985 1025.0174 0.7835 0.0000 35303.2111 -52786.0163 309.3048 -88089.2274 -52602.6384 309.9196 -11903.3478 394.2688 454695.5151 -9.9269 -6.2993 SMD 1869700 -16.7064 -4.63559 -13.0945 0 0 -77.9773 PRESSURE: 1869700 -11578.6 63.8813 -124.748 63.8813 -11756.4 321.057 -126.087 311.472 -13375.5 GPRESSURE: 1869700 547.287 119.778 -127.82 64.0518 421.364 377.688 -54.2987 120.677 -1341.15 PRESSAVG: 1869700 708.178 0.482908 76.338 0.482908 690.675 113.978 76.3381 105.478 -1313.86 GPRESSAVG: 1869700 705.997 7.15217 84.8141 9.6543 685.861 113.22 72.7414 101.926 -1309.6 ENERGY: 1869700 6346.1873 12333.3114 5068.1765 245.8759 -113092.4933 1052.8525 1.7536 0.0000 35307.1033 -52737.2328 309.3389 -88044.3361 -52554.6484 309.4167 -12236.8407 -124.1679 454947.7717 28.3302 27.4195 SMD 1869800 -16.859 -4.32359 -12.9737 0 0 -120.311 PRESSURE: 1869800 -11196.1 -558.478 331.866 -558.478 -11390.5 184.092 337.331 171.835 -13434.3 GPRESSURE: 1869800 1051.88 -385.829 241.526 -297.848 817.826 -98.9087 309.808 -8.85719 -1104.66 PRESSAVG: 1869800 670.605 16.9306 210.881 16.9306 566.03 14.6706 214.908 3.10926 -1341.23 GPRESSAVG: 1869800 681.312 8.98584 206.936 11.3518 561.409 9.13534 194.553 8.87153 -1342.91 ENERGY: 1869800 6308.2067 12225.6732 5068.3524 258.7644 -113116.7889 1267.3976 1.1642 0.0000 35237.3937 -52749.8368 308.7281 -87987.2305 -52560.2566 310.1320 -12006.9830 255.0146 455259.0549 -34.8663 -33.3952 SMD 1869900 -16.8668 -3.85326 -13.0522 0 0 -93.3729 PRESSURE: 1869900 -12175.6 -62.3352 219.437 -62.3352 -11557.5 -219.554 219.85 -234.365 -13187.8 GPRESSURE: 1869900 143.768 25.0496 79.3086 -17.7945 354.517 -238.463 187.9 -110.587 -1181.92 PRESSAVG: 1869900 667.969 -85.8769 191.193 -85.8769 581.911 -65.2127 194.384 -78.8439 -1170.85 GPRESSAVG: 1869900 659.015 -87.5449 176.145 -78.9541 586.824 -64.373 206.759 -67.9751 -1171.46 ENERGY: 1869900 6318.2794 12369.2370 5117.5175 241.7920 -112789.0295 860.4872 1.1589 0.0000 35147.2356 -52733.3220 307.9382 -87880.5575 -52551.9051 309.3126 -12306.9718 -227.8785 456904.4568 26.3445 24.7944 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1870000 -16.7273 -3.97306 -13.0908 0 0 -80.3209 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1870000 -11435.9 -208.285 225.654 -208.285 -12144.9 -174.365 224.862 -180.593 -13779.1 GPRESSURE: 1870000 848.106 -144.821 58.1888 -256.222 -7.83513 -71.1239 138.642 86.5166 -1497.74 PRESSAVG: 1870000 633.853 -33.4559 58.3023 -33.4559 722.975 -70.3182 56.9931 -75.8721 -1206.85 GPRESSAVG: 1870000 641.922 -30.4992 60.3643 -41.1932 720.891 -55.4525 59.3133 -82.1878 -1202.27 TIMING: 1870000 CPU: 14005.5, 0.0230393/step Wall: 14005.5, 0.0230393/step, 34.4886 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870000 6332.5498 12261.3906 5041.5702 274.3061 -113094.0649 1163.0556 0.5099 0.0000 35271.9784 -52748.7044 309.0311 -88020.6827 -52569.3640 310.3802 -12453.2785 -219.1575 455876.6117 49.9938 53.5130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1870000 WRITING COORDINATES TO DCD FILE AT STEP 1870000 WRITING COORDINATES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART VELOCITIES SMD 1870100 -16.8471 -3.48924 -13.502 0 -0 62.1719 PRESSURE: 1870100 -11571.2 -148.263 587.899 -148.263 -11495.9 -216.872 591.628 -217.457 -13235.9 GPRESSURE: 1870100 939.161 10.975 347.139 -37.1338 747.395 -134.037 277.342 -205.946 -1037.21 PRESSAVG: 1870100 698.76 92.1065 178.053 92.1065 594.368 -51.6337 178.856 -54.9584 -1338.53 GPRESSAVG: 1870100 700.449 83.2882 185.327 97.883 599.038 -61.1954 181.092 -49.4915 -1352.85 ENERGY: 1870100 6346.2808 12230.0953 5006.1595 256.4591 -113232.3588 1274.9618 2.0345 0.0000 35376.4245 -52739.9433 309.9462 -88116.3678 -52555.4612 309.7676 -12100.9819 216.4485 456017.1536 -15.1336 -17.7869 SMD 1870200 -16.8359 -3.89549 -13.4281 0 -0 36.1602 PRESSURE: 1870200 -11701.2 105.923 508.38 105.923 -11427 82.0089 508.383 73.758 -13293 GPRESSURE: 1870200 770.835 173.915 219.789 108.127 608.741 174.239 208.195 209.571 -1263.68 PRESSAVG: 1870200 686.207 34.1121 182.23 34.1121 672.645 64.9614 183.331 64.0327 -1260.42 GPRESSAVG: 1870200 678.091 34.1222 173.641 32.3988 664.919 64.3242 185.018 67.0049 -1251.94 ENERGY: 1870200 6290.6291 12276.8914 5018.9367 233.4083 -112727.6412 896.6680 1.1348 0.0000 35192.5902 -52817.3827 308.3356 -88009.9728 -52632.0656 309.2264 -12140.4064 38.6306 456642.1742 32.8105 30.3565 SMD 1870300 -17.2805 -4.01519 -13.1718 0 0 -53.2327 PRESSURE: 1870300 -12143.9 123.68 -22.4063 123.68 -12099.2 67.882 -19.3613 58.3385 -13715.8 GPRESSURE: 1870300 -133.619 2.85194 -215.152 -39.2354 20.5786 105.68 -47.5436 36.3684 -1662.24 PRESSAVG: 1870300 687.193 56.7641 72.5788 56.7641 573.645 -53.4285 73.8455 -63.0666 -1312.94 GPRESSAVG: 1870300 683.899 57.4017 83.6672 58.2533 577.935 -49.5107 58.4818 -65.2901 -1314.54 ENERGY: 1870300 6339.3082 12332.9839 5104.6447 274.6816 -113254.9098 1149.0050 1.1112 0.0000 35174.9145 -52878.2607 308.1807 -88053.1752 -52695.8990 309.4976 -12652.9900 -591.7615 456732.6114 -17.3666 -17.5685 SMD 1870400 -17.804 -3.99386 -12.9269 0 0 -138.65 PRESSURE: 1870400 -11175.8 338.38 351.562 338.38 -11274.6 -15.6621 356.274 -28.2498 -12839.3 GPRESSURE: 1870400 656.827 193.335 240.312 226.901 676.355 -128.826 143.427 -51.7183 -842.764 PRESSAVG: 1870400 679.517 40.682 81.4168 40.682 595.645 -73.862 85.3787 -86.6243 -1288.1 GPRESSAVG: 1870400 674.376 42.3497 78.7069 29.1678 608.38 -78.5361 97.6036 -93.73 -1289.4 ENERGY: 1870400 6265.2010 12259.0916 5075.1053 271.5042 -113249.8121 1175.1806 1.0860 0.0000 35305.4178 -52897.2256 309.3241 -88202.6434 -52714.4157 309.5230 -11763.2299 163.4724 455341.7443 -4.3134 -2.2153 SMD 1870500 -17.7668 -4.2368 -12.8506 0 0 -165.483 PRESSURE: 1870500 -11664.4 492.103 325.713 492.103 -12643 -441.42 334.183 -456.511 -13652 GPRESSURE: 1870500 493.866 417.425 226.594 317.676 -117.184 -362.85 262.114 -226.978 -1672.47 PRESSAVG: 1870500 687.505 64.3308 87.6062 64.3308 475.618 -135.088 93.7274 -150.408 -1239.56 GPRESSAVG: 1870500 695.475 65.3111 87.5693 74.1921 473.522 -134.291 82.145 -140.508 -1240.21 ENERGY: 1870500 6340.6983 12269.0944 5035.2502 252.9463 -113186.7816 1011.6396 1.0667 0.0000 35267.8329 -53008.2531 308.9948 -88276.0859 -52824.3057 309.4951 -12653.1250 -431.9289 455428.8245 -25.4798 -23.7390 SMD 1870600 -17.0853 -4.61955 -13.0156 0 0 -108.531 PRESSURE: 1870600 -12105.8 29.269 164.533 29.269 -11851.2 -53.6493 169.59 -58.0791 -13225.6 GPRESSURE: 1870600 522.009 -62.6022 127.058 -26.7048 476.545 -4.51164 183.785 251.511 -1110.7 PRESSAVG: 1870600 756.511 39.7823 42.1428 39.7823 463.551 -59.9267 49.4258 -70.8861 -1223.44 GPRESSAVG: 1870600 761.751 43.8875 49.7544 38.6399 462.489 -45.508 55.3112 -83.9143 -1215.62 ENERGY: 1870600 6337.0351 12368.6937 4991.7638 253.9335 -113131.2402 955.4967 1.0412 0.0000 35141.3106 -53081.9654 307.8863 -88223.2761 -52902.3198 309.2572 -12394.2062 -37.3833 454722.4366 -1.1255 2.8743 SMD 1870700 -17.3411 -4.55183 -12.8399 0 0 -169.914 PRESSURE: 1870700 -11265.4 -6.24591 139.916 -6.24591 -12203.7 152.111 142.252 144.959 -13440.5 GPRESSURE: 1870700 987.485 -85.5119 5.48465 53.05 563.095 241.396 28.2549 47.5742 -1176.41 PRESSAVG: 1870700 711.83 -107.345 93.8335 -107.345 574.81 -39.3848 97.8861 -46.4452 -1270.63 GPRESSAVG: 1870700 709.886 -112.89 99.2609 -97.6203 567.628 -44.9746 99.7114 -40.7998 -1276.19 ENERGY: 1870700 6312.0870 12242.5971 4976.7021 248.4290 -113734.1042 1401.9105 0.7959 0.0000 35365.5502 -53186.0324 309.8510 -88551.5826 -52999.3341 308.9056 -12303.2338 124.7246 453803.8922 5.3366 0.4399 SMD 1870800 -17.9579 -4.43697 -12.7898 0 0 -187.654 PRESSURE: 1870800 -11592.3 96.1497 661.439 96.1497 -12157.6 -124.628 664.846 -141.766 -13514.4 GPRESSURE: 1870800 598.174 13.7464 462.456 12.1402 432.806 -75.3733 390.606 83.5186 -1275.1 PRESSAVG: 1870800 744.219 84.5747 170.639 84.5747 534.545 24.3678 174.138 11.1421 -1229.1 GPRESSAVG: 1870800 742.727 85.3792 159.572 82.0994 530.871 20.2849 181.451 10.307 -1231.65 ENERGY: 1870800 6334.0928 12177.3039 5034.6852 253.0622 -113038.5718 928.2309 1.5110 0.0000 35091.1282 -53218.5575 307.4466 -88309.6858 -53030.1835 308.5529 -12421.4063 -81.3747 454576.3537 16.5550 13.9832 SMD 1870900 -17.5292 -4.51654 -12.8774 0 0 -157.589 PRESSURE: 1870900 -11066.8 20.8916 -103.87 20.8916 -11589.2 -365.017 -102.999 -376.414 -13109.6 GPRESSURE: 1870900 962.823 8.46456 -241.14 91.1653 888.063 -123.321 -258.963 -95.2557 -1098.65 PRESSAVG: 1870900 741.477 16.669 167.454 16.669 535.058 43.0721 168.944 29.1256 -1300.15 GPRESSAVG: 1870900 734.046 10.7841 169.95 14.0053 544.988 41.7882 169.634 29.305 -1297.14 ENERGY: 1870900 6322.3253 12251.3120 5031.4315 254.4130 -113520.6402 1461.3475 1.6656 0.0000 34918.7006 -53279.4446 305.9359 -88198.1452 -53100.7289 307.6313 -11921.8943 250.7462 454130.9241 -7.8703 -6.0347 SMD 1871000 -16.8072 -4.21115 -13.3174 0 0 -5.05742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1871000 -11523.3 -31.165 -45.6121 -31.165 -12171.6 509.618 -41.386 501.849 -13797.7 GPRESSURE: 1871000 434.03 99.5434 -179.682 205.59 273.669 377.823 -18.8366 374.972 -1709.45 PRESSAVG: 1871000 723.68 49.8299 59.7149 49.8299 540.804 17.8242 61.3964 9.24347 -1320.27 GPRESSAVG: 1871000 728.604 57.002 57.4917 53.4794 534.943 9.46088 65.5974 8.31162 -1320.44 TIMING: 1871000 CPU: 14028.5, 0.023017/step Wall: 14028.5, 0.023017/step, 34.4488 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1871000 6365.8332 12194.0270 5069.7887 251.7654 -113220.3190 980.3506 1.7378 0.0000 35113.5181 -53243.2983 307.6428 -88356.8164 -53066.1121 308.0927 -12497.4911 -333.9164 455604.9102 -18.5950 -18.9648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1871000 WRITING COORDINATES TO DCD FILE AT STEP 1871000 WRITING COORDINATES TO RESTART FILE AT STEP 1871000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1871000 FINISHED WRITING RESTART VELOCITIES SMD 1871100 -16.7068 -4.01383 -13.1287 0 0 -70.9647 PRESSURE: 1871100 -11482.5 -37.9385 -77.8366 -37.9385 -11714.8 223.771 -74.254 209.888 -13488.5 GPRESSURE: 1871100 845.212 79.2824 12.6616 19.3557 743.249 372.083 -97.1741 295.693 -1399.48 PRESSAVG: 1871100 727.684 50.0281 101.627 50.0281 575.056 87.2598 104.858 76.6047 -1337.76 GPRESSAVG: 1871100 729.932 53.4499 106.054 46.5324 570.823 93.6991 96.3424 73.8918 -1338.56 ENERGY: 1871100 6367.1996 12170.3338 5077.9046 255.0344 -113300.6971 1097.4484 2.1155 0.0000 35110.4369 -53220.2238 307.6158 -88330.6606 -53033.5534 308.3297 -12228.6158 62.9930 454991.1487 -11.6725 -12.6004 SMD 1871200 -17.2506 -4.15457 -13.467 0 -0 46.2142 PRESSURE: 1871200 -11513.8 119.139 119.604 119.139 -11585.2 -83.8634 122.118 -92.0513 -13841.3 GPRESSURE: 1871200 635.757 43.9778 40.8131 78.9205 572.477 18.8401 -79.6959 48.2978 -1450.61 PRESSAVG: 1871200 722.541 53.5299 117.118 53.5299 591.241 170.493 118.758 160.937 -1257.81 GPRESSAVG: 1871200 722.015 47.5619 118.138 46.3013 594.603 173.807 124.956 153.606 -1252.48 ENERGY: 1871200 6356.0705 12246.4285 5041.0250 229.9234 -113311.5227 1103.3336 1.6276 0.0000 35099.5229 -53233.5913 307.5202 -88333.1142 -53052.6312 308.5271 -12313.4496 -80.7933 454562.1451 18.6570 21.3810 LDB: ============= START OF LOAD BALANCING ============== 14040.8 LDB: ============== END OF LOAD BALANCING =============== 14040.8 SMD 1871300 -17.6799 -4.16001 -13.2985 0 0 -12.6762 PRESSURE: 1871300 -11552.5 -252.605 137.853 -252.605 -11936.4 327.248 145.678 314.423 -13141.3 GPRESSURE: 1871300 707.403 -135.216 -44.0422 19.5665 303.421 90.4075 99.1866 172.349 -1097.75 PRESSAVG: 1871300 780.45 -60.5846 60.2253 -60.5846 650.824 191.842 66.0547 182.314 -1381.83 GPRESSAVG: 1871300 784.327 -60.0752 62.4553 -54.1008 649.873 187.631 61.3461 193.601 -1387.31 ENERGY: 1871300 6304.4122 12300.4135 5097.4488 241.0801 -113320.4430 1030.7765 4.2224 0.0000 35111.7518 -53230.3378 307.6273 -88342.0896 -53046.1117 308.3165 -12210.0636 -28.9762 454889.8013 16.4806 15.6301 LDB: ============= START OF LOAD BALANCING ============== 14043.1 LDB: TIME 14043.1 LOAD: AVG 1.50807 MAX 1.54431 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22656 LDB: TIME 14043.1 LOAD: AVG 1.50807 MAX 1.54431 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22656 LDB: ============== END OF LOAD BALANCING =============== 14043.1 SMD 1871400 -17.3854 -4.22167 -13.2279 0 0 -37.5547 PRESSURE: 1871400 -11588 -167.127 246.703 -167.127 -11570.4 680.265 248.377 668.336 -13445.5 GPRESSURE: 1871400 601.048 -216.765 95.6375 -332.039 898.546 407.438 95.874 192.522 -1118.15 PRESSAVG: 1871400 735.634 8.15354 59.3453 8.15354 531.872 214.934 63.3169 201.805 -1241.36 GPRESSAVG: 1871400 733.55 20.2273 54.3402 -1.9271 530.398 210.21 64.7521 201.52 -1241.71 ENERGY: 1871400 6371.3132 12182.6792 5026.2943 237.8289 -113653.3102 1293.1406 1.3003 0.0000 35317.6509 -53223.1028 309.4313 -88540.7537 -53037.8890 308.5729 -12201.2801 127.1472 453891.7465 8.7146 7.4141 SMD 1871500 -17.1733 -4.11172 -13.9674 0 -0 219.006 PRESSURE: 1871500 -11620.9 103.877 161.813 103.877 -12208.1 246.685 169.996 241.419 -13436.1 GPRESSURE: 1871500 615.401 -36.2257 137.52 -18.6047 214.969 46.6987 107.185 142.919 -1457.09 PRESSAVG: 1871500 695.633 13.5084 24.2133 13.5084 410.712 225.364 28.5099 217.076 -1152.57 GPRESSAVG: 1871500 692.344 5.88233 25.0542 19.1696 416.808 225.991 25.4094 219.109 -1149.63 ENERGY: 1871500 6421.5542 12317.2483 4963.8235 240.8216 -113314.1944 1089.1542 0.7871 0.0000 35052.8074 -53227.9982 307.1109 -88280.8056 -53041.6406 307.8587 -12421.7137 -208.9069 454499.5371 -15.4093 -13.4910 SMD 1871600 -16.9772 -3.78806 -14.1199 0 -0 271.64 PRESSURE: 1871600 -11556.2 61.72 164.167 61.72 -11880.4 263.587 168.302 262.512 -12821.5 GPRESSURE: 1871600 774.224 136.369 247.905 -54.841 628.277 191.818 205.072 134.209 -875.691 PRESSAVG: 1871600 706.01 -14.2423 59.404 -14.2423 495.505 159.9 63.8911 154.557 -1136.77 GPRESSAVG: 1871600 711.494 -16.0848 64.3427 -17.4039 497.643 164.368 66.0068 157.715 -1136.96 ENERGY: 1871600 6345.2242 12192.7270 5096.9622 238.4352 -113453.3221 1334.7845 0.9112 0.0000 35071.5854 -53172.6925 307.2754 -88244.2779 -52996.1609 308.1563 -12086.0158 175.6032 454660.8535 21.5827 24.0597 SMD 1871700 -17.3673 -3.5976 -13.6157 0 -0 96.1383 PRESSURE: 1871700 -11921.1 -115.824 -77.974 -115.824 -12057.4 72.978 -76.6751 78.4091 -13291.9 GPRESSURE: 1871700 459.024 220.077 152.969 76.2532 633.448 136.89 -43.881 125.697 -1093.03 PRESSAVG: 1871700 714.153 78.1862 72.8595 78.1862 530.012 59.5804 75.3069 61.3195 -1285.04 GPRESSAVG: 1871700 713.419 80.2845 72.1733 88.121 529.338 58.0795 75.548 63.8184 -1288.1 ENERGY: 1871700 6271.8058 12240.5848 5078.4112 253.5700 -113529.8290 1345.9373 2.1428 0.0000 35258.5460 -53078.8310 308.9135 -88337.3770 -52893.1573 309.0767 -12423.4665 -0.1860 455774.9316 -13.6266 -15.1150 SMD 1871800 -17.4493 -3.86593 -13.2818 0 0 -20.2025 PRESSURE: 1871800 -11797.9 142.41 -154.644 142.41 -12003.3 -50.2493 -155.641 -43.4542 -13589.1 GPRESSURE: 1871800 699.622 306.142 -49.7892 237.41 416.028 44.4473 -162.555 -27.4336 -1444.62 PRESSAVG: 1871800 615.545 105.486 45.7356 105.486 660.196 19.1744 46.2171 25.9125 -1215.66 GPRESSAVG: 1871800 619.105 108.009 33.7035 100.319 664.202 32.411 37.0901 16.226 -1212.75 ENERGY: 1871800 6337.2802 12298.6325 5029.0771 235.9114 -113425.9681 1255.4391 1.5202 0.0000 35130.7825 -53137.3250 307.7941 -88268.1075 -52957.3646 307.8027 -12463.4579 -109.6559 454977.0587 20.0270 23.5172 SMD 1871900 -17.2537 -4.21872 -13.0809 0 0 -90.3443 PRESSURE: 1871900 -11903.1 180.153 -500.422 180.153 -12168.7 262.868 -493.825 263.107 -13751.2 GPRESSURE: 1871900 564.993 156.818 -456.027 52.582 301.064 200.626 -345.163 262.961 -1589.35 PRESSAVG: 1871900 654.27 89.0372 -31.8078 89.0372 564.72 6.38422 -29.6918 7.00174 -1111.48 GPRESSAVG: 1871900 643.007 86.6067 -31.4543 78.7027 547.641 -0.176478 -27.2188 18.1798 -1114.24 ENERGY: 1871900 6383.0628 12225.6448 5065.6183 256.2315 -113427.4372 991.3981 0.5129 0.0000 35345.0460 -53159.9228 309.6713 -88504.9688 -52967.6765 308.8874 -12607.6627 -241.0985 455074.3114 35.8364 25.4687 SMD 1872000 -16.8488 -4.67058 -13.2706 0 0 -24.7942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1872000 -11684.6 -66.3372 49.0076 -66.3372 -11021.8 -222.675 49.8051 -224.87 -12609.2 GPRESSURE: 1872000 857.408 249.845 47.3619 22.8464 1266.05 34.8954 -43.2185 -72.6822 -398.626 PRESSAVG: 1872000 658.038 83.1423 -59.2847 83.1423 532.589 -1.48122 -53.6342 -3.00625 -1292.65 GPRESSAVG: 1872000 656.684 81.4019 -50.277 93.8668 535.395 -10.0525 -45.6649 -7.56101 -1293.51 TIMING: 1872000 CPU: 14051.5, 0.0230121/step Wall: 14051.5, 0.0230121/step, 34.435 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1872000 6359.2771 12170.5446 5035.7242 244.8063 -113491.5368 1507.4701 0.2637 0.0000 35023.8478 -53149.6032 306.8572 -88173.4510 -52970.7805 308.4515 -11771.8653 574.9447 453534.5530 -34.0077 -33.8102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1872000 WRITING COORDINATES TO DCD FILE AT STEP 1872000 WRITING COORDINATES TO RESTART FILE AT STEP 1872000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1872000 FINISHED WRITING RESTART VELOCITIES SMD 1872100 -16.5605 -4.60286 -13.0758 0 0 -92.8077 PRESSURE: 1872100 -11832 451.276 -40.1168 451.276 -11708.2 43.4003 -45.0359 44.8133 -13199.7 GPRESSURE: 1872100 196.542 118.708 -10.9371 138.927 268.859 140.627 -104.223 10.3959 -1129.32 PRESSAVG: 1872100 599.441 -4.41582 -69.42 -4.41582 556.372 4.26669 -73.5782 4.82351 -1173.48 GPRESSAVG: 1872100 607.88 -1.90825 -70.8246 -6.01157 561.695 7.25636 -73.3192 -5.6426 -1173.56 ENERGY: 1872100 6438.7118 12155.4314 5016.1441 250.9677 -113402.9817 1212.5860 0.2705 0.0000 35073.8090 -53255.0611 307.2949 -88328.8701 -53074.3869 308.4065 -12246.6537 -221.3063 454327.3811 -5.8875 -1.3274 SMD 1872200 -16.6308 -4.70746 -12.4807 0 0 -299.895 PRESSURE: 1872200 -11924.8 -37.358 -125.895 -37.358 -11955.5 -145.523 -124.3 -141.121 -13458.4 GPRESSURE: 1872200 -0.240894 27.4665 -168.042 9.98813 -12.0899 -180.829 -274.337 -79.8774 -1405.13 PRESSAVG: 1872200 657.511 7.57301 30.3405 7.57301 522.653 4.92025 28.6378 8.5392 -1037.07 GPRESSAVG: 1872200 653 5.05858 26.3602 10.155 521.145 6.53462 13.651 4.16687 -1034.66 ENERGY: 1872200 6360.3035 12283.0641 5010.7590 243.6658 -113451.3098 1115.4856 0.6545 0.0000 35228.4294 -53208.9480 308.6496 -88437.3774 -53033.1940 308.7946 -12446.2526 -472.4886 455251.5653 47.6992 46.4948 SMD 1872300 -17.115 -4.67257 -13.25 0 0 -33.0052 PRESSURE: 1872300 -11567.3 -41.0327 -110.566 -41.0327 -11638.6 -401.823 -120.671 -397.63 -13066.8 GPRESSURE: 1872300 858.286 -102.38 -174.114 -156.881 538.135 -277.994 -104.945 -268.266 -1215.88 PRESSAVG: 1872300 608.65 -65.5261 64.4111 -65.5261 540.51 -28.8254 63.272 -24.2685 -1120.33 GPRESSAVG: 1872300 614.455 -66.8784 67.2654 -57.5547 552.785 -19.6922 67.4192 -13.9061 -1124.91 ENERGY: 1872300 6397.0652 12183.0237 5027.7066 257.1954 -113514.4908 1368.9175 1.0055 0.0000 35116.5415 -53163.0354 307.6693 -88279.5769 -52986.2327 308.4853 -12090.9094 60.1801 455668.4157 9.6089 14.1103 SMD 1872400 -17.3554 -4.36887 -13.5619 0 -0 75.0078 PRESSURE: 1872400 -12493 -162.922 28.3307 -162.922 -11547.8 -248.92 15.505 -251.844 -13352.1 GPRESSURE: 1872400 153.78 -206.706 -35.8369 -174.602 592.27 -112.596 11.6149 38.2756 -1417.18 PRESSAVG: 1872400 457.281 -43.0447 58.9695 -43.0447 639.893 11.6848 44.7774 14.6718 -1059.81 GPRESSAVG: 1872400 464.223 -31.2368 66.1548 -54.8578 637.486 11.4915 59.533 7.65366 -1054.85 ENERGY: 1872400 6241.9710 12277.2213 5051.8128 250.1925 -113046.4599 1069.3988 0.9801 0.0000 34999.2972 -53155.5862 306.6421 -88154.8834 -52967.7268 307.9432 -12464.2949 -223.7090 456499.2720 12.4560 15.6210 SMD 1872500 -17.4721 -4.20341 -13.5064 0 -0 55.3698 PRESSURE: 1872500 -12203.9 126.654 197.557 126.654 -11695.5 -181.684 188.274 -172.557 -13574.8 GPRESSURE: 1872500 417.168 -100.984 137.695 195.023 747.432 123.806 51.9092 131.682 -1141.71 PRESSAVG: 1872500 547.291 -11.1886 14.3697 -11.1886 536.331 -69.1996 2.33964 -66.9223 -1072.44 GPRESSAVG: 1872500 540.796 -20.3232 9.52303 -9.24955 522.527 -74.5476 -6.31688 -56.5086 -1072.22 ENERGY: 1872500 6300.1028 12170.7456 5026.2452 246.2213 -113218.6481 1205.6061 0.5012 0.0000 35062.1997 -53207.0262 307.1932 -88269.2259 -53022.2858 307.4875 -12491.4008 7.6310 456306.0313 3.7276 -2.9660 SMD 1872600 -17.3318 -4.40066 -13.3715 0 -0 8.14798 PRESSURE: 1872600 -11754.3 -230.254 -65.9315 -230.254 -11596.1 -275.389 -76.3276 -266.66 -12974.9 GPRESSURE: 1872600 605.05 -24.3316 46.4757 -86.7112 833.481 47.1897 -122.462 199.113 -665.615 PRESSAVG: 1872600 579.852 37.7782 -3.57298 37.7782 556.051 68.6547 -12.5204 79.5326 -1094.99 GPRESSAVG: 1872600 567.535 31.0106 -6.37944 41.585 555.153 61.5707 -18.725 68.8029 -1093.19 ENERGY: 1872600 6280.3295 12261.8001 5039.6781 259.0992 -113356.4602 1356.2947 1.0037 0.0000 34963.0389 -53195.2161 306.3244 -88158.2550 -53013.6693 307.2899 -12108.4269 257.6384 454581.0337 13.6379 9.8334 SMD 1872700 -17.1831 -4.17746 -12.6165 0 0 -254.451 PRESSURE: 1872700 -11241.2 -231.714 122.113 -231.714 -11683.7 -46.7118 125.614 -48.1119 -13016.4 GPRESSURE: 1872700 681.657 -176.638 121.509 -47.6303 533.071 20.1492 229.46 222.694 -1037.41 PRESSAVG: 1872700 429.305 -27.7791 9.60269 -27.7791 540.145 -0.635809 7.89628 3.7687 -942.008 GPRESSAVG: 1872700 431.698 -15.6703 17.2285 -27.4992 538.02 2.33039 9.40299 4.79219 -951.415 ENERGY: 1872700 6356.9317 12205.3489 5053.0359 239.2619 -113535.4362 1372.8577 0.7751 0.0000 35171.4570 -53135.7680 308.1504 -88307.2250 -52947.4739 308.5966 -11980.4436 59.1071 454854.9489 9.1470 6.1011 SMD 1872800 -16.627 -4.14641 -12.6111 0 0 -256.697 PRESSURE: 1872800 -11537.4 -364.705 -151.027 -364.705 -11770.4 0.229268 -146.278 -4.80798 -13396.9 GPRESSURE: 1872800 363.904 -107.223 78.9636 -147.884 614.577 7.93089 -68.1931 -37.1887 -1389.3 PRESSAVG: 1872800 480.459 9.44821 66.6308 9.44821 650.867 25.1684 71.0773 20.7464 -1084.88 GPRESSAVG: 1872800 482.918 4.79408 59.8383 4.53429 649.656 19.0257 73.8131 14.2754 -1081.63 ENERGY: 1872800 6289.8474 12161.0375 5022.9986 247.7499 -113417.7707 1247.5090 1.4089 0.0000 35121.7513 -53325.4681 307.7149 -88447.2194 -53134.5742 307.7733 -12234.9282 -136.9387 455174.3039 15.4814 16.9815 SMD 1872900 -17.5024 -3.90392 -13.1284 0 0 -77.3396 PRESSURE: 1872900 -11754.4 -259.369 -145.244 -259.369 -11603 88.0558 -146.004 84.2433 -13499.9 GPRESSURE: 1872900 195.137 -178.33 -4.31692 -106.209 676.917 30.7529 -68.0012 29.6551 -1452.47 PRESSAVG: 1872900 578.103 -13.8812 47.4685 -13.8812 615.334 15.9982 46.8541 8.06681 -1212.73 GPRESSAVG: 1872900 584.578 -16.5549 48.6597 -10.8491 622.955 19.5678 47.6205 12.1519 -1208.5 ENERGY: 1872900 6318.2885 12154.3191 5033.2872 275.8165 -113104.9944 989.7072 0.8801 0.0000 34949.7265 -53382.9692 306.2078 -88332.6957 -53194.9735 307.8581 -12285.7974 -193.4708 455200.0304 -6.4317 -0.3233 SMD 1873000 -17.9852 -4.26168 -13.6237 0 -0 94.3919 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1873000 -11586.7 106.615 0.620962 106.615 -11365.9 -17.115 3.05607 -21.5046 -12982.7 GPRESSURE: 1873000 806.356 260.718 -41.724 212.889 870.082 -63.505 133.796 44.1646 -1068.65 PRESSAVG: 1873000 492.483 -62.1093 -25.2214 -62.1093 649.634 43.6368 -24.2298 39.5369 -1130.86 GPRESSAVG: 1873000 488.637 -56.3648 -24.5662 -70.6114 657.836 40.8571 -33.4919 50.7904 -1129.5 TIMING: 1873000 CPU: 14074.4, 0.0229143/step Wall: 14074.4, 0.0229143/step, 34.2824 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1873000 6246.7052 12192.1307 5036.5306 248.3030 -113397.8328 1108.4409 1.5165 0.0000 35230.2036 -53334.0023 308.6651 -88564.2059 -53143.6763 307.5037 -11978.4399 202.5961 453820.3286 3.7526 5.6582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1873000 WRITING COORDINATES TO DCD FILE AT STEP 1873000 WRITING COORDINATES TO RESTART FILE AT STEP 1873000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1873000 FINISHED WRITING RESTART VELOCITIES SMD 1873100 -17.5809 -4.0706 -14.2408 0 -0 308.429 PRESSURE: 1873100 -11481.1 -385.154 -177.588 -385.154 -12186.8 -100.492 -180.428 -104.494 -13197.3 GPRESSURE: 1873100 1077.25 -90.6363 -6.00922 -64.2217 668.958 -85.8514 -67.9163 40.8584 -1163.31 PRESSAVG: 1873100 546.498 36.1483 -149.719 36.1483 650.218 -45.9281 -150.126 -47.8734 -1252.89 GPRESSAVG: 1873100 549.847 21.8955 -141.191 45.5143 642.659 -45.2411 -153.652 -51.1079 -1245.37 ENERGY: 1873100 6299.3866 12217.7315 5036.8123 244.4643 -113755.9150 1295.2107 1.3354 0.0000 35266.2655 -53394.7088 308.9811 -88660.9743 -53213.6337 308.9004 -12288.4101 194.2987 453195.7527 -18.7231 -17.6211 SMD 1873200 -17.2155 -3.72253 -13.8898 0 -0 186.119 PRESSURE: 1873200 -11949.1 201.722 -315.648 201.722 -12300.5 -5.02511 -321.973 3.20915 -13206.9 GPRESSURE: 1873200 669.335 139.608 -332.052 214.217 464.487 115.111 -261.411 -57.1655 -1296.91 PRESSAVG: 1873200 635.683 26.5055 -185.56 26.5055 581.025 -19.5988 -191.211 -15.7948 -1116.64 GPRESSAVG: 1873200 632.644 29.0375 -183.543 29.9518 588.297 -16.5993 -193.975 -20.8178 -1125.52 ENERGY: 1873200 6364.9452 12286.9799 5056.4869 255.5956 -113406.8782 1101.2664 0.8147 0.0000 34996.6714 -53344.1182 306.6191 -88340.7895 -53162.4929 308.7690 -12485.5071 -54.3640 454334.9850 33.3574 31.8060 SMD 1873300 -17.0238 -3.26836 -13.119 0 0 -81.983 PRESSURE: 1873300 -11887.2 206.859 -197.808 206.859 -11213.7 250.562 -198.217 260.589 -13160.2 GPRESSURE: 1873300 590.166 150.098 -212.239 58.7376 968.921 244.201 -101.367 266.197 -1006.77 PRESSAVG: 1873300 571.02 15.5424 2.17743 15.5424 552.912 131.534 -3.0266 138.442 -1145.13 GPRESSAVG: 1873300 571.898 17.2596 -9.64605 9.38545 541.826 141.885 13.3878 143.563 -1142.86 ENERGY: 1873300 6311.4465 12214.2342 5052.4801 254.7861 -113612.0522 1252.6309 1.0742 0.0000 35189.7774 -53335.6228 308.3109 -88525.4002 -53150.7486 308.0540 -12087.0485 184.1049 453544.8222 -7.0660 -9.7118 SMD 1873400 -17.4437 -3.24872 -13.4671 0 -0 38.5972 PRESSURE: 1873400 -11876.9 90.2899 171.944 90.2899 -11762.8 -62.9021 176.685 -50.3465 -13926.5 GPRESSURE: 1873400 407.866 54.6181 69.9388 -50.5514 466.655 41.2185 146.289 61.8918 -1537.64 PRESSAVG: 1873400 607.126 -29.751 -48.7106 -29.751 646.439 72.1541 -44.2425 86.0714 -1229.18 GPRESSAVG: 1873400 604.686 -20.0233 -41.3979 -33.3148 645.506 69.3354 -52.424 77.0146 -1228.77 ENERGY: 1873400 6437.0225 12129.8600 5029.2561 242.1567 -113449.6198 1171.0823 0.9367 0.0000 35171.0195 -53268.2860 308.1466 -88439.3055 -53088.1113 308.1700 -12522.0575 -221.0413 453945.3338 8.1294 7.1391 SMD 1873500 -17.1553 -4.00508 -13.8051 0 -0 155.684 PRESSURE: 1873500 -11248.3 195.167 -163.273 195.167 -11360.8 366.006 -156.964 370.841 -13132.9 GPRESSURE: 1873500 1163.37 49.1819 -286.403 94.2846 637.391 407.147 -235.812 259.38 -1008.84 PRESSAVG: 1873500 664.159 128.826 -6.93201 128.826 540.587 151.298 -1.31094 158.939 -1297.6 GPRESSAVG: 1873500 667.441 126.58 -11.0262 134.49 543.55 140.483 -7.9662 167.053 -1297.89 ENERGY: 1873500 6308.8835 12296.0872 5038.7209 255.2072 -113495.1203 1253.1684 1.1264 0.0000 35092.6842 -53249.2424 307.4603 -88341.9266 -53062.2191 308.2031 -11913.9928 263.9730 452901.7806 -30.9518 -28.9653 SMD 1873600 -17.6081 -4.05667 -13.6517 0 -0 102.039 PRESSURE: 1873600 -11994.3 185.249 -240.646 185.249 -11746.6 276.157 -231.217 280.947 -14138 GPRESSURE: 1873600 201.838 148.049 -163.883 -31.2606 208.902 267.632 -8.74022 309.811 -1993.05 PRESSAVG: 1873600 667.122 126.836 -24.1392 126.836 671.567 31.8838 -17.6515 39.5425 -1274.82 GPRESSAVG: 1873600 672.101 118.865 -26.5526 127.188 674.442 42.6545 -13.6744 46.8048 -1274.48 ENERGY: 1873600 6329.5968 12306.9971 5046.1262 245.9414 -113273.1815 794.8262 1.6015 0.0000 35281.1336 -53266.9587 309.1114 -88548.0923 -53076.1800 308.8187 -12626.3173 -527.4362 453499.3748 21.2901 24.0218 SMD 1873700 -17.9724 -4.2858 -13.2697 0 0 -31.0188 PRESSURE: 1873700 -11916.6 163.02 -131.048 163.02 -11324.4 397.456 -125.528 409.194 -13552.6 GPRESSURE: 1873700 737.229 39.0688 102.302 128.096 845.314 306.122 34.677 283.352 -1016.21 PRESSAVG: 1873700 646.63 59.2902 7.94058 59.2902 676.803 61.0277 17.0287 66.4759 -1271.98 GPRESSAVG: 1873700 647.713 64.1092 12.3496 57.832 684.582 54.1128 24.465 58.6282 -1266.74 ENERGY: 1873700 6438.7630 12326.8542 5002.7577 258.2408 -113474.1605 1122.6851 0.8422 0.0000 35045.7242 -53278.2933 307.0488 -88324.0175 -53100.0263 308.4360 -12264.5055 188.7769 452849.7011 17.1509 21.8519 SMD 1873800 -17.6056 -4.4695 -13.2051 0 0 -53.8083 PRESSURE: 1873800 -11756.7 41.5948 334.749 41.5948 -11878 0.32699 345.946 7.04638 -14034.4 GPRESSURE: 1873800 716.685 -138.963 317.666 -108.334 393.781 6.91385 504.246 -11.0557 -1545.05 PRESSAVG: 1873800 585.403 3.38329 127.584 3.38329 636.236 119.356 138.263 130.767 -1237.5 GPRESSAVG: 1873800 574.194 1.73075 127.473 -1.53342 636.708 118.754 142.937 126.887 -1241.79 ENERGY: 1873800 6373.7935 12338.3817 5034.5596 258.1211 -113315.4307 1018.0228 1.1114 0.0000 35032.3617 -53259.0788 306.9318 -88291.4405 -53074.5413 308.4718 -12556.3455 -144.8606 454410.7967 -5.2868 -10.2966 SMD 1873900 -17.4011 -4.64479 -13.0147 0 0 -120.315 PRESSURE: 1873900 -11733.5 -10.7314 745.575 -10.7314 -11973.9 -355.731 753.366 -344.569 -12848.3 GPRESSURE: 1873900 961.036 -182.74 483.551 200.116 454.119 -231.604 517.575 -260.56 -608.69 PRESSAVG: 1873900 612.846 -32.4574 172.463 -32.4574 677.61 8.1771 181.169 19.6968 -1207.6 GPRESSAVG: 1873900 613.06 -35.7433 158.914 -24.182 666.619 7.16995 176.611 27.3917 -1214.99 ENERGY: 1873900 6413.3517 12100.6931 5063.9230 258.8845 -113325.5279 1066.5246 1.2755 0.0000 35088.2337 -53332.6417 307.4213 -88420.8754 -53144.0335 308.2693 -12185.2333 268.8218 453110.4402 27.6196 21.5634 SMD 1874000 -17.4122 -4.61606 -13.3052 0 0 -19.7193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1874000 -11297.4 -102.136 95.3803 -102.136 -12048 -350.796 98.7616 -344.028 -13296.4 GPRESSURE: 1874000 1014.83 44.7132 -35.746 103.077 436.396 -201.755 70.2684 -180.209 -1268.84 PRESSAVG: 1874000 595.998 -21.3169 185.028 -21.3169 584.432 5.83932 192.375 12.9354 -1186.69 GPRESSAVG: 1874000 599.254 -24.7068 187.961 -16.5434 582.27 16.7274 178.788 10.1143 -1185.03 TIMING: 1874000 CPU: 14097.4, 0.0229983/step Wall: 14097.4, 0.0229983/step, 34.4016 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1874000 6373.8623 12094.2706 5042.0448 242.7454 -112917.0389 782.8666 1.0945 0.0000 35057.7472 -53322.4076 307.1542 -88380.1548 -53138.9474 307.7999 -12213.9438 60.7936 453889.5290 -2.0853 -1.1698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1874000 WRITING COORDINATES TO DCD FILE AT STEP 1874000 WRITING COORDINATES TO RESTART FILE AT STEP 1874000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1874000 FINISHED WRITING RESTART VELOCITIES SMD 1874100 -17.4279 -4.26498 -13.6623 0 -0 103.99 PRESSURE: 1874100 -10962 -75.34 392.824 -75.34 -11662.9 -251.815 389.353 -239.31 -13132.7 GPRESSURE: 1874100 1141.18 11.6511 402.147 156.674 853.766 -248.034 409.605 -354.865 -1309.24 PRESSAVG: 1874100 693.465 67.8778 -5.66928 67.8778 481.839 76.9427 -5.71209 87.5585 -1276.31 GPRESSAVG: 1874100 683.927 86.2319 4.96747 59.8735 489.961 72.9356 -10.5021 92.9521 -1278.78 ENERGY: 1874100 6353.5054 12232.2496 4960.9379 237.1924 -113424.9351 1166.2349 0.9031 0.0000 35157.9070 -53316.0049 308.0317 -88473.9119 -53131.9545 307.8342 -11919.1937 228.5689 453149.3788 -33.6690 -34.9634 SMD 1874200 -16.9605 -4.26285 -13.3513 0 0 -4.40997 PRESSURE: 1874200 -11038.1 -65.0055 269.259 -65.0055 -11443.1 213.898 271.374 229.945 -13043.2 GPRESSURE: 1874200 880.427 -70.7801 95.4093 90.8058 676.439 185.455 176.059 196.516 -1072.06 PRESSAVG: 1874200 739.135 108.141 101.447 108.141 589.355 62.4951 100.905 72.5157 -1272.45 GPRESSAVG: 1874200 737.381 89.3814 96.4021 112.495 586.404 59.519 115.816 53.5874 -1266.44 ENERGY: 1874200 6345.1908 12269.3270 5001.2322 240.9328 -113322.6838 1105.3201 1.6653 0.0000 34940.7397 -53418.2758 306.1290 -88359.0155 -53234.3543 308.6566 -11841.4509 161.6014 453831.7259 18.6799 19.1164 SMD 1874300 -16.9089 -4.38281 -13.34 0 0 -8.69842 PRESSURE: 1874300 -11912.5 135.208 -78.3243 135.208 -11072.8 116.116 -66.1842 126.354 -13614.1 GPRESSURE: 1874300 342.786 69.5283 -81.7294 204.165 947.729 -107.216 -23.4016 -90.8954 -1541.76 PRESSAVG: 1874300 709.39 36.8014 12.8335 36.8014 507.458 72.5059 19.816 90.4499 -1244.61 GPRESSAVG: 1874300 727.952 40.5106 20.6879 36.6817 509.885 66.5446 16.5723 92.943 -1250.62 ENERGY: 1874300 6434.1615 12114.6277 5058.2054 246.0546 -113595.6600 1168.6364 1.3971 0.0000 35116.9815 -53455.5958 307.6732 -88572.5773 -53262.6005 307.5675 -12199.8116 -83.7467 453739.2472 -9.2550 -4.2614 SMD 1874400 -17.3912 -4.4221 -13.389 0 -0 7.99609 PRESSURE: 1874400 -11518.2 -67.349 -13.1037 -67.349 -11596 -40.3347 -3.49118 -42.6147 -13630.5 GPRESSURE: 1874400 626.481 -186.196 -24.3335 -106.225 662.144 -19.5031 -77.7072 -7.47593 -1197.48 PRESSAVG: 1874400 694.833 -10.3068 65.5829 -10.3068 723.033 -49.331 81.4801 -46.0453 -1428.18 GPRESSAVG: 1874400 686.581 -11.6229 58.9684 -20.2752 721.072 -43.5109 85.1831 -37.8829 -1410.31 ENERGY: 1874400 6361.9770 12279.8631 5043.0496 259.8575 -113707.2385 1272.0021 1.2229 0.0000 35018.9000 -53470.3663 306.8138 -88489.2662 -53289.9068 307.5512 -12248.2319 30.3807 453553.3822 -3.4396 -0.8846 SMD 1874500 -17.6408 -4.1646 -13.559 0 -0 66.7028 PRESSURE: 1874500 -11717.2 248.31 -63.4274 248.31 -11679.6 420.752 -61.7226 419.563 -13778.8 GPRESSURE: 1874500 825.486 457.708 6.19653 222.051 647.511 386.414 -50.516 321.335 -1122.18 PRESSAVG: 1874500 706.324 -65.3428 12.2906 -65.3428 595.963 -15.7135 19.2351 -23.0378 -1309.18 GPRESSAVG: 1874500 699.734 -61.8726 10.9948 -62.5493 592.65 -14.706 23.1696 -26.3335 -1311.23 ENERGY: 1874500 6401.0776 12278.1240 5035.7978 246.4177 -113656.6483 1119.3298 1.8269 0.0000 35092.8372 -53481.2373 307.4616 -88574.0745 -53302.1996 307.8567 -12391.8776 116.9378 453926.0359 -2.2961 -6.2818 SMD 1874600 -17.8708 -4.01597 -13.6135 0 -0 85.2882 PRESSURE: 1874600 -11947.4 344.07 -123.689 344.07 -11613.6 -398.708 -115.608 -390.476 -13646.2 GPRESSURE: 1874600 477.229 123.23 -7.17426 112.655 675.394 -82.3918 -278.666 -290.705 -1340.48 PRESSAVG: 1874600 690.842 61.1215 95.0557 61.1215 576.612 -1.6564 100.948 3.52804 -1252.46 GPRESSAVG: 1874600 698.298 58.8335 98.2246 70.72 575.669 4.09927 99.9318 16.0807 -1257.62 ENERGY: 1874600 6307.9749 12140.8888 5005.7772 247.7653 -113423.5971 1097.1511 1.5486 0.0000 35151.9703 -53470.5209 307.9797 -88622.4912 -53281.3731 307.3735 -12402.3985 -62.6189 454434.4273 4.9966 5.4491 SMD 1874700 -17.715 -3.99224 -13.5357 0 -0 57.8996 PRESSURE: 1874700 -11988.4 265.986 179.577 265.986 -12000.5 23.3465 178.951 17.2422 -13475.1 GPRESSURE: 1874700 349.888 64.928 19.7868 290.06 438.257 109.239 199.036 -130.217 -1332.6 PRESSAVG: 1874700 555.475 -66.9414 85.8083 -66.9414 649.626 -0.467317 90.8968 1.88688 -1230.45 GPRESSAVG: 1874700 548.627 -64.7518 79.7502 -70.6346 651.044 -7.78354 87.018 -10.3149 -1231.44 ENERGY: 1874700 6268.8046 12226.4206 5066.8425 241.2952 -113624.9593 1278.6320 1.1463 0.0000 34962.6747 -53579.1434 306.3212 -88541.8181 -53389.0668 307.7923 -12488.0196 -181.4839 454644.9628 -8.4505 -10.5891 SMD 1874800 -17.3798 -4.10877 -13.3773 0 -0 2.54711 PRESSURE: 1874800 -11456.5 -89.3708 194.725 -89.3708 -11962.3 -180.473 194.223 -180.191 -13344 GPRESSURE: 1874800 718.283 -97.152 -37.3735 -86.0233 474.701 -206.061 161.514 -161.242 -1178.69 PRESSAVG: 1874800 700.244 -45.0573 210.227 -45.0573 579.407 -2.99217 209.39 -5.60574 -1343.25 GPRESSAVG: 1874800 697.1 -46.2034 218.012 -48.5825 589.718 -0.532979 208.012 -8.00873 -1355.17 ENERGY: 1874800 6316.5350 12187.8066 5017.7133 255.4229 -113349.1732 1075.0106 0.6901 0.0000 34887.2484 -53608.7463 305.6604 -88495.9947 -53423.7765 307.2377 -12254.2631 4.7658 454070.8917 -21.1983 -22.7850 SMD 1874900 -17.1748 -4.10449 -12.7361 0 0 -220.546 PRESSURE: 1874900 -11748.3 -525.238 -36.3692 -525.238 -11202.9 -204.983 -22.7556 -200.589 -13766.9 GPRESSURE: 1874900 202.836 -177.003 85.1119 -224.314 650.082 -276.341 -9.92234 -282.631 -1607.58 PRESSAVG: 1874900 558.728 -118.499 50.289 -118.499 593.389 -59.0328 57.3753 -61.2096 -1082.61 GPRESSAVG: 1874900 568.631 -118.138 51.6995 -114.996 584.174 -55.5732 69.7441 -53.9106 -1074.02 ENERGY: 1874900 6343.1716 12278.0250 5008.8281 235.3961 -113681.1635 1227.5562 1.0087 0.0000 35011.2800 -53575.8976 306.7471 -88587.1777 -53395.9782 307.6606 -12239.3673 -251.5543 454965.0292 23.1693 26.2629 SMD 1875000 -17.1466 -4.04741 -12.5901 0 0 -271.614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1875000 -12137.3 -83.6493 403.929 -83.6493 -11576.2 -20.5202 414.912 -13.5682 -13317.6 GPRESSURE: 1875000 438.248 46.7972 336.275 -33.8635 597.91 -34.8837 336.777 -61.782 -1470.49 PRESSAVG: 1875000 433.665 78.1277 200.014 78.1277 784.227 -40.5329 212.21 -34.3916 -1171.7 GPRESSAVG: 1875000 438.951 86.6804 197.723 77.1176 782.057 -37.7682 196.202 -27.9793 -1172.4 TIMING: 1875000 CPU: 14120.5, 0.0230875/step Wall: 14120.5, 0.0230875/step, 34.5286 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1875000 6341.3019 12177.5646 4990.7540 257.7942 -113698.8078 1351.7026 1.0891 0.0000 35006.3013 -53572.3000 306.7034 -88578.6014 -53381.8334 307.1442 -12343.7136 -144.7774 455011.5787 15.3960 16.2032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1875000 WRITING COORDINATES TO DCD FILE AT STEP 1875000 WRITING COORDINATES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART VELOCITIES SMD 1875100 -17.017 -3.9366 -13.267 0 0 -36.8291 PRESSURE: 1875100 -11842.3 -56.4591 127.919 -56.4591 -11628.2 -145.821 134.559 -147.886 -12631.2 GPRESSURE: 1875100 1054.67 -108.208 58.138 50.7887 835.683 -63.1304 5.62568 19.3887 -529.97 PRESSAVG: 1875100 580.566 -48.1832 141.628 -48.1832 571.244 -63.5231 151.488 -62.9982 -1253.38 GPRESSAVG: 1875100 577.93 -52.6051 137.991 -53.6691 588.023 -64.1243 159.167 -58.5103 -1256.19 ENERGY: 1875100 6343.0354 12136.2064 5015.0326 270.6711 -114037.0848 1624.4005 0.4734 0.0000 35005.1602 -53642.1053 306.6934 -88647.2655 -53459.4532 307.7731 -12033.9079 453.4613 454422.3779 -33.8568 -30.0793 SMD 1875200 -17.1256 -4.12796 -13.8249 0 -0 156.626 PRESSURE: 1875200 -12437.3 -56.399 470.338 -56.399 -11855.6 -69.6014 468.801 -68.3708 -13996.3 GPRESSURE: 1875200 204.26 -149.019 258.431 -245.733 335.061 56.9723 345.721 -45.3492 -1564.35 PRESSAVG: 1875200 660.998 -10.7621 137.317 -10.7621 650.029 -35.3081 138.363 -38.8872 -1180.21 GPRESSAVG: 1875200 656.323 -9.52879 134.07 -13.3663 640.774 -41.7791 129.014 -47.9677 -1171.52 ENERGY: 1875200 6334.1368 12098.3939 5074.0578 274.4221 -113630.6222 1200.2738 0.4521 0.0000 34998.5352 -53650.3504 306.6354 -88648.8856 -53462.1673 307.6309 -12763.0425 -341.6762 454968.1017 43.6060 41.8595 LDB: ============= START OF LOAD BALANCING ============== 14132.7 LDB: ============== END OF LOAD BALANCING =============== 14132.7 SMD 1875300 -17.415 -4.13187 -13.9211 0 -0 189.703 PRESSURE: 1875300 -12108.1 3.57444 267.722 3.57444 -11882.3 -191.23 263.786 -197.202 -13021 GPRESSURE: 1875300 514.344 90.0911 64.293 53.4148 273.809 -43.4083 65.624 -168.427 -876.969 PRESSAVG: 1875300 526.883 -37.1429 62.0402 -37.1429 539.401 -20.2328 57.8825 -23.415 -1124.03 GPRESSAVG: 1875300 514.765 -48.7508 66.8586 -19.1442 542.081 -14.614 74.8948 -22.5592 -1127.7 ENERGY: 1875300 6344.4711 12199.2550 5003.6382 273.9828 -113643.7594 1209.6151 0.7608 0.0000 34892.9021 -53719.1341 305.7099 -88612.0362 -53538.8137 306.9452 -12337.1635 -29.6054 454923.8004 -19.2473 -23.6195 LDB: ============= START OF LOAD BALANCING ============== 14135.1 LDB: TIME 14135.1 LOAD: AVG 1.50706 MAX 1.55268 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22513 LDB: TIME 14135.1 LOAD: AVG 1.50706 MAX 1.55268 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22513 LDB: ============== END OF LOAD BALANCING =============== 14135.1 SMD 1875400 -17.4681 -3.8946 -13.503 0 -0 44.1037 PRESSURE: 1875400 -11678.3 -166.13 323.202 -166.13 -12309.1 186.814 322.87 172.278 -12920.9 GPRESSURE: 1875400 695.312 16.072 91.6706 -75.4791 217.848 192.355 189.981 178.112 -1222.99 PRESSAVG: 1875400 556 -10.9693 94.3332 -10.9693 561.701 40.7833 94.0673 29.0433 -1166.81 GPRESSAVG: 1875400 566.72 -8.7076 92.4555 -16.0529 565.627 34.9651 93.5707 26.9258 -1173.76 ENERGY: 1875400 6357.3646 12082.3261 5047.7707 259.4431 -113583.0318 1228.1961 1.1809 0.0000 34870.2035 -53736.5467 305.5110 -88606.7503 -53555.8922 306.7710 -12302.7867 -103.2774 454771.8380 -16.3702 -13.8030 SMD 1875500 -17.2583 -3.46893 -12.7551 0 0 -216.042 PRESSURE: 1875500 -10970.3 113.215 -223.7 113.215 -11255.1 133.926 -214.357 130.566 -12937.8 GPRESSURE: 1875500 963.13 32.0118 -165.077 73.6274 807.095 143.487 -229.177 48.8893 -1039.69 PRESSAVG: 1875500 597.289 81.0495 121.916 81.0495 553.657 34.7766 124.499 24.9544 -1178.81 GPRESSAVG: 1875500 592.569 89.7394 119.402 79.9844 550.144 26.0562 117.298 32.1496 -1172.23 ENERGY: 1875500 6296.2898 12004.8580 5039.3483 250.9071 -113527.7990 1189.3347 1.2560 0.0000 34978.7391 -53767.0661 306.4620 -88745.8052 -53580.1456 306.6086 -11721.0865 243.5128 453889.2128 -9.2884 -9.8390 SMD 1875600 -17.3805 -3.23085 -13.0403 0 0 -117.327 PRESSURE: 1875600 -12271.7 193.129 -26.8664 193.129 -11863.7 181.838 -13.9447 182.004 -13470.4 GPRESSURE: 1875600 23.2852 149.206 28.2419 181.808 389.089 86.9211 -24.1599 61.1563 -1093.98 PRESSAVG: 1875600 558.367 80.4256 -8.5713 80.4256 611.55 110.402 2.69679 110.338 -1151.37 GPRESSAVG: 1875600 563.152 67.2811 -8.93096 76.6828 612.809 118.814 1.91502 98.9796 -1149.74 ENERGY: 1875600 6422.2284 12083.8277 5019.4442 235.3734 -113834.9212 1256.8423 1.1431 0.0000 34960.5229 -53855.5392 306.3024 -88816.0621 -53673.4673 305.9019 -12535.2774 -227.2009 454042.1523 6.1822 8.7414 SMD 1875700 -17.5037 -3.95577 -13.6321 0 -0 87.9352 PRESSURE: 1875700 -11692.2 189.293 -61.3319 189.293 -12622.7 369.775 -59.1912 370.835 -13518.5 GPRESSURE: 1875700 408.499 119.811 -17.9712 145.382 3.32813 189.637 19.8266 246.953 -1490.38 PRESSAVG: 1875700 635.356 -32.8049 100.447 -32.8049 573.083 35.6252 107.64 37.1132 -1138.69 GPRESSAVG: 1875700 631.315 -38.0593 107.378 -21.5702 574.304 29.8314 104.383 38.611 -1138.92 ENERGY: 1875700 6430.8479 12043.7268 5116.7475 237.8553 -113265.8197 881.1306 0.5847 0.0000 34732.6293 -53822.2976 304.3057 -88554.9270 -53638.0784 306.2527 -12611.1562 -359.5187 454605.7317 23.2487 22.2323 SMD 1875800 -17.682 -4.2001 -13.9224 0 -0 188.411 PRESSURE: 1875800 -11629.7 -34.0797 36.6832 -34.0797 -11590.4 413.834 35.5622 416.48 -13292.8 GPRESSURE: 1875800 824.97 -61.7407 231.931 -224.703 786.096 230.277 99.4633 125.826 -1316.85 PRESSAVG: 1875800 589.751 -11.5419 66.2435 -11.5419 627.81 62.3875 65.1236 61.4101 -1198.47 GPRESSAVG: 1875800 592.268 5.31763 66.6929 -22.6351 621.854 62.7229 72.1989 60.0457 -1199.65 ENERGY: 1875800 6292.4183 12195.1617 5042.9604 242.0309 -113690.4739 1193.2426 0.2906 0.0000 34810.0720 -53914.2973 304.9842 -88724.3693 -53730.6019 305.7442 -12170.9540 98.0708 454317.7582 6.3632 4.8231 SMD 1875900 -17.6354 -3.79402 -13.3441 0 0 -12.803 PRESSURE: 1875900 -11797.3 25.1855 339.868 25.1855 -11503.6 -57.6705 347.739 -56.1666 -13574.4 GPRESSURE: 1875900 676.711 -74.6755 27.3293 -32.311 865.58 14.9338 79.3413 40.2613 -1105.85 PRESSAVG: 1875900 648.715 -52.4228 31.9338 -52.4228 531.091 44.4708 33.4254 47.2784 -1255.02 GPRESSAVG: 1875900 652.07 -59.4694 35.7012 -45.1932 526.043 48.7653 33.3381 56.9408 -1255.48 ENERGY: 1875900 6343.1140 12244.2534 5053.9301 248.7064 -113691.3525 1066.6295 0.5914 0.0000 34901.1679 -53832.9599 305.7823 -88734.1278 -53642.9639 306.7443 -12291.7364 145.4792 453320.2311 -25.0696 -25.7886 SMD 1876000 -17.207 -3.81308 -12.9409 0 0 -153.236 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1876000 -12294.9 154.255 100.605 154.255 -11546.4 -169.393 114.305 -172.181 -13689.1 GPRESSURE: 1876000 62.3021 15.039 0.66362 316.285 547.222 136.713 120.279 -89.1308 -1503.91 PRESSAVG: 1876000 742.867 33.5057 104.825 33.5057 560.395 -19.9597 111.896 -21.7839 -1266.5 GPRESSAVG: 1876000 732.596 38.6617 96.3715 33.7191 570.198 -23.3292 103.206 -29.098 -1266.2 TIMING: 1876000 CPU: 14143.5, 0.0230231/step Wall: 14143.5, 0.0230231/step, 34.4259 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1876000 6261.2711 12109.9323 5002.9805 239.1712 -113569.1359 1163.3027 1.9085 0.0000 34855.1064 -53935.4632 305.3788 -88790.5696 -53752.2218 306.1731 -12510.1332 -298.1298 454565.6391 12.2542 12.1986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1876000 WRITING COORDINATES TO DCD FILE AT STEP 1876000 WRITING COORDINATES TO RESTART FILE AT STEP 1876000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1876000 FINISHED WRITING RESTART VELOCITIES SMD 1876100 -16.8779 -4.55957 -13.3335 0 0 -17.1833 PRESSURE: 1876100 -12099.8 -89.608 288.26 -89.608 -12112.3 -168.42 298.166 -183.228 -12813.3 GPRESSURE: 1876100 479.416 103.589 149.847 10.9004 262.367 21.4801 199.797 271.541 -930.25 PRESSAVG: 1876100 582.154 -11.2381 104.156 -11.2381 554.684 -102.462 116.915 -110.683 -1142.4 GPRESSAVG: 1876100 593.55 -10.9831 100.842 -12.0968 547.504 -102.362 120.41 -104.115 -1146.38 ENERGY: 1876100 6347.3212 12116.4200 5045.0771 243.8955 -113677.4867 1275.6102 1.8701 0.0000 34710.0396 -53937.2530 304.1078 -88647.2926 -53759.8035 305.6104 -12341.8049 -62.8224 454351.3217 -1.8540 -1.7747 SMD 1876200 -16.7443 -4.72586 -13.7427 0 -0 124.601 PRESSURE: 1876200 -11926.9 9.58998 360.001 9.58998 -11599.3 -185.445 361.165 -197.793 -13260 GPRESSURE: 1876200 595.644 9.24414 306.104 -7.34794 676.288 88.9662 123.584 100.175 -1056 PRESSAVG: 1876200 561.969 -0.386855 119.72 -0.386855 527.418 5.08701 126.729 -10.5481 -1117.56 GPRESSAVG: 1876200 561.93 -7.12705 128.356 -4.80218 530.605 11.6689 128.676 -9.1684 -1117.82 ENERGY: 1876200 6422.2549 12198.7827 5008.9057 254.6010 -113551.6825 1078.3321 0.8243 0.0000 34731.2200 -53856.7619 304.2933 -88587.9819 -53686.5414 305.7476 -12262.0408 71.9781 453967.8082 -9.3893 -8.4275 SMD 1876300 -17.2249 -4.55974 -13.9295 0 -0 189.17 PRESSURE: 1876300 -11675.5 144.92 23.8268 144.92 -11759.4 187.012 22.6012 175.973 -13186.4 GPRESSURE: 1876300 531.372 72.3665 -93.1121 261.657 596.408 110.51 -116.916 137.495 -1175.11 PRESSAVG: 1876300 691.018 0.286546 60.5735 0.286546 462.067 106.031 60.5438 95.6406 -1246.08 GPRESSAVG: 1876300 692.543 -10.6247 54.8522 -2.05353 463.383 106.058 71.0363 85.9168 -1251.94 ENERGY: 1876300 6394.5643 12146.4038 5032.7507 242.6789 -113559.6537 1137.8831 0.8236 0.0000 34822.0888 -53782.4604 305.0895 -88604.5492 -53602.2101 305.8798 -12207.0932 -15.7765 454335.7536 -30.9996 -32.0053 SMD 1876400 -17.5811 -4.34008 -13.5875 0 -0 69.9921 PRESSURE: 1876400 -11692.9 -447.309 171.341 -447.309 -11661.3 12.7038 180.289 -1.39572 -12777.8 GPRESSURE: 1876400 819.023 -158.049 24.4555 -240.432 647.225 -44.3748 81.0932 -68.9237 -735.843 PRESSAVG: 1876400 641.121 6.80573 137.042 6.80573 514.002 102.974 141.163 90.6669 -1196.52 GPRESSAVG: 1876400 635.737 18.6846 145.351 7.65766 515.814 95.9176 134.022 93.0431 -1194.71 ENERGY: 1876400 6293.9540 12215.4471 5010.0141 257.1588 -113651.4880 1385.9086 1.5476 0.0000 34709.9095 -53777.5483 304.1066 -88487.4578 -53596.1897 306.0883 -12044.0211 243.4682 455140.6202 -13.7983 -14.3847 SMD 1876500 -17.5884 -3.90365 -13.2357 0 0 -52.5649 PRESSURE: 1876500 -11571.2 -120.281 182.429 -120.281 -11779.5 -65.3397 188.115 -75.6589 -13258.8 GPRESSURE: 1876500 956.941 136.978 136.732 -93.5415 627.482 -95.5972 196.853 -104.837 -786.934 PRESSAVG: 1876500 637.932 -41.7275 71.4034 -41.7275 621.33 -31.1869 81.4313 -42.6667 -1217.15 GPRESSAVG: 1876500 640.794 -26.7884 68.1102 -40.4607 614.898 -22.1475 89.288 -45.4378 -1204.95 ENERGY: 1876500 6316.7581 12165.0552 5016.7984 235.3309 -113895.2740 1525.0556 0.7568 0.0000 34987.7475 -53647.7714 306.5409 -88635.5189 -53466.1680 306.5109 -12203.1899 265.8297 454310.0579 14.0363 16.9150 SMD 1876600 -17.0452 -3.58904 -13.2583 0 0 -45.0716 PRESSURE: 1876600 -11678.5 -149.218 -131.078 -149.218 -11810.1 12.6041 -136.6 4.03429 -13511.2 GPRESSURE: 1876600 603.415 23.5412 -83.0536 -70.2349 440.177 6.62324 -4.11049 -129.152 -1624.71 PRESSAVG: 1876600 722.712 68.7654 103.937 68.7654 552.148 13.9016 104.52 4.55768 -1292.8 GPRESSAVG: 1876600 721.617 53.5114 98.797 73.0863 547.245 10.7137 92.7977 -4.58208 -1301.36 ENERGY: 1876600 6311.4856 12131.1141 5016.9603 240.8707 -113536.0543 1261.5668 0.8606 0.0000 35022.1211 -53551.0750 306.8420 -88573.1961 -53361.0817 307.5237 -12333.2615 -193.7045 455195.6794 -5.9804 -10.8333 SMD 1876700 -16.4321 -3.79942 -13.3145 0 0 -25.8678 PRESSURE: 1876700 -11091.4 -115.335 359.594 -115.335 -11274.9 244.701 357.137 240.487 -13429.2 GPRESSURE: 1876700 1097.31 -58.9939 247.01 26.4775 910.685 187.504 523.194 182.502 -1220.35 PRESSAVG: 1876700 661.522 38.5222 123.356 38.5222 722.22 90.8691 117.553 85.0561 -1373.81 GPRESSAVG: 1876700 658.961 34.6798 137.677 24.9956 724.362 89.1949 118.853 95.2185 -1371.24 ENERGY: 1876700 6334.5960 12220.2185 5002.5687 235.7673 -113684.9635 1289.6332 0.7986 0.0000 34970.9117 -53630.4695 306.3934 -88601.3812 -53439.6806 307.3650 -11931.8255 262.5487 454496.5168 3.3107 4.0263 SMD 1876800 -16.7641 -3.74502 -13.7119 0 -0 111.813 PRESSURE: 1876800 -11677.9 -135.803 444.551 -135.803 -11828.6 -280.053 439.861 -273.494 -13203 GPRESSURE: 1876800 598.849 87.8504 365.445 -129.649 389.105 -47.7033 277.989 -33.0341 -1140.29 PRESSAVG: 1876800 744.352 -77.0369 221.165 -77.0369 630.25 -14.3428 217.086 -11.5688 -1410.09 GPRESSAVG: 1876800 747.423 -73.2508 211.28 -66.8606 629.33 -16.5305 216.426 -10.7468 -1401.1 ENERGY: 1876800 6358.7390 12135.8322 5007.6381 240.5278 -113603.9062 1194.7184 0.7289 0.0000 35013.9124 -53651.8093 306.7701 -88665.7218 -53473.0532 306.7483 -12236.4734 -50.7780 454640.2148 -11.8295 -8.1149 SMD 1876900 -17.1288 -3.83445 -13.5698 0 -0 62.0984 PRESSURE: 1876900 -11131.8 -157.788 94.1406 -157.788 -11291.9 164.976 92.3527 172.6 -13274.3 GPRESSURE: 1876900 1112.05 -167.221 22.6846 -230.191 871.003 173.801 80.2632 256.106 -1012.61 PRESSAVG: 1876900 804.206 50.9379 183.279 50.9379 526.725 80.3733 179.928 86.3779 -1216.9 GPRESSAVG: 1876900 803.961 51.6376 187.906 54.0862 522.186 87.1768 173.624 82.0426 -1221.36 ENERGY: 1876900 6327.6089 12160.5334 5010.9775 266.1740 -113675.9072 1186.2984 0.5760 0.0000 35076.9851 -53646.7540 307.3227 -88723.7391 -53466.6530 307.1263 -11899.3432 323.4804 454797.8963 38.0112 34.9306 SMD 1877000 -17.1654 -4.0731 -12.9262 0 0 -161.805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1877000 -11964.5 433.577 68.4313 433.577 -11667.2 -173.134 69.3229 -179.436 -13873.8 GPRESSURE: 1877000 331.876 332.204 8.81632 208.109 445.775 -76.6745 140.913 -214.216 -1524.89 PRESSAVG: 1877000 720.253 49.7611 95.3736 49.7611 594.993 -21.8453 95.2631 -20.2981 -1222.01 GPRESSAVG: 1877000 721.878 64.2972 95.0164 38.4775 600.606 -22.1604 99.8518 -13.7285 -1224.62 TIMING: 1877000 CPU: 14166.5, 0.0229401/step Wall: 14166.5, 0.0229401/step, 34.2955 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1877000 6343.5681 12207.1018 5023.9011 267.8711 -113601.9554 1196.2970 0.6931 0.0000 34917.4883 -53645.0349 305.9253 -88562.5232 -53465.9687 306.8773 -12501.8269 -249.0784 455405.3833 31.0782 32.6215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1877000 WRITING COORDINATES TO DCD FILE AT STEP 1877000 WRITING COORDINATES TO RESTART FILE AT STEP 1877000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1877000 FINISHED WRITING RESTART VELOCITIES SMD 1877100 -17.264 -4.37828 -13.078 0 0 -109.422 PRESSURE: 1877100 -11085.8 -11.1778 286.554 -11.1778 -11750.3 -71.6656 284.917 -79.7372 -13632.3 GPRESSURE: 1877100 827.314 -23.0892 387.373 -252.679 486.931 -225.266 319.475 -174.369 -1250.45 PRESSAVG: 1877100 762.269 89.5951 80.1661 89.5951 626.631 -95.0242 78.5956 -103.04 -1338.47 GPRESSAVG: 1877100 755.728 77.5892 76.0622 91.5359 631.702 -95.9109 81.6583 -110.038 -1328.84 ENERGY: 1877100 6329.4615 12248.7154 4993.8123 225.1451 -113521.2385 1136.4302 1.0590 0.0000 35019.4771 -53567.1378 306.8189 -88586.6149 -53376.4309 307.1352 -12156.1424 21.2655 456332.9773 16.8103 19.5292 SMD 1877200 -16.7839 -4.35453 -12.9693 0 0 -147.549 PRESSURE: 1877200 -11150.7 5.56675 274.512 5.56675 -11724.2 75.531 270.684 54.1091 -13861.5 GPRESSURE: 1877200 937.268 14.7823 339.58 128.562 734.924 -28.5476 302.313 60.8189 -1595.02 PRESSAVG: 1877200 745.802 51.2557 69.2067 51.2557 607.576 56.2505 65.673 43.032 -1357.75 GPRESSAVG: 1877200 741.94 50.7505 73.7641 63.0402 604.749 52.3454 74.7773 52.8671 -1365.17 ENERGY: 1877200 6284.1688 12115.2911 4985.8020 274.9716 -113802.9443 1427.0994 1.7017 0.0000 35122.6076 -53591.3021 307.7224 -88713.9097 -53402.6103 306.9670 -12245.4536 25.7234 454511.3648 -1.4579 -6.1599 SMD 1877300 -16.7734 -4.56413 -12.8569 0 0 -186.946 PRESSURE: 1877300 -11335.6 -151.169 110.505 -151.169 -12156.9 -382.564 107.72 -398.021 -13781.4 GPRESSURE: 1877300 626.129 -101.842 310.087 -4.13156 390.443 35.8426 -12.7022 -210.553 -1535.42 PRESSAVG: 1877300 698.917 -30.8608 110.812 -30.8608 648.919 -0.0118173 107.127 -17.2179 -1402.76 GPRESSAVG: 1877300 705.169 -21.8354 111.021 -35.9331 651.96 0.375705 99.6454 -26.1136 -1402.34 ENERGY: 1877300 6306.9596 12148.5733 5005.7685 249.0238 -113371.0284 1041.5567 1.6939 0.0000 35019.7768 -53597.6758 306.8215 -88617.4527 -53413.0738 307.0075 -12424.6178 -172.9505 455203.0684 -18.3072 -15.0685 SMD 1877400 -16.9343 -4.86958 -12.8351 0 0 -194.851 PRESSURE: 1877400 -10819.8 -197.371 299.34 -197.371 -12200 6.31785 296.546 -1.14284 -12816.8 GPRESSURE: 1877400 1204.96 -1.04844 241.953 4.80744 348.935 165.719 341.757 66.922 -621.377 PRESSAVG: 1877400 599.454 66.6986 89.1163 66.6986 591.376 -61.714 85.5767 -74.3215 -1202.5 GPRESSAVG: 1877400 597.55 55.9468 88.8397 68.896 589.484 -55.6348 97.3151 -67.6632 -1200.19 ENERGY: 1877400 6322.5699 12315.8193 4973.4759 251.0713 -113872.4599 1369.4808 1.5465 0.0000 35094.0710 -53544.4253 307.4724 -88638.4963 -53354.6587 307.5475 -11945.5049 310.8386 454561.5844 -3.8894 -4.3857 SMD 1877500 -17.2268 -5.1171 -13.0268 0 0 -128.597 PRESSURE: 1877500 -11754.8 -343.102 73.3541 -343.102 -11765.8 121.139 71.9422 121.454 -13806 GPRESSURE: 1877500 304.956 -182.279 6.26045 -117.187 639.435 94.9291 -11.2374 55.1848 -1563.7 PRESSAVG: 1877500 802.718 -134.121 -68.9771 -134.121 464.109 116.385 -70.3779 114.312 -1239.04 GPRESSAVG: 1877500 798.829 -128.514 -68.0626 -129.179 454.703 119.176 -81.3876 110.521 -1245.01 ENERGY: 1877500 6442.4690 12234.1630 5028.0330 250.2204 -113591.9392 1195.9717 1.3711 0.0000 34920.2851 -53519.4259 305.9498 -88439.7110 -53337.3597 307.2522 -12442.1982 -206.4352 455777.2441 9.2622 2.8417 SMD 1877600 -17.2703 -4.56225 -13.1817 0 0 -75.1308 PRESSURE: 1877600 -11153 -127.264 -115.764 -127.264 -11706.4 -345.878 -115.18 -338.054 -13453.2 GPRESSURE: 1877600 961.268 -130.873 -81.3255 16.3877 660.91 -273.225 -7.14292 -465.342 -1014.3 PRESSAVG: 1877600 686.189 -120.469 82.1133 -120.469 656.303 -5.17531 80.1246 0.356818 -1318.95 GPRESSAVG: 1877600 688.981 -116.003 77.8393 -120.823 663.102 -9.78368 78.9508 1.4237 -1315.28 ENERGY: 1877600 6237.4366 12181.2412 5008.2974 248.0586 -113855.8425 1474.6275 1.6101 0.0000 35288.0730 -53416.4981 309.1721 -88704.5711 -53225.6320 307.7049 -12104.2172 202.6266 455487.8541 7.8460 12.2675 SMD 1877700 -17.156 -3.83742 -13.336 0 0 -21.8928 PRESSURE: 1877700 -11523.3 155.927 -272.314 155.927 -11047.4 11.1657 -266.64 19.5545 -12992.3 GPRESSURE: 1877700 448.32 32.0152 -111.788 42.3215 794.921 208.831 -230.318 136.173 -1003.51 PRESSAVG: 1877700 663.089 -68.8255 -19.6559 -68.8255 567.171 -32.876 -17.5413 -22.6404 -1329.3 GPRESSAVG: 1877700 665.334 -69.191 -13.9378 -75.3474 567.304 -27.7776 -17.2455 -16.7428 -1331.73 ENERGY: 1877700 6218.2621 12264.2648 5006.6332 251.5682 -113464.6555 1183.5868 1.1183 0.0000 35245.3982 -53293.8239 308.7983 -88539.2221 -53105.2948 308.3357 -11854.3257 79.9092 456306.5969 -33.0140 -33.0305 SMD 1877800 -17.2124 -4.31451 -13.4536 0 -0 18.6262 PRESSURE: 1877800 -11810.3 -61.4772 -28.1312 -61.4772 -11365.9 204.66 -22.7048 213.952 -12919.1 GPRESSURE: 1877800 626.168 -119.849 -67.3778 -168.891 1011.78 89.1407 222.572 136.091 -788.242 PRESSAVG: 1877800 675.52 -9.23791 -9.0071 -9.23791 489.731 1.68813 -4.22828 13.4888 -1181 GPRESSAVG: 1877800 676.779 -17.318 -24.1794 -3.99208 492.623 1.77393 1.70986 5.61964 -1179.78 ENERGY: 1877800 6338.6205 12297.6041 4999.2826 266.6878 -113807.3342 1437.5605 0.5546 0.0000 35340.8403 -53126.1838 309.6345 -88467.0241 -52942.2402 308.9801 -12031.7853 283.2362 455021.4615 -5.2485 -3.4593 SMD 1877900 -17.2053 -4.52345 -13.7354 0 -0 116.166 PRESSURE: 1877900 -11801.8 197.349 -53.8726 197.349 -11948.4 75.783 -51.6117 85.6671 -14337 GPRESSURE: 1877900 287.131 38.7304 61.0212 124.656 302.321 53.9042 -227.169 -216.76 -1842.06 PRESSAVG: 1877900 754.422 70.093 -66.3987 70.093 514.195 25.2294 -61.155 31.7231 -1286.02 GPRESSAVG: 1877900 750.61 66.5812 -59.156 76.0511 520.035 21.0586 -69.3781 32.2323 -1287.1 ENERGY: 1877900 6439.1689 12373.3888 5027.9940 259.8766 -113467.9997 1090.7909 1.2202 0.0000 35124.6363 -53150.9239 307.7402 -88275.5602 -52964.8969 308.5880 -12695.7243 -417.5347 456290.6289 -5.8016 -5.4855 SMD 1878000 -17.3069 -4.42927 -13.6073 0 -0 71.328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1878000 -12056.9 23.9733 339.066 23.9733 -11901.3 -98.1081 348.597 -87.254 -13958.7 GPRESSURE: 1878000 0.37564 -82.5962 217.657 176.082 409.732 -82.8484 129.332 -42.0831 -1557.07 PRESSAVG: 1878000 742.275 155.998 111.502 155.998 477.867 7.25906 115.069 20.7457 -1170.42 GPRESSAVG: 1878000 741.542 154.27 113.796 150.461 478.527 8.08105 113.461 29.3964 -1173.61 TIMING: 1878000 CPU: 14189.5, 0.0230374/step Wall: 14189.5, 0.0230374/step, 34.4346 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1878000 6391.1611 12329.9579 5028.0207 257.0080 -113739.2171 1256.5335 2.0756 0.0000 35230.1596 -53244.3008 308.6647 -88474.4604 -53050.4678 309.0209 -12638.9839 -382.3201 455914.9027 16.5732 15.4871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1878000 WRITING COORDINATES TO DCD FILE AT STEP 1878000 WRITING COORDINATES TO RESTART FILE AT STEP 1878000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1878000 FINISHED WRITING RESTART VELOCITIES SMD 1878100 -17.6665 -4.28682 -13.0943 0 0 -107.252 PRESSURE: 1878100 -10924.1 -19.6328 -15.9308 -19.6328 -11723.4 7.83709 -4.25318 15.8943 -13207.7 GPRESSURE: 1878100 1058.35 79.4813 2.45388 -47.432 558.744 188.09 111.079 179.387 -994.026 PRESSAVG: 1878100 736.836 16.8779 31.0849 16.8779 455.427 1.597 41.9737 11.7666 -1225.22 GPRESSAVG: 1878100 737.67 26.9573 27.6761 7.31583 444.741 1.81683 47.9639 10.8926 -1220.27 ENERGY: 1878100 6367.6713 12419.3454 4963.1356 262.9405 -113626.4252 1279.7892 1.7093 0.0000 35171.0001 -53160.8339 308.1464 -88331.8340 -52978.3231 309.2136 -11951.7368 207.6886 455696.6376 -10.9846 -12.6197 SMD 1878200 -17.8244 -3.86642 -12.8872 0 0 -179.543 PRESSURE: 1878200 -10895 -418.75 325.502 -418.75 -11873.7 173.415 336.282 183.183 -13633.7 GPRESSURE: 1878200 1094.81 -339.043 144.61 -306.919 634.385 137.93 -58.1283 190.42 -1252.76 PRESSAVG: 1878200 737.931 -8.32123 118.699 -8.32123 474.509 58.541 132.156 65.5987 -1216.7 GPRESSAVG: 1878200 745.218 -13.2126 117.724 -3.0358 472.543 51.1213 134.694 57.519 -1222.05 ENERGY: 1878200 6394.1953 12363.4139 5033.6656 267.3396 -113876.8539 1359.2095 1.2226 0.0000 35337.4301 -53120.3771 309.6046 -88457.8072 -52934.2930 309.3225 -12134.1310 158.8112 456338.4217 -1.4210 -1.4304 SMD 1878300 -17.3313 -3.81953 -13.0069 0 0 -138.281 PRESSURE: 1878300 -11490.6 284.034 396.127 284.034 -11952.8 177.989 401.483 193.584 -12921 GPRESSURE: 1878300 643.484 166.381 232.828 124.233 606.723 258.974 135.711 250.68 -926.171 PRESSAVG: 1878300 798.44 -17.472 176.148 -17.472 456.149 97.8086 183.68 109.471 -1272.88 GPRESSAVG: 1878300 795.021 -16.5371 182.57 -18.4895 460.999 99.1433 172.382 116.159 -1272.92 ENERGY: 1878300 6333.5235 12432.5977 5020.9225 241.7744 -113532.1331 1295.4701 1.1880 0.0000 35189.4774 -53017.1795 308.3083 -88206.6569 -52833.9517 310.3531 -12121.4849 108.0120 455287.5069 -6.0970 -5.6318 SMD 1878400 -17.1587 -4.35177 -12.9927 0 0 -143.585 PRESSURE: 1878400 -11787.4 87.0224 230.407 87.0224 -11533.6 45.1571 231.969 55.9616 -13414.9 GPRESSURE: 1878400 337.095 8.02942 271.442 128.306 734.171 24.7293 95.1837 133.453 -1173.1 PRESSAVG: 1878400 587.241 -26.236 80.6485 -26.236 504.004 115.466 83.8737 131.417 -1125.7 GPRESSAVG: 1878400 586.539 -38.1063 72.6247 -14.004 503.96 119.576 98.0464 127.311 -1123.77 ENERGY: 1878400 6372.8878 12276.1831 5050.0725 253.8810 -113518.5170 1162.0327 0.9164 0.0000 35383.2397 -53019.3039 310.0059 -88402.5436 -52836.7366 309.6496 -12245.2852 -33.9438 455063.0414 -11.4834 -11.0910 SMD 1878500 -16.9202 -4.9459 -13.0729 0 0 -116.058 PRESSURE: 1878500 -11066.5 139.431 90.3334 139.431 -11683.6 9.67995 85.1829 17.8586 -13452.2 GPRESSURE: 1878500 1268.96 33.0932 114.964 100.708 725.96 35.7768 196.581 -121.921 -1358.95 PRESSAVG: 1878500 619.888 -87.7912 126.142 -87.7912 500.593 26.7826 126.88 34.4164 -1100.59 GPRESSAVG: 1878500 627.327 -80.0469 125.846 -96.4804 498.762 27.9901 125.871 27.4446 -1108.21 ENERGY: 1878500 6375.8916 12353.4540 4997.2143 242.3799 -113605.4009 1305.4268 0.7680 0.0000 35332.5074 -52997.7590 309.5615 -88330.2664 -52812.2481 310.5719 -12067.4467 211.9900 455087.1809 6.6300 5.9599 SMD 1878600 -16.8646 -5.02119 -13.3942 0 0 -4.78941 PRESSURE: 1878600 -11768.5 -322.355 -270.948 -322.355 -11661.9 38.8991 -278.215 50.1364 -12951.3 GPRESSURE: 1878600 600.289 -314.937 -83.7198 -293.419 420.345 58.0953 -110.888 174.514 -1119.29 PRESSAVG: 1878600 698.636 -85.2343 39.6964 -85.2343 572.38 46.9136 31.818 56.6831 -1294.89 GPRESSAVG: 1878600 690.484 -86.1455 45.0507 -97.6094 567.536 32.1728 31.562 64.07 -1292.32 ENERGY: 1878600 6362.9675 12450.3427 4994.7596 249.1015 -113418.8934 1214.0359 1.4401 0.0000 35247.2638 -52898.9822 308.8146 -88146.2460 -52724.3893 310.0248 -12127.2486 -32.8869 456520.6732 -7.9589 -11.4345 SMD 1878700 -16.7207 -4.78653 -13.6637 0 -0 88.4856 PRESSURE: 1878700 -11633.6 -76.3632 171.066 -76.3632 -12009 203.703 161.605 201.083 -13442 GPRESSURE: 1878700 591.522 -65.8538 76.0524 -23.3064 69.7062 286.238 -23.7762 333.017 -1355.45 PRESSAVG: 1878700 676.84 -113.925 108.933 -113.925 541.578 57.4417 100.661 59.6787 -1110.08 GPRESSAVG: 1878700 674.252 -100.213 104.419 -113.638 545.28 69.0943 100.264 59.3307 -1113.83 ENERGY: 1878700 6390.8068 12379.0270 5011.3573 257.3259 -113323.2550 1074.1879 0.8266 0.0000 35276.5717 -52933.1517 309.0714 -88209.7234 -52750.1983 309.5469 -12361.5090 -231.4062 454793.3137 36.1114 35.2348 SMD 1878800 -17.0719 -4.82847 -13.4838 0 -0 25.6209 PRESSURE: 1878800 -11500.8 14.4072 -282.932 14.4072 -11408.6 -23.889 -290.275 -20.1294 -13380.7 GPRESSURE: 1878800 822.063 115.7 -141.115 58.14 714.38 -58.2951 -387.564 155.637 -1032.33 PRESSAVG: 1878800 620.472 -38.289 12.2748 -38.289 597.052 58.7235 1.44226 61.1073 -1212.4 GPRESSAVG: 1878800 621.617 -54.254 16.7788 -18.6169 600.513 50.3967 2.43646 58.7099 -1197.34 ENERGY: 1878800 6384.6931 12225.0996 5072.7882 255.9659 -113453.2455 1271.6915 1.3433 0.0000 35312.8557 -52928.8083 309.3893 -88241.6639 -52749.7963 309.9271 -12096.7094 168.0370 453777.5909 1.7095 8.2638 SMD 1878900 -17.1068 -4.64713 -12.9116 0 0 -173.476 PRESSURE: 1878900 -12033.5 -39.1363 -177.839 -39.1363 -11323.9 -168.431 -178.351 -166.893 -13477.1 GPRESSURE: 1878900 426.422 16.3279 -160.586 -19.3758 805.409 -193.652 -139.696 64.5257 -1298.44 PRESSAVG: 1878900 614.023 -155.002 8.52429 -155.002 645.52 -14.4346 6.69487 -10.5055 -1132.79 GPRESSAVG: 1878900 620.091 -162.449 5.17197 -161 648.495 -4.28524 2.06195 -5.3888 -1147.11 ENERGY: 1878900 6442.5707 12360.1359 5061.3178 242.8237 -113379.5316 1134.6635 1.3834 0.0000 35281.6597 -52854.9769 309.1160 -88136.6366 -52676.5102 310.5131 -12278.1745 -22.2025 453842.6785 42.2516 40.4908 SMD 1879000 -16.6729 -3.91358 -13.8128 0 -0 139.234 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1879000 -11663.3 240.185 477.563 240.185 -11172.2 146.912 471.592 143.198 -13699.1 GPRESSURE: 1879000 716.846 195.86 232.611 251.525 884.189 196.53 219.17 45.4437 -1440.18 PRESSAVG: 1879000 574.089 42.6349 186.815 42.6349 687.789 -32.2329 185.279 -32.9485 -1238.97 GPRESSAVG: 1879000 574.344 42.325 185.709 47.4272 676.594 -28.0269 186.11 -32.7518 -1232.71 TIMING: 1879000 CPU: 14212.5, 0.0229488/step Wall: 14212.5, 0.0229488/step, 34.2957 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1879000 6390.2567 12309.2432 5092.2919 262.2588 -113619.4645 1216.1427 1.0496 0.0000 35504.7398 -52843.4819 311.0704 -88348.2217 -52654.8762 310.9975 -12178.1659 53.6194 454093.7995 7.6368 6.0749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1879000 WRITING COORDINATES TO DCD FILE AT STEP 1879000 WRITING COORDINATES TO RESTART FILE AT STEP 1879000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1879000 FINISHED WRITING RESTART VELOCITIES SMD 1879100 -16.3804 -4.41725 -13.5125 0 -0 34.555 PRESSURE: 1879100 -11468.2 242.669 -191 242.669 -11328.3 46.6963 -194.552 51.3131 -13249.6 GPRESSURE: 1879100 783.755 114.316 -255.483 96.6983 902.351 157.717 -79.3701 4.91353 -1196.91 PRESSAVG: 1879100 620.139 26.7237 32.9381 26.7237 532.22 -8.2635 28.4192 -9.08312 -1217.89 GPRESSAVG: 1879100 620.744 32.1462 43.6664 8.17592 537.613 -4.79289 21.1212 -1.81698 -1216.97 ENERGY: 1879100 6458.0206 12383.4252 5044.0868 259.1265 -113609.5753 1386.0712 1.1857 0.0000 35246.0600 -52831.5992 308.8041 -88077.6592 -52649.4953 310.7220 -12015.3638 163.0655 454896.6670 -21.8439 -19.5372 SMD 1879200 -17.0772 -4.41195 -12.8741 0 0 -187.57 PRESSURE: 1879200 -11669.4 -400.284 -528.461 -400.284 -12666.7 19.2499 -536.127 24.2413 -13785.7 GPRESSURE: 1879200 672.313 -274.528 -200.65 -197.579 222.473 -151.07 -429.865 -130.367 -1548.59 PRESSAVG: 1879200 678.856 8.31675 23.6768 8.31675 584.088 71.8217 18.252 76.6575 -1236.62 GPRESSAVG: 1879200 670.73 22.9118 19.2753 11.7642 592.708 62.1636 32.7669 65.2709 -1243.45 ENERGY: 1879200 6426.9227 12245.9092 5138.3587 245.5438 -113249.9320 962.6493 1.4240 0.0000 35317.3656 -52911.7587 309.4288 -88229.1243 -52725.4427 309.9808 -12707.3037 -217.9359 455485.0910 8.7746 6.6627 LDB: ============= START OF LOAD BALANCING ============== 14224.7 LDB: ============== END OF LOAD BALANCING =============== 14224.7 SMD 1879300 -17.8035 -4.56593 -12.8812 0 0 -185.447 PRESSURE: 1879300 -11838.7 -50.082 30.391 -50.082 -12650.9 228.036 27.4554 236.313 -13691.5 GPRESSURE: 1879300 317.096 -256.476 131.876 -49.7602 25.0246 -61.6099 135.551 -41.2142 -1638.3 PRESSAVG: 1879300 825.862 -78.0072 -73.8614 -78.0072 514.006 -68.7275 -79.4049 -62.3609 -1270.04 GPRESSAVG: 1879300 828.715 -76.5373 -79.4146 -74.3824 511.395 -90.3614 -89.0064 -53.5104 -1269.47 ENERGY: 1879300 6416.0051 12353.4753 5099.5836 260.6042 -113209.9319 932.5120 1.4392 0.0000 35266.9488 -52879.3637 308.9871 -88146.3126 -52696.8526 309.7794 -12727.0523 -432.0588 455424.2506 23.2768 23.5485 LDB: ============= START OF LOAD BALANCING ============== 14227 LDB: TIME 14227 LOAD: AVG 1.50362 MAX 1.53584 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21929 LDB: TIME 14227 LOAD: AVG 1.50362 MAX 1.53584 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21929 LDB: ============== END OF LOAD BALANCING =============== 14227 SMD 1879400 -17.7141 -4.69291 -12.9866 0 0 -149.156 PRESSURE: 1879400 -11332.9 32.0687 -12.856 32.0687 -11929.1 169.42 -13.3751 170.529 -13094.1 GPRESSURE: 1879400 887.678 -180.303 163.865 -86.5287 445.934 9.29132 73.2509 142.658 -989.692 PRESSAVG: 1879400 735.423 15.4603 67.1851 15.4603 454.336 90.4674 65.7425 96.7526 -1143.84 GPRESSAVG: 1879400 734.019 10.8445 70.5735 10.1393 452.985 116.634 76.6133 87.4329 -1144.04 ENERGY: 1879400 6414.5454 12334.5487 5085.2926 264.9127 -113549.4253 1271.9390 0.9153 0.0000 35279.9125 -52897.3591 309.1007 -88177.2716 -52719.6025 309.7501 -12118.6920 114.6402 454302.6061 15.3069 14.3216 SMD 1879500 -17.2132 -4.53739 -13.4586 0 -0 14.4511 PRESSURE: 1879500 -12253.1 49.0159 385.257 49.0159 -12689.1 305.323 382.098 302.372 -12743.1 GPRESSURE: 1879500 373.142 9.11833 217.884 146.901 59.9791 206.315 88.3468 297.125 -624.521 PRESSAVG: 1879500 635.378 -47.6244 63.3994 -47.6244 565.552 81.0451 58.3037 79.1139 -1170.73 GPRESSAVG: 1879500 642.142 -41.2706 64.769 -47.5399 554.859 76.6476 45.6969 82.3954 -1169.08 ENERGY: 1879500 6508.3172 12392.8529 5040.1347 250.2812 -113363.0127 1173.9138 0.7544 0.0000 35140.5399 -52856.2187 307.8796 -87996.7586 -52681.8370 310.2268 -12561.7976 -63.8001 455216.7162 10.0681 9.3061 SMD 1879600 -16.4835 -3.90361 -13.7511 0 -0 115.724 PRESSURE: 1879600 -11867.8 -590.499 293.636 -590.499 -11596.3 369.962 288.148 370.613 -12790.1 GPRESSURE: 1879600 483.043 -208.164 165.073 -184.31 679.443 159.379 208.294 332.493 -930.685 PRESSAVG: 1879600 511.257 -146.388 54.4349 -146.388 472.851 136.345 49.5502 137.923 -967.084 GPRESSAVG: 1879600 500.758 -156.594 47.8751 -130.305 482.512 138.124 44.1126 131.301 -968.247 ENERGY: 1879600 6413.5659 12284.3930 5053.3484 275.9357 -113552.1481 1273.5589 1.4505 0.0000 35386.2801 -52863.6157 310.0326 -88249.8958 -52677.6132 310.5340 -12084.7112 77.2670 454853.1185 5.6745 5.0075 SMD 1879700 -16.7024 -4.4379 -13.3554 0 0 -22.1079 PRESSURE: 1879700 -11552.5 -92.1516 -126.055 -92.1516 -12054.2 119.036 -126.415 119.209 -12717.7 GPRESSURE: 1879700 397.817 24.8471 -340.72 -73.3501 133.45 236.825 -235.375 148 -1146.1 PRESSAVG: 1879700 650.779 -52.8474 158.601 -52.8474 518.29 163.212 155.352 162.398 -1081.11 GPRESSAVG: 1879700 652.802 -52.408 167.964 -62.3509 519.872 162.947 151.89 166.933 -1081.68 ENERGY: 1879700 6348.3990 12204.1571 5013.9469 253.4032 -113501.7436 1388.6132 1.0539 0.0000 35437.4166 -52854.7537 310.4806 -88292.1703 -52662.7178 310.0739 -12108.1163 -204.9440 455798.2517 29.3190 30.3309 SMD 1879800 -17.0031 -4.6415 -12.8402 0 0 -201.428 PRESSURE: 1879800 -11500.7 173.66 342.454 173.66 -11308.4 96.5254 338.375 93.3724 -12795.3 GPRESSURE: 1879800 648.935 -115.34 87.68 96.7731 990.131 112.683 271.769 93.4359 -840.112 PRESSAVG: 1879800 481.006 -136.764 20.4196 -136.764 479.594 -15.7971 16.4507 -17.7155 -1065.27 GPRESSAVG: 1879800 483.087 -147.302 9.61831 -139.524 477.099 -13.8604 30.1343 -16.4317 -1065.77 ENERGY: 1879800 6283.3443 12270.6472 4966.8056 241.8976 -113103.6466 1096.0654 1.2225 0.0000 35402.0007 -52841.6633 310.1703 -88243.6640 -52654.7404 309.7008 -11868.1180 266.3184 455025.5131 -34.8888 -35.1934 SMD 1879900 -16.9535 -4.51775 -13.4914 0 -0 24.4506 PRESSURE: 1879900 -12048 -119.671 82.1825 -119.671 -11434.6 194.394 68.5283 201.358 -13513.6 GPRESSURE: 1879900 361.75 -210.584 119.366 -182.787 645.799 256.882 151.33 274.32 -1381.11 PRESSAVG: 1879900 607.683 17.3969 -3.8348 17.3969 637.038 101.291 -12.4497 101.859 -1102.5 GPRESSAVG: 1879900 606.03 24.7491 12.2959 13.1611 638.317 98.8995 -26.4109 102.682 -1096.68 ENERGY: 1879900 6412.0890 12283.0397 5058.9574 235.5153 -113249.7895 1157.6130 1.9253 0.0000 35295.2829 -52805.3669 309.2353 -88100.6498 -52618.0244 309.9596 -12332.0682 -124.5191 454575.4727 47.4082 49.2211 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1880000 -16.9366 -4.5033 -14.1604 0 -0 256.505 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1880000 -11753 -395.613 269.832 -395.613 -11541.2 194.764 248.675 210.875 -13008.1 GPRESSURE: 1880000 586.811 -388.186 291.68 -207.655 700.275 129.615 182.32 396.527 -1058.27 PRESSAVG: 1880000 542.354 -72.9766 150.219 -72.9766 625.637 59.0458 132.896 71.1004 -1150.39 GPRESSAVG: 1880000 549.331 -61.9866 147.579 -73.4237 626.273 53.0875 148.155 72.6569 -1152.91 TIMING: 1880000 CPU: 14235.4, 0.0229333/step Wall: 14235.4, 0.0229333/step, 34.2662 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880000 6399.5461 12140.4884 5009.8883 242.8882 -113251.3531 1189.1954 2.0310 0.0000 35432.4849 -52834.8306 310.4374 -88267.3155 -52647.2857 310.6691 -12100.7877 76.2726 454605.6421 5.8669 7.5649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1880000 WRITING COORDINATES TO DCD FILE AT STEP 1880000 WRITING COORDINATES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART VELOCITIES SMD 1880100 -17.2783 -4.21272 -14.2401 0 -0 283.844 PRESSURE: 1880100 -12090.3 13.8765 309.161 13.8765 -11801.9 15.7262 292.74 31.7515 -13323.7 GPRESSURE: 1880100 461.751 176.766 266.805 -61.8194 523.321 68.3458 199.028 105.376 -1043.68 PRESSAVG: 1880100 570.281 20.1533 52.9604 20.1533 603.82 23.3839 35.4879 38.9502 -1130.47 GPRESSAVG: 1880100 569.561 14.3167 45.9831 19.9515 607.336 31.2482 25.1368 36.8367 -1127.69 ENERGY: 1880100 6393.8247 12278.6350 5025.1732 264.8321 -113592.5804 1318.4129 2.4651 0.0000 35520.0258 -52789.2117 311.2044 -88309.2375 -52598.8531 310.1357 -12405.2857 -19.5358 455502.1801 14.5432 16.4036 SMD 1880200 -17.7212 -3.73117 -13.7463 0 -0 111.969 PRESSURE: 1880200 -11605.6 191.848 53.4596 191.848 -11050.4 151.397 56.8726 161.618 -13021.8 GPRESSURE: 1880200 771.909 -73.8383 34.6233 136.378 1217.93 98.5615 85.3849 112.717 -947.682 PRESSAVG: 1880200 606.05 19.9192 66.4213 19.9192 540.018 17.1584 57.214 32.0435 -1153.35 GPRESSAVG: 1880200 606.458 17.203 65.6992 25.7454 537.474 18.5085 62.3023 25.0337 -1160.98 ENERGY: 1880200 6418.6453 12462.6042 5058.6120 228.9100 -113257.8622 1140.9511 3.2456 0.0000 35200.7781 -52744.1158 308.4073 -87944.8939 -52553.9686 310.6260 -11892.6106 347.3859 455750.9655 -2.4259 -5.6817 SMD 1880300 -17.0266 -4.1149 -13.5827 0 -0 54.7873 PRESSURE: 1880300 -12195.7 270.95 271.412 270.95 -12547.6 -187.696 265.63 -183.988 -13457.6 GPRESSURE: 1880300 108.032 279.495 132.531 196.092 -105.369 -15.113 113.349 -129.518 -1388.28 PRESSAVG: 1880300 518.184 73.0307 105.503 73.0307 545.793 43.7753 99.6744 55.2713 -1087.96 GPRESSAVG: 1880300 508.134 72.5308 107.806 75.8363 543.141 42.2648 98.7323 59.3322 -1080.14 ENERGY: 1880300 6347.5801 12413.6777 5080.7294 240.9940 -113271.5588 1106.0350 2.3478 0.0000 35358.4437 -52721.7510 309.7887 -88080.1948 -52535.4368 310.0829 -12733.6032 -461.8709 455824.4269 -7.9956 -9.6207 SMD 1880400 -16.5749 -4.76363 -13.4966 0 -0 24.5399 PRESSURE: 1880400 -11804.5 67.5089 54.8968 67.5089 -11610.6 93.8939 58.612 91.6004 -12846.4 GPRESSURE: 1880400 467.964 0.92539 50.4379 8.73634 589.324 29.8574 56.404 115.421 -913.604 PRESSAVG: 1880400 509.457 18.728 65.1592 18.728 528.705 -20.0564 64.9054 -18.2295 -974.094 GPRESSAVG: 1880400 522.191 17.6972 67.349 16.1755 532.615 -17.5529 62.8478 -21.6848 -987.861 ENERGY: 1880400 6390.2275 12352.5598 5010.9022 245.4697 -113258.4389 1101.7553 2.5580 0.0000 35388.0228 -52766.9436 310.0478 -88154.9664 -52581.2060 310.9956 -12087.1859 47.8946 455815.3275 21.3562 22.3150 SMD 1880500 -16.5807 -4.71276 -13.0922 0 0 -116.317 PRESSURE: 1880500 -11672.3 235.746 88.7108 235.746 -11132.2 278.098 87.196 277.559 -12878.5 GPRESSURE: 1880500 696.683 118.705 251.256 167.121 1058.44 155.202 218.137 305.37 -963.223 PRESSAVG: 1880500 474.766 51.5101 126.074 51.5101 667.14 52.8391 127.761 50.6389 -1132.7 GPRESSAVG: 1880500 477.18 51.1298 122.142 57.2726 661.859 50.0527 144.084 69.1755 -1130.53 ENERGY: 1880500 6402.4433 12347.3748 5063.8768 247.5080 -113353.1801 1287.7626 2.7237 0.0000 35267.3220 -52734.1688 308.9903 -88001.4908 -52550.5341 310.7390 -11894.3117 263.9681 456292.8944 3.0693 2.8374 SMD 1880600 -16.4245 -4.09728 -13.048 0 0 -131.993 PRESSURE: 1880600 -12211.8 133.128 -313.449 133.128 -11741.1 -344.164 -314.569 -351.987 -13077.2 GPRESSURE: 1880600 444.117 -38.5577 -146.331 205.449 702.273 -137.988 -66.158 -256.727 -988.089 PRESSAVG: 1880600 460.257 28.9379 93.2501 28.9379 548.585 93.6973 90.4247 89.2176 -1046.91 GPRESSAVG: 1880600 456.127 30.5737 94.6414 22.7888 551.971 91.159 75.5977 77.3651 -1046.55 ENERGY: 1880600 6407.7771 12373.9612 5066.5685 250.1650 -113546.9372 1529.9029 1.2965 0.0000 35250.1065 -52667.1595 308.8395 -87917.2660 -52482.5370 310.4716 -12343.3687 52.7668 457512.5128 -12.6877 -12.8187 SMD 1880700 -17.2222 -3.67024 -13.2368 0 0 -66.7579 PRESSURE: 1880700 -11996 -152.741 -143.258 -152.741 -12234 -223.893 -144.999 -230.916 -12446.1 GPRESSURE: 1880700 588.098 -147.512 -2.84562 -369.773 143.529 -128.108 -94.7836 -225.731 -643.416 PRESSAVG: 1880700 583.335 67.5229 -8.09425 67.5229 399.596 27.4281 -7.92799 21.233 -1048.07 GPRESSAVG: 1880700 583.456 58.248 -4.74111 77.3348 401.249 24.6893 -4.92724 28.0573 -1043.73 ENERGY: 1880700 6297.5384 12329.9873 5059.8580 259.0442 -113423.3416 1387.9691 1.1018 0.0000 35392.9669 -52694.8758 310.0912 -88087.8427 -52507.3182 310.0501 -12225.3750 29.4037 457691.8530 -21.7139 -19.6757 SMD 1880800 -17.5436 -4.09246 -13.659 0 -0 79.5557 PRESSURE: 1880800 -11379.3 -45.8961 256.987 -45.8961 -11583.4 -116.936 249.529 -126.421 -12956.7 GPRESSURE: 1880800 661.155 52.6569 239.984 -2.87928 702.267 -42.7377 173.099 -76.737 -1217.14 PRESSAVG: 1880800 674.755 94.6361 48.6329 94.6361 516.229 73.1777 43.2973 66.3637 -1150.03 GPRESSAVG: 1880800 672.653 112.419 43.9307 78.8452 509.905 82.7235 32.6498 66.7539 -1150.24 ENERGY: 1880800 6256.4738 12278.3679 5037.0373 236.0675 -113231.3641 1228.3205 1.1795 0.0000 35382.9821 -52810.9355 310.0037 -88193.9176 -52619.4375 310.1510 -11973.1715 48.7591 457574.7429 13.6518 10.7713 SMD 1880900 -17.3948 -4.17265 -13.9529 0 -0 181.296 PRESSURE: 1880900 -10996.7 104.865 115.588 104.865 -11386.3 8.89412 104.504 -5.72757 -13666.1 GPRESSURE: 1880900 772.915 129.545 55.4301 321.766 934.863 1.15693 -43.4587 149.937 -1295.16 PRESSAVG: 1880900 621.325 -0.0361238 -22.6331 -0.0361239 626.474 107.375 -32.8078 92.9965 -1181.57 GPRESSAVG: 1880900 617.548 -3.33691 -21.3589 13.7774 626.141 107.749 -22.7138 83.031 -1176.66 ENERGY: 1880900 6361.7107 12320.3269 5009.2033 232.5694 -113394.6111 1364.2692 2.4612 0.0000 35226.2764 -52877.7940 308.6307 -88104.0704 -52693.3266 309.9156 -12016.3815 137.5378 456440.1967 22.0749 22.3435 SMD 1881000 -17.2354 -3.88958 -14.1199 0 -0 238.958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1881000 -11374.9 -167.324 -61.3027 -167.324 -11552.4 193.209 -74.8359 191.471 -12866.2 GPRESSURE: 1881000 427.367 -32.8598 -280.041 -44.7302 354.215 169.639 -241.58 327.141 -817.367 PRESSAVG: 1881000 663.515 -98.5435 83.2503 -98.5435 518.338 81.0201 70.5134 71.9977 -1169.88 GPRESSAVG: 1881000 663.793 -99.9727 88.0963 -110.063 517.922 75.2722 67.6925 77.3438 -1171.26 TIMING: 1881000 CPU: 14258.3, 0.022945/step Wall: 14258.3, 0.022945/step, 34.2772 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1881000 6368.1593 12390.6194 4969.5093 240.5997 -113162.0569 1161.4310 2.6278 0.0000 35101.9055 -52927.2048 307.5411 -88029.1102 -52746.1163 309.5026 -11931.1380 -11.9281 456626.0868 3.9901 3.4838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1881000 WRITING COORDINATES TO DCD FILE AT STEP 1881000 WRITING COORDINATES TO RESTART FILE AT STEP 1881000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1881000 FINISHED WRITING RESTART VELOCITIES SMD 1881100 -17.3199 -3.60287 -13.8717 0 -0 152.41 PRESSURE: 1881100 -12088 -9.5761 158.647 -9.5761 -11927.9 -185.026 144.838 -182.069 -13456.6 GPRESSURE: 1881100 123.103 42.4132 -1.29562 -7.11004 261.43 78.255 -12.5891 93.4855 -1507.25 PRESSAVG: 1881100 650.9 -66.7953 129.464 -66.7953 484.074 84.7682 113.228 87 -1136.83 GPRESSAVG: 1881100 648.336 -81.1846 130.147 -62.9207 493.327 84.2017 111.412 93.2047 -1134.07 ENERGY: 1881100 6460.2814 12164.4627 4991.2153 256.8411 -113280.1834 1215.6757 2.6700 0.0000 35238.1640 -52950.8732 308.7349 -88189.0371 -52769.9466 309.7584 -12490.8458 -374.2375 456325.9366 -0.6190 2.5301 SMD 1881200 -17.3302 -3.17749 -13.8056 0 -0 129.085 PRESSURE: 1881200 -11576.7 -29.7942 -258.475 -29.7942 -11360.7 238.346 -264.943 242.154 -13225.6 GPRESSURE: 1881200 729.835 -59.7476 -97.0853 66.0587 840.224 196.858 -220.177 140.474 -1000.8 PRESSAVG: 1881200 694.361 72.7774 39.9565 72.7774 571.136 92.1757 36.6319 93.062 -1302.04 GPRESSAVG: 1881200 695.06 80.6812 32.2684 63.4989 573.682 92.7548 35.1451 92.7065 -1305.2 ENERGY: 1881200 6402.9833 12303.8125 5003.8848 238.4205 -113382.3177 1283.6137 2.1707 0.0000 35200.3276 -52947.1048 308.4034 -88147.4324 -52761.0809 309.6280 -12054.3574 189.7520 455971.0305 -12.1809 -12.1526 SMD 1881300 -16.9822 -3.13662 -13.7076 0 -0 94.7099 PRESSURE: 1881300 -11815.4 -238.256 179.294 -238.256 -11493 73.0295 167.921 66.4553 -13042.6 GPRESSURE: 1881300 622.017 27.6394 -70.8933 -35.5934 834.072 293.054 -14.5395 202.276 -641.714 PRESSAVG: 1881300 708.628 -89.6637 26.8288 -89.6637 504.195 30.6424 18.9222 26.3261 -1271.91 GPRESSAVG: 1881300 712.431 -82.2575 32.3243 -78.8294 500.363 25.0334 28.1274 23.261 -1268.32 ENERGY: 1881300 6465.0403 12300.2061 5015.7716 255.7336 -113291.9884 1292.0891 1.7325 0.0000 35061.8732 -52899.5419 307.1903 -87961.4151 -52718.5039 309.3924 -12117.0364 271.4582 455163.9013 -19.6944 -18.5102 SMD 1881400 -16.6751 -3.30666 -13.6711 0 -0 81.6691 PRESSURE: 1881400 -12289.7 -94.8587 23.3313 -94.8587 -11487.1 95.632 11.8325 89.7199 -13333.6 GPRESSURE: 1881400 296.249 -110.375 -37.306 -55.8481 942.68 282.117 -72.5637 93.7942 -1267.18 PRESSAVG: 1881400 663.291 -41.5087 -26.2163 -41.5087 571.965 96.7893 -37.662 91.0141 -1145.9 GPRESSAVG: 1881400 663.919 -50.6489 -14.9665 -42.1105 571.024 93.3117 -37.8879 89.4309 -1149.47 ENERGY: 1881400 6339.9948 12285.1294 4993.1107 261.9233 -113009.0138 1060.4400 1.4407 0.0000 35086.4500 -52980.5249 307.4057 -88066.9749 -52793.6700 308.7485 -12370.1283 -9.4159 455793.3340 29.7850 28.4897 SMD 1881500 -17.1441 -3.5638 -13.7452 0 -0 107.064 PRESSURE: 1881500 -11348.3 -164.606 286.542 -164.606 -11655.4 -268.557 276.413 -284.646 -13174.3 GPRESSURE: 1881500 941.622 -72.6058 91.6619 -263.495 765.605 -238.69 -25.193 -123.837 -1070.78 PRESSAVG: 1881500 623.861 4.00291 11.4991 4.00291 556.171 185.087 2.71814 176.455 -1214.99 GPRESSAVG: 1881500 614.156 0.457428 -1.63045 1.12945 559.303 186.403 -1.75388 171.869 -1212.15 ENERGY: 1881500 6334.7553 12240.0321 4980.3478 225.9844 -113413.5566 1327.3486 2.4193 0.0000 35274.2136 -53028.4556 309.0507 -88302.6692 -52837.4122 309.1664 -12059.3112 212.1501 454783.4340 -11.6524 -12.8965 SMD 1881600 -17.6626 -3.90937 -13.9659 0 -0 183.404 PRESSURE: 1881600 -11326.6 188.711 361.41 188.711 -11131.8 198.16 349.738 192.004 -12689.7 GPRESSURE: 1881600 730.76 295.52 217.566 143.045 930.193 178.231 240.697 162.929 -811.649 PRESSAVG: 1881600 649.673 -16.394 -13.4954 -16.394 507.572 149.603 -24.1624 138.013 -1214.15 GPRESSAVG: 1881600 651.096 -10.8803 -21.8152 -16.2683 499.493 151.437 -16.8195 134.246 -1223.94 ENERGY: 1881600 6295.0859 12204.9468 5040.8556 260.4685 -113615.8097 1364.8351 2.7402 0.0000 35425.8343 -53021.0435 310.3791 -88446.8777 -52830.9852 309.4821 -11716.0122 283.1014 454903.9829 -18.9691 -24.4495 SMD 1881700 -17.6447 -3.98967 -13.8453 0 -0 141.153 PRESSURE: 1881700 -11846.8 -115.352 -160.216 -115.352 -11499.3 297.94 -165.078 298.526 -13111.4 GPRESSURE: 1881700 309.716 66.0561 -211.985 10.1009 579.54 101.804 -267.076 106.971 -1140.19 PRESSAVG: 1881700 602.146 20.3004 -34.9368 20.3004 652.168 109.151 -45.3391 104.849 -1153.95 GPRESSAVG: 1881700 604.886 25.5783 -27.0424 23.3913 647.907 99.1756 -43.5714 114.699 -1143.28 ENERGY: 1881700 6437.7201 12186.1133 5033.0306 230.9695 -113072.8543 881.3191 1.4128 0.0000 35191.2684 -53111.0205 308.3240 -88302.2889 -52931.6997 309.0038 -12152.5105 -83.6443 455675.4808 33.4558 36.5038 SMD 1881800 -17.2084 -3.7861 -13.5328 0 -0 32.227 PRESSURE: 1881800 -11679.4 -599.831 -159.098 -599.831 -11702 243.185 -169.998 230.285 -12895.3 GPRESSURE: 1881800 336.05 -319.895 -80.272 -366.972 452.626 136.518 -195.958 77.2969 -1047 PRESSAVG: 1881800 620.525 -48.1827 12.3387 -48.1827 551.482 17.7581 4.91884 12.8222 -1102.16 GPRESSAVG: 1881800 623.137 -42.3296 7.8203 -49.2788 560.351 28.2534 1.13695 13.2391 -1101.89 ENERGY: 1881800 6454.0394 12202.6135 5034.6975 231.7427 -113242.0022 1119.7429 1.8435 0.0000 35116.2076 -53081.1151 307.6664 -88197.3227 -52895.0911 308.7501 -12092.2095 -86.1091 454488.3361 23.2837 27.2006 SMD 1881900 -16.7859 -3.58677 -13.1496 0 0 -101.218 PRESSURE: 1881900 -11553 -633.208 49.4888 -633.208 -11509.4 294.956 41.5264 281.658 -13348.1 GPRESSURE: 1881900 797.946 -192.535 21.5805 -452.479 498.613 149.569 228.193 -27.6572 -1151.45 PRESSAVG: 1881900 573.761 -143.533 -8.19426 -143.533 582.128 7.51402 -17.7578 -6.22731 -1163.97 GPRESSAVG: 1881900 579.824 -148.835 0.0360063 -136.469 588.208 11.5501 -25.07 -14.8786 -1174.42 ENERGY: 1881900 6351.7049 12192.2287 4998.9542 228.6804 -113368.4297 1020.7774 1.4859 0.0000 35450.8439 -53123.7544 310.5982 -88574.5982 -52933.7449 309.0881 -12136.8511 48.3704 454494.8788 -2.6929 -2.1302 SMD 1882000 -16.9803 -3.4408 -13.1635 0 0 -96.7444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1882000 -11678.3 -234.278 -61.4324 -234.278 -11662.9 -56.5056 -68.7718 -72.9606 -13641.3 GPRESSURE: 1882000 600.424 -66.5942 -46.7987 -350.371 557.402 -66.3673 45.5232 94.2115 -1143.99 PRESSAVG: 1882000 669.248 -158.846 19.7545 -158.846 614.106 20.601 9.86655 3.39872 -1297.48 GPRESSAVG: 1882000 665.02 -169.207 20.2291 -165.852 609.613 24.6424 9.61281 8.12417 -1281.85 TIMING: 1882000 CPU: 14281.3, 0.0229224/step Wall: 14281.3, 0.0229224/step, 34.2372 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1882000 6301.7058 12392.0924 5079.3692 252.8637 -113112.2574 1113.8188 1.1806 0.0000 34929.4280 -53041.7990 306.0299 -87971.2270 -52858.3586 308.4897 -12327.4839 4.6113 455481.2716 -4.7098 -2.4066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1882000 WRITING COORDINATES TO DCD FILE AT STEP 1882000 WRITING COORDINATES TO RESTART FILE AT STEP 1882000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1882000 FINISHED WRITING RESTART VELOCITIES SMD 1882100 -17.4464 -3.78947 -13.2547 0 0 -65.3987 PRESSURE: 1882100 -11337.3 -331.61 66.5822 -331.61 -11856.7 -82.4153 66.8152 -93.1512 -13919.9 GPRESSURE: 1882100 879.479 -156.149 35.8064 -175.383 526.436 -38.1849 -73.0953 -80.7376 -1498.43 PRESSAVG: 1882100 690.708 -158.335 -49.0075 -158.335 654.552 41.3977 -51.1903 26.3041 -1282.16 GPRESSAVG: 1882100 688.998 -153.975 -53.183 -159.684 646.426 36.1484 -37.0049 33.9079 -1285.76 ENERGY: 1882100 6375.9548 12216.0771 5045.6666 253.7631 -113143.4681 1043.3651 0.4552 0.0000 35155.3865 -53052.7997 308.0096 -88208.1862 -52870.9266 308.5431 -12371.3018 -30.8382 455769.0021 21.0340 16.5530 SMD 1882200 -17.6941 -4.07376 -13.846 0 -0 139.648 PRESSURE: 1882200 -11684.3 -69.8186 47.3022 -69.8186 -11318.7 -137.376 43.6032 -156.196 -13856.3 GPRESSURE: 1882200 655.647 -0.908014 -46.2297 75.4164 837.57 -51.1709 -57.4053 -180.911 -1581.25 PRESSAVG: 1882200 714.714 -1.90992 23.4803 -1.90992 671.196 -17.2601 26.7697 -34.5007 -1347.89 GPRESSAVG: 1882200 720.472 -7.75514 27.7143 -3.24341 678.471 -17.5975 11.8803 -46.4628 -1357.87 ENERGY: 1882200 6428.2434 12320.8343 4970.7602 244.3998 -113430.4811 1249.9390 1.2435 0.0000 35124.4919 -53090.5689 307.7390 -88215.0608 -52909.6389 309.0755 -12286.4474 -29.3444 456086.1335 12.6715 13.6921 SMD 1882300 -17.5896 -4.15751 -13.6445 0 -0 69.3025 PRESSURE: 1882300 -11922.4 -82.3492 144.943 -82.3492 -11384.7 67.6092 137.94 45.1957 -13198 GPRESSURE: 1882300 411.679 -482.54 38.448 -117.773 573.251 192.604 53.2174 61.604 -1399.44 PRESSAVG: 1882300 630.818 22.7917 28.8088 22.7917 613.343 74.8091 23.1131 53.1413 -1226.37 GPRESSAVG: 1882300 631.567 30.0333 16.3832 13.4885 603.416 76.7952 36.7654 55.471 -1223.62 ENERGY: 1882300 6400.1572 12190.9565 4939.5956 248.4811 -113302.6520 1141.6129 1.8879 0.0000 35237.6564 -53142.3044 308.7304 -88379.9608 -52954.7170 309.0907 -12168.3757 -138.1689 455620.0582 5.9316 3.7870 SMD 1882400 -17.0248 -3.91636 -13.3153 0 0 -45.3995 PRESSURE: 1882400 -10845.6 398.194 316.274 398.194 -11226.4 138.549 313.127 120.595 -13238.5 GPRESSURE: 1882400 1232.15 118.837 193.007 337.105 767.801 234.835 73.0462 86.7427 -1449.31 PRESSAVG: 1882400 768.666 18.2255 -4.21007 18.2255 567.136 55.9765 -9.50692 37.995 -1301.54 GPRESSAVG: 1882400 756.694 13.5982 4.50009 21.5046 571.062 60.9505 -16.0648 39.3279 -1295.73 ENERGY: 1882400 6320.6680 12210.7638 5038.6829 244.9251 -113243.6859 1175.1031 2.1047 0.0000 35124.4356 -53127.0026 307.7385 -88251.4382 -52945.7976 309.1952 -11770.1463 183.5471 455370.3011 11.4195 10.6743 SMD 1882500 -16.872 -3.47113 -12.7469 0 0 -243.222 PRESSURE: 1882500 -11434.6 290.674 -29.5006 290.674 -11542.2 420.795 -21.3966 403.777 -13296.7 GPRESSURE: 1882500 696.968 192.934 -15.7422 263.519 374.123 185.396 -95.5906 177.159 -1406.38 PRESSAVG: 1882500 677.195 89.5682 74.7793 89.5682 666.536 43.7904 78.6632 25.5627 -1334.82 GPRESSAVG: 1882500 676.699 102.8 72.4157 85.987 674.681 28.328 75.561 33.5177 -1341.07 ENERGY: 1882500 6371.5644 12209.7014 4967.5361 227.9380 -113311.3544 1130.1638 1.8492 0.0000 35190.3632 -53212.2382 308.3161 -88402.6014 -53026.1179 309.4405 -12091.1644 -111.7629 455123.0392 2.9699 3.4378 SMD 1882600 -17.0472 -4.01881 -13.3339 0 0 -39.6477 PRESSURE: 1882600 -11795.4 475.862 11.6583 475.862 -11809 65.2521 14.0322 49.3603 -13800.8 GPRESSURE: 1882600 537.597 144.427 247.153 286.601 374.559 -64.5104 186.011 -91.0035 -1635.28 PRESSAVG: 1882600 707.059 133.793 0.974109 133.793 609.573 2.47336 8.27553 -11.9641 -1316.81 GPRESSAVG: 1882600 714.714 125.588 5.5733 135.126 606.971 2.09386 11.0202 -28.6271 -1308.93 ENERGY: 1882600 6436.3036 12070.5209 5025.4801 239.1707 -113224.9758 1035.0734 1.6040 0.0000 35309.6025 -53107.2205 309.3608 -88416.8230 -52926.4679 309.3678 -12468.3882 -241.0417 456058.5884 -0.0599 4.2502 SMD 1882700 -17.2903 -4.51597 -13.698 0 -0 86.505 PRESSURE: 1882700 -11210.4 126.588 -79.7126 126.588 -11762.2 -70.6872 -85.0624 -77.6162 -13894 GPRESSURE: 1882700 873.633 -59.3385 -146.108 105.927 568.246 133.792 -230.401 72.1877 -1578.12 PRESSAVG: 1882700 738.305 -2.40478 -30.2891 -2.40478 512.92 90.153 -33.8933 77.7492 -1263.21 GPRESSAVG: 1882700 742.129 -5.72658 -24.9598 6.00864 512.497 101.503 -36.1265 97.5441 -1262.63 ENERGY: 1882700 6373.9969 12442.4406 4963.2483 261.3095 -113353.0248 1076.7431 0.7312 0.0000 35074.9167 -53159.6385 307.3046 -88234.5552 -52970.9334 309.0868 -12288.8665 -45.4154 455756.0913 -3.9964 -2.6669 SMD 1882800 -16.6253 -4.76706 -13.5522 0 -0 35.4905 PRESSURE: 1882800 -11169.3 117.293 -1.92646 117.293 -11795.9 205.724 -1.92406 194.833 -13883 GPRESSURE: 1882800 1139.24 43.2569 93.101 287.747 1072.86 207.536 -34.5161 170.605 -1212.5 PRESSAVG: 1882800 873.901 86.2393 24.879 86.2393 607.379 87.075 21.341 76.4383 -1436.19 GPRESSAVG: 1882800 864.276 85.0318 21.4081 79.1482 610.542 87.678 12.9905 68.6666 -1438.32 ENERGY: 1882800 6379.4376 12333.7303 5025.7269 249.1111 -113732.9532 1403.0839 0.5943 0.0000 35185.2408 -53156.0283 308.2712 -88341.2691 -52971.4364 308.5597 -12282.7485 333.1985 454356.8921 15.0309 12.1660 SMD 1882900 -16.4905 -4.30337 -13.495 0 -0 15.274 PRESSURE: 1882900 -11319.8 71.011 165.791 71.011 -11955.8 -19.7224 179.412 -24.8394 -13958.8 GPRESSURE: 1882900 658.077 197.983 226.347 253.393 437.641 -57.7339 197.926 -9.29964 -1563.68 PRESSAVG: 1882900 829.985 27.0814 74.7692 27.0814 539.615 40.5255 82.0626 32.5181 -1266.9 GPRESSAVG: 1882900 832.676 34.756 73.4335 34.477 535.477 31.5883 80.6865 26.8864 -1273.39 ENERGY: 1882900 6341.9546 12200.1509 5029.7244 262.9951 -113487.2150 1164.0577 2.0925 0.0000 35241.0070 -53245.2328 308.7598 -88486.2398 -53054.7780 309.2522 -12411.4373 -155.9880 455551.1117 34.2340 31.5866 SMD 1883000 -16.5297 -4.03305 -12.9372 0 0 -178.848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1883000 -10884.5 -358.948 -295.128 -358.948 -11909.3 51.3044 -291.458 49.5165 -13566.6 GPRESSURE: 1883000 1128.14 -88.0643 -204.576 55.9755 748.254 164.285 -526.042 11.8197 -1351.21 PRESSAVG: 1883000 859.79 -36.5138 59.6978 -36.5138 483.34 95.7164 67.8682 89.1151 -1212.07 GPRESSAVG: 1883000 852.13 -53.6691 54.1219 -25.7574 487.102 91.7118 68.739 90.766 -1205.02 TIMING: 1883000 CPU: 14304.2, 0.0229491/step Wall: 14304.2, 0.0229491/step, 34.2706 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1883000 6345.1124 12090.0808 5040.9331 257.1064 -113315.0794 1258.8412 1.6106 0.0000 35088.6046 -53232.7902 307.4245 -88321.3948 -53048.0812 307.6987 -12120.1267 175.0619 455248.5647 43.6860 44.7372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1883000 WRITING COORDINATES TO DCD FILE AT STEP 1883000 WRITING COORDINATES TO RESTART FILE AT STEP 1883000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1883000 FINISHED WRITING RESTART VELOCITIES SMD 1883100 -16.8432 -3.98324 -13.1849 0 0 -93.1398 PRESSURE: 1883100 -10836.6 -364.143 -429.372 -364.143 -11580.7 -224.354 -422.378 -219.546 -13421.7 GPRESSURE: 1883100 986.133 -201.026 -344.377 -115.688 811.673 2.30865 -302.487 -132.065 -1279.8 PRESSAVG: 1883100 670.842 -21.7623 -19.738 -21.7623 571.073 101.947 -14.1777 104.322 -1287.24 GPRESSAVG: 1883100 675.71 -16.389 -23.6357 -28.7914 565.687 112.247 -12.9517 102.965 -1292.98 ENERGY: 1883100 6267.2935 12315.8499 5006.8883 249.1621 -113582.7755 1325.2902 0.4390 0.0000 35198.2752 -53219.5773 308.3854 -88417.8525 -53034.9302 308.0113 -11946.3307 172.6699 455392.0352 -15.1077 -17.1953 SMD 1883200 -16.8273 -4.05536 -13.6095 0 -0 54.01 PRESSURE: 1883200 -11685.7 -35.3866 -53.9977 -35.3866 -12184.8 -59.7243 -49.92 -53.6237 -13639.3 GPRESSURE: 1883200 171.484 -13.7052 -150.125 -105.571 194.984 54.3931 -91.1537 -51.0126 -1451.56 PRESSAVG: 1883200 833.865 49.4947 -95.3383 49.4947 610.158 60.1181 -89.5518 65.0069 -1378.44 GPRESSAVG: 1883200 845.417 57.7078 -85.8781 38.0427 604.515 62.1024 -79.8391 64.8819 -1381.88 ENERGY: 1883200 6322.7950 12179.9158 5031.6592 247.2531 -113079.0113 940.8545 1.3776 0.0000 35143.8531 -53211.3030 307.9086 -88355.1561 -53022.7887 308.2118 -12503.2434 -361.6961 456001.5760 21.8593 22.6837 LDB: ============= START OF LOAD BALANCING ============== 14316.4 LDB: ============== END OF LOAD BALANCING =============== 14316.4 SMD 1883300 -17.0839 -4.22417 -13.7822 0 -0 113.663 PRESSURE: 1883300 -11331.6 -160.584 -156.98 -160.584 -11947 -280.323 -151.416 -275.714 -13718.8 GPRESSURE: 1883300 655.058 -35.4895 -307.629 31.1812 381.857 -95.8243 -29.3224 -246.173 -1394.59 PRESSAVG: 1883300 607.66 57.0825 67.7761 57.0825 532.156 -63.4903 72.8737 -59.2792 -1181.74 GPRESSAVG: 1883300 602.36 43.8018 56.544 61.7933 529.265 -71.4485 64.4014 -52.9631 -1174.83 ENERGY: 1883300 6318.2666 12229.5056 5043.4641 253.2662 -113201.0851 1071.7346 0.9473 0.0000 35031.7919 -53252.1089 306.9268 -88283.9008 -53066.0816 307.0790 -12332.4724 -119.2262 457069.0950 -13.9738 -14.4022 LDB: ============= START OF LOAD BALANCING ============== 14318.7 LDB: TIME 14318.7 LOAD: AVG 1.50064 MAX 1.54132 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21843 LDB: TIME 14318.7 LOAD: AVG 1.50064 MAX 1.54132 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21843 LDB: ============== END OF LOAD BALANCING =============== 14318.7 SMD 1883400 -17.3891 -4.28283 -13.5063 0 -0 17.4566 PRESSURE: 1883400 -11868 212.251 -271.272 212.251 -12230.6 -354.177 -265.826 -361.237 -13775.3 GPRESSURE: 1883400 309.089 5.61622 -244.026 -59.4358 110.49 69.4382 -115.281 -116.053 -1530.9 PRESSAVG: 1883400 705.827 104.211 -60.044 104.211 535.349 13.1654 -55.1641 12.2602 -1215.11 GPRESSAVG: 1883400 704.311 115.464 -52.0849 104.983 542.574 20.3757 -52.4958 -1.0414 -1221.92 ENERGY: 1883400 6324.5412 12134.8511 4994.0973 234.4565 -113195.5485 1079.2027 1.7214 0.0000 35155.0056 -53271.6729 308.0063 -88426.6784 -53082.3665 308.0010 -12624.6611 -370.4394 456636.5904 8.6885 8.3207 SMD 1883500 -17.0714 -4.38595 -13.2248 0 0 -80.6616 PRESSURE: 1883500 -11104 262.003 -220.66 262.003 -11529.5 186.967 -202.962 184.739 -13237.6 GPRESSURE: 1883500 798.967 84.8793 -39.4333 244.558 575.261 390.297 35.0065 262.45 -1189.69 PRESSAVG: 1883500 675.875 106.938 -50.5157 106.938 582.797 99.2822 -38.4366 96.2025 -1294.95 GPRESSAVG: 1883500 672.573 113.528 -47.8282 109.522 586.669 105.728 -32.4661 97.5656 -1290.88 ENERGY: 1883500 6373.8395 12273.5257 4989.6327 212.6404 -113477.1781 1215.1693 3.7858 0.0000 34983.1840 -53425.4008 306.5009 -88408.5848 -53244.8191 307.8940 -11957.0465 61.5118 456465.5669 -12.0930 -10.5457 SMD 1883600 -16.8754 -4.46981 -13.3842 0 0 -25.6428 PRESSURE: 1883600 -11106.4 292.296 -116.769 292.296 -11101.6 352.768 -108.003 352.113 -12825.1 GPRESSURE: 1883600 871.817 313.408 34.8339 156.47 750.593 244.807 63.9696 243.767 -865.53 PRESSAVG: 1883600 759.703 154.217 2.22316 154.217 508.725 183.405 16.632 182.69 -1328.08 GPRESSAVG: 1883600 769.83 144.038 1.34327 161.993 506.952 174.282 15.593 194.168 -1333.17 ENERGY: 1883600 6268.1723 12216.3420 5011.7639 240.2305 -113559.3616 1369.6220 2.1292 0.0000 35057.3971 -53393.7046 307.1511 -88451.1017 -53208.8497 306.8370 -11677.6954 252.2931 456018.5687 -19.8830 -18.7972 SMD 1883700 -17.1616 -4.39516 -13.8975 0 -0 152.329 PRESSURE: 1883700 -11876.2 287.055 -47.6714 287.055 -12506 -49.8639 -42.672 -55.8287 -13386.7 GPRESSURE: 1883700 467.873 126.682 185.836 85.9255 -77.2083 -155.657 136.138 79.1338 -1539.34 PRESSAVG: 1883700 748.935 101.472 36.0174 101.472 495.08 186.891 43.0345 181.132 -1217.15 GPRESSAVG: 1883700 752.369 102.146 44.1652 87.4669 496.866 182.945 33.1736 174.262 -1210.6 ENERGY: 1883700 6361.6232 12321.6598 5006.3020 273.0223 -113352.0400 1163.7254 2.0701 0.0000 35054.4957 -53169.1414 307.1257 -88223.6371 -52986.6936 307.9508 -12589.6505 -382.8903 456827.8870 8.9535 12.8794 SMD 1883800 -16.8553 -4.3008 -13.47 0 -0 3.46468 PRESSURE: 1883800 -11334.9 175.93 -128.35 175.93 -11634.1 -139.147 -120.681 -136.017 -13572.2 GPRESSURE: 1883800 861.544 144.144 66.6317 258.083 879.972 24.37 -91.8298 87.007 -1460.67 PRESSAVG: 1883800 737.204 121.264 -33.0694 121.264 550.519 111.33 -27.2025 110.883 -1282.38 GPRESSAVG: 1883800 732.01 126.445 -47.8948 123.131 553.771 116.664 -23.569 117.814 -1284.67 ENERGY: 1883800 6357.1702 12202.0489 5008.9327 243.4021 -113471.0261 1368.1364 1.9439 0.0000 35078.5548 -53210.8373 307.3365 -88289.3921 -53036.9606 307.9953 -12180.3889 93.6161 456557.2471 1.7823 0.3687 SMD 1883900 -16.7647 -4.35158 -13.3157 0 0 -50.491 PRESSURE: 1883900 -11682.5 196.374 49.3685 196.374 -11689.7 128.82 60.1137 132.482 -13529 GPRESSURE: 1883900 480.279 179.74 146.898 94.9348 474.963 79.3845 293.839 89.5904 -1463.23 PRESSAVG: 1883900 674.287 133.938 16.5733 133.938 545.306 201.368 25.8123 202.591 -1389.87 GPRESSAVG: 1883900 663.914 136.226 20.8851 135.817 541.348 194.915 21.1779 199.852 -1385.63 ENERGY: 1883900 6338.1420 12283.8000 5010.6710 250.7186 -113708.9933 1419.8022 3.0357 0.0000 35124.2990 -53278.5249 307.7373 -88402.8239 -53102.5889 308.6251 -12300.3923 -169.3292 456048.8453 -56.7575 -60.1216 SMD 1884000 -16.875 -4.44144 -13.5254 0 -0 22.0143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1884000 -11368.3 144.113 -85.6758 144.113 -11532.4 373.588 -74.8243 382.509 -13061.1 GPRESSURE: 1884000 941.352 14.317 93.6874 15.814 942.913 259.695 -102.314 202.414 -845.975 PRESSAVG: 1884000 737.542 69.0829 56.8812 69.0829 695.847 128.38 68.1998 132.626 -1499.59 GPRESSAVG: 1884000 743.377 61.1921 52.2149 71.7399 701.803 124.75 71.1567 128.959 -1504.74 TIMING: 1884000 CPU: 14327.1, 0.0229058/step Wall: 14327.1, 0.0229058/step, 34.1997 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1884000 6297.4175 12299.9928 4982.5346 264.8871 -113793.7680 1430.7948 1.3639 0.0000 35221.3487 -53295.4287 308.5876 -88516.7774 -53115.1248 308.5144 -11987.2586 346.0965 454465.4281 -22.0662 -19.8533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1884000 WRITING COORDINATES TO DCD FILE AT STEP 1884000 WRITING COORDINATES TO RESTART FILE AT STEP 1884000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1884000 FINISHED WRITING RESTART VELOCITIES SMD 1884100 -16.9043 -4.45524 -13.1311 0 0 -115.286 PRESSURE: 1884100 -11805.3 113.402 -106.187 113.402 -11947.6 218.412 -98.0995 221.587 -13354.8 GPRESSURE: 1884100 537.207 82.4311 -17.9434 209.205 423.465 105.481 117.88 115.426 -1088.06 PRESSAVG: 1884100 713.099 -0.631099 45.8402 -0.631099 650.577 146.553 53.6607 154.51 -1301.73 GPRESSAVG: 1884100 714.469 3.92634 61.3311 2.28144 649.113 150.132 48.0404 152.755 -1297.92 ENERGY: 1884100 6411.1854 12115.4145 5070.2172 246.0325 -113500.2784 1308.6524 1.0091 0.0000 35097.7255 -53250.0418 307.5044 -88347.7673 -53066.0338 308.2475 -12369.2491 -42.4618 456230.6969 20.6476 21.8879 SMD 1884200 -16.6762 -4.58141 -12.9113 0 0 -192.006 PRESSURE: 1884200 -11447 404.376 -92.1922 404.376 -11968.3 635.769 -83.5228 636.506 -13664.4 GPRESSURE: 1884200 669.894 272.695 94.2971 203.841 643.174 502.092 4.43188 570.507 -1080.3 PRESSAVG: 1884200 653.054 98.8257 97.8279 98.8257 563.557 154.735 106.106 157.589 -1226.38 GPRESSAVG: 1884200 648.663 102.797 85.4121 90.8764 555.648 158.609 111.427 162.211 -1224.14 ENERGY: 1884200 6327.4958 12187.1170 5030.3113 233.8220 -113530.5211 1350.7004 1.3686 0.0000 35198.9519 -53200.7542 308.3913 -88399.7061 -53016.8152 308.6848 -12359.9131 77.5909 456597.9962 -3.2573 -6.6088 SMD 1884300 -16.685 -4.59388 -13.1978 0 0 -92.8166 PRESSURE: 1884300 -10872 293.773 53.7381 293.773 -11586.4 248.471 62.7694 242.158 -14022.8 GPRESSURE: 1884300 1047.26 -14.7557 98.766 33.8714 634.742 277.53 -43.0787 163.531 -1565.96 PRESSAVG: 1884300 767.622 162.722 37.9104 162.722 684.28 86.8718 46.6864 83.7605 -1435.58 GPRESSAVG: 1884300 768.78 158.137 31.6044 159.279 682.44 90.8633 45.9308 80.084 -1437.97 ENERGY: 1884300 6261.8786 12329.8337 4970.4849 241.1080 -113553.3971 1243.5584 1.3735 0.0000 35283.0333 -53222.1266 309.1280 -88505.1599 -53031.9778 308.9024 -12160.4024 38.6806 455552.8723 5.4419 4.4178 SMD 1884400 -16.7214 -4.47201 -13.0356 0 0 -149.511 PRESSURE: 1884400 -11844.8 -24.0465 174.427 -24.0465 -11915.5 95.9204 178.869 85.1644 -14186.9 GPRESSURE: 1884400 359.4 -39.5354 -31.0447 -43.2736 373.304 102.184 107.036 52.5375 -2016.88 PRESSAVG: 1884400 805.469 49.8802 -23.0505 49.8802 702.519 78.951 -19.21 68.7038 -1576.63 GPRESSAVG: 1884400 802.5 42.0172 -15.7792 57.0233 709.936 73.8823 -18.295 62.5273 -1576.47 ENERGY: 1884400 6430.4094 12160.9320 5012.5109 238.9869 -113674.3421 1300.5245 1.4290 0.0000 35263.8723 -53265.6772 308.9601 -88529.5494 -53081.3419 308.3763 -12649.0608 -428.0572 456319.1963 -22.8807 -21.3460 SMD 1884500 -16.7955 -4.29415 -12.7833 0 0 -237.529 PRESSURE: 1884500 -11023.1 200.369 179.233 200.369 -11207.9 51.03 193.22 38.7543 -13008.9 GPRESSURE: 1884500 1110.1 115.711 93.907 61.6823 833.213 62.1378 179.258 136.075 -1052.01 PRESSAVG: 1884500 603.739 0.245758 70.5715 0.245758 651.281 53.3067 80.0944 41.9776 -1238.01 GPRESSAVG: 1884500 613.531 6.34804 70.0976 0.619578 654.31 61.2156 84.5684 53.7078 -1248.34 ENERGY: 1884500 6362.3050 12180.4645 4980.2536 284.8236 -113265.0375 1161.3571 2.7249 0.0000 35074.1751 -53218.9337 307.2981 -88293.1088 -53031.2418 308.7062 -11746.6238 297.1020 455786.8104 5.6714 6.4997 SMD 1884600 -16.8255 -3.87673 -12.9989 0 0 -162.969 PRESSURE: 1884600 -12087 -41.8102 -162.967 -41.8102 -11513.5 396.978 -149.897 386.909 -12975 GPRESSURE: 1884600 211.164 -214.421 -72.1949 71.1549 646.403 218.773 -59.8246 87.5562 -1092.91 PRESSAVG: 1884600 688.228 -1.98876 59.7684 -1.98876 622.236 49.4345 75.3811 39.0947 -1392.81 GPRESSAVG: 1884600 677.981 2.14152 55.631 8.92074 617.308 36.9891 74.8854 34.1397 -1378.19 ENERGY: 1884600 6290.5160 12165.1336 5010.9803 248.0086 -113640.5191 1355.9271 2.3593 0.0000 35306.6147 -53260.9794 309.3346 -88567.5941 -53076.5369 308.2760 -12191.8674 -78.4488 455815.7293 -27.4477 -27.6325 SMD 1884700 -16.9201 -4.49999 -13.5967 0 -0 44.3512 PRESSURE: 1884700 -11394.8 -219.905 -51.2037 -219.905 -11698.2 238.797 -44.56 228.368 -13510.3 GPRESSURE: 1884700 1026.32 -196.018 91.1511 -84.7222 352.636 207.295 -159.711 74.1564 -1530.28 PRESSAVG: 1884700 811.708 -0.180619 -57.0612 -0.180619 539.868 14.3866 -47.6036 5.84879 -1396.7 GPRESSAVG: 1884700 829.133 0.551004 -50.3055 -9.96088 533.772 19.9526 -52.0294 -1.55514 -1397.83 ENERGY: 1884700 6425.8553 12161.2971 4992.6783 258.5162 -113640.4856 1308.5779 1.3375 0.0000 35173.3215 -53318.9018 308.1668 -88492.2233 -53131.3603 308.5666 -12201.0745 -50.4411 455547.2160 -15.0419 -11.6422 SMD 1884800 -17.4819 -4.75648 -13.9427 0 -0 164.205 PRESSURE: 1884800 -11108.8 -268.278 -77.544 -268.278 -11701.9 260.407 -73.2257 244.728 -13610.7 GPRESSURE: 1884800 1053.36 -265.844 -188.538 -205.105 732.846 427.319 -69.1197 359.066 -1492.19 PRESSAVG: 1884800 898.004 -36.8279 30.332 -36.8279 541.912 130.375 34.1386 118.138 -1326.92 GPRESSAVG: 1884800 880.988 -41.4784 19.3439 -41.0927 551.472 139.096 33.2521 122.051 -1327.24 ENERGY: 1884800 6347.9415 12241.0840 4982.2704 247.8249 -113280.4138 1023.4539 2.1056 0.0000 35060.9273 -53374.8062 307.1820 -88435.7335 -53195.1408 307.3805 -12140.4727 98.0050 455395.6759 37.6660 35.0750 SMD 1884900 -17.8097 -4.57232 -13.5011 0 -0 10.4627 PRESSURE: 1884900 -11720 0.849453 155.556 0.849453 -11959.8 -324.744 171.253 -350.871 -14046 GPRESSURE: 1884900 717.111 -29.5444 220.108 -15.4216 480.868 -41.6441 65.2675 -14.3601 -1728.45 PRESSAVG: 1884900 716.6 -88.1502 5.37704 -88.1502 521.361 1.54288 11.5352 -18.8521 -1263.33 GPRESSAVG: 1884900 726.681 -80.897 17.4469 -89.1062 521.084 -6.49434 19.9263 -19.483 -1266.05 ENERGY: 1884900 6436.3797 12280.9132 4969.3525 238.5488 -113440.0516 1172.6503 2.0026 0.0000 34896.9356 -53443.2689 305.7452 -88340.2045 -53262.5870 306.8676 -12575.2411 -176.8233 454586.6974 -8.4577 -6.0958 SMD 1885000 -17.2941 -4.42037 -13.4573 0 0 -5.09803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1885000 -11359.3 -110.513 204.581 -110.513 -11388 -45.4979 204.876 -58.7857 -13911.6 GPRESSURE: 1885000 1032.1 -112.373 111.255 -24.6958 628.872 161.438 -7.16885 92.2322 -1407.44 PRESSAVG: 1885000 830.045 -96.3603 -73.7733 -96.3603 654.136 10.4938 -66.6434 -5.77749 -1509.69 GPRESSAVG: 1885000 830.068 -95.7441 -83.3908 -91.8467 649.211 0.651112 -64.9128 3.56956 -1513.19 TIMING: 1885000 CPU: 14350, 0.0228417/step Wall: 14350, 0.0228417/step, 34.0976 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1885000 6352.1359 12242.9227 5014.5593 254.6414 -113639.9100 1249.1291 1.6194 0.0000 34994.2674 -53530.6348 306.5980 -88524.9022 -53345.7430 306.8735 -12219.5928 84.5096 455288.5792 -8.5041 -11.3020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1885000 WRITING COORDINATES TO DCD FILE AT STEP 1885000 WRITING COORDINATES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART VELOCITIES SMD 1885100 -16.7083 -4.37828 -13.6775 0 -0 71.0561 PRESSURE: 1885100 -11460.3 40.8073 -184.918 40.8073 -11755.1 23.8153 -179.129 8.82464 -13991.6 GPRESSURE: 1885100 642.039 7.84953 -55.8468 -4.8217 326.055 -86.158 -41.923 -149.454 -1787.72 PRESSAVG: 1885100 884.283 15.6631 -15.7562 15.6631 581.223 77.2753 -15.1191 63.2613 -1399.61 GPRESSAVG: 1885100 880.569 12.2897 -21.0347 21.6194 583.992 85.8594 -24.2472 53.3508 -1395.71 ENERGY: 1885100 6425.6228 12211.7272 4987.2868 241.8058 -113376.7375 934.7309 1.6359 0.0000 35102.5916 -53471.3366 307.5471 -88573.9282 -53288.3657 307.0439 -12402.3377 -273.2070 456414.9745 21.9658 22.9500 SMD 1885200 -16.8251 -4.43818 -13.1526 0 0 -111.646 PRESSURE: 1885200 -11471.7 14.165 -137.754 14.165 -11919.4 139.516 -132.593 116.451 -13835.2 GPRESSURE: 1885200 862.763 -51.2996 49.928 132.162 531.756 84.4547 32.3613 -55.9863 -1627 PRESSAVG: 1885200 755.234 -3.37564 71.5645 -3.37564 565.856 -17.8124 78.4507 -33.1833 -1338.96 GPRESSAVG: 1885200 760.245 -7.00531 83.6667 -4.37565 572.207 -23.2758 72.3482 -37.7266 -1350.59 ENERGY: 1885200 6400.3146 12207.8252 4949.7422 250.1040 -113755.8290 1350.9821 2.8979 0.0000 35053.3308 -53540.6323 307.1155 -88593.9631 -53356.6609 307.6133 -12408.7747 -77.4940 456368.8448 -5.9579 -6.0450 SMD 1885300 -16.7944 -4.19481 -13.0133 0 0 -160.376 PRESSURE: 1885300 -11289.2 -235.992 -179.496 -235.992 -11833.6 -166.375 -168.599 -197.338 -13538 GPRESSURE: 1885300 867.032 -57.7296 -9.39557 62.4978 488.856 -153.339 -222.83 -146.636 -1355.28 PRESSAVG: 1885300 823.787 -80.453 -67.815 -80.453 469.394 -38.3144 -58.0659 -65.6499 -1330.13 GPRESSAVG: 1885300 815.522 -74.8002 -66.216 -79.2708 471.166 -23.6953 -58.3321 -68.0277 -1330.43 ENERGY: 1885300 6343.5922 12247.4720 4989.6682 245.6739 -113663.5760 1175.8774 3.2025 0.0000 35059.3238 -53598.7660 307.1680 -88658.0898 -53416.4878 307.1038 -12220.2303 0.2012 455353.8966 -12.3177 -14.5819 SMD 1885400 -16.8978 -4.18003 -13.3431 0 0 -46.1738 PRESSURE: 1885400 -11052.4 -357.084 -124.284 -357.084 -11159.7 144.051 -119.589 117.301 -13627.8 GPRESSURE: 1885400 1199.65 -77.4584 -217.024 69.1663 943.023 80.6807 -243.613 287.291 -998.136 PRESSAVG: 1885400 778.855 0.37242 -87.5667 0.37242 658.668 -130.543 -78.7195 -161.158 -1481.49 GPRESSAVG: 1885400 783.923 7.42136 -87.8605 -6.9625 653.425 -146.048 -66.5605 -147.375 -1472.35 ENERGY: 1885400 6424.9769 12176.9756 4944.3943 245.4631 -113919.3516 1397.8713 2.2920 0.0000 35174.2090 -53553.1695 308.1745 -88727.3785 -53369.4041 307.5063 -11946.6229 381.5111 453481.0265 -14.6547 -11.6659 SMD 1885500 -17.2829 -4.31844 -13.5197 0 -0 14.8194 PRESSURE: 1885500 -11512.1 -165.534 79.1418 -165.534 -12011.9 -47.6533 71.0271 -69.4069 -14292.5 GPRESSURE: 1885500 743.144 59.7372 -70.2302 -81.5521 228.914 61.1931 64.3831 96.3434 -1700.88 PRESSAVG: 1885500 790.926 -30.3409 -24.836 -30.3409 515.224 49.1928 -27.8766 26.5824 -1238.24 GPRESSAVG: 1885500 793.936 -33.3177 -26.5252 -26.5807 515.667 56.6603 -30.8065 23.9309 -1238.45 ENERGY: 1885500 6464.0213 12238.6392 5039.9723 246.0177 -113536.8500 917.0265 2.0098 0.0000 35009.5064 -53619.6568 306.7315 -88629.1632 -53442.3355 307.2322 -12605.4957 -242.9414 454312.2463 22.6369 23.7175 SMD 1885600 -17.4316 -4.26179 -13.5083 0 -0 10.519 PRESSURE: 1885600 -11681.1 -378.947 -79.3524 -378.947 -12046.4 -119.349 -81.8044 -134.27 -13946.1 GPRESSURE: 1885600 523.094 -163.114 49.7585 -174.375 570.432 -9.14703 -5.2002 54.3769 -1524.63 PRESSAVG: 1885600 676.203 114.436 50.7271 114.436 669.3 11.3488 47.9577 -5.88411 -1286.28 GPRESSAVG: 1885600 671.761 112.649 43.8462 106.654 665.059 5.05961 45.4475 0.952166 -1290.53 ENERGY: 1885600 6392.6253 12253.4537 4950.3786 234.9113 -113548.1358 1095.6381 1.6434 0.0000 34922.6608 -53696.8246 305.9706 -88619.4854 -53517.9310 307.1075 -12557.8880 -143.7019 455450.2905 19.7429 15.4296 SMD 1885700 -17.3856 -4.28062 -13.5039 0 -0 8.64325 PRESSURE: 1885700 -11982.8 403.343 132.946 403.343 -11877.1 -320.886 138.809 -337.485 -13217.1 GPRESSURE: 1885700 596.917 48.2261 91.2769 106.308 589.518 -102.877 65.7299 -216.572 -971.811 PRESSAVG: 1885700 605.06 96.3894 40.7074 96.3894 618.973 -83.9838 43.6182 -98.4991 -1273.03 GPRESSAVG: 1885700 608.391 82.8595 56.2303 101.728 624.249 -78.2491 44.0595 -105.773 -1272.84 ENERGY: 1885700 6302.6082 12168.4152 4962.5762 242.6366 -113798.4926 1306.3606 1.2946 0.0000 35052.6636 -53761.9376 307.1096 -88814.6012 -53575.2743 306.9991 -12358.9898 71.5415 455537.8400 -16.3307 -13.4000 SMD 1885800 -17.0623 -4.75305 -13.4175 0 0 -21.7277 PRESSURE: 1885800 -11958.9 117.292 -287.213 117.292 -11457.4 -585.268 -280.519 -603.354 -13484.2 GPRESSURE: 1885800 248.373 46.6205 -117.68 82.5219 581.929 -332.289 -33.0349 -221.405 -1329.85 PRESSAVG: 1885800 557.506 0.981032 8.41699 0.981032 675.704 -61.3103 11.728 -81.8771 -1184.81 GPRESSAVG: 1885800 556.269 1.45373 2.44438 3.87958 669.301 -55.2151 16.4593 -80.9592 -1179.8 ENERGY: 1885800 6361.3660 12125.0611 4978.3641 253.2439 -113450.0836 960.1625 0.9473 0.0000 35063.9412 -53706.9975 307.2084 -88770.9387 -53520.5974 306.6635 -12300.1565 -166.5168 456035.7780 16.1330 15.2564 SMD 1885900 -16.756 -4.65324 -13.2279 0 0 -87.9282 PRESSURE: 1885900 -11698.9 -14.126 -21.7568 -14.126 -11315.5 -485.872 -10.8083 -514.431 -13632.8 GPRESSURE: 1885900 496.364 91.9186 -76.2858 70.9484 722.494 -171.255 -100.588 -11.5178 -1312.44 PRESSAVG: 1885900 476.933 78.2462 -26.6805 78.2462 659.254 -88.7128 -15.7825 -110.134 -1121.29 GPRESSAVG: 1885900 478.563 84.8765 -23.2663 78.7203 654.258 -88.7844 -15.8218 -106.232 -1124.13 ENERGY: 1885900 6377.9213 12191.0973 4993.7298 255.3663 -113760.2896 1106.5465 2.1980 0.0000 34936.0289 -53897.4016 306.0878 -88833.4304 -53707.5742 305.9865 -12215.7608 -31.1926 455198.0839 4.9645 2.8960 SMD 1886000 -16.3744 -4.28084 -12.8569 0 0 -217.14 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1886000 -11915.3 -272.225 -240.132 -272.225 -11801.9 -609.922 -229.768 -633.439 -13838.1 GPRESSURE: 1886000 409.023 -128.612 -117.098 -110.198 566.436 -293.734 -162.754 -279.307 -1440.37 PRESSAVG: 1886000 610.311 45.0037 -128.414 45.0037 648.277 -142.555 -117.122 -167.246 -1216.1 GPRESSAVG: 1886000 605.565 50.2024 -133.71 39.2438 658.593 -146.818 -122.24 -171.972 -1216.58 TIMING: 1886000 CPU: 14372.9, 0.0229768/step Wall: 14372.9, 0.0229768/step, 34.2929 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1886000 6390.8447 12219.4491 5007.5753 254.2179 -113886.5882 1164.2076 1.0951 0.0000 34965.7480 -53883.4504 306.3481 -88849.1984 -53703.8306 306.8292 -12518.4298 -154.9694 455203.2662 14.1623 15.8583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1886000 WRITING COORDINATES TO DCD FILE AT STEP 1886000 WRITING COORDINATES TO RESTART FILE AT STEP 1886000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1886000 FINISHED WRITING RESTART VELOCITIES SMD 1886100 -16.1867 -4.22865 -12.8149 0 0 -232.106 PRESSURE: 1886100 -11979.3 -235.667 -144.141 -235.667 -11826 -388.773 -133.935 -409.949 -13199.6 GPRESSURE: 1886100 323.932 -97.5661 48.2016 -67.5143 404.154 -341.084 42.8264 -187.851 -866.413 PRESSAVG: 1886100 618.18 0.682425 -26.1065 0.682425 635.638 -46.7748 -15.7625 -68.0504 -1203.24 GPRESSAVG: 1886100 612.929 -6.67209 -24.6306 10.0722 637.789 -52.7107 -16.3254 -70.6654 -1209.25 ENERGY: 1886100 6385.7953 12156.5188 5025.9677 228.4778 -113921.3820 1269.2650 1.3669 0.0000 34962.5380 -53891.4525 306.3200 -88853.9905 -53707.9051 306.9162 -12334.9543 -46.1091 454508.0119 16.8604 13.8226 SMD 1886200 -16.6828 -4.54201 -13.1805 0 0 -105.441 PRESSURE: 1886200 -11890.2 -8.42058 142.743 -8.42058 -11471.2 -282.296 150.051 -301.899 -13456.9 GPRESSURE: 1886200 462.436 135.818 302.368 141.139 650.735 -85.576 451.733 -78.4782 -1130.44 PRESSAVG: 1886200 634.906 53.9378 21.5246 53.9378 610.242 14.9525 30.1578 -5.35709 -1198.46 GPRESSAVG: 1886200 640.936 52.4921 21.4196 49.7632 608.997 12.9294 35.1562 4.11334 -1194.54 ENERGY: 1886200 6385.5650 12207.1221 5008.5938 237.0882 -113423.8710 998.8857 1.9912 0.0000 34637.2546 -53947.3704 303.4701 -88584.6251 -53768.3163 305.4856 -12272.7497 -5.7558 454735.7526 15.5642 18.4648 SMD 1886300 -16.8496 -4.78452 -13.1483 0 0 -116.977 PRESSURE: 1886300 -11588.5 110.929 -278.525 110.929 -11028.7 87.2844 -269.469 68.867 -13281.5 GPRESSURE: 1886300 726.738 104.204 -205.47 20.2953 1393.06 127.508 -118.951 -125.739 -1005.7 PRESSAVG: 1886300 579.517 106.21 28.0096 106.21 577.344 -8.15154 34.7568 -23.7199 -1182.65 GPRESSAVG: 1886300 592.163 112.428 25.1705 105.601 580.288 -1.04402 37.2166 -37.4425 -1188.03 ENERGY: 1886300 6388.9829 12220.7615 4985.4409 259.3156 -113937.0487 1264.5723 3.1383 0.0000 34944.3758 -53870.4615 306.1609 -88814.8373 -53687.4157 307.0631 -11966.2424 371.3648 454230.6687 -8.5978 -5.1945 SMD 1886400 -16.8561 -4.14569 -12.7769 0 0 -246.353 PRESSURE: 1886400 -11420.3 142.687 -84.5698 142.687 -12145.8 111.608 -71.8007 92.2765 -13244.6 GPRESSURE: 1886400 1001.98 10.5858 180.245 -80.5852 783.014 -126.346 207.5 130.219 -1121.22 PRESSAVG: 1886400 540.18 105.94 96.5714 105.94 770.086 -5.33185 110.085 -25.0635 -1236.85 GPRESSAVG: 1886400 530.306 98.7649 92.5731 105.579 769.49 -15.5645 103.928 1.2042 -1230.13 ENERGY: 1886400 6358.4506 12110.3083 4947.5501 251.6377 -113636.1805 1107.9832 2.6143 0.0000 35061.4499 -53796.1862 307.1866 -88857.6361 -53606.7155 306.1824 -12270.2240 221.2579 455166.3345 24.4708 23.2227 SMD 1886500 -17.2054 -3.50135 -12.6774 0 0 -281.259 PRESSURE: 1886500 -12026 2.87204 -195.469 2.87204 -12352.9 -129.172 -183.614 -138.555 -13713.9 GPRESSURE: 1886500 395.102 65.7944 35.6172 50.3282 261.505 -187.189 73.1646 -60.6378 -1715.11 PRESSAVG: 1886500 565.481 9.49323 32.6848 9.49323 506.883 -61.66 43.0428 -75.565 -1089.53 GPRESSAVG: 1886500 561.539 11.187 39.4076 19.2138 494.951 -58.9183 46.5167 -90.1587 -1085.61 ENERGY: 1886500 6384.8423 12102.9117 4983.1637 226.9833 -113744.5217 1215.9591 1.5380 0.0000 34999.2532 -53829.8703 306.6417 -88829.1235 -53641.2097 306.4234 -12697.6054 -352.8355 456919.3468 -5.7207 -9.7057 SMD 1886600 -17.1992 -3.92309 -13.0587 0 0 -149.146 PRESSURE: 1886600 -11061.9 -282.07 -52.2172 -282.07 -11904 -57.1688 -43.5668 -77.8747 -13505 GPRESSURE: 1886600 914.786 -168.602 85.3805 -43.4366 486.837 -54.5214 17.5275 50.1859 -1630.54 PRESSAVG: 1886600 694.902 -6.23992 33.4206 -6.23992 566.991 78.3745 51.3232 59.2876 -1256.17 GPRESSAVG: 1886600 697.566 -3.19455 25.7721 -6.9735 567.008 83.0017 53.2136 56.0291 -1262.52 ENERGY: 1886600 6357.8208 12207.8091 4997.7043 223.4119 -113945.0680 1359.4803 2.5361 0.0000 35038.0057 -53758.2998 306.9812 -88796.3055 -53572.6008 306.8011 -12156.9924 -76.3071 455030.9346 1.9077 0.6844 SMD 1886700 -17.2911 -3.89144 -13.6925 0 -0 70.6782 PRESSURE: 1886700 -11786.5 132.374 -32.2123 132.374 -11979.3 42.8082 -23.1235 24.1566 -13807.3 GPRESSURE: 1886700 309.825 148.719 119.169 163.671 353.673 296.073 -5.00125 266.973 -1784.32 PRESSAVG: 1886700 661.485 35.9906 98.3169 35.9906 536.566 9.05925 106.555 -9.46676 -1176.8 GPRESSAVG: 1886700 663.745 37.0213 102.763 28.8597 539.609 15.0685 102.745 -12.2977 -1178.43 ENERGY: 1886700 6384.1666 12243.6227 4981.5480 231.3783 -113879.6326 1282.9942 3.4862 0.0000 34974.3147 -53778.1220 306.4232 -88752.4366 -53590.5836 307.4231 -12524.3609 -373.6075 455977.4064 7.0824 8.3070 SMD 1886800 -17.4395 -4.0423 -13.5745 0 -0 29.3645 PRESSURE: 1886800 -11072.6 349.971 295.232 349.971 -11970.7 -244.116 295.902 -259.95 -13377.8 GPRESSURE: 1886800 951.466 281.117 33.2607 145.226 142.903 -99.4176 223.551 -214.067 -1114.95 PRESSAVG: 1886800 728.695 144.367 60.3903 144.367 531.821 -93.4492 65.277 -109.591 -1267.6 GPRESSAVG: 1886800 723.414 154.691 53.9666 130.813 539.011 -102.038 62.6392 -101.201 -1265.11 ENERGY: 1886800 6435.5317 12241.0539 4948.1249 233.0217 -113698.5447 1177.5695 2.5342 0.0000 34817.3286 -53843.3802 305.0478 -88660.7089 -53659.2446 306.3742 -12140.3798 -6.8598 455338.3556 -2.3614 -0.8960 SMD 1886900 -17.4771 -4.16742 -13.5946 0 -0 35.9812 PRESSURE: 1886900 -11349.2 199.836 54.9292 199.836 -11432.6 -103.285 65.1818 -118.242 -13004.3 GPRESSURE: 1886900 972.503 87.2739 26.9924 61.9374 697.005 -75.206 -120.975 -363.112 -921.981 PRESSAVG: 1886900 692.979 78.0076 -10.1168 78.0076 509.93 -57.3275 -5.82076 -71.524 -1195.91 GPRESSAVG: 1886900 695.556 61.7039 -14.1803 95.3159 505.922 -60.961 -6.10622 -84.9962 -1192.12 ENERGY: 1886900 6295.0523 12235.3652 4982.5462 250.9570 -113891.1798 1320.0831 2.4352 0.0000 35061.3573 -53743.3836 307.1858 -88804.7409 -53552.0843 306.5109 -11928.6947 249.1756 453733.7503 2.3311 3.1200 SMD 1887000 -17.3677 -4.59983 -13.0303 0 0 -160.405 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1887000 -12282.4 -81.6426 359.764 -81.6426 -12222.2 86.0945 370.157 79.5736 -13677.8 GPRESSURE: 1887000 42.4414 46.2547 332.499 -11.5169 51.8482 215.605 144.12 249.989 -1543.64 PRESSAVG: 1887000 730.756 16.294 -3.2793 16.294 454.85 -99.8586 7.4754 -114.486 -1282.38 GPRESSAVG: 1887000 735.109 17.4584 4.28944 2.56383 456.782 -101.87 4.96624 -100.842 -1280.24 TIMING: 1887000 CPU: 14395.9, 0.0229884/step Wall: 14395.9, 0.0229884/step, 34.3038 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1887000 6350.9853 12335.4714 5015.3832 254.1203 -113371.0428 707.9552 2.9541 0.0000 34929.7118 -53774.4615 306.0324 -88704.1733 -53582.2188 306.9417 -12727.4470 -483.1178 455272.8631 -32.2580 -29.4497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1887000 WRITING COORDINATES TO DCD FILE AT STEP 1887000 WRITING COORDINATES TO RESTART FILE AT STEP 1887000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1887000 FINISHED WRITING RESTART VELOCITIES SMD 1887100 -16.9907 -4.7412 -12.8316 0 0 -229.752 PRESSURE: 1887100 -11726.1 336.563 392.518 336.563 -11538.2 -178.619 404.105 -179.825 -13360.9 GPRESSURE: 1887100 884.841 212.178 231.686 117.675 798.441 0.400087 239.692 143.538 -952.186 PRESSAVG: 1887100 766.866 8.96697 101.67 8.96697 502.297 21.6043 113.636 19.9373 -1272.95 GPRESSAVG: 1887100 768.48 11.3879 106.468 14.0419 499.764 33.9653 113.049 18.2836 -1270.72 ENERGY: 1887100 6421.2570 12253.8924 5026.6183 235.5365 -113792.8897 1071.4785 3.0772 0.0000 34939.3394 -53841.6903 306.1168 -88781.0297 -53653.7211 306.0939 -12208.4302 243.6987 454501.4501 -1.2634 -0.8257 SMD 1887200 -16.4783 -4.76323 -12.3639 0 0 -392.59 PRESSURE: 1887200 -11088.3 14.436 285.646 14.436 -11590.9 -244.011 299.706 -242.317 -13398.3 GPRESSURE: 1887200 1256.45 -12.7462 87.0044 -18.3833 750.975 56.0827 121.413 -65.3445 -1095.25 PRESSAVG: 1887200 777.073 37.7723 38.2472 37.7723 405.756 -23.3935 50.854 -21.8273 -1207.83 GPRESSAVG: 1887200 769.122 37.1369 35.4697 44.6102 407.123 -17.8847 52.7136 -28.1456 -1212.53 ENERGY: 1887200 6471.9655 12156.9291 4964.8893 241.1639 -113867.1486 1302.0166 3.4738 0.0000 34950.5186 -53776.1918 306.2147 -88726.7104 -53593.3519 306.6320 -12025.8417 304.0588 453773.5068 -8.3329 -12.0938 LDB: ============= START OF LOAD BALANCING ============== 14408.1 LDB: ============== END OF LOAD BALANCING =============== 14408.1 SMD 1887300 -16.3805 -4.79639 -12.4989 0 0 -346.056 PRESSURE: 1887300 -11780.3 168.427 138.338 168.427 -11458.8 -233.113 147.675 -238.59 -13710.4 GPRESSURE: 1887300 681.818 106.579 83.3432 96.8408 857.263 3.77696 222.993 -239.59 -1560.44 PRESSAVG: 1887300 662.965 34.3647 124.56 34.3647 644.635 20.5503 135.664 16.4576 -1335.58 GPRESSAVG: 1887300 662.975 32.3303 125.637 23.7455 654.6 11.5973 147.496 12.3465 -1336.45 ENERGY: 1887300 6316.6208 12172.7146 4998.2283 265.8823 -113723.3568 1099.6933 3.6293 0.0000 35050.5972 -53815.9910 307.0915 -88866.5882 -53633.6215 307.5238 -12316.4935 -7.1211 453841.4456 -9.3263 -6.2912 LDB: ============= START OF LOAD BALANCING ============== 14410.4 LDB: TIME 14410.4 LOAD: AVG 1.50224 MAX 1.55085 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21995 LDB: TIME 14410.4 LOAD: AVG 1.50224 MAX 1.55085 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21995 LDB: ============== END OF LOAD BALANCING =============== 14410.4 SMD 1887400 -16.4706 -4.32134 -12.6674 0 0 -287.85 PRESSURE: 1887400 -11581.6 -17.7452 -1.94933 -17.7452 -12293.9 -301.504 1.43241 -310.179 -13940.3 GPRESSURE: 1887400 842.138 252.992 -25.7925 -6.57785 148.023 -291.748 32.3856 -155.464 -1640.57 PRESSAVG: 1887400 724.251 14.0673 160.397 14.0673 541.731 -100.847 166.241 -109.761 -1332.92 GPRESSAVG: 1887400 725.498 17.3953 150.661 18.7516 531.47 -108.532 165.418 -101.676 -1332.2 ENERGY: 1887400 6329.7777 12271.4624 4951.1593 244.0960 -113763.2496 1113.9793 3.6481 0.0000 35085.7238 -53763.4029 307.3993 -88849.1267 -53571.0816 306.8586 -12605.2610 -216.8015 453421.6311 -22.3128 -25.0756 SMD 1887500 -16.3763 -4.35262 -12.6973 0 0 -277.818 PRESSURE: 1887500 -11978.6 -261.848 -89.5964 -261.848 -12152.6 -96.5831 -88.3871 -106.268 -14192.4 GPRESSURE: 1887500 265.529 23.6985 -279.82 -130.815 -57.6854 117.424 -152.474 -177.599 -2027.93 PRESSAVG: 1887500 851.6 26.4888 9.51769 26.4888 604.019 -17.3256 12.2728 -21.6485 -1353.91 GPRESSAVG: 1887500 847.988 36.5496 25.3018 19.7716 605.081 -12.1012 7.02791 -26.666 -1363.02 ENERGY: 1887500 6342.3036 12348.8966 4994.5249 243.7393 -113630.6100 1014.2715 4.7083 0.0000 34907.8180 -53774.3477 305.8406 -88682.1657 -53594.7535 307.2920 -12774.5268 -606.6942 454866.3281 33.9031 30.0155 SMD 1887600 -17.1838 -5.01411 -12.664 0 0 -289.731 PRESSURE: 1887600 -11007.8 -344.987 272.086 -344.987 -11399.1 -175.349 277.794 -181.356 -12931.7 GPRESSURE: 1887600 1066.39 -259.64 211.634 -138.43 821.754 -72.9373 265.875 -81.9918 -1091.44 PRESSAVG: 1887600 801.13 -4.83877 90.9895 -4.83877 483.392 -152.069 93.2388 -161.054 -1341.5 GPRESSAVG: 1887600 802.036 -13.7579 80.4108 4.50444 491.429 -150.585 86.9562 -162.019 -1339.04 ENERGY: 1887600 6327.1887 12092.5488 4961.6454 245.0168 -113644.5196 1201.8822 3.6919 0.0000 34979.8937 -53832.6520 306.4721 -88812.5456 -53643.6703 306.5883 -11779.5434 265.5691 454127.5179 -18.9938 -15.1910 SMD 1887700 -17.6082 -4.80668 -12.8743 0 0 -217.03 PRESSURE: 1887700 -11400.7 -150.118 -83.2569 -150.118 -11656.5 53.0133 -74.6281 41.3924 -13440.1 GPRESSURE: 1887700 807.853 -123.88 77.0796 87.6924 645.76 75.3743 48.6873 29.8098 -1352.97 PRESSAVG: 1887700 659.135 39.7222 90.8451 39.7222 594.944 -95.2314 98.1416 -103.214 -1256.83 GPRESSAVG: 1887700 660.684 39.2772 97.2887 42.1136 589.41 -87.8199 102.167 -101.296 -1253.96 ENERGY: 1887700 6419.5910 12040.8539 4929.7295 238.3075 -113645.5707 1189.7043 3.0857 0.0000 35166.9022 -53657.3967 308.1105 -88824.2989 -53467.6803 306.6443 -12165.7648 33.5472 455103.4805 -0.9165 -1.2882 SMD 1887800 -17.6569 -4.40977 -13.0832 0 0 -144.788 PRESSURE: 1887800 -10674.5 -170.514 193.608 -170.514 -11537.6 34.044 206.347 25.04 -13702.3 GPRESSURE: 1887800 1383.79 -94.1266 183.584 -183.14 706.124 -104.647 265.474 38.3805 -1496.06 PRESSAVG: 1887800 782.569 37.6754 142.632 37.6754 462.091 -60.2579 157.347 -71.8568 -1361 GPRESSAVG: 1887800 787.325 30.6113 146.828 31.6123 458.312 -73.8013 162.484 -71.3223 -1359.09 ENERGY: 1887800 6362.8413 12122.2020 4969.2194 238.0348 -113797.5021 1481.9656 2.7525 0.0000 34945.7170 -53674.7695 306.1726 -88620.4866 -53487.6631 306.5338 -11971.4662 197.9514 455280.2851 -38.7795 -37.8170 SMD 1887900 -17.0402 -4.3853 -13.4611 0 0 -13.8755 PRESSURE: 1887900 -11366.4 -35.555 45 -35.555 -12060.8 -311.039 56.7585 -321.283 -14016.7 GPRESSURE: 1887900 608.125 -35.2658 -112.033 1.86528 470.899 -208.133 73.4083 -286.288 -1747.6 PRESSAVG: 1887900 772.58 77.9927 93.9349 77.9927 629.118 -38.7291 106.317 -51.9896 -1343.3 GPRESSAVG: 1887900 778.784 77.965 79.6561 79.902 629.665 -25.942 103.147 -57.1287 -1340.48 ENERGY: 1887900 6463.3349 12181.3585 5024.1193 242.9553 -113592.9788 1077.3536 3.5585 0.0000 34908.4602 -53691.8385 305.8462 -88600.2987 -53507.4386 306.8285 -12481.2898 -222.8570 455430.8438 19.4659 22.6557 SMD 1888000 -16.5829 -4.49487 -13.5982 0 -0 33.4077 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1888000 -10864.1 8.08889 144.697 8.08889 -11984.4 -108.331 155.913 -117.242 -13790.8 GPRESSURE: 1888000 1165.28 -56.8329 267.288 -208.694 504.5 22.719 33.1493 -148.041 -1458.62 PRESSAVG: 1888000 882.02 30.364 201.54 30.364 486.465 -7.7301 210.777 -15.6036 -1350.05 GPRESSAVG: 1888000 876.697 34.635 204.516 29.2079 493.651 -6.00777 186.661 -13.1412 -1345.29 TIMING: 1888000 CPU: 14418.8, 0.0228961/step Wall: 14418.8, 0.0228961/step, 34.1597 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1888000 6363.3041 12096.6563 4995.9057 247.6924 -113680.0306 1244.3289 2.2440 0.0000 35054.3961 -53675.5033 307.1248 -88729.8993 -53483.6481 307.4924 -12213.0961 70.3885 454430.6570 6.1435 8.3541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1888000 WRITING COORDINATES TO DCD FILE AT STEP 1888000 WRITING COORDINATES TO RESTART FILE AT STEP 1888000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1888000 FINISHED WRITING RESTART VELOCITIES SMD 1888100 -16.229 -4.71941 -13.683 0 -0 62.5328 PRESSURE: 1888100 -11151.6 120.411 161.951 120.411 -12326.6 -136.886 169.183 -145.865 -13849.8 GPRESSURE: 1888100 1143.82 74.9631 166.604 150.909 387.466 119.108 204.211 86.5121 -1506.16 PRESSAVG: 1888100 945.738 88.6598 98.8687 88.6598 388.446 2.73657 108.546 -4.73574 -1294.67 GPRESSAVG: 1888100 943.081 92.664 107.456 83.6841 383.252 2.12561 121.853 4.88962 -1301.71 ENERGY: 1888100 6354.7818 12176.3890 5012.9539 239.9381 -113633.8737 1181.2650 2.2515 0.0000 34882.4137 -53783.8805 305.6180 -88666.2943 -53603.4072 306.5190 -12442.6972 8.3771 454583.9838 13.1701 8.2070 SMD 1888200 -16.8384 -5.10003 -13.4392 0 0 -22.5237 PRESSURE: 1888200 -11924.3 525.383 171.773 525.383 -11640.6 -21.2333 179.78 -42.0062 -13787.9 GPRESSURE: 1888200 598.721 263.575 153.648 333.387 622.469 242.463 173.043 200.576 -1334.39 PRESSAVG: 1888200 816.983 90.5631 49.8303 90.5631 473.437 -50.2812 56.5693 -65.2405 -1313.13 GPRESSAVG: 1888200 825.098 91.9293 41.3906 94.7119 461.055 -57.9119 65.7169 -67.605 -1314.86 ENERGY: 1888200 6439.3730 12151.6671 5058.7099 249.1573 -114003.2521 1435.7886 2.7279 0.0000 34880.5937 -53785.2346 305.6021 -88665.8283 -53597.8225 306.6308 -12450.9113 -37.7324 455238.2455 -7.5705 -9.5705 SMD 1888300 -16.6461 -4.71677 -13.6789 0 -0 60.4282 PRESSURE: 1888300 -11286 454.479 343.761 454.479 -11562.9 -213.884 345.049 -237.665 -12725.6 GPRESSURE: 1888300 811.358 158.142 292.653 145.795 730.305 -180.169 178.668 -48.9856 -874.15 PRESSAVG: 1888300 774.515 194.698 89.1081 194.698 542.18 40.152 94.299 15.9421 -1271.57 GPRESSAVG: 1888300 767.331 194.648 88.1887 196.533 550.61 42.9483 93.9405 11.4518 -1270.2 ENERGY: 1888300 6261.6142 12185.5599 5032.6023 267.1555 -113952.5590 1491.4312 3.7436 0.0000 34922.1207 -53788.3315 305.9659 -88710.4523 -53605.4759 306.9793 -11858.1485 222.5042 454283.3095 15.0430 15.9139 SMD 1888400 -16.0927 -4.45352 -13.2355 0 0 -93.954 PRESSURE: 1888400 -11155.8 364.014 1.35715 364.014 -11491 130.667 10.7771 121.804 -13012.8 GPRESSURE: 1888400 1137.73 58.4113 -80.6419 153.418 805.567 127.881 73.7253 242.551 -1018.04 PRESSAVG: 1888400 806.403 167.273 105.197 167.273 436.722 97.0121 113.322 78.4896 -1267.8 GPRESSAVG: 1888400 804.651 162.912 113.2 167.891 445.23 89.8647 101.694 73.7519 -1271.22 ENERGY: 1888400 6332.0823 12132.0608 5001.9090 254.0157 -113643.4620 1336.4791 2.3133 0.0000 34879.3829 -53705.2189 305.5915 -88584.6018 -53519.3958 306.3710 -11886.5389 308.4208 454903.5486 -8.2259 -7.1123 SMD 1888500 -16.1795 -4.55678 -12.9242 0 0 -202.448 PRESSURE: 1888500 -11902.6 129.746 25.6345 129.746 -12013.3 191.661 33.4509 176.499 -13593.1 GPRESSURE: 1888500 330.131 52.1276 -24.5531 -147.012 294.514 61.7545 -127.689 126.4 -1447.55 PRESSAVG: 1888500 728.671 111.715 201.274 111.715 543.366 34.5291 206.244 27.1353 -1184.61 GPRESSAVG: 1888500 727.122 118.371 192.397 102.796 537.303 34.4046 220.379 35.6136 -1173.54 ENERGY: 1888500 6240.4305 12267.3053 5027.5756 236.4821 -113474.1247 1059.8380 1.9271 0.0000 34900.0620 -53740.5040 305.7726 -88640.5660 -53562.7312 306.4603 -12503.0187 -274.3019 455367.0210 29.1436 30.2937 SMD 1888600 -16.2149 -4.61956 -12.8268 0 0 -236.651 PRESSURE: 1888600 -11419.6 -155.467 43.6367 -155.467 -11866 -30.9362 59.7687 -50.9758 -13866.6 GPRESSURE: 1888600 855.77 -163.69 -120.151 8.79891 514.171 -62.6401 77.0497 -12.1447 -1634.42 PRESSAVG: 1888600 768.948 92.5454 72.0306 92.5454 590.856 26.2087 83.9317 7.5131 -1292.36 GPRESSAVG: 1888600 780.733 88.0619 79.5177 110.985 588.547 32.7792 74.0207 3.82411 -1298.21 ENERGY: 1888600 6356.4767 12133.3830 4979.9759 251.9621 -113643.1514 1134.5687 3.4234 0.0000 35060.8243 -53722.5373 307.1811 -88783.3616 -53540.5245 306.8533 -12384.0434 -88.1596 455208.0598 22.4818 23.6892 SMD 1888700 -16.1093 -4.79147 -12.6486 0 0 -298.9 PRESSURE: 1888700 -11809.4 -150.19 -389.595 -150.19 -12055.9 195.803 -374.12 163.837 -13834.5 GPRESSURE: 1888700 581.569 76.6325 -275.589 -109.506 706.617 99.0487 -228.005 102.479 -1527.64 PRESSAVG: 1888700 704.619 108.592 30.5961 108.592 663.566 112.887 48.0895 85.456 -1418.71 GPRESSAVG: 1888700 696.288 112.744 28.2816 90.9635 666.447 111.975 54.1492 74.4624 -1413.78 ENERGY: 1888700 6343.4265 12162.9049 4986.4520 230.0503 -113731.1952 1301.8245 3.3847 0.0000 35000.9026 -53702.2497 306.6561 -88703.1523 -53513.0202 306.4869 -12566.6085 -79.8177 454738.2646 -16.8412 -17.0164 SMD 1888800 -16.6245 -4.61272 -13.2217 0 0 -100.155 PRESSURE: 1888800 -11665.6 275.062 -401.989 275.062 -12086.1 -4.55118 -392.053 -34.8 -13140.3 GPRESSURE: 1888800 626.418 201.634 -183.728 140.602 513.262 85.6001 -103.294 111.729 -1000.68 PRESSAVG: 1888800 764.491 80.3589 -28.7642 80.3589 715.812 63.0989 -14.8613 32.3178 -1470.86 GPRESSAVG: 1888800 753.76 73.6926 -31.6661 82.228 721.45 59.9389 -11.2174 55.9456 -1476.67 ENERGY: 1888800 6319.7841 12288.1279 5023.8981 229.4691 -113783.1863 1321.3240 2.4459 0.0000 34864.4608 -53733.6763 305.4607 -88598.1371 -53547.6101 306.4074 -12297.3275 46.3339 454753.3507 3.1488 -0.4856 SMD 1888900 -16.5204 -4.36049 -13.418 0 0 -32.2974 PRESSURE: 1888900 -11186.1 134.913 230.904 134.913 -11734.8 -395.847 236.215 -417.909 -13222.6 GPRESSURE: 1888900 987.198 40.4569 148.174 11.667 773.832 -249.638 289.337 -247.286 -936.237 PRESSAVG: 1888900 669.175 124.038 6.02175 124.038 606.956 5.50634 15.148 -21.9734 -1272 GPRESSAVG: 1888900 678.052 111.67 8.37099 126.889 597.962 11.8953 11.2679 -40.9606 -1273.93 ENERGY: 1888900 6420.8017 12180.6357 5014.4972 236.2467 -113969.3283 1383.5486 2.4299 0.0000 34968.2872 -53762.8813 306.3704 -88731.1685 -53577.8740 307.0428 -12047.8180 274.9309 454269.1629 1.3760 0.6952 SMD 1889000 -16.8659 -3.99944 -13.6467 0 -0 46.7846 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1889000 -11598.1 219.385 192.978 219.385 -12113.7 -1.00713 188.718 -8.78761 -13760.6 GPRESSURE: 1889000 671.098 263.34 65.2783 104.085 303.966 -48.1078 13.6061 -67.8 -1595.8 PRESSAVG: 1889000 746.205 5.92411 -7.27227 5.92411 598.976 0.386831 -6.30469 -11.8422 -1352.58 GPRESSAVG: 1889000 751.143 18.1423 -3.49042 13.0673 597.328 -6.48866 -12.8873 -17.5459 -1350.39 TIMING: 1889000 CPU: 14441.8, 0.0229572/step Wall: 14441.8, 0.0229572/step, 34.2445 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1889000 6352.7307 12271.5696 4968.7568 268.3235 -113996.9431 1405.1958 1.9863 0.0000 34922.3151 -53806.0653 305.9676 -88728.3804 -53619.2129 307.4622 -12490.7655 -206.9131 455204.3170 -2.4646 -0.6406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1889000 WRITING COORDINATES TO DCD FILE AT STEP 1889000 WRITING COORDINATES TO RESTART FILE AT STEP 1889000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1889000 FINISHED WRITING RESTART VELOCITIES SMD 1889100 -17.0352 -3.91788 -13.5273 0 -0 4.96417 PRESSURE: 1889100 -11782.5 -225.236 287.117 -225.236 -12267.6 -126.08 281.031 -130.025 -13255.8 GPRESSURE: 1889100 372.903 -148.745 269.756 -272.259 102.837 -84.5091 164.009 -183.219 -1433.25 PRESSAVG: 1889100 746.352 -97.7173 122.985 -97.7173 554.238 -71.42 120.378 -74.8541 -1284.9 GPRESSAVG: 1889100 742.19 -88.626 115.741 -100.126 557.619 -63.3498 120.736 -68.479 -1290.23 ENERGY: 1889100 6284.1102 12052.2285 5051.6976 219.8324 -113795.7045 1247.4183 3.0727 0.0000 35010.0430 -53927.3018 306.7362 -88937.3448 -53734.9177 306.3573 -12435.3122 -319.1696 456086.8648 5.2313 3.1916 SMD 1889200 -17.0481 -4.26597 -13.5416 0 -0 9.59873 PRESSURE: 1889200 -10719.1 258.245 405.535 258.245 -11429 217.055 404.747 193.471 -13263.3 GPRESSURE: 1889200 1335.7 71.25 123.52 96.0432 875.872 36.305 156.834 -48.8696 -1021.31 PRESSAVG: 1889200 682.1 91.7346 158.979 91.7346 478.144 -53.8907 155.165 -67.388 -1279.5 GPRESSAVG: 1889200 680.775 94.9349 166.991 75.7502 481.826 -62.8179 158.725 -62.1567 -1269.77 ENERGY: 1889200 6348.9714 12118.1222 4987.6335 263.0089 -114069.3698 1526.3192 2.9423 0.0000 34846.2612 -53976.1110 305.3013 -88822.3722 -53792.5175 305.8852 -11803.8077 396.7534 454892.9015 -39.7508 -35.7234 SMD 1889300 -17.0209 -4.36024 -13.1238 0 0 -135.9 PRESSURE: 1889300 -11354.6 133.731 364.419 133.731 -12276 -95.9319 368.309 -130.06 -13158.1 GPRESSURE: 1889300 973.391 -39.9257 176.255 -100.542 537.307 -172.615 219.939 -62.065 -951.363 PRESSAVG: 1889300 841.333 130.119 247.534 130.119 445.942 21.2779 247.929 -7.04244 -1271.63 GPRESSAVG: 1889300 844.491 114.242 242.13 143.211 451.489 30.0473 245.296 -6.82565 -1275.73 ENERGY: 1889300 6330.1575 12005.4829 5000.6370 233.0199 -114245.6844 1661.9626 4.9129 0.0000 35001.8637 -54007.6479 306.6646 -89009.5116 -53823.0889 305.6399 -12262.8964 186.4453 455041.9269 5.2148 6.7514 SMD 1889400 -16.851 -4.31383 -13.5133 0 0 -0.940096 PRESSURE: 1889400 -11950.8 -25.6238 596.971 -25.6238 -12172.7 77.2088 602.73 50.9793 -13917.9 GPRESSURE: 1889400 626.092 53.1807 343.065 -55.0629 442.049 -63.291 324.161 -80.5423 -1573.76 PRESSAVG: 1889400 752.408 -3.1225 90.9753 -3.1225 572.342 76.7053 96.4254 44.2399 -1196.2 GPRESSAVG: 1889400 752.397 10.1702 92.9316 -5.31371 564.775 68.4159 106.864 41.1122 -1193.59 ENERGY: 1889400 6291.0403 12194.8973 5033.3931 247.9613 -113795.6684 1287.8554 2.2486 0.0000 34749.3695 -53988.9030 304.4524 -88738.2724 -53811.2383 305.9728 -12680.4515 -168.5384 455180.2552 42.8484 41.1936 SMD 1889500 -16.4893 -4.34503 -13.5832 0 -0 22.9923 PRESSURE: 1889500 -12179.6 219.394 256.958 219.394 -12714.8 -775.012 259.169 -797.264 -13464.7 GPRESSURE: 1889500 441.057 114.601 171.018 69.9337 247.266 -380.511 386.384 -363.174 -1283.24 PRESSAVG: 1889500 797.9 91.2939 200.714 91.2939 546.806 4.34703 204.65 -23.0909 -1270.61 GPRESSAVG: 1889500 802.282 94.9151 206.232 92.79 539.446 8.12096 204.047 -22.4768 -1273.29 ENERGY: 1889500 6312.6455 12139.5590 4943.3080 238.8323 -113783.1569 1243.3125 1.9714 0.0000 34910.5649 -53992.9633 305.8647 -88903.5281 -53812.1758 305.8159 -12786.3495 -198.3064 454479.3235 24.6980 22.8135 SMD 1889600 -16.6444 -3.86171 -13.0908 0 0 -148.395 PRESSURE: 1889600 -11276.8 303.112 22.4731 303.112 -12147.9 -290.705 31.514 -310.644 -13523 GPRESSURE: 1889600 749.57 185.484 -71.0421 156.708 178.533 -17.2108 124.963 -84.418 -1640.93 PRESSAVG: 1889600 770.879 194.231 191.419 194.231 563.673 13.0316 196.613 -7.87575 -1255.29 GPRESSAVG: 1889600 763.69 189.774 184.051 188.487 564.381 21.6632 197.245 -8.87677 -1260.64 ENERGY: 1889600 6264.7454 12129.8940 4964.9986 234.2793 -113612.1638 1125.3501 1.6052 0.0000 34901.1247 -53990.1665 305.7819 -88891.2912 -53799.2070 305.8695 -12315.8921 -237.6101 454567.7269 26.4214 22.4759 SMD 1889700 -17.227 -3.6144 -12.5225 0 0 -346.171 PRESSURE: 1889700 -11095.3 733.691 -39.8545 733.691 -11418.5 -182.527 -29.0015 -208.761 -12712.4 GPRESSURE: 1889700 1160.27 466.848 118.99 408.4 1160.36 -30.5186 11.3483 -126.38 -562.159 PRESSAVG: 1889700 781.688 276.78 228.339 276.78 583.644 -111.535 238.598 -135.225 -1374.5 GPRESSAVG: 1889700 784.859 273.792 237.654 277.639 589.315 -119.003 232.288 -132.456 -1369.14 ENERGY: 1889700 6282.7300 12034.2617 4988.1286 245.4083 -114145.1080 1451.6407 2.4792 0.0000 35233.8117 -53906.6478 308.6967 -89140.4594 -53715.4530 306.2171 -11742.0729 586.1599 453723.9299 -3.0552 1.6788 SMD 1889800 -17.0253 -3.79038 -13.113 0 0 -141.392 PRESSURE: 1889800 -11321 311.714 417.187 311.714 -11447.2 -251.562 419.067 -282.952 -13520.5 GPRESSURE: 1889800 860.74 194.407 395.566 249.09 949.026 -102.6 300.177 -196.431 -1419.1 PRESSAVG: 1889800 693.058 194.643 71.0405 194.643 576.448 -113.572 77.0454 -141.827 -1325.12 GPRESSAVG: 1889800 688.482 186.492 78.2445 212.835 579.407 -117.425 70.8408 -148.776 -1320.34 ENERGY: 1889800 6269.4123 12160.5117 5024.4910 250.4375 -113819.0505 1490.5541 2.6517 0.0000 34785.1148 -53835.8774 304.7655 -88620.9922 -53659.7602 306.7710 -12096.2529 130.2236 454846.8985 -18.5381 -17.4845 SMD 1889900 -16.7979 -4.19929 -13.7558 0 -0 81.5856 PRESSURE: 1889900 -11549.8 48.3114 -110.777 48.3114 -11796.8 -455.642 -114.937 -480.676 -13456.2 GPRESSURE: 1889900 679.676 -3.47244 5.49841 108.731 626.408 -349.61 62.8288 -242.473 -1300.47 PRESSAVG: 1889900 775.785 100.768 81.3211 100.768 645.898 -158.536 81.2022 -186.606 -1419.96 GPRESSAVG: 1889900 780.02 115.51 70.0172 76.6693 640.367 -156.862 94.9807 -177.026 -1428.81 ENERGY: 1889900 6336.2229 12179.9131 4993.6908 241.1589 -113659.5611 1268.7701 1.6694 0.0000 34846.3479 -53791.7880 305.3020 -88638.1359 -53610.6930 305.9818 -12267.6309 1.8725 455782.1315 0.5756 -2.8077 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1890000 -16.4938 -4.54565 -13.8341 0 -0 108.433 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1890000 -11273.3 425.201 -96.8338 425.201 -11948.2 -164.041 -98.958 -186.986 -12961.8 GPRESSURE: 1890000 956.313 265.703 38.2659 409.97 617.077 -67.3094 102.057 205.226 -503.573 PRESSAVG: 1890000 814.5 102.266 79.1357 102.266 397.852 -100.659 77.1265 -125.584 -1251.27 GPRESSAVG: 1890000 814.718 92.7163 75.165 108.4 408.289 -104.039 63.1848 -128.105 -1251.23 TIMING: 1890000 CPU: 14464.6, 0.022856/step Wall: 14464.6, 0.022856/step, 34.0872 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890000 6329.2731 12035.5759 4952.7798 247.7733 -113780.6238 1441.9861 2.6395 0.0000 34927.6239 -53842.9722 306.0141 -88770.5961 -53658.0141 305.8352 -12061.0984 356.6057 454941.4994 -12.9729 -9.4081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1890000 WRITING COORDINATES TO DCD FILE AT STEP 1890000 WRITING COORDINATES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART VELOCITIES SMD 1890100 -16.211 -4.39977 -13.5308 0 -0 2.69486 PRESSURE: 1890100 -11313.8 151.797 -383.661 151.797 -11862.9 32.4384 -386.406 10.7445 -13511.1 GPRESSURE: 1890100 994.869 151.729 -180.694 261.776 555.485 112.715 -237.78 187.187 -1032.16 PRESSAVG: 1890100 841.733 188.268 20.1775 188.268 522.371 0.184736 18.039 -20.7155 -1320.51 GPRESSAVG: 1890100 837.305 184.311 22.1032 188.286 522.765 4.33857 24.9527 -20.1427 -1313.88 ENERGY: 1890100 6336.9661 12098.5367 5045.6730 248.7043 -113816.4951 1374.0098 3.8939 0.0000 34957.2798 -53751.4316 306.2739 -88708.7114 -53560.1728 306.1293 -12229.2605 172.7324 453816.6283 14.5313 15.3967 SMD 1890200 -16.5687 -4.21793 -13.5983 0 -0 25.8225 PRESSURE: 1890200 -11510.5 70.9123 211.361 70.9123 -11922 -356.48 207.931 -382.668 -13743.3 GPRESSURE: 1890200 678.711 -20.8614 38.7365 119.757 713.246 -148.61 194.899 -85.7981 -1306.78 PRESSAVG: 1890200 760.38 65.3527 47.1899 65.3527 545.748 -18.2037 43.8822 -40.7426 -1264.35 GPRESSAVG: 1890200 753.316 66.5855 40.8271 76.0355 546.518 -12.0683 36.9912 -48.9371 -1266.96 ENERGY: 1890200 6316.1317 12245.5614 4951.3194 246.2624 -113669.7384 1159.4728 3.9837 0.0000 34985.1341 -53761.8728 306.5180 -88747.0069 -53581.5396 306.7524 -12391.9212 28.3926 454612.3613 13.9271 10.9585 SMD 1890300 -16.5437 -4.23496 -13.2128 0 0 -108.454 PRESSURE: 1890300 -10836.9 143.787 -126.546 143.787 -11633.1 -343.044 -127.612 -377.854 -13665.1 GPRESSURE: 1890300 1218.22 -44.8601 -38.419 79.386 752.064 -113.309 -94.5148 -92.5984 -1203.73 PRESSAVG: 1890300 834.198 86.8606 33.5447 86.8606 505.438 20.314 32.4758 -8.89199 -1312.65 GPRESSAVG: 1890300 835.936 94.7023 42.2699 75.0431 498.262 16.5006 33.6006 1.17255 -1316.19 ENERGY: 1890300 6336.5245 12117.1913 5002.2565 248.5418 -113910.0506 1492.5587 4.0525 0.0000 35040.5825 -53668.3426 307.0038 -88708.9251 -53484.3261 307.3015 -12045.0593 255.5162 453598.6787 8.9953 6.0014 SMD 1890400 -16.3704 -4.2864 -13.2937 0 0 -80.6901 PRESSURE: 1890400 -11092 234.052 4.5212 234.052 -11897 -342.078 2.8438 -380.347 -13610.1 GPRESSURE: 1890400 698.672 351.642 89.977 71.5694 188.703 -216.509 -2.1436 -225.829 -1533.5 PRESSAVG: 1890400 812.998 86.126 -4.46833 86.126 564.421 13.893 -4.61503 -23.962 -1267.82 GPRESSAVG: 1890400 808.989 94.0691 -1.87421 87.8546 561.82 9.37298 -2.01436 -19.0226 -1265.15 ENERGY: 1890400 6419.9837 12188.6727 4954.6033 242.5873 -113494.3058 1194.4550 3.8618 0.0000 34859.3724 -53630.7698 305.4161 -88490.1422 -53445.7366 306.9616 -12199.7170 -215.3763 454777.0942 36.5337 35.2188 SMD 1890500 -16.8788 -4.32864 -13.3259 0 0 -69.853 PRESSURE: 1890500 -11825.8 185.672 19.2643 185.672 -11623 -152.254 19.9803 -178.863 -13586.9 GPRESSURE: 1890500 349.974 44.8147 107.743 -83.0135 417.791 133.879 88.1391 -143.41 -1320.06 PRESSAVG: 1890500 757.634 111.542 70.8246 111.542 511.245 18.9095 70.2692 -13.605 -1386.51 GPRESSAVG: 1890500 764.288 99.2136 72.0284 110.668 511.001 24.1704 76.3059 -26.5009 -1389.93 ENERGY: 1890500 6383.0365 12192.0845 4983.4043 253.6381 -113665.4784 1351.9909 3.6380 0.0000 34895.0000 -53602.6860 305.7283 -88497.6860 -53420.7499 307.0297 -12345.2416 -184.0998 455238.1521 -39.2113 -38.2138 SMD 1890600 -17.2521 -4.06655 -13.3691 0 0 -55.2048 PRESSURE: 1890600 -11186.9 125.974 -133.557 125.974 -11439.9 -345.32 -130.606 -374.418 -13539.5 GPRESSURE: 1890600 827.625 -14.7188 -184.964 31.1129 761.153 -270.274 -81.7215 -162.497 -1485.55 PRESSAVG: 1890600 633.587 67.6923 35.6653 67.6923 613.481 39.2469 38.0791 12.6173 -1244.27 GPRESSAVG: 1890600 636.63 78.0045 29.9484 62.318 616.527 29.5577 37.0725 16.3115 -1242.01 ENERGY: 1890600 6339.0534 12259.6811 5026.6939 263.5288 -113715.6927 1271.9457 3.6187 0.0000 34970.9058 -53580.2654 306.3933 -88551.1712 -53403.4142 307.3882 -12055.4381 34.4108 454828.1174 0.9345 3.7167 SMD 1890700 -16.939 -3.74638 -13.2358 0 0 -101.862 PRESSURE: 1890700 -12050.9 62.8031 98.0059 62.8031 -11297.1 68.446 99.0414 31.7269 -13997.3 GPRESSURE: 1890700 396.505 14.2786 -20.2898 20.0903 705.273 104.072 209.112 161.623 -1690.95 PRESSAVG: 1890700 708.377 116.43 2.13963 116.43 627.96 64.3358 4.80772 32.8624 -1406.26 GPRESSAVG: 1890700 709.209 106.791 4.11487 129.933 631.03 62.9865 2.44404 37.8429 -1406.71 ENERGY: 1890700 6339.6974 12130.2138 5007.5424 262.1197 -113686.8569 1225.7914 3.6550 0.0000 35212.7567 -53505.0804 308.5123 -88717.8371 -53317.2177 307.7207 -12448.4297 -196.3897 455209.8701 -23.3085 -22.1581 SMD 1890800 -16.7284 -4.05435 -12.7832 0 0 -259.429 PRESSURE: 1890800 -11854.1 -135.762 198.678 -135.762 -11479.7 213.918 207.198 176.976 -13965.2 GPRESSURE: 1890800 581.273 -3.5121 239.517 -71.4886 619.68 241.92 218.215 126.592 -1614.94 PRESSAVG: 1890800 682.586 68.8396 30.4099 68.8396 701.43 69.6343 37.1302 31.7376 -1393.03 GPRESSAVG: 1890800 685.845 73.8675 37.2182 70.7575 699.168 63.0862 31.0995 34.6593 -1388.56 ENERGY: 1890800 6335.6499 12300.4501 5001.2673 244.3346 -113776.4050 1301.1915 3.2119 0.0000 35140.4481 -53449.8515 307.8788 -88590.2996 -53262.6057 308.0621 -12433.0120 -137.9954 455842.8764 -3.0038 -1.1819 SMD 1890900 -15.9991 -4.41185 -12.7385 0 0 -275.325 PRESSURE: 1890900 -12044.9 128.619 150.728 128.619 -11344.5 196.811 160.903 163.947 -13676.3 GPRESSURE: 1890900 461.801 -91.1213 216.274 145.858 712.939 333.761 117.189 197.702 -1572.65 PRESSAVG: 1890900 704.179 122.115 132.815 122.115 562.427 110.234 140.316 77.6381 -1222.41 GPRESSAVG: 1890900 701.092 121.134 136.293 120.787 569.119 125.683 142.031 62.8892 -1230.55 ENERGY: 1890900 6342.6268 12216.2480 5009.9962 237.1877 -113423.0748 1164.0332 3.1342 0.0000 35044.3356 -53405.5131 307.0367 -88449.8487 -53219.1200 308.3996 -12355.2454 -132.6363 455974.2301 14.7321 13.2200 SMD 1891000 -16.4752 -5.24671 -13.1854 0 0 -120.394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1891000 -11653.3 202.314 16.149 202.314 -11582.1 188.937 28.9345 152.692 -13548.8 GPRESSURE: 1891000 692.601 -113.884 -38.4822 180.23 751.221 279.734 56.6611 -12.197 -1559.06 PRESSAVG: 1891000 656.88 134.984 54.6397 134.984 594.881 81.6122 67.6659 44.6998 -1274.81 GPRESSAVG: 1891000 655.567 134.143 47.5163 135.732 593.267 74.4831 72.105 54.0035 -1275.4 TIMING: 1891000 CPU: 14487.5, 0.0229181/step Wall: 14487.5, 0.0229181/step, 34.1734 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1891000 6349.5840 12290.9829 5048.2637 236.4636 -113709.1444 1243.4863 3.8113 0.0000 35094.5038 -53442.0488 307.4762 -88536.5525 -53259.9941 308.1860 -12261.3786 -38.4128 454797.7079 -7.6821 -8.8561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1891000 WRITING COORDINATES TO DCD FILE AT STEP 1891000 WRITING COORDINATES TO RESTART FILE AT STEP 1891000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1891000 FINISHED WRITING RESTART VELOCITIES SMD 1891100 -16.712 -6.10311 -13.0201 0 0 -178.164 PRESSURE: 1891100 -11818.6 -28.871 -211.81 -28.871 -11703.5 288.516 -204.377 245.581 -13285.9 GPRESSURE: 1891100 338.609 -76.5354 -295.265 49.9201 569.842 13.759 68.6269 217.47 -1077.81 PRESSAVG: 1891100 645.997 129.422 10.0345 129.422 565.569 130.182 19.9048 90.0875 -1286.24 GPRESSAVG: 1891100 652.047 131.992 5.60212 122.518 562.191 130.915 27.4428 88.645 -1295.02 ENERGY: 1891100 6385.6422 12200.2632 5019.0097 238.7875 -113841.0484 1183.1616 4.3618 0.0000 35467.8316 -53341.9908 310.7471 -88809.8224 -53156.8960 308.8465 -12269.3257 -56.4533 454425.7696 -24.8901 -26.9265 SMD 1891200 -16.7355 -5.77765 -12.9325 0 0 -208.964 PRESSURE: 1891200 -11467.7 328.53 -253.194 328.53 -11683.5 58.7277 -240.199 21.0738 -12985 GPRESSURE: 1891200 729.784 262.225 -186.004 162.374 659.08 -76.7364 119.662 159.923 -762.336 PRESSAVG: 1891200 639.361 63.0516 33.7364 63.0516 465.613 -19.0913 44.029 -57.557 -1113.34 GPRESSAVG: 1891200 637.732 64.2091 40.4021 57.8552 465.083 -15.4118 42.2728 -59.2588 -1104.78 ENERGY: 1891200 6337.1271 12154.2537 5011.8824 248.0518 -113420.8215 1192.9308 4.1120 0.0000 35100.6385 -53371.8253 307.5300 -88472.4638 -53192.9113 309.0755 -12045.3659 208.8423 454220.4521 -2.7887 -0.6546 LDB: ============= START OF LOAD BALANCING ============== 14499.7 LDB: ============== END OF LOAD BALANCING =============== 14499.7 SMD 1891300 -16.6589 -5.47787 -13.0454 0 0 -170.081 PRESSURE: 1891300 -11458 37.6844 -304.197 37.6844 -12192.1 -33.717 -282.449 -68.5989 -13622.2 GPRESSURE: 1891300 807.545 36.2166 -176.94 300.417 341.533 48.5022 -167.323 -131.525 -1574.32 PRESSAVG: 1891300 720 98.4424 -72.036 98.4424 489.516 37.1391 -51.7989 -0.614298 -1264.12 GPRESSAVG: 1891300 717.55 89.6953 -76.2924 116.977 493.119 36.0374 -59.643 2.84184 -1258.37 ENERGY: 1891300 6377.2061 12371.7855 4949.5162 236.2335 -113471.0079 1126.7704 3.7561 0.0000 35041.2438 -53364.4963 307.0096 -88405.7402 -53172.1181 308.5603 -12424.0952 -141.7490 454420.3844 -18.2009 -15.8995 LDB: ============= START OF LOAD BALANCING ============== 14502 LDB: TIME 14502 LOAD: AVG 1.49883 MAX 1.55373 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21558 LDB: TIME 14502 LOAD: AVG 1.49883 MAX 1.55373 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21558 LDB: ============== END OF LOAD BALANCING =============== 14502 SMD 1891400 -16.3173 -4.69154 -13.1541 0 0 -132.677 PRESSURE: 1891400 -11268.7 264.594 -236.722 264.594 -11980.1 -23.0152 -227.362 -58.8388 -13158 GPRESSURE: 1891400 901.736 199.918 -330.274 -77.6919 288.761 -104.217 -195.345 25.6795 -1283.5 PRESSAVG: 1891400 716.815 41.4032 -108.347 41.4032 589.881 48.8176 -94.3442 13.5634 -1307.68 GPRESSAVG: 1891400 722.763 45.1658 -108.52 30.7118 587.77 45.3662 -89.7429 17.8593 -1320.41 ENERGY: 1891400 6397.0820 12283.5629 5033.6277 248.7871 -113695.0333 1196.5954 2.8297 0.0000 35198.9528 -53333.5958 308.3913 -88532.5486 -53145.3844 308.3094 -12135.6050 -31.0015 454221.8496 -0.3295 -3.2919 SMD 1891500 -16.4018 -3.7596 -13.1619 0 0 -130.313 PRESSURE: 1891500 -12082 158.331 -264.699 158.331 -11688.4 82.9902 -252.834 45.1416 -13716.8 GPRESSURE: 1891500 353.515 -29.1017 -146.633 -145.21 632.664 -55.0876 -65.5726 3.14227 -1346.39 PRESSAVG: 1891500 766.404 56.147 -121.146 56.147 533.644 106.31 -111.574 67.5056 -1317.95 GPRESSAVG: 1891500 761.207 53.0403 -113.985 67.1622 534.989 111.723 -104.12 61.7191 -1312.47 ENERGY: 1891500 6438.0775 12242.8664 4956.7780 239.9419 -113566.0419 1199.8391 4.0425 0.0000 35080.0228 -53404.4737 307.3493 -88484.4965 -53218.2855 308.2492 -12495.7104 -120.0692 454796.1045 -5.9690 -5.4244 SMD 1891600 -16.7256 -4.00191 -13.0181 0 0 -180.622 PRESSURE: 1891600 -12182 -49.3773 -675.27 -49.3773 -12144.8 52.6313 -662.823 8.19735 -13282.6 GPRESSURE: 1891600 500.43 -193.25 -252.468 -39.7018 435.75 -15.208 -403.31 132.422 -1091.66 PRESSAVG: 1891600 574.846 27.6594 -163.3 27.6594 591.189 150.53 -149.907 109.736 -1181.6 GPRESSAVG: 1891600 581.573 46.8111 -169.161 18.3156 590.419 146.632 -148.96 121.797 -1185.63 ENERGY: 1891600 6450.1849 12186.1044 4959.2823 267.5871 -113647.7725 1300.0327 6.3110 0.0000 35152.4585 -53325.8116 307.9840 -88478.2701 -53143.7366 308.4310 -12536.4578 -51.8271 455049.9386 -5.1878 -4.5452 SMD 1891700 -16.8684 -4.84065 -12.9225 0 0 -214.171 PRESSURE: 1891700 -11696.2 -77.4138 -241.089 -77.4138 -11503.1 -144.694 -228.424 -174.566 -12814.8 GPRESSURE: 1891700 625.222 35.7007 29.2861 -200.522 616.644 -51.0354 -199.053 -19.53 -863.464 PRESSAVG: 1891700 533.248 51.1223 -66.6747 51.1223 629.826 62.7286 -52.3047 26.9914 -1213.79 GPRESSAVG: 1891700 524.999 45.3318 -68.1962 51.2908 624.435 67.2207 -59.3144 15.9239 -1215.06 ENERGY: 1891700 6359.1980 12271.8611 4990.7788 258.4529 -113800.3289 1389.2798 3.3496 0.0000 35252.4983 -53274.9105 308.8605 -88527.4088 -53089.9457 308.2670 -12004.6861 126.1341 454309.3959 -16.9067 -21.8740 SMD 1891800 -16.7583 -5.24403 -13.177 0 0 -126.098 PRESSURE: 1891800 -11837 246.968 49.5547 246.968 -11444.3 -182.093 62.8418 -214.379 -12902.9 GPRESSURE: 1891800 830.683 150.291 201.768 84.0537 615.105 -127.253 65.0151 -151.881 -882.714 PRESSAVG: 1891800 483.41 90.4174 -67.0083 90.4174 660.46 94.3679 -54.1958 64.3717 -1172.17 GPRESSAVG: 1891800 486.101 82.4523 -68.6544 85.4408 657.627 88.1121 -56.9196 66.0345 -1169.77 ENERGY: 1891800 6392.5100 12090.4510 5040.2757 252.3457 -113316.2425 1219.8917 3.9151 0.0000 35105.1617 -53211.6915 307.5696 -88316.8533 -53030.1198 308.5958 -12061.3954 187.6911 454409.5974 -9.4326 -8.6800 SMD 1891900 -16.5692 -5.06321 -13.3376 0 0 -70.6721 PRESSURE: 1891900 -11659 192.339 -188.134 192.339 -11309.6 -251.827 -188.797 -285.904 -13402.2 GPRESSURE: 1891900 727.009 65.0869 12.7326 50.1645 417.626 -178.458 -25.041 -223.682 -1254.76 PRESSAVG: 1891900 599.629 89.5486 -23.0837 89.5486 606.448 24.206 -15.6784 -6.05437 -1162.08 GPRESSAVG: 1891900 595.155 84.7374 -18.588 89.5565 608.913 36.5369 -9.2446 -10.9242 -1159.08 ENERGY: 1891900 6346.6447 12365.1806 4999.8606 247.1058 -113558.9850 1137.5450 3.2392 0.0000 35208.6977 -53250.7116 308.4767 -88459.4092 -53064.9762 308.9693 -12123.6097 -36.7086 453826.0107 14.6659 14.9957 SMD 1892000 -16.9222 -4.33394 -13.6476 0 -0 36.7015 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1892000 -11240.2 540.168 149.287 540.168 -10951.9 -97.7253 145.759 -132.688 -13387.4 GPRESSURE: 1892000 907.026 435.584 34.3384 432.49 978.964 218.414 -2.27543 54.9892 -1237.56 PRESSAVG: 1892000 710.119 136.657 94.5306 136.657 671.936 89.1673 88.9251 52.0128 -1396.82 GPRESSAVG: 1892000 708.297 138.707 94.0278 148.735 676.144 74.4004 80.4438 57.6604 -1399.64 TIMING: 1892000 CPU: 14510.5, 0.0229502/step Wall: 14510.5, 0.0229502/step, 34.2149 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1892000 6338.7310 12253.7039 5040.0863 250.0831 -113430.0302 1058.7419 3.0791 0.0000 35257.2297 -53228.3753 308.9019 -88485.6050 -53043.6162 309.2240 -11859.8703 216.1427 454215.4426 -4.9231 -5.0677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1892000 WRITING COORDINATES TO DCD FILE AT STEP 1892000 WRITING COORDINATES TO RESTART FILE AT STEP 1892000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1892000 FINISHED WRITING RESTART VELOCITIES SMD 1892100 -17.1664 -3.62344 -13.7278 0 -0 64.2012 PRESSURE: 1892100 -11545.9 47.6982 72.8886 47.6982 -11986.5 -56.0494 74.559 -87.5134 -13868.5 GPRESSURE: 1892100 568.618 -14.6434 40.8778 97.1558 373.383 182.677 223.6 85.8825 -1597.34 PRESSAVG: 1892100 707.773 22.1912 103.902 22.1912 605.13 53.916 103.881 19.6968 -1356.44 GPRESSAVG: 1892100 707.081 27.5854 105.228 22.5412 608.552 55.8154 98.8625 13.425 -1351.82 ENERGY: 1892100 6431.3558 12196.1352 5080.4433 261.9379 -113187.3664 902.7359 2.9357 0.0000 35143.6526 -53168.1699 307.9068 -88311.8226 -52988.0055 308.6015 -12466.9902 -218.4470 455548.1771 -14.5118 -12.0631 SMD 1892200 -16.9087 -3.97826 -13.051 0 0 -171.252 PRESSURE: 1892200 -11596.3 -271.085 -403.166 -271.085 -11475.5 -82.2405 -404.319 -114.341 -13795.1 GPRESSURE: 1892200 425.296 -123.823 -288.943 -266.669 679.901 78.8364 -347.842 -109.671 -1633.6 PRESSAVG: 1892200 715.366 66.194 76.3892 66.194 572.467 -44.822 76.7625 -80.3973 -1258.27 GPRESSAVG: 1892200 719.427 75.7421 72.9821 47.8017 569.853 -52.1286 86.9369 -67.8035 -1258.34 ENERGY: 1892200 6364.0304 12241.4276 5030.6019 253.7663 -113653.6922 1263.6595 3.4403 0.0000 35392.2208 -53104.5455 310.0846 -88496.7663 -52918.4462 308.8435 -12288.9774 -176.1358 454065.4361 9.8528 10.3140 SMD 1892300 -16.5675 -4.46257 -12.6285 0 0 -318.376 PRESSURE: 1892300 -11297.4 -224.175 -21.698 -224.175 -11673 -28.7994 -17.7506 -59.316 -13509.4 GPRESSURE: 1892300 925.829 -196.993 82.6635 0.193918 578.225 2.91134 76.3381 -208.08 -1408.03 PRESSAVG: 1892300 822.696 31.0758 39.9184 31.0758 556.438 -36.8494 41.3238 -68.9354 -1382.19 GPRESSAVG: 1892300 817.274 11.6128 41.3981 43.6912 547.801 -25.0448 32.7734 -82.4472 -1384.33 ENERGY: 1892300 6375.4608 12212.3644 5062.9874 266.0944 -113294.0707 1139.8222 2.3739 0.0000 35123.0382 -53111.9294 307.7262 -88234.9677 -52932.7961 309.4528 -12159.9263 32.0096 454715.5835 -1.0190 -6.4194 SMD 1892400 -16.588 -4.97365 -12.8365 0 0 -246.472 PRESSURE: 1892400 -11339.1 30.6298 -238.699 30.6298 -11577.3 -137.92 -238.342 -175.647 -14243.4 GPRESSURE: 1892400 743.512 -13.3576 -139.305 -4.76371 748.607 7.68893 84.0488 -143.417 -1652.6 PRESSAVG: 1892400 741.903 65.7198 175.668 65.7198 543.196 -1.10247 180.581 -37.1498 -1274.65 GPRESSAVG: 1892400 736.358 72.2234 175.168 57.2648 551.093 -2.98448 193.151 -28.556 -1265.12 ENERGY: 1892400 6386.4207 12253.9424 4902.4729 246.5808 -113367.5819 1119.2988 3.4064 0.0000 35410.5865 -53044.8732 310.2455 -88455.4598 -52857.2627 309.7851 -12386.6029 -53.4933 455570.0888 3.4834 7.4446 SMD 1892500 -16.1537 -4.69585 -13.1532 0 0 -136.795 PRESSURE: 1892500 -11521.3 341.694 -119.655 341.694 -11770.1 216.256 -117.952 191.917 -13834.8 GPRESSURE: 1892500 181.251 265.106 26.9348 256.638 -7.33134 227.57 58.8627 249.952 -2014.54 PRESSAVG: 1892500 640.288 76.8001 88.4337 76.8001 640.447 -11.6838 88.667 -41.7144 -1225.48 GPRESSAVG: 1892500 643.471 66.573 90.3888 75.6057 635.789 -5.99689 81.9917 -51.8026 -1238.99 ENERGY: 1892500 6383.2004 12190.6601 4991.8999 228.6135 -112886.9071 876.9129 1.9006 0.0000 35175.0121 -53038.7076 308.1816 -88213.7197 -52853.8857 309.5710 -12375.3956 -613.5386 456435.2484 18.4179 13.4239 SMD 1892600 -16.5277 -4.47053 -13.6728 0 -0 43.3675 PRESSURE: 1892600 -10769.4 31.7359 157.403 31.7359 -11148.8 -297.642 154.389 -314.633 -13389.4 GPRESSURE: 1892600 1357.58 -31.9692 143.368 -76.8986 893.016 -66.4401 167.364 -121.95 -1145.1 PRESSAVG: 1892600 613.874 31.4032 100.088 31.4032 525.498 -13.8271 99.5659 -31.7881 -1212.83 GPRESSAVG: 1892600 613.921 44.8075 97.1407 38.6545 533.352 -15.4862 96.9383 -25.03 -1205.14 ENERGY: 1892600 6316.9638 12257.8919 5030.8279 264.3925 -113490.5562 1343.3258 2.3424 0.0000 35210.9244 -53063.8876 308.4962 -88274.8120 -52878.8870 308.8448 -11769.2215 368.4992 454492.4408 -24.4860 -19.2894 SMD 1892700 -16.6881 -4.77396 -13.6472 0 -0 34.1101 PRESSURE: 1892700 -11746.7 195.811 198.959 195.811 -11468.4 -118.709 194.314 -140.15 -13783.5 GPRESSURE: 1892700 879.367 6.65287 23.587 -68.6815 1084.51 -24.6906 48.1857 119.724 -1063.71 PRESSAVG: 1892700 657.607 75.0408 95.7149 75.0408 580.362 -58.6286 93.9945 -76.2878 -1258.51 GPRESSAVG: 1892700 669.137 78.4517 84.8776 67.3571 579.02 -59.2532 93.7306 -86.059 -1256.54 ENERGY: 1892700 6402.9729 12247.5839 5003.4773 235.2935 -113526.6741 1296.6714 3.4737 0.0000 35258.6504 -53078.5510 308.9144 -88337.2014 -52893.0537 308.5863 -12332.8392 300.0529 454233.3324 -6.8453 -2.7950 SMD 1892800 -16.5857 -4.48089 -13.3448 0 0 -71.2848 PRESSURE: 1892800 -11213.9 318.856 15.2738 318.856 -11717.2 -234.171 23.2254 -247.257 -14127.7 GPRESSURE: 1892800 764.753 75.558 20.2347 200.241 614.895 -94.1653 29.8087 -106.264 -1413.96 PRESSAVG: 1892800 626.101 137.976 31.6767 137.976 560.099 -54.6426 37.3969 -72.1802 -1208.51 GPRESSAVG: 1892800 618.367 129.269 44.6732 142.405 558.938 -57.6255 31.5921 -72.7531 -1218.6 ENERGY: 1892800 6509.9961 12132.5434 5032.9579 241.1023 -113194.2173 1127.6018 2.1973 0.0000 35064.6491 -53083.1694 307.2146 -88147.8185 -52901.3743 308.5092 -12352.9609 -11.4359 455527.2227 -7.4381 -13.7654 SMD 1892900 -17.081 -4.33048 -13.0155 0 0 -186.042 PRESSURE: 1892900 -11360.8 89.1409 -24.5993 89.1409 -12016.4 260.394 -18.7579 245.418 -13648.7 GPRESSURE: 1892900 430.22 112.543 127.1 -33.6318 268.346 64.2135 9.64747 253.305 -1239.54 PRESSAVG: 1892900 686.477 58.4873 23.3248 58.4873 475.077 -24.9772 28.7538 -39.4367 -1103.38 GPRESSAVG: 1892900 684.63 69.3988 26.2556 56.5588 474.323 -29.9149 41.1126 -35.4949 -1101.26 ENERGY: 1892900 6396.6175 12282.1291 5087.9372 255.6599 -113332.7279 1065.4222 2.5127 0.0000 35138.2581 -53104.1913 307.8596 -88242.4493 -52923.6997 307.9013 -12341.9764 -180.3258 454873.3084 19.3904 19.2307 SMD 1893000 -17.6188 -4.58186 -13.7291 0 -0 61.5368 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1893000 -11489.1 258.509 84.2798 258.509 -11726.9 -182.52 85.6532 -201.324 -12868.4 GPRESSURE: 1893000 835.61 85.873 57.7194 90.2697 613.656 -282.57 272.308 -284.605 -776.096 PRESSAVG: 1893000 611.66 53.2854 139.131 53.2854 549.462 -11.1417 142.795 -26.895 -1199.82 GPRESSAVG: 1893000 615.218 48.4039 131.228 62.668 550.582 -8.26664 133.898 -20.4844 -1197.71 TIMING: 1893000 CPU: 14533.4, 0.022906/step Wall: 14533.4, 0.022906/step, 34.1427 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1893000 6247.2763 12325.2964 5023.3560 246.4645 -113394.2275 1105.9234 1.1500 0.0000 35296.6176 -53148.1434 309.2470 -88444.7610 -52966.2342 308.8264 -12028.1106 224.3902 455085.6317 -12.9006 -10.6358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1893000 WRITING COORDINATES TO DCD FILE AT STEP 1893000 WRITING COORDINATES TO RESTART FILE AT STEP 1893000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1893000 FINISHED WRITING RESTART VELOCITIES SMD 1893100 -17.8739 -5.2519 -13.9114 0 -0 124.502 PRESSURE: 1893100 -12120.5 5.12423 -159.787 5.12423 -12124.9 51.1339 -159.405 36.2771 -13505.9 GPRESSURE: 1893100 217.338 -125.494 -44.0884 -48.4036 -133.024 -224.188 -37.2272 -25.7397 -1475.06 PRESSAVG: 1893100 606.083 27.4675 71.1839 27.4675 530.74 -68.5436 72.4023 -86.3332 -1100.74 GPRESSAVG: 1893100 595.057 34.9282 77.339 21.1618 525.31 -66.2946 64.5423 -91.3628 -1102.21 ENERGY: 1893100 6344.8249 12281.1896 5007.2436 234.3378 -113214.0795 1176.4715 2.1852 0.0000 35034.6606 -53133.1663 306.9519 -88167.8269 -52946.9465 308.7801 -12583.7439 -463.5836 455231.1969 12.0277 6.0518 SMD 1893200 -17.1118 -4.86444 -13.4398 0 0 -39.67 PRESSURE: 1893200 -11871.1 -133.561 -28.3575 -133.561 -11117.8 -113.375 -23.5559 -121.256 -13640.1 GPRESSURE: 1893200 660.049 -66.2902 -13.3215 -119.418 825.906 -2.8193 189.851 -31.31 -1320.05 PRESSAVG: 1893200 668.502 18.597 68.0491 18.597 523.886 -70.5624 72.5959 -80.2466 -1207.5 GPRESSAVG: 1893200 681.354 10.138 72.0157 26.9368 522.238 -73.3415 81.3862 -64.5121 -1204.06 ENERGY: 1893200 6467.1331 12247.2130 5075.6835 232.6514 -113511.9304 1142.2077 2.3579 0.0000 35235.8649 -53108.8189 308.7147 -88344.6837 -52929.8714 309.6727 -12209.6567 55.3000 454816.7188 -5.0390 -0.1553 SMD 1893300 -16.4822 -4.5617 -12.5748 0 0 -340.503 PRESSURE: 1893300 -11734.6 -135.512 -100.181 -135.512 -11884.3 -73.3 -91.8128 -96.3952 -13497.7 GPRESSURE: 1893300 338.634 -71.6101 107.853 -137.544 370.316 -62.4058 24.7575 -119.343 -1397.23 PRESSAVG: 1893300 593.492 24.0353 108.085 24.0353 602.201 -14.2731 115 -30.3231 -1135.23 GPRESSAVG: 1893300 591.721 23.6522 100.001 31.9461 603.407 -8.12272 120.9 -42.1659 -1134.54 ENERGY: 1893300 6379.8637 12369.4493 5011.0045 237.6789 -113576.3798 1129.2608 2.8358 0.0000 35409.9141 -53036.3727 310.2396 -88446.2868 -52846.7628 309.8886 -12372.2223 -229.4266 454985.4134 20.1540 20.1953 SMD 1893400 -16.1615 -4.98019 -12.6819 0 0 -303.652 PRESSURE: 1893400 -11673.1 407.409 -3.43229 407.409 -12370 -174.677 7.77339 -198.443 -13874.9 GPRESSURE: 1893400 603.683 232.34 92.4081 118.704 360.875 152.672 254.252 -102.153 -1566.98 PRESSAVG: 1893400 605.029 105.693 112.724 105.693 552.509 -57.7069 121.219 -81.3352 -1179.45 GPRESSAVG: 1893400 601.422 103.956 119.695 95.7682 547.935 -63.8957 111.026 -83.5004 -1184.36 ENERGY: 1893400 6430.1977 12318.2228 5017.1799 258.1188 -113566.6708 1305.0850 2.9009 0.0000 35201.9083 -53033.0573 308.4172 -88234.9655 -52849.3696 310.1781 -12639.3405 -200.8078 455975.3232 -7.3041 -11.6661 SMD 1893500 -16.4662 -4.48571 -12.4625 0 0 -380.233 PRESSURE: 1893500 -11324.3 129.898 488.578 129.898 -11712 -192.004 501.612 -216.484 -13047.3 GPRESSURE: 1893500 1202.84 94.9675 409.429 108.655 661.69 41.9033 449.766 -22.0739 -746.58 PRESSAVG: 1893500 659.259 121.617 163.538 121.617 660.249 -22.5989 175.358 -44.0502 -1191.76 GPRESSAVG: 1893500 663.447 116.889 152.898 104.537 658.951 -25.6872 178.134 -39.6528 -1186.87 ENERGY: 1893500 6365.0883 12254.8523 4965.7878 255.2595 -113784.1275 1523.8335 3.5965 0.0000 35352.6246 -53063.0850 309.7377 -88415.7096 -52877.9946 309.3243 -12027.8728 372.6495 455706.5136 42.5822 45.1744 SMD 1893600 -16.7013 -4.3712 -12.7785 0 0 -270.783 PRESSURE: 1893600 -11344.9 481.014 204.51 481.014 -11609.2 -366.757 216.597 -395.334 -12915.7 GPRESSURE: 1893600 684.802 212.679 144.524 311.473 527.427 -292.182 159.577 -298.292 -1089.84 PRESSAVG: 1893600 593.592 179.179 186.758 179.179 554.367 -10.6931 201.934 -37.6533 -1250.25 GPRESSAVG: 1893600 591.684 180.84 184.862 185.186 552.626 -9.0339 202.248 -34.4699 -1250.84 ENERGY: 1893600 6317.7888 12347.4430 5040.3091 256.9672 -113692.6742 1428.3057 2.8035 0.0000 35238.3118 -53060.7451 308.7362 -88299.0569 -52867.4669 309.6538 -11956.6043 40.7974 455931.5011 -34.0967 -35.5100 SMD 1893700 -16.5813 -4.57104 -12.7684 0 0 -274.654 PRESSURE: 1893700 -11674.8 402.497 200.911 402.497 -11669.8 -93.4253 211.227 -106.945 -13175.9 GPRESSURE: 1893700 600.969 280.188 117.667 95.7863 629.465 -46.38 221.289 16.936 -1213.95 PRESSAVG: 1893700 645.251 185.039 121.671 185.039 558.954 -57.6825 133.696 -78.4186 -1220.73 GPRESSAVG: 1893700 643.886 196.86 119.88 186.321 563.546 -61.7416 133.799 -84.1501 -1223.2 ENERGY: 1893700 6474.1339 12292.6427 5059.4964 253.2991 -113748.8995 1376.2229 1.5948 0.0000 35296.4773 -52995.0324 309.2458 -88291.5097 -52809.0176 309.5329 -12173.4859 5.4964 455815.8159 -5.5077 -5.2556 SMD 1893800 -16.2434 -5.52479 -12.7568 0 0 -279.041 PRESSURE: 1893800 -11893.1 247.242 246.394 247.242 -11845 -237.744 263.248 -247.553 -13177.3 GPRESSURE: 1893800 500.239 9.28528 245.56 56.4764 181.523 67.3629 -3.24339 -178.029 -1453.86 PRESSAVG: 1893800 593.389 49.8299 176.34 49.8299 648.789 -106.289 189.728 -119.527 -1222.56 GPRESSAVG: 1893800 601.919 43.1529 178.114 51.5637 642.193 -99.127 186.618 -113.503 -1224.76 ENERGY: 1893800 6332.6144 12383.9030 4952.7108 234.2252 -113351.3992 1140.3506 0.9344 0.0000 35315.2149 -52991.4460 309.4099 -88306.6609 -52799.1325 309.9086 -12305.1026 -257.3647 457002.3014 6.5388 6.4521 SMD 1893900 -15.9961 -5.264 -13.0158 0 0 -189.41 PRESSURE: 1893900 -12215.2 304.441 414.316 304.441 -11907.6 21.4443 424.511 14.0693 -13122.4 GPRESSURE: 1893900 223.987 35.7198 371.781 -22.8277 451.399 123.254 553.789 -51.6438 -1426.87 PRESSAVG: 1893900 592.416 23.061 225.859 23.061 557.974 -90.8774 240.592 -100.07 -1227.14 GPRESSAVG: 1893900 598.736 18.8522 227.802 19.1277 562.4 -87.9064 246.515 -97.594 -1225.43 ENERGY: 1893900 6445.1666 12309.4986 5000.0944 237.9875 -113375.6185 1183.0207 0.3591 0.0000 35234.2396 -52965.2520 308.7005 -88199.4916 -52778.6152 309.8544 -12415.0618 -250.4957 456232.4661 -25.5837 -21.4303 SMD 1894000 -16.6049 -4.71029 -13.0434 0 0 -180.143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1894000 WRITING COORDINATES TO RESTART FILE AT STEP 1894000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1894000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1894000 -11669 159.05 238.339 159.05 -11550.2 -40.4386 248.745 -57.7767 -13069.1 GPRESSURE: 1894000 930.864 -24.9902 190.789 3.9477 1010.28 4.0428 128.64 25.2801 -760.523 PRESSAVG: 1894000 538.41 -46.909 100.767 -46.909 594.772 -105.271 108.591 -116.465 -1232.75 GPRESSAVG: 1894000 525.76 -46.5468 97.5048 -42.4266 599.552 -116.199 112.395 -117.299 -1228.44 TIMING: 1894000 CPU: 14556.4, 0.023012/step Wall: 14556.4, 0.023012/step, 34.2942 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1894000 6365.7373 12355.1235 4997.8718 223.7385 -113358.3617 1163.2930 1.0727 0.0000 35309.1109 -52942.4139 309.3565 -88251.5249 -52756.1251 309.8487 -12096.0954 393.5409 456696.5105 -33.1878 -34.3753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1894000 SMD 1894100 -17.0984 -4.44844 -13.0364 0 0 -182.943 PRESSURE: 1894100 -12109.2 -82.0235 -35.3564 -82.0235 -12116 79.4227 -22.1546 62.7986 -13399.1 GPRESSURE: 1894100 436.031 -35.2792 -43.5125 -173.7 70.8394 123.103 -10.9788 88.0495 -1187.99 PRESSAVG: 1894100 539.383 42.5916 162.538 42.5916 708.15 -82.847 175.403 -102.115 -1201.09 GPRESSAVG: 1894100 539.712 52.7894 170.003 43.7202 704.629 -75.4023 175.022 -101.26 -1210.12 ENERGY: 1894100 6417.4728 12137.5065 4973.4453 256.1670 -113520.8735 1306.4786 1.1242 0.0000 35410.1543 -53018.5248 310.2417 -88428.6791 -52827.8451 310.0856 -12541.4203 -227.0397 455445.0898 15.4807 11.4086 SMD 1894200 -17.2228 -4.24299 -13.376 0 0 -65.3268 PRESSURE: 1894200 -11451.8 -121.087 -127.305 -121.087 -11390.1 -77.6509 -107.975 -100.751 -13210.8 GPRESSURE: 1894200 865.325 56.3012 -250.686 -6.15757 711.32 -7.34126 -153.639 70.7067 -1204.56 PRESSAVG: 1894200 647.682 -59.0523 155.418 -59.0523 552.843 -31.8296 172.17 -52.7737 -1158.84 GPRESSAVG: 1894200 651.102 -58.7215 154.975 -63.7271 550.616 -24.1853 159.536 -66.4712 -1154.18 ENERGY: 1894200 6397.2488 12140.0169 5029.8652 265.2332 -113460.3725 1232.7602 2.9687 0.0000 35328.1536 -53064.1259 309.5233 -88392.2795 -52876.9586 309.0646 -12017.5941 124.0299 455358.0244 13.8951 15.8457 SMD 1894300 -17.2845 -4.18404 -13.8193 0 -0 88.3266 PRESSURE: 1894300 -11542.7 -39.2491 -185.71 -39.2491 -11504.4 -133.281 -179.378 -156.438 -13281.1 GPRESSURE: 1894300 800.654 -98.7307 -41.7209 254.836 869.148 27.0677 -113.411 -54.4332 -1096.43 PRESSAVG: 1894300 594.354 68.7837 52.0188 68.7837 594.623 -28.696 65.5315 -49.4188 -1237.03 GPRESSAVG: 1894300 596.943 69.1532 50.8605 69.3022 602.491 -37.775 75.7169 -39.5221 -1242.32 ENERGY: 1894300 6423.3954 12285.8920 4984.3352 261.1508 -113649.2635 1293.8637 1.5858 0.0000 35236.6067 -53162.4339 308.7212 -88399.0406 -52975.1802 308.8953 -12109.4282 191.1236 455220.0070 -16.0175 -14.2941 SMD 1894400 -16.9249 -4.3816 -13.8092 0 -0 84.4974 PRESSURE: 1894400 -12048.5 -232.341 53.933 -232.341 -11602.7 -172.401 53.9671 -193.693 -13321.2 GPRESSURE: 1894400 257.637 -164.072 29.3536 -239.406 303.744 -194.122 101.444 -189.031 -1458.72 PRESSAVG: 1894400 481.997 -5.57898 154.994 -5.57898 617.951 -10.22 158.656 -30.8259 -1184.71 GPRESSAVG: 1894400 477.874 -13.781 148.78 -0.848826 623.818 -11.8085 151.996 -32.6578 -1184.48 ENERGY: 1894400 6527.8581 12292.2948 4946.7312 251.6674 -113250.5120 961.3205 1.8549 0.0000 35115.6408 -53153.1445 307.6614 -88268.7853 -52976.2885 308.8314 -12324.1426 -299.1143 456748.6304 -28.2525 -27.5958 SMD 1894500 -17.4036 -4.24556 -13.3165 0 0 -87.0182 PRESSURE: 1894500 -11628.1 -77.6913 225.433 -77.6913 -11556.1 -218.433 234.811 -249.404 -12847.5 GPRESSURE: 1894500 469.77 75.4768 344.968 -15.8727 731.781 -118.021 183.836 -172.628 -1152.91 PRESSAVG: 1894500 542.679 -45.7047 135.164 -45.7047 544.177 -38.2401 140.073 -70.6246 -1126.15 GPRESSAVG: 1894500 543.51 -42.4199 145.308 -53.1095 535.486 -45.3688 137.933 -69.906 -1120.47 ENERGY: 1894500 6458.1208 12301.4257 4923.1981 249.5382 -113016.7909 919.8081 2.5942 0.0000 35027.5542 -53134.5516 306.8896 -88162.1058 -52949.1221 308.5753 -12010.5832 16.2151 457137.9827 -13.0984 -13.8239 SMD 1894600 -17.2098 -4.00797 -12.9934 0 0 -199.62 PRESSURE: 1894600 -12049.6 -179.637 72.8477 -179.637 -11750.8 -223.907 83.9858 -244.357 -13572.4 GPRESSURE: 1894600 466.299 59.4351 -25.4436 109.433 830.088 67.4602 191.369 -33.0246 -1502.39 PRESSAVG: 1894600 611.698 -17.7214 144.341 -17.7214 549.969 -80.4595 154.265 -108.256 -1262.88 GPRESSAVG: 1894600 608.752 -14.2721 136.561 -2.73208 557.145 -63.3884 159.917 -116.728 -1266.29 ENERGY: 1894600 6427.9998 12270.8093 5006.3855 243.8999 -113384.4494 1179.5862 1.2967 0.0000 35105.6442 -53148.8278 307.5738 -88254.4720 -52959.4107 307.6902 -12457.5784 -68.6695 455700.0114 -33.7376 -33.4657 SMD 1894700 -16.7797 -3.74122 -13.4399 0 0 -44.8497 PRESSURE: 1894700 -11634.2 -148.577 520.367 -148.577 -11724.3 -47.8125 526.882 -64.1677 -13497 GPRESSURE: 1894700 531.525 58.481 270.522 -60.2283 767.041 74.6472 208.317 8.13681 -1175.39 PRESSAVG: 1894700 594.355 -60.4063 154.671 -60.4063 709.765 76.1042 163.903 57.7814 -1353.56 GPRESSAVG: 1894700 596.986 -65.1451 154.08 -63.9235 706.621 68.6343 166.156 68.8664 -1354.77 ENERGY: 1894700 6366.1431 12261.3594 5091.6702 233.1960 -113463.2746 1146.0648 0.9650 0.0000 35238.1765 -53125.6997 308.7350 -88363.8762 -52938.6290 308.9570 -12285.1796 41.0596 455482.4389 -16.4793 -17.0546 SMD 1894800 -16.2841 -4.03535 -13.1614 0 0 -141.931 PRESSURE: 1894800 -11575.6 -156.956 457.937 -156.956 -11906.3 -202.153 471.661 -221.941 -13666.4 GPRESSURE: 1894800 395.166 -119.184 174.725 110.044 405.113 -210.901 444.766 -128.368 -1285.98 PRESSAVG: 1894800 596.622 73.925 250.608 73.925 741.514 -56.0382 261.418 -74.7651 -1300.36 GPRESSAVG: 1894800 591.135 72.887 251.949 62.9187 733.551 -53.4282 249.169 -79.9544 -1291.09 ENERGY: 1894800 6592.2930 12335.9193 5038.4742 257.6662 -113644.2232 1292.3507 1.7238 0.0000 35055.5300 -53070.2659 307.1348 -88125.7959 -52890.1696 308.8084 -12382.7538 -161.8997 454806.5006 12.5918 11.1998 SMD 1894900 -17.1924 -4.5553 -13.0586 0 0 -177.999 PRESSURE: 1894900 -11158.7 262.947 462.54 262.947 -12104.4 -98.1324 471.309 -121.159 -13657.4 GPRESSURE: 1894900 816.857 225.943 321.241 104.161 418.154 -99.0587 377.46 -46.0148 -1352.35 PRESSAVG: 1894900 709.798 66.4234 165.302 66.4234 619.569 -79.4977 176.845 -101.56 -1323.65 GPRESSAVG: 1894900 712.733 67.2722 179.847 67.4246 616.727 -95.1126 177.939 -95.2891 -1320.28 ENERGY: 1894900 6384.9153 12176.6921 5031.6928 244.0633 -113299.4100 1040.5690 2.6612 0.0000 35242.5396 -53176.2768 308.7732 -88418.8163 -52986.4293 308.7270 -12306.8381 -39.1144 454283.2145 1.9057 3.0606 SMD 1895000 -17.2224 -4.18372 -13.5278 0 0 -15.3578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1895000 -11726 33.8932 530.367 33.8932 -11090.5 -180.817 537.482 -207.006 -13199.2 GPRESSURE: 1895000 788.333 -104.627 493.102 -172.643 784.894 -201.248 411.606 -48.97 -1103.15 PRESSAVG: 1895000 572.436 113.978 182.51 113.978 635.499 -14.1118 187.793 -36.8562 -1295.04 GPRESSAVG: 1895000 574 106.369 178.637 122.581 639.319 -1.83337 194.962 -44.1259 -1299.15 TIMING: 1895000 CPU: 14579.3, 0.0229214/step Wall: 14579.3, 0.0229214/step, 34.1529 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1895000 6350.6931 12224.8716 5015.8802 239.8403 -113168.2281 974.1786 2.5984 0.0000 35235.2005 -53124.9655 308.7089 -88360.1660 -52933.2204 308.5654 -12005.2416 156.6934 455099.3307 -29.0345 -28.6108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1895000 WRITING COORDINATES TO DCD FILE AT STEP 1895000 WRITING COORDINATES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART VELOCITIES SMD 1895100 -17.222 -4.50825 -13.9739 0 -0 139.262 PRESSURE: 1895100 -12256.6 240.876 224.05 240.876 -11262.1 -190.458 235.162 -215.737 -13408.5 GPRESSURE: 1895100 365.412 81.8719 224.742 288.433 883.765 3.03569 105.768 36.5067 -1316.97 PRESSAVG: 1895100 507.219 84.0817 147.216 84.0817 755.653 5.91523 158.243 -18.6571 -1285.23 GPRESSAVG: 1895100 512.733 95.9995 142.426 79.8766 760.264 3.70494 157.629 -11.7481 -1293.04 ENERGY: 1895100 6380.6506 12192.4191 4958.2239 244.5796 -113200.3061 1104.9113 2.8879 0.0000 35156.6011 -53160.0326 308.0203 -88316.6337 -52973.3748 307.8723 -12309.0406 -22.5959 455268.1656 -7.4526 -6.6796 SMD 1895200 -16.8825 -3.98998 -13.5962 0 -0 7.70873 PRESSURE: 1895200 -11963 202.647 -239.183 202.647 -11851 3.77127 -234.181 -18.8864 -13376.8 GPRESSURE: 1895200 361.017 229.923 80.792 -69.2073 478.266 130.968 10.6088 80.0413 -1433.65 PRESSAVG: 1895200 584.694 22.5822 75.5604 22.5822 647.613 -9.99708 82.9059 -34.0116 -1184.69 GPRESSAVG: 1895200 581.855 14.0196 88.5187 20.3624 642.773 0.216864 81.2321 -37.3133 -1183.75 ENERGY: 1895200 6402.1632 12255.0352 5023.1139 244.0144 -113486.4789 1150.4493 2.0280 0.0000 35194.9929 -53214.6821 308.3566 -88409.6750 -53028.9381 308.3257 -12396.9506 -198.1215 456342.7060 15.8722 13.6256 LDB: ============= START OF LOAD BALANCING ============== 14591.6 LDB: ============== END OF LOAD BALANCING =============== 14591.6 SMD 1895300 -17.0724 -3.67137 -13.7383 0 -0 56.7341 PRESSURE: 1895300 -11569.9 -105.625 -141.266 -105.625 -11713.7 313.78 -138.232 301.956 -12819.5 GPRESSURE: 1895300 842.543 -85.2997 -11.6175 -245.784 766.83 15.843 66.2731 234.774 -827.668 PRESSAVG: 1895300 693.795 19.0964 104.436 19.0964 595.441 115.907 109.365 98.5873 -1174.29 GPRESSAVG: 1895300 690.78 24.9245 94.2576 22.9031 607.266 104.505 113.158 99.0976 -1182.75 ENERGY: 1895300 6425.3756 12204.9657 5000.5686 241.4074 -113852.7803 1433.6718 1.2154 0.0000 35318.8622 -53226.7135 309.4419 -88545.5758 -53043.4730 308.9087 -12034.3726 260.5684 454802.2418 38.3144 38.4313 LDB: ============= START OF LOAD BALANCING ============== 14593.9 LDB: TIME 14593.9 LOAD: AVG 1.50281 MAX 1.53712 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22062 LDB: TIME 14593.9 LOAD: AVG 1.50281 MAX 1.53712 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22062 LDB: ============== END OF LOAD BALANCING =============== 14593.9 SMD 1895400 -17.0814 -3.73301 -13.5653 0 0 -3.72131 PRESSURE: 1895400 -11920 30.5148 40.5625 30.5148 -12575.1 336.623 47.888 332.17 -13765.2 GPRESSURE: 1895400 427.354 13.1406 119.587 70.7646 -105.197 228.141 -47.3438 341.039 -1482.66 PRESSAVG: 1895400 611.522 -0.583442 16.0642 -0.583442 544.293 161.021 20.8685 154.337 -1133.52 GPRESSAVG: 1895400 607.427 4.73753 7.97076 -3.02637 532.989 156.935 20.6591 157.106 -1124.69 ENERGY: 1895400 6480.5134 12130.9183 5019.6254 239.4537 -113453.8594 1110.3965 0.9513 0.0000 35293.0000 -53179.0008 309.2153 -88472.0007 -52989.2624 309.4827 -12753.4580 -386.8361 456072.5605 7.4318 5.2414 SMD 1895500 -16.8339 -3.67185 -13.7029 0 -0 43.7371 PRESSURE: 1895500 -10680 134.164 -102.592 134.164 -11133.2 57.2458 -97.8632 52.8918 -13280.8 GPRESSURE: 1895500 1318.68 4.11548 -73.345 -30.6026 905.928 303.743 -23.7108 159.108 -860.51 PRESSAVG: 1895500 668.439 -14.6932 115.716 -14.6932 562.34 74.954 123.331 67.6382 -1238.49 GPRESSAVG: 1895500 667.577 -19.9588 120.252 -10.9905 559.584 80.0923 123.837 64.411 -1234.11 ENERGY: 1895500 6449.0669 12276.1682 5003.5243 231.8484 -113874.3732 1499.7988 1.9551 0.0000 35229.7210 -53182.2904 308.6609 -88412.0114 -53000.8731 309.6610 -11698.0024 454.7005 455083.1704 -2.5701 -2.3146 SMD 1895600 -16.5369 -4.07031 -13.2847 0 0 -101.876 PRESSURE: 1895600 -11703.1 143.015 -154.264 143.015 -11863.6 72.5794 -147.882 62.3145 -13825.4 GPRESSURE: 1895600 198.04 90.0316 -86.3292 -25.3419 -80.6259 -4.33902 -187.695 -138.126 -1722.69 PRESSAVG: 1895600 717.511 -1.09944 79.3285 -1.09944 614.866 22.4291 86.6041 19.7693 -1275.66 GPRESSAVG: 1895600 719.453 -3.21781 82.9023 -1.9423 618.433 16.0023 88.8502 23.0865 -1278.85 ENERGY: 1895600 6390.7479 12272.4254 4948.8124 242.1697 -113420.4526 1122.5576 1.4931 0.0000 35303.8039 -53138.4425 309.3100 -88442.2464 -52957.0605 309.7631 -12464.0244 -535.0927 456945.3318 18.9067 19.6792 SMD 1895700 -16.7414 -4.04862 -13.0378 0 0 -188.021 PRESSURE: 1895700 -10785.1 34.853 108.194 34.853 -11423.7 132.196 114.038 115.475 -12730.2 GPRESSURE: 1895700 1064.31 -178.044 -51.2936 -71.698 675.501 -100.522 -72.4942 7.76386 -739.145 PRESSAVG: 1895700 694.368 78.1651 5.38492 78.1651 544.634 3.42763 10.7716 -5.42618 -1211.43 GPRESSAVG: 1895700 705.785 74.708 -6.68108 67.5892 557.512 11.2616 9.88728 -10.9197 -1213.69 ENERGY: 1895700 6356.1366 12388.4144 4948.7958 253.7504 -113428.5827 1234.5208 1.3941 0.0000 35181.4556 -53064.1150 308.2380 -88245.5706 -52870.5488 308.3621 -11646.3382 333.5559 456227.0671 9.1921 16.5342 SMD 1895800 -16.9883 -4.45532 -13.5472 0 0 -11.4094 PRESSURE: 1895800 -11531.6 -228.039 85.7265 -228.039 -11780.5 182.94 93.4312 176.212 -13365.8 GPRESSURE: 1895800 625.699 -167.856 33.1962 -50.0739 435.042 104.994 178.786 281.467 -1294.68 PRESSAVG: 1895800 632.517 -78.4446 89.3606 -78.4446 494.121 139 95.2523 127.279 -1148.32 GPRESSAVG: 1895800 629.291 -72.9734 99.8644 -59.6181 484.02 126.405 94.2408 121.83 -1146.82 ENERGY: 1895800 6356.4586 12170.3860 4982.9068 247.7579 -113183.4474 1123.2892 0.6382 0.0000 35268.6891 -53033.3217 309.0023 -88302.0108 -52844.4372 309.6645 -12225.9960 -77.9813 456493.9043 -7.2262 -11.1690 SMD 1895900 -17.2062 -4.5707 -13.6859 0 -0 36.4407 PRESSURE: 1895900 -11206.2 -41.8331 214.84 -41.8331 -11893.5 -37.9011 222.314 -50.2711 -13524 GPRESSURE: 1895900 1126.13 27.6832 19.8971 -252.58 597.891 138.317 103.878 66.2362 -1302.17 PRESSAVG: 1895900 704.067 41.9631 74.2796 41.9631 543.9 59.471 81.6113 50.4371 -1308.73 GPRESSAVG: 1895900 703.834 38.2633 71.3751 36.8017 545.101 70.2102 86.408 62.6635 -1307.79 ENERGY: 1895900 6489.5257 12176.2410 4970.7523 236.7082 -113819.7165 1490.8277 0.9146 0.0000 35356.7727 -53097.9743 309.7741 -88454.7470 -52908.2648 309.4648 -12207.9265 140.6166 453731.7646 -20.2533 -19.6189 SMD 1896000 -17.364 -4.40969 -13.4108 0 0 -59.4651 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1896000 -11863.6 -45.5528 274.564 -45.5528 -11714.3 315.95 282.423 291.999 -13458.5 GPRESSURE: 1896000 473.318 -67.0995 259.116 79.3874 545.941 191.927 24.3318 245.344 -1195.47 PRESSAVG: 1896000 840.599 -45.663 106.052 -45.663 529.914 156.701 111.681 140.177 -1247.34 GPRESSAVG: 1896000 838.477 -40.5841 111.807 -48.1374 531.242 149.999 108.948 135.253 -1243.51 TIMING: 1896000 CPU: 14602.4, 0.023028/step Wall: 14602.4, 0.023028/step, 34.3053 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1896000 6472.9892 12282.5264 4970.4441 247.2503 -113549.4096 1311.7046 1.6435 0.0000 35292.6364 -52970.2150 309.2121 -88262.8514 -52785.0261 310.1220 -12345.4741 -58.7373 454531.7221 41.0580 42.0686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1896000 WRITING COORDINATES TO DCD FILE AT STEP 1896000 WRITING COORDINATES TO RESTART FILE AT STEP 1896000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1896000 FINISHED WRITING RESTART VELOCITIES SMD 1896100 -17.1138 -4.23973 -13.2297 0 0 -122.75 PRESSURE: 1896100 -11722.5 46.2305 35.6459 46.2305 -11573.7 114.196 42.9433 81.812 -13838.5 GPRESSURE: 1896100 575.586 136.274 235.833 178.145 661.358 -115.795 79.0107 -30.3498 -1683.36 PRESSAVG: 1896100 729.669 84.8787 117.52 84.8787 468.3 48.5196 126.058 17.1324 -1220.54 GPRESSAVG: 1896100 723.248 87.9266 119.96 75.0403 473.56 55.2082 121.307 22.4395 -1225.49 ENERGY: 1896100 6467.0452 12364.6974 4996.0354 243.6973 -113425.1560 1271.9681 2.6842 0.0000 35188.2829 -52890.7456 308.2978 -88079.0285 -52704.0859 309.9946 -12378.2624 -148.8038 454482.7282 -7.5242 -9.5603 SMD 1896200 -16.6306 -4.45146 -13.5184 0 0 -22.7934 PRESSURE: 1896200 -11391.7 -16.0324 -181.603 -16.0324 -11746.4 60.2937 -172.748 32.579 -13655.2 GPRESSURE: 1896200 840.961 98.8417 -102.811 144.878 809.067 92.8968 -83.562 7.58592 -1146.13 PRESSAVG: 1896200 753.636 -56.5689 68.2873 -56.5689 518.994 64.6918 74.2531 33.8439 -1292.82 GPRESSAVG: 1896200 754.569 -59.2185 65.0005 -50.43 508.606 60.6631 80.5298 33.4023 -1292.78 ENERGY: 1896200 6454.6905 12292.5929 5018.6462 231.8069 -113239.6841 948.5568 3.7996 0.0000 35401.3008 -52888.2905 310.1642 -88289.5913 -52705.7551 310.0643 -12264.4275 167.9673 455372.2020 -6.7303 -9.8667 SMD 1896300 -16.7007 -4.65403 -13.5518 0 0 -11.5289 PRESSURE: 1896300 -11707.6 -41.5904 66.5829 -41.5904 -12242.3 46.4675 73.9632 22.8113 -13439.1 GPRESSURE: 1896300 322.143 142.377 103.862 26.6772 173.291 227.286 -177.006 -25.3084 -1283.93 PRESSAVG: 1896300 704.658 0.219645 16.4331 0.219646 579.169 165.593 24.3468 141.701 -1322.55 GPRESSAVG: 1896300 705.205 12.6613 4.80333 4.68353 575.719 177.254 21.8416 141.387 -1312.5 ENERGY: 1896300 6464.0116 12355.1939 5001.7946 251.3131 -113213.3129 1005.5400 2.7553 0.0000 35096.2988 -53036.4055 307.4919 -88132.7043 -52849.1741 308.8328 -12462.9874 -262.8335 455272.4321 -12.9071 -10.5252 SMD 1896400 -16.5524 -4.60531 -13.566 0 0 -6.9609 PRESSURE: 1896400 -11094.4 -59.8325 278.826 -59.8325 -11320.8 412.449 286.025 377.743 -13286.2 GPRESSURE: 1896400 988.258 122.866 235.39 32.0775 1018.49 239.086 261.914 222.708 -1008.34 PRESSAVG: 1896400 712.343 94.8771 149.119 94.8771 599.304 137.68 156.48 107.081 -1245.88 GPRESSAVG: 1896400 711.407 84.755 157.194 99.5119 602.969 132.614 152.785 98.4947 -1250.45 ENERGY: 1896400 6370.5329 12416.9753 4997.8685 250.5237 -113519.4399 1290.1888 3.7186 0.0000 35140.4084 -53049.2238 307.8784 -88189.6321 -52866.0924 309.0205 -11900.4454 332.8041 454127.2331 21.9214 21.3079 SMD 1896500 -16.6044 -4.06894 -13.4777 0 0 -37.9826 PRESSURE: 1896500 -11573.2 -347.643 -136.326 -347.643 -11803.9 -69.6583 -135.107 -104.695 -13686.3 GPRESSURE: 1896500 440.677 -201.262 202.308 -220.554 306.836 -96.8096 88.6094 4.48083 -1575.13 PRESSAVG: 1896500 767.595 8.47403 95.0976 8.47403 546.93 106.537 98.5569 72.497 -1186.53 GPRESSAVG: 1896500 765.941 10.7897 95.7319 5.80036 543.652 103.929 100.545 83.7911 -1192.01 ENERGY: 1896500 6413.1844 12340.6775 5017.0138 253.4640 -113376.0307 1139.0776 2.9260 0.0000 35183.0003 -53026.6872 308.2516 -88209.6875 -52842.7235 309.7337 -12354.4578 -275.8719 454302.8189 42.6656 39.1956 SMD 1896600 -17.3611 -3.57817 -13.555 0 0 -11.4634 PRESSURE: 1896600 -11085.9 2.59857 33.3286 2.59857 -11544.2 204.143 32.7692 172.512 -13561.5 GPRESSURE: 1896600 918.712 22.7029 40.196 132.756 492.143 83.0128 51.5764 89.118 -1219.79 PRESSAVG: 1896600 773.838 39.4611 36.8851 39.4611 549.812 215.546 36.9379 180.279 -1350.22 GPRESSAVG: 1896600 781.108 26.7174 28.0182 27.6167 547.845 210.482 29.7465 171.181 -1348.5 ENERGY: 1896600 6340.3224 12194.5284 5030.2003 276.5548 -113627.5206 1296.3698 2.4558 0.0000 35555.1478 -52931.9411 311.5121 -88487.0890 -52741.6794 309.2101 -12063.8591 63.6882 453850.5341 -8.8586 -6.5153 SMD 1896700 -17.1737 -3.85722 -12.9737 0 0 -213.75 PRESSURE: 1896700 -11618.1 -371.496 72.7787 -371.496 -12013.4 186.175 76.2157 161.459 -13093.8 GPRESSURE: 1896700 582.308 -125.228 -87.4376 -202.543 272.594 148.958 -32.5979 -56.9935 -925.425 PRESSAVG: 1896700 704.813 56.091 106.755 56.091 558.092 177.509 109.39 149.849 -1150.39 GPRESSAVG: 1896700 702.891 62.5408 110.072 66.0218 565.005 170.944 120.035 156.656 -1151.9 ENERGY: 1896700 6384.6862 12286.1395 5046.4112 261.2985 -113695.8027 1185.4096 1.1029 0.0000 35523.6309 -53007.1240 311.2360 -88530.7549 -52816.2518 310.0083 -12241.7724 -23.5077 454034.3982 37.5063 38.6653 SMD 1896800 -16.5388 -4.11816 -12.6934 0 0 -311.49 PRESSURE: 1896800 -11939.3 338.476 456.172 338.476 -11760 146.937 462.441 114.708 -13475.3 GPRESSURE: 1896800 465.172 138.574 413.222 242.365 528.645 119.021 199.256 95.8205 -1315.6 PRESSAVG: 1896800 711.048 108.128 143.295 108.128 500.873 90.462 150.178 60.0788 -1187.08 GPRESSAVG: 1896800 716.289 113.848 143.879 100.625 499.33 105.433 140.852 59.7825 -1188.35 ENERGY: 1896800 6560.7830 12221.8607 5082.4608 259.8157 -113543.5976 1130.7950 1.9003 0.0000 35243.8684 -53042.1136 308.7849 -88285.9819 -52860.9399 309.3177 -12391.4954 -107.2609 454190.5886 8.2798 9.0881 SMD 1896900 -16.2148 -4.30623 -13.0392 0 0 -191.682 PRESSURE: 1896900 -11783.1 -3.80355 126.399 -3.80355 -11475.1 102.979 127.042 76.0736 -13704.6 GPRESSURE: 1896900 377.999 75.9506 -20.3059 104.825 729.621 35.5132 70.7195 60.1431 -1315.2 PRESSAVG: 1896900 733.103 51.9643 83.5352 51.9643 577.991 71.7207 88.8734 44.3533 -1336.66 GPRESSAVG: 1896900 726.519 51.1016 96.7742 61.2862 574.631 73.0828 89.1227 45.0895 -1328.84 ENERGY: 1896900 6381.8859 12237.5213 5039.9459 271.6840 -113601.5136 1264.4533 2.1266 0.0000 35253.1432 -53150.7534 308.8661 -88403.8965 -52958.0495 309.1820 -12320.9280 -69.1926 455482.3846 -8.5235 -9.2307 SMD 1897000 -16.8277 -4.49056 -12.7796 0 0 -282.215 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1897000 WRITING COORDINATES TO RESTART FILE AT STEP 1897000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1897000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1897000 -11276.4 53.6561 807.45 53.6561 -11541.2 378.014 807.025 351.715 -13362 GPRESSURE: 1897000 951.921 139.911 393.066 178.053 719.347 214.5 468.949 141.2 -1025.88 PRESSAVG: 1897000 662.36 -77.2391 149.533 -77.2391 533.035 222.769 151.449 196.714 -1228.92 GPRESSAVG: 1897000 662.328 -74.1751 145.036 -80.8157 535.851 217.819 145.905 178.446 -1234.26 TIMING: 1897000 CPU: 14625.4, 0.0230087/step Wall: 14625.4, 0.0230087/step, 34.2702 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1897000 6405.3144 12157.5253 4985.7383 255.7973 -113436.9291 1229.5577 1.8951 0.0000 35254.3172 -53146.7838 308.8764 -88401.1010 -52967.3049 308.4224 -12059.8675 215.1299 456093.3218 -11.1767 -12.0258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1897000 SMD 1897100 -16.9085 -4.23806 -13.1629 0 0 -149.406 PRESSURE: 1897100 -11126.2 -201.657 596.631 -201.657 -11124.7 59.9091 592.58 37.0075 -13018.8 GPRESSURE: 1897100 1101.73 -225.381 433.208 -173.5 843.335 -90.785 484.646 73.3126 -815.385 PRESSAVG: 1897100 803.98 -62.8923 228.289 -62.8923 479.803 97.0348 225.518 70.59 -1287.15 GPRESSAVG: 1897100 804.346 -66.0232 217.139 -57.3872 483.504 89.9754 234.486 84.172 -1292.03 ENERGY: 1897100 6352.6906 12204.1969 5055.1711 251.5725 -113777.7175 1606.9787 2.0323 0.0000 35109.6984 -53195.3769 307.6093 -88305.0753 -53010.5608 308.4672 -11756.5847 376.5587 455211.4465 -1.1221 -1.3930 SMD 1897200 -17.1226 -4.24517 -13.1834 0 0 -142.638 PRESSURE: 1897200 -11490.3 69.7241 4.15026 69.7241 -11820.6 188.508 6.99871 153.573 -13680.1 GPRESSURE: 1897200 579.471 -2.7195 85.5778 -33.2189 277.632 215.649 -161.141 -72.3438 -1647.67 PRESSAVG: 1897200 772.918 -47.0321 259.304 -47.0321 462.217 166.861 258.585 139.397 -1213.73 GPRESSAVG: 1897200 772.481 -56.1986 266.025 -49.8011 455.403 171.648 256.885 131.283 -1209.96 ENERGY: 1897200 6313.4310 12323.1328 5005.2760 258.8195 -113280.6865 1088.5801 2.8825 0.0000 35086.0729 -53202.4917 307.4023 -88288.5646 -53019.2968 308.4391 -12330.3435 -263.5210 456218.7886 7.1340 5.9736 SMD 1897300 -17.2931 -3.90609 -13.3219 0 0 -94.8689 PRESSURE: 1897300 -11654.6 -311.502 -221.884 -311.502 -11632.1 35.1435 -222.149 7.32435 -13475.5 GPRESSURE: 1897300 879.548 -204.775 -197.983 -271.589 891.912 9.16751 -232.875 -78.5397 -1157.62 PRESSAVG: 1897300 808.298 1.98579 140.556 1.98579 511.883 -18.1988 144.285 -48.4104 -1318.65 GPRESSAVG: 1897300 812.704 5.98296 142.02 2.1831 515.225 -14.2599 154.566 -44.6582 -1326.16 ENERGY: 1897300 6445.3949 12206.1666 5064.0122 259.9186 -113907.2003 1465.1441 2.6415 0.0000 35176.7223 -53287.2002 308.1966 -88463.9225 -53104.3087 309.0945 -12254.0667 204.6141 454994.1962 0.5088 0.5890 SMD 1897400 -17.5928 -3.82446 -13.5895 0 0 -2.27041 PRESSURE: 1897400 -11957.8 -105.992 301.191 -105.992 -11725.1 64.2182 309.225 41.3431 -13743.4 GPRESSURE: 1897400 366.015 10.3231 384.275 -144.814 740.067 114.077 267.388 7.96519 -1293.97 PRESSAVG: 1897400 667.389 -29.5804 141.497 -29.5804 589.159 -31.2613 142.526 -55.8369 -1261.68 GPRESSAVG: 1897400 667.278 -18.5169 134.918 -33.6088 590.465 -23.7397 135.363 -59.5431 -1253 ENERGY: 1897400 6351.0592 12417.6049 5077.5817 242.4146 -113841.6375 1173.9989 1.6759 0.0000 35192.4905 -53384.8117 308.3347 -88577.3022 -53187.4261 308.7742 -12475.4328 -62.6285 455379.9536 -1.7100 1.5809 SMD 1897500 -17.2885 -4.33734 -13.4628 0 0 -46.6315 PRESSURE: 1897500 -11651.1 -401.952 -2.53335 -401.952 -11628.7 -281.665 5.40998 -298.071 -13565.7 GPRESSURE: 1897500 624.343 -121.366 -67.5217 -266.093 862.79 -60.0615 147.62 -38.1731 -1484.82 PRESSAVG: 1897500 670.3 -29.0179 181.202 -29.0179 597.784 29.8078 184.966 12.0891 -1330.14 GPRESSAVG: 1897500 671.001 -41.3992 187.08 -33.8432 595.109 24.1714 180.277 18.017 -1328.88 ENERGY: 1897500 6356.8068 12320.4169 5032.0841 257.1783 -113502.4419 1167.5472 1.9098 0.0000 35074.9410 -53291.5578 307.3048 -88366.4988 -53106.7361 308.4117 -12281.8375 0.7702 455364.9908 -20.6860 -20.9242 SMD 1897600 -16.9532 -4.43763 -13.1387 0 0 -159.549 PRESSURE: 1897600 -11109.4 -203.908 -193.617 -203.908 -11595.7 -532.516 -186.677 -554.176 -13219.7 GPRESSURE: 1897600 888.122 -91.4106 -194.755 50.1789 750.789 -214.002 -52.6129 -189.966 -1416.22 PRESSAVG: 1897600 706.303 -73.1401 166.728 -73.1401 666.192 -10.5785 176.433 -29.5259 -1320.97 GPRESSAVG: 1897600 706.08 -62.5628 159.791 -68.7394 661.841 -12.989 175.769 -30.3342 -1326.75 ENERGY: 1897600 6332.0420 12245.8501 5083.0676 248.3901 -113709.7689 1347.6608 1.7667 0.0000 35227.3487 -53223.6430 308.6401 -88450.9917 -53036.8769 308.9572 -11974.8969 74.2318 454986.5943 17.1762 13.7234 SMD 1897700 -16.4399 -4.45371 -13.0209 0 0 -200.838 PRESSURE: 1897700 -11453.6 -69.9905 43.7904 -69.9905 -11486.1 -222.212 55.6952 -251.641 -13299.5 GPRESSURE: 1897700 1041.51 -102.557 109.781 -119.981 900.4 -74.8493 92.9811 -21.7763 -931.84 PRESSAVG: 1897700 752.036 -21.6652 21.9302 -21.6652 558.377 -56.2843 30.626 -81.6848 -1356.87 GPRESSAVG: 1897700 748.807 -16.1723 25.8717 -29.7683 560.805 -59.567 32.1252 -82.2995 -1355.94 ENERGY: 1897700 6395.9778 12181.4465 4978.1205 245.3479 -113761.3997 1454.8180 3.3737 0.0000 35318.2349 -53184.0803 309.4364 -88502.3152 -52992.9134 308.5458 -12079.7287 336.6918 454054.3988 -15.4855 -15.4416 SMD 1897800 -16.3743 -4.46565 -13.4391 0 0 -55.8814 PRESSURE: 1897800 -11835.2 -188.39 198.734 -188.39 -11427.2 -485.068 207.844 -502.581 -12663.4 GPRESSURE: 1897800 793.802 -151.525 83.0107 -82.9698 763.436 -368.639 198.457 -390.936 -925.038 PRESSAVG: 1897800 742.264 -33.4004 101.325 -33.4004 654.699 -134.85 111.438 -157.373 -1362.05 GPRESSAVG: 1897800 741.898 -43.5374 110.673 -24.1668 654.748 -129.909 112.939 -165.165 -1363.92 ENERGY: 1897800 6417.8711 12352.2815 5004.4399 251.3364 -113408.7594 1174.3939 4.6024 0.0000 34945.4341 -53258.4001 306.1702 -88203.8342 -53069.9045 308.4800 -11975.2620 210.7334 454882.0782 11.6373 10.9082 SMD 1897900 -16.6712 -4.41642 -13.2852 0 0 -109.724 PRESSURE: 1897900 -11784.7 -240.113 -363.108 -240.113 -11519 36.5096 -353.951 20.7513 -13475.6 GPRESSURE: 1897900 790.888 23.2921 -94.1568 23.0332 638.559 44.9288 -208.791 -82.6144 -1469.96 PRESSAVG: 1897900 665.486 -34.5638 47.6673 -34.5638 482.768 -116.478 56.4431 -133.52 -1193.56 GPRESSAVG: 1897900 662.979 -35.8986 39.5299 -37.6435 480.724 -118.313 61.7 -135.026 -1195.05 ENERGY: 1897900 6362.9780 12324.8176 4980.4608 251.1406 -113718.1735 1342.5301 2.3281 0.0000 35166.6305 -53287.2878 308.1081 -88453.9182 -53099.7677 308.5502 -12259.7805 -13.5059 454437.7744 -15.1025 -17.1153 SMD 1898000 -16.8327 -4.06865 -13.8955 0 -0 101.971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1898000 -11273.6 -65.9704 -192.73 -65.9704 -11810.3 -151.23 -183.829 -170.222 -13265 GPRESSURE: 1898000 1016.02 6.46395 4.20152 9.0357 465.154 -136.259 47.5393 -206.465 -1060.4 PRESSAVG: 1898000 706.934 9.00534 28.7834 9.00534 616.224 -107.974 39.9738 -122.592 -1264.25 GPRESSAVG: 1898000 708.826 6.07421 31.035 15.1207 620.154 -107.305 32.0333 -109.194 -1268.9 TIMING: 1898000 CPU: 14648.2, 0.0228588/step Wall: 14648.2, 0.0228588/step, 34.0405 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1898000 6368.5292 12268.9230 5045.0936 238.2470 -113610.6015 1197.4971 2.8483 0.0000 35116.5182 -53372.9451 307.6691 -88489.4633 -53187.3179 308.2070 -12116.2991 140.2585 455376.7932 19.6349 20.0276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1898000 WRITING COORDINATES TO DCD FILE AT STEP 1898000 WRITING COORDINATES TO RESTART FILE AT STEP 1898000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1898000 FINISHED WRITING RESTART VELOCITIES SMD 1898100 -16.8315 -4.36723 -13.6578 0 -0 19.0333 PRESSURE: 1898100 -11525.6 99.7134 297.044 99.7134 -11672.6 -470.266 292.059 -495.738 -13746.4 GPRESSURE: 1898100 545.953 -74.1086 228.77 55.7056 624.986 -326.79 252.269 -371.074 -1429.1 PRESSAVG: 1898100 675.867 -19.4576 48.0772 -19.4576 721.468 45.0265 48.6428 20.573 -1358.9 GPRESSAVG: 1898100 674.769 -14.1397 42.6197 -25.9819 713.831 47.7188 52.8866 2.86599 -1353.55 ENERGY: 1898100 6334.5341 12302.7534 4996.6326 256.3302 -113445.7591 1025.0397 3.7953 0.0000 35112.1497 -53414.5241 307.6308 -88526.6738 -53225.5960 307.9647 -12314.8835 -86.0543 455441.2168 12.8116 11.6845 SMD 1898200 -17.2496 -4.49467 -13.3871 0 0 -75.3528 PRESSURE: 1898200 -10892 -106.311 743.085 -106.311 -11044.3 -145.263 742.461 -171.525 -13009.5 GPRESSURE: 1898200 958.93 -9.91835 411.669 80.1304 919.386 78.9297 611.081 -44.2742 -959.079 PRESSAVG: 1898200 580.999 -41.2243 172.329 -41.2243 736.092 -60.4732 170.006 -89.2811 -1312.6 GPRESSAVG: 1898200 583.512 -33.2154 181.4 -38.5488 739.822 -60.8342 167.175 -71.1467 -1310.25 ENERGY: 1898200 6376.7909 12259.3613 4962.4176 257.3613 -113644.2907 1329.6464 4.3132 0.0000 35091.2717 -53363.1283 307.4479 -88454.4000 -53184.3077 308.6648 -11648.5806 306.4121 454347.2533 1.4987 4.3621 SMD 1898300 -17.6062 -4.35427 -13.4537 0 0 -52.5656 PRESSURE: 1898300 -11516.6 -101.673 141.41 -101.673 -11716.1 -140.524 139.393 -151.776 -14021 GPRESSURE: 1898300 280.999 -120.17 55.7191 -208.173 145.462 71.9951 18.9975 132.74 -1966.38 PRESSAVG: 1898300 600.596 -56.1341 50.8989 -56.1341 667.501 12.7589 50.3351 -4.55805 -1345.18 GPRESSAVG: 1898300 604.817 -57.7045 42.2748 -61.2351 668.114 7.45636 61.5061 -0.0745643 -1337.94 ENERGY: 1898300 6424.1033 12274.6628 4984.7887 241.9913 -113401.3008 1025.6631 4.2924 0.0000 35073.8256 -53371.9736 307.2950 -88445.7992 -53190.8706 307.8917 -12417.9023 -513.3054 455078.0835 -25.6946 -21.6705 SMD 1898400 -17.4218 -4.06531 -13.6758 0 -0 24.2625 PRESSURE: 1898400 -11694.2 147.824 198.029 147.824 -11422 -418.942 193.994 -431.198 -13390.1 GPRESSURE: 1898400 738.368 0.426014 16.4648 118.221 829.543 38.8757 189.869 -275.497 -1261.67 PRESSAVG: 1898400 666.069 -3.54728 140.015 -3.54728 596.855 -53.6066 138.855 -64.2289 -1290.48 GPRESSAVG: 1898400 671.231 -13.7222 150.036 5.59437 605.707 -45.3928 132.069 -79.3205 -1297.79 ENERGY: 1898400 6407.8892 12190.5497 4954.4686 242.7297 -113879.8121 1490.6046 3.5410 0.0000 35113.8629 -53476.1665 307.6458 -88590.0293 -53290.2007 308.1758 -12168.7492 102.0805 454682.0689 -9.1856 -6.9493 SMD 1898500 -17.1173 -4.03888 -13.8208 0 -0 74.2843 PRESSURE: 1898500 -11562.6 102.294 -75.3087 102.294 -11521.4 -26.769 -86.5211 -33.1071 -13262 GPRESSURE: 1898500 1174.66 71.0362 -64.829 76.3712 891.375 -38.5198 -29.7648 94.9469 -1118.19 PRESSAVG: 1898500 663.263 -61.411 22.6495 -61.411 637.386 -74.0956 13.765 -82.7718 -1308.53 GPRESSAVG: 1898500 658.891 -53.9326 18.3732 -80.6164 625.947 -76.2369 19.0674 -81.3662 -1306.59 ENERGY: 1898500 6386.9480 12191.8144 5002.3697 262.9868 -114001.3644 1563.3917 2.6981 0.0000 35057.1572 -53533.9984 307.1490 -88591.1557 -53346.1277 307.8421 -12115.3450 315.9484 454827.6954 -2.6281 -7.2496 SMD 1898600 -17.0616 -4.13675 -13.7521 0 -0 50.0706 PRESSURE: 1898600 -11390.4 230.654 -185.21 230.654 -11251.7 -194.522 -187.527 -198.548 -13156.1 GPRESSURE: 1898600 1131.3 116.022 -206.458 147.712 1371.96 -51.5747 -78.3787 -0.643417 -848.051 PRESSAVG: 1898600 758.95 74.969 73.2992 74.969 470.133 76.2385 68.4433 71.7991 -1298.02 GPRESSAVG: 1898600 750.644 61.3344 74.3081 95.0925 480.011 64.7763 54.0606 80.4304 -1298.73 ENERGY: 1898600 6344.1786 12239.5091 4983.9376 220.7012 -113984.0569 1425.7430 2.9516 0.0000 35262.8702 -53504.1656 308.9513 -88767.0358 -53321.9619 308.3320 -11932.7118 551.7344 453019.3531 -22.9791 -22.6906 SMD 1898700 -17.2013 -4.12949 -13.4356 0 0 -60.2362 PRESSURE: 1898700 -11277.3 471.352 -47.8465 471.352 -11801.4 348.739 -40.8666 335.647 -14019.6 GPRESSURE: 1898700 955.232 230.735 -16.7211 166.238 433.768 216.501 30.3158 294.903 -1377.86 PRESSAVG: 1898700 808.275 148.723 36.3943 148.723 626.524 187.471 40.0208 176.952 -1363.54 GPRESSAVG: 1898700 814.082 167.155 46.0828 136.553 618.135 192.205 54.7761 178.424 -1368.73 ENERGY: 1898700 6327.6458 12137.3710 5048.1462 255.4617 -113504.8322 922.4532 3.1140 0.0000 35311.6599 -53498.9804 309.3788 -88810.6403 -53309.0326 308.9132 -12366.1020 3.7139 454480.5922 23.7518 21.1638 SMD 1898800 -17.3235 -3.70719 -13.278 0 0 -115.333 PRESSURE: 1898800 -11185 302.441 130.424 302.441 -11464.7 422.567 137.35 406.104 -13678.6 GPRESSURE: 1898800 887.302 234.997 82.9981 84.411 689.806 229.924 -40.3433 353.671 -1279.15 PRESSAVG: 1898800 758.241 211.084 150.416 211.084 727.851 133.748 158.566 121.723 -1442.83 GPRESSAVG: 1898800 752.242 199.828 138.672 215.596 725.572 135.997 146.954 110.283 -1442.57 ENERGY: 1898800 6432.7882 12290.4395 5005.2372 252.1504 -113801.0157 1312.8969 3.0343 0.0000 34969.7073 -53534.7619 306.3828 -88504.4692 -53355.5613 307.4530 -12109.4370 99.3210 454945.0357 14.4222 11.7474 SMD 1898900 -17.1566 -3.55612 -13.6078 0 0 -1.11483 PRESSURE: 1898900 -11268.2 -81.4421 -13.4336 -81.4421 -11510.7 177.345 -11.9569 166.244 -13759.3 GPRESSURE: 1898900 770.395 10.1171 -188.054 -154.381 473.138 -10.0415 -8.6101 54.7789 -1673.88 PRESSAVG: 1898900 725.157 87.7157 -33.1303 87.7157 612.096 148.07 -28.8175 135.255 -1324.48 GPRESSAVG: 1898900 727.909 95.2047 -37.1794 86.5563 623.477 152.836 -21.5616 138.961 -1330.24 ENERGY: 1898900 6418.2940 12275.3485 5057.4960 253.0208 -113746.2586 1223.2482 1.8347 0.0000 35095.3617 -53421.6548 307.4837 -88517.0165 -53235.2294 308.5405 -12179.3703 -143.4495 455375.8777 4.2582 7.0481 SMD 1899000 -16.7415 -3.58847 -13.4047 0 0 -72.0182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1899000 -11353 -231.172 -13.189 -231.172 -11595.5 206.815 -12.3235 187.335 -12788.4 GPRESSURE: 1899000 497.598 -53.1245 25.858 -22.7792 382.003 153.307 50.8922 208.668 -983.167 PRESSAVG: 1899000 631.935 38.024 -10.0852 38.024 648.496 39.2504 -8.04947 24.0979 -1294.93 GPRESSAVG: 1899000 639.463 39.4247 -4.93528 38.6443 651.859 48.5554 -5.80549 22.0599 -1291.93 TIMING: 1899000 CPU: 14671.1, 0.0228505/step Wall: 14671.1, 0.0228505/step, 34.0219 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1899000 6345.0752 12310.6595 5020.7363 246.1367 -113579.1777 1131.5258 1.7038 0.0000 35036.5912 -53486.7492 306.9688 -88523.3404 -53299.7445 308.4233 -11912.3144 -34.5218 454844.3538 -4.8332 -0.2035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1899000 WRITING COORDINATES TO DCD FILE AT STEP 1899000 WRITING COORDINATES TO RESTART FILE AT STEP 1899000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1899000 FINISHED WRITING RESTART VELOCITIES SMD 1899100 -16.7345 -4.07247 -13.4021 0 0 -73.2732 PRESSURE: 1899100 -12089.2 -22.3917 68.6905 -22.3917 -11468.4 244.71 72.0853 233.162 -13638.7 GPRESSURE: 1899100 387.851 -21.9397 81.4143 93.2974 765.005 255.828 34.6602 184.495 -1469.74 PRESSAVG: 1899100 586.959 29.561 52.1151 29.561 714.618 35.6191 54.9041 16.9508 -1177.75 GPRESSAVG: 1899100 579.38 31.0256 44.3499 33.7963 714.512 19.8557 51.2027 26.8307 -1169.24 ENERGY: 1899100 6376.4891 12388.1637 5022.1482 236.0686 -113636.0212 1145.3053 1.6452 0.0000 34961.7056 -53504.4956 306.3127 -88466.2011 -53319.5814 307.9025 -12398.7468 -105.6276 455754.1935 41.2773 41.5517 SMD 1899200 -16.6229 -4.27116 -13.7291 0 -0 39.9794 PRESSURE: 1899200 -11998.6 51.6273 -127.295 51.6273 -11697.6 204.538 -125.828 209.084 -13334.1 GPRESSURE: 1899200 554.81 -50.0549 88.5189 170.626 760.268 200.45 47.5972 -29.5565 -1298.79 PRESSAVG: 1899200 521.885 26.0805 36.6187 26.0805 616.099 199.495 37.0035 196.603 -1193.23 GPRESSAVG: 1899200 522.651 13.5065 45.4996 20.4624 610.405 210.173 30.4912 194.063 -1201.2 ENERGY: 1899200 6313.3660 12221.8988 4981.3835 259.4301 -113584.3674 1248.0960 1.7525 0.0000 35101.6928 -53456.7478 307.5392 -88558.4406 -53268.2679 308.1202 -12343.4402 5.4296 455477.7453 -18.4155 -22.7153 LDB: ============= START OF LOAD BALANCING ============== 14683.3 LDB: ============== END OF LOAD BALANCING =============== 14683.3 SMD 1899300 -16.7692 -3.72938 -13.262 0 0 -122.635 PRESSURE: 1899300 -11553.3 -87.7586 -152.062 -87.7586 -12344.8 176.877 -151.385 173.75 -13527.2 GPRESSURE: 1899300 686.608 -32.9392 30.3934 15.3 281.173 10.4786 -37.1156 114.039 -1303.7 PRESSAVG: 1899300 667.571 190.302 12.5743 190.302 631.219 10.5262 14.4985 13.6082 -1274.21 GPRESSAVG: 1899300 660.923 186.924 8.14007 200.005 625.189 -1.74404 20.911 8.27239 -1266.65 ENERGY: 1899300 6385.3182 12159.7568 4995.3869 238.7893 -113760.3631 1278.3855 1.6554 0.0000 35277.0845 -53423.9865 309.0759 -88701.0710 -53235.4384 307.8250 -12475.1027 -111.9715 454646.7940 8.1934 6.4877 LDB: ============= START OF LOAD BALANCING ============== 14685.6 LDB: TIME 14685.6 LOAD: AVG 1.50577 MAX 1.5444 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22493 LDB: TIME 14685.6 LOAD: AVG 1.50577 MAX 1.5444 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22493 LDB: ============== END OF LOAD BALANCING =============== 14685.6 SMD 1899400 -16.9273 -3.51022 -13.1043 0 0 -177.747 PRESSURE: 1899400 -11801.1 53.8977 135.479 53.8977 -11510.3 44.3956 135.698 35.7013 -13058.6 GPRESSURE: 1899400 466.509 200.85 1.28752 169.862 869.349 153.43 -135.51 58.7561 -1011.2 PRESSAVG: 1899400 598.17 70.8794 11.8538 70.8794 551.549 -1.55917 15.2482 -9.26365 -1123.68 GPRESSAVG: 1899400 599.47 79.9846 22.5158 57.7234 550.581 9.87957 7.70208 -9.96269 -1129.6 ENERGY: 1899400 6338.8346 12340.9906 5020.7376 241.5038 -113703.7365 1390.3876 3.5360 0.0000 34876.7970 -53490.9494 305.5688 -88367.7464 -53307.6369 307.3809 -12123.3430 108.2192 455333.6843 8.6780 6.8169 SMD 1899500 -16.7389 -3.1298 -13.4951 0 0 -42.3432 PRESSURE: 1899500 -11457.8 176.234 182.342 176.234 -11752.3 -395.582 181.71 -394.691 -13261.7 GPRESSURE: 1899500 528.276 174.846 -46.4896 349.986 426.618 -126.895 131.359 105.961 -1123.55 PRESSAVG: 1899500 557.633 107.693 -36.5861 107.693 560.973 -57.1929 -36.5157 -63.1307 -1118.43 GPRESSAVG: 1899500 557.637 104.017 -37.1954 115.571 565.661 -61.8701 -34.3632 -64.8121 -1119.15 ENERGY: 1899500 6389.1224 12286.0085 4995.3692 255.6094 -113988.0855 1476.8309 2.2612 0.0000 34939.0785 -53643.8054 306.1145 -88582.8839 -53463.5816 307.7437 -12157.2984 -56.2191 455074.4272 0.0592 1.3838 SMD 1899600 -16.7423 -3.08329 -14.2484 0 -0 218.99 PRESSURE: 1899600 -11101.8 74.2497 -84.6513 74.2497 -11867.5 133.744 -92.0303 149.798 -13460.1 GPRESSURE: 1899600 810.534 -41.6699 -85.7187 -78.8789 582.773 162.054 -76.4813 261.882 -1215.73 PRESSAVG: 1899600 582.696 103.971 -34.0243 103.971 620.8 10.038 -39.1301 19.3045 -1224.8 GPRESSAVG: 1899600 588.582 109.574 -36.651 115.331 623.556 0.980919 -36.4017 17.5641 -1223.73 ENERGY: 1899600 6411.8379 12132.5196 4960.7834 246.9431 -113958.6546 1394.8338 2.7127 0.0000 35198.6982 -53610.3259 308.3891 -88809.0241 -53424.5909 307.7204 -12143.1144 59.1933 454221.8909 -7.1023 -3.8650 SMD 1899700 -17.0451 -3.7238 -13.9111 0 -0 101.481 PRESSURE: 1899700 -10877.3 83.3045 -123.034 83.3045 -11217.5 46.7727 -133.927 63.8752 -13067.1 GPRESSURE: 1899700 1256.74 61.1489 166.758 -65.9382 1114.1 -80.9924 57.3529 14.2984 -840.155 PRESSAVG: 1899700 694.193 169.17 -49.4928 169.17 596.349 -2.29197 -57.4981 17.1822 -1246.63 GPRESSAVG: 1899700 691.249 163.239 -39.6974 165.674 601.343 -4.69835 -50.7532 21.7484 -1240.16 ENERGY: 1899700 6321.7950 12328.5515 4997.1655 238.4051 -113990.6062 1537.2530 2.9012 0.0000 34955.2863 -53609.2487 306.2565 -88564.5350 -53425.6225 307.4797 -11720.6301 510.2287 454928.6208 14.6371 17.4776 SMD 1899800 -17.5535 -3.62789 -13.1779 0 0 -153.567 PRESSURE: 1899800 -11887.2 161.673 -279.284 161.673 -12201.1 244.294 -287.041 254.699 -13551.1 GPRESSURE: 1899800 328.803 -17.2436 -307.609 165.911 249.709 160.891 -133.638 125.049 -1410.16 PRESSAVG: 1899800 561.015 79.9224 -6.19718 79.9224 664.91 64.6396 -14.7072 77.7147 -1249.3 GPRESSAVG: 1899800 560.45 87.8214 -21.1447 63.8137 662.549 65.8541 -17.8078 78.6967 -1246.35 ENERGY: 1899800 6417.1004 12101.7445 4990.7770 244.4144 -113521.4687 1154.0892 3.3118 0.0000 35070.6388 -53539.3927 307.2671 -88610.0315 -53355.3801 306.6252 -12546.4503 -277.2166 456167.8341 -7.7909 -7.7846 SMD 1899900 -16.8984 -3.74786 -13.1943 0 0 -148.218 PRESSURE: 1899900 -11844.6 -92.7922 100.829 -92.7922 -11863.7 3.55738 96.0348 20.3686 -13540 GPRESSURE: 1899900 793.705 -40.087 252.053 57.0667 373.21 -18.3818 305.216 -22.6685 -1341.36 PRESSAVG: 1899900 615.398 137.982 22.156 137.982 664.067 142.706 11.8865 157.314 -1252.09 GPRESSAVG: 1899900 619.554 145.167 20.5257 141.265 660.472 143.428 6.28767 158.154 -1256 ENERGY: 1899900 6314.9250 12273.7918 4956.9178 273.2788 -113633.2641 1218.9806 3.7565 0.0000 35010.6551 -53580.9586 306.7416 -88591.6136 -53393.2172 307.0872 -12416.0764 -58.1479 455115.7208 9.1238 8.0089 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1900000 -16.0101 -3.61692 -13.2258 0 0 -137.643 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1900000 -11968.6 232.816 -433.68 232.816 -11560.2 8.69677 -438.172 28.4193 -13205.4 GPRESSURE: 1900000 623.025 268.32 -33.8764 191.076 378.735 -6.24853 51.8288 -123.834 -1136.04 PRESSAVG: 1900000 636.716 102.278 -19.1718 102.278 663.235 25.7379 -25.6686 44.6646 -1229.77 GPRESSAVG: 1900000 624.99 100.652 -17.2378 111.491 651.807 32.7214 -17.5105 52.8073 -1231.57 TIMING: 1900000 CPU: 14694.1, 0.0229683/step Wall: 14694.1, 0.0229683/step, 34.1908 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900000 6370.6147 12274.7025 4985.3036 249.2962 -113558.4763 1213.2431 3.7587 0.0000 34961.7619 -53499.7957 306.3132 -88461.5575 -53314.4254 307.7198 -12244.7254 -44.7610 455175.8776 23.3921 15.0746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900000 WRITING COORDINATES TO DCD FILE AT STEP 1900000 WRITING COORDINATES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART VELOCITIES SMD 1900100 -16.6336 -3.83499 -13.6699 0 -0 16.3062 PRESSURE: 1900100 -11339.5 -34.9772 -178.22 -34.9772 -10652.8 377.419 -183.734 378.245 -13374.2 GPRESSURE: 1900100 777.187 -56.5411 -103.044 50.6587 945.488 283.899 -178.19 -14.3564 -1245.72 PRESSAVG: 1900100 559.125 51.8751 69.1516 51.8751 582.471 93.3361 65.8458 101.109 -1172.52 GPRESSAVG: 1900100 567.379 57.2917 75.4993 40.8983 588.633 96.5888 54.7258 96.6385 -1173.95 ENERGY: 1900100 6294.3403 12239.6972 4961.1465 255.4937 -113897.2589 1535.0343 2.1123 0.0000 35055.3226 -53554.1121 307.1329 -88609.4347 -53366.3683 307.5086 -11788.8270 158.9847 455424.8554 -10.3083 -5.9787 SMD 1900200 -16.6777 -3.77395 -13.3206 0 0 -105.402 PRESSURE: 1900200 -12736.3 154.807 126.022 154.807 -11856 423.78 128.522 406.251 -13548.3 GPRESSURE: 1900200 -183.684 177.518 281.966 163.917 385.32 369.729 167.862 157.402 -1457.75 PRESSAVG: 1900200 524.415 120.115 -45.971 120.115 631.544 98.1877 -49.3896 90.3741 -1150.76 GPRESSAVG: 1900200 530.135 109.56 -51.8602 131.826 639.701 97.954 -51.422 81.5407 -1149.18 ENERGY: 1900200 6282.9161 12166.8948 4984.3838 230.6052 -113365.4847 1062.8916 1.2246 0.0000 35072.2135 -53564.3551 307.2809 -88636.5686 -53378.5226 307.2958 -12713.5529 -418.7051 456450.7923 1.7331 6.8846 SMD 1900300 -17.2102 -3.89467 -13.2124 0 0 -143.329 PRESSURE: 1900300 -12056.7 292.288 -21.2148 292.288 -12303.5 120.868 -21.1131 105.821 -13568.5 GPRESSURE: 1900300 364.92 343.479 120.311 332.211 294.706 24.6499 -45.5504 15.4055 -1240.21 PRESSAVG: 1900300 545.519 168.128 -10.3188 168.128 661.444 105.565 -9.37001 89.3401 -1233.74 GPRESSAVG: 1900300 538.804 167.345 -4.85691 161.428 666.263 94.1395 -0.876881 97.5464 -1233.26 ENERGY: 1900300 6357.0346 12161.3858 5020.2138 232.9949 -113371.3721 1108.2075 2.0019 0.0000 34979.5535 -53509.9801 306.4691 -88489.5337 -53321.0284 307.7443 -12642.9253 -193.5287 455937.5408 -8.9273 -9.3975 SMD 1900400 -17.1473 -4.10994 -13.5202 0 0 -36.7698 PRESSURE: 1900400 -11524.3 56.5649 167.569 56.5649 -11350.5 92.5695 166.592 81.1788 -13250.2 GPRESSURE: 1900400 955.118 -17.1063 158.506 -42.663 1141.17 64.1202 -20.4989 203.125 -807.246 PRESSAVG: 1900400 496.565 176.709 -4.51023 176.709 726.249 91.155 -2.31341 77.272 -1201.62 GPRESSAVG: 1900400 499.746 179.95 -5.14918 167.931 716.623 107.472 -7.48444 72.2935 -1197.25 ENERGY: 1900400 6413.0319 12202.1392 4969.9270 244.4007 -114140.3835 1614.1081 2.2917 0.0000 35137.0333 -53557.4516 307.8488 -88694.4848 -53379.1179 307.7061 -12041.6477 429.6793 453603.2827 7.0648 6.3749 SMD 1900500 -16.7927 -4.17994 -13.6444 0 -0 6.03813 PRESSURE: 1900500 -11444.8 159.51 389.078 159.51 -11782.4 153.708 389.946 152.808 -13470.1 GPRESSURE: 1900500 1001.59 -61.4725 220.389 105.682 667.718 158.695 38.0876 16.5992 -1081.67 PRESSAVG: 1900500 661.394 116.196 61.3891 116.196 656.416 215.169 58.8291 208.228 -1266.31 GPRESSAVG: 1900500 658.405 122.054 62.5102 121.661 651.245 207.672 49.4935 207.54 -1274.65 ENERGY: 1900500 6301.8157 12240.0803 4990.5320 248.2468 -113463.6929 1235.0636 2.1077 0.0000 34912.4582 -53533.3887 305.8812 -88445.8468 -53348.8919 307.7276 -12232.4395 195.8786 455143.6836 17.1677 11.6678 SMD 1900600 -16.933 -4.10936 -13.7794 0 -0 52.5905 PRESSURE: 1900600 -11855.2 183.349 -66.9099 183.349 -11924.3 65.6348 -67.0873 64.1746 -13691.5 GPRESSURE: 1900600 451.448 207.591 -132.48 78.0206 550.354 -0.720531 105.793 157.424 -1424.25 PRESSAVG: 1900600 579.355 145.906 93.8281 145.906 622.254 88.8059 95.5035 88.9177 -1229.21 GPRESSAVG: 1900600 581.747 136.002 88.3164 151.737 623.116 90.7742 104.556 85.7301 -1233 ENERGY: 1900600 6373.4833 12213.9945 5011.4662 236.2310 -113956.2191 1513.5102 2.5692 0.0000 35034.6171 -53570.3475 306.9515 -88604.9646 -53384.6916 307.3784 -12490.3400 -140.8150 454988.5157 -9.1991 -9.3797 SMD 1900700 -17.5401 -4.16008 -13.4689 0 0 -55.6054 PRESSURE: 1900700 -11934.8 102.066 206.432 102.066 -11322.2 44.2486 207.547 41.2876 -13524.7 GPRESSURE: 1900700 484.983 183.853 204.334 154.815 645.076 122.289 -2.18279 78.6409 -1448.9 PRESSAVG: 1900700 544.587 192.957 30.8095 192.957 567.176 88.1085 29.7646 82.6545 -1151.19 GPRESSAVG: 1900700 546.104 193.298 35.6056 193.538 559.323 86.3904 38.052 76.71 -1151.88 ENERGY: 1900700 6306.6217 12092.9254 5024.9780 253.8531 -113633.0671 1116.7775 2.4580 0.0000 35289.8987 -53545.5546 309.1881 -88835.4533 -53349.8864 307.5290 -12260.5677 -106.2819 456324.9874 -13.1411 -15.4856 SMD 1900800 -17.6217 -4.31061 -13.0435 0 0 -203.752 PRESSURE: 1900800 -11638.4 -135.75 -186.108 -135.75 -11590.8 78.8323 -180.781 78.6648 -13317.5 GPRESSURE: 1900800 515.423 -82.6788 -254.523 -92.9105 477.256 122.292 -183.866 68.2667 -1304.23 PRESSAVG: 1900800 663.551 174.558 7.43796 174.558 547.674 117.172 9.17219 112.888 -1166.63 GPRESSAVG: 1900800 655.85 169.533 8.20318 164.347 557.755 111.252 6.68097 117.979 -1168.1 ENERGY: 1900800 6469.2108 12198.5014 5013.4930 260.6796 -113834.9611 1234.5619 3.5809 0.0000 35078.3187 -53576.6148 307.3344 -88654.9336 -53387.2841 307.5499 -12182.2575 -103.8499 454864.1208 14.8650 15.1692 SMD 1900900 -17.075 -4.43057 -13.5549 0 0 -26.4278 PRESSURE: 1900900 -11716.4 394.083 -113.727 394.083 -11707.4 -135.101 -112.726 -129.792 -13457.4 GPRESSURE: 1900900 768.068 109.214 38.551 77.9963 488.45 -189.538 -24.4399 -93.9654 -1428.48 PRESSAVG: 1900900 703.959 134.813 45.7878 134.813 443.638 32.1754 50.9731 31.9337 -1233.18 GPRESSAVG: 1900900 710.67 133.877 41.7466 141.353 444.647 31.2836 49.0435 38.4539 -1223.78 ENERGY: 1900900 6438.1001 12001.9454 5028.9131 260.5403 -113898.1689 1427.2608 2.5039 0.0000 35091.8967 -53647.0086 307.4534 -88738.9053 -53456.1025 307.4535 -12293.7311 -57.3190 454732.3023 -28.5284 -22.8222 SMD 1901000 -16.9877 -4.11489 -13.9041 0 -0 94.53 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1901000 -11570.8 410.098 63.2189 410.098 -11607.2 129.597 67.6542 127.704 -13087.4 GPRESSURE: 1901000 768.945 121.073 48.3011 104.841 367.329 -77.8692 156.396 48.434 -1069.76 PRESSAVG: 1901000 627.216 42.9584 120.418 42.9584 541.585 38.3005 122.933 38.4085 -1132.66 GPRESSAVG: 1901000 628.517 60.0049 121.493 43.1176 537.574 48.7141 127.078 35.2258 -1125.52 TIMING: 1901000 CPU: 14717, 0.0229333/step Wall: 14717, 0.0229333/step, 34.1324 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1901000 6380.5804 12093.3054 5038.3792 230.7000 -113618.0488 1260.4433 1.9587 0.0000 34992.0577 -53620.6241 306.5786 -88612.6818 -53435.1935 306.7967 -12088.4834 22.1700 455261.6126 12.0468 13.5234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1901000 WRITING COORDINATES TO DCD FILE AT STEP 1901000 WRITING COORDINATES TO RESTART FILE AT STEP 1901000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1901000 FINISHED WRITING RESTART VELOCITIES SMD 1901100 -17.3289 -3.80122 -13.8496 0 -0 75.2488 PRESSURE: 1901100 -11802.3 602.77 69.542 602.77 -11245.6 -159.092 70.5235 -162.442 -13347.7 GPRESSURE: 1901100 921.436 382.387 2.28222 191.516 981.33 -22.6932 -49.1246 -86.2794 -1339.11 PRESSAVG: 1901100 681.393 137.147 71.7235 137.147 546.363 30.8397 75.2129 27.8267 -1158.15 GPRESSAVG: 1901100 681.904 121.846 79.0868 143.135 545.951 29.7219 69.6942 27.2838 -1166.01 ENERGY: 1901100 6342.5812 12195.1476 5011.6366 248.0178 -113559.9865 1342.5906 1.1887 0.0000 34885.2831 -53533.5410 305.6432 -88418.8241 -53346.4824 307.0441 -12131.8391 187.8840 454900.3506 23.2030 20.6166 SMD 1901200 -17.6685 -3.79754 -13.9176 0 -0 98.5158 PRESSURE: 1901200 -11347.7 115.296 -82.9039 115.296 -11881 -66.7961 -89.9833 -71.0936 -13347.4 GPRESSURE: 1901200 1117.53 9.92288 73.0769 117.091 459.404 127.668 -41.0354 5.10709 -1235.9 PRESSAVG: 1901200 718.975 165.957 -11.1334 165.957 531.209 43.9624 -13.9569 37.4794 -1282.03 GPRESSAVG: 1901200 712.463 179.573 -23.012 165.852 538 45.7147 -2.27132 29.5089 -1285.45 ENERGY: 1901200 6433.4907 12193.7913 4926.5666 244.5504 -113684.2635 1341.6149 1.5685 0.0000 35029.3266 -53513.3546 306.9052 -88542.6811 -53326.8596 307.0830 -12192.0456 113.6752 454870.2999 -10.6152 -11.6629 SMD 1901300 -17.5102 -4.39297 -13.6136 0 0 -7.4426 PRESSURE: 1901300 -11753.7 -110.774 48.396 -110.774 -11628.7 -211.642 41.577 -210.495 -13039.1 GPRESSURE: 1901300 643.659 91.3134 -60.3549 62.8047 672.362 -136.448 231.128 -94.3465 -1212.78 PRESSAVG: 1901300 714.81 67.5034 74.6903 67.5034 535.746 22.9646 68.0226 21.3347 -1244.62 GPRESSAVG: 1901300 716.978 64.7297 79.5829 71.2553 538.605 18.9986 49.5074 30.0395 -1242.63 ENERGY: 1901300 6373.9262 12242.1983 4988.5363 235.0205 -113908.7736 1415.5908 1.4395 0.0000 35099.8462 -53552.2159 307.5230 -88652.0621 -53369.8963 307.6741 -12140.5084 34.4128 454692.3860 1.9796 4.3164 SMD 1901400 -17.1045 -4.83272 -13.669 0 -0 11.4732 PRESSURE: 1901400 -11953.9 105.728 176.817 105.728 -12460.3 300.45 177.725 304.978 -12843.4 GPRESSURE: 1901400 369.109 160.934 8.4089 306.478 29.6677 291.384 282.885 174.562 -1126.76 PRESSAVG: 1901400 637.492 108.184 39.3008 108.184 504.952 -4.40226 36.5348 0.160743 -1083.17 GPRESSAVG: 1901400 640.299 112.814 29.9212 110.595 500.812 -2.69272 61.5086 -6.82669 -1078.72 ENERGY: 1901400 6429.2892 12173.9878 4995.6957 230.3752 -113639.5197 1330.3556 2.4597 0.0000 34993.5996 -53483.7569 306.5922 -88477.3564 -53299.5273 307.4933 -12419.1784 -242.6612 455749.8874 19.7565 20.7979 SMD 1901500 -16.8233 -4.33019 -13.3328 0 0 -105.687 PRESSURE: 1901500 -11610.6 96.9634 105.283 96.9634 -12213.6 -161.178 108.807 -166.764 -13547.9 GPRESSURE: 1901500 694.586 136.349 -96.6051 178.799 487.616 -44.3156 161.291 -39.0306 -1443.27 PRESSAVG: 1901500 576.885 139.523 68.9822 139.523 418.109 -83.3581 71.6852 -86.3903 -1065.33 GPRESSAVG: 1901500 573.014 136.175 72.2088 134.537 421.873 -76.8127 60.6862 -77.6622 -1064.73 ENERGY: 1901500 6349.3965 12068.1323 5012.7091 259.8533 -113669.1401 1378.9103 2.6424 0.0000 34996.1015 -53601.3946 306.6141 -88597.4961 -53414.1872 307.4904 -12457.3833 -87.0225 454832.9479 -23.4459 -23.2806 SMD 1901600 -17.1023 -3.58109 -12.8037 0 0 -289.848 PRESSURE: 1901600 -11548.5 -139.187 407.273 -139.187 -11499.9 -510.116 420.149 -518.946 -13469.9 GPRESSURE: 1901600 837.061 -187.204 74.6289 -131.886 976.627 -248.251 82.8592 -211.01 -1215.57 PRESSAVG: 1901600 627.67 80.3268 91.0505 80.3268 636.198 -72.5489 99.035 -77.5449 -1217.5 GPRESSAVG: 1901600 627.755 71.2855 106.774 74.0639 633.06 -73.8206 90.3744 -72.1546 -1214.65 ENERGY: 1901600 6298.0310 12215.2228 5031.1622 225.9646 -113915.6280 1426.2780 1.9057 0.0000 35210.9683 -53506.0954 308.4966 -88717.0637 -53314.2112 307.5754 -12172.7620 199.3739 454989.0800 15.4560 15.3888 SMD 1901700 -17.279 -3.03394 -13.2338 0 0 -140.758 PRESSURE: 1901700 -11319.5 69.8769 454.652 69.8769 -11984.5 -51.3307 466.803 -56.3122 -13371.2 GPRESSURE: 1901700 889.442 136.882 95.4379 174.342 629.01 23.7198 113.476 55.1727 -1196.9 PRESSAVG: 1901700 588.177 19.0659 73.3828 19.0659 699.15 -1.80358 92.9418 -16.0081 -1262.22 GPRESSAVG: 1901700 595.077 20.7499 58.444 14.6468 692.134 -15.1656 96.0629 -15.4521 -1262.06 ENERGY: 1901700 6326.7932 12233.5599 4993.2998 248.0413 -113773.3925 1367.8325 1.5963 0.0000 35197.6380 -53404.6314 308.3798 -88602.2694 -53218.0669 308.1940 -12225.0948 107.1829 455425.7426 8.3693 8.3845 SMD 1901800 -16.9731 -3.36675 -13.4065 0 0 -81.1074 PRESSURE: 1901800 -11640.3 -70.7627 65.3903 -70.7627 -11791 329.938 74.9893 326.974 -13468.2 GPRESSURE: 1901800 672.92 10.5572 -32.2923 -38.1275 648.43 362.433 30.5362 247.819 -1144.04 PRESSAVG: 1901800 554.765 76.7246 95.6937 76.7246 657.611 38.6984 105.284 36.0652 -1208.21 GPRESSAVG: 1901800 550.393 84.4183 93.207 83.7093 657.353 43.4612 105.422 25.2164 -1216.05 ENERGY: 1901800 6379.6418 12155.0511 5008.2453 239.9373 -113503.6821 1188.3957 1.4153 0.0000 35050.3004 -53480.6952 307.0889 -88530.9956 -53292.1336 307.8173 -12299.8239 59.1021 455381.6767 1.3881 -2.7685 SMD 1901900 -17.4914 -3.99529 -12.9099 0 0 -253.985 PRESSURE: 1901900 -11416.5 -171.054 256.274 -171.054 -12019.2 -6.99732 266.253 -10.0615 -12852 GPRESSURE: 1901900 818.242 -187.5 225.322 -220.555 530.215 33.9596 414.387 95.3216 -780.397 PRESSAVG: 1901900 719.965 -3.70323 112.727 -3.70323 613.81 14.5584 120.969 9.58317 -1347.58 GPRESSAVG: 1901900 718.854 -10.3413 119.714 -8.84416 609.694 -0.57139 130.936 9.72681 -1347.96 ENERGY: 1901900 6306.9632 12303.2228 5037.7023 239.9224 -113983.5598 1413.4266 0.8879 0.0000 35160.7746 -53520.6601 308.0568 -88681.4347 -53329.2389 307.3835 -12095.8997 189.3532 454272.7134 -4.6010 -6.4702 SMD 1902000 -17.6804 -4.41285 -13.4979 0 0 -50.0678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1902000 -11596.7 49.9928 575.546 49.9928 -11888.1 145.067 573.601 143.293 -13988.6 GPRESSURE: 1902000 278.015 127.985 208.74 32.0517 104.136 174.532 296.39 8.98414 -1742.35 PRESSAVG: 1902000 656.861 41.8627 143.059 41.8627 575.766 109.552 146.203 105.571 -1208.88 GPRESSAVG: 1902000 656.409 43.9213 155.719 43.3943 579.053 129.613 141.257 106.802 -1207.52 TIMING: 1902000 CPU: 14739.9, 0.0229475/step Wall: 14739.9, 0.0229475/step, 34.1472 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1902000 6331.1754 12079.7684 4960.8445 245.7969 -113494.6408 1117.3763 0.7235 0.0000 35280.7492 -53478.2066 309.1080 -88758.9558 -53289.1371 307.5024 -12491.1506 -453.3989 455404.9250 7.9143 9.3139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1902000 WRITING COORDINATES TO DCD FILE AT STEP 1902000 WRITING COORDINATES TO RESTART FILE AT STEP 1902000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1902000 FINISHED WRITING RESTART VELOCITIES SMD 1902100 -17.7256 -4.08843 -13.702 0 -0 20.5093 PRESSURE: 1902100 -11161.3 167.188 35.6003 167.188 -11667.1 -41.9546 39.8502 -40.4631 -14027.5 GPRESSURE: 1902100 724.841 117.325 34.9035 22.5835 399.466 -129.308 61.6026 -100.263 -1415.36 PRESSAVG: 1902100 696.122 96.5223 134.629 96.5223 546.541 96.7924 142.776 98.0629 -1271.66 GPRESSAVG: 1902100 690.193 86.0553 129.803 108.699 555.719 100.504 140.774 108.572 -1264.33 ENERGY: 1902100 6387.3150 12149.1944 4989.6571 240.8854 -113740.8010 1345.8105 1.3718 0.0000 35124.7257 -53501.8412 307.7410 -88626.5668 -53314.3772 307.5526 -12285.2841 -97.0172 456289.4966 -9.6641 -6.1407 SMD 1902200 -17.3722 -3.8664 -13.5888 0 0 -19.1663 PRESSURE: 1902200 -11987.7 -126.988 314.303 -126.988 -11325 175.89 314.101 175.749 -13835.2 GPRESSURE: 1902200 610.893 -212.921 321.229 -20.9187 862.423 69.8045 414.064 -141.641 -1284.08 PRESSAVG: 1902200 700.447 61.7574 129.538 61.7574 468.103 111.617 131.112 111.503 -1263.84 GPRESSAVG: 1902200 710.713 66.6962 115.652 59.3383 464.586 106.488 135.045 99.6246 -1269.35 ENERGY: 1902200 6381.2006 12202.9523 4993.9953 249.9551 -113807.4139 1490.0699 1.4728 0.0000 34996.2714 -53491.4966 306.6156 -88487.7680 -53305.9649 307.4282 -12382.6531 63.0778 455095.6214 -31.7646 -31.3510 SMD 1902300 -17.3659 -4.07718 -13.1448 0 0 -173.754 PRESSURE: 1902300 -11891.9 156.925 68.1492 156.925 -12421.9 2.85293 73.8363 8.94563 -13486.5 GPRESSURE: 1902300 518.179 69.5175 26.6216 104.498 52.4265 70.414 -14.825 -60.8944 -1260.92 PRESSAVG: 1902300 628.913 140.289 138.545 140.289 533.424 11.0196 140.214 16.3643 -1199.74 GPRESSAVG: 1902300 624.531 132.367 138.622 127.924 530.365 10.0642 136.872 9.88915 -1210.01 ENERGY: 1902300 6396.7763 12262.9925 4962.6216 244.7231 -113832.7479 1445.3866 1.4049 0.0000 35151.5966 -53367.2463 307.9764 -88518.8429 -53177.7753 307.7882 -12600.0741 -230.1037 455577.0129 -12.4666 -18.3715 SMD 1902400 -17.5772 -4.4417 -13.173 0 0 -164.326 PRESSURE: 1902400 -11610.7 370.911 103.726 370.911 -11653.9 97.5566 106.861 93.9998 -12976.3 GPRESSURE: 1902400 811.346 291.488 7.84638 280.973 753.258 66.8945 -77.5595 160.015 -655.73 PRESSAVG: 1902400 746.544 142.258 106.428 142.258 553.154 2.77604 112.848 5.12011 -1167.11 GPRESSAVG: 1902400 735.302 157.134 112.265 134.541 560.827 -1.20628 106.318 9.51867 -1160.56 ENERGY: 1902400 6351.7960 12214.7856 5008.1870 252.2215 -113583.1572 1194.2862 0.9712 0.0000 35082.9883 -53477.9216 307.3753 -88560.9099 -53287.1828 308.0001 -12080.3048 302.9582 454826.6020 44.1955 45.1898 SMD 1902500 -17.6014 -4.39218 -13.2432 0 0 -140.268 PRESSURE: 1902500 -11389.3 48.8882 -17.8116 48.8882 -11944.4 318.979 -8.45762 304.282 -13769.6 GPRESSURE: 1902500 668.662 7.0298 -73.6345 54.014 449.958 8.01785 42.6603 19.1374 -1453.66 PRESSAVG: 1902500 771.354 197.161 171.243 197.161 590.14 59.2746 174.879 52.6049 -1313.91 GPRESSAVG: 1902500 772.923 203.495 173.333 214.091 585.632 64.0695 169.794 59.4778 -1316.39 ENERGY: 1902500 6345.6380 12182.2290 5092.6362 252.0614 -113679.0346 1238.7234 1.0742 0.0000 34988.4355 -53578.2367 306.5469 -88566.6722 -53395.2880 308.7519 -12367.7929 -111.6804 454570.8381 15.8616 14.0537 SMD 1902600 -17.5186 -3.98367 -13.3102 0 0 -117.348 PRESSURE: 1902600 -11059.4 -120.823 330.921 -120.823 -11577.3 123.918 341.171 108.681 -12597.4 GPRESSURE: 1902600 1037.6 136.963 354.422 -109.256 874.139 30.6649 338.488 -163.022 -521.387 PRESSAVG: 1902600 667.102 -11.9492 32.8899 -11.9492 609.441 47.3043 42.5684 32.145 -1257.66 GPRESSAVG: 1902600 668.314 -21.2731 35.2211 -25.233 595.679 37.8107 58.8808 31.6242 -1251.47 ENERGY: 1902600 6405.3145 12195.4485 4977.4353 273.9363 -113619.1874 1291.3565 1.3174 0.0000 35010.3989 -53463.9798 306.7393 -88474.3788 -53278.8561 308.0374 -11744.6833 463.4523 454200.1589 6.2941 4.1760 SMD 1902700 -17.3093 -4.22343 -13.8917 0 -0 84.3156 PRESSURE: 1902700 -12038.6 -8.64506 238.67 -8.64506 -11670.7 0.118243 246.322 -8.91021 -13521.6 GPRESSURE: 1902700 153.915 135.285 271.447 -122.16 557.794 -43.8261 247.191 -58.1014 -1368.08 PRESSAVG: 1902700 620.959 24.2492 71.9694 24.2492 562.425 -47.7296 80.2773 -57.9773 -1099.45 GPRESSAVG: 1902700 620.469 25.345 65.1016 31.5805 577.168 -46.2902 74.0323 -54.9189 -1102.12 ENERGY: 1902700 6476.2402 12105.7054 4981.8190 272.4107 -113600.2183 1207.6331 1.9131 0.0000 35125.0420 -53429.4548 307.7438 -88554.4968 -53240.3770 308.1846 -12410.2937 -218.7894 454664.5437 27.9772 31.8402 SMD 1902800 -17.4427 -4.31612 -13.7102 0 -0 20.9187 PRESSURE: 1902800 -11905.5 305.873 197.824 305.873 -11653.8 -123.065 208.135 -132.81 -13250.7 GPRESSURE: 1902800 354.705 53.7399 165.684 366.593 297.407 -58.7948 -58.141 4.94809 -1303.03 PRESSAVG: 1902800 598.753 40.9878 227.99 40.9878 607.102 -18.5369 237.71 -24.5499 -1179.3 GPRESSAVG: 1902800 603.412 42.5604 223.425 40.4958 601.516 -6.03453 238.829 -29.225 -1172.54 ENERGY: 1902800 6381.4115 12114.8225 4982.1078 232.6291 -113473.5062 1030.7146 1.7514 0.0000 35336.2953 -53393.7739 309.5946 -88730.0692 -53197.1070 307.9891 -12270.0076 -216.9716 454093.0170 8.8511 10.7963 SMD 1902900 -17.6703 -4.47457 -13.3988 0 0 -87.6261 PRESSURE: 1902900 -11201.1 -284.688 314.022 -284.688 -11654.8 410.708 325.037 400.256 -13342.4 GPRESSURE: 1902900 943.631 -230.732 217.447 -117.226 737.231 297.555 188.291 154.42 -1144.09 PRESSAVG: 1902900 595.268 1.63733 135.189 1.63733 527.094 5.95843 144.712 -4.36511 -1234.58 GPRESSAVG: 1902900 601.152 16.8934 141.362 -5.12425 536.425 0.945329 148.77 1.35042 -1233.96 ENERGY: 1902900 6359.4274 12248.6819 4998.6845 252.1699 -113652.8398 1226.7675 1.4409 0.0000 35110.3673 -53455.3004 307.6152 -88565.6677 -53263.9106 308.7255 -12066.0723 178.9243 454014.4921 -37.4077 -32.1284 SMD 1903000 -17.7005 -4.47176 -13.47 0 0 -63.2419 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1903000 -11629.4 290.045 -83.1675 290.045 -11947.2 168.445 -71.6094 171.79 -13186.5 GPRESSURE: 1903000 746.419 205.744 25.3091 172.261 555.424 -119.793 -59.4029 121.163 -1032.54 PRESSAVG: 1903000 715.012 25.2993 194.861 25.2993 590.29 21.022 206.819 17.0636 -1250.12 GPRESSAVG: 1903000 710.165 4.11221 189.384 34.5408 584.007 2.90176 207.516 -0.928607 -1242.97 TIMING: 1903000 CPU: 14762.9, 0.0229941/step Wall: 14762.9, 0.0229941/step, 34.21 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1903000 6356.3951 12212.2475 4974.5684 246.6529 -113719.7904 1294.2923 0.7279 0.0000 35166.9785 -53467.9278 308.1112 -88634.9063 -53280.4780 308.7480 -12254.3638 89.7675 454593.5795 18.3936 17.0687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1903000 WRITING COORDINATES TO DCD FILE AT STEP 1903000 WRITING COORDINATES TO RESTART FILE AT STEP 1903000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1903000 FINISHED WRITING RESTART VELOCITIES SMD 1903100 -17.6029 -4.38083 -13.5665 0 0 -30.0586 PRESSURE: 1903100 -12210.4 -190.255 44.3994 -190.255 -11682.2 77.8925 60.4792 72.9419 -13639.5 GPRESSURE: 1903100 202.196 -112.663 21.4061 -129.65 792.861 125.726 -95.7656 167.844 -1458.1 PRESSAVG: 1903100 637.417 -43.3602 109.234 -43.3602 522.197 17.8402 126.089 13.7881 -1133.74 GPRESSAVG: 1903100 636.825 -45.2422 108.245 -44.2638 523.2 44.8 124.448 28.6819 -1145.57 ENERGY: 1903100 6436.9967 12155.0539 4997.7616 252.0870 -113505.6589 1111.2751 1.1892 0.0000 35097.3425 -53453.9528 307.5011 -88551.2954 -53269.8138 308.9296 -12510.7169 -154.3469 454831.4978 8.6259 4.8179 SMD 1903200 -17.5661 -4.22947 -13.3881 0 0 -92.3835 PRESSURE: 1903200 -12132 -163.553 390.466 -163.553 -12170.5 2.80556 406.605 2.01294 -13533.6 GPRESSURE: 1903200 693.187 36.1231 187.903 33.0282 190.789 35.0225 239.806 30.2216 -1165.07 PRESSAVG: 1903200 704.96 6.72961 71.26 6.72961 501.402 -114.532 87.7974 -117.614 -1264.85 GPRESSAVG: 1903200 709.372 23.467 78.0379 14.3912 503.437 -122.183 90.3072 -122.589 -1267.63 ENERGY: 1903200 6406.8891 12322.5872 4982.4753 243.0362 -113762.0509 1149.4728 1.1023 0.0000 35197.5001 -53458.9880 308.3786 -88656.4882 -53270.8521 308.6458 -12612.0478 -93.6974 454704.5867 -19.4945 -18.2741 LDB: ============= START OF LOAD BALANCING ============== 14775.1 LDB: ============== END OF LOAD BALANCING =============== 14775.1 SMD 1903300 -17.3413 -4.41592 -13.0333 0 0 -215.993 PRESSURE: 1903300 -11902.5 -228.409 298.138 -228.409 -11117.8 -71.3116 312.992 -70.4221 -13350.7 GPRESSURE: 1903300 455.871 55.2546 105.708 -59.2029 1051.68 -18.5654 238.382 21.2475 -1119.5 PRESSAVG: 1903300 639.099 -33.4498 187.222 -33.4498 498.247 39.4055 202.156 36.1612 -1148.23 GPRESSAVG: 1903300 628.47 -35.716 186.527 -35.1685 494.599 32.6709 195.748 31.0377 -1151.72 ENERGY: 1903300 6412.2072 12214.1820 4951.4579 257.7268 -113439.3412 1163.3734 0.9991 0.0000 34968.8978 -53470.4971 306.3757 -88439.3948 -53281.6002 308.0610 -12123.6901 129.3506 455569.1645 -3.6280 -9.5504 LDB: ============= START OF LOAD BALANCING ============== 14777.4 LDB: TIME 14777.5 LOAD: AVG 1.50384 MAX 1.54688 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22365 LDB: TIME 14777.5 LOAD: AVG 1.50384 MAX 1.54688 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22365 LDB: ============== END OF LOAD BALANCING =============== 14777.5 SMD 1903400 -16.9334 -4.35155 -12.9577 0 0 -242.584 PRESSURE: 1903400 -11657.6 87.0157 -14.5447 87.0157 -11468.9 -125.126 -0.768496 -131.48 -13903.7 GPRESSURE: 1903400 662.609 -18.649 -11.7044 -56.8084 718.614 -269.791 -44.5487 -97.3547 -1519.13 PRESSAVG: 1903400 617.386 -17.7614 71.3855 -17.7614 630.185 -103.725 85.2198 -105.826 -1169.46 GPRESSAVG: 1903400 623.957 -25.4722 76.3535 -28.5988 623.867 -102.377 86.4188 -98.2456 -1163.25 ENERGY: 1903400 6399.9129 12270.9894 4987.0585 247.1862 -113605.1565 1151.9485 1.1646 0.0000 35090.5295 -53456.3669 307.4414 -88546.8964 -53269.1403 307.8562 -12343.4089 -45.9682 455255.8481 26.0375 28.1917 SMD 1903500 -16.7086 -4.12658 -12.8059 0 0 -295.678 PRESSURE: 1903500 -11335.8 -24.3841 73.4021 -24.3841 -10834 149.465 83.9229 147.333 -12409.8 GPRESSURE: 1903500 780.057 60.4015 78.9253 -62.6516 1330.53 34.9193 -12.6203 55.2836 -488.885 PRESSAVG: 1903500 477.951 13.9452 98.2838 13.9452 690.948 -43.2249 113.516 -45.6786 -1325.12 GPRESSAVG: 1903500 486.323 18.1521 103.84 7.66404 700.518 -38.2053 112.615 -59.4136 -1328.27 ENERGY: 1903500 6286.2574 12364.4221 4964.9556 252.4890 -113926.4777 1327.1091 0.3692 0.0000 35285.4944 -53445.3810 309.1496 -88730.8754 -53260.3046 308.0129 -11526.5354 540.5688 455451.1658 -52.0721 -47.1436 SMD 1903600 -17.0572 -4.02193 -12.9329 0 0 -251.901 PRESSURE: 1903600 -12122.3 119.308 180.092 119.308 -11495.3 328.144 192.514 321.156 -13029 GPRESSURE: 1903600 306.219 52.3816 85.8534 82.9256 727.692 136.665 26.7501 262.027 -1368.18 PRESSAVG: 1903600 600.202 105.631 153.336 105.631 748.159 18.5449 166.706 14.5544 -1288.57 GPRESSAVG: 1903600 598.563 106.868 138.596 111.057 745.874 1.24451 167.54 27.1082 -1286.77 ENERGY: 1903600 6398.1491 12159.8303 5024.2145 267.8112 -113740.3729 1350.8920 1.2171 0.0000 35173.0432 -53365.2157 308.1643 -88538.2589 -53185.9682 308.3865 -12215.5188 -111.4246 455235.0201 19.9317 19.2223 SMD 1903700 -16.9873 -4.1615 -13.1186 0 0 -187.746 PRESSURE: 1903700 -11913.8 407.749 191.049 407.749 -11840.1 170.302 207.031 168.07 -13630.3 GPRESSURE: 1903700 356.726 233.581 193.403 294.095 476.295 -83.9333 97.8809 -12.2424 -1511.35 PRESSAVG: 1903700 519.697 181.02 173.533 181.02 591.495 48.9989 184.313 44.6944 -1136.58 GPRESSAVG: 1903700 512.375 178.38 181.155 187.408 593.829 48.8339 168.953 37.272 -1128.02 ENERGY: 1903700 6444.3361 12304.3072 4989.3369 252.7144 -113627.1132 1248.4680 1.1326 0.0000 35119.1184 -53267.6996 307.6919 -88386.8180 -53092.0087 308.8176 -12461.4161 -226.1110 455541.1194 -8.4618 -7.2719 SMD 1903800 -16.8687 -4.2375 -13.4274 0 0 -80.8043 PRESSURE: 1903800 -12612.4 180.206 267.31 180.206 -11829 -116.686 277.532 -119.721 -13309.6 GPRESSURE: 1903800 112.673 290.081 71.4388 187.779 483.824 -263.905 85.5423 -145.831 -1100.21 PRESSAVG: 1903800 455.168 131.072 161.964 131.072 606.504 68.4277 174.916 66.9062 -1118.77 GPRESSAVG: 1903800 458.761 139.674 157.818 126.681 601.652 84.4836 196.757 81.7009 -1128.34 ENERGY: 1903800 6408.9183 12186.3447 4955.6644 258.1643 -113389.5036 1133.8670 0.7917 0.0000 35100.7498 -53345.0034 307.5309 -88445.7532 -53154.5260 308.5658 -12583.6675 -167.9042 455968.9612 -19.0330 -22.6430 SMD 1903900 -16.677 -3.99282 -13.1128 0 0 -190.451 PRESSURE: 1903900 -11667 144.84 358.001 144.84 -12329.2 -117.69 363.51 -136.643 -12926 GPRESSURE: 1903900 883.568 123.86 349.488 40.9525 535.833 -212.638 77.8677 -240.562 -872.556 PRESSAVG: 1903900 544.251 68.2505 175.167 68.2505 642.778 -46.2788 184.297 -60.5802 -1157.3 GPRESSAVG: 1903900 538.75 62.5485 180.052 67.1074 651.654 -47.1803 185.881 -68.375 -1163.36 ENERGY: 1903900 6447.3891 12272.6201 5002.1537 274.3265 -113867.7242 1532.7892 1.1441 0.0000 34917.3952 -53419.9063 305.9245 -88337.3015 -53235.1692 307.5379 -12307.4038 182.2818 454955.5105 9.9084 9.0139 SMD 1904000 -16.8397 -3.65064 -13.3766 0 0 -99.14 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1904000 -11696.3 45.755 61.6352 45.755 -11535.9 327.154 64.9948 308.623 -13309.7 GPRESSURE: 1904000 782.508 56.2358 -100.223 65.3711 791.234 241.533 -118.706 158.918 -1070.39 PRESSAVG: 1904000 551.523 48.4238 179.398 48.4238 596.036 1.67347 181.368 -17.7497 -1146.58 GPRESSAVG: 1904000 553.923 36.3448 177.266 46.8399 589.871 2.02983 166.527 -17.2318 -1144.33 TIMING: 1904000 CPU: 14785.9, 0.022982/step Wall: 14785.9, 0.022982/step, 34.1858 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1904000 6504.0647 12187.1389 4989.7337 272.0411 -113528.8854 1211.9971 1.9855 0.0000 34986.0412 -53375.8832 306.5259 -88361.9244 -53190.0960 308.0396 -12180.6531 167.7832 454893.1376 0.3270 -0.1789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1904000 WRITING COORDINATES TO DCD FILE AT STEP 1904000 WRITING COORDINATES TO RESTART FILE AT STEP 1904000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1904000 FINISHED WRITING RESTART VELOCITIES SMD 1904100 -16.813 -3.1961 -13.5699 0 0 -32.3384 PRESSURE: 1904100 -11443.9 167.091 -297.169 167.091 -11141.7 91.263 -292.52 78.4284 -13019.9 GPRESSURE: 1904100 1022.6 118.443 -157.934 -20.4431 992.88 33.0599 -123.352 63.8893 -886.102 PRESSAVG: 1904100 536.222 12.1089 37.9618 12.1089 645.828 54.9649 42.5065 39.0884 -1111.54 GPRESSAVG: 1904100 541.06 23.2557 35.3251 26.7185 644.941 53.2077 44.1325 39.4742 -1107.97 ENERGY: 1904100 6435.8726 12249.9206 5033.8281 256.4558 -113885.7210 1468.3265 1.1745 0.0000 35088.5337 -53351.6091 307.4239 -88440.1428 -53166.3870 308.8843 -11868.5009 376.4598 454324.8337 23.5042 26.0118 SMD 1904200 -16.9065 -3.45345 -13.6615 0 0 -0.864886 PRESSURE: 1904200 -12336.9 109.248 -50.9317 109.248 -11760.7 111.338 -47.4851 105.674 -13032.8 GPRESSURE: 1904200 188.555 -48.0803 -86.9784 -31.5019 433.772 293.81 51.0585 178.068 -1012.84 PRESSAVG: 1904200 510.306 -7.45197 36.6123 -7.45197 598.228 73.6808 40.4648 62.052 -1112.92 GPRESSAVG: 1904200 511.752 -16.9372 43.3423 -10.007 603.156 75.8816 58.3892 60.5922 -1117.16 ENERGY: 1904200 6441.8663 12318.2600 5008.1096 248.1843 -113662.1226 1233.9853 0.9804 0.0000 35006.2356 -53404.5011 306.7029 -88410.7367 -53217.2748 308.5653 -12376.7907 -130.1712 455213.3673 -1.4611 -0.7493 SMD 1904300 -17.3092 -3.87372 -13.8806 0 -0 74.8912 PRESSURE: 1904300 -11139.8 116.948 81.4479 116.948 -11679.5 66.4917 80.5231 65.0733 -13280.3 GPRESSURE: 1904300 933.114 5.08205 51.3103 25.4889 715.987 250.577 231.73 -4.47206 -1143.04 PRESSAVG: 1904300 572.342 -61.4531 185.946 -61.4531 656.371 77.2549 186.45 75.4994 -1184.09 GPRESSAVG: 1904300 566.507 -50.9751 185.625 -68.8793 657.297 72.9949 167.632 77.9486 -1174.54 ENERGY: 1904300 6454.9053 12198.4649 4970.0187 239.3935 -113457.2400 1130.9925 1.2903 0.0000 34990.1764 -53471.9984 306.5622 -88462.1749 -53286.8415 307.6226 -12033.2245 168.6878 454891.3300 14.8744 16.4221 SMD 1904400 -17.1227 -3.71707 -13.7897 0 -0 42.9659 PRESSURE: 1904400 -11818.3 147.037 509.454 147.037 -11509.7 171.258 504.779 164.372 -13318.2 GPRESSURE: 1904400 591.18 115.932 396.161 342.382 637.692 255.487 251.466 132.724 -1224.36 PRESSAVG: 1904400 602.878 -35.5546 154.282 -35.5546 557.335 33.7273 152.452 29.9989 -1186.37 GPRESSAVG: 1904400 605.574 -38.0595 152.13 -39.5342 555.169 27.5509 152.417 30.5537 -1193.67 ENERGY: 1904400 6391.7910 12238.7080 4996.5750 228.2761 -113704.7038 1256.6563 1.8052 0.0000 35069.7651 -53521.1272 307.2595 -88590.8923 -53341.0182 308.3995 -12215.3901 1.5030 454707.8665 -8.7200 -10.9741 SMD 1904500 -17.1449 -3.51029 -13.4478 0 0 -76.1439 PRESSURE: 1904500 -11785.9 118.583 290.252 118.583 -12417.2 182.727 288.721 171.569 -13715.9 GPRESSURE: 1904500 809.725 156.839 295.008 16.3473 353.237 11.571 340.308 130.199 -1204.05 PRESSAVG: 1904500 632.717 52.3351 119.356 52.3351 473.359 1.16116 115.089 -10.3027 -1125.7 GPRESSAVG: 1904500 631.097 57.9287 119.614 56.7865 477.735 4.86827 120.023 -11.7016 -1129.07 ENERGY: 1904500 6494.1491 12190.0554 5028.4663 245.6035 -113733.0717 1136.5055 1.8446 0.0000 35129.1499 -53507.2974 307.7798 -88636.4473 -53321.7214 308.1032 -12639.6932 -13.6963 455157.0982 -6.5406 -6.7475 SMD 1904600 -17.106 -3.83737 -12.8428 0 0 -286.668 PRESSURE: 1904600 -12012.5 258.294 213.445 258.294 -12249.8 -154.843 215.084 -158.781 -13502 GPRESSURE: 1904600 567.714 68.0393 201.415 149.421 309.451 -60.8075 61.8942 -116.376 -1294.7 PRESSAVG: 1904600 687.451 73.1899 73.8862 73.1899 455.873 61.3405 73.2611 54.0886 -1108.9 GPRESSAVG: 1904600 681.395 69.1402 69.9089 75.5732 452.361 70.6092 85.0742 43.5191 -1108.36 ENERGY: 1904600 6458.8005 12185.7994 4983.5177 235.2040 -113780.0763 1235.4217 2.0160 0.0000 35100.6660 -53578.6509 307.5302 -88679.3170 -53398.6551 307.9970 -12588.0912 -139.1795 454464.1573 11.4747 8.4661 SMD 1904700 -17.0387 -4.0462 -12.851 0 0 -284.167 PRESSURE: 1904700 -12352.4 107.647 123.449 107.647 -11921.9 68.9483 133.149 77.9531 -13669.7 GPRESSURE: 1904700 57.9349 21.3624 49.9524 -41.1138 436.165 103.517 1.57841 -82.8884 -1652.47 PRESSAVG: 1904700 729.408 134.925 233.283 134.925 500.323 6.92795 238.362 10.7995 -1162.71 GPRESSAVG: 1904700 724.546 127.47 237.249 133.456 497.019 12.4137 226.37 20.4855 -1163.66 ENERGY: 1904700 6482.0593 12280.6532 5034.0236 234.6575 -113766.3040 1003.0801 1.4252 0.0000 35023.1607 -53707.2444 306.8512 -88730.4050 -53525.2374 307.8294 -12647.9862 -386.1231 454962.8811 22.3400 19.3022 SMD 1904800 -16.8428 -4.1137 -13.1378 0 0 -184.893 PRESSURE: 1904800 -11007.1 -217.718 103.609 -217.718 -11262.6 38.6511 109.191 44.4853 -12800.2 GPRESSURE: 1904800 1134.14 -17.95 -40.03 -238.66 1036.38 -166.101 125.954 -67.9922 -561.32 PRESSAVG: 1904800 702.529 106.422 148.612 106.422 437.519 39.7063 156.543 49.8984 -1165.1 GPRESSAVG: 1904800 705.437 108.777 146.323 100.549 432.559 28.2542 156.133 51.2891 -1155.26 ENERGY: 1904800 6397.2067 12283.4802 4989.5750 244.6427 -113828.5590 1229.9502 1.1114 0.0000 34983.1455 -53699.4473 306.5006 -88682.5927 -53514.2850 307.4923 -11689.9681 536.3995 453620.6785 -8.3509 -5.7531 SMD 1904900 -16.7987 -4.7336 -12.8903 0 0 -271.199 PRESSURE: 1904900 -11612.8 289.271 347.033 289.271 -11256.3 68.2368 353.433 77.8919 -12752.1 GPRESSURE: 1904900 471.028 -19.2673 404.335 121.916 804.928 -168.879 259.153 -12.3597 -805.075 PRESSAVG: 1904900 585.843 76.1305 243.855 76.1305 531.442 43.2085 248.664 50.4255 -1189.19 GPRESSAVG: 1904900 594.867 64.7163 248.346 87.7311 532.365 48.4452 249.715 52.2915 -1196.1 ENERGY: 1904900 6347.7610 12219.7731 5007.1418 259.4612 -113849.1072 1284.9208 0.9951 0.0000 35026.7496 -53702.3047 306.8826 -88729.0543 -53512.1100 307.0961 -11873.7317 156.9604 454540.0779 -23.9693 -22.9542 SMD 1905000 -16.4056 -4.61528 -12.9277 0 0 -258.559 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1905000 WRITING COORDINATES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1905000 -12077.9 241.163 203.757 241.163 -11835.7 -233.187 213.32 -218.554 -13285.9 GPRESSURE: 1905000 332.438 19.9959 163.238 193.01 229.379 -247.164 163.401 -268.176 -1256.4 PRESSAVG: 1905000 578.329 67.2544 73.9038 67.2544 704.671 -104.675 84.1242 -92.9671 -1203.7 GPRESSAVG: 1905000 570.328 73.2086 71.8662 57.4753 701.407 -97.8863 87.5529 -97.2524 -1195.84 TIMING: 1905000 CPU: 14808.9, 0.0229792/step Wall: 14808.9, 0.0229792/step, 34.1752 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1905000 6452.2257 12241.1768 5010.6007 253.5245 -113788.8736 1172.9647 1.9970 0.0000 34900.2809 -53756.1031 305.7746 -88656.3840 -53568.4083 306.9839 -12399.8345 -231.5269 454627.1019 26.4351 25.2975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1905000 SMD 1905100 -17.092 -4.00372 -12.8081 0 0 -300.463 PRESSURE: 1905100 -11261.7 126.883 57.5733 126.883 -11479.2 -48.8812 72.5675 -39.6961 -13133.7 GPRESSURE: 1905100 1212.93 -52.4894 -30.9841 -116.515 938.623 -34.648 212.922 -92.1774 -884.42 PRESSAVG: 1905100 649.708 62.0343 109.397 62.0343 655.63 -35.2235 121.061 -21.2491 -1247.69 GPRESSAVG: 1905100 653.3 60.7221 100.727 67.8131 666.472 -48.3187 115.446 -8.84578 -1247.04 ENERGY: 1905100 6352.1593 12134.9846 5042.7549 244.5750 -114088.8146 1419.4474 1.9694 0.0000 35070.1778 -53822.7461 307.2631 -88892.9239 -53639.0397 308.2699 -11958.1809 422.3781 454370.0196 19.2165 24.2424 SMD 1905200 -17.2298 -3.12629 -12.9566 0 0 -249.225 PRESSURE: 1905200 -12090.6 -157.757 275.943 -157.757 -11233.5 389.449 293.027 395.784 -13664.1 GPRESSURE: 1905200 318.57 -246.839 237.607 -140.936 560.148 440.816 196.36 297.52 -1537.78 PRESSAVG: 1905200 547.859 30.9152 109.293 30.9152 712.084 -7.08456 125.839 0.808195 -1229.27 GPRESSAVG: 1905200 551.462 41.8301 115.431 25.2416 701.851 5.31653 120.513 -0.53704 -1231.43 ENERGY: 1905200 6414.8237 12092.4733 5006.3906 268.1847 -113716.1770 1065.0910 3.0149 0.0000 35052.1038 -53814.0950 307.1047 -88866.1987 -53618.4466 306.7767 -12329.3987 -219.6885 455049.1511 10.2259 7.2951 SMD 1905300 -17.1266 -3.6308 -13.4187 0 0 -89.0365 PRESSURE: 1905300 -12625.4 -84.5282 226.643 -84.5282 -11679.2 57.2053 231.531 59.9612 -13671.5 GPRESSURE: 1905300 339.415 -144.135 63.6409 67.1062 653.089 115.163 -100.975 -124.653 -1332.44 PRESSAVG: 1905300 519.834 79.6563 121.41 79.6563 607.116 -66.2945 132.326 -60.3675 -1153.09 GPRESSAVG: 1905300 516.218 79.5193 121.724 90.7659 608.194 -70.0915 127.626 -69.7351 -1162.12 ENERGY: 1905300 6442.8758 12117.5329 5041.2972 251.1096 -113848.7811 1084.7221 1.4616 0.0000 34999.1708 -53910.6110 306.6410 -88909.7819 -53723.4849 305.9833 -12658.7201 -113.3111 454890.5910 -8.7147 -12.5677 SMD 1905400 -17.0633 -4.42009 -13.5487 0 0 -44.2101 PRESSURE: 1905400 -12343.5 296.366 293.077 296.366 -11568.5 -193.279 295.499 -189.897 -13674.5 GPRESSURE: 1905400 250.493 184.148 169.543 52.5717 636.1 -212.368 108.848 -187.218 -1256.48 PRESSAVG: 1905400 612.092 61.3851 66.4439 61.3851 653.552 -114.849 70.0065 -113.16 -1154.15 GPRESSAVG: 1905400 614.078 63.6534 72.4708 52.7419 655.877 -124.783 84.0997 -115.638 -1142.17 ENERGY: 1905400 6475.8156 12240.6328 4990.4781 254.0808 -113838.0899 1221.0179 0.5415 0.0000 34806.6167 -53848.9065 304.9539 -88655.5232 -53669.8100 306.6053 -12528.8307 -123.2951 454863.1960 37.1635 42.5963 SMD 1905500 -17.0006 -4.07828 -13.4212 0 0 -88.8658 PRESSURE: 1905500 -11819.8 212.932 265.502 212.932 -11338.8 3.01395 265.576 8.28424 -13232.3 GPRESSURE: 1905500 546.333 -85.4127 359.989 31.3099 789.144 266.566 313.961 -126.935 -912.189 PRESSAVG: 1905500 505.754 238.129 240.037 238.129 660.826 26.3649 240.027 30.8399 -1116.94 GPRESSAVG: 1905500 494.857 227.372 236.191 239.65 657.029 36.3274 236.776 26.6127 -1117.62 ENERGY: 1905500 6473.2827 12214.1205 5026.4313 243.6548 -113815.3536 1385.5579 1.4510 0.0000 34692.5082 -53778.3473 303.9542 -88470.8555 -53596.8698 306.6008 -12130.3184 141.0957 456019.1794 16.5457 11.4203 SMD 1905600 -17.4867 -3.57945 -13.7515 0 -0 25.5465 PRESSURE: 1905600 -11217.7 505.394 183.111 505.394 -11784.2 -251.651 187.968 -238.404 -13152 GPRESSURE: 1905600 984.457 186.732 184.763 310.949 508.094 -279.189 336.024 -147.365 -854.58 PRESSAVG: 1905600 664.05 165.279 210.966 165.279 475.314 27.6761 213.432 36.7246 -1152.32 GPRESSAVG: 1905600 666.214 163.716 213.136 166.347 484.172 14.7129 214.147 41.6296 -1159.67 ENERGY: 1905600 6421.4018 12129.7267 4953.5412 254.3869 -113653.6718 1306.2605 1.6982 0.0000 34806.9044 -53779.7522 304.9564 -88586.6566 -53598.6380 306.3145 -12051.3169 212.6570 455460.3685 -4.3199 -3.0949 SMD 1905700 -17.3553 -3.68323 -13.6672 0 0 -4.11046 PRESSURE: 1905700 -11734.9 262.763 46.4757 262.763 -11555.7 -52.8348 52.2191 -32.2561 -13436.3 GPRESSURE: 1905700 465.368 12.865 69.749 57.1245 374.877 15.2989 330.393 50.7691 -1405.53 PRESSAVG: 1905700 634 105.025 105.903 105.025 467.208 -74.4492 110.108 -57.8504 -1132.2 GPRESSAVG: 1905700 638.817 109.678 97.2624 109.155 465.545 -65.9327 114.042 -63.6541 -1135.2 ENERGY: 1905700 6467.4214 12145.4295 5016.9049 259.6773 -113674.3901 1275.4212 1.8011 0.0000 34761.6322 -53746.1026 304.5598 -88507.7348 -53563.7140 306.7769 -12242.2986 -188.4298 456049.8310 -10.3321 -10.2785 SMD 1905800 -16.9366 -4.21799 -12.8903 0 0 -274.341 PRESSURE: 1905800 -11409.8 268.2 304.838 268.2 -11628.4 359.204 314.072 371.323 -13164.9 GPRESSURE: 1905800 804.284 59.6116 220.192 117.529 488.619 161.57 377.226 251.218 -1003.61 PRESSAVG: 1905800 628.367 82.7972 166.516 82.7972 408.512 114.541 173.61 130.605 -1071.23 GPRESSAVG: 1905800 630.184 95.5733 161.401 75.1359 407.275 100.407 171.445 135.623 -1069.53 ENERGY: 1905800 6465.1121 12130.7845 5022.0112 251.7728 -113735.6628 1205.9732 0.8688 0.0000 34973.4235 -53685.7167 306.4154 -88659.1402 -53505.1056 306.7559 -12067.6580 96.4304 455768.7747 -11.4506 -10.6907 SMD 1905900 -16.2665 -4.44311 -13.475 0 0 -71.5748 PRESSURE: 1905900 -11921.2 25.4128 351.84 25.4128 -12107.5 253.909 354.088 264.199 -13509.2 GPRESSURE: 1905900 492.991 -17.8352 443.013 130.125 570.011 178.889 303.57 60.1082 -1203.44 PRESSAVG: 1905900 627.557 81.0121 132.367 81.0121 425.283 -4.73367 135.684 5.39919 -1006.58 GPRESSAVG: 1905900 630.559 75.6702 140.14 93.695 425.137 -6.9675 138.298 9.2932 -1004.71 ENERGY: 1905900 6569.3631 12086.6959 5058.5047 258.1009 -114010.8190 1348.8024 0.9609 0.0000 34942.8977 -53745.4935 306.1479 -88688.3912 -53558.6506 307.6817 -12512.6013 -46.8134 454896.8736 15.4196 16.9963 SMD 1906000 -16.4986 -4.15092 -13.6313 0 0 -17.6099 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1906000 -11720.8 190.861 -207.074 190.861 -12029.3 14.538 -211.405 29.61 -13349.9 GPRESSURE: 1906000 590.382 317.498 -78.0908 252.244 469.56 -32.7117 86.1768 -78.3171 -1131.47 PRESSAVG: 1906000 584.052 77.9623 54.7067 77.9623 609.888 -16.9753 52.3293 -4.11067 -1160.89 GPRESSAVG: 1906000 575.243 77.0848 60.9426 68.474 619.166 -3.20567 43.9131 -14.4072 -1160.49 TIMING: 1906000 CPU: 14831.9, 0.0229635/step Wall: 14831.9, 0.0229635/step, 34.1455 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1906000 6376.0834 12105.7965 5022.8197 266.2340 -113901.8497 1371.0198 0.9854 0.0000 35003.0742 -53755.8367 306.6752 -88758.9108 -53569.1342 306.7759 -12366.6411 -23.8437 455122.6626 11.0159 11.3059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1906000 WRITING COORDINATES TO DCD FILE AT STEP 1906000 WRITING COORDINATES TO RESTART FILE AT STEP 1906000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1906000 FINISHED WRITING RESTART VELOCITIES SMD 1906100 -16.9689 -3.9176 -13.3131 0 0 -128.518 PRESSURE: 1906100 -11098.1 41.1964 5.93164 41.1964 -11927.2 -19.3484 3.3789 -12.0804 -13490.3 GPRESSURE: 1906100 1251.83 -28.5936 196.57 112.401 781.478 -65.5527 182.625 107.793 -1084.84 PRESSAVG: 1906100 702.146 221.292 162.029 221.292 550.032 -61.8857 159.56 -49.1155 -1255.3 GPRESSAVG: 1906100 700.054 219.166 156.295 222.914 544.487 -59.6413 173.072 -37.3909 -1251.47 ENERGY: 1906100 6383.4760 12253.2471 4988.1464 244.7311 -114192.1740 1487.5706 0.5333 0.0000 35143.8322 -53690.6372 307.9084 -88834.4694 -53501.2639 307.0345 -12171.8753 316.1589 454633.4010 -1.0394 -2.3080 SMD 1906200 -17.2688 -3.86361 -13.0605 0 0 -216.589 PRESSURE: 1906200 -11176.3 104.465 68.9844 104.465 -11674.6 -65.7385 67.9851 -56.9194 -13618.5 GPRESSURE: 1906200 1115.04 86.9326 72.4677 28.8123 639.962 -99.0064 147.951 -200.214 -1365.6 PRESSAVG: 1906200 759.957 158.909 109.974 158.909 570.094 35.2214 107.239 42.654 -1279.97 GPRESSAVG: 1906200 760.28 158.224 108.088 153.617 569.552 32.299 99.4214 52.6059 -1278.94 ENERGY: 1906200 6331.8095 12246.3428 5013.1290 250.3912 -113912.3943 1381.0644 0.6635 0.0000 35107.5221 -53581.4717 307.5903 -88688.9938 -53397.0370 308.1671 -12156.4654 129.7999 454629.0366 16.6948 16.9630 SMD 1906300 -17.0394 -4.25143 -13.2029 0 0 -167.465 PRESSURE: 1906300 -11566.3 273.396 -128.495 273.396 -11728.9 -252.329 -137.264 -242.819 -13520.4 GPRESSURE: 1906300 429.837 55.3459 50.3253 20.9081 486.531 -85.8018 -66.6036 -216.255 -1640.68 PRESSAVG: 1906300 699.547 116.987 51.0127 116.987 392.564 -14.2804 46.8442 -3.77222 -1171.22 GPRESSAVG: 1906300 705.108 111.706 47.8557 123.993 391.95 -12.7619 44.9448 -23.8428 -1175.45 ENERGY: 1906300 6340.1409 12270.7710 4969.9536 245.7401 -113728.6902 1242.5853 1.2672 0.0000 34967.5888 -53690.6432 306.3643 -88658.2321 -53499.5956 307.9263 -12271.8746 -241.4357 455259.1704 -26.3713 -26.1295 SMD 1906400 -16.6969 -4.66346 -13.3529 0 0 -115.711 PRESSURE: 1906400 -11744.9 69.9969 -155.448 69.9969 -11999.4 -49.4499 -163.638 -38.5666 -13514.3 GPRESSURE: 1906400 451.253 50.9782 -76.0043 227.53 450.073 55.0268 -105.792 123.242 -1490.77 PRESSAVG: 1906400 765.418 165.082 99.4008 165.082 472.181 -45.7412 91.2566 -36.565 -1153.76 GPRESSAVG: 1906400 760.356 165.911 104.312 153.447 474.429 -47.7372 93.0412 -30.0717 -1155.29 ENERGY: 1906400 6346.8033 12233.2168 5014.9342 220.2606 -113506.8725 1124.0687 2.1726 0.0000 34984.0346 -53581.3816 306.5084 -88565.4162 -53400.9905 306.9280 -12419.5442 -196.4817 456172.1975 27.9461 26.4988 SMD 1906500 -17.4556 -4.99374 -13.2477 0 0 -152.611 PRESSURE: 1906500 -11489.7 15.0997 200.072 15.0997 -12173.3 -181.871 200.435 -177.673 -13626.3 GPRESSURE: 1906500 582.015 161.858 178.64 191.921 220.455 -56.2789 226.221 -24.4671 -1448.6 PRESSAVG: 1906500 658.036 62.2192 107.649 62.2192 424.618 -24.1481 103.443 -15.603 -1067.75 GPRESSAVG: 1906500 665.453 74.4704 120.006 68.7469 424.138 -17.1989 106.448 -18.1033 -1067.3 ENERGY: 1906500 6430.5120 12185.0740 4992.1885 233.8505 -113689.9729 1372.9896 1.5425 0.0000 34905.2666 -53568.5492 305.8182 -88473.8157 -53387.9144 307.3650 -12429.7675 -215.3768 455785.6917 4.9678 7.4306 SMD 1906600 -17.2948 -3.93908 -13.2772 0 0 -142.701 PRESSURE: 1906600 -10924 151.84 261.254 151.84 -11231.1 266.582 260.164 267.927 -13365.6 GPRESSURE: 1906600 1085.98 57.0559 241.272 186.592 711.598 286.151 178.493 83.1525 -1412.26 PRESSAVG: 1906600 748.808 186.612 106.185 186.612 386 17.8255 106.331 20.0105 -1227.68 GPRESSAVG: 1906600 749.373 182.676 92.1969 184.372 385.872 17.3448 96.5958 27.1292 -1227.58 ENERGY: 1906600 6280.8200 12251.1569 5059.3745 246.6025 -113775.5200 1294.2971 1.5696 0.0000 35185.2479 -53456.4515 308.2713 -88641.6994 -53263.3646 307.5355 -11840.2279 128.4390 456115.5204 -30.9588 -30.7781 SMD 1906700 -16.8603 -3.92265 -13.7945 0 -0 36.6555 PRESSURE: 1906700 -11940.4 380.009 -30.7556 380.009 -12050.5 319.945 -29.0682 317.547 -13355.4 GPRESSURE: 1906700 480.032 163.006 51.5396 258.235 369.132 265.54 108.038 88.3457 -1309.22 PRESSAVG: 1906700 706.404 110.506 118.624 110.506 475.425 9.81699 118.669 9.51114 -1127.08 GPRESSAVG: 1906700 705.081 99.2388 132.481 121.601 478.818 8.41653 122.155 4.92365 -1134.32 ENERGY: 1906700 6261.8752 12331.3512 4979.0417 267.6170 -113904.4764 1410.0814 2.7768 0.0000 35111.1987 -53540.5345 307.6225 -88651.7333 -53348.3532 308.1560 -12448.7888 -153.3527 456086.3878 18.2487 16.5272 SMD 1906800 -16.2562 -4.13 -13.9876 0 -0 103.396 PRESSURE: 1906800 -10901.1 204.036 211.185 204.036 -12086.3 46.0144 212.406 44.2738 -13349.7 GPRESSURE: 1906800 1184.67 130.303 347.322 -1.07871 526.01 232.808 255.813 -2.01079 -1180.39 PRESSAVG: 1906800 782.379 116.203 154.928 116.203 303.066 -61.8408 158.076 -62.1595 -1178.07 GPRESSAVG: 1906800 776.814 130.325 147.938 106.266 309.308 -50.8092 161.774 -64.2817 -1168.03 ENERGY: 1906800 6411.4156 12282.1448 4981.4912 251.8933 -114018.5844 1429.9744 2.3099 0.0000 35202.3276 -53457.0277 308.4209 -88659.3552 -53266.5654 308.4017 -12112.3837 176.7647 455610.3978 -30.8762 -27.3036 SMD 1906900 -16.923 -4.08151 -13.5966 0 0 -32.8083 PRESSURE: 1906900 -11409.5 30.522 242.789 30.522 -11809.6 -184.602 250.073 -193.232 -12923.9 GPRESSURE: 1906900 763.844 82.2708 330.378 133.891 580.411 -95.4609 184.36 -260.732 -767.145 PRESSAVG: 1906900 771.101 95.3083 102.285 95.3083 345.07 -22.7206 104.047 -27.4724 -1054.08 GPRESSAVG: 1906900 768.022 91.9264 97.3446 103.195 343.538 -35.2597 99.0874 -25.25 -1051.85 ENERGY: 1906900 6393.9227 12221.4755 4959.8915 247.9104 -113673.3005 1380.9996 1.9411 0.0000 34959.5863 -53507.5735 306.2942 -88467.1598 -53328.3111 308.8067 -12047.6715 192.3698 455610.2436 20.6979 19.9046 SMD 1907000 -16.9523 -4.1377 -13.4799 0 0 -73.6854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1907000 -11489.1 106.969 173.901 106.969 -12362.8 21.6592 184.921 16.1717 -12973.9 GPRESSURE: 1907000 977.958 29.9578 296.007 4.20369 595.333 -35.2836 194.636 -144.353 -738.654 PRESSAVG: 1907000 720.957 93.173 226.425 93.173 432.533 -20.6062 235.428 -29.2636 -1233.43 GPRESSAVG: 1907000 724.43 86.7493 223.923 86.7526 431.453 -17.7574 228.06 -31.5343 -1237.9 TIMING: 1907000 CPU: 14854.8, 0.0228973/step Wall: 14854.8, 0.0228973/step, 34.0407 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1907000 6414.0558 12345.7859 5007.7589 246.0163 -114046.5529 1397.8444 2.4976 0.0000 35157.5661 -53475.0280 308.0287 -88632.5941 -53286.6814 308.4500 -12275.2834 278.2122 453875.9957 -26.6465 -27.3390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1907000 WRITING COORDINATES TO DCD FILE AT STEP 1907000 WRITING COORDINATES TO RESTART FILE AT STEP 1907000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1907000 FINISHED WRITING RESTART VELOCITIES SMD 1907100 -16.5556 -4.55273 -13.279 0 0 -143.806 PRESSURE: 1907100 -11541.8 -208.687 -103.145 -208.687 -11965.5 -125.479 -97.3758 -129.649 -13832.8 GPRESSURE: 1907100 360.869 -101.386 -14.0499 -113.987 342.605 -182.577 51.7574 59.1265 -1588.04 PRESSAVG: 1907100 724.477 157.153 106.002 157.153 522.395 -115.849 115.862 -122.268 -1172.77 GPRESSAVG: 1907100 731.777 172.481 108.753 153.295 515.005 -108.913 120.285 -109.089 -1173.13 ENERGY: 1907100 6398.1209 12428.3981 4961.5169 246.9990 -113816.8031 1168.1092 2.0750 0.0000 35137.2744 -53474.3095 307.8509 -88611.5839 -53279.3050 309.1633 -12446.6949 -294.8549 454815.6466 24.7008 24.5523 SMD 1907200 -16.5655 -4.29223 -13.3479 0 0 -120.223 PRESSURE: 1907200 -11220.3 403.169 33.298 403.169 -11198.5 -321.539 34.9181 -325.118 -13541.3 GPRESSURE: 1907200 669.605 291.977 165.411 158.011 931.134 71.6808 41.7485 -127.908 -1448.39 PRESSAVG: 1907200 581.063 43.5398 156.974 43.5398 636.302 -102.233 158.968 -106.241 -1207.65 GPRESSAVG: 1907200 581.833 29.2229 153.241 45.4453 631.357 -106.235 168.9 -110.849 -1213.46 ENERGY: 1907200 6428.1461 12323.5086 5011.0662 248.5911 -113825.9413 1316.9628 1.9469 0.0000 35005.5912 -53490.1284 306.6972 -88495.7196 -53307.7683 308.6113 -11986.7328 50.7828 454899.3384 3.2386 -0.0895 LDB: ============= START OF LOAD BALANCING ============== 14867 LDB: ============== END OF LOAD BALANCING =============== 14867 SMD 1907300 -16.6834 -4.47316 -13.1797 0 0 -179.024 PRESSURE: 1907300 -11823.5 -213.309 12.0738 -213.309 -11446.7 -265.769 12.7025 -277.144 -13407.5 GPRESSURE: 1907300 529.699 -83.3298 256.993 -155.424 948.124 -75.8166 239.188 -71.1368 -1129.25 PRESSAVG: 1907300 561.824 98.341 58.5867 98.341 586.971 -86.1693 61.1683 -93.9407 -1256.19 GPRESSAVG: 1907300 560.849 100.873 69.6323 96.7199 592.803 -85.7577 54.6402 -97.9878 -1253.44 ENERGY: 1907300 6491.8704 12234.0692 5024.0018 250.9749 -113928.9972 1346.4191 1.0521 0.0000 35136.0192 -53444.5905 307.8399 -88580.6097 -53264.4935 308.7708 -12225.9073 116.1909 455321.7339 -35.7983 -33.2616 LDB: ============= START OF LOAD BALANCING ============== 14869.3 LDB: TIME 14869.3 LOAD: AVG 1.50725 MAX 1.54647 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22498 LDB: TIME 14869.3 LOAD: AVG 1.50725 MAX 1.54647 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22498 LDB: ============== END OF LOAD BALANCING =============== 14869.3 SMD 1907400 -17.6066 -4.08926 -13.0202 0 0 -234.783 PRESSURE: 1907400 -12019.5 -88.94 277.715 -88.94 -11503.4 -275.632 280.501 -284.58 -13388.2 GPRESSURE: 1907400 250.248 -156.692 427.624 -11.9275 598.858 -106.124 231.474 -121.388 -1247.22 PRESSAVG: 1907400 483.838 73.5715 58.8352 73.5715 711.159 -112.529 58.8069 -119.676 -1131.7 GPRESSAVG: 1907400 478.038 78.6526 64.5188 78.024 703.704 -105.848 56.934 -121.867 -1123.52 ENERGY: 1907400 6307.5154 12323.9213 5023.1245 233.3129 -113400.2021 1131.5775 0.3231 0.0000 35087.8956 -53292.5318 307.4183 -88380.4274 -53099.0498 307.9348 -12303.6947 -132.7035 455445.3914 21.1008 19.4058 SMD 1907500 -17.1537 -3.9577 -13.4326 0 0 -91.8646 PRESSURE: 1907500 -12170.5 69.7092 342.234 69.7092 -11649.4 -266.464 347.351 -275.334 -13527.5 GPRESSURE: 1907500 -20.3679 101.79 422.413 137.47 243.281 -212.292 235.309 -60.8848 -1541.68 PRESSAVG: 1907500 525.451 67.4707 134.62 67.4707 609.353 -84.6055 141.545 -96.2194 -1156.25 GPRESSAVG: 1907500 526.445 65.3394 117.41 58.011 613.321 -92.0835 151.931 -94.6503 -1168.22 ENERGY: 1907500 6402.2413 12195.7034 4986.6860 252.5775 -113319.9765 1058.6986 1.3909 0.0000 35240.0579 -53182.6209 308.7515 -88422.6787 -52995.7762 308.6547 -12449.1146 -439.5901 454755.0494 -7.1488 -9.4858 SMD 1907600 -16.7875 -3.79297 -13.3402 0 0 -124.315 PRESSURE: 1907600 -11954.7 -393.597 300.311 -393.597 -11678.2 -276.485 308.648 -291.047 -12973.3 GPRESSURE: 1907600 545.923 -126.77 130.454 -142.987 385.159 -60.9237 189.965 -163.242 -993.4 PRESSAVG: 1907600 523.263 121.263 145.123 121.263 647.721 -36.3401 152.14 -49.5891 -1165.76 GPRESSAVG: 1907600 528.936 117.837 148.073 130.719 644.112 -28.3175 140.593 -58.6726 -1153.63 ENERGY: 1907600 6448.1237 12285.1492 5023.8259 259.4830 -113603.6829 1276.9993 1.6282 0.0000 35099.4748 -53208.9988 307.5198 -88308.4736 -53027.1341 308.7972 -12202.0716 -20.7727 454668.9256 1.7397 6.4717 SMD 1907700 -17.1634 -3.81962 -13.2783 0 0 -146.147 PRESSURE: 1907700 -11686.1 200.052 407.252 200.052 -11865.9 373.807 408.542 360.305 -12648.2 GPRESSURE: 1907700 552.894 160.606 261.004 171.292 556.688 597.391 247.128 263.839 -722.83 PRESSAVG: 1907700 586.273 -1.67871 182.67 -1.67871 599.77 24.3332 188.209 13.1888 -1177.62 GPRESSAVG: 1907700 579.551 1.18532 185.927 -2.97507 610.833 20.842 184.45 22.7494 -1183.26 ENERGY: 1907700 6514.8281 12166.5238 5002.9011 250.3261 -113832.8452 1336.6979 0.8668 0.0000 35332.0178 -53228.6838 309.5572 -88560.7015 -53051.8857 309.4687 -12066.7496 128.9176 454405.2284 2.8080 2.3748 SMD 1907800 -17.256 -4.07399 -13.2413 0 0 -159.353 PRESSURE: 1907800 -11786.2 116.2 113.228 116.2 -11238.8 291.672 123.765 285.092 -13125.2 GPRESSURE: 1907800 540.988 -7.2078 21.458 -26.8746 795.884 154.796 82.8262 4.01194 -960.722 PRESSAVG: 1907800 625.145 24.89 106.062 24.89 628.733 33.8637 111.689 21.8868 -1188.15 GPRESSAVG: 1907800 632.56 24.6451 101.794 23.298 625.876 23.4585 118.737 14.7661 -1190.16 ENERGY: 1907800 6377.0169 12205.9825 4994.9524 244.7294 -113523.5837 1239.3619 1.1543 0.0000 35242.6314 -53217.7549 308.7740 -88460.3863 -53030.0133 309.2817 -12050.0465 125.3835 456270.6704 21.9081 22.7590 SMD 1907900 -16.8424 -4.20349 -13.5087 0 0 -66.8106 PRESSURE: 1907900 -11292 200.409 365.209 200.409 -11886.5 -65.5022 377.489 -85.686 -13659.4 GPRESSURE: 1907900 818.264 161.882 274.209 146.131 536.96 -157.194 372.629 -155.478 -1342.42 PRESSAVG: 1907900 627.632 35.7972 143.972 35.7972 628.341 -7.53422 155.802 -21.583 -1259.25 GPRESSAVG: 1907900 624.631 37.5305 155.313 27.7031 629.909 -7.41314 161.44 -10.2466 -1250.83 ENERGY: 1907900 6420.9075 12244.2294 5055.5568 264.6409 -113795.3722 1305.8930 2.3299 0.0000 35301.0061 -53200.8085 309.2855 -88501.8147 -53013.1227 309.2594 -12279.3105 4.2673 455499.8207 -1.0933 1.2366 SMD 1908000 -16.6357 -4.08403 -13.9947 0 -0 101.689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1908000 -12066.6 27.6538 319.397 27.6538 -11919.5 -270.755 324.26 -287.22 -13890.7 GPRESSURE: 1908000 362.929 252.228 278.672 126.339 372.189 -319.597 297.998 -217.59 -1582.8 PRESSAVG: 1908000 632.456 79.5746 129.293 79.5746 706.095 -47.3827 135.946 -67.2268 -1295.27 GPRESSAVG: 1908000 626.11 79.8131 128.241 93.1792 699.017 -38.6941 128.287 -72.4073 -1295.31 TIMING: 1908000 CPU: 14877.7, 0.0229409/step Wall: 14877.7, 0.0229409/step, 34.0992 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1908000 6445.7578 12246.9750 5011.7512 245.4036 -113324.4744 1107.4170 1.5891 0.0000 35105.1543 -53160.4265 307.5695 -88265.5807 -52977.6621 309.4039 -12625.6127 -282.5613 456862.4366 14.4285 9.9381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1908000 WRITING COORDINATES TO DCD FILE AT STEP 1908000 WRITING COORDINATES TO RESTART FILE AT STEP 1908000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1908000 FINISHED WRITING RESTART VELOCITIES SMD 1908100 -16.8024 -4.04522 -13.1937 0 0 -176.94 PRESSURE: 1908100 -12393.1 -30.4358 -19.2145 -30.4358 -11831.2 69.6781 -11.6859 61.3533 -13693.1 GPRESSURE: 1908100 365.086 151.226 105.929 140.058 500.436 19.6658 200.397 57.697 -1383.97 PRESSAVG: 1908100 621.247 64.0969 138.416 64.0969 715.741 -12.7662 146.57 -23.9302 -1276.85 GPRESSAVG: 1908100 624.059 66.8648 129.327 64.9958 716.533 -23.1362 152.519 -27.4081 -1277.75 ENERGY: 1908100 6376.5200 12285.9705 4987.5643 236.1933 -113500.3028 1387.2454 0.8636 0.0000 35008.5692 -53217.3766 306.7233 -88225.9458 -53031.1535 308.7531 -12639.1355 -172.8165 457486.7427 20.0461 20.9468 SMD 1908200 -16.6159 -3.34631 -13.4258 0 0 -96.6371 PRESSURE: 1908200 -11521.6 65.8673 315.167 65.8673 -11579.3 5.07483 326.91 -7.1724 -13392.3 GPRESSURE: 1908200 745.812 132.679 257.844 -36.5167 606.207 166.655 254.311 36.7309 -1246.26 PRESSAVG: 1908200 394.132 42.341 212.841 42.341 645.004 8.91938 223.9 1.34051 -1178.31 GPRESSAVG: 1908200 391.387 29.4115 216.954 39.2906 644.172 11.7525 218.122 2.32665 -1186.49 ENERGY: 1908200 6427.6466 12149.4708 5019.7439 240.5420 -113604.2109 1348.0004 1.1261 0.0000 35273.3018 -53144.3793 309.0427 -88417.6811 -52958.6886 308.8011 -12164.4155 35.2533 456156.1259 -46.3906 -50.3114 SMD 1908300 -16.4643 -3.61668 -13.5635 0 0 -49.1405 PRESSURE: 1908300 -11923.5 332.533 321.381 332.533 -11342.4 450.91 333.789 424.563 -13132.6 GPRESSURE: 1908300 287.69 253.993 253.123 357.368 756.039 373.528 333.268 196.116 -940.134 PRESSAVG: 1908300 608.382 92.63 149.246 92.63 660.995 19.3224 161.694 1.61175 -1167.81 GPRESSAVG: 1908300 610.57 94.9199 141.246 89.3491 655.439 22.3872 156.837 -2.13001 -1166 ENERGY: 1908300 6487.0963 12064.1511 5089.5801 239.1435 -113410.7704 1215.7054 2.3855 0.0000 35367.8413 -52944.8672 309.8710 -88312.7086 -52758.6883 308.9435 -12132.8337 34.5317 456256.1330 33.8543 33.3374 SMD 1908400 -16.5785 -3.82032 -13.3944 0 0 -108.241 PRESSURE: 1908400 -11376.6 168.033 315.48 168.033 -11485.7 83.5272 325.956 48.4095 -13366.1 GPRESSURE: 1908400 401.451 263.982 473.33 105.317 419.629 144.824 238.404 133.115 -1151.01 PRESSAVG: 1908400 544.937 129.804 163.096 129.804 599.647 75.9656 175.731 43.5924 -1164.48 GPRESSAVG: 1908400 545.418 134.779 165.84 131.659 607.576 80.3544 182.192 43.4746 -1169.27 ENERGY: 1908400 6359.0640 12220.7563 5088.8027 261.2152 -113224.2876 1099.6160 2.5271 0.0000 35303.6665 -52888.6396 309.3088 -88192.3062 -52699.4233 309.7307 -12076.1667 -109.9759 455486.8884 -6.6328 -5.4253 SMD 1908500 -17.0621 -3.72008 -13.9448 0 -0 82.6276 PRESSURE: 1908500 -11766.6 246.168 351.31 246.168 -11223.3 249.09 358.345 224.708 -13109.2 GPRESSURE: 1908500 551.405 226.961 247.841 102.039 727.87 156.65 390.844 16.4754 -974.815 PRESSAVG: 1908500 487.301 113.807 52.5554 113.807 652.072 66.7465 60.7555 36.032 -1118.64 GPRESSAVG: 1908500 489.08 112.334 62.9518 115.847 649.689 59.3903 57.1151 34.6879 -1112.72 ENERGY: 1908500 6529.0755 12066.7037 4993.9129 254.2571 -113466.6437 1243.0621 1.4960 0.0000 35413.9647 -52964.1717 310.2751 -88378.1364 -52779.6691 310.0605 -12033.0463 101.4866 455380.4754 6.9127 8.6827 SMD 1908600 -17.3292 -4.14853 -13.9422 0 -0 81.3513 PRESSURE: 1908600 -11694.4 330.885 -87.3871 330.885 -11290.2 130.464 -78.5829 98.5365 -12828.6 GPRESSURE: 1908600 626.238 212.667 -86.8223 303.341 592.386 116.889 132.501 28.3726 -892.115 PRESSAVG: 1908600 590.544 156.304 72.097 156.304 560.374 2.16833 80.472 -23.4107 -1188.71 GPRESSAVG: 1908600 595.199 156.515 60.8536 152.371 571.434 0.204573 87.9739 -15.9327 -1189.99 ENERGY: 1908600 6312.0327 12226.1816 4992.0226 252.0834 -113366.1514 1192.1917 2.5165 0.0000 35564.3826 -52824.7403 311.5930 -88389.1229 -52635.5827 310.1619 -11937.7456 108.8361 455784.9249 -12.5982 -7.7863 SMD 1908700 -17.8444 -4.19819 -13.9189 0 -0 72.909 PRESSURE: 1908700 -11365.8 18.2042 177.947 18.2042 -11781.1 177.597 185.167 149.736 -12902.3 GPRESSURE: 1908700 845.962 -17.3825 132.347 -131.84 409.484 79.1782 132.676 -31.1908 -990.003 PRESSAVG: 1908700 609.744 137.636 167.148 137.636 538.369 -15.6918 176.072 -43.5539 -1196.26 GPRESSAVG: 1908700 603.107 128.727 169.987 140.219 538.258 -13.2693 171.441 -43.427 -1187.01 ENERGY: 1908700 6268.0593 12207.1433 5022.8699 263.9661 -113114.8946 1176.5743 2.2194 0.0000 35366.8844 -52807.1779 309.8626 -88174.0623 -52619.6278 310.1247 -12016.4394 88.4807 456475.5301 -16.0490 -15.2166 SMD 1908800 -17.8484 -4.58947 -13.9596 0 -0 86.7046 PRESSURE: 1908800 -12026.1 -32.6278 331.943 -32.6278 -11959.1 -183.783 344.146 -197.436 -13849.4 GPRESSURE: 1908800 114.425 0.884239 224.089 8.33854 506.492 -175.037 302.276 -410.988 -1801.73 PRESSAVG: 1908800 710.984 33.3495 168.756 33.3495 522.868 -48.7376 179.426 -72.6606 -1152.74 GPRESSAVG: 1908800 701.381 34.9121 175.009 39.1092 531.497 -44.8582 172.238 -76.4152 -1158.48 ENERGY: 1908800 6416.1168 12237.2176 5043.8510 255.8802 -113186.5080 1106.7599 1.4771 0.0000 35306.2615 -52818.9439 309.3315 -88125.2054 -52640.5425 310.0249 -12611.5243 -393.6031 456215.9080 27.0360 24.7987 SMD 1908900 -17.5463 -4.12169 -13.6426 0 0 -23.7703 PRESSURE: 1908900 -12271.2 529.238 -39.9903 529.238 -11763.5 -549.864 -28.8716 -557.918 -13395.8 GPRESSURE: 1908900 170.165 81.3221 -6.60203 156.994 555.001 -483.465 -37.0805 -494.093 -1290.77 PRESSAVG: 1908900 603.899 2.75356 161.39 2.75356 552.087 -132.51 172.37 -143.299 -1135.35 GPRESSAVG: 1908900 615.134 12.5698 165.032 1.72927 543.945 -125.523 178.61 -149.583 -1143.04 ENERGY: 1908900 6464.5906 12259.7678 5085.1192 248.5468 -113231.4524 1075.9832 0.8423 0.0000 35257.5312 -52839.0713 308.9046 -88096.6025 -52650.8838 309.6848 -12476.8401 -188.5348 455985.2041 6.8785 5.3466 SMD 1909000 -17.1039 -3.45123 -12.9994 0 0 -247.558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1909000 -11816.1 263.825 338.036 263.825 -11496.2 -68.6361 356.903 -82.5555 -13324.4 GPRESSURE: 1909000 570.751 98.0582 249.202 2.99902 575.914 -80.946 228.569 -12.4339 -1093.78 PRESSAVG: 1909000 607.036 71.0915 63.2711 71.0915 615.366 -94.0257 76.8062 -100.944 -1194.22 GPRESSAVG: 1909000 609.373 68.7697 55.2763 60.6935 606.641 -100.207 69.7754 -97.5941 -1200.88 TIMING: 1909000 CPU: 14900.7, 0.0229983/step Wall: 14900.7, 0.0229983/step, 34.1781 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1909000 6412.3040 12274.5598 5045.9032 247.1865 -113090.2078 1140.4160 1.5005 0.0000 35129.8817 -52838.4561 307.7862 -87968.3378 -52649.8107 309.6874 -12212.2190 17.6268 455983.0968 9.3945 5.0459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1909000 WRITING COORDINATES TO DCD FILE AT STEP 1909000 WRITING COORDINATES TO RESTART FILE AT STEP 1909000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1909000 FINISHED WRITING RESTART VELOCITIES SMD 1909100 -16.6353 -3.65436 -13.56 0 0 -53.1351 PRESSURE: 1909100 -11600.5 117.17 -410.622 117.17 -11373.3 -197.883 -396.92 -212.342 -13451.2 GPRESSURE: 1909100 394.747 31.203 -182.275 -30.5091 630.885 -28.4313 -53.5889 60.1679 -1155.12 PRESSAVG: 1909100 532.58 13.9031 153.144 13.9031 549.522 -64.6908 169.505 -80.9244 -1030.56 GPRESSAVG: 1909100 529.033 18.5047 147.304 21.0094 551.936 -63.8489 182.641 -68.2857 -1025.63 ENERGY: 1909100 6470.8806 12124.3663 5057.1054 243.4421 -113195.6484 1130.9969 1.2493 0.0000 35216.9753 -52950.6327 308.5492 -88167.6080 -52770.4099 309.2227 -12141.6633 -43.1633 456033.4225 17.1800 18.4465 SMD 1909200 -16.5573 -3.41336 -13.5411 0 0 -60.0621 PRESSURE: 1909200 -11089.3 212.862 -120.12 212.862 -10969 -451.062 -113.451 -463.045 -12691.7 GPRESSURE: 1909200 920.197 119.965 136.727 217.246 1057.43 -250.472 377.995 -346.01 -615.055 PRESSAVG: 1909200 498.231 81.1549 69.9244 81.1549 526.29 -58.0856 81.1858 -71.1348 -1128.51 GPRESSAVG: 1909200 491.669 87.2429 82.5488 79.3589 523.945 -59.2209 83.2609 -71.7372 -1120.73 ENERGY: 1909200 6362.3210 12230.0534 4998.4240 245.4870 -113322.1279 1260.4788 0.4810 0.0000 35188.1473 -53036.7353 308.2967 -88224.8827 -52856.5529 309.1241 -11583.3529 454.1898 456153.0197 -34.6646 -35.0394 SMD 1909300 -16.746 -3.22148 -13.8427 0 -0 44.3731 PRESSURE: 1909300 -11527 191.453 350.84 191.453 -11172.1 -183.853 353.828 -202.725 -13144.9 GPRESSURE: 1909300 708.097 280.499 334.447 170.233 711.632 -45.6412 358.171 61.9407 -792.182 PRESSAVG: 1909300 525.143 -1.24833 107.998 -1.24833 536.33 -80.2182 113.84 -93.0703 -1038.76 GPRESSAVG: 1909300 535.885 -5.80183 98.3792 5.40705 536.17 -79.8903 103.052 -105.481 -1047.01 ENERGY: 1909300 6424.4829 12174.9413 5046.2480 241.1344 -113345.5776 1191.4271 1.6279 0.0000 35079.9742 -53185.7418 307.3489 -88265.7160 -53004.0001 308.5437 -11947.9898 209.1822 455871.8017 7.5700 8.3493 SMD 1909400 -16.9194 -3.11207 -13.6366 0 0 -27.5862 PRESSURE: 1909400 -11622 -222.211 -249.3 -222.211 -11785.1 -150.366 -240.751 -171.056 -13140.9 GPRESSURE: 1909400 601.698 26.81 -20.6043 -122.851 341.314 95.5996 -154.977 -107.383 -1255.47 PRESSAVG: 1909400 554.256 -45.3454 134.481 -45.3454 601.162 -31.4771 140.196 -53.8552 -1160.49 GPRESSAVG: 1909400 556.301 -44.7365 134.406 -49.5244 599.035 -30.9954 133.849 -58.1203 -1154.59 ENERGY: 1909400 6429.9698 12254.7352 4971.3914 229.3330 -113399.7257 1295.4834 2.6940 0.0000 35130.7657 -53085.3533 307.7939 -88216.1190 -52906.6397 308.7490 -12182.6602 -104.1530 455612.3340 -1.6891 0.2499 SMD 1909500 -17.0006 -3.62272 -13.9123 0 -0 67.8521 PRESSURE: 1909500 -11652.2 -145.796 -105.023 -145.796 -11478.2 -564.79 -118.213 -573.934 -12435.2 GPRESSURE: 1909500 571.095 -19.3586 -157.226 -67.3504 647.023 -74.9627 55.3922 -184.368 -996.429 PRESSAVG: 1909500 565.888 16.5585 26.2568 16.5585 638.707 -148.569 25.5927 -165.495 -1166.3 GPRESSAVG: 1909500 557.84 21.604 23.5888 6.63701 645.717 -150.502 32.012 -145.521 -1161.49 ENERGY: 1909500 6423.1132 12203.5634 5025.9939 249.9148 -113406.7895 1198.5223 1.5971 0.0000 35173.2116 -53130.8732 308.1658 -88304.0848 -52948.9635 309.0223 -11855.1912 73.8960 455768.7002 12.7650 14.0230 SMD 1909600 -17.3337 -3.5172 -13.9152 0 -0 68.5108 PRESSURE: 1909600 -11908.4 -217.842 345.137 -217.842 -11592.2 -409.005 338.954 -427.906 -13419.5 GPRESSURE: 1909600 519.675 -51.1707 378.146 26.6982 644.758 -65.9871 79.4564 -73.8587 -1463.6 PRESSAVG: 1909600 582.552 -82.9068 174.509 -82.9068 696.787 -99.2406 163.405 -111.366 -1209.02 GPRESSAVG: 1909600 581.625 -87.6141 171.717 -76.95 695.993 -96.4378 166.953 -119.636 -1209.19 ENERGY: 1909600 6351.5834 12231.5412 5006.5273 249.7517 -113363.3890 1168.1414 2.1004 0.0000 35169.3337 -53184.4099 308.1318 -88353.7436 -52999.4417 308.8628 -12306.6766 -99.7210 455186.2374 23.4414 22.8091 SMD 1909700 -17.5179 -4.11102 -14.1036 0 -0 133.591 PRESSURE: 1909700 -11739.3 -69.6699 125.206 -69.6699 -12082.3 -187.146 121.322 -200.907 -13500.3 GPRESSURE: 1909700 674.673 -100.221 159.182 -121.814 302.298 -146.024 35.5808 147.465 -1148.19 PRESSAVG: 1909700 573.71 -41.4549 91.9234 -41.4549 699.36 -113.479 86.8594 -128.036 -1178.81 GPRESSAVG: 1909700 579.289 -45.8853 103.713 -43.5078 699.608 -124.58 81.8841 -127.62 -1178.18 ENERGY: 1909700 6338.2903 12230.0294 5005.0457 228.1708 -113371.7335 1104.1298 0.7585 0.0000 35229.8355 -53235.4737 308.6619 -88465.3091 -53050.8474 309.3591 -12440.6445 -57.0714 455148.2829 31.4208 33.5712 SMD 1909800 -17.352 -4.03359 -14.2139 0 -0 171.565 PRESSURE: 1909800 -12236.4 -4.71212 4.43461 -4.71212 -11561.1 -24.3966 3.47512 -39.3845 -13813.2 GPRESSURE: 1909800 215.67 -66.7465 -152.764 76.5867 561.585 16.4596 -132.696 53.7819 -1467.27 PRESSAVG: 1909800 627.221 -19.1941 124.282 -19.1941 553.912 -102.354 119.49 -117.015 -1193.08 GPRESSAVG: 1909800 625.104 -26.7194 111.03 -18.9483 546.075 -92.9281 134.375 -113.521 -1189.93 ENERGY: 1909800 6452.2524 12274.1736 5017.5331 255.6121 -113555.1134 1155.2139 0.8359 0.0000 35089.0587 -53310.4337 307.4285 -88399.4924 -53125.8264 308.0297 -12536.8765 -230.0048 455258.1234 -3.9830 -6.2503 SMD 1909900 -17.1278 -3.52202 -14.1288 0 -0 141.657 PRESSURE: 1909900 -11565.3 104.773 -157.724 104.773 -11402.1 -236.263 -162.347 -251.019 -13608 GPRESSURE: 1909900 899.528 208.997 -78.9586 131.193 863.754 -140.431 -58.4744 -278.794 -1409.21 PRESSAVG: 1909900 651.364 -44.8 45.0425 -44.8 657.395 -93.9784 43.3811 -107.998 -1355.23 GPRESSAVG: 1909900 646.768 -47.6927 54.8881 -35.1953 663.102 -83.9498 32.627 -119.168 -1356.28 ENERGY: 1909900 6323.2313 12146.4231 5016.5971 248.0783 -113266.6165 1071.6056 0.6342 0.0000 35259.0705 -53200.9763 308.9180 -88460.0468 -53016.4608 308.3985 -12191.8020 118.0255 455949.6090 -15.4900 -15.4693 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1910000 -17.054 -2.60584 -14.3901 0 -0 232.09 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1910000 -12212.3 302.788 82.7842 302.788 -11497.2 70.225 71.8151 58.9232 -13654.9 GPRESSURE: 1910000 361.729 -7.43544 49.6789 70.6781 837.935 10.2855 33.8671 148.912 -1256.37 PRESSAVG: 1910000 577.605 -13.7449 50.23 -13.7449 705.459 -197.822 41.012 -212.313 -1330.28 GPRESSAVG: 1910000 580.17 -19.079 50.6477 -18.6958 695.087 -213.937 45.2392 -196.8 -1333.08 TIMING: 1910000 CPU: 14923.8, 0.0231155/step Wall: 14923.8, 0.0231155/step, 34.3458 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910000 6346.2897 12208.6745 5035.6810 241.8551 -113451.7338 1077.1396 0.8867 0.0000 35359.6356 -53181.5717 309.7991 -88541.2073 -52993.5577 308.9446 -12454.8140 -18.9033 455320.0460 -15.7382 -19.2744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1910000 WRITING COORDINATES TO DCD FILE AT STEP 1910000 WRITING COORDINATES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART VELOCITIES SMD 1910100 -16.941 -2.6641 -14.1876 0 -0 161.39 PRESSURE: 1910100 -11499 -117.226 99.1656 -117.226 -11780.2 -356.814 97.431 -367.731 -13423.1 GPRESSURE: 1910100 786.533 -64.6365 206.496 -72.5782 180.591 -134.399 50.3131 -74.0661 -1255.81 PRESSAVG: 1910100 644.505 -81.3653 -8.92977 -81.3653 543.757 -139.869 -8.2969 -153.255 -1251.48 GPRESSAVG: 1910100 635.498 -75.4989 -10.5644 -88.8529 544.63 -136.476 -12.2104 -159.66 -1245.84 ENERGY: 1910100 6337.2772 12192.7450 5020.6805 237.4426 -113349.4964 1059.5018 0.8836 0.0000 35281.0279 -53219.9378 309.1104 -88500.9657 -53043.2978 309.0782 -12234.0737 -96.2279 455463.8552 -21.0735 -21.9033 SMD 1910200 -17.1394 -2.50084 -14.0048 0 -0 97.5577 PRESSURE: 1910200 -12578.2 -466.237 -152.764 -466.237 -11706.5 -415.486 -145.939 -446.521 -13148 GPRESSURE: 1910200 -71.7791 -196.362 -105.686 -123.405 261.53 -170.328 -42.8936 -181.225 -1419.16 PRESSAVG: 1910200 717.57 -83.7237 107.8 -83.7237 580.012 -188.697 108.224 -208.283 -1186.1 GPRESSAVG: 1910200 726.799 -73.9095 106.309 -76.9851 580.644 -173.163 108.469 -208.331 -1196.12 ENERGY: 1910200 6402.1862 12243.7731 5023.3399 268.0943 -113205.1284 853.3103 1.6450 0.0000 35201.6455 -53211.1341 308.4149 -88412.7795 -53032.2068 309.7351 -12477.5772 -409.8039 456066.6500 37.1615 37.1076 SMD 1910300 -16.8175 -2.93172 -14.4409 0 -0 248.717 PRESSURE: 1910300 -11482.6 152.397 -127.193 152.397 -11623.7 -468.216 -136.631 -483.942 -13485.7 GPRESSURE: 1910300 851.35 122.67 -10.865 55.0556 594.902 -399.637 -88.3405 -316.084 -1445.81 PRESSAVG: 1910300 610.606 30.5422 20.2756 30.5422 511.896 -233.33 14.7571 -253.607 -1126.86 GPRESSAVG: 1910300 616 25.0345 10.0346 38.2181 518.253 -253.783 9.03228 -257.483 -1130.09 ENERGY: 1910300 6411.1149 12261.3984 4974.9742 248.9939 -113311.1202 984.2534 0.8264 0.0000 35202.7126 -53226.8464 308.4243 -88429.5590 -53039.7177 308.8477 -12197.3214 0.1457 455775.0571 -1.4524 1.3872 SMD 1910400 -16.9286 -3.17787 -14.3478 0 -0 216.013 PRESSURE: 1910400 -11669 76.6749 174.942 76.6749 -11717.7 -553.502 168.657 -570.905 -13163.9 GPRESSURE: 1910400 451.907 50.1102 28.8086 9.67142 383.398 -392.013 -74.3828 -355.953 -890.324 PRESSAVG: 1910400 660.753 20.1954 -36.8755 20.1954 540.083 -226.986 -44.9472 -246.657 -1169.71 GPRESSAVG: 1910400 658.857 28.5772 -33.0856 13.0526 540.797 -228.312 -30.617 -246.19 -1166.53 ENERGY: 1910400 6373.8971 12228.5191 5023.4649 240.5865 -113399.7461 1139.3717 1.0268 0.0000 35114.0928 -53278.7873 307.6478 -88392.8801 -53098.1217 308.6848 -12183.5314 -18.3398 455209.2013 10.3756 11.0403 SMD 1910500 -17.4196 -3.66862 -14.4631 0 -0 255.702 PRESSURE: 1910500 -11527.1 -224.831 35.2044 -224.831 -11513 -399.826 30.791 -421.347 -13210.4 GPRESSURE: 1910500 685.952 -112.238 45.4046 -282.812 634.559 -229.421 136.385 -112.496 -1168.42 PRESSAVG: 1910500 651.491 -4.93007 18.4916 -4.93007 628.292 -177.253 11.8124 -196.748 -1277.82 GPRESSAVG: 1910500 652.754 2.80787 34.0775 -7.91916 625.299 -163.304 0.46908 -201.062 -1264.38 ENERGY: 1910500 6340.2369 12257.7576 4991.5999 247.7396 -113394.6580 1122.3956 2.0167 0.0000 35127.0262 -53305.8855 307.7612 -88432.9117 -53123.7880 308.1446 -12083.4990 50.6965 455494.5919 0.6543 4.5579 SMD 1910600 -17.8324 -3.59097 -13.9427 0 -0 74.5891 PRESSURE: 1910600 -12239.8 -265.449 361.508 -265.449 -11132 -351.405 368.375 -379.514 -13649.5 GPRESSURE: 1910600 443.045 -59.3571 184.645 32.8859 900.331 -150.572 111.076 -230.458 -1193.5 PRESSAVG: 1910600 628.438 -66.7823 123.681 -66.7823 617.874 -77.2247 121.21 -101.873 -1184.75 GPRESSAVG: 1910600 635.311 -80.3722 122.673 -70.0884 628.487 -81.9727 114.785 -98.02 -1196.6 ENERGY: 1910600 6395.4817 12177.9632 5054.5213 238.5893 -113758.1022 1324.9914 1.6725 0.0000 35161.0371 -53403.8456 308.0591 -88564.8827 -53220.2684 308.7404 -12340.4246 49.9586 454187.3394 20.5197 22.3996 SMD 1910700 -17.5349 -3.44321 -13.7376 0 -0 2.97126 PRESSURE: 1910700 -12085.5 -518.537 130.808 -518.537 -12006.6 -210.329 129.67 -225.882 -13924.2 GPRESSURE: 1910700 357.948 -217.045 227.165 -121.133 317.703 -9.1306 130.256 48.8991 -1561.97 PRESSAVG: 1910700 623.536 -38.8097 140.568 -38.8097 666.618 -63.0787 140.074 -83.222 -1222.77 GPRESSAVG: 1910700 611.645 -35.3966 130.497 -39.6774 659.449 -72.3398 149.504 -73.3942 -1222.72 ENERGY: 1910700 6275.9391 12114.0894 5071.2343 268.6175 -113355.3601 1053.4307 1.2915 0.0000 35203.2166 -53367.5409 308.4287 -88570.7575 -53180.6641 307.5979 -12672.1207 -295.4410 455539.0749 22.4626 16.1261 SMD 1910800 -16.9923 -3.15522 -13.9772 0 -0 85.8871 PRESSURE: 1910800 -11765.5 -189.784 -65.0705 -189.784 -11545.1 -356.763 -67.8571 -370.105 -13067.1 GPRESSURE: 1910800 955.836 38.9073 -50.19 -212.011 892.508 -181.056 -130.321 -103.615 -880.036 PRESSAVG: 1910800 519.964 41.7259 116.883 41.7259 595.624 -123.543 114.051 -140.199 -1143.69 GPRESSAVG: 1910800 525.815 42.4027 118.753 44.3967 595.155 -124.368 107.496 -148.445 -1152 ENERGY: 1910800 6208.8803 12115.2709 4952.0157 257.8401 -113520.8783 1183.8607 1.1507 0.0000 35400.9081 -53400.9517 310.1607 -88801.8598 -53210.9568 308.3135 -12125.9107 322.7694 454343.6676 -9.3669 -10.3445 SMD 1910900 -17.1485 -3.0817 -13.9667 0 -0 81.8644 PRESSURE: 1910900 -11148.9 -68.7172 188.808 -68.7172 -11679 -491.232 190.415 -502.111 -12859.9 GPRESSURE: 1910900 1148.55 32.0415 -107.524 -17.537 618.253 -253.5 -85.5332 -325.075 -890.315 PRESSAVG: 1910900 686.225 26.0236 124.713 26.0236 573.862 -204.076 124.816 -214.772 -1264.14 GPRESSAVG: 1910900 683.005 18.1515 127.476 23.2418 575.385 -195.688 119.01 -208.329 -1258.85 ENERGY: 1910900 6234.4388 12315.1190 5003.5454 241.1819 -113543.9785 1211.6096 1.3145 0.0000 35154.1934 -53382.5760 307.9992 -88536.7694 -53196.2863 308.3299 -11895.9136 292.1633 453534.8520 -1.3506 -0.1532 SMD 1911000 -17.2989 -3.09025 -14.0124 0 -0 97.4179 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1911000 -11225.1 -226.198 231.342 -226.198 -11936.7 -491.381 235.074 -496.472 -13323.4 GPRESSURE: 1911000 745.702 -76.7179 44.0848 13.6167 562.935 -256.561 146.85 -178.408 -1071.53 PRESSAVG: 1911000 702.039 -53.9717 64.6998 -53.9717 508.483 -180.909 67.2111 -188.069 -1241.4 GPRESSAVG: 1911000 700.358 -50.4967 61.6098 -46.179 507.964 -184.452 72.2111 -193.26 -1242.13 TIMING: 1911000 CPU: 14946.8, 0.0229959/step Wall: 14946.8, 0.0229959/step, 34.1617 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1911000 6334.0974 12288.1983 5031.3557 242.4370 -113331.5867 1104.6726 1.1479 0.0000 34958.5816 -53371.0962 306.2853 -88329.6778 -53186.8909 308.2677 -12161.7631 79.0368 454025.0978 -10.2919 -11.2678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1911000 WRITING COORDINATES TO DCD FILE AT STEP 1911000 WRITING COORDINATES TO RESTART FILE AT STEP 1911000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1911000 FINISHED WRITING RESTART VELOCITIES SMD 1911100 -17.4695 -3.22217 -13.752 0 -0 6.60515 PRESSURE: 1911100 -11810.5 270.789 147.482 270.789 -12052.2 -262.816 148.79 -261.091 -13762.2 GPRESSURE: 1911100 467.769 126.557 8.23524 95.0522 418.502 88.5435 10.3201 -63.0205 -1330.68 PRESSAVG: 1911100 660.69 38.554 104.381 38.554 512.459 -112.892 106.969 -114.61 -1204.68 GPRESSAVG: 1911100 655.891 32.3676 102.513 34.7578 514.151 -114.399 122.688 -125.826 -1197.89 ENERGY: 1911100 6370.0353 12348.1036 4999.3479 238.0787 -113280.6454 976.6684 1.4471 0.0000 34945.4458 -53401.5186 306.1703 -88346.9644 -53218.4545 307.9295 -12541.6356 -148.1354 453998.1188 -10.5104 -9.2832 SMD 1911200 -17.558 -3.30711 -13.9224 0 -0 65.44 PRESSURE: 1911200 -11344.7 -275.883 -146.753 -275.883 -11543 -331.156 -147.146 -330.122 -13139.4 GPRESSURE: 1911200 810.954 -105.608 -55.0121 -105.926 729.011 -92.8452 202.824 -217.636 -1014.87 PRESSAVG: 1911200 631.444 -79.5796 71.2547 -79.5796 522.089 -253.298 76.6141 -251.675 -1235.83 GPRESSAVG: 1911200 636.353 -71.1949 83.2086 -79.3278 517.37 -242.309 71.6526 -248.872 -1245.12 ENERGY: 1911200 6289.6327 12233.4403 4962.4502 243.7924 -113490.3669 1169.9965 0.5631 0.0000 35148.7232 -53441.7684 307.9513 -88590.4916 -53264.5782 307.6667 -12009.0370 175.0323 454439.4588 -27.4314 -30.4644 LDB: ============= START OF LOAD BALANCING ============== 14959 LDB: ============== END OF LOAD BALANCING =============== 14959 SMD 1911300 -17.4742 -3.48355 -13.7638 0 -0 10.0131 PRESSURE: 1911300 -11706.8 -78.6855 -77.1041 -78.6855 -11969.3 -192.235 -76.6128 -195.026 -13685.9 GPRESSURE: 1911300 495.155 -99.3882 117.31 -91.352 472.582 -111.486 57.3193 -161.948 -1493.94 PRESSAVG: 1911300 706.476 -68.3095 25.4515 -68.3095 433.831 -167.69 26.7415 -169.041 -1163.56 GPRESSAVG: 1911300 699.239 -72.7721 17.6147 -75.4007 437.654 -176.425 26.6321 -170.22 -1165.2 ENERGY: 1911300 6332.1503 12215.8376 4978.7751 255.1474 -113510.5960 1307.4055 0.4352 0.0000 34892.3877 -53528.4570 305.7054 -88420.8448 -53343.6759 307.5615 -12453.9828 -175.4018 455120.4052 -7.7504 -9.4347 LDB: ============= START OF LOAD BALANCING ============== 14961.3 LDB: TIME 14961.3 LOAD: AVG 1.51188 MAX 1.55463 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22931 LDB: TIME 14961.3 LOAD: AVG 1.51188 MAX 1.55463 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22931 LDB: ============== END OF LOAD BALANCING =============== 14961.3 SMD 1911400 -17.5254 -3.3568 -13.7003 0 0 -12.3967 PRESSURE: 1911400 -11830.9 41.4641 142.577 41.4641 -11604 -110.797 139.316 -112.604 -13281.6 GPRESSURE: 1911400 553.603 69.9165 95.7887 133.281 589.185 -186.484 -13.2144 -120.552 -1146.14 PRESSAVG: 1911400 581.256 5.59678 101.156 5.59678 559.285 -131.03 101.53 -135.054 -1125.78 GPRESSAVG: 1911400 585.028 7.6741 94.923 3.96104 549.604 -130.955 102.723 -131.262 -1117.1 ENERGY: 1911400 6361.8969 12139.5936 4988.2882 263.2788 -113709.8572 1315.6847 0.6217 0.0000 35076.3530 -53564.1403 307.3172 -88640.4933 -53381.3260 306.8447 -12238.8209 -1.1167 455119.3350 4.9195 5.8441 SMD 1911500 -17.3079 -3.31794 -13.7282 0 0 -3.05736 PRESSURE: 1911500 -11834.7 -386.776 92.5075 -386.776 -11746.1 -328.39 88.3598 -338.342 -13158.3 GPRESSURE: 1911500 572.358 -109.54 20.9619 -213.739 467.811 -209.394 90.4752 -346.14 -1097.71 PRESSAVG: 1911500 620.866 10.7908 89.488 10.7908 525.826 -282.384 86.8386 -286.786 -1111.62 GPRESSAVG: 1911500 627.826 1.44205 97.8173 15.4959 525.585 -276.242 80.1595 -276.425 -1121.27 ENERGY: 1911500 6225.7922 12166.8028 4999.7157 226.3823 -113503.2839 1292.0174 0.7758 0.0000 34969.5702 -53622.2275 306.3816 -88591.7977 -53433.9151 307.1791 -12246.3839 -19.1798 454725.1691 11.6921 10.7130 SMD 1911600 -16.9226 -3.25339 -13.8772 0 -0 48.3692 PRESSURE: 1911600 -11776.6 -27.7287 31.0186 -27.7287 -11301.7 -310.265 28.7123 -322.241 -13230.9 GPRESSURE: 1911600 545.953 -155.327 82.3286 165.057 623.355 -168.667 45.515 -57.9982 -1293.28 PRESSAVG: 1911600 617.603 -26.2013 67.1169 -26.2013 481.327 -226.21 63.0221 -237.082 -1059.06 GPRESSAVG: 1911600 620.667 -11.4104 70.5084 -26.7157 493.225 -223.563 63.5209 -247.529 -1061.13 ENERGY: 1911600 6295.5646 12189.7213 4992.9785 240.0650 -113613.0866 1314.8569 0.8592 0.0000 34946.0944 -53632.9469 306.1759 -88579.0412 -53452.9821 307.1231 -12103.0716 -41.3249 454873.2133 13.2911 17.5874 SMD 1911700 -17.1438 -3.67406 -13.964 0 -0 78.1684 PRESSURE: 1911700 -11770 163.652 141.805 163.652 -11814.7 -624.145 144.415 -635.914 -13312 GPRESSURE: 1911700 555.742 -22.6802 167.511 -177.583 192.117 -235.731 64.8654 -295.817 -1290.32 PRESSAVG: 1911700 680.604 -18.0242 24.0283 -18.0242 441.204 -233.01 24.8898 -246.197 -1225.49 GPRESSAVG: 1911700 675.089 -29.8127 23.3482 -18.0962 441.43 -236.119 17.7703 -242.421 -1216.35 ENERGY: 1911700 6279.8902 12325.2912 4996.6545 244.8158 -113544.0721 1272.9083 0.9812 0.0000 34898.8174 -53524.7134 305.7617 -88423.5308 -53335.0797 307.1592 -12298.9248 -180.8188 454986.8985 -34.5601 -33.2757 SMD 1911800 -17.391 -3.93142 -14.1566 0 -0 144.737 PRESSURE: 1911800 -11812.2 244.579 90.3326 244.579 -11593.7 -401.389 84.492 -410.382 -13393.8 GPRESSURE: 1911800 712.144 90.9716 103.504 138.03 519.5 -239.684 48.863 -376.022 -1186.83 PRESSAVG: 1911800 629.37 -115.858 64.5767 -115.858 466.704 -208.69 64.5806 -216.713 -1164.81 GPRESSAVG: 1911800 633.29 -105.352 70.0141 -121.898 457.501 -214.476 65.9618 -220.003 -1157.48 ENERGY: 1911800 6264.9538 12169.8467 4958.1871 233.2351 -113650.9476 1281.8102 0.7862 0.0000 35191.4688 -53550.6598 308.3258 -88742.1286 -53365.5122 307.6959 -12266.5610 14.9380 454831.9565 -22.9117 -22.2297 SMD 1911900 -17.2473 -4.40634 -14.212 0 -0 163.627 PRESSURE: 1911900 -11259.4 137.292 168.389 137.292 -12010.7 -23.2054 171.345 -29.8084 -13392.3 GPRESSURE: 1911900 833.337 3.4438 277.29 123.002 378.401 -177.654 220.372 -18.5937 -1139.55 PRESSAVG: 1911900 746.118 -39.8312 58.8884 -39.8312 430.515 -93.2015 55.8161 -101.312 -1160.45 GPRESSAVG: 1911900 734.435 -33.8389 48.9061 -39.2056 436.327 -86.445 61.258 -98.538 -1164.65 ENERGY: 1911900 6338.1100 12253.4026 4991.4299 243.3428 -113556.9994 1164.8023 0.6539 0.0000 35054.4077 -53510.8503 307.1249 -88565.2580 -53326.6998 308.1850 -12220.8116 24.0616 455182.3223 5.3949 2.0385 SMD 1912000 -17.4346 -4.31074 -14.0296 0 -0 99.9259 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1912000 -11067.6 -114.795 477.568 -114.795 -11648.5 -181.224 477.892 -193.335 -13606 GPRESSURE: 1912000 874.579 -43.4539 346.484 -126.807 891.728 -227.561 547.375 -141.879 -1000.93 PRESSAVG: 1912000 740.507 -64.4621 135.242 -64.4621 526.417 -132.107 137.885 -138.898 -1189.88 GPRESSAVG: 1912000 734.996 -67.8877 131.922 -57.3886 528.301 -141.524 133.462 -139.969 -1180.16 TIMING: 1912000 CPU: 14969.7, 0.0229178/step Wall: 14969.7, 0.0229178/step, 34.0392 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1912000 6300.8827 12357.6176 4997.3413 236.8072 -113460.2597 1253.8032 0.7004 0.0000 34877.7617 -53435.3457 305.5773 -88313.1074 -53251.0919 307.9937 -12107.3476 255.1253 454740.6024 25.6804 27.7134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1912000 WRITING COORDINATES TO DCD FILE AT STEP 1912000 WRITING COORDINATES TO RESTART FILE AT STEP 1912000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1912000 FINISHED WRITING RESTART VELOCITIES SMD 1912100 -17.2404 -4.10934 -13.6388 0 0 -36.209 PRESSURE: 1912100 -10995.9 182.082 46.8578 182.082 -11784.8 -228.898 47.9776 -237.862 -13606.9 GPRESSURE: 1912100 816.881 29.7885 85.6508 221.798 776.072 -239.111 22.7663 -83.6648 -1326.75 PRESSAVG: 1912100 710.656 57.6379 136.518 57.6379 459.914 -64.6144 135.049 -76.0122 -1249.35 GPRESSAVG: 1912100 717.293 51.2538 136.7 63.2797 454.073 -57.597 147.232 -74.0964 -1250.17 ENERGY: 1912100 6327.5247 12182.6994 5011.5124 239.2275 -113376.2372 1077.9477 0.2879 0.0000 35204.4370 -53332.6006 308.4394 -88537.0376 -53138.5079 307.4636 -12129.1981 88.7334 454772.7462 -26.2589 -26.2678 SMD 1912200 -16.9536 -3.78339 -13.6519 0 0 -32.0083 PRESSURE: 1912200 -11337.1 135.939 -152.656 135.939 -11820.3 -192.748 -146.704 -204.088 -12802.1 GPRESSURE: 1912200 896.732 219.795 -115.107 113.796 698.555 -85.6633 5.87205 -152.591 -706.371 PRESSAVG: 1912200 722.886 33.2271 50.4026 33.2271 507.28 -91.4879 52.4192 -100.842 -1149.87 GPRESSAVG: 1912200 729.419 41.05 45.1833 22.0189 501.061 -91.6833 49.5373 -92.683 -1148.03 ENERGY: 1912200 6287.5475 12282.8998 5000.8090 248.7313 -113503.6273 1223.9348 0.4838 0.0000 35248.8955 -53210.3256 308.8289 -88459.2212 -53025.1065 308.4738 -11986.4810 296.3054 454859.2910 26.7651 27.4840 SMD 1912300 -16.7026 -3.53578 -13.5935 0 0 -52.6255 PRESSURE: 1912300 -11514 -123.099 87.6634 -123.099 -11245 -183.078 92.5886 -202.167 -13364 GPRESSURE: 1912300 446.921 -140.064 117.846 112.205 1015.13 -45.238 57.0951 -160.111 -1269.84 PRESSAVG: 1912300 657.8 -40.6999 -13.3844 -40.6999 589.085 -44.559 -5.87979 -59.2668 -1233.17 GPRESSAVG: 1912300 664.968 -39.5875 -6.60233 -36.0794 588.337 -32.9908 0.27526 -70.7385 -1241.4 ENERGY: 1912300 6358.6070 12353.9208 4948.3153 250.0816 -113635.5896 1294.0108 0.9000 0.0000 35333.8418 -53095.9123 309.5731 -88429.7541 -52920.7386 309.2230 -12041.0150 64.0728 455108.3240 4.5714 3.9691 SMD 1912400 -16.5169 -3.47454 -13.1898 0 0 -193.205 PRESSURE: 1912400 -11269.2 305.248 373.833 305.248 -11707.8 41.2046 377.381 30.9995 -13164.9 GPRESSURE: 1912400 855.81 74.8299 142.51 231.677 709.569 -19.9821 174.677 -44.2321 -1115.02 PRESSAVG: 1912400 540.201 -30.5072 60.4053 -30.5072 520.117 -168.251 63.3055 -184.467 -1186.49 GPRESSAVG: 1912400 526.733 -37.695 60.433 -36.1389 523.948 -175.393 50.3444 -180.63 -1189.69 ENERGY: 1912400 6290.1941 12468.2154 5036.3537 243.8963 -113096.7804 860.0401 0.5961 0.0000 35084.1565 -53113.3281 307.3856 -88197.4846 -52929.2742 309.1170 -12047.3141 150.1180 455039.5836 -42.0578 -46.3363 SMD 1912500 -16.8545 -3.72409 -13.604 0 0 -49.6604 PRESSURE: 1912500 -12096.5 34.3597 -199.343 34.3597 -12316.5 -133.801 -193.72 -129.879 -14209.3 GPRESSURE: 1912500 -32.0707 -36.8067 -253.875 8.48329 -89.364 -63.4794 -51.0923 -195.135 -2122.37 PRESSAVG: 1912500 714.985 11.8181 -21.793 11.8181 492.758 -19.4648 -16.7891 -26.2661 -1258.32 GPRESSAVG: 1912500 721.89 3.93745 -22.2701 11.4145 490.115 -24.3171 -4.9392 -32.059 -1260.07 ENERGY: 1912500 6495.0338 12364.4771 5002.8476 232.7066 -113164.7053 846.4324 0.1755 0.0000 35197.4543 -53025.5780 308.3782 -88223.0323 -52841.7649 309.1571 -12874.1013 -747.9351 456522.9580 -16.8583 -16.0217 SMD 1912600 -17.5095 -3.79121 -14.4297 0 -0 236.831 PRESSURE: 1912600 -11052.8 342.116 -137.999 342.116 -11742.2 2.87339 -142.335 5.19215 -12647 GPRESSURE: 1912600 1084.48 181.233 -95.4695 280.388 519.54 -31.2666 -219.698 44.3212 -710.754 PRESSAVG: 1912600 689.366 9.48184 64.2586 9.48184 354.945 -74.5585 63.2232 -71.1924 -1054.01 GPRESSAVG: 1912600 687.543 5.16396 66.7727 6.90309 366.638 -74.8405 52.7723 -71.5209 -1056.29 ENERGY: 1912600 6363.9797 12301.5518 4954.8574 232.6081 -113463.8187 1223.8422 0.2764 0.0000 35354.7384 -53031.9646 309.7562 -88386.7030 -52857.6740 309.9476 -11813.9936 297.7560 455409.2588 -3.2316 -0.7033 SMD 1912700 -17.5566 -4.04199 -14.3188 0 -0 197.951 PRESSURE: 1912700 -11953.5 205.938 -91.4361 205.938 -11561.3 443.232 -98.6537 449.885 -13427.2 GPRESSURE: 1912700 536.539 166.379 -21.2229 89.7256 559.429 323.841 -76.5483 221.804 -1385.52 PRESSAVG: 1912700 754.547 11.7157 78.3589 11.7157 401.866 102.143 73.3725 107.926 -1120.04 GPRESSAVG: 1912700 767.694 20.17 84.6617 17.1145 392.269 104.852 70.714 106.014 -1120.09 ENERGY: 1912700 6457.6435 12394.0089 4973.3291 254.8335 -113387.1298 1118.9875 1.2540 0.0000 35240.0031 -52947.0701 308.7510 -88187.0732 -52766.9257 309.9328 -12313.9853 -96.5161 456154.0945 12.1251 13.2906 SMD 1912800 -17.038 -3.69342 -13.3999 0 0 -121.62 PRESSURE: 1912800 -11659.8 124.356 768.31 124.356 -11738.7 151.173 770.253 147.58 -13422.8 GPRESSURE: 1912800 601.476 2.92597 672.992 -20.5078 648.418 211.314 422.821 50.7975 -1131.31 PRESSAVG: 1912800 584.343 60.2124 135.601 60.2124 387.636 204.447 133.523 205.92 -1090.3 GPRESSAVG: 1912800 581.817 58.2027 131.429 57.2773 391.469 201.434 133.056 205.015 -1087.78 ENERGY: 1912800 6444.1564 12362.2036 5004.9247 247.2689 -113554.3232 1155.6495 0.5012 0.0000 35311.9803 -53027.6388 309.3816 -88339.6190 -52850.3240 310.7681 -12273.7355 39.5282 455444.6076 -39.4408 -38.1657 SMD 1912900 -16.8141 -3.10907 -13.2167 0 0 -185.628 PRESSURE: 1912900 -11386.7 143.751 362.557 143.751 -11797.9 -80.9399 369.307 -90.0211 -13058.2 GPRESSURE: 1912900 1009.01 117.299 159.037 -47.1624 555.997 29.5332 185.866 -147.869 -997.458 PRESSAVG: 1912900 602.746 17.6785 192.019 17.6785 433.456 89.2842 198.182 81.5227 -1097.73 GPRESSAVG: 1912900 600.034 28.6269 187.252 13.791 433.739 91.7253 204.373 85.1323 -1098.32 ENERGY: 1912900 6348.2203 12193.4229 4972.8455 273.4327 -113812.9736 1505.7260 0.7967 0.0000 35414.7516 -53103.7779 310.2820 -88518.5295 -52914.8899 309.9292 -12080.9265 189.1816 455660.3555 -20.5102 -21.5149 SMD 1913000 -17.129 -3.75764 -13.6675 0 0 -29.3437 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1913000 -12116.9 -206.622 -6.27675 -206.622 -12023.5 272.727 -2.34539 262.598 -12855.5 GPRESSURE: 1913000 486.534 -286.28 -124.48 -152.169 163.097 14.0174 45.4462 159.391 -1185.75 PRESSAVG: 1913000 675.528 -3.36686 86.9932 -3.36686 503.919 95.6008 91.1102 81.7305 -1119.71 GPRESSAVG: 1913000 670.075 -17.5837 86.3449 7.76091 509.354 99.876 92.3078 85.8812 -1124.21 TIMING: 1913000 CPU: 14992.7, 0.0229549/step Wall: 14992.7, 0.0229549/step, 34.0881 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1913000 6356.6803 12274.3422 5049.4890 247.8988 -113108.4539 900.1180 0.7041 0.0000 35145.3266 -53133.8950 307.9215 -88279.2216 -52946.7405 309.7017 -12331.9954 -178.7062 456746.4197 19.9127 18.4075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1913000 WRITING COORDINATES TO DCD FILE AT STEP 1913000 WRITING COORDINATES TO RESTART FILE AT STEP 1913000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1913000 FINISHED WRITING RESTART VELOCITIES SMD 1913100 -17.5753 -4.39917 -14.4673 0 -0 248.142 PRESSURE: 1913100 -12002.6 357.676 27.7502 357.676 -12028.6 38.5285 22.6324 31.485 -13473.6 GPRESSURE: 1913100 433.356 295.519 68.2468 139.999 275.237 127.254 169.783 49.9558 -1522.74 PRESSAVG: 1913100 551.969 10.5521 120.924 10.5521 383.153 95.8752 121.542 87.9574 -967.919 GPRESSAVG: 1913100 547.83 14.4713 129.202 16.082 377.715 89.7536 107.708 88.8435 -959.608 ENERGY: 1913100 6393.0326 12309.4788 5004.8575 265.4606 -113476.3854 1253.8045 1.2408 0.0000 35255.1833 -52993.3274 308.8840 -88248.5106 -52812.7189 308.9204 -12501.5678 -271.3817 456078.8255 -10.9323 -11.3544 SMD 1913200 -17.3185 -4.17199 -14.5517 0 -0 277.134 PRESSURE: 1913200 -11559.4 26.737 352.179 26.737 -11130.9 231.725 349.951 223.79 -12945 GPRESSURE: 1913200 926.616 -277.827 271.715 32.8263 1335.44 324.599 346.836 65.395 -851.291 PRESSAVG: 1913200 618.826 78.8959 151.785 78.8959 513.357 13.8635 146.902 3.42771 -1043.42 GPRESSAVG: 1913200 625.02 77.3538 149.693 73.5359 515.623 22.7376 158.341 -2.71997 -1054.72 ENERGY: 1913200 6357.0635 12225.9239 5044.6402 246.8127 -113876.3015 1579.0084 1.4706 0.0000 35410.3679 -53011.0143 310.2436 -88421.3822 -52830.7921 310.0341 -11878.4279 470.2545 455893.2888 29.5887 28.6410 SMD 1913300 -17.1459 -3.63171 -13.9496 0 -0 67.5994 PRESSURE: 1913300 -11790.6 110.497 196.969 110.497 -11706.3 -10.0543 196.543 -12.94 -12787.8 GPRESSURE: 1913300 548.892 -156.496 113.401 -23.3723 856.211 -165.355 228.389 -63.9232 -867.258 PRESSAVG: 1913300 475.701 -27.4707 147.632 -27.4707 436.828 36.2699 148.033 27.1335 -1009.57 GPRESSAVG: 1913300 471.068 -25.902 147.33 -35.47 437.456 26.8463 146.834 31.4467 -1005.18 ENERGY: 1913300 6326.0548 12309.5538 4978.4588 245.3014 -113988.6114 1697.0175 0.5496 0.0000 35398.7758 -53032.8998 310.1421 -88431.6757 -52837.3854 309.9342 -12094.9024 179.2818 456554.4601 -32.3476 -32.2177 SMD 1913400 -17.3174 -3.67146 -13.7907 0 -0 12.0373 PRESSURE: 1913400 -11480.2 100.517 -274.211 100.517 -12188.3 -34.7933 -279.257 -46.0644 -13292.5 GPRESSURE: 1913400 540.64 10.6021 -79.7931 33.4957 242.129 -70.0305 35.0337 -63.3654 -1368.43 PRESSAVG: 1913400 554.008 7.20746 105.239 7.20746 591.886 60.2872 104.213 50.4998 -1099.3 GPRESSAVG: 1913400 552.378 10.8459 113.288 5.13295 590.549 52.3353 107.982 53.8989 -1097.41 ENERGY: 1913400 6354.6067 12279.9091 5019.1461 259.3581 -113592.1787 1422.0916 0.9239 0.0000 35263.6564 -52992.4869 308.9582 -88256.1433 -52806.7668 309.6047 -12320.3535 -195.2202 457013.8650 15.5316 15.1724 SMD 1913500 -17.2805 -3.75449 -13.9152 0 -0 54.943 PRESSURE: 1913500 -11932.3 218.926 397.111 218.926 -12089.1 298.234 385.405 297.37 -13315.2 GPRESSURE: 1913500 251.091 144.243 232.762 202.109 350.78 154.995 281.31 149.473 -1231.08 PRESSAVG: 1913500 549.499 1.55917 118.294 1.55917 576.758 92.5092 111.545 85.6777 -1093.04 GPRESSAVG: 1913500 552.457 8.20308 108.347 8.95006 572.516 99.3097 113.54 75.2781 -1085.28 ENERGY: 1913500 6411.9175 12364.1105 4977.1649 241.2760 -113484.8054 1238.0628 1.8687 0.0000 35328.8752 -52921.5298 309.5296 -88250.4050 -52738.6875 309.5121 -12445.5364 -209.7355 456891.7740 11.0718 13.2297 SMD 1913600 -17.3283 -4.06011 -14.1594 0 -0 139.432 PRESSURE: 1913600 -11306.6 38.8864 -51.336 38.8864 -11560 237.926 -75.0463 230.84 -12106.5 GPRESSURE: 1913600 1113.72 29.7919 76.2237 -1.97243 726.162 156.598 -65.8809 106.217 -380.834 PRESSAVG: 1913600 475.814 41.2626 9.96866 41.2626 538.521 135.541 -7.53618 131.4 -1004.99 GPRESSAVG: 1913600 476.181 35.793 16.114 40.5341 540.268 143.128 -7.59738 144.687 -1016.63 ENERGY: 1913600 6409.5870 12186.0662 5020.6018 256.1694 -113232.3639 1289.3070 2.9570 0.0000 35169.1099 -52898.5656 308.1299 -88067.6755 -52716.8325 309.0003 -11657.7244 486.3504 456350.6277 3.1155 -0.0592 SMD 1913700 -17.4927 -4.00767 -14.1572 0 -0 138.322 PRESSURE: 1913700 -12025.1 106.659 310.816 106.659 -11547.8 262.95 293.453 260.879 -13034.1 GPRESSURE: 1913700 183.187 76.2828 156.54 47.6747 338.489 83.8596 324.999 83.0187 -1212.91 PRESSAVG: 1913700 445.756 17.3182 22.4424 17.3182 692.231 137.755 2.59101 132.158 -1135.19 GPRESSAVG: 1913700 439.916 19.4263 19.9273 19.3683 695.321 133.835 -11.3743 117.631 -1136.08 ENERGY: 1913700 6336.3032 12275.7684 5016.3511 231.8360 -112864.3038 890.9475 1.5609 0.0000 35179.6912 -52931.8455 308.2226 -88111.5367 -52742.1975 308.6799 -12202.3085 -230.4108 457380.6214 0.9333 -0.2814 SMD 1913800 -17.608 -3.95017 -13.7501 0 0 -3.44856 PRESSURE: 1913800 -11987.9 -157.8 1.97567 -157.8 -11927.9 264.192 -11.6897 257.138 -13041.2 GPRESSURE: 1913800 414.676 -103.205 143.89 -41.3011 212.582 32.5966 21.4489 134.422 -932.784 PRESSAVG: 1913800 349.18 -59.4002 65.9527 -59.4002 617.672 101.202 50.9248 96.2912 -1003.81 GPRESSAVG: 1913800 356.927 -61.6531 63.3254 -68.4379 615.834 98.715 51.9972 103.775 -1001.29 ENERGY: 1913800 6364.2918 12305.5074 5091.4612 239.9945 -113359.6772 1065.8221 1.7812 0.0000 35364.3242 -52926.4949 309.8402 -88290.8191 -52740.4550 308.9162 -12318.9674 -101.8419 455501.7342 -12.3209 -9.5111 SMD 1913900 -17.5691 -4.1869 -13.6439 0 0 -40.6779 PRESSURE: 1913900 -11716.6 -292.724 74.9168 -292.724 -11901.9 395.952 65.1163 384.663 -13001.2 GPRESSURE: 1913900 443.229 -209.5 207.223 -261.674 352.436 336.166 149.582 191.212 -971.679 PRESSAVG: 1913900 385.303 -84.6094 67.0445 -84.6094 488.343 156.497 53.9774 149.387 -957.99 GPRESSAVG: 1913900 385.109 -90.8544 71.7773 -82.6338 494.896 159.408 65.9304 150.825 -959.7 ENERGY: 1913900 6393.9573 12302.7830 5087.9862 245.3418 -113270.8441 1177.9570 1.7315 0.0000 35116.4930 -52944.5943 307.6689 -88061.0873 -52759.9558 309.4702 -12206.5549 -58.6714 456150.2107 -28.1145 -26.5653 SMD 1914000 -17.5556 -4.14498 -13.9443 0 -0 63.3473 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1914000 -11497.1 -242.321 68.6347 -242.321 -11758.3 398.602 58.1577 394.178 -13150.3 GPRESSURE: 1914000 543.196 35.0681 46.1564 -39.5647 373.43 240.616 175.575 395.926 -915.546 PRESSAVG: 1914000 402.542 -25.8227 -28.7826 -25.8227 498.026 185.686 -35.9722 179.82 -993.548 GPRESSAVG: 1914000 404.496 -21.697 -37.8147 -21.4089 492.353 185.773 -42.2108 173.966 -994.827 TIMING: 1914000 CPU: 15015.7, 0.0230062/step Wall: 15015.7, 0.0230062/step, 34.1578 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1914000 6415.2378 12117.0698 5100.7073 243.2194 -113305.5335 1066.9852 1.3183 0.0000 35336.9302 -53024.0655 309.6002 -88360.9957 -52835.9858 309.4042 -12135.2448 0.3597 454931.6947 -30.9933 -32.6593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1914000 WRITING COORDINATES TO DCD FILE AT STEP 1914000 WRITING COORDINATES TO RESTART FILE AT STEP 1914000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1914000 FINISHED WRITING RESTART VELOCITIES SMD 1914100 -17.5752 -4.03594 -13.9884 0 -0 78.2907 PRESSURE: 1914100 -11574.8 472.852 -73.3584 472.852 -12307.9 1.80815 -84.6339 1.20502 -13580.7 GPRESSURE: 1914100 441.036 42.3504 -177.496 202.98 70.6631 -101.846 26.5056 16.0813 -1450.51 PRESSAVG: 1914100 519.829 113.922 58.0372 113.922 438.278 61.5575 45.6308 59.91 -892.091 GPRESSAVG: 1914100 519.169 107.352 74.4494 106.833 438.863 55.8096 44.1184 77.6454 -886.351 ENERGY: 1914100 6336.8497 12287.2963 5123.0933 257.1673 -113475.8777 1184.0093 1.9600 0.0000 35319.8181 -52965.6837 309.4503 -88285.5018 -52776.1382 309.8836 -12487.8069 -312.9367 455756.2587 22.0053 23.8935 SMD 1914200 -17.5055 -4.21885 -14.1877 0 -0 147.177 PRESSURE: 1914200 -11723.3 29.7051 188.515 29.7051 -11072.3 372.188 177.396 370.422 -12401.9 GPRESSURE: 1914200 745.958 -49.7619 26.2214 -2.92574 1278.08 321.917 134.085 207.397 -335.547 PRESSAVG: 1914200 542.612 178.197 68.1892 178.197 508.822 74.6265 54.7245 74.6257 -1091.13 GPRESSAVG: 1914200 546.226 177.656 54.3845 173.891 511.021 80.5589 53.3753 60.5468 -1091.08 ENERGY: 1914200 6349.9796 12335.8989 5111.7017 253.1424 -113245.2709 1133.8157 1.5543 0.0000 35158.0626 -52901.1156 308.0331 -88059.1783 -52715.9057 309.9916 -11732.4569 562.8294 455635.0937 -13.2301 -11.2781 SMD 1914300 -17.2994 -3.81074 -14.2152 0 -0 156.405 PRESSURE: 1914300 -12542.4 -101.31 382.008 -101.31 -12192.8 -230.006 376.439 -233.151 -13533.2 GPRESSURE: 1914300 279.795 -36.1321 289.917 23.7802 382.782 -78.1415 375.218 -185.116 -1183.7 PRESSAVG: 1914300 498.293 101.64 145.861 101.64 622.388 59.666 140.008 58.6987 -1090.36 GPRESSAVG: 1914300 494.732 111.176 142.008 112.176 614.247 60.4357 152.289 60.7314 -1088.88 ENERGY: 1914300 6464.4356 12319.9690 5121.5104 258.5375 -113620.3910 1328.6549 0.5966 0.0000 35216.8280 -52909.8590 308.5479 -88126.6870 -52728.7466 309.7264 -12756.1461 -173.7071 455486.8839 10.1085 6.6984 SMD 1914400 -17.2088 -3.5868 -14.1172 0 -0 122.017 PRESSURE: 1914400 -11573.9 168.32 -30.7904 168.32 -11605.7 -156.253 -33.3438 -160.301 -13202.7 GPRESSURE: 1914400 835.847 252.199 -10.5445 182.693 618.265 -37.1354 30.453 19.907 -1106.86 PRESSAVG: 1914400 600.15 106.534 70.2593 106.534 547.732 -52.5891 67.2147 -57.845 -1112.51 GPRESSAVG: 1914400 598.53 103.298 89.096 100.714 551.071 -52.7219 57.6066 -62.2424 -1116.55 ENERGY: 1914400 6415.3305 12294.2955 4998.9866 254.7544 -113494.0794 1245.0781 0.3133 0.0000 35343.9925 -52941.3285 309.6621 -88285.3209 -52755.0333 310.3263 -12127.4437 115.7510 455491.9887 11.7908 11.0187 SMD 1914500 -16.8145 -3.82427 -13.7904 0 -0 8.14046 PRESSURE: 1914500 -11579 -207.043 -116.759 -207.043 -11360.3 -278.758 -117.306 -275.547 -12955.5 GPRESSURE: 1914500 497.189 -178.883 -65.1522 -201.1 462.895 108.566 138.366 51.7911 -1143.49 PRESSAVG: 1914500 612.722 50.8986 -1.94037 50.8986 544.484 -39.7201 -5.85121 -38.0587 -1116.81 GPRESSAVG: 1914500 605.211 51.2105 -1.14339 54.5514 545.808 -36.955 -1.46952 -40.5845 -1121.57 ENERGY: 1914500 6427.8220 12498.5802 4995.8918 241.1532 -113387.0295 1219.1458 0.7013 0.0000 35078.3625 -52925.3728 307.3348 -88003.7353 -52743.1741 309.8500 -11964.9232 -61.1344 456640.1520 13.4646 9.8157 SMD 1914600 -16.9895 -3.90888 -13.9798 0 -0 73.5839 PRESSURE: 1914600 -11349.8 -125.641 18.0207 -125.641 -11478 -106.829 16.5212 -97.5467 -12614.3 GPRESSURE: 1914600 894.34 83.8738 42.1839 -315.702 448.546 13.9113 -16.9134 73.6388 -727.411 PRESSAVG: 1914600 533.461 57.0813 -5.07577 57.0813 349.949 0.288586 -8.39495 5.13355 -1019.79 GPRESSAVG: 1914600 546.435 54.562 -15.5829 66.2768 341.924 -1.78748 -1.26098 15.7472 -1022.77 ENERGY: 1914600 6330.8122 12237.6467 5093.2821 245.5276 -113618.6374 1309.4922 2.1787 0.0000 35373.4070 -53026.2909 309.9198 -88399.6979 -52834.5049 309.3714 -11814.0535 205.1584 456328.6938 -45.4613 -44.8039 SMD 1914700 -17.3031 -3.44604 -13.9688 0 -0 69.4107 PRESSURE: 1914700 -11533.5 173.817 134.036 173.817 -11918.6 -319.038 129.937 -321.977 -13199.9 GPRESSURE: 1914700 354.427 70.4843 149.414 183.206 395.608 -230.608 112.84 0.760761 -1388.49 PRESSAVG: 1914700 500.363 63.4279 149.827 63.4279 642.335 -7.36193 147.899 -3.38648 -1128.06 GPRESSAVG: 1914700 499.163 64.0834 143.701 54.7866 647.778 -7.02132 139.484 -6.97653 -1116.36 ENERGY: 1914700 6324.2975 12152.6633 5054.3099 253.2095 -113614.6576 1295.8396 1.4197 0.0000 35510.8977 -53022.0203 311.1244 -88532.9180 -52828.6803 309.7636 -12217.3417 -212.8183 456289.2144 4.8799 10.1923 SMD 1914800 -17.2844 -3.39854 -14.0648 0 -0 102.423 PRESSURE: 1914800 -11849 212.696 280.071 212.696 -11825.5 -160.504 268.37 -168.68 -13628.6 GPRESSURE: 1914800 377.854 335.641 111.963 223.31 560.432 -242.012 175.777 36.5889 -1259.65 PRESSAVG: 1914800 495.085 117.44 131.639 117.44 593.907 -102.863 124.18 -109.853 -1083.06 GPRESSAVG: 1914800 483.688 123.413 129.442 105.637 602.585 -101.864 135.56 -106.484 -1080.01 ENERGY: 1914800 6409.6963 12234.8664 5049.1960 257.9947 -113566.7498 1268.6086 1.2965 0.0000 35290.2568 -53054.8344 309.1913 -88345.0912 -52865.7337 309.5469 -12434.3640 -107.1203 457086.3800 1.9779 2.0882 SMD 1914900 -16.7914 -3.49206 -13.443 0 0 -113.953 PRESSURE: 1914900 -12123.2 -47.0392 -49.7237 -47.0392 -11318.6 412.346 -60.1615 405.709 -13593.7 GPRESSURE: 1914900 494.95 -6.23358 -43.6666 -187.629 872.078 332.31 -24.0227 113.244 -1328.83 PRESSAVG: 1914900 478.174 7.95053 123.944 7.95053 690.386 12.0662 112.606 4.87825 -1152.01 GPRESSAVG: 1914900 486.1 8.67023 133.492 19.1388 685.394 5.67802 104.527 -2.86575 -1154.56 ENERGY: 1914900 6434.7702 12287.8612 5053.3576 238.3257 -113635.9634 1293.9271 1.6285 0.0000 35172.5231 -53153.5700 308.1598 -88326.0931 -52977.4971 309.3271 -12345.1857 12.7327 456216.6206 5.5156 5.6434 SMD 1915000 -16.5446 -3.54302 -13.8182 0 -0 16.0535 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1915000 -11686.5 -287.202 108 -287.202 -11070.7 128.501 98.5014 127.277 -13715.1 GPRESSURE: 1915000 965.331 -389.536 133.566 -122.23 1293.67 30.4402 -161.148 -40.1643 -1405.85 PRESSAVG: 1915000 452.969 57.1096 64.5473 57.1096 680.574 14.5434 52.403 12.6746 -1136.65 GPRESSAVG: 1915000 452.833 48.3367 70.7743 68.7457 671.697 15.7479 42.9048 17.8148 -1133.99 TIMING: 1915000 CPU: 15038.6, 0.0229121/step Wall: 15038.6, 0.0229121/step, 34.0118 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1915000 6374.0547 12278.6906 5059.1751 275.3508 -113349.0884 1253.4777 1.2630 0.0000 35095.9679 -53011.1087 307.4890 -88107.0765 -52825.8417 308.7790 -12157.4269 284.3832 455334.3152 -1.0355 -3.1536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1915000 WRITING COORDINATES TO DCD FILE AT STEP 1915000 WRITING COORDINATES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART VELOCITIES SMD 1915100 -16.1375 -3.93396 -13.8692 0 -0 33.4303 PRESSURE: 1915100 -12143.7 -235.319 -232.194 -235.319 -11665.7 184.76 -242.85 187.614 -13431 GPRESSURE: 1915100 46.4082 23.0492 -101.205 -128.671 482.463 230.444 -160.959 87.4997 -1254.81 PRESSAVG: 1915100 476.037 -17.583 -94.8831 -17.583 694.641 -27.5511 -105.283 -25.6309 -1241.34 GPRESSAVG: 1915100 478.295 -10.2446 -101.343 -26.4178 689.024 -18.0119 -94.4303 -18.3595 -1246.22 ENERGY: 1915100 6517.1507 12491.0896 5042.8369 254.9134 -113439.0012 1000.5324 0.8694 0.0000 35132.1128 -52999.4960 307.8057 -88131.6088 -52816.2130 309.4480 -12413.4845 -241.9800 455591.0512 -23.5549 -26.3002 SMD 1915200 -16.7812 -3.98649 -14.0045 0 -0 80.0761 PRESSURE: 1915200 -11518.9 173.11 -235.478 173.11 -11055.4 62.3425 -247.607 67.9813 -13484 GPRESSURE: 1915200 805.136 167.647 -154.791 -35.9283 885.837 140.244 -17.4155 8.50217 -1414.82 PRESSAVG: 1915200 556.992 -23.5474 -15.0096 -23.5474 717.52 -78.7742 -24.585 -76.2121 -1239.26 GPRESSAVG: 1915200 549.353 -29.5354 -9.91758 -17.165 719.871 -79.5853 -33.0762 -87.2001 -1231.07 ENERGY: 1915200 6371.3022 12295.0975 5041.0223 268.7840 -113673.7307 1358.0696 1.8150 0.0000 35344.1257 -52993.5142 309.6632 -88337.6400 -52806.5652 309.5609 -12019.4214 92.0520 454739.8333 11.7505 12.7180 LDB: ============= START OF LOAD BALANCING ============== 15050.8 LDB: ============== END OF LOAD BALANCING =============== 15050.8 SMD 1915300 -17.5941 -3.91029 -14.0691 0 -0 102.162 PRESSURE: 1915300 -11026.1 -44.8693 -196.472 -44.8693 -11158.9 -432.593 -210.613 -431.084 -12994.2 GPRESSURE: 1915300 1109.57 -72.0381 -174.965 35.7965 950.923 -243.368 -137.771 -468.053 -1068.74 PRESSAVG: 1915300 536.512 -43.7323 69.8997 -43.7323 682.252 -91.4226 56.4505 -84.7783 -1220.52 GPRESSAVG: 1915300 539.758 -35.9792 52.6722 -53.3136 685.252 -87.8729 61.9268 -79.4244 -1224.48 ENERGY: 1915300 6318.1295 12351.7674 4967.1619 243.3940 -113607.3623 1346.4009 2.0975 0.0000 35330.9051 -53047.5060 309.5474 -88378.4111 -52861.6389 309.7161 -11726.3985 330.5856 455443.5996 -0.5855 0.1773 LDB: ============= START OF LOAD BALANCING ============== 15053.1 LDB: TIME 15053.1 LOAD: AVG 1.50046 MAX 1.55074 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21941 LDB: TIME 15053.1 LOAD: AVG 1.50046 MAX 1.55074 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21941 LDB: ============== END OF LOAD BALANCING =============== 15053.1 SMD 1915400 -17.1125 -4.33569 -13.7632 0 0 -4.45553 PRESSURE: 1915400 -11452.8 -75.9158 -299.351 -75.9158 -12135 -11.4096 -310.769 -6.30612 -13680.1 GPRESSURE: 1915400 569.767 28.2402 -61.7215 49.9203 237.815 219.321 48.515 84.3371 -1429.13 PRESSAVG: 1915400 597.652 -99.8859 80.0979 -99.8859 611.265 -138.596 68.3803 -139.139 -1205.15 GPRESSAVG: 1915400 606.047 -101.417 85.0503 -90.4938 615.956 -152.727 65.2787 -137.842 -1212.34 ENERGY: 1915400 6444.7911 12310.6524 5014.2553 260.5287 -113172.8480 999.7525 1.3178 0.0000 35081.5646 -53059.9858 307.3629 -88141.5503 -52874.7753 309.4706 -12422.6381 -207.1822 456464.3546 1.2569 3.2223 SMD 1915500 -17.1357 -4.86221 -13.4714 0 0 -106.177 PRESSURE: 1915500 -11877.1 -143.994 -243.584 -143.994 -11629.2 -343.98 -250.425 -348.277 -13915.6 GPRESSURE: 1915500 785.703 59.158 -83.307 -72.4678 722.712 73.5051 -185.539 -71.9601 -1356.23 PRESSAVG: 1915500 634.591 18.907 42.7781 18.907 674.9 -72.3581 33.4293 -72.1576 -1232.19 GPRESSAVG: 1915500 626.475 21.6752 49.975 20.6732 674.672 -71.0412 33.6324 -66.078 -1231.5 ENERGY: 1915500 6395.9683 12313.2029 4980.8721 250.9639 -113930.8137 1519.1443 0.9495 0.0000 35334.7803 -53134.9325 309.5814 -88469.7128 -52946.5035 309.2610 -12473.9513 50.7277 454607.8475 25.7672 23.2142 SMD 1915600 -16.8285 -4.65114 -13.3731 0 0 -140.657 PRESSURE: 1915600 -11343.7 -186.168 -273.76 -186.168 -11413.4 -420.581 -275.823 -419.9 -13581.3 GPRESSURE: 1915600 971.993 -210.826 -285.564 -68.9521 812.218 -309.416 -217.725 -203.816 -1222.35 PRESSAVG: 1915600 635.843 36.1729 80.6323 36.1729 709.392 -174.602 75.9672 -177.81 -1349.9 GPRESSAVG: 1915600 634.682 36.0428 75.6588 29.259 708.244 -167.567 78.4052 -191.637 -1341.75 ENERGY: 1915600 6325.5333 12357.4132 5053.7162 247.4279 -113865.1341 1563.8215 0.3824 0.0000 35283.4886 -53033.3510 309.1320 -88316.8396 -52842.0301 309.7223 -12112.8003 187.2867 455349.1131 -1.5539 0.3914 SMD 1915700 -16.1207 -4.62581 -13.1443 0 0 -220.504 PRESSURE: 1915700 -11583.1 -83.602 175.67 -83.602 -11538.1 -418.424 178.862 -426.478 -13229 GPRESSURE: 1915700 871.719 90.5812 153.982 137.548 833.485 -45.698 275.166 -72.5514 -1079.68 PRESSAVG: 1915700 543.811 53.7472 -66.4602 53.7472 742.527 -240.46 -64.6008 -246.147 -1167.27 GPRESSAVG: 1915700 546.978 49.2743 -69.5777 53.1489 744.025 -244.357 -66.7728 -241.632 -1181.97 ENERGY: 1915700 6363.4764 12255.2776 4963.4343 245.4708 -113513.5157 1324.5858 0.4004 0.0000 35251.6479 -53109.2225 308.8530 -88360.8704 -52929.0526 309.1784 -12116.7526 208.5082 454756.3338 39.6886 36.3432 SMD 1915800 -16.7645 -4.69286 -13.3418 0 0 -152.214 PRESSURE: 1915800 -11539.2 -99.7385 -164.083 -99.7385 -11638.9 -824.241 -157.612 -825.125 -13221.7 GPRESSURE: 1915800 820.669 -0.98481 15.1183 2.00262 717.433 -535.801 -92.5777 -479.309 -1183.16 PRESSAVG: 1915800 479.635 -22.9041 -20.4637 -22.9041 717.054 -211.33 -14.0541 -214.285 -1215.47 GPRESSAVG: 1915800 482.543 -16.4495 -12.6948 -19.8908 713.408 -209.362 -18.7801 -224.55 -1207.01 ENERGY: 1915800 6379.0303 12242.7285 4934.3568 245.6105 -113432.0977 1325.6595 0.5546 0.0000 35149.5162 -53154.6414 307.9582 -88304.1576 -52971.6458 309.4388 -12133.2798 118.3156 455288.6768 -6.2610 -3.6873 SMD 1915900 -17.4232 -4.78915 -13.9177 0 -0 47.4935 PRESSURE: 1915900 -11180.6 124.736 187.067 124.736 -10836 -227.991 184.662 -232.143 -12742.1 GPRESSURE: 1915900 867.807 202.022 207.415 114.364 1344.37 -24.2541 300.796 -212.155 -892.619 PRESSAVG: 1915900 612.105 76.8356 23.9976 76.8356 690.282 -179.161 27.5717 -182.9 -1288.71 GPRESSAVG: 1915900 605.165 62.9017 27.2647 79.8504 691.83 -188.599 34.8551 -175.447 -1291.76 ENERGY: 1915900 6323.0528 12398.3987 4985.3623 262.1810 -113683.4714 1455.5020 0.2119 0.0000 35126.4174 -53132.3452 307.7558 -88258.7626 -52946.6283 308.6089 -11586.2422 439.8524 455168.4098 4.5574 1.7467 SMD 1916000 -17.2492 -4.45043 -13.8655 0 -0 29.0122 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1916000 -11632.9 500.437 75.8473 500.437 -11596.8 -48.5646 65.4161 -48.0142 -13711.3 GPRESSURE: 1916000 719.941 309.115 181.885 300.666 500.887 110.197 138.383 -10.8685 -1554.36 PRESSAVG: 1916000 579.281 107.794 61.5247 107.794 723.633 -56.9437 53.8727 -60.6914 -1270.04 GPRESSAVG: 1916000 574.261 111.634 67.1947 112.722 726.303 -48.2474 59.7136 -60.0124 -1269.84 TIMING: 1916000 CPU: 15061.5, 0.0229553/step Wall: 15061.5, 0.0229553/step, 34.0694 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1916000 6417.8183 12287.9077 5072.0931 251.7463 -113776.0664 1330.9915 0.5365 0.0000 35317.3654 -53097.6077 309.4288 -88414.9731 -52913.1449 308.9396 -12313.6625 -111.1765 454631.8345 10.9582 10.2421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1916000 WRITING COORDINATES TO DCD FILE AT STEP 1916000 WRITING COORDINATES TO RESTART FILE AT STEP 1916000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1916000 FINISHED WRITING RESTART VELOCITIES SMD 1916100 -16.7556 -3.8055 -13.7579 0 0 -8.7344 PRESSURE: 1916100 -11960.7 38.9381 -226.496 38.9381 -11292.1 -233.55 -233.043 -226.824 -13714 GPRESSURE: 1916100 616.226 134.849 -139.618 57.0204 883.801 -60.6099 69.8013 -182.248 -1471.63 PRESSAVG: 1916100 631.627 54.7739 134.964 54.7739 673.037 -116.87 125.528 -116.835 -1187.03 GPRESSAVG: 1916100 639.714 58.4181 126.594 42.8836 676.545 -111.157 118.514 -118.387 -1192.55 ENERGY: 1916100 6410.2701 12294.3783 5013.8973 249.1349 -113557.0661 1197.8444 0.7558 0.0000 35311.7233 -53079.0621 309.3794 -88390.7854 -52889.6024 309.7506 -12322.2570 9.4638 455225.4635 39.2116 41.2354 SMD 1916200 -16.7227 -3.65583 -13.8747 0 -0 31.4947 PRESSURE: 1916200 -11478.7 326.227 91.9974 326.227 -11161.7 -108.223 90.5613 -90.569 -13274.5 GPRESSURE: 1916200 691.488 256.165 21.3809 343.038 825.432 -82.6571 96.7691 82.0865 -1186.42 PRESSAVG: 1916200 585.832 99.4458 10.0892 99.4458 610.989 -29.0906 7.52445 -14.6113 -1192.13 GPRESSAVG: 1916200 590.463 96.4318 11.8283 105.57 602.359 -37.865 -0.738315 -10.0927 -1186.07 ENERGY: 1916200 6474.1971 12287.5897 4968.9328 244.3802 -113608.6430 1461.3271 1.4530 0.0000 35173.0482 -52997.7148 308.1644 -88170.7630 -52806.2469 309.5378 -11971.6429 110.1650 455395.6707 1.5641 2.2505 SMD 1916300 -17.1294 -3.75924 -14.178 0 -0 136.526 PRESSURE: 1916300 -11917.6 -337.902 200.553 -337.902 -12282.8 89.7624 200.202 94.774 -13385.1 GPRESSURE: 1916300 469.252 -9.06587 210.512 -125.485 299.344 96.328 175.366 -77.2426 -1319.89 PRESSAVG: 1916300 530.667 22.3722 57.7528 22.3722 565.216 28.7514 59.5109 41.4185 -1127.32 GPRESSAVG: 1916300 536.247 26.9981 54.5422 15.284 566.48 25.3314 79.6701 31.4842 -1131.05 ENERGY: 1916300 6435.4894 12405.0290 5076.7635 252.9593 -113497.9996 1240.6957 0.5047 0.0000 35055.0249 -53031.5332 307.1303 -88086.5580 -52838.6968 309.2192 -12528.5073 -183.7648 456819.7894 -10.4786 -9.4417 SMD 1916400 -16.9705 -3.75638 -14.1454 0 -0 124.867 PRESSURE: 1916400 -11802.1 203.119 168.026 203.119 -11958.6 398.273 160.6 401.038 -14044.6 GPRESSURE: 1916400 761.394 207.923 404.169 98.5405 334.826 215.669 248.822 268.884 -1497.18 PRESSAVG: 1916400 600.339 97.5611 110.78 97.5611 619.209 4.07823 104.728 10.2969 -1291.68 GPRESSAVG: 1916400 588.456 90.9008 101.556 100.419 630.029 4.88144 89.5666 11.1996 -1284.09 ENERGY: 1916400 6405.3830 12290.5540 5068.5537 249.9612 -114165.6338 1572.3120 0.6089 0.0000 35463.5108 -53114.7502 310.7092 -88578.2610 -52925.4113 309.3191 -12601.7576 -133.6520 455464.1867 -24.0430 -21.8676 SMD 1916500 -16.9271 -3.45863 -14.1503 0 -0 126.212 PRESSURE: 1916500 -11203.5 367.276 315.204 367.276 -11775.3 -111.167 305.828 -103.804 -12626.1 GPRESSURE: 1916500 1015.39 59.6261 344.381 205.967 378.219 -337.526 177.774 -67.3423 -720.806 PRESSAVG: 1916500 668.254 99.1005 183.248 99.1005 592.039 12.529 175.731 15.4966 -1216.78 GPRESSAVG: 1916500 673.323 88.9928 190.331 101.717 576.974 13.282 186.199 25.4763 -1224.15 ENERGY: 1916500 6324.7774 12311.7605 5029.9458 230.9970 -113410.7872 1286.5214 1.5459 0.0000 35055.1782 -53170.0611 307.1317 -88225.2393 -52989.1895 309.8804 -11868.2982 224.2678 456039.3464 14.5036 8.7162 SMD 1916600 -16.7195 -3.78745 -14.0241 0 -0 82.0177 PRESSURE: 1916600 -11630.9 -141.585 318.332 -141.585 -12013.8 -240.215 309.79 -231.215 -13522.6 GPRESSURE: 1916600 365.046 -324.708 173.643 -154.78 218.771 -257.162 123.606 -321.011 -1400.02 PRESSAVG: 1916600 673.743 38.9856 44.004 38.9856 538.9 -50.2494 36.6163 -42.2954 -1260.36 GPRESSAVG: 1916600 669.056 50.9241 45.8366 34.5172 547.11 -47.2913 33.4843 -45.3349 -1265.3 ENERGY: 1916600 6406.0784 12255.2490 5016.1319 252.0572 -113412.1999 1270.2914 0.7722 0.0000 34989.4120 -53222.2077 306.5555 -88211.6198 -53038.6910 307.9727 -12389.1199 -272.0673 455514.0499 -15.9042 -16.3791 SMD 1916700 -17.2204 -4.40214 -13.7518 0 0 -12.9192 PRESSURE: 1916700 -10926.8 46.9068 -25.7728 46.9068 -11206.9 74.475 -30.1101 88.0502 -13320.9 GPRESSURE: 1916700 836.023 45.5984 -53.6324 7.48134 784.777 -46.9604 12.6939 -77.3474 -1168.13 PRESSAVG: 1916700 715.125 86.5269 172.469 86.5269 634.062 -113.925 163.812 -98.7264 -1193.34 GPRESSAVG: 1916700 711.018 90.1678 169.088 92.452 632.008 -112.799 163.693 -98.0731 -1186.38 ENERGY: 1916700 6368.5936 12416.9341 5075.7091 249.3610 -113700.8586 1235.8302 0.8211 0.0000 35220.5842 -53133.0253 308.5809 -88353.6095 -52940.7772 308.7752 -11818.1921 150.8885 454003.8370 51.9501 52.2162 SMD 1916800 -17.6385 -4.73448 -13.7884 0 0 -0.557747 PRESSURE: 1916800 -11602.9 153.242 409.475 153.242 -12007.7 28.1373 400.528 40.6878 -13642.3 GPRESSURE: 1916800 633.965 -92.2337 473.248 155.655 230.422 99.6065 231.197 233.374 -1468.29 PRESSAVG: 1916800 673.951 -29.2448 113.214 -29.2448 577.137 -80.5539 106.829 -68.6267 -1219.29 GPRESSAVG: 1916800 682.577 -25.5458 117.118 -34.5469 565.577 -76.9257 104.361 -72.7039 -1212.18 ENERGY: 1916800 6333.3009 12346.5217 5024.2937 260.9892 -113664.5615 1275.9899 0.8029 0.0000 35267.1289 -53155.5343 308.9886 -88422.6632 -52967.8977 309.4410 -12417.6274 -201.2995 455299.4411 10.5983 11.9915 SMD 1916900 -17.5838 -4.40077 -13.6924 0 0 -34.2453 PRESSURE: 1916900 -11821.1 -211.61 89.8218 -211.61 -11866.2 205.858 81.4184 213.138 -13652.7 GPRESSURE: 1916900 358.103 -40.2044 113.838 -225.299 247.09 133.09 182.065 189.503 -1325.56 PRESSAVG: 1916900 660.231 6.60136 281.831 6.60136 539.871 -136.738 273.68 -126.455 -1255.57 GPRESSAVG: 1916900 664.453 5.18438 274.372 -0.0372232 550.897 -142.893 265.346 -121.069 -1254.28 ENERGY: 1916900 6403.7737 12325.9981 4967.0286 251.8998 -113648.8201 1299.6503 0.8095 0.0000 35255.2311 -53144.4290 308.8844 -88399.6601 -52964.9793 309.3979 -12446.6581 -240.1220 455629.0457 -18.4904 -12.9755 SMD 1917000 -17.1756 -4.26119 -13.2607 0 0 -184.573 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1917000 -11477.3 -4.88417 249.328 -4.88417 -11774.5 92.8008 242.682 99.5795 -13995.9 GPRESSURE: 1917000 736.18 16.2368 156.448 -34.874 378.114 -22.4032 36.8732 109.821 -1639.98 PRESSAVG: 1917000 700.976 24.4051 188.512 24.4051 567.252 13.9731 179.013 21.6863 -1178.64 GPRESSAVG: 1917000 695.645 20.5024 194.154 32.8214 567.812 13.3243 186.471 9.80552 -1179.83 TIMING: 1917000 CPU: 15084.4, 0.0228951/step Wall: 15084.4, 0.0228951/step, 33.9737 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1917000 6408.4182 12266.1493 4968.4895 233.6746 -113429.1354 1161.5025 1.0274 0.0000 35308.2611 -53081.6127 309.3490 -88389.8738 -52894.4154 308.6911 -12415.8709 -175.2284 455389.7484 29.8617 27.8754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1917000 WRITING COORDINATES TO DCD FILE AT STEP 1917000 WRITING COORDINATES TO RESTART FILE AT STEP 1917000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1917000 FINISHED WRITING RESTART VELOCITIES SMD 1917100 -16.5461 -4.22825 -13.2108 0 0 -202.264 PRESSURE: 1917100 -11462.1 148.548 233.257 148.548 -11941.4 -40.1194 239.244 -27.7555 -13192.1 GPRESSURE: 1917100 854.275 158.298 -76.8746 -79.9006 407.974 56.3801 162.56 -33.1084 -886.339 PRESSAVG: 1917100 758.062 -17.5817 187.198 -17.5817 402.847 -95.171 188.045 -87.0371 -1230.44 GPRESSAVG: 1917100 754.411 -4.07381 179.245 -34.3292 410.005 -91.6308 188.602 -76.9015 -1224.97 ENERGY: 1917100 6445.9209 12298.6982 5030.2302 237.5432 -113612.8424 1328.1774 1.2831 0.0000 35163.1738 -53107.8154 308.0779 -88270.9893 -52922.6148 308.6947 -12198.5532 125.3034 455322.9437 -23.1758 -20.1838 SMD 1917200 -16.7347 -4.1391 -13.4728 0 0 -111.583 PRESSURE: 1917200 -11381.9 175.766 -14.8095 175.766 -11750.8 359.655 -11.304 370.924 -13766.2 GPRESSURE: 1917200 849.855 -13.2611 64.7766 -75.8932 558.546 277.47 138.788 274.754 -1294.22 PRESSAVG: 1917200 675.671 73.3422 240.256 73.3422 546.143 45.9085 244.479 59.1972 -1220.14 GPRESSAVG: 1917200 687.642 58.0538 246.457 87.7236 532.806 42.2522 248.35 62.733 -1223.83 ENERGY: 1917200 6467.5915 12234.1844 4983.5119 247.4305 -113684.1176 1429.7718 1.5797 0.0000 35186.0825 -53133.9652 308.2786 -88320.0477 -52950.1395 309.2137 -12299.6585 38.0618 454782.8088 0.5594 -1.1259 SMD 1917300 -17.2693 -3.85052 -13.4608 0 0 -116.087 PRESSURE: 1917300 -11604.4 103.071 42.2513 103.071 -11763.7 221.303 36.7383 235.406 -13293.5 GPRESSURE: 1917300 562.872 134.829 -78.385 13.3993 697.063 128.886 -26.65 283.608 -1042.29 PRESSAVG: 1917300 675.173 48.732 129.728 48.732 619.039 101.478 127.635 110.651 -1187.34 GPRESSAVG: 1917300 668.085 54.3339 129.753 44.9028 627.378 96.9988 132.565 110.844 -1192.56 ENERGY: 1917300 6470.9689 12256.8723 4949.7346 256.4147 -113446.6201 1277.9376 1.9601 0.0000 35117.7338 -53114.9981 307.6797 -88232.7319 -52929.8037 308.6999 -12220.5097 72.5483 455464.9660 35.6257 34.2996 SMD 1917400 -16.6606 -3.76663 -13.5374 0 0 -89.8532 PRESSURE: 1917400 -11003.1 300.061 407.827 300.061 -12025.9 121.36 402.739 138.831 -13659.2 GPRESSURE: 1917400 951.116 157.253 346.687 202.156 679.989 222.606 364.56 358.887 -1071.51 PRESSAVG: 1917400 621.787 143.482 191.365 143.482 575.11 31.5992 186.253 47.8568 -1186.97 GPRESSAVG: 1917400 616.117 141.817 198.607 148.023 573.659 33.3823 171.68 51.3268 -1186.89 ENERGY: 1917400 6401.0298 12212.6038 4954.8655 238.4666 -113460.2269 1279.9127 2.0669 0.0000 35126.1054 -53245.1763 307.7531 -88371.2816 -53066.0879 308.9540 -12229.3876 186.5311 455070.4285 3.3077 0.9621 SMD 1917500 -16.4534 -4.18612 -13.6918 0 0 -36.5452 PRESSURE: 1917500 -11923.8 244.334 -64.2039 244.334 -11446.5 275.327 -67.1361 290.272 -13348.9 GPRESSURE: 1917500 255.469 111.603 105.164 106.13 656.026 73.7739 265.891 110.916 -1126.44 PRESSAVG: 1917500 575.137 114.98 193.99 114.98 633.44 125.359 189.492 142.678 -1201.25 GPRESSAVG: 1917500 577.333 116.216 186.633 121.11 627.53 132.639 198.368 128.982 -1189.82 ENERGY: 1917500 6370.4399 12282.7517 4999.8928 242.7298 -113440.1197 1114.7993 1.7489 0.0000 35203.6204 -53224.1370 308.4322 -88427.7575 -53037.1829 308.1028 -12239.7544 -71.6465 455037.7506 2.4435 5.0152 SMD 1917600 -16.7406 -4.34096 -13.578 0 0 -76.4142 PRESSURE: 1917600 -11935.6 -40.3757 74.817 -40.3757 -12046.5 -31.6239 78.3724 -12.9765 -14107.1 GPRESSURE: 1917600 243.836 -150.334 297.03 -209.677 30.7723 -34.4218 95.9619 23.958 -1960.76 PRESSAVG: 1917600 557.138 90.6578 151.551 90.6578 654.566 73.8885 152.265 93.3404 -1183.91 GPRESSAVG: 1917600 564.963 98.234 164.451 87.6992 653.159 66.5888 162.08 108.624 -1192.03 ENERGY: 1917600 6526.5885 12250.4855 4981.4819 246.3112 -113092.7280 802.2835 1.5622 0.0000 35006.9986 -53277.0166 306.7095 -88284.0152 -53092.3524 309.0067 -12696.3825 -562.0504 454593.4162 9.2646 8.6970 SMD 1917700 -17.1135 -4.67219 -13.806 0 -0 2.42416 PRESSURE: 1917700 -12052.1 704.052 498.236 704.052 -12078.2 -76.6389 499.853 -61.3564 -13900.9 GPRESSURE: 1917700 434.536 444.227 298.232 372.903 423.865 -49.6831 355.765 44.4696 -1553.3 PRESSAVG: 1917700 523.826 148.037 224.419 148.037 541.873 146.372 228.091 161.354 -1138.06 GPRESSAVG: 1917700 522.932 130.409 216.933 149.716 547.432 154.308 209.17 155.179 -1141.69 ENERGY: 1917700 6575.8424 12223.4805 4997.9795 248.4490 -113483.9533 1109.7652 0.6764 0.0000 35112.2558 -53215.5046 307.6317 -88327.7604 -53025.2937 308.9130 -12677.0735 -231.6330 454566.5653 -24.1192 -23.7755 SMD 1917800 -17.5643 -4.92926 -13.5235 0 0 -96.0391 PRESSURE: 1917800 -11847.6 77.8534 -78.0084 77.8534 -11780.5 113.996 -77.6354 123.965 -13293.9 GPRESSURE: 1917800 372.557 -26.9839 92.3172 -46.5649 346.348 60.3928 231.083 -4.1591 -1226.33 PRESSAVG: 1917800 593.01 115.537 199.099 115.537 640.095 117.829 202.084 129.911 -1197.92 GPRESSAVG: 1917800 592.071 119.563 200.366 107.882 641.433 112.547 203.764 125.41 -1197.05 ENERGY: 1917800 6428.1443 12220.7325 4931.3436 250.7578 -113269.5787 877.3754 0.5577 0.0000 35355.0975 -53205.5699 309.7594 -88560.6674 -53018.4678 308.9767 -12307.3243 -169.1434 455071.1840 11.7300 12.1520 SMD 1917900 -17.3102 -4.58772 -13.9561 0 -0 53.8731 PRESSURE: 1917900 -11670.1 627.325 -65.0465 627.325 -12146.6 31.9261 -70.166 43.1325 -13160.5 GPRESSURE: 1917900 658.445 260.976 113.347 255.905 114.397 -70.7906 132.283 -10.4863 -1519.5 PRESSAVG: 1917900 632.4 59.3675 190.035 59.3675 552.676 -0.516856 186.186 9.64003 -1256.08 GPRESSAVG: 1917900 627.638 62.9138 184.545 69.2722 552.929 0.210531 192.461 22.509 -1254.89 ENERGY: 1917900 6430.6553 12402.7064 5013.2773 262.2730 -113587.6205 1183.9248 0.6022 0.0000 35129.1896 -53164.9919 307.7801 -88294.1815 -52978.6750 308.9716 -12325.7053 -248.8877 455213.1943 -23.6690 -24.7728 SMD 1918000 -17.4679 -3.8096 -13.9201 0 -0 41.0401 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1918000 -12010.7 549.487 401.234 549.487 -12166.5 -174.636 397.413 -170.412 -13236.9 GPRESSURE: 1918000 337.463 549.499 294.463 435.325 312.687 -49.8293 340.228 -113.354 -1030.07 PRESSAVG: 1918000 637.394 24.8892 172.9 24.8892 454.32 91.8306 170.445 98.8629 -1088.9 GPRESSAVG: 1918000 643.157 35.2502 176.811 27.3972 457.971 91.8995 161.632 91.2935 -1088.37 TIMING: 1918000 CPU: 15107.5, 0.0230539/step Wall: 15107.5, 0.0230539/step, 34.203 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1918000 6441.3098 12174.6691 4994.2479 248.8643 -113294.7656 1081.2491 0.4889 0.0000 35210.9998 -53142.9368 308.4969 -88353.9366 -52953.3110 308.7860 -12471.3734 -126.6398 455801.8142 0.9365 4.2516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1918000 WRITING COORDINATES TO DCD FILE AT STEP 1918000 WRITING COORDINATES TO RESTART FILE AT STEP 1918000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1918000 FINISHED WRITING RESTART VELOCITIES SMD 1918100 -16.8648 -3.77937 -13.8922 0 -0 30.9951 PRESSURE: 1918100 -11381.8 222.046 -131.948 222.046 -12345.3 593.016 -131.656 601.515 -12844.8 GPRESSURE: 1918100 667.548 205.694 -173.613 36.1641 449.204 447.048 -261.55 471.471 -884.067 PRESSAVG: 1918100 616.602 109.896 11.4296 109.896 501.732 -54.8983 8.50272 -47.1074 -1083.3 GPRESSAVG: 1918100 617.936 99.5973 8.91758 94.6542 499.422 -47.7742 19.0203 -63.3051 -1084.37 ENERGY: 1918100 6330.5581 12280.8316 4979.7097 244.9807 -113536.3026 1331.0779 1.0852 0.0000 35231.4049 -53136.6545 308.6757 -88368.0594 -52947.4854 309.5982 -12190.6491 77.5620 454548.4695 11.6795 10.9954 SMD 1918200 -17.0278 -3.94176 -13.7825 0 0 -7.47257 PRESSURE: 1918200 -11362.1 125.51 477.701 125.51 -12397.8 115.535 477.014 124.17 -13256.1 GPRESSURE: 1918200 862.866 137.665 143.16 204.438 451.787 167.173 258.06 -11.4186 -992.502 PRESSAVG: 1918200 615.384 73.9405 169.935 73.9405 411.906 9.56341 169.386 16.1948 -1100.99 GPRESSAVG: 1918200 624.186 74.2597 164.038 81.3018 409.69 8.13201 176.853 32.8964 -1107.05 ENERGY: 1918200 6409.3273 12257.4695 5003.5512 262.6104 -113515.5222 1257.7454 1.1322 0.0000 35306.5642 -53017.1220 309.3342 -88323.6862 -52824.4670 309.5946 -12338.6335 107.3839 455139.8640 -24.5667 -24.3924 SMD 1918300 -17.2894 -4.39274 -13.9717 0 -0 57.9052 PRESSURE: 1918300 -11629.9 222.385 167.468 222.385 -12362.8 -4.53582 165.729 -2.73915 -13460.2 GPRESSURE: 1918300 837.273 266.777 187.982 205.221 149.007 -275.789 203.317 -130.249 -1079.66 PRESSAVG: 1918300 739.466 122.067 116.962 122.067 433.523 31.6357 117.07 37.7618 -1166.86 GPRESSAVG: 1918300 733.055 117.903 123.232 136.576 434.757 25.4174 107.026 35.5134 -1160.81 ENERGY: 1918300 6421.4785 12194.1456 5048.7349 259.4125 -113484.1224 1294.6655 1.6970 0.0000 35279.7554 -52984.2329 309.0993 -88263.9883 -52801.9368 308.9863 -12484.2764 -31.1259 455347.4667 2.0442 2.3325 SMD 1918400 -17.6844 -4.20382 -13.2925 0 0 -178.388 PRESSURE: 1918400 -11454.2 201.963 248.865 201.963 -11552.3 498.553 249.367 495.07 -13131.5 GPRESSURE: 1918400 890.729 85.7832 146.763 165.918 899.556 309.245 155.475 387.219 -899.776 PRESSAVG: 1918400 757.753 95.6903 159.434 95.6903 480.332 41.1895 157.176 38.3503 -1280.87 GPRESSAVG: 1918400 758.133 94.3275 172.41 86.3326 479.79 35.9769 146.726 30.1651 -1282.18 ENERGY: 1918400 6292.0718 12238.9277 5054.5696 256.2924 -113638.1051 1458.9072 1.5024 0.0000 35337.7615 -52998.0724 309.6075 -88335.8339 -52808.7495 309.8739 -12045.9914 296.8362 454921.3186 -14.2610 -14.7515 SMD 1918500 -17.2657 -3.67883 -12.9927 0 0 -282.882 PRESSURE: 1918500 -12050.8 258.567 90.45 258.567 -12446.1 222.495 94.9083 221.267 -14129.7 GPRESSURE: 1918500 115.22 127.937 -4.82155 176.615 283.06 -84.2511 243.164 -36.847 -1872.49 PRESSAVG: 1918500 675.326 93.7834 72.4844 93.7834 578.234 25.4203 75.0221 24.801 -1224.51 GPRESSAVG: 1918500 671.011 96.9391 60.7189 88.6949 583.067 37.6983 92.7 36.2452 -1231.63 ENERGY: 1918500 6536.7727 12174.5827 5004.9084 251.1902 -113307.1174 1099.9760 0.7346 0.0000 35334.8322 -52904.1206 309.5818 -88238.9528 -52721.6802 309.9334 -12875.5563 -491.4039 455502.4049 9.6827 7.4839 SMD 1918600 -16.682 -3.69629 -13.2638 0 0 -189.067 PRESSURE: 1918600 -11601.9 -181.251 397.178 -181.251 -11887.5 360.958 402.553 365.734 -13287.6 GPRESSURE: 1918600 399.571 -98.5918 178.231 -173.341 352.465 0.384538 207.547 153.151 -1080.36 PRESSAVG: 1918600 622.672 36.9887 147.732 36.9887 564.012 29.0816 153.238 29.5367 -1274.49 GPRESSAVG: 1918600 620.848 36.1672 140.704 30.9153 560.759 25.2427 151.262 27.7918 -1269.37 ENERGY: 1918600 6489.8669 12311.8306 5008.5894 263.2740 -113294.8099 1082.4282 1.1003 0.0000 35221.3065 -52916.4139 308.5872 -88137.7204 -52733.1551 309.9304 -12258.9804 -109.4406 455376.4823 -29.2697 -29.2525 SMD 1918700 -17.1862 -3.58721 -13.7286 0 0 -27.9347 PRESSURE: 1918700 -11866.7 -220.11 62.7189 -220.11 -11383.1 31.4921 63.6166 40.1953 -13849.6 GPRESSURE: 1918700 676.768 -126.206 13.4219 -95.6969 864.462 -59.0546 60.9101 15.0288 -1390.82 PRESSAVG: 1918700 629.593 15.0204 101.799 15.0204 556.227 113.972 105.751 121.012 -1109.46 GPRESSAVG: 1918700 629.857 15.2828 110.896 24.7876 550.797 107.448 102.715 124.321 -1102.6 ENERGY: 1918700 6507.9860 12316.3294 5068.3692 270.6078 -113533.9476 1387.8000 0.9500 0.0000 35058.9811 -52922.9241 307.1650 -87981.9053 -52740.2144 310.0088 -12366.4709 50.1382 454256.5463 25.4529 26.0179 SMD 1918800 -17.2057 -3.71815 -13.7771 0 0 -11.4409 PRESSURE: 1918800 -11350.1 -5.06715 -144.148 -5.06715 -12254.6 168.866 -151.209 185.93 -13182.8 GPRESSURE: 1918800 945.199 80.8695 -148.094 96.4803 389.965 171.12 -59.4398 -97.7804 -976.163 PRESSAVG: 1918800 601.065 -51.0118 104.451 -51.0118 584.805 -22.4397 102.422 -11.0016 -1089.03 GPRESSAVG: 1918800 602.899 -36.0853 107.54 -46.506 596.691 -24.6157 107.025 -21.8359 -1098.12 ENERGY: 1918800 6500.5225 12267.3100 5018.6245 240.5028 -113415.7221 1046.9582 0.8858 0.0000 35364.3523 -52976.5661 309.8405 -88340.9184 -52787.8873 309.5204 -12262.5246 119.6671 454195.9108 32.2811 33.8219 SMD 1918900 -16.8427 -4.2477 -14.2635 0 -0 157.203 PRESSURE: 1918900 -11892.1 -248.306 202.422 -248.306 -12085.1 146.259 191.79 160.977 -13299.9 GPRESSURE: 1918900 589.111 45.404 105.202 -195.17 523.039 -71.5015 -23.7185 124.893 -1100.54 PRESSAVG: 1918900 623.861 86.7216 156.407 86.7216 489.799 62.0375 149.533 79.8018 -1125.11 GPRESSAVG: 1918900 624.596 78.3753 145.138 79.6557 478.76 68.488 136.804 80.2438 -1122.8 ENERGY: 1918900 6440.9454 12223.8740 4995.4442 241.3481 -113710.3231 1288.4554 0.8462 0.0000 35573.3386 -52946.0713 311.6715 -88519.4099 -52757.5930 309.7267 -12425.7014 3.8710 454473.1529 -3.8158 -6.4803 SMD 1919000 -16.8527 -4.70514 -13.6209 0 0 -66.3972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1919000 -11400.5 226.56 204.248 226.56 -12418.6 -163.536 208.616 -146.945 -13463.9 GPRESSURE: 1919000 932.064 228.534 227.921 267.206 150.694 -170.497 237.595 -277.625 -1148.76 PRESSAVG: 1919000 691.1 48.4778 187.86 48.4778 536.022 -66.6173 186.105 -52.2315 -1214.77 GPRESSAVG: 1919000 687.365 45.7795 194.392 52.3851 536.823 -59.2881 191.68 -54.0056 -1211.59 TIMING: 1919000 CPU: 15130.6, 0.0230615/step Wall: 15130.6, 0.0230615/step, 34.2079 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1919000 6548.5306 12207.6733 5053.8063 265.0851 -113722.6693 1289.4745 1.0032 0.0000 35489.2710 -52867.8252 310.9349 -88357.0962 -52686.4406 310.9825 -12427.6773 -21.9993 453533.3562 4.1160 4.2006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1919000 WRITING COORDINATES TO DCD FILE AT STEP 1919000 WRITING COORDINATES TO RESTART FILE AT STEP 1919000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1919000 FINISHED WRITING RESTART VELOCITIES SMD 1919100 -17.2798 -4.47837 -13.4569 0 0 -123.705 PRESSURE: 1919100 -11285.1 12.2246 452.074 12.2246 -11379.1 6.20628 465.132 12.397 -13239.6 GPRESSURE: 1919100 542.058 134.468 354.153 -14.1612 698.173 -44.6053 244.28 -21.5122 -1165.15 PRESSAVG: 1919100 695.766 18.5113 217.15 18.5113 497.955 41.6621 225.983 53.145 -1268.49 GPRESSAVG: 1919100 697.229 14.5393 213.241 20.8381 496.408 36.58 226.357 62.1795 -1268.11 ENERGY: 1919100 6409.1600 12315.4770 5077.4146 261.9518 -113333.7335 1025.0683 0.8091 0.0000 35388.9866 -52854.8661 310.0563 -88243.8527 -52664.4218 310.4640 -11967.9280 25.0276 454774.1684 -24.9243 -24.8241 SMD 1919200 -17.0428 -4.0227 -13.3095 0 0 -175.257 PRESSURE: 1919200 -11647.1 -149.708 182.021 -149.708 -12029 -169.838 189.424 -159.069 -13405.7 GPRESSURE: 1919200 451.385 5.21826 59.7772 1.68429 422.151 -29.4552 128.525 -175.139 -1364.92 PRESSAVG: 1919200 637.441 -18.4924 168.07 -18.4924 486.586 -120.808 178.548 -112.08 -1099.36 GPRESSAVG: 1919200 638.364 -18.9796 168.453 -21.2843 489.675 -117.999 180.344 -111.234 -1109.01 ENERGY: 1919200 6387.8882 12050.7468 5066.2633 248.7203 -113221.5515 1019.1419 0.6259 0.0000 35499.8965 -52948.2686 311.0280 -88448.1651 -52752.5735 310.0426 -12360.6216 -163.7948 455115.8921 8.2233 6.3415 LDB: ============= START OF LOAD BALANCING ============== 15142.8 LDB: ============== END OF LOAD BALANCING =============== 15142.8 SMD 1919300 -17.1653 -3.92172 -13.522 0 0 -101.782 PRESSURE: 1919300 -11216.3 143.744 -152.154 143.744 -11766.6 -459.811 -149.597 -447.189 -13227.7 GPRESSURE: 1919300 701.617 251.699 -137.806 300.641 547.976 -393.322 40.7716 -257.116 -1284.25 PRESSAVG: 1919300 654.949 -57.6161 111.569 -57.6161 490.92 -30.2582 115.134 -17.5002 -1144.93 GPRESSAVG: 1919300 650.114 -50.9727 126.371 -53.9139 489.707 -33.0417 104.955 -23.539 -1140.62 ENERGY: 1919300 6486.8393 12454.4579 5007.8327 236.2716 -113368.5833 1121.0631 0.7499 0.0000 35055.7295 -53005.6393 307.1365 -88061.3689 -52830.7423 309.3970 -12070.2074 -11.5539 454724.5374 0.3133 -0.2666 LDB: ============= START OF LOAD BALANCING ============== 15145.1 LDB: TIME 15145.1 LOAD: AVG 1.50463 MAX 1.56744 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22178 LDB: TIME 15145.1 LOAD: AVG 1.50463 MAX 1.56744 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22178 LDB: ============== END OF LOAD BALANCING =============== 15145.1 SMD 1919400 -17.7858 -3.66694 -13.8242 0 -0 2.8581 PRESSURE: 1919400 -11668.4 -114.308 -3.12787 -114.308 -11693.9 -411.907 17.7924 -414.571 -13220.1 GPRESSURE: 1919400 497.926 1.54726 -17.1843 31.7793 850.908 -369.334 16.2075 -178.661 -1119.38 PRESSAVG: 1919400 672.363 -30.3796 139.128 -30.3796 506.748 -169.185 145.327 -165.072 -1249.64 GPRESSAVG: 1919400 678.724 -26.4637 129.159 -36.5518 505.482 -162.773 165.396 -162.485 -1243.96 ENERGY: 1919400 6392.3782 12108.8647 5030.2910 261.5287 -113326.3951 1126.2518 0.4300 0.0000 35405.1688 -53001.4818 310.1981 -88406.6507 -52822.2248 309.1851 -12194.1517 76.4844 453585.3465 -23.5103 -19.9165 SMD 1919500 -17.3664 -4.08701 -14.2264 0 -0 142.238 PRESSURE: 1919500 -11512 -175.347 362.068 -175.347 -12208.3 -461.671 361.26 -447.383 -13855.3 GPRESSURE: 1919500 732.261 -185.62 315.342 -125.377 434.49 -314.532 288.149 -181.508 -1553.68 PRESSAVG: 1919500 578.611 -79.4457 96.7918 -79.4457 514.883 -116.231 99.6436 -104.036 -1098.06 GPRESSAVG: 1919500 585.701 -81.4952 94.8103 -78.8195 513.052 -119.015 87.8515 -103.054 -1099.2 ENERGY: 1919500 6341.9194 12307.6352 4988.4901 252.4101 -113115.9201 948.8806 0.8850 0.0000 35242.3688 -53033.3308 308.7717 -88275.6996 -52846.1853 309.2962 -12525.1975 -128.9756 454712.9710 -1.5234 -0.1497 SMD 1919600 -17.2736 -3.72012 -14.0934 0 -0 95.6631 PRESSURE: 1919600 -11962.4 -106.412 405.69 -106.412 -12297.4 215.078 407.332 220.119 -12874.6 GPRESSURE: 1919600 397.721 -159.622 280.143 48.9401 398.779 192.657 364.793 177.314 -1023.41 PRESSAVG: 1919600 617.344 -53.6733 188.385 -53.6733 537.273 -80.2781 187.734 -72.8221 -1160.05 GPRESSAVG: 1919600 602.782 -48.215 190.519 -50.7266 545.331 -83.6998 189.611 -80.8765 -1157.36 ENERGY: 1919600 6374.5270 12347.4372 4962.0269 256.8131 -113226.3390 1107.2977 0.2745 0.0000 34969.6595 -53208.3030 306.3824 -88177.9626 -53020.4896 308.0001 -12378.1501 -75.6369 454968.5089 -1.8106 -3.0821 SMD 1919700 -16.9523 -4.18225 -13.933 0 -0 39.6105 PRESSURE: 1919700 -11373 -301.804 231.691 -301.804 -11560.5 80.7308 239.978 92.5514 -12934.5 GPRESSURE: 1919700 807.023 -269.954 273.713 -95.178 800.48 110.084 361.25 146.935 -1092.81 PRESSAVG: 1919700 699.982 -33.5078 186.751 -33.5078 508.93 -24.7895 189.842 -14.7057 -1230.63 GPRESSAVG: 1919700 704.222 -47.155 194.991 -29.3896 506.596 -29.1836 189.771 -11.6665 -1238.73 ENERGY: 1919700 6314.2447 12223.8559 5012.2875 252.8377 -113501.4607 1255.4988 0.9950 0.0000 35187.6974 -53254.0437 308.2927 -88441.7412 -53060.4343 307.9344 -11955.9951 171.5633 454753.7223 -7.2384 -9.3048 SMD 1919800 -17.4214 -4.19313 -13.7302 0 0 -31.1792 PRESSURE: 1919800 -11007.4 164.132 -45.3818 164.132 -11516.8 -293.368 -36.5151 -281.798 -13005 GPRESSURE: 1919800 821.059 -24.9221 150.731 88.6168 836.721 -298.493 173.275 -220.051 -1044.64 PRESSAVG: 1919800 679.844 -88.0964 81.1819 -88.0964 541.759 -195.334 91.7837 -184.216 -1206.18 GPRESSAVG: 1919800 676.789 -81.7318 79.8751 -101.281 536.91 -193.971 98.7939 -178.271 -1205.5 ENERGY: 1919800 6381.8194 12237.3955 4977.3119 240.9768 -113411.9934 1282.8989 1.2556 0.0000 35024.5940 -53265.7414 306.8637 -88290.3354 -53080.9056 308.5314 -11843.0757 204.3799 455283.0907 5.1407 2.7346 SMD 1919900 -17.2206 -4.44292 -13.1312 0 0 -239.639 PRESSURE: 1919900 -11188.5 -238.521 118.616 -238.521 -11760.5 -324.827 127.642 -322.812 -13078.4 GPRESSURE: 1919900 878.893 -41.9553 91.9906 -63.4568 666.06 -309.993 219.732 -185.788 -1247.57 PRESSAVG: 1919900 637.37 -130.521 105.686 -130.521 446.139 -161.947 114.269 -156.058 -1138.87 GPRESSAVG: 1919900 639.323 -134.694 94.7466 -118.963 447.986 -156.497 97.4071 -155.527 -1137.94 ENERGY: 1919900 6368.5971 12233.2631 5034.9009 240.2993 -113176.2888 951.0220 1.7769 0.0000 35041.9505 -53304.4789 307.0158 -88346.4294 -53117.8693 308.2746 -12009.1543 99.1264 455373.8279 -18.4549 -16.8771 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1920000 -16.897 -4.36165 -13.0893 0 0 -254.52 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1920000 -11163.8 -127.25 -107.629 -127.25 -12375 -653.869 -87.5337 -650.38 -13183.4 GPRESSURE: 1920000 660.983 -136.643 24.8701 -22.8502 178.453 -557.855 68.4184 -542.416 -1100.24 PRESSAVG: 1920000 720.026 -39.8837 139.108 -39.8837 417.56 -230.509 155.657 -229.112 -1028.64 GPRESSAVG: 1920000 720.303 -34.8632 143.183 -36.5737 417.031 -230.351 162.193 -237.445 -1021.42 TIMING: 1920000 CPU: 15153.5, 0.0229489/step Wall: 15153.5, 0.0229489/step, 34.0345 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920000 6341.4225 12120.7012 4975.8757 251.1429 -113522.9535 1100.8566 2.1816 0.0000 35386.8828 -53343.8903 310.0379 -88730.7731 -53149.4879 307.8362 -12240.7062 -86.9329 455439.5122 36.3144 38.6368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1920000 WRITING COORDINATES TO DCD FILE AT STEP 1920000 WRITING COORDINATES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART VELOCITIES SMD 1920100 -16.7546 -4.26798 -13.3054 0 0 -179.818 PRESSURE: 1920100 -11462.1 328.383 209.2 328.383 -12085.3 -303.892 225.269 -287.298 -13473.8 GPRESSURE: 1920100 665.689 197.253 16.5418 -32.4944 269.678 -154.231 188.547 -311.707 -1182.06 PRESSAVG: 1920100 734.788 -79.7813 161.608 -79.7813 439.811 -218.678 178.585 -206.051 -1125.19 GPRESSAVG: 1920100 737.822 -78.3406 152.721 -88.5455 445.58 -223.236 181.026 -202.242 -1134 ENERGY: 1920100 6375.7357 12294.7420 4967.7163 256.7463 -113244.1001 973.6623 2.8443 0.0000 34997.0319 -53375.6211 306.6222 -88372.6530 -53186.7305 307.6923 -12340.3818 -82.2314 455957.7805 16.4702 16.4680 SMD 1920200 -17.4997 -4.49276 -13.5396 0 0 -98.8082 PRESSURE: 1920200 -12102.8 403.971 310.552 403.971 -11987.2 -454.697 321.347 -446.638 -13858.4 GPRESSURE: 1920200 353.575 300.433 -3.5275 383.03 294.606 -416.677 -51.6646 -344.605 -1717.42 PRESSAVG: 1920200 659.569 -1.37915 125.924 -1.37915 411.363 -139.589 138.653 -123.937 -1078.55 GPRESSAVG: 1920200 657.209 0.672432 131.976 -3.56661 414.723 -140.226 127.577 -124.539 -1070.6 ENERGY: 1920200 6384.0378 12176.0000 4986.5161 224.8639 -113106.1647 835.7737 2.2953 0.0000 35210.0379 -53286.6402 308.4885 -88496.6780 -53095.6547 307.3740 -12649.4450 -356.4117 456222.7969 -2.5385 0.4454 SMD 1920300 -17.2328 -3.99916 -13.5993 0 0 -78.4034 PRESSURE: 1920300 -11314 340.261 70.4316 340.261 -11794.3 -352.298 88.2806 -355.388 -12494.7 GPRESSURE: 1920300 970.496 187.109 78.9198 198.554 677.817 -132.089 -88.6923 -537.472 -648.282 PRESSAVG: 1920300 707.824 122.804 113.974 122.804 384.727 -49.9887 130.236 -50.7706 -1129.21 GPRESSAVG: 1920300 710.947 116.71 107.738 123.283 379.163 -49.8238 134.031 -41.1676 -1135.33 ENERGY: 1920300 6420.5809 12175.0093 5000.8714 248.1527 -113411.9033 1238.1376 2.1342 0.0000 35046.5509 -53280.4663 307.0561 -88327.0172 -53104.6161 308.0825 -11867.6541 333.3436 455804.0332 -12.2194 -15.0735 SMD 1920400 -17.1068 -3.70123 -13.6704 0 0 -54.0532 PRESSURE: 1920400 -11264.5 -55.9625 -102.591 -55.9625 -12084 -63.0044 -88.1784 -66.7507 -12776.2 GPRESSURE: 1920400 836.292 -74.1607 -12.6437 109.511 511.709 -123.451 93.955 -22.6402 -886.96 PRESSAVG: 1920400 646.317 56.868 79.9284 56.868 376.598 -43.6367 96.474 -45.2043 -994.123 GPRESSAVG: 1920400 638.517 55.7353 92.1051 63.1293 381.565 -39.0676 110.19 -47.8559 -993.16 ENERGY: 1920400 6348.5167 12200.1992 5062.1144 256.0498 -113398.2825 1405.6297 2.1410 0.0000 34902.4163 -53221.2154 305.7933 -88123.6317 -53042.3436 308.1000 -12041.5685 153.6803 455923.9321 9.5972 8.9741 SMD 1920500 -17.1209 -3.44986 -13.7767 0 0 -17.4812 PRESSURE: 1920500 -11658.1 173.69 60.6848 173.69 -11870.6 273.293 64.4664 275.499 -12957.9 GPRESSURE: 1920500 565.689 310.176 113.209 143.955 380.969 176.429 112.296 100.954 -1045.39 PRESSAVG: 1920500 639.846 27.7643 110.254 27.7643 427.909 -16.4366 119.745 -15.6104 -1117.24 GPRESSAVG: 1920500 641.273 36.699 107.453 25.6802 420.192 -15.4607 112.932 -12.8064 -1115.92 ENERGY: 1920500 6362.1970 12107.7045 5006.3178 244.4776 -113495.3167 1238.0942 1.6870 0.0000 35273.3159 -53261.5227 309.0429 -88534.8386 -53074.8942 308.1184 -12162.2173 -32.9120 455881.7917 -16.4956 -18.1532 SMD 1920600 -17.3793 -3.23068 -13.9156 0 -0 30.4384 PRESSURE: 1920600 -11711.2 -71.9669 116.806 -71.9669 -11926.3 -0.607827 131.218 5.39374 -13200.3 GPRESSURE: 1920600 540.822 -267.67 242.931 -74.1887 557.304 141.468 156.624 -48.2065 -1150.94 PRESSAVG: 1920600 639.814 13.1796 71.8175 13.1796 502.609 -45.8496 75.6375 -39.6253 -1055.36 GPRESSAVG: 1920600 650.513 -0.736321 75.9745 23.6366 502.332 -41.4205 70.8198 -38.0831 -1065.99 ENERGY: 1920600 6397.4275 12172.0768 5012.7180 263.0177 -113331.2963 1043.4299 2.0612 0.0000 35209.6449 -53230.9203 308.4850 -88440.5652 -53038.5215 307.8122 -12279.2817 -17.6048 455590.3621 29.0211 28.9529 SMD 1920700 -16.8584 -3.25996 -13.9854 0 -0 54.3449 PRESSURE: 1920700 -12046.4 224.435 -84.0678 224.435 -12699.9 517.687 -75.2102 520.735 -13627.3 GPRESSURE: 1920700 406.796 223.365 9.532 318.853 101.342 296.463 -81.114 228.396 -1267.14 PRESSAVG: 1920700 709.588 -3.35076 -35.2783 -3.35076 456.735 5.69742 -25.4075 7.08292 -1169.48 GPRESSAVG: 1920700 696.932 0.436266 -41.2223 -12.6982 464.531 -1.74436 -11.9491 -4.67254 -1160.44 ENERGY: 1920700 6472.5408 12167.8738 4964.9264 255.4051 -113507.5073 1195.0474 0.8891 0.0000 35199.5381 -53251.2867 308.3965 -88450.8248 -53067.3135 308.5935 -12791.1972 -253.0004 454714.9923 -1.0511 0.3402 SMD 1920800 -17.0048 -3.28947 -13.988 0 -0 54.9015 PRESSURE: 1920800 -11273 190.155 259.334 190.155 -11926.9 25.5992 266.954 27.8389 -13421.6 GPRESSURE: 1920800 965.106 159.165 238.541 238.754 986.149 -163.874 118.465 -103.832 -1008.84 PRESSAVG: 1920800 676.281 -18.2591 71.6206 -18.2591 547.155 -28.5271 78.8706 -26.3264 -1196.18 GPRESSAVG: 1920800 666.944 -12.7396 65.4141 -20.0054 545.126 -43.5211 69.0113 -14.335 -1189.96 ENERGY: 1920800 6479.9726 12112.3166 4995.0263 250.9042 -113701.4405 1348.2068 0.4591 0.0000 35249.5282 -53265.0266 308.8344 -88514.5548 -53076.8585 308.4951 -12207.1763 314.1367 454636.3639 9.0851 7.3697 SMD 1920900 -17.1034 -3.11494 -13.5845 0 0 -85.6259 PRESSURE: 1920900 -11088.3 74.1346 -143.838 74.1346 -11272.1 18.8941 -135.39 23.6433 -13360 GPRESSURE: 1920900 968.348 -1.88859 27.869 -86.519 885.44 -10.9489 -85.9536 -133.491 -890.159 PRESSAVG: 1920900 655.884 -69.9558 16.4933 -69.9558 650.021 -105.291 27.8944 -100.462 -1229.56 GPRESSAVG: 1920900 664.881 -71.8764 13.1094 -72.1765 632.294 -88.1763 25.6577 -108.193 -1227.46 ENERGY: 1920900 6441.2598 12250.0201 4975.7021 220.2276 -113452.8927 1101.4930 0.6317 0.0000 35214.0986 -53249.4599 308.5240 -88463.5585 -53060.4788 309.1185 -11906.8004 321.2096 453783.6806 25.4476 23.2377 SMD 1921000 -16.6593 -3.46231 -13.2522 0 0 -201.417 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1921000 -10952.3 399.357 114.983 399.357 -12007.3 -166.689 122.882 -156.786 -13182.4 GPRESSURE: 1921000 616.346 271.996 119.207 151.603 159.408 -87.7443 -66.788 -178.275 -1184.74 PRESSAVG: 1921000 714.827 6.15943 123.528 6.15943 461.555 -86.3145 129.617 -80.9466 -1239.88 GPRESSAVG: 1921000 708.811 12.3318 139.947 10.1096 473.623 -84.307 127.844 -76.7633 -1243.45 TIMING: 1921000 CPU: 15176.5, 0.0229609/step Wall: 15176.5, 0.0229609/step, 34.0458 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1921000 6549.1633 12282.8517 5007.2422 233.5418 -113271.8174 942.0672 0.7815 0.0000 35055.0156 -53201.1542 307.1302 -88256.1698 -53020.1727 308.1198 -12047.3362 -136.3290 454049.3538 -21.1667 -20.3398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1921000 WRITING COORDINATES TO DCD FILE AT STEP 1921000 WRITING COORDINATES TO RESTART FILE AT STEP 1921000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1921000 FINISHED WRITING RESTART VELOCITIES SMD 1921100 -16.8919 -3.62815 -13.2904 0 0 -188.498 PRESSURE: 1921100 -10910 42.2038 106.122 42.2038 -11490.5 -486.43 107.895 -471.264 -12589.7 GPRESSURE: 1921100 1214.86 93.9451 72.1485 67.601 544.657 -274.391 -42.19 -303.904 -581.502 PRESSAVG: 1921100 781.432 25.2929 70.0601 25.2929 536.489 -185.391 75.725 -175.674 -1186.73 GPRESSAVG: 1921100 787.825 14.1756 65.4822 22.1394 538.92 -185.375 75.6768 -181.2 -1186.34 ENERGY: 1921100 6484.9034 12217.1178 5011.4648 240.3667 -113174.6781 1009.8513 1.1095 0.0000 35123.1735 -53086.6911 307.7274 -88209.8646 -52904.7504 308.4730 -11663.3844 392.6720 453391.5769 43.7296 46.8013 SMD 1921200 -16.9104 -3.44185 -13.7592 0 0 -25.9761 PRESSURE: 1921200 -11267 242.569 184.86 242.569 -12057.7 -118.156 186.844 -107.592 -13095.2 GPRESSURE: 1921200 928.545 -42.2204 320.249 27.2399 327.953 -60.4699 218.67 14.0734 -1109.2 PRESSAVG: 1921200 615.349 0.193418 184.863 0.193418 486.098 -170.823 185.085 -157.442 -1249.17 GPRESSAVG: 1921200 623.037 3.15382 183.943 11.9008 481.557 -175.125 175.919 -152.205 -1257.57 ENERGY: 1921200 6555.8712 12256.7448 5014.9841 246.2952 -113407.9268 1105.2883 0.6920 0.0000 35135.0212 -53093.0302 307.8312 -88228.0513 -52915.0333 308.8539 -12139.9629 49.0985 454612.7042 -49.2400 -50.9920 SMD 1921300 -17.1044 -3.17439 -14.3486 0 -0 178.417 PRESSURE: 1921300 -11772 237.01 294.412 237.01 -12105.4 22.698 294.78 33.411 -13051.9 GPRESSURE: 1921300 732.421 39.3504 333.571 88.3949 320.01 79.8456 143.534 -97.1903 -1214.69 PRESSAVG: 1921300 689.311 -14.6065 154.2 -14.6065 461.52 -248.774 156.829 -236.906 -1079.5 GPRESSAVG: 1921300 692.34 -12.8665 151.718 -18.0602 463.706 -248.316 171.142 -241.719 -1082.79 ENERGY: 1921300 6394.7096 12174.3133 5006.6618 253.6314 -113295.3661 1144.1437 1.0733 0.0000 35141.4273 -53179.4056 307.8873 -88320.8329 -52997.1944 309.4504 -12309.7768 -54.0862 456059.3000 23.7772 24.4183 SMD 1921400 -17.0555 -3.01532 -14.256 0 -0 145.909 PRESSURE: 1921400 -11952 -16.5583 260.487 -16.5583 -12053.3 -186.555 260.102 -178.621 -13584 GPRESSURE: 1921400 490.12 -59.6788 196.51 128.869 295.373 -167.991 276.313 -256.757 -1313.81 PRESSAVG: 1921400 599.365 58.3047 192.766 58.3047 561.514 -130.505 192.504 -120.45 -1083.42 GPRESSAVG: 1921400 589.469 62.4082 195.547 45.1017 561.753 -127.181 186.056 -123.017 -1077.58 ENERGY: 1921400 6353.2957 12239.0124 4990.3326 251.8080 -113334.1902 1040.7741 0.7829 0.0000 35195.9436 -53262.2409 308.3650 -88458.1845 -53071.6026 308.3344 -12529.7578 -176.1060 455908.0427 25.8188 24.5469 SMD 1921500 -17.0307 -3.56966 -14.2527 0 -0 144.405 PRESSURE: 1921500 -11548.2 -9.10485 72.9148 -9.10485 -12249.4 -140.503 74.45 -126.09 -13632.4 GPRESSURE: 1921500 855.391 145.531 79.6301 208.187 212.357 -4.32874 7.58496 46.8834 -1483.58 PRESSAVG: 1921500 621.916 11.292 138.745 11.292 549.437 -164.658 140.123 -153.478 -1186.85 GPRESSAVG: 1921500 625.393 11.0382 132.024 23.132 543.282 -156.158 136.34 -151.49 -1181.59 ENERGY: 1921500 6394.0771 12173.2735 5004.3410 238.4114 -113246.6218 1004.9442 1.5813 0.0000 35172.9733 -53257.0201 308.1637 -88429.9934 -53071.9780 308.2623 -12476.6593 -138.6102 455913.1347 -5.1670 -4.3051 SMD 1921600 -17.1792 -3.86107 -13.6817 0 0 -54.3107 PRESSURE: 1921600 -11197.1 -81.9027 328.689 -81.9027 -11902.6 -78.5377 334.783 -71.6026 -12933.5 GPRESSURE: 1921600 849.674 -120.112 274.637 -294.841 610.455 9.59136 195.257 54.5142 -762.072 PRESSAVG: 1921600 690.839 29.6363 170.7 29.6363 503.227 -120.292 173.557 -112.39 -1178.17 GPRESSAVG: 1921600 692.962 25.0953 171.574 28.23 506.535 -122.987 171.152 -114.902 -1185.31 ENERGY: 1921600 6351.3952 12284.3547 4971.7295 248.7673 -113841.3716 1424.6916 1.1844 0.0000 35380.6480 -53178.6009 309.9832 -88559.2489 -52996.7998 309.1993 -12011.0383 232.6856 454319.6230 5.2998 4.7306 SMD 1921700 -17.4138 -4.0612 -13.6563 0 0 -63.4783 PRESSURE: 1921700 -11401.2 -60.2068 184.684 -60.2068 -11616.5 112.304 188.706 108.253 -13196.6 GPRESSURE: 1921700 416.765 -91.8831 -81.3993 65.4324 522.374 85.3621 182.922 205.268 -1101.2 PRESSAVG: 1921700 757.145 102.135 184.724 102.135 427.681 1.66008 189.604 2.57884 -1238.23 GPRESSAVG: 1921700 751.679 95.2723 186.416 91.6607 427.278 -7.17145 191.777 6.34701 -1232.42 ENERGY: 1921700 6371.5306 12213.0688 4994.0568 258.9136 -113461.0640 1171.0432 0.7342 0.0000 35338.7151 -53113.0014 309.6158 -88451.7165 -52923.7220 309.8384 -12071.4202 -54.0206 455449.7284 -17.8018 -17.8205 SMD 1921800 -17.8095 -4.31086 -13.4059 0 0 -150.816 PRESSURE: 1921800 -11382.6 -150.459 -168.971 -150.459 -11453.2 261.807 -167.055 267.463 -12933.6 GPRESSURE: 1921800 793.62 -172.825 9.63612 -87.2598 613.196 254.623 97.206 104.744 -1215.53 PRESSAVG: 1921800 700.209 95.277 99.6516 95.277 398.482 -55.2105 103.303 -53.5219 -1145.63 GPRESSAVG: 1921800 703.432 100.154 101.34 96.1053 394.87 -54.8161 113.874 -51.9353 -1141.05 ENERGY: 1921800 6480.9513 12241.7164 5011.6941 262.1863 -113580.7137 1235.1515 0.9458 0.0000 35176.7081 -53171.3601 308.1964 -88348.0682 -52987.4978 309.5995 -11923.1427 63.7628 454592.7911 -15.6463 -14.2491 SMD 1921900 -17.5895 -4.171 -13.2151 0 0 -217.436 PRESSURE: 1921900 -11185.6 14.0804 449.285 14.0804 -11533 333.684 447.733 340.162 -12945.7 GPRESSURE: 1921900 975.952 -241.767 130.883 -6.39945 730.048 124.715 200.577 381.3 -1179.3 PRESSAVG: 1921900 721.514 151.838 101.516 151.838 499.579 31.5183 101.159 35.8965 -1099.08 GPRESSAVG: 1921900 728.497 152.449 103.013 148.81 502.241 31.5359 101.886 32.9397 -1102.78 ENERGY: 1921900 6364.3906 12229.4878 4974.0231 265.3362 -113626.2722 1269.9265 0.9538 0.0000 35170.2248 -53351.9294 308.1396 -88522.1542 -53164.5270 308.8464 -11888.0740 175.5657 454515.2607 40.6722 42.6528 SMD 1922000 -17.599 -4.1048 -13.7868 0 0 -19.19 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1922000 -12045.2 461.124 79.5508 461.124 -12148.3 -137.784 80.4311 -137.723 -12876 GPRESSURE: 1922000 340.187 302.639 -281.572 243.225 396.079 6.36629 -4.28848 107.129 -991.493 PRESSAVG: 1922000 699.065 84.7444 104.181 84.7444 384.126 56.8365 103.202 60.6239 -1140.64 GPRESSAVG: 1922000 690.747 79.7486 101.22 87.4392 388.301 55.79 105.917 64.9878 -1145.2 TIMING: 1922000 CPU: 15199.4, 0.0229013/step Wall: 15199.4, 0.0229013/step, 33.9512 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1922000 6321.4327 12257.4746 5025.1188 235.1412 -113694.1960 1213.2619 0.3760 0.0000 35260.7988 -53380.5918 308.9332 -88641.3906 -53195.3825 309.0182 -12356.4742 -85.0756 454069.3906 -19.1502 -22.0524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1922000 WRITING COORDINATES TO DCD FILE AT STEP 1922000 WRITING COORDINATES TO RESTART FILE AT STEP 1922000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1922000 FINISHED WRITING RESTART VELOCITIES SMD 1922100 -17.4884 -4.19882 -14.3146 0 -0 163.817 PRESSURE: 1922100 -11709.4 -52.1433 198.424 -52.1433 -11546.7 12.433 196.821 15.9762 -13427.2 GPRESSURE: 1922100 690.565 -8.80025 66.0828 -66.7678 655.527 -9.02912 15.597 -91.9969 -1187.03 PRESSAVG: 1922100 644.389 94.4824 48.6333 94.4824 650.332 -31.3228 49.1774 -28.7312 -1209.61 GPRESSAVG: 1922100 644.483 96.3309 53.955 93.6571 654.318 -33.964 32.8154 -38.5769 -1211.45 ENERGY: 1922100 6395.3425 12267.1812 4965.4765 236.3551 -113384.2424 1046.0081 0.4846 0.0000 35240.4980 -53232.8964 308.7553 -88473.3944 -53049.2928 309.3804 -12227.7880 53.0200 454671.1425 28.3703 29.1161 SMD 1922200 -17.6287 -3.89379 -14.3044 0 -0 159.95 PRESSURE: 1922200 -11043.4 -5.24429 37.236 -5.24429 -11920.4 535.272 40.0545 537.131 -13769 GPRESSURE: 1922200 716.652 -75.1899 205.326 42.0106 469.592 327.925 89.5518 242.136 -1486.29 PRESSAVG: 1922200 727.453 75.7523 134.99 75.7523 533.704 14.9615 136.195 16.6453 -1241.16 GPRESSAVG: 1922200 724.088 78.5316 141.822 73.2729 527.979 27.6929 142.332 20.4991 -1235.77 ENERGY: 1922200 6383.3716 12355.9337 4947.7845 232.3222 -113227.7446 1052.2412 1.0726 0.0000 35030.8657 -53224.1530 306.9187 -88255.0187 -53037.2848 308.1479 -12244.2600 -100.0163 455731.9756 6.6642 5.4333 SMD 1922300 -17.6628 -3.81517 -14.0579 0 -0 73.973 PRESSURE: 1922300 -11072.6 -114.985 33.2186 -114.985 -12279.5 279.685 34.3705 290.908 -13577.2 GPRESSURE: 1922300 1115.78 131.815 -72.1163 -19.2751 635.25 49.1707 -35.4205 12.0414 -1140.84 PRESSAVG: 1922300 819.727 -23.1029 185.86 -23.1029 449.009 91.4663 188.914 100.009 -1268.47 GPRESSAVG: 1922300 821.145 -14.3546 175.864 -17.542 454.903 71.4431 179.375 106.664 -1264.97 ENERGY: 1922300 6351.6154 12193.2982 5016.3153 245.7967 -113760.7464 1421.0458 1.0495 0.0000 35262.5829 -53269.0427 308.9488 -88531.6256 -53076.1574 308.9479 -12309.7707 203.3946 454029.2657 0.0889 3.6927 SMD 1922400 -17.3242 -3.6376 -13.8686 0 -0 7.84283 PRESSURE: 1922400 -11607.6 -130.596 147.541 -130.596 -12233.4 -25.1863 144.878 -11.6741 -13414.8 GPRESSURE: 1922400 870.596 42.7411 222.274 -45.3112 253.265 -15.362 114.897 -5.51816 -1316.86 PRESSAVG: 1922400 836.552 -1.31854 37.1282 -1.31854 485.645 39.8314 34.7815 53.0349 -1277 GPRESSAVG: 1922400 837.677 -7.35841 32.9204 6.72891 480.487 48.5543 42.0379 61.0171 -1276.7 ENERGY: 1922400 6430.1216 12225.7834 5003.6399 236.3318 -113441.0858 1074.0325 1.0572 0.0000 35238.2062 -53231.9132 308.7352 -88470.1194 -53045.8272 308.6665 -12418.6052 -64.3321 453810.9573 15.0641 13.8218 SMD 1922500 -17.5295 -3.63658 -14.094 0 -0 85.7912 PRESSURE: 1922500 -11004.6 -200.128 28.9373 -200.128 -12470.8 52.19 31.2718 64.2654 -13165.5 GPRESSURE: 1922500 853.397 -73.8196 97.5472 -128.061 94.424 31.9492 157.095 -14.4317 -1388.82 PRESSAVG: 1922500 814.615 -1.0811 48.762 -1.0811 478.145 -4.03549 51.6091 6.25994 -1204.32 GPRESSAVG: 1922500 807.824 4.3594 60.9973 -9.82839 484.401 -3.60932 58.228 -1.37982 -1210.97 ENERGY: 1922500 6415.1391 12155.3894 5010.8143 264.1500 -113424.9570 1061.1427 0.5693 0.0000 35243.3826 -53274.3694 308.7806 -88517.7521 -53084.2852 309.2459 -12213.6382 -146.9991 454150.4796 29.4806 27.0862 SMD 1922600 -16.8147 -3.98047 -13.8928 0 -0 15.5513 PRESSURE: 1922600 -11225.6 135.455 183.68 135.455 -12162.8 305.016 194.605 314.17 -13449.3 GPRESSURE: 1922600 750.857 136.167 255.689 -1.96274 192.668 168.202 102.214 217.064 -1277.7 PRESSAVG: 1922600 789.838 -46.7322 106.376 -46.7322 440.859 -7.60925 115.06 3.44117 -1194.64 GPRESSAVG: 1922600 794.543 -45.3587 95.6693 -42.6211 442.489 -8.69306 116.169 2.39929 -1195.97 ENERGY: 1922600 6521.7904 12207.7106 5044.6287 248.6153 -113574.5848 984.0899 1.4032 0.0000 35165.7485 -53400.5983 308.1004 -88566.3468 -53217.5723 308.6551 -12279.2351 -111.3905 453376.3168 12.0199 13.6866 SMD 1922700 -17.0876 -4.36781 -13.4156 0 0 -150.561 PRESSURE: 1922700 -11633.3 124.253 62.3076 124.253 -12318.1 -159.727 78.9576 -154.247 -13370.3 GPRESSURE: 1922700 618.426 394.363 -23.0817 64.4004 360.703 -143.145 -29.5065 -34.7428 -1261.7 PRESSAVG: 1922700 730.93 47.3952 51.69 47.3952 518.868 131.762 65.4212 137.674 -1286.34 GPRESSAVG: 1922700 734.132 40.7172 54.6786 48.9373 514.246 129.21 59.1188 135.695 -1272.75 ENERGY: 1922700 6522.2506 12161.1775 4977.1629 239.2758 -113765.0606 1301.4840 1.0179 0.0000 35229.4508 -53333.2410 308.6585 -88562.6918 -53150.8197 308.6380 -12440.5432 -94.1892 453552.1070 -12.1793 -8.1251 SMD 1922800 -17.8549 -4.51799 -13.5266 0 0 -112.349 PRESSURE: 1922800 -11670.4 -68.0951 224.658 -68.0951 -11513.7 236.944 234.169 232.598 -13230.8 GPRESSURE: 1922800 625.028 -82.3272 163.251 213.993 853.687 99.5412 129.677 68.7627 -1188.68 PRESSAVG: 1922800 630.576 31.5939 100.071 31.5939 561.414 11.1191 111.207 14.4382 -1203.12 GPRESSAVG: 1922800 638.651 28.2327 102.852 27.2707 561.025 20.5074 121.759 14.4861 -1221.62 ENERGY: 1922800 6411.8663 12294.9494 5001.5129 239.1853 -113640.0745 1218.9582 0.6278 0.0000 35198.4529 -53274.5216 308.3870 -88472.9745 -53086.0709 309.4786 -12138.2927 96.6782 453865.9115 -3.7086 -7.3162 SMD 1922900 -17.628 -4.43359 -13.9561 0 -0 36.5168 PRESSURE: 1922900 -11795.5 -225.966 407.255 -225.966 -12033.1 310.477 412.461 300.143 -13515.8 GPRESSURE: 1922900 591.362 60.3877 369.432 -90.5032 341.658 312.577 169.811 175.134 -1114.09 PRESSAVG: 1922900 758.223 14.7785 79.408 14.7785 496.218 67.4202 89.8915 58.1066 -1209.65 GPRESSAVG: 1922900 753.059 22.8121 85.8094 17.1481 502.098 66.0585 82.5377 58.3836 -1200.79 ENERGY: 1922900 6415.4697 12169.0276 5025.3428 241.4949 -113653.4517 1233.9289 0.9973 0.0000 35250.9016 -53316.2889 308.8465 -88567.1905 -53131.3585 308.9805 -12448.1235 -60.3578 454144.1773 14.9318 18.1213 SMD 1923000 -17.0772 -4.60054 -14.5044 0 -0 226.634 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1923000 -11950 -600.884 152.925 -600.884 -12201.6 76.6607 157.234 77.3945 -13974 GPRESSURE: 1923000 304.908 -13.5313 201.047 -279.446 85.5487 120.924 109.57 71.1124 -1943.44 PRESSAVG: 1923000 721.071 -83.1277 -5.15315 -83.1277 551.582 70.3558 -1.2261 65.1052 -1255.3 GPRESSAVG: 1923000 724.315 -74.2742 -13.4629 -89.7119 553.886 70.3325 2.59886 54.9324 -1253.83 TIMING: 1923000 CPU: 15222.3, 0.0229299/step Wall: 15222.3, 0.0229299/step, 33.9872 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1923000 6480.5278 12254.7051 5000.0921 262.9793 -113410.1001 977.3006 0.8459 0.0000 35155.7684 -53277.8810 308.0130 -88433.6494 -53095.4010 309.5748 -12708.4954 -517.6621 454690.0354 5.7833 8.1226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1923000 WRITING COORDINATES TO DCD FILE AT STEP 1923000 WRITING COORDINATES TO RESTART FILE AT STEP 1923000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1923000 FINISHED WRITING RESTART VELOCITIES SMD 1923100 -17.298 -4.03206 -14.1916 0 -0 117.64 PRESSURE: 1923100 -11223.4 -378.86 236.322 -378.86 -11681.1 -20.3546 239.549 -20.7301 -13462.8 GPRESSURE: 1923100 455.706 -279.702 375.793 -233.842 488.599 0.18147 395.91 -95.6605 -1458.96 PRESSAVG: 1923100 761.484 -186.027 41.7069 -186.027 445.326 77.2047 45.0265 78.995 -1254.3 GPRESSAVG: 1923100 754.718 -201.469 45.8872 -169.092 446.425 75.3287 49.9043 88.1904 -1258.49 ENERGY: 1923100 6408.2538 12287.4580 5071.0622 245.1385 -113371.3722 1162.8376 0.7569 0.0000 34872.1458 -53323.7194 305.5281 -88195.8652 -53149.0562 308.1570 -12122.4260 -171.5507 454474.2780 -15.8299 -19.1173 SMD 1923200 -17.1893 -3.63156 -14.0036 0 -0 51.9654 PRESSURE: 1923200 -11953.6 -365.757 176.352 -365.757 -11602.2 109.275 187.253 118.129 -13454.1 GPRESSURE: 1923200 359.428 -328.579 14.3144 -309.172 825.85 41.3865 328.31 241.104 -1327.09 PRESSAVG: 1923200 748.818 -81.5574 82.7622 -81.5574 453.996 -62.1769 93.7157 -58.6599 -1188.21 GPRESSAVG: 1923200 739.191 -93.2243 79.0172 -83.7009 458.457 -67.1285 87.2624 -69.8473 -1187.21 ENERGY: 1923200 6319.9114 12250.4065 4937.3497 231.9245 -113428.7674 1186.6717 1.3613 0.0000 35176.0693 -53325.0731 308.1908 -88501.1424 -53134.3085 308.6507 -12336.6336 -47.2695 454902.7175 4.8688 3.4810 LDB: ============= START OF LOAD BALANCING ============== 15234.6 LDB: ============== END OF LOAD BALANCING =============== 15234.6 SMD 1923300 -17.066 -3.50689 -13.805 0 0 -17.3659 PRESSURE: 1923300 -11459.4 253.938 -322.49 253.938 -12242.1 -263.468 -312.881 -251.661 -13378.4 GPRESSURE: 1923300 861.339 131.638 -41.2204 -65.2989 274.379 -262.442 47.4642 -265.606 -1415.98 PRESSAVG: 1923300 665.638 -61.3415 108.55 -61.3415 562.206 -44.5104 119.942 -36.1434 -1221.74 GPRESSAVG: 1923300 675.47 -51.1066 107.746 -61.3604 559.414 -50.9947 127.119 -26.6093 -1215.95 ENERGY: 1923300 6411.6312 12253.2731 4980.1286 231.1005 -113861.7514 1407.3397 1.2441 0.0000 35174.6212 -53402.4131 308.1782 -88577.0343 -53211.5312 308.6389 -12359.9914 -93.4220 455582.8048 2.0362 6.3107 LDB: ============= START OF LOAD BALANCING ============== 15236.9 LDB: TIME 15236.9 LOAD: AVG 1.50756 MAX 1.54107 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22379 LDB: TIME 15236.9 LOAD: AVG 1.50756 MAX 1.54107 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22379 LDB: ============== END OF LOAD BALANCING =============== 15236.9 SMD 1923400 -16.6512 -3.31037 -14.1008 0 -0 85.052 PRESSURE: 1923400 -11114.5 265.471 -126.049 265.471 -11720.5 4.2791 -115.106 15.9624 -13234.7 GPRESSURE: 1923400 1032.18 90.1493 -146.046 85.3907 822.495 -240.512 95.8392 -159.321 -1007.55 PRESSAVG: 1923400 761.801 -61.6018 -22.4849 -61.6018 505.291 -93.361 -12.9172 -82.5708 -1309.91 GPRESSAVG: 1923400 756.891 -52.2466 -25.9007 -75.8592 502.207 -85.5584 -27.8877 -73.168 -1314.89 ENERGY: 1923400 6315.8934 12173.8715 5006.8705 261.0365 -113750.5594 1446.2439 1.5026 0.0000 35231.0345 -53314.1065 308.6724 -88545.1410 -53132.5014 308.3779 -12023.2404 282.3750 455754.3764 -14.2723 -18.5957 SMD 1923500 -16.6981 -3.67572 -14.2251 0 -0 127.868 PRESSURE: 1923500 -11888.5 -114.518 365.573 -114.518 -12260.3 -11.8272 375.958 -17.3301 -13720.8 GPRESSURE: 1923500 558.832 -149.703 195.796 -95.3914 463.694 -95.1104 412.733 -130.047 -1591.06 PRESSAVG: 1923500 747.674 23.295 173.559 23.295 495.902 0.468504 185.103 -0.54136 -1245.34 GPRESSAVG: 1923500 753.88 8.01865 176.733 31.1157 496.252 12.6819 182.267 -11.8573 -1248.1 ENERGY: 1923500 6456.1328 12268.4006 4967.4641 221.5500 -113779.0404 1200.4960 1.6886 0.0000 35319.7812 -53343.5270 309.4500 -88663.3082 -53154.8487 309.1418 -12623.1940 -189.5105 456714.8145 -0.5870 0.6773 SMD 1923600 -17.1676 -4.29118 -14.1978 0 -0 118.034 PRESSURE: 1923600 -11643.8 -0.693424 391.917 -0.693424 -11716 187.712 404.723 187.305 -12981.1 GPRESSURE: 1923600 454.466 -184.954 126.764 -43.95 761.312 5.28018 364.934 -12.6583 -1294.46 PRESSAVG: 1923600 735.397 -75.458 153.52 -75.458 551.276 -76.6257 163.19 -78.6149 -1247.26 GPRESSAVG: 1923600 733.32 -72.05 155.137 -64.6344 546.384 -79.2537 169.875 -70.6589 -1244.99 ENERGY: 1923600 6433.2874 12212.5517 5038.8591 228.5815 -113770.8572 1463.8431 2.4585 0.0000 35062.2066 -53329.0694 307.1932 -88391.2759 -53147.8680 308.6938 -12113.6365 -26.2279 456818.0192 13.1376 11.5709 SMD 1923700 -17.8492 -4.85944 -13.9795 0 -0 41.847 PRESSURE: 1923700 -11330.8 85.7751 151.265 85.7751 -11756.4 -227.596 168.397 -229.961 -13576.6 GPRESSURE: 1923700 868.54 -196.08 97.7269 -48.7822 554.834 -158.234 97.2481 -253.589 -1475.86 PRESSAVG: 1923700 667.046 -37.1493 146.233 -37.1493 552.967 18.4378 161.389 13.5233 -1277.55 GPRESSAVG: 1923700 666.264 -30.5573 140.891 -55.108 542.992 9.85887 163.833 5.37721 -1271.59 ENERGY: 1923700 6414.2891 12195.6210 5025.3754 238.1410 -113704.5289 1310.9719 2.4487 0.0000 35320.6230 -53197.0587 309.4573 -88517.6818 -53006.1905 308.6301 -12221.2769 -17.4965 456647.4740 -19.1794 -20.7789 SMD 1923800 -17.8975 -5.01594 -14.0458 0 -0 64.5366 PRESSURE: 1923800 -11744.7 -201.429 278.546 -201.429 -11536.5 3.54105 286.556 -8.75638 -13262.4 GPRESSURE: 1923800 649.86 -151.624 225.361 -106.191 964.045 -101.683 357.344 -55.9734 -916.28 PRESSAVG: 1923800 713.823 -29.9885 94.4175 -29.9885 608.437 -17.015 106.606 -22.0499 -1293.7 GPRESSAVG: 1923800 720.469 -37.4112 98.1906 -29.482 616.812 -14.0892 108.371 -18.1385 -1293.72 ENERGY: 1923800 6455.8774 12247.9956 5011.8613 248.6646 -114020.8470 1492.0807 1.4368 0.0000 35335.4420 -53227.4886 309.5872 -88562.9307 -53044.3597 309.4331 -12181.1984 232.5415 455301.8377 9.5214 14.5205 SMD 1923900 -17.1834 -4.58172 -14.1525 0 -0 101.254 PRESSURE: 1923900 -11356.2 -432.396 18.8833 -432.396 -11090.5 -45.6009 28.0104 -54.7475 -13155.6 GPRESSURE: 1923900 763.408 -88.6388 48.0493 -66.0839 847.251 51.8032 118.046 162.572 -1361.25 PRESSAVG: 1923900 670.106 -77.7171 120.93 -77.7171 599.193 -83.3119 130.735 -94.9667 -1200.85 GPRESSAVG: 1923900 665.837 -68.0001 116.425 -69.209 594.981 -91.3402 134.453 -89.8747 -1204.45 ENERGY: 1923900 6372.5750 12302.1141 5031.6169 225.0029 -113852.2633 1453.7260 2.2957 0.0000 35348.2157 -53116.7170 309.6991 -88464.9327 -52933.6306 309.8305 -11867.4250 83.1353 455602.7343 22.8162 18.7898 SMD 1924000 -17.1037 -4.47367 -13.2693 0 0 -205.906 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1924000 -11823.9 -162.957 -84.5535 -162.957 -11095.7 -45.6171 -73.5286 -52.491 -13005.8 GPRESSURE: 1924000 795.069 -10.1816 -97.1702 -5.13327 747.041 62.4499 69.4347 83.3875 -1061.44 PRESSAVG: 1924000 633.758 59.6015 160.112 59.6015 589.498 -41.8214 170.517 -51.8498 -1229.68 GPRESSAVG: 1924000 640.467 62.6195 170.334 55.538 580.133 -38.4597 166.077 -51.9564 -1234.54 TIMING: 1924000 CPU: 15245.3, 0.0229789/step Wall: 15245.3, 0.0229789/step, 34.0535 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1924000 6460.2927 12236.5520 5028.8372 232.0169 -113664.6464 1317.1259 2.4913 0.0000 35271.5558 -53115.7747 309.0274 -88387.3305 -52933.1816 309.4851 -11975.1279 160.2251 454313.0254 -2.1411 -4.6457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1924000 WRITING COORDINATES TO DCD FILE AT STEP 1924000 WRITING COORDINATES TO RESTART FILE AT STEP 1924000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1924000 FINISHED WRITING RESTART VELOCITIES SMD 1924100 -17.0278 -4.46937 -12.983 0 0 -305.701 PRESSURE: 1924100 -11551.6 167.578 160.697 167.578 -10896.1 -585.753 178.371 -598.175 -13247.6 GPRESSURE: 1924100 910.023 289.467 -150.925 118.912 1036.08 -231.27 17.0936 -315.874 -1209.16 PRESSAVG: 1924100 663.12 -20.8865 87.5573 -20.8865 546.798 -176.126 103.485 -186.086 -1194.43 GPRESSAVG: 1924100 664.883 -34.11 79.8641 -18.9947 564.185 -177.458 98.2334 -179.137 -1195.45 ENERGY: 1924100 6442.2501 12249.7005 5023.5384 247.8021 -113735.2305 1414.7737 2.2369 0.0000 35250.2195 -53104.7093 308.8405 -88354.9288 -52913.8445 309.4578 -11898.4090 245.6470 455021.8135 5.1614 11.2047 SMD 1924200 -16.7844 -4.6546 -12.8419 0 0 -355.077 PRESSURE: 1924200 -12050.1 -22.9278 367.491 -22.9278 -11374.2 -174.493 383.411 -176.43 -13085.8 GPRESSURE: 1924200 417.252 -43.5242 295.152 -54.1399 477.497 47.0886 149.189 -80.1875 -879.721 PRESSAVG: 1924200 703.263 51.0919 129.058 51.0919 540.471 -75.5219 144.014 -85.6949 -1259.88 GPRESSAVG: 1924200 695.329 60.45 127.736 45.4596 538.171 -76.4342 141.863 -95.4586 -1254.42 ENERGY: 1924200 6451.8429 12213.3950 5031.1880 243.4339 -113501.1750 1189.4371 1.6612 0.0000 35246.5862 -53123.6306 308.8087 -88370.2168 -52933.7702 308.5383 -12170.0473 5.0094 456322.2913 -5.3832 -6.9720 SMD 1924300 -16.8736 -4.73585 -13.0678 0 0 -276.939 PRESSURE: 1924300 -11882.9 -145.58 -41.5603 -145.58 -11915.7 76.993 -37.1477 69.6666 -14134.4 GPRESSURE: 1924300 581.945 -28.5328 -1.70218 51.5585 655.017 20.1709 49.3182 -4.99999 -1658.65 PRESSAVG: 1924300 585.968 -38.0658 73.0592 -38.0658 483.374 -73.243 83.9408 -75.8579 -1104.79 GPRESSAVG: 1924300 587.919 -32.9474 76.8742 -38.3608 478.082 -73.2753 84.1986 -78.0998 -1102.38 ENERGY: 1924300 6596.9701 12249.4849 4964.9399 241.8761 -113667.1236 1280.7654 0.6483 0.0000 35176.0521 -53156.3869 308.1907 -88332.4389 -52972.7883 309.0202 -12644.3451 -140.5641 457141.4316 -11.8163 -12.1273 SMD 1924400 -17.4278 -4.99122 -13.5157 0 0 -121.702 PRESSURE: 1924400 -11062.6 -38.8782 265.518 -38.8782 -11867.6 -183.937 269.204 -176.898 -13058.8 GPRESSURE: 1924400 973.611 -43.3193 16.6975 -16.0546 659.697 182.036 247.575 -188.844 -1029.52 PRESSAVG: 1924400 648.639 -0.535874 210.106 -0.535874 473.872 -23.2788 212.971 -24.7437 -1127.94 GPRESSAVG: 1924400 649.411 -5.15398 217.441 4.04343 480.402 -10.6184 216.353 -20.2528 -1137.66 ENERGY: 1924400 6422.4791 12295.3682 4997.3514 262.4464 -113534.9545 1332.0598 0.4655 0.0000 35158.0798 -53066.7042 308.0332 -88224.7841 -52883.6442 308.3483 -11996.3548 201.2635 457243.5466 -1.8098 -2.6162 SMD 1924500 -17.9276 -4.76787 -13.3997 0 0 -162.34 PRESSURE: 1924500 -11102.3 205.17 -75.6457 205.17 -11895.4 89.9437 -70.0691 92.6013 -13415.3 GPRESSURE: 1924500 701.254 257.364 -250.564 20.392 447.178 -67.0461 -139.8 -5.06923 -1262.8 PRESSAVG: 1924500 684.095 -10.0109 149.062 -10.0109 552.645 -27.0161 153.68 -21.8559 -1244.12 GPRESSAVG: 1924500 680.734 -22.3077 137.271 -3.6316 550.829 -38.0761 154.991 -25.4961 -1232.62 ENERGY: 1924500 6403.1499 12370.6416 4952.5085 245.0764 -113744.6851 1377.8897 1.2028 0.0000 35321.9677 -53072.2485 309.4691 -88394.2161 -52882.8650 309.2968 -12137.6621 -38.1244 456652.1430 -2.4586 -0.3514 SMD 1924600 -17.6874 -4.64284 -13.4178 0 0 -156.39 PRESSURE: 1924600 -11395.2 73.9444 246.299 73.9444 -11415.1 52.3268 252.873 52.1127 -13435.8 GPRESSURE: 1924600 777.145 18.6233 31.2797 178.35 811.374 -45.8765 247.37 -101.162 -1217.26 PRESSAVG: 1924600 701.216 -32.9278 124.203 -32.9278 603.911 65.2093 129.108 66.8445 -1211.15 GPRESSAVG: 1924600 712.531 -16.5617 134.516 -41.1448 598.664 51.1687 128.574 78.8541 -1211.24 ENERGY: 1924600 6474.1377 12331.5583 4934.8029 250.3561 -113762.3942 1414.2736 0.7199 0.0000 35262.0860 -53094.4597 308.9445 -88356.5457 -52906.2578 309.9580 -12082.0336 123.7520 456627.9163 31.3243 33.3199 SMD 1924700 -17.6654 -4.57733 -13.1541 0 0 -248.359 PRESSURE: 1924700 -11389.7 -216.294 239.381 -216.294 -11455 -472.179 236.187 -472.216 -13193.7 GPRESSURE: 1924700 604.336 -64.8596 -57.5564 -62.6147 741.473 -142.545 56.2367 -214.256 -1053.51 PRESSAVG: 1924700 639.765 -113.086 148.609 -113.086 584.006 -32.3006 149.394 -32.8852 -1191.07 GPRESSAVG: 1924700 631.033 -128.949 140.707 -98.1613 580.556 -15.6245 145.791 -45.4165 -1188.09 ENERGY: 1924700 6380.1283 12299.5554 4992.2074 255.0864 -113388.1377 1348.9197 1.8705 0.0000 35079.9610 -53030.4089 307.3488 -88110.3699 -52846.2913 309.3706 -12012.8054 97.4320 457001.7882 10.8994 7.8317 SMD 1924800 -17.6393 -4.14661 -13.5593 0 0 -107.922 PRESSURE: 1924800 -11476.6 127.318 154.604 127.318 -11661.6 -81.7716 150.978 -65.8442 -13489.8 GPRESSURE: 1924800 704.917 18.0052 63.9418 84.3407 753.633 25.4999 141.111 91.877 -1268.29 PRESSAVG: 1924800 672.805 51.3377 212.336 51.3377 564.826 20.3036 210.591 28.6373 -1248.21 GPRESSAVG: 1924800 677.977 58.6908 208.181 47.0321 572.62 21.856 226.248 33.1582 -1262.99 ENERGY: 1924800 6485.8873 12246.6159 5023.2290 252.3333 -113768.8966 1504.4434 2.3606 0.0000 35276.8497 -52977.1774 309.0738 -88254.0271 -52797.4621 309.7590 -12209.3304 63.4208 456269.8108 -3.5277 -4.1321 SMD 1924900 -17.648 -4.4701 -13.7776 0 0 -32.4326 PRESSURE: 1924900 -11679.3 179.791 -205.123 179.791 -12016.3 116.263 -209.913 124.994 -13506.6 GPRESSURE: 1924900 697.212 109.771 24.2544 84.5232 429.574 42.0106 -230.368 148.964 -1190.56 PRESSAVG: 1924900 695.12 73.5372 -30.7735 73.5372 613.712 -32.4521 -34.1531 -16.9955 -1244.22 GPRESSAVG: 1924900 692.958 79.1959 -18.8196 60.128 619.739 -34.8186 -42.6646 -24.9336 -1241.64 ENERGY: 1924900 6389.3238 12245.5570 5052.4242 243.9329 -113781.3787 1452.2672 1.1631 0.0000 35417.9801 -52978.7303 310.3103 -88396.7105 -52791.4383 310.3095 -12400.7435 -21.2580 454976.2359 21.5357 23.6851 SMD 1925000 -17.6692 -4.68652 -14.0785 0 -0 71.7472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1925000 -11985.9 -166.306 243.64 -166.306 -11765.1 19.8486 238.595 30.7029 -14326.8 GPRESSURE: 1925000 358.006 -73.2872 116.857 -220.656 432 133.723 366.907 41.6732 -1952.46 PRESSAVG: 1925000 726.755 -56.7467 77.9241 -56.7467 541.906 53.7897 72.3821 64.2603 -1250.12 GPRESSAVG: 1925000 724.131 -55.1331 72.1142 -50.5558 538.62 50.7207 70.5521 69.2097 -1250.28 TIMING: 1925000 CPU: 15268.3, 0.0229825/step Wall: 15268.3, 0.0229825/step, 34.0524 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1925000 6396.1916 12181.3141 4989.1814 249.3075 -113256.7354 1086.0816 1.0704 0.0000 35220.0814 -53133.5075 308.5764 -88353.5889 -52945.3560 309.5637 -12692.5871 -387.4851 456340.8744 6.1807 4.1581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1925000 WRITING COORDINATES TO DCD FILE AT STEP 1925000 WRITING COORDINATES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART VELOCITIES SMD 1925100 -17.7873 -4.74295 -13.6726 0 0 -69.6259 PRESSURE: 1925100 -11370.5 -261.639 -89.103 -261.639 -11471.3 126.206 -88.6546 127.8 -13231.2 GPRESSURE: 1925100 1185.66 46.6447 73.0103 -228.588 660.164 -32.745 89.5196 -124.229 -1341.79 PRESSAVG: 1925100 703.77 -7.37613 166.864 -7.37613 509.579 13.8046 164.427 16.8281 -1227.79 GPRESSAVG: 1925100 700.399 -14.0525 167.885 -6.57083 504.6 14.4193 167.622 27.7154 -1228.26 ENERGY: 1925100 6463.3812 12214.2411 4982.6686 242.9573 -113583.8144 1518.8530 2.7233 0.0000 35109.0421 -53049.9479 307.6036 -88158.9900 -52864.8952 309.2449 -12024.3434 168.0115 455068.1105 -4.8146 -7.7528 SMD 1925200 -17.696 -4.86778 -13.3149 0 0 -194.234 PRESSURE: 1925200 -11818.3 -9.90234 39.6854 -9.90234 -11969.1 -38.7193 47.0721 -36.9002 -13274.5 GPRESSURE: 1925200 551.164 68.388 95.8761 105.062 78.1076 -278.87 37.2819 -191.694 -1481.19 PRESSAVG: 1925200 649.446 84.9484 88.5472 84.9484 570.178 27.1639 92.5843 30.1598 -1184.77 GPRESSAVG: 1925200 649.892 97.1333 90.5632 77.1387 571.683 23.3256 79.7247 12.4181 -1187.9 ENERGY: 1925200 6523.9309 12270.6552 5059.2519 247.4743 -113527.5756 1092.6400 0.8439 0.0000 35213.1326 -53119.6467 308.5156 -88332.7793 -52937.4850 309.5232 -12353.9599 -283.9727 456261.9969 11.6167 11.2266 SMD 1925300 -17.5252 -4.91796 -13.6881 0 0 -64.9218 PRESSURE: 1925300 -12049.6 292.148 99.2173 292.148 -11712.2 102.951 105.498 101.258 -12998.8 GPRESSURE: 1925300 232.916 -29.8064 -0.854756 169.684 472.969 173.469 -93.4381 183.341 -1137.09 PRESSAVG: 1925300 470.867 90.325 108.447 90.325 556.62 -102.466 113.539 -103.89 -1097.59 GPRESSAVG: 1925300 476.15 74.7188 108.751 87.5762 555.97 -99.2795 111.437 -102.353 -1094.13 ENERGY: 1925300 6460.0110 12157.4001 5053.4302 231.0261 -113629.5531 1287.7773 1.0567 0.0000 35285.2290 -53153.6227 309.1472 -88438.8517 -52973.6428 309.0735 -12253.5548 -143.7360 455901.3414 -23.3691 -20.6711 SMD 1925400 -17.4057 -4.86045 -13.4622 0 0 -143.746 PRESSURE: 1925400 -11590.1 273.287 -70.3875 273.287 -11274.6 -14.1515 -64.9782 -12.3773 -12916.8 GPRESSURE: 1925400 585.704 213.458 15.4341 46.1431 777.89 2.56481 130.559 39.9217 -1003.26 PRESSAVG: 1925400 529.928 126.253 108.662 126.253 614.529 -72.7767 117.213 -75.3579 -1135.22 GPRESSAVG: 1925400 521.987 136.04 107.235 122.958 623.595 -80.5053 125.633 -63.6827 -1133.44 ENERGY: 1925400 6428.8655 12202.3450 5038.3516 243.6260 -113823.1514 1535.0297 1.7208 0.0000 35201.6793 -53171.5334 308.4152 -88373.2127 -52991.3881 309.2757 -11927.1581 120.1108 456391.2784 3.0792 4.0465 SMD 1925500 -17.2737 -4.68668 -13.3598 0 0 -179.67 PRESSURE: 1925500 -12211.3 273.082 309.365 273.082 -11604.6 -115.598 323.847 -109.732 -13413.8 GPRESSURE: 1925500 216.543 118.08 82.5293 106.812 689.316 -58.9399 262.166 -177.578 -1211.68 PRESSAVG: 1925500 530.822 107.09 28.8682 107.09 654.447 -62.8983 38.7345 -57.4713 -1213.76 GPRESSAVG: 1925500 533.43 107.116 18.809 117.631 643.317 -52.9559 38.5429 -66.8463 -1207.92 ENERGY: 1925500 6367.0827 12112.4594 5044.7081 268.7431 -113554.9226 1260.1524 2.0973 0.0000 35277.9170 -53221.7625 309.0832 -88499.6795 -53033.6188 308.6240 -12409.9213 -101.9393 455930.1977 -9.4980 -10.3906 SMD 1925600 -17.0886 -4.75391 -13.0564 0 0 -285.414 PRESSURE: 1925600 -11972.4 248.682 244.864 248.682 -11678.8 -265.381 257.614 -259.364 -13268.8 GPRESSURE: 1925600 499.836 19.2092 81.9364 -42.2448 718.658 -148.612 259.078 -193.437 -964.971 PRESSAVG: 1925600 558.418 184.629 74.7344 184.629 545.355 -211.845 87.8219 -205.041 -1139.27 GPRESSAVG: 1925600 571.42 181.895 92.6309 178.038 547.948 -207.183 82.5788 -201.007 -1144.32 ENERGY: 1925600 6428.5674 12314.2138 5002.5193 249.6268 -113925.1488 1313.8336 2.2980 0.0000 35347.8755 -53266.2145 309.6961 -88614.0900 -53080.9789 308.9494 -12306.6600 84.5073 455213.0325 -11.8320 -8.3175 SMD 1925700 -16.8271 -5.05451 -12.8344 0 0 -362.876 PRESSURE: 1925700 -11340.9 385.008 -178.849 385.008 -11123.6 -532.168 -170.219 -527.474 -13439.2 GPRESSURE: 1925700 1025.12 333.734 8.36761 297.427 927.405 -303.984 -27.1657 -80.1029 -1203.78 PRESSAVG: 1925700 550.347 194.381 167.411 194.381 642.197 -157.663 181.433 -150.755 -1144.08 GPRESSAVG: 1925700 543.082 192.304 161.118 198.947 643.968 -160.983 194.445 -152.44 -1141.82 ENERGY: 1925700 6417.9562 12335.3494 4987.0637 241.4510 -113952.1361 1426.7333 2.2304 0.0000 35294.9431 -53246.4091 309.2323 -88541.3521 -53064.2679 309.3956 -11967.8843 249.5796 454198.9328 16.1562 15.0758 SMD 1925800 -16.6055 -5.10375 -13.0068 0 0 -303.355 PRESSURE: 1925800 -11529 21.0251 594.854 21.0251 -11710.2 -80.0545 598.693 -72.3585 -13463 GPRESSURE: 1925800 859.336 24.3342 632.794 109.786 604.797 86.2081 379.954 64.5818 -1367.16 PRESSAVG: 1925800 670.077 106.685 187.841 106.685 556.532 -52.4007 195.26 -49.9024 -1185.78 GPRESSAVG: 1925800 663.165 101.974 187.154 104.426 560.101 -63.3794 190.754 -45.5396 -1188.7 ENERGY: 1925800 6369.7245 12291.5988 4985.0991 239.9341 -113468.4813 1081.0939 2.8967 0.0000 35337.7398 -53160.3944 309.6073 -88498.1342 -52965.5594 309.3706 -12234.0542 32.3239 455622.7395 13.6109 11.5203 SMD 1925900 -16.8314 -4.91023 -13.1309 0 0 -260.595 PRESSURE: 1925900 -11609.9 80.5901 694.254 80.5901 -11846.1 -345.696 698.365 -337.29 -13860.3 GPRESSURE: 1925900 680.819 129.462 381.689 -44.0306 452.384 -339.656 438.726 -235.857 -1867.06 PRESSAVG: 1925900 598.417 101.558 200.306 101.558 592.533 -158.681 204.44 -151.298 -1198.06 GPRESSAVG: 1925900 603.28 111.246 201.443 103.13 582.859 -142.777 200.875 -161.204 -1196.25 ENERGY: 1925900 6496.5098 12234.2081 5012.4036 237.5118 -113562.0668 1080.0591 1.9465 0.0000 35351.9820 -53147.4460 309.7321 -88499.4280 -52957.3689 309.3791 -12438.7541 -244.6208 456250.8162 -2.3694 -3.3690 SMD 1926000 -17.0598 -4.48307 -13.5611 0 0 -111.474 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1926000 -11551.3 42.781 378.41 42.781 -10976.7 -327.441 380.155 -311.832 -13134.2 GPRESSURE: 1926000 682.672 -58.7577 399.819 125.061 903.115 -213.507 311.92 -199.529 -1228.25 PRESSAVG: 1926000 622.77 72.8913 240.198 72.8913 552.266 -86.2487 243.303 -72.9619 -1213.34 GPRESSAVG: 1926000 623.663 64.9984 238.842 79.6909 560.375 -104.961 246.147 -63.0244 -1225.16 TIMING: 1926000 CPU: 15291.2, 0.0229272/step Wall: 15291.2, 0.0229272/step, 33.9641 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1926000 6380.4833 12356.6778 5039.7572 254.9916 -113581.6983 1186.2494 2.2927 0.0000 35290.6445 -53070.6019 309.1947 -88361.2463 -52879.4468 309.5782 -11887.3892 119.1804 455395.8360 -12.7670 -13.7062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1926000 WRITING COORDINATES TO DCD FILE AT STEP 1926000 WRITING COORDINATES TO RESTART FILE AT STEP 1926000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1926000 FINISHED WRITING RESTART VELOCITIES SMD 1926100 -17.4248 -4.5221 -13.6297 0 0 -87.9883 PRESSURE: 1926100 -12071.6 106.118 178.216 106.118 -12387.9 -380.351 187.745 -376.62 -13060.8 GPRESSURE: 1926100 280.028 -104.811 -14.1973 36.5672 -25.672 -272.982 199.46 -189.509 -1265.83 PRESSAVG: 1926100 724.553 65.6288 153.49 65.6288 528.396 -56.3545 159.472 -46.6807 -1300.44 GPRESSAVG: 1926100 729.351 63.2841 150.966 52.9429 528.547 -38.529 163.363 -47.8827 -1293.69 ENERGY: 1926100 6426.4387 12247.8515 5028.5846 246.2354 -113813.6137 1323.8412 1.7577 0.0000 35376.8451 -53162.0594 309.9499 -88538.9045 -52967.1508 310.0028 -12506.7962 -337.1584 455216.8353 -15.8299 -11.9311 SMD 1926200 -17.6821 -4.35719 -13.8758 0 0 -2.86289 PRESSURE: 1926200 -11593.3 188.521 262.443 188.521 -11600.8 -264.567 260.899 -261.481 -13053.3 GPRESSURE: 1926200 614.517 171.195 73.8135 220.584 654.692 -176.548 197.322 -66.405 -974.906 PRESSAVG: 1926200 604.595 -15.9889 95.7511 -15.9889 561.259 -12.0949 101.318 -7.23098 -1158.5 GPRESSAVG: 1926200 602.343 -14.0216 100.933 -9.63735 564.259 -22.2555 96.268 -15.1883 -1155.88 ENERGY: 1926200 6314.6014 12347.9320 5009.5028 257.5374 -113725.6513 1272.4349 1.8585 0.0000 35315.1206 -53206.6637 309.4091 -88521.7843 -53022.3803 309.4375 -12082.4268 98.1011 455343.2268 2.4517 3.5738 SMD 1926300 -16.9916 -4.04507 -13.585 0 0 -104.227 PRESSURE: 1926300 -11581.5 496.456 316.332 496.456 -11456.4 -230.321 318.732 -218.018 -12962 GPRESSURE: 1926300 764.579 317.908 167.478 329.365 897.15 -143.029 338.427 -258.398 -1043.52 PRESSAVG: 1926300 620.522 43.7643 187.817 43.7643 519.509 26.7754 188.657 34.1232 -1125.66 GPRESSAVG: 1926300 615.998 52.5103 187.122 44.1931 519.922 27.9036 185.684 37.6277 -1127.27 ENERGY: 1926300 6372.9816 12215.9726 4925.4605 236.3317 -113795.5686 1472.6568 1.0108 0.0000 35296.0061 -53275.1486 309.2417 -88571.1547 -53085.9425 309.6316 -11999.9474 206.0681 455929.3578 4.7903 2.8834 SMD 1926400 -16.9021 -3.60488 -14.0719 0 -0 64.5679 PRESSURE: 1926400 -12091.6 152.608 249.131 152.608 -11716.1 231.91 251.059 253.878 -13691.6 GPRESSURE: 1926400 303.759 -48.307 49.9033 77.2434 363.624 230.546 141.312 189.655 -1644.56 PRESSAVG: 1926400 562.225 185.702 150.834 185.702 596.292 38.4091 154.353 55.5446 -1153.42 GPRESSAVG: 1926400 561.423 186.423 151.368 181.026 594.688 39.4128 155.874 56.9164 -1155.4 ENERGY: 1926400 6356.9573 12348.9959 4979.9989 261.2890 -113558.8911 1163.7639 2.2725 0.0000 35159.4856 -53286.1278 308.0455 -88445.6134 -53101.5256 308.3886 -12499.7505 -325.7263 456802.6848 1.6992 0.2384 SMD 1926500 -16.7051 -3.66005 -13.9869 0 -0 34.6914 PRESSURE: 1926500 -11513.1 193.39 392.78 193.39 -11206.1 -228.213 395.369 -204.47 -13437.4 GPRESSURE: 1926500 1007.45 125.904 405.654 189.245 1050.57 -115.924 309.744 -261.463 -1201.17 PRESSAVG: 1926500 639.473 47.2834 54.8723 47.2834 581.096 -14.6142 56.1712 9.76916 -1169.9 GPRESSAVG: 1926500 642.989 35.2236 62.8899 54.7438 580.793 -14.7032 45.9427 9.03678 -1163.86 ENERGY: 1926500 6401.7964 12394.6606 5024.3255 243.6284 -113702.2845 1220.5553 2.7429 0.0000 35147.6616 -53266.9137 307.9420 -88414.5753 -53080.5683 309.0766 -12052.2053 285.6133 456015.5224 16.8894 19.9727 SMD 1926600 -17.0564 -3.5632 -14.1897 0 -0 104.804 PRESSURE: 1926600 -11102.5 132.232 -342.799 132.232 -11717.1 117.667 -340.913 136.869 -12999.2 GPRESSURE: 1926600 869.194 129.769 -186.707 45.2489 923.87 273.759 -349.541 168.492 -756.607 PRESSAVG: 1926600 620.235 128.283 9.19139 128.283 572.236 64.8475 10.245 85.9025 -1131.99 GPRESSAVG: 1926600 610.638 130.232 0.546441 128.601 574.918 66.1996 22.1673 90.1466 -1134.85 ENERGY: 1926600 6397.7783 12217.7122 4989.4583 249.1606 -113627.2554 1336.2095 1.6357 0.0000 35184.9648 -53250.3361 308.2688 -88435.3008 -53062.1511 309.1501 -11939.5934 345.4857 455527.9601 20.1589 16.9035 SMD 1926700 -17.2526 -3.68403 -14.0741 0 -0 64.3167 PRESSURE: 1926700 -12029.5 412.169 110.056 412.169 -11987.2 124.497 118.975 135.675 -13728.9 GPRESSURE: 1926700 79.9409 232.279 117.382 189.12 328.582 116.098 -79.6121 125.693 -1429.55 PRESSAVG: 1926700 663.366 200.443 208.167 200.443 498.419 88.1756 213.147 103.994 -1218.78 GPRESSAVG: 1926700 662.117 199.953 206.517 188.242 495.416 90.1669 202.922 98.1928 -1216.94 ENERGY: 1926700 6414.5424 12191.7115 4968.6006 258.4799 -113560.0308 1227.8938 1.2685 0.0000 35186.0145 -53311.5196 308.2780 -88497.5341 -53128.1360 308.3113 -12581.8748 -340.3440 456665.8538 -18.9982 -19.8017 SMD 1926800 -17.4322 -4.14126 -13.7856 0 0 -36.2795 PRESSURE: 1926800 -11306.1 254.923 227.052 254.923 -11155.6 -224.127 235.792 -208.496 -12590.9 GPRESSURE: 1926800 994.33 195.525 100.096 29.1711 1012.97 -126.295 24.8486 -95.6184 -777.065 PRESSAVG: 1926800 719.641 221.268 101.99 221.268 463.24 -4.16545 111.619 9.77613 -1165.37 GPRESSAVG: 1926800 732.794 215.28 105.077 223.011 461.997 -1.0572 118.491 7.8646 -1161.29 ENERGY: 1926800 6386.5348 12418.7686 5015.2198 265.7161 -114012.5541 1573.1022 1.2729 0.0000 34995.5604 -53356.3795 306.6093 -88351.9398 -53172.7725 309.0305 -11684.1845 410.0790 455970.6118 5.8373 11.1678 SMD 1926900 -17.7446 -4.03569 -14.0765 0 -0 64.4262 PRESSURE: 1926900 -11614.1 159.474 -68.2656 159.474 -11935.6 110.691 -64.3541 124.632 -13267.4 GPRESSURE: 1926900 747.299 120.571 26.4595 157.196 314.259 228.544 -138.713 91.1228 -1275.68 PRESSAVG: 1926900 699.031 189.964 30.6022 189.964 464.996 -14.3123 39.4128 0.656181 -1162.13 GPRESSAVG: 1926900 691.188 198.558 29.364 186.831 466.515 -17.2907 38.8715 -1.42424 -1164.49 ENERGY: 1926900 6422.6237 12284.9586 4996.6453 260.6671 -113804.0910 1387.6636 0.5763 0.0000 35054.4449 -53396.5116 307.1252 -88450.9565 -53215.2190 308.5654 -12272.3781 -71.3731 455874.8118 0.6327 -2.2625 SMD 1927000 -17.6487 -4.35149 -14.2356 0 -0 119.363 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1927000 -11431.2 175.625 -101.109 175.625 -12019 -9.63575 -102.076 10.371 -12963.4 GPRESSURE: 1927000 955.395 4.19208 32.2441 -47.2375 498.681 35.7061 -17.6017 -26.0639 -941.209 PRESSAVG: 1927000 644.683 105.835 42.5311 105.835 427.62 -30.5658 43.8091 -16.5722 -1080.84 GPRESSAVG: 1927000 643.868 101.017 40.5947 112.875 428.893 -35.3269 57.5734 -6.22201 -1083.12 TIMING: 1927000 CPU: 15314.3, 0.023128/step Wall: 15314.3, 0.023128/step, 34.2551 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1927000 6402.1363 12191.8849 4970.7256 242.7887 -113651.1233 1225.3442 1.8818 0.0000 35182.8026 -53433.5592 308.2498 -88616.3618 -53247.8818 307.8337 -12137.8747 170.9556 455643.5156 -2.8452 -3.4517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1927000 WRITING COORDINATES TO DCD FILE AT STEP 1927000 WRITING COORDINATES TO RESTART FILE AT STEP 1927000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1927000 FINISHED WRITING RESTART VELOCITIES SMD 1927100 -17.4912 -4.33474 -14.2636 0 -0 128.738 PRESSURE: 1927100 -11237.2 347.504 -247.005 347.504 -11387.3 -23.446 -244.669 7.2004 -12980.9 GPRESSURE: 1927100 728.346 136.776 -104.635 66.9228 816.057 -44.6287 -250.371 24.4557 -883.804 PRESSAVG: 1927100 680.847 133.362 -32.5865 133.362 457.799 -7.11558 -31.0144 20.9546 -1043.97 GPRESSAVG: 1927100 677.92 128.146 -30.285 133.156 460.44 -6.62905 -34.705 14.5104 -1051.43 ENERGY: 1927100 6253.9627 12216.0406 5014.3505 263.3286 -113569.7524 1318.6045 3.5953 0.0000 35113.1739 -53386.6961 307.6398 -88499.8701 -53195.2988 307.5100 -11868.4718 220.1998 456110.3083 31.5593 28.9759 SMD 1927200 -17.3136 -3.83493 -14.1316 0 -0 82.5349 PRESSURE: 1927200 -11313.7 94.2651 -394.345 94.2651 -11563.6 346.026 -397.235 367.786 -13048.8 GPRESSURE: 1927200 529.879 -94.1583 -260.501 -81.0036 698.608 113.35 -208.929 334.07 -838.92 PRESSAVG: 1927200 647.397 151.167 -11.3415 151.167 465.836 67.4457 -9.39087 96.3221 -1195.53 GPRESSAVG: 1927200 655.916 164.493 -8.46258 143.597 453.407 64.761 -13.779 95.2301 -1192.54 ENERGY: 1927200 6311.8309 12174.7604 5022.2550 263.0298 -113632.9609 1200.8042 2.0198 0.0000 35285.5679 -53372.6928 309.1502 -88658.2607 -53181.8025 308.6244 -11975.3651 129.8556 455505.0976 -27.4308 -27.7391 LDB: ============= START OF LOAD BALANCING ============== 15326.9 LDB: ============== END OF LOAD BALANCING =============== 15326.9 SMD 1927300 -17.1003 -3.87083 -14.565 0 -0 232.77 PRESSURE: 1927300 -11090.8 282.478 -65.6752 282.478 -11248.7 318.823 -66.2807 339.004 -12927.1 GPRESSURE: 1927300 961.704 144.731 -62.9817 235.948 816.991 78.9466 21.9863 181.559 -862.63 PRESSAVG: 1927300 740.44 132.517 -28.1188 132.517 503.554 25.1871 -30.3473 43.7513 -1145.9 GPRESSAVG: 1927300 734.204 125.035 -38.4402 131.437 518.696 22.9466 -21.3088 51.7881 -1141.85 ENERGY: 1927300 6499.5793 12183.9651 5012.2572 247.7010 -113563.4379 1301.4671 1.8169 0.0000 35134.3681 -53182.2832 307.8255 -88316.6513 -53001.1012 308.1519 -11755.5622 305.3553 454717.1583 32.6993 37.0158 LDB: ============= START OF LOAD BALANCING ============== 15329.2 LDB: TIME 15329.2 LOAD: AVG 1.50713 MAX 1.54777 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22487 LDB: TIME 15329.2 LOAD: AVG 1.50713 MAX 1.54777 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22487 LDB: ============== END OF LOAD BALANCING =============== 15329.2 SMD 1927400 -16.9536 -3.62517 -14.4546 0 -0 194.049 PRESSURE: 1927400 -11946.5 382.733 -88.569 382.733 -11463.9 323.614 -84.1128 341.43 -13112 GPRESSURE: 1927400 388.89 249.858 -27.1749 219.785 528.27 214.056 -22.5349 239.182 -1358.74 PRESSAVG: 1927400 562.388 157.357 43.2981 157.357 577.098 -98.8064 44.6789 -80.0805 -1162.88 GPRESSAVG: 1927400 568.354 166.74 48.8814 179.753 578.04 -93.9947 30.6693 -82.9356 -1165.31 ENERGY: 1927400 6392.2842 12193.7468 5007.6642 231.5271 -113498.5539 1235.3051 1.0640 0.0000 35255.5188 -53181.4436 308.8869 -88436.9625 -52991.9997 308.2090 -12174.1224 -147.1935 456177.4452 -7.7991 -6.3053 SMD 1927500 -16.8413 -3.21448 -14.4502 0 -0 192.182 PRESSURE: 1927500 -12191.2 184.388 214.782 184.388 -11916.1 0.932943 210.02 27.6533 -13208.8 GPRESSURE: 1927500 250.281 186.41 215.808 32.1213 426.114 231.279 120.488 69.61 -1310.04 PRESSAVG: 1927500 639.481 72.0658 28.6978 72.0658 561.66 -37.5457 27.243 -12.2564 -1138.62 GPRESSAVG: 1927500 641.216 65.966 29.6804 55.7944 554.527 -38.5121 33.2913 -8.25192 -1130.75 ENERGY: 1927500 6370.9999 12383.4295 4955.3251 246.6875 -113679.5839 1307.1644 1.5309 0.0000 35219.3192 -53195.1275 308.5698 -88414.4466 -53009.5275 308.6685 -12438.6907 -211.2136 455419.7690 20.8388 21.6638 SMD 1927600 -16.9749 -3.06223 -14.3184 0 -0 146.06 PRESSURE: 1927600 -11717.2 -102.686 307.321 -102.686 -12061.1 165.551 297.687 186.473 -13359.2 GPRESSURE: 1927600 656.808 136.305 206.498 -134.871 631.842 170.138 344.436 90.7149 -1360.49 PRESSAVG: 1927600 668.917 107.65 102.61 107.65 655.316 -74.4613 96.0603 -47.5202 -1318.84 GPRESSAVG: 1927600 666.158 97.4094 101.594 115.981 656.187 -70.7095 94.7305 -49.5388 -1315.82 ENERGY: 1927600 6345.1572 12218.6736 4948.3686 256.7244 -113445.6316 1019.9958 1.5680 0.0000 35281.4140 -53373.7301 309.1138 -88655.1440 -53184.7607 308.5712 -12379.1859 -23.9483 455170.5998 1.7960 2.1763 SMD 1927700 -16.859 -3.77371 -13.6546 0 0 -84.9103 PRESSURE: 1927700 -11805.8 -190.752 284.101 -190.752 -12206.7 -178.984 279.2 -162.223 -13462.2 GPRESSURE: 1927700 486.627 -259.293 119.685 -2.49062 232.624 -225.695 111.402 -155.217 -1272.6 PRESSAVG: 1927700 683.273 61.315 173.581 61.315 557.268 -130.497 166.926 -113.483 -1214.27 GPRESSAVG: 1927700 677.566 77.8811 173.68 58.1602 553.225 -136.913 162.149 -118.953 -1222.06 ENERGY: 1927700 6356.6971 12161.8134 5003.5744 253.7604 -113582.8313 1234.5008 1.2864 0.0000 35129.8488 -53441.3501 307.7859 -88571.1989 -53254.5328 308.2323 -12491.5678 -184.4496 455681.7080 8.7558 2.9119 SMD 1927800 -17.2331 -4.08614 -13.6313 0 0 -93.348 PRESSURE: 1927800 -11729.1 275.268 296.409 275.268 -12225.1 74.0118 301.898 99.6954 -13386.3 GPRESSURE: 1927800 293.499 144.121 219.179 119.547 313.443 22.3298 112.294 -55.6914 -1124.25 PRESSAVG: 1927800 782.094 19.2825 107.989 19.2825 436.332 -142.325 109.975 -121.675 -1204.59 GPRESSAVG: 1927800 776.671 18.3444 109.532 21.0525 440.267 -132.741 117.643 -120.225 -1202.14 ENERGY: 1927800 6333.0833 12261.1771 5018.1358 226.2429 -113633.1469 1194.8654 2.2475 0.0000 35235.7997 -53361.5951 308.7142 -88597.3948 -53166.5884 308.1445 -12446.8315 -172.4350 455852.9799 4.6104 4.9342 SMD 1927900 -17.5317 -4.10521 -13.8633 0 0 -13.1031 PRESSURE: 1927900 -11267 -268.025 389.199 -268.025 -11170.4 -206.882 388.942 -190.302 -12635.2 GPRESSURE: 1927900 1075.34 -152.391 354.381 -111.929 993.361 -139.075 330.907 -26.4699 -424.959 PRESSAVG: 1927900 752.214 35.776 136.242 35.776 439.039 -127.567 141.044 -104.315 -1114.13 GPRESSAVG: 1927900 764.655 27.0589 138.223 31.4178 441.183 -128.603 139.898 -105.054 -1115.08 ENERGY: 1927900 6339.9101 12298.1318 5047.3452 275.9895 -114063.3029 1589.0039 1.1295 0.0000 35112.5980 -53399.1951 307.6347 -88511.7931 -53210.9293 308.0462 -11690.8585 547.9130 454040.5309 25.7092 30.2513 SMD 1928000 -17.0754 -4.20993 -13.7087 0 0 -67.1526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1928000 -10829.2 -128.148 92.4164 -128.148 -11018.5 256.146 97.9543 278.458 -12787.4 GPRESSURE: 1928000 1251.43 -132.893 321.926 -61.9813 1155.86 106.307 213.771 142.973 -563.524 PRESSAVG: 1928000 674.913 51.5645 50.3053 51.5645 549.084 -73.0916 54.9493 -54.2218 -1236.22 GPRESSAVG: 1928000 673.467 50.024 54.282 50.5182 544.688 -77.5883 45.7734 -43.935 -1238.48 TIMING: 1928000 CPU: 15337.7, 0.0233623/step Wall: 15337.7, 0.0233623/step, 34.5956 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1928000 6273.0701 12253.1200 5006.7727 262.5191 -113951.7727 1467.7518 2.0234 0.0000 35256.9400 -53429.5756 308.8994 -88686.5156 -53249.8024 308.8008 -11545.0128 614.5903 454297.5559 -4.0756 -6.7736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1928000 WRITING COORDINATES TO DCD FILE AT STEP 1928000 WRITING COORDINATES TO RESTART FILE AT STEP 1928000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1928000 FINISHED WRITING RESTART VELOCITIES SMD 1928100 -16.497 -4.09019 -13.8119 0 0 -31.6623 PRESSURE: 1928100 -12210.3 397.921 61.9279 397.921 -12198 -542.657 68.1078 -522.967 -14062.4 GPRESSURE: 1928100 457.729 280.627 -21.8376 141.261 269.47 -384.074 122.388 -383.4 -1454.4 PRESSAVG: 1928100 665.573 -42.2945 83.5613 -42.2945 581.181 -53.1687 90.7585 -33.2991 -1225.64 GPRESSAVG: 1928100 664.197 -36.2004 78.66 -38.8467 576.574 -50.0678 88.2378 -39.8826 -1214.78 ENERGY: 1928100 6405.6366 12251.9547 5042.7600 257.8882 -113907.5323 1302.2258 1.8859 0.0000 35180.0073 -53465.1739 308.2253 -88645.1812 -53279.9979 308.9153 -12823.5588 -242.4007 455132.9697 7.0391 8.6650 SMD 1928200 -16.5374 -4.27975 -13.9226 0 -0 6.44685 PRESSURE: 1928200 -11529.3 34.5147 -95.2331 34.5147 -11693.1 241.222 -78.0795 250.896 -13513.9 GPRESSURE: 1928200 869.364 64.8698 -117.284 -48.1096 778.624 136.338 75.5067 198.259 -1272.9 PRESSAVG: 1928200 679.96 133.489 100.823 133.489 645.209 -94.0213 111.56 -79.1738 -1239.21 GPRESSAVG: 1928200 679.747 134.173 105.999 128.212 652.245 -95.3182 112.473 -86.1144 -1240.81 ENERGY: 1928200 6393.9338 12203.4506 5038.9071 225.4725 -114077.1197 1493.6833 1.9662 0.0000 35321.4987 -53398.2075 309.4650 -88719.7062 -53216.6676 309.3514 -12245.4345 125.0294 454492.0411 28.6515 30.3930 SMD 1928300 -16.8958 -4.25373 -13.7352 0 0 -58.976 PRESSURE: 1928300 -11710.6 844.312 183.802 844.312 -11447.7 46.2527 195.608 53.5349 -13382.5 GPRESSURE: 1928300 596.296 598.595 330.099 471.343 762.391 28.6466 388.779 -243.532 -1264.5 PRESSAVG: 1928300 744.481 71.3105 105.338 71.3105 532.91 -70.2698 119.955 -61.5362 -1240.41 GPRESSAVG: 1928300 737.848 71.8984 92.6901 66.3942 532.509 -69.2664 132.373 -50.7587 -1246.11 ENERGY: 1928300 6346.9544 12348.3345 5024.7492 243.0024 -113880.8216 1398.1685 0.8780 0.0000 35110.2746 -53408.4601 307.6144 -88518.7347 -53221.7708 308.6450 -12180.2691 31.3950 455682.4138 12.3270 8.0818 SMD 1928400 -17.3854 -4.48276 -14.0219 0 -0 40.2636 PRESSURE: 1928400 -11824.1 145.88 192.943 145.88 -12014 -193.445 205.736 -174.319 -14085 GPRESSURE: 1928400 510.597 27.868 340.306 -9.35576 198.88 -164.407 174.413 -247.717 -1778.23 PRESSAVG: 1928400 651.804 138.599 43.8271 138.599 596.131 48.1938 57.0098 58.7751 -1272.21 GPRESSAVG: 1928400 655.737 129.127 54.1603 147.735 592.035 42.3125 41.436 57.0986 -1269.43 ENERGY: 1928400 6409.5790 12174.1896 5000.3859 253.4009 -113457.3083 1075.9401 1.6393 0.0000 35152.9267 -53389.2468 307.9881 -88542.1734 -53206.1022 308.6048 -12641.0214 -356.2521 457612.1297 -8.0913 -7.2189 SMD 1928500 -17.9365 -5.37526 -13.6579 0 0 -86.5521 PRESSURE: 1928500 -10871 110.141 -216.405 110.141 -11609.1 -217.768 -204.469 -211.943 -13293.4 GPRESSURE: 1928500 1096.51 -25.9181 3.53258 -16.0176 748.913 46.0845 128.762 -119.212 -1233.83 PRESSAVG: 1928500 821.753 49.9651 139.431 49.9651 395.167 21.2062 152.801 32.6929 -1262.9 GPRESSAVG: 1928500 822.982 56.0427 131.784 54.1299 403.178 35.5484 156.904 31.0674 -1266.1 ENERGY: 1928500 6315.9133 12329.9924 5019.7354 250.9912 -113728.5120 1389.2636 0.9405 0.0000 35118.5937 -53303.0821 307.6873 -88421.6757 -53129.5441 308.7760 -11924.5115 203.8666 455931.1660 -15.3262 -13.3134 SMD 1928600 -17.6269 -5.23499 -13.9824 0 -0 25.8597 PRESSURE: 1928600 -10909.7 186.852 -105.898 186.852 -11741.1 185.378 -96.5126 190.662 -13650.8 GPRESSURE: 1928600 1109.72 228.412 -64.322 162.192 939.375 -51.5272 120.569 144.273 -1325.51 PRESSAVG: 1928600 793.467 112.158 136.714 112.158 563.644 29.8299 148.115 37.1769 -1469.36 GPRESSAVG: 1928600 792.343 115.096 144.986 110.264 556.854 23.1813 151.824 38.6158 -1464.35 ENERGY: 1928600 6344.6248 12286.1289 5013.7637 245.9635 -113969.5391 1495.7095 0.6773 0.0000 35238.8387 -53343.8329 308.7408 -88582.6716 -53162.8420 308.8371 -12100.5316 241.1941 454661.1602 -37.4174 -38.3829 SMD 1928700 -17.3458 -5.2041 -13.9242 0 -0 5.29438 PRESSURE: 1928700 -11645.8 62.8163 420.777 62.8163 -11673.4 285.174 431.606 284.284 -13978.6 GPRESSURE: 1928700 661.691 150.071 355.971 169.515 456.022 21.4111 318.022 246.81 -1572.36 PRESSAVG: 1928700 927.994 209.845 140.24 209.845 658.537 -4.39641 150.481 -3.34972 -1486.3 GPRESSAVG: 1928700 930.281 209.258 131.325 211.763 666.926 -2.06328 152.823 -7.71517 -1488.56 ENERGY: 1928700 6346.3090 12256.9785 5065.6708 253.5356 -113639.3049 1236.7206 0.8679 0.0000 35122.2918 -53356.9307 307.7197 -88479.2225 -53169.5730 308.7592 -12432.6219 -151.5483 455409.7077 33.4090 36.2156 SMD 1928800 -17.2283 -4.54159 -13.8704 0 0 -13.7521 PRESSURE: 1928800 -11150.1 -201.407 339.091 -201.407 -11830.5 -116.081 350.34 -119.045 -13763.8 GPRESSURE: 1928800 1177.44 -17.3829 257.321 -75.8224 500.861 -160.245 261.608 -290.232 -1251.56 PRESSAVG: 1928800 850.484 18.0252 302.75 18.0252 569.951 -46.8533 313.818 -51.4411 -1403 GPRESSAVG: 1928800 857.5 10.9107 305.829 21.2904 570.357 -52.8804 310.23 -57.2891 -1405.83 ENERGY: 1928800 6366.3075 12228.2276 4999.8812 259.6753 -113966.1662 1538.3241 2.4940 0.0000 35186.4728 -53384.7837 308.2820 -88571.2565 -53199.2519 308.0992 -12248.1287 142.2469 454691.1152 5.8129 7.3409 SMD 1928900 -17.3764 -4.30638 -13.8286 0 0 -28.6188 PRESSURE: 1928900 -11332.1 -234.544 -47.4961 -234.544 -12052.2 187.47 -28.3011 190.313 -14203.1 GPRESSURE: 1928900 836.814 -220.708 -41.5549 -102.627 308.785 142.719 -113.536 279.963 -1859.95 PRESSAVG: 1928900 872.107 67.4089 210.701 67.4089 485.684 -22.2981 227.393 -19.8977 -1323.56 GPRESSAVG: 1928900 862.268 71.8377 204.002 54.5313 482.645 -14.1499 243.009 -25.6473 -1315.98 ENERGY: 1928900 6367.8317 12202.1826 5013.8360 266.9563 -113738.1373 1257.3589 2.2154 0.0000 35213.9375 -53413.8189 308.5226 -88627.7564 -53229.9213 307.8894 -12529.1082 -238.1185 457038.9839 11.4116 9.6449 SMD 1929000 -17.2239 -4.09613 -14.1679 0 -0 88.8823 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1929000 -11268.2 207.191 218.579 207.191 -12043 120.833 226.994 123.082 -13646.1 GPRESSURE: 1929000 1045.23 94.0897 26.438 66.9659 377.805 15.784 40.5654 -75.4568 -1452.21 PRESSAVG: 1929000 870.089 82.4681 212.147 82.4681 519.116 -45.3381 225.489 -41.0602 -1373.26 GPRESSAVG: 1929000 876.374 78.3189 219.334 85.1233 523.449 -56.7903 213.056 -26.2463 -1377.66 TIMING: 1929000 CPU: 15360.7, 0.0230262/step Wall: 15360.7, 0.0230262/step, 34.0916 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1929000 6494.5319 12239.7598 5018.8492 248.2418 -113519.4389 1149.7374 0.8975 0.0000 34943.4351 -53423.9863 306.1526 -88367.4214 -53246.7825 308.5509 -12319.0625 -9.7279 456504.8556 5.3142 7.3888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1929000 WRITING COORDINATES TO DCD FILE AT STEP 1929000 WRITING COORDINATES TO RESTART FILE AT STEP 1929000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1929000 FINISHED WRITING RESTART VELOCITIES SMD 1929100 -17.1237 -3.78818 -13.6609 0 0 -87.5699 PRESSURE: 1929100 -11706.9 -85.7534 410.295 -85.7534 -12224.3 -71.505 420.307 -73.7896 -13426.2 GPRESSURE: 1929100 487.005 -82.4241 274.659 -18.1447 478.083 -98.3921 325.821 -245.105 -1387.58 PRESSAVG: 1929100 741.224 42.8145 123.438 42.8145 514.449 -152.67 131.559 -150.355 -1215.91 GPRESSAVG: 1929100 730.555 48.3378 128.63 44.951 511.254 -137.806 133.29 -146.271 -1222.16 ENERGY: 1929100 6374.5646 12213.2285 5029.7997 247.8511 -113765.4804 1193.6222 0.7931 0.0000 35267.3698 -53438.2514 308.9908 -88705.6212 -53249.6273 307.8177 -12452.4585 -140.8312 455620.2580 13.2532 6.5496 SMD 1929200 -16.9957 -4.43231 -13.7872 0 0 -44.0337 PRESSURE: 1929200 -10947.3 159.979 160.547 159.979 -11685.2 -167.94 178.219 -168.322 -13221.7 GPRESSURE: 1929200 1071.52 147.237 224.228 252.362 646.595 -38.8189 243.824 -229.521 -1050.3 PRESSAVG: 1929200 727.75 30.2736 192.431 30.2736 522.801 -152.608 205.574 -153.132 -1287.51 GPRESSAVG: 1929200 732.696 20.9478 196.071 30.1884 516.409 -166.839 204.177 -160.495 -1288.77 ENERGY: 1929200 6367.8875 12184.7833 4977.4051 256.2263 -114131.8848 1570.0049 1.7716 0.0000 35356.7483 -53417.0578 309.7738 -88773.8061 -53226.6927 307.9494 -11951.4131 222.6062 455101.2902 -12.3209 -13.2213 SMD 1929300 -17.0655 -4.96747 -13.6113 0 0 -105.513 PRESSURE: 1929300 -10832.1 -126.072 200.671 -126.072 -12232.8 -154.954 213.181 -169.185 -13141.6 GPRESSURE: 1929300 1001.36 38.3749 362.333 -94.9344 8.93865 -0.326511 284.351 -197.902 -1486 PRESSAVG: 1929300 820.031 73.5768 208.105 73.5768 406.887 -129.561 224.1 -135.856 -1229.4 GPRESSAVG: 1929300 814.72 83.1642 195.576 71.8696 412.71 -119.061 228.374 -137.561 -1220.84 ENERGY: 1929300 6338.9062 12242.0385 5013.8276 231.8883 -113745.2224 1238.3671 1.2703 0.0000 35238.1010 -53440.8233 308.7343 -88678.9244 -53254.9841 308.5666 -12068.8184 -158.5660 456214.9816 -0.8281 2.1953 SMD 1929400 -17.5042 -4.65223 -13.7381 0 0 -61.7999 PRESSURE: 1929400 -11475.1 154.566 406.792 154.566 -11806.1 -445.623 419.102 -456.099 -13927.6 GPRESSURE: 1929400 636.74 56.6449 374.311 16.8651 500.471 -259.351 528.364 -336.005 -1683.16 PRESSAVG: 1929400 928.286 63.2132 202.207 63.2132 349.254 -198.557 212.848 -210.123 -1409.46 GPRESSAVG: 1929400 938.428 61.9833 203.848 63.8839 350.941 -198.628 199.904 -199.9 -1412.01 ENERGY: 1929400 6409.1298 12446.5915 5036.7201 246.0190 -113785.9618 1313.1309 1.1098 0.0000 34907.6971 -53425.5636 305.8395 -88333.2606 -53242.3451 307.7081 -12402.9479 -181.9834 455683.3109 -43.9726 -40.8805 SMD 1929500 -17.6847 -4.14942 -13.4927 0 0 -147.386 PRESSURE: 1929500 -11308.5 340.463 -204.644 340.463 -12153.5 -198.99 -188.571 -212.669 -13236.5 GPRESSURE: 1929500 974.6 149.917 -62.2126 233.954 488.381 -133.374 -204.025 -174.9 -960.975 PRESSAVG: 1929500 932.658 47.3137 85.5554 47.3137 440.511 -192.291 99.369 -204.204 -1309.97 GPRESSAVG: 1929500 928.487 50.1922 92.6936 51.0194 437.261 -182.519 106.265 -211.892 -1311.69 ENERGY: 1929500 6341.8365 12246.0126 4969.1851 244.5578 -113713.7633 1165.1291 1.3419 0.0000 35348.7834 -53396.9169 309.7041 -88745.7003 -53203.9128 308.8839 -12232.8229 167.3356 454553.8680 21.0650 18.0189 SMD 1929600 -16.9683 -4.21531 -13.3736 0 0 -189.128 PRESSURE: 1929600 -10905.8 208.752 164.24 208.752 -12182.8 -311.777 177.064 -321.464 -13318.8 GPRESSURE: 1929600 1213 16.0488 192.184 -32.1618 397.651 -281.645 219.042 -90.241 -1053.91 PRESSAVG: 1929600 945.512 3.08525 203.278 3.08525 318.994 -71.2274 217.585 -81.8307 -1235.15 GPRESSAVG: 1929600 943.993 2.35556 201.333 1.77786 318.315 -92.2691 216.778 -80.3945 -1224.43 ENERGY: 1929600 6370.3581 12249.1294 5065.0586 274.1341 -113893.4624 1373.2675 1.1805 0.0000 35166.5229 -53393.8114 308.1072 -88560.3342 -53210.5813 308.8414 -12135.8277 185.5806 454668.1884 9.7843 12.6269 SMD 1929700 -16.551 -4.78973 -13.6597 0 0 -90.0744 PRESSURE: 1929700 -11820.5 381.605 238.595 381.605 -12327.4 -408.957 253.743 -412.649 -13338.4 GPRESSURE: 1929700 357.091 325.64 242.31 170.799 235.488 -63.1783 194.328 -210.009 -1235.2 PRESSAVG: 1929700 871.698 49.5681 109.807 49.5681 372.964 -101.971 122.203 -109.447 -1278.21 GPRESSAVG: 1929700 878.519 45.3306 93.8309 57.2704 379.152 -94.8059 132.009 -104.947 -1279.79 ENERGY: 1929700 6350.8184 12394.0524 5000.8144 236.8400 -113402.0285 974.1700 1.3641 0.0000 35071.4603 -53372.5091 307.2743 -88443.9693 -53189.5285 309.0383 -12495.4195 -214.2083 454415.4744 -11.1835 -7.3745 SMD 1929800 -16.3855 -4.67395 -13.9001 0 0 -6.9035 PRESSURE: 1929800 -11187.2 174.713 445.892 174.713 -12261.2 -295.072 452.185 -303.981 -13527.2 GPRESSURE: 1929800 774.514 229.212 451.88 215.755 141.713 -44.8728 374.285 -270.14 -1231.66 PRESSAVG: 1929800 754.11 21.2462 239.353 21.2462 457.063 -181.189 251.559 -188.485 -1166.84 GPRESSAVG: 1929800 744.757 29.5398 253.555 7.29051 444.599 -176.127 242.942 -183.149 -1170.66 ENERGY: 1929800 6292.6826 12316.4506 4970.4486 241.7966 -113622.5525 1238.9445 0.6936 0.0000 35212.3168 -53349.2192 308.5084 -88561.5359 -53163.6871 308.3459 -12325.1995 -105.1443 454044.8186 14.7781 6.2336 SMD 1929900 -16.7073 -3.66676 -13.5589 0 0 -125.794 PRESSURE: 1929900 -11277.2 158.613 -185.102 158.613 -11984.8 146.57 -181.312 133.569 -13963.3 GPRESSURE: 1929900 852.265 102.302 -65.6607 67.5594 659.039 64.1673 35.3574 80.9249 -1281.14 PRESSAVG: 1929900 886.761 59.5961 129.375 59.5961 499.01 -174.871 132.705 -186.263 -1382.5 GPRESSAVG: 1929900 890.114 54.167 123.494 66.2136 504.847 -185.22 138.232 -200.779 -1386.18 ENERGY: 1929900 6386.4784 12276.6206 5060.5669 257.9288 -113693.6856 1205.1881 0.5290 0.0000 35233.1253 -53273.2484 308.6907 -88506.3737 -53087.4607 309.2544 -12408.4235 76.7205 453793.6687 1.0910 2.9284 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1930000 -16.9604 -2.91097 -13.3734 0 0 -190.567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1930000 -11149.2 278.765 412.109 278.765 -11396.6 -179.8 418.989 -184.202 -14191.1 GPRESSURE: 1930000 701.659 364.964 189.394 14.7357 858.636 -119.851 219.862 -174.061 -1792.32 PRESSAVG: 1930000 939.899 20.7149 224.918 20.7149 506.976 -71.8896 231.093 -79.861 -1321.28 GPRESSAVG: 1930000 950.524 21.4339 230.986 20.1404 505.815 -74.3402 218.676 -69.1228 -1325.3 TIMING: 1930000 CPU: 15383.8, 0.0230631/step Wall: 15383.8, 0.0230631/step, 34.1398 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930000 6469.2714 12349.1050 5033.0171 258.9421 -113475.7805 1094.1267 0.6743 0.0000 35085.2951 -53185.3488 307.3955 -88270.6439 -53003.5057 308.3991 -12245.6344 -77.3417 455302.0876 41.8657 43.6794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1930000 WRITING COORDINATES TO DCD FILE AT STEP 1930000 WRITING COORDINATES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART VELOCITIES SMD 1930100 -16.9083 -3.36891 -13.585 0 0 -117.426 PRESSURE: 1930100 -11122.1 -38.9035 205.894 -38.9035 -11923.9 -101.128 211.367 -95.5803 -13859 GPRESSURE: 1930100 990.842 151.387 151.106 -12.8034 309.513 -153.774 35.4821 -139.971 -1477.05 PRESSAVG: 1930100 880.512 25.5514 197.981 25.5514 405.202 -108.048 202.297 -109.171 -1332.78 GPRESSAVG: 1930100 872.221 28.5051 197.85 23.3232 406.731 -103.587 199.001 -107.577 -1330.66 ENERGY: 1930100 6417.9303 12285.5786 5045.8398 260.5131 -113625.5634 1406.2746 0.2293 0.0000 35078.5085 -53130.6892 307.3361 -88209.1978 -52951.3957 308.7511 -12301.6555 -58.8994 455931.5611 -15.6889 -17.2368 SMD 1930200 -16.8382 -3.73363 -14.3442 0 -0 145.96 PRESSURE: 1930200 -11452 -77.859 294.277 -77.859 -12093.3 -331.33 295.972 -333.086 -13403.5 GPRESSURE: 1930200 708.437 -207.322 80.1004 -77.8412 596.935 -185.216 370.2 -327.268 -1201.71 PRESSAVG: 1930200 883.207 1.9915 193.321 1.9915 519.107 -117.615 198.014 -114.599 -1409.28 GPRESSAVG: 1930200 877.855 4.74728 190.01 14.1105 524.724 -112.737 215.793 -128.699 -1405.85 ENERGY: 1930200 6416.0900 12203.3685 5006.9093 243.7762 -113650.8330 1335.4269 0.7439 0.0000 35171.4648 -53273.0534 308.1505 -88444.5182 -53092.1059 309.1596 -12316.2828 34.5536 455857.8125 -2.3211 -1.0890 SMD 1930300 -17.0427 -4.10727 -14.8647 0 -0 326.458 PRESSURE: 1930300 -11285.7 121.02 -226.591 121.02 -11639.6 -149.149 -230.296 -149.709 -13809.9 GPRESSURE: 1930300 741.712 104.443 -36.5676 265.182 796.265 -39.3412 -136.13 75.1266 -1683.25 PRESSAVG: 1930300 884.566 12.1265 166.786 12.1265 552.999 -99.9889 165.762 -103.143 -1401.98 GPRESSAVG: 1930300 885.445 -2.11567 162.536 -4.89526 551.964 -97.3033 158.49 -103.241 -1405.2 ENERGY: 1930300 6332.5039 12183.6977 5018.3278 255.3810 -113616.5868 1314.5006 0.6128 0.0000 35276.1849 -53235.3782 309.0680 -88511.5631 -53045.4023 309.0621 -12245.0658 -48.4233 455321.5376 11.8614 10.7367 SMD 1930400 -17.2767 -4.60504 -14.5381 0 -0 212.633 PRESSURE: 1930400 -11361.7 -27.4812 161.006 -27.4812 -12559.2 -251.107 169.822 -262.703 -13693.5 GPRESSURE: 1930400 521.329 -6.43196 117.561 -42.5884 -22.8828 -310.582 276.778 -133.387 -1555.51 PRESSAVG: 1930400 851.508 -51.6351 154.353 -51.6351 479.973 -81.8815 158.651 -90.1373 -1355.82 GPRESSAVG: 1930400 853.057 -41.2388 147.642 -51.146 468.914 -91.3378 162.195 -81.5899 -1349.81 ENERGY: 1930400 6360.5318 12192.6006 4984.3654 273.7021 -113340.0955 1056.0198 1.6038 0.0000 35243.5762 -53227.6956 308.7823 -88471.2718 -53036.3528 308.5987 -12538.1711 -352.3545 456443.0266 -8.1139 -9.2806 SMD 1930500 -17.4824 -4.65564 -13.8524 0 0 -25.9118 PRESSURE: 1930500 -10926.5 32.392 -119.873 32.392 -11498.5 -192.929 -115.215 -207.314 -13089.5 GPRESSURE: 1930500 979.944 165.187 -46.368 57.1203 689.946 -163.137 -208.475 -45.5911 -907.709 PRESSAVG: 1930500 776.65 0.598563 -6.68269 0.598563 426.498 -118.397 0.515493 -133.979 -1179.19 GPRESSAVG: 1930500 771.776 5.68447 5.19066 12.0164 429.546 -113.98 0.460334 -133.1 -1181.42 ENERGY: 1930500 6294.4190 12119.6105 4988.5755 251.4168 -113565.2906 1440.0066 2.1593 0.0000 35260.1082 -53208.9947 308.9271 -88469.1029 -53021.6602 308.5729 -11838.1652 254.0604 456397.4681 7.9858 6.6332 SMD 1930600 -17.677 -4.84772 -13.7014 0 0 -78.7173 PRESSURE: 1930600 -11447.9 -200.7 177.24 -200.7 -11205.6 -290.591 189.429 -302.823 -13576.6 GPRESSURE: 1930600 448.043 -123.642 157.893 -191.288 776.679 20.3276 221.638 -13.809 -1195.67 PRESSAVG: 1930600 754.866 -12.7301 4.93636 -12.7301 568.461 -48.5339 12.3768 -65.4806 -1333.37 GPRESSAVG: 1930600 762.376 -16.2821 4.75079 -12.7568 574.073 -48.4109 6.18974 -60.4448 -1334.52 ENERGY: 1930600 6441.6442 12273.3754 5004.6038 239.3022 -113920.1192 1464.6111 1.8883 0.0000 35330.0738 -53164.6205 309.5401 -88494.6943 -52980.1450 309.2067 -12076.7250 9.6831 455490.8439 -3.3465 0.6442 SMD 1930700 -17.6254 -4.67916 -13.9197 0 0 -3.21964 PRESSURE: 1930700 -11316.4 -231.512 300.839 -231.512 -11763.4 -158.309 313.051 -155.524 -13446.3 GPRESSURE: 1930700 834.666 -32.8014 129.335 -185.829 715.598 -14.118 257.959 35.5504 -1284.86 PRESSAVG: 1930700 698.178 -95.5034 129.176 -95.5034 563.789 6.43456 141.19 2.80292 -1239.64 GPRESSAVG: 1930700 701.866 -96.8644 130.747 -105.127 558.967 16.7314 136.346 -12.8053 -1235.82 ENERGY: 1930700 6377.5716 12272.6913 5047.2351 238.6695 -113475.7147 1223.9434 2.8725 0.0000 35145.2850 -53167.4463 307.9211 -88312.7314 -52981.8284 308.7934 -12175.3585 88.4679 455256.6484 7.4411 8.3391 SMD 1930800 -17.0754 -4.55267 -13.7651 0 0 -57.2897 PRESSURE: 1930800 -11858.3 -338 286.36 -338 -12104.5 -116.257 297.759 -106.847 -13671.5 GPRESSURE: 1930800 421.042 -169.343 253.033 -200.632 327.205 -74.7801 360.211 -129.787 -1271.48 PRESSAVG: 1930800 718.936 -89.2422 146.428 -89.2422 579.395 -31.5607 156.743 -28.4568 -1212.16 GPRESSAVG: 1930800 728.054 -80.7056 145.137 -79.1082 580.582 -48.0927 161.129 -15.7256 -1215.6 ENERGY: 1930800 6308.4982 12266.5568 5019.4099 252.8026 -113617.8647 1329.0944 3.2497 0.0000 35331.9691 -53106.2841 309.5567 -88438.2531 -52921.8573 309.4509 -12544.7680 -174.4106 455590.0090 28.7244 31.0115 SMD 1930900 -16.6176 -4.63582 -13.9111 0 0 -6.89954 PRESSURE: 1930900 -11567.3 155.658 444.373 155.658 -11411.5 -123.241 454.196 -123.184 -12727.7 GPRESSURE: 1930900 531.721 179.11 394.524 187.374 933.016 -80.1608 238.313 -236.467 -669.841 PRESSAVG: 1930900 694.054 -58.1274 224.676 -58.1274 475.774 -100.617 235.61 -92.1303 -1196.89 GPRESSAVG: 1930900 676.1 -74.4198 221.509 -58.7884 486.988 -99.6606 235.463 -96.2562 -1193.05 ENERGY: 1930900 6313.3870 12261.5761 5021.5953 261.4175 -113408.4508 1178.9759 2.6016 0.0000 35204.9365 -53163.9609 308.4438 -88368.8974 -52977.0994 308.7988 -11902.1550 264.9655 456593.6264 -9.0205 -9.9887 SMD 1931000 -16.8356 -4.5298 -13.683 0 0 -86.4992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1931000 -12163.5 -300.811 144.963 -300.811 -12217.1 -163.98 151.341 -169.008 -13368.9 GPRESSURE: 1931000 188.52 -201.25 66.9246 -153.659 291.457 -195.399 2.19293 -126.587 -1325.8 PRESSAVG: 1931000 484.709 12.7366 116.38 12.7366 513.168 -85.826 123.876 -87.9539 -1139.19 GPRESSAVG: 1931000 488.143 19.614 121.785 14.1027 508.823 -92.6221 126.384 -94.0253 -1138.59 TIMING: 1931000 CPU: 15406.6, 0.0228798/step Wall: 15406.6, 0.0228798/step, 33.8621 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1931000 6467.1935 12282.3401 4994.7545 247.6814 -113303.9224 1076.2091 1.6899 0.0000 35099.2984 -53134.7556 307.5182 -88234.0541 -52954.8743 308.2652 -12583.1856 -281.9423 455888.3527 -47.1026 -47.2079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1931000 WRITING COORDINATES TO DCD FILE AT STEP 1931000 WRITING COORDINATES TO RESTART FILE AT STEP 1931000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1931000 FINISHED WRITING RESTART VELOCITIES SMD 1931100 -17.3887 -4.47734 -13.2444 0 0 -239.232 PRESSURE: 1931100 -11864.7 96.4267 -101.018 96.4267 -12335.9 -114.398 -100.848 -119.302 -13633.7 GPRESSURE: 1931100 591.362 245.599 97.2679 93.3692 248.63 -200.965 -8.39675 -107.409 -1217.84 PRESSAVG: 1931100 623.395 4.76907 217.245 4.76907 481.447 -53.0772 219.242 -57.2674 -1134.56 GPRESSAVG: 1931100 628.871 7.98205 210.586 -12.7634 481.102 -48.5713 224.061 -61.4312 -1144.74 ENERGY: 1931100 6356.0907 12334.3735 4978.7470 242.1942 -113474.1819 1158.2223 1.4087 0.0000 35347.3441 -53055.8014 309.6914 -88403.1454 -52874.0266 309.8415 -12611.4532 -125.9503 455621.4720 -9.9069 -11.5883 SMD 1931200 -16.7732 -4.3428 -13.4624 0 0 -163.837 PRESSURE: 1931200 -12170.4 -308.641 74.0424 -308.641 -11791.3 -109.761 81.2599 -106.542 -13787.5 GPRESSURE: 1931200 -63.9423 -382.163 80.4825 -257.308 372.869 -179.658 39.1897 -128.66 -1571.26 PRESSAVG: 1931200 752.107 -133.814 108.309 -133.814 442.936 -105.933 111.625 -105.505 -1093.93 GPRESSAVG: 1931200 744.116 -132.66 110.765 -119.432 437.154 -98.1924 116.421 -95.9281 -1096.25 ENERGY: 1931200 6324.3436 12251.8278 5008.7659 233.2645 -113259.9136 979.0815 1.8675 0.0000 35350.6488 -53110.1140 309.7204 -88460.7628 -52916.9611 309.3679 -12583.0704 -420.7778 456413.6059 33.7052 28.3407 LDB: ============= START OF LOAD BALANCING ============== 15418.9 LDB: ============== END OF LOAD BALANCING =============== 15418.9 SMD 1931300 -16.5432 -4.41175 -13.2304 0 0 -244.76 PRESSURE: 1931300 -11241.1 143.538 238.242 143.538 -12045.2 140.972 247.722 138.547 -13226.8 GPRESSURE: 1931300 768.401 151.647 93.7639 -3.20293 262.201 86.22 374.853 -37.1455 -1332.63 PRESSAVG: 1931300 693.724 -6.67065 159.984 -6.67065 532.211 -31.1373 169.616 -30.3589 -1126.68 GPRESSAVG: 1931300 692.946 -17.9306 166.395 -12.5422 533.064 -36.6908 158.883 -30.9023 -1124.84 ENERGY: 1931300 6341.6861 12205.0886 4978.9065 248.8871 -113640.8430 1457.4115 2.3712 0.0000 35340.6897 -53065.8023 309.6331 -88406.4921 -52875.0212 309.8339 -12171.0076 -100.6748 456101.9077 33.0861 33.7241 LDB: ============= START OF LOAD BALANCING ============== 15421.2 LDB: TIME 15421.2 LOAD: AVG 1.50365 MAX 1.55653 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21962 LDB: TIME 15421.2 LOAD: AVG 1.50365 MAX 1.55653 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21962 LDB: ============== END OF LOAD BALANCING =============== 15421.2 SMD 1931400 -16.5263 -4.32599 -13.0352 0 0 -312.924 PRESSURE: 1931400 -10864.5 26.903 200.269 26.903 -11655.3 267.275 216.447 259.52 -13036.8 GPRESSURE: 1931400 1248.75 39.5531 286.567 -68.3852 908.88 111.504 191.061 16.9173 -827.714 PRESSAVG: 1931400 578.677 -23.6312 131.372 -23.6312 523.17 17.4945 142.275 17.4156 -1100.57 GPRESSAVG: 1931400 594.525 -18.1179 130.938 -18.4612 527.496 18.7671 142.992 24.55 -1104.65 ENERGY: 1931400 6444.7565 12204.2985 5028.8952 228.9277 -113557.2280 1402.6724 2.4453 0.0000 35214.2210 -53031.0113 308.5251 -88245.2324 -52849.0581 309.5209 -11852.1822 443.3042 455602.8791 0.4243 5.7894 SMD 1931500 -16.9524 -4.12167 -13.5035 0 0 -150.613 PRESSURE: 1931500 -11551.8 -218.951 -22.7317 -218.951 -12212.8 -12.0021 -7.31644 -20.3686 -13386.2 GPRESSURE: 1931500 566.263 -42.8719 171.965 1.60243 476.01 11.8463 97.0999 -95.6472 -1243.88 PRESSAVG: 1931500 735.522 6.83625 147.555 6.83625 489.571 -51.4166 164.802 -62.2365 -1232.77 GPRESSAVG: 1931500 730.454 9.57399 149.295 14.0769 482.811 -49.9564 157.007 -73.4602 -1225.84 ENERGY: 1931500 6392.3137 12207.2675 5013.3444 249.0206 -113401.1527 1238.9472 3.3427 0.0000 35239.0602 -53057.8564 308.7427 -88296.9166 -52865.7871 309.1204 -12383.5968 -67.2024 455790.9021 -2.5595 -4.1908 SMD 1931600 -17.3616 -4.5973 -13.8409 0 0 -33.722 PRESSURE: 1931600 -11101.8 213.798 574.481 213.798 -12091.9 181.491 581.381 178.246 -12846.3 GPRESSURE: 1931600 1105.41 155.778 385.368 174 682.209 47.8667 208.324 28.2811 -718.774 PRESSAVG: 1931600 648.931 8.71575 86.4582 8.71575 392.28 -41.3959 98.2921 -49.0393 -1076.45 GPRESSAVG: 1931600 643.189 5.33889 73.3053 -6.4149 394.695 -47.1518 107.082 -37.7151 -1076.96 ENERGY: 1931600 6418.1492 12216.0967 4993.6248 233.8835 -113363.2247 1336.3100 3.2618 0.0000 35114.5572 -53047.3416 307.6519 -88161.8988 -52864.4799 308.7152 -12013.3465 356.2820 455661.2129 -11.7465 -13.0239 SMD 1931700 -17.3556 -4.79174 -13.9386 0 0 -0.153316 PRESSURE: 1931700 -11186.6 -31.8521 69.063 -31.8521 -12193.7 -74.46 61.1489 -67.6835 -12975.7 GPRESSURE: 1931700 987.66 16.5671 -53.43 -87.1274 413.797 -234.54 -85.0082 60.737 -1237.14 PRESSAVG: 1931700 699.988 -21.604 147.933 -21.604 440.016 48.8088 146.306 49.5764 -1106.67 GPRESSAVG: 1931700 698.604 -18.9214 156.211 -16.255 430.569 53.4199 147.545 40.4242 -1103.37 ENERGY: 1931700 6343.1108 12226.4790 5014.0298 248.9776 -113377.3759 1364.0743 3.6542 0.0000 35126.8488 -53050.2013 307.7596 -88177.0501 -52865.5195 308.2740 -12118.6532 54.7717 457088.9073 11.1102 8.6025 SMD 1931800 -17.2174 -4.39144 -13.7142 0 0 -78.4534 PRESSURE: 1931800 -11545.9 480.387 -26.8441 480.387 -11847.9 23.5889 -13.9967 30.2489 -13058.1 GPRESSURE: 1931800 639.397 197.347 -21.9976 339.205 402.539 76.211 1.94129 182.997 -1191.25 PRESSAVG: 1931800 869.993 28.552 82.6719 28.552 279.931 -25.6639 84.4824 -20.6061 -1243.98 GPRESSAVG: 1931800 865.6 23.0283 87.7312 25.1672 284.629 -20.7999 89.4174 -13.2398 -1248.35 ENERGY: 1931800 6344.7905 12268.5462 5002.9245 264.4153 -113545.5043 1447.3631 4.2925 0.0000 35255.4610 -52957.7112 308.8864 -88213.1722 -52772.7926 308.8404 -12150.6113 -49.7709 457351.3723 -31.3532 -32.7085 SMD 1931900 -17.2786 -4.00646 -13.6971 0 0 -84.7274 PRESSURE: 1931900 -11617.2 -522.123 -217.894 -522.123 -11330.3 56.9332 -205.582 51.153 -12992.9 GPRESSURE: 1931900 628.798 -534.171 -48.996 -523.049 508.844 -37.8826 79.1441 26.4162 -1073.93 PRESSAVG: 1931900 808.868 -27.3001 51.7602 -27.3001 465.014 -20.6553 65.3486 -18.7012 -1164.67 GPRESSAVG: 1931900 811.473 -13.9453 52.4628 -26.1455 460.607 -23.7043 69.9467 -17.556 -1164.36 ENERGY: 1931900 6416.7890 12231.4288 5096.7806 244.9167 -113340.1403 1223.5987 3.0150 0.0000 35208.2319 -52915.3796 308.4726 -88123.6114 -52726.3945 309.1855 -11980.1345 21.2359 456666.7647 36.4027 35.9049 SMD 1932000 -17.025 -3.835 -14.0702 0 -0 44.5444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1932000 -11365 -68.7302 30.7126 -68.7302 -11445.7 377.034 36.4258 375.578 -13122 GPRESSURE: 1932000 703.631 -171.214 269.285 150.751 577.523 306.071 79.0632 73.3058 -1058.22 PRESSAVG: 1932000 776.822 -74.684 114.107 -74.684 450.575 14.5872 123.316 9.49101 -1254.9 GPRESSAVG: 1932000 773.687 -85.449 102.092 -64.4661 462.633 5.2283 119.472 3.66373 -1254.98 TIMING: 1932000 CPU: 15429.6, 0.0229285/step Wall: 15429.6, 0.0229285/step, 33.9278 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1932000 6401.2605 12252.3751 5007.3305 240.6880 -113420.7224 1407.3901 2.7922 0.0000 35198.5092 -52910.3768 308.3874 -88108.8860 -52722.0932 309.1655 -11977.5640 74.3096 456672.4058 -9.1686 -6.2203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1932000 WRITING COORDINATES TO DCD FILE AT STEP 1932000 WRITING COORDINATES TO RESTART FILE AT STEP 1932000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1932000 FINISHED WRITING RESTART VELOCITIES SMD 1932100 -17.48 -3.59848 -14.155 0 -0 73.6354 PRESSURE: 1932100 -11077.1 29.7668 93.7274 29.7668 -11473.1 -59.1861 96.5627 -48.8712 -13161.5 GPRESSURE: 1932100 878.204 206.798 303.177 -16.6392 726.125 -34.001 409.414 101.079 -983.879 PRESSAVG: 1932100 737.048 -13.445 139.128 -13.445 436.63 -27.0822 145.671 -21.3893 -1267.21 GPRESSAVG: 1932100 744.011 -11.5719 149.999 -15.6822 439.086 -19.9722 136.373 -17.3753 -1263.04 ENERGY: 1932100 6301.1294 12277.5665 5038.3549 240.7722 -113469.4898 1278.2189 1.5695 0.0000 35464.9300 -52866.9485 310.7217 -88331.8785 -52675.4907 309.2595 -11903.9427 206.8166 455784.2007 -31.1772 -26.6477 SMD 1932200 -17.5698 -3.82781 -14.1427 0 -0 69.0235 PRESSURE: 1932200 -11747 -206.282 123.928 -206.282 -11903.1 -174.533 128.382 -164.13 -13588.3 GPRESSURE: 1932200 808.741 -22.7369 226.724 -149.365 656.442 192.688 89.792 160.718 -1473.55 PRESSAVG: 1932200 614.219 9.77995 148.921 9.77995 438.711 33.7891 152.927 41.5235 -1161.67 GPRESSAVG: 1932200 620.722 12.5946 138.328 -2.22838 438.144 36.7817 152.716 37.6681 -1170.13 ENERGY: 1932200 6341.4433 12082.1810 5049.0982 239.7159 -113057.8148 952.5971 0.4485 0.0000 35445.2535 -52947.0772 310.5493 -88392.3307 -52753.0621 309.7471 -12412.8069 -2.7893 456918.5418 -36.2469 -37.0880 SMD 1932300 -17.0401 -3.77525 -14.0656 0 -0 41.8928 PRESSURE: 1932300 -11525.1 -94.4905 228.725 -94.4905 -12106.3 -149.639 229.268 -141.015 -13808.2 GPRESSURE: 1932300 858.774 -87.2117 67.7689 -130.783 396.838 -167.84 128.23 -143.436 -1473.52 PRESSAVG: 1932300 759.78 51.2131 140.546 51.2131 496.807 39.4856 145.251 45.9922 -1191.06 GPRESSAVG: 1932300 759.086 52.7721 144.622 50.6269 488.139 35.573 143.004 42.5793 -1187.79 ENERGY: 1932300 6415.0462 12176.7585 5004.3365 234.7581 -113450.9460 1247.6090 0.5692 0.0000 35432.3260 -52939.5425 310.4360 -88371.8686 -52755.2468 309.5200 -12479.8522 -72.6346 455729.4963 21.8438 19.8128 SMD 1932400 -16.7989 -3.64967 -14.4324 0 -0 168.966 PRESSURE: 1932400 -11546.4 29.2647 97.2112 29.2647 -12362.9 213.543 94.575 222.533 -13767.2 GPRESSURE: 1932400 288.761 42.9145 -60.1828 82.0186 89.9592 158.769 204.408 213.594 -1567.9 PRESSAVG: 1932400 667.231 -173.406 111.82 -173.406 414.337 10.8339 110.404 21.2026 -1081.7 GPRESSAVG: 1932400 654.053 -177.094 113.303 -165.284 418.695 10.2353 117.926 18.5981 -1083.52 ENERGY: 1932400 6374.2266 12240.1959 4984.9071 270.2549 -113000.0047 983.1971 1.4576 0.0000 35288.7682 -52856.9974 309.1782 -88145.7655 -52669.9452 310.1773 -12558.8489 -396.3935 456623.1101 -0.0432 -3.5920 SMD 1932500 -16.8552 -3.7354 -14.6202 0 -0 233.87 PRESSURE: 1932500 -10873.5 134.982 -33.3743 134.982 -11585.8 34.3493 -40.4401 52.0167 -13558.9 GPRESSURE: 1932500 1119.01 304.253 82.5473 121.01 455.354 30.9137 31.2101 283.296 -1194.17 PRESSAVG: 1932500 690.56 -69.6443 56.096 -69.6443 465.75 120.788 49.515 138.685 -1215 GPRESSAVG: 1932500 687.471 -73.4829 55.7449 -58.1474 465.353 123.375 53.7554 149.556 -1210.94 ENERGY: 1932500 6422.9780 12082.6682 5073.8282 263.3052 -113436.9541 1295.7436 2.9814 0.0000 35411.5101 -52883.9395 310.2536 -88295.4496 -52704.8183 310.0272 -12006.0961 126.7317 454974.5080 -19.5618 -19.3710 SMD 1932600 -16.8356 -3.76025 -14.3784 0 -0 149.519 PRESSURE: 1932600 -11270.2 35.2612 -85.9991 35.2612 -11789 89.6499 -85.0318 97.3125 -13581.1 GPRESSURE: 1932600 986.77 -99.1668 113.061 49.0686 547.295 145.002 120.09 -62.702 -1407.98 PRESSAVG: 1932600 819.787 84.1297 110.933 84.1297 580.037 -29.1974 109.685 -22.6986 -1407.29 GPRESSAVG: 1932600 829.923 84.6623 109.301 67.2463 574.411 -28.1235 101.395 -31.8092 -1411 ENERGY: 1932600 6489.3897 12224.0161 4961.5376 260.7890 -113417.3400 1330.0781 0.8464 0.0000 35223.9362 -52926.7470 308.6102 -88150.6832 -52741.6867 310.2358 -12213.4220 42.0277 455047.8984 -2.4901 -2.2222 SMD 1932700 -17.0716 -3.86925 -13.9696 0 -0 7.16819 PRESSURE: 1932700 -11360.9 -61.0318 -324.647 -61.0318 -11116.4 -44.2106 -320.215 -43.3394 -13556 GPRESSURE: 1932700 696.595 -168.776 -253.976 -117.415 925.799 24.2271 -2.70191 116.854 -1534.62 PRESSAVG: 1932700 698.248 2.91394 71.004 2.91394 633.934 3.88665 72.541 6.40009 -1443.81 GPRESSAVG: 1932700 707.397 -0.00970175 74.6802 6.40248 628.024 -4.04278 79.5424 4.18819 -1437.86 ENERGY: 1932700 6468.1938 12293.8147 4906.3319 234.9301 -113086.6566 1136.2384 1.4073 0.0000 35086.6154 -52959.1250 307.4071 -88045.7404 -52779.7216 309.4172 -12011.1062 29.2595 456141.3718 -37.2107 -34.1455 SMD 1932800 -17.5776 -4.67675 -13.8623 0 0 -30.4645 PRESSURE: 1932800 -11250 354.277 68.1067 354.277 -11619 0.445211 76.8315 3.05664 -13503.1 GPRESSURE: 1932800 840.595 215.622 128.423 196.679 566.236 48.124 87.5242 14.788 -1359.84 PRESSAVG: 1932800 713.462 54.4618 94.7546 54.4618 670.591 46.7465 101.054 51.8657 -1376.35 GPRESSAVG: 1932800 704.758 62.8885 91.9744 54.3579 681.515 45.7668 90.9807 63.7033 -1375.07 ENERGY: 1932800 6329.4423 12308.4835 4977.5335 250.3468 -113243.3727 1190.7581 2.4593 0.0000 35186.3084 -52998.0408 308.2806 -88184.3492 -52814.1893 308.9941 -12124.0204 15.6628 456077.5260 2.5688 3.7351 SMD 1932900 -17.534 -4.47117 -13.7822 0 0 -58.6331 PRESSURE: 1932900 -11637.6 156.442 240.207 156.442 -12085.9 306.866 252.669 310.311 -14106 GPRESSURE: 1932900 699.935 33.3379 291.536 225.251 413.951 314.032 192.228 293.809 -1667.97 PRESSAVG: 1932900 801.695 15.7487 118.555 15.7487 562.784 74.3949 128.888 76.1103 -1283.57 GPRESSAVG: 1932900 800.342 17.0092 113.649 6.25036 563.577 84.0808 136.526 67.7223 -1277.85 ENERGY: 1932900 6380.2785 12260.6212 4984.9727 249.8877 -113338.2617 1062.1730 2.0482 0.0000 35422.2944 -52975.9859 310.3481 -88398.2803 -52791.6029 308.9289 -12609.8278 -184.6959 456202.6216 26.9698 28.6899 SMD 1933000 -17.3425 -4.34409 -13.6342 0 0 -110.415 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1933000 -11509 -6.32747 476.376 -6.32747 -11387.9 276.984 491.503 275.877 -12781.2 GPRESSURE: 1933000 898.776 106.519 455.532 160.159 883.415 308.915 261.712 341.88 -758.14 PRESSAVG: 1933000 792.879 -45.9075 208.38 -45.9075 591.077 75.0428 222.704 76.5379 -1431.07 GPRESSAVG: 1933000 793.658 -48.4705 219.724 -29.8284 598.44 71.5808 212.577 76.1527 -1437.6 TIMING: 1933000 CPU: 15452.6, 0.023042/step Wall: 15452.6, 0.023042/step, 34.0894 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1933000 6362.9578 12134.4947 5019.6386 258.8388 -113527.9587 1434.9673 1.7568 0.0000 35271.7105 -53043.5942 309.0288 -88315.3047 -52859.6550 309.8172 -11892.6797 341.3503 455280.2497 -15.7053 -15.1687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1933000 WRITING COORDINATES TO DCD FILE AT STEP 1933000 WRITING COORDINATES TO RESTART FILE AT STEP 1933000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1933000 FINISHED WRITING RESTART VELOCITIES SMD 1933100 -16.8013 -4.17502 -13.3928 0 0 -194.603 PRESSURE: 1933100 -11261.3 -146.813 199.559 -146.813 -11228 -5.38063 220.57 -20.9082 -13781.9 GPRESSURE: 1933100 920.205 -135.958 119.045 -3.57339 608.299 -25.0822 92.8158 -61.6965 -1436.49 PRESSAVG: 1933100 715.106 -67.103 235.862 -67.103 593.128 77.454 254.843 69.5495 -1256.38 GPRESSAVG: 1933100 715.609 -73.0982 227.697 -69.7868 577.228 80.655 256.435 70.5834 -1257.36 ENERGY: 1933100 6400.3467 12047.5789 4980.4119 245.9238 -113262.7701 1391.8783 2.1019 0.0000 35197.8390 -52996.6896 308.3816 -88194.5286 -52815.4389 309.0954 -12090.3911 30.6703 456995.0666 17.2862 11.8245 SMD 1933200 -17.1302 -4.4722 -13.3606 0 0 -206.154 PRESSURE: 1933200 -11368.3 -105.495 282.897 -105.495 -11032.8 111.324 307.214 99.4068 -13456.3 GPRESSURE: 1933200 1057.77 224.243 313.428 137.261 1019.58 -40.2006 211.148 -14.6589 -1133.68 PRESSAVG: 1933200 810.506 -35.176 118.024 -35.176 591.621 102.199 142.45 89.1367 -1438.42 GPRESSAVG: 1933200 813.354 -32.7521 123.597 -41.3192 593.434 99.1677 150.945 96.118 -1429.21 ENERGY: 1933200 6292.8100 12225.6852 5017.5899 257.0930 -113249.6490 1426.5018 4.5239 0.0000 35096.4315 -52929.0136 307.4931 -88025.4451 -52742.7919 308.3212 -11952.4720 314.5566 456504.4979 -12.0964 -7.4752 SMD 1933300 -17.5997 -4.52661 -13.4771 0 0 -166.007 PRESSURE: 1933300 -11446.8 -64.7137 252.374 -64.7137 -12201.6 -120.876 268.445 -121.778 -13502.1 GPRESSURE: 1933300 736.308 -95.803 286.659 -138.848 307.425 91.1395 79.9612 -28.55 -1346.07 PRESSAVG: 1933300 802.47 -1.77021 144.98 -1.77021 534.391 122.892 165.771 116.364 -1315.96 GPRESSAVG: 1933300 800.268 -4.56383 145.72 -8.85166 544.265 122.536 152.216 106.04 -1329.75 ENERGY: 1933300 6401.9855 12262.7575 4998.5383 267.1887 -113298.8741 1192.6425 2.7345 0.0000 35225.7842 -52947.2429 308.6264 -88173.0271 -52758.8101 308.5782 -12383.5114 -100.7792 455722.8337 6.9682 4.9285 SMD 1933400 -17.4693 -4.48493 -13.2447 0 0 -247.095 PRESSURE: 1933400 -11236.5 480.817 79.0635 480.817 -11385.1 50.0324 94.3401 55.3122 -13312.4 GPRESSURE: 1933400 1019.49 85.0849 148.555 126.669 1059.87 47.1284 96.7036 55.6399 -1122.15 PRESSAVG: 1933400 675.078 39.6497 139.266 39.6497 653.323 -49.2319 154.583 -48.0313 -1283.82 GPRESSAVG: 1933400 668.26 35.5378 136.213 36.9823 648.607 -49.1883 163.919 -46.0124 -1284.16 ENERGY: 1933400 6415.7494 12163.5500 5043.9117 254.5234 -113230.0118 1133.8765 3.5573 0.0000 35235.5887 -52979.2548 308.7123 -88214.8435 -52798.0931 309.4594 -11977.9821 319.0687 456406.9242 14.8617 10.9016 SMD 1933500 -16.7548 -4.39268 -13.3734 0 0 -202.743 PRESSURE: 1933500 -12124.6 485.817 230.008 485.817 -11876.7 -141.943 247.707 -146.048 -14197.3 GPRESSURE: 1933500 108.928 222.39 190.577 281.857 343.555 -231.092 182.888 -89.2707 -2080.59 PRESSAVG: 1933500 749.037 100.455 72.9284 100.455 686.038 16.8289 89.7215 14.4676 -1382.14 GPRESSAVG: 1933500 750.405 99.6468 71.6186 111.789 683.487 7.09789 89.866 12.5459 -1381.92 ENERGY: 1933500 6421.5726 12207.2991 5015.4375 242.6249 -113373.7241 1172.1317 2.9617 0.0000 35380.0257 -52931.6709 309.9778 -88311.6965 -52746.4121 309.2053 -12732.8408 -542.7040 457132.5211 17.6444 17.3238 SMD 1933600 -16.9302 -4.33284 -13.2392 0 0 -249.703 PRESSURE: 1933600 -10967.5 -161.8 19.7598 -161.8 -11116.1 357.92 44.9503 352.873 -13212.8 GPRESSURE: 1933600 811.665 -112.585 139.895 -237.693 671.462 14.3556 253.764 71.1048 -1459.65 PRESSAVG: 1933600 791.697 66.6333 105.419 66.6333 663.878 16.5174 123.222 11.0387 -1465.33 GPRESSAVG: 1933600 795.657 93.2357 101.211 61.4446 646.809 21.3069 128.626 12.7269 -1461.66 ENERGY: 1933600 6340.8297 12263.3574 5089.2400 253.3062 -113293.3673 1301.8224 3.2420 0.0000 35133.1738 -52908.3958 307.8150 -88041.5695 -52721.4377 308.9063 -11765.4744 7.8271 457636.5520 -3.2501 -6.3969 SMD 1933700 -17.4895 -4.23461 -13.4996 0 0 -159.609 PRESSURE: 1933700 -11184.1 176.055 3.45554 176.055 -12029 69.4086 27.0346 62.7715 -13543.3 GPRESSURE: 1933700 653.573 163.619 37.8475 5.3664 264.497 -143.352 103.219 -69.9168 -1578.55 PRESSAVG: 1933700 745.155 113.706 147.309 113.706 474.418 -85.5427 174.749 -90.1603 -1302.53 GPRESSAVG: 1933700 751.917 108.764 153.011 122.092 488.223 -79.8711 164.51 -88.1412 -1309.75 ENERGY: 1933700 6346.2711 12253.8032 5007.4089 249.8264 -113255.6122 1214.6902 3.8606 0.0000 35334.4053 -52845.3466 309.5781 -88179.7518 -52651.1078 309.4213 -12252.1581 -220.1589 456545.7790 -27.6507 -23.2037 SMD 1933800 -17.5293 -4.54465 -13.9517 0 0 -2.87661 PRESSURE: 1933800 -10703.9 -169.028 274.968 -169.028 -11442.5 65.3117 296.938 54.9121 -13294.5 GPRESSURE: 1933800 800.577 -36.218 -26.7465 -52.07 536.616 28.5112 157.281 -94.0475 -1329.66 PRESSAVG: 1933800 749.922 -2.01427 135.464 -2.01427 537.159 -100.912 158.706 -108.945 -1374.09 GPRESSAVG: 1933800 745.868 -18.3975 130.495 -9.86924 535.965 -99.3796 165.751 -114.792 -1358.66 ENERGY: 1933800 6452.7773 12313.0373 4942.3931 231.7668 -113373.0541 1309.1374 3.4339 0.0000 35229.3063 -52891.2020 308.6573 -88120.5083 -52705.9271 309.3687 -11813.5928 2.5099 456060.1636 -29.0021 -25.6098 SMD 1933900 -17.5563 -4.73411 -14.2911 0 -0 114.677 PRESSURE: 1933900 -11402.2 -289.917 -72.9187 -289.917 -11636.4 24.0251 -59.6724 12.0162 -13074 GPRESSURE: 1933900 542.523 -43.7152 -179.369 -57.1719 211.526 88.0234 -50.8786 -184.926 -1123.27 PRESSAVG: 1933900 691.07 -39.9005 97.2024 -39.9005 580.752 -8.10028 111.16 -22.9501 -1214.91 GPRESSAVG: 1933900 696.829 -19.4055 92.7264 -47.5107 583.972 -4.63328 107.555 -17.854 -1221.8 ENERGY: 1933900 6376.9829 12202.6058 5004.8490 265.4762 -113096.4638 1281.9246 2.7763 0.0000 35084.9747 -52876.8742 307.3927 -87961.8489 -52692.2900 309.2909 -12037.5155 -123.0744 456949.4134 18.9704 19.6662 SMD 1934000 -17.4705 -5.03677 -14.6852 0 -0 251.241 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1934000 -11947.6 53.5522 79.0015 53.5522 -11823.2 -321.826 89.546 -331.321 -13774.8 GPRESSURE: 1934000 362.786 136.893 206.839 70.737 153.464 -138.613 67.6509 -366.323 -1779.69 PRESSAVG: 1934000 663.354 23.3625 99.6802 23.3625 546.572 -166.887 112.134 -175.094 -1267.37 GPRESSAVG: 1934000 664.398 14.9396 103.193 30.8254 547.574 -176.859 119.378 -173.717 -1262.6 TIMING: 1934000 CPU: 15475.7, 0.0231299/step Wall: 15475.7, 0.0231299/step, 34.213 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1934000 6433.3275 12320.8606 5033.4192 255.1539 -113352.4976 1226.2362 2.2539 0.0000 35207.0494 -52874.1970 308.4623 -88081.2463 -52691.9831 308.9527 -12515.1886 -421.1456 456705.3786 -19.1481 -16.8758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1934000 WRITING COORDINATES TO DCD FILE AT STEP 1934000 WRITING COORDINATES TO RESTART FILE AT STEP 1934000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1934000 FINISHED WRITING RESTART VELOCITIES SMD 1934100 -17.8603 -5.43858 -14.6359 0 -0 233.756 PRESSURE: 1934100 -12030.5 255.069 289.439 255.069 -11489.8 -226.763 300.287 -226.313 -13256.7 GPRESSURE: 1934100 540.324 228.361 208.983 72.5542 957.601 -69.1883 147.558 -85.2907 -934.852 PRESSAVG: 1934100 686.679 -36.7207 167.798 -36.7207 590.275 -126.858 180.381 -127.96 -1244.12 GPRESSAVG: 1934100 689.487 -42.8704 176.02 -33.9762 589.738 -125.057 165.762 -134.529 -1246.85 ENERGY: 1934100 6347.5486 12191.4426 5059.6948 253.8731 -113439.2621 1364.2448 2.2413 0.0000 35241.8842 -52978.3327 308.7675 -88220.2169 -52793.7152 309.1382 -12259.0092 187.6909 455865.8031 10.9447 10.7902 SMD 1934200 -18.1145 -5.14946 -14.3957 0 -0 149.978 PRESSURE: 1934200 -11932.6 204.822 438.966 204.822 -11806.9 -110.133 454.556 -114.702 -13717.9 GPRESSURE: 1934200 535.655 139.63 266.979 63.5442 600.475 54.0382 273.047 -0.649618 -1379.14 PRESSAVG: 1934200 663.687 26.2356 116.231 26.2356 670.406 24.8659 130.267 22.6335 -1343.24 GPRESSAVG: 1934200 649.796 28.9953 108.916 18.5938 666.909 31.3591 135.713 25.113 -1345.64 ENERGY: 1934200 6318.9816 12271.5084 5018.6415 245.6319 -113130.7799 1084.3782 3.3026 0.0000 35219.2309 -52969.1049 308.5690 -88188.3358 -52783.8832 309.5466 -12485.7762 -81.0023 456753.7137 -3.0483 -9.6437 SMD 1934300 -18.1866 -4.69959 -13.9487 0 0 -5.64883 PRESSURE: 1934300 -11705.4 82.322 407.775 82.322 -12189.7 118.853 427.719 114.326 -13384.6 GPRESSURE: 1934300 573.46 52.9622 182.771 30.3623 -29.9397 115.319 233.045 35.0099 -1471.72 PRESSAVG: 1934300 612.274 42.0282 76.3325 42.0282 582.966 -39.6687 91.5723 -42.0466 -1183.49 GPRESSAVG: 1934300 612.954 45.8894 75.0155 47.2241 587.075 -49.5147 105.532 -46.3664 -1187.79 ENERGY: 1934300 6480.9521 12122.8657 4964.3128 223.7503 -113045.6503 1038.7825 2.0146 0.0000 35269.0160 -52943.9563 309.0052 -88212.9723 -52757.7328 308.9711 -12426.5547 -309.4004 457749.2510 3.9156 4.0791 SMD 1934400 -17.4787 -4.77027 -13.996 0 -0 10.4245 PRESSURE: 1934400 -11987.6 143.983 203.322 143.983 -11567.5 38.6816 218.791 44.6842 -12877 GPRESSURE: 1934400 375.375 -91.655 167.62 -1.00228 351.971 -160.335 82.9524 -37.711 -1052.37 PRESSAVG: 1934400 599.521 51.8593 114.48 51.8593 576.684 3.42864 134.779 6.16992 -1174.53 GPRESSAVG: 1934400 604.614 46.1161 124.248 56.805 568.971 6.39674 128.264 -1.92507 -1167.12 ENERGY: 1934400 6401.5041 12204.0586 5013.1068 262.8258 -113607.2605 1400.3716 1.9818 0.0000 35312.7074 -53010.7043 309.3880 -88323.4117 -52827.7551 309.6338 -12144.0357 -108.3420 457364.5763 0.5592 2.1542 SMD 1934500 -16.8391 -4.60757 -14.2657 0 -0 103.782 PRESSURE: 1934500 -11507.5 -451.27 2.5364 -451.27 -11258.2 235.64 5.21049 241.014 -12962 GPRESSURE: 1934500 880.091 -34.7286 62.6483 -220.516 1007.38 66.0137 77.6265 134.424 -865.917 PRESSAVG: 1934500 567.921 1.99584 151.047 1.99584 592.508 -43.253 158.667 -33.1189 -1255.17 GPRESSAVG: 1934500 564.109 -6.16383 145.584 6.91805 601.686 -38.0427 161.489 -30.5846 -1256.51 ENERGY: 1934500 6434.8910 12190.5037 5026.9997 236.6440 -113334.7293 1307.1922 2.4715 0.0000 35020.4735 -53115.5537 306.8276 -88136.0272 -52936.1482 308.3343 -11909.2090 340.5172 457074.6777 -31.5789 -30.2396 SMD 1934600 -17.0632 -4.00267 -14.0196 0 -0 17.9119 PRESSURE: 1934600 -10946.2 -81.3172 -184.905 -81.3172 -11339.1 30.4705 -178.91 31.9997 -13404.2 GPRESSURE: 1934600 990.155 47.1321 -126.144 44.7267 982.779 -77.892 -178.558 -41.6959 -1235.61 PRESSAVG: 1934600 587.709 -101.2 -14.4938 -101.2 638.111 -79.7242 -11.4515 -78.4619 -1187.33 GPRESSAVG: 1934600 584.622 -95.803 -11.6494 -108.435 636.436 -73.3752 -16.5389 -67.6905 -1185.57 ENERGY: 1934600 6447.2768 12141.1766 5041.2277 231.1421 -113817.7546 1642.7261 2.2299 0.0000 35152.2337 -53159.7416 307.9820 -88311.9753 -52975.5422 308.5530 -11896.4952 245.7744 456678.5547 12.8297 11.8283 SMD 1934700 -17.3763 -3.88248 -13.4554 0 0 -178.41 PRESSURE: 1934700 -11814.6 -104.882 -281.21 -104.882 -11443.8 -153.031 -269.814 -154.53 -13189 GPRESSURE: 1934700 377.577 -305.623 -21.8482 -115.906 577.611 -67.6005 -15.8918 -141.947 -1104.88 PRESSAVG: 1934700 617.526 -33.4215 172.056 -33.4215 679.25 -29.9994 180.025 -28.2395 -1339.74 GPRESSAVG: 1934700 621.995 -28.6034 169.467 -32.6603 681.933 -37.0529 173.14 -32.8277 -1342.02 ENERGY: 1934700 6392.6995 12227.2801 5027.5382 234.0316 -113304.3489 1162.9134 1.6694 0.0000 35117.9875 -53140.2293 307.6820 -88258.2167 -52956.6471 308.2272 -12149.1388 -49.8968 456849.9284 -14.3208 -12.6986 SMD 1934800 -17.3199 -4.39544 -13.3478 0 0 -216.144 PRESSURE: 1934800 -11729.8 259.735 251.522 259.735 -12165 163.277 261.026 162.88 -13022.8 GPRESSURE: 1934800 591.131 44.5757 320.26 438.634 273.934 -92.0457 17.0324 -124.892 -1241.63 PRESSAVG: 1934800 667.61 97.8633 -0.418169 97.8633 667.27 24.7057 10.9241 24.2542 -1319.72 GPRESSAVG: 1934800 669.293 87.0277 -1.44215 95.4363 664.43 19.8889 15.7251 18.3733 -1314.93 ENERGY: 1934800 6345.9551 12131.0550 5046.0509 260.1598 -113361.1880 1063.3686 2.4291 0.0000 35336.8414 -53175.3279 309.5994 -88512.1694 -52985.3345 308.3739 -12305.8932 -125.5213 455682.4264 5.0533 6.2643 SMD 1934900 -17.0875 -4.81973 -13.8447 0 0 -43.886 PRESSURE: 1934900 -11391.3 276.863 -131.184 276.863 -11871.2 173.141 -117.544 172.87 -13371.1 GPRESSURE: 1934900 1043.72 397.507 34.3805 156.792 817.105 90.7942 -27.7516 -30.3635 -833.414 PRESSAVG: 1934900 606.156 27.1953 69.9097 27.1953 615.816 -5.01338 80.3911 -3.90978 -1271.27 GPRESSAVG: 1934900 605.31 42.2118 82.3398 23.3399 620.447 2.96495 81.6539 7.78319 -1277.72 ENERGY: 1934900 6327.4859 12209.2731 5029.3468 243.9261 -113904.2084 1509.7098 1.8181 0.0000 35288.7807 -53293.8679 309.1783 -88582.6486 -53101.8741 308.2217 -12211.2036 342.4704 453528.9646 -16.4314 -17.3201 SMD 1935000 -17.1615 -4.94863 -13.8248 0 0 -51.1225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1935000 WRITING COORDINATES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1935000 -11669 13.654 -167.351 13.654 -11388.8 140.206 -155.226 151.151 -13985.1 GPRESSURE: 1935000 705.386 85.9763 53.6243 100.307 874.515 202.311 -22.6351 -8.32542 -1476.18 PRESSAVG: 1935000 772.217 58.8667 44.0041 58.8667 761.254 -36.8106 58.2572 -30.4626 -1418.09 GPRESSAVG: 1935000 767.595 57.3217 35.8798 60.8461 751.197 -41.6363 49.1601 -38.1524 -1406.15 TIMING: 1935000 CPU: 15498.6, 0.0228691/step Wall: 15498.6, 0.0228691/step, 33.8208 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1935000 6439.0428 12276.3906 4971.9963 232.2117 -113728.9617 1198.2456 1.8595 0.0000 35264.0287 -53345.1867 308.9615 -88609.2154 -53157.2645 308.6114 -12347.6572 34.5720 454156.8140 38.4592 37.5469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1935000 SMD 1935100 -17.5571 -4.87302 -13.9715 0 0 -0.528323 PRESSURE: 1935100 -12061.7 -208.345 -106.315 -208.345 -11585.4 -231.52 -97.6095 -218.437 -13795.4 GPRESSURE: 1935100 410.875 -13.3431 -0.440837 29.0783 559.55 -210.061 79.925 -168.964 -1494.08 PRESSAVG: 1935100 636.325 57.5566 -17.4771 57.5566 608.634 -6.90169 -6.10942 4.69749 -1257.62 GPRESSAVG: 1935100 642.42 55.406 -22.7815 62.054 608.066 -3.34521 3.46765 8.22359 -1262.37 ENERGY: 1935100 6284.2387 12212.7404 5062.3986 251.2013 -113378.0465 1195.9450 1.5184 0.0000 35067.1372 -53302.8668 307.2364 -88370.0040 -53120.2464 307.8164 -12480.8152 -174.5516 455433.3676 -4.2191 -3.9621 SMD 1935200 -17.3044 -4.60298 -13.9855 0 -0 3.98452 PRESSURE: 1935200 -11856.5 -95.0578 -275.173 -95.0578 -11014.7 -113.939 -268.636 -109.726 -13252 GPRESSURE: 1935200 614.899 109.079 -100.527 -37.6686 1099.5 -173.312 -37.7967 -10.8145 -862.566 PRESSAVG: 1935200 461.703 -32.5065 -51.3921 -32.5065 749.735 -69.6789 -45.8773 -62.589 -1221.87 GPRESSAVG: 1935200 467.094 -41.1604 -49.3481 -38.5753 747.441 -65.1467 -48.6868 -65.5219 -1229.7 ENERGY: 1935200 6363.0190 12227.6927 5014.3939 260.5813 -113343.3421 1084.9892 0.3876 0.0000 35129.5871 -53262.6913 307.7836 -88392.2784 -53080.3961 308.1010 -12041.0665 283.9432 455174.7294 -3.4767 -5.0545 LDB: ============= START OF LOAD BALANCING ============== 15510.9 LDB: ============== END OF LOAD BALANCING =============== 15510.9 SMD 1935300 -16.7725 -4.55784 -13.6911 0 0 -98.6154 PRESSURE: 1935300 -11670 -292.544 -40.2832 -292.544 -11924.8 -176.779 -34.1185 -165.605 -13562.9 GPRESSURE: 1935300 347.513 -198.729 35.1409 -84.2251 329.024 -66.9974 45.0928 -49.6915 -1256.2 PRESSAVG: 1935300 654.85 47.5115 72.3089 47.5115 648.652 -102.341 78.2637 -93.2883 -1244.13 GPRESSAVG: 1935300 636.866 48.6372 74.9947 46.5707 653.568 -106.38 83.049 -78.4323 -1240.82 ENERGY: 1935300 6413.4834 12157.2657 4975.1534 248.3318 -113247.9936 1050.2943 0.4983 0.0000 35030.4827 -53372.4840 306.9153 -88402.9666 -53189.9990 308.0271 -12385.9117 -193.2210 454688.4958 19.7903 16.5371 LDB: ============= START OF LOAD BALANCING ============== 15513.2 LDB: TIME 15513.2 LOAD: AVG 1.50418 MAX 1.55113 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21838 LDB: TIME 15513.2 LOAD: AVG 1.50418 MAX 1.55113 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21838 LDB: ============== END OF LOAD BALANCING =============== 15513.2 SMD 1935400 -16.5748 -4.50478 -13.4913 0 0 -168.383 PRESSURE: 1935400 -11758.6 222.181 -139.843 222.181 -11139.3 308.32 -120.692 316.678 -13353.5 GPRESSURE: 1935400 431.471 199.311 -110.241 282.892 705.897 269.185 -41.447 314.164 -1512.26 PRESSAVG: 1935400 611.751 67.8233 43.4611 67.8233 654.564 -51.24 54.4336 -43.6708 -1202.57 GPRESSAVG: 1935400 610.186 67.7252 45.4835 69.0618 655.218 -49.664 54.7343 -50.3155 -1203.2 ENERGY: 1935400 6369.4914 12131.2867 5046.2820 252.4039 -113148.4275 1018.5335 2.2668 0.0000 34942.8701 -53385.2931 306.1477 -88328.1632 -53194.2737 307.6853 -12083.8097 -124.9630 456148.2234 21.2472 20.7334 SMD 1935500 -16.5383 -4.82425 -13.1788 0 0 -277.288 PRESSURE: 1935500 -11239.5 -25.6756 152.155 -25.6756 -11196.9 145.849 165.876 153.092 -13251.7 GPRESSURE: 1935500 960.192 -102.546 234.118 -10.924 709.061 240.352 410.856 304.09 -1149.82 PRESSAVG: 1935500 771.26 82.295 23.3079 82.295 562.014 -32.4856 38.4256 -21.9695 -1320.62 GPRESSAVG: 1935500 781.282 83.344 19.9522 86.7597 558.428 -31.7816 39.2441 -32.7366 -1318.76 ENERGY: 1935500 6334.7039 12120.6029 5069.9895 226.7654 -113566.7829 1381.4084 1.9056 0.0000 34990.4682 -53440.9391 306.5647 -88431.4073 -53257.4753 307.4385 -11896.0693 173.1455 456098.7445 4.2188 6.9820 SMD 1935600 -16.7765 -5.03637 -13.5099 0 0 -162.615 PRESSURE: 1935600 -11629.9 101.996 -447.881 101.996 -11625.8 -332.345 -437.529 -325.691 -13383.3 GPRESSURE: 1935600 499.435 39.0222 -351.105 117.016 368.328 10.8193 -399.094 -36.0945 -1296.5 PRESSAVG: 1935600 692.651 123.095 135.071 123.095 554.913 -15.5084 144.934 -7.43317 -1201.64 GPRESSAVG: 1935600 689.055 126.955 134.535 128.186 556.301 -14.23 133.278 1.6321 -1203.75 ENERGY: 1935600 6389.0838 12202.9046 5061.3827 225.8012 -113255.1721 1129.3455 1.3390 0.0000 34841.1013 -53404.2139 305.2561 -88245.3152 -53212.5677 306.9301 -12213.0141 -142.9114 456428.1781 15.3081 13.8684 SMD 1935700 -16.9577 -4.96464 -13.7479 0 0 -80.2891 PRESSURE: 1935700 -11465.2 322.85 -181.696 322.85 -11888.4 -15.4732 -178.118 -4.61519 -13465.1 GPRESSURE: 1935700 556.266 201.478 -185.785 184.008 376.186 160.517 -7.15354 174.956 -1339.25 PRESSAVG: 1935700 686.564 37.5598 40.5703 37.5598 541.692 -113.115 47.716 -106.812 -1136.02 GPRESSAVG: 1935700 690.615 34.6509 40.561 35.4881 544.089 -118.442 64.3772 -109.901 -1129.85 ENERGY: 1935700 6382.9074 12165.3257 5087.6173 229.0260 -113636.7041 1342.8164 1.5655 0.0000 34999.3885 -53428.0572 306.6429 -88427.4457 -53250.0283 307.5683 -12272.9253 -135.5989 455857.2242 30.7449 34.9526 SMD 1935800 -17.3947 -4.94016 -13.7553 0 0 -78.0722 PRESSURE: 1935800 -11630.5 -160.55 73.2953 -160.55 -12197.2 -219.694 77.2364 -214.834 -13021 GPRESSURE: 1935800 395.922 4.78618 -176.75 -216.39 447.551 -141.77 -167.393 -55.9599 -727.429 PRESSAVG: 1935800 569.286 18.2274 33.6045 18.2274 466.742 -67.6905 38.845 -58.5566 -1085.28 GPRESSAVG: 1935800 574.171 29.6461 37.9645 16.5629 477.687 -71.89 33.4412 -57.2253 -1092.48 ENERGY: 1935800 6372.3786 12109.3547 5032.7050 251.1818 -113982.5196 1515.8568 1.4466 0.0000 35180.2609 -53519.3353 308.2276 -88699.5962 -53336.2387 307.7016 -12282.9118 38.6809 455460.0194 -16.4173 -13.5400 SMD 1935900 -17.2965 -4.64414 -14.0344 0 -0 18.5627 PRESSURE: 1935900 -12172.1 -353.327 52.6551 -353.327 -11698.3 -130.564 52.4397 -120.12 -13232.7 GPRESSURE: 1935900 178.577 -163.865 70.1939 -133.065 390.496 -217.333 -60.4062 -81.2492 -1314.7 PRESSAVG: 1935900 696.989 71.0469 32.6767 71.0469 517.454 -86.5016 36.3346 -74.9617 -1180.46 GPRESSAVG: 1935900 690.477 65.9722 26.8031 74.3981 504.668 -79.2017 35.1783 -87.7279 -1182.97 ENERGY: 1935900 6395.3659 12303.3117 5089.4631 256.5342 -113264.7228 1151.6191 1.1284 0.0000 34768.8799 -53298.4206 304.6233 -88067.3005 -53115.8193 307.3330 -12367.7063 -248.5431 457156.2409 11.3273 4.0590 SMD 1936000 -17.3086 -4.72475 -13.5179 0 0 -161.209 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1936000 -11889.1 -105.653 -27.3494 -105.653 -11954.8 -266.124 -19.7851 -264.793 -13222.9 GPRESSURE: 1936000 544.855 164.483 31.7335 -72.0789 450.057 84.6578 -115.969 -98.1443 -1340.05 PRESSAVG: 1936000 664.777 29.8784 171.708 29.8784 514.745 -55.1994 175.392 -51.8517 -1237.4 GPRESSAVG: 1936000 666.566 33.5882 160.291 27.5129 517.332 -55.223 177.982 -48.2486 -1236.33 TIMING: 1936000 CPU: 15521.6, 0.0229887/step Wall: 15521.6, 0.0229887/step, 33.9914 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1936000 6393.3282 12107.8142 5064.6259 246.8298 -113850.9652 1501.1285 1.6838 0.0000 35189.7343 -53345.8206 308.3106 -88535.5548 -53159.0157 307.9918 -12355.6226 -115.0462 455618.5826 -19.2918 -17.4766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1936000 WRITING COORDINATES TO DCD FILE AT STEP 1936000 WRITING COORDINATES TO RESTART FILE AT STEP 1936000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1936000 FINISHED WRITING RESTART VELOCITIES SMD 1936100 -17.4313 -4.50763 -13.468 0 0 -178.92 PRESSURE: 1936100 -11090.9 -128.447 -104.22 -128.447 -11435.8 -320.682 -95.3886 -321.352 -13072.5 GPRESSURE: 1936100 802.162 37.8234 46.3966 -74.4222 810.1 -48.9255 -252.763 -103.823 -989.751 PRESSAVG: 1936100 614.532 -60.9531 8.78086 -60.9531 528.028 -130.835 17.2123 -131.45 -1219.32 GPRESSAVG: 1936100 608.766 -57.6909 20.6974 -49.109 536.437 -134.328 8.21542 -122.118 -1216.35 ENERGY: 1936100 6310.1218 12270.8445 5012.6503 237.6497 -113650.8021 1251.0493 2.3462 0.0000 35167.2111 -53398.9292 308.1132 -88566.1403 -53209.8966 308.2373 -11866.4305 207.5040 455697.9168 -25.5863 -23.7151 SMD 1936200 -17.3947 -3.93413 -13.9091 0 0 -26.0149 PRESSURE: 1936200 -11147.2 -182.641 -201.716 -182.641 -11483 -33.3018 -196.787 -43.6174 -12901.1 GPRESSURE: 1936200 1038.38 -295.1 80.3478 -56.2316 766.12 2.89857 -201.341 -68.212 -757.378 PRESSAVG: 1936200 705.002 61.4754 97.8657 61.4754 531.496 -85.9255 106.339 -91.6901 -1235.7 GPRESSAVG: 1936200 711.081 62.8723 106.549 43.5497 525.294 -94.5759 100.528 -96.2832 -1233.01 ENERGY: 1936200 6467.3844 12151.0541 5025.1235 246.9331 -113812.3928 1460.5867 1.0893 0.0000 35071.0900 -53389.1317 307.2711 -88460.2217 -53204.1243 308.4543 -11843.7588 349.0420 455813.8780 0.2670 1.1217 SMD 1936300 -17.2774 -3.72776 -14.1215 0 -0 47.4326 PRESSURE: 1936300 -11473.9 -98.7161 413.12 -98.7161 -11846.3 -98.8053 417.847 -110.402 -13074.5 GPRESSURE: 1936300 714.904 -5.38094 277.896 -72.821 515.635 52.3446 150.874 -14.8638 -1275.85 PRESSAVG: 1936300 473.786 17.0834 127.717 17.0834 555.375 9.71352 132.216 -1.91091 -1101.41 GPRESSAVG: 1936300 470.553 2.55018 124.533 25.4397 552.082 10.8378 145.538 0.844115 -1105.66 ENERGY: 1936300 6386.9136 12343.4195 5021.8141 257.1454 -113637.7284 1305.8461 1.8856 0.0000 34905.2966 -53415.4075 305.8185 -88320.7041 -53238.5068 307.2591 -12131.5619 -15.1047 456695.6722 -24.0818 -27.6759 SMD 1936400 -16.8635 -3.9911 -14.3474 0 -0 125.553 PRESSURE: 1936400 -11816 -406.983 248.816 -406.983 -11573.6 -192.797 261.422 -198.128 -13393.2 GPRESSURE: 1936400 312.793 -111.102 202.176 -25.612 224.438 -304.8 123.918 -294.86 -1435.95 PRESSAVG: 1936400 594.437 -46.4688 144.279 -46.4688 653.126 -133.476 153.112 -140.878 -1283.44 GPRESSAVG: 1936400 602.981 -44.3641 146.886 -42.3958 654.321 -134.454 144.847 -141.807 -1286.73 ENERGY: 1936400 6421.1230 12214.3920 5028.9635 238.5121 -113772.1779 1303.0404 2.6176 0.0000 35077.0570 -53486.4722 307.3234 -88563.5292 -53303.3637 307.1632 -12260.9402 -299.5743 455950.0355 -11.9577 -9.8083 SMD 1936500 -16.8962 -3.83172 -14.6117 0 -0 217.002 PRESSURE: 1936500 -12321.9 128.123 435.68 128.123 -11419.8 -117.044 444.819 -115.029 -13439.6 GPRESSURE: 1936500 355.696 -1.80066 321.241 69.6693 703.893 -268.368 366.513 -90.3344 -1029.04 PRESSAVG: 1936500 596.32 -4.9707 74.335 -4.9707 544.873 -198.955 83.1779 -203.748 -1128.11 GPRESSAVG: 1936500 601.566 -14.8803 74.3176 -9.26792 546.887 -195.782 85.0557 -198.698 -1118.31 ENERGY: 1936500 6416.3562 12146.3469 5069.9634 262.5368 -113697.5358 1240.4002 2.0564 0.0000 35071.4671 -53488.4088 307.2744 -88559.8759 -53303.1494 308.2327 -12393.7712 10.1846 455212.7535 4.3619 10.0482 SMD 1936600 -17.4171 -4.50713 -14.6317 0 -0 223.617 PRESSURE: 1936600 -12107.2 28.0809 304.833 28.0809 -12075.7 -43.0464 313.514 -39.0828 -13783.1 GPRESSURE: 1936600 440.492 42.528 -27.1101 -55.1514 642.693 -19.3107 220.861 -187.984 -1498.07 PRESSAVG: 1936600 630.785 8.68769 215.2 8.68769 591.375 -151.245 223.591 -148.515 -1205.28 GPRESSAVG: 1936600 626.211 29.5251 203.924 -3.22663 594.54 -153.482 227.197 -158.856 -1212.57 ENERGY: 1936600 6357.2188 12279.3742 5054.5317 251.4884 -113884.2530 1333.2400 1.6980 0.0000 35211.4647 -53395.2371 308.5010 -88606.7019 -53208.0630 308.1612 -12655.3203 -138.2954 456047.2468 5.6273 2.7256 SMD 1936700 -17.7071 -4.40077 -14.6152 0 -0 217.539 PRESSURE: 1936700 -10777.6 294.01 17.3643 294.01 -11469 292.195 17.4833 291.715 -13065.4 GPRESSURE: 1936700 1514.49 243.125 123.225 301.091 997.58 393.845 266.526 306.629 -839.259 PRESSAVG: 1936700 662.16 26.33 85.7477 26.33 544.89 -62.7072 89.8266 -60.3347 -1311.18 GPRESSAVG: 1936700 654.322 17.6946 93.6842 31.671 543.799 -58.6134 91.1013 -51.2825 -1314.74 ENERGY: 1936700 6441.0737 12182.2061 5047.2819 249.9801 -113800.2007 1488.5788 1.7987 0.0000 35020.5998 -53368.6816 306.8287 -88389.2815 -53183.5832 308.5353 -11770.7063 557.6029 455088.2279 -34.7102 -38.8737 SMD 1936800 -17.5992 -4.22831 -14.5488 0 -0 194.109 PRESSURE: 1936800 -12043.8 -69.6216 311.666 -69.6216 -11856 -313.142 315.413 -312.329 -13454.1 GPRESSURE: 1936800 384.204 -137.37 330.035 -81.3446 634.267 -207.919 263.602 -40.086 -1025.8 PRESSAVG: 1936800 673.383 -14.6048 112.475 -14.6048 586.501 -46.3828 113.762 -48.5589 -1221.45 GPRESSAVG: 1936800 677.217 -0.238861 102.717 -15.0288 569.724 -51.7585 113.265 -51.8614 -1221.99 ENERGY: 1936800 6436.6915 12187.5362 5081.7035 232.6472 -113572.2351 1239.3233 3.8370 0.0000 35032.3644 -53358.1320 306.9318 -88390.4964 -53177.1429 308.1338 -12451.3062 -2.4438 455508.2453 12.8122 8.3180 SMD 1936900 -17.2801 -4.57054 -14.3659 0 -0 130.223 PRESSURE: 1936900 -11450.6 -58.3265 -105.929 -58.3265 -11729.5 403.389 -108.038 399.639 -13066.9 GPRESSURE: 1936900 535.147 20.7166 -128.043 -46.9448 531.459 259.166 -66.993 12.8876 -1205.49 PRESSAVG: 1936900 597.494 -7.07445 102.564 -7.07445 544.305 -10.7499 102.672 -12.0629 -1177.75 GPRESSAVG: 1936900 586.403 -19.4889 103.95 -1.92821 558.454 -3.44134 102.048 -16.5183 -1181.09 ENERGY: 1936900 6398.4207 12261.8282 5071.2109 246.9103 -113497.4764 1080.9078 2.0835 0.0000 35194.2404 -53241.8746 308.3500 -88436.1151 -53058.3161 308.8338 -12082.3208 -46.2953 456068.9965 -11.9841 -12.0782 SMD 1937000 -17.0798 -4.20387 -14.03 0 -0 13.1854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1937000 -11237.3 -291.417 448.754 -291.417 -11310.5 -113.593 451.348 -115.242 -12757.5 GPRESSURE: 1937000 855 -98.261 210.073 -112.659 578.09 -235.235 211.771 -26.3605 -954.117 PRESSAVG: 1937000 649.962 -52.2481 173.79 -52.2481 468.478 -64.8827 172.772 -66.6418 -1091.04 GPRESSAVG: 1937000 657.473 -55.3923 185.013 -59.278 464.686 -67.3673 166.346 -75.934 -1090.95 TIMING: 1937000 CPU: 15544.5, 0.0229075/step Wall: 15544.5, 0.0229075/step, 33.8649 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1937000 6389.5636 12257.0830 5011.2456 247.6296 -113702.4514 1425.0408 1.3701 0.0000 35213.3297 -53157.1890 308.5173 -88370.5187 -52964.0862 308.6586 -11768.4345 159.6578 455110.3769 9.1331 10.4042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1937000 WRITING COORDINATES TO DCD FILE AT STEP 1937000 WRITING COORDINATES TO RESTART FILE AT STEP 1937000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1937000 FINISHED WRITING RESTART VELOCITIES SMD 1937100 -17.0168 -4.37951 -13.8689 0 0 -43.1224 PRESSURE: 1937100 -11194.3 -69.2902 76.8783 -69.2902 -11808.1 111.785 81.0627 119.42 -13187.7 GPRESSURE: 1937100 794.233 90.666 -159.651 -110.292 504.963 -83.7918 13.1927 173.665 -1314.89 PRESSAVG: 1937100 589.964 -80.7141 91.4877 -80.7141 462.873 -42.3686 95.8005 -38.6024 -1084.89 GPRESSAVG: 1937100 596.313 -70.3237 83.0034 -76.081 470.12 -48.289 97.5646 -26.1285 -1077.7 ENERGY: 1937100 6426.4817 12240.0938 5033.0476 250.8933 -113499.9949 1307.0384 2.7399 0.0000 35105.9811 -53133.7192 307.5768 -88239.7003 -52951.2972 308.8898 -12063.3951 -5.2328 456282.4746 -10.6857 -3.7561 SMD 1937200 -17.2118 -4.79934 -14.1081 0 -0 39.632 PRESSURE: 1937200 -11168.6 -326.25 -52.1888 -326.25 -11596.6 -303.942 -45.1971 -302.391 -13043.4 GPRESSURE: 1937200 867.328 -68.3563 -160.668 52.2516 854.831 -295.656 62.9702 -187.305 -1127.84 PRESSAVG: 1937200 697.962 -29.1467 160.783 -29.1467 538.287 -78.8712 166.253 -72.204 -1273.31 GPRESSAVG: 1937200 699.638 -38.7594 169.753 -35.1258 543.349 -74.6756 172.799 -75.9407 -1271.95 ENERGY: 1937200 6431.8079 12174.6988 5053.3054 260.0077 -113724.0959 1419.7084 0.7826 0.0000 35270.3968 -53113.3884 309.0173 -88383.7852 -52926.3628 309.4003 -11936.2189 198.1074 455710.9777 -12.3547 -9.6556 SMD 1937300 -17.491 -5.11712 -14.313 0 -0 110.486 PRESSURE: 1937300 -11816.4 -387.634 255.138 -387.634 -12378.7 38.2439 259.902 45.8836 -13792.8 GPRESSURE: 1937300 141.69 -14.3272 176.73 -176.916 223.139 121.912 36.7168 55.3031 -1678.12 PRESSAVG: 1937300 713.378 -72.5757 220.595 -72.5757 603.978 -180.627 226.451 -176.984 -1239.23 GPRESSAVG: 1937300 708.005 -68.1833 216.235 -64.6173 595.129 -174.753 223.445 -168.725 -1241.51 ENERGY: 1937300 6411.1318 12308.2052 4995.1307 276.8077 -113306.0148 1094.6472 1.5191 0.0000 35084.1681 -53134.4051 307.3857 -88218.5732 -52942.2169 308.7418 -12662.6525 -437.7634 456317.5306 26.0433 20.5425 SMD 1937400 -17.5847 -4.63875 -14.2113 0 -0 74.7943 PRESSURE: 1937400 -11290.9 29.9958 359.521 29.9958 -12453.9 -67.1574 368.421 -56.5315 -13864.6 GPRESSURE: 1937400 651.672 0.321655 125.275 -38.7461 476.651 -152.671 276.831 -88.9223 -1543.53 PRESSAVG: 1937400 727.153 -69.2559 120.831 -69.2559 592.506 -144.862 128.578 -134.258 -1345.14 GPRESSAVG: 1937400 717.165 -71.7317 130.768 -69.1251 602.478 -133.93 127.337 -149.354 -1341.94 ENERGY: 1937400 6433.4457 12183.5433 5034.4689 246.5708 -113414.6948 1209.3885 1.4185 0.0000 35219.1970 -53086.6620 308.5687 -88305.8590 -52898.9467 308.5878 -12536.4712 -138.4033 456231.5925 -8.4947 -7.4337 SMD 1937500 -17.048 -4.28586 -14.1517 0 -0 53.7348 PRESSURE: 1937500 -11428.4 -169.033 66.6377 -169.033 -11828.2 -396.759 76.753 -397.522 -13549.9 GPRESSURE: 1937500 517.682 51.8732 165.813 34.3253 531.114 -357.291 146.409 -404.191 -1349.29 PRESSAVG: 1937500 739.055 22.1268 173.909 22.1268 627.133 -260.41 182.744 -255.2 -1342.25 GPRESSAVG: 1937500 746.113 14.6392 165.264 36.259 612.576 -275.785 187.783 -253.987 -1339.54 ENERGY: 1937500 6373.2282 12233.8823 5081.6292 240.3718 -113393.5999 1281.3494 2.1034 0.0000 35050.2743 -53130.7612 307.0887 -88181.0355 -52942.9951 308.8724 -12268.8376 -100.1655 456955.2427 7.9801 6.3821 SMD 1937600 -16.5585 -4.45005 -13.9099 0 0 -30.6042 PRESSURE: 1937600 -11881.8 459.088 114.622 459.088 -12080.3 -44.915 119.155 -42.0168 -13789 GPRESSURE: 1937600 322.557 353.726 399.134 511.064 256.393 -181.508 139.539 -242.774 -1579.3 PRESSAVG: 1937600 731.243 106.886 173.57 106.886 540.304 -220.341 178.97 -220.921 -1233.9 GPRESSAVG: 1937600 736.546 106.118 175.282 102.274 549.201 -217.904 165.571 -224.406 -1247.52 ENERGY: 1937600 6414.6357 12093.0924 5045.8116 257.1520 -113349.1191 1219.1815 1.5478 0.0000 35171.9303 -53145.7677 308.1546 -88317.6980 -52958.8894 308.3200 -12583.6999 -333.4513 456273.2167 12.5494 12.7408 SMD 1937700 -16.4142 -4.55184 -13.4603 0 0 -187.144 PRESSURE: 1937700 -10657.2 -87.3548 514.289 -87.3548 -11315.7 -426.651 518.971 -430.474 -13230.4 GPRESSURE: 1937700 1538.23 -45.5163 479.188 -12.3686 1022.97 -324.806 543.572 -445.993 -809.203 PRESSAVG: 1937700 715.847 148.411 180.776 148.411 578.608 -138.802 186.647 -136.884 -1304.71 GPRESSAVG: 1937700 718.851 147.964 167.69 131.415 569.872 -129.024 201.914 -134.287 -1295.49 ENERGY: 1937700 6341.4586 12284.0617 5048.6885 220.5530 -113853.5973 1550.8691 1.4101 0.0000 35234.9628 -53171.5934 308.7068 -88406.5562 -52987.8546 308.5124 -11734.4483 583.9986 455410.7028 -3.4181 -2.2540 SMD 1937800 -16.7018 -4.57163 -13.3268 0 0 -233.858 PRESSURE: 1937800 -12157.1 183.649 210.294 183.649 -12091.7 103.755 223.806 86.4196 -13302.2 GPRESSURE: 1937800 127.027 177.692 210.5 1.24749 58.8476 186.383 176.059 148.157 -1383.98 PRESSAVG: 1937800 703.856 16.5385 141.237 16.5385 567.493 -202.305 151.158 -215.401 -1256.93 GPRESSAVG: 1937800 695.337 19.9461 142.697 22.7419 570.674 -208.984 145.04 -206.423 -1256.78 ENERGY: 1937800 6310.9066 12188.4836 4986.0954 247.9252 -113424.2132 1113.6405 1.4367 0.0000 35201.2062 -53374.5189 308.4111 -88575.7251 -53190.9569 308.1089 -12517.0169 -399.3693 456025.3307 4.8061 3.0774 SMD 1937900 -17.3738 -4.47699 -13.8068 0 0 -67.4482 PRESSURE: 1937900 -11249 217.395 226.538 217.395 -11354.8 -231.936 241.417 -230.554 -13060.7 GPRESSURE: 1937900 1165.62 -74.6986 124.783 -36.0099 768.142 -220.059 217.61 -112.569 -887.029 PRESSAVG: 1937900 781.899 121.968 -20.6918 121.968 546.669 -168.378 -9.84077 -177.897 -1291.12 GPRESSAVG: 1937900 781.58 129.061 -7.0193 118.669 546.592 -170.753 -17.0297 -182.383 -1292.45 ENERGY: 1937900 6309.1327 12310.4444 5025.3165 252.5223 -113537.3210 1314.1305 2.2460 0.0000 34927.9452 -53395.5835 306.0169 -88323.5287 -53213.3982 307.4228 -11888.1779 348.9108 454753.6588 12.4812 11.9065 SMD 1938000 -17.5746 -4.7079 -14.3237 0 -0 111.771 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1938000 -11692.8 541.389 144.455 541.389 -12165.8 -40.3146 153.849 -32.6257 -14091.6 GPRESSURE: 1938000 653.044 262.461 184.64 128.3 82.0391 -244.424 125.722 -59.882 -1632.16 PRESSAVG: 1938000 723.751 154.601 19.0817 154.601 577.344 -37.127 32.3744 -31.8335 -1341.31 GPRESSAVG: 1938000 725.863 144.006 17.2987 159.623 581.449 -39.7788 47.0941 -26.6273 -1342.33 TIMING: 1938000 CPU: 15567.3, 0.0228193/step Wall: 15567.3, 0.0228193/step, 33.7281 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1938000 6447.9027 12189.1071 5050.9272 250.7769 -113562.0114 1130.4343 2.0672 0.0000 35127.1402 -53363.6558 307.7622 -88490.7959 -53181.3269 307.7264 -12650.0820 -299.0253 455461.8450 -13.4058 -11.6711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1938000 WRITING COORDINATES TO DCD FILE AT STEP 1938000 WRITING COORDINATES TO RESTART FILE AT STEP 1938000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1938000 FINISHED WRITING RESTART VELOCITIES SMD 1938100 -17.1096 -4.79663 -14.4949 0 -0 170.869 PRESSURE: 1938100 -11690.8 188.383 -158.545 188.383 -11181.8 -226.577 -151.042 -216.172 -13558 GPRESSURE: 1938100 634.019 154.381 -96.9141 61.3383 721.29 -171.836 -156.738 100.858 -1425.26 PRESSAVG: 1938100 788.073 21.1699 89.9471 21.1699 537.943 -92.1212 96.3035 -83.0736 -1355.64 GPRESSAVG: 1938100 786.271 30.1498 80.6838 28.6576 540.121 -88.4513 90.3652 -84.4373 -1358.79 ENERGY: 1938100 6392.2891 12130.9664 5070.5839 234.8951 -113663.2530 1394.3000 1.1211 0.0000 35159.7624 -53279.3350 308.0480 -88439.0974 -53102.5734 308.0682 -12143.5297 -23.3160 455442.3137 -9.8751 -10.7995 SMD 1938200 -17.3115 -4.87575 -13.8734 0 0 -45.373 PRESSURE: 1938200 -11510.7 -172.122 48.0944 -172.122 -11279.2 -209.871 56.2509 -207.99 -13576.8 GPRESSURE: 1938200 920.26 -66.6506 319.567 -175.993 509.669 48.2953 74.9749 -33.8608 -1233.99 PRESSAVG: 1938200 725.406 18.1479 97.1202 18.1479 601.375 -148.283 104.652 -144.665 -1266.69 GPRESSAVG: 1938200 721.701 24.6163 95.5541 11.3732 602.587 -150.007 104.344 -148.77 -1262.23 ENERGY: 1938200 6337.1425 12055.6835 5046.3006 271.5653 -113312.0488 1119.8639 1.7584 0.0000 35177.4546 -53302.2801 308.2030 -88479.7347 -53116.7076 307.4572 -12122.2179 65.3135 454280.6083 20.0298 20.6862 SMD 1938300 -17.231 -4.43451 -13.5123 0 0 -171.15 PRESSURE: 1938300 -11956.5 -116.628 -88.4266 -116.628 -12109.9 -401.715 -73.2036 -396.178 -13567.1 GPRESSURE: 1938300 360.361 -78.26 55.8683 -231.701 354.636 -147.798 69.1808 -155.39 -1435.04 PRESSAVG: 1938300 690.75 -39.578 42.1724 -39.578 583.353 -134.438 53.3971 -127.651 -1260.25 GPRESSAVG: 1938300 694.783 -54.0529 52.2211 -34.4319 583.928 -133.879 51.6732 -123.912 -1257.27 ENERGY: 1938300 6272.9986 12357.7057 5026.7637 243.9027 -113257.6334 947.1792 1.7394 0.0000 35237.2886 -53170.0555 308.7272 -88407.3442 -52983.2506 309.0242 -12544.5134 -240.0145 454765.4181 4.6190 7.1465 SMD 1938400 -17.1286 -4.54444 -13.8192 0 0 -64.8873 PRESSURE: 1938400 -11893.8 -444.167 228.454 -444.167 -11804.8 -35.2298 233.612 -32.1051 -13660.8 GPRESSURE: 1938400 155.914 -134.437 222.318 -205.837 381.4 9.49889 217.545 -16.8112 -1453.68 PRESSAVG: 1938400 739.295 94.1412 -65.6884 94.1412 514.29 -73.9848 -54.2532 -71.2624 -1248.92 GPRESSAVG: 1938400 740.215 108.845 -83.917 90.6088 513.646 -76.5208 -53.936 -78.6585 -1260.41 ENERGY: 1938400 6354.1227 12112.8456 5027.3047 247.5179 -113319.9514 1059.1872 1.2164 0.0000 35380.3073 -53137.4496 309.9802 -88517.7569 -52948.0026 308.7618 -12453.1117 -305.4545 455358.0428 1.5560 -2.1841 SMD 1938500 -17.3174 -4.29242 -14.0785 0 -0 24.8367 PRESSURE: 1938500 -11640.9 -14.5755 371.597 -14.5755 -11643.9 28.2273 377.044 35.9888 -14471.5 GPRESSURE: 1938500 451.78 38.7758 111.128 107.311 279.67 109.323 150.688 8.95054 -1948.94 PRESSAVG: 1938500 854.652 -15.4218 91.8629 -15.4218 631.649 6.28946 98.6227 8.11393 -1462.87 GPRESSAVG: 1938500 848.151 -24.6999 96.4524 -15.6371 624.373 -2.22456 97.529 19.5607 -1455.82 ENERGY: 1938500 6356.4068 12255.3945 5022.3551 266.7085 -113421.0555 1190.1285 1.5291 0.0000 35148.7315 -53179.8014 307.9513 -88328.5330 -52989.7570 308.9969 -12585.4344 -405.8312 456401.5404 7.8113 5.5683 SMD 1938600 -17.1182 -4.47006 -13.7091 0 0 -103.846 PRESSURE: 1938600 -10953.5 -309.641 379.805 -309.641 -11367.9 21.9178 383.468 24.8481 -13245.1 GPRESSURE: 1938600 1200.79 22.2841 118.904 11.8489 1008.15 77.3444 324.608 -87.5768 -858.119 PRESSAVG: 1938600 731.412 27.8308 184.579 27.8308 630.651 -75.9327 187.805 -71.881 -1288.16 GPRESSAVG: 1938600 745.661 30.0997 187.031 22.0044 628.901 -74.2894 189.337 -73.7984 -1280.88 ENERGY: 1938600 6354.0902 12288.3911 5058.1107 279.3620 -113653.9325 1362.8020 1.5269 0.0000 35065.6625 -53243.9871 307.2235 -88309.6496 -53056.4051 307.9527 -11855.4987 450.2755 455089.0871 24.6330 31.2271 SMD 1938700 -17.2854 -4.7557 -13.9902 0 0 -6.53897 PRESSURE: 1938700 -11169.7 -115.419 -66.8627 -115.419 -11857.8 56.0133 -62.3579 57.3039 -13833.7 GPRESSURE: 1938700 753.393 30.4781 67.4862 -80.4323 276.722 -30.1877 54.5247 -70.0456 -1695.33 PRESSAVG: 1938700 788.529 22.7397 174.648 22.7397 506.067 -74.7515 180.525 -71.2885 -1234.89 GPRESSAVG: 1938700 786.268 17.9437 197.645 32.5589 506.99 -71.1592 186.528 -76.1084 -1237.66 ENERGY: 1938700 6312.8502 12088.1813 5015.9174 228.9175 -113268.4997 1251.4368 0.4574 0.0000 35127.1310 -53243.6081 307.7621 -88370.7391 -53060.3185 307.6207 -12287.0849 -221.7393 456607.6644 19.9008 18.5321 SMD 1938800 -17.9016 -4.8274 -13.8857 0 0 -43.1788 PRESSURE: 1938800 -11523 -92.838 142.568 -92.838 -11371 -50.9691 145.138 -43.0429 -13326.4 GPRESSURE: 1938800 814.28 -25.2083 354.798 68.8385 754.423 -243.481 231.229 -252.896 -901.233 PRESSAVG: 1938800 638.809 1.64722 195.581 1.64722 535.225 -46.4475 203.084 -43.0524 -1247.82 GPRESSAVG: 1938800 627.29 -9.89094 173.542 -4.17824 535.523 -45.1814 206.161 -30.0221 -1242.12 ENERGY: 1938800 6350.3394 12150.7971 5028.1399 231.7947 -113578.8524 1512.2244 0.7638 0.0000 34992.2075 -53312.5855 306.5800 -88304.7930 -53134.9635 307.7595 -12073.4570 222.4903 455627.9687 -24.5948 -26.4363 SMD 1938900 -17.7592 -4.92412 -13.8698 0 0 -49.0388 PRESSURE: 1938900 -11569.4 88.8161 82.3794 88.8161 -11123.9 -126.459 88.4239 -111.178 -13081.3 GPRESSURE: 1938900 953.28 -16.7526 209.606 181.081 785.719 -165.528 251.072 -183.597 -908.947 PRESSAVG: 1938900 685.746 68.2761 99.0352 68.2761 693.655 -34.4999 102.514 -20.9324 -1278.42 GPRESSAVG: 1938900 691.669 66.0644 102.592 65.5323 691.439 -28.7484 89.3021 -30.2237 -1278.34 ENERGY: 1938900 6318.9030 12183.6419 5070.3640 261.0180 -113340.0569 1367.8924 1.7659 0.0000 34844.3859 -53292.0858 305.2848 -88136.4717 -53110.0459 307.9406 -11924.8623 276.6840 456109.7855 33.6599 34.9229 SMD 1939000 -17.8 -4.83517 -13.6476 0 0 -126.586 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1939000 -11970.3 83.9235 153.819 83.9235 -11785 116.78 161.75 126.136 -13811.7 GPRESSURE: 1939000 465.023 94.2688 127.299 -10.3941 74.6861 139.632 95.5792 157.159 -1832.61 PRESSAVG: 1939000 676.123 75.6241 148.931 75.6241 561.919 -67.3405 154.807 -58.191 -1265.69 GPRESSAVG: 1939000 675.65 84.0258 149.12 75.7179 565.199 -59.4985 151.754 -73.6569 -1276.62 TIMING: 1939000 CPU: 15590.2, 0.0228494/step Wall: 15590.2, 0.0228494/step, 33.7664 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1939000 6376.6340 12170.3101 5032.0680 246.9856 -113217.8256 1119.8839 1.2429 0.0000 35000.9686 -53269.7325 306.6567 -88270.7011 -53082.2850 307.5710 -12522.3519 -430.9668 456055.0611 -9.2152 -11.9236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1939000 WRITING COORDINATES TO DCD FILE AT STEP 1939000 WRITING COORDINATES TO RESTART FILE AT STEP 1939000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1939000 FINISHED WRITING RESTART VELOCITIES SMD 1939100 -17.8421 -4.96035 -13.4973 0 0 -179.155 PRESSURE: 1939100 -11806.2 -209.725 95.038 -209.725 -11595.3 -355.487 97.5691 -350.8 -13087.1 GPRESSURE: 1939100 647.619 -45.7478 69.3218 -278.635 669.096 -257.114 46.8576 -210.82 -882.906 PRESSAVG: 1939100 569.805 -53.5419 171.868 -53.5419 589.972 -129.143 175.41 -126.228 -1173.48 GPRESSAVG: 1939100 571.284 -48.8393 167.704 -49.8666 592.015 -137.174 180.482 -115.569 -1174.13 ENERGY: 1939100 6373.4160 12201.7349 5052.3208 271.2093 -113379.6239 1173.3304 1.9313 0.0000 35125.9554 -53179.7259 307.7518 -88305.6813 -52993.5265 307.9580 -12162.8703 144.6031 454807.6174 -4.5685 -3.6103 SMD 1939200 -17.4116 -4.9097 -13.544 0 0 -163.274 PRESSURE: 1939200 -12478.6 313.465 601.479 313.465 -11849.5 -308.429 615.173 -303.432 -13613.6 GPRESSURE: 1939200 -143.476 161.163 270.681 149.07 183.74 -111.438 146.043 -234.342 -1583.02 PRESSAVG: 1939200 554.409 -53.7715 115.682 -53.7715 641.937 -111.889 124.432 -108.23 -1209.48 GPRESSAVG: 1939200 543.807 -52.5704 113.886 -60.1572 640.656 -105.024 130.307 -108.73 -1201.3 ENERGY: 1939200 6363.4607 12184.5339 4952.2679 244.0033 -112979.7579 773.3073 2.0493 0.0000 35207.5113 -53252.6242 308.4663 -88460.1355 -53063.7399 308.3864 -12647.2304 -514.2513 455583.7532 -4.3781 -5.6138 LDB: ============= START OF LOAD BALANCING ============== 15602.4 LDB: ============== END OF LOAD BALANCING =============== 15602.4 SMD 1939300 -17.6212 -4.43925 -13.7165 0 0 -103.704 PRESSURE: 1939300 -10499.1 46.3911 96.0069 46.3911 -11226.6 -94.3795 106.254 -102.046 -13281.8 GPRESSURE: 1939300 1189.18 -7.32268 -57.4735 -7.31224 774.736 -72.274 17.0656 -64.8498 -1135.61 PRESSAVG: 1939300 712.355 87.0652 163.316 87.0652 516.073 -39.3392 177.855 -38.868 -1160.33 GPRESSAVG: 1939300 702.935 91.6306 168.916 95.7563 524.503 -52.3456 176.765 -34.8883 -1159.95 ENERGY: 1939300 6248.0094 12199.9631 5052.2618 255.2622 -113566.8838 1240.6205 0.7961 0.0000 35319.5173 -53250.4533 309.4476 -88569.9706 -53052.0038 308.5086 -11669.1611 276.1014 454089.5405 22.6981 22.4958 LDB: ============= START OF LOAD BALANCING ============== 15604.7 LDB: TIME 15604.7 LOAD: AVG 1.50828 MAX 1.54423 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2251 LDB: TIME 15604.7 LOAD: AVG 1.50828 MAX 1.54423 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2251 LDB: ============== END OF LOAD BALANCING =============== 15604.7 SMD 1939400 -17.407 -4.20802 -13.8775 0 0 -48.1126 PRESSURE: 1939400 -10993.6 -253.014 61.648 -253.014 -11666 33.1986 71.2785 28.2465 -13815.2 GPRESSURE: 1939400 655.013 -61.4979 -3.17245 27.6737 340.785 -33.6379 9.90402 32.0046 -1593.16 PRESSAVG: 1939400 751.139 20.9737 154.841 20.9737 515.571 16.0471 161.503 6.51293 -1270.81 GPRESSAVG: 1939400 764.677 12.8881 155.191 20.095 512.019 10.0007 158.129 1.67452 -1265.88 ENERGY: 1939400 6304.6383 12167.4990 5061.1582 245.5800 -113443.8439 1072.0325 2.4367 0.0000 35377.1871 -53213.3122 309.9529 -88590.4992 -53023.0879 309.1516 -12158.2604 -199.1194 455227.2730 -1.3651 3.6040 SMD 1939500 -17.2438 -4.44704 -14.1424 0 -0 43.5776 PRESSURE: 1939500 -11013.3 -379.074 -220.406 -379.074 -11410.6 174.881 -214.897 187.107 -13558 GPRESSURE: 1939500 766.726 -250.674 47.7406 -238.318 748.525 85.7939 -78.4993 167.773 -1127.39 PRESSAVG: 1939500 757.028 -77.819 90.5776 -77.819 516.45 -78.0263 96.2588 -75.3169 -1271.01 GPRESSAVG: 1939500 774.264 -73.0479 92.6396 -77.9848 517.861 -64.5267 100.4 -76.714 -1277.4 ENERGY: 1939500 6272.4198 12231.9892 5040.8559 245.5609 -113537.7086 1327.8902 4.2671 0.0000 35189.7555 -53224.9701 308.3108 -88414.7256 -53046.1980 308.5832 -11993.9639 129.2871 455261.6205 0.8217 4.9074 SMD 1939600 -16.9723 -4.42953 -14.3714 0 -0 122.784 PRESSURE: 1939600 -11278.4 -247.05 161.393 -247.05 -11795.7 386.476 163.378 401.229 -13243.2 GPRESSURE: 1939600 610.022 -158.014 144.747 -77.6485 711.219 319.465 233.172 439.82 -1268.04 PRESSAVG: 1939600 595.142 -70.1749 102.116 -70.1749 525.212 -13.454 106.207 0.63982 -1184.82 GPRESSAVG: 1939600 585.377 -71.3865 96.2556 -80.9404 530.917 -19.1036 110.631 0.820193 -1184.47 ENERGY: 1939600 6308.1770 12326.5003 5041.9005 272.9443 -113346.1791 1164.7008 2.0890 0.0000 35040.3713 -53189.4958 307.0019 -88229.8672 -53003.8401 308.0823 -12105.7468 17.7344 456043.9890 -21.4904 -22.7251 SMD 1939700 -17.0865 -4.46927 -14.2272 0 -0 72.3356 PRESSURE: 1939700 -11655.3 222.892 262.534 222.892 -12725.7 -253.83 270.191 -241.142 -13290.8 GPRESSURE: 1939700 755.465 296.958 157.387 315.621 245.369 -265.477 196.845 -106.581 -1309.82 PRESSAVG: 1939700 702.861 38.4922 95.1846 38.4922 506.407 -45.0563 100.915 -28.8483 -1179.83 GPRESSAVG: 1939700 708.742 40.4651 93.2821 44.9192 505.655 -43.0875 98.5275 -28.4483 -1183.23 ENERGY: 1939700 6298.7185 12273.0320 5046.3014 260.2173 -113309.5801 1150.8930 1.5704 0.0000 35121.1011 -53157.7462 307.7092 -88278.8474 -52978.9211 308.4851 -12557.2558 -102.9944 455245.8553 9.8111 10.3903 SMD 1939800 -17.2906 -4.07294 -13.8746 0 0 -50.4946 PRESSURE: 1939800 -11692 286.06 750.922 286.06 -12455.1 -105.586 764.959 -104.393 -13309.7 GPRESSURE: 1939800 1046.62 171.332 597.135 250.176 687.634 -56.0927 417.782 -177.751 -1045.63 PRESSAVG: 1939800 655.999 68.0191 166.001 68.0191 436.071 -22.0474 175.631 -14.7467 -1127.48 GPRESSAVG: 1939800 648.963 73.2766 177.069 62.1002 432.314 -23.4982 167.843 -11.7564 -1126.53 ENERGY: 1939800 6342.2519 12219.1738 5002.0935 270.7756 -113414.2911 1213.3830 1.6351 0.0000 35265.8617 -53099.1163 308.9775 -88364.9781 -52917.5115 309.1852 -12485.5984 229.5415 455417.8363 -11.8023 -15.0830 SMD 1939900 -17.4283 -4.0427 -13.9872 0 0 -11.7429 PRESSURE: 1939900 -11689.5 243.563 567.84 243.563 -11701.8 129.941 573.406 139.45 -13572.5 GPRESSURE: 1939900 884.688 112.33 337.914 118.24 864.056 -59.7789 222.921 -43.9519 -1294.48 PRESSAVG: 1939900 733.571 86.5731 300.787 86.5731 479.78 -49.7872 311.613 -45.8209 -1278.84 GPRESSAVG: 1939900 730.093 75.5942 294.498 88.5622 467.668 -59.4203 313.03 -49.8196 -1279.45 ENERGY: 1939900 6432.3427 12249.6793 5023.1708 241.6465 -113444.4280 1233.5184 1.8657 0.0000 35157.3935 -53104.8112 308.0272 -88262.2047 -52927.0850 309.4326 -12321.2650 151.4218 454782.8126 -21.8308 -27.2308 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1940000 -17.1352 -4.2372 -14.1729 0 -0 52.4097 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1940000 -11363.9 307.572 324.62 307.572 -11564.2 -47.6841 332.775 -43.2273 -13767.8 GPRESSURE: 1940000 669.307 106.76 168.23 234.181 458.463 -65.7263 -14.0249 98.5674 -1730.81 PRESSAVG: 1940000 797.904 109.596 222.074 109.596 648.516 -19.2254 225.7 -15.566 -1410.6 GPRESSAVG: 1940000 791.001 110.197 232.306 101.49 649.336 -8.2783 219.714 -7.38977 -1411.49 TIMING: 1940000 CPU: 15613.2, 0.022989/step Wall: 15613.2, 0.022989/step, 33.9662 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940000 6369.7828 12334.4755 5015.1323 237.2959 -113337.8416 1090.4757 1.4257 0.0000 35135.4842 -53153.7696 307.8353 -88289.2538 -52975.1032 309.5409 -12231.9882 -201.0151 453889.8728 11.9391 9.6146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1940000 WRITING COORDINATES TO DCD FILE AT STEP 1940000 WRITING COORDINATES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART VELOCITIES SMD 1940100 -17.5861 -4.04764 -14.2398 0 -0 75.316 PRESSURE: 1940100 -11346.2 207.039 296.598 207.039 -11462.2 275.197 305.253 280.078 -13617.6 GPRESSURE: 1940100 543.696 183.792 70.6287 -26.3076 519.163 103.804 210.969 25.2539 -1499.89 PRESSAVG: 1940100 712.957 143.294 66.706 143.294 681.996 2.6089 77.1617 8.9349 -1396.79 GPRESSAVG: 1940100 721.584 151.076 50.8572 151.222 687.782 -0.0672257 85.3018 10.7191 -1389.8 ENERGY: 1940100 6338.5362 12349.6074 4995.0723 265.2972 -113359.6289 1191.5294 1.7088 0.0000 35024.8460 -53193.0316 306.8659 -88217.8776 -53010.4968 309.4186 -12142.0036 -145.6756 454611.7052 -0.6120 6.5204 SMD 1940200 -17.2327 -4.09876 -14.3233 0 -0 103.962 PRESSURE: 1940200 -11153.2 124.345 81.1607 124.345 -10585.9 -205.544 90.9261 -199.694 -13524.3 GPRESSURE: 1940200 1215.71 -68.0489 -71.0099 -226.842 1265.63 -84.3583 124.485 -197.366 -1246.2 PRESSAVG: 1940200 520.053 21.6338 155.191 21.6338 725.991 -43.4658 164.05 -37.6258 -1205.26 GPRESSAVG: 1940200 521.224 8.79766 157.137 33.618 728.278 -35.9891 169.568 -54.0469 -1210.28 ENERGY: 1940200 6376.0376 12236.7799 4997.3858 247.4026 -113404.0184 1262.1477 1.9214 0.0000 35089.1269 -53193.2164 307.4291 -88282.3434 -53009.3042 308.1094 -11754.4732 411.7151 454657.1396 13.5934 13.0730 SMD 1940300 -16.8616 -4.47872 -14.4851 0 -0 159.851 PRESSURE: 1940300 -11769.5 196.472 448.561 196.472 -11641 -405.193 453.926 -396.409 -13907.1 GPRESSURE: 1940300 419.226 286.373 131.387 147.092 749.753 -263.41 329.501 -398.873 -1582.16 PRESSAVG: 1940300 628.045 -27.564 90.9288 -27.564 801.92 -146.448 98.7044 -138.543 -1288.7 GPRESSAVG: 1940300 632.513 -16.5237 86.7177 -36.964 798.867 -147.543 90.6302 -123.703 -1293.02 ENERGY: 1940300 6330.4038 12355.1939 5005.9446 239.7017 -113329.6203 1005.3564 3.3189 0.0000 35273.6258 -53116.0752 309.0456 -88389.7011 -52932.3665 309.2182 -12439.1971 -137.7260 455082.8613 47.0874 46.1211 SMD 1940400 -16.897 -4.62803 -13.7696 0 0 -89.0817 PRESSURE: 1940400 -11539.4 183.03 606.3 183.03 -11450.1 221.579 619.629 218.484 -13197.1 GPRESSURE: 1940400 450.821 287.489 385.151 121.257 800.582 61.469 451.912 3.89266 -977.592 PRESSAVG: 1940400 583.383 -102.067 71.7267 -102.067 697.524 9.03065 79.5796 10.0162 -1223.03 GPRESSAVG: 1940400 572.311 -98.1932 74.973 -98.4534 699.711 6.27599 88.9499 -2.17521 -1214.9 ENERGY: 1940400 6399.1048 12204.7932 5062.7396 251.3083 -113305.4060 1170.6244 2.9531 0.0000 35000.5152 -53213.3675 306.6527 -88213.8826 -53025.0925 309.1174 -12062.2104 91.2704 456399.1509 19.2938 19.0401 SMD 1940500 -17.5446 -4.80284 -13.209 0 0 -284.168 PRESSURE: 1940500 -11644.5 40.7187 406.944 40.7187 -11697.6 33.5984 423.497 34.7863 -13223 GPRESSURE: 1940500 443.097 -21.2388 202.657 172.769 698.148 56.7269 356.96 -75.7061 -1332.67 PRESSAVG: 1940500 551.666 -85.9503 161.983 -85.9503 626.008 100.731 179.324 99.5402 -1149.95 GPRESSAVG: 1940500 556.797 -91.1947 174.293 -87.0037 621.884 104.506 170.252 93.2121 -1158.33 ENERGY: 1940500 6336.8365 12345.0133 5018.3989 237.2193 -113122.5166 920.0321 3.6366 0.0000 35042.0352 -53219.3448 307.0165 -88261.3800 -53030.6015 308.5373 -12188.3811 -63.8077 455891.4586 9.2424 6.7820 SMD 1940600 -16.6755 -5.23208 -13.247 0 0 -271.319 PRESSURE: 1940600 -12609.6 -116.119 99.2105 -116.119 -11773.2 -108.337 114.02 -105.521 -13473.8 GPRESSURE: 1940600 -36.3035 -163.408 288.675 35.8953 730.028 -94.909 458.259 -57.3476 -1285.42 PRESSAVG: 1940600 582.934 47.1616 38.9306 47.1616 625.599 -46.2982 55.1997 -44.9787 -1278.5 GPRESSAVG: 1940600 582.049 42.7891 33.9375 45.7751 632.316 -46.7301 54.2887 -29.8526 -1273.22 ENERGY: 1940600 6336.6574 12263.0907 5080.7232 249.4521 -113257.4983 859.5665 3.1112 0.0000 35225.1138 -53239.7833 308.6205 -88464.8971 -53051.9437 308.9284 -12618.8381 -197.2313 454981.8534 -23.3210 -19.6189 SMD 1940700 -16.7818 -5.59085 -13.6427 0 0 -134.186 PRESSURE: 1940700 -11431.9 50.0431 -39.6913 50.0431 -11292.8 -57.5567 -27.9303 -51.8907 -13473.5 GPRESSURE: 1940700 806.756 280.244 35.7353 280.426 481.155 -23.3462 211.672 -254.884 -1297.27 PRESSAVG: 1940700 519.722 17.2874 105.313 17.2874 705.286 -82.7048 115.583 -79.9357 -1242.33 GPRESSAVG: 1940700 523.656 20.7209 106.418 12.4678 696.167 -80.8673 127.246 -89.6155 -1242.99 ENERGY: 1940700 6358.4744 12253.3390 5010.0668 258.4519 -113427.8483 1092.6105 2.4250 0.0000 35313.8931 -53138.5877 309.3984 -88452.4808 -52951.9945 309.0725 -12066.0576 -3.1214 454070.2840 -5.7757 -7.7235 SMD 1940800 -16.8955 -5.465 -13.8288 0 0 -69.8818 PRESSURE: 1940800 -11586 -83.0844 222.746 -83.0844 -11591.4 125.048 241.52 130.124 -13991.9 GPRESSURE: 1940800 322.469 125.533 227.871 -2.94071 304.527 89.2136 256.85 38.9455 -1725.92 PRESSAVG: 1940800 735.205 24.1889 96.7465 24.1889 615.528 -90.2007 113.811 -85.8409 -1314.74 GPRESSAVG: 1940800 729.21 18.9822 91.0929 17.4395 616.807 -91.8317 111.189 -78.5553 -1310.39 ENERGY: 1940800 6315.3855 12197.5029 5005.6085 265.0108 -113083.9495 849.7769 4.0590 0.0000 35363.5114 -53083.0945 309.8331 -88446.6059 -52897.3977 309.5043 -12389.7651 -366.3077 454777.8505 11.9993 11.8764 SMD 1940900 -17.3178 -5.14282 -13.5264 0 0 -175.287 PRESSURE: 1940900 -11407.9 -170.191 340.692 -170.191 -11804.6 66.7809 360.137 71.9588 -13411.2 GPRESSURE: 1940900 728.436 -46.3915 236.756 -128.68 838.6 85.8118 374.519 67.7389 -1099.05 PRESSAVG: 1940900 580.229 -10.8124 217.917 -10.8124 617.445 -41.6646 235.465 -35.1623 -1261.8 GPRESSAVG: 1940900 579.174 -5.62402 217.771 -2.3994 628.555 -44.301 231.03 -39.0852 -1261.25 ENERGY: 1940900 6357.7122 12171.5633 4971.9425 244.0256 -113446.3431 1228.9424 4.0766 0.0000 35302.6544 -53165.4260 309.2999 -88468.0804 -52980.1550 309.7498 -12207.9166 155.9961 453821.6708 -21.3758 -17.8411 SMD 1941000 -17.3331 -5.25918 -13.4892 0 0 -188.583 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1941000 -11577.2 -127.313 -155.635 -127.313 -11932.8 -500.398 -140.531 -503.829 -13211.4 GPRESSURE: 1941000 506.744 -175.74 -292.636 -170.717 459.34 -260.964 -29.9973 -103.763 -1315.18 PRESSAVG: 1941000 632.983 -45.1664 237.864 -45.1664 626.034 -108.777 254.907 -107.792 -1212.69 GPRESSAVG: 1941000 634.486 -67.0912 244.16 -33.5857 618.152 -112.774 255.852 -93.1032 -1214.54 TIMING: 1941000 CPU: 15636.1, 0.022978/step Wall: 15636.1, 0.022978/step, 33.9436 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1941000 6439.8856 12194.7296 4944.2938 233.4826 -113476.1086 1307.9131 2.9615 0.0000 34928.1651 -53424.6775 306.0189 -88352.8425 -53244.1330 309.1066 -12240.4481 -116.3647 454483.2252 15.4427 12.7000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1941000 WRITING COORDINATES TO DCD FILE AT STEP 1941000 WRITING COORDINATES TO RESTART FILE AT STEP 1941000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1941000 FINISHED WRITING RESTART VELOCITIES SMD 1941100 -16.9721 -5.57737 -13.7129 0 0 -111.2 PRESSURE: 1941100 -11120.1 221.154 323.227 221.154 -11571.7 -305.248 338.345 -304.739 -12663.4 GPRESSURE: 1941100 936.746 289.998 148.164 18.5588 873.453 -117.436 161.808 -173.68 -781.411 PRESSAVG: 1941100 527.894 42.7755 101.754 42.7755 661.233 -84.4553 116.415 -86.3719 -1160.17 GPRESSAVG: 1941100 536.377 69.5588 90.819 34.6545 655.087 -82.9152 130.829 -97.5162 -1163.38 ENERGY: 1941100 6412.3317 12206.9329 4986.5408 250.1756 -113391.3822 1045.5255 1.3963 0.0000 35058.2653 -53430.2142 307.1587 -88488.4795 -53256.8262 308.2523 -11785.0496 342.9291 454304.4383 9.6531 9.3622 SMD 1941200 -16.9509 -5.56044 -13.7736 0 0 -90.4748 PRESSURE: 1941200 -12095.6 497.55 386.118 497.55 -11903.9 -212.811 396.101 -208.863 -13533.5 GPRESSURE: 1941200 325.099 362.048 361.389 361.52 441.492 -220.741 200.036 -184.569 -1365.11 PRESSAVG: 1941200 505.236 41.364 76.8734 41.364 653.749 -101.442 89.6813 -99.8359 -1079.61 GPRESSAVG: 1941200 498.387 32.8381 95.7796 46.5023 663.031 -103.228 87.1345 -98.4409 -1081.68 ENERGY: 1941200 6366.1597 12204.9466 5051.6749 250.9083 -113334.6831 1014.2927 1.7854 0.0000 35039.8107 -53405.1048 306.9970 -88444.9155 -53216.7682 307.9115 -12511.0043 -199.5078 454692.5526 26.4587 26.5808 SMD 1941300 -16.7963 -5.05211 -13.6713 0 0 -126.334 PRESSURE: 1941300 -12235.8 284.59 -21.4214 284.59 -11917.5 -417.445 -8.20236 -415.539 -13369.8 GPRESSURE: 1941300 230.047 34.2908 99.8816 45.8037 541.384 -187.194 -96.5516 -263.91 -1257.9 PRESSAVG: 1941300 491.109 140.928 216.763 140.928 706.018 -121.224 228.099 -115.615 -1140.29 GPRESSAVG: 1941300 496.934 135.863 209.771 128.817 699.602 -128.545 221.468 -113.915 -1139.63 ENERGY: 1941300 6274.2407 12175.1199 5027.9301 233.3696 -113059.3063 966.6731 1.5934 0.0000 35043.4435 -53336.9360 307.0289 -88380.3796 -53150.9957 307.0453 -12507.6897 -162.1573 455157.3230 18.9461 18.9674 SMD 1941400 -16.9134 -4.60229 -13.7234 0 0 -108.59 PRESSURE: 1941400 -11673.3 272.984 330.647 272.984 -11993.4 -232.145 343.849 -222.501 -13269.4 GPRESSURE: 1941400 685.936 137.28 261.533 -34.2806 598.587 -238.846 181.721 -91.3276 -894.068 PRESSAVG: 1941400 461.65 108.896 132.922 108.896 533.072 -67.3748 144.021 -59.538 -1021.11 GPRESSAVG: 1941400 453.252 120.338 124.892 108.581 536.306 -50.9682 150.821 -68.6198 -1029.73 ENERGY: 1941400 6355.0501 12141.7900 5003.4013 257.8153 -113476.8716 1253.2999 2.5100 0.0000 35158.1288 -53304.8762 308.0337 -88463.0050 -53116.4385 307.2279 -12312.0333 130.1519 455242.1264 -8.7965 -13.3907 SMD 1941500 -16.5905 -4.53248 -13.5052 0 0 -184.746 PRESSURE: 1941500 -11822.9 299.724 413.319 299.724 -11711 287.389 430.174 300.122 -12912.1 GPRESSURE: 1941500 639.322 1.10971 289.809 203.151 586.134 137.356 298.087 254.23 -900.986 PRESSAVG: 1941500 481.697 101.338 149.094 101.338 563.754 -25.1733 163.959 -14.9824 -1074.31 GPRESSAVG: 1941500 483.057 92.8345 147.048 109.289 560.814 -36.3447 152.56 -3.71875 -1060.79 ENERGY: 1941500 6274.4343 12167.7275 4973.2876 244.0173 -113745.5391 1348.8821 2.5219 0.0000 35394.7410 -53339.9273 310.1067 -88734.6684 -53151.8920 308.6542 -12148.6600 108.1565 453650.4896 -9.6197 -5.6389 SMD 1941600 -16.7479 -4.44966 -13.4388 0 0 -208.151 PRESSURE: 1941600 -11039.8 58.2445 -45.2168 58.2445 -11724.9 -160.701 -32.2912 -163.498 -12607.6 GPRESSURE: 1941600 831.891 39.0371 147.2 181.112 755.904 106.412 16.2064 -37.6411 -959.416 PRESSAVG: 1941600 516.241 164.39 157.656 164.39 502.568 -4.6345 174.153 1.45127 -905.746 GPRESSAVG: 1941600 512.253 164.817 170.106 160.692 502.079 0.143377 176.581 -5.22474 -909.72 ENERGY: 1941600 6245.5825 12198.0535 5028.0427 243.8883 -113143.9695 938.6130 2.1037 0.0000 35197.5338 -53290.1520 308.3789 -88487.6858 -53106.3260 308.4752 -11790.7764 209.4599 455699.5953 37.6878 34.8705 SMD 1941700 -17.1424 -4.73358 -13.7109 0 0 -113.972 PRESSURE: 1941700 -11438.2 321.06 225.05 321.06 -12044.1 174.349 232.827 176.435 -13568 GPRESSURE: 1941700 474.795 382.933 273.123 187.481 341.945 161.516 145.695 53.3709 -1646.17 PRESSAVG: 1941700 514.215 163.662 123.537 163.662 573.15 22.772 133.828 20.3291 -1137.38 GPRESSAVG: 1941700 512.789 167.179 121.762 171.112 576.564 26.3479 135.979 16.4512 -1137.19 ENERGY: 1941700 6376.6220 12251.2286 4934.2700 252.6450 -113230.6931 1124.1984 1.2029 0.0000 34991.4132 -53299.1131 306.5730 -88290.5263 -53120.4787 307.6764 -12350.0954 -276.4775 455256.4061 -16.6712 -15.9465 SMD 1941800 -16.8984 -5.22624 -13.9834 0 0 -19.6466 PRESSURE: 1941800 -11970.2 274.976 -51.8615 274.976 -11551.3 155.234 -38.6068 158.686 -13274.2 GPRESSURE: 1941800 128.364 -34.5969 73.1207 153.628 688.127 -43.7816 60.5966 -116.747 -1484.17 PRESSAVG: 1941800 525.43 243.45 246.029 243.45 567.742 13.4725 255.705 15.3467 -1143.24 GPRESSAVG: 1941800 533.069 239.997 234.16 246.218 566.305 3.83879 245.577 16.2089 -1149.26 ENERGY: 1941800 6340.3265 12285.8067 4931.8875 239.2826 -113156.3878 808.4064 1.5395 0.0000 35168.9389 -53380.1997 308.1284 -88549.1387 -53203.5623 308.4733 -12265.2240 -222.5591 454830.4372 -16.6877 -16.6284 SMD 1941900 -16.5857 -5.06516 -13.6947 0 0 -120.309 PRESSURE: 1941900 -11452.4 476.998 203.044 476.998 -11224.5 -407.086 210.675 -404.553 -13371 GPRESSURE: 1941900 795.451 243.627 437.959 100.583 956.496 -267.292 193.148 -118.046 -1374.8 PRESSAVG: 1941900 570.083 194.565 147.546 194.565 735.149 -36.694 158.999 -37.0133 -1206.15 GPRESSAVG: 1941900 571.615 187.912 152.213 186.928 730.556 -29.7436 173.341 -37.0375 -1205.84 ENERGY: 1941900 6322.1053 12124.0621 5037.7622 246.4905 -113590.0056 1364.0809 1.5767 0.0000 35068.5437 -53425.3842 307.2488 -88493.9279 -53242.0794 308.5334 -12015.9820 125.7171 453989.8350 33.0286 32.1114 SMD 1942000 -17.0657 -4.69684 -13.4632 0 0 -201.06 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1942000 -11923.6 324.346 9.49846 324.346 -11821.1 -209.477 17.5162 -204.992 -12978.1 GPRESSURE: 1942000 539.69 117.371 63.9505 245.506 408.911 -150.368 105.248 -69.042 -1055.36 PRESSAVG: 1942000 599.508 139.165 202.595 139.165 533.911 -240.97 209.888 -237.364 -1150.71 GPRESSAVG: 1942000 599.798 142.989 199.865 144.572 540.023 -242.905 199.779 -227.788 -1145.73 TIMING: 1942000 CPU: 15659.1, 0.0229588/step Wall: 15659.1, 0.0229588/step, 33.9089 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1942000 6400.9524 12120.2612 5024.6730 258.5433 -113652.2756 1313.9853 1.1998 0.0000 35205.0060 -53327.6546 308.4444 -88532.6606 -53144.4938 308.4974 -12240.9457 -35.5857 453850.0349 -5.7638 -1.9685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1942000 WRITING COORDINATES TO DCD FILE AT STEP 1942000 WRITING COORDINATES TO RESTART FILE AT STEP 1942000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1942000 FINISHED WRITING RESTART VELOCITIES SMD 1942100 -16.9142 -4.32552 -13.4685 0 0 -199.57 PRESSURE: 1942100 -11454.8 318.221 149.133 318.221 -11576.8 -252.005 154.937 -245.966 -12477 GPRESSURE: 1942100 1039.34 270.008 -3.74587 185.209 830.383 -133.631 161.063 -191.418 -379.085 PRESSAVG: 1942100 565.656 150.619 67.6411 150.619 509.662 -112.158 75.6103 -109.144 -1086.46 GPRESSAVG: 1942100 566.661 156.996 74.0578 150.566 520.267 -113.078 70.6113 -112.067 -1091.67 ENERGY: 1942100 6310.9617 12150.1171 4956.2752 246.3441 -113788.0020 1515.9509 0.7598 0.0000 35265.8369 -53341.7564 308.9773 -88607.5933 -53161.9622 308.2618 -11836.1975 496.8796 454806.3594 -3.7139 -1.5820 SMD 1942200 -16.7211 -4.29968 -13.5227 0 0 -181.097 PRESSURE: 1942200 -12432.7 185.319 314.175 185.319 -11593.9 -355.445 329.742 -332.899 -13290.4 GPRESSURE: 1942200 -71.9077 77.7888 145.104 199.543 529.298 -262.741 429.96 -274.585 -1305.03 PRESSAVG: 1942200 579.641 155.692 34.0279 155.692 581.257 -30.5148 44.8098 -13.0688 -1130.94 GPRESSAVG: 1942200 571.488 156.978 34.9761 147.105 570.227 -22.2719 48.9538 -12.0121 -1120.17 ENERGY: 1942200 6337.5826 12311.0999 4960.8746 238.6159 -113574.1560 1297.3876 2.2064 0.0000 35111.1367 -53315.2522 307.6219 -88426.3889 -53129.6933 308.5632 -12439.0020 -282.5459 454856.7108 9.9863 7.1835 SMD 1942300 -17.1621 -4.1481 -14.1844 0 -0 48.4112 PRESSURE: 1942300 -11773.5 65.8729 -32.8479 65.8729 -11157.7 -374.036 -27.0014 -344.574 -12562.3 GPRESSURE: 1942300 330.091 -100.803 -31.0086 -34.4654 956.834 -374.176 -22.0275 -138.911 -580.538 PRESSAVG: 1942300 512.379 127.657 41.1671 127.657 500.987 -106.386 54.0761 -79.0095 -1026.8 GPRESSAVG: 1942300 523.374 131.153 39.09 130.046 501.846 -107.351 53.2535 -84.9905 -1042.68 ENERGY: 1942300 6279.1257 12264.5793 5018.9613 239.6838 -113404.2477 1197.5369 2.3271 0.0000 35164.0962 -53237.9375 308.0859 -88402.0337 -53049.7059 309.0918 -11831.1249 235.4622 455456.6635 -4.4769 -5.8194 SMD 1942400 -17.0527 -4.4327 -14.4692 0 -0 147.025 PRESSURE: 1942400 -12234 406.263 -8.74813 406.263 -11444.3 -256.31 -0.487411 -238.669 -12794.8 GPRESSURE: 1942400 -48.5846 171.451 -23.315 255.689 519.056 -21.6327 16.1221 -136.777 -1121.92 PRESSAVG: 1942400 431.462 108.8 2.94963 108.8 660.997 -65.8802 8.38855 -41.1102 -1083.2 GPRESSAVG: 1942400 431.13 109.297 -0.144688 113.33 668.984 -65.5706 14.4552 -28.6491 -1076.09 ENERGY: 1942400 6364.9932 12357.5425 4993.2780 257.0356 -113455.9341 1077.8729 1.3080 0.0000 35229.1725 -53174.7315 308.6561 -88403.9039 -52991.9558 308.3911 -12157.7131 -217.1491 455719.1122 3.0859 8.0091 SMD 1942500 -16.9211 -4.53358 -14.4789 0 -0 150.035 PRESSURE: 1942500 -12062.7 169.685 213.479 169.685 -11327.7 -264.716 218.376 -268.561 -12720 GPRESSURE: 1942500 351.865 61.5667 288.415 37.7116 996.567 -181.215 327.008 -60.5364 -1040.37 PRESSAVG: 1942500 439.833 133.547 -9.34612 133.547 746.508 -35.3066 -4.19779 -27.9033 -1201.43 GPRESSAVG: 1942500 434.889 131.668 -5.27027 129.963 744.552 -33.772 -2.13262 -33.3228 -1203.35 ENERGY: 1942500 6305.6877 12287.2267 5034.1184 259.6403 -113172.0512 993.9362 0.6757 0.0000 35056.1741 -53234.5920 307.1404 -88290.7662 -53046.6503 308.7434 -12036.8153 102.6873 455951.0631 -5.0297 -7.9705 SMD 1942600 -16.7217 -4.40573 -14.184 0 -0 47.2458 PRESSURE: 1942600 -12078.7 -2.13783 -68.4437 -2.13783 -11289.5 -611.647 -61.0555 -618.97 -12865.9 GPRESSURE: 1942600 634.111 -73.6325 52.7084 -43.5576 1170.93 -335.666 16.4906 -278.032 -873.29 PRESSAVG: 1942600 393.832 52.4244 -4.35545 52.4244 802.565 -167.067 3.14422 -172.304 -1224.61 GPRESSAVG: 1942600 393.639 55.0413 -2.43269 52.9124 803.103 -167.96 -3.81079 -172.719 -1222.68 ENERGY: 1942600 6315.9279 12277.4573 5012.4298 239.7325 -113788.8359 1452.3061 1.3059 0.0000 35210.6899 -53278.9865 308.4942 -88489.6764 -53095.1675 308.7246 -12078.0531 310.5847 455022.4033 -9.4056 -8.6470 SMD 1942700 -16.7934 -4.30949 -13.9526 0 0 -33.4887 PRESSURE: 1942700 -12206.8 31.071 2.80968 31.071 -11318 -265.943 5.94727 -271.349 -13461.3 GPRESSURE: 1942700 464.763 38.1016 174.072 12.0365 841.714 -23.0922 170.96 -13.5216 -1373.72 PRESSAVG: 1942700 566.875 69.6924 17.6134 69.6924 771.943 -118.524 22.8042 -122.836 -1271.6 GPRESSAVG: 1942700 560.651 68.6993 15.1084 74.7942 761.488 -124.171 26.9759 -116.691 -1267.09 ENERGY: 1942700 6421.6369 12109.6647 5050.3533 243.0197 -113566.4700 1327.6098 1.5271 0.0000 35201.5853 -53211.0732 308.4144 -88412.6585 -53026.2873 309.7459 -12328.6944 -22.4142 454851.7036 22.4060 18.3495 SMD 1942800 -16.8462 -4.28736 -14.0798 0 -0 10.3426 PRESSURE: 1942800 -11833.6 266.889 224.155 266.889 -11579.7 -168.261 218.96 -171.233 -13716.8 GPRESSURE: 1942800 851.645 361.477 363.706 153.432 881.423 -214.812 323.893 -171.172 -1253.46 PRESSAVG: 1942800 502.605 151.273 93.3539 151.273 758.558 -68.7334 92.1147 -71.1169 -1241.49 GPRESSAVG: 1942800 500.8 155.996 94.4992 147.983 768.404 -60.4727 88.8754 -76.7905 -1245.12 ENERGY: 1942800 6431.1011 12261.4798 5043.1027 268.8554 -113644.8639 1316.9793 1.1667 0.0000 35096.7294 -53225.4495 307.4957 -88322.1789 -53045.7183 308.9089 -12376.6845 159.8679 453816.7256 6.5589 8.0271 SMD 1942900 -16.3521 -3.82023 -13.8958 0 0 -53.9303 PRESSURE: 1942900 -11482.9 -85.7106 122.755 -85.7106 -11826.4 -197.438 123.834 -197.25 -13491.3 GPRESSURE: 1942900 534.576 -5.81244 83.3645 24.7125 374.764 -140.77 135.157 -121.071 -1237.9 PRESSAVG: 1942900 574.394 115.612 59.0601 115.612 747.784 -32.2416 57.3046 -38.0019 -1333.07 GPRESSAVG: 1942900 568.135 114.399 62.5409 125.086 742.109 -45.0861 53.21 -47.775 -1326.68 ENERGY: 1942900 6289.9468 12286.2459 5064.0802 248.9405 -113660.3960 1441.4035 0.7030 0.0000 35127.5392 -53201.5369 307.7657 -88329.0761 -53016.4980 308.7786 -12266.8893 -109.5194 455329.5888 -3.6322 -5.4781 SMD 1943000 -16.4609 -3.87487 -14.1263 0 -0 25.8009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1943000 -11559 67.8898 22.2016 67.8898 -11311.1 -180.196 16.4078 -178.84 -12924.9 GPRESSURE: 1943000 750.756 15.2558 122.216 15.1651 772.916 -121.428 35.3419 -186.866 -954.447 PRESSAVG: 1943000 511.252 54.8519 21.4735 54.8519 738.761 -77.3042 20.0553 -75.3714 -1226.2 GPRESSAVG: 1943000 522.883 54.5784 15.9331 47.429 730.113 -76.0442 39.3739 -70.9713 -1223.47 TIMING: 1943000 CPU: 15682.1, 0.0229836/step Wall: 15682.1, 0.0229836/step, 33.9391 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1943000 6355.0215 12265.9777 4989.2123 252.2357 -113428.0986 1258.4440 0.8926 0.0000 35157.0446 -53149.2702 308.0242 -88306.3148 -52968.8076 308.6122 -11931.6787 189.7415 455478.8320 7.9371 9.8432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1943000 WRITING COORDINATES TO DCD FILE AT STEP 1943000 WRITING COORDINATES TO RESTART FILE AT STEP 1943000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1943000 FINISHED WRITING RESTART VELOCITIES SMD 1943100 -16.7145 -4.26143 -14.0193 0 0 -11.7171 PRESSURE: 1943100 -11241.5 238.104 182.934 238.104 -11417.7 -99.7424 176.558 -92.3326 -13484.8 GPRESSURE: 1943100 743.288 11.4453 206.227 244.667 737.929 -175.817 143.298 45.5544 -1008.87 PRESSAVG: 1943100 631.438 188.012 56.3209 188.012 615.757 74.221 51.7496 77.2962 -1240.13 GPRESSAVG: 1943100 628.386 186.303 62.1271 186.743 636.774 85.0133 36.7198 82.4873 -1241.65 ENERGY: 1943100 6382.7770 12211.9521 4981.2254 259.1311 -113484.3379 1229.8070 0.6599 0.0000 35230.8654 -53187.9201 308.6709 -88418.7854 -53011.2671 308.9549 -12048.0108 157.4490 455054.8407 2.3554 7.8353 SMD 1943200 -16.9783 -4.77224 -13.9022 0 0 -52.751 PRESSURE: 1943200 -11968.8 -24.604 -96.3483 -24.604 -11861.7 211.163 -99.9472 215.984 -13740.8 GPRESSURE: 1943200 310.495 8.23243 65.3831 -7.30674 417.765 54.5575 -91.8172 40.7021 -1410.09 PRESSAVG: 1943200 553.472 -41.2865 -12.7282 -41.2865 599.577 -50.9317 -16.8758 -42.6918 -1176.2 GPRESSAVG: 1943200 564.79 -46.1049 -14.1231 -46.225 583.777 -54.9397 -15.1901 -40.1632 -1180.05 ENERGY: 1943200 6380.4917 12140.4111 4987.7845 240.2596 -113179.1324 1035.2294 0.7161 0.0000 35198.6850 -53195.5552 308.3890 -88394.2401 -53008.0481 308.7487 -12523.7925 -227.2774 454634.2563 -7.7154 -10.4951 LDB: ============= START OF LOAD BALANCING ============== 15694.3 LDB: ============== END OF LOAD BALANCING =============== 15694.3 SMD 1943300 -17.023 -5.18793 -14.2653 0 -0 73.0568 PRESSURE: 1943300 -11581.9 -32.6643 230.907 -32.6643 -11006.5 294.564 237.068 288.463 -13301.6 GPRESSURE: 1943300 828.117 -80.6188 85.1398 -75.0608 1270.79 135.853 177.94 53.6331 -1048.51 PRESSAVG: 1943300 522.757 -78.1037 132.114 -78.1037 676.862 64.9169 134.193 62.8152 -1158.68 GPRESSAVG: 1943300 518.723 -74.8341 130.592 -62.3195 674.214 55.1449 126.937 51.4059 -1161.12 ENERGY: 1943300 6292.2915 12067.1796 4975.7548 257.7136 -113344.7320 1274.0184 0.7725 0.0000 35255.8621 -53221.1394 308.8899 -88477.0015 -53035.5690 308.9535 -11963.3628 350.1338 455172.4003 13.6458 10.6055 LDB: ============= START OF LOAD BALANCING ============== 15696.6 LDB: TIME 15696.6 LOAD: AVG 1.50392 MAX 1.53393 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22098 LDB: TIME 15696.6 LOAD: AVG 1.50392 MAX 1.53393 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22098 LDB: ============== END OF LOAD BALANCING =============== 15696.6 SMD 1943400 -16.9922 -5.32522 -14.4239 0 -0 127.821 PRESSURE: 1943400 -12113.7 94.6419 8.21971 94.6419 -11802.1 -304.601 24.0562 -303.25 -13656.9 GPRESSURE: 1943400 459.115 -116.389 -128.945 150.426 774.863 -293.081 -1.59758 -415.28 -1253.89 PRESSAVG: 1943400 596.623 36.5998 91.7102 36.5998 705.663 21.6019 102.902 18.0552 -1259.94 GPRESSAVG: 1943400 586.197 33.4155 93.6213 23.3516 708.358 28.9286 110.644 22.8292 -1257.98 ENERGY: 1943400 6367.9665 12041.0635 5049.8005 270.1538 -113325.6875 1311.8137 1.7426 0.0000 34967.0981 -53316.0487 306.3600 -88283.1469 -53131.8863 307.9412 -12524.2407 -6.6370 455649.6921 14.1153 12.1898 SMD 1943500 -17.3555 -5.18297 -14.2825 0 -0 78.3322 PRESSURE: 1943500 -11821.6 -208.913 58.2592 -208.913 -11769.5 15.1025 81.899 8.25291 -13444.7 GPRESSURE: 1943500 472.78 -257.265 -103.182 -14.9236 524.931 -16.834 -81.277 80.1905 -1405.62 PRESSAVG: 1943500 537.813 -29.4273 141.46 -29.4273 650.281 -3.53032 161.431 -6.72114 -1189.45 GPRESSAVG: 1943500 542.53 -31.9154 145.251 -29.8024 656.627 1.49845 152.284 -5.8218 -1197.33 ENERGY: 1943500 6295.8812 12320.5531 4986.9611 250.8134 -113572.0091 1260.9634 2.8377 0.0000 35152.6933 -53301.3059 307.9860 -88453.9992 -53115.3592 308.2406 -12345.2545 -135.9702 456180.6298 -0.4516 0.6101 SMD 1943600 -17.6161 -5.38522 -14.1822 0 -0 43.1475 PRESSURE: 1943600 -11394.3 -236.622 180.887 -236.622 -11602.1 137.399 203.276 131.392 -13174.5 GPRESSURE: 1943600 669.359 -240.7 1.35388 -100.652 529.644 278.448 116.873 198.452 -1130.14 PRESSAVG: 1943600 495.454 -31.4601 49.4856 -31.4601 614.727 51.662 75.194 46.5078 -1147.71 GPRESSAVG: 1943600 490.826 -28.98 49.6367 -22.8377 606.897 40.1483 70.1172 58.7602 -1140.64 ENERGY: 1943600 6286.9266 12149.3976 4984.2976 257.5275 -113402.0802 1187.9439 3.1321 0.0000 35159.7553 -53373.0997 308.0479 -88532.8550 -53184.1297 308.0800 -12056.9428 22.9528 455990.5030 -12.5097 -14.3071 SMD 1943700 -17.5955 -5.63785 -14.1217 0 -0 21.7919 PRESSURE: 1943700 -11851.4 -49.064 -54.6185 -49.064 -11908.3 -5.14169 -42.4021 0.824003 -14006.7 GPRESSURE: 1943700 124.87 -52.5642 -102.501 110.962 396.85 -111.088 -147.843 -47.2129 -2013.79 PRESSAVG: 1943700 595.733 -40.1949 55.4902 -40.1949 681.241 124.092 71.5936 126.845 -1283.93 GPRESSAVG: 1943700 597.683 -33.035 40.6767 -54.6389 686.798 131.728 85.3131 119.91 -1282 ENERGY: 1943700 6439.8553 12251.1781 5040.6245 260.9013 -113646.4148 1223.5020 1.9969 0.0000 35105.8749 -53322.4819 307.5758 -88428.3568 -53134.7019 308.1287 -12588.7850 -497.3553 455888.2425 -2.3171 0.8285 SMD 1943800 -17.9487 -5.74084 -13.8264 0 0 -81.1421 PRESSURE: 1943800 -11137.9 -288.095 327.24 -288.095 -11280.7 -8.02038 342.2 -4.95471 -12649 GPRESSURE: 1943800 927.522 -44.4259 128.319 -284.76 1009.59 -131.197 239.364 65.2003 -853.124 PRESSAVG: 1943800 618.307 27.0999 105.328 27.0999 638.411 24.2889 120.633 28.2973 -1266 GPRESSAVG: 1943800 626.169 27.198 104.639 26.9765 643.716 17.5508 113.543 22.7986 -1274.38 ENERGY: 1943800 6352.9508 12158.2349 5049.8857 255.0917 -113457.6543 1356.7825 1.7998 0.0000 35012.2601 -53270.6488 306.7556 -88282.9089 -53090.6165 308.7445 -11689.1828 361.3279 455704.5243 -3.0941 -1.4999 SMD 1943900 -17.8951 -5.46057 -14.0253 0 0 -12.4042 PRESSURE: 1943900 -11455.7 356.858 127.521 356.858 -11125.6 531.779 142.368 538.742 -13036.8 GPRESSURE: 1943900 802.035 209.616 32.4123 58.1323 831.409 227.902 -9.90385 261.566 -1261.82 PRESSAVG: 1943900 550.928 46.3662 113.422 46.3662 741.74 20.0641 130.35 24.2507 -1283.53 GPRESSAVG: 1943900 551.583 41.2207 119.099 51.6331 735.096 25.0311 142.015 22.1742 -1284.96 ENERGY: 1943900 6450.4036 12328.8875 4983.0769 246.5558 -113597.4718 1322.3651 1.7034 0.0000 35058.2559 -53206.2236 307.1586 -88264.4795 -53032.6880 308.3627 -11872.6631 123.8744 455874.5833 3.0458 0.5721 SMD 1944000 -17.8426 -5.51715 -14.1868 0 -0 43.3377 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1944000 -11619.8 140.692 76.8762 140.692 -11683.6 166.536 91.7468 167.124 -13884.9 GPRESSURE: 1944000 915.413 -138.131 66.7841 126.928 648.464 -82.0891 -44.5425 124.392 -1572.26 PRESSAVG: 1944000 682.977 -3.60792 38.4653 -3.60792 664.073 -47.6034 53.5905 -44.2445 -1317.31 GPRESSAVG: 1944000 681.996 -2.75065 49.4819 -8.16976 666.456 -50.2458 41.2995 -39.7624 -1308.92 TIMING: 1944000 CPU: 15705.1, 0.0229899/step Wall: 15705.1, 0.0229899/step, 33.942 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1944000 6409.9745 12103.5110 5043.8770 248.6927 -113500.8963 1342.2446 1.6345 0.0000 35318.9218 -53032.0402 309.4424 -88350.9620 -52848.1098 308.7986 -12396.1088 -2.7941 455264.5011 9.9125 13.1779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1944000 WRITING COORDINATES TO DCD FILE AT STEP 1944000 WRITING COORDINATES TO RESTART FILE AT STEP 1944000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1944000 FINISHED WRITING RESTART VELOCITIES SMD 1944100 -17.4248 -5.22201 -14.0621 0 0 -0.299133 PRESSURE: 1944100 -11763.8 149.251 -348.087 149.251 -11561.4 2.85468 -334.098 20.1793 -13826.1 GPRESSURE: 1944100 505.19 82.8688 -94.8488 311.431 592.312 -150.113 -211.722 6.47546 -1589.9 PRESSAVG: 1944100 677.161 38.7228 -41.7491 38.7228 679.413 -8.98684 -27.2976 -0.457154 -1318.58 GPRESSAVG: 1944100 673.026 38.2192 -46.1381 56.6591 682.514 -11.2241 -22.3517 -3.06407 -1318.53 ENERGY: 1944100 6434.3550 12176.8280 4994.9170 247.6289 -113163.5964 1104.7846 2.4770 0.0000 35198.4205 -53004.1854 308.3867 -88202.6059 -52820.1452 309.6183 -12383.7449 -164.1343 455975.8600 12.6642 12.3364 SMD 1944200 -16.4214 -4.89037 -13.6587 0 0 -140.791 PRESSURE: 1944200 -11494 281.469 -348.342 281.469 -11590.4 4.01722 -331.544 17.2335 -13662.4 GPRESSURE: 1944200 519.121 316.426 -177.532 117.586 660.958 35.1071 -196.135 53.8964 -1443.85 PRESSAVG: 1944200 661.044 109.833 -79.9845 109.833 627.116 10.279 -63.4121 27.6791 -1356.19 GPRESSAVG: 1944200 655.851 107.949 -91.6208 98.5336 626.725 14.9756 -57.872 27.0062 -1355.47 ENERGY: 1944200 6359.3665 12215.0121 5036.4174 265.7994 -113335.8633 1273.7270 3.8202 0.0000 35224.4520 -52957.2687 308.6147 -88181.7207 -52773.9010 309.0868 -12248.9441 -87.9238 455260.5838 -22.6769 -24.2968 SMD 1944300 -16.0282 -4.59891 -13.7089 0 0 -123.724 PRESSURE: 1944300 -11303.3 206.156 98.9635 206.156 -11720.8 -230.473 106.021 -227.848 -13601.8 GPRESSURE: 1944300 1106.93 141.495 3.95293 159.184 570.082 -311.305 -107.774 -32.1127 -1310.66 PRESSAVG: 1944300 743.969 83.0373 82.1148 83.0373 583.052 -49.7911 92.4623 -38.6742 -1352.28 GPRESSAVG: 1944300 754.386 79.1845 80.6976 76.7193 577.637 -50.5682 89.7329 -25.8412 -1345.77 ENERGY: 1944300 6305.8204 12236.2278 4999.1649 256.5998 -113240.9910 1107.1217 0.8018 0.0000 35365.0093 -52970.2452 309.8462 -88335.2545 -52782.8004 309.4675 -12208.6335 122.1150 454514.2633 -8.4205 -4.5822 SMD 1944400 -16.4576 -4.75353 -13.9212 0 0 -50.2986 PRESSURE: 1944400 -11535.6 296.728 -9.33866 296.728 -11782 65.4944 8.09564 70.0476 -13321.7 GPRESSURE: 1944400 694.517 -23.0983 175.963 179.048 692.238 -176.965 -59.9124 -160.342 -1302.26 PRESSAVG: 1944400 723.486 110.004 30.7313 110.004 655.477 19.5493 42.6935 19.8379 -1370.48 GPRESSAVG: 1944400 718.631 111.162 33.5604 113.511 657.357 27.2886 35.9563 13.1024 -1373.24 ENERGY: 1944400 6371.1881 12267.9110 5032.2545 260.0652 -113450.9998 1202.5145 1.6244 0.0000 35390.4292 -52925.0131 310.0689 -88315.4423 -52740.7307 310.2873 -12213.1135 28.1635 454904.1661 2.8286 0.9159 SMD 1944500 -16.6283 -5.0619 -13.9304 0 0 -47.4517 PRESSURE: 1944500 -12332.7 154.105 238.242 154.105 -12125.9 75.3524 253.913 80.9131 -13888.9 GPRESSURE: 1944500 -54.8109 4.84543 281.421 55.2172 358.7 -104.163 158.808 198.376 -1859.39 PRESSAVG: 1944500 644.163 126.96 140.843 126.96 717.687 -37.3966 157.592 -31.0518 -1331.21 GPRESSAVG: 1944500 654.039 127.803 153.25 123.803 715.464 -50.275 148.466 -42.0594 -1337.62 ENERGY: 1944500 6378.5279 12282.4013 5056.8572 233.5083 -112954.0215 796.8724 2.5653 0.0000 35331.4630 -52871.8260 309.5523 -88203.2891 -52675.0650 309.8665 -12782.4907 -518.4990 455436.6225 10.2121 10.6278 SMD 1944600 -16.8127 -5.03125 -14.0825 0 -0 5.02879 PRESSURE: 1944600 -11508.2 -52.2628 -89.5013 -52.2628 -11389.9 66.3224 -83.0495 73.6377 -13198.9 GPRESSURE: 1944600 822.048 6.15791 -75.9374 -67.7011 899.41 -17.5883 26.8986 -98.1459 -1066.83 PRESSAVG: 1944600 606.782 60.7654 146.222 60.7654 619.743 23.4646 157.441 30.491 -1223.6 GPRESSAVG: 1944600 594.638 62.0942 140.837 74.4598 617.988 22.823 160.001 35.3605 -1224.9 ENERGY: 1944600 6261.8081 12390.1740 5018.2654 227.5138 -113231.5267 1234.9411 2.0030 0.0000 35212.6576 -52884.1637 308.5114 -88096.8213 -52696.4499 309.3525 -12032.3393 218.2091 454269.1581 0.9744 -4.0905 SMD 1944700 -16.0193 -5.12107 -14.2282 0 -0 55.3056 PRESSURE: 1944700 -12205.4 434.588 123.51 434.588 -11591.7 320.545 136.882 333.033 -13324.7 GPRESSURE: 1944700 80.5213 328.765 139.573 201.738 234.228 155.987 163.709 12.6087 -1674.36 PRESSAVG: 1944700 562.894 105.491 185.833 105.491 679.98 10.1774 194.738 17.7311 -1190.63 GPRESSAVG: 1944700 566.23 110.382 185.997 92.2904 666.023 26.7943 204.245 14.0266 -1186.34 ENERGY: 1944700 6412.3446 12232.3488 5034.0439 266.8340 -112685.0272 865.5766 2.3735 0.0000 35020.5512 -52850.9545 306.8283 -87871.5057 -52665.5873 309.1040 -12373.9130 -453.2041 456581.0011 17.4135 15.3054 SMD 1944800 -16.3415 -4.64636 -14.0346 0 0 -12.3071 PRESSURE: 1944800 -11439.6 284.254 158.105 284.254 -10663.4 265.404 175.565 281.582 -12360 GPRESSURE: 1944800 1067.54 162.332 237.06 153.06 1101.16 122.346 232.37 177.352 -539.952 PRESSAVG: 1944800 577.092 102.392 83.6073 102.392 695.179 20.1739 100.725 32.2776 -1289.46 GPRESSAVG: 1944800 576.581 89.3401 77.2879 104.106 709.388 11.5271 96.3779 37.5275 -1295.33 ENERGY: 1944800 6387.9113 12224.0620 5076.4286 244.9509 -113224.0746 1255.9772 3.1004 0.0000 35173.9398 -52857.7044 308.1722 -88031.6442 -52677.7122 310.0558 -11487.6797 542.9140 454580.1712 -5.7310 -3.1199 SMD 1944900 -16.8793 -4.64037 -14.428 0 -0 124.009 PRESSURE: 1944900 -11360.6 256.286 72.9598 256.286 -11480.5 -349.46 79.0337 -333.066 -13335.3 GPRESSURE: 1944900 655.652 -13.1964 234.222 173.474 582.618 -299.665 200.419 -196.466 -1325.54 PRESSAVG: 1944900 627.002 94.669 121.53 94.669 688.704 16.4872 135.692 32.35 -1281.58 GPRESSAVG: 1944900 633.474 101.306 126.184 99.1954 694.715 19.8606 144.361 38.5601 -1276.23 ENERGY: 1944900 6436.0918 12167.2588 5038.4756 254.5712 -113217.2761 1082.1042 2.4320 0.0000 35319.6481 -52916.6942 309.4488 -88236.3424 -52732.3017 309.8120 -12058.8160 -29.0916 455030.8031 11.3746 17.3184 SMD 1945000 -16.8242 -4.96547 -14.169 0 -0 33.7035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1945000 -11373.5 166.476 522.582 166.476 -11764.7 206.351 531.364 210.313 -13441.9 GPRESSURE: 1945000 478.841 143.37 454.371 29.9276 269.514 237.718 504.983 160.544 -1392.13 PRESSAVG: 1945000 583.116 76.8134 187.206 76.8134 703.117 46.104 193.383 54.8322 -1327.22 GPRESSAVG: 1945000 578.871 88.8916 188.053 74.2796 702.932 36.71 179.977 56.8278 -1330.61 TIMING: 1945000 CPU: 15728.1, 0.022972/step Wall: 15728.1, 0.022972/step, 33.9093 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1945000 6295.3495 12275.3443 4999.9254 264.2589 -113079.5146 917.7158 1.3190 0.0000 35437.7849 -52887.8168 310.4838 -88325.6017 -52698.1879 309.8347 -12193.3643 -214.5906 455754.6798 -13.6625 -16.2704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1945000 WRITING COORDINATES TO DCD FILE AT STEP 1945000 WRITING COORDINATES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART VELOCITIES SMD 1945100 -16.9948 -5.15491 -14.0038 0 0 -24.0267 PRESSURE: 1945100 -11312.3 95.5377 88.0724 95.5377 -11344.6 -67.8078 96.3571 -64.4409 -13086 GPRESSURE: 1945100 988.096 137.418 202.887 -32.1621 1155.05 30.9345 226.838 -14.7455 -851.488 PRESSAVG: 1945100 512.326 -9.32742 145.974 -9.32742 608.347 -52.9987 153.542 -48.1912 -1139.6 GPRESSAVG: 1945100 513.047 -19.1612 138.499 -3.35036 612.488 -45.6978 158.195 -54.2591 -1136.16 ENERGY: 1945100 6380.1681 12215.6223 5025.0289 259.7822 -113354.0640 1274.6552 1.8941 0.0000 35262.8807 -52934.0324 308.9514 -88196.9131 -52749.4932 309.2955 -11914.2739 430.5521 454115.2811 -6.3078 -3.5415 SMD 1945200 -17.433 -5.00524 -14.0472 0 0 -9.30658 PRESSURE: 1945200 -12554.9 202.465 290.917 202.465 -11932.5 230.129 302.181 240.22 -13625.2 GPRESSURE: 1945200 -76.2752 -6.70243 396.588 57.7957 280.496 91.5126 365.962 -41.4089 -1728.92 PRESSAVG: 1945200 506.003 67.5464 159.176 67.5464 652.361 120.372 171.428 128.769 -1181.88 GPRESSAVG: 1945200 508.047 75.2329 164.065 56.1645 644.661 115.609 182.095 129.62 -1185.25 ENERGY: 1945200 6470.3025 12325.9938 5021.5623 241.0516 -112991.2754 900.1799 1.4585 0.0000 35113.7789 -52916.9479 307.6451 -88030.7268 -52731.9303 309.2145 -12704.1972 -508.2324 456623.0961 -7.8388 -10.8486 SMD 1945300 -17.1641 -4.88523 -14.332 0 -0 89.2859 PRESSURE: 1945300 -12111.7 -239.875 546.918 -239.875 -12419.2 -62.3706 550.969 -49.9578 -13549.4 GPRESSURE: 1945300 260.066 -134.153 415.706 -119.929 70.9586 -97.9131 321.526 -264.328 -1519.98 PRESSAVG: 1945300 481.374 -30.7315 180.782 -30.7315 620.548 -21.5184 186.283 -11.6109 -1059.59 GPRESSAVG: 1945300 473.341 -37.5159 191.616 -24.3666 623.585 -15.9722 172.408 -8.97128 -1059.66 ENERGY: 1945300 6341.7735 12337.8608 4996.8237 252.4498 -113205.7701 1043.8391 0.9738 0.0000 35352.7106 -52879.3387 309.7385 -88232.0494 -52688.3459 309.7446 -12693.4010 -396.3170 456020.4583 14.1113 12.4215 SMD 1945400 -16.7445 -4.76233 -13.942 0 0 -46.5522 PRESSURE: 1945400 -11833.1 -160.094 498.81 -160.094 -11994.3 59.611 502.905 73.7941 -13841.3 GPRESSURE: 1945400 345.387 -42.328 284.918 21.3087 158.5 125.205 331.127 175.023 -1789.24 PRESSAVG: 1945400 595.171 30.4294 150.461 30.4294 694.302 -8.91182 157.608 2.57982 -1178.09 GPRESSAVG: 1945400 597.197 29.0155 141.359 31.3243 697.001 -10.5927 161.879 2.60602 -1179.87 ENERGY: 1945400 6409.5876 12086.9275 5014.4846 249.7032 -113182.4511 1043.5754 1.1977 0.0000 35459.2394 -52917.7357 310.6718 -88376.9751 -52732.4330 309.9935 -12556.2310 -428.4501 456502.9285 37.1282 38.1111 SMD 1945500 -16.5821 -4.44198 -13.7117 0 0 -126.914 PRESSURE: 1945500 -10962.4 8.79259 27.5205 8.79259 -11687.1 -135.159 38.1807 -121.837 -12884.6 GPRESSURE: 1945500 655.956 18.8168 -0.211464 -31.2618 342.315 207.039 152.556 -85.0015 -1150.28 PRESSAVG: 1945500 687.755 53.0951 101.167 53.0951 431.252 -54.2144 106.716 -39.5478 -1210.88 GPRESSAVG: 1945500 689.042 44.5817 101.467 52.1018 425.872 -52.6586 117.12 -45.8955 -1215.34 ENERGY: 1945500 6324.4863 12226.8162 4993.8426 221.8245 -113290.5166 1237.2287 2.2324 0.0000 35347.7206 -52936.3653 309.6947 -88284.0859 -52750.3876 309.2196 -11844.7177 -50.6703 456811.4953 -30.6231 -33.4762 SMD 1945600 -15.9483 -4.81115 -13.9502 0 0 -44.4073 PRESSURE: 1945600 -10921.4 -416.128 284.987 -416.128 -11552.3 23.9776 294.651 37.757 -12557.7 GPRESSURE: 1945600 841.825 -174.543 220.575 -79.9349 687.52 231.985 171.49 56.3018 -696.573 PRESSAVG: 1945600 613.742 101.531 129.663 101.531 505.832 52.5906 139.483 65.5051 -1174.3 GPRESSAVG: 1945600 616.419 108.054 133.328 102.46 511.106 52.3393 137.858 68.5001 -1167.23 ENERGY: 1945600 6298.4048 12219.6188 4941.7946 234.8747 -113235.4970 1343.9450 1.5488 0.0000 35200.3418 -52994.9686 308.4035 -88195.3105 -52812.1824 309.1531 -11677.1074 277.5906 456670.0982 -18.2407 -13.2362 SMD 1945700 -15.8206 -4.93179 -13.9233 0 0 -54.1043 PRESSURE: 1945700 -11527.7 -88.5931 351.293 -88.5931 -12182.4 312.334 362.028 319.657 -13150.3 GPRESSURE: 1945700 614.594 -163.617 408.114 -101.371 158.903 226.394 553.896 162.019 -1122.55 PRESSAVG: 1945700 630.273 87.8694 129.935 87.8694 547.854 9.50102 140.778 20.9199 -1132.29 GPRESSAVG: 1945700 635.155 88.1905 139.393 78.0773 550.563 2.2443 131.787 25.4692 -1131.71 ENERGY: 1945700 6412.8532 12320.7362 4971.5337 246.2722 -113392.1948 1247.3990 3.7498 0.0000 35099.4318 -53090.2190 307.5194 -88189.6508 -52906.3763 308.8877 -12286.7943 -116.3520 456092.8639 15.2790 18.0029 SMD 1945800 -16.5073 -4.53221 -14.1666 0 -0 30.0872 PRESSURE: 1945800 -11794 118.228 387.656 118.228 -11643.6 221.298 397.841 214.711 -12960.3 GPRESSURE: 1945800 713.058 53.5276 274.996 58.5813 528.652 57.4725 292.027 44.5605 -786.454 PRESSAVG: 1945800 536.104 122.637 130.394 122.637 494.612 30.8497 138.593 32.9708 -1094.51 GPRESSAVG: 1945800 538.802 124.219 113.573 123.121 487.048 42.3268 145.04 27.757 -1099.53 ENERGY: 1945800 6304.1155 12164.5195 5051.5321 248.7717 -113319.9018 1304.3171 2.0366 0.0000 35108.3490 -53136.2603 307.5975 -88244.6093 -52951.5098 309.1734 -12132.6738 151.7521 456597.8759 -21.2645 -24.5615 SMD 1945900 -16.6413 -4.61586 -14.0986 0 -0 6.12436 PRESSURE: 1945900 -11690.2 72.8232 755.85 72.8232 -12104.8 13.5128 771.956 1.51183 -13171.4 GPRESSURE: 1945900 795.762 -7.02119 519.315 25.1784 670.731 -191.223 538.363 64.3479 -1169.6 PRESSAVG: 1945900 610.617 71.1742 279.228 71.1742 549.344 -102.903 291.096 -111.384 -1145.49 GPRESSAVG: 1945900 612.482 57.0313 280.714 77.9956 549.915 -106.098 279.637 -108.194 -1141.17 ENERGY: 1945900 6337.9140 12250.8211 5001.1505 255.1091 -113588.9914 1381.0707 3.2095 0.0000 35197.3072 -53162.4093 308.3769 -88359.7166 -52973.9267 308.4965 -12322.1138 98.9642 455782.6512 4.8246 7.0741 SMD 1946000 -16.5524 -5.23759 -14.1273 0 -0 15.7385 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1946000 -12145.6 -13.0118 437.77 -13.0118 -12549.8 -92.1344 445.633 -108.486 -13250.8 GPRESSURE: 1946000 304.75 32.0038 130.001 -151.096 97.8236 80.331 192.445 -5.97704 -1261.84 PRESSAVG: 1946000 665.042 47.8249 263.374 47.8249 418.762 -66.085 275.27 -81.065 -1135.97 GPRESSAVG: 1946000 665.7 54.9789 260.744 60.754 420.455 -73.0491 288.896 -82.5349 -1143.71 TIMING: 1946000 CPU: 15750.9, 0.0228889/step Wall: 15750.9, 0.0228889/step, 33.7802 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1946000 6322.1486 12219.9613 5019.0600 251.7149 -113127.2982 932.4738 1.5078 0.0000 35172.3265 -53208.1052 308.1581 -88380.4318 -53022.1854 308.7116 -12648.7233 -286.4225 456564.7370 -17.3902 -19.1862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1946000 WRITING COORDINATES TO DCD FILE AT STEP 1946000 WRITING COORDINATES TO RESTART FILE AT STEP 1946000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1946000 FINISHED WRITING RESTART VELOCITIES SMD 1946100 -16.5215 -5.03252 -14.1708 0 -0 30.51 PRESSURE: 1946100 -11414.6 162.99 385.666 162.99 -11660 -457.982 391.63 -462.853 -12742.3 GPRESSURE: 1946100 856.824 68.3587 107.377 -127.087 789.133 -226.98 242.95 -298.127 -1049.76 PRESSAVG: 1946100 684.35 75.3134 218.979 75.3134 383.592 -95.703 223.484 -102.093 -1089.17 GPRESSAVG: 1946100 672.019 75.5251 220.768 62.1092 369.807 -88.3759 216.495 -106.703 -1083.37 ENERGY: 1946100 6361.3029 12091.2856 5066.6904 239.6725 -113451.8139 1319.9358 0.9083 0.0000 35216.8678 -53155.1506 308.5483 -88372.0184 -52968.6139 308.4911 -11938.9511 198.7331 456692.9502 -7.0768 -13.8475 SMD 1946200 -16.9251 -4.37086 -14.1101 0 -0 9.07278 PRESSURE: 1946200 -11952 65.0947 500.754 65.0947 -12547.2 -270.788 507.161 -269.011 -13758.9 GPRESSURE: 1946200 -15.862 -107.002 361.359 -67.2583 -398.636 -90.7707 368.379 -133.271 -1902.66 PRESSAVG: 1946200 724.867 -8.16715 211.942 -8.16715 477.946 -183.214 218.469 -184.175 -1139.13 GPRESSAVG: 1946200 724.355 -7.90923 214.337 -6.99416 485.096 -178.972 216.161 -184.909 -1142.52 ENERGY: 1946200 6397.0673 12115.1118 5019.1837 238.6884 -113139.7205 1039.8733 0.5321 0.0000 35292.9345 -53036.3294 309.2147 -88329.2639 -52841.8273 309.0027 -12752.7076 -772.3873 457073.0445 21.2291 22.3104 SMD 1946300 -16.6581 -3.8777 -13.9157 0 0 -58.8055 PRESSURE: 1946300 -10763.6 316.767 320.28 316.767 -11430.8 263.873 326.456 258.585 -12324.3 GPRESSURE: 1946300 1003.95 254.276 108.451 118.145 523.627 184.571 159.684 99.9644 -420.662 PRESSAVG: 1946300 637.79 97.9549 246.368 97.9549 386.813 -114.519 252.537 -117.781 -1049.91 GPRESSAVG: 1946300 641.678 105.362 251.547 91.7163 385.256 -124.261 253.867 -118.949 -1045.83 ENERGY: 1946300 6337.2333 12202.2554 5045.9017 238.1432 -113227.7984 1255.8393 0.8747 0.0000 35226.0589 -52921.4920 308.6288 -88147.5508 -52735.6713 308.7514 -11506.2163 368.9720 456517.2969 -8.4365 -6.2980 SMD 1946400 -16.467 -3.89085 -14.0327 0 0 -18.5238 PRESSURE: 1946400 -11788.2 396.13 463.64 396.13 -11607.2 -348.73 461.381 -347.935 -13290.1 GPRESSURE: 1946400 480.433 103.104 240.512 304.913 586.191 -363.421 191.386 -418.987 -1446.64 PRESSAVG: 1946400 574.837 125.382 243.383 125.382 471.759 -59.0782 244.114 -58.7458 -1100.66 GPRESSAVG: 1946400 577.888 117.777 246.68 124.543 481.346 -57.9439 252.093 -58.358 -1103.42 ENERGY: 1946400 6510.5821 12051.9107 5039.5562 236.3065 -113357.7455 1311.5051 1.2533 0.0000 35200.9906 -53005.6410 308.4092 -88206.6316 -52820.2914 309.3741 -12228.5271 -126.6710 455625.9172 -18.0208 -14.7299 SMD 1946500 -16.3223 -4.11571 -14.4396 0 -0 122.474 PRESSURE: 1946500 -11936.4 204.376 461.659 204.376 -12422.6 -242.012 463.951 -234.591 -12917.3 GPRESSURE: 1946500 602.895 204.457 344.845 73.7301 184.352 -299.11 279.155 -364.826 -893.808 PRESSAVG: 1946500 632.807 136.034 366.338 136.034 531.353 0.37676 366.449 4.11925 -1122.16 GPRESSAVG: 1946500 639.049 138.36 361.226 143.39 525.789 -1.16836 358.11 6.30753 -1117.41 ENERGY: 1946500 6315.4074 12146.0329 5032.0653 245.0676 -113356.9091 1327.4289 2.6303 0.0000 35275.1429 -53013.1336 309.0589 -88288.2765 -52822.9938 309.6162 -12425.4348 -35.5202 456192.3441 13.9984 15.8107 SMD 1946600 -16.6139 -4.46609 -14.3268 0 -0 82.9709 PRESSURE: 1946600 -11316.4 333.825 286.275 333.825 -11693.5 382.889 289.455 388.382 -12839.6 GPRESSURE: 1946600 826.951 205.513 204.789 272.671 602.959 340.924 157.616 412.624 -679.09 PRESSAVG: 1946600 627.792 161.416 288.68 161.416 411.444 21.3463 289 29.8183 -1065.4 GPRESSAVG: 1946600 618.064 171.874 279.963 160.448 420.513 17.226 303.854 36.3141 -1069.62 ENERGY: 1946600 6377.5965 12253.6512 5019.0985 243.0060 -113375.7136 1331.3195 2.8107 0.0000 35239.1382 -52909.0931 308.7434 -88148.2313 -52731.1080 309.7461 -11949.8402 250.2736 456161.4838 -8.7198 -10.3483 SMD 1946700 -16.2372 -4.83629 -13.5582 0 0 -184.386 PRESSURE: 1946700 -11644.7 47.2435 283.152 47.2435 -11579.6 196.674 295.672 203.663 -13653.4 GPRESSURE: 1946700 710.444 -74.9485 72.2434 -72.568 653.565 200.376 135.339 291.724 -1388.26 PRESSAVG: 1946700 698.472 175.276 290.182 175.276 467.337 94.797 299.27 99.247 -1248.8 GPRESSAVG: 1946700 695.628 156.47 299.297 178.185 453.871 106.774 281.085 88.9261 -1239.77 ENERGY: 1946700 6386.6908 12225.7850 5116.8912 236.8349 -113440.3918 1298.7262 1.9500 0.0000 35227.2141 -52946.2995 308.6389 -88173.5137 -52766.1284 308.9915 -12292.5966 -8.0825 455022.4766 -27.6644 -30.0900 SMD 1946800 -16.7365 -5.07792 -13.8896 0 0 -69.624 PRESSURE: 1946800 -11675.4 363.783 319.1 363.783 -11877.3 -167.936 325.405 -157.8 -12877.6 GPRESSURE: 1946800 488.981 400.039 138.799 136.697 351.972 -16.196 204.709 46.5891 -1073.2 PRESSAVG: 1946800 692.938 123.28 172.153 123.28 516.019 -36.8802 182.133 -26.3252 -1181.13 GPRESSAVG: 1946800 690.66 131.91 159.329 119.454 521.44 -39.4427 195.217 -27.5688 -1186.37 ENERGY: 1946800 6382.4554 12194.0795 5056.1683 237.7821 -112950.8800 1082.3576 2.2584 0.0000 35068.9021 -52926.8766 307.2519 -87995.7787 -52738.5277 308.8232 -12143.4180 -77.4171 457066.8712 9.2755 8.5768 SMD 1946900 -16.4121 -5.32698 -14.5173 0 -0 148.101 PRESSURE: 1946900 -10704.8 116.366 651.216 116.366 -11762.8 148.765 640.66 151.034 -12659.5 GPRESSURE: 1946900 1330.72 142.815 403.804 56.871 769.09 227.604 446.817 147.11 -785.593 PRESSAVG: 1946900 668.111 94.6423 229.35 94.6423 417.968 -51.3277 222.751 -46.0792 -1124.55 GPRESSAVG: 1946900 667.848 98.1577 233.067 103.931 420.886 -51.5318 216.7 -41.757 -1119.61 ENERGY: 1946900 6402.1765 12156.0106 5069.1908 250.6102 -113594.3017 1511.2631 2.8665 0.0000 35361.4622 -52840.7217 309.8151 -88202.1839 -52654.0306 309.3179 -11709.0080 438.0717 455514.1194 -12.8247 -10.2928 SMD 1947000 -16.2697 -4.84259 -14.7638 0 -0 233.373 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1947000 -11863.6 172.081 118.802 172.081 -12156.2 -251.266 113.382 -244.549 -13813.2 GPRESSURE: 1947000 305.434 230.919 172.733 176.432 80.448 -129.595 3.27415 -73.0691 -1972.2 PRESSAVG: 1947000 764.48 102.476 180.449 102.476 421.775 0.811382 173.714 8.1317 -1171.58 GPRESSAVG: 1947000 759.814 101.643 181.475 103.134 423.362 8.5691 181.817 16.2927 -1175.85 TIMING: 1947000 CPU: 15773.9, 0.0229216/step Wall: 15773.9, 0.0229216/step, 33.8221 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1947000 6460.7484 12181.3493 5063.3690 253.6707 -113255.3753 1161.8222 1.2888 0.0000 35233.9384 -52899.1884 308.6979 -88133.1268 -52718.6713 309.8984 -12611.0230 -528.7732 457241.2068 4.8927 2.4406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1947000 WRITING COORDINATES TO DCD FILE AT STEP 1947000 WRITING COORDINATES TO RESTART FILE AT STEP 1947000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1947000 FINISHED WRITING RESTART VELOCITIES SMD 1947100 -16.4706 -4.48811 -14.3926 0 -0 104.088 PRESSURE: 1947100 -11286.4 40.7742 310.618 40.7742 -11943.2 66.8289 310.661 73.0683 -13889.6 GPRESSURE: 1947100 792.313 -127.559 202.925 -98.5366 388.052 196.819 255.673 153.345 -1477.22 PRESSAVG: 1947100 743.24 130.686 116.618 130.686 498.543 -32.4455 113.64 -29.3415 -1071.45 GPRESSAVG: 1947100 749.023 134.334 126.843 118.327 502.95 -49.2118 108.357 -35.7657 -1061.97 ENERGY: 1947100 6298.1615 12275.2193 4980.9213 222.4644 -113018.5914 1136.4064 1.2313 0.0000 35211.1723 -52893.0148 308.4984 -88104.1872 -52699.2253 309.2925 -12373.0501 -98.9532 456931.2210 56.7764 63.3336 SMD 1947200 -16.3242 -4.36325 -13.8075 0 0 -99.5434 PRESSURE: 1947200 -11623.8 344.412 345.957 344.412 -11835.5 83.0292 353.955 92.2457 -13602.2 GPRESSURE: 1947200 425.513 318.604 214.434 -30.4356 266.331 107.605 248.223 -81.0815 -1173.98 PRESSAVG: 1947200 662.802 129.42 116.407 129.42 528.412 -40.2535 119.754 -34.8483 -1172.68 GPRESSAVG: 1947200 657.574 120.028 115.16 134.294 519.751 -41.8636 113.699 -28.8853 -1169.94 ENERGY: 1947200 6319.5913 12302.7066 5018.4675 243.3364 -113224.1240 1233.7289 2.4243 0.0000 35079.6853 -53024.1836 307.3464 -88103.8690 -52832.7557 308.7181 -12353.8299 -160.7132 456618.5325 6.1797 2.4625 LDB: ============= START OF LOAD BALANCING ============== 15786.1 LDB: ============== END OF LOAD BALANCING =============== 15786.1 SMD 1947300 -16.512 -4.32009 -13.6523 0 0 -153.798 PRESSURE: 1947300 -11624.6 450.275 55.5072 450.275 -12054.6 -67.703 60.0614 -52.1932 -13227.3 GPRESSURE: 1947300 743.925 200.786 83.8125 217.654 624.821 67.1237 114.219 -119.936 -950.26 PRESSAVG: 1947300 614.317 171.268 210.611 171.268 555.867 -26.2013 214.54 -16.9127 -1170.05 GPRESSAVG: 1947300 623.228 189.474 205.934 167.314 552.824 -12.4073 213.341 -21.9045 -1184.91 ENERGY: 1947300 6477.1635 12264.4291 5017.3863 248.7862 -113480.7409 1252.7436 2.6502 0.0000 35246.2053 -52971.3767 308.8053 -88217.5820 -52777.6584 309.4095 -12302.1544 139.4951 455258.7415 0.0457 -2.9528 LDB: ============= START OF LOAD BALANCING ============== 15788.4 LDB: TIME 15788.4 LOAD: AVG 1.49907 MAX 1.54438 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21715 LDB: TIME 15788.4 LOAD: AVG 1.49907 MAX 1.54438 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21715 LDB: ============== END OF LOAD BALANCING =============== 15788.4 SMD 1947400 -16.9574 -5.02185 -14.0271 0 0 -23.9189 PRESSURE: 1947400 -11154.9 445.812 140.973 445.812 -11643.1 -249.454 144.87 -241.229 -13455.3 GPRESSURE: 1947400 627.66 225.875 86.1907 155.405 807.141 -86.3011 175.053 -52.5953 -1250.29 PRESSAVG: 1947400 678.556 140.907 119.603 140.907 582.453 -66.6621 126.358 -53.9492 -1231.33 GPRESSAVG: 1947400 676.212 124.071 118.926 144.309 585.71 -68.3715 128.237 -56.0743 -1229.96 ENERGY: 1947400 6419.9385 12225.1654 4964.7738 239.8494 -112999.9831 955.8060 2.7025 0.0000 35250.9271 -52940.8205 308.8467 -88191.7475 -52756.1719 309.0443 -12084.4385 61.5044 456112.8659 9.8934 10.6544 SMD 1947500 -17.0952 -5.30063 -14.4604 0 -0 126.227 PRESSURE: 1947500 -11189.3 654.309 111.064 654.309 -11179.8 -326.839 106.123 -305.712 -13248.2 GPRESSURE: 1947500 806.293 384.587 -42.1777 510.56 1023.14 -338.979 -29.1968 -235.336 -1174.06 PRESSAVG: 1947500 545.99 157.849 132.693 157.849 634.31 -69.1172 134.51 -53.4025 -1238.96 GPRESSAVG: 1947500 542.516 165.447 134.66 156.527 638.754 -80.6566 133.694 -50.0551 -1245.19 ENERGY: 1947500 6381.2064 12190.7408 5054.3184 237.8906 -113336.4602 1222.5370 3.2714 0.0000 35390.0752 -52856.4204 310.0658 -88246.4956 -52668.2790 309.6955 -11872.4569 218.4565 456674.9714 -19.5547 -21.3051 SMD 1947600 -17.382 -5.09168 -13.874 0 0 -77.8254 PRESSURE: 1947600 -11862.6 -118.259 161.47 -118.259 -11658.4 -155.759 163.13 -138.23 -13081.5 GPRESSURE: 1947600 227.021 79.057 -102.383 -172.019 468.844 -64.2234 -104.359 -23.6363 -1214.76 PRESSAVG: 1947600 606.014 81.2312 126.365 81.2312 615.526 -56.9981 125.378 -39.7929 -1186.67 GPRESSAVG: 1947600 614.631 88.2294 120.968 87.5112 608.604 -48.2775 125.222 -39.2105 -1181.96 ENERGY: 1947600 6382.9695 12351.1147 5038.6975 264.1348 -113502.6422 1272.7948 3.1162 0.0000 35298.7943 -52891.0203 309.2661 -88189.8146 -52707.6146 309.7809 -12200.8320 -172.9642 456466.9479 11.6231 13.7573 SMD 1947700 -16.7748 -5.44482 -14.326 0 -0 78.8586 PRESSURE: 1947700 -11009.9 -90.6616 523.536 -90.6616 -11213.7 7.00361 514.155 17.6254 -12336.5 GPRESSURE: 1947700 983.746 16.1312 383.396 -60.338 781.43 -58.3431 209.486 -59.1411 -657.367 PRESSAVG: 1947700 652.834 67.4495 169.614 67.4495 572.656 -63.1998 164.186 -50.781 -1216.34 GPRESSAVG: 1947700 654.325 58.4838 169.331 70.3589 571.687 -58.8464 167.696 -51.3166 -1218.79 ENERGY: 1947700 6286.0718 12275.1398 4995.7073 226.8440 -113225.7356 1247.6840 2.1315 0.0000 35238.8908 -52953.2665 308.7412 -88192.1573 -52766.3264 309.7096 -11520.0086 369.2697 456661.0584 3.0490 2.4065 SMD 1947800 -16.3967 -4.71686 -14.4644 0 -0 126.59 PRESSURE: 1947800 -11194.6 -63.6627 303.774 -63.6627 -11728.2 284.155 297.882 296.817 -12735 GPRESSURE: 1947800 898.925 71.598 22.1719 158.54 445.164 80.9358 -50.8901 124.111 -983.618 PRESSAVG: 1947800 647.33 78.7962 169.045 78.7962 359.329 30.3291 161.967 42.7378 -1138.07 GPRESSAVG: 1947800 642.768 85.6731 176.004 65.9611 364.772 24.7181 157.59 50.0575 -1127.65 ENERGY: 1947800 6383.6647 12195.5072 5045.0834 244.5708 -113203.8965 1213.3304 2.2470 0.0000 35159.7295 -52959.7634 308.0477 -88119.4929 -52774.4280 309.2226 -11885.9148 120.1569 456539.2612 -43.8029 -40.0351 SMD 1947900 -16.04 -3.97383 -14.464 0 -0 126.101 PRESSURE: 1947900 -12089.6 -201.226 108.739 -201.226 -12218.2 420.187 108.886 432.871 -13540.1 GPRESSURE: 1947900 339.421 53.1211 104.915 165.145 1.22572 271.737 -96.722 323.011 -1493.95 PRESSAVG: 1947900 738.625 -7.85812 16.1571 -7.85812 504.854 -28.3637 14.8092 -17.8739 -1131.18 GPRESSAVG: 1947900 747.705 -12.3544 12.059 -3.65833 501.811 -16.9806 30.1761 -24.4067 -1133.86 ENERGY: 1947900 6414.1662 12217.1059 5041.8651 254.2933 -113351.1289 1017.9124 1.1385 0.0000 35293.4183 -53111.2292 309.2190 -88404.6474 -52924.7331 309.3234 -12615.9522 -384.4333 455493.0845 37.4324 38.5510 SMD 1948000 -15.8919 -3.54806 -14.205 0 -0 35.783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1948000 -11377.9 -200.419 34.6114 -200.419 -11417.8 -235.546 37.9224 -227.183 -13659.7 GPRESSURE: 1948000 836.151 -30.795 147.937 -89.2494 764.006 13.916 -30.2027 -103.441 -1332.81 PRESSAVG: 1948000 715.667 -9.18174 3.14648 -9.18174 649.802 -76.7097 2.85083 -67.6619 -1243.48 GPRESSAVG: 1948000 713.765 -9.53198 8.02394 -16.4302 642.889 -76.9415 3.38352 -64.2912 -1234.95 TIMING: 1948000 CPU: 15796.8, 0.0229516/step Wall: 15796.8, 0.0229516/step, 33.86 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1948000 6363.9377 12268.9483 4963.7536 238.5124 -113485.5616 1318.3350 2.2909 0.0000 35252.5890 -53077.1948 308.8613 -88329.7838 -52891.2828 309.2344 -12151.7893 89.1157 456348.7692 40.6639 40.5667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1948000 WRITING COORDINATES TO DCD FILE AT STEP 1948000 WRITING COORDINATES TO RESTART FILE AT STEP 1948000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1948000 FINISHED WRITING RESTART VELOCITIES SMD 1948100 -16.3521 -3.28349 -14.2196 0 -0 40.4948 PRESSURE: 1948100 -11776.8 132.701 -33.7391 132.701 -11190.3 -310.423 -29.1927 -299.476 -13468.1 GPRESSURE: 1948100 668.406 212.309 -17.5976 165.892 913.764 -112.912 121.156 -49.2588 -1011.7 PRESSAVG: 1948100 688.566 -6.69391 30.8016 -6.69391 509.595 -14.3136 37.2726 -6.12869 -1212.68 GPRESSAVG: 1948100 686.326 -5.59839 25.5667 -0.693688 516.442 -31.1012 30.9928 -4.8924 -1215.7 ENERGY: 1948100 6295.8882 12361.5918 5044.2064 227.8306 -113468.8219 1300.1468 2.6062 0.0000 35235.6061 -53000.9459 308.7125 -88236.5519 -52808.6941 308.9111 -12145.0990 190.1567 455652.1308 -4.8384 -4.3114 SMD 1948200 -15.8652 -3.4691 -14.0255 0 0 -27.2873 PRESSURE: 1948200 -12057.6 -68.3351 -168.81 -68.3351 -12266.5 -491.05 -161.666 -482.726 -13854.2 GPRESSURE: 1948200 368.444 168.427 -34.1877 149.903 204.046 -61.9584 70.8353 -216.266 -1548.67 PRESSAVG: 1948200 722.443 76.6007 12.7529 76.6007 562.071 -30.2506 20.8171 -21.3399 -1259.23 GPRESSAVG: 1948200 714.669 74.5153 13.0804 77.2432 566.037 -24.4179 23.0162 -22.2676 -1263.76 ENERGY: 1948200 6372.7125 12289.1668 5062.2051 254.3097 -113292.1100 1118.1205 4.2399 0.0000 35169.8280 -53021.5275 308.1362 -88191.3555 -52837.3939 309.1830 -12726.0948 -325.3938 456884.9764 8.4285 5.6491 SMD 1948300 -16.4377 -3.79208 -13.7679 0 0 -117.097 PRESSURE: 1948300 -11925.2 -69.762 -131.731 -69.762 -11659.6 -153.103 -129.179 -141.221 -13419.6 GPRESSURE: 1948300 708.297 -37.1443 128.267 30.6065 616.922 -10.6084 123.782 116.915 -1245.57 PRESSAVG: 1948300 640.997 150.646 -90.5904 150.646 526.206 -89.3035 -87.5944 -76.2338 -1168.09 GPRESSAVG: 1948300 650.476 150.974 -79.4941 147.556 517.175 -93.9761 -97.6788 -78.4106 -1171.68 ENERGY: 1948300 6406.1345 12250.9240 5060.3155 242.7623 -113683.0894 1357.1794 1.5580 0.0000 35383.7262 -52980.4896 310.0102 -88364.2157 -52800.3599 309.6259 -12334.7803 26.5502 455568.9200 -0.2949 -1.3423 SMD 1948400 -16.2921 -4.33368 -13.8384 0 0 -92.9561 PRESSURE: 1948400 -11037.4 115.968 5.94773 115.968 -10900.4 0.440908 10.1202 10.5917 -12681 GPRESSURE: 1948400 1132.35 64.4205 34.4059 145.36 1088.14 19.792 165.621 -120.239 -519.874 PRESSAVG: 1948400 698.692 114.208 -28.4457 114.208 558.498 -121.246 -23.4001 -111.078 -1238.82 GPRESSAVG: 1948400 688.591 107.362 -32.8786 116.915 557.229 -107.514 -17.2534 -114.799 -1228.83 ENERGY: 1948400 6291.5088 12217.8029 5039.4428 228.6378 -113577.9857 1541.7660 1.4655 0.0000 35337.1013 -52920.2605 309.6017 -88257.3618 -52739.5862 309.8480 -11539.6133 566.8725 455521.0406 6.1239 5.6618 SMD 1948500 -16.2783 -4.7216 -13.5017 0 0 -210.281 PRESSURE: 1948500 -11589.7 -182.588 73.2154 -182.588 -11063.7 79.5228 84.0566 92.0627 -13395.2 GPRESSURE: 1948500 365.712 -28.5726 60.4998 1.90786 877.458 -38.0689 207.634 162.554 -1049.31 PRESSAVG: 1948500 667.178 116.548 27.057 116.548 645.364 -112.772 36.1234 -101.135 -1232.06 GPRESSAVG: 1948500 662.643 119.794 17.6278 115.073 644.608 -119.965 30.192 -100.869 -1242.9 ENERGY: 1948500 6334.9986 12185.4185 5066.0700 244.3557 -113355.4818 1357.4978 1.7780 0.0000 35231.4189 -52933.9443 308.6758 -88165.3632 -52755.1069 309.2245 -12016.2068 64.6204 455732.6299 26.8283 21.4503 SMD 1948600 -16.2677 -5.15103 -14.2668 0 -0 55.1597 PRESSURE: 1948600 -11516.1 -35.9075 -179.855 -35.9075 -11963.6 -36.0302 -178.759 -21.4151 -13833.6 GPRESSURE: 1948600 318.31 -66.3243 -144.908 -149.894 266.288 -16.8009 -107.429 -48.1872 -1596.52 PRESSAVG: 1948600 762.367 63.4243 9.4524 63.4243 617.319 -28.3819 15.184 -15.4418 -1429.39 GPRESSAVG: 1948600 766.392 61.472 18.4093 59.7156 622.402 -25.4075 13.9734 -6.46948 -1429.84 ENERGY: 1948600 6354.2743 12179.1588 5093.9627 249.7064 -113162.1032 1016.3713 1.5262 0.0000 35327.0610 -52940.0426 309.5137 -88267.1035 -52754.3078 309.1863 -12437.7479 -337.3062 456384.6252 -16.5681 -13.6823 SMD 1948700 -16.5039 -5.18045 -14.7183 0 -0 211.667 PRESSURE: 1948700 -11684 -85.539 -120.13 -85.539 -11838 -274.338 -123.005 -259.41 -13696.7 GPRESSURE: 1948700 419.75 -182.11 14.2581 -118.779 328.117 -354.708 -128.466 -131.851 -1424.32 PRESSAVG: 1948700 777.035 22.7363 -64.327 22.7363 517.583 -52.6239 -66.3002 -38.9887 -1239.47 GPRESSAVG: 1948700 784.904 22.5574 -61.0046 22.5956 518.951 -53.584 -72.8875 -49.8864 -1235.27 ENERGY: 1948700 6375.8898 12338.7308 5066.7145 238.7672 -113469.7949 1195.1362 1.3248 0.0000 35301.2925 -52951.9390 309.2880 -88253.2315 -52764.8096 309.4155 -12406.2189 -225.4857 455745.3206 18.3819 22.8619 SMD 1948800 -16.5074 -5.19933 -14.9564 0 -0 294.022 PRESSURE: 1948800 -11802.5 217.569 -83.7172 217.569 -11092.5 -42.7397 -89.3688 -32.5472 -14012.8 GPRESSURE: 1948800 506.605 188.539 -167.681 309.478 850.413 -1.71253 56.3271 -81.0432 -1500.18 PRESSAVG: 1948800 689.721 33.7256 27.5815 33.7256 697.319 -100.644 25.9366 -88.0839 -1414.97 GPRESSAVG: 1948800 683.057 39.3724 12.7697 40.9369 693.664 -112.55 34.5692 -84.0041 -1408.6 ENERGY: 1948800 6423.7760 12300.6931 5068.2426 243.4288 -113604.1497 1307.8888 1.2331 0.0000 35341.4471 -52917.4400 309.6398 -88258.8871 -52723.9587 309.8199 -12302.5816 -47.7197 455753.0360 -9.3104 -10.6254 SMD 1948900 -16.7181 -4.96429 -14.5729 0 -0 160.446 PRESSURE: 1948900 -11724.2 -195.691 -182.974 -195.691 -12032.6 -169.997 -190.381 -159.066 -13705.9 GPRESSURE: 1948900 504.842 -94.7076 -95.6567 -94.2027 534.344 -150.478 11.9082 -137.731 -1158.14 PRESSAVG: 1948900 714.938 -12.238 19.6961 -12.238 606.437 -72.6645 14.4779 -62.2449 -1331.91 GPRESSAVG: 1948900 716.976 -20.0603 19.7677 -12.2258 613.746 -64.397 17.0954 -54.8523 -1335.79 ENERGY: 1948900 6403.9717 12257.5036 5043.9229 236.1978 -113648.7440 1305.1046 2.2714 0.0000 35501.9503 -52897.8216 311.0460 -88399.7720 -52711.4257 310.7279 -12487.5912 -39.6523 455805.3838 -3.5109 -1.6877 SMD 1949000 -16.8165 -4.73392 -14.2003 0 -0 30.6751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1949000 -11265.1 52.217 -34.9078 52.217 -11574.9 218.829 -37.8061 220.694 -13584.1 GPRESSURE: 1949000 891.265 64.8228 -21.1609 -108.15 734.753 49.9017 -107.13 -8.74261 -1115.41 PRESSAVG: 1949000 660.108 56.8643 -87.5409 56.8643 603.923 -107.185 -90.2239 -103.346 -1308.07 GPRESSAVG: 1949000 654.038 61.6448 -73.4616 56.5608 600.237 -94.1083 -98.4196 -120.444 -1307.09 TIMING: 1949000 CPU: 15819.8, 0.0230169/step Wall: 15819.8, 0.0230169/step, 33.95 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1949000 6404.3363 12355.5750 5012.9752 254.5314 -113364.5368 1183.3100 1.5098 0.0000 35329.1756 -52823.1234 309.5323 -88152.2991 -52634.7317 310.2937 -12141.3802 170.2039 455137.3159 -14.6782 -17.6054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1949000 WRITING COORDINATES TO DCD FILE AT STEP 1949000 WRITING COORDINATES TO RESTART FILE AT STEP 1949000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1949000 FINISHED WRITING RESTART VELOCITIES SMD 1949100 -16.8632 -5.03561 -14.2169 0 -0 36.1085 PRESSURE: 1949100 -10849.6 -70.3603 -20.6356 -70.3603 -11425.3 -155.309 -22.3597 -152.303 -12735.4 GPRESSURE: 1949100 1047.76 74.3989 8.15511 41.047 768.528 30.1764 78.5425 -190.109 -907.687 PRESSAVG: 1949100 605.53 -31.8714 -38.577 -31.8714 658.709 -115.475 -42.5824 -109.941 -1239.3 GPRESSAVG: 1949100 608.085 -31.8519 -42.0618 -22.3154 656.189 -117.034 -33.3147 -109.438 -1240.11 ENERGY: 1949100 6376.9732 12266.1331 5013.2338 251.8140 -113252.1925 1187.0979 2.0164 0.0000 35208.1031 -52946.8209 308.4715 -88154.9240 -52760.1363 309.0862 -11670.0850 302.8675 455123.5103 8.3124 8.0556 SMD 1949200 -16.9009 -5.35249 -14.1197 0 -0 1.98289 PRESSURE: 1949200 -11700.5 -6.7256 145.986 -6.7256 -11984.1 -46.1181 145.187 -28.7369 -13799 GPRESSURE: 1949200 89.3043 -24.5377 215.049 -115.863 211.653 79.087 297.368 50.9295 -1723.2 PRESSAVG: 1949200 642.488 25.6198 -7.84496 25.6198 632.642 -35.6706 -8.11119 -25.1785 -1228.09 GPRESSAVG: 1949200 636.59 24.7844 -1.00964 21.7299 629.666 -42.0238 -7.49341 -18.2817 -1232.08 ENERGY: 1949200 6431.2515 12324.9379 4950.5939 256.4199 -112923.5759 720.8889 1.7300 0.0000 35333.1720 -52904.5817 309.5673 -88237.7537 -52717.5112 309.2069 -12494.5651 -474.0793 455986.6132 15.6793 11.3902 SMD 1949300 -16.8499 -5.79544 -14.0249 0 0 -31.2948 PRESSURE: 1949300 -10974.8 -550.322 -23.1787 -550.322 -11912.2 -203.746 -19.9464 -190.376 -13988.3 GPRESSURE: 1949300 823.358 -365.054 -69.4683 -328.358 454.172 -113.683 103.814 -15.2872 -1594.82 PRESSAVG: 1949300 670.316 -53.0222 93.8049 -53.0222 498.243 -19.1786 93.7086 -4.82525 -1209.67 GPRESSAVG: 1949300 679.255 -42.7539 82.0649 -60.6614 504.594 -23.7308 96.827 -3.46817 -1213.03 ENERGY: 1949300 6390.4124 12297.2762 5051.2220 252.8071 -113252.0306 974.7279 2.3892 0.0000 35304.8505 -52978.3452 309.3191 -88283.1957 -52788.2257 309.6110 -12291.7576 -105.7646 455265.4641 -13.7039 -9.7258 SMD 1949400 -17.1502 -5.46567 -13.9583 0 0 -54.7697 PRESSURE: 1949400 -11821.6 -398.579 -45.145 -398.579 -11637.9 -61.0665 -44.7034 -53.6937 -14068.2 GPRESSURE: 1949400 304.496 -296.06 -66.4686 -319.971 415.567 -4.99051 140.755 -144.757 -1867.68 PRESSAVG: 1949400 596.356 -98.9069 100.5 -98.9069 590.796 22.8037 104.007 34.5069 -1287.22 GPRESSAVG: 1949400 596.729 -104.513 103.22 -88.9915 594.134 21.9361 97.4672 31.7693 -1281.24 ENERGY: 1949400 6416.8713 12335.6363 5027.6755 240.7149 -113108.0996 862.2788 1.4109 0.0000 35252.0466 -52971.4653 308.8565 -88223.5119 -52780.0256 309.5611 -12509.2343 -382.5392 455476.2982 -33.3550 -30.1255 SMD 1949500 -17.1965 -5.07664 -14.1421 0 -0 8.72414 PRESSURE: 1949500 -11938.2 -168.237 -84.4263 -168.237 -12312.8 -257.571 -88.6488 -254.877 -13652.7 GPRESSURE: 1949500 642.053 -49.3447 -64.4424 -5.32833 254.568 -46.7675 107.975 -258.034 -1513.73 PRESSAVG: 1949500 699.359 -82.3664 -49.8024 -82.3664 531.06 -72.9765 -53.9629 -72.0099 -1259.87 GPRESSAVG: 1949500 708.703 -75.8625 -49.5378 -88.641 527.14 -72.7795 -45.5538 -63.2818 -1260.74 ENERGY: 1949500 6494.8087 12167.2346 5035.5136 237.8385 -113559.6483 1233.5689 3.0426 0.0000 35430.3567 -52957.2848 310.4188 -88387.6416 -52770.2327 309.7115 -12634.5573 -205.7026 455878.5440 -9.8178 -8.2989 SMD 1949600 -16.7227 -5.07085 -14.0324 0 0 -29.7397 PRESSURE: 1949600 -12234.5 -19.7913 201.879 -19.7913 -11848.3 -189.978 203.434 -185.962 -13724.5 GPRESSURE: 1949600 118.922 -96.2118 313.137 77.8892 258.076 -203.897 127.13 -180.307 -1412.78 PRESSAVG: 1949600 656.44 -90.9033 34.6727 -90.9033 490.14 -106.115 36.0141 -104.398 -1139.13 GPRESSAVG: 1949600 652.962 -98.1702 29.0067 -90.8706 492.979 -97.5936 38.1155 -113.462 -1145.98 ENERGY: 1949600 6462.7444 12253.7021 5070.0298 232.0991 -113343.3862 1062.7660 2.0404 0.0000 35218.2765 -53041.7279 308.5606 -88260.0044 -52861.5100 309.6200 -12602.4240 -345.2621 456621.7181 2.4816 -0.0133 SMD 1949700 -16.5481 -5.40096 -13.7984 0 0 -111.361 PRESSURE: 1949700 -11695.1 -306.847 17.3859 -306.847 -11646.8 98.1341 18.7699 110.642 -13032.5 GPRESSURE: 1949700 750.11 85.0236 3.37916 -217.091 711.662 -48.6885 140.41 -32.6703 -840.334 PRESSAVG: 1949700 661.781 -47.5647 105.078 -47.5647 633.494 -78.3006 106.391 -70.4915 -1299.24 GPRESSAVG: 1949700 663.155 -44.1811 114.253 -51.3042 628.696 -87.884 94.6757 -69.4411 -1296.63 ENERGY: 1949700 6414.2061 12191.2657 4998.6518 244.0469 -113728.7143 1388.9588 2.8132 0.0000 35379.3433 -53109.4285 309.9718 -88488.7718 -52923.7602 309.1697 -12124.8029 207.1458 454762.5361 -1.3201 -1.5917 SMD 1949800 -17.0353 -5.55285 -14.0147 0 0 -36.5933 PRESSURE: 1949800 -11869.1 155.207 -341.836 155.207 -11688.2 -65.491 -344.201 -45.1702 -13751.5 GPRESSURE: 1949800 386.643 294.634 -46.9556 229.95 782.054 -109.709 -170.2 -61.1418 -1693.93 PRESSAVG: 1949800 635.572 -17.0932 47.0636 -17.0932 596.991 -92.3438 45.171 -74.589 -1213.33 GPRESSAVG: 1949800 626.141 -25.4551 43.2803 -8.77034 599.444 -83.7144 48.0814 -73.8677 -1205.95 ENERGY: 1949800 6443.4889 12203.1953 5059.7936 254.0957 -113437.4965 1255.2647 2.7027 0.0000 35123.0852 -53095.8706 307.7266 -88218.9558 -52908.2252 308.8180 -12436.2394 -175.0766 455629.6406 6.4107 6.5433 SMD 1949900 -17.4009 -5.76443 -14.4901 0 -0 128.223 PRESSURE: 1949900 -10978.6 -183.838 -280.322 -183.838 -11699.7 -92.5557 -290.958 -69.2608 -12998.7 GPRESSURE: 1949900 1215.22 3.80173 -71.553 -90.832 687.573 -61.999 -93.6804 -6.4367 -867.251 PRESSAVG: 1949900 635.148 -8.93948 25.737 -8.93948 582.336 16.7559 16.2886 39.4685 -1214.07 GPRESSAVG: 1949900 636.934 -1.93501 24.4406 -12.3922 588.173 21.1354 13.1697 40.1544 -1221.38 ENERGY: 1949900 6360.4495 12275.4991 5050.3830 243.6253 -113682.8660 1340.9070 2.5686 0.0000 35158.6439 -53250.7896 308.0382 -88409.4335 -53065.7735 308.2449 -11892.3032 345.1797 454560.2718 1.1387 1.2414 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1950000 -17.4062 -5.89812 -14.3729 0 -0 87.1586 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1950000 -11616.6 320.941 -195.336 320.941 -11736.7 -141.991 -201.849 -110.129 -13664.4 GPRESSURE: 1950000 606.739 78.5632 -161.743 157.349 547.559 18.371 22.1603 -27.0078 -1419.27 PRESSAVG: 1950000 604.894 -8.99443 66.9802 -8.99443 606.402 -19.7872 56.8213 11.2098 -1144.84 GPRESSAVG: 1950000 609.677 -16.1332 73.8558 -19.4995 601.803 -21.0405 51.7245 10.2707 -1147.38 TIMING: 1950000 CPU: 15842.8, 0.0230009/step Wall: 15842.8, 0.0230009/step, 33.9199 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950000 6420.7573 12139.9982 5001.8062 246.3993 -113503.8357 1175.3658 3.6588 0.0000 35294.4678 -53221.3822 309.2282 -88515.8500 -53037.2800 309.0771 -12339.1933 -88.3233 454357.5594 22.1535 21.3659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1950000 WRITING COORDINATES TO DCD FILE AT STEP 1950000 WRITING COORDINATES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART VELOCITIES SMD 1950100 -16.6962 -5.68321 -14.359 0 -0 81.968 PRESSURE: 1950100 -11849.2 35.9472 523.768 35.9472 -12287.1 -163.154 523.177 -143.446 -13950.8 GPRESSURE: 1950100 415.371 -39.0424 315.255 -15.0028 -42.1839 188.779 226.307 63.8742 -1399.24 PRESSAVG: 1950100 751.821 -43.1935 -45.5349 -43.1935 445.766 -89.844 -50.2212 -61.6992 -1128.43 GPRESSAVG: 1950100 747.509 -36.6416 -39.8262 -42.8819 446.348 -98.3813 -54.0254 -62.1275 -1123.62 ENERGY: 1950100 6457.4440 12289.3358 5034.7860 246.0871 -113342.3858 932.5563 1.6155 0.0000 35200.6309 -53179.9301 308.4060 -88380.5611 -52988.8354 309.1247 -12695.7164 -342.0167 455453.5910 23.0527 23.4109 SMD 1950200 -16.4475 -5.11183 -14.4534 0 -0 114.425 PRESSURE: 1950200 -11587.9 -65.9282 172.443 -65.9282 -12116.8 -634.008 177.07 -618.613 -13784.6 GPRESSURE: 1950200 700.064 164.545 -1.25765 -217.235 367.161 -33.838 136.809 -101.349 -1289.72 PRESSAVG: 1950200 626.307 20.6523 146.813 20.6523 584.121 -136.12 147.459 -118.449 -1157.4 GPRESSAVG: 1950200 627.084 21.8516 139.316 34.3762 586.31 -131.111 156.836 -103.848 -1155.84 ENERGY: 1950200 6435.9643 12322.4167 5085.6887 256.4187 -113680.3811 1350.7973 2.2077 0.0000 35040.4396 -53186.4481 307.0025 -88226.8877 -53003.3700 309.8671 -12496.4528 -74.1657 454278.8919 17.6757 19.1832 SMD 1950300 -16.4211 -4.57312 -14.3715 0 -0 85.6476 PRESSURE: 1950300 -12035.9 158.452 -46.4582 158.452 -11339.3 -356.137 -42.7687 -341.635 -13360.7 GPRESSURE: 1950300 514.908 -117.38 -44.7621 130.388 698.815 -299.318 -23.1085 -265.369 -1246.05 PRESSAVG: 1950300 725.718 -82.5438 41.9833 -82.5438 598.903 -188.89 46.3287 -173.236 -1317.63 GPRESSAVG: 1950300 733.779 -86.1912 41.4996 -80.9364 593.572 -194.745 50.7663 -175.341 -1317.56 ENERGY: 1950300 6366.6456 12272.8016 5054.7950 259.1191 -113336.7740 1270.8860 1.0234 0.0000 35008.7393 -53102.7640 306.7248 -88111.5033 -52919.2704 309.0923 -12245.2824 -10.7771 455934.0349 2.3309 3.2627 SMD 1950400 -16.6232 -4.41759 -14.4543 0 -0 114.051 PRESSURE: 1950400 -11788.2 -568.787 174.476 -568.787 -11515.5 -251.61 180.925 -232.335 -13208.6 GPRESSURE: 1950400 426.63 -167.683 383.129 -113.724 914.737 -54.3758 196.706 -137.515 -1336.34 PRESSAVG: 1950400 630.764 27.3331 58.0236 27.3331 682.582 -113.398 63.1885 -95.6148 -1299.09 GPRESSAVG: 1950400 628.079 28.8826 45.3301 27.1935 679.711 -103.466 63.9319 -110.088 -1306.11 ENERGY: 1950400 6336.9976 12250.7916 5005.6558 240.7720 -113584.1128 1275.8255 1.2450 0.0000 35386.7654 -53086.0599 310.0368 -88472.8252 -52906.5258 309.3393 -12170.7816 1.6770 456418.4181 4.7529 0.5588 SMD 1950500 -16.4658 -4.61977 -14.3205 0 -0 67.2348 PRESSURE: 1950500 -11630.9 -288.258 241.527 -288.258 -11338.1 -233.874 245.831 -205.383 -13012.1 GPRESSURE: 1950500 693.656 -98.8265 291.716 -29.9965 869.144 -92.3589 229.341 21.9515 -1273.65 PRESSAVG: 1950500 622.44 -14.208 153.062 -14.208 681.631 -218.354 159.884 -195.166 -1295.46 GPRESSAVG: 1950500 616.633 -8.9268 153.674 -26.3708 681.554 -223.602 156.043 -191.871 -1287.3 ENERGY: 1950500 6376.9430 12194.4690 5044.5086 256.5971 -113936.7841 1526.3406 2.7328 0.0000 35385.3107 -53149.8823 310.0241 -88535.1929 -52960.7504 309.7252 -11993.7217 96.3829 455778.8176 2.8690 3.6296 SMD 1950600 -16.3026 -5.28079 -14.2017 0 -0 25.6198 PRESSURE: 1950600 -11941.5 105.752 165.649 105.752 -11374.6 -231.847 168.755 -197.843 -13509.9 GPRESSURE: 1950600 528.8 -1.02819 169.561 91.1686 735.914 -251.884 185.521 -154.277 -1492.3 PRESSAVG: 1950600 610.922 26.0988 248.759 26.0988 639.773 -196.722 251.903 -167.202 -1300.73 GPRESSAVG: 1950600 614.586 28.877 257.851 32.3375 645.991 -195.633 251.15 -162.154 -1304.88 ENERGY: 1950600 6375.8618 12251.0492 5051.5931 263.4857 -113679.8557 1365.4290 2.9660 0.0000 35213.5440 -53155.9268 308.5192 -88369.4708 -52969.5067 308.7026 -12275.3305 -75.8605 455600.9551 -16.6789 -14.7693 SMD 1950700 -16.6142 -5.71908 -14.226 0 -0 33.7051 PRESSURE: 1950700 -11594.2 33.3169 803.209 33.3169 -12044.6 -157.347 808.6 -122.394 -13284.9 GPRESSURE: 1950700 709.376 34.3788 489.405 -163.757 299.66 -156.986 509.625 -88.5458 -1213.75 PRESSAVG: 1950700 632.528 -18.5645 160.919 -18.5645 583.13 -7.11646 165.709 27.3975 -1159.42 GPRESSAVG: 1950700 627.655 -25.8869 167.504 -25.4123 582.119 -14.5765 163.635 23.0372 -1165.5 ENERGY: 1950700 6398.8523 12301.8321 5006.2645 233.4585 -113528.6189 1258.5366 2.7946 0.0000 35188.2247 -53138.6556 308.2973 -88326.8803 -52953.2337 309.6424 -12307.9154 -68.2372 455462.6570 18.7464 14.7572 SMD 1950800 -17.0265 -5.5356 -14.2105 0 -0 27.9674 PRESSURE: 1950800 -11754.8 42.5013 486.285 42.5013 -11999.2 119.24 488.428 152.18 -13481 GPRESSURE: 1950800 539.307 141.444 267.685 30.1127 243.985 45.9597 243.404 199.13 -1392.23 PRESSAVG: 1950800 605.717 42.761 270.47 42.761 558.875 -99.8359 275.503 -65.9001 -1217.96 GPRESSAVG: 1950800 610.424 49.1163 266.14 46.5894 552.423 -101.169 283.652 -70.9124 -1222.95 ENERGY: 1950800 6461.4269 12177.5126 5047.7481 253.7845 -113360.8988 1117.0496 2.5820 0.0000 35112.9272 -53187.8681 307.6376 -88300.7952 -53002.9370 308.6294 -12411.6963 -202.9794 456950.8281 -17.7892 -20.0341 SMD 1950900 -17.0782 -5.12506 -14.6876 0 -0 193.358 PRESSURE: 1950900 -11295.7 46.9167 350.097 46.9167 -11464.5 -138.03 349.983 -107.547 -12852.7 GPRESSURE: 1950900 933.404 23.5048 160.347 -125.058 917.198 15.207 145.305 -39.3114 -896.598 PRESSAVG: 1950900 664.531 31.3538 179.309 31.3538 509.001 -125.99 177.131 -94.5611 -1221.28 GPRESSAVG: 1950900 670.27 26.5214 178.024 36.4823 512.822 -119.712 172.609 -90.4546 -1214.58 ENERGY: 1950900 6449.6586 12243.8438 5049.9004 253.7559 -113723.2519 1567.5050 2.0152 0.0000 35012.9256 -53143.6474 306.7615 -88156.5730 -52963.7266 308.5322 -11870.9423 318.0013 456224.9457 -15.9157 -10.4957 SMD 1951000 -16.9526 -5.21879 -14.4492 0 -0 110.19 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1951000 -11886.2 -116.835 252.026 -116.835 -12328.7 -15.4691 255.611 15.883 -13553.2 GPRESSURE: 1951000 347.061 112.259 122.139 10.6777 201.739 -93.2474 187.265 103.172 -1386.46 PRESSAVG: 1951000 512.263 108.972 203.345 108.972 567.736 -54.4371 207.338 -22.8369 -1193.62 GPRESSAVG: 1951000 509.959 106.392 196.579 104.183 572.526 -57.906 201.25 -11.2704 -1191.77 TIMING: 1951000 CPU: 15865.8, 0.0229477/step Wall: 15865.8, 0.0229477/step, 33.8351 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1951000 6409.3420 12121.9797 5002.2562 250.5570 -113302.7503 1099.5342 2.4848 0.0000 35226.7864 -53189.8100 308.6352 -88416.5964 -53001.8577 308.6954 -12589.3658 -279.2187 456816.5672 -37.8728 -36.4277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1951000 WRITING COORDINATES TO DCD FILE AT STEP 1951000 WRITING COORDINATES TO RESTART FILE AT STEP 1951000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1951000 FINISHED WRITING RESTART VELOCITIES SMD 1951100 -16.6471 -5.94474 -14.3712 0 -0 82.7571 PRESSURE: 1951100 -11059.8 176.211 -47.0727 176.211 -11805.1 -281.002 -50.9316 -259.921 -13210.2 GPRESSURE: 1951100 1019.54 -27.2027 109.465 181.157 600.341 -69.9616 179.216 -193.328 -816.107 PRESSAVG: 1951100 655.283 107.612 187.124 107.612 606.58 22.5199 184.876 48.0024 -1233.52 GPRESSAVG: 1951100 650.687 115.768 191.105 110.593 606.307 22.9476 193.602 36.331 -1229.64 ENERGY: 1951100 6295.2922 12334.6240 5009.6406 250.9370 -113657.6961 1384.0440 1.1907 0.0000 35146.5950 -53235.3726 307.9326 -88381.9676 -53051.9784 308.3733 -12025.0415 267.9233 455900.5318 9.4478 9.1174 SMD 1951200 -16.6723 -5.66304 -14.4494 0 -0 109.558 PRESSURE: 1951200 -11931 96.7327 547.241 96.7327 -12287.4 274.945 548.824 293.536 -13672.2 GPRESSURE: 1951200 503.713 46.0508 455.864 30.3506 141.679 172.933 345.908 256.179 -1520.29 PRESSAVG: 1951200 637.372 146.825 149.162 146.825 524.2 -150.449 148.381 -131.893 -1180.96 GPRESSAVG: 1951200 633.697 148.56 143.346 144.624 524.248 -145.918 136.905 -129.554 -1186.5 ENERGY: 1951200 6399.6842 12170.1787 4986.4891 251.9348 -113416.3916 1075.2657 1.8577 0.0000 35185.1172 -53345.8642 308.2701 -88530.9814 -53162.6149 308.5383 -12630.1755 -291.6331 456650.4766 -6.4623 -9.5189 LDB: ============= START OF LOAD BALANCING ============== 15878 LDB: ============== END OF LOAD BALANCING =============== 15878 SMD 1951300 -16.3822 -5.06195 -14.1214 0 0 -4.71251 PRESSURE: 1951300 -11948.4 -353.82 355.279 -353.82 -11678.3 -162.166 361.803 -149.978 -13657.3 GPRESSURE: 1951300 392.041 -324.291 48.1391 -89.6334 630.967 -111.311 234.155 13.1793 -1230.3 PRESSAVG: 1951300 578.708 64.9093 193.319 64.9093 548.47 -46.428 195.709 -30.1674 -1089.19 GPRESSAVG: 1951300 581.405 61.061 205.946 62.7876 538.578 -50.887 191.325 -21.8766 -1085.07 ENERGY: 1951300 6319.0749 12058.4508 5058.0600 263.0237 -113918.9818 1477.5368 1.5703 0.0000 35353.7927 -53387.4726 309.7479 -88741.2653 -53196.2916 308.4137 -12427.9757 -69.0984 456307.3716 12.6610 11.6393 LDB: ============= START OF LOAD BALANCING ============== 15880.3 LDB: TIME 15880.3 LOAD: AVG 1.49908 MAX 1.54108 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21669 LDB: TIME 15880.3 LOAD: AVG 1.49908 MAX 1.54108 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21669 LDB: ============== END OF LOAD BALANCING =============== 15880.3 SMD 1951400 -16.9183 -4.4328 -14.1003 0 0 -12.4032 PRESSURE: 1951400 -10445.5 -82.1026 -157.272 -82.1026 -11142 -179.246 -155.237 -160.891 -13302.2 GPRESSURE: 1951400 1423.27 174.512 -173.959 -66.4153 1044.25 -286.937 -167.283 -201.217 -909.212 PRESSAVG: 1951400 638.641 19.441 115.993 19.441 533.868 -65.6604 121.729 -50.7464 -1181.76 GPRESSAVG: 1951400 636.706 20.4342 111.982 19.7685 537.137 -66.3874 140.813 -52.9677 -1185.09 ENERGY: 1951400 6313.2019 12188.8581 5016.5358 267.8200 -113775.8295 1715.4658 1.5672 0.0000 34980.8082 -53291.5725 306.4801 -88272.3807 -53106.1642 308.3163 -11629.9083 519.4355 455212.3613 -3.0836 -3.7494 SMD 1951500 -16.1626 -4.59553 -13.7838 0 0 -122.705 PRESSURE: 1951500 -11214.4 215.884 291.816 215.884 -11509.9 -33.447 297.965 -20.3147 -12984.3 GPRESSURE: 1951500 699.539 -19.0071 232.015 103.515 410.464 -172.772 156.769 -67.4422 -884.317 PRESSAVG: 1951500 639.62 15.4259 111.933 15.4259 538.069 -104.633 115.073 -87.1315 -1162.26 GPRESSAVG: 1951500 641.86 7.64251 106.537 24.4089 537.177 -96.7063 107.391 -98.6513 -1158.72 ENERGY: 1951500 6264.3145 12136.0480 5024.1140 262.3146 -113699.8013 1433.3789 0.9546 0.0000 35413.1456 -53165.5311 310.2680 -88578.6767 -52975.0052 308.6820 -11902.8652 75.2288 456067.1649 5.1414 6.7730 SMD 1951600 -15.8848 -4.78027 -13.3658 0 0 -268.241 PRESSURE: 1951600 -11395.7 -391.898 92.0047 -391.898 -11741.2 -6.58414 99.1963 2.43834 -13218.7 GPRESSURE: 1951600 658.753 -231.033 -111.554 -236.757 280.222 -11.2496 67.9844 111.807 -1262.88 PRESSAVG: 1951600 732.937 17.9193 171.663 17.9193 389.016 -57.6255 180.514 -49.2189 -1082.09 GPRESSAVG: 1951600 738.328 16.3268 170.85 20.4131 398.931 -57.3449 180.835 -38.7652 -1085.35 ENERGY: 1951600 6400.8113 12313.0600 4972.5383 256.9818 -113437.5244 1299.7714 0.5043 0.0000 35025.1567 -53168.7007 306.8686 -88193.8573 -52981.7158 308.5675 -12118.5361 -107.9676 457154.3330 13.2882 17.3024 SMD 1951700 -16.4695 -5.33309 -13.5524 0 0 -203.769 PRESSURE: 1951700 -11625.6 -227.264 215.671 -227.264 -12146.2 -108.002 225.72 -98.3142 -13203.5 GPRESSURE: 1951700 455.933 58.5124 175.29 -65.9403 172.696 23.907 391.766 -71.5348 -1119.39 PRESSAVG: 1951700 723.724 -6.08115 168.95 -6.08115 393.605 -45.1701 176.187 -35.0876 -1125.16 GPRESSAVG: 1951700 724.209 2.68586 169.668 -13.2231 390.946 -55.3814 174.549 -38.367 -1122.34 ENERGY: 1951700 6466.2962 12351.4765 5033.7037 237.7100 -113699.0692 1325.7694 0.7453 0.0000 35143.1169 -53140.2511 307.9021 -88283.3680 -52956.1010 309.2107 -12325.1071 -163.5872 456216.1768 -2.6099 -2.3961 SMD 1951800 -16.9312 -5.7752 -13.9929 0 0 -51.0864 PRESSURE: 1951800 -11666.9 -69.9993 76.5916 -69.9993 -12048.7 -332.342 76.9146 -323.789 -12366.1 GPRESSURE: 1951800 739.256 -30.936 -30.9083 -53.9683 837.01 -121.033 136.362 -61.7869 -332.258 PRESSAVG: 1951800 599.346 -59.5392 65.513 -59.5392 381.1 -38.4043 70.7968 -28.4957 -1033.26 GPRESSAVG: 1951800 599.7 -56.6458 66.7056 -60.5655 391.292 -28.0245 66.6255 -28.5465 -1035.35 ENERGY: 1951800 6301.9650 12163.3835 5006.6634 242.8975 -113254.3306 1213.1858 0.2366 0.0000 35129.4503 -53196.5485 307.7824 -88325.9988 -53013.9249 308.6303 -12027.2381 414.6694 456053.7264 -17.6052 -14.7855 SMD 1951900 -17.4178 -5.50091 -13.9392 0 0 -70.1114 PRESSURE: 1951900 -11411.5 -39.3028 183.984 -39.3028 -11948.4 6.46102 185.712 18.9535 -12793 GPRESSURE: 1951900 1012.9 -177.013 140.556 -180.553 662.671 32.6177 289.921 10.2586 -551.06 PRESSAVG: 1951900 591.382 -24.5291 171.842 -24.5291 516.79 -141.603 173.733 -132.279 -1102.15 GPRESSAVG: 1951900 590.559 -38.2179 164.057 -25.4313 506.575 -151.062 179.419 -132.168 -1108.2 ENERGY: 1951900 6288.8304 12198.3064 4998.6773 267.2794 -113594.7846 1611.1988 0.8168 0.0000 35094.8228 -53134.8526 307.4790 -88229.6754 -52951.7476 308.2661 -12050.9469 374.8366 455831.9986 2.0058 -3.6869 SMD 1952000 -17.8898 -5.7701 -13.4998 0 0 -223.098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1952000 -12411.5 67.7789 216.067 67.7789 -12322 97.5746 222.567 96.7676 -14014.3 GPRESSURE: 1952000 228.03 -101.916 276.67 -115.819 45.3282 12.9936 121.099 99.0301 -1814.57 PRESSAVG: 1952000 670.981 -19.9656 141.724 -19.9656 499.881 -81.2889 145.832 -74.5758 -1097.54 GPRESSAVG: 1952000 664.654 -18.357 148.543 -10.2553 489.869 -82.2858 136.34 -71.4237 -1094.17 TIMING: 1952000 CPU: 15888.8, 0.0230019/step Wall: 15888.8, 0.0230019/step, 33.9086 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1952000 6360.3843 12184.1335 4983.0042 244.9405 -113286.1766 1045.5894 0.3368 0.0000 35263.6960 -53204.0919 308.9586 -88467.7879 -53014.8251 308.1807 -12915.9222 -513.7379 456973.2415 24.4407 20.1174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1952000 WRITING COORDINATES TO DCD FILE AT STEP 1952000 WRITING COORDINATES TO RESTART FILE AT STEP 1952000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1952000 FINISHED WRITING RESTART VELOCITIES SMD 1952100 -17.7256 -6.06467 -13.8674 0 0 -95.7261 PRESSURE: 1952100 -11707.8 -8.93251 6.37206 -8.93251 -11125.1 35.2099 19.3258 40.4274 -12565.2 GPRESSURE: 1952100 779.156 -7.56316 -2.42447 -195.012 1239.94 -158.823 18.1923 13.2129 -568.429 PRESSAVG: 1952100 676.636 -61.8871 175.959 -61.8871 502.585 3.43553 184.479 8.26721 -1190.53 GPRESSAVG: 1952100 679.972 -54.6187 177.499 -71.01 499.141 -4.10552 185.245 7.44984 -1191.65 ENERGY: 1952100 6343.8414 12330.8576 5037.3280 253.9398 -113783.3526 1590.9669 0.6954 0.0000 35063.0781 -53162.6454 307.2009 -88225.7235 -52981.6082 308.8172 -11799.3790 483.5573 455318.9395 -3.7707 -4.1787 SMD 1952200 -17.6734 -5.99598 -14.3832 0 -0 83.0929 PRESSURE: 1952200 -12235.5 269.876 -377.545 269.876 -11825.7 28.4947 -367.115 29.0916 -13266.8 GPRESSURE: 1952200 88.269 64.8637 18.135 109.568 328.602 -184.922 -227.701 -255.057 -1363.82 PRESSAVG: 1952200 565.221 76.8416 -22.5189 76.8416 510.036 -50.6161 -8.70723 -50.2475 -1077.66 GPRESSAVG: 1952200 562.447 73.1378 -29.4327 77.6905 517.653 -40.3005 -5.03437 -58.9008 -1079.42 ENERGY: 1952200 6466.5846 12252.2808 5019.5907 262.2266 -113480.8450 1147.5058 0.9879 0.0000 35318.5531 -53013.1155 309.4392 -88331.6686 -52829.7998 309.2262 -12442.6677 -315.6511 456753.4489 -0.8008 0.2253 SMD 1952300 -17.6663 -5.79815 -14.6847 0 -0 187.488 PRESSURE: 1952300 -11320.8 -168.672 191.609 -168.672 -11086.5 38.5861 192.306 35.2898 -12901.2 GPRESSURE: 1952300 893.422 -77.2339 299.772 -170.423 777.426 -215.111 295.232 -214.995 -989.388 PRESSAVG: 1952300 574.4 75.8548 -15.0863 75.8548 555.439 -103.585 -9.64983 -105.432 -1141.04 GPRESSAVG: 1952300 578.935 81.1345 -8.88943 74.5594 553.488 -107.18 -4.69706 -100.045 -1141.21 ENERGY: 1952300 6334.9848 12312.9106 5036.7475 261.5518 -113702.2742 1404.2833 0.8440 0.0000 35323.0620 -53027.8902 309.4787 -88350.9523 -52840.5770 309.8699 -11769.5022 227.1534 455957.9092 -3.7334 -2.9289 SMD 1952400 -17.6374 -5.51948 -14.8005 0 -0 227.38 PRESSURE: 1952400 -11758.8 -98.977 15.8949 -98.977 -11433.2 522.821 16.6496 518.117 -13575.3 GPRESSURE: 1952400 352.211 340.574 55.9692 25.3822 465.509 283.827 114.947 251.613 -1694.46 PRESSAVG: 1952400 609.927 26.1036 22.1799 26.1036 601.331 -23.0182 21.0832 -27.9941 -1103.78 GPRESSAVG: 1952400 604.038 21.6115 21.878 35.3559 599.791 -16.0973 12.4032 -18.9668 -1100.04 ENERGY: 1952400 6360.0040 12400.9379 5039.4669 245.4459 -113276.4243 1024.8869 0.8175 0.0000 35178.0014 -53026.8638 308.2078 -88204.8651 -52844.2179 309.7785 -12255.7794 -292.2479 457307.4085 35.8246 34.5978 SMD 1952500 -17.2357 -5.2929 -14.3326 0 -0 64.4899 PRESSURE: 1952500 -11937.6 -173.405 -388.839 -173.405 -11943.4 259.738 -383.93 262.74 -13312.6 GPRESSURE: 1952500 249.582 -181.363 -81.4183 -316.939 267.415 262.561 -200.276 118.749 -1477.88 PRESSAVG: 1952500 546.305 58.8556 -0.889598 58.8556 541.023 79.42 0.659865 79.2825 -1147.59 GPRESSAVG: 1952500 555.747 59.4151 -2.58568 46.6839 540.287 74.1446 4.54573 70.8915 -1144.84 ENERGY: 1952500 6290.2011 12262.2342 5001.1018 254.5942 -113225.3908 1130.9668 1.9900 0.0000 35236.5761 -53047.7266 308.7210 -88284.3027 -52861.1492 309.5318 -12397.8645 -320.2927 456258.9315 -20.0867 -16.2690 SMD 1952600 -16.5764 -5.29221 -14.1211 0 0 -9.35129 PRESSURE: 1952600 -11637.6 68.7674 -17.9921 68.7674 -11747.5 17.2887 -10.1571 21.1671 -12751.7 GPRESSURE: 1952600 921.474 -105.334 116.815 -6.47037 625.948 51.5195 117.819 -4.12696 -830.62 PRESSAVG: 1952600 535.879 -37.4449 170.361 -37.4449 568.911 27.4071 177.718 31.7711 -1115.56 GPRESSAVG: 1952600 532.311 -37.0872 171.288 -37.4629 582.541 26.8107 180.881 29.7117 -1115.21 ENERGY: 1952600 6327.5093 12103.8004 5028.3222 254.2022 -113556.6602 1435.7739 1.7677 0.0000 35298.6380 -53106.6466 309.2647 -88405.2845 -52916.7660 309.1563 -12045.5931 238.9340 455326.8265 -3.5887 -0.1207 SMD 1952700 -16.4867 -4.7123 -14.0942 0 0 -19.0426 PRESSURE: 1952700 -11976.2 -87.2366 -129.649 -87.2366 -11763.1 -170.251 -124.004 -166.119 -12883.4 GPRESSURE: 1952700 587.344 -171.953 -30.0609 -192.963 740.45 -8.40404 46.2379 19.0938 -698.029 PRESSAVG: 1952700 598.629 -9.15449 61.1197 -9.15449 506.628 -0.621582 66.6452 5.05797 -1050.36 GPRESSAVG: 1952700 597.576 -4.02367 63.4802 -11.0891 503.735 -0.998432 54.0472 8.16064 -1045.97 ENERGY: 1952700 6413.5304 12307.3554 5030.8028 254.3088 -113693.6624 1369.6624 0.2612 0.0000 35235.1138 -53082.6276 308.7082 -88317.7414 -52895.3618 308.8407 -12207.5557 209.9218 454770.9748 18.3003 18.4480 SMD 1952800 -16.1699 -4.01081 -14.0596 0 0 -31.3989 PRESSURE: 1952800 -12188.6 -429.529 -86.1129 -429.529 -11640.1 -242.183 -77.8509 -244.426 -12997.1 GPRESSURE: 1952800 313.828 -341.685 -7.93732 -236.798 703.371 -91.853 -15.1798 -281.167 -976.58 PRESSAVG: 1952800 604.333 -27.5516 -22.1916 -27.5516 498.278 -60.167 -17.5105 -58.0493 -1049.81 GPRESSAVG: 1952800 603.251 -19.0946 -33.8111 -25.8799 491.28 -56.464 -8.37004 -56.4599 -1056.8 ENERGY: 1952800 6268.2487 12177.5584 5046.2804 276.7327 -113204.4281 1031.2625 0.4437 0.0000 35261.3973 -53142.5045 308.9384 -88403.9018 -52950.7508 308.9737 -12275.2836 13.5398 455175.9298 17.6000 12.5763 SMD 1952900 -16.2533 -3.29238 -14.1238 0 0 -9.44586 PRESSURE: 1952900 -11839.1 -121.655 -175.366 -121.655 -11567 -47.0627 -163.224 -56.1783 -13364.9 GPRESSURE: 1952900 485.572 -191.759 -139.545 -61.4295 704.671 -5.41824 -90.5146 -103.564 -1026.85 PRESSAVG: 1952900 490.619 -27.1885 24.8817 -27.1885 648.953 -94.1661 35.3006 -99.2274 -1097.49 GPRESSAVG: 1952900 489.844 -36.5526 40.3769 -27.9409 645.853 -100.208 28.6383 -102.953 -1094.71 ENERGY: 1952900 6443.9464 12173.3951 4998.3795 249.8413 -113568.7094 1284.9437 1.0913 0.0000 35223.4223 -53193.6899 308.6057 -88417.1122 -53010.0409 308.8047 -12256.9794 54.4637 455123.0133 14.0273 13.6639 SMD 1953000 -16.4662 -3.04441 -14.7444 0 -0 205.781 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1953000 -11494.4 -38.0001 -173.666 -38.0001 -10996.6 -472.28 -153.59 -484.896 -13176.5 GPRESSURE: 1953000 794.146 74.4742 -58.4887 -129.979 887.852 17.662 -51.5661 -171.158 -1017.23 PRESSAVG: 1953000 527.336 23.4164 84.6738 23.4164 644.206 -110.007 99.2089 -118.077 -1202.88 GPRESSAVG: 1953000 523.583 19.1468 73.235 25.8047 645.673 -95.5813 101.571 -121.476 -1205.32 TIMING: 1953000 CPU: 15911.7, 0.0228681/step Wall: 15911.7, 0.0228681/step, 33.705 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1953000 6302.7378 12165.2232 5006.5962 243.6614 -113801.5211 1414.6251 1.2211 0.0000 35362.8436 -53304.6127 309.8272 -88667.4563 -53113.8650 309.5115 -11889.1720 221.5882 455274.2245 -10.4461 -12.0226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1953000 WRITING COORDINATES TO DCD FILE AT STEP 1953000 WRITING COORDINATES TO RESTART FILE AT STEP 1953000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1953000 FINISHED WRITING RESTART VELOCITIES SMD 1953100 -16.3765 -3.28716 -14.4724 0 -0 110.958 PRESSURE: 1953100 -11159.8 383.241 -70.1454 383.241 -11203.5 -410.325 -62.544 -417.993 -13902.1 GPRESSURE: 1953100 693.469 136.722 -146.452 339.418 395.708 -235.046 -3.92023 -71.0855 -1704.97 PRESSAVG: 1953100 578.132 -26.9348 -28.0697 -26.9348 603.12 -68.3993 -18.3034 -76.3689 -1229.75 GPRESSAVG: 1953100 590.824 -33.571 -28.0902 -21.6858 600.007 -79.4793 -9.66222 -80.0099 -1233.58 ENERGY: 1953100 6372.8464 12336.9481 4992.9901 249.8104 -113475.9817 1197.6508 0.9135 0.0000 35044.3457 -53280.4767 307.0368 -88324.8224 -53097.9467 308.0760 -12088.4837 -205.2627 455630.2986 -16.1653 -14.2508 SMD 1953200 -16.3985 -3.79681 -14.2411 0 -0 30.2528 PRESSURE: 1953200 -11697.6 109.604 130.11 109.604 -11688.2 -460.142 132.75 -465.876 -13372 GPRESSURE: 1953200 714.378 -238.233 223.949 58.6719 542.083 -81.1839 54.4742 -172.725 -1113.44 PRESSAVG: 1953200 732.409 53.7609 51.3849 53.7609 532.674 -88.5441 53.6078 -97.5515 -1251.7 GPRESSAVG: 1953200 733.183 61.3596 71.6833 44.8447 540.189 -88.5318 42.8444 -89.0075 -1251.26 ENERGY: 1953200 6299.4059 12212.2552 5047.4134 236.1634 -113935.9977 1548.7684 0.4677 0.0000 35316.4255 -53275.0981 309.4206 -88591.5236 -53091.6995 308.5570 -12252.6063 47.6728 454957.1114 4.4606 7.3698 SMD 1953300 -16.5234 -4.43749 -14.01 0 0 -50.3873 PRESSURE: 1953300 -11954 -17.8539 -36.3484 -17.8539 -11628.5 -298.487 -33.5117 -297.389 -13620.5 GPRESSURE: 1953300 318.943 84.9675 46.5044 -123.289 271.197 -150.606 9.65038 -67.3038 -1438.41 PRESSAVG: 1953300 657.601 -36.849 98.4277 -36.849 527.596 -73.1196 101.684 -74.9969 -1173.73 GPRESSAVG: 1953300 646.451 -38.969 86.4868 -20.2001 534.637 -68.6893 100.155 -81.538 -1171.93 ENERGY: 1953300 6327.7709 12120.7678 5011.8699 244.4620 -113343.5895 1223.2872 0.3205 0.0000 35012.1514 -53402.9598 306.7547 -88415.1111 -53220.2972 307.4927 -12400.9987 -282.7554 456891.3902 3.8214 3.0523 SMD 1953400 -16.8914 -5.00034 -14.1532 0 0 -0.962485 PRESSURE: 1953400 -11604.2 -200.264 80.4642 -200.264 -11040.3 -39.0597 80.9909 -40.1802 -13160.2 GPRESSURE: 1953400 633.553 -258.222 363.873 100.088 858.476 -144.692 -84.7319 -82.964 -1029.32 PRESSAVG: 1953400 598.002 13.9542 57.7129 13.9542 551.376 -94.8975 61.2276 -95.6563 -1191.84 GPRESSAVG: 1953400 605.854 22.7844 56.7314 10.3726 551.895 -103.834 67.6751 -83.2543 -1196.27 ENERGY: 1953400 6337.7163 12180.2240 4976.2308 245.0379 -113869.9124 1587.8102 0.3122 0.0000 35095.5368 -53447.0443 307.4853 -88542.5810 -53259.3553 308.1115 -11934.8873 154.2355 455363.5567 -14.1551 -12.8413 SMD 1953500 -17.2143 -5.62399 -13.9109 0 0 -85.4893 PRESSURE: 1953500 -12007.8 129.029 391.289 129.029 -11277.7 -163.345 394.89 -161.871 -13498.6 GPRESSURE: 1953500 299.813 218.187 444.441 187.11 702.67 -218.911 187.02 -95.309 -1190.77 PRESSAVG: 1953500 588.574 -37.2949 83.2371 -37.2949 650.769 -123.925 84.6682 -125.749 -1261.43 GPRESSAVG: 1953500 587.364 -37.4298 86.095 -39.7697 643.776 -117.512 82.8533 -136.756 -1258.18 ENERGY: 1953500 6371.4036 12197.2609 5015.4535 263.6071 -113409.6364 1282.7423 0.4850 0.0000 34807.7833 -53470.9006 304.9641 -88278.6839 -53291.4747 307.3530 -12261.3626 -62.7639 456339.9129 -7.3622 -9.0124 SMD 1953600 -17.2769 -5.23427 -14.0164 0 0 -49.1842 PRESSURE: 1953600 -11884.7 -62.1398 347.919 -62.1398 -11817.2 78.9468 354.674 85.4937 -13037.4 GPRESSURE: 1953600 499.218 -38.8635 276.409 32.2886 338.903 294.265 226.59 107.208 -1120.47 PRESSAVG: 1953600 539.89 -47.6475 75.6485 -47.6475 678.518 5.64558 81.4935 9.38838 -1185.4 GPRESSAVG: 1953600 540.621 -55.5574 75.0857 -52.8583 672.589 10.5286 87.2955 8.80035 -1183.07 ENERGY: 1953600 6394.7619 12147.5231 4978.7468 245.5535 -113616.6419 1285.1350 0.5052 0.0000 35136.6664 -53427.7498 307.8456 -88564.4162 -53246.4661 307.0385 -12246.4533 -94.1150 455529.6728 11.0030 10.0483 SMD 1953700 -16.5286 -4.36617 -14.0761 0 0 -28.7829 PRESSURE: 1953700 -11411.5 -94.4399 27.7133 -94.4399 -11448 -304.053 32.4176 -295.996 -12910.1 GPRESSURE: 1953700 1108.96 171.363 11.0466 36.5142 888.715 -81.3371 -81.7922 -112.623 -1015.9 PRESSAVG: 1953700 568.285 -49.3741 -10.1661 -49.3741 584.254 -179.341 -6.15312 -173.357 -1201.27 GPRESSAVG: 1953700 561.931 -42.0308 -15.432 -43.2376 593.005 -177.095 -17.8589 -183.348 -1198.5 ENERGY: 1953700 6362.8888 12193.4584 5004.6753 262.2169 -113797.0085 1457.3280 1.0210 0.0000 35149.1803 -53366.2399 307.9553 -88515.4202 -53183.2095 308.6279 -11923.1854 327.2555 455188.7902 -16.2448 -14.5206 SMD 1953800 -16.3153 -3.52548 -14.1406 0 0 -6.7386 PRESSURE: 1953800 -11637.8 -312.046 -44.1934 -312.046 -11953.4 -231.543 -36.071 -230.804 -13013.9 GPRESSURE: 1953800 617.996 -144 -348.42 -36.3261 540.513 -275.554 -36.043 -188.191 -920.172 PRESSAVG: 1953800 490.172 -1.52232 -100.736 -1.52232 617.915 -108.932 -91.9549 -102.885 -1095.8 GPRESSAVG: 1953800 489.944 -2.33764 -90.3388 0.839058 608.763 -123.936 -83.894 -92.47 -1098.84 ENERGY: 1953800 6391.6784 12117.9755 5013.4221 248.8788 -113350.7117 1103.5966 0.4872 0.0000 35077.6752 -53396.9980 307.3288 -88474.6731 -53215.0723 307.2813 -12201.7051 79.4458 455498.8411 4.0959 -0.0446 SMD 1953900 -16.4768 -3.76202 -14.2386 0 -0 26.9436 PRESSURE: 1953900 -11934.3 -32.3264 -40.584 -32.3264 -11488.8 5.79238 -29.6079 18.5276 -13277.1 GPRESSURE: 1953900 342.659 128.591 -204.709 54.1483 758.807 -86.1315 -3.01432 13.8169 -867.909 PRESSAVG: 1953900 519.1 -42.2714 9.20422 -42.2714 664.552 18.0421 17.1124 20.0457 -1136.16 GPRESSAVG: 1953900 516.128 -47.5305 2.39493 -55.3175 667.043 25.8892 18.6321 18.3559 -1135.18 ENERGY: 1953900 6330.1601 12231.5897 4969.0441 268.3260 -113514.3841 1227.4714 1.2958 0.0000 35204.7377 -53281.7593 308.4420 -88486.4970 -53099.2348 308.4178 -12233.4148 77.8522 454977.7883 15.8298 15.9985 SMD 1954000 -16.7326 -4.34742 -14.3019 0 -0 48.6089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1954000 -11820.1 -197.65 -277.096 -197.65 -11868.3 -513.069 -265.816 -497.337 -13462.2 GPRESSURE: 1954000 272.216 -61.7822 -100.882 -161.884 589.845 -576.68 143.654 -356.053 -1254.64 PRESSAVG: 1954000 485.815 -79.718 -66.2763 -79.718 672.869 -40.4595 -53.4773 -25.4157 -1211.98 GPRESSAVG: 1954000 484.132 -67.3653 -63.5553 -79.8829 668.606 -37.387 -49.5525 -23.8361 -1208.85 TIMING: 1954000 CPU: 15934.6, 0.0229584/step Wall: 15934.6, 0.0229584/step, 33.8318 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1954000 6366.5445 12302.7385 5025.6233 269.1875 -113159.1676 1204.0499 1.2614 0.0000 34718.5114 -53271.2512 304.1820 -87989.7625 -53092.7475 307.9249 -12383.5536 -130.8582 456433.7574 -17.7662 -18.7040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1954000 WRITING COORDINATES TO DCD FILE AT STEP 1954000 WRITING COORDINATES TO RESTART FILE AT STEP 1954000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1954000 FINISHED WRITING RESTART VELOCITIES SMD 1954100 -16.875 -4.7776 -14.2577 0 -0 32.8911 PRESSURE: 1954100 -11609.3 -92.3288 -38.2351 -92.3288 -11600.8 204.543 -32.3399 212.338 -13395.6 GPRESSURE: 1954100 702.845 -27.9064 225.324 52.7137 872.602 37.3323 85.7396 59.4535 -1163.86 PRESSAVG: 1954100 566.131 35.8365 29.6753 35.8365 687.668 69.2677 38.2166 80.4525 -1196.12 GPRESSAVG: 1954100 572.867 32.985 28.3473 37.8356 691.655 74.384 36.2628 73.6548 -1201.88 ENERGY: 1954100 6311.9038 12077.5328 5009.5549 240.8474 -113510.3849 1397.7616 0.5061 0.0000 35195.7533 -53276.5250 308.3633 -88472.2783 -53092.7389 307.7181 -12201.8962 137.1952 455011.9290 19.2273 20.8810 SMD 1954200 -16.8087 -5.06093 -13.8275 0 0 -116.916 PRESSURE: 1954200 -11608.1 196.458 -107.698 196.458 -11739.9 -116.467 -99.2463 -120.156 -13340.7 GPRESSURE: 1954200 665.633 145.076 -68.5997 173.912 463.549 -109.374 -75.4437 39.2821 -1196.18 PRESSAVG: 1954200 472.056 10.7969 15.0573 10.7969 647.257 58.7547 24.661 61.8611 -1126.21 GPRESSAVG: 1954200 466.511 -5.49126 26.5747 8.20069 645.818 49.998 14.6203 69.667 -1120.97 ENERGY: 1954200 6343.2327 12131.6807 4966.0058 243.0970 -113276.8596 1150.6496 0.3708 0.0000 35169.6215 -53272.2016 308.1343 -88441.8231 -53085.2019 307.8738 -12229.5786 -22.3319 455831.8122 -2.2977 -2.8804 SMD 1954300 -16.9896 -4.92477 -13.7107 0 0 -157.829 PRESSURE: 1954300 -11079.8 54.0458 180.005 54.0458 -10923.2 21.8077 184.325 27.7545 -13453 GPRESSURE: 1954300 1163.38 -21.2977 305.515 189.781 1037.65 237.004 239.436 59.4626 -1211.71 PRESSAVG: 1954300 661.16 97.953 76.9503 97.953 513.52 60.8589 83.9745 60.7422 -1176.34 GPRESSAVG: 1954300 658.21 100.91 71.7677 108.17 520.601 55.5061 83.6845 63.0735 -1190.04 ENERGY: 1954300 6379.6380 12226.6563 5083.9178 236.1698 -113482.0270 1321.9575 0.5322 0.0000 35007.4089 -53225.7465 306.7131 -88233.1554 -53045.2544 308.2352 -11818.6879 329.7730 455398.8064 -0.5548 -3.7421 SMD 1954400 -16.8463 -5.03946 -13.8102 0 0 -123.599 PRESSURE: 1954400 -12172 195.907 134.671 195.907 -11608.5 91.5279 145.072 102.986 -13916.9 GPRESSURE: 1954400 142.837 80.4822 -4.00554 185.957 501.092 314.103 25.3381 125.331 -1754.49 PRESSAVG: 1954400 509.896 48.896 127.845 48.896 562.697 -1.48475 134.854 7.09776 -1122.26 GPRESSAVG: 1954400 516.577 52.4959 111.652 45.125 557.831 -3.13199 132.312 -4.21219 -1104.78 ENERGY: 1954400 6422.7316 12207.9445 4988.3608 261.9927 -113385.4926 1124.2617 0.8347 0.0000 35218.7255 -53160.6411 308.5646 -88379.3665 -52977.8718 308.4114 -12565.7978 -370.1857 455957.0007 -16.5565 -10.1241 SMD 1954500 -16.8988 -4.75619 -14.1376 0 0 -10.2061 PRESSURE: 1954500 -12175.3 88.4691 363.013 88.4691 -12201 -90.0059 372.412 -78.5231 -13384.1 GPRESSURE: 1954500 -39.7345 77.8407 222.079 98.2336 -51.4861 -109.643 187.322 23.2451 -1432.07 PRESSAVG: 1954500 488.983 67.8613 138.77 67.8613 514.117 -38.3162 148.316 -24.8822 -1020.26 GPRESSAVG: 1954500 496.619 66.3736 152.449 63.7719 512.4 -33.7166 146.133 -10.6561 -1037.93 ENERGY: 1954500 6359.5183 12201.9555 5049.9155 241.4907 -113016.5785 1055.0783 1.3607 0.0000 35010.7914 -53096.4682 306.7428 -88107.2596 -52912.9920 308.2052 -12586.8226 -507.7641 456698.8383 -5.7201 -9.6374 SMD 1954600 -16.3973 -4.91504 -14.2881 0 -0 41.7118 PRESSURE: 1954600 -11773.2 149.554 107.863 149.554 -11584 -149.114 114.385 -137.927 -12940.2 GPRESSURE: 1954600 490.606 43.4105 18.1246 47.3259 534.244 -162.049 39.1603 -209.303 -797.156 PRESSAVG: 1954600 618.04 96.7522 104.093 96.7522 550.249 45.3041 111.63 59.7968 -1138.44 GPRESSAVG: 1954600 605.408 97.6725 94.6774 98.2899 550.912 44.1063 119.232 52.4529 -1139.39 ENERGY: 1954600 6351.7321 12242.6582 5047.0376 259.8353 -113458.7320 1245.6426 1.1234 0.0000 35097.9579 -53212.7448 307.5065 -88310.7027 -53029.5228 307.7379 -12099.1535 75.8981 454967.0648 9.9485 5.6438 SMD 1954700 -16.7395 -4.79791 -13.9273 0 0 -83.9798 PRESSURE: 1954700 -11017.2 197.825 -32.699 197.825 -11195.6 -309.985 -24.2162 -309.918 -12945.1 GPRESSURE: 1954700 999.701 19.0484 -44.6882 1.30576 830.327 -230.296 31.2869 -266.925 -872.721 PRESSAVG: 1954700 630.99 175.907 92.2199 175.907 504.622 41.743 100.494 48.1974 -1139.08 GPRESSAVG: 1954700 636.497 185.305 97.7096 169.264 508.517 44.6878 101.756 45.9294 -1126.74 ENERGY: 1954700 6337.0131 12268.3203 4992.4134 255.2113 -113237.3439 1183.7718 0.8068 0.0000 34954.5031 -53245.3041 306.2496 -88199.8073 -53073.1943 308.0303 -11719.3266 319.1026 454537.3454 -1.1553 6.0921 SMD 1954800 -16.789 -4.80052 -13.6881 0 0 -167.425 PRESSURE: 1954800 -11206.3 389.675 -44.7166 389.675 -12133.9 -275.58 -35.7875 -267.304 -12645.5 GPRESSURE: 1954800 830.347 275.658 -45.3316 171.341 423.188 -251.597 176.553 -95.7012 -807.486 PRESSAVG: 1954800 577.792 155.112 22.8261 155.112 536.909 -72.4043 30.8274 -69.7011 -1163.77 GPRESSAVG: 1954800 579.278 147.558 24.85 165.783 533.372 -82.1868 30.7266 -65.12 -1162.47 ENERGY: 1954800 6291.2970 12140.8446 4973.3881 241.7122 -113310.2592 1313.8122 1.9440 0.0000 35038.9964 -53308.2647 306.9899 -88347.2611 -53126.3388 307.2755 -11995.2348 148.6832 455332.0002 -16.3562 -16.6069 SMD 1954900 -16.6905 -4.65118 -13.9445 0 0 -78.6678 PRESSURE: 1954900 -11491 -120.94 -71.2707 -120.94 -12498.2 -199.467 -67.7313 -192.233 -13585.2 GPRESSURE: 1954900 564.425 -149.832 16.2028 -131.784 95.7962 -309.662 -30.35 -268.175 -1623.08 PRESSAVG: 1954900 709.308 40.1738 81.8844 40.1738 432.977 -30.7076 88.0631 -24.6782 -1135.16 GPRESSAVG: 1954900 709.043 51.1198 78.3118 32.804 435.165 -25.7492 77.2036 -30.8416 -1141.01 ENERGY: 1954900 6385.2142 12281.1512 4982.5667 250.0273 -113513.9118 1103.3957 1.5432 0.0000 35172.7264 -53337.2870 308.1616 -88510.0134 -53153.7793 308.3480 -12524.7916 -320.9537 455430.2798 2.3739 1.0667 SMD 1955000 -16.2123 -4.63513 -14.3558 0 -0 63.8452 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1955000 -11642.6 -219.285 -175.282 -219.285 -12125.4 84.1664 -167.94 93.4035 -13489.8 GPRESSURE: 1955000 720.513 -44.2305 -18.1359 13.9536 278.144 -53.2132 -48.5714 47.2507 -1320.79 PRESSAVG: 1955000 764.819 -4.8303 -31.1198 -4.8303 365.25 19.7083 -24.9122 27.0204 -1126.04 GPRESSAVG: 1955000 759.499 -14.7574 -31.9986 -9.33569 366.334 18.5088 -18.3463 29.4834 -1126.76 TIMING: 1955000 CPU: 15957.5, 0.0229401/step Wall: 15957.5, 0.0229401/step, 33.7984 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1955000 6297.3938 12250.0087 5011.0359 245.3418 -113455.5784 1155.9068 1.3304 0.0000 35004.1857 -53490.3752 306.6849 -88494.5609 -53305.6198 307.8818 -12419.2813 -107.3763 455599.9985 1.3425 -0.3087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1955000 WRITING COORDINATES TO DCD FILE AT STEP 1955000 WRITING COORDINATES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART VELOCITIES SMD 1955100 -16.1234 -4.62948 -14.4132 0 -0 83.4277 PRESSURE: 1955100 -11380.5 -500.021 -57.5045 -500.021 -12433.2 -165.759 -38.6454 -157.715 -14276.2 GPRESSURE: 1955100 708.339 -199.746 173.83 -390.582 175.253 -148.587 182.619 -9.56181 -1986.54 PRESSAVG: 1955100 576.181 -114.462 -13.7364 -114.462 481.36 57.9223 -0.458905 67.1466 -1073.95 GPRESSAVG: 1955100 579.347 -120.367 -7.7388 -90.4911 482.154 57.1767 5.03243 71.1798 -1075.16 ENERGY: 1955100 6359.8383 12162.9499 5075.2033 246.4138 -113444.2950 977.2769 2.0668 0.0000 35230.4818 -53390.0642 308.6676 -88620.5459 -53208.0937 307.4176 -12696.6106 -367.6505 455881.2378 -5.4680 -4.5539 SMD 1955200 -16.5079 -5.02974 -14.0399 0 0 -46.5985 PRESSURE: 1955200 -10939.6 253.756 -0.706786 253.756 -11769.9 -131.768 19.9279 -130.43 -12784.4 GPRESSURE: 1955200 1091.16 -94.6643 80.8572 38.0353 541.774 -141.88 -27.6071 -165.429 -797.079 PRESSAVG: 1955200 650.678 71.3709 15.4855 71.3709 377.946 -103.054 33.3751 -97.9962 -1071.14 GPRESSAVG: 1955200 643.016 86.3276 13.5738 51.5877 375.209 -103.362 38.7948 -96.3193 -1072.5 ENERGY: 1955200 6309.9697 12150.3620 5085.8697 241.8018 -113567.9204 1361.5967 1.6569 0.0000 35016.7496 -53399.9138 306.7950 -88416.6635 -53217.6127 307.4600 -11831.2967 278.6190 455261.3749 -14.1724 -18.0908 LDB: ============= START OF LOAD BALANCING ============== 15969.7 LDB: ============== END OF LOAD BALANCING =============== 15969.7 SMD 1955300 -16.8091 -5.47257 -14.0739 0 0 -35.1357 PRESSURE: 1955300 -11177.3 125.657 -194.567 125.657 -11984.5 -78.994 -173.748 -78.9233 -13404.7 GPRESSURE: 1955300 730.129 105.739 -98.5129 244.723 484.749 5.8306 -73.739 27.5698 -1266.48 PRESSAVG: 1955300 676.015 44.8871 -87.7829 44.8871 381.469 -37.0009 -70.2824 -36.4839 -1123.08 GPRESSAVG: 1955300 679.56 20.2984 -86.4255 49.8531 387.973 -34.5463 -74.2785 -37.8494 -1123.63 ENERGY: 1955300 6274.2729 12226.3987 5029.8285 234.0730 -113661.9065 1199.0763 2.2080 0.0000 35222.3560 -53473.6931 308.5964 -88696.0491 -53293.8653 307.1964 -12188.8428 -17.2003 455422.6496 -21.8664 -18.6979 LDB: ============= START OF LOAD BALANCING ============== 15972 LDB: TIME 15972 LOAD: AVG 1.50982 MAX 1.54493 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22549 LDB: TIME 15972 LOAD: AVG 1.50982 MAX 1.54493 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22549 LDB: ============== END OF LOAD BALANCING =============== 15972 SMD 1955400 -17.2303 -5.26555 -14.0614 0 0 -39.8028 PRESSURE: 1955400 -11260.2 -183.228 -71.2676 -183.228 -12052.4 79.9578 -57.4608 72.2367 -13518.8 GPRESSURE: 1955400 705.542 -4.91689 78.9075 77.0294 225.468 84.1902 -27.4109 -32.7597 -1362.74 PRESSAVG: 1955400 749.615 -39.6677 37.4892 -39.6677 374.071 -42.4653 55.8404 -45.4981 -1102.62 GPRESSAVG: 1955400 752.646 -26.2704 33.3457 -34.1987 366.992 -40.4842 60.0745 -43.1886 -1086.38 ENERGY: 1955400 6404.2018 12256.6635 4998.3607 241.9451 -113467.4305 1111.6907 1.8033 0.0000 34981.1095 -53471.6559 306.4827 -88452.7654 -53293.5777 307.6939 -12277.1252 -143.9107 454942.9866 7.0230 11.0874 SMD 1955500 -17.2253 -5.05422 -13.9188 0 0 -89.7098 PRESSURE: 1955500 -11302.3 -592.197 79.9362 -592.197 -11441.7 102.697 99.6117 92.9166 -13819.6 GPRESSURE: 1955500 707.692 -296.101 236.17 -186.066 856.988 -46.6913 91.2131 143.727 -1411.39 PRESSAVG: 1955500 681.082 -39.2114 -18.4374 -39.2114 491.278 -5.07937 -1.20048 -18.1796 -1181.11 GPRESSAVG: 1955500 694.25 -35.7422 -10.7135 -45.2604 494.802 -10.2923 -10.0982 -18.6708 -1192.94 ENERGY: 1955500 6365.5109 12260.8931 5020.6659 266.5086 -113660.8363 1170.0163 3.2688 0.0000 35131.7735 -53442.1991 307.8027 -88573.9726 -53258.8282 308.0776 -12187.8620 51.0954 454707.7817 -2.9184 -1.2966 SMD 1955600 -16.7348 -4.92308 -14.1462 0 0 -11.0387 PRESSURE: 1955600 -11560.3 -160.993 51.5887 -160.993 -12075.5 117.382 63.9156 124.555 -13466.1 GPRESSURE: 1955600 849.683 -110.872 69.704 -303.575 506.917 256.785 214.692 190.837 -1210.44 PRESSAVG: 1955600 671.951 80.2017 38.0823 80.2017 560.735 -57.2612 52.0145 -57.5506 -1261.63 GPRESSAVG: 1955600 669.094 84.3274 32.0444 71.9611 562.523 -54.2625 67.4161 -54.3529 -1263.15 ENERGY: 1955600 6278.2197 12233.3073 4993.8349 255.6925 -113904.6435 1537.2884 1.9542 0.0000 35092.4879 -53511.8585 307.4586 -88604.3463 -53328.7442 308.8103 -12367.3137 48.7195 454447.4225 -9.6482 -10.5120 SMD 1955700 -16.5658 -4.75549 -14.3954 0 -0 75.1922 PRESSURE: 1955700 -11951.1 -113.749 129.93 -113.749 -12281 81.7041 144.363 101.88 -13162.5 GPRESSURE: 1955700 611.072 -299.795 120.92 -142.864 309.398 97.5137 136.681 -98.6105 -874.521 PRESSAVG: 1955700 589.342 57.6604 -36.8508 57.6604 583.316 -42.0697 -24.0764 -29.6166 -1186.27 GPRESSAVG: 1955700 584.993 41.1682 -33.6978 77.262 578.624 -41.0951 -31.8177 -33.5535 -1187.88 ENERGY: 1955700 6381.3343 12137.8587 5017.3716 239.9380 -113600.0221 1287.8180 2.0998 0.0000 35084.5683 -53449.0333 307.3892 -88533.6016 -53267.9984 309.0919 -12464.8559 15.3162 455473.9342 -4.5381 -8.0863 SMD 1955800 -16.7381 -4.61946 -14.3002 0 -0 41.7456 PRESSURE: 1955800 -12367.9 90.0711 137.499 90.0711 -12307.1 33.0353 157.409 47.8876 -13339 GPRESSURE: 1955800 163.379 113.594 189.674 66.1021 61.7924 -127.584 183.981 -82.9678 -1233.05 PRESSAVG: 1955800 501.041 13.3766 55.4793 13.3766 546.967 11.1625 74.1572 30.7457 -1072.22 GPRESSAVG: 1955800 498.373 28.0083 50.2023 6.68872 547.51 22.0635 67.028 14.9823 -1066.65 ENERGY: 1955800 6285.2615 12220.6706 5002.4820 251.2124 -113346.7093 1132.2329 2.4294 0.0000 34966.7729 -53485.6476 306.3571 -88452.4205 -53299.8071 307.8193 -12671.3595 -335.9586 456121.6714 -8.0697 -6.9222 SMD 1955900 -16.6318 -4.86108 -13.8541 0 0 -113.557 PRESSURE: 1955900 -12396.6 37.9825 38.6322 37.9825 -11461.9 -177.366 59.9688 -167.959 -13210.7 GPRESSURE: 1955900 407.889 95.496 124.055 -73.269 912.464 -162.52 246.242 -90.5887 -1227.12 PRESSAVG: 1955900 472.067 67.3784 -18.1308 67.3784 614.917 -64.683 3.00646 -53.8129 -1090.93 GPRESSAVG: 1955900 477.344 55.3199 -15.9523 75.1472 621.287 -73.1817 19.6598 -36.3767 -1101.76 ENERGY: 1955900 6301.0470 12223.9712 5046.0413 222.8932 -113718.9286 1356.2514 2.6403 0.0000 35009.2206 -53556.8636 306.7290 -88566.0842 -53370.7312 307.3836 -12356.3865 31.0779 455274.3756 -1.3154 -1.0421 SMD 1956000 -16.9204 -5.0271 -14.1488 0 0 -11.5189 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1956000 -12325 -159.201 200.253 -159.201 -11916 -91.1265 210.673 -73.4813 -13517.7 GPRESSURE: 1956000 100.131 -15.1287 427.218 18.4953 623.338 -124.479 289.035 -136.754 -1359.46 PRESSAVG: 1956000 571.986 77.6129 34.8632 77.6129 661.419 -64.4997 53.7625 -49.3827 -1206.09 GPRESSAVG: 1956000 563.737 84.8768 49.246 66.4139 650.337 -57.9119 47.5655 -58.1287 -1196.8 TIMING: 1956000 CPU: 15980.5, 0.0229169/step Wall: 15980.5, 0.0229169/step, 33.7578 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1956000 6386.0223 12288.0878 5074.4169 243.9440 -113639.3923 1281.0463 1.9328 0.0000 34851.8202 -53512.1221 305.3500 -88363.9423 -53333.9383 306.9489 -12586.2211 -211.9967 455560.2247 9.1049 5.7587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1956000 WRITING COORDINATES TO DCD FILE AT STEP 1956000 WRITING COORDINATES TO RESTART FILE AT STEP 1956000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1956000 FINISHED WRITING RESTART VELOCITIES SMD 1956100 -17.1143 -4.98181 -14.2731 0 -0 31.3059 PRESSURE: 1956100 -12072.1 50.3588 -159.182 50.3588 -11823.9 -46.8528 -147.966 -39.4317 -13174.3 GPRESSURE: 1956100 325.255 195.769 -105.423 220.858 529.306 -84.5276 -175.252 20.7883 -1036.55 PRESSAVG: 1956100 522.275 221.001 86.7886 221.001 525.061 -118.361 99.8048 -107.648 -1060.54 GPRESSAVG: 1956100 527.801 210.847 78.881 224.32 524.978 -122.547 91.3169 -93.4045 -1065.08 ENERGY: 1956100 6290.6458 12264.4809 5056.0872 251.7633 -113638.5236 1366.6299 1.0214 0.0000 34822.0661 -53585.8289 305.0893 -88407.8951 -53398.5515 306.5283 -12356.7950 -60.6629 454994.4043 -4.4008 -4.1012 SMD 1956200 -17.0059 -4.85705 -14.357 0 -0 60.1093 PRESSURE: 1956200 -12219.3 132.075 -207.301 132.075 -11728.4 -181.019 -196.009 -172.529 -13475.3 GPRESSURE: 1956200 472.06 114.019 126.024 277.063 343.781 -38.9061 10.7251 -121.782 -1314.22 PRESSAVG: 1956200 609.497 133.863 36.7752 133.863 555.676 -157.731 47.4004 -147.295 -1030.67 GPRESSAVG: 1956200 614.264 136.639 31.5945 135.222 552.78 -159.708 48.5557 -150.023 -1019.48 ENERGY: 1956200 6265.0830 12308.7172 5082.4453 261.0248 -113706.3918 1301.8931 2.1909 0.0000 34874.8771 -53610.1604 305.5520 -88485.0375 -53425.1238 307.4732 -12474.3041 -166.1261 455060.0593 44.8351 49.1873 SMD 1956300 -17.3167 -4.57819 -14.1736 0 0 -3.9636 PRESSURE: 1956300 -11613.5 -4.09314 -45.2942 -4.09314 -11774.1 -41.6187 -29.9792 -35.1756 -12873.2 GPRESSURE: 1956300 741.64 -79.9319 -94.4951 65.0476 410.539 -216.879 -69.6344 -173.143 -675.018 PRESSAVG: 1956300 550.179 29.6564 37.8492 29.6564 549.334 -77.0175 53.0452 -72.7952 -1113.65 GPRESSAVG: 1956300 544.675 24.1389 38.6923 18.8613 549.036 -84.5333 49.7424 -81.8895 -1112.54 ENERGY: 1956300 6301.1926 12225.5176 5043.6689 243.0676 -113774.7314 1380.9848 1.6587 0.0000 35058.2801 -53520.3610 307.1588 -88578.6411 -53339.8072 307.4892 -12086.9262 159.0537 454986.8134 -4.7139 -6.2768 SMD 1956400 -17.3678 -4.63904 -13.8901 0 0 -102.807 PRESSURE: 1956400 -12239.6 54.4633 -77.1171 54.4633 -11854.1 -253.227 -68.0414 -247.68 -13400.9 GPRESSURE: 1956400 24.5985 255.974 51.5065 74.4546 130.528 -116.606 91.9858 -172.955 -1136.51 PRESSAVG: 1956400 558.093 4.95837 -35.251 4.95837 456.968 -28.9148 -23.4288 -21.2103 -1027.69 GPRESSAVG: 1956400 563.937 5.51434 -34.4549 10.6698 454.758 -20.333 -15.2854 -14.0442 -1042.41 ENERGY: 1956400 6365.5508 12376.5766 5054.6819 240.8306 -113476.2190 1167.2179 0.8644 0.0000 34856.1952 -53414.3016 305.3883 -88270.4967 -53232.9516 307.6172 -12498.1817 -327.1288 455621.9973 -4.2086 -7.9045 SMD 1956500 -17.3963 -4.5696 -14.2799 0 -0 32.2749 PRESSURE: 1956500 -12111.3 128.164 -316.675 128.164 -11986.7 -328.588 -310.876 -325.477 -13625.1 GPRESSURE: 1956500 136.509 145.293 -176.189 91.1077 103.512 -120.398 -298.119 -270.259 -1245.75 PRESSAVG: 1956500 485.441 28.0879 21.9624 28.0879 655.64 -39.7799 29.7231 -36.3043 -1085.89 GPRESSAVG: 1956500 477.202 35.5881 23.2864 15.886 660.105 -47.7982 28.0894 -31.9528 -1079.7 ENERGY: 1956500 6379.6556 12229.6062 5014.7447 249.2776 -113515.5681 1223.3535 0.8947 0.0000 35000.4550 -53417.5808 306.6522 -88418.0358 -53231.9473 307.9823 -12574.3696 -335.2415 455867.1779 18.3983 19.2015 SMD 1956600 -17.0066 -4.73312 -14.8046 0 -0 214.203 PRESSURE: 1956600 -11483.4 399.852 -324.084 399.852 -11421.6 -348.664 -324.147 -347.193 -12491.5 GPRESSURE: 1956600 742.817 44.3582 -88.2245 146.264 875.409 -233.352 -39.8566 -323.885 -197.889 PRESSAVG: 1956600 598.645 255.594 -145.89 255.594 537.346 -55.4405 -144.617 -55.1342 -1122.15 GPRESSAVG: 1956600 602.571 249.255 -152.855 258.841 542.936 -49.3293 -141.723 -61.9952 -1120.51 ENERGY: 1956600 6250.0142 12197.9953 5024.7025 242.1125 -113908.1875 1480.0441 1.0148 0.0000 35310.1222 -53402.1818 309.3653 -88712.3040 -53220.8998 307.9936 -11798.8088 473.4457 455165.7320 4.6149 8.3340 SMD 1956700 -16.8633 -4.69917 -14.8555 0 -0 231.522 PRESSURE: 1956700 -11939.4 567.153 -343.943 567.153 -11682 -66.5306 -341.956 -64.1013 -13342.8 GPRESSURE: 1956700 629.953 158.215 -110.9 326.575 815.567 -110.46 -72.7641 -123.754 -1125.59 PRESSAVG: 1956700 473.109 172.261 -82.8782 172.261 544.895 30.3612 -80.1264 33.2369 -1012.7 GPRESSAVG: 1956700 471.614 179.527 -76.2674 191.136 543.938 33.2042 -78.4809 31.8097 -1008.75 ENERGY: 1956700 6395.6554 12242.4451 5014.9168 264.1902 -113928.6406 1528.4108 0.9737 0.0000 35142.8947 -53339.1539 307.9002 -88482.0486 -53152.0765 308.9292 -12321.3929 106.6449 455062.2928 1.7692 2.2674 SMD 1956800 -16.7358 -4.64815 -14.7197 0 -0 184.025 PRESSURE: 1956800 -11936.5 698.806 -210.757 698.806 -11523.6 29.6157 -209.774 38.7471 -12987.2 GPRESSURE: 1956800 780.272 353.929 -228.025 346.332 665.606 -174.986 -97.4522 -252.559 -740.369 PRESSAVG: 1956800 517.194 177.708 -123.625 177.708 642.347 73.9228 -122.953 81.2894 -1169.99 GPRESSAVG: 1956800 515.186 186.254 -130.693 171.641 644.555 69.7839 -129.742 82.5315 -1167.81 ENERGY: 1956800 6314.4809 12292.2586 5022.6593 235.8369 -113883.5456 1499.6925 1.6898 0.0000 35090.3786 -53426.5490 307.4401 -88516.9276 -53252.9112 308.4343 -12149.0801 235.1695 455956.5569 -3.4824 -2.6906 SMD 1956900 -16.5752 -4.36231 -14.3165 0 -0 43.6044 PRESSURE: 1956900 -12345.9 -349.947 -105.999 -349.947 -12034.5 60.4474 -99.9212 76.6229 -13543.6 GPRESSURE: 1956900 292.497 -137.373 -161.287 -81.0042 305.565 81.5215 -91.6364 -28.6789 -1263.68 PRESSAVG: 1956900 565.367 163.38 -52.4101 163.38 539.506 -10.8821 -46.9165 0.614395 -1114.77 GPRESSAVG: 1956900 573.985 176.341 -56.3006 164.388 531.463 -16.286 -44.697 -0.488542 -1121.05 ENERGY: 1956900 6185.6226 12296.9483 5053.8525 263.3124 -113584.3988 1288.8933 2.5428 0.0000 35045.6810 -53447.5460 307.0485 -88493.2270 -53259.6555 307.5569 -12641.3306 -221.8717 456518.4621 -3.2978 -5.1995 SMD 1957000 -16.5193 -4.17991 -14.3266 0 -0 46.754 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1957000 -12019.5 -330.375 -69.0767 -330.375 -12023 189.549 -64.3701 211.486 -13398.2 GPRESSURE: 1957000 583.201 -175.69 -112.536 -154.21 526.907 165.856 -291.631 199.767 -1150.1 PRESSAVG: 1957000 586.635 44.7049 -10.6762 44.7049 623.595 -38.7674 -4.84029 -17.24 -1069.36 GPRESSAVG: 1957000 579.57 32.7687 -6.64504 50.5393 629.24 -34.7165 -11.0679 -24.1404 -1075.43 TIMING: 1957000 CPU: 16003.3, 0.0228769/step Wall: 16003.3, 0.0228769/step, 33.6927 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1957000 6318.1403 12285.9204 5025.2639 246.6330 -113530.7232 1184.1742 1.8298 0.0000 35001.4795 -53467.2821 306.6612 -88468.7616 -53279.1857 308.3318 -12480.2298 -13.3310 455591.7543 46.9553 44.4611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1957000 WRITING COORDINATES TO DCD FILE AT STEP 1957000 WRITING COORDINATES TO RESTART FILE AT STEP 1957000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1957000 FINISHED WRITING RESTART VELOCITIES SMD 1957100 -16.7913 -4.249 -14.4476 0 -0 88.4432 PRESSURE: 1957100 -12470.9 -390.847 -28.2562 -390.847 -11836 396.301 -20.6651 420.379 -12807.4 GPRESSURE: 1957100 191.201 -36.0017 -20.1542 -87.9617 317.683 186.499 -145.077 102.948 -896.376 PRESSAVG: 1957100 558.311 -12.6848 49.089 -12.6848 493.058 96.348 55.6726 118.511 -953.344 GPRESSAVG: 1957100 552.219 -12.2943 48.2456 -17.59 487.281 94.4999 64.9827 117.554 -957.859 ENERGY: 1957100 6393.9137 12318.8677 4989.8441 282.8638 -113573.3703 1145.8881 2.1695 0.0000 35000.4024 -53439.4208 306.6518 -88439.8232 -53249.8663 307.6157 -12371.4311 -129.1642 455433.4295 32.6752 27.2133 SMD 1957200 -16.454 -4.22674 -14.0716 0 0 -42.5319 PRESSURE: 1957200 -11590.2 294.953 12.1261 294.953 -11154 -197.452 24.0101 -181.442 -12951 GPRESSURE: 1957200 558.169 220.552 -94.8888 384.469 1025.82 48.826 -90.788 -174.44 -1139.61 PRESSAVG: 1957200 434.889 -40.7377 -13.6932 -40.7377 643.441 41.4536 -2.66115 61.561 -1074.82 GPRESSAVG: 1957200 439.822 -48.4756 -0.281734 -37.9686 637.784 49.6047 -10.4455 63.1446 -1067.46 ENERGY: 1957200 6304.2052 12349.5108 4958.5732 235.4072 -113779.6264 1307.1532 1.4637 0.0000 35176.4190 -53446.8941 308.1939 -88623.3130 -53261.5817 308.4685 -11898.3734 148.1253 455232.0252 1.1691 3.3808 SMD 1957300 -16.1956 -4.33229 -13.7093 0 0 -168.747 PRESSURE: 1957300 -12101.2 -105.121 386.885 -105.121 -11621.4 -101.609 399.045 -93.5384 -13278.1 GPRESSURE: 1957300 164.539 -43.4811 336.607 5.22039 347.394 73.851 251.016 112.139 -1392.69 PRESSAVG: 1957300 489.47 121.387 16.8204 121.387 541.734 50.3801 27.5415 60.3674 -1123.82 GPRESSAVG: 1957300 490.784 117.994 2.78461 116.998 549.912 45.982 36.5477 60.8333 -1122.46 ENERGY: 1957300 6392.0619 12265.1875 5031.0355 239.3461 -113455.0880 1045.0502 1.4461 0.0000 34959.5326 -53521.4281 306.2937 -88480.9607 -53337.4049 307.7602 -12333.5779 -293.5857 455115.6760 -30.8733 -27.2551 SMD 1957400 -16.3924 -4.99641 -13.8896 0 0 -106.458 PRESSURE: 1957400 -11831 -76.7473 145.766 -76.7473 -11135.6 17.6748 158.433 24.9014 -12696.8 GPRESSURE: 1957400 789.805 15.8584 70.1964 41.9046 937.234 -129.422 245.148 46.3308 -941.869 PRESSAVG: 1957400 503.832 82.7862 122.969 82.7862 508.786 41.9757 136.278 51.5017 -1059.51 GPRESSAVG: 1957400 507.845 85.449 134.636 86.705 522.986 45.4883 132.788 51.5461 -1063.44 ENERGY: 1957400 6256.0455 12143.8556 5054.8255 255.3528 -113821.9209 1424.5378 1.9629 0.0000 35089.4438 -53595.8970 307.4319 -88685.3408 -53408.8444 306.8408 -11887.7984 261.7233 455288.3999 -15.6305 -10.8705 SMD 1957500 -16.8536 -5.56334 -14.6564 0 -0 159.588 PRESSURE: 1957500 -11977.8 148.419 -45.1655 148.419 -11191.1 -15.2023 -28.292 -6.75009 -13345.1 GPRESSURE: 1957500 286.681 180.655 -77.6351 231.432 751.8 -219.591 57.5872 -102.16 -1405.25 PRESSAVG: 1957500 587.587 65.5107 55.9172 65.5107 482.211 63.2195 71.0234 71.1383 -1033.41 GPRESSAVG: 1957500 585.895 64.1541 53.5309 56.1764 468.125 54.8374 81.2798 65.0613 -1026.09 ENERGY: 1957500 6309.0268 12253.0995 5023.9162 252.7035 -113398.0351 954.0124 2.0306 0.0000 35050.2198 -53553.0264 307.0882 -88603.2462 -53370.7324 308.0506 -12171.3404 -122.2562 456053.7657 12.1308 9.3093 SMD 1957600 -17.7727 -5.75415 -14.526 0 -0 113.957 PRESSURE: 1957600 -11699.7 265.594 71.7064 265.594 -10933.3 306.431 91.2997 311.941 -13332.8 GPRESSURE: 1957600 371.751 175.889 -22.1658 287.72 1161.85 176.037 209.447 337.063 -966.894 PRESSAVG: 1957600 491.742 115.758 27.3774 115.758 698.059 21.8969 43.4093 28.5477 -1150.86 GPRESSAVG: 1957600 482.392 125.07 20.7086 120.515 701.315 35.1287 33.5171 31.5254 -1143.28 ENERGY: 1957600 6267.6147 12213.5466 5086.3755 265.6433 -113829.3433 1340.2492 2.5970 0.0000 35066.1423 -53587.1747 307.2277 -88653.3170 -53404.8584 307.1093 -11988.6053 188.9011 455201.0610 12.9791 13.4749 SMD 1957700 -17.9284 -6.14521 -14.9221 0 -0 251.209 PRESSURE: 1957700 -11561.4 250.652 -186.455 250.652 -11876.1 330.209 -175.457 320.586 -13078.7 GPRESSURE: 1957700 819.028 61.4657 -152.635 103.559 489.222 358.141 -38.0487 352.585 -777.722 PRESSAVG: 1957700 503.176 216.239 21.9923 216.239 519.731 129.616 37.8123 131.471 -1100.67 GPRESSAVG: 1957700 510.536 206.143 18.4045 226.029 521.206 127.357 44.9642 140.241 -1109.7 ENERGY: 1957700 6324.8731 12238.6477 5033.0337 251.7940 -113832.7717 1368.5990 2.8561 0.0000 35087.3137 -53525.6544 307.4132 -88612.9681 -53345.2786 307.9115 -12172.0617 176.8428 455585.8497 -25.9200 -25.9856 SMD 1957800 -17.9627 -5.89182 -14.7038 0 -0 175.016 PRESSURE: 1957800 -11374.3 119.294 140.025 119.294 -11032 401.605 149.148 401.303 -13120.2 GPRESSURE: 1957800 1110.95 112.223 70.2512 -107.274 873.516 389.761 81.3677 368.507 -745.014 PRESSAVG: 1957800 526.521 142.416 -5.92064 142.416 608.27 90.2677 11.0725 83.5614 -1163.61 GPRESSAVG: 1957800 527.566 139.313 5.77509 128.697 599.342 85.1908 6.92197 85.7251 -1170.43 ENERGY: 1957800 6255.8859 12313.0202 5025.4636 233.6641 -113861.1327 1467.0652 2.0067 0.0000 35105.2466 -53458.7804 307.5703 -88564.0270 -53275.5358 307.9802 -11842.1726 413.1491 455260.4502 -9.6047 -14.5085 SMD 1957900 -17.8287 -5.71201 -13.9253 0 0 -95.7652 PRESSURE: 1957900 -12058.1 163.222 161.934 163.222 -11917.7 -431.184 178.864 -411.295 -13497.9 GPRESSURE: 1957900 418.032 112.088 213.418 -1.45066 38.1149 -269.59 236.651 -139.311 -1236.79 PRESSAVG: 1957900 550.618 93.6865 47.5213 93.6865 621.584 37.9219 62.8199 47.5479 -1175.04 GPRESSAVG: 1957900 546.84 86.3976 47.6509 97.0294 618.057 45.4822 48.8535 37.8167 -1166.39 ENERGY: 1957900 6361.3260 12157.4930 5035.9087 260.1522 -113598.0806 1172.8971 2.9897 0.0000 35141.1927 -53466.1210 307.8853 -88607.3138 -53288.1070 307.7681 -12491.2428 -260.2135 455130.0247 -0.9450 -0.4982 SMD 1958000 -17.9552 -5.91381 -14.0735 0 0 -44.652 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1958000 WRITING COORDINATES TO RESTART FILE AT STEP 1958000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1958000 -12192.2 -122.114 98.5675 -122.114 -11562.4 -379.834 113.549 -351.044 -13515.1 GPRESSURE: 1958000 220.572 -76.6969 46.4215 7.51603 445.47 -29.9473 216.508 -14.0693 -1477.46 PRESSAVG: 1958000 607.742 -24.4396 -1.94356 -24.4396 502.153 -32.261 14.6706 -7.32338 -1130.84 GPRESSAVG: 1958000 616.273 -14.883 1.41311 -23.194 507.143 -40.5824 30.3517 -4.66531 -1126.96 TIMING: 1958000 CPU: 16026.4, 0.0230245/step Wall: 16026.4, 0.0230245/step, 33.9036 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1958000 6287.8195 12241.4442 5078.7235 249.4736 -113234.7594 925.0231 3.5553 0.0000 35015.7037 -53433.0165 306.7858 -88448.7201 -53252.8751 308.0905 -12423.2355 -270.4720 455310.4273 -6.9801 -1.1799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1958000 WRITING VELOCITIES TO RESTART FILE AT STEP 1958000 FINISHED WRITING RESTART VELOCITIES SMD 1958100 -18.1688 -6.22558 -14.3107 0 -0 37.426 PRESSURE: 1958100 -11495.9 14.9311 203.131 14.9311 -11211.4 -219.006 231.124 -199.647 -13167.9 GPRESSURE: 1958100 1001.67 -70.2984 315.339 30.0618 876.718 79.8933 133.871 57.1416 -1147.07 PRESSAVG: 1958100 505.8 80.2586 41.4075 80.2586 514.883 -36.2146 61.446 -9.39074 -995.633 GPRESSAVG: 1958100 499.679 65.892 32.5039 76.5115 528.027 -45.9586 59.8296 0.862537 -1001.39 ENERGY: 1958100 6342.2346 12351.2777 5031.8975 252.5653 -113808.9578 1360.5874 2.4922 0.0000 34983.7079 -53484.1951 306.5055 -88467.9030 -53304.8108 307.2560 -11958.4020 243.7710 454345.6511 8.3497 8.7734 SMD 1958200 -17.7435 -6.08575 -14.8528 0 -0 225.39 PRESSURE: 1958200 -12151.9 113.022 -121.303 113.022 -11747 -229.978 -114.293 -214.081 -13607.7 GPRESSURE: 1958200 791.742 59.634 95.9838 64.1723 417.736 -195.342 0.0763398 1.45574 -1107.58 PRESSAVG: 1958200 541.901 3.28979 41.4545 3.28979 491.537 -61.0138 53.491 -42.1708 -972.395 GPRESSAVG: 1958200 541.002 21.1924 42.8396 4.06605 480.802 -56.1248 48.6316 -52.8709 -969.838 ENERGY: 1958200 6351.7536 12196.4409 4960.9506 262.5752 -113493.6130 1082.6363 1.5911 0.0000 35236.4894 -53401.1758 308.7202 -88637.6653 -53218.0715 308.1534 -12502.2001 33.9667 454276.5794 20.3475 17.3222 SMD 1958300 -17.2301 -5.75371 -14.8023 0 -0 207.509 PRESSURE: 1958300 -11980.5 12.5818 16.1929 12.5818 -11734.7 -532.376 31.3399 -527.33 -13343 GPRESSURE: 1958300 311.653 -122.814 243.677 -20.9257 447.541 13.8962 292.612 -247.467 -1320.28 PRESSAVG: 1958300 656.921 -5.76057 35.1992 -5.76057 530.668 -149.716 45.5123 -138.074 -1068.18 GPRESSAVG: 1958300 657.131 -3.0752 32.657 -5.2456 527.467 -147.64 44.1661 -131.073 -1070.9 ENERGY: 1958300 6308.7365 12359.5359 4985.9352 256.9795 -113342.7410 1010.0469 1.9980 0.0000 35079.6450 -53339.8639 307.3460 -88419.5089 -53156.3805 307.7951 -12352.7500 -187.0296 455205.1403 39.8047 37.9002 SMD 1958400 -16.8508 -5.60788 -14.6596 0 -0 157.594 PRESSURE: 1958400 -11552.4 -435.929 -51.1011 -435.929 -11566.9 -41.7632 -36.3869 -25.2161 -12841.9 GPRESSURE: 1958400 735.127 -440.978 -7.42336 -398.706 604.156 -142.165 -54.2618 15.1142 -674.867 PRESSAVG: 1958400 519.026 -49.8907 97.309 -49.8907 635.877 -78.7215 111.866 -67.316 -1099.13 GPRESSAVG: 1958400 517.265 -61.3047 102.098 -41.2379 633.107 -79.9084 112.209 -70.3964 -1099.52 ENERGY: 1958400 6264.7787 12382.3737 5079.3487 251.5386 -113739.7970 1409.3448 1.9886 0.0000 34978.0689 -53372.3551 306.4561 -88350.4240 -53184.8667 307.7304 -11987.0676 221.4719 455474.3052 18.5893 16.9508 SMD 1958500 -16.8001 -5.07253 -14.1064 0 0 -34.9604 PRESSURE: 1958500 -11824 -188.287 241.791 -188.287 -11455.4 -85.1486 258.936 -70.2202 -13082.2 GPRESSURE: 1958500 572.603 -100.892 175.353 -214.401 772.98 -93.7492 111.513 -9.74081 -880.69 PRESSAVG: 1958500 434.031 7.21668 123.787 7.21668 667.049 -10.9323 138.984 2.99887 -1127.29 GPRESSAVG: 1958500 437.844 26.0321 122.009 -1.88456 667.29 -9.70466 137.077 9.59894 -1129.33 ENERGY: 1958500 6371.5930 12286.1087 5015.0135 254.3073 -113443.0534 1258.2865 2.1263 0.0000 34853.1525 -53402.4655 305.3616 -88255.6180 -53221.1181 307.0698 -12120.5099 154.9644 455143.2905 -8.7378 -8.0653 SMD 1958600 -16.68 -4.7852 -14.2078 0 0 -0.072937 PRESSURE: 1958600 -11169.8 130.427 129.516 130.427 -11038.9 268.515 150.626 284.591 -13187.2 GPRESSURE: 1958600 754.564 152.541 368.558 66.0682 967.913 256.934 164.118 165.917 -1259.45 PRESSAVG: 1958600 490.102 111.748 159.672 111.748 767.226 35.0392 176.406 49.1243 -1221.82 GPRESSAVG: 1958600 486.777 94.3597 162.127 112.458 775.771 38.4956 178.987 35.3721 -1218.91 ENERGY: 1958600 6368.5773 12181.6438 5019.7140 253.7740 -113434.2100 1263.4718 2.8655 0.0000 35000.7441 -53343.4196 306.6548 -88344.1637 -53165.2357 307.1250 -11798.6175 154.3435 455545.9052 11.8359 14.5460 SMD 1958700 -16.2943 -4.94496 -14.4702 0 -0 90.7536 PRESSURE: 1958700 -11704.1 -133.601 238.445 -133.601 -11456.4 -170.834 258.473 -152.101 -13495.4 GPRESSURE: 1958700 268.041 -26.3635 295.035 -67.4348 510.183 -232.091 256.42 -6.30389 -1696.33 PRESSAVG: 1958700 515.923 26.5149 94.8772 26.5149 686.846 -53.4945 115.583 -39.6929 -1165.49 GPRESSAVG: 1958700 521.575 25.4714 93.1316 28.678 686.627 -56.7533 116.883 -26.2682 -1163.58 ENERGY: 1958700 6324.6987 12271.0993 4964.1006 270.9114 -113294.1222 1074.1704 3.0480 0.0000 35085.5359 -53300.5578 307.3976 -88386.0937 -53113.3853 307.4925 -12218.6053 -306.0340 455234.6816 12.4280 14.8728 SMD 1958800 -16.5249 -4.51756 -14.8409 0 -0 219.189 PRESSURE: 1958800 -11803.4 153.131 -41.3246 153.131 -11241.5 -356.591 -27.2555 -338.796 -12669.3 GPRESSURE: 1958800 658.906 -5.90883 -81.5905 120.214 977.206 -360.88 -59.9904 -104.802 -580.056 PRESSAVG: 1958800 483.639 4.7734 171.554 4.7734 707.067 1.77848 188.406 17.3057 -1114.62 GPRESSAVG: 1958800 482.879 4.01189 170.019 -0.976371 707.052 11.7802 182.821 13.4187 -1108.52 ENERGY: 1958800 6273.6975 12164.3445 5008.3737 215.3414 -113647.6270 1429.1010 2.6806 0.0000 35256.7439 -53297.3444 308.8977 -88554.0883 -53117.7376 307.5512 -11904.7410 352.0187 454453.5976 25.3613 27.1371 SMD 1958900 -16.7109 -3.67873 -14.5732 0 -0 125.816 PRESSURE: 1958900 -12423.2 250.109 79.6367 250.109 -11572.6 -248.86 92.8664 -237.811 -13405.7 GPRESSURE: 1958900 153.468 166.156 196.312 192.12 474.7 -137.682 252.398 5.98623 -1403.28 PRESSAVG: 1958900 515.958 -72.1 74.0395 -72.1 750.753 9.8992 88.3279 25.2272 -1188.67 GPRESSAVG: 1958900 513.797 -68.5204 68.6267 -63.3813 751.329 4.88354 94.7961 21.8176 -1192.66 ENERGY: 1958900 6330.6729 12107.3506 5036.9847 241.7441 -113470.9700 1242.4094 1.8732 0.0000 35086.3565 -53423.5787 307.4048 -88509.9352 -53238.8747 308.6117 -12467.1432 -258.3698 454292.1426 26.0141 24.1551 SMD 1959000 -16.8369 -3.69012 -14.4893 0 -0 96.3395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1959000 -11549.8 290.043 296.018 290.043 -11271.1 75.2328 329.259 79.0043 -13864.3 GPRESSURE: 1959000 771.229 76.4354 54.2025 233.651 775.203 58.9481 138.787 157.748 -1703.4 PRESSAVG: 1959000 651.8 -26.9994 170.512 -26.9994 558.863 5.37235 192.902 10.2097 -1221.78 GPRESSAVG: 1959000 646.156 -19.5623 175.743 -22.2665 556.356 5.60961 187.234 7.39608 -1224.14 TIMING: 1959000 CPU: 16049.2, 0.0228489/step Wall: 16049.2, 0.0228489/step, 33.6387 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1959000 6273.6648 12273.7802 5019.6668 232.1879 -113557.8557 1349.2894 3.8569 0.0000 35076.1101 -53329.2995 307.3151 -88405.4097 -53142.7629 308.3517 -12228.4293 -52.3222 455056.6192 -3.7063 -7.2103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1959000 WRITING COORDINATES TO DCD FILE AT STEP 1959000 WRITING COORDINATES TO RESTART FILE AT STEP 1959000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1959000 FINISHED WRITING RESTART VELOCITIES SMD 1959100 -16.2613 -4.23212 -14.2544 0 -0 14.3693 PRESSURE: 1959100 -11793.3 186.319 318.163 186.319 -12049.1 -86.6552 348.079 -71.2114 -14028.2 GPRESSURE: 1959100 345.456 20.0887 204.3 44.3124 310.936 -39.0807 216.914 133.43 -1815.94 PRESSAVG: 1959100 633.384 22.7169 167.485 22.7169 592.76 -3.29263 195.241 6.25043 -1296.25 GPRESSAVG: 1959100 638.485 21.722 165.529 9.10481 596.878 -1.80638 198.511 8.90192 -1302.32 ENERGY: 1959100 6318.8048 12332.0494 5073.1183 239.1834 -113265.0538 957.4258 5.0228 0.0000 34890.3574 -53449.0919 305.6876 -88339.4493 -53264.6992 307.4612 -12623.5494 -386.5164 455795.5635 -23.3703 -22.3205 SMD 1959200 -15.6076 -4.59703 -14.4052 0 -0 66.4125 PRESSURE: 1959200 -11421.8 -428.319 301.091 -428.319 -11696.1 60.7167 315.631 73.6136 -13291.6 GPRESSURE: 1959200 839.311 -97.1227 197.939 -37.5277 527.467 -5.24942 188.375 30.0096 -1208.21 PRESSAVG: 1959200 699.629 -0.455232 210.277 -0.455232 620.351 25.3841 234.28 40.5566 -1270.11 GPRESSAVG: 1959200 695.819 -9.02732 209.16 2.96971 625.52 26.8015 230.121 39.2622 -1266.27 ENERGY: 1959200 6255.1635 12335.9246 5030.4103 263.4140 -113501.3852 1268.4456 1.3082 0.0000 34837.6523 -53509.0668 305.2258 -88346.7190 -53328.4712 307.0738 -12136.5046 52.8557 455437.5328 16.6227 18.3554 LDB: ============= START OF LOAD BALANCING ============== 16061.4 LDB: ============== END OF LOAD BALANCING =============== 16061.4 SMD 1959300 -15.8434 -4.40688 -14.5173 0 -0 105.014 PRESSURE: 1959300 -11551.4 -107.618 525.756 -107.618 -11664 -161.25 543.954 -140.153 -13241 GPRESSURE: 1959300 889.04 190.119 406.144 118.143 771.317 -149.377 161.257 -148.933 -1127.4 PRESSAVG: 1959300 643.252 -22.3519 74.8733 -22.3519 525.097 -51.2727 89.8584 -32.3996 -1155.77 GPRESSAVG: 1959300 648.112 -22.8795 69.704 -10.9228 520.574 -57.1513 105.314 -25.3866 -1144.18 ENERGY: 1959300 6310.3163 12058.1206 5002.9277 267.1276 -113431.8652 1271.0320 2.8633 0.0000 35029.5854 -53489.8924 306.9074 -88519.4778 -53311.3463 306.7756 -12152.1428 177.6517 455652.3078 4.1943 8.1671 LDB: ============= START OF LOAD BALANCING ============== 16063.7 LDB: TIME 16063.7 LOAD: AVG 1.50412 MAX 1.55266 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22135 LDB: TIME 16063.7 LOAD: AVG 1.50412 MAX 1.55266 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22135 LDB: ============== END OF LOAD BALANCING =============== 16063.7 SMD 1959400 -15.8621 -4.12981 -14.1592 0 0 -19.7341 PRESSURE: 1959400 -11608.6 -277.702 136.088 -277.702 -11511.5 -404.159 152.362 -401.784 -13031.3 GPRESSURE: 1959400 943.068 1.30525 95.8452 114.318 766.54 -251.699 -58.2561 -64.049 -995.4 PRESSAVG: 1959400 643.394 45.5689 114.291 45.5689 515.693 -124.495 132.908 -111.547 -1099.69 GPRESSAVG: 1959400 650.809 47.8107 119.011 38.756 509.57 -122.429 127.95 -119.876 -1107.57 ENERGY: 1959400 6259.9896 12213.3578 5061.2743 246.0355 -113644.9350 1380.0009 1.4899 0.0000 35121.1568 -53361.6302 307.7097 -88482.7871 -53177.8297 307.1235 -12050.4559 238.0693 455251.9896 19.7990 17.6044 SMD 1959500 -16.1178 -4.19783 -14.165 0 0 -18.0673 PRESSURE: 1959500 -12543.7 306.864 -244.773 306.864 -11749.1 -258.166 -225.631 -259.25 -13465.6 GPRESSURE: 1959500 -7.69706 318.177 22.2098 125.985 545.423 -249.668 97.6089 -96.602 -1263.61 PRESSAVG: 1959500 565.227 -14.5359 42.6864 -14.5359 539.822 -36.8931 61.7687 -38.7084 -1139.46 GPRESSAVG: 1959500 559.135 -15.9483 44.1499 -23.8369 537.203 -35.6615 65.3164 -26.0415 -1136.87 ENERGY: 1959500 6333.7885 12307.7168 4991.8515 241.6837 -113709.9987 1367.1237 1.8065 0.0000 35147.3894 -53318.6387 307.9396 -88466.0281 -53130.6708 308.5214 -12586.1418 -241.9618 455138.6779 -11.4708 -13.5090 SMD 1959600 -15.3911 -4.43698 -14.5633 0 -0 119.971 PRESSURE: 1959600 -12312.3 -133.67 -30.4629 -133.67 -12015.8 -404.959 -17.5119 -395.961 -13645.3 GPRESSURE: 1959600 44.911 9.57802 -79.5864 -19.0635 201.951 -104.564 -37.1456 -9.74386 -1774.42 PRESSAVG: 1959600 592.684 92.6907 89.7044 92.6907 650.359 -40.6821 105.395 -38.7562 -1164.76 GPRESSAVG: 1959600 591.864 97.2916 90.251 96.2746 652.75 -45.2994 110.605 -45.0469 -1177.23 ENERGY: 1959600 6309.4531 12328.8222 5011.2499 253.0216 -113390.0193 1069.5160 2.1400 0.0000 35047.9350 -53367.8815 307.0682 -88415.8165 -53181.1039 308.6344 -12657.7785 -509.1864 455616.8185 26.0957 22.4615 SMD 1959700 -16.1324 -4.67659 -14.5216 0 -0 105.116 PRESSURE: 1959700 -11337.4 161.127 262.54 161.127 -11831.9 -178.909 272.369 -162.495 -13348.6 GPRESSURE: 1959700 650.231 127.356 280.926 162.812 302.585 -343.862 144.379 70.2746 -1210.55 PRESSAVG: 1959700 587.869 137.665 115.924 137.665 653.915 -129.645 125.627 -114.523 -1208.39 GPRESSAVG: 1959700 585.065 129.572 118.464 142.539 649.82 -128.692 118.817 -124.999 -1199.43 ENERGY: 1959700 6356.6894 12235.6207 5038.5737 225.5757 -113298.9901 1050.7438 1.2749 0.0000 35039.6532 -53350.8588 306.9956 -88390.5119 -53165.6890 307.5952 -12172.6345 -85.9097 455167.2870 11.1316 11.8178 SMD 1959800 -15.914 -5.31845 -14.3134 0 -0 32.4332 PRESSURE: 1959800 -11425.2 -13.2814 171.112 -13.2814 -11408.4 -218.865 182.992 -211.108 -13771.4 GPRESSURE: 1959800 906.978 -167.286 -94.0881 22.7723 699.912 -224.11 179.999 -35.5798 -1456.4 PRESSAVG: 1959800 708.986 141.931 168.76 141.931 565.695 -17.9715 180.714 -8.42914 -1308.78 GPRESSAVG: 1959800 708.011 146.322 166.246 129.208 569.676 -22.338 182.78 8.23873 -1304.73 ENERGY: 1959800 6306.5199 12360.0995 5023.9047 244.3040 -113449.5370 1185.7563 1.0021 0.0000 35002.7626 -53325.1878 306.6724 -88327.9504 -53137.7581 307.2949 -12201.6809 50.1622 454601.0326 -11.3664 -9.0150 SMD 1959900 -16.5932 -4.99181 -14.3821 0 -0 55.9762 PRESSURE: 1959900 -11382.6 184.32 304.341 184.32 -11530 165.285 313.512 175.934 -13172.1 GPRESSURE: 1959900 977.434 120.427 201.38 59.9648 542.421 164.981 110.697 216.778 -1240.36 PRESSAVG: 1959900 661.576 89.9795 122.691 89.9795 555.71 58.384 134.222 68.8433 -1180.37 GPRESSAVG: 1959900 667.379 87.7114 131.293 86.8901 560.28 61.0684 134.983 58.1376 -1184.18 ENERGY: 1959900 6278.4699 12213.1757 5040.1330 254.6930 -113818.9136 1389.4434 0.9179 0.0000 35265.3097 -53376.7710 308.9727 -88642.0807 -53188.8278 308.7625 -12028.2484 93.1657 454675.6202 12.3040 14.4923 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1960000 -16.2604 -5.20511 -14.1523 0 0 -24.2221 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1960000 -11948.1 138.009 232.92 138.009 -12200.8 -126.094 244.174 -112.933 -13701.2 GPRESSURE: 1960000 97.1832 45.6959 329.533 99.4477 60.6434 -142.504 125.789 -117.809 -1767.88 PRESSAVG: 1960000 603.772 141.742 160.796 141.742 637.606 -100.333 170.035 -89.3168 -1289.5 GPRESSAVG: 1960000 607.895 144.102 155.556 150.851 636.257 -100.012 162.41 -83.5861 -1295.18 TIMING: 1960000 CPU: 16072.1, 0.0229313/step Wall: 16072.1, 0.0229313/step, 33.7535 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960000 6293.6422 12313.3312 5027.7196 288.2436 -113329.1925 962.4398 0.9802 0.0000 35166.4842 -53276.3518 308.1069 -88442.8360 -53093.8172 308.6255 -12616.7065 -536.6834 455840.0094 -16.0413 -17.0107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1960000 WRITING COORDINATES TO DCD FILE AT STEP 1960000 WRITING COORDINATES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART VELOCITIES SMD 1960100 -16.6246 -5.20973 -14.0824 0 0 -48.8526 PRESSURE: 1960100 -11492.4 278.981 81.4943 278.981 -10698.8 97.837 100.882 106.296 -12854 GPRESSURE: 1960100 703.072 -15.1177 168.942 67.9081 1408.28 148.648 172.319 37.8077 -505.439 PRESSAVG: 1960100 543.193 99.3309 97.0044 99.3309 634.706 -114.202 111.591 -103.379 -1256.74 GPRESSAVG: 1960100 534.933 89.0245 91.1946 104.586 635.979 -110.905 109.861 -100.18 -1248.41 ENERGY: 1960100 6273.2497 12386.3602 5018.2703 260.1660 -113699.1253 1419.2541 2.0944 0.0000 34988.4104 -53351.3204 306.5467 -88339.7307 -53177.8384 308.1992 -11681.7468 535.3039 454732.1603 -26.2810 -25.8313 SMD 1960200 -16.5364 -5.36827 -13.9515 0 0 -94.6492 PRESSURE: 1960200 -11728.5 157.585 -45.9635 157.585 -11392.5 -45.1811 -30.3046 -45.4399 -13334.2 GPRESSURE: 1960200 668.739 259.328 44.6741 18.1093 670.611 17.7326 -72.0239 -66.5525 -1132.05 PRESSAVG: 1960200 440.634 14.831 42.5006 14.831 624.851 1.75824 58.4168 8.61746 -1117.66 GPRESSAVG: 1960200 437.138 24.2409 45.1438 11.0736 621.375 -5.59861 54.4415 -2.01006 -1116.14 ENERGY: 1960200 6325.4738 12232.9781 5013.8312 246.2863 -113596.9099 1174.3369 2.2683 0.0000 35282.7521 -53318.9832 309.1255 -88601.7353 -53135.7601 308.7864 -12151.7205 69.0997 455226.9630 -17.3922 -19.2103 SMD 1960300 -16.7784 -5.17289 -14.516 0 -0 101.082 PRESSURE: 1960300 -11547.8 -208.877 -11.9539 -208.877 -11049.6 181.245 -0.937907 190.968 -13265.1 GPRESSURE: 1960300 712.333 -129.842 -89.5892 -109.835 869.533 152.935 -61.1275 83.8655 -1164.36 PRESSAVG: 1960300 607.808 -23.3063 70.4804 -23.3063 616.966 -46.798 85.9427 -41.3653 -1204.71 GPRESSAVG: 1960300 611.261 -24.9221 69.59 -16.7168 614.425 -47.3426 94.7779 -40.6059 -1206.27 ENERGY: 1960300 6415.5156 12223.3213 5031.8198 238.3435 -113590.1234 1255.8046 1.8925 0.0000 35161.7222 -53261.7038 308.0651 -88423.4260 -53081.1346 308.6040 -11954.1606 139.1676 455335.8756 6.6873 6.4738 SMD 1960400 -16.8206 -5.12735 -14.8534 0 -0 217.955 PRESSURE: 1960400 -11672.9 -82.0321 138.54 -82.0321 -10556.5 -140.23 140.882 -125.125 -12891.5 GPRESSURE: 1960400 1016.57 -37.9865 0.244678 225.672 1322.6 -71.3438 -57.7386 57.62 -691.962 PRESSAVG: 1960400 512.757 -117.13 50.5734 -117.13 696.525 -44.3419 52.3791 -32.1144 -1131.46 GPRESSAVG: 1960400 512.631 -118.067 48.0526 -115.828 706.611 -48.137 41.3174 -21.6665 -1132.8 ENERGY: 1960400 6292.6724 12210.9970 5084.3334 243.9860 -113843.1746 1554.4018 2.0411 0.0000 35202.3384 -53252.4045 308.4210 -88454.7429 -53070.5024 308.5795 -11706.9878 549.0698 454570.5397 25.9413 28.8132 SMD 1960500 -16.6117 -5.05074 -14.8437 0 -0 214.249 PRESSURE: 1960500 -11539.7 -319.447 -111.479 -319.447 -11664.2 24.2722 -111.474 39.4756 -13319.5 GPRESSURE: 1960500 804.391 -85.8474 -22.1594 -45.0521 509.751 -9.6035 -17.2991 88.851 -1145.43 PRESSAVG: 1960500 627.252 -35.6381 74.605 -35.6381 565.356 64.8793 74.3286 77.4514 -1201.42 GPRESSAVG: 1960500 626.619 -30.806 77.9126 -34.3794 563.46 78.2776 84.5461 69.2879 -1200.02 ENERGY: 1960500 6356.7477 12201.5538 5029.3107 230.5153 -113728.0986 1354.7580 1.5352 0.0000 35306.5443 -53247.1337 309.3340 -88553.6779 -53060.6117 308.8388 -12174.4399 56.2387 455081.5384 -2.9361 -3.3127 SMD 1960600 -16.3777 -5.07506 -14.4171 0 -0 65.6782 PRESSURE: 1960600 -11939.2 -333.634 -351.852 -333.634 -11993.7 151.787 -347.816 158.958 -13675.1 GPRESSURE: 1960600 435.157 -206.188 -228.057 0.686218 195.641 -35.3811 -330.019 219.848 -1460.63 PRESSAVG: 1960600 660.97 -44.5199 55.9828 -44.5199 559.753 21.3361 58.9316 32.5103 -1228.08 GPRESSAVG: 1960600 666.968 -40.5606 64.5882 -43.0932 562.171 19.9402 49.5539 31.0257 -1230.69 ENERGY: 1960600 6323.1005 12167.8698 5054.9996 244.5501 -113530.7086 1193.4968 1.1464 0.0000 35254.9649 -53290.5806 308.8821 -88545.5455 -53105.8141 308.8390 -12536.0021 -276.6114 455607.0704 -2.4532 -0.5174 SMD 1960700 -16.2403 -4.87491 -14.5098 0 -0 97.5539 PRESSURE: 1960700 -10933.6 12.4433 -378.354 12.4433 -12286.2 62.8579 -374.953 67.6941 -13718 GPRESSURE: 1960700 1001.18 180.996 -228.49 106.705 324.15 127.299 -163.631 126.344 -1115.37 PRESSAVG: 1960700 643.631 -84.3773 -33.1206 -84.3773 531.677 78.1251 -29.2163 80.8458 -1114.58 GPRESSAVG: 1960700 633.401 -82.021 -45.482 -90.3797 527.541 69.7817 -14.7899 81.0457 -1108.84 ENERGY: 1960700 6315.4368 12287.4150 5016.2383 266.8245 -113561.4682 1299.9006 0.5705 0.0000 35146.1357 -53228.9468 307.9286 -88375.0825 -53040.9244 308.1397 -12312.5891 69.9840 456691.4101 20.2437 17.3672 SMD 1960800 -16.3433 -4.5703 -14.6017 0 -0 129.139 PRESSURE: 1960800 -11884.7 -133.912 103.567 -133.912 -12042.3 -313.273 114.358 -320.225 -13088.8 GPRESSURE: 1960800 564.407 45.2666 215.036 1.12335 475.843 -234.338 226.949 -227.13 -872.671 PRESSAVG: 1960800 700.518 -68.2743 145.763 -68.2743 444.959 50.244 150.901 52.5949 -1134.1 GPRESSAVG: 1960800 702.764 -73.4724 151.531 -69.6575 443.728 53.604 146.05 49.9355 -1138.24 ENERGY: 1960800 6375.8388 12144.1158 4972.4840 245.7319 -113475.4413 1321.0180 2.1823 0.0000 35159.7589 -53254.3116 308.0479 -88414.0705 -53068.2337 308.0086 -12338.5990 55.8598 456691.4187 3.7930 2.7506 SMD 1960900 -16.5151 -4.5887 -14.6565 0 -0 147.804 PRESSURE: 1960900 -11498.1 -459.902 -51.0321 -459.902 -11834.9 193.803 -42.519 182.816 -13446 GPRESSURE: 1960900 581.651 -63.1127 61.6681 -142.297 471.83 14.3615 198.238 124.546 -1374.1 PRESSAVG: 1960900 672.638 -84.1357 44.9884 -84.1357 498.005 -70.0344 54.4085 -77.6221 -1112.13 GPRESSAVG: 1960900 677.905 -81.3591 40.5688 -76.9375 497.547 -60.3032 52.9689 -75.8463 -1112.89 ENERGY: 1960900 6311.2735 12253.7580 5003.5879 228.5352 -113441.2303 1180.5261 1.4961 0.0000 35142.8432 -53319.2103 307.8997 -88462.0535 -53128.0677 307.7243 -12259.6744 -106.8733 456357.5987 19.5049 20.8533 SMD 1961000 -16.1854 -4.4519 -14.5678 0 -0 116.65 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1961000 -11161.2 -87.1527 -97.1672 -87.1527 -11793.4 -48.9558 -89.3216 -48.442 -13063.7 GPRESSURE: 1961000 963.884 150.564 81.8402 -67.7084 582.347 90.3555 36.8594 55.7164 -856.845 PRESSAVG: 1961000 685.173 -60.9201 64.707 -60.9201 489.686 -11.8469 71.3698 -19.4078 -1170.18 GPRESSAVG: 1961000 681.878 -58.4524 59.9971 -72.2772 482.471 -21.704 71.4623 -17.0019 -1180.61 TIMING: 1961000 CPU: 16095, 0.0228855/step Wall: 16095, 0.0228855/step, 33.6798 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1961000 6284.9331 12148.9328 4995.5591 254.4867 -113555.7044 1333.4860 0.6685 0.0000 35065.4669 -53472.1715 307.2218 -88537.6384 -53286.4004 308.0026 -12006.0920 229.7953 455650.9862 1.5592 -5.4188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1961000 WRITING COORDINATES TO DCD FILE AT STEP 1961000 WRITING COORDINATES TO RESTART FILE AT STEP 1961000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1961000 FINISHED WRITING RESTART VELOCITIES SMD 1961100 -16.5181 -4.62769 -14.5531 0 -0 111.209 PRESSURE: 1961100 -11892.9 124.902 306.31 124.902 -11394.4 258.951 311.229 271.628 -12777.8 GPRESSURE: 1961100 362.884 -49.1401 505.987 76.981 707.049 209.75 399.736 119.052 -695.896 PRESSAVG: 1961100 648.409 -107.867 29.0486 -107.867 486.188 -68.4835 36.3217 -64.1947 -1217.24 GPRESSAVG: 1961100 648.23 -117.449 47.8108 -111.557 483.754 -62.3947 33.3685 -70.0387 -1205.83 ENERGY: 1961100 6435.1816 12245.3339 4992.5946 246.8045 -113810.2958 1453.6496 0.9474 0.0000 34899.8278 -53535.9564 305.7706 -88435.7842 -53359.3996 307.9091 -12021.7046 124.6788 455177.1807 -27.5470 -24.6140 SMD 1961200 -16.6447 -4.85882 -14.3036 0 -0 24.1802 PRESSURE: 1961200 -11353.6 -212.434 239.853 -212.434 -11373.1 264.13 242.092 273.466 -13290.2 GPRESSURE: 1961200 680.126 -212.737 206.757 -278.654 577.896 92.9104 213.343 190.491 -1380.7 PRESSAVG: 1961200 638.579 -104.15 173.806 -104.15 572.553 44.7344 175.529 58.6552 -1154.09 GPRESSAVG: 1961200 634.563 -107.81 161.084 -90.1443 585.39 37.4788 174.96 59.5558 -1158.81 ENERGY: 1961200 6371.8663 12129.3710 5005.8532 263.3018 -113493.2783 1081.8689 2.3962 0.0000 35054.0855 -53584.5354 307.1221 -88638.6209 -53405.7578 307.6552 -12005.6204 -40.8930 455274.5077 19.0155 20.3811 SMD 1961300 -16.9675 -4.92198 -13.9642 0 0 -94.0678 PRESSURE: 1961300 -11705.3 187.84 -39.2708 187.84 -11275.9 40.1296 -36.903 46.323 -13382.1 GPRESSURE: 1961300 555.649 199.005 -61.3478 219.937 510.364 50.0686 -30.551 -28.7025 -1312.1 PRESSAVG: 1961300 645.273 57.6331 141.972 57.6331 594.277 8.61446 148.116 17.8495 -1236.07 GPRESSAVG: 1961300 654.873 63.7916 134.991 48.8516 587.437 9.95746 146.348 18.1356 -1227.97 ENERGY: 1961300 6270.2330 12183.0613 4965.2979 263.9899 -113719.2266 1386.4643 1.6544 0.0000 35086.1354 -53562.3903 307.4029 -88648.5257 -53370.8110 306.9141 -12121.0911 -82.0300 456738.1444 1.1599 4.7816 SMD 1961400 -16.6263 -5.13087 -13.9237 0 0 -108.481 PRESSURE: 1961400 -11353.5 37.5191 92.3573 37.5191 -11428 146.5 101.58 155.47 -13076 GPRESSURE: 1961400 799.773 146.408 8.11102 191.276 543.109 98.0139 28.6899 101.517 -1029.66 PRESSAVG: 1961400 672.727 -79.6944 65.0876 -79.6944 511.561 -39.1418 69.8096 -32.7305 -1141.8 GPRESSAVG: 1961400 671.172 -71.9599 67.9109 -76.9325 518.367 -29.8851 82.462 -35.8606 -1143.52 ENERGY: 1961400 6334.4834 12171.4987 4949.5174 252.6090 -113519.5294 1229.3760 2.6792 0.0000 35082.8798 -53496.4860 307.3744 -88579.3658 -53310.3288 306.5975 -11952.5258 104.4058 457083.7463 14.1632 15.3380 SMD 1961500 -16.6374 -5.18265 -14.49 0 -0 87.9043 PRESSURE: 1961500 -11123.1 21.0916 69.6763 21.0916 -11045.6 -79.1903 79.8415 -65.471 -13017.5 GPRESSURE: 1961500 1052.22 -82.9126 -40.0251 119.706 1027.34 -288.817 -64.9083 -138.713 -904.322 PRESSAVG: 1961500 642.842 -13.1168 129.169 -13.1168 501.128 -48.3091 137.072 -39.3292 -1170.74 GPRESSAVG: 1961500 641.798 -17.7216 129.861 0.786284 508.164 -46.4077 137.072 -33.3215 -1168.27 ENERGY: 1961500 6290.4944 12169.9144 5000.1924 250.4500 -113635.3033 1333.9626 3.3417 0.0000 35149.0938 -53437.8540 307.9545 -88586.9478 -53250.0582 307.7838 -11728.7277 391.7447 456311.1943 -8.9218 -6.1039 SMD 1961600 -16.6939 -5.31452 -13.8567 0 0 -132.45 PRESSURE: 1961600 -11623.3 -94.8562 521.708 -94.8562 -11987.5 241.577 532.364 243.185 -13875.6 GPRESSURE: 1961600 782.142 -5.26098 249.694 -8.33026 425.592 51.9932 429.899 199.519 -1415.46 PRESSAVG: 1961600 678.919 41.782 50.7453 41.782 605.316 72.2963 61.4409 80.1348 -1205.05 GPRESSAVG: 1961600 679.745 46.9563 52.9289 34.8502 604.832 64.8169 51.9623 80.274 -1209.19 ENERGY: 1961600 6351.2146 12190.5128 4969.1714 261.2505 -113524.8663 1192.0268 1.3610 0.0000 35092.4637 -53466.8654 307.4583 -88559.3291 -53272.5577 307.8430 -12495.4798 -69.2433 456137.2706 26.3951 25.1301 SMD 1961700 -16.8761 -5.12382 -14.2201 0 0 -6.58186 PRESSURE: 1961700 -11920.6 -414.386 147.893 -414.386 -11831.9 -269.621 153.296 -271.579 -13557.8 GPRESSURE: 1961700 548.015 -33.6635 48.7003 -124.576 492.473 -202.152 158.45 -132.294 -1242.73 PRESSAVG: 1961700 721.305 -25.8959 137.946 -25.8959 510.732 19.1499 148.634 17.1725 -1235.46 GPRESSAVG: 1961700 719.508 -32.8948 135.683 -32.3936 501.275 24.7908 158.82 15.9975 -1233.86 ENERGY: 1961700 6337.4109 12134.1697 4995.1455 251.3513 -113322.0822 1175.4182 1.1495 0.0000 35039.3718 -53388.0653 306.9932 -88427.4371 -53196.6830 307.6173 -12436.7986 -67.4144 456194.6416 -1.1397 -4.3591 SMD 1961800 -16.3609 -5.35028 -14.3117 0 -0 24.9063 PRESSURE: 1961800 -11086.5 -270.602 433.172 -270.602 -11622.7 20.7047 438.355 17.1028 -12761.4 GPRESSURE: 1961800 1112.35 216.767 233.186 -119.153 554.055 -7.80838 -11.2994 1.17356 -673.569 PRESSAVG: 1961800 788.954 -60.6934 54.9464 -60.6934 535.141 -27.1852 60.2656 -27.0678 -1286.15 GPRESSAVG: 1961800 779.821 -63.798 54.6388 -61.3022 535.946 -25.9068 60.4224 -29.1831 -1290.65 ENERGY: 1961800 6362.9085 12208.3997 4976.0827 255.7172 -113512.0706 1289.6311 0.9733 0.0000 35047.4647 -53370.8934 307.0641 -88418.3581 -53185.0118 307.1906 -11823.5518 330.9459 455656.3630 12.6468 8.3738 SMD 1961900 -16.6505 -5.0973 -14.0627 0 0 -61.9548 PRESSURE: 1961900 -11716.3 -127.312 370.654 -127.312 -12018.9 -111.297 383.1 -112.99 -13181.3 GPRESSURE: 1961900 486.513 26.2865 152.774 10.4535 73.4388 -386.576 164.763 -188.028 -1226.38 PRESSAVG: 1961900 646.453 -22.433 168.69 -22.433 542.773 35.0732 173.532 31.5715 -1127.96 GPRESSAVG: 1961900 650.141 -16.7556 161.432 -22.1779 538.237 28.5987 169.198 30.9933 -1122.82 ENERGY: 1961900 6303.7105 12076.6461 5041.2553 246.3481 -112974.7343 884.7860 1.3701 0.0000 35089.3215 -53331.2967 307.4308 -88420.6183 -53143.0829 307.7085 -12305.4974 -222.1431 456659.6466 20.4219 21.8522 SMD 1962000 -16.5012 -4.76388 -14.3395 0 -0 33.8548 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1962000 -10803.7 -329.169 212.676 -329.169 -11792.4 353.306 221.389 348.075 -13072.6 GPRESSURE: 1962000 1053.32 -145.703 247.614 -139.783 673.143 67.5303 165.115 129.214 -967.657 PRESSAVG: 1962000 609.268 -34.5426 75.5169 -34.5426 494.952 17.5566 89.4947 10.6484 -1202.4 GPRESSAVG: 1962000 611.973 -33.8369 94.7996 -40.1579 502.787 11.2414 83.1569 17.5536 -1209.13 TIMING: 1962000 CPU: 16117.9, 0.0228638/step Wall: 16117.9, 0.0228638/step, 33.6416 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1962000 6319.4375 12210.3811 4972.8504 271.2677 -113664.6924 1338.5828 1.3950 0.0000 35196.7772 -53354.0007 308.3723 -88550.7778 -53171.1314 307.3806 -11889.5895 252.9355 454498.9485 -32.7271 -31.4569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1962000 WRITING COORDINATES TO DCD FILE AT STEP 1962000 WRITING COORDINATES TO RESTART FILE AT STEP 1962000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1962000 FINISHED WRITING RESTART VELOCITIES SMD 1962100 -16.3436 -4.48248 -14.6959 0 -0 157.326 PRESSURE: 1962100 -11499.6 -26.6844 351.504 -26.6844 -11308.2 263.519 357.178 259.346 -13766.5 GPRESSURE: 1962100 380.11 37.3196 335.447 66.0548 567.485 181.947 259.058 120.722 -1528.35 PRESSAVG: 1962100 766.674 -14.5806 129.98 -14.5806 501.416 88.2796 138.245 81.7044 -1233.73 GPRESSAVG: 1962100 768.432 -13.894 129.238 -11.4685 495.22 94.7162 133.487 77.1828 -1223.73 ENERGY: 1962100 6324.5259 12247.0738 4981.0777 261.9794 -113360.0798 969.8149 1.3358 0.0000 35230.4812 -53343.7912 308.6676 -88574.2724 -53164.0482 308.5939 -12191.4325 -193.5833 454767.9739 11.4536 13.3059 SMD 1962200 -16.4335 -4.36818 -14.47 0 -0 78.5025 PRESSURE: 1962200 -11641 -226.338 60.6201 -226.338 -11325.5 26.4603 69.5921 28.1013 -13298.9 GPRESSURE: 1962200 599.008 -164.181 -43.0247 -195.725 785.202 156.827 -205.368 113.238 -892.66 PRESSAVG: 1962200 674.45 -91.8363 145.842 -91.8363 474.335 168.845 155.577 167.948 -1197.49 GPRESSAVG: 1962200 691.828 -93.1168 136.958 -88.782 481.814 175.776 149.656 162.441 -1197.19 ENERGY: 1962200 6249.3895 12295.6875 4983.3255 237.0841 -113581.8973 1287.4563 1.9869 0.0000 35243.1887 -53283.7788 308.7789 -88526.9675 -53094.0042 308.3418 -12088.4565 163.8501 454106.7790 -16.2338 -7.8495 SMD 1962300 -16.6974 -4.52098 -14.2755 0 -0 10.5879 PRESSURE: 1962300 -10998.7 16.7284 575.824 16.7284 -11630.9 -214.505 582.201 -215.535 -13344.7 GPRESSURE: 1962300 1163.08 -103.36 292.905 -56.6452 640.099 -40.9007 331.87 -110.499 -1162.62 PRESSAVG: 1962300 676.316 1.10103 57.019 1.10103 572.219 100.273 63.6362 98.8771 -1220.21 GPRESSAVG: 1962300 660.588 1.89286 52.2385 -2.46117 573.379 93.2261 81.8744 100.575 -1225.22 ENERGY: 1962300 6277.0272 12164.4057 5045.6883 255.0806 -113270.6981 1145.3788 2.0175 0.0000 35188.9721 -53192.1278 308.3039 -88381.0999 -53004.2043 308.5129 -11991.4053 213.5182 455752.9677 9.4412 2.9159 SMD 1962400 -16.7484 -5.19814 -14.5745 0 -0 114.135 PRESSURE: 1962400 -12491 -218.632 307.016 -218.632 -11959 -149.378 317.817 -149.709 -13705.9 GPRESSURE: 1962400 119.654 -245.134 91.6604 -23.4531 172.503 -22.4617 118.34 -75.8341 -1562.36 PRESSAVG: 1962400 769.688 -86.0787 218.529 -86.0787 606.437 21.0046 226.064 18.9581 -1355.98 GPRESSAVG: 1962400 772.734 -85.6302 230.845 -80.7175 595.451 22.1554 207.659 18.032 -1353.61 ENERGY: 1962400 6426.8754 12245.2604 4981.7481 241.4555 -112932.3005 839.8569 1.3743 0.0000 35044.5859 -53151.1441 307.0389 -88195.7300 -52973.8999 307.8983 -12718.6539 -423.3992 456195.8647 6.7143 4.8578 SMD 1962500 -17.3163 -4.89933 -14.4309 0 -0 63.8882 PRESSURE: 1962500 -11459.7 -110.216 70.3929 -110.216 -11085.7 -167.267 85.4559 -168.375 -12737.8 GPRESSURE: 1962500 872.368 -22.9785 -35.2152 67.1877 1052.67 -250.836 6.42568 -228.585 -673.918 PRESSAVG: 1962500 637.592 -25.7719 146.136 -25.7719 661.582 -5.83802 159.005 -7.88309 -1293.29 GPRESSAVG: 1962500 637.249 -28.5536 144.683 -32.032 659.43 -11.525 169.087 -0.76213 -1294.15 ENERGY: 1962500 6329.1448 12292.4691 5018.8374 240.4963 -113476.6474 1160.4223 2.1298 0.0000 35277.0768 -53156.0709 309.0758 -88433.1477 -52968.0404 308.4300 -11761.0825 417.0410 454405.0128 1.9615 0.8432 SMD 1962600 -17.0759 -4.97348 -14.6007 0 -0 122.524 PRESSURE: 1962600 -11893.4 -18.5907 246.581 -18.5907 -12372.8 -278.13 263.95 -279.977 -13848.7 GPRESSURE: 1962600 471.922 44.7128 215.971 9.15049 -187.619 -298.299 242.865 -107.748 -1876.92 PRESSAVG: 1962600 582.491 -78.7518 109.725 -78.7518 631.303 39.2455 123.796 38.2501 -1211.19 GPRESSAVG: 1962600 575.356 -81.0972 103.988 -79.889 631.722 45.1885 130.187 45.0766 -1212.67 ENERGY: 1962600 6295.9547 12430.9000 5022.3099 232.2391 -113067.0126 896.0247 2.8865 0.0000 35079.1425 -53107.5553 307.3416 -88186.6977 -52923.5942 308.5903 -12704.9564 -530.8732 456267.7557 0.8681 -1.8650 SMD 1962700 -16.9733 -5.05212 -14.1546 0 0 -32.7799 PRESSURE: 1962700 -11684.9 -281.489 311.051 -281.489 -11686.7 210.87 327.189 209.556 -13218.7 GPRESSURE: 1962700 573.641 -214.076 340.013 -116.105 480.824 45.8084 388.831 7.73471 -928.232 PRESSAVG: 1962700 562.952 -8.6951 170.831 -8.6951 619.759 -34.812 186.683 -38.9799 -1224.35 GPRESSAVG: 1962700 565.734 -4.70646 171.315 -3.22281 621.562 -43.2195 180.935 -36.4875 -1224.63 ENERGY: 1962700 6350.7212 12209.2639 5003.7619 254.9435 -113271.1044 1200.3989 2.4844 0.0000 35163.5121 -53086.0184 308.0808 -88249.5305 -52902.3425 307.6924 -12196.7788 42.0772 455419.3849 -13.8796 -12.4435 SMD 1962800 -17.0733 -5.06769 -14.3664 0 -0 40.4262 PRESSURE: 1962800 -11860.1 -9.37743 490.386 -9.37743 -11620.9 142.737 496.952 134.468 -13315.8 GPRESSURE: 1962800 181.38 -7.50228 296.452 -40.7373 427.602 127.933 331.641 202.547 -1248.81 PRESSAVG: 1962800 638.671 -123.481 150.547 -123.481 539.822 42.2569 161.593 37.99 -1137.35 GPRESSAVG: 1962800 637.235 -121.672 156.884 -129.357 550.387 52.0648 163.507 28.9493 -1134.64 ENERGY: 1962800 6365.7702 12200.0358 5007.2267 251.9428 -113058.5968 1036.4404 1.1333 0.0000 35012.9611 -53183.0865 306.7618 -88196.0476 -52996.7545 307.9617 -12265.6094 -213.2759 455290.5168 13.7157 17.6622 SMD 1962900 -17.1208 -5.23413 -14.529 0 -0 96.5931 PRESSURE: 1962900 -12020.8 -273.41 117.101 -273.41 -11787.5 -178.693 123.593 -186.54 -13324 GPRESSURE: 1962900 383.997 -133.96 290.002 -83.6115 248.222 -147.242 313.841 50.8556 -1401.82 PRESSAVG: 1962900 566.463 -34.9481 143.915 -34.9481 544.849 62.3508 152.398 54.1547 -1145.68 GPRESSAVG: 1962900 572.313 -48.5629 135.943 -25.5278 541.279 57.8544 159.725 60.2138 -1147.85 ENERGY: 1962900 6407.8761 12142.8370 5028.5411 229.3776 -113506.4574 1143.8264 1.6166 0.0000 35317.3939 -53234.9887 309.4290 -88552.3826 -53047.4421 308.6309 -12377.4501 -256.5337 454678.8455 -11.4573 -11.4187 SMD 1963000 -17.1552 -5.08679 -15.0289 0 -0 269.898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1963000 -11832.7 181.934 327.216 181.934 -12141.4 72.5613 335.8 61.4956 -13332.5 GPRESSURE: 1963000 623.805 8.77405 222.198 205.576 338.667 130.118 237.07 56.3071 -1027.05 PRESSAVG: 1963000 538.622 3.59895 143.481 3.59895 605.495 -39.5437 150.138 -49.8671 -1117.45 GPRESSAVG: 1963000 549.086 18.0832 144.329 -7.2636 598.025 -39.4259 146.018 -47.8444 -1116.28 TIMING: 1963000 CPU: 16140.8, 0.0229453/step Wall: 16140.8, 0.0229453/step, 33.7552 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1963000 6408.1821 12196.9075 5018.3132 229.8952 -113468.9374 1285.7249 4.0898 0.0000 35061.9365 -53263.8881 307.1909 -88325.8247 -53081.8109 308.5397 -12435.5311 -21.5257 455552.3057 8.8876 10.2778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1963000 WRITING COORDINATES TO DCD FILE AT STEP 1963000 WRITING COORDINATES TO RESTART FILE AT STEP 1963000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1963000 FINISHED WRITING RESTART VELOCITIES SMD 1963100 -16.8392 -5.00436 -14.3794 0 -0 43.925 PRESSURE: 1963100 -11672.5 98.934 290.409 98.934 -11911.6 -102.969 302.481 -117.277 -13085.5 GPRESSURE: 1963100 618.931 91.6699 235.834 14.4236 729.541 -54.1984 277.904 -169.615 -970.296 PRESSAVG: 1963100 526.504 -15.2501 115.713 -15.2501 653.938 19.2265 124.413 7.8787 -1193 GPRESSAVG: 1963100 518.116 -17.2069 110.665 -7.29419 663.592 20.8296 112.494 -2.5888 -1197.64 ENERGY: 1963100 6325.9251 12198.6678 4962.2733 247.4013 -113376.2427 1228.8389 3.4018 0.0000 35206.3345 -53203.4002 308.4560 -88409.7347 -53016.4993 308.2454 -12223.1951 126.0586 454872.6445 -4.1846 -5.3112 SMD 1963200 -16.494 -4.72177 -14.158 0 0 -33.3671 PRESSURE: 1963200 -10984.6 -155.568 246.695 -155.568 -11640.4 -421.82 258.426 -440.949 -13212.6 GPRESSURE: 1963200 1034.19 147.275 282.258 -53.8653 862.597 -377.905 123.417 -324.894 -1157.1 PRESSAVG: 1963200 635.71 -4.4582 124.216 -4.4582 531.717 -62.0389 135.792 -79.4567 -1189.17 GPRESSAVG: 1963200 633.583 1.4658 120.937 -13.5435 521.255 -59.589 146.576 -75.1219 -1185.63 ENERGY: 1963200 6338.7450 12317.1065 4966.6010 248.4834 -113487.6750 1268.2402 1.9120 0.0000 35093.1699 -53253.4170 307.4645 -88346.5869 -53076.2966 308.3678 -11945.8345 246.5610 454608.0334 -7.2483 -10.2643 LDB: ============= START OF LOAD BALANCING ============== 16153 LDB: ============== END OF LOAD BALANCING =============== 16153 SMD 1963300 -16.507 -4.70504 -14.492 0 -0 82.3227 PRESSURE: 1963300 -11972.4 -217.019 -64.8214 -217.019 -11820.1 -245.894 -50.7417 -257.476 -13654.1 GPRESSURE: 1963300 505.647 -107.131 -130.706 8.96912 339.937 -150.372 -100.075 -132.449 -1293.05 PRESSAVG: 1963300 599.46 -80.4183 76.5514 -80.4183 578.557 -105.813 90.4521 -121.343 -1244.49 GPRESSAVG: 1963300 603.611 -90.7586 85.1636 -66.3187 577.805 -108.556 93.4013 -121.302 -1246.28 ENERGY: 1963300 6362.4349 12243.7463 5047.0526 240.4642 -113388.5916 1251.1110 2.0766 0.0000 35063.3635 -53178.3426 307.2034 -88241.7061 -52997.4041 308.2732 -12482.1884 -149.1561 455650.0905 -22.1577 -21.6219 LDB: ============= START OF LOAD BALANCING ============== 16155.3 LDB: TIME 16155.3 LOAD: AVG 1.51924 MAX 1.56497 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23667 LDB: TIME 16155.3 LOAD: AVG 1.51924 MAX 1.56497 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23667 LDB: ============== END OF LOAD BALANCING =============== 16155.3 SMD 1963400 -16.6239 -4.60182 -14.2917 0 -0 12.4132 PRESSURE: 1963400 -11838.9 -146.525 -181.956 -146.525 -11613.3 -239.752 -172.217 -241.07 -13335.2 GPRESSURE: 1963400 639.488 71.1253 -157.606 -160.891 752.485 -37.0142 -154.71 -56.2398 -799.199 PRESSAVG: 1963400 522.795 -115.538 2.89461 -115.538 605.393 -92.2091 13.5786 -98.994 -1132.88 GPRESSAVG: 1963400 524.964 -114.337 6.11918 -118.932 609.452 -88.6859 0.63226 -108.289 -1127.94 ENERGY: 1963400 6348.8728 12191.3428 5034.9701 252.3040 -113883.4498 1462.1547 1.3250 0.0000 35425.8472 -53166.6331 310.3792 -88592.4804 -52979.2267 309.1570 -12262.4511 197.5914 453175.6529 -1.5631 2.1597 SMD 1963500 -17.0482 -4.32607 -14.4967 0 -0 83.2566 PRESSURE: 1963500 -11393.2 -619.586 -13.4916 -619.586 -11857.3 -390.87 -3.85852 -381.573 -12672.2 GPRESSURE: 1963500 755.119 -301.384 -43.7045 -322.738 432.653 -132.955 228.748 -83.3542 -596.259 PRESSAVG: 1963500 587.271 -131.135 49.0172 -131.135 532.027 -188.715 57.0143 -185.119 -1153 GPRESSAVG: 1963500 577.12 -122.155 46.1625 -136.606 536.824 -196.232 54.4327 -165.541 -1157.92 ENERGY: 1963500 6280.4703 12299.0882 4991.8496 256.4004 -113517.7306 1218.0607 2.1882 0.0000 35204.9224 -53264.7508 308.4436 -88469.6732 -53082.0175 309.0485 -11974.2425 197.1712 453605.1897 -11.2321 -14.6598 SMD 1963600 -16.3264 -4.33217 -14.3566 0 -0 34.261 PRESSURE: 1963600 -11909.3 -185.828 -237.769 -185.828 -12552.6 -237.57 -230.702 -223.58 -14139 GPRESSURE: 1963600 501.092 23.1242 -164.465 70.0182 2.26476 -49.8384 -41.8402 117.639 -1934.89 PRESSAVG: 1963600 610.964 -31.4172 39.0659 -31.4172 522.084 -124.984 49.5626 -113.254 -1141.41 GPRESSAVG: 1963600 612.107 -45.2942 41.3976 -28.6826 526.74 -117.944 58.9828 -129.54 -1143.4 ENERGY: 1963600 6467.8332 12204.2040 5005.4894 261.4279 -113145.8525 944.3096 2.1200 0.0000 34916.1741 -53344.2943 305.9138 -88260.4684 -53160.5344 308.0861 -12866.9866 -477.1782 455260.7029 -2.7869 -1.5184 SMD 1963700 -16.5108 -4.26887 -14.5243 0 -0 92.1574 PRESSURE: 1963700 -11117.2 -104.584 27.9013 -104.584 -11798.7 -124.023 37.7414 -102.039 -12986.4 GPRESSURE: 1963700 1035.97 32.8574 -23.3476 -43.8511 618.692 69.0447 44.0935 -57.5564 -1048.71 PRESSAVG: 1963700 658.401 27.0111 89.4983 27.0111 662.697 -126.36 99.1005 -108.147 -1217.21 GPRESSAVG: 1963700 665.478 33.5809 88.5589 18.1776 652.138 -128.67 98.1654 -108.365 -1213.75 ENERGY: 1963700 6391.1577 12150.3405 4988.4296 263.9418 -113616.5290 1278.6326 3.1502 0.0000 35096.1448 -53444.7319 307.4906 -88540.8767 -53263.5449 307.8041 -11967.4470 201.9832 455295.9779 34.6296 34.6210 SMD 1963800 -17.1854 -4.25318 -14.1978 0 0 -21.5943 PRESSURE: 1963800 -12106.2 -26.3734 -5.95764 -26.3734 -11952.2 -356.206 8.92818 -345.907 -13597.6 GPRESSURE: 1963800 303.304 82.1976 36.2809 21.8549 128.723 -277.144 -67.1359 -237.103 -1665.46 PRESSAVG: 1963800 572.065 -82.0788 103.93 -82.0788 563.204 -139.104 116.996 -121.625 -1100.19 GPRESSAVG: 1963800 572.454 -82.9078 101.974 -72.5471 559.069 -140.512 110.207 -115.829 -1107.03 ENERGY: 1963800 6379.7532 12426.2262 5024.7041 266.2446 -113848.2391 1349.6035 3.1222 0.0000 34972.2793 -53426.3061 306.4054 -88398.5853 -53243.7975 308.3876 -12551.9777 -411.1440 454909.7481 11.6916 8.1634 SMD 1963900 -16.9163 -5.00755 -14.4552 0 -0 67.4605 PRESSURE: 1963900 -11722.2 53.3994 482.049 53.3994 -11795.4 -49.5976 487.65 -43.3037 -12736.6 GPRESSURE: 1963900 858.564 102.371 558.168 102.313 740.722 -240.748 263.247 -67.4903 -646.773 PRESSAVG: 1963900 703.97 3.37365 62.7994 3.37365 587.921 -51.2945 73.4328 -40.8178 -1240.69 GPRESSAVG: 1963900 698.451 4.21044 59.2818 6.71971 594.647 -44.9187 84.1835 -51.872 -1224.65 ENERGY: 1963900 6311.9209 12206.6979 5033.1785 254.4677 -113683.0369 1327.4486 1.4114 0.0000 35136.5981 -53411.3139 307.8450 -88547.9121 -53224.1090 308.3650 -12084.7656 317.5042 454331.3168 17.0654 22.8165 SMD 1964000 -16.7588 -5.56229 -14.7791 0 -0 179.652 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1964000 -11865.8 123.468 29.8706 123.468 -11954.6 62.5366 37.6359 72.5332 -13347 GPRESSURE: 1964000 522.836 157.951 -104.402 43.3103 481.397 -24.6742 119.988 -55.0237 -1427.62 PRESSAVG: 1964000 677.513 162.727 7.21893 162.727 468.795 46.8879 12.7106 54.74 -1093.83 GPRESSAVG: 1964000 681.997 162.971 4.96548 153.289 467.841 41.3192 17.0536 56.7321 -1101.23 TIMING: 1964000 CPU: 16163.7, 0.0228668/step Wall: 16163.7, 0.0228668/step, 33.6332 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1964000 6298.5783 12285.8780 4992.0512 219.1354 -113426.0276 1161.1157 2.4815 0.0000 35089.0865 -53377.7011 307.4288 -88466.7876 -53197.2435 307.9960 -12389.1527 -141.1281 455935.6912 17.4944 16.2027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1964000 WRITING COORDINATES TO DCD FILE AT STEP 1964000 WRITING COORDINATES TO RESTART FILE AT STEP 1964000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1964000 FINISHED WRITING RESTART VELOCITIES SMD 1964100 -17.4549 -5.29929 -14.3018 0 -0 13.4819 PRESSURE: 1964100 -11573.9 144.259 26.9817 144.259 -10988 -284.098 36.7993 -273.734 -12731.2 GPRESSURE: 1964100 626.139 -41.9217 69.4847 -43.4433 1145.87 -129.623 243.349 -210.242 -591.722 PRESSAVG: 1964100 611.421 51.304 -59.5685 51.304 495.629 -107.301 -49.5208 -97.983 -1150.51 GPRESSAVG: 1964100 601.899 42.4217 -49.5927 52.806 489.932 -100.867 -69.5243 -90.4084 -1153.75 ENERGY: 1964100 6286.4200 12410.5777 4964.5390 262.2201 -113652.7420 1413.7877 1.7636 0.0000 35037.0476 -53276.3863 306.9728 -88313.4339 -53095.5918 307.7173 -11764.3497 393.4288 455138.5054 -14.4857 -20.6389 SMD 1964200 -17.491 -5.37149 -14.1424 0 0 -42.2381 PRESSURE: 1964200 -11410.5 49.3353 64.0918 49.3353 -11798.8 137.335 77.548 152.645 -13350 GPRESSURE: 1964200 963.172 60.664 12.9542 56.0764 413.151 185.169 55.1347 17.0112 -1107.01 PRESSAVG: 1964200 604.818 109.561 -4.12353 109.561 479.903 -56.6059 5.99115 -46.4319 -1127.72 GPRESSAVG: 1964200 608.028 110.176 0.052781 107.796 487.161 -51.2481 7.08905 -39.3103 -1127.02 ENERGY: 1964200 6310.3945 12283.1679 5030.9203 259.7195 -113691.1082 1373.0928 1.8299 0.0000 35161.7347 -53270.2484 308.0653 -88431.9832 -53085.3577 308.4236 -12186.4367 89.7726 454851.6942 -14.3336 -10.6088 SMD 1964300 -17.6641 -5.02179 -14.3465 0 -0 28.3168 PRESSURE: 1964300 -11953.3 -30.6522 142.407 -30.6522 -12390.3 300.691 151.109 316.473 -13522.5 GPRESSURE: 1964300 380.067 44.7426 220.255 15.6476 114.338 109.703 108.404 165.125 -1280.14 PRESSAVG: 1964300 559.249 96.663 -2.76323 96.663 608.269 50.0673 7.74624 68.4974 -1084.29 GPRESSAVG: 1964300 567.56 108.337 -6.70995 103.984 607.037 45.8483 12.2599 59.5579 -1080.3 ENERGY: 1964300 6458.7556 12210.0425 5011.5200 222.5772 -113730.4077 1429.9864 1.7035 0.0000 35119.2886 -53276.5338 307.6934 -88395.8224 -53093.5648 308.0832 -12622.0544 -261.9111 455428.5822 27.7412 31.4316 SMD 1964400 -17.1705 -5.56811 -14.112 0 0 -53.4851 PRESSURE: 1964400 -11420.3 66.888 -417.967 66.888 -11668.2 251.629 -411.788 260.296 -12896.9 GPRESSURE: 1964400 754.172 201.631 -317.442 104.114 691.335 145.131 -182.812 103.491 -847.565 PRESSAVG: 1964400 615.239 70.8322 30.5733 70.8322 499.512 42.1594 37.768 54.4746 -1106.97 GPRESSAVG: 1964400 607.548 62.4699 21.1265 69.3257 499.268 36.8761 47.2196 62.1342 -1118.8 ENERGY: 1964400 6420.7203 12268.6803 4931.7468 254.3792 -113336.3165 1217.4469 1.5761 0.0000 34998.0210 -53243.7461 306.6309 -88241.7670 -53069.0576 308.0098 -11995.1535 199.3140 456051.7315 2.5948 -3.9935 SMD 1964500 -16.6183 -5.25113 -13.9809 0 0 -99.3995 PRESSURE: 1964500 -11704.2 162.296 -119.164 162.296 -11285.6 -12.0323 -104.713 0.268941 -13787.7 GPRESSURE: 1964500 673.546 161.948 16.7005 276.048 893.144 154.971 -28.4236 58.0273 -1375.76 PRESSAVG: 1964500 731.528 -14.4985 -44.7649 -14.4985 449.059 66.3031 -36.4649 77.8455 -1180.46 GPRESSAVG: 1964500 739.263 -8.19766 -50.4086 -17.5323 446.665 66.0753 -34.1111 79.2502 -1176.41 ENERGY: 1964500 6451.5594 12207.5749 5011.4288 260.0537 -113432.0202 1173.8619 1.9818 0.0000 35113.7236 -53211.8360 307.6446 -88325.5596 -53029.2910 308.4080 -12259.1683 63.6441 455341.3493 0.0424 3.1711 SMD 1964600 -16.8003 -4.33982 -14.0188 0 0 -86.5645 PRESSURE: 1964600 -11875.2 -84.9224 -184.709 -84.9224 -11752.8 105.136 -176.304 121.265 -13437.8 GPRESSURE: 1964600 463.577 58.675 -187.146 -0.300394 455.442 138.994 -53.1199 218.602 -1179.87 PRESSAVG: 1964600 590.966 -49.4219 97.8738 -49.4219 501.772 106.535 109.382 119.407 -1102.33 GPRESSAVG: 1964600 586.83 -44.4465 106.831 -60.2483 505.284 109.356 99.2183 121.062 -1096.29 ENERGY: 1964600 6321.3428 12128.5423 5031.0072 256.2754 -113236.4119 1052.6246 1.7652 0.0000 35247.5334 -53197.3210 308.8170 -88444.8545 -53009.9474 308.2688 -12355.2778 -86.9491 455151.4109 -3.1967 -1.3918 SMD 1964700 -16.7686 -3.49079 -14.329 0 -0 20.8265 PRESSURE: 1964700 -11342.4 45.35 -93.4062 45.35 -11694.4 -167.417 -81.6758 -150.027 -12946.8 GPRESSURE: 1964700 841.855 -49.6728 -151.134 139.778 675.441 -25.702 -103.713 -95.7054 -679.053 PRESSAVG: 1964700 617.189 -25.9986 -21.2203 -25.9986 519.326 126.095 -11.3879 141.665 -1051.94 GPRESSAVG: 1964700 609.262 -32.6041 -10.5093 -15.8626 521.884 131.121 -13.1323 134.21 -1057.36 ENERGY: 1964700 6375.0560 12208.9541 5039.1166 246.8448 -113286.9419 1275.7418 3.0544 0.0000 34975.4210 -53162.7531 306.4329 -88138.1741 -52979.3065 308.4641 -11994.5550 279.4143 454909.6205 28.1934 24.5966 SMD 1964800 -16.6842 -3.37334 -14.2467 0 0 -8.10294 PRESSURE: 1964800 -12028.7 -66.2593 60.6987 -66.2593 -12340.3 256.383 68.9531 268.414 -13773.2 GPRESSURE: 1964800 210.31 -2.88453 58.3585 57.9299 36.7601 259.989 -167.334 90.6321 -1520.61 PRESSAVG: 1964800 599.891 -53.0805 -0.115014 -53.0805 562.578 125.986 8.59788 141.062 -1083.58 GPRESSAVG: 1964800 597.473 -48.6262 -8.15933 -59.9552 563.859 126.438 21.6413 135.014 -1086.08 ENERGY: 1964800 6403.6663 12160.3695 4986.1747 261.1367 -113028.5490 877.5269 1.4785 0.0000 35084.2279 -53253.9685 307.3862 -88338.1964 -53064.7743 308.2159 -12714.0729 -424.5139 456425.6137 26.2972 25.0841 SMD 1964900 -16.2942 -3.63176 -13.8987 0 0 -129.321 PRESSURE: 1964900 -11569.8 242.545 89.4278 242.545 -11423.5 -72.3814 98.1488 -63.5173 -12788.5 GPRESSURE: 1964900 672.214 185.417 278.9 252.805 704.153 -56.8547 150.292 39.0894 -894.621 PRESSAVG: 1964900 624.311 -19.0049 118.842 -19.0049 475.029 34.8597 128.187 47.098 -1034.19 GPRESSAVG: 1964900 636.938 -20.175 117.416 -15.4046 462.837 22.7758 118.43 57.4082 -1028.28 ENERGY: 1964900 6350.1244 12131.6098 5046.8653 261.5108 -113682.0038 1563.1567 0.9100 0.0000 35047.0531 -53280.7738 307.0605 -88327.8269 -53094.4557 308.5333 -11927.2547 160.5821 455718.0623 21.7177 23.8318 SMD 1965000 -16.0995 -4.5943 -14.4555 0 -0 63.748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1965000 -11955.8 -128.506 255.325 -128.506 -11877.8 -281.16 263.462 -270.766 -12489.9 GPRESSURE: 1965000 475.849 -68.9846 366.119 -56.2527 482.464 -154.565 477.606 -108.83 -702.986 PRESSAVG: 1965000 592.161 -39.3575 -32.8495 -39.3575 468.333 -23.0263 -25.0589 -15.4949 -1190.16 GPRESSAVG: 1965000 593.062 -32.0225 -30.5568 -33.951 475.051 -21.7408 -23.2024 -19.0461 -1192.27 TIMING: 1965000 CPU: 16186.6, 0.0228464/step Wall: 16186.6, 0.0228464/step, 33.5969 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1965000 6279.8010 12161.9559 4989.2490 257.4828 -113166.5357 1272.1400 0.9677 0.0000 34943.2830 -53261.6563 306.1513 -88204.9393 -53078.0092 307.7624 -12107.8462 85.1088 456921.8653 -43.2221 -41.3868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1965000 WRITING COORDINATES TO DCD FILE AT STEP 1965000 WRITING COORDINATES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART VELOCITIES SMD 1965100 -16.248 -5.42233 -14.8818 0 -0 211.497 PRESSURE: 1965100 -12062 -18.725 4.0452 -18.725 -12309.6 133.886 14.5879 138.221 -13118.6 GPRESSURE: 1965100 208.547 -24.9926 124.47 -47.772 60.5974 42.7217 82.8506 25.7746 -1200.89 PRESSAVG: 1965100 475.515 -1.57703 -21.5003 -1.57703 496.275 -70.2258 -9.14719 -62.2914 -1041.73 GPRESSAVG: 1965100 468.949 -15.63 -12.0367 11.1335 500.389 -57.9959 -0.379347 -67.4745 -1039.74 ENERGY: 1965100 6329.7269 12277.9912 5036.5636 240.0320 -113149.1602 1113.8536 1.2966 0.0000 34987.3783 -53162.3180 306.5376 -88149.6963 -52975.6494 307.6940 -12496.7239 -310.5830 456427.4387 -23.3123 -23.4663 SMD 1965200 -16.7948 -5.54556 -14.91 0 -0 220.927 PRESSURE: 1965200 -11663.2 -95.0285 59.2022 -95.0285 -11156.1 -384.408 61.3953 -381.28 -12787.5 GPRESSURE: 1965200 710.299 -100.877 -80.5912 -210.207 894.861 -157.574 71.2715 -199.143 -667.801 PRESSAVG: 1965200 640.612 -12.0267 112.72 -12.0267 485.747 -93.2619 119.223 -92.5822 -1007.19 GPRESSAVG: 1965200 638.691 -14.556 106.609 -20.0851 478.002 -97.0228 109.497 -86.6249 -1003.34 ENERGY: 1965200 6369.3800 12214.0873 5000.5498 254.6814 -113025.7472 1059.5533 1.4495 0.0000 35134.7215 -52991.3245 307.8286 -88126.0460 -52809.8946 308.3060 -11868.9346 312.4533 455768.2911 39.7220 37.7855 SMD 1965300 -17.1362 -4.92768 -14.3666 0 -0 31.8111 PRESSURE: 1965300 -12106.5 255.631 579.081 255.631 -12095.4 5.45098 591.956 14.13 -13221.7 GPRESSURE: 1965300 185.93 -15.04 542.826 265.692 162.125 211.708 353.537 105.824 -957.181 PRESSAVG: 1965300 376.595 -72.3937 173.005 -72.3937 605.506 -33.0854 179.965 -26.4412 -1047.04 GPRESSAVG: 1965300 384.114 -72.8879 151.721 -79.1869 614.784 -34.928 186.769 -25.3892 -1058.68 ENERGY: 1965300 6399.1104 12225.9036 4995.3006 264.4269 -113343.1885 1251.8734 3.3479 0.0000 35222.6455 -52980.5803 308.5989 -88203.2258 -52795.8630 308.9648 -12474.5392 -203.0421 456097.8496 -21.6460 -19.9266 SMD 1965400 -16.9735 -4.49043 -14.2344 0 0 -14.4518 PRESSURE: 1965400 -11773.5 112.511 276.781 112.511 -11415.3 32.0334 293.143 41.3569 -13380.4 GPRESSURE: 1965400 559.757 68.7681 195.643 -42.2417 555.015 -15.8942 144.576 99.8388 -1072.71 PRESSAVG: 1965400 487.022 51.4482 82.7725 51.4482 588.553 -73.1 97.5979 -63.145 -1117.43 GPRESSAVG: 1965400 487.981 58.2388 99.5392 48.9184 577.055 -75.6889 86.4933 -68.0405 -1105.77 ENERGY: 1965400 6284.2446 12248.0245 4990.6779 259.6991 -113248.4250 1226.6607 2.0262 0.0000 35144.1442 -53092.9478 307.9111 -88237.0920 -52907.2066 309.1081 -12189.7066 14.0214 456504.7224 -13.9513 -13.5772 SMD 1965500 -16.5559 -4.35255 -14.2988 0 -0 7.58276 PRESSURE: 1965500 -12123.5 129.377 -100.696 129.377 -12522.3 -34.3935 -88.0641 -35.7575 -13257 GPRESSURE: 1965500 329.701 98.2208 -7.25153 80.4325 108.873 62.9667 -1.06242 54.6451 -1037.1 PRESSAVG: 1965500 607.309 16.2743 62.6985 16.2743 520.947 -42.4484 77.1854 -37.8342 -1124.58 GPRESSAVG: 1965500 606.186 12.6079 64.4897 19.8387 531.829 -40.6122 80.9608 -43.0686 -1133.94 ENERGY: 1965500 6371.7928 12192.2479 5010.2479 258.2925 -113466.7075 1271.0120 1.6014 0.0000 35294.5443 -53066.9687 309.2288 -88361.5130 -52881.7709 308.8682 -12634.2525 -199.5081 456257.0766 1.2253 1.3578 SMD 1965600 -16.3825 -4.61216 -14.4069 0 -0 44.7719 PRESSURE: 1965600 -11552.6 8.01141 -230.513 8.01141 -12105.3 17.3538 -228.959 12.5529 -12954.5 GPRESSURE: 1965600 476.43 -107.055 -161.888 56.9082 448.618 -103.594 -163.194 10.5176 -892.008 PRESSAVG: 1965600 627.341 42.5653 125.285 42.5653 499.729 11.4496 131.399 7.81887 -1176.27 GPRESSAVG: 1965600 620.432 44.4816 117.388 49.3012 495.844 5.90669 131.484 6.17757 -1172.45 ENERGY: 1965600 6350.3675 12290.8185 5008.4831 242.7749 -113537.4841 1335.7932 0.1497 0.0000 35269.7975 -53039.2999 309.0120 -88309.0973 -52860.7888 309.5704 -12204.1464 11.0133 456217.9211 -16.3995 -18.7241 SMD 1965700 -16.7057 -4.99392 -14.5247 0 -0 85.3394 PRESSURE: 1965700 -11190.1 -6.89689 242.263 -6.89689 -11222.1 396.648 236.92 400.555 -13065.3 GPRESSURE: 1965700 997.303 32.969 75.7844 106.79 664.864 346.231 161.373 393.398 -878.85 PRESSAVG: 1965700 571.727 21.7796 42.6104 21.7796 529.902 80.6369 40.466 82.7069 -1167.69 GPRESSAVG: 1965700 578.069 21.1879 41.2684 6.13811 522.796 85.9839 44.1774 88.5869 -1169.63 ENERGY: 1965700 6285.8482 12237.2012 4970.4897 250.9698 -113217.0002 1182.3393 0.6214 0.0000 35192.8371 -53096.6935 308.3378 -88289.5306 -52910.3945 309.2793 -11825.8292 261.1054 455984.2317 -22.0200 -22.9227 SMD 1965800 -17.0058 -5.30322 -14.4144 0 -0 46.7002 PRESSURE: 1965800 -11771.2 -111.6 288.324 -111.6 -11235 1.51319 293.081 6.41055 -13352.2 GPRESSURE: 1965800 397.012 -154.699 298.417 -26.4256 815.403 23.6488 -61.5953 87.1529 -1312.24 PRESSAVG: 1965800 617.873 -19.3176 129.922 -19.3176 459.34 73.9797 130.663 79.7127 -1066.28 GPRESSAVG: 1965800 606.711 -28.1492 134.365 -12.5975 458.165 65.844 119.699 86.5394 -1062.58 ENERGY: 1965800 6370.1407 12213.2297 4997.6916 241.1205 -113153.2398 993.6396 0.9326 0.0000 35187.0161 -53149.4690 308.2868 -88336.4851 -52967.5772 308.6251 -12119.4864 -33.2743 456442.6011 3.6432 0.7659 SMD 1965900 -17.2035 -5.32869 -13.9014 0 0 -131.879 PRESSURE: 1965900 -11082.2 218.87 11.0844 218.87 -10891.3 114.403 24.6178 116.86 -12742.1 GPRESSURE: 1965900 917.822 168.932 90.6045 167.038 1235 195.98 -130.07 276.174 -756.972 PRESSAVG: 1965900 597.963 27.7554 62.0237 27.7554 494.578 163.526 72.5488 167.766 -1184.93 GPRESSAVG: 1965900 606.775 37.7831 63.6659 26.1417 498.593 165.662 87.9409 171.87 -1187.99 ENERGY: 1965900 6262.8452 12206.4449 5018.9277 242.9484 -113594.8195 1327.7495 0.8616 0.0000 35357.7601 -53177.2822 309.7827 -88535.0422 -52995.1160 308.7307 -11571.8730 465.2849 455310.6396 -30.7969 -27.5413 SMD 1966000 -17.2325 -4.87967 -13.6884 0 0 -206.22 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1966000 -11514 -348.567 -86.549 -348.567 -11398.9 197.402 -71.2435 201.829 -13697.7 GPRESSURE: 1966000 384.535 -410.825 -69.8359 -192.272 351.621 157.579 -348.29 261.384 -1686.93 PRESSAVG: 1966000 575.074 -56.6605 65.5732 -56.6605 544.669 80.7304 80.2569 84.2338 -1132.85 GPRESSAVG: 1966000 576.084 -57.4596 73.0373 -56.4053 543.464 101.621 69.6063 75.4634 -1127.36 TIMING: 1966000 CPU: 16209.5, 0.0229227/step Wall: 16209.5, 0.0229227/step, 33.7028 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1966000 6393.9132 12126.8579 4979.7075 247.0733 -113197.1221 984.3263 1.1047 0.0000 35203.8340 -53260.3053 308.4341 -88464.1393 -53073.7902 308.6912 -12203.5438 -316.9247 456454.7356 -4.3689 -2.6038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1966000 WRITING COORDINATES TO DCD FILE AT STEP 1966000 WRITING COORDINATES TO RESTART FILE AT STEP 1966000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1966000 FINISHED WRITING RESTART VELOCITIES SMD 1966100 -17.2752 -4.4969 -14.4944 0 -0 73.4466 PRESSURE: 1966100 -11908.7 -188.827 -76.2881 -188.827 -12056.4 431.912 -70.5936 436.794 -13380.5 GPRESSURE: 1966100 555.868 -154.841 7.4708 -9.97409 436.445 227.948 63.1881 170.398 -1132.19 PRESSAVG: 1966100 623.535 2.61595 38.0196 2.61595 413.188 66.3348 49.7924 67.0737 -1082.67 GPRESSAVG: 1966100 623.592 -3.07512 41.5427 8.49184 414.009 46.1724 45.1966 65.6452 -1079.85 ENERGY: 1966100 6306.6885 12157.9134 4990.3546 239.9090 -113398.9980 1168.7978 0.7288 0.0000 35230.6463 -53303.9596 308.6690 -88534.6059 -53122.0570 308.2025 -12448.5269 -46.6252 454882.5653 -15.3164 -14.0831 SMD 1966200 -16.9218 -4.55285 -14.953 0 -0 232.412 PRESSURE: 1966200 -11601.3 154.294 133.627 154.294 -12034.4 324.793 136.853 314.472 -13536.8 GPRESSURE: 1966200 472.591 50.1279 282.612 211.663 486.641 183.848 153.962 216.31 -1248.86 PRESSAVG: 1966200 661.022 12.8314 181.7 12.8314 609.949 54.7571 186.119 56.0704 -1198.36 GPRESSAVG: 1966200 656.263 12.0524 176.496 18.0926 618.512 60.8064 186.766 45.349 -1203.9 ENERGY: 1966200 6310.7745 12240.8985 4921.0869 244.4393 -113142.2849 1023.6407 1.4734 0.0000 35039.6599 -53360.3117 306.9957 -88399.9717 -53182.3192 308.3884 -12390.8358 -96.5429 455155.2631 24.2054 23.6255 SMD 1966300 -16.2653 -4.42583 -15.0058 0 -0 250.408 PRESSURE: 1966300 -11422.4 84.5372 366.741 84.5372 -11297.1 96.7602 373.201 90.7472 -13340.7 GPRESSURE: 1966300 688.827 38.6166 311.63 119.588 794.289 232.948 198.436 209.952 -1085.47 PRESSAVG: 1966300 605.624 73.6074 162.722 73.6074 545.738 136.95 169.485 127.362 -1239.37 GPRESSAVG: 1966300 601.191 73.3768 156.184 63.222 536.046 137.667 174.859 144.305 -1234.77 ENERGY: 1966300 6338.1251 12174.8426 4975.9334 245.2104 -113573.8706 1375.9824 1.7701 0.0000 35196.3074 -53265.6991 308.3682 -88462.0066 -53078.2491 309.1226 -12020.0935 132.5485 454941.1700 -29.3347 -32.5114 SMD 1966400 -16.1256 -4.07893 -14.5162 0 -0 79.9632 PRESSURE: 1966400 -11820.4 -77.771 66.2139 -77.771 -12048.3 -51.6807 72.8053 -49.9488 -13568.3 GPRESSURE: 1966400 349.98 -44.8511 178.936 0.215767 342.867 141.639 178.347 128.127 -1188.79 PRESSAVG: 1966400 759.515 46.3265 133.365 46.3265 527.946 54.177 138.797 52.1615 -1299.48 GPRESSAVG: 1966400 764.22 46.866 131.635 42.9726 527.84 51.6391 152.773 47.8175 -1300.17 ENERGY: 1966400 6338.8246 12297.7189 4974.4902 248.8970 -113225.1986 1035.2776 0.8798 0.0000 35053.7598 -53275.3506 307.1192 -88329.1104 -53087.2215 308.5193 -12479.0166 -165.3147 456012.7118 -4.0058 -2.7038 SMD 1966500 -16.3063 -4.73684 -14.4495 0 -0 56.4574 PRESSURE: 1966500 -11630.1 92.6422 130.764 92.6422 -11883.6 271.964 144.054 268.81 -14263.6 GPRESSURE: 1966500 392.353 198.181 -14.1375 231.866 543.599 -46.3796 154.19 53.8761 -1777.39 PRESSAVG: 1966500 728.628 79.9007 214.974 79.9007 441.906 67.5226 225.15 66.4568 -1193.92 GPRESSAVG: 1966500 735.373 85.6504 212.289 86.9521 445.221 58.8288 212.194 62.5471 -1194.06 ENERGY: 1966500 6442.9143 12120.6146 4973.0111 257.8752 -113302.6482 1045.6543 3.0772 0.0000 35209.8170 -53249.6844 308.4865 -88459.5014 -53065.8821 308.4661 -12592.4436 -280.4797 454341.5498 -7.7940 -4.4874 SMD 1966600 -16.7812 -5.5524 -14.678 0 -0 135.499 PRESSURE: 1966600 -11222.2 105.86 -100.224 105.86 -11402.4 369.522 -91.9001 356.168 -13368.3 GPRESSURE: 1966600 1018.7 178.789 -11.3093 228.945 834.739 112.132 46.8344 189.277 -893.205 PRESSAVG: 1966600 664.204 65.577 88.7921 65.577 594.838 111.254 100.475 104 -1236.8 GPRESSAVG: 1966600 659.675 57.4386 92.0915 67.4662 591.877 114.491 95.5502 108.727 -1245.46 ENERGY: 1966600 6366.0094 12149.8786 5026.8193 236.0472 -113481.8710 1184.4674 3.0015 0.0000 35351.3070 -53164.3407 309.7262 -88515.6477 -52981.2118 308.5439 -11997.6415 320.0781 454352.3852 7.4132 2.0296 SMD 1966700 -17.208 -5.84629 -14.6983 0 -0 142.177 PRESSURE: 1966700 -11351.6 -241.771 -19.2643 -241.771 -12255.1 95.6409 -9.07332 85.0717 -13632.5 GPRESSURE: 1966700 505.537 -99.337 252.062 -91.2814 102.878 -96.5138 -40.698 -132.996 -1403.1 PRESSAVG: 1966700 753.119 -0.644552 119.058 -0.644552 537.555 -2.68547 127.313 -13.7595 -1261.45 GPRESSAVG: 1966700 747.28 -2.01007 117.696 -9.73287 545.6 8.93138 134.883 -14.4206 -1256.54 ENERGY: 1966700 6333.0066 12347.8232 5000.6648 252.8258 -113376.1754 1215.0078 2.1953 0.0000 35161.4057 -53063.2463 308.0624 -88224.6520 -52874.7295 309.4428 -12413.0430 -264.8954 455349.2211 9.7418 12.1130 SMD 1966800 -17.3673 -5.76107 -14.4655 0 -0 60.9558 PRESSURE: 1966800 -10991.6 -349.454 106.373 -349.454 -11520.1 -79.0076 119.277 -85.1378 -13088.6 GPRESSURE: 1966800 889.656 -14.9938 103.98 20.3511 647.527 -67.1903 -46.0345 -45.3686 -1048.63 PRESSAVG: 1966800 691.892 -28.3214 -1.39515 -28.3214 584.423 11.9674 10.5175 -0.0693975 -1283.16 GPRESSAVG: 1966800 689.071 -7.54088 6.02288 -32.8756 581.872 -0.0251467 -2.87949 8.58312 -1282.12 ENERGY: 1966800 6246.8830 12176.5263 4988.7470 254.7969 -113164.9181 1168.2473 1.8791 0.0000 35299.1768 -53028.6617 309.2694 -88327.8385 -52836.7684 308.8576 -11866.7665 162.8514 455278.2145 -2.2828 -3.7243 SMD 1966900 -16.8938 -5.75263 -14.3727 0 -0 28.3936 PRESSURE: 1966900 -10760.5 -162.942 286.97 -162.942 -11565.5 544.063 311.58 548.853 -12724.4 GPRESSURE: 1966900 1231.92 -28.0407 225.411 -206.421 624.917 405.147 71.4368 508.318 -574.043 PRESSAVG: 1966900 847.334 -72.6192 122.952 -72.6192 517.832 2.50184 141.811 -0.515963 -1270.93 GPRESSAVG: 1966900 858.148 -84.4386 123.91 -69.2928 522.992 13.5468 144.529 -16.223 -1273.04 ENERGY: 1966900 6294.3117 12274.9523 5017.9606 235.1234 -113437.2858 1425.7029 3.8353 0.0000 35168.5027 -53016.8969 308.1245 -88185.3996 -52829.2109 308.5986 -11683.4703 427.5978 455272.1032 31.4132 36.0338 SMD 1967000 -16.9771 -4.86551 -14.4837 0 -0 66.5798 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1967000 -11271.1 -150.421 190.892 -150.421 -11378.9 212.92 208.571 218.365 -13617.5 GPRESSURE: 1967000 826.061 -4.54902 293.18 -161.614 998.605 319.705 305.24 243.943 -1083.16 PRESSAVG: 1967000 698.374 -122.502 217.197 -122.502 573.358 134.238 240.831 140.999 -1336.86 GPRESSAVG: 1967000 698.329 -123.252 208.92 -115.482 560.804 128.598 237.669 145.98 -1327.45 TIMING: 1967000 CPU: 16232.3, 0.022841/step Wall: 16232.3, 0.022841/step, 33.5762 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1967000 6293.5401 12232.7400 4976.8692 262.2816 -113536.9020 1512.5097 3.6902 0.0000 35289.4523 -52965.8188 309.1842 -88255.2711 -52776.8567 309.2728 -12089.1727 247.1690 455125.5536 -21.7077 -22.7712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1967000 WRITING COORDINATES TO DCD FILE AT STEP 1967000 WRITING COORDINATES TO RESTART FILE AT STEP 1967000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1967000 FINISHED WRITING RESTART VELOCITIES SMD 1967100 -16.3917 -4.29361 -14.5337 0 -0 83.6072 PRESSURE: 1967100 -11594.7 -323.271 83.2967 -323.271 -11821.6 443.354 104.533 448.134 -13826.9 GPRESSURE: 1967100 688.511 -211.347 40.3131 -63.0889 776.315 381.863 114.564 313.497 -1363.82 PRESSAVG: 1967100 879.396 -35.281 159.575 -35.281 534.236 119.495 178.729 122.819 -1293.85 GPRESSAVG: 1967100 878.271 -51.6386 157.704 -38.5468 541.313 112.289 202.446 118.399 -1293.52 ENERGY: 1967100 6358.5537 12270.2300 4988.5739 260.5104 -113647.7152 1438.4382 2.7469 0.0000 35306.3730 -53022.2892 309.3325 -88328.6622 -52833.1010 309.4463 -12414.3978 33.6697 455316.3153 39.9285 42.0206 SMD 1967200 -16.1841 -4.02508 -14.5928 0 -0 103.793 PRESSURE: 1967200 -11433.4 -136.554 278.896 -136.554 -12570.6 50.1935 296.479 55.2006 -13708 GPRESSURE: 1967200 771.418 -111.111 165.975 -281.871 47.9535 166.877 215.172 -97.6483 -1508.08 PRESSAVG: 1967200 759.434 -146.422 98.5759 -146.422 593.972 157.759 119.401 162.11 -1295.28 GPRESSAVG: 1967200 753.857 -131.76 110.72 -136.81 591.633 163.972 104.452 177.592 -1300.82 ENERGY: 1967200 6311.1049 12300.5687 5016.0534 259.8643 -113259.6808 1138.0139 2.3133 0.0000 35143.0497 -53088.7125 307.9015 -88231.7622 -52897.1734 308.7565 -12570.7001 -229.5699 455946.7179 19.3767 14.8894 LDB: ============= START OF LOAD BALANCING ============== 16244.5 LDB: ============== END OF LOAD BALANCING =============== 16244.5 SMD 1967300 -16.08 -4.33331 -14.4133 0 -0 41.0866 PRESSURE: 1967300 -11639.5 -72.3926 507.887 -72.3926 -11724.1 329.675 521.836 337.318 -13772 GPRESSURE: 1967300 791.391 -93.2915 280.085 -145.407 651.267 243.467 218.578 196.577 -1388.81 PRESSAVG: 1967300 683.29 -7.29817 182.694 -7.29817 542.127 62.9774 199.087 68.8824 -1256.68 GPRESSAVG: 1967300 689.382 -0.423292 178.335 -17.4402 544.051 55.6704 190.514 64.5215 -1263.3 ENERGY: 1967300 6302.9193 12361.0230 5012.9226 243.4595 -113505.4756 1391.3212 1.3359 0.0000 35033.0145 -53159.4795 306.9375 -88192.4940 -52982.5018 309.0436 -12378.5431 17.9499 455265.6678 -10.4194 -9.9552 LDB: ============= START OF LOAD BALANCING ============== 16246.8 LDB: TIME 16246.8 LOAD: AVG 1.50181 MAX 1.54565 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21967 LDB: TIME 16246.8 LOAD: AVG 1.50181 MAX 1.54565 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21967 LDB: ============== END OF LOAD BALANCING =============== 16246.8 SMD 1967400 -16.5597 -4.78115 -14.3484 0 -0 18.1943 PRESSURE: 1967400 -11566.7 -98.6153 26.0589 -98.6153 -11960.9 30.7818 31.0943 40.6054 -13522.4 GPRESSURE: 1967400 471.422 -5.91634 -28.1842 76.9197 225.654 -17.4908 -139.704 62.9858 -1523.58 PRESSAVG: 1967400 807.672 -20.5941 151.166 -20.5941 579.018 104.976 161.995 115.402 -1303.54 GPRESSAVG: 1967400 800.991 -25.7253 142.77 -20.7394 572.01 109.843 168.065 103.548 -1296.9 ENERGY: 1967400 6306.9598 12231.7106 5024.6555 243.5405 -113092.6049 980.1297 1.4952 0.0000 35159.0336 -53145.0799 308.0416 -88304.1135 -52954.5561 308.1256 -12349.9939 -275.5012 456493.6783 27.7158 25.3658 SMD 1967500 -17.4498 -5.03634 -14.5823 0 -0 99.1047 PRESSURE: 1967500 -11292.9 -150.242 663.874 -150.242 -11450.6 230.621 677.537 241.157 -13445.8 GPRESSURE: 1967500 978.882 -118.354 397.598 -111.681 558.67 321.156 288.388 141.111 -1579.38 PRESSAVG: 1967500 828.379 22.5835 230.551 22.5835 463.242 59.9209 242.638 69.8562 -1311.12 GPRESSAVG: 1967500 829.858 15.3282 233.491 30.6766 466.033 64.5367 238.063 77.7808 -1310.06 ENERGY: 1967500 6372.4367 12343.2012 4952.7596 242.6078 -113410.6725 1195.9467 2.3816 0.0000 35221.4906 -53079.8484 308.5888 -88301.3389 -52898.9291 308.6624 -12063.0959 -13.9439 455183.8292 -6.4986 -4.7238 SMD 1967600 -17.6965 -5.45701 -14.5758 0 -0 96.5159 PRESSURE: 1967600 -12185 -36.254 573.431 -36.254 -11586.1 173.85 586.492 181.192 -13768.8 GPRESSURE: 1967600 457.184 69.7825 326.957 128.081 429.383 -34.4273 316.672 19.5933 -1549.29 PRESSAVG: 1967600 910.791 -20.1827 241.379 -20.1827 482.738 128.08 252.883 136.394 -1414.23 GPRESSAVG: 1967600 919.881 -17.1691 243.05 -25.7726 482.508 128.367 251.024 129.535 -1415.55 ENERGY: 1967600 6270.2328 12184.6494 5050.9463 240.0127 -113078.2480 1009.5902 1.5251 0.0000 35213.9006 -53107.3910 308.5223 -88321.2916 -52920.2002 309.0260 -12513.3114 -220.9075 455836.5934 -6.9018 -4.3877 SMD 1967700 -17.6937 -5.38401 -14.9781 0 -0 235.9 PRESSURE: 1967700 -11888.9 -139.828 403.869 -139.828 -11768.4 -203.864 403.597 -198.729 -13766.1 GPRESSURE: 1967700 357.718 -102.886 321.625 -147.484 573.583 -149.61 285.487 -34.5875 -1122.64 PRESSAVG: 1967700 797.538 11.3031 165.13 11.3031 488.886 -28.0818 170.977 -21.2538 -1254.92 GPRESSAVG: 1967700 792.09 12.3367 160.283 19.7493 485.741 -18.9406 175.188 -16.0116 -1246.88 ENERGY: 1967700 6452.7155 12351.1322 5015.4428 255.5993 -113267.0955 1225.1376 0.5867 0.0000 34874.5943 -53091.8869 305.5495 -87966.4813 -52919.2179 309.2228 -12474.4645 -63.7800 454860.1068 10.5015 10.3178 SMD 1967800 -17.3475 -5.25944 -14.8037 0 -0 174.987 PRESSURE: 1967800 -11132.4 -93.0334 267.398 -93.0334 -11496.3 -519.267 266.186 -515.452 -13604 GPRESSURE: 1967800 1069.4 -63.8626 -4.47234 -44.9199 706.621 -349.921 42.7084 -286.981 -1413.72 PRESSAVG: 1967800 825.817 -27.3455 283.245 -27.3455 474.904 -71.1906 282.298 -66.155 -1372.8 GPRESSAVG: 1967800 822.379 -26.1349 283.677 -32.811 479.366 -89.4146 295.265 -50.0234 -1382.53 ENERGY: 1967800 6388.5717 12290.3044 5026.3475 272.7869 -113312.3727 1142.4713 0.5190 0.0000 35162.5194 -53028.8525 308.0721 -88191.3719 -52843.3109 309.1031 -12077.5563 120.7677 453746.1620 -24.0259 -26.9287 SMD 1967900 -17.0782 -5.22058 -14.5322 0 -0 80.3042 PRESSURE: 1967900 -11906.3 358.93 260.83 358.93 -12018.1 -25.7208 269.034 -15.6012 -13569 GPRESSURE: 1967900 345.37 346.568 175.615 250.873 -56.9049 -177.79 51.1628 -177.669 -1794.44 PRESSAVG: 1967900 828.463 -60.5284 134.971 -60.5284 543.62 -41.5178 137.923 -34.3637 -1246.28 GPRESSAVG: 1967900 836.886 -66.0945 143.759 -53.396 537.981 -35.9195 128.611 -46.1441 -1241.6 ENERGY: 1967900 6408.1399 12272.7072 5002.1798 256.0657 -113145.6664 946.8842 0.6313 0.0000 35322.0122 -52937.0461 309.4695 -88259.0583 -52758.3561 309.3648 -12497.7954 -501.9916 455252.7075 41.9330 44.4222 SMD 1968000 -16.8097 -5.05846 -14.1152 0 0 -64.9012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1968000 -11355 -230.482 346.31 -230.482 -11927.8 -525.238 362.946 -515.09 -12810 GPRESSURE: 1968000 743.152 -5.44175 407.698 69.6796 584.615 -240.423 277.725 -197.064 -833.825 PRESSAVG: 1968000 663.467 -72.4946 205.631 -72.4946 553.997 -23.0519 220.36 -16.1656 -1259.39 GPRESSAVG: 1968000 665.488 -61.9103 198.898 -98.4609 558.59 -19.4508 219.557 -21.9687 -1261.28 TIMING: 1968000 CPU: 16255.2, 0.0228931/step Wall: 16255.2, 0.0228931/step, 33.6465 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1968000 6330.3786 12229.0460 5047.2126 263.9504 -113354.3723 1194.8442 1.5158 0.0000 35343.2691 -52944.1556 309.6557 -88287.4247 -52759.2012 310.1446 -12030.9261 164.6471 454261.4091 -13.9742 -12.3999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1968000 WRITING COORDINATES TO DCD FILE AT STEP 1968000 WRITING COORDINATES TO RESTART FILE AT STEP 1968000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1968000 FINISHED WRITING RESTART VELOCITIES SMD 1968100 -16.6491 -4.69432 -14.0885 0 0 -74.5179 PRESSURE: 1968100 -11508.5 -216.399 234.89 -216.399 -12109.5 -432.235 248.817 -435.323 -13629.7 GPRESSURE: 1968100 592.573 -196.307 339.448 -0.604215 361.043 -228.212 175.368 -180.288 -1653.45 PRESSAVG: 1968100 611.978 12.2989 259.73 12.2989 550.714 -53.5857 274.756 -46.863 -1099.59 GPRESSAVG: 1968100 611.608 12.2237 262.328 32.8888 553.252 -54.2257 269.575 -34.9434 -1100.97 ENERGY: 1968100 6410.7012 12340.5511 4998.4687 243.2011 -113221.1396 1169.4716 0.8610 0.0000 35133.6608 -52924.2241 307.8193 -88057.8849 -52742.9289 309.9679 -12415.9127 -233.2784 454717.3248 21.0349 21.2962 SMD 1968200 -16.6737 -4.09323 -14.1756 0 0 -44.6084 PRESSURE: 1968200 -11713.4 -189.263 462.05 -189.263 -11233.4 -3.1126 472.08 -4.74703 -12691.9 GPRESSURE: 1968200 918.719 -205.004 331.118 -110.682 1005.01 68.4945 269.539 -159.267 -438.238 PRESSAVG: 1968200 637.625 22.588 215.02 22.588 478.634 -0.115849 225.505 -3.54023 -1119.74 GPRESSAVG: 1968200 633.21 22.9136 215.554 16.5789 477.861 4.77021 228.433 -17.4559 -1116.24 ENERGY: 1968200 6339.8945 12322.4799 5021.1650 241.3240 -113558.8247 1270.3512 0.8158 0.0000 35413.2177 -52949.5765 310.2686 -88362.7942 -52758.0707 309.5511 -11879.5620 495.1625 453474.9641 -1.1593 -1.7225 SMD 1968300 -16.3092 -3.58002 -14.6752 0 -0 128.597 PRESSURE: 1968300 -11128 28.5727 -253.858 28.5727 -11729.7 141.695 -247.734 150.069 -13359.8 GPRESSURE: 1968300 1084.47 100.416 -251.543 63.2672 540.992 -10.7109 -260.698 -57.9523 -1348.96 PRESSAVG: 1968300 738.617 -86.6391 204.323 -86.6391 488.324 -38.5456 210.966 -37.4523 -1165.04 GPRESSAVG: 1968300 739.685 -88.8783 195.903 -83.4 485.89 -39.1442 212.213 -27.2195 -1165.6 ENERGY: 1968300 6309.8949 12184.5169 5020.0975 236.3011 -112880.7612 871.1164 1.3025 0.0000 35345.6968 -52911.8351 309.6770 -88257.5320 -52724.3964 308.8062 -12072.5020 92.1700 454983.0857 20.6335 19.9908 SMD 1968400 -16.7499 -3.69475 -14.908 0 -0 209.121 PRESSURE: 1968400 -11158.3 -346.206 324.728 -346.206 -11515.5 -3.34206 334.244 12.2761 -13284.2 GPRESSURE: 1968400 1184.3 99.8668 147.269 -320.233 1004.77 45.8422 264.034 -26.9581 -1048.24 PRESSAVG: 1968400 795.054 -87.119 99.2221 -87.119 436.014 -27.5183 105.27 -12.7226 -1178.53 GPRESSAVG: 1968400 796.33 -79.3279 107.167 -92.0816 438.506 -25.7637 99.6254 -16.592 -1183.04 ENERGY: 1968400 6345.5937 12279.3250 5062.8215 236.8472 -113289.6626 1334.7222 1.1536 0.0000 35132.7687 -52896.4309 307.8115 -88029.1995 -52715.5565 309.6961 -11986.0017 380.2767 454188.5261 17.5141 17.2664 SMD 1968500 -16.9394 -4.28303 -14.9565 0 -0 225.627 PRESSURE: 1968500 -11387.5 -211.706 398.21 -211.706 -12082.6 101.903 404.477 117.838 -13059.5 GPRESSURE: 1968500 683.189 -207.702 266.54 -203.539 415.184 182.933 274.642 21.1258 -1049.72 PRESSAVG: 1968500 736.304 -57.0941 277.284 -57.0941 447.638 20.551 281.983 37.7521 -1225.8 GPRESSAVG: 1968500 728.898 -65.4871 264.146 -58.3879 444.632 19.9598 284.839 34.9279 -1223.04 ENERGY: 1968500 6261.5183 12363.5699 5089.3258 243.1775 -113199.0381 1152.7884 1.3070 0.0000 35226.8345 -52860.5169 308.6356 -88087.3514 -52680.7979 309.7097 -12176.5455 16.2163 454804.7810 -13.9519 -16.5021 SMD 1968600 -16.9269 -4.76682 -15.0017 0 -0 240.976 PRESSURE: 1968600 -11500.9 -11.0507 -57.4957 -11.0507 -11767.7 -229.479 -51.93 -218.383 -13050.7 GPRESSURE: 1968600 612.299 -76.6792 84.1717 -71.476 554.849 -272.174 105.958 -172.812 -1174.58 PRESSAVG: 1968600 711.84 -100.131 246.962 -100.131 460.209 3.13821 250.774 12.4894 -1187.42 GPRESSAVG: 1968600 714.242 -96.8934 253.554 -99.762 461.855 -2.25223 257.231 15.7226 -1190.96 ENERGY: 1968600 6282.8279 12300.0764 5011.8493 256.5922 -113237.9646 1062.5613 0.9657 0.0000 35428.5300 -52894.5618 310.4027 -88323.0918 -52709.2303 310.3383 -12106.4314 -2.4776 454948.5704 -5.1238 -4.9556 SMD 1968700 -17.0328 -4.9913 -14.2709 0 0 -13.2292 PRESSURE: 1968700 -11381.9 -279.788 320.076 -279.788 -11640.8 -84.9564 331.174 -73.8569 -12873.7 GPRESSURE: 1968700 814.697 -281.311 181.924 -181.758 752.927 -183.291 371.136 -131.686 -929.233 PRESSAVG: 1968700 722.376 -75.5754 199.11 -75.5754 476.009 -50.1795 205.893 -39.2723 -1185.84 GPRESSAVG: 1968700 722.038 -78.4642 203.386 -69.6633 471.788 -45.7066 187.951 -39.6865 -1188.81 ENERGY: 1968700 6344.1540 12284.3666 5041.8224 248.0608 -113312.1377 1256.3773 1.5285 0.0000 35172.3430 -52963.4851 308.1582 -88135.8281 -52781.1226 309.9821 -11965.4556 212.7969 454841.5800 4.1799 1.6704 SMD 1968800 -17.582 -5.13407 -14.2556 0 0 -18.8936 PRESSURE: 1968800 -11306.9 -91.7583 178.518 -91.7583 -12458.4 -200.183 189.395 -188.011 -13908.7 GPRESSURE: 1968800 647.943 92.1128 235.911 -42.5409 -70.6433 28.2099 3.94172 -151.597 -1778.96 PRESSAVG: 1968800 850.302 -36.1263 179.852 -36.1263 399.693 -17.4729 191.075 -6.14386 -1249.64 GPRESSAVG: 1968800 846.559 -32.1895 187.218 -42.7284 407.84 -19.0668 203.614 -4.04441 -1234.3 ENERGY: 1968800 6339.5852 12295.5831 5025.4576 233.7462 -113050.4232 1022.3215 1.5218 0.0000 35256.7729 -52875.4349 308.8979 -88132.2078 -52695.0043 309.9486 -12557.9967 -400.5533 455402.9638 0.1182 6.7008 SMD 1968900 -17.5525 -5.01718 -14.6187 0 -0 106.891 PRESSURE: 1968900 -10984.9 167.071 8.83976 167.071 -12219.9 -70.1437 15.9171 -62.3966 -13468.7 GPRESSURE: 1968900 917.192 29.9345 188.319 15.2345 600.936 54.5337 117.236 193.593 -1350.27 PRESSAVG: 1968900 897.161 -23.031 131.396 -23.031 356.187 -50.5642 139.04 -45.2466 -1237.84 GPRESSAVG: 1968900 907.693 -24.7362 126.345 -26.2311 364.835 -49.4815 147.534 -49.14 -1243.69 ENERGY: 1968900 6310.5990 12214.8157 4971.5941 257.5997 -113282.5669 1214.4821 2.2379 0.0000 35455.4079 -52855.8304 310.6382 -88311.2383 -52665.6025 309.4556 -12224.4704 55.9528 455363.5709 5.1700 9.6130 SMD 1969000 -17.3043 -5.41834 -14.531 0 -0 76.0883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1969000 -11071.2 23.8801 -222.682 23.8801 -12384.8 167.775 -214.272 179.638 -13263.5 GPRESSURE: 1969000 870.78 66.317 -5.05917 181.381 360.231 184.327 -11.9295 150.784 -1141.59 PRESSAVG: 1969000 924.006 4.03041 141.305 4.03041 386.286 15.7357 151.024 26.0924 -1231.46 GPRESSAVG: 1969000 914 -1.82229 139.437 11.5264 387.968 14.6049 148.796 26.5028 -1239.09 TIMING: 1969000 CPU: 16278.2, 0.0229712/step Wall: 16278.2, 0.0229712/step, 33.7549 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1969000 6393.9801 12347.7142 4988.3992 253.0437 -113299.3156 1260.5974 2.0504 0.0000 35235.4233 -52818.1073 308.7109 -88053.5306 -52634.4979 309.8955 -12239.8381 29.8084 456340.0699 26.2773 20.9586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1969000 WRITING COORDINATES TO DCD FILE AT STEP 1969000 WRITING COORDINATES TO RESTART FILE AT STEP 1969000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1969000 FINISHED WRITING RESTART VELOCITIES SMD 1969100 -17.0671 -5.12156 -14.1328 0 0 -62.5899 PRESSURE: 1969100 -10867.7 -260.438 -171.959 -260.438 -11558.4 189.863 -159.787 199.939 -13449.8 GPRESSURE: 1969100 846.636 -466.086 -95.838 -181.042 648.415 72.4953 -18.857 -50.467 -1165.26 PRESSAVG: 1969100 823.339 -38.0695 68.8325 -38.0695 361.613 -17.2882 77.2445 -8.16431 -1230.65 GPRESSAVG: 1969100 818.502 -37.5918 61.7685 -45.9278 354.112 -22.7868 77.7532 -13.0146 -1225.53 ENERGY: 1969100 6314.5831 12265.7485 5031.8296 241.4878 -113168.0642 1034.2363 1.6193 0.0000 35485.3911 -52793.1687 310.9009 -88278.5597 -52597.0764 310.2030 -11958.6727 109.9302 456340.0778 -15.2320 -17.6380 SMD 1969200 -16.6159 -4.07372 -14.0945 0 0 -76.2392 PRESSURE: 1969200 -10722.3 -84.4754 -53.9445 -84.4754 -11718.2 193.712 -43.7357 191.751 -13009.1 GPRESSURE: 1969200 1263.26 -135.137 8.69296 47.7927 567.681 -47.884 -42.4872 298.199 -1223.05 PRESSAVG: 1969200 820.881 36.9155 87.7521 36.9155 386.461 30.3863 99.8505 35.1379 -1141.37 GPRESSAVG: 1969200 827.277 35.4631 87.5638 37.6847 382.634 29.1095 97.2764 37.7341 -1143.1 ENERGY: 1969200 6301.9166 12297.4521 5013.9682 248.8443 -113633.6023 1409.1975 0.8555 0.0000 35522.2418 -52839.1262 311.2238 -88361.3680 -52653.3891 310.8923 -11816.5274 202.6283 456125.0747 21.9902 22.2690 SMD 1969300 -16.4138 -3.68109 -14.6708 0 -0 123.591 PRESSURE: 1969300 -11373.2 68.5061 511.309 68.5061 -11863.4 341.733 512.818 349.189 -13258.3 GPRESSURE: 1969300 547.948 66.0784 362.796 125.875 467.776 113.971 244.038 246.237 -1592.02 PRESSAVG: 1969300 709.559 50.8728 200.592 50.8728 458.285 -63.3556 208.286 -61.4405 -1178.11 GPRESSAVG: 1969300 723.187 49.0889 209.095 66.2756 460.768 -54.7131 211.239 -67.8768 -1184.05 ENERGY: 1969300 6457.4468 12336.0518 4971.9483 254.2080 -113555.5568 1451.5995 1.7789 0.0000 35314.9792 -52767.5442 309.4079 -88082.5235 -52590.4238 310.7065 -12164.9886 -192.0979 456276.1578 -3.4230 -0.0319 SMD 1969400 -16.9972 -4.53325 -14.2801 0 0 -12.4735 PRESSURE: 1969400 -11130.5 8.78621 95.4443 8.78621 -11262.8 23.2785 104.555 27.3919 -13545.1 GPRESSURE: 1969400 859.592 -305.782 86.7252 -72.2836 856.705 -164.636 61.7765 -158.899 -992.006 PRESSAVG: 1969400 811.328 29.4665 240.984 29.4665 438.419 -38.3916 249.136 -31.5039 -1227.07 GPRESSAVG: 1969400 813.621 38.3233 232.061 23.0335 433.54 -48.0326 242.472 -27.8431 -1215.68 ENERGY: 1969400 6435.3220 12312.3569 4941.1104 249.6380 -113383.2356 1395.4382 2.2501 0.0000 35326.4323 -52720.6877 309.5082 -88047.1199 -52537.8957 310.5318 -11979.4726 241.4303 456149.9471 7.5579 10.4947 SMD 1969500 -17.4388 -5.11468 -13.9585 0 0 -124.535 PRESSURE: 1969500 -11760 325.758 81.3261 325.758 -12367 -62.4754 85.8889 -54.9721 -13366.4 GPRESSURE: 1969500 713.492 179.594 9.21766 169.132 182.066 -88.4863 271.976 -279.05 -1065.91 PRESSAVG: 1969500 824.61 -0.52057 151.736 -0.52057 414.992 -3.11809 159.42 4.28133 -1240.71 GPRESSAVG: 1969500 819.965 -16.6643 148.335 2.93047 418.617 -3.18514 167.744 19.5935 -1237.99 ENERGY: 1969500 6439.5771 12356.6182 5002.1195 252.6344 -113169.5977 1089.3602 1.0238 0.0000 35359.3917 -52668.8728 309.7970 -88028.2645 -52477.8882 310.7984 -12497.7876 -56.7851 456536.1090 -0.3694 0.1963 SMD 1969600 -17.6609 -5.49839 -14.0472 0 0 -94.0648 PRESSURE: 1969600 -11932.6 251.453 207.928 251.453 -11910 -144.745 218.007 -138.793 -13099.2 GPRESSURE: 1969600 632.12 119.093 53.4405 88.135 515.419 -234.45 246.95 -179.603 -741.506 PRESSAVG: 1969600 713.857 -12.9262 159.856 -12.9262 389.117 -30.6491 167.464 -23.5939 -1089.08 GPRESSAVG: 1969600 713.515 -4.62572 168.796 -20.1509 387.444 -32.8777 160.183 -28.455 -1095.45 ENERGY: 1969600 6317.9919 12345.9350 5047.4037 260.1050 -113382.2070 1352.4080 0.7984 0.0000 35353.0427 -52704.5224 309.7414 -88057.5650 -52512.1840 309.5089 -12313.9418 135.3444 455898.0856 4.6315 1.8375 SMD 1969700 -17.4487 -5.19475 -14.1246 0 0 -67.5205 PRESSURE: 1969700 -11272 216.166 208.191 216.166 -11500.3 518.297 220.966 519.314 -13117.9 GPRESSURE: 1969700 860.999 113.637 293.204 322.44 867.727 312.565 44.8713 389.366 -963.962 PRESSAVG: 1969700 732.979 -4.34165 256.02 -4.34165 497.065 -38.6488 265.129 -36.417 -1140.37 GPRESSAVG: 1969700 724.794 -2.53951 256.022 -4.91577 499.909 -34.9038 252.346 -45.6888 -1145.11 ENERGY: 1969700 6333.2975 12324.4340 4995.7050 241.0647 -113010.7857 1028.5458 1.8842 0.0000 35278.3244 -52807.5301 309.0867 -88085.8545 -52623.7212 309.8809 -11963.4051 254.9216 455740.3922 29.8922 26.5311 SMD 1969800 -16.9434 -4.43992 -14.2259 0 0 -32.6988 PRESSURE: 1969800 -11560.3 -100.165 166.161 -100.165 -11954.2 191.26 174.198 193.903 -13098.1 GPRESSURE: 1969800 598.381 82.2514 140.054 115.717 420.594 54.3837 107.539 79.7057 -1101.81 PRESSAVG: 1969800 677.362 17.4776 112.718 17.4776 430.819 19.9509 123.32 19.6313 -1121.32 GPRESSAVG: 1969800 677.621 25.6259 113.547 15.8953 433.546 18.3121 136.669 23.2337 -1122.56 ENERGY: 1969800 6390.7539 12357.4671 4990.3580 239.8752 -113372.9217 1185.3298 2.1970 0.0000 35357.0593 -52849.8814 309.7766 -88206.9407 -52669.8549 310.0170 -12204.1900 -27.6103 455864.4610 -4.3781 -3.7975 SMD 1969900 -16.4707 -3.80811 -14.6959 0 -0 130.224 PRESSURE: 1969900 -11367.9 -136.939 184.974 -136.939 -11231.2 194.082 192.727 196.061 -12567.1 GPRESSURE: 1969900 878.227 -83.4461 19.1813 -203.263 824.412 225.993 -61.8979 177.844 -806.252 PRESSAVG: 1969900 598.637 -6.84734 61.903 -6.84734 429.554 76.5055 70.7714 79.6311 -1041.01 GPRESSAVG: 1969900 596.776 -20.9522 56.8588 2.6453 427.816 69.8602 74.0409 83.7051 -1043.18 ENERGY: 1969900 6341.9667 12197.9584 5046.7050 246.8250 -113507.7218 1463.3930 2.4435 0.0000 35386.9483 -52821.4820 310.0384 -88208.4303 -52641.1190 310.3327 -11722.0511 298.7956 456458.0833 -4.2721 -6.1958 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1970000 -16.6649 -3.53857 -14.3516 0 -0 10.2705 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1970000 -10950.4 230.499 19.7753 230.499 -11595 302.787 26.1567 305.149 -13253.1 GPRESSURE: 1970000 903.175 172.335 -267.954 146.868 627.663 148.556 -253.044 265.17 -1173.78 PRESSAVG: 1970000 729.578 62.1317 36.4313 62.1317 459.595 102.508 44.1636 107.236 -1058.76 GPRESSAVG: 1970000 724.474 58.8276 50.2779 59.0496 452.724 103.763 39.2247 110.497 -1052.02 TIMING: 1970000 CPU: 16301.2, 0.0229731/step Wall: 16301.2, 0.0229731/step, 33.7513 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970000 6473.8311 12300.1345 4949.8596 263.4335 -113240.7460 1175.5982 1.6832 0.0000 35327.4165 -52748.7893 309.5169 -88076.2058 -52563.9916 309.1311 -11932.8407 119.0197 456091.2146 43.4707 41.7275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1970000 WRITING COORDINATES TO DCD FILE AT STEP 1970000 WRITING COORDINATES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART VELOCITIES SMD 1970100 -16.5688 -3.98112 -14.6414 0 -0 110.625 PRESSURE: 1970100 -11192.6 -462.143 -21.6914 -462.143 -12095.6 130.032 -15.3075 146.711 -13277.5 GPRESSURE: 1970100 682.224 -240.195 -103.618 -249.009 219.837 -61.0768 -110.468 -36.1629 -1232.93 PRESSAVG: 1970100 603.32 73.7503 -25.8592 73.7503 402.949 38.0087 -20.7995 47.0168 -1184.18 GPRESSAVG: 1970100 615.157 87.4385 -36.9134 68.7852 407.658 47.3806 -12.1824 26.0711 -1183.34 ENERGY: 1970100 6472.3764 12229.4676 5030.5780 234.2397 -113144.9748 1171.5842 2.8351 0.0000 35208.6619 -52795.2319 308.4764 -88003.8938 -52608.9532 309.5406 -12188.5750 -110.2891 456781.8659 -59.3048 -53.5085 SMD 1970200 -16.8921 -4.0301 -14.3964 0 -0 25.1364 PRESSURE: 1970200 -11549.2 -195.931 188.144 -195.931 -11957.4 449.753 200.644 464.235 -13263.3 GPRESSURE: 1970200 759.927 -159.025 182.758 -300.722 428.664 334.741 277.49 263.153 -1127.3 PRESSAVG: 1970200 692.957 -46.6596 105.778 -46.6596 501.728 77.2229 115.991 97.121 -1160.16 GPRESSAVG: 1970200 695.422 -45.6099 103.498 -50.741 497.051 76.8069 120.762 102.908 -1153.82 ENERGY: 1970200 6404.2768 12275.3188 5045.7683 238.9129 -113190.3953 1196.4494 2.1953 0.0000 35207.2100 -52820.2638 308.4637 -88027.4739 -52629.8500 309.3185 -12256.6304 20.4316 456241.2430 11.5090 12.8829 SMD 1970300 -17.4066 -4.12132 -14.0598 0 0 -92.1339 PRESSURE: 1970300 -12114.9 24.7774 122.58 24.7774 -12082 119.862 129.417 136.36 -13400.1 GPRESSURE: 1970300 303.649 158.389 76.1651 -30.0168 381.869 57.6677 159.551 107.314 -1137.44 PRESSAVG: 1970300 578.628 -22.4833 154.046 -22.4833 453.494 73.6745 164.63 87.9615 -1004.16 GPRESSAVG: 1970300 570.402 -29.6942 158.029 -14.4407 455.188 68.7127 160.03 109.051 -1012.92 ENERGY: 1970300 6446.1758 12446.8160 5010.9825 243.4779 -113410.5517 1311.5227 1.6661 0.0000 35080.1624 -52869.7482 307.3506 -87949.9106 -52686.5257 309.2880 -12532.3543 -150.6413 455308.9096 9.3216 4.2245 SMD 1970400 -16.968 -4.99413 -14.0926 0 0 -81.076 PRESSURE: 1970400 -11956 -6.63691 225.115 -6.63691 -12065.5 -203.802 238.244 -190.273 -13544.6 GPRESSURE: 1970400 570.754 -88.6379 179.017 26.6949 431.076 -142.955 253.49 -67.8231 -1306.47 PRESSAVG: 1970400 643.556 18.5742 162.002 18.5742 455.776 62.8051 171.553 80.3956 -1073.45 GPRESSAVG: 1970400 647.744 24.5703 153.115 9.10854 448.559 57.6387 161.823 63.3435 -1067.46 ENERGY: 1970400 6378.0132 12222.5627 5017.2872 229.6172 -113068.3999 1093.9833 1.5811 0.0000 35152.5584 -52972.7965 307.9849 -88125.3550 -52787.3531 309.3583 -12522.0275 -101.5468 455860.1525 8.6270 9.6133 SMD 1970500 -17.3919 -5.493 -14.3549 0 -0 9.70081 PRESSURE: 1970500 -11548.2 88.5515 -489.612 88.5515 -11504.8 -24.2763 -479.742 -14.2488 -12799.3 GPRESSURE: 1970500 812.116 43.9138 -297.393 70.0076 600.189 -89.5035 -319.654 76.9478 -828.177 PRESSAVG: 1970500 596.714 -12.7783 73.9542 -12.7783 516.641 72.144 85.8109 83.7992 -1076.32 GPRESSAVG: 1970500 592.02 -11.2117 77.4551 -17.6954 521.695 73.1392 90.3792 86.9251 -1077.27 ENERGY: 1970500 6314.6872 12244.9363 5003.0877 250.3795 -113293.8754 1275.3120 1.6523 0.0000 35267.3026 -52936.5179 308.9902 -88203.8205 -52752.2698 309.4214 -11950.7599 194.7094 456096.8868 12.3439 12.1500 SMD 1970600 -18.1208 -5.65721 -14.3596 0 -0 10.9725 PRESSURE: 1970600 -11656.6 85.96 -268.449 85.96 -11489.8 -326.532 -253.533 -312.909 -13317.9 GPRESSURE: 1970600 687.248 -49.5528 -120.293 0.00685067 480.569 -337.776 -141.7 -262.798 -1039.43 PRESSAVG: 1970600 618.318 -80.2172 136.198 -80.2172 575.247 -153.536 149.883 -144.4 -1165.93 GPRESSAVG: 1970600 616.292 -79.517 140.155 -67.9451 574.799 -149.889 161.438 -143.715 -1168.71 ENERGY: 1970600 6417.7790 12372.3844 5024.9641 261.9983 -113603.7277 1374.0230 2.0447 0.0000 35189.3672 -52961.1669 308.3073 -88150.5342 -52779.9965 309.5799 -12154.7608 42.7954 456046.6696 9.2107 7.4594 SMD 1970700 -18.1093 -5.40721 -14.4766 0 -0 51.2791 PRESSURE: 1970700 -11687.4 353.481 124.166 353.481 -11367.1 -212.103 132.979 -187.719 -13319 GPRESSURE: 1970700 707.288 37.3869 83.6394 163.952 855.029 -197.309 54.8772 -22.3475 -929.55 PRESSAVG: 1970700 524.003 2.20202 53.581 2.20202 592.881 13.688 75.2397 31.0688 -1095.46 GPRESSAVG: 1970700 526.581 -5.25832 51.2162 7.00627 594.956 22.4584 57.4623 29.4291 -1094.26 ENERGY: 1970700 6385.1395 12335.0607 4992.2293 240.9410 -113807.5970 1477.5572 2.6841 0.0000 35404.0474 -52969.9379 310.1882 -88373.9853 -52784.1459 310.5273 -12124.5065 210.9223 455128.6313 7.1397 9.0933 SMD 1970800 -17.7328 -4.81009 -14.3933 0 -0 22.0002 PRESSURE: 1970800 -11516.3 137.481 -10.332 137.481 -11507.9 83.6687 -7.52308 103.347 -12875.7 GPRESSURE: 1970800 691.035 139.378 46.6701 133.475 744.403 8.46267 163.47 -36.9564 -747.841 PRESSAVG: 1970800 478.092 69.8994 21.3044 69.8994 595.065 -59.0804 25.2906 -38.4169 -1112.39 GPRESSAVG: 1970800 479.019 79.9552 28.6348 58.9974 587.113 -67.3351 30.3297 -39.1435 -1113.41 ENERGY: 1970800 6400.3265 12065.1839 5075.0626 264.9717 -113370.6703 1343.2880 2.0876 0.0000 35204.8306 -53014.9195 308.4428 -88219.7501 -52833.9465 309.4457 -11966.6056 229.1989 455463.7754 -13.0765 -15.7597 SMD 1970900 -17.222 -4.43135 -14.0831 0 0 -86.1284 PRESSURE: 1970900 -11397.1 -73.7357 132.574 -73.7357 -11929.3 -171.586 138.205 -144.738 -12902.6 GPRESSURE: 1970900 877.447 7.61682 143.649 3.37399 488.068 71.3179 -39.6629 78.7813 -653.438 PRESSAVG: 1970900 653.628 42.6247 164.656 42.6247 460.388 40.0902 169.831 65.4401 -1146.48 GPRESSAVG: 1970900 647.305 45.8447 169.516 43.2189 472.117 36.6241 172.154 77.0903 -1145.79 ENERGY: 1970900 6381.7654 12263.7810 5018.3413 264.0138 -113490.2236 1255.0815 2.9732 0.0000 35226.5883 -53077.6792 308.6335 -88304.2675 -52894.8980 309.0685 -12076.3376 237.3588 455223.5890 -10.8222 -8.7891 SMD 1971000 -16.8386 -4.22583 -13.9326 0 0 -138.743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1971000 -11684.2 276.626 78.8945 276.626 -12244.2 -406.955 85.0476 -390.005 -12958.9 GPRESSURE: 1971000 803.519 75.6049 15.0548 264.412 227.058 -303.939 18.1503 -158.89 -831.603 PRESSAVG: 1971000 646.524 136.804 66.3934 136.804 457.313 -49.7286 73.8778 -30.1257 -981.311 GPRESSAVG: 1971000 651.877 134.464 61.5314 128.519 455.097 -40.7497 75.9492 -24.7467 -980.5 TIMING: 1971000 CPU: 16324.2, 0.0230403/step Wall: 16324.2, 0.0230403/step, 33.8436 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1971000 6452.9621 12196.4141 5053.6860 267.0676 -113756.5577 1452.2831 1.1915 0.0000 35290.3319 -53042.6214 309.1919 -88332.9533 -52860.8194 309.6328 -12295.7482 66.3244 454904.8066 40.8422 42.1580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1971000 WRITING COORDINATES TO DCD FILE AT STEP 1971000 WRITING COORDINATES TO RESTART FILE AT STEP 1971000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1971000 FINISHED WRITING RESTART VELOCITIES SMD 1971100 -16.5623 -4.08492 -13.83 0 0 -174.742 PRESSURE: 1971100 -11146.3 -220.866 35.5252 -220.866 -12049.2 123.899 45.5988 130.631 -12807.1 GPRESSURE: 1971100 689.284 -437.041 -2.49031 -345.936 423.541 60.0944 -44.057 139.647 -973.862 PRESSAVG: 1971100 560.795 15.8508 58.1775 15.8508 408.176 -48.5613 66.0233 -36.1025 -918.8 GPRESSAVG: 1971100 560.932 1.65939 61.5155 31.6497 407.055 -42.9217 64.1661 -49.7423 -918.729 ENERGY: 1971100 6269.1979 12447.6910 5061.2620 263.2657 -113603.6380 1169.5991 1.8837 0.0000 35443.4039 -52947.3347 310.5331 -88390.7386 -52755.6251 309.4596 -12000.8808 46.3211 454826.0663 16.7237 16.4193 SMD 1971200 -16.8204 -4.21918 -14.7548 0 -0 146.179 PRESSURE: 1971200 -11650.8 -74.1401 96.0588 -74.1401 -12336.8 63.3474 101.307 71.6642 -13111.2 GPRESSURE: 1971200 646.021 -137.457 135.093 -34.1204 192.969 -114.024 -14.039 47.6223 -1239.82 PRESSAVG: 1971200 603.79 -17.7063 12.7232 -17.7063 442.667 60.9448 22.2044 65.6159 -1013.11 GPRESSAVG: 1971200 610.3 -14.3648 14.388 -24.0529 434.045 51.6256 20.6672 69.83 -1017.09 ENERGY: 1971200 6393.6695 12285.8743 5041.6233 279.6873 -113431.3635 1182.3812 1.3308 0.0000 35372.2796 -52874.5176 309.9099 -88246.7972 -52686.5344 310.2306 -12366.2972 -133.6098 454279.8316 11.1163 9.0847 LDB: ============= START OF LOAD BALANCING ============== 16336.4 LDB: ============== END OF LOAD BALANCING =============== 16336.4 SMD 1971300 -16.7889 -4.56517 -14.5613 0 -0 78.6323 PRESSURE: 1971300 -11193.3 309.185 95.2194 309.185 -12141.3 379.841 102.432 383.635 -13440.5 GPRESSURE: 1971300 779.89 266.311 87.9344 -33.6856 408.472 364.834 15.0071 292.587 -1612.22 PRESSAVG: 1971300 748.371 63.999 133.672 63.999 429.407 50.142 139.555 55.4755 -1095.76 GPRESSAVG: 1971300 739.22 66.3657 128.142 54.5661 436.189 55.8164 136.147 53.3506 -1093.82 ENERGY: 1971300 6411.2959 12272.7944 5039.5115 263.6624 -113121.1699 1027.8830 0.9675 0.0000 35194.0652 -52910.9901 308.3485 -88105.0553 -52728.8613 310.1002 -12258.3638 -141.2845 455216.8582 27.3379 27.1966 LDB: ============= START OF LOAD BALANCING ============== 16338.7 LDB: TIME 16338.7 LOAD: AVG 1.50887 MAX 1.55268 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22615 LDB: TIME 16338.7 LOAD: AVG 1.50887 MAX 1.55268 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22615 LDB: ============== END OF LOAD BALANCING =============== 16338.7 SMD 1971400 -16.5095 -4.92422 -13.9118 0 0 -147.368 PRESSURE: 1971400 -12051.7 42.6657 25.5141 42.6657 -12499.6 521.499 33.4559 531.138 -13364.8 GPRESSURE: 1971400 215.463 73.1318 228.258 38.1785 -119.985 151.394 140.738 305.539 -1236.51 PRESSAVG: 1971400 613.68 -36.1138 67.5086 -36.1138 444.968 110.728 75.6763 120.302 -1093.01 GPRESSAVG: 1971400 613.602 -34.4262 62.1979 -31.1706 448.872 102.637 86.2611 116.363 -1098.76 ENERGY: 1971400 6388.3803 12307.0041 5014.1751 238.3053 -113464.1956 1203.3761 1.0321 0.0000 35408.1600 -52903.7626 310.2243 -88311.9226 -52716.7533 309.6205 -12638.7235 -380.3439 454893.5231 -11.4550 -12.0950 SMD 1971500 -16.7974 -4.73898 -14.2809 0 0 -19.4965 PRESSURE: 1971500 -11448 2.1772 169.106 2.1772 -11547 304.132 177.878 311.441 -13274.7 GPRESSURE: 1971500 835.686 -175.486 293.844 -70.1602 886.46 137.824 186.996 250.295 -977.939 PRESSAVG: 1971500 610.526 51.7288 44.5366 51.7288 526.351 115.125 52.5955 121.345 -1064.76 GPRESSAVG: 1971500 615.619 45.6253 52.7185 50.6036 520.869 112.818 51.3806 125.499 -1056.68 ENERGY: 1971500 6383.7329 12309.3966 5051.2235 259.2637 -113569.8117 1354.6233 1.2250 0.0000 35229.3169 -52981.0299 308.6574 -88210.3468 -52792.2703 309.9389 -12089.8996 248.0688 454830.0945 24.0385 26.6020 SMD 1971600 -16.6817 -4.43694 -14.316 0 0 -7.63517 PRESSURE: 1971600 -11876 263.094 59.5941 263.094 -12207.2 339.95 68.0064 343.199 -13016.3 GPRESSURE: 1971600 695.814 11.4507 -122.095 195.089 300.308 124.414 5.87196 -179.276 -984.499 PRESSAVG: 1971600 619.83 109.492 55.0227 109.492 536.823 108.205 63.9784 117.048 -1096.09 GPRESSAVG: 1971600 614.817 107.032 49.722 116.916 541.046 111.924 47.0168 112.32 -1099.29 ENERGY: 1971600 6399.6074 12191.3824 5045.3309 264.4501 -113499.1247 1205.2482 0.9893 0.0000 35408.5728 -52983.5436 310.2279 -88392.1164 -52795.6218 310.0783 -12366.4717 3.8744 454365.9970 20.1866 18.8567 SMD 1971700 -16.7062 -4.06147 -14.2744 0 0 -22.4571 PRESSURE: 1971700 -10886.7 206.396 186.618 206.396 -11253.3 336.814 201.581 340.642 -12526.3 GPRESSURE: 1971700 1085.04 143.399 152.191 301.285 1085.08 107.696 123.266 217.329 -496.34 PRESSAVG: 1971700 633.335 120.569 49.98 120.569 446.242 102.769 63.7907 105.273 -1161 GPRESSAVG: 1971700 635.937 115.294 50.2094 120.81 429.427 102.931 74.3889 98.6603 -1157.06 ENERGY: 1971700 6354.3891 12242.4655 5013.8284 250.7450 -113593.9821 1423.5492 2.1901 0.0000 35292.6568 -53014.1580 309.2123 -88306.8148 -52832.5576 309.0948 -11555.4199 557.9249 454549.2413 -27.1397 -30.5661 SMD 1971800 -16.4106 -3.94173 -14.4814 0 -0 49.1316 PRESSURE: 1971800 -11550.3 283.994 174.408 283.994 -11702.6 -118.742 187.946 -117.694 -13318 GPRESSURE: 1971800 641.88 118.633 197.864 134.764 476.852 -30.7665 296.205 39.9064 -1226.55 PRESSAVG: 1971800 669.209 60.1006 42.621 60.1006 507.31 83.1013 58.6062 82.5863 -1121.83 GPRESSAVG: 1971800 669.236 73.9957 45.2781 55.1088 517.044 90.8272 64.8997 79.1857 -1131.9 ENERGY: 1971800 6410.4268 12219.0496 5029.5841 269.5738 -113321.1199 1296.1320 3.2253 0.0000 35186.5388 -52906.5894 308.2826 -88093.1282 -52716.0104 308.9782 -12190.2925 -35.9390 455125.9134 18.2308 18.1276 SMD 1971900 -16.4482 -4.5236 -14.3115 0 0 -10.2554 PRESSURE: 1971900 -11270 55.3749 191.15 55.3749 -11206.7 86.7906 208.316 97.0834 -13384.7 GPRESSURE: 1971900 783.723 55.7771 59.3723 -78.2962 772.41 -12.1906 307.323 80.8126 -1209.39 PRESSAVG: 1971900 719.577 78.3475 45.1387 78.3475 430.872 70.8514 60.9913 76.4946 -1212.24 GPRESSAVG: 1971900 714.494 73.6206 43.6595 83.1165 437.115 66.9404 59.9846 87.234 -1203.39 ENERGY: 1971900 6447.3174 12295.2109 5019.2830 239.1560 -113467.4188 1303.8271 2.7316 0.0000 35312.5915 -52847.3014 309.3870 -88159.8929 -52660.6754 309.6719 -11953.7887 115.5804 454639.3436 -20.5957 -17.2599 SMD 1972000 -17.2251 -4.95562 -14.1348 0 0 -71.9667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1972000 -11019 138.07 304.402 138.07 -11727 653.943 322.451 663.275 -13105.6 GPRESSURE: 1972000 1016.37 55.658 322.207 -9.90417 460.602 405.874 342.701 377.16 -1044.93 PRESSAVG: 1972000 733.022 141.616 84.1234 141.616 424.576 108.311 103.244 117.089 -1150.6 GPRESSAVG: 1972000 735.155 147.012 78.3627 134.083 420.456 100.084 90.5468 109.32 -1142.19 TIMING: 1972000 CPU: 16347.2, 0.0229645/step Wall: 16347.2, 0.0229645/step, 33.726 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1972000 6299.3047 12239.9976 5015.5000 265.5906 -113276.1575 1148.1173 2.1740 0.0000 35391.0260 -52914.4473 310.0742 -88305.4733 -52721.8863 311.2301 -11950.5166 144.0141 454211.5202 2.3333 4.4743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1972000 WRITING COORDINATES TO DCD FILE AT STEP 1972000 WRITING COORDINATES TO RESTART FILE AT STEP 1972000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1972000 FINISHED WRITING RESTART VELOCITIES SMD 1972100 -17.8157 -4.88441 -14.2191 0 0 -43.0544 PRESSURE: 1972100 -11654.3 107.242 24.5673 107.242 -12200.5 111.872 38.415 122.573 -13806.1 GPRESSURE: 1972100 357.068 113.059 -91.5834 40.1807 221.178 -86.1608 60.7181 -24.3164 -1558.93 PRESSAVG: 1972100 814.48 -42.6081 60.7671 -42.6081 485.056 83.9169 79.3788 92.1793 -1295.47 GPRESSAVG: 1972100 825.159 -39.9722 64.9873 -34.3808 485.395 88.0221 85.0894 91.3987 -1299.41 ENERGY: 1972100 6353.7980 12140.9042 4974.5152 260.9117 -113199.9536 1098.1373 1.2699 0.0000 35434.7833 -52935.6339 310.4575 -88370.4172 -52743.0234 309.3889 -12553.6414 -326.8929 454498.4993 1.3550 3.7145 SMD 1972200 -17.6982 -4.80707 -14.3237 0 0 -7.04375 PRESSURE: 1972200 -11735.2 95.4702 141.475 95.4702 -12173.8 132.793 154.142 145.049 -13718.3 GPRESSURE: 1972200 348.105 18.135 151.207 -21.3708 335.926 -173.154 -1.79025 107.596 -1566 PRESSAVG: 1972200 744.022 35.3824 37.003 35.3824 509.185 -10.0381 57.1157 -1.93426 -1175.37 GPRESSAVG: 1972200 741.027 30.0709 42.0151 36.0926 516.728 -7.50537 57.3061 9.03394 -1183.19 ENERGY: 1972200 6389.1895 12358.1359 4984.8567 257.5318 -113350.5598 1238.2966 1.3754 0.0000 35187.4062 -52933.7678 308.2902 -88121.1740 -52743.2987 310.0632 -12542.4600 -293.9904 455128.0401 25.9453 24.8533 SMD 1972300 -17.1742 -4.85016 -14.5294 0 -0 64.0574 PRESSURE: 1972300 -11646.2 60.3263 184.295 60.3263 -11222.8 46.9841 198.572 67.8852 -13353.2 GPRESSURE: 1972300 738.946 21.3222 -24.8633 -42.6937 1115.61 -252.857 121.141 -220.229 -1193.27 PRESSAVG: 1972300 749.611 20.6577 45.4888 20.6577 536.307 62.7031 61.3567 79.9577 -1330.83 GPRESSAVG: 1972300 754.993 12.5066 36.4669 20.0118 531.287 65.7193 63.5536 82.0076 -1330.35 ENERGY: 1972300 6358.1028 12337.6986 4963.9177 255.4136 -113557.0956 1440.2718 2.1987 0.0000 35272.6585 -52926.8339 309.0371 -88199.4923 -52743.1934 309.1767 -12074.0750 220.4306 455201.4543 -14.9704 -14.6891 SMD 1972400 -16.7991 -4.39514 -14.4999 0 -0 53.4691 PRESSURE: 1972400 -11417.2 191.804 174.709 191.804 -11807.7 335.249 194.104 346.267 -13534.8 GPRESSURE: 1972400 817.856 291.281 11.1878 92.9414 581.633 394.933 206.357 417.087 -1329.79 PRESSAVG: 1972400 760.958 60.9861 132.395 60.9861 585.997 108.664 146.208 126.958 -1400.9 GPRESSAVG: 1972400 756.963 69.9028 133.242 60.414 584.401 108.282 141.935 111.13 -1394.02 ENERGY: 1972400 6394.1389 12301.0560 5012.7735 242.7665 -113355.7703 1176.4379 2.4800 0.0000 35235.7732 -52990.3443 308.7139 -88226.1175 -52814.0690 309.4868 -12253.2593 23.2342 454032.7663 -17.9831 -17.5517 SMD 1972500 -16.7229 -3.79699 -14.5742 0 -0 78.9134 PRESSURE: 1972500 -11016.4 24.0301 -357.407 24.0301 -11600.3 -266.233 -336.6 -239.447 -13525.8 GPRESSURE: 1972500 1376.63 19.8602 -80.5914 -69.9541 694.173 -124.761 -220.29 -31.5218 -1212.69 PRESSAVG: 1972500 865.612 15.0578 10.627 15.0578 511.937 66.9962 32.8416 85.6134 -1435.04 GPRESSAVG: 1972500 864.498 24.1399 13.8991 12.8731 520.018 63.6137 41.7874 97.9672 -1441.64 ENERGY: 1972500 6373.7849 12324.7740 5058.4523 252.9315 -113460.6860 1318.3279 3.5886 0.0000 35208.6142 -52920.2126 308.4760 -88128.8268 -52736.9859 309.7553 -12047.4837 286.0396 453763.4473 -19.1636 -19.0421 SMD 1972600 -16.3551 -3.60531 -14.6088 0 -0 90.6173 PRESSURE: 1972600 -12198.6 37.3099 -194.628 37.3099 -12055.6 -11.8662 -179.371 6.18437 -14368.4 GPRESSURE: 1972600 421.28 160.451 -141.031 60.7772 413.535 214.788 -150.368 134.451 -1915.45 PRESSAVG: 1972600 738.576 38.8551 -0.0579218 38.8551 610.33 75.0338 16.5636 95.6325 -1276.32 GPRESSAVG: 1972600 735.828 26.1517 -1.81711 45.3567 610.343 79.0499 12.6935 89.7295 -1269.82 ENERGY: 1972600 6461.8610 12404.8632 5001.4160 238.7773 -113192.3954 1043.1568 2.1040 0.0000 35215.2722 -52824.9449 308.5343 -88040.2170 -52640.3283 309.5779 -12874.1755 -360.2116 455421.3824 24.1958 25.4502 SMD 1972700 -16.8777 -4.03232 -14.3737 0 -0 8.57768 PRESSURE: 1972700 -11945.1 142.27 -128.044 142.27 -11119.2 -44.6921 -115.01 -25.2974 -13940.2 GPRESSURE: 1972700 634.768 -18.3532 -193.533 122.027 940.226 16.4295 -63.5932 106.02 -1480.99 PRESSAVG: 1972700 766.25 82.3391 -50.1127 82.3391 647.397 183.538 -38.979 203.26 -1339.67 GPRESSAVG: 1972700 762.072 83.2831 -53.3408 76.5093 631.229 179.014 -39.8508 211.714 -1342.12 ENERGY: 1972700 6547.9174 12290.3926 5007.0565 252.0162 -113077.9913 1206.9651 1.9444 0.0000 34990.9911 -52780.7079 306.5693 -87771.6990 -52602.3603 309.3592 -12334.8512 31.3340 455540.8789 24.6582 17.0615 SMD 1972800 -16.9444 -4.83999 -14.5803 0 -0 80.0033 PRESSURE: 1972800 -10803.5 22.968 93.1751 22.968 -11196.4 132.124 102.363 153.763 -13132.1 GPRESSURE: 1972800 1470.12 -128.063 -174.503 120.409 1295.14 323.083 36.3718 145.407 -796.286 PRESSAVG: 1972800 708.595 -40.1932 33.1991 -40.1932 520.011 176.27 45.5712 197.1 -1220.45 GPRESSAVG: 1972800 715.106 -40.1947 42.5509 -31.2944 527.373 166.146 39.9189 187.117 -1230.13 ENERGY: 1972800 6336.5129 12246.4887 4962.3361 281.1308 -113308.1774 1527.4316 2.7705 0.0000 35196.6471 -52754.8597 308.3711 -87951.5068 -52570.1253 308.9758 -11710.6815 656.3236 454961.1422 2.7171 4.1160 SMD 1972900 -16.983 -5.39416 -14.1978 0 0 -53.2104 PRESSURE: 1972900 -11783.4 37.1965 311.661 37.1965 -12086.5 -22.8781 323.614 -11.0949 -12954 GPRESSURE: 1972900 278.625 -80.3746 229.07 229.872 315.202 46.816 249.888 -35.3633 -1075.3 PRESSAVG: 1972900 707.144 17.041 17.5022 17.041 596.383 168.739 28.4768 183.89 -1338.93 GPRESSAVG: 1972900 693.791 21.4945 18.1564 11.5961 600.635 183.705 28.4922 186.427 -1337.66 ENERGY: 1972900 6351.0428 12274.9659 4994.9749 262.6385 -113209.4011 1230.9470 3.8340 0.0000 35316.5215 -52774.4765 309.4214 -88090.9981 -52585.0781 309.6104 -12274.6229 -160.4894 455236.7541 -11.7999 -14.4124 SMD 1973000 -17.3656 -5.27583 -14.2643 0 0 -30.4643 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1973000 -11199.5 -134.999 176.068 -134.999 -11526.9 -71.2151 189.43 -69.9123 -12892.3 GPRESSURE: 1973000 744.874 -36.8947 184.288 -133.639 401.522 69.8703 168.352 125.125 -898.567 PRESSAVG: 1973000 667.76 5.63769 182.101 5.63769 532.066 100.855 194.218 109.111 -1224.6 GPRESSAVG: 1973000 675.637 -0.0391742 179.271 8.66385 531.574 101.107 187.8 104.526 -1227.59 TIMING: 1973000 CPU: 16370.1, 0.0229465/step Wall: 16370.1, 0.0229465/step, 33.6931 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1973000 6418.0403 12265.3877 4972.8049 263.3165 -113311.3182 1346.0253 2.6153 0.0000 35242.8312 -52800.2970 308.7758 -88043.1282 -52610.9690 310.1735 -11872.8975 82.6096 454842.6507 -8.2577 -6.7916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1973000 WRITING COORDINATES TO DCD FILE AT STEP 1973000 WRITING COORDINATES TO RESTART FILE AT STEP 1973000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1973000 FINISHED WRITING RESTART VELOCITIES SMD 1973100 -17.7367 -5.17633 -14.5236 0 -0 59.2821 PRESSURE: 1973100 -11471.8 139.997 54.9355 139.997 -12191.3 -30.6737 66.0278 -33.0348 -13067.8 GPRESSURE: 1973100 560.602 150.92 30.2149 94.4674 45.1478 -11.3436 60.7312 -44.5074 -994.145 PRESSAVG: 1973100 750.116 -7.85737 16.7037 -7.85737 489.829 92.5066 30.6932 91.4663 -1177.89 GPRESSAVG: 1973100 754.337 5.88862 12.8534 -17.0956 486.941 81.7466 35.4395 104.44 -1165.74 ENERGY: 1973100 6535.7315 12208.7086 5043.2544 244.0023 -113342.0262 1326.1848 2.2981 0.0000 35175.0766 -52806.7700 308.1821 -87981.8466 -52627.4757 309.7096 -12243.6269 -129.4652 455580.3341 20.6848 25.1779 SMD 1973200 -17.6792 -5.28605 -14.5689 0 -0 74.6705 PRESSURE: 1973200 -12093 77.2305 18.7288 77.2305 -11620.8 339.62 30.4875 337.641 -13560.2 GPRESSURE: 1973200 -21.8866 155.326 14.926 239.903 620.736 244.744 93.349 100.464 -1420.94 PRESSAVG: 1973200 596.165 -40.239 32.7915 -40.239 461.724 163.011 44.1605 159.248 -1147.92 GPRESSAVG: 1973200 599.843 -53.8784 42.4971 -33.8183 460.125 165.819 50.4513 156.245 -1147.6 ENERGY: 1973200 6550.0372 12114.7156 4979.7193 271.4404 -113189.3144 1157.3934 2.8661 0.0000 35303.2797 -52809.8626 309.3054 -88113.1423 -52628.9955 309.7282 -12424.6707 -274.0305 454628.3234 -30.0093 -29.2104 SMD 1973300 -17.1966 -4.68014 -14.846 0 -0 170.567 PRESSURE: 1973300 -11555.7 101.732 54.5483 101.732 -11928.2 -112.912 51.432 -115.258 -12797.1 GPRESSURE: 1973300 630.811 34.6555 -49.8291 73.724 695.715 -144.029 127.839 -50.9514 -806.213 PRESSAVG: 1973300 584.043 7.11332 131.553 7.11332 586.771 112.17 138.198 110.958 -1171.59 GPRESSAVG: 1973300 581.501 5.14338 126.548 -0.331977 590.499 111.919 125.917 110.415 -1170.83 ENERGY: 1973300 6399.6583 12201.4005 5072.6529 255.9107 -113306.0110 1158.4644 2.4901 0.0000 35446.6139 -52768.8201 310.5612 -88215.4341 -52577.4805 309.8739 -12093.6896 173.4376 454974.0473 -0.2595 0.3901 SMD 1973400 -16.9853 -3.74558 -14.6006 0 -0 84.9862 PRESSURE: 1973400 -11878.3 -232.302 -180.204 -232.302 -12931.7 132.283 -176.401 132.8 -13568 GPRESSURE: 1973400 528.634 102.472 -126.082 62.5908 14.8988 186.373 81.6992 107.499 -1404.85 PRESSAVG: 1973400 718.247 -53.7124 114.227 -53.7124 424.324 54.8903 112.057 51.9995 -1119.73 GPRESSAVG: 1973400 721.199 -38.1677 106.858 -43.3414 424.528 53.7619 137.787 55.1627 -1123.06 ENERGY: 1973400 6505.7002 12292.4086 5058.9752 238.8986 -112899.9405 918.0568 1.5597 0.0000 35204.8897 -52679.4518 308.4433 -87884.3414 -52490.1259 309.9213 -12792.6593 -287.1071 456157.1367 7.6131 7.5545 SMD 1973500 -16.5922 -3.43574 -14.6271 0 -0 93.8163 PRESSURE: 1973500 -11456.6 62.635 -46.3989 62.635 -11812.4 150.754 -36.9983 153.499 -13334.2 GPRESSURE: 1973500 702.691 109.023 33.5348 284.56 552.191 156.016 -88.0251 -10.7714 -1304.05 PRESSAVG: 1973500 697.56 -79.8312 76.6843 -79.8312 504.888 10.9632 85.5924 10.5889 -1087.24 GPRESSAVG: 1973500 686.855 -87.2902 80.8817 -84.4075 495.704 11.7399 73.6803 5.34976 -1088.31 ENERGY: 1973500 6462.5257 12247.6502 5039.8927 238.2769 -113223.8813 1139.1228 1.0242 0.0000 35307.9635 -52787.4253 309.3464 -88095.3888 -52598.3904 309.5230 -12201.0674 -16.3890 455937.1391 38.4017 31.4171 SMD 1973600 -16.6396 -3.49715 -14.25 0 0 -37.5095 PRESSURE: 1973600 -11439.2 -563.821 -25.7856 -563.821 -11608.1 -41.518 -23.2272 -35.7037 -13186.3 GPRESSURE: 1973600 733.882 -96.611 -4.52402 -232.985 515.805 -223.556 13.5523 -90.5163 -985.746 PRESSAVG: 1973600 715.932 -71.4167 -48.3585 -71.4167 550.02 -8.28111 -40.7559 -3.06461 -1169.74 GPRESSAVG: 1973600 720.34 -67.1144 -47.2299 -76.7447 543.106 -10.3438 -42.4491 -3.0131 -1174.2 ENERGY: 1973600 6461.7778 12326.7106 4963.5623 254.1779 -113335.7486 1248.5437 0.6474 0.0000 35234.3211 -52846.0078 308.7012 -88080.3289 -52663.1709 309.3114 -12077.8465 87.9803 455855.8377 32.0701 29.7474 SMD 1973700 -16.817 -3.62767 -14.0434 0 0 -109.635 PRESSURE: 1973700 -11046.2 -259.477 -63.3947 -259.477 -11335.2 -184.382 -51.85 -175.38 -13296.6 GPRESSURE: 1973700 842.757 8.5659 -141.645 -54.2008 794.086 -62.6706 109.543 -53.3873 -1086.7 PRESSAVG: 1973700 565.347 -62.1494 27.8614 -62.1494 595.369 14.664 35.4939 24.4959 -1248.41 GPRESSAVG: 1973700 570.154 -69.0771 31.9649 -53.9421 595.97 21.4144 31.5966 23.7535 -1244.32 ENERGY: 1973700 6446.0287 12169.7156 5034.4342 239.8780 -113488.3202 1330.3712 1.3273 0.0000 35295.7138 -52970.8513 309.2391 -88266.5650 -52789.1047 309.3480 -11892.6578 183.3824 456069.2980 -29.2306 -26.0660 SMD 1973800 -16.6314 -4.30619 -14.1624 0 0 -68.6442 PRESSURE: 1973800 -11181.6 -240.332 58.8745 -240.332 -10920.7 -233.718 69.3573 -227.592 -12787.3 GPRESSURE: 1973800 804.562 -171.598 186.536 79.9392 982.206 -163.882 229.301 -309.172 -749.764 PRESSAVG: 1973800 697.745 -132.699 44.1702 -132.699 689.156 -90.1463 55.4401 -83.7726 -1249.96 GPRESSAVG: 1973800 687.844 -127.944 44.8041 -140.085 698.26 -90.2834 56.5939 -88.3956 -1243.74 ENERGY: 1973800 6324.6662 12247.3897 4995.8985 236.2671 -113421.2093 1372.3844 1.0911 0.0000 35319.5770 -52923.9352 309.4482 -88243.5122 -52731.8469 309.8358 -11629.8795 345.6680 455784.3673 45.6475 47.4536 SMD 1973900 -16.8627 -4.80404 -14.6206 0 -0 90.1734 PRESSURE: 1973900 -11954.2 -338.401 -95.2718 -338.401 -11674.3 -310.369 -78.227 -307.17 -13849 GPRESSURE: 1973900 359.508 -252.116 -41.4193 -185.639 318.343 -121.822 75.3423 -256.013 -1584.01 PRESSAVG: 1973900 554.337 -110.977 -8.96572 -110.977 605.332 -58.5362 6.84754 -54.0952 -1269.91 GPRESSAVG: 1973900 569.235 -127.407 -10.5426 -101.027 613.887 -61.8416 9.43145 -58.1826 -1275.44 ENERGY: 1973900 6377.4952 12279.0894 5091.3125 257.5772 -113668.7720 1276.1091 1.4485 0.0000 35450.4227 -52935.3174 310.5946 -88385.7401 -52748.9931 309.0530 -12492.4921 -302.0523 455599.0738 -36.7464 -30.7730 SMD 1974000 -17.2915 -4.60521 -14.4857 0 -0 42.9715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1974000 -11734.7 247.241 53.5863 247.241 -10756.7 -593.216 69.3122 -584.217 -13420.9 GPRESSURE: 1974000 906.856 -128.999 81.0355 185.68 1429.02 -421.185 261.095 -295.587 -1199.81 PRESSAVG: 1974000 742.892 19.8879 61.7274 19.8879 640.72 -128.8 78.2973 -120.534 -1314.77 GPRESSAVG: 1974000 749.931 34.9858 64.8586 19.4145 636.837 -130.855 72.8107 -107.859 -1307.04 TIMING: 1974000 CPU: 16393.1, 0.0229561/step Wall: 16393.1, 0.0229561/step, 33.7009 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1974000 6477.4845 12275.4736 4984.5842 261.4868 -113510.1480 1202.3109 1.9434 0.0000 35400.2238 -52906.6408 310.1547 -88306.8646 -52726.0904 310.3649 -11970.7709 378.6888 455604.4264 22.9461 26.5768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1974000 WRITING COORDINATES TO DCD FILE AT STEP 1974000 WRITING COORDINATES TO RESTART FILE AT STEP 1974000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1974000 FINISHED WRITING RESTART VELOCITIES SMD 1974100 -17.6801 -4.62163 -14.5604 0 -0 68.5857 PRESSURE: 1974100 -12301.3 319.298 199.361 319.298 -12198.5 74.8919 210.464 82.3808 -13890.7 GPRESSURE: 1974100 441.165 201.595 162.664 79.2688 286.747 -64.7373 176.455 -14.3059 -1512.87 PRESSAVG: 1974100 768.31 53.2171 6.40133 53.2171 595.293 -99.9438 18.3465 -87.7549 -1270.33 GPRESSAVG: 1974100 754.502 43.7781 -7.2795 57.0877 601.57 -89.3137 38.4225 -89.9449 -1276.59 ENERGY: 1974100 6433.7373 12307.4190 5055.5650 237.1763 -113455.9419 1130.6446 1.3597 0.0000 35289.3134 -53000.7266 309.1830 -88290.0400 -52809.3796 309.9101 -12796.8348 -261.6546 455978.9676 31.0903 26.4940 SMD 1974200 -17.7106 -5.2132 -14.1682 0 0 -68.016 PRESSURE: 1974200 -11646.4 123.145 -82.9622 123.145 -12146.4 -255.131 -73.6979 -242.842 -13662.9 GPRESSURE: 1974200 669.374 6.64274 106.507 54.2486 364.859 -220.513 142.483 63.6138 -1478.54 PRESSAVG: 1974200 599.316 -44.0088 76.4592 -44.0088 537.048 -55.8221 87.3623 -48.4155 -1290.35 GPRESSAVG: 1974200 594.03 -36.2185 83.4262 -39.7636 530.099 -64.5592 66.3608 -51.3804 -1296.61 ENERGY: 1974200 6447.3880 12317.9351 5005.9373 240.8024 -113139.4483 1028.4995 0.8048 0.0000 35118.9550 -52979.1262 307.6904 -88098.0812 -52792.1171 308.9340 -12485.2177 -148.1040 455834.0653 -51.3281 -57.4930 SMD 1974300 -17.784 -4.90093 -14.4507 0 -0 29.7774 PRESSURE: 1974300 -11574.3 166.937 188.276 166.937 -11034.5 -278.613 191.035 -277.576 -12809.3 GPRESSURE: 1974300 572.934 156.901 286.912 -50.8808 879.614 -101.186 394.236 -100.581 -928.679 PRESSAVG: 1974300 621.522 56.4135 62.5074 56.4135 617.826 -24.4959 69.8158 -16.8543 -1197.6 GPRESSAVG: 1974300 619.44 64.8041 71.8899 47.3968 610.17 -19.899 73.8794 -23.4689 -1202.36 ENERGY: 1974300 6503.5772 12213.3712 4989.0800 249.2170 -113315.7920 1106.6450 0.9401 0.0000 35384.2783 -52868.6831 310.0150 -88252.9614 -52677.2285 309.5065 -11806.0288 174.6232 454322.6203 13.9169 9.0843 SMD 1974400 -17.8601 -4.60382 -14.707 0 -0 118.466 PRESSURE: 1974400 -11919.2 -34.4142 103.48 -34.4142 -12235.3 124.115 106.25 128.675 -13715.8 GPRESSURE: 1974400 69.0329 119.516 122.059 36.1706 -215.964 211.834 149.948 305.734 -1927.01 PRESSAVG: 1974400 614.013 -24.8748 71.4704 -24.8748 468.478 50.5056 70.2404 55.4548 -1141.34 GPRESSAVG: 1974400 612.085 -36.6952 57.6357 -28.0018 475.516 49.3601 78.5866 53.9361 -1132.48 ENERGY: 1974400 6451.0476 12284.0902 4998.1765 231.1011 -113099.8158 809.3866 0.5346 0.0000 35342.0599 -52983.4193 309.6451 -88325.4792 -52785.8217 309.5855 -12623.4196 -691.3127 455881.3399 -19.6158 -14.9610 SMD 1974500 -17.696 -4.41509 -14.5741 0 -0 71.9586 PRESSURE: 1974500 -10826.9 -90.0452 39.6423 -90.0452 -11288.6 -30.0884 37.9553 -28.1681 -13127.1 GPRESSURE: 1974500 943.451 -75.8831 6.18495 -110.388 689.017 -114.808 94.4771 -139.974 -1188.35 PRESSAVG: 1974500 661.482 10.2411 219.646 10.2411 562.465 -22.1797 220.506 -19.2455 -1100.22 GPRESSAVG: 1974500 671.098 19.8544 218.782 4.65739 563.771 -21.0485 208.444 -16.7112 -1106.52 ENERGY: 1974500 6455.4904 12262.9891 4964.1341 233.4810 -113205.4713 1082.4530 0.9350 0.0000 35147.1509 -53058.8376 307.9375 -88205.9885 -52870.4940 308.9114 -11747.5484 148.0381 455546.2927 41.2417 42.7823 SMD 1974600 -17.0064 -4.25834 -14.3491 0 0 -6.57341 PRESSURE: 1974600 -11982.9 -124.951 -24.3099 -124.951 -11183.8 380.777 -22.1679 383.142 -13531 GPRESSURE: 1974600 239.299 39.3622 71.1764 -36.3071 795.357 233.51 126.759 385.959 -1440.49 PRESSAVG: 1974600 605.441 62.2822 25.5485 62.2822 594.552 86.9688 22.4747 88.9433 -1279.3 GPRESSAVG: 1974600 608.453 63.5372 36.8709 65.7868 601.739 92.7914 19.3395 83.5017 -1272.48 ENERGY: 1974600 6392.3506 12309.3973 4981.1011 250.5742 -113341.8401 1068.0953 1.0273 0.0000 35344.5125 -52994.7818 309.6666 -88339.2943 -52815.9918 310.2547 -12232.5505 -135.2782 455308.9512 -26.4343 -20.7636 SMD 1974700 -16.436 -3.98383 -13.8422 0 0 -183.021 PRESSURE: 1974700 -11081.3 62.8084 66.8595 62.8084 -11173.2 -146.557 70.8509 -151.832 -12550 GPRESSURE: 1974700 1200.11 26.9864 -21.7782 132.755 1144.18 -133.582 83.9241 -101.529 -270.385 PRESSAVG: 1974700 659.572 -4.1631 47.2832 -4.1631 520.652 49.5263 52.5686 50.824 -1218 GPRESSAVG: 1974700 661.241 -9.62937 36.3753 -0.0919498 514.24 44.6709 64.3022 62.8318 -1214.27 ENERGY: 1974700 6503.8075 12278.3712 5018.9650 224.4134 -113675.9648 1396.1118 0.4890 0.0000 35233.4073 -53020.3997 308.6932 -88253.8070 -52838.8766 309.9221 -11601.5118 691.2992 454076.4728 -12.5908 -12.9282 SMD 1974800 -16.4944 -3.94059 -14.1961 0 0 -60.4139 PRESSURE: 1974800 -11791.9 -67.4883 -226.921 -67.4883 -12288.7 -107.981 -221.609 -111.258 -13743.9 GPRESSURE: 1974800 393.166 -125.438 36.5756 -174.004 269.644 -199.568 143.736 -93.1199 -1548.41 PRESSAVG: 1974800 720.92 -45.5003 32.791 -45.5003 627.631 -22.3906 39.7749 -26.69 -1253.22 GPRESSAVG: 1974800 723.765 -51.0451 35.4962 -54.0864 624.034 -27.1864 40.1711 -24.9717 -1253.76 ENERGY: 1974800 6431.0414 12272.4403 5003.3114 235.6382 -113275.3233 1010.2101 0.6739 0.0000 35225.9678 -53096.0404 308.6280 -88322.0082 -52908.2676 309.1549 -12608.1680 -295.2013 454823.7340 31.7777 31.3463 SMD 1974900 -17.0299 -4.14249 -14.3062 0 0 -22.5118 PRESSURE: 1974900 -11956.4 69.9156 -357.486 69.9156 -11760.3 -208.787 -353.097 -220.035 -13472.7 GPRESSURE: 1974900 401.247 105.843 -197.641 -62.885 689.805 -228.52 -158.016 5.4832 -1397.65 PRESSAVG: 1974900 563.187 -58.132 -53.8306 -58.132 656.327 -27.6394 -51.5256 -33.3602 -1273.81 GPRESSAVG: 1974900 555.918 -66.4064 -46.2551 -56.2217 652.798 -23.3707 -48.179 -32.2408 -1280.4 ENERGY: 1974900 6423.4064 12227.3325 5042.7043 235.6834 -113369.4261 1082.9808 1.9526 0.0000 35292.7738 -53062.5922 309.2133 -88355.3660 -52874.0326 308.9763 -12396.4690 -102.1999 455242.3813 -18.0973 -23.8962 SMD 1975000 -17.0295 -4.68081 -14.4971 0 -0 43.4662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1975000 -11435.3 57.3385 -298.205 57.3385 -11251.7 -627.785 -300.575 -644.4 -12874.3 GPRESSURE: 1975000 760.905 51.6075 66.4743 -33.7864 801.816 -327.738 -18.6207 -270.34 -842.459 PRESSAVG: 1975000 718.52 -69.1628 -67.6385 -69.1628 668.275 -63.199 -65.6219 -76.6745 -1369.47 GPRESSAVG: 1975000 710.324 -54.704 -70.4125 -65.8277 670.099 -64.4461 -60.1534 -78.092 -1361.84 TIMING: 1975000 CPU: 16415.9, 0.0228473/step Wall: 16415.9, 0.0228473/step, 33.5347 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1975000 6487.0059 12311.1145 4974.3052 241.1542 -113653.0098 1361.8113 2.1291 0.0000 35275.4622 -53000.0274 309.0617 -88275.4896 -52811.4677 309.4215 -11853.8087 240.0872 454537.1710 5.7761 6.1928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1975000 WRITING COORDINATES TO DCD FILE AT STEP 1975000 WRITING COORDINATES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART VELOCITIES SMD 1975100 -17.314 -4.83734 -14.2497 0 0 -42.8277 PRESSURE: 1975100 -11681.1 6.96882 -90.5762 6.96882 -11049.5 -89.3457 -86.3454 -106.576 -13453.9 GPRESSURE: 1975100 628.193 -133.37 -110.141 -142.937 556.551 186.606 37.9507 193.93 -1433.46 PRESSAVG: 1975100 582.415 -20.2403 -24.7043 -20.2403 552.435 -135.032 -24.4817 -148.905 -1197.14 GPRESSAVG: 1975100 580.436 -27.6508 -24.3817 -17.0448 558.992 -129.826 -27.182 -151.265 -1202.35 ENERGY: 1975100 6478.8469 12235.8878 5015.5572 240.7967 -113320.9304 1101.2660 0.9980 0.0000 35223.5405 -53024.0374 308.6068 -88247.5779 -52845.2558 309.2004 -12061.5282 -82.9037 455610.2058 -20.7625 -20.9735 SMD 1975200 -17.0711 -4.817 -14.1271 0 0 -85.7753 PRESSURE: 1975200 -12032 -131.856 -67.2259 -131.856 -11206.6 -448.16 -58.7537 -458.785 -13361.8 GPRESSURE: 1975200 326.917 -71.7263 111.555 9.2462 801.359 -92.5953 260.706 -134.71 -1167.25 PRESSAVG: 1975200 493.128 -83.9142 -11.4757 -83.9142 562.883 -94.1191 -4.98728 -104.636 -1086.78 GPRESSAVG: 1975200 504.342 -76.4943 -4.64108 -90.1329 561.371 -96.4577 -16.2123 -96.0879 -1091.09 ENERGY: 1975200 6470.9712 12290.5382 5014.3910 248.5505 -113462.9358 1130.6200 0.8446 0.0000 35249.3114 -53057.7088 308.8325 -88307.0202 -52869.7384 308.6834 -12200.1509 -12.9926 455066.4883 -10.2577 -8.4590 LDB: ============= START OF LOAD BALANCING ============== 16428.1 LDB: ============== END OF LOAD BALANCING =============== 16428.1 SMD 1975300 -17.0064 -4.4192 -14.1095 0 0 -92.2392 PRESSURE: 1975300 -11669.8 -341.106 83.5444 -341.106 -12149.5 -491.028 88.2801 -495.318 -13463.6 GPRESSURE: 1975300 433.473 -139.872 127.531 -122.88 516.467 -424.804 71.9055 -367.463 -1286.77 PRESSAVG: 1975300 712.503 -86.6951 24.5734 -86.6951 610.874 -132.586 30.8828 -141.743 -1226.63 GPRESSAVG: 1975300 706.37 -80.46 10.1883 -89.5875 610.871 -127.966 41.3091 -153.966 -1220.42 ENERGY: 1975300 6402.3659 12260.5351 4997.1034 255.9612 -113395.2550 1241.3505 0.8708 0.0000 35322.2104 -52914.8575 309.4712 -88237.0679 -52727.9063 310.6708 -12427.6218 -112.2753 455610.0797 32.2496 32.2732 LDB: ============= START OF LOAD BALANCING ============== 16430.4 LDB: TIME 16430.4 LOAD: AVG 1.50768 MAX 1.55809 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22355 LDB: TIME 16430.4 LOAD: AVG 1.50768 MAX 1.55809 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22355 LDB: ============== END OF LOAD BALANCING =============== 16430.4 SMD 1975400 -16.7478 -4.74044 -14.1658 0 0 -73.0363 PRESSURE: 1975400 -11444.7 -373.54 -78.7036 -373.54 -12052.1 80.7759 -79.9688 77.0022 -13726 GPRESSURE: 1975400 323.558 -250.828 1.69019 -148.826 290.837 141.476 -5.90138 -15.2649 -1436.26 PRESSAVG: 1975400 665.03 -178.03 136.808 -178.03 519.281 -93.59 138.618 -98.0587 -1205.62 GPRESSAVG: 1975400 661.189 -178.478 146.01 -171.605 525.856 -102.78 131.718 -97.6225 -1205.98 ENERGY: 1975400 6392.9767 12318.7817 5018.4308 256.3774 -113397.7851 1121.3391 0.7733 0.0000 35351.1221 -52937.9839 309.7245 -88289.1060 -52752.6236 309.8493 -12407.6152 -273.9549 455663.5330 -7.1039 -6.3124 SMD 1975500 -17.0246 -4.69159 -14.2656 0 0 -38.7005 PRESSURE: 1975500 -10910.3 -676.052 -308.523 -676.052 -11431.8 107.308 -303.205 93.7495 -12948.1 GPRESSURE: 1975500 877.132 -271.73 -142.591 -227.792 864.979 -46.8041 -266.434 0.294293 -710.952 PRESSAVG: 1975500 624.827 -124.207 206.663 -124.207 543.971 80.8764 212.101 72.4095 -1245.55 GPRESSAVG: 1975500 631.446 -132.505 203.82 -120.84 540.542 86.0934 212.956 71.6642 -1243.07 ENERGY: 1975500 6366.4600 12209.5115 5024.9888 232.6802 -113662.5913 1546.7438 0.7298 0.0000 35256.6472 -53024.8301 308.8968 -88281.4773 -52846.8628 310.1576 -11763.4075 343.7195 455829.8597 -25.5850 -23.6929 SMD 1975600 -17.4542 -4.46026 -14.5512 0 -0 60.1668 PRESSURE: 1975600 -11560.7 -152.987 471.325 -152.987 -11802.4 -19.2237 478.624 -30.0001 -13177.9 GPRESSURE: 1975600 402.295 -120.392 299.075 15.1988 482.014 -59.676 247.378 30.966 -1149.72 PRESSAVG: 1975600 628.813 -30.7841 76.6985 -30.7841 490.991 60.5881 80.8938 48.9997 -1018.42 GPRESSAVG: 1975600 631.092 -23.6522 77.1929 -35.9846 485.757 60.5804 93.8773 67.6438 -1021.82 ENERGY: 1975600 6371.8404 12350.5511 4985.8537 262.7956 -113687.1104 1345.7959 0.6456 0.0000 35252.7492 -53116.8789 308.8627 -88369.6281 -52929.8654 309.6725 -12180.3397 -88.4694 455890.5718 33.7938 31.6769 SMD 1975700 -17.4794 -4.57049 -14.6233 0 -0 84.8812 PRESSURE: 1975700 -11256.8 293.794 476.442 293.794 -12161.1 186.809 484.391 185.374 -13532.3 GPRESSURE: 1975700 631.319 155.414 315.426 203.818 235.359 -41.6305 193.219 161.482 -1602.26 PRESSAVG: 1975700 561.069 -45.929 200.449 -45.929 498.745 -8.37978 207.672 -15.08 -1111.25 GPRESSAVG: 1975700 564.747 -63.1703 200.662 -33.9955 505.093 -13.8501 196.542 -23.4701 -1110.94 ENERGY: 1975700 6338.9429 12248.9805 5012.0391 247.4259 -113461.1916 1153.2772 1.0382 0.0000 35280.3893 -53179.0986 309.1048 -88459.4879 -52986.8704 309.5262 -12316.7214 -245.1947 456382.6937 -17.1454 -13.7013 SMD 1975800 -17.166 -4.84487 -14.4109 0 -0 10.7241 PRESSURE: 1975800 -10890.1 299.769 380.351 299.769 -11794.3 -39.4576 381.375 -36.4945 -13689.6 GPRESSURE: 1975800 1137.94 112.113 246.492 212.474 619.52 54.1688 354.028 -77.0853 -1642.85 PRESSAVG: 1975800 702.826 -9.37955 77.6977 -9.37955 574.684 7.24117 81.1594 7.38598 -1263.48 GPRESSAVG: 1975800 713.305 6.66807 77.7657 -21.8125 571.017 19.5463 76.434 2.48941 -1267.13 ENERGY: 1975800 6456.7675 12244.1781 5036.5361 230.2299 -113715.0661 1280.9301 1.3430 0.0000 35283.4729 -53181.6084 309.1318 -88465.0814 -53005.0241 308.8441 -12124.6653 38.2028 456042.9301 4.6775 5.7293 SMD 1975900 -16.7441 -4.85784 -14.1016 0 0 -97.0581 PRESSURE: 1975900 -12108.4 -133.371 170.284 -133.371 -12262.6 -119.054 174.096 -123.6 -13956.1 GPRESSURE: 1975900 286.982 -57.9716 238.054 -161.115 297.286 -58.5583 36.1793 -153.958 -1923.76 PRESSAVG: 1975900 748.631 47.5674 200.89 47.5674 506.042 -115.161 202.787 -112.026 -1196.65 GPRESSAVG: 1975900 742.281 37.2763 205.29 50.9275 505.132 -118.973 213.58 -101.072 -1189.34 ENERGY: 1975900 6451.2193 12200.2710 5026.9953 238.9723 -113354.2270 1200.6140 2.2154 0.0000 35047.2591 -53186.6806 307.0623 -88233.9397 -53005.8955 309.4968 -12775.6967 -446.4955 456194.4431 19.3418 19.3568 SMD 1976000 -17.0571 -4.51849 -13.8991 0 0 -167.769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1976000 -11133.3 148.265 -211.538 148.265 -11902.3 -151.547 -205.669 -166.588 -13294.1 GPRESSURE: 1976000 1154.16 182.598 -83.1306 0.412476 767.695 -28.2288 -126.302 -66.1854 -1119.44 PRESSAVG: 1976000 684.704 38.3879 43.6944 38.3879 552.671 -97.6736 47.7406 -108.553 -1283.35 GPRESSAVG: 1976000 677.226 43.7018 49.0432 26.1075 559.604 -96.2081 37.0139 -112.432 -1288.12 TIMING: 1976000 CPU: 16438.8, 0.0228968/step Wall: 16438.8, 0.0228968/step, 33.6011 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1976000 6334.2013 12366.2110 5026.8723 239.7881 -113621.5381 1268.9792 1.8189 0.0000 35181.2084 -53202.4590 308.2359 -88383.6674 -53021.2431 308.3914 -12109.9209 267.4736 455723.0586 -15.3252 -17.0953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1976000 WRITING COORDINATES TO DCD FILE AT STEP 1976000 WRITING COORDINATES TO RESTART FILE AT STEP 1976000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1976000 FINISHED WRITING RESTART VELOCITIES SMD 1976100 -17.5228 -4.68907 -14.0074 0 0 -130.475 PRESSURE: 1976100 -11366.8 114.638 6.21728 114.638 -11405.8 -218.001 18.8623 -224.563 -13084.3 GPRESSURE: 1976100 990.786 153.155 -48.7397 17.9832 997.245 25.3998 -13.1864 -188.252 -810.951 PRESSAVG: 1976100 688.912 -6.19146 -25.6929 -6.19146 474.795 -183.635 -17.4351 -194.886 -1136.2 GPRESSAVG: 1976100 693.735 -3.59079 -23.5543 6.82465 465.469 -180.94 -19.3697 -195.223 -1136.23 ENERGY: 1976100 6383.6296 12209.5107 5019.6351 244.3031 -113484.3156 1232.3248 1.3507 0.0000 35320.0006 -53073.5611 309.4519 -88393.5617 -52885.8587 308.7114 -11952.3072 392.3599 455964.5754 9.1678 7.6591 SMD 1976200 -17.1889 -5.03013 -14.0909 0 0 -101.816 PRESSURE: 1976200 -12136.1 24.3948 -183.353 24.3948 -12281.4 -86.5892 -172.321 -89.2866 -13803.9 GPRESSURE: 1976200 229.066 -25.9618 -44.1179 -51.9731 -85.6465 -43.7188 10.9666 145.097 -1790 PRESSAVG: 1976200 593.61 82.3642 23.4476 82.3642 545.35 -252.253 34.8812 -255.835 -1169.24 GPRESSAVG: 1976200 589.456 81.0725 22.1986 76.9477 548.119 -259.651 40.2091 -256.479 -1175.5 ENERGY: 1976200 6368.0240 12174.7643 5014.1113 261.9017 -113073.7108 952.1735 0.8712 0.0000 35202.5424 -53099.3225 308.4228 -88301.8649 -52914.9096 309.0280 -12740.4899 -548.8610 457157.4200 -10.0940 -12.6429 SMD 1976300 -17.4015 -4.71672 -14.5483 0 -0 56.7446 PRESSURE: 1976300 -11192.7 -85.6096 -154.49 -85.6096 -11465.8 -163.638 -149.54 -155.54 -13418.6 GPRESSURE: 1976300 892.98 179.304 79.6916 21.273 791.53 -81.0509 103.399 -73.5768 -1322.28 PRESSAVG: 1976300 684.109 107.253 43.2996 107.253 503.004 -69.1168 50.3644 -66.8736 -1249.17 GPRESSAVG: 1976300 676.533 102.411 38.396 111.427 504.979 -72.213 61.2992 -68.664 -1243.26 ENERGY: 1976300 6409.6352 12370.1252 5043.2278 256.6134 -113791.5887 1358.2191 1.6117 0.0000 35229.6496 -53122.5067 308.6603 -88352.1564 -52935.6185 308.7721 -12025.7126 120.7426 456333.0000 -20.6861 -20.5840 SMD 1976400 -17.3584 -4.44983 -14.8964 0 -0 177.314 PRESSURE: 1976400 -11467.9 -55.8993 -279.715 -55.8993 -12220.9 -24.092 -267.552 -7.53667 -13597.4 GPRESSURE: 1976400 536.967 56.621 -19.3495 168.376 254.563 -90.419 -100.811 -28.4855 -1528.4 PRESSAVG: 1976400 773.77 -24.3572 24.7084 -24.3572 561.871 -27.378 33.405 -13.6912 -1267.19 GPRESSAVG: 1976400 776.489 -31.8238 18.63 -23.2499 554.719 -24.4835 27.9698 -20.8999 -1273.11 ENERGY: 1976400 6484.2263 12292.1533 5031.6256 264.2344 -113524.4128 1126.8370 2.0610 0.0000 35275.6500 -53047.6253 309.0633 -88323.2753 -52863.4538 309.1949 -12428.7205 -245.6234 457105.4115 22.8158 19.3670 SMD 1976500 -17.3465 -4.16789 -14.7446 0 -0 124.238 PRESSURE: 1976500 -10657 265.974 -204.169 265.974 -11683.9 -83.8916 -195.863 -70 -13624.6 GPRESSURE: 1976500 1067.94 305.164 49.3322 264.854 390.363 -83.929 -9.30545 -114.526 -1307.87 PRESSAVG: 1976500 803.644 48.4829 6.19996 48.4829 573.242 -91.6034 19.5606 -75.3092 -1404.82 GPRESSAVG: 1976500 806.061 59.7501 5.87743 44.852 567.8 -85.9133 11.1174 -69.0089 -1395.68 ENERGY: 1976500 6264.9116 12373.1509 5066.1475 254.0430 -113694.9007 1369.1424 1.2361 0.0000 35221.2539 -53145.0154 308.5867 -88366.2693 -52952.6588 309.6940 -11988.5122 50.1435 455915.8451 -9.3124 -7.2721 SMD 1976600 -17.6401 -4.2 -14.5864 0 -0 68.913 PRESSURE: 1976600 -11159.9 31.3532 -390.548 31.3532 -11461.9 64.6436 -385.455 75.8219 -13699.7 GPRESSURE: 1976600 902.984 29.6433 -138.489 69.792 600.67 125.687 -204.794 -80.2689 -1454.38 PRESSAVG: 1976600 750.599 171.394 27.4146 171.394 491.458 0.984875 40.351 6.15074 -1250.87 GPRESSAVG: 1976600 754.693 161.98 27.6331 168.298 493.274 -5.36097 46.7109 7.69472 -1245.21 ENERGY: 1976600 6317.2587 12208.3241 4991.6564 263.0733 -113464.7432 1227.0979 0.7516 0.0000 35378.3993 -53078.1818 309.9635 -88456.5811 -52891.3721 308.9229 -12107.1728 16.4263 456444.1978 -2.9360 0.9204 SMD 1976700 -17.4624 -4.36629 -14.3564 0 0 -11.341 PRESSURE: 1976700 -11636.7 362.909 -36.5442 362.909 -11227.5 -185.369 -31.2342 -175.058 -13763.6 GPRESSURE: 1976700 820.833 226.127 -77.1945 210.343 951.993 -83.6296 -90.2125 19.7523 -1366.86 PRESSAVG: 1976700 734.762 139.369 31.9931 139.369 558.481 -20.3695 37.563 -10.3226 -1332.47 GPRESSAVG: 1976700 731.57 129.077 27.3354 143.504 564.935 -23.2205 39.0413 -12.1921 -1332.11 ENERGY: 1976700 6384.9744 12214.1777 5061.5824 238.9923 -113469.9323 1329.9449 0.5697 0.0000 35142.0431 -53097.6477 307.8927 -88239.6908 -52911.0534 308.5204 -12209.2591 135.3208 455708.3203 -13.0762 -11.8675 SMD 1976800 -17.0855 -4.57075 -14.0961 0 0 -102.116 PRESSURE: 1976800 -11581.8 176.947 -104.437 176.947 -11638.3 -366.967 -98.1362 -356.651 -13485.3 GPRESSURE: 1976800 647.46 151.427 -198.175 -2.26063 748.766 -265.708 -182.283 -135.96 -1033.13 PRESSAVG: 1976800 651.368 107.138 31.8691 107.138 549.116 -106.639 38.3179 -94.8777 -1249.35 GPRESSAVG: 1976800 649.374 125.596 41.5867 99.1433 548.002 -99.9063 27.704 -97.2981 -1255.53 ENERGY: 1976800 6441.6390 12250.6900 5068.1663 241.6738 -113323.1840 1289.5855 1.2171 0.0000 34957.4074 -53072.8050 306.2751 -88030.2124 -52890.1653 308.5890 -12235.1475 121.0316 454922.6405 -16.2882 -19.3836 SMD 1976900 -16.8456 -4.57794 -13.9461 0 0 -154.57 PRESSURE: 1976900 -11241.6 112.968 -104.291 112.968 -11972 -399.176 -99.0756 -383.089 -13511.7 GPRESSURE: 1976900 776.481 30.3887 -62.1158 19.6607 251.992 -293.226 20.2672 -95.4539 -1215.57 PRESSAVG: 1976900 813.053 32.1963 4.12935 32.1963 609.455 -142.737 9.58672 -126.824 -1471.13 GPRESSAVG: 1976900 812.646 30.5089 -2.45155 36.1304 613.033 -148.844 14.6537 -122.006 -1473.67 ENERGY: 1976900 6298.2759 12332.9034 5004.7824 265.3862 -113514.9100 1322.8605 2.5541 0.0000 35234.6119 -53053.5357 308.7038 -88288.1476 -52863.8401 309.1249 -12241.7720 -62.3656 455109.8324 -16.2077 -15.9967 SMD 1977000 -16.7666 -4.48851 -13.9054 0 0 -169.049 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1977000 -11271.1 92.4672 -256.391 92.4672 -11491.9 -246.749 -249.591 -244.089 -13892.3 GPRESSURE: 1977000 405.928 13.4251 -57.4502 -28.2976 454.614 -379.92 -91.9557 53.8035 -1567.15 PRESSAVG: 1977000 725.348 134.992 115.243 134.992 594.417 -112.283 121.375 -103.5 -1344.5 GPRESSAVG: 1977000 726.418 139.237 116.914 143.176 589.684 -106.632 116.208 -112.41 -1342.17 TIMING: 1977000 CPU: 16461.7, 0.0228746/step Wall: 16461.7, 0.0228746/step, 33.5622 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1977000 6392.5363 12247.7841 5082.2472 267.8718 -113226.4241 1101.7056 0.7497 0.0000 35103.0387 -53030.4908 307.5510 -88133.5295 -52839.2361 308.8602 -12218.4001 -235.5378 456368.7919 -8.2437 -8.6895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1977000 WRITING COORDINATES TO DCD FILE AT STEP 1977000 WRITING COORDINATES TO RESTART FILE AT STEP 1977000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1977000 FINISHED WRITING RESTART VELOCITIES SMD 1977100 -16.1854 -4.74328 -13.8652 0 0 -183.346 PRESSURE: 1977100 -11257.5 64.9873 -137.035 64.9873 -11167.6 -35.892 -127.462 -38.4689 -13124.9 GPRESSURE: 1977100 795.354 79.5544 -70.4207 -27.7464 845.192 -100.899 -86.4804 -50.6393 -1051.24 PRESSAVG: 1977100 654.692 195.911 49.7428 195.911 558.098 -139.558 57.1691 -137.481 -1376.51 GPRESSAVG: 1977100 656.27 189.618 44.2947 190.409 553.172 -139.135 67.5709 -122.343 -1382.03 ENERGY: 1977100 6370.9358 12290.8785 5006.4509 247.3760 -113416.4586 1305.5241 0.8186 0.0000 35235.2429 -52959.2318 308.7093 -88194.4747 -52776.8589 309.5072 -11849.9800 196.4345 455600.7383 -54.5744 -57.5286 SMD 1977200 -16.5504 -4.53649 -13.8776 0 0 -179.396 PRESSURE: 1977200 -11361.4 408.063 122.706 408.063 -11699.7 374.025 133.099 367.599 -13132.7 GPRESSURE: 1977200 643.345 414.949 -148.115 377.421 376.776 252.903 -216.827 255.807 -971.412 PRESSAVG: 1977200 617.73 136.726 14.8244 136.726 571.773 24.697 25.608 20.0745 -1117.19 GPRESSAVG: 1977200 616.903 137.675 29.5322 129.807 574.624 10.5881 13.9255 11.3736 -1113.72 ENERGY: 1977200 6436.3142 12344.8521 4989.5047 241.8738 -113668.5294 1377.8059 0.4979 0.0000 35317.1656 -52960.5152 309.4270 -88277.6809 -52780.0211 309.3989 -12064.5661 16.2364 455884.2630 24.1033 25.9363 SMD 1977300 -17.0233 -4.59385 -13.7299 0 0 -231.036 PRESSURE: 1977300 -11054.2 49.8471 291.336 49.8471 -11472.7 71.9368 294.615 63.1043 -12945.4 GPRESSURE: 1977300 961.868 155.591 233.475 127.274 613.487 -70.7694 115.512 -95.5626 -849.894 PRESSAVG: 1977300 660.795 89.5952 152.485 89.5952 459.28 37.5018 159.813 29.6406 -1154.99 GPRESSAVG: 1977300 661.501 84.0866 150.817 89.9737 457.503 53.7719 156.177 18.0433 -1153.21 ENERGY: 1977300 6391.2499 12267.1962 5048.9622 231.2886 -113285.0340 1239.4880 0.6078 0.0000 35176.9585 -52929.2827 308.1986 -88106.2412 -52748.2326 308.7859 -11824.0695 241.8205 455661.8328 -11.6398 -11.4008 SMD 1977400 -16.9774 -4.81972 -14.5879 0 -0 66.6493 PRESSURE: 1977400 -11581 253.532 31.2745 253.532 -11930.5 215.395 28.0916 205.832 -13748.6 GPRESSURE: 1977400 472.102 190.075 65.0721 15.6883 434.126 162.971 63.6246 349.221 -1525.07 PRESSAVG: 1977400 699.95 15.773 175.555 15.773 542.862 10.3073 177.278 -0.727999 -1126.57 GPRESSAVG: 1977400 699.556 18.1591 177.544 18.9858 542.874 0.262627 184.282 11.407 -1125.57 ENERGY: 1977400 6497.0168 12297.3946 5023.6544 240.8919 -113387.0203 1208.1102 0.8924 0.0000 35244.8181 -52874.2420 308.7932 -88119.0601 -52687.0560 309.6224 -12420.0147 -206.2811 455183.7118 38.7476 38.9539 SMD 1977500 -16.9416 -4.77419 -14.3781 0 0 -6.57959 PRESSURE: 1977500 -11793.3 305.009 268.484 305.009 -12048.2 538.33 273.306 540.044 -13701.5 GPRESSURE: 1977500 484.159 216.571 250.155 160.389 504.991 385.02 114.29 287.231 -1463.96 PRESSAVG: 1977500 640.839 77.1584 40.2993 77.1584 580.153 29.4229 37.9246 28.5395 -1300.63 GPRESSAVG: 1977500 645.358 81.1544 31.0264 67.1604 585.224 37.8901 37.4834 25.1939 -1301.69 ENERGY: 1977500 6410.9037 12204.6851 4983.7533 243.9875 -113589.5903 1259.8366 1.2315 0.0000 35632.5136 -52852.6790 312.1899 -88485.1926 -52673.1611 310.7531 -12514.3428 -158.2712 455687.0167 -26.5473 -23.7027 SMD 1977600 -16.8612 -4.62896 -14.2297 0 0 -58.4649 PRESSURE: 1977600 -10987 101.056 -359.475 101.056 -11697 358.102 -354.013 357.416 -13193.1 GPRESSURE: 1977600 1039.51 157.245 -100.084 62.9574 563.904 258.119 -88.4573 151.095 -1139.45 PRESSAVG: 1977600 786.736 45.1687 34.4755 45.1687 595.839 -53.0739 39.8711 -53.6224 -1271.02 GPRESSAVG: 1977600 774.009 45.1194 39.6134 55.2146 604.238 -58.5175 47.3048 -54.6208 -1280.2 ENERGY: 1977600 6361.2814 12260.8987 5030.8850 259.2718 -113299.9062 1068.5332 1.3349 0.0000 35444.8142 -52872.8869 310.5454 -88317.7012 -52688.8660 310.6002 -11959.0081 154.6549 455722.1205 37.1849 32.6810 SMD 1977700 -16.3732 -4.58839 -13.8712 0 0 -183.357 PRESSURE: 1977700 -11823.2 -263.618 -251.383 -263.618 -11807.3 219.584 -239.255 212.044 -13486.1 GPRESSURE: 1977700 484.209 12.7782 -352.766 -27.7177 602.754 140.56 -170.033 249.894 -1403.29 PRESSAVG: 1977700 720.388 65.7978 161.503 65.7978 494.512 -39.7404 169.819 -43.7574 -1215.59 GPRESSAVG: 1977700 720.079 68.6115 155.205 76.4714 481.767 -39.1795 164.205 -54.4387 -1208.51 ENERGY: 1977700 6498.0295 12229.5638 5048.0078 246.8018 -113120.7807 1117.3821 1.5819 0.0000 35091.3119 -52888.1020 307.4483 -87979.4139 -52702.4084 309.8019 -12372.1900 -105.4431 455597.6837 -0.2314 -2.2214 SMD 1977800 -16.2048 -4.27231 -14.0586 0 0 -118.615 PRESSURE: 1977800 -10844.4 -14.3142 -25.1988 -14.3142 -11813.2 110.67 -25.6379 104.334 -13052.1 GPRESSURE: 1977800 1060.36 107.934 78.1156 77.2674 293.449 148.812 -16.1867 131.637 -1211.24 PRESSAVG: 1977800 793.616 59.5182 -8.90005 59.5182 593.305 69.3944 -4.35986 61.3834 -1376.09 GPRESSAVG: 1977800 803.559 58.4237 0.258601 54.1967 598.543 72.2091 2.54079 62.0183 -1380.7 ENERGY: 1977800 6317.7172 12333.3904 5020.4034 250.8950 -113176.4502 1109.3429 1.4112 0.0000 35214.7236 -52928.5664 308.5295 -88143.2901 -52742.2600 309.4816 -11903.2650 47.5219 455495.4079 3.6114 7.1331 SMD 1977900 -16.2409 -4.18842 -14.309 0 0 -31.9478 PRESSURE: 1977900 -11298.8 110.874 -74.8434 110.874 -11582.3 105.28 -76.0846 100.708 -13504.6 GPRESSURE: 1977900 779.391 138.858 4.54377 255.216 715.351 233.913 -14.6892 54.8917 -1140.5 PRESSAVG: 1977900 772.284 43.844 133.145 43.844 531.983 109.059 131.382 103.558 -1388.16 GPRESSAVG: 1977900 771.841 39.3403 120.374 33.9627 529.557 112.842 131.731 105.038 -1385 ENERGY: 1977900 6256.8662 12340.0731 5026.3051 260.4297 -113653.0135 1288.3491 2.7284 0.0000 35528.3134 -52949.9486 311.2770 -88478.2620 -52760.1823 310.2752 -12128.5688 118.0799 454171.7977 -27.9633 -27.8658 SMD 1978000 -16.61 -4.31025 -14.54 0 -0 47.9526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1978000 -11528.3 -232.602 142.128 -232.602 -11882.9 587.409 142.134 592.393 -13570.9 GPRESSURE: 1978000 772.29 -131.476 287.099 -321.358 628.366 178.827 343.98 398.819 -956.167 PRESSAVG: 1978000 854.781 -27.1778 31.3794 -27.1778 524.221 153.499 31.7121 151.521 -1330.88 GPRESSAVG: 1978000 858.289 -28.3239 41.5781 -15.243 527.393 140.964 19.3504 161.636 -1326.85 TIMING: 1978000 CPU: 16484.6, 0.0229547/step Wall: 16484.6, 0.0229547/step, 33.6732 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1978000 6401.3032 12180.6160 5068.3525 233.7799 -113570.9827 1325.2271 2.2772 0.0000 35419.5632 -52939.8635 310.3242 -88359.4267 -52750.3078 310.5877 -12327.3699 148.1629 455274.7527 16.0408 19.6089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1978000 WRITING COORDINATES TO DCD FILE AT STEP 1978000 WRITING COORDINATES TO RESTART FILE AT STEP 1978000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1978000 FINISHED WRITING RESTART VELOCITIES SMD 1978100 -16.8994 -4.4773 -14.3781 0 0 -8.63906 PRESSURE: 1978100 -11609.8 30.6416 74.2614 30.6416 -11217.5 570.894 64.9372 571.05 -13817.1 GPRESSURE: 1978100 634.34 -74.0846 111.145 -82.2436 773.613 326.599 159.056 330.674 -1295.39 PRESSAVG: 1978100 788.432 -3.70139 98.3682 -3.70139 421.06 243.015 95.3362 247.357 -1213.78 GPRESSAVG: 1978100 788.806 6.90051 92.9606 -13.3326 413.569 251.168 108.02 236.931 -1214.48 ENERGY: 1978100 6470.8694 12239.5620 4961.6155 242.3998 -113579.2340 1220.6649 3.0089 0.0000 35435.7835 -53005.3300 310.4663 -88441.1135 -52822.9205 309.8106 -12214.8103 37.5207 455722.7985 -1.4308 -4.0362 SMD 1978200 -16.8509 -4.69634 -14.0505 0 0 -122.817 PRESSURE: 1978200 -12027.1 45.3287 324.885 45.3287 -12245.4 435.928 312.316 429.528 -14097.2 GPRESSURE: 1978200 251.871 -84.886 163.25 -20.2974 -156.532 345.764 290.222 458.471 -1876.9 PRESSAVG: 1978200 724.24 65.5256 72.3485 65.5256 494.082 172.073 59.7583 169.004 -1173.73 GPRESSAVG: 1978200 720.676 60.4016 80.3986 65.9139 494.533 165.561 46.9194 173.385 -1181.71 ENERGY: 1978200 6464.9379 12273.0599 5064.1613 243.1026 -113262.3526 966.6843 4.3144 0.0000 35256.5122 -52989.5801 308.8956 -88246.0923 -52796.7916 309.7434 -12789.9143 -593.8524 455228.1348 14.8637 11.1651 SMD 1978300 -16.7278 -4.52664 -14.1483 0 0 -89.183 PRESSURE: 1978300 -11922.2 319.932 290.388 319.932 -11687.9 281.55 289.083 279.124 -13945.2 GPRESSURE: 1978300 472.569 224.773 233.715 159.701 569.941 235.476 238.05 244.118 -1608.45 PRESSAVG: 1978300 808.178 7.59251 90.3976 7.59251 424.066 197.621 83.8988 192.158 -1245.47 GPRESSAVG: 1978300 801.945 2.0133 88.295 13.443 434.935 196.458 75.6597 199.891 -1245.92 ENERGY: 1978300 6438.9264 12256.1473 5078.9162 239.8080 -113693.7814 1333.8469 3.9332 0.0000 35366.2935 -52975.9098 309.8575 -88342.2033 -52786.0217 309.9794 -12518.4177 -188.6476 455403.9774 -4.4090 -3.0129 SMD 1978400 -16.8553 -4.22877 -13.8394 0 0 -196.846 PRESSURE: 1978400 -11266.3 305.264 173.606 305.264 -11242.5 652.195 176.474 648.556 -13332.3 GPRESSURE: 1978400 911.253 16.4433 245.999 243.957 788.839 423.653 71.0254 447.041 -1246.88 PRESSAVG: 1978400 915.792 -35.0712 159.604 -35.0712 522.274 165.257 160.849 162.603 -1322.22 GPRESSAVG: 1978400 916.545 -28.5089 147.761 -35.4974 511.462 161.123 173.831 155.588 -1320.38 ENERGY: 1978400 6397.3631 12329.9193 5096.5566 254.7625 -113544.1140 1342.7737 3.9309 0.0000 35208.1239 -52910.6840 308.4717 -88118.8079 -52719.5612 309.8673 -11947.0507 151.0705 454823.9356 38.6141 35.8759 SMD 1978500 -17.1146 -3.79275 -13.9527 0 0 -157.815 PRESSURE: 1978500 -11332.5 -202.032 -5.39337 -202.032 -12078.3 164.783 -4.42664 150.881 -13439.6 GPRESSURE: 1978500 726.64 -80.4753 13.5371 -206.139 314.151 -33.0723 -153.248 73.819 -1512.96 PRESSAVG: 1978500 798.727 -29.4301 -33.8706 -29.4301 500.459 213.063 -31.4243 201.887 -1343.99 GPRESSAVG: 1978500 800.616 -36.8239 -20.3998 -27.1657 506.332 214.654 -45.1963 197.336 -1345.08 ENERGY: 1978500 6507.8022 12304.1424 5027.7299 258.8067 -113549.9556 1396.9402 2.8840 0.0000 35147.6735 -52903.9767 307.9421 -88051.6502 -52731.4866 309.6353 -12283.4314 -157.3881 454662.0106 -14.9338 -12.7096 SMD 1978600 -16.8076 -4.15901 -14.3872 0 0 -7.24312 PRESSURE: 1978600 -11661.9 -226.4 53.7402 -226.4 -11489.9 638.04 49.0707 636.648 -13257.4 GPRESSURE: 1978600 637.124 -27.4075 83.0657 4.68461 739.615 242.205 72.691 321.932 -1375.57 PRESSAVG: 1978600 710.259 98.0562 15.5467 98.0562 600.202 213.763 13.486 207.139 -1260.84 GPRESSAVG: 1978600 707.898 96.7794 19.0714 98.5705 603.012 217.435 28.0017 211.349 -1251.96 ENERGY: 1978600 6384.7148 12310.6755 5028.0696 254.7250 -113544.1958 1221.2214 2.6441 0.0000 35379.7047 -52962.4408 309.9750 -88342.1455 -52773.7247 309.8289 -12136.3890 0.3899 453836.8787 16.5412 19.6487 SMD 1978700 -16.9753 -4.47745 -14.5798 0 -0 59.3416 PRESSURE: 1978700 -10862.5 14.6665 232.66 14.6665 -11717.2 792.825 222.254 802.221 -13347.9 GPRESSURE: 1978700 1045.69 57.7938 234.008 -18.5466 454.002 567.455 90.7822 390.909 -1260.22 PRESSAVG: 1978700 805.978 27.7614 -5.08108 27.7614 502.254 205.633 -13.3299 210.683 -1301.91 GPRESSAVG: 1978700 809.351 28.9682 -8.68342 22.1755 493.424 210.143 -11.7169 215.803 -1303.79 ENERGY: 1978700 6449.2166 12335.0542 4996.3033 248.2463 -113418.0471 1227.2279 2.3118 0.0000 35224.8635 -52934.8234 308.6183 -88159.6870 -52750.1623 309.5635 -11975.8710 79.8234 454450.8637 2.1077 -0.3375 SMD 1978800 -17.3773 -4.56182 -14.4639 0 -0 18.7137 PRESSURE: 1978800 -11128.5 -156.337 329.148 -156.337 -11930.5 601.34 317.95 605.578 -13298.6 GPRESSURE: 1978800 745.099 -208.577 347.584 -91.2747 535.29 291.701 156.873 383.658 -1185.12 PRESSAVG: 1978800 751.296 24.0533 80.1692 24.0533 460.827 140.529 69.5528 148.257 -1168.98 GPRESSAVG: 1978800 742.759 24.1344 72.9857 38.0586 471.729 153.133 67.4436 151.729 -1164.51 ENERGY: 1978800 6362.7156 12190.9097 4992.1885 252.5292 -113405.8154 1290.7435 2.4998 0.0000 35355.3404 -52958.8887 309.7615 -88314.2291 -52768.7249 309.6142 -12119.2014 31.7555 455172.6085 14.3806 16.6579 SMD 1978900 -17.7291 -4.79792 -14.4962 0 -0 29.6026 PRESSURE: 1978900 -11221.6 232.956 298.863 232.956 -11735.5 463.04 290.089 462.691 -13107.3 GPRESSURE: 1978900 909.922 276.863 20.824 256.479 629.137 95.8431 44.8551 229.866 -856.435 PRESSAVG: 1978900 743.763 78.3463 36.1132 78.3463 486.242 123.134 26.4178 125.973 -1167.38 GPRESSAVG: 1978900 754.114 74.3522 38.159 64.4935 482.537 110.818 26.9354 120.411 -1174.03 ENERGY: 1978900 6398.9907 12251.3373 4977.5988 245.5662 -113544.0489 1426.1824 2.0030 0.0000 35220.3524 -53022.0181 308.5788 -88242.3705 -52828.5982 308.9128 -12021.4536 227.5411 454139.3393 20.8739 20.8750 SMD 1979000 -17.6164 -4.37916 -14.7261 0 -0 109.105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1979000 -11477.9 432.761 -101.614 432.761 -12228.6 71.879 -106.102 74.9288 -13554.7 GPRESSURE: 1979000 614.647 279.652 28.6951 363.068 296.343 46.8147 -180.242 144.03 -1356.75 PRESSAVG: 1979000 719.287 72.7512 73.0983 72.7512 435.601 215.589 68.2695 221.153 -1210.58 GPRESSAVG: 1979000 721.024 81.7659 82.2328 73.391 427.365 216.646 72.658 231.586 -1208.08 TIMING: 1979000 CPU: 16507.6, 0.0229331/step Wall: 16507.6, 0.0229331/step, 33.6352 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1979000 6403.1756 12322.0291 4967.2397 246.0781 -113499.2627 1241.5658 0.8931 0.0000 35260.0996 -53058.1818 308.9271 -88318.2814 -52869.2267 309.4315 -12420.3918 -148.5872 455629.7644 -18.5630 -19.8962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1979000 WRITING COORDINATES TO DCD FILE AT STEP 1979000 WRITING COORDINATES TO RESTART FILE AT STEP 1979000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1979000 FINISHED WRITING RESTART VELOCITIES SMD 1979100 -17.3021 -3.73785 -15.0862 0 -0 233.852 PRESSURE: 1979100 -11263 148.718 -234.935 148.718 -12049.5 738.51 -239.386 745.215 -13332.4 GPRESSURE: 1979100 877.932 84.6034 -68.3549 13.5436 281.415 416.148 -124.776 521.927 -1160.82 PRESSAVG: 1979100 701.024 127.371 80.1135 127.371 496.669 349.853 74.1095 352.842 -1144.14 GPRESSAVG: 1979100 701.398 120.576 71.9028 117.794 492.928 344.915 79.5269 354.803 -1143.03 ENERGY: 1979100 6484.3294 12293.6256 4948.8825 261.2928 -113542.6265 1293.4392 0.6213 0.0000 35122.3266 -53138.1091 307.7200 -88260.4357 -52948.0052 309.8823 -12214.9836 -0.4919 454381.6225 17.8501 17.0990 SMD 1979200 -17.0969 -3.66606 -15.1807 0 -0 266.358 PRESSURE: 1979200 -11384.4 -179.368 177.903 -179.368 -12106.4 287.45 178.196 295.618 -13280.7 GPRESSURE: 1979200 894.005 95.9005 98.6335 26.3492 248.825 32.4452 269.356 140.604 -946.842 PRESSAVG: 1979200 802.479 85.353 30.9862 85.353 320.538 198.696 28.601 204.573 -1168.76 GPRESSAVG: 1979200 800.921 96.6962 29.9613 91.8095 320.923 201.071 21.2076 186.655 -1171.97 ENERGY: 1979200 6472.3662 12205.1524 5034.6639 253.2104 -113479.6675 1307.3364 1.1281 0.0000 35083.7326 -53122.0775 307.3818 -88205.8101 -52932.5421 309.0560 -12257.1532 65.3295 455121.0103 -15.2477 -16.7076 LDB: ============= START OF LOAD BALANCING ============== 16519.8 LDB: ============== END OF LOAD BALANCING =============== 16519.8 SMD 1979300 -16.9194 -4.08115 -14.9894 0 -0 199.53 PRESSURE: 1979300 -11728.4 175.51 -110.378 175.51 -11387.9 252.625 -109.055 264.863 -13718.5 GPRESSURE: 1979300 621.52 162.799 42.3373 144.889 570.183 -11.45 -110.552 4.81788 -1572.67 PRESSAVG: 1979300 733.954 -33.1628 109.93 -33.1628 455.357 162.779 110.912 174.187 -1176.52 GPRESSAVG: 1979300 728.814 -44.1023 112.022 -27.9569 461.644 161.441 111.064 183.206 -1182.14 ENERGY: 1979300 6457.0105 12349.5805 5049.1251 249.6583 -113514.3759 1225.7463 1.6541 0.0000 35010.3512 -53171.2498 306.7389 -88181.6010 -52987.6524 308.7364 -12278.2723 -126.9900 454713.0002 4.2624 2.7711 LDB: ============= START OF LOAD BALANCING ============== 16522.1 LDB: TIME 16522.1 LOAD: AVG 1.50583 MAX 1.54748 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22453 LDB: TIME 16522.1 LOAD: AVG 1.50583 MAX 1.54748 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22453 LDB: ============== END OF LOAD BALANCING =============== 16522.1 SMD 1979400 -17.3077 -4.29382 -14.3345 0 0 -28.3254 PRESSURE: 1979400 -11315.2 -485.107 192.992 -485.107 -11507 143.02 191.231 164.867 -13599 GPRESSURE: 1979400 913.869 -437.011 51.1386 -353.509 570.796 -95.6769 344.949 -91.3216 -1426.63 PRESSAVG: 1979400 898.7 -49.1815 40.9057 -49.1815 502.594 57.5811 39.2987 75.73 -1401.16 GPRESSAVG: 1979400 898.83 -39.2468 43.7698 -53.1528 504.778 60.4548 41.7299 73.6941 -1392.4 ENERGY: 1979400 6450.8002 12168.5152 4995.8429 257.4651 -113265.1148 1079.6940 2.0535 0.0000 35187.5164 -53123.2276 308.2911 -88310.7440 -52932.0168 308.4843 -12140.4071 19.3442 453855.0777 0.0454 3.7356 SMD 1979500 -17.3924 -4.62001 -13.6112 0 0 -279.926 PRESSURE: 1979500 -11134.6 296.477 161.151 296.477 -11731.6 179.082 167.782 192.999 -13200.8 GPRESSURE: 1979500 1048.68 119.631 234.163 160.098 283.758 106.372 236.414 243.542 -924.963 PRESSAVG: 1979500 811.056 69.8284 72.4741 69.8284 595.235 129.446 76.8369 143.841 -1397.79 GPRESSAVG: 1979500 821.097 70.8251 63.0485 65.9963 590.87 132.478 68.4093 138.797 -1400.32 ENERGY: 1979500 6297.2849 12264.7217 4991.0169 250.2971 -113314.9542 1139.5548 1.2519 0.0000 35238.5019 -53132.3250 308.7378 -88370.8269 -52945.3110 308.4494 -12022.3414 135.8249 454591.7712 2.8343 3.8832 SMD 1979600 -17.6303 -4.57538 -13.7825 0 0 -220.768 PRESSURE: 1979600 -11779.1 471.543 152.123 471.543 -12107.9 -182.181 150.125 -174.082 -13554.1 GPRESSURE: 1979600 510.052 174.536 196.198 297.446 261.705 -213.463 46.1732 -165.495 -1432.74 PRESSAVG: 1979600 749.986 77.4135 77.9135 77.4135 430.897 47.2869 78.7939 60.1289 -1165.25 GPRESSAVG: 1979600 752.809 63.1156 90.1991 83.4896 432.56 43.889 83.4174 68.4263 -1161.99 ENERGY: 1979600 6363.6707 12288.4879 5042.0431 229.0277 -113304.9675 1134.8167 1.8749 0.0000 35142.2263 -53102.8202 307.8943 -88245.0466 -52915.3141 309.0232 -12480.3557 -220.3281 454393.7687 5.2102 7.7919 SMD 1979700 -17.3054 -4.66693 -13.9253 0 0 -171.502 PRESSURE: 1979700 -11576.8 434.491 368.791 434.491 -12010.8 111.64 373.892 112.886 -12937.8 GPRESSURE: 1979700 851.369 118.554 342.598 188.367 379.144 -130.859 222.378 194.016 -874.679 PRESSAVG: 1979700 698.253 150.454 167.913 150.454 461.702 -21.452 169.114 -17.2183 -1162.09 GPRESSAVG: 1979700 693.168 155.888 161.894 147.273 467.483 -26.9733 171.37 -19.821 -1159.36 ENERGY: 1979700 6407.8163 12244.7408 5018.0652 245.8647 -113759.7700 1336.0316 1.7939 0.0000 35287.1507 -53218.3068 309.1641 -88505.4575 -53030.7715 309.1133 -12175.1375 118.6110 453634.6029 -0.7101 0.4304 SMD 1979800 -16.8979 -4.4916 -14.2367 0 0 -63.6932 PRESSURE: 1979800 -11835.7 144.835 48.7379 144.835 -11489.9 -149.438 59.2605 -144.238 -13078.7 GPRESSURE: 1979800 868.898 19.6466 -7.48898 111.394 994.811 -204.241 305.07 -199.149 -1110.87 PRESSAVG: 1979800 646.433 68.4075 88.6851 68.4075 506.296 39.8044 94.674 38.1701 -1077.35 GPRESSAVG: 1979800 647.755 79.3186 90.0967 63.1135 498.952 45.1183 89.692 38.3665 -1084.4 ENERGY: 1979800 6336.0526 12148.9590 5017.5366 273.1394 -113497.9280 1270.1590 3.1074 0.0000 35229.0395 -53219.9345 308.6549 -88448.9740 -53036.2677 309.1336 -12134.7740 250.9463 454252.8512 25.1252 20.7683 SMD 1979900 -16.9457 -4.33993 -14.2637 0 0 -54.6497 PRESSURE: 1979900 -11760.2 235.811 19.4705 235.811 -12115.4 -176.754 21.903 -170.434 -13576.9 GPRESSURE: 1979900 658.853 129.534 249.152 117.832 304.2 -99.4492 218.987 -101.089 -1427.68 PRESSAVG: 1979900 714.851 66.3323 69.9504 66.3323 528.229 -22.3454 76.4627 -15.9715 -1221.99 GPRESSAVG: 1979900 717.718 62.9647 72.072 77.1249 530.313 -28.8103 88.2282 -13.8289 -1220.67 ENERGY: 1979900 6454.1669 12260.1807 5009.3140 243.2202 -113569.6287 1155.3853 3.2342 0.0000 35255.0121 -53189.1153 308.8825 -88444.1274 -53010.1092 309.0615 -12484.1699 -154.8756 454027.3131 7.0306 9.1188 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1980000 -17.1312 -4.23057 -14.1434 0 0 -96.7778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1980000 -11406.9 -50.6727 168.05 -50.6727 -12097.4 -151.241 174.091 -150.554 -13367.7 GPRESSURE: 1980000 792.459 219.387 313.306 -53.7519 543.296 42.1627 169.4 -167.782 -1215.16 PRESSAVG: 1980000 619.842 36.6683 -3.7489 36.6683 507.276 -55.7143 0.945803 -52.5114 -1219.71 GPRESSAVG: 1980000 611.702 35.4686 -1.29181 37.8649 507.8 -46.4089 -5.61412 -54.2116 -1226.29 TIMING: 1980000 CPU: 16530.5, 0.0229705/step Wall: 16530.5, 0.0229705/step, 33.6836 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980000 6554.2368 12271.2492 5048.0547 248.0110 -113399.3108 1139.4021 2.7615 0.0000 35012.8531 -53122.7423 306.7608 -88135.5954 -52941.3376 308.7270 -12290.6370 40.1975 454616.3000 -30.8627 -35.5964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1980000 WRITING COORDINATES TO DCD FILE AT STEP 1980000 WRITING COORDINATES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART VELOCITIES SMD 1980100 -17.193 -4.03506 -14.1824 0 0 -83.576 PRESSURE: 1980100 -12159.8 -150.313 -53.8277 -150.313 -12365 -480.898 -53.1374 -482.484 -14194.3 GPRESSURE: 1980100 398.877 -48.3943 249.748 38.6193 158.986 -355.151 130.263 -280.503 -1710.78 PRESSAVG: 1980100 703.875 44.4002 175.584 44.4002 531.524 -84.7537 177.006 -84.4856 -1187.41 GPRESSAVG: 1980100 700.062 43.4523 165.043 47.8961 528.95 -93.4865 179.508 -74.3244 -1177.21 ENERGY: 1980100 6428.5982 12277.8926 5093.9501 268.0285 -113406.5886 1126.5995 3.1805 0.0000 35132.5676 -53075.7716 307.8097 -88208.3391 -52883.5666 309.0986 -12906.3657 -384.3061 455005.9004 15.9963 17.2665 SMD 1980200 -16.8417 -4.31652 -14.0561 0 0 -127.798 PRESSURE: 1980200 -11499.9 -85.768 51.2404 -85.768 -11368.7 -431.085 52.4063 -427.75 -12779.7 GPRESSURE: 1980200 834.105 -92.0793 311.809 -62.5139 683.524 -257.849 172.078 -308.221 -583.129 PRESSAVG: 1980200 626.738 212.245 96.1285 212.245 496.571 -14.0202 98.727 -12.9298 -1214.13 GPRESSAVG: 1980200 632.561 214.436 99.4743 197.616 498.05 -6.71554 91.6146 -13.296 -1215.05 ENERGY: 1980200 6346.1325 12263.2176 5126.2119 254.2205 -113461.9584 1280.0889 2.9283 0.0000 35112.8489 -53076.3098 307.6369 -88189.1587 -52892.0963 308.5121 -11882.7766 311.4998 454661.9308 -30.2721 -28.1467 SMD 1980300 -16.7262 -4.9155 -14.0371 0 0 -134.761 PRESSURE: 1980300 -11543 -155.553 95.5482 -155.553 -11519.5 -110.325 92.3898 -104.903 -12956.6 GPRESSURE: 1980300 751.838 -160.792 32.899 -76.9445 503.12 -65.1184 57.1623 -92.3721 -818.757 PRESSAVG: 1980300 603.111 49.1324 85.6431 49.1324 514.771 9.12652 87.5767 10.7313 -1141.21 GPRESSAVG: 1980300 597.696 48.5635 81.4023 63.5475 506.494 4.48746 88.6709 7.01026 -1147.04 ENERGY: 1980300 6473.6459 12127.6113 5057.0309 255.3276 -113471.8681 1288.1934 1.6571 0.0000 35251.4513 -53016.9506 308.8513 -88268.4019 -52828.5018 308.9934 -12006.3557 145.4007 454390.2218 -7.7755 -14.2836 SMD 1980400 -16.8458 -4.95597 -13.995 0 0 -149.712 PRESSURE: 1980400 -11629.9 -63.9108 129.907 -63.9108 -11490.5 399.576 125.843 395.511 -13554.3 GPRESSURE: 1980400 731.304 -83.1378 273.82 -22.4986 475.928 173.967 151.361 297.698 -1214.88 PRESSAVG: 1980400 693.181 9.23924 79.8355 9.23924 472.019 65.4493 76.9728 68.5828 -1090.65 GPRESSAVG: 1980400 693.198 22.1607 82.5738 0.409522 478.544 72.8086 78.1078 54.3577 -1085.74 ENERGY: 1980400 6377.5388 12299.2202 5071.7762 236.2914 -113437.9350 1284.3031 1.4123 0.0000 35220.7657 -52946.6273 308.5824 -88167.3929 -52759.9223 309.5224 -12224.8953 -2.5500 455410.3886 24.8493 28.6663 SMD 1980500 -16.8248 -4.67435 -14.5722 0 -0 50.4315 PRESSURE: 1980500 -11336 -313.52 -537.843 -313.52 -11169.1 31.3196 -542.911 27.5584 -13514 GPRESSURE: 1980500 803.129 -313.859 -379.997 -180.045 810.39 -241.884 -463.131 136.118 -1249.05 PRESSAVG: 1980500 591.343 -15.0273 50.4876 -15.0273 538.43 16.0817 45.4199 11.4986 -1118.09 GPRESSAVG: 1980500 605.44 -28.8035 52.717 -12.7824 543.009 8.44018 40.7482 26.6959 -1121.43 ENERGY: 1980500 6431.2179 12316.1059 5060.1372 265.7003 -113275.8325 1131.5993 0.5107 0.0000 35156.5659 -52913.9952 308.0200 -88070.5610 -52715.8639 309.3720 -12006.3505 121.4908 456024.8336 3.8934 9.0056 SMD 1980600 -16.7136 -4.23483 -14.3555 0 0 -25.1915 PRESSURE: 1980600 -12128 91.6797 -113.806 91.6797 -11832 -39.7076 -113.749 -51.2482 -14255.2 GPRESSURE: 1980600 130.007 212.858 56.751 191.4 279.531 1.19651 2.23992 -95 -1987.24 PRESSAVG: 1980600 652.298 26.5886 -28.1226 26.5886 567.773 13.9524 -29.4915 3.32655 -1229.22 GPRESSAVG: 1980600 638.855 17.7206 -29.0118 34.5756 564.089 20.9422 -19.5392 -1.83871 -1225.06 ENERGY: 1980600 6476.9398 12320.5076 4991.3414 266.3648 -113202.4651 920.6481 1.4517 0.0000 35312.4656 -52912.7461 309.3859 -88225.2117 -52718.4826 309.0423 -12738.4061 -525.9019 456132.6444 -3.0515 -7.3728 SMD 1980700 -16.6146 -4.48671 -14.0767 0 0 -122.376 PRESSURE: 1980700 -11764.8 -253.5 -223.775 -253.5 -12064.7 -236.138 -211.455 -244.386 -13411.2 GPRESSURE: 1980700 506.153 -164.792 -145.249 -79.7154 224.917 -173.012 89.4057 5.64899 -1308.33 PRESSAVG: 1980700 661.989 102.76 20.0138 102.76 581.028 -19.1987 25.8853 -29.1455 -1275.09 GPRESSAVG: 1980700 667.038 109.534 17.4855 96.3164 579.56 -13.6105 16.7654 -37.3188 -1283.92 ENERGY: 1980700 6431.5334 12338.7697 5057.6100 238.9573 -113410.1423 1177.0301 1.6947 0.0000 35217.3497 -52947.1976 308.5525 -88164.5472 -52757.1248 309.4225 -12413.5545 -192.4195 456216.1872 -10.6903 -12.4396 SMD 1980800 -16.8858 -4.20246 -14.2367 0 0 -67.144 PRESSURE: 1980800 -11712.4 -46.4707 -277.714 -46.4707 -11601.3 79.4664 -278.949 71.8749 -12888.6 GPRESSURE: 1980800 725.945 66.0641 -122.138 6.59802 564.638 -12.035 -237.702 53.0647 -1097.04 PRESSAVG: 1980800 671.182 48.8682 -84.2015 48.8682 518.342 -38.8863 -78.0569 -44.3695 -1168.13 GPRESSAVG: 1980800 678.075 40.3617 -85.2222 51.1673 519.688 -50.2139 -76.7478 -30.3667 -1168.17 ENERGY: 1980800 6441.2636 12300.5185 5042.3041 268.6691 -113321.2892 1181.5794 1.1432 0.0000 35155.2175 -52930.5938 308.0082 -88085.8113 -52743.9455 310.0866 -12067.4482 64.5147 455604.5722 7.1319 9.8635 SMD 1980900 -16.6909 -4.05608 -14.4229 0 0 -2.82853 PRESSURE: 1980900 -11671.9 271.65 62.0767 271.65 -11655.3 -17.9797 70.3593 -11.8207 -13547.1 GPRESSURE: 1980900 804.177 365.251 -0.734421 277.772 695.548 -148.328 124.723 -2.90713 -1276.78 PRESSAVG: 1980900 581.791 24.7451 57.8901 24.7451 650.429 -4.88605 60.2666 -6.9212 -1322.65 GPRESSAVG: 1980900 581.075 36.4098 63.3754 15.7707 648.933 -1.57515 54.7907 -25.5863 -1312.9 ENERGY: 1980900 6366.0041 12231.1085 4996.8742 241.2155 -113586.4307 1274.6302 1.1388 0.0000 35497.6034 -52977.8560 311.0079 -88475.4594 -52788.9321 310.2701 -12291.4262 74.3163 454789.0446 -30.1435 -27.6302 SMD 1981000 -16.6353 -3.63888 -14.5238 0 -0 31.8833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1981000 -11603.7 -337.909 -230.348 -337.909 -11855.5 -20.9846 -224.303 -20.0658 -13190.1 GPRESSURE: 1981000 886.419 -244.376 -204.163 -59.6946 440.134 -10.935 60.3562 -90.9259 -1067.41 PRESSAVG: 1981000 627.419 27.6786 63.5909 27.6786 611.226 13.8924 68.0267 15.8289 -1225.46 GPRESSAVG: 1981000 622.561 21.028 51.0589 34.9867 617.758 7.81303 80.3023 31.0856 -1232.65 TIMING: 1981000 CPU: 16553.5, 0.0229997/step Wall: 16553.5, 0.0229997/step, 33.7201 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1981000 6491.1084 12375.5553 4985.9183 246.1089 -113282.5217 1152.4537 0.7230 0.0000 35046.6717 -52983.9825 307.0571 -88030.6542 -52804.6530 309.4573 -12216.4713 86.3807 454935.7316 4.3939 2.5562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1981000 WRITING COORDINATES TO DCD FILE AT STEP 1981000 WRITING COORDINATES TO RESTART FILE AT STEP 1981000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1981000 FINISHED WRITING RESTART VELOCITIES SMD 1981100 -16.7588 -3.76299 -14.3581 0 0 -26.034 PRESSURE: 1981100 -12557.6 -328.745 3.25406 -328.745 -11912.1 -221.054 7.32684 -221.898 -13435 GPRESSURE: 1981100 -38.55 -126.234 56.0709 -12.9512 586.401 -121.775 71.0571 -31.4327 -1438.01 PRESSAVG: 1981100 683.128 -42.8939 -27.6922 -42.8939 678.993 17.9627 -22.1886 20.1854 -1308.86 GPRESSAVG: 1981100 683.643 -37.6896 -22.5673 -35.7614 670.511 20.15 -30.2359 19.8912 -1306.51 ENERGY: 1981100 6506.3978 12257.8489 5047.8212 252.6119 -113453.1042 1109.6228 0.7098 0.0000 35296.9035 -52981.1883 309.2495 -88278.0918 -52796.0770 309.2565 -12634.8827 -296.7192 455534.7879 17.7521 15.8806 SMD 1981200 -16.7167 -3.91884 -14.2778 0 0 -54.2716 PRESSURE: 1981200 -12073.2 -26.253 36.1166 -26.253 -11963.1 -238.858 41.4231 -241.539 -13761.8 GPRESSURE: 1981200 251.811 -136.986 262.086 2.30259 376.729 -279.507 237.288 -69.3435 -1674.2 PRESSAVG: 1981200 650.58 -71.4627 54.5895 -71.4627 666.239 -34.433 58.9793 -37.3183 -1274.45 GPRESSAVG: 1981200 643.008 -79.1814 60.9022 -73.6287 673.92 -40.2697 52.9829 -25.3403 -1278.57 ENERGY: 1981200 6415.1701 12336.4390 5028.9194 260.1860 -113333.4575 1065.1041 1.1002 0.0000 35320.5726 -52905.9662 309.4569 -88226.5388 -52715.5816 310.6729 -12599.3715 -348.5538 456300.0595 14.1235 12.7850 SMD 1981300 -17.0937 -3.7268 -13.9547 0 0 -166.858 PRESSURE: 1981300 -11140.3 -697.124 62.6255 -697.124 -11737.1 104.573 69.6229 94.2606 -12982.5 GPRESSURE: 1981300 1056.04 -258.861 147.798 -358.785 651.587 -17.6416 211.78 112.328 -821.979 PRESSAVG: 1981300 597.044 -21.3647 45.7845 -21.3647 554.752 54.1425 53.9794 45.6191 -1191.34 GPRESSAVG: 1981300 597.333 -20.1995 47.0764 -35.4156 549.125 68.7704 69.9382 26.5781 -1184.08 ENERGY: 1981300 6442.0896 12333.9025 5050.0594 240.6327 -113665.6869 1465.7671 1.0431 0.0000 35202.0144 -52930.1781 308.4182 -88132.1925 -52743.4202 309.7801 -11953.3097 295.2145 455261.0872 -13.1816 -12.5401 SMD 1981400 -17.0143 -4.07485 -14.1293 0 0 -106.539 PRESSURE: 1981400 -11775.5 -189.505 341.624 -189.505 -11645.9 -100.647 350.155 -116.124 -12914.6 GPRESSURE: 1981400 491.007 107.214 163.026 -51.5763 612.987 -30.9584 91.9004 -38.3728 -1190.19 PRESSAVG: 1981400 610.059 -42.0186 53.4004 -42.0186 639.739 45.9357 61.0926 29.8787 -1177.44 GPRESSAVG: 1981400 611.654 -25.6691 50.8317 -35.3118 635.246 39.9083 52.2036 28.2205 -1178.99 ENERGY: 1981400 6376.9606 12272.7501 5004.1655 270.1195 -113640.6464 1291.0905 1.9268 0.0000 35492.8502 -52930.7832 310.9663 -88423.6334 -52740.2639 310.1429 -12111.9748 -28.7324 455364.1703 24.1202 22.6355 SMD 1981500 -17.1427 -4.51553 -14.2444 0 0 -66.9042 PRESSURE: 1981500 -10911.3 -135.534 358.767 -135.534 -11603.7 37.972 367.447 16.6189 -12613.2 GPRESSURE: 1981500 1370.05 -106.77 159.127 -10.4942 660.497 -70.9578 196.59 -75.9849 -664.422 PRESSAVG: 1981500 604.152 -117.753 173.121 -117.753 505.263 50.5777 184.735 31.8981 -1161.03 GPRESSAVG: 1981500 615.919 -133.753 170.174 -109.561 504.887 43.5515 185.728 44.0423 -1163.63 ENERGY: 1981500 6346.8961 12354.2136 5066.7539 257.0816 -113815.6244 1614.5968 2.3110 0.0000 35172.0486 -53001.7229 308.1556 -88173.7714 -52820.3705 310.7058 -11709.3814 455.3758 455210.1708 -17.2041 -14.2749 SMD 1981600 -17.5903 -4.63229 -14.2377 0 0 -69.5742 PRESSURE: 1981600 -12007.8 -21.6046 41.7669 -21.6046 -11420.9 -188.586 52.7779 -197.203 -13280.4 GPRESSURE: 1981600 290.845 -40.9911 71.7525 -45.682 526.697 -199.526 115.713 -116.147 -1379.01 PRESSAVG: 1981600 669.826 -31.4171 80.0065 -31.4171 505.008 68.403 91.891 52.4868 -1161.59 GPRESSAVG: 1981600 666.356 -32.421 85.8389 -46.4698 513.793 83.611 94.2331 47.8076 -1161.92 ENERGY: 1981600 6348.7702 12078.0371 4979.0470 232.1976 -113264.0303 1166.3359 2.3529 0.0000 35471.1620 -52986.1277 310.7763 -88457.2896 -52793.0504 309.1786 -12236.3680 -187.1554 456304.7645 4.4134 6.0767 SMD 1981700 -17.5243 -4.54404 -14.2997 0 0 -48.4014 PRESSURE: 1981700 -11902.1 -257.384 132.492 -257.384 -11214.8 329.839 138.894 326.504 -13895.5 GPRESSURE: 1981700 638.323 -172.275 213.76 -139.18 813.837 192.439 236.897 247.452 -1758.66 PRESSAVG: 1981700 722.029 18.1214 4.63411 18.1214 570.942 47.7717 12.7564 42.7652 -1256.85 GPRESSAVG: 1981700 726.817 20.0424 5.08272 24.536 570.223 42.0063 11.1615 44.3291 -1255.6 ENERGY: 1981700 6437.6304 12330.2720 5020.4836 252.0446 -113601.9893 1187.8183 2.0036 0.0000 35370.8891 -53000.8477 309.8977 -88371.7368 -52816.2702 309.4724 -12337.4746 -102.1673 455374.1953 12.0391 13.8146 SMD 1981800 -17.3417 -4.72765 -14.7176 0 -0 96.4365 PRESSURE: 1981800 -11633.5 -106.908 74.2506 -106.908 -11687.8 237.837 80.0279 231.55 -12879.8 GPRESSURE: 1981800 871.107 -134.475 88.3497 -176.133 704.995 238.05 71.484 157.068 -869.315 PRESSAVG: 1981800 715.63 76.4454 87.1946 76.4454 447.778 137.215 93.5338 129.6 -1265.89 GPRESSAVG: 1981800 707.495 69.8359 80.8601 82.6613 451.282 138.052 91.1185 133.79 -1268.33 ENERGY: 1981800 6505.2115 12228.7262 4929.3082 245.3632 -113339.3856 1070.3421 2.2041 0.0000 35453.1350 -52905.0954 310.6183 -88358.2304 -52719.8970 310.4587 -12067.0112 235.5958 456143.6891 -34.1609 -36.5185 SMD 1981900 -17.4918 -5.26259 -14.5027 0 -0 21.4185 PRESSURE: 1981900 -12397.5 291.612 102.166 291.612 -12017 -144.735 99.5116 -146.809 -13793.4 GPRESSURE: 1981900 114.032 261.612 170.743 63.0877 126.754 -165.178 77.7117 -308.57 -1631.83 PRESSAVG: 1981900 679.783 103.646 154.255 103.646 475.983 14.036 155.185 10.1159 -1144.81 GPRESSAVG: 1981900 685.546 116.742 148.704 94.4661 469.105 13.442 155.749 20.5583 -1143.94 ENERGY: 1981900 6553.4728 12297.2186 4987.4145 243.8317 -112948.0371 1019.0873 1.3558 0.0000 34994.1520 -52851.5044 306.5970 -87845.6564 -52666.6533 309.8025 -12735.9716 -463.6831 456499.3401 3.6534 3.5717 SMD 1982000 -17.624 -5.22891 -14.9003 0 -0 159.194 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1982000 -11989.6 -35.695 81.1471 -35.695 -11629.9 -71.9155 84.6288 -66.2774 -13375.4 GPRESSURE: 1982000 140.878 15.8491 288.3 -143.332 519.083 -139.771 107.253 -262.67 -1421.44 PRESSAVG: 1982000 662.223 71.7151 199.779 71.7151 512.559 93.4519 199.391 93.7482 -1083.37 GPRESSAVG: 1982000 656.445 62.3723 209.06 75.127 512.904 88.378 203.299 73.7876 -1092.03 TIMING: 1982000 CPU: 16576.4, 0.0228349/step Wall: 16576.4, 0.022835/step, 33.4722 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1982000 6367.6451 12281.2486 5000.7090 250.7411 -113276.4837 1067.8615 1.3576 0.0000 35285.2126 -53021.7082 309.1471 -88306.9208 -52831.5127 308.9259 -12331.6495 -253.8260 456591.6354 30.4716 25.7715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1982000 WRITING COORDINATES TO DCD FILE AT STEP 1982000 WRITING COORDINATES TO RESTART FILE AT STEP 1982000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1982000 FINISHED WRITING RESTART VELOCITIES SMD 1982100 -17.8774 -4.65004 -14.6884 0 -0 85.2537 PRESSURE: 1982100 -11405.6 63.5256 151.291 63.5256 -10992.2 -404.045 170.859 -406.07 -12916.2 GPRESSURE: 1982100 670.059 -92.9759 73.1849 -62.9809 895.057 -312.554 66.1312 -316.025 -1108.87 PRESSAVG: 1982100 617.803 -17.2002 123.464 -17.2002 592.907 -8.05024 129.315 -4.2819 -1232.26 GPRESSAVG: 1982100 619.087 -20.7503 111.769 -19.7137 585.025 8.34431 122.228 -1.50864 -1225.09 ENERGY: 1982100 6302.0815 12253.8745 5075.5314 235.4255 -113390.4966 1119.6700 1.8428 0.0000 35394.9982 -53007.0725 310.1090 -88402.0708 -52811.3452 309.6825 -11771.3404 152.0830 455487.2666 -7.1833 -6.9936 SMD 1982200 -17.2011 -4.90858 -14.4181 0 0 -8.98032 PRESSURE: 1982200 -10977.1 54.5223 167.089 54.5223 -10887.3 -296.416 179.669 -293.836 -13085.4 GPRESSURE: 1982200 1092.11 70.5991 179.713 122.21 692.691 -168.56 23.611 -148.056 -1003.01 PRESSAVG: 1982200 576.698 101.109 76.3238 101.109 415.704 -78.7323 86.1601 -81.26 -1089.15 GPRESSAVG: 1982200 577.954 106.453 85.2272 108.737 419.327 -87.9598 95.6514 -73.2144 -1082.76 ENERGY: 1982200 6388.5942 12377.1879 5010.4968 256.8719 -113273.6231 1160.1582 1.8841 0.0000 35127.4773 -52950.9527 307.7651 -88078.4300 -52768.7349 308.9956 -11649.9351 260.5970 456082.7319 -32.2503 -28.4916 SMD 1982300 -17.0909 -4.63203 -13.9906 0 0 -157.856 PRESSURE: 1982300 -11450.2 -51.1464 -252.954 -51.1464 -11188.3 114.223 -241.512 124.217 -13303.7 GPRESSURE: 1982300 770.051 -77.0383 -38.9874 -157.508 867.208 89.8838 -0.456548 14.786 -1155.58 PRESSAVG: 1982300 790.4 28.1462 57.6414 28.1462 470.068 16.7335 70.2217 23.2168 -1253.51 GPRESSAVG: 1982300 788.695 24.049 52.2649 21.7848 478.525 14.0851 61.1874 13.7148 -1254.43 ENERGY: 1982300 6305.2804 12162.6701 4966.6623 243.2324 -113544.4650 1351.9724 2.1141 0.0000 35426.4889 -53086.0443 310.3849 -88512.5332 -52898.9728 309.3927 -11980.7314 160.5607 456152.2175 2.3181 4.2628 SMD 1982400 -16.8711 -4.58354 -13.7685 0 0 -235.357 PRESSURE: 1982400 -11699.9 200.397 10.5984 200.397 -11768.5 101.764 21.9948 117.578 -12776.2 GPRESSURE: 1982400 643.614 279.494 68.3361 281.361 238.773 53.3886 148.76 -9.44209 -775.697 PRESSAVG: 1982400 639.803 105.789 75.4661 105.789 456.951 10.6823 87.0375 21.5938 -1187.67 GPRESSAVG: 1982400 644.999 105.111 84.5952 113.884 454.452 5.13893 96.2074 22.6334 -1189.27 ENERGY: 1982400 6411.7320 12253.2245 4996.8521 251.6578 -113661.8918 1330.8437 2.2541 0.0000 35415.0460 -53000.2817 310.2846 -88415.3277 -52810.2278 309.7987 -12081.5307 35.5633 456000.7198 -30.3041 -29.9382 SMD 1982500 -16.8493 -4.22184 -13.9215 0 0 -182.542 PRESSURE: 1982500 -11337.9 98.4024 -2.80572 98.4024 -11708 197.236 7.26862 213.531 -12873.4 GPRESSURE: 1982500 1183.73 218.024 243.292 293.177 674.55 71.5815 58.3 135.875 -908.068 PRESSAVG: 1982500 758.948 73.958 91.9267 73.958 438.676 -2.3361 105.361 13.9723 -1206.95 GPRESSAVG: 1982500 753.101 74.9189 85.7959 60.1263 448.225 5.36368 101.186 13.8991 -1207.51 ENERGY: 1982500 6430.9177 12212.2623 5094.0987 238.6647 -113635.7969 1324.7140 1.8756 0.0000 35349.6092 -52983.6546 309.7113 -88333.2638 -52801.1837 309.9439 -11973.0848 316.7375 455329.9218 -3.1092 -2.0622 SMD 1982600 -16.4735 -4.17031 -14.1974 0 0 -87.0544 PRESSURE: 1982600 -11837 95.545 83.2635 95.545 -12021.5 202.777 80.1101 214.83 -13163 GPRESSURE: 1982600 526.595 71.8118 6.34449 137.846 429.047 83.9458 43.894 -9.67009 -1312.32 PRESSAVG: 1982600 667.711 115.327 -0.21849 115.327 480.487 15.8287 2.8444 30.7174 -1043.72 GPRESSAVG: 1982600 660.592 116.643 7.23431 118.083 473.91 16.9706 2.3888 44.797 -1047.57 ENERGY: 1982600 6293.4309 12272.4787 5043.6883 261.5087 -113226.8537 1166.7227 1.3692 0.0000 35135.5929 -53052.0622 307.8362 -88187.6551 -52863.5323 309.0027 -12340.4882 -118.8934 456117.9494 34.8266 28.9785 SMD 1982700 -15.9574 -4.06556 -14.4983 0 -0 17.127 PRESSURE: 1982700 -11541.7 290.277 133.356 290.277 -11522.6 256.96 123.361 268.503 -13060.8 GPRESSURE: 1982700 837.838 285.339 154.958 212.631 635.12 -2.88341 158.533 -58.4182 -1004.72 PRESSAVG: 1982700 606.297 134.237 62.2414 134.237 562.9 106.488 56.5595 116.833 -1179.89 GPRESSAVG: 1982700 615.338 131.72 59.6559 142.306 556.591 103.576 52.1313 108.705 -1176.58 ENERGY: 1982700 6470.5734 12190.5692 5046.5311 264.9652 -113723.9001 1418.8426 1.3443 0.0000 35297.9960 -53033.0784 309.2591 -88331.0743 -52845.8731 309.0746 -12041.7125 156.0791 454662.3703 -3.5633 -1.5501 SMD 1982800 -16.4914 -3.81793 -14.997 0 -0 190.04 PRESSURE: 1982800 -11884.1 353.272 -29.5956 353.272 -11364.3 168.021 -32.5794 179.32 -13218.4 GPRESSURE: 1982800 480.572 335.553 172.222 318.762 637.601 89.4324 8.32411 245.631 -1062.9 PRESSAVG: 1982800 676.629 142.18 90.4628 142.18 550.766 104.47 85.5315 117.637 -1165.67 GPRESSAVG: 1982800 666.894 155.821 92.0936 138.069 551.12 107.286 85.4278 112.817 -1161.73 ENERGY: 1982800 6539.4294 12157.2838 5003.8707 249.3039 -113460.6335 1237.2463 1.1993 0.0000 35191.0563 -53081.2438 308.3221 -88272.3001 -52901.0702 309.8842 -12155.6280 18.4254 455159.0928 20.5743 18.7621 SMD 1982900 -16.7688 -4.1519 -15.4803 0 -0 357.562 PRESSURE: 1982900 -11424.3 -187.575 252.434 -187.575 -11554.5 393.129 250.578 397.6 -12847.3 GPRESSURE: 1982900 744.017 -12.1741 192.359 -210.405 395.826 309.661 183.785 228.537 -824.372 PRESSAVG: 1982900 658.153 76.3793 49.4293 76.3793 496.556 128.699 45.8721 139.104 -1137.68 GPRESSAVG: 1982900 657.841 73.5404 52.9943 82.692 503.464 130.797 47.9826 140.796 -1140.1 ENERGY: 1982900 6355.2898 12166.2833 5010.7703 245.8639 -113256.5026 1152.7138 0.2503 0.0000 35261.0920 -53064.2392 308.9358 -88325.3312 -52877.2462 309.8246 -11942.0328 105.1567 454428.6391 5.6757 7.0677 SMD 1983000 -16.617 -4.58377 -15.6134 0 -0 403.456 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1983000 -11505.6 102.277 363.784 102.277 -11543.1 -275.499 362.825 -283.022 -13626.9 GPRESSURE: 1983000 376.358 -21.5083 190.891 41.8066 527.356 -48.4407 360.761 -3.58617 -1439.61 PRESSAVG: 1983000 767.345 9.23038 201.452 9.23038 453.069 30.5651 197.279 27.6753 -1144.2 GPRESSAVG: 1983000 766.402 17.3287 195.243 2.79652 450.118 30.7292 197.725 28.7931 -1142.96 TIMING: 1983000 CPU: 16599.3, 0.0229229/step Wall: 16599.3, 0.0229229/step, 33.5947 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1983000 6424.5790 12285.2936 5009.0935 244.6577 -113522.0300 1208.4782 0.9836 0.0000 35248.3706 -53100.5739 308.8243 -88348.9445 -52915.3390 309.0533 -12225.2143 -178.6304 454348.2254 25.4047 24.5200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1983000 WRITING COORDINATES TO DCD FILE AT STEP 1983000 WRITING COORDINATES TO RESTART FILE AT STEP 1983000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1983000 FINISHED WRITING RESTART VELOCITIES SMD 1983100 -16.681 -4.85523 -15.2911 0 -0 291.155 PRESSURE: 1983100 -11234.2 -10.5372 -243.793 -10.5372 -11645 70.4115 -236.486 62.3777 -13414.1 GPRESSURE: 1983100 1149.45 31.8168 57.0741 -11.9099 497.187 135.785 -113.341 108.498 -1216.24 PRESSAVG: 1983100 680.239 16.3568 105.583 16.3568 538.322 -124.977 109.211 -134.008 -1213.99 GPRESSAVG: 1983100 683.689 6.8574 114.465 10.2544 544.049 -129.588 97.4968 -138.367 -1219.95 ENERGY: 1983100 6456.0566 12191.1018 4984.2516 240.9284 -113315.5145 1079.8456 1.6813 0.0000 35201.9477 -53159.7015 308.4176 -88361.6492 -52973.3998 309.2762 -12097.7614 143.4654 453844.6561 1.5248 2.5955 SMD 1983200 -16.6502 -4.47602 -14.4059 0 0 -16.7021 PRESSURE: 1983200 -11631.9 -113.506 -249.035 -113.506 -11497.1 -295.542 -238.807 -302.916 -12628.8 GPRESSURE: 1983200 969.672 -193.122 -85.0132 18.8399 698.102 -202.045 -226.525 -144.67 -400.752 PRESSAVG: 1983200 641.532 64.2463 -17.6261 64.2463 558.589 -74.8132 -8.38233 -82.8258 -1235.56 GPRESSAVG: 1983200 643.062 54.3632 -37.703 76.7349 552.146 -81.7326 12.1432 -81.0234 -1230.27 ENERGY: 1983200 6340.7680 12259.7847 5067.1984 245.3710 -113425.5013 1176.3731 1.0712 0.0000 35174.7949 -53160.1399 308.1797 -88334.9348 -52965.6237 308.9468 -11919.2316 422.3405 452664.9711 -11.8121 -11.6867 LDB: ============= START OF LOAD BALANCING ============== 16611.5 LDB: ============== END OF LOAD BALANCING =============== 16611.5 SMD 1983300 -16.5203 -4.25307 -13.6988 0 0 -262.713 PRESSURE: 1983300 -11733.8 81.9737 -81.5697 81.9737 -11756.6 -198 -74.0976 -204.114 -13055.5 GPRESSURE: 1983300 749.776 -220.728 141.148 -104.412 622.223 -188.655 -13.9748 -126.304 -967.04 PRESSAVG: 1983300 682.196 103.25 146.817 103.25 555.232 -73.2663 156.77 -82.8397 -1134.95 GPRESSAVG: 1983300 679.587 99.7197 146.526 100.959 550.928 -62.9572 153.508 -84.9673 -1132.73 ENERGY: 1983300 6452.5209 12331.2121 4995.5927 224.4361 -113743.8478 1184.1217 1.5999 0.0000 35296.8867 -53257.4776 309.2494 -88554.3644 -53082.1799 309.6195 -12181.9520 134.9865 452283.9989 34.1588 32.5948 LDB: ============= START OF LOAD BALANCING ============== 16613.8 LDB: TIME 16613.8 LOAD: AVG 1.50641 MAX 1.55141 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22369 LDB: TIME 16613.8 LOAD: AVG 1.50641 MAX 1.55141 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22369 LDB: ============== END OF LOAD BALANCING =============== 16613.8 SMD 1983400 -16.3417 -4.19938 -13.9002 0 0 -193.072 PRESSURE: 1983400 -11838.3 -339.399 -215.65 -339.399 -12230.6 -310.914 -207.215 -312.354 -13889.8 GPRESSURE: 1983400 493.881 -323.536 21.0992 -247.814 75.1778 -137.322 -126.897 33.6544 -1741.94 PRESSAVG: 1983400 753.613 -31.9907 7.17165 -31.9907 465.234 -53.3233 17.275 -56.4683 -1301.07 GPRESSAVG: 1983400 750.54 -20.8166 21.5937 -36.1421 474.299 -58.3419 11.5654 -50.6855 -1300.96 ENERGY: 1983400 6454.8822 12223.1566 4975.7102 255.1708 -113356.1364 957.7067 1.2185 0.0000 35215.6292 -53272.6621 308.5374 -88488.2913 -53085.1939 309.5839 -12652.8859 -390.9601 454085.3581 -27.4067 -25.3739 SMD 1983500 -16.8586 -3.91253 -14.5235 0 -0 23.0992 PRESSURE: 1983500 -11763.7 -68.1593 -22.731 -68.1593 -12058.7 -286.331 -14.6459 -283.296 -13286.6 GPRESSURE: 1983500 423.917 -41.253 98.6563 114.533 336.858 -124.322 -45.9591 -130.823 -1284.41 PRESSAVG: 1983500 607.517 21.8479 -14.9891 21.8479 594.452 -48.4575 -9.17811 -49.2127 -1151.25 GPRESSAVG: 1983500 615.351 19.1402 -16.7569 23.5299 587.558 -45.6679 -3.0234 -59.5685 -1151.23 ENERGY: 1983500 6444.3816 12163.3153 4993.3268 258.3803 -113577.0531 1140.4698 1.2017 0.0000 35109.4739 -53466.5037 307.6074 -88575.9776 -53277.0095 308.7746 -12369.6623 -174.5451 454312.5208 16.9079 17.2265 SMD 1983600 -17.1179 -3.9905 -14.9797 0 -0 181.226 PRESSURE: 1983600 -11563.7 -89.1893 -169.14 -89.1893 -11399.8 -120.111 -166.127 -115.4 -13225.1 GPRESSURE: 1983600 940.853 -62.6547 -66.7415 11.5879 831.35 -205.935 -97.0479 -27.0918 -912.405 PRESSAVG: 1983600 707.434 -12.6348 32.9767 -12.6348 628.523 61.3464 39.4644 66.0774 -1312.41 GPRESSAVG: 1983600 716.599 -7.2858 24.3562 -2.20222 628.11 57.7514 41.3751 75.939 -1317.01 ENERGY: 1983600 6414.3853 12309.8769 4986.2936 248.2812 -113752.4343 1342.5159 0.5961 0.0000 34934.0043 -53516.4811 306.0700 -88450.4854 -53330.9382 307.9288 -12062.8610 286.5993 453668.6637 7.8479 9.2327 SMD 1983700 -17.1633 -4.3241 -14.8155 0 -0 123.846 PRESSURE: 1983700 -11655.8 163.166 19.6648 163.166 -11481.6 71.2811 22.7575 82.316 -13960.5 GPRESSURE: 1983700 725.661 30.0612 28.5234 264.522 819.377 -223.802 -30.7967 58.6562 -1321.12 PRESSAVG: 1983700 719.059 24.8181 41.8742 24.8181 668.612 15.109 43.4047 25.1846 -1362.42 GPRESSAVG: 1983700 709.229 23.6241 46.7019 20.3471 665.182 27.8422 36.2862 14.8604 -1354.85 ENERGY: 1983700 6409.5127 12122.1863 4991.3066 248.5897 -113901.5617 1346.4541 1.0501 0.0000 35256.0100 -53526.4524 308.8912 -88782.4623 -53331.8316 307.6393 -12365.9726 74.6403 453730.6853 8.4163 6.5211 SMD 1983800 -16.9717 -4.44604 -14.3378 0 0 -42.4365 PRESSURE: 1983800 -11532.2 4.63212 -393.241 4.63212 -11711.5 72.0366 -386.383 77.6798 -13461.6 GPRESSURE: 1983800 933.008 115.211 -160.015 126.484 525.854 60.2286 -133.946 -25.9214 -1197.32 PRESSAVG: 1983800 716.81 134.244 34.5882 134.244 576.648 -6.10687 39.1347 2.17654 -1313.24 GPRESSAVG: 1983800 714.984 122.378 52.9628 127.623 571.231 -15.4508 22.7466 12.6626 -1314.78 ENERGY: 1983800 6322.2248 12229.2118 4987.9638 254.1268 -113602.8595 1332.1319 0.8796 0.0000 35038.2579 -53438.0628 306.9834 -88476.3207 -53250.3445 308.1468 -12235.1247 87.1811 454890.5833 -6.5947 -9.5215 SMD 1983900 -16.7607 -4.40543 -14.2644 0 0 -68.2816 PRESSURE: 1983900 -11260.5 64.4463 24.4493 64.4463 -12058 453.563 32.176 454.749 -13419.3 GPRESSURE: 1983900 841.934 181.023 110.171 179.476 305.176 334.588 429.296 282.298 -1369.35 PRESSAVG: 1983900 700.018 -41.4226 35.8693 -41.4226 489.404 168.786 41.2654 171.851 -1187.03 GPRESSAVG: 1983900 700.131 -34.0052 16.1285 -34.298 492.278 172.201 61.4488 163.814 -1193.87 ENERGY: 1983900 6304.5878 12274.3843 5030.0288 255.6457 -113446.3722 1045.6465 1.4097 0.0000 35174.1329 -53360.5365 308.1739 -88534.6694 -53169.2353 308.2881 -12245.9258 -74.0813 454753.2517 0.7962 -0.4867 SMD 1984000 -16.6402 -4.0486 -14.3436 0 0 -41.1459 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1984000 -11134 -172.773 -304.534 -172.773 -11895.5 175.179 -294.207 164.196 -13846.1 GPRESSURE: 1984000 676.185 8.50059 -107.224 -25.5059 195.02 42.6806 -178.641 184.172 -1710.6 PRESSAVG: 1984000 787.805 27.8178 -1.09154 27.8178 425.565 77.8974 7.8558 72.9039 -1310.55 GPRESSAVG: 1984000 791.895 32.7912 0.525008 22.7618 429.639 75.2003 5.49501 74.7329 -1309.6 TIMING: 1984000 CPU: 16622.2, 0.022905/step Wall: 16622.2, 0.022905/step, 33.5622 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1984000 6410.3924 12272.5385 5014.4546 255.3471 -113523.3941 1057.9381 1.4881 0.0000 35092.7937 -53418.4416 307.4612 -88511.2353 -53228.8860 308.4477 -12291.8916 -279.7985 454679.6111 -32.3930 -29.3569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1984000 WRITING COORDINATES TO DCD FILE AT STEP 1984000 WRITING COORDINATES TO RESTART FILE AT STEP 1984000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1984000 FINISHED WRITING RESTART VELOCITIES SMD 1984100 -16.4076 -3.86897 -14.5115 0 -0 16.8315 PRESSURE: 1984100 -10966.9 -209.974 118.012 -209.974 -11674.4 540.083 119.484 534.349 -13556.4 GPRESSURE: 1984100 1062.46 -347.841 19.1692 -227.753 324.445 320.772 18.7611 302.715 -1215.54 PRESSAVG: 1984100 820.021 -63.7481 -57.8965 -63.7481 369.781 226.127 -51.8887 217.452 -1232.39 GPRESSAVG: 1984100 820.012 -69.418 -51.7952 -63.3489 381.644 216.682 -53.5245 218.525 -1226.38 ENERGY: 1984100 6377.1093 12260.9820 5068.8113 251.1595 -113572.4852 1079.9211 2.8394 0.0000 35063.8615 -53467.8011 307.2077 -88531.6626 -53283.5913 308.1464 -12065.8898 57.1210 453568.7224 -14.1977 -8.2403 SMD 1984200 -16.9837 -4.14248 -14.415 0 0 -17.0256 PRESSURE: 1984200 -11276 -70.3899 153.028 -70.3899 -11383.3 409.46 159.741 401.234 -13552.4 GPRESSURE: 1984200 1184.27 -59.1331 0.0568656 -185.869 917.626 161.794 105.757 228.075 -1203.26 PRESSAVG: 1984200 798.191 -59.766 -75.283 -59.766 539.166 118.739 -69.4842 109.225 -1294.88 GPRESSAVG: 1984200 806.633 -59.5738 -83.4063 -59.8573 533.548 119.207 -68.9629 104.889 -1299.4 ENERGY: 1984200 6454.6934 12187.7784 5061.2245 263.4933 -113570.5682 1235.1553 2.0705 0.0000 34939.2600 -53426.8928 306.1161 -88366.1527 -53244.1900 308.5730 -12070.5754 299.5446 453356.7036 14.1585 13.5932 SMD 1984300 -17.1624 -4.58811 -14.6545 0 -0 65.8469 PRESSURE: 1984300 -11950.7 -157.342 227.447 -157.342 -11713.7 430.549 228.58 424.975 -13706.3 GPRESSURE: 1984300 577.51 -19.1303 183.606 37.2346 495.808 188.795 218.676 118.078 -1448.98 PRESSAVG: 1984300 724.003 -62.9206 -1.23145 -62.9206 608.867 91.1188 2.85954 81.4631 -1418.9 GPRESSAVG: 1984300 721.214 -61.0827 -6.45713 -50.6082 607.473 97.8089 17.7909 84.1602 -1426.14 ENERGY: 1984300 6390.4810 12195.9188 5044.9456 228.2173 -113502.5811 1066.2159 1.7469 0.0000 35121.0342 -53454.0213 307.7087 -88575.0555 -53270.1330 307.7694 -12456.8983 -125.2216 454141.1002 -28.6754 -32.4851 SMD 1984400 -17.2282 -4.73186 -14.7588 0 -0 101.7 PRESSURE: 1984400 -11908 36.4672 -41.5608 36.4672 -11645.2 249.069 -34.0377 239.304 -13352.6 GPRESSURE: 1984400 709.439 -89.9873 24.659 35.192 675.384 223.622 -56.1538 180.451 -1209.04 PRESSAVG: 1984400 642.606 57.2348 -10.2322 57.2348 580.325 19.2603 -5.39494 11.2585 -1186.46 GPRESSAVG: 1984400 644.971 48.7763 -10.3664 50.1139 571.577 14.1171 -12.3871 12.4198 -1174.23 ENERGY: 1984400 6390.3043 12240.7915 5011.2589 232.1622 -113403.3921 1120.5023 1.8867 0.0000 35024.1465 -53382.3398 306.8598 -88406.4863 -53199.8438 308.1795 -12301.9413 58.5938 454006.5409 12.1567 14.1066 SMD 1984500 -17.2044 -4.97614 -14.8829 0 -0 144.491 PRESSURE: 1984500 -11922.9 -257.571 270.275 -257.571 -12590 207.727 271.802 201.86 -13712.5 GPRESSURE: 1984500 500.828 -59.361 224.418 -31.7507 45.3019 346.453 270.909 329.221 -1557.16 PRESSAVG: 1984500 661.462 -15.2828 -29.2351 -15.2828 526.387 52.2831 -25.4645 46.6602 -1165.85 GPRESSAVG: 1984500 660.2 -8.92587 -21.1572 -22.0913 538.581 62.346 -17.5757 49.8319 -1170.13 ENERGY: 1984500 6371.5769 12161.4080 5067.2939 228.3257 -113338.9070 1039.0851 0.8624 0.0000 35003.0134 -53467.3416 306.6746 -88470.3550 -53283.0917 308.3375 -12741.8258 -337.0108 454246.8545 7.3320 9.5493 SMD 1984600 -17.4717 -4.77588 -14.1456 0 0 -112.003 PRESSURE: 1984600 -11909.8 -387.38 -357.835 -387.38 -11905.1 -152.461 -357.69 -155.071 -13135.5 GPRESSURE: 1984600 734.966 -181.973 -140.807 -136.925 750.607 119.729 -97.1283 61.3133 -908.219 PRESSAVG: 1984600 783.163 -12.9342 27.311 -12.9342 428.294 9.75674 29.2439 1.34974 -1256.93 GPRESSAVG: 1984600 777.216 -12.2336 26.1088 -25.8137 428.826 12.5431 27.6194 -4.07399 -1253.8 ENERGY: 1984600 6359.4663 12085.3424 5072.5565 232.4627 -113931.4539 1299.4052 0.6740 0.0000 35383.2855 -53498.2614 310.0063 -88881.5468 -53312.3491 307.8567 -12316.8108 192.4515 454158.7821 -15.1562 -15.9207 SMD 1984700 -17.3081 -4.5332 -14.0002 0 0 -162.85 PRESSURE: 1984700 -12142.2 -58.3859 -217.738 -58.3859 -12089.3 144.105 -212.869 144.825 -13751.9 GPRESSURE: 1984700 369.39 147.929 -52.6244 131.602 260.378 65.8208 35.4316 251.805 -1617.36 PRESSAVG: 1984700 771.154 -37.0358 -71.3279 -37.0358 445.706 31.8771 -66.8375 31.8039 -1216.24 GPRESSAVG: 1984700 763.224 -28.3378 -64.0341 -19.0623 433.229 19.7477 -74.7965 29.7033 -1226.83 ENERGY: 1984700 6358.8742 12131.5970 4992.9686 238.1332 -113533.0667 1149.4243 1.1895 0.0000 35131.6949 -53529.1851 307.8021 -88660.8800 -53341.8982 307.6556 -12661.1604 -329.1986 455349.3565 0.2075 -10.1257 SMD 1984800 -17.4115 -4.02579 -14.3031 0 0 -57.9702 PRESSURE: 1984800 -11304.8 242.713 -152.988 242.713 -11684.8 -13.5321 -145.191 -8.21864 -13453.9 GPRESSURE: 1984800 749.412 -4.70384 32.7698 163.68 590.872 37.4357 67.7469 139.842 -1254.88 PRESSAVG: 1984800 687.44 18.2696 -63.2926 18.2696 465.976 -82.5834 -59.6029 -76.793 -1125.67 GPRESSAVG: 1984800 691.13 3.69209 -69.1104 23.2227 458.957 -80.714 -57.8239 -58.349 -1110.87 ENERGY: 1984800 6350.6111 12173.1080 5070.4751 240.2518 -113662.4688 1152.9873 1.1675 0.0000 35111.6641 -53562.2038 307.6266 -88673.8679 -53378.6689 307.9841 -12147.8525 28.4695 454387.5850 9.2484 13.0722 SMD 1984900 -17.25 -3.88411 -14.6433 0 -0 59.8551 PRESSURE: 1984900 -11071.5 237.828 -168.201 237.828 -11919 61.0218 -170.425 69.1882 -13392 GPRESSURE: 1984900 895.693 107.526 29.5552 212.437 180.152 102.618 169.023 114.944 -1180.6 PRESSAVG: 1984900 824.11 151.603 31.8035 151.603 461.864 42.4121 33.2054 49.5106 -1143.76 GPRESSAVG: 1984900 820.797 155.485 31.4041 140.562 472.243 43.5889 35.6781 36.829 -1148.73 ENERGY: 1984900 6306.6214 12393.1026 5037.7929 249.6917 -113833.6122 1235.7225 1.2648 0.0000 35053.9697 -53555.4466 307.1211 -88609.4163 -53376.0137 307.7791 -12127.5128 -34.9183 453962.4725 47.4040 48.1026 SMD 1985000 -17.1549 -3.93237 -14.9917 0 -0 180.528 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1985000 -11124.5 -22.682 -214.9 -22.682 -11456.3 5.71828 -217.209 6.10523 -12909 GPRESSURE: 1985000 1080.04 17.6757 53.7156 -178.206 759.15 45.1782 -101.309 118.457 -1021.19 PRESSAVG: 1985000 710.489 167.105 -112.121 167.105 352.261 18.4879 -115.268 22.834 -1210.61 GPRESSAVG: 1985000 710.909 168.859 -107.484 172.807 361.61 24.1355 -126.752 22.2373 -1213.72 TIMING: 1985000 CPU: 16645.1, 0.0228844/step Wall: 16645.1, 0.0228844/step, 33.5257 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1985000 6248.9484 12275.6586 5022.1461 232.2010 -113568.2945 1249.1826 0.7979 0.0000 34998.8257 -53540.5341 306.6379 -88539.3598 -53360.4416 307.5969 -11829.9490 272.6668 454091.8264 -49.2879 -47.0653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1985000 WRITING COORDINATES TO DCD FILE AT STEP 1985000 WRITING COORDINATES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART VELOCITIES SMD 1985100 -16.8346 -3.7808 -15.0132 0 -0 187.651 PRESSURE: 1985100 -10887.8 -10.1423 151.441 -10.1423 -11646.9 -63.5348 156.391 -57.0493 -13762.7 GPRESSURE: 1985100 1161.29 -37.9294 373.691 65.463 555.326 -187.827 417.973 -26.7491 -1532.86 PRESSAVG: 1985100 739.583 68.0915 -30.6643 68.0915 418.494 27.1326 -30.2937 29.7479 -1127.21 GPRESSAVG: 1985100 748.018 70.7582 -35.2205 69.695 413.26 24.8058 -28.064 39.4714 -1120.96 ENERGY: 1985100 6264.2203 12187.8831 5062.7172 242.1987 -113444.0928 1093.3394 0.4518 0.0000 34992.6828 -53600.5995 306.5841 -88593.2823 -53411.5641 307.0132 -12099.1455 61.2519 454872.1295 10.2898 13.4375 SMD 1985200 -16.766 -3.59961 -14.6823 0 -0 72.3619 PRESSURE: 1985200 -11773.2 -284.45 179.819 -284.45 -11772.6 154.313 185.546 148.933 -13146.5 GPRESSURE: 1985200 618.961 -262.974 137.346 -307.874 490.918 68.7223 289.189 -100.294 -1176.77 PRESSAVG: 1985200 661.956 -25.0248 -62.6846 -25.0248 507.09 92.4854 -59.8762 92.7438 -1155.86 GPRESSAVG: 1985200 661.645 -34.4215 -63.2174 -23.7333 509.423 89.6196 -47.9973 75.1187 -1159.47 ENERGY: 1985200 6270.2078 12304.4821 5022.9800 252.9940 -113785.2019 1278.2023 0.9500 0.0000 35004.5505 -53650.8352 306.6881 -88655.3857 -53473.4415 307.9220 -12230.7840 -22.2964 454448.2519 4.3967 3.8669 SMD 1985300 -16.2893 -3.88942 -14.3452 0 0 -45.0864 PRESSURE: 1985300 -12950.2 67.371 -229.237 67.371 -12158.4 -171.745 -221.46 -165.622 -13554.7 GPRESSURE: 1985300 -75.5505 182.969 -142.101 161.518 190.041 47.6518 -339.251 -139.598 -1236.36 PRESSAVG: 1985300 554.442 106.58 64.2764 106.58 561.193 94.5585 71.2629 94.8064 -1107.97 GPRESSAVG: 1985300 551.892 113.441 65.9411 94.797 560.699 90.0485 65.7901 112.625 -1104.25 ENERGY: 1985300 6335.4560 12326.2191 5013.6870 246.4859 -113887.8348 1352.7035 0.5958 0.0000 35036.4687 -53576.2189 306.9677 -88612.6876 -53391.5899 307.8243 -12887.7681 -373.9574 454857.3111 2.5537 2.7801 SMD 1985400 -16.4347 -4.08828 -14.3265 0 0 -51.9282 PRESSURE: 1985400 -11607.3 183.3 -139.035 183.3 -11793.3 -60.8585 -146.397 -48.6466 -13427.6 GPRESSURE: 1985400 839.853 195.305 -12.8188 146.84 699.943 -67.7507 -43.0685 -4.3198 -1092.74 PRESSAVG: 1985400 595.979 21.1149 -71.7949 21.1149 505.23 -30.625 -72.0343 -20.9802 -1161.29 GPRESSAVG: 1985400 597.503 10.4757 -72.8633 26.1628 501.876 -23.431 -77.4834 -29.6785 -1168.23 ENERGY: 1985400 6367.9242 12189.2610 5051.8486 253.6710 -113754.3193 1285.0933 2.1092 0.0000 35018.7564 -53585.6556 306.8126 -88604.4120 -53402.1784 308.0764 -12276.0508 149.0188 454894.6220 -20.0281 -22.9497 SMD 1985500 -16.8757 -4.44472 -14.2878 0 0 -65.7233 PRESSURE: 1985500 -11655.1 235.464 32.9993 235.464 -11324.9 88.2853 31.9908 91.7411 -13152.7 GPRESSURE: 1985500 566.088 124.78 121.857 50.34 922.128 134.533 -16.1096 201.836 -1005.46 PRESSAVG: 1985500 604.428 -57.1121 -1.57472 -57.1121 486.617 108.821 -5.90675 115.932 -1134.79 GPRESSAVG: 1985500 602.305 -58.7263 2.7888 -55.1873 490.587 102.804 -8.71013 125.647 -1142.46 ENERGY: 1985500 6302.3973 12290.6846 5048.3324 246.9863 -113560.5424 1193.5901 2.0094 0.0000 34968.9468 -53507.5956 306.3762 -88476.5424 -53331.0600 307.6824 -12044.2514 160.9199 454473.3948 -14.5820 -16.5232 SMD 1985600 -17.1605 -4.98125 -14.4019 0 0 -26.4478 PRESSURE: 1985600 -12187.3 163.356 8.13536 163.356 -11866.3 -7.42074 6.24949 0.781 -13600.7 GPRESSURE: 1985600 245.333 100.945 139.03 58.4171 327.199 -56.4575 124.969 66.8393 -1506.63 PRESSAVG: 1985600 614.431 -85.8277 75.2116 -85.8277 559.396 -3.29037 73.8688 2.9881 -1146.63 GPRESSAVG: 1985600 613.244 -70.619 76.9019 -84.5812 554.352 -3.39596 76.6935 -4.15802 -1141.4 ENERGY: 1985600 6254.2815 12355.8009 5051.4126 267.5821 -113560.4414 1099.8952 1.3779 0.0000 34900.3988 -53629.6922 305.7756 -88530.0911 -53441.7455 307.1196 -12551.4138 -311.3660 455342.4002 9.0662 8.7317 SMD 1985700 -17.4757 -4.77777 -14.6756 0 -0 68.292 PRESSURE: 1985700 -10899.8 181.078 -558.703 181.078 -11620.3 713.049 -564.185 718.731 -14152.2 GPRESSURE: 1985700 930.56 142.752 -218.017 215.797 677.647 471.23 -237.499 573.456 -1689.55 PRESSAVG: 1985700 695.629 46.7522 -68.6524 46.7522 542.007 151.285 -73.135 160.517 -1220.3 GPRESSAVG: 1985700 692.652 58.5819 -74.5159 47.5963 546.093 158.62 -66.8822 158.648 -1218.11 ENERGY: 1985700 6311.8662 12002.6843 4989.5404 251.3179 -113826.9622 1401.0611 0.5430 0.0000 35225.6117 -53644.3377 308.6249 -88869.9494 -53458.6393 306.5744 -12224.0996 -27.1146 453648.0125 5.7777 6.8781 SMD 1985800 -17.6567 -4.47154 -14.9746 0 -0 171.817 PRESSURE: 1985800 -11098.9 299.378 -234.201 299.378 -11748 -87.7613 -236.222 -83.1089 -13262.3 GPRESSURE: 1985800 868.393 28.9448 -29.6319 166.89 689.124 -109.28 -199.356 -17.7912 -1240.74 PRESSAVG: 1985800 800.888 -18.2541 -27.1548 -18.2541 495.614 51.9031 -29.9042 60.3557 -1349 GPRESSAVG: 1985800 805.288 -32.3503 -22.2121 -18.6532 494.041 53.6716 -36.0907 52.7344 -1347.55 ENERGY: 1985800 6463.2779 12200.9835 5065.0170 244.9628 -113748.4560 1274.6377 0.8572 0.0000 34886.4389 -53612.2809 305.6533 -88498.7198 -53432.1712 307.1064 -12036.4040 105.5917 453150.3710 -17.4981 -16.0724 SMD 1985900 -16.9471 -4.1173 -15.1311 0 -0 225.856 PRESSURE: 1985900 -11054.6 4.84877 -212.26 4.84877 -11794.7 -150.503 -218.857 -149.341 -13237.6 GPRESSURE: 1985900 1305.42 -26.9305 -218.111 -183.395 738.202 -345.224 -40.6962 -171.349 -1261.17 PRESSAVG: 1985900 746.76 -53.9546 -94.6652 -53.9546 493.865 31.2934 -99.9153 37.6616 -1318.45 GPRESSAVG: 1985900 752.95 -46.5095 -100.556 -63.4366 492.712 30.6923 -85.6906 58.6148 -1318.08 ENERGY: 1985900 6384.1996 12147.7552 4970.7328 236.1624 -113575.0451 1138.5809 1.2539 0.0000 35091.9549 -53604.4054 307.4539 -88696.3604 -53419.4639 306.9363 -12028.9705 260.8157 452678.4943 -25.9407 -24.1388 SMD 1986000 -16.5309 -3.60311 -14.7199 0 -0 82.6464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1986000 -11771.6 -104.805 -51.8164 -104.805 -11920.3 25.6411 -50.86 13.4553 -13888.8 GPRESSURE: 1986000 682.027 -21.3037 120.849 18.1472 599.673 -87.2222 16.8368 113.527 -1506.99 PRESSAVG: 1986000 860.693 -14.8497 -70.5128 -14.8497 611.232 -49.1557 -74.1435 -59.6091 -1320.29 GPRESSAVG: 1986000 860.23 -20.0809 -60.3852 -9.00037 613.198 -47.2277 -87.4825 -59.7966 -1320.77 TIMING: 1986000 CPU: 16668, 0.0229047/step Wall: 16668, 0.0229047/step, 33.5491 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1986000 6365.8587 12136.7420 5062.7936 223.3732 -113729.2913 1236.7087 1.2700 0.0000 35127.2683 -53575.2766 307.7633 -88702.5450 -53386.2097 307.9111 -12526.8817 -75.0978 453661.9399 50.5455 50.8862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1986000 WRITING COORDINATES TO DCD FILE AT STEP 1986000 WRITING COORDINATES TO RESTART FILE AT STEP 1986000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1986000 FINISHED WRITING RESTART VELOCITIES SMD 1986100 -16.3018 -3.22284 -15.1922 0 -0 246.376 PRESSURE: 1986100 -11127.2 95.6644 68.5913 95.6644 -11639.2 304.458 63.9685 303.046 -13966.2 GPRESSURE: 1986100 935.883 249.715 162.433 166.202 644.567 150.816 84.6415 231.314 -1649.28 PRESSAVG: 1986100 715.109 1.73364 55.4232 1.73364 538.668 -0.606741 55.3715 -7.43926 -1278.72 GPRESSAVG: 1986100 708.574 6.77203 46.5117 10.285 530.87 -6.41296 61.8719 -15.632 -1278.52 ENERGY: 1986100 6232.9462 12184.9979 5007.3401 256.9841 -113173.1956 861.5805 1.2622 0.0000 35097.6479 -53530.4367 307.5038 -88628.0846 -53339.0892 307.6862 -12244.1973 -22.9420 454452.8462 -8.3128 -13.0252 SMD 1986200 -15.9969 -3.34906 -14.9338 0 -0 156.258 PRESSURE: 1986200 -11395.1 -379.695 115.096 -379.695 -12297.8 58.4358 120.061 67.105 -14182.9 GPRESSURE: 1986200 781.716 -224.054 202.787 -40.6831 215.396 99.7556 47.1632 119.772 -1727.67 PRESSAVG: 1986200 910.177 73.8117 128.55 73.8117 486.558 54.4316 127.887 61.8991 -1346.79 GPRESSAVG: 1986200 899.907 72.3169 129.694 70.1696 489.203 55.8525 128.879 53.8678 -1340.74 ENERGY: 1986200 6413.8950 12320.2723 4944.8672 255.0732 -113841.4640 1237.9465 1.2679 0.0000 35143.1738 -53524.9682 307.9026 -88668.1420 -53337.8111 307.5466 -12625.2820 -243.5182 453600.4564 16.6474 16.1217 SMD 1986300 -15.8527 -4.18961 -14.5633 0 -0 27.1856 PRESSURE: 1986300 -11563.8 -108.389 126.944 -108.389 -11605.8 88.8766 133.889 90.851 -13454.7 GPRESSURE: 1986300 642.225 11.0882 294.141 -33.9785 438.472 15.9545 -73.0205 -75.3094 -1284.61 PRESSAVG: 1986300 868.561 18.8434 50.9294 18.8434 442.096 15.5466 54.9023 19.5298 -1300.47 GPRESSAVG: 1986300 875.512 20.1523 43.0781 11.9417 442.699 14.2007 44.7116 25.8399 -1300.71 ENERGY: 1986300 6350.0120 12270.8106 4980.1699 238.8584 -113472.1350 1046.1326 0.7178 0.0000 35080.9267 -53504.5070 307.3573 -88585.4337 -53319.0973 308.4610 -12208.0793 -67.9695 454667.4125 3.3959 5.8341 SMD 1986400 -16.7529 -4.55537 -14.1049 0 0 -132.385 PRESSURE: 1986400 -11713.9 -168.338 -90.0963 -168.338 -11967.1 409.403 -90.2609 404.607 -13501.4 GPRESSURE: 1986400 621.227 55.5319 -163.837 -72.8189 352.828 130.479 -109.613 11.1038 -1295.29 PRESSAVG: 1986400 824.882 18.7318 57.5191 18.7318 414.475 -14.8695 56.8841 -16.3579 -1333.16 GPRESSAVG: 1986400 831.258 17.0053 56.2535 28.0349 421.768 -22.5445 66.8198 -7.67315 -1338.38 ENERGY: 1986400 6312.8436 12204.4411 4934.8461 249.0001 -113732.3374 1146.9457 0.6469 0.0000 35264.4074 -53619.2065 308.9648 -88883.6138 -53431.9032 307.8082 -12394.1310 -107.0785 454680.1728 -31.2668 -28.4527 SMD 1986500 -17.2123 -5.10444 -14.0102 0 0 -165.624 PRESSURE: 1986500 -11141 -291.634 345.125 -291.634 -11857.2 76.1567 344.005 68.6809 -13436.2 GPRESSURE: 1986500 783.433 -219.887 209.553 -136.4 534.374 152.47 198.015 -183.983 -1124.08 PRESSAVG: 1986500 782.385 13.5196 126.788 13.5196 565.093 -48.8539 128.698 -57.1772 -1266.65 GPRESSAVG: 1986500 780.019 10.9898 125.235 9.67014 561.825 -32.4437 123.046 -56.9123 -1261.77 ENERGY: 1986500 6355.2150 12302.3477 4978.7680 254.9124 -114077.1907 1451.7885 1.6284 0.0000 35166.8686 -53565.6620 308.1102 -88732.5307 -53374.8762 307.6994 -12144.8058 64.5761 454320.1611 26.9445 26.6922 SMD 1986600 -17.4812 -5.15024 -14.5122 0 -0 8.39752 PRESSURE: 1986600 -11686.7 -118.73 -62.1457 -118.73 -11754.7 14.0707 -65.791 5.62366 -14016.6 GPRESSURE: 1986600 533.598 -140.772 23.3588 -30.3243 546.734 31.1288 -25.1925 42.6178 -1469.05 PRESSAVG: 1986600 750.738 -55.7622 100.47 -55.7622 590.565 51.6258 99.8816 43.9094 -1262.81 GPRESSAVG: 1986600 752.03 -58.6612 113.298 -61.7126 588.663 31.7116 99.2883 37.8297 -1262.03 ENERGY: 1986600 6332.4468 12351.9394 5025.4339 249.7575 -113687.8418 1171.3492 1.6449 0.0000 34973.7258 -53581.5444 306.4180 -88555.2702 -53397.4999 307.7072 -12486.0109 -129.5739 454663.3359 26.1642 26.2228 SMD 1986700 -17.8291 -4.84747 -14.6735 0 -0 64.1032 PRESSURE: 1986700 -11041.4 -33.4204 263.721 -33.4204 -11687.7 26.521 267.429 20.5496 -13427.1 GPRESSURE: 1986700 1244.43 -23.9074 22.5241 -231.684 803.826 -18.3103 209.372 22.982 -842.314 PRESSAVG: 1986700 731.488 -101.627 1.60447 -101.627 444.256 24.5705 -1.22098 16.3073 -1209.61 GPRESSAVG: 1986700 729.439 -105.009 -8.11425 -101.287 450.84 42.0305 2.70594 19.3461 -1212.22 ENERGY: 1986700 6421.1031 12257.5692 5000.2504 231.0601 -113774.8884 1299.4739 0.9594 0.0000 35012.0775 -53552.3949 306.7540 -88564.4724 -53365.6351 307.9497 -12052.0736 401.9806 453527.7320 -11.2880 -10.6459 SMD 1986800 -17.6908 -5.10208 -14.6246 0 -0 46.7497 PRESSURE: 1986800 -11470 197.555 -166.195 197.555 -11542.3 -53.2558 -166.571 -56.4345 -13527.3 GPRESSURE: 1986800 678.653 147.489 -190.327 99.2376 559.208 90.4468 -106.876 -181.406 -1081.03 PRESSAVG: 1986800 723.868 -19.7497 2.29569 -19.7497 663.637 -42.7073 1.96273 -48.0542 -1291.02 GPRESSAVG: 1986800 720.114 -17.8162 6.77203 -19.1025 651.824 -41.9971 -7.59079 -61.6851 -1297.21 ENERGY: 1986800 6430.1591 12318.8281 5011.2998 256.2385 -113512.6786 1059.2667 0.6116 0.0000 34897.0732 -53539.2016 305.7465 -88436.2748 -53356.8112 307.7966 -12179.8760 52.2777 454793.8214 32.1615 24.9082 SMD 1986900 -17.0272 -4.99003 -14.2733 0 0 -75.6397 PRESSURE: 1986900 -10985.5 -112.253 129.292 -112.253 -12100.8 -726.999 124.479 -737.272 -13788.8 GPRESSURE: 1986900 1119.76 -56.2967 128.911 -141.816 394.213 -470.724 182.401 -627.255 -1347.12 PRESSAVG: 1986900 794.55 -51.1406 56.1654 -51.1406 487.899 18.1121 54.6414 12.2189 -1276.35 GPRESSAVG: 1986900 800.867 -48.12 57.3162 -59.9959 487.473 12.8782 60.8417 3.60083 -1280.79 ENERGY: 1986900 6425.9500 12239.2046 4980.5217 242.2346 -113882.6063 1317.4246 1.0265 0.0000 35243.1825 -53433.0618 308.7788 -88676.2443 -53246.9629 308.5339 -12291.7134 55.6191 454479.2244 2.0315 2.5155 SMD 1987000 -16.4165 -4.58211 -13.781 0 0 -246.992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1987000 -11536.1 -135.79 -35.8925 -135.79 -11675.9 -155.92 -29.7138 -168.006 -13579.4 GPRESSURE: 1987000 800.95 -88.3967 -21.9107 -70.4357 525.204 20.8001 221.428 43.6283 -1247.89 PRESSAVG: 1987000 755.74 -63.9399 -112.056 -63.9399 557.106 -126.315 -109.546 -138.007 -1362.5 GPRESSAVG: 1987000 759.193 -59.7211 -109.91 -52.8609 559.005 -124.759 -110.636 -122.661 -1350.44 TIMING: 1987000 CPU: 16691, 0.0229789/step Wall: 16691, 0.0229789/step, 33.6513 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1987000 6391.5886 12358.3615 5004.9441 229.4275 -113841.5877 1288.7266 1.3248 0.0000 35155.9632 -53411.2514 308.0147 -88567.2146 -53221.7593 308.5898 -12263.8175 26.0891 453807.1495 -16.5501 -10.7465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1987000 WRITING COORDINATES TO DCD FILE AT STEP 1987000 WRITING COORDINATES TO RESTART FILE AT STEP 1987000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1987000 FINISHED WRITING RESTART VELOCITIES SMD 1987100 -16.2851 -4.32635 -13.8103 0 0 -237.172 PRESSURE: 1987100 -11524.5 45.4475 -134.326 45.4475 -12274.2 -211.378 -126.794 -217.057 -13679.9 GPRESSURE: 1987100 977.654 -39.5089 -81.0294 -155.299 8.49031 14.8481 6.5543 29.6759 -1471.92 PRESSAVG: 1987100 880.605 -10.9456 101.844 -10.9456 481.474 -75.9759 106.788 -85.28 -1391.88 GPRESSAVG: 1987100 880.342 -15.6579 106.997 -14.1622 484.791 -79.6243 110.147 -76.8251 -1400.13 ENERGY: 1987100 6473.6230 12279.9752 4975.6967 246.7670 -113572.3582 1276.4607 1.5755 0.0000 34929.1537 -53389.1064 306.0275 -88318.2601 -53205.3205 308.2277 -12492.8679 -161.9256 454779.3151 -9.9346 -11.6645 SMD 1987200 -16.5133 -3.79031 -14.6456 0 -0 52.6726 PRESSURE: 1987200 -11396.1 55.0157 439.109 55.0157 -12193.1 460.194 437.009 452.169 -13380.8 GPRESSURE: 1987200 1052.22 130.108 262.388 -33.1844 217.066 215.317 392.074 78.1179 -1059 PRESSAVG: 1987200 819.797 -1.02182 8.31815 -1.02182 506.494 -83.7634 10.8297 -90.9273 -1245.21 GPRESSAVG: 1987200 812.182 9.98244 -7.16247 2.62794 506.721 -89.8583 16.0033 -91.9051 -1249.67 ENERGY: 1987200 6417.2282 12362.9110 4991.7596 246.7734 -113756.7790 1279.1925 0.7034 0.0000 35111.7091 -53346.5020 307.6270 -88458.2111 -53157.4898 308.6159 -12323.3681 70.0952 455121.2276 27.0263 23.0782 LDB: ============= START OF LOAD BALANCING ============== 16703.2 LDB: ============== END OF LOAD BALANCING =============== 16703.2 SMD 1987300 -16.8401 -3.34666 -15.1242 0 -0 218.573 PRESSURE: 1987300 -11363.6 -211.418 -184.424 -211.418 -11744.4 206.362 -187.298 195.202 -13872.8 GPRESSURE: 1987300 1034.06 -152.183 29.3945 -71.7457 486.502 201.637 -213.076 -25.9587 -1642.2 PRESSAVG: 1987300 839.551 -20.9955 -39.7425 -20.9955 459.079 32.9929 -41.6767 24.2976 -1305.79 GPRESSAVG: 1987300 836.437 -32.6095 -36.7909 -19.0726 459.944 43.2837 -40.8117 12.2442 -1299.64 ENERGY: 1987300 6404.0085 12285.1738 4985.7266 245.2579 -113452.4581 1083.5847 1.4386 0.0000 35091.6713 -53355.5968 307.4514 -88447.2680 -53169.7533 308.6026 -12326.9498 -40.5457 455410.2286 -2.3876 -1.0859 LDB: ============= START OF LOAD BALANCING ============== 16705.5 LDB: TIME 16705.5 LOAD: AVG 1.51612 MAX 1.57604 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23 LDB: TIME 16705.5 LOAD: AVG 1.51612 MAX 1.57604 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23 LDB: ============== END OF LOAD BALANCING =============== 16705.5 SMD 1987400 -17.1454 -3.6288 -15.3 0 -0 279.311 PRESSURE: 1987400 -11474.6 -217.382 308.371 -217.382 -11988.7 -168.049 309.228 -180.17 -13245.1 GPRESSURE: 1987400 1028.32 -103.192 69.1347 -172.888 525.535 -309.395 452.951 -75.9054 -1132.6 PRESSAVG: 1987400 657.942 -35.5607 -66.349 -35.5607 497.902 -4.04929 -66.6261 -12.2163 -1097.75 GPRESSAVG: 1987400 662.804 -36.2553 -58.8574 -28.7821 492.295 -1.70312 -66.9982 -6.05187 -1099.81 ENERGY: 1987400 6481.4559 12197.5598 4983.8014 237.8166 -113858.6018 1393.3995 1.7222 0.0000 35181.6562 -53381.1903 308.2398 -88562.8465 -53196.4649 309.0663 -12236.1459 140.4196 454232.4605 19.3657 18.4293 SMD 1987500 -17.0423 -4.16048 -14.9729 0 -0 165.341 PRESSURE: 1987500 -11023.8 -186.46 -313.125 -186.46 -11419.8 -49.4562 -303.359 -70.8051 -12750.4 GPRESSURE: 1987500 967.755 -28.545 -70.427 15.2125 467.897 -113.563 188.977 -2.5881 -952.954 PRESSAVG: 1987500 707.161 -23.4953 40.7973 -23.4953 542.101 -31.0358 45.5429 -50.5277 -1247.31 GPRESSAVG: 1987500 695.819 -18.3641 33.8406 -30.2755 542.538 -36.1537 46.9937 -57.9159 -1241.56 ENERGY: 1987500 6404.9667 12259.6644 5041.3072 245.6446 -113608.5539 1147.4090 3.2171 0.0000 35198.0607 -53308.2841 308.3835 -88506.3448 -53111.2338 309.2598 -11731.2922 160.8993 454737.6737 0.6503 -1.0687 SMD 1987600 -17.0386 -4.58264 -14.4302 0 0 -23.5553 PRESSURE: 1987600 -11139.1 -537.497 -264.498 -537.497 -11259.5 -216.448 -254.783 -235.158 -12849.3 GPRESSURE: 1987600 957.909 -142.116 23.356 -30.9895 804.506 -236.831 57.7598 -118.224 -796.684 PRESSAVG: 1987600 697.043 10.4512 46.3193 10.4512 562.238 -83.1278 54.1937 -102.388 -1277.71 GPRESSAVG: 1987600 697.616 6.98129 51.4275 12.5352 570.66 -82.8255 42.775 -101.675 -1277.54 ENERGY: 1987600 6410.3242 12124.0439 4972.0082 244.6279 -113876.7094 1500.4822 1.3728 0.0000 35349.7657 -53274.0844 309.7127 -88623.8502 -53082.1287 309.0947 -11749.3073 321.9103 454399.8787 -6.1417 -3.0895 SMD 1987700 -17.0598 -4.75916 -14.2513 0 0 -86.0331 PRESSURE: 1987700 -11826.1 -106.81 -485.334 -106.81 -12290 -268.588 -474.658 -282.35 -13862.1 GPRESSURE: 1987700 269.263 63.8851 -210.539 23.1542 204.161 73.6991 -23.2979 -23.8756 -1614.31 PRESSAVG: 1987700 577.676 -50.2782 -39.5206 -50.2782 572.912 -49.2251 -27.8618 -66.2448 -1210.13 GPRESSAVG: 1987700 589.478 -34.1376 -27.328 -48.2823 572.066 -42.6956 -16.2516 -62.2205 -1208.63 ENERGY: 1987700 6411.8651 12273.2280 5043.5322 262.0762 -113586.7501 1085.1682 2.1479 0.0000 35278.2542 -53230.4783 309.0861 -88508.7325 -53036.7985 309.4592 -12659.3818 -380.2937 454576.5739 -19.8463 -15.6969 SMD 1987800 -17.2421 -4.71696 -14.009 0 0 -170.561 PRESSURE: 1987800 -11401.1 80.5704 325.893 80.5704 -12386.2 127.849 338.121 119.927 -13089.8 GPRESSURE: 1987800 745.105 150.024 480.767 284.915 167.781 265.15 345.068 43.857 -898.605 PRESSAVG: 1987800 780.933 -31.7849 -33.4369 -31.7849 460.596 47.6704 -22.4881 37.9649 -1243.66 GPRESSAVG: 1987800 783.736 -45.9311 -51.2973 -38.6553 453.605 40.5446 -22.5659 44.3676 -1238.9 ENERGY: 1987800 6385.9501 12219.4552 5025.4153 237.2515 -113697.2638 1161.1692 2.5956 0.0000 35464.0885 -53201.3384 310.7143 -88665.4269 -53012.8087 308.8792 -12292.4110 4.7604 454377.9115 -0.7103 -0.5195 SMD 1987900 -17.1914 -4.73307 -14.2672 0 0 -81.2164 PRESSURE: 1987900 -11260.2 -72.8822 -137.287 -72.8822 -12182.1 -160.224 -135.965 -167.269 -13414.9 GPRESSURE: 1987900 775.138 -154.582 28.9039 -82.6562 383.877 -74.8912 -118.145 -75.8418 -1039.34 PRESSAVG: 1987900 786.993 -86.2306 31.5582 -86.2306 414.431 31.4229 39.4596 22.1478 -1247.02 GPRESSAVG: 1987900 783.263 -90.4699 37.5004 -94.8418 422.795 28.0823 37.252 12.3953 -1256.81 ENERGY: 1987900 6404.4669 12337.9843 5073.5949 250.0260 -114022.6903 1330.8503 2.5931 0.0000 35402.1349 -53221.0400 310.1715 -88623.1749 -53038.1403 309.8070 -12285.7190 39.8934 453124.0656 -15.1989 -16.9155 SMD 1988000 -17.0488 -4.54974 -14.8463 0 -0 119.616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1988000 -12113.6 18.6277 -306.45 18.6277 -11683.3 -107.24 -311.063 -109.175 -13833.7 GPRESSURE: 1988000 361.558 -225.072 -213.405 -52.0717 665.332 -136.458 -111.161 -177.524 -1522.59 PRESSAVG: 1988000 624.033 -93.4811 125.301 -93.4811 632.904 17.0026 122.822 12.325 -1300.73 GPRESSAVG: 1988000 617.867 -93.0556 121.123 -77.2298 630.9 16.7281 122.5 20.006 -1296.62 TIMING: 1988000 CPU: 16713.9, 0.0229538/step Wall: 16713.9, 0.0229538/step, 33.6082 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1988000 6442.5273 12277.6966 4998.9724 242.0445 -113613.7305 1162.0810 1.9518 0.0000 35319.1731 -53169.2838 309.4446 -88488.4569 -52982.6578 310.1337 -12543.5665 -165.2337 453745.0099 -14.5980 -15.9498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1988000 WRITING COORDINATES TO DCD FILE AT STEP 1988000 WRITING COORDINATES TO RESTART FILE AT STEP 1988000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1988000 FINISHED WRITING RESTART VELOCITIES SMD 1988100 -16.9929 -3.9405 -14.9468 0 -0 154.187 PRESSURE: 1988100 -11900.6 -165.406 -216.464 -165.406 -11886.3 1.88335 -219.239 -5.26681 -13293.7 GPRESSURE: 1988100 626.165 -188.003 -84.2738 -181.597 497.776 15.3646 45.29 242.661 -949.198 PRESSAVG: 1988100 756.057 -117.628 33.0202 -117.628 671.737 0.59024 29.0288 -4.22246 -1279.76 GPRESSAVG: 1988100 760.942 -109.274 31.9504 -125.23 668.705 -0.77977 16.4269 -5.26475 -1283.24 ENERGY: 1988100 6417.0360 12189.7731 5014.2044 246.0027 -113627.0710 1162.4043 1.8470 0.0000 35413.3822 -53182.4213 310.2700 -88595.8035 -52990.5003 309.9431 -12360.1741 58.2478 453519.5646 49.3449 48.8013 SMD 1988200 -16.392 -4.06301 -14.7019 0 -0 68.7527 PRESSURE: 1988200 -11674.6 284.183 244.764 284.183 -12063.5 -96.2208 244.011 -106.962 -13358.6 GPRESSURE: 1988200 713.893 39.211 312.668 14.5784 281.541 -165.913 163.725 -20.0309 -1033.5 PRESSAVG: 1988200 630.054 -27.4976 62.922 -27.4976 535.496 -21.5153 62.3686 -29.7497 -1243.04 GPRESSAVG: 1988200 626.288 -25.3601 73.6987 -23.8023 534.148 -11.5052 65.1437 -34.4757 -1248.75 ENERGY: 1988200 6356.3090 12296.7513 5005.7309 247.1930 -113494.7590 953.8295 1.1824 0.0000 35369.1630 -53264.6000 309.8826 -88633.7630 -53078.3307 309.8957 -12365.5786 -12.6885 453523.3047 -25.8289 -29.4369 SMD 1988300 -16.5602 -4.11408 -14.6434 0 -0 48.0936 PRESSURE: 1988300 -11502.4 255.047 102.344 255.047 -11628.6 340.216 111.141 328.987 -13710.4 GPRESSURE: 1988300 473.217 337.55 61.7984 67.1504 458.144 301.751 190.511 201.759 -1230.63 PRESSAVG: 1988300 670.279 87.665 104.635 87.665 598.294 14.5206 106.929 1.70857 -1262.16 GPRESSAVG: 1988300 670.295 87.4532 102.745 88.0626 600.18 6.26329 108.981 9.38827 -1260.04 ENERGY: 1988300 6514.7023 12294.4225 4983.1229 229.3791 -113451.0835 995.4846 0.6600 0.0000 35209.7760 -53223.5361 308.4862 -88433.3121 -53034.1379 309.4457 -12280.4807 -99.7554 454674.6494 2.1379 3.4790 SMD 1988400 -16.7811 -4.32333 -14.4432 0 0 -21.7992 PRESSURE: 1988400 -11344.5 -112.966 323.244 -112.966 -11717.7 216.729 330.304 216.284 -14097.8 GPRESSURE: 1988400 480.132 135.176 115.706 26.4256 233.393 189.71 183.463 231.565 -1807.89 PRESSAVG: 1988400 642.074 -11.7066 127.153 -11.7066 670.435 13.885 136.655 8.23365 -1240.44 GPRESSAVG: 1988400 644.398 -13.4394 130.931 -9.79526 669.052 18.9886 132.762 3.2127 -1237.6 ENERGY: 1988400 6397.8518 12251.8512 4961.5478 259.5359 -113709.7884 1175.8059 0.3332 0.0000 35445.0100 -53217.8527 310.5471 -88662.8627 -53031.0159 309.2657 -12386.6608 -364.7895 454625.1417 24.0236 25.2820 SMD 1988500 -16.9712 -4.4544 -14.6375 0 -0 45.3313 PRESSURE: 1988500 -11938.8 114.525 431.94 114.525 -11465.6 -47.4336 437.496 -49.2652 -14048.1 GPRESSURE: 1988500 568.689 -25.4947 303.135 78.9374 496.428 -136.128 232.467 30.2035 -1712.54 PRESSAVG: 1988500 647.157 42.8468 143.663 42.8468 632.891 23.1879 150.818 19.5891 -1287.2 GPRESSAVG: 1988500 658.367 38.7931 134.922 42.4163 640.867 23.4523 148.528 13.6411 -1295.1 ENERGY: 1988500 6293.1607 12349.3105 4982.1893 250.7510 -113505.6395 1096.1174 0.3679 0.0000 35354.2043 -53179.5385 309.7516 -88533.7428 -52984.8516 309.6446 -12484.1753 -215.8062 454820.4633 -2.3850 1.3767 SMD 1988600 -16.7676 -4.68459 -14.1655 0 0 -118.978 PRESSURE: 1988600 -10858.1 200.513 249.3 200.513 -11364.4 -169.813 258.267 -169.43 -13427.5 GPRESSURE: 1988600 1339.53 -136.025 179.41 -26.8683 914.158 -237.648 106.105 -278.775 -980.275 PRESSAVG: 1988600 853.128 -18.8031 117.87 -18.8031 553.819 -49.9178 126.579 -50.5815 -1365.46 GPRESSAVG: 1988600 849.431 -24.9139 112.6 -16.2802 550.448 -52.5128 138.744 -40.0354 -1357.91 ENERGY: 1988600 6428.4412 12228.5289 4957.4424 254.1925 -113846.8160 1466.2593 0.4692 0.0000 35432.2376 -53079.2450 310.4352 -88511.4826 -52888.9696 309.8625 -11883.3360 424.4717 453386.7140 13.8276 13.9885 SMD 1988700 -16.7157 -4.16486 -14.5184 0 -0 3.26444 PRESSURE: 1988700 -11893.7 -303.23 -86.7505 -303.23 -11401 356.428 -84.1677 351.075 -13950.7 GPRESSURE: 1988700 206.684 -97.6546 32.2763 -142.982 721.755 294.482 48.7237 241.597 -1685.75 PRESSAVG: 1988700 759.424 -45.8582 119.616 -45.8582 510.328 28.0225 126.327 24.9637 -1296.56 GPRESSAVG: 1988700 753.654 -40.488 120.926 -54.2093 513.836 28.1041 124.626 22.2358 -1299.46 ENERGY: 1988700 6480.9609 12321.1573 5011.8528 247.2843 -113687.6071 1238.6557 0.8861 0.0000 35355.5067 -53031.3032 309.7630 -88386.8099 -52847.8020 310.7801 -12415.1319 -252.4383 455155.2244 -8.9369 -10.6557 SMD 1988800 -16.4424 -3.72132 -14.5738 0 -0 22.173 PRESSURE: 1988800 -11133.4 -611.172 -191.884 -611.172 -11657.3 117.963 -179.798 111.826 -12642.2 GPRESSURE: 1988800 945.476 -534.406 -91.7315 -334.05 844.481 59.9609 30.877 285.051 -799.547 PRESSAVG: 1988800 582.356 -54.6438 74.2192 -54.6438 499.675 91.5995 81.9541 85.999 -1156.67 GPRESSAVG: 1988800 576.5 -64.6923 80.4037 -46.6929 500.524 83.4971 76.878 91.7103 -1157.19 ENERGY: 1988800 6409.7409 12368.8690 5028.3900 253.8029 -113568.8914 1183.5545 1.5407 0.0000 35177.0412 -53145.9522 308.1994 -88322.9934 -52957.9035 309.9117 -11810.9304 330.1366 454996.2656 -24.8781 -26.7222 SMD 1988900 -16.455 -3.47364 -14.3514 0 0 -55.4451 PRESSURE: 1988900 -12192.6 -635.34 109.175 -635.34 -12062.5 23.724 115.178 22.9872 -13450.3 GPRESSURE: 1988900 119.081 -497.423 115.86 -538.253 228.846 138.037 70.482 35.5811 -1542.77 PRESSAVG: 1988900 622.692 -172.203 54.1633 -172.203 533.274 -5.45687 63.4851 -9.55993 -1177.26 GPRESSAVG: 1988900 634.415 -168.916 57.1188 -162.572 530.882 -5.65732 57.5171 -4.93861 -1176.94 ENERGY: 1988900 6406.7710 12303.9608 4965.5689 249.2550 -113394.1268 1056.2836 1.0590 0.0000 35238.8507 -53172.3778 308.7409 -88411.2285 -52982.2643 308.7399 -12568.4500 -398.2814 455937.2610 -7.0981 -3.8810 SMD 1989000 -16.1872 -3.71443 -14.0987 0 0 -143.59 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1989000 -12599.1 7.4449 25.0095 7.4449 -11961.6 -72.0018 36.0662 -78.1539 -12788.8 GPRESSURE: 1989000 94.4694 52.0359 81.8637 91.5401 490.665 -106.558 39.9292 -13.6564 -797.333 PRESSAVG: 1989000 492.321 -19.0699 -40.863 -19.0699 610.976 -74.4917 -34.0916 -75.0895 -1084.3 GPRESSAVG: 1989000 498.645 -4.38402 -47.6838 -35.956 608.662 -70.5481 -23.0981 -87.7955 -1084.15 TIMING: 1989000 CPU: 16736.9, 0.0230127/step Wall: 16736.9, 0.0230127/step, 33.6881 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1989000 6335.6430 12360.9529 5031.4102 249.0980 -113769.4548 1278.4199 1.1604 0.0000 35293.1240 -53219.6463 309.2164 -88512.7703 -53029.4886 309.4577 -12449.8395 -70.7329 455364.3672 6.3322 7.7187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1989000 WRITING COORDINATES TO DCD FILE AT STEP 1989000 WRITING COORDINATES TO RESTART FILE AT STEP 1989000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1989000 FINISHED WRITING RESTART VELOCITIES SMD 1989100 -16.2884 -3.82211 -13.8833 0 0 -218.763 PRESSURE: 1989100 -11901.1 36.8693 -101.596 36.8693 -11490 32.9133 -90.0499 22.2413 -13379.1 GPRESSURE: 1989100 766.211 82.2153 48.0556 85.7305 757.826 36.4293 -63.2791 88.3032 -925.979 PRESSAVG: 1989100 515.46 73.5822 64.5944 73.5822 567.076 -43.2949 77.0084 -51.9537 -1082.08 GPRESSAVG: 1989100 507.861 63.7721 70.3412 71.571 562.733 -46.2018 81.6515 -50.8284 -1082.94 ENERGY: 1989100 6381.0585 12288.9359 5084.0105 259.8067 -113626.0081 1251.9270 0.9917 0.0000 35210.6211 -53148.6566 308.4936 -88359.2778 -52962.1137 308.9066 -12256.7298 199.3526 455327.1923 0.1505 -4.1147 SMD 1989200 -16.5649 -4.36604 -14.7218 0 -0 72.1859 PRESSURE: 1989200 -11864.2 -521.817 196.072 -521.817 -11692.5 -119.543 198.725 -122.67 -14303.5 GPRESSURE: 1989200 551.724 -117.653 245.314 -166.904 582.313 -155.862 223.866 -88.9705 -1768.28 PRESSAVG: 1989200 602.615 -59.9603 103.962 -59.9603 588.278 58.4562 110.212 49.3516 -1187.79 GPRESSAVG: 1989200 599.855 -52.9569 107.399 -52.3498 590.073 60.7287 95.8232 53.6801 -1183.22 ENERGY: 1989200 6492.1871 12416.5302 5029.9483 261.5588 -113506.6887 1037.7071 0.9081 0.0000 35166.3737 -53101.4753 308.1059 -88267.8490 -52913.7349 309.3417 -12620.0666 -211.4152 455099.7976 1.0339 2.2347 SMD 1989300 -16.9645 -4.74384 -14.8301 0 -0 109.471 PRESSURE: 1989300 -12186 -412.836 -304.268 -412.836 -12117.7 -408.153 -304.111 -410.418 -13630.6 GPRESSURE: 1989300 121.352 -135.524 -83.237 -283.952 349.243 -265 -251.101 -159.687 -1374.59 PRESSAVG: 1989300 645.659 55.2512 -3.37488 55.2512 579.496 -90.1033 -2.55095 -88.5102 -1288.15 GPRESSAVG: 1989300 643.334 46.7244 3.75439 65.2532 582.875 -81.8193 -0.610001 -83.72 -1290.12 ENERGY: 1989300 6411.3650 12348.7273 5032.6251 240.4905 -113670.1081 1303.6608 0.4762 0.0000 35333.0026 -52999.7607 309.5658 -88332.7632 -52814.7155 309.8021 -12644.7677 -301.3317 454459.6671 -20.9996 -21.3022 SMD 1989400 -17.4316 -4.62795 -14.7907 0 -0 95.4287 PRESSURE: 1989400 -10941.1 316.08 -470.601 316.08 -10857.3 -449.332 -470.472 -447.17 -12646.3 GPRESSURE: 1989400 1050.79 86.2111 -284.826 345.919 1075.35 -347.358 -215.18 -333.134 -440.85 PRESSAVG: 1989400 651.67 13.5202 -25.0477 13.5202 621.329 -37.0576 -24.3628 -36.6462 -1285.95 GPRESSAVG: 1989400 647.448 5.87228 -35.9511 -2.05214 615.044 -30.3933 -28.5223 -41.3267 -1294.02 ENERGY: 1989400 6396.1391 12452.6974 5100.6912 247.0316 -113741.7493 1440.7514 0.7969 0.0000 34988.3001 -53115.3415 306.5457 -88103.6416 -52931.9307 309.4717 -11481.5567 561.7632 454793.0426 -4.3156 -10.5081 SMD 1989500 -17.7541 -4.61712 -14.7214 0 -0 71.0098 PRESSURE: 1989500 -11559.5 20.6655 -273.177 20.6655 -11369.2 280.473 -275.044 283.273 -13802.5 GPRESSURE: 1989500 478.032 197.039 -103.87 203.995 634.054 264.415 -131.752 289.625 -1676.16 PRESSAVG: 1989500 604.021 81.2003 9.52535 81.2003 592.764 -133.609 8.00913 -131.232 -1136.05 GPRESSAVG: 1989500 608.202 91.7961 4.8615 83.5728 596.943 -145.486 18.5129 -134.657 -1133.1 ENERGY: 1989500 6368.9785 12279.0831 5002.2963 261.7279 -113393.0884 1131.3745 1.1628 0.0000 35202.2609 -53146.2043 308.4203 -88348.4652 -52956.8298 308.6740 -12243.7289 -188.0249 455414.3396 20.2455 24.0148 SMD 1989600 -17.6035 -4.6829 -14.2704 0 0 -86.0004 PRESSURE: 1989600 -11057.9 -63.551 -197.477 -63.551 -11455.8 100.939 -193.032 96.705 -13348 GPRESSURE: 1989600 1252.81 278.746 -230.929 216.968 662.142 183.392 -316.882 -22.4382 -1130.1 PRESSAVG: 1989600 666.219 28.3983 6.14253 28.3983 665.847 16.3405 12.8108 13.2991 -1275.66 GPRESSAVG: 1989600 680.667 37.1879 5.69306 23.5075 660.242 22.8722 14.722 9.51694 -1270.25 ENERGY: 1989600 6331.8714 12344.3817 5005.4290 240.1070 -113705.6617 1376.0524 1.4388 0.0000 35249.5853 -53156.7962 308.8349 -88406.3815 -52968.9766 308.4104 -11953.8926 261.6156 454238.3170 18.8011 23.5544 SMD 1989700 -16.9642 -4.66569 -14.4086 0 0 -38.3373 PRESSURE: 1989700 -11833.5 -89.8412 89.9944 -89.8412 -11252.8 84.2808 96.4104 85.5362 -13102.8 GPRESSURE: 1989700 857.3 8.33344 63.389 28.7974 742.538 166.462 125.267 64.8553 -1068.18 PRESSAVG: 1989700 487.637 -33.6783 53.4167 -33.6783 703.849 -80.9985 60.1588 -82.2289 -1199.3 GPRESSAVG: 1989700 488.911 -47.7285 51.4491 -26.6511 705.541 -71.1715 51.931 -80.7836 -1197.08 ENERGY: 1989700 6395.3367 12315.6261 4989.1764 259.4436 -113548.5176 1182.5065 0.8246 0.0000 35195.2067 -53210.3971 308.3585 -88405.6038 -53027.5178 309.3003 -12063.0433 177.2184 454705.9478 -2.6045 -0.8769 SMD 1989800 -16.685 -4.44945 -14.2945 0 0 -78.3257 PRESSURE: 1989800 -12204.7 176.039 91.4952 176.039 -11383 39.0667 95.1354 45.7309 -13563.5 GPRESSURE: 1989800 386.664 -50.4439 48.8977 101.398 614.764 98.1337 156.395 68.4868 -1640 PRESSAVG: 1989800 492.535 -42.5425 -21.8537 -42.5425 730.764 -35.6467 -16.9485 -31.8946 -1168.53 GPRESSAVG: 1989800 484.693 -47.3381 -25.9166 -43.1405 731.446 -49.8614 -10.2504 -23.2327 -1170.72 ENERGY: 1989800 6391.6161 12285.3906 5027.8534 251.7652 -113154.3449 803.1900 0.6004 0.0000 35199.7836 -53194.1455 308.3986 -88393.9292 -53011.3701 308.1783 -12383.7157 -212.8572 455944.4707 18.2557 15.1390 SMD 1989900 -16.5055 -4.55061 -14.766 0 -0 85.1056 PRESSURE: 1989900 -11995.9 -216.417 -13.497 -216.417 -11301.9 -440.133 -20.2451 -435.103 -12909.6 GPRESSURE: 1989900 439.209 18.6555 273.754 -100.489 632.565 -374.981 92.2524 -268.626 -1176.33 PRESSAVG: 1989900 502.542 12.2157 86.7661 12.2157 680.067 -62.3107 86.1397 -57.5212 -1237.34 GPRESSAVG: 1989900 498.802 17.7476 99.9843 10.6224 686.41 -48.9871 75.3203 -70.8853 -1238.24 ENERGY: 1989900 6431.5515 12235.8673 5080.8043 273.8802 -113407.7557 1107.2202 0.8492 0.0000 35092.4556 -53185.1274 307.4583 -88277.5830 -53001.6372 307.9270 -12069.1355 -34.8503 456161.2722 -18.2436 -17.6765 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1990000 -16.8637 -4.46957 -15.2573 0 -0 255.435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1990000 -11804 -350.148 -10.7863 -350.148 -12198.8 -72.0744 -15.0763 -60.4015 -13430.1 GPRESSURE: 1990000 603.559 -249.415 -44.2642 -162.464 323.167 140.946 -39.2934 22.2952 -1486.96 PRESSAVG: 1990000 595.589 16.3708 -25.9101 16.3708 657.248 -51.2064 -33.1624 -42.0085 -1167.51 GPRESSAVG: 1990000 598.058 23.7359 -25.2605 23.5524 660.662 -63.6423 -28.6941 -33.039 -1164.96 TIMING: 1990000 CPU: 16759.9, 0.0229312/step Wall: 16759.9, 0.0229312/step, 33.5623 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990000 6366.8971 12334.1890 5000.7359 238.8395 -113399.4820 1099.1800 0.6454 0.0000 35194.2455 -53164.7497 308.3501 -88358.9952 -52973.3961 308.7264 -12477.6319 -186.7462 456326.2624 28.4411 31.2539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1990000 WRITING COORDINATES TO DCD FILE AT STEP 1990000 WRITING COORDINATES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART VELOCITIES SMD 1990100 -17.3267 -4.29265 -14.6776 0 -0 53.7238 PRESSURE: 1990100 -11601.7 209.309 253.589 209.309 -11619.3 -481.743 246.601 -482.139 -13629.6 GPRESSURE: 1990100 743.929 299.133 169.69 254.971 839.455 -303.117 133.928 -277.061 -1277.81 PRESSAVG: 1990100 635.816 -77.2 54.738 -77.2 588.762 -4.20824 49.0762 1.6368 -1265.88 GPRESSAVG: 1990100 630.493 -76.7224 42.933 -70.6457 589.194 -8.61988 48.7891 -4.87636 -1261.56 ENERGY: 1990100 6305.5828 12443.3772 5064.2272 240.9480 -113476.4534 1152.0309 0.6411 0.0000 35064.3086 -53205.3377 307.2117 -88269.6463 -53018.0938 308.5619 -12283.5591 101.8587 455825.8104 -13.7680 -13.9582 SMD 1990200 -17.0777 -4.41079 -14.1973 0 0 -113.497 PRESSURE: 1990200 -11761 244.062 2.36647 244.062 -11561.2 -211.367 5.29557 -216.189 -13888.3 GPRESSURE: 1990200 439.803 330.781 -80.7708 193.656 556.209 184.701 158.543 -78.6521 -1505.03 PRESSAVG: 1990200 657.131 -34.5973 111.633 -34.5973 610.042 -47.0097 108.997 -50.9249 -1212.52 GPRESSAVG: 1990200 657.033 -36.1749 108.645 -37.9318 602.873 -37.6429 115.823 -51.3158 -1221.9 ENERGY: 1990200 6376.7387 12265.5450 5059.3461 232.8565 -113484.7566 1066.2596 0.5933 0.0000 35270.3536 -53213.0638 309.0169 -88483.4175 -53026.3960 308.5379 -12403.4742 -169.6720 455476.0059 18.2182 12.6687 SMD 1990300 -17.247 -4.40807 -14.4273 0 0 -33.9535 PRESSURE: 1990300 -11781.2 -149.631 329.042 -149.631 -10905.3 -99.4347 328.114 -97.7073 -13009.4 GPRESSURE: 1990300 656.736 -71.9458 288.661 -254.851 1028.32 -109.93 219.176 78.4092 -736.284 PRESSAVG: 1990300 541.712 71.4856 52.0524 71.4856 698.455 -94.1392 53.9699 -97.0491 -1253.43 GPRESSAVG: 1990300 540.602 73.5549 54.6061 53.8023 692.376 -101.183 51.1522 -83.6098 -1245.78 ENERGY: 1990300 6447.3025 12126.0141 5005.4790 270.5669 -113215.7081 1083.5197 0.2168 0.0000 35169.6519 -53112.9571 308.1346 -88282.6091 -52925.6614 308.9630 -11898.6301 316.2570 455478.9751 -4.4218 -4.2684 SMD 1990400 -17.5638 -4.37107 -14.4959 0 0 -10.4528 PRESSURE: 1990400 -11909.9 -108.485 495.395 -108.485 -11584.9 40.9824 500.492 45.7539 -13574.1 GPRESSURE: 1990400 371.896 113.838 379.01 93.214 681.221 -174.734 343.639 -132.189 -1301.98 PRESSAVG: 1990400 518.309 58.819 138.033 58.819 686.646 -0.547101 139.635 1.21128 -1164.16 GPRESSAVG: 1990400 524.043 47.1656 144.814 79.6458 686.65 11.5268 137.217 -12.6922 -1162.02 ENERGY: 1990400 6358.5160 12254.3968 5001.3654 255.8847 -113198.9071 972.1030 1.0074 0.0000 35252.8747 -53102.7591 308.8638 -88355.6337 -52909.8766 309.1478 -12356.3001 -82.9530 456130.0032 13.5991 16.2252 SMD 1990500 -17.7988 -4.12347 -14.6787 0 -0 52.7087 PRESSURE: 1990500 -11562.6 -32.7464 56.8306 -32.7464 -12056.9 34.4984 71.0031 31.3642 -14193 GPRESSURE: 1990500 441.039 99.1956 -64.3673 27.1049 102.61 -33.5807 -2.33054 -33.9588 -1922.19 PRESSAVG: 1990500 637.963 -3.13055 14.6207 -3.13055 689.239 -54.0297 24.6377 -51.3459 -1281.1 GPRESSAVG: 1990500 624.304 3.72707 15.6969 -14.5895 689.304 -65.9108 15.781 -51.2196 -1283.06 ENERGY: 1990500 6423.5160 12156.6074 5061.2990 257.4948 -113143.7514 1017.0227 1.6257 0.0000 35170.4252 -53055.7605 308.1414 -88226.1858 -52867.3040 308.5742 -12604.1794 -459.5121 456032.0697 15.3665 10.1843 SMD 1990600 -17.223 -3.96101 -14.3903 0 0 -47.8494 PRESSURE: 1990600 -11138.6 103.152 19.5193 103.152 -11265 -57.5242 22.938 -43.7502 -12973.2 GPRESSURE: 1990600 1014.73 148.31 17.0617 152.414 755.296 -48.923 156.414 148.832 -662.584 PRESSAVG: 1990600 673.265 33.0904 136.779 33.0904 544.039 -1.02612 137.97 10.8509 -1271.86 GPRESSAVG: 1990600 677.913 24.2837 130.641 37.0641 555.097 -3.1678 142.314 19.0288 -1276.35 ENERGY: 1990600 6490.2656 12180.3324 5027.2206 255.3764 -113574.1758 1326.4843 2.9102 0.0000 35227.1984 -53064.3879 308.6388 -88291.5863 -52883.9231 309.2436 -11792.2401 369.1471 455198.5240 -18.1856 -14.4481 SMD 1990700 -17.0255 -3.77443 -14.3142 0 0 -74.6126 PRESSURE: 1990700 -11854.5 261.317 -37.8117 261.317 -11658 -172.665 -30.2055 -157.567 -13254.3 GPRESSURE: 1990700 426.263 147.209 129.248 347.624 429.957 -43.4431 -19.6866 -24.971 -1250.95 PRESSAVG: 1990700 610.735 105.263 -18.033 105.263 642.735 5.69223 -12.2314 18.5438 -1173.22 GPRESSAVG: 1990700 621.57 108.965 -14.8235 106.299 636.295 10.3279 -12.0653 13.5754 -1173.18 ENERGY: 1990700 6392.7703 12271.0483 5007.7614 248.2901 -113448.0769 1127.8773 1.8196 0.0000 35336.5836 -53061.9263 309.5972 -88398.5099 -52872.3582 310.3035 -12255.5847 -131.5774 456213.8808 26.7501 28.2281 SMD 1990800 -16.692 -3.6498 -14.0354 0 0 -171.827 PRESSURE: 1990800 -11561.3 99.284 241.144 99.284 -11777.3 -233.315 255.092 -219.094 -13862.8 GPRESSURE: 1990800 744.186 -47.179 326.259 22.8999 460.952 -160.733 335.585 17.0964 -1515.96 PRESSAVG: 1990800 582.179 24.9441 39.8743 24.9441 622.214 -7.4679 46.0092 7.64512 -1217.49 GPRESSAVG: 1990800 575.63 18.8284 40.3478 18.7218 614.027 -1.95966 50.8629 4.39214 -1219.33 ENERGY: 1990800 6404.0349 12308.9665 5025.5334 246.6780 -113221.5418 1048.5273 1.6719 0.0000 35157.8268 -53028.3030 308.0310 -88186.1298 -52844.5679 309.7819 -12400.4458 -103.6078 456379.9662 -4.3651 -9.8924 SMD 1990900 -16.7223 -3.72395 -14.0773 0 0 -157.62 PRESSURE: 1990900 -11265.7 -10.2321 149.135 -10.2321 -11245.7 -156.291 157.268 -147.855 -13334.8 GPRESSURE: 1990900 974.508 31.8854 22.916 -67.2071 959.085 -53.4083 58.9334 101.293 -858.308 PRESSAVG: 1990900 560.19 75.4973 24.7137 75.4973 567.925 -76.3285 37.5087 -65.0018 -1165.03 GPRESSAVG: 1990900 555.925 82.7027 20.59 74.1899 576.893 -77.482 38.3105 -59.693 -1165.82 ENERGY: 1990900 6548.5797 12351.2405 4982.8045 258.0818 -113730.8723 1322.9905 0.7346 0.0000 35248.7510 -53017.6898 308.8276 -88266.4408 -52841.8945 309.2352 -11948.7222 358.4284 455110.1677 -12.3056 -11.0009 SMD 1991000 -16.8918 -4.22044 -14.4233 0 0 -37.7733 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1991000 -12052.4 71.569 -154.604 71.569 -11505.9 150.873 -150.032 146.984 -13204.5 GPRESSURE: 1991000 378.082 -71.5117 -21.1038 -32.7821 421.629 81.2169 -16.1277 29.162 -1458.77 PRESSAVG: 1991000 623.77 11.4106 7.83027 11.4106 708.022 69.8458 14.9884 74.3629 -1323.14 GPRESSAVG: 1991000 628.7 8.59931 15.3997 15.4657 702.307 60.7354 18.4924 81.93 -1320.68 TIMING: 1991000 CPU: 16782.8, 0.022952/step Wall: 16782.8, 0.022952/step, 33.5864 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1991000 6505.6145 12323.9474 5031.9667 244.3603 -113729.0678 1263.8165 0.8839 0.0000 35371.1177 -52987.3608 309.8997 -88358.4785 -52806.8244 309.8879 -12254.2619 -219.6853 455218.3892 2.8833 3.4427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1991000 WRITING COORDINATES TO DCD FILE AT STEP 1991000 WRITING COORDINATES TO RESTART FILE AT STEP 1991000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1991000 FINISHED WRITING RESTART VELOCITIES SMD 1991100 -17.1227 -4.87932 -13.7519 0 0 -271.363 PRESSURE: 1991100 -11935.1 -88.9409 -6.61312 -88.9409 -11391.2 328.999 8.384 328.264 -12909.6 GPRESSURE: 1991100 470.861 74.9844 243.058 178.051 634.17 86.8961 96.9459 151.827 -802.978 PRESSAVG: 1991100 687.536 49.7623 32.9692 49.7623 597.117 56.7424 41.4588 51.5985 -1288.09 GPRESSAVG: 1991100 688.684 63.1105 33.2892 49.6372 604.401 54.5429 39.1812 38.7598 -1286.81 ENERGY: 1991100 6434.8758 12291.5635 5014.3857 257.2740 -113593.2368 1278.0328 0.8872 0.0000 35325.6014 -52990.6164 309.5009 -88316.2178 -52800.8906 309.8998 -12078.6283 100.6841 455526.8603 -1.1449 2.0911 SMD 1991200 -17.3688 -5.11862 -13.8212 0 0 -247.62 PRESSURE: 1991200 -11637.2 -82.5303 457.739 -82.5303 -11013.6 353.071 474.204 355.053 -13009.6 GPRESSURE: 1991200 764.356 44.8384 336.105 99.0282 959.927 199.203 374.965 -11.3984 -1105.57 PRESSAVG: 1991200 546.442 72.6881 74.0446 72.6881 599.059 71.0977 90.8847 71.2236 -1118 GPRESSAVG: 1991200 539.677 70.5085 66.3202 67.0223 600.397 82.2951 84.9612 73.0041 -1120.7 ENERGY: 1991200 6445.3803 12264.8569 5033.3458 234.7089 -113488.6813 1210.9185 1.1608 0.0000 35306.3173 -52991.9928 309.3320 -88298.3101 -52800.8308 309.8373 -11886.7744 206.2374 455674.4121 9.1669 6.4589 LDB: ============= START OF LOAD BALANCING ============== 16795.1 LDB: ============== END OF LOAD BALANCING =============== 16795.1 SMD 1991300 -17.6278 -4.49742 -14.7925 0 -0 89.4696 PRESSURE: 1991300 -11583 64.1313 -25.6705 64.1313 -11149 236.758 -18.4944 232.963 -13218.4 GPRESSURE: 1991300 747.03 30.5406 -92.4392 52.2483 804.065 116.38 10.8942 -60.1205 -1304.2 PRESSAVG: 1991300 582.754 130.155 87.0129 130.155 616.347 -35.603 100.051 -37.2612 -1209.16 GPRESSAVG: 1991300 585.717 110.238 91.6592 141.261 617.352 -44.136 102.91 -30.1632 -1216.4 ENERGY: 1991300 6424.7917 12281.9228 5028.7072 244.3000 -113256.7043 1093.8166 1.8104 0.0000 35069.8010 -53111.5546 307.2598 -88181.3556 -52928.1435 308.7424 -11983.4649 82.2993 455896.9841 -3.3518 -4.4441 LDB: ============= START OF LOAD BALANCING ============== 16797.4 LDB: TIME 16797.4 LOAD: AVG 1.50282 MAX 1.54602 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22122 LDB: TIME 16797.4 LOAD: AVG 1.50282 MAX 1.54602 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22122 LDB: ============== END OF LOAD BALANCING =============== 16797.5 SMD 1991400 -17.3617 -4.7977 -15.3764 0 -0 291.954 PRESSURE: 1991400 -11241.6 326.082 -39.0832 326.082 -11541.4 10.1828 -35.3756 -0.0869492 -13195.4 GPRESSURE: 1991400 1184.46 195.232 -13.3673 78.6682 848.182 114.565 162.326 6.65553 -1168.24 PRESSAVG: 1991400 613.046 188.268 105.381 188.268 577.244 -37.9946 106.064 -42.5949 -1192.34 GPRESSAVG: 1991400 615.066 191.292 103.444 182.731 575.534 -26.093 98.7383 -48.8567 -1191.69 ENERGY: 1991400 6298.8780 12138.7283 5034.3059 266.7341 -113788.8129 1424.5146 1.6408 0.0000 35463.8824 -53160.1288 310.7125 -88624.0112 -52964.4148 309.1714 -11992.7623 288.1352 455365.8563 -0.6827 -0.3632 SMD 1991500 -17.0814 -4.80626 -14.6571 0 -0 41.7382 PRESSURE: 1991500 -11628.9 540.926 -138.084 540.926 -12145.2 -227.292 -128.391 -230.921 -13712.1 GPRESSURE: 1991500 615.403 490.134 98.9106 328.853 160.217 -190.014 46.8327 45.3945 -1732.21 PRESSAVG: 1991500 777.044 175.302 68.6476 175.302 520.852 -103.982 76.8615 -110.981 -1303.43 GPRESSAVG: 1991500 770.489 188.162 71.6835 160.271 516.51 -118.207 90.7328 -99.0076 -1292.66 ENERGY: 1991500 6434.2956 12215.5624 5045.1724 251.5097 -113586.4425 1252.7558 1.3935 0.0000 35220.6923 -53165.0609 308.5818 -88385.7532 -52981.3331 309.0624 -12495.3955 -318.8638 456141.2465 -1.8456 -1.8878 SMD 1991600 -16.9815 -4.56775 -14.1569 0 0 -132.404 PRESSURE: 1991600 -11873.2 169.779 -85.7236 169.779 -12286.9 -138.308 -82.2129 -145.001 -13617.2 GPRESSURE: 1991600 643.484 44.8519 61.4533 3.27881 -59.8671 -228.804 -18.3897 -262.886 -1419.87 PRESSAVG: 1991600 758.199 223.695 74.8879 223.695 479.048 -0.347147 80.9018 -7.2175 -1199.59 GPRESSAVG: 1991600 763.516 224.537 64.1361 231.617 484.42 6.33357 77.9265 -18.0116 -1201.52 ENERGY: 1991600 6429.6453 12224.5908 5036.1807 247.2358 -113230.5536 1009.9859 0.8064 0.0000 35107.2684 -53174.8404 307.5881 -88282.1088 -52989.2377 308.1958 -12592.4271 -278.7516 457004.7121 12.5527 15.4705 SMD 1991700 -17.0424 -4.5229 -13.9252 0 0 -213.232 PRESSURE: 1991700 -11968.8 98.2513 -167.548 98.2513 -11653.8 132.408 -163.704 126.491 -14064.5 GPRESSURE: 1991700 302.127 -55.3174 25.4487 -138.016 591.693 83.3097 -136.332 181.599 -1705.85 PRESSAVG: 1991700 675.782 137.9 145.33 137.9 423.463 112.561 146.949 107.197 -1136.73 GPRESSAVG: 1991700 677.673 132.607 145.355 142.433 417.404 108.86 148.158 97.9526 -1144.2 ENERGY: 1991700 6429.8236 12266.4800 5081.3869 267.5389 -113406.3116 1149.0368 0.7951 0.0000 35045.4418 -53165.8085 307.0464 -88211.2503 -52978.9280 308.3879 -12562.3991 -270.6765 456617.4822 -12.4936 -16.3745 SMD 1991800 -16.9214 -4.25254 -14.0321 0 0 -176.459 PRESSURE: 1991800 -11191.7 351.076 -74.762 351.076 -11785.2 358.821 -66.4352 354.677 -13348.7 GPRESSURE: 1991800 930.403 283.793 86.7889 203.425 300.053 192.517 11.2287 203.664 -1243.72 PRESSAVG: 1991800 727.03 169.995 105.537 169.995 606.564 142.713 113.751 137.337 -1350.3 GPRESSAVG: 1991800 720.263 172.101 112.186 173.638 598.919 142.762 110.4 150.167 -1350.64 ENERGY: 1991800 6360.4238 12216.0983 5050.5317 248.0604 -113389.4889 1180.9271 1.6543 0.0000 35063.1291 -53268.6642 307.2013 -88331.7933 -53083.4497 308.6483 -12108.5499 -4.4226 455882.1840 -5.5698 -10.4855 SMD 1991900 -16.4369 -4.11202 -14.5191 0 0 -7.61563 PRESSURE: 1991900 -11578.4 268.663 161.915 268.663 -11256.6 70.5799 170.693 59.5139 -14029.7 GPRESSURE: 1991900 408.446 50.908 49.6403 169.807 383.261 119.553 158.802 158.297 -1665.9 PRESSAVG: 1991900 651.24 165.332 65.2964 165.332 660.105 -10.8819 72.1282 -16.1151 -1247.92 GPRESSAVG: 1991900 647.128 165.081 60.7385 165.956 662.819 -3.91277 68.3026 -19.9587 -1245.49 ENERGY: 1991900 6418.9702 12208.9336 5049.9997 272.4848 -113546.4584 1160.2200 1.3069 0.0000 35151.9108 -53282.6325 307.9792 -88434.5434 -53099.5405 308.2872 -12288.2400 -291.3993 456133.2800 21.1422 21.4871 SMD 1992000 -16.4557 -4.15152 -14.772 0 -0 79.9028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1992000 -10967.4 511.365 287.001 511.365 -11232.4 -347.277 295.876 -361.66 -12787 GPRESSURE: 1992000 917.801 264.193 170.957 88.5398 841.65 -381.656 98.7891 -153.452 -866.401 PRESSAVG: 1992000 625.681 195.704 152.216 195.704 575.65 21.0228 159.909 4.30879 -1191.7 GPRESSAVG: 1992000 638.05 201.053 151.363 189.605 578.584 6.89714 159.912 -2.6291 -1200.75 TIMING: 1992000 CPU: 16805.9, 0.0230725/step Wall: 16805.9, 0.0230725/step, 33.7563 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1992000 6280.0085 12190.1871 5059.6298 267.1337 -113842.2604 1441.4813 1.2327 0.0000 35302.5301 -53300.0572 309.2988 -88602.5873 -53114.4658 308.5087 -11662.2443 297.6833 454898.6971 3.2120 5.2941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1992000 WRITING COORDINATES TO DCD FILE AT STEP 1992000 WRITING COORDINATES TO RESTART FILE AT STEP 1992000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1992000 FINISHED WRITING RESTART VELOCITIES SMD 1992100 -16.6695 -4.34101 -14.2004 0 0 -119.001 PRESSURE: 1992100 -11578.3 241.898 7.63185 241.898 -11598.1 -39.7679 16.6209 -41.3522 -13392.8 GPRESSURE: 1992100 509.384 82.1537 -58.7099 141.52 603.721 -60.4121 -61.1927 -149.394 -1324 PRESSAVG: 1992100 654.457 175.702 185.602 175.702 476.964 -49.8321 197.99 -56.1581 -1250.34 GPRESSAVG: 1992100 646.162 170.148 188.039 171.147 497.825 -42.356 201.377 -45.7918 -1247.34 ENERGY: 1992100 6281.1988 12152.3457 5023.3936 266.0019 -113524.7887 1113.4778 1.1730 0.0000 35307.4700 -53379.7280 309.3421 -88687.1980 -53182.0417 308.3651 -12189.7475 -70.2989 455536.4658 -39.6397 -34.4523 SMD 1992200 -17.0615 -4.45092 -14.3585 0 0 -64.4393 PRESSURE: 1992200 -11080.5 225.916 490.417 225.916 -11855.5 190.174 504.988 195.14 -13531.2 GPRESSURE: 1992200 721.69 197.377 292.104 47.1392 461.067 90.473 336.737 116.545 -1353.99 PRESSAVG: 1992200 660.393 77.5676 217.553 77.5676 561.818 94.6142 229.85 95.6288 -1274.09 GPRESSAVG: 1992200 671.007 71.3452 213.87 80.5082 550.234 96.1729 224.786 80.9634 -1267.89 ENERGY: 1992200 6345.9639 12184.8556 5008.1209 251.2385 -113528.0686 1298.0070 1.6257 0.0000 35129.9936 -53308.2634 307.7872 -88438.2570 -53119.7346 308.6261 -12155.7353 -57.0772 454741.5492 -17.2918 -15.5485 SMD 1992300 -17.2993 -4.26266 -14.5242 0 0 -7.24128 PRESSURE: 1992300 -11370 90.6645 237.772 90.6645 -11556.9 36.0709 251.157 42.1751 -13109.4 GPRESSURE: 1992300 964.005 -80.0217 160.605 136.617 780.176 -224.932 217.739 21.9221 -851.938 PRESSAVG: 1992300 812.217 35.8827 123.599 35.8827 495.557 -30.4999 138.307 -27.1354 -1197.06 GPRESSAVG: 1992300 805.784 46.9717 126.583 47.3657 495.308 -31.7373 142.503 -13.2384 -1194.87 ENERGY: 1992300 6366.9651 12207.3997 5023.2034 238.1962 -113324.5058 1039.9525 2.9696 0.0000 35073.4775 -53372.3418 307.2920 -88445.8194 -53184.6225 308.2362 -12012.1118 297.4142 454736.1451 36.9038 35.4091 SMD 1992400 -17.2103 -4.7003 -14.4196 0 0 -43.9251 PRESSURE: 1992400 -10961.1 246.825 52.3305 246.825 -11323.2 262.139 66.4821 259.64 -14076.5 GPRESSURE: 1992400 1145.94 -45.6292 12.6009 19.9595 1164.69 125.514 -124.088 87.8743 -1336.06 PRESSAVG: 1992400 767.341 38.7432 58.1011 38.7432 555.628 -5.46395 72.0255 -0.803939 -1425.37 GPRESSAVG: 1992400 764.287 33.9129 73.4823 38.628 558.001 -1.42995 69.4108 1.18762 -1417.71 ENERGY: 1992400 6362.8322 12259.7541 5047.8066 255.4208 -113611.0828 1158.1428 2.0480 0.0000 35210.0943 -53314.9840 308.4889 -88525.0783 -53130.1895 307.9885 -12120.2323 324.8568 454057.2738 -34.1341 -31.8083 SMD 1992500 -17.1032 -4.69272 -14.3229 0 0 -77.8341 PRESSURE: 1992500 -10975.4 41.1154 43.8745 41.1154 -11944 132.763 53.5618 134.76 -13774.5 GPRESSURE: 1992500 944.283 45.5711 40.4612 -54.5739 439.578 210.861 -146.425 242.862 -1432.87 PRESSAVG: 1992500 846.771 109.486 51.0764 109.486 710.615 -19.5138 63.0344 -17.5478 -1469.14 GPRESSAVG: 1992500 845.76 116.431 45.1126 109.873 704.934 -15.6409 68.5635 -28.6066 -1479.85 ENERGY: 1992500 6386.5264 12250.7733 4974.0320 252.3370 -113163.7641 1023.7878 2.1368 0.0000 34976.5382 -53297.6325 306.4427 -88274.1707 -53113.7941 308.8352 -12231.3086 -16.3351 454562.5046 29.4156 23.6144 SMD 1992600 -16.8465 -4.45735 -14.5373 0 0 -3.72519 PRESSURE: 1992600 -10726.8 -30.4058 210.445 -30.4058 -12081.7 -342.895 223.264 -343.208 -13415.7 GPRESSURE: 1992600 1155.35 -29.6375 285.241 121.123 515.146 -156.95 52.2098 -118.019 -1102.67 PRESSAVG: 1992600 818.778 57.9569 170.845 57.9569 594.773 -73.4439 181.479 -72.8184 -1454.21 GPRESSAVG: 1992600 819.311 57.5503 166.895 49.1186 588.027 -79.1818 173.254 -62.6135 -1455.19 ENERGY: 1992600 6385.1436 12303.9623 5000.9338 248.7302 -113577.2025 1421.9911 1.1595 0.0000 35070.8122 -53144.4698 307.2686 -88215.2820 -52964.4951 307.9656 -12074.7174 189.2762 454914.1884 -13.5519 -15.9522 SMD 1992700 -16.9614 -4.08613 -14.7024 0 -0 53.274 PRESSURE: 1992700 -12168.9 -265.992 -118.467 -265.992 -12192.4 -55.0044 -106.845 -55.1866 -13626.1 GPRESSURE: 1992700 325.568 -114.324 -109.317 29.0042 374.556 18.1906 -300.217 -36.1357 -1612.56 PRESSAVG: 1992700 813.302 6.74346 21.6202 6.74346 541.407 -66.2028 32.522 -70.6344 -1374.61 GPRESSAVG: 1992700 819.712 11.7146 22.8444 3.32927 548.955 -64.634 51.1225 -69.6256 -1373.9 ENERGY: 1992700 6557.9733 12263.9623 5019.1492 253.6454 -113803.8174 1397.2945 2.0806 0.0000 35146.4406 -53163.2716 307.9313 -88309.7122 -52974.9156 308.9705 -12662.4510 -304.1470 455144.3916 -6.6342 -1.7441 SMD 1992800 -17.0656 -3.78151 -14.8627 0 -0 108.646 PRESSURE: 1992800 -10863.9 111.554 75.9716 111.554 -10823.6 -132.495 92.5311 -133.706 -12727.5 GPRESSURE: 1992800 1174.14 22.8026 98.1725 -37.3999 1207.77 -97.3061 -11.3748 -77.6563 -655.306 PRESSAVG: 1992800 728.931 -8.39896 114.745 -8.39896 532.299 -17.2598 131.212 -18.2321 -1241.36 GPRESSAVG: 1992800 721.373 -19.4743 112.051 -6.59992 528.132 -25.4365 109.82 -26.2625 -1237.99 ENERGY: 1992800 6324.5638 12320.1562 5039.5289 257.1306 -113679.9545 1390.3977 2.6495 0.0000 35219.2167 -53126.3113 308.5689 -88345.5280 -52944.3246 309.3373 -11471.6470 575.5350 455793.7229 6.6239 3.8380 SMD 1992900 -16.6266 -3.53312 -14.8034 0 -0 87.6992 PRESSURE: 1992900 -11799.1 -9.98373 234.874 -9.98373 -12158.9 -273.526 247.859 -266.594 -13317.1 GPRESSURE: 1992900 440.978 22.9152 306.08 -30.9661 79.0727 -99.8681 129.262 -92.483 -1345.13 PRESSAVG: 1992900 720.849 -13.4334 137.881 -13.4334 643.52 -60.5798 153.276 -54.4178 -1277.23 GPRESSAVG: 1992900 724.656 -7.52041 136.764 -13.5628 649.233 -48.5025 162.475 -47.0977 -1286.48 ENERGY: 1992900 6557.3692 12266.2096 5003.0507 256.0392 -113460.5574 1095.0392 1.9077 0.0000 35141.8434 -53139.0985 307.8910 -88280.9419 -52957.2305 309.2581 -12425.0253 -275.0261 455858.7271 29.0456 29.1369 SMD 1993000 -16.5539 -3.67667 -14.6841 0 -0 45.8737 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1993000 -11502.5 -105.903 -249.333 -105.903 -11693.7 -28.41 -241.403 -26.3349 -13173.5 GPRESSURE: 1993000 385.501 -110.215 -34.012 -73.4257 550.644 123.044 72.2579 -28.9841 -1204.03 PRESSAVG: 1993000 777.202 175.241 108.646 175.241 542.779 -138.137 117.814 -132.149 -1234.94 GPRESSAVG: 1993000 784.202 161.239 109.347 176.644 536.152 -139.115 119.947 -132.918 -1227.33 TIMING: 1993000 CPU: 16828.8, 0.0229183/step Wall: 16828.8, 0.0229183/step, 33.5243 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1993000 6358.3953 12283.4272 5079.7484 225.3038 -113223.4073 988.0431 0.8742 0.0000 35177.2295 -53110.3857 308.2010 -88287.6153 -52927.3865 309.1752 -12123.2437 -89.2941 456255.4836 28.3461 31.0071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1993000 WRITING COORDINATES TO DCD FILE AT STEP 1993000 WRITING COORDINATES TO RESTART FILE AT STEP 1993000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1993000 FINISHED WRITING RESTART VELOCITIES SMD 1993100 -16.8404 -3.84382 -14.3653 0 0 -65.2098 PRESSURE: 1993100 -11554.7 375.766 -81.3818 375.766 -11438.9 -457.772 -67.3152 -455.491 -13718.3 GPRESSURE: 1993100 606.818 153.157 32.9642 201.014 721.193 -264.66 146.352 -514.097 -1238.96 PRESSAVG: 1993100 711.749 61.2156 52.532 61.2156 575.394 -110.465 61.8096 -110.592 -1271.64 GPRESSAVG: 1993100 705.136 70.5422 53.6546 66.1402 576.943 -116.522 53.4871 -110.78 -1268.72 ENERGY: 1993100 6412.0933 12123.4028 5049.3787 241.4838 -113599.8265 1460.7697 1.5167 0.0000 35150.3580 -53160.8235 307.9656 -88311.1814 -52971.5042 308.5401 -12237.3325 29.6853 454605.1932 5.1675 4.4537 SMD 1993200 -16.9381 -3.73665 -14.3736 0 0 -62.6607 PRESSURE: 1993200 -11625.2 62.7633 191.127 62.7633 -11559.3 -279.104 198.111 -277.121 -13703.3 GPRESSURE: 1993200 602.571 13.513 -64.4072 160.085 468.93 -110.747 -8.71 -265.504 -1130.65 PRESSAVG: 1993200 708.729 125.789 80.0674 125.789 464.496 -126.405 90.7161 -124.884 -1242.52 GPRESSAVG: 1993200 701.65 131.327 76.4367 116.985 460.688 -126.315 84.3885 -129.516 -1242.4 ENERGY: 1993200 6410.3112 12152.9689 4989.7486 261.2069 -113203.0830 1024.2496 1.6322 0.0000 35149.7251 -53213.2405 307.9600 -88362.9656 -53029.2803 308.6039 -12295.9327 -19.7161 455198.6606 -23.0995 -26.6882 SMD 1993300 -16.7976 -3.67764 -14.5069 0 0 -16.6944 PRESSURE: 1993300 -11183.4 -47.3853 127.474 -47.3853 -11129.6 -89.6477 132.276 -88.7071 -13328.5 GPRESSURE: 1993300 790.647 64.2523 -139.933 47.7021 621.861 -139.205 -96.1873 -37.0877 -1161.91 PRESSAVG: 1993300 751.641 19.2235 21.1927 19.2235 497.463 -111.223 25.8402 -108.87 -1237.76 GPRESSAVG: 1993300 759.876 14.1912 19.211 22.737 496.017 -113.671 41.4145 -107.77 -1244.44 ENERGY: 1993300 6394.6865 12300.7820 5037.5831 250.5062 -113363.4458 1233.9311 1.3246 0.0000 35069.1692 -53075.4630 307.2542 -88144.6322 -52888.3681 308.7773 -11880.4988 83.5327 454747.3375 3.7799 3.8171 SMD 1993400 -16.9242 -3.75263 -14.7701 0 -0 74.3811 PRESSURE: 1993400 -11506.6 314.144 18.5754 314.144 -11768.5 -127.081 13.6967 -115.447 -13146.4 GPRESSURE: 1993400 442.76 144.531 -109.515 123.542 162.64 41.1023 -73.3843 57.4407 -1334.04 PRESSAVG: 1993400 686.312 72.5675 140.499 72.5675 585.309 -168.256 139.714 -160.783 -1177.41 GPRESSAVG: 1993400 687.064 71.4327 139.011 76.294 585.803 -168.069 142.746 -157.493 -1175.78 ENERGY: 1993400 6378.7953 12170.4200 5040.1387 250.1028 -112946.1003 914.4729 2.2191 0.0000 35107.8258 -53082.1258 307.5929 -88189.9516 -52901.4408 308.6262 -12140.4994 -242.8805 455870.7031 31.4030 32.3621 SMD 1993500 -16.8154 -3.93032 -14.5178 0 0 -13.624 PRESSURE: 1993500 -10689.6 408.543 546.025 408.543 -11243.9 -538.54 549.549 -533.173 -13263.7 GPRESSURE: 1993500 957.29 322.229 239.931 226.386 878.59 -348.132 398.495 -261.237 -1223.9 PRESSAVG: 1993500 693.047 190.681 122.399 190.681 463.023 -140.587 120.237 -133.784 -1191.49 GPRESSAVG: 1993500 695.268 191.058 125.385 177.736 465.905 -129.432 117.438 -148.671 -1187.88 ENERGY: 1993500 6389.0139 12159.7959 5080.2927 240.1729 -113461.1042 1307.0393 0.9527 0.0000 35135.1710 -53148.6658 307.8325 -88283.8368 -52964.9456 308.6933 -11732.3961 203.9925 455136.3905 -11.8072 -8.9019 SMD 1993600 -16.7908 -3.76985 -14.2928 0 0 -92.1382 PRESSURE: 1993600 -11596.8 367.798 -57.8126 367.798 -11964.8 115.908 -52.8191 113.198 -13700 GPRESSURE: 1993600 835.929 177.443 -74.2561 126.073 456.676 40.0115 13.7617 56.6319 -1460.09 PRESSAVG: 1993600 838.162 153.946 181.553 153.946 497.595 -145.625 190.142 -144.84 -1236.98 GPRESSAVG: 1993600 839.093 147.277 186.227 177.001 506.125 -161.756 187.362 -134.8 -1240.48 ENERGY: 1993600 6565.0044 12282.9110 5075.5887 239.8950 -113383.7686 1119.3888 2.1364 0.0000 34950.7745 -53148.0698 306.2169 -88098.8444 -52972.9229 308.7129 -12420.5193 -55.8275 455839.6551 32.9256 34.9134 SMD 1993700 -16.9647 -3.73429 -14.1359 0 0 -146.992 PRESSURE: 1993700 -11855.6 520.217 466.891 520.217 -11866 -147.514 476.031 -150.912 -13558.4 GPRESSURE: 1993700 526.779 183.936 360.881 311.328 440.001 -33.0859 141.663 -30.1584 -1333.51 PRESSAVG: 1993700 705.381 147.26 117.374 147.26 563.323 -0.108318 123.099 -0.31874 -1289.29 GPRESSAVG: 1993700 704.25 167.893 121.978 128.912 558.381 4.93091 116.645 1.86381 -1278.34 ENERGY: 1993700 6416.9912 12288.9514 5015.1163 272.2030 -113338.9492 1007.5633 1.2414 0.0000 35071.4984 -53265.3841 307.2747 -88336.8825 -53086.3777 308.4151 -12426.6850 -122.2415 455793.3600 -6.8606 -5.2352 SMD 1993800 -16.7813 -3.68737 -14.1734 0 0 -134.287 PRESSURE: 1993800 -11658 181.479 14.2072 181.479 -11498.2 36.8664 17.7251 40.2662 -12934.3 GPRESSURE: 1993800 864.435 58.3166 -199.943 -3.55111 631.798 -156.646 11.4409 22.5049 -785.15 PRESSAVG: 1993800 631.519 47.1169 66.0813 47.1169 518.29 -100.892 72.3622 -100.678 -1189.13 GPRESSAVG: 1993800 629.231 37.8978 59.4797 47.7243 509.029 -98.4166 82.9617 -104.324 -1200.85 ENERGY: 1993800 6460.0370 12231.9957 4966.3350 235.2758 -113646.4065 1326.5181 1.4248 0.0000 35131.8874 -53292.9327 307.8037 -88424.8201 -53108.9149 309.0502 -12030.1493 237.0277 454668.9465 -13.1074 -20.8644 SMD 1993900 -16.528 -3.87382 -14.1526 0 0 -141.877 PRESSURE: 1993900 -11504.9 229.175 -217.337 229.175 -11389 256.244 -209.78 265.371 -13918 GPRESSURE: 1993900 806.643 282.419 -223.661 247.579 1132.87 173.468 -112.291 309.15 -1620.6 PRESSAVG: 1993900 646.35 1.80359 52.2032 1.80359 529.024 -126.245 56.1209 -121.207 -1193.55 GPRESSAVG: 1993900 643.825 -5.16573 57.0162 5.28273 537.258 -127.247 60.1924 -116.877 -1186.43 ENERGY: 1993900 6335.1580 12083.5315 5071.0466 236.5850 -113552.9720 1200.2776 1.4865 0.0000 35303.1531 -53321.7335 309.3043 -88624.8867 -53132.3362 308.6405 -12270.6261 106.3031 455172.1165 -6.0597 -1.7825 SMD 1994000 -17.0936 -3.96558 -14.352 0 0 -72.9511 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1994000 -11714.8 171.075 -16.4953 171.075 -11440.1 255.564 -15.9145 257.601 -13904.1 GPRESSURE: 1994000 458.421 386.689 181.471 145.987 396.637 181.953 -25.7997 255.683 -1966.73 PRESSAVG: 1994000 670.569 148.212 61.3232 148.212 436.876 -102.299 64.349 -94.2015 -1128.66 GPRESSAVG: 1994000 675.137 156.771 63.2784 145.345 441.503 -101.556 54.7307 -86.5491 -1137.42 TIMING: 1994000 CPU: 16851.7, 0.0229134/step Wall: 16851.7, 0.0229134/step, 33.5109 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1994000 6358.3100 12246.8453 5042.2906 254.9388 -113480.6076 1122.5380 0.6850 0.0000 35150.8713 -53304.1285 307.9701 -88454.9998 -53124.0215 308.8954 -12352.9859 -370.5581 455036.0886 -7.0707 -6.9270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1994000 WRITING COORDINATES TO DCD FILE AT STEP 1994000 WRITING COORDINATES TO RESTART FILE AT STEP 1994000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1994000 FINISHED WRITING RESTART VELOCITIES SMD 1994100 -16.8584 -4.23653 -14.2429 0 0 -111.191 PRESSURE: 1994100 -11422.4 321.547 319.938 321.547 -11723 -178.831 323.998 -176.427 -13497 GPRESSURE: 1994100 815.558 280.919 233.91 106.007 570.87 19.8852 327.435 -91.9389 -1328.91 PRESSAVG: 1994100 598.553 114.042 89.5432 114.042 564.269 -147.795 92.1847 -143.525 -1171.44 GPRESSAVG: 1994100 593.223 119.765 77.948 112.68 554.746 -145.099 85.7754 -142.492 -1163.79 ENERGY: 1994100 6280.1494 12200.2594 5025.0015 261.0123 -113228.0934 953.6750 0.9533 0.0000 35306.3119 -53200.7307 309.3319 -88507.0426 -53010.9882 309.0871 -12214.1241 19.1718 454568.7921 -2.8730 -5.2746 SMD 1994200 -16.5179 -4.09 -14.643 0 -0 27.4446 PRESSURE: 1994200 -12352.2 12.6292 -74.1862 12.6292 -12248.7 151.145 -72.6824 154.216 -13456.5 GPRESSURE: 1994200 251.631 -89.0662 88.203 112.74 158.704 76.3029 -138.074 -24.0606 -1475.12 PRESSAVG: 1994200 651.243 36.3086 -42.5149 36.3086 471.645 -116.791 -40.78 -113.53 -1137.31 GPRESSAVG: 1994200 654.113 31.0355 -25.8418 41.3623 481.325 -117.001 -42.4421 -119.451 -1147.88 ENERGY: 1994200 6364.9887 12356.1068 4971.2658 256.0904 -113474.6096 1145.6005 1.2211 0.0000 35217.8098 -53161.5265 308.5565 -88379.3363 -52973.9801 309.6251 -12685.8010 -354.9283 455168.1586 -4.8084 -4.1463 SMD 1994300 -16.555 -3.87853 -14.8418 0 -0 96.145 PRESSURE: 1994300 -11528.7 -117.75 175.483 -117.75 -11668.6 103.064 178.574 99.0617 -13297 GPRESSURE: 1994300 663.892 47.6143 284.326 -36.6149 642.247 55.0388 -4.32903 46.1626 -1107.48 PRESSAVG: 1994300 654.449 80.4523 2.97343 80.4523 556.054 -29.6527 3.37843 -29.7578 -1241.48 GPRESSAVG: 1994300 652.273 72.9166 -8.14974 84.6092 545.119 -30.8379 10.4407 -25.5071 -1234.25 ENERGY: 1994300 6362.8781 12226.8176 4994.9141 245.4846 -113482.4308 1172.3437 1.0689 0.0000 35246.8596 -53232.0642 308.8111 -88478.9238 -53052.0600 309.0880 -12164.7684 66.2192 454940.3340 -10.3261 -12.2873 SMD 1994400 -16.3799 -3.77578 -14.5395 0 0 -9.20203 PRESSURE: 1994400 -11684.6 -47.8429 -49.642 -47.8429 -12076.6 -4.00429 -42.3685 -9.87194 -13484.8 GPRESSURE: 1994400 555.916 -31.5658 30.4168 156.21 341.807 -20.0001 -0.629135 84.8616 -1391.14 PRESSAVG: 1994400 726.845 107.473 55.5147 107.473 462.42 2.26205 60.8626 -0.432972 -1194.66 GPRESSAVG: 1994400 729.134 109.108 60.211 96.4944 461.641 10.7585 62.3231 -8.05458 -1195.69 ENERGY: 1994400 6338.3886 12213.2649 5045.8285 246.2302 -113254.7183 1082.7037 1.5706 0.0000 35100.2127 -53226.5192 307.5262 -88326.7318 -53040.4728 308.6139 -12415.3195 -164.4716 454175.6611 -1.7976 -1.6379 SMD 1994500 -16.4103 -3.89989 -14.3581 0 0 -72.5682 PRESSURE: 1994500 -11852.1 -106.626 280.588 -106.626 -12167.9 113.273 292.183 97.4535 -13139.7 GPRESSURE: 1994500 239.962 -236.81 284.134 -165.356 154.168 24.507 310.22 21.8689 -1262.61 PRESSAVG: 1994500 763.917 52.0706 165.929 52.0706 576.908 9.85363 175.421 -3.12274 -1299.66 GPRESSAVG: 1994500 760.809 41.7199 164.321 61.5412 584.796 -3.31544 169.381 0.217555 -1293.85 ENERGY: 1994500 6294.2394 12365.4842 5013.1530 256.7560 -113527.2293 1102.7373 2.2138 0.0000 35188.1668 -53304.4787 308.2968 -88492.6455 -53119.4363 308.8086 -12386.5788 -289.4938 453781.3927 13.7219 17.2523 SMD 1994600 -16.4261 -3.81774 -14.2222 0 0 -120.114 PRESSURE: 1994600 -11320 -111.872 146.401 -111.872 -11247.2 175.827 163.023 159.021 -13602.2 GPRESSURE: 1994600 755.945 -157.767 -77.8031 -275.563 719.464 -14.6513 162.374 -35.1318 -1309.83 PRESSAVG: 1994600 683.267 -13.7192 21.4618 -13.7192 616.865 51.4477 33.7684 34.9278 -1294.81 GPRESSAVG: 1994600 680.176 2.49635 14.6145 -25.0744 615.813 50.3231 38.0806 34.3405 -1300.72 ENERGY: 1994600 6301.1251 12219.8717 4993.0789 259.0993 -113381.7919 1189.1401 3.8442 0.0000 35107.4302 -53308.2024 307.5895 -88415.6326 -53117.3637 308.3107 -12056.4652 55.1945 454433.3252 1.7752 -1.5776 SMD 1994700 -16.2525 -3.74503 -14.0852 0 0 -168.084 PRESSURE: 1994700 -11698.2 -207.363 61.1329 -207.363 -11710.5 129.433 72.8227 110.424 -13540.1 GPRESSURE: 1994700 608.021 -253.137 93.3181 -130.252 452.881 -64.4514 86.4975 54.2788 -1259.98 PRESSAVG: 1994700 718.218 34.4624 139.608 34.4624 570.946 8.87478 152.967 -8.98336 -1294.92 GPRESSAVG: 1994700 721.72 31.5117 145.347 32.1168 573.53 19.5167 137.834 -7.53303 -1294.7 ENERGY: 1994700 6421.2677 12198.2418 5056.4210 239.1449 -113310.6247 1046.8769 2.8185 0.0000 35038.3469 -53307.5069 306.9842 -88345.8539 -53124.3507 307.5805 -12316.2574 -66.3586 454738.4484 -1.9174 0.1835 SMD 1994800 -16.0401 -4.00121 -14.3755 0 0 -67.5816 PRESSURE: 1994800 -11801.3 -3.59365 -292.118 -3.59365 -11589.8 116.674 -279.657 104.456 -13315.6 GPRESSURE: 1994800 692.377 -19.0524 -172.174 130.432 702.843 37.9378 16.9476 -56.8242 -1167.52 PRESSAVG: 1994800 748.605 -6.11186 -6.10959 -6.11186 600.304 -68.215 6.00673 -83.8209 -1295.11 GPRESSAVG: 1994800 752.833 -5.76398 -3.02959 7.03939 595.784 -78.5946 16.0316 -83.4674 -1296.31 ENERGY: 1994800 6369.5539 12121.4722 5044.6633 242.1467 -113230.3145 1080.9936 1.5659 0.0000 35011.5476 -53358.3713 306.7494 -88369.9189 -53180.8835 307.8532 -12235.5929 75.8995 454658.6670 17.9321 17.4345 SMD 1994900 -16.6646 -3.85959 -14.5465 0 0 -8.52659 PRESSURE: 1994900 -11768.1 -72.1782 5.3327 -72.1782 -11788 -170.215 10.6286 -176.131 -13472 GPRESSURE: 1994900 809.959 -43.3017 -174.838 -64.794 664.714 59.3485 -214.044 -157.717 -1148.45 PRESSAVG: 1994900 615.997 -28.9486 54.5376 -28.9486 572.668 -50.7376 64.9071 -61.7239 -1228.34 GPRESSAVG: 1994900 613.445 -27.2606 52.5196 -34.3471 578.601 -45.6493 65.6327 -66.3405 -1227.8 ENERGY: 1994900 6280.3351 12284.6939 5021.0015 260.2870 -113334.3936 1186.2100 1.2477 0.0000 34963.8655 -53336.7531 306.3316 -88300.6186 -53156.9935 307.6830 -12342.7036 108.7420 455435.6053 -13.2257 -11.9171 SMD 1995000 -16.8885 -3.99853 -14.6417 0 -0 24.2297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1995000 -11777.4 -52.1586 288.203 -52.1586 -11919.4 199.245 292.422 193.666 -13828.7 GPRESSURE: 1995000 575.591 -150.884 27.401 -176.515 742.11 148.47 24.055 59.6519 -1205.9 PRESSAVG: 1995000 738.281 19.1856 171.177 19.1856 598.044 -75.6999 172.592 -79.8072 -1341.89 GPRESSAVG: 1995000 733.053 24.9685 167.015 14.5059 603.962 -79.4691 166.307 -84.3296 -1341.4 TIMING: 1995000 CPU: 16874.7, 0.0229575/step Wall: 16874.7, 0.0229575/step, 33.5689 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1995000 6360.8294 12154.4427 4978.8505 249.5168 -113161.7441 958.2422 1.9363 0.0000 35219.9815 -53237.9449 308.5756 -88457.9263 -53049.1098 308.4358 -12508.5043 37.2685 454564.4402 -1.8555 -1.4617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1995000 WRITING COORDINATES TO DCD FILE AT STEP 1995000 WRITING COORDINATES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART VELOCITIES SMD 1995100 -16.5773 -3.66364 -14.3635 0 0 -72.7936 PRESSURE: 1995100 -11517.6 -237.696 -86.5608 -237.696 -11705.8 188.136 -77.6046 170.507 -13913.9 GPRESSURE: 1995100 659.769 -162.219 -101.029 -4.05504 697.024 50.7936 -46.2819 127.013 -1313.64 PRESSAVG: 1995100 627.464 -29.7491 164.82 -29.7491 749.802 -76.3446 171.673 -87.3995 -1364.26 GPRESSAVG: 1995100 628.086 -33.5724 166.023 -19.9363 739.339 -79.123 195.569 -80.9069 -1366.15 ENERGY: 1995100 6316.4199 12179.8046 5065.7685 256.9882 -113421.4454 1242.4115 2.9487 0.0000 35148.3044 -53208.7997 307.9476 -88357.1041 -53016.8390 308.3826 -12379.0774 14.3844 455696.8480 4.3344 0.4244 SMD 1995200 -16.4268 -3.69596 -14.1002 0 0 -164.598 PRESSURE: 1995200 -11860.8 -198.645 492.455 -198.645 -11411.3 -367.708 500.266 -381.13 -13831.6 GPRESSURE: 1995200 215.163 -158.02 260.216 -15.8397 660.097 -290.435 381.601 -169.531 -1523.24 PRESSAVG: 1995200 681.031 -54.8968 125.176 -54.8968 775.363 -130.586 131.639 -150.451 -1379.16 GPRESSAVG: 1995200 680.006 -52.0533 121.331 -64.0278 767.464 -136.1 127.287 -145.597 -1381.84 ENERGY: 1995200 6379.5356 12182.6409 4998.9193 250.0574 -113224.5970 990.8699 1.9297 0.0000 35150.7308 -53269.9135 307.9688 -88420.6442 -53084.0939 308.6313 -12367.8915 -215.9948 454941.5709 25.7457 21.8767 LDB: ============= START OF LOAD BALANCING ============== 16887 LDB: ============== END OF LOAD BALANCING =============== 16887 SMD 1995300 -16.7626 -4.10068 -14.4447 0 0 -45.2674 PRESSURE: 1995300 -10708.7 -143.073 476.466 -143.073 -11192.5 280.891 478.003 271.819 -13366.3 GPRESSURE: 1995300 1108.68 -198.327 246.592 6.62542 1072.95 98.8834 437.164 -47.2645 -1070.59 PRESSAVG: 1995300 641.401 -103.407 165.416 -103.407 653.628 -109.314 170.963 -121.097 -1267.7 GPRESSAVG: 1995300 644.928 -105.095 167.146 -97.3621 658.919 -96.4288 164.235 -122.768 -1264.13 ENERGY: 1995300 6287.0329 12257.7316 5041.5544 236.6571 -113925.0118 1515.3991 1.2357 0.0000 35306.0435 -53279.3576 309.3296 -88585.4010 -53097.7096 308.6927 -11755.8324 370.3464 454386.9361 9.1110 13.2386 LDB: ============= START OF LOAD BALANCING ============== 16889.3 LDB: TIME 16889.3 LOAD: AVG 1.49947 MAX 1.53828 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2161 LDB: TIME 16889.3 LOAD: AVG 1.49947 MAX 1.53828 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2161 LDB: ============== END OF LOAD BALANCING =============== 16889.3 SMD 1995400 -16.9259 -4.32271 -14.6703 0 -0 32.7716 PRESSURE: 1995400 -11699.4 90.7414 197.238 90.7414 -11501.5 106.688 209.514 100.46 -13949.8 GPRESSURE: 1995400 377.614 242.992 50.1107 22.7089 650.213 -76.0959 273.503 -22.5346 -1752.51 PRESSAVG: 1995400 531.06 37.2659 88.8679 37.2659 643.955 -100.578 96.9692 -106.11 -1253.97 GPRESSAVG: 1995400 531.87 27.107 95.188 41.5741 650.411 -103.474 86.7133 -107.981 -1256.09 ENERGY: 1995400 6404.8446 12090.3036 5077.7598 253.0814 -113581.2952 1233.3443 1.2890 0.0000 35261.3745 -53259.2980 308.9382 -88520.6725 -53072.3248 308.2996 -12383.5773 -241.5602 455191.3070 -26.3193 -24.6038 SMD 1995500 -17.1035 -4.21744 -14.366 0 0 -73.312 PRESSURE: 1995500 -11060.1 -237.749 276.237 -237.749 -11445.7 -14.4563 286.695 -17.5948 -13541.4 GPRESSURE: 1995500 945.454 -252.482 155.269 -177.899 937.15 66.2167 432.345 82.013 -1233.12 PRESSAVG: 1995500 632.906 39.9372 85.2284 39.9372 685.151 -8.64472 97.8318 -14.7396 -1300.19 GPRESSAVG: 1995500 633.84 44.0281 92.6987 27.1332 686.011 -1.63832 102.062 -12.2968 -1303.23 ENERGY: 1995500 6331.6476 12299.2767 5067.8418 235.1393 -113667.5200 1242.8680 1.1793 0.0000 35257.0062 -53232.5611 308.9000 -88489.5674 -53046.0275 307.5077 -12015.7289 216.4960 454858.5724 5.9565 5.5392 SMD 1995600 -16.831 -4.49054 -14.494 0 0 -29.1837 PRESSURE: 1995600 -11304 -201.078 52.6274 -201.078 -12203 -389.531 64.3995 -382.394 -13808.8 GPRESSURE: 1995600 520.316 -144.796 -65.7687 -46.0744 131.709 -156.008 80.1201 -134.9 -1780.31 PRESSAVG: 1995600 770.929 21.0945 102.128 21.0945 659.723 77.2543 112.388 80.2698 -1377.15 GPRESSAVG: 1995600 775.934 21.0943 86.1952 24.4129 650.128 70.5532 114.418 90.3499 -1371.25 ENERGY: 1995600 6287.8003 12371.5069 5043.8315 274.8406 -113363.1409 1142.3594 2.6777 0.0000 35125.1539 -53114.9706 307.7448 -88240.1245 -52930.7465 308.5394 -12438.5979 -376.0940 455779.6651 17.8343 18.2714 SMD 1995700 -16.6284 -4.93946 -14.036 0 0 -188.619 PRESSURE: 1995700 -11747.7 37.7433 251.767 37.7433 -11812.8 354.459 265.202 350.957 -13778 GPRESSURE: 1995700 371.074 79.7062 27.4582 -22.9986 302.614 267.553 128.952 69.3263 -1480.24 PRESSAVG: 1995700 730.894 -2.03012 139.567 -2.03012 601.584 68.6932 152.826 71.5016 -1367.67 GPRESSAVG: 1995700 725.469 1.55553 140.371 -5.41565 611.659 63.1439 151.413 54.6671 -1366.64 ENERGY: 1995700 6387.0700 12340.3490 4998.0266 259.1916 -113338.7297 1095.2529 2.2658 0.0000 35125.3526 -53131.2211 307.7465 -88256.5737 -52950.9102 309.2572 -12446.1549 -268.8495 454785.2891 -11.7300 -9.8383 SMD 1995800 -16.6914 -4.4733 -13.937 0 0 -223.375 PRESSURE: 1995800 -11725.6 66.3165 92.9143 66.3165 -11435.5 -3.02522 107.606 -3.21172 -13872.9 GPRESSURE: 1995800 825.452 104.256 192.202 100.134 764.996 44.2173 283.847 17.4601 -1452.53 PRESSAVG: 1995800 765.117 -38.4293 115.979 -38.4293 686.922 73.5052 130.716 70.5643 -1312.99 GPRESSAVG: 1995800 765.285 -44.0714 109.506 -31.797 683.689 80.7976 138.271 59.3572 -1312.5 ENERGY: 1995800 6374.9570 12177.1091 5048.5400 246.9344 -113662.4443 1343.7015 2.6943 0.0000 35324.8020 -53143.7061 309.4939 -88468.5081 -52955.7270 309.4429 -12344.6655 45.9716 453488.7127 46.3482 45.4923 SMD 1995900 -16.784 -3.95175 -13.976 0 0 -210.158 PRESSURE: 1995900 -11389.1 115.601 210.641 115.601 -11150.9 -85.4213 226.052 -79.304 -13503 GPRESSURE: 1995900 815.035 -21.9248 384.225 -23.453 1092.91 -142.26 485.991 -163.947 -1064.54 PRESSAVG: 1995900 703.606 -19.0601 137.128 -19.0601 672.347 104.483 155.046 106.304 -1490.96 GPRESSAVG: 1995900 703.352 -16.7886 149.57 -11.3823 668.926 107.454 146.812 106.783 -1487.67 ENERGY: 1995900 6513.5206 12277.7242 4980.1879 254.9828 -113749.3318 1364.9175 2.7893 0.0000 35348.1237 -53007.0858 309.6983 -88355.2094 -52827.9554 309.5033 -12014.3299 281.1366 453560.6720 -38.3355 -38.4648 SMD 1996000 -16.2559 -4.20801 -14.2324 0 0 -121.439 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1996000 -12059.4 236.718 176.081 236.718 -11875.1 160.642 195.073 166.011 -13481.2 GPRESSURE: 1996000 201.384 -60.0131 224.01 102.966 430.669 -47.7095 221.263 -44.9381 -1486.3 PRESSAVG: 1996000 773.752 80.044 138.073 80.044 686.043 35.6656 155.624 42.6822 -1493.08 GPRESSAVG: 1996000 773.85 81.855 141.946 73.0602 685.978 31.6627 152.617 52.017 -1501.23 TIMING: 1996000 CPU: 16897.7, 0.0229741/step Wall: 16897.7, 0.0229741/step, 33.5869 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1996000 6365.4369 12315.3201 4975.0354 253.8164 -113180.1840 984.3153 2.2216 0.0000 35225.4430 -53058.5955 308.6234 -88284.0385 -52872.3304 310.2448 -12471.8715 -284.7494 455374.4898 -11.0936 -13.8020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1996000 WRITING COORDINATES TO DCD FILE AT STEP 1996000 WRITING COORDINATES TO RESTART FILE AT STEP 1996000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1996000 FINISHED WRITING RESTART VELOCITIES SMD 1996100 -16.2097 -4.07407 -14.3869 0 0 -68.1275 PRESSURE: 1996100 -11960.5 -39.2413 50.2868 -39.2413 -11940 81.276 65.6487 95.2292 -13722.8 GPRESSURE: 1996100 343.901 -97.9007 -26.0524 38.0073 338.871 4.18726 120.275 -226.013 -1389.26 PRESSAVG: 1996100 625.209 -14.8165 142.696 -14.8165 713.672 8.21928 159.705 15.5745 -1230.57 GPRESSAVG: 1996100 626.438 -23.7065 127.041 -10.9197 720.865 -0.635504 152.397 28.5029 -1232.2 ENERGY: 1996100 6294.2036 12310.6850 5061.5889 241.5551 -113359.4117 1120.6923 2.1989 0.0000 35296.3518 -53032.1360 309.2447 -88328.4878 -52837.0131 309.2217 -12541.1014 -235.4949 454670.6223 36.1054 38.3683 SMD 1996200 -16.3596 -3.49233 -14.7872 0 -0 70.599 PRESSURE: 1996200 -11618.1 -104.246 475.141 -104.246 -11484.9 157.811 482.097 166.772 -13382.5 GPRESSURE: 1996200 621.035 -49.4639 292.955 -16.0515 787.961 126.465 344.229 269.028 -1117.75 PRESSAVG: 1996200 695.362 -56.8176 214.972 -56.8176 571.047 77.2121 227.029 86.7094 -1209.45 GPRESSAVG: 1996200 695.598 -49.0524 215.646 -66.524 561.732 89.313 234.98 80.1354 -1208.04 ENERGY: 1996200 6377.0300 12257.2777 5028.0796 236.1063 -113429.5405 1122.2716 1.6999 0.0000 35289.1168 -53117.9586 309.1813 -88407.0754 -52936.6017 309.1631 -12161.8346 97.0806 453936.3330 18.9856 16.4313 SMD 1996300 -16.0529 -3.24117 -14.6861 0 -0 35.1087 PRESSURE: 1996300 -11935.8 -129.856 382.505 -129.856 -11428 -45.0798 392.753 -35.1992 -13925.5 GPRESSURE: 1996300 275.864 -109.657 285.205 -63.7946 496.17 -33.8466 98.4556 -172.393 -1436.9 PRESSAVG: 1996300 772.409 -1.69518 162.65 -1.69518 618.149 76.7896 169.292 83.9565 -1336.31 GPRESSAVG: 1996300 767.926 -2.49258 171.222 12.0839 621.199 73.3201 168.35 83.0089 -1332.26 ENERGY: 1996300 6391.4565 12469.1914 5024.4875 250.6799 -113415.5028 1118.2361 2.4441 0.0000 35042.0396 -53116.9675 307.0166 -88159.0071 -52934.4121 310.0962 -12429.7643 -221.6227 454245.6503 18.0840 18.9533 SMD 1996400 -16.1357 -2.73121 -14.9172 0 -0 115.068 PRESSURE: 1996400 -11073.3 -418.087 336.607 -418.087 -11070.3 454.542 338.833 464.463 -13281 GPRESSURE: 1996400 1092.02 -329.116 25.8119 -137.402 1060.98 216.235 255.209 193.846 -892.145 PRESSAVG: 1996400 688.53 -49.392 164.05 -49.392 589.872 171.331 169.455 183.386 -1285.64 GPRESSAVG: 1996400 695.496 -45.501 165.34 -61.433 591.227 163.573 169.423 189.754 -1289.16 ENERGY: 1996400 6388.5531 12288.6292 5049.6106 233.0964 -113254.8116 1085.1082 1.2557 0.0000 35166.2985 -53042.2600 308.1052 -88208.5584 -52863.4387 310.0250 -11808.1792 420.2839 453737.4365 -2.4141 -0.8110 SMD 1996500 -16.3992 -2.3875 -14.7737 0 -0 64.844 PRESSURE: 1996500 -11335.4 -365.204 -65.7722 -365.204 -11354.2 -90.9495 -59.7442 -77.7515 -12879.1 GPRESSURE: 1996500 1096.81 -141.34 7.5727 -63.8732 920.017 20.5011 35.871 14.6184 -551.686 PRESSAVG: 1996500 635.538 -93.0894 103.779 -93.0894 578.653 102.053 108.44 112.799 -1249.7 GPRESSAVG: 1996500 635.412 -86.3144 95.8856 -83.1156 579.916 106.786 115.107 107.812 -1250.33 ENERGY: 1996500 6448.8709 12253.1683 5041.1856 248.2147 -113428.9568 1259.2399 1.1431 0.0000 35233.2508 -52943.8833 308.6918 -88177.1341 -52761.1163 309.2047 -11856.2197 488.3809 453934.4812 -11.8374 -11.6667 SMD 1996600 -16.5533 -2.80926 -14.7691 0 -0 62.9171 PRESSURE: 1996600 -12069.6 -196.415 11.5385 -196.415 -11782.3 37.2457 19.4644 42.4873 -13929.9 GPRESSURE: 1996600 333.062 145.152 101.956 12.1118 387.268 95.2733 -33.5181 -13.6574 -1460.74 PRESSAVG: 1996600 593.531 -18.8375 40.8708 -18.8375 630.369 79.9021 46.7464 88.6848 -1263.61 GPRESSAVG: 1996600 593.987 -28.5237 55.1316 -15.063 627.221 82.1368 45.23 81.3731 -1264.09 ENERGY: 1996600 6482.4862 12212.3742 5064.0799 251.6771 -113289.5746 1210.9037 1.0233 0.0000 35158.9569 -52908.0733 308.0409 -88067.0301 -52726.4592 309.5906 -12593.9160 -246.8043 455292.0010 -13.2356 -14.2953 SMD 1996700 -16.6267 -3.47599 -14.9658 0 -0 130.915 PRESSURE: 1996700 -11399.7 -167.854 186.911 -167.854 -11049 476.097 193.086 475.405 -13488.6 GPRESSURE: 1996700 804.887 123.723 164.173 -63.9065 1118.24 197.908 126.932 389.306 -1094.1 PRESSAVG: 1996700 640.241 -12.2613 187.854 -12.2613 630.37 94.1808 194.978 97.5262 -1246.58 GPRESSAVG: 1996700 632.826 -14.5234 186.254 -20.8259 628.859 91.0161 185.02 90.8649 -1244.21 ENERGY: 1996700 6368.1884 12226.2734 4965.7114 235.4914 -113636.6232 1481.8255 1.2523 0.0000 35375.2379 -52982.6430 309.9358 -88357.8809 -52791.9007 309.4561 -11979.1127 276.3448 454452.5719 8.0098 5.8264 SMD 1996800 -16.6613 -3.9581 -14.6934 0 -0 35.9329 PRESSURE: 1996800 -11183.5 -277.937 -42.2544 -277.937 -11455.4 -65.2009 -31.7246 -70.4696 -13677.1 GPRESSURE: 1996800 927.212 -100.855 35.0671 -167.85 428.358 -127.934 148.462 -191.502 -1329.96 PRESSAVG: 1996800 683.204 -78.0857 169.844 -78.0857 562.257 89.9393 180.507 89.2889 -1256.79 GPRESSAVG: 1996800 684.362 -80.3184 158.151 -78.2655 565.807 99.281 190.243 99.6159 -1261.71 ENERGY: 1996800 6461.8419 12236.2601 5034.8190 262.0196 -113374.0350 1350.5643 1.1768 0.0000 35005.1375 -53022.2158 306.6932 -88027.3533 -52841.4139 308.9882 -12105.3386 8.5350 455103.3737 -3.7755 -3.8480 SMD 1996900 -16.703 -4.56343 -14.593 0 -0 0.698651 PRESSURE: 1996900 -11452.8 399.494 -63.8792 399.494 -11675.8 179.094 -61.2616 174.368 -13550.8 GPRESSURE: 1996900 818.448 119.12 24.6991 328.766 373.537 212.029 31.4453 75.4695 -1261.91 PRESSAVG: 1996900 693.217 31.8944 114.807 31.8944 524.578 -6.57477 120.108 -7.84916 -1138.73 GPRESSAVG: 1996900 698.124 38.6841 121.199 25.3292 521.441 -14.3869 123.669 -6.76331 -1138.45 ENERGY: 1996900 6448.8467 12211.1302 5005.1000 251.1101 -113212.8635 1014.3984 1.3878 0.0000 35197.0862 -53083.8042 308.3750 -88280.8904 -52900.3074 308.0426 -12226.4372 -23.3093 454940.6938 26.3537 27.0393 SMD 1997000 -17.2143 -4.7469 -14.4432 0 0 -51.7057 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1997000 -11070.4 38.1897 -58.6906 38.1897 -11917.3 183.173 -48.6378 183.83 -13350.8 GPRESSURE: 1997000 807.27 21.4734 -92.0583 133.659 279.489 245.682 -154.474 101.97 -1010.75 PRESSAVG: 1997000 692.758 7.97774 185.987 7.97774 398.888 4.4144 192.58 2.62051 -1042.72 GPRESSAVG: 1997000 682.555 6.92769 185.894 8.33386 401.971 6.04894 184.53 -18.2569 -1040.41 TIMING: 1997000 CPU: 16920.6, 0.0229113/step Wall: 16920.6, 0.0229113/step, 33.4887 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1997000 6516.7484 12155.6207 5009.3844 229.2393 -113553.2891 1283.0761 2.1043 0.0000 35219.5767 -53137.5393 308.5720 -88357.1160 -52956.2786 308.9151 -12112.8550 25.3360 453809.9287 16.3100 14.7064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1997000 WRITING COORDINATES TO DCD FILE AT STEP 1997000 WRITING COORDINATES TO RESTART FILE AT STEP 1997000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1997000 FINISHED WRITING RESTART VELOCITIES SMD 1997100 -17.4219 -5.07903 -14.8588 0 -0 92.3486 PRESSURE: 1997100 -11220.3 144.518 -11.2934 144.518 -11559.9 170.195 -13.058 176.775 -12580.8 GPRESSURE: 1997100 957.109 39.0196 65.8629 195.225 557.479 2.99934 -33.7381 134.249 -571.921 PRESSAVG: 1997100 690.697 -65.8533 204.017 -65.8533 432.464 -55.223 209.742 -49.5563 -1140.23 GPRESSAVG: 1997100 697.565 -71.4695 203.259 -63.9863 434.206 -51.0886 206.219 -44.5828 -1141.82 ENERGY: 1997100 6342.3761 12159.5480 5011.4769 269.9924 -113544.6938 1329.9543 1.0209 0.0000 35311.3476 -53118.9775 309.3761 -88430.3251 -52922.6836 308.5060 -11786.9842 314.2220 454288.7695 -5.6890 -3.3489 SMD 1997200 -17.1625 -4.6195 -15.1345 0 -0 187.772 PRESSURE: 1997200 -11382.3 -187.496 79.2467 -187.496 -11232.6 -113.614 80.3132 -117.216 -12649.8 GPRESSURE: 1997200 904.673 -121.326 160.845 -194.59 958.119 -68.795 111.048 -181.105 -708.811 PRESSAVG: 1997200 623.267 -133.623 284.82 -133.623 426.455 -33.9202 285.821 -34.1315 -1092.12 GPRESSAVG: 1997200 632.216 -121.559 269.692 -137.35 425.212 -38.4301 285.07 -27.8255 -1096.66 ENERGY: 1997200 6405.4642 12180.6395 4952.4905 256.2622 -113348.7324 1140.0207 0.5053 0.0000 35246.1170 -53167.2330 308.8046 -88413.3500 -52976.5271 308.6941 -11754.9038 384.6604 454649.8304 -14.1339 -13.0770 SMD 1997300 -16.5004 -4.15957 -15.111 0 -0 179.253 PRESSURE: 1997300 -11436.9 172.375 69.3996 172.375 -12568.3 -163.227 72.3762 -166.887 -14117.1 GPRESSURE: 1997300 340.457 218.398 -205.695 111.705 -125.879 -179.251 -21.4479 -114.217 -2095.54 PRESSAVG: 1997300 726.002 81.0797 267.425 81.0797 574.853 32.938 267.557 30.1143 -1122.59 GPRESSAVG: 1997300 713.773 69.1374 283.132 83.8527 580.634 27.3329 269.327 29.7058 -1115.3 ENERGY: 1997300 6458.1471 12233.0823 5019.0950 250.7524 -113128.6591 785.2562 0.4579 0.0000 35278.0278 -53103.8403 309.0841 -88381.8681 -52910.4683 309.4155 -12707.4223 -626.9881 455120.4842 59.4215 59.7028 SMD 1997400 -16.5205 -3.48847 -15.0153 0 -0 145.653 PRESSURE: 1997400 -11698.8 -57.2013 479.205 -57.2013 -10979.3 143.048 480.265 154.97 -13252.6 GPRESSURE: 1997400 890.61 -82.1281 421.477 -69.5017 1064.35 52.3128 487.788 202.858 -1068.15 PRESSAVG: 1997400 588.83 28.6863 285.215 28.6863 579.849 18.8732 289.743 21.4479 -1191.79 GPRESSAVG: 1997400 587.657 24.3964 285.953 35.7587 573.115 20.3877 282.588 26.147 -1195.71 ENERGY: 1997400 6445.7701 12131.1921 5044.9647 253.0751 -113455.9753 1092.5609 1.4405 0.0000 35294.9363 -53192.0358 309.2323 -88486.9720 -53000.1427 309.2510 -11976.9137 295.6018 454102.8074 -7.7031 -11.6449 SMD 1997500 -16.4957 -2.76734 -14.8466 0 -0 86.7189 PRESSURE: 1997500 -11778.3 278.171 70.8566 278.171 -12070.1 32.2566 72.7761 39.4048 -13184.9 GPRESSURE: 1997500 623.859 48.9695 11.5899 123.117 207.085 243.63 -9.72378 86.7726 -1104.51 PRESSAVG: 1997500 715.585 44.5632 248.378 44.5632 465.5 75.1978 249.123 82.7044 -1205.76 GPRESSAVG: 1997500 722.436 59.2222 243.574 39.1845 465.368 85.2499 266.411 83.4998 -1210.28 ENERGY: 1997500 6457.0498 12239.6309 4970.3919 236.3147 -113442.9057 1312.1804 1.8699 0.0000 35032.5638 -53192.9044 306.9335 -88225.4682 -53003.8659 308.5260 -12344.4168 -91.1878 454389.2719 -8.2261 -7.4919 SMD 1997600 -16.2009 -3.06782 -14.687 0 -0 30.9308 PRESSURE: 1997600 -11836.7 -218.773 -92.3042 -218.773 -12010.6 -272.102 -86.2562 -280.713 -13472.2 GPRESSURE: 1997600 336.146 -138.801 -66.4827 -41.1137 272.612 -215.81 -98.5795 -109.659 -1313.89 PRESSAVG: 1997600 757.428 71.9375 202.933 71.9375 399.766 -58.6665 207.896 -61.3268 -1198.67 GPRESSAVG: 1997600 746.37 64.1592 212.889 87.9074 401.885 -61.5785 203.064 -46.6805 -1192.41 ENERGY: 1997600 6456.1578 12174.2063 5028.2975 261.5114 -113263.4675 1069.1539 1.6307 0.0000 35060.8538 -53211.6561 307.1814 -88272.5099 -53025.5661 308.1261 -12439.8394 -235.0434 454930.6800 -13.8254 -14.7185 SMD 1997700 -16.431 -3.24961 -14.7117 0 -0 39.1625 PRESSURE: 1997700 -11247.5 -2.47907 92.0735 -2.47907 -11901 -156.954 109.118 -175.396 -13490.3 GPRESSURE: 1997700 968.806 95.8877 9.97966 266.192 336.894 9.671 104.436 -27.6174 -1459.85 PRESSAVG: 1997700 689.509 22.3769 144.479 22.3769 471.997 -91.5998 155.461 -105.674 -1132.73 GPRESSAVG: 1997700 689.38 24.1137 132.775 21.8206 476.772 -92.7035 165.262 -108.67 -1135.11 ENERGY: 1997700 6414.6166 12128.0234 5010.1358 249.8699 -113179.5233 1188.9231 2.7597 0.0000 35040.3413 -53144.8535 307.0017 -88185.1948 -52959.4186 308.8488 -12212.9664 -51.3848 455110.4596 9.5935 10.3470 SMD 1997800 -16.9383 -3.9384 -14.6347 0 -0 12.0558 PRESSURE: 1997800 -11046.2 -32.1203 81.7159 -32.1203 -11380.9 -78.3835 90.2987 -89.7112 -13166.1 GPRESSURE: 1997800 1092.35 24.3862 17.9264 10.4228 837.338 161.086 117.87 -41.2997 -803.88 PRESSAVG: 1997800 692.459 58.6074 236.449 58.6074 440.355 -55.2111 251.238 -68.4995 -1156.24 GPRESSAVG: 1997800 701.121 74.5925 240.822 46.1422 438.507 -53.4473 245.545 -74.9689 -1148.62 ENERGY: 1997800 6344.2372 12216.8228 4977.7750 242.0256 -113208.6830 1107.7924 1.6478 0.0000 35086.2521 -53232.1303 307.4039 -88318.3823 -53048.4842 308.1638 -11864.4087 375.2681 453922.4441 -7.8085 -2.9981 SMD 1997900 -16.9315 -4.34344 -14.5951 0 0 -2.05262 PRESSURE: 1997900 -11917.8 142.163 93.3123 142.163 -12180.8 97.3993 105.973 89.8329 -13982.4 GPRESSURE: 1997900 326.958 195.316 95.238 113.383 335.836 37.6588 128.278 83.9653 -1739.45 PRESSAVG: 1997900 648.38 -69.167 185.323 -69.167 524.582 -81.1549 198.725 -91.1236 -1187.82 GPRESSAVG: 1997900 647.379 -90.676 195.493 -62.8765 521.207 -91.6064 199.254 -86.986 -1184.46 ENERGY: 1997900 6451.7444 12123.4502 5014.1855 257.2400 -113073.5010 832.9740 1.0596 0.0000 35158.0481 -53234.7992 308.0330 -88392.8473 -53045.4363 308.7958 -12693.6445 -358.8852 454026.3937 -4.9518 -5.2924 SMD 1998000 -16.7661 -4.50565 -14.7149 0 -0 39.218 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1998000 -11689 -197.658 285.549 -197.658 -11874.9 -185.338 298.807 -191.591 -13722 GPRESSURE: 1998000 719.27 -223.555 232.731 -59.2798 585.992 57.3701 317.365 98.6727 -1665.56 PRESSAVG: 1998000 688.72 103.486 248.553 103.486 565.93 -116.554 262.423 -123.721 -1196.31 GPRESSAVG: 1998000 681.065 95.2237 240.992 104.335 571.335 -114.193 267.51 -135.232 -1204.44 TIMING: 1998000 CPU: 16943.5, 0.0229504/step Wall: 16943.5, 0.0229504/step, 33.5395 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1998000 6365.9002 12249.4250 4925.4717 259.1404 -113530.1982 1251.1956 2.1341 0.0000 35210.3949 -53266.5364 308.4916 -88476.9313 -53080.7174 308.6035 -12428.6454 -120.0984 453734.7088 19.4450 15.9877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1998000 WRITING COORDINATES TO DCD FILE AT STEP 1998000 WRITING COORDINATES TO RESTART FILE AT STEP 1998000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1998000 FINISHED WRITING RESTART VELOCITIES SMD 1998100 -16.8116 -4.17444 -14.7779 0 -0 60.759 PRESSURE: 1998100 -11229 -664.568 63.4085 -664.568 -11413.9 -236.905 80.4785 -242.67 -13020.7 GPRESSURE: 1998100 1072.89 -445.513 287.685 -486.828 942.988 -148.435 17.644 -229.052 -972.016 PRESSAVG: 1998100 593.581 -41.8836 210.707 -41.8836 640.474 -72.1843 225.072 -78.0355 -1226.11 GPRESSAVG: 1998100 599.101 -28.992 203.954 -46.71 637.72 -64.7543 212.511 -80.0341 -1231.31 ENERGY: 1998100 6315.1028 12207.7723 4975.7121 237.3690 -113512.1462 1250.6798 2.1613 0.0000 35180.5205 -53342.8285 308.2298 -88523.3490 -53152.6222 308.0793 -11887.8610 347.9547 452965.3363 2.6468 1.8364 SMD 1998200 -16.627 -4.12148 -14.8942 0 -0 100.798 PRESSURE: 1998200 -12028.9 -117.727 271.667 -117.727 -11517.5 170.681 289.387 160.274 -14259.9 GPRESSURE: 1998200 210.056 -19.4331 262.661 199.5 606.861 87.9536 263.342 174.823 -1851.04 PRESSAVG: 1998200 622.977 0.258505 223.389 0.258505 615.379 -55.9236 240.952 -63.313 -1318.91 GPRESSAVG: 1998200 624.301 6.60696 231.625 -5.5234 607.591 -57.9356 241.213 -58.7146 -1308.13 ENERGY: 1998200 6461.5328 12151.2714 5017.0148 261.5464 -113130.5945 922.7450 2.3156 0.0000 34966.4592 -53347.7092 306.3544 -88314.1684 -53164.2437 308.3874 -12602.1013 -344.7081 454546.3614 -26.8507 -25.4128 SMD 1998300 -16.7077 -4.0112 -14.5305 0 0 -25.8973 PRESSURE: 1998300 -12089.2 165.558 727.372 165.558 -11672.3 8.79874 740.028 -7.2312 -14243.1 GPRESSURE: 1998300 172.374 166.059 674.465 90.9058 614.111 -17.1229 470.118 -311.576 -1839.91 PRESSAVG: 1998300 682.401 52.0246 269.85 52.0246 639.982 -90.2746 285.538 -103.662 -1348.75 GPRESSAVG: 1998300 687.48 42.9755 269.169 59.3097 635.416 -93.7705 288.994 -104.572 -1350.07 ENERGY: 1998300 6442.8669 12109.4138 4970.0078 258.6710 -113244.4796 967.7135 2.4673 0.0000 35233.7304 -53259.6089 308.6960 -88493.3393 -53068.4093 307.4233 -12668.1974 -351.1423 454074.5961 -8.7877 -9.0570 SMD 1998400 -16.3576 -4.49134 -14.3379 0 0 -93.1423 PRESSURE: 1998400 -11222.5 -194.788 353.345 -194.788 -11620 271.814 364.935 257.328 -13156.6 GPRESSURE: 1998400 891.007 -142.427 507.02 -4.54688 803.367 118.409 145.555 4.57086 -1112.47 PRESSAVG: 1998400 683.266 5.02214 237.52 5.02214 601.258 29.3557 248.961 12.7264 -1335.72 GPRESSAVG: 1998400 680.764 8.31439 222.466 6.72208 612.202 25.5088 255.456 11.991 -1337.59 ENERGY: 1998400 6366.3409 12160.7598 5029.6299 260.6818 -113382.5864 1160.2741 1.8044 0.0000 35184.1843 -53218.9112 308.2619 -88403.0955 -53031.3657 307.6731 -11999.6950 193.9676 454678.7188 -17.0666 -14.8754 SMD 1998500 -16.4939 -4.41211 -14.605 0 0 -0.703288 PRESSURE: 1998500 -11517.5 166.173 -100.53 166.173 -11954.4 232.705 -86.0134 221.22 -13938.9 GPRESSURE: 1998500 403.106 -170.795 79.6919 67.8652 286.659 -24.7867 -20.5901 117.762 -1761.41 PRESSAVG: 1998500 738.686 -20.1192 187.298 -20.1192 555.105 50.8131 201.738 36.4998 -1229.17 GPRESSAVG: 1998500 744.867 -9.93554 195.273 -30.4678 551.475 60.9381 193.558 41.2568 -1230.08 ENERGY: 1998500 6334.2258 12161.3463 5015.5373 240.3426 -113075.5452 963.2716 1.4628 0.0000 35152.1013 -53207.2573 307.9808 -88359.3586 -53024.0823 308.6329 -12470.2695 -357.2139 455534.9678 21.5401 22.0878 SMD 1998600 -17.0937 -4.29407 -15.0131 0 -0 140.727 PRESSURE: 1998600 -11860.3 112.716 231.846 112.716 -11212.4 260.172 245.513 260.255 -13082.7 GPRESSURE: 1998600 763.059 -107.695 107.711 132.165 825.617 -99.1331 258.793 75.6652 -892.984 PRESSAVG: 1998600 702.062 -30.5398 191.234 -30.5398 621.12 81.4256 205.307 75.5091 -1330.1 GPRESSAVG: 1998600 696.733 -39.3762 191.094 -24.7732 613.298 80.3456 203.569 71.903 -1321.13 ENERGY: 1998600 6330.0632 12142.1138 4961.3970 225.3389 -113322.6495 1238.1654 2.6480 0.0000 35209.8764 -53213.0468 308.4870 -88422.9233 -53025.0035 308.4049 -12051.7761 231.8974 455030.5191 -2.3067 -3.6990 SMD 1998700 -17.8393 -4.20339 -15.0167 0 -0 141.65 PRESSURE: 1998700 -11494.5 273.408 249.787 273.408 -11632.2 304.602 282.184 282.341 -13023.3 GPRESSURE: 1998700 824.439 23.3666 212.051 204.92 494.121 202.577 147.57 -14.3915 -865.979 PRESSAVG: 1998700 600.98 61.1948 187.103 61.1948 606.825 124.048 204.185 116.594 -1276.09 GPRESSAVG: 1998700 597.765 59.6722 188.986 57.1595 607.326 132.763 210.811 120.271 -1278.57 ENERGY: 1998700 6371.9905 12308.5725 4935.3512 256.8573 -113353.1297 1179.6862 1.9422 0.0000 35084.7646 -53213.9652 307.3909 -88298.7298 -53033.1425 308.5567 -12050.0234 150.8602 455730.7368 -22.7611 -24.4928 SMD 1998800 -17.4031 -4.66617 -14.973 0 -0 126.101 PRESSURE: 1998800 -11673 94.7377 187.24 94.7377 -11974.5 -158.261 189.089 -169.847 -13944.9 GPRESSURE: 1998800 465.121 -102.795 135.266 -37.8999 152.485 -125.338 241.728 -55.6714 -1792.53 PRESSAVG: 1998800 691.583 130.54 190.066 130.54 507.54 72.8631 199.605 59.8634 -1234.38 GPRESSAVG: 1998800 695.077 128.426 189.318 137.4 519.763 69.1487 199.714 63.547 -1239.82 ENERGY: 1998800 6396.4519 12238.2547 4953.8437 258.8443 -113485.4486 1061.8965 2.1245 0.0000 35317.5512 -53256.4818 309.4304 -88574.0330 -53064.2289 308.9350 -12530.7841 -391.6410 455618.4777 -11.7510 -8.3272 SMD 1998900 -17.1722 -4.93265 -14.5131 0 0 -34.0263 PRESSURE: 1998900 -11434.6 -53.9426 -22.6336 -53.9426 -11391.9 60.9549 -14.367 52.923 -13268.1 GPRESSURE: 1998900 901.073 130.591 -331.038 -90.9403 606.105 -21.7673 -94.359 113.825 -1093.61 PRESSAVG: 1998900 789.457 42.8015 171.647 42.8015 568.824 0.13469 176.384 -10.4433 -1367.17 GPRESSAVG: 1998900 779.462 52.4824 179.577 41.8196 561.501 2.43265 177.729 -15.5175 -1362.79 ENERGY: 1998900 6429.9192 12174.6376 4978.3127 253.5477 -113212.9090 1040.6708 2.1486 0.0000 35082.8146 -53250.8578 307.3738 -88333.6724 -53061.8089 308.2018 -12031.5367 137.8551 455767.6771 -2.9623 -7.2750 SMD 1999000 -17.2934 -4.72068 -14.9502 0 -0 117.478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1999000 -11591.4 -197.799 223.001 -197.799 -11445.8 -69.861 224.624 -71.7529 -13603.8 GPRESSURE: 1999000 675.182 -35.4323 169.85 -34.8671 924.887 -78.4555 293.823 15.6242 -1291.52 PRESSAVG: 1999000 818.771 83.0247 143.605 83.0247 396.691 2.67504 150.774 0.381065 -1335.28 GPRESSAVG: 1999000 826.233 88.5859 143.691 81.604 399.559 -3.51808 143.122 -5.13509 -1337 TIMING: 1999000 CPU: 16966.5, 0.0229521/step Wall: 16966.5, 0.0229521/step, 33.5356 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1999000 6467.7958 12134.1949 4996.1464 248.1333 -113198.5313 1106.3509 2.2080 0.0000 35030.0076 -53213.6946 306.9111 -88243.7021 -53028.3324 308.7061 -12213.6607 102.8493 454877.9509 -39.9405 -37.0687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1999000 WRITING COORDINATES TO DCD FILE AT STEP 1999000 WRITING COORDINATES TO RESTART FILE AT STEP 1999000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1999000 FINISHED WRITING RESTART VELOCITIES SMD 1999100 -17.3629 -4.717 -14.6217 0 -0 3.02156 PRESSURE: 1999100 -11518.4 -181.058 323.856 -181.058 -12111.3 202.004 331.752 205.851 -13698 GPRESSURE: 1999100 361.914 213.36 210.327 50.4231 83.7393 131.706 324.847 15.2702 -1643.73 PRESSAVG: 1999100 791.511 -79.7218 270.139 -79.7218 500.132 35.839 275.274 33.1354 -1221.37 GPRESSAVG: 1999100 790.201 -92.9969 263.884 -74.1981 503.409 37.6631 268.697 28.5318 -1215.61 ENERGY: 1999100 6336.8028 12248.0386 5041.0963 236.5059 -113311.3024 1021.1302 1.7249 0.0000 35334.6431 -53091.3607 309.5802 -88426.0038 -52905.2901 309.1767 -12442.5691 -399.3572 454310.8722 23.4253 25.9986 SMD 1999200 -17.2681 -4.2186 -14.6407 0 -0 9.27547 PRESSURE: 1999200 -11881.6 -349.559 470.326 -349.559 -11796.6 323.384 489.197 323.639 -13523.6 GPRESSURE: 1999200 33.4524 -239.247 321.363 -196.332 440.628 339.116 418.154 207.409 -1472.55 PRESSAVG: 1999200 689.289 50.5147 231.958 50.5147 563.79 36.2443 245.242 36.4645 -1196.9 GPRESSAVG: 1999200 686.17 54.7555 229.116 41.8793 566.493 42.2017 255.334 43.3771 -1200.66 ENERGY: 1999200 6339.2447 12326.7172 4989.4962 257.8368 -113265.5129 1110.9246 3.4803 0.0000 35030.2219 -53207.5912 306.9130 -88237.8131 -53023.8041 309.0438 -12400.6415 -332.8219 454457.7003 18.7269 17.3351 LDB: ============= START OF LOAD BALANCING ============== 16978.7 LDB: ============== END OF LOAD BALANCING =============== 16978.7 SMD 1999300 -16.9488 -4.0518 -14.338 0 0 -96.2361 PRESSURE: 1999300 -11928.5 210.811 633.1 210.811 -11865.2 99.5911 650.428 106.871 -12969.8 GPRESSURE: 1999300 301.161 253.686 421.811 78.0478 672.824 2.48381 474.144 163.031 -628.172 PRESSAVG: 1999300 551.829 -113.167 303.439 -113.167 634.885 42.0341 324.177 49.3743 -1218.98 GPRESSAVG: 1999300 559.503 -112.923 297.211 -108.281 633.124 29.7654 320.437 61.3087 -1217.26 ENERGY: 1999300 6410.5073 12259.5226 5014.9903 245.2015 -113585.0795 1263.5781 1.9851 0.0000 35296.3067 -53092.9878 309.2443 -88389.2945 -52906.0029 308.5135 -12254.4769 115.2709 453545.3106 -10.7561 -8.2122 LDB: ============= START OF LOAD BALANCING ============== 16981 LDB: TIME 16981 LOAD: AVG 1.49568 MAX 1.54502 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21323 LDB: TIME 16981 LOAD: AVG 1.49568 MAX 1.54502 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21323 LDB: ============== END OF LOAD BALANCING =============== 16981 SMD 1999400 -16.3478 -3.87804 -14.1695 0 0 -155.11 PRESSURE: 1999400 -11527.2 -113.552 227.031 -113.552 -11447.6 74.5083 248.385 74.0927 -13027 GPRESSURE: 1999400 643.83 -164.894 -32.546 -93.8606 740.779 270.775 -37.683 -84.608 -881.377 PRESSAVG: 1999400 672.023 -26.4436 229.696 -26.4436 572.015 -23.1926 251.128 -18.9602 -1224.6 GPRESSAVG: 1999400 670.496 -23.581 239.681 -40.2022 567.487 -19.0095 252.516 -32.9682 -1227.34 ENERGY: 1999400 6383.3858 12118.4967 5042.5376 259.2778 -113754.5776 1456.8512 2.6828 0.0000 35365.6825 -53125.6632 309.8521 -88491.3456 -52944.3806 309.7186 -12000.5733 167.7441 453895.2535 6.4799 3.5467 SMD 1999500 -16.6293 -3.45564 -14.4485 0 0 -58.521 PRESSURE: 1999500 -11669.1 51.7392 177.464 51.7392 -11585.1 37.4749 196.583 30.8509 -12762.9 GPRESSURE: 1999500 713.937 -68.9331 -23.4887 -103.124 753.447 -5.92058 116.785 77.0713 -542.296 PRESSAVG: 1999500 685.445 -75.0926 282.222 -75.0926 630.955 -4.98986 302.001 -9.67827 -1267.8 GPRESSAVG: 1999500 678.505 -76.8437 276.093 -73.0615 628.13 6.92587 308.238 -7.3827 -1271.22 ENERGY: 1999500 6411.6173 12283.9136 5011.9517 233.6939 -113514.4032 1280.4195 2.3187 0.0000 35136.5206 -53153.9679 307.8443 -88290.4885 -52971.9378 309.2292 -12005.6950 308.3628 454326.6353 16.1998 11.8060 SMD 1999600 -16.8908 -2.82645 -14.9738 0 -0 123.598 PRESSURE: 1999600 -11871.1 -13.9683 466.208 -13.9683 -11271.8 154.35 480.543 159.668 -12789 GPRESSURE: 1999600 513.58 81.5595 155.948 6.94474 868.466 71.2974 190.126 218.252 -552.66 PRESSAVG: 1999600 510.072 -13.7377 166.055 -13.7377 549.131 -55.8169 180.834 -55.6431 -1150.85 GPRESSAVG: 1999600 515.913 -8.04852 168.425 -4.85742 552.911 -65.4674 180.716 -44.732 -1153.45 ENERGY: 1999600 6358.8277 12241.5427 4971.1142 227.2885 -113637.7211 1374.4549 2.4684 0.0000 35268.1270 -53193.8977 308.9974 -88462.0247 -53008.5616 308.7782 -11977.2853 276.4618 454101.0156 -30.5497 -28.2099 SMD 1999700 -16.8501 -2.74932 -15.0381 0 -0 145.585 PRESSURE: 1999700 -12111.8 -190.218 222.79 -190.218 -11828.2 342.664 242.607 344.134 -13222.3 GPRESSURE: 1999700 74.5357 -34.7776 224.651 -129.882 161.94 174.647 234.73 129.529 -1159.16 PRESSAVG: 1999700 559.997 -29.322 196.502 -29.322 495.241 26.2799 212.075 27.9615 -1148.06 GPRESSAVG: 1999700 555.821 -33.8941 192.931 -23.2837 495.305 22.0539 215.556 28.7385 -1143.53 ENERGY: 1999700 6509.9708 12210.1636 5013.0244 232.0904 -113293.5953 948.0814 2.3602 0.0000 35150.7527 -53227.1518 307.9690 -88377.9045 -53045.5479 309.2811 -12387.4532 -307.5615 454361.4698 -30.9415 -30.8002 SMD 1999800 -16.1668 -3.62627 -14.7778 0 -0 54.822 PRESSURE: 1999800 -11852.1 -338.311 404.083 -338.311 -11872.6 159.123 412.652 161.022 -13513.8 GPRESSURE: 1999800 556.655 -132.845 437.869 -137.073 540.397 54.7521 396.806 -193.824 -1311.46 PRESSAVG: 1999800 519.503 -79.7485 228.734 -79.7485 617.068 56.0205 241.624 59.2125 -1126.31 GPRESSAVG: 1999800 530.174 -82.2593 239.609 -82.2245 625.559 59.6763 222.392 43.9108 -1132.46 ENERGY: 1999800 6436.0311 12239.5341 4970.7589 257.8450 -113362.1791 999.5003 2.5360 0.0000 35340.8913 -53115.0822 309.6349 -88455.9735 -52928.8906 309.1092 -12412.8024 -71.4682 453895.3597 3.4200 7.7576 SMD 1999900 -16.5943 -3.69992 -14.5058 0 0 -40.0224 PRESSURE: 1999900 -12039.9 -311.142 -41.2686 -311.142 -12096.5 -63.7461 -35.7254 -52.8062 -13749.8 GPRESSURE: 1999900 464.673 -336.485 185.171 -270.631 256.762 -312.819 68.6379 -101.744 -1306.18 PRESSAVG: 1999900 550.766 -31.6887 147.117 -31.6887 568.405 46.235 153.655 51.1686 -1058.3 GPRESSAVG: 1999900 546.39 -31.107 143.069 -36.2671 567.946 44.0927 165.084 49.3797 -1048.63 ENERGY: 1999900 6478.6371 12182.6945 5005.0148 240.7446 -113326.8762 1120.9912 1.7743 0.0000 35274.3277 -53022.6919 309.0517 -88297.0196 -52836.8410 309.1257 -12628.7270 -194.9132 455515.5156 20.2908 21.9023 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2000000 -16.7277 -4.35308 -14.4748 0 0 -51.1341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2000000 -12185.9 14.8067 315.892 14.8067 -11598.5 198.867 318.865 208.478 -13174.6 GPRESSURE: 2000000 621.902 17.0344 260.435 23.7355 850.525 61.988 256.773 163.11 -944.643 PRESSAVG: 2000000 525.795 29.5547 175.32 29.5547 601.244 11.3266 181.999 16.1268 -1100.83 GPRESSAVG: 2000000 520.367 25.2062 168.387 26.0166 591.67 -2.02019 187.196 19.979 -1110.92 TIMING: 2000000 CPU: 16989.4, 0.0229302/step Wall: 16989.4, 0.0229302/step, 33.4972 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000000 6489.2842 12239.0536 4954.0343 242.1820 -113582.7288 1176.4348 0.9175 0.0000 35401.0480 -53079.7744 310.1620 -88480.8224 -52891.7127 308.9540 -12319.6724 175.9280 454197.8672 8.7362 0.3706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000000 WRITING COORDINATES TO DCD FILE AT STEP 2000000 WRITING COORDINATES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART VELOCITIES SMD 2000100 -17.0426 -4.35401 -14.7709 0 -0 51.3844 PRESSURE: 2000100 -12142.3 -172.12 -110.764 -172.12 -12391.7 29.7321 -102.471 36.3425 -13500 GPRESSURE: 2000100 308.53 -64.7048 -79.1959 -49.1699 -117.768 92.921 -64.6721 13.654 -1490.01 PRESSAVG: 2000100 601.305 -14.8391 102.652 -14.8391 574.266 35.0541 109.006 41.7015 -1139.38 GPRESSAVG: 2000100 605.215 -14.4326 112.713 -19.5752 568.803 45.9238 101.656 41.934 -1148.1 ENERGY: 2000100 6395.6058 12182.7270 4967.5900 231.4754 -113151.4151 1056.1668 0.7548 0.0000 35200.2198 -53116.8755 308.4024 -88317.0953 -52917.7536 309.0750 -12677.9946 -433.0831 454873.1435 12.0632 8.6384 SMD 2000200 -16.9958 -4.08121 -14.6038 0 0 -7.02036 PRESSURE: 2000200 -11231.7 -48.2572 276.69 -48.2572 -10484.2 -205.674 284.873 -195.794 -12710.5 GPRESSURE: 2000200 910.339 -109.331 138.543 -268.534 1391.83 -484.549 193.896 -121.856 -826.704 PRESSAVG: 2000200 648.828 -44.8142 128.167 -44.8142 601.41 -69.0302 137.105 -62.974 -1217.59 GPRESSAVG: 2000200 638.797 -42.3098 124.829 -39.3155 603.792 -60.7129 140.586 -53.8361 -1208.53 ENERGY: 2000200 6325.8709 12097.0029 4995.3016 241.7283 -113289.2597 1234.1128 2.4495 0.0000 35368.7187 -53024.0751 309.8787 -88392.7937 -52835.2122 308.4114 -11475.4676 491.8218 455048.0344 10.8818 11.3533 SMD 2000300 -17.1427 -4.17493 -14.4029 0 0 -77.1693 PRESSURE: 2000300 -10934.5 138.993 464.442 138.993 -10781.8 315.408 470.195 317.483 -13220.1 GPRESSURE: 2000300 1093.37 29.5805 391.761 -100.133 1083.36 157.662 447.328 99.454 -776.968 PRESSAVG: 2000300 712.233 45.4408 145.206 45.4408 583.312 -160.866 154.474 -154.673 -1224.06 GPRESSAVG: 2000300 719.05 52.4565 142.411 37.0866 579.101 -172.783 155.462 -147.703 -1219.5 ENERGY: 2000300 6379.0130 12153.0371 4993.6965 274.6967 -113433.2783 1326.6999 2.1628 0.0000 35347.7361 -52956.2361 309.6949 -88303.9722 -52765.6824 309.9694 -11645.4698 466.5853 453750.9581 23.8271 26.2181 SMD 2000400 -17.581 -4.78176 -14.3066 0 0 -110.97 PRESSURE: 2000400 -11805.4 112.678 221.184 112.678 -11773.5 -264.24 235.693 -266.15 -13586.9 GPRESSURE: 2000400 227.416 183.108 127.821 84.5423 205.583 -301.689 231.625 -113.853 -1624.34 PRESSAVG: 2000400 654.821 45.7477 114.592 45.7477 506.375 -145.52 122.53 -146.017 -1186.78 GPRESSAVG: 2000400 660.799 37.8051 115.666 58.3775 508.524 -131.368 113.984 -159.287 -1181.08 ENERGY: 2000400 6465.1331 12116.4808 4998.3207 257.1359 -113042.2580 1106.7359 2.7375 0.0000 35200.6145 -52895.0996 308.4059 -88095.7141 -52705.9759 308.5531 -12388.5958 -397.1135 456439.6765 -8.5264 -3.9202 SMD 2000500 -17.5885 -4.55246 -14.5104 0 0 -40.5026 PRESSURE: 2000500 -11063.1 -296.735 334.476 -296.735 -11718.7 -257.566 347.911 -263.936 -13389.2 GPRESSURE: 2000500 754.648 124.604 318.583 -168.11 150.234 -58.23 311.147 -107.689 -1356.85 PRESSAVG: 2000500 724.147 5.1663 190.398 5.1663 373.33 33.4728 203.476 27.131 -1057.79 GPRESSAVG: 2000500 726.163 14.6001 192.372 6.58947 376.146 28.3698 214.406 34.5795 -1060.19 ENERGY: 2000500 6453.3031 12182.8524 4958.2146 258.4550 -113026.5624 1159.3544 2.5968 0.0000 35190.4311 -52821.3550 308.3167 -88011.7861 -52643.0641 309.0487 -12057.0247 -150.6559 457366.8053 13.2296 14.0392 SMD 2000600 -17.3943 -3.78345 -14.6773 0 -0 17.1258 PRESSURE: 2000600 -11318.2 -81.3084 61.4149 -81.3084 -12272.4 -63.8122 84.0791 -62.986 -13275.7 GPRESSURE: 2000600 899.525 51.2984 214.933 -25.1454 397.15 80.0437 106.207 -73.1127 -1011.97 PRESSAVG: 2000600 678.063 -1.03784 135.224 -1.03784 489.545 -9.144 153.522 -11.6597 -1174.9 GPRESSAVG: 2000600 676.738 9.22075 137.224 -11.6557 497.721 -16.9181 148.4 -13.8987 -1178.89 ENERGY: 2000600 6422.3600 12265.9209 5003.7755 252.1093 -113282.0681 1316.7876 3.0924 0.0000 35170.7813 -52847.2412 308.1445 -88018.0225 -52662.8812 308.9530 -12288.7603 94.9021 456837.0739 -2.4315 -1.4782 SMD 2000700 -16.5829 -3.18183 -14.9887 0 -0 124.942 PRESSURE: 2000700 -11326.8 177.961 -43.2677 177.961 -11761.7 -160.911 -29.5241 -150.651 -13174.4 GPRESSURE: 2000700 961.476 113.386 101.434 301.626 759.096 -142.149 17.6995 -165.936 -785.179 PRESSAVG: 2000700 577.205 87.473 209.413 87.473 448.355 90.9211 226.741 95.0322 -1078.75 GPRESSAVG: 2000700 575.784 61.9534 204.637 98.0206 445.578 100.353 231.822 89.1973 -1074.6 ENERGY: 2000700 6435.0744 12201.2907 5013.7376 248.3784 -113160.9302 1191.6288 2.0923 0.0000 35243.0240 -52825.7040 308.7775 -88068.7279 -52639.8087 310.1487 -12087.6149 311.7976 456355.4545 -17.7313 -17.7463 SMD 2000800 -16.7268 -3.05466 -14.848 0 -0 75.7361 PRESSURE: 2000800 -11504.1 75.8874 116.392 75.8874 -11743.4 78.0501 127.714 89.1068 -12953.4 GPRESSURE: 2000800 840.008 135.73 175.529 52.0977 541.066 80.5454 36.219 156.363 -832.702 PRESSAVG: 2000800 631.344 95.3912 206.868 95.3912 453.002 34.2634 217.058 46.8755 -1168.46 GPRESSAVG: 2000800 627.798 94.921 204.138 83.7475 443.322 32.7983 216.742 50.3453 -1176.41 ENERGY: 2000800 6357.0090 12276.9187 4968.5146 230.9287 -113336.1188 1138.0605 1.6511 0.0000 35500.6802 -52862.3560 311.0349 -88363.0361 -52680.1072 310.0908 -12066.9695 182.7906 455543.2066 -28.0377 -35.0951 SMD 2000900 -16.5475 -3.49411 -14.2826 0 0 -121.043 PRESSURE: 2000900 -12101.4 53.0844 167.681 53.0844 -12197.7 19.5529 179.31 28.4658 -13546.4 GPRESSURE: 2000900 182.147 -36.9351 161.261 171.023 143.532 52.1792 123.294 292.838 -1341.62 PRESSAVG: 2000900 659.467 154.219 333.557 154.219 412.188 9.35555 346.803 17.5642 -1084.48 GPRESSAVG: 2000900 658.01 151.583 337.914 154.292 416.368 11.1083 343.824 24.2613 -1085.99 ENERGY: 2000900 6515.0603 12269.1649 4990.9235 247.5509 -113366.3198 1224.8643 1.8076 0.0000 35207.4084 -52909.5399 308.4654 -88116.9483 -52724.0814 310.1583 -12615.1729 -338.6466 454979.7483 -4.2756 -3.8691 SMD 2001000 -16.8465 -3.67068 -14.2269 0 0 -140.715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2001000 -11364.8 -20.334 354.324 -20.334 -11524.7 61.2181 363.378 79.5286 -12946.7 GPRESSURE: 2001000 922.791 -181.311 182.687 -155.09 551.61 211.353 311.728 194.607 -873.478 PRESSAVG: 2001000 643.272 184.721 287.817 184.721 564.714 17.9099 299.705 31.3638 -1130.8 GPRESSAVG: 2001000 644.998 183.355 280.387 186.469 563.881 12.0253 291.162 28.2654 -1120.96 TIMING: 2001000 CPU: 17012.3, 0.0229131/step Wall: 17012.3, 0.0229131/step, 33.4658 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2001000 6406.6509 12181.8568 5052.9705 234.0447 -113198.4092 1173.4457 1.2064 0.0000 35247.9586 -52900.2757 308.8207 -88148.2343 -52713.7306 309.4259 -11945.4284 200.3078 455417.1727 25.7295 29.3045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2001000 WRITING COORDINATES TO DCD FILE AT STEP 2001000 WRITING COORDINATES TO RESTART FILE AT STEP 2001000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2001000 FINISHED WRITING RESTART VELOCITIES SMD 2001100 -16.8486 -4.12964 -14.4046 0 0 -79.3313 PRESSURE: 2001100 -11019.3 184.48 490.196 184.48 -11447.5 -93.0567 498.229 -76.1824 -13290.4 GPRESSURE: 2001100 901.867 -71.8519 133.614 -241.347 606.054 150.078 399.973 46.262 -1189.26 PRESSAVG: 2001100 602.967 49.2653 273.556 49.2653 502.334 18.7689 282.104 36.5342 -1186.05 GPRESSAVG: 2001100 594.305 53.4153 276.32 54.3609 508.798 17.1144 289.131 26.332 -1185.89 ENERGY: 2001100 6375.3633 12252.5212 4980.0803 252.3733 -113300.0947 1110.1003 2.3500 0.0000 35400.1062 -52927.2001 310.1537 -88327.3063 -52732.8289 309.7857 -11919.0616 106.2206 455227.6718 -26.9179 -27.5943 SMD 2001200 -17.011 -4.10902 -14.851 0 -0 75.3725 PRESSURE: 2001200 -11546 93.8371 278.971 93.8371 -11945 -143.876 287.533 -128.712 -13271 GPRESSURE: 2001200 518.91 -61.6985 105.807 65.3123 508.782 119.846 -10.4722 67.268 -1013.42 PRESSAVG: 2001200 621.727 70.3468 192.887 70.3468 471.69 -86.0576 200.349 -70.3401 -1134.12 GPRESSAVG: 2001200 636.659 75.8399 197.136 69.5005 476.387 -81.0134 209.954 -69.8785 -1138.12 ENERGY: 2001200 6478.1693 12098.2546 5045.8673 247.7468 -113272.9325 1082.3108 2.5778 0.0000 35219.0014 -53099.0045 308.5670 -88318.0058 -52917.3426 309.7157 -12253.9815 4.7587 455128.2083 -13.5672 -8.3598 SMD 2001300 -16.7276 -4.5867 -15.0659 0 -0 149.68 PRESSURE: 2001300 -11421 350.811 64.166 350.811 -11260.7 -46.8166 72.0658 -29.099 -12592.4 GPRESSURE: 2001300 947.694 160.513 29.3139 86.7791 1083.17 42.9869 -28.1977 -68.9596 -416.826 PRESSAVG: 2001300 629.495 109.919 201.345 109.919 498.601 -58.834 210.266 -42.0659 -1046.53 GPRESSAVG: 2001300 635.006 113.52 198.646 101.544 495.866 -61.4106 202.97 -43.0899 -1041.56 ENERGY: 2001300 6410.9148 12136.1957 5028.9372 238.5031 -113470.9257 1280.4781 1.9485 0.0000 35252.1953 -53121.7531 308.8578 -88373.9483 -52937.3580 309.2159 -11758.0335 538.0117 453889.3822 27.1905 29.7715 SMD 2001400 -16.7829 -4.76298 -14.8072 0 -0 59.4568 PRESSURE: 2001400 -11578.9 90.9424 315.937 90.9424 -11660.6 183.873 327.089 198.328 -12858.3 GPRESSURE: 2001400 523.946 320.99 441.342 92.925 729.28 62.139 295.253 -16.6326 -505.145 PRESSAVG: 2001400 436.119 91.6655 283.33 91.6655 528.579 -119.988 291.787 -103.643 -1084.54 GPRESSAVG: 2001400 427.034 83.781 290.768 100.926 523.525 -118.366 281.029 -111.099 -1088.07 ENERGY: 2001400 6284.5497 12259.0693 5021.5322 224.5129 -113472.9400 1248.6526 3.4419 0.0000 35207.9401 -53223.2415 308.4701 -88431.1816 -53029.2768 308.5825 -12032.6240 249.3601 454021.2068 -39.9475 -45.8383 SMD 2001500 -17.0007 -4.61967 -15.0503 0 -0 143.589 PRESSURE: 2001500 -12057.6 -93.7192 503.751 -93.7192 -12728.2 -98.4104 517.403 -87.4019 -14173.1 GPRESSURE: 2001500 181.402 -111.329 304.709 -152.884 -243.015 -277.556 264.221 -215.473 -1942.89 PRESSAVG: 2001500 756.34 99.5966 252.295 99.5966 490.264 -48.5946 263.353 -35.1484 -1199.53 GPRESSAVG: 2001500 758.096 109.329 241.453 93.946 484.321 -48.4264 274.995 -34.0012 -1197.93 ENERGY: 2001500 6333.0117 12157.0473 5056.7890 235.8541 -113235.1702 951.5737 3.0583 0.0000 35261.1528 -53236.6835 308.9363 -88497.8363 -53044.4132 308.3962 -12986.2914 -668.1663 454942.5726 15.6903 14.8293 SMD 2001600 -16.7494 -4.74687 -14.9 0 -0 91.0243 PRESSURE: 2001600 -11210.5 157.892 351.728 157.892 -11828.8 6.88486 365.115 10.9257 -13673.3 GPRESSURE: 2001600 973.063 -36.8225 344.424 -10.7833 431.982 68.5037 270.713 -102.29 -1287.23 PRESSAVG: 2001600 778.532 158.531 93.8916 158.531 518.38 -37.3337 105.314 -29.2701 -1175.9 GPRESSAVG: 2001600 776.734 151.637 101.171 158.636 512.181 -25.0817 102.68 -18.6226 -1173.09 ENERGY: 2001600 6467.5714 12127.2315 4990.3605 249.1789 -113332.7644 1172.7860 2.3642 0.0000 35085.8118 -53237.4601 307.4001 -88323.2719 -53052.2870 308.0292 -12237.5369 39.2712 455174.3482 40.3380 38.6069 SMD 2001700 -16.6972 -4.42995 -14.631 0 0 -2.78748 PRESSURE: 2001700 -11347.8 84.7326 144.896 84.7326 -11288.7 61.9492 160.421 67.0182 -12687 GPRESSURE: 2001700 924.144 159.583 130.862 37.8346 960.641 -25.1075 -6.96198 -11.7869 -943.992 PRESSAVG: 2001700 689.768 176.626 114.169 176.626 545.329 25.657 128.926 28.3 -1240 GPRESSAVG: 2001700 690.204 179.031 118.793 175.446 550.631 14.0007 127.883 29.1896 -1249.08 ENERGY: 2001700 6420.3341 12289.4068 4977.0152 230.7606 -113413.3834 1234.5992 2.2113 0.0000 35182.8479 -53076.2084 308.2502 -88259.0563 -52893.6404 308.9788 -11774.4998 313.5976 454543.2397 -1.6338 -2.7479 SMD 2001800 -16.5902 -3.80352 -14.5289 0 0 -38.5842 PRESSURE: 2001800 -11783.2 139.714 186.127 139.714 -11988.7 -130.68 204.041 -132.409 -14289.8 GPRESSURE: 2001800 507.485 317.091 110.391 264.682 299.201 -147.902 229.933 -75.5774 -1857.56 PRESSAVG: 2001800 667.509 118.318 183.528 118.318 509.698 22.6132 200.583 24.3212 -1165.82 GPRESSAVG: 2001800 676.535 115.694 170.222 121.493 514.82 20.6338 206.915 29.9373 -1166.35 ENERGY: 2001800 6429.7737 12181.2376 5003.8949 244.1520 -113447.5541 1121.4618 1.3649 0.0000 35327.8429 -53137.8263 309.5206 -88465.6692 -52954.2253 309.8027 -12687.2317 -350.2920 454995.2723 3.7961 8.3351 SMD 2001900 -16.5577 -3.58303 -14.6628 0 -0 7.57498 PRESSURE: 2001900 -11676.4 65.3777 -83.846 65.3777 -11931.1 91.9021 -68.2661 91.1907 -13362.8 GPRESSURE: 2001900 602.24 -124.275 89.1437 27.7223 380.831 182.493 141.946 50.0696 -1230.34 PRESSAVG: 2001900 817.304 59.1574 106.858 59.1574 468.46 105.32 122.871 103.74 -1252.23 GPRESSAVG: 2001900 811.51 58.2014 117.266 62.5714 466.773 111.322 119.714 92.5522 -1234.88 ENERGY: 2001900 6431.4357 12184.5928 4997.9173 221.7242 -113548.5840 1128.2693 2.0452 0.0000 35417.8976 -53164.7019 310.3096 -88582.5994 -52972.3280 309.9641 -12323.4496 -82.4241 454868.9216 11.1770 14.4669 SMD 2002000 -16.5548 -3.93193 -14.3552 0 0 -99.631 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2002000 -11878.3 356.608 138.157 356.608 -12056.8 132.135 151.566 121.75 -13212 GPRESSURE: 2002000 574.726 306.407 175.422 288.982 385.928 92.897 422.359 24.8665 -1175.19 PRESSAVG: 2002000 685.725 21.6357 131.671 21.6357 366.475 54.4013 148.496 47.0318 -1106.06 GPRESSAVG: 2002000 676.412 18.1748 124.038 12.4283 379.588 46.87 150.444 49.3795 -1115.95 TIMING: 2002000 CPU: 17035.2, 0.0229308/step Wall: 17035.2, 0.0229308/step, 33.4853 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2002000 6423.5103 12209.5909 5024.5557 248.8149 -113348.3616 1176.7279 1.8198 0.0000 35092.0597 -53171.2825 307.4548 -88263.3421 -52981.8508 308.4086 -12382.3585 -71.5128 455218.2620 -17.9538 -19.9823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2002000 WRITING COORDINATES TO DCD FILE AT STEP 2002000 WRITING COORDINATES TO RESTART FILE AT STEP 2002000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2002000 FINISHED WRITING RESTART VELOCITIES SMD 2002100 -16.8925 -4.463 -14.4331 0 0 -72.9194 PRESSURE: 2002100 -11102.8 119.133 174.612 119.133 -11807.6 -277.02 191.619 -281.957 -14200.2 GPRESSURE: 2002100 1108.52 264.204 116.259 84.5885 389.407 -11.0759 204.847 26.9711 -1771.32 PRESSAVG: 2002100 802.38 53.9445 273.63 53.9445 497.524 42.5238 288.449 34.9502 -1192.59 GPRESSAVG: 2002100 807.43 51.757 270.218 60.2743 482.365 48.7786 285.802 37.1153 -1193.31 ENERGY: 2002100 6494.1717 12192.1709 5008.4552 247.6580 -113273.8881 1079.5953 1.6470 0.0000 35198.7525 -53051.4375 308.3896 -88250.1900 -52856.9645 308.8078 -12370.2031 -91.1313 455783.9430 35.7703 32.1623 SMD 2002200 -16.9933 -4.64897 -14.5206 0 0 -42.8745 PRESSURE: 2002200 -11436.7 93.5888 297.953 93.5888 -11567.4 178.974 313.741 171.69 -13643.3 GPRESSURE: 2002200 558.682 177.74 184.311 199.754 474.624 153.011 97.6593 45.9964 -1484.69 PRESSAVG: 2002200 795.411 29.2413 115.237 29.2413 484.78 32.3294 130.454 27.1803 -1356.62 GPRESSAVG: 2002200 787.327 38.2022 113.121 38.3504 485.867 29.7959 119.669 25.3719 -1353.06 ENERGY: 2002200 6478.5443 12289.6016 4995.2396 263.8698 -113222.0469 1029.4275 1.5295 0.0000 35151.1831 -53012.6516 307.9728 -88163.8347 -52823.9482 308.7904 -12215.7992 -150.4600 456154.5196 -25.4777 -26.6224 SMD 2002300 -17.2575 -4.04164 -14.6724 0 -0 9.5016 PRESSURE: 2002300 -11838.7 247.047 30.3505 247.047 -11370.2 314.809 47.775 318.476 -13140.2 GPRESSURE: 2002300 593.213 133.835 136.297 105.836 927.823 266.215 5.07651 219.073 -955.2 PRESSAVG: 2002300 635.244 42.7512 146.469 42.7512 547.056 14.2674 162.461 13.3544 -1216.8 GPRESSAVG: 2002300 645.042 38.6707 149.508 41.0518 554.239 18.1273 173.926 5.35015 -1227.17 ENERGY: 2002300 6409.5900 12135.9702 4991.0535 266.3243 -113571.4074 1487.3787 2.1871 0.0000 35143.7754 -53135.1283 307.9079 -88278.9037 -52952.7545 308.5104 -12116.3497 188.6121 454644.0627 -11.4993 -9.2970 SMD 2002400 -16.874 -3.66978 -14.7624 0 -0 40.4342 PRESSURE: 2002400 -11828.6 -374.247 186.468 -374.247 -12013.8 146.574 203.674 144.256 -13824 GPRESSURE: 2002400 481.906 -320.475 178.676 -264.22 288.183 -19.4943 240.362 82.2802 -1524.44 PRESSAVG: 2002400 621.321 1.64887 191.319 1.64887 610.409 59.5082 211.649 63.4003 -1214.23 GPRESSAVG: 2002400 614.82 -2.19663 203.609 -1.79831 606.348 57.689 212.546 74.9921 -1209.44 ENERGY: 2002400 6465.4601 12258.5567 5020.7722 258.7256 -113454.9004 1218.5319 2.3132 0.0000 35002.1059 -53228.4348 306.6667 -88230.5407 -53039.9474 308.4871 -12555.4492 -251.4499 455210.8839 5.8332 3.9089 SMD 2002500 -16.5225 -3.29227 -14.7692 0 -0 42.4351 PRESSURE: 2002500 -11301.4 -203.864 67.2759 -203.864 -11475.1 304.72 77.9143 301.232 -13619.7 GPRESSURE: 2002500 956.391 29.8232 83.0928 64.9897 753.63 -2.94364 24.8869 -30.5939 -1425.08 PRESSAVG: 2002500 629.45 53.7288 104.588 53.7288 672.116 -1.8108 116.501 -7.77218 -1263.6 GPRESSAVG: 2002500 631.361 58.2339 94.5406 66.2239 671.212 -5.63001 118.919 5.00695 -1251.7 ENERGY: 2002500 6445.1850 12317.6301 4983.2837 253.7271 -113477.4971 1134.4524 3.5330 0.0000 35266.9834 -53072.7023 308.9874 -88339.6857 -52885.4521 308.2259 -12132.0610 94.9791 455329.0477 12.6544 16.9583 SMD 2002600 -16.0772 -2.67112 -14.5333 0 0 -39.8524 PRESSURE: 2002600 -11463.7 253.918 29.5954 253.918 -11731 63.9609 42.1969 51.098 -13246.6 GPRESSURE: 2002600 873.263 150.031 81.2327 93.6591 632.843 -248.084 -9.6853 -64.9125 -1263.04 PRESSAVG: 2002600 721.035 177.616 159.889 177.616 621.516 163.659 170.82 157.658 -1301.23 GPRESSAVG: 2002600 714.081 181.651 160.331 163.668 621.508 169.166 157.351 130.811 -1299.62 ENERGY: 2002600 6518.1570 12224.3381 5022.4406 240.6413 -113899.0192 1506.0408 1.9194 0.0000 35227.1156 -53158.3665 308.6381 -88385.4821 -52972.1911 309.4444 -12147.1026 81.0236 454960.2501 13.7733 11.9884 SMD 2002700 -16.431 -2.92766 -14.482 0 0 -58.0007 PRESSURE: 2002700 -11618.6 204.147 311.693 204.147 -11319.7 499.949 316.081 490.864 -13101.8 GPRESSURE: 2002700 747.075 107.956 110.415 78.778 742.862 167.072 184.36 222.535 -835.092 PRESSAVG: 2002700 616.412 150.559 99.3406 150.559 609.59 45.1135 107.983 36.0576 -1197.57 GPRESSAVG: 2002700 625.356 140.596 91.0574 147.473 611.269 46.4624 112.113 49.7174 -1208.16 ENERGY: 2002700 6326.8159 12216.0358 5039.3549 247.8397 -113655.3562 1400.3091 0.4903 0.0000 35328.3166 -53096.1940 309.5247 -88424.5105 -52906.2780 309.4157 -12013.3703 218.2818 455335.5727 9.4789 9.4889 SMD 2002800 -16.5476 -3.48057 -15.0041 0 -0 123.021 PRESSURE: 2002800 -11176.5 98.0363 100.704 98.0363 -11038.5 367.123 106.28 363.6 -12705.3 GPRESSURE: 2002800 1028.95 171.712 -53.4891 241.02 1088.7 274.568 -42.3716 83.9054 -659.791 PRESSAVG: 2002800 682.93 101.298 165.054 101.298 583.484 64.4925 170.12 57.1221 -1225.77 GPRESSAVG: 2002800 683.003 98.5326 175.064 103.524 576.794 53.4666 179.725 56.5544 -1222.49 ENERGY: 2002800 6448.3716 12355.3318 5044.2583 244.1318 -113345.5841 1196.2858 1.0558 0.0000 34973.2024 -53082.9466 306.4134 -88056.1490 -52898.2060 308.9270 -11640.0871 485.9523 455517.3660 13.5480 12.4355 SMD 2002900 -16.5692 -3.62864 -15.4545 0 -0 279.115 PRESSURE: 2002900 -11865.3 15.3601 546.816 15.3601 -11609.5 -11.9599 550.239 -13.9662 -13305.8 GPRESSURE: 2002900 435.57 -36.3979 304.732 13.5925 628.289 -24.9246 93.299 -99.4591 -1287.83 PRESSAVG: 2002900 571.076 92.7757 168.154 92.7757 528.059 17.9189 171.08 18.1388 -1238.87 GPRESSAVG: 2002900 573.775 101.702 160.876 100.744 528.989 19.3746 164.286 20.77 -1236.53 ENERGY: 2002900 6432.9865 12211.6855 4981.6369 254.7805 -113476.2889 1112.4577 1.2207 0.0000 35467.6375 -53013.8836 310.7454 -88481.5211 -52820.8846 308.8760 -12260.1729 -74.6577 455335.3339 -46.5791 -44.5879 SMD 2003000 -16.6441 -4.27993 -14.6142 0 0 -13.1444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2003000 -11364.6 315.467 459.395 315.467 -11796.4 693.73 463.135 691.342 -13404.5 GPRESSURE: 2003000 767.975 85.3582 204.874 96.5782 480.185 246.435 171.306 49.7869 -1282.84 PRESSAVG: 2003000 683.989 207.816 173.302 207.816 591.729 124.197 178.807 121.959 -1098.92 GPRESSAVG: 2003000 683.852 209.507 181.093 200.787 596.261 120.883 178.026 118.701 -1101.03 TIMING: 2003000 CPU: 17058.2, 0.0229631/step Wall: 17058.2, 0.0229631/step, 33.5262 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2003000 6411.6803 12258.0368 5101.3893 232.3194 -113181.7052 923.6542 1.1424 0.0000 35261.5824 -52991.9004 308.9401 -88253.4828 -52802.0340 309.4624 -12188.5143 -11.5601 455934.1611 58.9324 59.6955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2003000 WRITING COORDINATES TO DCD FILE AT STEP 2003000 WRITING COORDINATES TO RESTART FILE AT STEP 2003000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2003000 FINISHED WRITING RESTART VELOCITIES SMD 2003100 -16.8625 -4.51781 -14.0945 0 0 -194.022 PRESSURE: 2003100 -12020.4 448.214 59.5653 448.214 -12025.7 617.355 62.427 617.192 -13752.3 GPRESSURE: 2003100 267.039 191.699 118.027 106.802 336.349 248.754 91.8373 279.235 -1624.52 PRESSAVG: 2003100 683.955 178.867 104.732 178.867 497.316 45.4633 109.795 42.5261 -1230.46 GPRESSAVG: 2003100 679.101 176.632 100.568 182.089 498.083 52.0087 107.279 46.3996 -1228.22 ENERGY: 2003100 6401.4525 12299.5868 5032.4278 258.1152 -113409.0702 1217.4734 0.8162 0.0000 35216.9672 -52982.2309 308.5492 -88199.1982 -52801.8037 309.8494 -12599.4582 -340.3768 455660.1217 -16.3970 -17.0107 SMD 2003200 -17.1875 -4.25274 -14.2738 0 0 -132.081 PRESSURE: 2003200 -11232.7 -3.03276 85.0747 -3.03276 -11831.1 -162.7 91.0125 -161.488 -13712.7 GPRESSURE: 2003200 709.647 210.019 100.271 204.165 561.7 -270.592 94.9041 -182.014 -1378.68 PRESSAVG: 2003200 743.381 186.574 155.277 186.574 493.662 79.8087 160.921 79.4671 -1289.48 GPRESSAVG: 2003200 740.085 178.595 156.962 182.201 492.957 83.8421 162.933 73.8403 -1294.7 ENERGY: 2003200 6407.3441 12217.7133 5022.9922 262.4587 -113156.1931 1085.4950 0.2107 0.0000 35273.8009 -52886.1784 309.0471 -88159.9792 -52702.8549 309.3021 -12258.8464 -35.7790 456820.8703 -17.4780 -20.5525 LDB: ============= START OF LOAD BALANCING ============== 17070.4 LDB: ============== END OF LOAD BALANCING =============== 17070.4 SMD 2003300 -17.2073 -3.78779 -14.9948 0 -0 118.062 PRESSURE: 2003300 -11945.2 -129.692 -111.267 -129.692 -12114.4 -237.338 -115.887 -223.968 -13801.9 GPRESSURE: 2003300 188.221 -30.1974 35.3739 9.61344 255.57 -236.049 81.3918 -217.452 -1495.45 PRESSAVG: 2003300 675.53 125.947 39.3916 125.947 577.471 32.3072 38.5906 38.6258 -1274.21 GPRESSAVG: 2003300 683.428 130.523 42.9719 129.093 573.668 20.0355 43.3916 34.9766 -1274.39 ENERGY: 2003300 6458.2121 12199.8467 5055.0319 256.6118 -113400.5965 1206.4477 0.7928 0.0000 35183.3920 -53040.2616 308.2550 -88223.6536 -52856.8004 309.2695 -12620.4989 -350.5542 456086.3403 -7.0698 -5.7650 LDB: ============= START OF LOAD BALANCING ============== 17072.7 LDB: TIME 17072.7 LOAD: AVG 1.51009 MAX 1.55261 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22682 LDB: TIME 17072.7 LOAD: AVG 1.51009 MAX 1.55261 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22682 LDB: ============== END OF LOAD BALANCING =============== 17072.7 SMD 2003400 -16.835 -3.41273 -15.4663 0 -0 281.511 PRESSURE: 2003400 -11643.4 210.468 19.5059 210.468 -11378.3 -304.755 19.1266 -285.672 -13868.2 GPRESSURE: 2003400 299.445 100.166 -6.57051 322.364 643.856 -228.193 -33.1611 -229.1 -1523.04 PRESSAVG: 2003400 642.897 81.1055 137.57 81.1055 568.155 -93.9517 133.571 -80.1655 -1211 GPRESSAVG: 2003400 647.198 88.5558 133.87 78.4365 564.909 -83.4348 128.064 -84.3854 -1211.18 ENERGY: 2003400 6332.8705 12240.1247 5008.6838 257.2804 -113272.2632 1065.8142 0.8672 0.0000 35406.9916 -52959.6308 310.2140 -88366.6224 -52774.5258 308.9475 -12296.6177 -193.2454 456224.5005 0.0169 0.3077 SMD 2003500 -16.5197 -3.22527 -14.9164 0 -0 90.1213 PRESSURE: 2003500 -10937.6 -99.4059 -317.639 -99.4059 -11081.8 -210.505 -312.696 -189.242 -13706.2 GPRESSURE: 2003500 1125.64 57.1499 -203.177 -102.121 957.695 -128.771 -69.0705 -84.1609 -1436.54 PRESSAVG: 2003500 655.861 92.9561 122.419 92.9561 599.903 -113.789 124.812 -91.1034 -1274.19 GPRESSAVG: 2003500 645.167 84.1742 118.182 87.1924 606.387 -114.541 135.591 -79.5697 -1274.63 ENERGY: 2003500 6416.2242 12207.1401 5039.6740 261.8679 -113635.1097 1370.6843 1.3749 0.0000 35363.2572 -52974.8870 309.8309 -88338.1442 -52790.2203 309.1983 -11908.5423 215.5988 455732.5013 -6.1428 -7.6917 SMD 2003600 -16.2206 -3.45629 -14.2468 0 0 -142.836 PRESSURE: 2003600 -11950.9 114.605 277.724 114.605 -11415.9 -88.1566 274.612 -69.6817 -13763.8 GPRESSURE: 2003600 587.371 124.17 248.241 5.06476 926.442 106.154 68.8345 -35.8555 -1378.48 PRESSAVG: 2003600 634.769 -17.9688 96.7989 -17.9688 732.258 -46.4265 98.1194 -27.9615 -1368.76 GPRESSAVG: 2003600 645.342 -5.02205 99.6231 -11.1052 739.071 -48.7464 95.406 -30.9944 -1364.5 ENERGY: 2003600 6424.0439 12373.8787 5057.1539 251.7443 -113521.4356 1286.3662 1.5202 0.0000 35176.9642 -52949.7639 308.1987 -88126.7281 -52761.1160 309.3257 -12376.8717 45.1097 455574.2256 -0.5771 6.6374 SMD 2003700 -16.9846 -3.92439 -14.7044 0 -0 15.7596 PRESSURE: 2003700 -11867.5 3.86373 -37.4056 3.86373 -11126.6 109.77 -36.415 125.551 -13610.8 GPRESSURE: 2003700 837.874 16.84 127.37 98.1331 1070.47 77.8453 17.1111 173.631 -1331.74 PRESSAVG: 2003700 562.573 83.1719 193.2 83.1719 776.054 -49.5587 193.509 -35.5303 -1373.87 GPRESSAVG: 2003700 564.726 67.3228 193.314 93.4596 779.756 -49.5238 180.566 -38.5664 -1382.12 ENERGY: 2003700 6415.0946 12315.4566 5018.9939 259.3496 -113405.7915 1173.0302 1.2928 0.0000 35290.7115 -52931.8622 309.1953 -88222.5737 -52744.8317 309.5026 -12201.6432 192.2029 454981.1486 -11.7479 -12.5458 SMD 2003800 -17.8374 -4.84457 -15.5996 0 -0 326.424 PRESSURE: 2003800 -11775.2 163.305 105.674 163.305 -11206.2 -274.886 101.894 -250.303 -13747.6 GPRESSURE: 2003800 866.034 -32.9592 419.367 202.423 898.511 -251.368 125.989 -163.593 -1328.53 PRESSAVG: 2003800 595.596 94.1294 97.5245 94.1294 743.442 -55.9996 96.2885 -38.422 -1328.89 GPRESSAVG: 2003800 590.386 109.075 94.1418 84.3794 737.953 -60.7278 108.483 -33.7829 -1330.36 ENERGY: 2003800 6337.8344 12290.3184 5003.8655 246.6723 -113362.0639 1293.5986 1.7479 0.0000 35243.4029 -52944.6241 308.7808 -88188.0269 -52754.4004 309.3109 -12243.0164 145.3377 455608.1012 3.3823 -0.6739 SMD 2003900 -18.0725 -5.58478 -15.9246 0 -0 438.965 PRESSURE: 2003900 -11410.3 55.9855 360.649 55.9855 -11162.1 -298.284 350.911 -279.916 -13595.5 GPRESSURE: 2003900 848.028 82.2408 272.801 81.8829 800.175 -317.682 296.135 -82.6892 -1183.73 PRESSAVG: 2003900 578.6 144.244 103.945 144.244 775.309 -67.9913 101.466 -49.3218 -1273.09 GPRESSAVG: 2003900 576.032 132.53 100.178 143.038 764.943 -63.6685 95.0289 -55.348 -1270.86 ENERGY: 2003900 6417.4170 12335.3495 5019.5344 245.8873 -113398.3313 1125.7142 1.5823 0.0000 35348.4943 -52904.3523 309.7015 -88252.8466 -52722.0819 310.4258 -12055.9546 154.8229 455944.1433 26.9390 23.3699 SMD 2004000 -17.7673 -5.64754 -15.6689 0 -0 349.789 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2004000 -11280.6 362.203 78.9417 362.203 -10594.6 181.876 76.8215 200.706 -13289.6 GPRESSURE: 2004000 549.055 264.488 -180.755 202.789 1114.89 -171.218 -155.549 103.056 -1020.58 PRESSAVG: 2004000 534.677 130.652 20.5872 130.652 658.249 -24.6528 14.6488 -5.58781 -1261.5 GPRESSAVG: 2004000 525.195 120.438 15.9518 123.032 660.841 -16.3957 16.257 2.33067 -1257.81 TIMING: 2004000 CPU: 17081.2, 0.0229743/step Wall: 17081.2, 0.0229743/step, 33.5361 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2004000 6435.6998 12348.5159 5010.6300 243.7801 -113220.2261 1201.8848 1.5882 0.0000 35099.1740 -52878.9532 307.5171 -87978.1272 -52691.8575 309.7479 -11721.5825 214.4539 456413.2600 -22.8571 -23.9245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2004000 WRITING COORDINATES TO DCD FILE AT STEP 2004000 WRITING COORDINATES TO RESTART FILE AT STEP 2004000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2004000 FINISHED WRITING RESTART VELOCITIES SMD 2004100 -17.4982 -4.92272 -15.3893 0 -0 252.326 PRESSURE: 2004100 -11789.2 6.23267 165.972 6.23267 -11788.3 151.659 166.897 176.939 -13351.6 GPRESSURE: 2004100 317.419 4.77113 184.284 198.258 401.42 -93.8595 214.427 130.704 -1143.57 PRESSAVG: 2004100 483.412 117.569 26.8608 117.569 684.965 -74.3277 25.3424 -54.2134 -1174.46 GPRESSAVG: 2004100 490.924 125.944 31.3338 126.754 690.714 -78.6333 23.9033 -58.1914 -1182.3 ENERGY: 2004100 6308.3526 12204.6541 5060.0916 249.5375 -113381.2261 1240.7593 2.0379 0.0000 35483.9964 -52831.7968 310.8887 -88315.7932 -52642.6986 310.3268 -12309.7129 -141.5771 455872.9880 -2.0282 -0.2212 SMD 2004200 -17.44 -3.74584 -15.15 0 -0 168.841 PRESSURE: 2004200 -11496.1 7.80823 -139.436 7.80823 -11552.5 -204.418 -129.139 -184.329 -13296.5 GPRESSURE: 2004200 508.142 -63.6914 -30.1029 31.9743 692.192 -150.905 -82.4476 11.0855 -1113.15 PRESSAVG: 2004200 529.019 53.9871 45.1312 53.9871 660.685 32.8407 47.2822 55.8561 -1210.7 GPRESSAVG: 2004200 530.98 55.7706 56.5655 60.0705 662.018 30.1456 51.184 67.6898 -1200.59 ENERGY: 2004200 6417.4994 12305.6794 5092.0169 239.3707 -113400.8322 1177.1797 2.1051 0.0000 35443.7993 -52723.1815 310.5365 -88166.9809 -52541.7981 310.6911 -12115.0364 29.0609 455681.2684 -6.9992 -2.5294 SMD 2004300 -16.8541 -3.28495 -14.8711 0 -0 71.6148 PRESSURE: 2004300 -11540.2 498.441 -45.3914 498.441 -11447 -277.802 -39.1675 -267.336 -14088.3 GPRESSURE: 2004300 652.484 69.5758 -265.391 106.89 388.759 -320.138 25.4911 -340.168 -1646.2 PRESSAVG: 2004300 608.262 88.2372 -27.2763 88.2372 610.546 -54.6428 -17.0671 -35.5154 -1344.84 GPRESSAVG: 2004300 611.303 87.735 -28.692 73.4074 614.421 -49.7784 -17.3075 -44.9026 -1347.13 ENERGY: 2004300 6350.0383 12322.4993 5045.3974 280.7058 -113211.0770 1064.4395 1.7571 0.0000 35370.8465 -52775.3931 309.8974 -88146.2396 -52588.9250 310.5824 -12358.4831 -201.6525 455026.9732 -42.0118 -40.4675 SMD 2004400 -17.1014 -3.14033 -14.891 0 -0 78.1508 PRESSURE: 2004400 -11913.2 700.417 -336.224 700.417 -11397.2 106.391 -335.965 109.199 -13361.6 GPRESSURE: 2004400 696.955 420.775 -314.41 392.543 786.931 156.783 -258.834 -21.437 -1172.39 PRESSAVG: 2004400 555.161 76.2216 -32.8656 76.2216 711.962 -71.0124 -29.2604 -64.5029 -1292.91 GPRESSAVG: 2004400 555.55 72.8127 -35.4088 82.9606 703.113 -68.3549 -27.7591 -76.5719 -1299.07 ENERGY: 2004400 6406.7396 12302.4323 5038.6244 265.3377 -113177.5665 1095.8369 1.6451 0.0000 35309.0319 -52757.9186 309.3558 -88066.9505 -52570.8804 310.2396 -12223.9796 103.8304 455413.6581 -8.5974 -13.4694 SMD 2004500 -16.8192 -3.43492 -14.7504 0 -0 28.9811 PRESSURE: 2004500 -11809.4 525.374 66.6402 525.374 -12007.9 -99.3764 61.0736 -88.1303 -13272.4 GPRESSURE: 2004500 519.279 467.202 71.8307 256.311 465.132 -113.728 165.469 71.2973 -1367.09 PRESSAVG: 2004500 647.178 76.9289 -16.8496 76.9289 543.802 -20.9285 -20.5278 -13.0131 -1178.4 GPRESSAVG: 2004500 642.604 78.833 -11.8081 71.3754 549.046 -32.8701 -16.642 -6.68315 -1170.38 ENERGY: 2004500 6377.8239 12349.3166 5044.3732 242.7801 -113545.0709 1222.0121 1.4335 0.0000 35535.3691 -52771.9625 311.3388 -88307.3315 -52585.6116 311.1047 -12363.2608 -127.5589 455612.6296 4.1931 7.0899 SMD 2004600 -16.9067 -3.51553 -14.5702 0 0 -33.9756 PRESSURE: 2004600 -11608.6 274.033 -70.3772 274.033 -12301.6 -41.5148 -64.0565 -36.8751 -13071.4 GPRESSURE: 2004600 790.751 473.536 198.678 72.5939 178.398 -74.0791 30.6092 55.3669 -1120.84 PRESSAVG: 2004600 666.715 206.231 -102.898 206.231 391.794 -42.2874 -102.169 -35.8256 -1144.66 GPRESSAVG: 2004600 664.283 225.447 -98.88 204.826 389.654 -28.5644 -100.316 -18.5772 -1146.45 ENERGY: 2004600 6337.6497 12333.9273 5052.0127 237.8003 -113320.6665 1216.5380 1.1653 0.0000 35460.3654 -52681.2077 310.6817 -88141.5731 -52494.9461 311.5313 -12327.1998 -50.5648 455500.5810 -28.7187 -30.8364 SMD 2004700 -17.2167 -3.7554 -14.3049 0 0 -126.48 PRESSURE: 2004700 -11149.4 -93.9376 329.309 -93.9376 -12004.3 64.7069 337.649 76.6389 -13105.4 GPRESSURE: 2004700 1003.53 -120.101 361.134 -260.738 508.911 177.488 198.913 116.086 -829.269 PRESSAVG: 2004700 714.893 60.0207 123.805 60.0207 455.205 -30.6766 131.449 -22.8654 -1028.78 GPRESSAVG: 2004700 714.259 38.7697 121.104 66.0982 447.369 -29.8748 117.302 -33.9873 -1026.97 ENERGY: 2004700 6366.2327 12428.0673 5039.4768 261.7607 -113360.8273 1106.7172 1.4010 0.0000 35406.4351 -52750.7365 310.2092 -88157.1716 -52562.7168 310.0985 -12086.3499 227.7229 455760.7070 47.1057 44.8872 SMD 2004800 -17.2771 -4.13837 -14.5014 0 0 -58.5591 PRESSURE: 2004800 -11683.5 61.3013 -221.343 61.3013 -11493.3 186.848 -208.388 207.915 -13729 GPRESSURE: 2004800 426.457 -5.92026 -147.985 202.616 572.861 157.464 -88.5409 152.35 -1427.62 PRESSAVG: 2004800 798.256 129.739 59.9325 129.739 488.675 -17.9689 69.7242 -1.78316 -1237.1 GPRESSAVG: 2004800 804.709 136.241 56.2858 128.091 489.066 -22.1096 75.8805 -16.8336 -1233.3 ENERGY: 2004800 6323.8357 12248.0785 5033.4471 248.6802 -113441.7882 1180.7741 3.9217 0.0000 35677.1966 -52725.8544 312.5814 -88403.0510 -52532.5366 311.1176 -12301.9223 -142.7687 456125.3123 16.6105 20.1582 SMD 2004900 -17.5261 -4.54763 -15.1683 0 -0 172.764 PRESSURE: 2004900 -11074.4 -93.6132 214.111 -93.6132 -11812.4 -416.606 217.08 -410.478 -13344.2 GPRESSURE: 2004900 1072.25 54.4135 210.787 -46.6022 427.817 -452.835 109.146 -268.245 -1318.83 PRESSAVG: 2004900 715.128 94.1895 99.8345 94.1895 560.041 36.9651 107.947 50.9394 -1223.75 GPRESSAVG: 2004900 706.584 102.338 100.8 91.0622 572.331 28.4715 102.938 66.4163 -1231.21 ENERGY: 2004900 6514.8205 12198.8723 5074.1994 238.7038 -113610.2102 1366.2791 2.5553 0.0000 35657.5990 -52557.1808 312.4097 -88214.7799 -52371.3286 311.4984 -12076.9997 60.4134 455312.1259 17.1386 15.9029 SMD 2005000 -17.6394 -4.89885 -15.0825 0 -0 142.603 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2005000 -11735.7 811.217 481.148 811.217 -11879.3 24.9539 484.247 20.5119 -12674.5 GPRESSURE: 2005000 496.814 616.06 281.127 469.429 149.255 151.71 347.798 97.1219 -912.617 PRESSAVG: 2005000 730.926 131.767 189.993 131.767 497.583 -67.2489 193.894 -64.6542 -1221.44 GPRESSAVG: 2005000 730.68 123.532 187.216 141.854 488.749 -70.9859 194.835 -67.0112 -1215.64 TIMING: 2005000 CPU: 17104.1, 0.0229313/step Wall: 17104.1, 0.0229313/step, 33.4669 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2005000 6433.7035 12313.9439 5052.9591 224.6787 -113186.5440 1099.1347 1.9462 0.0000 35471.4481 -52588.7298 310.7788 -88060.1779 -52400.9017 311.5825 -12096.5170 -88.8495 455115.8756 2.3577 1.2637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2005000 WRITING COORDINATES TO DCD FILE AT STEP 2005000 WRITING COORDINATES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART VELOCITIES SMD 2005100 -17.8146 -4.54706 -14.8154 0 -0 49.4858 PRESSURE: 2005100 -11239.7 231.631 353.465 231.631 -11955.1 -0.0953345 364.45 3.99432 -12531.7 GPRESSURE: 2005100 785.449 10.6141 142.335 81.9488 414.285 -7.79399 356.202 43.1973 -709.884 PRESSAVG: 2005100 831.77 192.43 205.629 192.43 387.4 0.528136 215.405 -0.456051 -1265.94 GPRESSAVG: 2005100 833.785 179.976 204.73 188.863 397.899 0.188035 217.032 2.17596 -1265.04 ENERGY: 2005100 6401.8204 12307.2083 5088.7872 247.2284 -113532.6972 1445.2914 4.4386 0.0000 35375.8717 -52662.0512 309.9414 -88037.9229 -52476.9715 310.6514 -11908.8362 163.2833 455780.0237 -15.5907 -11.1188 SMD 2005200 -17.4505 -4.48923 -14.8979 0 -0 77.7845 PRESSURE: 2005200 -11179.3 118.755 358.9 118.755 -11305.5 258.91 367.125 251.663 -12953.9 GPRESSURE: 2005200 707.763 138.493 277.471 278.735 652.58 307.453 217.775 251.987 -735.106 PRESSAVG: 2005200 769.937 98.2665 242.729 98.2665 416.821 -16.6464 252.313 -21.907 -1164.01 GPRESSAVG: 2005200 764.11 112.758 249.889 97.4619 415.19 -13.8132 247.207 -20.957 -1159.07 ENERGY: 2005200 6324.9750 12344.0950 5005.1397 268.1824 -113435.7440 1173.8122 2.4588 0.0000 35660.1231 -52656.9578 312.4318 -88317.0809 -52467.0227 311.1192 -11812.8734 208.4125 456165.6774 7.5826 6.7434 SMD 2005300 -17.0183 -4.08228 -14.9605 0 -0 99.1975 PRESSURE: 2005300 -12180.7 80.2489 233.255 80.2489 -11928.3 -88.3835 230.838 -88.8715 -14161.1 GPRESSURE: 2005300 7.54792 260.234 89.9823 124.972 170.986 68.0571 114.897 -25.9929 -1782.02 PRESSAVG: 2005300 735.064 0.115406 226.936 0.115406 511.641 -80.2718 227.964 -84.284 -1272.68 GPRESSAVG: 2005300 748.653 -8.37894 220.428 1.91554 506.887 -66.7097 230.026 -95.3082 -1278.08 ENERGY: 2005300 6410.9066 12382.4287 4996.4956 254.5592 -113305.3957 1087.8854 1.2571 0.0000 35401.6102 -52770.2529 310.1669 -88171.8631 -52578.1807 311.4027 -12756.6791 -534.4962 456348.3379 -8.6581 -7.5136 SMD 2005400 -16.9731 -3.64831 -14.4355 0 0 -83.5628 PRESSURE: 2005400 -11772.7 -72.8795 376.525 -72.8795 -12309.2 31.44 375.06 41.2593 -13742.4 GPRESSURE: 2005400 625.713 90.8139 210.571 55.3327 390.574 80.4458 44.3763 -31.8919 -1450.92 PRESSAVG: 2005400 700.825 84.0957 186.614 84.0957 557.538 20.1923 183.381 27.83 -1130.49 GPRESSAVG: 2005400 697.593 87.696 181.298 76.1353 565.234 12.0315 185.597 48.6099 -1127.53 ENERGY: 2005400 6462.8002 12512.4265 5049.4462 239.7373 -113401.7109 1148.0910 3.7645 0.0000 35179.0968 -52806.3484 308.2174 -87985.4452 -52620.1977 310.6430 -12608.0803 -144.8786 455578.9823 42.6251 45.0981 SMD 2005500 -16.6455 -3.57697 -14.1283 0 0 -190.632 PRESSURE: 2005500 -11707.4 214.323 394.865 214.323 -12306.6 82.2796 399.759 94.508 -13690.5 GPRESSURE: 2005500 446.312 129.849 241.047 135.203 615.117 -220.435 538.465 -35.0332 -1125.99 PRESSAVG: 2005500 759.845 -1.93084 204.156 -1.93084 500.098 -15.7064 206.001 -2.57252 -1283.73 GPRESSAVG: 2005500 757.869 -10.2915 210.258 -6.43889 492.638 -14.5169 203.279 -10.5488 -1286.99 ENERGY: 2005500 6500.0573 12301.8127 5132.7174 237.7311 -113617.6072 1372.7398 2.8469 0.0000 35259.8125 -52809.8894 308.9245 -88069.7019 -52627.6765 309.9307 -12568.1456 -21.5193 456026.7466 -7.9288 -12.1618 SMD 2005600 -16.9626 -3.50944 -14.753 0 -0 26.0406 PRESSURE: 2005600 -12032.6 103.342 244.314 103.342 -11697.9 -71.1025 243.878 -59.9651 -13308.7 GPRESSURE: 2005600 542.14 169.352 83.127 204.849 750.342 -21.5435 18.262 -130.911 -986.528 PRESSAVG: 2005600 684.446 40.5202 200.08 40.5202 495.672 -82.9767 200.912 -72.6617 -1207.86 GPRESSAVG: 2005600 684.882 50.2828 192.115 50.2284 493.626 -84.0134 214.611 -72.0909 -1223.08 ENERGY: 2005600 6412.3082 12370.0195 5084.2888 241.2974 -113831.3649 1434.7227 2.1851 0.0000 35394.9641 -52891.5790 310.1087 -88286.5432 -52704.4415 310.3694 -12346.4094 101.9849 455596.6833 -9.2472 -14.8574 SMD 2005700 -16.9117 -3.96431 -15.4019 0 -0 251.147 PRESSURE: 2005700 -12059.1 113.597 392.495 113.597 -11714.6 270.138 385.21 279.043 -12855 GPRESSURE: 2005700 402.67 175.976 158.676 -4.76008 531.032 195.493 155.48 266.446 -688.237 PRESSAVG: 2005700 635.887 56.646 249.204 56.646 600.079 -23.292 246.004 -11.7914 -1160.18 GPRESSAVG: 2005700 629.905 58.8623 254.61 50.6605 599.057 -22.1927 239.559 -18.5473 -1154.71 ENERGY: 2005700 6426.3024 12332.5350 5057.5915 251.6755 -113786.9292 1366.8286 1.2946 0.0000 35416.9914 -52933.7102 310.3017 -88350.7016 -52741.2887 310.4817 -12209.5408 81.8216 455303.8018 25.2616 24.7520 SMD 2005800 -17.018 -4.13214 -15.2425 0 -0 195.395 PRESSURE: 2005800 -12132.8 25.9286 620.459 25.9286 -11528.1 143.175 615.816 148.732 -13342 GPRESSURE: 2005800 74.1559 -160.855 467.435 -150.312 235.675 -92.0904 439.797 75.8842 -1254.83 PRESSAVG: 2005800 672.117 9.63232 227.766 9.63232 518.947 -146.604 221.917 -140.849 -1245.09 GPRESSAVG: 2005800 670.535 12.766 226.103 15.245 518.474 -137.711 213.756 -142.785 -1245.73 ENERGY: 2005800 6389.5269 12366.4837 5055.9211 265.1314 -113577.0517 1132.6414 1.3684 0.0000 35544.2957 -52821.6831 311.4170 -88365.9788 -52632.4031 311.1209 -12334.2816 -315.0005 456084.5107 -18.0071 -18.9086 SMD 2005900 -17.5425 -3.83801 -14.8318 0 -0 52.3909 PRESSURE: 2005900 -11363.8 365.036 42.4136 365.036 -11268.2 67.5167 41.4532 61.7934 -13040.2 GPRESSURE: 2005900 582.902 241.094 39.1174 159.247 583.409 -254.708 -9.87309 -101.655 -1178.19 PRESSAVG: 2005900 645.079 33.9935 129.114 33.9935 538.072 -50.3243 127.217 -47.5684 -1214.54 GPRESSAVG: 2005900 652.191 32.5473 126.873 30.4652 537.092 -51.5547 138.497 -46.4622 -1216.99 ENERGY: 2005900 6413.4208 12312.0969 4987.2610 243.5891 -113300.4291 1161.9980 1.9515 0.0000 35349.4826 -52830.6291 309.7102 -88180.1118 -52643.9359 310.4206 -11890.7307 -3.9581 455440.5138 -10.4625 -9.2368 SMD 2006000 -17.4401 -3.89636 -14.4584 0 0 -77.661 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2006000 -11485.8 237.001 151.575 237.001 -11966.3 -11.1235 161.744 -10.3238 -13487 GPRESSURE: 2006000 450.505 151.018 218.092 213.418 140.317 42.0277 214.752 -165.819 -1439.91 PRESSAVG: 2006000 702.448 103.135 150.472 103.135 440.9 17.3655 157.004 15.5611 -1164.78 GPRESSAVG: 2006000 703.509 106.295 164.634 102.441 449.547 11.9087 148.401 8.94395 -1156.17 TIMING: 2006000 CPU: 17127, 0.0228745/step Wall: 17127, 0.0228745/step, 33.3778 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2006000 6374.8619 12408.0205 5082.2488 255.4893 -113374.1366 1126.8412 1.6343 0.0000 35335.8910 -52789.1497 309.5911 -88125.0407 -52602.0953 309.9071 -12313.0292 -283.0310 454590.0582 -7.1444 -1.0388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2006000 WRITING COORDINATES TO DCD FILE AT STEP 2006000 WRITING COORDINATES TO RESTART FILE AT STEP 2006000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2006000 FINISHED WRITING RESTART VELOCITIES SMD 2006100 -17.1877 -4.32661 -14.768 0 -0 29.5331 PRESSURE: 2006100 -11654.6 45.7903 -143.745 45.7903 -11417.6 -209.604 -144.75 -208.566 -13305.2 GPRESSURE: 2006100 637.471 78.0305 -94.7451 63.0269 526.188 -28.3224 -280.204 -13.1148 -1321.57 PRESSAVG: 2006100 665.182 43.7261 68.6165 43.7261 606.686 -60.6265 71.8021 -60.4936 -1303.75 GPRESSAVG: 2006100 675.926 39.2628 58.4404 46.7778 609.662 -65.4095 73.9927 -49.3662 -1303.55 ENERGY: 2006100 6495.7487 12397.9899 5035.8839 245.7293 -113658.1747 1265.6957 1.6436 0.0000 35380.4472 -52835.0364 309.9815 -88215.4836 -52651.3417 310.1585 -12125.7928 -52.6361 455113.1455 -10.6289 -5.9887 SMD 2006200 -17.5456 -4.26729 -14.7871 0 -0 35.8222 PRESSURE: 2006200 -11816.2 -220.077 453.235 -220.077 -11984.1 -274.034 461.285 -268.882 -13624.3 GPRESSURE: 2006200 614.267 1.74881 315.67 -20.4789 514.971 -266.734 421.902 -83.8757 -1163.79 PRESSAVG: 2006200 649.474 29.7897 77.7147 29.7897 696.006 -60.5063 81.0703 -57.8545 -1308.16 GPRESSAVG: 2006200 651.308 25.0704 74.5268 38.6302 686.416 -61.0408 88.6283 -61.8917 -1309.3 ENERGY: 2006200 6571.4087 12321.7821 5022.7065 238.0497 -113299.7941 1064.6616 1.3343 0.0000 35212.5732 -52867.2780 308.5107 -88079.8512 -52686.1698 309.7588 -12474.8586 -11.5187 455537.3737 12.4402 9.4762 SMD 2006300 -17.5209 -4.46128 -14.7675 0 -0 28.6458 PRESSURE: 2006300 -11573.5 74.477 191.259 74.477 -11879.8 -219.66 203.194 -219.047 -13748.3 GPRESSURE: 2006300 830.954 -30.5169 91.5076 298.725 635.245 -329.86 174.431 -108.04 -1577.58 PRESSAVG: 2006300 731.101 -59.1613 75.0459 -59.1613 594.873 -83.2652 85.488 -79.6484 -1393.73 GPRESSAVG: 2006300 723.485 -57.3298 84.1199 -62.1258 595.572 -78.1802 74.4385 -73.5729 -1395.73 ENERGY: 2006300 6463.2698 12355.0148 5028.5275 252.1400 -113488.7283 1215.1386 1.1521 0.0000 35281.2286 -52892.2568 309.1122 -88173.4854 -52706.6377 309.5228 -12400.5269 -37.1256 454924.5574 -22.5864 -25.5572 SMD 2006400 -17.2107 -4.47424 -14.5596 0 0 -43.9046 PRESSURE: 2006400 -10801.3 -92.7599 36.6176 -92.7599 -12033.6 18.4629 45.9934 6.90831 -12921.7 GPRESSURE: 2006400 1519.14 178.829 124.162 55.6694 544.56 -174.183 166.042 -175.392 -725.892 PRESSAVG: 2006400 770.552 -0.0237626 81.6371 -0.0237625 574.954 -94.8517 92.1593 -100.146 -1384.82 GPRESSAVG: 2006400 771.071 7.87173 70.1632 -3.72426 573.872 -102.184 96.5968 -102.901 -1386.84 ENERGY: 2006400 6364.0325 12411.2739 5032.4371 250.7797 -113637.9970 1322.5225 1.2580 0.0000 35256.9032 -52998.7901 308.8991 -88255.6933 -52806.6385 309.5446 -11918.8661 445.9361 454866.3613 -13.1039 -13.9667 SMD 2006500 -16.8047 -3.92144 -14.4712 0 0 -74.9723 PRESSURE: 2006500 -11665.6 -484.089 -143.865 -484.089 -12345.7 -134.72 -138.094 -151.234 -13666.4 GPRESSURE: 2006500 557.765 -363.955 -62.2437 -235.909 281.471 -321.022 -147.286 -16.2376 -1366.4 PRESSAVG: 2006500 759.368 -55.0531 30.7007 -55.0531 486.525 0.713445 38.2722 -11.0219 -1252.36 GPRESSAVG: 2006500 751.753 -65.897 36.97 -54.4695 484.238 3.12921 40.337 -13.3238 -1252.38 ENERGY: 2006500 6441.3223 12290.2693 5063.1175 250.0851 -113636.2992 1298.7196 1.9754 0.0000 35328.3115 -52962.4985 309.5247 -88290.8100 -52775.7749 309.6723 -12559.2292 -175.7207 455422.4250 -2.1572 -5.4637 SMD 2006600 -16.1925 -3.28696 -14.6271 0 0 -21.1587 PRESSURE: 2006600 -10719.8 -175.238 21.8208 -175.238 -11190.4 -439.295 26.4169 -453.792 -13246.4 GPRESSURE: 2006600 1179.76 -170.051 -117.419 -247.005 961.607 -194.699 140.427 -194.822 -1197.79 PRESSAVG: 2006600 862.701 -111.706 73.0143 -111.706 477.227 -82.0083 78.9825 -98.4198 -1306.83 GPRESSAVG: 2006600 855.04 -112.113 82.1892 -110.035 470.404 -82.805 73.2502 -93.5632 -1296.64 ENERGY: 2006600 6365.8218 12348.9261 5025.3158 267.3464 -113693.5466 1372.2946 2.0343 0.0000 35305.6072 -53006.2005 309.3258 -88311.8077 -52817.5690 309.2117 -11718.8977 314.5247 455542.1483 11.0335 9.6003 SMD 2006700 -16.2527 -3.26013 -14.2184 0 0 -163.469 PRESSURE: 2006700 -11221.1 -151.098 -14.5101 -151.098 -11554.6 -13.9325 -5.00534 -21.2476 -13463.6 GPRESSURE: 2006700 464.969 54.142 42.3441 -26.5997 396.38 54.1359 75.1159 87.9338 -1427.84 PRESSAVG: 2006700 716.821 -108.123 150.904 -108.123 540.679 -137.564 158.562 -151.538 -1260.6 GPRESSAVG: 2006700 720.199 -110.514 139.758 -111.263 544.604 -138.757 163.127 -165.447 -1262.96 ENERGY: 2006700 6378.9853 12278.4170 5074.6238 251.5331 -113561.1403 1146.5813 1.3354 0.0000 35490.9902 -52938.6742 310.9500 -88429.6645 -52745.4910 309.5701 -12079.7738 -188.8308 455156.1348 -1.0347 0.6136 SMD 2006800 -16.4529 -3.75191 -14.0463 0 0 -223.618 PRESSURE: 2006800 -11720.5 -207.979 -175.244 -207.979 -11924.5 -358.522 -164.686 -369.136 -13818.4 GPRESSURE: 2006800 626.072 -73.2354 -26.8217 -231.891 431.251 -204.483 -73.866 -98.2501 -1488.74 PRESSAVG: 2006800 738.425 -94.1007 55.6309 -94.1007 495.845 -48.2919 68.9382 -57.4166 -1264.9 GPRESSAVG: 2006800 749.344 -92.8714 59.5096 -98.6921 504.638 -49.4559 76.9254 -39.3263 -1261.4 ENERGY: 2006800 6452.0222 12294.9929 5105.8871 248.6410 -113997.4820 1315.2609 1.2639 0.0000 35538.1679 -53041.2461 311.3633 -88579.4140 -52857.4299 310.7981 -12487.7878 -143.8071 454250.8131 -10.2085 -2.4727 SMD 2006900 -17.0277 -3.86787 -14.5714 0 0 -41.5522 PRESSURE: 2006900 -11286.9 0.595846 104 0.595846 -11658 -108.408 103.598 -115.272 -13161 GPRESSURE: 2006900 894.451 -74.7489 270.745 -171.053 1011.99 -141.806 12.8438 115.884 -1050.53 PRESSAVG: 2006900 757.813 -34.821 81.9426 -34.821 614.318 -102.596 88.0886 -112.119 -1326 GPRESSAVG: 2006900 753.331 -26.3823 86.1065 -29.9072 619.863 -98.3181 81.4657 -120.951 -1335.83 ENERGY: 2006900 6552.5207 12331.9857 5032.3811 249.5972 -113729.3411 1385.0008 2.9349 0.0000 35146.2160 -53028.7047 307.9293 -88174.9207 -52850.2219 310.0973 -12035.2995 285.3029 455038.4117 15.3769 12.4555 SMD 2007000 -16.8039 -4.43327 -14.8801 0 -0 65.3356 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2007000 -11143.4 280.251 85.2438 280.251 -11997.5 -34.9248 85.1168 -44.147 -14036.3 GPRESSURE: 2007000 1007.85 190.65 109.927 67.607 638.063 92.061 89.7795 -91.4774 -1805.06 PRESSAVG: 2007000 796.401 3.80643 51.1741 3.80643 519.252 1.77812 49.265 -6.3683 -1365.36 GPRESSAVG: 2007000 802.123 7.74183 47.0168 6.15976 507.917 2.42081 47.8882 -4.27428 -1366.16 TIMING: 2007000 CPU: 17150, 0.0230539/step Wall: 17150, 0.0230539/step, 33.6331 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2007000 6566.3738 12342.8135 5059.7941 233.4021 -113879.0355 1361.8005 1.5723 0.0000 35285.4585 -53027.8206 309.1492 -88313.2791 -52846.0582 309.7112 -12392.4079 -53.0490 454693.5825 -16.5700 -18.7072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2007000 WRITING COORDINATES TO DCD FILE AT STEP 2007000 WRITING COORDINATES TO RESTART FILE AT STEP 2007000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2007000 FINISHED WRITING RESTART VELOCITIES SMD 2007100 -16.9864 -4.05285 -15.2723 0 -0 201.25 PRESSURE: 2007100 -10969.7 26.1964 388.068 26.1964 -11764.2 -172.427 388.91 -173.226 -13769.5 GPRESSURE: 2007100 989.296 6.89205 122.761 -99.4597 580.816 -30.1558 131.545 -135.369 -1560.5 PRESSAVG: 2007100 842.51 11.9888 106.431 11.9888 584.243 28.0216 107.07 22.9988 -1324.59 GPRESSAVG: 2007100 833.707 5.88448 104.293 11.6955 585.203 31.2093 99.5488 16.6787 -1315.64 ENERGY: 2007100 6424.4838 12220.1338 5044.7965 257.4980 -113572.3625 1202.2916 0.6914 0.0000 35461.8624 -52960.6051 310.6948 -88422.4675 -52771.1670 310.0781 -12167.7692 3.2028 455099.1778 34.0552 34.4241 SMD 2007200 -17.0183 -3.58029 -15.1497 0 -0 158.298 PRESSURE: 2007200 -12359.6 80.589 254.948 80.589 -12342 -392.126 255.938 -400.036 -14292.6 GPRESSURE: 2007200 -260.165 101.634 177.373 139.159 -263.201 -230.38 174.315 -300.836 -2077.23 PRESSAVG: 2007200 767.996 54.228 156.202 54.228 507.404 -62.0415 156.024 -67.5145 -1273.81 GPRESSAVG: 2007200 762.948 47.5408 162.129 45.6622 506.226 -67.9801 157.428 -53.281 -1272.11 ENERGY: 2007200 6486.4957 12401.7918 5121.5213 251.0688 -113425.5722 926.7772 1.1315 0.0000 35291.5554 -52945.2305 309.2027 -88236.7859 -52751.1068 310.1629 -12998.0610 -866.8663 455547.1268 0.5306 -0.9782 LDB: ============= START OF LOAD BALANCING ============== 17162.3 LDB: ============== END OF LOAD BALANCING =============== 17162.3 SMD 2007300 -16.7362 -3.41575 -14.9781 0 -0 98.3465 PRESSURE: 2007300 -11038.6 155.449 -51.911 155.449 -10888.7 21.9866 -54.6065 16.7926 -13241.4 GPRESSURE: 2007300 1127.06 151.971 -34.8257 41.7327 1053.02 143.992 86.6999 61.3869 -1042.01 PRESSAVG: 2007300 665.529 36.2962 194.727 36.2962 617.782 22.7086 189.904 15.4332 -1331.17 GPRESSAVG: 2007300 665.7 25.2854 188.67 41.0682 618.358 22.0067 192.953 5.90872 -1331.39 ENERGY: 2007300 6496.4435 12370.4450 5022.1041 245.9380 -113763.3714 1351.4234 1.2085 0.0000 35368.1535 -52907.6554 309.8738 -88275.8089 -52718.0342 310.1538 -11722.9008 379.3564 454476.6032 -15.9524 -15.7785 LDB: ============= START OF LOAD BALANCING ============== 17164.6 LDB: TIME 17164.6 LOAD: AVG 1.50123 MAX 1.53669 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2179 LDB: TIME 17164.6 LOAD: AVG 1.50123 MAX 1.53669 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2179 LDB: ============== END OF LOAD BALANCING =============== 17164.6 SMD 2007400 -16.3569 -3.76096 -14.7419 0 -0 15.9518 PRESSURE: 2007400 -11439.3 312.438 108.357 312.438 -10990.3 32.2092 104.869 30.4525 -13423.8 GPRESSURE: 2007400 801.589 225.264 328.111 65.57 800.57 -56.6998 112.902 156.411 -1359.28 PRESSAVG: 2007400 673.166 150.27 230.449 150.27 562.832 29.4319 228.091 26.1515 -1291.69 GPRESSAVG: 2007400 685.666 163.74 231.05 149.307 561.648 27.6722 233.798 22.0857 -1294.54 ENERGY: 2007400 6449.0021 12376.3895 5019.1828 261.0838 -113516.9564 1220.9250 1.1209 0.0000 35368.3719 -52820.8804 309.8757 -88189.2524 -52629.0157 309.8704 -11951.1501 80.9594 455506.8553 -18.5643 -15.7406 SMD 2007500 -16.7415 -3.83357 -14.7751 0 -0 27.1356 PRESSURE: 2007500 -11330.8 50.4467 451.766 50.4467 -11765.9 -62.8292 451.912 -66.9268 -12972.4 GPRESSURE: 2007500 824.422 -15.9895 565.302 -151.019 500.177 -320.703 417.378 66.2001 -1178.65 PRESSAVG: 2007500 688.754 32.3227 176.239 32.3227 472.62 64.2255 174.019 58.9982 -1207.28 GPRESSAVG: 2007500 686.202 25.3045 174.505 38.8392 473.179 63.4415 171.758 67.3356 -1208.85 ENERGY: 2007500 6448.1895 12249.3329 5074.9048 257.8155 -113280.1868 1018.5248 0.5193 0.0000 35272.9864 -52957.9136 309.0400 -88230.8999 -52761.2153 309.8721 -12023.0172 48.6495 455989.4059 -15.3017 -16.4909 SMD 2007600 -16.9337 -4.20579 -14.914 0 -0 75.0452 PRESSURE: 2007600 -11713.2 66.5629 -47.9505 66.5629 -11442.1 -2.29025 -44.8421 -4.48711 -13265.6 GPRESSURE: 2007600 656.195 142.137 -11.2954 134.539 812.069 -118.319 46.5425 -13.0045 -1130.06 PRESSAVG: 2007600 588.931 87.7346 208.934 87.7346 471.971 78.9546 211.408 75.2028 -992.289 GPRESSAVG: 2007600 581.652 87.0411 207.017 90.4443 477.187 78.4719 217.818 70.8097 -999.109 ENERGY: 2007600 6464.4062 12350.8402 5066.3292 261.3974 -113646.7643 1419.2768 0.6992 0.0000 35156.8941 -52926.9212 308.0228 -88083.8153 -52744.9533 309.7006 -12140.3190 112.7339 455823.3350 22.8711 19.9101 SMD 2007700 -17.0988 -4.36694 -15.5089 0 -0 281.343 PRESSURE: 2007700 -11689.8 -39.2061 -249.729 -39.2061 -11596.6 -34.9401 -251.343 -29.1842 -13149.3 GPRESSURE: 2007700 680.846 141.275 -37.4505 153.514 684.474 -41.1947 -89.1765 -126.621 -1147.1 PRESSAVG: 2007700 684.016 97.3357 157.748 97.3357 426.031 113.951 159.747 113.568 -1264 GPRESSAVG: 2007700 689.136 109.146 169.877 88.3232 427.389 126.093 151.996 111.347 -1258.76 ENERGY: 2007700 6465.5602 12308.4071 5060.6936 254.7506 -113254.5778 1042.4530 0.4139 0.0000 35223.2557 -52899.0436 308.6043 -88122.2992 -52709.9367 310.0954 -12145.2190 72.7400 456525.2885 -51.3173 -47.4126 SMD 2007800 -17.039 -4.8782 -15.3962 0 -0 241.86 PRESSURE: 2007800 -11281.1 -43.8169 -71.2282 -43.8169 -11617.9 -158.45 -80.2418 -148.266 -12207.6 GPRESSURE: 2007800 825.349 134.376 -53.2575 -42.9485 831.881 83.9774 69.3426 -2.62826 -546.443 PRESSAVG: 2007800 549.143 16.6277 179.276 16.6277 512.995 27.6871 174.562 37.0733 -1056.88 GPRESSAVG: 2007800 555.672 16.8358 171.905 23.1704 515.233 28.9293 176.316 44.9521 -1061.42 ENERGY: 2007800 6434.5227 12357.6551 5015.2536 249.8342 -113638.9925 1331.2679 1.5597 0.0000 35371.9094 -52876.9899 309.9067 -88248.8992 -52688.5300 309.8157 -11702.1926 370.2621 454545.4704 1.7535 3.1631 SMD 2007900 -17.11 -4.73303 -15.7948 0 -0 379.991 PRESSURE: 2007900 -11547.6 92.5499 481.755 92.5499 -12465.8 22.5672 480.329 38.942 -13485.6 GPRESSURE: 2007900 760.473 164.175 376.912 44.6054 250.8 67.8485 414.995 203.852 -1346.73 PRESSAVG: 2007900 628.199 57.3968 149.317 57.3968 469.968 15.0687 144.33 26.6131 -1127.49 GPRESSAVG: 2007900 621.306 58.8843 146.357 52.5983 466.845 10.6243 149.681 18.5421 -1119.09 ENERGY: 2007900 6490.1737 12332.2040 5092.5921 248.3058 -113457.9551 1071.7798 0.9555 0.0000 35385.5771 -52836.3671 310.0264 -88221.9442 -52650.8088 310.6128 -12499.6490 -111.8200 454073.0671 -9.7756 -10.3142 SMD 2008000 -16.9174 -4.63396 -15.7102 0 -0 350.23 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2008000 -11448.7 -6.25194 396.252 -6.25194 -11519.8 45.443 399.936 63.5796 -13328.8 GPRESSURE: 2008000 960.677 95.5272 397.742 189.375 984.416 3.13163 336.723 42.1768 -1065.67 PRESSAVG: 2008000 702.315 0.204988 131.127 0.204988 472.937 128.468 131.785 145.897 -1229.89 GPRESSAVG: 2008000 700.249 -11.493 129.703 -4.68461 479.939 130.095 129.892 147.088 -1233.12 TIMING: 2008000 CPU: 17173, 0.0229847/step Wall: 17173, 0.0229847/step, 33.5257 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2008000 6450.6148 12358.4764 5063.2063 252.6057 -113535.2794 1307.3237 1.9572 0.0000 35166.9522 -52934.1430 308.1110 -88101.0952 -52747.7743 309.7669 -12099.1236 293.1421 454427.3941 -18.2121 -17.6458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2008000 WRITING COORDINATES TO DCD FILE AT STEP 2008000 WRITING COORDINATES TO RESTART FILE AT STEP 2008000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2008000 FINISHED WRITING RESTART VELOCITIES SMD 2008100 -16.7281 -4.26483 -15.3783 0 -0 234.581 PRESSURE: 2008100 -12188.1 79.4155 542.812 79.4155 -12656.5 71.1819 543.38 75.673 -14033.2 GPRESSURE: 2008100 222.486 138.777 422.571 125.113 -254.517 -245.865 233.471 -15.5002 -1716.63 PRESSAVG: 2008100 787.393 130.048 254.849 130.048 517.4 -12.9449 257.023 2.47047 -1188.33 GPRESSAVG: 2008100 786.699 128.692 260.753 133.976 509.18 -7.41457 249.527 2.35365 -1184.8 ENERGY: 2008100 6478.7692 12362.9656 4996.2463 230.5331 -113171.4966 844.1892 1.5791 0.0000 35322.4494 -52934.7648 309.4733 -88257.2142 -52748.5554 309.0795 -12959.2923 -582.8864 456242.3645 38.8214 37.0260 SMD 2008200 -16.8602 -4.10441 -14.8369 0 -0 46.1524 PRESSURE: 2008200 -11970.5 -45.0611 289.702 -45.0611 -12232.3 24.6943 291.389 37.3325 -14257.1 GPRESSURE: 2008200 484.942 104.892 131.889 29.3833 125.66 -120.593 232.095 -55.0305 -1761.95 PRESSAVG: 2008200 731.902 -22.9703 218.602 -22.9703 592.283 96.8673 218.652 103.4 -1228.45 GPRESSAVG: 2008200 733.384 -6.5995 231.162 -23.9184 589.256 89.1993 220.628 99.6911 -1223.37 ENERGY: 2008200 6549.3547 12426.5836 5009.6607 251.5714 -113592.4161 1160.6965 2.1529 0.0000 35275.4656 -52916.9308 309.0617 -88192.3964 -52733.8850 309.9800 -12819.9418 -383.7835 456291.2684 31.9112 33.0896 SMD 2008300 -16.4844 -4.07588 -14.9142 0 -0 72.6577 PRESSURE: 2008300 -10976.3 130.669 -58.6305 130.669 -11280.3 462.999 -51.961 479.705 -13244.8 GPRESSURE: 2008300 1323.41 -45.6422 -37.1502 7.35597 1057.06 334.163 -151.439 227.982 -827.452 PRESSAVG: 2008300 786.974 -8.27612 108.774 -8.27612 556.762 99.1845 113.61 114.435 -1313.97 GPRESSAVG: 2008300 783.563 -18.3154 95.4472 -5.24511 560.069 90.9245 120.467 123.005 -1329.75 ENERGY: 2008300 6514.7369 12422.2976 5019.4930 244.4822 -113782.6987 1460.6628 1.8250 0.0000 35177.4566 -52941.7445 308.2030 -88119.2012 -52762.4763 310.0709 -11833.7910 517.6734 455225.9358 9.9234 4.6277 SMD 2008400 -16.0487 -3.80359 -15.2633 0 -0 193.606 PRESSURE: 2008400 -11498 94.381 -361.175 94.381 -11586.4 245.266 -354.526 257.702 -13689.9 GPRESSURE: 2008400 585.063 -249.136 -123.486 -113.394 231.549 269.485 40.7489 218.816 -1565.4 PRESSAVG: 2008400 670.722 28.8701 52.546 28.8701 579.59 87.7767 58.5078 106.12 -1276.19 GPRESSAVG: 2008400 663.943 28.349 59.1226 25.5211 576.293 90.4105 57.6219 105.074 -1270.57 ENERGY: 2008400 6417.1085 12372.6275 4994.1036 244.6514 -113352.8708 893.4318 2.6620 0.0000 35463.5980 -52964.6881 310.7100 -88428.2861 -52767.8433 310.2784 -12258.1024 -249.5955 456067.3541 -8.6274 -10.1109 SMD 2008500 -16.2303 -3.3905 -15.0367 0 -0 114.531 PRESSURE: 2008500 -11558.9 9.30672 -133.931 9.30672 -11778.9 172.915 -126.224 173.913 -13145.6 GPRESSURE: 2008500 726.01 89.8776 125.004 47.5251 393.474 -2.19516 76.8551 134.872 -1070.43 PRESSAVG: 2008500 717.727 41.6906 128.479 41.6906 498.604 130.919 135.536 132.748 -1240 GPRESSAVG: 2008500 731.4 41.3776 126.252 45.2976 507.663 130.224 125.652 135.928 -1241.44 ENERGY: 2008500 6472.1585 12270.9745 4998.2830 233.2092 -113775.4070 1288.0912 1.3574 0.0000 35527.5826 -52983.7506 311.2706 -88511.3332 -52786.9703 309.2800 -12161.1194 16.3527 455218.4014 -7.8888 -0.7908 SMD 2008600 -16.2244 -3.34275 -15.1909 0 -0 167.756 PRESSURE: 2008600 -11235.8 134.262 29.3177 134.262 -11692.8 287.308 34.8257 291.738 -13392 GPRESSURE: 2008600 942.778 200.439 162.623 193.825 717.195 166.539 189.198 -10.8989 -1188.48 PRESSAVG: 2008600 671.025 24.3268 215.625 24.3268 525.608 131.572 220.402 135.138 -1203.67 GPRESSAVG: 2008600 679.604 26.0383 209.923 25.4931 521.555 141.421 226.965 133.049 -1200.16 ENERGY: 2008600 6430.0123 12439.4102 4987.2834 251.7760 -113601.6188 1267.0090 2.3401 0.0000 35229.1977 -52994.5901 308.6563 -88223.7878 -52809.0989 309.5543 -12106.8821 157.1652 456157.2286 -2.3458 0.3341 SMD 2008700 -16.7329 -3.67413 -15.0097 0 -0 104.463 PRESSURE: 2008700 -11652.3 -124.933 339.279 -124.933 -12088.8 255.976 345.026 266.873 -13150.8 GPRESSURE: 2008700 508.357 106.341 338.775 -46.2981 597.359 137.179 304.324 154.217 -897.014 PRESSAVG: 2008700 684.259 -48.7002 258.681 -48.7002 511.724 190.589 265.298 199.749 -1224.02 GPRESSAVG: 2008700 680.41 -50.7467 254.569 -42.2639 513.786 179.794 272.337 194.201 -1228.38 ENERGY: 2008700 6492.9594 12318.0071 4966.9900 238.6236 -113770.9636 1414.4346 1.6724 0.0000 35394.7525 -52943.5239 310.1068 -88338.2764 -52751.9304 310.0027 -12297.2961 69.5674 455915.6216 -9.3442 -11.3949 SMD 2008800 -16.5038 -4.21802 -14.8098 0 -0 34.6725 PRESSURE: 2008800 -12071.5 -118.02 856.349 -118.02 -12445.5 240.076 859.297 245.337 -13767.5 GPRESSURE: 2008800 431.146 -145.761 540.986 -43.6231 105.877 223.161 507.73 136.719 -1580.08 PRESSAVG: 2008800 721.534 81.6688 207.556 81.6688 531.817 178.591 212.936 190.339 -1144.2 GPRESSAVG: 2008800 714.44 80.0819 211.139 64.6849 527.066 178.741 199.344 195.537 -1142.57 ENERGY: 2008800 6519.8601 12333.9165 4972.9126 260.8443 -113643.9669 1141.9382 0.7254 0.0000 35551.5635 -52862.2062 311.4807 -88413.7697 -52673.7392 310.6013 -12761.4855 -347.6845 456522.4591 36.3826 32.9784 SMD 2008900 -16.6122 -4.53489 -15.4334 0 -0 250.943 PRESSURE: 2008900 -11873.6 11.3218 537.856 11.3218 -12575.9 315.755 539.194 320.691 -13718 GPRESSURE: 2008900 635.592 109.465 412.399 26.7559 28.2528 191.295 491.907 317.897 -1510.39 PRESSAVG: 2008900 710.084 9.4128 220.903 9.4128 520.029 135.249 223.216 139.551 -1124.44 GPRESSAVG: 2008900 714.733 0.559412 217.965 12.3309 524.616 139.759 231.091 144.092 -1129.89 ENERGY: 2008900 6506.2374 12405.1351 5061.3031 254.8495 -113911.9831 1289.6925 1.0263 0.0000 35449.4268 -52944.3123 310.5858 -88393.7391 -52753.7415 310.8059 -12722.5129 -282.1822 456695.8660 35.2249 36.4850 SMD 2009000 -16.6961 -4.33427 -15.7315 0 -0 354.184 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2009000 -11786.4 -40.1237 281.479 -40.1237 -12109.8 -15.4991 279.869 -2.21004 -13077.5 GPRESSURE: 2009000 504.412 -210.364 -10.3709 -103.272 441.924 -15.579 183.981 82.7035 -1067.5 PRESSAVG: 2009000 749.411 30.5117 245.494 30.5117 498.003 119.619 245.012 128.784 -1210.84 GPRESSAVG: 2009000 747.709 34.9971 256.796 36.1988 496.803 120.147 237.306 132.825 -1204.48 TIMING: 2009000 CPU: 17196, 0.0229626/step Wall: 17196, 0.0229626/step, 33.4871 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2009000 6510.5524 12374.0976 4937.7665 272.1491 -113792.1315 1456.7977 1.1833 0.0000 35313.6868 -52925.8981 309.3966 -88239.5849 -52741.6877 310.3305 -12324.5291 -40.3870 456444.4715 12.1898 13.3435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2009000 WRITING COORDINATES TO DCD FILE AT STEP 2009000 WRITING COORDINATES TO RESTART FILE AT STEP 2009000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2009000 FINISHED WRITING RESTART VELOCITIES SMD 2009100 -17.0675 -3.96614 -15.2863 0 -0 199.175 PRESSURE: 2009100 -11313.9 -310.986 54.0892 -310.986 -11209.6 82.41 53.621 95.1279 -12930.4 GPRESSURE: 2009100 804.341 -285.083 52.4441 -195.219 1150.45 305.663 71.2092 24.9816 -816.61 PRESSAVG: 2009100 701.587 -18.2364 251.547 -18.2364 472.307 116.841 250.007 129.808 -1209.73 GPRESSAVG: 2009100 703.493 -1.55984 241.277 -21.0732 464.384 107.982 258.91 122.116 -1209.54 ENERGY: 2009100 6460.1099 12464.4925 4970.9902 256.5679 -113671.3585 1350.4117 2.4482 0.0000 35299.3036 -52867.0347 309.2705 -88166.3383 -52678.9757 310.0202 -11817.9869 379.3925 455880.6677 -11.9452 -13.8877 SMD 2009200 -17.2231 -3.89238 -14.4907 0 0 -77.5834 PRESSURE: 2009200 -11613.8 124.766 74.7173 124.766 -11897.1 112.906 72.8244 114.089 -13604 GPRESSURE: 2009200 836.816 211.602 67.5531 107.065 610.068 164.993 201.525 239.047 -1309.23 PRESSAVG: 2009200 735.582 -21.3767 215.128 -21.3767 453.92 94.5375 213.238 98.7215 -1149.78 GPRESSAVG: 2009200 728.436 -25.3068 218.034 -24.3262 465.134 102.189 206.122 96.651 -1149.18 ENERGY: 2009200 6457.8429 12429.8256 5016.5731 232.5676 -113830.7473 1415.6732 2.1240 0.0000 35359.2784 -52916.8626 309.7960 -88276.1410 -52735.5319 310.3768 -12371.6530 45.8854 454675.8895 13.2398 14.7954 SMD 2009300 -16.8928 -3.75085 -14.0625 0 0 -226.692 PRESSURE: 2009300 -11822.7 -6.48029 398.896 -6.48029 -12154.3 90.63 400.135 81.7931 -13251.1 GPRESSURE: 2009300 721.607 63.79 429.29 86.9307 412.276 155.761 302.036 22.6017 -1250.19 PRESSAVG: 2009300 711.487 118.803 273.149 118.803 539.012 45.547 275.441 44.0146 -1205.59 GPRESSAVG: 2009300 717.116 113.204 282.391 118.482 527.839 54.6965 272.257 38.0612 -1204.14 ENERGY: 2009300 6535.2954 12397.5747 5053.6357 252.0599 -114098.0973 1514.2814 1.3363 0.0000 35384.8360 -52959.0779 310.0199 -88343.9139 -52778.2406 310.9782 -12409.3802 -38.7693 453937.9358 14.9708 13.6062 SMD 2009400 -16.4642 -3.86955 -14.1459 0 0 -198.058 PRESSURE: 2009400 -11467.1 296.185 423.612 296.185 -11807.1 47.3773 424.633 39.0725 -12813.4 GPRESSURE: 2009400 674.913 111.299 406.484 -9.37466 828.25 -144.052 152.786 -19.3767 -838.074 PRESSAVG: 2009400 745.312 35.7938 263.42 35.7938 447.385 133.742 264.753 121.946 -1192.57 GPRESSAVG: 2009400 743.993 35.6361 255.951 33.5946 456.998 115.615 271.95 131.664 -1191.12 ENERGY: 2009400 6537.1766 12505.8173 5038.3368 242.6306 -113963.2655 1529.9746 0.5883 0.0000 35156.2805 -52952.4607 308.0175 -88108.7413 -52774.2634 310.9494 -12029.1817 221.6963 453559.4298 0.0427 3.2909 SMD 2009500 -16.536 -3.69555 -14.859 0 -0 49.3376 PRESSURE: 2009500 -11285 27.0429 233.203 27.0429 -12166.3 253.813 237.35 261.646 -13631.5 GPRESSURE: 2009500 600.897 -104.983 200.042 -16.0712 462.281 95.4093 59.6915 226.998 -1441.62 PRESSAVG: 2009500 687.393 -2.67724 148.153 -2.67724 466.281 54.4319 151.002 53.1736 -1243.44 GPRESSAVG: 2009500 686.787 1.1575 153.016 3.54322 468.694 62.5737 145.72 40.928 -1247.21 ENERGY: 2009500 6532.4602 12384.1986 5064.0492 258.4331 -113868.1994 1312.1814 0.8595 0.0000 35387.2230 -52928.7942 310.0408 -88316.0173 -52733.6837 310.3110 -12360.9231 -126.1459 454264.1518 -29.9228 -30.5761 SMD 2009600 -17.2565 -3.33045 -15.5557 0 -0 291.029 PRESSURE: 2009600 -11521.5 -95.4575 246.189 -95.4575 -11941 104.924 266.55 108.131 -13478.9 GPRESSURE: 2009600 605.61 -83.3916 188.449 21.2339 604.064 -108.119 72.2889 85.4808 -1178.29 PRESSAVG: 2009600 733.771 -26.7755 377.358 -26.7755 562.982 82.0914 381.019 93.1839 -1322.51 GPRESSAVG: 2009600 736.821 -33.4618 366.763 -25.0675 556.911 79.2096 376.102 104.191 -1314.62 ENERGY: 2009600 6469.3042 12396.0224 5032.1699 270.1286 -113651.3655 1231.4251 1.4301 0.0000 35240.6273 -53010.2578 308.7565 -88250.8851 -52816.5980 309.6583 -12313.8090 10.4622 454405.7968 -8.5857 -6.9610 SMD 2009700 -16.7004 -3.78278 -15.4361 0 -0 249.126 PRESSURE: 2009700 -11860.6 229.113 460.567 229.113 -12256.1 192.476 456.866 211.185 -13806.3 GPRESSURE: 2009700 607.293 115.453 268.816 193.701 248.659 92.8537 354.132 174.534 -1531.87 PRESSAVG: 2009700 681.349 75.3982 128.308 75.3982 466.218 82.4138 128.709 99.1146 -1138.88 GPRESSAVG: 2009700 692.797 81.6906 118.701 82.6278 468.175 82.2426 137.261 95.8718 -1141.56 ENERGY: 2009700 6536.9171 12236.2697 5038.7084 259.0870 -113488.8051 1129.8029 1.2956 0.0000 35222.4848 -53064.2395 308.5975 -88286.7243 -52869.8855 309.3666 -12641.0097 -225.3059 454460.0427 2.8944 6.4699 SMD 2009800 -16.3144 -4.05166 -14.8056 0 -0 29.7242 PRESSURE: 2009800 -11617.6 -106.211 609.613 -106.211 -11824.8 134.693 609.833 144.439 -13648.2 GPRESSURE: 2009800 942.128 -155.705 360.38 -22.6262 842.619 15.1945 388.357 68.4255 -1262.07 PRESSAVG: 2009800 796.309 55.673 231.793 55.673 406.219 -56.7671 230.8 -43.1036 -1155.1 GPRESSAVG: 2009800 789.433 63.3285 241.604 45.6683 410.087 -40.2544 229.353 -36.2058 -1154.64 ENERGY: 2009800 6409.6563 12355.0296 4986.8765 250.5272 -113901.0421 1391.0632 0.6917 0.0000 35434.9413 -53072.2563 310.4589 -88507.1976 -52883.4890 309.4895 -12363.5369 174.2244 453544.2493 15.8108 14.9592 SMD 2009900 -16.3959 -3.40234 -14.6594 0 0 -21.3888 PRESSURE: 2009900 -12013.9 88.6307 218.499 88.6307 -11786.6 -134.228 225.917 -124.936 -13226.3 GPRESSURE: 2009900 721.781 169.417 156.516 131.206 600.692 -99.061 189.159 -128.478 -1056.94 PRESSAVG: 2009900 682.472 71.346 227.554 71.346 578.445 48.2029 231.061 56.6356 -1219.87 GPRESSAVG: 2009900 677.272 57.0378 228.908 79.1241 564.391 40.8137 225.371 45.1548 -1229.39 ENERGY: 2009900 6482.3351 12370.0895 5027.8200 266.5488 -113591.2826 1191.2851 2.1467 0.0000 35185.8700 -53065.1873 308.2767 -88251.0573 -52877.9773 310.1434 -12342.2690 88.5097 453795.7843 13.6832 4.0906 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2010000 -16.2625 -3.65158 -15.4128 0 -0 239.968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2010000 -11942.6 -6.00562 195.977 -6.00562 -11792.9 -11.6109 199.346 -1.34837 -13679.2 GPRESSURE: 2010000 428.057 9.06822 281.278 -24.2339 277.84 -8.3742 92.7219 120.724 -1260.28 PRESSAVG: 2010000 719.341 -11.6524 207.986 -11.6524 514.887 124.057 215.947 133.64 -1214.45 GPRESSAVG: 2010000 716.964 -8.42967 211.996 -17.6716 509.476 115.668 217.81 133.426 -1209.19 TIMING: 2010000 CPU: 17218.9, 0.022875/step Wall: 17218.9, 0.022875/step, 33.353 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010000 6478.8340 12200.9016 5069.8367 253.7533 -113338.2173 1061.6411 2.2148 0.0000 35095.0639 -53175.9720 307.4811 -88271.0358 -52986.8092 309.0632 -12471.5957 -184.7936 453878.4459 6.5936 5.7485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2010000 WRITING COORDINATES TO DCD FILE AT STEP 2010000 WRITING COORDINATES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART VELOCITIES SMD 2010100 -16.3111 -3.72601 -15.3448 0 -0 216.022 PRESSURE: 2010100 -11360.9 -153.398 366.268 -153.398 -11417.7 -73.4283 372.178 -74.1256 -12835.3 GPRESSURE: 2010100 715.302 -92.1021 236.401 -61.9664 661.492 102.767 302.36 -64.0254 -825.229 PRESSAVG: 2010100 693.928 -70.0794 175.948 -70.0794 529.608 71.4236 179.79 73.3769 -1148.45 GPRESSAVG: 2010100 701.327 -57.3167 176.787 -78.7116 534.275 74.5518 183.157 74.8913 -1148.8 ENERGY: 2010100 6446.3464 12256.9225 5076.3448 247.0949 -113874.0430 1470.4320 2.2221 0.0000 35191.2863 -53183.3939 308.3242 -88374.6802 -52997.6329 309.2081 -11871.2961 183.8553 452848.9009 25.0272 28.9338 SMD 2010200 -16.336 -3.95985 -15.1035 0 -0 131.833 PRESSURE: 2010200 -11209.4 393.559 420.089 393.559 -11783.5 304.618 435.46 297.697 -12859.2 GPRESSURE: 2010200 928.653 319.541 245.039 340.896 673.293 345.072 46.241 219.518 -820.829 PRESSAVG: 2010200 743.977 18.6297 135.043 18.6297 455.455 101.805 147.031 97.5781 -1198.74 GPRESSAVG: 2010200 734.295 2.03438 126.321 31.5215 468.382 106.649 144.849 107.143 -1201.95 ENERGY: 2010200 6449.2621 12242.7696 5011.4847 256.2412 -113707.3214 1440.1679 2.8361 0.0000 35204.3519 -53100.2080 308.4386 -88304.5599 -52914.8165 308.5617 -11950.6776 260.3722 453375.4887 0.2317 0.2438 SMD 2010300 -16.4621 -3.83125 -15.1475 0 -0 146.788 PRESSURE: 2010300 -11579.4 -60.0693 146.031 -60.0693 -12534.5 149.454 159.045 137.896 -13604.1 GPRESSURE: 2010300 774.344 -130.694 219.195 16.4858 83.2186 -29.2794 10.1045 18.3582 -1224.54 PRESSAVG: 2010300 650.513 57.3233 261.511 57.3233 468.865 159.892 275.211 149.858 -1198.12 GPRESSAVG: 2010300 657.914 63.7488 261.637 53.5185 471.259 149.829 282.023 147.126 -1191.98 ENERGY: 2010300 6455.6274 12296.3476 5085.4610 243.7620 -113665.5943 1192.4766 2.1280 0.0000 35263.4523 -53126.3393 308.9564 -88389.7916 -52939.9897 309.1739 -12572.6372 -122.3242 452960.5423 -26.2481 -20.9341 SMD 2010400 -16.4501 -3.53243 -15.1162 0 -0 135.558 PRESSURE: 2010400 -11428.4 32.8811 -128.014 32.8811 -12326.9 213.85 -117.753 207.164 -13555.1 GPRESSURE: 2010400 891.725 119.545 -153.44 147.152 124.078 18.3733 73.7813 321.965 -1320.28 PRESSAVG: 2010400 797.774 27.4644 180.605 27.4644 538.43 80.7977 194.404 71.1037 -1242.27 GPRESSAVG: 2010400 798.935 27.5661 185.735 32.3507 530.996 87.7811 187.115 76.317 -1242.25 ENERGY: 2010400 6505.1306 12237.6609 4998.3286 266.4121 -113693.9575 1164.3519 1.8450 0.0000 35287.0535 -53233.1748 309.1632 -88520.2283 -53042.3306 309.0832 -12436.8011 -101.4917 453240.7733 31.3118 29.2261 SMD 2010500 -16.6583 -3.5697 -15.1628 0 -0 151.403 PRESSURE: 2010500 -11628.9 -128.266 483.453 -128.266 -12198.4 532.409 494.681 524.329 -14045.9 GPRESSURE: 2010500 932.842 -92.6487 464.584 -179.615 302.408 407.844 472.353 251.587 -1591.45 PRESSAVG: 2010500 822.381 -34.5905 214.792 -34.5905 511.111 83.1221 224.152 78.925 -1251.22 GPRESSAVG: 2010500 822.757 -34.8504 195.951 -36.2322 505.684 87.533 230.651 64.1328 -1256.45 ENERGY: 2010500 6524.0723 12378.1475 5071.8151 253.2972 -113845.0936 1263.5800 1.2380 0.0000 35041.9513 -53310.9922 307.0158 -88352.9435 -53126.6596 309.1683 -12624.3736 -118.7343 452716.9957 27.4249 23.9957 SMD 2010600 -16.7647 -4.27093 -14.5865 0 0 -49.1571 PRESSURE: 2010600 -11860 -107.738 227.763 -107.738 -11893.8 -58.973 243.607 -61.1374 -12787 GPRESSURE: 2010600 610.292 -136.595 181.062 -108.308 487.708 2.47436 417.026 -22.8861 -841.27 PRESSAVG: 2010600 764.96 -78.2009 189.409 -78.2009 448.559 68.9317 202.721 63.2283 -1254.19 GPRESSAVG: 2010600 756.731 -73.4731 205.233 -87.5407 452.576 65.2937 205.901 66.9715 -1248.08 ENERGY: 2010600 6478.9025 12310.7662 5074.6218 246.8116 -114033.9751 1374.0992 1.4494 0.0000 35208.2577 -53339.0666 308.4729 -88547.3243 -53151.3642 308.7877 -12180.2926 85.5764 452909.9461 -13.5581 -12.9260 SMD 2010700 -16.7697 -4.75026 -14.5356 0 0 -67.1774 PRESSURE: 2010700 -11499.4 -119.055 70.2584 -119.055 -11533.1 536.564 83.2679 527.083 -13164.3 GPRESSURE: 2010700 821.054 -143.507 -91.805 -99.4016 806.842 363.413 -92.5874 329.609 -1089.65 PRESSAVG: 2010700 767.366 55.3425 141.473 55.3425 406.621 119.099 156.378 113.617 -1131.84 GPRESSAVG: 2010700 767.673 52.4804 141.091 53.4467 403.98 118.006 160.109 120.862 -1132.16 ENERGY: 2010700 6401.3606 12352.9437 5085.2983 262.8506 -114365.7934 1589.0976 1.4801 0.0000 35309.0267 -53363.7359 309.3557 -88672.7627 -53178.8434 309.8799 -12065.6151 179.4141 451872.0265 14.0490 13.1638 SMD 2010800 -16.8058 -4.84017 -14.383 0 0 -120.557 PRESSURE: 2010800 -11427.2 164.978 515.258 164.978 -11865.8 -133.75 534.608 -150.206 -13859.6 GPRESSURE: 2010800 1027.05 231.106 213.264 111.037 750.707 -213.132 334.09 -72.1252 -1300.88 PRESSAVG: 2010800 781.627 44.8639 225.433 44.8639 358.478 -20.4301 239.43 -35.7502 -1182.97 GPRESSAVG: 2010800 788.03 44.3642 231.544 47.3805 358.305 -18.8696 222.968 -39.184 -1188.43 ENERGY: 2010800 6414.9910 12203.4749 5079.0730 248.2284 -113956.9093 1454.4196 3.6839 0.0000 35206.7239 -53346.3147 308.4594 -88553.0386 -53158.3028 310.0274 -12384.1896 158.9565 452304.5944 -14.2891 -14.0327 SMD 2010900 -16.8947 -4.4739 -14.325 0 0 -141.057 PRESSURE: 2010900 -11465 -114.856 7.88046 -114.856 -12772.5 206.625 29.955 199.484 -12829.9 GPRESSURE: 2010900 720.758 -35.3444 -138.695 -178.589 -107.507 95.6446 157.291 2.53387 -1031.58 PRESSAVG: 2010900 769.996 86.5407 244.41 86.5407 323.061 -18.4937 265.33 -30.9983 -1091.17 GPRESSAVG: 2010900 762.07 89.9204 243.826 81.99 327.636 -22.1304 272.441 -28.9092 -1089.22 ENERGY: 2010900 6415.6683 12441.9674 5066.8052 240.9223 -113733.7242 1167.5989 3.4012 0.0000 35170.4680 -53226.8929 308.1418 -88397.3609 -53037.5774 309.1030 -12355.7827 -139.4432 452559.6173 0.6301 0.1625 SMD 2011000 -16.7965 -4.28793 -14.2639 0 0 -162.628 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2011000 -11903.5 -86.9123 357.849 -86.9123 -12247.9 390.783 377.586 380.562 -13269.5 GPRESSURE: 2011000 566.429 4.12591 144.388 0.426081 234.415 95.4355 449.157 140.437 -1289.94 PRESSAVG: 2011000 763.317 -8.21951 183.304 -8.21951 276.504 121.231 203.628 112.419 -1030.83 GPRESSAVG: 2011000 766.35 -14.1437 176.713 -3.84044 273.653 118.719 204.375 113.354 -1033.21 TIMING: 2011000 CPU: 17241.7, 0.0228416/step Wall: 17241.7, 0.0228416/step, 33.298 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2011000 6539.5511 12320.8436 5067.3115 245.8914 -113949.7185 1259.6039 2.4599 0.0000 35315.5821 -53198.4750 309.4132 -88514.0571 -53014.6493 310.5041 -12473.6282 -163.0323 453472.6621 2.9984 2.2628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2011000 WRITING COORDINATES TO DCD FILE AT STEP 2011000 WRITING COORDINATES TO RESTART FILE AT STEP 2011000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2011000 FINISHED WRITING RESTART VELOCITIES SMD 2011100 -16.9678 -4.33662 -14.2012 0 0 -184.73 PRESSURE: 2011100 -11188.6 -138.078 -164.412 -138.078 -12313 -48.4823 -138.578 -55.879 -12704.8 GPRESSURE: 2011100 1171 14.1675 89.1168 -83.4054 476.591 -64.2505 -73.9348 -33.7125 -569.528 PRESSAVG: 2011100 712.464 65.9041 81.3549 65.9041 403.157 112.117 104.206 103.006 -1112.19 GPRESSAVG: 2011100 715.696 72.8183 87.7247 64.7493 402.034 115.226 108.698 99.4032 -1109.06 ENERGY: 2011100 6422.8011 12210.7911 5073.4707 226.0242 -113812.6755 1474.0683 3.2556 0.0000 35289.8466 -53112.4178 309.1877 -88402.2644 -52921.7469 309.3063 -12068.7710 359.3553 453341.7300 1.1423 2.8888 SMD 2011200 -17.132 -4.72424 -14.3806 0 0 -122.76 PRESSURE: 2011200 -11577.4 79.1208 135.279 79.1208 -12117.2 78.8709 150.524 77.4446 -12394.3 GPRESSURE: 2011200 443.62 -19.4059 148.305 -99.7534 669.633 12.6892 161.494 46.829 -448.899 PRESSAVG: 2011200 730.069 -10.0065 56.1887 -10.0065 379.883 11.2816 77.5617 7.07889 -1003.65 GPRESSAVG: 2011200 724.038 -10.8357 49.4882 -5.33435 391.399 16.5721 71.3951 12.7653 -1005.8 ENERGY: 2011200 6427.2902 12249.2037 5054.5353 254.2714 -113784.7351 1381.2996 1.1123 0.0000 35299.0130 -53118.0095 309.2680 -88417.0225 -52931.4049 310.0494 -12029.6404 221.4513 453794.3891 35.4349 36.5459 LDB: ============= START OF LOAD BALANCING ============== 17253.9 LDB: ============== END OF LOAD BALANCING =============== 17253.9 SMD 2011300 -17.0053 -4.84714 -14.5001 0 0 -81.617 PRESSURE: 2011300 -11552.3 -205.317 134.207 -205.317 -12041.6 423.221 152.32 425.216 -12487.8 GPRESSURE: 2011300 736.709 -310.698 276.772 -181.124 523.135 414.266 318.694 127.781 -681.114 PRESSAVG: 2011300 610.902 -68.9182 171.302 -68.9182 268.041 106.804 192.024 109.645 -921.864 GPRESSAVG: 2011300 611.199 -77.1912 170.388 -60.4762 254.996 97.0704 196.529 105.084 -917.552 ENERGY: 2011300 6446.8213 12243.6784 5112.0212 255.1787 -113721.2302 1335.1595 1.8756 0.0000 35227.4104 -53099.0851 308.6407 -88326.4955 -52916.7179 309.3008 -12027.2220 192.9097 453428.7617 -14.3070 -17.1191 LDB: ============= START OF LOAD BALANCING ============== 17256.2 LDB: TIME 17256.2 LOAD: AVG 1.51041 MAX 1.54238 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22711 LDB: TIME 17256.2 LOAD: AVG 1.51041 MAX 1.54238 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22711 LDB: ============== END OF LOAD BALANCING =============== 17256.2 SMD 2011400 -17.0238 -4.53414 -14.5703 0 0 -57.5613 PRESSURE: 2011400 -11309.1 -91.1382 156.302 -91.1382 -11920.2 134.983 170.312 133.524 -12722.8 GPRESSURE: 2011400 1105.41 36.059 166.374 -67.329 596.614 89.7926 120.05 223.74 -826.174 PRESSAVG: 2011400 682.634 -27.3594 164.6 -27.3594 312.623 67.1837 181.776 65.0173 -1082.66 GPRESSAVG: 2011400 696.598 -24.8021 166.705 -24.3752 310.965 71.9008 183.518 68.921 -1087.07 ENERGY: 2011400 6417.7841 12281.9440 5072.4871 236.4284 -113648.5666 1305.3683 1.4866 0.0000 35169.8501 -53163.2180 308.1364 -88333.0681 -52975.3318 308.9678 -11984.0634 291.9517 453766.7397 -29.1349 -26.5021 SMD 2011500 -16.9521 -4.04815 -14.7152 0 0 -7.5667 PRESSURE: 2011500 -12265.1 -65.2047 524.725 -65.2047 -12551.5 26.5484 542.619 25.0324 -13297.1 GPRESSURE: 2011500 429.45 -165.09 418.558 -196.445 -133.919 59.6732 189.771 45.2565 -1396.57 PRESSAVG: 2011500 680.826 -19.9002 139.347 -19.9002 370.008 72.7664 156.538 71.674 -1002.4 GPRESSAVG: 2011500 677.159 -22.0418 127.822 -26.5754 376.091 68.4883 156.751 59.6629 -997.833 ENERGY: 2011500 6423.4249 12306.2303 5093.5650 243.1516 -113895.6466 1359.8535 2.3551 0.0000 35285.2339 -53181.8321 309.1473 -88467.0660 -52990.1192 309.1097 -12704.5768 -367.0135 453582.4772 16.1461 18.4722 SMD 2011600 -16.2186 -3.89131 -14.7436 0 -0 1.92936 PRESSURE: 2011600 -11353.8 -55.9329 148.769 -55.9329 -11562.4 135.131 161.84 134.216 -12682 GPRESSURE: 2011600 1266.93 -219.031 234.008 -141.476 905.403 131.883 111.621 34.878 -678.325 PRESSAVG: 2011600 725.356 -35.6828 99.6029 -35.6828 419.076 14.3403 115.735 13.3974 -1110.49 GPRESSAVG: 2011600 722.856 -35.6772 114.027 -33.1009 415.873 18.828 113.619 21.7222 -1117.65 ENERGY: 2011600 6347.2297 12163.8248 5079.7985 249.7484 -113959.8701 1438.7845 1.2056 0.0000 35364.1141 -53315.1644 309.8384 -88679.2786 -53125.8834 309.5922 -11866.0484 498.0042 453045.4658 11.3126 7.0255 SMD 2011700 -15.9189 -3.76216 -14.7608 0 -0 7.56223 PRESSURE: 2011700 -12099.9 30.2758 377.527 30.2758 -12555.2 504.911 394.591 499.752 -13176.6 GPRESSURE: 2011700 424.132 73.1457 223.713 -14.5848 93.2527 216.263 240.001 209.274 -1157.6 PRESSAVG: 2011700 730.56 -42.4319 146.911 -42.4319 429.469 121.482 159.65 117.25 -1102.23 GPRESSAVG: 2011700 732.263 -38.3318 144.958 -54.213 434.283 124.562 169.867 112.778 -1107.65 ENERGY: 2011700 6355.0357 12313.5745 4957.7513 249.2327 -113409.1279 1049.9953 1.8022 0.0000 35214.3496 -53267.3866 308.5262 -88481.7362 -53077.8108 308.9848 -12610.5752 -213.4064 453895.4000 19.2647 19.6305 SMD 2011800 -15.964 -3.37339 -14.6203 0 0 -41.5771 PRESSURE: 2011800 -11610 25.2205 119.422 25.2205 -11528.3 425.214 126.923 418.444 -13075.4 GPRESSURE: 2011800 783.69 162.101 -44.5119 -58.4291 708.524 30.2527 -86.9584 181.404 -1084.79 PRESSAVG: 2011800 733.775 -6.52464 60.9977 -6.52464 389.34 151.306 73.2475 145.47 -1107.61 GPRESSAVG: 2011800 726.084 -1.8708 62.539 -1.3156 384.746 137.154 60.8638 150.342 -1101.58 ENERGY: 2011800 6412.2509 12269.2502 5011.4380 256.5816 -113611.9586 1125.3674 1.0248 0.0000 35191.5779 -53344.4679 308.3267 -88536.0458 -53158.2180 309.1783 -12071.2637 135.8094 454397.7984 5.1693 3.0832 SMD 2011900 -16.4299 -3.18439 -14.5393 0 0 -70.0708 PRESSURE: 2011900 -11564.1 322.612 234.178 322.612 -12108.9 229.143 234 219.513 -13328.2 GPRESSURE: 2011900 696.988 188.788 114.783 309.913 508.399 119.517 191.375 130.208 -1308.68 PRESSAVG: 2011900 690.595 -7.77366 157.172 -7.77366 403.159 124.737 160.446 114.498 -1051.78 GPRESSAVG: 2011900 689.666 -20.3649 160.772 -15.1025 408.335 139.812 157.376 110.382 -1049.47 ENERGY: 2011900 6411.4406 12305.0226 5052.2390 245.1368 -113618.9025 1084.9135 1.1002 0.0000 35245.6914 -53273.3584 308.8008 -88519.0498 -53085.0503 309.4604 -12333.7617 -34.4312 454624.6122 13.9898 16.1761 SMD 2012000 -16.416 -3.10527 -14.7256 0 0 -5.71417 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2012000 -11354.9 395.718 515.827 395.718 -12376.2 127.289 508.624 117.171 -13357 GPRESSURE: 2012000 556.634 335.993 345.736 173.065 224.453 99.1654 335.471 137.595 -1147.95 PRESSAVG: 2012000 670.973 119.441 301.58 119.441 492.171 106.516 298.006 100.156 -1179.23 GPRESSAVG: 2012000 673.148 127.179 303.766 127.174 487.281 105.272 300.696 106.264 -1170.24 TIMING: 2012000 CPU: 17264.6, 0.022881/step Wall: 17264.6, 0.022881/step, 33.3491 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2012000 6477.0259 12177.1626 5063.6115 250.4994 -113774.2621 1298.4157 1.8671 0.0000 35203.0143 -53302.6658 308.4269 -88505.6801 -53117.2740 309.7963 -12362.6773 -122.2872 454833.9881 -5.3609 -3.2705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2012000 WRITING COORDINATES TO DCD FILE AT STEP 2012000 WRITING COORDINATES TO RESTART FILE AT STEP 2012000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2012000 FINISHED WRITING RESTART VELOCITIES SMD 2012100 -16.6062 -3.37908 -15.1106 0 -0 127.685 PRESSURE: 2012100 -11181.6 -96.2225 603.709 -96.2225 -12136.4 -161.786 601.945 -159.007 -13092.2 GPRESSURE: 2012100 896.388 -37.514 509.458 -131.191 328.339 -67.3344 367.317 -47.891 -894.278 PRESSAVG: 2012100 608.628 34.356 162.567 34.356 386.305 80.0957 158.297 75.7366 -1025.82 GPRESSAVG: 2012100 609.77 36.5575 157.114 29.7528 382.28 78.7716 152.361 77.7239 -1028.48 ENERGY: 2012100 6518.7468 12339.9096 5045.5701 247.7732 -113827.2902 1222.9512 2.1128 0.0000 35132.3074 -53317.9193 307.8074 -88450.2267 -53137.4222 308.8651 -12136.7366 110.1497 454771.7350 -10.2972 -12.1424 SMD 2012200 -16.8205 -3.94632 -15.3607 0 -0 214.248 PRESSURE: 2012200 -11944.1 210.287 -74.0009 210.287 -12527.9 247.748 -74.9994 261.064 -14082.7 GPRESSURE: 2012200 423.092 227.158 -113.582 108.6 -102.785 311.971 -26.2906 464.263 -1701.05 PRESSAVG: 2012200 663.453 62.8499 239.375 62.8499 428.247 89.8075 238.873 98.5003 -1087.93 GPRESSAVG: 2012200 662.931 63.1459 235.67 69.9437 430.048 96.9817 246.216 96.357 -1091.63 ENERGY: 2012200 6469.1730 12264.0689 5037.2900 252.6311 -113869.7525 1212.8338 4.1054 0.0000 35278.8017 -53350.8487 309.0909 -88629.6504 -53170.2605 308.6789 -12851.5483 -460.2492 455544.7055 1.2583 0.4507 SMD 2012300 -17.1085 -4.23194 -15.0063 0 -0 90.7915 PRESSURE: 2012300 -11793.9 121.493 -260.492 121.493 -12293.1 -36.0691 -258.64 -19.7319 -13789.5 GPRESSURE: 2012300 95.4539 318.88 -249.362 42.3369 150.047 -90.9358 -195.319 37.1503 -1610.63 PRESSAVG: 2012300 746.928 -8.29744 212.536 -8.29744 472.387 52.3332 212.52 66.2076 -1216.81 GPRESSAVG: 2012300 745.344 -10.7795 214.161 -10.9633 477.271 41.7329 216.555 78.5955 -1219.13 ENERGY: 2012300 6478.0922 12280.0083 4981.4250 241.5722 -113914.0565 1307.2547 2.4620 0.0000 35232.7698 -53390.4723 308.6876 -88623.2421 -53208.9740 309.3544 -12625.4999 -455.0426 456300.2331 0.8336 1.1606 SMD 2012400 -16.8111 -4.45692 -14.4931 0 0 -87.8638 PRESSURE: 2012400 -11088.9 218.18 79.8438 218.18 -11694.2 235.094 88.7749 248.492 -13307.5 GPRESSURE: 2012400 924.336 260.205 282.74 100.119 666.409 181.748 259.439 -91.4178 -975.417 PRESSAVG: 2012400 645.665 -22.4132 136.869 -22.4132 543.463 33.6015 144.924 50.9049 -1202.95 GPRESSAVG: 2012400 644.958 -25.5665 141.281 -27.8547 544.931 27.2467 146.131 40.2321 -1205.84 ENERGY: 2012400 6390.7943 12343.9945 5033.2849 247.2239 -114002.9401 1543.4624 0.9805 0.0000 35027.2651 -53415.9345 306.8871 -88443.1996 -53234.5225 308.5448 -12030.2031 205.1093 454661.8816 -4.6057 -5.3160 SMD 2012500 -16.9304 -4.50521 -14.038 0 0 -246.317 PRESSURE: 2012500 -11215.8 -114.5 295.853 -114.5 -11480.4 10.5461 306.361 14.7009 -13569.4 GPRESSURE: 2012500 989.618 -64.4286 385.15 -8.89419 741.132 104.582 337.031 3.88197 -1167.93 PRESSAVG: 2012500 666.118 62.5069 345.206 62.5069 552.219 43.5421 355.377 53.4813 -1213.29 GPRESSAVG: 2012500 659.999 64.8533 342.035 62.0053 552.973 45.4198 356.958 53.1763 -1201.77 ENERGY: 2012500 6397.8871 12319.2431 5014.7947 253.3342 -113904.3331 1385.3685 1.5418 0.0000 35172.0271 -53360.1366 308.1554 -88532.1637 -53177.3166 308.9530 -12088.5112 187.6081 454961.6614 1.6813 3.7353 SMD 2012600 -17.1115 -4.34437 -13.8994 0 0 -294.811 PRESSURE: 2012600 -11741.4 -100.558 -111.527 -100.558 -11549.8 103.737 -102.152 105.331 -13339.6 GPRESSURE: 2012600 808.679 88.3169 23.1436 72.141 617.127 131.461 -26.4077 171.188 -949.206 PRESSAVG: 2012600 606.019 50.2451 85.708 50.2451 566.701 173.855 98.8986 176.329 -1247.36 GPRESSAVG: 2012600 621.541 44.1752 87.0009 53.1059 570.019 172.1 96.2519 179.63 -1250.75 ENERGY: 2012600 6413.7761 12279.9342 5104.8812 236.9916 -113963.4891 1308.0978 2.0078 0.0000 35292.6973 -53325.1030 309.2127 -88617.8003 -53140.4540 308.1934 -12210.2614 158.8667 454610.5434 -24.8815 -19.7294 SMD 2012700 -16.4776 -4.56329 -14.3653 0 0 -133.306 PRESSURE: 2012700 -11774.2 -24.2685 -9.26888 -24.2685 -12316.1 167.484 -3.26238 168.81 -13617.6 GPRESSURE: 2012700 418.436 120.796 -50.5939 -76.9507 293.279 148.771 107.224 38.6205 -1343.48 PRESSAVG: 2012700 712.344 20.9382 38.6209 20.9382 529.813 168.975 44.1564 168.222 -1151.57 GPRESSAVG: 2012700 704.397 24.768 41.8428 23.4009 526.639 178.615 37.5783 159.149 -1152.48 ENERGY: 2012700 6403.5096 12340.3688 5046.1848 247.6372 -113916.7288 1339.9703 1.6622 0.0000 35156.2286 -53381.1674 308.0170 -88537.3959 -53193.2412 309.1532 -12569.3102 -210.5885 454677.7331 30.1943 26.1862 SMD 2012800 -16.4826 -4.20338 -15.0133 0 -0 91.482 PRESSURE: 2012800 -11998.9 152.9 59.4588 152.9 -11896.1 465.661 54.2858 465.39 -13324.6 GPRESSURE: 2012800 532.138 -173.888 -105.512 -9.62778 397.42 428 91.6078 236.065 -1066.13 PRESSAVG: 2012800 695.769 21.6514 70.8611 21.6514 474.123 70.524 70.8494 71.266 -1209.73 GPRESSAVG: 2012800 700.502 21.4655 66.598 17.4901 470.259 61.2232 80.3221 79.6174 -1210.77 ENERGY: 2012800 6409.0756 12257.8799 5119.2404 259.1368 -113754.3795 1279.2830 0.7667 0.0000 35180.3710 -53248.6261 308.2285 -88428.9970 -53067.3133 308.4394 -12406.5556 -45.5237 454468.5758 -13.2807 -13.3354 SMD 2012900 -16.3365 -4.20239 -15.0976 0 -0 120.42 PRESSURE: 2012900 -11410.9 293.267 162.765 293.267 -11367.3 230.923 160.4 229.898 -13240.1 GPRESSURE: 2012900 1105.42 113.345 171.284 -106.866 928.704 120.931 177.299 315.649 -975.125 PRESSAVG: 2012900 639.241 130.618 172.202 130.618 547.383 121.586 168.525 121.091 -1148.59 GPRESSAVG: 2012900 626.54 128.603 172.965 127.968 550.551 129.881 171.212 119.472 -1154.11 ENERGY: 2012900 6398.2311 12411.8857 5037.1845 239.2494 -113757.6977 1224.2435 1.0751 0.0000 35135.0282 -53310.8002 307.8313 -88445.8284 -53124.4356 309.2251 -12006.1041 353.0003 453594.7238 12.6796 7.6602 SMD 2013000 -16.5348 -4.02529 -14.9888 0 -0 82.2465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2013000 -11931.9 303.814 79.1693 303.814 -12115.3 220.74 85.2614 206.929 -13407.8 GPRESSURE: 2013000 539.904 -61.5457 70.8496 93.9794 152.907 115.821 118.754 -57.648 -1442.59 PRESSAVG: 2013000 613.354 99.8676 132.027 99.8676 516.209 71.462 132.833 63.4581 -1176.53 GPRESSAVG: 2013000 616.489 105.895 135.42 106.062 509.545 77.1672 127.4 68.5574 -1172.98 TIMING: 2013000 CPU: 17287.5, 0.0228916/step Wall: 17287.5, 0.0228916/step, 33.3581 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2013000 6388.0486 12254.7521 5045.2434 226.3743 -113711.3128 1193.0123 1.7854 0.0000 35298.4627 -53303.6339 309.2632 -88602.0966 -53111.4989 308.7267 -12484.9767 -249.9263 454230.3984 -15.6571 -15.6474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2013000 WRITING COORDINATES TO DCD FILE AT STEP 2013000 WRITING COORDINATES TO RESTART FILE AT STEP 2013000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2013000 FINISHED WRITING RESTART VELOCITIES SMD 2013100 -16.4901 -3.66324 -14.626 0 0 -44.1079 PRESSURE: 2013100 -12461.4 56.56 -65.9087 56.56 -11507.9 350.246 -53.5349 330.065 -13065.9 GPRESSURE: 2013100 358.655 43.2115 -56.7135 3.68407 715.959 54.4878 70.0778 -122.756 -931.524 PRESSAVG: 2013100 586.814 85.843 139.184 85.843 483.24 51.981 149.336 32.7739 -1087.81 GPRESSAVG: 2013100 589.116 82.2124 139.924 82.5943 481.656 48.5469 154.884 18.4785 -1086.1 ENERGY: 2013100 6386.7970 12235.9224 5076.3031 238.4460 -113828.4699 1241.1375 3.3587 0.0000 35236.9776 -53409.5277 308.7245 -88646.5053 -53223.1263 308.6587 -12345.0533 47.6966 453473.9992 -5.9200 -5.1089 SMD 2013200 -16.2785 -3.52408 -14.7246 0 0 -10.2299 PRESSURE: 2013200 -11771.6 -231.414 83.7826 -231.414 -11418.7 171.391 94.3263 160.138 -12941 GPRESSURE: 2013200 735.84 -342.099 -41.5987 -132.101 952.379 207.973 -61.848 63.9031 -633.074 PRESSAVG: 2013200 557.125 -7.34311 105.097 -7.34311 529.909 52.1252 119.447 37.3485 -1039.02 GPRESSAVG: 2013200 558.264 -0.307795 105.512 -7.65111 537.612 48.8906 109.159 48.3037 -1033.21 ENERGY: 2013200 6418.1818 12349.3753 5073.0179 259.7727 -114021.8965 1274.2660 2.8005 0.0000 35257.8252 -53386.6571 308.9071 -88644.4823 -53205.4401 308.8768 -12043.7394 351.7149 453569.2495 16.0054 20.8902 SMD 2013300 -16.2675 -3.56753 -14.4243 0 0 -114.875 PRESSURE: 2013300 -11499.3 -354.765 -191.063 -354.765 -11725.2 -88.4973 -183.785 -87.5989 -13210.9 GPRESSURE: 2013300 701.677 -194.712 -383.152 -184.674 565.719 -18.3288 -58.5924 -72.9076 -972.599 PRESSAVG: 2013300 614.789 -10.4366 77.8617 -10.4366 490.108 61.6951 87.5511 57.1661 -1049.04 GPRESSAVG: 2013300 614.661 -18.3412 73.3899 -6.47274 484.025 56.7884 96.6069 56.54 -1051.43 ENERGY: 2013300 6430.0932 12345.2834 5078.8562 250.7635 -113681.6963 1277.4626 1.3899 0.0000 34963.6267 -53334.2209 306.3296 -88297.8476 -53152.0281 308.4390 -12145.1434 98.2654 454489.5932 18.6204 15.7526 SMD 2013400 -16.315 -3.69369 -14.4189 0 0 -117.106 PRESSURE: 2013400 -11848.2 -135.853 -292.421 -135.853 -11884.2 133.853 -287.269 134.656 -13723.1 GPRESSURE: 2013400 444.349 -88.1239 -385.04 32.7118 488.542 211.254 -296.16 168.097 -1306.26 PRESSAVG: 2013400 669.743 -19.8693 125.678 -19.8693 514.389 -0.135265 129.549 2.16286 -1130.09 GPRESSAVG: 2013400 676.07 -26.7521 129.432 -23.5299 517.76 5.40772 125.863 5.00768 -1137.11 ENERGY: 2013400 6394.0686 12314.8635 4999.5038 250.3470 -113588.0934 1264.5185 0.6908 0.0000 35014.8697 -53349.2316 306.7785 -88364.1013 -53161.5363 308.4096 -12485.2088 -124.4556 454851.3167 18.0141 18.9052 SMD 2013500 -16.1233 -3.68124 -14.5801 0 0 -61.464 PRESSURE: 2013500 -11727 -257.314 197.84 -257.314 -11889.5 -240.976 198.738 -243.406 -13432 GPRESSURE: 2013500 380.143 -162.457 1.50678 -122.394 343.374 -77.2861 76.7143 -99.1035 -1047.15 PRESSAVG: 2013500 710.119 -47.8301 30.8007 -47.8301 462.001 -21.6821 31.6806 -22.9094 -1117.27 GPRESSAVG: 2013500 706.502 -45.9788 24.8288 -42.6116 460.183 -10.0147 37.2648 -24.0847 -1113.42 ENERGY: 2013500 6385.5295 12345.9687 5080.9583 266.7194 -113540.2313 1235.4680 1.3078 0.0000 34929.6359 -53294.6437 306.0317 -88224.2796 -53109.0949 308.2562 -12349.5108 -107.8777 454804.9473 18.2817 17.7544 SMD 2013600 -16.3204 -3.19274 -14.6091 0 0 -51.7416 PRESSURE: 2013600 -11522.3 -61.7933 181.081 -61.7933 -11682.4 12.718 180.756 8.00277 -13441.2 GPRESSURE: 2013600 787.96 27.3715 36.1315 102.744 618.295 -69.3871 203.797 -8.79491 -924.5 PRESSAVG: 2013600 656.876 -55.1978 149.489 -55.1978 390.901 -81.6797 151.152 -87.2246 -1072.78 GPRESSAVG: 2013600 655.083 -40.2955 155.859 -58.5294 388.825 -88.3248 144.82 -90.9151 -1066.6 ENERGY: 2013600 6370.3702 12214.3716 5059.3915 261.9417 -113830.8998 1285.0225 2.3060 0.0000 35363.7778 -53273.7186 309.8354 -88637.4964 -53096.5032 309.2668 -12215.3087 160.5851 454683.6225 -8.3348 -7.5649 SMD 2013700 -16.3745 -2.73842 -14.9612 0 -0 70.2553 PRESSURE: 2013700 -11859.9 52.7416 181.516 52.7416 -11811.8 -46.3772 187.959 -49.4248 -13691.8 GPRESSURE: 2013700 557.309 27.414 72.6299 135.804 659.73 9.39925 65.5246 -127.737 -1147.9 PRESSAVG: 2013700 647.169 36.2718 151.937 36.2718 467.412 -52.515 154.895 -55.2985 -1039.84 GPRESSAVG: 2013700 650.435 26.8266 144.191 36.7758 468.1 -49.4132 157.27 -63.0067 -1046.66 ENERGY: 2013700 6420.1519 12187.9653 5012.9145 254.6561 -113775.2407 1327.8577 1.7022 0.0000 35265.0048 -53304.9881 308.9700 -88569.9929 -53117.2685 309.5544 -12454.4875 23.0455 454875.8117 24.9145 23.9577 SMD 2013800 -16.1555 -2.97059 -15.0925 0 -0 115.506 PRESSURE: 2013800 -12358.8 271.779 -246.878 271.779 -11815.6 -114.905 -239.509 -117.389 -13804.8 GPRESSURE: 2013800 168.969 136.724 -18.2524 304.34 308.63 49.9012 57.2355 -38.3273 -1376.4 PRESSAVG: 2013800 659.411 83.2064 103.867 83.2064 502.009 -108.464 111.893 -110.882 -1233.89 GPRESSAVG: 2013800 659.213 85.3365 98.5131 76.9097 498.257 -111.072 114.315 -102.504 -1235.12 ENERGY: 2013800 6353.7211 12383.0322 5066.9228 253.7702 -113651.4912 1100.6121 1.5566 0.0000 35201.6284 -53290.2479 308.4148 -88491.8763 -53100.1801 308.8652 -12659.7051 -299.5986 454439.8892 -24.1574 -25.8827 SMD 2013900 -16.3593 -3.37578 -14.7604 0 0 -0.217571 PRESSURE: 2013900 -11374.5 -326.03 40.2456 -326.03 -11687.6 -474.203 42.5141 -480.152 -13296.8 GPRESSURE: 2013900 790.06 -187.846 44.039 75.3596 483.751 -306.481 19.2458 -429.474 -908.19 PRESSAVG: 2013900 653.852 9.41166 163.28 9.41166 509.52 -121.331 165.974 -127.766 -1137.86 GPRESSAVG: 2013900 653.638 7.3749 171.623 18.525 515.813 -121.592 162.131 -131.763 -1139.73 ENERGY: 2013900 6360.4680 12283.3258 5085.4904 238.9087 -113630.2986 1247.2676 1.4320 0.0000 35132.5986 -53280.8075 307.8100 -88413.4060 -53093.6921 308.7721 -12119.6171 121.8733 454339.3307 8.5034 9.9069 SMD 2014000 -16.3101 -3.63088 -14.977 0 -0 74.6734 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2014000 -11313.3 -78.1762 -117.327 -78.1762 -11853.7 -163.102 -115.95 -165.839 -13666.1 GPRESSURE: 2014000 1022.36 198.126 39.6745 135.295 375.533 -169.426 -105.013 -148.813 -1315.2 PRESSAVG: 2014000 661.598 44.242 78.8521 44.242 498.244 -75.7759 82.5819 -81.0466 -1191.67 GPRESSAVG: 2014000 664.027 42.7711 76.8399 42.3836 499.718 -84.9234 76.7849 -82.2982 -1191.08 TIMING: 2014000 CPU: 17310.3, 0.0228116/step Wall: 17310.3, 0.0228116/step, 33.2353 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2014000 6444.6285 12200.8664 5069.7754 255.5593 -113608.2381 1299.6018 1.6526 0.0000 35065.7867 -53270.3675 307.2246 -88336.1541 -53086.7889 308.5538 -12277.7007 27.5667 453997.1840 -10.6102 -9.1131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2014000 WRITING COORDINATES TO DCD FILE AT STEP 2014000 WRITING COORDINATES TO RESTART FILE AT STEP 2014000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2014000 FINISHED WRITING RESTART VELOCITIES SMD 2014100 -16.4572 -3.37268 -15.2742 0 -0 177.598 PRESSURE: 2014100 -11758.9 -92.6731 312.715 -92.6731 -11691.4 -127.309 312.34 -126.558 -13269.6 GPRESSURE: 2014100 638.309 34.5825 221.674 -34.158 701.825 -71.3291 273.384 -95.4575 -1071.38 PRESSAVG: 2014100 699.019 41.9383 105.178 41.9383 480.76 -113.485 103.916 -114.621 -1165.71 GPRESSAVG: 2014100 686.996 50.8511 92.7969 28.1872 486.901 -113.834 111.234 -107.838 -1165.28 ENERGY: 2014100 6417.6051 12277.5810 5021.1358 249.5362 -113610.8010 1299.6990 2.2661 0.0000 35089.9067 -53253.0711 307.4359 -88342.9778 -53070.2392 308.3501 -12239.9596 89.5849 454151.1433 4.6887 2.8727 SMD 2014200 -16.4423 -3.17707 -14.9395 0 -0 60.9845 PRESSURE: 2014200 -12081.3 248.502 445.654 248.502 -11966.5 269.341 461.531 261.595 -14203 GPRESSURE: 2014200 412.284 140.728 318.575 143.07 382.487 135.769 136.459 108.11 -1648.27 PRESSAVG: 2014200 759.172 79.4817 134.079 79.4817 591.205 9.36833 140.379 5.01638 -1273.61 GPRESSAVG: 2014200 767.396 62.0543 150.058 88.626 578.346 16.939 138.184 6.3289 -1272.99 ENERGY: 2014200 6425.8449 12217.0169 4989.1625 252.6649 -113659.1132 1176.4756 2.8105 0.0000 35292.5067 -53302.6312 309.2110 -88595.1379 -53110.7279 308.8927 -12750.2789 -284.5003 454886.3306 25.5891 24.2518 SMD 2014300 -16.4882 -3.0788 -14.6434 0 0 -42.2593 PRESSURE: 2014300 -11067.8 121.489 -136.837 121.489 -11860.3 -25.1497 -123.035 -32.4096 -13069.9 GPRESSURE: 2014300 1068.71 -63.4923 -53.2382 147.025 451.595 -206.727 -79.6889 -143.196 -890.649 PRESSAVG: 2014300 766.2 -6.86912 166.055 -6.86912 426.808 74.9116 183.017 69.627 -1186.72 GPRESSAVG: 2014300 759.581 -3.77627 156.473 -8.84686 429.524 70.7973 185.483 62.4233 -1187.06 ENERGY: 2014300 6447.0342 12241.9721 5014.6623 259.5943 -113790.6781 1389.3497 3.1890 0.0000 35073.4628 -53361.4138 307.2919 -88434.8766 -53179.4248 309.0591 -11999.2959 209.8861 453899.9405 2.0975 0.6799 SMD 2014400 -16.3155 -3.5427 -14.8484 0 -0 28.6151 PRESSURE: 2014400 -11557.6 107.43 -26.6008 107.43 -11821 213.398 -21.1621 207.519 -13120.4 GPRESSURE: 2014400 699.308 198.16 -24.6107 261.495 462.134 182.738 187.252 43.8046 -1109.22 PRESSAVG: 2014400 745.27 65.8715 120.471 65.8715 480.542 61.2899 129.418 55.1768 -1249.97 GPRESSAVG: 2014400 755.14 75.4343 129.196 66.176 482.402 71.2891 123.895 58.5467 -1253.23 ENERGY: 2014400 6452.3564 12096.5395 4997.8249 251.4530 -113868.4253 1460.5498 1.9327 0.0000 35324.0320 -53283.7371 309.4872 -88607.7691 -53095.6866 308.6917 -12166.3480 17.4081 453405.0571 -8.0539 -5.2298 SMD 2014500 -16.3083 -3.5489 -15.3518 0 -0 203.158 PRESSURE: 2014500 -11677.1 -117.699 234.204 -117.699 -11893.4 39.1733 234.326 38.0045 -13597.6 GPRESSURE: 2014500 407.353 -127.58 289.887 -127.65 290.769 -81.0887 367.323 49.7158 -1804.93 PRESSAVG: 2014500 700.111 -14.1508 132.041 -14.1508 528.907 -33.4907 135.671 -38.627 -1181.53 GPRESSAVG: 2014500 701.276 -22.7849 127.252 -14.352 523.379 -40.4797 147.128 -42.3142 -1179.39 ENERGY: 2014500 6407.9786 12195.4773 5057.4955 248.5909 -113363.3785 1030.9006 2.0881 0.0000 35027.0532 -53393.7941 306.8853 -88420.8473 -53211.1051 309.6747 -12389.3430 -368.9365 455212.2839 15.8276 15.0899 SMD 2014600 -16.2831 -4.15746 -14.9904 0 -0 77.2755 PRESSURE: 2014600 -11450.6 276.024 261.674 276.024 -11961.8 -120.772 266.697 -125.111 -13136.3 GPRESSURE: 2014600 650.23 287.92 233.652 144.563 169.675 -336.161 162.352 -340.833 -1022.97 PRESSAVG: 2014600 636.706 103.967 149.635 103.967 552.76 -69.1235 151.821 -69.7189 -1168.67 GPRESSAVG: 2014600 638.606 110.07 155.154 96.2414 560.278 -81.2652 136.393 -54.8285 -1168.24 ENERGY: 2014600 6319.4810 12228.9217 4999.8020 244.5629 -113416.6256 1169.9885 1.8230 0.0000 35170.1146 -53281.9319 308.1387 -88452.0465 -53096.3989 307.9233 -12182.8794 -67.6869 454490.0456 6.9334 10.2140 SMD 2014700 -16.6674 -4.50461 -14.6174 0 0 -52.6565 PRESSURE: 2014700 -11405.7 -77.9344 440.387 -77.9344 -11530.7 56.1807 459.395 50.8428 -12994.9 GPRESSURE: 2014700 889.932 55.1576 302.76 -83.8209 645.824 -153.215 255.06 83.1097 -822.942 PRESSAVG: 2014700 722.738 39.8457 213.901 39.8457 501.81 28.1387 225.334 19.7397 -1211.58 GPRESSAVG: 2014700 722.86 33.0198 211.6 57.6316 498.562 31.9651 227.919 13.9648 -1209.41 ENERGY: 2014700 6430.3683 12174.1124 5016.4904 255.2301 -113430.0584 1259.5224 3.3456 0.0000 35033.9905 -53256.9989 306.9460 -88290.9893 -53071.5292 308.2450 -11977.1275 237.6048 453815.1500 4.3229 4.0037 SMD 2014800 -16.5301 -4.78719 -14.9919 0 -0 77.0909 PRESSURE: 2014800 -10665.4 -189.046 28.4392 -189.046 -11837.8 79.0155 38.5911 68.6991 -12628.4 GPRESSURE: 2014800 1585.44 -305.691 15.4279 -140.125 715.207 -9.97663 -29.8033 53.4182 -258.481 PRESSAVG: 2014800 700.761 -10.0386 169.265 -10.0386 508.07 36.1475 186.388 29.1799 -1161.76 GPRESSAVG: 2014800 702.35 -7.40669 173.727 -11.42 513.469 39.9725 192.755 24.6954 -1155.3 ENERGY: 2014800 6390.3432 12277.4995 5024.7280 245.3723 -113856.4900 1427.4886 2.2018 0.0000 35264.1665 -53224.6900 308.9627 -88488.8565 -53037.4045 308.8483 -11710.5277 680.7237 452876.7299 15.6899 20.1741 SMD 2014900 -16.6251 -4.19708 -15.1801 0 -0 142.113 PRESSURE: 2014900 -12191.3 153.349 145.298 153.349 -12097.5 -242.446 156.247 -254.379 -14179.1 GPRESSURE: 2014900 168.379 -28.3987 227.536 198.952 316.67 78.1048 -77.343 -62.4974 -1916.75 PRESSAVG: 2014900 765.101 -40.1328 170.085 -40.1328 479.58 78.2582 180.747 66.0795 -1127.1 GPRESSAVG: 2014900 765.085 -39.9257 165.293 -45.9696 472.48 90.382 182.256 63.6183 -1127.82 ENERGY: 2014900 6436.0595 12357.5268 5031.8201 250.1918 -113631.4242 1232.6626 2.1416 0.0000 35014.0829 -53306.9390 306.7716 -88321.0219 -53120.0155 308.8270 -12822.6257 -477.2344 454716.1861 39.1923 36.5814 SMD 2015000 -16.5383 -3.83318 -15.207 0 -0 151.126 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2015000 -11506.9 -288.347 339.808 -288.347 -11498.3 64.5002 348.424 53.415 -13873.1 GPRESSURE: 2015000 1086.64 -255.955 456.186 -183.41 886.203 204.548 324.374 84.6315 -1161.54 PRESSAVG: 2015000 732.952 38.9951 125.251 38.9951 516.932 -72.9727 134.349 -86.3371 -1240.85 GPRESSAVG: 2015000 728.59 37.7393 120.471 38.0654 524.782 -69.9519 127.172 -85.4404 -1237.27 TIMING: 2015000 CPU: 17333.1, 0.0228443/step Wall: 17333.1, 0.0228443/step, 33.2766 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2015000 6499.6064 12332.8169 5011.3088 259.5421 -113796.9854 1349.2970 1.4748 0.0000 35037.2246 -53305.7148 306.9744 -88342.9394 -53125.0096 308.9177 -12292.7780 270.4359 454484.2262 3.0102 5.3660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2015000 WRITING COORDINATES TO DCD FILE AT STEP 2015000 WRITING COORDINATES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART VELOCITIES SMD 2015100 -16.6335 -3.84272 -14.925 0 -0 52.7945 PRESSURE: 2015100 -11601.7 40.0598 266.603 40.0598 -12297.2 66.8518 274.17 60.6745 -14214.5 GPRESSURE: 2015100 793.092 -58.1906 175.146 -7.66772 122.115 -49.6646 260.852 -68.5077 -1722.24 PRESSAVG: 2015100 647.029 -53.05 222.998 -53.05 645.078 23.1435 229.767 14.5596 -1232.81 GPRESSAVG: 2015100 646.706 -42.9428 222.584 -48.8232 633.099 10.3999 225.157 17.0047 -1236.39 ENERGY: 2015100 6398.4357 12238.1679 5034.7323 244.1749 -113779.2477 1411.7284 0.8480 0.0000 35153.2310 -53297.9296 307.9907 -88451.1606 -53110.2628 308.7181 -12704.4404 -269.0097 455149.1223 19.7667 14.4726 SMD 2015200 -16.5932 -3.64728 -14.5044 0 0 -93.6646 PRESSURE: 2015200 -11214.8 328.791 121.209 328.791 -11567.5 267.672 128.773 262.917 -13417.9 GPRESSURE: 2015200 806.446 184.89 151.814 217.576 624.174 -14.82 30.9923 74.1841 -1369.42 PRESSAVG: 2015200 737.5 53.9259 120.191 53.9259 519.317 -17.2398 126.096 -26.0369 -1192.75 GPRESSAVG: 2015200 730.895 42.618 124.152 51.3374 529.583 -24.4117 128.613 -24.3142 -1202.76 ENERGY: 2015200 6370.5304 12271.3996 5025.4372 266.8199 -113525.4394 1203.8102 0.3834 0.0000 35074.0742 -53312.9846 307.2972 -88387.0588 -53127.5737 308.4811 -12066.7288 20.4009 455458.5488 21.3557 19.2391 LDB: ============= START OF LOAD BALANCING ============== 17345.3 LDB: ============== END OF LOAD BALANCING =============== 17345.3 SMD 2015300 -16.3247 -3.42341 -14.3543 0 0 -146.166 PRESSURE: 2015300 -11714.5 -225.246 384.683 -225.246 -11564.9 6.39146 396.164 -0.143353 -13522 GPRESSURE: 2015300 732.596 15.6454 324.487 -17.9855 706.369 -23.6295 97.9864 73.4388 -1381.2 PRESSAVG: 2015300 638.075 63.4547 118.609 63.4547 486.331 39.07 126.131 33.6064 -1175.61 GPRESSAVG: 2015300 642.229 78.5775 135.649 54.7618 481.631 43.0797 129.626 35.9225 -1174.62 ENERGY: 2015300 6534.9796 12187.7832 5009.4084 242.1092 -113615.8262 1186.5936 1.0008 0.0000 35219.4081 -53234.5433 308.5705 -88453.9514 -53050.2636 308.6931 -12267.1177 19.2547 454386.9815 -17.0670 -16.9200 LDB: ============= START OF LOAD BALANCING ============== 17347.6 LDB: TIME 17347.6 LOAD: AVG 1.50321 MAX 1.53448 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22052 LDB: TIME 17347.6 LOAD: AVG 1.50321 MAX 1.53448 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22052 LDB: ============== END OF LOAD BALANCING =============== 17347.6 SMD 2015400 -16.2616 -2.76838 -14.7031 0 0 -25.3242 PRESSURE: 2015400 -11841.9 222.393 581.059 222.393 -11719.2 -267.874 587.152 -278.325 -13208.7 GPRESSURE: 2015400 399.526 300.706 213.379 193.449 321.471 -43.8244 218.669 57.9993 -1494.31 PRESSAVG: 2015400 553.253 77.8487 143.474 77.8487 621.933 2.31361 153.433 -6.4704 -1222.99 GPRESSAVG: 2015400 556.675 71.2622 132.288 91.1712 620.263 7.23925 152.101 -11.8613 -1216.41 ENERGY: 2015400 6360.5618 12347.1350 4982.6720 255.9816 -113281.9720 950.4757 1.4201 0.0000 35129.8892 -53253.8366 307.7862 -88383.7259 -53067.8844 308.7642 -12256.6044 -257.7702 455273.4775 -15.9340 -13.1560 SMD 2015500 -16.1908 -2.92745 -14.1621 0 0 -213.62 PRESSURE: 2015500 -11766.1 -335.062 198.875 -335.062 -11598.7 71.4894 212.314 59.2254 -12960.1 GPRESSURE: 2015500 820.155 9.98584 188.066 15.0121 714.294 97.2727 112.511 165.487 -928.873 PRESSAVG: 2015500 554.725 30.6724 137.942 30.6724 561.909 -53.4765 147.645 -66.0277 -1206.06 GPRESSAVG: 2015500 560.408 18.3611 133.583 31.0629 566.743 -53.9402 148.84 -62.1678 -1207.44 ENERGY: 2015500 6458.1262 12103.4805 5046.5278 262.1676 -113779.4780 1259.5506 1.1002 0.0000 35319.3294 -53329.1957 309.4460 -88648.5250 -53141.0038 308.6565 -12108.2849 201.8589 454392.3943 -29.8074 -26.7638 SMD 2015600 -16.0369 -3.39614 -14.1673 0 0 -212.143 PRESSURE: 2015600 -12066.9 -488.229 322.987 -488.229 -12188 -46.8925 332.471 -51.8259 -13772.4 GPRESSURE: 2015600 586.971 -214.666 277.127 -170.418 425.608 107.355 91.8598 16.4371 -1264.93 PRESSAVG: 2015600 564.649 -77.7153 110.47 -77.7153 580.544 39.4388 122.132 28.3114 -1095.98 GPRESSAVG: 2015600 565.316 -72.316 111.042 -80.4087 580.496 43.415 121.429 31.9365 -1090.76 ENERGY: 2015600 6468.2197 12253.2391 5003.9261 244.5310 -113527.7219 1033.1275 1.9311 0.0000 35162.6466 -53360.1008 308.0732 -88522.7474 -53168.3609 308.7168 -12675.7852 -84.1169 454069.1046 16.4033 18.3521 SMD 2015700 -16.3427 -3.49312 -14.4708 0 0 -107.051 PRESSURE: 2015700 -11117.9 -494.582 -59.5126 -494.582 -12050.7 -231.081 -48.8083 -240.182 -13151.6 GPRESSURE: 2015700 1416.34 -181.512 -161.062 -137.956 732.433 -24.9474 -54.7113 -93.9118 -747.123 PRESSAVG: 2015700 653.924 -97.0328 196.521 -97.0328 544.979 -14.871 207.427 -21.7683 -1161.74 GPRESSAVG: 2015700 647.289 -88.3495 205.623 -99.2629 545.464 -18.9409 215.017 -35.787 -1160.8 ENERGY: 2015700 6322.3621 12116.0687 5065.6601 248.6839 -113905.4497 1393.8392 2.0102 0.0000 35504.3834 -53252.4422 311.0673 -88756.8256 -53059.1188 308.7424 -12106.7524 467.2155 452482.5608 12.3863 10.6513 SMD 2015800 -16.0593 -3.69368 -14.6052 0 0 -60.7312 PRESSURE: 2015800 -11971.4 -272.144 -89.9028 -272.144 -11954.7 180.755 -89.1473 180.712 -13263.6 GPRESSURE: 2015800 511.702 55.3747 -209.587 -152.165 315.332 78.6808 76.1649 -150.086 -1196.19 PRESSAVG: 2015800 605.143 -111.415 34.0432 -111.415 423.003 9.44383 40.4026 2.95739 -1128.62 GPRESSAVG: 2015800 596.085 -119.49 34.1927 -114.441 422.15 6.394 30.5194 8.78115 -1134.71 ENERGY: 2015800 6419.2877 12216.8928 5034.9211 261.4968 -113767.6628 1211.8832 1.3090 0.0000 35327.5412 -53294.3310 309.5179 -88621.8721 -53107.9112 309.6840 -12396.5456 -123.0534 453811.4758 -33.4904 -38.8253 SMD 2015900 -16.0054 -3.45685 -14.9851 0 -0 70.9067 PRESSURE: 2015900 -11954 15.2567 268.513 15.2567 -11865.8 118.295 271.594 126.688 -13163 GPRESSURE: 2015900 596.791 88.636 371.828 167.214 493.155 85.7688 237.517 42.5887 -788.958 PRESSAVG: 2015900 616.903 -46.4108 126.563 -46.4108 529.848 12.6683 130.092 17.8061 -1034.91 GPRESSAVG: 2015900 620.761 -41.1608 115.733 -42.1486 522.019 22.2866 133.514 16.4437 -1036.28 ENERGY: 2015900 6455.2230 12325.9899 5024.4745 241.5867 -113618.1446 1193.8125 1.5319 0.0000 35026.5314 -53348.9947 306.8807 -88375.5261 -53164.9021 308.6230 -12327.5891 100.3296 453682.6258 37.2796 35.5011 SMD 2016000 -16.352 -3.51958 -15.2557 0 -0 164.545 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2016000 -12022 147.104 -44.9766 147.104 -11847.1 -237.301 -49.5737 -238.18 -13260.6 GPRESSURE: 2016000 293.277 174.883 38.6166 163.322 398.279 -176.805 195.019 -251.366 -1050.4 PRESSAVG: 2016000 616.092 69.7678 62.5014 69.7678 424.081 -16.0677 59.7073 -9.64496 -1083.69 GPRESSAVG: 2016000 624.322 65.9365 69.6165 62.647 417.374 -18.7385 59.5039 -3.01228 -1078.25 TIMING: 2016000 CPU: 17356.1, 0.022928/step Wall: 17356.1, 0.022928/step, 33.3921 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2016000 6450.9058 12244.2480 4976.2478 239.5086 -113856.9430 1432.4981 0.9132 0.0000 35219.9924 -53292.6292 308.5757 -88512.6215 -53105.1804 308.7738 -12376.5742 -119.6164 454528.5006 -14.5045 -12.1843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2016000 WRITING COORDINATES TO DCD FILE AT STEP 2016000 WRITING COORDINATES TO RESTART FILE AT STEP 2016000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2016000 FINISHED WRITING RESTART VELOCITIES SMD 2016100 -16.7293 -3.77343 -14.5508 0 0 -80.6693 PRESSURE: 2016100 -11945.4 42.1198 180.447 42.1198 -12403 -46.3527 178.035 -50.9201 -13212.4 GPRESSURE: 2016100 147.691 102.066 55.2807 118.192 -0.72046 12.0902 107.167 -22.7883 -1260.94 PRESSAVG: 2016100 613.492 52.9631 57.5755 52.9631 419.264 20.3651 57.1394 17.0579 -1073.94 GPRESSAVG: 2016100 610.027 48.5629 55.2222 56.7186 438.823 23.7347 56.8141 15.4487 -1086.48 ENERGY: 2016100 6495.6797 12282.6106 5028.9342 247.6314 -113707.9457 1193.3216 0.5411 0.0000 35106.1937 -53353.0335 307.5786 -88459.2271 -53168.0694 308.8985 -12520.2555 -371.3245 454581.6504 -13.7282 -12.5445 SMD 2016200 -16.7267 -4.43954 -14.7688 0 0 -5.29702 PRESSURE: 2016200 -11143.1 288.971 324.57 288.971 -12098.4 42.6086 314.743 31.7497 -13460.5 GPRESSURE: 2016200 1066.86 239.394 218.465 210.147 271.304 83.3793 50.2042 -71.1913 -1380.18 PRESSAVG: 2016200 617.091 112.01 122.074 112.01 527.648 38.138 117.454 33.9915 -1144.41 GPRESSAVG: 2016200 619.182 108.812 111.427 112.18 524.275 34.8467 119.4 30.5983 -1132.97 ENERGY: 2016200 6366.0998 12248.5299 5050.9717 236.0482 -113449.5327 1134.0239 1.3908 0.0000 35224.8690 -53187.5993 308.6184 -88412.4684 -53002.0260 308.7592 -12234.0219 -14.0062 455195.6980 0.1104 3.4955 SMD 2016300 -17.1736 -4.53497 -15.0816 0 -0 103.023 PRESSURE: 2016300 -11161.9 -17.8692 88.7601 -17.8692 -11675.9 440.838 80.8468 422.859 -13605.1 GPRESSURE: 2016300 852.804 19.3432 -55.5735 -16.9972 415.853 373.344 -37.3732 123.462 -1493.07 PRESSAVG: 2016300 636.287 11.6993 15.3106 11.6993 569.163 59.9095 6.28489 47.1949 -1210.39 GPRESSAVG: 2016300 638.216 22.5647 24.0694 17.5416 554.891 60.7732 5.23023 51.0259 -1216.65 ENERGY: 2016300 6382.0381 12324.5687 5005.4700 248.8889 -113662.5633 1353.7327 1.2896 0.0000 35192.1134 -53154.4618 308.3314 -88346.5752 -52972.6498 310.2580 -12147.6438 -74.8053 455193.0804 -1.6477 -7.8475 SMD 2016400 -17.4947 -5.07103 -15.4174 0 -0 219.356 PRESSURE: 2016400 -11540.2 98.7295 -41.3912 98.7295 -12100.1 55.1132 -46.3036 42.0413 -13357.8 GPRESSURE: 2016400 601.064 128.075 -27.8609 112.212 464.187 17.8748 52.1266 82.4693 -1174.89 PRESSAVG: 2016400 852.312 30.9988 -9.94227 30.9988 461.875 140.326 -14.7918 124.176 -1270.67 GPRESSAVG: 2016400 844.282 12.3966 -6.43268 26.2885 482.5 141.794 -13.8775 121.904 -1275.19 ENERGY: 2016400 6421.2462 12175.2334 5014.1022 239.3397 -113833.4239 1376.2085 1.8246 0.0000 35429.6123 -53175.8570 310.4122 -88605.4692 -52989.9727 309.2536 -12332.6850 -36.5477 454450.9165 14.5044 17.1966 SMD 2016500 -18.1243 -5.81998 -15.4571 0 -0 232.803 PRESSURE: 2016500 -11429.7 -116.128 186.741 -116.128 -11454.2 16.7295 192.97 17.9668 -13136.1 GPRESSURE: 2016500 821.91 -116.987 115.068 -240.326 737.015 202.936 164.188 -21.2154 -984.964 PRESSAVG: 2016500 752.912 49.8641 17.7415 49.8641 459.811 55.559 20.0796 47.7833 -1288.8 GPRESSAVG: 2016500 748.744 69.0794 23.6086 47.7203 457.309 50.9122 23.0234 53.9452 -1279.07 ENERGY: 2016500 6532.4850 12175.1485 5001.0898 262.8531 -113851.8048 1574.5978 3.1897 0.0000 35190.1837 -53112.2571 308.3145 -88302.4408 -52936.5477 309.0939 -12006.6744 191.3204 454653.5753 -25.3600 -24.3383 SMD 2016600 -18.2887 -6.36473 -15.4317 0 -0 223.633 PRESSURE: 2016600 -11359.8 228.248 161.756 228.248 -11859.2 195.105 178.527 199.164 -13356.6 GPRESSURE: 2016600 1081.17 -9.65607 125.466 -121.168 692.343 173.246 104.353 243.827 -1035.59 PRESSAVG: 2016600 783.282 -10.2976 -14.0961 -10.2976 455.673 44.2876 -3.40206 47.8984 -1195.05 GPRESSAVG: 2016600 787.252 -21.6606 -14.2328 -6.75798 452.9 45.2174 -10.3749 34.573 -1200.41 ENERGY: 2016600 6491.2450 12288.3149 4977.2992 253.6559 -113846.3886 1555.6733 3.5471 0.0000 35271.5264 -53005.1268 309.0272 -88276.6531 -52820.0675 309.5749 -12191.8834 245.9768 454642.1520 14.6363 13.2487 SMD 2016700 -17.8852 -5.54387 -15.5454 0 -0 262.767 PRESSURE: 2016700 -12063.5 123.625 -287.074 123.625 -12071.3 -138.61 -276.776 -140.275 -13744.9 GPRESSURE: 2016700 344.444 98.681 -60.0309 52.0507 486.563 -44.6366 -166.985 -88.7267 -1399.99 PRESSAVG: 2016700 755.128 83.6287 -4.84761 83.6287 494.103 111.679 11.1712 112.534 -1223.48 GPRESSAVG: 2016700 755.678 85.0378 -15.6631 81.4676 495.24 113.53 19.8783 110.174 -1225.25 ENERGY: 2016700 6433.5333 12365.5538 5075.9863 239.1384 -113900.2293 1323.6776 2.2152 0.0000 35347.4342 -53112.6904 309.6922 -88460.1246 -52926.4632 309.8615 -12626.5661 -189.6615 455559.4209 8.5848 8.5556 SMD 2016800 -16.7697 -5.00339 -15.8148 0 -0 355.995 PRESSURE: 2016800 -11229.5 -66.9152 -98.8613 -66.9152 -11367.7 84.0263 -92.8946 86.2874 -12709.9 GPRESSURE: 2016800 921.429 -125.628 89.5567 -17.5323 722.528 210.588 51.9697 144.333 -792.585 PRESSAVG: 2016800 776.032 147.918 2.51667 147.918 502.999 92.3342 7.15632 92.0309 -1194.45 GPRESSAVG: 2016800 775.499 157.315 10.4915 146.048 489.112 85.8502 0.107353 96.11 -1187.65 ENERGY: 2016800 6401.9548 12215.7517 5030.8146 262.5931 -113868.9107 1495.6844 1.7551 0.0000 35366.2597 -53094.0973 309.8572 -88460.3570 -52904.8403 309.8715 -11769.0387 283.7907 455613.0432 28.1947 25.6543 SMD 2016900 -16.1772 -4.7461 -15.9063 0 -0 387.445 PRESSURE: 2016900 -10955.6 355.693 152.854 355.693 -12255.5 237.25 157.666 229.059 -13264.7 GPRESSURE: 2016900 925.082 -37.5841 333.388 59.764 239.355 291.534 268.045 147.073 -1304.56 PRESSAVG: 2016900 788.716 -15.4631 56.3762 -15.4631 406.214 42.3683 61.0387 35.7587 -1258.49 GPRESSAVG: 2016900 781.275 -25.4907 45.4823 -10.0147 415.699 46.8045 57.0715 31.039 -1257.14 ENERGY: 2016900 6503.3623 12373.7996 5013.6804 245.0585 -114153.8951 1704.2436 1.3815 0.0000 35257.3188 -53055.0505 308.9027 -88312.3693 -52876.5695 310.3465 -12158.5697 -46.7075 456498.9454 -21.1863 -20.0549 SMD 2017000 -16.7017 -4.41681 -14.9738 0 -0 63.1718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2017000 -11669.1 171.344 -219.005 171.344 -12452 -355.905 -210.247 -360.557 -13950.2 GPRESSURE: 2017000 389.401 81.3208 -22.3583 191.597 -12.7341 -208.156 -189.9 -298.195 -1866.03 PRESSAVG: 2017000 749.116 16.3512 -65.7827 16.3512 448.306 -45.3648 -58.8346 -52.2158 -1180.42 GPRESSAVG: 2017000 766.06 6.74319 -56.5548 6.64906 445.3 -40.6284 -47.7542 -46.386 -1183.49 TIMING: 2017000 CPU: 17379, 0.0229612/step Wall: 17379, 0.0229612/step, 33.4341 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2017000 6413.8176 12228.7718 5067.7055 256.6927 -113545.2230 1239.9482 0.8681 0.0000 35210.2637 -53127.1554 308.4904 -88337.4191 -52932.4688 309.3541 -12690.4453 -496.4542 457931.9565 5.6666 9.2908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2017000 WRITING COORDINATES TO DCD FILE AT STEP 2017000 WRITING COORDINATES TO RESTART FILE AT STEP 2017000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2017000 FINISHED WRITING RESTART VELOCITIES SMD 2017100 -16.6142 -4.68008 -15.1535 0 -0 125.223 PRESSURE: 2017100 -11451.7 355.452 7.66367 355.452 -11973.8 -8.208 5.4994 -5.6438 -13716.2 GPRESSURE: 2017100 587.634 232.02 241.529 160.15 328.254 -176.614 158.192 83.4026 -1472.48 PRESSAVG: 2017100 721.85 137.208 114.912 137.208 439.339 9.08627 119.4 6.22594 -1082.01 GPRESSAVG: 2017100 726.893 146.522 113.634 146.015 436.79 0.839851 113.057 17.6709 -1086.94 ENERGY: 2017100 6362.5323 12422.3162 5011.9384 248.3367 -113534.4184 1211.4679 0.8430 0.0000 35136.3145 -53140.6693 307.8425 -88276.9838 -52952.2227 308.3641 -12380.5659 -185.5324 457881.0576 26.3916 25.5797 SMD 2017200 -16.96 -4.6583 -15.2557 0 -0 160.389 PRESSURE: 2017200 -12076.3 306.668 155.226 306.668 -11886.7 153.048 159.241 161.867 -13919.3 GPRESSURE: 2017200 584.781 142.02 177.648 247.702 394.542 -203.145 127.978 81.7175 -1527.04 PRESSAVG: 2017200 673.248 81.0309 176.242 81.0309 470.035 -22.567 174.041 -14.7111 -1194.12 GPRESSAVG: 2017200 658.677 82.075 163.651 87.084 475.492 -21.3123 170.583 -19.5195 -1183.87 ENERGY: 2017200 6511.6830 12103.5749 5063.9874 236.9408 -114017.7668 1488.5142 2.1166 0.0000 35470.8414 -53140.1084 310.7735 -88610.9499 -52958.3911 309.5584 -12627.4055 -182.5730 456448.4107 -16.9474 -16.5677 SMD 2017300 -17.2702 -4.82666 -16.001 0 -0 418.967 PRESSURE: 2017300 -12144.5 232.064 435.203 232.064 -11473.9 -44.8864 435.466 -44.1707 -13170.2 GPRESSURE: 2017300 670.76 -73.1651 352.736 34.836 625.96 -104.118 331.422 50.9862 -1157.68 PRESSAVG: 2017300 667.564 148.609 139.126 148.609 534.82 -14.9803 142.899 -9.68582 -1149.55 GPRESSAVG: 2017300 663.451 144.027 139.325 133.953 528.285 -11.2965 145.323 -10.0435 -1145.44 ENERGY: 2017300 6433.2103 12291.2350 5057.2724 249.9305 -113972.2247 1510.5359 2.1453 0.0000 35300.5476 -53127.3477 309.2814 -88427.8954 -52937.7685 310.0563 -12262.8632 46.3474 456347.5891 17.6128 15.4331 SMD 2017400 -17.7132 -5.29857 -15.4747 0 -0 235.784 PRESSURE: 2017400 -11587.2 438.51 255.078 438.51 -11283.2 274.641 262.603 262.698 -12923.2 GPRESSURE: 2017400 1091.96 156.622 124.406 216.056 648.292 247.519 221.134 195.109 -821.903 PRESSAVG: 2017400 640.182 7.38032 281.85 7.38032 486.002 -1.34127 287.963 -7.73961 -1081.48 GPRESSAVG: 2017400 644.301 8.63251 288.748 10.8719 490.894 -13.8742 275.74 1.49667 -1094.88 ENERGY: 2017400 6270.7768 12319.3139 5072.7263 264.4515 -113884.1109 1585.2416 2.2715 0.0000 35256.1733 -53113.1559 308.8927 -88369.3292 -52919.9741 309.4218 -11931.2261 306.1169 456030.5470 14.9007 13.4387 SMD 2017500 -17.8776 -5.37223 -15.4282 0 -0 219.286 PRESSURE: 2017500 -11356.2 114.054 225.213 114.054 -11690.5 112.985 225.336 103.854 -13638.7 GPRESSURE: 2017500 1045.14 185.326 -11.1619 33.3137 502.691 82.6898 207.312 69.2171 -1408.26 PRESSAVG: 2017500 738.028 194.241 179.596 194.241 446.932 35.696 181.505 28.1548 -1123.17 GPRESSAVG: 2017500 731.472 189.346 178.405 193.375 451.752 49.4431 197.808 15.3914 -1112.84 ENERGY: 2017500 6458.8967 12309.1126 5082.1172 245.9618 -113664.9432 1259.9242 1.2462 0.0000 35327.1030 -52980.5816 309.5141 -88307.6846 -52796.7006 309.8202 -12228.4882 46.5250 456718.0285 20.5959 23.4628 SMD 2017600 -17.5199 -5.86507 -15.435 0 -0 221.274 PRESSURE: 2017600 -12064.1 -80.1255 328.541 -80.1255 -11508.3 227.637 333.755 221.765 -13072.4 GPRESSURE: 2017600 237.878 -73.9475 42.532 -64.8933 671.517 109.318 117.509 8.66546 -1038.97 PRESSAVG: 2017600 601.776 80.8956 244.729 80.8956 613.457 72.3062 244.665 61.6378 -1115.74 GPRESSAVG: 2017600 603.503 91.4348 246.191 86.9858 605.889 71.8791 240.838 54.0991 -1120.02 ENERGY: 2017600 6564.8291 12376.4421 5032.9678 247.9787 -113788.9123 1314.0975 1.0608 0.0000 35285.7253 -52965.8109 309.1516 -88251.5363 -52778.7663 309.8834 -12214.9232 -43.1932 455899.8161 33.1634 29.7893 SMD 2017700 -17.3542 -5.67311 -15.5833 0 -0 272.465 PRESSURE: 2017700 -11800.4 211.812 317.447 211.812 -11321.9 -399.312 325.747 -404.653 -12895.3 GPRESSURE: 2017700 591.404 23.6048 132.873 267.09 959.005 -428.423 33.3676 -200.37 -831.622 PRESSAVG: 2017700 474.298 37.1127 153.556 37.1127 570.652 -33.4669 162.138 -36.5694 -1107.56 GPRESSAVG: 2017700 486.388 28.7255 158.119 33.8582 565.216 -27.1381 164.151 -35.5189 -1114.84 ENERGY: 2017700 6437.5215 12259.8681 5067.2571 256.1279 -113814.9492 1526.8567 1.5617 0.0000 35293.6470 -52972.1091 309.2210 -88265.7561 -52791.2650 310.3776 -12005.8524 239.5957 455195.2501 -20.8701 -21.0798 SMD 2017800 -17.4239 -5.27776 -15.1119 0 -0 108.361 PRESSURE: 2017800 -11804.1 162.88 -197.52 162.88 -12064 -105.626 -188.547 -108.23 -13685.9 GPRESSURE: 2017800 542.856 126.217 -135.828 122.612 298.462 14.8574 -68.6777 39.6502 -1539.76 PRESSAVG: 2017800 505.089 155.063 144.114 155.063 572.711 69.6973 151.436 62.6956 -1110.46 GPRESSAVG: 2017800 502.193 155.366 147.109 154.136 574.698 55.9944 148.82 70.4129 -1105.52 ENERGY: 2017800 6530.8489 12386.7344 5042.4216 250.5067 -113316.6741 1054.9568 1.0503 0.0000 35122.5304 -52927.6251 307.7218 -88050.1555 -52744.3747 309.7794 -12517.9827 -232.8147 456180.1066 -10.8873 -9.5430 SMD 2017900 -17.073 -5.26762 -15.0647 0 -0 91.603 PRESSURE: 2017900 -11938 331.679 112.937 331.679 -11377.7 158.531 123.764 158.16 -13221.4 GPRESSURE: 2017900 418.579 310.307 97.5177 196.018 690.946 242.791 143.03 150.409 -998.788 PRESSAVG: 2017900 515.496 102.945 214.27 102.945 553.712 -20.1439 224.977 -21.9373 -1158.85 GPRESSAVG: 2017900 521.018 109.938 209.708 102.613 556.303 -11.3437 221.546 -30.5906 -1162.1 ENERGY: 2017900 6487.9319 12464.7263 5039.0971 248.5913 -113656.8738 1386.6644 1.4394 0.0000 35177.2947 -52851.1287 308.2016 -88028.4234 -52670.2712 309.4384 -12179.0480 36.9126 455760.1413 -29.8810 -28.2585 SMD 2018000 -17.0745 -4.82046 -15.448 0 -0 224.425 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2018000 -11908.1 5.7074 300.163 5.7074 -11393.8 238.318 299.609 240.978 -13066 GPRESSURE: 2018000 480.843 2.79973 437.211 -46.925 668.61 315.493 411.677 205.28 -890.365 PRESSAVG: 2018000 559.361 58.538 162.78 58.538 483.353 56.1326 167.397 56.566 -1052.9 GPRESSAVG: 2018000 552.814 53.2429 157.491 64.2833 488.584 47.0161 174.119 64.7537 -1045.81 TIMING: 2018000 CPU: 17402, 0.0229352/step Wall: 17402, 0.0229352/step, 33.3898 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2018000 6424.2966 12423.7159 5002.8867 249.0459 -113353.8397 1079.7668 0.5953 0.0000 35249.9535 -52923.5791 308.8382 -88173.5326 -52731.7344 309.6710 -12122.6399 86.3627 456515.7594 -3.3951 -1.4716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2018000 WRITING COORDINATES TO DCD FILE AT STEP 2018000 WRITING COORDINATES TO RESTART FILE AT STEP 2018000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2018000 FINISHED WRITING RESTART VELOCITIES SMD 2018100 -16.9365 -4.39898 -15.1994 0 -0 137.709 PRESSURE: 2018100 -12019.3 49.9576 -64.5985 49.9576 -11753.7 372.905 -64.2593 371.228 -13028.3 GPRESSURE: 2018100 343.067 327.557 -79.4669 224.053 541.676 449.831 -84.0049 295.681 -954.687 PRESSAVG: 2018100 494.644 -22.4899 238.885 -22.4899 552.742 97.8871 236.146 95.4543 -1096.27 GPRESSAVG: 2018100 486.416 -14.5238 241.261 -18.8197 550.249 106.434 231.67 94.1741 -1096.66 ENERGY: 2018100 6417.7499 12353.1638 4999.1491 235.6621 -113478.3303 1193.1473 0.7872 0.0000 35282.8851 -52995.7858 309.1267 -88278.6708 -52808.4534 309.1138 -12267.1012 -23.3147 455550.9535 -16.2957 -19.9968 SMD 2018200 -17.1878 -3.88089 -15.0456 0 -0 83.9304 PRESSURE: 2018200 -12099.1 -352.774 85.9531 -352.774 -11769.6 616.964 88.2137 619.737 -13230.2 GPRESSURE: 2018200 378.445 -163.776 -7.25381 -411.246 494.983 423.517 2.98713 409.249 -1376.08 PRESSAVG: 2018200 660.714 48.7353 134.719 48.7353 523.288 60.022 136.081 60.1076 -1144.54 GPRESSAVG: 2018200 664.226 36.5618 127.558 51.2821 521.157 54.7799 134.756 65.2723 -1144.61 ENERGY: 2018200 6387.2568 12371.5633 5028.2884 274.1664 -113731.8093 1280.6272 0.9918 0.0000 35438.1004 -52950.8151 310.4866 -88388.9154 -52754.7261 309.9778 -12366.2734 -167.5521 454091.4422 13.1542 13.5914 SMD 2018300 -17.1195 -3.72405 -14.8712 0 -0 22.9929 PRESSURE: 2018300 -11732.6 -293.44 308.539 -293.44 -11958.4 76.7625 316.452 73.1674 -13356.3 GPRESSURE: 2018300 783.565 -160.705 252.267 -290.243 357.497 -30.2479 282.255 -10.4479 -1171.97 PRESSAVG: 2018300 488.262 37.168 30.9163 37.168 643.39 8.71111 35.0774 13.7903 -1148.44 GPRESSAVG: 2018300 498.494 35.7885 31.9908 32.5944 651.719 10.6048 47.4241 7.03482 -1150.35 ENERGY: 2018300 6531.8712 12374.6233 5074.7067 252.9458 -113562.5488 1234.7587 0.9237 0.0000 35134.5184 -52958.2011 307.8268 -88092.7195 -52775.8191 309.8611 -12349.0950 -10.3017 454316.6402 -5.5964 -0.0445 SMD 2018400 -17.0257 -3.55533 -15.0363 0 -0 80.0131 PRESSURE: 2018400 -12071.2 196.304 404.344 196.304 -11490.9 -28.205 405.989 -26.6491 -13765.3 GPRESSURE: 2018400 302.793 84.532 312.22 39.7916 651.518 -88.784 420.381 6.18889 -1466.94 PRESSAVG: 2018400 649.283 -84.8938 79.6126 -84.8938 609.122 70.9774 86.7827 69.5605 -1183.46 GPRESSAVG: 2018400 635.757 -66.5004 85.1957 -91.5659 598.716 77.6856 80.0694 65.8364 -1177.31 ENERGY: 2018400 6426.9409 12350.6964 5097.8258 246.0654 -113760.3331 1180.1147 0.7066 0.0000 35552.9922 -52904.9912 311.4932 -88457.9833 -52714.4055 310.7616 -12442.4449 -170.8779 454253.1680 24.9832 19.0529 SMD 2018500 -16.9895 -3.8701 -15.197 0 -0 135.475 PRESSURE: 2018500 -11670.6 -17.5617 325.049 -17.5617 -12228.8 -366.678 333.499 -366.84 -13319.8 GPRESSURE: 2018500 550.331 -200.36 146.257 81.5982 188.232 -265.581 357.113 -349.25 -1041.07 PRESSAVG: 2018500 619.088 16.1235 145.275 16.1235 432.571 -10.3584 147.719 -11.5379 -1134.61 GPRESSAVG: 2018500 625.055 9.74861 145.497 12.9545 442.436 -13.6795 144.049 1.567 -1152.09 ENERGY: 2018500 6441.7313 12325.4405 5033.4892 243.0421 -113586.3422 1214.9013 1.4300 0.0000 35413.9193 -52912.3886 310.2747 -88326.3078 -52721.2906 310.6330 -12406.3994 -100.8370 454929.6078 -27.6498 -28.1987 SMD 2018600 -17.0055 -4.14647 -15.182 0 -0 129.926 PRESSURE: 2018600 -11562.1 109.581 163.181 109.581 -12142.4 252.877 171.493 259.634 -13006 GPRESSURE: 2018600 818.426 -2.75438 246.146 -122.856 297.461 123.565 181.64 197.423 -769.234 PRESSAVG: 2018600 599.955 64.6103 105.368 64.6102 320.124 -24.774 113.762 -22.4901 -1024.64 GPRESSAVG: 2018600 599.99 52.9407 103.077 64.1812 319.372 -39.6907 126.208 -32.0723 -1018.58 ENERGY: 2018600 6448.1945 12433.7533 5053.6420 218.7333 -113626.6743 1307.1679 1.7256 0.0000 35281.3433 -52882.1145 309.1132 -88163.4578 -52694.3813 310.3419 -12236.8419 115.5513 455418.0823 -34.8530 -33.0711 SMD 2018700 -17.1507 -4.25226 -15.4138 0 -0 210.12 PRESSURE: 2018700 -11655.1 250.362 372.053 250.362 -11353.2 3.41891 371.768 12.1573 -13303.2 GPRESSURE: 2018700 942.993 110.533 417.84 58.6366 835.607 35.0612 300.302 95.4697 -1166.89 PRESSAVG: 2018700 715.238 120.294 169.541 120.294 425.406 3.23794 174.204 11.9767 -1175.03 GPRESSAVG: 2018700 706.156 125.932 171.367 123.94 420.07 23.4415 148.243 14.1274 -1171.62 ENERGY: 2018700 6531.5014 12358.7043 5059.6230 229.5900 -113927.6251 1493.4481 1.1843 0.0000 35378.2113 -52875.3627 309.9619 -88253.5739 -52698.1760 310.4707 -12103.8453 203.9026 454392.7524 -11.4634 -15.1298 SMD 2018800 -17.0276 -4.28415 -15.153 0 -0 119.174 PRESSURE: 2018800 -11469.4 138.509 64.0331 138.509 -11907.6 -35.0878 56.545 -26.5762 -13059.2 GPRESSURE: 2018800 768.306 98.1057 38.2715 258.421 520.705 -157.028 147.451 -269.424 -1254.83 PRESSAVG: 2018800 602.087 55.2931 121.051 55.2931 586.279 -42.3967 116.008 -31.4865 -1120.08 GPRESSAVG: 2018800 612.251 51.2222 126.982 55.8967 587.795 -48.5564 127.633 -26.4386 -1125.26 ENERGY: 2018800 6299.6073 12333.4760 5048.3074 259.6062 -113567.2780 1187.7440 0.9610 0.0000 35574.7859 -52862.7903 311.6841 -88437.5762 -52667.3871 310.2524 -12145.4288 11.3935 454922.5858 22.7607 24.9297 SMD 2018900 -16.5728 -4.21034 -14.9354 0 -0 43.216 PRESSURE: 2018900 -11870.6 -156.659 -44.0198 -156.659 -11563.9 230.93 -42.2762 246.752 -12865.3 GPRESSURE: 2018900 607.1 -281.032 -148.424 -147.376 739.707 -106.099 127.951 -72.3256 -1036.49 PRESSAVG: 2018900 474.556 -11.8011 163.909 -11.8011 387.096 7.00638 161.947 22.6443 -919.836 GPRESSAVG: 2018900 470.47 -7.21901 157.203 -10.5024 384.175 -2.01801 164.593 22.2021 -914.168 ENERGY: 2018900 6415.2953 12279.1239 5046.6233 232.8645 -113616.1772 1399.0148 2.6874 0.0000 35400.7680 -52839.7999 310.1595 -88240.5679 -52648.6142 309.6111 -12099.9204 103.4385 455187.1431 -19.3946 -19.8410 SMD 2019000 -16.5327 -4.18858 -14.8874 0 -0 26.2021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2019000 -11610 321.104 -14.1171 321.104 -11238.4 -103.153 -15.5694 -95.0554 -12609.9 GPRESSURE: 2019000 672.946 227.135 7.59533 156.815 973.488 -177.642 24.4022 -188.617 -855.765 PRESSAVG: 2019000 540.076 -30.4977 15.8343 -30.4977 479.906 -14.6295 16.2077 -2.152 -1017.11 GPRESSAVG: 2019000 540.934 -36.279 14.5097 -24.0041 481.92 -8.32781 17.2016 5.34039 -1017.64 TIMING: 2019000 CPU: 17424.9, 0.0229117/step Wall: 17424.9, 0.0229117/step, 33.3492 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2019000 6385.9333 12325.1134 4984.1594 265.9654 -113802.0509 1628.4742 3.5680 0.0000 35446.0623 -52762.7749 310.5564 -88208.8372 -52573.9228 310.7240 -11819.4149 263.5562 455760.7369 0.9577 1.7382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2019000 WRITING COORDINATES TO DCD FILE AT STEP 2019000 WRITING COORDINATES TO RESTART FILE AT STEP 2019000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2019000 FINISHED WRITING RESTART VELOCITIES SMD 2019100 -16.5835 -4.09477 -14.9164 0 -0 35.9286 PRESSURE: 2019100 -11939.5 12.5706 56.3629 12.5706 -11921.8 -141.699 56.7836 -134.573 -12577.6 GPRESSURE: 2019100 643.658 -70.424 172.938 1.14198 322.379 -24.9829 83.744 -102.114 -842.076 PRESSAVG: 2019100 540.156 -14.976 132.107 -14.976 417.379 -24.517 132.251 -14.148 -1050.12 GPRESSAVG: 2019100 543.645 -11.1941 139.72 -16.3551 423.459 -15.9092 128.236 -16.2536 -1050.93 ENERGY: 2019100 6350.3502 12229.6304 5076.0687 221.5805 -113537.3256 1284.0957 4.0488 0.0000 35548.0623 -52823.4889 311.4500 -88371.5512 -52628.6789 310.5016 -12146.3014 41.3205 455496.6615 -30.8625 -27.9411 SMD 2019200 -16.8926 -3.89511 -15.3844 0 -0 198.149 PRESSURE: 2019200 -11637.2 33.9887 -66.4707 33.9887 -11906.3 -70.219 -69.1248 -63.7517 -12493.9 GPRESSURE: 2019200 483.35 78.4759 -123.412 16.4509 215.21 -48.3947 8.7568 -47.3533 -1005.48 PRESSAVG: 2019200 674.853 -62.4 19.7966 -62.4 478.657 -87.6256 17.878 -78.6283 -1066.89 GPRESSAVG: 2019200 665.677 -50.9085 12.5779 -59.1724 478.292 -93.1194 26.1966 -93.1222 -1064.35 ENERGY: 2019200 6383.5191 12245.5072 5092.5535 244.5547 -113548.0949 1315.8630 3.4434 0.0000 35427.9496 -52834.7044 310.3977 -88262.6540 -52637.3101 310.3520 -12012.4672 -102.3063 454855.6736 28.8717 26.5390 LDB: ============= START OF LOAD BALANCING ============== 17437.1 LDB: ============== END OF LOAD BALANCING =============== 17437.1 SMD 2019300 -16.8729 -3.79277 -15.237 0 -0 146.597 PRESSURE: 2019300 -10833.1 -409.552 -129.809 -409.552 -11568.3 337.922 -126.108 339.108 -12682.1 GPRESSURE: 2019300 1386.88 -349.022 -27.9358 -227.486 760.036 149.607 -105.497 176.434 -610.04 PRESSAVG: 2019300 740.324 -96.9122 109.242 -96.9122 422.635 18.2311 109.556 23.2833 -1080.88 GPRESSAVG: 2019300 738.514 -97.9436 105.215 -100.194 422.281 14.1687 100.978 24.6566 -1072.94 ENERGY: 2019300 6386.8544 12278.8225 5020.2836 226.5221 -113515.4147 1315.3970 4.3751 0.0000 35327.4330 -52955.7270 309.5170 -88283.1599 -52770.3822 309.7905 -11694.4847 512.2934 454597.6219 27.3597 29.2843 LDB: ============= START OF LOAD BALANCING ============== 17439.4 LDB: TIME 17439.4 LOAD: AVG 1.50979 MAX 1.56273 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22769 LDB: TIME 17439.4 LOAD: AVG 1.50979 MAX 1.56273 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22769 LDB: ============== END OF LOAD BALANCING =============== 17439.4 SMD 2019400 -16.6756 -3.84788 -15.2429 0 -0 148.293 PRESSURE: 2019400 -11875.5 -160.125 -242.82 -160.125 -12128.9 -150.676 -244.774 -149.487 -12917.7 GPRESSURE: 2019400 798.971 -146.111 -162.642 -93.4305 542.51 -177.618 -117.619 -187.567 -743.982 PRESSAVG: 2019400 694.954 -214.569 55.4765 -214.569 338.045 13.2754 55.5186 15.9938 -1088.23 GPRESSAVG: 2019400 697.573 -219.855 61.6557 -221.062 343.541 17.1643 56.1813 15.3173 -1095.72 ENERGY: 2019400 6416.3954 12247.9822 5072.6740 245.4229 -113574.0853 1325.5689 2.1075 0.0000 35312.9030 -52951.0315 309.3897 -88263.9344 -52760.0618 309.1597 -12307.3635 199.1665 455191.2231 -18.4087 -18.2013 SMD 2019500 -16.2983 -3.64231 -14.9842 0 -0 58.0908 PRESSURE: 2019500 -11983.6 -231.818 -122.585 -231.818 -12164.6 -384.652 -124.653 -383.028 -13423.8 GPRESSURE: 2019500 428.173 -135.67 -57.4826 -130.817 397.101 -348.418 -62.0831 -226.269 -1296.08 PRESSAVG: 2019500 698.228 -29.1498 119.649 -29.1498 473.906 0.47913 116.921 2.27569 -1102.3 GPRESSAVG: 2019500 702.739 -27.0352 117.591 -32.4301 475.945 3.10842 115.209 11.6067 -1108.92 ENERGY: 2019500 6417.9286 12383.3682 5008.9789 243.8754 -113279.3320 1026.1988 2.6900 0.0000 35305.0255 -52891.2666 309.3207 -88196.2920 -52702.2433 309.7385 -12524.0037 -156.9362 455546.8074 23.2771 23.2553 SMD 2019600 -15.8756 -3.66558 -14.813 0 0 -1.75037 PRESSURE: 2019600 -10774.6 13.7815 330.6 13.7815 -11882 192.29 323.099 180.371 -12710.5 GPRESSURE: 2019600 1328.43 157.349 243.322 -15.4969 496.966 -26.5027 128.345 52.966 -818.034 PRESSAVG: 2019600 871.251 -36.156 -41.8879 -36.156 419.834 5.42154 -44.3003 -0.547956 -1217.87 GPRESSAVG: 2019600 866.966 -33.7873 -40.1708 -25.241 411.919 4.7647 -40.3446 -7.63762 -1214.45 ENERGY: 2019600 6432.8937 12299.6763 5065.9231 226.1174 -113378.8101 1178.3180 2.2152 0.0000 35350.7579 -52822.9084 309.7214 -88173.6663 -52641.2039 309.8845 -11789.0100 335.7879 454645.7452 24.4061 21.4780 SMD 2019700 -16.1565 -3.48703 -14.9861 0 -0 58.0489 PRESSURE: 2019700 -11601.8 95.5296 36.0875 95.5296 -12373.3 165.43 28.0197 154.246 -13350.2 GPRESSURE: 2019700 625.664 119.913 86.6083 98.3933 215.774 8.20017 58.5226 -109.264 -1388.27 PRESSAVG: 2019700 772.278 68.417 101.867 68.417 284.853 128.366 93.6468 118.936 -1158.55 GPRESSAVG: 2019700 775.059 70.8179 94.0582 70.8292 292.789 121.921 101.967 124.884 -1162.16 ENERGY: 2019700 6526.4083 12287.1960 5061.5193 257.0303 -113271.4796 1065.4166 3.4273 0.0000 35227.3472 -52843.1346 308.6401 -88070.4818 -52659.2241 309.9519 -12441.7611 -182.2776 454560.9060 -33.8071 -31.4390 SMD 2019800 -16.2064 -3.60382 -14.8283 0 -0 2.8667 PRESSURE: 2019800 -11122.5 -330.026 -25.1074 -330.026 -11799.1 52.9725 -32.1403 45.4466 -13563.8 GPRESSURE: 2019800 745.527 -243.049 -75.0194 -101.293 717.729 -168.504 -135.395 -121.609 -1412.09 PRESSAVG: 2019800 739.995 73.5211 4.34953 73.5211 432.978 121.149 -3.69705 111.104 -1173.82 GPRESSAVG: 2019800 735.857 52.1378 11.9718 63.242 431.083 114.656 -17.9392 111.042 -1171.95 ENERGY: 2019800 6342.8538 12333.3086 5079.7480 240.0375 -113353.2830 1106.1331 3.6509 0.0000 35290.7009 -52956.8502 309.1952 -88247.5511 -52770.3513 309.3336 -12161.7998 17.0554 454592.8623 -0.2828 -1.6682 SMD 2019900 -16.2435 -3.60733 -15.3183 0 -0 172.767 PRESSURE: 2019900 -11057.2 118.015 126.102 118.015 -12355.8 -60.7823 119.566 -67.9009 -13371.6 GPRESSURE: 2019900 982.334 103.328 -39.8354 161.803 167.203 -34.7003 80.4911 69.7843 -1347.38 PRESSAVG: 2019900 795.756 8.18912 76.0232 8.18912 452.831 98.7444 68.6502 88.4592 -1206.32 GPRESSAVG: 2019900 794.313 14.9489 76.6006 3.65072 445.839 112.804 73.8967 91.644 -1209.24 ENERGY: 2019900 6396.5726 12286.5526 5090.9442 243.4475 -113097.5618 1018.3289 2.7038 0.0000 35111.8555 -52947.1567 307.6282 -88059.0122 -52758.6888 308.8909 -12261.5004 -65.9467 454272.3879 14.0904 10.3028 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2020000 -16.0458 -4.31865 -15.2481 0 -0 148.008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2020000 -10930.7 -122.457 -3.71393 -122.457 -11426.3 486.938 3.42836 475.002 -13156.8 GPRESSURE: 2020000 1194.46 58.434 69.4724 -95.7826 842.116 319.344 -67.6659 157.382 -939.118 PRESSAVG: 2020000 751.644 2.83963 -42.7477 2.83963 496.184 63.3525 -42.0983 53.4247 -1290.12 GPRESSAVG: 2020000 761.086 6.45266 -48.8584 8.09029 490.949 54.7078 -38.1251 51.4725 -1290.15 TIMING: 2020000 CPU: 17447.8, 0.0229574/step Wall: 17447.8, 0.0229574/step, 33.4094 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020000 6364.8393 12258.3986 5064.0458 250.0677 -113736.2076 1396.9262 2.6588 0.0000 35363.7738 -53035.4975 309.8354 -88399.2712 -52847.9795 309.4559 -11837.9409 365.8193 453973.0495 -14.0964 -12.7048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2020000 WRITING COORDINATES TO DCD FILE AT STEP 2020000 WRITING COORDINATES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART VELOCITIES SMD 2020100 -16.5267 -4.13291 -14.8644 0 -0 14.3656 PRESSURE: 2020100 -10995.8 -351.925 144.666 -351.925 -12010.1 25.1288 144.264 10.4908 -14091.6 GPRESSURE: 2020100 600.725 -185.669 359.476 -113.53 54.6001 -61.1969 204.901 -253.103 -1998.97 PRESSAVG: 2020100 818.274 24.47 21.6676 24.47 477.942 110.429 28.2705 98.6754 -1202.57 GPRESSAVG: 2020100 808.635 24.5603 26.3031 23.3732 483.962 113.739 27.8206 90.1947 -1195.59 ENERGY: 2020100 6311.7922 12261.3167 5054.1211 245.0730 -113124.6795 1009.4509 1.9908 0.0000 35192.6873 -53048.2476 308.3364 -88240.9349 -52854.7476 310.1276 -12365.8281 -447.8812 455396.6350 31.2149 32.3346 SMD 2020200 -16.4573 -4.09736 -14.7916 0 0 -11.2456 PRESSURE: 2020200 -11381.9 -40.463 -47.0692 -40.463 -11881.7 488.367 -34.9966 483.785 -13075.7 GPRESSURE: 2020200 801.002 -137.201 84.0873 -56.6349 324.386 129.527 65.8934 278.192 -1128.32 PRESSAVG: 2020200 736.822 -63.6137 103.336 -63.6137 459.991 161.445 106.921 153.249 -1128.85 GPRESSAVG: 2020200 740.233 -64.2918 98.4085 -71.164 459.225 162.33 103.218 155.407 -1130.37 ENERGY: 2020200 6320.1773 12239.9597 5042.4883 242.7181 -113446.1322 1112.1529 1.8024 0.0000 35383.4333 -53103.4002 310.0076 -88486.8335 -52910.8597 308.9794 -12113.1053 -0.9783 455319.5197 22.6555 23.0305 SMD 2020300 -16.1851 -3.84401 -15.1869 0 -0 125.715 PRESSURE: 2020300 -11597.7 40.691 210.225 40.691 -11622.5 228.332 216.48 225.923 -13388.6 GPRESSURE: 2020300 501.416 -138.061 109.666 -4.21971 369.854 20.3148 193.719 154.141 -1300.93 PRESSAVG: 2020300 870.286 -102.372 55.5212 -102.372 397.953 130.064 64.3776 125.167 -1267.23 GPRESSAVG: 2020300 874.483 -103.604 46.0391 -97.2384 392.814 131.28 73.1057 140.819 -1264.19 ENERGY: 2020300 6345.9982 12284.9545 4964.8756 244.8112 -113282.9058 1125.1075 1.2056 0.0000 35175.6313 -53140.3219 308.1870 -88315.9532 -52953.2680 309.0291 -12202.9005 -143.2211 454699.5684 0.3361 1.0357 SMD 2020400 -15.9779 -3.51203 -15.0186 0 -0 66.8966 PRESSURE: 2020400 -11135.2 19.8769 -25.0312 19.8769 -11633.5 200.868 -16.7913 197.383 -13231 GPRESSURE: 2020400 743.941 -94.4686 53.9017 -82.797 773.327 219.327 29.8653 166.534 -1086.84 PRESSAVG: 2020400 719.421 -88.3646 97.6902 -88.3646 409.767 138.283 103.143 137.089 -1116.28 GPRESSAVG: 2020400 716.092 -80.619 111.28 -84.6266 416.172 132.087 84.8078 127.631 -1117.49 ENERGY: 2020400 6319.2098 12267.8446 5046.0361 279.5802 -113628.4034 1286.0535 1.4317 0.0000 35257.7930 -53170.4545 308.9069 -88428.2475 -52984.8278 309.0496 -11999.9134 143.4770 453800.6311 4.3021 4.9261 SMD 2020500 -15.8417 -3.61854 -14.7961 0 0 -10.7251 PRESSURE: 2020500 -10968.4 -119.55 -63.7565 -119.55 -11997.9 54.3161 -63.7072 41.2186 -13168 GPRESSURE: 2020500 1231.54 -140.207 -40.6309 63.2964 349.635 36.8074 63.6563 112.275 -647.782 PRESSAVG: 2020500 710.437 -1.25031 199.274 -1.25031 354.008 171.097 203.184 164.303 -1059.38 GPRESSAVG: 2020500 709.487 0.110825 201.953 -2.6222 365.907 180.415 200.457 160.187 -1059.74 ENERGY: 2020500 6264.0394 12200.2493 5103.7178 248.6944 -113697.6182 1215.6759 3.3948 0.0000 35499.1631 -53162.6834 311.0216 -88661.8466 -52972.4087 309.5058 -12044.7518 311.1300 453736.5948 1.6885 5.2185 SMD 2020600 -16.1997 -4.1716 -14.7764 0 0 -17.9198 PRESSURE: 2020600 -11184.1 -37.4869 129.013 -37.4869 -12220.7 -149.752 129.506 -158.134 -13211.6 GPRESSURE: 2020600 1091.75 -239.258 99.8254 -266.145 98.984 3.12934 -63.4101 -88.6314 -952.431 PRESSAVG: 2020600 808.094 -0.039317 90.0734 -0.039317 384.2 -32.6931 92.8725 -44.2389 -1201.94 GPRESSAVG: 2020600 807.781 -6.09636 86.2021 2.46443 376.368 -33.9734 107.624 -41.6611 -1199.86 ENERGY: 2020600 6353.5493 12164.0420 5082.4700 241.1894 -113701.8385 1267.5926 4.1348 0.0000 35384.8758 -53203.9847 310.0203 -88588.8605 -53019.4749 309.0892 -12205.4624 79.4346 454307.1692 -3.2148 -5.2359 SMD 2020700 -16.3777 -3.97565 -14.6851 0 0 -49.988 PRESSURE: 2020700 -11389.9 -44.7238 -64.773 -44.7238 -12203.5 191.832 -55.8239 200.005 -13826.5 GPRESSURE: 2020700 747.399 -49.394 24.2773 -46.728 342.12 -19.9857 -33.8689 48.0791 -1396.2 PRESSAVG: 2020700 843.627 -7.13794 70.8992 -7.13794 356.47 -22.1215 73.3373 -23.3558 -1193.92 GPRESSAVG: 2020700 849.278 -5.21583 74.02 5.06946 351.518 -22.0735 75.8682 -17.6833 -1190.15 ENERGY: 2020700 6383.0302 12273.0399 5069.4609 254.8656 -113590.3369 1139.8647 2.9079 0.0000 35270.1077 -53197.0600 309.0147 -88467.1677 -53005.6144 308.8488 -12473.2816 -102.2273 455169.1148 2.0574 3.5478 SMD 2020800 -16.0104 -3.61365 -15.0179 0 -0 65.2684 PRESSURE: 2020800 -10776 -139.14 115.92 -139.14 -11975 467.266 127.58 479.892 -13645.8 GPRESSURE: 2020800 1269.84 -49.4342 181.185 -171.516 467.348 124.722 35.0923 268.94 -1354.69 PRESSAVG: 2020800 849.745 -28.1495 148.341 -28.1495 359.593 -31.7529 160.278 -19.4285 -1216.82 GPRESSAVG: 2020800 843.583 -24.0069 146.164 -43.5528 358.077 -24.7442 156.521 -29.26 -1217.22 ENERGY: 2020800 6371.7636 12206.9176 5031.6537 263.5423 -113571.8711 1341.3903 1.6110 0.0000 35196.1415 -53158.8510 308.3667 -88354.9925 -52974.3865 309.4268 -12132.2645 127.5015 454672.2906 -2.4957 -5.1860 SMD 2020900 -15.9712 -3.32575 -15.1563 0 -0 113.019 PRESSURE: 2020900 -11544.9 -349.668 100.249 -349.668 -11856.6 -66.6293 108.871 -62.8972 -13414.2 GPRESSURE: 2020900 843.883 -124.168 9.02095 -142.046 528.972 -306.636 -4.66608 -201.448 -1191.37 PRESSAVG: 2020900 893.528 -39.0669 38.3422 -39.0669 435.823 6.01077 48.5181 13.8019 -1279.24 GPRESSAVG: 2020900 888.188 -47.0675 37.3566 -32.8364 439.186 3.56245 39.8182 19.0896 -1285.63 ENERGY: 2020900 6295.6965 12266.1728 5109.6354 265.7131 -113577.0501 1320.8263 1.4282 0.0000 35263.6945 -53053.8834 308.9586 -88317.5779 -52866.4816 309.0696 -12271.9282 60.4961 454865.9539 16.7030 13.9140 SMD 2021000 -15.7601 -3.73995 -14.808 0 0 -8.32641 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2021000 -11074.7 -407.723 -168.081 -407.723 -11790.4 -242.607 -159.808 -239.95 -13467.2 GPRESSURE: 2021000 1143.69 -249.277 -274.313 -118.295 657.734 -122.396 -72.4366 -41.1136 -1111.91 PRESSAVG: 2021000 786.688 -62.9142 146.896 -62.9142 404.955 46.5167 154.572 50.0369 -1337.37 GPRESSAVG: 2021000 786.312 -53.8219 143.378 -70.151 403.72 51.8761 159.187 49.3555 -1333.4 TIMING: 2021000 CPU: 17470.7, 0.0228772/step Wall: 17470.7, 0.0228772/step, 33.2863 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2021000 6394.5264 12315.4617 4994.9309 249.0939 -113476.3522 1250.5862 2.2006 0.0000 35324.6131 -52944.9393 309.4923 -88269.5524 -52762.3054 309.4804 -12110.7636 229.8360 454942.7931 -48.5758 -47.7888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2021000 WRITING COORDINATES TO DCD FILE AT STEP 2021000 WRITING COORDINATES TO RESTART FILE AT STEP 2021000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2021000 FINISHED WRITING RESTART VELOCITIES SMD 2021100 -16.2327 -4.06153 -14.6023 0 0 -80.135 PRESSURE: 2021100 -11653.9 60.0639 473.362 60.0639 -11475.4 279.354 480.674 290.411 -13429.7 GPRESSURE: 2021100 532.236 -12.5043 372.723 61.5989 670.314 275.19 351.619 281.426 -1448.79 PRESSAVG: 2021100 702.499 96.3613 172.802 96.3613 454.854 -2.48039 179.08 2.18333 -1137.04 GPRESSAVG: 2021100 707.541 87.6743 169.027 97.2274 454.595 -13.5175 191.797 4.2855 -1143.88 ENERGY: 2021100 6467.7358 12243.6736 5058.1456 249.5894 -113356.0115 1147.0491 3.7414 0.0000 35208.5126 -52977.5640 308.4751 -88186.0766 -52793.5293 309.3395 -12186.3464 -82.0793 455263.8911 6.7696 6.0842 SMD 2021200 -16.3315 -4.52957 -14.6028 0 0 -80.3088 PRESSURE: 2021200 -11608.3 -106.068 249.371 -106.068 -11843.8 -122.994 253.689 -105.223 -13262.1 GPRESSURE: 2021200 502.007 46.4777 210.946 71.3723 639.418 -33.2715 232.172 -79.8544 -1257.9 PRESSAVG: 2021200 730.776 25.2059 154.783 25.2059 522.871 11.2286 158.629 25.5808 -1104.6 GPRESSAVG: 2021200 727.554 31.9493 160.676 14.6428 528.95 13.4412 150.467 23.2779 -1107.67 ENERGY: 2021200 6309.9445 12360.5556 4983.1346 246.2795 -113648.2130 1328.9499 2.6668 0.0000 35345.1399 -53071.5421 309.6721 -88416.6820 -52878.7603 309.1442 -12238.0518 -38.8261 454258.1816 49.6814 49.6099 SMD 2021300 -16.2115 -4.94179 -14.8584 0 -0 8.12156 PRESSURE: 2021300 -10955.4 -9.16126 170.672 -9.16126 -11238.7 179.961 175.793 186.161 -13270.7 GPRESSURE: 2021300 1281.27 130.54 26.1535 -111.867 1072.04 53.0614 127.088 40.5556 -1056.24 PRESSAVG: 2021300 576.926 44.6186 115.852 44.6186 571.127 17.2495 121.296 30.7859 -1259.65 GPRESSAVG: 2021300 577.373 49.3148 109.595 57.9826 559.454 7.76498 121.812 32.6378 -1250.18 ENERGY: 2021300 6361.7984 12349.6528 5042.1152 241.8954 -113769.2667 1339.7581 1.8547 0.0000 35303.5905 -53128.6016 309.3081 -88432.1921 -52947.3648 309.6318 -11821.6271 432.3567 452541.5795 -37.1990 -37.7837 SMD 2021400 -16.8373 -4.28873 -14.8058 0 0 -10.4851 PRESSURE: 2021400 -11178.6 42.4261 108.04 42.4261 -11977.6 167.678 110.723 179.158 -13701.4 GPRESSURE: 2021400 797.712 44.2292 264.701 -66.8218 370.082 211.106 71.4768 77.2511 -1491.61 PRESSAVG: 2021400 881.42 25.6808 49.1653 25.6808 484.832 53.4327 51.0126 60.7634 -1384.69 GPRESSAVG: 2021400 882.553 17.7291 50.4328 27.0099 493.31 64.9783 44.7856 61.3706 -1389.25 ENERGY: 2021400 6351.8540 12272.8068 5017.1798 242.2962 -113620.5385 1195.3362 1.4757 0.0000 35417.0445 -53122.5453 310.3021 -88539.5897 -52936.9438 309.8365 -12285.8612 -107.9376 453018.0526 -6.1458 -4.4612 SMD 2021500 -16.608 -4.03658 -15.0391 0 -0 70.2011 PRESSURE: 2021500 -11408.7 176.029 -78.8471 176.029 -12079.8 278.815 -73.7739 294.574 -13215.6 GPRESSURE: 2021500 762.39 -105.598 63.8819 36.016 402.343 147.391 29.7064 71.7083 -972.037 PRESSAVG: 2021500 722.099 5.03468 83.6948 5.03468 461.319 66.9394 84.9991 80.6304 -1176.65 GPRESSAVG: 2021500 727.508 17.0634 88.7057 7.93957 461.581 66.0275 80.5937 72.8163 -1176.39 ENERGY: 2021500 6401.0545 12326.6887 5005.1175 236.2772 -113393.0158 1063.1881 1.8461 0.0000 35286.9754 -53071.8682 309.1625 -88358.8436 -52883.0717 309.1300 -12234.7092 64.2320 453278.0771 2.2574 4.2327 SMD 2021600 -16.3032 -4.04898 -15.0772 0 -0 83.0849 PRESSURE: 2021600 -11615.2 -147.307 35.8742 -147.307 -12019.7 152.199 39.6033 165.214 -13613.1 GPRESSURE: 2021600 883.141 -276.447 16.1718 -117.922 492.586 3.52971 51.5548 266.059 -1297.69 PRESSAVG: 2021600 788.468 34.0244 -70.6812 34.0244 494.659 -4.61679 -68.6045 10.1947 -1327.46 GPRESSAVG: 2021600 782.914 17.2071 -75.3068 36.3665 494.234 -9.95521 -60.998 13.6949 -1327.92 ENERGY: 2021600 6402.2063 12251.4595 4970.4147 246.2106 -113597.4423 1170.8048 2.4411 0.0000 35545.3960 -53008.5093 311.4267 -88553.9053 -52810.9840 309.8118 -12415.9943 26.0130 453930.4302 -14.7772 -16.9239 SMD 2021700 -16.3574 -3.54764 -14.7523 0 0 -30.1233 PRESSURE: 2021700 -11595.3 -62.304 119.764 -62.304 -11925 -181.912 123.008 -166.583 -13468 GPRESSURE: 2021700 708.828 44.9887 -123.959 -3.52493 534.007 -159.212 -125.008 -238.18 -1342.16 PRESSAVG: 2021700 731.101 -8.56715 111.155 -8.56715 618.071 -67.5884 114.314 -49.358 -1292.65 GPRESSAVG: 2021700 726.261 3.88497 112.637 -13.6799 609.892 -57.7057 118.545 -56.3344 -1289.31 ENERGY: 2021700 6376.3378 12317.8984 4979.5415 248.7678 -113430.8595 1175.2418 3.2688 0.0000 35327.6751 -53002.1283 309.5191 -88329.8034 -52812.3724 309.7589 -12329.4289 -33.1079 453905.8524 18.8390 15.6151 SMD 2021800 -16.5966 -3.0047 -14.5952 0 0 -85.0556 PRESSURE: 2021800 -11354.9 -2.06653 446.593 -2.06653 -12133.6 -23.9113 445.426 -15.9456 -13674.2 GPRESSURE: 2021800 1011.82 39.18 103.994 -78.1242 673.222 -324.28 70.7864 -23.1631 -1324.07 PRESSAVG: 2021800 754.6 103.246 43.1309 103.246 517.827 -31.9113 44.8941 -18.7137 -1233.54 GPRESSAVG: 2021800 754.601 103.347 44.032 93.7016 529.602 -43.4081 32.244 -12.1127 -1235.5 ENERGY: 2021800 6377.9718 12387.1876 5059.1826 257.2505 -114085.8930 1478.5245 3.3953 0.0000 35549.7197 -52972.6609 311.4645 -88522.3806 -52780.1525 310.7684 -12387.5806 120.3227 453057.5673 12.9634 16.2335 SMD 2021900 -16.4432 -2.8608 -14.9683 0 -0 44.2374 PRESSURE: 2021900 -11575.8 -202.872 283.586 -202.872 -12208.5 -192.952 277.839 -179.09 -14500.4 GPRESSURE: 2021900 409.359 -110.534 241.091 -78.2502 176.212 -333.799 124.07 -154.202 -1872.38 PRESSAVG: 2021900 694.603 -1.70052 -43.6648 -1.70052 626.046 -59.5947 -45.8576 -48.4172 -1334.15 GPRESSAVG: 2021900 695.194 -8.68479 -42.5233 3.17188 618.251 -65.0937 -37.3593 -33.6221 -1335.78 ENERGY: 2021900 6441.6713 12202.9482 5044.6348 258.4033 -113373.0035 1037.4700 2.7604 0.0000 35365.5167 -53019.5988 309.8507 -88385.1155 -52837.2627 310.9972 -12761.5456 -428.9350 454532.3452 -4.4995 -7.4465 SMD 2022000 -16.4604 -3.18756 -15.0221 0 -0 62.5681 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2022000 -11593.3 -192.411 94.6568 -192.411 -11991.1 13.6972 92.5886 25.3654 -13910.7 GPRESSURE: 2022000 654.475 36.0998 60.2115 -4.77998 100.764 -66.076 4.90914 -68.2681 -1646.6 PRESSAVG: 2022000 768.337 -86.2355 9.10592 -86.2355 572.391 -13.9915 1.03851 -1.70841 -1230.29 GPRESSAVG: 2022000 768.269 -82.8504 10.8422 -80.3983 568.189 -13.2607 11.1333 -4.86143 -1237.18 TIMING: 2022000 CPU: 17493.6, 0.0228868/step Wall: 17493.6, 0.0228868/step, 33.2939 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2022000 6426.1235 12269.9070 5072.2734 237.7960 -113389.0834 994.7611 2.4217 0.0000 35406.4152 -52979.3855 310.2090 -88385.8007 -52793.9020 310.5015 -12498.3587 -297.1214 455261.7672 36.8119 33.0928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2022000 WRITING COORDINATES TO DCD FILE AT STEP 2022000 WRITING COORDINATES TO RESTART FILE AT STEP 2022000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2022000 FINISHED WRITING RESTART VELOCITIES SMD 2022100 -16.4393 -3.46226 -14.7246 0 0 -41.1289 PRESSURE: 2022100 -11566.6 -79.636 237.048 -79.636 -11475.3 -100.178 239.398 -90.7112 -13207 GPRESSURE: 2022100 761.063 -59.4388 213.786 42.6342 668.66 -206.682 138.253 48.4896 -1289.08 PRESSAVG: 2022100 766.324 28.6854 91.7177 28.6854 474.676 -77.9068 93.1937 -66.8468 -1358.94 GPRESSAVG: 2022100 763.981 13.5159 92.7393 25.332 471.993 -72.053 89.2607 -72.5307 -1357.54 ENERGY: 2022100 6469.4992 12304.2702 5073.9171 240.7952 -113681.2397 1293.2407 2.9121 0.0000 35314.4236 -52982.1815 309.4030 -88296.6052 -52794.8986 309.6670 -12082.9595 46.8824 455691.2435 -39.3124 -40.5218 SMD 2022200 -16.6338 -3.57102 -14.5816 0 0 -91.1531 PRESSURE: 2022200 -11243.9 -102.842 5.64976 -102.842 -11646.3 197.956 14.3295 197.139 -13179.3 GPRESSURE: 2022200 532.794 -131.103 1.12879 135.056 333.106 29.8247 19.1987 62.8212 -1604.47 PRESSAVG: 2022200 721.65 -6.4391 152.229 -6.4391 559.162 -8.70086 157.394 -1.36146 -1273.12 GPRESSAVG: 2022200 728.376 -2.23919 152.926 -4.1538 558.439 -11.0741 146.697 -7.30705 -1271.77 ENERGY: 2022200 6382.0735 12227.1995 5037.7859 251.8471 -113132.7191 1017.4085 2.0150 0.0000 35331.7623 -52882.6273 309.5549 -88214.3896 -52695.1717 310.0942 -12023.1495 -246.1890 455703.8477 2.5649 5.0158 SMD 2022300 -16.4987 -3.84166 -15.2233 0 -0 131.423 PRESSURE: 2022300 -11155.2 249.158 242.515 249.158 -11546.4 -625.29 243.068 -619.921 -13235.1 GPRESSURE: 2022300 731.68 224.703 151.077 79.0564 677.822 -487.736 88.2175 -505.861 -1379.43 PRESSAVG: 2022300 748.417 15.5656 154.626 15.5656 524.329 -122.082 157.244 -118.962 -1187.43 GPRESSAVG: 2022300 748.303 23.7287 158.005 16.657 538.535 -122.282 153.604 -116.773 -1182.03 ENERGY: 2022300 6386.8249 12321.2661 5031.5197 242.4764 -113592.3621 1211.1551 0.9900 0.0000 35443.4125 -52954.7175 310.5331 -88398.1300 -52769.5893 309.9509 -11978.9098 10.0242 454956.7376 28.4397 34.9358 SMD 2022400 -16.5151 -4.08958 -15.1505 0 -0 105.796 PRESSURE: 2022400 -11886.2 65.8278 -48.8679 65.8278 -11015.3 95.2886 -44.2356 90.4357 -12826.2 GPRESSURE: 2022400 621.899 -36.315 105.888 -147.2 904.475 16.5191 -36.4801 127.455 -785.441 PRESSAVG: 2022400 663.097 28.7038 140.941 28.7038 653.298 -55.8943 142.615 -57.1407 -1252.01 GPRESSAVG: 2022400 675.521 27.1711 134.598 27.1339 642.012 -42.0767 145.885 -53.7401 -1247.13 ENERGY: 2022400 6271.9851 12217.6984 5015.5579 229.4165 -113497.4398 1356.8365 0.8576 0.0000 35387.2702 -53017.8175 310.0413 -88405.0877 -52828.4344 310.6307 -11909.2359 246.9775 453379.6450 21.4620 23.4678 SMD 2022500 -16.941 -4.47691 -14.7892 0 0 -20.0902 PRESSURE: 2022500 -11588.3 187.271 408.334 187.271 -11464.5 358.137 416.308 354.169 -13217.5 GPRESSURE: 2022500 781.117 234.772 353.839 181.807 748.036 228.058 79.8908 333.999 -873.907 PRESSAVG: 2022500 596.638 -33.3653 33.7094 -33.3653 626.812 -101.075 39.3643 -105.041 -1225.47 GPRESSAVG: 2022500 587.305 -32.2884 22.7453 -35.8349 636.234 -111.427 52.1264 -103.495 -1238.36 ENERGY: 2022500 6514.3499 12378.8281 5039.6483 234.7684 -113570.5542 1133.5607 1.7465 0.0000 35107.5457 -53160.1066 307.5905 -88267.6524 -52977.5088 309.5530 -12090.1136 218.4153 454108.4957 -0.6736 -4.9417 SMD 2022600 -17.3267 -4.5014 -14.5327 0 0 -109.54 PRESSURE: 2022600 -12127.5 6.68727 209.481 6.68727 -11983.8 -184.615 217.087 -176.985 -13933.2 GPRESSURE: 2022600 517.522 69.1852 98.8169 -9.80881 532.826 105.958 264.636 -40.6336 -1385.7 PRESSAVG: 2022600 628.506 34.8195 36.9206 34.8195 619.572 1.78702 45.2821 5.58548 -1265.79 GPRESSAVG: 2022600 627.305 41.4645 45.7691 36.0285 615.957 -1.17796 37.7907 -0.314315 -1255.34 ENERGY: 2022600 6563.4423 12188.0823 5013.1736 237.1749 -113540.5285 1189.5365 0.7373 0.0000 35189.4639 -53158.9177 308.3082 -88348.3817 -52970.9299 309.0335 -12681.4760 -111.7841 454648.1068 -5.9034 -4.0276 SMD 2022700 -17.0989 -4.59522 -14.7778 0 0 -24.7231 PRESSURE: 2022700 -11632.5 18.3687 195.612 18.3687 -11791.8 -103.974 198.808 -103.344 -13823.3 GPRESSURE: 2022700 705.053 -28.1339 -137.397 57.1318 746.04 -23.5324 22.0708 -35.5181 -1582.38 PRESSAVG: 2022700 669.129 15.3146 173.421 15.3146 624.028 -87.3964 177.147 -83.7741 -1351.4 GPRESSAVG: 2022700 668.842 13.6308 166.633 17.9208 622.92 -90.2004 177.557 -72.5213 -1358.3 ENERGY: 2022700 6427.2205 12406.0698 4982.6514 224.6925 -113897.8415 1431.3481 0.7825 0.0000 35296.6360 -53128.4409 309.2472 -88425.0768 -52941.8577 309.0223 -12415.8680 -43.7627 454523.3586 -19.4148 -22.1781 SMD 2022800 -16.4788 -4.41403 -15.2414 0 -0 135.956 PRESSURE: 2022800 -11866.4 260.542 336.093 260.542 -11535.1 14.8317 337.179 23.4922 -13987.4 GPRESSURE: 2022800 497.097 250.935 123.362 162.629 592.44 48.2271 310.302 267.56 -1585.54 PRESSAVG: 2022800 781.847 50.6871 74.6774 50.6871 624.035 -46.5477 78.2087 -42.1088 -1365.35 GPRESSAVG: 2022800 782.291 52.1373 83.9207 52.9032 620.95 -40.468 88.4398 -56.2412 -1363.43 ENERGY: 2022800 6451.7164 12313.8034 4982.2238 234.0459 -113503.9201 1228.4494 0.6838 0.0000 35203.1312 -53089.8663 308.4279 -88292.9975 -52906.1364 309.4008 -12462.9607 -165.3344 454290.5061 13.5093 13.2698 SMD 2022900 -16.6064 -3.85843 -15.0573 0 -0 71.6728 PRESSURE: 2022900 -11113.7 205.726 229.502 205.726 -11537.7 -309.84 227.879 -303.779 -13250.9 GPRESSURE: 2022900 1202.08 300.203 199.561 108.251 761.333 -204.706 41.7606 23.4475 -928.94 PRESSAVG: 2022900 702.887 93.953 -15.9407 93.953 557.497 -39.9455 -14.3884 -37.2366 -1384.46 GPRESSAVG: 2022900 701.18 89.2081 -13.0667 86.5184 559.51 -33.7415 -35.9479 -30.7625 -1380.05 ENERGY: 2022900 6407.7944 12296.9155 4985.9024 241.8516 -113762.7843 1371.3176 1.1003 0.0000 35349.9453 -53107.9571 309.7142 -88457.9024 -52919.2009 309.7620 -11967.4095 344.8249 453064.8335 -41.3589 -39.7862 SMD 2023000 -16.4992 -3.56726 -14.5699 0 0 -98.0093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2023000 -12377.3 -258.443 407.481 -258.443 -11870.5 -91.6651 407.143 -85.0439 -13818.4 GPRESSURE: 2023000 132.424 -193.406 192.326 -107.611 174.902 -181.224 224.056 123.344 -1794.61 PRESSAVG: 2023000 828.782 102.575 59.3766 102.575 576.771 -66.8844 57.1997 -61.1849 -1289.68 GPRESSAVG: 2023000 829.145 100.259 52.6417 98.641 581.203 -65.7592 62.9015 -61.9043 -1297.79 TIMING: 2023000 CPU: 17516.6, 0.0229894/step Wall: 17516.6, 0.0229894/step, 33.4369 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2023000 6414.9055 12263.3188 5022.4064 275.2244 -113405.0825 888.3631 1.0928 0.0000 35482.8907 -53056.8810 310.8790 -88539.7716 -52868.3987 310.6040 -12688.7408 -495.7611 454233.2406 38.6241 37.5181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2023000 WRITING COORDINATES TO DCD FILE AT STEP 2023000 WRITING COORDINATES TO RESTART FILE AT STEP 2023000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2023000 FINISHED WRITING RESTART VELOCITIES SMD 2023100 -15.8927 -3.99993 -14.938 0 -0 29.514 PRESSURE: 2023100 -11128.8 204.856 -125.983 204.856 -11733.8 326.698 -119.906 336.436 -13652.2 GPRESSURE: 2023100 1171.86 230.675 -105.188 278.788 737.417 140.352 -46.5588 60.2386 -1374.05 PRESSAVG: 2023100 727.058 38.5393 91.0733 38.5393 520.637 -66.0434 94.9656 -55.4506 -1322.7 GPRESSAVG: 2023100 727.478 31.257 84.8616 41.7128 523.472 -78.7087 101.795 -56.9314 -1325 ENERGY: 2023100 6464.4570 12259.0308 5007.4041 231.9446 -113733.0329 1296.1036 1.0232 0.0000 35301.6944 -53171.3752 309.2915 -88473.0696 -52990.4131 309.8658 -12171.6094 178.4083 453453.7853 -25.0025 -24.6846 SMD 2023200 -15.6738 -4.05606 -15.1108 0 -0 89.2165 PRESSURE: 2023200 -11050.2 59.3469 359.629 59.3469 -11521.9 74.3463 360.46 78.4394 -13251.9 GPRESSURE: 2023200 1208.53 -49.0535 267.944 182.449 677.704 -97.9215 246.411 257.359 -1121.22 PRESSAVG: 2023200 728.817 69.1833 113.404 69.1833 552.698 -37.5349 114.654 -28.9994 -1283.14 GPRESSAVG: 2023200 719.268 75.6832 121.98 67.9158 545.863 -30.0114 110.004 -30.1192 -1277.53 ENERGY: 2023200 6401.2391 12291.5622 5001.7890 252.5809 -113703.5753 1424.4636 0.8666 0.0000 35168.4539 -53162.6199 308.1241 -88331.0738 -52974.1429 309.1846 -11941.3337 255.0040 454423.3634 -0.5430 -4.1341 LDB: ============= START OF LOAD BALANCING ============== 17528.8 LDB: ============== END OF LOAD BALANCING =============== 17528.8 SMD 2023300 -16.3107 -4.02889 -15.1716 0 -0 109.973 PRESSURE: 2023300 -11401 275.213 -124.228 275.213 -11666.3 71.5101 -120.973 70.8471 -13330.8 GPRESSURE: 2023300 689.734 232.508 -15.4484 306.778 793.441 -81.5397 -130.449 48.0959 -1218.41 PRESSAVG: 2023300 676.117 -19.0855 143.136 -19.0855 551.016 -26.0755 146.309 -24.6556 -1312.9 GPRESSAVG: 2023300 678.975 -20.0618 140.278 -10.1804 555.37 -29.9504 145.935 -24.1818 -1315.08 ENERGY: 2023300 6489.7073 12271.6970 4936.6133 245.8198 -113649.1691 1417.3926 0.5884 0.0000 35173.8627 -53113.4880 308.1715 -88287.3507 -52929.9506 309.9184 -12132.7018 88.2562 454360.2050 -28.5900 -26.9110 LDB: ============= START OF LOAD BALANCING ============== 17531.1 LDB: TIME 17531.1 LOAD: AVG 1.51289 MAX 1.59006 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22824 LDB: TIME 17531.1 LOAD: AVG 1.51289 MAX 1.58682 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22824 LDB: ============== END OF LOAD BALANCING =============== 17531.1 SMD 2023400 -16.916 -4.47644 -14.9605 0 -0 36.2877 PRESSURE: 2023400 -11305.7 6.53934 283.964 6.53934 -11220 37.5272 289.911 38.4259 -13369.8 GPRESSURE: 2023400 711.439 -39.9103 203.105 6.19304 881.122 -142.652 302.396 -163.22 -1064.59 PRESSAVG: 2023400 700.232 86.2463 102.827 86.2463 497.996 5.52022 109.398 6.81595 -1284.16 GPRESSAVG: 2023400 701.286 88.2503 103.291 83.345 498.587 6.7354 118.713 4.75696 -1280.18 ENERGY: 2023400 6437.4026 12294.3802 4993.9367 232.7773 -113661.4538 1263.1202 0.7412 0.0000 35281.6650 -53157.4307 309.1160 -88439.0957 -52967.9746 310.1367 -11965.1774 175.9896 454741.3370 -28.6453 -26.7705 SMD 2023500 -17.3391 -4.79059 -14.6108 0 0 -85.5437 PRESSURE: 2023500 -11544.4 119.89 279.26 119.89 -11958 154.233 289.524 154.363 -14075.2 GPRESSURE: 2023500 604.885 102.735 434.521 -74.5142 221.616 124.159 213.85 66.8925 -1619.1 PRESSAVG: 2023500 709.228 17.0754 138.917 17.0754 575.162 -19.1557 150.057 -18.311 -1293.36 GPRESSAVG: 2023500 716.032 14.7209 137.123 4.04231 570.071 -24.4183 145.35 -10.7181 -1296.48 ENERGY: 2023500 6383.7357 12296.2437 4997.7810 240.4333 -113581.6698 1273.0774 1.0628 0.0000 35225.7231 -53163.6127 308.6259 -88389.3358 -52968.8144 308.7422 -12525.8676 -264.1990 454790.3893 -2.9886 -3.4586 SMD 2023600 -17.0008 -4.25507 -14.6063 0 0 -87.4314 PRESSURE: 2023600 -11865.5 238.471 227.825 238.471 -11635 -202.42 234.059 -198.641 -13538.1 GPRESSURE: 2023600 952.09 169.937 192.416 198.887 828.184 0.779095 197.984 -160.051 -1337.71 PRESSAVG: 2023600 776.984 63.9253 117.904 63.9253 523.036 2.4722 124.436 2.12069 -1228.94 GPRESSAVG: 2023600 780.151 75.1682 124.488 70.8617 524.825 14.951 113.579 -17.9928 -1232.64 ENERGY: 2023600 6347.5207 12179.1606 5016.7417 257.6433 -113669.7449 1196.0029 1.0068 0.0000 35573.5914 -53098.0774 311.6737 -88671.6688 -52903.2253 309.5613 -12346.2162 147.5222 454634.4533 23.6918 24.1117 SMD 2023700 -16.4225 -4.30945 -14.536 0 0 -112.193 PRESSURE: 2023700 -12257.3 394.965 167.48 394.965 -12225.4 -259.42 167.243 -248.406 -12743.2 GPRESSURE: 2023700 566.449 58.9226 149.427 226.579 296.597 -193.957 210.167 -83.6603 -654.144 PRESSAVG: 2023700 669.07 38.6585 141.602 38.6585 518.903 -66.0829 145.849 -57.4721 -1122.95 GPRESSAVG: 2023700 668.942 21.0148 138.106 52.5892 511.018 -69.6685 154.733 -54.3894 -1122.18 ENERGY: 2023700 6509.4934 12103.2889 4988.7075 238.0670 -113727.6321 1509.1123 1.5965 0.0000 35370.3867 -53006.9799 309.8933 -88377.3665 -52823.9827 310.0114 -12408.6364 69.6340 454504.7306 21.6736 19.2592 SMD 2023800 -16.4771 -4.43436 -14.3866 0 0 -164.454 PRESSURE: 2023800 -11708.6 21.6096 -26.1055 21.6096 -12032.9 -90.3993 -22.8867 -88.3628 -13342.7 GPRESSURE: 2023800 799.949 103.943 -13.8956 62.4585 224.137 -58.3337 53.908 -42.3594 -1426.8 PRESSAVG: 2023800 641.068 120.317 106.939 120.317 579.575 -85.666 110.788 -81.1206 -1208.59 GPRESSAVG: 2023800 629.786 138.416 113.283 111.759 580.266 -84.5607 106.392 -72.0094 -1206.29 ENERGY: 2023800 6418.8874 12304.1357 4970.6722 229.8900 -113580.4116 1349.1173 1.0593 0.0000 35280.3657 -53026.2839 309.1046 -88306.6496 -52835.1077 309.7569 -12361.3904 -134.2372 455083.9839 4.0188 1.2554 SMD 2023900 -16.8685 -4.51822 -14.6367 0 0 -77.9162 PRESSURE: 2023900 -11179.8 117.286 -257.383 117.286 -11784 -121.416 -260.02 -108.449 -13434.8 GPRESSURE: 2023900 952.683 234.552 -157.654 101.577 486.856 -250.746 -62.809 -259.604 -1065.7 PRESSAVG: 2023900 672.208 119.617 56.0591 119.617 363.543 -34.4107 56.4326 -28.1012 -1073.06 GPRESSAVG: 2023900 669.139 119.146 51.0596 121.28 368.38 -44.4672 57.404 -22.9579 -1074.31 ENERGY: 2023900 6401.3400 12222.0903 5122.1359 269.5731 -113434.9826 1241.8830 1.8968 0.0000 35247.6028 -52928.4607 308.8176 -88176.0634 -52743.3280 309.4320 -12132.8576 124.6136 455921.8777 -12.4366 -12.2640 SMD 2024000 -17.2325 -4.78894 -15.0962 0 -0 81.3488 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2024000 -11592.4 -22.1819 -295.817 -22.1819 -11263.3 -284.474 -300.488 -262.201 -14024.1 GPRESSURE: 2024000 430.012 -76.5381 -82.1848 230.476 751.578 -63.9031 -258.373 -55.252 -1770.21 PRESSAVG: 2024000 761.751 166.856 -54.1642 166.856 484.485 -87.1359 -58.9086 -71.1327 -1305.14 GPRESSAVG: 2024000 764.18 161.186 -51.4955 160.174 485.839 -79.5117 -58.3503 -79.3754 -1309.68 TIMING: 2024000 CPU: 17539.5, 0.0229191/step Wall: 17539.5, 0.0229191/step, 33.3282 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2024000 6375.8696 12318.1820 5032.0800 254.0024 -113893.2151 1630.7637 2.7836 0.0000 35317.8363 -52961.6975 309.4329 -88279.5338 -52769.5777 309.6639 -12293.2655 -196.2050 455757.0972 -19.6330 -19.8867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2024000 WRITING COORDINATES TO DCD FILE AT STEP 2024000 WRITING COORDINATES TO RESTART FILE AT STEP 2024000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2024000 FINISHED WRITING RESTART VELOCITIES SMD 2024100 -17.296 -5.55384 -15.3472 0 -0 168.196 PRESSURE: 2024100 -11230.3 257.507 126.303 257.507 -11203.6 -15.4412 124.78 7.06685 -13439.7 GPRESSURE: 2024100 847.512 283.652 243.978 106.355 933.665 -16.554 139.251 42.7103 -1150.5 PRESSAVG: 2024100 670.669 109.314 37.5834 109.314 590.107 -64.3424 35.1383 -39.6128 -1284.75 GPRESSAVG: 2024100 679.032 104.483 26.9542 109.877 580.111 -66.184 38.5386 -30.6102 -1282.1 ENERGY: 2024100 6420.3376 12125.0965 5036.3708 237.3745 -113636.0319 1417.4419 3.3404 0.0000 35368.1543 -53027.9160 309.8738 -88396.0702 -52837.6235 309.8925 -11957.8491 210.2271 456376.0254 -7.9916 -7.6517 SMD 2024200 -17.3306 -5.91514 -15.3339 0 -0 163.243 PRESSURE: 2024200 -11068.5 244.303 192.47 244.303 -11450.4 60.9876 190.671 74.5152 -13139.7 GPRESSURE: 2024200 1032.77 287.181 189.828 -36.1367 791.508 -150.458 301.302 66.3723 -1001.25 PRESSAVG: 2024200 687.575 51.7606 9.21642 51.7606 441.811 -50.1914 8.47969 -33.0874 -1134.23 GPRESSAVG: 2024200 682.698 59.3366 16.9956 57.0359 447.375 -50.1484 14.4653 -34.0701 -1129.3 ENERGY: 2024200 6436.3476 12240.7813 4975.1472 260.3635 -113566.4362 1490.3014 1.4199 0.0000 35034.8159 -53127.2596 306.9533 -88162.0754 -52942.9371 308.4873 -11886.1791 274.3441 455622.3288 -1.6132 0.2585 SMD 2024300 -17.6818 -6.14018 -15.2722 0 -0 141.474 PRESSURE: 2024300 -11932.2 223.059 280.933 223.059 -11795.2 42.6727 288.613 54.2359 -13668.6 GPRESSURE: 2024300 184.057 61.0443 338.356 -75.4397 271.751 -129.123 190.828 -234.487 -1523.72 PRESSAVG: 2024300 717.119 71.5043 71.9375 71.5043 567.05 -166.471 75.2458 -152.688 -1234.51 GPRESSAVG: 2024300 714.405 60.3585 64.9718 65.1087 575.259 -163.352 72.8332 -159.336 -1237.07 ENERGY: 2024300 6496.0622 12266.5352 5033.0140 258.7740 -113594.6287 1151.1268 1.1914 0.0000 35273.0188 -53114.9062 309.0403 -88387.9250 -52932.8638 308.6687 -12465.3609 -355.9705 456848.3549 16.5516 17.5308 SMD 2024400 -18.1613 -5.83591 -15.2792 0 -0 143.527 PRESSURE: 2024400 -11674.6 109.767 490.711 109.767 -11273.5 -27.4927 513.685 -31.6365 -13087.9 GPRESSURE: 2024400 768.249 -24.4149 295.174 -163.136 980.75 0.44841 236.022 -112.673 -993.219 PRESSAVG: 2024400 652.92 3.40307 164.277 3.40307 552.082 -46.1331 176.209 -41.6978 -1225.42 GPRESSAVG: 2024400 658.352 5.05431 161.931 16.301 549.202 -44.858 171.064 -34.0763 -1225.61 ENERGY: 2024400 6494.1474 12290.7387 5012.8912 250.5142 -114026.6257 1710.0218 0.9616 0.0000 35107.1769 -53160.1740 307.5872 -88267.3509 -52973.3151 308.3159 -12011.9875 251.9265 455047.1241 -6.8056 -6.0184 SMD 2024500 -17.266 -5.51633 -14.965 0 -0 34.0393 PRESSURE: 2024500 -12242.2 170.715 -3.70693 170.715 -11580.1 -296.244 -1.8108 -285.516 -13825.5 GPRESSURE: 2024500 151.348 88.3188 194.287 -71.6612 515.997 49.1589 74.637 -48.9618 -1639.26 PRESSAVG: 2024500 711.163 -41.2358 144.06 -41.2358 560.279 -154.246 152.995 -149.709 -1100.68 GPRESSAVG: 2024500 710.445 -23.6789 160.745 -48.6115 552.676 -159.41 154.521 -146.862 -1101.56 ENERGY: 2024500 6397.6596 12300.7999 5001.7460 244.6649 -113469.3044 1232.3765 1.1569 0.0000 35114.9863 -53175.9143 307.6557 -88290.9007 -52993.7182 309.0661 -12549.2580 -323.9712 456165.3679 56.9200 53.8545 SMD 2024600 -17.2179 -5.49406 -15.388 0 -0 180.628 PRESSURE: 2024600 -11791.4 97.088 -40.2396 97.088 -12016.4 -85.4122 -47.7623 -78.278 -13172.7 GPRESSURE: 2024600 476.587 89.8504 -82.6625 146.499 372.44 -129.975 -166.228 -12.7683 -968.633 PRESSAVG: 2024600 573.941 76.4009 80.3682 76.4009 582.707 -37.8089 78.0027 -29.7343 -1152.62 GPRESSAVG: 2024600 568.547 62.2795 71.2627 78.6531 586.074 -34.0092 73.3977 -36.2544 -1148.52 ENERGY: 2024600 6450.8221 12387.3602 5003.7643 257.1452 -113811.4734 1311.3511 1.5803 0.0000 35288.8641 -53110.5861 309.1791 -88399.4502 -52924.0925 308.6201 -12326.8434 -39.8687 455145.5124 1.3423 2.0322 SMD 2024700 -17.5502 -5.4289 -15.4269 0 -0 193.807 PRESSURE: 2024700 -11649.6 -3.30271 -31.0995 -3.30271 -12021.1 -247.427 -38.0333 -238.331 -13195.8 GPRESSURE: 2024700 617.046 114.72 83.6825 67.7483 770.669 -222.7 44.5536 -129.779 -916.912 PRESSAVG: 2024700 547.719 33.0536 65.685 33.0536 606.413 -132.392 58.2497 -124.86 -1097.08 GPRESSAVG: 2024700 551.847 26.0007 71.3052 38.0428 605.12 -134.732 53.3901 -130.219 -1102.58 ENERGY: 2024700 6459.3842 12238.3878 4997.5390 253.6536 -113670.3845 1345.9469 1.5269 0.0000 35275.1370 -53098.8091 309.0588 -88373.9461 -52912.1144 309.2592 -12288.8636 156.9341 455625.0302 19.0188 18.1301 SMD 2024800 -17.4856 -5.47667 -15.2249 0 -0 123.285 PRESSURE: 2024800 -12137.3 19.2229 -37.6659 19.2229 -11927.8 -123.461 -37.776 -109.371 -13851.3 GPRESSURE: 2024800 172.99 -155.716 -73.0966 91.8653 75.1216 14.1771 -86.6761 58.6514 -1556.39 PRESSAVG: 2024800 664.58 13.4572 56.3766 13.4572 543.176 -132.447 52.7228 -117.09 -1226.83 GPRESSAVG: 2024800 664.302 28.255 47.888 4.14181 543.683 -121.235 60.1674 -109.41 -1227.1 ENERGY: 2024800 6496.4699 12287.6371 5054.4222 240.1150 -113525.7891 1175.5192 1.4569 0.0000 35252.6997 -53017.4691 308.8622 -88270.1688 -52833.8839 309.5725 -12638.7972 -436.0921 456021.5082 -6.3565 -6.3712 SMD 2024900 -17.5637 -5.28269 -14.9288 0 -0 20.0862 PRESSURE: 2024900 -11108.6 180.146 331.663 180.146 -11314.3 -318.56 322.351 -304.39 -13188.9 GPRESSURE: 2024900 1139.54 42.3513 83.2728 -26.9104 758.051 -123.571 307.872 -51.4436 -906.326 PRESSAVG: 2024900 761.295 41.1815 140.559 41.1815 585.661 -45.0396 133.706 -30.5249 -1211.57 GPRESSAVG: 2024900 762.948 43.7357 146.461 49.9399 577.598 -51.5158 125.066 -26.1202 -1204.57 ENERGY: 2024900 6434.5053 12145.1894 5042.6158 262.6259 -113569.4144 1384.7855 2.8345 0.0000 35241.9428 -53054.9153 308.7680 -88296.8580 -52864.9685 308.9927 -11870.6065 330.4224 454696.2640 45.1302 45.3269 SMD 2025000 -17.6293 -4.70189 -14.9717 0 -0 34.6232 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2025000 -11775.9 10.2562 -180.676 10.2562 -11867.4 -402.18 -182.306 -402.546 -13517 GPRESSURE: 2025000 572.612 -142.26 -221.287 -33.8702 167.159 -153.12 -393.741 -189.095 -1421.07 PRESSAVG: 2025000 680.396 33.0722 146.881 33.0722 403.342 -185.473 141.626 -176.849 -1146.25 GPRESSAVG: 2025000 688.801 24.1491 141.66 22.6047 403.939 -187.08 137.875 -178.784 -1153.3 TIMING: 2025000 CPU: 17562.4, 0.0229306/step Wall: 17562.4, 0.0229306/step, 33.3386 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2025000 6402.6068 12298.7823 5035.4988 260.5441 -113342.9514 964.1419 1.9259 0.0000 35311.6319 -53067.8197 309.3786 -88379.4515 -52873.0407 308.9412 -12386.7723 -227.0993 455957.9876 -20.8364 -20.1871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2025000 WRITING COORDINATES TO DCD FILE AT STEP 2025000 WRITING COORDINATES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART VELOCITIES SMD 2025100 -16.8574 -4.83829 -15.3167 0 -0 154.155 PRESSURE: 2025100 -11841.3 -52.9439 149.199 -52.9439 -11695.9 -254.904 143.167 -256.129 -12976.4 GPRESSURE: 2025100 519.037 -124.036 94.1551 113.993 467.455 -65.2892 -14.3157 -152.877 -1205.52 PRESSAVG: 2025100 749.623 -13.282 -17.7474 -13.282 385.321 -139.943 -21.9712 -142.11 -1128.52 GPRESSAVG: 2025100 740.124 -6.75473 -10.2075 -6.04247 393.787 -137.695 -15.3355 -139.246 -1131.79 ENERGY: 2025100 6454.5709 12145.8514 5007.1328 263.5702 -113504.0879 1224.8797 2.3566 0.0000 35247.9964 -53157.7301 308.8210 -88405.7265 -52964.2225 309.0067 -12171.1894 -73.0109 456177.7520 2.1411 0.7056 SMD 2025200 -16.7249 -4.75781 -15.6124 0 -0 256.522 PRESSURE: 2025200 -11569.2 183.201 130.527 183.201 -11570.9 -67.9466 134.738 -62.0412 -12540.6 GPRESSURE: 2025200 891.924 296.876 80.1969 293.576 535.764 -111.412 -81.9944 -225.419 -648.393 PRESSAVG: 2025200 657.426 75.5081 146.083 75.5081 424.154 -87.0516 143.872 -85.3026 -1066.65 GPRESSAVG: 2025200 666.315 70.5977 146.96 78.6 426.492 -91.2442 144.685 -96.0206 -1063.48 ENERGY: 2025200 6433.3494 12203.6214 5030.8172 223.5736 -113536.8972 1381.5671 2.4233 0.0000 35135.5400 -53126.0051 307.8357 -88261.5452 -52938.1712 308.8707 -11893.5813 259.7649 455431.4620 4.9760 9.7746 SMD 2025300 -16.9317 -4.95998 -15.6491 0 -0 268.927 PRESSURE: 2025300 -11296 -251.05 -110.281 -251.05 -12222.5 65.6144 -109.026 83.5554 -13388.6 GPRESSURE: 2025300 761.274 -174.241 10.991 -169.941 116.508 23.3193 89.1469 -146.994 -1310.62 PRESSAVG: 2025300 642.576 49.6393 88.8624 49.6393 341.891 35.0737 94.6321 49.7484 -1061.76 GPRESSAVG: 2025300 637.4 60.4625 90.6857 53.2385 341.662 39.7107 94.3711 59.3602 -1062.21 ENERGY: 2025300 6473.2525 12278.0559 5000.3845 238.4662 -113281.7484 1094.1550 2.6073 0.0000 35105.5961 -53089.2309 307.5734 -88194.8269 -52909.4987 309.1497 -12302.3500 -144.2805 455321.7833 -25.7641 -27.7148 SMD 2025400 -17.5611 -4.46993 -14.9901 0 -0 39.6233 PRESSURE: 2025400 -11524.5 404.927 -20.9641 404.927 -11869.7 207.079 -18.5537 224.603 -13614 GPRESSURE: 2025400 927.554 490.299 -173.156 395.743 672.155 146.01 36.8019 164.584 -1281.81 PRESSAVG: 2025400 672.559 164.115 -4.46972 164.115 441.416 9.51525 -5.44176 26.1188 -1096.39 GPRESSAVG: 2025400 670.778 155.504 -11.0403 148.487 444.297 -1.27393 0.275733 26.6132 -1095.31 ENERGY: 2025400 6447.1500 12194.4624 4995.5503 237.2385 -113394.4582 1261.0197 2.9018 0.0000 35126.6610 -53129.4745 307.7580 -88256.1355 -52949.0057 308.8374 -12336.0562 105.9655 455147.5075 5.8628 6.5879 SMD 2025500 -16.9219 -4.85189 -14.3114 0 0 -196.496 PRESSURE: 2025500 -11705.1 -250.37 184.266 -250.37 -11598.5 -247.521 196.169 -233.728 -13132.4 GPRESSURE: 2025500 473.67 -180.738 154.644 6.50898 471.663 15.278 131.167 -75.958 -1059.7 PRESSAVG: 2025500 750.657 101.148 83.7706 101.148 477.903 -117.937 90.4018 -102.387 -1213.86 GPRESSAVG: 2025500 745.427 107.392 84.5886 103.268 472.131 -103.767 82.3568 -116.949 -1212.42 ENERGY: 2025500 6395.6213 12275.0937 4997.2956 254.1206 -113300.4057 1150.3558 2.3903 0.0000 35083.4772 -53142.0512 307.3796 -88225.5284 -52953.3780 308.6218 -12145.3003 -38.1240 456048.0998 4.9003 1.7134 SMD 2025600 -17.0169 -4.76154 -14.6475 0 0 -80.0919 PRESSURE: 2025600 -10964.8 -37.3281 -3.71627 -37.3281 -11477.4 -503.811 -1.44345 -493.562 -12820.5 GPRESSURE: 2025600 796.047 3.73336 178.527 -0.501649 608.687 -333.858 223.265 -251.238 -980.455 PRESSAVG: 2025600 585.235 65.2132 151.68 65.2132 552.547 -107.045 159.211 -95.6073 -1151.15 GPRESSAVG: 2025600 597.02 51.7897 145.594 66.9411 554.453 -118.165 160.665 -84.0281 -1152.8 ENERGY: 2025600 6492.8564 12218.8937 5005.8411 239.6443 -113418.6048 1272.4759 2.6578 0.0000 35069.1616 -53117.0739 307.2542 -88186.2356 -52935.9070 308.1614 -11754.2490 141.4264 455756.7981 -4.4574 -0.4417 SMD 2025700 -16.8175 -5.11026 -15.1382 0 -0 90.0404 PRESSURE: 2025700 -11173.4 -22.0254 -64.5961 -22.0254 -11635 178.544 -61.3498 181.631 -12746 GPRESSURE: 2025700 1025.25 -196.542 68.8389 -78.035 719.603 39.0086 186.946 392.414 -847.996 PRESSAVG: 2025700 798.353 38.8467 132.014 38.8467 517.664 -166.728 135.281 -163.068 -1223.04 GPRESSAVG: 2025700 798.275 45.0665 133.778 41.1094 518.499 -160.318 146.996 -166.736 -1219.18 ENERGY: 2025700 6383.1063 12115.3665 5001.5425 235.7466 -113476.2681 1263.1545 2.0523 0.0000 35266.2798 -53209.0197 308.9812 -88475.2995 -53021.9598 308.7011 -11851.4603 298.9536 455390.8272 30.9931 32.5308 SMD 2025800 -16.9617 -5.12387 -15.5474 0 -0 231.861 PRESSURE: 2025800 -12096.6 224.432 59.4187 224.432 -12097.5 -84.3684 68.176 -74.3438 -13253 GPRESSURE: 2025800 238.699 135.647 95.1692 132.692 472.521 -49.9752 138.211 -57.161 -1363.82 PRESSAVG: 2025800 492.121 73.1286 68.2323 73.1286 560.132 -6.33126 74.9013 -1.96512 -1082.05 GPRESSAVG: 2025800 496.019 68.4659 76.2959 72.8834 561.907 -13.5918 73.5126 1.83661 -1080.62 ENERGY: 2025800 6447.2046 12130.8864 4992.7418 253.5182 -113235.7504 1100.2169 1.7942 0.0000 35147.3565 -53162.0318 307.9393 -88309.3883 -52972.9806 309.3732 -12482.3642 -217.5327 455449.4602 -9.9315 -7.5643 SMD 2025900 -17.3781 -5.10099 -15.251 0 -0 128.545 PRESSURE: 2025900 -11579.4 252.752 219.555 252.752 -12287.1 -230.528 230.091 -221.6 -13793.8 GPRESSURE: 2025900 585.875 225.35 353.594 185.366 254.838 -312.488 249.193 -199.401 -1738.34 PRESSAVG: 2025900 665.782 63.4157 59.609 63.4157 613.861 -142.337 66.2374 -133.26 -1182.94 GPRESSAVG: 2025900 653.429 71.3478 64.0135 64.3372 618.277 -140.606 54.423 -133.376 -1179.92 ENERGY: 2025900 6520.6437 12120.2522 4981.4417 251.8568 -113229.1666 1003.1626 1.6960 0.0000 35193.3324 -53156.7813 308.3421 -88350.1137 -52967.6992 309.1680 -12553.4343 -299.2094 454843.7450 32.2348 30.5946 SMD 2026000 -17.3953 -5.11976 -14.7016 0 0 -62.657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2026000 -11477.9 73.9373 163.128 73.9373 -11432.4 -108.314 177.85 -102.783 -12987.5 GPRESSURE: 2026000 1021.56 4.91763 141.271 89.7684 967.633 -89.374 144.733 -228.638 -751.433 PRESSAVG: 2026000 611.713 -6.46619 55.6048 -6.46619 605.217 -67.387 69.893 -61.2753 -1226.57 GPRESSAVG: 2026000 619.394 -3.88947 46.9473 -3.64386 593.591 -62.8757 77.009 -64.3648 -1233.83 TIMING: 2026000 CPU: 17585.3, 0.022876/step Wall: 17585.3, 0.022876/step, 33.2529 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2026000 6511.9033 12128.0458 5005.0226 242.9673 -113505.0943 1168.8648 2.8408 0.0000 35153.4890 -53291.9608 307.9930 -88445.4498 -53105.3503 309.0007 -11965.9522 412.5879 454664.6402 -3.2136 -6.9485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2026000 WRITING COORDINATES TO DCD FILE AT STEP 2026000 WRITING COORDINATES TO RESTART FILE AT STEP 2026000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2026000 FINISHED WRITING RESTART VELOCITIES SMD 2026100 -17.414 -5.03971 -14.5519 0 0 -115.013 PRESSURE: 2026100 -11542.7 62.3498 123.174 62.3498 -11157.6 81.093 133.507 85.754 -13326.4 GPRESSURE: 2026100 962.858 -29.2198 -0.424207 76.583 1060.46 76.2286 121.338 109.474 -1036.5 PRESSAVG: 2026100 604.009 81.1049 6.18929 81.1049 656.81 3.64241 18.5574 8.25438 -1271.15 GPRESSAVG: 2026100 598.496 77.5607 20.6144 74.4705 657.842 -1.99671 10.839 5.15717 -1264.3 ENERGY: 2026100 6509.0710 12072.6248 4978.2523 253.1166 -113545.4401 1347.4732 2.7746 0.0000 35045.9635 -53336.1640 307.0509 -88382.1275 -53153.1341 307.7119 -12008.9200 328.9386 453975.6203 -3.4438 -2.6526 SMD 2026200 -17.6411 -5.08696 -14.943 0 -0 20.4815 PRESSURE: 2026200 -12280.6 224.525 354.03 224.525 -11242.4 4.53355 357.612 13.3198 -13488.4 GPRESSURE: 2026200 103.01 89.8952 333.733 160.957 477.526 -125.766 87.5905 -104.398 -1728.67 PRESSAVG: 2026200 621.291 53.2869 67.9573 53.2869 584.421 -20.2313 75.6357 -15.9514 -1150.78 GPRESSAVG: 2026200 622.383 48.7683 67.901 54.8216 579.149 -23.998 79.518 -13.6149 -1157.61 ENERGY: 2026200 6458.5857 12145.1186 4937.0769 242.2778 -113057.9116 1044.1744 1.6280 0.0000 34851.8171 -53377.2331 305.3499 -88229.0502 -53184.8290 307.9228 -12337.1164 -382.7124 456298.7918 18.3118 14.6418 SMD 2026300 -17.6623 -4.9293 -15.5418 0 -0 228.167 PRESSURE: 2026300 -12114.9 296.975 -116.309 296.975 -12041.4 404.285 -113.417 426.894 -13219.5 GPRESSURE: 2026300 404.195 148.942 -24.5433 199.289 32.6525 176.144 157.86 152.628 -1471.05 PRESSAVG: 2026300 599.137 23.5355 -10.8516 23.5355 558.366 -65.3007 -6.86378 -51.0731 -1215.1 GPRESSAVG: 2026300 601.152 23.3491 -20.4667 18.9942 566.569 -57.4099 -7.25395 -45.6268 -1222.27 ENERGY: 2026300 6453.9952 12182.7274 5009.7462 251.3267 -113183.2055 1198.9003 1.7770 0.0000 34679.8191 -53404.9135 303.8430 -88084.7327 -53219.5490 306.8266 -12458.5728 -344.7349 456706.7913 -19.1975 -18.1837 SMD 2026400 -17.3433 -4.56714 -15.6886 0 -0 278.818 PRESSURE: 2026400 -11491.3 9.11285 37.4418 9.11285 -11467.3 310.94 44.5156 335.608 -13058.4 GPRESSURE: 2026400 792.806 85.1556 131.054 55.7244 609.775 72.7755 -10.9727 86.6778 -1187.27 PRESSAVG: 2026400 606.663 0.688275 166.259 0.688275 387.816 -42.3445 171.422 -18.2278 -1054.77 GPRESSAVG: 2026400 605.921 8.43835 158.041 10.0124 387.621 -41.1715 175.083 -24.9066 -1045 ENERGY: 2026400 6460.9287 12180.3839 4998.1659 252.1841 -113603.4410 1302.4458 2.7766 0.0000 34946.2729 -53460.2832 306.1775 -88406.5561 -53275.1914 307.7612 -12005.6604 71.7703 455934.9998 -20.0975 -17.1516 SMD 2026500 -17.0155 -4.49932 -15.4573 0 -0 198.13 PRESSURE: 2026500 -11805.4 61.3569 334.353 61.3569 -11282.9 -75.1155 350.06 -46.8555 -12327.5 GPRESSURE: 2026500 554.381 149.726 425.543 -39.5516 591.874 -126.103 140.049 -54.7801 -622.3 PRESSAVG: 2026500 657.171 -120.764 121.082 -120.764 432.653 -35.6878 132.66 -8.31689 -1113.27 GPRESSAVG: 2026500 659.029 -132.592 129 -117.988 428.966 -30.3017 136.505 -10.3132 -1113.59 ENERGY: 2026500 6443.7159 12227.8761 4966.4598 245.9439 -113753.0536 1369.2773 3.3616 0.0000 35135.3374 -53361.0816 307.8340 -88496.4190 -53173.0114 308.2559 -11805.2607 174.6517 455042.5116 -7.8154 -8.5325 SMD 2026600 -16.5452 -3.9803 -14.5867 0 0 -104.654 PRESSURE: 2026600 -11689.2 79.1143 428.585 79.1143 -11838.3 -219.294 442.135 -192.754 -13453.6 GPRESSURE: 2026600 628.059 111.704 208.433 -64.9073 26.1737 -246.943 54.4538 -82.4853 -1397.68 PRESSAVG: 2026600 659.22 10.9249 127.177 10.9249 544.282 -60.0028 142.403 -30.005 -1179.84 GPRESSAVG: 2026600 661.134 18.1176 130.589 1.55259 541.445 -70.9932 136.208 -19.7317 -1182.61 ENERGY: 2026600 6407.6737 12189.3492 4975.1062 234.0318 -113566.5942 1034.3598 2.7903 0.0000 35315.0657 -53408.2176 309.4086 -88723.2833 -53212.2050 307.6533 -12327.0244 -247.8141 456060.8994 7.8874 6.6548 SMD 2026700 -16.2427 -3.47519 -14.3477 0 0 -188.034 PRESSURE: 2026700 -11352.6 19.7328 280.591 19.7328 -11568.2 -210.038 299.444 -192.293 -12864 GPRESSURE: 2026700 865.158 177.15 153.364 61.0211 505.921 -194.8 316.977 -161.532 -920.016 PRESSAVG: 2026700 660.238 3.86547 160.526 3.86547 475.081 -86.0621 175.516 -64.2705 -1090.92 GPRESSAVG: 2026700 657.479 16.5019 156.437 10.5103 487.302 -91.2138 179.897 -64.6589 -1090.83 ENERGY: 2026700 6393.8029 12275.4653 4963.9613 231.2223 -113335.2441 1158.9641 3.6381 0.0000 35003.9224 -53304.2678 306.6826 -88308.1902 -53126.4557 308.0055 -11928.2512 150.3542 455644.6228 14.7983 17.9839 SMD 2026800 -16.0601 -3.14316 -14.8292 0 0 -21.109 PRESSURE: 2026800 -11296.7 260.235 13.0579 260.235 -12155.9 -92.5946 31.6173 -95.1525 -13020.9 GPRESSURE: 2026800 1081.27 295.775 25.2795 192.674 247.376 -33.3997 169.47 -21.9496 -1167.17 PRESSAVG: 2026800 754.209 55.8484 177.33 55.8484 358.35 -153.342 196.343 -143.524 -1106.94 GPRESSAVG: 2026800 755.145 39.4752 176.234 45.4867 357.798 -149.542 206.107 -156.295 -1107.34 ENERGY: 2026800 6388.6416 12149.0353 5091.2409 251.0375 -113469.6318 1200.7100 2.6528 0.0000 35144.5029 -53241.8108 307.9143 -88386.3137 -53051.6343 308.1803 -12157.8207 53.8253 456012.2508 1.8739 1.8668 SMD 2026900 -16.236 -3.48808 -15.1479 0 -0 89.2626 PRESSURE: 2026900 -12031.3 207.583 320.369 207.583 -12017.9 13.895 329.873 6.52769 -13075.3 GPRESSURE: 2026900 580.79 270.451 215.791 120.117 394.176 38.857 203.148 -201.128 -905.998 PRESSAVG: 2026900 662.45 62.7471 196.553 62.7471 414.07 -122.931 210.908 -127.642 -1187.8 GPRESSAVG: 2026900 665.239 62.6825 201.445 69.8668 404.694 -114.99 203.122 -125.477 -1192.78 ENERGY: 2026900 6458.2633 12228.6452 5005.8513 258.6549 -113683.5025 1324.2385 2.3019 0.0000 35274.8401 -53130.7074 309.0562 -88405.5475 -52944.7999 308.5076 -12374.7982 22.9891 455319.3040 -37.0929 -40.9489 SMD 2027000 -16.4991 -3.42319 -15.0498 0 -0 54.8297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2027000 -11756.7 174.715 359.707 174.715 -11692.5 -112.347 370.567 -107.095 -13029.5 GPRESSURE: 2027000 260.794 58.8634 396.228 160.877 531.125 -145.869 339.471 -203.149 -1262.35 PRESSAVG: 2027000 636.714 108.534 95.16 108.534 432.533 -128.312 106.64 -128.896 -1079.76 GPRESSAVG: 2027000 624.313 113.364 89.7145 109.356 437.31 -131.239 102.26 -131.971 -1074.57 TIMING: 2027000 CPU: 17608.2, 0.0229051/step Wall: 17608.2, 0.0229051/step, 33.2887 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2027000 6486.3579 12204.8340 4973.8819 247.7193 -113275.4478 1067.7939 1.8262 0.0000 35126.9598 -53166.0749 307.7606 -88293.0347 -52983.7506 308.7001 -12159.5994 -156.8110 456705.1200 -3.5049 -4.3168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2027000 WRITING COORDINATES TO DCD FILE AT STEP 2027000 WRITING COORDINATES TO RESTART FILE AT STEP 2027000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2027000 FINISHED WRITING RESTART VELOCITIES SMD 2027100 -16.9384 -3.30782 -14.8185 0 0 -25.8728 PRESSURE: 2027100 -11880.9 142.887 238.66 142.887 -12083.2 -333.091 247.086 -329.713 -13389.6 GPRESSURE: 2027100 155.559 108.168 492.432 146.773 204.125 -318.892 257.7 -466.529 -1512.32 PRESSAVG: 2027100 644.299 48.5136 251.258 48.5136 475.603 -19.5166 260.908 -18.2624 -1073.63 GPRESSAVG: 2027100 638.341 50.0342 258.982 37.8618 475.893 -21.4094 264.558 -16.3004 -1070.59 ENERGY: 2027100 6507.2009 12250.1644 5006.8741 253.2080 -113387.1516 1143.5873 1.4425 0.0000 35173.3790 -53051.2954 308.1673 -88224.6744 -52868.9341 309.5366 -12451.2519 -384.2106 455679.8478 15.4230 14.5489 SMD 2027200 -16.8361 -3.63562 -14.7887 0 0 -36.5857 PRESSURE: 2027200 -11399.6 -245.151 485.93 -245.151 -11925.6 126.18 499.744 140.138 -12991.2 GPRESSURE: 2027200 738.633 -223.374 409.202 -218.822 431.92 88.4366 304.444 -61.5066 -1126.72 PRESSAVG: 2027200 596.853 2.99056 240.362 2.99056 541.454 -119.427 250.389 -109.127 -1215.67 GPRESSAVG: 2027200 605.29 -12.4095 231.725 26.132 540.806 -119.668 254.436 -101.019 -1210.12 ENERGY: 2027200 6485.7125 12225.6707 4975.2331 262.9980 -113395.3239 1205.7149 2.0939 0.0000 35173.8625 -53064.0383 308.1715 -88237.9007 -52881.4793 308.9285 -12105.4503 14.6118 455931.5283 -25.7871 -21.3408 LDB: ============= START OF LOAD BALANCING ============== 17620.4 LDB: ============== END OF LOAD BALANCING =============== 17620.4 SMD 2027300 -16.608 -3.76112 -15.16 0 -0 92.0699 PRESSURE: 2027300 -11317.1 197.575 464.355 197.575 -11437.3 -298.426 472.04 -289.857 -13017 GPRESSURE: 2027300 731.499 120.763 341.114 169.964 809.026 -182.368 353.295 -148.635 -1143.67 PRESSAVG: 2027300 585.939 17.1024 269.341 17.1024 445.194 -68.4298 279.917 -55.4663 -1086.75 GPRESSAVG: 2027300 594.21 29.3011 271.706 9.51485 441.69 -54.6496 278.907 -56.8077 -1094.38 ENERGY: 2027300 6346.7679 12292.4263 5039.0927 241.1319 -113337.6937 1258.9794 1.9559 0.0000 35159.1840 -52998.1556 308.0429 -88157.3396 -52812.2178 309.3427 -11923.8182 132.2865 456254.3761 -18.5378 -19.4920 LDB: ============= START OF LOAD BALANCING ============== 17622.7 LDB: TIME 17622.7 LOAD: AVG 1.50483 MAX 1.55396 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22168 LDB: TIME 17622.7 LOAD: AVG 1.50483 MAX 1.55396 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22168 LDB: ============== END OF LOAD BALANCING =============== 17622.7 SMD 2027400 -16.3456 -3.89558 -15.1692 0 -0 94.8922 PRESSURE: 2027400 -11921.6 80.1041 -150.096 80.1041 -12404.7 -295.705 -136.745 -289.31 -13680.8 GPRESSURE: 2027400 183.561 -126.409 91.1255 176.127 63.4318 -208.083 -140.616 -211.249 -1477.75 PRESSAVG: 2027400 658.452 47.3206 176.95 47.3206 348.787 -208.399 184.866 -199.004 -1072.89 GPRESSAVG: 2027400 657.285 51.2201 178.705 44.5918 351.497 -216.689 182.293 -194.187 -1077.76 ENERGY: 2027400 6415.7732 12216.3607 5015.3757 235.4905 -113202.5439 970.0324 2.7139 0.0000 35386.2703 -52960.5274 310.0325 -88346.7977 -52773.4891 309.0994 -12669.0675 -410.2529 456813.7933 -21.8834 -22.9934 SMD 2027500 -16.2296 -3.87466 -14.8139 0 0 -28.8819 PRESSURE: 2027500 -11437.7 227.119 376.867 227.119 -11867.9 -232.308 396.831 -222.345 -13505.4 GPRESSURE: 2027500 986.941 226.218 224.158 94.0448 610.689 -233.597 164.213 -188.089 -1151.39 PRESSAVG: 2027500 686.339 38.182 135.832 38.182 484.301 -93.9262 152.553 -87.1181 -1117.76 GPRESSAVG: 2027500 688.434 42.1478 129.948 28.6774 483.427 -105.05 149.528 -80.0143 -1114.48 ENERGY: 2027500 6505.0615 12154.3251 5040.9084 261.1316 -113653.8491 1373.6732 3.1028 0.0000 35298.8925 -53016.7542 309.2669 -88315.6467 -52835.4810 309.9024 -12270.3441 148.7467 455968.6918 17.6278 19.1257 SMD 2027600 -16.7042 -3.50379 -14.4562 0 0 -153.463 PRESSURE: 2027600 -11214.2 189.599 -361.046 189.599 -11673.5 345.982 -346.478 346.006 -13156.7 GPRESSURE: 2027600 964.731 160.147 -282.981 -8.50941 553.632 182.968 -357.013 -45.6076 -1024.99 PRESSAVG: 2027600 724.34 66.901 129.892 66.901 477.179 -86.2416 145.889 -79.4405 -1088.38 GPRESSAVG: 2027600 714.732 53.748 127.35 75.612 470.744 -78.837 145.251 -93.2082 -1083.56 ENERGY: 2027600 6466.1070 12249.3174 5094.9468 252.4440 -113554.2850 1242.3228 1.5027 0.0000 35275.2048 -52972.4394 309.0594 -88247.6443 -52780.1306 308.4934 -12014.7875 164.4579 455362.3820 37.7121 33.9703 SMD 2027700 -16.984 -3.56088 -14.4538 0 0 -154.649 PRESSURE: 2027700 -11257.3 108.492 380.154 108.492 -11255 154.801 384.854 158.013 -13301.9 GPRESSURE: 2027700 676.452 -101.909 251.109 97.2065 1087.4 23.3093 261.316 -59.1152 -948.57 PRESSAVG: 2027700 746.22 -47.0587 54.2628 -47.0587 463.117 -97.8892 61.7483 -96.4008 -1213.56 GPRESSAVG: 2027700 744.65 -42.3963 66.9343 -44.3722 469.049 -107.62 65.7465 -93.513 -1212.2 ENERGY: 2027700 6423.3018 12370.7500 5086.6074 270.0839 -113724.4850 1353.3179 1.0100 0.0000 35238.7173 -52980.6967 308.7397 -88219.4140 -52797.0438 309.2020 -11938.0822 271.7605 455640.0906 -1.4086 0.4996 SMD 2027800 -16.9391 -3.96124 -15.1129 0 -0 73.9722 PRESSURE: 2027800 -11565.8 -156.238 346.645 -156.238 -11051.2 -498.719 348.335 -499.312 -13769.1 GPRESSURE: 2027800 630.649 -112.368 13.3583 -0.481584 890.64 -437.422 330.045 -480.385 -1390.16 PRESSAVG: 2027800 682.021 12.739 156.141 12.739 562.974 -80.09 158.625 -79.5994 -1194.66 GPRESSAVG: 2027800 687.853 19.2331 143.813 7.51536 568.031 -66.8421 158.741 -72.1013 -1193.67 ENERGY: 2027800 6392.7081 12371.0084 5031.3225 271.0012 -113356.9105 1270.4640 1.9325 0.0000 35111.6172 -52906.8566 307.6262 -88018.4738 -52727.9504 308.6570 -12128.6906 43.7107 456189.6016 16.7772 20.7383 SMD 2027900 -16.9604 -4.4264 -15.6354 0 -0 255.129 PRESSURE: 2027900 -11466.5 95.4415 -83.598 95.4415 -11572.4 -431.537 -79.7766 -432.625 -13133.2 GPRESSURE: 2027900 795.249 86.3451 -88.2618 112.696 626.387 -278.15 -179.544 -195.77 -1133.22 PRESSAVG: 2027900 686.319 -138.872 224.401 -138.872 582.703 -83.4336 223.046 -86.3427 -1194.15 GPRESSAVG: 2027900 685.693 -131.128 229.212 -138.544 575.778 -81.2337 222.501 -87.5953 -1200.71 ENERGY: 2027900 6384.6671 12278.7037 5071.5403 263.6652 -113118.5751 989.8940 1.8217 0.0000 35196.8490 -52931.4341 308.3729 -88128.2831 -52746.0084 309.1446 -12057.3542 96.1377 456450.0091 24.9564 20.2531 SMD 2028000 -16.7672 -4.61235 -15.6544 0 -0 261.387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2028000 -11936.4 -22.5218 371.177 -22.5218 -12316.6 -372.531 376.248 -368.758 -14137.4 GPRESSURE: 2028000 501.35 225.539 320.995 133.084 0.987729 -237.601 249.305 -215.362 -1876.05 PRESSAVG: 2028000 652.861 -28.7943 163.019 -28.7943 601.257 -1.3873 165.227 -2.55939 -1239.02 GPRESSAVG: 2028000 659.204 -24.0627 164.691 -31.3668 600.935 -8.84535 153.824 -8.65549 -1239.6 TIMING: 2028000 CPU: 17631.2, 0.0229871/step Wall: 17631.2, 0.0229871/step, 33.4016 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2028000 6427.3167 12302.3059 5081.0246 247.2431 -113653.9227 1167.3168 1.9771 0.0000 35547.4252 -52879.3132 311.4444 -88426.7385 -52686.2781 309.9948 -12796.8061 -457.9049 456714.2541 5.0339 6.8464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2028000 WRITING COORDINATES TO DCD FILE AT STEP 2028000 WRITING COORDINATES TO RESTART FILE AT STEP 2028000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2028000 FINISHED WRITING RESTART VELOCITIES SMD 2028100 -16.5865 -4.66947 -15.1707 0 -0 93.0005 PRESSURE: 2028100 -11613.3 -649.998 438.079 -649.998 -10953.1 -250.879 438.289 -245.184 -13063.1 GPRESSURE: 2028100 611.321 -450.515 342.842 -140.936 654.077 -55.626 239.306 -6.86064 -1312.67 PRESSAVG: 2028100 696.015 -36.4573 160.866 -36.4573 645.169 -145.115 165.353 -138.06 -1240.28 GPRESSAVG: 2028100 687.173 -48.747 157.521 -34.4556 644.909 -145.621 161.684 -138.2 -1236.63 ENERGY: 2028100 6413.7417 12288.2077 5083.9585 242.3905 -113428.0223 1197.1045 0.8308 0.0000 35294.2782 -52907.5104 309.2265 -88201.7886 -52719.3550 310.2097 -11876.5187 -15.7567 455739.4357 33.6352 31.8177 SMD 2028200 -16.659 -4.57063 -14.6849 0 0 -76.1204 PRESSURE: 2028200 -11164.8 -4.57358 54.6174 -4.57358 -10994.9 -153.738 55.3143 -148.929 -12628.2 GPRESSURE: 2028200 972.04 347.248 58.1058 217.629 1173.64 -143.23 -23.5053 -103.475 -760.508 PRESSAVG: 2028200 670.513 67.7253 129.317 67.7253 575.3 -19.8877 127.919 -13.48 -1173.12 GPRESSAVG: 2028200 672.065 71.3446 138.859 63.0345 585.043 -24.4676 138.373 -8.18648 -1182.37 ENERGY: 2028200 6327.6429 12221.2613 5086.2256 253.0193 -113169.1475 1088.8734 0.6612 0.0000 35222.2698 -52969.1940 308.5956 -88191.4637 -52784.5495 310.1345 -11595.9796 461.7235 455779.6424 24.2318 24.9135 SMD 2028300 -16.7347 -4.02897 -14.3461 0 0 -194.154 PRESSURE: 2028300 -12023.3 -90.6573 122.078 -90.6573 -12168.1 54.7858 124.739 49.261 -13836.5 GPRESSURE: 2028300 551.675 133.36 295.556 55.1233 201.942 179.961 44.621 -38.8768 -1514.22 PRESSAVG: 2028300 672.237 3.55959 109.014 3.55959 543.61 -64.0051 112.112 -63.6604 -1250.93 GPRESSAVG: 2028300 673.693 3.69644 105.662 14.8516 548.797 -52.9549 108.227 -74.6456 -1240.52 ENERGY: 2028300 6359.3079 12369.1728 5114.4884 258.6850 -113392.9200 1022.6172 1.5024 0.0000 35403.3689 -52863.7774 310.1823 -88267.1464 -52670.0537 309.4626 -12675.9926 -253.5339 455341.5207 -11.6940 -6.0109 SMD 2028400 -16.5931 -3.54948 -14.4984 0 0 -141.582 PRESSURE: 2028400 -11398.2 -63.5558 6.47276 -63.5558 -11349.1 65.7396 14.582 59.6743 -12885.9 GPRESSURE: 2028400 955.57 -150.371 22.4753 22.2632 847.952 64.1492 17.9793 -143.622 -867.482 PRESSAVG: 2028400 674.497 66.4754 70.7867 66.4754 621.932 -57.6864 76.9518 -64.4788 -1236.64 GPRESSAVG: 2028400 674.93 67.1519 58.9279 65.0029 607.622 -62.703 77.798 -62.8155 -1234.95 ENERGY: 2028400 6386.8113 12428.3723 5036.1642 247.1769 -113753.6364 1291.8149 1.4022 0.0000 35517.1874 -52844.7071 311.1795 -88361.8946 -52657.1863 309.7567 -11877.7546 312.0135 455074.7791 19.9283 15.8670 SMD 2028500 -16.1708 -3.31595 -15.0696 0 -0 56.4731 PRESSURE: 2028500 -11927.2 -25.2787 468.523 -25.2787 -11580.4 -169.92 478.303 -173.96 -13525.9 GPRESSURE: 2028500 220.996 83.3634 252.139 -37.6991 567.235 -150.288 246.343 -249.61 -1395.72 PRESSAVG: 2028500 568.852 70.9455 183.892 70.9455 591.051 5.15326 194.939 3.74862 -1201.16 GPRESSAVG: 2028500 570.177 59.5125 188.48 73.1988 588.805 1.81656 200.957 9.84756 -1201.01 ENERGY: 2028500 6434.6467 12324.6600 5083.4851 253.0234 -113557.8523 1287.2604 2.5273 0.0000 35433.1781 -52739.0713 310.4435 -88172.2493 -52551.3988 310.6484 -12344.4921 -202.4960 455802.5119 -13.7526 -14.0086 SMD 2028600 -16.1502 -3.38474 -15.1169 0 -0 72.5741 PRESSURE: 2028600 -11270.4 -396.431 408.6 -396.431 -11921.4 -120.295 409.407 -128.362 -12565.5 GPRESSURE: 2028600 966.321 -97.1378 316.798 -220.266 328.201 4.40269 170.177 -57.5498 -612.012 PRESSAVG: 2028600 528.611 21.9165 156.13 21.9165 663.179 -18.9329 163.752 -25.4183 -1148.14 GPRESSAVG: 2028600 529.432 34.6073 157.377 8.41115 668.127 -13.2878 163.029 -38.6193 -1149.64 ENERGY: 2028600 6415.6794 12248.2393 5036.7898 242.1306 -113364.1222 1258.1568 2.0040 0.0000 35353.2653 -52807.8571 309.7433 -88161.1224 -52622.6970 310.0121 -11919.1032 227.5032 456917.3221 14.5513 15.9732 SMD 2028700 -16.3306 -3.52394 -14.8698 0 0 -13.6321 PRESSURE: 2028700 -11520.3 -227.135 220.943 -227.135 -11720.8 -64.4093 223.427 -79.8237 -12858.5 GPRESSURE: 2028700 544.832 -111.51 147.69 -176.814 422.098 -72.4324 139.244 -128.211 -1152.69 PRESSAVG: 2028700 704.807 9.97641 171.761 9.97641 543.176 -112.053 173.38 -119.911 -1124.75 GPRESSAVG: 2028700 701.676 1.13484 169.003 33.5398 534.965 -114.775 166.417 -119.587 -1126.81 ENERGY: 2028700 6340.2654 12203.4895 5060.1021 261.3082 -113254.3227 1228.8554 1.4963 0.0000 35248.4182 -52910.3876 308.8247 -88158.8057 -52720.5004 309.5735 -12033.2050 -61.9210 457264.9398 41.0776 36.6093 SMD 2028800 -16.3878 -3.50653 -14.7849 0 0 -43.4702 PRESSURE: 2028800 -10901 -213.174 -144.186 -213.174 -11518.2 -449.212 -140.354 -451.654 -13264.2 GPRESSURE: 2028800 900.672 -68.8652 -81.5853 -53.6311 481.582 -303.208 -180.931 -321.637 -1134.16 PRESSAVG: 2028800 789.832 -5.75316 74.4092 -5.75316 337.394 -118.999 74.6154 -128.045 -1112.34 GPRESSAVG: 2028800 783.513 1.89111 73.6396 -23.6325 339.293 -113.385 76.4743 -116.598 -1106.16 ENERGY: 2028800 6439.1395 12298.7502 5091.4908 238.0024 -113372.3914 1183.3956 2.5071 0.0000 35315.7732 -52803.3326 309.4148 -88119.1058 -52620.6733 310.5563 -11894.4928 82.6981 457133.9304 4.9621 5.5490 SMD 2028900 -16.4677 -3.49144 -14.9637 0 -0 18.3122 PRESSURE: 2028900 -11185.8 -96.9903 187.749 -96.9903 -11965.8 -453.478 191.418 -448.491 -13148.8 GPRESSURE: 2028900 819.374 100.563 226.897 -26.0578 321.375 -430.685 170.495 -489.597 -976.388 PRESSAVG: 2028900 711.236 -115.254 97.6035 -115.254 417.489 -140.779 101.766 -139.473 -1161.84 GPRESSAVG: 2028900 716.838 -117.815 107.96 -107.973 427.194 -142.925 99.9201 -142.864 -1163.68 ENERGY: 2028900 6415.4238 12280.6977 5058.9679 261.2606 -113495.5593 1360.2083 1.0859 0.0000 35324.9184 -52792.9968 309.4950 -88117.9153 -52600.6761 309.9636 -12100.1341 54.7872 457453.2350 -11.0375 -6.5501 SMD 2029000 -16.3375 -3.38091 -14.815 0 0 -33.6911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2029000 -12174.6 210.938 337.049 210.938 -11845.3 -424.987 341.354 -431.59 -13693.3 GPRESSURE: 2029000 100.303 -9.31611 205.617 143.633 213.709 -399.336 363.056 -285.21 -1693.03 PRESSAVG: 2029000 657.484 -2.44685 144.244 -2.44685 486.248 -196.678 148.417 -197.843 -1042.52 GPRESSAVG: 2029000 662.83 -1.64131 139.421 -17.2671 482.554 -197.227 150.828 -202.908 -1049.73 TIMING: 2029000 CPU: 17654.2, 0.0229831/step Wall: 17654.2, 0.0229831/step, 33.3893 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2029000 6505.4578 12176.4067 5048.9569 256.7853 -113015.9719 1018.8683 1.6126 0.0000 35174.6550 -52833.2293 308.1785 -88007.8843 -52650.2421 309.8122 -12571.0707 -459.6714 458014.4876 33.7366 31.8848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2029000 WRITING COORDINATES TO DCD FILE AT STEP 2029000 WRITING COORDINATES TO RESTART FILE AT STEP 2029000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2029000 FINISHED WRITING RESTART VELOCITIES SMD 2029100 -16.1403 -3.38388 -14.6706 0 0 -84.1931 PRESSURE: 2029100 -11528.1 50.7595 128.89 50.7595 -11698.5 -458.334 136.238 -467.548 -13373.8 GPRESSURE: 2029100 951.12 -84.1233 41.2613 -176.727 627.236 -148.173 -135.448 -215.551 -1327.25 PRESSAVG: 2029100 643.003 -105.692 102.975 -105.692 590.061 -75.9207 107.603 -88.1584 -1248.79 GPRESSAVG: 2029100 640.657 -105.392 91.411 -103.512 586.134 -74.9216 113.435 -80.2245 -1246.09 ENERGY: 2029100 6389.2899 12143.4898 5024.1451 240.2096 -113462.5068 1395.0484 1.3762 0.0000 35395.2652 -52873.6826 310.1113 -88268.9477 -52688.3628 309.9143 -12200.1224 83.7016 456742.9811 -5.2429 -6.4331 SMD 2029200 -16.0932 -3.3128 -14.7154 0 0 -68.9943 PRESSURE: 2029200 -11599.7 199.954 155.988 199.954 -11434.6 -452.391 162.76 -453.873 -12656.1 GPRESSURE: 2029200 693.812 -108.754 1.3326 -106.784 725.569 -301.963 134.442 -356.646 -823.97 PRESSAVG: 2029200 648.705 28.6946 123.289 28.6946 516.75 -176.678 130.946 -181.755 -1148.1 GPRESSAVG: 2029200 638.157 22.5222 132.976 27.8124 513.907 -176.079 128.663 -179.821 -1143.24 ENERGY: 2029200 6412.3238 12226.4926 5057.5586 235.4578 -113432.4523 1209.6334 2.1027 0.0000 35369.4030 -52919.4804 309.8847 -88288.8834 -52727.0315 309.6979 -11896.8051 198.4701 456767.4249 5.7844 2.9400 SMD 2029300 -16.3566 -3.321 -14.7511 0 0 -56.929 PRESSURE: 2029300 -11620 -164.131 348.335 -164.131 -11899.2 -461.745 353.136 -462.898 -13662 GPRESSURE: 2029300 639.58 -175.119 131.515 18.6769 379.976 -369.334 196.827 -110.47 -1766.79 PRESSAVG: 2029300 607.216 7.91544 150.473 7.91544 529.881 -232.016 156.247 -233.547 -1075.06 GPRESSAVG: 2029300 607.634 9.80379 159.91 20.229 535.869 -246.598 150.689 -236.381 -1082.69 ENERGY: 2029300 6420.5638 12287.0067 5025.9772 244.9689 -113071.7018 1074.6224 2.7761 0.0000 35081.3061 -52934.4807 307.3606 -88015.7868 -52746.3368 309.3581 -12393.7316 -249.0780 457214.8927 20.6786 20.2705 SMD 2029400 -16.1698 -3.29373 -15.235 0 -0 110.834 PRESSURE: 2029400 -11000 -44.1728 488.84 -44.1728 -11407.2 -78.3145 492.955 -78.8869 -13003.2 GPRESSURE: 2029400 748.279 40.028 353.629 -72.6701 536.618 -225.945 420.121 166.117 -1223.8 PRESSAVG: 2029400 708.441 -17.3192 287.593 -17.3192 607.095 -100.346 293.6 -102.817 -1313.6 GPRESSAVG: 2029400 711.212 -24.9488 277.523 -18.2926 609.93 -96.6386 293.654 -106.4 -1313.15 ENERGY: 2029400 6340.6791 12264.7967 5048.5649 257.3998 -113181.1632 1047.7338 1.8549 0.0000 35232.3267 -52987.8072 308.6837 -88220.1339 -52800.1679 308.4356 -11803.4497 20.3652 457020.8534 0.6456 2.6637 SMD 2029500 -15.9481 -3.26221 -15.3158 0 -0 138.548 PRESSURE: 2029500 -10964 46.498 -118.769 46.498 -11312.9 -62.7049 -121.433 -60.5818 -12648.3 GPRESSURE: 2029500 739.644 181.962 -190.847 39.6864 627.278 -17.7261 -136.396 -25.1992 -889.079 PRESSAVG: 2029500 683.651 110.335 115.888 110.335 579.511 -82.4532 113.939 -78.5962 -1230.93 GPRESSAVG: 2029500 688.092 123.068 115.761 111.627 576.279 -80.0763 118.336 -74.5085 -1233.63 ENERGY: 2029500 6430.9369 12250.5053 4990.1910 227.9808 -113659.2312 1417.9606 1.3288 0.0000 35355.8159 -52984.5119 309.7657 -88340.3278 -52793.8158 309.3189 -11641.7171 159.2812 456708.6855 10.7451 10.2475 SMD 2029600 -16.1851 -3.26229 -14.7389 0 0 -62.2175 PRESSURE: 2029600 -10557.3 -169.83 291.665 -169.83 -11582.2 -80.1871 302.478 -74.7487 -13114 GPRESSURE: 2029600 1250.33 -176.292 252.201 -93.6109 704.614 -314.43 355.405 -92.0778 -958.83 PRESSAVG: 2029600 741.978 66.4584 153.447 66.4584 463.084 -38.0681 156.4 -34.3849 -1203.82 GPRESSAVG: 2029600 739.345 68.2273 158.671 54.555 473.55 -38.6166 150.633 -43.576 -1196.28 ENERGY: 2029600 6490.6219 12184.7297 5076.7116 241.2929 -113477.4663 1282.0128 1.5885 0.0000 35164.8469 -53035.6618 308.0925 -88200.5087 -52853.7523 309.2396 -11751.1587 332.0379 457368.2816 0.4138 5.5397 SMD 2029700 -16.5211 -3.49638 -14.468 0 0 -156.678 PRESSURE: 2029700 -11367 109.093 70.3672 109.093 -12034 102.232 87.9926 106.315 -13525.2 GPRESSURE: 2029700 707.776 46.5565 192.86 133.46 396.168 23.2382 268.79 -85.9602 -1254.04 PRESSAVG: 2029700 687.596 93.9099 172.547 93.9099 446.445 -53.5848 186.714 -46.6289 -1164.53 GPRESSAVG: 2029700 693.77 82.7797 168.229 97.6924 444.589 -53.2426 194.587 -42.186 -1162.28 ENERGY: 2029700 6387.9407 12254.8430 5056.7606 255.7172 -113292.0564 1113.8252 2.1110 0.0000 35188.9706 -53031.8881 308.3039 -88220.8587 -52841.6577 309.0315 -12308.7261 -50.0320 456860.5982 -10.1642 -7.9726 SMD 2029800 -16.6366 -3.693 -14.3765 0 0 -188.819 PRESSURE: 2029800 -11195.8 -372.537 -92.1946 -372.537 -12116.2 -119.769 -76.3998 -117.815 -13352.4 GPRESSURE: 2029800 986.609 -212.927 2.83678 -130.011 359.06 46.7966 63.4799 230.314 -1033.06 PRESSAVG: 2029800 708.505 -31.2429 260.372 -31.2429 436.54 -93.0923 275.421 -90.0391 -1071.02 GPRESSAVG: 2029800 711.266 -23.0491 266.539 -28.3664 431.059 -91.2206 268.732 -84.6692 -1072.04 ENERGY: 2029800 6432.5673 12161.8167 5136.1392 251.1330 -113523.4767 1390.8255 2.3567 0.0000 35069.6156 -53079.0227 307.2582 -88148.6383 -52899.4417 308.6378 -12221.4557 104.2019 456335.2980 24.6740 23.4282 SMD 2029900 -16.4775 -4.29676 -14.7294 0 0 -66.5736 PRESSURE: 2029900 -11876.8 -104.264 390.338 -104.264 -12037.1 -89.0709 407.567 -86.5009 -13756.4 GPRESSURE: 2029900 388.628 -130.549 247.61 -53.0255 154.761 92.9104 463.829 190.296 -1626.83 PRESSAVG: 2029900 807.746 35.9669 234.899 35.9669 464.675 -100.419 252.102 -98.2372 -1276.91 GPRESSAVG: 2029900 798.324 26.6202 219.531 38.718 465.452 -104.397 254.151 -102.623 -1280.96 ENERGY: 2029900 6476.0277 12203.5288 5021.3416 241.7114 -113369.0764 1083.5354 3.4393 0.0000 35161.1741 -53178.3182 308.0603 -88339.4922 -52993.3765 308.8438 -12556.7459 -361.1469 456011.2697 -1.4977 -5.7267 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2030000 -16.7899 -4.67611 -15.2426 0 -0 111.385 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2030000 -11141.3 -39.3166 234.991 -39.3166 -11410.8 -6.36907 248.917 -6.32373 -12641.1 GPRESSURE: 2030000 1524.61 -74.8168 85.953 130.443 881.195 69.4059 31.1564 95.2276 -532.08 PRESSAVG: 2030000 813.571 -26.9062 189.837 -26.9062 450.608 -52.9678 205.758 -49.0123 -1335.72 GPRESSAVG: 2030000 823.363 -19.4534 198.454 -28.1737 452.132 -47.7255 204.577 -51.9568 -1335.5 TIMING: 2030000 CPU: 17677.1, 0.0229205/step Wall: 17677.1, 0.0229205/step, 33.292 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030000 6411.5290 12198.2930 5021.5846 277.9923 -113716.8479 1429.2760 3.1684 0.0000 35235.4612 -53139.5435 308.7112 -88375.0047 -52959.3350 309.0792 -11731.1034 624.5767 454762.7225 -23.8459 -20.0030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2030000 WRITING COORDINATES TO DCD FILE AT STEP 2030000 WRITING COORDINATES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART VELOCITIES SMD 2030100 -17.275 -4.87684 -15.1204 0 -0 68.5637 PRESSURE: 2030100 -12100 298.838 376.569 298.838 -11695 -269.34 391.379 -265.021 -13414.9 GPRESSURE: 2030100 450.987 211.403 308.976 57.0388 413.005 -177.024 74.3384 -185.587 -1421.01 PRESSAVG: 2030100 728.902 22.0523 206.352 22.0523 601.532 -96.3477 220.316 -97.7322 -1307.9 GPRESSAVG: 2030100 721.317 24.7118 204.363 20.4902 599.123 -102.77 220.212 -85.1975 -1306.03 ENERGY: 2030100 6367.3833 12210.8403 5048.9917 248.0605 -113492.1952 1260.6055 3.9596 0.0000 35190.7405 -53161.6140 308.3194 -88352.3544 -52973.8042 309.1194 -12403.3291 -185.6733 455884.7380 7.5107 4.8019 SMD 2030200 -16.7384 -4.59928 -15.0938 0 -0 58.974 PRESSURE: 2030200 -11572.1 38.26 107.908 38.26 -11667.4 -113.905 117.997 -117.776 -13188.7 GPRESSURE: 2030200 691.404 -57.6412 -51.3872 71.4961 608.079 -179.23 42.3292 -234.697 -1085.95 PRESSAVG: 2030200 694.604 -36.7795 100.605 -36.7795 603.523 -34.1583 113.318 -32.3381 -1335.7 GPRESSAVG: 2030200 698.888 -46.6654 100.279 -33.4006 598.699 -34.8633 115.793 -49.6231 -1338.37 ENERGY: 2030200 6435.7492 12197.0109 5009.5591 268.1974 -113708.4712 1559.6110 1.9167 0.0000 35115.4322 -53120.9948 307.6596 -88236.4270 -52944.9963 308.7271 -12142.7317 71.1785 456053.6825 -12.5252 -13.5954 SMD 2030300 -16.4149 -4.34717 -15.1286 0 -0 70.7289 PRESSURE: 2030300 -10982.9 -531.899 91.8837 -531.899 -10598.4 -41.7752 105.032 -47.8691 -12952.1 GPRESSURE: 2030300 1050.27 -236.7 237.84 -362.507 1307.38 -6.26272 150.916 -89.2186 -727.683 PRESSAVG: 2030300 764.797 -77.3386 101.109 -77.3386 572.424 -155.141 111.71 -159.875 -1337.41 GPRESSAVG: 2030300 759.771 -68.6769 94.9149 -76.2992 576.282 -153.828 119.162 -149.686 -1342.44 ENERGY: 2030300 6385.7436 12223.9176 5052.2790 250.2910 -113439.3846 1264.9848 2.9037 0.0000 35186.5032 -53072.7617 308.2823 -88259.2649 -52888.8662 308.5011 -11511.1542 543.3214 455594.8705 -0.0623 -2.1274 SMD 2030400 -16.5206 -4.06187 -14.6892 0 0 -82.2602 PRESSURE: 2030400 -11858.2 -86.2972 1.37117 -86.2972 -11597.4 -48.147 11.814 -68.7064 -13909.3 GPRESSURE: 2030400 288.139 -152.912 -84.6429 -63.1044 602.893 30.4102 -77.0361 -136.967 -1838.74 PRESSAVG: 2030400 654.464 52.5887 23.1638 52.5887 496.365 -113.523 35.3436 -128.584 -1282.07 GPRESSAVG: 2030400 659.715 52.2857 34.9567 52.0708 500.081 -106.794 25.2943 -126.495 -1280.43 ENERGY: 2030400 6339.7200 12200.5327 5032.6069 247.1354 -113521.1669 1118.0836 3.2473 0.0000 35532.0320 -53047.8090 311.3096 -88579.8410 -52854.2804 309.5440 -12454.9865 -315.9022 454962.3350 -43.7474 -40.2127 SMD 2030500 -16.5578 -4.05356 -14.3097 0 0 -214.456 PRESSURE: 2030500 -11325.1 -55.3226 -311.046 -55.3226 -11257.3 139.347 -299.636 131.937 -13833.6 GPRESSURE: 2030500 892.425 58.5128 1.89619 58.6641 863.712 202.069 -268.832 149.364 -1619.99 PRESSAVG: 2030500 751.101 -20.4945 33.9208 -20.4945 595.087 -89.8762 43.4614 -105.538 -1262.08 GPRESSAVG: 2030500 744.95 -19.0914 30.1612 -22.3832 594.153 -87.6552 52.0511 -110.317 -1253.41 ENERGY: 2030500 6337.6799 12129.8894 5049.0023 245.8796 -113344.3321 1027.4108 2.0645 0.0000 35672.7671 -52879.6386 312.5426 -88552.4057 -52685.4734 309.3218 -12138.6568 45.3809 454654.6157 28.0366 28.5634 SMD 2030600 -16.8813 -4.23225 -14.485 0 0 -153.898 PRESSURE: 2030600 -11578.8 -146.732 -53.8358 -146.732 -11805.3 -287.879 -36.5523 -287.796 -14089.6 GPRESSURE: 2030600 642.655 10.9117 -42.314 -93.4172 675.885 -184.805 39.8284 -149.42 -1844.29 PRESSAVG: 2030600 713.451 66.4796 138.713 66.4796 533.101 -124.323 153.413 -130.053 -1302.89 GPRESSAVG: 2030600 725.034 61.9278 139.382 67.3093 531.44 -138.795 157.046 -108.347 -1309.11 ENERGY: 2030600 6459.9519 12386.2369 4994.9636 237.3270 -113568.6630 1152.2176 2.4678 0.0000 35349.8911 -52985.6071 309.7138 -88335.4981 -52800.0299 311.1755 -12491.2419 -175.2501 454910.3477 -18.7796 -17.5467 SMD 2030700 -16.7031 -4.46104 -15.1611 0 -0 80.6215 PRESSURE: 2030700 -11796.5 159.342 508.922 159.342 -12044.8 -252.315 513.003 -245.127 -13302.6 GPRESSURE: 2030700 410.945 211.083 308.814 175.604 454.88 -179.337 201.48 -179.688 -1184.82 PRESSAVG: 2030700 698.116 95.2902 153.064 95.2902 594.361 -102.451 166.236 -99.0282 -1386.83 GPRESSAVG: 2030700 686.187 94.7441 145.887 95.0666 603.455 -87.1612 155.474 -111.017 -1379.81 ENERGY: 2030700 6472.8766 12233.0778 5055.3522 241.8104 -113213.3766 1032.4393 2.2130 0.0000 35226.0117 -52949.5957 308.6284 -88175.6074 -52769.3382 309.6000 -12381.3120 -106.3307 454850.0215 -31.4524 -30.0569 SMD 2030800 -16.5225 -4.91427 -15.2859 0 -0 123.64 PRESSURE: 2030800 -11241.6 175.848 372.032 175.848 -11566.3 -42.0777 380.306 -42.2271 -13284.2 GPRESSURE: 2030800 1094.92 93.8979 315.389 329.923 943.344 -70.4238 243.577 -65.5809 -1075.45 PRESSAVG: 2030800 781.243 90.801 125.241 90.801 567.822 1.51368 132.005 5.36666 -1311.91 GPRESSAVG: 2030800 784.966 94.9265 119.803 98.8838 563.69 0.969261 126.666 -10.4275 -1314.18 ENERGY: 2030800 6341.2573 12271.9210 5030.2392 255.5243 -113535.2897 1370.4068 1.4742 0.0000 35299.8270 -52964.6397 309.2751 -88264.4668 -52771.8278 309.6398 -12030.6761 320.9386 455082.9888 12.3861 11.4905 SMD 2030900 -16.0625 -5.11124 -15.1846 0 -0 88.0921 PRESSURE: 2030900 -11666.8 -156.687 442.875 -156.687 -12672.2 295.304 451.28 290.006 -13435.7 GPRESSURE: 2030900 639.429 49.7636 131.103 5.29092 -87.0646 246.407 277.743 372.778 -1413.42 PRESSAVG: 2030900 775.189 126.161 190.885 126.161 554.619 -37.8196 196.18 -42.9549 -1275.6 GPRESSAVG: 2030900 775.269 132.808 196.62 116.922 554.051 -49.105 197.847 -39.256 -1279.85 ENERGY: 2030900 6396.1759 12198.8458 5077.2376 241.8680 -113019.6658 886.1144 1.0060 0.0000 35372.4375 -52845.9806 309.9113 -88218.4181 -52661.3132 309.7409 -12591.5589 -287.0173 455978.9717 18.0690 16.4908 SMD 2031000 -16.1839 -4.76161 -14.863 0 0 -23.9593 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2031000 -11222.2 63.5515 116.348 63.5515 -11596 -389.51 124.879 -384.426 -13162.7 GPRESSURE: 2031000 882.517 325.374 192.626 55.9014 714.574 -105.242 -66.9145 -77.6443 -1389.93 PRESSAVG: 2031000 793.979 65.8498 74.2505 65.8498 465.914 -129.532 80.7786 -131.704 -1238.19 GPRESSAVG: 2031000 792.201 58.8644 69.6581 57.4148 461.381 -125.576 91.3059 -114.234 -1242.82 TIMING: 2031000 CPU: 17700, 0.0228878/step Wall: 17700, 0.0228878/step, 33.2382 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2031000 6434.4141 12128.3964 4951.9466 240.5540 -113286.6445 1235.7659 1.3104 0.0000 35472.0685 -52822.1886 310.7842 -88294.2571 -52636.5603 309.8022 -11993.6379 69.0529 455029.7202 7.2340 3.5861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2031000 WRITING COORDINATES TO DCD FILE AT STEP 2031000 WRITING COORDINATES TO RESTART FILE AT STEP 2031000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2031000 FINISHED WRITING RESTART VELOCITIES SMD 2031100 -16.5713 -4.40365 -14.3849 0 0 -190.413 PRESSURE: 2031100 -11244.9 157.184 10.7471 157.184 -11960.9 -425.994 26.0236 -427.166 -13404.6 GPRESSURE: 2031100 869.341 300.092 -4.77302 182.645 492.614 -101.898 35.9133 -282.507 -1490.27 PRESSAVG: 2031100 927.566 84.1419 115.273 84.1419 455.193 -37.8216 125.568 -33.4647 -1285.82 GPRESSAVG: 2031100 918.712 84.6257 117.035 98.1765 449.391 -25.8519 121.841 -36.6729 -1275.18 ENERGY: 2031100 6530.3578 12146.1096 5013.8772 234.9125 -113108.3218 987.5582 1.4023 0.0000 35322.8882 -52871.2159 309.4772 -88194.1041 -52685.6625 310.2008 -12203.4497 -42.7725 455572.0394 32.3117 30.9743 SMD 2031200 -16.5657 -4.19333 -14.0586 0 0 -304.106 PRESSURE: 2031200 -11111.2 228.768 43.3829 228.768 -11881.4 -495.134 52.5219 -494.649 -13217 GPRESSURE: 2031200 1131.39 180.365 32.4634 91.9879 281.362 -172.482 165.663 -220.149 -1409.59 PRESSAVG: 2031200 890.687 6.15957 140.664 6.15957 474.017 -78.5285 150.831 -79.9164 -1300.02 GPRESSAVG: 2031200 897.319 8.16336 140.606 0.660438 480.988 -77.7512 153.818 -85.6233 -1299.47 ENERGY: 2031200 6396.9245 12309.7063 5017.5271 254.6970 -113258.6121 1149.7883 1.2542 0.0000 35184.0792 -52944.6355 308.2610 -88128.7148 -52757.1024 309.0896 -12069.9012 1.0566 455684.7873 21.5614 26.2791 LDB: ============= START OF LOAD BALANCING ============== 17712.2 LDB: ============== END OF LOAD BALANCING =============== 17712.2 SMD 2031300 -16.8405 -4.24693 -14.3354 0 0 -208.312 PRESSURE: 2031300 -11086.9 427.98 96.9577 427.98 -12140.8 -317.545 108.151 -321.49 -13477.6 GPRESSURE: 2031300 740.922 256.675 344.103 267.166 315.015 -64.4759 239.424 -178.857 -1319.19 PRESSAVG: 2031300 808.269 76.4181 117.438 76.4181 543.869 -146.743 128.138 -148.369 -1341.38 GPRESSAVG: 2031300 811.425 76.2156 115.819 70.7898 540.529 -155.781 125.829 -150.17 -1347.96 ENERGY: 2031300 6397.9230 12215.6307 5081.3498 262.2387 -113575.0906 1356.0422 1.8093 0.0000 35272.4213 -52987.6756 309.0350 -88260.0969 -52804.5630 309.1581 -12235.0685 -87.7505 455925.9954 3.5846 1.3328 LDB: ============= START OF LOAD BALANCING ============== 17714.5 LDB: TIME 17714.5 LOAD: AVG 1.50885 MAX 1.55525 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22514 LDB: TIME 17714.5 LOAD: AVG 1.50885 MAX 1.55525 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22514 LDB: ============== END OF LOAD BALANCING =============== 17714.5 SMD 2031400 -16.3769 -4.40574 -14.9068 0 0 -10.13 PRESSURE: 2031400 -11596.2 -59.3497 -83.209 -59.3497 -11818.4 -295.133 -73.2609 -298.818 -13704 GPRESSURE: 2031400 678.57 -80.9881 187.596 16.941 453.063 -290.329 -23.2032 -73.0709 -1409.72 PRESSAVG: 2031400 788.798 56.4068 86.1124 56.4068 490.823 -178.225 97.1681 -179.155 -1191.18 GPRESSAVG: 2031400 790.004 52.2529 88.1166 59.7752 486.925 -185.707 95.3671 -178.35 -1182.17 ENERGY: 2031400 6463.9954 12271.3336 4988.9692 242.1403 -113598.8097 1249.0047 2.9058 0.0000 35342.7601 -53037.7006 309.6513 -88380.4607 -52842.9578 309.2481 -12372.8720 -92.6972 456621.1877 29.4802 31.5854 SMD 2031500 -16.7859 -4.14931 -15.1203 0 -0 63.6931 PRESSURE: 2031500 -11378.1 -193.303 -129.833 -193.303 -11743.5 -220.643 -120.662 -225.329 -13064.9 GPRESSURE: 2031500 674.584 -2.76256 -208.378 77.8912 350.984 -143.119 -7.36043 -109.291 -1253.99 PRESSAVG: 2031500 845.94 60.1534 99.0477 60.1534 432.05 -221.393 109.793 -226.159 -1272.18 GPRESSAVG: 2031500 848.345 66.6552 103.465 59.5682 439.445 -213.821 104.981 -228.897 -1280.68 ENERGY: 2031500 6345.6836 12220.7889 5094.9960 266.7784 -113131.3426 1084.4739 2.3504 0.0000 35100.3526 -53015.9190 307.5275 -88116.2716 -52828.8461 309.0716 -12062.1580 -76.1400 457028.5824 1.9356 2.3703 SMD 2031600 -17.3924 -3.94497 -15.2506 0 -0 108.589 PRESSURE: 2031600 -11453.6 369.865 376.695 369.865 -11553.3 -536.578 393.115 -543.163 -13885.8 GPRESSURE: 2031600 547.437 201.681 113.227 303.482 495.565 -393.399 153.648 -272.455 -1508.5 PRESSAVG: 2031600 790.545 50.1448 97.6842 50.1448 474.162 -193.988 107.266 -202.05 -1331.9 GPRESSAVG: 2031600 789.041 46.702 84.7939 59.7443 474.867 -198.599 103.233 -202.448 -1334.27 ENERGY: 2031600 6406.7093 12363.6715 5027.8438 235.7142 -113566.4642 1400.8794 1.5178 0.0000 35134.5303 -52995.5979 307.8269 -88130.1282 -52806.1281 309.0868 -12297.5457 -155.1649 455604.1028 -22.3960 -23.4554 SMD 2031700 -16.9453 -4.18215 -15.2034 0 -0 91.8345 PRESSURE: 2031700 -11351 128.615 334.879 128.615 -11730.6 -181.329 338.619 -186.296 -13631.4 GPRESSURE: 2031700 700.191 -27.8473 351.947 27.5923 311.983 -177.728 359.828 -148.884 -1065.5 PRESSAVG: 2031700 842.398 -24.0681 43.4892 -24.0681 521.281 -187.434 54.2377 -191.95 -1358.06 GPRESSAVG: 2031700 844.488 -25.5347 55.7443 -22.6019 520.676 -192.632 64.6146 -183.09 -1350.75 ENERGY: 2031700 6435.9808 12131.3570 5056.0730 255.1051 -113300.9617 1175.6670 1.2077 0.0000 35293.8836 -52951.6876 309.2231 -88245.5711 -52759.3541 309.7027 -12237.6436 -17.7744 454859.6915 1.8737 4.8058 SMD 2031800 -16.341 -4.5505 -14.779 0 0 -55.9233 PRESSURE: 2031800 -11346.1 197.558 5.57551 197.558 -11961 -493.192 14.779 -500.395 -13373 GPRESSURE: 2031800 772.923 35.4865 68.2367 10.7056 207.751 -295.031 100.299 -330.826 -1226.48 PRESSAVG: 2031800 830.568 65.2094 4.78398 65.2094 521.918 -250.063 12.6746 -254.562 -1289.86 GPRESSAVG: 2031800 830.469 75.0919 5.1055 56.6811 521.5 -250.466 18.7662 -255.987 -1291.09 ENERGY: 2031800 6438.4235 12145.3051 5034.2941 249.9543 -113487.5638 1303.9479 1.8421 0.0000 35325.4813 -52988.3156 309.4999 -88313.7968 -52797.1813 310.0966 -12226.6818 -81.9352 455823.2050 20.8754 20.2925 SMD 2031900 -16.4619 -4.66751 -14.3897 0 0 -191.518 PRESSURE: 2031900 -10894.9 2.31351 151.751 2.31351 -12085.5 -681.567 164.854 -687.174 -13783.7 GPRESSURE: 2031900 1050.52 -12.5675 247.69 15.3123 627.441 -417.127 340.363 -343.385 -1575.72 PRESSAVG: 2031900 888.728 85.1994 104.076 85.1994 465.902 -221.119 113.356 -228.158 -1316.17 GPRESSAVG: 2031900 879.444 81.166 98.0128 89.7363 467.897 -213.661 108.167 -229.319 -1320.79 ENERGY: 2031900 6439.9968 12234.4202 5081.3253 246.8104 -113526.6055 1414.3308 1.8261 0.0000 35083.1950 -53024.7007 307.3771 -88107.8958 -52844.3478 308.8988 -12254.6996 34.0813 455854.3899 12.8210 8.8504 SMD 2032000 -16.6706 -4.42168 -14.5897 0 0 -122.393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2032000 -11509.4 277.748 10.3091 277.748 -11930.9 -657.677 24.4054 -663.641 -13896.1 GPRESSURE: 2032000 573.51 232.303 132.757 208.548 292.94 -355.323 114.165 -309.733 -1429.47 PRESSAVG: 2032000 801.228 74.5856 -1.52552 74.5856 625.788 -121.105 13.7185 -126.418 -1327.15 GPRESSAVG: 2032000 803.711 67.009 0.443315 69.6802 623.03 -110.235 19.6376 -124.967 -1324.41 TIMING: 2032000 CPU: 17722.9, 0.0229592/step Wall: 17722.9, 0.0229592/step, 33.3355 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2032000 6394.4451 12229.1555 5074.1971 266.1308 -113590.7990 1252.6701 1.7828 0.0000 35368.0282 -53004.3894 309.8727 -88372.4176 -52818.8581 309.8701 -12445.4887 -187.6723 455534.0750 33.2905 34.1106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2032000 WRITING COORDINATES TO DCD FILE AT STEP 2032000 WRITING COORDINATES TO RESTART FILE AT STEP 2032000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2032000 FINISHED WRITING RESTART VELOCITIES SMD 2032100 -16.8814 -4.24979 -14.8415 0 0 -35.2554 PRESSURE: 2032100 -11437 -263.547 161.058 -263.547 -11340.2 -352.002 175.616 -359.46 -13074.4 GPRESSURE: 2032100 615.988 126.303 344.124 -105.606 787.748 -179.085 71.8877 -171.044 -1095.6 PRESSAVG: 2032100 817.155 32.8966 118.47 32.8966 511.426 -58.5845 132.798 -62.7171 -1338.18 GPRESSAVG: 2032100 820.038 34.7562 120.807 44.6948 503.979 -63.4175 119.073 -77.9355 -1339.95 ENERGY: 2032100 6409.2926 12248.6967 5028.2811 243.5946 -113364.4682 1376.7261 2.6247 0.0000 35221.0991 -52834.1533 308.5854 -88055.2524 -52651.9073 310.2418 -11950.5208 102.7108 454497.4689 -3.1997 -5.3129 SMD 2032200 -16.834 -4.14951 -15.2383 0 -0 102.251 PRESSURE: 2032200 -11396.4 -587.934 59.9621 -587.934 -11865.4 -290.514 74.9455 -297.516 -12979.4 GPRESSURE: 2032200 743.514 -471.601 74.7403 -313.481 640.745 -369.202 122.257 -83.4826 -1184.14 PRESSAVG: 2032200 699.415 93.6848 161.49 93.6848 417.464 -145.426 177.324 -153.219 -1269.65 GPRESSAVG: 2032200 696.037 101.804 161.154 77.2387 436.547 -149.462 166.899 -152.502 -1274.24 ENERGY: 2032200 6361.4628 12219.2215 5057.8861 262.5517 -113190.3469 1058.4325 1.8808 0.0000 35352.7785 -52876.1329 309.7391 -88228.9114 -52684.5274 310.4766 -12080.3682 66.7078 455857.6043 -50.9237 -47.2192 SMD 2032300 -16.8958 -3.8779 -15.1991 0 -0 88.2759 PRESSURE: 2032300 -12133.2 -68.6682 -124.87 -68.6682 -12176.1 -227.642 -118.115 -235.028 -13891 GPRESSURE: 2032300 108.445 -37.8291 -218.259 207.193 -25.5503 -298.265 25.2985 -190.005 -1896.03 PRESSAVG: 2032300 774.781 -31.9553 102.684 -31.9553 406.396 -5.73698 111.737 -10.4066 -1276.29 GPRESSAVG: 2032300 777.337 -39.1287 96.1924 -18.6826 398.096 -12.6891 123.828 4.65188 -1267.87 ENERGY: 2032300 6483.2390 12213.3512 5081.1029 266.6330 -113250.3112 1037.5013 0.5915 0.0000 35196.4512 -52971.4412 308.3694 -88167.8924 -52791.9117 309.2719 -12733.4205 -604.3799 456212.2922 -31.7041 -30.8137 SMD 2032400 -16.9069 -4.10976 -14.8522 0 0 -32.5692 PRESSURE: 2032400 -11797.6 -363.028 82.336 -363.028 -11693.8 124.877 90.3579 130.316 -12641.6 GPRESSURE: 2032400 627.803 -249.37 257.715 -320.62 655.572 -13.9045 247.872 -60.1067 -825.512 PRESSAVG: 2032400 721.404 58.7659 47.0271 58.7659 484.089 -165.176 54.7403 -165.127 -1100.78 GPRESSAVG: 2032400 712.112 65.9816 54.1687 45.8769 479.781 -157.68 65.0665 -177.014 -1103.93 ENERGY: 2032400 6377.7520 12209.1827 5107.6033 245.6578 -113251.4267 1078.3966 0.7770 0.0000 35077.5942 -53154.4630 307.3281 -88232.0573 -52983.6614 308.7300 -12044.3239 152.6212 456440.1355 34.9032 29.3225 SMD 2032500 -17.1199 -4.24036 -14.5118 0 0 -151.187 PRESSURE: 2032500 -11483.8 -22.0912 60.7222 -22.0912 -12089.1 -142.088 73.7119 -140.126 -13163.4 GPRESSURE: 2032500 683.232 140.645 171.842 24.5328 475.748 -229.456 3.38653 -214.312 -1088.21 PRESSAVG: 2032500 692.594 43.9623 102.707 43.9623 451.156 -83.428 112.092 -81.4557 -1160.25 GPRESSAVG: 2032500 691.718 42.1992 99.6506 51.5262 453.505 -78.167 107.735 -82.1569 -1161.05 ENERGY: 2032500 6402.2993 12068.6734 5078.7544 252.6669 -113359.2160 1162.3367 1.4461 0.0000 35295.0857 -53097.9536 309.2336 -88393.0393 -52912.6254 308.8242 -12245.4630 23.5900 455988.2389 -5.4989 -5.2752 SMD 2032600 -16.9081 -4.30206 -14.5786 0 0 -128.335 PRESSURE: 2032600 -11072.3 30.2318 450.401 30.2318 -11745.7 73.5903 463.684 71.9149 -12935.7 GPRESSURE: 2032600 790.79 174.639 345.855 -44.9041 322.419 -74.9822 178.669 93.1082 -1276.86 PRESSAVG: 2032600 873.447 -61.6521 211.802 -61.6521 330.88 -4.85493 224.398 -7.80268 -1220.72 GPRESSAVG: 2032600 874.265 -59.6326 216.714 -70.5376 339.358 -7.35838 215.323 -10.2381 -1223.52 ENERGY: 2032600 6404.8580 12073.7236 5089.0287 242.3731 -113200.9924 1076.1132 1.0348 0.0000 35242.8604 -53071.0005 308.7760 -88313.8609 -52892.9991 309.2968 -11917.8804 -54.5494 455868.4009 -5.4647 -3.2980 SMD 2032700 -16.598 -3.89165 -15.2088 0 -0 90.2695 PRESSURE: 2032700 -11958.6 -1.85685 77.1435 -1.85685 -11793.7 100.137 77.8614 99.5906 -13185.1 GPRESSURE: 2032700 265.6 -200.715 -11.4668 -68.161 341.365 -53.2784 -52.0252 -43.2687 -1315.16 PRESSAVG: 2032700 731.099 -48.8341 111.844 -48.8341 584.726 -29.2581 118.732 -28.7461 -1265.03 GPRESSAVG: 2032700 737.836 -71.1339 105.794 -40.1524 577.752 -27.3754 126.456 -16.247 -1259.17 ENERGY: 2032700 6431.2183 12235.6183 5018.6303 244.8343 -113450.1626 1156.3868 0.7932 0.0000 35350.0581 -53012.6232 309.7152 -88362.6813 -52825.4114 309.4755 -12312.4735 -236.0661 455719.2712 16.9326 18.8070 SMD 2032800 -16.4411 -3.8331 -15.5351 0 -0 203.249 PRESSURE: 2032800 -11068.2 -66.1572 98.1334 -66.1572 -11318.3 70.0854 97.8719 72.2132 -12823.2 GPRESSURE: 2032800 1070.05 -33.7205 3.01959 -156.489 523.669 18.464 88.3267 272.861 -632.358 PRESSAVG: 2032800 791.775 -59.5931 73.7346 -59.5931 501.837 -36.6826 72.6525 -35.5917 -1287.8 GPRESSAVG: 2032800 790.034 -44.2534 77.3805 -61.8272 506.177 -36.2175 74.6757 -43.7599 -1275.87 ENERGY: 2032800 6352.1578 12304.1841 4998.7030 261.6220 -113188.2859 1096.0925 1.2641 0.0000 35122.4731 -53051.7894 307.7213 -88174.2624 -52861.4840 309.1537 -11736.5897 320.4553 455822.0393 1.9357 6.7789 SMD 2032900 -16.6575 -4.05525 -15.2297 0 -0 96.805 PRESSURE: 2032900 -11184.8 -143.7 447.194 -143.7 -11280.7 160.839 458.181 162.317 -13470.3 GPRESSURE: 2032900 927.752 54.4372 275.139 28.9157 561.307 138.838 320.128 154.711 -1193.13 PRESSAVG: 2032900 701.625 15.2847 127.275 15.2847 464.834 46.7739 132.917 51.0898 -1236.01 GPRESSAVG: 2032900 707.154 0.450817 125.561 18.0567 471.134 41.0743 129.662 54.861 -1247.16 ENERGY: 2032900 6406.5750 12341.8614 5064.0788 239.2660 -113230.6966 1150.0343 2.2403 0.0000 35039.7292 -52986.9115 306.9963 -88026.6407 -52805.3301 309.2544 -11978.6023 98.6412 455872.6978 -23.1846 -22.9582 SMD 2033000 -16.6024 -3.9164 -14.993 0 -0 14.2461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2033000 -11707.4 -136.702 294.109 -136.702 -12102.9 -329.947 301.284 -332.772 -13686.5 GPRESSURE: 2033000 886.117 -75.25 68.7696 14.9289 384.583 -236.353 429.291 -257.237 -1125.31 PRESSAVG: 2033000 706.077 -94.4999 96.0166 -94.4999 511.286 -68.7323 104.051 -69.6773 -1275.1 GPRESSAVG: 2033000 705.401 -74.1832 97.1014 -82.6494 508.147 -76.6588 100.453 -66.3727 -1271.02 TIMING: 2033000 CPU: 17745.8, 0.0228577/step Wall: 17745.8, 0.0228577/step, 33.1818 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2033000 6266.4964 12344.8408 5106.6161 251.8516 -113375.2712 1132.2050 1.3052 0.0000 35316.3398 -52955.6162 309.4198 -88271.9560 -52767.4362 310.0482 -12498.9566 48.4647 455809.5496 -19.2470 -19.1561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2033000 WRITING COORDINATES TO DCD FILE AT STEP 2033000 WRITING COORDINATES TO RESTART FILE AT STEP 2033000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2033000 FINISHED WRITING RESTART VELOCITIES SMD 2033100 -16.2853 -3.85065 -15.0132 0 -0 20.9087 PRESSURE: 2033100 -11713.5 -199.629 -11.8134 -199.629 -12417.7 -84.6201 -8.39888 -90.7952 -13401.6 GPRESSURE: 2033100 685.41 -173.222 114.622 -179.716 120.438 80.8002 136.105 -58.0636 -1065.36 PRESSAVG: 2033100 773.884 -50.0919 101.695 -50.0919 526.414 -184.868 106.555 -191.011 -1371.19 GPRESSAVG: 2033100 772.387 -55.9265 107.285 -65.0512 524.769 -180.321 119.154 -191.718 -1377.29 ENERGY: 2033100 6295.5872 12241.0213 5068.6507 253.5511 -113504.4634 1228.7294 1.4821 0.0000 35299.9273 -53115.5143 309.2760 -88415.4416 -52934.3067 309.5140 -12510.9349 -86.5032 455534.0907 -23.6309 -26.7117 SMD 2033200 -16.2285 -4.17293 -15.3716 0 -0 145.086 PRESSURE: 2033200 -11606.1 -421.82 -218.727 -421.82 -12138.6 -111.113 -211.579 -117.252 -13690.4 GPRESSURE: 2033200 590.609 -259.703 -120.634 -301.009 424.1 -208.292 15.2331 -223.844 -1548.05 PRESSAVG: 2033200 738.125 -70.4532 -9.48946 -70.4532 426.435 17.6802 -4.84245 13.5159 -1082.14 GPRESSAVG: 2033200 728.169 -77.8227 -4.52252 -64.6953 413.523 14.7209 -14.9356 17.0503 -1082.49 ENERGY: 2033200 6330.6808 12167.1615 5019.2184 244.1393 -113412.7977 1185.0045 1.5078 0.0000 35314.1696 -53150.9157 309.4008 -88465.0853 -52966.5071 308.5572 -12478.3633 -177.7811 456746.7925 27.4740 19.7340 SMD 2033300 -16.6271 -4.56301 -15.2343 0 -0 97.0138 PRESSURE: 2033300 -11388.6 -218.294 -38.8399 -218.294 -12047.2 23.5736 -31.1622 19.8186 -12937.1 GPRESSURE: 2033300 578.359 -129.972 -50.2442 -65.4777 516.41 18.4996 59.5824 166.859 -1017.41 PRESSAVG: 2033300 687.273 -130.598 -29.5028 -130.598 360.074 -48.491 -22.6645 -53.0868 -1060.67 GPRESSAVG: 2033300 687.592 -119.518 -33.3712 -134.081 367.292 -40.277 -16.4642 -55.9827 -1062.39 ENERGY: 2033300 6264.7327 12296.5906 5077.3730 250.0347 -113579.6275 1431.5808 1.7877 0.0000 35117.3633 -53140.1647 307.6765 -88257.5280 -52960.2374 308.0490 -12124.3129 25.7869 455947.1250 -4.4408 -2.5012 SMD 2033400 -17.0236 -4.51832 -15.2898 0 -0 115.953 PRESSURE: 2033400 -11103.1 -204.947 81.2486 -204.947 -12050.3 -236.522 90.4884 -237.367 -12855.9 GPRESSURE: 2033400 697.26 -157.38 49.1541 -94.9482 13.5658 -194.46 8.24875 -124.745 -1336.79 PRESSAVG: 2033400 740.807 -41.2487 12.5814 -41.2487 488.971 -18.0703 22.0926 -19.2056 -1222.02 GPRESSAVG: 2033400 742.924 -47.6126 6.04667 -43.0942 482.814 -30.9799 20.1635 -16.9533 -1215.61 ENERGY: 2033400 6210.4211 12182.4144 5129.1314 248.5599 -113328.9750 1226.5671 1.9735 0.0000 35184.3772 -53145.5304 308.2636 -88329.9076 -52955.1033 308.5722 -12003.1190 -208.6538 456145.9097 2.5868 3.3752 SMD 2033500 -17.0872 -4.65037 -15.3493 0 -0 136.271 PRESSURE: 2033500 -11692.5 -275.113 123.211 -275.113 -11534.3 -119.549 137.262 -127.343 -12623.5 GPRESSURE: 2033500 474.179 -54.9697 201.153 64.4527 486.892 30.0793 222.878 -46.4628 -1113.97 PRESSAVG: 2033500 645.93 -11.4395 53.2973 -11.4395 395.702 -98.2534 65.0311 -107.801 -1065.07 GPRESSAVG: 2033500 647.925 -13.2775 56.9679 -3.57379 402.474 -94.9642 70.4447 -112.839 -1066.37 ENERGY: 2033500 6377.5701 12224.9211 5069.8381 280.1862 -113305.3609 1021.6160 1.8268 0.0000 35205.8001 -53123.6026 308.4513 -88329.4027 -52940.3667 308.4119 -11950.0817 -50.9671 455727.9476 -7.8131 -5.3226 SMD 2033600 -16.6826 -4.75725 -15.451 0 -0 171.28 PRESSURE: 2033600 -10935.8 -24.044 71.5322 -24.044 -11626.3 111.999 78.0677 103.59 -13195.2 GPRESSURE: 2033600 1119.14 85.6246 168.96 2.96486 682.567 166.607 210.05 132.713 -1112.73 PRESSAVG: 2033600 653.229 -32.1893 123.311 -32.1893 555.29 19.3197 134.265 13.6639 -1188.11 GPRESSAVG: 2033600 663.248 -19.7155 120.444 -44.1757 564.242 30.144 127.075 10.9918 -1188.84 ENERGY: 2033600 6287.2271 12190.9007 5011.7906 250.2521 -113389.1499 1228.7811 1.3779 0.0000 35330.0550 -53088.7654 309.5400 -88418.8204 -52895.9324 308.8215 -11919.0970 229.6568 454992.1740 6.8036 12.8828 SMD 2033700 -16.4488 -4.43919 -15.5933 0 -0 220.357 PRESSURE: 2033700 -12224.8 -200.701 -33.266 -200.701 -12254.8 329.416 -33.5979 330.275 -13834.2 GPRESSURE: 2033700 -85.3162 -247.358 198.34 -89.6211 -254.586 112.544 71.709 375.987 -1734.93 PRESSAVG: 2033700 850.977 -9.9328 44.7872 -9.9328 498.762 50.7629 47.8883 46.6548 -1230.84 GPRESSAVG: 2033700 843.585 -24.6268 41.9498 -17.4617 493.395 39.5153 54.9882 55.6905 -1231.11 ENERGY: 2033700 6307.7394 12121.8227 5027.8720 249.0042 -113025.6598 934.8501 0.7631 0.0000 35302.5765 -53081.0319 309.2992 -88383.6084 -52893.6205 309.2374 -12771.2540 -691.6097 456409.0104 39.6324 35.2903 SMD 2033800 -16.7604 -4.43215 -15.1162 0 -0 54.2567 PRESSURE: 2033800 -11251.5 -32.7473 414.989 -32.7473 -11234.3 -48.4519 424.228 -51.5418 -13284.8 GPRESSURE: 2033800 925.225 90.389 285.858 30.384 876.221 -63.3622 192.468 32.7106 -1125.54 PRESSAVG: 2033800 686.488 1.88058 7.61344 1.88058 510.385 42.6399 9.40743 42.2642 -1201.4 GPRESSAVG: 2033800 687.32 16.6955 13.573 7.97477 509.773 53.0748 8.90035 35.1095 -1200.38 ENERGY: 2033800 6322.8045 12128.7750 5071.0157 266.6092 -113431.3231 1372.2376 1.5345 0.0000 35093.6937 -53174.6529 307.4691 -88268.3466 -52993.6288 309.2546 -11923.5113 225.3016 455405.8006 -1.5106 -1.0973 SMD 2033900 -17.1014 -4.16812 -15.1185 0 -0 54.7233 PRESSURE: 2033900 -11497.6 -46.6086 -122.267 -46.6086 -11622.5 133.638 -104.426 137.952 -13082.8 GPRESSURE: 2033900 669.886 116.026 119.095 55.773 654.298 33.2675 10.9292 259.941 -1076.68 PRESSAVG: 2033900 706.088 13.4517 115.853 13.4517 460.128 -76.9767 128.566 -77.5676 -1133.4 GPRESSAVG: 2033900 708.386 5.71266 110.965 11.9063 459.583 -69.613 132.883 -77.8526 -1124.44 ENERGY: 2033900 6348.9910 12193.9220 5057.3638 253.9811 -113527.8964 1360.7864 2.6924 0.0000 35037.9766 -53272.1831 306.9810 -88310.1597 -53085.2235 308.3285 -12067.6415 82.5011 455945.7160 10.9398 14.5106 SMD 2034000 -17.0438 -4.29509 -15.271 0 -0 107.348 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2034000 -11278.1 -137.424 -231.986 -137.424 -11853.5 -220.694 -219.088 -215.492 -13624.7 GPRESSURE: 2034000 712.979 84.3404 -27.4905 -73.6159 444.824 -37.53 -93.0481 -93.9687 -1265.19 PRESSAVG: 2034000 793.54 27.9029 -30.5094 27.9029 457.629 -27.1778 -13.7613 -21.8811 -1220.41 GPRESSAVG: 2034000 791.471 27.5289 -25.6189 29.9001 455.593 -44.3001 -26.7589 -11.4891 -1228.44 TIMING: 2034000 CPU: 17768.7, 0.0228517/step Wall: 17768.7, 0.0228517/step, 33.1667 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2034000 6319.2718 12202.2650 5102.8351 244.3136 -113174.8695 1050.5819 2.1877 0.0000 34948.0923 -53305.3220 306.1934 -88253.4143 -53124.9894 307.4414 -12252.1063 -35.7973 455201.0147 10.2541 6.2094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2034000 WRITING COORDINATES TO DCD FILE AT STEP 2034000 WRITING COORDINATES TO RESTART FILE AT STEP 2034000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2034000 FINISHED WRITING RESTART VELOCITIES SMD 2034100 -16.3562 -4.26088 -15.061 0 -0 34.0456 PRESSURE: 2034100 -11307 -214.43 46.0653 -214.43 -11685.3 -170.103 52.3264 -164.522 -13136.9 GPRESSURE: 2034100 1149.99 -208.224 108.348 -73.0615 842.192 -74.0294 66.1015 -39.3944 -891.05 PRESSAVG: 2034100 762.033 -93.8024 34.0507 -93.8024 484.227 -25.3529 41.9702 -20.6707 -1283.44 GPRESSAVG: 2034100 772.601 -104.356 35.6051 -84.9838 486.762 -19.6563 45.412 -26.3861 -1289.29 ENERGY: 2034100 6345.7815 12102.0318 5075.5849 269.5627 -113510.2601 1387.7698 1.5492 0.0000 35038.9029 -53289.0773 306.9891 -88327.9802 -53102.8264 307.6288 -12043.0565 367.0440 455033.5083 -12.3929 -9.9774 SMD 2034200 -15.8236 -3.90832 -15.0249 0 -0 21.1622 PRESSURE: 2034200 -11567.2 121.799 134.421 121.799 -11983.3 -91.0089 149.293 -91.8273 -13544.4 GPRESSURE: 2034200 753.593 213.359 314.102 130.384 278.172 -151.963 196.596 -20.0551 -1443.44 PRESSAVG: 2034200 778.25 -28.0849 -45.5637 -28.0849 449.239 -23.8931 -35.7772 -19.9395 -1201.58 GPRESSAVG: 2034200 776.525 -28.3421 -46.8535 -33.9798 443.318 -29.1429 -35.3855 -22.7939 -1199.8 ENERGY: 2034200 6353.0336 12253.7756 5110.0825 234.6298 -113322.5123 1193.1507 2.5046 0.0000 34985.3076 -53190.0279 306.5195 -88175.3355 -53004.5527 307.3866 -12364.9598 -137.2240 456153.6427 8.6372 6.6812 SMD 2034300 -15.9972 -3.46338 -14.5352 0 0 -149.305 PRESSURE: 2034300 -12145.7 -143.18 -12.0682 -143.18 -12047.1 90.3224 -1.23655 78.895 -14234.8 GPRESSURE: 2034300 352.07 178.64 10.6472 -57.395 126.049 -59.0977 111.508 -71.6457 -2042.22 PRESSAVG: 2034300 811.554 -39.7287 26.6213 -39.7287 482.061 -35.5421 38.3464 -44.0263 -1315.92 GPRESSAVG: 2034300 802.346 -33.7836 28.8097 -40.5059 482.236 -45.8639 35.0457 -50.1225 -1308.98 ENERGY: 2034300 6340.4909 12279.4187 5147.9035 257.7591 -113500.6200 1346.6672 3.2768 0.0000 35013.3457 -53111.7581 306.7652 -88125.1038 -52936.4635 308.5502 -12809.1972 -521.3657 457322.8747 -7.4346 -8.1322 SMD 2034400 -16.5686 -3.36845 -14.2721 0 0 -241.049 PRESSURE: 2034400 -10963.5 -164.858 -106.86 -164.858 -11709.8 147.864 -94.9609 143.082 -13174.4 GPRESSURE: 2034400 1215.24 -215.488 19.8425 -158.826 555.829 -125.053 25.3564 75.7245 -877.689 PRESSAVG: 2034400 843.93 -87.4175 -78.5198 -87.4175 428.614 48.4914 -69.1895 42.8584 -1273.29 GPRESSAVG: 2034400 836.052 -73.3041 -85.8098 -99.1009 429.674 64.3089 -70.2126 40.0665 -1276.44 ENERGY: 2034400 6248.6646 12263.5405 5036.6236 258.3365 -113324.6302 1295.4208 2.0727 0.0000 35157.4325 -53062.5389 308.0276 -88219.9714 -52875.8886 308.4542 -11949.2164 297.7924 456429.5602 -0.2471 -3.5728 SMD 2034500 -16.5493 -3.67553 -14.6166 0 0 -121.719 PRESSURE: 2034500 -11642.1 -35.0705 247.835 -35.0705 -12265.4 -10.156 253.845 -6.01828 -13469.6 GPRESSURE: 2034500 591.007 36.1841 315.309 -80.8021 191.164 46.1698 355.859 7.45664 -1290.44 PRESSAVG: 2034500 805.309 -42.5522 91.9385 -42.5522 467.377 49.5276 100.43 48.1575 -1326.18 GPRESSAVG: 2034500 804.506 -51.6163 100.7 -36.1686 471.062 46.7778 102.112 51.4392 -1328.04 ENERGY: 2034500 6370.7085 12348.5878 5066.5955 261.3491 -113584.3692 1397.1282 1.6482 0.0000 35150.0989 -52988.2531 307.9633 -88138.3519 -52812.7209 309.5106 -12459.0155 -169.4217 456133.4966 -17.8307 -17.4897 SMD 2034600 -16.4051 -3.73054 -15.0271 0 -0 20.5162 PRESSURE: 2034600 -11873.7 -347.74 160.835 -347.74 -12649.6 359.001 165.937 356.679 -13355.9 GPRESSURE: 2034600 275.364 -187 205.351 -445.678 69.9047 51.8941 110.186 217.845 -1487.81 PRESSAVG: 2034600 759.877 -121.728 27.4284 -121.728 449.146 -57.4362 31.5789 -58.1839 -1146.12 GPRESSAVG: 2034600 758.465 -118.56 24.7367 -124.113 449.73 -56.194 28.5891 -48.4035 -1148.81 ENERGY: 2034600 6248.2086 12364.4510 5055.9864 273.8177 -113306.6441 1038.3585 1.2811 0.0000 35297.4481 -53027.0929 309.2543 -88324.5410 -52839.7413 309.9432 -12626.3978 -380.8467 456002.9747 20.9664 19.7950 SMD 2034700 -16.2612 -3.96587 -15.2432 0 -0 95.2649 PRESSURE: 2034700 -11482.9 -27.519 30.8468 -27.519 -11866.5 126.511 33.5883 116.626 -13303.9 GPRESSURE: 2034700 875.302 29.0297 -1.91158 -85.9059 523.712 -5.42182 38.5066 12.7885 -1211.74 PRESSAVG: 2034700 700.418 -143.841 43.8901 -143.841 592.762 152.471 43.8199 149.808 -1248.41 GPRESSAVG: 2034700 706.613 -140.957 36.8586 -136.964 588.432 149.506 40.7113 142.934 -1245.52 ENERGY: 2034700 6290.1088 12305.5863 5085.1942 245.3711 -113458.3802 1249.1343 0.6505 0.0000 35251.7066 -53030.6285 308.8535 -88282.3351 -52845.2700 309.9935 -12217.7795 62.4233 454278.2416 14.9231 16.5085 SMD 2034800 -16.6218 -4.51202 -15.1624 0 -0 66.8555 PRESSURE: 2034800 -11330.6 114.38 83.0582 114.38 -11943.8 16.4833 93.3465 7.52591 -12666.9 GPRESSURE: 2034800 966.61 8.2664 89.0089 -23.8343 535.583 -122.844 -30.7893 -33.2754 -672.743 PRESSAVG: 2034800 827.386 -128.088 73.6855 -128.088 393.355 89.9129 79.5015 77.259 -1255.27 GPRESSAVG: 2034800 827.041 -135.604 73.5608 -134.521 395.407 90.1161 86.0977 87.6077 -1260.98 ENERGY: 2034800 6278.2341 12241.3140 5054.5545 226.8717 -113279.7421 1137.5662 1.5019 0.0000 35207.9138 -53131.7859 308.4698 -88339.6997 -52948.8359 309.5918 -11980.4177 276.4837 455641.0764 -11.5114 -12.8438 SMD 2034900 -16.9472 -4.70245 -15.563 0 -0 205.653 PRESSURE: 2034900 -11944.8 88.5256 63.982 88.5256 -12064.1 431.082 69.5263 424.678 -13117.8 GPRESSURE: 2034900 443.475 -19.992 15.3476 208.758 411.563 210.019 -89.6489 135.541 -1248.12 PRESSAVG: 2034900 696.228 10.9243 3.47346 10.9243 448.124 39.1239 9.39104 31.0599 -1146.91 GPRESSAVG: 2034900 690.642 3.96225 5.38294 14.2889 452.977 44.0686 10.6997 21.7251 -1145.94 ENERGY: 2034900 6389.7290 12343.9674 5071.6956 255.3279 -113233.6908 996.5713 1.8975 0.0000 35114.3194 -53060.1828 307.6498 -88174.5022 -52872.9752 308.9347 -12375.5783 -131.0291 456167.4110 -0.8539 -0.7752 SMD 2035000 -17.0493 -4.50598 -15.8496 0 -0 304.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2035000 -11581.8 121.196 -37.0494 121.196 -11490.5 47.4447 -35.8493 39.6787 -12707.5 GPRESSURE: 2035000 905.625 180.732 31.698 328.57 711.336 -122.617 104.352 30.7914 -912.023 PRESSAVG: 2035000 788.168 44.6225 131.235 44.6225 460.837 105.798 134.487 100.134 -1185.92 GPRESSAVG: 2035000 792.135 44.3814 130.742 55.9097 449.65 104.99 126.319 100.897 -1182.12 TIMING: 2035000 CPU: 17791.5, 0.0228531/step Wall: 17791.5, 0.0228531/step, 33.1624 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2035000 6353.6660 12405.2950 5074.0004 255.0211 -113505.2482 1260.2259 2.2540 0.0000 34979.3781 -53175.4077 306.4676 -88154.7858 -52995.2299 308.3384 -11926.5948 234.9791 456036.8931 21.0271 19.8867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2035000 WRITING COORDINATES TO DCD FILE AT STEP 2035000 WRITING COORDINATES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART VELOCITIES SMD 2035100 -16.9653 -4.19733 -15.2792 0 -0 106.386 PRESSURE: 2035100 -11185.5 -151.592 194.96 -151.592 -11969.4 126.201 199.385 121.563 -13110.7 GPRESSURE: 2035100 644.161 -129.023 266.445 -188.976 229.065 150.88 238.199 282.009 -1345.85 PRESSAVG: 2035100 747.657 -20.3147 124.625 -20.3147 589.137 11.4415 127.821 8.55553 -1292.45 GPRESSAVG: 2035100 753.371 -9.10576 122.807 -26.9601 584.973 11.2545 137.104 8.4114 -1288.47 ENERGY: 2035100 6381.4545 12343.4767 5066.6106 243.3011 -113788.4485 1359.0557 1.9721 0.0000 35321.2755 -53071.3022 309.4630 -88392.5777 -52884.0960 308.7131 -12088.5093 -157.5409 456582.0240 14.7805 16.6250 SMD 2035200 -16.4897 -4.3238 -14.9094 0 0 -22.438 PRESSURE: 2035200 -10523.9 -113.583 71.4938 -113.583 -11610.1 140.117 76.5607 140.044 -13681.8 GPRESSURE: 2035200 1149.28 -139.71 6.82271 -28.0858 431.154 87.7304 214.695 128.608 -1587.38 PRESSAVG: 2035200 840.938 24.347 126.12 24.347 452.879 -46.9284 130.378 -55.4636 -1238.42 GPRESSAVG: 2035200 828.862 21.4199 125.755 24.6131 462.469 -45.6364 132.299 -48.6453 -1239.91 ENERGY: 2035200 6417.3931 12327.9455 5011.6679 249.8963 -113629.9214 1468.6841 2.5223 0.0000 35100.7470 -53051.0652 307.5309 -88151.8123 -52865.2166 309.6356 -11938.6193 -2.3170 455920.9483 18.4639 17.1395 LDB: ============= START OF LOAD BALANCING ============== 17803.7 LDB: ============== END OF LOAD BALANCING =============== 17803.7 SMD 2035300 -16.3275 -4.66503 -15.1581 0 -0 63.6066 PRESSURE: 2035300 -11603.1 187.003 153.215 187.003 -12132.5 118.424 163.893 114.881 -13613.6 GPRESSURE: 2035300 669.562 109.413 144.04 272.071 272.93 115.534 333.499 75.9705 -1211.29 PRESSAVG: 2035300 812.726 103.473 40.6258 103.473 475.618 27.2891 48.3507 24.5231 -1361.37 GPRESSAVG: 2035300 828.201 105.068 35.0887 94.5366 471.72 29.8775 59.2179 21.6731 -1359.86 ENERGY: 2035300 6445.8782 12275.9694 5018.3620 263.0906 -113566.0259 1297.7030 1.8719 0.0000 35248.2138 -53014.9370 308.8229 -88263.1508 -52833.0485 309.3364 -12449.7507 -89.6005 455841.9957 -24.3406 -19.9784 LDB: ============= START OF LOAD BALANCING ============== 17806 LDB: TIME 17806 LOAD: AVG 1.50206 MAX 1.56501 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21967 LDB: TIME 17806 LOAD: AVG 1.50206 MAX 1.56501 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21967 LDB: ============== END OF LOAD BALANCING =============== 17806 SMD 2035400 -16.5538 -5.22719 -15.721 0 -0 258.8 PRESSURE: 2035400 -10980.4 243.94 -67.7606 243.94 -11728.4 198.83 -62.6577 202.828 -13359.3 GPRESSURE: 2035400 1149.26 1.12433 7.60031 260.649 387.856 301.692 104.071 216.21 -1202.47 PRESSAVG: 2035400 839.806 30.8622 157.223 30.8622 496.438 17.8179 165.409 16.5885 -1372 GPRESSAVG: 2035400 838.909 28.4599 167.427 42.1533 493.927 13.4036 153.286 11.9727 -1375.99 ENERGY: 2035400 6399.0161 12292.9038 4990.7667 241.7708 -113367.3835 1259.6437 1.6940 0.0000 35121.2664 -53060.3221 307.7107 -88181.5884 -52876.6892 309.2661 -12022.7153 111.5512 455495.5477 -11.9176 -14.3846 SMD 2035500 -16.6063 -5.32554 -16.1273 0 -0 399.613 PRESSURE: 2035500 -11086 197.775 218.397 197.775 -11964 -15.3925 221.986 -15.537 -13749.7 GPRESSURE: 2035500 1031.85 50.257 219.128 -27.1646 93.7097 -4.54911 137.96 -148.062 -1558.81 PRESSAVG: 2035500 932.327 39.8282 12.4995 39.8282 401.319 -39.8044 15.9836 -37.4921 -1346.34 GPRESSAVG: 2035500 931.335 34.7129 15.7046 39.4145 398.159 -47.4521 19.6511 -36.3747 -1343.78 ENERGY: 2035500 6396.5078 12219.5611 5040.2296 238.7616 -113535.0963 1398.7196 2.1576 0.0000 35238.3486 -53000.8104 308.7365 -88239.1590 -52814.9014 308.8478 -12266.5424 -144.4192 456245.9534 -4.2310 -4.7615 SMD 2035600 -16.6848 -5.25765 -15.8311 0 -0 296.364 PRESSURE: 2035600 -11080.4 180.16 198.635 180.16 -11769.2 205.706 204.834 197.65 -13233.7 GPRESSURE: 2035600 1057.88 27.6664 101.513 130.061 598.16 50.5202 39.902 163.943 -1131.19 PRESSAVG: 2035600 880.353 66.26 130.942 66.26 423.118 23.082 133.542 21.0583 -1372.27 GPRESSAVG: 2035600 876.704 61.3463 130.56 61.4021 437.32 23.5994 124.205 26.9425 -1371.36 ENERGY: 2035600 6311.2435 12358.1069 5033.2810 243.6934 -113628.7097 1350.3039 2.2396 0.0000 35269.1890 -53060.6525 309.0067 -88329.8415 -52877.4834 309.1699 -12027.7723 174.9507 456103.4817 -22.9330 -19.1134 SMD 2035700 -16.7797 -4.87233 -14.9207 0 0 -20.2524 PRESSURE: 2035700 -11093.8 405.226 297.309 405.226 -11750.5 12.4533 308.214 14.1487 -12857.4 GPRESSURE: 2035700 879.84 291.8 375.597 174.509 560.771 -67.6111 206.083 -18.4219 -1072.47 PRESSAVG: 2035700 814.887 110.269 185.072 110.269 468.324 3.47077 192.972 2.78578 -1225.42 GPRESSAVG: 2035700 813.778 108.964 176.308 113.928 470.897 4.18086 194.761 -7.10455 -1236.63 ENERGY: 2035700 6436.7677 12355.4402 5048.2270 228.5763 -113756.6499 1413.4041 2.1475 0.0000 35209.7933 -53062.2936 308.4863 -88272.0870 -52882.9514 309.3428 -11900.5595 122.7143 455928.6768 19.2652 16.0160 SMD 2035800 -16.5309 -4.24677 -14.1721 0 0 -280.67 PRESSURE: 2035800 -10545.9 85.6089 157.409 85.6089 -11559.3 -188.403 169.44 -191.004 -12669.3 GPRESSURE: 2035800 1185.45 -137.671 214.087 -158.591 802.732 -201.641 120.173 -261.371 -696.248 PRESSAVG: 2035800 773.648 113.943 142.149 113.943 454.85 -112.507 155.393 -115.271 -1224.36 GPRESSAVG: 2035800 769.67 120.618 150.158 104.073 453.32 -102.007 160.169 -108.189 -1217.81 ENERGY: 2035800 6252.1987 12309.6799 5003.5287 256.2756 -113425.0520 1104.1385 2.7358 0.0000 35375.2065 -53121.2883 309.9356 -88496.4948 -52937.7513 309.9172 -11591.5365 430.6445 456275.3079 1.3806 1.7276 SMD 2035900 -16.2999 -3.70164 -14.3546 0 0 -217.611 PRESSURE: 2035900 -11158.8 267.165 -16.4283 267.165 -12301.7 21.119 -7.6094 22.4394 -13261.8 GPRESSURE: 2035900 719.898 268.49 152.674 -2.72797 160.24 -107.788 -22.2661 53.191 -1303.1 PRESSAVG: 2035900 829.878 61.976 80.9166 61.976 324.102 -33.7313 91.1617 -32.5737 -1179.16 GPRESSAVG: 2035900 833.896 61.6408 74.7828 69.9756 321.371 -32.0532 89.9619 -36.6095 -1174.89 ENERGY: 2035900 6381.8978 12326.9673 5045.6311 232.7685 -113128.7147 1022.0354 2.1835 0.0000 34956.3708 -53160.8603 306.2660 -88117.2311 -52970.7233 309.0559 -12240.7581 -140.9876 458034.3072 -8.3926 -6.5394 SMD 2036000 -16.592 -3.48021 -15.1172 0 -0 46.9764 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2036000 -11068.4 -71.3703 593.368 -71.3703 -12460 -331.539 595.17 -321.426 -12674.7 GPRESSURE: 2036000 885.751 -68.275 412.881 -202.043 252.642 -346.642 333.733 -392.559 -759.805 PRESSAVG: 2036000 941.95 45.2284 128.573 45.2284 222.943 -29.215 133.735 -26.4624 -1125.43 GPRESSAVG: 2036000 950.696 50.4968 130.837 46.2949 221.991 -34.6847 130.921 -24.6455 -1126.56 TIMING: 2036000 CPU: 17814.5, 0.0229696/step Wall: 17814.5, 0.0229696/step, 33.3251 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2036000 6315.3614 12295.8563 5043.8061 242.5985 -113784.0854 1482.4586 2.9846 0.0000 35172.7828 -53228.2371 308.1620 -88401.0199 -53040.8952 308.6225 -12067.6719 126.1961 457184.5313 13.1554 15.3754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2036000 WRITING COORDINATES TO DCD FILE AT STEP 2036000 WRITING COORDINATES TO RESTART FILE AT STEP 2036000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2036000 FINISHED WRITING RESTART VELOCITIES SMD 2036100 -16.579 -3.51206 -15.6127 0 -0 218.759 PRESSURE: 2036100 -11403.8 60.4253 529.19 60.4253 -12139.9 -535.164 538.119 -524.165 -13229.8 GPRESSURE: 2036100 681.668 176.784 362.661 90.6693 540.562 -611.86 260.534 -221.886 -1099.16 PRESSAVG: 2036100 812.926 24.0078 161.549 24.0078 341.463 -112.531 166.547 -102.646 -1176.81 GPRESSAVG: 2036100 799.897 25.7323 164.121 28.9122 339.967 -116.482 164.101 -100.308 -1182.93 ENERGY: 2036100 6292.7127 12362.3913 4988.0907 248.1444 -113724.5248 1555.3204 2.8932 0.0000 35094.0783 -53180.8939 307.4725 -88274.9722 -52996.4182 308.4021 -12257.8406 41.0247 456790.5657 -7.4726 -14.3551 SMD 2036200 -16.6256 -4.04913 -15.2767 0 -0 101.688 PRESSURE: 2036200 -11428.3 -66.1289 149.916 -66.1289 -11632.5 -59.8918 155.172 -59.6137 -13150 GPRESSURE: 2036200 1002.72 129.713 136.212 138.895 734.434 91.932 247.503 24.5729 -983.654 PRESSAVG: 2036200 757.268 46.3511 88.7102 46.3511 415.965 38.5479 96.424 46.3788 -1184.85 GPRESSAVG: 2036200 761.723 48.4002 79.4584 36.3976 413.144 46.7565 97.4651 45.7064 -1178.6 ENERGY: 2036200 6368.1301 12351.2336 5014.3438 233.5386 -113930.5494 1658.1330 2.8209 0.0000 35077.5992 -53224.7503 307.3281 -88302.3494 -53041.9869 308.4937 -12070.2601 251.1685 456022.6841 -3.8709 -1.2442 SMD 2036300 -16.7726 -4.3701 -14.9744 0 0 -3.69668 PRESSURE: 2036300 -11580.1 -364.755 270.059 -364.755 -12365.2 -335.823 273.79 -333.988 -13503.9 GPRESSURE: 2036300 483.297 98.6668 195.627 3.11135 116.861 -111.255 45.691 -204.971 -1710.56 PRESSAVG: 2036300 783.832 -51.2982 154.936 -51.2982 499.935 -45.1974 162.552 -44.6984 -1216.79 GPRESSAVG: 2036300 793.104 -63.6897 158.995 -51.2867 500.798 -42.4575 166.236 -48.2803 -1221.96 ENERGY: 2036300 6386.9047 12321.2920 4971.3009 251.4545 -113797.0852 1516.6335 2.7641 0.0000 35200.9597 -53145.7759 308.4089 -88346.7356 -52964.3232 308.9669 -12483.0464 -370.1337 456409.8442 22.3254 23.9794 SMD 2036400 -16.961 -4.2155 -15.0462 0 -0 20.9122 PRESSURE: 2036400 -11506.5 -339.692 29.6565 -339.692 -12321.3 145.296 29.4141 157.562 -12972 GPRESSURE: 2036400 656.062 -79.5336 -28.8999 -49.34 125.153 190.183 -199.827 189.937 -1087.28 PRESSAVG: 2036400 794.159 -50.7761 94.9252 -50.7761 274.632 -92.3272 95.1271 -83.4185 -1120.4 GPRESSAVG: 2036400 787.069 -47.5288 87.2656 -41.925 281.034 -99.9092 94.4217 -80.6176 -1115.65 ENERGY: 2036400 6341.1294 12369.7722 5043.8947 243.7287 -113750.8221 1444.5002 2.9102 0.0000 35156.7637 -53148.1231 308.0217 -88304.8868 -52963.9672 309.5788 -12266.5933 -102.0207 455265.1076 -17.2038 -15.8503 SMD 2036500 -16.9508 -4.42987 -15.2266 0 -0 83.2293 PRESSURE: 2036500 -11582.1 -75.1343 59.0201 -75.1343 -11974.9 -266.383 55.6916 -254.841 -13631.7 GPRESSURE: 2036500 936.564 113.314 311.634 139.007 443.06 -162.964 194.476 -335.176 -1646.25 PRESSAVG: 2036500 848.454 12.5479 68.6966 12.5479 403.581 -57.7221 65.597 -46.6442 -1137.07 GPRESSAVG: 2036500 853.585 21.7473 78.7153 9.32756 394.709 -56.5264 63.0678 -48.0319 -1133.35 ENERGY: 2036500 6339.7114 12344.8707 5027.7267 227.3723 -113476.8011 1189.2344 2.9969 0.0000 35214.6918 -53130.1970 308.5292 -88344.8888 -52951.9449 309.4153 -12396.2392 -88.8747 456109.8318 38.3222 38.3158 SMD 2036600 -16.6117 -4.64604 -15.0896 0 -0 35.2968 PRESSURE: 2036600 -12059.8 -142.036 22.9712 -142.036 -12255.3 -83.4201 19.6808 -85.2818 -13997.3 GPRESSURE: 2036600 478.948 -127.374 196.524 80.7802 378.241 51.3313 105.541 -66.8604 -1604.25 PRESSAVG: 2036600 786.062 -117.637 180.029 -117.637 371.161 -48.3943 178.895 -41.7503 -1249.19 GPRESSAVG: 2036600 785.689 -113.998 180.972 -123.977 372.852 -39.7183 183.81 -41.4789 -1253.32 ENERGY: 2036600 6448.3580 12330.7326 4975.0059 248.3669 -113488.2186 1099.6000 2.4192 0.0000 35261.7536 -53121.9824 308.9416 -88383.7360 -52943.8371 309.4363 -12770.8000 -249.0196 455159.9323 -30.6572 -31.5928 SMD 2036700 -16.2327 -4.56877 -15.1938 0 -0 71.1342 PRESSURE: 2036700 -11661.8 332.89 244.825 332.89 -12493.6 -121.395 247.173 -113.709 -13881 GPRESSURE: 2036700 588.928 158.195 206.616 258.192 -65.7743 -28.1846 122.253 -88.7157 -1640.14 PRESSAVG: 2036700 948.888 69.3855 70.9975 69.3855 443.11 -86.6388 69.0382 -84.5294 -1259.66 GPRESSAVG: 2036700 935.915 63.5439 74.7829 67.6125 445.577 -96.6402 51.8307 -83.2527 -1260.63 ENERGY: 2036700 6431.0221 12225.6088 5057.2648 263.8172 -113404.4115 1163.7486 2.4167 0.0000 35039.3605 -53221.1727 306.9931 -88260.5333 -53037.2313 308.8724 -12678.8253 -372.3280 455140.3880 44.1131 40.2855 SMD 2036800 -15.7342 -4.53163 -15.1941 0 -0 70.9195 PRESSURE: 2036800 -11447.8 72.4685 -69.1812 72.4685 -11541.2 -272.468 -68.3792 -262.748 -13495.3 GPRESSURE: 2036800 612.985 126.549 10.5606 235.766 299.964 -377.498 141.551 -127.746 -1287.17 PRESSAVG: 2036800 770.232 25.1743 125.848 25.1743 463.755 9.81545 125.586 18.6048 -1257.63 GPRESSAVG: 2036800 774.331 15.935 124.009 29.6193 459.661 14.1085 131.206 16.8351 -1260.38 ENERGY: 2036800 6283.2718 12398.3024 5031.0515 237.0639 -113519.7190 1218.1747 1.4824 0.0000 35131.0289 -53219.3433 307.7962 -88350.3722 -53029.0720 309.0903 -12161.4496 -124.7392 455268.7541 -7.8823 -8.7952 SMD 2036900 -15.9566 -4.28633 -15.207 0 -0 75.0416 PRESSURE: 2036900 -11193.2 -7.64164 -212.18 -7.64164 -11475.1 333.71 -212.407 334.733 -13024.5 GPRESSURE: 2036900 1104.25 89.2377 -97.4232 56.5834 667.938 303.855 94.8646 289.606 -947.274 PRESSAVG: 2036900 808.406 -4.88742 78.5063 -4.88742 413.133 81.1362 79.7736 86.3961 -1239.56 GPRESSAVG: 2036900 817.029 6.24726 71.5869 -8.34943 413.168 71.2691 86.3731 91.1067 -1238.12 ENERGY: 2036900 6329.3699 12081.0755 4990.3216 222.3770 -113857.4306 1491.6959 1.3209 0.0000 35397.9344 -53343.3353 310.1347 -88741.2697 -53156.2886 308.9491 -11897.5957 274.9718 454305.9181 -6.0080 -2.6424 SMD 2037000 -15.9955 -4.5974 -15.1133 0 -0 42.1252 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2037000 -11308.9 -14.4079 -107.808 -14.4079 -11940.2 14.1005 -110.86 24.0852 -13510.9 GPRESSURE: 2037000 874.194 45.2956 -74.835 67.0153 443.827 116.219 100.88 -150.492 -1237.18 PRESSAVG: 2037000 877.132 -19.579 125.07 -19.579 459.391 -4.98499 124.772 2.29563 -1305.94 GPRESSAVG: 2037000 867.673 -24.3493 126.347 -5.66769 468.041 -4.69423 138.677 -1.32596 -1303.29 TIMING: 2037000 CPU: 17837.5, 0.0230059/step Wall: 17837.5, 0.0230059/step, 33.3713 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2037000 6372.7847 12141.6253 5019.9037 242.0653 -113425.2190 1279.4828 1.2182 0.0000 34945.5992 -53422.5398 306.1716 -88368.1389 -53239.0363 307.8858 -12253.3098 26.9478 454516.6562 10.1934 10.8076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2037000 WRITING COORDINATES TO DCD FILE AT STEP 2037000 WRITING COORDINATES TO RESTART FILE AT STEP 2037000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2037000 FINISHED WRITING RESTART VELOCITIES SMD 2037100 -16.315 -4.6923 -15.1357 0 -0 49.5856 PRESSURE: 2037100 -11696.8 73.7172 46.6921 73.7172 -11703.7 277.712 50.3732 285.682 -13665.7 GPRESSURE: 2037100 722.475 101.202 -2.24974 226.683 419.196 195.311 40.5744 264.035 -1394.33 PRESSAVG: 2037100 861.821 40.0969 78.8457 40.0969 410.311 -13.5733 78.2055 -4.75405 -1276.49 GPRESSAVG: 2037100 863.889 36.9416 88.1952 29.6484 404.827 -5.67935 62.63 -10.7298 -1269.16 ENERGY: 2037100 6345.2698 12208.9532 5046.6979 242.7960 -113444.8562 1215.2501 1.8091 0.0000 35131.9064 -53252.1736 307.8039 -88384.0799 -53068.5481 307.5257 -12355.3883 -84.2206 455586.8266 -1.4522 -0.1476 SMD 2037200 -16.5547 -5.01419 -14.9792 0 0 -5.12449 PRESSURE: 2037200 -10989.8 -185.294 393.025 -185.294 -11799 -11.0598 406.111 -6.12963 -13450.3 GPRESSURE: 2037200 1135.4 -326.803 453.545 -76.2171 708.279 13.1318 392.124 40.229 -1070.83 PRESSAVG: 2037200 807.526 2.69444 147.802 2.69444 402.782 -9.28087 158.971 -3.46542 -1237.69 GPRESSAVG: 2037200 807.889 7.07449 144.307 2.09003 405.994 -5.02317 162.654 -7.56919 -1231.76 ENERGY: 2037200 6303.0675 12282.7774 5041.3077 241.9899 -113570.7434 1387.7816 3.0092 0.0000 34993.1390 -53317.6711 306.5881 -88310.8101 -53134.3036 307.7653 -12079.7062 257.6141 456110.3413 -9.1269 -5.9578 SMD 2037300 -17.0616 -4.80647 -15.288 0 -0 101.778 PRESSURE: 2037300 -11606 103.438 162.985 103.438 -11866.2 -364.978 171.568 -367.872 -13304.6 GPRESSURE: 2037300 726.845 68.3725 205.829 124.708 716.026 -178.176 264.939 -317.845 -952.477 PRESSAVG: 2037300 806.635 -108.422 168.613 -108.422 444.726 58.3787 181.108 59.8318 -1224.95 GPRESSAVG: 2037300 807.684 -92.6021 162.305 -95.5043 429.584 57.0917 182.913 56.6706 -1230.64 ENERGY: 2037300 6346.9800 12275.5250 5025.3342 225.6262 -113495.6224 1306.7120 2.8565 0.0000 35049.9620 -53262.6264 307.0860 -88312.5885 -53080.2259 307.4768 -12258.9452 163.4648 456562.0009 8.8039 2.2090 SMD 2037400 -17.0547 -5.05768 -15.2935 0 -0 103.341 PRESSURE: 2037400 -11800.7 224.614 312.258 224.614 -12005.1 60.3716 324.745 58.5952 -13390 GPRESSURE: 2037400 489.868 83.2069 114.639 211.763 461.907 -46.1685 211.571 10.0498 -935.096 PRESSAVG: 2037400 732.896 41.6359 98.7432 41.6359 451.698 -102.559 107.514 -106.503 -1226.05 GPRESSAVG: 2037400 735.079 32.1658 109.184 34.3465 455.413 -109.261 96.4946 -90.6551 -1236.46 ENERGY: 2037400 6354.8986 12141.3802 5006.6063 252.3942 -113392.0365 1196.9157 3.0909 0.0000 35207.0852 -53229.6653 308.4626 -88436.7505 -53044.5120 308.3768 -12398.6113 5.5598 455347.0185 -13.8187 -15.3219 SMD 2037500 -17.0978 -5.42816 -15.1186 0 -0 42.2288 PRESSURE: 2037500 -10809.7 -415.791 524.566 -415.791 -11399.5 130.336 540.07 126.999 -13197.6 GPRESSURE: 2037500 1342.09 -99.018 222.77 -236.492 373.691 139.138 176.303 122.282 -994.12 PRESSAVG: 2037500 817.854 -46.9578 95.9466 -46.9578 426.319 -32.1921 109.678 -35.7336 -1168.48 GPRESSAVG: 2037500 814.486 -48.1301 88.1199 -42.9355 425.75 -30.0733 111.393 -33.0284 -1170.03 ENERGY: 2037500 6286.9908 12320.6917 5053.4107 241.1293 -113419.0886 1168.1637 2.0308 0.0000 35131.4810 -53215.1907 307.8002 -88346.6717 -53034.0594 307.8195 -11802.2587 240.5547 454460.7411 25.2307 23.4032 SMD 2037600 -17.1746 -5.16148 -15.3419 0 -0 119.476 PRESSURE: 2037600 -11504.1 -275.176 240.03 -275.176 -11656.7 -28.4252 240.637 -33.3537 -14141.4 GPRESSURE: 2037600 564.366 -162.309 182.679 -147.519 160.058 61.407 80.2599 88.5134 -1858.19 PRESSAVG: 2037600 795.379 -60.726 34.6012 -60.726 561.02 -13.2681 44.5085 -18.5978 -1293.13 GPRESSAVG: 2037600 797.743 -72.9363 37.4818 -64.2796 564.714 2.37351 50.6233 -24.5551 -1289.32 ENERGY: 2037600 6379.2066 12249.9406 5025.7851 254.1497 -113253.3904 1028.4024 0.6138 0.0000 35162.2039 -53153.0884 308.0694 -88315.2922 -52961.1208 309.5432 -12434.0484 -377.9210 455478.4055 21.0912 24.3780 SMD 2037700 -16.9934 -5.27095 -15.3469 0 -0 120.867 PRESSURE: 2037700 -11241.5 -8.69677 -111.447 -8.69677 -11679.9 -215.656 -115.426 -223.386 -13801.6 GPRESSURE: 2037700 884.554 146.569 30.5992 57.5255 524.756 -133.001 -17.2768 -322.724 -1446.51 PRESSAVG: 2037700 804.163 -78.0601 92.7113 -78.0601 403.798 39.0034 90.5165 29.2944 -1347.99 GPRESSAVG: 2037700 806.917 -67.2377 91.9393 -76.9637 417.155 22.2241 90.5852 26.7444 -1347.13 ENERGY: 2037700 6408.6679 12166.8753 5019.3240 244.9019 -113588.2236 1253.8474 1.4133 0.0000 35279.2671 -53213.9268 309.0950 -88493.1939 -53025.4329 309.2989 -12240.9752 -12.3998 455307.6993 -46.6768 -41.0185 SMD 2037800 -16.6436 -5.1302 -15.8389 0 -0 291.447 PRESSURE: 2037800 -11803 -123.956 462.221 -123.956 -11924.2 -71.6324 462.528 -74.7019 -13738.8 GPRESSURE: 2037800 566.752 -156.73 433.652 -85.994 332.217 -29.2296 503.288 -4.23001 -1324.58 PRESSAVG: 2037800 792.729 -9.94655 204.3 -9.94655 493.262 -57.2787 202.422 -64.4223 -1279.02 GPRESSAVG: 2037800 795.27 -15.7094 198.311 -15.9141 486.371 -52.7855 199.95 -66.4144 -1276.14 ENERGY: 2037800 6307.6369 12303.2906 5078.7552 260.1063 -113378.8780 1090.7813 2.0465 0.0000 35105.0041 -53231.2571 307.5682 -88336.2612 -53043.7644 308.8731 -12488.6713 -141.8689 454792.9854 2.3247 1.8338 SMD 2037900 -16.6011 -4.92204 -15.961 0 -0 333.497 PRESSURE: 2037900 -11475 -108.017 403.352 -108.017 -11835.8 -69.8378 407.019 -75.606 -13570.2 GPRESSURE: 2037900 844.208 -46.03 161.878 -128.675 611.177 -281.343 247.895 14.9224 -1102.58 PRESSAVG: 2037900 734.767 -84.2033 105.062 -84.2033 662.037 -162.879 106.073 -167.039 -1327.28 GPRESSAVG: 2037900 726.017 -83.5719 101.479 -90.2553 663.339 -172.223 107.59 -157.52 -1324.77 ENERGY: 2037900 6365.0714 12196.4193 5051.7314 259.3507 -113354.0369 1124.3291 1.4533 0.0000 35152.9122 -53202.7694 307.9880 -88355.6817 -53019.4305 308.3841 -12293.6750 117.6016 455060.4810 23.1761 21.5284 SMD 2038000 -16.463 -4.72357 -15.3397 0 -0 117.323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2038000 -11567.5 328.668 -71.9961 328.668 -11869.4 86.8506 -67.1364 82.8803 -13472.7 GPRESSURE: 2038000 591.439 91.7824 -259.726 203.159 347.846 -46.7466 -56.1572 -101.942 -1451.44 PRESSAVG: 2038000 820.041 -43.4176 37.0012 -43.4176 492.181 0.154113 41.467 -4.42569 -1330.32 GPRESSAVG: 2038000 824.611 -26.5637 51.1052 -38.809 496.789 5.01279 36.0221 -0.803131 -1334.22 TIMING: 2038000 CPU: 17860.4, 0.0229271/step Wall: 17860.4, 0.0229271/step, 33.2507 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2038000 6383.3019 12303.1817 5044.3755 262.2342 -113588.0656 1285.4083 2.2844 0.0000 35147.6682 -53159.6114 307.9420 -88307.2796 -52970.0894 308.0151 -12303.1829 -170.7179 456051.4781 -6.0319 -4.2720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2038000 WRITING COORDINATES TO DCD FILE AT STEP 2038000 WRITING COORDINATES TO RESTART FILE AT STEP 2038000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2038000 FINISHED WRITING RESTART VELOCITIES SMD 2038100 -16.6411 -4.12178 -14.9542 0 0 -16.9482 PRESSURE: 2038100 -11618.1 -17.528 54.5057 -17.528 -12082.6 -273.192 63.5632 -271.942 -13289.9 GPRESSURE: 2038100 865.947 76.2712 97.2134 129.994 470.985 -82.3929 -163.222 -307.303 -1163.61 PRESSAVG: 2038100 855.849 81.3886 168.299 81.3886 509.107 -62.9693 173.274 -61.3959 -1380.54 GPRESSAVG: 2038100 858.11 72.4236 163.058 93.5397 497.809 -59.205 175.336 -63.9516 -1383.19 ENERGY: 2038100 6335.8734 12259.9060 5081.3027 255.6045 -113398.0593 1206.5513 1.6497 0.0000 35147.9850 -53109.1865 307.9448 -88257.1715 -52929.2965 309.0397 -12330.2064 57.7756 456377.9638 -5.1941 -9.0918 SMD 2038200 -16.5126 -3.55789 -14.5474 0 0 -158.625 PRESSURE: 2038200 -11141.3 55.5157 133.946 55.5157 -11897.7 88.4486 145.608 77.9937 -13795.2 GPRESSURE: 2038200 1072.83 107.233 36.6061 57.1357 742.269 143.648 195.994 91.0349 -1323.54 PRESSAVG: 2038200 852.198 17.4373 63.0845 17.4373 532.859 2.39572 74.5636 -0.293042 -1313.53 GPRESSAVG: 2038200 847.585 3.82314 64.7561 9.8799 537.668 -5.44319 91.5119 1.21256 -1317.33 ENERGY: 2038200 6362.8488 12272.9644 5047.6520 243.3135 -113554.6783 1315.5649 1.1897 0.0000 35135.0810 -53176.0639 307.8317 -88311.1449 -52993.6444 308.8481 -12278.0766 163.8540 456211.0461 23.8414 22.6393 SMD 2038300 -16.5736 -3.18956 -15.0663 0 -0 21.2843 PRESSURE: 2038300 -11201.9 356.764 357.438 356.764 -11898.8 452.525 363.281 437.395 -13560.3 GPRESSURE: 2038300 1000.17 228.223 371.1 370.657 578.912 395.391 330.399 313.832 -1299.62 PRESSAVG: 2038300 798.348 55.6429 200.867 55.6429 504.138 -14.4945 209.88 -27.7975 -1272.5 GPRESSAVG: 2038300 802.03 55.4616 191.707 53.2046 504.017 -5.13295 205.028 -24.3254 -1271.03 ENERGY: 2038300 6411.6498 12119.4887 5040.6498 246.7505 -113765.5269 1470.3411 1.9269 0.0000 35251.2467 -53223.4735 308.8495 -88474.7201 -53044.6555 308.8678 -12220.2966 93.1528 455073.6773 9.9967 11.6728 SMD 2038400 -16.716 -3.33088 -15.5336 0 -0 183.28 PRESSURE: 2038400 -11121.3 165.996 399.755 165.996 -11815.8 -73.4206 401.197 -81.7682 -12855.5 GPRESSURE: 2038400 986.834 246.265 350.682 301.038 445.494 175.287 181.004 -80.8302 -836.225 PRESSAVG: 2038400 743.417 74.629 310.718 74.629 377.226 12.6731 314.428 1.0507 -1153.27 GPRESSAVG: 2038400 740.89 91.13 308.822 73.1675 376.689 13.9554 303.921 -14.6099 -1156.51 ENERGY: 2038400 6403.2757 12298.3996 5011.5870 264.5674 -113571.5599 1192.8408 1.6053 0.0000 35069.2031 -53330.0809 307.2545 -88399.2840 -53145.0832 308.7926 -11930.8549 198.7011 455050.4612 -10.8761 -12.9774 SMD 2038500 -16.7075 -3.26257 -15.5323 0 -0 182.475 PRESSURE: 2038500 -11337 -81.4676 243.869 -81.4676 -11701.5 -205.23 249.169 -214.7 -13010.9 GPRESSURE: 2038500 846.49 -93.2452 193.462 -119.356 827.112 -181.913 81.0876 21.8449 -955.423 PRESSAVG: 2038500 770.094 77.2908 301.202 77.2908 531.679 -1.91308 306.278 -8.7326 -1252.81 GPRESSAVG: 2038500 774.23 65.1339 311.669 81.2918 526.805 -11.0953 305.425 0.212506 -1250.03 ENERGY: 2038500 6239.8228 12267.9853 4951.4917 249.4031 -113439.9291 1268.1889 2.3245 0.0000 35094.3082 -53366.4046 307.4745 -88460.7129 -53178.7421 308.5901 -12016.4657 239.3928 455711.5187 16.3207 17.0006 SMD 2038600 -16.0021 -3.16003 -15.5073 0 -0 173.454 PRESSURE: 2038600 -11690.2 -118.133 96.7072 -118.133 -12027.3 -134.092 105.283 -141.85 -13448.9 GPRESSURE: 2038600 556.641 -150.871 133.564 -28.7915 266.147 51.2404 333.502 -9.57156 -1294.83 PRESSAVG: 2038600 670.244 26.2263 191.008 26.2263 554.667 65.2478 195.908 58.8697 -1256.6 GPRESSAVG: 2038600 668.709 31.9853 186.438 23.9262 558.731 65.376 203.924 56.5138 -1256.56 ENERGY: 2038600 6341.0199 12295.6390 5076.0128 247.6134 -113537.4549 1118.3076 2.9102 0.0000 35072.8922 -53383.0598 307.2869 -88455.9520 -53196.1128 308.2807 -12388.7792 -157.3489 454909.7106 -10.5620 -9.7061 SMD 2038700 -15.6975 -2.80747 -15.45 0 -0 153.206 PRESSURE: 2038700 -12316 -341.231 255.266 -341.231 -11661.4 -309.063 265.156 -311.929 -13664.2 GPRESSURE: 2038700 258.693 -141.838 277.596 -74.7771 337.207 -258.615 182.106 -266.13 -1501.86 PRESSAVG: 2038700 752.63 -2.35018 221.889 -2.35018 607.558 -57.0663 229.559 -63.8241 -1330.36 GPRESSAVG: 2038700 755.345 4.43412 215.543 -10.2484 602.702 -55.6273 235.908 -60.2747 -1329.91 ENERGY: 2038700 6309.9798 12243.8066 5031.5472 246.4515 -113280.2485 882.7371 1.5153 0.0000 35192.0502 -53372.1607 308.3309 -88564.2109 -53183.9894 309.1918 -12547.2294 -301.9869 455223.2052 9.9428 9.3786 SMD 2038800 -15.9753 -2.89735 -15.3007 0 -0 100.989 PRESSURE: 2038800 -11972.7 -464.636 714.677 -464.636 -11570.2 -266.799 724.07 -268.037 -13540.1 GPRESSURE: 2038800 537.762 -133.842 640.696 -110.984 646.451 -264.403 491.707 -174.586 -1514.2 PRESSAVG: 2038800 684.289 1.87519 316.635 1.87519 591.304 -70.6048 328.025 -71.1822 -1213.14 GPRESSAVG: 2038800 686.538 -14.5832 315.284 11.3343 589.901 -66.0295 317.843 -81.7783 -1225.15 ENERGY: 2038800 6397.9900 12105.4742 4972.1872 240.0987 -113694.9721 1228.0238 1.3343 0.0000 35355.6567 -53394.2072 309.7643 -88749.8639 -53200.3267 308.2681 -12361.0268 -109.9953 453890.4889 20.8182 17.0958 SMD 2038900 -16.5858 -3.23351 -15.0777 0 -0 23.1745 PRESSURE: 2038900 -11095.6 -339.464 -361.095 -339.464 -11653.2 -65.1547 -345.838 -64.0064 -13035.7 GPRESSURE: 2038900 1092.72 -59.3319 -66.6895 -11.3156 360.79 123.916 -147.217 -138.504 -995.482 PRESSAVG: 2038900 701.148 -3.7118 185.623 -3.7118 588.263 27.1409 195.973 27.9394 -1348.84 GPRESSAVG: 2038900 692.846 3.76321 198.515 -11.3183 589.137 23.3785 185.928 28.7818 -1339.37 ENERGY: 2038900 6427.5859 12153.7741 4988.6239 233.9089 -113521.0668 1204.9448 1.8340 0.0000 35072.8000 -53437.5953 307.2861 -88510.3953 -53249.7002 307.9220 -11928.1559 152.6769 455143.9969 -19.8096 -19.1274 SMD 2039000 -16.9124 -3.67589 -15.1311 0 -0 41.3718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2039000 -10639.8 -61.3723 96.91 -61.3723 -11214.1 -46.3122 107.483 -46.4338 -13240.4 GPRESSURE: 2039000 1208.77 -53.8744 171.332 105.578 613.925 10.2207 232.79 -9.53117 -1197.25 PRESSAVG: 2039000 726.075 -78.1129 157.33 -78.1129 392.542 123.123 169.396 122.362 -1232.52 GPRESSAVG: 2039000 725.207 -74.4341 156.314 -77.3961 396.668 132.589 174.182 118.293 -1228.19 TIMING: 2039000 CPU: 17883.4, 0.0230006/step Wall: 17883.4, 0.0230006/step, 33.3509 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2039000 6327.1411 12191.1918 5015.6784 231.7499 -113692.6657 1489.5299 1.7367 0.0000 35067.2663 -53368.3717 307.2376 -88435.6380 -53188.5877 308.4301 -11698.1023 208.4809 454571.4461 -37.9690 -35.4395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2039000 WRITING COORDINATES TO DCD FILE AT STEP 2039000 WRITING COORDINATES TO RESTART FILE AT STEP 2039000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2039000 FINISHED WRITING RESTART VELOCITIES SMD 2039100 -16.8461 -4.09331 -14.9631 0 0 -17.3503 PRESSURE: 2039100 -11055.8 240.823 -38.428 240.823 -11092.5 -201.176 -38.5603 -207.974 -13202.9 GPRESSURE: 2039100 892.8 323.582 49.4708 198.105 1036.43 -144.404 -66.8356 -390.886 -1010.13 PRESSAVG: 2039100 865.132 57.7013 166.565 57.7013 521.038 -93.8337 172.476 -99.8136 -1401.34 GPRESSAVG: 2039100 870.513 50.3045 163.017 56.772 525.75 -98.704 169.299 -88.9782 -1402.9 ENERGY: 2039100 6373.0265 12279.2160 5049.1360 235.2602 -113711.5637 1404.7950 1.3647 0.0000 35009.6800 -53359.0853 306.7330 -88368.7653 -53172.3454 308.5188 -11783.7611 306.3663 453902.8750 -5.0574 -2.2115 SMD 2039200 -17.1333 -4.33856 -14.8525 0 0 -56.099 PRESSURE: 2039200 -11334.5 14.928 -185.747 14.928 -11754.3 351.623 -182.017 357.148 -13655.5 GPRESSURE: 2039200 879.872 20.5912 13.2714 19.376 419.09 175.083 12.44 206.699 -1435.33 PRESSAVG: 2039200 818.962 0.606279 76.5531 0.606279 516.617 7.78631 80.005 8.07832 -1336.63 GPRESSAVG: 2039200 816.807 2.41101 81.308 2.1009 511.34 4.37581 84.6348 9.0833 -1327.62 ENERGY: 2039200 6426.7515 12134.8831 5059.5282 244.7102 -113343.6925 1246.0926 1.1496 0.0000 34892.7169 -53337.8604 305.7083 -88230.5773 -53155.7365 308.1773 -12248.0864 -45.4578 454570.2447 -0.3516 0.1747 LDB: ============= START OF LOAD BALANCING ============== 17895.6 LDB: ============== END OF LOAD BALANCING =============== 17895.6 SMD 2039300 -17.3475 -4.53745 -14.9694 0 0 -15.844 PRESSURE: 2039300 -11828.1 172.702 95.6625 172.702 -11962.9 -95.0703 97.634 -82.3917 -13074.3 GPRESSURE: 2039300 740.25 47.9081 173.629 43.2555 526.882 -47.9261 67.2404 103.053 -1063.18 PRESSAVG: 2039300 757.033 -27.8535 144.166 -27.8535 435.253 57.7598 146.83 65.4736 -1187.6 GPRESSAVG: 2039300 758.881 -28.674 140.998 -17.6333 439.531 62.8906 156.333 62.8231 -1196.96 ENERGY: 2039300 6416.4194 12238.4862 4984.6092 252.8479 -113623.6666 1186.4307 1.5239 0.0000 35182.5221 -53360.8272 308.2474 -88543.3492 -53173.1740 307.7934 -12288.4509 67.9832 454060.7837 1.5605 0.4856 LDB: ============= START OF LOAD BALANCING ============== 17897.9 LDB: TIME 17897.9 LOAD: AVG 1.50913 MAX 1.55493 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22723 LDB: TIME 17897.9 LOAD: AVG 1.50913 MAX 1.55493 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22723 LDB: ============== END OF LOAD BALANCING =============== 17897.9 SMD 2039400 -17.3936 -4.49431 -15.5916 0 -0 199.967 PRESSURE: 2039400 -11290.9 307.183 555.756 307.183 -11897.3 -133.518 565.492 -127.063 -13243.7 GPRESSURE: 2039400 868.338 188.212 297.972 232.883 344.984 -100.212 249.153 -81.7483 -1056.83 PRESSAVG: 2039400 692.873 45.4181 141.125 45.4181 597.678 -8.35516 147.646 -1.0003 -1234.82 GPRESSAVG: 2039400 684.842 43.3539 138.428 27.112 592.891 -2.095 142.578 -9.6422 -1227.95 ENERGY: 2039400 6364.1819 12106.5684 5027.4932 257.5985 -113211.1337 1111.8810 2.2417 0.0000 35000.0017 -53341.1673 306.6482 -88341.1690 -53153.5954 308.5096 -12143.9965 52.1639 455423.2068 18.5763 16.5945 SMD 2039500 -17.404 -4.48351 -15.1458 0 -0 44.7546 PRESSURE: 2039500 -11324.2 39.7031 -154.164 39.7031 -12047.5 125.596 -140.464 122.209 -13535.6 GPRESSURE: 2039500 583.024 -1.87991 -56.1057 -21.3164 45.7975 -0.305341 -145.669 -67.4636 -1366.92 PRESSAVG: 2039500 674.432 94.0512 160.605 94.0512 444.798 -84.0142 173.459 -82.6657 -1198.27 GPRESSAVG: 2039500 678.958 94.3793 157.381 106.589 440.621 -90.0206 171.996 -81.0288 -1203.54 ENERGY: 2039500 6323.1129 12238.9616 5023.7332 239.8245 -113248.2033 1122.0570 3.2173 0.0000 35082.6660 -53214.6308 307.3725 -88297.2968 -53033.9028 307.1728 -12302.4413 -246.0340 454887.5810 -26.3454 -27.9862 SMD 2039600 -17.0996 -4.59796 -14.9684 0 0 -17.236 PRESSURE: 2039600 -11077 100.839 53.9304 100.839 -11815.5 210.978 66.7671 199.714 -13657.7 GPRESSURE: 2039600 1014.6 99.4953 -88.4421 11.6058 680.772 7.20884 17.9257 111.168 -1378.7 PRESSAVG: 2039600 802.885 90.7747 195.311 90.7747 481.358 -46.0233 207.505 -53.1601 -1254 GPRESSAVG: 2039600 808.463 94.4231 199.336 92.8403 494.451 -51.6016 206.723 -50.1688 -1255.04 ENERGY: 2039600 6452.3014 12318.7604 4966.2485 257.7295 -113615.6356 1238.5995 3.2494 0.0000 35084.9202 -53293.8267 307.3923 -88378.7470 -53116.7879 308.9236 -12183.4232 105.5569 453593.2812 10.0826 15.9568 SMD 2039700 -16.8467 -4.31 -15.1027 0 -0 29.074 PRESSURE: 2039700 -11572.8 382.813 237.064 382.813 -12448 144.615 254.312 139.687 -13938.4 GPRESSURE: 2039700 291.909 342.172 125.952 84.0568 256.86 -176.077 48.6035 82.932 -1609.61 PRESSAVG: 2039700 834.274 112.565 119.473 112.565 430.954 -12.0413 135.401 -22.1316 -1268.21 GPRESSAVG: 2039700 831.116 115 121.456 109.494 428.887 -6.97233 136.596 -26.8916 -1262.02 ENERGY: 2039700 6254.7362 12276.9296 5008.4845 263.1393 -113559.6191 1223.3040 3.6728 0.0000 35085.5103 -53443.8423 307.3974 -88529.3527 -53256.6496 308.1680 -12653.0687 -353.6154 454735.0366 -0.9938 -0.6735 SMD 2039800 -16.5952 -3.91302 -14.8336 0 0 -64.7439 PRESSURE: 2039800 -10956.2 75.6857 513.296 75.6857 -11881.1 -88.4989 527.809 -98.2066 -13172.1 GPRESSURE: 2039800 1273.08 3.48634 334.75 127.251 860.9 46.0046 437.626 7.71201 -813.566 PRESSAVG: 2039800 725.448 140.377 141.282 140.377 392.436 0.811952 157.152 -5.02639 -1265.1 GPRESSAVG: 2039800 729.575 130.424 140.645 146.896 391.968 0.39002 158.562 1.89725 -1268.37 ENERGY: 2039800 6225.6395 12258.7754 5000.9137 250.2908 -113887.8259 1472.4512 2.6628 0.0000 35287.3428 -53389.7497 309.1658 -88677.0925 -53201.5698 308.4678 -12003.1171 440.1393 454053.4487 -49.0708 -48.9426 SMD 2039900 -16.5053 -3.8228 -15.0605 0 -0 13.7105 PRESSURE: 2039900 -11363.2 254.126 81.8073 254.126 -11573.4 236.534 86.0278 237.311 -13386.1 GPRESSURE: 2039900 1071.49 104.501 135.916 85.5669 918.213 188.916 144.332 360.074 -1051.93 PRESSAVG: 2039900 763.609 173.079 110.937 173.079 572.394 -70.3634 121.607 -74.5231 -1328.84 GPRESSAVG: 2039900 768.636 176.954 109.573 162.473 566.583 -70.1755 125.759 -77.2327 -1325.92 ENERGY: 2039900 6356.4167 12100.2024 5096.2203 253.6741 -113615.5559 1346.5698 2.2387 0.0000 35023.5354 -53436.6985 306.8544 -88460.2339 -53259.5237 307.9654 -12107.5318 312.5902 453658.8710 2.3885 3.1008 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2040000 -16.7806 -4.3171 -15.1291 0 -0 37.2057 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2040000 -11488.3 180.74 -185.838 180.74 -12250.9 -163.138 -178.713 -162.025 -13903.5 GPRESSURE: 2040000 888.983 189.127 -65.7622 177.293 92.9027 -134.333 -59.3212 6.79585 -1631.25 PRESSAVG: 2040000 720.401 22.3719 148.037 22.3719 405.556 -19.1097 153.092 -16.745 -1231.34 GPRESSAVG: 2040000 714.648 20.0819 147.144 35.0762 405.236 -17.2679 159.163 -9.60813 -1233.04 TIMING: 2040000 CPU: 17906.3, 0.0229242/step Wall: 17906.3, 0.0229242/step, 33.2338 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040000 6385.1605 12239.7353 5097.2359 266.1800 -113701.5890 1363.1274 2.7836 0.0000 34964.7760 -53382.5902 306.3396 -88347.3663 -53204.1879 308.2724 -12547.5512 -216.4535 453822.1448 -35.1278 -37.7170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2040000 WRITING COORDINATES TO DCD FILE AT STEP 2040000 WRITING COORDINATES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART VELOCITIES SMD 2040100 -16.6815 -4.97701 -15.1794 0 -0 54.3425 PRESSURE: 2040100 -11189 144.177 126.93 144.177 -11481.3 278.303 138.943 286.358 -13091.6 GPRESSURE: 2040100 891.839 -62.5614 87.644 23.8981 726.165 218.951 189.715 235.725 -845.517 PRESSAVG: 2040100 837.526 148.512 200.984 148.512 437.131 -5.00564 210.677 -0.365612 -1263.5 GPRESSAVG: 2040100 838.102 144.984 198.153 148.18 435.858 -18.5286 205.961 1.13397 -1264.75 ENERGY: 2040100 6326.4998 12348.2508 5009.1288 230.8450 -113568.6213 1286.7792 2.5100 0.0000 35005.8572 -53358.7503 306.6995 -88364.6076 -53176.0088 308.6784 -11920.6057 257.4956 453944.1901 3.7191 3.0698 SMD 2040200 -16.8586 -5.24977 -15.3258 0 -0 104.834 PRESSURE: 2040200 -11835.6 -136.3 302.349 -136.3 -12450.1 -123.46 302.286 -114.364 -13864 GPRESSURE: 2040200 249.566 -208.109 159.992 -148.693 -99.267 -102.313 424.517 -28.8379 -1677.57 PRESSAVG: 2040200 849.291 186.8 233.148 186.8 420.876 -42.1809 237.881 -29.5086 -1343.5 GPRESSAVG: 2040200 840.799 194.477 225.77 172.556 428.169 -31.9071 244.402 -35.3186 -1340.59 ENERGY: 2040200 6304.4122 12272.5913 5070.4098 247.8226 -113485.4288 1172.1474 1.2960 0.0000 35051.4303 -53365.3191 307.0988 -88416.7494 -53182.6086 308.9657 -12716.5343 -509.0911 455355.4978 -24.4433 -23.8733 SMD 2040300 -17.1293 -5.0763 -15.3149 0 -0 100.702 PRESSURE: 2040300 -10809.3 -51.4823 455.412 -51.4823 -11921.8 185.348 459.827 191.291 -13052.7 GPRESSURE: 2040300 1480.24 -0.312463 267.516 48.3225 280.974 -181.429 219.85 -6.42166 -997.442 PRESSAVG: 2040300 927.682 30.6816 204.191 30.6816 383.548 -12.1513 204.582 -2.07626 -1393.7 GPRESSAVG: 2040300 933.252 32.3875 213.906 45.2429 380.268 -14.4144 186.929 6.82986 -1396.95 ENERGY: 2040300 6223.1817 12270.4610 5024.7165 235.6813 -113493.5209 1169.3063 1.9728 0.0000 35193.1041 -53375.0972 308.3401 -88568.2014 -53184.4226 308.0308 -11927.9349 254.5912 454486.1243 -27.4890 -27.8089 SMD 2040400 -17.0449 -4.69967 -15.3646 0 -0 117.62 PRESSURE: 2040400 -10765.4 30.941 373.631 30.941 -11315.3 112.57 385.128 108.905 -13547.1 GPRESSURE: 2040400 1001.73 98.1482 80.1819 -20.196 725.803 233.488 106.717 245.864 -1247.25 PRESSAVG: 2040400 900.451 62.4954 260.155 62.4954 394.376 -13.0063 269.375 -11.0579 -1256.68 GPRESSAVG: 2040400 901.558 56.653 256.467 63.0302 391.703 -7.76334 277.582 -20.5801 -1256.16 ENERGY: 2040400 6287.0120 12214.7194 5010.1151 240.8683 -113733.7966 1251.3593 3.5362 0.0000 35468.5114 -53257.6750 310.7530 -88726.1864 -53068.7956 308.5655 -11875.9114 160.0946 453921.9459 12.7169 12.3658 SMD 2040500 -17.3196 -4.68863 -14.8532 0 0 -60.3913 PRESSURE: 2040500 -11241.1 173.327 363.58 173.327 -11567.9 -66.5488 376.493 -72.3027 -13663.6 GPRESSURE: 2040500 747.381 99.4697 91.0433 -81.2195 493.844 144.654 84.4599 321.9 -1450.63 PRESSAVG: 2040500 857.994 26.4219 168.091 26.4219 368.544 6.43353 181.921 -0.0310278 -1244.46 GPRESSAVG: 2040500 853.819 17.2411 172.155 22.9362 379.642 -2.75138 182.107 9.81741 -1247.27 ENERGY: 2040500 6353.4722 12160.3788 5079.3930 247.1191 -113690.6454 1241.4233 2.0835 0.0000 35263.8908 -53342.8848 308.9603 -88606.7756 -53153.5318 308.9579 -12157.5138 -69.8019 454267.9662 -5.9726 -4.6042 SMD 2040600 -17.5397 -4.57817 -14.775 0 0 -87.8956 PRESSURE: 2040600 -11379.2 477.144 272.553 477.144 -12006 -247.689 285.231 -240.146 -13628.4 GPRESSURE: 2040600 862.464 136.481 -35.4387 316.771 580.295 -136.925 265.224 -124.092 -1064.94 PRESSAVG: 2040600 736.798 114.198 175.668 114.198 536.518 -16.4412 190.957 -15.0463 -1224.18 GPRESSAVG: 2040600 743.686 122.181 185.172 109.192 530.882 -14.1407 185.892 -20.5238 -1216.67 ENERGY: 2040600 6356.4822 12114.6966 5056.7162 255.4562 -113708.4186 1295.4779 1.3193 0.0000 35256.4826 -53371.7877 308.8954 -88628.2703 -53182.2896 308.8416 -12337.8823 125.9408 454610.7784 16.3790 19.2989 SMD 2040700 -17.2406 -4.95347 -15.0499 0 -0 7.25379 PRESSURE: 2040700 -11969.9 -402.646 362.24 -402.646 -12185.7 -35.4534 374.864 -30.3303 -13768.9 GPRESSURE: 2040700 213.011 -274.432 190.238 -215.603 268.687 -15.7546 157.754 152.121 -1563.03 PRESSAVG: 2040700 714.349 33.4945 178.853 33.4945 488.778 -71.5814 191.155 -64.5611 -1212.19 GPRESSAVG: 2040700 713.077 33.5191 168.044 33.3529 483.328 -64.2377 196.266 -76.7205 -1215.43 ENERGY: 2040700 6422.6068 12189.4370 5024.6204 244.6674 -113378.3376 1149.1265 2.0958 0.0000 34944.4754 -53401.3082 306.1618 -88345.7836 -53217.8367 307.6792 -12641.5054 -360.4441 455853.1731 -3.0219 -6.3420 SMD 2040800 -17.4211 -4.94431 -15.3674 0 -0 117.213 PRESSURE: 2040800 -11366.7 23.4494 108.396 23.4494 -11901.8 -56.8563 112.563 -51.6006 -13398.5 GPRESSURE: 2040800 584.937 6.36241 119.389 -38.9116 346.393 -52.1354 28.6259 -23.5157 -1289.85 PRESSAVG: 2040800 662.75 -7.93377 176.976 -7.93377 528.235 -39.2783 183.646 -34.7425 -1165.02 GPRESSAVG: 2040800 655.283 -2.99527 174.809 -9.10292 532.564 -45.4342 181.325 -21.2278 -1163.8 ENERGY: 2040800 6376.6436 12202.8523 4961.1780 242.8087 -113376.1840 1124.3698 1.1659 0.0000 35099.8185 -53367.3471 307.5228 -88467.1656 -53186.3066 308.6025 -12222.3185 -119.5060 455803.8187 8.6542 8.0173 SMD 2040900 -17.0316 -4.95547 -15.4153 0 -0 133.519 PRESSURE: 2040900 -11500.6 -341.87 391.66 -341.87 -11733.6 -369.692 394.979 -360.119 -12727.6 GPRESSURE: 2040900 845.157 -279.972 368.815 -210.484 526.281 -325.606 378.447 -266.473 -654.802 PRESSAVG: 2040900 619.183 51.0176 139.211 51.0176 392.446 -61.2535 142.297 -55.5286 -1063.73 GPRESSAVG: 2040900 619.189 47.2626 148.764 55.2311 395.545 -56.3657 149.578 -59.937 -1068.44 ENERGY: 2040900 6456.5942 12256.2988 4981.0659 250.0706 -113838.0354 1540.4016 1.2409 0.0000 35013.7420 -53338.6215 306.7686 -88352.3635 -53161.6603 307.9844 -11987.2739 238.8788 454960.2657 -17.3678 -17.9033 SMD 2041000 -17.0449 -4.96378 -15.8562 0 -0 286.32 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2041000 -11421.2 -10.9864 87.4359 -10.9864 -11699.6 -232.327 86.5009 -220.087 -13228.8 GPRESSURE: 2041000 828.418 -9.44165 26.1835 130.352 494.058 -223.201 -94.6131 -65.739 -1138.6 PRESSAVG: 2041000 588.413 -92.9293 172 -92.9293 536.218 -86.1708 172.531 -71.4427 -1113.94 GPRESSAVG: 2041000 597.76 -84.1322 159.302 -74.4198 543.193 -89.6917 163.313 -79.2347 -1122.82 TIMING: 2041000 CPU: 17929.3, 0.0229658/step Wall: 17929.3, 0.0229658/step, 33.2877 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2041000 6369.0050 12275.6921 4970.8019 251.3551 -113470.0125 1216.7641 0.9792 0.0000 35113.2318 -53272.1834 307.6403 -88385.4152 -53087.8891 308.6110 -12116.5458 61.2906 455523.1789 3.5630 6.0431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2041000 WRITING COORDINATES TO DCD FILE AT STEP 2041000 WRITING COORDINATES TO RESTART FILE AT STEP 2041000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2041000 FINISHED WRITING RESTART VELOCITIES SMD 2041100 -17.1788 -5.10399 -15.6351 0 -0 209.174 PRESSURE: 2041100 -11605.6 -15.215 488.687 -15.215 -11702.8 -422.573 487.404 -413.169 -13483.9 GPRESSURE: 2041100 917.312 148.044 215.596 -171.262 504.737 -521.36 206.166 -407.519 -1114.72 PRESSAVG: 2041100 585.622 -17.0735 141.044 -17.0735 473.519 -64.3889 140.951 -54.072 -1143.47 GPRESSAVG: 2041100 583.981 -28.2489 146.521 -32.4719 462.996 -70.4584 138.92 -38.7933 -1128.52 ENERGY: 2041100 6431.7733 12327.5050 5062.2422 238.6508 -113818.5114 1473.2142 0.7063 0.0000 35028.7340 -53255.6856 306.9000 -88284.4196 -53069.2036 308.2777 -12264.0908 102.4430 454608.9898 -28.1090 -27.1807 SMD 2041200 -17.3014 -5.14784 -15.9078 0 -0 303.554 PRESSURE: 2041200 -11946.1 104.031 119.828 104.031 -11830.6 -417.301 121.755 -395.564 -13110.2 GPRESSURE: 2041200 679.955 20.8356 49.4433 -143.23 509.436 -291.539 60.1295 -175.327 -840.262 PRESSAVG: 2041200 674.173 67.9068 198.714 67.9068 484.228 -172.007 201.873 -156.459 -1091.13 GPRESSAVG: 2041200 668.118 81.6915 197.576 56.7168 489.154 -161.342 200.829 -147.981 -1093.97 ENERGY: 2041200 6300.9174 12092.8807 5055.7423 243.8696 -113780.8581 1439.7746 1.5483 0.0000 35434.4960 -53211.6292 310.4550 -88646.1252 -53024.4938 309.0950 -12295.6655 116.3762 455876.5233 22.4234 21.1020 SMD 2041300 -17.1761 -5.14579 -16.0527 0 -0 353.532 PRESSURE: 2041300 -11690.6 36.0754 482.901 36.0754 -11437.4 -274.481 483.423 -255.638 -12865.5 GPRESSURE: 2041300 697.153 -114.454 263.726 68.2188 761.58 -173.022 313.629 -62.5924 -704.91 PRESSAVG: 2041300 614.623 20.9475 181.294 20.9475 479.432 -22.3962 182.005 -4.88018 -942.481 GPRESSAVG: 2041300 624.22 2.43857 186.409 28.8707 467.303 -24.5414 189.454 -14.0012 -949.365 ENERGY: 2041300 6322.0551 12296.4295 4985.8589 259.3973 -113873.2824 1561.5157 1.1948 0.0000 35171.9848 -53274.8463 308.1551 -88446.8311 -53093.2232 309.2620 -11997.8433 251.2743 454473.2611 50.5244 47.3861 SMD 2041400 -16.7079 -5.18926 -15.6668 0 -0 219.145 PRESSURE: 2041400 -11629.7 -300.291 460.053 -300.291 -12277 63.9093 465.413 79.7187 -13078.4 GPRESSURE: 2041400 615.711 -199.517 444.688 -158.231 68.0403 192.927 460.412 113.13 -983.078 PRESSAVG: 2041400 643.562 -53.8992 152.548 -53.8992 461.478 -96.7638 155.616 -82.075 -1058.46 GPRESSAVG: 2041400 640.152 -36.0265 149.809 -59.4847 464.471 -89.4848 142.854 -88.3585 -1050.28 ENERGY: 2041400 6290.4762 12326.3706 5012.7220 271.2453 -113785.9016 1492.1423 1.0660 0.0000 35053.6206 -53338.2585 307.1180 -88391.8791 -53149.6623 309.2828 -12328.3382 -99.7757 455562.0934 15.5275 18.1156 SMD 2041500 -16.8174 -5.01462 -15.3417 0 -0 105.837 PRESSURE: 2041500 -11878.8 -50.2329 270.666 -50.2329 -11889.4 -310.195 281.425 -302.283 -12891.6 GPRESSURE: 2041500 671.355 149.966 3.59591 102.379 538.923 -140.424 259.902 -13.218 -745.281 PRESSAVG: 2041500 653.427 -52.5993 229.04 -52.5993 426.968 10.1305 238.142 23.4626 -1091.24 GPRESSAVG: 2041500 648.033 -52.3958 235.359 -44.0494 435.359 -2.05046 237.178 25.7554 -1086.8 ENERGY: 2041500 6310.0514 12310.1925 5006.8436 255.7521 -113698.7396 1438.2638 1.7438 0.0000 35062.6572 -53313.2352 307.1972 -88375.8924 -53130.3270 308.9498 -12219.9475 154.9991 455644.8323 -3.6138 -1.1362 SMD 2041600 -16.891 -4.99322 -14.9056 0 0 -45.9934 PRESSURE: 2041600 -12492.5 -164.548 258.224 -164.548 -12123.3 -67.0596 268.973 -56.3812 -13929.2 GPRESSURE: 2041600 344.858 -233.647 113.525 -186.46 260.374 48.2979 165.347 31.3352 -1709.86 PRESSAVG: 2041600 688.905 -5.47783 247.804 -5.47783 415.553 0.254461 258.285 6.19292 -1093.88 GPRESSAVG: 2041600 685.908 -12.3561 240.525 -3.20016 403.705 -2.48909 259.987 10.0269 -1093.01 ENERGY: 2041600 6460.7319 12288.5861 5068.8725 248.9795 -113603.9739 1165.8725 3.4996 0.0000 35182.0159 -53185.4158 308.2429 -88367.4317 -53012.0287 308.3631 -12848.3373 -368.2106 454904.3249 3.5272 -1.1332 SMD 2041700 -16.745 -4.68633 -15.1513 0 -0 39.005 PRESSURE: 2041700 -11890.1 -291.837 348.493 -291.837 -11869.9 94.7317 358.371 121.639 -13459.8 GPRESSURE: 2041700 713.761 -146.464 -23.2135 -117.726 462.973 34.6028 163.213 -171.843 -1095.97 PRESSAVG: 2041700 706.747 -120.683 245.712 -120.683 517.861 55.4974 255.057 72.7921 -1153.96 GPRESSAVG: 2041700 708.238 -118.643 245.719 -122.403 516.35 57.8991 256.272 65.4589 -1157.28 ENERGY: 2041700 6340.8539 12257.9093 5091.0422 236.4588 -113749.8060 1393.3945 6.4196 0.0000 35257.8884 -53165.8394 308.9077 -88423.7278 -52984.0594 309.2399 -12406.6198 26.9209 454640.8197 23.5502 22.4369 SMD 2041800 -16.95 -4.34981 -15.3054 0 -0 92.1921 PRESSURE: 2041800 -10991.3 63.1279 722.416 63.1279 -11857.4 16.1304 725.148 43.5377 -13193.3 GPRESSURE: 2041800 1000.88 -31.0469 214.767 -33.5381 258.435 -140.803 247.861 -150.277 -1188.79 PRESSAVG: 2041800 706.336 -18.8006 315.984 -18.8006 517.563 8.62868 324.704 37.3399 -1210.7 GPRESSAVG: 2041800 707.432 -15.3015 314.242 -14.1729 520.363 13.2645 328.367 38.0228 -1218.8 ENERGY: 2041800 6286.7095 12334.4259 5027.2936 225.2677 -113448.2881 1285.3616 3.0020 0.0000 35096.5982 -53189.6296 307.4946 -88286.2278 -53006.4477 308.8211 -12014.0039 23.5099 455461.6625 4.4011 2.9994 SMD 2041900 -16.7377 -4.2089 -15.1415 0 -0 34.9209 PRESSURE: 2041900 -10936 -23.6008 328.317 -23.6008 -11314.3 248.261 337.319 259.165 -13674 GPRESSURE: 2041900 896.4 -244.634 65.026 -16.7528 454.557 125.305 296.092 134.506 -1321.46 PRESSAVG: 2041900 694.181 -77.905 248.379 -77.905 432.078 -11.5806 255.668 9.29221 -1269.72 GPRESSAVG: 2041900 700.448 -94.1343 247.029 -79.8291 429.491 -14.4106 258.501 20.9995 -1266.96 ENERGY: 2041900 6277.3689 12271.0283 4997.1287 246.7458 -113442.3742 1124.1259 2.1816 0.0000 35391.6180 -53132.1769 310.0793 -88523.7949 -52938.9180 308.9935 -11974.7767 9.8334 454717.4272 -47.8210 -45.6726 SMD 2042000 -16.7628 -3.90789 -15.6988 0 -0 228.182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2042000 -10854.8 161.582 608.517 161.582 -11101.2 443.495 609.906 452.286 -13311.1 GPRESSURE: 2042000 1280.95 -12.5306 477.345 77.8371 835.372 206.901 475.185 109.896 -929.034 PRESSAVG: 2042000 799.18 -0.293584 283.207 -0.293584 540.553 72.6057 288.576 79.6863 -1284.41 GPRESSAVG: 2042000 791.537 13.346 291.367 -5.98005 541.224 69.7438 289.497 70.4922 -1269.3 TIMING: 2042000 CPU: 17952.2, 0.0228989/step Wall: 17952.2, 0.0228989/step, 33.1843 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2042000 6356.5441 12245.8026 5035.1256 236.5626 -113524.6207 1352.7613 2.0422 0.0000 35182.1417 -53113.6404 308.2440 -88295.7821 -52928.5560 308.9315 -11755.7168 395.7617 454276.2482 18.4396 21.1530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2042000 WRITING COORDINATES TO DCD FILE AT STEP 2042000 WRITING COORDINATES TO RESTART FILE AT STEP 2042000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2042000 FINISHED WRITING RESTART VELOCITIES SMD 2042100 -16.5629 -3.69619 -15.7754 0 -0 254.44 PRESSURE: 2042100 -11713 420.992 -36.0107 420.992 -12254.5 -255.115 -32.899 -249.302 -13650.4 GPRESSURE: 2042100 413.503 193.087 -99.4538 109.256 -98.4817 -226.076 161.532 -53.1085 -1405.23 PRESSAVG: 2042100 714.902 -4.31619 215.06 -4.31619 569.923 64.5279 216.763 74.2445 -1243.53 GPRESSAVG: 2042100 711.971 -17.3551 212.368 -5.74681 579.138 71.4629 216.445 72.4774 -1246.82 ENERGY: 2042100 6360.4061 12170.4426 5002.4118 261.1130 -113318.1622 1000.4176 2.4311 0.0000 35350.1472 -53170.7930 309.7160 -88520.9402 -52985.3422 309.2214 -12539.2784 -363.4021 455257.6449 13.7663 14.7612 SMD 2042200 -16.7937 -3.47175 -15.6017 0 -0 193.729 PRESSURE: 2042200 -11730 -18.0761 482.798 -18.0761 -11792.8 -226.026 486.791 -212.717 -13282.2 GPRESSURE: 2042200 315.265 -253.98 374.525 -87.3297 497.24 -133.136 450.747 7.31718 -1047.26 PRESSAVG: 2042200 741.898 39.3107 142.33 39.3107 558.555 -36.1424 146.414 -28.8619 -1274.22 GPRESSAVG: 2042200 751.244 48.5071 145.044 39.5036 550.876 -38.0685 138.44 -17.5969 -1285.85 ENERGY: 2042200 6384.9170 12367.7714 5020.4210 235.7438 -113237.8652 970.1896 2.4347 0.0000 35023.6450 -53232.7427 306.8554 -88256.3878 -53051.4394 308.8787 -12268.3587 -78.2524 454512.1523 8.7448 5.4226 SMD 2042300 -16.646 -3.43183 -15.6219 0 -0 200.412 PRESSURE: 2042300 -11231 195.914 166.365 195.914 -11793.8 -379.623 173.154 -368.337 -13458.1 GPRESSURE: 2042300 669.581 -81.7206 -25.8804 -52.0073 641.283 -243.313 169.215 -193.61 -1248.99 PRESSAVG: 2042300 717.611 -33.49 283.79 -33.49 495.711 -16.8656 287.927 -3.85663 -1205.95 GPRESSAVG: 2042300 713.216 -29.3609 276.192 -28.2614 510.578 -18.2534 293.443 -0.607175 -1201.92 ENERGY: 2042300 6349.9210 12205.8235 4916.3649 231.2967 -113164.8572 937.9739 2.8951 0.0000 35232.2036 -53288.3786 308.6827 -88520.5821 -53098.8891 308.1567 -12160.9696 20.6265 454169.6831 2.4591 7.2927 SMD 2042400 -16.6253 -3.35949 -15.0582 0 -0 4.24822 PRESSURE: 2042400 -12175.6 261.802 529.377 261.802 -12396.1 -144.938 536.592 -130.407 -13375.3 GPRESSURE: 2042400 336.412 202.925 353.445 278.142 143.316 -120.255 296.371 -187.943 -1137.68 PRESSAVG: 2042400 689.995 34.3188 186.161 34.3188 620.91 -48.057 194.955 -35.7996 -1215.82 GPRESSAVG: 2042400 685.207 33.7163 182.478 36.4315 615.166 -46.5735 202.449 -52.2641 -1213.14 ENERGY: 2042400 6351.3230 12275.7297 5051.0937 254.7690 -113249.8848 900.7805 1.9312 0.0000 35157.0954 -53257.1622 308.0246 -88414.2576 -53064.5320 308.8422 -12648.9651 -219.3157 454338.0553 31.6936 29.0768 SMD 2042500 -16.502 -3.77527 -15.6676 0 -0 215.605 PRESSURE: 2042500 -11348.1 298.638 217.77 298.638 -11892.6 -216.462 222.066 -194.304 -12868.4 GPRESSURE: 2042500 962.259 52.11 170.714 30.0496 391.034 -211.622 68.8136 -53.0163 -925.766 PRESSAVG: 2042500 662.151 -43.2189 210.951 -43.2189 435.437 -1.95474 215.441 15.4532 -1141.79 GPRESSAVG: 2042500 669.192 -53.5259 220.026 -49.0843 429.445 1.96602 209.614 11.5336 -1152.36 ENERGY: 2042500 6294.3671 12266.7790 5011.2631 258.5794 -113523.3712 1325.1082 2.8673 0.0000 35078.8194 -53285.5876 307.3388 -88364.4070 -53102.3948 308.2056 -12036.3740 142.5088 454814.6789 -14.7331 -17.9089 SMD 2042600 -16.3913 -4.33815 -15.2898 0 -0 84.0001 PRESSURE: 2042600 -10873.6 190.363 98.9882 190.363 -11797.4 -64.8999 110.811 -55.5053 -12895.1 GPRESSURE: 2042600 1177.7 58.9453 53.7117 233.431 414.976 33.3636 157.57 -6.31695 -923.414 PRESSAVG: 2042600 737.014 37.4641 205.223 37.4641 530.706 -233.418 212.212 -215.803 -1160.46 GPRESSAVG: 2042600 739.566 51.5935 199.22 35.1432 533.676 -240.204 206.607 -204.307 -1157.52 ENERGY: 2042600 6322.8586 12219.6248 4960.5149 259.4722 -113533.4345 1385.2467 3.2417 0.0000 35060.3464 -53322.1292 307.1769 -88382.4756 -53137.5409 308.4178 -11855.3848 223.0869 455183.0009 35.7535 38.5750 SMD 2042700 -16.9023 -4.51085 -14.7323 0 0 -110.031 PRESSURE: 2042700 -11739.5 127.46 104.768 127.46 -11975.3 40.0409 114.838 45.7309 -13447.2 GPRESSURE: 2042700 686.535 110.313 113.327 334.048 569.426 131.134 42.4244 160.872 -1261.69 PRESSAVG: 2042700 729.515 38.664 194.839 38.664 495.48 -210.278 207.047 -203.008 -1231.31 GPRESSAVG: 2042700 730.934 38.8565 195.759 38.1987 490.204 -208.9 217.002 -199.983 -1226.58 ENERGY: 2042700 6436.1991 12159.3838 5038.9111 252.5692 -114075.4966 1548.8352 1.8409 0.0000 35337.0964 -53300.6609 309.6017 -88637.7573 -53120.1705 308.6629 -12387.3554 -1.9087 454519.3176 -2.1043 -1.8130 SMD 2042800 -17.3661 -4.248 -15.172 0 -0 42.3943 PRESSURE: 2042800 -11682.9 226.157 226.604 226.157 -11321.2 65.4563 239.517 70.1747 -13107.6 GPRESSURE: 2042800 691.775 404.818 207.065 225.483 729.284 83.6338 124.527 124.429 -1005.79 PRESSAVG: 2042800 798.217 29.9079 194.78 29.9079 536.657 -43.2293 206.584 -36.7615 -1378.53 GPRESSAVG: 2042800 787.833 23.8963 197.037 36.5289 537.873 -39.5434 204.062 -27.8452 -1376.72 ENERGY: 2042800 6344.9409 12223.3335 5018.4685 235.6239 -113387.2891 1134.6662 1.7696 0.0000 35091.1012 -53337.3854 307.4464 -88428.4866 -53154.8283 308.4585 -12037.2566 138.4244 454837.0794 -14.5524 -17.0046 SMD 2042900 -17.2968 -4.30772 -15.5251 0 -0 164.717 PRESSURE: 2042900 -12136 -89.4451 335.7 -89.4451 -12343.8 -165.123 337.663 -149.846 -13591.2 GPRESSURE: 2042900 144.778 22.2947 267.717 -85.9522 -272.734 -156.245 303.731 -111.43 -1813.09 PRESSAVG: 2042900 706.38 67.4324 253.601 67.4324 574.731 -95.7149 261.821 -85.3696 -1190.42 GPRESSAVG: 2042900 721.415 58.3959 249.431 67.3587 573.319 -107.435 264.74 -97.0669 -1195.46 ENERGY: 2042900 6348.0329 12269.5157 5021.0525 261.7506 -112941.7846 785.1190 1.6448 0.0000 34881.5537 -53373.1154 305.6105 -88254.6691 -53190.0833 307.8463 -12690.3378 -647.0139 455522.0972 30.2305 33.0907 SMD 2043000 -16.9744 -4.52329 -15.5847 0 -0 185.074 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2043000 -11287.4 -479.254 506.459 -479.254 -11542.3 -326.373 508.408 -308.451 -13170.8 GPRESSURE: 2043000 1127.3 -207.127 521.372 -312.946 769.579 -429.847 440.562 -230.592 -887.43 PRESSAVG: 2043000 663.207 -85.9391 220.292 -85.9391 450.277 -79.3825 221.594 -60.6156 -1141.26 GPRESSAVG: 2043000 657.694 -77.145 212.392 -100.964 456.717 -66.4622 218.765 -76.1 -1146.46 TIMING: 2043000 CPU: 17975.1, 0.0229035/step Wall: 17975.1, 0.0229035/step, 33.1847 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2043000 6329.4273 12228.7581 4942.1676 245.6065 -113427.8866 1152.9921 2.5728 0.0000 35192.0448 -53334.3174 308.3308 -88526.3622 -53153.7186 307.5172 -12000.1986 336.4819 454619.0070 -9.2573 -10.6827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2043000 WRITING COORDINATES TO DCD FILE AT STEP 2043000 WRITING COORDINATES TO RESTART FILE AT STEP 2043000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2043000 FINISHED WRITING RESTART VELOCITIES SMD 2043100 -17.1529 -4.3082 -15.2841 0 -0 80.2897 PRESSURE: 2043100 -11371.8 -52.4593 388.265 -52.4593 -12090.1 -268.332 397.227 -255.502 -13253.6 GPRESSURE: 2043100 787.217 163.359 462.526 109.867 267.378 -258.251 465.835 -297.086 -1138.22 PRESSAVG: 2043100 756.086 -48.2689 240.927 -48.2689 487.034 -19.6479 247.951 -4.29991 -1214.99 GPRESSAVG: 2043100 747.197 -47.8047 251.459 -21.9405 486.613 -19.2137 236.123 5.16156 -1211.03 ENERGY: 2043100 6365.9513 12267.8475 5002.6571 250.1653 -113385.9748 1007.4802 4.1106 0.0000 35166.9807 -53320.7822 308.1112 -88487.7628 -53134.2440 307.7699 -12238.4687 -27.8742 454468.1424 9.3784 7.5937 SMD 2043200 -17.2338 -4.34589 -14.7937 0 0 -90.4366 PRESSURE: 2043200 -12035.8 51.4811 342.038 51.4811 -11935 -86.3926 351.89 -76.7608 -13363.7 GPRESSURE: 2043200 165.478 59.2563 423.66 131.545 119.189 -221.241 298.348 -176.48 -1275.81 PRESSAVG: 2043200 673.057 86.723 147.938 86.723 488.757 -95.2903 159.529 -85.6993 -1154.94 GPRESSAVG: 2043200 677.395 82.0073 159.74 73.6794 491.565 -105.034 160.646 -86.8399 -1156.65 ENERGY: 2043200 6284.1572 12266.0387 5004.1440 237.1266 -113261.2569 1092.9437 3.2415 0.0000 35092.2488 -53281.3564 307.4565 -88373.6052 -53100.6902 307.6931 -12444.8316 -330.3796 454727.8715 2.2914 4.1024 LDB: ============= START OF LOAD BALANCING ============== 17987.3 LDB: ============== END OF LOAD BALANCING =============== 17987.3 SMD 2043300 -17.1576 -4.38819 -14.8134 0 0 -83.9414 PRESSURE: 2043300 -11359.7 26.4606 346.657 26.4606 -10482.4 -52.453 348.759 -42.7261 -12160 GPRESSURE: 2043300 801.328 41.9835 197.144 55.708 1675.28 -28.5858 284.292 -28.1402 -20.6379 PRESSAVG: 2043300 506.011 -5.64044 224.82 -5.64044 596.222 -93.349 231.048 -83.352 -983.175 GPRESSAVG: 2043300 508.384 -10.176 216.972 -4.61211 601.213 -90.3069 228.729 -69.5569 -981.115 ENERGY: 2043300 6316.6931 12252.8797 5054.7125 250.8856 -113609.2475 1443.5989 1.7985 0.0000 34984.0876 -53304.5915 306.5088 -88288.6791 -53120.4006 308.3310 -11334.0262 818.6581 453983.4989 39.6862 42.8275 LDB: ============= START OF LOAD BALANCING ============== 17989.6 LDB: TIME 17989.6 LOAD: AVG 1.51044 MAX 1.56586 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22693 LDB: TIME 17989.6 LOAD: AVG 1.51044 MAX 1.56586 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22693 LDB: ============== END OF LOAD BALANCING =============== 17989.6 SMD 2043400 -16.6922 -4.63481 -14.7855 0 0 -93.9603 PRESSURE: 2043400 -12814.5 131.078 462.209 131.078 -12203.1 -104.218 467.406 -89.1514 -13815.6 GPRESSURE: 2043400 -289.523 196.743 580.955 135.377 155.492 -56.1915 251.79 -217.429 -1669.37 PRESSAVG: 2043400 548.362 74.2614 267.306 74.2614 651.532 -135.624 270.159 -124.577 -1118.25 GPRESSAVG: 2043400 551.017 69.8655 262.017 72.8058 650.819 -130.719 277 -136.654 -1117.18 ENERGY: 2043400 6475.8261 12067.7666 5046.7404 261.3466 -113406.7909 1083.4422 1.7575 0.0000 35309.0094 -53160.9020 309.3556 -88469.9114 -52978.1788 308.1058 -12944.3897 -601.1344 455394.0555 27.2143 28.2171 SMD 2043500 -16.3907 -4.86277 -15.0665 0 -0 3.28896 PRESSURE: 2043500 -11288 -272.044 39.168 -272.044 -11594.6 55.8053 34.5964 70.4248 -12781.2 GPRESSURE: 2043500 516.963 15.5507 -46.212 -175.723 627.269 39.2829 -70.8273 -25.2225 -729.547 PRESSAVG: 2043500 546.126 -75.8211 207.153 -75.8211 439.671 -52.2225 206.823 -36.2092 -1063.94 GPRESSAVG: 2043500 541.484 -59.581 209.783 -83.0059 432.978 -62.8898 208.187 -32.3557 -1068.16 ENERGY: 2043500 6395.4287 12213.2603 5012.6206 233.5586 -113324.6137 1167.7453 1.8484 0.0000 35118.9616 -53181.1901 307.6905 -88300.1518 -52996.0631 309.6154 -11887.9555 138.2283 454397.5254 -26.0469 -31.2334 SMD 2043600 -16.6961 -4.58053 -15.1388 0 -0 28.0857 PRESSURE: 2043600 -11542.2 -358.933 23.2536 -358.933 -11632.7 77.8099 16.0529 92.8323 -12979.8 GPRESSURE: 2043600 606.405 -122.139 -108.362 -192.778 854.707 102.095 45.4063 69.5351 -1023.47 PRESSAVG: 2043600 581.132 20.1306 167.823 20.1306 470.768 -69.4718 162.746 -53.6832 -996.932 GPRESSAVG: 2043600 578.181 7.32695 174.964 27.9974 479.683 -68.1152 167.822 -62.3632 -986.587 ENERGY: 2043600 6327.3862 12174.2525 5008.3604 274.5709 -113339.9273 1199.5216 2.6845 0.0000 35270.2565 -53082.8946 309.0161 -88353.1511 -52895.3014 309.6500 -12051.5786 145.8806 454185.5943 18.3225 23.7589 SMD 2043700 -17.3529 -4.19329 -15.2029 0 -0 49.9934 PRESSURE: 2043700 -12300.7 -7.13422 249.37 -7.13422 -12422 230.023 253.105 239.928 -13614.1 GPRESSURE: 2043700 265.461 -8.91853 197.036 -99.3737 500.602 335.357 212.535 245.618 -1465.53 PRESSAVG: 2043700 580.773 -64.2248 151.179 -64.2248 716.487 -71.8439 146.145 -58.098 -1298.79 GPRESSAVG: 2043700 592.363 -56.7324 141.598 -66.8293 704.07 -71.4776 151.636 -48.884 -1305.6 ENERGY: 2043700 6346.5235 12214.9909 5041.3632 256.4504 -113317.9605 1050.0367 3.0465 0.0000 35285.8127 -53119.7366 309.1523 -88405.5494 -52931.9070 309.3893 -12778.9375 -233.1545 454399.6883 -0.5116 -3.0563 SMD 2043800 -17.0112 -4.85326 -15.0708 0 -0 3.73472 PRESSURE: 2043800 -12098.8 -254.948 466.997 -254.948 -12374.8 -207.603 452.115 -194.323 -13472.6 GPRESSURE: 2043800 537.75 -83.6196 258.541 -86.142 307.269 -56.8377 302.476 -103.99 -1181 PRESSAVG: 2043800 660.563 33.8428 282.596 33.8428 550.654 -117.711 275.103 -104.607 -1184.81 GPRESSAVG: 2043800 654.065 46.1917 291.654 33.8851 547.885 -121.228 269.229 -103.141 -1180.53 ENERGY: 2043800 6569.1507 12174.4946 5024.0278 243.2433 -113427.8550 1197.2290 3.4312 0.0000 35101.0510 -53115.2273 307.5336 -88216.2782 -52939.2086 309.5497 -12648.7420 -111.9948 454282.0071 8.8023 7.1393 SMD 2043900 -17.3586 -5.24276 -15.0233 0 0 -13.0819 PRESSURE: 2043900 -11695.5 191.326 448.415 191.326 -12002.6 -44.4648 437.774 -38.2977 -12950.4 GPRESSURE: 2043900 541.274 19.1281 271.262 10.1057 139.538 -124.96 374.303 -97.482 -1035.4 PRESSAVG: 2043900 713.085 38.0048 199.655 38.0048 444.94 -130.86 185.81 -117.553 -1114.96 GPRESSAVG: 2043900 698.737 25.0469 198.9 44.0116 448.418 -123.145 183.918 -116.75 -1117.99 ENERGY: 2043900 6337.8816 12297.6864 4987.1249 252.3305 -113326.2723 1074.1998 2.7002 0.0000 35352.7487 -53021.6001 309.7388 -88374.3488 -52836.7533 309.2492 -12216.1846 -118.1944 455229.2070 14.3538 9.7219 SMD 2044000 -17.8405 -5.30968 -15.09 0 -0 9.71522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2044000 -11814.9 352.306 -85.1898 352.306 -11248.1 108.017 -69.129 106.049 -13069.7 GPRESSURE: 2044000 551.126 116.004 38.4772 241.786 680.138 -49.4181 -45.752 -55.0192 -960.817 PRESSAVG: 2044000 562.149 -35.0456 254.357 -35.0456 590.254 -107.26 251.768 -101.85 -1137.03 GPRESSAVG: 2044000 575.99 -39.6248 252.974 -45.6109 584.447 -107.357 248.345 -111.293 -1132.81 TIMING: 2044000 CPU: 17998, 0.022938/step Wall: 17998, 0.022938/step, 33.2283 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2044000 6341.0239 12208.5590 4989.1676 262.4087 -113412.4794 1321.7579 2.4504 0.0000 35212.9515 -53074.1604 308.5140 -88287.1119 -52889.8456 309.3816 -12044.2559 90.1488 454868.2550 5.1239 9.2104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2044000 WRITING COORDINATES TO DCD FILE AT STEP 2044000 WRITING COORDINATES TO RESTART FILE AT STEP 2044000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2044000 FINISHED WRITING RESTART VELOCITIES SMD 2044100 -17.6294 -4.95022 -15.2257 0 -0 56.507 PRESSURE: 2044100 -11243.1 -208.577 272.61 -208.577 -11279 -39.2147 276.647 -37.1965 -12678.3 GPRESSURE: 2044100 988.63 -148.531 326.314 57.4521 697.901 -129.865 356.427 -267.8 -718.492 PRESSAVG: 2044100 566.863 -21.2623 183.383 -21.2623 584.6 -60.7255 190.604 -58.1104 -1119.92 GPRESSAVG: 2044100 575.698 -14.7592 182.819 -7.16653 586.88 -61.0991 193.536 -57.0922 -1127 ENERGY: 2044100 6379.0826 12263.0787 5012.0366 256.7273 -113486.6667 1276.5715 2.3120 0.0000 35362.0647 -52934.7932 309.8204 -88296.8579 -52749.4315 309.7439 -11733.4911 322.6797 454768.8846 10.5150 11.8599 SMD 2044200 -17.2333 -5.00824 -15.5243 0 -0 159.914 PRESSURE: 2044200 -11593.4 276.102 345.147 276.102 -11219 -7.31366 361.773 -5.94089 -13642.8 GPRESSURE: 2044200 574.107 270.27 252.079 352.634 761.221 -104.929 420.085 -225.389 -1572.2 PRESSAVG: 2044200 629.901 -34.5196 264.733 -34.5196 607.811 -67.829 275.306 -65.7443 -1268.5 GPRESSAVG: 2044200 616.2 -32.6096 250.619 -29.9496 617.478 -70.8858 279.589 -69.5651 -1266.07 ENERGY: 2044200 6368.9365 12193.8465 5046.0032 242.1576 -113225.0646 1152.0569 3.7643 0.0000 35197.0949 -53021.2046 308.3751 -88218.2994 -52834.3192 309.4552 -12151.7122 -78.9583 454820.3970 -10.2620 -10.7973 SMD 2044300 -17.2914 -5.10597 -15.6358 0 -0 198.307 PRESSURE: 2044300 -11215.1 297.45 586.373 297.45 -10679.5 -106.564 591.824 -97.4583 -13241.1 GPRESSURE: 2044300 1229.16 224.176 472.161 72.8908 1161.55 -227.066 433.82 -203.954 -1151.89 PRESSAVG: 2044300 674.042 46.0195 227.018 46.0195 678.092 -85.4707 237.453 -79.7972 -1261.98 GPRESSAVG: 2044300 681.746 43.4868 228.167 27.3904 681.866 -84.6496 237.96 -74.8876 -1253.71 ENERGY: 2044300 6373.2721 12125.3506 4997.3843 236.9479 -113423.3637 1240.7569 2.8664 0.0000 35439.6019 -53007.1837 310.4998 -88446.7856 -52818.9787 309.0456 -11711.8983 412.9379 453857.1280 30.0501 36.6328 SMD 2044400 -17.5401 -5.09024 -15.6048 0 -0 187.188 PRESSURE: 2044400 -12117.3 222.098 455.007 222.098 -11638.4 -204.849 460.739 -191.44 -13852.4 GPRESSURE: 2044400 576.662 161.048 288.728 36.9531 448.669 -40.2128 287.158 -262.738 -1769.75 PRESSAVG: 2044400 661.327 38.887 184.012 38.887 639.953 -56.9865 186.859 -45.3167 -1309.34 GPRESSAVG: 2044400 662.845 29.7873 192.608 40.4937 632.626 -54.6376 177.063 -40.1224 -1314.41 ENERGY: 2044400 6377.8976 12166.0234 5073.3075 257.2728 -113116.7716 1020.2694 1.9437 0.0000 35187.6825 -53032.3748 308.2926 -88220.0573 -52844.6114 309.2916 -12536.0391 -248.1402 454584.8909 -2.6854 -6.3122 SMD 2044500 -17.6784 -4.95951 -15.2384 0 -0 59.5375 PRESSURE: 2044500 -12094.3 -121.056 151.109 -121.056 -12269.3 318.929 167.789 320.308 -14173.1 GPRESSURE: 2044500 634.304 -143.348 148.644 -115.364 385.304 140.641 99.3148 107.083 -1684.01 PRESSAVG: 2044500 725.487 -83.986 174.868 -83.986 569.246 -43.901 185.117 -38.6956 -1263.6 GPRESSAVG: 2044500 729.04 -73.691 168.788 -75.3284 571.479 -34.9556 197.713 -43.1089 -1262.46 ENERGY: 2044500 6407.2410 12301.5902 4993.5614 240.8612 -113712.1914 1310.7295 3.1236 0.0000 35388.6440 -53066.4406 310.0533 -88455.0846 -52882.9879 309.7101 -12845.5589 -221.4672 453281.6631 10.3766 12.6878 SMD 2044600 -17.5658 -4.65259 -15.0118 0 0 -19.5329 PRESSURE: 2044600 -11516.4 278.597 809.737 278.597 -11480 -81.5583 824.932 -73.2893 -12896.1 GPRESSURE: 2044600 802.409 100.763 457.323 72.0183 810.417 11.4689 441.962 -113.037 -906.319 PRESSAVG: 2044600 830.805 -79.3068 293.275 -79.3068 546.149 -36.4814 310.873 -33.2426 -1314.42 GPRESSAVG: 2044600 821.895 -88.744 296.776 -83.174 554.437 -48.1876 301.413 -31.7153 -1317.79 ENERGY: 2044600 6312.0737 12424.4120 5109.4080 234.6017 -113562.8829 1179.3630 2.9680 0.0000 35391.1086 -52908.9477 310.0749 -88300.0564 -52720.6122 309.9651 -11964.1859 235.5023 454272.1270 20.8435 19.5126 SMD 2044700 -17.4031 -4.42211 -14.8782 0 0 -66.2667 PRESSURE: 2044700 -11740.6 -436.724 651.077 -436.724 -11783.6 42.0915 664.895 46.7907 -13046.1 GPRESSURE: 2044700 684.335 -194.549 383.995 -343.159 705.493 163.34 403.958 217.754 -807.859 PRESSAVG: 2044700 795.029 -127.101 308.883 -127.101 437.508 -140.174 324.002 -133.975 -1205.2 GPRESSAVG: 2044700 789.971 -124.617 304.019 -124.251 427.716 -137.675 324.853 -129.757 -1206.1 ENERGY: 2044700 6399.0307 12363.6878 5032.8255 251.9017 -113531.5067 1382.7082 2.4302 0.0000 35128.3218 -52970.6007 307.7725 -88098.9225 -52784.4779 309.8045 -12190.1337 193.9898 453190.0757 9.1112 3.8616 SMD 2044800 -17.0816 -4.3892 -15.0817 0 -0 4.06513 PRESSURE: 2044800 -11137.2 -399.57 411.557 -399.57 -11452.9 -120.603 418.524 -121.56 -13613 GPRESSURE: 2044800 1128.67 -363.951 219.23 -115.259 851.898 -61.0477 289.494 -182.419 -1333.68 PRESSAVG: 2044800 723.889 -79.3798 280.869 -79.3798 520.803 -109.206 290.91 -107.167 -1208.37 GPRESSAVG: 2044800 727.142 -79.4044 288.967 -77.8067 510.016 -101.992 284.892 -121.731 -1206.48 ENERGY: 2044800 6418.1175 12193.0989 5046.4801 255.2313 -113295.8800 1197.6681 1.8045 0.0000 35231.2282 -52952.2514 308.6741 -88183.4796 -52771.7780 310.1075 -12067.6969 215.6316 453865.7986 12.1086 10.2266 SMD 2044900 -16.7018 -4.2626 -15.1466 0 -0 26.2528 PRESSURE: 2044900 -11269.2 -251.422 899.295 -251.422 -11018 -330.515 910.274 -326.09 -13426.4 GPRESSURE: 2044900 539.46 54.027 468.229 -244.067 851.082 -145.056 602.715 -56.5148 -1412.22 PRESSAVG: 2044900 649.37 -7.48655 279.942 -7.48655 635.627 -84.0719 288.259 -83.8845 -1242.09 GPRESSAVG: 2044900 649.608 0.378854 266.148 -12.2608 639.914 -83.7012 292.779 -73.8385 -1247.86 ENERGY: 2044900 6350.4637 12345.4627 5080.7473 247.0387 -113081.0632 1135.0971 2.2963 0.0000 35067.5759 -52852.3815 307.2403 -87919.9574 -52664.1320 310.0199 -11904.5167 -7.2272 455521.0090 14.3014 13.8859 SMD 2045000 -16.7275 -4.33463 -15.1605 0 -0 30.7336 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2045000 -11526.6 -317.501 1066.34 -317.501 -11832.5 254.789 1076.37 250.393 -13227.3 GPRESSURE: 2045000 431.099 -308.174 673.072 -178.667 170.247 112.11 577.133 130.238 -1357.15 PRESSAVG: 2045000 642.928 -79.5818 297.521 -79.5818 545.775 -22.2362 307.449 -21.6998 -1203.54 GPRESSAVG: 2045000 649.054 -86.462 310.727 -76.8033 546.584 -23.9234 306.049 -17.0369 -1201.41 TIMING: 2045000 CPU: 18021, 0.0229809/step Wall: 18021, 0.0229809/step, 33.284 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2045000 6421.1589 12318.0397 4991.2598 247.9831 -113315.6347 1006.3782 2.8732 0.0000 35508.0905 -52819.8513 311.0998 -88327.9417 -52631.4930 310.2810 -12195.4668 -251.9357 454859.6527 -4.9443 -1.9234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2045000 WRITING COORDINATES TO DCD FILE AT STEP 2045000 WRITING COORDINATES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART VELOCITIES SMD 2045100 -16.9561 -4.18499 -15.4674 0 -0 137 PRESSURE: 2045100 -11345 -299.216 473.16 -299.216 -12048.5 -215.343 484.247 -218.04 -13455.3 GPRESSURE: 2045100 703.529 -231.902 219.087 -306.409 -152.166 -48.2497 232.433 -239.838 -1365.6 PRESSAVG: 2045100 742.31 -116.525 273.599 -116.525 456.103 -37.9805 281.443 -40.5107 -1209.61 GPRESSAVG: 2045100 742.282 -112.334 274.439 -122.702 453.538 -45.949 285.958 -45.0778 -1200.34 ENERGY: 2045100 6376.5859 12223.4009 4962.1470 241.6291 -112980.5431 877.3066 2.3376 0.0000 35462.7135 -52834.4225 310.7022 -88297.1360 -52644.9885 310.8711 -12282.9624 -271.4122 456174.0875 -3.7334 -1.5073 SMD 2045200 -17.1389 -4.04704 -15.2459 0 -0 59.732 PRESSURE: 2045200 -11876.7 -91.0845 433.809 -91.0845 -11982 -105.908 443.619 -100.115 -13412.6 GPRESSURE: 2045200 357.118 130.497 82.5984 -4.08719 358.966 -41.4296 97.3227 82.1756 -1276.59 PRESSAVG: 2045200 637.461 -45.4249 228.089 -45.4249 407.285 -2.682 238.607 0.444373 -1127 GPRESSAVG: 2045200 639.176 -55.0407 230.316 -39.9796 415.728 -3.1391 238.667 -3.62962 -1128.32 ENERGY: 2045200 6398.5004 12179.1814 5010.5465 233.5358 -113063.0978 1238.8182 2.5929 0.0000 35240.6865 -52759.2363 308.7570 -87999.9228 -52575.8451 310.5926 -12423.7659 -186.8366 455229.3976 -27.4197 -24.4733 SMD 2045300 -17.0644 -3.79447 -15.6403 0 -0 196.384 PRESSURE: 2045300 -11719.9 14.4105 516.58 14.4105 -11640.9 -42.4171 524.394 -35.5294 -13453.4 GPRESSURE: 2045300 791.399 14.2708 469.024 41.0955 715.077 -99.023 466.73 19.7983 -1041.08 PRESSAVG: 2045300 640.429 -61.4085 149.164 -61.4085 516.054 -8.38314 159.259 -2.58573 -1228.14 GPRESSAVG: 2045300 632.77 -58.1502 142.127 -55.3837 516.258 0.805384 153.188 -4.49993 -1229.66 ENERGY: 2045300 6325.5318 12226.8431 5014.8946 252.7305 -113251.8588 1155.0511 3.0122 0.0000 35582.5624 -52691.2333 311.7523 -88273.7957 -52499.4870 309.6937 -12271.4005 155.1314 455369.8753 -23.8846 -26.8773 SMD 2045400 -16.4614 -3.79424 -15.6569 0 -0 201.807 PRESSURE: 2045400 -11436.2 -299.099 169.895 -299.099 -11500.6 -103.376 183.131 -105.265 -13438.5 GPRESSURE: 2045400 796.551 -76.8666 173.802 -237.405 867.36 -225.607 299.107 36.2369 -1047.66 PRESSAVG: 2045400 645.26 -64.9879 211.822 -64.9879 474.026 -21.7761 222.287 -18.6801 -1193.25 GPRESSAVG: 2045400 650.135 -57.2791 206.132 -77.6458 461.783 -27.6158 244.716 -6.50712 -1194.53 ENERGY: 2045400 6374.2298 12306.0579 5049.7617 249.9862 -113233.3628 1211.9984 4.2684 0.0000 35314.6011 -52722.4593 309.4046 -88037.0605 -52533.0891 310.6271 -12125.1028 205.4168 454906.5005 -24.6545 -27.5381 SMD 2045500 -16.4464 -3.55813 -15.3255 0 -0 86.342 PRESSURE: 2045500 -11863.1 10.6521 399.19 10.6521 -12102.4 -148.377 415.612 -153.925 -14002.8 GPRESSURE: 2045500 268.52 288.777 306.44 380.175 266.38 93.9632 408.1 5.5551 -1607.58 PRESSAVG: 2045500 844.545 -68.5884 178.892 -68.5884 572.328 23.8044 195.212 20.0261 -1282.58 GPRESSAVG: 2045500 841.714 -70.7704 182.485 -55.4733 577.329 26.7396 182.129 10.1456 -1281.56 ENERGY: 2045500 6426.1805 12267.1878 4933.4951 254.8735 -112956.2997 992.6758 3.8098 0.0000 35335.9574 -52742.1197 309.5917 -88078.0771 -52558.9023 310.6493 -12656.0869 -357.5611 456084.9922 44.7644 45.8279 SMD 2045600 -16.8717 -3.05718 -15.3421 0 -0 91.7352 PRESSURE: 2045600 -11179.7 -145.295 290.357 -145.295 -11551.5 -315.057 297.651 -327.915 -13064 GPRESSURE: 2045600 839.599 44.8295 83.9043 -72.6831 751.812 -356.65 247.611 -199.996 -1054.83 PRESSAVG: 2045600 777.344 24.361 202.834 24.361 420.749 -15.0616 217.199 -24.4678 -1203.7 GPRESSAVG: 2045600 770.34 28.1193 208.109 25.4978 427.029 -17.5273 212.7 -26.6869 -1210 ENERGY: 2045600 6383.4022 12302.8568 5040.0993 242.1268 -113369.1364 1312.1085 2.9484 0.0000 35164.9882 -52920.6062 308.0938 -88085.5944 -52733.7767 309.0672 -11931.7433 178.8609 456387.3880 -1.8689 -4.2103 SMD 2045700 -16.4262 -3.25746 -15.2901 0 -0 73.3182 PRESSURE: 2045700 -10698.5 -163.27 69.2253 -163.27 -11301.2 183.812 75.0798 173.207 -12766.3 GPRESSURE: 2045700 1213.43 -110.297 184.274 -126.775 714.721 -19.6222 169.072 166.85 -736.318 PRESSAVG: 2045700 659.515 -95.3675 88.9592 -95.3675 608.215 -14.1674 101.498 -32.4024 -1261.04 GPRESSAVG: 2045700 662.462 -105.747 84.9106 -103.016 606.489 -22.4898 107.154 -15.8218 -1257.83 ENERGY: 2045700 6330.5276 12240.6181 5015.5906 253.8342 -113389.1454 1418.3868 2.7061 0.0000 35150.0683 -52977.4137 307.9630 -88127.4820 -52792.9428 309.4595 -11588.6607 397.2773 455629.0489 2.2310 3.7067 SMD 2045800 -16.4791 -3.71488 -15.2571 0 -0 61.5118 PRESSURE: 2045800 -11511.3 -65.0443 255.185 -65.0443 -11732.1 244.819 263.544 239.644 -13679.5 GPRESSURE: 2045800 543.027 119.95 165.767 65.5571 209.485 210.817 358.412 90.6591 -1307.47 PRESSAVG: 2045800 670.186 -16.6708 129.753 -16.6708 545.184 -65.858 136.728 -72.839 -1208.75 GPRESSAVG: 2045800 676.466 -15.2065 135.943 -20.8313 544.378 -55.1876 135.604 -95.2358 -1199.39 ENERGY: 2045800 6392.9068 12210.4231 5010.8582 256.3871 -113549.9083 1400.8217 2.2355 0.0000 35275.8308 -53000.4450 309.0649 -88276.2759 -52809.6812 308.9886 -12307.6232 -184.9875 456301.7500 2.2063 7.1524 SMD 2045900 -17.1757 -3.82278 -15.3818 0 -0 104.492 PRESSURE: 2045900 -11176 -254.496 65.0694 -254.496 -10635.2 -115.715 67.73 -118.779 -13629.1 GPRESSURE: 2045900 1004.17 -195.672 103.247 -84.101 1394.59 -135.381 154.878 -210.725 -949.862 PRESSAVG: 2045900 652.37 -66.3412 47.0128 -66.3412 671.638 -119.747 53.769 -122.571 -1404.54 GPRESSAVG: 2045900 654.752 -59.7157 41.4513 -67.5319 671.089 -124.564 46.0195 -115.215 -1406.16 ENERGY: 2045900 6328.3487 12325.7113 4999.1655 245.3258 -113809.9818 1721.8927 3.3277 0.0000 35191.2464 -52994.9637 308.3238 -88186.2101 -52813.4208 308.9364 -11813.4393 482.9676 456949.7281 -26.8449 -26.7722 SMD 2046000 -17.6403 -4.04911 -15.1927 0 -0 38.4458 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2046000 -12477.6 -163.919 34.8733 -163.919 -12369.6 125.13 63.5729 121.692 -13901.6 GPRESSURE: 2046000 58.373 -170.68 270.405 -318.411 0.457902 -44.2605 206.49 159.047 -1523.9 PRESSAVG: 2046000 617.419 -82.8909 160.048 -82.8909 638.042 -94.4957 167.268 -95.215 -1261.19 GPRESSAVG: 2046000 614.206 -92.2808 161.842 -81.8759 643.755 -96.2189 164.026 -85.6597 -1274.79 TIMING: 2046000 CPU: 18044, 0.0229339/step Wall: 18044, 0.0229339/step, 33.2096 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2046000 6428.5615 12315.8909 5001.7572 240.5963 -113435.5598 1296.4301 3.0825 0.0000 35193.5644 -52955.6769 308.3441 -88149.2413 -52771.4497 309.2158 -12916.2674 -488.3560 457073.6056 -1.9094 -5.6082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2046000 WRITING COORDINATES TO DCD FILE AT STEP 2046000 WRITING COORDINATES TO RESTART FILE AT STEP 2046000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2046000 FINISHED WRITING RESTART VELOCITIES SMD 2046100 -17.1789 -4.58467 -15.1876 0 -0 36.3273 PRESSURE: 2046100 -10835.5 -304.929 90.3444 -304.929 -12112.4 -175.716 99.9091 -169.494 -13289.1 GPRESSURE: 2046100 1338.45 -163.971 82.9935 -179.375 509.71 -383.981 140.416 -136.687 -949.502 PRESSAVG: 2046100 724.13 -92.294 117.285 -92.294 546.445 -68.4214 125.938 -62.1468 -1244.25 GPRESSAVG: 2046100 721.57 -84.9124 114.563 -85.4759 540.536 -59.8734 130.324 -60.9482 -1235.27 ENERGY: 2046100 6407.0042 12222.9113 5036.3970 258.8236 -113823.8062 1588.5579 2.8805 0.0000 35338.5438 -52968.6878 309.6143 -88307.2317 -52786.6915 309.5224 -12079.0134 299.5524 455880.4361 8.7766 8.9462 SMD 2046200 -16.8093 -4.52042 -15.4262 0 -0 118.87 PRESSURE: 2046200 -11597.8 -6.2283 178.096 -6.2283 -12496.2 -174.441 183.687 -176.651 -13535.4 GPRESSURE: 2046200 612.009 130.257 93.5559 58.8251 203.658 -11.9072 273.783 -155.854 -1628.52 PRESSAVG: 2046200 724.811 -29.8889 205.978 -29.8889 447.334 -79.6108 212.043 -77.9268 -1211.25 GPRESSAVG: 2046200 730.301 -37.7285 198.376 -34.2017 445.569 -90.653 221.893 -79.3249 -1219.38 ENERGY: 2046200 6444.0225 12386.5619 5031.4518 241.9945 -113473.1696 1304.2146 1.7009 0.0000 35129.8911 -52933.3324 307.7863 -88063.2235 -52746.9746 310.0614 -12543.1333 -270.9514 456604.9995 -13.0362 -14.5031 SMD 2046300 -16.8446 -4.7283 -14.946 0 0 -48.278 PRESSURE: 2046300 -11615.6 -20.5304 67.9166 -20.5304 -11893.4 -248.778 80.6104 -255.903 -13465.1 GPRESSURE: 2046300 827.874 58.8128 -33.5574 -75.2343 476.643 -119.076 14.5595 -37.7458 -1242.91 PRESSAVG: 2046300 628.941 -62.9058 169.382 -62.9058 471.11 -154.01 176.403 -157.381 -1105.79 GPRESSAVG: 2046300 624.514 -53.1315 172.561 -62.1589 470.575 -138.813 171.718 -170.516 -1105.13 ENERGY: 2046300 6377.6497 12282.2366 5013.7702 262.6761 -113425.3568 1279.8462 2.3300 0.0000 35239.6154 -52967.2325 308.7476 -88206.8480 -52782.4485 310.2458 -12324.7326 20.5368 456879.7091 -1.9126 -3.3488 SMD 2046400 -16.8078 -4.69699 -14.8615 0 0 -77.9872 PRESSURE: 2046400 -12149.3 231.096 266.696 231.096 -11536.9 -382.406 275.814 -388.119 -13213.8 GPRESSURE: 2046400 259.671 46.9132 138.119 110.602 608.232 -175.167 134.515 -261.481 -1612.87 PRESSAVG: 2046400 716.058 -59.3917 144.517 -59.3917 524.503 -87.6311 157.16 -91.1122 -1109.38 GPRESSAVG: 2046400 708.213 -66.8195 142.141 -50.5215 525.663 -98.4927 156.054 -84.5731 -1104.95 ENERGY: 2046400 6432.8231 12308.9644 5003.9038 255.6085 -113285.2790 1225.3829 2.0969 0.0000 35185.7924 -52870.7071 308.2760 -88056.4995 -52692.5886 309.0549 -12299.9877 -248.3213 457774.0996 43.7266 42.9749 SMD 2046500 -17.0358 -4.57833 -15.1203 0 -0 11.5665 PRESSURE: 2046500 -11052.6 178.218 32.4212 178.218 -11626.5 -108.438 35.3313 -118.865 -12759.7 GPRESSURE: 2046500 1318 19.9093 90.0681 43.132 798.483 -224.763 188.614 28.5941 -754.301 PRESSAVG: 2046500 578.243 -12.0071 214.019 -12.0071 469.794 -126.245 218.024 -136.033 -1054.92 GPRESSAVG: 2046500 582.329 -1.51385 223.198 -28.8187 464.036 -125.662 218.447 -140.321 -1047.57 ENERGY: 2046500 6448.7916 12168.7264 5021.6327 250.1738 -113634.5007 1403.3132 1.9713 0.0000 35429.9702 -52909.9215 310.4154 -88339.8916 -52720.1355 309.1299 -11812.9411 454.0593 455593.7370 -2.2930 -0.4011 SMD 2046600 -16.5538 -4.5033 -15.0894 0 -0 0.4774 PRESSURE: 2046600 -11057.5 68.6408 50.1348 68.6408 -12395.7 -143.685 51.0834 -155.307 -13558.6 GPRESSURE: 2046600 799.232 17.1914 127.64 22.1595 165.172 -157.398 133.452 -176.799 -1500.58 PRESSAVG: 2046600 766.151 42.5503 183.056 42.5503 414.666 -63.0266 184.737 -74.5938 -1123.07 GPRESSAVG: 2046600 766.814 30.1115 187.121 62.7723 425.406 -66.0656 187.648 -75.6228 -1129.5 ENERGY: 2046600 6417.5318 12247.1220 5015.3178 270.7226 -113471.5545 1273.9035 1.5856 0.0000 35364.1340 -52881.2374 309.8385 -88245.3714 -52697.4885 309.5753 -12337.2611 -178.7260 456115.8225 19.2489 20.9056 SMD 2046700 -16.3998 -3.80981 -15.2043 0 -0 40.0575 PRESSURE: 2046700 -11530.1 -102.759 459.068 -102.759 -11966.6 -216.068 459.279 -220.903 -13473.5 GPRESSURE: 2046700 558.857 -24.8834 311.18 28.6968 113.22 -214.772 419.446 -250.938 -1315.15 PRESSAVG: 2046700 721.985 -38.2963 257.336 -38.2963 532.92 -103.708 256.49 -110.862 -1146.17 GPRESSAVG: 2046700 720.196 -30.8439 253.374 -45.0949 528.969 -91.9584 258.451 -110.263 -1141.96 ENERGY: 2046700 6394.2675 12190.7638 5032.8142 245.8868 -113339.1903 1118.9811 0.7401 0.0000 35505.7242 -52850.0126 311.0791 -88355.7369 -52661.1690 310.6175 -12323.3958 -214.3564 456461.5989 36.2460 35.7359 SMD 2046800 -16.6124 -3.15902 -15.8636 0 -0 268.741 PRESSURE: 2046800 -11237.7 -251.2 933.851 -251.2 -12074.1 -209.385 934.512 -199.564 -13120.4 GPRESSURE: 2046800 751.526 -85.9372 610.956 -169.552 161.321 -182.31 655.635 -36.2349 -1092.18 PRESSAVG: 2046800 681.072 140.364 241.648 140.364 337.352 -47.3078 242.305 -41.8047 -1046.86 GPRESSAVG: 2046800 684.462 137.874 237.514 146.358 343.185 -51.6356 241.697 -47.9318 -1052.15 ENERGY: 2046800 6378.4597 12232.2466 4975.9510 249.0739 -113015.0868 1165.7633 0.9635 0.0000 35185.2072 -52827.4214 308.2709 -88012.6286 -52647.5498 309.7189 -12144.0525 -59.7778 456967.6953 -9.4800 -8.1672 SMD 2046900 -16.686 -3.36159 -15.7948 0 -0 244.493 PRESSURE: 2046900 -11523.6 115.773 536.676 115.773 -11265.8 -246.51 530.563 -240.319 -13481 GPRESSURE: 2046900 993.877 32.4547 395.653 205.989 888.582 -189.228 315.58 -126.352 -1120.21 PRESSAVG: 2046900 656.968 79.2992 253.021 79.2992 514.321 35.0874 247.552 43.8212 -1122.48 GPRESSAVG: 2046900 661.911 75.6191 255.949 68.5686 514.404 34.8634 249.143 54.0106 -1121.73 ENERGY: 2046900 6370.8695 12268.3554 5053.0456 270.4781 -113237.8923 1299.8377 0.9072 0.0000 35186.4011 -52787.9976 308.2814 -87974.3987 -52606.8756 310.2242 -12090.1222 254.0816 456368.9632 16.2699 18.1938 SMD 2047000 -16.1335 -4.13115 -15.2113 0 -0 41.4536 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2047000 -11590.7 -77.1596 73.3329 -77.1596 -12064.6 -3.01597 72.9822 7.2189 -13816.6 GPRESSURE: 2047000 953.214 -111.552 -114.655 109.751 429.357 30.094 -95.8733 195.815 -1400.29 PRESSAVG: 2047000 764.455 119.867 68.9881 119.867 391.97 -19.1395 66.5435 -13.6399 -1131.79 GPRESSAVG: 2047000 764.323 115.814 85.0172 129.549 384.503 -15.8327 67.57 -12.5023 -1130.95 TIMING: 2047000 CPU: 18066.9, 0.0229524/step Wall: 18066.9, 0.0229524/step, 33.2299 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2047000 6378.0940 12248.3615 5006.8369 250.9756 -113450.2982 1446.5828 1.5225 0.0000 35224.7655 -52893.1594 308.6175 -88117.9249 -52711.4051 309.9927 -12490.6078 -5.9079 455491.1675 8.2132 5.9584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2047000 WRITING COORDINATES TO DCD FILE AT STEP 2047000 WRITING COORDINATES TO RESTART FILE AT STEP 2047000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2047000 FINISHED WRITING RESTART VELOCITIES SMD 2047100 -16.455 -4.6479 -15.059 0 0 -11.7998 PRESSURE: 2047100 -11120.6 290.101 481.758 290.101 -11913.1 -216.788 488.775 -209.259 -13370 GPRESSURE: 2047100 1117.25 11.8814 323.231 211.493 509.514 -143.562 328.349 -178.038 -1000.87 PRESSAVG: 2047100 814.927 30.0674 146.183 30.0674 436.682 -61.0573 149.863 -49.6614 -1201.77 GPRESSAVG: 2047100 807.486 31.7912 133.488 25.8014 442.667 -70.3937 147.675 -53.7718 -1203.97 ENERGY: 2047100 6374.2771 12374.6229 5069.9272 255.4829 -113518.4392 1355.0434 2.7263 0.0000 35160.7310 -52925.6285 308.0565 -88086.3595 -52738.0522 309.5612 -12134.5698 208.6323 455698.3746 16.6141 15.3932 SMD 2047200 -16.6389 -4.81357 -15.1552 0 -0 21.2451 PRESSURE: 2047200 -11738.2 -5.93704 174.354 -5.93704 -11792.6 -235.344 178.284 -229.65 -12996.2 GPRESSURE: 2047200 598.79 -71.0897 229.139 -121.165 536.435 -266.978 195.11 -149.54 -953.449 PRESSAVG: 2047200 717.423 129.596 187.981 129.596 492.377 -101.438 193.163 -96.6388 -1198.66 GPRESSAVG: 2047200 717.737 130.809 180.55 126.846 481.983 -95.6836 188.143 -92.7461 -1196.37 ENERGY: 2047200 6384.1013 12283.0063 4943.3319 267.6335 -113456.3262 1315.9465 2.4294 0.0000 35317.0423 -52942.8350 309.4260 -88259.8772 -52753.7959 309.3960 -12175.6661 60.5920 456977.3372 3.7143 1.1152 LDB: ============= START OF LOAD BALANCING ============== 18079.1 LDB: ============== END OF LOAD BALANCING =============== 18079.1 SMD 2047300 -16.4454 -4.92979 -15.437 0 -0 118.806 PRESSURE: 2047300 -11600 -355.812 35.1115 -355.812 -12038.7 -144.31 43.4836 -136.056 -13261.4 GPRESSURE: 2047300 592.558 -480.605 112.785 -315.847 358.346 46.2597 159.749 -151.357 -1358.52 PRESSAVG: 2047300 801.107 -27.206 143.268 -27.206 487.929 -82.9489 149.42 -76.2788 -1245.83 GPRESSAVG: 2047300 798.147 -34.1639 152.188 -24.2152 490.343 -76.4125 142.476 -76.9638 -1249.16 ENERGY: 2047300 6408.4581 12296.5367 5008.2646 249.3348 -113441.6465 1108.9022 2.8165 0.0000 35397.0762 -52970.2574 310.1272 -88367.3336 -52781.3773 309.7462 -12300.0358 -135.8730 457461.8026 14.4026 13.1102 LDB: ============= START OF LOAD BALANCING ============== 18081.4 LDB: TIME 18081.4 LOAD: AVG 1.50447 MAX 1.54213 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22198 LDB: TIME 18081.4 LOAD: AVG 1.50447 MAX 1.54213 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22198 LDB: ============== END OF LOAD BALANCING =============== 18081.4 SMD 2047400 -16.5619 -4.7942 -15.5176 0 -0 146.47 PRESSURE: 2047400 -11928.9 -47.8906 278.973 -47.8906 -11556.5 58.7246 285.667 66.9727 -13188 GPRESSURE: 2047400 461.675 -3.4647 303.809 77.7749 507.562 99.8018 188.423 55.561 -1295.65 PRESSAVG: 2047400 638.972 -0.996456 52.4386 -0.996456 485.859 -66.2442 58.2671 -61.0581 -1176.87 GPRESSAVG: 2047400 643.08 14.6897 48.0131 1.3347 492.342 -67.6289 70.0577 -64.4942 -1179.64 ENERGY: 2047400 6377.4631 12296.0449 4991.2661 236.7059 -113632.5296 1270.2242 1.1909 0.0000 35411.1296 -53048.5050 310.2503 -88459.6346 -52861.6773 309.5968 -12224.4848 -108.8030 456644.9358 -17.3478 -14.7408 SMD 2047500 -16.919 -4.36179 -15.5231 0 -0 148.015 PRESSURE: 2047500 -11662.1 245.617 473.101 245.617 -11211.9 -172.152 480.385 -156.403 -13016.3 GPRESSURE: 2047500 756.989 189.522 374.637 150.416 961.667 24.7985 216.416 -16.7177 -824.72 PRESSAVG: 2047500 643.633 13.5802 189.677 13.5802 476.421 45.542 195.811 58.7592 -1030.09 GPRESSAVG: 2047500 645.484 -0.137077 197.284 20.526 476.483 32.7843 181.374 65.0603 -1026.88 ENERGY: 2047500 6286.2628 12310.9404 5024.1928 250.4417 -113518.8745 1355.6541 2.0547 0.0000 35176.1360 -53113.1919 308.1914 -88289.3279 -52925.5888 310.0364 -11963.4285 297.9786 455975.2600 29.9868 31.6951 SMD 2047600 -16.7796 -4.38323 -15.54 0 -0 153.559 PRESSURE: 2047600 -11776.9 377.478 27.618 377.478 -11996.2 -407.256 35.4494 -393.609 -13330.4 GPRESSURE: 2047600 614.165 326.885 196.956 93.5846 430.747 -49.8245 104.623 -124.733 -1282.77 PRESSAVG: 2047600 713.889 80.7828 198.588 80.7828 375.078 -124.955 207.553 -111.249 -1170.2 GPRESSAVG: 2047600 720.152 78.0108 195.777 71.6372 366.466 -118.883 209.832 -119.338 -1169.93 ENERGY: 2047600 6392.8286 12248.4391 4976.5471 240.0690 -113788.4646 1398.7283 3.6610 0.0000 35377.0191 -53151.1724 309.9514 -88528.1915 -52969.4480 309.6768 -12367.8011 -79.2865 455219.4151 -27.0773 -27.7707 SMD 2047700 -16.9884 -4.21623 -15.2278 0 -0 44.758 PRESSURE: 2047700 -11283.3 -208.23 374.231 -208.23 -12116 -68.8795 385.168 -51.6121 -13087.6 GPRESSURE: 2047700 826.596 -128.874 234.315 -91.1038 310.174 89.8706 179.145 91.8814 -1161.91 PRESSAVG: 2047700 743.877 -77.3963 127.276 -77.3963 499.49 -108.57 135.582 -87.9614 -1177.1 GPRESSAVG: 2047700 747.43 -56.5255 125.931 -73.6317 505.536 -105.416 144.892 -88.0372 -1192.08 ENERGY: 2047700 6418.0012 12230.9550 4959.9529 243.4015 -113643.9303 1268.5390 2.9374 0.0000 35341.9991 -53178.1441 309.6446 -88520.1432 -52990.6173 309.8507 -12162.3258 -8.3811 455463.6509 22.0893 20.2941 SMD 2047800 -17.3111 -4.12158 -15.1036 0 -0 1.23831 PRESSURE: 2047800 -11010.2 -286.885 291.824 -286.885 -12210.9 -284.25 299.473 -258.827 -13632.4 GPRESSURE: 2047800 1001.14 -17.901 163.531 -204.651 171.45 -308.109 162.369 -315.807 -1479.43 PRESSAVG: 2047800 757.898 -55.3669 73.3765 -55.3669 412.991 -101.17 81.3818 -81.0363 -1212.35 GPRESSAVG: 2047800 753.504 -57.1081 78.6944 -65.4122 414.486 -108.278 81.4928 -82.5896 -1202.33 ENERGY: 2047800 6318.2968 12318.0656 5060.3050 243.5903 -113534.9705 1187.6818 2.2415 0.0000 35245.3302 -53159.4594 308.7977 -88404.7896 -52968.0751 308.6693 -12284.5037 -102.2799 455607.5355 -13.8190 -11.4480 SMD 2047900 -17.2791 -4.5707 -14.736 0 0 -126.793 PRESSURE: 2047900 -11346.8 71.3824 22.0228 71.3824 -11798.3 -205.413 30.3745 -197.119 -13161.4 GPRESSURE: 2047900 757.421 180.448 63.5727 144.539 385.101 -179.886 215.293 -338.925 -1238.92 PRESSAVG: 2047900 719.085 -28.5856 75.207 -28.5856 426.133 -186.414 83.0372 -168.45 -1239.56 GPRESSAVG: 2047900 716.226 -32.2821 70.3892 -25.3036 421.167 -196.059 78.1267 -161.621 -1230.06 ENERGY: 2047900 6452.3239 12362.9125 5005.6999 257.5133 -113358.3308 1040.8070 1.2609 0.0000 35158.1640 -53079.6494 308.0340 -88237.8134 -52899.7771 308.5858 -12102.1726 -32.1341 455483.5754 -31.4487 -30.8878 SMD 2048000 -17.2077 -4.64438 -14.8315 0 0 -93.9808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2048000 -11564.8 -196.621 312.515 -196.621 -11978.1 124.941 321.413 128.856 -13111 GPRESSURE: 2048000 379.347 -145.077 284.614 -95.6666 160.934 -51.023 377.154 -48.0626 -1192.59 PRESSAVG: 2048000 759.86 20.4346 140.592 20.4346 325.174 -157.835 148.138 -154.109 -1064.87 GPRESSAVG: 2048000 761.479 22.1591 145.145 27.6697 329.455 -139.576 149.75 -161.99 -1069.47 TIMING: 2048000 CPU: 18089.9, 0.0229395/step Wall: 18089.9, 0.0229395/step, 33.2049 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2048000 6347.9630 12264.6966 5002.0278 249.2147 -113422.1024 1141.8337 0.8622 0.0000 35268.0377 -53147.4668 308.9966 -88415.5044 -52962.9969 309.2524 -12217.9614 -217.4352 455723.3943 6.7231 7.1535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2048000 WRITING COORDINATES TO DCD FILE AT STEP 2048000 WRITING COORDINATES TO RESTART FILE AT STEP 2048000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2048000 FINISHED WRITING RESTART VELOCITIES SMD 2048100 -16.877 -4.56122 -14.6496 0 0 -157.505 PRESSURE: 2048100 -11592.1 82.6368 413.267 82.6368 -12092 -207.343 420.66 -191.227 -13256.7 GPRESSURE: 2048100 513.088 181.568 147.604 103.062 319.778 -506.662 234.141 -349.832 -1074.42 PRESSAVG: 2048100 624.725 31.3319 178.051 31.3319 467.336 -108.81 185.656 -101.893 -1072.79 GPRESSAVG: 2048100 629.693 23.1254 172.46 34.0546 472.669 -102.481 187.625 -100.513 -1065.22 ENERGY: 2048100 6299.2598 12242.3792 5008.3917 246.2486 -113464.0807 1256.2635 1.8483 0.0000 35246.5531 -53163.1365 308.8084 -88409.6896 -52981.2433 309.2740 -12313.5962 -80.5184 455448.3643 6.4246 12.3806 SMD 2048200 -16.8069 -4.4 -14.8778 0 0 -78.5784 PRESSURE: 2048200 -11586.9 -345.536 518.996 -345.536 -12137.3 -29.4016 521.174 -12.3803 -13639.2 GPRESSURE: 2048200 706.103 74.7602 224.794 -33.6875 384.54 40.1251 396.45 47.4944 -1080.08 PRESSAVG: 2048200 654.832 -17.3484 195.75 -17.3484 527.616 -193.661 201.297 -177.063 -1095.86 GPRESSAVG: 2048200 644.834 -20.5228 190.169 -22.967 527.649 -213.437 204.796 -166.418 -1103.15 ENERGY: 2048200 6428.1319 12243.4486 5083.1476 249.0472 -113609.5363 1345.4954 2.3555 0.0000 35193.6248 -53064.2853 308.3447 -88257.9100 -52881.6721 309.6814 -12454.4410 3.5200 455877.6843 28.8623 23.1124 SMD 2048300 -16.4651 -4.49812 -15.1623 0 -0 19.8952 PRESSURE: 2048300 -11890.6 -167.163 160.544 -167.163 -12162.7 -544.335 164.938 -529.232 -13244.4 GPRESSURE: 2048300 224.694 206.393 179.426 290.772 661.61 -399.657 230.068 -304.183 -1000.03 PRESSAVG: 2048300 617.773 -33.1134 221.092 -33.1134 456.548 -198.902 224.272 -183.426 -1011.5 GPRESSAVG: 2048300 614.614 -25.0556 224.811 -31.1487 450.763 -197.687 231.9 -176.699 -1015.05 ENERGY: 2048300 6333.2529 12302.1057 4989.5277 254.2107 -113410.6425 1253.3258 2.6899 0.0000 35147.8764 -53127.6534 307.9438 -88275.5299 -52942.0304 308.9203 -12432.5669 -37.9092 455477.1244 20.9390 16.7755 SMD 2048400 -16.2666 -4.24063 -14.9903 0 0 -40.1927 PRESSURE: 2048400 -11461.5 -469.875 68.332 -469.875 -12188.9 -734.403 74.8474 -724.784 -13139.4 GPRESSURE: 2048400 412.395 -59.5914 33.7482 -135.717 683.515 -550.25 20.9593 -558.171 -1064.25 PRESSAVG: 2048400 473.239 -86.2526 140.563 -86.2526 531.611 -202.692 145.137 -188.328 -1119.09 GPRESSAVG: 2048400 482.108 -93.9108 153.742 -93.887 532.946 -191.357 135.633 -201.858 -1125.73 ENERGY: 2048400 6370.0398 12186.8787 5061.5126 246.6557 -113345.7359 1220.0912 2.6000 0.0000 35162.9556 -53095.0023 308.0759 -88257.9578 -52911.6851 308.7487 -12263.2467 10.5518 455936.2083 -38.0806 -36.8911 SMD 2048500 -16.2232 -3.98407 -14.8708 0 0 -82.0634 PRESSURE: 2048500 -11138.1 -338.117 129.178 -338.117 -12284.1 -588.786 134.204 -581.326 -13570.5 GPRESSURE: 2048500 842.42 -146.654 111.31 -239.767 322.78 -425.043 254.433 -504.858 -1296.86 PRESSAVG: 2048500 701.479 -126.453 193.406 -126.453 504.943 -245.45 197.298 -239.237 -1196.99 GPRESSAVG: 2048500 696.056 -112.888 178.761 -119.547 501.367 -248.538 214.635 -235.884 -1185.85 ENERGY: 2048500 6415.5600 12165.3666 5039.5215 255.4698 -113471.1976 1192.6319 1.9667 0.0000 35302.6126 -53098.0684 309.2995 -88400.6810 -52916.1603 309.4362 -12330.8845 -43.8877 455918.8741 3.1436 3.8593 SMD 2048600 -16.7625 -3.35431 -15.1983 0 -0 31.3589 PRESSURE: 2048600 -11705.2 118.44 324.504 118.44 -12250.7 -336.789 332.663 -328.413 -13651 GPRESSURE: 2048600 380.372 112.777 240.063 147.2 130.576 -281.59 495.45 -149.842 -1736.26 PRESSAVG: 2048600 641.163 -74.1021 278.037 -74.1021 471.494 -146.681 283.688 -140.488 -1094.63 GPRESSAVG: 2048600 642.436 -80.6945 279.427 -90.0818 465.243 -147.981 276.908 -140.533 -1092.78 ENERGY: 2048600 6339.7689 12167.3529 5029.1513 262.1604 -113500.1880 1194.2417 2.3692 0.0000 35396.9396 -53108.2040 310.1260 -88505.1437 -52919.5673 309.0952 -12535.6422 -408.4370 456800.0072 6.0102 4.9664 SMD 2048700 -16.4933 -3.18743 -15.6686 0 -0 194.406 PRESSURE: 2048700 -10622.7 -168.772 585.037 -168.772 -11184.9 -86.9306 595.915 -80.1969 -12857.2 GPRESSURE: 2048700 1358.57 -147.258 351.269 -224.044 997.386 -138.931 515.129 -132.066 -750.076 PRESSAVG: 2048700 613.528 -67.3979 324.433 -67.3979 564.771 -187.728 333.889 -177.543 -1300.27 GPRESSAVG: 2048700 614.764 -66.4365 322.188 -57.9543 573.03 -197.878 327.463 -175.832 -1312.16 ENERGY: 2048700 6298.1703 12232.6587 4997.2666 246.4933 -113775.4972 1558.9137 3.3509 0.0000 35256.8422 -53181.8014 308.8985 -88438.6436 -52985.7058 308.8470 -11554.9613 535.2926 455554.5825 -40.6555 -41.4544 SMD 2048800 -16.737 -3.63235 -15.715 0 -0 210.184 PRESSURE: 2048800 -10912.9 -362.629 270.218 -362.629 -11649.2 106.649 272.051 113.457 -13056.7 GPRESSURE: 2048800 735.484 -186.838 93.7117 -104.848 566.476 172.308 347.389 45.3633 -1259.28 PRESSAVG: 2048800 807.152 -125.847 242.6 -125.847 538.881 -15.3435 250.576 -5.48644 -1245.34 GPRESSAVG: 2048800 804.34 -124.265 237.176 -122.318 534.072 -11.6577 257.646 -7.91046 -1236.7 ENERGY: 2048800 6312.8986 12180.3501 5051.4588 251.2201 -113303.6686 1352.9203 3.4023 0.0000 35013.9733 -53137.4450 306.7707 -88151.4183 -52946.8916 308.5819 -11872.9187 14.2270 456349.1226 33.5633 33.9036 SMD 2048900 -16.3176 -4.12913 -15.0243 0 0 -30.1254 PRESSURE: 2048900 -11510.4 -540.782 63.6505 -540.782 -12069.3 -6.68451 67.0549 9.69346 -13031.3 GPRESSURE: 2048900 546.074 -136.038 128.351 -155.172 60.1082 -104.534 161.306 -98.3209 -1059.07 PRESSAVG: 2048900 630.981 -158.451 209.222 -158.451 381.225 -73.7133 212.969 -62.1137 -1073.99 GPRESSAVG: 2048900 626.412 -160.498 215.766 -146.438 387.512 -72.4082 205.188 -66.7345 -1076.61 ENERGY: 2048900 6237.6468 12353.5691 5078.9274 256.1191 -113416.3892 1246.0759 2.1095 0.0000 35031.1716 -53210.7698 306.9213 -88241.9414 -53021.4426 308.3053 -12203.6365 -150.9616 456312.3375 -20.5964 -20.8937 SMD 2049000 -16.5579 -4.11535 -14.893 0 0 -76.0866 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2049000 -11171 -0.90625 446.376 -0.906249 -11749.2 -32.4205 447.416 -12.9034 -12730.7 GPRESSURE: 2049000 1466.16 95.2803 285.441 85.2875 782.029 -3.15061 218.213 13.189 -367.521 PRESSAVG: 2049000 657.697 -158.318 311.2 -158.318 450.601 -72.4964 312.573 -53.7894 -1157.1 GPRESSAVG: 2049000 663.961 -168.079 306.706 -166.878 461.591 -68.4118 319.217 -48.7214 -1149.31 TIMING: 2049000 CPU: 18112.9, 0.0230452/step Wall: 18112.9, 0.0230452/step, 33.3515 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2049000 6378.6124 12216.4171 5015.0804 234.7527 -114169.2449 1659.6332 1.8695 0.0000 35397.0612 -53265.8184 310.1270 -88662.8796 -53086.1217 309.0470 -11883.6237 626.8907 454836.9931 -16.2668 -7.9189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2049000 WRITING COORDINATES TO DCD FILE AT STEP 2049000 WRITING COORDINATES TO RESTART FILE AT STEP 2049000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2049000 FINISHED WRITING RESTART VELOCITIES SMD 2049100 -17.1878 -3.71709 -15.1181 0 -0 1.77117 PRESSURE: 2049100 -12002.6 -550.537 653.932 -550.537 -12240 221.191 662.039 233.259 -13364.3 GPRESSURE: 2049100 238.292 -401.512 279.166 -205.002 106.96 255.494 494.345 126.02 -1152 PRESSAVG: 2049100 688.688 -63.9513 278.961 -63.9513 476.669 47.8585 284.509 66.7869 -1159.43 GPRESSAVG: 2049100 691.068 -62.4742 283.929 -57.222 465.272 41.5308 285.322 66.251 -1157.79 ENERGY: 2049100 6337.7040 12361.3561 5045.1530 257.0770 -113458.9637 1137.0677 1.3948 0.0000 34983.6659 -53335.5453 306.5051 -88319.2112 -53156.6351 308.5862 -12535.6504 -268.9170 457078.2870 1.9750 -0.4848 SMD 2049200 -16.6492 -3.27963 -15.1168 0 -0 0.976915 PRESSURE: 2049200 -10880.2 -166.486 238.122 -166.486 -11366.2 -93.033 239.875 -75.1419 -13008.3 GPRESSURE: 2049200 1438.67 -140.202 218.62 35.9013 910.963 -117.551 66.6342 -13.454 -740.523 PRESSAVG: 2049200 636.761 -112.851 264.451 -112.851 479.107 -58.7159 268.489 -40.7409 -1140.38 GPRESSAVG: 2049200 636.824 -102.853 265.565 -116.613 477.409 -49.1981 261.254 -47.7003 -1145.93 ENERGY: 2049200 6270.9086 12233.4650 4978.9563 246.9177 -113391.9742 1291.8922 1.9454 0.0000 35069.9666 -53297.9224 307.2612 -88367.8889 -53111.2856 307.3882 -11751.5578 536.3709 456582.2992 -8.1714 -10.5657 SMD 2049300 -16.5092 -3.0143 -15.0222 0 0 -32.2499 PRESSURE: 2049300 -12521.8 -335.24 -54.0547 -335.24 -12578.7 122.09 -49.4472 131.953 -13963.7 GPRESSURE: 2049300 86.2998 -243.653 18.5533 -261.459 -205.895 -11.1021 -99.1068 185.446 -1651.13 PRESSAVG: 2049300 715.395 -92.3458 239.098 -92.3458 512.239 -116.807 244.059 -105.179 -1170 GPRESSAVG: 2049300 709.757 -91.8467 246.416 -102.768 510.85 -120.821 231.872 -101.664 -1163.17 ENERGY: 2049300 6406.1998 12241.1016 4943.6074 246.1580 -113166.6471 885.9664 1.2762 0.0000 35136.8871 -53305.4506 307.8476 -88442.3377 -53127.1360 307.9916 -13021.4065 -590.2409 456910.9835 19.2129 19.1471 SMD 2049400 -16.4952 -3.34081 -14.9034 0 0 -73.8443 PRESSURE: 2049400 -11722 -758.597 -22.7469 -758.597 -11426.2 -138.009 -18.6907 -137.108 -12926 GPRESSURE: 2049400 738.125 -347.328 -96.6616 -365.607 799.664 -34.5786 -110.818 -20.9813 -784.978 PRESSAVG: 2049400 682.315 -113.913 239.837 -113.913 470.899 -153.245 242.193 -146.796 -1124.5 GPRESSAVG: 2049400 679.996 -111.826 232.786 -114.813 466.961 -157.537 262.264 -133.618 -1134.45 ENERGY: 2049400 6369.8121 12271.8738 5034.3816 251.7111 -113070.1126 946.9381 0.8806 0.0000 34932.0140 -53262.5013 306.0526 -88194.5153 -53087.2007 307.9554 -12024.7278 250.9368 456970.5497 9.5729 4.1705 SMD 2049500 -16.57 -3.98454 -15.2556 0 -0 48.1505 PRESSURE: 2049500 -11508.2 -301.68 110.369 -301.68 -11570 -154.228 110.564 -138.741 -13132.2 GPRESSURE: 2049500 662.064 -26.2947 155.801 -117.976 644.537 62.0052 153.569 27.6446 -917.618 PRESSAVG: 2049500 707.091 -138.838 102.014 -138.838 373.446 28.4574 105.47 33.5568 -1039.3 GPRESSAVG: 2049500 704.432 -143.026 97.2595 -126.73 374.466 35.784 88.1336 26.8655 -1037.85 ENERGY: 2049500 6384.7120 12302.1310 5006.8786 273.1764 -113596.8306 1399.1633 3.0553 0.0000 35019.7740 -53207.9400 306.8215 -88227.7140 -53025.7248 307.9472 -12070.1303 129.6611 456024.7634 13.7450 13.6814 SMD 2049600 -16.2616 -4.29799 -15.4242 0 -0 106.376 PRESSURE: 2049600 -12065.9 -390.232 357.227 -390.232 -12327.2 -284.48 360.148 -268.066 -13443.5 GPRESSURE: 2049600 10.0174 -130.389 163.658 -120.208 -30.6282 -166.824 94.6688 -87.6971 -1532.29 PRESSAVG: 2049600 698.565 -151.928 170.558 -151.928 447.244 17.0445 170.097 34.5916 -1183.51 GPRESSAVG: 2049600 701.252 -153.129 176.815 -166.263 448.818 20.9519 185.475 48.8476 -1194.58 ENERGY: 2049600 6335.1904 12180.2827 4923.6306 259.3943 -113168.3124 968.6367 4.0290 0.0000 35212.4652 -53284.6834 308.5097 -88497.1486 -53098.6471 307.8948 -12612.1940 -517.6330 455753.5787 -12.5683 -14.8352 SMD 2049700 -15.8318 -4.28996 -15.083 0 0 -12.5076 PRESSURE: 2049700 -11027.8 -428.437 268.659 -428.437 -11455.8 -33.4507 273.845 -25.2005 -12738.4 GPRESSURE: 2049700 903.656 -224.623 119.441 -89.4291 593.474 65.9731 269.994 -10.7285 -729.018 PRESSAVG: 2049700 732.8 -140.656 177.415 -140.656 392.34 -29.7327 183.108 -15.6291 -1072.63 GPRESSAVG: 2049700 737.36 -138.624 187.458 -124.998 393.416 -40.4256 174.593 -18.727 -1072.37 ENERGY: 2049700 6341.8715 12276.3643 4927.6085 234.6708 -113298.8274 1128.8138 2.6740 0.0000 35052.2669 -53334.5576 307.1062 -88386.8245 -53150.7690 307.3205 -11740.6695 256.0373 456130.7423 17.5046 19.4699 SMD 2049800 -16.0497 -4.21443 -14.9443 0 0 -61.0501 PRESSURE: 2049800 -11608.6 -354.456 334.155 -354.456 -11883.6 29.4594 345.968 29.8615 -13547.2 GPRESSURE: 2049800 543.57 -295.471 356.887 -266.75 151.13 -40.4184 233.761 -182.501 -1643.58 PRESSAVG: 2049800 737.429 -183.057 217.777 -183.057 439.27 -37.3592 226.801 -34.6826 -1258.01 GPRESSAVG: 2049800 743.6 -185.474 214.791 -187.159 440.76 -28.8325 230.96 -50.3397 -1257.3 ENERGY: 2049800 6333.1530 12132.6146 5002.3134 245.6442 -113304.0987 1251.9622 3.0804 0.0000 34992.2928 -53343.0381 306.5807 -88335.3308 -53152.4764 307.4895 -12346.4663 -316.2940 457123.9399 -27.1020 -24.3121 SMD 2049900 -16.4878 -4.00435 -14.962 0 0 -55.2304 PRESSURE: 2049900 -11223.2 -80.2764 445.162 -80.2764 -11441.4 -416.497 452.906 -406.54 -13582.5 GPRESSURE: 2049900 950.029 -48.4883 429.177 -70.1033 739.976 -388.89 291.108 -495.81 -1427.73 PRESSAVG: 2049900 736.503 -33.1385 168.4 -33.1385 500.427 -44.7569 179.637 -36.1166 -1216.8 GPRESSAVG: 2049900 732.137 -31.9715 160.545 -35.2089 498.815 -51.434 177.997 -29.22 -1210.03 ENERGY: 2049900 6387.7754 12195.1444 4997.1910 233.5854 -113752.7975 1396.3227 2.1576 0.0000 35188.2809 -53352.3402 308.2978 -88540.6211 -53166.3304 307.7685 -12082.3500 87.4266 456672.0565 6.7104 6.9731 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2050000 -16.4957 -4.09224 -15.4074 0 -0 99.1516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2050000 -11825.9 -49.1933 566.927 -49.1933 -11685.5 12.2896 574.94 25.0794 -13326.9 GPRESSURE: 2050000 621.288 75.1901 541.211 113.894 447.245 -30.185 473.392 116.266 -1233.86 PRESSAVG: 2050000 671.635 -95.0047 197.729 -95.0047 488.588 -150.706 206.601 -139.709 -1173.6 GPRESSAVG: 2050000 675.347 -95.9148 188.228 -93.2866 494.485 -146.314 207.83 -133.001 -1175.31 TIMING: 2050000 CPU: 18135.8, 0.0228837/step Wall: 18135.8, 0.0228837/step, 33.1114 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2050000 6346.5995 12210.4175 4977.8631 229.6582 -113603.2994 1452.8836 2.0719 0.0000 34976.2423 -53407.5633 306.4401 -88383.8056 -53226.3048 308.3269 -12279.4223 -55.1085 456020.7306 -4.4602 -1.8244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2050000 WRITING COORDINATES TO DCD FILE AT STEP 2050000 WRITING COORDINATES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART VELOCITIES SMD 2050100 -16.1977 -4.34261 -15.5883 0 -0 161.645 PRESSURE: 2050100 -12410.4 -175.956 157.355 -175.956 -11692.7 -131.176 158.141 -116.718 -13566 GPRESSURE: 2050100 182.045 53.1113 270.274 -139.786 528.496 -243.709 387.027 -143.589 -1314.23 PRESSAVG: 2050100 548.147 -194.402 163.761 -194.402 483.123 21.8503 167.48 35.6517 -1072.93 GPRESSAVG: 2050100 552.273 -196.358 173.931 -197.477 480.142 22.9691 166.113 30.6215 -1074.97 ENERGY: 2050100 6378.0014 12098.9560 4980.9606 235.2804 -113297.3215 1003.8527 1.8955 0.0000 35263.2783 -53335.0965 308.9549 -88598.3748 -53149.5896 307.9600 -12556.3650 -201.2281 455521.4949 -13.8853 -14.1850 SMD 2050200 -16.1927 -4.54527 -14.5893 0 0 -185.765 PRESSURE: 2050200 -11804.6 -458.943 154.843 -458.943 -11608 -100.671 160.61 -92.5366 -12956.2 GPRESSURE: 2050200 672.868 -222.707 65.1311 -317.62 991.552 -252.788 135.166 -101.674 -957.815 PRESSAVG: 2050200 574.654 -112.153 53.1935 -112.153 583.961 -101.245 55.5201 -88.9463 -1192.55 GPRESSAVG: 2050200 569.245 -107.377 62.4436 -115.463 591.844 -103.796 55.0213 -96.3377 -1194.3 ENERGY: 2050200 6366.6555 12197.7849 5045.3025 254.2998 -113620.1842 1292.9976 2.6072 0.0000 35051.5460 -53408.9908 307.0998 -88460.5367 -53221.0693 307.8837 -12122.9373 235.5351 454533.9333 -11.3106 -11.0703 SMD 2050300 -16.3678 -4.70103 -14.1925 0 0 -323.934 PRESSURE: 2050300 -12004.7 -394.914 88.8612 -394.914 -12252.3 -472.558 95.3005 -461.386 -13530.6 GPRESSURE: 2050300 375.552 -185.278 16.7939 -78.8346 98.4348 -452.232 150.605 -274.532 -1266.32 PRESSAVG: 2050300 670.771 -206.517 155.13 -206.517 467.5 -38.0754 162.174 -30.1821 -1127.72 GPRESSAVG: 2050300 662.351 -206.411 148.598 -211.964 469.063 -40.8602 170.079 -22.1295 -1133.61 ENERGY: 2050300 6388.6831 12147.5385 5064.2314 257.6425 -113381.9961 1083.3648 2.4635 0.0000 35026.9115 -53411.1608 306.8840 -88438.0723 -53225.5690 307.7621 -12595.8623 -264.1119 455486.1667 3.5177 -0.7332 SMD 2050400 -16.3744 -4.77466 -14.0308 0 0 -380.479 PRESSURE: 2050400 -11655.5 -516.731 55.3917 -516.731 -11399.1 -257.397 60.118 -246.825 -13722.7 GPRESSURE: 2050400 698.32 -324.751 134.834 -262.925 809.67 -305.295 3.95125 -137.615 -1362.29 PRESSAVG: 2050400 553.232 -129.686 131.425 -129.686 529.239 -58.2017 133.817 -48.8389 -1076.88 GPRESSAVG: 2050400 559.53 -136.593 129.491 -119.518 523.397 -52.8652 132.132 -43.2729 -1065.9 ENERGY: 2050400 6439.4979 12233.6065 4997.1018 238.5022 -113620.9528 1270.9878 1.1885 0.0000 35001.7635 -53438.3046 306.6637 -88440.0681 -53260.7155 307.4777 -12259.0761 48.5665 454817.3997 1.8637 5.6742 SMD 2050500 -17.0802 -4.86648 -14.1268 0 0 -347.466 PRESSURE: 2050500 -11470.6 -287.766 127.417 -287.766 -11627.6 -132.824 131.47 -107.142 -13513.4 GPRESSURE: 2050500 488.776 -148.26 260.44 -99.5418 509.341 -246.961 249.461 49.8936 -1492.38 PRESSAVG: 2050500 741.264 -223.751 128.5 -223.751 471.854 -90.4526 133.257 -71.2923 -1160.48 GPRESSAVG: 2050500 746.244 -215.363 129.424 -223.369 471.941 -100.488 125.719 -74.6955 -1170.35 ENERGY: 2050500 6359.7538 12208.1541 5004.2165 263.2329 -113596.8394 1193.0500 2.0230 0.0000 35190.2512 -53376.1579 308.3151 -88566.4090 -53190.0224 308.2165 -12203.9025 -164.7538 454870.3602 17.5445 15.9461 SMD 2050600 -17.1452 -5.55229 -14.9782 0 0 -52.0282 PRESSURE: 2050600 -11417.6 -37.8712 358.408 -37.8712 -12145.1 111.709 351.825 126.672 -12941.8 GPRESSURE: 2050600 694.058 101.297 329.301 251.834 510.039 -79.1591 257.476 158.442 -777.394 PRESSAVG: 2050600 600.676 -14.6595 179.672 -14.6595 518.848 -58.3662 178.795 -37.4794 -1183.27 GPRESSAVG: 2050600 591.21 -21.6463 175.659 -14.3436 529.191 -55.0494 176.106 -38.3908 -1179.88 ENERGY: 2050600 6444.1655 12179.2200 5051.0916 244.2549 -113924.1499 1568.5334 1.0945 0.0000 35137.0741 -53298.7159 307.8492 -88435.7899 -53111.4693 307.8406 -12168.1846 142.2345 453980.7837 -21.2488 -19.8247 SMD 2050700 -17.66 -5.94603 -15.5729 0 -0 154.2 PRESSURE: 2050700 -11479.1 10.0567 74.3403 10.0567 -11842.1 -114.933 70.7664 -111.32 -13498.3 GPRESSURE: 2050700 602.926 86.6416 21.0275 122.476 534.152 -332.438 247.362 -63.3736 -1305.95 PRESSAVG: 2050700 678.991 -55.7451 54.246 -55.7451 468.711 6.35112 51.5236 14.4605 -1126.2 GPRESSAVG: 2050700 681.294 -49.535 52.4028 -60.94 463.815 10.0169 50.8178 12.1939 -1120.64 ENERGY: 2050700 6306.4956 12168.4842 5013.3443 241.3453 -113382.4868 1096.9665 0.5848 0.0000 35217.4052 -53337.8608 308.5530 -88555.2660 -53154.3845 308.1594 -12273.1879 -56.2910 455614.5243 7.1662 8.1558 SMD 2050800 -18.0105 -6.16588 -15.807 0 -0 235.171 PRESSURE: 2050800 -11442.8 -154.388 -52.4952 -154.388 -11833.5 -57.3812 -51.8284 -47.1049 -13351.7 GPRESSURE: 2050800 597.154 -104.958 -18.3836 -112.129 361.98 -66.68 -53.6373 38.8465 -1270.9 PRESSAVG: 2050800 690.836 54.868 112.793 54.868 474.004 -109.075 118.366 -103.805 -1206.32 GPRESSAVG: 2050800 692.663 42.6408 114.749 53.6394 465.173 -107.769 129.264 -102.201 -1204.15 ENERGY: 2050800 6360.6713 12190.2963 5029.2665 257.9139 -113541.7009 1223.0957 1.2975 0.0000 35075.6760 -53403.4837 307.3113 -88479.1598 -53221.2538 308.3253 -12209.3451 -103.9222 455186.3741 -13.8263 -15.4366 SMD 2050900 -17.8976 -6.24933 -15.6356 0 -0 175.303 PRESSURE: 2050900 -11508.7 -236.681 148.552 -236.681 -11747 -252.061 144.024 -242.054 -13128.4 GPRESSURE: 2050900 743.51 -108.168 207.127 -205.994 396.056 -41.6268 144.939 -64.579 -885.286 PRESSAVG: 2050900 595.066 -104.559 177.82 -104.559 655.287 -3.03543 175.357 6.89098 -1136.99 GPRESSAVG: 2050900 596.319 -96.0393 186.21 -100.318 660.11 -14.2919 169.298 7.1922 -1144.5 ENERGY: 2050900 6374.4414 12202.5398 4998.3932 248.6655 -113663.6879 1359.4119 1.7570 0.0000 35131.9998 -53346.4793 307.8047 -88478.4791 -53161.6615 307.5748 -12128.0360 84.7599 454659.6970 37.7880 37.3093 SMD 2051000 -18.1214 -6.0686 -15.4931 0 -0 125.45 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2051000 -11782.4 -37.069 147.858 -37.069 -11618.9 -193.739 176.741 -189.367 -13397.5 GPRESSURE: 2051000 706.412 -76.6735 189.295 -84.7331 672.418 -27.867 112.52 236.134 -934.988 PRESSAVG: 2051000 618.056 -142.99 190.265 -142.99 572.393 -118.688 196.541 -108.011 -1161.96 GPRESSAVG: 2051000 619.616 -150.164 183.069 -141.699 571.996 -106.269 199.17 -126.832 -1154.88 TIMING: 2051000 CPU: 18158.7, 0.0229615/step Wall: 18158.7, 0.0229615/step, 33.2177 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2051000 6433.9604 12283.7850 5041.9156 244.0461 -113513.1676 1269.2472 2.1131 0.0000 34932.4452 -53305.6549 306.0564 -88238.1001 -53125.1505 307.6911 -12266.2857 147.9472 454549.9079 9.4949 12.2452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2051000 WRITING COORDINATES TO DCD FILE AT STEP 2051000 WRITING COORDINATES TO RESTART FILE AT STEP 2051000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2051000 FINISHED WRITING RESTART VELOCITIES SMD 2051100 -17.5064 -5.41346 -15.3799 0 -0 85.7865 PRESSURE: 2051100 -11468.8 -69.0272 237.63 -69.0272 -12162 -190.185 245.345 -179.482 -13358.7 GPRESSURE: 2051100 673.526 -65.7073 78.5657 -152.509 155.08 -177.281 187.169 -76.4593 -1225.88 PRESSAVG: 2051100 644.999 -82.6369 301.595 -82.6369 596.097 -101.915 308.287 -93.4453 -1276.65 GPRESSAVG: 2051100 647.197 -83.1182 308.57 -78.7355 592.146 -102.463 297.185 -76.3962 -1273.86 ENERGY: 2051100 6292.3175 12298.5126 5041.8556 246.4732 -113641.2460 1148.7973 1.2294 0.0000 35220.7734 -53391.2870 308.5825 -88612.0604 -53204.0640 308.0704 -12329.8226 -132.4250 454777.6146 -11.8526 -11.5044 SMD 2051200 -16.9667 -4.77176 -15.0746 0 0 -20.627 PRESSURE: 2051200 -11840.9 -51.4133 213.245 -51.4133 -12017.7 -223.501 221.101 -212.973 -13361.7 GPRESSURE: 2051200 477.41 -154.163 199.71 -71.2338 483.711 -145.828 190.363 -237.233 -1198.12 PRESSAVG: 2051200 603.168 -106.323 72.7485 -106.323 657.422 -75.4337 78.429 -67.5172 -1174.56 GPRESSAVG: 2051200 603.698 -102.201 70.0668 -117.443 655.862 -84.3042 87.5389 -62.4026 -1183.5 ENERGY: 2051200 6371.0131 12203.0350 5047.2527 256.7276 -113518.2685 1222.7559 1.7185 0.0000 35042.4378 -53373.3278 307.0200 -88415.7656 -53191.0497 308.0555 -12406.7568 -79.0001 454570.0139 28.6782 25.3527 LDB: ============= START OF LOAD BALANCING ============== 18171 LDB: ============== END OF LOAD BALANCING =============== 18171 SMD 2051300 -16.213 -4.13881 -14.8056 0 0 -114.448 PRESSURE: 2051300 -12007.2 -117.362 -158.619 -117.362 -11433.7 -344.742 -157.047 -334.653 -13875.8 GPRESSURE: 2051300 416.865 -166.327 -67.4616 -115.641 555.454 -229.139 2.15471 -348.335 -1467.46 PRESSAVG: 2051300 523.741 -140.938 177.907 -140.938 554.558 -78.8377 183.447 -69.062 -1093.21 GPRESSAVG: 2051300 528.273 -141.796 175.371 -138.656 555.576 -75.7927 185.008 -81.6226 -1092.96 ENERGY: 2051300 6391.5891 12229.8443 4961.8432 236.1431 -113348.7600 1115.4884 2.4015 0.0000 35060.6333 -53350.8171 307.1795 -88411.4504 -53164.5875 307.9232 -12438.9190 -165.0467 455402.6089 -4.9705 -3.0362 LDB: ============= START OF LOAD BALANCING ============== 18173.3 LDB: TIME 18173.3 LOAD: AVG 1.50573 MAX 1.5508 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22466 LDB: TIME 18173.3 LOAD: AVG 1.50573 MAX 1.5508 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22466 LDB: ============== END OF LOAD BALANCING =============== 18173.3 SMD 2051400 -15.9621 -3.73875 -14.886 0 0 -86.8511 PRESSURE: 2051400 -11678.5 -117.161 -201.451 -117.161 -11383.6 -376.485 -194.522 -359.18 -12860.2 GPRESSURE: 2051400 923.112 -169.303 -149.624 44.6085 624.302 -370.01 -27.3418 -146.148 -848.546 PRESSAVG: 2051400 675.82 -102.077 60.013 -102.077 405.089 -174.228 63.3851 -158.779 -1168.72 GPRESSAVG: 2051400 669.962 -98.4663 61.5948 -95.1688 398.051 -173.326 66.5327 -148.525 -1158.72 ENERGY: 2051400 6325.3652 12217.4282 5011.7574 247.0264 -113583.4303 1212.6229 1.8876 0.0000 35193.2571 -53374.0854 308.3414 -88567.3425 -53187.3710 307.7586 -11974.0997 232.9561 455257.9561 -29.2706 -30.2342 SMD 2051500 -16.1457 -3.90476 -14.9097 0 0 -78.9631 PRESSURE: 2051500 -12174.9 -226.49 -121.644 -226.49 -11960.4 -128.425 -109.355 -111.103 -13672.8 GPRESSURE: 2051500 309.038 -115.314 27.1501 -97.4782 160.367 -53.1837 9.26741 -68.1777 -1491.31 PRESSAVG: 2051500 681.495 -111.442 56.2942 -111.442 570.565 -140.994 66.3313 -123.139 -1157.3 GPRESSAVG: 2051500 687.222 -108.721 55.4939 -117.82 574.531 -139.16 60.257 -123.372 -1178.69 ENERGY: 2051500 6449.8266 12201.4724 4987.5613 255.8107 -113411.4055 1075.4350 2.5928 0.0000 35050.1155 -53388.5912 307.0873 -88438.7067 -53199.3647 307.5665 -12602.6927 -340.6348 455966.9732 31.5875 27.6884 SMD 2051600 -16.4615 -3.93943 -15.1257 0 0 -4.26606 PRESSURE: 2051600 -11326.2 -273.002 257.123 -273.002 -11497 -505.358 264.229 -498.939 -13256.1 GPRESSURE: 2051600 881.138 -12.2247 98.7955 -115.245 473.067 -310.934 233.907 -300.002 -1065.59 PRESSAVG: 2051600 711.16 -150.38 76.5816 -150.38 472.817 -91.0989 88.5562 -80.4924 -1215.84 GPRESSAVG: 2051600 703.93 -151.915 86.609 -147.044 479.083 -94.2154 87.6254 -79.46 -1198.57 ENERGY: 2051600 6358.9943 12076.8452 4960.4899 239.1066 -113376.5060 1263.9037 2.0508 0.0000 35090.5468 -53384.5687 307.4415 -88475.1155 -53197.1033 307.3213 -12026.4280 96.2062 456456.9572 -10.6210 -5.1848 SMD 2051700 -16.7742 -4.08915 -15.2552 0 -0 40.3549 PRESSURE: 2051700 -11174.8 -490.529 158.136 -490.529 -11498.9 -590.301 164.644 -590.006 -13024.2 GPRESSURE: 2051700 907.864 -68.3171 221.633 -93.2287 643.271 -354.787 193.16 -369.024 -968.858 PRESSAVG: 2051700 761.276 -20.6133 58.5764 -20.6133 552.772 -214.95 63.9119 -209.185 -1384.65 GPRESSAVG: 2051700 760.37 -10.9635 49.6934 -21.4307 551.613 -216.466 68.9075 -206.355 -1387.36 ENERGY: 2051700 6432.0642 12137.1148 4996.9588 263.8208 -113875.6536 1420.4295 2.1008 0.0000 35252.8695 -53370.2952 308.8637 -88623.1647 -53187.0642 308.1673 -11899.3227 194.0923 454788.2169 -23.5334 -25.1265 SMD 2051800 -17.2382 -4.18517 -15.0779 0 0 -21.5838 PRESSURE: 2051800 -11722.5 -458.829 -183.805 -458.829 -12385.9 -133.687 -178.097 -132.972 -13633.5 GPRESSURE: 2051800 456.353 -289.574 -134.434 -202.408 284.165 70.3796 -209.945 -34.0427 -1498.93 PRESSAVG: 2051800 860.037 -102.967 90.0629 -102.967 467.85 -214.302 97.1956 -216.828 -1185.35 GPRESSAVG: 2051800 855.589 -107.975 85.8977 -98.8427 470.173 -206.665 98.6456 -227.183 -1186.14 ENERGY: 2051800 6444.0256 12190.5734 4967.2545 242.4533 -113745.1414 1209.0472 2.1630 0.0000 35347.2109 -53342.4134 309.6903 -88689.6243 -53153.3492 308.5866 -12580.6474 -252.8039 455212.0321 47.5131 46.5401 SMD 2051900 -17.2664 -4.7294 -14.8307 0 0 -107.798 PRESSURE: 2051900 -11063.5 -3.17738 218.56 -3.17738 -11566.1 59.0582 227.284 61.4519 -12925.6 GPRESSURE: 2051900 992.603 208.611 308.382 107.942 476.799 -103.974 369.377 -53.8272 -885.276 PRESSAVG: 2051900 658.898 -40.6154 95.6011 -40.6154 411.16 -15.2867 103.094 -11.9992 -1178.82 GPRESSAVG: 2051900 661.778 -41.2464 101.797 -40.4751 412.235 -25.8236 89.2291 -11.4889 -1182.58 ENERGY: 2051900 6399.0427 12123.9539 4978.4460 253.2190 -113448.2964 1224.8349 1.5291 0.0000 35017.4292 -53449.8415 306.8009 -88467.2706 -53268.2086 308.1846 -11851.7228 194.7088 455614.2411 -36.2532 -36.1879 SMD 2052000 -17.1872 -4.99622 -15.1363 0 0 -1.97509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2052000 -10781.9 -178.384 118.094 -178.384 -11871.6 -310.36 129.012 -298.994 -12871.2 GPRESSURE: 2052000 1135.61 33.5693 2.57605 6.92144 571.751 -281.353 319.495 -165.079 -656.345 PRESSAVG: 2052000 789.141 -39.2697 132.762 -39.2697 446.245 -130.232 141.095 -122.789 -1236.52 GPRESSAVG: 2052000 787.878 -41.6609 130.027 -45.877 441.152 -125.688 150.273 -115.215 -1228.14 TIMING: 2052000 CPU: 18181.7, 0.0229574/step Wall: 18181.7, 0.0229574/step, 33.2054 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2052000 6384.4994 12208.0065 5010.9168 246.1424 -113777.8217 1369.1006 2.7478 0.0000 35104.2406 -53452.1677 307.5615 -88556.4083 -53267.6846 307.4841 -11841.5882 350.3373 455123.3897 -0.3774 0.2971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2052000 WRITING COORDINATES TO DCD FILE AT STEP 2052000 WRITING COORDINATES TO RESTART FILE AT STEP 2052000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2052000 FINISHED WRITING RESTART VELOCITIES SMD 2052100 -16.765 -4.80015 -15.128 0 0 -5.19716 PRESSURE: 2052100 -12064.1 -318.135 305.887 -318.135 -12023 -117.916 316.127 -110.284 -12983.5 GPRESSURE: 2052100 285.458 -148.35 276.61 -138.522 457.275 -98.3166 202.258 -49.0534 -1001.51 PRESSAVG: 2052100 793.734 3.44685 147.315 3.44685 392.704 -191.953 158.9 -182.18 -1107.82 GPRESSAVG: 2052100 800.721 1.4801 145.947 10.9211 397.3 -185.752 154.131 -186.933 -1106.89 ENERGY: 2052100 6412.8653 12022.8863 5038.8954 236.6172 -113512.6948 1231.0895 2.0369 0.0000 35207.3512 -53360.9530 308.4649 -88568.3042 -53174.5745 307.9258 -12356.8522 -86.2598 455875.6873 26.2060 30.3766 SMD 2052200 -16.2591 -4.38904 -14.8891 0 0 -88.5417 PRESSURE: 2052200 -11173.9 -341.337 40.4602 -341.337 -11199.8 -15.5066 55.129 -9.07317 -12875.3 GPRESSURE: 2052200 975.943 -83.1899 178.594 -150.93 1016.4 167.528 125.39 63.068 -888.275 PRESSAVG: 2052200 728.957 -33.154 117.158 -33.154 440.175 -161.475 128.501 -153.211 -1182.27 GPRESSAVG: 2052200 727.619 -29.436 123.966 -26.1754 439.777 -156.587 130.693 -151.101 -1186.22 ENERGY: 2052200 6295.8209 12232.4139 5003.4423 246.5164 -113621.8596 1576.5380 1.3951 0.0000 34916.8024 -53348.9307 305.9193 -88265.7331 -53171.2748 307.8519 -11749.6765 368.0213 455611.7545 -4.3798 -6.2744 SMD 2052300 -16.2544 -3.67614 -15.2555 0 -0 38.3828 PRESSURE: 2052300 -12104.6 -375.88 -194.329 -375.88 -11799.6 -181.264 -182.923 -167.799 -13725.9 GPRESSURE: 2052300 317.481 -17.3548 -29.7158 -186.693 128.994 -181.884 -74.3395 -47.631 -1634.67 PRESSAVG: 2052300 652.404 -25.3346 138.114 -25.3346 513 -202.077 149.102 -191.13 -1097.04 GPRESSAVG: 2052300 650.034 -30.1807 129.923 -35.3724 503.881 -220.544 159.675 -193.949 -1093.78 ENERGY: 2052300 6373.5914 12180.0044 4968.7549 248.3472 -112948.6977 898.1803 1.3639 0.0000 34867.5066 -53410.9489 305.4874 -88278.4554 -53228.3629 307.4860 -12543.3672 -396.0639 457216.3379 22.7863 20.0444 SMD 2052400 -16.3688 -3.07195 -15.1888 0 -0 14.8624 PRESSURE: 2052400 -11518.4 42.9726 -79.8056 42.9726 -11542 -168.045 -73.1573 -161.867 -13109.9 GPRESSURE: 2052400 751.009 137.724 -77.036 131.748 754.931 -106.965 -73.1577 -351.517 -1054.23 PRESSAVG: 2052400 648.314 -54.4351 193.875 -54.4351 465.797 -157.669 203.716 -149.718 -1216.67 GPRESSAVG: 2052400 650.603 -55.2759 200.199 -46.5481 470.272 -142.47 202.313 -144.889 -1212.83 ENERGY: 2052400 6252.6878 12367.5560 5011.3958 280.7986 -113396.2534 1068.7225 0.6782 0.0000 34987.1669 -53427.2476 306.5358 -88414.4145 -53240.0946 306.9818 -12056.8001 150.5696 455815.3499 -34.1852 -30.6513 SMD 2052500 -16.7203 -3.02035 -15.4103 0 -0 91.4786 PRESSURE: 2052500 -11531.5 163.02 313.909 163.02 -11757.1 -106.637 312.915 -95.967 -13445.2 GPRESSURE: 2052500 583.199 266.002 251.452 131.005 659.911 -110.567 104.374 8.68465 -1240.95 PRESSAVG: 2052500 682.819 -40.5727 230.285 -40.5727 508.463 -139.781 231.79 -129.537 -1023.61 GPRESSAVG: 2052500 678.616 -40.7059 226.04 -41.4127 511.058 -136.776 225.725 -133.752 -1028.55 ENERGY: 2052500 6360.0088 12222.6872 5058.3117 251.2193 -113538.3522 1165.9260 2.1106 0.0000 35039.0351 -53439.0534 306.9902 -88478.0885 -53253.2701 307.9292 -12244.5714 0.7212 455427.9362 55.8894 53.7081 SMD 2052600 -16.6214 -2.90684 -15.8301 0 -0 236.97 PRESSURE: 2052600 -11670.3 -74.3337 -296.006 -74.3337 -11594.7 -367.593 -301.062 -345.443 -13381.4 GPRESSURE: 2052600 718.434 -324.46 -148.139 70.1243 590.539 -281.672 45.8317 -31.7039 -1154.55 PRESSAVG: 2052600 709.46 21.3997 209.132 21.3997 591.398 -134.48 204.398 -116.7 -1271.5 GPRESSAVG: 2052600 712.729 37.6981 214.522 6.74077 587.325 -130.777 211.572 -117.378 -1275.81 ENERGY: 2052600 6385.7868 12299.2683 5010.7814 258.8305 -113542.2354 1121.2527 2.3758 0.0000 35100.7542 -53363.1857 307.5310 -88463.9399 -53182.9602 308.2522 -12215.5038 51.4737 455591.7348 9.7871 8.0823 SMD 2052700 -16.1219 -3.00706 -15.6014 0 -0 157.151 PRESSURE: 2052700 -11493.1 -197.9 67.9423 -197.9 -12521.9 -318.991 60.8515 -313.236 -13578.4 GPRESSURE: 2052700 693.616 -224.129 177.276 -221.552 -131.425 -244.283 73.5556 -107.109 -1591.96 PRESSAVG: 2052700 820.2 -58.7449 162.373 -58.7449 455.847 -42.5898 156.356 -29.5408 -1178.67 GPRESSAVG: 2052700 818.625 -75.0888 161.454 -48.8556 459.095 -40.0186 151.294 -26.0597 -1172.33 ENERGY: 2052700 6348.1060 12166.8352 4988.0532 246.1135 -113517.1063 1161.9936 2.3749 0.0000 35102.3012 -53501.3285 307.5445 -88603.6297 -53316.2223 307.7602 -12531.1603 -343.2549 455880.2082 32.4589 35.1284 SMD 2052800 -16.0018 -3.41526 -14.9564 0 0 -67.2451 PRESSURE: 2052800 -11357.3 -707.6 71.7994 -707.6 -11879.8 -143.681 65.4801 -135.824 -13114.4 GPRESSURE: 2052800 1005.05 -470.353 121.804 -638.149 539.556 -49.1278 93.2345 -39.7232 -984.049 PRESSAVG: 2052800 654.156 -182.631 155.64 -182.631 476.631 -21.4064 148.702 -12.1687 -1154.33 GPRESSAVG: 2052800 659.707 -182.491 153.254 -183.54 473.728 -36.9069 150.008 -8.36948 -1158.25 ENERGY: 2052800 6389.5222 12152.4719 4967.4663 251.0716 -113649.4161 1335.3049 3.3836 0.0000 35045.9229 -53504.2726 307.0506 -88550.1955 -53317.0432 306.9651 -12117.1332 186.8525 455215.9545 -7.8476 -8.2711 SMD 2052900 -16.1217 -3.64608 -15.0861 0 0 -22.5294 PRESSURE: 2052900 -11581.6 -192.512 -330.898 -192.512 -11831.7 -32.0329 -337.664 -21.136 -13234.3 GPRESSURE: 2052900 798.577 -193.431 -108.654 -142.981 357.909 -27.0096 -50.2652 224.374 -1146.29 PRESSAVG: 2052900 688.604 -119.032 131.132 -119.032 427.428 -57.5768 121.354 -49.5839 -1165.95 GPRESSAVG: 2052900 680.692 -122.373 129.493 -122.253 429.87 -59.3944 117.701 -55.1214 -1169.36 ENERGY: 2052900 6380.9192 12255.6908 5020.1979 244.5967 -113519.1493 1082.6530 3.4921 0.0000 35138.6437 -53392.9559 307.8629 -88531.5996 -53208.6469 307.9140 -12215.8485 3.3996 455974.4798 -16.6377 -19.5998 SMD 2053000 -16.7056 -3.91213 -15.2315 0 -0 27.6318 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2053000 -11056.7 18.0247 -454.355 18.0247 -11962.3 136.437 -458.357 141.705 -13812.3 GPRESSURE: 2053000 704.697 -34.1357 -177.992 143.603 396.35 77.0653 -189.462 146.579 -1594.37 PRESSAVG: 2053000 834.961 -113.356 61.836 -113.356 436.613 -4.25742 57.6771 5.26587 -1215.97 GPRESSAVG: 2053000 844.6 -110.892 65.7511 -118.248 433.6 0.757952 65.4189 -0.494254 -1209.13 TIMING: 2053000 CPU: 18204.7, 0.0230211/step Wall: 18204.7, 0.0230211/step, 33.2911 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2053000 6390.6859 12279.9359 4949.9484 232.7753 -113436.6246 1234.7139 2.1804 0.0000 34909.7482 -53436.6367 305.8575 -88346.3849 -53257.8710 307.3605 -12277.1060 -164.4396 456331.1067 18.5339 23.0221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2053000 WRITING COORDINATES TO DCD FILE AT STEP 2053000 WRITING COORDINATES TO RESTART FILE AT STEP 2053000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2053000 FINISHED WRITING RESTART VELOCITIES SMD 2053100 -16.5169 -3.93415 -15.3728 0 -0 76.343 PRESSURE: 2053100 -11256 -350.303 110.092 -350.303 -12448.1 -73.9355 109.957 -66.26 -13830 GPRESSURE: 2053100 895.822 -292.181 289.014 -103.3 -33.6237 -125.918 212.106 -9.5164 -1461.45 PRESSAVG: 2053100 971.164 -145.839 170.976 -145.839 396.579 -185.853 170.774 -179.362 -1384.69 GPRESSAVG: 2053100 968.124 -135.908 168.771 -135.066 401.06 -182.48 167.516 -183.581 -1382.56 ENERGY: 2053100 6372.6472 12354.3063 5017.5596 237.7303 -113613.6799 1142.0059 2.2452 0.0000 34998.4939 -53488.6915 306.6350 -88487.1855 -53299.9297 307.1514 -12511.3753 -199.7519 455228.9426 -5.6494 -4.4586 SMD 2053200 -16.4331 -3.79278 -15.662 0 -0 176.463 PRESSURE: 2053200 -11532.4 -337.085 294.976 -337.085 -11591.4 -157.518 287.617 -144.394 -12946.9 GPRESSURE: 2053200 939.091 -225.986 193.881 -279.229 759.733 -75.4644 197.055 -96.1862 -782.617 PRESSAVG: 2053200 789.036 -132.425 55.9765 -132.425 537.092 -129.717 51.9519 -122.586 -1303.8 GPRESSAVG: 2053200 787.84 -129.801 54.0378 -130.587 534.426 -139.032 44.0572 -116.644 -1304.98 ENERGY: 2053200 6331.4396 12268.4155 5005.8162 261.5218 -113793.8161 1335.8388 1.8129 0.0000 35144.7066 -53444.2647 307.9161 -88588.9713 -53257.4928 307.8395 -12023.5526 305.4022 454818.6219 7.4420 5.7611 SMD 2053300 -16.5489 -3.60713 -15.2872 0 -0 45.9419 PRESSURE: 2053300 -11115.1 -144.01 223.922 -144.01 -11642.6 42.818 219.412 61.003 -12820.3 GPRESSURE: 2053300 1395.22 -37.5421 -11 83.0879 954.232 80.1675 144.468 -37.0336 -657.613 PRESSAVG: 2053300 833.885 -116.122 95.3467 -116.122 446.362 -77.958 88.8384 -60.6323 -1217.23 GPRESSAVG: 2053300 833.203 -121.743 93.0126 -125.492 449.407 -73.2154 92.1258 -63.8472 -1219.62 ENERGY: 2053300 6347.2787 12209.7514 5002.9940 246.5677 -114011.0959 1512.1627 2.1487 0.0000 35172.8330 -53517.3597 308.1625 -88690.1927 -53332.0174 307.6834 -11859.3319 563.9473 454941.5993 21.0073 20.9981 SMD 2053400 -15.984 -3.75756 -14.9897 0 0 -57.7774 PRESSURE: 2053400 -11917.8 -461.18 381.702 -461.18 -12090.3 -102.347 377.902 -77.4729 -13441.2 GPRESSURE: 2053400 413.702 -49.9324 378.541 -192.707 377.172 -93.5424 253.922 -96.7105 -1311.44 PRESSAVG: 2053400 723.472 -176.927 157.448 -176.927 570.658 -99.5479 155.643 -76.7031 -1305.53 GPRESSAVG: 2053400 726.738 -175.233 157.517 -171.033 568.879 -92.8985 157.147 -73.6453 -1298.17 ENERGY: 2053400 6412.5018 12273.4035 5021.0687 240.9277 -113885.8427 1298.3504 4.0508 0.0000 35082.0806 -53553.4592 307.3674 -88635.5398 -53370.6714 307.9404 -12483.1096 -173.5238 454177.6570 -3.8011 -0.8512 SMD 2053500 -16.2064 -4.35732 -14.7766 0 0 -132.147 PRESSURE: 2053500 -11260.9 -703.242 338.852 -703.242 -11697.2 37.8242 341.71 64.616 -13595.8 GPRESSURE: 2053500 959.856 -421.954 359.655 -505.679 642.376 -140.443 327.37 -134.014 -1233.39 PRESSAVG: 2053500 713.773 -71.8477 220.898 -71.8477 567.563 -92.6196 221.415 -68.8446 -1285.63 GPRESSAVG: 2053500 711 -83.2005 221.568 -66.1038 560.762 -99.0915 221.384 -54.0796 -1292.52 ENERGY: 2053500 6316.0374 12347.0419 5016.2354 247.3169 -113753.5286 1228.5432 4.1920 0.0000 35073.0098 -53521.1520 307.2879 -88594.1618 -53339.5954 307.3321 -12184.6288 122.9475 455234.1985 -1.4326 -6.9210 SMD 2053600 -16.6083 -4.44333 -15.0415 0 0 -40.4687 PRESSURE: 2053600 -11985.1 -381.101 348.99 -381.101 -11806.3 -124.681 345.243 -105.296 -14393.2 GPRESSURE: 2053600 504.443 127.78 131.61 -174.564 548.362 -288.739 97.7687 -299.493 -1860.88 PRESSAVG: 2053600 750.969 -133.225 158.776 -133.225 547.965 -97.5601 159.322 -75.7829 -1325.94 GPRESSAVG: 2053600 749.99 -128.633 155.994 -137.624 549.673 -101.258 168.477 -81.7269 -1321.41 ENERGY: 2053600 6438.0235 12234.4279 5022.0346 238.0983 -113688.9723 1206.2846 4.1068 0.0000 35002.2076 -53543.7889 306.6676 -88545.9965 -53362.3725 307.9342 -12728.1849 -269.3586 455408.2098 -9.0024 -7.2503 SMD 2053700 -16.711 -4.6814 -15.4184 0 -0 90.1198 PRESSURE: 2053700 -11069.1 -250.152 430.142 -250.152 -11540.9 -303.632 424.544 -278.265 -13159.5 GPRESSURE: 2053700 1131.37 -345.915 239.544 -212.329 556.575 -238.547 63.6319 -213.688 -1002.15 PRESSAVG: 2053700 654.713 -138.561 215.707 -138.561 586.564 -61.0767 210.97 -40.6752 -1278.64 GPRESSAVG: 2053700 653.736 -132.687 228.034 -147.07 586.298 -63.6438 196.613 -42.9171 -1281.83 ENERGY: 2053700 6322.3095 12318.5517 4994.3324 231.7649 -113854.6546 1455.5537 4.5286 0.0000 34932.4739 -53595.1398 306.0566 -88527.6137 -53409.3554 306.7350 -11923.1611 228.5983 455625.4911 -12.4534 -13.9311 SMD 2053800 -16.2141 -4.2946 -15.4641 0 -0 105.65 PRESSURE: 2053800 -11535.5 122.278 319.869 122.278 -11708.3 -192.339 315.81 -172.788 -13552.2 GPRESSURE: 2053800 805.127 -43.3876 209.938 -70.5501 162.782 -54.8414 221.888 -166.217 -1273.82 PRESSAVG: 2053800 688.045 -33.2062 249.682 -33.2062 536.229 -178.304 246.069 -155.515 -1247.84 GPRESSAVG: 2053800 690.554 -39.9669 242.741 -30.605 534.09 -160.005 249.492 -158.681 -1247.68 ENERGY: 2053800 6319.2003 12155.3983 5004.1303 247.2843 -113741.0948 1328.6060 3.5789 0.0000 35011.0282 -53671.8686 306.7449 -88682.8968 -53483.1238 307.3488 -12265.3046 -101.9706 456542.1519 -7.8546 -7.6774 SMD 2053900 -16.5386 -3.88168 -15.1069 0 0 -18.7958 PRESSURE: 2053900 -11487.4 -63.2775 214.514 -63.2775 -11716.7 -39.7284 208.558 -19.5404 -12808 GPRESSURE: 2053900 866.843 -97.1319 381.099 -22.8474 580.003 -38.2955 173.073 -91.3147 -799.731 PRESSAVG: 2053900 722.983 -75.4527 170.443 -75.4527 567.65 -99.8261 165.026 -79.1314 -1177.53 GPRESSAVG: 2053900 727.037 -79.0242 158.814 -78.0211 577.578 -107.699 175.24 -77.3619 -1181.01 ENERGY: 2053900 6384.4720 12268.6201 5037.1886 247.1162 -113790.8159 1284.3636 3.0581 0.0000 35042.0159 -53523.9815 307.0163 -88565.9974 -53340.2757 307.7947 -12004.0313 215.7050 455359.8921 37.7019 41.2012 SMD 2054000 -16.5732 -3.62915 -15.2209 0 -0 20.4538 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2054000 -11297.2 228.728 144.544 228.728 -11935.1 157.37 136.514 171.46 -12711.8 GPRESSURE: 2054000 789.93 99.7 40.7934 331.281 235.952 183.082 28.3193 239.192 -1027.73 PRESSAVG: 2054000 622.99 14.0485 110.129 14.0485 444.668 -5.99045 103.011 14.2538 -1066.3 GPRESSAVG: 2054000 614.768 11.7709 119.599 13.1747 440.378 -11.0887 95.4291 11.8786 -1067.11 TIMING: 2054000 CPU: 18227.8, 0.0230592/step Wall: 18227.8, 0.0230592/step, 33.3398 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2054000 6431.5177 12170.4465 5060.7964 241.7558 -113840.4214 1352.7298 2.5381 0.0000 35023.3493 -53557.2879 306.8528 -88580.6372 -53380.3816 306.4180 -11981.3360 -0.6154 454853.7592 0.4523 -3.9866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2054000 WRITING COORDINATES TO DCD FILE AT STEP 2054000 WRITING COORDINATES TO RESTART FILE AT STEP 2054000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2054000 FINISHED WRITING RESTART VELOCITIES SMD 2054100 -16.3806 -4.04591 -14.9204 0 0 -84.2914 PRESSURE: 2054100 -11697.1 -30.8446 184.107 -30.8446 -11501.9 188.157 174.743 199.133 -13171.1 GPRESSURE: 2054100 476.579 23.1227 65.6631 -18.2121 526.594 119.222 233.709 136.936 -1220.11 PRESSAVG: 2054100 730.356 -41.6423 92.6891 -41.6423 549.111 -31.6894 83.8351 -22.0737 -1265.34 GPRESSAVG: 2054100 735.307 -32.2414 94.6659 -43.3847 546.174 -23.6415 75.3377 -28.27 -1267.08 ENERGY: 2054100 6381.3468 12210.0948 5000.9610 255.2722 -113573.5479 1186.0558 1.9923 0.0000 34958.6141 -53579.2108 306.2856 -88537.8249 -53399.0859 307.1400 -12123.3439 -72.3132 455295.0333 4.7104 4.8018 SMD 2054200 -16.5564 -4.09089 -14.7629 0 0 -139.334 PRESSURE: 2054200 -11869.2 -171.408 413.755 -171.408 -11313.3 -4.22863 411.605 12.7803 -13484.7 GPRESSURE: 2054200 561.07 -39.8427 253.778 -85.6112 797.685 17.7618 365.749 31.1884 -1380.86 PRESSAVG: 2054200 610.579 20.9414 196.766 20.9414 617.342 27.6772 190.813 39.8433 -1259.26 GPRESSAVG: 2054200 611.441 20.9488 194.142 30.5886 617.74 27.4051 187.426 49.4685 -1250.22 ENERGY: 2054200 6351.3840 12251.7268 5048.1326 250.7117 -113498.7356 1182.4676 3.2403 0.0000 34780.9107 -53630.1619 304.7287 -88411.0726 -53449.8684 306.7059 -12222.4086 -7.3699 455756.5834 -10.4453 -7.0119 SMD 2054300 -16.2403 -3.96372 -14.4981 0 0 -231.686 PRESSURE: 2054300 -11539.3 -17.3527 351.311 -17.3527 -11436.5 -84.221 345.412 -57.3045 -13621.7 GPRESSURE: 2054300 663.998 32.8913 164.535 35.9622 845.68 -108.225 262.724 123.228 -1262.6 PRESSAVG: 2054300 692.867 -17.1822 199.157 -17.1822 583.34 -22.19 195.627 0.744808 -1235.76 GPRESSAVG: 2054300 691.791 -10.5546 204.935 -25.2569 586.164 -24.6255 199.618 -7.14047 -1242.92 ENERGY: 2054300 6358.5051 11967.8740 5037.4684 248.7872 -113692.2102 1356.0607 4.7951 0.0000 34961.3896 -53757.3303 306.3100 -88718.7198 -53573.3566 306.0967 -12199.1701 82.3587 454445.9201 13.4812 11.6780 SMD 2054400 -16.4911 -4.24022 -14.4703 0 0 -241.675 PRESSURE: 2054400 -11775 -115.773 532.377 -115.773 -11555.9 -302.02 528.731 -291.389 -13657.3 GPRESSURE: 2054400 620.678 -161.433 476.775 -244.818 641.667 -189.438 504.561 -104.118 -1236.7 PRESSAVG: 2054400 682.848 -108.007 194.895 -108.007 575.052 -38.433 190.208 -18.7154 -1236.8 GPRESSAVG: 2054400 676.796 -116.898 191.084 -101.784 574.393 -42.0852 194.998 -7.97873 -1234.14 ENERGY: 2054400 6322.7015 12189.3218 5009.5394 243.3633 -113939.4910 1327.1810 2.2707 0.0000 35195.4955 -53649.6178 308.3610 -88845.1132 -53470.4898 307.3396 -12329.4069 8.5483 454459.0810 7.0325 5.6819 SMD 2054500 -16.7944 -4.3886 -14.8428 0 0 -112.622 PRESSURE: 2054500 -11809.9 -452.123 365.635 -452.123 -11717.7 -613.857 368.166 -600.849 -13336 GPRESSURE: 2054500 628.406 -218.723 284.079 -126.739 534.432 -447.421 317.237 -392.85 -1154.56 PRESSAVG: 2054500 537.634 -13.3644 179.013 -13.3644 594.027 -127.369 180.351 -114.741 -1166.72 GPRESSAVG: 2054500 542.87 -10.4036 181.052 -3.30435 594.929 -119.186 178.88 -121.891 -1165 ENERGY: 2054500 6348.7101 12139.1052 5037.1109 229.6552 -113998.5565 1390.7067 2.1634 0.0000 35161.8744 -53689.2305 308.0665 -88851.1049 -53502.3068 307.5748 -12287.8365 2.7587 455229.8884 -11.6861 -9.0681 SMD 2054600 -16.5488 -4.70014 -15.0006 0 0 -58.1577 PRESSURE: 2054600 -11455 -595.583 26.6633 -595.583 -11404.2 -164.815 19.6892 -153.08 -13407.8 GPRESSURE: 2054600 836.675 -284.334 49.1589 -319.648 867.97 -57.5196 -120.718 -59.4874 -1147.34 PRESSAVG: 2054600 620.179 -92.4782 200.759 -92.4782 616.011 -64.7612 198.265 -51.1434 -1224.34 GPRESSAVG: 2054600 614.31 -96.0945 201.768 -99.2829 616.833 -79.4337 197.764 -41.5366 -1237.09 ENERGY: 2054600 6307.0567 12210.7464 5008.7936 234.7831 -113686.1415 1348.2577 1.5570 0.0000 34858.0629 -53716.8841 305.4047 -88574.9470 -53534.8717 306.6096 -12089.0086 185.7683 456075.6898 3.9502 -1.9837 SMD 2054700 -16.7721 -4.62411 -15.2357 0 -0 23.1655 PRESSURE: 2054700 -11578.7 -286.827 202.689 -286.827 -11725.5 -309.585 200.539 -295.677 -13537.9 GPRESSURE: 2054700 708.724 -21.86 291.907 -14.5825 562.68 10.8601 398.799 -235.502 -1271.58 PRESSAVG: 2054700 599.681 -38.5161 233.089 -38.5161 703.706 -16.25 229.547 -6.55539 -1226.86 GPRESSAVG: 2054700 598.064 -22.5504 229.454 -42.737 701.874 -10.2724 228.665 -14.316 -1217.14 ENERGY: 2054700 6356.4926 12261.4245 4979.8126 242.4197 -113619.6242 1294.2548 1.8684 0.0000 34852.2081 -53631.1435 305.3534 -88483.3516 -53442.5197 307.1674 -12280.7199 -0.0599 454838.0539 25.5084 27.5999 SMD 2054800 -16.6049 -4.65458 -15.8657 0 -0 241.688 PRESSURE: 2054800 -11068.4 -136.193 86.1322 -136.193 -11296.1 -322.847 85.0602 -313.465 -13254.3 GPRESSURE: 2054800 797.076 69.284 109.137 236.352 648.686 -57.5113 212.367 -179.535 -1122 PRESSAVG: 2054800 682.289 24.1976 202.346 24.1976 599.337 -83.2148 200.811 -69.2806 -1265.69 GPRESSAVG: 2054800 689.848 5.64709 196.238 44.1057 592.626 -82.9835 197.739 -71.3031 -1266.11 ENERGY: 2054800 6326.2416 12304.2736 5008.4393 237.5090 -113968.9561 1391.6335 1.7913 0.0000 35010.7465 -53688.3213 306.7424 -88699.0678 -53502.1432 307.4570 -11872.8983 107.9195 453974.6305 5.3123 5.4552 SMD 2054900 -16.0613 -4.69597 -15.6632 0 -0 170.974 PRESSURE: 2054900 -11574.8 -66.7534 -14.9576 -66.7534 -11881.6 -407.284 -17.2687 -397.078 -13289.1 GPRESSURE: 2054900 450.49 -1.61127 195.734 -25.6745 456.195 -182.446 100.551 -377.891 -1317.69 PRESSAVG: 2054900 679.108 41.468 200.934 41.468 520.707 -66.7132 196.607 -59.4633 -1284.06 GPRESSAVG: 2054900 683.099 49.4443 206.577 32.8831 525.827 -68.5785 200.681 -55.9634 -1279.3 ENERGY: 2054900 6305.5895 12257.2034 5040.6904 219.3364 -113575.3606 1118.2642 1.1111 0.0000 35001.7884 -53631.3772 306.6639 -88633.1656 -53445.1537 307.0598 -12248.5043 -137.0020 455311.1201 -28.0802 -23.4588 SMD 2055000 -15.941 -4.73973 -15.1283 0 0 -15.1715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2055000 -11761.4 -249.546 142.321 -249.546 -12480.9 -142.184 152.881 -143.067 -13594.2 GPRESSURE: 2055000 614.966 -104.397 49.9679 -234.013 287.716 -257.153 360.251 -141.807 -1292.9 PRESSAVG: 2055000 619.084 1.29861 185.163 1.29861 459.696 -19.3414 191.239 -13.6404 -1138.5 GPRESSAVG: 2055000 621.124 3.18267 192.295 -11.8027 471.943 -24.4149 189.117 -14.0607 -1143.46 TIMING: 2055000 CPU: 18250.7, 0.0229096/step Wall: 18250.7, 0.0229096/step, 33.1171 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2055000 6299.1219 12236.2208 4990.5103 263.1999 -113963.4810 1360.0447 1.1694 0.0000 35189.6296 -53623.5844 308.3096 -88813.2140 -53436.7596 307.3681 -12612.1537 -130.0729 453778.4384 -19.9054 -16.7962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2055000 WRITING COORDINATES TO DCD FILE AT STEP 2055000 WRITING COORDINATES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART VELOCITIES SMD 2055100 -16.29 -4.48739 -14.7618 0 0 -142.838 PRESSURE: 2055100 -11331.6 -52.8422 -40.0178 -52.8422 -11711.6 -172.015 -32.6425 -168.583 -13142.9 GPRESSURE: 2055100 1111.73 233.935 -55.7598 -69.4589 840.305 -90.5381 85.7569 -250.728 -791.839 PRESSAVG: 2055100 685.139 28.578 209.449 28.578 585.036 -113.399 218.447 -110.574 -1278.05 GPRESSAVG: 2055100 676.144 26.6367 199.529 35.119 571.654 -101.002 220.65 -113.865 -1279.5 ENERGY: 2055100 6371.0405 12167.0126 4979.5422 261.3940 -113633.3886 1229.7195 0.7015 0.0000 35108.4731 -53515.5051 307.5986 -88623.9782 -53328.3123 307.8516 -12062.0433 386.7319 454194.4202 -2.6256 -10.5658 SMD 2055200 -16.705 -4.2295 -14.9355 0 0 -82.8437 PRESSURE: 2055200 -12087.1 -19.6135 73.3143 -19.6135 -11924.3 38.3435 77.6813 45.6349 -13252.1 GPRESSURE: 2055200 432.066 -90.065 77.5882 125.471 300.022 1.41936 321.899 163.052 -1220.02 PRESSAVG: 2055200 620.835 26.3406 87.2064 26.3406 543.638 -115.618 92.8153 -112.853 -1179.94 GPRESSAVG: 2055200 620.116 25.2998 87.3105 22.9493 538.256 -122.206 89.5218 -107.131 -1177.91 ENERGY: 2055200 6391.4816 12139.9329 5031.2961 238.0234 -113624.8069 1207.6686 1.1055 0.0000 35102.3630 -53512.9358 307.5451 -88615.2988 -53323.6713 307.2248 -12421.1832 -162.6454 454020.5922 -5.1570 -6.5134 LDB: ============= START OF LOAD BALANCING ============== 18262.9 LDB: ============== END OF LOAD BALANCING =============== 18262.9 SMD 2055300 -16.2952 -4.13374 -14.5575 0 0 -214.517 PRESSURE: 2055300 -11774.4 119.831 317.394 119.831 -11543.4 -171.594 322.589 -179.473 -12780.4 GPRESSURE: 2055300 550.895 242.816 126.63 245.289 451.325 -79.0234 284.681 -19.8646 -909.66 PRESSAVG: 2055300 560.889 76.0086 238.887 76.0086 616.416 -67.7648 243.061 -69.067 -1158.82 GPRESSAVG: 2055300 563.622 78.4769 236.779 77.1461 619.163 -71.6363 255.468 -74.3757 -1159.79 ENERGY: 2055300 6379.0141 12161.6999 5083.8096 246.6384 -113502.4511 1132.0800 1.1706 0.0000 35042.2377 -53455.8009 307.0183 -88498.0386 -53280.7001 307.3350 -12032.7371 30.8534 454019.8220 6.1626 7.6640 LDB: ============= START OF LOAD BALANCING ============== 18265.2 LDB: TIME 18265.2 LOAD: AVG 1.5029 MAX 1.56594 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22062 LDB: TIME 18265.2 LOAD: AVG 1.5029 MAX 1.56594 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22062 LDB: ============== END OF LOAD BALANCING =============== 18265.2 SMD 2055400 -16.3354 -3.9541 -15.2185 0 -0 14.7484 PRESSURE: 2055400 -11265.5 -197.204 585.811 -197.204 -11467.8 -246.363 585.113 -240.941 -13083.2 GPRESSURE: 2055400 728.757 -99.7644 266.297 25.1292 645.446 -42.8389 421.468 -117.933 -1106.91 PRESSAVG: 2055400 562.148 51.4983 175.548 51.4983 697.625 -195.082 180.842 -195.4 -1199.11 GPRESSAVG: 2055400 557.126 52.3136 184.281 53.6361 696.569 -199.888 169.518 -190.618 -1203.39 ENERGY: 2055400 6353.5853 12226.5528 5047.0190 238.1487 -113507.5024 1137.3897 0.7350 0.0000 34995.9553 -53508.1166 306.6128 -88504.0719 -53325.3672 307.4957 -11938.8148 89.0989 453940.8657 20.2209 16.7696 SMD 2055500 -16.6855 -3.94231 -15.2498 0 -0 25.2774 PRESSURE: 2055500 -11191.2 -91.8522 308.971 -91.8522 -11301 -343.884 307.497 -341.571 -13559.4 GPRESSURE: 2055500 890.369 -52.74 171.052 37.7396 707.907 -297.264 238.141 -146.602 -1401.49 PRESSAVG: 2055500 558.189 -77.0038 238.425 -77.0038 638.861 -83.7822 240.424 -76.7964 -1252.41 GPRESSAVG: 2055500 568.757 -97.3617 233.371 -68.6941 646.569 -75.8038 243.863 -84.5645 -1254.87 ENERGY: 2055500 6298.8366 12173.2254 5060.5485 252.4627 -113380.2332 1144.9312 0.8628 0.0000 34912.4437 -53536.9223 305.8811 -88449.3660 -53351.6486 307.5566 -12017.1996 65.5964 454024.9967 -18.4518 -13.1818 SMD 2055600 -16.6298 -4.45408 -15.2188 0 -0 14.1751 PRESSURE: 2055600 -11805 -138.386 438.381 -138.386 -11585.9 -76.8767 437.237 -72.776 -13389 GPRESSURE: 2055600 580.081 -303.042 297.834 -186.589 595.168 24.2955 366.961 -52.7683 -1122.56 PRESSAVG: 2055600 640.32 -62.6757 159.69 -62.6757 620.559 -137.119 159.678 -135.144 -1231.54 GPRESSAVG: 2055600 634.694 -41.4356 157.586 -88.2079 624.65 -133.607 153.258 -131.508 -1224.39 ENERGY: 2055600 6433.9907 12111.6180 5056.0121 233.7540 -113683.1611 1224.3931 1.9579 0.0000 35043.2242 -53578.2111 307.0269 -88621.4352 -53393.2019 307.1385 -12259.9687 17.5646 453705.2218 9.7806 11.6505 SMD 2055700 -16.4978 -4.35632 -14.9814 0 0 -68.6363 PRESSURE: 2055700 -12012.5 -33.2928 505.455 -33.2928 -11689.9 155.512 504.247 162.425 -13469.6 GPRESSURE: 2055700 468.797 15.1122 397.637 48.0863 589.363 31.3651 338.028 -39.8103 -1266.32 PRESSAVG: 2055700 680.938 -99.0277 184.406 -99.0277 592.552 -60.4071 183.037 -56.7444 -1215.38 GPRESSAVG: 2055700 684.327 -106.671 187.04 -76.2525 583.217 -64.3489 192.035 -51.0888 -1215.83 ENERGY: 2055700 6333.9606 12226.0931 5018.4270 243.8338 -113185.1643 895.6663 1.0560 0.0000 34923.5079 -53542.6197 305.9781 -88466.1276 -53357.8802 307.0397 -12390.6882 -69.3870 454669.0120 19.3716 17.2387 SMD 2055800 -16.0709 -3.98975 -14.8996 0 0 -97.4092 PRESSURE: 2055800 -11526.2 121.662 70.2162 121.662 -11221.3 -71.8629 76.1014 -74.6038 -13059.6 GPRESSURE: 2055800 842.664 202.529 107.567 11.4118 856.002 -55.4107 65.7942 -55.3708 -892.067 PRESSAVG: 2055800 535.563 -70.1246 171.055 -70.1246 698.049 41.419 174.676 43.8625 -1334.95 GPRESSAVG: 2055800 518.887 -65.1021 180.291 -72.875 707.841 42.6016 164.723 35.8182 -1334.9 ENERGY: 2055800 6300.3559 12224.0911 4996.6852 231.5390 -113355.2526 1024.6672 1.2261 0.0000 35149.5563 -53427.1319 307.9586 -88576.6882 -53241.5602 307.6777 -11935.7260 268.8661 454957.3098 -33.7805 -36.0576 SMD 2055900 -16.5877 -3.63568 -14.9361 0 0 -85.0605 PRESSURE: 2055900 -11441 -205.3 459.889 -205.3 -11191.6 -52.1374 462.688 -61.614 -12797 GPRESSURE: 2055900 850.122 -188.964 381.252 -380.829 772.632 -31.9891 186.879 -31.1156 -673.561 PRESSAVG: 2055900 562.192 -80.0771 180.1 -80.0771 664.898 -236.145 184.283 -243.677 -1200.93 GPRESSAVG: 2055900 573.748 -83.8557 171.538 -86.9126 660.588 -237.048 189.936 -234.815 -1209.17 ENERGY: 2055900 6364.4536 12086.4965 5017.8837 223.2751 -113636.9699 1316.8935 1.6736 0.0000 35109.5628 -53516.7311 307.6082 -88626.2939 -53327.8077 308.1368 -11809.8642 316.3980 455677.6358 8.7208 8.3900 SMD 2056000 -16.3289 -3.35141 -14.9652 0 0 -75.3106 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2056000 -11834.5 -26.3444 402.952 -26.3444 -11693.9 -76.5983 408.474 -72.9522 -13335 GPRESSURE: 2056000 500.519 60.2224 205.372 45.1256 320.055 -128.927 185.063 -153.691 -1201.85 PRESSAVG: 2056000 465.242 -93.5602 214.844 -93.5602 782.979 -138.19 220.556 -138.879 -1240.67 GPRESSAVG: 2056000 463.287 -83.6998 226.525 -91.3646 781.351 -130.618 215.893 -146.482 -1233.2 TIMING: 2056000 CPU: 18273.5, 0.0228578/step Wall: 18273.5, 0.0228578/step, 33.0358 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2056000 6283.2483 12177.6561 5010.2994 243.8779 -113446.4640 1212.0586 0.7101 0.0000 34986.3886 -53532.2251 306.5290 -88518.6137 -53347.3691 307.1322 -12287.8220 -127.0935 456414.9375 2.5186 3.8119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2056000 WRITING COORDINATES TO DCD FILE AT STEP 2056000 WRITING COORDINATES TO RESTART FILE AT STEP 2056000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2056000 FINISHED WRITING RESTART VELOCITIES SMD 2056100 -16.1752 -3.30077 -14.8507 0 0 -115.453 PRESSURE: 2056100 -11976.5 224.048 353.183 224.048 -11357.8 294.496 358.898 304.175 -12661.8 GPRESSURE: 2056100 736.874 71.9407 113.723 121.083 890.087 39.3584 159.179 112.72 -584.954 PRESSAVG: 2056100 577.614 18.2828 168.809 18.2828 672.241 -120.58 171.941 -114.994 -1186.25 GPRESSAVG: 2056100 585.018 0.0391269 162.272 21.7167 677.461 -135.49 179.604 -120.066 -1184.08 ENERGY: 2056100 6308.9847 11993.0647 5082.1178 247.3010 -113558.1369 1314.1496 1.2534 0.0000 35008.1588 -53603.1068 306.7197 -88611.2656 -53418.2687 307.0622 -11998.6837 347.3357 455399.2744 21.2019 26.1324 SMD 2056200 -16.484 -3.20573 -15.1848 0 -0 0.283677 PRESSURE: 2056200 -12390.8 156.174 564.332 156.174 -11403.1 -166.866 565.419 -143.1 -13544 GPRESSURE: 2056200 191.17 43.583 491.369 107.776 533.783 -57.1183 458.008 -308.93 -1792.21 PRESSAVG: 2056200 506.295 16.8405 272.981 16.8405 654.434 -112.523 276.16 -97.0048 -1111.74 GPRESSAVG: 2056200 496.944 22.3737 277.452 15.8686 646.636 -91.3298 272.3 -86.7131 -1111.84 ENERGY: 2056200 6357.7582 12154.1127 5072.1792 240.2466 -113496.4022 1197.6331 1.6703 0.0000 34998.8193 -53473.9828 306.6379 -88472.8021 -53291.2599 307.3068 -12445.9876 -355.7539 456492.7535 16.3280 10.5816 SMD 2056300 -16.1214 -2.87819 -14.9711 0 0 -74.3134 PRESSURE: 2056300 -12100.5 108.661 329.228 108.661 -11967.4 60.8158 335.271 70.2477 -13343.6 GPRESSURE: 2056300 373.298 15.4548 295.896 5.63955 504.883 -26.7013 475.37 38.5903 -1255.18 PRESSAVG: 2056300 429.028 95.4597 257.351 95.4597 677.317 -52.5642 259.651 -35.1218 -1152.95 GPRESSAVG: 2056300 437.44 99.8375 248.516 89.607 684.993 -68.657 260.288 -33.9695 -1158.42 ENERGY: 2056300 6331.7669 12060.4579 5051.0669 254.4976 -113499.2114 1161.5503 0.9434 0.0000 35210.8223 -53428.1061 308.4953 -88638.9284 -53240.3014 307.6110 -12470.4919 -125.6659 455055.7556 -15.5367 -11.9951 SMD 2056400 -16.3272 -2.98439 -15.2956 0 -0 38.059 PRESSURE: 2056400 -11748.8 42.9503 460.239 42.9503 -11323.5 -81.2581 460.232 -70.0935 -13155.4 GPRESSURE: 2056400 623.098 48.9992 407.907 -145.341 1035.35 -96.1854 503.197 -134.509 -1287.81 PRESSAVG: 2056400 508.717 38.9554 303.647 38.9554 559.181 -62.4414 304.179 -51.0682 -1090 GPRESSAVG: 2056400 509.107 38.2439 300.626 40.8055 553.757 -61.3951 306.63 -53.1675 -1092.92 ENERGY: 2056400 6457.6444 12194.0250 5031.0390 241.7144 -113572.5777 1329.4323 0.6745 0.0000 34965.9919 -53352.0562 306.3503 -88318.0481 -53167.1125 307.6253 -12075.8711 123.5466 455881.9375 -7.3673 -10.0184 SMD 2056500 -16.5143 -3.32019 -15.7555 0 -0 197.499 PRESSURE: 2056500 -11497 273.225 336.27 273.225 -11714.8 -123.407 338.825 -109.186 -13783.8 GPRESSURE: 2056500 436.312 253.318 288.544 168.451 453.647 -30.2952 223.686 -227.043 -1621.19 PRESSAVG: 2056500 710.511 76.3945 256.772 76.3945 627.707 -19.3742 258.333 -9.65306 -1324.68 GPRESSAVG: 2056500 701.581 64.9088 266.168 76.9592 618.776 -16.1676 252.224 -11.348 -1314.31 ENERGY: 2056500 6375.3121 12104.4439 5029.5061 265.3765 -113619.3132 1343.1195 1.3067 0.0000 35019.4984 -53480.7499 306.8191 -88500.2483 -53301.4520 308.0631 -12331.8500 -243.7434 456098.8283 4.5123 2.0145 SMD 2056600 -16.6915 -3.62119 -15.5042 0 -0 109.847 PRESSURE: 2056600 -11577.4 379.406 724.182 379.406 -11681.6 -90.9386 729.132 -85.917 -13694.5 GPRESSURE: 2056600 753.232 193.332 461.555 118.826 400.545 -5.12888 338.976 -82.9579 -1534.6 PRESSAVG: 2056600 603.406 83.0081 256.675 83.0081 625.134 60.547 260.707 70.6938 -1256.35 GPRESSAVG: 2056600 607.909 91.3311 251.323 79.2412 631.096 57.2671 265.637 75.7704 -1257.18 ENERGY: 2056600 6286.4430 12185.0588 5003.5906 259.5102 -113393.9109 1241.7611 1.4577 0.0000 34935.4293 -53480.6603 306.0825 -88416.0895 -53294.5509 306.8005 -12317.8493 -126.9411 456934.0750 -9.2696 -6.0567 SMD 2056700 -16.6825 -4.0058 -15.4865 0 -0 103.338 PRESSURE: 2056700 -12248.1 -32.4507 509.15 -32.4507 -11734.6 64.9148 521.011 69.5895 -13303.2 GPRESSURE: 2056700 234.122 -104.83 444.123 -94.3251 492.853 44.7088 333.001 133.012 -1402.85 PRESSAVG: 2056700 625.824 14.8542 270.479 14.8542 609.253 -3.67596 281.453 1.81235 -1248.74 GPRESSAVG: 2056700 639.324 11.3898 258.2 30.9985 617.675 -3.02323 270.152 5.30628 -1252.84 ENERGY: 2056700 6394.2183 12089.6816 4994.9584 245.7780 -113706.8955 1439.8606 1.8189 0.0000 35133.3637 -53407.2161 307.8167 -88540.5798 -53214.0755 306.8980 -12428.6335 -225.2931 455910.3678 -4.5538 1.3858 SMD 2056800 -16.3787 -4.05458 -15.114 0 0 -26.3874 PRESSURE: 2056800 -12001 62.4718 42.563 62.4718 -11733.2 -179.426 54.2639 -178.158 -13889.7 GPRESSURE: 2056800 719.297 38.0538 0.839169 161.323 529.119 -48.6457 252.276 -181.447 -1663.86 PRESSAVG: 2056800 663.902 -36.7417 169.09 -36.7417 531.462 -58.0694 180.565 -54.2989 -1164.2 GPRESSAVG: 2056800 658.705 -30.719 186.13 -49.5138 529.125 -54.571 195.57 -59.4435 -1163.99 ENERGY: 2056800 6413.6527 12119.6495 5038.3680 265.7634 -113330.4944 1173.1190 0.8464 0.0000 34878.5610 -53440.5344 305.5843 -88319.0954 -53254.8275 308.1270 -12541.3087 -138.4801 456196.5737 10.3871 7.9483 SMD 2056900 -16.4014 -4.01845 -14.4583 0 0 -254.527 PRESSURE: 2056900 -11591.1 83.0462 270.141 83.0462 -11844.3 144.916 288.19 155.621 -13261.9 GPRESSURE: 2056900 793.448 214.665 384.716 128.761 650.08 -29.8736 425.926 -22.736 -1287.38 PRESSAVG: 2056900 684.889 51.5029 191.194 51.5029 653.303 -55.8173 207.05 -48.3192 -1316.62 GPRESSAVG: 2056900 677.219 55.8431 195.098 53.5024 655.984 -52.5742 203.11 -53.3195 -1321.93 ENERGY: 2056900 6456.3446 12127.3367 5052.2688 232.2145 -113327.5693 1161.3090 1.5219 0.0000 34926.5405 -53370.0331 306.0046 -88296.5737 -53189.5201 307.3696 -12232.4542 52.0483 455220.1733 7.1908 3.7572 SMD 2057000 -16.0642 -3.55604 -14.2185 0 0 -338.181 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2057000 -12066.5 -336.434 351.495 -336.434 -12691.6 -183.741 366.64 -173.927 -13238.5 GPRESSURE: 2057000 341.184 -167.774 237.508 -245.308 36.5654 -331.699 269.665 -211.992 -1250.27 PRESSAVG: 2057000 451.446 -52.4362 186.536 -52.4362 698.129 -120.102 201.336 -111.541 -1115.9 GPRESSAVG: 2057000 451.268 -53.6119 170.721 -42.1715 698.95 -130.36 202.205 -107.775 -1113.8 TIMING: 2057000 CPU: 18296.4, 0.0228877/step Wall: 18296.4, 0.0228877/step, 33.0728 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2057000 6368.6163 12128.6032 5037.7283 228.9548 -113148.9503 1043.3743 1.5058 0.0000 34975.1303 -53365.0374 306.4303 -88340.1677 -53181.4501 307.0621 -12665.5375 -290.8416 455282.7511 11.2253 12.1399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2057000 WRITING COORDINATES TO DCD FILE AT STEP 2057000 WRITING COORDINATES TO RESTART FILE AT STEP 2057000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2057000 FINISHED WRITING RESTART VELOCITIES SMD 2057100 -16.1434 -3.29593 -14.6543 0 0 -187.155 PRESSURE: 2057100 -11499.6 125.499 129.487 125.499 -11556.9 -91.6348 141.77 -87.2639 -13121 GPRESSURE: 2057100 756.714 91.5423 193.793 92.7239 903.778 -85.5001 48.1594 -79.8824 -1064.82 PRESSAVG: 2057100 661.632 36.0123 191.307 36.0123 609.559 -24.2501 204.89 -16.0944 -1277.78 GPRESSAVG: 2057100 659.809 30.716 200.429 30.7121 600.204 -22.9575 196.566 -22.5802 -1280.91 ENERGY: 2057100 6306.3121 12181.6733 5049.4473 238.3258 -113277.2804 1082.7988 1.6648 0.0000 35113.7182 -53303.3399 307.6446 -88417.0582 -53115.5880 307.7090 -12059.1749 198.5584 455234.9749 -2.1964 -6.9646 SMD 2057200 -15.9919 -3.33709 -14.9145 0 0 -97.0836 PRESSURE: 2057200 -11199.9 37.9142 -95.1318 37.9142 -11445.6 -196.8 -86.1607 -189.42 -13342.7 GPRESSURE: 2057200 540.592 185.572 -214.064 275.699 487.923 -87.5255 -145.429 -132.932 -1166.78 PRESSAVG: 2057200 596.2 41.4025 119.695 41.4025 576.786 -93.0579 129.899 -83.4944 -1202.94 GPRESSAVG: 2057200 593.585 46.2733 117.572 29.4868 567.181 -76.8941 130.168 -76.3978 -1194.03 ENERGY: 2057200 6346.0205 12210.3982 4990.0221 225.9820 -113334.1685 1156.7916 1.3879 0.0000 35097.2079 -53306.3584 307.4999 -88403.5663 -53121.2116 307.7135 -11996.0604 -46.0874 454702.3235 -9.9843 -11.0892 SMD 2057300 -16.0349 -3.31003 -14.9465 0 0 -86.3149 PRESSURE: 2057300 -11277.1 -96.8113 245.366 -96.8113 -11107.1 -162.708 250.308 -151.972 -13495.4 GPRESSURE: 2057300 556.735 -206.457 7.11714 55.806 579.048 75.8779 -14.2973 11.1355 -1188.67 PRESSAVG: 2057300 642.865 -80.9058 150.244 -80.9058 621.065 -74.7872 157.047 -65.356 -1259.88 GPRESSAVG: 2057300 648.758 -77.1964 148.809 -80.3892 627.679 -78.2258 150.945 -68.6129 -1262.24 ENERGY: 2057300 6427.4601 12207.6135 4994.9763 229.4972 -113624.4589 1452.8361 0.8151 0.0000 34999.5957 -53311.6650 306.6447 -88311.2608 -53130.1540 308.6551 -11959.8629 -17.6279 455209.2263 1.3511 4.7330 SMD 2057400 -16.2241 -3.29611 -15.1975 0 -0 0.527024 PRESSURE: 2057400 -11045.5 208.715 181.733 208.715 -11297.8 -122.853 188.837 -129.029 -13010.7 GPRESSURE: 2057400 1057.51 162.898 -1.60843 245.513 709.59 -51.1745 108.366 -87.4759 -747.372 PRESSAVG: 2057400 628.351 32.2329 184.54 32.2329 615.292 -170.04 190.204 -169.678 -1302.93 GPRESSAVG: 2057400 629.294 20.4487 179.772 38.7019 624.073 -175.053 199.244 -167.177 -1300.41 ENERGY: 2057400 6292.1569 12161.4187 4962.7409 251.3567 -113533.4995 1405.4921 0.7882 0.0000 35191.7634 -53267.7826 308.3283 -88459.5460 -53078.9651 307.3032 -11784.6806 339.9088 455757.5596 -19.7614 -15.6795 SMD 2057500 -16.3726 -3.59996 -14.7967 0 0 -139.059 PRESSURE: 2057500 -12120.1 -154.252 378.738 -154.252 -11725.3 -76.4387 387.069 -76.6954 -13743.9 GPRESSURE: 2057500 155.917 -160.59 278.916 -65.929 447.983 -163.528 164.084 -123.361 -1444.51 PRESSAVG: 2057500 513.257 37.7694 261.345 37.7694 664.51 -99.0237 270.725 -103.614 -1203.28 GPRESSAVG: 2057500 509.335 40.5496 264.653 28.7272 672.223 -105.336 273.746 -110.124 -1201.35 ENERGY: 2057500 6324.4532 12158.2129 4995.2028 236.8744 -113420.5349 1325.6642 1.2390 0.0000 35094.3139 -53284.5746 307.4746 -88378.8885 -53097.5332 308.1147 -12529.7825 -280.2026 455901.9371 -8.5027 -6.5988 SMD 2057600 -16.5614 -3.56217 -15.0574 0 0 -48.8596 PRESSURE: 2057600 -11619.4 209.231 763.139 209.231 -11298.4 -137.548 773.514 -128.929 -13151.7 GPRESSURE: 2057600 759.109 157.294 457.523 267.831 618.593 -100.334 630.989 -102.286 -896.521 PRESSAVG: 2057600 669.601 37.6535 115.185 37.6535 533.978 -115.82 123.704 -111.117 -1259.91 GPRESSAVG: 2057600 671.911 43.5521 118.639 37.8612 523.271 -108.767 109.352 -102.85 -1260.91 ENERGY: 2057600 6330.7201 12145.7619 4973.4940 249.5408 -113326.7305 1387.7360 1.8422 0.0000 34979.7581 -53257.8774 306.4709 -88237.6355 -53072.8162 307.7688 -12023.1288 160.3939 456373.3729 -18.7782 -21.9091 SMD 2057700 -16.5439 -3.77994 -15.3256 0 -0 43.975 PRESSURE: 2057700 -11831 88.9996 53.324 88.9996 -11255.8 -53.6031 61.0877 -39.3221 -13159.9 GPRESSURE: 2057700 781.963 23.2531 -0.958088 168.116 976.214 -193.015 123.355 -131.245 -893.234 PRESSAVG: 2057700 633.384 57.9201 238.87 57.9201 571.693 -112.256 247.497 -98.8024 -1282.43 GPRESSAVG: 2057700 629.309 55.551 243.849 73.3811 579.902 -117.834 261.54 -91.8976 -1286.55 ENERGY: 2057700 6275.6330 12081.0713 5035.4642 233.2794 -113621.5058 1573.1243 2.5281 0.0000 35052.2463 -53368.1593 307.1060 -88420.4056 -53184.4582 307.3310 -12082.1961 288.3145 454967.5796 -25.7855 -25.7799 SMD 2057800 -15.9243 -4.05234 -14.8976 0 0 -105.058 PRESSURE: 2057800 -11247.9 63.8995 404.147 63.8995 -11587.8 -6.03395 410.41 3.56786 -13478.2 GPRESSURE: 2057800 835.188 10.6935 386.404 45.0257 470.6 56.8645 400.871 -2.23922 -1253.53 PRESSAVG: 2057800 642.234 9.40229 114.965 9.40229 577.554 -164.864 121.092 -151.607 -1216.17 GPRESSAVG: 2057800 643.855 18.477 103.81 1.16637 565.541 -156.178 114.879 -168.233 -1216.26 ENERGY: 2057800 6357.2333 12110.5760 5011.4523 262.2028 -113417.1535 1259.5306 1.7191 0.0000 35060.1854 -53354.2541 307.1755 -88414.4395 -53160.6449 307.5290 -12104.6514 17.4187 456456.3132 1.2077 -2.2869 SMD 2057900 -15.8235 -3.83317 -14.7538 0 0 -155.36 PRESSURE: 2057900 -11329.4 47.8286 320.305 47.8286 -11267.1 -455.29 329.715 -447.662 -13080.4 GPRESSURE: 2057900 719.283 42.6148 47.0747 -21.4247 727.536 -364.971 254.72 -223.646 -1059.78 PRESSAVG: 2057900 720.114 39.3477 174.614 39.3477 563.858 -142.204 184.047 -131.799 -1333.77 GPRESSAVG: 2057900 715.368 36.4688 168.461 45.345 568.771 -148.146 189.835 -112.34 -1333.57 ENERGY: 2057900 6393.9166 12213.3990 4961.6319 259.1304 -113617.0939 1424.7420 1.4845 0.0000 35066.4276 -53296.3619 307.2302 -88362.7895 -53116.8116 307.7917 -11892.3118 129.0126 455839.2077 -16.5982 -16.4759 SMD 2058000 -16.2484 -3.46568 -15.1262 0 0 -26.3238 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2058000 -11181.5 -151.59 36.5887 -151.59 -11723.5 -183.142 42.3679 -175.886 -13319.8 GPRESSURE: 2058000 725.225 42.1882 11.2389 -12.2949 370.192 131.177 160.623 33.4525 -1123.1 PRESSAVG: 2058000 670.698 99.0621 183.281 99.0621 569.969 -31.8157 191.729 -20.7691 -1238.34 GPRESSAVG: 2058000 681.602 96.5353 185.684 94.6345 574.894 -35.5114 202.859 -24.8734 -1244.4 TIMING: 2058000 CPU: 18319.3, 0.0228557/step Wall: 18319.3, 0.0228557/step, 33.0202 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2058000 6365.6776 12180.0535 5035.1407 256.6710 -113334.1581 1174.1347 1.5887 0.0000 34963.1622 -53357.7297 306.3255 -88320.8918 -53170.4293 307.7571 -12074.9236 -9.2264 457116.0202 0.7766 4.0325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2058000 WRITING COORDINATES TO DCD FILE AT STEP 2058000 WRITING COORDINATES TO RESTART FILE AT STEP 2058000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2058000 FINISHED WRITING RESTART VELOCITIES SMD 2058100 -16.252 -3.92989 -14.9954 0 0 -72.1203 PRESSURE: 2058100 -11486.8 294.4 60.0523 294.4 -11390.3 75.0746 76.9082 85.8332 -13870.2 GPRESSURE: 2058100 460.616 229.787 47.9537 294.207 729.72 384.012 292.956 246.384 -1518.86 PRESSAVG: 2058100 533.441 106.135 95.8863 106.135 616.337 -70.862 108.034 -62.1202 -1242.85 GPRESSAVG: 2058100 530.036 105.928 97.8938 108.495 611.279 -60.6505 104.191 -75.798 -1232.97 ENERGY: 2058100 6271.8436 12209.8044 4988.7556 243.0899 -113423.5334 1266.2495 2.0270 0.0000 35136.3516 -53305.4118 307.8429 -88441.7634 -53116.6404 307.8997 -12249.1036 -109.5064 456796.4833 -31.0235 -30.5533 SMD 2058200 -16.3966 -4.32169 -14.6211 0 0 -202.492 PRESSURE: 2058200 -10993.3 253.432 70.0399 253.432 -11550.1 -393.851 87.8531 -385.812 -13486.4 GPRESSURE: 2058200 1226.23 161.943 166.378 154.883 956.174 -85.7542 103.638 -186.607 -1062.77 PRESSAVG: 2058200 618.076 168.551 109.523 168.551 739.686 -212.83 126.03 -201.597 -1400.76 GPRESSAVG: 2058200 618.199 168.527 112.134 158.826 738.471 -225.244 121.324 -194.101 -1393.69 ENERGY: 2058200 6314.8560 12207.4675 5028.6938 247.5344 -113583.6399 1350.5909 1.7552 0.0000 35182.4541 -53250.2880 308.2468 -88432.7421 -53057.8919 308.4612 -12009.9283 373.2125 456083.0926 -14.3314 -12.3393 SMD 2058300 -16.3461 -4.48518 -14.918 0 0 -99.7149 PRESSURE: 2058300 -11787.8 363.114 15.6122 363.114 -11832.9 -404.589 26.5189 -388.292 -13768.5 GPRESSURE: 2058300 254.185 221.379 147.38 139.438 603.992 -199.702 168.938 -168.879 -1473.07 PRESSAVG: 2058300 657.277 70.1411 41.1872 70.1411 705.813 -228.093 54.5029 -216.086 -1324.79 GPRESSAVG: 2058300 657.713 72.1593 29.5361 69.838 703.833 -224.953 57.3128 -222.246 -1336.77 ENERGY: 2058300 6340.8481 12231.4682 5013.8397 245.6199 -113565.2455 1292.4267 1.7665 0.0000 35086.8489 -53352.4274 307.4091 -88439.2764 -53171.3244 308.4001 -12463.0506 -204.9640 456884.7972 12.7658 8.2581 SMD 2058400 -16.2783 -4.45812 -15.2789 0 -0 25.3376 PRESSURE: 2058400 -11357.7 255.023 128.681 255.023 -11075.5 -440.569 133.424 -431.514 -13263.6 GPRESSURE: 2058400 623.184 263.964 170.024 157.945 1067.65 -163.772 106.56 -277.356 -1016.64 PRESSAVG: 2058400 690.517 102.585 183.742 102.585 685.308 -130.107 192.103 -114.725 -1279.6 GPRESSAVG: 2058400 686.983 94.3358 190.449 105.033 683.972 -126.248 191.541 -108.494 -1276.76 ENERGY: 2058400 6316.1250 12220.9160 5028.8545 252.8105 -113355.3580 1253.0185 1.8286 0.0000 34996.0214 -53285.7835 306.6134 -88281.8049 -53104.7924 307.3498 -11898.9317 224.7289 456474.7127 32.0760 31.3988 SMD 2058500 -16.2164 -4.3425 -15.5269 0 -0 111.148 PRESSURE: 2058500 -11970 -15.0358 128.541 -15.0358 -12166.7 -282.833 135.623 -276.982 -13361.6 GPRESSURE: 2058500 239.385 -23.2973 101.671 -69.1104 252.57 -75.8318 164.551 -0.445076 -1289.43 PRESSAVG: 2058500 667.705 26.0536 126.667 26.0536 601.369 -203.405 132.798 -197.941 -1220.05 GPRESSAVG: 2058500 666.481 35.419 129.783 26.0005 611.605 -207.157 121.778 -186.306 -1220.9 ENERGY: 2058500 6297.5909 12317.0514 5013.1901 246.2221 -113296.6222 1066.2215 2.4094 0.0000 35153.1158 -53200.8211 307.9897 -88353.9370 -53002.8458 307.7946 -12499.4147 -265.8267 457248.5355 16.3423 19.0633 SMD 2058600 -15.7583 -4.02308 -15.5632 0 -0 123.388 PRESSURE: 2058600 -11665.4 82.1843 -56.2036 82.1843 -11445.3 -104.978 -49.312 -95.4356 -13145.7 GPRESSURE: 2058600 597.518 190.557 173.895 132.433 687.071 -19.8969 224.026 -126.617 -1033.77 PRESSAVG: 2058600 530.668 118.235 77.5402 118.235 601.356 -79.3275 84.974 -73.3505 -1090 GPRESSAVG: 2058600 532.464 112.456 81.1581 114.619 596.041 -82.7968 100.599 -80.9822 -1095.14 ENERGY: 2058600 6355.1856 12085.6953 5020.2993 239.6187 -113263.2377 1132.6155 2.1020 0.0000 35193.7982 -53233.9232 308.3462 -88427.7214 -53044.5045 307.6607 -12085.4852 83.6050 457143.9120 14.0081 11.1210 SMD 2058700 -15.9947 -3.517 -15.1979 0 0 -3.86717 PRESSURE: 2058700 -11669.6 -110.709 456.071 -110.709 -11630.6 -147.603 458.767 -141.509 -13570.8 GPRESSURE: 2058700 347.145 -100.807 317.419 -259.795 440.319 -230.932 357.072 -235.168 -1535.83 PRESSAVG: 2058700 650.971 1.96391 135.43 1.96391 618.359 -131.752 140.033 -124.621 -1231.78 GPRESSAVG: 2058700 645.362 -1.6883 135.538 17.8852 616.893 -127.609 134.496 -124.482 -1231.03 ENERGY: 2058700 6297.4898 12255.6668 4959.6901 251.4365 -113017.4551 957.7629 2.0660 0.0000 35142.9201 -53150.4229 307.9004 -88293.3431 -52964.3426 307.7702 -12290.3285 -249.4553 457160.4749 12.5178 10.4095 SMD 2058800 -15.4894 -3.2341 -14.7712 0 0 -152.453 PRESSURE: 2058800 -11796.6 -107.226 30.0024 -107.226 -11995.2 101.792 32.5164 104.704 -13501.1 GPRESSURE: 2058800 487.591 -187.199 79.2258 -190.287 320.551 -83.1144 -85.2363 -63.1114 -1304.9 PRESSAVG: 2058800 489.511 22.7422 153.202 22.7422 648.767 -24.3224 154.418 -15.8448 -1219.9 GPRESSAVG: 2058800 501.507 21.9201 146.649 10.5445 644.513 -22.6394 157.773 -30.1634 -1207.31 ENERGY: 2058800 6343.2528 12108.9658 5011.7429 241.8700 -113084.9980 1047.3335 0.8049 0.0000 35166.9047 -53164.1235 308.1105 -88331.0283 -52979.2485 308.3463 -12430.9597 -165.5851 456591.2660 -27.2088 -20.4286 SMD 2058900 -15.858 -3.43285 -14.8155 0 0 -137.379 PRESSURE: 2058900 -12148.5 182.099 423.329 182.099 -11036.4 102.445 429.397 105.824 -13554.8 GPRESSURE: 2058900 190.571 -58.9674 332.097 -140.203 1100.18 -213.223 473.597 -24.9406 -1389.06 PRESSAVG: 2058900 600.798 26.4736 129.514 26.4736 683.134 -29.1991 134.541 -28.0585 -1184.3 GPRESSAVG: 2058900 597.706 25.8943 131.859 19.5029 682.088 -28.1785 129.12 -20.7919 -1192.42 ENERGY: 2058900 6307.7932 12216.7182 5045.8840 246.6000 -113150.0389 1165.8382 0.3592 0.0000 34978.0020 -53188.8442 306.4555 -88166.8463 -53001.3416 307.6824 -12246.5696 -32.7706 456876.2900 33.2108 29.1241 SMD 2059000 -15.7681 -4.16951 -15.0014 0 0 -73.1522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2059000 -11553 311.378 131.176 311.378 -11756.4 -153.727 138.145 -157.257 -13409.1 GPRESSURE: 2059000 547.809 315.519 209.968 -5.23344 309.038 -92.0055 196.045 -229.091 -1524.7 PRESSAVG: 2059000 549.951 42.2061 111.573 42.2061 591.903 -35.7322 117.289 -38.705 -1207.57 GPRESSAVG: 2059000 539.385 48.2987 119.61 47.3977 586.456 -36.3991 105.201 -26.1261 -1204.15 TIMING: 2059000 CPU: 18342.1, 0.0228447/step Wall: 18342.1, 0.0228447/step, 32.9979 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2059000 6330.7741 12332.3019 5014.8582 246.0577 -112934.4711 875.9625 1.3821 0.0000 34936.9279 -53196.2066 306.0956 -88133.1345 -53009.4882 307.8072 -12239.5114 -222.6167 457041.9958 -21.9059 -26.1039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2059000 WRITING COORDINATES TO DCD FILE AT STEP 2059000 WRITING COORDINATES TO RESTART FILE AT STEP 2059000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2059000 FINISHED WRITING RESTART VELOCITIES SMD 2059100 -16.1701 -4.85064 -14.5693 0 0 -223.614 PRESSURE: 2059100 -10999.5 280.564 -122.321 280.564 -10743.2 -217.459 -113.707 -212.557 -13016 GPRESSURE: 2059100 1105.03 118.226 -90.8615 197.514 1196.67 -77.8045 -39.5311 -270.225 -790.654 PRESSAVG: 2059100 514.354 64.1807 98.5154 64.1807 699.869 -102.026 102.608 -104.247 -1199.77 GPRESSAVG: 2059100 523.026 60.4946 99.0463 83.3653 708.537 -103.066 113.354 -107.654 -1209.62 ENERGY: 2059100 6249.0929 12240.2595 5087.5715 239.1488 -113164.2821 1014.5564 1.4795 0.0000 35211.4124 -53120.7611 308.5005 -88332.1735 -52937.2679 308.2287 -11586.2415 503.6806 456300.7809 4.8180 7.3154 SMD 2059200 -16.775 -4.28847 -14.6326 0 0 -201.981 PRESSURE: 2059200 -11245.4 7.41158 88.7867 7.41158 -11170.2 -134.26 102.08 -118.832 -13309.1 GPRESSURE: 2059200 659.887 120.786 26.7226 -142.513 506.59 -99.7443 68.9648 -20.5131 -1252.35 PRESSAVG: 2059200 643.204 43.8662 189.908 43.8662 690.156 -50.4304 202.048 -39.8554 -1329.88 GPRESSAVG: 2059200 642.796 48.9087 180.036 24.7562 684.69 -47.0077 198.306 -45.8933 -1319.74 ENERGY: 2059200 6316.2600 12200.2578 5003.5476 253.0723 -113327.0953 1326.8230 2.4940 0.0000 35056.9719 -53167.6687 307.1474 -88224.6407 -52980.6625 307.5693 -11908.2121 -28.6251 457352.5444 1.1588 2.5834 LDB: ============= START OF LOAD BALANCING ============== 18354.3 LDB: ============== END OF LOAD BALANCING =============== 18354.3 SMD 2059300 -16.7113 -3.97224 -14.7192 0 0 -172.227 PRESSURE: 2059300 -11621.7 176.596 151.98 176.596 -11059.5 -301.045 159.75 -294.209 -13368.3 GPRESSURE: 2059300 593.536 35.4334 208.035 101.502 817.225 -211.685 82.5606 -184.964 -1171.31 PRESSAVG: 2059300 651.826 -66.7235 194.615 -66.7235 648.516 -72.7466 205.038 -57.7779 -1306.84 GPRESSAVG: 2059300 653.24 -61.9655 201.808 -70.8571 651.357 -66.9731 209.427 -56.1469 -1308.5 ENERGY: 2059300 6346.9396 12212.4594 4974.6189 259.1532 -113588.0750 1269.2373 1.9902 0.0000 35303.8152 -53219.8612 309.3101 -88523.6764 -53037.9194 307.9800 -12016.5157 79.8176 456116.7137 -2.1648 -1.3007 LDB: ============= START OF LOAD BALANCING ============== 18356.6 LDB: TIME 18356.6 LOAD: AVG 1.50922 MAX 1.55455 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2271 LDB: TIME 18356.6 LOAD: AVG 1.50922 MAX 1.55455 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2271 LDB: ============== END OF LOAD BALANCING =============== 18356.6 SMD 2059400 -16.2559 -3.58007 -15.0564 0 0 -55.4286 PRESSURE: 2059400 -11773 -149.947 239.659 -149.947 -11306.8 77.377 242.235 86.679 -13192.1 GPRESSURE: 2059400 517.074 -202.616 215.478 -207.539 615.707 172.679 140.529 88.6103 -1172.62 PRESSAVG: 2059400 541.199 -13.3276 190.568 -13.3276 710.64 -95.3332 197.764 -85.0118 -1165.77 GPRESSAVG: 2059400 543.449 -16.1048 183.164 -8.61022 723.904 -112.911 192.832 -84.1597 -1168.3 ENERGY: 2059400 6314.8182 12116.8722 5015.5549 233.7412 -113547.5876 1320.3070 2.3220 0.0000 35265.8078 -53278.1643 308.9771 -88543.9721 -53092.9673 308.5913 -12090.6476 -13.2803 455706.8627 28.6883 33.0189 SMD 2059500 -15.769 -3.68135 -15.5123 0 -0 102.582 PRESSURE: 2059500 -12192.3 -139.79 434.353 -139.79 -11422.4 122.236 437.735 147.683 -13892.1 GPRESSURE: 2059500 -19.5811 -49.1919 122.801 -246.465 541.042 74.5805 262.437 86.3795 -1634.75 PRESSAVG: 2059500 564.954 -49.4581 286.114 -49.4581 701.828 -44.7768 290.863 -29.9557 -1266.42 GPRESSAVG: 2059500 569.169 -46.362 281.85 -44.4757 691.22 -43.1768 284.872 -32.0071 -1266.68 ENERGY: 2059500 6235.8904 12165.4428 5003.6880 244.1486 -113520.9236 1266.1023 2.4824 0.0000 35384.2615 -53218.9076 310.0149 -88603.1691 -53024.1155 309.3074 -12502.2771 -371.0974 456200.2858 0.1195 -2.0978 SMD 2059600 -16.2529 -4.5981 -15.0993 0 0 -41.2384 PRESSURE: 2059600 -11659.1 -86.8558 415.17 -86.8558 -11768.4 -450.615 413.185 -431.116 -13800.6 GPRESSURE: 2059600 618.907 -37.7182 234.215 -65.4568 775.208 -317.803 155.696 -106.448 -1248.03 PRESSAVG: 2059600 528.732 0.339904 205.852 0.339904 793.379 -85.8767 205.864 -62.8811 -1344.12 GPRESSAVG: 2059600 519.884 -2.17906 218.636 8.33697 798.461 -79.0945 211.095 -63.7213 -1332.92 ENERGY: 2059600 6280.1481 12156.7900 5001.0216 247.9307 -113623.7281 1457.6763 1.7944 0.0000 35197.0828 -53281.2842 308.3749 -88478.3670 -53096.8574 308.3929 -12409.3404 48.6958 455770.4178 -7.3347 -4.8565 SMD 2059700 -16.7016 -5.11878 -15.0269 0 0 -66.7285 PRESSURE: 2059700 -11000.3 25.8653 -100.074 25.8653 -12136.9 -121.962 -96.5273 -104.111 -13803.8 GPRESSURE: 2059700 888.647 78.1523 -190.414 -65.3192 575.727 -0.573447 -24.1206 167.95 -1494.56 PRESSAVG: 2059700 612.817 -35.9377 89.7672 -35.9377 705.785 -193.099 91.1419 -171.77 -1333.45 GPRESSAVG: 2059700 610.568 -36.8983 81.7629 -45.1991 715.75 -197.873 96.6847 -163.084 -1342.54 ENERGY: 2059700 6340.9579 12038.2169 4979.6613 248.6114 -113703.9622 1390.9151 1.3446 0.0000 35410.5833 -53293.6717 310.2455 -88704.2550 -53110.4469 308.6039 -12313.6564 -10.0628 455043.4255 -4.9482 -5.4077 SMD 2059800 -17.4985 -4.96295 -14.9874 0 0 -80.8033 PRESSURE: 2059800 -11483.4 -84.4791 121.141 -84.4791 -11218.9 120.603 130.88 139.536 -13734.8 GPRESSURE: 2059800 349.166 -117.865 67.2774 123.376 1120.06 90.4482 -23.1672 5.27852 -1550.99 PRESSAVG: 2059800 728.006 -65.1142 79.9369 -65.1142 700.603 -59.1758 88.3209 -40.8803 -1399.39 GPRESSAVG: 2059800 723.879 -63.7152 82.6108 -61.0414 694.876 -64.1824 94.6207 -51.273 -1403.12 ENERGY: 2059800 6419.0283 12263.2391 5007.4343 232.2159 -113273.7234 1165.8587 1.8366 0.0000 34977.2705 -53206.8400 306.4491 -88184.1105 -53023.5276 309.0413 -12145.6873 -27.2550 455829.3354 9.7407 5.2118 SMD 2059900 -17.4049 -5.00099 -15.0014 0 0 -76.2941 PRESSURE: 2059900 -11401.9 -365.387 -104.679 -365.387 -11764.3 -283.925 -94.6927 -276.028 -13697.9 GPRESSURE: 2059900 811.899 -271.505 102.596 -146.198 602.885 -310.322 -131.775 -259.988 -1489.74 PRESSAVG: 2059900 666.816 -103.96 111.362 -103.96 611.99 -110.357 121.071 -99.3212 -1301.92 GPRESSAVG: 2059900 675.563 -106.223 116.223 -103.139 616.396 -109.42 115.186 -89.4318 -1302.18 ENERGY: 2059900 6328.7344 12247.0552 5056.2238 239.5692 -113467.9527 1244.6429 1.2670 0.0000 35045.7238 -53304.7364 307.0488 -88350.4602 -53117.8370 307.4079 -12288.0287 -24.9852 455536.2565 -7.7047 -3.4071 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2060000 -17.4325 -4.92345 -15.1185 0 0 -35.9585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2060000 WRITING COORDINATES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2060000 -11482 -78.1266 236.141 -78.1266 -12088.7 -115.705 248.118 -108.131 -14155.8 GPRESSURE: 2060000 528.417 -134.463 92.973 132.43 522.924 -244.794 146.385 -247.816 -1574.93 PRESSAVG: 2060000 652.728 -125.412 7.73759 -125.412 734.436 -154.23 20.6604 -147.104 -1314.35 GPRESSAVG: 2060000 656.232 -116.296 2.43993 -133.478 727.377 -145.095 25.0426 -152.824 -1314.31 TIMING: 2060000 CPU: 18365, 0.0228986/step Wall: 18365, 0.0228986/step, 33.0694 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060000 6362.9355 12149.9717 5016.2937 233.8168 -113319.2153 1209.9076 1.5283 0.0000 35076.5145 -53268.2472 307.3186 -88344.7617 -53080.8954 307.5102 -12575.4876 -174.5296 455448.8626 24.2710 23.1009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2060000 WRITING VELOCITIES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART VELOCITIES SMD 2060100 -17.0458 -4.42548 -15.3653 0 -0 49.4402 PRESSURE: 2060100 -11385.8 -475.786 160.237 -475.786 -11694 293.539 166.993 302.248 -13732.9 GPRESSURE: 2060100 771.424 -281.173 14.8867 -279.634 771.999 15.9393 8.05952 -140.304 -1387.04 PRESSAVG: 2060100 564.625 -106.435 34.2124 -106.435 727.18 -106.458 43.426 -95.6753 -1341.86 GPRESSAVG: 2060100 558.417 -117.282 41.9505 -96.5928 730.329 -101.278 26.7426 -101.403 -1337.6 ENERGY: 2060100 6307.0907 12255.8629 4945.9583 242.1828 -113250.0112 1083.6229 1.2338 0.0000 35197.9286 -53216.1312 308.3824 -88414.0598 -53033.7314 308.4239 -12270.8758 52.1292 455145.9478 -16.6863 -16.2849 SMD 2060200 -16.5923 -4.05908 -15.1096 0 0 -39.7331 PRESSURE: 2060200 -12140.5 -345.073 284.379 -345.073 -11247.7 -48.7048 293.577 -31.2018 -13281.8 GPRESSURE: 2060200 463.526 167.971 193.099 26.2617 1057.77 -179.259 123.75 -61.1212 -1131.15 PRESSAVG: 2060200 658.468 -26.9501 55.4305 -26.9501 663.272 -120.069 66.2706 -110.06 -1298.77 GPRESSAVG: 2060200 662.424 -23.966 52.5208 -25.3413 660.734 -124.763 66.7039 -109.866 -1303.02 ENERGY: 2060200 6264.4717 12319.7963 5074.3937 257.9374 -113651.7022 1362.0651 1.7026 0.0000 35165.1031 -53206.2322 308.0948 -88371.3353 -53009.0835 308.0659 -12223.3312 130.0489 455757.1810 7.6563 6.7116 SMD 2060300 -16.3842 -3.74919 -15.151 0 0 -25.6986 PRESSURE: 2060300 -11659.2 64.3804 533.335 64.3804 -11403.9 -295.205 544.084 -284.866 -13860.5 GPRESSURE: 2060300 725.424 163.777 284.318 158.228 674.32 -337.132 227.466 -259.658 -1508.52 PRESSAVG: 2060300 483.137 89.7083 159.406 89.7083 720.648 -49.839 169.131 -35.8793 -1272.35 GPRESSAVG: 2060300 477.172 92.1526 150.89 82.801 713.181 -57.0993 188.961 -19.9213 -1275.19 ENERGY: 2060300 6311.7927 12154.4037 5000.7061 243.8215 -113003.4198 1065.0760 0.7710 0.0000 35004.3931 -53222.4557 306.6867 -88226.8487 -53035.7657 308.2519 -12307.8786 -36.2584 456365.9689 -22.8559 -28.2799 SMD 2060400 -16.3068 -3.77032 -14.9756 0 0 -86.9782 PRESSURE: 2060400 -11631.8 303.812 -43.9585 303.812 -10960.8 -332.935 -38.8965 -324.127 -13510.1 GPRESSURE: 2060400 438.418 150.963 -171.84 102.979 910.248 -297.513 -86.8797 -250.14 -1354.28 PRESSAVG: 2060400 552.236 44.4985 95.2269 44.4985 752.548 -87.9361 105.575 -78.6449 -1252.43 GPRESSAVG: 2060400 553.532 32.8936 108.927 36.5505 753.732 -71.5447 95.6952 -85.6086 -1250.14 ENERGY: 2060400 6435.4204 12130.2788 5018.1599 232.4501 -113334.8200 1199.1935 0.6949 0.0000 35086.8945 -53231.7279 307.4095 -88318.6225 -53050.9500 308.7430 -12034.2236 -1.8719 456373.7098 17.4519 19.0420 SMD 2060500 -16.179 -3.64441 -14.9816 0 0 -85.2593 PRESSURE: 2060500 -11769.7 -89.7453 557.722 -89.7453 -11441.2 188.882 570.335 194.819 -13092.3 GPRESSURE: 2060500 570.226 -129.173 339.032 -79.5059 409.352 226.965 223.299 118.357 -1141.28 PRESSAVG: 2060500 598.758 31.9383 65.8483 31.9383 673.095 31.6086 73.6723 38.7064 -1336.29 GPRESSAVG: 2060500 598.261 33.8992 55.7802 35.4278 675.169 24.3336 75.1723 39.4447 -1342.11 ENERGY: 2060500 6364.1197 12167.0924 5024.6640 238.3926 -113290.6919 1313.5361 1.0974 0.0000 34971.4470 -53210.3427 306.3981 -88181.7897 -53027.6624 308.2844 -12101.0657 -53.8996 457504.1707 -21.4775 -22.8934 SMD 2060600 -16.6691 -3.69592 -15.6258 0 -0 138.204 PRESSURE: 2060600 -11681.9 -180.266 446.675 -180.266 -11042.9 1.56015 462.922 11.4527 -12789 GPRESSURE: 2060600 848.296 -240.241 292.18 -80.4202 703.608 97.6179 371.582 157.62 -842.592 PRESSAVG: 2060600 578.199 28.2345 77.3018 28.2345 645.606 -31.3708 94.352 -23.9154 -1264.87 GPRESSAVG: 2060600 578.267 37.1973 89.309 35.8812 646.663 -38.3088 87.842 -23.8648 -1259.48 ENERGY: 2060600 6331.7626 12127.2134 4984.2946 254.7891 -113359.5523 1309.7665 2.0662 0.0000 35210.4573 -53139.2026 308.4921 -88349.6599 -52951.2743 307.8434 -11837.9419 236.4372 457334.9035 -13.6875 -11.5153 SMD 2060700 -16.824 -3.55672 -14.9557 0 0 -94.9573 PRESSURE: 2060700 -11992.5 238.577 150.358 238.577 -11229.4 -246.381 162.969 -246.245 -13294.6 GPRESSURE: 2060700 471.61 147.649 196.146 23.2427 548.894 -76.5465 179.129 -3.0241 -1479.87 PRESSAVG: 2060700 584.468 -67.936 78.4809 -67.936 504.506 48.9541 93.3166 55.7426 -1220.44 GPRESSAVG: 2060700 585.674 -67.1606 80.5452 -73.2335 511.129 49.4794 106.471 54.8637 -1220.29 ENERGY: 2060700 6370.9279 12205.5247 4957.1501 231.8992 -113260.4690 1097.6948 1.2917 0.0000 35341.3842 -53054.5963 309.6392 -88395.9805 -52873.5611 309.2538 -12172.1750 -153.1207 455766.6589 -43.8216 -41.1621 SMD 2060800 -16.5804 -3.31228 -14.8639 0 0 -127.191 PRESSURE: 2060800 -11616 -84.427 380.479 -84.427 -11678.4 -35.063 390.831 -39.6643 -13737.6 GPRESSURE: 2060800 799.434 -10.523 264.123 -154.413 381.718 69.214 406.079 -1.9798 -1684.69 PRESSAVG: 2060800 626.421 -103.174 133.589 -103.174 597.799 -10.4864 143.968 -12.3409 -1206.5 GPRESSAVG: 2060800 621.715 -107.806 123.641 -108.902 602.09 -11.2085 133.609 -15.3018 -1208.19 ENERGY: 2060800 6331.3957 12134.6787 4996.1529 257.6157 -113190.6978 1185.2249 1.4634 0.0000 35228.5412 -53055.6252 308.6506 -88284.1665 -52855.4337 308.4761 -12343.9824 -167.8464 457131.7979 5.9070 5.2062 SMD 2060900 -16.2353 -3.69754 -15.1181 0 0 -39.2216 PRESSURE: 2060900 -11639 52.9979 254.014 52.9979 -12117.4 -444.482 264.243 -450.177 -13504.3 GPRESSURE: 2060900 579.595 146.821 176.746 61.5645 -49.1516 -204.85 273.276 -302.034 -1383.68 PRESSAVG: 2060900 680.359 30.6077 119.231 30.6077 570.663 -87.0568 129.097 -93.4348 -1204.34 GPRESSAVG: 2060900 689.346 39.7303 124.1 40.0959 562.184 -86.864 118.692 -98.5202 -1202.37 ENERGY: 2060900 6401.2435 12243.5147 5062.3110 246.6710 -113308.6974 1142.9771 1.1531 0.0000 35150.9640 -53059.8630 307.9709 -88210.8270 -52877.9786 308.6008 -12420.2433 -284.4111 456705.5070 15.5602 16.3855 SMD 2061000 -16.4679 -4.05626 -15.2113 0 0 -7.18843 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2061000 WRITING COORDINATES TO RESTART FILE AT STEP 2061000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2061000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2061000 -11415.7 -139.754 167.673 -139.754 -11761.3 -223.217 172.899 -224.907 -13687.9 GPRESSURE: 2061000 654.252 128.462 326.201 26.4263 524.86 59.3686 253.75 -12.4146 -1583.32 PRESSAVG: 2061000 575.422 -67.9473 149.984 -67.9473 529.51 -19.8195 158.148 -27.4424 -1119.85 GPRESSAVG: 2061000 566.808 -70.5365 142.58 -64.7209 527.29 -22.2356 168.293 -20.3552 -1118.53 TIMING: 2061000 CPU: 18388, 0.0229172/step Wall: 18388, 0.0229172/step, 33.0899 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2061000 6338.4884 12192.5078 5022.1163 254.9318 -113355.6272 1211.1253 1.1099 0.0000 35288.7778 -53046.5699 309.1783 -88335.3477 -52855.1698 308.9666 -12288.2881 -134.7358 456806.5420 -4.9744 -8.1427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2061000 SMD 2061100 -16.8657 -3.84048 -14.7682 0 0 -161.465 PRESSURE: 2061100 -11378.7 -335.67 341.439 -335.67 -11063.7 -166.728 346.696 -163.986 -13029.9 GPRESSURE: 2061100 963.226 -80.0835 314.053 -49.0356 989.624 -122.959 255.798 -228.219 -806.576 PRESSAVG: 2061100 615.618 69.5105 185.241 69.5105 559.97 -23.8369 188.729 -20.6516 -1192.92 GPRESSAVG: 2061100 623.861 66.9569 191.01 55.3271 562.418 -26.7528 185.473 -22.3753 -1196.87 ENERGY: 2061100 6427.2315 12143.5219 5050.2709 250.9401 -113234.3314 1266.2707 0.9673 0.0000 35137.4047 -52957.7242 307.8521 -88095.1288 -52774.2519 309.4983 -11824.0784 382.0911 456145.1693 -5.7781 -3.5310 SMD 2061200 -16.5284 -3.83557 -14.7971 0 0 -151.772 PRESSURE: 2061200 -11669.2 -443.067 252.747 -443.067 -11498.3 -129.036 261.351 -127.849 -13969.9 GPRESSURE: 2061200 402.318 -314.347 14.2033 -208.01 429.394 -250.429 -14.4911 -315.957 -1879.62 PRESSAVG: 2061200 684.585 -80.7574 193.328 -80.7574 634.168 -52.5494 198.228 -49.0231 -1337.5 GPRESSAVG: 2061200 690.684 -78.1574 186.229 -80.802 627.151 -44.1914 196.552 -47.7939 -1331.93 ENERGY: 2061200 6412.2807 12197.2239 5011.7326 238.0741 -113204.1005 1137.2926 0.8248 0.0000 35251.0011 -52955.6708 308.8473 -88206.6719 -52765.4967 309.0990 -12379.1492 -349.3032 457221.4902 -6.2486 -4.6965 SMD 2061300 -16.1741 -3.72965 -14.6864 0 0 -190.585 PRESSURE: 2061300 -11537.5 -36.4977 72.7684 -36.4977 -10944.3 -40.0216 77.4366 -41.9904 -12492.2 GPRESSURE: 2061300 624.881 -105.308 -32.3464 133.143 965.659 51.871 -138.996 9.58562 -481.218 PRESSAVG: 2061300 521.933 -19.7669 29.4361 -19.7669 561.22 109.561 36.0725 108.285 -1107.71 GPRESSAVG: 2061300 516.646 -33.7911 24.728 -11.3959 559.301 103.913 48.5375 107.029 -1105.72 ENERGY: 2061300 6293.8268 12255.6030 5070.7328 255.3410 -113374.4972 1395.4577 0.8887 0.0000 35275.4118 -52827.2354 309.0612 -88102.6472 -52652.7509 309.6037 -11657.9650 369.7744 455953.2652 -8.1845 -9.9229 SMD 2061400 -16.1854 -3.73556 -14.9828 0 0 -87.9546 PRESSURE: 2061400 -11740.7 44.376 362.691 44.376 -11385.2 91.7638 367.088 109.346 -13316.7 GPRESSURE: 2061400 454.915 -8.66424 75.9734 241.627 638.154 45.2765 231.719 136.819 -1308.92 PRESSAVG: 2061400 589.832 -10.9025 194.979 -10.9025 523.049 72.9509 201.157 80.6433 -1220.36 GPRESSAVG: 2061400 592.8 -15.8973 200.55 -13.9808 537.306 69.4304 190.973 88.8378 -1221.33 ENERGY: 2061400 6323.1794 12127.9864 5051.2426 259.2931 -113253.1528 1244.7010 2.8358 0.0000 35269.6885 -52974.2259 309.0111 -88243.9144 -52781.2313 309.3563 -12147.4925 -71.9517 456835.1169 -35.8272 -30.4078 SMD 2061500 -16.4719 -3.85828 -14.8047 0 0 -150.164 PRESSURE: 2061500 -11599.3 151.985 528.439 151.985 -11667 100.501 538.194 109.835 -13701 GPRESSURE: 2061500 522.234 53.9883 101.672 106.05 616.585 -80.9273 37.5039 -178.446 -1593.24 PRESSAVG: 2061500 671.412 18.9394 157.692 18.9394 592.217 43.6887 162.96 56.5041 -1274.2 GPRESSAVG: 2061500 672.323 26.2971 158.027 21.259 586.672 46.6615 176.973 45.1191 -1274.85 ENERGY: 2061500 6322.5731 12065.3911 4969.3920 252.0542 -113174.5693 1356.7757 1.7371 0.0000 35306.5311 -52900.1149 309.3339 -88206.6460 -52708.3924 308.5620 -12322.4321 -151.4742 457690.4677 -3.5238 -5.2863 SMD 2061600 -16.5049 -4.09383 -15.1864 0 0 -17.9246 PRESSURE: 2061600 -11686.9 -162.171 738.893 -162.171 -11881.1 -24.8915 739.402 -13.0497 -13485 GPRESSURE: 2061600 689.944 -267.248 319.32 -408.655 540.595 -13.1183 189.361 -104.816 -1319.74 PRESSAVG: 2061600 669.444 -36.243 42.0221 -36.243 619.849 20.1882 44.8391 30.1891 -1219.48 GPRESSAVG: 2061600 672.322 -19.4282 50.0671 -32.0326 622.944 25.1579 34.7713 36.8335 -1224.85 ENERGY: 2061600 6396.3679 12180.6641 5001.6869 260.1760 -112936.2813 1039.1187 0.8346 0.0000 35286.4821 -52770.9509 309.1582 -88057.4330 -52585.6680 308.5698 -12350.9950 -29.7331 457949.8177 23.2699 23.4715 SMD 2061700 -16.4505 -4.28291 -15.171 0 0 -23.618 PRESSURE: 2061700 -11514.1 190.532 471.11 190.532 -12152.8 -140.677 476.495 -128.772 -13261.7 GPRESSURE: 2061700 859.704 316.495 400.6 104.372 501.742 16.7272 228.845 -37.5559 -1182.08 PRESSAVG: 2061700 650.876 53.7701 212.376 53.7701 496.929 -44.6857 215.519 -31.4369 -1128.41 GPRESSAVG: 2061700 642.886 50.8679 209.656 57.8632 495.844 -47.1563 209.229 -37.6921 -1127.5 ENERGY: 2061700 6329.4320 12295.3946 5047.5036 228.3326 -113154.1440 1298.9094 1.0855 0.0000 35086.8364 -52866.6499 307.4090 -87953.4863 -52685.5061 309.3365 -12309.5207 59.7878 457400.3668 6.4647 3.7448 SMD 2061800 -16.0219 -4.29943 -14.9524 0 0 -99.9215 PRESSURE: 2061800 -11555.6 410.756 -376.89 410.756 -11865.3 62.9622 -375.041 79.3153 -13479.3 GPRESSURE: 2061800 610.504 364.98 -163.637 327.117 435.122 217.178 -82.9894 138.068 -1368.83 PRESSAVG: 2061800 639.738 181.574 139.272 181.574 492.592 19.5332 141.829 33.3296 -1089.99 GPRESSAVG: 2061800 629.142 185.982 140.645 173.207 501.601 17.8806 155.651 31.467 -1092.41 ENERGY: 2061800 6254.1315 12277.0444 4991.9926 237.0538 -113207.0326 1173.9070 1.5925 0.0000 35346.6037 -52924.7072 309.6850 -88271.3108 -52733.9425 308.7539 -12300.0558 -107.7360 457032.6513 14.1136 12.7768 SMD 2061900 -16.4897 -3.96634 -14.6326 0 0 -211.372 PRESSURE: 2061900 -11405.5 74.9756 -188.192 74.9756 -11223.1 -160.154 -179.309 -146.731 -12750.3 GPRESSURE: 2061900 936.323 125.551 50.9655 -93.254 1131.2 -72.2799 -116.964 -94.9949 -582.52 PRESSAVG: 2061900 642.443 180.161 139.601 180.161 552.505 36.206 146.898 52.6435 -1190.67 GPRESSAVG: 2061900 649.444 163.196 133.304 183.166 539.664 37.3044 157.08 51.7415 -1187.82 ENERGY: 2061900 6335.4015 12272.1927 5027.0056 241.3198 -113653.5430 1678.7820 1.1905 0.0000 35139.8000 -52957.8508 307.8731 -88097.6508 -52777.4008 309.3216 -11792.9947 495.0010 455729.4879 1.4274 0.4307 SMD 2062000 -16.6445 -3.55413 -14.9566 0 0 -99.1416 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2062000 -11023.6 -192.882 -74.9073 -192.882 -11749.2 -52.3127 -69.5031 -35.2464 -13185.4 GPRESSURE: 2062000 866.871 186.649 -144.163 212.613 514.005 12.8973 -130.118 -148.973 -1119.65 PRESSAVG: 2062000 706.669 101.538 91.1566 101.538 470.019 -51.7528 96.1635 -39.056 -1128.51 GPRESSAVG: 2062000 700.354 110.704 94.2223 102.905 478.911 -51.8523 76.7187 -37.5474 -1124.95 TIMING: 2062000 CPU: 18410.8, 0.0228938/step Wall: 18410.8, 0.0228938/step, 33.0497 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2062000 6324.5417 12152.7920 5056.5888 234.3595 -113148.0581 1237.8899 1.1414 0.0000 35213.6693 -52927.0755 308.5203 -88140.7449 -52739.8543 308.4605 -11986.0872 87.0737 456803.7911 16.0588 18.1065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2062000 WRITING COORDINATES TO DCD FILE AT STEP 2062000 WRITING COORDINATES TO RESTART FILE AT STEP 2062000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2062000 FINISHED WRITING RESTART VELOCITIES SMD 2062100 -16.2989 -3.43346 -15.3697 0 -0 44.0102 PRESSURE: 2062100 -11314.6 -130.851 135.381 -130.851 -12237.4 79.4895 131.136 95.6954 -12903.5 GPRESSURE: 2062100 544.694 31.9596 -17.1423 -78.9849 66.9072 7.79389 178.259 77.2819 -926.792 PRESSAVG: 2062100 666.004 92.8484 76.5455 92.8484 447.448 -87.9764 76.2743 -73.4538 -1137.98 GPRESSAVG: 2062100 674.098 102.442 73.0742 79.9798 444.923 -96.2096 82.201 -68.3854 -1137.73 ENERGY: 2062100 6296.2926 12200.3075 5076.8843 246.5974 -113308.2785 1276.3259 1.3607 0.0000 35328.1584 -52882.3516 309.5234 -88210.5100 -52695.2474 309.1851 -12151.8290 -105.0635 456742.9611 -8.1748 -6.2362 SMD 2062200 -16.4065 -3.70786 -14.968 0 0 -95.8952 PRESSURE: 2062200 -11300.3 22.149 365.78 22.149 -12173 233.274 372.485 254.148 -13456.8 GPRESSURE: 2062200 1031.65 9.74912 294.81 80.1374 431.458 9.6235 90.3632 75.8349 -1074.74 PRESSAVG: 2062200 732.558 85.4506 123.652 85.4506 410.525 -107.945 126.169 -87.4658 -1088.54 GPRESSAVG: 2062200 737.402 70.4809 128.389 81.5769 411.441 -104.926 120.994 -89.8889 -1093.05 ENERGY: 2062200 6400.8665 12214.8187 4977.1053 255.8291 -113304.1146 1279.4040 2.3169 0.0000 35351.9803 -52821.7938 309.7321 -88173.7741 -52634.5690 309.0079 -12310.0152 129.4564 456499.1585 18.1810 18.5993 SMD 2062300 -16.3472 -3.41135 -14.6483 0 0 -207.279 PRESSURE: 2062300 -11986.8 -37.7494 148.873 -37.7494 -12219.8 -272.126 151.263 -255.797 -13651.7 GPRESSURE: 2062300 320.794 59.3979 38.7037 15.0409 313.852 -55.8742 55.2668 -184.495 -1474.78 PRESSAVG: 2062300 627.511 45.7963 254.358 45.7963 522.829 -44.2843 257.803 -23.3015 -1170.98 GPRESSAVG: 2062300 626.343 42.8999 251.673 56.1589 516.267 -46.5803 262.255 -18.7718 -1177.19 ENERGY: 2062300 6382.2087 12194.2014 5014.7482 254.1833 -113162.6048 1128.2573 2.0387 0.0000 35448.0676 -52738.8997 310.5739 -88186.9673 -52552.0585 309.6871 -12619.4409 -280.0444 456411.3343 -6.8794 -11.5276 SMD 2062400 -16.0867 -3.35949 -14.5146 0 0 -254.07 PRESSURE: 2062400 -11468.1 -91.3221 374.458 -91.3221 -11494.8 -49.7848 388.358 -40.2964 -13249 GPRESSURE: 2062400 643.571 111.485 170.399 210.58 735.885 -85.8058 368.201 -63.4438 -1136.68 PRESSAVG: 2062400 591.08 76.5699 212.922 76.5699 423.034 -83.4398 223.321 -70.9366 -1145.28 GPRESSAVG: 2062400 589.571 80.9488 202.105 78.5235 420.083 -77.5251 223.692 -69.4119 -1146.31 ENERGY: 2062400 6364.9235 12209.5835 5017.4932 242.7668 -112907.9897 1112.2520 0.7470 0.0000 35254.4745 -52705.7492 308.8778 -87960.2237 -52519.8163 309.9298 -12070.6182 80.9256 456759.6625 -43.7210 -45.5530 SMD 2062500 -16.3431 -3.57101 -14.6151 0 0 -219.508 PRESSURE: 2062500 -11334.5 335.345 229.045 335.345 -11945 330.493 238.94 337.97 -13538.5 GPRESSURE: 2062500 693.378 307.884 115.547 275.123 168.517 184.723 163.65 212.918 -1467.5 PRESSAVG: 2062500 612.925 18.5974 207.829 18.5974 549.039 1.37442 220.129 8.25951 -1154.91 GPRESSAVG: 2062500 615.304 14.0814 224.208 24.4627 551.497 1.14961 212.261 2.35931 -1143.13 ENERGY: 2062500 6340.6369 12242.6942 4999.5973 268.1276 -113268.9745 1279.0500 0.9851 0.0000 35474.3819 -52663.5015 310.8045 -88137.8834 -52476.5281 310.1752 -12272.6893 -201.8681 456606.9287 2.3510 7.8904 SMD 2062600 -16.0823 -3.56501 -15.0601 0 0 -65.2674 PRESSURE: 2062600 -11523.8 -124.436 481.252 -124.436 -10974.7 -8.42439 487.407 -0.448515 -13262.5 GPRESSURE: 2062600 834.775 -101.097 437.432 -36.2167 940.062 -111.228 381.145 -94.3686 -1132.27 PRESSAVG: 2062600 631.37 0.741016 219.807 0.741016 586.336 33.1605 227.456 41.1136 -1177.72 GPRESSAVG: 2062600 627.57 7.41686 211.973 -19.8957 595.217 34.2993 233.763 44.5557 -1184.38 ENERGY: 2062600 6488.5639 12153.3317 5039.9749 262.7309 -113156.9814 1269.0017 0.8460 0.0000 35275.7031 -52666.8290 309.0638 -87942.5321 -52481.1149 310.1860 -11920.3322 214.1879 455838.3967 13.3271 12.8032 SMD 2062700 -16.1736 -4.22177 -15.1244 0 0 -43.2767 PRESSURE: 2062700 -11619.8 10.0756 366.936 10.0756 -11937.2 -7.81823 377.933 1.50073 -12638.1 GPRESSURE: 2062700 589.567 -96.4444 167.413 203.159 349.478 -108.466 75.7464 -92.9351 -830.121 PRESSAVG: 2062700 664.9 -7.22363 189.419 -7.22363 562.789 -45.1476 199.876 -35.207 -1213.75 GPRESSAVG: 2062700 667.116 -10.0571 179.744 0.024563 562.46 -48.5435 197.131 -40.0226 -1213.03 ENERGY: 2062700 6346.7677 12184.1006 5071.0770 241.0792 -113171.2065 1351.4039 1.1748 0.0000 35197.1782 -52778.4250 308.3758 -87975.6032 -52595.7463 309.6601 -12065.0146 36.3076 457589.6397 4.6450 5.5162 SMD 2062800 -16.8953 -4.95021 -14.8709 0 0 -131.699 PRESSURE: 2062800 -11615.1 -102.944 328.553 -102.944 -11558.8 -13.9519 340.757 -3.42574 -12576.2 GPRESSURE: 2062800 802.058 -169.03 56.3933 -89.4631 749.223 -15.1953 153.187 -4.10119 -812.717 PRESSAVG: 2062800 618.401 71.9086 181.053 71.9086 561.306 -93.7258 193.267 -84.3499 -1247.99 GPRESSAVG: 2062800 618.866 83.756 190.798 69.5627 559.775 -86.7839 189.554 -81.1696 -1254.39 ENERGY: 2062800 6346.5014 12254.1712 5016.7407 235.7053 -113545.8401 1447.7156 2.0582 0.0000 35517.3613 -52725.5864 311.1810 -88242.9477 -52535.2911 310.2597 -11916.7161 246.1878 456398.6827 -22.7624 -25.2494 SMD 2062900 -17.5485 -5.15953 -15.2916 0 -0 14.0872 PRESSURE: 2062900 -11613.6 472.425 -34.095 472.425 -11899.2 -72.1835 -25.9239 -53.0245 -12987.7 GPRESSURE: 2062900 609.292 477.708 -52.0222 329.577 599.499 -65.4462 -111.531 -184.689 -1032.27 PRESSAVG: 2062900 678.188 81.315 104.814 81.315 518.445 -64.1197 113.126 -50.4826 -1160.39 GPRESSAVG: 2062900 678.318 81.8341 110.486 90.6878 518.936 -65.0719 124.348 -41.5651 -1164.3 ENERGY: 2062900 6357.5676 12232.0971 5031.4101 268.0033 -113317.8549 1379.8057 2.9847 0.0000 35188.2094 -52857.7769 308.2972 -88045.9863 -52675.6275 310.2972 -12166.8363 58.8408 457282.6479 12.0816 10.9855 SMD 2063000 -17.1704 -4.64248 -15.2866 0 -0 12.0363 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2063000 -11796.8 -191.375 86.3201 -191.375 -12060.7 -415.977 93.7259 -405.11 -13695.1 GPRESSURE: 2063000 361.616 -39.4668 178.669 -54.4242 143.159 -81.2004 197.658 -314.327 -1550.89 PRESSAVG: 2063000 722.839 25.6489 156.054 25.6489 504.615 -38.8379 164.013 -20.6982 -1192.06 GPRESSAVG: 2063000 719.252 12.3881 158.363 12.8798 500.114 -34.7789 146.452 -37.8424 -1188.8 TIMING: 2063000 CPU: 18433.8, 0.0229866/step Wall: 18433.8, 0.0229866/step, 33.1774 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2063000 6455.6911 12292.1966 5043.6372 246.1572 -112947.5434 1088.2663 2.5763 0.0000 34980.7206 -52838.2981 306.4793 -87819.0187 -52660.3516 309.2548 -12517.5256 -348.7035 457546.5363 11.7975 10.1878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2063000 WRITING COORDINATES TO DCD FILE AT STEP 2063000 WRITING COORDINATES TO RESTART FILE AT STEP 2063000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2063000 FINISHED WRITING RESTART VELOCITIES SMD 2063100 -16.7406 -4.20683 -15.3441 0 -0 31.6323 PRESSURE: 2063100 -11379.1 -93.9646 279.289 -93.9646 -11566.3 18.6224 284.99 20.5366 -12886.4 GPRESSURE: 2063100 789.337 63.457 183.668 71.2886 603.631 184.748 199.896 66.0422 -1014.41 PRESSAVG: 2063100 698.055 -32.306 140.204 -32.306 540.053 18.3512 146.884 24.4322 -1318.87 GPRESSAVG: 2063100 702.913 -39.6499 137.419 -15.7254 534.762 12.7525 158.916 29.001 -1311.92 ENERGY: 2063100 6373.2037 12169.1707 5043.4477 250.2511 -113014.5229 1082.4997 0.9691 0.0000 35402.4853 -52692.4954 310.1746 -88094.9808 -52511.0435 309.4068 -11943.9383 126.1875 457186.3124 -26.9198 -24.7478 SMD 2063200 -16.1768 -4.03446 -15.6457 0 -0 136.085 PRESSURE: 2063200 -11669.7 -275.733 -325.013 -275.733 -11603.4 -190.384 -323.139 -187.581 -13130.2 GPRESSURE: 2063200 533.048 -319.272 -117.919 -149.516 630.776 -134.05 -198.471 34.4401 -1193.75 PRESSAVG: 2063200 630.277 28.2265 123.37 28.2265 593.385 97.2692 128.154 98.2958 -1233.58 GPRESSAVG: 2063200 627.525 43.5992 121.245 23.1444 595.568 93.0817 130.81 99.2107 -1233.72 ENERGY: 2063200 6327.0302 12258.7273 5026.2623 233.5470 -113015.4252 1117.9326 1.2361 0.0000 35286.9383 -52763.7514 309.1622 -88050.6897 -52575.5422 310.0350 -12134.4432 -9.9769 457776.2279 -3.3064 -3.5416 LDB: ============= START OF LOAD BALANCING ============== 18446.1 LDB: ============== END OF LOAD BALANCING =============== 18446.1 SMD 2063300 -16.4094 -4.23393 -15.4384 0 -0 63.7198 PRESSURE: 2063300 -10986 -342.497 91.9583 -342.497 -11823.9 -229.96 88.2436 -223.413 -13786.7 GPRESSURE: 2063300 892.05 -261.145 84.9885 -144.311 726.906 1.89788 174.808 -9.09395 -1427.71 PRESSAVG: 2063300 693.402 -38.6753 -20.8673 -38.6753 534.486 -93.2242 -22.5926 -86.3139 -1262.87 GPRESSAVG: 2063300 694.585 -35.0261 -13.9692 -57.0269 536.07 -87.897 -23.5274 -88.3983 -1263.75 ENERGY: 2063300 6345.8949 12291.2480 5042.6669 254.5334 -113432.9736 1377.0136 1.1405 0.0000 35397.6426 -52722.8336 310.1321 -88120.4762 -52539.0170 309.6852 -12198.8791 63.7481 456367.2955 -11.6602 -11.0327 LDB: ============= START OF LOAD BALANCING ============== 18448.4 LDB: TIME 18448.4 LOAD: AVG 1.49517 MAX 1.57368 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21158 LDB: TIME 18448.4 LOAD: AVG 1.49517 MAX 1.56599 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21158 LDB: ============== END OF LOAD BALANCING =============== 18448.4 SMD 2063400 -16.7577 -4.51682 -14.7832 0 0 -164.248 PRESSURE: 2063400 -11721.9 -396.183 68.5697 -396.183 -11382.7 -233.855 74.0522 -226.418 -13570.1 GPRESSURE: 2063400 281.788 -400.559 131.623 -234.1 518.53 -68.3318 339.712 -203.895 -1479.01 PRESSAVG: 2063400 665.869 -23.9639 122.483 -23.9639 636.511 -12.5614 125.481 -6.96509 -1267.48 GPRESSAVG: 2063400 660.505 -32.9967 107.86 -6.74291 632.995 -17.1595 123.3 -3.04742 -1265.17 ENERGY: 2063400 6366.4363 12251.8360 5001.1417 258.1152 -113080.0623 1101.4890 2.0723 0.0000 35329.3749 -52769.5969 309.5340 -88098.9718 -52589.9112 310.9510 -12224.8785 -226.2313 456010.5431 11.6350 9.4427 SMD 2063500 -17.0015 -4.57121 -14.6465 0 0 -212.079 PRESSURE: 2063500 -11116.5 306.533 252.271 306.533 -10998.9 198.619 256.114 202.758 -13399.8 GPRESSURE: 2063500 752.479 208.596 190.384 294.924 695.39 66.7949 295.544 293.596 -1068.07 PRESSAVG: 2063500 746.271 -106.652 102.077 -106.652 596.82 46.9732 107.838 54.3238 -1279.25 GPRESSAVG: 2063500 753.427 -105.688 109.175 -102.148 594.444 47.289 104.92 49.3697 -1284.69 ENERGY: 2063500 6246.8395 12343.6830 5030.0375 237.9052 -113078.6525 1074.5175 1.4787 0.0000 35269.4113 -52874.7798 309.0086 -88144.1911 -52683.3199 308.7464 -11838.3902 126.6009 455496.3231 21.2819 21.0617 SMD 2063600 -17.1553 -4.78427 -15.1144 0 0 -49.8875 PRESSURE: 2063600 -10972.1 208.104 -96.8549 208.104 -11357.4 285.394 -86.4183 292.934 -13097.6 GPRESSURE: 2063600 1211.59 215.971 -77.372 236.195 999.127 -18.1009 164.829 303.894 -815.983 PRESSAVG: 2063600 674.269 -11.1706 42.74 -11.1706 592.808 20.5067 48.3725 27.0484 -1274.88 GPRESSAVG: 2063600 679.066 -14.9182 44.4392 -19.2448 595.993 24.2292 51.2288 35.0307 -1274.83 ENERGY: 2063600 6410.9095 12302.4418 5057.3015 232.3349 -113480.3021 1358.2305 1.2732 0.0000 35207.8412 -52909.9694 308.4692 -88117.8106 -52735.4331 308.8110 -11809.0254 464.9124 455479.2437 -2.6014 0.0769 SMD 2063700 -17.3699 -5.03471 -15.105 0 0 -53.5127 PRESSURE: 2063700 -11086.1 -159.069 137.436 -159.069 -11779.5 163.335 142.161 156.536 -13953.8 GPRESSURE: 2063700 657.243 -51.6811 323.76 10.0428 451.919 -41.205 313.585 -66.8845 -1618.2 PRESSAVG: 2063700 814.26 -49.1695 142.356 -49.1695 593.136 97.6897 150.534 97.559 -1398.15 GPRESSAVG: 2063700 812.31 -47.3312 147.217 -44.7102 593.039 99.4771 153.297 99.889 -1387.43 ENERGY: 2063700 6438.9264 12283.9733 4973.0557 239.4943 -113171.2588 1246.6890 2.6948 0.0000 34996.4860 -52989.9393 306.6174 -87986.4253 -52808.5728 309.7412 -12273.1410 -169.6808 456668.5760 3.0814 5.9717 SMD 2063800 -17.0538 -5.06121 -15.4 0 -0 48.6465 PRESSURE: 2063800 -11310 32.0682 276.662 32.0682 -11145.7 162.989 286.222 160.302 -13877.7 GPRESSURE: 2063800 603.821 121.517 204.332 48.287 866.664 157.187 315.452 212.249 -1656.5 PRESSAVG: 2063800 728.481 -10.7364 173.753 -10.7364 683.664 1.19533 179.845 -3.78357 -1422.51 GPRESSAVG: 2063800 731.063 -8.09245 159.955 -4.80337 683.776 -2.50538 182.376 -8.93645 -1424.6 ENERGY: 2063800 6443.7969 12273.0282 5001.7697 255.6625 -113252.1067 1124.4101 2.0102 0.0000 35222.2522 -52929.1769 308.5955 -88151.4290 -52749.4996 309.0469 -12111.1050 -62.0035 456998.9459 -3.4555 -3.2529 SMD 2063900 -16.3127 -5.11223 -14.9876 0 0 -94.9816 PRESSURE: 2063900 -11439.1 -127.841 309.832 -127.841 -12109.4 -170.725 317.122 -175.852 -14152.2 GPRESSURE: 2063900 808.295 -49.6397 263.634 -18.816 210.774 -121.632 267.875 22.4059 -1832.83 PRESSAVG: 2063900 741.639 -25.1349 81.5949 -25.1349 636.111 36.1699 90.8887 32.7212 -1386.31 GPRESSAVG: 2063900 745.084 -20.0078 87.0788 -30.9004 634.15 34.4352 83.391 34.0719 -1392.71 ENERGY: 2063900 6458.1318 12129.3016 4999.3467 262.2861 -113212.9998 1027.1893 0.9370 0.0000 35352.1038 -52983.7036 309.7331 -88335.8073 -52797.3713 309.3533 -12566.8975 -271.2541 456511.2735 -2.8519 -4.4924 SMD 2064000 -16.256 -4.60281 -14.8576 0 0 -140.47 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2064000 WRITING COORDINATES TO RESTART FILE AT STEP 2064000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2064000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2064000 -11258.8 200.403 399.404 200.403 -11480.5 225.216 404.155 228.792 -13438.8 GPRESSURE: 2064000 1013.87 99.0963 267.164 14.0092 582.329 118.397 288.209 146.414 -1015.55 PRESSAVG: 2064000 782.987 -15.3233 250.893 -15.3233 626.645 -37.6966 253.697 -41.2694 -1445.56 GPRESSAVG: 2064000 772.472 -26.0836 248.626 -20.1408 630.616 -28.1398 247.028 -40.47 -1444.13 TIMING: 2064000 CPU: 18456.9, 0.0230515/step Wall: 18456.9, 0.0230515/step, 33.2646 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2064000 6495.9396 12229.9372 5033.6265 240.8634 -113270.8420 1111.9594 1.7467 0.0000 35247.9817 -52908.7875 308.8209 -88156.7692 -52731.8890 309.2008 -12059.3502 193.5463 455053.0484 -11.9767 -13.6807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2064000 SMD 2064100 -16.6924 -3.81281 -15.0957 0 0 -58.1167 PRESSURE: 2064100 -11165.2 -405.929 121.331 -405.929 -11497.6 -36.6105 122.588 -31.6852 -13720.8 GPRESSURE: 2064100 888.262 -468.446 241.776 -280.708 692.564 -207.529 168.31 59.2539 -1453.78 PRESSAVG: 2064100 803.358 3.74801 166.268 3.74801 494.02 9.52633 168.871 14.6563 -1254.2 GPRESSAVG: 2064100 808.699 12.5608 168.446 1.53355 486.03 10.7379 179.434 7.43077 -1249.37 ENERGY: 2064100 6363.8113 12202.0504 5059.4764 239.6498 -113320.7576 1254.2070 1.9549 0.0000 35322.6961 -52876.9116 309.4755 -88199.6078 -52691.3155 309.3829 -12127.8627 42.3486 454810.2162 14.3942 15.1189 SMD 2064200 -16.8975 -4.19333 -14.9379 0 0 -113.297 PRESSURE: 2064200 -11515.3 -108.142 379.032 -108.142 -11667.1 -342.897 386.785 -326.082 -13374.2 GPRESSURE: 2064200 849.724 -8.26026 484.13 -53.2796 674.61 -204.77 245.346 -169.05 -1202.3 PRESSAVG: 2064200 753.153 -13.896 240.176 -13.896 564.626 -115.213 244.471 -104.18 -1326.89 GPRESSAVG: 2064200 752.444 -13.3544 239.828 -9.00792 583.7 -121.83 241.43 -97.9968 -1337.37 ENERGY: 2064200 6348.2268 12325.7155 5048.6611 236.5903 -113379.9114 1160.5924 3.3046 0.0000 35362.8191 -52894.0017 309.8270 -88256.8207 -52710.9547 309.8639 -12185.5140 107.3454 454835.6677 -3.0353 -0.4094 SMD 2064300 -17.2583 -5.08116 -15.1788 0 0 -29.9451 PRESSURE: 2064300 -11129.4 34.0064 37.7034 34.0064 -11253.1 -4.21342 39.6248 9.92728 -13742.7 GPRESSURE: 2064300 1087.08 -1.02035 33.2511 -53.6465 970.658 -89.0166 153.493 -81.3294 -1433.75 PRESSAVG: 2064300 823.686 -75.3844 235.393 -75.3844 573.624 -124.139 240.119 -108.454 -1326.11 GPRESSAVG: 2064300 819.552 -70.0214 234.726 -69.9548 568.211 -129.674 238.503 -101.477 -1319.14 ENERGY: 2064300 6434.0168 12368.3647 5015.2633 241.4636 -113314.3226 1167.7573 1.7743 0.0000 35198.3836 -52887.2990 308.3863 -88085.6826 -52706.1502 310.0866 -12041.7168 207.9977 454329.4147 23.7334 22.8735 SMD 2064400 -17.7729 -5.83656 -15.4878 0 -0 77.0678 PRESSURE: 2064400 -11734.8 -111.115 -99.5523 -111.115 -12270.2 -194.785 -101.495 -194.114 -14191.6 GPRESSURE: 2064400 536.785 -29.9099 -69.2639 -172.89 186.477 -41.0161 120.86 -13.5837 -1898.85 PRESSAVG: 2064400 799.306 42.2721 96.8204 42.2721 638.472 -74.3747 95.3003 -65.9557 -1380.4 GPRESSAVG: 2064400 800.565 27.0136 91.2195 43.986 629.253 -67.0937 87.9325 -68.0985 -1379.32 ENERGY: 2064400 6508.8347 12203.1645 4999.3801 249.4369 -113191.8671 927.7078 0.9524 0.0000 35431.1567 -52871.2341 310.4258 -88302.3908 -52684.5846 309.6518 -12732.2012 -391.8622 455028.3673 19.1248 16.8344 SMD 2064500 -17.3025 -5.88812 -15.6967 0 -0 149.272 PRESSURE: 2064500 -11058 -17.8926 187.744 -17.8926 -11759.2 -159.294 188.868 -165.529 -13876.1 GPRESSURE: 2064500 829.2 147.545 -57.0543 109.47 546.414 52.4347 168.08 29.0721 -1510.34 PRESSAVG: 2064500 879.8 -19.7852 68.3537 -19.7852 535.723 -71.6243 65.4017 -78.3108 -1384.52 GPRESSAVG: 2064500 877.41 -21.802 77.804 -16.8302 540.125 -69.8208 75.7827 -71.6144 -1388.29 ENERGY: 2064500 6476.4416 12368.6527 4992.3149 232.5870 -113190.7578 1089.1590 1.8839 0.0000 35168.6583 -52861.0602 308.1259 -88029.7185 -52675.7980 309.7049 -12231.1108 -44.9083 454663.4710 10.3346 9.7493 SMD 2064600 -16.8847 -5.82222 -15.8444 0 -0 200.253 PRESSURE: 2064600 -11303.1 32.245 208.036 32.245 -11274.9 7.39745 206.39 -5.18248 -13548.5 GPRESSURE: 2064600 864.001 269.847 192.363 138.395 775.353 98.5569 143.499 30.9545 -1199.92 PRESSAVG: 2064600 820.613 -15.6592 112.455 -15.6592 623.696 5.53336 114.912 -3.93613 -1438.51 GPRESSAVG: 2064600 820.576 -4.14113 121.824 -19.9575 623.455 8.97806 111.85 -14.3141 -1433.54 ENERGY: 2064600 6408.5962 12163.8633 4966.9337 241.2937 -113349.8354 1136.3241 1.7004 0.0000 35567.8238 -52863.3002 311.6232 -88431.1240 -52671.8593 309.5417 -12042.1556 146.4789 454369.9507 1.9332 3.4979 SMD 2064700 -16.6815 -5.47159 -15.9388 0 -0 232.675 PRESSURE: 2064700 -11316.2 28.4503 228.498 28.4503 -11252.6 -5.99557 233.202 -10.5864 -13239.1 GPRESSURE: 2064700 899.778 146.492 119.47 -16.8738 1134.72 12.5974 14.621 132.038 -1219.08 PRESSAVG: 2064700 777.752 -15.6726 123.573 -15.6726 717.778 11.1642 124.052 5.81141 -1489.9 GPRESSAVG: 2064700 780.749 -28.7604 112.85 -17.5327 719.873 4.5075 123.941 2.09359 -1488.35 ENERGY: 2064700 6439.8918 12336.0610 4980.6739 254.4410 -113410.2935 1311.4972 1.1127 0.0000 35385.4990 -52701.1171 310.0257 -88086.6160 -52519.2048 310.8339 -11935.9544 271.8067 454679.5154 1.8782 4.0917 SMD 2064800 -17.1439 -4.93135 -15.8765 0 -0 210.702 PRESSURE: 2064800 -12071.4 109.809 134.258 109.809 -11318.2 -152.589 135.068 -153.594 -13633 GPRESSURE: 2064800 204.704 -102.409 177.767 -70.3124 922.112 -130.462 127.449 2.72546 -1350.79 PRESSAVG: 2064800 732.756 99.9649 192.319 99.9649 722.742 -41.8664 196.654 -46.5738 -1382.98 GPRESSAVG: 2064800 730.536 105.407 200.165 94.3281 723.869 -49.2772 203.812 -45.6449 -1390.86 ENERGY: 2064800 6365.8650 12304.3016 5016.0178 251.1602 -112923.1330 966.9831 0.7813 0.0000 35350.0241 -52667.9999 309.7149 -88018.0239 -52482.4456 310.5148 -12340.8516 -74.6590 455265.7064 24.1734 21.1812 SMD 2064900 -16.6926 -4.44255 -15.6403 0 -0 128.301 PRESSURE: 2064900 -11279.3 254.552 277.595 254.552 -11372.1 -281.992 284.012 -279.005 -13852.3 GPRESSURE: 2064900 872.641 180.719 167.603 172.885 812.243 -333.511 285.578 -229.168 -1343.97 PRESSAVG: 2064900 801.65 4.52087 244.067 4.52087 750.615 -34.6018 243.843 -31.7869 -1507.66 GPRESSAVG: 2064900 799.834 5.761 238.388 6.65449 745.95 -31.9423 240.889 -28.0309 -1502.01 ENERGY: 2064900 6317.7616 12280.6261 5040.9719 248.0316 -113217.0019 1191.2996 0.7685 0.0000 35455.0613 -52682.4814 310.6352 -88137.5427 -52492.5423 310.7563 -12167.8804 113.6368 454629.1644 14.8695 14.5898 SMD 2065000 -16.5066 -4.38652 -15.0458 0 0 -78.582 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2065000 -11617 34.0021 88.2558 34.0021 -11642.9 77.9802 99.0342 85.1017 -13668.2 GPRESSURE: 2065000 241.327 62.532 241.732 73.0532 381.912 -64.8945 142.862 92.1832 -1682.31 PRESSAVG: 2065000 715.228 48.8661 186.395 48.8661 698.316 37.1307 194.536 39.2911 -1383.49 GPRESSAVG: 2065000 715.651 49.5483 176.346 52.5941 697.517 35.6322 199.843 37.445 -1389.86 TIMING: 2065000 CPU: 18479.9, 0.0229708/step Wall: 18479.9, 0.0229708/step, 33.1417 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2065000 6398.1728 12348.0840 5035.2249 238.9776 -113021.3177 1034.2535 1.4939 0.0000 35235.9014 -52729.2095 308.7151 -87965.1109 -52544.4628 309.8615 -12309.3749 -353.0249 455738.9275 10.0186 7.7705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2065000 WRITING COORDINATES TO DCD FILE AT STEP 2065000 WRITING COORDINATES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART VELOCITIES SMD 2065100 -16.5804 -4.68143 -14.8647 0 0 -141.837 PRESSURE: 2065100 -11903.2 143.983 467.916 143.983 -11726.8 -5.76448 483.998 1.33871 -13980.1 GPRESSURE: 2065100 434.268 103.573 435.945 -18.8618 570.717 -27.4651 427.415 -145.084 -1656.92 PRESSAVG: 2065100 862.616 1.59848 127.892 1.59848 726.181 -16.272 141.008 -9.06648 -1527.24 GPRESSAVG: 2065100 867.886 5.39026 139.788 -12.3959 733.157 -25.1269 133.853 -11.4363 -1526.07 ENERGY: 2065100 6487.1659 12269.1672 5003.9575 236.9167 -113222.6696 1118.6504 2.4742 0.0000 35435.0242 -52669.3136 310.4596 -88104.3378 -52488.1296 310.2014 -12536.6671 -217.3116 454667.8809 20.5172 24.9901 SMD 2065200 -16.6292 -4.42075 -14.5143 0 0 -263.907 PRESSURE: 2065200 -10885.3 121.754 162.841 121.754 -10787.3 -31.7543 184.918 -26.9178 -13532.9 GPRESSURE: 2065200 1240.91 89.6771 71.0543 255.539 1189.42 -82.0891 30.8556 122.245 -1374.06 PRESSAVG: 2065200 793.418 31.5863 305.315 31.5863 645.99 -10.1552 322.274 -2.05755 -1520.49 GPRESSAVG: 2065200 792.761 21.53 297.476 45.5349 640.797 -7.53316 329.602 -0.171551 -1514.6 ENERGY: 2065200 6331.5821 12265.2445 4967.9634 245.5862 -113417.5633 1569.3785 1.6853 0.0000 35390.6705 -52645.4529 310.0710 -88036.1233 -52464.0849 310.3362 -11735.1840 352.0900 454244.5103 -27.0285 -27.0139 SMD 2065300 -16.8371 -4.54946 -15.1011 0 0 -60.4006 PRESSURE: 2065300 -11374.8 355.738 324.777 355.738 -11396.9 -62.2984 338.768 -66.1207 -13545.3 GPRESSURE: 2065300 799.936 457.281 588.099 245.172 897.389 -79.6056 390.485 13.2241 -1204.91 PRESSAVG: 2065300 678.393 140.087 221.128 140.087 779.938 21.5306 239.325 19.4611 -1542.56 GPRESSAVG: 2065300 681.065 155.475 226.188 135.923 776.535 23.7875 228.776 27.1897 -1543.33 ENERGY: 2065300 6453.0916 12318.7896 4994.5560 240.7730 -113147.8466 1083.0512 1.3660 0.0000 35320.3262 -52735.8930 309.4547 -88056.2192 -52550.7051 309.9462 -12105.6739 164.1384 454659.3569 -28.0761 -28.5781 SMD 2065400 -17.0109 -4.86001 -14.9573 0 0 -110.731 PRESSURE: 2065400 -11826.7 91.5589 384.74 91.5589 -11813 236.487 390.087 236.419 -13659 GPRESSURE: 2065400 464.697 92.1369 121.677 -1.52661 649.602 150.321 299.43 177.631 -1538.16 PRESSAVG: 2065400 713.18 150.429 173.925 150.429 674.802 22.6262 183.379 22.4398 -1421.28 GPRESSAVG: 2065400 712.778 128.776 169.236 153.818 682.174 30.1142 183.716 18.0459 -1421.5 ENERGY: 2065400 6478.5599 12252.2452 4978.2591 249.6930 -113014.5325 1068.9881 0.9517 0.0000 35306.8707 -52678.9648 309.3368 -87985.8355 -52491.1081 310.8205 -12432.8771 -141.2855 454301.6351 -11.1009 -8.8506 SMD 2065500 -17.0538 -5.1945 -15.6735 0 -0 137.733 PRESSURE: 2065500 -10892.3 725.87 266.326 725.87 -11543.5 -161.963 270.327 -155.077 -13654.1 GPRESSURE: 2065500 764.719 293.004 269.024 440.724 507.858 -207.553 201.448 -299.512 -1773.93 PRESSAVG: 2065500 699.116 194.977 221.877 194.977 631.898 17.6845 226.057 22.9159 -1341.2 GPRESSAVG: 2065500 684.518 202.996 223.415 189.544 636.555 10.4681 228.886 19.2064 -1347.38 ENERGY: 2065500 6368.9696 12412.0929 5074.1589 254.4088 -113046.9553 1081.2957 1.2480 0.0000 35211.9268 -52642.8546 308.5050 -87854.7814 -52453.1125 310.8169 -12029.9533 -167.1174 454650.2907 -3.3970 -8.7673 SMD 2065600 -17.168 -5.29247 -15.4708 0 -0 66.9858 PRESSURE: 2065600 -11462.3 246.253 -84.5472 246.253 -11323 216.553 -72.8101 216.863 -13816 GPRESSURE: 2065600 795.138 127.308 49.4142 192.662 768.818 283.76 38.9303 18.6116 -1528.95 PRESSAVG: 2065600 778.007 231.981 152.465 231.981 579.971 9.09907 158.73 17.7067 -1359.05 GPRESSAVG: 2065600 778.982 227.409 152.641 238.984 577.298 10.2001 159.048 19.7241 -1352.89 ENERGY: 2065600 6388.8470 12243.5745 5072.3012 219.4129 -113243.9062 1097.5646 1.6689 0.0000 35486.6672 -52733.8699 310.9121 -88220.5371 -52540.0356 309.6036 -12200.3966 11.6678 454579.7832 -0.3579 1.1287 SMD 2065700 -17.0535 -5.09559 -15.3106 0 -0 10.9876 PRESSURE: 2065700 -11432.8 257.037 426.04 257.037 -11336.3 347.544 437.168 344.257 -13568.6 GPRESSURE: 2065700 614.072 76.8722 308.854 176.398 768.859 254.292 305.335 145.045 -1251.64 PRESSAVG: 2065700 672.242 225.944 268.67 225.944 586.935 154.479 282.376 152.011 -1363.88 GPRESSAVG: 2065700 681.867 234.836 261.952 222.215 582.203 160.03 276.375 149.801 -1363.25 ENERGY: 2065700 6445.3001 12184.6637 5087.1804 238.1624 -113282.3989 1291.1528 1.3200 0.0000 35347.5773 -52687.0422 309.6935 -88034.6195 -52504.6521 310.5450 -12112.5537 43.7625 455274.7336 -34.9001 -33.0595 SMD 2065800 -16.8612 -5.0787 -15.1455 0 0 -46.726 PRESSURE: 2065800 -11344.4 13.3648 95.3591 13.3648 -11777.6 -14.0659 108.751 -13.9906 -13979.5 GPRESSURE: 2065800 443.173 -38.1844 -16.9909 -103.739 493.72 -0.217902 241.643 9.73063 -1682.61 PRESSAVG: 2065800 720.862 244.71 221.216 244.71 727.218 -61.2262 231.337 -63.445 -1413.37 GPRESSAVG: 2065800 721.432 238.417 224.858 240.178 726.698 -64.0063 240.731 -63.8384 -1414.05 ENERGY: 2065800 6468.2361 12367.9552 5050.0679 249.2485 -113208.9971 1024.5730 0.9703 0.0000 35328.9107 -52719.0355 309.5299 -88047.9461 -52531.0955 310.1420 -12367.1753 -248.5722 456219.9235 11.5698 11.3596 SMD 2065900 -16.6833 -4.70758 -15.3418 0 -0 21.1374 PRESSURE: 2065900 -11427.4 522.929 497.834 522.929 -11632.3 30.1335 515.444 38.337 -13756.5 GPRESSURE: 2065900 871.149 194.022 298.404 191.139 817.519 -5.47519 396.26 -27.8519 -1201.48 PRESSAVG: 2065900 680.998 144.245 161.085 144.245 573.269 -44.9971 179.131 -38.2754 -1306.15 GPRESSAVG: 2065900 682.079 149.787 166.609 153.152 579.07 -38.1155 170.032 -38.5779 -1304.67 ENERGY: 2065900 6420.3728 12285.5306 5072.2210 236.2061 -113562.5501 1487.6874 1.8075 0.0000 35335.7958 -52722.9289 309.5903 -88058.7247 -52534.5907 309.8178 -12272.0618 162.3947 455193.4005 -17.2950 -14.5057 SMD 2066000 -16.923 -4.30004 -15.482 0 -0 69.4941 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2066000 -12082.3 546.759 34.5438 546.759 -11628.4 -229.401 44.6359 -222.178 -13436.8 GPRESSURE: 2066000 330.896 257.634 18.9824 214.125 724.466 -337.767 65.4081 -177.761 -1439.82 PRESSAVG: 2066000 653.552 242.55 125.683 242.55 719.996 -58.4307 138.643 -51.476 -1356.05 GPRESSAVG: 2066000 657.609 233.871 127.674 243.317 714.291 -64.0675 141.239 -47.9108 -1352.27 TIMING: 2066000 CPU: 18502.8, 0.0229016/step Wall: 18502.8, 0.0229016/step, 33.0355 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2066000 6392.0373 12394.8023 5022.9493 260.8338 -113329.9560 1388.1009 1.4770 0.0000 35206.8867 -52662.8688 308.4608 -87869.7555 -52482.6798 311.0628 -12382.4845 -128.1537 454785.2355 5.8341 6.5449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2066000 WRITING COORDINATES TO DCD FILE AT STEP 2066000 WRITING COORDINATES TO RESTART FILE AT STEP 2066000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2066000 FINISHED WRITING RESTART VELOCITIES SMD 2066100 -16.2058 -4.7272 -15.4025 0 -0 41.4974 PRESSURE: 2066100 -10503.1 240.277 561.339 240.277 -10960.4 -60.4676 569.403 -56.1201 -12961.1 GPRESSURE: 2066100 1480.12 238.622 493.967 91.9401 1220.83 94.4605 250.484 11.8074 -975.834 PRESSAVG: 2066100 788.784 210.489 186.375 210.489 601.631 6.58414 193.034 9.61651 -1364.56 GPRESSAVG: 2066100 777.621 216.095 169.414 201.897 600.361 16.8317 195.206 18.5012 -1365.78 ENERGY: 2066100 6446.3110 12275.7919 5055.3984 258.8879 -113485.5832 1310.3130 0.9998 0.0000 35489.8909 -52647.9904 310.9404 -88137.8812 -52464.8765 310.5559 -11474.8567 575.0380 454914.0387 8.6183 4.0662 SMD 2066200 -15.911 -5.10661 -15.4846 0 -0 69.694 PRESSURE: 2066200 -11931.9 362.278 387.655 362.278 -12458.9 -164.163 404.785 -160.279 -13470.6 GPRESSURE: 2066200 382.679 289.957 294.775 179.015 -149.089 -72.7044 340.639 -190.046 -1545.18 PRESSAVG: 2066200 703.324 213.097 190.194 213.097 557.473 -34.033 204.75 -30.2454 -1285.5 GPRESSAVG: 2066200 709.069 227.651 203.5 210.913 558.855 -41.7539 200.974 -32.3508 -1289.59 ENERGY: 2066200 6522.9154 12182.5106 5087.6517 237.6682 -113350.8680 1102.5846 1.8026 0.0000 35488.5486 -52727.1863 310.9286 -88215.7349 -52542.0158 310.8659 -12620.4588 -437.1972 455246.6394 -8.2354 -7.2231 SMD 2066300 -15.9292 -5.37623 -15.6236 0 -0 117.632 PRESSURE: 2066300 -11605.1 439.019 433.682 439.019 -11513.2 16.3689 452.382 18.3742 -13099.3 GPRESSURE: 2066300 787.19 362.611 201.556 290.673 736.578 36.4952 332.535 181.964 -1051.88 PRESSAVG: 2066300 554.679 223.813 319.048 223.813 650.515 -16.9402 337.389 -14.9368 -1233.99 GPRESSAVG: 2066300 553.322 216.11 318.304 229.602 653.8 -12.7517 340.869 -22.8504 -1234.4 ENERGY: 2066300 6489.0263 12238.3864 5038.3446 250.5938 -113707.4990 1495.2905 2.8715 0.0000 35426.6263 -52766.3596 310.3861 -88192.9859 -52583.0406 310.6766 -12072.5473 157.2949 454080.4977 -9.5971 -9.0921 SMD 2066400 -15.938 -5.10106 -15.6863 0 -0 139.057 PRESSURE: 2066400 -11014.4 489.678 444.354 489.678 -11154.8 41.3149 463.716 40.829 -12957.1 GPRESSURE: 2066400 1330.76 378.064 336.894 281.354 1093.99 22.8486 354.79 121.593 -768.719 PRESSAVG: 2066400 646.043 214.134 394.49 214.134 797.195 -49.2083 412.444 -49.8943 -1333.69 GPRESSAVG: 2066400 638.446 214.735 396.015 211.256 803.647 -53.5845 407.706 -44.2996 -1338.43 ENERGY: 2066400 6374.6574 12225.4089 5086.1159 255.0825 -113470.9383 1378.0556 3.8312 0.0000 35403.9847 -52743.8021 310.1877 -88147.7867 -52557.9089 310.2877 -11708.7533 552.0110 454707.7005 36.5150 34.5532 SMD 2066500 -16.3773 -4.80404 -15.3115 0 -0 8.52002 PRESSURE: 2066500 -11597.1 578.088 457.445 578.088 -11282.4 -259.9 480.99 -262.084 -13414.1 GPRESSURE: 2066500 889.971 457.918 488.018 385.666 704.46 -89.5261 418.839 -216.026 -1267.95 PRESSAVG: 2066500 627.912 288.224 336.158 288.224 682.882 22.4136 355.923 19.4481 -1369.65 GPRESSAVG: 2066500 640.553 285.368 322.483 285.924 676.773 18.3844 357.697 5.55044 -1366.39 ENERGY: 2066500 6508.2827 12321.5611 5050.4455 254.5584 -113818.9072 1471.1228 3.9984 0.0000 35445.8656 -52763.0727 310.5546 -88208.9383 -52584.7949 310.9127 -12097.8642 108.8277 454748.6568 -19.6192 -16.3558 SMD 2066600 -16.6643 -4.5851 -15.044 0 0 -84.7553 PRESSURE: 2066600 -11292.1 350.032 152.29 350.032 -11891.7 -191.641 177.744 -198.28 -13238.8 GPRESSURE: 2066600 792.367 174.521 183.351 22.6208 283.256 44.6772 97.3523 21.929 -1355.82 PRESSAVG: 2066600 673.562 142.622 312.384 142.622 583.551 -85.6165 336.083 -91.9018 -1221.75 GPRESSAVG: 2066600 664.963 135.408 327.928 150.315 584.973 -88.1016 327.125 -73.8467 -1215.46 ENERGY: 2066600 6407.6585 12261.2359 5098.6558 240.6300 -113248.7659 1024.3168 3.7559 0.0000 35406.0978 -52806.4151 310.2062 -88212.5129 -52615.5075 310.6745 -12140.8672 -93.3984 455993.6605 11.7886 11.4904 SMD 2066700 -16.2527 -4.46035 -14.9588 0 0 -114.702 PRESSURE: 2066700 -12148.6 506.166 323.898 506.166 -11948.1 263.912 349.13 256.952 -13456.2 GPRESSURE: 2066700 276.613 159.516 266.288 198.814 290.476 315.502 317.381 22.4598 -1671.26 PRESSAVG: 2066700 710.491 155.445 294.03 155.445 559.8 -51.4252 318.934 -59.2923 -1230.16 GPRESSAVG: 2066700 712.357 164.654 289.777 159.913 562.224 -52.5925 327.658 -60.3702 -1234.58 ENERGY: 2066700 6471.2196 12351.0003 5038.2377 236.5221 -113245.6832 983.9219 3.5355 0.0000 35366.2228 -52795.0234 309.8568 -88161.2462 -52606.2721 310.6041 -12517.6669 -368.0578 456020.2277 13.3765 13.3336 SMD 2066800 -16.5277 -3.95258 -15.244 0 0 -15.9866 PRESSURE: 2066800 -11390.9 550.576 357.491 550.576 -11691.3 -23.144 374.201 -29.0578 -13323.8 GPRESSURE: 2066800 605.264 273.211 292.105 241.484 402.159 -171.345 306.866 -285.931 -1502.53 PRESSAVG: 2066800 561.05 258.47 266.783 258.47 577.563 -21.6796 286.309 -27.1318 -1224.74 GPRESSAVG: 2066800 555.466 252.006 270.162 261.969 577.859 -21.8669 290.075 -37.5371 -1220.9 ENERGY: 2066800 6488.4557 12228.1249 5050.6573 250.7713 -113498.4926 1315.7257 3.5561 0.0000 35248.9862 -52912.2155 308.8297 -88161.2018 -52730.8005 310.6679 -12135.3462 -165.0357 455382.6115 -28.7086 -29.1905 SMD 2066900 -16.5644 -4.0909 -15.3782 0 -0 30.2802 PRESSURE: 2066900 -10969 255.778 233.203 255.778 -11390.4 653.018 248.76 654.498 -12450.5 GPRESSURE: 2066900 1148.2 119.223 371.965 265.25 694.809 390.052 332.48 198.82 -729.094 PRESSAVG: 2066900 626.024 195.858 267.952 195.858 540.898 29.4077 282.309 28.8921 -1173.65 GPRESSAVG: 2066900 637.537 206.155 265.032 186.378 536.184 43.8497 273.005 36.1381 -1177.96 ENERGY: 2066900 6333.8802 12313.6853 5079.3765 269.0773 -113503.2303 1240.7192 2.2441 0.0000 35356.8345 -52907.4131 309.7746 -88264.2477 -52715.6323 309.2168 -11603.2754 371.3052 455185.8428 -2.2437 -1.4115 SMD 2067000 -16.8099 -4.34128 -15.1927 0 0 -34.5039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2067000 -11497.7 109.669 518.819 109.669 -11139.9 -25.088 532.088 -32.9365 -12883.8 GPRESSURE: 2067000 525.706 62.9489 432.308 287.965 863.119 65.2131 546.671 -91.6051 -1040.42 PRESSAVG: 2067000 599.467 207.071 362.072 207.071 508.671 17.0398 377.049 13.0456 -1192.3 GPRESSAVG: 2067000 595.72 199.98 357.582 205.294 513.121 16.5303 389.866 4.00935 -1191.64 TIMING: 2067000 CPU: 18525.8, 0.0230774/step Wall: 18525.8, 0.0230774/step, 33.2827 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2067000 6330.2399 12520.5222 5032.3229 245.4834 -113273.1172 1052.1688 1.4647 0.0000 35204.2333 -52886.6820 308.4376 -88090.9153 -52700.1826 309.3541 -11840.4568 116.1361 454563.5200 -28.0551 -27.5991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2067000 WRITING COORDINATES TO DCD FILE AT STEP 2067000 WRITING COORDINATES TO RESTART FILE AT STEP 2067000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2067000 FINISHED WRITING RESTART VELOCITIES SMD 2067100 -16.4122 -4.89243 -14.8105 0 0 -167.608 PRESSURE: 2067100 -11705.4 224.936 539.908 224.936 -11742.3 79.8993 558.466 73.4841 -13372.9 GPRESSURE: 2067100 596.188 159.03 429.477 139.085 724.751 21.4843 458.636 250.922 -1192.72 PRESSAVG: 2067100 689.081 71.2098 227.844 71.2098 576.675 -13.3451 242.96 -21.9229 -1291.72 GPRESSAVG: 2067100 702.187 70.1599 232.186 70.6826 573.836 -23.3551 234.107 -15.201 -1286.32 ENERGY: 2067100 6305.7048 12366.0711 5123.0223 253.8277 -113440.4976 1225.4586 1.8693 0.0000 35213.5376 -52951.0060 308.5191 -88164.5436 -52766.9307 309.3689 -12273.5311 42.7393 453786.6821 -8.6552 -3.4310 SMD 2067200 -16.035 -4.53582 -14.8633 0 0 -149.612 PRESSURE: 2067200 -12565 358.352 230.898 358.352 -12138.4 -336.846 251.036 -338.531 -14391.1 GPRESSURE: 2067200 179.367 157.646 223.173 218.53 495.572 -387.148 346.184 -193.806 -1994.7 PRESSAVG: 2067200 706.652 116.718 235.385 116.718 634.984 -20.1402 254.111 -23.9996 -1389.6 GPRESSAVG: 2067200 707.511 114.797 237.001 123.173 636.611 -15.9046 257.82 -18.2721 -1386.3 ENERGY: 2067200 6478.9975 12303.8128 5070.3269 288.3610 -113566.3964 1131.1862 2.6155 0.0000 35425.1373 -52865.9591 310.3730 -88291.0963 -52682.9136 310.1269 -13031.5120 -439.9201 453617.1281 -15.9884 -14.0583 LDB: ============= START OF LOAD BALANCING ============== 18538 LDB: ============== END OF LOAD BALANCING =============== 18538 SMD 2067300 -16.3679 -4.14905 -15.1528 0 0 -49.3907 PRESSURE: 2067300 -11832.7 265.977 324.342 265.977 -11327.7 168.582 340.532 171.4 -12808.2 GPRESSURE: 2067300 1029.99 51.0906 331.49 119.147 916.068 81.9967 445.888 29.5039 -636.04 PRESSAVG: 2067300 762.178 107.105 319.807 107.105 689.528 31.447 339.552 30.9544 -1333.66 GPRESSAVG: 2067300 758.642 111.01 319.453 102.197 679.623 30.4882 340.05 24.8261 -1341.96 ENERGY: 2067300 6352.3766 12317.4209 5086.1749 271.0653 -113258.5171 1141.8115 2.5570 0.0000 35244.4652 -52842.6457 308.7901 -88087.1109 -52662.6210 309.8865 -11989.5333 436.6717 454072.9879 39.3486 32.1024 LDB: ============= START OF LOAD BALANCING ============== 18540.3 LDB: TIME 18540.4 LOAD: AVG 1.50519 MAX 1.54915 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22149 LDB: TIME 18540.4 LOAD: AVG 1.50519 MAX 1.54915 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22149 LDB: ============== END OF LOAD BALANCING =============== 18540.4 SMD 2067400 -16.9926 -3.92084 -15.0187 0 0 -96.3254 PRESSURE: 2067400 -11444.5 517.722 144.261 517.722 -11570.5 4.45742 156.688 8.17705 -13605.4 GPRESSURE: 2067400 940.675 221.658 214.686 273.419 464.854 -52.0642 246.432 -115.734 -1606.85 PRESSAVG: 2067400 675.721 95.8845 231.77 95.8845 567.363 -6.26399 247.387 -1.50052 -1397.6 GPRESSAVG: 2067400 666.697 99.5166 232.163 90.5531 572.642 -11.7411 247.994 8.68168 -1397.28 ENERGY: 2067400 6295.4100 12384.3360 5058.5820 241.9310 -113463.2445 1348.6519 1.6714 0.0000 35268.2291 -52864.4330 308.9983 -88132.6621 -52679.8151 309.4388 -12206.7637 -67.1064 453771.8357 -51.5050 -52.6473 SMD 2067500 -16.7506 -4.03407 -14.764 0 0 -185.147 PRESSURE: 2067500 -11516.9 101.658 252.367 101.658 -11566.2 -128.887 267.159 -123.483 -13642.3 GPRESSURE: 2067500 636.725 -63.6445 138.694 93.6433 503.711 -69.7285 105.172 34.3622 -1668.1 PRESSAVG: 2067500 779.013 100.661 240.628 100.661 591.909 -6.36768 253.476 -2.89838 -1255.6 GPRESSAVG: 2067500 770.265 102.101 238.731 98.1373 589.898 0.852942 256.064 -23.3662 -1253.2 ENERGY: 2067500 6352.3640 12279.1611 5100.5330 252.5786 -112992.6358 1020.7476 2.5920 0.0000 35138.7265 -52845.9330 307.8637 -87984.6594 -52657.4762 309.1892 -12241.8079 -175.8894 455243.1965 38.4411 35.6546 SMD 2067600 -16.8051 -3.25232 -14.8444 0 0 -157.584 PRESSURE: 2067600 -11720.1 -101.669 105.774 -101.669 -11547.5 -249.943 126.43 -250.935 -13210.2 GPRESSURE: 2067600 627.242 -44.9856 56.3557 55.853 717.832 -116.418 111.63 1.40755 -1217.38 PRESSAVG: 2067600 652.636 74.7461 236.051 74.7461 604.387 18.2633 253.845 20.1472 -1316.91 GPRESSAVG: 2067600 659.093 74.8569 236.888 85.5116 608.738 11.6092 245.464 27.992 -1325.98 ENERGY: 2067600 6401.6252 12217.2742 5087.6314 271.7586 -113438.1885 1305.2125 2.8959 0.0000 35330.9568 -52820.8338 309.5479 -88151.7906 -52636.1010 309.6699 -12159.2434 42.5648 453917.4543 -19.9630 -19.3841 SMD 2067700 -16.6233 -2.74897 -14.6426 0 0 -228.028 PRESSURE: 2067700 -10967.7 54.1487 481.759 54.1487 -11356.5 77.3807 502.909 66.0848 -13020.9 GPRESSURE: 2067700 1005.97 52.8241 264.923 74.6366 769.719 28.1669 89.6679 46.1987 -1102.52 PRESSAVG: 2067700 590.979 -13.1366 194.973 -13.1366 610.767 8.33095 213.782 1.35742 -1306.74 GPRESSAVG: 2067700 596.367 -28.1744 191.951 -6.1325 616.168 10.762 209.141 -6.04284 -1303.12 ENERGY: 2067700 6398.4564 12143.1363 5097.2541 252.1992 -113478.0509 1357.9128 1.7494 0.0000 35329.2533 -52898.0893 309.5329 -88227.3426 -52714.9780 310.0491 -11781.6869 224.3881 454091.8822 -34.9983 -30.1955 SMD 2067800 -16.6585 -3.12386 -14.8674 0 0 -150.285 PRESSURE: 2067800 -11006 -228.424 617.427 -228.424 -11912.2 254.986 637.998 254.383 -13497 GPRESSURE: 2067800 1091.37 -270.09 498.498 -168.388 551.971 167.614 444.246 149.916 -1327.03 PRESSAVG: 2067800 700.557 56.6128 341.348 56.6128 614.028 29.8692 365.994 19.0388 -1205.31 GPRESSAVG: 2067800 704.173 72.3089 348.056 53.4095 614.172 20.6881 365.938 31.7198 -1198.54 ENERGY: 2067800 6427.1898 12170.9381 5074.0547 224.0647 -113628.2256 1460.7337 2.8210 0.0000 35294.5022 -52973.9214 309.2285 -88268.4236 -52786.8442 310.5517 -12138.3962 105.4375 454736.0494 36.4235 39.9349 SMD 2067900 -17.0072 -3.76446 -15.1224 0 0 -62.0394 PRESSURE: 2067900 -11538.6 95.6753 106.673 95.6753 -11918.3 239.696 125.66 247.536 -13199.8 GPRESSURE: 2067900 802.091 106.745 -84.0222 40.61 525.597 192.343 200.856 174.038 -919.084 PRESSAVG: 2067900 694.198 96.3237 277.613 96.3237 645.631 -44.8345 299.291 -37.196 -1304.18 GPRESSAVG: 2067900 689.339 88.2376 280.401 85.6405 638.903 -40.1481 309.992 -41.6443 -1306.63 ENERGY: 2067900 6379.5571 12313.0679 5087.2615 242.5115 -113420.6493 1369.5970 3.8221 0.0000 35043.4424 -52981.3899 307.0288 -88024.8323 -52803.7326 308.7740 -12218.8676 136.2013 455375.5807 11.8845 7.2049 SMD 2068000 -16.5458 -4.45817 -15.4966 0 -0 67.5874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2068000 -12076.1 -171.145 262.941 -171.145 -11824.9 224.612 277.375 231.263 -13347.2 GPRESSURE: 2068000 263.986 -166.484 253.539 38.8662 493.201 143.573 90.193 -34.1169 -1144.94 PRESSAVG: 2068000 580.816 75.1132 162.031 75.1132 620.03 77.954 176.343 84.8777 -1166.95 GPRESSAVG: 2068000 575.447 81.1889 152.108 82.7411 613.683 84.9981 179.491 87.6082 -1166.62 TIMING: 2068000 CPU: 18548.7, 0.0228899/step Wall: 18548.7, 0.0228899/step, 33.006 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2068000 6328.4297 12485.4688 5001.1212 264.6782 -113247.6112 1039.0397 2.0552 0.0000 35189.9496 -52936.8687 308.3125 -88126.8183 -52750.1485 308.9947 -12416.0445 -129.2496 454770.3976 11.2980 7.5031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2068000 WRITING COORDINATES TO DCD FILE AT STEP 2068000 WRITING COORDINATES TO RESTART FILE AT STEP 2068000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2068000 FINISHED WRITING RESTART VELOCITIES SMD 2068100 -16.5174 -4.43694 -14.9052 0 0 -138.181 PRESSURE: 2068100 -12364.2 84.209 331.212 84.209 -11133.8 134.651 340.876 132.602 -13193.2 GPRESSURE: 2068100 190.672 140.899 193.56 -81.1729 858.907 -71.6378 296.567 2.51529 -1156.12 PRESSAVG: 2068100 504.431 73.8058 307.607 73.8058 641.494 19.9593 320.011 20.9111 -1160.27 GPRESSAVG: 2068100 511.736 70.81 307.318 69.3921 640.389 15.3237 309.326 30.6713 -1166.78 ENERGY: 2068100 6354.7552 12225.6507 5095.1849 239.2478 -113467.8340 1314.4157 1.5348 0.0000 35369.6661 -52867.3787 309.8870 -88237.0448 -52678.9421 309.7711 -12230.4006 -35.5147 454164.2949 -4.7819 -4.8857 SMD 2068200 -16.917 -4.16957 -14.5127 0 0 -274.887 PRESSURE: 2068200 -11929.5 -56.8367 437.119 -56.8367 -11441.6 186.697 455.874 194.148 -13697.6 GPRESSURE: 2068200 210.79 -2.99916 190.895 -0.672625 503.281 213.8 358.757 151.348 -1683.83 PRESSAVG: 2068200 563.38 91.1201 170.433 91.1201 598.632 1.18803 188.67 4.84943 -1158.19 GPRESSAVG: 2068200 567.233 86.626 163.606 83.6765 595.616 11.2803 189.914 -14.9054 -1155.19 ENERGY: 2068200 6361.0909 12461.8372 5023.5944 249.8389 -113475.0173 1214.9530 2.3953 0.0000 35248.7901 -52912.5175 308.8280 -88161.3076 -52730.8803 310.2479 -12356.2361 -323.2527 454005.8636 1.2756 2.5545 SMD 2068300 -16.9888 -4.30565 -14.949 0 0 -123.68 PRESSURE: 2068300 -11377.9 238.487 -34.0567 238.487 -11129.3 -434.613 -26.4634 -430.817 -13203.4 GPRESSURE: 2068300 1097.66 14.5535 -150.46 144.297 1092.63 -186.034 41.7698 -37.9546 -1039.25 PRESSAVG: 2068300 633.454 149.41 213.046 149.41 549.881 -117.767 229.03 -109.574 -1214.26 GPRESSAVG: 2068300 625.732 153.514 218.702 155.643 556.866 -117.753 233.942 -90.2877 -1206.25 ENERGY: 2068300 6296.6385 12376.7154 5025.5056 257.7878 -113700.3832 1412.8653 1.7771 0.0000 35346.5633 -52982.5302 309.6846 -88329.0936 -52798.5628 310.2949 -11903.5476 383.6770 454681.5445 -10.3095 -7.8837 SMD 2068400 -17.1778 -4.34725 -15.5901 0 -0 98.7099 PRESSURE: 2068400 -11416 117.867 387.173 117.867 -12142.6 -313.909 391.474 -305.476 -13135.2 GPRESSURE: 2068400 800.243 30.3269 206.746 64.195 73.4892 -154.909 219.836 -16.6244 -1100.17 PRESSAVG: 2068400 640.592 118.737 200.757 118.737 548.905 -80.8392 205.788 -76.1104 -1188.8 GPRESSAVG: 2068400 647.714 122.457 199.39 119.642 550.747 -79.1386 212.785 -87.3462 -1196.59 ENERGY: 2068400 6356.0544 12235.0575 5116.4726 241.6483 -113215.1668 1055.6178 2.7239 0.0000 35113.5099 -53094.0824 307.6427 -88207.5923 -52912.1507 309.1479 -12231.2818 -75.4807 456036.7372 0.2327 0.6226 SMD 2068500 -17.2564 -4.49464 -15.9047 0 -0 207.629 PRESSURE: 2068500 -11451.6 616.746 422.796 616.746 -11865.8 -72.6948 421.613 -68.2749 -13058.6 GPRESSURE: 2068500 781.595 406.7 71.4063 405.346 638.046 -23.4654 231.712 71.4229 -984.871 PRESSAVG: 2068500 832.779 185.229 228.466 185.229 502.8 157.132 230.012 163.947 -1309.63 GPRESSAVG: 2068500 824.51 181.252 237.784 191.309 508.133 155.199 218.151 160.923 -1307.12 ENERGY: 2068500 6369.9558 12272.2517 5023.4623 235.5854 -113824.1374 1566.9406 1.5233 0.0000 35341.8452 -53012.5731 309.6433 -88354.4183 -52825.0721 309.5317 -12125.3537 144.9234 454375.8418 8.6503 8.5080 SMD 2068600 -17.3174 -4.51764 -15.7886 0 -0 166.962 PRESSURE: 2068600 -11530.4 163.259 126.927 163.259 -11644.4 29.399 141.312 29.5436 -13266.5 GPRESSURE: 2068600 656.45 102.381 166.945 124.561 517.418 17.7677 292.753 367.553 -1088.76 PRESSAVG: 2068600 682.611 183.55 191.647 183.55 581.687 154.515 196.779 154.399 -1184.89 GPRESSAVG: 2068600 690.025 187.691 186.255 174.23 577.536 144.55 196.836 161.083 -1181.09 ENERGY: 2068600 6387.8450 12217.9706 5097.8182 250.3462 -113184.9729 1028.0258 1.7757 0.0000 35215.1387 -52986.0527 308.5331 -88201.1914 -52802.5604 309.6402 -12147.1056 28.3694 456188.6955 26.4695 28.8224 SMD 2068700 -17.2871 -4.44425 -15.6464 0 -0 117.215 PRESSURE: 2068700 -11369.5 199.11 395.715 199.11 -12295.9 -179.918 406.581 -166.285 -13551.3 GPRESSURE: 2068700 708.755 130.323 508.557 94.9796 72.0076 -241.968 475.051 -80.5215 -1491.14 PRESSAVG: 2068700 685.425 114.07 185.792 114.07 606.978 15.3938 199.844 22.9661 -1282.13 GPRESSAVG: 2068700 676.918 116.178 185.839 114.603 607.87 18.8478 211.141 19.6724 -1280.85 ENERGY: 2068700 6355.0833 12250.5337 5076.8008 271.1091 -113413.0565 1214.7778 1.7332 0.0000 35276.2052 -52966.8133 309.0682 -88243.0185 -52780.3908 309.0646 -12405.5678 -236.7918 455518.2425 3.4236 1.3134 SMD 2068800 -17.1532 -4.54561 -15.4198 0 -0 38.1321 PRESSURE: 2068800 -10935.4 -170.682 347.668 -170.682 -11192 -294.052 363.284 -287.971 -12900.4 GPRESSURE: 2068800 1325.33 133.331 130.567 -8.31368 1259.41 -358.303 394.45 9.828 -700.615 PRESSAVG: 2068800 637.157 100.567 247.081 100.567 526.501 2.8286 260.074 12.284 -1215.86 GPRESSAVG: 2068800 644.227 108.121 245.963 105.711 521.374 2.39646 255.047 14.7955 -1218.23 ENERGY: 2068800 6361.2715 12269.2935 5058.3316 239.4876 -113578.5493 1455.1633 1.9690 0.0000 35183.8728 -53009.1600 308.2592 -88193.0328 -52829.9561 308.9278 -11675.9385 628.0417 454565.9611 -17.3992 -17.5431 SMD 2068900 -17.0479 -4.72993 -15.3239 0 -0 4.49699 PRESSURE: 2068900 -11225.7 -11.4056 179.047 -11.4056 -12276.1 8.80029 199.587 17.6951 -13568.8 GPRESSURE: 2068900 372.422 25.724 46.7236 -150.84 128.484 115.083 358.207 171.134 -1575.98 PRESSAVG: 2068900 746.298 51.7887 216.404 51.7887 529.47 -43.3793 236.674 -34.6055 -1310.48 GPRESSAVG: 2068900 739.091 35.5788 222.457 55.14 536.836 -48.6637 239.931 -38.0828 -1317.78 ENERGY: 2068900 6341.4287 12231.8825 5125.2689 262.7221 -113148.3950 963.1011 2.5400 0.0000 35184.5165 -53036.9352 308.2649 -88221.4517 -52852.0193 309.1178 -12356.8510 -358.3594 455293.3061 -11.5713 -13.9508 SMD 2069000 -16.8998 -4.51652 -15.1864 0 0 -43.6169 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2069000 -11733.4 208.11 346.649 208.11 -11592.6 -316.409 364.534 -308.561 -13051.8 GPRESSURE: 2069000 137.516 -100.877 516.747 214.568 642.945 -222.276 508.991 -32.9091 -973.05 PRESSAVG: 2069000 673.181 8.79165 95.5294 8.79165 458.937 -85.7269 113.85 -77.8073 -1125.47 GPRESSAVG: 2069000 671.223 10.65 92.9653 1.76002 460.036 -67.6975 114.478 -76.1514 -1116.92 TIMING: 2069000 CPU: 18571.6, 0.0228597/step Wall: 18571.6, 0.0228597/step, 32.956 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2069000 6357.3204 12280.5304 5104.1992 242.0812 -113495.5921 1227.1074 1.7103 0.0000 35250.1992 -53032.4440 308.8403 -88282.6431 -52851.8714 309.2138 -12125.9361 -64.1964 454827.8250 2.2156 4.7812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2069000 WRITING COORDINATES TO DCD FILE AT STEP 2069000 WRITING COORDINATES TO RESTART FILE AT STEP 2069000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2069000 FINISHED WRITING RESTART VELOCITIES SMD 2069100 -17.1994 -4.25691 -15.2833 0 0 -10.3247 PRESSURE: 2069100 -11761.9 54.9885 200.485 54.9885 -11741.3 -318.366 216.449 -310.472 -13469.1 GPRESSURE: 2069100 569.205 66.2843 305.186 125.669 515.837 -264.428 261.89 -186.682 -1259.31 PRESSAVG: 2069100 628.749 42.9897 190.672 42.9897 475.202 -108.349 206.555 -100.508 -1096.08 GPRESSAVG: 2069100 636.035 50.5476 200.424 42.3357 475.992 -118.479 207.768 -97.0678 -1092.83 ENERGY: 2069100 6346.7368 12174.7975 4991.5142 234.2957 -113246.1625 1188.9665 1.2551 0.0000 35212.8810 -53095.7158 308.5134 -88308.5968 -52909.1489 308.5376 -12324.1199 -58.0877 455478.6253 2.6222 6.3991 SMD 2069200 -17.1056 -4.1295 -15.2407 0 0 -25.474 PRESSURE: 2069200 -11419.6 -156.498 577.072 -156.498 -12011.1 -83.1 590.656 -79.0308 -13358.4 GPRESSURE: 2069200 1058.15 -85.6352 546.025 -64.5982 487.927 22.8704 413.259 -102.18 -1280.69 PRESSAVG: 2069200 613.449 -20.3191 286.331 -20.3191 537.49 -59.0866 302.452 -52.0434 -1103.45 GPRESSAVG: 2069200 615.922 -30.2242 272.925 -6.6942 534.648 -55.6389 290.758 -50.804 -1108.28 ENERGY: 2069200 6287.3922 12280.8066 5008.4114 249.4665 -113224.6258 1169.9529 0.7272 0.0000 35219.9611 -53007.9079 308.5754 -88227.8690 -52827.8512 308.5714 -12263.0493 88.4615 455372.1229 15.8291 14.0981 SMD 2069300 -16.669 -3.76422 -15.4554 0 -0 48.7848 PRESSURE: 2069300 -11745.5 14.7645 100.899 14.7645 -11717.9 -348.001 115.004 -340.056 -12775 GPRESSURE: 2069300 939.71 193.158 81.2672 15.6669 758.217 -339.921 -1.6894 -253.783 -767.788 PRESSAVG: 2069300 679.902 39.6676 155.738 39.6676 552.799 -3.34479 166.784 1.89807 -1116.86 GPRESSAVG: 2069300 690.404 39.4859 160.932 33.1443 549.307 -2.62918 169.784 4.64088 -1126.61 ENERGY: 2069300 6308.3181 12337.8466 4987.2496 268.8771 -113602.9254 1349.2642 1.1688 0.0000 35336.7624 -53013.4386 309.5987 -88350.2011 -52828.0120 309.7047 -12079.4564 310.0460 455526.3580 38.6144 37.7008 SMD 2069400 -16.4293 -3.78279 -15.7808 0 -0 161.457 PRESSURE: 2069400 -12410.3 259.411 110.729 259.411 -12358.9 -359.708 118.58 -349.924 -13706.2 GPRESSURE: 2069400 111.316 141.397 181.213 233.79 151.363 -255.319 80.8444 -187.21 -1582.62 PRESSAVG: 2069400 700.416 63.9809 190.475 63.9809 445.313 -136.985 200.597 -127.043 -1038.49 GPRESSAVG: 2069400 680.528 58.608 189.781 67.5226 455.826 -141.905 201.281 -127.638 -1037.23 ENERGY: 2069400 6385.3871 12205.3361 4995.4728 264.2312 -113350.4436 1089.2515 0.9703 0.0000 35363.5136 -53046.2810 309.8331 -88409.7946 -52861.4936 308.6711 -12825.1215 -439.9795 457362.7452 35.7467 33.0416 SMD 2069500 -16.5946 -4.1098 -15.4738 0 -0 54.4761 PRESSURE: 2069500 -11565.4 389.876 250.821 389.876 -11498.8 -81.8213 262.163 -66.1599 -12923.8 GPRESSURE: 2069500 749.813 21.7862 196.314 264.988 604.971 -75.3104 287.671 -32.4979 -965.337 PRESSAVG: 2069500 619.359 36.4871 258.957 36.4871 527.191 -52.9554 268.804 -43.99 -1080.54 GPRESSAVG: 2069500 615.369 49.9196 245.12 25.0934 518.094 -57.1218 280.204 -42.1537 -1081.52 ENERGY: 2069500 6396.6881 12259.2801 5029.4764 279.0955 -113306.0154 1301.8407 1.7435 0.0000 35146.2557 -52891.6355 307.9296 -88037.8912 -52705.7641 309.2406 -11996.0026 129.8158 457053.4966 22.0029 17.3157 SMD 2069600 -16.4698 -4.65955 -15.199 0 0 -41.3227 PRESSURE: 2069600 -11593.4 290.476 210.209 290.476 -11322 21.5134 229.079 45.0934 -13252.3 GPRESSURE: 2069600 371.513 226.984 244.712 155.476 416.082 -39.1635 27.6839 -27.1201 -1432.73 PRESSAVG: 2069600 553.743 75.9469 323.43 75.9469 611.8 23.9586 340.202 46.9138 -1216.38 GPRESSAVG: 2069600 557.587 68.8318 336.239 79.7273 597.742 33.053 333.407 31.3216 -1210.18 ENERGY: 2069600 6405.2133 12214.2768 5019.4062 240.5626 -113373.6434 1247.6980 4.2966 0.0000 35204.2312 -53037.9586 308.4376 -88242.1899 -52848.7877 308.9716 -12055.8828 -215.0444 457017.8973 -16.9451 -18.2831 SMD 2069700 -16.7656 -4.74173 -15.4333 0 -0 39.6959 PRESSURE: 2069700 -11501.8 500.414 493.6 500.414 -11569.5 -145.186 509.856 -126.63 -13284.4 GPRESSURE: 2069700 369.38 298.922 535.265 298.258 313.471 -193.931 212.023 -24.1705 -1319.49 PRESSAVG: 2069700 549.58 66.7628 256.258 66.7628 629.715 48.4806 276.319 67.8583 -1197.56 GPRESSAVG: 2069700 549.353 68.4494 256.216 76.5568 644.979 51.6322 274.078 72.1607 -1200.26 ENERGY: 2069700 6353.6839 12322.9086 5037.8614 223.6247 -113447.5387 1250.6985 3.5835 0.0000 35253.3961 -53001.7821 308.8683 -88255.1782 -52813.7775 308.9833 -12118.5644 -212.2126 456914.0780 -6.0889 -1.9776 SMD 2069800 -17.1528 -4.60051 -15.19 0 0 -45.1654 PRESSURE: 2069800 -11530.4 190.903 438.77 190.903 -11376.7 192.895 454.696 206.249 -13473.4 GPRESSURE: 2069800 147.398 34.005 222.084 110.582 543.062 198.449 123.471 70.6081 -1494.1 PRESSAVG: 2069800 646.516 196.872 321.14 196.872 669.398 -79.3426 336.754 -67.2874 -1258.43 GPRESSAVG: 2069800 656.239 196.56 303.199 189.576 671.833 -89.7913 342.214 -57.3433 -1263.29 ENERGY: 2069800 6325.8377 12304.8883 5074.7911 243.8752 -113338.7779 1186.4414 2.1720 0.0000 35259.4099 -52941.3623 308.9210 -88200.7722 -52754.1831 309.3597 -12126.8638 -267.8814 457050.2900 19.1630 21.5948 SMD 2069900 -17.3499 -4.70333 -15.3928 0 -0 24.9459 PRESSURE: 2069900 -11214.7 109.843 543.237 109.843 -11871.1 -17.8018 549.48 -0.788102 -13010.8 GPRESSURE: 2069900 718.07 258.131 127.058 143.954 638.771 233.62 227.869 -29.0604 -1019.06 PRESSAVG: 2069900 542.226 167.491 265.896 167.491 502.85 -31.5715 276.478 -15.6088 -1114.85 GPRESSAVG: 2069900 543.598 168.01 285.868 164.136 509.639 -27.0628 268.172 -23.3867 -1109.4 ENERGY: 2069900 6363.7962 12231.8774 5019.7980 274.5068 -113705.3985 1457.4139 0.9241 0.0000 35390.8607 -52966.2215 310.0727 -88357.0822 -52776.8158 308.8059 -12032.2065 112.5948 456511.7635 -23.2568 -18.7199 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2070000 -17.061 -4.81633 -15.2822 0 0 -13.8251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2070000 -11478.8 -85.1549 169.59 -85.1549 -12467.5 66.4279 175.974 82.0444 -13317.3 GPRESSURE: 2070000 777.626 77.2328 48.6515 -116.125 193.169 77.6808 72.5221 4.47742 -1210.03 PRESSAVG: 2070000 672.42 174.719 301.159 174.719 447.778 -75.0311 309.173 -58.6498 -1175.18 GPRESSAVG: 2070000 672.789 182.085 294.601 176.849 449.401 -80.2308 316.487 -63.2867 -1178.11 TIMING: 2070000 CPU: 18594.5, 0.0228973/step Wall: 18594.5, 0.0228973/step, 33.004 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070000 6360.0997 12281.4392 5087.7409 232.9721 -113677.0556 1474.5131 1.2937 0.0000 35249.0149 -52989.9821 308.8299 -88238.9971 -52803.2580 309.1378 -12421.2041 -79.7443 456673.2809 -18.3288 -18.6402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2070000 WRITING COORDINATES TO DCD FILE AT STEP 2070000 WRITING COORDINATES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART VELOCITIES SMD 2070100 -17.1847 -4.42206 -14.8845 0 0 -152.323 PRESSURE: 2070100 -11771.8 19.4903 269.97 19.4903 -12309.7 -38.3762 280.811 -31.7297 -13873 GPRESSURE: 2070100 512.86 -74.2585 221.199 -69.687 204.694 -199.013 208.678 73.4272 -1670.16 PRESSAVG: 2070100 671.466 44.6158 206.526 44.6158 470.917 -81.7175 213.247 -70.1383 -1030.03 GPRESSAVG: 2070100 668.12 44.0516 204.958 44.4367 467.732 -82.1597 213.586 -58.8067 -1036.18 ENERGY: 2070100 6374.7901 12296.5388 4995.2760 227.8373 -113466.4787 1319.9181 1.8516 0.0000 35231.6371 -53018.6296 308.6777 -88250.2667 -52832.7198 308.8499 -12651.5177 -317.5350 456347.3392 37.4498 33.2243 SMD 2070200 -16.937 -3.9605 -15.1075 0 0 -75.2078 PRESSURE: 2070200 -11345.5 280.776 481.378 280.776 -12085.9 -81.5239 492.724 -68.169 -13699.3 GPRESSURE: 2070200 612.975 150.046 297.534 208.124 504.376 -23.2873 516.117 64.1051 -1491.2 PRESSAVG: 2070200 732.677 135.521 180.261 135.521 566.151 -42.2966 190.283 -35.7251 -1259.66 GPRESSAVG: 2070200 725.78 127.049 184.633 138.142 560.373 -46.5186 184.505 -42.0351 -1261.06 ENERGY: 2070200 6382.5008 12254.1541 5025.3257 254.6372 -113363.6300 1274.8084 3.1242 0.0000 35056.9117 -53112.1678 307.1469 -88169.0795 -52925.7381 308.5404 -12376.9242 -124.6169 456595.2635 13.0561 8.3634 SMD 2070300 -16.4821 -3.95965 -15.6583 0 -0 115.775 PRESSURE: 2070300 -11365.6 350.011 576.358 350.011 -11280 -388.001 578.823 -384.147 -13243.6 GPRESSURE: 2070300 884.726 191.944 316.678 355.446 972.847 -7.03482 525.086 -108.203 -1170.4 PRESSAVG: 2070300 718.581 0.551085 317.692 0.551085 535.287 -112.019 323.527 -105.053 -1301.42 GPRESSAVG: 2070300 722.676 12.2325 316.385 -5.05594 534.355 -110.735 325.318 -101.579 -1295.2 ENERGY: 2070300 6320.3959 12419.1117 5005.5991 245.4593 -113788.5348 1566.1092 1.9883 0.0000 35094.7183 -53135.1531 307.4781 -88229.8713 -52953.2681 308.0348 -11963.0414 229.0578 455692.3258 -15.8510 -12.7220 SMD 2070400 -16.3577 -4.2842 -15.8768 0 -0 191.333 PRESSURE: 2070400 -10693 134.127 614.332 134.127 -11560.4 -244.948 620.359 -250.02 -13427 GPRESSURE: 2070400 930.812 65.7885 547.549 -8.09607 483.052 -49.8784 258.128 -242.675 -1419.56 PRESSAVG: 2070400 769.417 79.6381 256.254 79.6381 477.123 -143.257 259.255 -145.974 -1273.3 GPRESSAVG: 2070400 774.616 75.9366 246.002 79.3317 474.552 -138.672 264.025 -147.63 -1266.49 ENERGY: 2070400 6370.6972 12278.8818 5002.2734 238.1837 -113392.1305 1236.5456 1.5867 0.0000 35104.3164 -53159.6456 307.5622 -88263.9620 -52967.9900 308.4433 -11893.4558 -1.8981 456007.8432 -8.9189 -5.7743 SMD 2070500 -16.2409 -4.52512 -15.3317 0 -0 1.63268 PRESSURE: 2070500 -10673.5 297.733 307.307 297.733 -11273.5 -98.5381 314.83 -108.099 -13199.3 GPRESSURE: 2070500 976.923 148.194 191.252 112.166 891.125 -4.74295 204.67 -148.983 -1097.37 PRESSAVG: 2070500 857.625 8.90827 284.24 8.90827 493.041 -69.6119 292.153 -76.012 -1311.72 GPRESSAVG: 2070500 849.18 -1.39655 296.946 24.488 497.247 -67.781 287.856 -86.7257 -1305.11 ENERGY: 2070500 6390.5452 12172.7398 4996.7182 227.6793 -113667.2391 1585.6233 1.5694 0.0000 35222.2783 -53070.0855 308.5957 -88292.3639 -52888.3457 308.6509 -11715.4359 256.8918 455197.8696 12.9812 13.7711 SMD 2070600 -16.7534 -4.4349 -14.693 0 0 -220.581 PRESSURE: 2070600 -11680.5 85.3795 555.412 85.3795 -11488.8 -456.857 565.677 -473.429 -13702.4 GPRESSURE: 2070600 560.906 117.834 401.057 139.619 613.036 -377.912 681.926 -341.75 -1323.81 PRESSAVG: 2070600 768.182 75.1175 290.684 75.1175 431.505 -115.446 300.815 -129.088 -1205.06 GPRESSAVG: 2070600 777.85 93.7853 287.913 55.0675 435.417 -110.077 299.239 -130.518 -1211.49 ENERGY: 2070600 6356.2530 12286.7984 4988.8674 236.0854 -113348.0795 1123.4250 1.5604 0.0000 35320.6486 -53034.4413 309.4576 -88355.0898 -52847.5781 309.1522 -12290.5637 -49.9564 455084.3898 -1.7920 0.5936 SMD 2070700 -17.098 -4.06672 -14.7036 0 0 -217.262 PRESSURE: 2070700 -11510.7 -176.632 375.184 -176.632 -11884.2 -353.284 385.553 -368.479 -13682.3 GPRESSURE: 2070700 804 -46.9112 346.942 -13.7646 447.789 -251.973 178.229 -479.708 -1315.9 PRESSAVG: 2070700 806.572 -35.7991 187.309 -35.7991 466.48 -97.6406 197.958 -111.798 -1376.73 GPRESSAVG: 2070700 808.353 -48.2548 181.798 -16.4715 466.23 -108.39 212.803 -106.024 -1379.94 ENERGY: 2070700 6427.6552 12315.2664 5042.0243 255.0489 -113531.2295 1404.3563 1.4660 0.0000 35165.1107 -52920.3016 308.0948 -88085.4124 -52734.8132 309.3881 -12359.0737 -21.3718 454928.9030 -34.5606 -35.1195 SMD 2070800 -17.1606 -3.74171 -14.8661 0 0 -161.157 PRESSURE: 2070800 -11966.9 124.63 378.29 124.63 -11890.3 310.259 400.525 304.541 -13403 GPRESSURE: 2070800 489.971 184.164 452.352 134.077 440.517 285.364 358.146 204.697 -1403.91 PRESSAVG: 2070800 818.321 -36.5372 302.148 -36.5372 479.462 -141.779 319.364 -154.741 -1249.62 GPRESSAVG: 2070800 814.434 -36.9036 307.006 -48.4248 476.775 -140.899 304.258 -153.205 -1252.69 ENERGY: 2070800 6492.5110 12269.1565 4974.5167 247.7526 -113188.9086 1084.4665 2.0993 0.0000 35150.5717 -52967.8343 307.9674 -88118.4061 -52782.4604 309.5366 -12420.0787 -157.8090 455662.5242 16.0560 12.8391 SMD 2070900 -16.8342 -3.41789 -15.1377 0 0 -67.1383 PRESSURE: 2070900 -12085.7 33.7144 -5.65111 33.7144 -11970.8 185.224 7.44968 188.925 -13416.3 GPRESSURE: 2070900 413.257 -145.487 181.032 65.2935 277.622 69.1789 38.3145 111.514 -1446.69 PRESSAVG: 2070900 722.473 1.42915 233.165 1.42915 623.458 -24.3861 248.219 -26.0783 -1347.56 GPRESSAVG: 2070900 717.698 9.24172 233.311 -2.21888 622.915 -28.8872 267.602 -29.7878 -1355.35 ENERGY: 2070900 6447.8785 12381.7018 5028.1306 242.7887 -113353.5318 1202.7028 1.1339 0.0000 35072.1599 -52977.0355 307.2805 -88049.1955 -52793.6045 309.0657 -12490.9264 -251.9374 455309.9309 -0.5439 -4.9136 SMD 2071000 -16.7822 -3.06497 -14.8615 0 0 -163.459 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2071000 -11955.3 -361.938 -103.094 -361.938 -11821.7 -68.1553 -82.787 -69.7463 -13047.7 GPRESSURE: 2071000 351.189 -244.056 -79.8958 -278.296 679.033 -281.734 -118.411 -193.595 -1268.36 PRESSAVG: 2071000 690.115 14.0351 37.3691 14.0351 488.226 -52.7138 62.8339 -52.7454 -1231.08 GPRESSAVG: 2071000 697.124 10.7846 51.3044 21.352 486.651 -45.8206 44.4904 -45.0171 -1228.6 TIMING: 2071000 CPU: 18617.3, 0.022862/step Wall: 18617.3, 0.022862/step, 32.9466 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2071000 6442.5076 12267.9878 5041.5645 240.1685 -113468.5652 1241.2320 1.6338 0.0000 35269.6226 -52963.8483 309.0105 -88233.4709 -52778.2423 309.3738 -12274.8889 -79.3793 455669.5276 -17.5786 -14.9410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2071000 WRITING COORDINATES TO DCD FILE AT STEP 2071000 WRITING COORDINATES TO RESTART FILE AT STEP 2071000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2071000 FINISHED WRITING RESTART VELOCITIES SMD 2071100 -16.288 -2.98591 -14.8089 0 0 -182.06 PRESSURE: 2071100 -11640.8 -399.372 122.7 -399.372 -11872 189.918 143.654 178.396 -13347.7 GPRESSURE: 2071100 489.82 -49.7077 222.517 -124.914 352.948 136.399 179.206 -29.244 -1318.67 PRESSAVG: 2071100 687.845 74.4585 220.363 74.4585 474.632 -124.334 242.167 -132.874 -1217.06 GPRESSAVG: 2071100 677.769 78.0996 206.282 68.931 468.54 -129.291 246.42 -137.254 -1205.45 ENERGY: 2071100 6332.1579 12337.6745 5013.2022 244.1893 -113510.3483 1146.9048 1.9911 0.0000 35443.7700 -52990.4585 310.5363 -88434.2285 -52800.8549 309.3908 -12286.8081 -158.6353 456364.0526 -18.1958 -19.7146 SMD 2071200 -16.2506 -2.79275 -14.5794 0 0 -262.129 PRESSURE: 2071200 -11184.3 -60.2071 52.4498 -60.2071 -11416 -289.766 77.0594 -297.94 -12815.2 GPRESSURE: 2071200 653.953 84.5257 312.342 35.4821 725.111 -238.502 293.285 -167.731 -988.669 PRESSAVG: 2071200 611.756 35.0518 186.61 35.0518 504.265 -2.99141 210.022 -14.629 -1115.4 GPRESSAVG: 2071200 618.613 22.2151 191.187 28.4704 505.574 5.24255 201.334 -21.1218 -1125.2 ENERGY: 2071200 6384.9194 12357.3680 5068.4718 239.2262 -113701.3188 1422.7043 2.0829 0.0000 35314.4539 -52912.0922 309.4033 -88226.5461 -52723.0201 309.4606 -11805.1642 130.1316 455518.5031 0.2084 -0.3363 LDB: ============= START OF LOAD BALANCING ============== 18629.6 LDB: ============== END OF LOAD BALANCING =============== 18629.6 SMD 2071300 -16.9494 -2.7935 -14.8155 0 0 -180.456 PRESSURE: 2071300 -11300.1 -360.11 -52.9383 -360.11 -11555.7 304.517 6.39605 282.203 -13273.4 GPRESSURE: 2071300 862.618 -194.239 -14.3454 -343.389 732.671 166.093 45.3576 236.931 -1093.56 PRESSAVG: 2071300 591.768 -78.9363 52.4239 -78.9363 535.103 36.4801 81.4442 26.6134 -1175.48 GPRESSAVG: 2071300 598.734 -66.297 56.5289 -71.2497 541.024 37.0955 89.2928 25.8863 -1163.45 ENERGY: 2071300 6431.5480 12256.3977 5030.0376 246.0257 -113369.3521 1225.7162 2.6953 0.0000 35214.6397 -52962.2919 308.5288 -88176.9316 -52773.0337 308.9701 -12043.0515 167.2438 456023.7446 -16.2043 -7.8966 LDB: ============= START OF LOAD BALANCING ============== 18631.8 LDB: TIME 18631.8 LOAD: AVG 1.51373 MAX 1.56411 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22818 LDB: TIME 18631.8 LOAD: AVG 1.51373 MAX 1.56411 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22818 LDB: ============== END OF LOAD BALANCING =============== 18631.8 SMD 2071400 -16.5484 -3.25424 -15.1886 0 0 -51.1984 PRESSURE: 2071400 -11603.3 171.796 644.172 171.796 -11906.2 24.2868 666.845 16.7809 -13843 GPRESSURE: 2071400 724.454 135.15 478.597 223.784 513.339 -129.818 404.269 -134.586 -1624.63 PRESSAVG: 2071400 697.49 -48.3564 159.01 -48.3564 605.592 -19.6642 193.186 -28.4548 -1332.85 GPRESSAVG: 2071400 694.872 -49.7559 151.35 -48.5955 602.521 -25.8707 187.448 -14.0566 -1338.24 ENERGY: 2071400 6429.2188 12398.9955 5017.7759 248.6348 -113619.2148 1288.4507 2.2165 0.0000 35353.7837 -52880.1389 309.7479 -88233.9226 -52699.9218 309.7272 -12450.8460 -128.9447 455282.0336 -9.9242 -13.6168 SMD 2071500 -16.7195 -3.39407 -15.0432 0 0 -102.056 PRESSURE: 2071500 -11559.9 -57.3149 444.495 -57.3149 -11606.9 -180.568 465.473 -189.884 -13806.1 GPRESSURE: 2071500 816.727 62.6765 309.847 -24.4499 537.067 -114.04 147.943 -5.80022 -1421.45 PRESSAVG: 2071500 858.972 -25.8943 176.16 -25.8943 578.335 37.1552 196.176 28.0791 -1405.13 GPRESSAVG: 2071500 847.552 -38.0842 173.57 -20.3965 572.678 39.2294 189.561 22.1237 -1404.43 ENERGY: 2071500 6458.9794 12371.9663 5023.0025 237.0890 -113230.2754 1104.6736 3.0791 0.0000 35107.0736 -52924.4119 307.5863 -88031.4855 -52743.2272 309.5595 -12324.3140 -22.5528 455459.9819 10.7249 5.2652 SMD 2071600 -16.4866 -3.42314 -14.4913 0 0 -294.126 PRESSURE: 2071600 -11647.9 81.4297 356.397 81.4297 -11799 13.8449 384.652 6.60438 -13587.9 GPRESSURE: 2071600 873.985 96.7606 179.058 132.321 325.798 128.316 403.377 16.8233 -1293.64 PRESSAVG: 2071600 866.061 2.4581 205.472 2.4581 383.999 -0.726186 228.843 -6.1268 -1297.74 GPRESSAVG: 2071600 875.054 7.05888 211.433 -4.71452 386.322 -2.23874 238.676 -5.42535 -1297.15 ENERGY: 2071600 6375.3760 12298.5755 5036.5081 241.3681 -113452.1163 1204.2180 3.8860 0.0000 35386.4703 -52905.7144 310.0342 -88292.1846 -52721.2311 309.3940 -12344.9695 -31.2862 454898.5375 -15.8927 -11.9262 SMD 2071700 -16.6127 -3.65951 -15.0523 0 0 -99.6139 PRESSURE: 2071700 -11596.2 78.2845 242.753 78.2845 -11278.7 -112.941 259.308 -111.632 -13107.9 GPRESSURE: 2071700 784.659 -57.8064 182.99 -55.9143 839.449 -111.348 119.88 -69.8494 -788.896 PRESSAVG: 2071700 779.072 1.19084 239.506 1.19084 452.965 -25.8203 262.308 -27.446 -1328.4 GPRESSAVG: 2071700 783.48 10.513 246.995 5.24458 451.769 -25.5687 260.081 -30.424 -1330.88 ENERGY: 2071700 6345.8545 12448.2865 5073.0443 244.9878 -113517.1034 1172.3139 1.3346 0.0000 35401.9639 -52829.3179 310.1700 -88231.2818 -52639.3596 309.6527 -11994.2551 278.4041 453882.0306 -32.1197 -31.8786 SMD 2071800 -16.3349 -4.15471 -15.1023 0 0 -82.5866 PRESSURE: 2071800 -11059.3 196.797 -133.034 196.797 -11575.9 -115.524 -116.36 -129.523 -13692.3 GPRESSURE: 2071800 1081.6 236.309 139.209 222.616 694.122 10.8681 -5.22526 -132.581 -1415.49 PRESSAVG: 2071800 730.471 49.2308 216.947 49.2308 591.102 -27.8787 232.643 -36.0838 -1224.32 GPRESSAVG: 2071800 720.043 40.166 203.153 50.9316 594.73 -23.1582 243.166 -34.8983 -1226.14 ENERGY: 2071800 6468.4821 12312.3691 5057.7825 246.9383 -113250.8587 1088.5791 1.5753 0.0000 35265.5849 -52809.5474 308.9751 -88075.1324 -52629.7440 309.7953 -12109.1716 120.0789 455625.3384 32.4182 29.5447 SMD 2071900 -16.2522 -4.50637 -15.0459 0 0 -102.525 PRESSURE: 2071900 -11661.2 -149.291 -57.3517 -149.291 -11404.8 -61.7994 -45.0263 -73.4342 -13536.8 GPRESSURE: 2071900 446.473 -29.8431 96.1722 -17.3686 756.552 -22.0218 9.75777 90.5228 -1442.97 PRESSAVG: 2071900 723.269 93.1612 204.946 93.1612 523.922 -45.962 220.245 -60.1599 -1353.14 GPRESSAVG: 2071900 721.543 97.3967 225.033 88.444 516.496 -51.952 209.149 -56.447 -1356.33 ENERGY: 2071900 6379.4556 12343.3019 5043.0081 257.6252 -113450.6727 1278.7797 1.2063 0.0000 35318.2827 -52829.0132 309.4368 -88147.2959 -52633.0092 309.7647 -12200.9093 -79.9806 455879.8621 -35.3173 -39.4317 SMD 2072000 -16.9502 -4.11925 -15.0319 0 0 -107.726 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2072000 -11455.3 -282.926 363.467 -282.926 -11487.6 -266.518 373.289 -269.357 -13166 GPRESSURE: 2072000 668.564 -301.208 219.83 -231.932 666.604 -176.321 439.748 -98.0566 -1099.3 PRESSAVG: 2072000 650.729 137.107 285.014 137.107 571.633 0.79143 294.378 -7.60178 -1233.28 GPRESSAVG: 2072000 646.854 138.939 271.389 137.076 585.033 2.70983 301.498 -19.101 -1232.76 TIMING: 2072000 CPU: 18640.3, 0.0229455/step Wall: 18640.3, 0.0229455/step, 33.0606 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2072000 6400.4224 12316.5234 4992.7605 234.0924 -113677.7006 1371.3382 1.2308 0.0000 35481.1165 -52880.2164 310.8635 -88361.3329 -52689.6995 309.7954 -12036.3029 78.6234 455481.7063 -3.6387 -0.2918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2072000 WRITING COORDINATES TO DCD FILE AT STEP 2072000 WRITING COORDINATES TO RESTART FILE AT STEP 2072000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2072000 FINISHED WRITING RESTART VELOCITIES SMD 2072100 -16.7751 -3.73755 -14.9717 0 0 -128.971 PRESSURE: 2072100 -11497.3 442.714 141.841 442.714 -11518.8 -199.943 147.629 -207.599 -12976.6 GPRESSURE: 2072100 582.765 367.323 232.417 528.04 577.495 -277.594 -10.3929 -182.807 -1238.81 PRESSAVG: 2072100 603.878 107.042 236.915 107.042 487.03 -65.6184 245.741 -72.264 -1195.77 GPRESSAVG: 2072100 607.476 92.2271 246.276 109.487 485.348 -69.5705 240.007 -64.0712 -1201.64 ENERGY: 2072100 6393.1223 12231.8852 5106.5304 246.0145 -113476.7118 1276.9687 1.7503 0.0000 35284.2388 -52936.2016 309.1386 -88220.4404 -52750.2676 310.4238 -11997.5479 -26.1818 455224.9639 -34.9533 -36.2721 SMD 2072200 -16.6386 -3.52589 -14.9877 0 0 -123.761 PRESSURE: 2072200 -11484.5 17.1165 31.292 17.1165 -11010 127.807 40.9772 123.945 -12709.8 GPRESSURE: 2072200 376.338 122.997 282.548 123.72 756.007 298.815 45.0513 17.8633 -951.54 PRESSAVG: 2072200 511.073 117.229 246.302 117.229 594.983 -67.1456 252.827 -71.6767 -1119.79 GPRESSAVG: 2072200 515.758 123.962 245.036 110.29 591.658 -62.0296 256.225 -65.9215 -1117.16 ENERGY: 2072200 6368.0583 12399.0536 5049.5924 247.4501 -113284.0345 1045.9976 1.5507 0.0000 35141.2253 -53031.1067 307.8856 -88172.3320 -52836.5693 309.5462 -11734.7381 60.2685 455574.4752 -4.5780 -3.2489 SMD 2072300 -16.5627 -3.13852 -14.7863 0 0 -194.091 PRESSURE: 2072300 -11748.1 202.711 64.344 202.711 -12098.8 -181.353 70.9921 -183.034 -13099.3 GPRESSURE: 2072300 435.561 21.7654 277.472 181.642 441.278 -77.9534 36.2146 -45.74 -1064.93 PRESSAVG: 2072300 588.193 -9.06482 164.539 -9.06482 559.229 44.1165 172.833 36.1918 -1163.2 GPRESSAVG: 2072300 590.481 -9.16918 155.58 -7.86666 564.703 42.9084 173.267 36.721 -1153.09 ENERGY: 2072300 6390.0801 12273.2923 5106.2154 267.5450 -113445.4630 1026.7435 2.0198 0.0000 35321.2285 -53058.3385 309.4626 -88379.5670 -52873.8863 309.9051 -12315.4008 -62.6962 455571.4171 -5.2592 0.6973 SMD 2072400 -16.7228 -2.75203 -14.4912 0 0 -296.968 PRESSURE: 2072400 -11379.9 -27.3169 395.337 -27.3169 -12424.7 -102.969 418.807 -104.375 -13294.8 GPRESSURE: 2072400 811.065 91.4031 337.248 9.09152 491.565 34.4122 269.254 9.25816 -955.096 PRESSAVG: 2072400 593.458 86.1654 238.297 86.1654 490.748 -38.5877 248.357 -36.8256 -1138.69 GPRESSAVG: 2072400 591.204 96.4948 236.467 92.7514 497.494 -45.064 238.409 -44.3889 -1136.04 ENERGY: 2072400 6479.9274 12291.7877 5058.7256 245.0083 -113550.7748 1133.3122 1.2472 0.0000 35267.5952 -53073.1712 308.9927 -88340.7664 -52896.7766 309.9650 -12366.4517 115.8446 455283.9792 -18.1615 -15.7820 SMD 2072500 -16.4006 -3.40222 -14.5763 0 0 -267.753 PRESSURE: 2072500 -12027 393.394 238.798 393.394 -12368.1 -91.7812 253.89 -84.2866 -14026.9 GPRESSURE: 2072500 544.917 246.068 27.3946 401.025 473.085 -20.2921 267.393 -137.307 -1620.11 PRESSAVG: 2072500 610.199 114.495 266.778 114.495 532.956 -23.1446 286.346 -22.0526 -1166.48 GPRESSAVG: 2072500 608.057 106.208 269.327 112.317 531.172 -8.47022 289.644 -27.6504 -1168.79 ENERGY: 2072500 6520.6426 12268.5678 5014.3938 250.8004 -113554.4967 1237.0532 1.6695 0.0000 35218.8949 -53042.4745 308.5661 -88261.3694 -52858.4216 309.8575 -12807.3310 -200.7009 456169.5786 -7.7734 -9.8552 SMD 2072600 -16.7598 -4.19234 -14.7848 0 0 -195.657 PRESSURE: 2072600 -12083.4 -0.382202 314.021 -0.382202 -12215.4 -205.118 327.675 -197.121 -13861.9 GPRESSURE: 2072600 285.26 30.1891 452.352 67.014 115.718 -120.685 122.674 -133.483 -1805.35 PRESSAVG: 2072600 669.104 71.2733 276.7 71.2733 629.877 38.6124 290.013 41.9123 -1354.58 GPRESSAVG: 2072600 674.695 76.5651 280.578 76.6366 616.267 30.271 286.226 48.6203 -1357.18 ENERGY: 2072600 6399.3377 12328.1319 5053.4736 241.8453 -113200.2475 917.2317 1.5568 0.0000 35359.3425 -52899.3280 309.7966 -88258.6705 -52707.2086 309.7210 -12720.2332 -468.1247 455801.2343 -18.5346 -22.0734 SMD 2072700 -16.7995 -4.26386 -14.8555 0 0 -171.428 PRESSURE: 2072700 -11202.2 -204.253 490.748 -204.253 -11287.8 71.1124 505.957 72.5459 -13310.3 GPRESSURE: 2072700 1038.58 34.3562 363.257 -96.6853 888.872 -94.1971 321.873 -79.0335 -1215.25 PRESSAVG: 2072700 635.332 -10.477 234.617 -10.477 536.391 -16.7222 247.755 -12.6649 -1250.95 GPRESSAVG: 2072700 634.319 -9.5344 237.367 -7.40744 538.843 -14.5329 257.849 -16.8931 -1253.85 ENERGY: 2072700 6393.5641 12339.4670 5052.9609 252.4875 -113628.1704 1283.1824 0.8726 0.0000 35468.5182 -52837.1177 310.7531 -88305.6359 -52655.5614 310.3414 -11933.4203 237.4010 454552.6303 -26.4093 -26.8967 SMD 2072800 -16.7414 -3.81668 -14.6108 0 0 -256.778 PRESSURE: 2072800 -12158.2 -90.3187 236.035 -90.3187 -11770.8 162.429 262.912 167.231 -12856 GPRESSURE: 2072800 539.447 101.745 99.9848 -28.1765 641.988 -139.975 104.545 -1.30541 -925.272 PRESSAVG: 2072800 639.217 -3.50127 266.342 -3.50127 648.678 44.7699 285.856 45.9547 -1332.8 GPRESSAVG: 2072800 636.406 -1.94979 264.861 -9.84904 655.827 46.7627 283.293 50.9535 -1335.24 ENERGY: 2072800 6430.3762 12335.0515 5111.6592 243.3272 -113802.6169 1423.1443 2.8179 0.0000 35407.1371 -52849.1036 310.2153 -88256.2407 -52660.6678 310.9911 -12261.6603 85.3879 455308.0276 -14.9693 -14.3343 SMD 2072900 -16.5501 -3.11667 -14.865 0 0 -168.839 PRESSURE: 2072900 -12327.3 -347.445 2.13456 -347.445 -11688.4 -204.343 26.2165 -190.829 -13182.7 GPRESSURE: 2072900 204.975 -29.9188 -66.8328 -81.3817 349.641 43.0624 198.594 -54.0084 -1268.88 PRESSAVG: 2072900 570.315 -98.9629 96.1863 -98.9629 584.758 -36.164 124.25 -27.385 -1138.12 GPRESSAVG: 2072900 566.459 -101.216 97.0318 -100.848 580.583 -26.8094 120.76 -26.0416 -1134.35 ENERGY: 2072900 6466.9911 12225.3106 5089.6635 243.5155 -113335.9194 1128.8317 3.2375 0.0000 35289.9597 -52888.4097 309.1887 -88178.3694 -52699.8087 310.2783 -12399.4681 -238.0879 455962.8727 5.6497 4.2311 SMD 2073000 -16.8803 -2.92401 -14.8357 0 0 -179.372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2073000 -11808.5 -200.307 99.4719 -200.307 -11585.7 -100.814 127.133 -109.775 -12831.5 GPRESSURE: 2073000 400.263 -13.7964 179.892 -50.5857 841.117 34.5968 149.267 -1.68016 -1022.44 PRESSAVG: 2073000 686.886 -16.2877 49.8746 -16.2877 497.725 -22.3212 70.2962 -19.461 -1188.34 GPRESSAVG: 2073000 691.652 -16.4128 41.141 -21.6685 500.373 -28.9882 79.2712 -14.1464 -1189.75 TIMING: 2073000 CPU: 18663.2, 0.022869/step Wall: 18663.2, 0.022869/step, 32.944 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2073000 6364.3658 12303.8695 5045.2608 264.0843 -113745.8069 1399.0314 1.9157 0.0000 35459.2775 -52908.0019 310.6721 -88367.2793 -52715.1708 310.8285 -12075.2292 72.9816 454771.4927 -1.2427 0.7579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2073000 WRITING COORDINATES TO DCD FILE AT STEP 2073000 WRITING COORDINATES TO RESTART FILE AT STEP 2073000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2073000 FINISHED WRITING RESTART VELOCITIES SMD 2073100 -16.7736 -3.80067 -14.9666 0 0 -134.228 PRESSURE: 2073100 -11487.9 -253.952 224.766 -253.952 -12395 -140.396 242.933 -142.736 -13322 GPRESSURE: 2073100 528.773 -41.0357 222.972 -45.2377 332.574 -97.0063 140.263 -5.65923 -1350.17 PRESSAVG: 2073100 641.653 -31.0446 136.595 -31.0446 581.979 -2.1182 156.049 -2.40069 -1252.92 GPRESSAVG: 2073100 635.853 -31.6627 138.988 -28.0013 587.351 -6.23876 161.535 -4.24155 -1253.18 ENERGY: 2073100 6338.0582 12233.6305 5070.8285 258.7278 -113558.0250 1349.1469 2.7814 0.0000 35419.7652 -52885.0865 310.3260 -88304.8517 -52696.1964 310.3511 -12401.6583 -162.9413 455583.7077 -9.7635 -9.9913 SMD 2073200 -16.9787 -4.48266 -14.921 0 0 -150.425 PRESSURE: 2073200 -11657.7 -235.457 36.214 -235.457 -11650.5 -147.676 57.39 -134.762 -13259.5 GPRESSURE: 2073200 471.598 -60.7917 -28.778 -268.515 721.721 -195.628 86.6034 11.4292 -1106.42 PRESSAVG: 2073200 561.864 -70.8813 74.7606 -70.8813 559.22 61.114 95.5889 64.1218 -1161.5 GPRESSAVG: 2073200 564.471 -77.0353 76.2926 -73.2304 560.812 68.5962 92.7473 67.169 -1162.44 ENERGY: 2073200 6386.6288 12335.3309 5076.0749 238.0230 -113255.5719 1170.0976 3.1253 0.0000 35175.9560 -52870.3355 308.1898 -88046.2915 -52683.1453 310.2089 -12189.2463 28.9653 455233.7447 -13.4712 -12.3855 SMD 2073300 -16.9737 -4.97753 -15.2285 0 0 -43.9566 PRESSURE: 2073300 -11838.5 -490.024 69.0382 -490.024 -11642.2 -264.003 86.5578 -255.78 -13761.9 GPRESSURE: 2073300 619.249 -297.607 -15.2617 -276.383 539.577 -282.717 60.0978 -164.364 -1534.65 PRESSAVG: 2073300 565.211 -98.0181 131.275 -98.0181 666.31 67.8737 152.075 78.9068 -1241.95 GPRESSAVG: 2073300 567.788 -93.5316 124.341 -84.6463 661.447 59.6373 142.157 68.2823 -1242.7 ENERGY: 2073300 6460.6559 12322.1025 5049.5580 237.4509 -113514.3265 1108.0439 3.5417 0.0000 35491.3024 -52841.6712 310.9527 -88332.9736 -52654.4692 310.3500 -12414.1993 -125.2733 455166.0537 -3.4760 -4.4869 SMD 2073400 -16.6253 -4.92495 -15.6468 0 -0 101.038 PRESSURE: 2073400 -11740.9 -112.31 244.163 -112.31 -11307.2 -53.5466 261.559 -38.4155 -13209 GPRESSURE: 2073400 587.48 62.7397 77.8886 -187.483 679.214 -20.0092 264.177 -104.92 -1112.58 PRESSAVG: 2073400 545.845 -38.6797 108.171 -38.6797 751.346 -99.701 123.857 -86.8643 -1315.08 GPRESSAVG: 2073400 544.202 -37.1392 110.21 -57.8672 740.03 -97.1637 124.499 -80.0957 -1313.75 ENERGY: 2073400 6393.4988 12428.6122 4991.6819 236.7011 -113617.0539 1291.2406 3.2544 0.0000 35388.2907 -52883.7741 310.0502 -88272.0648 -52699.1546 310.7471 -12085.6904 51.3718 454865.0475 -5.9619 -9.8408 SMD 2073500 -16.7446 -4.44927 -16.0865 0 -0 253.418 PRESSURE: 2073500 -11502.9 72.9753 -118.876 72.9753 -11718.9 -223.126 -104.909 -207.88 -13354.2 GPRESSURE: 2073500 651.815 121.472 61.8351 176.124 412.89 -228.862 236.284 -227.613 -1134.04 PRESSAVG: 2073500 596.19 -30.3475 144.598 -30.3475 644.975 -60.0757 163.113 -44.8737 -1149.38 GPRESSAVG: 2073500 598.812 -31.6006 141.226 -21.6016 659.712 -69.4747 169.515 -43.7432 -1146.85 ENERGY: 2073500 6476.3571 12314.8025 5057.9042 250.3457 -113460.7676 1147.0975 2.9108 0.0000 35436.4223 -52774.9275 310.4719 -88211.3497 -52590.0807 310.6737 -12192.0141 -23.1107 454464.9614 30.5934 37.2249 SMD 2073600 -16.8585 -4.25919 -15.6454 0 -0 99.8376 PRESSURE: 2073600 -11573.4 -225.262 217.58 -225.262 -11697.6 -208.715 231.744 -200.745 -13523.6 GPRESSURE: 2073600 680.634 -373.159 214.366 -89.5542 560.839 13.9153 288.106 -106.56 -1320.31 PRESSAVG: 2073600 598.884 7.47295 128.441 7.47295 623.03 -29.7437 144.489 -19.8024 -1188.11 GPRESSAVG: 2073600 604.112 11.2559 137.138 9.67173 615.499 -29.3111 140.593 -26.2068 -1197.42 ENERGY: 2073600 6465.3869 12458.6225 5037.1766 254.2107 -113601.0641 1395.2765 2.8105 0.0000 35230.3444 -52757.2361 308.6664 -87987.5804 -52578.8670 311.0372 -12264.8930 -26.2809 454469.7808 11.2673 7.3971 SMD 2073700 -16.8378 -4.11232 -15.2891 0 0 -24.2809 PRESSURE: 2073700 -10986.6 -95.3961 141.171 -95.3961 -11200.6 -42.5573 157.943 -37.4909 -13077.2 GPRESSURE: 2073700 1384.49 35.7014 101.246 -70.74 840.426 -87.851 175.945 28.0535 -918.663 PRESSAVG: 2073700 630.353 -48.2136 56.2423 -48.2136 574.823 -105.2 73.4004 -98.6011 -1231.71 GPRESSAVG: 2073700 622.116 -47.9632 49.5769 -57.7435 580.757 -101.414 74.9816 -91.5467 -1225.11 ENERGY: 2073700 6383.3187 12304.4792 4997.2226 253.0006 -113643.9419 1421.8954 3.3607 0.0000 35512.2870 -52768.3777 311.1366 -88280.6647 -52580.0633 310.5279 -11754.8191 435.4189 454413.6792 -8.8462 -7.4125 SMD 2073800 -17.1578 -4.19009 -15.0834 0 0 -96.0901 PRESSURE: 2073800 -12030.9 -279.815 -116.663 -279.815 -11631.7 -178.513 -103.601 -167.901 -13619.6 GPRESSURE: 2073800 266.177 -20.1842 -23.5874 -28.4228 377.525 -38.9823 20.1783 -285.771 -1523.81 PRESSAVG: 2073800 615.529 -42.6242 -6.08258 -42.6242 682.336 -61.6301 9.21355 -53.7661 -1264.7 GPRESSAVG: 2073800 614.741 -43.1959 5.24235 -30.9407 682.066 -61.5101 3.1911 -47.766 -1256.2 ENERGY: 2073800 6341.8140 12416.9373 4966.2404 269.5124 -113618.7184 1342.7814 4.5574 0.0000 35495.6189 -52781.2566 310.9905 -88276.8755 -52590.3638 310.5104 -12427.3791 -293.3700 455734.5904 11.0553 13.5364 SMD 2073900 -17.5141 -4.16253 -15.1773 0 0 -63.8272 PRESSURE: 2073900 -10957 -305.965 237.306 -305.965 -11358.7 3.42967 250.165 19.2807 -12445.8 GPRESSURE: 2073900 1296.84 49.8676 245.284 -57.7742 971.416 163.757 95.6884 243.123 -425.192 PRESSAVG: 2073900 653.524 64.9033 112.825 64.9033 645.725 -21.9287 124.425 -8.19202 -1253.29 GPRESSAVG: 2073900 663.768 58.1634 110.627 60.8223 651.332 -16.4999 115.769 -12.7814 -1267.33 ENERGY: 2073900 6331.9450 12288.2181 5081.7997 225.3850 -113658.4296 1507.6895 3.1074 0.0000 35392.3667 -52827.9183 310.0859 -88220.2850 -52642.3931 310.3236 -11587.1711 614.3538 454730.6018 15.3205 15.9225 SMD 2074000 -16.9366 -4.44097 -15.5335 0 -0 59.5665 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2074000 -11774 -227.359 140.593 -227.359 -12106.2 -202.337 141.842 -192.097 -13604.6 GPRESSURE: 2074000 969.127 139.908 119.232 14.376 235.979 -23.2006 152.372 -27.6232 -1473.2 PRESSAVG: 2074000 764.009 -18.141 198.467 -18.141 578.592 -0.736588 206.108 14.6126 -1336.99 GPRESSAVG: 2074000 769.634 -16.8499 184.906 -19.6533 578.179 -8.16858 216.515 15.6528 -1336.53 TIMING: 2074000 CPU: 18686, 0.0228744/step Wall: 18686, 0.0228744/step, 32.9454 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2074000 6366.7859 12330.2678 4993.1255 241.9192 -113603.0810 1447.0609 3.8822 0.0000 35398.6262 -52821.4132 310.1407 -88220.0395 -52642.3868 310.4639 -12494.9142 -89.3656 455619.0173 1.8713 3.7605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2074000 WRITING COORDINATES TO DCD FILE AT STEP 2074000 WRITING COORDINATES TO RESTART FILE AT STEP 2074000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2074000 FINISHED WRITING RESTART VELOCITIES SMD 2074100 -16.5769 -4.93977 -15.4948 0 -0 45.7771 PRESSURE: 2074100 -12473.2 -627.693 41.43 -627.693 -12070.5 4.41225 51.9282 20.0612 -14064.7 GPRESSURE: 2074100 302.958 -201.664 -50.8896 -130.124 135.034 72.8887 192.936 220.288 -1707.37 PRESSAVG: 2074100 666.943 -44.6452 191.317 -44.6452 728.524 -38.9909 197.639 -29.3533 -1392.32 GPRESSAVG: 2074100 658.846 -40.3181 207.634 -40.1489 718.804 -37.4211 205.987 -31.5789 -1376.82 ENERGY: 2074100 6393.3784 12309.2584 5060.3320 254.9812 -113408.8681 1211.5540 3.2114 0.0000 35311.5180 -52864.6346 309.3776 -88176.1526 -52681.6347 310.5187 -12869.4796 -423.1266 454935.8804 1.0500 0.2767 SMD 2074200 -16.6362 -5.05146 -15.8465 0 -0 167.631 PRESSURE: 2074200 -11540.7 -27.4585 -196.024 -27.4585 -11338.6 -155.439 -192.984 -135.87 -13788.4 GPRESSURE: 2074200 913.827 43.6063 145.121 -23.5074 973.805 15.8044 -77.002 -11.3975 -1198.28 PRESSAVG: 2074200 656.07 -107.473 106.629 -107.473 738.339 45.6841 114.759 61.1491 -1387.5 GPRESSAVG: 2074200 649.2 -109.357 103.163 -115.152 732.806 48.6992 110.221 59.6353 -1391.88 ENERGY: 2074200 6329.0381 12202.3396 5093.4303 265.4880 -113866.3930 1532.2937 3.7866 0.0000 35535.0885 -52904.9282 311.3363 -88440.0167 -52722.1513 310.3617 -12222.5460 229.7840 454594.2678 2.3030 -3.2924 SMD 2074300 -16.3762 -5.31131 -15.5165 0 -0 52.6163 PRESSURE: 2074300 -11722.2 123.705 -246.104 123.705 -11383.9 106.516 -237.25 129.051 -13523.5 GPRESSURE: 2074300 919.718 -31.527 25.2464 -108.776 860.557 73.5895 -145.658 60.0429 -1087.31 PRESSAVG: 2074300 652.16 33.8646 71.4968 33.8646 724.207 -86.5265 77.3617 -67.0238 -1436.09 GPRESSAVG: 2074300 648.321 42.1145 80.7446 21.2979 734.887 -90.6438 75.1109 -70.6409 -1444.19 ENERGY: 2074300 6412.2195 12239.3563 5058.4696 254.9043 -113806.8261 1671.8661 2.5550 0.0000 35273.8889 -52893.5663 309.0479 -88167.4552 -52714.2543 310.7931 -12209.8639 230.9877 453900.1374 -19.9072 -20.3269 SMD 2074400 -16.4479 -5.10708 -14.9818 0 0 -133.462 PRESSURE: 2074400 -11307.3 115.805 69.938 115.805 -11379.9 2.53485 84.64 20.8289 -13427.2 GPRESSURE: 2074400 1159.13 62.9866 119.983 129.75 920.613 74.4625 70.9438 230.592 -1105.86 PRESSAVG: 2074400 779.827 -19.4334 82.0365 -19.4334 787.18 89.2712 92.8367 109.465 -1506.95 GPRESSAVG: 2074400 784.292 -35.984 78.0367 -9.15468 782.53 89.727 87.9032 106.746 -1506.59 ENERGY: 2074400 6347.9095 12323.8876 4989.5352 250.9333 -113836.3172 1446.1837 2.0377 0.0000 35593.6748 -52882.1554 311.8496 -88475.8302 -52696.1029 311.3971 -12038.1348 324.6276 454533.4674 20.0174 20.0765 SMD 2074500 -17.0717 -4.94807 -14.7232 0 0 -223.642 PRESSURE: 2074500 -11688.8 -497.518 -423.485 -497.518 -11081.1 340.388 -403.721 353.107 -13372.1 GPRESSURE: 2074500 632.591 -410.341 -341.552 -506.721 719.92 280.087 -219.285 264.013 -1034.71 PRESSAVG: 2074500 741.677 -85.8842 71.3463 -85.8842 678.612 76.2667 89.0826 94.5803 -1423.03 GPRESSAVG: 2074500 739.206 -73.8013 64.8279 -83.4787 682.563 78.1578 97.4281 100.866 -1428.08 ENERGY: 2074500 6332.9630 12311.7433 5020.2045 257.3458 -113724.6871 1404.1034 1.5894 0.0000 35451.1518 -52945.5859 310.6009 -88396.7377 -52756.7827 310.5926 -12047.3371 105.9351 455281.3624 -0.9140 -2.1030 SMD 2074600 -16.9551 -4.55065 -15.3736 0 -0 1.9348 PRESSURE: 2074600 -11373.8 -122.506 198.771 -122.506 -11198.2 -133.663 213.972 -128.785 -13726.9 GPRESSURE: 2074600 879.562 -70.7988 142.846 -93.4195 730.333 -233.299 150.414 -162.331 -1366.81 PRESSAVG: 2074600 705.191 -63.3332 99.9162 -63.3332 705.374 32.3531 118.631 41.5274 -1373.06 GPRESSAVG: 2074600 705.667 -62.5853 92.8135 -60.8295 706.839 34.9196 112.655 39.4737 -1364.13 ENERGY: 2074600 6392.3244 12249.6879 5027.5516 263.5327 -113651.9781 1408.7043 1.1924 0.0000 35245.2193 -53063.7655 308.7967 -88308.9847 -52874.6413 310.2337 -12099.6206 81.0269 454416.1238 12.5021 16.1259 SMD 2074700 -17.127 -4.01955 -15.6313 0 -0 91.1188 PRESSURE: 2074700 -11365.8 -49.437 286.38 -49.437 -11125.3 -51.1337 296.715 -48.9015 -12947.7 GPRESSURE: 2074700 911.236 15.7571 97.535 -78.2524 841.663 -78.943 254.776 -285.943 -880.073 PRESSAVG: 2074700 634.055 -26.8175 202.492 -26.8175 612.087 40.4856 215.422 42.4376 -1270.97 GPRESSAVG: 2074700 634.129 -31.4515 204.668 -13.6222 619.331 34.8608 209.207 41.7481 -1272.05 ENERGY: 2074700 6398.3814 12288.9358 5061.5271 250.4341 -113625.9123 1362.4775 1.0691 0.0000 35193.5145 -53069.5727 308.3437 -88263.0872 -52887.6202 309.7964 -11812.9443 290.9422 455303.4206 -8.2754 -6.1970 SMD 2074800 -17.175 -3.82713 -15.6848 0 -0 109.35 PRESSURE: 2074800 -11827.5 -692.682 212.136 -692.682 -12109.3 143.232 229.265 151.769 -13741.1 GPRESSURE: 2074800 352.972 -460.211 164.999 -268.568 374.609 -42.0103 175.247 25.8661 -1377.25 PRESSAVG: 2074800 778.378 -133.209 146.825 -133.209 505.316 -16.6325 169.558 -15.1795 -1235.87 GPRESSAVG: 2074800 785.448 -132.647 154.738 -147.51 497.955 -10.3775 177.701 -17.8224 -1235.9 ENERGY: 2074800 6393.9438 12321.2463 5033.0218 221.9100 -113893.1836 1481.6587 2.3455 0.0000 35333.1041 -53105.9534 309.5667 -88439.0576 -52917.4043 309.9754 -12559.3194 -216.5580 454686.3990 15.9424 15.8334 SMD 2074900 -16.6747 -4.01821 -15.2821 0 0 -30.891 PRESSURE: 2074900 -11000 13.7401 595.048 13.7401 -10633.1 168.797 622.353 177.535 -13306.5 GPRESSURE: 2074900 1154.71 42.9883 546.458 74.6104 1334.34 65.3844 534.428 58.5476 -1235.62 PRESSAVG: 2074900 644.045 -52.4868 312.465 -52.4868 645.723 122.065 336.91 131.969 -1320.25 GPRESSAVG: 2074900 644.889 -55.3538 304.643 -44.8086 649.164 117.055 347.487 134.797 -1328.29 ENERGY: 2074900 6342.3330 12247.1320 4992.4657 253.3273 -113707.6186 1514.2041 3.8889 0.0000 35136.2926 -53217.9750 307.8423 -88354.2676 -53033.1582 308.8310 -11646.5293 417.8087 455237.6505 -10.1596 -11.4115 SMD 2075000 -16.7312 -3.78527 -15.2775 0 0 -32.8117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2075000 -11496.4 63.2693 -90.1116 63.2693 -11317.8 344.328 -65.8696 343.374 -13577.9 GPRESSURE: 2075000 486.438 14.0719 68.4007 136.627 812.469 313.335 45.5089 161.239 -1285.96 PRESSAVG: 2075000 728.778 2.6777 197.29 2.6777 606.916 -7.70759 222.95 -7.24281 -1345.83 GPRESSAVG: 2075000 723.134 -0.102933 201.923 -3.48163 606.994 -0.190151 212.749 -15.5936 -1336.43 TIMING: 2075000 CPU: 18709, 0.0229334/step Wall: 18709, 0.0229334/step, 33.0241 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2075000 6276.0753 12242.7145 5039.5590 243.0560 -113700.1425 1201.2260 2.7307 0.0000 35463.1580 -53231.6230 310.7061 -88694.7810 -53041.4462 308.9685 -12130.7355 4.3169 454629.1464 -3.3769 -2.1011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2075000 WRITING COORDINATES TO DCD FILE AT STEP 2075000 WRITING COORDINATES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART VELOCITIES SMD 2075100 -16.4033 -3.47089 -15.1233 0 0 -86.7611 PRESSURE: 2075100 -11804.8 85.4039 82.7827 85.4039 -12438.8 -8.67973 105.525 -7.26539 -13790.3 GPRESSURE: 2075100 394.006 -19.4668 35.7388 67.685 -133.352 21.0345 221.103 -19.6057 -1821.36 PRESSAVG: 2075100 758.313 1.59082 188.85 1.59082 534.886 149.693 210.656 151.506 -1230.23 GPRESSAVG: 2075100 768.759 11.7065 189.451 -5.76989 532.284 144.199 212.604 171.721 -1235.8 ENERGY: 2075100 6276.7301 12283.5291 5003.6593 245.4048 -113549.1876 1146.0075 2.4769 0.0000 35240.4240 -53350.9559 308.7547 -88591.3799 -53165.5002 308.9086 -12677.9780 -520.2342 456031.2320 20.9907 21.7463 SMD 2075200 -16.4916 -3.3773 -15.5488 0 -0 60.7314 PRESSURE: 2075200 -11959.9 -79.3467 423.739 -79.3467 -11799.1 170.832 435.716 175.967 -13490.9 GPRESSURE: 2075200 430.871 -95.0719 293.431 -79.7809 694.973 77.9884 139.259 -18.3372 -1204.2 PRESSAVG: 2075200 662.632 -56.7549 175.091 -56.7549 575.576 31.966 194.823 36.4829 -1274.46 GPRESSAVG: 2075200 660.109 -71.047 176.722 -48.5329 582.909 30.1456 189.649 31.6599 -1280.14 ENERGY: 2075200 6339.6755 12317.2867 5004.0006 259.8327 -113584.9675 1342.2140 1.6764 0.0000 34999.9303 -53320.3513 306.6476 -88320.2816 -53143.9822 308.5693 -12416.6419 -26.1188 454736.9537 -12.0834 -12.3756 LDB: ============= START OF LOAD BALANCING ============== 18721.2 LDB: ============== END OF LOAD BALANCING =============== 18721.2 SMD 2075300 -16.4019 -3.26774 -15.321 0 0 -18.7505 PRESSURE: 2075300 -11957.1 -51.1695 437.037 -51.1695 -11595.3 -167 449.589 -161.069 -14129.9 GPRESSURE: 2075300 494.634 -9.56448 74.6272 54.3412 640.86 -159.864 281.923 -154.075 -1581.79 PRESSAVG: 2075300 626.891 11.1173 133.638 11.1173 611.08 84.719 146.358 87.6882 -1289.82 GPRESSAVG: 2075300 625.791 23.885 131.16 14.7519 610.45 78.983 136.009 76.153 -1292.44 ENERGY: 2075300 6285.8014 12227.8525 5049.2643 250.0931 -113507.7573 1182.8598 1.8166 0.0000 35208.3005 -53301.7691 308.4732 -88510.0697 -53112.8035 308.5886 -12560.7512 -148.7638 454555.5176 -17.2823 -18.7329 LDB: ============= START OF LOAD BALANCING ============== 18723.5 LDB: TIME 18723.5 LOAD: AVG 1.50446 MAX 1.54144 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22243 LDB: TIME 18723.5 LOAD: AVG 1.50446 MAX 1.54144 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22243 LDB: ============== END OF LOAD BALANCING =============== 18723.5 SMD 2075400 -16.308 -3.09669 -15.2508 0 0 -43.4969 PRESSURE: 2075400 -11514.9 -192.854 468.429 -192.854 -11654.2 -115.272 487.194 -102.309 -13808.1 GPRESSURE: 2075400 1039.23 -160.393 382.005 -196.762 454.757 -19.0784 203.3 -8.44236 -1259.9 PRESSAVG: 2075400 802.521 102.094 262.315 102.094 563.024 135.346 275.384 144.498 -1316.18 GPRESSAVG: 2075400 794.61 92.316 260.604 107.622 562.237 135.651 296.243 155.837 -1308.9 ENERGY: 2075400 6440.3743 12122.2877 5046.7406 251.1072 -113657.7567 1371.0382 1.9555 0.0000 35027.5186 -53396.7346 306.8893 -88424.2532 -53216.7076 307.9958 -12325.7223 78.0292 454724.3427 16.4547 15.9839 SMD 2075500 -16.7577 -3.19105 -15.1319 0 0 -85.1381 PRESSURE: 2075500 -12699.4 221.713 561.803 221.713 -11947 -17.7262 575.334 -3.94267 -13538.5 GPRESSURE: 2075500 77.583 110.851 372.098 241.337 174.366 96.8679 367.76 -93.8178 -1234.49 PRESSAVG: 2075500 699.097 73.6334 274.418 73.6334 581.94 85.2931 290.618 96.6432 -1216.17 GPRESSAVG: 2075500 691.371 72.4276 273.82 74.5922 577.839 89.9888 279.275 98.3068 -1210.66 ENERGY: 2075500 6393.0466 12282.1388 5030.0126 269.3628 -113762.4977 1236.6916 1.1623 0.0000 35144.0610 -53406.0219 307.9104 -88550.0829 -53223.2608 308.2706 -12728.2934 -327.5121 454723.3964 21.6226 19.5175 SMD 2075600 -16.2858 -3.34901 -15.1515 0 0 -78.6893 PRESSURE: 2075600 -12559.5 -67.7136 40.4633 -67.7136 -11945.9 309.654 49.3041 308.618 -13553.5 GPRESSURE: 2075600 201.802 25.8217 128.651 174.314 290.945 336.652 379.566 286.291 -1372.56 PRESSAVG: 2075600 728.149 127.233 255.575 127.233 527.275 138.553 267.852 145.053 -1196.87 GPRESSAVG: 2075600 748.053 139.411 258.031 117.911 529.652 148.561 263.379 131.303 -1211.91 ENERGY: 2075600 6373.9677 12251.3959 5017.3178 247.8291 -113663.2320 1152.8353 0.4583 0.0000 35145.7698 -53473.6581 307.9254 -88619.4279 -53296.2192 308.3642 -12686.3245 -293.2715 455371.5167 19.5169 21.9331 SMD 2075700 -16.5314 -3.43014 -15.1166 0 0 -91.1559 PRESSURE: 2075700 -11576.8 265.89 355.155 265.89 -11194.5 287.956 355.466 292.756 -13081.3 GPRESSURE: 2075700 735.72 249.279 526.497 107.05 1013.25 151.894 381.839 -15.3648 -1004.3 PRESSAVG: 2075700 700.477 102.033 172.193 102.033 664.501 46.9553 177.685 50.8716 -1323.29 GPRESSAVG: 2075700 686.533 106.192 175.019 104.213 664.51 37.1834 187.727 48.2995 -1316.49 ENERGY: 2075700 6321.4412 12232.3002 5135.0747 234.9111 -113943.5863 1538.8827 0.8919 0.0000 34977.2066 -53502.8780 306.4485 -88480.0846 -53319.0554 307.4992 -11950.8618 248.2232 454606.6176 13.8964 11.5194 SMD 2075800 -16.8874 -3.34864 -15.0661 0 0 -109.031 PRESSURE: 2075800 -12031.6 430.003 415.379 430.003 -11601.5 62.2417 416.921 69.0266 -13652.4 GPRESSURE: 2075800 422.634 339.234 350.78 78.2742 805.472 -98.343 322.148 -50.0394 -1340.3 PRESSAVG: 2075800 512.559 174.28 253.797 174.28 658.58 136.044 256.333 141.157 -1281.63 GPRESSAVG: 2075800 513.726 172.535 252.499 176.864 650.303 140.031 254.899 147.813 -1277.95 ENERGY: 2075800 6322.7610 12270.2383 5049.7577 247.9743 -113714.6250 1320.4852 0.5270 0.0000 35032.1472 -53470.7342 306.9299 -88502.8814 -53279.4159 306.9942 -12428.4883 -37.3994 455319.2490 -36.8310 -37.9741 SMD 2075900 -16.4251 -3.09386 -15.1155 0 0 -92.2259 PRESSURE: 2075900 -11488.2 -58.7081 441.22 -58.7081 -11281 69.9623 448.176 78.637 -13128 GPRESSURE: 2075900 725.181 187.051 416.531 -128.592 840.989 -126.175 403.474 -66.7585 -998.075 PRESSAVG: 2075900 545.378 134.914 239.32 134.914 655.385 64.3526 241.733 71.4221 -1171.3 GPRESSAVG: 2075900 542.859 133.832 239.931 139.1 661.14 69.8789 236.928 65.1616 -1172.64 ENERGY: 2075900 6283.0917 12203.6693 4985.6992 230.2060 -113593.2888 1298.3300 1.0634 0.0000 35120.6031 -53470.6260 307.7049 -88591.2292 -53292.3923 307.4266 -11965.7605 189.3651 456186.1238 9.8205 10.4541 SMD 2076000 -17.2161 -3.18095 -14.8673 0 0 -178.819 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2076000 -11760.4 -202.746 191.562 -202.746 -12115.8 355.533 228.88 366.808 -13066.6 GPRESSURE: 2076000 506.756 -68.871 197.007 73.5242 217.173 253.331 231.702 351.363 -1218.35 PRESSAVG: 2076000 492.493 135.733 253.759 135.733 743.042 155.145 269.486 172.269 -1202.08 GPRESSAVG: 2076000 500.759 131.645 254.433 134.868 747.507 141.975 263.663 188.5 -1211.46 TIMING: 2076000 CPU: 18732, 0.0230029/step Wall: 18732, 0.0230029/step, 33.1177 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2076000 6328.2641 12195.3126 4975.4654 241.1539 -113637.8452 1342.6111 2.5634 0.0000 35115.9470 -53436.5277 307.6641 -88552.4747 -53252.9614 307.5152 -12314.2666 -164.8080 456302.4549 11.1526 12.2673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2076000 WRITING COORDINATES TO DCD FILE AT STEP 2076000 WRITING COORDINATES TO RESTART FILE AT STEP 2076000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2076000 FINISHED WRITING RESTART VELOCITIES SMD 2076100 -16.5771 -3.48063 -14.5551 0 0 -287.596 PRESSURE: 2076100 -11691.6 -233.67 -211.151 -233.67 -12049.8 406.453 -194.415 420.369 -13248 GPRESSURE: 2076100 492.981 -110.403 -183.452 -103.081 607.432 375.469 -104.773 255.847 -1150.31 PRESSAVG: 2076100 495.15 155.737 60.8577 155.737 651.452 140.225 80.6895 156.833 -1111.28 GPRESSAVG: 2076100 489.157 162.577 67.8472 142.429 654.663 146.804 90.5983 156.257 -1107.7 ENERGY: 2076100 6343.4692 12177.1925 4991.7851 249.9844 -113643.2240 1375.2886 1.6989 0.0000 35023.4444 -53480.3608 306.8536 -88503.8052 -53297.7170 307.9858 -12329.7940 -16.6338 455976.4716 11.7741 12.0413 SMD 2076200 -16.6149 -3.64484 -14.8068 0 0 -200.531 PRESSURE: 2076200 -11020 428.038 -49.4342 428.038 -11485.2 368.907 -37.6458 372.412 -12910 GPRESSURE: 2076200 1197.03 287.798 66.448 309.257 886.585 402.376 -47.4 235.823 -814.946 PRESSAVG: 2076200 701.224 222.926 49.195 222.926 579.029 66.8009 65.0676 73.7261 -1244.3 GPRESSAVG: 2076200 704.474 214.843 40.8223 220.352 578.668 59.639 61.6786 71.9728 -1241.75 ENERGY: 2076200 6245.5348 12270.5257 4991.1910 244.5977 -113927.2838 1658.0784 0.5525 0.0000 35057.4048 -53459.3988 307.1512 -88516.8037 -53273.9708 307.6076 -11805.0583 422.8910 455972.2865 11.9851 13.7981 SMD 2076300 -17.1149 -3.66446 -15.2098 0 0 -60.8595 PRESSURE: 2076300 -11549.6 523.038 -14.0102 523.038 -12352.5 -112.381 -7.74513 -107.798 -13972 GPRESSURE: 2076300 476.213 271.199 1.12901 251.304 94.9938 -8.43606 86.6452 44.9857 -1761.03 PRESSAVG: 2076300 527.249 157.339 92.1898 157.339 616.477 26.5162 100.754 32.1436 -1090.77 GPRESSAVG: 2076300 535.195 160.844 93.6449 169.784 603.223 35.1913 114.484 30.0123 -1092.86 ENERGY: 2076300 6328.0221 12286.6059 4963.3259 254.5720 -113803.1977 1332.7350 0.8208 0.0000 35278.2881 -53358.8279 309.0864 -88637.1160 -53160.8628 308.2586 -12624.7124 -396.6093 456702.7391 17.6522 15.1876 SMD 2076400 -17.0436 -3.93661 -15.5934 0 -0 72.0656 PRESSURE: 2076400 -11287.2 681.556 -93.9713 681.556 -11196.9 210.415 -92.2329 210.57 -13009 GPRESSURE: 2076400 970.886 353.422 -71.375 284.972 1074.19 -6.40158 -96.145 -71.1887 -811.313 PRESSAVG: 2076400 658.922 196.868 74.2304 196.868 527.414 44.834 76.6167 44.8519 -1110 GPRESSAVG: 2076400 652.316 189.749 71.43 185.016 541.02 47.6434 64.3492 46.2763 -1113.29 ENERGY: 2076400 6285.3963 12142.1238 5020.8093 246.2745 -113844.3078 1600.3840 1.9462 0.0000 35112.3845 -53434.9893 307.6329 -88547.3737 -53245.8928 307.8063 -11831.0262 411.2536 456243.5313 25.4456 26.6831 SMD 2076500 -16.7991 -4.12698 -15.196 0 0 -66.3644 PRESSURE: 2076500 -11196 443.391 -215.263 443.391 -11508.2 90.2567 -205.054 87.8012 -13410.4 GPRESSURE: 2076500 1193.55 292.535 -173.068 183.125 349.353 107.661 -154.549 98.3265 -1110.88 PRESSAVG: 2076500 604.208 226.66 57.459 226.66 458.44 40.639 65.6856 39.8342 -1101.2 GPRESSAVG: 2076500 604.449 225.925 62.0804 227.717 456.946 36.2971 69.2166 31.6394 -1098.73 ENERGY: 2076500 6336.0191 12217.6139 5046.9789 238.5776 -114168.1352 1779.5550 1.8336 0.0000 35164.6706 -53382.8864 308.0910 -88547.5571 -53202.2840 307.6886 -12038.2110 144.0054 457097.3997 -12.8515 -12.4464 SMD 2076600 -16.7636 -4.31209 -15.4482 0 -0 20.9216 PRESSURE: 2076600 -12100.2 218.645 129.531 218.645 -11506.8 315.226 141.871 316.77 -12887.1 GPRESSURE: 2076600 475.037 27.6094 162.284 3.92314 488.707 402.378 92.0799 298.489 -802.346 PRESSAVG: 2076600 654.228 146.901 163.053 146.901 474.84 17.07 174.157 17.9889 -1162.53 GPRESSAVG: 2076600 647.908 154.608 171.686 150.689 477.053 10.8123 167.333 27.5644 -1163.48 ENERGY: 2076600 6388.5158 12343.8861 5041.4315 256.1428 -113674.5218 1303.7240 2.3569 0.0000 34945.4128 -53393.0520 306.1700 -88338.4647 -53215.1825 307.7346 -12164.7023 53.7995 457480.7264 -11.1542 -12.8381 SMD 2076700 -16.7503 -4.23215 -15.1807 0 0 -72.3685 PRESSURE: 2076700 -11723.9 174.564 -72.8668 174.564 -11306.2 -185.132 -59.0846 -188.951 -12948.1 GPRESSURE: 2076700 839.217 49.6994 -77.1056 231.553 1144.67 10.3347 -11.2517 -23.0642 -805.946 PRESSAVG: 2076700 543.344 123.67 227.069 123.67 541.064 47.9461 240.616 50.4083 -1072.04 GPRESSAVG: 2076700 545.221 120.297 215.781 128.523 539.625 53.9783 246.402 46.0101 -1066.2 ENERGY: 2076700 6331.2680 12263.9892 5017.2924 231.0700 -113990.9942 1727.8011 2.4553 0.0000 35097.3984 -53319.7198 307.5016 -88417.1182 -53131.9048 307.9777 -11992.7239 392.6483 456849.6403 4.1213 6.2163 SMD 2076800 -16.742 -3.75568 -15.0217 0 0 -127.959 PRESSURE: 2076800 -12005.9 220.531 158.584 220.531 -11591.4 92.5714 167.233 85.717 -12886.7 GPRESSURE: 2076800 525.027 19.6038 48.3139 160.799 635.715 -125.843 78.772 223.54 -981.237 PRESSAVG: 2076800 552.398 209.824 243.665 209.824 604.454 -27.6457 254.417 -35.8556 -1199.19 GPRESSAVG: 2076800 553.939 209.604 246.15 218.969 598.822 -24.4547 244.629 -35.5458 -1201.33 ENERGY: 2076800 6338.4448 12288.8145 4979.2745 252.5674 -113720.8500 1416.4626 1.7161 0.0000 35000.1967 -53443.3734 306.6500 -88443.5700 -53256.4550 308.0992 -12161.3490 59.8352 457150.1528 -14.1137 -16.1903 SMD 2076900 -16.9647 -3.26054 -15.646 0 -0 88.5752 PRESSURE: 2076900 -12302.1 595.94 -116.08 595.94 -12030.6 73.4097 -114.252 73.4958 -13723.4 GPRESSURE: 2076900 493.142 14.0077 -50.4859 262.371 372.834 -31.5422 84.6112 65.2992 -1229.84 PRESSAVG: 2076900 603.027 143.064 165.734 143.064 510.218 90.2073 171.525 87.7237 -1013 GPRESSAVG: 2076900 606.995 142.269 156.581 129.404 514.467 77.8579 188.098 92.9352 -1018.18 ENERGY: 2076900 6398.3354 12213.0703 5005.5233 268.1568 -113997.0833 1502.4282 1.0959 0.0000 35181.5055 -53426.9679 308.2385 -88608.4734 -53241.4765 307.9600 -12685.3744 -121.2876 456204.7853 33.4153 34.4262 SMD 2077000 -16.5966 -2.62514 -15.9689 0 -0 200.426 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2077000 -11991.1 119.099 284.736 119.099 -12137.2 598.028 283.725 600.537 -13290.4 GPRESSURE: 2077000 322.577 90.8958 333.002 -10.9703 255.471 355.71 76.4879 159.639 -1368.78 PRESSAVG: 2077000 533.617 192.471 192.595 192.471 567.369 47.2212 192.133 45.6688 -1086.36 GPRESSAVG: 2077000 535.248 192.515 201.049 193.154 557.094 57.9453 187.968 39.828 -1086.49 TIMING: 2077000 CPU: 18754.9, 0.0229784/step Wall: 18754.9, 0.0229784/step, 33.0761 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2077000 6396.6612 12302.6001 5016.9803 263.3787 -113498.6693 1252.1759 1.0764 0.0000 34840.8223 -53424.9743 305.2536 -88265.7966 -53252.8594 307.6613 -12472.8877 -263.5757 457749.8032 4.8748 1.9508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2077000 WRITING COORDINATES TO DCD FILE AT STEP 2077000 WRITING COORDINATES TO RESTART FILE AT STEP 2077000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2077000 FINISHED WRITING RESTART VELOCITIES SMD 2077100 -16.6295 -2.70191 -15.2815 0 0 -38.718 PRESSURE: 2077100 -11462.5 478.064 19.8105 478.064 -11627.1 253.299 29.6794 250.338 -12704.1 GPRESSURE: 2077100 730.318 310.998 109.039 476.336 392.472 204.535 51.0486 113.834 -868.627 PRESSAVG: 2077100 451.05 313.655 180.444 313.655 528.905 144.233 185.413 145.684 -973.091 GPRESSAVG: 2077100 443.234 324.207 174.423 321.858 529.697 135.068 187.089 149.522 -971.27 ENERGY: 2077100 6345.1314 12227.6892 4993.3599 249.4982 -113720.5676 1461.3899 1.3812 0.0000 34929.7918 -53512.3260 306.0331 -88442.1179 -53328.8082 307.0844 -11931.2337 84.7209 456607.8009 2.2882 0.5535 SMD 2077200 -16.5683 -2.99262 -15.015 0 0 -131.651 PRESSURE: 2077200 -12258.5 -131.285 293.763 -131.285 -11307.4 329.382 307.685 338.082 -13148.2 GPRESSURE: 2077200 435.688 -249.081 402.38 -73.4308 880.982 76.6984 353.754 132.21 -1132.2 PRESSAVG: 2077200 420.742 196.42 232.605 196.42 512.819 60.862 247.045 58.9057 -955.087 GPRESSAVG: 2077200 434.262 188.375 242.533 196.791 516.901 68.5961 244.856 48.9699 -953.161 ENERGY: 2077200 6451.6540 12248.5336 5013.6191 246.6612 -113997.7957 1444.8587 1.6148 0.0000 35170.5619 -53420.2923 308.1426 -88590.8542 -53239.8906 308.2758 -12238.0608 61.4893 456073.3495 -7.1752 -0.6662 SMD 2077300 -16.3443 -3.15664 -15.3081 0 0 -30.2036 PRESSURE: 2077300 -11872.5 437.665 -84.3601 437.665 -11520.8 481.822 -73.2516 500.392 -13046.4 GPRESSURE: 2077300 590.441 204.601 -86.9613 323.138 586.859 237.482 -27.2185 96.9149 -987.1 PRESSAVG: 2077300 605.872 155.504 227.24 155.504 535.664 120.441 240.276 131.826 -1116.61 GPRESSAVG: 2077300 596.926 158.857 226.481 152.954 541.558 130.645 240.52 135.372 -1105.47 ENERGY: 2077300 6303.2466 12264.0764 5011.1828 281.0175 -114114.1516 1625.4714 1.4900 0.0000 35190.3308 -53437.3360 308.3158 -88627.6668 -53250.4487 308.6926 -12146.5694 63.3998 455837.1857 8.3096 11.0060 SMD 2077400 -16.2878 -3.07787 -15.3353 0 0 -21.0981 PRESSURE: 2077400 -11853.3 24.0007 342.287 24.0007 -11724.7 182.79 358.525 204.507 -13961.5 GPRESSURE: 2077400 410.61 246.873 353.365 105.662 516.835 67.6012 123.226 56.0228 -1817.11 PRESSAVG: 2077400 601.385 162.452 191.191 162.452 596.665 180.875 202.434 204.33 -1127.57 GPRESSAVG: 2077400 586.913 167.919 184.235 161.861 592.161 171.47 200.101 207.506 -1137.45 ENERGY: 2077400 6335.0627 12288.2814 5025.0439 258.5270 -113541.6764 1091.4815 2.3404 0.0000 35109.6729 -53431.2664 307.6091 -88540.9393 -53248.6690 307.5430 -12513.1946 -296.5540 457170.1301 23.4926 13.8734 SMD 2077500 -16.8791 -3.28858 -15.298 0 0 -34.3804 PRESSURE: 2077500 -11767 127.04 318.349 127.04 -11531.7 108.161 335.533 129.661 -13374.9 GPRESSURE: 2077500 580.526 71.866 263.94 206.4 779.519 80.5875 228.123 23.6845 -1111.05 PRESSAVG: 2077500 561.748 27.54 233.938 27.54 626.01 211.935 251.829 235.166 -1261.56 GPRESSAVG: 2077500 577.432 19.9737 233.687 28.2944 621.663 215.495 250.323 240.792 -1263.12 ENERGY: 2077500 6292.9264 12351.7352 5050.1190 249.4960 -113717.6696 1549.6107 2.3721 0.0000 34812.2289 -53409.1813 305.0031 -88221.4102 -53226.5023 307.4821 -12224.5239 82.9981 456008.0153 -24.5998 -21.3413 SMD 2077600 -16.7296 -3.41362 -15.0354 0 0 -125.95 PRESSURE: 2077600 -11508.4 -14.8582 -21.7291 -14.8582 -11057.6 656.715 -4.00213 675.977 -13117.1 GPRESSURE: 2077600 738.082 -86.6133 71.2755 87.8532 830.498 350.735 190.706 386.033 -1031.94 PRESSAVG: 2077600 525.848 64.5062 134.393 64.5062 571.896 262.29 151.936 282.099 -1159.77 GPRESSAVG: 2077600 520.585 54.5117 139.673 63.1491 569.143 264.302 153.318 274.402 -1151.83 ENERGY: 2077600 6325.6934 12327.6689 5117.8189 263.1687 -113748.9467 1369.1305 2.0468 0.0000 34924.2825 -53419.1370 305.9848 -88343.4195 -53233.3785 307.6906 -11894.3630 178.8798 456167.0013 -20.6760 -20.7011 SMD 2077700 -16.3735 -3.51681 -15.1871 0 0 -73.6159 PRESSURE: 2077700 -11650 159.831 -88.5127 159.831 -11217 211.739 -73.925 238.038 -13729.8 GPRESSURE: 2077700 514.098 146.923 180.527 -215.353 896.09 121.629 246.8 121.904 -1492.03 PRESSAVG: 2077700 682.888 50.7145 182.819 50.7145 701.568 197.741 199.95 222.413 -1290.96 GPRESSAVG: 2077700 674.503 64.274 176.845 45.7619 710.442 190.941 208.8 225.792 -1301.04 ENERGY: 2077700 6338.8609 12257.3787 5086.8797 247.2046 -113890.0199 1566.9758 2.8778 0.0000 34967.1413 -53422.7011 306.3603 -88389.8424 -53241.8752 307.7262 -12198.9393 -27.2794 455017.2870 31.1648 27.9697 SMD 2077800 -16.1667 -3.68178 -15.5227 0 -0 42.6414 PRESSURE: 2077800 -11839.9 -23.8683 253.477 -23.8683 -10861.8 110.029 263.633 129.61 -12912.8 GPRESSURE: 2077800 977.346 182.752 345.199 274.223 1385.11 52.331 432.417 200.727 -609.991 PRESSAVG: 2077800 504.824 -23.1077 206.064 -23.1077 747.761 240.834 216.776 263.624 -1254.11 GPRESSAVG: 2077800 520.76 -25.417 209.295 -9.14677 752.085 242.657 201.663 258.245 -1249.27 ENERGY: 2077800 6371.9408 12225.8329 5058.0261 271.9381 -113973.0241 1501.1187 2.7349 0.0000 35123.9422 -53417.4905 307.7341 -88541.4328 -53228.3603 307.9822 -11871.4853 584.1534 455076.7471 -0.5081 7.8595 SMD 2077900 -16.6604 -4.06948 -15.3384 0 0 -21.7485 PRESSURE: 2077900 -11727.3 156.262 163.589 156.262 -11432.1 236.07 169.446 255.456 -13520.7 GPRESSURE: 2077900 531.825 20.4824 127.025 136.7 597.907 66.1733 211.171 -52.9135 -1494.96 PRESSAVG: 2077900 598.135 118.044 270.523 118.044 723.874 192.635 278.18 209.375 -1284.07 GPRESSAVG: 2077900 594.892 122.673 271.054 112.759 717.075 196.306 287.915 221.859 -1282.9 ENERGY: 2077900 6315.6959 12326.6516 5048.0554 240.6672 -113660.6339 1048.6335 3.4670 0.0000 35205.3590 -53472.1043 308.4475 -88677.4633 -53283.5715 308.1090 -12226.6982 -121.7440 456008.3538 12.6462 9.6900 SMD 2078000 -16.5762 -4.05829 -15.0439 0 0 -124.406 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2078000 -11955.2 327.65 378.303 327.65 -12159.9 28.7134 390.827 45.1298 -13751.3 GPRESSURE: 2078000 425.886 156.521 158.156 240.737 -23.8112 34.6127 253.516 -86.5147 -1461.85 PRESSAVG: 2078000 599.883 202.417 192.32 202.417 604.537 139.257 201.916 158.682 -1237.29 GPRESSAVG: 2078000 599.942 200.501 190.305 195.265 599.703 135.691 197.582 157.053 -1229.9 TIMING: 2078000 CPU: 18777.9, 0.0229446/step Wall: 18777.9, 0.0229446/step, 33.021 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2078000 6429.3740 12310.4901 5031.5390 245.8172 -113633.5450 1064.1913 3.2898 0.0000 35090.5280 -53458.3157 307.4414 -88548.8437 -53269.3835 308.0610 -12622.1337 -353.2593 456371.5157 -10.9561 -10.0855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2078000 WRITING COORDINATES TO DCD FILE AT STEP 2078000 WRITING COORDINATES TO RESTART FILE AT STEP 2078000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2078000 FINISHED WRITING RESTART VELOCITIES SMD 2078100 -16.7902 -4.00099 -15.1641 0 0 -83.002 PRESSURE: 2078100 -11825.7 36.1721 343.95 36.1721 -12079.9 24.0659 362.129 28.0648 -13662.9 GPRESSURE: 2078100 344.822 -312.73 214.389 -155.704 345.616 -40.1777 181.451 15.8031 -1462.82 PRESSAVG: 2078100 579.991 25.9271 342.296 25.9271 672.766 106.073 355.915 113.765 -1168.64 GPRESSAVG: 2078100 577.336 20.0516 351.566 17.9988 674.046 104.617 355.444 98.9816 -1167.43 ENERGY: 2078100 6331.7761 12273.1824 5071.4201 252.7608 -113629.7828 1130.9767 3.2264 0.0000 35078.8639 -53487.5764 307.3392 -88566.4403 -53301.7727 307.5830 -12522.8479 -257.4593 456918.1342 28.0398 27.9830 SMD 2078200 -17.0412 -4.13485 -14.8544 0 0 -190.916 PRESSURE: 2078200 -11497.9 109.969 622.512 109.969 -11773 12.197 639.477 13.6995 -13690.3 GPRESSURE: 2078200 477.035 -43.446 466.307 42.1247 475.478 -75.5914 556.558 -133.128 -1455.49 PRESSAVG: 2078200 691.464 59.3501 253.226 59.3501 522.912 43.4926 269.774 46.5207 -1281.64 GPRESSAVG: 2078200 690.963 61.5193 243.676 68.5918 522.537 54.5231 278.127 45.5987 -1284 ENERGY: 2078200 6382.6327 12246.8429 5022.6889 250.4113 -113820.1504 1368.3137 1.9809 0.0000 35147.9350 -53399.3450 307.9443 -88547.2800 -53220.6547 307.6142 -12320.3943 -167.6605 455672.9977 -22.4224 -23.5005 SMD 2078300 -17.1103 -3.96709 -15.5036 0 -0 34.2608 PRESSURE: 2078300 -11482.3 -107.181 376.059 -107.181 -11333.5 112.073 389.14 122.341 -12906.4 GPRESSURE: 2078300 916.693 20.7715 457.745 59.6748 1000.21 91.8522 333.24 -32.9848 -748.528 PRESSAVG: 2078300 687.168 -3.82384 107.897 -3.82384 583.383 70.9337 124.771 79.1206 -1205.85 GPRESSAVG: 2078300 694.855 -2.42349 119.573 2.25884 579.261 63.8472 122.954 83.9746 -1206.56 ENERGY: 2078300 6329.8298 12284.3470 5089.4246 245.0155 -114001.4331 1606.8991 2.1877 0.0000 35118.5821 -53325.1475 307.6872 -88443.7295 -53151.9614 308.1066 -11907.4162 389.4571 455460.7721 21.5666 22.5174 SMD 2078400 -17.4505 -4.12668 -15.7131 0 -0 106.684 PRESSURE: 2078400 -12166.6 -226.532 44.8017 -226.532 -11716.6 532.481 58.4336 550.366 -13863.3 GPRESSURE: 2078400 429.029 157.359 118.478 -39.3501 352.276 305.475 124.884 408.79 -1619.1 PRESSAVG: 2078400 599.099 -46.4481 170.479 -46.4481 671.449 87.141 182.644 98.0783 -1181.54 GPRESSAVG: 2078400 596.559 -42.2584 157.279 -35.7881 671.582 84.5963 185.707 89.9668 -1185.5 ENERGY: 2078400 6296.4847 12377.5982 5045.7713 258.3122 -113819.9477 1345.2359 2.1849 0.0000 35217.9087 -53276.4519 308.5574 -88494.3606 -53094.0407 308.9079 -12582.1749 -279.2650 456267.3597 29.6682 27.5454 SMD 2078500 -16.979 -4.21608 -15.698 0 -0 101.104 PRESSURE: 2078500 -11053.1 197.181 163.867 197.181 -11231.2 314.236 178.048 331.042 -13096.8 GPRESSURE: 2078500 1122.18 165.93 340.133 83.6668 900.954 94.1886 231.284 169.524 -984.344 PRESSAVG: 2078500 669.949 24.4406 232.007 24.4406 571.446 98.051 245.341 116.734 -1278.9 GPRESSAVG: 2078500 661.599 15.0219 232.998 14.197 570.412 95.1421 241.196 130.292 -1276.35 ENERGY: 2078500 6397.7717 12376.3149 5095.8804 254.2786 -113814.7449 1507.4262 2.3227 0.0000 34994.5279 -53186.2226 306.6003 -88180.7505 -53009.1837 308.3765 -11793.6903 346.2622 456838.9583 -12.5031 -14.7811 SMD 2078600 -17.1606 -4.15835 -15.3798 0 0 -9.80256 PRESSURE: 2078600 -11136.7 -263.012 187.749 -263.012 -11217.8 691.529 200.422 698.717 -13394.5 GPRESSURE: 2078600 1218.26 21.299 90.5923 32.4491 957.218 338.254 182.927 126.587 -1044.3 PRESSAVG: 2078600 759.408 -46.1794 135.449 -46.1794 386.824 201.966 149.925 215.651 -1181.74 GPRESSAVG: 2078600 762.186 -44.2701 145.924 -38.217 388.443 201.132 142.803 207.01 -1187.32 ENERGY: 2078600 6359.1323 12388.0947 5047.0435 239.1753 -113887.6120 1666.9427 1.8667 0.0000 35020.5831 -53164.7737 306.8286 -88185.3568 -52983.4122 308.8770 -11916.3400 377.0574 456249.5833 -11.8374 -12.2311 SMD 2078700 -16.935 -4.40952 -15.4658 0 -0 19.743 PRESSURE: 2078700 -11332.9 205.043 371.936 205.043 -11294.7 66.2085 379.526 77.6138 -13360.4 GPRESSURE: 2078700 909.497 284.59 215.208 265.337 569.998 -110.233 262.801 -12.511 -1162.34 PRESSAVG: 2078700 671.719 103.99 107.12 103.99 559.797 89.1374 119.635 95.6397 -1253.75 GPRESSAVG: 2078700 673.667 104.465 97.9357 90.6508 561.031 94.5952 118.561 96.7097 -1254.61 ENERGY: 2078700 6220.8604 12172.8005 5039.2530 226.9787 -113580.2721 1389.5458 1.1117 0.0000 35401.9911 -53127.7308 310.1702 -88529.7219 -52936.7515 308.9220 -11995.9677 105.7183 456032.0097 -7.4103 -6.6365 SMD 2078800 -16.4403 -4.28134 -15.6349 0 -0 78.1363 PRESSURE: 2078800 -11150.6 429.084 242.618 429.084 -11428.9 201.178 253.575 212.418 -13141 GPRESSURE: 2078800 648.774 396.802 153.251 337.464 293.83 152.289 54.7394 277.56 -1241.69 PRESSAVG: 2078800 664.291 42.8078 146.882 42.8078 431.751 172.715 157.155 180.665 -1159.23 GPRESSAVG: 2078800 668.102 44.7038 140.624 49.2701 433.878 179.105 163.92 183.513 -1164.03 ENERGY: 2078800 6452.1259 12334.2052 5030.9196 258.8263 -113447.0001 1351.3738 1.7461 0.0000 35001.6012 -53016.2021 306.6623 -88017.8032 -52834.6663 309.1609 -11906.8160 -99.6938 456563.0974 -21.0626 -20.6826 SMD 2078900 -16.7343 -4.07255 -15.5897 0 -0 62.0684 PRESSURE: 2078900 -11599.3 153.412 381.027 153.412 -11538.5 -124.068 397.066 -116.633 -12982.9 GPRESSURE: 2078900 532.7 57.227 286.925 135.222 516.619 -18.5195 231.019 -21.2102 -821.281 PRESSAVG: 2078900 615.368 67.1051 151.912 67.1051 513.334 71.5412 166.367 81.3027 -1118.2 GPRESSAVG: 2078900 611.711 61.3245 154.99 68.1713 518.859 74.7065 150.419 76.9481 -1109.32 ENERGY: 2078900 6403.5437 12291.4675 5100.2874 249.3809 -113711.5840 1460.7605 2.5978 0.0000 35165.7077 -53037.8384 308.1001 -88203.5461 -52846.8219 309.3054 -12040.2272 76.0127 456015.5749 3.5007 7.0841 SMD 2079000 -16.5722 -3.4939 -15.4441 0 -0 11.151 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2079000 -12097.4 505.696 313.609 505.696 -11467.8 -3.79487 327.047 0.212341 -13399.9 GPRESSURE: 2079000 358.292 303.547 192.477 221.815 370.461 -129.809 157.338 -60.6966 -1129.34 PRESSAVG: 2079000 545.769 92.2253 59.3723 92.2253 539.21 121.684 74.9472 126.238 -1135.7 GPRESSAVG: 2079000 556.772 90.4255 69.8672 87.8791 530.55 121.241 90.1461 136.629 -1139.19 TIMING: 2079000 CPU: 18800.8, 0.0229075/step Wall: 18800.8, 0.0229075/step, 32.9614 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2079000 6275.4105 12256.6982 5000.1079 238.4692 -113569.4497 1427.9542 3.0010 0.0000 35318.3099 -53049.4989 309.4371 -88367.8088 -52864.7795 308.5881 -12321.7005 -133.5292 456903.7668 -16.9082 -17.2899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2079000 WRITING COORDINATES TO DCD FILE AT STEP 2079000 WRITING COORDINATES TO RESTART FILE AT STEP 2079000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2079000 FINISHED WRITING RESTART VELOCITIES SMD 2079100 -17.2265 -3.07203 -15.468 0 -0 19.1074 PRESSURE: 2079100 -11444.1 413.304 274.262 413.304 -11010.9 1.7699 318.378 -9.78743 -12715.1 GPRESSURE: 2079100 1130.07 169.386 284.525 134.261 1255.94 -173.467 196.047 100.843 -752.157 PRESSAVG: 2079100 573.349 129.833 83.2283 129.833 476.391 261.75 103.661 265.498 -1118.75 GPRESSAVG: 2079100 569.292 128.606 76.2888 131.549 482.058 250.12 99.6513 258.378 -1120.47 ENERGY: 2079100 6430.7732 12245.9460 4997.3913 256.1643 -113653.0929 1487.4164 3.2488 0.0000 35206.2685 -53025.8844 308.4554 -88232.1529 -52842.1441 308.7581 -11723.3656 544.6173 455539.4675 -23.0020 -23.0405 SMD 2079200 -16.4127 -2.70237 -15.2778 0 0 -47.3234 PRESSURE: 2079200 -12455.9 388.756 -288.371 388.756 -12135.2 185.385 -266.663 184.307 -13967.7 GPRESSURE: 2079200 9.30317 159.758 -95.7076 96.6803 -1.4834 98.8701 90.2282 152.888 -1936.67 PRESSAVG: 2079200 633.769 -0.378653 148.804 -0.378653 613.062 196.154 172.482 194.44 -1179.15 GPRESSAVG: 2079200 627.922 8.51626 149.288 3.08756 610.562 199.722 178.667 204.889 -1182.55 ENERGY: 2079200 6429.4252 12207.1425 5010.8228 249.3580 -113393.8545 1163.0408 2.5683 0.0000 35229.8971 -53101.5999 308.6624 -88331.4969 -52917.6658 308.9939 -12852.9556 -642.9485 456717.0092 22.5589 18.6439 LDB: ============= START OF LOAD BALANCING ============== 18813 LDB: ============== END OF LOAD BALANCING =============== 18813 SMD 2079300 -16.8833 -3.00806 -15.1637 0 0 -87.2904 PRESSURE: 2079300 -11621.1 429.68 119.046 429.68 -11971.4 222.762 135.395 220.531 -12746.7 GPRESSURE: 2079300 774.831 250.685 84.6518 281.894 729.563 124.802 69.7358 116.565 -684.105 PRESSAVG: 2079300 618.808 130.704 105.703 130.704 496.183 152.096 125.035 149.851 -1138.45 GPRESSAVG: 2079300 623.815 130.649 112.052 130.342 496.874 147.188 120.398 138.907 -1130 ENERGY: 2079300 6376.2170 12381.1791 5062.4475 263.4644 -113718.7916 1427.4332 1.5961 0.0000 35107.3947 -53099.0595 307.5892 -88206.4542 -52912.4554 309.0498 -12113.0619 273.4298 455850.2187 -7.8185 -3.1045 LDB: ============= START OF LOAD BALANCING ============== 18815.3 LDB: TIME 18815.3 LOAD: AVG 1.50644 MAX 1.57051 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22343 LDB: TIME 18815.3 LOAD: AVG 1.50644 MAX 1.57051 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22343 LDB: ============== END OF LOAD BALANCING =============== 18815.3 SMD 2079400 -17.1867 -3.53944 -15.5459 0 -0 45.1315 PRESSURE: 2079400 -11616.9 329.108 96.213 329.108 -11598.9 300.504 102.822 301.854 -12868.9 GPRESSURE: 2079400 835.643 155.266 197.808 147.167 733.506 153.142 -75.3809 111.323 -851.044 PRESSAVG: 2079400 567.623 129.493 117.097 129.493 573.918 75.2692 130.822 74.0905 -1167.23 GPRESSAVG: 2079400 572.8 132.962 113.252 127.049 573.383 75.0423 134.016 75.6504 -1175.04 ENERGY: 2079400 6350.0481 12378.8553 5012.8533 249.4406 -113636.4194 1423.7562 0.6582 0.0000 35189.6318 -53031.1757 308.3097 -88220.8075 -52848.9235 308.7825 -12028.2327 239.3682 455396.6105 -8.5619 -9.6185 SMD 2079500 -17.5799 -4.03353 -15.8243 0 -0 141.477 PRESSURE: 2079500 -11889.8 233.435 381.709 233.435 -12348.6 565.794 397.63 571.248 -13245.4 GPRESSURE: 2079500 318.615 181.562 135.66 16.4047 220.563 382.156 229.09 246.463 -1088.4 PRESSAVG: 2079500 594.081 107.3 105.8 107.3 561.505 -2.06614 112.958 2.99543 -1174.61 GPRESSAVG: 2079500 584.635 110.37 101.196 114.587 554.737 -5.05569 110.404 4.14039 -1172.97 ENERGY: 2079500 6341.2065 12285.4486 5028.2496 252.5291 -113271.3937 1114.8509 0.9194 0.0000 35177.6523 -53070.5373 308.2047 -88248.1896 -52882.9677 309.6233 -12494.6054 -183.0731 455909.3759 -6.3416 -11.2004 SMD 2079600 -17.2012 -4.25912 -15.5536 0 -0 47.1034 PRESSURE: 2079600 -11403.2 -141.682 -102.051 -141.682 -11808.8 -14.3306 -92.087 -17.5768 -13823.4 GPRESSURE: 2079600 624.1 -121.741 59.1156 -196.426 286.506 -127.182 43.9916 -43.5145 -1482.38 PRESSAVG: 2079600 762.217 63.8276 188.659 63.8276 370.76 109.012 199.993 107.559 -1070.03 GPRESSAVG: 2079600 764.861 59.8745 198.384 62.2922 373.696 112.882 201.127 116.977 -1067.28 ENERGY: 2079600 6448.5672 12179.5119 5114.8156 249.4475 -113447.0872 1277.7879 1.4080 0.0000 35132.8809 -53042.6682 307.8125 -88175.5491 -52857.9116 308.6420 -12345.1448 -190.5902 456576.3268 20.9810 23.7577 SMD 2079700 -17.0156 -4.61667 -15.3986 0 0 -7.09764 PRESSURE: 2079700 -11625.5 -201.118 -324.131 -201.118 -11586 475.567 -317.953 470.833 -13555 GPRESSURE: 2079700 688.231 57.4374 -215.578 1.87906 610.371 372.464 -204.409 105.316 -1421.89 PRESSAVG: 2079700 649.2 -36.0543 -16.1255 -36.0543 572.488 158.617 -7.97405 155.873 -1136.62 GPRESSAVG: 2079700 645.534 -43.3637 -15.0335 -39.1955 579.055 157.051 -2.0838 147.661 -1136.86 ENERGY: 2079700 6309.8417 12213.4451 5085.1485 242.7739 -113655.1705 1359.6702 1.2314 0.0000 35359.5058 -53083.5538 309.7980 -88443.0596 -52893.1110 308.6923 -12255.5154 -41.0964 455539.4080 28.3578 29.2430 SMD 2079800 -17.2222 -4.85062 -15.4952 0 -0 26.1373 PRESSURE: 2079800 -11489 -226.76 -219.235 -226.76 -11529.5 186.544 -220.412 189.425 -12443.1 GPRESSURE: 2079800 787.046 61.6631 97.5094 -128.118 679.357 84.7024 -1.76613 72.4242 -356.342 PRESSAVG: 2079800 594.744 -45.2816 26.6903 -45.2816 470.879 202.684 29.2479 200.095 -1142.1 GPRESSAVG: 2079800 587.767 -43.9016 17.6928 -31.6059 466.526 206.736 28.9827 189.29 -1149.35 ENERGY: 2079800 6341.5172 12327.7601 5038.9958 253.0378 -113567.0663 1379.6083 1.6960 0.0000 35179.7583 -53044.6927 308.2232 -88224.4511 -52872.0179 308.4689 -11820.5277 370.0204 454994.9603 -25.4913 -31.6843 SMD 2079900 -17.0617 -4.3614 -15.3964 0 0 -8.53119 PRESSURE: 2079900 -11535.6 199.197 -164.997 199.197 -12110.5 188.389 -156.198 199.294 -12749.9 GPRESSURE: 2079900 365.891 398.078 -50.994 293.401 141.375 224.185 36.6745 218.249 -944.091 PRESSAVG: 2079900 590.476 132.861 94.6272 132.861 442.097 200.717 100.161 207.562 -1109.85 GPRESSAVG: 2079900 593.164 141.289 100.434 118.621 448.403 201.631 79.3149 218.486 -1116.08 ENERGY: 2079900 6231.3083 12187.2514 5076.7411 253.0233 -113083.6606 1066.1349 2.4101 0.0000 35225.9101 -53040.8815 308.6275 -88266.7916 -52851.8252 309.4523 -12131.9792 -145.6083 456485.5634 -25.7597 -24.8379 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2080000 -17.2191 -3.94034 -15.3021 0 0 -41.6683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2080000 -11344.4 179.342 -86.6445 179.342 -11680.8 44.2546 -76.4707 62.6659 -13467.7 GPRESSURE: 2080000 452.076 137.637 96.8872 260.514 304.007 200.014 165.995 -14.5477 -1292.84 PRESSAVG: 2080000 568.768 84.2198 162.864 84.2198 501.905 172.261 172.061 182.365 -1130.73 GPRESSAVG: 2080000 580.778 66.5759 160.667 86.3846 492.859 173.305 184.678 182.634 -1114.07 TIMING: 2080000 CPU: 18823.7, 0.0229352/step Wall: 18823.7, 0.0229352/step, 32.9948 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080000 6314.5797 12407.7186 5008.0302 265.7616 -113495.3588 1232.0453 1.5651 0.0000 35122.2435 -53143.4149 307.7193 -88265.6584 -52961.7983 309.0515 -12164.3010 -178.9175 455475.2370 -20.0201 -13.4767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2080000 WRITING COORDINATES TO DCD FILE AT STEP 2080000 WRITING COORDINATES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART VELOCITIES SMD 2080100 -17.52 -3.90773 -15.4419 0 -0 6.5515 PRESSURE: 2080100 -11324.6 -229.663 2.08975 -229.663 -11456.4 -168.512 29.297 -147.994 -13404.2 GPRESSURE: 2080100 771.126 -103.344 3.0879 -100.454 750.761 -278.536 -121.213 -49.8198 -873.371 PRESSAVG: 2080100 587.946 114.285 89.1475 114.285 515.645 184.794 104.479 203.309 -1147.29 GPRESSAVG: 2080100 581.134 119.824 81.1814 114.929 524.129 187.419 112.354 205.265 -1143.74 ENERGY: 2080100 6422.8471 12193.8506 4992.1940 232.1098 -113821.5015 1407.1717 2.1761 0.0000 35425.2964 -53145.8558 310.3744 -88571.1522 -52957.3864 309.9121 -12061.7400 216.1721 456280.2115 -14.5677 -12.8253 SMD 2080200 -17.2593 -4.19184 -15.3703 0 0 -18.6707 PRESSURE: 2080200 -11011.8 -25.9229 266.026 -25.9229 -11538 343.723 266.706 370.301 -13379.8 GPRESSURE: 2080200 970.886 50.9671 190.603 7.81547 791.58 359.092 177.973 310.389 -1166.46 PRESSAVG: 2080200 607.481 125.668 53.235 125.668 562.162 54.679 62.8256 82.2077 -1169.64 GPRESSAVG: 2080200 607.211 122.955 53.016 124.916 562.356 48.154 46.6076 88.6463 -1181.05 ENERGY: 2080200 6397.4278 12274.9890 5073.9529 250.3459 -113493.4906 1269.4119 1.6750 0.0000 35130.8063 -53094.8818 307.7943 -88225.6881 -52917.7219 309.1971 -11976.5134 198.6689 455443.9234 0.0018 -3.8263 SMD 2080300 -17.6076 -4.46836 -15.2473 0 0 -61.7453 PRESSURE: 2080300 -11336.8 -21.767 255.678 -21.767 -11758 546.46 263.614 563.866 -14150.6 GPRESSURE: 2080300 555.931 80.0988 266.125 0.300978 99.4264 472.652 213.124 348.095 -1832.42 PRESSAVG: 2080300 585.373 84.6237 119.319 84.6237 527.794 184.736 123.15 206.666 -1114.88 GPRESSAVG: 2080300 597.055 96.5145 124.347 71.4338 523.329 184.112 129.989 187.118 -1121.04 ENERGY: 2080300 6396.9343 12315.3603 5054.5182 264.8240 -113606.8170 1300.9972 1.4073 0.0000 35190.7872 -53081.9885 308.3198 -88272.7757 -52896.5792 309.6935 -12415.1243 -392.3541 457115.1051 -0.5713 -0.2202 SMD 2080400 -17.7719 -4.4895 -15.0183 0 0 -141.635 PRESSURE: 2080400 -11150.9 180.728 -425.641 180.728 -11610.7 312.883 -403.955 312.445 -12974.2 GPRESSURE: 2080400 1031.73 155.776 -390.474 192.116 719.555 167.326 -98.6965 337.019 -776.99 PRESSAVG: 2080400 691.043 167.173 142.627 167.173 426.271 233.692 151.393 248.098 -1130.17 GPRESSAVG: 2080400 691.16 162.718 139.915 170.411 419.666 237.366 161.274 258.013 -1116.13 ENERGY: 2080400 6362.5024 12324.1452 5047.3015 243.3192 -113514.0827 1354.9009 0.4792 0.0000 35085.6291 -53095.8053 307.3985 -88181.4344 -52917.4133 308.7171 -11911.9593 324.7653 456648.6440 -4.2853 -1.7686 SMD 2080500 -17.624 -4.56572 -15.1223 0 0 -105.864 PRESSURE: 2080500 -12273.5 347.459 -17.8778 347.459 -12175.4 258.426 -12.3099 259.636 -14064.7 GPRESSURE: 2080500 365.523 140.702 233.272 36.3712 137.268 213.395 159.119 385.304 -1778.68 PRESSAVG: 2080500 715.899 136.693 164.731 136.693 517.073 103.929 176.944 102.615 -1251.3 GPRESSAVG: 2080500 711.488 129.759 168.662 153.292 517.391 106.928 174.867 96.5234 -1254.27 ENERGY: 2080500 6396.8437 12443.7683 5023.7717 247.3437 -113461.7319 1156.0727 0.1714 0.0000 35177.6766 -53016.0838 308.2049 -88193.7604 -52835.2593 308.8465 -12837.8923 -425.2960 456629.5299 -6.1094 -8.4631 SMD 2080600 -17.3801 -4.40658 -14.888 0 0 -187.582 PRESSURE: 2080600 -11146 99.8651 83.5135 99.8651 -11689.4 144.382 101.319 146.353 -13164 GPRESSURE: 2080600 1236.54 -61.0078 260.978 -89.7017 660.329 62.4909 240.759 -1.81316 -916.53 PRESSAVG: 2080600 695.075 100.993 159.317 100.993 539.609 168.615 178.866 168.3 -1239.03 GPRESSAVG: 2080600 690.607 100.682 161.405 92.523 545.994 161.468 175.463 170.399 -1244.38 ENERGY: 2080600 6411.8779 12233.2393 5013.8293 244.4095 -113272.5179 1116.1063 1.0982 0.0000 35221.5012 -53030.4563 308.5889 -88251.9575 -52848.0330 309.2252 -11999.8029 326.7781 455895.2641 -1.4503 -2.5940 SMD 2080700 -17.2527 -4.21002 -14.97 0 0 -159.457 PRESSURE: 2080700 -11377.8 167.282 498.701 167.282 -11576.9 105.329 513.356 111.175 -13816.9 GPRESSURE: 2080700 395.957 123.177 308.634 66.728 571.83 -111.237 358.306 7.553 -1637.44 PRESSAVG: 2080700 768.743 3.35098 199.407 3.35098 500.153 92.3946 217.111 95.41 -1252.24 GPRESSAVG: 2080700 761.355 10.7219 190.631 4.83193 492.634 98.3403 210.927 96.3617 -1248.27 ENERGY: 2080700 6379.0040 12300.1260 5054.8713 253.4748 -112975.8743 880.0681 1.4893 0.0000 35039.2702 -53067.5706 306.9923 -88106.8408 -52884.4783 308.4461 -12257.1899 -223.2165 456538.8704 5.5528 1.9081 SMD 2080800 -17.3115 -3.62561 -15.4129 0 0 -5.92896 PRESSURE: 2080800 -11815.4 294.312 471.072 294.312 -12279.6 30.195 482.154 31.0567 -13842.8 GPRESSURE: 2080800 392.788 260.14 398.662 158.312 67.0827 50.575 328.496 34.4614 -1501.32 PRESSAVG: 2080800 698.565 173.172 198.687 173.172 379.048 127.838 209.995 130.882 -1147.57 GPRESSAVG: 2080800 702.939 176.9 202.879 169.013 385.967 126.469 212.39 125.582 -1144.26 ENERGY: 2080800 6376.1722 12337.6151 5044.0779 246.5997 -113448.3210 1083.9951 1.7205 0.0000 35243.5141 -53114.6264 308.7818 -88358.1405 -52927.9132 308.5830 -12645.9139 -347.1503 457334.0445 -23.3196 -18.4518 SMD 2080900 -17.2777 -3.44952 -15.4532 0 -0 7.71801 PRESSURE: 2080900 -11283.5 365.179 228.344 365.179 -11604.3 -235.969 244.752 -243.601 -13143.3 GPRESSURE: 2080900 977.512 98.925 67.4067 197.874 753.829 -155.2 237.052 -23.3253 -1137.59 PRESSAVG: 2080900 828.827 247.365 184.238 247.365 490.882 97.1853 200.116 95.0989 -1304.16 GPRESSAVG: 2080900 831.018 242.658 189.314 245.833 492.872 102.027 205.286 108.126 -1312.64 ENERGY: 2080900 6324.0389 12190.8814 5061.4656 231.9365 -113509.6201 1212.2236 1.6784 0.0000 35302.9760 -53184.4197 309.3027 -88487.3957 -53007.0939 309.1661 -12010.3826 197.9177 456214.7790 5.1839 3.7495 SMD 2081000 -17.4238 -3.85697 -15.2997 0 0 -45.9541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2081000 -11482.3 101.223 169.394 101.223 -11964.3 -87.9037 184.638 -87.218 -13863 GPRESSURE: 2081000 548.146 145.23 155.662 -15.7656 355.772 -112.291 131.189 -103.331 -1662.57 PRESSAVG: 2081000 845.691 97.0342 245.66 97.0342 453.165 101.455 260.865 101.655 -1186.46 GPRESSAVG: 2081000 845.675 88.1247 239.978 108.065 448.683 106.374 258.437 95.4648 -1186.85 TIMING: 2081000 CPU: 18846.6, 0.022872/step Wall: 18846.6, 0.022872/step, 32.8976 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2081000 6349.4018 12291.2696 5059.7452 241.3462 -113874.8953 1523.5243 2.5966 0.0000 35287.9826 -53119.0290 309.1714 -88407.0116 -52936.2427 309.5335 -12436.5217 -252.8841 456306.5606 37.4639 35.8346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2081000 WRITING COORDINATES TO DCD FILE AT STEP 2081000 WRITING COORDINATES TO RESTART FILE AT STEP 2081000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2081000 FINISHED WRITING RESTART VELOCITIES SMD 2081100 -17.0073 -3.97032 -15.0343 0 0 -138.512 PRESSURE: 2081100 -11504.7 233.45 -70.7648 233.45 -11452.3 506.198 -54.1873 509.267 -12788.2 GPRESSURE: 2081100 1072.65 195.371 86.5989 256.087 704.581 564.903 77.9543 474.176 -911.418 PRESSAVG: 2081100 647.502 232.107 114.418 232.107 469.787 117.82 129.782 119.11 -1163.61 GPRESSAVG: 2081100 649.5 236.832 117.724 225.163 473.226 110.014 129.747 118.855 -1161.56 ENERGY: 2081100 6376.9382 12160.0062 5085.0020 251.0866 -113793.3011 1424.9129 2.3068 0.0000 35413.8345 -53079.2139 310.2740 -88493.0485 -52890.6923 309.8624 -11915.0774 288.6046 455140.0782 -15.4417 -12.9452 SMD 2081200 -16.9068 -3.75045 -15.0322 0 0 -139.599 PRESSURE: 2081200 -11577.7 463.03 124.411 463.03 -12129.4 226.763 138.237 239.677 -12846.9 GPRESSURE: 2081200 622.654 305.703 185.524 384.374 160.773 244.365 185.858 100.59 -968.379 PRESSAVG: 2081200 663.267 265.348 145.671 265.348 525.733 141.35 161.042 152.539 -1183.59 GPRESSAVG: 2081200 660.436 265.807 139.179 262.779 530.197 135.075 166.421 153.452 -1184.74 ENERGY: 2081200 6332.5404 12417.3601 5098.3839 233.9810 -113567.7439 1221.8999 1.4511 0.0000 35200.2871 -53061.8405 308.4030 -88262.1275 -52875.3148 309.2159 -12184.6412 -61.6506 456543.5072 1.8049 1.9637 SMD 2081300 -16.8768 -3.52615 -15.1417 0 0 -101.895 PRESSURE: 2081300 -11505.3 205.584 92.1561 205.584 -12323.1 353.147 102.64 362.369 -13171.5 GPRESSURE: 2081300 601.17 226.378 3.65107 136.4 237.563 168.026 116.008 227.562 -1193.71 PRESSAVG: 2081300 695.007 98.3814 232.348 98.3814 351.923 115.664 246.22 126.017 -1126.58 GPRESSAVG: 2081300 692.456 98.606 236.161 96.5471 347.422 114.411 237.915 118.596 -1119.91 ENERGY: 2081300 6338.1369 12233.2222 5080.4299 251.5013 -113695.3181 1371.9962 1.3534 0.0000 35371.9765 -53046.7019 309.9073 -88418.6783 -52860.9794 309.9992 -12333.3177 -118.3267 455859.0779 -26.5497 -26.6775 SMD 2081400 -16.8686 -3.80959 -14.9105 0 0 -182.57 PRESSURE: 2081400 -11568.6 213.353 180.583 213.353 -12675.8 60.7745 191.817 65.2756 -13418.4 GPRESSURE: 2081400 473.859 267.226 320.753 158.893 66.3946 0.716231 312.279 -68.0833 -1393.87 PRESSAVG: 2081400 803.764 84.449 80.1386 84.449 403.841 43.9431 90.8704 47.9839 -1120.43 GPRESSAVG: 2081400 811.634 85.8374 90.7828 86.5785 402.037 40.3509 91.9933 65.8361 -1120.82 ENERGY: 2081400 6461.1002 12231.7895 5086.1366 243.8974 -113547.9275 1164.6796 0.4296 0.0000 35319.5961 -53040.2985 309.4483 -88359.8946 -52853.3199 310.5311 -12554.2685 -284.5382 456960.9377 29.0578 30.9495 SMD 2081500 -17.0556 -4.09368 -15.197 0 0 -83.3791 PRESSURE: 2081500 -12195.5 174.076 83.9666 174.076 -12217 52.3593 95.322 56.3413 -13644.6 GPRESSURE: 2081500 258.126 36.1571 -44.0269 -57.4351 328.16 -97.2074 -105.508 -139.209 -1570.26 PRESSAVG: 2081500 692.226 134.716 68.2617 134.716 418.243 83.6323 76.637 86.0496 -1058.09 GPRESSAVG: 2081500 690.132 130.479 54.7348 138.409 425.842 78.2444 77.2571 73.8671 -1072.71 ENERGY: 2081500 6401.3628 12324.7060 5000.7892 257.1971 -113413.8740 1097.0995 1.5263 0.0000 35391.8591 -52939.3340 310.0815 -88331.1931 -52746.1864 310.2267 -12685.6809 -327.9918 456557.3387 17.4605 14.4210 SMD 2081600 -17.5537 -4.33556 -15.1852 0 0 -87.8095 PRESSURE: 2081600 -11417.8 147.517 42.2231 147.517 -11649.3 200.334 49.6101 197.969 -12629.2 GPRESSURE: 2081600 1028.12 149.415 -188.235 224.013 665.834 155.281 138.976 97.2187 -683.56 PRESSAVG: 2081600 648.139 16.0266 76.7787 16.0266 435.589 122.304 85.5339 122.662 -1159.47 GPRESSAVG: 2081600 638.063 20.1355 80.4685 11.703 426.447 137.065 92.2128 116.874 -1151.1 ENERGY: 2081600 6370.6333 12259.0497 5034.9862 262.5624 -113601.2188 1384.2269 1.3038 0.0000 35394.6882 -52893.7683 310.1062 -88288.4565 -52702.5759 309.6025 -11898.7600 336.7992 455880.5602 -25.2468 -28.8627 SMD 2081700 -16.9673 -4.25203 -15.9875 0 -0 190.529 PRESSURE: 2081700 -12121.8 302.381 -18.5949 302.381 -11535.5 4.18886 -14.5307 3.89108 -12910.8 GPRESSURE: 2081700 221.378 166.795 -123.04 277.783 498.922 118.115 -138.509 158.084 -1066.33 PRESSAVG: 2081700 627.21 114.404 35.5534 114.404 463.493 9.7101 41.1244 6.58329 -1039.99 GPRESSAVG: 2081700 633.069 117.414 34.8719 119.462 451.667 6.40563 39.2095 26.6576 -1035.09 ENERGY: 2081700 6375.2301 12285.0610 5059.2020 258.2300 -113535.3432 1311.4847 0.5924 0.0000 35372.1511 -52873.3919 309.9088 -88245.5430 -52683.1635 310.3299 -12189.3674 -115.3419 456200.2327 16.9035 16.5490 SMD 2081800 -16.4777 -4.37397 -15.9668 0 -0 182.994 PRESSURE: 2081800 -11019.7 -151.038 38.2616 -151.038 -11777 260.676 41.6711 257.052 -13136.8 GPRESSURE: 2081800 916.841 -84.9843 176.401 -74.0164 343.284 81.207 150.616 172.438 -1191.55 PRESSAVG: 2081800 686.725 80.4555 141.987 80.4555 409.725 -3.59972 144.488 -5.60707 -1146.95 GPRESSAVG: 2081800 684.182 86.1279 147.859 81.7469 424.133 3.07084 140.946 -15.105 -1150.77 ENERGY: 2081800 6365.9317 12234.4568 5067.5854 259.3445 -113744.0406 1395.1975 0.3841 0.0000 35549.3236 -52871.8169 311.4611 -88421.1405 -52689.4228 310.1217 -11977.8168 22.8598 455280.4978 -16.8331 -14.1519 SMD 2081900 -16.6563 -4.13043 -15.2232 0 0 -75.6696 PRESSURE: 2081900 -11441.6 -220.154 213.739 -220.154 -12068.5 279.975 221.935 278.095 -13076.9 GPRESSURE: 2081900 624.056 -155.377 193.189 -158.474 366.288 161.157 211.714 326.188 -1147.21 PRESSAVG: 2081900 758.922 71.3518 148.009 71.3518 482.419 96.3949 153.091 91.5455 -1178.32 GPRESSAVG: 2081900 761.831 71.7732 138.526 73.6118 496.25 80.4852 162.151 85.3892 -1185.03 ENERGY: 2081900 6418.9834 12200.7404 5039.7730 248.5684 -113632.7108 1269.5378 0.7396 0.0000 35533.1077 -52921.2608 311.3190 -88454.3684 -52733.9691 310.2990 -12195.6708 -52.2884 455262.3155 21.0069 24.3493 SMD 2082000 -17.1565 -3.36467 -14.8178 0 0 -216.841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2082000 -11461.9 302.83 171.481 302.83 -12372.8 -82.089 184.151 -85.1261 -12653.7 GPRESSURE: 2082000 732.834 243.597 216.602 253.193 124.063 34.8631 269.592 -145.436 -768.361 PRESSAVG: 2082000 731.63 77.669 231.382 77.669 348.25 31.8412 243.007 31.9202 -1019.92 GPRESSAVG: 2082000 737.005 71.8994 235.357 74.7161 338.613 39.0809 224.448 36.1879 -1013.6 TIMING: 2082000 CPU: 18869.5, 0.0228539/step Wall: 18869.5, 0.0228539/step, 32.8652 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2082000 6396.4052 12271.1655 5031.8299 264.4750 -113597.3548 1221.7326 1.0438 0.0000 35523.1337 -52887.5691 311.2316 -88410.7029 -52700.5301 310.3381 -12162.8013 29.5120 455614.5995 19.9864 20.6738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2082000 WRITING COORDINATES TO DCD FILE AT STEP 2082000 WRITING COORDINATES TO RESTART FILE AT STEP 2082000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2082000 FINISHED WRITING RESTART VELOCITIES SMD 2082100 -17.0353 -3.09195 -14.7403 0 0 -244.099 PRESSURE: 2082100 -11818.3 -179.116 421.03 -179.116 -12206.5 31.2122 432.59 30.8364 -13136.8 GPRESSURE: 2082100 411.258 -137.137 131.353 -256.472 291.055 92.2899 296.426 -68.6432 -1041.52 PRESSAVG: 2082100 662.326 146.183 211.874 146.183 348.907 29.1327 231.547 21.9735 -987.36 GPRESSAVG: 2082100 659.797 133.617 199.523 137.347 338.181 30.8468 247.247 21.5345 -978.775 ENERGY: 2082100 6397.9970 12296.5407 5107.9131 255.9540 -113407.2562 1166.1036 0.6139 0.0000 35234.6292 -52947.5047 308.7039 -88182.1338 -52760.2477 310.4060 -12387.2026 -113.0708 456829.3863 7.9577 6.4011 SMD 2082200 -16.4378 -3.60142 -15.2892 0 0 -53.7628 PRESSURE: 2082200 -11518.9 402.477 408.187 402.477 -12145.3 -142.372 419.436 -143.287 -13537.8 GPRESSURE: 2082200 612.512 195.254 366.457 421.626 461.947 -7.413 286.512 -36.5007 -1285.25 PRESSAVG: 2082200 641.9 125.55 196.2 125.55 419.349 92.0178 206.25 91.591 -1072.98 GPRESSAVG: 2082200 642.239 121.497 205.867 133.913 422.12 84.6142 193.459 95.6514 -1077.67 ENERGY: 2082200 6396.7006 12188.8097 5027.6833 260.0555 -113514.8033 1342.4540 1.4670 0.0000 35361.0566 -52936.5767 309.8116 -88297.6333 -52748.3930 309.1589 -12400.6850 -70.2624 456372.0305 -3.9090 -4.4361 SMD 2082300 -16.4102 -4.03962 -16.0542 0 -0 211.648 PRESSURE: 2082300 -11810.9 250.145 763.509 250.145 -12016.6 -26.3048 765.278 -23.739 -13309 GPRESSURE: 2082300 356.463 236.636 384.932 291.598 308.901 -156.005 569.907 6.64319 -1242.2 PRESSAVG: 2082300 631.843 111.11 78.0504 111.11 323.684 96.8074 83.0575 98.2686 -983.99 GPRESSAVG: 2082300 622.445 128.396 81.8564 103.544 325.409 104.203 84.4836 90.676 -984.498 ENERGY: 2082300 6455.0557 12241.7141 5085.8431 264.7086 -113484.2121 1310.3733 0.8215 0.0000 35264.7749 -52860.9210 308.9680 -88125.6959 -52678.3776 310.1641 -12378.8478 -192.2779 456446.2560 -9.4877 -12.2145 SMD 2082400 -16.917 -4.40818 -15.9858 0 -0 187.521 PRESSURE: 2082400 -12464.4 237.866 520.749 237.866 -12184.9 117.688 522.023 118.253 -13129.3 GPRESSURE: 2082400 -112.177 163.699 273.757 103.306 134.099 -24.1902 317.691 54.9187 -1024.88 PRESSAVG: 2082400 526.119 161.193 207.813 161.193 411.971 141.587 210.766 142.753 -924.68 GPRESSAVG: 2082400 531.515 151.528 196.999 165.801 417.064 139.97 213.818 134.703 -927.196 ENERGY: 2082400 6377.4498 12257.2340 5062.8577 246.9753 -113599.4877 1449.1849 1.4306 0.0000 35305.0653 -52899.2904 309.3210 -88204.3556 -52717.4869 310.6830 -12592.8513 -334.3196 455626.7856 4.4699 7.1275 SMD 2082500 -16.6607 -4.65004 -15.2606 0 0 -64.7435 PRESSURE: 2082500 -11652.3 -42.4359 235.269 -42.4359 -11870.2 -19.8991 244.945 -27.3824 -12524.2 GPRESSURE: 2082500 768.427 -125.474 23.742 -155.131 663.478 -71.9245 206.357 261.079 -647.919 PRESSAVG: 2082500 523.812 120.145 53.4193 120.145 377.221 -14.5839 60.2255 -17.0534 -989.959 GPRESSAVG: 2082500 527.277 116.127 70.0541 120.62 375.063 -16.2548 61.2281 -9.11113 -992.64 ENERGY: 2082500 6426.0378 12278.4838 5137.3226 257.9282 -113484.7091 1441.1598 1.7388 0.0000 35008.1990 -52933.8390 306.7201 -87942.0380 -52756.5852 309.2348 -12015.5918 261.3288 455363.7266 -29.6417 -30.0998 SMD 2082600 -17.379 -4.60158 -15.3596 0 0 -30.7249 PRESSURE: 2082600 -11578.9 -52.0279 -1.25456 -52.0279 -12020.8 -307.169 9.44996 -302.125 -13531.7 GPRESSURE: 2082600 653.44 67.8668 79.9302 206.1 600.436 78.8833 182.191 -69.6691 -1520.56 PRESSAVG: 2082600 687.964 -65.1962 145.239 -65.1962 414.768 81.7603 154.997 80.2285 -1090.98 GPRESSAVG: 2082600 688.196 -52.28 144.399 -76.6039 405.413 81.7686 158.647 84.6523 -1084.98 ENERGY: 2082600 6433.1747 12293.7627 5114.1418 266.2899 -113750.2856 1500.8208 1.5432 0.0000 35172.3630 -52968.1896 308.1584 -88140.5526 -52785.9397 309.1140 -12377.1267 -88.8939 455615.5290 3.9171 2.8759 SMD 2082700 -17.4882 -4.70783 -15.4119 0 0 -12.8988 PRESSURE: 2082700 -11341.1 -193.249 525.803 -193.249 -11964.7 -80.4141 538.342 -71.8568 -12993.2 GPRESSURE: 2082700 905.29 -148.665 484.262 -87.0113 781.061 -0.497781 502.658 221.874 -1007.43 PRESSAVG: 2082700 657.232 -3.46 188.045 -3.46 348.846 -14.0576 201.359 -6.38487 -1070.83 GPRESSAVG: 2082700 653.484 -12.1299 193.639 16.4064 358.836 -16.751 197.288 -2.6341 -1074.76 ENERGY: 2082700 6402.0442 12111.3617 5043.6951 254.1428 -113481.2852 1405.4095 1.1550 0.0000 35196.3418 -53067.1351 308.3685 -88263.4769 -52883.9947 309.8340 -12099.6739 226.3084 456615.6150 -21.5826 -20.8133 SMD 2082800 -17.4838 -4.52549 -15.5982 0 -0 51.4795 PRESSURE: 2082800 -11705 230.55 143.577 230.55 -12201.1 10.4862 151.139 32.9413 -13135.7 GPRESSURE: 2082800 738.269 -12.1882 -39.4929 280.115 164.65 240.512 39.0382 125.045 -1049.67 PRESSAVG: 2082800 560.097 109.733 195.375 109.733 366.254 83.5101 204.795 99.031 -958.507 GPRESSAVG: 2082800 559.521 110.649 179.299 100.301 359.026 90.8947 208.415 84.6101 -964.507 ENERGY: 2082800 6305.8208 12261.5210 5002.9310 247.8094 -113306.0408 1300.6007 1.9691 0.0000 35131.9136 -53053.4751 307.8040 -88185.3888 -52870.2739 308.7088 -12347.2506 -48.9169 456205.9314 -10.7186 -15.3198 SMD 2082900 -17.3309 -4.58043 -15.5829 0 -0 45.8133 PRESSURE: 2082900 -11813.8 -289.646 241.735 -289.646 -11194.6 251.731 248.925 271.31 -12907.2 GPRESSURE: 2082900 511.928 -252.392 296.091 -141.543 653.444 176.093 153.119 252.763 -920.722 PRESSAVG: 2082900 563.905 -16.7422 101.855 -16.7422 455.086 12.1461 111.648 33.0701 -1024.25 GPRESSAVG: 2082900 562.277 -13.207 97.8264 -28.4211 448.19 11.3286 102.135 34.7329 -1021.63 ENERGY: 2082900 6305.6392 12277.9839 5014.9156 245.9515 -113370.1366 1296.7316 1.8071 0.0000 35235.7422 -52991.3655 308.7137 -88227.1078 -52810.6003 308.9412 -11971.8760 81.5500 455935.0331 -1.7532 -3.7210 SMD 2083000 -16.8563 -4.58804 -15.9063 0 -0 157.835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2083000 -11617.4 199.297 405.845 199.297 -12023 212.179 415.086 232.487 -13445.2 GPRESSURE: 2083000 498.267 131.06 468.831 234.14 115.726 76.5899 325.669 21.5518 -1448.46 PRESSAVG: 2083000 632.728 22.3123 182.195 22.3123 377.942 93.1597 189.02 113.885 -950.017 GPRESSAVG: 2083000 629.889 16.9788 186.522 30.2442 390.882 86.4859 193.59 122.001 -943.163 TIMING: 2083000 CPU: 18892.5, 0.0230117/step Wall: 18892.5, 0.0230117/step, 33.0858 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2083000 6352.3340 12153.8226 5066.9682 243.6435 -113475.9278 1287.1607 1.6371 0.0000 35383.2230 -52987.1387 310.0058 -88370.3617 -52800.5123 309.6838 -12361.8693 -278.1558 456517.5029 20.2179 25.8693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2083000 WRITING COORDINATES TO DCD FILE AT STEP 2083000 WRITING COORDINATES TO RESTART FILE AT STEP 2083000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2083000 FINISHED WRITING RESTART VELOCITIES SMD 2083100 -16.9571 -4.72978 -15.833 0 -0 131.995 PRESSURE: 2083100 -11758.5 -152.636 281.445 -152.636 -11857.7 70.0722 290.96 92.2554 -13434.9 GPRESSURE: 2083100 548.783 21.9927 181.738 -154.082 366.479 -162.138 355.907 -112.115 -1320.61 PRESSAVG: 2083100 577.814 49.1805 174.03 49.1805 418.845 -59.8668 183.582 -39.4569 -1014.42 GPRESSAVG: 2083100 579.607 53.6257 185.123 53.806 422.731 -45.1015 183.324 -53.2572 -1018.09 ENERGY: 2083100 6505.0856 12249.6975 5030.7413 247.6226 -113451.4429 1265.7515 1.6864 0.0000 35131.2620 -53019.5960 307.7983 -88150.8579 -52840.8297 309.3879 -12350.3511 -135.1169 456095.1562 -5.9194 -5.2517 SMD 2083200 -17.136 -4.47081 -16.2264 0 -0 268.33 PRESSURE: 2083200 -11458 -41.721 434.027 -41.721 -11354.4 -115.654 438.951 -104.248 -12761.9 GPRESSURE: 2083200 801.146 69.3228 399.62 -21.4869 1044.52 -90.87 306.708 -39.7396 -703.816 PRESSAVG: 2083200 581.664 14.9928 156.572 14.9928 476.146 -24.5851 165.346 -9.94597 -1127.12 GPRESSAVG: 2083200 574.779 12.9772 153.457 6.72208 475.458 -35.9751 175.959 0.762545 -1126.15 ENERGY: 2083200 6406.5921 12213.6204 5002.2810 241.7565 -113593.1172 1381.6493 1.1195 0.0000 35283.7656 -53062.3329 309.1344 -88346.0985 -52884.4863 308.5660 -11858.0705 380.6176 455728.7359 -23.1018 -25.3044 LDB: ============= START OF LOAD BALANCING ============== 18904.7 LDB: ============== END OF LOAD BALANCING =============== 18904.7 SMD 2083300 -17.2648 -4.2162 -15.896 0 -0 153.209 PRESSURE: 2083300 -11513.2 144.398 365.483 144.398 -11969.1 27.8298 366.035 35.2714 -13326.9 GPRESSURE: 2083300 791.073 86.6274 399.149 91.7546 304.448 -142.185 552.052 -35.3662 -1146.71 PRESSAVG: 2083300 655.551 9.36666 195.143 9.36666 441.321 -25.772 198.1 -16.7549 -1046.97 GPRESSAVG: 2083300 664.312 16.2006 189.405 20.7319 434.69 -19.6086 193.136 -14.5015 -1047.74 ENERGY: 2083300 6380.5176 12296.3588 5018.8573 222.0621 -113242.1367 1176.9044 0.7541 0.0000 35023.2243 -53123.4582 306.8517 -88146.6825 -52941.3140 309.1336 -12269.7427 -17.0644 455977.8997 16.6341 17.0867 LDB: ============= START OF LOAD BALANCING ============== 18907 LDB: TIME 18907 LOAD: AVG 1.50289 MAX 1.53073 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22013 LDB: TIME 18907 LOAD: AVG 1.50289 MAX 1.53073 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22013 LDB: ============== END OF LOAD BALANCING =============== 18907 SMD 2083400 -17.1931 -4.51538 -15.2271 0 0 -79.5078 PRESSURE: 2083400 -11730.6 61.4563 -70.5058 61.4563 -11673 -208.265 -58.6638 -203.095 -12874.9 GPRESSURE: 2083400 542.104 95.2772 11.4207 150.33 456.523 -142.642 18.1412 -67.8203 -979.153 PRESSAVG: 2083400 733.129 83.3543 178.049 83.3543 396.786 59.6213 181.62 66.4699 -1085.22 GPRESSAVG: 2083400 733.025 84.4445 195.871 75.025 390.18 55.2407 177.593 66.2779 -1078.82 ENERGY: 2083400 6376.6729 12191.0200 5116.0571 246.2954 -113189.1361 1040.8503 0.9560 0.0000 35148.3428 -53068.9414 307.9479 -88217.2843 -52875.6178 309.1067 -12092.8672 6.4913 456085.9055 14.8987 14.7954 SMD 2083500 -17.6671 -4.70176 -15.1403 0 0 -110.022 PRESSURE: 2083500 -12538.3 -373.791 147.839 -373.791 -12041.3 237.604 163.098 245.018 -13406.3 GPRESSURE: 2083500 -325.191 -100.152 59.3007 -195.509 81.3684 184.303 180.34 213.869 -1655.74 PRESSAVG: 2083500 497.825 -60.8318 130.241 -60.8318 472.882 -17.5629 143.582 -13.3897 -916.711 GPRESSAVG: 2083500 498.765 -59.3249 108.123 -65.4883 465.252 -14.2259 143.956 -17.2784 -919.857 ENERGY: 2083500 6321.1650 12192.1987 5008.0083 258.5825 -113109.3276 892.4891 1.1604 0.0000 35394.5271 -53041.1966 310.1048 -88435.7236 -52852.5245 309.6713 -12661.9269 -633.1886 457123.5138 17.9986 14.7198 SMD 2083600 -17.5005 -5.08129 -15.5207 0 -0 21.7922 PRESSURE: 2083600 -11451.5 -242.8 422.096 -242.8 -11805.3 151.868 432.453 153.34 -12645 GPRESSURE: 2083600 863.277 -122.939 242.027 81.477 517.107 59.3518 221.226 165.902 -469.943 PRESSAVG: 2083600 531.907 -19.3165 187.158 -19.3165 369.391 44.3941 203.358 49.7167 -1038.63 GPRESSAVG: 2083600 528.907 -33.8066 201.708 -13.4385 388.444 43.4546 197.249 43.0329 -1038.86 ENERGY: 2083600 6369.7945 12390.6202 5068.3018 241.0433 -113628.1472 1370.4238 0.9031 0.0000 35157.0262 -53030.0342 308.0240 -88187.0604 -52848.3011 309.7876 -11967.2831 303.4802 456857.0894 -45.7775 -40.5033 SMD 2083700 -17.5568 -5.27238 -16.0428 0 -0 202.823 PRESSURE: 2083700 -11758.3 -146.055 299.327 -146.055 -11882.7 100.126 305.58 112.753 -13196.5 GPRESSURE: 2083700 633.657 5.14535 104.339 97.4972 527.99 -22.5502 86.5717 30.5986 -995.329 PRESSAVG: 2083700 606.005 5.24329 256.674 5.24329 491.065 -13.8185 262.693 -4.16531 -1058.06 GPRESSAVG: 2083700 617.773 16.7598 250.716 12.5638 491.369 -10.6884 268.244 8.96676 -1061.86 ENERGY: 2083700 6403.0185 12223.0275 4984.3397 237.5873 -113670.9327 1386.1024 2.2364 0.0000 35457.1111 -52977.5099 310.6532 -88434.6210 -52790.7133 308.9544 -12279.2003 55.4394 456995.0004 13.0034 15.7610 SMD 2083800 -17.1172 -5.12387 -15.7759 0 -0 109.757 PRESSURE: 2083800 -11901.4 -160.652 637.098 -160.652 -12383.8 156.136 649.421 163.833 -13324.4 GPRESSURE: 2083800 276.996 -189.229 400.813 -16.7512 -159.283 157.699 297.658 112.087 -1420.92 PRESSAVG: 2083800 538.22 -48.4467 193.428 -48.4467 510.472 117.53 203.69 128.049 -1005.63 GPRESSAVG: 2083800 524.445 -49.8429 195.544 -47.3986 495.063 112.927 210.207 133.845 -1005.92 ENERGY: 2083800 6348.9535 12235.8855 5054.3924 243.1833 -113457.7029 1275.6349 1.5267 0.0000 35289.4918 -53008.6348 309.1846 -88298.1266 -52819.4405 309.1307 -12536.5165 -434.4012 456995.8459 14.3530 4.5294 SMD 2083900 -17.0615 -4.87795 -15.5041 0 -0 14.9836 PRESSURE: 2083900 -11449.5 165.344 471.306 165.344 -11519.6 -285.07 485.029 -281.881 -12932.6 GPRESSURE: 2083900 925.859 34.3581 203.591 -17.2543 760.683 -57.8864 473.037 -197.774 -915.021 PRESSAVG: 2083900 579.575 31.1213 308.965 31.1213 464.981 73.2201 319.361 78.0856 -1099.97 GPRESSAVG: 2083900 578.912 30.9235 307.47 18.5169 463.17 74.7595 318.7 70.5063 -1091.39 ENERGY: 2083900 6400.6736 12293.7145 5079.1835 251.0962 -113632.7515 1336.9367 1.7839 0.0000 35220.4189 -53048.9441 308.5794 -88269.3630 -52863.5506 309.4339 -11967.2291 257.1735 456392.7000 -18.4712 -16.4362 SMD 2084000 -17.4368 -4.55778 -15.5592 0 -0 33.7781 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2084000 -12400.2 -91.7892 187.91 -91.7892 -12008.5 -85.8674 198.451 -79.1141 -13487.1 GPRESSURE: 2084000 -70.6945 -54.6604 -54.3243 -40.255 262.183 -4.7399 242.454 87.8886 -1532.6 PRESSAVG: 2084000 592.664 74.826 230.517 74.826 547.832 34.1041 242.474 39.1088 -1038.65 GPRESSAVG: 2084000 588.137 73.7068 228.436 82.8213 562.933 36.2802 236.631 40.0853 -1039.98 TIMING: 2084000 CPU: 18915.4, 0.0229694/step Wall: 18915.4, 0.0229694/step, 33.0186 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2084000 6465.5539 12194.4361 5067.1022 244.0547 -113584.6386 1299.8451 1.2460 0.0000 35300.9634 -53011.4372 309.2851 -88312.4006 -52826.8718 309.0873 -12631.9257 -447.0386 457421.2744 33.9493 37.0307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2084000 WRITING COORDINATES TO DCD FILE AT STEP 2084000 WRITING COORDINATES TO RESTART FILE AT STEP 2084000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2084000 FINISHED WRITING RESTART VELOCITIES SMD 2084100 -17.5274 -4.9865 -15.4437 0 0 -6.69364 PRESSURE: 2084100 -11480.5 312.885 343.706 312.885 -10841.8 67.6335 349.39 57.5098 -12562.6 GPRESSURE: 2084100 703.104 221.819 259.432 217.471 1179.8 77.8179 327.656 -0.510347 -674.556 PRESSAVG: 2084100 488.698 46.0171 255.503 46.0171 582.732 78.7478 262.856 75.432 -1101.15 GPRESSAVG: 2084100 494.218 52.5296 249.669 36.699 578.421 66.8889 275.149 74.5382 -1108.8 ENERGY: 2084100 6370.5601 12157.8946 5022.9845 242.2447 -113471.5927 1396.2746 0.8745 0.0000 35307.0910 -52973.6687 309.3388 -88280.7597 -52792.4641 310.0544 -11628.2824 402.7836 456670.7326 -9.9053 -12.0529 SMD 2084200 -17.244 -4.85148 -15.5303 0 -0 23.0249 PRESSURE: 2084200 -11442.1 189.343 380.196 189.343 -11397.5 115.381 388.412 109.319 -13241.5 GPRESSURE: 2084200 655.819 138.64 147.131 59.1279 672.502 8.21855 295.637 189.803 -1261.95 PRESSAVG: 2084200 428.966 112.577 276.175 112.577 510.712 36.1605 284.327 28.8926 -1051.3 GPRESSAVG: 2084200 432.541 99.9943 273.884 125.511 503.854 45.4355 267.448 25.4222 -1044.69 ENERGY: 2084200 6270.0155 12282.9466 5039.6889 246.4403 -113435.6592 1261.2284 0.9978 0.0000 35326.8151 -53007.5265 309.5116 -88334.3416 -52811.4795 308.9888 -12027.0009 22.1244 457230.3044 -37.2063 -36.0997 SMD 2084300 -16.7813 -5.17659 -15.5867 0 -0 42.263 PRESSURE: 2084300 -11897.7 179.05 345.868 179.05 -11821.5 -165.702 353.527 -168.123 -13231.7 GPRESSURE: 2084300 466.4 -7.50846 67.694 280.465 308.428 -97.9286 155.663 -4.36412 -1280.65 PRESSAVG: 2084300 390.162 108.716 138.408 108.716 527.952 12.7169 148.359 8.47343 -904.962 GPRESSAVG: 2084300 398.288 103.062 147.636 99.8467 537.967 14.6823 153.108 17.7212 -907.273 ENERGY: 2084300 6324.1282 12447.2825 5005.7653 248.6284 -113438.0833 1195.7509 0.8033 0.0000 35180.4595 -53035.2651 308.2293 -88215.7246 -52851.6738 308.9836 -12316.9656 -168.6091 456804.4750 4.3838 9.6606 SMD 2084400 -16.7869 -5.19007 -16.0826 0 -0 214.205 PRESSURE: 2084400 -11634.9 -106.043 343.884 -106.043 -11848.7 -178.782 344.899 -183.859 -12828.6 GPRESSURE: 2084400 791.785 -210.523 202.443 -164.409 306.064 -253.214 297.097 -286.936 -836.523 PRESSAVG: 2084400 503.445 117.276 164.731 117.276 520.758 -81.2154 166.362 -86.0581 -968.448 GPRESSAVG: 2084400 491.427 130.11 164.243 122.193 519.268 -76.7711 170.598 -100.115 -973.416 ENERGY: 2084400 6378.3584 12347.5021 5015.0157 243.3631 -113456.8472 1191.5403 0.8520 0.0000 35373.7407 -52906.4749 309.9227 -88280.2156 -52720.7527 309.2253 -12104.0702 87.1086 456082.7641 18.5849 12.4264 SMD 2084500 -16.9965 -5.19193 -16.1113 0 -0 223.826 PRESSURE: 2084500 -11016.9 446.724 606.315 446.724 -11692.1 -107.447 605.019 -116.524 -13060.3 GPRESSURE: 2084500 1322.65 311.292 408.953 393.821 491.578 -61.3132 592.376 -211.425 -965.195 PRESSAVG: 2084500 589.58 89.8379 110.639 89.8379 442.876 -33.8213 111.301 -40.5825 -998.038 GPRESSAVG: 2084500 594.653 95.0177 111.557 81.2889 440.084 -31.4517 107.586 -43.3716 -996.034 ENERGY: 2084500 6347.4992 12385.2245 5096.4671 252.7994 -113583.0308 1309.5361 0.9431 0.0000 35355.6611 -52834.9004 309.7643 -88190.5615 -52646.3359 309.7735 -11923.1192 283.0119 455950.9298 11.4728 12.9011 SMD 2084600 -17.5182 -4.52359 -15.7835 0 -0 109.614 PRESSURE: 2084600 -12010.7 143.923 -30.4386 143.923 -11768.7 201.463 -24.2712 187.068 -13016.5 GPRESSURE: 2084600 406.315 271.562 131.589 195.513 363.291 -28.5598 112.614 170.55 -1080.71 PRESSAVG: 2084600 702.113 76.3286 27.2195 76.3286 404.603 48.299 31.4952 38.9936 -1053.96 GPRESSAVG: 2084600 702.424 62.4962 24.284 77.8866 406.501 33.5168 34.5457 38.3001 -1050.66 ENERGY: 2084600 6325.5831 12223.0609 5116.7048 253.1400 -113368.5112 1052.1910 1.0668 0.0000 35548.8493 -52847.9153 311.4569 -88396.7646 -52661.8875 310.2087 -12265.3133 -103.7021 456371.3835 17.5852 19.4206 SMD 2084700 -17.4046 -4.08905 -15.31 0 0 -55.2272 PRESSURE: 2084700 -11988.8 29.5006 223.125 29.5006 -11940.1 101.606 232.636 99.7423 -13522.4 GPRESSURE: 2084700 526.706 208.979 295.39 188.93 514.388 78.9175 356.792 117.799 -1355.57 PRESSAVG: 2084700 573.027 141.355 205.737 141.355 540.229 5.19424 212.811 -3.64901 -1101.9 GPRESSAVG: 2084700 570.051 151.908 206.591 149.179 534.415 7.16575 214.15 0.622954 -1107.7 ENERGY: 2084700 6475.7157 12360.2965 5050.3563 247.8901 -113533.0650 1235.3877 0.9859 0.0000 35371.5592 -52790.8736 309.9036 -88162.4328 -52604.2130 310.3507 -12483.7757 -104.8251 455735.8417 3.7858 -1.0777 SMD 2084800 -17.54 -3.87481 -15.0198 0 0 -156.411 PRESSURE: 2084800 -12104.5 -71.2216 270.661 -71.2216 -11853.2 301.674 283.808 299.011 -13317.7 GPRESSURE: 2084800 564.163 73.1441 152.45 173.898 518.112 14.7347 258.889 45.3571 -1168.31 PRESSAVG: 2084800 500.583 161.643 190.275 161.643 596.615 49.0429 202.366 48.4821 -1138.74 GPRESSAVG: 2084800 499.279 166.122 197.211 156.205 601.432 58.4026 200.603 50.7552 -1132.69 ENERGY: 2084800 6400.5148 12349.8791 5033.5754 238.2325 -113505.7011 1301.7855 1.2630 0.0000 35326.0643 -52854.3866 309.5050 -88180.4509 -52664.8058 310.3646 -12425.1506 -28.6788 456791.4707 -13.8458 -10.6594 SMD 2084900 -17.0928 -3.51416 -15.3512 0 0 -41.6211 PRESSURE: 2084900 -12183.3 366.798 -208.229 366.798 -11828.9 150.193 -197.374 153.595 -13120.1 GPRESSURE: 2084900 45.9786 239.341 -126.301 285.711 301.678 -71.5189 -49.0129 93.1848 -1458.65 PRESSAVG: 2084900 497.764 173.421 119.771 173.421 611.646 76.1164 129.365 77.3942 -1157.2 GPRESSAVG: 2084900 491.989 163.868 124.453 176.653 608.784 67.5246 119.357 72.4181 -1161.78 ENERGY: 2084900 6407.1370 12278.7943 5108.5721 251.8747 -113149.6067 1039.9548 0.5753 0.0000 35245.6499 -52817.0486 308.8005 -88062.6985 -52628.4460 309.7555 -12377.4332 -370.3306 457585.9160 -15.9314 -20.3350 SMD 2085000 -16.8919 -3.23183 -15.8257 0 -0 122.859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2085000 -11749 144.392 220.459 144.392 -11410.8 45.8841 231.856 43.0153 -12294.9 GPRESSURE: 2085000 356.661 -35.622 316.445 179.005 676.278 -44.9401 315.151 -93.0434 -735.493 PRESSAVG: 2085000 480.374 130.265 109.855 130.265 571.523 -27.5231 120.35 -28.843 -1018.96 GPRESSAVG: 2085000 484.344 128.1 92.2705 132.423 565.277 -28.6362 130.368 -17.3518 -1018.24 TIMING: 2085000 CPU: 18938.5, 0.0230292/step Wall: 18938.5, 0.0230292/step, 33.0981 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2085000 6385.9943 12248.1354 5097.9095 250.4712 -113461.3671 1339.1483 0.9773 0.0000 35340.6510 -52798.0803 309.6328 -88138.7312 -52613.3323 310.2337 -11818.2517 99.1488 457415.5543 10.9775 10.4603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2085000 WRITING COORDINATES TO DCD FILE AT STEP 2085000 WRITING COORDINATES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART VELOCITIES SMD 2085100 -16.8494 -3.03899 -15.9199 0 -0 155.26 PRESSURE: 2085100 -11688.9 -13.8265 232.023 -13.8265 -11649.3 18.963 237.641 10.7515 -13217.3 GPRESSURE: 2085100 389.818 62.3602 373.219 67.6374 652.303 181.269 225.387 -54.4025 -1132.47 PRESSAVG: 2085100 545.974 79.2321 155.052 79.2321 522.851 117.842 163.755 111.535 -1096.82 GPRESSAVG: 2085100 548.66 74.7091 161.558 76.5511 535.693 119.791 154.135 108.872 -1094.06 ENERGY: 2085100 6373.3788 12159.1285 5072.3343 249.9672 -113695.4519 1383.6386 1.0271 0.0000 35631.1100 -52824.8675 312.1776 -88455.9775 -52642.8593 310.3466 -12185.1849 -30.1149 456900.3223 -9.3333 -3.2348 SMD 2085200 -17.1191 -3.04119 -15.4198 0 0 -18.818 PRESSURE: 2085200 -11712.4 311.916 244.336 311.916 -11874.2 201.579 253.953 191.702 -13099.1 GPRESSURE: 2085200 296.52 87.0863 258.155 240.25 249.571 154.568 127.736 72.795 -1086.08 PRESSAVG: 2085200 526.957 178.77 62.9888 178.77 432.202 89.0413 69.0629 78.4486 -1079.22 GPRESSAVG: 2085200 536.033 188.152 60.8982 170.798 424.086 91.6211 70.2928 70.1233 -1079.77 ENERGY: 2085200 6378.4441 12377.4382 5095.7589 246.2004 -113498.7106 1260.2518 0.5439 0.0000 35369.1146 -52770.9586 309.8822 -88140.0733 -52588.4873 310.7887 -12228.5779 -179.9953 457129.2050 -40.0209 -39.8853 SMD 2085300 -17.0169 -2.73348 -14.8105 0 0 -230.853 PRESSURE: 2085300 -11783.3 15.1749 -14.0532 15.1749 -12272.2 14.1395 -0.633035 3.71216 -12849.7 GPRESSURE: 2085300 551.719 180.675 18.4557 -70.9378 365.11 -170.109 160.766 -160.356 -954.708 PRESSAVG: 2085300 646.15 102.033 42.8173 102.033 436.681 50.0227 55.7648 38.3354 -1015.51 GPRESSAVG: 2085300 648.742 97.1581 47.4237 108 436.519 52.4986 59.4663 38.974 -1017.49 ENERGY: 2085300 6404.6229 12267.5074 5162.2396 245.4285 -113413.6538 1447.8255 1.0401 0.0000 35225.7585 -52659.2313 308.6262 -87884.9898 -52470.0985 310.0854 -12301.7510 -12.6261 456875.4929 22.4413 22.5915 SMD 2085400 -16.6628 -2.85224 -15.0857 0 0 -135.574 PRESSURE: 2085400 -12253.3 383.736 250.749 383.736 -11266.2 252.833 261.046 252.643 -13077.6 GPRESSURE: 2085400 600.422 350.2 147.119 245.027 817.626 115.275 228.482 10.2787 -1082.43 PRESSAVG: 2085400 447.655 160.057 85.1721 160.057 570.902 157.566 96.9775 151.582 -1104.37 GPRESSAVG: 2085400 444.191 151.345 86.2969 156.973 573.943 155.347 97.0373 154.437 -1099.46 ENERGY: 2085400 6365.7689 12339.7078 5122.8515 245.9890 -113404.2528 1420.1806 0.8038 0.0000 35221.2846 -52687.6665 308.5870 -87908.9511 -52508.5704 310.3836 -12199.0126 111.8732 456875.7046 -28.6060 -27.1093 SMD 2085500 -16.803 -3.54906 -15.0335 0 0 -154.063 PRESSURE: 2085500 -12258.9 21.2068 482.142 21.2068 -11701.8 104.169 488.61 105.823 -13395.4 GPRESSURE: 2085500 314.192 -42.6613 395.312 -191.423 328.726 86.1416 434.486 -24.9564 -1261.5 PRESSAVG: 2085500 497.35 88.8326 176.101 88.8326 520.438 -1.32991 185.29 -1.81303 -1017.87 GPRESSAVG: 2085500 488.52 97.7913 167.423 99.5241 516.897 0.355265 184.569 2.34856 -1017.13 ENERGY: 2085500 6388.6518 12357.4463 5061.2920 263.8736 -113459.0371 1401.1836 0.3972 0.0000 35282.8109 -52703.3817 309.1260 -87986.1926 -52521.4935 309.8549 -12452.0471 -206.1950 456591.5340 -0.0276 -3.9039 SMD 2085600 -17.2753 -4.39298 -15.5572 0 -0 27.5093 PRESSURE: 2085600 -12060.9 -32.1176 107.603 -32.1176 -11569.4 298.15 111.978 292.698 -12541.4 GPRESSURE: 2085600 396.169 30.8316 60.7201 -145.071 643.603 172.688 159.919 161.003 -628.791 PRESSAVG: 2085600 556.798 88.5364 186.664 88.5364 511.432 68.3688 191.753 65.869 -1067.37 GPRESSAVG: 2085600 552.046 90.6105 191.387 96.2857 506.362 70.6174 187.838 58.9606 -1072.09 ENERGY: 2085600 6362.3592 12414.7055 5028.4792 267.7023 -113032.7112 1084.5851 0.8054 0.0000 35146.4917 -52727.5829 307.9317 -87874.0745 -52546.6688 309.6620 -12057.2321 136.9936 456266.1722 0.2875 -4.5600 SMD 2085700 -17.6694 -5.25107 -16.0746 0 -0 206.898 PRESSURE: 2085700 -11999.4 221.986 -316.285 221.986 -11852.8 343.818 -316.748 337.446 -12597.3 GPRESSURE: 2085700 311.608 309.842 -481.676 92.6042 182.705 200.981 -197.824 259.921 -822.571 PRESSAVG: 2085700 367.334 107.898 52.3593 107.898 557.894 77.2 53.9107 71.9472 -932.115 GPRESSAVG: 2085700 379.627 112.507 50.1995 94.1476 557.028 76.9925 69.0753 69.6753 -930.101 ENERGY: 2085700 6423.3244 12400.7686 5017.7317 243.1947 -113311.8187 1190.5769 0.5962 0.0000 35290.6971 -52744.9291 309.1951 -88035.6262 -52564.4348 310.0259 -12149.8443 -109.4194 456421.2759 -2.2954 2.1849 SMD 2085800 -17.9901 -5.31235 -16.044 0 -0 195.948 PRESSURE: 2085800 -11654.7 213.088 -3.47987 213.088 -11619.2 303.601 1.73493 301.515 -12971.3 GPRESSURE: 2085800 55.1144 180.462 -38.0285 85.4504 122.719 -45.4212 94.5079 29.1087 -1193.2 PRESSAVG: 2085800 476.808 58.982 89.5173 58.982 509.184 167.215 94.1079 163.574 -978.457 GPRESSAVG: 2085800 469.693 53.987 96.7142 52.5315 519.592 163.928 87.0498 173.216 -980.763 ENERGY: 2085800 6394.0946 12376.5943 5127.7921 253.8385 -113121.5589 949.1428 0.9296 0.0000 35275.4020 -52743.7650 309.0611 -88019.1670 -52562.4352 309.8578 -12081.7634 -338.4556 456887.6665 2.5119 2.8406 SMD 2085900 -17.5571 -5.16336 -15.7866 0 -0 106.159 PRESSURE: 2085900 -11269.8 -134.469 116.507 -134.469 -11459.5 342.902 121.409 336.972 -12873.6 GPRESSURE: 2085900 919.448 21.3036 90.1504 -75.1879 618.415 283.915 135.017 194.02 -903.942 PRESSAVG: 2085900 528.286 122.627 111.75 122.627 410.509 187.023 117.851 183.459 -997.2 GPRESSAVG: 2085900 528.366 114.973 103.269 142.029 417.003 195.29 123.397 170.975 -989.562 ENERGY: 2085900 6394.0464 12402.0261 5104.2101 257.4424 -113523.5170 1247.3124 0.4423 0.0000 35411.7695 -52706.2678 310.2559 -88118.0373 -52520.6555 310.4744 -11867.6405 211.3072 456595.7717 -19.4684 -14.7310 SMD 2086000 -16.8046 -4.57764 -15.6119 0 -0 45.138 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2086000 -11861.9 273.844 -51.6042 273.844 -12212.8 561.24 -45.5389 557.95 -13307.6 GPRESSURE: 2086000 727.735 144.283 19.8938 237.333 343.012 317.83 7.43535 285.483 -1232.18 PRESSAVG: 2086000 572.77 11.5577 88.6952 11.5577 474.587 64.2576 93.2012 60.5507 -1125.13 GPRESSAVG: 2086000 581.235 19.8987 83.0202 1.09343 474.758 55.6106 92.1895 73.6418 -1126.78 TIMING: 2086000 CPU: 18961.5, 0.0230613/step Wall: 18961.5, 0.0230613/step, 33.1377 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2086000 6310.6068 12439.5233 5105.7567 254.2404 -113308.3627 1103.1524 0.6801 0.0000 35325.7624 -52768.6406 309.5024 -88094.4030 -52581.4988 310.8030 -12460.7668 -53.8127 457006.3406 -25.9229 -23.5942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2086000 WRITING COORDINATES TO DCD FILE AT STEP 2086000 WRITING COORDINATES TO RESTART FILE AT STEP 2086000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2086000 FINISHED WRITING RESTART VELOCITIES SMD 2086100 -16.7947 -3.87798 -15.5332 0 -0 17.4263 PRESSURE: 2086100 -12227.5 309.578 -145.863 309.578 -12414 144.377 -139.827 148.283 -13455.4 GPRESSURE: 2086100 288.865 160.429 47.3903 124.621 353.907 177.382 138.809 81.6867 -1256.96 PRESSAVG: 2086100 745.053 155.407 138.981 155.407 423.61 106.885 145.866 109.299 -1018.5 GPRESSAVG: 2086100 738.006 146.455 155.939 153.608 419.429 109.537 139.835 105.414 -1017.69 ENERGY: 2086100 6383.0363 12276.8310 5042.9656 249.0846 -113075.3355 1069.9942 1.0667 0.0000 35357.9295 -52694.4277 309.7842 -88052.3572 -52507.1220 310.1415 -12699.0030 -204.7293 457606.4913 50.0535 46.5820 SMD 2086200 -17.2678 -3.68396 -15.2894 0 0 -67.6175 PRESSURE: 2086200 -11855.2 295.367 -292.976 295.367 -12363.1 88.5582 -282.533 80.6268 -13232.9 GPRESSURE: 2086200 490.049 174.676 -180.965 322.66 354.793 145.299 -167.45 51.7037 -878.951 PRESSAVG: 2086200 666.297 65.3522 28.2708 65.3522 325.999 -34.0341 37.6858 -38.9889 -998.206 GPRESSAVG: 2086200 661.702 70.2705 25.2213 66.6213 318.088 -32.8113 42.2467 -40.5174 -1003.17 ENERGY: 2086200 6298.7498 12385.2690 5087.0280 251.1443 -113608.6337 1362.8752 0.6934 0.0000 35489.0661 -52733.8080 310.9331 -88222.8741 -52549.7712 310.4503 -12483.7185 -11.3699 456418.9038 -1.9700 -7.7929 SMD 2086300 -17.3461 -3.39576 -15.5303 0 -0 15.7222 PRESSURE: 2086300 -11247.7 34.2297 54.0985 34.2297 -12007.9 -457.145 59.4406 -456.553 -14227 GPRESSURE: 2086300 640.119 22.351 244.225 43.8091 102.786 -204.97 71.2121 -293.979 -1862.23 PRESSAVG: 2086300 717.159 118.222 140.222 118.222 411.674 -134.419 147.695 -134.717 -1076.03 GPRESSAVG: 2086300 721.173 119.407 136.149 119.371 403.91 -127.093 140.072 -133.906 -1077.44 ENERGY: 2086300 6318.6236 12258.3100 5123.2064 254.9312 -113322.2647 1121.1500 1.0912 0.0000 35516.1807 -52728.7714 311.1707 -88244.9521 -52539.1413 310.3339 -12494.2214 -373.1081 457082.4330 17.5997 15.8797 SMD 2086400 -17.3993 -3.44016 -15.5764 0 -0 31.4001 PRESSURE: 2086400 -11031.3 125.425 18.7429 125.425 -11382.3 -56.901 24.5424 -54.9881 -12909.3 GPRESSURE: 2086400 872.39 47.1881 12.9845 36.4688 630.394 123.294 -56.1471 122.68 -925.708 PRESSAVG: 2086400 749.038 25.9913 163.84 25.9913 488.146 -83.6711 172.659 -86.9311 -1210.89 GPRESSAVG: 2086400 745.49 24.1002 156.718 27.4235 494.912 -81.6792 170.204 -85.9746 -1206.48 ENERGY: 2086400 6388.9110 12253.4549 5121.9308 269.4705 -113662.5589 1530.8851 0.5684 0.0000 35347.5971 -52749.7410 309.6937 -88097.3381 -52563.8243 310.4479 -11774.2883 192.3588 456318.6475 8.7650 11.3060 SMD 2086500 -16.7937 -4.0239 -15.4656 0 0 -7.43172 PRESSURE: 2086500 -11312.7 187.839 159.791 187.839 -11274.4 -52.8376 166.861 -57.7078 -13323.2 GPRESSURE: 2086500 674.218 44.9023 51.4411 211.959 733.378 -15.2672 74.2722 -26.7849 -1498.84 PRESSAVG: 2086500 742.897 41.6631 187.487 41.6631 518.627 22.0911 193.285 18.8047 -1244.87 GPRESSAVG: 2086500 751.055 32.7239 197.3 28.2506 525.715 11.9515 198.786 14.6761 -1250.85 ENERGY: 2086500 6445.1666 12286.6846 5100.5567 224.4144 -113439.6975 1235.6551 1.1927 0.0000 35385.7672 -52760.2602 310.0281 -88146.0274 -52572.4968 310.0350 -11970.0961 -30.4134 456721.5837 5.5499 8.6385 SMD 2086600 -16.4977 -4.48587 -15.285 0 0 -70.5111 PRESSURE: 2086600 -11810.8 353.244 65.2181 353.244 -12101.6 -184.959 74.9433 -182.171 -12995.7 GPRESSURE: 2086600 355.654 218.991 108.157 336.412 374.922 -151.398 -38.7675 -2.20898 -1080.48 PRESSAVG: 2086600 638.197 138.098 131.978 138.098 528.152 1.02806 138.652 -5.66517 -1138.53 GPRESSAVG: 2086600 635.071 136.195 122.053 159.309 528.435 -3.72526 135.793 -2.3471 -1126.43 ENERGY: 2086600 6336.4804 12341.6825 5126.1578 248.4071 -113534.7417 1224.1086 0.9319 0.0000 35541.0256 -52715.9477 311.3884 -88256.9734 -52527.4397 309.9153 -12302.6992 -116.6345 456797.4094 9.2728 12.3588 SMD 2086700 -17.0268 -4.5772 -15.1019 0 0 -134.471 PRESSURE: 2086700 -11176.7 408.792 206.744 408.792 -11705.5 53.9991 215.061 52.8846 -12637.9 GPRESSURE: 2086700 1028.27 -35.0057 285.483 94.5902 887.38 -77.1208 54.4229 -142.436 -606.547 PRESSAVG: 2086700 621.461 131.948 177.671 131.948 461.18 -183.846 186.45 -182.127 -1063.47 GPRESSAVG: 2086700 627.95 148.238 180.505 127.488 462.275 -180.508 188.206 -174.82 -1070.33 ENERGY: 2086700 6447.8504 12385.9359 5055.7196 238.9747 -113902.3366 1741.4965 0.4774 0.0000 35255.8282 -52776.0538 308.8896 -88031.8821 -52590.1655 310.6449 -11840.0043 436.3682 456085.7214 6.3918 6.6314 SMD 2086800 -17.5082 -4.19053 -15.2009 0 0 -100.417 PRESSURE: 2086800 -11806.6 684.212 120.091 684.212 -12336.7 265.488 124.843 260.572 -12840.9 GPRESSURE: 2086800 552.639 118.949 192.795 202.725 280.7 112.945 -36.1276 76.7159 -646.777 PRESSAVG: 2086800 647.057 206.093 223.877 206.093 415.655 104.768 229.533 103.466 -1077.61 GPRESSAVG: 2086800 640.281 205.285 230.934 204.026 416.29 104.92 220.156 103.205 -1084.77 ENERGY: 2086800 6498.4654 12244.5013 5112.5048 268.3623 -113362.3374 1269.3778 0.5345 0.0000 35240.4941 -52728.0972 308.7553 -87968.5913 -52547.6394 310.1564 -12328.0675 62.1873 457818.9857 -4.9669 -9.3985 SMD 2086900 -17.3294 -3.87989 -15.3918 0 0 -34.4615 PRESSURE: 2086900 -11277.1 621.056 -12.7787 621.056 -11962.1 159.026 -17.6051 156.34 -12873.2 GPRESSURE: 2086900 1052.7 385.079 -151.767 200.27 351.035 -179.731 -190.456 -153.672 -993.695 PRESSAVG: 2086900 567.195 183.485 166.727 183.485 451.419 42.5453 164.292 39.1173 -1061.75 GPRESSAVG: 2086900 564.526 174.999 158.312 183.195 442.215 33.4687 162.479 34.6907 -1053.73 ENERGY: 2086900 6462.5161 12231.6561 5112.1099 256.2391 -113397.4939 1369.4491 1.0356 0.0000 35235.4418 -52729.0462 308.7110 -87964.4880 -52541.8055 309.7301 -12037.4737 136.6794 457820.0051 -14.3791 -15.6617 SMD 2087000 -17.1613 -3.58316 -15.5798 0 -0 30.4974 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2087000 -11655.5 168.122 -13.9917 168.122 -11919.3 177.895 -20.8189 180.973 -13052.5 GPRESSURE: 2087000 543.761 93.3925 -197.348 126.79 166.29 57.6507 35.6335 98.8909 -948.068 PRESSAVG: 2087000 681.716 175.423 109.715 175.423 499.201 13.145 101.39 12.8131 -1154.76 GPRESSAVG: 2087000 679.312 183.854 122.75 181.872 503.43 23.8553 100.112 22.2321 -1157.41 TIMING: 2087000 CPU: 18984.5, 0.0229598/step Wall: 18984.5, 0.0229598/step, 32.9856 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2087000 6409.8149 12378.8930 5084.3261 259.3080 -113444.6841 1226.2019 1.4158 0.0000 35302.3247 -52782.3996 309.2970 -88084.7243 -52596.9092 310.0211 -12209.1026 -79.3392 457281.0438 8.7202 8.4430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2087000 WRITING COORDINATES TO DCD FILE AT STEP 2087000 WRITING COORDINATES TO RESTART FILE AT STEP 2087000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2087000 FINISHED WRITING RESTART VELOCITIES SMD 2087100 -16.7059 -3.55829 -15.2783 0 0 -74.599 PRESSURE: 2087100 -11552.5 -278.093 21.7753 -278.093 -11973.1 292.92 17.8119 293.772 -13105.6 GPRESSURE: 2087100 465.191 -210.913 -10.8931 -174.908 549.067 -92.4007 12.6822 112.364 -1281.82 PRESSAVG: 2087100 474.707 24.1652 158.658 24.1652 635.866 -15.1934 150.204 -17.1326 -1130.16 GPRESSAVG: 2087100 470.856 25.5668 153.524 26.4214 643.961 -24.8902 156.187 -25.0594 -1131.21 ENERGY: 2087100 6398.0280 12337.0750 5052.3197 234.4838 -113671.5698 1383.6695 0.4147 0.0000 35504.3555 -52761.2236 311.0671 -88265.5791 -52579.6251 310.2215 -12210.4271 -89.1873 457134.7303 -6.5275 -5.4626 SMD 2087200 -16.7595 -3.61173 -14.7947 0 0 -242.938 PRESSURE: 2087200 -11244.3 -235.42 119.241 -235.42 -11061.8 175.635 116.117 168.159 -12901.5 GPRESSURE: 2087200 811.707 -59.0963 137.815 -240.29 1004.95 20.6732 42.772 136.364 -843.441 PRESSAVG: 2087200 577.242 39.6325 81.0095 39.6325 507.647 57.5016 78.1751 53.4243 -1093.05 GPRESSAVG: 2087200 578.337 35.3363 74.2392 28.5877 501.905 60.2355 80.8043 59.383 -1090.62 ENERGY: 2087200 6317.7109 12248.2903 5086.0516 249.4063 -113536.7097 1520.9155 1.4162 0.0000 35317.5609 -52795.3581 309.4305 -88112.9190 -52610.5498 310.4282 -11735.8742 324.4048 456809.0770 -2.7220 -3.4591 LDB: ============= START OF LOAD BALANCING ============== 18996.7 LDB: ============== END OF LOAD BALANCING =============== 18996.7 SMD 2087300 -16.9429 -3.47055 -15.1133 0 0 -132.585 PRESSURE: 2087300 -11738.6 -35.217 44.9363 -35.217 -11951.8 432.16 38.8869 432.794 -13143.4 GPRESSURE: 2087300 336.784 25.8004 64.294 45.3914 340.75 154.389 -97.6151 110.559 -1262.45 PRESSAVG: 2087300 442.008 35.883 95.8587 35.883 608.384 33.2108 90.6848 32.0113 -1135.37 GPRESSAVG: 2087300 450.961 29.1889 99.3843 42.514 603.439 36.9906 97.1722 21.5243 -1130.16 ENERGY: 2087300 6377.4143 12203.3887 5036.5531 229.1114 -113273.6172 1183.5173 0.6449 0.0000 35418.2653 -52824.7222 310.3128 -88242.9876 -52633.7416 309.3396 -12277.9513 -194.9713 457259.9288 -28.3245 -25.2522 LDB: ============= START OF LOAD BALANCING ============== 18999 LDB: TIME 18999 LOAD: AVG 1.50596 MAX 1.53843 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22295 LDB: TIME 18999 LOAD: AVG 1.50596 MAX 1.53843 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22295 LDB: ============== END OF LOAD BALANCING =============== 18999 SMD 2087400 -17.0835 -3.27192 -15.733 0 -0 82.3279 PRESSURE: 2087400 -11803.3 -168.422 149.171 -168.422 -11671.3 -288.744 140.496 -284.559 -13168.6 GPRESSURE: 2087400 431.902 -11.6214 -30.1918 -0.128068 573.891 -222.752 -198.599 -305.066 -1323.08 PRESSAVG: 2087400 469.237 10.2513 126.444 10.2513 515.395 55.6126 121.545 56.2183 -1023.02 GPRESSAVG: 2087400 469.109 16.9204 129.902 15.1126 526.848 46.5977 114.038 62.536 -1023.97 ENERGY: 2087400 6415.7219 12400.9848 5085.1478 246.6483 -113571.1916 1245.1608 0.5694 0.0000 35318.5792 -52858.3793 309.4394 -88176.9586 -52668.4091 309.6332 -12214.3999 -105.7622 457287.5263 -12.7959 -9.3392 SMD 2087500 -17.2145 -3.37684 -15.641 0 -0 50.0277 PRESSURE: 2087500 -11538.1 275.437 -190.364 275.437 -11292.3 -106.123 -186.912 -102.746 -13158.5 GPRESSURE: 2087500 685.698 38.4305 114.736 190.189 736.33 -132.703 -83.8327 -169.602 -1042.32 PRESSAVG: 2087500 579.327 8.14619 91.1411 8.1462 469.922 6.71753 95.7362 5.4923 -1043.37 GPRESSAVG: 2087500 580.703 2.67324 93.0499 7.95935 458.043 19.8328 97.9047 4.10722 -1048.48 ENERGY: 2087500 6385.6509 12311.6826 5020.8369 262.3243 -113361.6975 1178.8424 1.0612 0.0000 35371.2177 -52830.0815 309.9006 -88201.2993 -52643.3696 309.7720 -11996.3143 126.5683 457827.7258 1.9611 -3.2459 SMD 2087600 -16.7603 -4.13416 -15.6285 0 -0 45.3252 PRESSURE: 2087600 -11836.9 166.518 247.264 166.518 -11261.6 84.0278 244.331 91.6132 -13574.6 GPRESSURE: 2087600 488.507 82.8346 379.54 -42.5121 654.071 180.612 151.79 88.0325 -1327.24 PRESSAVG: 2087600 475.327 21.7841 95.3456 21.7841 460.222 61.7037 96.2554 67.9894 -1099 GPRESSAVG: 2087600 475.052 24.42 89.2614 5.77137 469.664 47.314 111.326 69.6198 -1105.18 ENERGY: 2087600 6329.4258 12463.4498 5087.6213 249.6982 -113430.0452 1252.2266 0.5484 0.0000 35256.9955 -52790.0796 308.8999 -88047.0751 -52604.9944 309.4566 -12224.3902 -61.5533 457593.3507 -54.4846 -53.4876 SMD 2087700 -17.0396 -4.6259 -15.4311 0 0 -23.5807 PRESSURE: 2087700 -12076.7 -23.0904 -84.2766 -23.0904 -12734.7 -150.07 -81.26 -147.038 -13670.8 GPRESSURE: 2087700 330.623 -89.9505 108.615 198.756 -277.498 23.3578 -42.2722 -47.352 -1701.12 PRESSAVG: 2087700 698.321 31.8265 127.625 31.8265 514.197 -39.1709 126.096 -33.6113 -1086.08 GPRESSAVG: 2087700 700.81 27.0143 135.664 47.5166 519.044 -29.1541 106.828 -33.8929 -1083.75 ENERGY: 2087700 6367.6615 12386.6259 5117.9238 240.8271 -113292.3766 1044.2657 0.6173 0.0000 35350.5982 -52783.8571 309.7200 -88134.4553 -52596.6582 310.0403 -12827.3951 -549.3314 457252.4669 42.1452 45.3666 SMD 2087800 -17.6669 -4.86061 -15.4773 0 0 -7.90271 PRESSURE: 2087800 -11771.5 -176.051 93.3631 -176.051 -11909.1 -61.2244 93.8032 -48.5438 -13113.1 GPRESSURE: 2087800 621.132 71.3938 6.29718 -30.2909 213.472 -33.2998 -62.1425 -0.237711 -1155.82 PRESSAVG: 2087800 701.364 -13.2039 201.7 -13.2039 457.834 -58.548 202.157 -49.0157 -1134.97 GPRESSAVG: 2087800 690.013 -16.7671 206.753 -14.0171 455.715 -53.4383 201.682 -49.7612 -1127.21 ENERGY: 2087800 6374.2665 12408.7837 5020.5459 258.3276 -113500.3653 1382.7445 0.9757 0.0000 35356.7565 -52697.9648 309.7739 -88054.7213 -52514.7849 309.6196 -12264.5891 -107.0716 456500.1123 8.0751 6.1725 SMD 2087900 -17.9024 -4.65993 -15.6133 0 -0 39.0282 PRESSURE: 2087900 -11612.8 -219.762 -284.372 -219.762 -11895.5 -334.453 -284.28 -321.447 -13726.2 GPRESSURE: 2087900 959.142 -296.971 -87.7627 -99.3958 716.815 -270.356 -155.318 -109.165 -1198.99 PRESSAVG: 2087900 598.446 -56.1669 160.129 -56.1669 532.443 44.7099 173.311 52.6405 -1134.3 GPRESSAVG: 2087900 614.946 -48.2166 151.555 -59.1091 517.993 42.3845 176.645 50.9781 -1140.04 ENERGY: 2087900 6444.4890 12381.0334 5051.8450 262.7889 -113549.4376 1465.5150 0.8229 0.0000 35240.5208 -52702.4227 308.7555 -87942.9435 -52518.7822 309.9604 -12411.4809 158.9902 457102.6287 -1.1368 -2.3669 SMD 2088000 -17.1647 -4.72363 -15.464 0 0 -13.203 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2088000 -11941.6 -124.704 32.4402 -124.704 -12230.9 23.8386 36.1062 31.4588 -13711.2 GPRESSURE: 2088000 340.933 -200.101 2.30563 -30.2299 138.665 -67.1533 -24.2329 -25.3103 -1230.11 PRESSAVG: 2088000 673.866 -95.4715 44.8701 -95.4715 505.785 -38.179 44.7859 -30.0023 -1141.91 GPRESSAVG: 2088000 658.359 -100.029 45.6617 -89.0111 511.107 -37.0714 61.2036 -38.729 -1134.5 TIMING: 2088000 CPU: 19007.4, 0.022904/step Wall: 19007.4, 0.022904/step, 32.8991 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2088000 6442.0544 12335.0174 5041.0180 274.7005 -113609.7065 1496.5093 0.8210 0.0000 35285.4297 -52734.1562 309.1490 -88019.5859 -52545.8533 309.8782 -12627.8871 -250.1703 457005.9585 12.5812 11.6552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2088000 WRITING COORDINATES TO DCD FILE AT STEP 2088000 WRITING COORDINATES TO RESTART FILE AT STEP 2088000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2088000 FINISHED WRITING RESTART VELOCITIES SMD 2088100 -17.2019 -4.73531 -15.588 0 -0 29.5163 PRESSURE: 2088100 -11559.2 120.822 -234.522 120.822 -11922.9 -53.9929 -226.624 -51.5262 -12516.1 GPRESSURE: 2088100 668.067 -266.432 -176.871 -141.016 591.543 -11.8992 -170.484 137.487 -581.402 PRESSAVG: 2088100 636.679 13.328 30.0011 13.328 535.419 -16.1913 34.3404 -9.3071 -1136.61 GPRESSAVG: 2088100 640.866 21.6739 33.1504 -0.098636 530.795 -19.9239 12.116 -0.686085 -1145.63 ENERGY: 2088100 6410.8531 12363.5844 5071.7808 269.6076 -113657.7001 1472.0514 0.8595 0.0000 35320.7747 -52748.1886 309.4587 -88068.9634 -52560.3127 310.0244 -11999.3999 226.0693 456916.9556 11.8283 8.6755 SMD 2088200 -17.2615 -4.84339 -15.7532 0 -0 86.5869 PRESSURE: 2088200 -11131.8 -328.184 40.2141 -328.184 -11217.7 -214.3 40.9973 -214.553 -12958.2 GPRESSURE: 2088200 817.185 -17.8362 109.346 -304.935 884.982 -217.678 -28.7542 -220.567 -959.813 PRESSAVG: 2088200 554.423 19.0136 16.8969 19.0136 516.475 5.29865 20.8936 4.09146 -986.055 GPRESSAVG: 2088200 548.329 26.2636 6.49013 29.5668 512.523 9.95908 28.794 -6.44327 -987.379 ENERGY: 2088200 6315.5933 12253.2055 5093.7312 259.8878 -113213.5113 1247.9255 0.6629 0.0000 35358.7732 -52683.7319 309.7916 -88042.5051 -52494.5962 310.1760 -11769.2260 247.4513 456463.6592 28.2810 24.4909 SMD 2088300 -17.307 -4.97044 -15.5994 0 -0 32.7864 PRESSURE: 2088300 -11738.4 162.618 136.608 162.618 -11329.3 -138.965 133.091 -134.476 -13143.8 GPRESSURE: 2088300 351.877 133.259 23.3908 90.6303 675.418 -16.1879 160.327 -70.4726 -1424.77 PRESSAVG: 2088300 565.324 31.3121 63.4209 31.3121 514.633 -25.1923 61.8543 -24.932 -1132.16 GPRESSAVG: 2088300 573.442 22.243 58.6629 26.3364 522.238 -29.2929 70.252 -11.4189 -1127.62 ENERGY: 2088300 6329.2422 12310.3064 5118.3695 242.4558 -113356.5439 1141.5706 0.9390 0.0000 35443.2230 -52770.4374 310.5315 -88213.6604 -52585.4409 309.4317 -12070.5288 -132.4905 455731.2028 -17.4018 -10.6472 SMD 2088400 -17.1428 -4.92444 -15.536 0 -0 10.4088 PRESSURE: 2088400 -11558.1 110.351 258.961 110.351 -11269.6 -98.5897 260.775 -84.3116 -12805.7 GPRESSURE: 2088400 656.004 81.0623 90.3428 -33.2057 1008.62 -48.7459 110.041 -122.745 -759.676 PRESSAVG: 2088400 564.284 -42.7428 55.4678 -42.7428 626.587 -51.6494 53.7963 -45.7595 -1099.15 GPRESSAVG: 2088400 558.052 -39.2497 72.7865 -27.8336 629.25 -53.4906 46.1201 -48.5638 -1097.63 ENERGY: 2088400 6437.5931 12235.7926 5103.6076 270.3109 -113740.3260 1504.6864 1.1788 0.0000 35359.1061 -52828.0504 309.7945 -88187.1565 -52642.5071 309.6876 -11877.7683 301.6484 455674.9546 30.5722 29.8895 SMD 2088500 -16.9735 -5.05056 -15.4793 0 0 -9.61382 PRESSURE: 2088500 -11771.5 303.674 341.757 303.674 -11625.1 113.652 344.031 123.327 -12833.7 GPRESSURE: 2088500 650.023 161.183 367.972 114.624 535.488 90.6357 213.062 3.51485 -742.6 PRESSAVG: 2088500 636.135 -34.6789 141.546 -34.6789 488.194 -21.0716 142.65 -6.49209 -1112.75 GPRESSAVG: 2088500 642.382 -38.4121 132.228 -48.1189 480.347 -9.90501 145.234 -7.82806 -1111.04 ENERGY: 2088500 6367.2466 12330.4968 5057.6389 270.2491 -113587.1034 1419.3685 0.6787 0.0000 35275.5855 -52865.8394 309.0627 -88141.4248 -52674.9005 309.4067 -12076.7953 147.6368 456090.9893 3.8602 3.8949 SMD 2088600 -17.0651 -5.00638 -15.5724 0 -0 22.3666 PRESSURE: 2088600 -11462.5 -121.005 -69.0733 -121.005 -11556 33.107 -60.3573 39.7587 -13032.3 GPRESSURE: 2088600 764.768 -66.0714 -62.3854 -94.0451 763.323 -205.471 -76.6554 -8.37783 -976.191 PRESSAVG: 2088600 556.962 -46.5566 92.7401 -46.5566 452.193 -80.4497 98.7533 -71.9606 -1074.66 GPRESSAVG: 2088600 558.027 -38.1056 96.9405 -46.8365 459.698 -85.4953 90.8279 -68.7886 -1068.34 ENERGY: 2088600 6411.4805 12238.1465 5086.4221 263.7402 -113489.0966 1335.4494 1.2745 0.0000 35224.3829 -52928.2004 308.6141 -88152.5833 -52745.4186 308.9773 -12016.9282 183.9669 456075.4365 -21.8338 -16.8729 SMD 2088700 -17.5197 -5.07018 -15.5957 0 -0 30.1234 PRESSURE: 2088700 -12012.9 25.6479 -325.255 25.6479 -12186.9 36.3098 -315.572 51.3247 -13244.7 GPRESSURE: 2088700 463.662 -82.9924 -194.224 -22.1923 78.9169 -57.1751 -181.763 18.0661 -1208.43 PRESSAVG: 2088700 676.014 105.903 -7.44187 105.903 414.398 -53.8491 -0.616039 -44.4667 -1070.61 GPRESSAVG: 2088700 665.49 106.551 -12.7731 101.8 409.83 -63.7858 3.03992 -38.9347 -1061.1 ENERGY: 2088700 6437.4581 12330.7635 5112.1048 248.1587 -113547.6518 1291.5219 1.3599 0.0000 35267.7612 -52858.5236 308.9942 -88126.2848 -52678.5653 309.8768 -12481.4932 -221.9496 456854.8713 6.6018 4.7398 SMD 2088800 -17.3772 -4.69325 -15.6992 0 -0 65.7354 PRESSURE: 2088800 -12419.3 24.7815 -198.581 24.7815 -11980.9 -93.6515 -188.445 -89.1261 -12936 GPRESSURE: 2088800 234.402 -100.797 -83.2524 11.975 436.526 72.0882 -156.878 -18.0832 -956.899 PRESSAVG: 2088800 545.811 17.105 -4.81389 17.105 389.375 -89.1647 6.53428 -77.4746 -926.065 GPRESSAVG: 2088800 551.554 8.97342 -2.5504 24.4161 393.422 -82.0237 17.3536 -85.6659 -945.983 ENERGY: 2088800 6511.6549 12250.6814 5013.5297 247.2720 -113205.7250 1156.1118 0.6365 0.0000 35230.0740 -52795.7646 308.6640 -88025.8386 -52610.3918 309.1948 -12445.3930 -95.3236 456380.2408 3.0404 -0.3356 SMD 2088900 -17.1067 -4.53332 -15.4403 0 0 -24.571 PRESSURE: 2088900 -11631.1 -68.3531 164.747 -68.3531 -11934.6 -433.746 172.214 -430.637 -13331.5 GPRESSURE: 2088900 557.867 111.534 13.4201 189.233 157.611 -3.30184 163.256 -117.27 -1170.44 PRESSAVG: 2088900 540.645 89.6201 28.5181 89.6201 487.033 -52.047 37.4454 -46.7774 -1030.45 GPRESSAVG: 2088900 538.887 95.6663 30.6392 92.5864 484.884 -49.8656 29.3342 -42.4743 -1024.54 ENERGY: 2088900 6461.4156 12376.1218 5054.2056 240.8700 -113077.9990 897.4728 0.6182 0.0000 35261.0747 -52786.2204 308.9356 -88047.2951 -52602.9474 309.6422 -12299.0875 -151.6531 456198.0391 -0.9257 -0.2575 SMD 2089000 -17.0353 -4.69782 -15.1238 0 0 -134.867 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2089000 -11322.7 -528.593 5.62712 -528.593 -12130.1 -245.209 19.206 -234.857 -13286 GPRESSURE: 2089000 709.557 -217.713 -3.34732 -203.321 233.15 -196.282 111.597 -179.408 -1292.75 PRESSAVG: 2089000 583.511 -44.296 34.8287 -44.296 385.275 -8.60603 43.5221 -1.96648 -1026.87 GPRESSAVG: 2089000 589.949 -35.0794 32.6439 -48.1222 386.695 -13.6222 28.353 -4.01829 -1038.31 TIMING: 2089000 CPU: 19030.3, 0.0229385/step Wall: 19030.3, 0.0229385/step, 32.9422 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2089000 6324.5918 12268.4191 5092.1121 256.2075 -113221.0152 1135.8346 0.9299 0.0000 35394.2656 -52748.6546 310.1025 -88142.9202 -52562.6342 310.2046 -12246.2512 -116.6797 455729.5261 -19.3605 -20.5549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2089000 WRITING COORDINATES TO DCD FILE AT STEP 2089000 WRITING COORDINATES TO RESTART FILE AT STEP 2089000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2089000 FINISHED WRITING RESTART VELOCITIES SMD 2089100 -17.0097 -4.7135 -15.6184 0 -0 36.5985 PRESSURE: 2089100 -11659.9 -18.5985 47.5045 -18.5985 -12197.7 -21.1522 57.6175 -12.7658 -12939.9 GPRESSURE: 2089100 763.126 -66.4525 271.225 5.79202 293.829 -24.8364 73.6236 10.1846 -964.31 PRESSAVG: 2089100 572.686 8.02005 108.206 8.02005 412.093 -9.2857 120.762 0.0187383 -1025.21 GPRESSAVG: 2089100 573.114 -5.48794 102.781 9.41303 409.075 -2.12686 139.306 5.16923 -1018.75 ENERGY: 2089100 6388.6129 12320.8269 5072.4826 250.1911 -113248.1443 1209.0230 0.7065 0.0000 35159.2311 -52847.0701 308.0433 -88006.3013 -52661.6406 309.5397 -12265.8401 30.8815 456489.4562 -13.4756 -12.1886 SMD 2089200 -17.1409 -4.88333 -15.3792 0 0 -46.8419 PRESSURE: 2089200 -11758.9 -31.1894 140.691 -31.1894 -12062.9 129.526 151.137 120.207 -12649.7 GPRESSURE: 2089200 843.15 -68.8775 146.078 -89.7544 202.918 -229.057 224.196 47.0945 -843.219 PRESSAVG: 2089200 616.153 37.2345 -3.20614 37.2345 336.123 -11.4898 6.10177 -12.8022 -953.41 GPRESSAVG: 2089200 608.39 35.4831 0.856867 31.3935 332.882 -13.4717 -6.78486 -24.3488 -949.397 ENERGY: 2089200 6404.2075 12292.0469 5036.1908 251.9352 -113337.3738 1486.0992 0.7254 0.0000 35013.3067 -52852.8619 306.7648 -87866.1687 -52667.1811 309.1553 -12157.1639 67.6163 457448.4478 -0.3782 -2.7082 SMD 2089300 -17.0061 -4.85591 -15.9049 0 -0 135.438 PRESSURE: 2089300 -11101.7 -298.521 60.6604 -298.521 -11747.8 9.23244 74.4098 3.96216 -12226.9 GPRESSURE: 2089300 1231.28 -83.9296 17.1999 -189.52 392.696 -62.3638 178.95 -31.9607 -359.703 PRESSAVG: 2089300 512.777 -64.7673 -83.7536 -64.7673 374.226 52.0415 -71.8616 47.0128 -1004.16 GPRESSAVG: 2089300 514.464 -61.0872 -87.7705 -69.6812 378.109 45.4802 -65.8832 56.388 -1010.69 ENERGY: 2089300 6428.7869 12235.1061 5049.1817 247.4571 -113485.6255 1484.4051 1.9102 0.0000 35144.1681 -52894.6102 307.9113 -88038.7783 -52714.0280 308.5241 -11692.1445 421.4235 456753.9408 -39.0526 -39.3720 SMD 2089400 -17.1855 -4.91389 -15.8794 0 -0 126.242 PRESSURE: 2089400 -11380.4 -77.1478 117.786 -77.1478 -11667.9 -77.5302 131.462 -79.7463 -13437.3 GPRESSURE: 2089400 770.995 -257.19 58.6699 -191.04 125.82 -83.8342 146.932 -193.942 -1601.5 PRESSAVG: 2089400 715.684 -75.602 31.7612 -75.602 391.314 -63.7302 46.6734 -68.5177 -1055.41 GPRESSAVG: 2089400 708.901 -75.0696 42.8275 -81.338 392.107 -65.1539 49.8849 -68.6921 -1048.89 ENERGY: 2089400 6537.2695 12181.2046 4972.7359 245.5412 -113430.2308 1416.4423 2.1432 0.0000 35233.8843 -52841.0098 308.6974 -88074.8941 -52654.5927 308.8729 -12161.8763 -234.8939 456910.2896 17.1946 17.3738 SMD 2089500 -17.2398 -5.07293 -16.0588 0 -0 188.222 PRESSURE: 2089500 -11667.2 55.3458 50.7097 55.3458 -11591.8 -20.266 60.3028 -19.5602 -12529.1 GPRESSURE: 2089500 460.994 -49.9445 1.84406 171.784 441.821 10.8507 182.275 35.839 -923.884 PRESSAVG: 2089500 659.525 -36.5171 37.939 -36.5171 395.321 5.18673 51.8135 0.644777 -1009.09 GPRESSAVG: 2089500 662.437 -35.2832 30.4617 -29.6355 400.371 4.85521 52.0921 -4.95604 -1009.15 ENERGY: 2089500 6329.4770 12353.9973 5009.7990 252.2670 -113063.4407 1120.3817 1.9396 0.0000 35143.0938 -52852.4852 307.9019 -87995.5789 -52670.7345 309.3292 -11929.3666 -7.0228 457379.2806 15.2508 17.8857 SMD 2089600 -17.4572 -4.98149 -16.09 0 -0 198.721 PRESSURE: 2089600 -11315.3 10.5256 111.176 10.5256 -11906.9 -21.6007 113.731 -13.4462 -12601.5 GPRESSURE: 2089600 894.662 26.1497 38.9134 62.6662 463.87 24.4766 111.861 -136.849 -990.632 PRESSAVG: 2089600 622.239 7.50639 -85.5822 7.50639 492.933 -0.877684 -81.5782 7.97059 -1111.15 GPRESSAVG: 2089600 627.628 1.18165 -76.8636 3.75353 488.909 0.181719 -97.9631 12.691 -1112.13 ENERGY: 2089600 6382.1936 12195.3021 5089.5833 246.7969 -113401.7784 1239.8938 0.8908 0.0000 35394.2571 -52852.8608 310.1025 -88247.1179 -52663.0648 309.4637 -11941.2320 122.6334 455925.1962 1.3392 1.4676 SMD 2089700 -17.4149 -5.22281 -15.4916 0 0 -9.52126 PRESSURE: 2089700 -11813.8 -141.532 226.635 -141.532 -11710.7 10.2031 233.26 13.1878 -12972.9 GPRESSURE: 2089700 445.903 -209.431 113.411 -211.513 587.581 -31.8627 167.522 -156.546 -1144.09 PRESSAVG: 2089700 591.797 -84.9283 67.4315 -84.9283 453.846 15.7574 70.2961 23.2579 -1112.17 GPRESSAVG: 2089700 596.46 -70.1029 61.1337 -75.4169 462.871 6.96727 75.2945 16.58 -1115.76 ENERGY: 2089700 6276.0605 12405.8041 5042.8014 233.5469 -113394.2276 1330.9652 1.2624 0.0000 35291.8661 -52811.9210 309.2054 -88103.7871 -52621.0324 309.6662 -12165.7704 -36.8677 457066.2839 -22.1740 -18.8082 SMD 2089800 -17.6143 -5.56123 -15.5198 0 0 -0.0700838 PRESSURE: 2089800 -11608.9 -133.771 121.05 -133.771 -12101.6 350.529 130.09 355.353 -13424.3 GPRESSURE: 2089800 816.945 -196.566 66.7813 -187.539 533.731 230 16.9253 164.31 -1145.06 PRESSAVG: 2089800 634.28 -49.7812 73.0071 -49.7812 454.329 114.203 83.2 118.727 -1053.91 GPRESSAVG: 2089800 638.755 -65.7321 74.7097 -40.7023 454.471 123.828 96.5447 128.445 -1045.94 ENERGY: 2089800 6332.6771 12324.7376 5066.3337 248.3897 -113350.5896 1320.7712 0.9913 0.0000 35213.6385 -52843.0506 308.5200 -88056.6891 -52650.5763 309.8539 -12378.2588 68.5395 456556.4473 11.5648 15.7635 SMD 2089900 -17.6071 -5.65835 -15.5997 0 -0 27.3564 PRESSURE: 2089900 -11902.9 -26.8869 156.641 -26.8869 -12241.8 563.873 162.748 566.66 -12934.3 GPRESSURE: 2089900 619.575 -133.075 51.6087 -135.324 295.607 206.111 265.345 123.587 -1134.65 PRESSAVG: 2089900 675.718 48.5615 118.715 48.5615 454.563 42.7987 126.171 46.4977 -1106.54 GPRESSAVG: 2089900 666.293 55.7095 118.783 33.6051 442.637 45.3974 123.109 34.8048 -1103.43 ENERGY: 2089900 6377.7068 12312.5424 5050.4399 240.5467 -113150.0868 1073.4961 1.1642 0.0000 35239.8257 -52854.3649 308.7494 -88094.1906 -52667.1586 309.6595 -12359.6842 -73.1547 456840.9947 7.9138 1.8325 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2090000 -17.3914 -5.81685 -15.5571 0 -0 12.1799 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2090000 -11625.3 -180.711 -44.8094 -180.711 -12118.1 283.115 -45.076 295.034 -13206.9 GPRESSURE: 2090000 850.588 -76.5237 -141.826 -51.7902 576.979 222.453 -29.7769 273.225 -983.414 PRESSAVG: 2090000 707.185 -24.4015 59.6806 -24.4015 504.597 122.287 59.4481 127.734 -1118.55 GPRESSAVG: 2090000 702.892 -25.9895 61.3246 -9.6332 512.385 119.34 56.4199 136.612 -1125.76 TIMING: 2090000 CPU: 19053.3, 0.0229359/step Wall: 19053.3, 0.0229359/step, 32.9322 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090000 6370.0958 12244.9119 5093.6377 271.0142 -113369.6303 1324.0995 0.7782 0.0000 35179.0644 -52886.0286 308.2171 -88065.0930 -52700.9216 309.8945 -12316.7559 148.0510 455661.5256 31.0766 29.8395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2090000 WRITING COORDINATES TO DCD FILE AT STEP 2090000 WRITING COORDINATES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART VELOCITIES SMD 2090100 -17.5046 -5.39335 -15.7162 0 -0 67.1242 PRESSURE: 2090100 -11932.1 -159.468 157.811 -159.468 -11918.6 -107.215 158.005 -94.0008 -12977.7 GPRESSURE: 2090100 277.381 135.199 230.487 158.584 426.22 -90.1952 108.878 -87.6522 -1074.96 PRESSAVG: 2090100 762.412 -36.3262 51.1341 -36.3262 449.7 42.2907 51.3898 56.4046 -1184.8 GPRESSAVG: 2090100 767.357 -32.803 51.0113 -42.815 441.765 44.7075 47.8149 54.5632 -1182.65 ENERGY: 2090100 6440.1560 12264.5327 5062.8229 245.0948 -113206.3870 1047.0452 0.6421 0.0000 35253.2121 -52892.8812 308.8667 -88146.0933 -52710.8658 309.1921 -12276.1182 -123.7861 456063.1768 9.1053 8.8229 SMD 2090200 -17.3646 -5.23168 -15.6257 0 -0 35.3184 PRESSURE: 2090200 -11849.5 -325.11 -118.386 -325.11 -11792.4 348.894 -120.51 362.318 -12928.7 GPRESSURE: 2090200 322.613 -228.214 -94.2801 -73.945 256.057 293.19 -83.0866 121.171 -1356.95 PRESSAVG: 2090200 642.822 43.7886 54.4802 43.7886 410.04 117.463 53.8433 130.647 -1031 GPRESSAVG: 2090200 634.054 45.6327 46.6089 40.1357 408.133 111.64 63.1394 139.927 -1036.93 ENERGY: 2090200 6446.1430 12227.3618 5046.4427 243.3155 -113172.4327 1011.4268 0.9332 0.0000 35346.1568 -52850.6530 309.6810 -88196.8098 -52668.2446 309.7320 -12190.1940 -259.4276 455701.2716 7.2863 1.7518 SMD 2090300 -17.3965 -4.95574 -15.7532 0 -0 79.2599 PRESSURE: 2090300 -10897.9 -90.5623 75.1798 -90.5623 -11440.8 -17.0179 77.9157 -5.64422 -13322.8 GPRESSURE: 2090300 1143.8 -5.1329 140.683 -40.8151 478.199 -60.6516 122.401 -209.042 -1158.59 PRESSAVG: 2090300 699.595 -43.0187 5.59354 -43.0187 421.825 82.5451 5.4486 92.8704 -1084.13 GPRESSAVG: 2090300 712.37 -47.894 13.259 -43.9731 425.101 82.4221 -2.79278 78.587 -1085.63 ENERGY: 2090300 6362.6242 12329.5646 5081.4933 238.1893 -113205.9874 1158.7675 0.6125 0.0000 35148.0945 -52886.6414 307.9457 -88034.7359 -52698.6340 309.2654 -11887.1606 154.4698 455638.8319 12.4316 17.2798 SMD 2090400 -17.4404 -4.67511 -15.9724 0 -0 155.082 PRESSURE: 2090400 -10405 -284.654 -211.151 -284.654 -11400.6 241.667 -202.327 253.07 -12832.5 GPRESSURE: 2090400 1229.87 -38.7228 -106.18 -186.559 492.922 94.0187 -204.469 111.622 -726.129 PRESSAVG: 2090400 734.179 98.7718 -11.8507 98.7718 305.05 30.7999 -5.82958 42.7844 -1097.1 GPRESSAVG: 2090400 727.071 102.815 -11.4511 93.1991 311.705 32.9434 -2.90416 40.6617 -1090.78 ENERGY: 2090400 6347.4996 12280.4405 4974.2286 255.4399 -113326.3078 1249.1847 1.4427 0.0000 35343.6622 -52874.4096 309.6592 -88218.0718 -52688.0286 309.3637 -11546.0480 332.2195 456289.2726 -19.2912 -17.3343 SMD 2090500 -17.1102 -4.32459 -15.4629 0 0 -22.2828 PRESSURE: 2090500 -11522.6 177.216 -215.552 177.216 -11538.6 166.458 -204.502 165.19 -13780 GPRESSURE: 2090500 515.367 -16.168 -218.611 79.429 346.574 164.32 -169.574 -4.22036 -1547.72 PRESSAVG: 2090500 762.279 2.54046 -25.2616 2.54046 396.798 51.4737 -17.4421 53.731 -1076.45 GPRESSAVG: 2090500 757.977 -6.86443 -31.8686 2.81242 402.974 44.2461 -9.32476 58.9908 -1073.25 ENERGY: 2090500 6407.3446 12420.4710 5061.1588 243.4750 -113181.2064 1064.4324 0.9418 0.0000 35179.2312 -52804.1515 308.2185 -87983.3827 -52621.5121 310.0778 -12280.3791 -228.5944 455836.2641 27.5432 29.2348 SMD 2090600 -16.4939 -4.18856 -15.7356 0 -0 72.1199 PRESSURE: 2090600 -11779.3 381.811 46.931 381.811 -11857.4 33.3471 58.8328 28.7783 -13586 GPRESSURE: 2090600 475.978 238.807 108.64 -13.8075 554.596 -3.44185 16.6639 -3.03672 -1356.78 PRESSAVG: 2090600 679.167 99.1228 37.8198 99.1228 480.4 10.6366 50.251 5.79693 -1180.36 GPRESSAVG: 2090600 697.383 99.392 45.0258 92.9233 474.701 21.962 41.9534 -1.42328 -1183.07 ENERGY: 2090600 6431.5221 12360.0331 5067.1783 263.3417 -113378.4222 1230.9426 1.1302 0.0000 35273.6071 -52750.6671 309.0454 -88024.2741 -52566.7614 310.1098 -12407.5563 -108.7350 455295.6198 -6.9314 -3.6637 SMD 2090700 -16.5581 -4.05644 -15.8457 0 -0 110.022 PRESSURE: 2090700 -11270.1 56.8146 -121.401 56.8146 -11406.5 163.548 -113.915 162.722 -12818 GPRESSURE: 2090700 1053.83 134.877 63.9741 0.553145 1063.92 -70.9391 79.4839 -275.758 -884.232 PRESSAVG: 2090700 702.939 -68.4307 69.4236 -68.4307 424.188 -47.2917 78.702 -49.7819 -1196.49 GPRESSAVG: 2090700 694.717 -56.5108 66.6285 -68.5515 423.453 -51.2069 85.4035 -48.84 -1198.58 ENERGY: 2090700 6304.4108 12320.4983 5053.7257 236.8522 -113340.3617 1286.1355 0.5212 0.0000 35396.7122 -52741.5057 310.1240 -88138.2179 -52552.3692 310.7246 -11831.5095 411.1746 455888.9370 -23.1220 -26.8045 SMD 2090800 -17.2923 -3.86832 -15.6137 0 -0 29.0795 PRESSURE: 2090800 -11597.8 -12.2983 -57.4668 -12.2983 -12411.3 -145.813 -51.4066 -138.624 -13626.9 GPRESSURE: 2090800 654.008 -220.516 225.031 -91.9633 -53.4523 -360.508 124.68 -265.547 -1566.18 PRESSAVG: 2090800 781.734 47.1351 85.8902 47.1351 549.71 -39.5734 91.7181 -35.8729 -1271.71 GPRESSAVG: 2090800 771.101 42.3644 89.3043 62.3173 545.745 -38.9253 81.1331 -37.6953 -1270.05 ENERGY: 2090800 6421.5454 12187.2568 5093.4865 229.5860 -113250.1682 1298.9930 0.6775 0.0000 35274.4661 -52744.1568 309.0529 -88018.6229 -52561.3656 310.0713 -12545.3558 -321.8739 456414.3308 19.9127 15.5982 SMD 2090900 -17.104 -3.41339 -16.0002 0 -0 162.99 PRESSURE: 2090900 -11908.5 167.09 22.1033 167.09 -12239.2 169.122 27.5239 176.644 -13172.8 GPRESSURE: 2090900 458.947 -14.1661 284.665 159.695 139.187 129.569 81.05 168.176 -1317.95 PRESSAVG: 2090900 730.038 -35.5129 130.525 -35.5129 506.67 -38.3431 134.326 -26.7851 -1206.53 GPRESSAVG: 2090900 735.241 -39.9536 124.203 -37.104 508.409 -35.9201 148.599 -22.8873 -1212.6 ENERGY: 2090900 6430.7798 12169.8486 5115.0953 253.8004 -113252.0381 1295.5855 0.9353 0.0000 35187.9006 -52798.0925 308.2945 -87985.9932 -52612.9636 309.4797 -12440.1748 -239.9371 455846.6404 10.0580 10.3484 SMD 2091000 -17.3479 -3.43532 -15.6331 0 -0 35.1283 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2091000 -10617.9 64.6392 134.684 64.6392 -11492 -227.977 165.709 -231.832 -12700.2 GPRESSURE: 2091000 1343.87 89.1793 129.512 83.24 529.756 46.2152 127.428 -29.7271 -1118.66 PRESSAVG: 2091000 681.889 -51.0181 4.03387 -51.0181 511.186 -71.2573 19.2676 -68.0212 -1170.92 GPRESSAVG: 2091000 676.935 -54.7842 3.03571 -51.2427 504.438 -66.0356 7.12757 -57.356 -1169.72 TIMING: 2091000 CPU: 19076.2, 0.0229559/step Wall: 19076.2, 0.0229559/step, 32.9544 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2091000 6401.8121 12183.1396 5074.2972 257.4162 -113305.5669 1238.3686 1.5852 0.0000 35309.2669 -52839.6811 309.3578 -88148.9480 -52651.6427 310.4736 -11603.3717 251.6545 455813.6416 7.3842 3.8854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2091000 WRITING COORDINATES TO DCD FILE AT STEP 2091000 WRITING COORDINATES TO RESTART FILE AT STEP 2091000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2091000 FINISHED WRITING RESTART VELOCITIES SMD 2091100 -17.2362 -4.01097 -15.9902 0 -0 158.833 PRESSURE: 2091100 -11462.6 -36.8993 -162.785 -36.8993 -11479.3 -27.482 -157.791 -25.4134 -12842.2 GPRESSURE: 2091100 719.091 -148.899 -68.6934 28.1373 545.05 75.1621 -152.433 23.9536 -936.656 PRESSAVG: 2091100 561.917 49.6068 147.861 49.6068 629.99 -16.2982 160.364 -12.5722 -1289.93 GPRESSAVG: 2091100 567.485 51.8781 140.273 42.4133 632.926 -23.3396 166.184 -17.7303 -1291.01 ENERGY: 2091100 6395.6196 12176.8490 5076.2165 244.6981 -113518.9442 1454.6523 0.7780 0.0000 35287.5190 -52882.6116 309.1673 -88170.1306 -52698.2608 309.0904 -11928.0330 109.1616 455299.3274 -32.6737 -30.1998 SMD 2091200 -17.2779 -4.41618 -15.9091 0 -0 130.297 PRESSURE: 2091200 -11323.9 -132.181 275.821 -132.181 -11675.1 151.212 288.631 150.349 -13267.2 GPRESSURE: 2091200 601.378 83.3115 237.608 32.2412 414.216 187.026 247.261 131.141 -1317.5 PRESSAVG: 2091200 563.124 43.9776 89.752 43.9776 596.702 -4.65643 100.283 -4.18545 -1151.24 GPRESSAVG: 2091200 565.56 54.3809 94.1996 53.4131 597.495 -0.979313 97.4324 -17.0366 -1137.11 ENERGY: 2091200 6383.7895 12291.2494 5075.0503 240.6736 -113353.7419 1156.4278 1.2576 0.0000 35254.8021 -52950.4916 308.8807 -88205.2937 -52767.6729 309.3841 -12088.7405 -100.6367 455911.2548 2.8628 8.6478 LDB: ============= START OF LOAD BALANCING ============== 19088.5 LDB: ============== END OF LOAD BALANCING =============== 19088.5 SMD 2091300 -17.4805 -4.09703 -16.118 0 -0 202.526 PRESSURE: 2091300 -11531 -525.405 573.516 -525.405 -11762.1 -76.2099 573.841 -73.6309 -13439 GPRESSURE: 2091300 793.952 -36.3573 383.877 -132.608 333.709 -91.9967 252.66 63.3121 -1459.56 PRESSAVG: 2091300 730.704 -13.6994 40.1828 -13.6994 458.53 -93.9607 46.1368 -92.7808 -1127.94 GPRESSAVG: 2091300 737.224 -22.6362 43.0151 -5.93574 463.508 -92.5334 53.2839 -86.0045 -1128.67 ENERGY: 2091300 6383.2348 12222.8572 5006.3238 226.1835 -113419.3678 1248.3897 0.3622 0.0000 35375.6933 -52956.3233 309.9398 -88332.0166 -52772.5814 309.5256 -12244.0517 -110.6319 455319.0069 20.4309 24.0205 LDB: ============= START OF LOAD BALANCING ============== 19090.7 LDB: TIME 19090.7 LOAD: AVG 1.49747 MAX 1.54362 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21362 LDB: TIME 19090.7 LOAD: AVG 1.49747 MAX 1.54362 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21362 LDB: ============== END OF LOAD BALANCING =============== 19090.7 SMD 2091400 -17.4578 -3.78686 -16.1748 0 -0 221.911 PRESSURE: 2091400 -11593.3 71.8848 372.309 71.8848 -12167 -199.766 372.735 -194.896 -13206.3 GPRESSURE: 2091400 865.442 180.923 152.083 157.429 532.796 -270.6 369.27 -126.759 -876.709 PRESSAVG: 2091400 567.703 10.2322 135.41 10.2322 434.722 -9.28652 133.424 -8.48189 -1078.42 GPRESSAVG: 2091400 575.726 10.4647 133.913 0.933584 434.341 -11.5988 133.048 -11.178 -1086.49 ENERGY: 2091400 6368.4507 12298.7303 5041.1979 243.3366 -113648.0317 1351.0533 0.6749 0.0000 35362.6340 -52981.9538 309.8254 -88344.5879 -52799.1193 309.2626 -12322.1979 173.8429 454347.6851 -25.3312 -25.4755 SMD 2091500 -17.0969 -3.83403 -15.7904 0 -0 88.0302 PRESSURE: 2091500 -11957.8 -517.31 297.011 -517.31 -12573.4 -154.352 296.999 -139.256 -14086 GPRESSURE: 2091500 799.893 -239.047 17.6703 -163.419 149.731 -86.977 217.534 -13.2 -1678.37 PRESSAVG: 2091500 734.844 27.7368 84.5268 27.7368 422.801 14.681 87.7319 25.1513 -1105.94 GPRESSAVG: 2091500 724.391 31.2117 97.4485 31.6881 427.629 19.09 85.5704 18.9466 -1107.7 ENERGY: 2091500 6418.1784 12307.9535 5092.4976 253.3407 -113565.1526 1280.5759 1.0044 0.0000 35228.0572 -52983.5449 308.6463 -88211.6021 -52794.7673 309.8094 -12872.3836 -242.9162 455298.1023 17.2357 14.7740 SMD 2091600 -16.93 -3.49657 -15.6875 0 -0 51.929 PRESSURE: 2091600 -11822.7 -271.442 416.083 -271.442 -12523.8 521.75 429.131 540.762 -13522.9 GPRESSURE: 2091600 617.458 76.8203 189.2 -83.753 130.547 236.309 154.009 322.264 -1235.39 PRESSAVG: 2091600 854.05 6.32145 22.3649 6.32145 351.978 159.249 30.0116 174.903 -1177.99 GPRESSAVG: 2091600 848.017 -2.17803 20.2882 -4.74494 346.074 155.734 32.884 183.146 -1184.4 ENERGY: 2091600 6354.0604 12188.4836 5072.1638 251.6069 -113724.1844 1418.3308 1.9090 0.0000 35423.3883 -53014.2414 310.3577 -88437.6297 -52831.0230 309.0062 -12623.1466 -162.4616 455450.9671 9.3464 3.2303 SMD 2091700 -17.1059 -3.10967 -15.549 0 -0 3.45671 PRESSURE: 2091700 -11245.1 220.5 -37.2651 220.5 -11532.6 -121.874 -17.4407 -114.336 -12318.3 GPRESSURE: 2091700 1207.7 269.983 160.807 87.3396 633.678 36.2635 98.6638 -294.517 -576.556 PRESSAVG: 2091700 779.816 -23.4566 -29.9502 -23.4566 351.648 -1.03953 -18.0865 16.8722 -1159.33 GPRESSAVG: 2091700 781.036 -24.9116 -28.0042 -18.6466 344.967 -2.04672 -22.9244 17.4213 -1156.62 ENERGY: 2091700 6386.8212 12284.9542 5089.9589 229.6027 -113715.2869 1490.4206 0.9468 0.0000 35307.9571 -52924.6255 309.3464 -88232.5826 -52738.6857 309.3037 -11698.6503 421.6082 455437.7266 -9.2876 -10.2041 SMD 2091800 -16.6921 -2.92975 -15.6677 0 -0 44.3781 PRESSURE: 2091800 -11982.6 -96.1641 -341.918 -96.1641 -11962.3 167.126 -339.651 179.263 -13379.9 GPRESSURE: 2091800 92.7507 -11.4558 -12.2797 39.1668 214.327 -10.918 -60.8572 -22.9465 -1344.76 PRESSAVG: 2091800 719.034 9.97985 -25.1257 9.97985 356.836 70.188 -18.0199 82.2129 -1024.52 GPRESSAVG: 2091800 722.772 14.8502 -26.0293 9.49908 366.109 71.7567 -11.7287 81.5467 -1028.62 ENERGY: 2091800 6441.9311 12239.1018 5065.3063 232.9970 -113367.8269 1157.5066 0.6326 0.0000 35318.3088 -52912.0427 309.4371 -88230.3515 -52725.9644 310.1909 -12441.6238 -345.8945 456246.6564 17.1175 20.0855 SMD 2091900 -16.7988 -3.26532 -15.656 0 -0 39.9589 PRESSURE: 2091900 -11067.6 120.064 -351.776 120.064 -11397.2 193.743 -343.749 199.214 -12581 GPRESSURE: 2091900 1158.07 34.6954 -86.0602 165.469 662.197 -97.8729 182.269 79.6047 -451.973 PRESSAVG: 2091900 735.839 -38.6257 -20.2733 -38.6257 356.709 45.363 -15.9475 53.4064 -1181.06 GPRESSAVG: 2091900 732.423 -41.1492 -17.1449 -46.9164 350.912 41.994 -8.13685 53.2388 -1172.91 ENERGY: 2091900 6416.8614 12297.5770 5047.2972 246.8262 -113614.0310 1352.8559 0.9868 0.0000 35284.0920 -52967.5345 309.1373 -88251.6264 -52783.3220 310.2625 -11681.9204 456.0971 454805.4474 -29.5045 -29.8585 SMD 2092000 -16.7583 -3.3986 -15.7313 0 -0 65.763 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2092000 -11846.7 204.342 -207.14 204.342 -12084.8 255.386 -196.877 259.976 -12259.9 GPRESSURE: 2092000 685.289 65.3985 -221.009 167.963 339.386 215.432 -73.1702 188.823 -418.842 PRESSAVG: 2092000 584.432 -27.4723 -8.69751 -27.4723 361.274 72.72 1.64267 76.9731 -917.922 GPRESSAVG: 2092000 588.409 -15.1798 -9.65472 -17.7633 363.212 72.9481 -20.6871 78.791 -910.204 TIMING: 2092000 CPU: 19099.2, 0.0229573/step Wall: 19099.2, 0.0229573/step, 32.9501 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2092000 6409.0800 12252.0928 5014.7767 239.9451 -113636.4742 1443.7215 1.1842 0.0000 35267.0316 -53008.6423 308.9878 -88275.6739 -52823.7346 309.6425 -12063.8001 201.9443 454769.5490 9.2612 13.8056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2092000 WRITING COORDINATES TO DCD FILE AT STEP 2092000 WRITING COORDINATES TO RESTART FILE AT STEP 2092000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2092000 FINISHED WRITING RESTART VELOCITIES SMD 2092100 -16.7822 -3.54707 -15.871 0 -0 113.959 PRESSURE: 2092100 -12092.1 224.571 122.195 224.571 -12946.7 145.12 128.113 154.259 -12758.9 GPRESSURE: 2092100 98.6897 115.161 129.906 11.3371 -75.4671 144.15 68.7499 293.411 -1068.39 PRESSAVG: 2092100 658.095 99.9529 32.8632 99.9529 294.76 58.8582 39.1008 65.959 -884.042 GPRESSAVG: 2092100 660.741 85.0059 27.9013 107.538 294.212 65.9574 51.0696 65.7725 -898.051 ENERGY: 2092100 6377.1853 12295.4098 5055.8391 234.3207 -113536.8215 1250.1255 0.5853 0.0000 35255.3278 -53068.0281 308.8853 -88323.3559 -52876.6473 309.3869 -12599.2193 -348.3884 455928.3840 22.9376 18.9673 SMD 2092200 -17.2901 -3.72445 -15.8343 0 -0 100.833 PRESSURE: 2092200 -11143.2 361.78 40.9009 361.78 -11944.9 55.2912 45.7933 57.5237 -12873.9 GPRESSURE: 2092200 824.612 200.528 92.0892 116.967 680.753 53.6932 83.736 209.468 -919.744 PRESSAVG: 2092200 646.02 14.3517 79.9076 14.3517 407.389 56.1578 83.6307 63.8812 -976.571 GPRESSAVG: 2092200 630.623 21.4682 83.729 -1.21711 405.959 50.874 72.473 67.7632 -976.244 ENERGY: 2092200 6355.6514 12236.3867 5063.6203 258.8303 -113398.6779 1234.6626 0.9664 0.0000 35126.4261 -53122.1340 307.7559 -88248.5601 -52938.7453 309.5380 -11987.2958 195.2070 454537.8956 25.6128 20.1125 SMD 2092300 -17.5669 -4.34155 -15.6204 0 -0 26.2081 PRESSURE: 2092300 -11564.9 -469.459 37.9564 -469.459 -11675.6 80.7113 49.7547 82.9769 -13073.1 GPRESSURE: 2092300 624.684 -235.088 -76.6452 -183.984 681.453 100.525 109.296 66.1965 -1199.78 PRESSAVG: 2092300 595.855 63.5414 108.263 63.5414 409.565 67.2696 120.354 66.3612 -1093.45 GPRESSAVG: 2092300 599.604 53.8115 95.2685 65.5147 408.111 73.6608 131.402 60.4719 -1086.76 ENERGY: 2092300 6467.3432 12273.2500 5039.5638 239.2777 -113299.5364 1049.4251 1.8380 0.0000 35081.9969 -53146.8417 307.3666 -88228.8385 -52968.7887 309.0059 -12104.5408 35.4516 455507.1938 -29.3417 -26.3478 SMD 2092400 -17.4081 -4.66847 -15.8134 0 -0 92.8994 PRESSURE: 2092400 -11385.9 452.694 8.76896 452.694 -12006.8 26.1198 15.9512 24.917 -13135.1 GPRESSURE: 2092400 709.294 259.025 50.3608 346.673 475.828 83.065 54.5689 31.9797 -1118.39 PRESSAVG: 2092400 575.603 13.2555 86.2495 13.2555 383.061 93.8903 95.254 94.8545 -953.346 GPRESSAVG: 2092400 578.694 10.194 86.9601 14.7982 389.019 84.531 92.7252 97.7077 -955.301 ENERGY: 2092400 6359.2245 12137.9145 5043.8555 233.9386 -113351.9163 1220.1296 1.2515 0.0000 35223.6431 -53131.9590 308.6077 -88355.6021 -52942.9267 308.6981 -12175.9389 22.2451 455746.4027 1.7729 4.1374 SMD 2092500 -17.5435 -4.94389 -16.0013 0 -0 157.822 PRESSURE: 2092500 -11814.6 -83.8044 -90.1905 -83.8044 -11765.5 54.571 -82.3037 56.5069 -13214.7 GPRESSURE: 2092500 351.223 -132.228 74.5984 -64.3738 612.371 146.438 24.6566 -60.2774 -920.72 PRESSAVG: 2092500 641.021 115.69 67.5142 115.69 521.32 43.7101 76.3158 40.2162 -1142.67 GPRESSAVG: 2092500 648.079 112.344 71.9769 120.735 516.235 50.9136 68.8495 28.0697 -1134.58 ENERGY: 2092500 6288.6971 12251.2009 5070.8160 235.9129 -113591.9614 1144.6470 0.8906 0.0000 35412.9182 -53186.8788 310.2660 -88599.7970 -52996.1574 309.3030 -12264.9422 14.2913 455820.9528 6.5585 9.9109 SMD 2092600 -17.166 -5.01193 -15.9179 0 -0 128.501 PRESSURE: 2092600 -11739.8 -38.2865 -239.072 -38.2865 -12209.4 -139.748 -227.211 -136.092 -13050.7 GPRESSURE: 2092600 516.871 -59.0308 42.1636 -77.9393 304.969 -95.6673 -64.4861 -15.9256 -940.561 PRESSAVG: 2092600 687.999 125.406 41.9306 125.406 451.566 17.7177 51.9097 23.7621 -1042.17 GPRESSAVG: 2092600 684.585 145.976 43.608 121.807 457.793 16.0119 62.1156 26.0603 -1042.51 ENERGY: 2092600 6426.6132 12345.9757 5040.1323 258.7936 -113645.6801 1344.9680 1.6071 0.0000 34966.6508 -53260.9394 306.3560 -88227.5902 -53078.8958 309.7756 -12333.3003 -39.5736 455728.9745 32.4668 33.2897 SMD 2092700 -17.2471 -5.02714 -16.0125 0 -0 161.009 PRESSURE: 2092700 -11539.7 162.754 132.762 162.754 -12556.9 -229.642 143.345 -237.62 -13084.7 GPRESSURE: 2092700 657.7 177.737 43.4859 -105.805 -57.1411 -154.783 186.532 -82.7678 -951.463 PRESSAVG: 2092700 637.302 121.795 118.697 121.795 524.99 47.5906 132.707 43.5256 -1165.21 GPRESSAVG: 2092700 636.298 112.033 123.087 127.744 513.75 46.7127 131.062 56.4331 -1164.08 ENERGY: 2092700 6380.0536 12249.7315 4997.1783 241.4015 -113528.7112 1189.1734 1.7986 0.0000 35226.4057 -53242.9686 308.6319 -88469.3743 -53047.1923 308.1608 -12393.7636 -116.9679 455927.7528 -0.9717 -4.6760 SMD 2092800 -16.9438 -5.00565 -15.9175 0 -0 127.663 PRESSURE: 2092800 -11641.7 191.243 528.603 191.243 -11892.4 64.9741 540.354 59.0169 -13504.5 GPRESSURE: 2092800 600.157 208.1 422.645 46.6116 599.91 192.57 395.721 143.271 -1228.61 PRESSAVG: 2092800 603.461 180.004 116.362 180.004 476.335 33.5636 128.374 27.5148 -1084.14 GPRESSAVG: 2092800 609.42 184.469 109.3 185.384 476.026 31.7204 127.362 24.0493 -1095.76 ENERGY: 2092800 6420.1615 12228.4040 5066.5445 259.4541 -113654.6880 1361.5187 1.5393 0.0000 35154.9440 -53162.1220 308.0058 -88317.0659 -52979.6450 308.6659 -12346.2092 -9.5140 455892.8159 -1.4472 -3.4390 SMD 2092900 -16.9857 -5.04464 -16.1716 0 -0 215.604 PRESSURE: 2092900 -11214.5 44.0522 60.7356 44.0522 -11821.1 270.259 66.4726 276.58 -13310.9 GPRESSURE: 2092900 921 57.6715 101.066 -45.8035 546.569 180.753 169.906 87.8813 -1226.53 PRESSAVG: 2092900 681.585 34.3209 92.5947 34.3209 541.119 143.566 100.025 140.407 -1158.04 GPRESSAVG: 2092900 674.823 30.5954 96.1984 32.1256 551.965 142.832 95.8925 125.62 -1156.18 ENERGY: 2092900 6322.8012 12216.7261 5055.3500 234.5386 -113657.3048 1403.1108 1.2530 0.0000 35239.0638 -53184.4613 308.7428 -88423.5251 -52993.0308 308.6184 -12115.5127 80.3460 454451.7871 21.5557 23.5367 SMD 2093000 -17.0312 -4.61158 -15.6997 0 -0 51.2986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2093000 -10946.1 246.434 266.271 246.434 -11464.7 137.279 281.313 129.403 -12183.1 GPRESSURE: 2093000 1062.75 227.612 377.726 104.58 881.237 -15.3476 247.094 110.879 -248.578 PRESSAVG: 2093000 697.127 150.843 115.586 150.843 523.605 100.902 125.002 100.852 -1212.68 GPRESSAVG: 2093000 692.633 156.146 113.125 142.139 519.71 97.7342 135.78 114.828 -1216.22 TIMING: 2093000 CPU: 19122.2, 0.0229694/step Wall: 19122.2, 0.0229694/step, 32.961 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2093000 6261.5515 12296.6829 4985.1537 246.4237 -113661.2752 1525.0641 1.7254 0.0000 35231.6440 -53113.0299 308.6778 -88344.6739 -52929.4365 308.8091 -11531.3090 565.1375 455150.4220 2.6843 -1.2930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2093000 WRITING COORDINATES TO DCD FILE AT STEP 2093000 WRITING COORDINATES TO RESTART FILE AT STEP 2093000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2093000 FINISHED WRITING RESTART VELOCITIES SMD 2093100 -17.1409 -4.40847 -15.4392 0 0 -39.5448 PRESSURE: 2093100 -11054.8 -33.3976 -131.496 -33.3976 -11639.3 306.164 -109.268 303.064 -13231.8 GPRESSURE: 2093100 1069.36 -152.894 -153.128 -57.519 616.477 167.243 1.33563 208.473 -1118.33 PRESSAVG: 2093100 641.91 106.355 98.2667 106.355 533.976 107.836 118.681 104.381 -1209.36 GPRESSAVG: 2093100 643.116 103.433 97.7629 107.269 535.204 119.314 121.927 90.858 -1195.15 ENERGY: 2093100 6385.9111 12299.8058 5058.0675 255.3650 -113563.9162 1288.1487 2.3985 0.0000 35168.8684 -53105.3511 308.1278 -88274.2195 -52924.4311 309.3273 -11975.2872 189.1673 455221.1440 -11.1581 -5.6112 SMD 2093200 -17.2786 -4.22964 -15.5685 0 -0 5.05025 PRESSURE: 2093200 -11651.6 225.547 -46.433 225.547 -11808.8 336.403 -29.558 345.623 -13435 GPRESSURE: 2093200 222.3 187.456 36.9761 324.463 515.057 78.1967 176.844 288.695 -1236.13 PRESSAVG: 2093200 680.926 113.989 128.384 113.989 607.339 41.8752 148.565 44.7852 -1219.67 GPRESSAVG: 2093200 685.301 118.046 123.514 107.19 601.687 36.7351 144.186 65.9499 -1214.74 ENERGY: 2093200 6409.9585 12230.1077 5086.2699 244.7326 -113803.8145 1371.4583 1.8100 0.0000 35342.1664 -53117.3111 309.6461 -88459.4775 -52935.6694 309.7992 -12298.4778 -166.2568 456298.8877 22.8658 24.0816 SMD 2093300 -17.0779 -4.08242 -15.8402 0 -0 99.074 PRESSURE: 2093300 -11227.7 258.599 397.986 258.599 -11744.4 6.49623 407.741 17.6668 -14084.8 GPRESSURE: 2093300 983.703 171.51 439.53 149.401 669.714 -43.8763 521.203 10.4565 -1625.77 PRESSAVG: 2093300 687.563 144.783 190.713 144.783 602.265 39.3459 204.634 51.0642 -1300.57 GPRESSAVG: 2093300 682.37 135.117 191.31 155.51 607.54 38.4247 205.42 43.5578 -1307.64 ENERGY: 2093300 6396.0743 12196.0195 5033.5849 228.9005 -113760.3373 1439.2011 1.4320 0.0000 35347.4608 -53117.6642 309.6925 -88465.1250 -52930.1810 310.2251 -12352.2918 9.2145 455998.1125 -3.5811 -5.9093 SMD 2093400 -16.7238 -4.09058 -16.1023 0 -0 189.765 PRESSURE: 2093400 -11374.9 235.195 322.391 235.195 -11979.9 315.451 333.428 319.955 -12970.4 GPRESSURE: 2093400 644.47 96.7978 289.954 13.2991 504.071 172.986 383.204 263.958 -885.595 PRESSAVG: 2093400 694.867 223.907 53.9401 223.907 583.552 67.5533 66.5088 75.8041 -1277.37 GPRESSAVG: 2093400 706.604 228.071 51.255 217.86 583.562 64.7811 68.1299 77.9099 -1282.91 ENERGY: 2093400 6379.5071 12305.2127 5051.1392 237.6759 -114139.8054 1680.0607 1.5739 0.0000 35299.4019 -53185.2339 309.2714 -88484.6357 -53002.1342 309.1747 -12108.4024 87.6488 455646.9897 0.3498 2.4189 SMD 2093500 -16.7487 -4.25184 -16.2264 0 -0 232.559 PRESSURE: 2093500 -11969.4 319.849 119.363 319.849 -11375.5 -36.7895 124.442 -32.7162 -13189.5 GPRESSURE: 2093500 433.297 125.044 119.594 110.633 751.671 130.503 213.673 146.751 -1293.66 PRESSAVG: 2093500 613.488 170.85 29.3171 170.85 532.648 -60.5669 37.0925 -55.4378 -1159.16 GPRESSAVG: 2093500 607.022 168.544 32.6815 169.631 533.787 -53.4033 32.3474 -49.5944 -1155.35 ENERGY: 2093500 6463.9617 12206.4996 4998.0127 234.7892 -113502.5123 1236.0659 1.2705 0.0000 35177.3781 -53184.5345 308.2023 -88361.9125 -53001.8242 309.0049 -12178.1313 -36.2295 456919.6877 -4.3404 -4.8477 SMD 2093600 -16.971 -4.66468 -15.9407 0 -0 132.94 PRESSURE: 2093600 -11757.8 125.163 78.5297 125.163 -11526.8 117.047 86.3802 120.51 -13271.7 GPRESSURE: 2093600 803.114 -76.4657 45.8901 -71.2489 1130.7 29.8305 17.4202 -89.6203 -1160.87 PRESSAVG: 2093600 568.713 120.586 125.921 120.586 542.303 13.9963 133.464 14.2382 -1109.81 GPRESSAVG: 2093600 574.193 128.019 131.506 124.144 543.343 14.1603 139.475 3.17089 -1115.53 ENERGY: 2093600 6418.7419 12206.7366 5012.1446 249.8631 -113603.2031 1452.7400 1.0503 0.0000 35134.6094 -53127.3172 307.8276 -88261.9265 -52945.6025 309.3710 -12185.4502 257.6495 456350.5688 0.4018 0.6688 SMD 2093700 -17.1595 -5.07763 -15.683 0 -0 43.0693 PRESSURE: 2093700 -12081.6 189.493 464.931 189.493 -12232.1 -206.532 478.914 -211.896 -13789.4 GPRESSURE: 2093700 294.073 69.9258 295.784 202.922 565.851 -187.091 344.675 -263.85 -1638.11 PRESSAVG: 2093700 580.775 182.355 75.2046 182.355 746.057 -45.7058 88.7311 -43.5297 -1219.15 GPRESSAVG: 2093700 574.202 174.87 74.7498 178.745 739.326 -47.2609 82.5449 -37.0715 -1214.24 ENERGY: 2093700 6367.6624 12229.4789 5083.2524 259.3605 -113676.3721 1330.6563 1.4806 0.0000 35253.7390 -53150.7419 308.8713 -88404.4810 -52958.9324 308.7057 -12701.0303 -259.3959 456875.5343 35.8953 33.0976 SMD 2093800 -16.7534 -4.91551 -15.7491 0 -0 65.6867 PRESSURE: 2093800 -11365.2 47.4721 -84.1901 47.4721 -11992.2 -23.7537 -79.3823 -29.3959 -12605 GPRESSURE: 2093800 985.542 7.03448 117.117 72.53 365.585 34.2658 31.3642 -22.1132 -710.554 PRESSAVG: 2093800 615.793 70.5368 67.9643 70.5368 551.515 103.737 77.7696 101.863 -1143.88 GPRESSAVG: 2093800 614.938 77.4445 63.7783 76.1054 551.482 103.53 75.5919 109.326 -1152.61 ENERGY: 2093800 6287.3388 12265.7766 5081.6426 263.7104 -113601.0794 1322.8440 0.7530 0.0000 35285.8790 -53093.1352 309.1529 -88379.0141 -52901.9726 309.6868 -11987.4640 213.5244 456407.5839 7.8093 4.6022 SMD 2093900 -16.4201 -4.42099 -15.75 0 -0 65.6731 PRESSURE: 2093900 -12056 269.607 173.901 269.607 -11657.3 151.731 178.56 139.452 -13506.2 GPRESSURE: 2093900 209.991 -37.6276 165.678 81.5196 505.118 130.197 299.573 74.6888 -1283.26 PRESSAVG: 2093900 569.581 79.7665 66.4807 79.7665 657.243 93.9034 69.9739 83.704 -1161.09 GPRESSAVG: 2093900 572.499 74.7496 71.8908 80.6108 660.246 91.3325 69.3307 78.3013 -1157.2 ENERGY: 2093900 6396.0454 12208.9501 5056.0769 234.0774 -113586.3815 1198.6417 1.2355 0.0000 35454.0149 -53037.3396 310.6260 -88491.3545 -52845.7832 310.4296 -12406.5202 -189.3821 456778.5156 21.9115 25.1804 SMD 2094000 -16.6318 -4.15561 -15.8242 0 -0 91.096 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2094000 -11186.4 126.207 176.366 126.207 -11587.4 -71.0616 180.32 -86.1317 -13059.3 GPRESSURE: 2094000 713.784 148.535 285.374 44.172 478.443 54.7511 247.264 150.573 -1307.21 PRESSAVG: 2094000 599.821 96.2864 114.841 96.2864 597.964 -108.053 116.69 -122.432 -1196.01 GPRESSAVG: 2094000 592.097 102.556 122.904 95.1729 599.2 -110.584 117.44 -129.451 -1190.4 TIMING: 2094000 CPU: 19145.2, 0.0230258/step Wall: 19145.2, 0.0230258/step, 33.0356 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2094000 6327.1384 12158.2378 5070.4564 250.1120 -113139.2320 1106.4203 1.9215 0.0000 35266.9919 -52957.9537 308.9874 -88224.9456 -52777.7191 310.4050 -11944.3534 -38.3272 457602.0972 0.5922 0.3010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2094000 WRITING COORDINATES TO DCD FILE AT STEP 2094000 WRITING COORDINATES TO RESTART FILE AT STEP 2094000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2094000 FINISHED WRITING RESTART VELOCITIES SMD 2094100 -17.1231 -4.13007 -15.6511 0 -0 30.5945 PRESSURE: 2094100 -11596 346.611 146.277 346.611 -11267 -76.0374 157.916 -101.054 -13248.1 GPRESSURE: 2094100 635.729 429.031 193.078 143.354 835.968 -176.822 181.179 -205.296 -1430.28 PRESSAVG: 2094100 660.289 191.288 178.195 191.288 560.131 -87.7306 185.086 -107.124 -1226.27 GPRESSAVG: 2094100 669.698 192.257 163.907 185.976 563.845 -80.165 182.65 -105.291 -1232.42 ENERGY: 2094100 6357.7639 12158.6564 5062.6419 264.1939 -113431.3225 1175.2418 3.2596 0.0000 35452.4102 -52957.1548 310.6120 -88409.5650 -52779.6656 309.1157 -12037.0633 13.8056 456673.2521 -1.9487 0.3739 SMD 2094200 -17.4712 -4.68555 -16.079 0 -0 178.902 PRESSURE: 2094200 -12273.7 227.569 116.816 227.569 -11691.8 60.342 126.062 48.2278 -13914.1 GPRESSURE: 2094200 321.237 338.859 48.5193 257.355 337.151 -189.095 146.436 -60.7993 -1921.63 PRESSAVG: 2094200 569.127 231.198 95.5048 231.198 682.393 0.294144 105.388 -18.7457 -1217.54 GPRESSAVG: 2094200 573.119 225.703 96.7591 236.586 677.317 -8.45559 104.47 -23.6792 -1208.2 ENERGY: 2094200 6445.8826 12166.4695 5025.0693 255.2548 -113087.3269 1080.2361 2.4590 0.0000 35163.3855 -52948.5701 308.0797 -88111.9556 -52753.0209 309.1834 -12626.5293 -421.0823 458369.0238 11.3267 14.0797 SMD 2094300 -17.6999 -5.25716 -16.1071 0 -0 188.34 PRESSURE: 2094300 -11516.2 271.238 -30.8254 271.238 -11122.6 195.511 -16.01 183.147 -12603.1 GPRESSURE: 2094300 865.16 199.796 -2.51555 275.328 835.509 230.561 -178.856 -109.24 -679.199 PRESSAVG: 2094300 509.472 193.297 19.5915 193.297 582.403 7.95952 31.5643 -5.46654 -1158.38 GPRESSAVG: 2094300 497.859 190.82 20.5989 199.928 583.178 14.7191 39.9923 7.00547 -1162.46 ENERGY: 2094300 6318.1969 12152.3216 5118.6428 263.8675 -113375.5651 1392.0394 1.8468 0.0000 35176.1282 -52952.5219 308.1914 -88128.6501 -52768.4910 308.6812 -11747.2843 340.4903 456586.2228 -22.1685 -27.1411 SMD 2094400 -17.7666 -4.95467 -15.7964 0 -0 80.0261 PRESSURE: 2094400 -12420.5 505.977 85.4608 505.977 -12011.9 -73.4005 98.0569 -86.0344 -14323.9 GPRESSURE: 2094400 5.09393 408.166 21.2449 208.353 191.89 -83.1172 -61.0222 -169.387 -1932.25 PRESSAVG: 2094400 607.918 226.729 50.0874 226.729 639.747 120.375 63.9974 108.27 -1184.09 GPRESSAVG: 2094400 608.697 230.15 55.4426 219.21 630.234 120.199 58.2104 101.036 -1186 ENERGY: 2094400 6409.9227 12321.4201 5100.2562 236.6391 -113118.7091 1019.6682 1.6271 0.0000 35102.1593 -52927.0164 307.5433 -88029.1757 -52739.3379 308.8880 -12918.7498 -578.4233 457244.0776 21.1926 17.6443 SMD 2094500 -17.483 -4.34024 -15.9328 0 -0 127.075 PRESSURE: 2094500 -11650.3 43.9757 134.485 43.9757 -11196.3 -395.337 143.223 -401.919 -13368.1 GPRESSURE: 2094500 742.364 135.905 120.195 189.446 985.816 -249.411 8.39293 -279.134 -1044.89 PRESSAVG: 2094500 619.872 247.312 64.6766 247.312 659.947 7.1494 74.8622 -3.63423 -1279.63 GPRESSAVG: 2094500 628.702 246.927 63.4586 237.408 662.85 9.21774 78.2272 -0.502107 -1278.68 ENERGY: 2094500 6427.7307 12238.2925 5058.4122 238.5756 -113220.3855 1163.7820 1.9789 0.0000 35159.6258 -52931.9878 308.0468 -88091.6136 -52746.9708 309.2988 -12071.5412 227.7639 456479.6937 0.0619 4.2901 SMD 2094600 -17.0457 -3.73587 -15.8087 0 -0 83.6311 PRESSURE: 2094600 -11333.6 63.718 240.206 63.718 -11633.3 -307.798 249.252 -317.941 -13284 GPRESSURE: 2094600 737.936 149.2 183.985 1.99199 521.954 -140.68 340.126 -265.163 -1165.34 PRESSAVG: 2094600 600.465 152.315 19.4689 152.315 570.943 -31.9302 30.8966 -38.8075 -1134 GPRESSAVG: 2094600 600.938 151.14 16.9197 152.126 570.397 -38.4938 36.4281 -36.1087 -1144.09 ENERGY: 2094600 6382.0264 12279.3199 5045.0665 249.9032 -113057.1036 1003.7973 1.1676 0.0000 35237.1399 -52858.6827 308.7259 -88095.8226 -52669.8500 309.0363 -12083.6794 31.5182 457286.7658 12.4693 9.0816 SMD 2094700 -16.8217 -3.40813 -15.7705 0 -0 70.0011 PRESSURE: 2094700 -11582.1 269.75 147.49 269.75 -11653.1 -201.504 162.177 -219.847 -13234.1 GPRESSURE: 2094700 418.221 134.092 174.296 326.966 612.136 -2.22281 188.511 -56.6903 -1277.25 PRESSAVG: 2094700 675.949 135.934 144.557 135.934 551.479 -40.3196 156.288 -52.5369 -1185.58 GPRESSAVG: 2094700 669.585 131.608 146.154 144.525 555.162 -32.3964 136.144 -62.9182 -1183.37 ENERGY: 2094700 6482.2354 12187.7180 5108.8821 253.1413 -113141.0086 1085.5594 2.5777 0.0000 35286.1448 -52734.7499 309.1553 -88020.8947 -52554.7999 309.9608 -12156.4128 -82.2982 456782.5549 13.9485 13.7925 SMD 2094800 -17.2953 -3.40219 -15.7723 0 -0 70.2944 PRESSURE: 2094800 -11465.9 407.327 4.82969 407.327 -11471.4 -32.9081 29.5557 -56.1597 -12596 GPRESSURE: 2094800 608.163 144.864 6.26134 262.506 514.706 -5.49811 194.867 -48.222 -926.052 PRESSAVG: 2094800 561.831 43.474 130.913 43.474 549.844 77.5358 148.129 55.8337 -1055.19 GPRESSAVG: 2094800 563.575 47.646 126.574 41.9051 549.135 72.0093 155.799 59.3283 -1049.49 ENERGY: 2094800 6385.0307 12111.6823 5064.0373 259.4421 -113036.4276 1160.6057 1.9628 0.0000 35310.9742 -52742.6925 309.3728 -88053.6667 -52558.0014 309.3327 -11844.4501 65.6058 456932.2928 18.8281 21.0724 SMD 2094900 -17.4924 -4.08449 -15.8213 0 -0 86.9677 PRESSURE: 2094900 -11939.6 235.146 43.6674 235.146 -11579.6 352.576 57.9748 332.673 -12983.1 GPRESSURE: 2094900 452.113 43.7278 -0.257029 37.2853 323.284 307.431 7.36462 208.876 -1112.05 PRESSAVG: 2094900 607.928 135.225 102.408 135.225 611.518 136.55 118.94 116.838 -1262.28 GPRESSAVG: 2094900 613.409 134.605 106.672 140.705 616.012 135.078 122.462 111.427 -1272.35 ENERGY: 2094900 6389.5628 12218.2704 5087.8185 244.3594 -113387.9811 1249.1989 2.3080 0.0000 35403.7072 -52792.7558 310.1853 -88196.4630 -52604.2219 309.7232 -12167.4481 -112.2187 456689.1684 -14.2783 -14.3108 SMD 2095000 -17.3477 -4.79122 -16.165 0 -0 206.002 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2095000 -11496.5 70.1458 266.357 70.1458 -11454.5 -26.0726 283.746 -49.2245 -13394.4 GPRESSURE: 2095000 844.703 -57.6681 254.358 -9.78041 621.096 96.6758 328.251 64.5416 -1399.92 PRESSAVG: 2095000 633.75 36.323 173.995 36.323 630.851 -51.039 191.093 -74.3508 -1320.79 GPRESSAVG: 2095000 627.83 38.8278 169.415 30.7677 631.689 -48.4668 193.231 -63.2906 -1309.57 TIMING: 2095000 CPU: 19168.1, 0.022915/step Wall: 19168.1, 0.022915/step, 32.8703 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2095000 6367.6350 12262.3860 5068.6001 262.3662 -113682.5047 1523.4661 3.0454 0.0000 35357.4378 -52837.5681 309.7799 -88195.0059 -52651.6431 309.9748 -12115.1108 21.9586 456518.0048 -18.7310 -16.6845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2095000 WRITING COORDINATES TO DCD FILE AT STEP 2095000 WRITING COORDINATES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART VELOCITIES SMD 2095100 -17.9281 -5.2336 -15.9648 0 -0 136.124 PRESSURE: 2095100 -10795.4 242.042 -87.2463 242.042 -11363 -37.4785 -73.2776 -57.6094 -12774.4 GPRESSURE: 2095100 1282.62 80.3938 -55.1484 65.3716 838.009 54.4609 -53.3898 92.9691 -686.487 PRESSAVG: 2095100 674.076 49.5508 107.905 49.5508 566.499 -48.6816 121.792 -68.7365 -1226.99 GPRESSAVG: 2095100 676.792 44.605 116.111 49.5653 564.561 -51.8858 118.683 -66.1821 -1224.2 ENERGY: 2095100 6332.0593 12146.9524 5109.8495 260.4031 -113390.9662 1356.2343 3.3597 0.0000 35267.3265 -52914.7813 308.9904 -88182.1079 -52736.2461 310.2417 -11644.2595 478.0470 457300.2671 4.5283 5.7191 SMD 2095200 -17.7116 -4.92196 -15.6893 0 -0 40.0573 PRESSURE: 2095200 -11560.2 144.216 -28.1436 144.216 -11411.5 104.996 -16.3239 92.4279 -13090.1 GPRESSURE: 2095200 835.086 48.7472 -90.9222 116.399 1008.98 163.439 23.2029 225.545 -799.909 PRESSAVG: 2095200 650.226 82.0792 92.2009 82.0792 498.483 -36.5081 103.752 -53.4786 -1244.5 GPRESSAVG: 2095200 646.694 93.5443 82.2772 80.7794 509.46 -31.3153 97.2136 -64.3682 -1248.01 ENERGY: 2095200 6362.6169 12072.9659 5043.2602 230.1740 -113439.6686 1478.5915 1.6650 0.0000 35339.3062 -52911.0889 309.6210 -88250.3950 -52722.5024 308.5779 -12020.6111 348.0539 456328.0731 -31.9301 -30.6199 LDB: ============= START OF LOAD BALANCING ============== 19180.3 LDB: ============== END OF LOAD BALANCING =============== 19180.3 SMD 2095300 -17.4272 -4.47691 -15.6777 0 -0 35.6698 PRESSURE: 2095300 -12150.8 276.029 -99.3963 276.029 -12086.7 208.677 -92.1075 203.611 -14122.6 GPRESSURE: 2095300 361.89 204.39 9.1419 178.737 539.34 138.676 -118.975 180.785 -1599.18 PRESSAVG: 2095300 608.85 118.949 48.9463 118.949 756.235 -43.7853 59.2857 -53.6181 -1245.11 GPRESSAVG: 2095300 619.158 105.51 55.097 121.19 741.993 -34.7523 62.5124 -54.0276 -1246.82 ENERGY: 2095300 6462.2648 12250.6507 5088.4414 226.1482 -113380.8731 1193.2733 1.2067 0.0000 35265.2736 -52893.6143 308.9724 -88158.8879 -52712.8761 309.5295 -12786.6895 -232.6496 457264.8430 39.9920 38.1096 LDB: ============= START OF LOAD BALANCING ============== 19182.6 LDB: TIME 19182.6 LOAD: AVG 1.50969 MAX 1.5502 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22691 LDB: TIME 19182.6 LOAD: AVG 1.50969 MAX 1.5502 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22691 LDB: ============== END OF LOAD BALANCING =============== 19182.6 SMD 2095400 -17.3663 -4.0982 -15.4015 0 0 -60.6312 PRESSURE: 2095400 -11288.7 -6.73755 -259.816 -6.73755 -11524.9 281.768 -250.964 265.886 -13279.5 GPRESSURE: 2095400 895.494 125.732 -88.7088 65.3847 756.746 102.264 -61.699 157.215 -1120.12 PRESSAVG: 2095400 672.411 -6.95547 59.036 -6.95547 696.603 79.6784 64.9328 71.2982 -1293.41 GPRESSAVG: 2095400 662.557 -3.87222 59.1602 3.46978 699.232 66.0504 65.3547 78.3622 -1288.12 ENERGY: 2095400 6339.9500 12170.3243 5111.5672 240.7589 -113411.8705 1348.9660 0.9669 0.0000 35226.6834 -52972.6539 308.6343 -88199.3373 -52780.6293 309.5838 -12031.0523 177.3735 455877.0978 25.2015 24.5556 SMD 2095500 -17.0156 -4.02476 -16.085 0 -0 176.483 PRESSURE: 2095500 -11228.6 -180.582 362.129 -180.582 -11831.1 -282.494 363.688 -301.465 -13450.9 GPRESSURE: 2095500 972.244 -113.248 179.996 -94.9265 567.324 -140.858 252.489 -101.794 -1482.22 PRESSAVG: 2095500 809.979 -101.685 109.242 -101.685 608.718 1.85064 112.482 -15.0307 -1367.91 GPRESSAVG: 2095500 811.169 -98.0481 100.101 -116.205 605.552 1.53359 118.554 -20.4441 -1376.69 ENERGY: 2095500 6433.7782 12232.6237 5041.9498 226.2561 -113243.0874 1112.1746 1.0389 0.0000 35270.2840 -52924.9821 309.0163 -88195.2661 -52745.8420 309.8032 -12170.2126 19.1150 456433.1544 16.9278 13.3445 SMD 2095600 -16.6992 -3.93032 -15.7499 0 -0 59.7242 PRESSURE: 2095600 -11980.7 50.227 308.993 50.227 -12011.7 364.196 313.606 342.745 -13680.8 GPRESSURE: 2095600 455.835 186.642 243.22 365.72 508.321 350.516 223.89 278.494 -1394.56 PRESSAVG: 2095600 680.21 34.7133 114.743 34.7133 592.94 -85.1775 118.022 -106.369 -1196.13 GPRESSAVG: 2095600 678.774 22.182 116.279 39.8993 591.822 -87.195 115.9 -94.49 -1192.01 ENERGY: 2095600 6444.1070 12178.7051 5028.9760 273.9987 -113630.1075 1228.8265 1.3871 0.0000 35427.2198 -53046.8873 310.3913 -88474.1071 -52861.9900 309.9047 -12557.7576 -143.4678 455706.7462 25.6721 26.1967 SMD 2095700 -16.8947 -3.75477 -15.8124 0 -0 81.0904 PRESSURE: 2095700 -11427.2 314.1 320.597 314.1 -11475.9 -105.517 324.613 -120.385 -13062.3 GPRESSURE: 2095700 868.631 347.891 190.538 352.304 544.677 -122.531 258.025 -122.401 -1108.61 PRESSAVG: 2095700 622.29 183.348 256.734 183.348 649.295 47.3934 261.189 30.3154 -1275.32 GPRESSAVG: 2095700 622.701 184.625 271.114 186.165 641.112 59.1486 245.622 19.2132 -1279.52 ENERGY: 2095700 6318.6751 12269.0734 4980.8686 227.0468 -113379.5371 1300.9539 1.7749 0.0000 35214.7940 -53066.3505 308.5301 -88281.1445 -52876.4232 310.1696 -11988.4832 101.5658 455259.0783 -1.2464 -5.2367 SMD 2095800 -17.1011 -4.19395 -15.2937 0 0 -99.4546 PRESSURE: 2095800 -11808.2 148.944 180.126 148.944 -11665.3 152.447 186.284 142.929 -13399.2 GPRESSURE: 2095800 441.942 231.108 86.581 248.838 280.646 12.1363 93.7907 73.8012 -1386.16 PRESSAVG: 2095800 687.526 123.493 54.8908 123.493 616.664 49.5074 60.9415 37.1776 -1196.59 GPRESSAVG: 2095800 688.214 134.402 49.4847 137.416 620.341 35.137 81.4703 36.448 -1196.3 ENERGY: 2095800 6407.9719 12262.0460 5095.7881 259.4109 -112979.8545 914.8847 1.9912 0.0000 35024.2458 -53013.5159 306.8607 -88037.7617 -52831.9864 308.9386 -12290.8811 -221.1906 456846.4011 35.8675 37.4171 SMD 2095900 -17.6824 -4.5561 -15.2928 0 0 -100.113 PRESSURE: 2095900 -11587.2 206.293 383.074 206.293 -11465.6 -235.179 382.768 -239.742 -13242.5 GPRESSURE: 2095900 793.38 237.724 101.349 82.9989 581.156 -57.4256 127.338 -261.103 -1083.97 PRESSAVG: 2095900 575.507 19.3598 110.439 19.3598 519.36 -81.3293 114.085 -88.8311 -1104.03 GPRESSAVG: 2095900 580.267 22.366 99.3965 -7.82624 529.186 -82.3342 107.128 -80.6179 -1104.29 ENERGY: 2095900 6547.4912 12223.9460 4976.9244 247.4983 -113524.1504 1374.3812 1.8494 0.0000 35020.0633 -53131.9967 306.8240 -88152.0600 -52951.8962 307.7600 -12098.4209 96.8564 455782.5718 -3.0538 1.7200 SMD 2096000 -17.3879 -4.83853 -15.1637 0 0 -145.316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2096000 -11792.2 -188.225 -204.445 -188.225 -11518 128.474 -204.709 128.96 -13545.2 GPRESSURE: 2096000 667.543 202.729 -56.8321 23.4945 608.973 5.0825 181.166 -8.11636 -1370.57 PRESSAVG: 2096000 625.488 35.567 16.9257 35.567 567.055 5.77639 15.3872 5.78213 -1185.5 GPRESSAVG: 2096000 626.459 28.0875 23.3446 45.6881 566.97 5.26943 15.0042 -5.24271 -1182.38 TIMING: 2096000 CPU: 19191, 0.0229548/step Wall: 19191, 0.0229548/step, 32.921 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2096000 6327.9796 12321.8291 5098.7306 279.4230 -113563.3251 1279.3975 1.6009 0.0000 35104.4009 -53149.9635 307.5629 -88254.3643 -52961.5622 309.3948 -12285.1250 -31.3521 456004.2655 2.3493 3.6822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2096000 WRITING COORDINATES TO DCD FILE AT STEP 2096000 WRITING COORDINATES TO RESTART FILE AT STEP 2096000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2096000 FINISHED WRITING RESTART VELOCITIES SMD 2096100 -17.2683 -4.54756 -15.6253 0 -0 14.7046 PRESSURE: 2096100 -12003.2 -114.204 249.372 -114.204 -11776.8 -188.925 250.435 -202.571 -13661.1 GPRESSURE: 2096100 455.059 82.3778 380.503 -221.59 245.641 -204.584 472.384 -261.424 -1638.46 PRESSAVG: 2096100 542.312 -36.5065 167.474 -36.5065 638.598 -71.0603 166.247 -79.0666 -1078.31 GPRESSAVG: 2096100 535.608 -24.8374 182.792 -31.6712 641.044 -74.4627 171.863 -68.0623 -1076.5 ENERGY: 2096100 6415.3870 12209.0226 5028.1831 261.7351 -113427.9089 1133.6013 1.5276 0.0000 35317.2416 -53061.2105 309.4277 -88378.4521 -52873.6584 308.7252 -12480.3568 -312.5874 456321.7244 34.2014 33.3853 SMD 2096200 -17.1726 -4.3376 -15.7291 0 -0 50.39 PRESSURE: 2096200 -11455.5 126.256 597.286 126.256 -11336.2 52.1986 598.12 29.6158 -13088.7 GPRESSURE: 2096200 1219.22 106.642 470.92 72.4157 885.512 -100.333 587.078 -74.885 -574.041 PRESSAVG: 2096200 555.957 -62.4477 168.279 -62.4477 517.441 -91.0763 167.531 -110.341 -1127.85 GPRESSAVG: 2096200 558.829 -73.5582 151.349 -67.2954 518.522 -80.4361 166.724 -123.162 -1123.93 ENERGY: 2096200 6457.2685 12111.2055 5040.2269 255.1680 -113727.3609 1460.7323 1.9802 0.0000 35329.2040 -53071.5757 309.5325 -88400.7796 -52875.6884 308.8623 -11960.1257 510.2292 454884.9931 -18.1525 -15.5246 SMD 2096300 -17.0432 -4.01431 -15.8945 0 -0 107.523 PRESSURE: 2096300 -11848.2 -268.376 130.286 -268.376 -11739.6 -100.502 129.279 -122.874 -13496.1 GPRESSURE: 2096300 653.148 -247.728 92.5551 -196.371 789.126 -52.2857 137.916 26.7573 -1239.32 PRESSAVG: 2096300 459.318 66.1356 115.533 66.1356 518.882 -64.6092 116.591 -86.306 -1011.36 GPRESSAVG: 2096300 461.871 58.412 118.187 59.2813 509.434 -61.3416 115.301 -82.2638 -1023.63 ENERGY: 2096300 6297.2975 12303.4581 5057.7416 263.4702 -113510.4279 1246.0840 1.6075 0.0000 35273.3286 -53067.4404 309.0430 -88340.7690 -52877.2243 309.3704 -12361.3262 67.6529 456309.6153 -11.0544 -17.4421 SMD 2096400 -17.2113 -3.56353 -15.9658 0 -0 131.929 PRESSURE: 2096400 -11717.6 -150.813 139.383 -150.813 -12106.1 -77.6707 140.922 -97.5177 -12645.2 GPRESSURE: 2096400 688.615 -101.134 386.814 91.1866 294.992 -225.491 499.525 -322.063 -708.54 PRESSAVG: 2096400 403.746 -84.9366 132.431 -84.9366 645.498 -47.9403 135.507 -69.314 -1019.58 GPRESSAVG: 2096400 400.93 -53.8672 132.409 -95.0737 647.687 -53.9059 132.53 -59.7005 -1021.74 ENERGY: 2096400 6379.5757 12227.8197 5075.2019 244.6047 -113740.1993 1533.4217 1.5206 0.0000 35280.9316 -52997.1234 309.1096 -88278.0550 -52810.4493 309.5230 -12156.3243 91.6890 456693.0712 9.8869 8.9605 SMD 2096500 -16.7444 -3.93827 -15.5796 0 0 -2.55833 PRESSURE: 2096500 -11824.3 -14.1929 242.776 -14.1929 -11455.4 342.697 256.756 329.969 -13143.2 GPRESSURE: 2096500 576.505 -48.5136 189.134 -139.771 556.789 104.761 339.004 13.8177 -1048.15 PRESSAVG: 2096500 549.937 13.9727 117.097 13.9727 546.336 -44.5177 124.197 -62.2019 -1104.07 GPRESSAVG: 2096500 545.768 -5.57477 116.411 40.8102 543.476 -44.296 125.99 -71.9289 -1095.79 ENERGY: 2096500 6423.0495 12188.2128 5030.6604 258.5104 -113428.9708 1266.5233 1.8077 0.0000 35295.1547 -52965.0519 309.2342 -88260.2066 -52783.9470 310.0111 -12140.9447 28.3825 456461.2258 -2.5990 -2.1825 SMD 2096600 -16.2726 -4.38075 -15.6908 0 -0 35.7227 PRESSURE: 2096600 -11886.6 -257.45 191.244 -257.45 -12655.4 147.114 201.53 142.473 -13530.5 GPRESSURE: 2096600 276.242 -111.422 175.683 -154.552 -251.639 -65.7607 268.081 194.623 -1641.43 PRESSAVG: 2096600 575.429 15.344 80.5648 15.344 511.383 36.9699 92.132 29.7177 -1091.59 GPRESSAVG: 2096600 574.865 12.2461 75.0321 5.13345 511.182 39.9184 102.703 31.836 -1091 ENERGY: 2096600 6436.7569 12261.7685 5043.0601 267.3499 -113178.1338 976.3252 1.9220 0.0000 35177.3678 -53013.5834 308.2022 -88190.9512 -52829.8379 309.5634 -12690.8587 -538.9429 457416.0518 -1.5916 -1.6504 SMD 2096700 -16.2296 -4.30932 -16.1563 0 -0 197.071 PRESSURE: 2096700 -11224 -130.129 5.73018 -130.129 -11814 237.553 12.761 237.48 -13253.5 GPRESSURE: 2096700 774.254 80.1508 -42.4109 -131.84 314.451 177.175 132.592 388.548 -1498.05 PRESSAVG: 2096700 617.433 0.872638 64.9318 0.872638 483.267 58.1281 73.2721 54.0263 -1136.37 GPRESSAVG: 2096700 614.727 7.41168 60.3255 -5.68934 493.192 61.1995 61.9787 62.2015 -1144.31 ENERGY: 2096700 6439.4664 12165.1804 4990.8545 239.7454 -113281.8711 1066.5352 1.5050 0.0000 35324.3156 -53054.2686 309.4897 -88378.5841 -52870.5561 308.9438 -12097.1762 -136.4483 456049.3850 -11.8895 -12.1303 SMD 2096800 -16.3563 -4.05981 -15.3885 0 0 -69.9944 PRESSURE: 2096800 -11444.7 -135.707 -299.707 -135.707 -11429 154.392 -279.506 156.084 -13094.3 GPRESSURE: 2096800 702.434 -164.867 -268.901 -100.716 812.134 137.987 -106.676 300.867 -1108.62 PRESSAVG: 2096800 565.866 -32.4774 50.6133 -32.4774 557.771 97.0622 62.0293 96.4823 -1130.77 GPRESSAVG: 2096800 571.577 -46.2831 65.2987 -25.9461 557.415 88.1203 61.8478 93.3592 -1130.76 ENERGY: 2096800 6471.3459 12252.2796 5075.0090 239.0676 -113776.1474 1267.9227 3.1463 0.0000 35417.9771 -53049.3992 310.3103 -88467.3763 -52860.3735 309.6588 -11989.3253 135.3162 455920.1701 -2.3773 -0.5893 SMD 2096900 -16.9812 -3.28333 -15.3898 0 0 -69.9089 PRESSURE: 2096900 -11903.8 -14.9636 31.9349 -14.9636 -12040.4 -4.88067 48.2675 -14.3522 -12938.6 GPRESSURE: 2096900 249.817 -206.53 -83.7178 137.05 373.761 -37.6414 301.544 145.192 -957.182 PRESSAVG: 2096900 579.025 -31.8162 2.1483 -31.8162 572.956 101.303 20.6935 96.7638 -1224.78 GPRESSAVG: 2096900 583.321 -30.7186 -8.37639 -31.9291 565.259 105.627 27.7609 95.8135 -1223.02 ENERGY: 2096900 6556.5591 12184.8192 5040.4702 236.7585 -113699.3458 1477.8460 2.9004 0.0000 35102.6374 -53097.3551 307.5475 -88199.9925 -52914.1319 309.6848 -12294.2231 -111.2014 455800.5806 -24.2680 -24.8140 SMD 2097000 -17.0013 -3.43825 -15.4398 0 0 -52.8892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2097000 -11357.9 237.884 106.294 237.884 -11670.6 244.791 118.027 236.391 -12644.8 GPRESSURE: 2097000 909.599 90.9995 239.928 108.004 934.504 169.864 -1.72962 164.213 -967.385 PRESSAVG: 2097000 575.723 4.65338 78.3745 4.65338 521.066 34.2278 102.714 19.1936 -1216.19 GPRESSAVG: 2097000 574.784 15.0034 90.7803 -6.68627 526.594 30.9384 95.421 20.1951 -1211.48 TIMING: 2097000 CPU: 19214, 0.022961/step Wall: 19214, 0.022961/step, 32.9235 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2097000 6376.5355 12231.6685 5009.6264 242.4304 -113725.6285 1421.8078 2.0702 0.0000 35427.3756 -53014.1140 310.3926 -88441.4896 -52825.6865 309.2809 -11891.1059 292.2395 455761.4799 -39.7989 -36.6988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2097000 WRITING COORDINATES TO DCD FILE AT STEP 2097000 WRITING COORDINATES TO RESTART FILE AT STEP 2097000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2097000 FINISHED WRITING RESTART VELOCITIES SMD 2097100 -16.9969 -4.3926 -15.5982 0 -0 1.81355 PRESSURE: 2097100 -11177.9 299.183 93.0712 299.183 -11815.1 359.757 105.585 353.912 -13356.6 GPRESSURE: 2097100 1093.09 400.006 149.187 -65.3715 478.137 84.8473 258.515 136.222 -1218 PRESSAVG: 2097100 657.504 88.5719 79.3909 88.5719 601.632 -96.298 91.9802 -104.437 -1238.45 GPRESSAVG: 2097100 659.195 98.8361 72.2925 93.7321 594.212 -88.2285 96.1223 -105.551 -1236.11 ENERGY: 2097100 6496.0309 12296.5281 5051.7169 261.6893 -113580.8923 1346.5344 2.2791 0.0000 35140.6657 -52985.4479 307.8807 -88126.1137 -52789.9596 309.6134 -12116.5399 117.7407 456671.5949 6.8966 5.7645 SMD 2097200 -17.6591 -4.81913 -15.8204 0 -0 78.6387 PRESSURE: 2097200 -12249.3 147.1 -17.2345 147.1 -12289.2 261.44 -11.9494 263.31 -14049.3 GPRESSURE: 2097200 2.13132 202.624 96.4318 125.765 13.9777 146.328 32.4728 41.9549 -1630.03 PRESSAVG: 2097200 652.968 61.4878 21.9365 61.4878 592.806 -8.3242 29.0939 -10.5732 -1196.27 GPRESSAVG: 2097200 646.669 48.7062 25.6313 69.71 602.429 -10.7559 28.7956 -10.8722 -1194.84 ENERGY: 2097200 6507.3968 12299.3793 5005.7288 264.0113 -113465.1575 1203.9556 2.5781 0.0000 35204.6453 -52977.4624 308.4412 -88182.1077 -52788.7632 309.6844 -12862.5841 -537.9727 456623.0085 16.5003 18.0850 SMD 2097300 -17.8969 -4.92877 -16.1165 0 -0 181.172 PRESSURE: 2097300 -11500.8 237.754 -370.518 237.754 -11447.2 432.826 -348.94 424.71 -12944.7 GPRESSURE: 2097300 602.053 275.707 -141.776 299.088 772.123 388.199 -309.526 426.682 -955.292 PRESSAVG: 2097300 627.223 82.5071 86.3633 82.5071 612.305 26.2149 97.0449 25.5095 -1162.46 GPRESSAVG: 2097300 621.028 79.1791 91.1454 79.7528 614.536 26.0713 90.0007 17.4433 -1167.88 ENERGY: 2097300 6392.4258 12280.8408 5080.0414 252.1307 -113458.4811 1282.9405 2.3425 0.0000 35220.5760 -52947.1835 308.5808 -88167.7595 -52758.4395 309.4694 -11964.2174 139.6280 456219.4560 25.6892 22.5627 SMD 2097400 -17.5454 -4.67899 -15.5218 0 0 -25.7862 PRESSURE: 2097400 -11539.8 249.818 -74.5521 249.818 -11355.7 -85.6203 -62.3294 -100.444 -13592.8 GPRESSURE: 2097400 554.903 315.238 -67.3443 185.791 576.216 -180.179 -2.36417 -102.597 -1212.89 PRESSAVG: 2097400 577.24 122.333 -25.4034 122.333 546.72 45.0058 -6.03759 32.8756 -1135.08 GPRESSAVG: 2097400 590.473 130.273 -26.3645 117.721 537.931 41.4941 -6.46775 40.6557 -1127.28 ENERGY: 2097400 6534.2374 12259.9564 5051.2453 223.7874 -113557.0710 1217.1323 1.7202 0.0000 35193.4312 -53075.5608 308.3430 -88268.9921 -52887.4491 309.7743 -12162.7764 -27.2582 455292.9240 -3.7055 0.3739 SMD 2097500 -17.1478 -4.56606 -15.5627 0 0 -11.9101 PRESSURE: 2097500 -11630.1 122.175 167.431 122.175 -11992.2 -208.515 186.73 -213.827 -13889.4 GPRESSURE: 2097500 453.762 -22.0557 126.719 145.2 479.651 5.42556 79.3784 1.06542 -1419.72 PRESSAVG: 2097500 797.455 151.089 185.901 151.089 498.834 -42.4072 200.736 -55.4081 -1233.99 GPRESSAVG: 2097500 797.116 153.363 181.239 153.426 499.908 -30.6892 202.641 -47.5911 -1232.99 ENERGY: 2097500 6499.5318 12215.6149 5095.5882 237.8924 -113487.6289 1263.5340 1.6833 0.0000 35093.4528 -53080.3316 307.4670 -88173.7844 -52892.3230 308.4150 -12503.9062 -162.1008 454730.5672 20.7661 21.3455 SMD 2097600 -17.2983 -4.19934 -16.0101 0 -0 143.153 PRESSURE: 2097600 -11674.1 357.668 127.439 357.668 -11592.1 -297.376 134.95 -302.159 -14138 GPRESSURE: 2097600 596.488 276.149 271.453 250.848 764.125 -260.361 24.9349 -221.469 -1704.9 PRESSAVG: 2097600 757.038 185.011 244.985 185.011 537.178 10.7167 254.619 5.3327 -1206.7 GPRESSAVG: 2097600 752.323 174.99 235.035 184.203 544.872 6.23454 253.697 11.9933 -1216.56 ENERGY: 2097600 6417.1651 12373.1913 5089.0585 244.9336 -113575.0678 1249.9898 0.8225 0.0000 35144.8121 -53055.0949 307.9170 -88199.9071 -52869.1237 309.0381 -12468.0818 -114.7631 455354.7958 29.1712 26.8795 SMD 2097700 -17.6716 -4.3056 -16.1461 0 -0 190.071 PRESSURE: 2097700 -11386.4 375.714 6.7567 375.714 -11313.1 330.242 22.1794 327.505 -12965.3 GPRESSURE: 2097700 895.536 336.442 51.3101 368.346 769.003 177.396 71.9132 153.706 -646.469 PRESSAVG: 2097700 706.59 178.51 111.964 178.51 522.954 49.0317 122.603 44.6943 -1235.41 GPRESSAVG: 2097700 709.687 179.862 116.889 179.608 512.108 40.0635 133.69 37.914 -1236.52 ENERGY: 2097700 6444.4862 12184.0220 5060.4045 246.5063 -113708.0509 1270.7855 0.6526 0.0000 35496.3098 -53004.8841 310.9966 -88501.1939 -52813.7917 310.3338 -11888.2686 339.3566 454973.8357 -1.9566 -4.9081 SMD 2097800 -17.7449 -4.98858 -16.425 0 -0 286.592 PRESSURE: 2097800 -11132.1 23.4872 166.9 23.4872 -11312.1 -348.631 173.966 -352.124 -13775.8 GPRESSURE: 2097800 981.275 42.5599 -14.2724 -12.5967 646.99 -289.019 70.0098 -187.748 -1237.35 PRESSAVG: 2097800 760.335 216.73 144.952 216.73 605.35 -22.6794 152.794 -20.8898 -1308.79 GPRESSAVG: 2097800 758.599 223.858 143.145 213.575 615.061 -20.1645 142.784 -23.8165 -1305.1 ENERGY: 2097800 6443.1231 12341.0743 4992.6632 252.9668 -113659.6245 1293.1796 1.2335 0.0000 35248.7204 -53086.6637 308.8274 -88335.3841 -52889.6604 309.6193 -12073.3063 130.3041 455123.6121 18.9635 22.8546 SMD 2097900 -17.4302 -4.74726 -16.0061 0 -0 140.717 PRESSURE: 2097900 -12253.1 414.266 282.739 414.266 -11767.3 -183.364 295.814 -174.746 -13536.5 GPRESSURE: 2097900 170.144 327.206 150.396 187.335 360.313 6.69095 222.582 -35.0917 -977.736 PRESSAVG: 2097900 721.704 272.944 110.394 272.944 524.95 30.4304 119.37 32.4072 -1203.97 GPRESSAVG: 2097900 718.171 277.206 113.854 272.46 522.315 40.354 116.828 21.405 -1204.25 ENERGY: 2097900 6444.1400 12228.6143 5029.5267 239.9382 -113504.0058 1131.8287 2.0208 0.0000 35317.3575 -53110.5796 309.4287 -88427.9370 -52914.1182 308.8626 -12518.9884 -149.0932 455668.7967 14.2286 12.0798 SMD 2098000 -16.8306 -4.32595 -15.5812 0 0 -7.21284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2098000 -11655.4 89.0231 357.131 89.0231 -11539.6 60.3512 370.073 52.3544 -13561.2 GPRESSURE: 2098000 631.077 74.6258 199.817 -92.3362 565.737 -92.8287 157.285 36.2425 -1123.72 PRESSAVG: 2098000 559.333 166.162 174.347 166.162 531.205 -21.4025 188.914 -23.3963 -1151.73 GPRESSAVG: 2098000 564.411 152.551 169.41 168.936 519.906 -29.7839 196.865 -26.2622 -1152.49 TIMING: 2098000 CPU: 19236.9, 0.0229341/step Wall: 19236.9, 0.0229341/step, 32.8785 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2098000 6453.6446 12247.0039 5057.7138 248.0538 -113740.6049 1274.9287 0.9872 0.0000 35341.2399 -53117.0330 309.6380 -88458.2729 -52924.7910 309.2969 -12252.0727 24.3641 454811.4733 -20.3979 -22.7245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2098000 WRITING COORDINATES TO DCD FILE AT STEP 2098000 WRITING COORDINATES TO RESTART FILE AT STEP 2098000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2098000 FINISHED WRITING RESTART VELOCITIES SMD 2098100 -16.8639 -3.74922 -15.4215 0 0 -63.0663 PRESSURE: 2098100 -11312 6.85071 463.758 6.85071 -11817.1 30.5232 479.454 35.9689 -13745.3 GPRESSURE: 2098100 656.529 45.239 202.998 12.0719 467.884 -149.412 247.635 97.2057 -1690.91 PRESSAVG: 2098100 655.027 96.5798 135.709 96.5798 532.408 -53.6098 150.837 -54.6601 -1235.63 GPRESSAVG: 2098100 650.621 95.0877 138.046 101.82 541.311 -55.6634 143.623 -44.4429 -1233.48 ENERGY: 2098100 6474.1216 12294.5157 5022.1356 256.4914 -113581.8782 1036.3293 1.7404 0.0000 35311.6446 -53184.8996 309.3787 -88496.5442 -52996.1614 309.6500 -12291.4505 -188.8333 454397.1527 -16.0650 -13.8488 SMD 2098200 -17.0547 -3.64123 -15.7184 0 -0 39.7421 PRESSURE: 2098200 -11710.4 398.649 6.35713 398.649 -11657.9 -244.211 19.019 -232.555 -12821.3 GPRESSURE: 2098200 480.418 222.657 56.507 223.856 413.609 -248.204 67.8556 -322.366 -946.139 PRESSAVG: 2098200 672.104 132.21 122.468 132.21 489.179 -78.799 136.153 -69.1739 -1094.5 GPRESSAVG: 2098200 674.702 141.492 119.635 121.031 496.571 -83.0899 142.865 -61.7909 -1096.29 ENERGY: 2098200 6473.4783 12178.9708 5078.5763 237.4706 -113509.2526 1026.1736 2.1098 0.0000 35325.4401 -53187.0329 309.4995 -88512.4731 -53001.3493 309.0184 -12063.1973 -17.3705 453852.4606 22.2618 24.9953 SMD 2098300 -16.7448 -4.18085 -15.9966 0 -0 136.047 PRESSURE: 2098300 -10979.6 322.558 63.3922 322.558 -11741.4 49.9662 81.3193 50.9162 -12666.3 GPRESSURE: 2098300 1265.17 158.072 207.12 147.515 713.827 8.00339 358.496 -79.598 -728.905 PRESSAVG: 2098300 668.801 62.7263 84.1792 62.7263 449.728 -51.5488 98.1854 -42.9543 -1110.79 GPRESSAVG: 2098300 680.637 65.0782 77.5486 53.2045 447.144 -54.4887 96.88 -53.7894 -1112.2 ENERGY: 2098300 6437.6778 12227.3821 5004.9719 247.5872 -113545.5962 1136.8885 1.9633 0.0000 35296.1012 -53193.0242 309.2425 -88489.1254 -53006.1086 308.8552 -11795.7819 416.6986 453644.9146 2.5790 5.1923 SMD 2098400 -16.7489 -4.67828 -16.4624 0 -0 297.511 PRESSURE: 2098400 -12216.3 77.2408 126.692 77.2408 -12844.4 -81.9509 142.645 -91.8321 -13332.7 GPRESSURE: 2098400 205.268 124.224 206.168 81.7293 118.983 34.9588 161.757 -64.5322 -1296.22 PRESSAVG: 2098400 636.34 168.381 62.6431 168.381 401.524 -81.8415 76.8144 -86.7591 -1092.48 GPRESSAVG: 2098400 627.46 163.721 77.7921 183.976 404.333 -72.3918 74.7032 -69.2765 -1093.07 ENERGY: 2098400 6463.1159 12126.8083 5071.6522 258.8362 -113507.5411 1197.3466 2.3185 0.0000 35204.4326 -53183.0308 308.4393 -88387.4633 -52998.1121 309.1831 -12797.8063 -323.9903 454077.6092 -18.2053 -20.4251 SMD 2098500 -17.1139 -4.68349 -15.8435 0 -0 82.1589 PRESSURE: 2098500 -12030.5 66.7025 54.0461 66.7025 -12424.5 18.4487 73.2531 9.18267 -13391.2 GPRESSURE: 2098500 513.159 86.9262 75.0127 41.5416 324.505 69.4851 -34.865 -51.5948 -1316.92 PRESSAVG: 2098500 651.609 103.257 30.4714 103.257 490.559 -138.179 48.5196 -150.47 -1142.03 GPRESSAVG: 2098500 652.987 106.97 26.4471 110.458 487.823 -135.467 51.4886 -167.894 -1142.18 ENERGY: 2098500 6501.1128 12410.1599 5071.7704 246.4740 -113810.9092 1180.1122 2.0059 0.0000 35117.7881 -53281.4858 307.6802 -88399.2739 -53092.3790 308.8785 -12615.3866 -159.7512 454689.2936 0.0447 -0.4573 SMD 2098600 -17.4526 -4.37904 -15.3946 0 0 -74.1295 PRESSURE: 2098600 -11788 113.003 107.268 113.003 -11657.1 -514.481 127.752 -511.141 -12761.5 GPRESSURE: 2098600 752.617 81.1476 -1.21719 -21.9111 852.578 -215.706 108.538 -403.738 -584.781 PRESSAVG: 2098600 702.353 108.259 33.0296 108.259 467.594 -164.844 53.0076 -165.05 -1196.66 GPRESSAVG: 2098600 706.27 106.214 36.817 97.2003 460.907 -164.544 57.6476 -169.538 -1192.93 ENERGY: 2098600 6446.1654 12162.7420 5046.6799 253.3556 -113885.0726 1448.6441 1.7466 0.0000 35303.9539 -53221.7850 309.3113 -88525.7390 -53030.1695 309.7950 -12068.8944 340.1380 455394.0072 -8.9053 -8.5835 SMD 2098700 -17.3434 -4.00623 -15.6649 0 -0 19.4194 PRESSURE: 2098700 -11782.4 112.332 220.118 112.332 -11918.4 -311.818 241.911 -304.761 -13858.6 GPRESSURE: 2098700 356.376 127.243 318.266 76.0354 688.588 -13.8946 220.202 -77.1994 -1476.52 PRESSAVG: 2098700 605.185 79.6565 47.8991 79.6565 686.747 -92.9307 71.1508 -87.4105 -1277.03 GPRESSAVG: 2098700 605.706 77.735 46.8443 78.2818 679.354 -99.6103 59.8872 -76.8824 -1279.31 ENERGY: 2098700 6416.0748 12400.6727 5051.0049 247.1433 -113699.9458 1089.8406 2.4022 0.0000 35245.7474 -53247.0599 308.8013 -88492.8073 -53051.3224 310.0349 -12519.8053 -143.8515 456055.6578 4.9669 1.9178 SMD 2098800 -17.4296 -4.2466 -15.2257 0 0 -133.52 PRESSURE: 2098800 -11457.8 54.2083 216.019 54.2083 -11695.1 -354.011 233.697 -346.821 -13375.9 GPRESSURE: 2098800 671.073 236.243 -53.3327 192.8 692.021 -168.258 417.578 -241.217 -1240.56 PRESSAVG: 2098800 621.024 148.32 22.4319 148.32 536.94 -19.4521 40.4791 -10.1032 -1147.96 GPRESSAVG: 2098800 615.745 150.838 21.5825 154.424 540.887 -16.8845 38.1294 -10.4601 -1148.92 ENERGY: 2098800 6460.4763 12206.0151 5056.5925 262.5408 -113703.8075 1328.0064 2.0890 0.0000 35118.0913 -53269.9960 307.6829 -88388.0873 -53079.9895 309.0975 -12176.2573 40.8435 455802.6826 3.3344 2.5717 SMD 2098900 -17.4934 -4.58265 -15.7592 0 -0 51.4821 PRESSURE: 2098900 -10884.2 300.194 382.759 300.194 -10876 0.766891 401.533 11.2344 -12921.6 GPRESSURE: 2098900 1165.66 159.143 303.005 218.473 1246.97 -11.646 146.269 173.295 -945.212 PRESSAVG: 2098900 546.302 171.817 124.846 171.817 658.626 -108.1 139.426 -97.4422 -1175.49 GPRESSAVG: 2098900 550.708 154.73 135.087 182.817 665.548 -108.869 143.337 -96.243 -1184.59 ENERGY: 2098900 6448.4158 12147.7817 5050.1785 239.6527 -114015.6652 1495.0975 2.3665 0.0000 35288.8249 -53343.3477 309.1787 -88632.1726 -53153.5666 308.7889 -11560.5814 489.1404 454920.2881 9.8143 10.5543 SMD 2099000 -17.5989 -5.00416 -15.9479 0 -0 116.683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2099000 -12650.8 672.525 -99.3184 672.525 -11728.4 -372.009 -76.2994 -366.271 -13376.9 GPRESSURE: 2099000 -231.834 319.012 -128.565 384.453 300.507 -197.735 -238.342 -272.519 -1608.04 PRESSAVG: 2099000 591.417 205.27 136.903 205.27 589.739 -74.0086 158.16 -66.2871 -1221.01 GPRESSAVG: 2099000 595.516 221.451 126.969 193.638 589.266 -71.7233 157.869 -67.8679 -1214.45 TIMING: 2099000 CPU: 19259.9, 0.0229424/step Wall: 19259.9, 0.0229424/step, 32.8842 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2099000 6510.5190 12209.0213 5063.1083 246.4615 -113451.9431 1022.8083 2.7254 0.0000 35059.5161 -53337.7831 307.1697 -88397.2992 -53150.2128 308.9565 -12585.3802 -513.1222 456285.4695 -13.2854 -9.8904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2099000 WRITING COORDINATES TO DCD FILE AT STEP 2099000 WRITING COORDINATES TO RESTART FILE AT STEP 2099000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2099000 FINISHED WRITING RESTART VELOCITIES SMD 2099100 -17.8186 -4.5575 -16.2805 0 -0 231.879 PRESSURE: 2099100 -12013.1 245.537 19.2381 245.537 -11303.1 -50.556 38.3706 -57.663 -13380.1 GPRESSURE: 2099100 574.219 163.932 45.109 100.023 847.777 142.474 62.5749 98.2906 -1365.49 PRESSAVG: 2099100 489.39 204.94 131.619 204.94 569.098 -69.4652 153.542 -67.2788 -1088.14 GPRESSAVG: 2099100 492.31 200.072 122.317 210.673 571.924 -68.9108 154.731 -66.7649 -1091.26 ENERGY: 2099100 6480.3954 12359.9046 5027.6640 256.2286 -113882.6137 1173.0514 2.2621 0.0000 35202.0953 -53381.0122 308.4189 -88583.1075 -53194.5033 308.4390 -12232.0949 18.8372 455699.9028 -9.8837 -9.0094 SMD 2099200 -17.477 -4.66858 -15.7391 0 -0 43.4519 PRESSURE: 2099200 -12664.1 241.393 94.4013 241.393 -11305.8 -105.903 111.538 -109.363 -13323.1 GPRESSURE: 2099200 308.312 -7.54623 152.839 154.216 665.976 121.876 106.347 95.3237 -1194.82 PRESSAVG: 2099200 498.299 150.843 67.9144 150.843 652.222 55.825 85.1825 51.3874 -1143.43 GPRESSAVG: 2099200 492.296 147.062 79.5303 146.036 646.427 49.1562 85.3922 43.1359 -1136.37 ENERGY: 2099200 6533.7867 12221.7109 5075.4638 256.9852 -113677.2959 1114.1429 1.9683 0.0000 35094.0939 -53379.1440 307.4726 -88473.2379 -53196.0599 308.5329 -12430.9941 -73.5098 455807.8451 2.3639 0.7854 LDB: ============= START OF LOAD BALANCING ============== 19272.1 LDB: ============== END OF LOAD BALANCING =============== 19272.1 SMD 2099300 -16.9962 -4.88372 -15.3891 0 0 -78.4904 PRESSURE: 2099300 -11598.7 196.174 -292.4 196.174 -11019.3 -54.7437 -278.689 -50.2199 -12922.8 GPRESSURE: 2099300 1084.92 32.0025 -132.338 -53.8856 991.053 130.199 -68.4046 -21.7245 -721.952 PRESSAVG: 2099300 446.755 101.439 30.717 101.439 572.726 -65.5124 45.768 -68.9297 -1185.97 GPRESSAVG: 2099300 440.594 109.267 38.5536 93.0163 576.149 -66.363 42.9928 -72.7236 -1184.39 ENERGY: 2099300 6480.5675 12167.1710 5016.1183 240.6208 -113810.5397 1214.1558 1.7388 0.0000 35172.3341 -53517.8334 308.1581 -88690.1675 -53335.5015 308.0439 -11846.9486 451.3388 454272.4307 -55.4978 -55.8831 LDB: ============= START OF LOAD BALANCING ============== 19274.4 LDB: TIME 19274.4 LOAD: AVG 1.50181 MAX 1.54651 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21666 LDB: TIME 19274.4 LOAD: AVG 1.50181 MAX 1.54651 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21666 LDB: ============== END OF LOAD BALANCING =============== 19274.4 SMD 2099400 -16.6745 -4.49636 -15.0618 0 0 -192.525 PRESSURE: 2099400 -12050.4 260.243 -408.877 260.243 -11780.6 -210.796 -381.163 -207.49 -13181.2 GPRESSURE: 2099400 170.216 124.736 -242.092 129.539 547.95 -45.2084 32.7229 -69.9412 -1171.06 PRESSAVG: 2099400 452.099 99.57 51.0623 99.57 691.197 47.9195 70.3618 52.7505 -1029.61 GPRESSAVG: 2099400 449.055 109.38 40.9391 111.829 696.85 48.3658 79.9877 57.6157 -1035.27 ENERGY: 2099400 6507.5149 12381.2064 4994.4387 253.6431 -113652.9295 1046.1363 3.2025 0.0000 34869.8826 -53596.9050 305.5082 -88466.7876 -53411.4566 308.3372 -12337.4091 -150.9656 456218.0705 37.8958 36.8790 SMD 2099500 -16.9364 -4.2749 -15.181 0 0 -151.476 PRESSURE: 2099500 -12001.5 -38.6854 -215.435 -38.6854 -12028.3 164.475 -184.323 175.688 -13901.5 GPRESSURE: 2099500 111.508 20.5002 -121.932 9.87083 76.6076 241.812 -0.154297 65.3353 -1647.51 PRESSAVG: 2099500 492.615 105.901 26.0988 105.901 550.63 -105.119 56.9917 -99.1364 -1108.02 GPRESSAVG: 2099500 493.982 95.3786 30.5741 97.7042 551.474 -100.643 49.5392 -105.015 -1106.34 ENERGY: 2099500 6449.2060 12249.5016 5040.6157 242.1298 -113783.3561 1259.0819 3.8342 0.0000 35007.3749 -53531.6122 306.7128 -88538.9871 -53341.1787 307.2509 -12643.7801 -486.4664 457097.9082 -21.5910 -20.2936 SMD 2099600 -16.8455 -4.20049 -15.1498 0 0 -162.659 PRESSURE: 2099600 -11462.9 130.878 13.8086 130.878 -11343.1 -133.798 39.1931 -115.034 -13158.1 GPRESSURE: 2099600 734.523 289.789 231.346 26.4128 808.939 -74.394 291.727 -124.997 -1229.77 PRESSAVG: 2099600 589.444 159.322 6.26081 159.322 499.489 3.1739 36.0687 18.0347 -1045.13 GPRESSAVG: 2099600 589.063 151.945 0.598362 164.842 492.841 15.7509 44.7036 18.2079 -1042.96 ENERGY: 2099600 6371.1863 12278.7721 4976.7735 251.8250 -114044.8409 1416.1813 3.2143 0.0000 35141.7022 -53605.1861 307.8897 -88746.8883 -53421.7758 307.6785 -11988.0219 104.5645 455070.6739 14.6022 12.9803 SMD 2099700 -17.1151 -4.39243 -15.7096 0 -0 31.4828 PRESSURE: 2099700 -11685.8 365.741 79.6255 365.741 -11273.2 -80.5815 96.8548 -52.6316 -13621.6 GPRESSURE: 2099700 499.068 344.473 77.7305 137.457 702.731 -13.0916 153.106 215.02 -1392.99 PRESSAVG: 2099700 590.047 94.0651 46.8954 94.0651 574.983 -83.6884 68.2113 -59.8011 -1204.57 GPRESSAVG: 2099700 598.53 101.322 50.4138 90.2539 583.553 -93.8588 47.9912 -38.5219 -1209.48 ENERGY: 2099700 6334.2879 12344.2406 5069.3785 260.7035 -114072.3793 1334.9843 3.1646 0.0000 35128.8225 -53596.7972 307.7769 -88725.6198 -53404.1982 307.9015 -12193.5442 -63.7312 455080.1175 -13.1802 -9.1324 SMD 2099800 -17.058 -4.97345 -15.5698 0 0 -17.4526 PRESSURE: 2099800 -11613.4 212.271 154.202 212.271 -11685.2 -141.109 168.537 -123.612 -13572.5 GPRESSURE: 2099800 825.311 66.024 210.846 48.5281 729.98 -81.1031 162.556 -74.4797 -1019.01 PRESSAVG: 2099800 682.111 214.852 62.8178 214.852 553.645 -92.5778 76.8016 -71.2984 -1285.16 GPRESSAVG: 2099800 684.054 211.769 64.82 225.052 555.106 -90.6139 84.0947 -73.7286 -1281.1 ENERGY: 2099800 6481.0580 12306.5513 5066.5331 247.9454 -114027.3104 1299.4873 2.7146 0.0000 34966.1535 -53656.8672 306.3517 -88623.0207 -53474.4097 307.9190 -12290.3728 178.7613 455228.2282 -16.4695 -13.9813 SMD 2099900 -16.941 -4.72329 -15.7797 0 -0 55.1164 PRESSURE: 2099900 -12095.5 491.402 74.4685 491.402 -11893.4 -128.843 86.7755 -105.861 -13636.2 GPRESSURE: 2099900 388.028 344.269 77.2697 179.934 589.382 -80.2966 -11.5366 -168.107 -1082.13 PRESSAVG: 2099900 664.335 247.534 95.5445 247.534 383.705 22.0472 108.992 42.0787 -1063.3 GPRESSAVG: 2099900 659.469 245.574 82.5869 233.678 382.324 14.3016 119.625 34.8155 -1058.82 ENERGY: 2099900 6427.0396 12212.4006 5035.4174 258.5556 -113805.2892 1213.5025 3.4072 0.0000 35042.1484 -53612.8178 307.0175 -88654.9662 -53425.9681 307.3206 -12541.6966 -34.9069 456044.9042 -5.0850 -5.6768 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2100000 -16.8021 -4.66812 -15.5308 0 0 -31.671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2100000 -11258.2 -134.76 540.244 -134.76 -11748.3 40.7616 561.117 66.9989 -13093.5 GPRESSURE: 2100000 772.459 -201.055 286.801 5.03708 434.463 -31.7616 181.365 48.7979 -1151.57 PRESSAVG: 2100000 578.053 157.947 80.1152 157.947 546.985 -77.3458 97.0743 -52.2684 -1103.73 GPRESSAVG: 2100000 571.564 155.287 90.1761 162.345 539.586 -79.3988 88.5825 -52.3356 -1114.31 TIMING: 2100000 CPU: 19282.9, 0.0230199/step Wall: 19282.9, 0.0230199/step, 32.9889 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100000 6493.6174 12268.6907 5081.3757 240.4574 -113866.5219 1322.1935 5.0950 0.0000 34968.1685 -53486.9236 306.3693 -88455.0921 -53306.5289 307.6768 -12033.3284 18.4505 456524.9094 7.1026 -1.0528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100000 WRITING COORDINATES TO DCD FILE AT STEP 2100000 WRITING COORDINATES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART VELOCITIES SMD 2100100 -16.7494 -4.29307 -15.3914 0 0 -80.4521 PRESSURE: 2100100 -11218.9 343.753 65.6356 343.753 -11491.8 81.0147 75.1505 103.055 -13347.3 GPRESSURE: 2100100 836.479 108.132 -109.809 106.535 859.813 -30.0927 -92.5673 254.064 -1234.46 PRESSAVG: 2100100 627.562 120.178 94.1847 120.178 583.439 -109.656 108.173 -86.1018 -1156.25 GPRESSAVG: 2100100 629.673 132.491 97.8827 117.597 578.517 -101.2 107.821 -84.592 -1153.88 ENERGY: 2100100 6457.3357 12314.7121 5094.9201 222.7661 -113882.4293 1300.3240 3.4902 0.0000 34985.3395 -53503.5415 306.5198 -88488.8810 -53317.8763 307.7405 -12019.3238 153.9441 455169.9897 18.2500 18.1030 SMD 2100200 -16.8477 -4.35126 -14.9264 0 0 -242.354 PRESSURE: 2100200 -11768.3 435.973 73.1568 435.973 -12284.2 64.0327 91.9425 95.5581 -13563.3 GPRESSURE: 2100200 487.852 296.35 -0.234398 263.255 161.755 63.1242 7.47505 -31.8424 -1716.45 PRESSAVG: 2100200 683.485 132.365 27.8987 132.365 604.251 -162.096 41.7055 -135.241 -1340.09 GPRESSAVG: 2100200 686.114 120.885 22.7008 141.2 612.307 -159.704 38.1458 -134.745 -1337.33 ENERGY: 2100200 6415.7247 12328.9380 5013.5383 243.0757 -113725.8678 1040.6926 6.3061 0.0000 35223.9445 -53453.6477 308.6103 -88677.5922 -53260.8226 308.2339 -12538.6259 -355.6135 455284.8808 -17.4530 -12.9688 SMD 2100300 -16.6968 -3.78452 -14.9952 0 0 -218.804 PRESSURE: 2100300 -11761.6 115.663 -14.6433 115.663 -12033.5 -477.628 5.94534 -442.477 -13831.6 GPRESSURE: 2100300 526.58 90.8819 -64.1799 97.304 467.037 -310.362 69.2993 -342.459 -1765.55 PRESSAVG: 2100300 687.635 131.63 50.3274 131.63 514.946 -153.315 71.2266 -120.063 -1199.07 GPRESSAVG: 2100300 696.573 132.868 53.9793 127.855 517.402 -164.726 77.3702 -123.067 -1203.5 ENERGY: 2100300 6525.4424 12261.3002 5068.2242 240.7631 -113595.1357 1018.8493 7.0219 0.0000 35015.8823 -53457.6523 306.7874 -88473.5345 -53269.3136 307.8711 -12542.2009 -257.3111 454956.1696 1.1719 3.4926 SMD 2100400 -16.5203 -3.52616 -15.386 0 0 -83.3632 PRESSURE: 2100400 -11377.8 434.635 98.131 434.635 -11660.8 -360.031 106.594 -320.887 -13648.5 GPRESSURE: 2100400 1005.89 357.44 149.954 413.136 601.48 113.741 46.5559 -58.4627 -1276.1 PRESSAVG: 2100400 736.362 224.827 20.4449 224.827 551.635 -205.77 31.5804 -165.442 -1300.89 GPRESSAVG: 2100400 729.461 224.167 22.4895 227.352 548.894 -194.398 21.8301 -164.127 -1294.47 ENERGY: 2100400 6496.6171 12251.5900 5078.0681 245.8244 -113880.4468 1488.0843 6.3583 0.0000 34927.8573 -53386.0472 306.0162 -88313.9045 -53196.2756 308.1810 -12229.0257 110.4219 453846.1533 -4.2981 -5.3727 SMD 2100500 -17.0975 -4.05427 -15.7589 0 -0 45.8156 PRESSURE: 2100500 -11693.1 251.458 -202.464 251.458 -12076.7 -383.03 -195.111 -357.338 -12913.1 GPRESSURE: 2100500 667.593 213.934 -109.865 207.485 310.931 -41.2059 28.0521 56.8648 -1016.75 PRESSAVG: 2100500 649.835 79.7314 78.7832 79.7314 484.703 -216.118 87.3478 -183.501 -1133.06 GPRESSAVG: 2100500 659.092 88.1183 74.0117 72.0118 479.904 -213.604 104.956 -178.477 -1130.62 ENERGY: 2100500 6444.9938 12163.8848 5045.8715 255.9821 -113848.1525 1203.1638 3.5104 0.0000 35427.9898 -53302.7564 310.3980 -88730.7462 -53112.1830 307.9632 -12227.6461 -12.7405 454669.9154 0.4938 2.7922 SMD 2100600 -17.5373 -4.27791 -16.1403 0 -0 177.979 PRESSURE: 2100600 -11604.7 -198.3 450.53 -198.3 -10959.3 -341.258 465.76 -315.666 -13093.1 GPRESSURE: 2100600 874.908 -32.6315 310.814 164.677 979.52 -146.112 221.197 -92.6203 -983.192 PRESSAVG: 2100600 631.723 103.385 104.888 103.385 508.427 -176.719 117.704 -152.148 -1133.46 GPRESSAVG: 2100600 630.83 98.0595 108.804 108.481 509.216 -182.752 111.6 -149.179 -1134.2 ENERGY: 2100600 6353.2741 12270.6550 5112.4788 232.8212 -113768.4263 1230.2298 3.9490 0.0000 35271.8458 -53293.1726 309.0300 -88565.0184 -53101.7973 308.5768 -11885.7024 290.4119 454340.6703 2.2312 1.9493 SMD 2100700 -17.6207 -4.34062 -15.6818 0 -0 18.3318 PRESSURE: 2100700 -11877.1 -439.716 117.009 -439.716 -11780.6 -208.745 145.467 -182.519 -13415.3 GPRESSURE: 2100700 540.339 -50.4875 77.0972 -85.4028 398.078 -261.751 137.513 -115.401 -1280.05 PRESSAVG: 2100700 669.985 48.8253 73.4519 48.8253 512.738 -96.8966 90.9824 -65.6557 -1210.72 GPRESSAVG: 2100700 656.983 53.5479 65.9104 51.5399 518.183 -108.586 93.5016 -74.5548 -1204.62 ENERGY: 2100700 6383.0786 12278.8156 5049.7795 235.3257 -113971.8091 1230.3130 4.3216 0.0000 35333.8905 -53456.2847 309.5736 -88790.1751 -53273.4101 308.6148 -12357.6718 -113.8768 454222.6877 -9.3339 -9.8183 SMD 2100800 -17.3323 -4.54431 -15.4465 0 0 -63.7541 PRESSURE: 2100800 -11925.4 -199.24 272.476 -199.24 -11227.8 -337.109 289.538 -312.326 -13682.2 GPRESSURE: 2100800 481.951 31.8205 250.049 5.50949 808.011 -256.237 28.2009 -250.868 -1598.01 PRESSAVG: 2100800 703.559 64.4265 43.1574 64.4265 671.593 -152.399 65.5493 -130.253 -1363.11 GPRESSAVG: 2100800 715.733 64.8231 43.8903 61.6505 663.259 -137.46 60.9353 -128.685 -1364.93 ENERGY: 2100800 6420.9135 12291.8894 5079.3991 227.4859 -113775.2418 1163.5945 3.2448 0.0000 35072.9601 -53515.7545 307.2875 -88588.7147 -53324.7393 308.9674 -12278.5079 -102.6831 453942.2125 4.0139 4.6878 SMD 2100900 -17.3872 -4.63952 -15.624 0 0 -2.43826 PRESSURE: 2100900 -11709.8 10.4428 -107.789 10.4428 -11834.9 -130.056 -87.0938 -113.388 -13845.9 GPRESSURE: 2100900 717.739 89.4083 -73.6741 97.2228 408.628 -242.244 -118.139 73.8641 -1550.68 PRESSAVG: 2100900 664.376 55.84 -4.07614 55.84 516.285 -124.983 14.501 -106.173 -1198.94 GPRESSAVG: 2100900 664.203 46.8298 4.63948 50.5278 522.222 -134.426 8.73041 -93.7123 -1204.18 ENERGY: 2100900 6388.6603 12293.4549 5076.5683 231.9666 -113706.4093 945.0997 3.7268 0.0000 35237.5230 -53529.4098 308.7293 -88766.9328 -53337.7981 308.6695 -12463.5616 -141.4389 455051.1232 -6.0936 -5.9170 SMD 2101000 -17.0412 -4.87338 -15.7555 0 -0 42.9155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2101000 -12055 455.97 -155.966 455.97 -11386.3 -232.88 -140.579 -222.254 -13172.6 GPRESSURE: 2101000 871.241 328.954 -172.41 314.262 778.405 -230.655 -31.2862 -1.26134 -789.645 PRESSAVG: 2101000 600.487 79.9422 1.8768 79.9422 602.032 -35.1848 19.965 -24.2041 -1215.2 GPRESSAVG: 2101000 609.334 80.18 -2.31209 81.8043 593.857 -33.6514 23.7699 -41.9656 -1210.98 TIMING: 2101000 CPU: 19305.8, 0.0229382/step Wall: 19305.8, 0.0229382/step, 32.8653 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2101000 6395.2098 12231.8552 4993.6435 250.0501 -114057.8664 1442.6867 4.3245 0.0000 35227.3173 -53512.7795 308.6398 -88740.0967 -53324.6349 308.2586 -12204.6150 286.6668 453961.7779 -4.2274 -2.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2101000 WRITING COORDINATES TO DCD FILE AT STEP 2101000 WRITING COORDINATES TO RESTART FILE AT STEP 2101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2101000 FINISHED WRITING RESTART VELOCITIES SMD 2101100 -16.8731 -5.11291 -16.0759 0 -0 153.849 PRESSURE: 2101100 -12311.4 95.3908 -251.776 95.3908 -11532.3 -155.384 -231.455 -144 -14424.5 GPRESSURE: 2101100 327.264 40.2737 -46.1267 156.188 725.498 -105.752 -145.724 -56.1134 -1938.79 PRESSAVG: 2101100 703.32 23.8739 -67.8727 23.8739 720.067 -29.0267 -49.6497 -22.8264 -1376.85 GPRESSAVG: 2101100 692.594 28.3637 -68.9573 21.9788 726.125 -23.3136 -44.1895 -8.15746 -1375.64 ENERGY: 2101100 6410.0847 12363.7149 5095.3764 226.2591 -113911.2430 1153.9839 4.0816 0.0000 35169.7475 -53487.9948 308.1355 -88657.7424 -53303.6378 308.7042 -12756.0554 -295.3432 454245.9814 15.5133 14.3593 SMD 2101200 -17.035 -5.12538 -15.9781 0 -0 119.552 PRESSURE: 2101200 -11503.2 180.301 -202.477 180.301 -11597 -177.651 -180.492 -158.004 -12736.4 GPRESSURE: 2101200 769.52 88.2499 -165.092 131.584 770.137 34.4958 12.349 49.2026 -388.406 PRESSAVG: 2101200 566.76 138.361 -24.4882 138.361 727.205 -67.0491 -3.47026 -48.9403 -1278.48 GPRESSAVG: 2101200 560.371 145.128 -22.1092 142.149 731.264 -65.1935 -5.20629 -59.9175 -1278.72 ENERGY: 2101200 6464.0186 12225.2474 5096.9301 252.3442 -114046.7564 1323.1271 3.9004 0.0000 35074.6725 -53606.5161 307.3025 -88681.1886 -53429.5310 307.9093 -11945.5528 383.7506 452866.5026 5.1622 4.3059 SMD 2101300 -17.1174 -5.0941 -15.3681 0 0 -92.7366 PRESSURE: 2101300 -11753.5 -212.967 462.967 -212.967 -12268.4 -442.639 482.787 -425.643 -12805.2 GPRESSURE: 2101300 710.541 -86.4849 382.432 2.96021 313.362 -247.201 443.27 -275.794 -705.577 PRESSAVG: 2101300 593.284 149.165 158.373 149.165 605.987 -114.967 178.89 -97.5492 -1177.31 GPRESSAVG: 2101300 581.808 138.239 148.146 153.561 607.08 -111.461 179.925 -95.0639 -1173.29 ENERGY: 2101300 6431.2554 12260.2268 5089.8107 257.1867 -113724.8345 1244.8652 2.4880 0.0000 34916.2121 -53522.7896 305.9141 -88439.0017 -53338.1781 307.9875 -12275.6748 106.1087 453188.8429 7.3198 5.1983 SMD 2101400 -17.4485 -4.5236 -15.1002 0 0 -186.124 PRESSURE: 2101400 -12242.8 -68.702 276.192 -68.702 -11849.9 -134.972 293.984 -116.856 -13134 GPRESSURE: 2101400 26.9927 -18.3822 200.954 -23.6194 411.056 -186.845 453.377 -73.9266 -1078.38 PRESSAVG: 2101400 508.808 93.6765 128.287 93.6765 698.574 -155.648 147.491 -139.187 -1135.94 GPRESSAVG: 2101400 526.37 95.0267 130.119 81.8597 689.324 -171.797 145.956 -146.137 -1147.43 ENERGY: 2101400 6385.4824 12216.9360 5094.2451 252.1560 -113773.4933 1165.9720 2.5562 0.0000 35197.1777 -53458.9679 308.3758 -88656.1456 -53265.7889 308.3294 -12408.9261 -213.4443 453042.1357 23.8152 22.7558 SMD 2101500 -17.5749 -4.4201 -15.229 0 0 -141.722 PRESSURE: 2101500 -11106.3 592.484 423.159 592.484 -10805 -496.871 438.135 -480.727 -12034.7 GPRESSURE: 2101500 984.891 180.81 349.555 290.908 1387.81 -329.231 244.354 -296.502 -231.611 PRESSAVG: 2101500 528.695 23.017 264.483 23.017 695.008 -49.6308 281.61 -31.7976 -1232.53 GPRESSAVG: 2101500 533.789 22.4598 260.371 31.1703 694.942 -54.3102 274.271 -27.3317 -1233.95 ENERGY: 2101500 6386.7409 12299.2095 5023.3056 253.0066 -114204.9638 1523.6314 2.9358 0.0000 35141.0605 -53575.0736 307.8841 -88716.1341 -53393.7545 308.6862 -11315.3417 713.6973 452712.9272 -2.9439 -1.7391 SMD 2101600 -17.2503 -4.88889 -15.6395 0 -0 0.534089 PRESSURE: 2101600 -11935.5 -395.288 230.657 -395.288 -12041.1 -323.73 252.522 -314.984 -13793.6 GPRESSURE: 2101600 384.598 -75.2359 183.807 -353.348 237.781 -336.204 66.7307 -211.993 -1730.97 PRESSAVG: 2101600 613.324 56.2527 153.936 56.2527 655.549 -111.457 174.905 -98.6502 -1345 GPRESSAVG: 2101600 606.994 54.9423 162.568 61.6107 655.33 -104.912 176.407 -100.471 -1335.61 ENERGY: 2101600 6348.3526 12342.1052 5060.2034 235.0572 -113411.6267 885.1992 4.0608 0.0000 34858.3439 -53678.3045 305.4071 -88536.6484 -53489.8141 307.2876 -12590.0523 -369.5300 455233.4855 -25.3746 -24.4298 SMD 2101700 -17.2765 -5.0734 -15.9407 0 -0 104.792 PRESSURE: 2101700 -11979.5 -76.2795 12.974 -76.2795 -12012.3 202.765 22.1358 221.32 -13428.7 GPRESSURE: 2101700 719.11 -2.65599 -17.8873 -14.8542 411.835 220.881 -50.1574 156.743 -1380.57 PRESSAVG: 2101700 584.289 87.7252 172.371 87.7252 572.703 -89.579 187.7 -74.2648 -1095.24 GPRESSAVG: 2101700 586.663 92.4193 180.731 86.2031 579.949 -88.555 185.045 -72.2464 -1102.1 ENERGY: 2101700 6367.1546 12289.2010 5064.2917 233.9108 -114102.5594 1246.2874 2.0439 0.0000 35267.0008 -53632.6693 308.9875 -88899.6701 -53440.1214 307.2317 -12473.5121 -83.2071 453470.7005 20.5857 21.5034 SMD 2101800 -17.2709 -5.38236 -15.8129 0 -0 60.0782 PRESSURE: 2101800 -11685.7 518.892 46.5466 518.892 -11605.6 174.937 55.271 197.588 -12886.1 GPRESSURE: 2101800 737.535 385.713 -0.805394 350.78 593.634 97.8067 107.511 -112.01 -709.278 PRESSAVG: 2101800 674.474 146.735 63.5826 146.735 598.847 -137.305 69.5272 -118.217 -1215.02 GPRESSAVG: 2101800 674.764 140.395 50.2199 142.838 587.725 -132.574 77.9518 -126.528 -1215.55 ENERGY: 2101800 6342.3664 12206.5582 5028.5911 252.3184 -113615.0440 1046.5143 2.0087 0.0000 35132.4356 -53604.2513 307.8086 -88736.6869 -53419.9748 308.2498 -12059.1084 207.2970 454105.1512 19.4330 15.6457 SMD 2101900 -17.5097 -5.23955 -15.3131 0 0 -113.904 PRESSURE: 2101900 -12321.8 432.289 -90.2852 432.289 -12382.8 -27.9867 -78.4959 -10.8754 -13880.4 GPRESSURE: 2101900 247.03 358.779 87.6259 368.633 218.055 125.504 -205.746 92.0317 -1634.01 PRESSAVG: 2101900 585.095 178.412 40.1556 178.412 522.91 -66.2334 49.5496 -44.581 -1162.11 GPRESSAVG: 2101900 585.572 176.788 49.116 178.862 522.541 -65.8996 49.9852 -46.9433 -1162.5 ENERGY: 2101900 6334.5470 12222.5522 5071.9407 245.3199 -113579.2039 1010.2092 1.9688 0.0000 35080.1434 -53612.5227 307.3504 -88692.6661 -53420.5291 307.2116 -12861.6793 -389.6405 455195.6694 -18.0355 -18.1285 SMD 2102000 -17.0592 -5.14875 -15.3644 0 0 -96.4253 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2102000 -12022.8 230.284 -85.5774 230.284 -12215.2 126.879 -72.895 141.003 -13430.5 GPRESSURE: 2102000 304.543 55.509 5.95624 127.008 245.289 148.732 72.9514 285.053 -1416.09 PRESSAVG: 2102000 755.977 124.997 35.2832 124.997 551.665 2.48377 46.6697 17.9242 -1286.35 GPRESSAVG: 2102000 747.025 127.945 29.9519 133.591 556.708 3.57225 39.4335 14.2639 -1283.18 TIMING: 2102000 CPU: 19328.8, 0.0229337/step Wall: 19328.8, 0.0229337/step, 32.8525 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2102000 6406.2350 12213.8721 5066.2452 242.7725 -113965.7605 1157.0371 2.0781 0.0000 35175.0052 -53702.5152 308.1815 -88877.5205 -53520.9362 307.9433 -12556.1739 -288.7516 453430.9280 7.0970 6.8517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2102000 WRITING COORDINATES TO DCD FILE AT STEP 2102000 WRITING COORDINATES TO RESTART FILE AT STEP 2102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2102000 FINISHED WRITING RESTART VELOCITIES SMD 2102100 -17.1483 -5.29711 -15.4735 0 0 -58.8818 PRESSURE: 2102100 -11560.6 -57.9197 17.9267 -57.9197 -11912.2 150.78 32.0793 164.214 -13294.5 GPRESSURE: 2102100 544.786 79.4707 88.272 -173.277 67.7398 253.156 92.9792 121.832 -1041.16 PRESSAVG: 2102100 729.714 149.322 15.1334 149.322 485.157 61.6367 29.3186 73.8673 -1165.46 GPRESSAVG: 2102100 728.136 143.668 19.1412 138.369 491.921 54.1499 35.7816 83.1911 -1170.62 ENERGY: 2102100 6446.0834 12311.3612 5035.3293 239.8335 -113881.1867 1049.2870 2.6802 0.0000 35072.2473 -53724.3649 307.2812 -88796.6122 -53546.1944 307.6974 -12255.7412 -142.8774 453365.8272 16.4709 16.4806 SMD 2102200 -17.504 -5.21408 -15.7813 0 -0 47.7133 PRESSURE: 2102200 -11247.9 9.75972 279.536 9.75972 -11721.1 -281.093 301.453 -254.606 -14048.7 GPRESSURE: 2102200 754.408 164.611 284.756 126.893 505.056 -140.454 368.918 1.0333 -1762.62 PRESSAVG: 2102200 836.018 122.851 98.1865 122.851 531.074 -44.3537 114.916 -24.0529 -1328.05 GPRESSAVG: 2102200 837.626 139.092 98.4325 124.817 525.112 -47.6125 103.36 -32.5251 -1319.15 ENERGY: 2102200 6294.7824 12240.4739 5012.5609 242.6542 -114059.9165 1215.6771 7.2931 0.0000 35353.1451 -53693.3298 309.7423 -89046.4749 -53499.1452 307.9077 -12339.2245 -167.7193 453845.7646 13.0154 14.5294 SMD 2102300 -17.277 -5.03801 -15.7523 0 -0 37.2779 PRESSURE: 2102300 -11438.6 163.266 89.1109 163.266 -11588.5 163.614 110.808 182.227 -13456.3 GPRESSURE: 2102300 878.442 108.552 152.747 63.4104 931.262 96.6048 163.722 128.496 -1070.87 PRESSAVG: 2102300 687.832 26.4205 -8.98064 26.4205 680.692 108.902 14.6012 128.106 -1415.66 GPRESSAVG: 2102300 701.019 19.4239 -9.42327 32.4411 678.188 107.834 18.9284 141.018 -1413.83 ENERGY: 2102300 6408.9988 12274.7837 5049.4138 250.8081 -114051.4414 1368.6599 5.6109 0.0000 34998.9762 -53694.1899 306.6393 -88693.1662 -53512.2144 308.2898 -12161.1297 246.2775 454039.6596 -15.7129 -11.5394 SMD 2102400 -17.1881 -4.99146 -15.6666 0 -0 7.16254 PRESSURE: 2102400 -12159 252.502 147.438 252.502 -11792.7 361.431 160.631 388.394 -13820.2 GPRESSURE: 2102400 616.335 197.006 69.1802 289.015 805.841 177.002 49.5724 25.4854 -1117.16 PRESSAVG: 2102400 650.657 165.615 71.9326 165.615 590.46 111.442 88.7006 133.381 -1290.45 GPRESSAVG: 2102400 642.371 170.195 78.1117 155.497 599.257 116.513 87.0839 120.47 -1300.15 ENERGY: 2102400 6504.9797 12213.5815 5032.3800 234.7096 -114181.1849 1430.3467 4.5628 0.0000 35093.2014 -53667.4232 307.4648 -88760.6246 -53486.5088 307.5844 -12590.6353 101.6737 453571.9056 -16.4454 -19.5070 SMD 2102500 -16.7206 -4.67722 -15.698 0 -0 17.7344 PRESSURE: 2102500 -11586.3 116.71 -104.372 116.71 -12082.1 227.354 -93.997 244.582 -14361.8 GPRESSURE: 2102500 652.541 115.747 -19.1545 50.7617 646.935 12.9251 21.4537 107.418 -1371.42 PRESSAVG: 2102500 703.443 68.2072 -42.3724 68.2072 580.584 43.7995 -30.0973 65.8276 -1344.21 GPRESSAVG: 2102500 695.709 55.9014 -51.4634 80.9834 570.032 37.6187 -23.2349 77.453 -1338.99 ENERGY: 2102500 6496.4248 12161.0067 5021.7332 247.9852 -114345.7820 1410.6605 1.9088 0.0000 35284.0233 -53722.0395 309.1367 -89006.0628 -53537.1747 308.6302 -12676.7521 -23.9802 453113.1393 -20.0604 -24.4150 SMD 2102600 -16.8048 -4.18493 -15.7235 0 -0 26.2138 PRESSURE: 2102600 -11233 179.484 206.806 179.484 -10990.3 296.772 224.771 314.83 -13509.2 GPRESSURE: 2102600 798.135 42.388 171.548 74.1087 1145.84 142.699 207.37 126.334 -1126.1 PRESSAVG: 2102600 699.36 43.3518 107.475 43.3518 632.86 125.77 120.602 143.987 -1245.56 GPRESSAVG: 2102600 707.524 54.9781 111.063 30.0607 624.289 132.919 113.334 138.497 -1247.85 ENERGY: 2102600 6342.4656 12303.0936 5073.3014 237.3970 -114109.6190 1401.4863 3.1704 0.0000 34931.4524 -53817.2523 306.0477 -88748.7047 -53628.5931 307.5407 -11910.8218 272.6244 453643.7106 28.8878 27.9878 SMD 2102700 -16.8013 -3.67052 -15.7986 0 -0 51.9533 PRESSURE: 2102700 -11905.1 -19.8633 133.079 -19.8633 -11859.9 -101.493 146.862 -91.1834 -13381.3 GPRESSURE: 2102700 488.277 -58.655 7.90715 116.511 796.646 -150.657 106.146 -165.485 -1154.96 PRESSAVG: 2102700 667.408 49.8043 106.722 49.8043 524.307 -16.2748 121.67 -2.04491 -1306.67 GPRESSAVG: 2102700 672.348 47.8514 106.119 68.8477 533.039 -16.9942 125.016 -2.281 -1305.54 ENERGY: 2102700 6339.5385 12227.9662 5058.8894 244.7763 -114222.0356 1391.9702 2.6169 0.0000 35196.8626 -53759.4154 308.3730 -88956.2781 -53572.3178 306.9795 -12382.0857 43.3209 452962.5468 -38.3200 -33.3856 SMD 2102800 -17.1028 -3.2369 -15.8642 0 -0 74.4037 PRESSURE: 2102800 -11522.5 -431.397 203.093 -431.397 -12317.8 82.7487 214.856 91.4486 -13480.8 GPRESSURE: 2102800 716.434 -367.892 -9.88677 -296.648 365.537 -163.491 265.283 26.7225 -1195.64 PRESSAVG: 2102800 666.263 -5.68589 107.059 -5.68589 622.076 -0.0969543 117.716 11.9292 -1239.93 GPRESSAVG: 2102800 661.691 -10.7244 97.8542 -8.97881 630.123 0.581739 130.42 18.3639 -1236.39 ENERGY: 2102800 6478.1912 12187.3574 5027.8034 240.1091 -114033.4555 1311.0265 2.7403 0.0000 35000.1078 -53786.1198 306.6492 -88786.2276 -53606.7778 307.5717 -12440.3729 -37.8902 453940.5864 16.1373 18.4734 SMD 2102900 -16.8107 -2.76671 -15.9407 0 -0 100.652 PRESSURE: 2102900 -11888.3 195.679 134.374 195.679 -11682 -123.693 150.579 -117.536 -13285.6 GPRESSURE: 2102900 333.667 93.4251 222.68 200.507 557.817 43.0329 -26.2949 -125.562 -1225.47 PRESSAVG: 2102900 636.599 -40.0348 124.041 -40.0348 620.626 -17.0141 134.915 -9.30882 -1182.88 GPRESSAVG: 2102900 629.137 -24.1626 122.65 -48.1003 609.562 -17.9221 131.636 -11.0113 -1182.65 ENERGY: 2102900 6411.6283 12150.8362 5016.8707 251.1635 -113839.9659 1261.3983 1.9188 0.0000 35017.1007 -53729.0493 306.7981 -88746.1501 -53544.6403 307.7897 -12285.3207 -111.3288 454965.6634 24.7824 18.6819 SMD 2103000 -16.9225 -2.94569 -15.9406 0 -0 100.268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2103000 -11936.4 128.001 -8.50497 128.001 -11702.2 -357.679 7.11237 -354.856 -13682 GPRESSURE: 2103000 582.086 95.0491 11.2666 289.543 612.397 -71.2192 -23.2006 -291.545 -1352.97 PRESSAVG: 2103000 618.161 130.636 -9.0307 130.636 707.937 -4.38153 1.57943 3.02076 -1302.59 GPRESSAVG: 2103000 627.672 123.78 -0.427051 126.396 707.158 -4.01148 -8.68606 3.79888 -1300.43 TIMING: 2103000 CPU: 19351.7, 0.0228953/step Wall: 19351.7, 0.0228953/step, 32.7911 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2103000 6432.2036 12182.1568 5030.0522 259.4163 -114053.8565 1308.0721 1.2824 0.0000 35123.5180 -53717.1552 307.7304 -88840.6731 -53533.3345 307.4199 -12440.1751 -52.8287 454956.4654 7.8361 11.4652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2103000 WRITING COORDINATES TO DCD FILE AT STEP 2103000 WRITING COORDINATES TO RESTART FILE AT STEP 2103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2103000 FINISHED WRITING RESTART VELOCITIES SMD 2103100 -16.9063 -3.51762 -15.8756 0 -0 77.3319 PRESSURE: 2103100 -10939.1 189.208 -195.024 189.208 -11766.8 -275.085 -190.708 -270.229 -13584.1 GPRESSURE: 2103100 1131.03 363.997 -169.635 210.391 764.644 -354.581 -229.394 -157.643 -1287.59 PRESSAVG: 2103100 628.32 -64.662 -2.87397 -64.662 617.618 -120.056 4.99468 -110.448 -1342.86 GPRESSAVG: 2103100 616.526 -62.2075 -2.44115 -51.1077 618.529 -117.927 8.24009 -109.147 -1339.78 ENERGY: 2103100 6484.1818 12368.9604 5017.9774 243.1513 -114261.6858 1408.5331 0.7345 0.0000 35060.6474 -53677.5000 307.1796 -88738.1474 -53491.6724 308.1721 -12096.6343 202.6956 454235.5307 -32.3081 -34.9083 SMD 2103200 -17.1266 -3.80359 -15.9486 0 -0 102.349 PRESSURE: 2103200 -11700.9 68.3356 429.412 68.3356 -11722.1 114.832 441.008 115.45 -13888.8 GPRESSURE: 2103200 632.985 118.565 277.187 44.7055 453.696 21.6527 232.887 -148.498 -1437.23 PRESSAVG: 2103200 677.341 67.8625 130.098 67.8625 604.729 -11.0669 137.731 -8.76636 -1279.05 GPRESSAVG: 2103200 679.68 65.459 134.166 62.453 610.851 -10.5838 142.602 -18.9811 -1291.53 ENERGY: 2103200 6422.4190 12169.0037 5073.2928 243.6171 -113998.5189 1382.3716 1.9040 0.0000 35016.8442 -53689.0664 306.7958 -88705.9107 -53500.7554 307.4744 -12437.2597 -116.8503 454813.3802 1.0076 -0.3344 LDB: ============= START OF LOAD BALANCING ============== 19363.9 LDB: ============== END OF LOAD BALANCING =============== 19363.9 SMD 2103300 -17.4759 -4.20125 -15.5585 0 0 -33.5284 PRESSURE: 2103300 -12237.1 69.4872 224.94 69.4872 -11907.7 419.129 246.403 435.423 -14109.4 GPRESSURE: 2103300 674.983 111.116 227.207 -162.441 138.701 326.218 229.608 83.5238 -1445.76 PRESSAVG: 2103300 563.721 62.12 63.3948 62.12 599.018 -43.1362 80.8678 -35.3558 -1295.74 GPRESSAVG: 2103300 573.528 48.597 55.3332 57.004 598.752 -44.4261 74.2502 -38.2154 -1291.73 ENERGY: 2103300 6454.7002 12236.2544 5011.7608 255.6996 -113976.0699 1254.5724 3.2823 0.0000 35029.6023 -53730.1978 306.9076 -88759.8001 -53544.8623 307.3187 -12751.3836 -210.6919 454738.9782 -44.3330 -39.8161 LDB: ============= START OF LOAD BALANCING ============== 19366.2 LDB: TIME 19366.2 LOAD: AVG 1.50618 MAX 1.56146 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22179 LDB: TIME 19366.2 LOAD: AVG 1.50618 MAX 1.56146 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22179 LDB: ============== END OF LOAD BALANCING =============== 19366.2 SMD 2103400 -17.0092 -4.71673 -15.9269 0 -0 94.0956 PRESSURE: 2103400 -12451.6 238.4 -87.869 238.4 -11583.9 72.8383 -74.9175 83.0709 -13419.2 GPRESSURE: 2103400 254.439 277.766 -55.417 137.841 339.327 82.4037 218.855 199.121 -1417 PRESSAVG: 2103400 659.179 108.961 46.807 108.961 637.188 36.1463 66.0005 50.7234 -1204.82 GPRESSAVG: 2103400 658.032 112.191 46.1279 112.308 636.952 40.8138 68.6231 56.6588 -1205.94 ENERGY: 2103400 6430.6064 12298.8296 5039.9009 234.1275 -113582.8978 961.2748 1.7290 0.0000 34985.4262 -53631.0035 306.5205 -88616.4297 -53441.4973 306.9983 -12484.8855 -274.4107 455750.0504 30.5173 29.6816 SMD 2103500 -16.8258 -5.20506 -15.6511 0 0 -2.03589 PRESSURE: 2103500 -12052.6 95.5885 -42.4259 95.5885 -11482.1 31.927 -29.3167 36.2242 -13142.7 GPRESSURE: 2103500 645.427 -121.117 0.880044 77.4702 804.563 -195.65 -124.555 -23.8475 -956.204 PRESSAVG: 2103500 513.03 38.7405 4.855 38.7405 644.548 -13.0265 16.631 -6.52926 -1247.57 GPRESSAVG: 2103500 507.899 49.2689 10.394 35.6285 647.165 -17.0292 12.1584 5.30664 -1247.83 ENERGY: 2103500 6420.6624 12238.6638 5030.1628 250.2043 -114042.4820 1322.0874 1.4002 0.0000 35104.2263 -53675.0750 307.5614 -88779.3012 -53492.2008 307.5362 -12225.7812 164.5952 454591.6628 -29.9975 -30.9212 SMD 2103600 -17.1739 -5.24628 -16.1252 0 -0 162.292 PRESSURE: 2103600 -12138.7 225.127 168.878 225.127 -12214.8 54.4148 174.726 61.0721 -13725.7 GPRESSURE: 2103600 552.199 94.6885 86.0238 164.753 348.162 -108.653 173.036 101.579 -1449.12 PRESSAVG: 2103600 547.372 -11.4969 41.4228 -11.4969 620.997 -80.413 50.845 -77.4922 -1153.54 GPRESSAVG: 2103600 549.402 -12.1825 46.7097 -3.5759 619.431 -78.7061 42.371 -85.7156 -1149.15 ENERGY: 2103600 6499.2869 12147.9439 5034.1170 230.2433 -113671.2273 1130.2344 0.9835 0.0000 35043.2801 -53585.1382 307.0274 -88628.4184 -53399.4535 307.8620 -12693.0637 -182.9196 455569.5522 4.9426 6.5627 SMD 2103700 -17.6435 -5.26816 -15.665 0 -0 2.09206 PRESSURE: 2103700 -11671 -118.791 -63.6633 -118.791 -11937.4 126.521 -54.4558 131.886 -13604.2 GPRESSURE: 2103700 545.355 64.5974 -230.091 51.441 501.18 41.248 29.471 -11.2264 -1575.33 PRESSAVG: 2103700 559.782 -62.859 -39.3522 -62.859 686.323 -35.8504 -33.1726 -30.483 -1169.82 GPRESSAVG: 2103700 550.732 -64.9018 -43.7826 -63.3092 681.398 -41.8824 -22.7648 -30.6513 -1175.32 ENERGY: 2103700 6358.4977 12325.5884 4990.9298 262.2395 -113676.0789 1140.5746 0.7425 0.0000 35008.5624 -53588.9440 306.7233 -88597.5064 -53399.3214 307.3281 -12404.1909 -176.2639 455073.1596 25.4274 18.9371 SMD 2103800 -17.2498 -4.86121 -15.7719 0 -0 38.8893 PRESSURE: 2103800 -11963.4 -423.572 220.56 -423.572 -12185.7 133.823 223.118 137.857 -14309.4 GPRESSURE: 2103800 139.163 -4.11742 193.678 -155.553 203.97 41.7013 37.6928 -10.7096 -1808.92 PRESSAVG: 2103800 646.855 19.9633 32.7056 19.9633 564.125 29.7407 39.1176 38.5054 -1187.15 GPRESSAVG: 2103800 650.747 19.6315 28.7242 24.0783 565.46 32.8227 41.8223 45.1513 -1185.83 ENERGY: 2103800 6478.8464 12293.8424 5022.8710 232.8352 -113651.5912 995.3886 0.2785 0.0000 34997.1658 -53630.3635 306.6234 -88627.5293 -53442.5893 307.6285 -12819.5086 -488.5954 455619.4748 7.9427 10.1241 SMD 2103900 -16.882 -4.80026 -15.9029 0 -0 84.0478 PRESSURE: 2103900 -10989.9 -492.819 186.204 -492.819 -11980.4 244.56 189.683 260.366 -13776.7 GPRESSURE: 2103900 896.896 -207.263 167.346 -64.2089 506.048 150.309 95.101 239.215 -1430.34 PRESSAVG: 2103900 671.475 -8.49839 19.8615 -8.49839 543.948 21.092 22.8859 27.7346 -1158.12 GPRESSAVG: 2103900 680.744 0.669162 26.8873 -14.744 545.997 23.8062 13.1362 16.8164 -1155.05 ENERGY: 2103900 6419.1019 12352.2279 4988.1981 243.3725 -113948.5765 1295.7134 1.1162 0.0000 35092.1028 -53556.7436 307.4552 -88648.8465 -53364.9624 308.2692 -12249.0136 -9.1313 454386.9181 19.1009 23.8973 SMD 2104000 -17.0971 -4.31275 -16.0786 0 -0 144.738 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2104000 -11098.5 -215.592 29.2751 -215.592 -11708.1 -209.468 31.5997 -196.551 -13114 GPRESSURE: 2104000 1058.91 284.485 -110.596 141.859 667.603 -182.611 -146.135 -60.5414 -899.899 PRESSAVG: 2104000 673.789 157.36 29.3501 157.36 502.488 9.77353 32.9465 22.4194 -1198.92 GPRESSAVG: 2104000 667.32 151.311 27.0637 163.899 497.288 9.65745 36.4428 19.0393 -1207.46 TIMING: 2104000 CPU: 19374.6, 0.0229181/step Wall: 19374.6, 0.0229181/step, 32.8175 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2104000 6458.7826 12246.2297 4998.1487 247.5881 -113828.5999 1231.0696 1.3775 0.0000 35150.5677 -53494.8360 307.9674 -88645.4037 -53308.7093 308.5709 -11973.5342 275.5366 455034.9270 -7.5481 -14.2832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2104000 WRITING COORDINATES TO DCD FILE AT STEP 2104000 WRITING COORDINATES TO RESTART FILE AT STEP 2104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2104000 FINISHED WRITING RESTART VELOCITIES SMD 2104100 -17.4997 -4.08598 -15.8325 0 -0 58.8708 PRESSURE: 2104100 -11553.6 -150.992 -125.566 -150.992 -11674.2 201.916 -123.814 213.9 -12847.4 GPRESSURE: 2104100 804.746 -44.5936 7.86189 -72.9274 850.919 188.45 -173.759 259.619 -503.363 PRESSAVG: 2104100 526.034 6.74935 47.327 6.74935 552.951 -31.7256 48.7993 -17.5444 -1078.86 GPRESSAVG: 2104100 534.513 -4.16068 46.7582 -2.9779 549.495 -32.7991 45.721 -8.26512 -1073.16 ENERGY: 2104100 6374.1946 12260.6049 5044.0128 240.2043 -113956.9874 1552.4541 0.9338 0.0000 34982.6185 -53501.9644 306.4959 -88484.5828 -53312.9390 308.1027 -12025.0564 384.1005 455449.9844 0.0416 3.6174 SMD 2104200 -16.9732 -4.49606 -15.4905 0 0 -60.2668 PRESSURE: 2104200 -11682.1 24.2438 472.681 24.2438 -12128.2 419.129 488.762 432.689 -13472.9 GPRESSURE: 2104200 256.426 272.088 -42.7707 319.11 183.274 185.168 244.443 319.626 -1397.17 PRESSAVG: 2104200 682.731 46.6599 37.4465 46.6599 483.072 81.5715 49.1008 94.8004 -1130.05 GPRESSAVG: 2104200 685.508 45.3961 39.0846 45.2494 478.412 79.389 56.4338 95.8868 -1131.49 ENERGY: 2104200 6317.9111 12270.6027 4990.0299 235.1534 -113882.6167 1227.2107 1.8236 0.0000 35367.8669 -53472.0184 309.8713 -88839.8853 -53287.2815 307.9549 -12427.7531 -319.1568 456362.6590 11.9185 10.8091 SMD 2104300 -16.8041 -4.39796 -15.5809 0 0 -29.2278 PRESSURE: 2104300 -11339.2 157.299 99.7236 157.299 -11225.2 -55.5292 108.506 -42.5041 -13069.1 GPRESSURE: 2104300 764.792 234.835 -195.961 106.337 901.232 -189.658 -146.905 -131.292 -1022.65 PRESSAVG: 2104300 632.651 5.36449 108.656 5.36449 472.119 79.8431 120.837 95.0602 -1136.46 GPRESSAVG: 2104300 627.466 4.36239 91.885 12.3346 475.557 81.9268 120.719 83.9173 -1135.21 ENERGY: 2104300 6414.2479 12194.4214 5077.3569 249.2011 -113752.1325 1229.2921 0.8733 0.0000 35009.0143 -53577.7255 306.7272 -88586.7397 -53398.8654 307.9442 -11877.8236 214.4566 454607.9533 -10.5641 -10.7283 SMD 2104400 -17.3729 -4.19944 -15.9453 0 -0 97.0444 PRESSURE: 2104400 -11815.2 99.9766 206.443 99.9766 -12418.7 36.6891 215.972 40.1714 -13782.8 GPRESSURE: 2104400 528.285 37.5708 126.534 69.296 -107.653 43.8783 -72.5257 95.9091 -1511.47 PRESSAVG: 2104400 782.744 134.536 91.656 134.536 466.039 41.5277 99.9276 47.372 -1228.18 GPRESSAVG: 2104400 781.686 135.163 95.2822 127.848 465.399 43.4799 92.6529 50.6324 -1228.75 ENERGY: 2104400 6448.6892 12241.7987 4989.5573 253.8570 -113653.0557 1002.0428 0.7964 0.0000 35045.7054 -53670.6089 307.0487 -88716.3142 -53483.3979 307.5976 -12672.2408 -363.6144 455161.0866 6.8669 6.1127 SMD 2104500 -17.4267 -4.50784 -16.6127 0 -0 328.544 PRESSURE: 2104500 -11773.1 69.2103 -276.456 69.2103 -11252.9 -4.54911 -276.626 4.06916 -13221.3 GPRESSURE: 2104500 676.022 40.6182 -102.965 27.8252 642.277 -8.5645 40.3822 69.1081 -1217.48 PRESSAVG: 2104500 722.774 71.0797 119.133 71.0797 449.887 4.09134 127.391 8.41904 -1269.82 GPRESSAVG: 2104500 723.133 86.1717 132.322 65.3855 451.39 5.95142 126.228 13.0238 -1263.22 ENERGY: 2104500 6353.0368 12300.3797 5049.7033 240.3095 -113872.2216 1227.5735 0.4952 0.0000 35061.8088 -53638.9147 307.1898 -88700.7235 -53452.3441 307.9302 -12082.4287 33.6080 454758.8300 -32.3879 -29.5647 SMD 2104600 -16.9912 -4.76567 -16.1227 0 -0 157.948 PRESSURE: 2104600 -11998.8 13.9605 319.864 13.9605 -11864.5 82.204 324.59 101.124 -13058.7 GPRESSURE: 2104600 507.312 -147.648 238.717 -108.47 394.29 54.2816 345.924 191.48 -848.102 PRESSAVG: 2104600 666.861 -18.5565 24.0033 -18.5565 473.134 16.8162 23.6836 34.0736 -1088.51 GPRESSAVG: 2104600 660.584 -34.5796 19.5156 -8.74874 483.809 6.14762 34.8927 31.764 -1087.88 ENERGY: 2104600 6322.3061 12263.2900 5069.5119 226.5235 -113603.2404 1208.0848 1.8230 0.0000 34937.0382 -53574.6630 306.0966 -88511.7012 -53386.7055 307.3066 -12307.3477 17.8335 455236.2372 17.1630 18.8376 SMD 2104700 -16.7314 -4.52347 -15.516 0 0 -53.1387 PRESSURE: 2104700 -11944.3 277.744 180.999 277.744 -11920.1 289.128 188.841 294.852 -13188 GPRESSURE: 2104700 662.948 289.25 38.1535 205.223 518.731 174.189 116.474 54.6096 -992.056 PRESSAVG: 2104700 654.995 33.3386 188.375 33.3386 387.8 -111.113 195.466 -99.4099 -1150.67 GPRESSAVG: 2104700 672.184 41.588 186.267 30.7606 383.522 -113.837 194.869 -100.76 -1156.93 ENERGY: 2104700 6358.5724 12307.3129 4997.4248 253.8983 -113970.1413 1437.8620 2.6340 0.0000 35037.9481 -53574.4887 306.9807 -88612.4369 -53383.5245 307.2512 -12350.8082 63.2075 455210.5537 -35.9580 -33.7399 SMD 2104800 -16.6341 -4.88928 -15.4001 0 0 -93.7751 PRESSURE: 2104800 -11132.1 347 511.146 347 -11283.6 -260.385 519.527 -257.737 -13335.5 GPRESSURE: 2104800 1223.08 291.698 352.156 257.851 1024.64 -187.961 189.365 -208.587 -1099.78 PRESSAVG: 2104800 793.662 90.1596 113.793 90.1596 380.345 -85.5453 120.54 -78.8902 -1235.66 GPRESSAVG: 2104800 783.983 96.2987 110.434 98.66 385.67 -78.5132 115.485 -79.1993 -1232.66 ENERGY: 2104800 6380.5133 12315.3301 5063.2885 247.4959 -114249.7983 1546.9917 3.8423 0.0000 35189.6417 -53502.6947 308.3098 -88692.3364 -53314.8941 307.6332 -11917.1006 382.6448 454858.9766 -20.5493 -21.0038 SMD 2104900 -16.9322 -4.9953 -15.8182 0 -0 51.1498 PRESSURE: 2104900 -11736.4 279.504 341.171 279.504 -12943.9 321.614 348.666 320.638 -13823.7 GPRESSURE: 2104900 771.985 84.0697 300.894 0.16374 24.9812 63.4835 -18.233 20.0791 -1469.83 PRESSAVG: 2104900 761.097 172.184 96.6597 172.184 402.255 -129.245 106.403 -124.748 -1279.09 GPRESSAVG: 2104900 760.083 164.234 102.543 163.054 401.851 -132.02 106.353 -122.192 -1283.24 ENERGY: 2104900 6357.6979 12292.1924 5036.1742 260.2983 -113991.1424 1216.3344 4.1508 0.0000 35336.9393 -53487.3549 309.6003 -88824.2943 -53301.7741 309.0482 -12834.6549 -224.2886 453726.1126 -38.5792 -40.4346 SMD 2105000 -16.7584 -4.70661 -16.1038 0 -0 150.002 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2105000 -10692 118.959 111.738 118.959 -11569.3 89.9912 115.595 94.6863 -13552 GPRESSURE: 2105000 1379.08 128.549 152.594 136.834 956.49 -193.885 161.659 -7.33796 -1018.56 PRESSAVG: 2105000 795.862 149.807 126.409 149.807 413.634 -93.7347 132.484 -91.9266 -1239.16 GPRESSAVG: 2105000 784.09 161.315 119.867 147.643 415.589 -85.8995 135.32 -84.7741 -1230.67 TIMING: 2105000 CPU: 19397.5, 0.0229044/step Wall: 19397.5, 0.0229044/step, 32.7914 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2105000 6397.4326 12226.0717 5072.9376 251.4359 -113942.6250 1415.2228 2.7964 0.0000 35019.9386 -53556.7894 306.8229 -88576.7280 -53375.0819 307.8787 -11937.7571 439.0044 453199.9628 -9.8884 -10.3316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2105000 WRITING COORDINATES TO DCD FILE AT STEP 2105000 WRITING COORDINATES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART VELOCITIES SMD 2105100 -16.8016 -4.29969 -16.0889 0 -0 144.481 PRESSURE: 2105100 -11514.6 84.6258 465.818 84.6258 -11725.6 -245.834 464.466 -225.555 -13455 GPRESSURE: 2105100 356.025 93.1636 490.606 -11.0845 656.609 -288.252 405.452 -162.83 -1363.88 PRESSAVG: 2105100 719.939 233.819 98.3144 233.819 566.45 -163.179 100.604 -151.138 -1187.76 GPRESSAVG: 2105100 725.303 237.282 105.879 236.148 554.063 -166.606 94.3988 -156.171 -1194.76 ENERGY: 2105100 6369.9389 12334.0453 5118.8406 255.0319 -113880.9370 1056.9487 2.4770 0.0000 35102.2112 -53641.4433 307.5437 -88743.6545 -53446.9179 308.0538 -12231.7373 -117.0809 453385.8395 32.8764 28.2028 SMD 2105200 -17.4458 -4.4713 -16.0307 0 -0 123.924 PRESSURE: 2105200 -11166.4 426.128 104.495 426.128 -12753 -40.8375 99.5376 -26.6413 -14277.2 GPRESSURE: 2105200 609.029 229.918 380.643 294.215 -174.827 -199.573 122.458 17.0085 -1879.72 PRESSAVG: 2105200 801.467 203.992 146.256 203.992 511.479 -108.825 143.529 -91.3647 -1266.3 GPRESSAVG: 2105200 804.769 183.974 154.077 210.855 518.438 -107.183 138.986 -84.6619 -1262.81 ENERGY: 2105200 6403.4940 12209.8088 5054.3253 242.6158 -113647.4856 982.1081 1.4444 0.0000 35143.9061 -53609.7831 307.9090 -88753.6892 -53417.3689 308.2233 -12732.1993 -481.8400 454766.3681 15.5480 20.1321 SMD 2105300 -17.6635 -3.9263 -16.1534 0 -0 166.181 PRESSURE: 2105300 -10942.4 266.94 -161.218 266.94 -11734.5 -224.726 -146.449 -217.054 -13375.2 GPRESSURE: 2105300 1125.13 88.4473 -3.38187 -7.98722 701.057 -210.754 -33.2242 -276.286 -834.582 PRESSAVG: 2105300 751.79 164.512 117.286 164.512 435.048 -106.002 117.421 -94.6134 -1203.54 GPRESSAVG: 2105300 762.737 170.145 113.559 158.481 435.818 -102.805 124.31 -100.348 -1197.37 ENERGY: 2105300 6314.0979 12269.3486 5069.7346 238.2096 -114085.9933 1407.7906 0.9512 0.0000 35057.3928 -53728.4681 307.1511 -88785.8609 -53542.2972 307.9339 -12017.3627 330.5337 454649.4796 -5.5656 0.3945 SMD 2105400 -17.0932 -4.10271 -15.8486 0 -0 59.9557 PRESSURE: 2105400 -12644.6 711.018 65.6823 711.018 -12324.7 -179.766 63.9329 -156.755 -14346.4 GPRESSURE: 2105400 -140.468 330.095 -98.107 371.693 -60.3783 -94.5697 206.908 -114.634 -1901.01 PRESSAVG: 2105400 750.652 226.031 129.246 226.031 447.436 -90.9642 128.601 -69.9615 -1105.85 GPRESSAVG: 2105400 748.868 228.454 116.507 228.427 450.399 -95.5349 124.114 -68.6788 -1116.68 ENERGY: 2105400 6394.4196 12345.9941 5081.1495 247.8949 -113856.9315 975.7995 1.0717 0.0000 35154.4113 -53656.1910 308.0011 -88810.6022 -53473.6219 308.3694 -13105.2218 -700.6189 455134.3579 30.7458 27.5303 SMD 2105500 -16.6243 -4.45522 -16.0586 0 -0 132.552 PRESSURE: 2105500 -12171.2 270.43 365.682 270.43 -11697.2 -528.817 366.071 -512.912 -13871.8 GPRESSURE: 2105500 372.802 15.7316 140.5 -55.61 976.228 -305.403 370.294 -371.62 -1530.23 PRESSAVG: 2105500 608.708 205.73 90.8246 205.73 439.338 -44.0256 90.1455 -21.3534 -1111.19 GPRESSAVG: 2105500 606.511 202.813 104.009 211.527 440.444 -45.0629 88.9937 -21.2621 -1110.18 ENERGY: 2105500 6463.5115 12175.2964 5069.9229 256.5466 -113769.7055 1181.3353 0.6828 0.0000 35066.5133 -53555.8966 307.2310 -88622.4099 -53373.3124 308.2220 -12580.0418 -60.3989 455430.4065 -21.0463 -21.0732 SMD 2105600 -17.0464 -4.97571 -15.9921 0 -0 109.116 PRESSURE: 2105600 -11524.4 161.976 709.793 161.976 -11793.6 -243.94 705.354 -227.991 -13227.1 GPRESSURE: 2105600 904.004 -164.851 496.413 37.71 507.785 -135.077 494.121 -200.998 -1212.2 PRESSAVG: 2105600 656.722 181.55 150.418 181.55 476.774 -110.697 148.167 -95.8003 -1081.95 GPRESSAVG: 2105600 657.089 184.92 144.667 185.548 465.014 -104.121 142.54 -101.516 -1077.36 ENERGY: 2105600 6372.3923 12287.3344 5087.6024 255.0680 -113814.6128 1055.3726 0.6467 0.0000 35193.6102 -53562.5862 308.3445 -88756.1963 -53375.1803 307.4726 -12181.7165 66.5308 454919.4012 17.1837 14.9155 SMD 2105700 -17.4698 -4.68029 -15.8677 0 -0 65.5576 PRESSURE: 2105700 -11897 127.06 606.159 127.06 -12213.4 54.2998 607.281 63.7975 -12851.1 GPRESSURE: 2105700 530.839 25.5621 225.298 -6.99566 377.94 5.12372 228.72 45.7655 -729.194 PRESSAVG: 2105700 596.148 196.741 124.812 196.741 371.534 -94.5108 122.801 -80.2066 -1047.41 GPRESSAVG: 2105700 594.949 194.707 125.624 183.988 374.806 -100.237 142.143 -70.978 -1056.95 ENERGY: 2105700 6403.6878 12317.9278 5066.7924 242.6987 -113843.8313 1251.6364 0.3588 0.0000 34978.4492 -53582.2802 306.4594 -88560.7294 -53402.0578 307.7137 -12320.4887 59.8615 454730.5043 -26.5762 -29.0654 SMD 2105800 -17.1127 -4.2708 -15.8575 0 -0 61.6529 PRESSURE: 2105800 -11670 314.747 320.05 314.747 -12198.2 -160.586 322.391 -140.871 -13389.9 GPRESSURE: 2105800 569.712 155.523 316.113 375.706 120.967 -280.145 97.5266 -182.561 -1376.52 PRESSAVG: 2105800 708.665 128.332 172.266 128.332 456.496 -97.0876 175.582 -83.5594 -1150.64 GPRESSAVG: 2105800 707.021 123.71 170.981 128.129 454.681 -96.0006 166.214 -92.3983 -1147.49 ENERGY: 2105800 6345.2658 12270.3862 5069.6308 225.6416 -113646.2779 1110.6182 1.2027 0.0000 35063.9972 -53559.5352 307.2089 -88623.5325 -53370.4374 307.9477 -12419.3769 -228.6131 455289.6866 4.8407 4.7379 SMD 2105900 -17.3243 -3.99008 -15.9751 0 -0 102.185 PRESSURE: 2105900 -10777.5 196.22 380.036 196.22 -12010.3 -149.999 391.062 -126.314 -12947.9 GPRESSURE: 2105900 1176.93 77.6348 226.92 60.3873 177.358 -79.2881 375.958 -69.2322 -941.175 PRESSAVG: 2105900 743.474 201.448 152.115 201.448 246.385 -12.3446 160.266 7.78337 -1040.92 GPRESSAVG: 2105900 745.641 207.466 158.656 197.088 251.939 -16.5954 162.157 7.22325 -1041.31 ENERGY: 2105900 6374.6820 12265.8855 5074.4147 249.2378 -113944.2241 1398.3501 3.3383 0.0000 35069.2016 -53509.1141 307.2545 -88578.3157 -53327.6719 307.2958 -11911.9388 137.7035 455185.9570 -17.0188 -14.5781 SMD 2106000 -17.5433 -3.99445 -16.1329 0 -0 156.637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2106000 WRITING COORDINATES TO RESTART FILE AT STEP 2106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2106000 -12237.3 439.955 117.352 439.955 -11464.3 -139.734 124.541 -120.251 -13390.4 GPRESSURE: 2106000 101.23 169.541 221.607 292.223 608.287 -241.724 118.416 -40.1381 -1095.86 PRESSAVG: 2106000 762.634 213.447 159.999 213.447 503.021 -1.42092 168.554 20.7506 -1221.04 GPRESSAVG: 2106000 762.011 205.252 157.541 218.89 499.294 -4.13004 170.125 21.7697 -1210.37 TIMING: 2106000 CPU: 19420.4, 0.0229225/step Wall: 19420.4, 0.0229225/step, 32.811 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2106000 6440.2016 12251.3237 5003.1174 252.0782 -113787.3041 1155.3299 1.1591 0.0000 35090.7592 -53593.3350 307.4434 -88684.0942 -53409.6206 307.7786 -12364.0096 -128.7816 455437.3262 14.8722 16.9797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2106000 SMD 2106100 -17.8239 -4.5708 -15.8759 0 -0 67.018 PRESSURE: 2106100 -11486.5 156.669 -127.245 156.669 -12071.8 156.023 -114.498 173.642 -13391.6 GPRESSURE: 2106100 620.854 12.9672 -38.0053 103.436 375.52 234.243 81.1655 197.975 -1230.97 PRESSAVG: 2106100 745.872 180.09 140.318 180.09 498.004 57.1307 148.213 73.98 -1255.27 GPRESSAVG: 2106100 750.8 180.647 131.359 179.382 506.948 49.2386 142.555 79.5152 -1264.51 ENERGY: 2106100 6335.6412 12301.7358 5070.5478 237.0268 -113795.9499 1305.2723 1.1592 0.0000 34911.0219 -53633.5450 305.8687 -88544.5669 -53446.2862 307.5092 -12316.6217 -78.2001 455466.1645 -3.7977 -2.2530 SMD 2106200 -16.9939 -4.37748 -15.5451 0 0 -48.2415 PRESSURE: 2106200 -11045.6 359.815 -61.9127 359.815 -12172.2 30.9553 -47.9565 45.5646 -13205.6 GPRESSURE: 2106200 985.081 277.473 95.9489 405.079 140.86 -23.96 296.624 20.9008 -1111.69 PRESSAVG: 2106200 740.763 202.222 117.747 202.222 511.031 -36.6151 128.033 -18.9587 -1186.67 GPRESSAVG: 2106200 737.793 214.808 117.87 198.313 507.083 -26.0224 132.601 -31.2623 -1191.78 ENERGY: 2106200 6346.9398 12286.0413 5028.5023 237.2421 -113914.3811 1249.4959 1.3103 0.0000 35204.0272 -53560.8223 308.4358 -88764.8495 -53378.1129 307.3782 -12141.0960 4.7507 455012.3701 21.7073 17.6985 SMD 2106300 -16.4721 -4.22205 -15.4932 0 0 -66.6372 PRESSURE: 2106300 -11313.4 301.79 -41.3294 301.79 -11893.5 -176.49 -23.8647 -164.443 -13288.1 GPRESSURE: 2106300 961.37 209.409 -107.217 325.538 469.186 -230.907 121.616 -262.441 -1328.06 PRESSAVG: 2106300 753.918 175.396 111.061 175.396 513.84 49.6714 127.306 64.1181 -1223.67 GPRESSAVG: 2106300 745.984 157.912 123.832 183.486 509.054 54.9674 129.709 71.2197 -1212.97 ENERGY: 2106300 6307.0145 12385.4503 5053.4152 256.8195 -113885.1904 1221.0610 1.9245 0.0000 35151.4939 -53508.0114 307.9755 -88659.5054 -53316.1045 307.7328 -12164.9554 34.1658 455099.7799 14.6954 14.0225 SMD 2106400 -16.1564 -4.38332 -15.0692 0 0 -214.262 PRESSURE: 2106400 -11204.1 63.6826 303.667 63.6826 -11650.5 359.57 317.479 374.429 -12409.1 GPRESSURE: 2106400 1135.69 193.919 208.165 -42.2223 923.995 3.64881 350.51 128.431 -573.677 PRESSAVG: 2106400 589.759 139.503 151.927 139.503 507.411 -5.86371 167.919 7.5466 -1135.17 GPRESSAVG: 2106400 597.459 146.075 140.642 127.26 510.529 -10.511 167.254 -1.72577 -1141.62 ENERGY: 2106400 6366.5453 12282.3585 5001.9195 227.1623 -114032.4711 1417.7719 1.8205 0.0000 35177.3546 -53557.5385 308.2021 -88734.8931 -53373.0087 308.1877 -11754.5525 495.3344 454646.1143 -12.6667 -11.2115 SMD 2106500 -16.014 -4.67126 -14.9998 0 0 -238.73 PRESSURE: 2106500 -12155.8 93.6784 120.309 93.6784 -12174.9 158.576 134.987 172.225 -13088.5 GPRESSURE: 2106500 389.246 27.78 12.2527 69.28 242.117 29.687 50.7676 5.00624 -1093.23 PRESSAVG: 2106500 586.851 159.46 133.792 159.46 553.011 3.04052 149.919 16.8075 -1149.47 GPRESSAVG: 2106500 587.687 162.734 143.008 172.161 554.576 6.55196 144.976 27.0884 -1146.36 ENERGY: 2106500 6373.3444 12336.2300 5021.3037 251.4431 -113989.0708 1208.5035 1.4818 0.0000 35133.6720 -53663.0922 307.8194 -88796.7642 -53473.0437 308.1596 -12473.0406 -153.9546 455222.3806 -3.2008 -1.3663 SMD 2106600 -16.192 -4.47897 -15.691 0 -0 1.04647 PRESSURE: 2106600 -11664.3 245.124 263.505 245.124 -11773.1 51.5138 269.361 63.8917 -12699.8 GPRESSURE: 2106600 891.877 -17.1835 189.02 14.2206 561.891 -10.6115 3.87952 163.462 -459.094 PRESSAVG: 2106600 592.473 169.23 90.09 169.23 549.056 -27.9574 101.88 -14.9411 -1117.65 GPRESSAVG: 2106600 594.119 167.803 88.3483 165.814 542.428 -28.1528 106.607 -7.9035 -1115.06 ENERGY: 2106600 6455.8241 12177.4228 5004.0784 255.8796 -114267.3899 1479.6424 0.6386 0.0000 35307.5360 -53586.3680 309.3427 -88893.9041 -53397.9438 308.6202 -12045.7542 331.5582 454869.0656 7.9586 7.1638 SMD 2106700 -16.6228 -4.33172 -15.8939 0 -0 71.1975 PRESSURE: 2106700 -11249.8 263.385 286.571 263.385 -11580.6 -100.255 291.396 -93.0514 -13030.3 GPRESSURE: 2106700 859.402 69.4977 37.4659 -42.921 842.273 -46.3844 66.805 -70.8507 -976.916 PRESSAVG: 2106700 610.543 126.231 35.3514 126.231 604.218 33.4535 41.9626 45.6164 -1207.82 GPRESSAVG: 2106700 605.841 139.428 23.3197 125.161 616.319 33.2322 42.9447 40.6871 -1214.83 ENERGY: 2106700 6386.0075 12267.4194 5072.0234 256.2173 -114252.8305 1429.4050 1.0287 0.0000 35326.4159 -53514.3133 309.5081 -88840.7292 -53325.0403 308.5020 -11953.5610 241.5867 454308.0229 2.3139 2.4431 SMD 2106800 -16.8154 -4.10026 -15.9364 0 -0 85.6047 PRESSURE: 2106800 -11296.2 195.401 448.847 195.401 -12186.3 -0.712313 447.487 13.0726 -13965.7 GPRESSURE: 2106800 862.762 -104.958 451.568 59.2598 261.849 -165.71 294.213 -25.6222 -1799.21 PRESSAVG: 2106800 714.181 99.4126 80.8165 99.4126 542.109 96.188 83.3436 108.41 -1249.01 GPRESSAVG: 2106800 711.865 90.3306 90.3523 105.593 535.947 95.2804 71.0847 101.288 -1245.37 ENERGY: 2106800 6377.6954 12300.6070 5025.2639 271.8068 -114015.0668 1306.4898 0.8778 0.0000 35248.7023 -53483.6237 308.8272 -88732.3261 -53296.7763 309.6297 -12482.7497 -224.8651 454951.6818 2.4261 0.8134 SMD 2106900 -16.8755 -3.91051 -16.4336 0 -0 257.985 PRESSURE: 2106900 -11813.1 392.374 245.62 392.374 -12142.2 105.028 246.999 119.75 -13370.4 GPRESSURE: 2106900 463.772 152.634 176.339 100.141 327.309 36.2228 86.433 178.004 -1206.7 PRESSAVG: 2106900 605.243 251.16 117.28 251.16 531.486 63.5079 116.267 74.9136 -1135.47 GPRESSAVG: 2106900 610.554 250.983 123.224 240.991 530.589 53.8627 116.787 80.6996 -1130.87 ENERGY: 2106900 6384.7147 12294.2538 5028.5271 259.0460 -113844.5568 1173.2330 0.8946 0.0000 35231.6729 -53472.2147 308.6780 -88703.8876 -53289.8073 308.9379 -12441.8973 -138.5408 454642.8298 0.4208 3.4235 SMD 2107000 -16.8901 -4.37782 -16.152 0 -0 159.784 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2107000 -11705.7 -90.4947 185.36 -90.4947 -12292.3 265.917 189.507 282.727 -13268.9 GPRESSURE: 2107000 497.609 -129.281 212.226 -186.268 -132.897 161.275 153.561 324.561 -1215.6 PRESSAVG: 2107000 672.896 49.5011 -13.8932 49.5011 464.696 -71.5753 -12.0023 -54.0313 -1178.48 GPRESSAVG: 2107000 673.206 53.6559 -14.3249 61.302 463.725 -67.1474 2.11584 -51.8936 -1185.41 TIMING: 2107000 CPU: 19443.5, 0.0230414/step Wall: 19443.5, 0.0230414/step, 32.9748 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2107000 6419.3859 12312.7660 5020.3969 260.3785 -113968.2021 1387.6236 1.3918 0.0000 35019.1037 -53547.1558 306.8156 -88566.2595 -53363.7792 308.2949 -12422.2894 -283.6276 454874.9729 -13.6293 -16.1591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2107000 WRITING COORDINATES TO DCD FILE AT STEP 2107000 WRITING COORDINATES TO RESTART FILE AT STEP 2107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2107000 FINISHED WRITING RESTART VELOCITIES SMD 2107100 -16.5982 -4.60533 -15.8573 0 -0 57.0598 PRESSURE: 2107100 -10759.3 77.0165 31.8859 77.0165 -11319.8 -14.8179 44.5699 8.62208 -12910.5 GPRESSURE: 2107100 1205.05 54.3948 62.8742 -97.5324 1003.68 246.036 8.82461 -13.097 -852.987 PRESSAVG: 2107100 706.837 98.4166 -17.5097 98.4166 613.858 -19.562 -7.94042 -0.640955 -1293.33 GPRESSAVG: 2107100 711.294 94.0023 -24.3171 82.6985 603.565 -9.74664 -6.1424 -7.44751 -1290.84 ENERGY: 2107100 6327.9317 12264.3543 5029.6770 263.9688 -114164.1787 1635.3507 2.3556 0.0000 35158.2795 -53482.2612 308.0350 -88640.5407 -53297.4489 308.8008 -11663.2000 451.9161 455265.6260 9.1229 8.0073 SMD 2107200 -16.6142 -4.5391 -15.986 0 -0 101.425 PRESSURE: 2107200 -11919.6 178.946 -209.486 178.946 -12427.3 17.6057 -199.296 32.3592 -13352 GPRESSURE: 2107200 546.966 205.414 -89.347 90.1778 355.99 34.9821 -34.1005 -38.4023 -1195.83 PRESSAVG: 2107200 735.964 158.464 55.9071 158.464 473.838 -22.4458 68.1224 -1.91905 -1258.3 GPRESSAVG: 2107200 731.938 164.491 58.4625 161.709 490.983 -27.7579 66.1418 -1.37576 -1254.85 ENERGY: 2107200 6465.3036 12287.1608 5024.2556 255.7620 -113897.8031 1232.1780 1.0475 0.0000 35219.9940 -53412.1016 308.5757 -88632.0956 -53225.1055 308.5504 -12566.3246 -97.6254 455389.3551 -16.1670 -10.6418 LDB: ============= START OF LOAD BALANCING ============== 19456.2 LDB: ============== END OF LOAD BALANCING =============== 19456.2 SMD 2107300 -16.5189 -4.45914 -16.17 0 -0 165.008 PRESSURE: 2107300 -12561.5 473.303 -265.369 473.303 -12169.8 447.672 -258.328 466.621 -13229.2 GPRESSURE: 2107300 337.493 202.255 -239.593 322.924 432.548 395.925 -178.423 436.465 -899.59 PRESSAVG: 2107300 688.355 100.415 -2.42911 100.415 486.707 61.4903 4.94613 77.4699 -1157.04 GPRESSAVG: 2107300 684.598 97.7917 -3.48299 108.06 479.302 59.7854 4.19737 87.2627 -1151.75 ENERGY: 2107300 6438.4122 12347.5374 5016.6215 244.5215 -113837.3769 1267.1586 1.5586 0.0000 35176.5008 -53345.0663 308.1946 -88521.5672 -53158.6878 308.6927 -12653.4790 -43.1833 454532.3338 6.0078 4.0511 LDB: ============= START OF LOAD BALANCING ============== 19458.5 LDB: TIME 19458.5 LOAD: AVG 1.50228 MAX 1.55907 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21898 LDB: TIME 19458.5 LOAD: AVG 1.50228 MAX 1.55907 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21898 LDB: ============== END OF LOAD BALANCING =============== 19458.5 SMD 2107400 -16.8673 -4.14387 -16.2793 0 -0 202.62 PRESSURE: 2107400 -11800.7 515.335 -42.7826 515.335 -12220.2 276.816 -37.833 302.994 -13253.2 GPRESSURE: 2107400 740.15 384.682 36.5157 343.179 204.891 207.592 158.128 26.8512 -1209.52 PRESSAVG: 2107400 605.207 106.308 97.3733 106.308 491.027 55.973 104.771 77.7738 -1110.71 GPRESSAVG: 2107400 598.969 110.397 94.8556 97.9456 493.576 55.1469 112.518 65.9146 -1115.1 ENERGY: 2107400 6384.9575 12279.1985 5004.5524 234.4826 -113804.6142 1316.3624 1.9446 0.0000 35225.5583 -53357.5579 308.6244 -88583.1162 -53169.9405 308.4446 -12424.7142 -88.1592 455278.4105 -4.8267 -7.5171 SMD 2107500 -17.4451 -3.61828 -16.0745 0 -0 131.139 PRESSURE: 2107500 -11726.5 458.933 -164.079 458.933 -11073.4 4.41934 -135.772 9.33373 -12662.4 GPRESSURE: 2107500 955.254 328.586 -161.853 292.37 1031.39 124.542 -164.536 126.227 -989.7 PRESSAVG: 2107500 621.415 97.8336 110.191 97.8336 502.961 100.071 120.016 118.931 -1211.95 GPRESSAVG: 2107500 619.641 88.4048 106.715 107.036 505.945 101.321 115.393 104.783 -1215.46 ENERGY: 2107500 6385.8941 12298.5726 5046.1378 266.1547 -114056.4864 1401.1099 1.7057 0.0000 35367.0326 -53289.8790 309.8639 -88656.9116 -53103.9714 308.6393 -11820.7921 332.3141 454862.8998 -29.1908 -29.9581 SMD 2107600 -17.0554 -3.9858 -15.5351 0 0 -56.6073 PRESSURE: 2107600 -12152.6 469.555 74.5327 469.555 -11629.5 584.936 81.3284 606.184 -12968.8 GPRESSURE: 2107600 246.62 297.594 28.6889 287.951 524.026 381.379 84.8901 396.177 -1139.28 PRESSAVG: 2107600 626.297 199.838 42.0999 199.838 549.715 40.636 56.3672 53.7383 -1124.19 GPRESSAVG: 2107600 633.608 200.528 53.0828 192.239 542.223 33.1471 51.2654 74.3342 -1124.73 ENERGY: 2107600 6459.7703 12371.7134 4994.3248 237.4784 -113871.5177 1350.2618 2.3515 0.0000 35142.7453 -53312.8721 307.8989 -88455.6174 -53129.7720 309.5407 -12250.2878 -122.8769 455159.2170 17.2756 17.0344 SMD 2107700 -17.4924 -4.58311 -15.1811 0 0 -179.923 PRESSURE: 2107700 -11320 562.395 -345.31 562.395 -11408.6 13.224 -326.563 38.8198 -13168.3 GPRESSURE: 2107700 822.951 249.688 -379.345 314.012 888.925 -55.6913 -231.232 -111.48 -880.33 PRESSAVG: 2107700 627.45 205.023 -48.3275 205.023 553.072 27.842 -37.9908 52.3495 -1154.69 GPRESSAVG: 2107700 634.178 206.15 -47.8144 206.992 555.834 27.2753 -34.8026 50.1232 -1150.66 ENERGY: 2107700 6535.2794 12285.1008 5000.8319 232.3128 -114080.5157 1476.4664 2.9378 0.0000 35272.8641 -53274.7224 309.0389 -88547.5865 -53098.2779 309.4745 -11965.6329 277.1818 454150.4813 8.6115 13.1162 SMD 2107800 -16.9023 -4.97783 -15.8521 0 -0 52.85 PRESSURE: 2107800 -11391.4 319.165 -8.15989 319.165 -12015.4 647.231 3.56772 657.892 -13389.1 GPRESSURE: 2107800 687.451 271.482 -11.6522 165.464 311.394 253.906 154.029 151.134 -1256.06 PRESSAVG: 2107800 656.622 152.212 -109.607 152.212 614.276 32.1187 -94.1649 51.5727 -1175.95 GPRESSAVG: 2107800 640.741 147.612 -118.623 152.131 622.149 36.572 -96.6804 63.6002 -1170.95 ENERGY: 2107800 6383.1359 12337.7818 5023.7663 239.1745 -113608.4016 1092.5640 0.9908 0.0000 35245.7442 -53285.2440 308.8013 -88530.9882 -53097.0363 309.4521 -12265.3072 -85.7399 455009.0889 31.6496 30.6468 SMD 2107900 -16.6541 -4.97002 -16.5084 0 -0 280.5 PRESSURE: 2107900 -11567.6 -127.606 147.532 -127.606 -10714.7 291.694 152.195 296.712 -13342.8 GPRESSURE: 2107900 1066.44 -255.79 213.258 -161.387 1495.41 34.838 174.634 -76.7189 -1098.63 PRESSAVG: 2107900 647.646 111.544 62.3367 111.544 588.343 104.41 70.7919 109.948 -1193.74 GPRESSAVG: 2107900 651.38 113.567 69.2215 114.923 591.874 110.266 74.0231 85.0577 -1197.24 ENERGY: 2107900 6414.8472 12230.8352 4947.6287 230.1971 -114257.2618 1554.5021 0.7718 0.0000 35536.5877 -53341.8921 311.3495 -88878.4798 -53152.0831 309.4692 -11875.0547 487.7379 453574.8821 14.0822 15.3380 SMD 2108000 -17.0103 -4.61676 -15.9508 0 -0 86.4358 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2108000 -11397.7 150.306 458.865 150.306 -11373.8 288.303 463.809 291.489 -13425.3 GPRESSURE: 2108000 935.548 51.4424 203.769 19.4969 847.918 27.1336 184.757 -8.24543 -879.324 PRESSAVG: 2108000 770.367 170.272 67.1548 170.272 589.793 35.0556 71.4724 39.7057 -1390.23 GPRESSAVG: 2108000 773.791 166.264 65.3338 159.346 575.204 40.1594 59.0902 40.7513 -1391.7 TIMING: 2108000 CPU: 19467.1, 0.0236111/step Wall: 19467.1, 0.0236111/step, 33.7835 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2108000 6401.1892 12224.8944 5038.0224 255.9230 -114004.4385 1581.7341 0.8521 0.0000 35154.6636 -53347.1597 308.0033 -88501.8234 -53160.6152 308.8541 -12065.6247 301.3807 454516.2524 -10.0226 -14.2344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2108000 WRITING COORDINATES TO DCD FILE AT STEP 2108000 WRITING COORDINATES TO RESTART FILE AT STEP 2108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2108000 FINISHED WRITING RESTART VELOCITIES SMD 2108100 -16.9014 -4.06431 -15.1778 0 0 -182.463 PRESSURE: 2108100 -11584.7 169.715 208.557 169.715 -11728.3 243.369 219.091 250.719 -13949.2 GPRESSURE: 2108100 500.928 258.879 15.4657 164.547 366.52 -116.245 -77.8219 -64.156 -1387.29 PRESSAVG: 2108100 514.783 83.4063 103.638 83.4063 602.807 19.526 110.314 29.6314 -1212.44 GPRESSAVG: 2108100 520.063 95.0988 100.655 92.3736 605.425 18.4955 119.518 39.091 -1210.07 ENERGY: 2108100 6454.9347 12456.8371 5009.7146 251.2704 -113864.3156 1319.6240 1.2317 0.0000 35108.9799 -53261.7233 307.6030 -88370.7032 -53080.4709 308.9898 -12420.7455 -173.2803 455421.4945 -31.6155 -28.1932 SMD 2108200 -16.6739 -3.54009 -14.9375 0 0 -266.279 PRESSURE: 2108200 -11562.1 359.488 573.052 359.488 -12416.2 431.031 577.533 437.994 -13917 GPRESSURE: 2108200 571.352 437.6 80.409 247.664 51.5728 170.747 154.954 234.615 -1776.51 PRESSAVG: 2108200 635.781 54.1355 41.4846 54.1355 592.659 93.9567 50.4676 96.2852 -1217.67 GPRESSAVG: 2108200 626.638 52.1132 45.1007 53.6605 593.013 85.5329 49.5429 104.177 -1226.37 ENERGY: 2108200 6391.1525 12316.3806 5061.3183 246.9343 -113642.4421 1156.1594 0.8038 0.0000 35125.5906 -53344.1026 307.7486 -88469.6932 -53155.2354 309.3177 -12631.7660 -384.5281 455817.0733 3.5886 -2.2392 SMD 2108300 -16.6461 -2.77001 -14.9832 0 0 -250.749 PRESSURE: 2108300 -11364.9 488.928 -13.7194 488.928 -11091 105.586 -1.01904 113.428 -13206.4 GPRESSURE: 2108300 905.768 390.73 -97.1542 381.433 1104.59 122.343 -153.317 243.302 -957.06 PRESSAVG: 2108300 542.18 189.766 89.2955 189.766 604.794 36.1809 97.5099 46.2652 -1209.48 GPRESSAVG: 2108300 556.881 182.025 89.71 190.367 605.075 40.3686 101.291 44.0472 -1212.66 ENERGY: 2108300 6479.3031 12336.8672 5036.5499 275.7992 -113684.4529 1290.9962 0.9414 0.0000 35062.5451 -53201.4509 307.1962 -88263.9960 -53017.6231 308.7120 -11887.4402 351.1005 455184.3740 -20.8344 -16.9018 SMD 2108400 -16.7017 -2.88697 -15.6731 0 0 -11.4363 PRESSURE: 2108400 -11644 -53.6697 144.515 -53.6697 -10999 6.64382 152.549 23.9066 -12786.2 GPRESSURE: 2108400 852.869 -22.9091 323.113 60.7143 902.595 159.892 -25.6171 354.757 -839.212 PRESSAVG: 2108400 573.046 105.983 86.5315 105.983 633.639 98.3935 102.628 108.428 -1179.26 GPRESSAVG: 2108400 557.696 106.052 85.0871 108.774 635.81 98.64 88.6621 113.715 -1165.85 ENERGY: 2108400 6443.6120 12326.9655 5062.5590 258.6612 -114230.3979 1587.7098 1.2515 0.0000 35453.5478 -53096.0912 310.6219 -88549.6390 -52904.3919 309.5500 -11809.7196 305.4172 454476.8543 9.1421 9.2168 SMD 2108500 -16.714 -2.86401 -15.1041 0 0 -209.452 PRESSURE: 2108500 -12219.7 517.991 -9.80551 517.991 -11627.2 36.415 -2.8735 52.2151 -13510.4 GPRESSURE: 2108500 380.268 364.132 243.382 370.971 320.288 128.115 220.713 4.99215 -1310.22 PRESSAVG: 2108500 599.497 156.655 28.0913 156.655 607.433 24.8544 40.6471 35.7557 -1238.32 GPRESSAVG: 2108500 612.398 162.522 28.2896 151.661 610.12 26.867 48.9622 26.6878 -1249.07 ENERGY: 2108500 6379.2265 12233.7406 5092.3428 258.3495 -113514.9539 1114.7569 0.9429 0.0000 35350.9337 -53084.6609 309.7229 -88435.5946 -52892.0669 310.2308 -12452.4285 -203.2217 455899.7636 -10.4621 -8.8512 SMD 2108600 -16.7617 -3.16417 -15.2461 0 0 -160.475 PRESSURE: 2108600 -11470.4 281.651 156.443 281.651 -10890.8 122.823 165.952 141.022 -13255.4 GPRESSURE: 2108600 1167 42.1221 75.7267 59.3794 1348.71 161.298 212.896 279.889 -936.908 PRESSAVG: 2108600 583.848 67.7946 75.1789 67.7946 576.267 46.6239 84.7028 62.1086 -1106.69 GPRESSAVG: 2108600 573.227 59.6568 67.8869 65.5953 573.614 41.1065 81.6439 58.3489 -1096.78 ENERGY: 2108600 6443.4896 12383.7209 5053.0671 250.0995 -113996.6971 1515.5861 2.2358 0.0000 35329.8144 -53018.6837 309.5379 -88348.4981 -52834.7425 310.1068 -11872.1660 526.2660 454134.0137 17.8078 16.6884 SMD 2108700 -16.8956 -3.69632 -15.5929 0 0 -40.3356 PRESSURE: 2108700 -12076.8 249.247 77.1617 249.247 -11450.6 126.601 84.3224 143.633 -13291.1 GPRESSURE: 2108700 614.478 199.793 -14.4162 161.272 606.38 49.595 -72.972 -45.1832 -1146.27 PRESSAVG: 2108700 594.498 57.231 3.35338 57.231 624.199 53.1135 12.2471 72.9081 -1260.64 GPRESSAVG: 2108700 598.936 62.4863 10.3613 64.1836 617.831 43.7545 5.2596 76.3136 -1274.57 ENERGY: 2108700 6421.4772 12330.9910 5088.8876 253.5564 -113746.1096 1154.3022 1.3749 0.0000 35290.6845 -53204.8358 309.1950 -88495.5203 -53019.1478 309.9886 -12272.8378 24.8642 453290.8562 -13.9825 -19.2688 SMD 2108800 -17.1471 -3.84259 -15.8593 0 -0 51.863 PRESSURE: 2108800 -11912.4 315.233 -44.8762 315.233 -11691.2 265.807 -44.2892 278.912 -13527.6 GPRESSURE: 2108800 769.361 159.509 25.2802 163.588 590.716 171.381 21.5743 34.1144 -1233.87 PRESSAVG: 2108800 624.363 85.0361 99.2198 85.0361 488.633 -0.632994 105.826 14.5211 -1155.4 GPRESSAVG: 2108800 629.153 92.8113 98.0153 87.0178 492.175 5.15114 116.087 11.8714 -1148.56 ENERGY: 2108800 6417.3141 12143.9885 5073.3711 264.6341 -113736.5157 1237.2862 0.7747 0.0000 35330.7828 -53268.3641 309.5463 -88599.1470 -53086.0962 309.0881 -12377.0741 42.0703 453210.3124 -14.1362 -9.0769 SMD 2108900 -17.0743 -4.51485 -15.6816 0 0 -10.1988 PRESSURE: 2108900 -11615.3 133.957 158.315 133.957 -11784.2 238.272 154.94 254.254 -13234.9 GPRESSURE: 2108900 572.654 100.096 81.3878 24.3164 398.076 -200.803 121.573 83.4082 -1144.24 PRESSAVG: 2108900 651.399 35.4664 79.5895 35.4664 627.207 6.56348 76.6255 20.7809 -1219.47 GPRESSAVG: 2108900 638.593 32.6725 75.205 30.8845 626.717 2.85776 73.0755 27.813 -1216.86 ENERGY: 2108900 6378.9830 12260.0156 5099.9113 262.5225 -113421.9911 1016.7026 0.7185 0.0000 35157.9086 -53245.2289 308.0317 -88403.1375 -53057.6288 309.4318 -12211.4808 -57.8365 454202.3553 19.7122 16.1515 SMD 2109000 -17.352 -4.66116 -15.6398 0 0 -25.0968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2109000 -11649.7 -46.5935 -88.8235 -46.5935 -11102.8 -326.408 -85.2807 -305.525 -13537.9 GPRESSURE: 2109000 555.902 84.355 -107.474 31.2909 909.147 -100.951 -54.2528 -267.414 -1404.89 PRESSAVG: 2109000 593.483 107.993 16.3097 107.993 615.436 18.2417 16.2374 36.755 -1214.61 GPRESSAVG: 2109000 602.936 106.856 20.8461 100.276 618.326 25.1719 29.953 36.2315 -1211.87 TIMING: 2109000 CPU: 19490.2, 0.0231027/step Wall: 19490.2, 0.0231027/step, 33.0497 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2109000 6373.4337 12417.2098 5078.6579 262.4078 -113642.6464 1269.3677 1.2715 0.0000 35022.8416 -53217.4564 306.8484 -88240.2980 -53029.2237 308.4878 -12096.8007 20.0544 453930.8691 -1.8962 3.1292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2109000 WRITING COORDINATES TO DCD FILE AT STEP 2109000 WRITING COORDINATES TO RESTART FILE AT STEP 2109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2109000 FINISHED WRITING RESTART VELOCITIES SMD 2109100 -17.4428 -4.81501 -15.0471 0 0 -231.32 PRESSURE: 2109100 -11181 6.62574 74.9499 6.62574 -11509.1 -224.55 87.9998 -211.104 -13297.9 GPRESSURE: 2109100 812.773 169.988 155.859 -141.405 615.212 -105.442 -73.569 -64.6159 -1123.12 PRESSAVG: 2109100 651.88 133.901 17.0106 133.901 630.145 43.3433 24.8798 62.3825 -1308.03 GPRESSAVG: 2109100 655.38 136.261 10.959 128.864 629.337 40.8525 16.7316 50.8438 -1303.88 ENERGY: 2109100 6460.9253 12219.7573 5074.8075 244.9332 -113562.3210 1149.1864 1.0396 0.0000 35152.7572 -53258.9145 307.9866 -88411.6717 -53084.1387 308.9259 -11995.9969 101.6208 454450.5519 -8.6698 -6.3868 SMD 2109200 -17.8317 -4.6201 -15.4404 0 0 -95.0363 PRESSURE: 2109200 -11828.5 148.99 197.838 148.99 -12630.1 -201.923 216.208 -185.019 -13663.8 GPRESSURE: 2109200 472.618 93.7087 119.228 105.326 211.61 -231.091 164.657 -136.214 -1483.38 PRESSAVG: 2109200 684.831 125.112 73.7066 125.112 541.569 83.6205 88.6525 96.4926 -1223.72 GPRESSAVG: 2109200 675.89 112.923 69.586 142.532 552.119 75.4049 88.28 102.605 -1229.66 ENERGY: 2109200 6399.4188 12222.2836 5038.1807 249.4966 -113450.4707 1178.3468 1.9568 0.0000 35240.7533 -53120.0341 308.7576 -88360.7875 -52927.9173 309.5272 -12707.4578 -266.3835 455704.2909 0.8917 -0.5510 SMD 2109300 -17.4349 -4.54669 -15.9352 0 -0 76.5091 PRESSURE: 2109300 -11419.5 126.201 -368.909 126.201 -11564.2 124.236 -359.813 143.559 -12907.1 GPRESSURE: 2109300 833.183 176.249 -308.303 109.993 1041 97.926 -181.547 -25.9056 -644.571 PRESSAVG: 2109300 633.054 78.1282 -38.1855 78.1282 518.502 69.0592 -23.5215 86.4735 -1173.79 GPRESSAVG: 2109300 636.7 86.7 -37.874 77.8781 513.098 82.3133 -22.9256 77.1259 -1174.39 ENERGY: 2109300 6362.8789 12250.5723 5044.4810 274.8159 -113709.5793 1454.6094 1.7453 0.0000 35171.5615 -53148.9150 308.1513 -88320.4765 -52967.8506 308.5599 -11963.5817 409.8705 455653.5936 -7.4124 -8.1959 SMD 2109400 -17.2533 -4.66665 -16.2033 0 -0 169.294 PRESSURE: 2109400 -11009.4 200.687 186.408 200.687 -11957.2 -60.1752 191.15 -43.1268 -13478.4 GPRESSURE: 2109400 1092.98 258.695 31.1896 114.98 563.363 -220.176 138.202 -236.039 -1061.65 PRESSAVG: 2109400 613.343 148.734 61.3685 148.734 489.194 -9.40015 67.7867 9.32 -1146.57 GPRESSAVG: 2109400 611.779 142.593 77.7849 138.389 487.057 -14.6776 63.8559 28.7448 -1153.1 ENERGY: 2109400 6292.4623 12190.2369 5037.8736 248.1699 -113650.0762 1388.4103 1.3646 0.0000 35238.4079 -53253.1506 308.7370 -88491.5585 -53063.9184 308.6551 -12148.3157 198.2302 455202.8998 -14.6768 -18.0884 SMD 2109500 -17.558 -4.40834 -15.9845 0 -0 92.9245 PRESSURE: 2109500 -11190.5 256.109 243.202 256.109 -12266.5 32.8405 250.517 52.9308 -13932.6 GPRESSURE: 2109500 626.567 49.0808 75.5449 115.882 114.737 -87.6388 101.55 -102.514 -1607.07 PRESSAVG: 2109500 562.858 122.575 97.2112 122.575 571.066 20.4473 102.68 37.2699 -1138.72 GPRESSAVG: 2109500 563.412 118.336 94.4882 131.308 569.593 29.8165 110.364 34.249 -1135.58 ENERGY: 2109500 6373.0332 12265.2751 4987.9217 226.8451 -113332.8741 1076.9968 1.4467 0.0000 35156.8477 -53244.5077 308.0224 -88401.3554 -53061.9901 308.6074 -12463.1944 -288.5882 456774.0032 -1.5999 -0.8568 SMD 2109600 -17.4971 -4.25371 -15.6082 0 0 -38.1557 PRESSURE: 2109600 -10948 56.0525 -23.1947 56.0525 -11537.6 -7.31308 -12.5805 11.1842 -13010.3 GPRESSURE: 2109600 1165.45 172.246 -150.628 79.5089 895.171 -6.68216 -175.698 129.743 -916.561 PRESSAVG: 2109600 608.292 182.469 192.186 182.469 549.246 33.8915 201.713 55.4881 -1085.42 GPRESSAVG: 2109600 614.15 181.222 179.031 189.589 544.092 25.5577 199.176 58.0513 -1087.5 ENERGY: 2109600 6379.3974 12284.3655 5047.2052 261.7464 -113843.6359 1389.1226 1.5920 0.0000 35256.0257 -53224.1811 308.8914 -88480.2068 -53040.5287 308.8782 -11831.9754 381.3522 455529.1973 24.0387 23.5810 SMD 2109700 -17.2282 -4.14345 -15.8679 0 -0 51.7346 PRESSURE: 2109700 -11525.5 280.143 140.919 280.143 -12151.4 109.549 152.571 127.556 -12992.4 GPRESSURE: 2109700 726.153 -96.3812 -94.7772 233.448 510.971 -139.16 -72.2561 -10.8818 -1097.25 PRESSAVG: 2109700 583.964 166.783 21.235 166.783 609.698 -19.8045 30.3771 -2.04297 -1213.99 GPRESSAVG: 2109700 583.532 165.114 21.7912 165.193 615.147 -9.70071 34.6531 -15.8751 -1209.63 ENERGY: 2109700 6404.1612 12388.6653 5044.1983 235.7438 -113407.4820 1121.0143 1.8896 0.0000 35060.5987 -53151.2107 307.1792 -88211.8094 -52971.3089 308.8854 -12223.1074 46.6262 455214.9438 -6.7749 -3.6517 SMD 2109800 -16.9093 -4.12374 -15.799 0 -0 27.4429 PRESSURE: 2109800 -12442.6 341.352 -24.1598 341.352 -12063.5 -5 -16.1882 14.1986 -13551.4 GPRESSURE: 2109800 74.8682 122.466 -174.338 204.064 373.122 -218.862 -153.871 98.6114 -1401.43 PRESSAVG: 2109800 605.909 281.248 35.5431 281.248 571.246 24.793 45.9362 42.1362 -1109.31 GPRESSAVG: 2109800 606.454 285.942 40.5915 272.64 578.649 25.9497 48.9143 50.4764 -1110.42 ENERGY: 2109800 6492.3808 12148.4643 5110.5665 244.8917 -113369.5148 1016.9366 1.3795 0.0000 35158.5291 -53196.3663 308.0372 -88354.8954 -53017.1531 309.1205 -12685.8158 -317.8134 455619.3863 22.6136 24.8932 SMD 2109900 -16.9228 -4.51833 -14.7818 0 0 -326.267 PRESSURE: 2109900 -12366.2 443.985 89.4404 443.985 -11271.8 -137.428 102.421 -113.107 -12710.9 GPRESSURE: 2109900 470.014 166.025 35.3804 266.71 1097.5 -84.2711 14.4557 -23.2295 -852.835 PRESSAVG: 2109900 493.538 127.911 -10.2567 127.911 707.139 -21.6374 0.142157 -0.92228 -1145.51 GPRESSAVG: 2109900 498.699 134.605 -4.95614 124.59 694.46 -33.2368 -1.22399 3.92255 -1148.88 ENERGY: 2109900 6400.4159 12306.1894 5058.2928 254.2520 -113731.3898 1325.0853 2.0822 0.0000 35285.0407 -53100.0315 309.1456 -88385.0722 -52915.0207 308.4917 -12116.3156 238.2254 455558.5768 18.3890 14.7610 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2110000 -17.011 -5.05488 -14.9179 0 0 -279.355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2110000 -12188.1 203.48 -296.481 203.48 -11424.8 237.571 -293.137 271.661 -12919.8 GPRESSURE: 2110000 296.904 216.507 -281.925 98.545 756.231 188.91 -164.844 -82.2593 -858.651 PRESSAVG: 2110000 353.096 66.332 30.9257 66.332 749.447 4.46154 39.7762 33.8929 -1103.65 GPRESSAVG: 2110000 343.123 58.1576 28.5313 83.0914 750.718 16.5954 34.1217 30.886 -1106 TIMING: 2110000 CPU: 19513.2, 0.0229787/step Wall: 19513.2, 0.0229787/step, 32.8659 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110000 6421.7546 12304.5619 5027.8916 246.7081 -113797.6156 1313.4719 2.9114 0.0000 35337.5156 -53142.8005 309.6053 -88480.3161 -52950.8115 309.5044 -12177.5665 64.8282 456537.4616 -0.3676 -4.0518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2110000 WRITING COORDINATES TO DCD FILE AT STEP 2110000 WRITING COORDINATES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART VELOCITIES SMD 2110100 -17.1259 -4.86135 -15.5046 0 0 -75.8639 PRESSURE: 2110100 -12019.2 43.3042 -232.68 43.3042 -11733.9 -0.354034 -235.647 28.7705 -12834.2 GPRESSURE: 2110100 265.891 32.1891 -86.607 46.1852 494.509 -198.184 -181.862 -177.723 -931.551 PRESSAVG: 2110100 462.373 106.096 89.3361 106.096 654.324 11.4361 86.6165 42.1868 -1127.5 GPRESSAVG: 2110100 453.945 118.605 98.4378 92.2617 663.082 0.43621 91.591 34.4779 -1123.06 ENERGY: 2110100 6376.8165 12375.2515 4982.4583 255.6071 -113648.6748 1259.8922 2.1419 0.0000 35271.4196 -53125.0877 309.0262 -88396.5073 -52944.6423 309.1848 -12195.7317 -57.0503 456480.9455 -3.6010 -2.0095 SMD 2110200 -17.011 -4.23426 -15.725 0 -0 0.353847 PRESSURE: 2110200 -11394.5 -41.9138 -86.1095 -41.9138 -11055.5 -178.32 -79.5191 -150.907 -13563.4 GPRESSURE: 2110200 459.095 47.4062 159.791 -85.1633 1052.29 -367.549 117.337 -40.8943 -1493.88 PRESSAVG: 2110200 432.388 165.701 6.21409 165.701 700.597 40.2837 6.02392 69.8042 -1169.61 GPRESSAVG: 2110200 433.901 160.058 13.5293 168.823 695.047 43.5282 5.44168 72.7257 -1167.4 ENERGY: 2110200 6490.8798 12286.6469 5036.8485 254.5660 -113716.0918 1273.5547 3.1466 0.0000 35241.0598 -53129.3895 308.7602 -88370.4493 -52946.1225 309.6943 -12004.4475 5.8359 455979.9583 -12.2072 -12.8168 SMD 2110300 -17.1033 -3.66802 -15.6276 0 0 -33.8276 PRESSURE: 2110300 -11430.5 112.517 -203.727 112.517 -11981.3 244.477 -196.944 269.175 -12938.3 GPRESSURE: 2110300 586.621 209.52 -103.061 160.072 367.32 1.27519 -168.051 219.634 -1070.29 PRESSAVG: 2110300 458.221 132.649 -34.6504 132.649 549.542 -21.0863 -27.3124 5.54133 -1065.61 GPRESSAVG: 2110300 465.855 136.084 -50.5191 135.037 547.068 -22.2637 -29.1663 -2.61755 -1060.08 ENERGY: 2110300 6379.1616 12356.9431 5032.4433 252.8433 -113346.1877 970.3441 3.2640 0.0000 35279.1042 -53072.0840 309.0936 -88351.1882 -52886.2465 309.3382 -12116.6903 -38.7843 455178.9870 -19.2829 -15.7171 SMD 2110400 -17.0622 -3.52645 -15.4572 0 0 -93.3939 PRESSURE: 2110400 -11775.2 -78.763 400.022 -78.763 -12065.2 -138.475 410.947 -113.031 -13624.5 GPRESSURE: 2110400 472.661 52.2842 325.499 -81.9326 252.472 -124.423 284.558 -30.5484 -1610.96 PRESSAVG: 2110400 569.009 106.485 8.88775 106.485 546.96 -43.5613 17.4004 -22.0354 -977.987 GPRESSAVG: 2110400 578.825 97.7721 -0.848933 99.0093 543.332 -36.2755 19.5663 -8.86057 -984.302 ENERGY: 2110400 6361.8847 12201.2619 5040.1984 250.8958 -113235.6108 907.4702 2.9557 0.0000 35438.2720 -53032.6721 310.4881 -88470.9440 -52837.8647 309.4534 -12488.2901 -295.2749 455191.6739 45.9942 45.9517 SMD 2110500 -17.0671 -3.12393 -15.7918 0 -0 22.5283 PRESSURE: 2110500 -10983.2 81.525 163.671 81.525 -11111.2 45.3482 178.911 56.1518 -12384.9 GPRESSURE: 2110500 1016.89 23.9451 51.7395 -67.719 1267.49 -147.314 95.3236 103.278 -334.573 PRESSAVG: 2110500 554.604 182.06 -38.2255 182.06 520.905 31.476 -25.775 54.0942 -1108.35 GPRESSAVG: 2110500 543.094 186.035 -17.2872 171.332 522.354 28.7974 -42.0393 51.9296 -1106.51 ENERGY: 2110500 6459.6935 12372.4898 4974.1792 250.0481 -113555.7962 1184.5324 1.0460 0.0000 35284.8314 -53028.9757 309.1437 -88313.8071 -52847.3555 309.7538 -11493.1089 649.9361 453946.7565 -10.9481 -13.6878 SMD 2110600 -17.2512 -3.5548 -15.8261 0 -0 34.0888 PRESSURE: 2110600 -11437.5 317.515 -229.68 317.515 -12452.9 84.7224 -224.483 90.9566 -13675.8 GPRESSURE: 2110600 1022.21 20.8954 -208.79 254.904 227.766 79.1476 63.3609 1.93552 -1311.16 PRESSAVG: 2110600 694.018 7.01055 -123.43 7.01055 534.935 25.2845 -113.542 32.8927 -1206.24 GPRESSAVG: 2110600 697.899 7.89914 -127.635 28.733 543.228 22.0836 -101.306 34.5799 -1205.64 ENERGY: 2110600 6467.7019 12303.3509 5047.9298 244.4798 -113751.3377 1238.7607 0.2295 0.0000 35386.5299 -53062.3551 310.0348 -88448.8849 -52874.9378 310.0094 -12522.0605 -20.3923 453454.2986 7.5706 11.8292 SMD 2110700 -17.0555 -4.06388 -15.8175 0 -0 30.7291 PRESSURE: 2110700 -11819.9 65.2495 148.295 65.2495 -11522.2 9.7336 153.293 11.7896 -13206.9 GPRESSURE: 2110700 676.411 170.419 -8.83928 1.98175 679.836 72.8682 109.356 39.8649 -1017.9 PRESSAVG: 2110700 615.837 125.137 30.5697 125.137 506.548 27.2451 35.558 33.0052 -1114.35 GPRESSAVG: 2110700 617.269 131.681 20.1751 118.748 506.196 23.4259 37.4397 30.4978 -1122.88 ENERGY: 2110700 6455.2210 12308.1594 5021.3490 245.0478 -113265.5698 918.7288 0.5317 0.0000 35258.2754 -53058.2568 308.9111 -88316.5321 -52872.9590 310.4985 -12183.0051 112.7814 453692.2820 2.6780 0.1964 SMD 2110800 -16.8467 -4.60953 -15.7447 0 -0 5.09067 PRESSURE: 2110800 -11403.4 -210.077 174.786 -210.077 -12076.6 -480.727 182.791 -482.029 -13917.6 GPRESSURE: 2110800 515.76 -45.9928 -54.5215 -106.358 110.503 -374.698 -17.6144 -302.541 -1574.14 PRESSAVG: 2110800 674.828 73.4006 -14.9224 73.4006 531.472 -58.2011 -9.86564 -58.7094 -1198.92 GPRESSAVG: 2110800 663.141 66.8614 -8.83616 81.6271 521.003 -42.6916 -16.8184 -68.0285 -1196.98 ENERGY: 2110800 6441.7798 12361.5661 5057.4399 245.5227 -113283.2914 997.8977 0.3629 0.0000 35053.7885 -53124.9339 307.1195 -88178.7224 -52939.2275 309.4036 -12465.8315 -315.9593 453722.4700 2.4613 -4.2772 SMD 2110900 -17.2412 -4.63854 -15.3859 0 0 -119.877 PRESSURE: 2110900 -11384.1 10.828 120.139 10.828 -11465.9 -81.103 136.408 -75.9658 -13351 GPRESSURE: 2110900 911.691 24.1235 -44.4496 66.1661 643.383 183.473 -64.2061 39.263 -1330.71 PRESSAVG: 2110900 620.827 86.2124 61.971 86.2124 529.134 -17.2818 74.7838 -13.8669 -1205.49 GPRESSAVG: 2110900 630.286 81.0601 72.0516 83.9117 544.833 -23.2934 76.2596 -15.7271 -1207.37 ENERGY: 2110900 6445.8838 12182.9480 5083.8517 262.0118 -113480.4561 1064.9150 1.3275 0.0000 35349.8534 -53089.6650 309.7134 -88439.5184 -52903.6536 309.0018 -12067.0053 74.7875 453445.3429 -18.5091 -10.7489 SMD 2111000 -16.8901 -4.69275 -15.8292 0 -0 33.7738 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2111000 -11500.4 -11.2013 -29.4576 -11.2013 -11381.9 -207.67 -22.173 -199.714 -13377.2 GPRESSURE: 2111000 610.346 153.956 -43.4979 11.4275 663.064 -2.90022 121.339 -124.932 -1299.8 PRESSAVG: 2111000 716.251 146.033 20.4498 146.033 574.205 4.37276 35.0914 10.2668 -1341.05 GPRESSAVG: 2111000 714.731 148.503 8.56249 144.649 572.476 -7.61408 39.404 19.6637 -1336.98 TIMING: 2111000 CPU: 19536.2, 0.0230205/step Wall: 19536.2, 0.0230205/step, 32.9193 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2111000 6407.8884 12205.4194 5156.4189 246.7255 -113395.2614 1185.2969 0.6726 0.0000 35122.5147 -53070.3249 307.7216 -88192.8396 -52880.1047 309.9704 -12086.4977 -8.7968 454250.4739 -16.8649 -16.5901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2111000 WRITING COORDINATES TO DCD FILE AT STEP 2111000 WRITING COORDINATES TO RESTART FILE AT STEP 2111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2111000 FINISHED WRITING RESTART VELOCITIES SMD 2111100 -17.0328 -4.65304 -16.0826 0 -0 121.463 PRESSURE: 2111100 -11792.3 38.2684 27.8151 38.2684 -12145.6 30.6606 38.616 28.9672 -13644.9 GPRESSURE: 2111100 520.182 176.974 128.074 -11.6467 463.192 87.6098 49.9656 75.7148 -1319.53 PRESSAVG: 2111100 665.784 163.325 -39.0638 163.325 643.863 -23.0803 -31.7565 -17.4666 -1303.21 GPRESSAVG: 2111100 666.295 162.043 -40.123 155.348 636.494 -8.05549 -32.9187 -21.0886 -1294.01 ENERGY: 2111100 6387.5672 12330.1800 5029.7371 249.2329 -113573.0420 1261.4732 1.5094 0.0000 35271.3923 -53041.9499 309.0260 -88313.3421 -52859.4810 309.4574 -12527.6029 -112.0533 453939.2544 2.1450 2.9255 SMD 2111200 -17.3384 -4.84898 -15.9361 0 -0 70.2036 PRESSURE: 2111200 -11515.7 -205.939 50.5961 -205.939 -11628.3 -314.126 60.3124 -317.719 -13095.1 GPRESSURE: 2111200 926.235 -110.402 27.1066 -91.5773 692.908 -346.548 78.5493 -139.976 -905.572 PRESSAVG: 2111200 527.585 117.76 23.7206 117.76 514.141 -42.6373 34.9386 -45.011 -1037.35 GPRESSAVG: 2111200 528.059 120.293 26.2748 122.48 520.24 -53.5846 34.6309 -31.6448 -1042.83 ENERGY: 2111200 6333.7911 12274.9510 5065.6837 236.2118 -113354.2681 1044.3709 1.3721 0.0000 35267.3972 -53130.4904 308.9910 -88397.8876 -52948.5125 309.0618 -12079.6942 237.8573 454443.2243 1.4582 1.8222 LDB: ============= START OF LOAD BALANCING ============== 19548.4 LDB: ============== END OF LOAD BALANCING =============== 19548.4 SMD 2111300 -17.5112 -5.03242 -16.0678 0 -0 115.602 PRESSURE: 2111300 -12349.7 -513.94 133.12 -513.94 -12314.2 -323.704 149.046 -318.171 -12859 GPRESSURE: 2111300 295.76 -280.577 150.467 -153.141 100.737 -101.476 168.02 -142.516 -964.147 PRESSAVG: 2111300 651.172 59.604 58.3303 59.604 465.039 -44.414 70.4395 -43.8958 -1155.27 GPRESSAVG: 2111300 656.371 59.875 51.5861 62.4973 461.942 -42.7584 77.0787 -59.312 -1161.99 ENERGY: 2111300 6340.7184 12312.6661 5095.1329 247.5551 -113343.3759 1159.8531 3.3765 0.0000 35047.3058 -53136.7681 307.0627 -88184.0739 -52950.7381 308.9905 -12507.6236 -189.2167 455303.5813 -13.0199 -14.5592 LDB: ============= START OF LOAD BALANCING ============== 19550.7 LDB: TIME 19550.7 LOAD: AVG 1.50377 MAX 1.55684 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22055 LDB: TIME 19550.7 LOAD: AVG 1.50377 MAX 1.55684 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22055 LDB: ============== END OF LOAD BALANCING =============== 19550.7 SMD 2111400 -17.1853 -5.27772 -15.8978 0 -0 56.218 PRESSURE: 2111400 -12099.3 -281.324 0.393996 -281.324 -11621.4 -113.392 8.35085 -92.5674 -13248.8 GPRESSURE: 2111400 341.67 2.40925 34.4401 84.663 670.257 -148.065 44.1608 111.431 -926.366 PRESSAVG: 2111400 594.485 -11.1841 51.9674 -11.1841 499.021 -35.5402 63.5149 -25.1447 -1092.19 GPRESSAVG: 2111400 585.791 5.25002 52.179 -7.71788 499.668 -35.1448 58.1803 -30.7331 -1093.15 ENERGY: 2111400 6388.3982 12289.7332 5025.8044 252.6105 -113637.5575 1300.1524 2.9662 0.0000 35339.9724 -53037.9201 309.6269 -88377.8926 -52852.8408 309.4671 -12323.1632 28.5205 454236.5165 0.4372 -2.5624 SMD 2111500 -17.8979 -5.16541 -16.0425 0 -0 106.137 PRESSURE: 2111500 -11096 -327.257 -74.8188 -327.257 -11004.3 -26.6234 -71.1941 2.49694 -13259.7 GPRESSURE: 2111500 1095.32 49.4488 -69.5412 151.006 1259.39 -27.5492 -65.0134 121.013 -1265.94 PRESSAVG: 2111500 559.999 77.2688 37.9542 77.2688 635.555 -22.3076 43.5472 1.7703 -1224.97 GPRESSAVG: 2111500 553.605 70.7916 44.4219 78.99 631.981 -13.7129 35.7908 9.42374 -1217.44 ENERGY: 2111500 6354.1128 12201.8329 5036.6561 238.5609 -113429.8340 1345.5102 3.5070 0.0000 35236.1608 -53013.4933 308.7173 -88249.6541 -52830.2410 309.2044 -11786.6631 362.9253 455088.1324 -9.8055 -10.6161 SMD 2111600 -17.5371 -5.14194 -15.9426 0 -0 71.0939 PRESSURE: 2111600 -11568.7 -467.781 232.598 -467.781 -11465.4 180.948 237.264 207.665 -13289.5 GPRESSURE: 2111600 593.952 -19.6711 183.181 -188.768 809.978 103.037 277.142 -24.6381 -1169.48 PRESSAVG: 2111600 601.02 31.4526 89.0407 31.4526 731.24 28.2701 95.3549 56.2211 -1314.71 GPRESSAVG: 2111600 613.366 21.6016 85.6654 29.9962 728.523 15.4248 103.921 54.338 -1317.96 ENERGY: 2111600 6493.6187 12168.4387 5113.3941 236.5824 -113674.8131 1345.8686 3.0436 0.0000 35194.6391 -53119.2279 308.3535 -88313.8671 -52930.4596 309.7496 -12107.8836 78.1502 455031.3550 5.8514 7.9753 SMD 2111700 -17.3277 -5.00803 -16.3283 0 -0 204.707 PRESSURE: 2111700 -11471.3 181.188 -42.4722 181.188 -11671.4 4.0718 -36.9512 33.0194 -13757.2 GPRESSURE: 2111700 763.716 141.256 -159.219 100.622 452.248 115.869 117.264 -19.0682 -1540.54 PRESSAVG: 2111700 576.348 183.923 84.9442 183.923 691.026 42.5648 88.3979 71.5153 -1288.03 GPRESSAVG: 2111700 571.767 194.57 79.4986 170.608 692.234 50.8689 77.9074 68.3816 -1295.15 ENERGY: 2111700 6389.9592 12311.6577 5051.1102 232.1760 -113337.8881 1169.3947 2.9870 0.0000 35028.4094 -53152.1939 306.8971 -88180.6033 -52969.2034 308.9110 -12299.9497 -108.1916 455488.4937 -6.8838 -10.3823 SMD 2111800 -16.8239 -4.63421 -16.0985 0 -0 124.548 PRESSURE: 2111800 -11241.2 176.55 160.016 176.55 -11378.9 -164.593 169.422 -149.823 -13367.1 GPRESSURE: 2111800 963.269 248.179 126.559 204.611 845.314 -73.9189 136.431 13.1366 -810.467 PRESSAVG: 2111800 742.3 119.171 154.632 119.171 646.035 -34.6181 161.177 -11.4756 -1348.54 GPRESSAVG: 2111800 746.147 106.214 160.174 132.031 643.493 -36.2585 161.495 0.252978 -1342.68 ENERGY: 2111800 6430.9866 12246.2007 5075.8859 248.4269 -113612.6444 1244.5345 2.0757 0.0000 35203.3079 -53161.2261 308.4295 -88364.5340 -52974.1792 308.9408 -11995.7140 332.7050 455460.1017 13.2660 15.6539 SMD 2111900 -16.8106 -4.67691 -15.931 0 -0 65.997 PRESSURE: 2111900 -11496.4 -210 77.7949 -210 -11352.3 -94.5257 90.0876 -89.472 -13233.9 GPRESSURE: 2111900 475.992 -65.3531 65.4935 22.0051 937.899 -93.0463 45.4816 -228.181 -1051.85 PRESSAVG: 2111900 667.348 66.1137 206.579 66.1137 618.568 -145.084 218.301 -137.573 -1320.49 GPRESSAVG: 2111900 662.461 75.2417 200.837 58.648 625.155 -144.434 228.244 -141.55 -1319.2 ENERGY: 2111900 6359.6298 12108.1654 5042.3739 253.3847 -113564.5518 1374.6549 1.6574 0.0000 35275.3840 -53149.3018 309.0610 -88424.6857 -52961.0801 308.9552 -12027.5354 120.6790 455937.0524 -11.5254 -10.5282 SMD 2112000 -16.8295 -4.69889 -15.7756 0 -0 11.6663 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2112000 -11842.9 271.203 334.82 271.203 -11445.4 -60.1431 351.589 -50.9312 -13042.9 GPRESSURE: 2112000 411.585 272.961 48.4776 250.461 761.632 -13.549 340.667 -208.391 -1175.04 PRESSAVG: 2112000 493.298 89.8486 125.002 89.8486 786.35 -129.745 138.996 -122.896 -1315.62 GPRESSAVG: 2112000 496.158 90.7257 132.855 87.8048 780.218 -132.876 132.805 -122.05 -1312.29 TIMING: 2112000 CPU: 19559.2, 0.0230003/step Wall: 19559.2, 0.0230003/step, 32.8841 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2112000 6434.4295 12159.7370 5048.6732 244.5864 -113736.5455 1419.3524 1.6163 0.0000 35286.5793 -53141.5713 309.1591 -88428.1507 -52954.6691 308.8718 -12110.3794 -0.6061 455176.2288 -11.9907 -11.9697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2112000 WRITING COORDINATES TO DCD FILE AT STEP 2112000 WRITING COORDINATES TO RESTART FILE AT STEP 2112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2112000 FINISHED WRITING RESTART VELOCITIES SMD 2112100 -17.0947 -4.88126 -15.9915 0 -0 86.3317 PRESSURE: 2112100 -11312.6 29.5139 697.912 29.5139 -11331.8 -304.68 721.353 -285.833 -13419.1 GPRESSURE: 2112100 702.735 -189.795 448.777 -119.566 664.439 -108.405 444.536 -135.788 -1451.54 PRESSAVG: 2112100 606.896 -6.47899 130.17 -6.47899 638.204 -64.382 152.949 -47.8205 -1223.13 GPRESSAVG: 2112100 600.942 -7.825 127.155 -1.82548 642.852 -65.0804 152.89 -53.6516 -1224.23 ENERGY: 2112100 6365.6044 12150.3673 5051.5597 266.2389 -113469.6298 1171.5694 3.5710 0.0000 35375.4485 -53085.2707 309.9377 -88460.7192 -52891.7841 309.2080 -12021.1882 -28.1231 456537.2895 7.3247 6.5215 SMD 2112200 -17.7105 -4.81629 -15.6744 0 0 -24.1663 PRESSURE: 2112200 -12071.4 37.0952 462.227 37.0952 -12087.1 -95.9821 482.385 -80.0015 -13557.5 GPRESSURE: 2112200 -71.8143 -99.6806 444.519 144.377 106.27 77.6743 251.311 193.634 -1849.13 PRESSAVG: 2112200 620.89 56.5842 161.952 56.5842 585.587 5.8964 181.906 23.2232 -1189.78 GPRESSAVG: 2112200 621.997 39.7437 164.199 69.0138 583.149 8.81495 178.426 24.6633 -1188.99 ENERGY: 2112200 6448.4583 12314.2654 5011.5769 242.8117 -113404.4337 1104.0195 2.5633 0.0000 35197.2165 -53083.5221 308.3761 -88280.7386 -52893.0073 309.7601 -12572.0103 -604.8920 457057.0139 5.5667 5.3850 SMD 2112300 -17.7778 -4.7226 -15.6297 0 0 -40.0377 PRESSURE: 2112300 -11482.1 -190.444 181.788 -190.444 -11905.9 -208.13 207.638 -195.714 -12777 GPRESSURE: 2112300 517.135 -110.229 43.9749 -109.271 325.761 -162.931 141.845 -15.4301 -864.957 PRESSAVG: 2112300 696.889 25.8045 186.773 25.8045 531.26 -7.18394 214.364 3.78526 -1217.1 GPRESSAVG: 2112300 699.612 38.051 189.796 15.2105 541.618 -10.5106 229.007 4.80694 -1223.46 ENERGY: 2112300 6355.2019 12180.3575 5002.4480 248.4150 -113713.6678 1398.1721 2.9533 0.0000 35369.1300 -53156.9900 309.8823 -88526.1200 -52973.2948 309.3441 -12054.9857 -7.3536 456239.1775 3.6833 5.9247 SMD 2112400 -17.2025 -4.62028 -15.7755 0 -0 10.2315 PRESSURE: 2112400 -12150.5 57.1177 178.315 57.1177 -11461 -298.919 196.72 -295.799 -13539.2 GPRESSURE: 2112400 188.314 -1.60562 156.938 -33.7248 592.86 -141.918 -131.154 -105.152 -1240 PRESSAVG: 2112400 580.304 33.842 119.737 33.842 532.508 -21.0494 138.975 -13.2493 -1136.2 GPRESSAVG: 2112400 593.11 31.3781 120.075 36.59 533.466 -19.0669 129.342 -22.1081 -1136.29 ENERGY: 2112400 6429.8807 12204.9322 5051.4359 251.2477 -113485.4444 1321.8054 2.2817 0.0000 35114.4991 -53109.3617 307.6514 -88223.8608 -52927.0097 309.4659 -12383.5685 -152.9431 456434.0150 -7.7970 -3.2382 SMD 2112500 -17.0564 -4.69952 -15.4191 0 0 -113.905 PRESSURE: 2112500 -11774.1 -243.294 368.939 -243.294 -11406 -292.451 391.245 -286.747 -13303.6 GPRESSURE: 2112500 1030.43 -246.87 291.213 -74.2317 973.79 -57.413 275.582 -175.344 -684.292 PRESSAVG: 2112500 733.24 10.2194 179.184 10.2194 517.596 -125.973 198.15 -123.883 -1213.15 GPRESSAVG: 2112500 720.685 14.6793 167.944 6.49569 517.596 -124.083 197.865 -117.608 -1203.93 ENERGY: 2112500 6349.1797 12149.0718 5010.5092 242.1715 -113653.9466 1356.3785 2.8766 0.0000 35372.9625 -53170.7969 309.9159 -88543.7594 -52983.8203 309.1129 -12161.2415 439.9753 455616.7430 12.5625 11.4512 SMD 2112600 -17.5042 -5.0331 -15.2561 0 0 -170.877 PRESSURE: 2112600 -12422.5 -187.988 295.887 -187.988 -12107.6 -322.731 322.009 -317.882 -13422.6 GPRESSURE: 2112600 278.859 -77.0328 544.195 -49.5889 346.694 -216.546 286.708 -306.965 -1225.5 PRESSAVG: 2112600 561.157 87.0119 124.955 87.0119 555.136 -125.386 150.632 -121.92 -1159.3 GPRESSAVG: 2112600 565.641 86.5572 136.229 97.189 546.798 -141.526 140.234 -115.574 -1164.7 ENERGY: 2112600 6436.9408 12269.7389 5018.7734 241.1350 -113707.3773 1235.1260 2.9617 0.0000 35346.7191 -53155.9825 309.6860 -88502.7016 -52967.4625 308.7781 -12650.9037 -199.9822 454650.9659 -14.3345 -17.4199 SMD 2112700 -17.5744 -5.53515 -15.3708 0 0 -131.372 PRESSURE: 2112700 -11700.9 190.76 43.2364 190.76 -11706.5 -56.3688 68.0644 -41.1565 -13152.3 GPRESSURE: 2112700 829.793 250.874 157.549 274.017 669.923 -65.4808 200.369 -73.3295 -935.115 PRESSAVG: 2112700 644.002 38.6179 101.558 38.6179 551.897 -80.3745 127.19 -68.8809 -1187.62 GPRESSAVG: 2112700 639.61 34.7862 99.8711 25.6418 559.241 -65.8485 140.471 -69.5228 -1186.42 ENERGY: 2112700 6356.2856 12317.6566 5082.6693 231.6719 -113710.2271 1410.6580 2.7502 0.0000 35174.4600 -53134.0753 308.1767 -88308.5354 -52946.9301 309.2617 -12186.5535 188.2002 455480.4009 2.7600 4.1428 SMD 2112800 -17.5108 -5.4796 -15.8611 0 -0 38.6039 PRESSURE: 2112800 -12188.5 14.7842 131.8 14.7842 -12322.7 69.3926 148.683 84.7525 -13693 GPRESSURE: 2112800 220.32 -3.94925 100.577 -68.7298 -31.3499 -104.635 54.0735 -110.572 -1597.12 PRESSAVG: 2112800 741.201 5.47761 68.3742 5.47761 469.394 -82.7498 88.7353 -69.4428 -1202.99 GPRESSAVG: 2112800 735.297 7.20117 64.1986 13.0316 461.661 -85.6284 89.8124 -73.9877 -1202.36 ENERGY: 2112800 6426.5671 12208.4352 5035.0805 261.1001 -113561.4367 1215.9107 2.0771 0.0000 35278.4201 -53133.8460 309.0876 -88412.2661 -52948.8195 309.1543 -12734.7169 -469.3826 456401.0678 2.5360 -1.8008 SMD 2112900 -17.3389 -5.36046 -16.094 0 -0 119.141 PRESSURE: 2112900 -11189 116.937 135.579 116.937 -11383.7 340.583 153.417 357.537 -13820.7 GPRESSURE: 2112900 880.302 215.586 173.729 101.6 747.822 188.247 71.2515 89.3537 -1517.87 PRESSAVG: 2112900 650.02 93.0263 109.194 93.0263 615.583 81.2659 125.62 98.7696 -1241.96 GPRESSAVG: 2112900 651.695 95.9943 113.478 88.7399 613.771 89.5119 109.498 89.2672 -1246.32 ENERGY: 2112900 6367.8362 12153.1554 5039.7445 235.5479 -113341.1748 1073.7150 2.3999 0.0000 35332.0607 -53136.7151 309.5575 -88468.7759 -52951.9415 309.5254 -12131.1616 36.7525 456084.3443 7.8824 6.3808 SMD 2113000 -17.5634 -5.09688 -16.341 0 -0 204.601 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2113000 -11565.3 126.097 26.0921 126.097 -11529.4 64.4908 35.5972 76.5018 -12995 GPRESSURE: 2113000 911.085 281.805 46.1509 25.8801 788.356 -191.957 188.665 6.85017 -1020.29 PRESSAVG: 2113000 676.706 141.265 91.5436 141.265 638.872 -100.875 105.011 -84.7927 -1261.16 GPRESSAVG: 2113000 686.658 143.27 88.5332 141.512 642.918 -105.654 118.947 -76.076 -1259.67 TIMING: 2113000 CPU: 19582.2, 0.0230026/step Wall: 19582.2, 0.0230026/step, 32.881 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2113000 6416.6650 12194.9839 5020.4750 227.2628 -113895.7261 1601.9156 1.0988 0.0000 35274.3134 -53159.0115 309.0516 -88433.3250 -52971.3766 309.7044 -12029.9401 226.3828 453993.9203 18.1401 23.3022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2113000 WRITING COORDINATES TO DCD FILE AT STEP 2113000 WRITING COORDINATES TO RESTART FILE AT STEP 2113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2113000 FINISHED WRITING RESTART VELOCITIES SMD 2113100 -17.4609 -4.38137 -15.7267 0 0 -9.14875 PRESSURE: 2113100 -11272.8 -41.5157 213.451 -41.5157 -11850.3 -87.9976 229.326 -83.8226 -13340.8 GPRESSURE: 2113100 761.953 -78.6192 154.491 -41.304 560.517 95.8407 184.454 -95.0947 -1255.53 PRESSAVG: 2113100 652.217 171.043 79.9397 171.043 632.247 -24.3766 94.0394 -17.4587 -1200.93 GPRESSAVG: 2113100 654.638 161.121 91.2992 169.003 627.812 -18.2001 104.141 -24.6241 -1198.82 ENERGY: 2113100 6282.3269 12203.8328 5045.1403 255.4694 -113468.8696 1112.4898 1.5852 0.0000 35408.4336 -53159.5917 310.2267 -88568.0253 -52971.9266 309.8236 -12154.6268 22.3128 455867.2425 27.8453 27.8754 SMD 2113200 -17.0434 -4.14423 -15.6846 0 0 -24.1001 PRESSURE: 2113200 -11884.2 214.216 282.632 214.216 -12246.4 56.7655 299.031 65.9494 -13369.7 GPRESSURE: 2113200 496.548 140.038 97.4824 127.865 190.071 45.047 242.461 74.2688 -1280.65 PRESSAVG: 2113200 591.545 127.109 60.6277 127.109 570.416 -138.403 77.7959 -131.674 -1208.52 GPRESSAVG: 2113200 587.521 129.908 47.5399 130.689 578.868 -148.419 67.0602 -137.283 -1214.33 ENERGY: 2113200 6457.2101 12191.4744 5044.9905 259.9099 -113553.3126 1221.1625 2.2012 0.0000 35266.0773 -53110.2868 308.9794 -88376.3640 -52927.4675 309.4717 -12500.0788 -198.0113 455711.4571 -15.5208 -15.9799 SMD 2113300 -16.9892 -4.36857 -15.7597 0 -0 1.62196 PRESSURE: 2113300 -11504.4 -1.13403 -172.065 -1.13403 -11419.7 -35.5958 -160.735 -21.4986 -12851 GPRESSURE: 2113300 677.461 2.16515 12.361 -24.7967 593.074 44.0711 121.447 104.079 -760.134 PRESSAVG: 2113300 594.312 121.88 75.7657 121.88 582.54 -17.8523 90.0513 -6.69805 -1188.89 GPRESSAVG: 2113300 588.717 123.835 74.7024 120.96 578.936 -16.1321 98.0054 13.0482 -1182.88 ENERGY: 2113300 6298.5260 12320.6781 5068.9319 241.9109 -113493.2698 1287.2610 2.9256 0.0000 35133.6301 -53139.4062 307.8190 -88273.0363 -52954.1996 309.0592 -11925.0592 170.1338 455876.1362 -4.0118 -5.0754 SMD 2113400 -16.8575 -4.43085 -15.9964 0 -0 83.526 PRESSURE: 2113400 -11198.3 105.64 108.409 105.64 -12175 164.446 119.067 188.174 -13789.6 GPRESSURE: 2113400 629.641 38.3193 84.9275 77.8834 27.6489 172.894 312.359 19.656 -1405.82 PRESSAVG: 2113400 594.806 -19.5513 66.8956 -19.5513 538.935 -20.6021 76.9181 -3.74969 -1167.66 GPRESSAVG: 2113400 598.928 -25.016 67.5222 -23.6322 533.797 -16.6476 79.2065 -4.83877 -1166.18 ENERGY: 2113400 6377.2356 12248.3007 5041.6433 248.3427 -113451.9300 1134.0612 2.9373 0.0000 35226.0430 -53173.3663 308.6287 -88399.4092 -52991.8242 309.5314 -12387.6557 -249.5092 456535.6920 -11.3080 -11.1510 SMD 2113500 -17.4724 -4.49965 -15.9979 0 -0 83.6775 PRESSURE: 2113500 -11278.1 41.4159 -27.8006 41.4159 -11375.7 26.235 -12.7332 58.1274 -12608.6 GPRESSURE: 2113500 938.97 62.9603 -119.044 -93.2972 998.641 10.2396 24.8241 77.3073 -561.261 PRESSAVG: 2113500 660.172 42.5771 93.8768 42.5771 582.198 -32.7348 108.989 -3.62481 -1211.91 GPRESSAVG: 2113500 654.468 50.0636 91.0631 50.0531 589.208 -39.9274 104.494 -8.57352 -1215.21 ENERGY: 2113500 6464.9373 12163.3172 5005.9062 249.0251 -113429.3595 1268.0731 3.1883 0.0000 35177.8327 -53097.0797 308.2063 -88274.9124 -52914.8530 308.8287 -11754.1303 458.7832 455753.5753 10.1541 9.4877 SMD 2113600 -17.5631 -5.01291 -15.7395 0 0 -6.41754 PRESSURE: 2113600 -11615.3 -289.049 85.8297 -289.049 -11555.8 -176.639 96.5394 -150.511 -13180.6 GPRESSURE: 2113600 545.825 -173.405 328.053 -233.447 518.621 37.2158 179.643 -96.7274 -1125.93 PRESSAVG: 2113600 555.953 50.0131 -1.07651 50.0131 613.344 1.57021 11.0094 30.0137 -1164.6 GPRESSAVG: 2113600 571.28 48.2866 2.16631 40.5974 611.121 2.48738 14.5813 29.0115 -1171.38 ENERGY: 2113600 6476.2575 12144.4672 5022.6748 238.8890 -113673.2556 1397.6682 2.1459 0.0000 35241.4304 -53149.7226 308.7635 -88391.1530 -52974.9556 309.4175 -12117.2055 -20.4963 455127.6343 1.5662 3.6723 SMD 2113700 -17.0671 -5.50805 -15.7788 0 -0 6.87391 PRESSURE: 2113700 -11918 -11.9617 -142.665 -11.9617 -11915.8 -291.795 -130.929 -259.248 -13849.2 GPRESSURE: 2113700 351.726 74.2519 42.1138 -63.4599 308.911 -129.678 12.1898 52.3249 -1462.77 PRESSAVG: 2113700 583.816 148.449 -159.457 148.449 640.137 -64.8545 -146.927 -35.488 -1283.79 GPRESSAVG: 2113700 574.897 137.902 -150.845 156.609 645.781 -51.0154 -156.444 -37.7119 -1282.17 ENERGY: 2113700 6294.1311 12349.2563 5097.0241 249.8843 -113642.5849 1257.0180 2.9590 0.0000 35262.3024 -53130.0097 308.9464 -88392.3121 -52943.9006 309.9168 -12560.9996 -267.3779 455244.9461 -19.9444 -20.4986 SMD 2113800 -17.5067 -5.54658 -15.9983 0 -0 82.7749 PRESSURE: 2113800 -11800.2 -2.80381 27.3839 -2.80381 -11681.6 -472.038 28.9122 -441.161 -13686.1 GPRESSURE: 2113800 731.122 75.4404 181.109 95.6278 644.318 -323.716 204.835 -146.088 -1241.49 PRESSAVG: 2113800 662.794 92.563 -26.9663 92.563 613.82 -142.948 -24.393 -108.778 -1275.6 GPRESSAVG: 2113800 655.027 105.58 -40.6835 87.5868 609.067 -153.332 -12.2051 -106.383 -1270.84 ENERGY: 2113800 6320.6180 12208.7220 5082.1167 237.3824 -113555.4519 1316.4762 2.4144 0.0000 35289.3147 -53098.4075 309.1830 -88387.7222 -52917.8622 310.1466 -12389.3156 44.6496 455019.7993 0.3392 -2.2490 SMD 2113900 -17.6946 -4.89489 -15.6159 0 0 -50.4138 PRESSURE: 2113900 -11322.7 -53.745 -385.929 -53.745 -11922.4 -370.886 -375.047 -346.359 -13305.8 GPRESSURE: 2113900 855.997 -149.601 -249.862 63.7634 737.179 -86.4225 -105.559 -32.3052 -1089.39 PRESSAVG: 2113900 607.022 136.004 -69.3896 136.004 647.367 -141.633 -63.0218 -115.04 -1219.21 GPRESSAVG: 2113900 609.957 136.793 -55.6688 136.072 658.594 -138.356 -72.3652 -115.785 -1226.51 ENERGY: 2113900 6398.2139 12315.4739 5125.9509 263.0965 -113620.6255 1276.1022 2.0748 0.0000 35208.1093 -53031.6038 308.4716 -88239.7132 -52846.9228 310.0766 -12183.6218 167.9285 454435.1382 11.7259 14.0133 SMD 2114000 -17.6168 -4.37002 -16.0707 0 -0 107.227 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2114000 -11391.9 -114.669 -221.088 -114.669 -11711.2 27.5699 -205.613 44.823 -13449.2 GPRESSURE: 2114000 670.659 110.567 -29.4775 -93.3836 678.568 -20.4311 -63.706 71.9311 -971.047 PRESSAVG: 2114000 600.974 -13.9374 -89.8096 -13.9374 551.259 -127.189 -68.173 -109.653 -1166.05 GPRESSAVG: 2114000 600.536 -11.3331 -85.0686 -4.77892 531.2 -129.648 -63.9523 -111.184 -1154.9 TIMING: 2114000 CPU: 19605.2, 0.0230457/step Wall: 19605.2, 0.0230457/step, 32.9362 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2114000 6274.4559 12254.9215 5078.3916 249.9863 -113555.6301 1382.0024 1.8972 0.0000 35289.8709 -53024.1043 309.1879 -88313.9752 -52836.6260 308.8095 -12184.0996 126.0597 454013.5016 -4.6042 -7.7199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2114000 WRITING COORDINATES TO DCD FILE AT STEP 2114000 WRITING COORDINATES TO RESTART FILE AT STEP 2114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2114000 FINISHED WRITING RESTART VELOCITIES SMD 2114100 -17.2602 -4.31084 -15.9473 0 -0 64.0234 PRESSURE: 2114100 -10905.6 -18.2855 -292.569 -18.2855 -11175.7 -123.063 -277.493 -107.703 -13023.7 GPRESSURE: 2114100 1072.87 -102.363 -302.388 65.2786 1156.33 -115.277 -239.498 -11.295 -801.825 PRESSAVG: 2114100 609.533 96.9586 -17.704 96.9586 616.287 -156.51 -1.74528 -144.638 -1147.91 GPRESSAVG: 2114100 612.867 97.1612 -26.8977 87.2187 617.417 -159.569 0.339108 -143.419 -1155.36 ENERGY: 2114100 6328.8719 12268.1869 4959.0421 247.3145 -113929.9481 1558.3729 2.1623 0.0000 35555.2529 -53010.7447 311.5130 -88565.9976 -52831.9699 310.2443 -11701.6935 475.7930 453726.6664 25.9705 24.9750 SMD 2114200 -17.6118 -4.54111 -15.4638 0 0 -104.285 PRESSURE: 2114200 -10986.8 13.3107 -110.267 13.3107 -11326.5 -395.645 -93.3146 -372.087 -13380.8 GPRESSURE: 2114200 1006.86 304.078 24.3664 71.3545 908.934 -305.943 106.098 -138.124 -1168.3 PRESSAVG: 2114200 570.131 7.26931 53.8165 7.26931 596.045 -123.78 71.8318 -102.273 -1173.19 GPRESSAVG: 2114200 572.66 2.65178 54.3707 17.3654 600.89 -120.967 67.2474 -96.5164 -1164.67 ENERGY: 2114200 6386.7993 12333.4504 5046.1837 242.9136 -113736.4575 1425.3423 3.0361 0.0000 35223.0903 -53075.6418 308.6028 -88298.7320 -52888.6108 309.8875 -11898.0164 249.1640 453692.8072 -2.3370 2.9607 SMD 2114300 -17.3086 -4.81609 -15.7951 0 -0 10.4473 PRESSURE: 2114300 -11751.7 -200.318 22.7422 -200.318 -11858.9 -196.846 30.0232 -173.721 -13692.3 GPRESSURE: 2114300 623.11 -25.8819 -9.61318 9.44863 574.702 -106.452 -2.67207 78.4048 -1220.23 PRESSAVG: 2114300 719.165 11.4231 73.6652 11.4231 687.034 -172.05 85.0918 -145.576 -1255.82 GPRESSAVG: 2114300 714.887 22.1937 74.6938 1.52625 686.257 -173.022 90.5823 -144.342 -1260.52 ENERGY: 2114300 6374.0489 12186.0486 5050.3787 255.1498 -113573.6580 1302.7446 2.6261 0.0000 35256.3531 -53146.3081 308.8942 -88402.6613 -52959.9490 309.9876 -12434.3196 -7.4712 454868.2613 50.1276 46.8737 SMD 2114400 -17.283 -5.06391 -16.1338 0 -0 127.774 PRESSURE: 2114400 -12153.1 -193.123 542.418 -193.123 -12279.5 -340.62 549.659 -325.211 -14119.8 GPRESSURE: 2114400 292.82 208.06 445.725 -102.752 206.851 -193.126 248.819 -312.113 -1928.35 PRESSAVG: 2114400 635.196 36.0809 102.834 36.0809 570.24 -186.393 109.98 -168.74 -1223 GPRESSAVG: 2114400 642.999 26.0648 98.6508 34.2501 564.316 -182.923 111.869 -168.621 -1219.97 ENERGY: 2114400 6486.3173 12261.4623 5049.8567 239.9003 -113665.9151 1170.8629 3.3996 0.0000 35323.9223 -53130.1937 309.4862 -88454.1160 -52946.3859 309.5916 -12850.7870 -476.2259 455634.9458 -5.8550 -4.2185 SMD 2114500 -17.3464 -4.42322 -15.8743 0 -0 37.2921 PRESSURE: 2114500 -11775.2 -346.266 175.602 -346.266 -11747.3 12.1919 183.702 19.336 -12380 GPRESSURE: 2114500 564.775 58.2617 32.3999 -116.326 826.549 72.3502 108.952 220.699 -280.91 PRESSAVG: 2114500 597.715 64.4569 88.1555 64.4569 614.262 -212.658 95.2117 -203.279 -1214.74 GPRESSAVG: 2114500 591.71 65.1171 89.5088 71.0078 610.953 -213.561 93.8855 -200.325 -1218.86 ENERGY: 2114500 6405.4740 12153.8757 5049.2667 253.5863 -113583.5566 1266.2279 2.1119 0.0000 35256.1662 -53196.8478 308.8926 -88453.0140 -53010.7368 308.8784 -11967.4825 370.1379 453796.7972 -0.9212 -5.3996 SMD 2114600 -17.2173 -4.54522 -15.7585 0 0 -3.30029 PRESSURE: 2114600 -11617.9 218.416 206.647 218.416 -11366.6 -471.536 217.386 -458.219 -12972.9 GPRESSURE: 2114600 849.32 118.854 132.451 276.723 816.413 -353.74 146.751 -298.166 -848.243 PRESSAVG: 2114600 670.191 114.518 79.3642 114.518 471.195 -173.011 89.3227 -162.676 -1139.53 GPRESSAVG: 2114600 667.777 111.191 81.8438 116.162 470.583 -167.615 86.9841 -155.917 -1140.75 ENERGY: 2114600 6319.8593 12183.3890 5043.1412 254.9322 -113445.9605 1264.9538 1.6200 0.0000 35202.8014 -53175.2636 308.4251 -88378.0651 -52990.1955 309.0796 -11985.8268 272.4965 455046.9629 0.6172 -0.7964 SMD 2114700 -17.3644 -4.70148 -15.9336 0 -0 57.1804 PRESSURE: 2114700 -11394.7 426.663 142.061 426.663 -12129.1 -277.296 159.342 -259.41 -13939.3 GPRESSURE: 2114700 577.394 227.255 120.992 387.934 186.599 -144.609 213.463 -221.425 -1731.76 PRESSAVG: 2114700 726.68 116.963 8.41532 116.963 442.964 -166.949 22.6017 -149.701 -1143 GPRESSAVG: 2114700 728.041 110.053 2.85393 121.214 446.693 -177.973 20.7463 -156.84 -1142.82 ENERGY: 2114700 6357.9091 12233.2209 5016.4230 255.0622 -113343.8591 1185.2981 2.7726 0.0000 35124.9323 -53168.2408 307.7428 -88293.1731 -52989.2995 308.4530 -12487.7291 -322.5877 455507.7076 8.8806 10.6376 SMD 2114800 -17.8983 -5.18037 -16.0842 0 -0 109.159 PRESSURE: 2114800 -11358.9 -314.591 -232.709 -314.591 -11575.9 -341.647 -219.715 -326.134 -13078.9 GPRESSURE: 2114800 746.036 -201.726 -31.2875 -250.151 688.342 -186.22 -85.7256 -219.279 -831.795 PRESSAVG: 2114800 621.61 38.3664 109.142 38.3664 497.505 -131.296 121.869 -114.763 -1127.65 GPRESSAVG: 2114800 621.722 46.7954 106.439 34.5196 500.398 -126.151 122.015 -118.45 -1126.53 ENERGY: 2114800 6438.9985 12177.5528 5036.0345 229.6151 -113675.3459 1247.1969 1.9688 0.0000 35403.0956 -53140.8838 310.1799 -88543.9794 -52957.0905 309.0426 -12004.5587 200.8610 455116.6413 -2.8461 -1.4691 SMD 2114900 -18.1702 -5.46176 -16.4222 0 -0 226.231 PRESSURE: 2114900 -11299.8 -400.025 118.148 -400.025 -11510.6 -599.867 132.753 -596.22 -13393.6 GPRESSURE: 2114900 1022.46 -412.936 151.715 -120.232 596.2 -167.138 235.682 -356.423 -873.965 PRESSAVG: 2114900 564.786 -7.63925 87.9999 -7.63925 655.402 -245.533 102.789 -237.047 -1218.57 GPRESSAVG: 2114900 560.045 -14.5611 93.621 6.59374 657.699 -236.487 96.2697 -230.692 -1213.87 ENERGY: 2114900 6390.6853 12304.9200 5100.0619 247.4520 -113480.1158 1320.4959 1.6141 0.0000 35009.8322 -53105.0545 306.7344 -88114.8867 -52919.0280 308.3448 -12067.9796 248.2313 455566.6215 0.5402 1.2912 SMD 2115000 -17.9709 -5.15281 -15.9116 0 -0 48.5034 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2115000 -12025.6 70.6955 195.198 70.6955 -11832.8 -363.509 212.579 -356.924 -13165.1 GPRESSURE: 2115000 284.167 238.77 -62.8241 77.6741 534.159 -6.30164 34.7542 -200.181 -1157.2 PRESSAVG: 2115000 576.554 20.1154 42.0793 20.1154 514.903 -179.058 65.5924 -173.658 -1070.01 GPRESSAVG: 2115000 586.393 27.3729 38.42 0.0659547 511.061 -195.952 73.2464 -176.047 -1076.52 TIMING: 2115000 CPU: 19628.1, 0.022881/step Wall: 19628.1, 0.022881/step, 32.6943 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2115000 6445.1611 12358.2308 5012.2130 229.7331 -113305.6613 1207.9191 1.7971 0.0000 35018.8051 -53031.8021 306.8130 -88050.6072 -52850.6024 308.8645 -12341.1459 -112.9589 455701.1408 7.1478 6.9784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2115000 WRITING COORDINATES TO DCD FILE AT STEP 2115000 WRITING COORDINATES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART VELOCITIES SMD 2115100 -17.3853 -4.25657 -16.0456 0 -0 94.6868 PRESSURE: 2115100 -11986 634.545 28.2228 634.545 -11810.9 -348.49 42.6181 -338.737 -13042.9 GPRESSURE: 2115100 504.997 239.05 -2.43895 396.101 440.794 -151.124 47.8919 -248.985 -1134.8 PRESSAVG: 2115100 574.037 67.5557 61.6088 67.5557 516.778 -212.131 77.7203 -203.574 -1001.7 GPRESSAVG: 2115100 563.688 60.9461 51.4739 73.1322 520.546 -220.227 88.1657 -202.929 -1008.83 ENERGY: 2115100 6365.3110 12381.5605 5006.6267 250.4676 -113387.1484 1145.5665 1.8854 0.0000 35182.4424 -53053.2883 308.2467 -88235.7307 -52865.0229 309.0186 -12279.9229 -63.0044 456091.3574 29.7040 25.1344 SMD 2115200 -17.4842 -3.64451 -15.3329 0 0 -153.252 PRESSURE: 2115200 -11715.1 144.033 -191.82 144.033 -11830.2 -277.726 -155.482 -281.401 -13302.9 GPRESSURE: 2115200 777.374 -99.9744 -141.076 176.996 223.701 -278.215 39.3951 -393.401 -1191.53 PRESSAVG: 2115200 526.185 139.331 36.8398 139.331 502.417 -175.857 58.0405 -171.471 -1081.51 GPRESSAVG: 2115200 532.341 148.109 50.9761 133.311 499.308 -163.898 48.7879 -178.243 -1075.38 ENERGY: 2115200 6457.1550 12297.5011 5083.1348 227.4905 -113514.1766 1324.3213 1.9065 0.0000 35117.5251 -53005.1422 307.6779 -88122.6673 -52815.3020 308.9460 -12282.7447 -63.4851 455491.2610 -17.6374 -14.5761 LDB: ============= START OF LOAD BALANCING ============== 19640.3 LDB: ============== END OF LOAD BALANCING =============== 19640.3 SMD 2115300 -17.5158 -3.98629 -14.9663 0 0 -280.937 PRESSURE: 2115300 -11672.5 -73.346 -272.013 -73.346 -11676.3 -329.235 -245.695 -318.847 -13597.1 GPRESSURE: 2115300 351.594 -42.3256 -106.655 -101.351 394.011 -158.594 -164.631 -253.727 -1405.75 PRESSAVG: 2115300 528.692 162.144 -56.3187 162.144 527.029 -166.02 -31.2236 -158.648 -999.035 GPRESSAVG: 2115300 524.323 161.762 -69.6783 161.686 523.722 -157.633 -24.1716 -165.564 -999.135 ENERGY: 2115300 6298.3165 12150.9012 5055.9758 233.4276 -113175.7372 1062.3635 2.5131 0.0000 35378.0490 -52994.1906 309.9605 -88372.2396 -52804.2629 308.6964 -12315.2797 -220.0481 456774.2159 18.8950 16.3036 LDB: ============= START OF LOAD BALANCING ============== 19642.6 LDB: TIME 19642.6 LOAD: AVG 1.50378 MAX 1.55622 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21938 LDB: TIME 19642.6 LOAD: AVG 1.50378 MAX 1.55622 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21938 LDB: ============== END OF LOAD BALANCING =============== 19642.6 SMD 2115400 -17.688 -4.22471 -15.7516 0 0 -8.47339 PRESSURE: 2115400 -11876.8 141.262 -343.667 141.262 -12117.3 -544.561 -316.318 -531.559 -12383.1 GPRESSURE: 2115400 580.483 12.7283 -113.683 114.028 292.45 -379.177 -79.4848 -46.795 -591.072 PRESSAVG: 2115400 520.722 92.9469 -87.4604 92.9469 475.48 -102.28 -63.9192 -88.1602 -1040.19 GPRESSAVG: 2115400 522.218 99.0955 -80.3281 90.8571 491.931 -108.187 -66.4885 -72.4783 -1043.61 ENERGY: 2115400 6300.7455 12371.7447 5093.6947 232.4753 -113301.9115 1160.5403 2.6305 0.0000 35183.2561 -52956.8244 308.2538 -88140.0805 -52775.7859 309.6152 -12125.7220 93.9537 455520.9336 -14.6609 -9.8187 SMD 2115500 -17.3144 -4.73295 -15.9841 0 -0 71.9429 PRESSURE: 2115500 -12249 310.634 -39.4413 310.634 -12445.8 152.541 -21.2871 172.287 -13036.8 GPRESSURE: 2115500 146.02 76.5165 12.8081 182.257 58.9283 110.842 77.6621 215.829 -1177.77 PRESSAVG: 2115500 416.799 24.6562 -78.7346 24.6562 429.538 -35.8286 -57.7543 -12.8468 -880.957 GPRESSAVG: 2115500 421.412 11.9775 -82.4916 28.8704 423.088 -33.757 -55.6499 -19.2748 -881.569 ENERGY: 2115500 6496.4185 12306.8030 5060.0280 246.6503 -113248.1981 1096.7291 3.0384 0.0000 35096.1381 -52942.3927 307.4905 -88038.5308 -52761.8581 309.2608 -12577.2045 -324.2729 456148.0098 -11.5402 -12.3560 SMD 2115600 -16.4933 -4.67982 -15.9437 0 -0 57.5678 PRESSURE: 2115600 -12215.9 144.417 296.621 144.417 -11594.2 -116.527 320.754 -102.531 -13245.9 GPRESSURE: 2115600 420.753 67.8963 184.703 207.823 707.253 3.2147 127.088 82.2415 -926.169 PRESSAVG: 2115600 489.454 -19.4463 62.5806 -19.4463 478.244 -21.1199 84.4378 -7.04461 -907.866 GPRESSAVG: 2115600 484.277 -10.1101 80.2674 -19.7173 475.441 -26.3448 71.9502 -10.3132 -906.037 ENERGY: 2115600 6489.1376 12374.0630 4995.7271 251.6294 -113665.7526 1394.9759 4.1229 0.0000 35235.8152 -52920.2815 308.7143 -88156.0966 -52738.8684 310.2774 -12351.9581 67.2790 455922.8349 19.9439 17.8938 SMD 2115700 -16.3434 -4.3387 -16.4022 0 -0 216.48 PRESSURE: 2115700 -11794.6 229.384 65.1852 229.384 -11228.9 -410.165 81.5757 -396.481 -13127.2 GPRESSURE: 2115700 1067.75 229.64 47.7402 179.541 1118.79 11.5089 61.444 -1.87034 -1029.44 PRESSAVG: 2115700 477.884 63.5871 78.3689 63.5871 551.686 -183.655 97.0238 -169.808 -1082.35 GPRESSAVG: 2115700 481.575 62.0856 64.9742 67.0573 550.042 -182.529 113.325 -170.315 -1088.91 ENERGY: 2115700 6356.0902 12256.8527 5015.2311 237.1929 -113908.5734 1686.9985 2.6302 0.0000 35338.8389 -53014.7388 309.6169 -88353.5778 -52827.5183 310.3781 -12050.2515 385.7005 455564.7967 -17.5930 -19.0982 SMD 2115800 -16.6386 -4.42274 -15.8992 0 -0 41.3934 PRESSURE: 2115800 -11788.8 -209.223 436.116 -209.223 -11423.7 -388.747 445.57 -378.596 -12461.1 GPRESSURE: 2115800 740.633 -166.717 167.617 -10.6092 793.452 -77.5744 270.633 -70.7484 -720.097 PRESSAVG: 2115800 496.576 -31.4806 45.5489 -31.4806 489.259 -104.04 58.7931 -95.6124 -967.793 GPRESSAVG: 2115800 495.974 -35.5247 48.1842 -28.4258 491.724 -100.703 49.5075 -84.2164 -967.749 ENERGY: 2115800 6262.8017 12245.3724 5028.1765 258.1871 -113506.1094 1236.8660 1.0204 0.0000 35373.2994 -53100.3858 309.9188 -88473.6852 -52907.9950 309.2028 -11891.2136 271.3292 455667.9213 6.0141 6.6494 SMD 2115900 -17.486 -4.11744 -15.4879 0 0 -101.829 PRESSURE: 2115900 -11785.1 -181.103 -289.121 -181.103 -11850.5 -226.841 -274.44 -210.553 -12839.6 GPRESSURE: 2115900 678.186 -98.1622 -193.135 -76.2559 491.124 -77.9971 -31.3166 9.57874 -792.719 PRESSAVG: 2115900 490.365 -45.1154 89.7351 -45.1154 433.989 -140.377 101.199 -126.534 -1011.37 GPRESSAVG: 2115900 486.05 -30.8385 86.9163 -57.0378 439.281 -146.463 105.972 -139.892 -1007.42 ENERGY: 2115900 6356.5027 12184.8779 5010.4289 261.6824 -113672.0643 1347.6481 1.6773 0.0000 35314.4292 -53194.8179 309.4031 -88509.2471 -53006.5265 308.4517 -12158.3679 125.5302 455083.8941 -29.0059 -27.3623 SMD 2116000 -17.4245 -3.6963 -14.8237 0 0 -332.895 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2116000 -10995.3 92.4848 69.0437 92.4848 -11249.1 -473.937 85.8961 -464.036 -12660.8 GPRESSURE: 2116000 1096.16 36.2421 193.536 -163.742 1105.98 -190.583 213.246 -405.838 -699.422 PRESSAVG: 2116000 584.636 27.6027 17.4639 27.6027 438.225 -59.6254 32.5462 -45.3457 -1097.95 GPRESSAVG: 2116000 582.851 11.6345 21.3184 34.4487 436.473 -51.6211 31.8145 -40.2497 -1095.08 TIMING: 2116000 CPU: 19651, 0.0229489/step Wall: 19651, 0.0229489/step, 32.785 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2116000 6396.5743 12166.9177 4967.2526 247.4516 -113540.9248 1361.0653 1.2805 0.0000 35209.9212 -53190.4617 308.4874 -88400.3829 -53013.5602 308.9168 -11635.0739 500.9064 454424.1519 -25.0305 -25.2509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2116000 WRITING COORDINATES TO DCD FILE AT STEP 2116000 WRITING COORDINATES TO RESTART FILE AT STEP 2116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2116000 FINISHED WRITING RESTART VELOCITIES SMD 2116100 -17.0335 -3.12346 -15.357 0 0 -147.998 PRESSURE: 2116100 -11360.8 -77.9005 -45.1865 -77.9005 -11572.7 -59.3995 -38.1901 -50.7264 -13298.3 GPRESSURE: 2116100 798.876 -51.6878 -25.2089 42.6091 512.167 -27.9546 -247.845 84.7648 -1528.17 PRESSAVG: 2116100 630.343 36.4655 24.5734 36.4655 608.486 -214.88 36.7499 -208.036 -1145.38 GPRESSAVG: 2116100 633.155 42.9431 19.4822 39.9219 610.065 -213.505 39.7672 -201.508 -1149.05 ENERGY: 2116100 6273.1556 12337.1167 5053.4265 232.2217 -113522.8561 1078.1415 1.0705 0.0000 35328.0194 -53219.7041 309.5221 -88547.7236 -53032.4970 309.1539 -12077.2831 -72.3770 455195.6477 31.1483 31.3906 SMD 2116200 -17.2809 -3.44694 -15.553 0 0 -80.2629 PRESSURE: 2116200 -11706.4 -75.5824 150.584 -75.5824 -12215.4 -124.687 159.624 -118.224 -13206.8 GPRESSURE: 2116200 364.713 77.5378 227.17 -20.8528 215.172 -32.4243 184.089 -109.58 -1321.13 PRESSAVG: 2116200 608.873 52.9857 175.577 52.9857 493.729 -99.8976 188.27 -97.1201 -1165.67 GPRESSAVG: 2116200 603.555 60.8549 182.851 57.6792 494.596 -112.255 175.784 -101.343 -1159.84 ENERGY: 2116200 6447.2364 12139.4627 5055.8258 282.0998 -113596.7278 1222.7637 1.1645 0.0000 35237.0683 -53211.1066 308.7253 -88448.1749 -53023.0930 309.0109 -12376.2195 -247.0812 455024.3611 -21.0237 -20.5619 SMD 2116300 -17.705 -4.23665 -15.0935 0 0 -240.234 PRESSURE: 2116300 -11597.6 -128.851 -123.732 -128.851 -11676.8 -350.076 -111.698 -339.005 -12987.1 GPRESSURE: 2116300 575.658 -176.863 10.5693 -53.7933 675.347 -191.656 -225.373 6.55738 -1079.6 PRESSAVG: 2116300 669.676 61.8294 71.4761 61.8294 546.914 -35.9523 79.9746 -27.1274 -1129.33 GPRESSAVG: 2116300 677.741 56.1814 68.3801 58.1422 544.416 -27.7629 85.7437 -25.9192 -1130.16 ENERGY: 2116300 6442.5864 12375.7307 5045.7429 247.8132 -113745.3907 1299.3031 0.8095 0.0000 35218.3931 -53115.0118 308.5617 -88333.4049 -52932.7343 309.7274 -12087.1847 57.1349 454894.4130 29.0864 30.6648 SMD 2116400 -17.5814 -5.00741 -15.1468 0 0 -222.071 PRESSURE: 2116400 -11569.7 -314.661 155.792 -314.661 -11694.4 13.5956 167.372 20.3464 -13093.6 GPRESSURE: 2116400 772.346 -57.5387 -220.207 -85.9425 528.706 141.174 -17.1166 -27.4427 -1027.38 PRESSAVG: 2116400 579.5 -17.6067 39.4877 -17.6067 444.914 -109.067 51.2373 -100.971 -1132.16 GPRESSAVG: 2116400 586.249 -18.3765 35.6502 -17.919 442.344 -117.393 46.8607 -94.7472 -1136.41 ENERGY: 2116400 6371.5955 12166.8917 5057.3983 236.0458 -113795.3617 1397.1202 0.9816 0.0000 35289.6517 -53275.6767 309.1860 -88565.3284 -53080.6399 309.3554 -12119.2507 91.2225 454781.4774 -35.9139 -35.9407 SMD 2116500 -17.4937 -5.41347 -15.5324 0 0 -88.4501 PRESSURE: 2116500 -11147.2 -185.47 30.3739 -185.47 -12161.1 -18.8662 39.5607 -13.9477 -13112.1 GPRESSURE: 2116500 1037.35 -88.0463 7.76332 -173.455 148.597 10.186 73.4461 -88.4847 -1238.95 PRESSAVG: 2116500 640.53 -13.9373 23.5098 -13.9373 397.919 -66.5296 34.1305 -62.2129 -1052.78 GPRESSAVG: 2116500 641.232 -13.1348 21.5072 -22.2123 389.882 -60.5086 37.8378 -75.0086 -1055.43 ENERGY: 2116500 6376.4431 12268.6823 5082.9075 250.4320 -113512.2624 1134.7450 0.7263 0.0000 35110.3714 -53287.9549 307.6152 -88398.3262 -53094.4613 308.6062 -12140.1229 -17.6677 455785.7311 -4.7757 -8.1067 SMD 2116600 -17.5858 -5.96693 -15.5462 0 0 -84.008 PRESSURE: 2116600 -11044.7 -226.697 162.594 -226.697 -11687.8 -368.45 172.396 -365.42 -13240.8 GPRESSURE: 2116600 834.043 -11.4411 111.764 -283.108 674.948 -233.123 16.2186 -234.998 -1172.1 PRESSAVG: 2116600 668.055 -77.513 14.6319 -77.513 458.056 -39.3118 24.9785 -35.341 -1139.66 GPRESSAVG: 2116600 664.565 -83.0287 27.0875 -84.8415 468.738 -42.7989 12.8187 -36.1008 -1125.72 ENERGY: 2116600 6373.8966 12517.9224 4984.5099 249.8758 -113790.0187 1162.8569 0.4811 0.0000 35198.5399 -53301.9363 308.3877 -88500.4762 -53121.9201 309.0061 -11991.0911 112.2987 455344.2386 -4.5165 2.5267 SMD 2116700 -17.7394 -5.48666 -15.503 0 0 -99.3693 PRESSURE: 2116700 -11521.6 178.39 259.794 178.39 -12468 -371.699 268.687 -353.792 -13289.5 GPRESSURE: 2116700 523.924 64.1446 270.457 109.286 86.7942 -244.684 244.423 -261.447 -1249.8 PRESSAVG: 2116700 669.79 35.7 16.6553 35.7 404.5 -75.3524 25.6386 -63.8297 -1034.47 GPRESSAVG: 2116700 670.877 41.374 9.00521 45.3145 402.365 -61.8463 37.075 -57.546 -1045.63 ENERGY: 2116700 6421.2499 12276.1768 5028.6355 223.1292 -113678.2813 1270.3287 1.1976 0.0000 35158.3237 -53299.2397 308.0354 -88457.5635 -53124.0491 309.1364 -12426.3836 -213.0258 455633.7440 13.2736 9.2033 SMD 2116800 -17.5634 -4.42636 -15.232 0 0 -193.834 PRESSURE: 2116800 -11347 -92.8521 -61.3635 -92.8521 -11846.2 -217.166 -47.6393 -203.423 -12821.4 GPRESSURE: 2116800 1049.86 30.0337 -80.4517 -158.657 641.257 -115.345 -89.1481 -212.417 -692.264 PRESSAVG: 2116800 728.735 51.5803 -52.7852 51.5803 418.621 -69.5758 -40.9177 -54.4801 -1131.88 GPRESSAVG: 2116800 725.988 54.1418 -41.1211 51.0842 417.869 -77.8992 -45.5819 -56.6305 -1134.89 ENERGY: 2116800 6432.5063 12119.2024 5035.4917 250.1837 -113593.2621 1363.3556 1.3587 0.0000 35042.4727 -53348.6911 307.0204 -88391.1637 -53170.3365 308.6505 -12004.8604 332.9499 456014.4046 5.1602 2.9884 SMD 2116900 -17.0864 -3.72657 -15.0266 0 0 -265.539 PRESSURE: 2116900 -12019.3 49.3549 -38.5909 49.3549 -12110.1 -207.965 -24.0368 -191.127 -13052.1 GPRESSURE: 2116900 491.589 15.291 13.8839 215.413 274.783 -216.998 141.503 -17.714 -1024.6 PRESSAVG: 2116900 670.936 -12.8377 52.5848 -12.8377 315.995 -64.724 70.5798 -52.2358 -897.895 GPRESSAVG: 2116900 669.601 -15.0792 43.5918 -9.17343 316.718 -64.5235 71.0229 -56.1758 -889.064 ENERGY: 2116900 6317.8688 12197.8319 5010.5395 263.4561 -114001.7032 1319.6289 1.6149 0.0000 35466.4906 -53424.2724 310.7353 -88890.7630 -53231.0014 308.5457 -12393.8699 -86.0759 455139.0183 29.6786 32.4183 SMD 2117000 -17.1352 -4.05893 -15.2977 0 0 -171.702 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2117000 -11800.4 102.798 227.683 102.798 -11526.4 -327.795 249.957 -303.647 -12767.7 GPRESSURE: 2117000 679.237 -127.401 150.652 -22.0655 736.172 -175.684 161.559 -254.124 -665.099 PRESSAVG: 2117000 577.152 33.9377 15.7694 33.9377 399.751 -29.871 34.3096 -8.75603 -1035.88 GPRESSAVG: 2117000 573.998 33.879 14.0138 27.6067 396.463 -31.5183 36.0749 -4.01058 -1038.79 TIMING: 2117000 CPU: 19674, 0.022968/step Wall: 19674, 0.022968/step, 32.8059 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2117000 6307.6147 12227.4132 5032.1077 258.8602 -113634.3181 1230.8204 3.3785 0.0000 35265.2320 -53308.8914 308.9720 -88574.1234 -53127.4951 309.0866 -12031.4764 250.1034 455242.5567 -19.6582 -22.7759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2117000 WRITING COORDINATES TO DCD FILE AT STEP 2117000 WRITING COORDINATES TO RESTART FILE AT STEP 2117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2117000 FINISHED WRITING RESTART VELOCITIES SMD 2117100 -16.8358 -5.01585 -16.0539 0 -0 90.6205 PRESSURE: 2117100 -11911.6 22.9175 -218.224 22.9175 -11673.9 -336.878 -202.126 -318.699 -13107.3 GPRESSURE: 2117100 731.602 -101.369 -219.676 118.866 589.857 -336.398 -151.06 -358.779 -1037.39 PRESSAVG: 2117100 567.715 59.6751 44.442 59.6751 526.43 -115.125 63.5846 -91.9743 -1128.25 GPRESSAVG: 2117100 559.023 46.761 40.607 63.5964 523.275 -112.925 65.2707 -99.4694 -1117.83 ENERGY: 2117100 6398.2851 12157.7300 5117.9836 270.7092 -113831.4134 1314.0781 2.2873 0.0000 35196.5639 -53373.7762 308.3704 -88570.3401 -53188.4981 308.3070 -12230.9491 94.6894 454846.7014 -11.3697 -11.8438 SMD 2117200 -16.66 -5.41333 -16.3125 0 -0 180.13 PRESSURE: 2117200 -11565.7 24.1423 -16.7266 24.1423 -12070.8 -335.518 -2.40733 -318.8 -13372.2 GPRESSURE: 2117200 661.1 82.1347 -204.627 67.6927 128.198 -319.331 -51.5498 -295.757 -1362.56 PRESSAVG: 2117200 638.616 21.6824 10.8256 21.6824 431.511 37.8962 26.4324 59.1325 -1098.77 GPRESSAVG: 2117200 644.637 21.9017 10.5123 23.1648 437.406 34.5337 22.5776 61.8621 -1107.29 ENERGY: 2117200 6438.8218 12273.1910 5062.0962 256.0420 -113691.8297 1343.2640 2.2169 0.0000 34989.3292 -53326.8686 306.5547 -88316.1978 -53141.3532 308.6298 -12336.2209 -191.0859 455971.6380 -9.5473 -8.4165 SMD 2117300 -17.319 -5.09043 -15.6725 0 0 -42.5603 PRESSURE: 2117300 -11225.5 183.896 196.088 183.896 -11677.7 -80.946 204.653 -81.5971 -12578.6 GPRESSURE: 2117300 767.867 289.939 -90.5553 224.411 676.439 -161.748 24.3097 68.31 -406.902 PRESSAVG: 2117300 675.707 26.4438 38.9376 26.4438 524.442 -56.4137 52.812 -50.2233 -1193.81 GPRESSAVG: 2117300 675.719 32.6247 41.0497 24.3604 526.753 -53.3969 51.9917 -52.14 -1199.72 ENERGY: 2117300 6298.2214 12291.9344 5091.1922 277.5646 -114069.5413 1629.9005 1.0292 0.0000 35166.2313 -53313.4678 308.1046 -88479.6991 -53126.0679 308.5105 -11827.2829 345.8016 455291.6746 2.1145 0.9188 SMD 2117400 -17.2779 -4.51839 -15.5356 0 0 -90.447 PRESSURE: 2117400 -11936.8 -137.645 331.144 -137.645 -11973.4 21.1413 348.42 25.7369 -13288.5 GPRESSURE: 2117400 171.839 33.5382 121.76 59.1851 414.879 102.395 284.247 -84.4314 -1151.25 PRESSAVG: 2117400 541.446 -32.2714 35.4735 -32.2714 481.355 -24.8499 49.4913 -24.843 -1038.12 GPRESSAVG: 2117400 532.064 -27.1994 34.19 -24.5519 486.247 -25.0108 61.7588 -19.3743 -1027.83 ENERGY: 2117400 6367.9778 12243.4982 5095.4877 268.7022 -113636.2747 1226.1932 1.8884 0.0000 34996.9491 -53435.5781 306.6215 -88432.5272 -53251.2551 308.4456 -12399.5719 -188.1764 456446.4780 -5.1061 -3.1723 SMD 2117500 -17.1667 -4.37485 -15.3941 0 0 -139.979 PRESSURE: 2117500 -11674.7 -348.008 30.6415 -348.008 -11477.5 -34.5791 54.0898 -24.0416 -12775.6 GPRESSURE: 2117500 539.133 -217.568 225.264 -271.264 931.022 57.0392 295.411 -48.8913 -803.856 PRESSAVG: 2117500 474.712 -55.5863 115.904 -55.5863 597.725 11.5567 135.443 20.2542 -1080.92 GPRESSAVG: 2117500 483.668 -56.9875 121.528 -55.0225 593.07 6.73765 128.305 21.4935 -1083.59 ENERGY: 2117500 6333.1540 12176.9767 5027.3066 257.7821 -113736.0251 1379.7418 2.7062 0.0000 35102.6027 -53455.7552 307.5472 -88558.3578 -53271.2071 308.4077 -11975.9251 222.0997 455426.5361 -2.8288 -2.2846 SMD 2117600 -17.2587 -4.56371 -15.5994 0 0 -68.9896 PRESSURE: 2117600 -11299.8 -165.942 -121.39 -165.942 -12138.1 8.98608 -95.3559 30.5206 -12535.3 GPRESSURE: 2117600 845.976 120.902 7.29294 -18.2742 389.017 -20.5679 -12.0904 -0.955293 -515.527 PRESSAVG: 2117600 584.216 -37.4818 61.9722 -37.4818 472.187 -69.8756 86.6138 -55.9213 -1017.17 GPRESSAVG: 2117600 581.009 -38.7615 54.89 -43.4698 471.261 -56.1987 82.6566 -64.2572 -1026.4 ENERGY: 2117600 6371.6710 12221.8335 5028.4567 243.1187 -113726.3036 1350.5204 4.2494 0.0000 35142.7582 -53363.6958 307.8990 -88506.4540 -53181.9767 307.3312 -11991.0798 239.8221 456021.2706 13.0765 8.6224 SMD 2117700 -17.0205 -4.714 -15.662 0 0 -47.604 PRESSURE: 2117700 -11035 -180.176 65.2089 -180.176 -12056.9 -87.1542 94.9165 -79.8607 -13667.2 GPRESSURE: 2117700 660.31 -370.574 23.5449 -257.949 473.157 65.0841 103.365 11.5155 -1208.75 PRESSAVG: 2117700 581.658 -47.45 94.0568 -47.45 369.719 -31.2135 123.147 -19.5357 -946.339 GPRESSAVG: 2117700 589.621 -47.0182 93.808 -45.4365 358.412 -45.6819 129.37 -13.1176 -936.476 ENERGY: 2117700 6392.6436 12186.5361 4969.7789 253.1189 -113599.7078 1313.5529 3.7790 0.0000 35160.0750 -53320.2233 308.0507 -88480.2983 -53137.6573 308.4019 -12252.9997 -25.0937 455965.7960 1.6793 3.8521 SMD 2117800 -16.9813 -5.12306 -15.8985 0 -0 34.2276 PRESSURE: 2117800 -11502.5 199.683 -96.2341 199.683 -12125.1 -240.98 -74.56 -238.039 -13198.4 GPRESSURE: 2117800 430.742 64.5601 -48.2002 104.661 117.537 29.8685 -90.7723 38.6564 -1074.07 PRESSAVG: 2117800 625.749 106.631 2.45447 106.631 428.221 -16.1003 27.8318 -8.42945 -1085.93 GPRESSAVG: 2117800 626.996 111.034 12.6114 95.8646 436.59 -9.83981 27.0191 -3.29221 -1090.98 ENERGY: 2117800 6282.5507 12246.9250 4979.0659 235.4381 -113486.6801 1240.3135 2.2995 0.0000 35134.2793 -53365.8081 307.8247 -88500.0874 -53175.3880 308.4711 -12275.3603 -175.2633 456212.3029 -10.6539 -9.1306 SMD 2117900 -17.0349 -4.71792 -16.1147 0 -0 108.976 PRESSURE: 2117900 -11002.9 146.879 435.333 146.879 -12102.5 356.881 462.249 361.285 -13357.8 GPRESSURE: 2117900 1236.33 187.538 186.9 45.4264 163.505 197.851 243.168 187.811 -1093.49 PRESSAVG: 2117900 584.526 91.5689 163.807 91.5689 592.747 49.1888 187.451 54.1033 -1147.36 GPRESSAVG: 2117900 582.385 89.5251 161.631 102.729 590.295 51.234 194.507 52.8652 -1138.24 ENERGY: 2117900 6381.6983 12242.4941 5014.8954 264.1990 -113459.4020 1283.0056 3.8407 0.0000 34934.7670 -53334.5017 306.0767 -88269.2688 -53148.2384 307.8179 -12154.4161 102.1159 456482.9847 9.9720 11.4794 SMD 2118000 -17.425 -4.66279 -15.5927 0 0 -72.7147 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2118000 -11997.8 -91.2931 239.082 -91.293 -11747.9 85.118 259.226 90.0501 -13703.5 GPRESSURE: 2118000 198.851 31.534 171.048 168.577 312.893 -54.985 -28.2507 -80.2388 -1289.75 PRESSAVG: 2118000 651.222 83.9694 124.385 83.9694 492.98 29.4253 150.635 33.9087 -1138.51 GPRESSAVG: 2118000 657.284 80.0651 116.293 75.6428 491.234 27.7237 141.468 24.4802 -1143.32 TIMING: 2118000 CPU: 19698, 0.0239794/step Wall: 19698, 0.0239794/step, 34.244 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2118000 6399.1640 12321.6001 5045.9639 245.8485 -113623.9773 1212.7161 2.5084 0.0000 35210.9175 -53185.2587 308.4962 -88396.1762 -52996.4889 308.7966 -12483.0597 -259.3364 456160.5260 1.8962 1.7320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2118000 WRITING COORDINATES TO DCD FILE AT STEP 2118000 WRITING COORDINATES TO RESTART FILE AT STEP 2118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2118000 FINISHED WRITING RESTART VELOCITIES SMD 2118100 -17.916 -5.07813 -15.7078 0 0 -33.0808 PRESSURE: 2118100 -11516.7 243.989 336.583 243.989 -11538.7 -40.9302 355.087 -45.7201 -12676.8 GPRESSURE: 2118100 933.606 318.405 204.778 346.559 758.827 -61.0331 356.202 -177.786 -532.733 PRESSAVG: 2118100 574.496 9.58197 56.466 9.58197 579.424 -13.6291 75.7948 -12.4617 -1150.67 GPRESSAVG: 2118100 566.952 7.07396 68.7936 13.4487 586.013 -21.3099 75.4761 -1.80697 -1150.51 ENERGY: 2118100 6337.3848 12275.2721 4977.1955 234.6653 -113797.4598 1501.1894 1.9000 0.0000 35348.0387 -53121.8139 309.6975 -88469.8526 -52939.1693 309.0328 -11910.7687 386.5670 454823.5919 1.0841 0.8177 SMD 2118200 -17.7964 -5.56838 -16.1958 0 -0 136.093 PRESSURE: 2118200 -12289.2 170.121 237.31 170.121 -11646.7 -25.8247 250.989 -21.6901 -13532.3 GPRESSURE: 2118200 371.112 -13.9062 228.962 75.2444 718.559 -82.3748 262.237 -164.639 -1306.46 PRESSAVG: 2118200 512.927 9.18292 91.3726 9.18292 554.08 65.0059 108.604 69.148 -1090.52 GPRESSAVG: 2118200 526.171 13.3548 82.1731 6.27332 549.574 72.1744 105.955 69.6451 -1095.31 ENERGY: 2118200 6296.2819 12340.6066 4997.5706 241.2478 -113123.7026 943.9232 1.8378 0.0000 35237.6823 -53064.5524 308.7307 -88302.2348 -52878.5995 309.5596 -12489.3981 -72.2624 456141.8693 -7.8371 -6.5204 SMD 2118300 -17.4897 -5.33607 -16.2928 0 -0 169.454 PRESSURE: 2118300 -12044.9 331.148 -117.055 331.148 -11781.2 -277.856 -104.616 -270.53 -13641.3 GPRESSURE: 2118300 378.164 240.061 -4.83388 370.813 442.535 -289.038 -100.258 -240.301 -1434.76 PRESSAVG: 2118300 527.511 105.409 61.7154 105.409 646.294 -63.7218 74.8788 -55.6774 -1157.82 GPRESSAVG: 2118300 514.09 100.583 70.4052 106.321 651.081 -70.1924 81.821 -56.2487 -1162.83 ENERGY: 2118300 6321.0500 12335.6427 5022.3185 238.3950 -113066.5746 932.7510 1.9780 0.0000 35207.7276 -53006.7117 308.4682 -88214.4393 -52816.3666 309.1934 -12489.1395 -204.6865 456057.5880 5.3271 0.7793 SMD 2118400 -17.7161 -5.10666 -15.842 0 -0 12.5222 PRESSURE: 2118400 -11576.1 159.055 -320.212 159.055 -11572.5 155.587 -305.202 160.825 -13313.3 GPRESSURE: 2118400 518.823 12.0459 -182.71 104.446 620.496 -319.522 -270.756 44.9161 -1124.44 PRESSAVG: 2118400 555.095 -76.5026 143.203 -76.5026 595.61 2.23926 155.871 4.71185 -1147.05 GPRESSAVG: 2118400 548.525 -76.3707 136.072 -80.0633 594.941 10.1788 153.451 0.316241 -1142.95 ENERGY: 2118400 6362.2521 12370.3589 4985.9266 248.6897 -113581.6941 1162.9680 1.6417 0.0000 35454.6642 -52995.1930 310.6317 -88449.8572 -52808.3791 309.2497 -12153.9557 4.9605 455460.7579 1.2179 0.1709 SMD 2118500 -17.4156 -5.08264 -16.0829 0 -0 95.85 PRESSURE: 2118500 -12151.2 139.508 -189.89 139.508 -11468.5 251.919 -174.393 266.744 -14001.8 GPRESSURE: 2118500 153.952 1.49851 -193.258 -23.3883 553.153 192.606 -47.4317 71.7939 -1691.52 PRESSAVG: 2118500 628.463 -19.3017 66.2751 -19.3017 609.781 104.831 82.1365 115.986 -1202.06 GPRESSAVG: 2118500 634.563 -7.90338 70.9103 -12.2483 615.249 110.182 84.7398 107.273 -1200.43 ENERGY: 2118500 6451.1745 12346.9408 5048.5074 239.3583 -113397.6858 1018.9026 4.2895 0.0000 35318.1364 -52970.3763 309.4355 -88288.5127 -52788.0136 310.3483 -12540.5229 -328.1387 455230.2261 12.0617 16.4600 SMD 2118600 -17.4719 -4.78625 -16.5558 0 -0 259.776 PRESSURE: 2118600 -11553.9 -222.838 24.4755 -222.838 -11348.1 316.108 30.6108 328.527 -13652.6 GPRESSURE: 2118600 476.039 -366.534 148.378 -276.517 482.927 355.995 72.95 456.267 -1566.99 PRESSAVG: 2118600 579.9 21.7653 80.0571 21.7653 803.669 74.9359 88.8085 90.319 -1335.3 GPRESSAVG: 2118600 588.577 16.8432 77.9789 19.2099 794.365 70.0154 82.7753 108.674 -1343.37 ENERGY: 2118600 6479.1494 12138.0694 5116.3103 253.7374 -113272.3137 955.1155 2.2105 0.0000 35421.4838 -52906.2373 310.3410 -88327.7211 -52725.0778 310.2374 -12184.8519 -202.6740 454655.7068 16.0886 13.1909 SMD 2118700 -17.5471 -4.61701 -16.6543 0 -0 293.639 PRESSURE: 2118700 -11295.7 -261.252 -177.68 -261.252 -11020.4 -68.6527 -168.951 -57.0179 -13000 GPRESSURE: 2118700 1042.74 -390.989 200.845 -260.996 1115.82 -97.4358 69.001 -53.3034 -923.762 PRESSAVG: 2118700 605.597 -40.0446 -1.84056 -40.0446 714.159 16.7098 4.89226 26.9544 -1410.18 GPRESSAVG: 2118700 594.513 -43.7517 -1.37803 -46.3739 727.235 18.7704 10.2793 14.9299 -1398.46 ENERGY: 2118700 6403.9205 12409.3985 5060.6327 256.2216 -113264.8157 1016.0512 1.3644 0.0000 35096.0013 -53021.2256 307.4893 -88117.2268 -52840.7289 309.5329 -11772.0299 411.5994 453957.6762 -30.1416 -25.5706 SMD 2118800 -17.4645 -4.72453 -16.1863 0 -0 130.724 PRESSURE: 2118800 -11774.7 58.8962 -252.847 58.8962 -11655.5 -157.883 -238.333 -142.289 -13177.7 GPRESSURE: 2118800 502.446 52.1124 -158.539 62.5751 471.105 -139.637 -134.926 84.2282 -1099.78 PRESSAVG: 2118800 520.226 -21.1226 29.6947 -21.1226 732.853 -65.549 41.2414 -49.3296 -1231.89 GPRESSAVG: 2118800 523.126 -18.6569 30.0642 -5.00491 720.971 -64.7921 34.4161 -41.0619 -1230.31 ENERGY: 2118800 6359.5281 12454.6835 5053.2972 253.2232 -113577.3434 1276.9863 1.8904 0.0000 35217.3070 -52960.4276 308.5521 -88177.7346 -52777.5301 309.4535 -12202.6432 -42.0765 453736.4737 7.0645 4.5946 SMD 2118900 -17.3992 -4.8509 -15.818 0 -0 2.4392 PRESSURE: 2118900 -11884.6 -310.609 103.129 -310.609 -11665.7 45.3685 119.912 51.4808 -13025.8 GPRESSURE: 2118900 361.403 -121.188 184.477 -114.103 535.847 186.215 362.858 185.837 -933.326 PRESSAVG: 2118900 523.84 28.0274 22.3056 28.0274 618.167 40.1949 38.9832 49.1936 -1100.93 GPRESSAVG: 2118900 526.429 30.0895 15.9656 24.3076 621.423 43.1428 44.2491 49.2775 -1115.33 ENERGY: 2118900 6383.4690 12268.1802 5040.4565 257.3721 -113099.2453 892.2857 1.9953 0.0000 35327.7334 -52927.7531 309.5196 -88255.4865 -52738.8445 309.1892 -12192.0227 -12.0254 455001.2640 13.6931 10.8398 SMD 2119000 -16.7331 -4.98841 -15.8018 0 0 -3.53517 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2119000 -12138.5 -241.784 -86.4731 -241.784 -11939.9 141.243 -62.3429 143.939 -14216.8 GPRESSURE: 2119000 109.682 -71.7097 -41.6376 8.13692 167.476 291.267 -30.563 87.8323 -1910.5 PRESSAVG: 2119000 455.721 -3.01656 -33.9677 -3.01656 661.222 -41.7643 -15.8281 -37.3609 -1078.57 GPRESSAVG: 2119000 454.768 -11.5393 -27.8079 -4.93749 664.138 -53.2912 -12.0151 -38.3772 -1072.04 TIMING: 2119000 CPU: 19721, 0.0229836/step Wall: 19721, 0.0229836/step, 32.8155 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2119000 6410.7185 12365.2916 5085.8232 247.8910 -113387.6539 1038.2394 2.9541 0.0000 35292.7243 -52944.0118 309.2129 -88236.7361 -52756.4761 310.2068 -12765.1006 -544.4472 453911.7326 12.7927 15.6232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2119000 WRITING COORDINATES TO DCD FILE AT STEP 2119000 WRITING COORDINATES TO RESTART FILE AT STEP 2119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2119000 FINISHED WRITING RESTART VELOCITIES SMD 2119100 -17.1838 -4.76896 -16.0564 0 -0 84.5596 PRESSURE: 2119100 -11738.9 -522.329 -230.858 -522.329 -11284.2 -466.774 -202.005 -462.73 -13154.9 GPRESSURE: 2119100 822.033 -346.493 -115.965 -107.72 653.757 -63.0228 -67.104 -246.07 -1183.82 PRESSAVG: 2119100 564.025 -24.1235 77.8891 -24.1235 725.248 3.80556 103.223 6.86281 -1339.94 GPRESSAVG: 2119100 561.94 -30.9517 81.0772 -27.8531 718.628 11.7872 96.8768 -0.159137 -1332.88 ENERGY: 2119100 6298.9579 12187.8766 5039.8296 254.7979 -113536.1229 1295.7097 4.1633 0.0000 35409.2696 -53045.5183 310.2340 -88454.7879 -52849.1658 309.3602 -12059.3013 97.3251 454967.4819 -16.8882 -17.4358 SMD 2119200 -17.5416 -4.83998 -16.438 0 -0 216.769 PRESSURE: 2119200 -11689.6 -145.74 467.896 -145.74 -11342.5 137.331 498.965 142 -13508.5 GPRESSURE: 2119200 603.52 -111.665 271.219 -24.7674 675.546 26.1831 188.734 290.536 -1501.54 PRESSAVG: 2119200 527.144 66.0275 38.846 66.0275 629.677 -4.2204 68.6285 0.282864 -1058.56 GPRESSAVG: 2119200 532.787 79.2991 22.5408 62.0955 633.659 -3.44371 77.9246 7.4996 -1061.73 ENERGY: 2119200 6303.4805 12341.3025 4958.7205 271.3174 -113438.3113 1164.4636 5.4883 0.0000 35274.3590 -53119.1795 309.0520 -88393.5385 -52934.5938 309.9423 -12180.1915 -74.1580 455038.4129 32.7541 34.9047 LDB: ============= START OF LOAD BALANCING ============== 19733.2 LDB: ============== END OF LOAD BALANCING =============== 19733.2 SMD 2119300 -17.8984 -5.14059 -16.0379 0 -0 77.4485 PRESSURE: 2119300 -11901.4 -210.459 257.637 -210.459 -11472.3 285.145 280.954 295.597 -13531.4 GPRESSURE: 2119300 571.658 -241.974 261.457 -150.839 772.496 198.729 92.7189 382.812 -1467.88 PRESSAVG: 2119300 487.499 77.6357 65.2715 77.6357 583.711 35.4569 93.5808 43.1827 -1083.57 GPRESSAVG: 2119300 493.58 67.5431 74.1141 84.6872 589.894 23.0722 78.0227 49.527 -1086.06 ENERGY: 2119300 6380.2679 12252.9966 5012.3841 242.5068 -113608.1955 1224.7535 3.4553 0.0000 35349.0617 -53142.7697 309.7065 -88491.8315 -52952.9968 309.8684 -12301.7074 -41.2408 454399.0757 -4.1197 -0.8606 LDB: ============= START OF LOAD BALANCING ============== 19735.5 LDB: TIME 19735.5 LOAD: AVG 1.50686 MAX 1.55883 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22283 LDB: TIME 19735.5 LOAD: AVG 1.50686 MAX 1.55883 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22283 LDB: ============== END OF LOAD BALANCING =============== 19735.5 SMD 2119400 -17.5964 -5.32943 -15.8233 0 -0 2.52177 PRESSURE: 2119400 -12113.1 286.616 -442.059 286.616 -11580 -171.578 -419.407 -164.087 -12955.1 GPRESSURE: 2119400 395.302 283.742 -200.091 350.976 768.613 -207.574 -161.796 -17.5256 -977.367 PRESSAVG: 2119400 585.356 84.295 30.1545 84.295 615.527 38.301 51.4342 50.3254 -1175.07 GPRESSAVG: 2119400 582.438 89.8025 33.6643 79.0764 613.836 37.3491 59.105 48.6595 -1170.44 ENERGY: 2119400 6411.3821 12322.7299 5057.7664 259.0209 -113707.8876 1183.1193 3.0077 0.0000 35275.5629 -53195.2985 309.0625 -88470.8614 -53008.0528 309.7821 -12216.0534 62.1827 454248.7722 8.6055 8.6118 SMD 2119500 -17.9416 -5.25112 -15.6421 0 0 -60.7678 PRESSURE: 2119500 -12134.5 184.846 29.6862 184.846 -12313 393.537 52.8552 392.566 -12811.9 GPRESSURE: 2119500 333.825 95.4738 75.2867 226.703 193.774 94.6817 -98.0428 -120.322 -635.51 PRESSAVG: 2119500 506.88 84.3416 -5.12383 84.3416 499.339 -130.681 16.2147 -124.477 -1073.61 GPRESSAVG: 2119500 502.952 91.9088 -7.57644 82.2877 495.4 -124.79 21.8229 -138.127 -1066.91 ENERGY: 2119500 6423.5308 12367.1737 5046.3904 235.4951 -113487.9319 1113.6291 2.4654 0.0000 35035.4119 -53263.8355 306.9585 -88299.2474 -53084.7338 309.4220 -12419.8385 -35.9702 454034.7919 -22.4627 -22.8512 SMD 2119600 -17.9443 -5.21489 -15.6461 0 0 -59.7202 PRESSURE: 2119600 -12203.1 629.115 216.92 629.115 -11487.5 -85.8685 235.664 -92.5343 -13426.3 GPRESSURE: 2119600 485.397 548.589 44.0777 483.297 722.95 -248.255 254.28 -138.509 -1075.93 PRESSAVG: 2119600 619.557 92.0316 119.295 92.0316 618.651 -55.473 142.761 -59.0718 -1244.47 GPRESSAVG: 2119600 617.25 83.4882 124.724 97.3595 627.024 -47.0419 126.528 -56.4394 -1250.7 ENERGY: 2119600 6515.1897 12227.8510 5057.4350 245.5884 -113715.6907 1299.7804 1.6309 0.0000 35121.5054 -53246.7100 307.7128 -88368.2155 -53067.1454 309.3949 -12372.3158 44.1390 454504.4217 -2.0878 -2.1434 SMD 2119700 -17.897 -4.82695 -15.8174 0 0 -0.539943 PRESSURE: 2119700 -12304.6 213.512 230.917 213.512 -11728.3 -400.517 248.7 -407.407 -13183.1 GPRESSURE: 2119700 197.089 388.555 77.7726 203.633 472.413 -313.422 191.703 -364.246 -1302.74 PRESSAVG: 2119700 677.575 72.6606 87.8831 72.6606 585.946 -99.4825 113.767 -109.138 -1237.05 GPRESSAVG: 2119700 675.328 73.3366 76.5346 75.761 576.716 -101.977 121.058 -100.638 -1244.4 ENERGY: 2119700 6387.4014 12277.9680 5041.3282 254.2421 -113510.5957 1200.1668 1.4772 0.0000 35134.6032 -53213.4086 307.8275 -88348.0119 -53031.1728 308.8581 -12405.3053 -211.0807 455315.1402 8.8225 2.5473 SMD 2119800 -17.2544 -4.1058 -16.0483 0 -0 79.3088 PRESSURE: 2119800 -11661.4 -163.756 93.9931 -163.756 -11838.8 134.776 106.868 125.241 -13172.6 GPRESSURE: 2119800 624.224 72.3805 -68.2968 -78.2386 419.446 5.37105 -77.7989 0.955002 -1108.69 PRESSAVG: 2119800 646.1 43.8317 46.5237 43.8317 611.939 -128.892 60.954 -130.114 -1228.08 GPRESSAVG: 2119800 650.843 51.7401 49.0241 43.6875 613.682 -133.21 72.2864 -128.609 -1225.89 ENERGY: 2119800 6469.2258 12072.0124 5020.7203 238.0942 -113470.3777 1189.7716 1.6169 0.0000 35220.5872 -53258.3492 308.5809 -88478.9365 -53076.7079 308.5894 -12224.2775 -21.6726 454824.2949 9.9865 12.8779 SMD 2119900 -17.3902 -3.64651 -15.838 0 -0 5.91853 PRESSURE: 2119900 -11521.9 121.729 387.169 121.729 -11435.8 -261.481 408.668 -266.206 -13016.2 GPRESSURE: 2119900 843.451 215.734 224.816 80.7773 767.688 6.92481 215.021 -224.066 -715.312 PRESSAVG: 2119900 685.741 9.82375 169.325 9.82375 655.211 -156.333 189.315 -164.902 -1321.23 GPRESSAVG: 2119900 689.499 1.53597 185.507 5.29967 650.665 -149.171 167.788 -172.303 -1312.26 ENERGY: 2119900 6382.5642 12341.0152 5037.5103 244.7059 -113857.1183 1434.0630 1.9922 0.0000 35155.9089 -53259.3587 308.0142 -88415.2676 -53080.3336 309.8338 -11991.3053 298.6088 453952.6457 6.5730 9.3011 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2120000 -17.1907 -4.16993 -15.7092 0 0 -39.1935 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2120000 -12044.9 -100.266 246.044 -100.266 -11101.4 73.8787 264.18 65.7823 -13616.5 GPRESSURE: 2120000 662.261 -133.633 -71.8989 5.37755 1016.37 177.171 -22.0944 84.7187 -1376.63 PRESSAVG: 2120000 646.387 28.6672 161.791 28.6672 628.55 -66.5748 181.67 -74.4507 -1274.51 GPRESSAVG: 2120000 644.39 37.9373 145.48 26.7572 632.833 -71.2531 196.845 -78.0827 -1285.16 TIMING: 2120000 CPU: 19744, 0.0230098/step Wall: 19744, 0.0230098/step, 32.8465 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120000 6289.0242 12270.7363 5054.9635 243.4773 -113377.1694 1153.0554 1.8853 0.0000 35054.2685 -53309.7590 307.1237 -88364.0275 -53125.4717 308.9582 -12254.2783 100.6673 454857.8528 0.1436 -2.6453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2120000 WRITING COORDINATES TO DCD FILE AT STEP 2120000 WRITING COORDINATES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART VELOCITIES SMD 2120100 -16.8956 -5.26764 -15.7937 0 0 -10.1855 PRESSURE: 2120100 -11683.7 -325.602 235.865 -325.602 -11451.6 101.836 254.596 99.2981 -13414.8 GPRESSURE: 2120100 922.628 -116.857 118.044 -225.675 439.95 76.3652 271.2 3.9324 -1238.23 PRESSAVG: 2120100 706.987 -20.6309 73.2388 -20.6309 669.278 -145.953 89.2767 -151.498 -1400.49 GPRESSAVG: 2120100 708.178 -22.6523 74.7765 -16.816 666.515 -146.765 90.0446 -132.69 -1398.16 ENERGY: 2120100 6260.1036 12208.5947 4971.2752 244.7753 -113437.2939 1127.7356 1.9220 0.0000 35359.5535 -53263.3340 309.7984 -88622.8874 -53073.8678 308.2624 -12183.3773 41.4504 455012.8382 -8.0745 -7.8215 SMD 2120200 -17.2319 -5.55433 -15.7479 0 0 -26.4495 PRESSURE: 2120200 -12169.1 -70.515 118.387 -70.515 -11366.8 -372.878 141.45 -364.365 -13827.8 GPRESSURE: 2120200 205.648 -29.6302 -126.085 163.984 587.989 -193.534 107.034 -309.713 -1565.26 PRESSAVG: 2120200 684.204 -3.93715 175.909 -3.93715 572.667 -50.237 198.525 -45.2787 -1240.29 GPRESSAVG: 2120200 673.058 -0.889835 177.87 0.703932 572.157 -46.4022 197.409 -61.2781 -1239.73 ENERGY: 2120200 6407.9481 12209.1121 5022.8276 251.0884 -113228.4610 929.4405 2.7299 0.0000 35215.2727 -53190.0417 308.5343 -88405.3145 -53003.3566 309.1727 -12454.5618 -257.2090 455721.4311 5.5273 1.8270 SMD 2120300 -17.5557 -5.61766 -15.9448 0 -0 41.6332 PRESSURE: 2120300 -11187.8 -168.849 238.226 -168.849 -10960.3 -208.04 257.947 -193.64 -13167.7 GPRESSURE: 2120300 1244.92 -106.775 303.018 -61.5717 1167.12 -201.522 220.449 18.9039 -961.984 PRESSAVG: 2120300 642.434 79.4262 130.472 79.4262 528.818 -40.9125 151.51 -31.3086 -1149.77 GPRESSAVG: 2120300 641.769 73.9072 129.858 82.113 534.8 -48.3845 150.475 -20.4575 -1155.38 ENERGY: 2120300 6351.5765 12302.9597 5041.1441 251.9122 -113475.7040 1226.3865 2.6272 0.0000 35133.3792 -53165.7186 307.8168 -88299.0978 -52973.2754 308.8251 -11771.9259 483.3541 454921.4469 7.1620 7.0619 SMD 2120400 -17.8639 -6.04633 -15.7029 0 0 -42.7537 PRESSURE: 2120400 -11739.7 98.148 71.0209 98.148 -11404.3 -244.801 91.3085 -226.904 -13628.7 GPRESSURE: 2120400 397.695 232.917 12.8761 97.2918 433.464 -116.609 147.594 -205.556 -1537.12 PRESSAVG: 2120400 684.723 51.4023 23.223 51.4023 466.182 -102.515 40.8526 -87.6637 -1219.17 GPRESSAVG: 2120400 686.423 46.717 27.3608 45.3909 453.109 -99.3898 40.8054 -100.301 -1213.32 ENERGY: 2120400 6394.2063 12178.0932 5012.7821 246.5656 -113361.2622 1195.4809 2.5580 0.0000 35213.8771 -53117.6988 308.5221 -88331.5760 -52929.8811 308.5835 -12257.5865 -235.3187 455717.8064 -22.7556 -24.5956 SMD 2120500 -17.1956 -5.99605 -15.8376 0 -0 3.67793 PRESSURE: 2120500 -11199.5 256.01 329.331 256.01 -11136.2 -131.39 341.784 -115.611 -13358.9 GPRESSURE: 2120500 779.546 252.267 295.292 112.302 520.905 -96.0328 113.706 -111.187 -1264.05 PRESSAVG: 2120500 643.568 96.3034 91.6321 96.3034 534.485 -6.25428 108.717 9.80404 -1125.69 GPRESSAVG: 2120500 639.938 102.975 80.1802 92.8634 541.482 -5.83915 111.701 24.6382 -1127.46 ENERGY: 2120500 6365.1163 12277.7846 4985.8047 243.9299 -113336.5809 1126.6603 1.5840 0.0000 35203.7383 -53131.9629 308.4333 -88335.7013 -52946.0912 308.5734 -11898.1757 12.1330 455552.5091 17.4539 17.9881 SMD 2120600 -17.0281 -5.41876 -16.015 0 -0 64.9702 PRESSURE: 2120600 -11384.4 528.008 411.041 528.008 -11428.8 455.46 416.97 473.279 -13253.7 GPRESSURE: 2120600 565.45 0.576809 514.474 251.424 479.569 398.471 176.662 407.698 -1165.97 PRESSAVG: 2120600 670.288 137.374 224.572 137.374 561.432 71.4819 234.275 90.2552 -1262.64 GPRESSAVG: 2120600 681.828 130.739 237.272 140.575 570.3 66.4222 229.454 87.4563 -1260.73 ENERGY: 2120600 6363.2751 12184.0603 5100.5497 258.5042 -113339.5596 1009.0162 1.8232 0.0000 35208.1704 -53214.1604 308.4721 -88422.3308 -53024.5976 309.3724 -12022.3007 -40.3183 455434.6987 -10.3072 -2.8671 SMD 2120700 -17.1279 -4.78297 -16.1466 0 -0 110.333 PRESSURE: 2120700 -11068.7 306.59 110.913 306.59 -12152.3 182.455 117.338 188.818 -13589.9 GPRESSURE: 2120700 996.285 15.0476 4.30942 189.783 147.464 179.636 -53.8795 113.18 -1449.78 PRESSAVG: 2120700 684.273 140.136 60.7658 140.136 542.069 51.4832 67.0632 60.8126 -1225.8 GPRESSAVG: 2120700 681.928 133.74 57.0037 144.47 540.986 63.3526 67.8331 37.1314 -1218.08 ENERGY: 2120700 6366.3555 12274.3990 5002.1615 239.4387 -113478.0387 1173.6924 0.7987 0.0000 35214.0665 -53207.1263 308.5238 -88421.1928 -53020.7484 309.9842 -12270.2828 -102.0104 454800.6903 0.1795 1.6111 SMD 2120800 -17.3409 -4.13905 -15.9061 0 -0 26.4261 PRESSURE: 2120800 -11179.1 526.971 477.82 526.971 -12339.2 -238.229 485.637 -236.161 -12970.7 GPRESSURE: 2120800 950.713 226.831 215.995 118.333 377.217 -224.82 187.501 -73.8589 -976.848 PRESSAVG: 2120800 844.342 86.8467 96.186 86.8467 380.504 17.2743 104.01 22.2904 -1185.25 GPRESSAVG: 2120800 852.026 91.6727 90.8037 89.9184 376.715 11.8956 95.7275 38.4329 -1184.79 ENERGY: 2120800 6329.4034 12253.5472 5003.2506 251.4734 -113498.7733 1171.2296 1.2584 0.0000 35287.3217 -53201.2890 309.1656 -88488.6107 -53018.4973 309.5086 -12162.9727 117.0275 455520.2310 13.1970 14.6507 SMD 2120900 -17.2841 -3.65783 -15.6941 0 0 -47.5443 PRESSURE: 2120900 -11339.5 532.941 384.595 532.941 -12768.2 -196.147 400.746 -187.215 -13470.6 GPRESSURE: 2120900 933.093 312.014 265.65 402.177 -59.1949 -146.28 178.307 -291.031 -1221.98 PRESSAVG: 2120900 819.819 198.842 52.2072 198.842 299.262 -29.2149 65.6654 -22.6598 -1077.03 GPRESSAVG: 2120900 821.739 205.965 51.9581 191.811 304.722 -30.7102 73.8429 -18.8079 -1087.39 ENERGY: 2120900 6345.1534 12315.0662 5050.8562 254.5593 -113843.0050 1465.9208 1.6579 0.0000 35188.1313 -53221.6598 308.2965 -88409.7911 -53036.6946 309.6597 -12526.0862 -116.0259 455783.4569 14.0183 13.0239 SMD 2121000 -17.1566 -4.04377 -15.4162 0 0 -144.436 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2121000 -11385.7 695.185 31.3551 695.185 -12277.6 392.403 44.258 399.351 -13390.7 GPRESSURE: 2121000 906.261 316.067 8.35615 249.028 386.329 392.014 -41.1862 241.225 -1218.48 PRESSAVG: 2121000 753.853 218.31 89.0753 218.31 510.664 -76.577 103.818 -65.8058 -1266.44 GPRESSAVG: 2121000 739.626 220.355 96.7445 213.791 508.803 -64.7403 98.1473 -71.1136 -1267.99 TIMING: 2121000 CPU: 19767.1, 0.0230706/step Wall: 19767.1, 0.0230706/step, 32.9269 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2121000 6292.6072 12222.4549 5043.7919 257.4579 -113444.5224 1289.7789 1.1315 0.0000 35056.3895 -53280.9106 307.1423 -88337.3001 -53096.3614 308.2995 -12351.3370 24.7032 456424.9898 -0.6394 -6.5198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2121000 WRITING COORDINATES TO DCD FILE AT STEP 2121000 WRITING COORDINATES TO RESTART FILE AT STEP 2121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2121000 FINISHED WRITING RESTART VELOCITIES SMD 2121100 -17.2913 -4.30968 -15.0059 0 0 -287.315 PRESSURE: 2121100 -11734.5 462.872 -64.3912 462.872 -12464.7 -233.362 -51.0522 -233.923 -13505.2 GPRESSURE: 2121100 437.137 43.8212 -0.668202 104.163 219.358 -75.3642 92.6349 -268.491 -1334.87 PRESSAVG: 2121100 834.017 186.052 -19.6154 186.052 411.176 -6.08412 -7.3178 -2.68408 -1153.08 GPRESSAVG: 2121100 833.663 187.527 -12.9925 178.789 407.625 -11.3388 0.326354 -7.28622 -1153.37 ENERGY: 2121100 6342.9482 12226.1594 5066.4579 260.9889 -113326.5943 1080.1894 1.2812 0.0000 35070.1622 -53278.4072 307.2629 -88348.5694 -53090.4144 307.9926 -12568.1042 -226.1249 455851.6692 30.7036 29.3074 SMD 2121200 -17.3035 -4.40213 -14.9696 0 0 -300.286 PRESSURE: 2121200 -11644.9 367.749 -57.8943 367.749 -11521.1 142.291 -41.7958 144.651 -13124.5 GPRESSURE: 2121200 551.303 354.409 60.0726 347.569 546.244 66.4559 -35.0256 99.9627 -1190.28 PRESSAVG: 2121200 684.43 176.44 103.133 176.44 387.005 -52.8986 118.393 -52.9556 -1157.46 GPRESSAVG: 2121200 691.128 176.719 97.2013 201.346 382.662 -54.8757 113.899 -39.746 -1151.49 ENERGY: 2121200 6361.3067 12275.9396 5066.9127 247.8275 -113480.7473 1255.0389 1.2406 0.0000 35061.9473 -53210.5340 307.1910 -88272.4813 -53026.5178 308.1789 -12096.8282 -30.9106 455377.9706 -28.6759 -25.8984 SMD 2121300 -16.866 -4.45472 -15.1889 0 0 -224.451 PRESSURE: 2121300 -10969 -72.4443 206.762 -72.4443 -11718.7 259.081 216.522 258.166 -12121 GPRESSURE: 2121300 918.01 71.3582 233.225 26.1703 377.921 93.5637 144.38 12.114 -531.185 PRESSAVG: 2121300 741.259 211.12 145.791 211.12 394.77 56.3097 156.211 54.1497 -1147.78 GPRESSAVG: 2121300 733.376 209.164 146.355 200.2 400.109 50.03 150.13 53.3964 -1145.66 ENERGY: 2121300 6203.5757 12284.1227 5059.6579 252.0073 -113347.9028 1257.9517 1.0108 0.0000 35125.9691 -53163.6076 307.7519 -88289.5767 -52974.2365 307.8486 -11602.8865 254.9152 455410.3537 -3.9154 -4.0591 SMD 2121400 -17.2283 -4.66459 -15.3367 0 0 -173.448 PRESSURE: 2121400 -11455.7 254.478 345.447 254.478 -12197.4 -224.012 354.524 -224.356 -13690.2 GPRESSURE: 2121400 729.849 243.185 115.452 315.179 421.31 -194.902 236.476 -236.579 -1435.78 PRESSAVG: 2121400 725.773 175.674 135.181 175.674 391.969 13.5694 143.575 16.1129 -1085.06 GPRESSAVG: 2121400 730.763 180.469 133.545 165.159 403.074 23.7189 149.413 14.5494 -1082.82 ENERGY: 2121400 6374.9960 12249.7724 5042.8598 261.2793 -113717.0504 1166.0383 0.8660 0.0000 35368.9169 -53252.3216 309.8805 -88621.2385 -53062.0513 309.0304 -12447.7741 -94.8749 454839.5283 10.8950 17.0063 SMD 2121500 -17.6815 -4.49736 -15.7478 0 0 -30.9728 PRESSURE: 2121500 -11502.7 155.828 -95.7381 155.828 -12562.3 120.075 -87.9441 126.075 -13388.8 GPRESSURE: 2121500 657.541 121.03 -94.5533 170.985 218.394 74.5621 -2.16733 22.8835 -1278.67 PRESSAVG: 2121500 734.664 148.763 194.442 148.763 402.921 32.1441 201.301 33.6804 -1110.19 GPRESSAVG: 2121500 734.554 136.231 188.432 153.035 400.014 23.0136 194.723 33.5302 -1110.65 ENERGY: 2121500 6396.5978 12112.4760 5032.8150 248.0581 -113122.5574 988.8080 2.2785 0.0000 35180.2088 -53161.3153 308.2271 -88341.5241 -52972.4619 309.1661 -12484.6033 -134.2460 455604.3347 9.1315 7.9737 SMD 2121600 -17.2635 -4.50784 -15.8641 0 -0 9.06974 PRESSURE: 2121600 -11218.3 311.597 503.125 311.597 -12120.2 -30.2261 511.64 -18.3461 -12709.1 GPRESSURE: 2121600 1212.01 353.738 353.862 324.664 549.659 -158.065 284.919 -39.6383 -612.827 PRESSAVG: 2121600 796.673 175.556 93.69 175.556 436.551 54.9451 107.89 58.7228 -1182.12 GPRESSAVG: 2121600 798.683 176.067 103.606 170.026 425.708 58.8751 116.333 65.0876 -1187.1 ENERGY: 2121600 6365.1802 12270.5363 5047.1421 237.4589 -113674.0067 1312.9403 3.0675 0.0000 35362.1438 -53075.5376 309.8211 -88437.6814 -52891.7787 309.7013 -12015.8637 382.9478 453833.7432 17.0356 12.4291 SMD 2121700 -16.5774 -4.86726 -15.9124 0 -0 25.509 PRESSURE: 2121700 -11156.9 368.565 288.384 368.565 -11683.1 444.486 293.919 451.402 -13407.5 GPRESSURE: 2121700 1217.22 235.034 155.136 123.286 691.122 277.891 261.944 88.9123 -1270.49 PRESSAVG: 2121700 800.442 270.729 138.62 270.729 387.06 -20.12 143.998 -8.71173 -1256.6 GPRESSAVG: 2121700 804.31 271.616 131.777 276.659 392.583 -23.2788 148.113 -28.0799 -1257.03 ENERGY: 2121700 6269.4702 12290.9498 5020.2346 257.8335 -113635.0339 1380.3401 2.2698 0.0000 35258.3941 -53155.5419 308.9121 -88413.9359 -52964.9268 309.5687 -12082.5280 212.6186 453897.6515 -23.0316 -20.0464 SMD 2121800 -16.8054 -5.52816 -15.9632 0 -0 42.8082 PRESSURE: 2121800 -11590.1 459.488 -48.8452 459.488 -11420.1 106.497 -43.018 118.413 -13251.2 GPRESSURE: 2121800 875.159 203.839 -46.7809 260.867 806.535 -45.9696 -111.924 57.1215 -1064.92 PRESSAVG: 2121800 853.839 157.693 4.854 157.693 390.375 55.2511 8.86839 66.5407 -1179.83 GPRESSAVG: 2121800 849.659 154.895 8.223 160.276 380.809 67.6459 14.292 72.3834 -1175.19 ENERGY: 2121800 6333.3761 12331.6489 5062.4064 229.3188 -113673.8292 1372.3975 1.5225 0.0000 35143.5518 -53199.6071 307.9059 -88343.1589 -53014.0847 309.0390 -12087.1530 205.5901 454245.2004 21.4600 18.4260 SMD 2121900 -17.1492 -5.49302 -15.6302 0 0 -73.2416 PRESSURE: 2121900 -11575.1 366.291 299.217 366.291 -12162.1 -264.384 308.857 -246.158 -13128.3 GPRESSURE: 2121900 778.872 282.134 341.037 171.441 274.35 -96.9486 241.064 -64.7362 -1083.02 PRESSAVG: 2121900 616.678 195.898 -37.3806 195.898 434.51 63.9791 -28.04 78.7824 -1144.93 GPRESSAVG: 2121900 608.965 203.832 -41.1699 200.818 439.9 54.4143 -25.9404 90.8464 -1151.33 ENERGY: 2121900 6393.2220 12213.2829 5012.4046 247.3464 -113638.0961 1205.4806 2.5909 0.0000 35371.0820 -53192.6866 309.8994 -88563.7686 -53009.1538 309.2698 -12288.4823 -9.9333 455084.9409 -31.2480 -34.1554 SMD 2122000 -17.3194 -5.65061 -15.4728 0 0 -128.262 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2122000 -11473.8 408.41 -274.394 408.41 -11875 86.8872 -267.92 112.874 -13128.7 GPRESSURE: 2122000 752.704 124.745 -281.471 92.2588 450.903 129.126 -274.471 189.612 -1232.62 PRESSAVG: 2122000 721.954 190.933 -27.8727 190.933 345.441 -7.98576 -19.5904 17.6331 -1030.05 GPRESSAVG: 2122000 726.961 182.814 -23.1653 184.878 347.83 -3.912 -33.3975 13.9357 -1027.12 TIMING: 2122000 CPU: 19790.1, 0.0229993/step Wall: 19790.1, 0.0229993/step, 32.8187 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2122000 6460.6832 12204.7201 5001.6696 258.4083 -113673.0093 1314.3271 2.5025 0.0000 35285.0197 -53145.6789 309.1454 -88430.6986 -52960.7226 309.2518 -12159.1903 -9.6718 454732.5633 12.4467 15.8903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2122000 WRITING COORDINATES TO DCD FILE AT STEP 2122000 WRITING COORDINATES TO RESTART FILE AT STEP 2122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2122000 FINISHED WRITING RESTART VELOCITIES SMD 2122100 -17.0355 -5.74309 -15.5296 0 0 -108.88 PRESSURE: 2122100 -10812.8 494.536 47.781 494.536 -11671 -117.887 54.8413 -96.3268 -12663.7 GPRESSURE: 2122100 1362.24 233.578 31.6665 280.65 853.512 9.10059 230.205 -73.2968 -438.764 PRESSAVG: 2122100 785.819 77.4938 23.4035 77.4938 406.895 -4.81624 30.57 17.502 -1129.51 GPRESSAVG: 2122100 787.375 75.2572 16.7714 81.8967 401.304 -10.3798 42.2744 12.4392 -1119.06 ENERGY: 2122100 6381.7616 12197.8036 5098.6658 252.2868 -113861.6198 1558.0237 2.0501 0.0000 35210.7057 -53160.3225 308.4943 -88371.0282 -52968.1382 310.2912 -11715.8243 592.3280 454015.3451 21.0692 23.2049 SMD 2122200 -17.0956 -5.91573 -15.556 0 0 -100.035 PRESSURE: 2122200 -10720.3 160.845 -146.862 160.845 -11482.8 -44.8138 -133.906 -32.3974 -12879.3 GPRESSURE: 2122200 1658.16 -77.4439 -57.6459 44.6831 949.975 126.222 -7.49747 70.7447 -693.69 PRESSAVG: 2122200 804.562 42.6227 14.9892 42.6227 334.184 59.3508 22.8876 78.7072 -1134.2 GPRESSAVG: 2122200 799.37 54.4543 14.8198 45.6218 342.632 50.6632 23.8137 84.7458 -1145.39 ENERGY: 2122200 6343.4396 12310.6073 5046.0001 244.3393 -114437.7188 1885.0566 1.4280 0.0000 35461.2096 -53145.6383 310.6891 -88606.8479 -52965.5103 310.5224 -11694.1250 638.1498 453340.8605 1.5165 -1.1278 SMD 2122300 -17.8286 -5.63267 -16.0494 0 -0 71.0105 PRESSURE: 2122300 -11649.9 -150.523 -282.536 -150.523 -11366.6 -69.6863 -275.606 -55.4035 -13320.9 GPRESSURE: 2122300 575.566 -248.806 -92.1895 -191.048 684.204 28.9597 -72.8922 -24.0675 -1329.16 PRESSAVG: 2122300 764.568 111.566 4.23983 111.566 445.799 -71.5142 16.8918 -58.4121 -1179.21 GPRESSAVG: 2122300 757.252 107.531 7.09723 108.057 441.474 -67.5517 2.83196 -59.8182 -1176.41 ENERGY: 2122300 6402.1211 12232.5146 5051.3892 241.8911 -113701.3569 1270.2072 1.2831 0.0000 35320.6883 -53181.2622 309.4579 -88501.9505 -52993.8580 310.3712 -12112.4689 -23.1307 455803.3208 10.3848 7.4391 SMD 2122400 -17.4508 -5.35585 -15.9776 0 -0 45.7213 PRESSURE: 2122400 -11745.1 -17.3112 -389.782 -17.3112 -12014.6 39.0022 -383.513 52.1238 -13401.3 GPRESSURE: 2122400 476.557 167.873 -219.92 145.57 152.078 25.2407 -139.728 22.3902 -1367.06 PRESSAVG: 2122400 805.875 50.3925 -31.8503 50.3925 418.701 51.7223 -25.1618 63.9864 -1252.33 GPRESSAVG: 2122400 816.292 61.3516 -35.6788 56.9664 415.885 53.9392 -18.794 59.1642 -1248.84 ENERGY: 2122400 6413.2769 12149.1030 4994.8683 261.1497 -113754.2742 1406.9831 1.7812 0.0000 35414.4024 -53112.7096 310.2790 -88527.1120 -52927.2439 309.9943 -12386.9840 -246.1417 454981.8568 -9.2520 -5.5534 SMD 2122500 -16.6985 -4.86699 -15.7265 0 0 -41.8731 PRESSURE: 2122500 -10795.1 -243.224 102.046 -243.224 -11809.8 46.5494 113.819 51.9978 -12489.5 GPRESSURE: 2122500 1251.33 -160.379 51.4622 -112.231 857.407 59.0126 224.48 124.944 -524.949 PRESSAVG: 2122500 750.779 77.3307 37.4656 77.3307 423.354 33.4267 43.0199 42.8564 -1165.62 GPRESSAVG: 2122500 744.486 66.8772 38.5375 69.3784 433.772 38.89 45.0956 40.9419 -1167.9 ENERGY: 2122500 6350.9183 12322.6491 5050.2671 256.2933 -113635.1248 1416.0017 1.3616 0.0000 35205.7729 -53031.8608 308.4511 -88237.6338 -52849.7581 309.5134 -11698.1435 527.9285 454012.1280 2.8389 3.4534 SMD 2122600 -17.0051 -4.64069 -15.2901 0 0 -193.82 PRESSURE: 2122600 -11438.6 -376.907 -79.072 -376.907 -12434.3 -57.6792 -56.9496 -46.5664 -13175.4 GPRESSURE: 2122600 718.342 -57.7051 10.599 -115.909 87.8641 -130.42 -111.045 58.8966 -1299.67 PRESSAVG: 2122600 765.053 25.5666 101.093 25.5666 418.467 8.87998 118.18 19.1795 -1194.03 GPRESSAVG: 2122600 773.582 20.8635 108.805 19.2114 417.377 12.0344 103.902 19.5221 -1202.95 ENERGY: 2122600 6484.9335 12289.7121 5066.9853 244.8873 -113613.1279 1330.9081 2.4681 0.0000 35064.5067 -53128.7269 307.2134 -88193.2336 -52944.9733 309.5193 -12349.4259 -164.4871 453764.8856 -3.5025 -3.9983 SMD 2122700 -17.6994 -4.35698 -15.7168 0 0 -45.9327 PRESSURE: 2122700 -11320.1 -256.22 39.2065 -256.22 -11543.6 44.448 53.7107 68.9428 -13597.2 GPRESSURE: 2122700 918.24 -184.782 -96.0357 -23.3636 863.432 6.11806 8.44507 75.6393 -1020.13 PRESSAVG: 2122700 673.347 -63.3209 69.0298 -63.3209 556.938 87.7301 86.3006 104.471 -1240.6 GPRESSAVG: 2122700 675.997 -63.9063 63.0749 -56.9429 549.68 80.168 97.1466 110.395 -1236.65 ENERGY: 2122700 6439.1978 12194.3010 5043.6574 268.7233 -113602.6603 1217.2617 2.5299 0.0000 35351.0878 -53085.9014 309.7242 -88436.9892 -52900.8236 309.5324 -12153.6369 253.8474 453641.4998 -3.4395 -3.6593 SMD 2122800 -17.2115 -4.44003 -15.5062 0 0 -119.45 PRESSURE: 2122800 -11935.2 -410.519 218.28 -410.519 -12142.7 -90.5049 235.161 -64.3326 -14136.2 GPRESSURE: 2122800 123.613 -142.447 269.83 -298.978 -55.7846 -28.0497 168.384 -76.9313 -1648.67 PRESSAVG: 2122800 677.946 -3.44756 58.252 -3.44756 669.409 54.1218 70.8482 77.0912 -1239.41 GPRESSAVG: 2122800 669.118 -3.01824 62.8789 -4.24019 668.708 55.3429 75.3728 76.3785 -1226.88 ENERGY: 2122800 6448.5052 12234.5880 5064.3778 242.0271 -113369.4179 1089.0468 2.6563 0.0000 35134.3783 -53153.8385 307.8256 -88288.2167 -52970.5301 310.2148 -12738.0543 -526.9459 454469.9418 35.9814 36.9835 SMD 2122900 -17.0574 -4.87721 -15.3996 0 0 -156.826 PRESSURE: 2122900 -11184.9 -48.7884 90.73 -48.7884 -11769.6 -211.285 109.247 -193.905 -12984.2 GPRESSURE: 2122900 977.402 121.282 132.097 79.5025 708.842 -90.8029 263.856 -179.129 -846.551 PRESSAVG: 2122900 750.873 12.4938 25.5223 12.4938 543.227 1.56191 45.2475 24.8469 -1233.27 GPRESSAVG: 2122900 751.707 13.8652 23.5047 6.01467 546.555 2.36807 48.3953 20.2967 -1246.9 ENERGY: 2122900 6464.2202 12140.0200 4995.2722 251.6879 -113577.7178 1225.3945 2.1612 0.0000 35319.6682 -53179.2937 309.4490 -88498.9619 -52993.0158 309.5942 -11979.5586 279.8980 453887.7568 20.2781 17.1192 SMD 2123000 -17.5107 -5.09099 -15.5285 0 0 -112.391 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2123000 -11106.9 81.4309 71.4186 81.4309 -11027.8 76.6116 80.3814 98.7426 -12836.4 GPRESSURE: 2123000 872.911 136.718 126.086 -118.161 1156.43 47.3725 350.056 -45.7773 -501.63 PRESSAVG: 2123000 730.85 -46.5431 98.5354 -46.5431 483.751 38.2374 111.74 57.7551 -1179.73 GPRESSAVG: 2123000 734.288 -45.1582 95.7349 -49.4544 486.739 30.7585 104.934 59.8946 -1181.05 TIMING: 2123000 CPU: 19813.2, 0.0231312/step Wall: 19813.2, 0.0231312/step, 33.0005 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2123000 6431.8566 12270.5546 5034.6074 242.4979 -113572.8357 1227.3572 2.5377 0.0000 35218.2723 -53145.1521 308.5606 -88363.4244 -52961.7346 309.6661 -11657.0395 509.2360 453649.5063 11.6253 13.3248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2123000 WRITING COORDINATES TO DCD FILE AT STEP 2123000 WRITING COORDINATES TO RESTART FILE AT STEP 2123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2123000 FINISHED WRITING RESTART VELOCITIES SMD 2123100 -17.3899 -5.2151 -16.009 0 -0 54.1906 PRESSURE: 2123100 -11767.4 298.324 420.419 298.324 -11974.7 95.2865 427.845 105.12 -13698.6 GPRESSURE: 2123100 352.375 123.97 189.146 132.857 245.135 8.00419 202.982 16.8758 -1597.54 PRESSAVG: 2123100 771.051 86.4345 94.3245 86.4345 447.464 23.5034 104.247 40.9844 -1202.77 GPRESSAVG: 2123100 770.326 81.3152 93.1298 95.7604 446.859 31.5771 101.682 43.3967 -1194.57 ENERGY: 2123100 6407.5850 12224.5205 5042.8294 241.3576 -113451.0413 1128.6169 1.9552 0.0000 35247.0530 -53157.1237 308.8128 -88404.1767 -52970.2827 309.7384 -12480.2148 -333.3443 455387.6483 5.2493 7.5380 SMD 2123200 -16.9747 -5.23698 -16.264 0 -0 142.449 PRESSURE: 2123200 -12124.2 34.4478 292.833 34.4478 -12298.3 25.6652 294.588 29.5444 -13846.9 GPRESSURE: 2123200 142.602 42.9278 236.459 36.9455 91.3366 233.338 211.84 77.7312 -1918.18 PRESSAVG: 2123200 751.143 -3.5841 69.8416 -3.5841 587.273 108.801 74.998 116.382 -1236.49 GPRESSAVG: 2123200 753.974 -10.4766 73.924 -6.08034 583.349 105.764 79.5668 109.701 -1242.72 ENERGY: 2123200 6392.2927 12131.4525 5026.3207 261.6405 -113404.9751 1027.0831 0.9561 0.0000 35374.3052 -53190.9243 309.9277 -88565.2295 -53001.7010 309.8966 -12756.4638 -561.4126 455390.1488 33.9750 31.5330 LDB: ============= START OF LOAD BALANCING ============== 19825.4 LDB: ============== END OF LOAD BALANCING =============== 19825.4 SMD 2123300 -17.6127 -5.02599 -16.0122 0 -0 54.6271 PRESSURE: 2123300 -11505.8 -57.433 338.924 -57.433 -11896 296.335 332.855 306.531 -13213.3 GPRESSURE: 2123300 554.699 -118.006 139.541 -23.0374 670.651 608.354 42.6254 166.725 -973.868 PRESSAVG: 2123300 727.96 63.6948 76.2258 63.6948 503.208 51.4442 72.0961 59.6072 -1242.65 GPRESSAVG: 2123300 723.927 73.7165 78.7551 61.6288 506.253 50.157 77.9906 61.2223 -1236.41 ENERGY: 2123300 6369.4125 12237.6051 5036.8757 253.9501 -113562.0642 1263.5432 2.5614 0.0000 35200.4104 -53197.7058 308.4041 -88398.1162 -53012.9749 309.0342 -12205.0309 83.8273 454382.8870 -3.8264 -2.0780 LDB: ============= START OF LOAD BALANCING ============== 19827.7 LDB: TIME 19827.7 LOAD: AVG 1.50266 MAX 1.55261 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22018 LDB: TIME 19827.7 LOAD: AVG 1.50266 MAX 1.55261 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22018 LDB: ============== END OF LOAD BALANCING =============== 19827.7 SMD 2123400 -17.4661 -5.02504 -15.8254 0 0 -10.6302 PRESSURE: 2123400 -11500.8 307.154 104.373 307.154 -11598.1 32.6746 109.259 47.7556 -13483.8 GPRESSURE: 2123400 488.018 307.02 148.222 149.716 731.705 72.3549 172.351 60.7827 -1409.88 PRESSAVG: 2123400 649.802 52.0269 81.4128 52.0269 615.611 59.6552 79.1544 71.7291 -1263.9 GPRESSAVG: 2123400 658.322 51.8943 83.0511 57.6351 609.285 60.6756 82.0525 75.1913 -1266.03 ENERGY: 2123400 6429.3779 12322.3394 5034.5912 267.0112 -113710.6414 1294.8435 1.2308 0.0000 35163.3730 -53197.8745 308.0796 -88361.2475 -53012.8823 309.2064 -12194.2143 -63.3855 454540.1045 0.5039 0.5250 SMD 2123500 -17.267 -5.22155 -15.8355 0 0 -7.45329 PRESSURE: 2123500 -11604 411.283 399.248 411.283 -11423.9 294.299 411.39 315.672 -13300.2 GPRESSURE: 2123500 658.904 311.114 318.348 204.485 938.305 115.084 396.452 93.9421 -895.662 PRESSAVG: 2123500 606.607 91.9085 30.8067 91.9085 559.852 -101.575 40.8741 -84.5189 -1140.88 GPRESSAVG: 2123500 605.771 107.399 33.6053 83.0164 556.931 -99.0011 39.6379 -86.7587 -1141.9 ENERGY: 2123500 6500.9333 12160.8851 4994.9768 250.1546 -113602.3895 1358.5184 2.5698 0.0000 35154.6403 -53179.7112 308.0031 -88334.3515 -52996.4487 308.3625 -12109.3697 233.8490 454288.7073 8.5273 6.9326 SMD 2123600 -17.6101 -5.37244 -16.2634 0 -0 140.82 PRESSURE: 2123600 -11771.2 -73.9473 339.739 -73.9473 -11674.1 -161.762 351.612 -130.333 -13577.3 GPRESSURE: 2123600 526.661 -53.0151 252.511 -166.863 658.612 -183.585 254.789 -166.825 -1316.27 PRESSAVG: 2123600 671.229 74.0425 103.05 74.0425 636.312 8.33186 115.389 37.1739 -1252.87 GPRESSAVG: 2123600 662.969 78.0599 92.9114 67.8654 641.585 12.8047 120.245 36.037 -1248.15 ENERGY: 2123600 6466.9245 12154.5553 4992.3162 242.6386 -113453.4694 1131.5689 3.8818 0.0000 35329.6606 -53131.9234 309.5365 -88461.5840 -52949.3849 309.8177 -12340.8500 -43.6668 454966.8124 18.2230 18.8011 SMD 2123700 -17.5651 -4.9883 -16.0439 0 -0 64.2194 PRESSURE: 2123700 -12059.4 124.47 -60.7637 124.47 -11626.8 348.973 -47.7346 384.07 -13192.2 GPRESSURE: 2123700 624.428 10.2597 -87.1915 72.2104 728.933 288.382 -69.9204 200.373 -1066.78 PRESSAVG: 2123700 603.306 47.5882 124.619 47.5882 558.444 41.1867 137.643 74.4816 -1165.56 GPRESSAVG: 2123700 609.131 34.9997 130.675 49.6979 564.049 43.8229 118.205 66.601 -1165.45 ENERGY: 2123700 6450.0085 12175.8470 5006.8663 241.4749 -113503.9178 1221.3757 4.0244 0.0000 35270.4872 -53133.8338 309.0181 -88404.3210 -52944.7773 309.3323 -12292.7985 95.5281 454691.8738 -1.2701 2.5763 SMD 2123800 -17.582 -4.4353 -15.8587 0 0 -0.452486 PRESSURE: 2123800 -11192.9 73.4393 314.833 73.4393 -11666 182.027 323.611 208.788 -13024.6 GPRESSURE: 2123800 1202.17 115.097 171.679 200.334 597.274 -157.237 70.6453 185.911 -1005.84 PRESSAVG: 2123800 631.186 138.802 61.5328 138.802 490.172 70.4147 75.6073 99.7649 -1025.43 GPRESSAVG: 2123800 626.614 144.147 68.1031 153.517 488.702 62.2192 69.0164 115.706 -1032.76 ENERGY: 2123800 6438.6437 12241.8649 5012.3644 247.8344 -113299.4154 1165.4306 2.5810 0.0000 35020.0291 -53170.6673 306.8237 -88190.6964 -52989.9337 309.3042 -11961.1772 264.5350 455329.4399 31.9743 27.5189 SMD 2123900 -17.1925 -4.51628 -15.8918 0 -0 10.7143 PRESSURE: 2123900 -12081.2 -184.949 383.223 -184.949 -12121.6 106.169 387.477 128.469 -13807.4 GPRESSURE: 2123900 615.67 37.7733 379.235 -119.19 280.645 -51.9489 221.611 74.092 -1339.66 PRESSAVG: 2123900 661.389 83.7846 65.8161 83.7846 577.652 -43.1332 73.4793 -18.2337 -1262.18 GPRESSAVG: 2123900 652.175 79.0974 62.3775 85.2456 569.842 -40.6505 76.7278 -25.0397 -1250.15 ENERGY: 2123900 6555.9454 12159.0660 4976.6448 237.8624 -113465.6951 1151.2389 1.8301 0.0000 35211.2757 -53171.8318 308.4993 -88383.1074 -52987.3159 308.8813 -12670.0876 -147.7809 454918.5980 -7.7132 -9.3762 SMD 2124000 -16.8172 -5.36584 -15.8184 0 0 -15.1467 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2124000 -11743.5 386.031 68.9282 386.031 -11801.7 -21.2335 80.3571 -2.51831 -13500.6 GPRESSURE: 2124000 466.307 270.294 36.8624 242.953 202.34 -95.0818 129.497 -107.735 -1470.53 PRESSAVG: 2124000 663.789 26.7104 22.3908 26.7104 582.551 -12.4529 31.4609 8.92202 -1166.15 GPRESSAVG: 2124000 665.751 22.0915 26.5078 14.6763 578.151 -10.8335 37.3078 4.50222 -1176.62 TIMING: 2124000 CPU: 19836.1, 0.0229554/step Wall: 19836.1, 0.0229554/step, 32.7433 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2124000 6489.8626 12194.8597 5003.4394 241.0694 -113318.1621 1034.3063 2.2002 0.0000 35118.4094 -53234.0150 307.6857 -88352.4244 -53045.3881 308.3355 -12348.6124 -267.2954 455450.9075 26.7285 22.4285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2124000 WRITING COORDINATES TO DCD FILE AT STEP 2124000 WRITING COORDINATES TO RESTART FILE AT STEP 2124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2124000 FINISHED WRITING RESTART VELOCITIES SMD 2124100 -17.1338 -5.83988 -15.9526 0 -0 31.1353 PRESSURE: 2124100 -12050.1 -52.477 43.9218 -52.477 -11529.2 323.211 58.9589 332.298 -13987.9 GPRESSURE: 2124100 153.886 -80.9177 -45.3066 -20.9714 331.305 185.051 7.1277 110.517 -1874.92 PRESSAVG: 2124100 613.387 7.43367 102.685 7.43367 534.152 -35.4394 116.249 -22.623 -1172.19 GPRESSAVG: 2124100 613.4 6.01259 102.981 13.9505 525.669 -38.599 122.689 -8.41343 -1167.69 ENERGY: 2124100 6433.1495 12082.4833 5037.1409 258.8431 -113634.8831 1010.3545 1.9085 0.0000 35600.9570 -53210.0462 311.9134 -88811.0032 -53016.3778 308.9745 -12522.3915 -463.2420 455519.2742 -8.2156 -9.5410 SMD 2124200 -17.9125 -5.91687 -16.154 0 -0 100.738 PRESSURE: 2124200 -11366.1 -38.555 -269.994 -38.555 -11981.6 -166.502 -261.042 -157.366 -13656.9 GPRESSURE: 2124200 531.533 48.6512 -174.34 73.5963 178.842 -96.0066 -225.311 -25.3158 -1453.4 PRESSAVG: 2124200 593.7 -8.38619 90.1756 -8.38619 475.89 -34.5312 102.919 -26.4044 -1063.98 GPRESSAVG: 2124200 594.766 6.44664 77.6461 -10.7762 492.628 -32.4034 117.466 -37.7714 -1068.5 ENERGY: 2124200 6514.7642 12103.1195 5035.5463 252.2181 -113437.6817 1156.5958 1.3079 0.0000 35086.6392 -53287.4907 307.4073 -88374.1299 -53098.2477 308.9836 -12334.8574 -247.6735 455383.7169 1.8716 6.2983 SMD 2124300 -17.5063 -6.01225 -16.0533 0 -0 65.4309 PRESSURE: 2124300 -10725.6 49.1635 -108.355 49.1635 -11770.4 -278.768 -101.385 -262.404 -12952.1 GPRESSURE: 2124300 1043.49 -64.3027 -127.675 -89.3654 482.781 -205.254 59.1688 -187.617 -838.079 PRESSAVG: 2124300 744.127 30.7489 60.0435 30.7489 554.805 -162.671 66.4373 -146.336 -1368 GPRESSAVG: 2124300 744.959 28.9366 69.2314 23.4062 557.129 -170.837 51.8236 -145.546 -1362.68 ENERGY: 2124300 6435.2089 12172.1326 5017.9540 233.6816 -113529.2678 1239.4654 1.2564 0.0000 35093.5905 -53335.9784 307.4682 -88429.5689 -53146.8985 307.9414 -11816.0404 229.3962 455523.7990 -23.0227 -20.1962 SMD 2124400 -17.2704 -5.85902 -15.6173 0 0 -86.4112 PRESSURE: 2124400 -11472.5 -64.8125 -33.6038 -64.8125 -11599.1 21.4764 -24.4913 32.7775 -13408.3 GPRESSURE: 2124400 604.898 -90.4545 -76.2514 -163.08 690.426 158.775 135.677 10.1454 -1226.28 PRESSAVG: 2124400 635.253 8.29156 98.539 8.29156 525.702 -38.5102 105.896 -22.951 -1145.48 GPRESSAVG: 2124400 641.658 5.10454 97.2331 18.3391 522.125 -28.3654 104.574 -30.5496 -1149.56 ENERGY: 2124400 6420.4912 12184.0732 4986.5770 250.1446 -113754.2980 1209.9135 0.6186 0.0000 35377.4430 -53325.0369 309.9552 -88702.4799 -53137.3713 307.9955 -12159.9548 23.0134 454591.0644 5.1597 4.7397 SMD 2124500 -17.0234 -5.35834 -15.2572 0 0 -211.833 PRESSURE: 2124500 -11543.5 320.458 96.1733 320.458 -11970.6 121.371 117.151 136.126 -13190.8 GPRESSURE: 2124500 685.05 398.422 181.425 441.328 348.873 245.834 222.851 139.103 -1167.15 PRESSAVG: 2124500 642.463 -27.4868 164.428 -27.4868 491.807 -15.3161 179.632 -2.71636 -1088.66 GPRESSAVG: 2124500 643.608 -19.3529 155.316 -42.236 491.943 -20.4088 173.815 -0.517641 -1079.7 ENERGY: 2124500 6423.6973 12193.5090 5029.3416 254.1111 -113404.6704 1100.1806 2.0190 0.0000 35052.6255 -53349.1863 307.1093 -88401.8118 -53160.5882 308.6490 -12234.9957 -44.4100 454679.2334 15.2035 18.6187 SMD 2124600 -16.9619 -4.9913 -15.5438 0 0 -112.624 PRESSURE: 2124600 -11555 -246.172 533.226 -246.172 -11983.1 22.889 547.01 37.3866 -13689 GPRESSURE: 2124600 761.101 -163.514 593.701 -155.508 238.215 124.666 473.775 168.341 -1446.92 PRESSAVG: 2124600 653.251 32.9669 39.7109 32.9669 425.792 19.9335 58.142 36.9317 -1068.93 GPRESSAVG: 2124600 651.763 23.5672 38.4096 53.0117 425.974 18.2211 54.7075 43.668 -1066.7 ENERGY: 2124600 6441.0418 12199.7929 5006.4905 242.4753 -113468.4289 954.5804 1.6601 0.0000 35291.4062 -53330.9818 309.2014 -88622.3880 -53143.4008 308.4986 -12409.0362 -149.2005 453884.4354 3.3695 3.6790 SMD 2124700 -16.8325 -5.2457 -16.0249 0 -0 54.1655 PRESSURE: 2124700 -11864.5 -335.572 364.945 -335.572 -11907.2 116.476 372.083 140.878 -13532.7 GPRESSURE: 2124700 263.857 -126.689 129.691 -187.472 203.677 -46.3957 305.79 -38.3513 -1295.35 PRESSAVG: 2124700 646.529 -12.4858 226.011 -12.4858 410.198 -110.769 238.768 -89.9952 -1020.24 GPRESSAVG: 2124700 647.637 -12.3712 233.416 -15.9234 406.839 -111.932 249.066 -92.4926 -1030.88 ENERGY: 2124700 6374.8808 12344.4799 5042.5074 243.0127 -113341.1411 828.8390 2.0577 0.0000 35187.5087 -53317.8549 308.2911 -88505.3635 -53130.7821 308.4650 -12434.8133 -275.9381 453991.5371 12.1630 7.8640 SMD 2124800 -16.8478 -5.11234 -16.3202 0 -0 156.405 PRESSURE: 2124800 -11795.3 -58.2334 321.007 -58.2334 -12003.3 14.0109 329.968 27.802 -13724.7 GPRESSURE: 2124800 549.093 -71.1168 287.802 -10.8589 88.8009 18.4294 286.253 58.9466 -1422.65 PRESSAVG: 2124800 673.437 75.9896 141.711 75.9896 452.393 -62.8524 150.335 -40.6479 -1094.75 GPRESSAVG: 2124800 679.648 60.9346 139.667 70.8732 448.954 -55.5767 157.661 -48.0948 -1088.24 ENERGY: 2124800 6474.1375 12209.9577 5049.8799 240.9438 -113462.6990 925.2212 1.9272 0.0000 35285.0287 -53275.6029 309.1455 -88560.6316 -53093.4452 309.3506 -12507.7630 -261.5838 454165.7426 10.3588 13.4526 SMD 2124900 -16.9952 -5.06667 -16.1971 0 -0 113.274 PRESSURE: 2124900 -11783.3 -63.8174 540.069 -63.8174 -11393.5 -348.777 550.475 -338.633 -12770.7 GPRESSURE: 2124900 727.485 -29.7005 259.322 -42.1717 797.931 28.6088 328.11 -28.2179 -775.792 PRESSAVG: 2124900 667.498 48.2284 161.158 48.2284 429.562 -66.4136 169.404 -56.2049 -1131.02 GPRESSAVG: 2124900 660.453 56.8837 161.533 47.672 433.772 -66.4299 163.042 -57.6205 -1133.84 ENERGY: 2124900 6480.7430 12155.0879 5006.2197 255.9969 -113557.5951 1192.7591 2.0052 0.0000 35225.2007 -53239.5826 308.6213 -88464.7832 -53047.2539 309.5430 -11982.4849 249.8747 453866.3818 -11.3196 -13.2049 SMD 2125000 -17.1828 -5.34032 -15.9609 0 -0 30.8957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2125000 -11670.5 27.9802 -29.1828 27.9802 -11482 -16.4175 -19.9774 0.87427 -13374.7 GPRESSURE: 2125000 666.38 -83.6103 143.109 -73.8022 671.52 120.182 15.8737 106.176 -1091.51 PRESSAVG: 2125000 725.01 -20.5968 204.958 -20.5968 464.336 -89.5758 213.999 -73.8198 -1111.36 GPRESSAVG: 2125000 729.243 -14.9171 207.315 -17.8785 469.872 -93.7701 206.737 -57.7329 -1117.7 TIMING: 2125000 CPU: 19859.1, 0.0229929/step Wall: 19859.1, 0.0229929/step, 32.7904 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2125000 6405.6939 12122.7047 5058.7111 249.9475 -113392.5181 1044.0942 1.9291 0.0000 35247.0324 -53262.4053 308.8126 -88509.4377 -53073.8522 308.7971 -12175.7438 82.1293 453987.9486 25.9946 27.1383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2125000 WRITING COORDINATES TO DCD FILE AT STEP 2125000 WRITING COORDINATES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART VELOCITIES SMD 2125100 -17.7352 -5.58369 -15.8257 0 0 -16.4315 PRESSURE: 2125100 -11366.8 44.8985 248.051 44.8985 -11500.2 26.7088 259.375 43.855 -13514.1 GPRESSURE: 2125100 668.514 -23.2494 171.913 -203.434 597.566 60.8318 234.557 124.028 -1307.92 PRESSAVG: 2125100 686.875 -15.4602 119.352 -15.4602 557.897 -37.3296 131.24 -21.8979 -1284.06 GPRESSAVG: 2125100 682.702 -19.7516 129.32 -15.3217 564.481 -34.3964 127.238 -33.2807 -1278.47 ENERGY: 2125100 6396.5366 12172.7069 5011.0707 236.3928 -113648.0627 1252.7126 1.7832 0.0000 35192.2826 -53384.5774 308.3329 -88576.8600 -53196.8643 308.3679 -12127.0047 -13.9459 454190.5152 -13.0968 -10.4289 SMD 2125200 -18.1518 -5.37233 -15.9732 0 -0 34.4447 PRESSURE: 2125200 -11665.3 -100.453 209.668 -100.453 -11708.1 -147.77 222.81 -114.075 -13494.4 GPRESSURE: 2125200 688.216 30.5885 105.836 86.1343 777.734 -90.7481 106.843 -97.7018 -1448.55 PRESSAVG: 2125200 673.77 40.4017 162.297 40.4017 653.481 41.1016 173.562 66.953 -1242.79 GPRESSAVG: 2125200 675.248 44.3534 147.696 34.0197 647.466 36.7953 177.79 84.483 -1243.46 ENERGY: 2125200 6376.9606 12119.7258 5046.6534 245.7716 -113596.8855 1258.7094 3.8832 0.0000 35228.3215 -53316.8601 308.6486 -88545.1816 -53119.3669 308.4886 -12289.2617 5.8002 453612.8717 28.1549 26.4192 SMD 2125300 -18.2059 -5.55278 -16.4329 0 -0 193.818 PRESSURE: 2125300 -11831.4 -372.752 -31.2027 -372.752 -12044.5 -111.459 -18.398 -81.6201 -13855.1 GPRESSURE: 2125300 587.421 -120.332 39.3543 -180.37 374.349 -103.187 44.4317 -119.855 -1677.79 PRESSAVG: 2125300 702.067 62.4598 82.6095 62.4598 604.224 35.6745 99.7383 66.7075 -1310.33 GPRESSAVG: 2125300 704.733 67.0851 85.2153 80.5947 590.518 26.4581 107.487 61.2542 -1300.72 ENERGY: 2125300 6412.9586 12090.1382 5089.3486 257.0291 -113406.1023 1078.1167 3.4392 0.0000 35163.8195 -53311.2524 308.0835 -88475.0720 -53122.0225 308.6652 -12577.0108 -238.6742 453389.5808 -1.3469 -1.8216 SMD 2125400 -18.3031 -5.77562 -15.9553 0 -0 27.5478 PRESSURE: 2125400 -10883.6 169.103 71.6108 169.103 -11800.6 315.233 89.0311 335.854 -13482.9 GPRESSURE: 2125400 1287.04 185.79 233.523 297.904 831.672 107.909 152.297 165.758 -1297.31 PRESSAVG: 2125400 777.987 91.3096 54.4011 91.3096 667.676 52.4939 76.2838 76.0438 -1345.03 GPRESSAVG: 2125400 780.874 85.1461 47.2166 83.6125 676.206 59.1293 73.6448 65.4051 -1356.49 ENERGY: 2125400 6391.0085 12281.3110 5052.7556 258.5548 -113566.0286 1071.7207 2.7096 0.0000 35266.0920 -53241.8762 308.9796 -88507.9682 -53058.1965 308.5953 -12055.6832 273.8016 453002.8310 33.5431 33.5297 SMD 2125500 -17.5496 -5.91056 -16.1293 0 -0 87.6323 PRESSURE: 2125500 -11621.5 54.0987 438.895 54.0987 -11791.2 341.336 459.804 369.107 -13471.4 GPRESSURE: 2125500 617.68 64.819 347.886 60.2586 638.489 187.694 315.459 219.165 -1281.05 PRESSAVG: 2125500 684.843 69.0863 166.215 69.0863 544.189 4.22969 186.302 29.3787 -1218.6 GPRESSAVG: 2125500 678.697 65.4264 178.343 66.8941 543.502 4.27936 178.665 46.2517 -1215.77 ENERGY: 2125500 6365.6410 12197.5287 5054.2552 275.1668 -113606.7483 1088.4538 3.9559 0.0000 35369.3714 -53252.3754 309.8844 -88621.7468 -53064.8212 308.6295 -12294.7253 -8.2922 453437.0701 3.4788 2.1430 SMD 2125600 -17.0545 -5.61593 -16.0294 0 -0 52.5856 PRESSURE: 2125600 -11719 -109.552 450.549 -109.552 -12054.4 72.9595 469.035 105.063 -13625 GPRESSURE: 2125600 575.155 -50.7926 388.106 -23.9613 565.172 -41.8623 436.209 -100.771 -1722.04 PRESSAVG: 2125600 774.688 -18.3045 176.39 -18.3045 655.858 -31.2932 197.261 -1.05372 -1489.08 GPRESSAVG: 2125600 777.874 -17.5015 173.42 -21.6559 648.765 -26.0279 200.868 -19.3224 -1486.18 ENERGY: 2125600 6445.1124 12349.9529 5096.7011 229.6804 -113596.0667 933.8466 3.9280 0.0000 35244.3756 -53292.4698 308.7893 -88536.8454 -53103.2498 309.5171 -12466.1180 -193.9046 453504.6116 -19.5104 -19.8455 SMD 2125700 -17.3038 -4.81859 -15.7207 0 0 -54.9802 PRESSURE: 2125700 -11751 137.876 209.333 137.876 -12060 168.715 228.108 202.836 -13722.2 GPRESSURE: 2125700 376.752 166.554 165.039 294.428 383.944 74.6398 172.182 156.834 -1722.66 PRESSAVG: 2125700 701.99 50.3941 86.4734 50.3941 515.866 -85.0268 104.395 -47.4643 -1277.77 GPRESSAVG: 2125700 697.427 58.5999 88.3637 54.9789 526.222 -83.8315 106.999 -53.0717 -1279.75 ENERGY: 2125700 6454.6069 12249.5771 5079.1740 259.8733 -113674.7255 1171.8505 4.0755 0.0000 35296.8249 -53158.7433 309.2488 -88455.5682 -52969.1292 309.3530 -12511.0598 -320.6533 453576.2301 -19.9698 -18.6987 SMD 2125800 -17.8692 -4.26514 -15.5993 0 0 -97.5165 PRESSURE: 2125800 -12049.5 89.6583 464.003 89.6583 -11852 -41.5221 496.009 -15.5139 -13814.6 GPRESSURE: 2125800 160.564 18.6947 303.312 88.8535 442.021 -37.9969 233.229 8.0218 -1586.97 PRESSAVG: 2125800 628.906 50.2856 160.134 50.2856 570.763 -12.4381 183.265 17.9928 -1251.69 GPRESSAVG: 2125800 625.913 51.181 159.807 47.9332 568.783 -10.1134 182.506 25.4815 -1249.88 ENERGY: 2125800 6442.1050 12371.0813 4995.9810 257.3561 -113708.8539 1177.8698 3.9209 0.0000 35295.0533 -53165.4864 309.2333 -88460.5397 -52981.6828 310.1046 -12572.0375 -328.1294 454581.4384 -17.3414 -18.3954 SMD 2125900 -17.1616 -4.57743 -15.5192 0 0 -125.682 PRESSURE: 2125900 -11823.6 121.797 447.104 121.797 -11419.8 211.3 469.721 234.125 -13685.6 GPRESSURE: 2125900 383.031 141.312 180.338 28.3974 854.092 156.152 348.074 237.684 -1310.15 PRESSAVG: 2125900 610.914 60.6647 218.939 60.6647 718.113 28.7682 237.45 54.8962 -1288.8 GPRESSAVG: 2125900 616.995 51.7416 209.318 55.7422 716.882 31.2139 237.614 50.0451 -1289.07 ENERGY: 2125900 6442.6334 12282.2729 5036.4281 232.8103 -113637.5997 1374.0071 3.8383 0.0000 35114.1373 -53151.4723 307.6482 -88265.6097 -52964.0875 309.0477 -12309.6864 -24.3408 455702.4883 13.4080 14.9362 SMD 2126000 -17.2256 -4.85116 -15.3422 0 0 -187.516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2126000 -11547.5 -303.87 -182.215 -303.87 -11538.8 -94.7124 -160.405 -74.6789 -13211.2 GPRESSURE: 2126000 659.048 -143.447 -151.208 -54.7908 599.633 120.775 -112.605 157.641 -1038.14 PRESSAVG: 2126000 698.502 -35.1016 63.0571 -35.1016 549.701 -100.198 87.1931 -79.6778 -1263.48 GPRESSAVG: 2126000 698.259 -29.7861 72.5598 -30.0617 544.157 -111.752 89.3912 -71.5389 -1265.83 TIMING: 2126000 CPU: 19882.1, 0.0229558/step Wall: 19882.1, 0.0229558/step, 32.7311 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2126000 6411.9934 12204.3812 4985.6459 243.4184 -113711.0052 1428.6282 3.2557 0.0000 35227.3448 -53206.3377 308.6401 -88433.6825 -53021.1581 309.1880 -12099.1633 73.5138 455537.3151 -5.0936 -7.8033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2126000 WRITING COORDINATES TO DCD FILE AT STEP 2126000 WRITING COORDINATES TO RESTART FILE AT STEP 2126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2126000 FINISHED WRITING RESTART VELOCITIES SMD 2126100 -17.5195 -4.52549 -16.1519 0 -0 93.4109 PRESSURE: 2126100 -11670.1 -125.52 40.5321 -125.52 -11358.4 -291.007 61.6318 -272.156 -13211.4 GPRESSURE: 2126100 1002.59 43.3707 54.2857 15.8652 1201.01 18.7812 8.27547 -83.8855 -630.668 PRESSAVG: 2126100 735.558 36.7893 60.7211 36.7893 501.768 -69.5858 82.6294 -48.6688 -1309.33 GPRESSAVG: 2126100 736.997 34.4349 57.9379 32.8635 508.493 -65.8758 89.1229 -45.8267 -1311.26 ENERGY: 2126100 6498.7147 12157.1377 4994.6362 253.2018 -113837.5637 1403.1422 3.5781 0.0000 35395.3956 -53131.7574 310.1124 -88527.1530 -52946.7171 309.2247 -12079.9922 524.3112 454698.1234 -23.9996 -21.9217 SMD 2126200 -17.2899 -4.81187 -15.6725 0 0 -73.4854 PRESSURE: 2126200 -11824.2 221.807 100.583 221.807 -11881.7 25.7842 127.54 43.2693 -13544.8 GPRESSURE: 2126200 504.389 292.379 75.2535 253.008 698.949 174.918 -14.741 336.348 -1052.02 PRESSAVG: 2126200 589.71 -87.8101 145.804 -87.8101 652.201 -16.8801 169.924 -2.04879 -1226 GPRESSAVG: 2126200 580.427 -90.3794 137.622 -88.5934 650.253 -18.3983 170.854 -3.24328 -1226.32 ENERGY: 2126200 6334.0772 12171.6210 5017.6321 252.3964 -113639.2945 1255.1072 4.3981 0.0000 35374.6985 -53229.3640 309.9311 -88604.0625 -53035.6977 308.7979 -12416.9077 50.4406 454687.9378 5.3046 1.4538 SMD 2126300 -17.6122 -4.73689 -15.4399 0 0 -154.633 PRESSURE: 2126300 -11223.7 365.773 -43.203 365.773 -12114 192.183 -21.3011 210.129 -13855.2 GPRESSURE: 2126300 625.27 232.682 246.983 225.409 202.004 300.317 -147.63 157.531 -1578.68 PRESSAVG: 2126300 680.747 48.9541 57.4726 48.9541 722.088 61.9868 81.0467 79.3286 -1287.14 GPRESSAVG: 2126300 685.538 55.1335 71.8057 50.6707 716.769 69.1237 69.2429 62.1667 -1293.91 ENERGY: 2126300 6391.9055 12226.7333 5056.2152 266.0698 -113321.9080 1034.1060 3.4974 0.0000 35049.1549 -53294.2258 307.0789 -88343.3807 -53102.6336 308.8518 -12397.6559 -250.4677 455952.1997 38.5662 36.1306 SMD 2126400 -17.9329 -4.5138 -15.6054 0 0 -97.4884 PRESSURE: 2126400 -11255.1 270.044 295.171 270.044 -11260.2 -242.6 312.296 -233.846 -13624.7 GPRESSURE: 2126400 743.659 207.016 313.087 26.1403 846.614 -327.444 253.798 -115.657 -1256.4 PRESSAVG: 2126400 648.316 223.307 31.9911 223.307 600.548 -51.996 50.6658 -37.9784 -1389.88 GPRESSAVG: 2126400 637.586 217.329 26.9948 221.289 605.83 -50.276 51.1302 -36.18 -1390.71 ENERGY: 2126400 6451.3037 12123.9392 4964.3373 253.7205 -113759.0307 1421.9918 2.8398 0.0000 35261.0815 -53279.8168 308.9357 -88540.8983 -53092.6534 308.3798 -12046.6440 111.2911 454846.1435 -47.0043 -49.0981 SMD 2126500 -17.371 -4.69471 -15.8126 0 0 -25.8493 PRESSURE: 2126500 -11137.9 15.764 259.74 15.764 -11330.9 20.1911 276.249 39.2832 -13001.1 GPRESSURE: 2126500 917.93 -43.6823 109.053 5.56584 785.258 -144.952 158.285 -54.6845 -775.739 PRESSAVG: 2126500 651.053 157.157 9.74725 157.157 577.042 -9.91147 29.6127 3.49361 -1183.49 GPRESSAVG: 2126500 657.467 161.742 11.9477 153.193 569.78 -10.8859 35.5125 14.4238 -1176.15 ENERGY: 2126500 6376.9720 12234.4611 5037.4694 234.9396 -113853.8586 1336.6818 3.1994 0.0000 35251.8712 -53378.2643 308.8550 -88630.1354 -53193.3763 308.7674 -11823.3228 309.1497 455392.6856 14.8676 17.0332 SMD 2126600 -17.1812 -5.12553 -15.7525 0 0 -47.0678 PRESSURE: 2126600 -11165.1 84.5928 -150.182 84.5928 -11354.6 293.708 -128.442 308.342 -13201.1 GPRESSURE: 2126600 824.975 292.112 -129.711 41.7349 679.353 215.415 -128.349 84.3617 -1183.03 PRESSAVG: 2126600 599.732 167.786 142.376 167.786 628.083 81.5304 160.836 96.4447 -1222.79 GPRESSAVG: 2126600 606.495 167.613 138.659 173.923 633.344 72.7207 151.804 93.7881 -1227 ENERGY: 2126600 6367.6068 12249.0350 4949.3341 237.8388 -113660.1410 1325.8985 3.3212 0.0000 35265.5616 -53261.5450 308.9749 -88527.1066 -53077.1888 309.0935 -11906.9547 107.0992 454815.7188 1.6759 4.2801 SMD 2126700 -17.8885 -5.36839 -15.6025 0 0 -99.527 PRESSURE: 2126700 -11103 -47.8072 -50.193 -47.8072 -11631.6 -14.5064 -33.4479 2.0919 -12869.1 GPRESSURE: 2126700 755.838 -83.9074 -35.5328 22.3573 571.266 -72.0607 21.4105 -35.5438 -1059.73 PRESSAVG: 2126700 738.511 79.4303 34.6555 79.4303 553.476 130.998 52.7698 150.173 -1350.44 GPRESSAVG: 2126700 746.436 80.9895 30.4785 90.8175 565.329 128.929 58.7111 147.783 -1350.36 ENERGY: 2126700 6405.5574 12219.0050 5058.7603 243.6681 -113359.8477 1037.3460 3.5001 0.0000 35156.2200 -53235.7907 308.0169 -88392.0107 -53055.3301 309.2399 -11867.8959 89.1240 455241.4384 -19.4850 -12.8643 SMD 2126800 -17.5459 -5.35129 -15.3153 0 0 -199.656 PRESSURE: 2126800 -11887.5 488.164 -257.001 488.164 -11899.9 19.7444 -235.349 37.3811 -13656.7 GPRESSURE: 2126800 504.485 307.976 -93.4203 267.663 284.357 25.0881 -252.98 17.9298 -1683.27 PRESSAVG: 2126800 625.882 100.46 -11.9485 100.46 622.524 7.21434 9.1504 25.7695 -1197.91 GPRESSAVG: 2126800 619.946 89.9607 -0.640177 90.4381 624.907 20.7626 0.290267 26.0773 -1196.75 ENERGY: 2126800 6423.7501 12154.4403 5018.7846 237.3740 -113344.6775 1095.0359 3.3789 0.0000 35142.2499 -53269.6637 307.8945 -88411.9137 -53086.1742 309.3254 -12481.3537 -298.1434 455343.0618 16.8328 16.0343 SMD 2126900 -17.3527 -5.29305 -15.4777 0 0 -143.581 PRESSURE: 2126900 -11780.3 75.6332 -331.038 75.6332 -11447.4 374.553 -312.293 388.477 -13038.8 GPRESSURE: 2126900 798.49 77.7887 -172.441 127.876 837.358 299.723 -199.235 255.409 -1083.38 PRESSAVG: 2126900 653.792 170.55 -122.925 170.55 567.435 0.0896026 -103.056 16.6492 -1316.96 GPRESSAVG: 2126900 654.809 168.032 -133.199 171.751 556.98 -1.87356 -90.1221 24.6696 -1319.08 ENERGY: 2126900 6360.9713 12172.4653 4990.1976 255.0526 -113275.8845 1166.0425 2.3782 0.0000 35091.5251 -53237.2519 307.4501 -88328.7769 -53052.2061 308.7123 -12088.8576 184.1544 456488.1807 -31.9120 -35.7648 SMD 2127000 -17.5453 -5.16216 -15.8098 0 0 -28.5634 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2127000 -11982.2 441.132 -94.6821 441.132 -11418.8 81.7507 -85.0103 103.968 -13509.7 GPRESSURE: 2127000 559.832 295.043 150.022 318.205 817.142 163.314 -131.228 73.8861 -1261.97 PRESSAVG: 2127000 742.811 94.4716 -70.0406 94.4716 635.803 8.40292 -54.0377 28.8349 -1296.74 GPRESSAVG: 2127000 742.787 100.367 -66.158 85.3259 630.484 -0.0411747 -56.6206 21.5877 -1286.37 TIMING: 2127000 CPU: 19905.1, 0.0229639/step Wall: 19905.1, 0.0229639/step, 32.7362 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2127000 6364.5665 12263.4391 4960.0411 227.8204 -113380.3738 1167.3317 1.8485 0.0000 35168.7619 -53226.5647 308.1268 -88395.3266 -53037.4863 308.4666 -12303.5868 38.3353 455574.2146 27.2902 28.9674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2127000 WRITING COORDINATES TO DCD FILE AT STEP 2127000 WRITING COORDINATES TO RESTART FILE AT STEP 2127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2127000 FINISHED WRITING RESTART VELOCITIES SMD 2127100 -17.5543 -5.32382 -15.7922 0 0 -35.023 PRESSURE: 2127100 -11537.2 237.082 -336.179 237.082 -11699.5 74.8183 -321.418 91.7407 -13716.5 GPRESSURE: 2127100 947.47 137.915 -116.412 -2.84043 457.791 33.893 -231.756 22.5751 -1349.71 PRESSAVG: 2127100 812.532 159.851 -91.5101 159.851 528.955 8.68786 -78.8394 29.1579 -1294.15 GPRESSAVG: 2127100 811.575 165.935 -88.7027 167.923 532.649 14.2882 -75.4826 30.9807 -1300.57 ENERGY: 2127100 6344.4242 12103.3984 4972.3669 261.5877 -113640.1289 1324.7176 2.2390 0.0000 35351.0003 -53280.3949 309.7235 -88631.3952 -53093.4779 309.3013 -12317.7357 18.5184 455674.7527 15.7788 14.5499 SMD 2127200 -17.5489 -5.24852 -15.9146 0 -0 7.14266 PRESSURE: 2127200 -11282.8 -24.9331 53.4925 -24.9331 -11830 -218.268 67.6393 -192.387 -13557.8 GPRESSURE: 2127200 795.72 51.441 279.015 -45.32 267.996 -288.307 48.383 -100.228 -1250.45 PRESSAVG: 2127200 879.597 154.882 -37.2839 154.882 454.7 -28.4437 -25.5514 -7.70019 -1357.4 GPRESSAVG: 2127200 869.052 146.198 -36.7095 156.6 457.284 -30.3737 -40.4484 -6.71979 -1349.35 ENERGY: 2127200 6407.9643 12236.4023 5007.6473 233.0988 -113632.3830 1181.3148 3.4211 0.0000 35312.8413 -53249.6931 309.3892 -88562.5344 -53063.0818 309.5267 -12223.5457 -62.2448 455772.6095 -7.7000 -7.6712 LDB: ============= START OF LOAD BALANCING ============== 19917.3 LDB: ============== END OF LOAD BALANCING =============== 19917.3 SMD 2127300 -17.4322 -5.13195 -16.1938 0 -0 103.801 PRESSURE: 2127300 -11278 301.982 -371.729 301.982 -11760.8 128.388 -356.12 152.38 -13651.7 GPRESSURE: 2127300 701.111 171.374 -124.035 199.478 219.102 -19.308 -81.5087 73.3679 -1585.99 PRESSAVG: 2127300 735.866 173.042 -98.9097 173.042 598.795 -31.6933 -80.776 -9.01584 -1219.34 GPRESSAVG: 2127300 742.841 178.863 -99.6471 168.586 598.991 -33.4835 -66.3811 -9.61084 -1229.11 ENERGY: 2127300 6384.6744 12337.9267 5019.1931 256.8528 -113235.7482 927.4277 3.1660 0.0000 35189.1434 -53117.3640 308.3054 -88306.5074 -52932.3295 309.1246 -12230.1759 -221.9248 455880.9683 38.4407 37.5741 LDB: ============= START OF LOAD BALANCING ============== 19919.6 LDB: TIME 19919.6 LOAD: AVG 1.50445 MAX 1.59916 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21961 LDB: TIME 19919.6 LOAD: AVG 1.50445 MAX 1.57833 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21961 LDB: ============== END OF LOAD BALANCING =============== 19919.6 SMD 2127400 -17.6656 -5.2848 -16.3844 0 -0 169.658 PRESSURE: 2127400 -11283.3 248.94 -371.424 248.94 -11524.3 -128.306 -364.317 -102.698 -13342.1 GPRESSURE: 2127400 861.775 314.698 -125.998 221.562 808.099 -73.8319 -142.294 -69.351 -1211.25 PRESSAVG: 2127400 830.404 98.976 -47.0326 98.976 490.546 19.2288 -36.267 45.2335 -1186.97 GPRESSAVG: 2127400 828.838 92.2443 -50.1185 98.5108 492.157 17.1026 -37.9984 35.6956 -1179.02 ENERGY: 2127400 6351.7022 12243.9177 4962.4022 251.6261 -113397.0648 1164.9716 2.6232 0.0000 35302.7980 -53117.0238 309.3012 -88419.8219 -52923.3166 309.1800 -12049.9297 152.8761 455751.1930 44.6603 47.3242 SMD 2127500 -17.211 -5.17372 -16.454 0 -0 193.508 PRESSURE: 2127500 -11174.4 317.801 -251.624 317.801 -11480.9 -303.65 -244.795 -280.854 -13131.7 GPRESSURE: 2127500 1024.26 193.81 -124.078 199.145 851.779 -152.695 -1.37153 -73.4247 -896.63 PRESSAVG: 2127500 620.521 147.103 -26.5882 147.103 580.219 -96.8092 -21.5015 -72.9038 -1262.55 GPRESSAVG: 2127500 626.121 156.755 -23.4773 152.718 577.323 -94.1893 -30.0901 -64.6365 -1273.7 ENERGY: 2127500 6392.0810 12187.0633 5003.2736 245.9518 -113369.7690 1227.1024 2.4634 0.0000 35203.3721 -53108.4615 308.4301 -88311.8336 -52923.2902 309.7940 -11928.9915 326.4683 455646.8038 -20.6027 -23.4188 SMD 2127600 -17.2838 -4.62188 -16.2919 0 -0 136.848 PRESSURE: 2127600 -11229.8 234.53 -9.75821 234.53 -11568.1 -560.584 8.13029 -530.018 -14270.3 GPRESSURE: 2127600 899.851 78.9925 162.439 135.101 762.781 -521.617 32.7273 -330.479 -1591.2 PRESSAVG: 2127600 662.361 126.186 -51.3143 126.186 605.357 37.6003 -37.3635 65.1955 -1284.8 GPRESSAVG: 2127600 653.974 125.537 -53.7955 121.33 605.659 30.0807 -29.6261 66.1108 -1281.05 ENERGY: 2127600 6298.1503 12347.5383 4978.6283 236.6068 -113633.8052 1338.8266 4.5251 0.0000 35322.8346 -53106.6952 309.4767 -88429.5297 -52924.1022 309.9358 -12356.0323 23.8114 455443.1805 -5.6926 -7.1379 SMD 2127700 -17.8534 -4.33199 -16.065 0 -0 57.6545 PRESSURE: 2127700 -11784.8 141.919 -113.508 141.919 -11770.1 -33.2009 -85.3378 -15.563 -13384.5 GPRESSURE: 2127700 674.133 257.063 -27.6019 249.662 451.872 -77.7207 -190.999 -65.9541 -1295.1 PRESSAVG: 2127700 620.388 124.252 -24.5662 124.252 616.229 -71.4192 -2.15772 -47.7999 -1264.56 GPRESSAVG: 2127700 624.478 125.654 -38.2473 124.475 616.406 -59.9973 3.40137 -47.0988 -1266.83 ENERGY: 2127700 6397.4399 12233.3914 5052.6727 256.7667 -113580.3352 1278.9002 3.3480 0.0000 35295.7103 -53062.1060 309.2391 -88357.8163 -52874.2698 309.6382 -12313.1018 -56.3634 455071.0993 -9.3134 -8.6474 SMD 2127800 -17.7521 -4.42061 -15.9198 0 -0 6.86288 PRESSURE: 2127800 -12373.4 78.527 -21.3334 78.527 -11691.8 -166.707 -0.0948622 -147.733 -13657.9 GPRESSURE: 2127800 280.313 74.0108 -126.327 190.106 315.042 -124.25 -207.484 -57.3027 -1525.94 PRESSAVG: 2127800 700.758 63.6687 14.9361 63.6687 558.421 26.0138 36.0493 46.0697 -1200.12 GPRESSAVG: 2127800 707.029 68.0623 22.0169 52.5292 551.561 22.4509 29.9007 51.3837 -1200.04 ENERGY: 2127800 6512.2880 12131.3337 5045.4642 254.7780 -113404.7259 1137.4853 2.9477 0.0000 35269.2022 -53051.2269 309.0068 -88320.4291 -52867.0375 309.9286 -12574.3581 -310.1934 455781.8958 19.6879 19.5164 SMD 2127900 -17.7946 -4.58279 -16.0138 0 -0 39.1864 PRESSURE: 2127900 -11483.4 -33.5673 322.745 -33.5673 -11680.9 67.8519 346.653 90.8041 -13304.2 GPRESSURE: 2127900 859.687 75.0837 135.408 30.0473 720.584 39.0573 53.9203 86.7451 -1053.18 PRESSAVG: 2127900 678.718 82.8849 27.3652 82.8849 666.708 -49.6303 49.3406 -26.4201 -1365.04 GPRESSAVG: 2127900 676.916 75.095 26.1598 91.3184 666.149 -54.6972 50.1151 -34.0682 -1356.77 ENERGY: 2127900 6396.3844 12397.0512 5066.8567 248.5437 -113604.5154 1353.0832 4.0697 0.0000 35092.5034 -53046.0232 307.4587 -88138.5265 -52864.8206 309.4140 -12156.1854 175.6956 455255.9934 -6.5375 -4.5667 SMD 2128000 -17.7558 -4.96792 -15.9087 0 -0 2.33882 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2128000 -11232.8 -559.774 -344.958 -559.774 -11543.8 -210.696 -330.216 -199.296 -13667.9 GPRESSURE: 2128000 940.692 -341.978 -246.857 -373.367 711.421 -130.262 -80.8552 -111.317 -1252.72 PRESSAVG: 2128000 776.087 58.4619 44.9764 58.4619 555.846 -82.5702 69.6091 -66.4437 -1346.65 GPRESSAVG: 2128000 774.452 60.6775 45.5804 59.7588 558.218 -80.4286 72.958 -63.7313 -1353.8 TIMING: 2128000 CPU: 19928.1, 0.0230052/step Wall: 19928.1, 0.0230052/step, 32.7887 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2128000 6355.1059 12266.9676 5045.4451 237.1631 -113555.3264 1261.5309 1.5817 0.0000 35437.1938 -52950.3384 310.4787 -88387.5322 -52763.6842 310.4770 -12148.1729 133.1309 455770.3181 -4.9043 -7.0441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2128000 WRITING COORDINATES TO DCD FILE AT STEP 2128000 WRITING COORDINATES TO RESTART FILE AT STEP 2128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2128000 FINISHED WRITING RESTART VELOCITIES SMD 2128100 -17.4935 -5.56821 -15.9087 0 -0 1.96373 PRESSURE: 2128100 -11420.4 16.9221 349.819 16.9221 -11668.2 -312.63 371.106 -300.418 -14001.3 GPRESSURE: 2128100 607.133 -7.92566 284.519 81.3382 569.66 -156.192 172.643 -290.137 -1715.83 PRESSAVG: 2128100 675.352 36.4918 59.6614 36.4918 585.504 -12.3497 75.4615 0.386274 -1289.57 GPRESSAVG: 2128100 670.508 30.1187 73.5988 42.5412 585.926 -6.28849 70.581 -0.608083 -1284.2 ENERGY: 2128100 6502.4585 12321.9697 4979.4678 237.2031 -113189.4862 1022.2180 3.1956 0.0000 35222.4593 -52900.5141 308.5973 -88122.9734 -52716.0469 309.9801 -12363.2953 -179.6780 456372.6751 -9.5699 -9.2545 SMD 2128200 -17.1107 -5.72833 -15.9939 0 -0 31.2196 PRESSURE: 2128200 -12048.7 -69.9071 396.452 -69.9071 -11619.8 57.1967 409.901 78.6059 -13958.1 GPRESSURE: 2128200 322.68 123.241 115.176 27.25 556.82 84.5725 312.887 130.8 -1659.85 PRESSAVG: 2128200 614.964 7.38149 137.123 7.38149 699.815 -40.7344 155.188 -23.8477 -1297.21 GPRESSAVG: 2128200 627.089 12.0157 133.558 2.98602 687.457 -37.0775 146.609 -31.0467 -1302.49 ENERGY: 2128200 6395.0415 12388.2295 5059.5593 236.4259 -113277.4231 865.6517 3.9483 0.0000 35474.7919 -52853.7750 310.8081 -88328.5669 -52665.2050 310.9036 -12542.2033 -260.1160 455521.6828 5.8569 4.0193 SMD 2128300 -17.1368 -5.38733 -15.9485 0 -0 15.1146 PRESSURE: 2128300 -11325.8 -133.644 351.38 -133.644 -11198.4 -314.483 356.275 -294.993 -13077.1 GPRESSURE: 2128300 919.082 -37.7724 190.301 33.0448 1043.09 -168.976 293.798 -148.406 -991.956 PRESSAVG: 2128300 652.132 20.9702 124.546 20.9702 597.608 -57.7194 133.588 -39.3032 -1166.1 GPRESSAVG: 2128300 650.542 18.9434 120.64 24.2928 605.101 -65.677 143.388 -32.9596 -1166.25 ENERGY: 2128300 6443.9281 12215.7842 5117.7026 228.0896 -113483.8168 1162.8958 4.0212 0.0000 35467.0797 -52844.3157 310.7405 -88311.3953 -52659.3462 311.1980 -11867.0675 323.4040 454944.9888 27.8812 29.7985 SMD 2128400 -17.0952 -5.13212 -15.7413 0 0 -57.2 PRESSURE: 2128400 -11445.1 -220.955 104.854 -220.955 -11486.1 331.094 106.459 351.843 -13305.2 GPRESSURE: 2128400 866.889 -135.34 -7.54804 -233.478 809.14 113.754 150.614 148.367 -1359.73 PRESSAVG: 2128400 574.233 54.7856 84.3812 54.7856 647.86 -43.5612 87.4064 -21.1644 -1236.6 GPRESSAVG: 2128400 564.96 48.3244 82.4673 44.9228 651.45 -42.2701 83.5697 -21.4783 -1240.92 ENERGY: 2128400 6425.4035 12288.2707 5038.4944 246.4392 -113525.3427 1277.1342 1.8835 0.0000 35421.3705 -52826.3467 310.3400 -88247.7172 -52633.2514 310.6339 -12078.8348 105.4324 455453.0883 -4.8369 -8.1697 SMD 2128500 -17.4704 -5.10965 -15.7647 0 0 -49.4412 PRESSURE: 2128500 -11949.1 -48.9991 104.709 -48.9991 -11075.2 -39.5311 115.545 -15.0376 -13360.9 GPRESSURE: 2128500 217.134 -72.3578 112.989 -174.718 583.399 -165.307 241.501 -30.0523 -1591.44 PRESSAVG: 2128500 605.141 41.3481 158.215 41.3481 651.698 -5.50058 164.539 14.7112 -1217.07 GPRESSAVG: 2128500 602.706 47.969 156.114 45.818 642.876 -6.48188 168.232 8.15299 -1215.05 ENERGY: 2128500 6465.1574 12319.0920 5025.4437 264.7117 -113148.6088 950.2942 2.2063 0.0000 35342.1074 -52779.5961 309.6456 -88121.7035 -52597.9045 310.0766 -12128.4019 -263.6358 456195.4071 13.2546 10.1769 SMD 2128600 -17.9069 -5.05901 -15.8388 0 0 -24.0321 PRESSURE: 2128600 -11127.9 20.8454 89.6448 20.8454 -11564.6 -95.3126 97.9555 -70.3144 -12549 GPRESSURE: 2128600 747.126 146.806 164.545 107.278 537.564 -48.8069 183.775 49.2759 -748.094 PRESSAVG: 2128600 573.024 -102.999 186.808 -102.999 593.075 -70.7811 198.943 -47.8374 -1287.14 GPRESSAVG: 2128600 572.486 -94.2814 181.168 -108.832 598.807 -71.088 198.784 -32.5943 -1283.75 ENERGY: 2128600 6418.0361 12268.4380 5030.5240 254.7266 -113652.1611 1507.0145 1.8850 0.0000 35311.9078 -52859.6291 309.3810 -88171.5369 -52673.1814 310.5273 -11747.1729 178.8654 456173.9450 -40.3469 -37.4848 SMD 2128700 -17.8945 -5.1389 -15.7311 0 0 -61.8094 PRESSURE: 2128700 -11597.5 17.704 17.659 17.704 -11646.4 -329.722 24.9589 -295.905 -12905.7 GPRESSURE: 2128700 546.736 69.9186 244.809 -30.2033 628.819 -104.879 146.652 -219.123 -1094.65 PRESSAVG: 2128700 636.58 49.4036 175.52 49.4036 447.363 -14.6614 182.033 16.3104 -1117.79 GPRESSAVG: 2128700 644.778 39.6712 185.629 48.9723 452.429 -8.46627 183.139 10.8875 -1119.9 ENERGY: 2128700 6481.5602 12345.3335 5042.8805 231.3252 -113594.9302 1262.0982 2.4306 0.0000 35333.6711 -52895.6310 309.5717 -88229.3021 -52712.4307 310.4929 -12049.8519 26.9684 456339.6356 -11.2816 -7.5638 SMD 2128800 -17.8878 -5.45949 -15.5223 0 0 -134.69 PRESSURE: 2128800 -11627.8 239.196 -37.5567 239.196 -11525.4 -3.40273 -28.9185 27.0869 -13842.1 GPRESSURE: 2128800 372.133 194.046 59.7321 51.8646 582.476 103.931 -87.8142 11.7891 -1722.02 PRESSAVG: 2128800 592.016 49.6392 132.866 49.6392 597.37 -58.7637 142.82 -29.5972 -1181.28 GPRESSAVG: 2128800 582.798 40.6356 127.716 56.0531 605.272 -57.5032 143.175 -30.3663 -1177.26 ENERGY: 2128800 6387.9009 12173.8355 5004.9359 245.2918 -113348.1304 1217.4155 2.4548 0.0000 35476.5261 -52839.7700 310.8233 -88316.2960 -52656.2987 310.5971 -12331.7621 -255.8050 456600.6958 2.7003 3.6037 SMD 2128900 -17.2805 -5.17121 -15.7901 0 0 -41.9966 PRESSURE: 2128900 -11516.8 100.477 252.384 100.477 -12050.2 -33.9618 266.66 -10.2852 -13158.9 GPRESSURE: 2128900 891.615 32.4807 152.78 86.7096 534.31 -193.143 165.297 95.9364 -1241.05 PRESSAVG: 2128900 680.683 -9.03195 222.097 -9.03195 466.609 50.7132 234.74 78.0965 -1207.61 GPRESSAVG: 2128900 684.107 -2.76644 225.144 -3.59237 467.242 44.9295 227.133 79.3081 -1202.74 ENERGY: 2128900 6475.9357 12117.8454 5023.8974 252.3883 -113604.4711 1532.4768 1.9416 0.0000 35323.9080 -52876.0778 309.4861 -88199.9858 -52691.7459 310.1554 -12241.9626 61.6253 456556.9194 -20.1053 -17.1291 SMD 2129000 -17.262 -5.24224 -16.217 0 -0 105.955 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2129000 -11685.2 191.068 -32.0132 191.068 -12360.9 234.166 -22.0124 268.546 -13543.3 GPRESSURE: 2129000 528.77 48.4153 -108.608 -0.885989 179.386 57.3587 3.31381 87.9535 -1661.85 PRESSAVG: 2129000 632.995 62.0538 139.875 62.0538 493.478 151.8 151.742 180.166 -1108.64 GPRESSAVG: 2129000 638.632 67.1994 134.373 60.6572 492.269 152.666 148.781 183.357 -1119.5 TIMING: 2129000 CPU: 19951.1, 0.0230106/step Wall: 19951.1, 0.0230106/step, 32.7901 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2129000 6367.7367 12283.9212 5058.2714 252.4715 -113484.9795 1214.4212 3.1786 0.0000 35429.6162 -52875.3627 310.4123 -88304.9789 -52693.2660 310.3770 -12529.7786 -317.8985 456262.4939 5.9428 3.8002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2129000 WRITING COORDINATES TO DCD FILE AT STEP 2129000 WRITING COORDINATES TO RESTART FILE AT STEP 2129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2129000 FINISHED WRITING RESTART VELOCITIES SMD 2129100 -17.2137 -5.1977 -16.3563 0 -0 153.994 PRESSURE: 2129100 -11305.4 -41.9039 467.318 -41.9039 -11946.5 102.456 472.392 135.171 -12739.6 GPRESSURE: 2129100 793.389 57.0471 83.5886 -38.3035 535.109 30.5908 245.035 -63.8837 -901.798 PRESSAVG: 2129100 722.327 42.7383 114.396 42.7383 577.254 -19.4941 119.655 17.1537 -1288.43 GPRESSAVG: 2129100 715.381 39.4979 110.949 37.0654 571.073 -24.4186 119.207 9.85538 -1286.56 ENERGY: 2129100 6404.3689 12266.7654 5049.7409 234.2956 -113318.6630 1185.2633 3.0524 0.0000 35298.1016 -52877.0749 309.2600 -88175.1765 -52693.4812 310.7602 -11997.1749 142.2336 455377.9192 3.7164 -0.0341 SMD 2129200 -17.501 -5.01788 -16.156 0 -0 84.0538 PRESSURE: 2129200 -11667.8 1.25418 113.739 1.25418 -11911 252.115 124.25 283.233 -13207.5 GPRESSURE: 2129200 872.104 -2.55173 99.2457 -204.474 739.688 285.717 184.965 209.241 -1022.74 PRESSAVG: 2129200 866.954 -47.6601 124.051 -47.6601 437.446 107.275 132.583 143.357 -1269.37 GPRESSAVG: 2129200 871.014 -47.8151 124.648 -52.4632 434.179 113.217 131.994 139.206 -1260.73 ENERGY: 2129200 6339.0833 12262.7748 5075.0528 255.3233 -113633.7166 1403.4032 3.3885 0.0000 35425.5373 -52869.1534 310.3765 -88294.6907 -52680.7937 310.0906 -12262.1100 196.3504 455239.8740 11.6766 14.8215 SMD 2129300 -17.9363 -4.40832 -16.164 0 -0 86.5002 PRESSURE: 2129300 -11362 -284.535 143.921 -284.535 -11920 -179.66 168.335 -167.937 -13101.4 GPRESSURE: 2129300 842.052 -244.149 187.875 -216.906 448.035 -178.197 325.858 31.4959 -1137.98 PRESSAVG: 2129300 828.972 -11.2499 191.612 -11.2499 331.173 55.9441 201.806 79.4213 -1174.6 GPRESSAVG: 2129300 823.768 1.32616 198.418 -7.46971 338.162 55.2321 212.237 86.32 -1177.68 ENERGY: 2129300 6302.6951 12394.3662 5035.3072 247.0140 -113242.7632 1102.3203 2.1375 0.0000 35199.3895 -52959.5333 308.3952 -88158.9228 -52775.3195 309.6406 -12127.7897 50.7023 455209.0538 -4.8168 -5.2501 SMD 2129400 -17.3414 -4.91753 -15.9004 0 0 -5.40577 PRESSURE: 2129400 -11538.7 121.722 599.88 121.722 -12032.6 343.494 610.771 363.918 -14008.3 GPRESSURE: 2129400 654.892 115.348 379.288 -44.7734 158.137 192.259 234.989 189.839 -1757.52 PRESSAVG: 2129400 912.829 -46.0136 195.825 -46.0136 410.964 57.0904 207.956 72.4674 -1276.56 GPRESSAVG: 2129400 913.035 -50.2316 194.766 -38.8844 404.99 60.4357 206.115 63.9903 -1277.47 ENERGY: 2129400 6453.7500 12456.6391 5079.4667 234.3603 -113435.2652 1192.3617 2.2967 0.0000 35108.5442 -52907.8465 307.5992 -88016.3907 -52721.9990 310.3442 -12526.5558 -314.8299 455983.8512 15.7433 13.5169 SMD 2129500 -17.0457 -5.38278 -15.883 0 0 -11.8046 PRESSURE: 2129500 -11422.8 213.48 224.083 213.48 -11849.2 155.114 234.06 170.183 -13105 GPRESSURE: 2129500 959.685 -102.361 -25.8265 -74.4518 918.327 117.559 55.532 204.464 -684.685 PRESSAVG: 2129500 782.21 -65.3765 141.012 -65.3765 448.971 82.2941 152.201 99.7625 -1224.69 GPRESSAVG: 2129500 777.376 -81.6452 148.562 -73.8193 449.245 74.0336 143.431 105.654 -1219.13 ENERGY: 2129500 6429.2421 12223.7848 5041.8734 254.8166 -113627.9524 1243.0600 1.0627 0.0000 35467.8582 -52966.2545 310.7473 -88434.1127 -52781.1661 309.6714 -12125.6501 397.7755 455355.6389 2.1649 2.4958 SMD 2129600 -17.2347 -5.63631 -15.5715 0 0 -120.359 PRESSURE: 2129600 -10659.5 -291.751 227.769 -291.751 -11400.6 295.094 242.239 324.298 -12859.7 GPRESSURE: 2129600 1388.78 -205.667 117.156 -117.911 765.433 9.06962 134.233 205.685 -830.038 PRESSAVG: 2129600 815.678 -148.905 159.087 -148.905 347.945 137.674 171.479 158.74 -1156.16 GPRESSAVG: 2129600 823.288 -133.945 158.28 -147.998 340.271 141.147 180.187 151.305 -1163.03 ENERGY: 2129600 6391.1134 12224.2012 5014.7427 227.4449 -113650.9863 1510.8452 2.6256 0.0000 35290.9071 -52989.1062 309.1970 -88280.0133 -52802.5165 310.3072 -11639.9316 441.3902 454853.3313 2.4876 0.1761 SMD 2129700 -17.3463 -5.83189 -15.6965 0 0 -77.3006 PRESSURE: 2129700 -11710 183.505 252.538 183.505 -12279.5 346.027 263.931 373.611 -13465.9 GPRESSURE: 2129700 348.985 79.9474 347.805 190.159 81.1016 84.2446 75.0302 190.087 -1454.91 PRESSAVG: 2129700 805.238 -8.37159 69.4484 -8.37159 465.44 81.0092 85.0123 109.453 -1314.63 GPRESSAVG: 2129700 803.615 -11.7085 70.2913 -0.415357 473.104 77.059 76.1101 117.935 -1313.84 ENERGY: 2129700 6363.9560 12335.4942 5021.1641 276.2217 -113467.2564 1020.2053 2.3131 0.0000 35553.2570 -52894.6450 311.4955 -88447.9020 -52708.8884 310.6593 -12485.1290 -341.6076 455660.6496 -14.6504 -12.3746 SMD 2129800 -17.026 -5.93075 -16.3255 0 -0 140.855 PRESSURE: 2129800 -11223 -66.3743 -22.4146 -66.3743 -11314.5 206.082 -17.3538 238.481 -13304.9 GPRESSURE: 2129800 1090.01 -206.206 54.589 11.1669 920.242 -27.1092 -146.925 254.932 -1027.07 PRESSAVG: 2129800 778.683 -144.535 69.4196 -144.535 441.802 4.25742 75.7404 37.6334 -1293.28 GPRESSAVG: 2129800 779.418 -151.635 65.0945 -151.65 446.034 3.28087 85.5714 34.5231 -1286.7 ENERGY: 2129800 6351.4580 12284.2707 5052.0288 248.5032 -113714.4753 1522.2971 2.3310 0.0000 35344.7632 -52908.8233 309.6688 -88253.5866 -52726.0654 310.7316 -11947.4891 327.7279 454772.8023 -24.2634 -20.4158 SMD 2129900 -17.283 -5.38217 -15.9501 0 -0 10.1229 PRESSURE: 2129900 -12329.5 -255.704 425.628 -255.704 -12037.1 405.764 442.136 442.304 -13576.7 GPRESSURE: 2129900 -29.1066 -88.5295 300.409 -288.881 99.6553 238.677 168.644 246.206 -1564.43 PRESSAVG: 2129900 858.662 -45.8818 178.642 -45.8818 524.187 28.1396 189.904 63.1307 -1366.94 GPRESSAVG: 2129900 856.831 -52.549 167.676 -42.8668 514.456 35.5194 185.471 64.3619 -1369.33 ENERGY: 2129900 6441.4581 12299.0395 5021.1337 259.3385 -113417.8712 1118.3677 4.1366 0.0000 35251.0591 -53023.3380 308.8479 -88274.3972 -52834.0002 309.8366 -12647.7481 -497.9614 456156.2728 5.3024 0.6507 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2130000 -17.7162 -4.80927 -15.6927 0 0 -79.6612 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2130000 -11147.4 -567.905 282.051 -567.905 -11465.5 121.807 302.693 149.222 -12834 GPRESSURE: 2130000 1007.11 -266.079 108.165 -407.231 871.975 176.559 232.582 57.2051 -760.518 PRESSAVG: 2130000 787.016 -168.105 130.577 -168.105 507.592 75.5174 150.984 107.089 -1229.1 GPRESSAVG: 2130000 783.778 -162.033 141.524 -164.743 520.27 72.7676 147.162 97.2255 -1230.46 TIMING: 2130000 CPU: 19974, 0.0229121/step Wall: 19974, 0.0229121/step, 32.6434 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130000 6392.8933 12239.9130 4981.5257 241.8525 -113516.8282 1401.9765 3.1922 0.0000 35218.2144 -53037.2605 308.5601 -88255.4750 -52851.8002 309.5641 -11815.6009 372.8550 455823.7458 21.8348 24.5297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2130000 WRITING COORDINATES TO DCD FILE AT STEP 2130000 WRITING COORDINATES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART VELOCITIES SMD 2130100 -17.8639 -4.52104 -15.6372 0 0 -99.2852 PRESSURE: 2130100 -11469.2 -126.433 160.56 -126.433 -12063.9 112.873 175.513 134.179 -12910.7 GPRESSURE: 2130100 530.88 -213.32 46.423 -67.2103 93.9314 -2.33397 104.728 364.297 -967.605 PRESSAVG: 2130100 771.92 -151.487 185.955 -151.487 489.813 103.839 205.007 127.082 -1231.9 GPRESSAVG: 2130100 774.657 -144.208 179.752 -153.661 487.207 102.798 213.234 145.646 -1240.85 ENERGY: 2130100 6396.7843 12141.6489 4972.0239 246.0358 -113340.8049 1029.7311 1.7340 0.0000 35524.8080 -53028.0391 311.2463 -88552.8471 -52845.7381 308.7191 -12147.9397 -114.2644 455778.1047 9.9456 7.0044 SMD 2130200 -17.7322 -4.94656 -15.6535 0 0 -93.9865 PRESSURE: 2130200 -11451.7 -383.815 394.4 -383.815 -11838.7 -11.6503 406.551 15.762 -12981.5 GPRESSURE: 2130200 958.232 -89.672 261.874 -168.003 611.376 -237.755 387.012 -59.9204 -828.418 PRESSAVG: 2130200 663.293 -62.5893 242.601 -62.5893 479.664 17.8566 255.879 43.5416 -1121.93 GPRESSAVG: 2130200 666.828 -67.8316 249.371 -63.638 477.065 20.8706 258.594 32.5536 -1119.11 ENERGY: 2130200 6444.3853 12199.0175 4976.9431 238.2701 -113705.4283 1439.5621 2.2321 0.0000 35338.4375 -53066.5806 309.6134 -88405.0181 -52887.8823 310.1957 -12090.6279 247.0635 455035.0777 7.0100 8.2598 SMD 2130300 -17.7106 -5.55214 -15.7969 0 0 -44.5025 PRESSURE: 2130300 -11556.3 292.785 -25.928 292.785 -12050.1 5.97618 -10.06 31.4226 -13086 GPRESSURE: 2130300 536.341 246.132 -38.6182 277.439 334.191 -47.4175 -79.5779 23.2073 -1267.25 PRESSAVG: 2130300 695.167 -153.98 91.8084 -153.98 443.372 70.8445 105.554 91.8557 -1170.44 GPRESSAVG: 2130300 695.498 -152.948 102.599 -155.471 440.127 71.7508 99.6855 91.5304 -1166.65 ENERGY: 2130300 6434.0410 12126.9668 5030.5718 249.4180 -113289.2662 1120.1579 2.8404 0.0000 35275.6165 -53049.6539 309.0630 -88325.2704 -52858.8962 309.1051 -12230.7928 -132.2397 456067.4653 -10.6346 -10.3429 SMD 2130400 -17.4248 -5.99529 -15.9631 0 -0 12.876 PRESSURE: 2130400 -11673.1 -198.692 330.305 -198.692 -11810.4 106.514 347.139 123.947 -13464.8 GPRESSURE: 2130400 512.168 -52.3336 81.8987 -141.705 311.752 87.7391 -46.8836 16.2194 -1483.88 PRESSAVG: 2130400 548.408 9.3537 69.394 9.3537 415.169 -17.3839 88.4247 4.29504 -1018.94 GPRESSAVG: 2130400 544.961 13.9651 57.2233 2.53048 411.374 -17.5473 98.811 0.539868 -1015.58 ENERGY: 2130400 6459.7452 12198.6247 5036.5926 253.8789 -113312.5198 1073.9024 2.4489 0.0000 35242.4390 -53044.8881 308.7723 -88287.3271 -52859.6337 309.0544 -12316.0898 -219.9870 455712.2556 -18.4540 -19.7473 SMD 2130500 -17.3432 -5.54543 -16.0719 0 -0 50.3327 PRESSURE: 2130500 -11538.1 -77.4676 53.8744 -77.4676 -12087.8 156.575 76.7419 178.78 -13291.3 GPRESSURE: 2130500 780.939 -105.5 -136.369 227.219 343.109 189.434 -220.399 -64.3797 -1242.36 PRESSAVG: 2130500 589.507 58.8165 86.4612 58.8165 468.271 69.654 105.537 90.0169 -1160.15 GPRESSAVG: 2130500 600.737 57.797 86.8455 71.0409 470.013 67.5115 103.117 100.014 -1164.29 ENERGY: 2130500 6442.2364 12113.7721 5102.2297 259.3656 -113317.1743 1098.1616 3.7800 0.0000 35280.4542 -53017.1747 309.1054 -88297.6289 -52826.7914 309.5773 -12305.7193 -39.4390 454738.6228 -34.1239 -31.1799 SMD 2130600 -17.0969 -4.64659 -15.5651 0 0 -126.076 PRESSURE: 2130600 -10841.6 19.2207 -140.251 19.2207 -11716.7 201.106 -107.93 218.82 -13251.6 GPRESSURE: 2130600 1175.42 14.2551 -360.351 4.33615 565.358 -104.87 -235.012 25.176 -1039.44 PRESSAVG: 2130600 813.197 29.4036 27.9311 29.4036 513.045 117.109 55.4878 135.999 -1201.59 GPRESSAVG: 2130600 805.916 26.1007 30.0866 24.1644 521.17 116.314 40.9308 130.53 -1200.82 ENERGY: 2130600 6441.4110 12327.0139 5049.3718 235.5971 -113655.5436 1266.2559 5.0014 0.0000 35267.2492 -53063.6433 308.9897 -88330.8925 -52872.9646 310.5316 -11936.5979 233.7822 453866.0120 41.5519 42.0877 SMD 2130700 -17.0455 -4.20863 -15.5112 0 0 -145.141 PRESSURE: 2130700 -11214.5 -173.208 101.231 -173.208 -11374.1 -194.697 130.775 -180.657 -13533.2 GPRESSURE: 2130700 953.349 -197.116 27.0751 -30.9492 868.087 -53.3815 85.9409 -219.951 -1337.91 PRESSAVG: 2130700 689.823 69.685 56.1071 69.685 548.473 17.1095 89.8261 36.6884 -1313.61 GPRESSAVG: 2130700 686.173 69.2308 60.2643 58.4072 539.988 19.1407 100.23 36.8208 -1312.12 ENERGY: 2130700 6446.4443 12235.9297 5088.5871 263.5127 -113517.1644 1086.5784 3.5276 0.0000 35397.2767 -52995.3079 310.1289 -88392.5846 -52808.4338 309.5306 -12040.5925 161.1766 453902.8734 -25.1057 -28.6542 SMD 2130800 -17.2239 -4.18856 -15.3064 0 0 -216.627 PRESSURE: 2130800 -10671.1 239.879 -126.14 239.879 -11547.9 10.5547 -102.717 21.217 -13025.1 GPRESSURE: 2130800 1147.81 379.376 -134.382 219.399 570.454 -31.3373 -93.2201 92.4773 -995.987 PRESSAVG: 2130800 719.078 26.3615 161.181 26.3615 521.76 34.545 188.377 45.2157 -1241.14 GPRESSAVG: 2130800 711.939 25.5256 160.214 28.8141 519.336 29.5393 188.855 35.8318 -1234.12 ENERGY: 2130800 6332.6474 12340.3864 5013.6404 233.7899 -113289.3231 1064.3872 2.0526 0.0000 35409.8643 -52892.5551 310.2392 -88302.4194 -52709.2315 310.3014 -11748.0524 240.7583 454599.0643 -0.1009 -0.9492 SMD 2130900 -17.7102 -4.44339 -15.3057 0 0 -217.231 PRESSURE: 2130900 -11414.3 317.316 342.191 317.316 -11459.4 70.1343 372.631 79.0995 -13058.4 GPRESSURE: 2130900 776.993 256.617 124.457 128.806 619.81 61.7213 370.429 197.014 -937.231 PRESSAVG: 2130900 645.151 4.25028 112.337 4.25028 536.426 -17.9104 139.464 -6.2987 -1204.91 GPRESSAVG: 2130900 652.603 8.07104 109.979 2.19557 543.314 -10.9389 137.253 11.4993 -1209.4 ENERGY: 2130900 6280.3907 12336.9470 5025.1466 252.8648 -113384.4196 1167.6474 3.2549 0.0000 35328.0593 -52990.1089 309.5225 -88318.1682 -52799.5448 309.4888 -11977.3584 153.1907 454091.3584 -7.7766 -4.4947 SMD 2131000 -17.7 -4.66063 -15.7846 0 0 -51.208 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2131000 -11388.2 168.658 521.88 168.658 -12350.8 32.5065 545.764 44.8458 -13584.8 GPRESSURE: 2131000 783.976 -124.595 168.489 -31.4324 189.568 144.07 214.972 123.056 -1257.31 PRESSAVG: 2131000 522.53 0.772026 84.7162 0.772026 592.375 80.6724 112.413 89.5522 -990.747 GPRESSAVG: 2131000 524.251 -8.04742 81.4586 9.90464 596.127 83.3142 114.682 78.5258 -993.56 TIMING: 2131000 CPU: 19997, 0.0229744/step Wall: 19997, 0.0229744/step, 32.7257 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2131000 6406.5639 12136.1202 5065.2947 239.7305 -113538.0730 1117.3493 3.0082 0.0000 35500.5747 -53069.4316 311.0340 -88570.0063 -52873.4560 309.8595 -12441.2537 -94.5900 455333.1701 41.3860 42.2728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2131000 WRITING COORDINATES TO DCD FILE AT STEP 2131000 WRITING COORDINATES TO RESTART FILE AT STEP 2131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2131000 FINISHED WRITING RESTART VELOCITIES SMD 2131100 -17.3007 -4.94565 -16.3973 0 -0 161.278 PRESSURE: 2131100 -12159.7 -139.708 114.029 -139.708 -12080.8 -25.6172 137.175 -13.4654 -13791.7 GPRESSURE: 2131100 475.337 -47.4342 -83.5562 -282.143 328.174 162.587 -33.9284 -49.5835 -1478.81 PRESSAVG: 2131100 565.486 79.3975 94.287 79.3975 601.901 -18.0854 116.262 -4.17966 -1133.79 GPRESSAVG: 2131100 560.336 85.5033 102.739 75.5022 592.852 -15.2452 116.816 -1.87738 -1128.98 ENERGY: 2131100 6573.6533 12195.8571 5027.2784 256.1310 -113700.6824 1349.4105 4.3539 0.0000 35242.1410 -53051.8573 308.7697 -88293.9984 -52864.0920 309.6047 -12677.4095 -225.1007 455100.2980 11.1978 8.0692 SMD 2131200 -17.4014 -4.78691 -16.478 0 -0 188.986 PRESSURE: 2131200 -11751.6 -219.918 -125.686 -219.918 -11629.3 -191.044 -107.108 -188.819 -13092.5 GPRESSURE: 2131200 604.35 -155.203 -209.934 145.614 589.124 -35.359 12.0004 17.45 -1009.11 PRESSAVG: 2131200 477.756 -27.3306 4.28542 -27.3306 615.635 -39.6485 27.7631 -32.2031 -1131.13 GPRESSAVG: 2131200 480.503 -25.288 1.81178 -13.261 618.225 -51.2017 22.1098 -26.5518 -1134.36 ENERGY: 2131200 6448.6464 12171.4758 5026.1130 257.3308 -113696.5974 1256.2262 2.6047 0.0000 35532.9897 -53001.2109 311.3180 -88534.2006 -52815.9614 309.9288 -12157.7903 61.4530 454936.0229 -12.5785 -11.8761 LDB: ============= START OF LOAD BALANCING ============== 20009.3 LDB: ============== END OF LOAD BALANCING =============== 20009.3 SMD 2131300 -17.2923 -4.959 -15.9006 0 0 -11.9522 PRESSURE: 2131300 -11020.7 81.6807 216.506 81.6807 -10990.6 -263.138 238.954 -268.109 -13139.9 GPRESSURE: 2131300 1090.56 204.031 242.155 213.565 1166.62 -9.77113 192.286 71.3164 -965.511 PRESSAVG: 2131300 570.397 -77.0479 4.40169 -77.0479 573.878 -16.4183 25.7892 -19.1159 -1166.75 GPRESSAVG: 2131300 576.291 -70.1811 4.38398 -89.4198 567.428 -14.7319 32.7741 -13.5458 -1168.3 ENERGY: 2131300 6515.5539 12203.0354 5093.8654 253.7199 -113776.8711 1393.2630 2.2099 0.0000 35295.4311 -53019.7926 309.2366 -88315.2237 -52837.3324 310.1185 -11717.0721 430.5571 454816.3206 -7.4930 -8.1945 LDB: ============= START OF LOAD BALANCING ============== 20011.6 LDB: TIME 20011.6 LOAD: AVG 1.50814 MAX 1.54197 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22309 LDB: TIME 20011.6 LOAD: AVG 1.50814 MAX 1.54197 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22309 LDB: ============== END OF LOAD BALANCING =============== 20011.6 SMD 2131400 -17.3375 -4.95752 -15.4332 0 0 -174.659 PRESSURE: 2131400 -11225.3 -123.699 -297.868 -123.699 -11997.1 -394.035 -272.642 -397.985 -13801.3 GPRESSURE: 2131400 577.73 4.94081 -195.87 -102.879 250.605 -172.744 85.4373 -235.596 -1471.13 PRESSAVG: 2131400 726.872 -120.63 29.0855 -120.63 623.435 -13.0297 52.4255 -19.0701 -1271.69 GPRESSAVG: 2131400 719.481 -120.046 29.101 -116.627 629.473 -12.5576 50.8909 -25.7548 -1270.58 ENERGY: 2131400 6528.3684 12292.5350 5004.6323 235.2202 -113658.4066 1348.3863 2.0826 0.0000 35176.4946 -53070.6873 308.1946 -88247.1819 -52890.2953 309.7086 -12341.2382 -214.2663 455140.6658 26.2064 26.1235 SMD 2131500 -17.6457 -5.36347 -15.5105 0 0 -148.178 PRESSURE: 2131500 -11012.8 3.37398 129.589 3.37398 -11961.8 -340.42 149.305 -342.052 -13038 GPRESSURE: 2131500 1075.7 -127.364 118.502 -79.5003 190.339 -282.687 325.146 -185.646 -865.656 PRESSAVG: 2131500 755.805 77.7137 8.87771 77.7137 434.923 -131.996 30.8 -132.711 -1203.03 GPRESSAVG: 2131500 760.709 69.3409 5.37626 84.4616 433.73 -137.829 38.6095 -124.662 -1198.46 ENERGY: 2131500 6386.3737 12206.8515 5046.0625 241.5180 -113514.8276 1233.0103 1.5953 0.0000 35304.3886 -53095.0278 309.3151 -88399.4163 -52913.4687 309.8033 -12004.1945 133.4604 455234.6057 -4.1016 -1.3396 SMD 2131600 -17.5986 -5.44288 -16.1105 0 -0 59.9309 PRESSURE: 2131600 -11147.8 -115.153 -265.373 -115.153 -10688.4 -159.825 -253.323 -173.152 -12944.8 GPRESSURE: 2131600 1048.5 -52.9486 -251.327 -13.8835 1289.95 -12.5563 -79.2069 39.0019 -697.891 PRESSAVG: 2131600 666.171 -66.9272 -1.18396 -66.9272 431.487 -10.0545 16.4162 -19.7279 -1101.96 GPRESSAVG: 2131600 672.885 -63.2252 -2.87375 -70.8185 441.125 -4.30891 12.5915 -27.5752 -1106.74 ENERGY: 2131600 6411.3340 12256.8897 5083.6455 263.6949 -113666.8430 1337.9865 1.5209 0.0000 35253.2947 -53058.4767 308.8674 -88311.7714 -52867.9855 309.4883 -11593.7018 546.8505 454891.6182 -1.4337 2.4242 SMD 2131700 -17.4265 -5.68736 -16.2982 0 -0 124.781 PRESSURE: 2131700 -11872.5 -387.124 367.923 -387.124 -12214.2 -126.649 380.052 -129.264 -13687.2 GPRESSURE: 2131700 287.984 -191.869 266.102 -178.295 113.145 -29.6286 366.044 -138.429 -1636.97 PRESSAVG: 2131700 738.678 -93.2077 46.0472 -93.2077 560.553 25.9391 58.2795 19.046 -1272.2 GPRESSAVG: 2131700 732.79 -84.4572 55.0351 -91.0011 551.167 27.7844 47.698 22.466 -1271.14 ENERGY: 2131700 6399.4391 12109.8260 5039.3034 253.6339 -113214.4852 1084.3596 1.0913 0.0000 35284.1446 -53042.6872 309.1377 -88326.8318 -52856.3699 309.5394 -12591.2966 -411.9473 455352.7606 9.0093 4.2715 SMD 2131800 -17.3131 -5.56229 -15.8032 0 0 -47.5239 PRESSURE: 2131800 -11272 -209.243 -180.101 -209.243 -11755.1 -389.276 -160.886 -389.922 -13160.1 GPRESSURE: 2131800 803.458 128.922 -380.945 40.1048 797.946 -104.391 -78.3074 -110.303 -995.612 PRESSAVG: 2131800 644.549 -31.9249 -0.0151818 -31.9249 561.458 -46.8231 17.06 -49.6606 -1135.9 GPRESSAVG: 2131800 637.651 -42.095 -20.7638 -27.4381 567.874 -45.6867 34.5597 -50.657 -1137.79 ENERGY: 2131800 6306.6793 12244.9649 5034.3050 239.3706 -113257.0575 1068.9132 1.8078 0.0000 35323.4278 -53037.5889 309.4819 -88361.0167 -52849.1636 309.6933 -12062.3823 201.9310 454370.2375 23.3680 22.5795 SMD 2131900 -17.5622 -4.54253 -15.2773 0 0 -230.552 PRESSURE: 2131900 -11406.9 -315.125 320.361 -315.125 -11978.2 -651.14 329.217 -651.925 -13323.2 GPRESSURE: 2131900 809.732 -156.599 -30.9078 -44.0094 585.75 -324.884 86.2188 -178.855 -1039.13 PRESSAVG: 2131900 696.813 -35.7341 57.9985 -35.7341 508.077 4.51162 72.3797 3.79138 -1204.88 GPRESSAVG: 2131900 695.761 -28.5586 74.854 -39.8552 497.233 10.4728 57.0472 -1.35538 -1203.17 ENERGY: 2131900 6435.6861 12224.6974 5037.4956 254.9927 -113568.0092 1184.8132 0.9718 0.0000 35390.3110 -53039.0414 310.0679 -88429.3524 -52852.0735 309.4119 -12236.0862 118.7852 454056.3655 0.0025 -3.3936 SMD 2132000 -17.4684 -3.69682 -15.4457 0 0 -172.404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2132000 -10760.5 33.2588 -294.292 33.2588 -11590.7 -41.1673 -273.665 -55.79 -13226.5 GPRESSURE: 2132000 1159.91 24.9247 -288.146 -21.3099 772.706 100.125 -227.05 -24.3853 -1094.34 PRESSAVG: 2132000 770.639 48.3476 36.7488 48.3476 506.47 -75.7675 46.6523 -82.3803 -1268.46 GPRESSAVG: 2132000 775.89 31.2829 43.8002 37.2492 500.348 -80.8685 55.8416 -84.508 -1269.47 TIMING: 2132000 CPU: 20020, 0.0230874/step Wall: 20020, 0.0230874/step, 32.8804 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2132000 6345.3666 12188.7702 5073.1539 247.9518 -113204.5937 1190.3080 0.7542 0.0000 35192.4250 -52965.8639 308.3341 -88158.2889 -52777.9073 309.4981 -11859.2136 279.4238 454803.8377 2.8837 2.2550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2132000 WRITING COORDINATES TO DCD FILE AT STEP 2132000 WRITING COORDINATES TO RESTART FILE AT STEP 2132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2132000 FINISHED WRITING RESTART VELOCITIES SMD 2132100 -17.3867 -3.95112 -14.7992 0 0 -397.365 PRESSURE: 2132100 -10853 -366.036 301.228 -366.036 -11705.3 -156.201 321.478 -159.569 -13443.7 GPRESSURE: 2132100 1211.7 -44.7627 -104.158 -194.114 534.816 -120.663 192.035 -104.068 -1532.52 PRESSAVG: 2132100 726.916 -71.8439 40.2448 -71.8439 478.881 13.372 64.0721 5.18232 -1211.98 GPRESSAVG: 2132100 726.295 -73.2328 27.1926 -63.1827 489.541 11.9736 64.0948 4.25286 -1210.76 ENERGY: 2132100 6345.6287 12233.7741 5080.5263 232.3848 -113491.3776 1346.6345 1.3919 0.0000 35271.7883 -52979.2491 309.0295 -88251.0373 -52789.4235 308.9555 -12000.6480 71.3309 454614.7750 -2.0614 1.6915 SMD 2132200 -17.2462 -4.37065 -14.7235 0 0 -424.008 PRESSURE: 2132200 -12200.3 -166.481 135.699 -166.481 -11864.1 468.892 153.551 470.444 -13454 GPRESSURE: 2132200 -109.285 127.862 119.339 110.683 -5.2287 145.255 287.992 168.708 -1333.04 PRESSAVG: 2132200 634.97 -68.8996 60.9072 -68.8996 519.37 27.5999 80.6841 27.1107 -1149.58 GPRESSAVG: 2132200 633.138 -61.5322 76.0505 -67.1267 513.543 23.1761 83.8071 24.3775 -1144.3 ENERGY: 2132200 6430.1517 12173.3877 5049.4383 247.0817 -113171.0632 1037.1151 1.1729 0.0000 35343.4153 -52889.3005 309.6570 -88232.7158 -52704.4912 309.6523 -12506.1344 -482.5168 456019.0266 1.5868 0.7938 SMD 2132300 -17.3521 -4.27598 -15.0878 0 0 -297.787 PRESSURE: 2132300 -11245 121.316 170.078 121.316 -11443.2 66.6623 181.268 63.2694 -12905.9 GPRESSURE: 2132300 804.048 139.703 149.707 59.8314 1003.38 -46.1749 77.5097 -225.012 -381.133 PRESSAVG: 2132300 646.599 -37.6773 72.8521 -37.6773 528.64 16.8937 88.9144 15.2299 -1101.79 GPRESSAVG: 2132300 655.328 -28.4203 65.1359 -48.7955 525.81 13.9459 88.1341 18.1867 -1100.44 ENERGY: 2132300 6442.7737 12255.7635 5052.2393 240.6152 -113571.1699 1425.6729 1.4142 0.0000 35269.6192 -52883.0718 309.0105 -88152.6910 -52694.0494 310.3169 -11864.6760 475.4312 455265.4341 24.4817 26.8979 SMD 2132400 -17.5872 -3.85088 -15.6648 0 0 -97.6806 PRESSURE: 2132400 -11555.9 -270.508 111.561 -270.508 -11708.4 184.873 137.854 180.307 -12906.8 GPRESSURE: 2132400 570.679 -132.628 232.783 -50.5664 545.15 104.812 -11.7378 -83.732 -930.13 PRESSAVG: 2132400 772.195 12.8714 78.4742 12.8714 429.855 93.9397 92.2128 94.3201 -1170.76 GPRESSAVG: 2132400 769.622 2.90944 73.9171 14.7047 438.231 96.9903 82.239 93.1555 -1168.06 ENERGY: 2132400 6462.0251 12246.9978 5076.6689 254.6295 -113433.9508 1172.4595 1.6610 0.0000 35403.8710 -52815.6379 310.1867 -88219.5089 -52633.8457 310.4130 -12057.0220 61.9000 455569.6460 10.4309 13.2654 SMD 2132500 -17.9122 -4.57151 -15.7 0 0 -85.8076 PRESSURE: 2132500 -12269.5 59.3523 321.226 59.3523 -12219.4 177.346 347.158 184.555 -13458.4 GPRESSURE: 2132500 -32.0282 6.54225 181.678 53.9097 168.49 -58.7644 338.776 39.285 -1631.3 PRESSAVG: 2132500 750.512 -50.9416 66.7515 -50.9416 445.082 17.8949 84.4219 21.3682 -1153.11 GPRESSAVG: 2132500 749.792 -50.7645 66.157 -50.4837 447.713 23.8651 89.4221 22.2898 -1162.14 ENERGY: 2132500 6457.1474 12261.2672 5123.4870 259.6472 -113042.8561 893.7941 2.6777 0.0000 35216.9633 -52827.8722 308.5491 -88044.8355 -52641.6665 310.6340 -12649.0844 -498.2787 456782.4659 14.1600 11.7893 SMD 2132600 -18.2743 -5.70216 -16.0725 0 -0 43.2427 PRESSURE: 2132600 -11556.4 -128.238 73.4407 -128.238 -11985.7 169.372 86.6753 172.824 -13183 GPRESSURE: 2132600 887.706 -243.529 117.393 -377.507 512.041 -35.3671 184.326 103.679 -1118.38 PRESSAVG: 2132600 772.573 -69.9098 38.9926 -69.9098 431.109 29.5154 56.0611 37.2331 -1195.79 GPRESSAVG: 2132600 773.685 -70.084 30.3993 -64.4729 429.615 21.6009 69.779 35.8495 -1197.31 ENERGY: 2132600 6365.2137 12237.0361 5112.7955 243.7296 -113352.2747 1259.4147 2.1552 0.0000 35365.5645 -52766.3655 309.8511 -88131.9300 -52576.5568 310.3819 -12241.6944 93.7884 456013.5095 2.6322 1.9972 SMD 2132700 -18.2615 -6.12979 -16.6673 0 -0 249.521 PRESSURE: 2132700 -11659.1 252.271 -219.208 252.271 -11768.9 -153.263 -218.668 -138.93 -13687 GPRESSURE: 2132700 526.388 108.582 -122.566 136.685 337.496 -119.805 -97.1937 -9.9118 -1675.37 PRESSAVG: 2132700 633.786 -76.3209 38.7793 -76.3209 488.082 67.0655 45.3917 76.3007 -1193.91 GPRESSAVG: 2132700 623.895 -65.5212 55.1898 -82.3967 487.414 70.1991 36.508 82.4627 -1197.37 ENERGY: 2132700 6356.1676 12284.2076 5079.3296 262.8663 -113220.9047 1172.5905 1.1395 0.0000 35305.0629 -52759.5407 309.3210 -88064.6036 -52569.0459 310.7741 -12371.6831 -270.4958 455725.9650 -24.0154 -28.6864 SMD 2132800 -18.2144 -5.04892 -15.9224 0 0 -9.60543 PRESSURE: 2132800 -11178 23.0637 -57.2406 23.0637 -11342.2 121.162 -20.8052 125.465 -12420 GPRESSURE: 2132800 1070.27 99.1539 71.6935 -79.9938 814.061 145.196 119.837 138.331 -439.474 PRESSAVG: 2132800 699.14 -21.9219 5.25669 -21.9219 396.138 35.2712 16.3321 50.1166 -1121.66 GPRESSAVG: 2132800 693.643 -24.4237 7.63765 -17.7645 396.766 38.7761 12.4789 49.1032 -1119.63 ENERGY: 2132800 6319.0388 12369.2924 5066.1354 256.3418 -112937.9741 1073.2742 1.7334 0.0000 35030.3653 -52821.7927 306.9143 -87852.1580 -52638.6393 310.1068 -11646.7398 481.6187 455790.5339 -8.7930 -9.7404 SMD 2132900 -17.1456 -4.10228 -15.5576 0 0 -136.665 PRESSURE: 2132900 -11907.1 -279.129 -137.327 -279.129 -12149.5 -17.9293 -131.762 -14.5393 -14076.1 GPRESSURE: 2132900 406.55 -107.977 132.967 -108.567 76.7338 -167.499 112.194 -14.772 -1836.37 PRESSAVG: 2132900 849.53 -149.958 30.5161 -149.958 482.652 0.609822 44.4308 4.93424 -1241.26 GPRESSAVG: 2132900 861.686 -140.122 22.4762 -145.193 480.59 -1.61672 45.373 -3.98033 -1246.98 ENERGY: 2132900 6401.5417 12330.2108 5015.3965 267.6020 -113017.7587 981.6850 1.2237 0.0000 35203.5717 -52816.5273 308.4318 -88020.0990 -52639.5274 309.6029 -12710.8844 -451.0303 455600.3897 30.3061 31.7664 SMD 2133000 -17.3479 -3.75336 -15.25 0 0 -243.865 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2133000 -10574.7 -620.804 -250.31 -620.804 -11514.9 149.453 -241.551 153.043 -13359.6 GPRESSURE: 2133000 1117.27 -202.815 -98.9974 -311.371 737.518 35.5675 63.0053 110.101 -1229.48 PRESSAVG: 2133000 813.347 -96.3989 -35.0794 -96.3989 382.808 27.2689 -27.3371 31.166 -1215.8 GPRESSAVG: 2133000 806.864 -107.572 -33.5152 -99.1897 389.777 28.007 -25.1617 35.5438 -1213.04 TIMING: 2133000 CPU: 20043.1, 0.0230041/step Wall: 20043.1, 0.0230041/step, 32.7552 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2133000 6444.8239 12280.3089 5051.6633 244.0334 -113324.0121 1226.6033 0.6439 0.0000 35241.9603 -52833.9752 308.7681 -88075.9355 -52651.0059 309.4449 -11816.3879 208.4369 455488.2562 -6.5477 -5.4666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2133000 WRITING COORDINATES TO DCD FILE AT STEP 2133000 WRITING COORDINATES TO RESTART FILE AT STEP 2133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2133000 FINISHED WRITING RESTART VELOCITIES SMD 2133100 -17.3074 -4.30177 -15.5687 0 0 -133.518 PRESSURE: 2133100 -11208.9 -473.396 -447.044 -473.396 -12394.5 261.78 -439.91 276.639 -13811.8 GPRESSURE: 2133100 747.497 -194.297 -227.426 -81.6634 104.271 28.392 46.6896 -32.8755 -1635.28 PRESSAVG: 2133100 848.967 -133.272 -8.86053 -133.272 438.211 68.7466 10.4658 71.6214 -1269.54 GPRESSAVG: 2133100 854.789 -143.457 -6.6229 -138.108 442.266 76.989 10.6542 68.4592 -1266.97 ENERGY: 2133100 6384.6365 12221.8139 5025.0070 241.3594 -113159.3089 1081.0786 1.5911 0.0000 35401.7847 -52802.0376 310.1684 -88203.8223 -52620.3635 310.2750 -12471.7340 -261.1719 455320.5351 5.8810 10.0286 SMD 2133200 -17.1041 -4.81282 -16.0482 0 -0 32.7177 PRESSURE: 2133200 -11543.5 42.8417 250.686 42.8417 -12590 146.637 259.285 173.583 -13601.6 GPRESSURE: 2133200 645.273 141.502 269.303 49.2617 -6.57162 90.7672 309.161 11.8368 -1760.17 PRESSAVG: 2133200 867.329 -53.0607 40.8216 -53.0607 414.428 74.655 50.0164 95.2066 -1276.18 GPRESSAVG: 2133200 866.78 -54.0045 27.8681 -46.0596 411.774 59.7978 44.7898 100.492 -1282.38 ENERGY: 2133200 6412.6338 12207.9429 5043.7987 264.7487 -113054.2032 909.0499 2.0961 0.0000 35396.2829 -52817.6502 310.1202 -88213.9331 -52632.1873 309.9822 -12578.3908 -373.8233 455942.8850 1.8590 -1.2740 SMD 2133300 -16.7682 -5.28168 -16.0694 0 -0 39.7574 PRESSURE: 2133300 -10462.1 143.14 120.983 143.14 -11263.1 245.939 127.48 266.067 -12128.6 GPRESSURE: 2133300 1834.21 75.8832 93.5569 28.3011 1302.48 220.903 145.218 260.562 -234.226 PRESSAVG: 2133300 753.726 -57.4793 17.3591 -57.4793 494.285 34.1638 24.5638 60.434 -1292.41 GPRESSAVG: 2133300 751.254 -52.1674 20.0137 -64.2541 488.947 31.5659 32.9209 60.8989 -1293.18 ENERGY: 2133300 6326.8141 12231.1500 5025.5329 259.5081 -113507.4152 1473.6294 1.1965 0.0000 35412.2242 -52777.3600 310.2599 -88189.5842 -52587.3162 309.7139 -11284.6089 967.4873 453878.5474 -14.7987 -17.6606 SMD 2133400 -16.9234 -5.64655 -16.1337 0 -0 61.7449 PRESSURE: 2133400 -11204.3 -111.606 92.5343 -111.606 -11704 -177.591 104.731 -156.991 -14092 GPRESSURE: 2133400 858.57 -2.11411 232.188 -16.4359 544.743 52.7262 386.579 -174.854 -1872.48 PRESSAVG: 2133400 892.951 10.48 29.1872 10.48 489.539 75.7021 36.262 96.1101 -1390.07 GPRESSAVG: 2133400 885.62 10.9886 34.956 14.724 483.906 85.6604 26.0233 88.0774 -1385.51 ENERGY: 2133400 6436.5665 12150.1961 5029.2523 259.0007 -113208.1800 1204.2439 2.1940 0.0000 35389.1267 -52737.5997 310.0575 -88126.7264 -52554.9120 311.4046 -12333.4286 -156.3887 454458.5205 -2.5280 -5.3269 SMD 2133500 -17.4575 -5.73732 -15.9847 0 -0 9.62537 PRESSURE: 2133500 -11594.9 -348.907 -201.644 -348.907 -12018.2 -102.273 -191.233 -75.7661 -13812.1 GPRESSURE: 2133500 558.279 -181.944 -174.658 -154.124 113.902 -248.477 -90.1263 -138.677 -1312.59 PRESSAVG: 2133500 960.938 -85.53 -17.9192 -85.53 410.069 5.39821 -5.31021 29.2748 -1422.2 GPRESSAVG: 2133500 971.404 -84.7238 -17.175 -80.1148 410.805 1.66902 5.58369 42.1123 -1423.5 ENERGY: 2133500 6447.3701 12153.9425 4987.8777 239.5796 -113159.3164 1095.0717 2.4623 0.0000 35506.8411 -52726.1713 311.0889 -88233.0124 -52544.6895 310.5045 -12475.0867 -213.4702 455420.7400 -17.0646 -13.7642 SMD 2133600 -17.3047 -5.67908 -15.6731 0 0 -98.9772 PRESSURE: 2133600 -11105.1 155.864 67.6886 155.864 -11465.7 190.943 78.7129 206.47 -13702.5 GPRESSURE: 2133600 851.161 92.9661 86.2188 138.629 604.36 121.413 66.8391 -4.95331 -1217.37 PRESSAVG: 2133600 869.369 -140.414 70.4553 -140.414 522.706 73.1543 83.1432 97.1193 -1335.8 GPRESSAVG: 2133600 859.674 -130.579 69.4482 -144.173 530.135 72.7867 79.4457 85.4253 -1335.75 ENERGY: 2133600 6390.4478 12161.2460 5028.6869 246.3811 -113242.5297 1164.9442 1.8338 0.0000 35432.4243 -52816.5655 310.4369 -88248.9898 -52636.3670 310.1181 -12091.1056 79.3848 455681.6604 18.7598 18.0207 SMD 2133700 -17.0287 -5.26453 -15.9222 0 0 -12.7884 PRESSURE: 2133700 -11140.8 -154.49 -42.1493 -154.49 -11629.8 123.191 -28.6476 143.594 -13950.2 GPRESSURE: 2133700 663.017 -15.7017 56.066 -271.368 203.471 9.83644 171.018 -12.6194 -1619.55 PRESSAVG: 2133700 831.655 -30.9046 126.946 -30.9046 428.005 98.737 138.104 116.374 -1309.78 GPRESSAVG: 2133700 838.835 -37.7189 125.353 -34.3467 425.275 97.1296 131.25 118.876 -1305.05 ENERGY: 2133700 6385.5187 12302.3578 5063.4787 224.3120 -113131.8497 1095.4422 2.1513 0.0000 35133.3409 -52925.2480 307.8165 -88058.5889 -52740.1024 309.9380 -12240.2574 -251.0201 454943.3664 -16.7057 -13.6474 SMD 2133800 -17.4165 -4.8248 -16.2091 0 -0 86.5451 PRESSURE: 2133800 -10903.8 -225.943 91.9334 -225.943 -11191.1 132.5 107.939 153.997 -12916.4 GPRESSURE: 2133800 1188.64 25.1141 -88.2525 -307.275 1009.56 1.80321 64.6219 56.6273 -740.243 PRESSAVG: 2133800 819.667 -72.9064 -102.403 -72.9064 516.551 -18.6947 -88.3368 0.491217 -1330.32 GPRESSAVG: 2133800 819.961 -85.0514 -93.2012 -80.6552 523.55 -14.4789 -80.4401 6.31354 -1332.87 ENERGY: 2133800 6329.4450 12334.0385 5017.3016 231.8094 -113571.6003 1247.2377 2.4520 0.0000 35421.4185 -52987.8977 310.3404 -88409.3162 -52799.4405 310.0808 -11670.3898 485.9864 454261.3610 1.9670 3.5471 SMD 2133900 -17.6993 -4.99374 -16.38 0 -0 145.574 PRESSURE: 2133900 -11653.2 -123.134 -119.384 -123.134 -12089.1 20.8864 -108.915 41.0265 -13631.9 GPRESSURE: 2133900 522.203 -178.05 -106.829 16.9206 240.984 55.1162 -4.44717 65.4032 -1805.48 PRESSAVG: 2133900 805.591 -64.5042 -29.6361 -64.5042 598.767 45.346 -16.1776 68.3416 -1375.08 GPRESSAVG: 2133900 799.824 -64.626 -30.3753 -44.6854 599.983 47.5238 -22.3232 77.987 -1371.83 ENERGY: 2133900 6370.3062 12269.3218 5021.0141 258.2040 -113196.1919 1105.0342 1.6686 0.0000 35223.9532 -52946.6899 308.6104 -88170.6431 -52760.3667 308.8459 -12458.0584 -347.4327 455098.6237 9.7579 9.3263 SMD 2134000 -17.0273 -5.07616 -16.1545 0 -0 66.8904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2134000 -12091.6 -75.8504 -107.132 -75.8504 -11813.1 -94.9595 -95.4127 -65.3511 -13510.5 GPRESSURE: 2134000 251.321 -110.398 27.4305 20.3967 321.62 39.1757 91.7538 -79.7502 -1503.78 PRESSAVG: 2134000 733.912 3.8964 110.708 3.8964 558.521 -0.434888 123.606 23.3642 -1261.62 GPRESSAVG: 2134000 737.857 23.553 104.338 1.32017 550.571 -4.76516 134.381 7.84154 -1267.01 TIMING: 2134000 CPU: 20066, 0.0229073/step Wall: 20066, 0.0229073/step, 32.6112 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2134000 6530.6610 12328.1882 5071.1065 248.0794 -113154.3021 860.5954 2.5559 0.0000 35210.1481 -52902.9676 308.4894 -88113.1157 -52724.1848 310.6436 -12471.7264 -310.2808 455110.5236 10.2702 7.1389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2134000 WRITING COORDINATES TO DCD FILE AT STEP 2134000 WRITING COORDINATES TO RESTART FILE AT STEP 2134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2134000 FINISHED WRITING RESTART VELOCITIES SMD 2134100 -16.5093 -5.19306 -15.9037 0 0 -20.6004 PRESSURE: 2134100 -11000.7 -86.4529 -298.873 -86.4529 -11458.4 -112.932 -285.818 -80.662 -13052.9 GPRESSURE: 2134100 1218.4 75.8107 -21.7267 -17.0957 1032.17 -79.2648 -184.175 243.112 -832.501 PRESSAVG: 2134100 709.406 67.7626 24.5463 67.7626 535.367 10.2177 34.4888 41.6714 -1274.37 GPRESSAVG: 2134100 708.976 54.3832 27.2237 68.7713 536.429 13.1796 28.3982 46.754 -1274.05 ENERGY: 2134100 6370.6321 12210.5005 5063.7405 247.9296 -113213.5753 1127.8636 3.6003 0.0000 35332.4768 -52856.8319 309.5612 -88189.3087 -52669.0924 310.0567 -11837.3374 472.6902 455475.9688 -9.8667 -9.5471 SMD 2134200 -16.8557 -4.95547 -15.428 0 0 -186.203 PRESSURE: 2134200 -11387.7 -127.186 -39.6017 -127.186 -11812.2 559.277 -24.1346 582.471 -13935.5 GPRESSURE: 2134200 658.462 -62.1561 -55.1226 138.444 635.297 418.226 -114.836 347.326 -1347.76 PRESSAVG: 2134200 694.742 -70.118 -13.3395 -70.118 563.484 169.335 -0.394551 198.861 -1320.87 GPRESSAVG: 2134200 696.125 -54.2453 -8.60871 -77.9074 564.981 167.34 -9.60017 194.188 -1313.77 ENERGY: 2134200 6391.9573 12316.6404 5041.0049 261.2620 -113513.5375 1273.9474 2.5755 0.0000 35386.8881 -52839.2618 310.0379 -88226.1499 -52652.9478 310.0294 -12378.5024 -18.0011 455757.6879 -20.8829 -17.5542 SMD 2134300 -17.1822 -4.70853 -15.2068 0 0 -263.412 PRESSURE: 2134300 -11261.2 -83.1098 -55.1971 -83.1098 -12162.2 327.272 -40.7456 342.176 -14268 GPRESSURE: 2134300 474.493 114.729 -19.3525 89.2245 80.2761 15.7256 -82.6389 -13.5968 -2008.8 PRESSAVG: 2134300 854.762 6.55503 53.9204 6.55503 608.978 75.7532 70.1343 92.4218 -1382.58 GPRESSAVG: 2134300 847.72 3.98595 38.2832 13.5225 607.917 64.0324 84.8757 95.2335 -1386.96 ENERGY: 2134300 6444.3353 12192.1460 5070.3251 269.8858 -113081.5150 984.6324 1.8304 0.0000 35368.6461 -52749.7138 309.8781 -88118.3599 -52557.1867 309.8391 -12563.7684 -484.6762 457262.4717 27.0529 22.8921 SMD 2134400 -17.2887 -4.26212 -15.3318 0 0 -220.319 PRESSURE: 2134400 -10569.1 -512.42 -51.1319 -512.42 -11439.2 425.256 -36.0005 435.73 -13639.1 GPRESSURE: 2134400 1205.64 -211.022 -38.6147 -265.985 553.964 239.195 -19.1054 16.6422 -1573.64 PRESSAVG: 2134400 763.307 12.8878 59.9671 12.8878 609.401 89.9604 75.2478 103.287 -1366.77 GPRESSAVG: 2134400 766.154 13.6122 69.7452 6.25669 600.894 99.008 63.3853 97.2123 -1370.71 ENERGY: 2134400 6363.7630 12390.2962 5092.3826 263.4011 -113178.8133 1251.3075 2.4123 0.0000 35038.6678 -52776.5827 306.9870 -87815.2505 -52592.3390 309.1949 -11882.4448 61.9893 457679.4213 1.9801 -1.2211 SMD 2134500 -17.3434 -4.1841 -15.7884 0 0 -62.0385 PRESSURE: 2134500 -11004.1 -248.005 -75.3341 -248.005 -11648.9 213.424 -58.3411 226.416 -12789.9 GPRESSURE: 2134500 757.743 14.5829 -117.487 132.341 453.325 -122.818 -7.70596 41.6211 -953.287 PRESSAVG: 2134500 744.602 -111.016 149.295 -111.016 452.099 119.912 162.877 131.272 -1280.63 GPRESSAVG: 2134500 747.213 -121.307 143.098 -103.307 461.071 122.592 169.313 135.667 -1282.68 ENERGY: 2134500 6354.1033 12216.4468 5064.0368 277.6095 -113370.4023 1189.9106 2.5176 0.0000 35456.3767 -52809.4012 310.6467 -88265.7779 -52623.6339 309.5086 -11814.3016 85.9270 456080.6458 -27.9773 -24.7971 SMD 2134600 -17.6988 -4.31287 -15.811 0 0 -54.5399 PRESSURE: 2134600 -11469 19.6267 5.70788 19.6267 -12238.5 198.027 18.9979 215.6 -13000 GPRESSURE: 2134600 585.552 154.722 -79.3205 22.0884 338.261 -106.712 -6.17987 -255.729 -1061.91 PRESSAVG: 2134600 828.781 88.3761 131.43 88.3761 433.014 15.0755 147.476 30.2768 -1213.57 GPRESSAVG: 2134600 829.974 79.6981 133.875 86.2796 432.712 9.21513 152.322 33.6532 -1211.44 ENERGY: 2134600 6374.0186 12250.9354 5076.8812 227.5467 -113252.5823 1087.0267 2.4110 0.0000 35379.2112 -52854.5517 309.9706 -88233.7628 -52665.6213 309.7197 -12235.8330 -46.0338 455502.6729 16.0761 17.0825 SMD 2134700 -17.5117 -5.00885 -15.5331 0 0 -151.417 PRESSURE: 2134700 -11098.2 31.756 -288.982 31.756 -12066.4 86.2033 -266.055 96.127 -12795.8 GPRESSURE: 2134700 954.243 56.1411 -115.297 57.7296 666.685 -138.273 -90.6215 -142.289 -755.483 PRESSAVG: 2134700 767.687 -53.6378 131.154 -53.6378 508.734 87.4254 150.166 99.3016 -1213.28 GPRESSAVG: 2134700 764.812 -45.9671 129.157 -61.794 506.429 90.9153 144.294 97.0716 -1205.31 ENERGY: 2134700 6487.7708 12215.8257 5018.9403 259.8610 -113248.6997 1205.8213 2.2905 0.0000 35234.7000 -52823.4901 308.7045 -88058.1901 -52640.0740 310.2539 -11986.7954 288.4814 455166.6061 21.0482 21.9755 SMD 2134800 -17.2205 -5.5035 -16.0888 0 -0 41.2806 PRESSURE: 2134800 -11569.7 -4.65711 -96.1427 -4.65711 -11745.5 34.8976 -78.6687 48.8971 -13172.5 GPRESSURE: 2134800 784.513 26.2257 66.6329 83.7217 513.652 26.0559 40.6864 -24.5557 -961.144 PRESSAVG: 2134800 851.869 -5.70116 72.5386 -5.70116 350.35 100.007 93.2145 114.419 -1193.85 GPRESSAVG: 2134800 853.16 2.21843 78.4364 -1.61386 358.181 112.089 99.2345 120.312 -1201.97 ENERGY: 2134800 6423.5512 12315.9142 5023.6736 258.4423 -113607.1358 1377.3983 2.5963 0.0000 35285.1239 -52920.4358 309.1463 -88205.5597 -52736.8820 309.9051 -12162.5462 112.3401 454311.8124 2.7909 3.1248 SMD 2134900 -17.2048 -4.96 -15.7889 0 0 -63.2558 PRESSURE: 2134900 -11314.9 -54.5206 245.002 -54.5206 -11976.1 577.065 256.027 596.305 -13867.9 GPRESSURE: 2134900 753.579 -356.392 176.965 8.84572 69.7784 252.217 252.069 569.134 -1355.88 PRESSAVG: 2134900 796.066 -9.59545 25.4769 -9.59545 463.713 129.403 38.3904 144.382 -1290.58 GPRESSAVG: 2134900 798.015 -21.1384 27.6475 -5.45126 460.753 117.996 31.6301 135.651 -1294.44 ENERGY: 2134900 6411.2488 12277.4749 5025.7079 246.3511 -113042.9187 925.9106 1.7686 0.0000 35273.3382 -52881.1185 309.0431 -88154.4567 -52693.9424 309.8031 -12386.3075 -177.5064 455272.2174 -10.2664 -11.8915 SMD 2135000 -17.3746 -4.06396 -15.3083 0 0 -230.569 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2135000 -11745.2 46.4088 27.448 46.4088 -12349.3 -343.764 43.0341 -321.821 -14408.1 GPRESSURE: 2135000 275.523 127.869 58.954 -70.1654 40.3965 -305.535 -14.9179 6.58201 -1889.58 PRESSAVG: 2135000 805.283 -10.667 43.8088 -10.667 538.388 48.6823 56.1691 67.5487 -1295.24 GPRESSAVG: 2135000 800.267 5.57956 37.7495 -13.7303 541.892 49.702 53.8878 66.553 -1291.22 TIMING: 2135000 CPU: 20089, 0.0229969/step Wall: 20089, 0.0229968/step, 32.7322 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2135000 6448.5317 12260.0307 5046.3719 258.1673 -112812.8442 913.4553 2.9573 0.0000 34979.8946 -52903.4355 306.4721 -87883.3301 -52715.9402 309.5882 -12834.1754 -524.5533 455241.2857 16.1439 16.9794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2135000 WRITING COORDINATES TO DCD FILE AT STEP 2135000 WRITING COORDINATES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART VELOCITIES SMD 2135100 -17.4322 -3.56054 -15.2438 0 0 -253.332 PRESSURE: 2135100 -11817 142.166 151.076 142.166 -12029 -68.8526 165.243 -53.192 -13241.4 GPRESSURE: 2135100 373.961 201.77 212.449 130.769 373.218 -8.90953 58.5444 1.08402 -990.036 PRESSAVG: 2135100 723.397 -7.7573 57.0211 -7.7573 508.94 -76.6701 75.354 -59.7721 -1210.53 GPRESSAVG: 2135100 726.337 -16.2668 60.5341 -22.5007 506.243 -81.442 80.1141 -46.3162 -1211.58 ENERGY: 2135100 6348.5986 12231.9961 5070.0546 247.5451 -113168.3919 1121.0070 2.1994 0.0000 35186.4084 -52960.5827 308.2814 -88146.9911 -52775.9115 308.7727 -12362.4590 -80.9525 454652.1479 7.2699 6.9999 SMD 2135200 -17.4312 -3.65401 -15.5409 0 0 -150.472 PRESSURE: 2135200 -10716.5 -121.331 -38.7891 -121.331 -11599.9 418.067 -29.4658 429.3 -13262.6 GPRESSURE: 2135200 1692.08 -101.01 1.31542 -187.352 1015.72 213.475 201.182 201.68 -1010.87 PRESSAVG: 2135200 746.011 18.9927 14.2817 18.9927 475.776 23.8716 33.7145 32.1164 -1335.27 GPRESSAVG: 2135200 747.175 19.6075 21.2081 32.164 465.228 28.1228 38.2755 16.0133 -1331.6 ENERGY: 2135200 6441.4866 12276.7278 5081.3812 229.9208 -113780.5858 1471.2951 1.9200 0.0000 35331.6860 -52946.1682 309.5543 -88277.8542 -52760.1774 310.1684 -11859.6536 565.6443 453273.0337 -37.8283 -39.7322 LDB: ============= START OF LOAD BALANCING ============== 20101.2 LDB: ============== END OF LOAD BALANCING =============== 20101.2 SMD 2135300 -17.3469 -4.96839 -15.4771 0 0 -172.979 PRESSURE: 2135300 -11305.9 351.101 -124.775 351.101 -12548.1 97.89 -116.228 109.233 -13623.5 GPRESSURE: 2135300 640.83 199.774 -268.707 129.859 366.136 -126.001 -23.2124 66.0881 -1413.4 PRESSAVG: 2135300 962.857 46.6122 32.4061 46.6122 458.104 48.734 38.5231 57.9973 -1358.37 GPRESSAVG: 2135300 966.965 36.1105 40.5852 51.8301 465.716 49.0784 26.4863 56.9371 -1357 ENERGY: 2135300 6425.5103 12250.7526 5092.7415 254.7808 -113371.1259 959.5609 2.1526 0.0000 35293.9354 -53091.6918 309.2235 -88385.6272 -52911.1335 310.4470 -12492.5169 -135.4779 454229.9688 20.8625 25.2262 LDB: ============= START OF LOAD BALANCING ============== 20103.5 LDB: TIME 20103.5 LOAD: AVG 1.5075 MAX 1.55858 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22401 LDB: TIME 20103.5 LOAD: AVG 1.5075 MAX 1.55858 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22401 LDB: ============== END OF LOAD BALANCING =============== 20103.5 SMD 2135400 -17.6444 -5.81859 -15.8967 0 0 -27.5449 PRESSURE: 2135400 -10931.1 269.77 163.726 269.77 -12001.3 155.542 174.703 169.764 -13533.4 GPRESSURE: 2135400 798.713 183.821 79.2687 240.073 524.534 68.4089 140.653 10.1107 -1448.93 PRESSAVG: 2135400 833.176 30.5111 -28.5477 30.5111 429.474 -26.5026 -17.9249 -14.0252 -1195.23 GPRESSAVG: 2135400 826.393 42.7375 -40.6224 12.0913 427.926 -27.6617 -3.49652 -10.6443 -1201.31 ENERGY: 2135400 6412.1235 12300.8208 5046.7576 235.0253 -113422.3903 1059.3463 1.3381 0.0000 35251.0315 -53115.9472 308.8476 -88366.9787 -52933.3243 309.2198 -12155.2449 -41.8931 454253.4612 22.4737 17.6697 SMD 2135500 -17.7795 -5.74835 -16.3216 0 -0 119.727 PRESSURE: 2135500 -10759.4 -20.8909 -385.38 -20.8909 -11369.6 425.415 -377.1 437.606 -13454 GPRESSURE: 2135500 1207.6 20.5157 -288.114 35.4464 770.252 267.534 -245.923 323.275 -1072.38 PRESSAVG: 2135500 918.206 -27.183 -1.81062 -27.183 505.872 -1.27971 9.21897 13.3486 -1389.92 GPRESSAVG: 2135500 921.024 -29.4979 -2.05091 -19.4309 500.509 -5.37385 2.30843 10.6597 -1387.33 ENERGY: 2135500 6354.8116 12264.0457 5041.4304 241.7438 -113542.4116 1264.9316 1.6930 0.0000 35210.7441 -53163.0113 308.4946 -88373.7554 -52973.8560 309.4867 -11860.9977 301.8245 453333.3740 11.3874 11.3996 SMD 2135600 -18.0042 -5.44338 -16.0224 0 -0 15.4375 PRESSURE: 2135600 -11403.1 -236.015 -386.751 -236.015 -11749.9 347.599 -375.281 355.127 -13738.3 GPRESSURE: 2135600 602.737 -78.6263 -242.843 -193.033 378.346 398.542 -263.792 200.285 -1362.48 PRESSAVG: 2135600 940.532 -11.9237 -18.5903 -11.9237 373.392 80.7827 -8.7871 89.2301 -1368.07 GPRESSAVG: 2135600 943.802 -14.7517 -21.6314 -11.9056 384.111 86.9523 -5.4757 102.361 -1368.93 ENERGY: 2135600 6327.3473 12294.7579 5055.8771 236.8939 -113423.8305 1102.4098 1.2583 0.0000 35266.4946 -53138.7915 308.9831 -88405.2862 -52950.1549 308.7271 -12297.0861 -127.1334 454648.3646 -18.0499 -13.6723 SMD 2135700 -18.2539 -5.11737 -15.5707 0 0 -141.837 PRESSURE: 2135700 -11136.8 -212.796 -57.2165 -212.796 -12239.7 312.615 -43.0536 312.998 -13737.4 GPRESSURE: 2135700 953.536 -51.2056 -55.3323 5.8568 150.858 75.898 -128.518 113.414 -1344.2 PRESSAVG: 2135700 959.165 3.1132 -133.358 3.1132 364.8 99.1837 -120.609 102.004 -1336.18 GPRESSAVG: 2135700 954.267 6.25234 -133.86 14.372 366.546 102.211 -126.084 92.6384 -1337.15 ENERGY: 2135700 6450.1576 12372.9544 4994.7999 221.2324 -113558.9964 1266.2215 1.4139 0.0000 35171.1239 -53081.0928 308.1475 -88252.2167 -52899.5243 309.5967 -12371.3006 -79.9342 454931.1765 -4.0717 -5.4447 SMD 2135800 -17.941 -5.05431 -15.8624 0 0 -40.841 PRESSURE: 2135800 -11081.6 81.6691 -214.779 81.6691 -12256.3 331.463 -197.959 343.195 -13570.2 GPRESSURE: 2135800 896.081 -19.2031 -229.122 93.5922 259.062 -18.0698 -222.407 111.996 -1247.25 PRESSAVG: 2135800 871.091 -29.7126 -39.3622 -29.7126 504.368 70.1556 -23.1811 76.187 -1421.19 GPRESSAVG: 2135800 871.717 -33.0681 -33.8726 -36.3023 502.76 62.2448 -23.3574 78.7406 -1417.3 ENERGY: 2135800 6410.5280 12296.9877 5022.2923 240.0103 -113435.6228 1237.4830 1.9218 0.0000 35190.7256 -53035.6742 308.3193 -88226.3998 -52855.7143 309.8660 -12302.6679 -30.7006 454912.6763 -15.2453 -14.2752 SMD 2135900 -17.6583 -5.64038 -16.1601 0 -0 62.2041 PRESSURE: 2135900 -11154.6 -22.5676 267.489 -22.5676 -12214.8 166.678 279.303 183.236 -13907.1 GPRESSURE: 2135900 1000.21 -53.2446 104.461 199.573 308.021 0.829371 89.4568 234.8 -1642.62 PRESSAVG: 2135900 878.245 30.4259 -56.5665 30.4259 417.292 27.3441 -41.0879 43.5314 -1356.85 GPRESSAVG: 2135900 877.083 26.0875 -53.7552 20.3579 416.082 37.4263 -35.869 46.2495 -1357.09 ENERGY: 2135900 6409.8328 12293.8583 5010.3254 243.7314 -113565.9061 1224.0220 1.5139 0.0000 35334.0583 -53048.5641 309.5750 -88382.6224 -52865.6718 309.8165 -12425.5157 -111.4632 454602.0028 -20.4369 -21.3089 SMD 2136000 -17.779 -5.29819 -16.1619 0 -0 62.5104 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2136000 -11063.3 -167.654 436.321 -167.654 -12262.9 548.332 451.303 557.833 -13103.3 GPRESSURE: 2136000 1190.89 -166.233 405.016 -60.0886 459.624 337.322 416.251 261.767 -1140.18 PRESSAVG: 2136000 1008.99 -43.8544 -5.31808 -43.8544 550.554 35.0792 6.21945 45.7346 -1392.15 GPRESSAVG: 2136000 1008.97 -41.3063 -3.70113 -44.0719 545.372 26.7743 7.23058 44.6737 -1393.97 TIMING: 2136000 CPU: 20111.9, 0.0228936/step Wall: 20111.9, 0.0228936/step, 32.5789 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2136000 6386.0399 12299.1246 5071.7158 234.9207 -113437.6521 1034.7620 1.8643 0.0000 35392.9711 -53016.2538 310.0912 -88409.2250 -52838.1812 310.5823 -12143.1629 170.1104 455053.6072 55.7983 53.4588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2136000 WRITING COORDINATES TO DCD FILE AT STEP 2136000 WRITING COORDINATES TO RESTART FILE AT STEP 2136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2136000 FINISHED WRITING RESTART VELOCITIES SMD 2136100 -18.1689 -4.69777 -15.6392 0 0 -119.443 PRESSURE: 2136100 -11298.3 64.02 -132.227 64.02 -11990.5 131.412 -108.188 145.101 -13881 GPRESSURE: 2136100 958.147 -1.80111 95.1978 123.074 300.651 237.575 45.8178 32.4552 -1705.53 PRESSAVG: 2136100 881.508 -21.7056 61.7979 -21.7056 388.849 19.2324 77.1022 34.8259 -1371.57 GPRESSAVG: 2136100 868.403 -15.6901 47.2037 -5.13487 392.391 21.9243 83.5751 35.1161 -1374.58 ENERGY: 2136100 6371.6163 12285.3762 5030.6473 249.1600 -113540.3885 1242.3964 1.6629 0.0000 35262.6594 -53096.8700 308.9495 -88359.5294 -52909.3669 310.1613 -12389.9183 -148.9122 455036.7619 -33.7391 -37.9303 SMD 2136200 -18.0751 -4.67259 -15.6684 0 0 -109.626 PRESSURE: 2136200 -11045 -144.969 170.934 -144.969 -11543.2 -346.369 192.94 -334.705 -13882.3 GPRESSURE: 2136200 945.794 -10.4994 173.652 -51.603 361.149 -237.406 247.647 -63.3132 -1511.11 PRESSAVG: 2136200 988.114 14.7199 -67.072 14.7199 437.098 -70.9619 -43.5107 -59.6164 -1341.16 GPRESSAVG: 2136200 994.715 16.9471 -57.9686 3.45791 437.729 -73.4536 -62.0918 -64.0877 -1338.52 ENERGY: 2136200 6321.7652 12251.7884 5050.3972 232.7403 -113396.5316 1071.3564 1.8844 0.0000 35336.0742 -53130.5255 309.5927 -88466.5998 -52938.4388 309.9281 -12156.8295 -68.0558 455121.8397 28.0156 31.3086 SMD 2136300 -17.6731 -4.21222 -15.9723 0 0 -4.41894 PRESSURE: 2136300 -11119.5 -3.89735 7.05505 -3.89735 -11350.4 -204.616 25.3925 -190.765 -13481.1 GPRESSURE: 2136300 719.21 134.144 -177.942 73.737 383.739 -107.836 30.4572 -29.2708 -988.176 PRESSAVG: 2136300 904.392 39.9835 33.2153 39.9835 466.135 -155.058 51.9772 -143.588 -1378.45 GPRESSAVG: 2136300 915.399 33.3836 25.989 29.7557 466 -152.864 61.9017 -144.159 -1374.77 ENERGY: 2136300 6285.4997 12353.2504 4977.4122 239.5609 -113312.5817 1117.9250 2.0140 0.0000 35130.4691 -53206.4505 307.7913 -88336.9196 -53021.6452 308.8838 -11983.6699 38.2575 455204.8618 -2.6415 2.2083 SMD 2136400 -17.5379 -4.15434 -15.8732 0 0 -39.1707 PRESSURE: 2136400 -11295.3 -308.292 269.111 -308.292 -11603.5 393.619 279.393 401.377 -14183.2 GPRESSURE: 2136400 977.848 -58.4959 155.59 -125.041 547.823 231.83 199.879 123.611 -1586.72 PRESSAVG: 2136400 880.983 -79.8794 80.9579 -79.8794 616.68 -173.648 95.9258 -159.907 -1428.06 GPRESSAVG: 2136400 877.067 -70.8485 87.5059 -66.2919 614.459 -177.448 95.962 -147.442 -1427.32 ENERGY: 2136400 6364.1423 12275.0578 5033.4686 249.4622 -113509.3712 1285.9162 1.0974 0.0000 35079.7242 -53220.5026 307.3467 -88300.2267 -53035.2750 308.1179 -12360.6550 -20.3488 454890.2131 23.2025 21.4026 SMD 2136500 -18.1052 -4.45792 -16.2804 0 -0 101.94 PRESSURE: 2136500 -11347.2 -417.674 -92.411 -417.674 -12156 -99.1046 -69.823 -89.1818 -13630.3 GPRESSURE: 2136500 982.579 -273.786 -85.225 -183.638 459.16 -189.147 26.4817 -190.4 -1482.04 PRESSAVG: 2136500 870.38 -9.33531 42.9234 -9.33531 643.79 -107.604 52.962 -94.411 -1520.34 GPRESSAVG: 2136500 871.361 -17.7001 42.1392 -7.46453 642.316 -101.224 57.5345 -106.826 -1529.08 ENERGY: 2136500 6382.5893 12161.5010 5082.8540 257.3686 -113958.3905 1405.8719 2.2030 0.0000 35295.9260 -53370.0769 309.2410 -88666.0028 -53182.6617 308.5850 -12377.8456 -13.4347 454000.1942 -2.0578 -5.1342 SMD 2136600 -17.7292 -5.2089 -16.2158 0 -0 79.1538 PRESSURE: 2136600 -11138.8 -426.091 84.9777 -426.091 -11636.2 35.9488 89.3058 48.5033 -14089.5 GPRESSURE: 2136600 974.512 -254.273 147.443 -160.955 710.675 -90.9965 223.269 -32.3938 -1740.43 PRESSAVG: 2136600 998.585 -84.365 30.829 -84.365 582.426 -64.5759 38.9161 -49.0421 -1561.13 GPRESSAVG: 2136600 985.784 -82.3275 28.6116 -88.7259 588.884 -68.9818 32.1647 -57.3184 -1566.13 ENERGY: 2136600 6366.3489 12252.0961 5053.9413 240.8819 -113830.6137 1363.4196 2.2879 0.0000 35172.1966 -53379.4414 308.1569 -88551.6380 -53200.7193 309.7557 -12288.1402 -18.4157 453905.6554 6.6261 2.8450 SMD 2136700 -17.529 -5.54503 -15.9452 0 0 -15.2276 PRESSURE: 2136700 -10807.7 -564.385 287.334 -564.385 -11275.3 -177.162 292.857 -169.669 -14021.1 GPRESSURE: 2136700 970.468 -198.77 202.13 -162.549 775.478 -155.575 248.002 -284.506 -1720.1 PRESSAVG: 2136700 862.41 -42.6521 115.107 -42.6521 511.891 -21.2895 118.425 -12.1259 -1466.39 GPRESSAVG: 2136700 871.535 -43.8944 113.894 -31.8453 504.964 -13.3731 110.793 -8.81204 -1460.61 ENERGY: 2136700 6382.0318 12266.6756 5019.5580 262.7136 -113666.2328 1262.3433 1.3159 0.0000 35088.9666 -53382.6279 307.4277 -88471.5945 -53196.8839 309.3773 -12034.7050 8.6164 455216.1464 -30.6977 -28.0359 SMD 2136800 -17.4357 -5.96582 -15.5275 0 0 -160.668 PRESSURE: 2136800 -11655.6 32.766 287.876 32.766 -12026.1 -349.34 304.683 -346.911 -14079.3 GPRESSURE: 2136800 397.1 88.4361 204.106 154.532 105.622 -208.963 320.11 -21.3094 -1869.16 PRESSAVG: 2136800 826.804 -15.6522 59.8037 -15.6522 559.682 -98.343 71.3874 -90.2171 -1277.63 GPRESSAVG: 2136800 828.233 -15.2761 63.7468 -11.2591 561.142 -101.165 78.5594 -79.1909 -1280.67 ENERGY: 2136800 6460.0970 12176.6327 5066.1255 247.0990 -113513.1045 1113.6843 1.3027 0.0000 34993.3621 -53454.8012 306.5901 -88448.1633 -53279.2964 307.4992 -12587.0115 -455.4782 455413.1342 36.2853 36.2359 SMD 2136900 -16.9767 -5.92173 -15.9647 0 0 -9.13509 PRESSURE: 2136900 -10803.7 285.067 165.031 285.067 -11170.3 -416.242 177.31 -411.276 -13357.7 GPRESSURE: 2136900 1182.81 218.561 80.8212 149.644 748.521 -279.335 185.815 10.7589 -1222.42 PRESSAVG: 2136900 855.999 -60.3828 142.082 -60.3828 552.91 -73.2814 157.654 -71.583 -1421.13 GPRESSAVG: 2136900 848.668 -60.2225 128.22 -65.9487 558.917 -77.962 159.656 -65.3753 -1417.16 ENERGY: 2136900 6349.5679 12232.1845 5030.9656 263.9524 -113641.1403 1266.5624 1.4316 0.0000 35113.9570 -53382.5188 307.6467 -88496.4757 -53194.0516 308.0641 -11777.2371 236.3022 455006.9411 -4.0727 -3.1908 SMD 2137000 -16.7144 -5.40398 -16.242 0 -0 86.8514 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2137000 -11472.3 254.725 631.788 254.725 -11163.8 -391.036 643.24 -376.455 -13176.3 GPRESSURE: 2137000 608.261 208.964 237.058 257.571 772.294 -9.89249 394.296 -155.062 -935.197 PRESSAVG: 2137000 802.934 9.65011 202.927 9.65011 526.703 -118.1 216.6 -107.966 -1333.81 GPRESSAVG: 2137000 812.027 12.5952 207.02 3.56781 517.373 -120.617 203.967 -108.095 -1328.05 TIMING: 2137000 CPU: 20134.8, 0.0229901/step Wall: 20134.8, 0.0229901/step, 32.7099 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2137000 6250.9103 12187.8815 4994.1816 246.7519 -113750.5798 1251.7822 1.4402 0.0000 35474.3841 -53343.2480 310.8045 -88817.6321 -53148.5007 308.5162 -11937.4877 148.4528 455575.6533 -1.3910 0.4493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2137000 WRITING COORDINATES TO DCD FILE AT STEP 2137000 WRITING COORDINATES TO RESTART FILE AT STEP 2137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2137000 FINISHED WRITING RESTART VELOCITIES SMD 2137100 -16.6904 -5.11538 -16.1077 0 -0 39.8612 PRESSURE: 2137100 -11700.4 462.032 257.031 462.032 -12031.5 -212.123 263.436 -201.227 -14381.6 GPRESSURE: 2137100 404.903 313.431 -134.659 135.597 416.886 78.1114 87.9958 61.9012 -1746.87 PRESSAVG: 2137100 696.014 37.8199 133.88 37.8199 584.789 -149.602 141.19 -138.006 -1315.56 GPRESSAVG: 2137100 693.106 52.357 140.769 35.8014 588.953 -148.902 148.78 -146.639 -1318.2 ENERGY: 2137100 6404.8821 12311.8123 4967.5942 242.9502 -113581.1715 1159.4514 0.8637 0.0000 35109.7912 -53383.8263 307.6102 -88493.6175 -53192.4385 308.2837 -12704.4665 -308.3595 455894.9185 -11.5872 -12.0455 SMD 2137200 -17.3688 -5.21009 -16.028 0 -0 11.8084 PRESSURE: 2137200 -11833 -50.7112 230.658 -50.7112 -11667.8 -82.3093 231.051 -68.1796 -13610.7 GPRESSURE: 2137200 639.206 -195.793 -30.1938 -27.362 918.872 -191.502 124.184 -85.9395 -1169.4 PRESSAVG: 2137200 712.196 -64.4351 115.907 -64.4351 561.611 -174.784 119.558 -161.114 -1313.92 GPRESSAVG: 2137200 710.14 -69.5358 119.069 -62.8514 565.18 -164.562 125.414 -167.816 -1318.18 ENERGY: 2137200 6411.0506 12327.2908 5026.6539 242.7656 -113797.7134 1239.9977 0.8243 0.0000 35209.3552 -53339.7752 308.4825 -88549.1304 -53157.3368 307.7636 -12370.5092 129.5598 454833.5243 -13.3726 -14.2878 SMD 2137300 -17.5252 -4.75349 -15.8528 0 0 -49.3941 PRESSURE: 2137300 -11808.8 10.1454 171.632 10.1454 -12091.5 14.6864 169.531 28.7384 -13994.8 GPRESSURE: 2137300 567.815 111.912 -85.1433 -61.1551 316.84 11.2242 -109.669 -7.19121 -1587.14 PRESSAVG: 2137300 647.506 -78.2625 72.6124 -78.2625 556.034 -94.6892 71.3617 -79.7734 -1276.37 GPRESSAVG: 2137300 648.313 -94.654 74.0929 -72.5791 555.188 -99.4595 66.7446 -63.0988 -1280.23 ENERGY: 2137300 6338.0263 12344.2471 5022.9107 258.5625 -113843.4647 1253.8394 1.2181 0.0000 35319.2225 -53305.4381 309.4451 -88624.6606 -53119.4647 308.7318 -12631.7123 -234.1609 454946.3306 -24.2762 -25.5758 SMD 2137400 -17.6951 -4.26495 -16.2662 0 -0 93.849 PRESSURE: 2137400 -11374.1 -13.2547 526.893 -13.2547 -11670 -499.734 522.683 -486.591 -13441.4 GPRESSURE: 2137400 865.778 34.2239 88.2157 -43.8227 464.304 -229.633 239.755 -287.76 -1021.41 PRESSAVG: 2137400 759.126 -113.185 161.61 -113.185 463.156 -77.3742 157.236 -62.6973 -1242.64 GPRESSAVG: 2137400 761.296 -108.042 151.872 -114.205 458.379 -80.4784 159.858 -69.2473 -1234.83 ENERGY: 2137400 6417.7679 12257.6872 5102.1590 259.9380 -113888.0895 1438.8366 0.9698 0.0000 35104.2551 -53306.4759 307.5617 -88410.7310 -53130.0484 309.1738 -12161.8620 102.8910 453939.0291 -6.7854 -5.0505 SMD 2137500 -18.0695 -4.35974 -16.6216 0 -0 216.992 PRESSURE: 2137500 -11657 -386.788 39.5128 -386.788 -11807 -362.589 47.7362 -359.324 -12898.7 GPRESSURE: 2137500 784.97 -150.862 141.572 -170.821 249.087 -298.154 -18.2669 -139.173 -892.656 PRESSAVG: 2137500 705.816 31.1572 82.1809 31.1572 360.844 -117.584 81.0503 -107.603 -1067.44 GPRESSAVG: 2137500 705.637 32.9359 96.4093 32.6427 364.282 -121.002 82.774 -99.2643 -1076.38 ENERGY: 2137500 6395.9848 12249.4859 5036.5439 244.9810 -113598.1526 1292.8219 1.2498 0.0000 35223.0305 -53154.0547 308.6023 -88377.0852 -52975.3112 308.7434 -12120.9102 47.1334 455256.6662 -0.2582 -2.1536 SMD 2137600 -17.6433 -4.78456 -16.7704 0 -0 268.329 PRESSURE: 2137600 -12194.1 -17.0474 -6.23238 -17.0474 -12023 -259.846 -12.2114 -260.563 -13302.4 GPRESSURE: 2137600 182.796 131.498 102.617 -32.5022 75.8842 -44.787 113.979 -278.641 -1266.53 PRESSAVG: 2137600 694.597 -14.4412 51.6108 -14.4412 494.725 12.5511 50.6761 15.9216 -1104.01 GPRESSAVG: 2137600 697.518 -13.7045 49.6676 -15.7587 492.229 22.4581 54.9818 4.35537 -1103.06 ENERGY: 2137600 6401.2233 12332.2663 5019.8517 256.8811 -113754.1049 1202.7502 0.4273 0.0000 35262.5466 -53278.1584 308.9485 -88540.7050 -53092.4030 308.8796 -12506.5000 -335.9505 455810.2935 28.4364 28.8954 SMD 2137700 -17.2756 -4.84932 -16.0674 0 -0 23.7773 PRESSURE: 2137700 -11881.8 148.267 199.914 148.267 -11846.6 66.0847 199.259 71.837 -13659.2 GPRESSURE: 2137700 473.418 64.201 272.432 90.7036 420.531 -11.0815 186.463 -80.8629 -1629.12 PRESSAVG: 2137700 549.499 -46.3221 -9.96532 -46.3221 593.382 -34.6185 -12.7323 -35.3414 -1180.39 GPRESSAVG: 2137700 556.665 -46.926 -9.65941 -54.218 595.793 -36.6566 -11.7281 -36.826 -1176.42 ENERGY: 2137700 6314.9840 12307.6000 5070.0265 253.0033 -113748.0430 1225.7322 0.3957 0.0000 35351.5981 -53224.7032 309.7287 -88576.3013 -53035.9860 310.1942 -12462.5208 -245.0567 456248.6964 -12.5044 -7.9883 SMD 2137800 -17.2719 -4.3407 -15.5826 0 0 -145.019 PRESSURE: 2137800 -11319 74.7445 79.2878 74.7445 -11832.7 -106.059 80.0504 -102.192 -13818.9 GPRESSURE: 2137800 859.558 -140.193 213.717 -91.6779 578.266 -260.65 146.628 -304.81 -1734.21 PRESSAVG: 2137800 748.163 -60.6638 224.045 -60.6638 563.551 -109.783 222.298 -105.081 -1247.16 GPRESSAVG: 2137800 736.303 -57.8467 212.536 -63.8588 573.837 -110.999 216.671 -98.7041 -1247.07 ENERGY: 2137800 6395.6673 12438.2606 5079.6051 255.6371 -113580.2009 1259.9417 0.6829 0.0000 34994.9098 -53155.4965 306.6036 -88150.4063 -52966.2193 309.0278 -12323.5301 -98.7964 456449.7361 21.5188 21.0236 SMD 2137900 -17.3082 -3.97522 -16.3173 0 -0 109.868 PRESSURE: 2137900 -11923.2 161.624 -83.1019 161.624 -12059.7 -8.93683 -94.6318 0.620572 -13882.6 GPRESSURE: 2137900 785.897 97.6734 86.2443 4.11171 560.743 13.1137 -152.083 40.9978 -1363.01 PRESSAVG: 2137900 695.744 44.3634 55.7029 44.3634 541.446 -36.3395 51.0179 -30.8612 -1316.46 GPRESSAVG: 2137900 696.162 31.4907 69.0895 53.3234 536.276 -33.4371 39.9217 -36.1475 -1315.5 ENERGY: 2137900 6338.1252 12185.0483 5061.0632 250.4448 -113646.9050 1180.4815 0.6545 0.0000 35416.7311 -53214.3565 310.2994 -88631.0876 -53027.3766 308.8250 -12621.8140 -5.4584 455445.6764 -26.4238 -27.6866 SMD 2138000 -17.8782 -4.22705 -16.3069 0 -0 105.935 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2138000 -11499.5 358.174 122.759 358.174 -12075.7 -83.8319 119.104 -74.4346 -13221.7 GPRESSURE: 2138000 502.863 230.345 133.565 170.513 421.487 -59.0494 38.2982 -26.0999 -1019.22 PRESSAVG: 2138000 607.546 110.954 101.537 110.954 700.598 -61.488 92.7893 -53.7526 -1257.31 GPRESSAVG: 2138000 610.516 120.033 92.1587 101.053 688.925 -58.7362 97.2034 -46.4865 -1259.93 TIMING: 2138000 CPU: 20157.7, 0.0229082/step Wall: 20157.7, 0.0229082/step, 32.5868 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2138000 6358.2022 12382.9175 5090.3205 262.2139 -113830.2124 1362.7429 0.6240 0.0000 35182.1798 -53191.0115 308.2444 -88373.1914 -53011.9873 309.2738 -12265.6175 -31.6235 454136.9996 16.9451 13.1691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2138000 WRITING COORDINATES TO DCD FILE AT STEP 2138000 WRITING COORDINATES TO RESTART FILE AT STEP 2138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2138000 FINISHED WRITING RESTART VELOCITIES SMD 2138100 -17.9999 -4.91142 -16.5161 0 -0 178.246 PRESSURE: 2138100 -11353.7 68.5835 92.3194 68.5835 -11557.6 -259.77 90.0807 -250.066 -13604.2 GPRESSURE: 2138100 735.374 -7.46863 218.475 194.749 735.335 -104.873 83.1037 -32.0603 -1373.75 PRESSAVG: 2138100 735.571 72.1454 131.04 72.1454 586.536 -16.0986 128.429 -6.35523 -1297.51 GPRESSAVG: 2138100 731.443 76.7282 135.095 85.2734 585.214 -16.7537 130.902 -8.16471 -1291.75 ENERGY: 2138100 6353.4328 12457.8134 4991.3939 253.0942 -113640.1337 1198.9658 0.5561 0.0000 35208.9526 -53175.9249 308.4789 -88384.8775 -52986.3826 310.1279 -12171.8198 32.3194 454545.7090 8.1992 8.3014 SMD 2138200 -17.7681 -5.03409 -16.1261 0 -0 42.412 PRESSURE: 2138200 -11731.9 -197.868 311.099 -197.868 -11508 100.333 313.877 113.035 -12987.6 GPRESSURE: 2138200 670.73 -187.713 440.676 -192.627 650.797 28.3627 177.862 37.1128 -913.511 PRESSAVG: 2138200 609.403 -101.532 93.0987 -101.532 698.768 -49.7873 93.0076 -36.6291 -1335.81 GPRESSAVG: 2138200 614.694 -101.045 93.1021 -89.9569 710.427 -56.9805 98.641 -27.1228 -1344.77 ENERGY: 2138200 6399.9508 12277.9618 5032.9895 259.7158 -114010.3823 1495.5973 1.0496 0.0000 35367.3722 -53175.7454 309.8669 -88543.1176 -52990.4332 309.6812 -12075.8482 136.0053 453321.2351 -9.2118 -6.5480 SMD 2138300 -17.4751 -4.80243 -16.3622 0 -0 124.098 PRESSURE: 2138300 -11253.9 -554.929 -26.2773 -554.929 -11496.2 -34.2788 -14.1839 -18.6071 -13415 GPRESSURE: 2138300 725.098 -348.486 261.055 -325.032 700.186 -192.138 135.742 120.417 -1190.16 PRESSAVG: 2138300 755.723 -21.5275 123.429 -21.5275 609.244 8.34435 132.018 19.8988 -1317.57 GPRESSAVG: 2138300 757.465 -19.3258 127.761 -37.5031 606.913 -0.721914 130.496 6.37348 -1311.53 ENERGY: 2138300 6377.8592 12186.9592 5030.6947 241.2830 -113864.0283 1426.6770 2.2134 0.0000 35323.0999 -53275.2419 309.4790 -88598.3417 -53087.0904 309.7972 -12055.0270 78.3740 455056.3792 15.7994 17.6154 SMD 2138400 -17.8513 -4.50734 -16.0677 0 -0 21.4303 PRESSURE: 2138400 -11401.9 -82.9032 -39.434 -82.9032 -11566.4 -36.8262 -24.3914 -26.5217 -12997.1 GPRESSURE: 2138400 618.705 -1.72512 129.645 12.232 987.619 74.0241 82.4634 41.2659 -1054 PRESSAVG: 2138400 683.987 -118.585 75.203 -118.585 567.781 3.56425 86.9249 14.4105 -1267.35 GPRESSAVG: 2138400 681.302 -117.483 65.7975 -124.02 566.935 10.6304 90.3511 17.4857 -1259.38 ENERGY: 2138400 6289.4288 12314.9426 4973.7883 244.2249 -113609.2043 1289.3126 2.5307 0.0000 35334.3253 -53160.6512 309.5774 -88494.9765 -52969.1065 309.5091 -11988.4785 184.1080 456120.8194 -5.1935 -3.7125 SMD 2138500 -17.984 -4.23224 -16.5576 0 -0 191.273 PRESSURE: 2138500 -11931 -247.383 49.9603 -247.383 -11726.1 177.522 61.3693 183.716 -13716.6 GPRESSURE: 2138500 510.092 -175.058 82.8585 -201.064 606.873 5.36092 56.1831 173.193 -1715.77 PRESSAVG: 2138500 672.033 -65.8441 26.3519 -65.8441 602.866 -37.4257 40.6086 -28.1122 -1213.57 GPRESSAVG: 2138500 675.584 -85.1131 23.7573 -61.5985 600.405 -36.0767 25.8271 -23.1074 -1219.45 ENERGY: 2138500 6445.6300 12290.5929 4992.6862 234.0618 -113871.3989 1360.4905 0.8116 0.0000 35289.9446 -53257.1812 309.1885 -88547.1259 -53072.6053 309.1372 -12457.9334 -199.6010 455750.9124 20.4425 18.8454 SMD 2138600 -17.8334 -4.54738 -16.3466 0 -0 117.616 PRESSURE: 2138600 -11233.5 -354.02 271.423 -354.02 -11370.6 -100.244 273.885 -94.1046 -13363.7 GPRESSURE: 2138600 1299.3 -243.24 85.9567 -380.261 1109.05 118.523 350.256 59.4382 -1175.22 PRESSAVG: 2138600 751.088 -40.4494 61.7145 -40.4494 483.324 -50.9157 65.9275 -44.1293 -1267.56 GPRESSAVG: 2138600 750.441 -32.4987 57.7964 -35.3124 484.258 -53.9378 79.9012 -53.0148 -1269.43 ENERGY: 2138600 6348.1819 12357.3024 4984.9034 250.0575 -113948.9670 1435.0088 1.2575 0.0000 35366.2078 -53206.0477 309.8567 -88572.2555 -53024.4915 310.2818 -11989.2473 411.0422 455081.9757 -11.0483 -11.5764 SMD 2138700 -17.5395 -4.99656 -16.1095 0 -0 34.9124 PRESSURE: 2138700 -12000 675.605 64.0722 675.605 -11969.8 -92.5535 62.7124 -91.4988 -13674.6 GPRESSURE: 2138700 56.9349 458.044 -17.4382 506.786 -31.1456 85.6821 91.2363 67.7209 -1572.61 PRESSAVG: 2138700 703.504 15.2962 80.7139 15.2962 542.91 -89.6996 80.9775 -85.259 -1218.16 GPRESSAVG: 2138700 694.085 7.11297 89.0372 11.0333 540.712 -90.6739 78.0319 -85.0308 -1218.64 ENERGY: 2138700 6347.3181 12391.0188 4993.9139 242.4182 -113127.0609 798.5401 0.5454 0.0000 35123.2939 -53230.0125 307.7285 -88353.3063 -53042.9774 309.6962 -12548.1650 -515.6059 455927.6665 9.4181 5.3853 SMD 2138800 -17.4668 -5.12908 -16.511 0 -0 174.051 PRESSURE: 2138800 -11233.7 179.997 188.166 179.997 -11364.9 38.4604 188.797 40.9622 -13029.7 GPRESSURE: 2138800 965.232 61.0323 47.2169 37.278 870.676 -35.0678 79.584 16.7472 -665.063 PRESSAVG: 2138800 719.52 96.1504 51.1553 96.1504 473.84 -110.648 49.3288 -108.602 -1152.91 GPRESSAVG: 2138800 720.801 103.531 58.596 100.516 466.773 -107.737 46.2139 -99.2922 -1148.87 ENERGY: 2138800 6343.5210 12331.3899 4995.7143 257.9126 -113661.0025 1380.0351 0.9814 0.0000 35121.3176 -53230.1305 307.7111 -88351.4482 -53037.6373 308.6484 -11876.1258 390.2819 455526.9735 13.4824 12.9019 SMD 2138900 -17.5187 -5.06282 -16.379 0 -0 127.827 PRESSURE: 2138900 -11426.6 -6.56553 40.4281 -6.56553 -11915.1 362.925 47.2182 367.307 -13538.5 GPRESSURE: 2138900 430.216 -69.3167 84.3052 -48.4013 458.494 128.781 -4.44294 204.406 -1492.76 PRESSAVG: 2138900 658.122 31.6895 94.2051 31.6895 567.543 -93.0997 100.355 -91.5729 -1209.05 GPRESSAVG: 2138900 659.846 35.0692 98.2576 30.5901 584.793 -101.016 98.4187 -105.432 -1217.49 ENERGY: 2138900 6347.0922 12228.1824 4994.7527 254.1997 -113585.8817 1318.5663 0.8718 0.0000 35125.1938 -53317.0227 307.7451 -88442.2165 -53125.1623 308.0325 -12293.4003 -201.3511 456828.7978 5.5375 9.0503 SMD 2139000 -17.8008 -5.01551 -15.8897 0 0 -42.4707 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2139000 -11289.6 -68.1328 178.562 -68.1328 -11977 -282.228 187.889 -281.788 -14133.5 GPRESSURE: 2139000 765.469 -185.479 140.839 -218.54 385.536 -274.95 193.578 -179.027 -1795.92 PRESSAVG: 2139000 778.422 -57.8815 58.2677 -57.8815 430.807 2.50599 68.8263 5.8902 -1283.42 GPRESSAVG: 2139000 777.898 -61.283 34.4992 -47.4376 425.046 16.0839 70.4309 8.31406 -1280.19 TIMING: 2139000 CPU: 20180.7, 0.0229644/step Wall: 20180.7, 0.0229644/step, 32.6604 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2139000 6450.4359 12267.9093 5051.3709 248.7951 -113749.0212 1118.5278 0.7742 0.0000 35272.7955 -53338.4125 309.0383 -88611.2079 -53156.9882 308.2515 -12466.7123 -214.9716 456064.5950 -24.7305 -25.7495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2139000 WRITING COORDINATES TO DCD FILE AT STEP 2139000 WRITING COORDINATES TO RESTART FILE AT STEP 2139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2139000 FINISHED WRITING RESTART VELOCITIES SMD 2139100 -17.7365 -5.14095 -15.8932 0 0 -41.6203 PRESSURE: 2139100 -11801.7 129.046 353.496 129.046 -12152.1 52.6755 354.756 54.5738 -13115.1 GPRESSURE: 2139100 333.997 12.7151 287.649 -18.1263 254.788 -38.8958 154.98 157.546 -1197.94 PRESSAVG: 2139100 730.337 -46.6609 139.116 -46.6609 559.884 -15.9951 145.071 -13.6038 -1250.71 GPRESSAVG: 2139100 738.679 -52.2143 158.83 -65.2578 555.074 -20.8183 139.688 -12.231 -1249.27 ENERGY: 2139100 6307.2555 12405.7029 4990.7684 259.3168 -113718.5422 1284.0568 0.8349 0.0000 35147.5280 -53323.0789 307.9408 -88470.6069 -53141.3316 308.6076 -12356.2864 -203.0510 456109.1988 13.1703 14.8266 SMD 2139200 -17.7325 -4.98858 -16.2293 0 -0 74.7887 PRESSURE: 2139200 -11929.3 -120.784 32.8066 -120.784 -11993.8 -307.126 39.8988 -312.801 -13453.9 GPRESSURE: 2139200 298.186 -88.4359 -122.373 -173.869 351.22 -108.45 -69.6282 -420.226 -1536.12 PRESSAVG: 2139200 663.631 -73.8166 114.088 -73.8166 426.458 -23.8142 117.6 -28.9976 -1182.42 GPRESSAVG: 2139200 660.034 -66.9319 101.8 -72.894 429.991 -22.6148 122.773 -36.183 -1185.83 ENERGY: 2139200 6311.6891 12168.3562 5005.7244 249.0235 -113452.5034 1033.9336 0.7519 0.0000 35305.6185 -53377.4061 309.3259 -88683.0246 -53183.8008 308.8372 -12458.9974 -295.5711 456191.2144 -30.7767 -31.9344 LDB: ============= START OF LOAD BALANCING ============== 20193 LDB: ============== END OF LOAD BALANCING =============== 20193 SMD 2139300 -17.7756 -4.83383 -16.0446 0 -0 10.297 PRESSURE: 2139300 -11299.1 -0.736459 345.419 -0.736459 -11429.3 331.473 354.261 335.194 -13114.8 GPRESSURE: 2139300 831.313 -182.267 238.115 -196.988 815.106 236.953 168.982 75.4355 -961.814 PRESSAVG: 2139300 621.319 20.7074 87.4232 20.7074 662.359 -95.5168 94.1145 -97.4334 -1214.05 GPRESSAVG: 2139300 620.632 19.032 96.7799 33.3123 662.459 -102.983 98.8525 -83.4979 -1214.08 ENERGY: 2139300 6388.2008 12308.2207 4978.6837 228.3742 -113726.0202 1347.2033 1.1050 0.0000 35230.6487 -53243.5838 308.6690 -88474.2325 -53061.8205 309.3054 -11947.7178 228.2017 455673.1175 23.2092 23.0048 LDB: ============= START OF LOAD BALANCING ============== 20195.3 LDB: TIME 20195.3 LOAD: AVG 1.50259 MAX 1.56637 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21884 LDB: TIME 20195.3 LOAD: AVG 1.50259 MAX 1.56637 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21884 LDB: ============== END OF LOAD BALANCING =============== 20195.3 SMD 2139400 -17.7572 -4.51981 -16.0244 0 -0 2.91523 PRESSURE: 2139400 -12009.7 150.233 48.5633 150.233 -11380.3 9.55933 57.8468 11.1001 -13426.9 GPRESSURE: 2139400 491.849 -3.72914 -118.355 151.639 937.428 -90.1665 77.4949 17.5263 -1199.18 PRESSAVG: 2139400 589.233 9.30708 210.064 9.30708 527.885 -52.2455 220.894 -46.8956 -1120.67 GPRESSAVG: 2139400 593.437 11.4 205.974 6.68869 519.792 -41.4907 215.206 -57.655 -1111.83 ENERGY: 2139400 6293.4069 12204.6234 4997.1643 255.7312 -113678.2334 1353.3673 0.9308 0.0000 35354.7965 -53218.2130 309.7567 -88573.0095 -53029.8497 309.2979 -12272.2947 76.6980 455877.3655 -1.1831 0.4666 SMD 2139500 -17.8771 -4.61502 -16.5227 0 -0 175.684 PRESSURE: 2139500 -12028.5 -141.02 -101.13 -141.02 -11273.4 42.8176 -96.4082 37.9032 -13521.4 GPRESSURE: 2139500 613.049 -48.4617 -89.322 68.0467 857.33 101.812 -101.6 19.8112 -1237.23 PRESSAVG: 2139500 526.166 19.4306 92.4138 19.4306 626.95 17.0094 100.946 14.9001 -1261.51 GPRESSAVG: 2139500 528.154 23.4605 96.6912 22.1967 636.008 10.9701 105.042 14.764 -1271.47 ENERGY: 2139500 6323.4700 12281.8346 4985.9893 256.0670 -113116.2666 1035.3265 1.1477 0.0000 35082.2959 -53150.1355 307.3693 -88232.4314 -52976.5160 309.6087 -12274.4448 77.7173 455292.7281 -36.1325 -35.7705 SMD 2139600 -17.8464 -4.88065 -16.2756 0 -0 89.4874 PRESSURE: 2139600 -12328.3 -314.355 472.535 -314.355 -11618.3 -548.905 475.245 -546.715 -13782.6 GPRESSURE: 2139600 315.57 18.676 234.095 -84.2763 561.196 -304.918 192.473 -215.089 -1504.91 PRESSAVG: 2139600 600.975 -103.3 137.585 -103.3 640.911 71.4603 145.93 66.3507 -1191.85 GPRESSAVG: 2139600 599.548 -106.699 136.86 -113.857 634.643 63.394 145.088 78.886 -1192.67 ENERGY: 2139600 6459.5354 12270.5780 5020.3844 248.1124 -113588.3661 1145.0538 1.2971 0.0000 35313.5558 -53129.8492 309.3954 -88443.4049 -52945.3801 309.2668 -12576.3863 -209.3803 455300.9891 16.6789 13.8393 SMD 2139700 -17.5731 -5.05417 -16.0413 0 -0 7.73308 PRESSURE: 2139700 -12101.1 -261.4 616.691 -261.4 -11873.8 -172.365 620.851 -159.392 -13492.2 GPRESSURE: 2139700 239.268 -47.736 444.993 -61.395 266.933 -90.7044 194.519 -70.1585 -1404.48 PRESSAVG: 2139700 630.437 -73.2425 224.607 -73.2425 624.133 40.1183 226.765 49.988 -1195.46 GPRESSAVG: 2139700 628.696 -74.0174 218.678 -77.139 618.683 46.485 226.783 47.7994 -1186.9 ENERGY: 2139700 6298.6751 12395.8509 5027.9134 235.2908 -113357.7528 1037.8571 1.3030 0.0000 35300.6734 -53060.1891 309.2825 -88360.8625 -52871.2046 309.6110 -12489.0195 -299.4263 455891.8478 19.7027 20.1588 SMD 2139800 -17.5095 -4.96014 -15.7955 0 0 -77.9923 PRESSURE: 2139800 -11431.9 -161.754 100.985 -161.754 -11278.9 33.5135 111.643 39.0848 -13427.6 GPRESSURE: 2139800 861.085 -173.018 -56.22 -102.509 840.915 -13.2386 30.4958 -11.5541 -1298.47 PRESSAVG: 2139800 452.714 -63.4753 191.359 -63.4753 643.967 66.371 198.972 77.2189 -1137.82 GPRESSAVG: 2139800 452.016 -59.604 194.367 -61.8782 655.025 72.6889 191.276 74.8557 -1143.62 ENERGY: 2139800 6326.9249 12311.2784 5031.2589 261.7201 -113421.2695 1136.8479 0.9025 0.0000 35317.6543 -53034.6824 309.4313 -88352.3367 -52844.0228 309.5320 -12046.1461 134.5085 455007.3879 -13.7133 -12.1931 SMD 2139900 -17.5155 -4.82361 -16.6081 0 -0 203.959 PRESSURE: 2139900 -11661.6 100.443 483.806 100.443 -11717.8 -227.877 485.956 -217.186 -13305.4 GPRESSURE: 2139900 627.593 116.69 166.132 -1.26324 450.715 -166.065 284 -265.049 -1356.67 PRESSAVG: 2139900 539.621 -49.958 189.745 -49.958 664.312 0.662878 195.476 8.91589 -1136.45 GPRESSAVG: 2139900 537.223 -64.2191 178.188 -46.3576 663.364 -8.86641 203.125 8.08046 -1135.22 ENERGY: 2139900 6336.0106 12294.2384 5061.8017 268.1494 -113379.9788 1017.9210 0.4691 0.0000 35262.8445 -53138.5440 308.9511 -88401.3886 -52953.0026 309.2696 -12228.2587 -92.7862 455181.3553 22.4941 21.7908 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2140000 -17.8363 -4.76535 -16.4409 0 -0 145.54 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2140000 -11372.8 108.608 -63.2568 108.608 -11411.3 -73.8835 -65.2327 -66.4882 -13552.2 GPRESSURE: 2140000 865.415 -57.689 92.1141 12.6911 876.545 -277.661 -44.8404 -104.034 -1406.2 PRESSAVG: 2140000 630.681 52.6473 131.219 52.6473 590.703 -74.9567 128.615 -63.3892 -1243.59 GPRESSAVG: 2140000 627.697 55.6232 142.228 53.0823 581.327 -71.8779 124.751 -54.0903 -1239.86 TIMING: 2140000 CPU: 20203.7, 0.0229997/step Wall: 20203.7, 0.0229997/step, 32.7043 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140000 6428.3390 12396.7603 5053.8504 235.0479 -113919.2663 1284.9873 0.2935 0.0000 35353.2939 -53166.6940 309.7436 -88519.9880 -52983.8639 310.2724 -12112.1274 111.9186 454867.6435 -7.4011 -10.2804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2140000 WRITING COORDINATES TO DCD FILE AT STEP 2140000 WRITING COORDINATES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART VELOCITIES SMD 2140100 -17.6427 -5.00414 -16.3812 0 -0 124.445 PRESSURE: 2140100 -11463.4 -18.0996 120.65 -18.0996 -12340.4 -103.763 118.408 -93.8534 -12881.6 GPRESSURE: 2140100 483.426 88.1511 53.0715 -34.5967 238.089 -56.7428 96.454 105.076 -1172.16 PRESSAVG: 2140100 670.881 12.0288 207.707 12.0288 560.22 -31.2299 207.152 -22.9122 -1162.87 GPRESSAVG: 2140100 669.492 6.30858 213.092 22.7686 569.052 -28.4101 192.366 -28.7869 -1167.86 ENERGY: 2140100 6483.1745 12277.0459 5066.1590 252.3710 -113752.2777 1259.7956 0.2127 0.0000 35238.4849 -53175.0340 308.7377 -88413.5189 -52982.2982 310.4086 -12228.5009 -150.2162 455640.4816 22.7423 23.5597 SMD 2140200 -17.3289 -5.00391 -16.4557 0 -0 149.965 PRESSURE: 2140200 -11671.2 2.01835 249.523 2.01835 -12370.3 -343.044 261.048 -331.902 -13047.7 GPRESSURE: 2140200 393.469 125.454 196.779 -115.089 67.0067 -111.954 104.66 -259.948 -1237.19 PRESSAVG: 2140200 751.147 17.2348 85.157 17.2348 423.826 64.6626 88.4125 74.734 -1174.71 GPRESSAVG: 2140200 751.308 35.4525 76.0834 3.89435 427.295 71.83 94.1727 76.0163 -1170.55 ENERGY: 2140200 6300.0652 12147.8456 4978.8549 239.2690 -113386.8535 966.5718 1.2210 0.0000 35534.2408 -53218.7853 311.3289 -88753.0261 -53021.2591 309.3671 -12363.0720 -258.9052 456197.0859 0.0879 2.6829 SMD 2140300 -16.9753 -4.62912 -16.3968 0 -0 129.173 PRESSURE: 2140300 -10855.3 19.9412 161.054 19.9412 -12161.4 -141.814 176.67 -129.359 -13172.6 GPRESSURE: 2140300 1046.35 -89.2348 28.7791 84.5703 219.022 -9.51684 394.663 15.6305 -1197.32 PRESSAVG: 2140300 744.065 90.089 139.347 90.089 340.2 -54.7127 155.46 -43.0146 -1099.3 GPRESSAVG: 2140300 747.392 89.0302 149.488 86.8628 334.571 -59.0666 158.963 -38.9297 -1098.53 ENERGY: 2140300 6401.8188 12207.8864 5035.1396 263.0493 -113453.2340 1030.8314 1.8531 0.0000 35298.7258 -53213.9295 309.2655 -88512.6553 -53027.4412 309.1632 -12063.0860 22.6832 455472.7233 -5.0116 -5.5229 SMD 2140400 -17.2951 -4.32251 -16.6283 0 -0 209.227 PRESSURE: 2140400 -10987.3 244.922 229.839 244.922 -11228.2 -185.451 241.781 -171.637 -12854.6 GPRESSURE: 2140400 686.292 126.307 244.02 -57.5716 832.574 6.52218 205.053 131.585 -783.789 PRESSAVG: 2140400 734.228 96.7612 124.993 96.7612 492.495 -58.7667 140.784 -48.4927 -1233.53 GPRESSAVG: 2140400 725.881 91.1535 111.977 104.08 486.205 -62.4869 154.436 -51.432 -1226.66 ENERGY: 2140400 6406.8239 12187.7658 5021.1665 245.5096 -113617.9627 1334.0556 1.8772 0.0000 35264.6288 -53156.1354 308.9667 -88420.7642 -52968.2604 309.1175 -11690.0517 245.0257 455788.2919 -2.2677 -4.8576 SMD 2140500 -17.5333 -3.81181 -16.3904 0 -0 126.259 PRESSURE: 2140500 -10141.5 209.383 221.633 209.383 -11652.6 -201.429 235.063 -185.412 -13058.6 GPRESSURE: 2140500 1601.11 -41.376 295.939 338.157 443.774 2.6899 237.407 -246.665 -620.048 PRESSAVG: 2140500 669.675 7.77081 53.4953 7.77081 559.521 -108.464 65.9529 -92.5658 -1324.26 GPRESSAVG: 2140500 679.451 4.54681 57.9376 12.6555 567.257 -109.534 63.1887 -88.5646 -1321.55 ENERGY: 2140500 6399.5803 12252.5212 5038.3308 260.9881 -113791.8091 1396.1007 1.6740 0.0000 35176.1301 -53266.4839 308.1914 -88442.6140 -53083.6237 308.7771 -11617.5754 474.9465 455376.9846 -31.6884 -24.9467 SMD 2140600 -17.1483 -3.79121 -16.1711 0 -0 49.7194 PRESSURE: 2140600 -12063.3 215.808 159.794 215.808 -11964.2 -387.079 172.27 -378.386 -14348.3 GPRESSURE: 2140600 187.142 10.6598 238.911 271.25 51.2077 -289.752 182.211 -278.266 -2072.65 PRESSAVG: 2140600 803.061 64.4943 79.9578 64.4943 659.859 -95.989 92.6709 -87.6275 -1383.31 GPRESSAVG: 2140600 806.894 69.2573 86.0856 61.9016 663.347 -91.7499 83.5594 -82.8975 -1383.38 ENERGY: 2140600 6518.1927 12434.8236 5025.7636 236.9740 -113668.0189 1206.1874 1.2562 0.0000 34964.3965 -53280.4250 306.3363 -88244.8215 -53096.5872 308.8899 -12791.9138 -611.4319 455607.8510 26.5365 28.9539 SMD 2140700 -17.7363 -4.37441 -16.066 0 -0 12.8412 PRESSURE: 2140700 -11176.1 107.967 128.776 107.967 -11394.2 46.3839 148.617 47.1178 -13723.6 GPRESSURE: 2140700 875.257 -114.749 208.506 193.332 698.38 -4.09133 103.805 -89.7818 -1257.59 PRESSAVG: 2140700 847.355 70.5839 100.114 70.5839 663.39 -74.1379 113.285 -71.5457 -1322.36 GPRESSAVG: 2140700 845.381 64.5954 104.306 66.6944 660.182 -76.0372 121.192 -77.6715 -1329.24 ENERGY: 2140700 6321.3851 12199.2206 5067.0362 247.5532 -113855.3890 1465.3725 3.5109 0.0000 35389.0974 -53162.2131 310.0573 -88551.3105 -52977.8306 309.3537 -12097.9633 105.3498 455438.2419 62.7935 58.7735 SMD 2140800 -17.5846 -4.85433 -15.9446 0 0 -29.6698 PRESSURE: 2140800 -11103.7 57.4326 367.897 57.4326 -11845.6 40.2356 381.832 45.6154 -13818.4 GPRESSURE: 2140800 1093.08 236.129 159.2 107.327 344.099 32.4291 241.289 15.1966 -1365.87 PRESSAVG: 2140800 837.788 44.6685 104.403 44.6685 438.585 -60.4115 121.223 -57.6456 -1193.62 GPRESSAVG: 2140800 832.702 50.508 98.4661 38.1396 440.878 -60.2328 115.996 -65.1561 -1193.33 ENERGY: 2140800 6346.8829 12340.8292 5034.3115 276.3858 -113656.0954 1162.1550 1.1948 0.0000 35299.6937 -53194.6425 309.2740 -88494.3361 -53006.9050 310.1685 -12255.9142 23.7685 456119.3511 27.5837 26.7496 SMD 2140900 -17.3091 -5.15272 -15.8867 0 0 -50.1154 PRESSURE: 2140900 -11138.5 -247.322 407.46 -247.322 -11831.7 126.171 422.47 137.04 -13702.1 GPRESSURE: 2140900 693.425 -207.775 63.8934 -84.2471 324.223 -38.3387 176.316 -65.543 -1474.35 PRESSAVG: 2140900 750.551 113.114 154.615 113.114 469.966 -24.3225 167.925 -17.1344 -1274.91 GPRESSAVG: 2140900 756.399 110.867 150.491 118.035 466.704 -20.0585 172.098 -9.29163 -1279.6 ENERGY: 2140900 6338.0543 12174.7454 5037.0302 241.2656 -113796.6362 1204.7917 1.6125 0.0000 35572.4301 -53226.7064 311.6635 -88799.1364 -53035.9813 309.6598 -12224.1033 -152.2347 455302.1168 -18.1297 -18.8323 SMD 2141000 -17.1418 -4.96431 -16.2504 0 -0 75.8671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2141000 -11119.3 186.986 402.527 186.986 -11520.4 240.118 417.182 254.504 -13352.2 GPRESSURE: 2141000 983.091 6.16271 189.731 -45.5081 543.282 58.2957 391.3 -181.748 -1197.78 PRESSAVG: 2141000 752.926 -21.4382 169.201 -21.4382 501.234 27.9814 183.61 41.982 -1292.85 GPRESSAVG: 2141000 742.939 -23.1394 177.189 -19.9138 507.979 20.302 181.102 38.7301 -1289.42 TIMING: 2141000 CPU: 20226.7, 0.02295/step Wall: 20226.7, 0.02295/step, 32.6273 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2141000 6362.4847 12241.4810 5012.8969 255.2125 -113930.2321 1536.5272 2.3843 0.0000 35330.5415 -53188.7040 309.5442 -88519.2455 -53006.3789 309.7594 -11997.2756 109.5310 454793.0150 -12.8972 -12.8334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2141000 WRITING COORDINATES TO DCD FILE AT STEP 2141000 WRITING COORDINATES TO RESTART FILE AT STEP 2141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2141000 FINISHED WRITING RESTART VELOCITIES SMD 2141100 -17.0452 -4.83457 -16.2358 0 -0 70.4608 PRESSURE: 2141100 -11651.4 347.648 575.892 347.648 -11589.6 -418.461 590.986 -418.485 -13398.7 GPRESSURE: 2141100 756.021 259.068 427.94 76.0882 461.262 -429.092 442.555 -324.423 -1267.36 PRESSAVG: 2141100 681.628 157.928 145.65 157.928 568.027 -21.6483 161.061 -14.6743 -1222.54 GPRESSAVG: 2141100 697.285 148.782 138.968 159.497 568.228 -16.3045 164.367 -15.4297 -1225.24 ENERGY: 2141100 6320.7303 12377.5264 5045.7833 248.7558 -113711.1696 1254.1423 2.7130 0.0000 35288.0919 -53173.4266 309.1723 -88461.5185 -52986.7456 310.1344 -12213.2561 -16.6936 455112.1789 9.0388 13.4231 SMD 2141200 -17.6077 -4.92612 -16.0347 0 -0 0.230415 PRESSURE: 2141200 -11021.3 178.86 -8.66193 178.86 -11837.9 -92.3498 15.4942 -92.8229 -13266.6 GPRESSURE: 2141200 1123.39 299.011 -43.7727 56.0059 583.329 67.5553 26.9216 6.4866 -1229.86 PRESSAVG: 2141200 769.317 90.9204 150.376 90.9204 553.076 -89.6362 168.716 -89.267 -1313.92 GPRESSAVG: 2141200 772.51 99.7453 144.098 81.3077 549.241 -92.6299 177.98 -76.2037 -1313.61 ENERGY: 2141200 6393.8250 12231.6921 5099.0819 258.0808 -113761.5421 1344.2597 3.9751 0.0000 35287.2849 -53143.3425 309.1652 -88430.6274 -52961.7445 310.4223 -12041.9317 158.9534 455410.0306 2.8259 2.7151 SMD 2141300 -18.0556 -5.39489 -15.9863 0 0 -16.9159 PRESSURE: 2141300 -11160.9 287.206 74.7962 287.206 -11999.1 122.447 107.551 119.712 -13669.1 GPRESSURE: 2141300 1132.67 259.564 -4.45863 222.646 766.983 435.412 110.872 61.3256 -1042.82 PRESSAVG: 2141300 772.745 91.209 161.868 91.209 465.273 -71.0326 190.983 -70.7419 -1226.12 GPRESSAVG: 2141300 766.884 81.7449 176.944 101.832 464.677 -66.0164 168.463 -89.2578 -1227.01 ENERGY: 2141300 6457.3569 12189.9675 5052.9544 256.5651 -113883.6404 1483.5624 5.6648 0.0000 35367.1514 -53070.4179 309.8650 -88437.5694 -52890.1611 310.4618 -12276.3544 285.6101 455340.9027 3.9676 1.5182 SMD 2141400 -18.2156 -5.36709 -15.5002 0 0 -186.142 PRESSURE: 2141400 -11763.1 191.567 142.079 191.567 -12017.4 -44.3776 177.966 -46.4245 -13791.6 GPRESSURE: 2141400 852.772 45.9886 182.418 -183.922 504.937 378.614 268.548 264.96 -1300.45 PRESSAVG: 2141400 827.094 96.9956 65.0934 96.9956 480.227 -80.0082 99.2621 -84.5708 -1367.71 GPRESSAVG: 2141400 825.94 105.362 49.9832 91.2166 479.365 -91.8058 111.346 -71.3238 -1360.02 ENERGY: 2141400 6397.7944 12423.3548 5043.5026 249.5604 -113917.4131 1461.7028 5.3380 0.0000 35277.2053 -53058.9548 309.0769 -88336.1601 -52877.5146 310.3567 -12524.0310 19.0846 455485.3525 -20.1285 -18.2395 SMD 2141500 -17.6254 -5.22841 -16.0394 0 -0 0.84072 PRESSURE: 2141500 -11667.2 343.593 56.1743 343.593 -12095.4 105.621 82.7179 105.151 -13657.6 GPRESSURE: 2141500 675.101 239.965 206.469 230.019 111.529 143.068 69.7294 99.111 -1675.5 PRESSAVG: 2141500 778.81 58.5152 -24.7054 58.5152 575.142 14.8902 5.7749 13.8117 -1247.13 GPRESSAVG: 2141500 773.492 55.1176 -18.8299 62.8611 571.568 22.5379 8.1404 3.72819 -1255.69 ENERGY: 2141500 6341.8972 12364.9849 5031.1678 244.7449 -113602.6953 1248.4169 3.2643 0.0000 35320.1302 -53048.0891 309.4530 -88368.2193 -52861.6796 310.2243 -12473.3857 -296.2909 456621.6852 35.6072 29.7891 SMD 2141600 -16.9813 -5.31919 -16.3504 0 -0 108.526 PRESSURE: 2141600 -11315.7 136.76 -182.251 136.76 -11075.2 183.521 -163.913 187.78 -13355.5 GPRESSURE: 2141600 1067.09 86.0562 -23.0801 -130.082 1450.17 135.533 -110.793 133.168 -1015.82 PRESSAVG: 2141600 649.028 -39.1985 37.7991 -39.1985 627.219 -11.4258 61.4669 -8.54694 -1331.23 GPRESSAVG: 2141600 657.819 -40.5549 51.3182 -42.4523 621.601 -13.216 58.9986 -10.5627 -1328.39 ENERGY: 2141600 6343.2565 12312.3903 5035.1383 271.0625 -114062.6371 1513.6093 2.2021 0.0000 35411.9122 -53173.0658 310.2572 -88584.9780 -52994.0809 309.9949 -11915.4705 500.4815 454034.1717 -18.3265 -16.3230 SMD 2141700 -17.1306 -4.97938 -16.0726 0 -0 11.6822 PRESSURE: 2141700 -11338.6 92.396 161.276 92.396 -11201.2 25.5957 185.494 24.1107 -13670.4 GPRESSURE: 2141700 1075.87 20.4121 226.807 -2.37783 844.441 -76.6308 348.368 -13.156 -1170.46 PRESSAVG: 2141700 721.663 71.3942 70.6778 71.3942 514.926 6.36437 91.1274 9.24285 -1312.96 GPRESSAVG: 2141700 718.666 81.6549 58.8054 77.1435 521.12 7.79829 91.7233 7.10631 -1313.76 ENERGY: 2141700 6437.2686 12319.7673 4978.3943 261.9195 -113688.0288 1219.5616 2.8031 0.0000 35414.4159 -53053.8987 310.2791 -88468.3145 -52869.0178 309.6538 -12070.0515 249.9514 455431.5742 -25.4582 -24.6571 SMD 2141800 -17.8771 -4.60969 -15.3866 0 0 -226.974 PRESSURE: 2141800 -12038.4 -68.2472 170.983 -68.2472 -11871.5 92.7551 192.089 97.6559 -13767.4 GPRESSURE: 2141800 331.588 -188.207 254.323 -195.963 58.6819 89.3609 169.421 60.7074 -1606.5 PRESSAVG: 2141800 720.144 6.57154 101.998 6.57154 467.719 144.999 123.104 143.912 -1135.15 GPRESSAVG: 2141800 709.152 -1.37556 104.121 8.90535 471.357 140.012 111.516 152.07 -1134.63 ENERGY: 2141800 6465.2404 12385.9111 5018.2814 267.6873 -113482.3796 1207.4463 1.8121 0.0000 35181.9008 -52954.1002 308.2419 -88136.0010 -52774.8507 310.4927 -12559.0812 -405.4098 455867.5836 17.5718 15.2923 SMD 2141900 -17.5781 -4.14053 -15.5606 0 0 -166.877 PRESSURE: 2141900 -11683.7 21.5588 196.908 21.5588 -11616.2 26.2588 216.601 31.4069 -13373.3 GPRESSURE: 2141900 789.285 -15.8904 126.733 11.4943 458.861 111.774 277.106 -71.0208 -1301.1 PRESSAVG: 2141900 634.133 30.3598 87.9937 30.3598 539.975 -109.518 120.405 -111.093 -1137.79 GPRESSAVG: 2141900 638.346 35.9405 79.7782 30.4853 538.472 -94.4225 138.078 -108.02 -1140.45 ENERGY: 2141900 6413.0952 12310.8318 5056.7272 245.6906 -113259.1599 990.4310 1.8453 0.0000 35333.2796 -52907.2592 309.5682 -88240.5388 -52718.4834 309.9621 -12224.3917 -17.6522 455356.8920 12.1046 12.1226 SMD 2142000 -16.7922 -4.04579 -15.7009 0 0 -118.487 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2142000 -11432.3 215.791 173.223 215.791 -11531.4 -33.7026 199.376 -29.33 -13385.7 GPRESSURE: 2142000 917.431 444.394 219.187 295.687 670.301 -65.068 248.886 -99.6498 -1162.08 PRESSAVG: 2142000 759.403 21.8765 107.911 21.8765 528.813 56.7026 129.95 62.0636 -1280.52 GPRESSAVG: 2142000 766.904 36.5029 107.015 18.0911 534.189 41.7958 128.643 55.1492 -1284.82 TIMING: 2142000 CPU: 20249.6, 0.0229705/step Wall: 20249.6, 0.0229705/step, 32.65 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2142000 6451.1557 12309.8021 5020.4616 231.3177 -113655.2420 1348.6061 3.4930 0.0000 35434.9356 -52855.4702 310.4589 -88290.4058 -52675.8208 310.8549 -12116.4682 141.8829 453959.9410 2.5649 5.4256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2142000 WRITING COORDINATES TO DCD FILE AT STEP 2142000 WRITING COORDINATES TO RESTART FILE AT STEP 2142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2142000 FINISHED WRITING RESTART VELOCITIES SMD 2142100 -17.2809 -4.60315 -16.072 0 -0 10.0705 PRESSURE: 2142100 -12072.2 281.579 323.334 281.579 -11623.4 -36.0189 352.222 -25.5353 -13452 GPRESSURE: 2142100 462.803 209.529 345.688 51.3473 541.705 112.806 441.292 -92.6384 -1504.55 PRESSAVG: 2142100 711.35 152.171 49.848 152.171 647.524 4.3368 79.609 10.8437 -1317.01 GPRESSAVG: 2142100 703.04 140.793 60.0571 158.134 649.72 5.57236 63.7679 2.1335 -1316.41 ENERGY: 2142100 6553.2100 12332.3462 5067.4370 256.4021 -113544.0117 1189.1202 5.0752 0.0000 35228.0554 -52912.3655 308.6463 -88140.4210 -52729.3772 310.4818 -12382.5443 -166.6807 455059.3650 13.9539 12.1175 SMD 2142200 -17.9641 -5.66104 -16.0115 0 0 -11.2914 PRESSURE: 2142200 -11522.8 138.199 189.678 138.199 -11416.8 108.106 213.33 119.589 -12992.4 GPRESSURE: 2142200 974.934 -23.6517 164.338 193.573 887.259 232.937 202.037 225.015 -1010.58 PRESSAVG: 2142200 582.782 128.044 272.203 128.044 604.172 -31.6024 297.748 -20.8405 -1219 GPRESSAVG: 2142200 594.122 122.539 273.8 130.565 598.33 -32.289 302.954 -5.33377 -1214.48 ENERGY: 2142200 6406.3841 12330.9578 5015.9912 248.2410 -113908.6359 1500.4147 4.0364 0.0000 35454.1405 -52948.4701 310.6271 -88402.6107 -52756.0487 310.2328 -11977.3393 283.8703 454767.7336 -10.6824 -7.3441 SMD 2142300 -18.2915 -6.13826 -15.5955 0 0 -156.163 PRESSURE: 2142300 -11331.9 -105.442 519.701 -105.442 -12051.9 -39.7883 545.055 -37.3372 -13552.5 GPRESSURE: 2142300 826.457 -126.587 303.902 -78.8975 463.722 37.5874 400.635 -55.1751 -1375.04 PRESSAVG: 2142300 760.074 43.2609 148.721 43.2609 542.328 -19.4177 173.253 -13.4 -1322.32 GPRESSAVG: 2142300 758.067 41.8008 142.621 43.1728 539.166 -19.799 172.619 -17.7073 -1317.43 ENERGY: 2142300 6362.8475 12307.1329 5028.3121 240.6414 -113636.1327 1358.4852 3.3346 0.0000 35370.9685 -52964.4106 309.8984 -88335.3790 -52773.0151 310.3918 -12312.0839 -28.2861 454636.3009 -6.6385 -6.7338 SMD 2142400 -18.1771 -5.74397 -15.7776 0 0 -93.2403 PRESSURE: 2142400 -11982.4 -406.138 37.1596 -406.138 -11723.6 196.465 61.9382 201.683 -12811.6 GPRESSURE: 2142400 532.046 -352.063 -24.9043 -262.263 727.974 386.03 38.4746 0.164347 -661.188 PRESSAVG: 2142400 669.495 -41.0502 129.03 -41.0502 504.279 -49.6007 156.702 -43.4969 -1200.35 GPRESSAVG: 2142400 669.11 -33.3966 139.163 -59.3637 503.463 -42.7554 156.953 -44.9827 -1203.58 ENERGY: 2142400 6421.0522 12308.3189 5044.7562 231.7972 -114087.6096 1592.0412 2.9294 0.0000 35525.8606 -52960.8538 311.2555 -88486.7145 -52767.4476 310.4064 -12172.5440 199.6107 454987.5256 -8.8573 -10.3373 SMD 2142500 -17.6405 -5.58472 -15.4798 0 0 -197.051 PRESSURE: 2142500 -11929.4 -57.4794 20.4428 -57.4794 -11521.5 -163.372 39.22 -160.192 -13089.8 GPRESSURE: 2142500 487.8 95.0623 -107.604 -61.622 691.052 -69.1159 49.9204 -112.644 -1100.48 PRESSAVG: 2142500 657.26 8.22257 136.207 8.22257 510.464 -92.4896 157.031 -86.4799 -1072.68 GPRESSAVG: 2142500 649.162 13.5164 129.627 3.0473 511.242 -95.5225 159.529 -98.7527 -1065.92 ENERGY: 2142500 6426.2586 12236.7305 4982.9050 247.1364 -113530.7991 1210.5084 2.0069 0.0000 35465.4896 -52959.7639 310.7266 -88425.2535 -52770.9711 310.5750 -12180.2572 26.1232 455703.4887 31.6810 31.4929 SMD 2142600 -17.3915 -5.42669 -15.796 0 0 -87.5479 PRESSURE: 2142600 -12271.1 -364.298 81.7245 -364.298 -11900.9 -428.111 96.0789 -415.639 -13456.7 GPRESSURE: 2142600 -35.8878 -166.443 28.7817 -174.972 352.974 -168.168 -22.349 -180.106 -1346.73 PRESSAVG: 2142600 441.743 -56.0618 80.2666 -56.0618 684.745 -67.9075 96.4702 -59.5785 -1080.08 GPRESSAVG: 2142600 454.653 -65.9823 73.9042 -33.6848 678.81 -68.0661 101.346 -42.8206 -1086.24 ENERGY: 2142600 6509.5173 12421.0853 5036.3502 239.9981 -113791.9796 1418.0192 1.7215 0.0000 35239.3375 -52925.9505 308.7452 -88165.2879 -52746.5726 311.4324 -12542.9144 -343.2160 455483.5320 15.4704 15.7423 SMD 2142700 -17.3942 -5.04017 -15.8737 0 0 -60.9096 PRESSURE: 2142700 -11855.8 162.103 -114.518 162.103 -11076 -505.519 -95.2271 -493.912 -12914.3 GPRESSURE: 2142700 747.286 154.724 -59.5433 195.122 1021.9 -452.811 -55.9177 -230.073 -767.196 PRESSAVG: 2142700 382.934 -12.1086 7.04266 -12.1086 622.548 -202.425 24.6592 -191.921 -1027.97 GPRESSAVG: 2142700 379.877 -8.36856 8.85891 -15.1108 627.5 -209.824 25.4791 -198.78 -1032.53 ENERGY: 2142700 6400.1820 12306.9219 5047.9280 240.8832 -113690.2630 1229.6420 2.9392 0.0000 35547.4943 -52914.2725 311.4450 -88461.7668 -52726.1938 310.6024 -11948.7010 333.9967 455183.2890 -7.4947 -8.3837 SMD 2142800 -17.4367 -4.80493 -15.6853 0 0 -126.692 PRESSURE: 2142800 -11868.5 185.076 -463.731 185.076 -11589.6 -207.929 -444.136 -182.913 -13459.7 GPRESSURE: 2142800 591.431 243.979 -190.722 7.35441 489.06 -138.218 -163.542 -90.0401 -1305.6 PRESSAVG: 2142800 426.721 -1.58192 -2.24754 -1.58192 595.388 -119.733 14.2868 -101.081 -1103.51 GPRESSAVG: 2142800 423.878 2.20899 -3.93393 -7.68914 603.404 -111.939 9.29888 -96.7978 -1091.05 ENERGY: 2142800 6448.0918 12364.7386 5039.6173 246.3179 -113554.2429 1261.7157 3.6961 0.0000 35344.2618 -52845.8037 309.6644 -88190.0655 -52666.4720 310.1434 -12305.9230 -75.0358 454954.8518 -27.1352 -21.2573 SMD 2142900 -17.7975 -4.62337 -15.4294 0 0 -215.954 PRESSURE: 2142900 -12211.1 -75.1911 58.9496 -75.1911 -11431.2 -428.589 81.5401 -410.061 -13915.2 GPRESSURE: 2142900 112.969 -57.4094 70.8628 -154.047 275.847 -233.109 208.944 -225.972 -1712.01 PRESSAVG: 2142900 533.996 51.1792 -42.2074 51.1792 619.031 -184.187 -23.2464 -159.867 -1084.5 GPRESSAVG: 2142900 536.65 43.4467 -32.8965 57.9606 612.716 -183.677 -17.2177 -161.841 -1091.35 ENERGY: 2142900 6512.9577 12380.6299 5063.2704 244.8688 -113566.8639 1185.3463 3.5224 0.0000 35250.8849 -52925.3835 308.8463 -88176.2684 -52738.7757 310.0077 -12519.1508 -441.0657 455380.2479 22.8416 19.3401 SMD 2143000 -17.6312 -4.75636 -15.471 0 0 -201.833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2143000 -12547.9 187.818 49.5146 187.818 -11508.3 -133.431 66.4702 -117.622 -13782.3 GPRESSURE: 2143000 188.056 23.8992 -144.357 258.788 607.498 -149.133 -43.7721 -105.684 -1328.38 PRESSAVG: 2143000 607.966 94.4318 -70.1463 94.4318 660.38 -94.9586 -48.4391 -79.1982 -1185.22 GPRESSAVG: 2143000 606.02 98.0928 -79.7969 81.9358 660.441 -89.5182 -52.0857 -78.4911 -1182.19 TIMING: 2143000 CPU: 20272.5, 0.0229017/step Wall: 20272.5, 0.0229017/step, 32.5459 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2143000 6462.2948 12350.3412 5038.8067 249.1813 -113663.4118 1280.3494 2.4046 0.0000 35307.0880 -52972.9460 309.3387 -88280.0340 -52785.7675 310.5696 -12612.8220 -177.6102 455435.0931 27.7072 28.0888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2143000 WRITING COORDINATES TO DCD FILE AT STEP 2143000 WRITING COORDINATES TO RESTART FILE AT STEP 2143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2143000 FINISHED WRITING RESTART VELOCITIES SMD 2143100 -17.3828 -4.71143 -15.6415 0 0 -142.949 PRESSURE: 2143100 -11701 100.188 -217.398 100.188 -11588.9 -343.028 -204.057 -332.667 -13151.7 GPRESSURE: 2143100 793.423 111.518 33.7252 143.285 865.139 -192.655 111.862 -186.257 -782.534 PRESSAVG: 2143100 553.563 87.2921 45.2777 87.2921 694.717 -224.83 60.3202 -212.726 -1152.9 GPRESSAVG: 2143100 552.22 86.411 46.6148 97.1158 697.6 -222.814 61.332 -215.025 -1156.14 ENERGY: 2143100 6442.3319 12391.4197 5091.3254 250.8522 -113821.4722 1424.6040 1.9678 0.0000 35215.4503 -53003.5209 308.5359 -88218.9712 -52812.6497 310.1385 -12147.2120 292.0093 454914.6258 31.7921 31.2259 SMD 2143200 -17.3154 -4.35609 -15.7712 0 0 -98.228 PRESSURE: 2143200 -12117.8 71.0047 -275.097 71.0047 -11823.6 -206.19 -261.552 -191.015 -13198.2 GPRESSURE: 2143200 661.07 66.95 -309.542 201.602 686.677 -72.07 -173.467 38.6225 -1157.44 PRESSAVG: 2143200 540.125 50.9173 11.3994 50.9173 620.894 -119.668 23.4156 -105.44 -1173.55 GPRESSAVG: 2143200 544.072 51.4994 12.8845 58.2614 617.472 -126.911 28.4506 -106.735 -1180.23 ENERGY: 2143200 6430.4485 12282.5907 5072.7300 226.9725 -113795.7995 1427.3179 2.3433 0.0000 35376.5881 -52976.8085 309.9477 -88353.3966 -52791.4977 310.0017 -12379.8681 63.4358 453843.2697 -4.1760 -6.2302 LDB: ============= START OF LOAD BALANCING ============== 20284.7 LDB: ============== END OF LOAD BALANCING =============== 20284.7 SMD 2143300 -17.775 -4.03074 -15.8402 0 0 -74.619 PRESSURE: 2143300 -11868.4 -47.0785 -271.73 -47.0785 -12168.3 -514.682 -246.674 -510.031 -12708.6 GPRESSURE: 2143300 476.808 65.7461 -369.166 178.437 244.62 -191.747 -155.126 -250.084 -876.067 PRESSAVG: 2143300 549.967 -42.241 42.5433 -42.241 537.356 -159.07 56.0587 -146.369 -1087.56 GPRESSAVG: 2143300 541.859 -45.0057 41.4129 -51.1894 541.333 -161.281 55.2546 -136.991 -1084.53 ENERGY: 2143300 6401.4202 12398.6892 5024.5659 246.3858 -113554.0635 1203.1862 0.9654 0.0000 35354.6759 -52924.1749 309.7557 -88278.8507 -52739.3369 310.8946 -12248.4366 -51.5462 454722.0292 -0.0805 -0.4462 LDB: ============= START OF LOAD BALANCING ============== 20287 LDB: TIME 20287 LOAD: AVG 1.50873 MAX 1.54679 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22371 LDB: TIME 20287.1 LOAD: AVG 1.50873 MAX 1.54679 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22371 LDB: ============== END OF LOAD BALANCING =============== 20287.1 SMD 2143400 -17.623 -4.44733 -15.6449 0 0 -142.808 PRESSURE: 2143400 -11760.6 -39.581 -277.189 -39.581 -11968.6 -363.112 -263.952 -355.774 -13407.9 GPRESSURE: 2143400 517.559 -229.901 -126.348 -242.795 210.339 -5.62461 -125.168 -183.735 -1296.85 PRESSAVG: 2143400 515.741 -14.9527 -44.1098 -14.9527 554.264 -109.17 -27.3371 -103.17 -1040.46 GPRESSAVG: 2143400 520.585 -16.8613 -35.1997 -20.8937 548.757 -102.947 -31.4174 -110.262 -1040.66 ENERGY: 2143400 6525.9642 12417.8457 5038.5675 249.3573 -113390.0808 931.4682 0.8651 0.0000 35419.7596 -52806.2532 310.3259 -88226.0129 -52618.2673 310.0983 -12379.0100 -189.6493 455092.8697 9.8491 9.5600 SMD 2143500 -17.4565 -4.82425 -15.5887 0 0 -162.699 PRESSURE: 2143500 -11405.2 -83.7386 -152.416 -83.7386 -11358 -357.674 -136.663 -353.454 -12668 GPRESSURE: 2143500 627.526 -104.965 -92.5777 -166.421 662.761 -293.523 159.497 -57.7044 -662.704 PRESSAVG: 2143500 617.608 48.2593 -175.772 48.2593 579.923 -38.3216 -161.142 -31.9945 -1073.27 GPRESSAVG: 2143500 615.401 53.0035 -184.445 41.7789 584.071 -41.9215 -148.003 -32.5928 -1075.84 ENERGY: 2143500 6424.1643 12356.9468 5044.9547 253.2225 -113623.6461 1366.9161 1.1134 0.0000 35416.7692 -52759.5591 310.2997 -88176.3283 -52577.8998 311.5235 -11810.3731 209.1942 455157.8066 41.4201 41.2117 SMD 2143600 -17.613 -5.00085 -15.8874 0 0 -59.2707 PRESSURE: 2143600 -11320.4 47.8141 -16.5556 47.8141 -12172.7 -184.5 -1.60377 -182.923 -12895.4 GPRESSURE: 2143600 952.185 133.866 -210.545 31.3551 605.724 -81.915 112.407 3.69739 -556.924 PRESSAVG: 2143600 610.192 152.664 14.3188 152.664 421.887 -81.6945 28.9906 -79.3135 -1018.12 GPRESSAVG: 2143600 602.968 159.198 16.566 167.731 432.081 -78.7702 14.0887 -77.253 -1014.64 ENERGY: 2143600 6477.6988 12270.2782 5023.8235 249.6431 -113799.9609 1460.5701 1.4720 0.0000 35515.1641 -52801.3112 311.1618 -88316.4753 -52612.8143 310.8396 -12129.5046 333.6615 455214.4280 4.6527 6.8032 SMD 2143700 -17.535 -5.17649 -16.0499 0 0 -3.16718 PRESSURE: 2143700 -11302.2 -309.038 -498.941 -309.038 -12115.9 -320.125 -481.499 -314.195 -12762.3 GPRESSURE: 2143700 815.595 -120.217 -154.931 -204.358 494.107 -185.099 -231.912 -214.756 -786.901 PRESSAVG: 2143700 610.908 93.4596 -17.4224 93.4596 255.572 -87.9048 -0.465702 -85.5009 -909.068 GPRESSAVG: 2143700 621.719 84.6471 -18.5826 81.4996 255.461 -94.9 12.1986 -87.2452 -913.606 ENERGY: 2143700 6460.1280 12334.2772 4983.9041 259.7341 -113520.4342 1354.3037 2.7579 0.0000 35289.5166 -52835.8127 309.1848 -88125.3293 -52644.7129 309.9029 -12060.1502 174.2672 456053.8435 -14.1961 -12.1419 SMD 2143800 -17.5221 -4.96398 -16.1342 0 -0 25.7744 PRESSURE: 2143800 -11453.3 77.196 -510.227 77.196 -11937.5 -193.9 -490.966 -186.669 -12979.7 GPRESSURE: 2143800 634.697 17.8848 -293.032 81.8295 587.76 -273.128 -172.607 -134.794 -1134.86 PRESSAVG: 2143800 592.051 65.1199 -81.175 65.1199 310.982 -96.8109 -62.1684 -89.4191 -932.973 GPRESSAVG: 2143800 582.157 66.2974 -77.9598 68.5108 304.088 -91.6626 -69.5444 -97.9235 -928.892 ENERGY: 2143800 6503.7425 12345.0377 4990.8052 242.6658 -113578.3929 1164.9278 2.7840 0.0000 35467.0702 -52861.3599 310.7404 -88328.4301 -52667.0799 310.0872 -12123.5185 29.1975 455296.3287 -9.9799 -14.2159 SMD 2143900 -17.215 -4.34214 -16.3374 0 -0 96.0315 PRESSURE: 2143900 -11557.6 196.996 -466.095 196.996 -11984.8 -393.736 -460.255 -400.721 -13056.6 GPRESSURE: 2143900 707.631 -43.3479 -142.76 196.942 470.729 -314.673 58.8847 -344.044 -1000.47 PRESSAVG: 2143900 527.165 18.3338 -163.764 18.3338 419.76 -112.282 -150.364 -113.91 -1058.05 GPRESSAVG: 2143900 541.129 19.0517 -165.971 15.9563 420.01 -114.52 -142.974 -99.9105 -1063.26 ENERGY: 2143900 6465.2392 12349.2913 5046.5768 239.4976 -113547.4638 1369.0887 1.2597 0.0000 35282.4957 -52794.0148 309.1233 -88076.5105 -52606.9929 310.4037 -12199.6541 59.2951 454779.0886 -37.0428 -34.0412 SMD 2144000 -17.3511 -3.9014 -16.1674 0 -0 36.6265 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2144000 -11389.1 248.401 -472.921 248.401 -11771.4 -60.4437 -461.222 -56.3893 -12621 GPRESSURE: 2144000 648.077 -92.2917 -192.474 179.844 464.309 -242.749 -94.3674 -480.703 -756.806 PRESSAVG: 2144000 629.228 -14.4413 -20.5985 -14.4413 386.685 -72.3785 -13.0711 -72.5607 -997.745 GPRESSAVG: 2144000 616.545 -13.7344 -26.971 -8.62259 374.893 -73.4326 -17.1316 -79.791 -987.311 TIMING: 2144000 CPU: 20295.5, 0.0229667/step Wall: 20295.5, 0.0229667/step, 32.6318 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2144000 6446.5753 12364.5420 5008.8032 239.7046 -113445.6966 1236.1538 2.1337 0.0000 35357.8134 -52789.9705 309.7832 -88147.7839 -52601.2119 310.7320 -11927.1657 118.5265 456367.6083 6.0560 1.3757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2144000 WRITING COORDINATES TO DCD FILE AT STEP 2144000 WRITING COORDINATES TO RESTART FILE AT STEP 2144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2144000 FINISHED WRITING RESTART VELOCITIES SMD 2144100 -17.6201 -3.73117 -15.653 0 0 -142.442 PRESSURE: 2144100 -11617.6 162.47 -16.316 162.47 -11963.9 12.4553 8.86956 13.8323 -13311.9 GPRESSURE: 2144100 501.694 59.2787 27.8912 -79.9416 405.662 -34.6897 310.005 30.6257 -1250.9 PRESSAVG: 2144100 663.044 63.34 -130.234 63.34 350.676 -36.5592 -114.663 -29.5467 -978.878 GPRESSAVG: 2144100 662.484 65.7923 -121.927 70.8813 356.667 -27.737 -126.872 -35.307 -988.613 ENERGY: 2144100 6484.4042 12364.5136 5004.0360 239.9060 -113615.5040 1322.6416 1.5913 0.0000 35393.4185 -52804.9928 310.0951 -88198.4113 -52614.3754 310.2190 -12297.8126 -114.5153 456256.9142 11.6142 10.1790 SMD 2144200 -17.4246 -3.80077 -15.6075 0 0 -158.593 PRESSURE: 2144200 -11715.5 -11.3664 -157.048 -11.3664 -11750.5 21.9142 -146.355 37.6324 -12543.5 GPRESSURE: 2144200 657.916 57.7622 -82.3427 64.856 405.458 12.2551 35.6416 70.5198 -607.99 PRESSAVG: 2144200 774.658 27.4749 -176.648 27.4749 390.815 -58.2847 -162.206 -44.7885 -1071.06 GPRESSAVG: 2144200 781.079 24.1149 -178.169 12.1058 392.407 -55.1661 -151.588 -36.7667 -1067.17 ENERGY: 2144200 6463.9939 12181.8456 5030.8730 237.2073 -113489.5452 1444.2097 1.1430 0.0000 35410.7003 -52719.5724 310.2465 -88130.2728 -52527.7672 310.7089 -12003.1560 151.7946 456530.8922 31.4695 35.4382 SMD 2144300 -17.4311 -4.13264 -15.7718 0 0 -101.842 PRESSURE: 2144300 -10893.8 -110.622 -174.662 -110.622 -11073.1 -140.515 -165.573 -113.099 -12542.3 GPRESSURE: 2144300 1021.39 -120.098 -201.527 0.279793 997.792 -132.404 -334.371 -202.336 -737.614 PRESSAVG: 2144300 702.543 19.6547 -213.873 19.6547 291.793 -4.0397 -201.883 18.7672 -1066.43 GPRESSAVG: 2144300 700.126 18.6206 -216.885 23.2517 290.113 -17.8388 -200.942 11.1164 -1067.42 ENERGY: 2144300 6484.0961 12439.9979 4975.2301 246.9277 -113557.1754 1346.0094 1.9558 0.0000 35330.0610 -52732.8974 309.5400 -88062.9583 -52541.2278 309.9787 -11503.0647 427.1906 456874.7874 -24.0308 -25.7269 SMD 2144400 -17.612 -4.5627 -15.9893 0 0 -26.6404 PRESSURE: 2144400 -12201.7 -93.8651 -159.772 -93.8651 -12138.8 -25.1448 -151.916 0.731326 -13419.2 GPRESSURE: 2144400 198.954 -150.131 -144.793 -169.911 137.414 -309.331 -200.746 -368.072 -1352.66 PRESSAVG: 2144400 734.028 -9.60761 -94.0002 -9.60761 389.297 -68.8188 -87.5965 -40.2078 -1080.27 GPRESSAVG: 2144400 735.408 -1.8496 -93.7418 -9.68543 403.144 -68.0989 -91.1456 -33.1864 -1076.94 ENERGY: 2144400 6537.1823 12298.8582 4987.6940 243.6020 -113507.7294 1223.4946 2.0993 0.0000 35440.1074 -52774.6915 310.5042 -88214.7989 -52595.4830 310.3892 -12586.5640 -338.7650 456984.7828 14.3533 20.5376 SMD 2144500 -17.6486 -4.61909 -16.0206 0 0 -16.1357 PRESSURE: 2144500 -11929.4 531.995 -181.268 531.995 -11708 -18.0672 -172.759 9.03755 -13079.4 GPRESSURE: 2144500 770.702 209.545 -2.76057 254.745 544.798 -65.6469 -184.26 -121.594 -913.013 PRESSAVG: 2144500 611.428 87.7117 -109.033 87.7117 429.249 84.3347 -97.6932 113.457 -1084.23 GPRESSAVG: 2144500 614.64 85.3163 -101.439 98.4399 422.484 81.8681 -98.9702 106.832 -1083.25 ENERGY: 2144500 6426.9172 12398.1021 5031.9012 247.7067 -113613.2271 1396.6576 2.9702 0.0000 35353.4777 -52755.4943 309.7452 -88108.9721 -52565.1751 310.7329 -12238.9226 134.1626 456255.4767 -14.5165 -15.3741 SMD 2144600 -17.4125 -4.85829 -16.023 0 0 -15.6389 PRESSURE: 2144600 -12053 164.691 10.1679 164.691 -11710 125.179 22.3443 152.527 -13145.5 GPRESSURE: 2144600 751.839 -54.5115 85.8318 -32.6298 425.435 355.88 146.817 49.4169 -1017.78 PRESSAVG: 2144600 676.66 207.67 -60.5655 207.67 400.078 -47.353 -48.7375 -19.9312 -1076.16 GPRESSAVG: 2144600 675.424 200.175 -63.319 200.92 391.091 -37.0102 -48.5548 -21.4311 -1080.5 ENERGY: 2144600 6420.9282 12330.3769 5001.9655 245.7438 -113483.7779 1293.0519 2.4220 0.0000 35445.4632 -52743.8264 310.5511 -88189.2896 -52553.6228 310.6397 -12302.8212 53.1639 455543.9308 0.1918 -4.6624 SMD 2144700 -17.5886 -5.09577 -16.0017 0 0 -23.3916 PRESSURE: 2144700 -12108.3 188.911 -249.126 188.911 -12041.3 56.049 -236.612 83.0157 -12968.5 GPRESSURE: 2144700 683.796 240.95 -99.0051 168.571 272.191 -109.155 138.469 -20.0639 -1020.41 PRESSAVG: 2144700 671.166 128.985 -109.095 128.985 422.522 -56.0963 -98.0506 -30.5508 -1086.51 GPRESSAVG: 2144700 672.666 126.8 -117.873 126.542 428.173 -62.5037 -88.0115 -21.7096 -1089.89 ENERGY: 2144700 6430.1003 12438.0343 5079.0972 239.3270 -113515.0502 1348.2840 2.4129 0.0000 35244.5848 -52733.2097 308.7911 -87977.7945 -52539.3083 310.9391 -12372.7056 -21.4727 456082.9778 2.3921 3.6505 SMD 2144800 -17.5271 -4.86385 -15.8346 0 0 -81.7815 PRESSURE: 2144800 -12070.9 378.335 127.38 378.335 -11698.7 18.2387 143.689 28.8923 -13229.7 GPRESSURE: 2144800 231.745 122.149 217.473 332.455 488.985 23.8818 105.36 -74.7661 -1347.41 PRESSAVG: 2144800 775.796 109.842 -90.0533 109.842 478.44 74.1209 -73.9868 92.7133 -1173.22 GPRESSAVG: 2144800 776.613 118.856 -85.4095 105.558 472.45 73.0529 -80.108 81.1169 -1175.99 ENERGY: 2144800 6449.0464 12374.1361 4983.7489 227.5264 -113417.9708 1199.3127 1.5888 0.0000 35476.2845 -52706.3270 310.8211 -88182.6115 -52517.1070 310.7937 -12333.0905 -208.8945 456319.9463 27.0043 24.3587 SMD 2144900 -17.6875 -4.48829 -15.5757 0 0 -172.071 PRESSURE: 2144900 -11914.5 21.3254 -319.777 21.3254 -11728.4 148.385 -296.217 161.08 -13389.5 GPRESSURE: 2144900 164.705 -219.134 -107.736 88.8767 198.706 227.109 -97.7613 95.2079 -1486.38 PRESSAVG: 2144900 627.004 57.3028 -104.403 57.3028 529.886 -131.972 -83.9849 -119.749 -1212.77 GPRESSAVG: 2144900 616.556 60.9698 -106.792 59.8981 538.277 -128.268 -80.0125 -117.679 -1209.68 ENERGY: 2144900 6417.5078 12322.4816 5013.6224 251.2516 -113076.3952 907.9123 2.2387 0.0000 35396.7809 -52764.5998 310.1246 -88161.3807 -52579.2508 310.3618 -12344.1356 -374.3240 456401.7906 -18.6253 -18.2824 SMD 2145000 -17.6317 -4.49084 -15.811 0 0 -90.6547 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2145000 WRITING COORDINATES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2145000 -11164.6 198.834 -154.761 198.834 -12116.5 293.741 -139.232 297.697 -13253.1 GPRESSURE: 2145000 1122.7 241.923 38.5838 73.8611 189.583 231.067 -198.894 205.065 -1139.45 PRESSAVG: 2145000 635.109 5.15511 -75.2536 5.15511 387.061 -3.91503 -52.9456 4.02564 -1027.1 GPRESSAVG: 2145000 634.396 10.2599 -71.874 12.1286 387.45 -13.5083 -61.6873 9.24283 -1014.93 TIMING: 2145000 CPU: 20318.6, 0.0230963/step Wall: 20318.6, 0.0230963/step, 32.8096 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2145000 6374.9819 12307.0031 5007.7530 225.0586 -113623.8265 1482.5363 1.1040 0.0000 35429.0428 -52796.3469 310.4072 -88225.3897 -52609.7019 310.1784 -12178.0862 57.6106 454713.9393 -1.6450 2.3067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2145000 SMD 2145100 -17.5095 -4.52293 -15.946 0 0 -44.1043 PRESSURE: 2145100 -11588.2 58.8358 -51.6797 58.8358 -11925.5 -222.708 -46.3361 -216.398 -12795.7 GPRESSURE: 2145100 908.64 -2.25151 -104.956 153.938 408.801 -289.719 -115.805 45.5293 -913.668 PRESSAVG: 2145100 715.356 126.555 10.2215 126.555 401.636 -38.0999 21.5159 -33.7872 -1096.92 GPRESSAVG: 2145100 723.911 106.735 4.54826 123.464 398.969 -31.9259 18.3393 -26.2469 -1101.63 ENERGY: 2145100 6329.8036 12360.5665 4984.5393 241.9090 -113469.4132 1329.5093 0.3791 0.0000 35430.7745 -52791.9318 310.4224 -88222.7063 -52598.2030 311.5393 -12103.1082 134.5910 454879.6746 6.6896 7.0839 SMD 2145200 -17.5761 -5.05635 -15.9201 0 0 -53.4737 PRESSURE: 2145200 -11422.8 380.212 60.8043 380.212 -11835.8 -66.6633 75.204 -66.6959 -13120.1 GPRESSURE: 2145200 681.392 257.326 85.8534 450.639 737.943 -131.041 -0.221554 -176.181 -979.896 PRESSAVG: 2145200 602.892 62.7014 -25.1676 62.7014 432.173 -65.4618 -15.5582 -59.6857 -1058.43 GPRESSAVG: 2145200 598.566 68.411 -22.946 59.4695 441.312 -63.3258 -15.9485 -66.7836 -1062.56 ENERGY: 2145200 6415.4114 12389.0211 4996.3035 248.0839 -113503.6436 1299.9148 1.0642 0.0000 35433.8634 -52719.9813 310.4495 -88153.8447 -52534.2124 310.4399 -12126.2019 146.4798 455124.0886 -7.7897 -7.5612 SMD 2145300 -17.747 -5.1974 -16.0803 0 -0 1.83187 PRESSURE: 2145300 -11606.1 15.8044 61.239 15.8044 -12056.2 -109.871 77.2701 -105.721 -13804.3 GPRESSURE: 2145300 808.041 87.3537 -104.77 -26.6334 544.881 -26.9163 -53.7551 -33.5224 -1501.94 PRESSAVG: 2145300 703.844 115.78 -11.5974 115.78 524.719 -88.4894 5.80878 -88.2482 -1169.15 GPRESSAVG: 2145300 704.705 117.544 -9.2482 127.298 521.379 -94.7911 3.00747 -85.7352 -1166.62 ENERGY: 2145300 6496.2618 12333.6842 5039.0976 247.2740 -113488.1820 1196.5041 2.7897 0.0000 35384.3486 -52788.2220 310.0157 -88172.5706 -52599.5276 311.1423 -12488.8738 -49.6736 454781.6130 19.8050 19.8225 SMD 2145400 -17.2896 -4.80155 -16.076 0 -0 0.0161079 PRESSURE: 2145400 -11047.4 358.339 62.2187 358.339 -11942.7 -146.809 75.1402 -152.99 -13114.3 GPRESSURE: 2145400 906.193 218.585 -115.258 57.0963 419.061 -94.9904 -65.7159 -72.6756 -1126.91 PRESSAVG: 2145400 703.794 67.9784 85.0321 67.9784 472.857 -129.138 99.5049 -128.565 -1155.49 GPRESSAVG: 2145400 702.942 83.2039 84.3356 63.9755 466.8 -125.403 102.228 -114.413 -1152.62 ENERGY: 2145400 6445.6091 12470.7664 5001.2973 254.9025 -113527.4496 1320.4487 2.5898 0.0000 35304.2354 -52727.6004 309.3138 -88031.8359 -52538.8664 310.2373 -12034.7956 66.1156 455101.8139 7.0550 5.7081 SMD 2145500 -17.5167 -4.01648 -15.9087 0 0 -58.4675 PRESSURE: 2145500 -11047.4 -6.82023 -34.9233 -6.82023 -11603.7 -158.375 -24.8033 -165.744 -12789.8 GPRESSURE: 2145500 890.605 281.722 -118.404 137.037 720.885 -160.657 -85.5165 -59.6252 -947.596 PRESSAVG: 2145500 699.898 40.8344 28.4297 40.8344 384.498 -15.007 39.6664 -19.3312 -1147.35 GPRESSAVG: 2145500 702.465 30.9632 23.2767 35.1346 383.804 -21.6769 46.3667 -29.929 -1155.63 ENERGY: 2145500 6460.6477 12313.1107 4992.6449 246.1341 -113230.3642 1024.1457 2.9041 0.0000 35484.2175 -52706.5595 310.8906 -88190.7770 -52519.3601 311.2398 -11813.6402 221.2979 456524.8417 -20.9834 -23.1217 SMD 2145600 -17.0909 -3.15763 -15.6397 0 0 -152.251 PRESSURE: 2145600 -11724.1 122.05 164.875 122.05 -12384.9 -144.467 169.677 -150.514 -13257.8 GPRESSURE: 2145600 134.408 313.233 57.5027 319.599 12.5913 56.227 120.28 -119.702 -1386.26 PRESSAVG: 2145600 678.117 94.3023 -37.8573 94.3023 473.764 -62.4824 -17.3877 -75.5429 -1233.53 GPRESSAVG: 2145600 681.052 88.3761 -31.8291 95.5656 474.37 -63.5633 -20.3992 -84.3905 -1232.04 ENERGY: 2145600 6371.2324 12374.9771 5022.2042 247.0333 -113027.4389 1028.9754 2.4645 0.0000 35310.6170 -52669.9351 309.3697 -87980.5522 -52486.1821 310.5742 -12455.6243 -413.0853 457100.9246 -27.2160 -25.5385 SMD 2145700 -16.7784 -3.34958 -15.2489 0 0 -288.386 PRESSURE: 2145700 -11276.1 252.636 -121.841 252.636 -11983 84.4798 -122.802 87.347 -13131.5 GPRESSURE: 2145700 951.308 255.9 -183.809 194.038 631.615 13.9889 -120.552 146.723 -841.692 PRESSAVG: 2145700 530.588 117.653 115.412 117.653 475.343 1.57434 117.043 2.90748 -1116.64 GPRESSAVG: 2145700 524.806 137.395 111.216 113.167 484.696 9.72538 124.268 5.18105 -1113.73 ENERGY: 2145700 6351.3366 12423.3919 4999.5692 252.2508 -113404.4464 1291.5270 1.4308 0.0000 35373.3728 -52711.5672 309.9195 -88084.9400 -52522.2886 310.5086 -12130.2050 247.0772 455798.5833 -36.9026 -34.7444 SMD 2145800 -17.3601 -3.64311 -14.8561 0 0 -425.161 PRESSURE: 2145800 -11865 157.121 122.175 157.121 -11791.9 -45.8185 129.079 -34.7291 -13877.9 GPRESSURE: 2145800 371.255 202.46 -14.2123 74.3403 708.926 -102.089 54.2814 149.581 -1594.21 PRESSAVG: 2145800 645.026 137.552 76.059 137.552 561.724 -19.5295 79.2533 -13.8934 -1175.1 GPRESSAVG: 2145800 641.581 119.47 75.2597 142.539 556.138 -19.4892 68.766 -16.2364 -1172.77 ENERGY: 2145800 6398.6496 12377.0034 5084.5810 243.3540 -113521.6717 1343.9903 1.2114 0.0000 35356.3856 -52716.4964 309.7707 -88072.8820 -52535.7340 309.8612 -12511.5710 -171.3431 456004.3688 10.5496 8.3147 SMD 2145900 -17.813 -4.14025 -14.6216 0 0 -506.976 PRESSURE: 2145900 -11445.2 180.683 -3.47715 180.683 -11898.7 -38.5088 1.7682 -35.5059 -12926.3 GPRESSURE: 2145900 842.197 361.125 77.0599 263.689 690.461 76.6266 78.6445 64.6289 -812.932 PRESSAVG: 2145900 641.975 75.079 158.416 75.079 465.298 50.1599 170.424 51.2032 -1104.78 GPRESSAVG: 2145900 648.669 77.1746 167.55 68.6533 459.938 54.4874 171.432 46.285 -1096.6 ENERGY: 2145900 6376.0658 12471.9608 5075.6893 258.0670 -113928.3148 1571.5396 0.9619 0.0000 35536.3103 -52637.7201 311.3470 -88174.0304 -52448.6176 311.4616 -12090.0917 239.9087 455461.1209 0.8306 4.0009 SMD 2146000 -17.5384 -4.51214 -15.399 0 0 -237.267 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2146000 -11945.8 -140.845 -82.1628 -140.845 -11939.9 -33.4711 -74.5168 -20.2091 -13169.3 GPRESSURE: 2146000 142.588 48.4672 -126.176 121.582 495.083 -20.3635 -132.676 67.7703 -1297.3 PRESSAVG: 2146000 642.982 105.054 135.702 105.054 532.888 17.5058 143.902 26.2475 -1155.53 GPRESSAVG: 2146000 640.201 95.115 132.083 117.125 539.056 12.0075 146.357 39.5461 -1162.81 TIMING: 2146000 CPU: 20341.5, 0.0229287/step Wall: 20341.5, 0.0229287/step, 32.5651 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2146000 6413.6175 12278.8131 4969.0237 223.1253 -113352.9596 1101.3596 1.1506 0.0000 35707.5872 -52658.2825 312.8477 -88365.8697 -52471.2504 311.1417 -12351.6865 -219.8780 455766.4037 6.7801 5.4813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2146000 WRITING COORDINATES TO DCD FILE AT STEP 2146000 WRITING COORDINATES TO RESTART FILE AT STEP 2146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2146000 FINISHED WRITING RESTART VELOCITIES SMD 2146100 -17.5403 -4.86926 -16.2391 0 -0 54.241 PRESSURE: 2146100 -11468.1 168.476 10.8268 168.476 -11727.4 -192.846 13.4313 -173.03 -12234.7 GPRESSURE: 2146100 995.461 140.962 13.2362 101.945 910.657 -247.816 10.2014 -156.64 -234.102 PRESSAVG: 2146100 678.387 120.168 63.6702 120.168 393.669 -30.9253 67.8478 -15.3822 -1047.24 GPRESSAVG: 2146100 685.525 127.941 59.6626 111.772 389.205 -32.1092 70.3045 -23.6795 -1062.22 ENERGY: 2146100 6359.7909 12338.6917 4955.7987 241.8087 -113805.0291 1556.8314 1.4270 0.0000 35676.3699 -52674.3108 312.5742 -88350.6807 -52485.5146 311.4991 -11810.0497 557.3387 455253.3164 8.2736 4.1683 SMD 2146200 -17.9049 -4.06508 -16.4578 0 -0 129.845 PRESSURE: 2146200 -11804.2 9.60821 -66.8513 9.60821 -11641.4 146.233 -52.391 152.428 -13126.4 GPRESSURE: 2146200 696.66 114.246 -94.7064 9.40932 559.252 183.728 -65.7733 92.2384 -1019.02 PRESSAVG: 2146200 617.589 84.2474 16.1207 84.2474 514.09 68.2315 19.4891 83.8093 -1061.5 GPRESSAVG: 2146200 609.423 86.7312 23.1896 79.2498 512.666 66.1762 20.3184 81.8334 -1053.19 ENERGY: 2146200 6432.0854 12353.7014 4971.2761 252.0181 -113697.2000 1597.9383 0.7596 0.0000 35478.7880 -52610.6331 310.8431 -88089.4211 -52424.3001 311.4417 -12190.6615 78.9647 457064.9433 23.3931 22.9676 SMD 2146300 -17.7314 -3.98292 -16.6618 0 -0 200.372 PRESSURE: 2146300 -12064.2 -29.7625 80.673 -29.7625 -11275 26.7983 85.8973 43.4113 -13228.3 GPRESSURE: 2146300 13.367 -127.176 -12.1677 -125.908 639.867 -61.7803 106.112 43.9762 -1355.43 PRESSAVG: 2146300 589.415 43.2806 4.83207 43.2806 531.285 24.8077 16.3472 38.0025 -1049.99 GPRESSAVG: 2146300 594.035 53.3001 -0.483532 46.7148 533.266 21.0731 15.0451 41.7273 -1050.55 ENERGY: 2146300 6463.3355 12366.7841 5029.9719 272.4023 -113382.4646 1186.3107 1.6689 0.0000 35486.6616 -52575.3297 310.9121 -88061.9913 -52396.5889 310.6771 -12189.1599 -234.0664 456965.3748 23.5698 25.5835 SMD 2146400 -18.0722 -5.02882 -16.6989 0 -0 212.93 PRESSURE: 2146400 -11711.4 338.245 -91.8807 338.245 -11569.3 117.936 -93.6837 130.798 -12926.5 GPRESSURE: 2146400 610.201 284.905 -149.845 282.071 599.146 -41.3694 -122.659 -82.5457 -879.071 PRESSAVG: 2146400 585.589 127.255 -5.0322 127.255 535.808 44.3413 13.0968 51.5267 -1124.97 GPRESSAVG: 2146400 582.647 116.241 -5.56822 130.141 541.008 50.3909 9.67593 54.1889 -1122.77 ENERGY: 2146400 6421.7067 12415.0693 4996.6692 243.9622 -113487.0560 1363.3201 0.9726 0.0000 35455.5823 -52589.7737 310.6398 -88045.3559 -52401.8394 310.9190 -12069.0517 110.0918 455665.3677 -1.1926 0.2961 SMD 2146500 -17.2664 -4.61555 -16.7186 0 -0 219.409 PRESSURE: 2146500 -12034.4 5.04355 -14.6805 5.04355 -11485.3 510.643 -17.0692 512.151 -12934.9 GPRESSURE: 2146500 604.627 30.8186 84.1683 18.2889 888.46 270.383 47.6104 5.97439 -1118.32 PRESSAVG: 2146500 605.834 99.2718 65.3722 99.2718 436.71 20.3954 63.4999 27.4271 -1050.31 GPRESSAVG: 2146500 613.142 101.231 60.0648 91.8998 432.908 18.769 73.024 17.4392 -1049.09 ENERGY: 2146500 6430.4984 12517.1100 4946.9400 247.1002 -113331.7142 1241.4295 0.5476 0.0000 35321.1065 -52626.9819 309.4616 -87948.0884 -52442.4671 311.9155 -12151.5293 124.9237 455073.4490 -2.5902 -1.0125 SMD 2146600 -17.4816 -3.99579 -16.3345 0 -0 85.625 PRESSURE: 2146600 -11580.7 -371.147 -382.947 -371.147 -11641.5 394.317 -380.595 404.282 -12658.8 GPRESSURE: 2146600 749.13 -239.064 -228.808 -158.854 746.645 369.809 -327.111 324.117 -662.813 PRESSAVG: 2146600 566.693 26.7749 -77.5389 26.7749 526.061 85.8332 -79.3688 92.1769 -1050.52 GPRESSAVG: 2146600 553.191 17.165 -57.834 40.1614 528.69 95.8852 -90.647 88.0604 -1049.89 ENERGY: 2146600 6327.5496 12370.5377 5047.6112 248.6739 -113637.9848 1312.6174 1.3027 0.0000 35666.7194 -52662.9730 312.4896 -88329.6924 -52474.8455 311.0329 -11960.3374 277.6540 455205.1621 14.0774 10.6639 SMD 2146700 -17.5343 -3.60034 -15.9476 0 0 -49.1111 PRESSURE: 2146700 -11487.2 100.991 -669.651 100.991 -11967.2 190.469 -652.091 200.749 -13343.1 GPRESSURE: 2146700 771.155 161.606 -545.431 95.0647 394.708 237.632 -341.547 195.75 -1256.87 PRESSAVG: 2146700 579.728 99.4615 -64.1842 99.4615 561.346 127.563 -51.1957 136.442 -1078.32 GPRESSAVG: 2146700 578.688 106.451 -74.1395 97.3124 557.398 117.692 -40.4833 156.846 -1071.56 ENERGY: 2146700 6362.3332 12380.1597 5043.5503 248.0401 -113573.3380 1188.4178 1.5877 0.0000 35701.5798 -52647.6695 312.7950 -88349.2493 -52453.1352 311.5607 -12265.8260 -30.3362 454983.2729 20.9181 21.5080 SMD 2146800 -17.6536 -3.73042 -15.8132 0 0 -96.1606 PRESSURE: 2146800 -11804.9 241.887 -30.3425 241.887 -11533.1 151.54 -12.2783 154.863 -13136.6 GPRESSURE: 2146800 628.62 131.474 188.518 376.716 550.253 239.139 287.087 309.245 -840.245 PRESSAVG: 2146800 600.019 96.8201 -115.979 96.8201 502.054 1.95426 -99.569 6.28893 -1106.58 GPRESSAVG: 2146800 609.744 89.902 -116.449 91.5033 495.38 5.2701 -101.152 -7.81126 -1104.39 ENERGY: 2146800 6344.7431 12453.5649 4977.7625 238.7360 -113563.2392 1334.2230 2.5717 0.0000 35475.4827 -52736.1553 310.8141 -88211.6380 -52551.4992 312.0008 -12158.2118 112.8760 455226.7907 -1.5014 0.2437 SMD 2146900 -17.6242 -3.99851 -16.1575 0 -0 23.1184 PRESSURE: 2146900 -11509.1 -127.69 118.582 -127.69 -12132.1 388.314 131.582 397.763 -13453.6 GPRESSURE: 2146900 849.359 -28.2658 -9.33661 -122.852 367.503 88.7021 84.657 305.414 -884.238 PRESSAVG: 2146900 532.174 -5.3173 -97.125 -5.3173 484.213 -45.7213 -75.2669 -38.297 -1047.63 GPRESSAVG: 2146900 530.938 10.9573 -98.0898 -5.89291 494.966 -54.3567 -82.4497 -16.9891 -1054.97 ENERGY: 2146900 6415.6766 12268.6820 5067.9409 235.4577 -113474.1000 1215.1907 3.0836 0.0000 35537.8466 -52730.2218 311.3605 -88268.0684 -52546.8976 311.0852 -12364.9778 110.8746 455689.3226 -10.4150 -9.6880 SMD 2147000 -17.9797 -4.36605 -16.3959 0 -0 105.581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2147000 -12139.4 174.722 -286.762 174.722 -11920.9 -174.894 -270.691 -173.347 -14043.9 GPRESSURE: 2147000 387.907 37.1065 -181.656 -1.99107 315.86 -172.324 -308.084 -142.644 -1734.02 PRESSAVG: 2147000 616.736 19.6117 -98.3086 19.6117 461.857 -23.5797 -87.2288 -16.7257 -1099 GPRESSAVG: 2147000 623.592 10.8194 -98.9522 24.975 450.609 -10.3513 -82.7254 -38.6343 -1106.22 TIMING: 2147000 CPU: 20364.5, 0.0229744/step Wall: 20364.5, 0.0229744/step, 32.6237 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2147000 6459.3881 12341.7795 5100.5843 244.0842 -113429.5431 1245.8728 2.8257 0.0000 35269.2808 -52765.7277 309.0075 -88035.0085 -52583.5903 310.7993 -12701.3611 -343.4185 455502.1144 -6.8015 -10.6732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2147000 WRITING COORDINATES TO DCD FILE AT STEP 2147000 WRITING COORDINATES TO RESTART FILE AT STEP 2147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2147000 FINISHED WRITING RESTART VELOCITIES SMD 2147100 -18.1133 -4.726 -17.0553 0 -0 334.312 PRESSURE: 2147100 -12185.1 151.094 -244.544 151.094 -11577 -211.091 -236.496 -208.621 -13461.2 GPRESSURE: 2147100 473.386 138.12 -160.38 -7.99445 587.54 -84.5396 -81.5124 -299.443 -1353.6 PRESSAVG: 2147100 549.004 19.763 58.8882 19.763 557.711 -76.3353 72.5823 -77.204 -1040.22 GPRESSAVG: 2147100 544.401 34.0997 52.7309 7.58713 561.67 -71.7716 64.9127 -75.8396 -1035.72 ENERGY: 2147100 6412.3463 12367.2653 5065.8262 235.0713 -113581.1151 1280.9757 2.2468 0.0000 35319.9193 -52897.4642 309.4512 -88217.3835 -52707.7373 310.6163 -12407.8007 -97.5564 455555.6944 22.1643 23.4504 SMD 2147200 -18.0586 -4.93123 -16.369 0 -0 95.5275 PRESSURE: 2147200 -11919.4 15.4878 -222.473 15.4878 -11615 224.878 -218.476 227.771 -13199.2 GPRESSURE: 2147200 514.797 88.1584 -187.401 39.031 269.874 232.816 -139.838 93.4477 -1141.72 PRESSAVG: 2147200 517.913 11.1167 -73.1325 11.1167 603.65 75.4787 -62.2648 77.2764 -1152.46 GPRESSAVG: 2147200 509.408 -7.63848 -72.0255 21.3428 603.203 73.1828 -48.0749 77.0457 -1156.92 ENERGY: 2147200 6551.0287 12313.1518 4985.2583 239.4682 -113438.8252 1260.1384 1.2578 0.0000 35224.8270 -52863.6950 308.6180 -88088.5219 -52674.3811 309.2667 -12244.5164 -119.0156 456047.7509 -10.3001 -14.7696 LDB: ============= START OF LOAD BALANCING ============== 20376.7 LDB: ============== END OF LOAD BALANCING =============== 20376.7 SMD 2147300 -17.6295 -4.52484 -15.6762 0 0 -145.487 PRESSURE: 2147300 -11815 -33.1045 -147.095 -33.1045 -11693 -8.23734 -134.925 -2.2379 -12778.8 GPRESSURE: 2147300 565.724 -122.542 -13.6048 -48.66 555.827 -275.018 9.98918 -46.8746 -751.332 PRESSAVG: 2147300 599.87 31.7855 -66.6585 31.7855 447.573 88.4404 -58.9049 92.7128 -1060.22 GPRESSAVG: 2147300 604.216 30.9729 -54.102 31.3454 449.646 76.386 -68.698 105.421 -1059.71 ENERGY: 2147300 6352.7577 12260.3116 4978.1976 245.9800 -113524.7643 1350.4713 0.9208 0.0000 35445.4047 -52890.7206 310.5506 -88336.1253 -52698.6890 309.7643 -12095.6199 123.4064 455983.7704 -4.2589 -1.9510 LDB: ============= START OF LOAD BALANCING ============== 20379 LDB: TIME 20379 LOAD: AVG 1.50595 MAX 1.53883 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22305 LDB: TIME 20379 LOAD: AVG 1.50595 MAX 1.53883 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22305 LDB: ============== END OF LOAD BALANCING =============== 20379 SMD 2147400 -17.8656 -4.0606 -15.7641 0 0 -115.313 PRESSURE: 2147400 -11669 3.23921 -91.4518 3.23921 -11222.4 236.308 -60.3666 231.013 -12473.4 GPRESSURE: 2147400 612.367 -247.294 46.922 -120.184 821.888 -36.702 -107.722 33.1344 -693.84 PRESSAVG: 2147400 495.22 -33.1137 -112.864 -33.1137 481.449 -24.2937 -96.8555 -22.0969 -1016.06 GPRESSAVG: 2147400 492.461 -32.1419 -120.476 -36.2369 485.506 -23.5687 -93.4378 -27.8336 -1019.95 ENERGY: 2147400 6346.4590 12331.7781 5018.4143 223.7853 -113645.4319 1453.0688 1.6422 0.0000 35333.3336 -52936.9506 309.5687 -88270.2842 -52742.8046 309.6764 -11788.2378 246.8048 454998.3281 -13.1290 -13.9931 SMD 2147500 -17.7506 -4.14079 -16.2497 0 -0 53.0369 PRESSURE: 2147500 -11312.8 -31.9385 -54.0107 -31.9385 -12371.6 125.779 -37.8992 124.883 -12845.1 GPRESSURE: 2147500 603.644 -95.94 65.5818 -208.947 223.42 -77.2113 -142.571 -82.7402 -905.213 PRESSAVG: 2147500 576.788 31.0238 -32.8152 31.0238 455.16 117.662 -11.3563 117.317 -954.941 GPRESSAVG: 2147500 572.853 23.3895 -29.882 38.1449 459.099 115.182 -19.164 121.283 -952.329 ENERGY: 2147500 6415.2171 12161.2531 4976.0862 261.8839 -113544.2886 1311.0090 2.0947 0.0000 35399.5165 -53017.2280 310.1485 -88416.7445 -52831.1152 310.2220 -12176.5156 -26.0498 455731.3326 25.6691 26.5411 SMD 2147600 -17.6728 -4.35879 -16.0178 0 0 -27.8672 PRESSURE: 2147600 -11193.4 -47.0556 -195.036 -47.0556 -11573.2 -220.528 -177.18 -216.71 -12919 GPRESSURE: 2147600 1091.68 -151.244 -158.069 -146.286 845.508 -214.439 -129.851 -257.77 -921.613 PRESSAVG: 2147600 509.149 -87.5474 -53.46 -87.5474 494.271 3.86299 -37.4322 4.05814 -965.358 GPRESSAVG: 2147600 509.08 -76.7039 -57.9898 -90.1787 489.687 11.8263 -27.7072 -11.8987 -958.633 ENERGY: 2147600 6398.5177 12349.8183 5002.1879 233.7471 -113642.8219 1299.4228 2.3807 0.0000 35351.9750 -53004.7724 309.7320 -88356.7474 -52818.3090 310.0152 -11895.1831 338.5235 454345.4131 12.6874 13.3782 SMD 2147700 -17.9978 -4.53672 -16.0694 0 0 -10.2753 PRESSURE: 2147700 -11482.6 111.577 140.418 111.577 -12172.6 127.153 158.971 130.614 -12738.3 GPRESSURE: 2147700 595.195 34.5075 60.1378 5.97545 175.287 45.8851 72.6829 -89.5031 -1043.98 PRESSAVG: 2147700 606.631 12.1962 -14.9037 12.1962 422.996 90.4637 7.08924 95.2335 -987.887 GPRESSAVG: 2147700 605.307 15.2625 -12.6937 6.60161 422.856 81.848 9.47919 114.755 -991.262 ENERGY: 2147700 6367.6501 12319.0110 4984.1615 229.6152 -113416.5658 1096.5028 1.3823 0.0000 35465.4419 -52952.8009 310.7261 -88418.2429 -52762.6270 310.4998 -12131.1777 -91.1646 455276.9694 13.9134 12.3002 SMD 2147800 -17.7625 -4.98095 -15.7516 0 0 -121.026 PRESSURE: 2147800 -11352.8 193.684 87.1497 193.684 -11839.2 -271.484 100.764 -268.231 -13231.8 GPRESSURE: 2147800 726.977 178.687 37.5756 150.888 710.489 -263.608 179.078 -231.538 -1267.38 PRESSAVG: 2147800 605.309 2.73286 74.5716 2.73286 484.029 -6.77637 86.4211 -2.48475 -1091.47 GPRESSAVG: 2147800 611.069 0.994579 75.2894 0.549829 483.738 -3.27472 73.7893 -4.95371 -1086.44 ENERGY: 2147800 6430.0624 12271.8029 5029.2105 228.6838 -113436.6394 1271.2005 1.1105 0.0000 35284.0690 -52920.4998 309.1371 -88204.5688 -52729.8108 310.1816 -12141.2620 56.6943 455017.0273 -0.7121 2.7877 SMD 2147900 -17.446 -5.45681 -16.2854 0 -0 64.0581 PRESSURE: 2147900 -11623.9 444.767 274.228 444.767 -12164.9 73.0176 280.455 81.1248 -13366.2 GPRESSURE: 2147900 689.814 109.449 309.311 294.547 468.538 110.551 255.413 129.722 -1435.18 PRESSAVG: 2147900 625.982 -64.7931 118.574 -64.7931 464.15 99.75 128.256 103.633 -1085.3 GPRESSAVG: 2147900 629.61 -71.0025 124.38 -59.3914 460.537 100.527 134.126 109.88 -1082.39 ENERGY: 2147900 6451.4119 12422.9726 5033.4054 249.1516 -113229.0414 880.5599 1.4326 0.0000 35256.0466 -52934.0607 308.8916 -88190.1073 -52746.8800 309.9477 -12385.0404 -92.2743 455248.3078 1.6101 2.5873 SMD 2148000 -17.0435 -5.17544 -16.305 0 -0 70.5355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2148000 -11669.7 169.795 123.459 169.795 -11598.1 -60.419 138.396 -62.8148 -13329.5 GPRESSURE: 2148000 381.319 137.511 331.435 240.792 614.647 42.0121 93.2919 1.62235 -1388.72 PRESSAVG: 2148000 576.88 12.1433 15.8695 12.1433 601.353 34.9883 27.9425 39.3197 -1145.7 GPRESSAVG: 2148000 576.762 17.4596 16.519 12.7237 597.39 39.8863 27.4614 25.7237 -1147.69 TIMING: 2148000 CPU: 20387.4, 0.022893/step Wall: 20387.4, 0.022893/step, 32.5018 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2148000 6380.5524 12446.7948 5013.9582 234.8781 -113405.1998 1144.9268 2.2986 0.0000 35258.1455 -52923.6453 308.9099 -88181.7908 -52733.0124 309.8127 -12199.1017 -130.9177 455556.0824 10.8425 8.8192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2148000 WRITING COORDINATES TO DCD FILE AT STEP 2148000 WRITING COORDINATES TO RESTART FILE AT STEP 2148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2148000 FINISHED WRITING RESTART VELOCITIES SMD 2148100 -17.3448 -4.5966 -16.2906 0 -0 65.1819 PRESSURE: 2148100 -11405.2 -23.8151 195.812 -23.8151 -11455.1 77.8313 207.65 66.802 -13334.6 GPRESSURE: 2148100 699.924 45.4305 85.9012 102.704 889.28 -36.7341 13.6704 78.3616 -1253.92 PRESSAVG: 2148100 606.696 2.12626 36.5195 2.12626 512.441 29.2407 51.6189 22.4256 -1233.7 GPRESSAVG: 2148100 603.696 3.16081 28.5573 1.10729 515.612 19.9857 50.7668 29.1402 -1219.51 ENERGY: 2148100 6412.1900 12293.9086 5005.4075 232.4144 -113501.8890 1211.8458 1.4699 0.0000 35358.6252 -52986.0275 309.7903 -88344.6527 -52801.1753 309.0681 -12064.9938 111.7619 454815.8324 -38.1871 -33.4023 SMD 2148200 -17.3203 -4.61708 -16.0419 0 0 -21.5611 PRESSURE: 2148200 -12111.5 -122.313 -198.355 -122.313 -11939 76.7624 -186.067 65.7582 -14385.9 GPRESSURE: 2148200 380.725 -89.0826 -292.027 -300.986 521.664 -0.158898 -312.417 145.364 -1658.13 PRESSAVG: 2148200 580.237 -85.0996 -39.5094 -85.0996 662.89 91.1754 -29.4955 78.768 -1260.55 GPRESSAVG: 2148200 586.737 -80.0847 -28.4671 -86.1302 664.393 95.4298 -23.3498 67.1972 -1273.11 ENERGY: 2148200 6401.7212 12364.9902 5010.6614 263.7871 -113399.0364 1189.2682 1.6026 0.0000 35140.7882 -53026.2175 307.8817 -88167.0057 -52834.7560 309.5544 -12812.1279 -251.9135 455091.9080 -5.8089 -7.3256 SMD 2148300 -17.7261 -4.8263 -15.8388 0 0 -92.4735 PRESSURE: 2148300 -11713.2 -244.727 -24.8305 -244.727 -11765.6 203.643 -11.3172 194.674 -13662.7 GPRESSURE: 2148300 646.327 -221.727 -180.698 -251.298 352.137 179.867 -21.8667 -30.4509 -1232.86 PRESSAVG: 2148300 681.42 -56.5951 158.124 -56.5951 649.55 -22.4541 171.736 -32.8899 -1300.16 GPRESSAVG: 2148300 674.852 -56.211 146.738 -59.112 642.201 -20.0968 176.243 -26.0106 -1302.93 ENERGY: 2148300 6420.1041 12294.0780 5020.4375 253.1627 -113287.0805 1200.7285 1.6584 0.0000 35139.8678 -52957.0435 307.8737 -88096.9113 -52765.2272 309.0591 -12380.5027 -78.1334 455945.2045 10.2697 4.7081 SMD 2148400 -17.8186 -5.17105 -16.0633 0 0 -14.8511 PRESSURE: 2148400 -11643.1 84.706 -79.8412 84.706 -10767.8 359.717 -71.4034 352.659 -12920.3 GPRESSURE: 2148400 807.177 123.735 2.74238 -113.788 959.71 187.076 -23.3564 220.621 -624.521 PRESSAVG: 2148400 565.031 8.46644 133.55 8.46644 582.031 64.4806 142.759 55.5393 -1080.4 GPRESSAVG: 2148400 562.509 -6.47705 126.655 22.6302 578.831 57.1689 142.549 56.6027 -1083.25 ENERGY: 2148400 6322.0400 12321.1449 5000.8468 244.3521 -113505.6647 1262.9984 0.7601 0.0000 35445.9976 -52907.5246 310.5558 -88353.5222 -52720.8045 309.2426 -11777.0534 380.7884 454990.9046 22.2197 19.3646 SMD 2148500 -17.4734 -4.8315 -16.0634 0 0 -15.1352 PRESSURE: 2148500 -11879.2 -316.57 338.679 -316.57 -11712 -44.7388 349.219 -48.7816 -13539.3 GPRESSURE: 2148500 576.245 -120.51 230.565 -168.593 711.418 -215.002 85.9476 -186.093 -1362.09 PRESSAVG: 2148500 618.129 -83.4152 122.661 -83.4152 544.206 -81.5875 131.264 -87.2551 -1177.79 GPRESSAVG: 2148500 615.201 -75.4681 139.226 -83.482 550.208 -70.9368 120.484 -95.3925 -1175.27 ENERGY: 2148500 6483.2160 12339.8350 4991.9676 267.0245 -113591.7018 1220.4597 1.1055 0.0000 35388.7838 -52899.3098 310.0545 -88288.0936 -52710.0965 310.1046 -12376.8360 -24.8102 454917.5684 -5.1532 -3.2860 SMD 2148600 -17.3617 -4.54741 -16.1671 0 -0 20.5432 PRESSURE: 2148600 -11328.2 -71.1563 102.615 -71.1563 -10926.6 122.044 110.797 109.892 -13322.4 GPRESSURE: 2148600 921.62 -99.1849 -79.8486 -49.1092 1025.71 -51.8539 2.49187 168.9 -998.282 PRESSAVG: 2148600 527.761 -88.3124 104.357 -88.3124 651.965 58.224 115.334 47.8153 -1137.25 GPRESSAVG: 2148600 532.036 -83.1228 92.7643 -100.208 652.075 55.4041 121.564 54.514 -1140.25 ENERGY: 2148600 6374.9951 12165.9693 4989.4172 232.6515 -113392.6138 1233.0829 1.3431 0.0000 35552.4769 -52842.6779 311.4887 -88395.1547 -52656.1116 310.2673 -11859.0473 316.3489 454473.3273 14.1604 14.6202 SMD 2148700 -17.414 -4.50885 -16.2233 0 -0 39.708 PRESSURE: 2148700 -11849.4 -336.679 -28.1365 -336.679 -11496.2 -271.164 -18.0027 -286.191 -13520.5 GPRESSURE: 2148700 199.647 -122.874 10.9052 -133.927 147.899 -62.9114 -80.5455 -135.7 -1641.96 PRESSAVG: 2148700 553.698 -84.5426 -120.851 -84.5426 669.062 32.8073 -111.275 19.8545 -1197.4 GPRESSAVG: 2148700 556.63 -95.5669 -107.655 -82.4839 670.802 36.6089 -119.168 16.7234 -1195.46 ENERGY: 2148700 6402.1188 12411.4390 4993.1741 256.9847 -113152.3019 1039.7265 1.9755 0.0000 35387.0087 -52659.8745 310.0390 -88046.8832 -52469.1932 310.5108 -12288.7030 -431.4715 455349.2955 8.4544 10.6577 SMD 2148800 -17.5851 -4.31026 -16.1898 0 -0 27.7145 PRESSURE: 2148800 -11439.2 146.238 -482.195 146.238 -11222 195.258 -473.258 187.091 -12648.8 GPRESSURE: 2148800 623.129 388.816 -301.55 216.89 913.158 285.666 -337.118 97.1057 -840.929 PRESSAVG: 2148800 600.986 -14.023 -54.3563 -14.023 541.06 49.7067 -42.9925 37.4662 -1237.36 GPRESSAVG: 2148800 596.67 1.20407 -52.7021 -23.4945 548.118 44.879 -41.8067 47.1784 -1234.56 ENERGY: 2148800 6414.8942 12328.9064 5072.7615 263.5197 -113453.6284 1272.0679 1.2702 0.0000 35402.1784 -52698.0301 310.1719 -88100.2085 -52511.9837 311.4402 -11769.9955 231.7860 454961.4982 -31.7725 -29.9226 SMD 2148900 -17.6926 -4.31002 -16.3081 0 -0 68.4823 PRESSURE: 2148900 -11552.4 -77.9905 55.5877 -77.9905 -11451.8 -238.131 65.0739 -245.115 -13385.7 GPRESSURE: 2148900 727.497 -119.983 55.8616 -7.28575 990.898 -137.695 42.5845 -224.268 -945.591 PRESSAVG: 2148900 610.866 82.5291 -67.8056 82.5291 643.471 -67.3136 -49.2128 -77.8378 -1276.47 GPRESSAVG: 2148900 613.143 73.2918 -73.247 91.7061 645.853 -61.8933 -45.9795 -78.2405 -1279.54 ENERGY: 2148900 6563.4048 12359.9885 5007.2320 256.1694 -113513.1872 1283.7801 1.5522 0.0000 35340.6492 -52700.4110 309.6328 -88041.0602 -52519.8519 311.3111 -12129.9668 257.6014 455326.9200 -7.3788 -6.8491 SMD 2149000 -17.8754 -4.72353 -16.2206 0 -0 37.7214 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2149000 -12419.7 -183.786 -262.06 -183.786 -11839.2 166.333 -253.046 167.293 -14277.3 GPRESSURE: 2149000 123.229 -68.5137 -150.338 -123.545 473.099 105.088 -313.786 154.705 -1832.86 PRESSAVG: 2149000 625.531 29.6275 10.3845 29.6275 623.815 -4.0923 22.6819 -8.17204 -1225.12 GPRESSAVG: 2149000 626.694 33.539 5.84846 24.4743 614.047 -9.83493 24.9874 -11.3052 -1220.52 TIMING: 2149000 CPU: 20410.3, 0.0228837/step Wall: 20410.3, 0.0228837/step, 32.4822 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2149000 6577.8117 12478.4739 5048.0685 242.3946 -113744.4388 1370.5953 0.7478 0.0000 35331.6510 -52694.6960 309.5540 -88026.3470 -52518.1301 310.7574 -12845.3856 -412.1776 456325.2731 8.0748 6.7392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2149000 WRITING COORDINATES TO DCD FILE AT STEP 2149000 WRITING COORDINATES TO RESTART FILE AT STEP 2149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2149000 FINISHED WRITING RESTART VELOCITIES SMD 2149100 -17.8739 -5.17844 -15.9941 0 0 -41.2917 PRESSURE: 2149100 -11883 -212.222 -194.502 -212.222 -11523.4 -187.787 -183.565 -180.195 -13313.9 GPRESSURE: 2149100 479.264 -27.0933 -160.468 -128.87 1082.3 -126.367 -42.1383 5.40054 -1144.02 PRESSAVG: 2149100 630.739 -17.8142 -87.4938 -17.8142 526.97 3.77346 -76.3298 9.54798 -1121.02 GPRESSAVG: 2149100 625.187 -34.0773 -89.472 -4.62254 527.635 2.63333 -77.952 10.6146 -1112.4 ENERGY: 2149100 6470.9133 12477.8145 5020.3594 237.1486 -113656.1494 1303.8199 1.0161 0.0000 35380.0133 -52765.0644 309.9777 -88145.0777 -52586.9212 312.0184 -12240.1020 139.1792 455587.0747 12.2280 13.4735 SMD 2149200 -18.1287 -5.6429 -15.9595 0 0 -53.6772 PRESSURE: 2149200 -11370 11.7623 -22.6863 11.7623 -11392.2 -266.251 -11.0968 -266.605 -13101.4 GPRESSURE: 2149200 645.824 145.793 6.3504 38.3893 902.06 -169.273 91.4615 -204.251 -1065.9 PRESSAVG: 2149200 541.088 45.6534 -41.9845 45.6534 501.783 -15.5333 -30.2769 -11.3549 -1135.41 GPRESSAVG: 2149200 540.973 48.6995 -30.2608 31.2484 500.248 -3.66996 -32.4369 -11.779 -1148.85 ENERGY: 2149200 6349.7457 12316.7895 5024.2949 248.0460 -113446.0614 1214.9331 0.6951 0.0000 35535.9677 -52755.5895 311.3440 -88291.5572 -52566.1879 310.9016 -11954.5715 160.6618 455455.2504 -30.8462 -35.8776 SMD 2149300 -17.8252 -5.80424 -15.8735 0 0 -83.886 PRESSURE: 2149300 -11342.4 -138.033 -165.462 -138.033 -11491.1 -149.828 -153.017 -150.793 -13058.4 GPRESSURE: 2149300 580.877 -253.502 185.739 28.4764 587.67 -292.163 -11.5032 -43.4694 -1047.79 PRESSAVG: 2149300 600.167 -13.9123 -22.784 -13.9123 561.905 -50.1339 -11.0979 -50.0649 -1210.46 GPRESSAVG: 2149300 601.762 -8.70733 -27.5511 -18.1554 555.138 -61.4829 -6.47264 -51.7441 -1204.94 ENERGY: 2149300 6506.4279 12397.5605 5000.7086 243.8860 -113306.7764 975.7098 1.6486 0.0000 35491.0448 -52689.7903 310.9505 -88180.8351 -52507.8717 311.0871 -11963.9841 40.2514 455605.7717 -16.1303 -16.0124 SMD 2149400 -17.5374 -5.87394 -15.5062 0 0 -211.828 PRESSURE: 2149400 -11565.5 128.132 -304.576 128.132 -11782.9 473.089 -288.548 463.264 -13110.1 GPRESSURE: 2149400 525.848 133.635 79.02 129.493 641.13 127.152 -46.5654 212.011 -852.871 PRESSAVG: 2149400 681.275 66.643 -82.7305 66.643 492.185 -24.7787 -68.2547 -31.2385 -1116.44 GPRESSAVG: 2149400 684.094 65.0226 -85.6149 68.2145 507.658 -32.2776 -77.1804 -32.1983 -1118.87 ENERGY: 2149400 6378.1206 12409.3225 5016.0265 247.8056 -113356.5540 1170.5337 2.0717 0.0000 35544.3569 -52588.3165 311.4175 -88132.6734 -52394.3154 311.1948 -12152.8307 104.7021 454007.8006 19.0075 24.2951 SMD 2149500 -17.9783 -5.31393 -15.2865 0 0 -288.5 PRESSURE: 2149500 -11993.9 -6.02405 -258.427 -6.02405 -11253.6 248.948 -236.745 242.42 -13696.6 GPRESSURE: 2149500 500.091 -76.6201 24.0952 90.2699 659.654 128.83 -92.7976 -27.613 -1360.77 PRESSAVG: 2149500 583.457 63.3573 -159.763 63.3573 419.219 -33.4299 -142.066 -38.1011 -1117.54 GPRESSAVG: 2149500 588.303 68.0993 -162.459 63.6313 412.254 -27.7483 -130.33 -44.1697 -1109.43 ENERGY: 2149500 6568.5305 12400.1754 5015.9550 242.0303 -113287.5176 1092.2926 1.1619 0.0000 35415.4612 -52551.9107 310.2882 -87967.3719 -52372.2201 311.4808 -12314.6913 -67.0091 454251.8124 -38.2890 -36.2901 SMD 2149600 -17.6888 -4.67393 -15.8525 0 0 -92.2481 PRESSURE: 2149600 -11867.3 -65.536 -269.935 -65.536 -11479.6 139.091 -253.607 141.41 -13474 GPRESSURE: 2149600 496.843 -135.36 -94.3062 20.0789 513.648 90.1387 -156.761 84.0382 -1324.02 PRESSAVG: 2149600 629.644 -28.1703 -8.07177 -28.1703 581.053 31.7753 12.6971 28.2398 -1209.4 GPRESSAVG: 2149600 622.913 -23.5862 -11.905 -22.5144 575.327 42.0248 7.75409 31.2036 -1214.85 ENERGY: 2149600 6436.3091 12332.2992 5005.5893 253.9869 -113106.8440 994.4131 1.3421 0.0000 35484.6317 -52598.2727 310.8943 -88082.9044 -52409.0289 311.1082 -12273.6445 -104.5094 455977.8911 0.4328 -5.5377 SMD 2149700 -17.6914 -4.58511 -16.3909 0 -0 94.4543 PRESSURE: 2149700 -11119.3 75.6735 -20.3705 75.6735 -10889 -155.274 -9.49654 -150.933 -13135.1 GPRESSURE: 2149700 1265.4 148.668 -9.27681 203.144 1116.15 -70.9426 -57.5697 -0.316235 -921.902 PRESSAVG: 2149700 599.484 10.9829 14.8973 10.9829 574.083 -91.331 28.8475 -89.4943 -1200.78 GPRESSAVG: 2149700 599.802 10.0431 26.6193 6.32882 580.992 -94.1698 20.0614 -85.5228 -1200.83 ENERGY: 2149700 6390.9671 12307.1445 5014.1929 271.6998 -113325.2168 1273.6372 1.0732 0.0000 35473.9442 -52592.5580 310.8006 -88066.5022 -52409.0664 311.7866 -11714.4767 486.5496 455240.2577 -9.0712 -6.6801 SMD 2149800 -17.4885 -4.48914 -16.4153 0 -0 102.574 PRESSURE: 2149800 -11190.8 -37.0966 106.07 -37.0966 -11506.1 -285.688 114.836 -283.039 -13496.7 GPRESSURE: 2149800 718.888 141 180.812 36.3352 502.285 -160.291 201.896 -271.529 -1330.85 PRESSAVG: 2149800 606.069 119.227 -132.303 119.227 515.832 14.9076 -123.193 20.5468 -1103.63 GPRESSAVG: 2149800 610.059 117.502 -141.825 128.027 512.583 8.44926 -105.526 22.0244 -1100.55 ENERGY: 2149800 6460.7478 12424.1008 5015.7366 240.9341 -113202.2658 1143.4334 1.4609 0.0000 35279.8907 -52635.9615 309.1005 -87915.8522 -52450.0341 310.8185 -12064.5318 -36.5601 456104.5619 6.0905 7.3640 SMD 2149900 -17.6759 -5.0423 -16.445 0 -0 112.559 PRESSURE: 2149900 -11606.6 -3.21747 -119.903 -3.21747 -11162.9 60.2302 -104.291 77.3814 -12991.1 GPRESSURE: 2149900 681.532 -151.112 17.1376 16.6155 906.511 -169.011 51.1444 52.4808 -1037.81 PRESSAVG: 2149900 687.244 64.6412 -4.74026 64.6412 429.235 -12.2055 8.96873 -2.04213 -1104.58 GPRESSAVG: 2149900 689.428 65.3102 8.65198 65.9383 434.894 -16.471 -0.677995 -6.20456 -1105.42 ENERGY: 2149900 6434.4911 12313.2299 4962.7998 243.9449 -113391.3814 1361.1478 3.0932 0.0000 35363.6332 -52709.0416 309.8342 -88072.6748 -52519.8771 311.0702 -11920.2102 183.4101 455638.2424 3.9672 6.3022 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2150000 -17.3284 -5.24447 -16.4999 0 -0 131.268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2150000 -11582 174.938 -122.939 174.938 -11485.4 138.946 -111.22 142.39 -13208.6 GPRESSURE: 2150000 885.344 70.0026 13.5324 55.9496 659.005 74.9162 73.4094 -27.7267 -945.419 PRESSAVG: 2150000 635.672 98.4394 55.5191 98.4394 506.248 63.1614 67.3136 72.1954 -1069.81 GPRESSAVG: 2150000 637.794 98.0486 50.2149 94.6294 500.259 60.2052 66.4127 79.4083 -1072.96 TIMING: 2150000 CPU: 20433.2, 0.0229315/step Wall: 20433.2, 0.0229315/step, 32.5436 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2150000 6345.6836 12402.6835 4976.2361 249.0114 -113284.8365 1231.9546 2.4979 0.0000 35310.1901 -52766.5792 309.3659 -88076.7693 -52576.1592 310.1976 -12092.0191 199.6435 455092.0574 24.0354 21.6973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2150000 WRITING COORDINATES TO DCD FILE AT STEP 2150000 WRITING COORDINATES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART VELOCITIES SMD 2150100 -17.6433 -5.01447 -16.1869 0 -0 22.2086 PRESSURE: 2150100 -11762.6 411.967 -112.611 411.967 -11903 184.463 -100.145 187.259 -13514.2 GPRESSURE: 2150100 484.85 295.009 81.3569 338.928 231.205 70.9233 258.243 101.102 -1299.53 PRESSAVG: 2150100 704.159 104.809 -62.5634 104.809 534.17 57.2615 -50.4252 57.4434 -1250.01 GPRESSAVG: 2150100 694.487 108.077 -71.0552 103.933 529.463 68.6162 -48.3147 50.2328 -1246.1 ENERGY: 2150100 6475.2271 12332.3691 4952.9504 235.1055 -113434.1508 1167.5519 2.1685 0.0000 35589.3482 -52679.4300 311.8117 -88268.7781 -52495.3799 310.8614 -12393.2426 -194.4909 454572.4214 -3.8929 -7.3821 SMD 2150200 -17.4552 -4.60149 -15.9017 0 0 -77.2346 PRESSURE: 2150200 -11902.5 31.3998 -254.431 31.3998 -11645.2 69.7068 -233.645 77.1895 -13482.7 GPRESSURE: 2150200 220.497 35.6044 -47.3446 212.726 526.516 16.4856 -55.445 119.773 -1208.39 PRESSAVG: 2150200 666.198 165.466 4.98214 165.466 442.34 -10.6658 20.9982 -3.86377 -1123.13 GPRESSAVG: 2150200 665.93 158.548 10.1435 174.094 455.555 -21.156 22.5418 -3.76375 -1131.99 ENERGY: 2150200 6422.2766 12396.5787 4976.1246 264.8803 -113483.5163 1094.5644 2.9305 0.0000 35722.9474 -52603.2139 312.9822 -88326.1613 -52409.3923 311.9250 -12343.4461 -153.7930 454818.3974 -4.8639 -3.5027 SMD 2150300 -17.3815 -4.55534 -16.1245 0 0 -0.172834 PRESSURE: 2150300 -11587.8 -287.948 268.452 -287.948 -11625.2 -201.329 283.882 -195.71 -14128.8 GPRESSURE: 2150300 513.382 -116.344 217.635 49.1644 640.591 -59.2136 156.836 -48.187 -1617.67 PRESSAVG: 2150300 626.319 160.558 -89.3449 160.558 616.627 -29.8743 -68.8442 -21.286 -1211.46 GPRESSAVG: 2150300 633.379 168.399 -75.4265 160.304 610.745 -25.3323 -73.1347 -10.7066 -1205.59 ENERGY: 2150300 6453.9578 12321.0407 5005.2243 232.9198 -113259.9480 1121.0385 3.7330 0.0000 35579.7236 -52542.3103 311.7274 -88122.0339 -52348.4782 311.7645 -12447.2706 -154.5667 454876.2785 10.4938 12.8445 SMD 2150400 -17.8038 -4.62972 -16.175 0 -0 17.0128 PRESSURE: 2150400 -10630 -4.56192 309.895 -4.56192 -11715.4 93.1697 340.208 90.5723 -13038.3 GPRESSURE: 2150400 1315.62 171.212 224.294 254.119 656.041 17.0025 54.4078 91.5335 -860.972 PRESSAVG: 2150400 758.204 70.9549 6.71665 70.9549 575.288 7.42195 23.1426 11.0012 -1351.71 GPRESSAVG: 2150400 754.89 68.7914 3.29761 65.9049 575.886 18.7561 29.9356 -5.85836 -1351.96 ENERGY: 2150400 6508.5919 12398.1934 5013.3523 249.2210 -113257.2909 1177.3702 3.3812 0.0000 35329.4110 -52577.7700 309.5343 -87907.1810 -52391.1853 311.7435 -11794.5723 370.2304 455059.6421 -6.0737 -7.0621 SMD 2150500 -17.8737 -4.98692 -16.364 0 -0 82.3231 PRESSURE: 2150500 -11243 64.9403 -3.97228 64.9403 -11647 298.379 9.23707 301.436 -13008.7 GPRESSURE: 2150500 1037.27 -51.1417 -96.4816 -76.0224 729.109 131.988 -345.392 297.31 -739.949 PRESSAVG: 2150500 752.118 83.8646 -2.2624 83.8646 541.184 -38.2817 20.2303 -38.3594 -1329.25 GPRESSAVG: 2150500 758.113 77.6975 -13.0289 77.2413 540.451 -44.5721 12.3023 -27.2835 -1329.74 ENERGY: 2150500 6480.3664 12342.6660 5017.2211 238.7313 -113479.2906 1297.6748 2.1226 0.0000 35464.0940 -52636.4144 310.7143 -88100.5083 -52453.4381 310.7899 -11966.2283 342.1433 454524.6879 -11.9840 -10.3921 SMD 2150600 -17.2654 -5.42709 -16.4725 0 -0 119.684 PRESSURE: 2150600 -12000.3 36.426 -195.981 36.426 -12197.2 252.366 -184.767 265.116 -13732.2 GPRESSURE: 2150600 426.776 54.2988 -100.831 150.484 195.644 211.884 -139.624 270.217 -1364.31 PRESSAVG: 2150600 721.009 62.7025 -27.4603 62.7025 528.462 33.1043 -14.7429 38.6802 -1216.67 GPRESSAVG: 2150600 723.313 72.635 -31.5951 66.1143 528.425 27.6591 -14.538 31.2968 -1223.41 ENERGY: 2150600 6490.0030 12356.1129 4991.9937 259.4722 -113679.1244 1262.5914 2.8361 0.0000 35597.8746 -52718.2404 311.8864 -88316.1151 -52529.4503 311.0235 -12643.2484 -247.2972 455065.9844 10.9324 9.4433 SMD 2150700 -17.0288 -5.62615 -16.4074 0 -0 96.7292 PRESSURE: 2150700 -11958 232.312 -265.569 232.312 -11227.3 -161.739 -252.764 -138.756 -13769.9 GPRESSURE: 2150700 376.395 -3.37199 -49.7303 66.5355 1012.96 78.6929 -29.8971 70.3816 -1327.3 PRESSAVG: 2150700 722.524 156.108 -60.6951 156.108 582.949 -18.1976 -48.5658 0.193956 -1365.72 GPRESSAVG: 2150700 718.439 156.654 -48.7177 159.627 580.477 -18.8165 -45.2195 13.0994 -1360.69 ENERGY: 2150700 6312.1139 12473.2550 5004.8446 254.3058 -113838.7562 1423.9794 2.8902 0.0000 35637.5530 -52729.8143 312.2341 -88367.3673 -52537.5642 312.1040 -12318.3936 20.6849 454417.7636 -20.0822 -20.5896 SMD 2150800 -17.2575 -5.8366 -16.2069 0 -0 26.6985 PRESSURE: 2150800 -11879.8 351.461 -279.897 351.461 -11670.9 -341.051 -260.537 -316.205 -13624.6 GPRESSURE: 2150800 706.068 241.331 -8.8561 268.948 725.497 -175.095 -92.4673 -308.935 -1231.29 PRESSAVG: 2150800 650.993 175.736 -65.6512 175.736 618.119 9.91089 -50.6315 35.0506 -1268.5 GPRESSAVG: 2150800 648.862 177.525 -68.1817 170.213 611.607 12.1348 -47.6182 25.5173 -1268.64 ENERGY: 2150800 6431.1767 12341.9380 5003.0659 262.9334 -113872.8111 1452.7495 3.9005 0.0000 35744.3709 -52632.6762 313.1699 -88377.0471 -52443.7943 312.9222 -12391.7715 66.7597 454053.8502 0.2033 -2.7245 SMD 2150900 -17.0988 -5.6695 -16.2424 0 -0 38.7088 PRESSURE: 2150900 -12191.8 -21.8216 -381.354 -21.8216 -11187.9 -52.6862 -365.769 -26.095 -13490.3 GPRESSURE: 2150900 435.222 0.699385 -196.425 44.7024 855.629 29.8744 -270.044 28.8427 -1220.22 PRESSAVG: 2150900 642.484 146.767 -150.079 146.767 470.552 -53.177 -130.958 -28.4507 -1152.57 GPRESSAVG: 2150900 638.621 148.997 -147.865 141.049 475.922 -38.8825 -136.003 -27.138 -1152.49 ENERGY: 2150900 6471.2504 12404.9864 4990.5308 248.8703 -113332.4851 1050.7310 3.1691 0.0000 35534.1592 -52628.7880 311.3282 -88162.9471 -52443.9925 312.5248 -12289.9721 23.5435 455528.9784 -13.1771 -12.6501 SMD 2151000 -17.3697 -5.73195 -16.3722 0 -0 83.4278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2151000 -11816.4 203.37 -35.7441 203.37 -11397.2 -291.184 -22.1541 -278.506 -13069.1 GPRESSURE: 2151000 436.801 198.258 -20.3541 -43.0719 541.1 -138.502 174.488 -189.838 -1069.59 PRESSAVG: 2151000 643.776 28.2357 -80.6 28.2357 596.852 -97.4002 -66.3929 -76.4679 -1211.01 GPRESSAVG: 2151000 638.457 19.3385 -85.8959 36.9636 596.631 -114.312 -59.7677 -74.2226 -1211.71 TIMING: 2151000 CPU: 20456.1, 0.0229264/step Wall: 20456.1, 0.0229264/step, 32.5301 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2151000 6385.4843 12457.2991 5044.2421 260.0137 -113521.2954 1269.6235 2.1078 0.0000 35388.5562 -52713.9689 310.0525 -88102.5251 -52530.6522 311.6235 -12094.2325 -30.5627 454527.1566 9.8711 7.7920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2151000 WRITING COORDINATES TO DCD FILE AT STEP 2151000 WRITING COORDINATES TO RESTART FILE AT STEP 2151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2151000 FINISHED WRITING RESTART VELOCITIES SMD 2151100 -17.3524 -5.64484 -16.2229 0 -0 31.2363 PRESSURE: 2151100 -11705.3 -80.9026 -169.082 -80.9026 -11086.6 16.9711 -158.009 19.7698 -12162.6 GPRESSURE: 2151100 822.884 120.029 -197.499 33.8579 1019.97 -38.5418 -202.055 20.8136 -251.703 PRESSAVG: 2151100 581.239 40.2493 -104.248 40.2493 531.083 -56.9314 -90.6954 -49.7321 -1132.15 GPRESSAVG: 2151100 591.294 37.2845 -96.6486 45.104 537.275 -45.4513 -101.486 -50.7082 -1133.8 ENERGY: 2151100 6351.1895 12480.3003 5008.2036 242.9798 -113781.4030 1483.7723 1.4980 0.0000 35462.8974 -52750.5620 310.7039 -88213.4594 -52561.5250 311.5597 -11651.4721 530.3830 454106.0222 -6.6078 -1.7452 SMD 2151200 -17.4016 -5.43883 -16.1472 0 -0 4.59855 PRESSURE: 2151200 -11697.3 -46.7065 -200.095 -46.7065 -11001.8 -257.242 -190.715 -246.205 -13075.5 GPRESSURE: 2151200 686.741 -238.198 -297.84 -60.5141 918.228 -126.379 -69.9783 -114.881 -1089.4 PRESSAVG: 2151200 580.481 -26.7527 -27.9799 -26.7527 649.281 33.7346 -15.7009 40.8475 -1194.39 GPRESSAVG: 2151200 581.219 -18.483 -39.1306 -26.966 647.353 28.1331 -1.31023 40.9158 -1192.24 ENERGY: 2151200 6449.6008 12433.6621 4986.9533 262.9806 -113681.5584 1328.5671 2.4980 0.0000 35417.0190 -52800.2775 310.3019 -88217.2965 -52614.9427 311.2204 -11924.8750 171.8573 453317.7871 11.7917 12.1094 LDB: ============= START OF LOAD BALANCING ============== 20468.3 LDB: ============== END OF LOAD BALANCING =============== 20468.3 SMD 2151300 -17.6517 -5.81161 -16.0849 0 0 -17.4031 PRESSURE: 2151300 -11619.3 -136.449 46.9315 -136.449 -11633.5 -31.9319 58.4139 -25.2593 -13447.1 GPRESSURE: 2151300 511.723 13.4115 -31.2693 -26.8551 485.399 -36.1039 -99.8466 211.784 -1328.36 PRESSAVG: 2151300 682.269 -58.8283 -81.4786 -58.8283 618.104 47.0205 -69.8051 59.0195 -1293.7 GPRESSAVG: 2151300 671.625 -61.8647 -72.1213 -60.2731 616.083 43.6293 -77.2183 58.1834 -1287.37 ENERGY: 2151300 6425.5959 12345.9688 4998.7252 247.4479 -113587.4342 1313.9225 1.6114 0.0000 35432.1188 -52822.0437 310.4342 -88254.1625 -52632.9109 311.1108 -12233.3236 -110.4118 454407.3006 2.2232 0.1137 LDB: ============= START OF LOAD BALANCING ============== 20470.6 LDB: TIME 20470.6 LOAD: AVG 1.51194 MAX 1.54921 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22763 LDB: TIME 20470.6 LOAD: AVG 1.51194 MAX 1.54921 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22763 LDB: ============== END OF LOAD BALANCING =============== 20470.6 SMD 2151400 -17.7917 -6.04214 -16.1666 0 -0 10.6389 PRESSURE: 2151400 -11565.5 66.6155 -294.412 66.6155 -11713.6 -71.5571 -279.84 -64.3937 -13565.5 GPRESSURE: 2151400 445.236 359.732 -352.435 38.6581 519.201 -30.7374 -82.6802 -109.78 -1451.92 PRESSAVG: 2151400 681.771 1.13166 22.1332 1.13166 574.751 -25.7516 36.0258 -19.1767 -1184.75 GPRESSAVG: 2151400 678.467 -4.88501 18.4049 2.20224 576.789 -22.404 40.4578 -20.811 -1180.93 ENERGY: 2151400 6382.2402 12420.1313 5014.3504 258.5501 -113602.4028 1207.5286 2.6263 0.0000 35498.2734 -52818.7025 311.0138 -88316.9758 -52627.7956 311.1275 -12281.5317 -162.4939 454841.9960 23.9238 24.7770 SMD 2151500 -17.8265 -5.97944 -15.858 0 0 -96.908 PRESSURE: 2151500 -11623 -26.1506 44.6383 -26.1506 -11815.2 -106.415 58.0601 -95.0552 -13286.4 GPRESSURE: 2151500 556.355 -34.2076 177.034 39.4187 536.533 -177.981 95.3285 113.959 -1288.76 PRESSAVG: 2151500 544.8 128.151 -16.1366 128.151 513.543 -89.5993 -2.35202 -82.6281 -1081.93 GPRESSAVG: 2151500 547.92 119.58 -13.1916 119.371 520.01 -86.5859 -4.71271 -89.4365 -1091.74 ENERGY: 2151500 6461.8455 12231.3161 4985.2527 246.1274 -113495.4820 1202.8736 1.4578 0.0000 35487.4136 -52879.1953 310.9186 -88366.6090 -52696.7212 310.2986 -12241.5392 -65.2895 455075.8823 -7.8610 -7.9377 SMD 2151600 -17.6815 -5.39547 -16.3936 0 -0 88.8074 PRESSURE: 2151600 -10928.3 -53.4539 238.324 -53.4539 -11817.2 -122.079 247.15 -110.736 -12807.9 GPRESSURE: 2151600 1297.88 -73.424 128.219 23.63 626.306 -106.883 208.763 -34.3754 -800.661 PRESSAVG: 2151600 599.524 77.7173 73.3938 77.7173 449.305 -35.2578 86.6474 -22.1563 -1095.3 GPRESSAVG: 2151600 611.763 99.2835 71.6884 79.111 440.696 -33.5943 83.2879 -12.2093 -1094.03 ENERGY: 2151600 6401.2966 12333.4336 5094.4437 260.0706 -113813.2117 1533.9495 1.1334 0.0000 35370.5167 -52818.3676 309.8945 -88188.8843 -52631.9220 311.2721 -11851.1245 374.5094 453887.1072 -15.4896 -13.8557 SMD 2151700 -17.5971 -5.01034 -16.5509 0 -0 143.092 PRESSURE: 2151700 -11555.9 11.5895 -268.225 11.5895 -11777.7 14.7063 -261.047 26.7905 -12949.8 GPRESSURE: 2151700 703.093 -163.35 -103.644 -40.5422 607.205 -54.7886 -175.057 63.3524 -1065.67 PRESSAVG: 2151700 685.753 132.915 30.8052 132.915 496.192 -69.9777 37.8452 -61.0427 -1091.78 GPRESSAVG: 2151700 678.828 118.621 32.9181 133.143 495.286 -70.7676 45.2377 -61.9493 -1093.54 ENERGY: 2151700 6370.9088 12420.7297 5023.5513 254.5526 -113648.7232 1367.6378 0.9353 0.0000 35457.0370 -52753.3708 310.6525 -88210.4078 -52565.3099 310.6929 -12094.4560 81.5430 454718.2723 30.0546 26.8588 SMD 2151800 -17.4602 -4.9382 -16.1614 0 -0 7.44247 PRESSURE: 2151800 -11697.1 265.136 14.7876 265.136 -12214.6 -160.605 24.7829 -144.46 -13284 GPRESSURE: 2151800 286.463 -58.1111 -8.27441 178.882 42.641 -234.633 -107.512 -204.074 -1246.24 PRESSAVG: 2151800 754.286 -49.0604 15.9001 -49.0604 369.541 6.62745 24.3864 22.3437 -1123.23 GPRESSAVG: 2151800 748.916 -43.1346 16.0536 -43.8508 365.324 -0.464471 19.6821 27.6625 -1125.6 ENERGY: 2151800 6357.5658 12311.4838 4989.3868 245.0326 -113335.1890 1070.7191 1.1851 0.0000 35452.6976 -52907.1181 310.6145 -88359.8157 -52713.5547 311.0086 -12398.5637 -305.7104 455359.8316 0.1982 -3.7867 SMD 2151900 -17.7693 -5.24476 -16.0698 0 0 -24.7511 PRESSURE: 2151900 -11160.1 87.6009 37.9925 87.6009 -11705.9 -248.491 37.0884 -237.342 -13174.7 GPRESSURE: 2151900 883.053 -18.655 55.4361 144.668 428.585 -129.83 -0.681451 -286.943 -1196.71 PRESSAVG: 2151900 601.583 -1.97119 -92.1289 -1.97119 368.828 -35.6153 -87.4843 -23.4251 -1023.72 GPRESSAVG: 2151900 610.87 -1.95953 -92.4198 -5.93567 377.78 -33.3334 -92.1871 -23.2157 -1026.89 ENERGY: 2151900 6543.3169 12234.6587 4996.2083 248.8637 -113643.7811 1176.4781 0.6706 0.0000 35539.9100 -52903.6747 311.3786 -88443.5848 -52722.0549 310.4324 -12013.5408 38.3081 454083.0097 -17.7690 -12.7478 SMD 2152000 -17.6345 -5.24638 -16.0413 0 0 -34.9768 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2152000 -11278.2 -34.4084 186.256 -34.4084 -12162.3 368.562 203.799 379.263 -13306.2 GPRESSURE: 2152000 595.293 -226.289 2.1348 -28.3286 296.864 220.009 -15.248 133.546 -1224.6 PRESSAVG: 2152000 702.439 63.659 122.943 63.659 464.006 31.9739 129.802 42.0576 -1136.59 GPRESSAVG: 2152000 708.53 62.3954 112.297 68.8868 468.106 27.1079 125.987 29.6779 -1135.62 TIMING: 2152000 CPU: 20479, 0.0228773/step Wall: 20479, 0.0228773/step, 32.454 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2152000 6416.3592 12264.0857 5039.9429 254.1613 -113562.0388 1162.4076 1.4949 0.0000 35523.4953 -52900.0919 311.2348 -88423.5872 -52716.2241 310.9563 -12248.8961 -110.8157 455442.8732 9.9524 13.6726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2152000 WRITING COORDINATES TO DCD FILE AT STEP 2152000 WRITING COORDINATES TO RESTART FILE AT STEP 2152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2152000 FINISHED WRITING RESTART VELOCITIES SMD 2152100 -17.629 -5.26121 -16.1887 0 -0 15.861 PRESSURE: 2152100 -11092.4 -162.798 175.836 -162.798 -11574.8 332.046 196.678 355.123 -13214.8 GPRESSURE: 2152100 1140.85 -110.563 44.3315 -133.736 783.699 168.861 170.528 365.039 -956.406 PRESSAVG: 2152100 692.883 11.2785 -11.1712 11.2785 374.615 18.1242 7.49231 35.1935 -1062.04 GPRESSAVG: 2152100 691.684 5.61572 -2.98012 9.80999 372.057 30.1987 5.96843 45.7026 -1052.43 ENERGY: 2152100 6260.3141 12260.9773 5022.9313 261.4768 -113721.7100 1493.8023 3.0531 0.0000 35475.1100 -52944.0451 310.8109 -88419.1551 -52749.5245 310.6379 -11960.6814 322.7134 455104.9169 1.8197 3.7692 SMD 2152200 -17.2799 -5.7954 -16.0173 0 0 -43.9987 PRESSURE: 2152200 -11394.5 -66.1698 -167.425 -66.1698 -11812.2 268.035 -152.779 281.565 -12611 GPRESSURE: 2152200 1040.61 164.474 -51.905 140.63 733.68 45.3125 116.191 116.974 -509.968 PRESSAVG: 2152200 592.993 -5.60195 91.6642 -5.60195 410.477 131.504 107.639 147.787 -1102.68 GPRESSAVG: 2152200 585.838 4.79937 85.3992 -2.68784 415.935 121.737 117.511 149.889 -1114.24 ENERGY: 2152200 6296.3230 12287.0696 5044.8216 249.2528 -113639.8969 1464.3128 1.7202 0.0000 35444.5873 -52851.8098 310.5434 -88296.3970 -52663.9186 310.6611 -11939.2449 421.4403 454596.9644 -33.0693 -37.4888 SMD 2152300 -17.2633 -5.09424 -16.4889 0 -0 119.483 PRESSURE: 2152300 -11731.1 -91.33 115.006 -91.33 -11929.2 149.161 120.06 158.687 -13138.2 GPRESSURE: 2152300 698.561 -150.254 128.48 -10.1224 490.664 202.602 126.799 276.93 -1192.06 PRESSAVG: 2152300 657.688 29.5023 130.094 29.5023 478.756 61.8543 142.27 73.8781 -1049.99 GPRESSAVG: 2152300 653.775 24.3371 145.594 26.2737 475.522 63.7843 127.41 69.4224 -1050.65 ENERGY: 2152300 6459.7180 12350.4217 5038.1310 250.1387 -113528.8754 1361.3183 1.7794 0.0000 35266.0867 -52801.2816 308.9795 -88067.3683 -52615.1146 310.3707 -12266.1792 -0.9448 455131.5442 28.8197 26.2140 SMD 2152400 -17.2315 -4.90702 -16.3056 0 -0 55.4438 PRESSURE: 2152400 -11661.6 -205.487 -206.621 -205.487 -11559 289.71 -202.1 304.158 -12745.9 GPRESSURE: 2152400 739.798 -116.56 13.3075 67.0847 823.932 197.37 -32.6382 314.387 -679.029 PRESSAVG: 2152400 589.059 59.7909 120.244 59.7909 507.568 103.141 125.445 113.023 -1057.85 GPRESSAVG: 2152400 595.171 60.2929 114.706 57.123 502.727 101.12 134.856 118.124 -1057.67 ENERGY: 2152400 6345.3120 12459.7647 5049.1850 268.9290 -113515.0784 1293.3928 1.9515 0.0000 35341.1898 -52755.3535 309.6375 -88096.5433 -52567.4926 310.7006 -11988.8568 294.9003 455206.7266 12.9261 13.4113 SMD 2152500 -17.6395 -4.80656 -16.258 0 -0 38.5612 PRESSURE: 2152500 -11729.1 354.137 44.6556 354.137 -12043.5 -45.4258 46.2555 -24.5364 -12888.9 GPRESSURE: 2152500 515.494 257.085 -81.1087 238.939 587.095 107.877 150.776 -91.3898 -894.022 PRESSAVG: 2152500 514.514 34.0492 70.6359 34.0492 429.321 43.5667 73.4577 63.7272 -989.296 GPRESSAVG: 2152500 508.89 40.5834 68.7399 38.3498 430.073 48.789 73.2053 66.9471 -991.016 ENERGY: 2152500 6447.5933 12286.5915 5048.8323 250.5113 -113818.7238 1448.4153 1.5574 0.0000 35520.3286 -52814.8941 311.2070 -88335.2227 -52631.5875 311.1790 -12220.4808 69.5226 454928.9457 -15.1536 -17.3511 SMD 2152600 -17.5848 -4.96654 -15.9463 0 0 -70.0562 PRESSURE: 2152600 -11650.6 324.747 274.31 324.747 -12235.9 95.9671 284.514 110.504 -13317.7 GPRESSURE: 2152600 508.507 80.3517 150.631 183.873 329.291 79.9905 161.843 160.795 -1197.68 PRESSAVG: 2152600 663.201 63.7016 122.931 63.7016 487.41 68.2217 130.286 89.5764 -1092.86 GPRESSAVG: 2152600 657.916 43.0917 121.052 71.6674 488.874 65.8606 131.203 70.4199 -1085.46 ENERGY: 2152600 6431.6712 12359.7188 5086.6536 260.6405 -113393.9389 1166.2573 0.9202 0.0000 35367.1811 -52720.8961 309.8652 -88088.0773 -52535.5102 311.3373 -12401.4072 -119.9613 454963.7977 19.2515 20.4429 SMD 2152700 -18.0043 -5.39656 -15.63 0 0 -180.292 PRESSURE: 2152700 -11090.9 338.341 323.08 338.341 -11407.5 2.36142 335.709 9.31644 -12963.4 GPRESSURE: 2152700 942.998 260.275 423.14 197.958 806.259 23.1069 248.051 258.291 -915.782 PRESSAVG: 2152700 683.157 50.2594 110.141 50.2594 446.696 10.1515 122.509 21.9791 -1104.65 GPRESSAVG: 2152700 687.157 62.1766 118.275 43.4105 447.719 3.79897 125.288 35.8532 -1103.13 ENERGY: 2152700 6304.7843 12526.7502 5051.4528 247.8315 -113389.1531 1283.4215 1.5736 0.0000 35171.1206 -52802.2185 308.1475 -87973.3391 -52615.8401 310.3763 -11820.6054 277.8247 455428.8270 8.4001 10.5830 SMD 2152800 -17.8235 -5.99135 -15.8889 0 0 -90.7097 PRESSURE: 2152800 -11235.5 -49.6432 -187.766 -49.6432 -11825.9 91.6889 -173.633 97.2789 -12774.9 GPRESSURE: 2152800 933.341 14.1519 3.6592 71.3052 586.999 137.583 60.1953 13.1542 -818.171 PRESSAVG: 2152800 608.934 9.54315 61.6969 9.54315 553.157 -26.1635 74.0682 -22.7333 -1043.41 GPRESSAVG: 2152800 617.775 17.9995 57.8759 9.842 542.146 -19.9322 78.6989 -20.7833 -1042.67 ENERGY: 2152800 6385.7807 12312.5796 5045.6866 234.8604 -113531.0093 1292.9855 1.6410 0.0000 35501.7638 -52755.7116 311.0444 -88257.4754 -52567.6654 310.7379 -11945.4193 234.0563 455099.2497 39.5615 39.0838 SMD 2152900 -17.7383 -5.76869 -16.348 0 -0 68.4514 PRESSURE: 2152900 -11354.1 213.001 265.976 213.001 -12200.2 225.622 273.878 227.126 -13351.1 GPRESSURE: 2152900 827.953 165.833 295.633 174.233 380.211 1.49755 68.9741 43.4481 -1330.3 PRESSAVG: 2152900 600.688 79.0277 92.7866 79.0277 608.14 52.5715 101.419 54.3544 -1201.26 GPRESSAVG: 2152900 594.061 75.9356 91.0893 67.4811 610.499 47.9088 91.8665 56.5903 -1205.92 ENERGY: 2152900 6504.8774 12335.8773 5071.2379 237.5078 -113341.5190 1181.5144 0.7446 0.0000 35282.9101 -52726.8493 309.1269 -88009.7595 -52549.8117 311.2580 -12301.7974 -40.7106 455130.8578 2.5243 -0.4534 SMD 2153000 -17.9292 -5.46684 -16.2821 0 -0 45.1986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2153000 -10856.5 218.177 320.447 218.177 -11824.8 -109.794 328.047 -103.133 -13524 GPRESSURE: 2153000 1203.37 134.22 164.953 218.746 437.201 -82.5826 265.709 -193.162 -1322.89 PRESSAVG: 2153000 713.9 132.253 81.4915 132.253 442.461 98.2988 91.1466 103.277 -1124.17 GPRESSAVG: 2153000 710.713 132.541 75.1428 137.941 449.731 100.567 95.8191 89.7781 -1123.34 TIMING: 2153000 CPU: 20501.9, 0.0228525/step Wall: 20501.9, 0.0228525/step, 32.4124 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2153000 6284.2422 12379.5403 5097.7032 263.7309 -113290.5649 1149.3864 1.0841 0.0000 35395.7102 -52719.1677 310.1152 -88114.8779 -52529.1739 311.1716 -12068.4214 105.8937 455564.1911 10.7304 12.3663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2153000 WRITING COORDINATES TO DCD FILE AT STEP 2153000 WRITING COORDINATES TO RESTART FILE AT STEP 2153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2153000 FINISHED WRITING RESTART VELOCITIES SMD 2153100 -17.3031 -5.24272 -16.3101 0 -0 54.5733 PRESSURE: 2153100 -11698.9 -93.5329 297.899 -93.5329 -11580.7 -124.973 304.878 -113.45 -13683.9 GPRESSURE: 2153100 468.691 56.362 153.87 -139.22 672.858 -40.6473 154.255 -153.656 -1242.22 PRESSAVG: 2153100 648.845 66.1549 114.355 66.1549 527.08 -44.7081 122.99 -36.1091 -1240.64 GPRESSAVG: 2153100 661.658 64.9771 120.999 63.1953 516.65 -41.7182 122.337 -32.4658 -1229.81 ENERGY: 2153100 6297.6891 12402.7838 5068.6012 253.0406 -113403.3148 1182.1219 1.3223 0.0000 35433.2453 -52764.5105 310.4441 -88197.7558 -52580.0950 311.1963 -12321.1632 -33.5584 455246.5541 -21.5706 -17.1668 SMD 2153200 -17.1428 -5.51301 -16.1195 0 0 -11.993 PRESSURE: 2153200 -11805.7 -47.777 154.332 -47.777 -12109.7 -124.613 166.027 -122.825 -13343.3 GPRESSURE: 2153200 420.537 -62.414 -103.526 71.6126 305.35 -86.1151 3.99348 -67.5658 -950.031 PRESSAVG: 2153200 665.423 140.034 35.3237 140.034 430.15 -73.3104 45.9698 -66.9802 -1128.38 GPRESSAVG: 2153200 664.82 130.85 28.9377 144.493 433.914 -73.7461 51.7669 -71.3789 -1135.33 ENERGY: 2153200 6415.6111 12284.0409 5032.2889 246.5236 -113278.1753 1221.4792 1.4308 0.0000 35442.4248 -52634.3761 310.5245 -88076.8009 -52455.1240 311.0466 -12419.5644 -74.7144 456038.0480 -10.9370 -12.1971 SMD 2153300 -17.0005 -5.78349 -16.097 0 0 -20.1418 PRESSURE: 2153300 -11939.1 277.263 182.718 277.263 -11560 -251.77 190.166 -246.698 -13207.2 GPRESSURE: 2153300 464.601 212.203 66.459 88.147 496.699 -207.45 47.7884 32.0676 -1033.24 PRESSAVG: 2153300 696.188 143.446 114.068 143.446 574.554 -121.627 123.539 -118.816 -1194.14 GPRESSAVG: 2153300 687.146 160.7 121.21 142.514 579.604 -123.609 115.544 -115.002 -1200.97 ENERGY: 2153300 6397.5155 12413.9815 5026.5146 253.5960 -113235.3919 1242.2059 0.4959 0.0000 35173.0686 -52728.0139 308.1646 -87901.0825 -52544.2707 310.3377 -12235.4387 -23.9802 455666.7830 25.5324 21.9275 SMD 2153400 -17.1673 -5.8938 -16.2196 0 -0 22.0855 PRESSURE: 2153400 -12012 241.355 236.706 241.355 -11755.3 26.7219 241.89 35.1562 -13455.9 GPRESSURE: 2153400 485.805 195.138 343.023 66.2882 300.78 -44.8786 180.485 -154.184 -1363.26 PRESSAVG: 2153400 634.809 73.6213 149.994 73.6213 541.505 -136.35 156.967 -130.245 -1180.54 GPRESSAVG: 2153400 638.126 62.8963 153.01 81.0945 538.21 -140.383 146.082 -130.845 -1179.04 ENERGY: 2153400 6432.2562 12338.3393 5033.1053 248.2483 -113151.3719 1085.4008 0.3806 0.0000 35219.6814 -52793.9600 308.5729 -88013.6414 -52607.0450 309.7798 -12407.7376 -192.2261 457113.6203 -1.4083 -0.9000 SMD 2153500 -17.2305 -5.43991 -16.0191 0 0 -47.8937 PRESSURE: 2153500 -11493.8 23.0376 -7.25908 23.0376 -11230.4 130.56 1.43809 137.02 -12740.3 GPRESSURE: 2153500 948.269 -167.81 51.214 35.2509 942.59 -2.97296 88.9243 -183.942 -622.324 PRESSAVG: 2153500 604.914 39.9974 87.9165 39.9974 513.579 -63.0346 94.7827 -54.6681 -1101.02 GPRESSAVG: 2153500 599.781 35.4968 86.2845 38.0684 519.328 -61.1849 113.535 -58.4522 -1099.83 ENERGY: 2153500 6393.0430 12241.2254 5050.0087 245.4485 -113403.7474 1279.0660 0.5883 0.0000 35405.2113 -52789.1561 310.1984 -88194.3675 -52604.2911 309.7594 -11821.4840 422.8451 455826.3701 5.8240 6.4250 SMD 2153600 -17.637 -5.37883 -15.8096 0 0 -121.016 PRESSURE: 2153600 -11430.6 2.76391 -68.9084 2.76391 -11720.9 357.187 -56.3641 366.35 -13240 GPRESSURE: 2153600 982.136 20.7633 -41.6222 212.864 499.769 91.0246 99.0962 82.7787 -1221.64 PRESSAVG: 2153600 585.279 71.0314 41.2273 71.0314 440.605 89.7941 52.7206 94.3124 -1079.66 GPRESSAVG: 2153600 585.611 71.1762 45.5463 68.7399 435.752 93.5561 41.2338 90.1874 -1085.83 ENERGY: 2153600 6364.6956 12239.6441 5022.3667 252.6311 -113619.9491 1411.3588 0.9509 0.0000 35401.3376 -52926.9643 310.1645 -88328.3019 -52743.7380 309.7918 -12130.4885 86.7566 456467.9606 -17.9246 -21.4880 SMD 2153700 -17.6791 -5.4488 -16.1359 0 0 -8.03951 PRESSURE: 2153700 -11543.9 72.3082 5.8079 72.3082 -11936.6 374.308 14.6333 375.936 -13074.4 GPRESSURE: 2153700 532.207 202.874 -50.8708 91.3039 498.484 259.576 169.455 74.5954 -1120.89 PRESSAVG: 2153700 663.858 81.3204 113.85 81.3204 399.257 70.5207 127.439 74.6931 -1103.24 GPRESSAVG: 2153700 663.602 94.3722 98.6766 77.7843 395.643 56.7399 135.007 83.6232 -1096.51 ENERGY: 2153700 6426.2413 12316.6607 4978.2288 246.4188 -113384.4225 1285.7416 0.8194 0.0000 35145.4513 -52984.8606 307.9226 -88130.3119 -52797.1716 309.5852 -12184.9710 -30.0669 456587.3419 -13.3752 -12.4206 SMD 2153800 -17.5946 -5.31264 -16.4724 0 -0 108.513 PRESSURE: 2153800 -11077.5 -261.967 136.563 -261.967 -11932.1 117.262 146.2 120.707 -12777.7 GPRESSURE: 2153800 957.419 -6.91471 73.3603 -157.993 379.153 -10.1691 268.926 36.5126 -837.973 PRESSAVG: 2153800 709.496 14.4343 52.0507 14.4343 419.335 26.5122 62.5292 28.3352 -1085.4 GPRESSAVG: 2153800 709.867 4.36841 59.7419 12.2432 423.472 41.8013 60.5484 21.6647 -1089.28 ENERGY: 2153800 6478.8369 12365.5887 4979.4184 254.0064 -113520.3371 1199.4902 1.0116 0.0000 35356.7051 -52885.2797 309.7735 -88241.9848 -52696.3851 309.1832 -11929.1052 166.1996 456214.6042 14.4767 14.6857 SMD 2153900 -17.7816 -5.2314 -16.4636 0 -0 105.116 PRESSURE: 2153900 -11122 -135.141 439.634 -135.141 -11919.7 -110.551 447.907 -110.185 -12887.7 GPRESSURE: 2153900 748.218 123.837 400.702 -1.1456 381.611 -209.659 277.895 -66.7147 -860.324 PRESSAVG: 2153900 677.326 76.7057 64.7604 76.7057 420.979 65.1884 73.405 66.681 -1128.83 GPRESSAVG: 2153900 681.538 79.2241 75.2998 83.1432 422.939 61.3827 67.4219 75.4108 -1126.71 ENERGY: 2153900 6437.0287 12287.4953 4996.2888 254.1011 -113375.8023 1259.2489 0.8665 0.0000 35241.6792 -52899.0937 308.7657 -88140.7729 -52718.5972 309.1974 -11976.4588 89.8350 456387.7516 -10.1737 -7.4093 SMD 2154000 -17.6788 -5.35035 -16.3386 0 -0 61.3456 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2154000 -11301.1 79.417 301.392 79.417 -11823 -109.454 310.691 -107.021 -13586.6 GPRESSURE: 2154000 672.435 262.019 311.348 211.003 421.539 39.8391 299.335 -302.955 -1469.3 PRESSAVG: 2154000 671.856 63.4715 85.5186 63.4715 500.466 11.1375 96.8481 12.7944 -1095.48 GPRESSAVG: 2154000 670.94 71.6674 75.3066 53.3233 502.819 10.4464 101.542 14.4744 -1091.86 TIMING: 2154000 CPU: 20524.8, 0.0229798/step Wall: 20524.8, 0.0229798/step, 32.5867 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2154000 6342.4075 12421.7815 5007.9046 245.8519 -113239.1962 1130.0031 0.9334 0.0000 35093.8783 -52996.4358 307.4707 -88090.3142 -52803.6497 309.6112 -12236.9074 -125.1076 456294.3293 25.6134 27.3007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2154000 WRITING COORDINATES TO DCD FILE AT STEP 2154000 WRITING COORDINATES TO RESTART FILE AT STEP 2154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2154000 FINISHED WRITING RESTART VELOCITIES SMD 2154100 -17.7425 -5.20959 -16.1199 0 0 -14.9772 PRESSURE: 2154100 -11896.9 -51.8231 251.13 -51.8231 -11993.8 -66.1972 256.197 -59.2066 -13793 GPRESSURE: 2154100 335.115 5.06746 109.022 16.7904 323.141 -52.768 170.884 -240.131 -1674.29 PRESSAVG: 2154100 639.302 86.3109 180.758 86.3109 419.926 -14.4022 186.823 -9.24748 -1124.95 GPRESSAVG: 2154100 646.196 85.2414 182.151 100.129 417.258 -13.6744 187.63 -8.29486 -1130.35 ENERGY: 2154100 6359.3753 12343.1690 4967.0217 247.8103 -113035.8728 900.6667 1.9577 0.0000 35244.5667 -52971.3054 308.7910 -88215.8722 -52790.2301 310.2585 -12561.2572 -338.6781 455312.3778 -21.9080 -22.2995 SMD 2154200 -17.4672 -5.17146 -16.3153 0 -0 52.5511 PRESSURE: 2154200 -11767.9 -384.683 152.042 -384.683 -12229.4 -533.376 152.233 -517.935 -13554.7 GPRESSURE: 2154200 446.313 -25.5219 198.081 -337.924 207.41 -274.882 190.134 -327.304 -1518.46 PRESSAVG: 2154200 661.552 190.005 10.4108 190.005 521.206 -5.08388 12.9683 5.30897 -1137.12 GPRESSAVG: 2154200 649.162 190.567 13.681 183.567 521.547 -3.10715 12.6199 1.73475 -1132.53 ENERGY: 2154200 6446.4690 12381.2683 4943.0254 256.0623 -113254.5489 1068.8022 1.9171 0.0000 35120.3903 -53036.6143 307.7030 -88157.0046 -52859.5996 309.0810 -12517.3414 -288.2455 454733.9884 15.2133 12.7253 SMD 2154300 -16.8633 -5.16537 -16.4307 0 -0 92.3167 PRESSURE: 2154300 -11566.6 352.709 -491.565 352.709 -11913.8 -155.803 -477.1 -146.755 -12695.7 GPRESSURE: 2154300 831.746 222.282 -183.477 388.765 626.322 -167.628 -208.31 -117.37 -664.155 PRESSAVG: 2154300 637.817 254.282 8.60645 254.282 421.511 -95.0102 15.501 -83.2653 -991.686 GPRESSAVG: 2154300 639.913 254.305 4.20778 240.287 420.906 -100.724 16.9551 -75.2253 -997.208 ENERGY: 2154300 6303.1148 12183.3722 4980.6108 235.2184 -113364.5894 1198.0897 2.1271 0.0000 35341.0111 -53121.0452 309.6360 -88462.0563 -52931.7653 309.7795 -12058.7245 264.6376 455952.8942 22.5473 21.2035 SMD 2154400 -17.0961 -4.87407 -16.1209 0 0 -15.6604 PRESSURE: 2154400 -12017.2 549.711 -128.296 549.711 -12131.4 -226.801 -110.401 -229.842 -13129.2 GPRESSURE: 2154400 248.112 449.666 -137.913 286.603 199.374 -254.764 -108.051 -62.162 -1136.5 PRESSAVG: 2154400 674.906 321.939 -29.8167 321.939 523.363 3.62231 -13.2097 5.63588 -1230.77 GPRESSAVG: 2154400 683.936 303.384 -25.1767 330.148 516.582 7.60505 -18.3971 -1.69605 -1238.72 ENERGY: 2154400 6296.4977 12314.5965 4914.8585 245.9957 -113637.8398 1281.1429 1.6934 0.0000 35470.9156 -53112.1393 310.7741 -88583.0549 -52923.6070 308.9305 -12425.9775 -229.6721 456423.2785 -10.8332 -12.7326 SMD 2154500 -16.8058 -4.53303 -15.8991 0 0 -93.0624 PRESSURE: 2154500 -11372.1 189.356 -253.373 189.356 -11622.5 80.0814 -240.566 81.1061 -12895.2 GPRESSURE: 2154500 739.686 -133.813 -258.166 -51.7767 708.84 107.735 -192.404 157.948 -1218.5 PRESSAVG: 2154500 557.301 169.366 -32.282 169.366 570.286 -59.554 -19.0946 -65.4483 -1017.82 GPRESSAVG: 2154500 551.848 184.894 -35.9437 172.296 575.82 -65.024 -21.1847 -68.6727 -1017.02 ENERGY: 2154500 6417.6271 12204.5881 4957.2193 247.2840 -113376.0552 1154.3259 1.1428 0.0000 35338.0048 -53055.8633 309.6096 -88393.8681 -52869.5488 309.6511 -11963.2591 76.6746 455517.4031 36.5876 36.8840 SMD 2154600 -17.4437 -4.78497 -15.8489 0 0 -110.863 PRESSURE: 2154600 -11725.9 663.144 -0.0482855 663.144 -11720.2 -123.38 12.0726 -126.09 -12725.9 GPRESSURE: 2154600 588.444 455.191 -33.1782 371.652 615.166 2.66329 -64.8154 -178.578 -820.409 PRESSAVG: 2154600 581.194 193.575 23.1038 193.575 548.275 5.20312 36.9275 5.98809 -1226.05 GPRESSAVG: 2154600 578.519 195.736 20.2242 192.522 555.273 8.32778 43.0367 7.00066 -1217.41 ENERGY: 2154600 6364.2813 12192.6196 4987.6435 268.2784 -113473.8449 1213.9081 1.4175 0.0000 35467.2256 -52978.4709 310.7418 -88445.6965 -52786.7205 309.6303 -12057.3119 127.7337 456271.6955 -32.1923 -27.8738 SMD 2154700 -17.8435 -4.86435 -16.1727 0 -0 1.27404 PRESSURE: 2154700 -11778.6 -54.7076 -154.32 -54.7076 -11551.1 126.562 -144.018 125.554 -13015.5 GPRESSURE: 2154700 619.497 18.0136 -121.602 -24.1433 502.35 47.447 -34.1441 34.8711 -1142.78 PRESSAVG: 2154700 540.838 160.59 -18.129 160.59 685.264 -12.4079 -5.93422 -14.7464 -1207.63 GPRESSAVG: 2154700 544.733 143.762 -20.066 158.435 674.516 -12.0337 -3.36267 -18.2309 -1195.24 ENERGY: 2154700 6367.8261 12337.6190 5004.5661 243.7683 -113321.2818 1167.4900 1.3879 0.0000 35150.4604 -53048.1640 307.9665 -88198.6244 -52860.6453 309.1471 -12115.0636 -6.9767 455065.9466 6.1579 8.0032 SMD 2154800 -17.6982 -5.31915 -16.3367 0 -0 57.9017 PRESSURE: 2154800 -12087.6 333.994 -45.1843 333.994 -11902.4 -202.08 -34.689 -198.712 -13493.4 GPRESSURE: 2154800 284.54 130.888 -81.8081 234.111 172.338 -146.269 152.709 -143.565 -1556.95 PRESSAVG: 2154800 618.386 63.1439 -52.0429 63.1439 671.276 -57.193 -42.7271 -57.1134 -1176.09 GPRESSAVG: 2154800 614.461 75.3554 -54.7067 76.3357 672.858 -47.2228 -36.1398 -59.2737 -1184.99 ENERGY: 2154800 6349.8601 12185.5859 4994.8950 243.0415 -112964.6117 918.1097 1.6955 0.0000 35119.7671 -53151.6569 307.6976 -88271.4240 -52962.9294 308.8150 -12494.4307 -366.6910 455845.7184 37.8568 34.1101 SMD 2154900 -17.4942 -5.33254 -16.4495 0 -0 96.7545 PRESSURE: 2154900 -11514.8 381.548 263.141 381.548 -11636.9 -11.1763 265.747 -8.16866 -13324.4 GPRESSURE: 2154900 663.084 131.811 132.508 66.8424 663.828 -10.703 375.248 -123.33 -1087.75 PRESSAVG: 2154900 657.898 118.985 23.8637 118.985 472.649 -28.2472 30.7513 -27.5482 -1188.91 GPRESSAVG: 2154900 660.068 108.789 26.2809 107.022 475.525 -43.3882 32.6156 -23.0275 -1190.14 ENERGY: 2154900 6347.2611 12249.5971 5016.3554 233.9398 -113543.6007 1144.5877 0.6882 0.0000 35345.1719 -53205.9996 309.6724 -88551.1715 -53019.3336 308.5902 -12158.6910 79.7214 454739.7671 -19.4541 -18.1832 SMD 2155000 -17.3689 -5.32785 -16.1632 0 0 -3.05294 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2155000 -11077.5 594.478 351.07 594.478 -11110.4 259.759 361.377 265.814 -13612 GPRESSURE: 2155000 850.632 247.484 248.041 225.117 866.678 280.622 31.9227 399.457 -1692.7 PRESSAVG: 2155000 806.17 151.881 63.0326 151.881 552.719 122.367 68.2807 127.947 -1332.81 GPRESSAVG: 2155000 803.455 159.285 56.1078 151.893 543.136 124.718 60.3364 127.167 -1332.08 TIMING: 2155000 CPU: 20547.7, 0.0228888/step Wall: 20547.7, 0.0228888/step, 32.4512 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2155000 6330.6616 12351.0448 5021.2109 254.0570 -113443.8087 1260.7969 1.6835 0.0000 34951.8947 -53272.4592 306.2268 -88224.3539 -53087.4762 308.7940 -11933.2899 8.2017 456035.3600 8.6918 4.8364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2155000 WRITING COORDINATES TO DCD FILE AT STEP 2155000 WRITING COORDINATES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART VELOCITIES SMD 2155100 -18.0382 -5.00152 -16.054 0 0 -41.3477 PRESSURE: 2155100 -11036.4 186.774 -114.209 186.774 -11397.3 -174.787 -83.2505 -182.73 -13169.5 GPRESSURE: 2155100 834.551 147.201 -196.529 123.276 696.383 -146.136 -11.7185 -11.1995 -1194.88 PRESSAVG: 2155100 717.706 94.916 89.992 94.916 590.653 -6.40602 100.958 -2.1687 -1404.51 GPRESSAVG: 2155100 715.686 96.0298 104.869 104.295 609.874 -8.52322 95.4383 3.4005 -1407.44 ENERGY: 2155100 6237.9685 12246.7278 4967.3192 243.6824 -113528.3440 1246.6646 1.4066 0.0000 35412.6169 -53171.9579 310.2633 -88584.5747 -52982.2982 308.5054 -11867.7404 112.0184 455390.5854 -32.0508 -27.2947 SMD 2155200 -17.5837 -5.11437 -15.8957 0 0 -96.6858 PRESSURE: 2155200 -10918.3 33.9038 -172.106 33.9038 -11853.7 617.151 -161.77 617.735 -13835.4 GPRESSURE: 2155200 947.539 130.979 -167.484 93.2259 458.424 509.492 19.1348 388.218 -1669.57 PRESSAVG: 2155200 735.235 134.936 -1.82894 134.936 617.237 62.0061 14.2149 59.298 -1342.92 GPRESSAVG: 2155200 744.371 136.748 -4.76546 130.857 617.125 63.8895 26.6514 46.5207 -1342.49 ENERGY: 2155200 6315.2570 12292.7775 5020.7184 233.3898 -113352.2771 1072.1284 1.2022 0.0000 35187.2525 -53229.5512 308.2888 -88416.8037 -53043.9070 309.0707 -12202.4549 -87.8694 454908.1099 3.1848 6.3349 LDB: ============= START OF LOAD BALANCING ============== 20559.9 LDB: ============== END OF LOAD BALANCING =============== 20559.9 SMD 2155300 -17.4499 -5.22761 -16.283 0 -0 37.5124 PRESSURE: 2155300 -11792.9 556.236 8.40754 556.236 -11647.9 -72.8335 19.6194 -82.418 -13627.5 GPRESSURE: 2155300 574.939 388.416 7.93839 313.171 548.521 -172.883 24.2538 -21.3075 -1388.85 PRESSAVG: 2155300 675.134 203.705 -36.2475 203.705 607.647 104.607 -24.7925 98.5887 -1273.29 GPRESSAVG: 2155300 677.762 205.199 -40.3918 196.789 599.591 113.806 -27.6858 115.414 -1263.77 ENERGY: 2155300 6359.6947 12218.7868 5017.0421 246.2051 -113207.9288 1065.8490 2.0383 0.0000 35073.3464 -53224.9664 307.2908 -88298.3128 -53038.3118 307.6981 -12356.0847 -88.4625 455316.7695 3.1637 4.5282 LDB: ============= START OF LOAD BALANCING ============== 20562.2 LDB: TIME 20562.2 LOAD: AVG 1.50181 MAX 1.53773 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21922 LDB: TIME 20562.2 LOAD: AVG 1.50181 MAX 1.53773 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21922 LDB: ============== END OF LOAD BALANCING =============== 20562.2 SMD 2155400 -17.4975 -6.2284 -16.1828 0 -0 2.35609 PRESSURE: 2155400 -11808.1 520.072 -77.1833 520.072 -12180.6 267.042 -59.0096 260.36 -13927.8 GPRESSURE: 2155400 410.053 128.164 129.656 292.422 -58.0002 239.628 -81.4253 199.258 -1777.05 PRESSAVG: 2155400 774.183 235.641 101.852 235.641 669.976 -9.65143 113.936 -15.0627 -1213.09 GPRESSAVG: 2155400 764.316 233.97 101.742 228.8 665.937 -4.65614 101.489 -26.2377 -1212.39 ENERGY: 2155400 6241.1751 12200.0766 5065.7158 227.4041 -113373.0472 989.8830 2.8773 0.0000 35322.9329 -53322.9823 309.4776 -88645.9152 -53125.8381 308.1373 -12638.8390 -474.9996 455016.5480 77.0229 72.6198 SMD 2155500 -16.9707 -6.25667 -16.0639 0 0 -39.2952 PRESSURE: 2155500 -11099 433.025 29.5851 433.025 -11686.4 359 39.8004 362.734 -12708 GPRESSURE: 2155500 1549.86 106.03 -30.8068 323.231 967.565 236.771 126.967 243.695 -616.078 PRESSAVG: 2155500 761.006 263.139 43.5323 263.139 472.185 46.0696 58.3517 44.5214 -1249.21 GPRESSAVG: 2155500 762.621 247.05 53.3848 275.694 476.848 33.2134 56.849 53.0249 -1254.33 ENERGY: 2155500 6282.3972 12185.1902 5061.2658 260.2517 -113767.8810 1550.1221 1.8018 0.0000 35095.7916 -53331.0606 307.4875 -88426.8522 -53143.7545 308.5853 -11831.1261 633.7819 453579.5841 -5.3405 -4.9546 SMD 2155600 -16.8935 -5.85397 -15.9651 0 0 -73.9527 PRESSURE: 2155600 -12002.4 545.844 81.7709 545.844 -11849.8 -50.8017 91.0924 -40.3631 -13325.4 GPRESSURE: 2155600 476.137 378.76 229.91 386.263 336.769 -41.1709 174.253 -337.217 -1290.07 PRESSAVG: 2155600 762.425 202.757 238.356 202.757 410.756 64.1626 248.848 72.7214 -1148.46 GPRESSAVG: 2155600 761.597 213.058 237.793 201.867 407.963 59.8394 256.69 76.6519 -1154.36 ENERGY: 2155600 6341.2193 12215.4339 5087.1779 256.2318 -113628.2496 1261.8684 2.1745 0.0000 35064.8312 -53399.3127 307.2162 -88464.1438 -53217.0042 307.9947 -12392.5396 -159.0557 454157.5985 8.2394 5.0650 SMD 2155700 -17.2447 -5.1912 -15.94 0 0 -83.0282 PRESSURE: 2155700 -11474.4 318.443 140.242 318.443 -11737.6 54.759 155.166 67.5336 -13452.8 GPRESSURE: 2155700 606.176 53.3055 123.929 305.252 541.213 -40.1835 116.871 -92.9389 -1113.61 PRESSAVG: 2155700 606.607 271.303 90.0896 271.303 475.134 11.915 103.737 22.9036 -1017.66 GPRESSAVG: 2155700 612.369 276.887 89.5889 272.943 469.415 14.5301 100.209 12.0063 -1014.75 ENERGY: 2155700 6329.3439 12223.1157 5023.8436 233.8696 -113494.5030 1246.9138 2.4121 0.0000 35111.5335 -53323.4707 307.6254 -88435.0043 -53143.5249 308.1774 -12221.5876 11.2583 454606.4487 21.3611 22.3461 SMD 2155800 -16.9629 -5.04451 -16.2816 0 -0 35.2791 PRESSURE: 2155800 -12388.9 204.786 -115.108 204.786 -12245 438.149 -99.9386 446.129 -13561.8 GPRESSURE: 2155800 206.375 155.93 -62.24 126.45 245.133 321.685 -90.718 105.206 -1412.72 PRESSAVG: 2155800 655.306 216.792 109.574 216.792 362.448 68.9725 124.925 79.0979 -1081.07 GPRESSAVG: 2155800 657.08 218.557 87.7573 216.044 369.615 74.109 123.369 80.0794 -1076.3 ENERGY: 2155800 6314.0058 12341.5910 5000.1937 250.7743 -113430.6989 1071.8553 1.6261 0.0000 35218.3821 -53232.2705 308.5616 -88450.6527 -53050.9694 309.3900 -12731.9108 -320.4031 454367.2954 -21.1040 -16.5361 SMD 2155900 -17.3296 -5.76002 -16.2006 0 -0 6.80889 PRESSURE: 2155900 -11491.9 95.1953 -70.7932 95.1953 -11161.8 196.7 -59.3699 202.812 -13203.8 GPRESSURE: 2155900 1102.24 158.72 18.7294 10.2118 1319.63 151.915 -32.2182 142.284 -978.984 PRESSAVG: 2155900 693.556 151.255 37.5705 151.255 547.578 144.389 49.3386 154.423 -1258.2 GPRESSAVG: 2155900 691.018 150.845 50.9164 153.199 549.438 143.172 52.0973 156.845 -1258.88 ENERGY: 2155900 6334.8362 12163.2849 5039.8305 263.5870 -113600.5780 1339.0754 1.0490 0.0000 35119.6415 -53339.2733 307.6965 -88458.9148 -53159.1416 308.8181 -11952.4925 480.9634 453266.8298 -5.6894 -6.1419 SMD 2156000 -17.7637 -6.2768 -16.3659 0 -0 63.8908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2156000 -12116.2 397.899 -10.928 397.899 -12081.9 322.372 2.60025 331.418 -12880.8 GPRESSURE: 2156000 203.926 196.545 34.391 367.681 343.26 225.585 134.49 229.91 -974.19 PRESSAVG: 2156000 661.712 162.444 93.9857 162.444 555.14 115.254 107.589 123.023 -1187.22 GPRESSAVG: 2156000 656.17 158.243 100.073 165.576 544.998 116.98 105.366 117.172 -1195.36 TIMING: 2156000 CPU: 20570.5, 0.0227828/step Wall: 20570.5, 0.0227828/step, 32.2947 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2156000 6344.6398 12170.5784 5045.5791 254.6743 -113191.3671 955.8651 2.4249 0.0000 35041.0331 -53376.5724 307.0077 -88417.6055 -53195.2332 308.1706 -12359.6136 -142.3343 454719.4855 9.8780 1.9359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2156000 WRITING COORDINATES TO DCD FILE AT STEP 2156000 WRITING COORDINATES TO RESTART FILE AT STEP 2156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2156000 FINISHED WRITING RESTART VELOCITIES SMD 2156100 -17.9563 -6.62472 -16.3134 0 -0 45.3034 PRESSURE: 2156100 -11562.8 -48.7897 167.941 -48.7897 -11959.9 621.088 183.254 626.146 -13148.8 GPRESSURE: 2156100 631.081 89.2205 192.89 59.5531 478.415 543.117 84.8817 476.619 -1039.78 PRESSAVG: 2156100 660.24 116.402 74.1222 116.402 496.595 73.9491 88.9024 80.3541 -1190.69 GPRESSAVG: 2156100 659.854 135.05 69.6126 103.478 494.452 67.328 93.6476 89.9773 -1178.52 ENERGY: 2156100 6329.2670 12262.8105 4947.8459 237.2513 -113532.0742 1228.9627 3.8619 0.0000 35207.7292 -53314.3458 308.4682 -88522.0750 -53131.3681 308.1553 -12223.8397 23.2372 453743.1377 -11.2854 -8.0718 SMD 2156200 -17.6915 -6.09049 -16.7131 0 -0 183.792 PRESSURE: 2156200 -12020.3 57.4027 257.286 57.4027 -11536.6 -263.812 269.338 -251.578 -13410.2 GPRESSURE: 2156200 308.279 161.938 376.071 53.2706 686.669 -53.3362 321.827 -94.4924 -1467.69 PRESSAVG: 2156200 470.12 65.7601 30.9711 65.7601 618.906 66.1071 43.6505 76.3195 -1149.5 GPRESSAVG: 2156200 477.346 53.7828 32.5241 71.5904 625.745 67.0336 39.2711 68.536 -1156.63 ENERGY: 2156200 6329.5436 12286.1495 4943.4276 245.8568 -113501.8585 1300.5465 4.5409 0.0000 35180.9793 -53210.8144 308.2339 -88391.7937 -53032.9931 308.8215 -12322.4071 -157.5799 454524.9573 -20.1594 -17.8478 SMD 2156300 -17.3458 -5.6291 -16.4366 0 -0 87.3986 PRESSURE: 2156300 -11932.9 25.4426 -85.5923 25.4426 -11414.9 -175.493 -79.0065 -173.148 -13285.2 GPRESSURE: 2156300 440.163 179.899 -53.5865 25.1043 615.594 -43.0861 -6.72116 -106.048 -1343.29 PRESSAVG: 2156300 627.266 116.523 51.9511 116.523 587.284 -117.346 61.0819 -111.557 -1085.45 GPRESSAVG: 2156300 623.284 109.2 46.1297 116.179 591.85 -105.262 66.0257 -111.78 -1091.36 ENERGY: 2156300 6322.8395 12207.4970 5007.3207 252.1956 -113284.4823 1144.9479 3.5991 0.0000 35026.0400 -53320.0425 306.8764 -88346.0824 -53136.7611 309.3125 -12210.9964 -95.8427 454775.0985 43.0327 41.2569 SMD 2156400 -17.3605 -5.01915 -15.8152 0 0 -128.82 PRESSURE: 2156400 -11565.3 374.002 6.99265 374.002 -11795.9 -26.09 17.1844 -29.2177 -13356.3 GPRESSURE: 2156400 827.337 332.593 68.0588 180.004 459.408 -36.3763 -119.425 8.07658 -912.718 PRESSAVG: 2156400 684.216 118.393 67.7995 118.393 513.94 -82.0993 76.1572 -79.3933 -1254.2 GPRESSAVG: 2156400 681.174 133.007 71.7643 124.188 515.436 -88.1502 74.3905 -78.2073 -1244.52 ENERGY: 2156400 6385.3283 12251.9355 4976.6138 251.9319 -113623.6320 1188.2753 1.8442 0.0000 35300.7882 -53266.9147 309.2836 -88567.7028 -53081.4219 308.9476 -12239.1995 124.6756 455038.2117 -18.6806 -15.9715 SMD 2156500 -17.4862 -4.88042 -15.9669 0 0 -76.4527 PRESSURE: 2156500 -11277 -28.4171 115.691 -28.4171 -11861.9 79.5065 120.099 82.4227 -12886 GPRESSURE: 2156500 632.461 -60.0502 65.0557 -161.429 418.755 248.749 -16.002 186.084 -813.454 PRESSAVG: 2156500 573.121 114.156 58.8597 114.156 553.77 86.4461 67.5612 80.1592 -1045.62 GPRESSAVG: 2156500 579.056 108.922 56.8019 107.62 549.777 88.0579 64.4619 82.3565 -1045.39 ENERGY: 2156500 6269.1422 12186.3871 4977.2639 245.8903 -113626.3696 1365.6950 0.8437 0.0000 35227.0787 -53354.0687 308.6378 -88581.1474 -53163.9141 308.6364 -12008.3199 79.2538 455930.1624 27.0919 27.8151 SMD 2156600 -17.5128 -5.07588 -16.3347 0 -0 50.9623 PRESSURE: 2156600 -11741.9 -221.085 429.684 -221.085 -11916.9 302.652 433.688 309.755 -13588.7 GPRESSURE: 2156600 450.286 -126.46 349.366 -77.3549 608.498 150.518 197.861 139.386 -1244.27 PRESSAVG: 2156600 609.423 -26.9222 173.039 -26.9222 442.223 -1.23441 176.61 4.27213 -1111.24 GPRESSAVG: 2156600 603.34 -39.4212 176.439 -25.0712 445.396 -3.67045 184.124 8.43606 -1116.67 ENERGY: 2156600 6296.0686 12081.2218 4960.8265 256.8112 -113525.0866 1119.5003 1.5412 0.0000 35375.1931 -53433.9240 309.9354 -88809.1171 -53252.0999 308.7639 -12415.8501 -61.8301 456270.0460 -19.8644 -22.6445 SMD 2156700 -17.4263 -5.00324 -16.7602 0 -0 198.441 PRESSURE: 2156700 -11702.2 158.143 -14.6576 158.143 -12046.7 11.7178 -14.8706 18.0743 -13541.6 GPRESSURE: 2156700 179.9 174.448 40.6633 162.389 320.454 10.5052 -74.4978 137.87 -1315.93 PRESSAVG: 2156700 579.374 -40.3467 58.8607 -40.3467 547.087 21.1734 60.6012 31.704 -1160.58 GPRESSAVG: 2156700 579.093 -31.3701 59.9524 -37.1554 544.612 32.2617 54.2197 21.0804 -1155.54 ENERGY: 2156700 6368.4941 12227.0283 4975.4727 234.1570 -113550.3455 1204.3832 1.0408 0.0000 35079.9716 -53459.7978 307.3489 -88539.7694 -53277.7515 308.3209 -12430.1536 -271.8592 455247.3289 -11.3717 -10.6101 SMD 2156800 -17.3683 -4.81329 -16.6107 0 -0 146.142 PRESSURE: 2156800 -11645.5 109.146 17.8196 109.146 -11244.4 -346.241 14.4965 -330.379 -13209.5 GPRESSURE: 2156800 440.182 98.012 -96.4758 166.965 778.748 -149.795 -32.3998 -2.70255 -1236.49 PRESSAVG: 2156800 534.23 186.5 161.585 186.5 626.839 -121.429 159.167 -109.395 -1205.48 GPRESSAVG: 2156800 527.352 180.945 158.044 190.417 626.517 -126.826 165.669 -100.347 -1201.36 ENERGY: 2156800 6269.8316 12274.7211 4979.9424 261.1755 -113492.7636 1116.4585 2.4478 0.0000 35232.9572 -53355.2295 308.6893 -88588.1866 -53165.8423 308.4967 -12033.1173 -5.8534 454047.6507 -14.8042 -15.8308 SMD 2156900 -17.33 -4.59628 -16.4334 0 -0 84.1957 PRESSURE: 2156900 -11223 -27.041 -255.379 -27.041 -11765.9 -31.3238 -259.494 -21.7152 -13131.4 GPRESSURE: 2156900 1108.48 136.613 -3.61549 -34.7108 613.33 -111.913 -196.517 105.096 -1090.03 PRESSAVG: 2156900 571.071 52.325 91.442 52.325 651.222 20.0414 88.3638 32.0954 -1213.72 GPRESSAVG: 2156900 585.463 61.6844 94.6773 45.2681 648.654 19.9787 78.8907 28.1034 -1211.96 ENERGY: 2156900 6282.0172 12360.0732 5046.1052 255.8176 -113695.8246 1268.8708 1.7280 0.0000 35055.2410 -53425.9715 307.1322 -88481.2125 -53242.4052 308.2055 -12040.1231 210.5951 454209.9736 2.8579 7.3852 SMD 2157000 -17.373 -4.70743 -16.4122 0 -0 76.5056 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2157000 -11776.1 -243.457 11.2655 -243.457 -11127.5 329.915 13.2495 341.24 -12964.6 GPRESSURE: 2157000 743.542 -311.539 170.354 -300.405 1059.21 68.3139 -67.7583 223.228 -770.128 PRESSAVG: 2157000 664.146 11.4718 169.937 11.4718 456.91 -29.1784 169.573 -16.3188 -1140.58 GPRESSAVG: 2157000 661.415 8.45037 160.498 15.3055 458.716 -27.2872 175.21 -13.8099 -1144.17 TIMING: 2157000 CPU: 20593.4, 0.0229304/step Wall: 20593.4, 0.0229304/step, 32.4974 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2157000 6325.3824 12247.1232 4966.6749 251.3372 -113957.0530 1388.8692 1.3591 0.0000 35376.2064 -53400.1005 309.9443 -88776.3070 -53217.6946 308.4934 -11956.1035 344.2084 454904.1751 -6.5093 -8.0138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2157000 WRITING COORDINATES TO DCD FILE AT STEP 2157000 WRITING COORDINATES TO RESTART FILE AT STEP 2157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2157000 FINISHED WRITING RESTART VELOCITIES SMD 2157100 -17.7197 -5.0493 -16.5151 0 -0 111.892 PRESSURE: 2157100 -12243.5 42.5021 -217.415 42.5021 -12061.6 -228.982 -211.91 -207.496 -13717.8 GPRESSURE: 2157100 86.363 51.7565 -99.8928 67.1387 53.099 -161.036 -60.5231 -156.171 -1612.48 PRESSAVG: 2157100 627.756 10.743 73.4271 10.743 536.13 -9.70337 79.3464 6.6918 -1228.33 GPRESSAVG: 2157100 615.457 4.2728 82.3789 0.93384 538.58 -7.33784 74.7128 -7.23921 -1229.86 ENERGY: 2157100 6334.6397 12289.1488 5019.0567 246.5192 -113516.9711 1095.2068 1.7467 0.0000 35130.1700 -53400.4833 307.7887 -88530.6532 -53214.1778 308.4255 -12674.2977 -491.0072 455666.1210 -21.4819 -25.2750 SMD 2157200 -17.6241 -5.33321 -16.4255 0 -0 80.412 PRESSURE: 2157200 -11275.3 167.294 628.186 167.294 -11808.2 180.739 634.665 207.1 -13217.3 GPRESSURE: 2157200 896.291 311.829 396.092 209.779 577.887 35.4297 271.148 124.884 -889.924 PRESSAVG: 2157200 703.8 55.1806 149.181 55.1806 430.294 161.814 156.036 188.41 -1110.41 GPRESSAVG: 2157200 714.285 67.756 141.792 55.5029 432.06 155.738 146.83 199.084 -1108.29 ENERGY: 2157200 6272.2221 12241.3645 4985.4165 239.6072 -113712.8184 1395.5216 1.8871 0.0000 35262.6541 -53314.1453 308.9494 -88576.7994 -53128.9105 308.8372 -12100.2527 194.7513 454783.5644 7.8949 12.6840 SMD 2157300 -17.5484 -5.24713 -16.693 0 -0 172.993 PRESSURE: 2157300 -11877.3 163.716 -78.4968 163.716 -11709.4 616.152 -78.5469 636.475 -13375 GPRESSURE: 2157300 617.928 177.362 -219.273 155.553 743.47 406.706 -230.458 362.436 -1207.81 PRESSAVG: 2157300 688.03 128.858 78.8019 128.858 466.598 94.8973 82.1943 117.54 -1204.66 GPRESSAVG: 2157300 687.832 132.321 90.8577 131.702 467.947 94.3965 86.3663 115.49 -1205.76 ENERGY: 2157300 6292.2453 12324.2937 4998.5973 269.3242 -113361.2215 1202.3131 1.2223 0.0000 34950.0258 -53323.1998 306.2104 -88273.2256 -53140.3078 308.7769 -12320.5716 51.1946 455270.6894 -16.6783 -16.6596 SMD 2157400 -17.3158 -5.07286 -16.3622 0 -0 57.7451 PRESSURE: 2157400 -11910.8 521.107 26.8726 521.107 -11515.3 252.089 35.2439 248.176 -13069.7 GPRESSURE: 2157400 562.286 454.023 -28.6436 435.307 677.964 141.97 209.452 116.611 -1144.47 PRESSAVG: 2157400 525.802 66.361 111.574 66.361 644.684 146.041 115.392 155.637 -1146 GPRESSAVG: 2157400 527.287 42.8068 103.385 72.0052 638.924 145.581 126.276 156.675 -1144.03 ENERGY: 2157400 6321.6359 12316.5662 5003.5442 247.5352 -113735.7912 1255.6391 1.3567 0.0000 35265.3704 -53324.1436 308.9732 -88589.5139 -53133.1466 308.2413 -12165.2916 31.9272 455083.2624 8.1608 7.3945 SMD 2157500 -16.998 -5.11743 -16.5131 0 -0 109.806 PRESSURE: 2157500 -12019 235.813 -152.289 235.813 -11036.3 304.702 -148.387 303.893 -13127.2 GPRESSURE: 2157500 482.594 87.6904 4.14545 49.7559 842.675 137.138 134.626 132.27 -1190.95 PRESSAVG: 2157500 405.062 81.1533 85.0331 81.1533 693.926 56.9454 91.8219 52.8244 -1094.41 GPRESSAVG: 2157500 411.53 101.107 86.6281 73.3626 696.211 54.9605 85.5861 49.1992 -1101.26 ENERGY: 2157500 6315.5097 12188.0040 5048.4892 245.2779 -113533.2765 1320.8645 1.0626 0.0000 35181.5853 -53232.4832 308.2392 -88414.0685 -53055.7045 308.7798 -12060.8388 44.7728 455655.8903 1.5244 2.1597 SMD 2157600 -17.252 -5.60188 -16.4383 0 -0 83.4862 PRESSURE: 2157600 -12087.7 468.101 127.448 468.101 -11408.4 40.0152 134.965 38.5483 -12833.2 GPRESSURE: 2157600 471.678 363.431 119.319 323.174 456.835 -24.1293 47.8143 37.8689 -858.983 PRESSAVG: 2157600 485.596 146.063 111.195 146.063 715.829 114.065 117.406 113.128 -1138.12 GPRESSAVG: 2157600 480.347 149.397 106.9 151.353 721.514 130.952 121.799 118.698 -1145.49 ENERGY: 2157600 6374.0420 12203.4503 4982.0668 246.9049 -113657.4303 1347.4657 1.9023 0.0000 35212.8189 -53288.7794 308.5128 -88501.5983 -53105.1274 308.8758 -12109.7616 23.1767 455335.9101 21.1017 18.7899 SMD 2157700 -17.0642 -5.50468 -16.5152 0 -0 109.849 PRESSURE: 2157700 -12376.1 283.35 -367.73 283.35 -11651 367.584 -359.893 367.374 -13420.9 GPRESSURE: 2157700 268.339 -162.366 -342.376 29.9924 691.904 300.009 -197.015 350.405 -1338.94 PRESSAVG: 2157700 536.778 171.692 -24.9075 171.692 678.039 19.2648 -17.1817 18.1494 -1174.32 GPRESSAVG: 2157700 539.02 159.803 -13.3541 172.435 674.465 1.34286 -26.5989 18.7693 -1167.85 ENERGY: 2157700 6378.9218 12225.2852 5072.7889 276.8845 -113715.7983 1238.1397 1.3862 0.0000 35158.1918 -53364.2002 308.0342 -88522.3920 -53179.2176 308.5262 -12482.6520 -126.2333 454653.2032 13.4984 15.2102 SMD 2157800 -17.1131 -5.27907 -16.3123 0 -0 39.0177 PRESSURE: 2157800 -11965.7 243.142 -205.08 243.142 -11689.5 -110.405 -198.908 -115.371 -13978 GPRESSURE: 2157800 380.535 -15.3791 94.3795 39.1418 799.758 -191.931 73.0013 -105.825 -1685.88 PRESSAVG: 2157800 592.39 55.8574 -73.1163 55.8574 585.808 35.8501 -67.6477 34.0731 -1149.8 GPRESSAVG: 2157800 583.236 58.1416 -85.5489 45.7846 596.99 37.8862 -46.5603 32.1328 -1145.03 ENERGY: 2157800 6444.8099 12305.3252 5025.1592 257.3243 -113439.0747 916.3716 0.8518 0.0000 35020.2033 -53469.0294 306.8252 -88489.2326 -53295.5714 308.5476 -12544.4244 -168.5298 454679.9560 9.4653 11.7310 SMD 2157900 -16.7322 -5.13318 -16.676 0 -0 165.027 PRESSURE: 2157900 -12034.6 256.813 172.58 256.813 -11471.7 -141.202 178.67 -132.364 -13503.5 GPRESSURE: 2157900 564.858 184.895 187.163 -2.0502 626.592 3.53292 161.876 -93.4989 -1334.04 PRESSAVG: 2157900 587.977 76.8761 -68.5039 76.8761 666.97 41.6701 -61.8693 42.6209 -1280.11 GPRESSAVG: 2157900 590.479 74.352 -56.8434 93.6847 657.6 44.7401 -67.0395 43.2067 -1282.53 ENERGY: 2157900 6384.2293 12208.6770 5016.9665 261.5540 -113400.1299 1099.6028 1.6861 0.0000 34904.8979 -53522.5163 305.8150 -88427.4141 -53345.4160 307.6181 -12336.6197 -47.5299 454705.4598 -8.3884 -11.4848 SMD 2158000 -16.2697 -5.65411 -16.6338 0 -0 150.001 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2158000 -12049 -61.3801 106.506 -61.3801 -11532.4 48.7513 118.859 49.0885 -13110 GPRESSURE: 2158000 563.263 -166.731 194.614 67.835 840.164 168.312 50.5499 265.123 -696.166 PRESSAVG: 2158000 533.127 123.592 -18.7971 123.592 684.901 16.4491 -10.5967 21.3749 -1237.61 GPRESSAVG: 2158000 538.523 131.587 -18.5472 108.381 688.113 13.1512 -17.6343 27.1796 -1236.12 TIMING: 2158000 CPU: 20616.3, 0.0228613/step Wall: 20616.3, 0.0228613/step, 32.3932 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2158000 6326.0529 12317.8448 4952.7504 250.9760 -113699.8961 1246.7297 2.0558 0.0000 35029.5759 -53573.9105 306.9074 -88603.4864 -53391.0347 307.7132 -12230.4676 235.7538 454619.6321 -6.5275 -3.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2158000 WRITING COORDINATES TO DCD FILE AT STEP 2158000 WRITING COORDINATES TO RESTART FILE AT STEP 2158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2158000 FINISHED WRITING RESTART VELOCITIES SMD 2158100 -16.0817 -5.68154 -16.6821 0 -0 166.427 PRESSURE: 2158100 -12315.5 196.052 6.13579 196.052 -11268.1 91.8776 18.1586 89.5121 -13298.1 GPRESSURE: 2158100 254.085 183.625 22.5367 158.132 805.338 140.9 187.575 91.114 -1234.93 PRESSAVG: 2158100 535.426 34.9842 19.7703 34.9842 682.882 1.0306 32.9591 2.72677 -1185.64 GPRESSAVG: 2158100 528.198 32.342 16.8793 40.227 679.136 -0.253764 28.6746 -2.88391 -1186.18 ENERGY: 2158100 6357.7303 12149.5586 4990.4894 257.7282 -113575.3434 1313.4914 2.5764 0.0000 34897.1992 -53606.5699 305.7476 -88503.7691 -53424.4911 306.9915 -12293.9075 -58.5028 455115.3795 10.8907 7.0496 SMD 2158200 -16.7929 -5.33159 -16.6996 0 -0 172.185 PRESSURE: 2158200 -11755.4 -115.281 63.2035 -115.281 -11351.6 102.247 67.2423 96.8528 -13290.5 GPRESSURE: 2158200 483.321 58.5017 93.4184 130.925 528.671 119.842 182.748 115.353 -1577.67 PRESSAVG: 2158200 428.117 53.439 79.6774 53.439 640.228 126.556 89.7527 121.12 -1079.5 GPRESSAVG: 2158200 430.706 67.84 76.6975 51.562 635.613 123.646 99.9589 118.779 -1092.11 ENERGY: 2158200 6375.6732 12215.5608 5040.1305 248.0545 -113256.8857 943.3372 0.7241 0.0000 34821.6250 -53611.7804 305.0854 -88433.4054 -53425.7849 306.5667 -12132.4752 -188.5601 454775.3718 -3.7188 -8.5960 SMD 2158300 -17.0036 -4.96391 -16.7441 0 -0 187.287 PRESSURE: 2158300 -11719 -360.929 213.943 -360.929 -11720.9 -97.9487 213.458 -93.8845 -13157.8 GPRESSURE: 2158300 902.716 -111.631 254.525 -45.1061 802.019 73.7352 147.695 -116.686 -1124.84 PRESSAVG: 2158300 477.76 113.417 -5.10527 113.417 682.081 -1.98531 -2.94791 0.184467 -1145.91 GPRESSAVG: 2158300 485.036 97.658 -0.636065 116.825 687.912 1.25423 -15.7583 1.80379 -1141.3 ENERGY: 2158300 6344.9426 12098.3757 5023.0251 247.2643 -113497.8867 1173.6918 0.3259 0.0000 35077.5678 -53532.6935 307.3278 -88610.2613 -53344.4896 306.8311 -12199.2599 193.2973 454461.1552 4.6445 10.5481 SMD 2158400 -17.4176 -5.06417 -16.4118 0 -0 71.4776 PRESSURE: 2158400 -11721.4 -380.588 -134.118 -380.588 -11458.5 221.103 -125.441 221.096 -13359.5 GPRESSURE: 2158400 416.521 -231.387 -156.135 -284.211 491.37 110.324 -177.778 72.2397 -1269.11 PRESSAVG: 2158400 567.698 85.0075 129.001 85.0075 526.981 135.58 134.705 139.445 -1202.59 GPRESSAVG: 2158400 561.194 80.5021 127.657 75.3989 526.175 126.744 143.549 146.974 -1193.34 ENERGY: 2158400 6363.0630 12301.9890 5006.5234 242.3666 -113733.4122 1397.3998 1.1795 0.0000 34991.2978 -53429.5932 306.5720 -88420.8910 -53247.4341 307.0802 -12179.8112 -120.4075 454002.4887 -35.9699 -35.3236 SMD 2158500 -17.4334 -4.96807 -16.5617 0 -0 123.227 PRESSURE: 2158500 -11598.2 -333.242 127.933 -333.242 -11471.5 139.132 139.557 142.547 -13948.5 GPRESSURE: 2158500 730.067 -194.358 -98.2176 -247.475 489.274 -67.1961 215.915 90.653 -1724.13 PRESSAVG: 2158500 720.552 -7.89724 90.079 -7.89724 566.317 93.371 99.1242 95.8579 -1293.19 GPRESSAVG: 2158500 710.831 -11.5712 93.4056 -2.80523 562.994 105.12 98.3675 82.8123 -1297.01 ENERGY: 2158500 6349.5958 12088.4695 5007.2359 242.9240 -113623.7271 1306.8424 2.0546 0.0000 35126.4514 -53500.1536 307.7561 -88626.6050 -53307.5452 308.2717 -12339.4111 -168.2639 455449.6222 -2.1073 -7.7291 SMD 2158600 -17.6241 -4.74163 -16.5556 0 -0 120.747 PRESSURE: 2158600 -11319 -35.1227 297.888 -35.1227 -11389.7 71.0449 311.429 74.534 -12985 GPRESSURE: 2158600 837.2 84.8032 353.161 6.63494 746.87 26.9457 351.654 28.4542 -949.057 PRESSAVG: 2158600 700.287 59.2668 131.254 59.2668 598.168 16.7958 145.999 18.569 -1294.57 GPRESSAVG: 2158600 720.3 72.8501 114.156 60.6283 593.99 7.52041 148.191 26.383 -1294 ENERGY: 2158600 6121.5652 12306.1144 5025.9629 262.7605 -113554.0049 1199.2370 0.6344 0.0000 35079.2032 -53558.5273 307.3422 -88637.7304 -53366.7122 307.4300 -11897.9307 211.6706 455457.0830 1.2934 6.7639 SMD 2158700 -17.3425 -5.41937 -16.4702 0 -0 90.7464 PRESSURE: 2158700 -11515.5 149.309 -244.591 149.309 -11360.7 157.832 -236.439 162.496 -13248.3 GPRESSURE: 2158700 439.151 80.0967 -86.2384 73.8022 455.968 -7.75549 -176.917 200.694 -1224.56 PRESSAVG: 2158700 552.754 59.4218 22.5192 59.4218 569.335 80.6968 32.3059 86.2142 -1196.49 GPRESSAVG: 2158700 550.644 52.0866 37.1911 71.0835 581.334 85.4426 30.2923 93.7354 -1202.31 ENERGY: 2158700 6410.9390 12239.5404 5009.9669 250.6548 -113814.5055 1339.3149 0.5186 0.0000 35007.0267 -53556.5442 306.7098 -88563.5709 -53372.8990 307.3030 -12041.5173 -109.8128 455261.4436 -24.8010 -23.4434 SMD 2158800 -16.6921 -6.14055 -16.3236 0 -0 39.4801 PRESSURE: 2158800 -11067.4 308.257 33.0963 308.257 -11457 404.656 43.6719 405.296 -13546.5 GPRESSURE: 2158800 1091.27 109.739 193.463 173.829 819.833 443.394 29.7411 261.313 -1335.19 PRESSAVG: 2158800 668.306 125.694 32.8936 125.694 664.069 97.8592 41.3316 101.18 -1221.26 GPRESSAVG: 2158800 658.978 132.04 40.4821 120.135 662.061 100.551 29.9555 95.0408 -1216.95 ENERGY: 2158800 6349.6740 12279.0611 4994.8569 253.3051 -113841.1316 1319.7655 0.9868 0.0000 35121.2484 -53522.2338 307.7105 -88643.4821 -53334.0771 307.2003 -12023.6325 191.9721 454897.0161 37.0385 34.6963 SMD 2158900 -16.2808 -5.9428 -16.5135 0 -0 105.086 PRESSURE: 2158900 -11932.6 -314.991 -51.5371 -314.991 -11396.9 283.815 -34.0669 284.593 -13299.5 GPRESSURE: 2158900 425.762 -125.635 34.2022 -225.672 397.749 92.2323 90.8537 59.7421 -1292.16 PRESSAVG: 2158900 614.793 100.326 2.05599 100.326 567.107 163.582 15.8852 162.412 -1170.06 GPRESSAVG: 2158900 624.422 106.938 -10.0161 93.2338 565.64 158.238 30.7487 161.678 -1172.43 ENERGY: 2158900 6286.3052 12248.6264 4923.1832 252.0016 -113294.7717 1012.0298 1.7495 0.0000 35044.8157 -53526.0603 307.0409 -88570.8760 -53339.9081 307.6547 -12209.6409 -156.2152 455635.9591 3.9467 5.8780 SMD 2159000 -16.6591 -5.56689 -16.2802 0 -0 23.6756 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2159000 -11975.3 44.2037 -185.981 44.2037 -11482.4 163.225 -168.256 169.117 -13597.8 GPRESSURE: 2159000 465.838 144.026 26.5294 83.811 426.733 100.956 -228.511 53.104 -1443.6 PRESSAVG: 2159000 535.947 14.3234 2.70882 14.3234 640.753 123.636 20.7497 126.341 -1202.56 GPRESSAVG: 2159000 539.057 8.45139 7.16503 15.0438 638.112 126.52 10.9111 122.984 -1196.33 TIMING: 2159000 CPU: 20639.2, 0.0228969/step Wall: 20639.2, 0.0228969/step, 32.4373 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2159000 6280.8772 12086.5325 4974.8434 241.9281 -113629.5329 1283.4576 1.7829 0.0000 35243.2738 -53516.8374 308.7796 -88760.1113 -53330.2286 307.7276 -12351.8179 -183.6770 454851.2307 -8.6190 -6.3872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2159000 WRITING COORDINATES TO DCD FILE AT STEP 2159000 WRITING COORDINATES TO RESTART FILE AT STEP 2159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2159000 FINISHED WRITING RESTART VELOCITIES SMD 2159100 -17.2361 -5.60233 -15.9413 0 0 -94.3803 PRESSURE: 2159100 -12277.7 37.2821 -247.9 37.2821 -11824.8 515.985 -231.678 528.236 -13583.4 GPRESSURE: 2159100 512.137 -16.8812 -326.63 134.147 605.821 419.602 -19.2931 365.878 -1302.35 PRESSAVG: 2159100 573.676 73.8064 31.2434 73.8064 756.038 165.774 48.018 176.536 -1272.91 GPRESSAVG: 2159100 565.149 70.3474 25.0689 66.0495 762.985 168.757 52.3457 177.944 -1275.25 ENERGY: 2159100 6427.1034 12187.7997 4977.6126 249.8449 -113671.9589 1260.8087 1.2865 0.0000 35033.6671 -53533.8359 306.9432 -88567.5030 -53348.0196 308.3960 -12561.9715 -61.4630 454663.9891 18.9356 17.6269 SMD 2159200 -17.0238 -5.39212 -16.6932 0 -0 166.472 PRESSURE: 2159200 -12130.1 -280.146 -107.177 -280.146 -11994.7 511.905 -97.8799 529.241 -13630.8 GPRESSURE: 2159200 548.706 -111.777 -498.523 -211.736 377.284 272.572 -178.086 376.055 -1279.25 PRESSAVG: 2159200 586.492 50.0098 99.1172 50.0098 665.672 147.597 113.858 161.415 -1254.36 GPRESSAVG: 2159200 592.501 45.6188 104.041 53.9588 653.881 153.961 116.759 155.768 -1251.69 ENERGY: 2159200 6363.5922 12209.4669 4907.3723 251.4386 -113476.1876 1138.3542 1.9602 0.0000 35119.2209 -53484.7825 307.6928 -88604.0033 -53304.7692 308.6483 -12585.2024 -117.7519 454522.2044 -0.7302 -1.7709 LDB: ============= START OF LOAD BALANCING ============== 20651.4 LDB: ============== END OF LOAD BALANCING =============== 20651.4 SMD 2159300 -17.4095 -5.48365 -16.4615 0 -0 85.6334 PRESSURE: 2159300 -11979.4 378.653 270.033 378.653 -11890.8 599.575 278.097 615.466 -13570.4 GPRESSURE: 2159300 278.593 433.372 -61.8745 341.804 155.921 501.835 101.457 427.263 -1569.16 PRESSAVG: 2159300 560.958 0.0254812 143.529 0.0254812 724.356 184.319 151.578 200.41 -1207.67 GPRESSAVG: 2159300 553.219 11.3592 126.551 3.48798 721.948 174.29 152.124 206.526 -1211.21 ENERGY: 2159300 6378.6864 12317.6121 4916.9133 262.7703 -113484.6493 1113.1429 1.1784 0.0000 34965.1435 -53529.2024 306.3428 -88494.3458 -53351.9259 308.1636 -12480.2013 -378.2166 455159.8090 25.8827 21.3200 LDB: ============= START OF LOAD BALANCING ============== 20653.7 LDB: TIME 20653.7 LOAD: AVG 1.50972 MAX 1.54368 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2263 LDB: TIME 20653.7 LOAD: AVG 1.50972 MAX 1.54368 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2263 LDB: ============== END OF LOAD BALANCING =============== 20653.7 SMD 2159400 -17.699 -5.26088 -16.3294 0 -0 39.409 PRESSURE: 2159400 -11948.9 9.99368 78.1928 9.99368 -10485.1 -454.521 86.9168 -438.243 -12828.9 GPRESSURE: 2159400 691.187 -78.4974 35.6689 3.54687 1356.48 -206.617 -59.6218 -131.513 -565.733 PRESSAVG: 2159400 518.987 42.3688 -21.4479 42.3688 752.055 132.659 -13.078 149.442 -1266.92 GPRESSAVG: 2159400 523.005 36.5143 2.58476 39.4695 754.866 137.658 -15.2079 152.648 -1264.72 ENERGY: 2159400 6311.6511 12161.2210 4979.3613 244.4313 -113654.1379 1351.8602 1.3356 0.0000 34986.6197 -53617.6577 306.5310 -88604.2774 -53432.6740 307.8012 -11754.3261 493.9776 455897.4435 1.3734 4.3836 SMD 2159500 -17.4023 -4.50116 -16.7164 0 -0 173.482 PRESSURE: 2159500 -12380.1 315.328 -426.858 315.328 -11487.3 96.2795 -424.862 113.121 -13517.6 GPRESSURE: 2159500 -139.739 110.826 -234.29 14.7268 208.79 110.323 -114.636 94.6115 -1374.41 PRESSAVG: 2159500 437.641 29.3943 16.86 29.3943 800.209 85.4084 25.1736 99.5222 -1349.9 GPRESSAVG: 2159500 436.71 14.7378 8.74815 33.5328 797.009 83.6106 39.4229 95.7557 -1348.01 ENERGY: 2159500 6381.4273 12158.6844 5003.8488 258.9224 -113446.6582 1203.3958 0.9611 0.0000 34806.9493 -53632.4691 304.9568 -88439.4184 -53436.6606 306.7541 -12461.6750 -435.1199 455278.5601 -37.3484 -38.0958 SMD 2159600 -17.6282 -4.78348 -16.4381 0 -0 76.4563 PRESSURE: 2159600 -11329.8 304.206 140.355 304.206 -11453.8 285.977 147.847 311.664 -13451.5 GPRESSURE: 2159600 672.964 111.932 -4.59625 28.0664 639.594 123.997 23.7834 217.05 -1387.32 PRESSAVG: 2159600 612.509 89.0008 -15.2556 89.0008 598.444 73.4865 5.48534 83.4546 -1181.12 GPRESSAVG: 2159600 608.678 95.1792 -11.867 86.6045 608.607 76.6638 -5.35296 79.1218 -1188.28 ENERGY: 2159600 6285.0522 12190.6700 4994.3243 248.5185 -113465.3304 1143.8875 1.9024 0.0000 34941.4394 -53659.5360 306.1352 -88600.9754 -53468.3974 307.0799 -12078.3829 -24.9218 454934.6909 9.9454 9.6680 SMD 2159700 -16.7219 -5.53114 -15.9092 0 0 -107.619 PRESSURE: 2159700 -10973.5 -102.357 294.88 -102.357 -11075.9 14.0516 308.913 32.6796 -12908.1 GPRESSURE: 2159700 1193.63 -61.0546 189.113 -107.057 1184.37 8.46777 111.305 -58.9255 -592.85 PRESSAVG: 2159700 714.106 124.065 118.499 124.065 596.878 51.2326 129.655 79.6336 -1291.19 GPRESSAVG: 2159700 715.582 126.185 115.536 116.09 593.449 38.0148 119.244 94.521 -1283.6 ENERGY: 2159700 6304.6560 12250.2566 5011.0357 250.3208 -113668.6414 1193.0840 1.6450 0.0000 35074.3994 -53583.2438 307.3001 -88657.6433 -53397.9294 307.1014 -11652.5129 595.0485 452968.3090 6.5975 8.4785 SMD 2159800 -16.8845 -5.57978 -16.3403 0 -0 41.8058 PRESSURE: 2159800 -11939.6 438.148 152.989 438.148 -11830.7 -163.503 162.704 -150.127 -13733 GPRESSURE: 2159800 497.018 143.801 135.337 40.7225 408.868 -171.215 91.3333 -1.2042 -1671.8 PRESSAVG: 2159800 661.896 92.2373 19.1933 92.2373 645.962 -45.194 33.5132 -28.4106 -1350.91 GPRESSAVG: 2159800 668.979 92.6882 20.9237 96.6732 643.68 -26.0221 42.5792 -29.8697 -1351.06 ENERGY: 2159800 6269.7778 12042.3426 5057.8143 236.3448 -113187.0679 1005.4716 1.0543 0.0000 34995.6678 -53578.5947 306.6103 -88574.2625 -53393.2750 306.9724 -12501.0853 -255.3048 454793.0687 -14.3496 -12.8013 SMD 2159900 -17.831 -4.80364 -16.746 0 -0 182.374 PRESSURE: 2159900 -11354 163.151 -75.2567 163.151 -11486.8 -136.792 -46.4609 -136.926 -13197.2 GPRESSURE: 2159900 1028 -27.2367 -87.8651 119.255 1016.67 -114.268 -78.1347 -81.049 -968.851 PRESSAVG: 2159900 783.337 124.483 100.703 124.483 419.259 70.6325 109.643 79.7509 -1213.64 GPRESSAVG: 2159900 779.4 110.586 103.944 130.243 425.58 63.6768 114.066 78.1969 -1225.59 ENERGY: 2159900 6227.1291 12183.6370 5045.1138 256.0009 -113530.8024 1263.9600 1.6968 0.0000 35002.5502 -53550.7146 306.6706 -88553.2647 -53361.2876 306.8501 -12012.6379 358.6061 454003.5016 -3.6803 -6.8687 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2160000 -17.5009 -4.57307 -16.7651 0 -0 188.655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2160000 -11627.1 664.294 95.912 664.294 -11284.1 168.53 110.192 184.166 -13690.3 GPRESSURE: 2160000 989.354 332.767 78.5168 281.774 1061.61 85.4817 5.80901 116.583 -1051.28 PRESSAVG: 2160000 697.412 137.983 -26.7948 137.983 570.949 -94.4441 -1.92346 -86.798 -1223.71 GPRESSAVG: 2160000 684.868 137.652 -17.1642 137.221 574.862 -97.2229 -6.59568 -87.4461 -1213.61 TIMING: 2160000 CPU: 20662.1, 0.0229416/step Wall: 20662.1, 0.0229416/step, 32.4942 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160000 6192.5641 12229.6187 5008.8825 253.1724 -113879.4955 1404.4679 3.1272 0.0000 35175.0085 -53612.6543 308.1815 -88787.6628 -53423.7024 307.5367 -12200.4970 333.2302 453198.7352 14.8832 15.3739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2160000 WRITING COORDINATES TO DCD FILE AT STEP 2160000 WRITING COORDINATES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART VELOCITIES SMD 2160100 -17.5502 -4.9662 -16.3151 0 -0 32.0022 PRESSURE: 2160100 -11549.6 386.458 229.44 386.458 -11803.6 424.233 240.12 439.507 -13393 GPRESSURE: 2160100 567.974 336.951 -14.3965 177.825 464.751 404.56 48.454 284.792 -1240.89 PRESSAVG: 2160100 619.216 93.6523 -0.300085 93.6523 580.874 15.4427 8.52044 29.7564 -1202.22 GPRESSAVG: 2160100 628.383 110.916 -20.078 103.743 574.86 18.314 2.71457 29.669 -1206.18 ENERGY: 2160100 6324.0474 12166.3313 5023.3339 241.2007 -113554.8098 1128.6670 2.4291 0.0000 35020.6148 -53648.1857 306.8288 -88668.8004 -53467.8201 306.7300 -12248.7427 -69.3872 453736.0009 -0.7089 -0.9800 SMD 2160200 -16.9737 -5.27241 -16.0737 0 0 -52.2236 PRESSURE: 2160200 -11793.3 237.767 422.341 237.767 -12351.7 -83.2519 436.173 -73.3938 -13602.6 GPRESSURE: 2160200 353.482 -50.8291 278.753 148.252 197.085 -45.3443 145.843 -144.415 -1518 PRESSAVG: 2160200 658.36 141.334 97.9152 141.334 551.666 50.8328 109.399 66.9661 -1142.89 GPRESSAVG: 2160200 658.575 134.379 105.585 140.258 555.939 50.2553 113.062 65.2497 -1147.4 ENERGY: 2160200 6391.5961 12108.3631 5107.4629 254.5178 -113513.0913 991.9330 2.1328 0.0000 34948.2544 -53708.8312 306.1949 -88657.0856 -53529.1830 307.1817 -12582.5466 -322.4791 453948.6227 22.3773 22.3695 SMD 2160300 -16.5727 -5.54822 -15.8568 0 0 -127.916 PRESSURE: 2160300 -11820.5 -81.9124 503.767 -81.9124 -11814.5 10.0791 520.159 23.144 -13180.7 GPRESSURE: 2160300 598.347 69.7451 369.605 56.4582 836.412 -7.91275 302.936 -40.5415 -983.95 PRESSAVG: 2160300 700.181 151.703 49.4056 151.703 649.703 21.3732 64.4133 32.0693 -1259.74 GPRESSAVG: 2160300 697.605 153.187 51.2922 144.365 645.82 22.6885 61.2917 32.6348 -1253.5 ENERGY: 2160300 6317.5565 12173.0017 5093.1262 237.5202 -114082.4336 1392.6030 2.2369 0.0000 35104.7273 -53761.6617 307.5658 -88866.3890 -53576.6713 307.2013 -12271.9030 150.2698 453364.3739 30.0488 29.9757 SMD 2160400 -16.385 -5.49499 -16.0554 0 0 -59.273 PRESSURE: 2160400 -10787.2 234.891 390.229 234.891 -10911.7 57.7746 400.946 71.7992 -13305.5 GPRESSURE: 2160400 1064.85 246.354 217.906 107.577 1221.67 75.8992 374.425 104.931 -1027.16 PRESSAVG: 2160400 659.803 182.21 196.476 182.21 686.982 36.1691 210.185 47.1067 -1400.5 GPRESSAVG: 2160400 650.904 184.131 188.557 184.365 685.379 30.1498 207.648 49.7079 -1395.85 ENERGY: 2160400 6287.2822 12168.8221 5091.2795 234.2110 -113514.2111 1223.2109 2.2532 0.0000 34733.9605 -53773.1917 304.3174 -88507.1522 -53596.7132 306.3736 -11668.1368 419.7869 453800.1681 -17.9038 -19.8546 SMD 2160500 -16.3801 -5.53224 -16.5872 0 -0 125.131 PRESSURE: 2160500 -11366.8 416.2 70.9836 416.2 -12087.9 -207.081 85.7569 -192.916 -13575.1 GPRESSURE: 2160500 566.171 229.754 -37.0149 195.544 290.432 -185.049 100.006 -164.43 -1494.1 PRESSAVG: 2160500 730.437 190.212 167.002 190.212 645.927 33.485 179.354 45.4781 -1345.67 GPRESSAVG: 2160500 741.59 186.342 170.049 182.798 649.554 33.3656 181.818 43.4374 -1349.29 ENERGY: 2160500 6334.3181 12105.1141 5022.1632 246.9448 -113721.9664 1274.0970 2.2859 0.0000 35020.1785 -53716.8649 306.8250 -88737.0434 -53535.4801 306.3441 -12343.2622 -212.4978 454179.4180 10.2319 13.9511 SMD 2160600 -16.0989 -5.50963 -16.9915 0 -0 265.226 PRESSURE: 2160600 -11607.5 35.148 14.8675 35.148 -11573.4 -169.711 23.1385 -150.508 -13154.7 GPRESSURE: 2160600 670.186 212.978 23.0348 -75.2558 962.045 -154.606 38.5446 -159.713 -750.985 PRESSAVG: 2160600 612.718 144.347 77.1319 144.347 640.022 28.8442 88.3307 47.0437 -1357.57 GPRESSAVG: 2160600 622.255 140.304 80.4744 149.712 642.114 32.2293 92.7474 49.09 -1357.76 ENERGY: 2160600 6177.4335 12121.3666 5003.8992 258.2114 -113320.3477 1060.3340 3.2613 0.0000 34988.6347 -53707.2069 306.5487 -88695.8416 -53529.0913 306.3912 -12111.8820 293.7485 453878.3953 -34.9435 -31.1292 SMD 2160700 -16.1185 -5.5475 -16.8377 0 -0 211.463 PRESSURE: 2160700 -11769.6 128.575 64.1376 128.575 -11712.6 308.284 74.1209 319.538 -13745.9 GPRESSURE: 2160700 627.868 155.971 -36.4558 368.567 728.793 194.057 -124.048 121.774 -1326.15 PRESSAVG: 2160700 558.728 99.4925 98.1677 99.4925 680.958 -11.5305 106.901 2.92036 -1221.61 GPRESSAVG: 2160700 554.543 106.59 97.8046 103.341 677.522 -3.10023 108.725 -7.63568 -1222.91 ENERGY: 2160700 6260.3328 12259.3781 5004.8790 228.8115 -113589.6816 1112.1090 2.1625 0.0000 35033.8241 -53688.1847 306.9446 -88722.0088 -53500.5527 306.5590 -12409.3662 10.1714 454259.1715 6.0249 3.0515 SMD 2160800 -16.8911 -5.55194 -16.429 0 -0 69.1274 PRESSURE: 2160800 -12052.4 -17.9843 98.4069 -17.9843 -12094.6 226.801 120.193 231.02 -13864.1 GPRESSURE: 2160800 247.298 32.8716 -87.8558 158.324 273.207 123.495 15.4622 88.2214 -1678.46 PRESSAVG: 2160800 614.573 197.679 38.4327 197.679 629.696 119.306 55.2028 126.409 -1217.03 GPRESSAVG: 2160800 612.628 193.449 37.235 201.4 625.391 109.04 46.9529 128.377 -1217.84 ENERGY: 2160800 6347.4357 12085.5211 5108.6564 238.9135 -113282.1454 954.4064 3.0210 0.0000 34783.4158 -53760.7756 304.7507 -88544.1913 -53580.4404 306.3797 -12670.3691 -385.9868 455159.9349 9.0780 6.7250 SMD 2160900 -16.8069 -5.29815 -16.3819 0 -0 52.4098 PRESSURE: 2160900 -11606.5 214.433 -52.5834 214.433 -11662.3 340.178 -44.8152 346.809 -13216.8 GPRESSURE: 2160900 936.927 -35.1827 -93.176 172.494 745.081 228.905 -99.1384 376.31 -1032.35 PRESSAVG: 2160900 695.923 120.58 21.536 120.58 544.973 14.4933 36.1437 18.3805 -1259.87 GPRESSAVG: 2160900 696.142 115.972 22.3879 107.623 549.525 17.3325 41.6163 11.7073 -1255.03 ENERGY: 2160900 6298.7505 12143.8033 5028.4096 232.7714 -113639.1882 1266.7357 1.0748 0.0000 34937.5158 -53730.1272 306.1008 -88667.6429 -53549.7677 306.6418 -12161.8694 216.5518 454870.7325 -6.3245 -3.1220 SMD 2161000 -16.7424 -5.55759 -16.4365 0 -0 71.0279 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2161000 -10894.9 210.218 -18.233 210.218 -11122.4 55.2661 -8.90352 61.9977 -12656.4 GPRESSURE: 2161000 1277.12 105.034 20.5891 109.965 1202.24 137.424 -2.29417 -22.8221 -355.73 PRESSAVG: 2161000 627.595 126.71 55.3661 126.71 585.828 -22.1671 64.1465 -19.0122 -1144.57 GPRESSAVG: 2161000 615.643 131.961 63.6323 127.987 582.251 -23.278 54.1266 -8.66871 -1142.46 TIMING: 2161000 CPU: 20685.1, 0.0229133/step Wall: 20685.1, 0.0229133/step, 32.4477 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2161000 6356.9832 12163.5861 4985.2230 237.1519 -113591.7158 1219.1646 1.6701 0.0000 34944.7775 -53683.1594 306.1644 -88627.9370 -53504.2560 306.3691 -11557.9045 707.8758 454539.9853 22.9509 18.4794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2161000 WRITING COORDINATES TO DCD FILE AT STEP 2161000 WRITING COORDINATES TO RESTART FILE AT STEP 2161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2161000 FINISHED WRITING RESTART VELOCITIES SMD 2161100 -16.5747 -5.42938 -16.4569 0 -0 77.7775 PRESSURE: 2161100 -11335.7 415.731 -200.842 415.731 -11293.5 -408.038 -187.255 -400.238 -13391.3 GPRESSURE: 2161100 740.888 276.968 -36.1688 313.887 739.818 -50.7632 -175.364 -189.434 -1141.86 PRESSAVG: 2161100 583.372 62.2009 -18.5128 62.2009 545.685 37.7927 -6.8865 44.8999 -1105.51 GPRESSAVG: 2161100 586.666 70.7638 -19.3605 66.0094 550.6 45.8602 0.0522767 42.5442 -1113.52 ENERGY: 2161100 6361.1554 12200.8679 5025.6666 251.7950 -113681.5182 1370.4729 2.0715 0.0000 34841.7088 -53627.7801 305.2614 -88469.4889 -53441.9766 307.0213 -12006.8318 112.9478 455661.3606 7.8497 7.9162 SMD 2161200 -16.814 -5.16119 -16.01 0 0 -77.8146 PRESSURE: 2161200 -11926.8 160.518 85.2256 160.518 -11621.9 265.468 106.905 271.46 -13503.7 GPRESSURE: 2161200 464.641 152.669 173.695 249.589 357.827 371.84 54.6635 217.566 -1494.63 PRESSAVG: 2161200 647.612 90.355 17.1427 90.355 682.668 42.0862 36.2817 50.0834 -1288.77 GPRESSAVG: 2161200 661.011 81.5346 17.5907 96.4616 665.965 40.1317 36.659 49.6054 -1278.28 ENERGY: 2161200 6251.3606 12114.3023 5080.3592 232.0156 -113513.7293 1118.2056 2.9844 0.0000 35012.6012 -53701.9004 306.7586 -88714.5016 -53514.5646 306.3160 -12350.7819 -224.0543 455018.2311 13.8368 16.2331 SMD 2161300 -16.7251 -5.03596 -16.3814 0 -0 50.8583 PRESSURE: 2161300 -11163.3 252.283 56.1927 252.283 -11596.9 124.66 73.223 128.584 -13456.4 GPRESSURE: 2161300 886.792 36.8887 176.961 215.681 739.104 62.2219 301.125 62.7821 -1122.45 PRESSAVG: 2161300 697.686 81.4601 29.6406 81.4601 546.083 14.255 48.4686 16.9735 -1252.69 GPRESSAVG: 2161300 690.298 78.2293 25.84 76.1453 548.377 14.6992 47.3768 18.1998 -1259.66 ENERGY: 2161300 6372.7153 12206.0728 5018.0490 249.7965 -113642.2809 1268.2898 2.3047 0.0000 34850.5034 -53674.5494 305.3384 -88525.0528 -53499.2158 306.7515 -12072.2025 167.8162 455672.6754 -2.9727 -6.9951 SMD 2161400 -16.899 -5.20077 -16.684 0 -0 155.621 PRESSURE: 2161400 -11799.3 -57.6998 145.021 -57.6998 -11627.5 -108.394 157.442 -102.652 -13747.8 GPRESSURE: 2161400 613.611 11.1361 97.0778 90.4827 654.594 4.60882 -58.1501 99.7507 -1175.12 PRESSAVG: 2161400 758.145 -12.7783 -6.90775 -12.7783 603.687 12.122 10.6729 16.2549 -1335.25 GPRESSAVG: 2161400 749.968 -1.23591 -8.90609 -13.6609 615.582 4.15415 7.61805 12.1076 -1335.59 ENERGY: 2161400 6269.0669 12119.8853 5015.1821 257.2876 -113994.7042 1369.8837 1.6078 0.0000 35240.7121 -53721.0787 308.7572 -88961.7908 -53538.3182 307.1869 -12391.5513 31.0268 454545.1619 8.8614 9.9870 SMD 2161500 -17.2232 -5.24136 -16.9316 0 -0 241.293 PRESSURE: 2161500 -11114 57.0836 -25.9649 57.0836 -11188.8 142.572 -13.174 148.234 -13377.6 GPRESSURE: 2161500 949.313 78.9469 63.1387 30.2024 873.302 209.853 27.6841 144.789 -1180.19 PRESSAVG: 2161500 590.599 94.22 36.8187 94.22 616.617 13.1543 49.378 15.9834 -1263.1 GPRESSAVG: 2161500 597.982 92.7114 35.8487 95.0899 611.913 11.9973 58.0164 23.4105 -1266.96 ENERGY: 2161500 6324.8131 12061.9858 5024.6793 244.7798 -113984.9995 1469.5452 1.7954 0.0000 35167.1959 -53690.2050 308.1131 -88857.4009 -53503.0682 307.1347 -11893.4392 214.1411 454873.7501 -18.6288 -19.0208 SMD 2161600 -17.1827 -4.94451 -16.767 0 -0 183.789 PRESSURE: 2161600 -11928.5 31.1103 -195.127 31.1103 -12039.8 311.295 -183.758 322.612 -14182.1 GPRESSURE: 2161600 289.495 59.2772 -161.814 -107.322 327.819 174.594 66.7151 233.68 -1658.21 PRESSAVG: 2161600 574.8 58.412 4.66984 58.412 613.884 24.5681 17.5692 33.3415 -1220.07 GPRESSAVG: 2161600 573.532 46.092 9.13157 56.2004 623.341 30.5266 17.8248 32.295 -1223.86 ENERGY: 2161600 6281.6333 12060.2193 4989.1969 244.7951 -113563.0622 1118.6086 1.9822 0.0000 35089.3581 -53777.2687 307.4311 -88866.6269 -53599.8185 307.0371 -12716.8043 -346.9644 455535.9347 -10.4622 -8.9956 SMD 2161700 -17.2125 -4.43517 -16.1593 0 0 -27.6906 PRESSURE: 2161700 -10744.9 408.408 -173.59 408.408 -11687.8 152.79 -153.149 161.546 -13233.7 GPRESSURE: 2161700 1166.88 366.347 -29.2559 369.054 481.886 87.9909 164.112 61.019 -1262.48 PRESSAVG: 2161700 623.454 96.0142 20.651 96.0142 647.326 52.0013 38.1548 62.4284 -1291.1 GPRESSAVG: 2161700 626.167 110.357 19.2295 99.287 641.691 48.5374 35.1689 61.4567 -1287.04 ENERGY: 2161700 6290.4379 12100.8855 4961.1015 257.7744 -113592.0871 1217.3994 2.4639 0.0000 35048.4302 -53713.5943 307.0725 -88762.0245 -53528.6467 306.9125 -11888.8084 128.7633 454590.7974 -6.7735 -6.3945 SMD 2161800 -17.1896 -4.08552 -15.822 0 0 -145.224 PRESSURE: 2161800 -10955.7 157.683 -168.125 157.683 -11568.2 253.055 -148.624 269.185 -13335.1 GPRESSURE: 2161800 1004.36 176.331 -47.0552 97.7355 691.719 211.385 10.8873 194.016 -1428.63 PRESSAVG: 2161800 675.168 142.119 -14.0872 142.119 657.449 82.3734 4.07895 93.8508 -1328.51 GPRESSAVG: 2161800 677.764 138.407 -17.1182 138.882 654.76 89.7044 -1.87131 98.4513 -1329.61 ENERGY: 2161800 6211.6965 12221.8742 4994.2632 237.2708 -113439.6828 1052.2888 2.2150 0.0000 34982.4539 -53737.6205 306.4945 -88720.0744 -53550.3899 306.9826 -11952.9972 89.1489 455234.8297 1.3702 0.9728 SMD 2161900 -17.4853 -4.6117 -16.149 0 0 -31.947 PRESSURE: 2161900 -12015.7 72.5422 -531.063 72.5422 -11595.6 225.713 -506.724 233.817 -13462.8 GPRESSURE: 2161900 727.849 101.167 -255.787 1.04407 820.724 -92.186 -202.671 166.248 -1240.93 PRESSAVG: 2161900 707.572 25.5952 -75.4242 25.5952 690.75 -34.1886 -52.1127 -23.2396 -1350.97 GPRESSAVG: 2161900 709.795 27.8007 -65.5753 22.7627 689.627 -41.0054 -41.559 -21.8996 -1346.18 ENERGY: 2161900 6284.1349 12150.0417 4989.2930 250.3641 -113988.0568 1416.7756 3.1311 0.0000 35309.7624 -53584.5540 309.3622 -88894.3164 -53396.3553 307.5002 -12358.0350 102.5472 454626.3474 15.7835 17.7462 SMD 2162000 -17.616 -5.42204 -16.5357 0 -0 102.021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2162000 -11232.2 126.561 -280.206 126.561 -11593 88.7015 -262.337 99.7649 -13123.9 GPRESSURE: 2162000 973.943 134.231 -77.6154 247.707 671.921 34.3631 -87.1562 137.176 -1014.17 PRESSAVG: 2162000 702.539 20.8047 -16.0684 20.8047 608.207 3.64749 5.8619 14.1493 -1374.32 GPRESSAVG: 2162000 696.676 21.4106 -18.6844 28.5261 606.894 6.86425 7.14973 -2.65373 -1376.69 TIMING: 2162000 CPU: 20708, 0.0229293/step Wall: 20708, 0.0229293/step, 32.4641 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2162000 6259.7757 12092.5258 5008.0423 245.4041 -113833.7203 1460.7540 2.4671 0.0000 35242.5304 -53522.2209 308.7731 -88764.7513 -53333.5345 307.9471 -11983.0340 210.5642 454560.5664 -21.1919 -24.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2162000 WRITING COORDINATES TO DCD FILE AT STEP 2162000 WRITING COORDINATES TO RESTART FILE AT STEP 2162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2162000 FINISHED WRITING RESTART VELOCITIES SMD 2162100 -17.3387 -5.88436 -16.7925 0 -0 190.897 PRESSURE: 2162100 -11458.1 447.125 -24.8119 447.125 -11702.4 -153.324 -6.35947 -137.755 -13588.7 GPRESSURE: 2162100 738.29 231.873 127.933 273.802 665.084 -206.06 -38.6622 -151.443 -1458.66 PRESSAVG: 2162100 736.227 83.0164 -94.9138 83.0164 683.037 -6.88054 -79.1056 7.53669 -1416.89 GPRESSAVG: 2162100 729.573 80.7294 -100.644 79.9105 679.73 -9.69539 -77.1758 12.5496 -1412.74 ENERGY: 2162100 6332.0376 12187.2089 4996.5572 266.5907 -113713.9238 1388.5888 3.0801 0.0000 35007.4644 -53532.3961 306.7136 -88539.8605 -53350.8170 308.6417 -12249.7333 -18.4295 455050.2913 0.7903 -1.1464 SMD 2162200 -16.9779 -5.71207 -16.5798 0 -0 116.667 PRESSURE: 2162200 -11588.1 273.509 -77.0833 273.509 -11623.8 11.687 -63.7254 28.9078 -12815.4 GPRESSURE: 2162200 718.113 90.937 157.219 148.096 461.243 29.9358 99.7016 104.409 -729.935 PRESSAVG: 2162200 680.991 140.938 -2.25128 140.938 665.677 -104.404 13.8531 -88.169 -1366.3 GPRESSAVG: 2162200 680.173 132.187 -2.15556 138.43 666.912 -98.4316 12.9983 -81.6273 -1371.3 ENERGY: 2162200 6313.1516 12206.8426 4935.3399 261.2967 -113470.5005 1321.1469 2.1744 0.0000 34823.9738 -53606.5745 305.1060 -88430.5483 -53427.9710 307.1250 -12009.1181 149.8071 455779.5417 -6.5430 -8.0710 SMD 2162300 -17.0292 -5.14828 -16.0815 0 0 -56.7894 PRESSURE: 2162300 -11100.6 348.298 -70.4823 348.298 -10982.5 43.7208 -54.7808 66.2372 -12779.1 GPRESSURE: 2162300 974.083 161.616 56.5788 184.504 1085.35 203.8 128.232 420.053 -925.493 PRESSAVG: 2162300 726.874 94.7255 -31.3362 94.7255 682.529 27.4129 -18.8048 46.8672 -1326.09 GPRESSAVG: 2162300 734.312 99.16 -29.5625 100.869 683.26 19.0597 -24.0156 46.3891 -1329.85 ENERGY: 2162300 6378.9614 12086.0637 4995.3370 260.2848 -113779.9681 1509.1340 2.4062 0.0000 35037.7170 -53510.0640 306.9787 -88547.7810 -53323.7447 307.7168 -11620.7215 377.9812 455455.0702 27.7705 29.2393 SMD 2162400 -17.1742 -4.79685 -16.0517 0 0 -67.4848 PRESSURE: 2162400 -11739.6 165.234 67.1439 165.234 -11240.6 -119.659 85.0864 -84.2404 -13840.4 GPRESSURE: 2162400 485.191 168.197 169.33 36.53 941.836 39.3815 81.1202 81.0379 -1545.28 PRESSAVG: 2162400 648.976 102.866 82.7402 102.866 637.384 -47.5513 100.43 -18.5594 -1360.56 GPRESSAVG: 2162400 648.422 105.527 72.0233 86.3628 646.502 -47.3015 113.291 -20.8529 -1353.77 ENERGY: 2162400 6376.2731 12188.7696 5049.5445 222.8516 -113783.8357 1366.3065 4.3514 0.0000 35071.9542 -53503.7848 307.2787 -88575.7390 -53319.0781 307.5095 -12273.5356 -39.4159 456500.9160 -24.7318 -19.6161 SMD 2162500 -16.887 -5.54229 -16.322 0 -0 26.0685 PRESSURE: 2162500 -11465.1 281.601 357.159 281.601 -11610.7 -39.4192 374.081 -2.12339 -13535.1 GPRESSURE: 2162500 603.393 250.554 317.303 -8.7997 449.832 111.14 150.81 -38.9645 -1257.81 PRESSAVG: 2162500 622.992 122.247 161.245 122.247 638.812 0.878048 175.584 35.6951 -1220.41 GPRESSAVG: 2162500 625.868 111.924 180.854 131.41 636.359 -1.72602 163.131 33.0989 -1222.58 ENERGY: 2162500 6345.4483 12139.9165 5024.0708 237.2874 -113513.4150 1286.7303 4.7618 0.0000 34920.2855 -53554.9144 305.9498 -88475.1999 -53370.5232 307.5160 -12203.6514 -68.1952 457219.6295 13.7978 13.2141 SMD 2162600 -17.1137 -6.20691 -16.2837 0 -0 12.3908 PRESSURE: 2162600 -11642.6 259.385 86.0736 259.385 -11897.6 162.844 100.248 182.17 -14108.1 GPRESSURE: 2162600 262.013 137.965 19.7122 94.0145 177.082 100.839 -11.088 -37.1808 -1972.02 PRESSAVG: 2162600 569.082 69.5473 85.1907 69.5473 576.863 -5.05511 98.6177 22.9766 -1161.66 GPRESSAVG: 2162600 563.406 89.3175 72.3252 74.3359 575.05 -1.41587 113.36 24.7786 -1162.63 ENERGY: 2162600 6321.4286 12281.2132 5029.5856 247.4029 -113484.4036 1188.7083 2.1266 0.0000 35008.4562 -53405.4822 306.7223 -88413.9384 -53221.7149 307.5487 -12549.4144 -510.9747 457141.8265 -5.2373 -8.0598 SMD 2162700 -16.8954 -5.82137 -16.5225 0 -0 95.0103 PRESSURE: 2162700 -11584.1 463.43 139.407 463.43 -11647.3 -208.394 153.706 -187.012 -12882.8 GPRESSURE: 2162700 504.638 82.6887 48.946 331.587 495.593 -120.617 -3.7047 -305.933 -860.362 PRESSAVG: 2162700 595.57 151.546 27.4512 151.546 624.361 -59.0095 40.2316 -37.1301 -1257.43 GPRESSAVG: 2162700 604.948 142.041 38.1076 149.034 615.523 -49.9253 17.4074 -45.3061 -1254.97 ENERGY: 2162700 6325.3238 12139.5263 5018.9191 248.3255 -113754.8378 1385.3523 2.3155 0.0000 35218.3619 -53416.7134 308.5614 -88635.0753 -53228.8040 308.3108 -12038.0866 46.6228 456488.7755 -12.5005 -11.5010 SMD 2162800 -16.6999 -5.30499 -16.6351 0 -0 133.784 PRESSURE: 2162800 -11316.5 179.437 312.339 179.437 -11220.1 119.168 329.921 135.38 -13131.1 GPRESSURE: 2162800 913.789 157.268 177.081 132.599 964.411 -43.3558 112.458 -33.3733 -929.834 PRESSAVG: 2162800 590.207 89.6341 98.822 89.6341 452.737 -18.9197 116.108 -0.990365 -1061.69 GPRESSAVG: 2162800 587.664 94.2324 102.618 85.3155 462.655 -32.414 119.837 14.3802 -1065.18 ENERGY: 2162800 6352.9023 12012.7976 5051.6115 276.8157 -113435.4985 1322.7018 3.1018 0.0000 35014.9408 -53400.6270 306.7791 -88415.5678 -53219.8407 307.5701 -11889.2498 316.1221 457040.6388 -6.2489 -4.9549 SMD 2162900 -16.7478 -5.17424 -16.0599 0 0 -66.3859 PRESSURE: 2162900 -11672.5 512.904 297.506 512.904 -11508.7 -202.737 317.237 -180.425 -13147.6 GPRESSURE: 2162900 438.648 318.085 159.035 288.614 574.152 -334.902 354.037 -312.935 -1102.69 PRESSAVG: 2162900 677.497 163.436 69.7187 163.436 528.954 17.5017 85.1901 35.4331 -1195.14 GPRESSAVG: 2162900 682.182 153.536 64.8662 173.033 527.6 24.3531 101.282 32.4225 -1199.26 ENERGY: 2162900 6357.7636 12109.6114 5028.4288 245.6021 -113531.2880 1324.3724 2.7670 0.0000 34991.5240 -53471.2187 306.5740 -88462.7427 -53292.3957 307.6587 -12109.6279 -29.9616 456052.0749 3.7721 3.5080 SMD 2163000 -16.6988 -4.78487 -16.1055 0 0 -50.8817 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2163000 -11698.5 43.434 -302.367 43.434 -11319.6 168.569 -274.863 191.054 -13317 GPRESSURE: 2163000 418.933 -0.820978 -13.1152 116.538 841.338 162.661 -69.5174 255.195 -1122.4 PRESSAVG: 2163000 592.306 106.477 100.147 106.477 641.093 30.7622 124.167 53.1513 -1218.94 GPRESSAVG: 2163000 588.85 106.718 95.5823 104.402 638.574 26.4033 118.739 53.6579 -1213.53 TIMING: 2163000 CPU: 20731, 0.0230168/step Wall: 20731, 0.0230168/step, 32.5816 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2163000 6340.2905 12218.3417 5010.9001 246.1896 -113603.7400 1282.1380 5.0196 0.0000 34952.0378 -53548.8227 306.2280 -88500.8605 -53360.4582 307.2840 -12111.7080 45.9580 456178.1051 4.8195 4.6312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2163000 WRITING COORDINATES TO DCD FILE AT STEP 2163000 WRITING COORDINATES TO RESTART FILE AT STEP 2163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2163000 FINISHED WRITING RESTART VELOCITIES SMD 2163100 -17.1961 -4.73992 -16.0762 0 0 -61.435 PRESSURE: 2163100 -12286.7 319.925 -91.74 319.925 -11535.5 74.9028 -65.8248 97.0222 -13709.7 GPRESSURE: 2163100 407.3 189.226 34.1319 401.05 657.316 153.023 55.0433 39.6556 -1421.69 PRESSAVG: 2163100 668.317 148.189 1.15175 148.189 659.45 -12.0288 28.2561 11.2432 -1226.93 GPRESSAVG: 2163100 670.902 144.66 0.166766 149.856 660.107 -8.20567 23.9744 15.2357 -1225.06 ENERGY: 2163100 6329.4179 12046.2162 5020.8857 243.8091 -113783.5094 1367.6124 4.4677 0.0000 35272.4759 -53498.6245 309.0355 -88771.1004 -53316.3738 307.1919 -12510.6503 -119.0240 455870.0459 33.6117 35.3171 SMD 2163200 -17.1298 -4.6291 -16.1018 0 0 -52.8662 PRESSURE: 2163200 -11574.9 152.485 -68.6567 152.485 -11562.3 100.958 -39.9453 121.521 -12979.6 GPRESSURE: 2163200 887.506 90.0848 -219.223 94.9838 336.445 68.8148 -165.424 186.541 -931.723 PRESSAVG: 2163200 567.936 212.692 74.9898 212.692 501.192 28.956 102.574 50.4457 -1172.65 GPRESSAVG: 2163200 562.16 220.214 80.734 210.814 497.347 19.7128 101.185 49.6109 -1172.14 ENERGY: 2163200 6183.9791 12201.3728 5069.6530 260.5853 -113666.9698 1370.1915 4.5992 0.0000 35137.4722 -53439.1167 307.8527 -88576.5889 -53248.4636 308.0884 -12038.9195 97.4093 455920.4215 -34.5076 -37.5461 LDB: ============= START OF LOAD BALANCING ============== 20743.2 LDB: ============== END OF LOAD BALANCING =============== 20743.2 SMD 2163300 -16.9384 -4.87878 -16.5199 0 -0 92.0323 PRESSURE: 2163300 -12118 178.022 -49.7401 178.022 -11739.3 149.751 -28.147 172.511 -13602.2 GPRESSURE: 2163300 196.816 -9.39987 -10.2078 112.021 318.602 115.011 -30.2996 316.927 -1623.07 PRESSAVG: 2163300 613.501 158.314 -47.2548 158.314 698.442 -64.2396 -21.5871 -43.5467 -1282.33 GPRESSAVG: 2163300 606.096 160.705 -38.8537 155.837 700.546 -48.6522 -10.5352 -46.6004 -1282.87 ENERGY: 2163300 6211.6430 12257.6053 5056.2189 250.7084 -113726.4575 1247.4429 3.8028 0.0000 35253.9863 -53445.0498 308.8735 -88699.0362 -53250.8956 308.5045 -12486.5104 -369.2176 455477.4992 9.8709 7.9245 LDB: ============= START OF LOAD BALANCING ============== 20745.5 LDB: TIME 20745.5 LOAD: AVG 1.513 MAX 1.55145 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23061 LDB: TIME 20745.5 LOAD: AVG 1.513 MAX 1.55145 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23061 LDB: ============== END OF LOAD BALANCING =============== 20745.5 SMD 2163400 -16.8261 -5.07508 -16.8182 0 -0 195.291 PRESSURE: 2163400 -10999.8 85.7412 44.6417 85.7412 -11610.8 -60.7498 66.2526 -40.6483 -12887.5 GPRESSURE: 2163400 1040.2 -26.3735 188.825 -172.32 653.62 6.06926 164.713 56.7313 -861.665 PRESSAVG: 2163400 689.482 141.905 31.6843 141.905 651.166 -64.335 51.1568 -38.3034 -1333.26 GPRESSAVG: 2163400 689.767 138.936 22.9646 143.376 652.153 -80.4009 44.9343 -33.6402 -1334.18 ENERGY: 2163400 6230.0388 12285.5035 5026.1472 233.1919 -113613.2225 1281.5045 3.7350 0.0000 35162.1387 -53390.9627 308.0688 -88553.1014 -53199.7227 308.2671 -11832.6833 277.3857 454438.5110 2.4632 2.5804 SMD 2163500 -16.8498 -4.93164 -16.8611 0 -0 209.861 PRESSURE: 2163500 -11245.1 190.044 -8.26124 190.044 -11182.6 -63.4092 -1.62264 -43.1857 -13462.7 GPRESSURE: 2163500 684.199 53.3217 -85.8333 213.567 839.068 -79.9229 62.603 -93.8203 -926.791 PRESSAVG: 2163500 669.334 124.954 136.28 124.954 667.799 23.8004 150.874 46.0813 -1359.34 GPRESSAVG: 2163500 679.866 129.383 131.683 117.222 666.172 23.9258 145.263 46.9136 -1357.03 ENERGY: 2163500 6302.7686 12215.3814 5010.6955 246.5620 -113639.7084 1353.8920 1.4142 0.0000 35236.8467 -53272.1480 308.7233 -88508.9947 -53083.8869 308.3234 -11963.4798 198.8254 454445.0530 -7.4025 -3.6627 SMD 2163600 -16.9346 -4.95664 -16.4991 0 -0 83.7708 PRESSURE: 2163600 -11532 204.135 293.091 204.135 -11880.3 156.585 307.78 172.521 -13445.4 GPRESSURE: 2163600 558.761 155.563 72.5086 178.696 333.919 35.6518 242.917 77.8428 -1237.67 PRESSAVG: 2163600 658.441 187.168 -0.211484 187.168 587.296 -104.691 9.65418 -84.8705 -1267.39 GPRESSAVG: 2163600 659.493 184.659 -2.35428 195.956 585.11 -95.259 23.0582 -90.3316 -1266.04 ENERGY: 2163600 6401.2972 12166.8570 5043.5131 257.3821 -113129.0390 1023.2509 1.9310 0.0000 35020.9034 -53213.9043 306.8314 -88234.8077 -53035.5405 308.0665 -12285.8948 -114.9959 456966.8319 -7.2172 -7.1441 SMD 2163700 -17.1303 -4.98174 -16.9303 0 -0 233.22 PRESSURE: 2163700 -11139.9 418.094 -323.345 418.094 -11879.5 -261.966 -312.895 -261.556 -13729.2 GPRESSURE: 2163700 1252.55 230.775 -200.414 185.244 675.068 -221.559 -310.124 -170.15 -1394.21 PRESSAVG: 2163700 641.242 127.361 61.0707 127.361 586.752 -107.107 73.0818 -100.945 -1264.41 GPRESSAVG: 2163700 640.244 129.288 52.6816 130.916 593.867 -102.899 58.5079 -102.208 -1264.92 ENERGY: 2163700 6354.0550 12237.0389 5000.7816 261.0508 -113530.4232 1459.2309 1.5935 0.0000 35021.9256 -53194.7469 306.8403 -88216.6725 -53016.0362 308.5329 -12249.5567 177.8050 455683.2792 -12.1394 -10.2684 SMD 2163800 -17.5347 -4.80052 -17.1589 0 -0 312.27 PRESSURE: 2163800 -12250.3 -128.165 -127.175 -128.165 -12084.1 -269.149 -118.158 -260.011 -13180.4 GPRESSURE: 2163800 282.161 21.0805 70.0215 -58.0969 373.567 -24.1635 -132.383 -226.782 -998.398 PRESSAVG: 2163800 677.05 126.882 -44.9288 126.882 633.924 -96.5743 -36.1533 -92.8204 -1299.36 GPRESSAVG: 2163800 668.799 122.054 -29.7099 124.103 638.034 -98.3107 -22.0346 -96.5921 -1302.16 ENERGY: 2163800 6281.7464 12288.4680 5002.3814 238.5928 -113680.6874 1382.5991 1.6879 0.0000 35242.9248 -53242.2868 308.7766 -88485.2116 -53057.5170 308.7941 -12504.9079 -114.2233 455225.3192 3.8725 1.5590 SMD 2163900 -17.7062 -5.07896 -16.5824 0 -0 111.67 PRESSURE: 2163900 -11780.9 160.618 104.883 160.618 -12267.4 -132.011 117.41 -111.25 -13050.4 GPRESSURE: 2163900 623.049 122.574 160.534 258.967 500.879 -84.2731 41.5341 -196.166 -1207.23 PRESSAVG: 2163900 645.868 135.387 34.9986 135.387 539.845 -83.4307 48.2085 -69.3654 -1131.83 GPRESSAVG: 2163900 647.24 131.355 31.5635 129.18 530.736 -92.0401 37.7092 -69.2641 -1137.03 ENERGY: 2163900 6313.7742 12214.2875 4993.5038 226.0970 -113404.6045 1274.9475 1.7470 0.0000 35063.5825 -53316.6650 307.2053 -88380.2475 -53134.5076 308.0239 -12366.2175 -27.7686 456533.6260 17.9598 13.6494 SMD 2164000 -17.771 -5.10608 -16.3363 0 -0 25.7952 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2164000 -11655 -136.775 -63.5776 -136.775 -11855.4 -41.6642 -42.6158 -14.4762 -12875 GPRESSURE: 2164000 523.986 43.2075 -95.5503 -73.575 460.035 -87.0845 -94.3409 -128.74 -957.225 PRESSAVG: 2164000 577.418 112.76 136.522 112.76 510.857 -86.1724 156.991 -60.7294 -1142.68 GPRESSAVG: 2164000 576.513 126.351 128.977 111.745 499.922 -78.4361 153.658 -60.5064 -1140.47 TIMING: 2164000 CPU: 20754, 0.0229623/step Wall: 20754, 0.0229623/step, 32.498 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2164000 6324.1556 12316.2971 4996.7380 253.4866 -113483.7674 1311.9773 3.5225 0.0000 35045.9828 -53231.6075 307.0511 -88277.5902 -53050.1586 307.8186 -12128.4553 8.9318 456552.1471 -18.1342 -21.3443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2164000 WRITING COORDINATES TO DCD FILE AT STEP 2164000 WRITING COORDINATES TO RESTART FILE AT STEP 2164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2164000 FINISHED WRITING RESTART VELOCITIES SMD 2164100 -17.639 -5.29154 -16.2918 0 -0 10.014 PRESSURE: 2164100 -11861.8 507.808 32.1424 507.808 -11527.4 -191.556 54.5246 -162.095 -13284.6 GPRESSURE: 2164100 89.5607 414.254 48.7549 319.166 422.23 -273.188 148.071 -54.3683 -1473.61 PRESSAVG: 2164100 527.695 182.19 -27.14 182.19 597.086 -112.086 -4.21414 -86.5779 -1040.51 GPRESSAVG: 2164100 524.093 178.494 -19.0892 180.029 612.153 -119.459 -1.27895 -86.7164 -1043.36 ENERGY: 2164100 6259.0811 12263.8794 4967.6934 236.7354 -113502.4942 1433.5098 4.0757 0.0000 34987.7755 -53349.7438 306.5411 -88337.5193 -53174.5978 307.6066 -12224.6126 -320.6079 457350.2910 28.0918 30.9624 SMD 2164200 -17.7969 -5.44357 -16.364 0 -0 34.7291 PRESSURE: 2164200 -11186.5 484.076 146.586 484.076 -10506.1 39.8114 162.519 72.1935 -13054 GPRESSURE: 2164200 948.49 506.677 218.671 402.196 1534.32 243.911 92.142 106.798 -822.983 PRESSAVG: 2164200 480.42 182.384 -16.1043 182.384 606.999 -99.9853 3.52147 -70.8856 -1127.13 GPRESSAVG: 2164200 493.169 179.84 -11.4793 185.488 605.53 -92.7266 -0.121825 -66.0289 -1122.62 ENERGY: 2164200 6278.0960 12416.4778 4984.9560 216.3636 -113936.1745 1662.9289 3.5932 0.0000 35078.2807 -53295.4782 307.3341 -88373.7589 -53119.5805 308.2000 -11582.2092 553.2748 455425.6520 -13.2351 -7.9741 SMD 2164300 -17.5433 -5.72532 -16.4676 0 -0 70.3948 PRESSURE: 2164300 -11921.8 376.804 55.253 376.804 -11690.2 -42.8256 73.5524 -19.3659 -13095.5 GPRESSURE: 2164300 633.578 346.68 110.073 266.989 639.76 115.261 163.221 53.7171 -1059.66 PRESSAVG: 2164300 364.348 170.155 49.326 170.155 618.436 -77.208 68.6202 -50.4943 -1004.44 GPRESSAVG: 2164300 366.631 167.236 51.8575 165.361 620.397 -78.1012 76.2888 -54.434 -1003.15 ENERGY: 2164300 6381.8644 12252.6138 5009.2779 242.1019 -113751.6838 1327.9079 2.9343 0.0000 35209.0589 -53325.9248 308.4799 -88534.9838 -53148.3875 308.7742 -12235.8551 71.2246 455968.7914 -7.2196 -5.3738 SMD 2164400 -17.8151 -5.55855 -16.3186 0 -0 18.2562 PRESSURE: 2164400 -12211.9 269.27 117.724 269.27 -11855.2 -296.221 141.017 -284.426 -13680 GPRESSURE: 2164400 217.383 247.52 138.252 26.9471 175.224 -115.208 235.014 -241.906 -1757.23 PRESSAVG: 2164400 506.916 86.2851 59.3361 86.2851 624.415 -107.447 78.5016 -88.8084 -1103.47 GPRESSAVG: 2164400 509.088 76.9412 55.6434 98.6792 618.027 -103.659 73.0969 -88.2794 -1105.19 ENERGY: 2164400 6229.0198 12271.5406 5025.5903 256.4356 -113545.2627 1121.4687 3.0317 0.0000 35309.5435 -53328.6325 309.3603 -88638.1760 -53135.8380 308.5593 -12582.3621 -454.8746 456506.1554 9.2875 7.3087 SMD 2164500 -17.7474 -5.54209 -16.1396 0 0 -44.264 PRESSURE: 2164500 -12493.4 358.265 248.905 358.265 -11538.9 -55.1319 274.115 -39.4163 -13307.7 GPRESSURE: 2164500 397.474 67.7124 140.1 105.373 764.268 9.64952 400.088 -40.1257 -1258.09 PRESSAVG: 2164500 556.451 208.858 92.398 208.858 708.162 -28.8834 124.545 -17.4936 -1205.46 GPRESSAVG: 2164500 557.3 222.363 89.2218 201.581 703.076 -33.0867 127.212 -13.5769 -1209.9 ENERGY: 2164500 6274.6929 12337.2301 4990.6365 252.8848 -113723.3892 1439.8191 3.4373 0.0000 35095.9917 -53328.6969 307.4893 -88424.6886 -53141.7143 308.9121 -12446.7052 -32.1176 455138.0113 19.7190 16.8263 SMD 2164600 -17.5913 -5.5695 -16.4188 0 -0 52.3822 PRESSURE: 2164600 -11935.9 222.749 449.509 222.749 -11382.5 -66.0146 468.703 -52.998 -13470.6 GPRESSURE: 2164600 690.677 107.277 371.938 87.4904 818.877 119.062 449.243 13.0931 -1222.75 PRESSAVG: 2164600 510.214 130.135 135.773 130.135 608.219 72.0032 161.662 88.1002 -1123.22 GPRESSAVG: 2164600 508.335 125.834 139.126 136.397 607.454 61.8997 151.615 85.0764 -1122.2 ENERGY: 2164600 6388.7541 12314.9196 5008.9634 234.9721 -113568.3983 1369.0076 3.6156 0.0000 35013.6310 -53234.5349 306.7677 -88248.1659 -53051.3371 308.6582 -12263.0019 95.6023 455468.8943 -1.5961 -2.1364 SMD 2164700 -17.7491 -5.71729 -16.9207 0 -0 226.389 PRESSURE: 2164700 -11562 152.728 117.664 152.728 -11094 47.3804 131.64 69.3894 -12895.9 GPRESSURE: 2164700 931.235 12.158 93.985 208.821 785.378 144.987 88.6017 108.111 -938.613 PRESSAVG: 2164700 496.879 80.9575 137.414 80.9575 630.998 -39.7204 154.946 -22.8348 -1208.94 GPRESSAVG: 2164700 493.31 89.061 136.963 72.0873 626.827 -30.1821 173.034 -25.05 -1206.91 ENERGY: 2164700 6406.8591 12123.5014 4954.8355 245.7155 -113725.4267 1423.6820 3.5492 0.0000 35421.1208 -53146.1632 310.3378 -88567.2840 -52966.5631 309.3647 -11850.6626 259.3336 455357.8150 -27.0199 -28.9244 SMD 2164800 -17.3407 -5.96933 -17.242 0 -0 337.675 PRESSURE: 2164800 -11788.1 -223.9 24.2545 -223.9 -11206.8 -212.583 30.9314 -186.527 -12910.5 GPRESSURE: 2164800 647.548 -245.074 -48.8804 -287.708 468.745 -9.81232 154.054 -154.626 -1141.16 PRESSAVG: 2164800 587.46 65.8839 123.224 65.8839 614.646 -25.4358 134.634 -3.1201 -1250.48 GPRESSAVG: 2164800 578.327 63.7332 120.208 70.8334 624.823 -20.8305 125.158 1.41297 -1244.01 ENERGY: 2164800 6300.2792 12352.0064 5044.7219 252.4429 -113701.1316 1370.0649 2.8915 0.0000 35410.7424 -52967.9824 310.2469 -88378.7248 -52776.0131 310.0139 -11968.4588 -8.2878 454927.7347 -16.1260 -13.6188 SMD 2164900 -17.2148 -5.64711 -16.9453 0 -0 234.263 PRESSURE: 2164900 -12062 -41.6931 30.2689 -41.6931 -11516.9 175.953 40.5538 202.267 -13188 GPRESSURE: 2164900 209.175 -71.7759 110.491 -164.304 236.647 51.6777 24.0408 126.978 -1096.52 PRESSAVG: 2164900 655.732 107.43 117.098 107.43 635.815 -72.6376 127.602 -46.5843 -1304.43 GPRESSAVG: 2164900 662.199 103.692 117.787 106.591 638.335 -75.544 127.448 -44.325 -1306.49 ENERGY: 2164900 6344.1652 12346.5565 5004.5251 251.1290 -113359.4204 1184.7039 2.7516 0.0000 35236.8434 -52988.7457 308.7233 -88225.5891 -52810.3262 310.1332 -12255.6386 -216.8991 456708.5184 -4.2944 -1.9864 SMD 2165000 -17.31 -5.37464 -16.5334 0 -0 90.8054 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2165000 -12341.2 77.7758 70.1171 77.7758 -11723.9 -9.14699 83.7925 24.9964 -13599.5 GPRESSURE: 2165000 147.583 53.7682 92.0407 69.3875 343.207 -141.454 116.836 57.9547 -1437.71 PRESSAVG: 2165000 516.757 -29.2618 66.864 -29.2618 590.802 -22.7645 77.4368 12.9451 -1130.38 GPRESSAVG: 2165000 520.303 -29.7451 74.7993 -27.2142 589.285 -27.0485 81.1804 12.6655 -1135.46 TIMING: 2165000 CPU: 20777, 0.0230633/step Wall: 20777, 0.0230633/step, 32.6345 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2165000 6379.9342 12313.5844 5032.5280 257.2981 -113536.7599 1318.4193 3.8837 0.0000 35211.7398 -53019.3724 308.5034 -88231.1122 -52834.3511 309.4453 -12554.8398 -315.6416 456394.0502 -7.6078 -8.6238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2165000 WRITING COORDINATES TO DCD FILE AT STEP 2165000 WRITING COORDINATES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART VELOCITIES SMD 2165100 -17.6142 -5.18519 -16.6465 0 -0 129.737 PRESSURE: 2165100 -11368.2 -160.945 -109.991 -160.945 -10590.9 -23.1482 -93.4651 7.62378 -12938.4 GPRESSURE: 2165100 1026.77 -7.7236 -132.343 -34.4402 1360.86 43.9765 -84.4253 -72.997 -577.676 PRESSAVG: 2165100 602.194 -21.274 40.6348 -21.274 624.137 -36.4389 55.5681 -6.43614 -1208.19 GPRESSAVG: 2165100 600.185 -20.935 35.9969 -25.7401 621.767 -29.518 58.6769 -13.2351 -1206.69 ENERGY: 2165100 6305.8137 12290.8551 5012.8965 246.2285 -114013.8053 1737.5776 3.8680 0.0000 35374.6105 -53041.9552 309.9303 -88416.5658 -52864.7489 310.2104 -11632.4926 603.3184 455233.3645 6.0461 5.0861 SMD 2165200 -17.3837 -5.05216 -17.1447 0 -0 302.478 PRESSURE: 2165200 -12221.8 -111.791 29.001 -111.791 -11581.1 -42.4112 53.2625 -15.2576 -12899.1 GPRESSURE: 2165200 312.64 -220.227 -55.7072 -40.6582 669.887 -153.522 -114.221 -35.792 -783.782 PRESSAVG: 2165200 576.522 66.485 77.3468 66.485 621.532 20.1956 106.173 46.1545 -1202.59 GPRESSAVG: 2165200 567.896 65.5083 82.4469 75.6309 628.122 14.2218 101.513 48.3806 -1199.94 ENERGY: 2165200 6327.2644 12274.7809 5026.5580 266.0971 -113746.8272 1418.5125 5.1023 0.0000 35220.1824 -53208.3295 308.5773 -88428.5119 -53027.5264 309.4723 -12234.0339 66.2483 455578.4091 -1.5118 -1.3077 SMD 2165300 -17.0835 -5.65355 -17.0512 0 -0 269.635 PRESSURE: 2165300 -11497.6 234.617 314.122 234.617 -11509.8 -456.156 333.864 -424.918 -13457.4 GPRESSURE: 2165300 664.631 232.433 147.602 245.985 622.793 -300.269 172.3 -240.929 -1299.18 PRESSAVG: 2165300 502.751 85.3362 139.866 85.3362 664.974 -56.1768 161.197 -26.9244 -1122.53 GPRESSAVG: 2165300 498.797 82.8718 134.452 82.1284 671.689 -52.0406 162.684 -27.3884 -1130.54 ENERGY: 2165300 6427.6625 12340.8063 4976.0529 254.2967 -113467.5569 1261.1579 4.6694 0.0000 35007.2371 -53195.6741 306.7116 -88202.9112 -53018.1200 308.8564 -12154.9311 -3.9200 455692.5588 15.0645 13.3135 SMD 2165400 -16.9918 -5.82242 -16.6614 0 -0 133.883 PRESSURE: 2165400 -12075.5 408.498 250.07 408.498 -11451.8 -369.997 275.317 -338.544 -13711.3 GPRESSURE: 2165400 353.431 341.188 118.418 139.169 830.032 -307.629 229.859 -89.192 -1283.18 PRESSAVG: 2165400 530.981 149.428 164.124 149.428 656.635 -149.547 186.403 -119.494 -1235.62 GPRESSAVG: 2165400 544.399 156.366 161.522 144.498 635.176 -154.019 180.612 -112.913 -1227.41 ENERGY: 2165400 6368.4773 12170.9932 5017.2064 261.9942 -113428.5487 1087.4925 5.5408 0.0000 35308.4576 -53208.3867 309.3507 -88516.8443 -53019.8383 308.8798 -12412.8503 -33.2391 456440.7288 -16.0016 -15.9436 SMD 2165500 -17.0259 -5.3473 -16.8844 0 -0 210.991 PRESSURE: 2165500 -11603.5 194.925 224.84 194.925 -11424 -106.536 247.277 -71.9227 -13442.7 GPRESSURE: 2165500 419.959 115.229 -56.675 -48.7709 725.587 -52.4928 223.698 -57.013 -1293.53 PRESSAVG: 2165500 424.559 149.176 137.4 149.176 726.647 -118.334 162.074 -86.6753 -1187.4 GPRESSAVG: 2165500 419.296 143.24 140.578 140.077 733.88 -115.51 165.726 -89.9316 -1183.26 ENERGY: 2165500 6318.8039 12098.4654 5006.0660 260.3378 -113525.3190 1288.0927 6.0802 0.0000 35315.1765 -53232.2966 309.4096 -88547.4731 -53040.8028 308.8130 -12156.7360 -49.3272 455755.7170 -12.0644 -10.0296 SMD 2165600 -16.9347 -5.04972 -16.4481 0 -0 59.0943 PRESSURE: 2165600 -11792.5 438.309 163.127 438.309 -11730 -91.4109 181.92 -60.0625 -13233.5 GPRESSURE: 2165600 456.728 205.163 -13.1642 226.298 390.112 2.32687 154.568 21.3161 -1172.36 PRESSAVG: 2165600 581.867 69.6108 144.824 69.6108 645.51 -24.5256 164.522 12.4125 -1189.4 GPRESSAVG: 2165600 588.705 72.9502 146.52 79.5678 649.223 -32.6316 164.435 11.0567 -1187.47 ENERGY: 2165600 6251.2254 12300.2944 5055.1568 251.5249 -113634.4736 1200.7295 4.0527 0.0000 35357.8811 -53213.6088 309.7838 -88571.4899 -53022.8745 307.9294 -12251.9992 -108.5050 455432.7116 12.6592 16.8184 SMD 2165700 -16.7719 -4.87562 -15.9075 0 0 -129.053 PRESSURE: 2165700 -11584.2 412.732 417.469 412.732 -11598.2 22.2598 437.837 54.3424 -13659.4 GPRESSURE: 2165700 760.73 347.441 120.62 256.951 813.197 219.542 312.507 236.517 -1472.46 PRESSAVG: 2165700 565.185 -7.97878 77.6007 -7.97878 642.654 -119.612 97.6931 -86.7275 -1249.11 GPRESSAVG: 2165700 565.674 -9.91226 74.8444 -5.79395 641.544 -114.423 98.2584 -78.7138 -1254.95 ENERGY: 2165700 6370.3484 12387.1088 5064.3940 251.8931 -113756.8603 1260.4045 3.8501 0.0000 35130.3933 -53288.4681 307.7907 -88418.8615 -53103.6092 308.9587 -12280.6162 33.8215 455657.1560 -13.7574 -15.9092 SMD 2165800 -16.9104 -4.99374 -16.3035 0 -0 8.16687 PRESSURE: 2165800 -12214 50.2667 335.232 50.2667 -11754.8 -98.6155 350.102 -82.5928 -13061.9 GPRESSURE: 2165800 272.437 15.4922 -54.3817 -52.1179 461.231 -96.9185 173.761 116.197 -802.156 PRESSAVG: 2165800 512.746 96.114 157.103 96.114 633.62 16.7989 175.509 38.5869 -1140.4 GPRESSAVG: 2165800 513.557 95.4144 156.336 100.067 631.148 18.3859 170.193 32.6205 -1147.22 ENERGY: 2165800 6388.1587 12224.4071 5050.8457 267.4550 -113382.9980 1137.7279 2.1394 0.0000 35185.7291 -53126.5350 308.2755 -88312.2642 -52946.2054 309.0054 -12343.5816 -22.8298 456961.4592 1.9874 -0.8375 SMD 2165900 -17.2388 -5.79126 -16.996 0 -0 248.378 PRESSURE: 2165900 -11744.8 180.638 320.303 180.638 -12091.7 118.561 328.983 131.048 -13737.4 GPRESSURE: 2165900 467.766 -75.5699 92.4825 -17.697 83.3923 21.03 100.556 142.631 -1641.5 PRESSAVG: 2165900 619.459 76.6832 57.0577 76.6832 541.332 -102.423 68.4809 -89.3546 -1169.56 GPRESSAVG: 2165900 612.261 70.5918 61.9824 76.5443 540.6 -112.696 68.6969 -85.912 -1170.54 ENERGY: 2165900 6378.9267 12311.3004 5067.0829 261.6183 -113333.9650 1253.9745 1.5154 0.0000 35081.7235 -52977.8232 307.3642 -88059.5468 -52792.0824 309.6605 -12524.6253 -363.4461 456938.6225 -2.9243 -5.8944 SMD 2166000 -17.2917 -6.15462 -16.9394 0 -0 228.391 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2166000 -11686.7 115.949 327.392 115.949 -11395.1 -139.264 338.218 -121.651 -13495.2 GPRESSURE: 2166000 600.108 8.45975 138.381 318.518 741.009 -105.732 52.0033 -149.104 -1152.25 PRESSAVG: 2166000 646.776 93.5206 67.4884 93.5206 578.697 -61.0661 77.1638 -45.995 -1288.42 GPRESSAVG: 2166000 642.145 104.635 58.6968 88.0124 583.6 -46.7606 84.5671 -52.7789 -1276.75 TIMING: 2166000 CPU: 20800, 0.0229947/step Wall: 20800, 0.0229947/step, 32.5312 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2166000 6319.6348 12205.4150 5101.2072 272.3578 -113532.1239 1218.0355 2.1773 0.0000 35396.1868 -53017.1095 310.1194 -88413.2963 -52826.3669 308.3839 -12192.3416 62.9556 456028.3007 -20.9842 -17.0015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2166000 WRITING COORDINATES TO DCD FILE AT STEP 2166000 WRITING COORDINATES TO RESTART FILE AT STEP 2166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2166000 FINISHED WRITING RESTART VELOCITIES SMD 2166100 -17.0084 -5.33245 -16.2836 0 -0 0.223392 PRESSURE: 2166100 -11659.1 125.7 373.345 125.7 -11411.8 -125.886 393.165 -112.889 -12627.3 GPRESSURE: 2166100 471.099 201.623 110.182 54.881 761.598 -123.335 361.918 63.2679 -704.717 PRESSAVG: 2166100 602.953 70.2403 64.9345 70.2403 639.746 -43.7789 80.3842 -27.4169 -1242.64 GPRESSAVG: 2166100 598.246 67.7716 71.0399 79.4993 643.478 -49.6579 74.4131 -25.0795 -1239.28 ENERGY: 2166100 6382.0060 12300.4872 5091.7871 245.3738 -113783.9128 1435.9884 2.9476 0.0000 35351.6481 -52973.6745 309.7292 -88325.3226 -52797.7704 309.5406 -11899.3981 175.9935 454673.2680 0.0192 0.8131 SMD 2166200 -17.0567 -4.75523 -16.0405 0 0 -84.5849 PRESSURE: 2166200 -11856 7.79828 -78.5533 7.79828 -11829.5 -2.22716 -55.4796 15.9818 -13692.2 GPRESSURE: 2166200 443.993 364.974 -120.424 256.034 506.91 -109.768 -31.4865 6.75539 -1760.71 PRESSAVG: 2166200 638.108 64.5242 -17.7339 64.5242 601.973 -31.1807 5.92364 -18.9865 -1202.27 GPRESSAVG: 2166200 644.806 77.0132 -12.7979 59.1161 605.959 -26.7944 3.53293 -22.2046 -1215.18 ENERGY: 2166200 6409.8771 12232.9056 5040.5239 260.1492 -113583.8691 1328.6254 3.8008 0.0000 35247.4538 -53060.5333 308.8163 -88307.9870 -52873.9287 310.3669 -12459.2719 -269.9355 455163.6161 12.6042 11.8633 SMD 2166300 -17.6179 -5.02369 -16.105 0 0 -62.5251 PRESSURE: 2166300 -11563.1 -36.8138 211.696 -36.8138 -11501.8 -45.1436 228.315 -28.1848 -12882.7 GPRESSURE: 2166300 890.987 -57.6026 197.347 -29.5576 805.23 -15.7008 411.586 -32.9223 -866.505 PRESSAVG: 2166300 726.124 29.5072 16.164 29.5072 525.105 -54.4703 36.3488 -35.5752 -1184.42 GPRESSAVG: 2166300 734.638 8.55376 13.9194 26.854 521.38 -56.1804 37.9138 -34.265 -1177.73 ENERGY: 2166300 6271.0778 12286.0321 5064.5149 271.4474 -113662.1227 1376.4268 3.3803 0.0000 35402.6484 -52986.5950 310.1760 -88389.2434 -52794.3096 309.4965 -11982.5280 276.5709 455979.0594 22.2684 26.0972 SMD 2166400 -17.576 -5.50151 -16.2791 0 0 -2.40366 PRESSURE: 2166400 -12110.9 -103.913 -296.569 -103.913 -12449.6 -116.675 -288.763 -109.478 -13127.1 GPRESSURE: 2166400 112.804 63.4525 -297.914 60.5626 41.577 -5.1648 -137.39 43.4425 -1259.59 PRESSAVG: 2166400 645.501 58.3221 -10.7099 58.3221 482.513 -9.59341 -1.70171 5.79134 -1114.35 GPRESSAVG: 2166400 641.784 63.1011 -15.9668 59.5412 477.353 -8.27849 -0.527942 7.16552 -1117.52 ENERGY: 2166400 6441.6172 12189.0199 5006.0098 266.6285 -113331.8353 1249.5613 1.9785 0.0000 35184.2368 -52992.7833 308.2624 -88177.0201 -52812.2417 309.6660 -12562.5254 -368.4033 458023.8006 4.5538 0.5402 SMD 2166500 -17.2749 -5.86405 -16.4165 0 -0 44.979 PRESSURE: 2166500 -11529.9 179.743 -194.809 179.743 -11735 -428.313 -172.157 -414.959 -12942.9 GPRESSURE: 2166500 793.357 62.56 -50.9023 87.1859 694.846 -340.448 -110.586 -3.27925 -726.887 PRESSAVG: 2166500 553.89 -8.30808 0.563906 -8.30808 382.635 -44.8654 14.1881 -35.2442 -1049.03 GPRESSAVG: 2166500 550.5 2.89187 -11.277 -14.1111 386.28 -49.3202 23.41 -34.6417 -1052.48 ENERGY: 2166500 6324.7525 12272.8518 5079.4765 241.9867 -113372.3092 1349.8610 3.4301 0.0000 35163.9522 -52935.9985 308.0847 -88099.9507 -52746.8908 308.4086 -12069.3012 253.7718 457158.4055 -37.5008 -38.5655 SMD 2166600 -16.7981 -5.96961 -16.1075 0 0 -62.7221 PRESSURE: 2166600 -11639.3 -13.3591 -25.924 -13.3591 -11847.5 -117.473 -2.11013 -107.928 -13213.5 GPRESSURE: 2166600 610.915 72.5884 -65.8284 -30.4402 665.985 96.5505 -15.917 -132.335 -1219.31 PRESSAVG: 2166600 514.058 87.0349 18.9434 87.0349 542.187 -43.9466 41.0432 -32.3496 -1085.23 GPRESSAVG: 2166600 515.023 86.8624 29.6242 80.8923 537.365 -42.4 35.2438 -26.8041 -1081.76 ENERGY: 2166600 6353.2520 12364.6690 5016.9675 250.4857 -113706.9628 1403.6697 2.5772 0.0000 35430.9853 -52884.3566 310.4243 -88315.3419 -52702.6341 309.4986 -12233.4226 19.1981 456372.0493 -9.6623 -9.7908 SMD 2166700 -16.6066 -5.72366 -16.1951 0 0 -32.6054 PRESSURE: 2166700 -11204.3 119.589 302.733 119.589 -11853.7 -133.514 318.545 -127.442 -13009.1 GPRESSURE: 2166700 556.577 -23.1909 128.079 -23.6713 508.623 -104.136 139.948 -150.085 -1126.43 PRESSAVG: 2166700 570.383 -10.5553 -15.046 -10.5553 541.513 -104.064 4.883 -95.4563 -1159.97 GPRESSAVG: 2166700 571.012 -19.9309 -10.0632 -2.14666 542.823 -109.137 -0.16982 -101.466 -1163 ENERGY: 2166700 6318.8019 12346.4695 5105.9618 262.4557 -113581.3724 1249.9609 1.4799 0.0000 35486.9903 -52809.2525 310.9149 -88296.2428 -52628.6486 310.5518 -12022.3347 -20.4105 456281.6922 -16.0257 -16.3871 SMD 2166800 -16.9759 -5.45641 -16.5825 0 -0 101.603 PRESSURE: 2166800 -11450.9 194.042 142.494 194.042 -11520.8 6.93395 160.829 15.3682 -13084.9 GPRESSURE: 2166800 710.112 39.169 -15.2505 93.0116 755.888 -106.589 -75.2337 142.262 -1045.79 PRESSAVG: 2166800 663.047 15.9726 55.5506 15.9726 580.755 79.4568 71.9903 88.0331 -1222.41 GPRESSAVG: 2166800 664.142 22.6909 59.0794 7.75525 580.732 85.3514 68.1135 80.0618 -1217.08 ENERGY: 2166800 6269.4284 12356.5931 5085.6793 248.1635 -113406.0778 1280.4755 3.0916 0.0000 35383.5285 -52779.1179 310.0085 -88162.6465 -52599.0090 310.0595 -12018.8604 140.0692 456120.5823 7.1309 9.2651 SMD 2166900 -17.0626 -5.43714 -16.9423 0 -0 226.246 PRESSURE: 2166900 -11766.1 211.737 -294.672 211.737 -11833.7 -219.69 -283.859 -204.26 -13642.7 GPRESSURE: 2166900 492.437 95.0442 -138.838 227.134 276.532 -71.4123 -194.293 -240.533 -1489.97 PRESSAVG: 2166900 566.228 -37.2878 20.8617 -37.2878 580.111 -127.838 35.2062 -116.564 -1181.83 GPRESSAVG: 2166900 571.036 -36.8184 14.4349 -42.7315 574.298 -128.549 53.6069 -99.3921 -1181.67 ENERGY: 2166900 6430.0228 12413.3460 5062.0289 241.6330 -113575.7360 1221.5625 2.7671 0.0000 35451.5456 -52752.8301 310.6044 -88204.3758 -52563.3461 309.9057 -12414.1664 -240.3337 456661.8700 -11.8292 -12.1129 SMD 2167000 -16.7499 -5.57432 -16.9082 0 -0 214.053 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2167000 -11856.2 -49.7848 81.4293 -49.7848 -11405.7 0.68035 91.0832 16.1358 -13528.7 GPRESSURE: 2167000 556.272 -80.5036 111.209 -34.0629 430.648 34.9309 -86.004 44.3811 -1402.21 PRESSAVG: 2167000 694.464 39.2361 -13.6155 39.2361 598.63 -28.165 -4.91135 -8.98742 -1147.79 GPRESSAVG: 2167000 693.306 40.0775 -4.85853 54.4047 603.454 -31.3823 -15.4779 -25.4427 -1154.51 TIMING: 2167000 CPU: 20823, 0.0229589/step Wall: 20823, 0.0229589/step, 32.4741 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2167000 6376.6113 12290.7729 5014.7017 241.8112 -113232.1413 1247.7970 1.4973 0.0000 35258.8632 -52800.0869 308.9162 -88058.9500 -52617.1763 310.5346 -12263.5204 -138.4283 457346.3148 48.4361 47.4181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2167000 WRITING COORDINATES TO DCD FILE AT STEP 2167000 WRITING COORDINATES TO RESTART FILE AT STEP 2167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2167000 FINISHED WRITING RESTART VELOCITIES SMD 2167100 -16.4018 -5.68474 -16.5921 0 -0 103.897 PRESSURE: 2167100 -11344.5 148.328 74.6543 148.328 -11458.9 -300.301 86.1438 -285.11 -13391.2 GPRESSURE: 2167100 1108.37 118.396 6.65223 -54.0294 608.865 -202.023 27.6239 -158.212 -1182.7 PRESSAVG: 2167100 658.297 10.8031 70.6667 10.8031 524.304 -117.521 82.9774 -101.505 -1236.13 GPRESSAVG: 2167100 650.522 -2.90986 66.3584 4.57807 520.809 -115.975 90.5081 -103.154 -1224.21 ENERGY: 2167100 6357.4056 12256.8963 5065.2796 247.4954 -113434.7968 1379.8419 1.8069 0.0000 35288.3318 -52837.7394 309.1744 -88126.0712 -52657.9943 309.6405 -12064.8458 178.1802 456542.0133 -17.8436 -17.6248 SMD 2167200 -16.3595 -5.39625 -16.3217 0 -0 9.61876 PRESSURE: 2167200 -11648.7 -91.8297 237.385 -91.8297 -11733.7 153.726 248.617 166.474 -13697.1 GPRESSURE: 2167200 635.004 -8.4605 160.248 57.243 371.595 29.2533 123.384 -72.8433 -1413.01 PRESSAVG: 2167200 609.544 56.2284 66.7895 56.2284 650.055 -109.216 78.1323 -97.6057 -1281.83 GPRESSAVG: 2167200 612.246 66.0968 67.5135 62.0808 650.755 -108.814 75.1816 -95.4922 -1281.05 ENERGY: 2167200 6382.1814 12289.5317 5026.5035 239.4751 -113178.7367 1084.1794 1.7100 0.0000 35306.2896 -52848.8659 309.3318 -88155.1555 -52661.0888 310.1161 -12359.8358 -135.4687 456854.9482 -7.4118 -6.0173 LDB: ============= START OF LOAD BALANCING ============== 20835.2 LDB: ============== END OF LOAD BALANCING =============== 20835.2 SMD 2167300 -16.9039 -5.13109 -16.5136 0 -0 75.9248 PRESSURE: 2167300 -11368.8 -188.388 -213.386 -188.388 -11254 -112.219 -204.914 -99.2237 -13394.5 GPRESSURE: 2167300 582.414 98.0743 -125.965 113.536 751.565 4.61165 -67.7503 -252.457 -1011.89 PRESSAVG: 2167300 703.659 136.89 146.173 136.89 597.098 16.5931 155.716 28.2918 -1322.65 GPRESSAVG: 2167300 695.606 136.37 133.691 137.359 595.655 20.2327 164.535 34.0298 -1332.64 ENERGY: 2167300 6321.1526 12197.9059 5032.6232 258.7007 -113191.1937 964.9656 1.9006 0.0000 35621.5839 -52792.3612 312.0942 -88413.9452 -52602.7902 309.9871 -12005.7608 107.3620 456185.7610 -7.2963 -13.7926 LDB: ============= START OF LOAD BALANCING ============== 20837.6 LDB: TIME 20837.6 LOAD: AVG 1.50401 MAX 1.53394 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22406 LDB: TIME 20837.6 LOAD: AVG 1.50401 MAX 1.53394 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22406 LDB: ============== END OF LOAD BALANCING =============== 20837.6 SMD 2167400 -16.4491 -5.22 -16.9649 0 -0 232.378 PRESSURE: 2167400 -11971 -108.504 -124.04 -108.504 -11491.9 199.156 -116.273 209.835 -13527.3 GPRESSURE: 2167400 301.917 93.9933 -10.5416 50.2999 776.314 6.23091 35.0004 -70.6325 -1354.86 PRESSAVG: 2167400 621.816 21.8799 70.7806 21.8799 623.803 46.726 78.5469 60.3545 -1288.03 GPRESSAVG: 2167400 631.964 28.3733 86.2985 26.1912 630.246 49.2802 54.1127 56.8335 -1286.65 ENERGY: 2167400 6325.9927 12230.6297 5050.3606 271.9448 -113312.9813 1190.6968 1.9820 0.0000 35432.4485 -52808.9262 310.4371 -88241.3747 -52629.7189 310.5587 -12330.0579 -92.2083 456200.2520 -14.1356 -8.1456 SMD 2167500 -16.8617 -5.6273 -16.4287 0 -0 45.768 PRESSURE: 2167500 -11494.9 321.595 -171.89 321.595 -11903 -67.1331 -156.512 -61.7153 -13806.9 GPRESSURE: 2167500 458.119 330.676 -247.988 93.0194 478.929 -201.983 -153.866 -129.507 -1742.97 PRESSAVG: 2167500 809.124 47.5755 74.244 47.5755 538.766 102.72 85.8637 112.77 -1351.26 GPRESSAVG: 2167500 806.067 32.3888 64.6411 50.5072 542.454 94.3885 98.0657 108.593 -1349.02 ENERGY: 2167500 6351.2762 12291.9092 4995.7684 252.0382 -113314.6413 1224.1964 3.5677 0.0000 35380.0020 -52815.8832 309.9776 -88195.8852 -52628.4817 310.2310 -12401.5998 -268.6400 457207.5225 -1.1232 -0.1658 SMD 2167600 -17.1147 -5.56891 -16.1698 0 0 -44.539 PRESSURE: 2167600 -11193.9 99.991 161.094 99.991 -12114.9 -105.908 176.597 -96.4303 -13155.8 GPRESSURE: 2167600 875.403 280.661 80.4121 212.389 181.759 -54.9971 39.5337 95.0041 -1214.74 PRESSAVG: 2167600 822.308 13.9518 74.4038 13.9518 610.193 -3.08266 89.1908 4.01312 -1317.05 GPRESSAVG: 2167600 820.2 21.6292 80.5363 0.178588 607.555 -3.11107 81.4812 3.76288 -1326.83 ENERGY: 2167600 6358.3954 12267.3897 5039.0746 263.9817 -113164.7931 1154.1649 3.2185 0.0000 35208.5878 -52869.9806 308.4757 -88078.5685 -52688.6332 309.8227 -12154.8759 -52.5276 457425.5136 38.4849 33.6406 SMD 2167700 -17.1144 -5.55198 -16.0745 0 0 -78.0008 PRESSURE: 2167700 -11921.7 -51.8819 89.2619 -51.8819 -11677.2 -142.984 108.865 -137.283 -13583.9 GPRESSURE: 2167700 527.446 -162.532 -46.7897 -134.833 520.681 -80.2941 10.9278 -175.521 -1355.29 PRESSAVG: 2167700 713.892 -7.49931 125.11 -7.49931 506.598 15.9886 139.504 21.929 -1250.81 GPRESSAVG: 2167700 724.388 -10.434 124.761 0.650943 509.593 11.1324 144.48 24.1658 -1248.08 ENERGY: 2167700 6423.1734 12307.6785 4996.4626 241.2832 -113580.5357 1339.5593 3.1965 0.0000 35405.1023 -52864.0800 310.1975 -88269.1823 -52676.3218 309.4712 -12394.2592 -102.3891 456739.6813 -10.1058 -4.6999 SMD 2167800 -16.765 -5.17981 -16.8555 0 -0 192.978 PRESSURE: 2167800 -11671.1 170.681 94.8381 170.681 -11664.4 -276.346 105.382 -261.175 -13425.7 GPRESSURE: 2167800 420.584 -26.9431 36.654 -17.6397 598.425 -234.711 -48.1406 -190.16 -1461.93 PRESSAVG: 2167800 623.064 7.88338 113.402 7.88338 705.217 -63.3776 129.065 -55.1376 -1347.04 GPRESSAVG: 2167800 618.78 11.664 105.781 8.64963 694.688 -61.8326 124.755 -50.8035 -1345.23 ENERGY: 2167800 6391.6421 12310.8678 4990.8229 229.0194 -113251.3148 1192.9124 2.8123 0.0000 35292.8941 -52840.3438 309.2144 -88133.2379 -52658.4452 310.1708 -12253.7528 -147.6385 456017.9260 -6.2532 -10.5862 SMD 2167900 -17.5262 -5.16223 -16.4357 0 -0 46.8003 PRESSURE: 2167900 -11454.2 180.456 168.312 180.456 -11460.5 216.168 179.306 237.438 -13770.6 GPRESSURE: 2167900 746.664 39.0731 41.672 154.321 852.398 26.7687 145.939 182.019 -1525.24 PRESSAVG: 2167900 717.179 43.4095 119.564 43.4095 547.655 32.6679 129.384 52.0118 -1187.61 GPRESSAVG: 2167900 719.461 39.1397 130.96 48.1913 552.278 36.171 134.177 57.8572 -1186.01 ENERGY: 2167900 6392.4276 12294.7013 5030.4049 237.7196 -113257.1631 1236.0518 2.4085 0.0000 35187.0708 -52876.3787 308.2872 -88063.4495 -52691.3799 309.1714 -12228.4596 24.6061 456122.3901 25.7409 28.5776 SMD 2168000 -17.2715 -5.31437 -16.1657 0 0 -47.3411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2168000 -11665.9 -124.096 -30.2026 -124.096 -11752.7 -276.597 -20.6536 -262.297 -13259.2 GPRESSURE: 2168000 597.713 -74.6059 -50.5317 -145.713 655.779 -300.107 42.3479 -410.942 -1179.25 PRESSAVG: 2168000 639.98 -12.4903 89.0736 -12.4903 498.053 -57.9905 102.1 -36.1782 -1207.63 GPRESSAVG: 2168000 642.498 -5.81596 81.4674 -14.1823 505.77 -41.4661 99.9785 -41.0722 -1203.99 TIMING: 2168000 CPU: 20846, 0.0230186/step Wall: 20846, 0.0230186/step, 32.5522 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2168000 6382.2287 12346.0117 5050.6137 264.3523 -113648.9030 1269.8669 1.1609 0.0000 35382.3390 -52952.3299 309.9980 -88334.6688 -52767.1180 310.0005 -12225.9165 24.7478 456069.4530 -23.2005 -18.5753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2168000 WRITING COORDINATES TO DCD FILE AT STEP 2168000 WRITING COORDINATES TO RESTART FILE AT STEP 2168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2168000 FINISHED WRITING RESTART VELOCITIES SMD 2168100 -17.021 -5.89751 -16.2546 0 0 -16.82 PRESSURE: 2168100 -11614.1 -157.001 141.509 -157.001 -11539.7 -237.919 158.518 -225.676 -13869.7 GPRESSURE: 2168100 588.207 -81.2023 201.128 -212.71 669.412 -148.339 207.376 -13.6754 -1503.73 PRESSAVG: 2168100 609.599 -70.0655 60.9376 -70.0655 645.805 -152.547 75.4464 -143.227 -1264.33 GPRESSAVG: 2168100 596.288 -75.042 52.7974 -67.1341 638.841 -156.526 85.4786 -143.782 -1258.03 ENERGY: 2168100 6445.3560 12298.0669 5067.5735 239.1397 -113245.0972 1193.7498 1.4737 0.0000 35138.9287 -52860.8089 307.8654 -87999.7376 -52678.4364 310.2030 -12341.1674 -82.0365 456635.1553 -2.9768 -7.6332 SMD 2168200 -16.9117 -6.30737 -16.4011 0 -0 33.7347 PRESSURE: 2168200 -11519.1 109.736 -105.746 109.736 -11745.2 -503.864 -97.0034 -486.572 -13288.6 GPRESSURE: 2168200 870.95 -25.6302 -77.7113 -44.8674 587.65 -239.448 -171.634 3.02178 -919.766 PRESSAVG: 2168200 679.469 -13.3267 4.17955 -13.3267 561.014 -150.443 15.5539 -134.786 -1255.2 GPRESSAVG: 2168200 683.096 -19.7123 18.8733 -8.787 567.002 -156.122 4.54075 -131.851 -1263.97 ENERGY: 2168200 6341.4416 12422.8745 5047.2284 247.2616 -113333.1160 1317.4352 0.9453 0.0000 35083.3399 -52872.5894 307.3784 -87955.9293 -52693.0052 309.1124 -12184.3030 179.6116 456606.6974 -4.9051 -4.6244 SMD 2168300 -16.8857 -6.03681 -16.3429 0 -0 13.1735 PRESSURE: 2168300 -12021.3 10.421 -579.579 10.421 -12344.3 -402.423 -566.232 -379.645 -13397.8 GPRESSURE: 2168300 373.192 -60.937 -448.564 2.67541 -71.4266 -229.932 -405.278 -301.835 -1334.75 PRESSAVG: 2168300 604.661 -18.1343 -28.5939 -18.1343 533.599 -188.786 -17.7716 -164.683 -1164.66 GPRESSAVG: 2168300 603.406 -9.31823 -36.3164 -32.7046 532.916 -193.206 1.85213 -173.992 -1165.99 ENERGY: 2168300 6448.2314 12228.3802 5008.4948 244.4684 -113424.9084 1218.1525 1.8872 0.0000 35285.0290 -52990.2650 309.1455 -88275.2940 -52806.7888 309.0600 -12587.8197 -344.3265 456865.7778 -8.7993 -9.8890 SMD 2168400 -17.0022 -5.67009 -16.0447 0 0 -90.7621 PRESSURE: 2168400 -11614.5 -81.5067 -105.348 -81.5067 -11679.6 -257.669 -88.3639 -225.223 -13610.5 GPRESSURE: 2168400 698.481 183.352 -55.7665 -1.72345 678.315 97.5553 67.748 -22.4036 -1549.75 PRESSAVG: 2168400 607.28 45.0234 38.3606 45.0234 645.654 -143.76 53.6943 -114.189 -1223.45 GPRESSAVG: 2168400 615.748 53.6345 38.9395 46.0468 636.474 -139.442 40.2497 -102.519 -1226.09 ENERGY: 2168400 6424.0077 12222.3912 4975.5512 241.2865 -113338.8044 1318.1911 3.6498 0.0000 35204.4594 -52949.2673 308.4396 -88153.7267 -52761.9179 309.4939 -12301.5103 -57.6505 456874.4691 9.8277 8.7111 SMD 2168500 -17.5938 -6.0967 -16.1819 0 0 -43.4758 PRESSURE: 2168500 -11981.9 201.883 89.271 201.883 -11575.5 100.242 104.775 128.311 -13892.7 GPRESSURE: 2168500 378.832 118.812 121.296 179.974 547.569 80.0718 77.9448 248.337 -1561.41 PRESSAVG: 2168500 566.099 31.8482 82.6851 31.8482 580.7 -101.93 99.004 -69.407 -1211.66 GPRESSAVG: 2168500 563.65 20.8669 84.6598 30.1671 581.478 -99.8328 102.374 -72.4042 -1213.01 ENERGY: 2168500 6356.8038 12230.8584 4992.4397 245.1307 -113213.0283 1127.2302 2.4816 0.0000 35276.6729 -52981.4110 309.0723 -88258.0839 -52793.8774 309.2569 -12483.3907 -211.6707 457418.8445 -21.6190 -22.6262 SMD 2168600 -16.9901 -6.29714 -16.3394 0 -0 10.9234 PRESSURE: 2168600 -11200.4 -269.205 109.963 -269.205 -11377.3 -675.693 121.13 -657.802 -12860.4 GPRESSURE: 2168600 964.943 -89.8058 142.71 -206.559 689.12 -472.956 291.189 -406.508 -542.321 PRESSAVG: 2168600 636.326 23.1365 25.9766 23.1365 551.184 -54.9643 41.2402 -31.6245 -1208.5 GPRESSAVG: 2168600 632.922 26.6232 29.4175 13.7974 557.445 -62.7584 43.1629 -28.4823 -1205.51 ENERGY: 2168600 6416.1032 12232.8245 4990.3838 250.8739 -113531.4945 1416.5246 1.4433 0.0000 35222.4213 -53000.9199 308.5969 -88223.3412 -52819.5899 309.1498 -11812.6957 370.5803 456275.0870 -6.9953 -5.0486 SMD 2168700 -16.6408 -6.07531 -16.6167 0 -0 106.888 PRESSURE: 2168700 -11136.3 172.501 -245.693 172.501 -11812.2 -321.719 -240.251 -305.97 -13266.1 GPRESSURE: 2168700 793.612 162.728 78.6062 99.8951 719.864 -30.9044 60.9124 -31.8383 -1130.02 PRESSAVG: 2168700 631.099 -18.487 50.7097 -18.487 528.249 -23.673 58.8544 -5.1624 -1189.47 GPRESSAVG: 2168700 629.97 -17.0274 47.3034 -8.14276 528.076 -18.7845 52.2811 -10.971 -1185.19 ENERGY: 2168700 6330.0573 12324.1862 5010.5213 262.3907 -113397.1677 1268.2061 1.0401 0.0000 35151.8612 -53048.9046 307.9787 -88200.7658 -52863.4251 309.5838 -12071.5314 127.8198 455899.7153 -10.0401 -9.0485 SMD 2168800 -16.046 -6.06523 -16.8775 0 -0 197.14 PRESSURE: 2168800 -11737.5 124.705 -174.898 124.705 -11609.1 -266.226 -172.368 -252.89 -13064.6 GPRESSURE: 2168800 493.604 11.8243 -8.2706 -38.0734 804.53 -106.116 -216.833 -43.8515 -1086.06 PRESSAVG: 2168800 555.971 -8.68809 -18.6498 -8.68809 624.949 -48.6198 -13.588 -34.792 -1231.88 GPRESSAVG: 2168800 566.088 -15.8171 -20.4033 -3.38918 628.356 -56.4077 -10.415 -34.2798 -1237.35 ENERGY: 2168800 6443.5670 12194.7319 4980.6744 242.1424 -113704.0582 1436.7569 0.6586 0.0000 35200.5034 -53205.0237 308.4049 -88405.5270 -53019.8591 309.1875 -12137.0767 70.6925 454652.5600 -16.9856 -14.3012 SMD 2168900 -16.0865 -5.46734 -16.5386 0 -0 79.0814 PRESSURE: 2168900 -11584.1 -185.256 108.615 -185.256 -11235.8 -84.4329 114.013 -74.6438 -13314.5 GPRESSURE: 2168900 542.628 -295.385 75.369 -299.843 718.386 -46.4043 118.249 94.1436 -1383.56 PRESSAVG: 2168900 740.662 6.34843 30.5474 6.34843 609.864 13.1775 36.2269 25.5829 -1262.74 GPRESSAVG: 2168900 737.652 13.0341 33.2254 1.60176 607.677 18.9661 28.9787 29.0023 -1263.22 ENERGY: 2168900 6408.8896 12193.4105 4984.0012 258.3988 -113388.3832 1183.5417 1.4335 0.0000 35182.3027 -53176.4052 308.2455 -88358.7080 -52989.8874 308.2359 -12044.8050 -40.8501 455279.2001 29.2621 27.3697 SMD 2169000 -16.5648 -5.39965 -16.9266 0 -0 213.525 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2169000 -11704.3 156.045 322.334 156.045 -11878.4 539.341 323.178 545.052 -13168.3 GPRESSURE: 2169000 739.943 118.049 351.251 18.1705 635.549 307.275 222.11 209.379 -920.428 PRESSAVG: 2169000 627.077 -36.8296 125.434 -36.8296 440.131 131.656 125.376 138.8 -1061.33 GPRESSAVG: 2169000 634.105 -36.5609 124.061 -23.151 441.825 128.4 134.022 141.659 -1065.53 TIMING: 2169000 CPU: 20868.9, 0.0229224/step Wall: 20868.9, 0.0229224/step, 32.4097 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2169000 6374.4498 12241.1857 4987.9451 245.9723 -113479.1589 1249.9370 1.5105 0.0000 35193.1773 -53184.9812 308.3407 -88378.1584 -52995.6092 308.3204 -12250.3581 151.6882 454944.1965 1.9594 3.4659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2169000 WRITING COORDINATES TO DCD FILE AT STEP 2169000 WRITING COORDINATES TO RESTART FILE AT STEP 2169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2169000 FINISHED WRITING RESTART VELOCITIES SMD 2169100 -16.922 -6.04186 -16.8496 0 -0 186.402 PRESSURE: 2169100 -12412.5 333.893 244.037 333.893 -12666.7 354.482 242.381 361.042 -13895.4 GPRESSURE: 2169100 228.693 270.631 125.32 295.95 -132.576 101.49 46.0205 176.799 -1523.06 PRESSAVG: 2169100 714.861 -42.8054 -19.1747 -42.8054 568.264 -39.9741 -17.7583 -35.7954 -1200.17 GPRESSAVG: 2169100 711.605 -44.194 -13.8402 -60.3388 569.177 -49.2399 -26.1782 -30.1007 -1192.94 ENERGY: 2169100 6351.2556 12244.8378 5066.7796 250.3809 -113118.3064 919.0680 1.3312 0.0000 35171.4182 -53113.2350 308.1501 -88284.6532 -52925.7229 309.0905 -12991.5408 -475.6466 456172.1913 27.6506 29.2810 SMD 2169200 -17.7633 -6.33616 -16.6638 0 -0 121.504 PRESSURE: 2169200 -11902.8 9.22679 48.3751 9.22679 -10890.8 367.399 49.6091 368.491 -13172.3 GPRESSURE: 2169200 279.236 74.8709 -72.2396 -63.8912 1153.56 151.363 -164.904 109.707 -1169.15 PRESSAVG: 2169200 455.349 9.8333 23.2506 9.8333 567.025 42.2653 24.7715 44.8455 -1077.03 GPRESSAVG: 2169200 439.136 13.3342 9.03379 12.6501 561.523 50.3725 28.9089 31.9996 -1081.34 ENERGY: 2169200 6297.5517 12414.3873 5023.1315 257.5421 -113448.2053 1317.0916 0.4316 0.0000 35030.0085 -53108.0610 306.9111 -88138.0695 -52918.0629 308.6789 -11988.6273 87.8836 456228.2600 -18.2176 -26.8926 SMD 2169300 -17.7274 -6.04147 -16.4623 0 -0 51.1824 PRESSURE: 2169300 -11430.7 105.803 -39.0148 105.803 -11208.5 -278.435 -39.1475 -280.463 -12828.7 GPRESSURE: 2169300 630.352 132.261 -74.5083 58.2588 872.042 -220.465 -78.07 -169.231 -637.839 PRESSAVG: 2169300 473.136 26.3222 79.4426 26.3222 659.352 39.6161 79.0699 36.5267 -1112.55 GPRESSAVG: 2169300 479.775 29.9311 88.8604 28.2149 657.236 48.9615 79.0664 44.1545 -1109 ENERGY: 2169300 6252.9689 12344.2148 5004.8994 267.2400 -113478.9858 1207.9687 0.6291 0.0000 35246.2816 -53154.7832 308.8060 -88401.0648 -52962.3030 308.7396 -11822.6724 288.1850 455097.3268 6.6459 9.3375 SMD 2169400 -17.172 -5.75412 -15.8764 0 0 -152.7 PRESSURE: 2169400 -11702.7 37.0092 485.443 37.0092 -11137.7 164.167 482.826 161.939 -13354.2 GPRESSURE: 2169400 269.435 -134.951 428.166 -30.1579 768.474 97.8045 312.421 225.026 -1160.68 PRESSAVG: 2169400 541.813 -8.05638 94.0401 -8.05638 637.954 -8.17661 92.3777 -9.13627 -1120.31 GPRESSAVG: 2169400 544.521 -14.7945 97.7564 -8.78383 643.029 -8.56391 86.5073 -16.1288 -1114.99 ENERGY: 2169400 6454.7227 12216.8414 4998.1924 257.6606 -113336.0119 1002.5157 0.7067 0.0000 35327.9116 -53077.4608 309.5212 -88405.3724 -52889.2243 309.4166 -12064.8798 -40.9246 454976.2923 19.8196 24.1859 SMD 2169500 -16.6958 -5.35358 -15.9382 0 0 -131.598 PRESSURE: 2169500 -11488.3 82.9405 -88.3348 82.9405 -11443.2 330.83 -92.1047 327.995 -13012.7 GPRESSURE: 2169500 521.319 35.8204 115.027 144.578 551.887 277.855 -128.687 301.735 -1007.53 PRESSAVG: 2169500 501.789 25.4539 114.913 25.4539 573.879 -70.2788 112.439 -69.855 -1130.65 GPRESSAVG: 2169500 504.077 21.0521 98.8442 33.2719 576.46 -79.8186 128.282 -66.5419 -1134.82 ENERGY: 2169500 6372.4336 12188.9999 5012.2815 268.8967 -113419.4747 1227.4333 1.0738 0.0000 35260.6629 -53087.6930 308.9320 -88348.3558 -52907.5146 309.4099 -11981.4108 21.8907 455273.1392 -18.3280 -18.0929 SMD 2169600 -16.7322 -5.00181 -15.9426 0 0 -130.399 PRESSURE: 2169600 -11905.1 -271.245 -101.899 -271.245 -12003.6 -448.102 -103.19 -447.747 -13449.3 GPRESSURE: 2169600 105.075 -206.66 -59.5166 -152.471 547.686 -484.848 -250.282 -224.129 -1389.97 PRESSAVG: 2169600 505.261 -26.4342 91.9924 -26.4342 634.478 -3.22988 88.84 -4.89741 -1170.68 GPRESSAVG: 2169600 507.256 -21.1754 115.071 -29.2414 639.519 5.67641 84.6189 -11.3532 -1170.13 ENERGY: 2169600 6432.5642 12082.9214 4971.2758 241.4624 -113492.8284 1336.3818 1.2244 0.0000 35334.8942 -53092.1043 309.5824 -88426.9984 -52907.6622 309.3285 -12452.6690 -245.7378 456003.0697 -10.3142 -7.7840 SMD 2169700 -16.9385 -4.46434 -16.0022 0 0 -110.049 PRESSURE: 2169700 -11960.4 -130.012 153.89 -130.012 -12186.4 121.191 153.928 123.134 -13862.2 GPRESSURE: 2169700 224.177 -8.03426 262.409 -91.3956 268.955 -96.5893 80.0483 69.5283 -1519.63 PRESSAVG: 2169700 551.845 31.9592 39.5373 31.9592 606.144 29.8495 37.7375 30.031 -1180.52 GPRESSAVG: 2169700 548.773 24.8578 27.4095 31.1606 609.835 28.4464 38.2924 25.0721 -1177.83 ENERGY: 2169700 6428.1693 12301.7481 5017.9657 234.7369 -113275.3161 1203.7543 1.4359 0.0000 35086.4347 -53001.0712 307.4055 -88087.5058 -52817.6343 308.9082 -12669.6582 -342.1675 456798.2863 -7.5098 -6.4065 SMD 2169800 -17.0145 -4.16273 -16.3248 0 -0 1.66452 PRESSURE: 2169800 -11705.8 -174.506 96.4553 -174.506 -12249.8 -161.591 100.157 -161.171 -13721.1 GPRESSURE: 2169800 396.666 -120.607 -154.229 -0.139791 178.394 -144.629 110.713 -25.7769 -1437.22 PRESSAVG: 2169800 616.483 56.6714 133.345 56.6714 573.348 -44.5395 136.091 -41.343 -1192.86 GPRESSAVG: 2169800 613.406 65.9103 128.893 42.2109 558.002 -44.0045 126.205 -33.2487 -1190.97 ENERGY: 2169800 6407.1221 12237.7471 4969.6049 225.1532 -113206.5786 1219.5497 1.1881 0.0000 35166.3382 -52979.8754 308.1056 -88146.2136 -52795.7532 309.4456 -12558.8886 -287.3877 456065.7024 -1.0096 -6.5209 SMD 2169900 -17.1966 -5.02534 -16.5308 0 -0 72.8989 PRESSURE: 2169900 -11596 258.913 128.215 258.913 -11648.5 -206.57 129.561 -200.552 -12848.8 GPRESSURE: 2169900 524.038 163.531 -77.0478 267.346 723.111 -300.748 25.06 -24.1742 -703.581 PRESSAVG: 2169900 524.418 -32.3319 56.8318 -32.3319 558.12 -154.045 65.003 -152.792 -1086.92 GPRESSAVG: 2169900 520.239 -46.2633 52.5875 -16.9838 563.014 -162.277 68.3409 -141.065 -1097.59 ENERGY: 2169900 6400.3516 12339.6502 5028.8438 248.3950 -113176.9901 1019.3296 0.7623 0.0000 35287.1041 -52852.5535 309.1637 -88139.6576 -52662.2046 309.5106 -12031.0870 181.1893 455980.8435 -1.4597 -4.7784 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2170000 -17.3425 -6.0477 -16.4657 0 -0 49.9099 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2170000 -12071.7 224.903 285.737 224.903 -12119.1 -61.4159 289.798 -50.8993 -13413.4 GPRESSURE: 2170000 119.926 66.7994 262.474 181.567 92.6335 -36.4937 182.583 -101.722 -1519.36 PRESSAVG: 2170000 542.398 95.11 146.894 95.11 667.274 -166.556 147.177 -163.34 -1175.86 GPRESSAVG: 2170000 548.603 100.893 154.866 84.9525 659.027 -160.845 140.386 -165.415 -1169.69 TIMING: 2170000 CPU: 20891.9, 0.0229266/step Wall: 20891.9, 0.0229266/step, 32.4093 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170000 6441.6496 12246.5240 4984.8683 246.6161 -113383.8251 1125.4243 1.1848 0.0000 35472.7879 -52864.7701 310.7905 -88337.5580 -52674.8503 309.8754 -12534.7363 -435.6016 456152.7375 11.2697 12.6464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2170000 WRITING COORDINATES TO DCD FILE AT STEP 2170000 WRITING COORDINATES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART VELOCITIES SMD 2170100 -17.3865 -6.39953 -16.5415 0 -0 75.9152 PRESSURE: 2170100 -11482.2 112.459 -78.5715 112.459 -11398.4 -203.393 -70.0516 -196.83 -12554.9 GPRESSURE: 2170100 851.263 48.184 -55.9214 223.232 476.565 73.7313 -62.815 -70.6958 -327.888 PRESSAVG: 2170100 509.677 -30.0514 189.643 -30.0514 604.268 -44.9744 198.134 -35.5716 -1168.45 GPRESSAVG: 2170100 512.465 -30.8059 194.208 -18.7315 612.46 -44.7952 199.082 -42.6271 -1166.52 ENERGY: 2170100 6457.9070 12233.9770 5026.7119 247.4885 -113620.5361 1453.1219 1.2417 0.0000 35193.7229 -53006.3652 308.3455 -88200.0881 -52821.6799 310.1466 -11811.8209 333.3134 455376.4115 -18.1674 -13.8632 SMD 2170200 -17.1737 -6.14216 -16.3698 0 -0 15.8978 PRESSURE: 2170200 -12134.8 116.23 -101.427 116.23 -11391.7 -115.212 -95.7882 -106.494 -13859.9 GPRESSURE: 2170200 202.229 149.141 60.081 -91.3697 409.288 85.5129 94.4699 -69.9013 -1487.67 PRESSAVG: 2170200 603.599 41.6198 173.985 41.6198 602.8 -33.8166 182.202 -28.0539 -1141.97 GPRESSAVG: 2170200 610.681 40.2181 156.691 39.5225 602.89 -25.8081 179.976 -27.8038 -1144.87 ENERGY: 2170200 6515.5365 12166.0444 4998.5739 234.5577 -113755.2173 1465.4723 1.2332 0.0000 35363.4081 -53010.3913 309.8322 -88373.7994 -52825.3820 309.9610 -12462.1620 -292.0527 455209.8485 21.4749 22.9006 SMD 2170300 -16.8894 -5.63011 -15.9443 0 0 -132.266 PRESSURE: 2170300 -12053.6 83.2195 220.042 83.2195 -11916.8 47.2307 229.722 48.1236 -13414.5 GPRESSURE: 2170300 203.835 -85.7722 106.794 -42.1272 220.377 113.941 209.355 -97.5959 -1389.98 PRESSAVG: 2170300 573.156 -49.0344 52.3654 -49.0344 664.092 58.6911 61.6696 60.3796 -1192.21 GPRESSAVG: 2170300 565.355 -55.0567 64.6429 -52.818 670.795 49.4834 68.6756 65.9045 -1188.11 ENERGY: 2170300 6441.3294 12115.5409 5005.8370 227.3283 -113255.3787 1164.0452 0.8943 0.0000 35222.7836 -53077.6199 308.6001 -88300.4034 -52893.7072 310.6619 -12461.6497 -321.9224 455551.9695 15.0133 16.0128 SMD 2170400 -16.7606 -5.17953 -16.3974 0 -0 24.8175 PRESSURE: 2170400 -11620.3 32.5112 167.484 32.5112 -11047.4 99.5818 172.169 97.155 -12303.2 GPRESSURE: 2170400 1017.26 -57.8548 158.273 -144.516 1534.93 127.053 17.7353 111.536 -138.442 PRESSAVG: 2170400 372.515 -17.5592 78.2523 -17.5592 729.605 74.031 84.2167 74.7636 -1090.46 GPRESSAVG: 2170400 377.695 -11.4379 74.6286 -19.0168 720.989 77.6248 80.5817 73.495 -1091.54 ENERGY: 2170400 6354.4171 12262.6213 4968.5204 241.5387 -113722.1849 1488.2537 1.2788 0.0000 35248.4833 -53157.0715 308.8253 -88405.5548 -52963.7373 309.4940 -11656.9409 804.5830 454249.3174 3.8864 2.3819 SMD 2170500 -17.0855 -4.82122 -16.5281 0 -0 69.8661 PRESSURE: 2170500 -12160 185.445 29.9224 185.445 -11953.9 -459.226 34.1092 -461.367 -13377.7 GPRESSURE: 2170500 230.064 -152.183 142.314 -44.6684 404.397 -308.015 130.845 -193.525 -1191.85 PRESSAVG: 2170500 473.871 -40.6281 136.531 -40.6281 694.218 -32.9284 142.304 -35.5436 -1102.29 GPRESSAVG: 2170500 469.483 -34.6636 144.356 -46.5115 699.599 -33.8917 144.375 -39.1193 -1100.4 ENERGY: 2170500 6405.5980 12345.6654 4986.0378 257.6986 -113373.5962 1202.7218 1.8007 0.0000 35077.4767 -53096.5972 307.3270 -88174.0738 -52911.9272 309.3188 -12497.1914 -185.7977 455594.0225 21.9336 22.8926 SMD 2170600 -17.319 -5.10373 -16.3354 0 -0 2.5857 PRESSURE: 2170600 -11668.8 86.8051 404.125 86.8051 -11584.5 -268.621 407.324 -271.225 -13222.6 GPRESSURE: 2170600 714.776 95.4106 456.614 161.378 569.779 -225.13 454.808 -47.4578 -655.456 PRESSAVG: 2170600 456.368 25.226 190.698 25.226 646.896 -22.8237 194.435 -29.9589 -1147.87 GPRESSAVG: 2170600 453.395 25.8846 190.639 35.8382 646.745 -22.7368 197.303 -34.3159 -1150.25 ENERGY: 2170600 6422.7026 12298.0739 5046.2062 243.0018 -113685.8905 1414.0844 1.5908 0.0000 35203.1187 -53057.1120 308.4278 -88260.2307 -52873.8629 308.6718 -12158.6463 209.6997 454489.1059 -14.8679 -16.7017 SMD 2170700 -17.5684 -5.2341 -16.7564 0 -0 148.472 PRESSURE: 2170700 -11714 -50.0359 252.771 -50.0359 -11742.5 -214.705 250.583 -207.72 -13685.2 GPRESSURE: 2170700 582.873 144.154 204.316 49.7366 497.508 -22.3418 348.558 -251.985 -1392.37 PRESSAVG: 2170700 597.568 92.0571 107.339 92.0571 613.383 -32.1768 109.797 -27.3895 -1211.66 GPRESSAVG: 2170700 593.217 86.2548 106.069 98.8102 611.167 -23.6257 108.952 -22.7016 -1207.68 ENERGY: 2170700 6505.1353 12296.7801 4995.5727 267.2542 -113608.7827 1274.6623 1.9694 0.0000 35306.6604 -52960.7482 309.3350 -88267.4086 -52776.1426 309.5700 -12380.5660 -103.9974 454452.1113 -0.2349 -1.0980 SMD 2170800 -17.4489 -5.20614 -16.8183 0 -0 169.636 PRESSURE: 2170800 -11530.1 -160.692 94.9075 -160.692 -11506.8 251.908 91.5209 257.098 -13760.2 GPRESSURE: 2170800 474.622 91.6557 78.7104 -12.1593 650.09 255.718 -102.261 347.04 -1569.16 PRESSAVG: 2170800 570.688 45.1155 169.943 45.1155 665.65 49.9656 168.081 56.8468 -1149.05 GPRESSAVG: 2170800 572.684 47.3253 158.754 39.7357 665.675 39.5519 172.587 60.1411 -1150.54 ENERGY: 2170800 6509.8220 12202.5752 4999.2670 251.8963 -113497.6146 1182.9060 0.7709 0.0000 35370.3742 -52980.0031 309.8932 -88350.3773 -52797.8509 310.3155 -12265.7017 -148.1491 455959.1702 29.0960 29.2716 SMD 2170900 -17.5546 -5.51749 -16.6552 0 -0 112.627 PRESSURE: 2170900 -11036.6 -131.619 -15.5661 -131.619 -11002.6 -117.538 -13.3699 -113.573 -12114.9 GPRESSURE: 2170900 945.701 -65.0327 -47.7524 8.50827 988.645 -78.5432 54.093 -251.885 -215.808 PRESSAVG: 2170900 452.375 54.7648 33.1679 54.7648 576.89 24.9426 29.2707 28.7378 -1082.58 GPRESSAVG: 2170900 460.073 53.8504 33.3647 55.4653 569.39 18.762 27.7452 18.3258 -1082.16 ENERGY: 2170900 6279.1836 12312.5626 5021.3115 267.8288 -113758.6535 1619.8261 0.8466 0.0000 35247.0206 -53010.0737 308.8125 -88257.0943 -52829.0001 309.8284 -11384.7063 572.8461 455062.5458 -17.7728 -17.5667 SMD 2171000 -17.2681 -5.68009 -16.371 0 -0 13.5573 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2171000 -11956.8 -147.084 33.6568 -147.084 -11656.9 51.6938 37.9241 58.5663 -13476.2 GPRESSURE: 2171000 309.741 -73.644 76.4292 -23.2957 613.18 60.2149 166.953 16.7705 -1331.73 PRESSAVG: 2171000 466.228 34.4916 24.4355 34.4916 568.417 25.3401 27.0702 29.0347 -1020.96 GPRESSAVG: 2171000 464.436 35.7768 31.3646 27.0843 576.323 21.0825 27.333 42.3352 -1022.33 TIMING: 2171000 CPU: 20914.7, 0.0228593/step Wall: 20914.7, 0.0228593/step, 32.3078 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2171000 6439.3180 12177.7443 5063.6070 240.5732 -113093.5876 1040.4523 1.7399 0.0000 35290.7733 -52839.3795 309.1958 -88130.1528 -52658.4486 309.3565 -12363.3171 -136.2700 455182.8309 4.5615 6.1416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2171000 WRITING COORDINATES TO DCD FILE AT STEP 2171000 WRITING COORDINATES TO RESTART FILE AT STEP 2171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2171000 FINISHED WRITING RESTART VELOCITIES SMD 2171100 -17.2334 -5.72166 -16.4187 0 -0 29.7595 PRESSURE: 2171100 -11834 -69.8164 -91.6336 -69.8164 -11449 -106.335 -81.5547 -97.8752 -13426 GPRESSURE: 2171100 476.104 15.1589 131.435 -77.9081 772.67 -214.911 103.958 -145.84 -1226.25 PRESSAVG: 2171100 591.467 59.923 23.1104 59.923 424.377 57.824 33.5968 66.3824 -1041.28 GPRESSAVG: 2171100 592.361 66.7537 28.6408 56.6372 430.46 67.8388 31.5861 60.9494 -1041.58 ENERGY: 2171100 6391.1850 12258.6504 5079.2805 256.1053 -113650.0504 1469.8724 1.9421 0.0000 35272.2549 -52920.7597 309.0336 -88193.0146 -52733.9022 310.1548 -12236.3157 7.5071 455762.3145 -8.4781 -6.2533 SMD 2171200 -17.3318 -5.95727 -16.531 0 -0 68.4337 PRESSURE: 2171200 -12205.2 476.149 106.065 476.149 -11508.9 -167.779 117.273 -157.883 -13720.2 GPRESSURE: 2171200 181.182 189.695 2.37693 397.687 498.023 -299.96 114.555 -193.517 -1740.94 PRESSAVG: 2171200 524.385 110.939 65.1645 110.939 546.045 110.723 75.8004 122.94 -1103.87 GPRESSAVG: 2171200 522.041 105.869 49.184 124.816 543.218 112.506 72.5084 117.876 -1108.56 ENERGY: 2171200 6389.3748 12097.5023 5036.7889 253.0293 -112932.9319 1023.6528 1.6222 0.0000 35165.1035 -52965.8580 308.0948 -88130.9615 -52778.5458 309.3965 -12478.1366 -353.9112 456448.9567 -11.1475 -14.4340 LDB: ============= START OF LOAD BALANCING ============== 20926.9 LDB: ============== END OF LOAD BALANCING =============== 20926.9 SMD 2171300 -17.6252 -5.94419 -16.6282 0 -0 101.84 PRESSURE: 2171300 -11530.8 395.695 232.516 395.695 -11358.8 -4.16409 240.189 8.15643 -13843.7 GPRESSURE: 2171300 925.968 279.421 149.152 215.957 720.751 32.2158 48.8657 -56.965 -1101.59 PRESSAVG: 2171300 678.955 63.2333 106.429 63.2333 663.198 45.244 114.355 55.0497 -1274.09 GPRESSAVG: 2171300 670.706 58.5125 119.823 52.8751 667.06 46.8232 108.536 52.1219 -1268.03 ENERGY: 2171300 6312.8839 12182.9028 5011.2641 241.0593 -113302.9619 1232.1975 1.4954 0.0000 35383.3831 -52937.7758 310.0072 -88321.1589 -52741.7221 308.8185 -12244.4095 181.7105 455359.1253 22.6882 23.2459 LDB: ============= START OF LOAD BALANCING ============== 20929.2 LDB: TIME 20929.2 LOAD: AVG 1.50759 MAX 1.54265 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22649 LDB: TIME 20929.2 LOAD: AVG 1.50759 MAX 1.54265 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22649 LDB: ============== END OF LOAD BALANCING =============== 20929.2 SMD 2171400 -17.8752 -5.39875 -16.4608 0 -0 43.3563 PRESSURE: 2171400 -12000.7 -336.433 8.91713 -336.433 -11502.4 174.093 21.0038 184.075 -13453.1 GPRESSURE: 2171400 444.512 -51.3374 56.9225 61.4838 523.314 238.137 -15.3242 125.625 -1296.62 PRESSAVG: 2171400 528.461 40.7191 63.2875 40.7191 620.389 59.57 71.4891 72.0421 -1173.1 GPRESSAVG: 2171400 538.922 46.503 66.6952 45.5533 609.623 54.0966 76.1823 64.1176 -1170.92 ENERGY: 2171400 6416.4509 12171.0356 4981.4797 249.4626 -113239.0209 1163.3620 0.8271 0.0000 35388.7455 -52867.6577 310.0542 -88256.4032 -52678.9510 309.9905 -12318.7220 -109.5983 456157.6829 -8.0825 -7.4600 SMD 2171500 -17.6412 -5.41449 -16.212 0 0 -43.4302 PRESSURE: 2171500 -11425.4 -150.115 -73.2113 -150.115 -11367.9 166.935 -65.4685 179.606 -12991.7 GPRESSURE: 2171500 870.523 -67.3028 51.2217 -10.0077 654.191 106.396 77.5869 134.145 -892.428 PRESSAVG: 2171500 628.042 26.5353 31.23 26.5353 515.21 89.4487 39.5419 101.911 -1138.54 GPRESSAVG: 2171500 620.502 31.2435 25.322 24.7187 519.233 83.9452 49.0575 116.369 -1142.6 ENERGY: 2171500 6257.5397 12254.0788 5019.5346 272.5779 -113200.1289 1188.8688 0.7497 0.0000 35280.9061 -52925.8733 309.1094 -88206.7793 -52735.7672 309.1185 -11928.3268 210.7618 456583.3021 1.5719 -0.9558 SMD 2171600 -17.2572 -5.82835 -16.4341 0 -0 33.3735 PRESSURE: 2171600 -11357 -25.9166 -9.63271 -25.9166 -11247.1 222.046 -5.35228 245.615 -13145.9 GPRESSURE: 2171600 829.984 210.731 131.088 -81.435 618.515 1.63829 31.8444 85.1431 -1039.31 PRESSAVG: 2171600 580.434 -31.0728 -42.2627 -31.0728 446.902 29.1533 -34.6522 48.6473 -1072.7 GPRESSAVG: 2171600 580.652 -32.2742 -43.8998 -27.9411 445.586 42.6876 -39.8851 51.3234 -1070.95 ENERGY: 2171600 6367.2787 12235.7962 5020.1991 247.5541 -113685.7651 1472.7779 1.4699 0.0000 35340.4805 -53000.2086 309.6313 -88340.6891 -52816.2282 309.5487 -11916.6645 136.3953 455583.9356 -15.1207 -14.9029 SMD 2171700 -17.2023 -5.91114 -16.2767 0 0 -21.6371 PRESSURE: 2171700 -11544.3 -29.2572 -150.693 -29.2572 -11533.2 354.119 -136.846 363.721 -12896.2 GPRESSURE: 2171700 657.054 144.81 -224.586 -62.4046 543.906 285.222 -239.532 257.158 -936.508 PRESSAVG: 2171700 632.184 55.0786 43.9022 55.0786 445.568 146.454 51.4959 163.805 -1119.33 GPRESSAVG: 2171700 638.957 51.9678 40.0481 52.0769 455.391 147.791 46.8478 153.413 -1126.47 ENERGY: 2171700 6346.1100 12248.7239 5007.0476 237.5496 -113203.8320 1148.2353 1.5962 0.0000 35170.4158 -53044.1538 308.1413 -88214.5695 -52859.3613 309.5175 -11991.2276 88.1507 455957.2478 -13.8582 -10.7073 SMD 2171800 -17.4137 -5.61031 -16.3692 0 -0 10.1303 PRESSURE: 2171800 -11711.4 142.587 93.8265 142.587 -11726.9 172.081 109.558 177.527 -13143.4 GPRESSURE: 2171800 820.932 20.5199 50.9429 53.3398 564.45 156.875 17.0585 198.896 -1023.91 PRESSAVG: 2171800 574.006 10.7325 90.3428 10.7325 483.711 47.1132 103.5 52.6168 -1046.75 GPRESSAVG: 2171800 576.401 9.16532 96.7327 8.93594 485.995 51.6423 105.782 55.0681 -1049.02 ENERGY: 2171800 6312.9518 12285.8023 5020.8904 267.2503 -113228.4842 1138.5703 1.5682 0.0000 35109.3730 -53092.0780 307.6065 -88201.4510 -52911.0584 308.9568 -12193.8939 120.4912 455862.9317 3.6547 4.4600 SMD 2171900 -17.0573 -5.17922 -16.5386 0 -0 68.6623 PRESSURE: 2171900 -11581 -160.118 -0.0945475 -160.118 -11476.2 -178.947 13.2437 -164.673 -13267.9 GPRESSURE: 2171900 972.866 -129.009 95.8763 -97.0114 930.792 -74.306 -151.578 42.718 -1026.41 PRESSAVG: 2171900 649.134 74.2328 41.6143 74.2328 615.333 13.1177 55.2661 23.1796 -1225.82 GPRESSAVG: 2171900 649.516 70.9073 46.6082 74.161 611.143 6.64206 51.1484 31.134 -1218.15 ENERGY: 2171900 6400.0394 12359.5900 5005.9351 237.5686 -113545.5194 1279.7179 1.8279 0.0000 35243.5741 -53017.2663 308.7823 -88260.8405 -52832.4697 309.2774 -12108.3889 292.4149 455228.5871 12.8813 14.1698 SMD 2172000 -17.157 -5.00914 -16.6095 0 -0 92.9193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2172000 WRITING COORDINATES TO RESTART FILE AT STEP 2172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2172000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2172000 -11751.6 348.254 3.60963 348.254 -11977.4 82.7736 17.5672 97.0094 -12899.2 GPRESSURE: 2172000 416.025 439.838 47.9785 396.708 350.292 10.6154 66.9961 204.617 -899.099 PRESSAVG: 2172000 621.281 60.5576 14.3654 60.5576 497.663 64.1976 28.3893 80.8994 -1072.6 GPRESSAVG: 2172000 615.16 63.0914 14.6952 63.3013 494.127 65.0506 26.0572 82.089 -1077.87 TIMING: 2172000 CPU: 20937.7, 0.0229475/step Wall: 20937.7, 0.0229475/step, 32.4261 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2172000 6417.5485 12246.4711 5037.9433 264.4775 -113189.4441 1003.8310 1.9054 0.0000 35138.7821 -53078.4853 307.8642 -88217.2674 -52897.0795 308.8186 -12209.4087 -44.2606 456357.8530 15.4466 10.4719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2172000 SMD 2172100 -17.3819 -4.96961 -16.2413 0 0 -35.3179 PRESSURE: 2172100 -11782.8 -325.793 179.777 -325.793 -11446.3 13.0932 194.75 29.8511 -13558.1 GPRESSURE: 2172100 635.587 -129.223 64.1052 -186.17 911.484 154.574 76.3143 214.855 -1276.29 PRESSAVG: 2172100 561.837 1.38166 25.38 1.38166 664.921 70.4871 39.7888 84.2078 -1209.18 GPRESSAVG: 2172100 559.854 1.84921 9.7348 0.493152 668.357 68.3357 51.7627 78.0984 -1200.89 ENERGY: 2172100 6428.4742 12299.4661 5066.4230 265.9729 -113432.3786 1275.0287 1.7518 0.0000 35086.6614 -53008.6005 307.4075 -88095.2619 -52822.6071 309.6936 -12262.3870 90.2597 455111.5290 5.8596 9.1073 SMD 2172200 -17.2654 -4.95135 -15.7817 0 0 -195.325 PRESSURE: 2172200 -11576.9 145.636 -207.825 145.636 -11872.7 -177.61 -192.29 -163.611 -13198.3 GPRESSURE: 2172200 671.91 228.486 -296.433 205.791 628.77 315.431 5.84676 98.3693 -1127.06 PRESSAVG: 2172200 486.369 -20.9564 53.6877 -20.9564 548.966 41.9884 68.8382 57.7514 -1073.83 GPRESSAVG: 2172200 490.119 -16.6436 60.4987 -23.0089 549.231 43.2048 65.21 59.2819 -1082.47 ENERGY: 2172200 6319.5734 12225.1999 4973.3534 253.9040 -113542.8455 1289.5395 1.3338 0.0000 35419.9529 -53059.9886 310.3276 -88479.9415 -52875.2572 309.6360 -12215.9733 57.8739 456242.1976 -12.8298 -14.3743 SMD 2172300 -17.3068 -5.14119 -16.281 0 0 -22.2477 PRESSURE: 2172300 -11766 -117.686 127.543 -117.686 -11619.6 -1.3427 137.111 0.922553 -12995.2 GPRESSURE: 2172300 477.069 -143.328 23.6508 -159.481 552.225 174.649 72.7834 113.882 -1223.56 PRESSAVG: 2172300 564.583 -27.0255 29.2006 -27.0255 614.055 80.9578 42.217 90.5876 -1222.37 GPRESSAVG: 2172300 557.883 -38.6865 30.3425 -38.1644 606.746 86.5682 46.6665 84.5155 -1216.7 ENERGY: 2172300 6306.4795 12394.4806 5016.4272 255.6956 -113587.2811 1346.3975 1.4265 0.0000 35196.5453 -53069.8289 308.3702 -88266.3742 -52885.9650 309.2558 -12126.9321 -64.7541 456223.1423 -14.5777 -17.3583 SMD 2172400 -18.0878 -5.50799 -16.9492 0 -0 209.564 PRESSURE: 2172400 -11541 -432.652 -220.809 -432.652 -11680.9 -85.8344 -179.824 -94.3406 -13230.2 GPRESSURE: 2172400 871.954 -180.645 -59.3503 -180.379 727.179 -1.17459 -75.5984 139.153 -1221.89 PRESSAVG: 2172400 559.051 -82.6262 53.0251 -82.6262 593.422 -69.6484 69.208 -68.7291 -1139.21 GPRESSAVG: 2172400 564.361 -74.1144 59.4678 -65.2179 595.127 -73.5876 65.9062 -67.2371 -1141.02 ENERGY: 2172400 6411.1323 12113.9969 5010.4575 267.5997 -113466.8368 1393.4812 1.1287 0.0000 35115.5060 -53153.5345 307.6602 -88269.0405 -52969.2466 308.9846 -12150.7023 125.7487 456972.6394 4.4201 6.1575 SMD 2172500 -17.6564 -6.1644 -16.5081 0 -0 55.9516 PRESSURE: 2172500 -11938.4 -296.489 264.762 -296.489 -11805.2 66.1296 281.027 82.1669 -13842.4 GPRESSURE: 2172500 313.111 -103.081 309.812 7.01569 509.791 99.1808 208.527 137.987 -1543.56 PRESSAVG: 2172500 497.723 -27.1984 67.724 -27.1984 586.969 26.1477 81.0053 36.1899 -1082.81 GPRESSAVG: 2172500 498.029 -29.3355 62.4947 -40.0626 590.346 27.1754 79.2853 46.0469 -1086.97 ENERGY: 2172500 6327.3770 12200.1545 5011.0306 256.4519 -113512.2746 1372.5936 2.8183 0.0000 35173.6882 -53168.1605 308.1700 -88341.8487 -52982.5710 308.7373 -12528.6399 -240.2204 456138.3610 0.6257 0.4696 SMD 2172600 -17.3133 -6.52707 -16.0329 0 0 -109.47 PRESSURE: 2172600 -11179.8 -136.125 105.52 -136.125 -11249.9 151.899 116.05 175.026 -12551.1 GPRESSURE: 2172600 1007.7 -88.8936 119.867 32.2116 1045.74 -12.8856 27.319 -42.0881 -770.539 PRESSAVG: 2172600 635.761 -185.872 65.6862 -185.872 560.346 62.7374 81.3787 83.0038 -1151.74 GPRESSAVG: 2172600 627.568 -186.749 73.4162 -173.833 556.685 52.8085 66.5572 83.1197 -1149.01 ENERGY: 2172600 6332.2159 12224.5832 5002.6744 248.3786 -113713.2924 1474.6159 2.6799 0.0000 35247.6425 -53180.5022 308.8179 -88428.1447 -52992.3920 308.6724 -11660.2871 427.6337 455518.1160 14.7888 11.7477 SMD 2172700 -17.4415 -6.60033 -15.9266 0 0 -146.746 PRESSURE: 2172700 -12119.8 -454.48 225.258 -454.48 -11442.4 334.35 238.745 354.142 -13319.5 GPRESSURE: 2172700 249.427 -105.663 149.89 -273.076 568.379 224.723 153.019 133.653 -1360.95 PRESSAVG: 2172700 684.153 -165.717 102.689 -165.717 499.216 111.24 113.335 132.437 -1126.86 GPRESSAVG: 2172700 693.216 -158.236 98.1094 -181.137 503.83 120.591 122.734 124.077 -1126.49 ENERGY: 2172700 6362.6866 12230.5966 4992.3673 252.1865 -113467.7952 1254.4378 1.8788 0.0000 35366.6006 -53007.0412 309.8602 -88373.6418 -52827.8938 309.6564 -12293.9023 -181.0481 455163.0631 18.8350 23.5171 SMD 2172800 -17.4664 -6.60484 -15.898 0 0 -157.035 PRESSURE: 2172800 -11341.5 -395.84 279.053 -395.84 -11246.6 308.317 287.993 321.146 -13077.5 GPRESSURE: 2172800 514.658 -177.513 159.246 -157.968 729.76 173.915 224.428 182.919 -1084.24 PRESSAVG: 2172800 565.82 -147.529 118.768 -147.529 525.367 112.055 130.138 132.963 -1110.85 GPRESSAVG: 2172800 565.518 -155.773 124.764 -136.662 528.127 111.234 124.513 138.272 -1105.18 ENERGY: 2172800 6340.1006 12273.4640 5030.4621 262.9058 -113395.3860 1192.5913 1.6652 0.0000 35246.9182 -53047.2786 308.8116 -88294.1969 -52863.0875 309.3593 -11888.5346 53.3941 454349.8864 -6.5532 -3.8456 SMD 2172900 -17.6849 -6.54536 -16.0362 0 0 -109.355 PRESSURE: 2172900 -11638.7 -124.814 -81.6412 -124.814 -11711.3 353.039 -78.8126 362.169 -13112.8 GPRESSURE: 2172900 589.794 16.3701 34.6341 -31.7093 448.396 250.18 93.9097 0.731035 -894.129 PRESSAVG: 2172900 675.481 -116.175 71.3749 -116.175 599.686 40.4383 78.063 53.4941 -1264.44 GPRESSAVG: 2172900 676.598 -117.817 59.0347 -116.924 600.478 38.7183 84.7059 56.4219 -1271.17 ENERGY: 2172900 6345.7789 12286.9845 4978.6435 242.3862 -113409.5506 1276.9395 0.8776 0.0000 35258.0453 -53019.8953 308.9091 -88277.9405 -52830.7000 309.7810 -12154.2645 48.0203 454768.9306 3.5755 1.9674 SMD 2173000 -17.9197 -6.42843 -16.6501 0 -0 103.562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2173000 -12128.2 -452.533 -553.817 -452.533 -11652 255.114 -553.761 267.512 -13085.3 GPRESSURE: 2173000 496.194 -253.929 -182.468 -354.472 645.585 100.688 -149.074 88.8016 -936.653 PRESSAVG: 2173000 445.646 -56.4107 -39.4441 -56.4107 673.037 59.6903 -39.2686 69.3467 -1157.15 GPRESSAVG: 2173000 447.928 -51.8973 -44.4712 -65.2024 668.867 65.5968 -39.2328 60.4281 -1151.57 TIMING: 2173000 CPU: 20960.6, 0.0229351/step Wall: 20960.6, 0.0229351/step, 32.4021 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2173000 6285.0181 12344.3341 5020.8116 249.7828 -113477.3682 1372.5190 0.9074 0.0000 35288.0207 -52915.9746 309.1717 -88203.9953 -52732.2357 309.7315 -12288.4914 68.3754 455361.8433 -12.8234 -11.5913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2173000 WRITING COORDINATES TO DCD FILE AT STEP 2173000 WRITING COORDINATES TO RESTART FILE AT STEP 2173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2173000 FINISHED WRITING RESTART VELOCITIES SMD 2173100 -17.8885 -5.73876 -16.7141 0 -0 125.448 PRESSURE: 2173100 -11545.3 -181.608 31.8506 -181.608 -11469.9 -4.28135 28.981 5.73213 -13299.3 GPRESSURE: 2173100 567.027 10.2988 131.286 -100.03 708.568 -129.18 62.24 -167.354 -1042.87 PRESSAVG: 2173100 617.362 -55.2707 -19.3848 -55.2707 663.58 25.3687 -12.3505 37.2575 -1210.3 GPRESSAVG: 2173100 618.177 -62.7957 -1.08325 -52.3124 660.777 16.4415 -12.3803 49.1606 -1218.01 ENERGY: 2173100 6397.0558 12209.1699 5041.8928 243.9724 -113189.3799 1155.1653 0.9834 0.0000 35330.1235 -52811.0168 309.5406 -88141.1403 -52623.8745 309.7590 -12104.8053 77.5749 456162.9965 23.5473 20.3148 SMD 2173200 -17.5718 -5.30306 -16.3246 0 0 -10.2109 PRESSURE: 2173200 -11898.4 254.218 -188.959 254.218 -11759.3 282.027 -187.557 298.596 -13797.3 GPRESSURE: 2173200 482.492 79.9501 -137.898 161.363 526.409 72.9493 -303.953 49.7787 -1373.34 PRESSAVG: 2173200 655.738 -98.7781 -42.4363 -98.7781 567.893 -27.368 -36.4708 -17.5695 -1197.23 GPRESSAVG: 2173200 649.899 -93.4846 -57.8836 -88.8563 576.536 -24.7187 -33.5782 -20.0756 -1197.47 ENERGY: 2173200 6368.4571 12173.8315 4998.6214 253.2843 -113404.1714 1305.2068 1.0377 0.0000 35415.6147 -52888.1179 310.2896 -88303.7326 -52701.7180 309.5799 -12485.0129 -121.4792 456043.6975 8.8013 9.6557 SMD 2173300 -17.2782 -5.13607 -16.0617 0 0 -101.89 PRESSURE: 2173300 -11828.3 41.6333 -146.679 41.6333 -12102.5 325.656 -143.26 349.459 -13265 GPRESSURE: 2173300 689.767 -81.3425 -83.3343 -120.312 359.365 153.152 -107.893 98.5492 -1152.16 PRESSAVG: 2173300 647.814 -57.1887 -10.4488 -57.1887 558.951 -91.3409 -6.60364 -72.6783 -1256.28 GPRESSAVG: 2173300 649.231 -55.4954 -9.74662 -53.7734 553.86 -88.4274 -5.53918 -80.923 -1257.19 ENERGY: 2173300 6342.4654 12218.4954 5055.6879 252.8601 -113414.3860 1391.3233 1.6504 0.0000 35240.3913 -52911.5121 308.7544 -88151.9035 -52720.0056 310.1976 -12398.6095 -34.3430 455993.9638 -16.5042 -18.0332 SMD 2173400 -17.0264 -5.30079 -16.498 0 -0 49.3158 PRESSURE: 2173400 -11712.6 154.729 -439.431 154.729 -12343.7 -91.3742 -439.35 -69.7704 -12948.7 GPRESSURE: 2173400 471.471 386.412 -210.528 48.8705 -122.388 10.7421 -204.195 -130.97 -1161.96 PRESSAVG: 2173400 635.025 -7.73547 -22.951 -7.73547 572.425 63.5994 -20.9055 85.4818 -1148.05 GPRESSAVG: 2173400 632.356 -14.3644 -8.07086 -6.5611 572.124 63.8643 -16.6132 90.1587 -1151.15 ENERGY: 2173400 6397.2156 12086.4650 4991.0451 251.2732 -113382.3356 1348.8700 1.1649 0.0000 35365.2560 -52941.0459 309.8484 -88306.3019 -52751.8183 309.2165 -12335.0313 -270.9602 457739.8440 19.8014 17.7763 SMD 2173500 -16.8795 -5.72101 -16.7392 0 -0 132.791 PRESSURE: 2173500 -11895.8 -227.59 144.255 -227.59 -11636.2 -202.564 138.32 -186.307 -13510.6 GPRESSURE: 2173500 327.693 -236.561 43.4318 -260.17 410.639 28.6175 145.208 55.1268 -1581 PRESSAVG: 2173500 581.675 -46.4771 -54.5317 -46.4771 528.023 -38.8405 -55.255 -17.2518 -1189.17 GPRESSAVG: 2173500 584.922 -39.2727 -62.7486 -50.5222 524.016 -37.0398 -61.49 -9.71379 -1181.56 ENERGY: 2173500 6444.5556 12319.4278 5031.0442 242.0656 -113494.6422 1254.1963 1.0176 0.0000 35297.9516 -52904.3834 309.2587 -88202.3350 -52721.1244 309.5449 -12347.5576 -280.8905 457532.7788 -26.4894 -24.2084 SMD 2173600 -17.0058 -6.12684 -16.6086 0 -0 87.0635 PRESSURE: 2173600 -11652.5 -50.9358 -166.15 -50.9358 -11597.1 -83.2621 -166.705 -66.039 -13795.3 GPRESSURE: 2173600 824.555 -8.75699 58.0893 -132.164 448.281 83.2124 -37.9917 -87.8136 -1693.77 PRESSAVG: 2173600 636.38 45.754 93.3972 45.754 562.18 14.0443 90.4608 27.7815 -1161.47 GPRESSAVG: 2173600 640.221 41.2227 91.7881 43.0475 559.496 12.6615 97.3459 24.2151 -1158.61 ENERGY: 2173600 6498.5774 11978.0926 5039.5703 250.7569 -113350.0266 1328.4675 0.9123 0.0000 35236.1277 -53017.5220 308.7170 -88253.6497 -52827.5976 309.2229 -12348.3115 -140.3100 456804.6676 12.3636 13.7037 SMD 2173700 -17.0069 -6.1875 -16.3998 0 -0 14.1783 PRESSURE: 2173700 -11830.1 4.2122 -523.261 4.2122 -11357 123.959 -521.387 135.431 -13896.5 GPRESSURE: 2173700 378.145 170.609 -245.174 -151.449 493.992 172.257 -170.237 86.5201 -1894.26 PRESSAVG: 2173700 597.913 46.8287 -13.8465 46.8287 658.197 -110.552 -14.8262 -97.2345 -1204.28 GPRESSAVG: 2173700 595.228 46.9551 -6.70792 40.4566 654.804 -110.431 -18.8497 -106.321 -1206.83 ENERGY: 2173700 6442.4050 12141.1382 5021.1489 232.6218 -113002.5203 889.2876 0.7837 0.0000 35333.4417 -52941.6935 309.5696 -88275.1351 -52755.1344 309.4095 -12361.2061 -340.7081 457865.0502 17.2783 14.3995 SMD 2173800 -16.8226 -6.35961 -16.228 0 0 -45.8659 PRESSURE: 2173800 -11476.8 168.309 168.142 168.309 -11217.8 45.4093 176.839 52.5935 -13240.3 GPRESSURE: 2173800 618.232 98.5112 206.386 60.3475 607.78 39.5393 90.9094 12.9665 -1089.87 PRESSAVG: 2173800 567.411 147.882 62.95 147.882 599.992 -144.211 66.5525 -134.607 -1222.11 GPRESSAVG: 2173800 560.072 153.847 64.3748 147.391 605.841 -154.28 62.2885 -118.637 -1211.5 ENERGY: 2173800 6408.4312 12115.7989 5017.3129 254.9743 -113084.9693 1073.3172 1.0149 0.0000 35301.0472 -52913.0727 309.2858 -88214.1199 -52727.5364 309.7850 -11978.2746 45.3801 456067.3644 -18.2360 -15.1968 SMD 2173900 -16.8843 -6.37255 -16.155 0 0 -71.5471 PRESSURE: 2173900 -11739.9 176.324 1.56156 176.324 -11601.5 -417.75 14.9102 -409.074 -13608.2 GPRESSURE: 2173900 308.272 74.2679 -3.84425 115.089 303.168 -35.999 -81.2327 -137.481 -1487.71 PRESSAVG: 2173900 570.524 44.1006 63.9667 44.1006 600.164 -24.5031 76.5669 -19.7383 -1177.31 GPRESSAVG: 2173900 575.898 50.4648 59.3958 55.1974 614.054 -2.89875 76.0096 -35.9942 -1183.88 ENERGY: 2173900 6423.1399 12178.2257 4968.0230 229.1770 -113234.7597 1045.7863 1.4450 0.0000 35426.9608 -52962.0020 310.3890 -88388.9628 -52770.7765 310.1968 -12316.5450 -292.0891 456729.5366 -2.2083 2.0241 SMD 2174000 -16.738 -6.25475 -16.0728 0 0 -100.479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2174000 -11663.1 129.516 51.2643 129.516 -11812 -120.134 64.3069 -109.713 -13359.8 GPRESSURE: 2174000 598.567 125.195 161.899 216.186 337.327 69.9489 -34.1071 195.859 -1164.23 PRESSAVG: 2174000 660.649 88.5828 81.3058 88.5828 566.732 -125.477 92.8717 -115.212 -1156.83 GPRESSAVG: 2174000 655.858 65.6225 87.1232 90.5033 565.23 -129.308 81.9691 -107.017 -1163.41 TIMING: 2174000 CPU: 20983.6, 0.0229839/step Wall: 20983.6, 0.0229839/step, 32.4647 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2174000 6303.6343 12216.9281 5077.6281 251.9650 -113083.4343 1010.0368 1.6289 0.0000 35274.9827 -52946.6304 309.0575 -88221.6131 -52761.8239 309.6310 -12278.2740 -76.1136 456098.6866 23.5176 19.2257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2174000 WRITING COORDINATES TO DCD FILE AT STEP 2174000 WRITING COORDINATES TO RESTART FILE AT STEP 2174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2174000 FINISHED WRITING RESTART VELOCITIES SMD 2174100 -16.7701 -6.08653 -16.1442 0 0 -76.0195 PRESSURE: 2174100 -11654.9 -161.934 369.895 -161.934 -11440.4 -384.04 377.397 -376.649 -13057.2 GPRESSURE: 2174100 639.366 204.636 292.523 75.8885 781.416 -94.4797 290.312 -248.296 -974.791 PRESSAVG: 2174100 453.068 15.9045 171.197 15.9045 540.862 -77.438 179.894 -70.3879 -1061.52 GPRESSAVG: 2174100 459.996 29.3669 157.895 8.03791 534.046 -82.1143 195.969 -63.0169 -1062.16 ENERGY: 2174100 6392.6303 12198.4900 5087.1809 263.0316 -113115.9074 1116.3409 0.5436 0.0000 35036.0394 -53021.6505 306.9640 -88057.6899 -52833.4388 309.0666 -12050.8339 148.6639 457072.8089 -22.5297 -22.7050 SMD 2174200 -17.2636 -5.94563 -16.3661 0 -0 0.714641 PRESSURE: 2174200 -11792.8 -116.032 15.2473 -116.032 -11320.8 -325.751 20.8308 -315.407 -12694.1 GPRESSURE: 2174200 542.5 196.262 -0.466144 116.324 686.803 -287.948 14.9287 -282.758 -801.188 PRESSAVG: 2174200 499.432 61.1094 96.6804 61.1094 628.96 -124.636 104.81 -117.515 -1073.88 GPRESSAVG: 2174200 492.413 56.9427 104.42 65.1442 625.994 -123.131 95.5649 -126.297 -1072.55 ENERGY: 2174200 6290.9186 12128.2270 5023.7647 246.9244 -113464.6255 1411.5892 1.0370 0.0000 35394.3408 -52967.8237 310.1032 -88362.1645 -52786.0606 309.4367 -11935.8820 142.7049 457005.0856 18.1708 15.2851 SMD 2174300 -17.1463 -5.46111 -16.418 0 -0 18.4116 PRESSURE: 2174300 -11729.9 -519.861 20.1553 -519.861 -11580.9 -89.3227 27.9515 -87.3449 -13208.6 GPRESSURE: 2174300 563.862 -282.843 39.4623 -307.185 704.623 -69.5566 24.5284 95.7282 -1508.78 PRESSAVG: 2174300 365.85 -96.5859 55.8652 -96.5859 682.298 -96.6945 63.1297 -90.0846 -1168.06 GPRESSAVG: 2174300 371.082 -99.4081 55.1574 -103.741 678.442 -91.4741 62.8806 -97.2327 -1167.58 ENERGY: 2174300 6439.3973 12256.4362 4981.3271 243.6746 -112929.2532 990.7859 0.7972 0.0000 35163.7393 -52853.0956 308.0828 -88016.8349 -52666.0945 309.6318 -12173.1588 -80.0969 458193.1262 -39.9714 -39.3524 SMD 2174400 -16.6957 -5.2048 -16.323 0 0 -14.9363 PRESSURE: 2174400 -11946.6 -239.354 -19.4692 -239.354 -12218.3 -331.441 -17.6559 -321.648 -13372.8 GPRESSURE: 2174400 415.415 -48.5395 -135.184 -5.94597 244.055 54.7211 -53.6578 -106.694 -1518.61 PRESSAVG: 2174400 466.304 43.5932 95.6886 43.5932 661.456 -38.223 101.026 -33.5189 -1098.55 GPRESSAVG: 2174400 467.7 46.2936 105.789 54.4206 668.713 -45.7505 101.02 -25.5956 -1101.62 ENERGY: 2174400 6401.5297 12189.6514 5022.1231 248.2397 -113393.0156 1209.4160 1.5837 0.0000 35570.8736 -52749.5983 311.6499 -88320.4720 -52565.7607 309.9221 -12512.5409 -286.3817 457115.3246 9.7371 11.5977 SMD 2174500 -16.6851 -5.20983 -16.3268 0 0 -13.9808 PRESSURE: 2174500 -11397.2 450.665 -52.5933 450.665 -11818.9 61.6919 -44.0804 61.8191 -12979.5 GPRESSURE: 2174500 704.424 72.405 -149.07 342.468 301.52 -52.4467 7.7361 110.391 -1362.61 PRESSAVG: 2174500 590.524 97.5685 122.203 97.5685 597.32 36.4182 128.796 41.4026 -1153.98 GPRESSAVG: 2174500 585.577 99.3852 104.521 81.2715 584.351 31.7475 128.505 39.6547 -1150.33 ENERGY: 2174500 6448.9248 12278.5060 5018.2499 263.9481 -113362.1299 1286.5915 1.8020 0.0000 35329.4997 -52734.6077 309.5351 -88064.1075 -52551.6952 311.1522 -12065.1812 -118.8870 457210.7306 11.2888 6.5338 SMD 2174600 -16.8317 -5.33755 -16.4338 0 -0 22.8486 PRESSURE: 2174600 -11323.2 -327.425 360.534 -327.425 -11709 222.243 366.085 222.87 -12577.9 GPRESSURE: 2174600 783.143 -151.599 359.817 -86.5765 533.767 -65.2129 336.199 -80.6851 -715.304 PRESSAVG: 2174600 552.051 31.9712 83.6489 31.9712 400.925 48.9191 87.8425 52.3173 -1032.83 GPRESSAVG: 2174600 559.611 38.2575 99.2317 42.0794 418.761 41.3219 78.0907 55.3644 -1037.62 ENERGY: 2174600 6440.8609 12267.5989 5049.4211 251.0780 -113532.4299 1323.3411 1.5498 0.0000 35435.0666 -52763.5135 310.4600 -88198.5801 -52581.5315 310.0862 -11870.0250 200.5354 457046.5513 -26.6181 -19.7509 SMD 2174700 -17.1046 -5.94757 -16.6891 0 -0 111.2 PRESSURE: 2174700 -11907.2 -45.7839 -80.3177 -45.7839 -11352.5 9.19591 -70.4993 6.9 -13366.9 GPRESSURE: 2174700 198.78 90.3008 -113.459 -62.1564 569.989 4.13508 -140.86 58.0366 -1343.08 PRESSAVG: 2174700 520.896 -5.4647 151.436 -5.4647 532.237 -4.36609 160.064 -8.99248 -1061.48 GPRESSAVG: 2174700 525.471 -3.1431 143.881 -8.24943 524.034 -1.03121 176.682 -13.3195 -1054.54 ENERGY: 2174700 6381.9471 12206.1593 5057.4973 257.8779 -113263.7503 1231.0132 1.3616 0.0000 35412.8159 -52715.0780 310.2651 -88127.8940 -52526.7737 311.0378 -12208.8720 -191.4383 457244.1984 -2.7823 -1.6783 SMD 2174800 -17.3033 -6.7214 -16.6668 0 -0 103.105 PRESSURE: 2174800 -11707.3 -106.709 -3.09662 -106.709 -11629.2 63.982 6.16245 69.0724 -13211.9 GPRESSURE: 2174800 764.553 124.749 -32.9552 86.1847 644.614 31.6815 61.4547 123.215 -1073.87 PRESSAVG: 2174800 426.391 -8.93346 31.3235 -8.93346 634.133 -6.19535 43.2304 -4.76306 -1064.85 GPRESSAVG: 2174800 426.513 -24.3238 31.7417 4.25542 632.897 -3.09989 46.6139 -2.54245 -1070.05 ENERGY: 2174800 6433.0497 12253.6312 5020.4539 235.0973 -113204.1980 1057.3575 1.0305 0.0000 35465.4725 -52738.1055 310.7264 -88203.5780 -52554.3779 310.0269 -12182.8226 111.7651 456758.8059 -1.4418 -3.5459 SMD 2174900 -17.6373 -6.57573 -16.6457 0 -0 95.4174 PRESSURE: 2174900 -11985.9 -56.1427 -39.6321 -56.1427 -12067.5 -88.1557 -30.057 -86.8325 -12856.2 GPRESSURE: 2174900 451.924 -67.2867 -44.5628 -115.277 485.873 -159.524 16.8441 -168.485 -867.324 PRESSAVG: 2174900 521.7 18.5486 169.839 18.5486 498.778 77.4416 179.835 79.7777 -1082.06 GPRESSAVG: 2174900 519.474 20.8345 162.099 10.5637 501.68 84.6704 169.614 78.1541 -1085.58 ENERGY: 2174900 6397.3809 12242.4887 5065.9435 254.1388 -113310.1877 1341.0788 0.7045 0.0000 35236.0703 -52772.3822 308.7165 -88008.4525 -52586.6726 309.7981 -12303.2189 23.4912 457098.9298 -20.5290 -21.4762 SMD 2175000 -17.8595 -5.98464 -16.6222 0 -0 86.9333 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2175000 -11632 100.565 440.75 100.565 -11245.5 247.369 451.709 248.386 -12683 GPRESSURE: 2175000 600.011 119.996 442.019 52.3714 870.833 159.509 410.689 108.782 -777.526 PRESSAVG: 2175000 580.27 104.628 128.992 104.628 569.049 -7.22358 139.548 -5.94282 -1172.34 GPRESSAVG: 2175000 576.634 107.043 135.147 104.464 572.212 -11.7349 143.054 -11.571 -1166.72 TIMING: 2175000 CPU: 21006.6, 0.0230674/step Wall: 21006.6, 0.0230674/step, 32.5763 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2175000 6391.6467 12203.6480 5045.7322 256.3193 -113161.5774 1261.3925 2.6549 0.0000 35226.4357 -52773.7482 308.6321 -88000.1839 -52590.9720 309.0190 -11853.4855 231.1059 457175.9242 -7.6750 -5.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2175000 WRITING COORDINATES TO DCD FILE AT STEP 2175000 WRITING COORDINATES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART VELOCITIES SMD 2175100 -17.3376 -5.39201 -16.6616 0 -0 100.275 PRESSURE: 2175100 -12063.4 464.257 -0.421917 464.257 -11998.4 -136.424 4.98133 -131.327 -13136.3 GPRESSURE: 2175100 565.212 240.35 -158.788 331.213 393.034 -58.7013 12.1132 -372.718 -1179.12 PRESSAVG: 2175100 511.689 142.898 48.7213 142.898 576.266 -6.58525 57.3417 -1.09986 -1132.18 GPRESSAVG: 2175100 508.72 143.566 56.045 148.416 576.264 -4.67666 57.2755 5.45045 -1134.25 ENERGY: 2175100 6493.1213 12352.9031 5027.0206 260.8042 -113042.5003 1118.8926 1.5027 0.0000 34974.7044 -52813.5515 306.4266 -87788.2559 -52627.1344 309.0451 -12399.3706 -73.6255 457666.8629 -14.7409 -16.4207 SMD 2175200 -16.9031 -5.05124 -16.3064 0 0 -23.4909 PRESSURE: 2175200 -12113.1 185.07 44.6435 185.07 -12133.6 48.7083 54.3929 45.209 -13436.8 GPRESSURE: 2175200 342.08 -90.0656 123.319 167.709 334.848 -29.9884 -137.298 -159.635 -1501.26 PRESSAVG: 2175200 527.404 115.465 10.2252 115.465 650.76 -31.0393 15.0707 -31.4382 -1137.05 GPRESSAVG: 2175200 523.894 118.622 2.2184 108.244 652.589 -38.9037 17.1371 -37.0702 -1140.38 ENERGY: 2175200 6409.1356 12338.2841 5028.7097 244.6957 -113575.6306 1430.9457 0.8535 0.0000 35338.6009 -52784.4054 309.6148 -88123.0063 -52599.0641 309.3151 -12561.1755 -274.7782 456330.8411 13.7035 12.0345 LDB: ============= START OF LOAD BALANCING ============== 21018.9 LDB: ============== END OF LOAD BALANCING =============== 21018.9 SMD 2175300 -17.0892 -4.77878 -15.9469 0 0 -148.716 PRESSURE: 2175300 -10803.8 237.2 -99.4869 237.2 -10706.3 -140.496 -82.5101 -143.374 -11956.7 GPRESSURE: 2175300 1309.93 79.5874 -81.7615 -27.7886 1540.82 -91.2958 49.0284 -116.4 -176.952 PRESSAVG: 2175300 503.838 179.132 70.8131 179.132 600.448 -17.5017 84.3231 -18.7953 -1123.7 GPRESSAVG: 2175300 516.958 173.013 79.6134 172.084 591.925 -14.0272 80.7987 -13.1243 -1120.58 ENERGY: 2175300 6309.7080 12344.6543 5002.5192 273.2550 -113674.6482 1565.1170 1.1146 0.0000 35468.7311 -52709.5490 310.7550 -88178.2801 -52525.7744 310.7162 -11155.5998 891.2663 455250.6613 -6.4706 -3.8992 LDB: ============= START OF LOAD BALANCING ============== 21021.2 LDB: TIME 21021.2 LOAD: AVG 1.51044 MAX 1.5658 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22702 LDB: TIME 21021.2 LOAD: AVG 1.51044 MAX 1.5658 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22702 LDB: ============== END OF LOAD BALANCING =============== 21021.2 SMD 2175400 -17.0929 -4.69972 -16.1219 0 0 -88.2642 PRESSURE: 2175400 -11615.3 -232.829 162.954 -232.829 -11112.6 -92.5756 172.271 -94.0643 -13137 GPRESSURE: 2175400 654.298 -46.0973 34.2936 -259.394 873.197 -225.399 109.746 -109.399 -1255.52 PRESSAVG: 2175400 599.109 129.337 15.2329 129.337 591.082 -94.0279 27.3951 -95.9793 -1154.54 GPRESSAVG: 2175400 594.229 133.032 8.49065 134.734 599.061 -94.0995 28.3182 -100.91 -1161.18 ENERGY: 2175400 6324.7778 12304.8290 5102.2922 250.9987 -113040.5200 1136.1983 1.2680 0.0000 35202.2635 -52717.8927 308.4203 -87920.1562 -52527.1912 310.3396 -11954.9846 90.6575 456323.6924 11.8834 10.7040 SMD 2175500 -17.53 -4.44038 -16.3996 0 -0 7.8378 PRESSURE: 2175500 -11682.6 193.059 -223.683 193.059 -11433.2 97.8821 -180.729 85.6577 -13284.5 GPRESSURE: 2175500 562.814 -48.5982 -80.1831 -92.7324 767.338 50.7229 -112.185 -121.97 -1224.05 PRESSAVG: 2175500 550.461 113.623 -107.863 113.623 667.955 -48.4377 -89.2789 -49.8331 -1254.67 GPRESSAVG: 2175500 543.075 113.919 -103.814 122.056 665.038 -45.4366 -89.4466 -42.6259 -1246.53 ENERGY: 2175500 6334.4935 12264.7596 5040.5854 264.6997 -113446.5357 1342.5540 1.6643 0.0000 35428.8819 -52768.8973 310.4058 -88197.7792 -52584.3292 309.9284 -12133.4281 35.3687 455793.8646 -12.0833 -12.8071 SMD 2175600 -16.9565 -4.3787 -15.7704 0 0 -211.087 PRESSURE: 2175600 -11615.5 137.917 108.554 137.917 -11972 -78.0458 125.759 -80.7774 -13605.5 GPRESSURE: 2175600 287.261 42.7235 57.5879 58.5015 245.227 -4.34376 165.965 -93.168 -1463.83 PRESSAVG: 2175600 563.198 60.3312 -18.407 60.3312 559.252 -22.7282 2.7153 -22.9471 -1156.32 GPRESSAVG: 2175600 565.801 64.6063 -27.4455 45.9507 562.496 -24.0811 7.06152 -24.9226 -1162.47 ENERGY: 2175600 6325.5019 12392.4046 5012.2737 245.3116 -113285.8413 1240.2509 0.9909 0.0000 35132.8357 -52936.2720 307.8121 -88069.1077 -52749.7791 310.5084 -12397.6712 -310.4485 456650.9526 -11.2886 -11.3925 SMD 2175700 -16.9449 -4.09502 -15.8791 0 0 -173.673 PRESSURE: 2175700 -11573.5 236.733 311.471 236.733 -11416.2 -176.931 325.285 -176.419 -13019.1 GPRESSURE: 2175700 908.241 26.0639 254.483 160.059 720.467 -66.2472 286.339 -72.5116 -861.481 PRESSAVG: 2175700 588.595 35.2094 75.1408 35.2094 557.208 -58.4167 91.9086 -58.9541 -1130.8 GPRESSAVG: 2175700 598.35 28.6815 81.973 48.004 555.822 -55.3545 92.4763 -62.44 -1130.1 ENERGY: 2175700 6376.2486 12316.3661 5059.1736 257.0618 -113699.2588 1518.3513 0.6179 0.0000 35152.4385 -53019.0009 307.9838 -88171.4394 -52833.5188 308.9907 -12002.9012 255.7422 455909.7088 4.9996 8.0239 SMD 2175800 -17.2543 -4.3537 -16.4919 0 -0 38.8839 PRESSURE: 2175800 -11420.3 -108.294 32.7993 -108.294 -11284.1 -129.592 46.171 -125.524 -12844.3 GPRESSURE: 2175800 997.615 91.1978 -42.3387 61.4256 937.799 -275.29 64.4284 -175.561 -832.86 PRESSAVG: 2175800 597.583 9.37455 2.48307 9.37455 531.064 -167.61 29.4106 -173.852 -1172.64 GPRESSAVG: 2175800 590.745 24.1379 2.6245 2.61613 531.049 -170.283 27.9631 -175.078 -1173.47 ENERGY: 2175800 6298.9415 12098.7066 5066.3598 254.3720 -113584.4125 1441.2223 0.7849 0.0000 35374.2059 -53049.8194 309.9268 -88424.0254 -52865.5949 309.4727 -11849.5598 367.5179 456214.2010 -14.6652 -17.2266 SMD 2175900 -17.1536 -4.80735 -16.4599 0 -0 27.4054 PRESSURE: 2175900 -11807.7 45.2196 -64.2307 45.2196 -11945.7 20.4584 -51.0967 24.9885 -12970 GPRESSURE: 2175900 531.682 120.648 63.7098 76.9283 413.656 228.222 69.4163 -70.6759 -1361.54 PRESSAVG: 2175900 539.802 -38.0416 100.61 -38.0416 477.118 -47.2867 112.273 -41.1766 -1170.04 GPRESSAVG: 2175900 541.88 -47.9304 91.8174 -27.5671 470.978 -53.6769 115.391 -43.7287 -1174 ENERGY: 2175900 6392.1611 12210.7702 5038.0766 240.9791 -113432.6721 1305.8095 1.7936 0.0000 35211.1722 -53031.9098 308.4984 -88243.0820 -52855.9186 308.6900 -12241.1678 -138.7332 456404.2240 -51.0388 -53.7126 SMD 2176000 -16.9351 -5.30763 -16.4472 0 -0 22.6566 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2176000 -11264.9 217.105 -180.79 217.105 -11771.8 -31.0026 -167.159 -14.4859 -13274.2 GPRESSURE: 2176000 710.096 226.631 -41.3036 143.156 540.982 -130.92 30.0244 56.4278 -1485.56 PRESSAVG: 2176000 827.146 111.132 68.2705 111.132 398.949 -19.8115 83.2191 -9.97874 -1133.17 GPRESSAVG: 2176000 821.074 105.532 74.7734 100.608 406.148 -23.2973 76.4738 0.0781486 -1125.38 TIMING: 2176000 CPU: 21029.6, 0.0229491/step Wall: 21029.6, 0.0229491/step, 32.4028 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2176000 6269.5352 12331.1392 5103.7621 246.9024 -113619.1733 1273.6937 3.1386 0.0000 35296.1382 -53094.8640 309.2428 -88391.0022 -52901.8098 308.8832 -12103.6207 -78.1609 457059.3796 30.9750 33.9460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2176000 WRITING COORDINATES TO DCD FILE AT STEP 2176000 WRITING COORDINATES TO RESTART FILE AT STEP 2176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2176000 FINISHED WRITING RESTART VELOCITIES SMD 2176100 -17.0383 -5.70944 -16.219 0 0 -56.979 PRESSURE: 2176100 -11056.6 267.371 45.6159 267.371 -11712.3 -22.6317 56.5223 -8.13287 -12993.8 GPRESSURE: 2176100 933.2 238.309 90.4098 230.24 451.22 -187.334 -6.74604 -74.7236 -1123.36 PRESSAVG: 2176100 747.675 64.7918 -16.3852 64.7918 505.511 -45.2703 -6.8066 -30.161 -1223.51 GPRESSAVG: 2176100 742.253 69.8021 -19.425 75.2555 500.914 -38.7676 -5.25896 -30.3779 -1216.49 ENERGY: 2176100 6433.9111 12205.6592 5009.7964 238.9927 -113283.4011 1321.2598 3.4400 0.0000 34976.7896 -53093.5522 306.4449 -88070.3418 -52918.2163 308.8066 -11920.9207 87.0189 456914.0725 9.8929 8.8922 SMD 2176200 -17.1842 -5.85137 -15.9998 0 0 -133.465 PRESSURE: 2176200 -11534.8 230.515 274.567 230.515 -11775.3 -56.5281 291.328 -52.0367 -13601.2 GPRESSURE: 2176200 644.663 192.133 268.24 228.191 464.979 -364.377 132.115 -62.1665 -1303.72 PRESSAVG: 2176200 666.471 118.131 81.8239 118.131 384.137 -66.9807 95.261 -57.7424 -1103.8 GPRESSAVG: 2176200 674.085 119.988 86.3587 114.861 390.062 -67.0384 101.87 -61.6878 -1114.52 ENERGY: 2176200 6417.8996 12345.2105 5001.6722 223.3957 -113232.7291 1091.1830 1.6613 0.0000 35141.1899 -53010.5170 307.8853 -88151.7068 -52829.2976 308.4084 -12303.7439 -64.6916 456590.8940 -17.7318 -16.7923 SMD 2176300 -17.4765 -5.99954 -16.4047 0 -0 6.83403 PRESSURE: 2176300 -11803.3 288.868 -110.61 288.868 -12132.4 65.8505 -91.4487 72.4475 -14129.2 GPRESSURE: 2176300 285.927 215.855 -55.731 225.415 34.255 120.669 49.885 137.029 -1600.45 PRESSAVG: 2176300 715.9 94.1096 6.46122 94.1096 532.288 -24.1402 24.3218 -15.9183 -1184 GPRESSAVG: 2176300 704.28 84.5096 12.5937 100.282 536.595 -24.9031 9.67854 -10.1963 -1182.36 ENERGY: 2176300 6375.6067 12272.8927 4964.4817 257.6777 -113191.9888 1102.7207 2.7939 0.0000 35240.4715 -52975.3439 308.7551 -88215.8155 -52790.2900 309.6431 -12688.3451 -426.7545 456698.3945 21.3970 19.5060 SMD 2176400 -17.9861 -6.1469 -16.7639 0 -0 131.267 PRESSURE: 2176400 -10985.9 183.825 208.768 183.825 -11958.4 -193.451 237.199 -190.689 -12899.2 GPRESSURE: 2176400 1129.79 155.439 115.512 19.2523 493.136 -71.0935 118.43 13.5856 -916.726 PRESSAVG: 2176400 766.676 31.3322 88.6474 31.3322 407.112 1.20823 106.868 5.41177 -1237.79 GPRESSAVG: 2176400 769.531 40.0001 87.1805 15.4288 400.401 -5.20718 110.589 -2.03347 -1237.46 ENERGY: 2176400 6311.6161 12250.2924 5106.4433 264.9517 -113489.3476 1336.4754 2.6130 0.0000 35181.9727 -53034.9830 308.2426 -88216.9557 -52851.9541 309.4478 -11947.8335 235.3990 456017.1452 -21.3324 -22.5082 SMD 2176500 -17.7401 -6.20908 -16.6603 0 -0 94.9315 PRESSURE: 2176500 -11215.8 269.291 155.801 269.291 -11661.6 -128.91 164.162 -112.41 -13327.7 GPRESSURE: 2176500 862.909 336.358 310.566 97.0255 697.941 60.3275 139.22 -42.8651 -1099.81 PRESSAVG: 2176500 688.294 115.514 167.235 115.514 506.55 1.94051 179.696 10.679 -1221.13 GPRESSAVG: 2176500 698.94 117.357 163.5 104.768 502.37 8.68732 177.871 16.0753 -1225.48 ENERGY: 2176500 6338.4515 12299.2973 5064.2484 254.3763 -113756.5193 1398.9424 1.7358 0.0000 35293.1377 -53106.3299 309.2165 -88399.4676 -52920.2682 310.1220 -12068.3471 153.6802 456228.3468 -8.7626 -8.0564 SMD 2176600 -17.4843 -6.03438 -16.3309 0 0 -19.8479 PRESSURE: 2176600 -11189.7 155.503 240.146 155.503 -11934.8 -76.6917 250.075 -57.2535 -13621.8 GPRESSURE: 2176600 635.755 45.6124 267.803 -73.7734 302.289 -140.867 156.403 59.4082 -1348.63 PRESSAVG: 2176600 690.576 55.031 190.741 55.031 525.317 1.59187 200.59 20.2646 -1222.39 GPRESSAVG: 2176600 690.324 39.4464 183.978 72.4408 523.024 2.01201 206.541 11.5993 -1217.29 ENERGY: 2176600 6416.0128 12129.5038 5074.3947 255.8096 -113609.6806 1201.3809 1.6253 0.0000 35456.0583 -53074.8953 310.6439 -88530.9535 -52889.5674 309.5361 -12248.7674 -136.8617 455740.5194 -2.1649 -1.3141 SMD 2176700 -17.5055 -5.89894 -16.3361 0 0 -18.3739 PRESSURE: 2176700 -10831.3 25.2118 460.969 25.2118 -12099.6 -40.0856 477.194 -20.3334 -13328.7 GPRESSURE: 2176700 607.65 134.618 156.294 92.6146 120.173 -185.152 309.404 9.72681 -1107.89 PRESSAVG: 2176700 627.693 74.4903 181.521 74.4903 537.858 57.9945 196.667 79.2961 -1193.15 GPRESSAVG: 2176700 624.589 83.4427 188.031 70.321 539.021 57.5592 199.571 92.5225 -1188.85 ENERGY: 2176700 6362.1881 12409.1914 5026.9721 260.1434 -113033.9803 1041.0133 2.9572 0.0000 34806.0783 -53125.4365 304.9492 -87931.5148 -52943.5270 308.8798 -12086.5476 -126.6889 456904.6880 -9.2007 -8.4131 SMD 2176800 -17.6892 -5.38893 -16.3765 0 0 -4.6907 PRESSURE: 2176800 -11360.2 198.243 155.558 198.243 -11745.9 177.972 172.447 184.631 -13508.7 GPRESSURE: 2176800 838.964 222.08 195.826 288.892 608.949 164.884 139.645 187.527 -1125.21 PRESSAVG: 2176800 637.993 -31.8632 188.831 -31.8632 551.451 45.466 202.296 59.8513 -1149.7 GPRESSAVG: 2176800 636.388 -26.4268 181.371 -29.8171 563.656 43.5308 209.416 58.7163 -1152.32 ENERGY: 2176800 6358.1240 12186.5497 4979.8283 255.1707 -113938.5763 1686.6649 1.2259 0.0000 35369.4132 -53101.5995 309.8848 -88471.0127 -52921.5417 308.4760 -12204.9255 107.5693 455600.6924 13.2471 15.9066 SMD 2176900 -17.2828 -5.6617 -16.0475 0 0 -119.327 PRESSURE: 2176900 -11086.6 106.889 496.607 106.889 -10917.5 -279.521 508.621 -263.32 -12694.8 GPRESSURE: 2176900 1318.75 232.012 279.073 115.183 1167.53 40.7809 417.928 38.7333 -618.335 PRESSAVG: 2176900 471.339 71.4234 159.586 71.4234 732.961 68.092 172.994 75.9297 -1259.02 GPRESSAVG: 2176900 474.312 74.92 161.018 59.2137 728.273 76.6283 157.619 64.6317 -1258.84 ENERGY: 2176900 6357.2925 12141.2779 5009.9824 251.7286 -113880.2466 1703.8894 1.3091 0.0000 35217.1877 -53197.5790 308.5511 -88414.7666 -53013.9693 309.2058 -11566.3067 622.6480 455020.5791 -18.2407 -18.7524 SMD 2177000 -17.1982 -6.25557 -15.9086 0 0 -167.93 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2177000 -11868.2 -3.65867 423.715 -3.65867 -11461.6 170.484 445.939 191.078 -13369.1 GPRESSURE: 2177000 484.718 -21.6731 203.602 -49.5601 670.307 197.689 188.725 402.639 -1258.32 PRESSAVG: 2177000 388.713 82.6395 160.246 82.6395 674.987 33.9773 181.122 52.6986 -1136.27 GPRESSAVG: 2177000 397.282 78.3926 159.432 83.656 671.403 34.3134 191.88 58.4245 -1139.33 TIMING: 2177000 CPU: 21052.8, 0.0231823/step Wall: 21052.8, 0.0231823/step, 32.7257 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2177000 6372.8001 12146.2224 5086.9534 262.8399 -113647.6325 1372.0427 3.2170 0.0000 35248.2212 -53155.3358 308.8230 -88403.5570 -52969.6372 308.8646 -12232.9577 -34.4323 455986.3795 -24.1885 -23.5474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2177000 WRITING COORDINATES TO DCD FILE AT STEP 2177000 WRITING COORDINATES TO RESTART FILE AT STEP 2177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2177000 FINISHED WRITING RESTART VELOCITIES SMD 2177100 -17.2793 -6.53773 -16.4453 0 -0 18.1666 PRESSURE: 2177100 -12549.3 35.7394 498.796 35.7394 -12185.1 89.7473 512.704 120.895 -13466.6 GPRESSURE: 2177100 -150.466 59.73 318.465 265.746 161.002 196.44 129.71 152.755 -1459.49 PRESSAVG: 2177100 412.615 63.9465 192.266 63.9465 649.349 33.3997 211.038 58.7178 -1005.89 GPRESSAVG: 2177100 403.861 60.0408 198.558 74.8205 651.029 27.8965 196.097 68.6645 -998.074 ENERGY: 2177100 6335.5617 12221.2083 4985.5635 236.7030 -113210.0375 1017.3532 3.6693 0.0000 35198.1315 -53211.8471 308.3841 -88409.9786 -53024.5260 308.5667 -12733.6832 -482.9857 457469.2482 18.6905 18.9385 SMD 2177200 -17.2463 -6.27218 -16.6693 0 -0 95.6256 PRESSURE: 2177200 -11674 25.5082 794.95 25.5082 -11407.8 -75.0252 798.981 -58.0725 -12827.5 GPRESSURE: 2177200 632.282 53.0367 407.315 108.596 926.898 160.462 254.063 112.121 -706.961 PRESSAVG: 2177200 366.028 53.135 119.6 53.135 628.372 68.5671 128.919 95.8534 -951.862 GPRESSAVG: 2177200 367.733 51.1737 117.642 48.7401 625.151 70.5269 124.128 93.1857 -961.785 ENERGY: 2177200 6309.2991 12220.6361 5045.6384 261.1088 -113322.3252 1202.0694 2.0956 0.0000 35158.4989 -53122.9790 308.0369 -88281.4779 -52931.7920 307.7474 -11969.7287 284.0726 456724.1269 14.1793 10.3661 SMD 2177300 -17.428 -5.7014 -16.2355 0 0 -55.4093 PRESSURE: 2177300 -11924.6 351.852 55.0331 351.852 -11989.4 75.7161 66.4244 91.465 -12895 GPRESSURE: 2177300 532.49 260.259 -102.03 277.217 222.043 48.8141 -117.481 127.898 -865.369 PRESSAVG: 2177300 445.796 1.3318 92.4201 1.3318 606.233 -22.7843 99.5631 -7.13644 -1045.61 GPRESSAVG: 2177300 434.47 7.19342 91.4416 12.3879 611.516 -28.784 112.236 -13.6905 -1039.29 ENERGY: 2177300 6342.3726 12254.6668 5000.7431 249.8198 -113158.3457 1085.4984 1.3472 0.0000 35101.9074 -53121.9904 307.5411 -88223.8978 -52940.7184 308.2444 -12269.6742 -36.9453 456429.2036 2.1412 2.2313 SMD 2177400 -17.463 -4.99008 -16.3354 0 0 -21.0411 PRESSURE: 2177400 -12209.2 50.9526 -118.238 50.9526 -11483.7 330.423 -109.573 347.099 -13389.6 GPRESSURE: 2177400 159.715 56.2615 3.51998 -43.3236 763.382 111.723 -128.746 28.0102 -1309.97 PRESSAVG: 2177400 472.136 117.52 33.922 117.52 619.559 140.724 45.7268 157.997 -1095.09 GPRESSAVG: 2177400 486.967 117.084 37.2702 111.429 607.864 138.467 39.6244 157.433 -1096.89 ENERGY: 2177400 6439.5664 12314.5264 5065.5655 241.8942 -113191.7151 1217.5085 1.4111 0.0000 34833.8883 -53077.3549 305.1929 -87911.2432 -52898.5557 308.5016 -12360.8190 -128.9564 456484.1959 -1.1314 -0.6870 SMD 2177500 -17.5167 -4.70541 -16.3814 0 0 -5.43068 PRESSURE: 2177500 -11405.9 149.845 25.6116 149.845 -11767.4 216.127 57.9108 219.458 -13016.7 GPRESSURE: 2177500 878.69 73.0539 44.8767 149.362 742.395 61.6861 -14.2024 102.562 -1000.9 PRESSAVG: 2177500 430.347 42.8938 -48.5521 42.8938 639.214 94.1662 -29.5928 103.473 -1065.87 GPRESSAVG: 2177500 420.967 42.4356 -53.8383 46.6699 648.448 102.476 -30.5447 104.028 -1068.16 ENERGY: 2177500 6322.1609 12240.7229 5032.0298 249.5585 -113326.8928 1319.3484 1.6298 0.0000 34988.0982 -53173.3443 306.5440 -88161.4425 -52986.1167 308.0066 -12063.3513 206.7281 456107.9569 1.2315 0.4181 SMD 2177600 -17.1256 -4.91021 -16.0767 0 0 -111.626 PRESSURE: 2177600 -11877.9 -59.7371 364.418 -59.7371 -11330.8 255.23 371.999 272.257 -12842.2 GPRESSURE: 2177600 483.488 26.2802 52.0825 -57.3866 745.433 72.2094 265.599 318.035 -1080.82 PRESSAVG: 2177600 586.591 102.369 133.721 102.369 490.401 175.069 146.608 186.873 -1077.19 GPRESSAVG: 2177600 586.058 104.876 126.939 98.2094 495.835 164.952 144.936 197.89 -1080.23 ENERGY: 2177600 6274.5700 12338.6774 5010.2666 259.4050 -113293.1849 1215.9386 1.8551 0.0000 35005.9710 -53186.5012 306.7005 -88192.4722 -53006.3390 308.4463 -12016.9586 49.3660 456217.9470 -0.0656 0.5555 SMD 2177700 -17.0736 -5.14748 -16.2244 0 0 -60.6411 PRESSURE: 2177700 -11152.1 57.4334 482.529 57.4334 -11257.8 164.966 489.782 179.846 -12561.5 GPRESSURE: 2177700 1037.65 94.666 137.551 -40.4478 1119.93 165.658 302.237 119.588 -583.605 PRESSAVG: 2177700 466.369 4.683 121.889 4.683 612.093 248.884 130.255 266.38 -1190.88 GPRESSAVG: 2177700 462.644 0.997922 128.779 4.7658 611.78 247.856 139.24 257.011 -1183.25 ENERGY: 2177700 6261.1765 12214.7746 5098.9353 249.9938 -113516.6226 1371.1610 0.7902 0.0000 35115.6467 -53204.1443 307.6615 -88319.7910 -53018.5409 308.0126 -11657.1343 524.6574 454809.2568 -37.4714 -36.2768 SMD 2177800 -17.6097 -5.12216 -16.7255 0 -0 113.071 PRESSURE: 2177800 -11534.1 -241.602 190.469 -241.602 -11780.1 -48.884 204.965 -37.0818 -13306.4 GPRESSURE: 2177800 686.591 -155.725 152.103 -64.52 658.226 65.2086 21.4031 -36.6993 -1075.79 PRESSAVG: 2177800 503.046 48.3633 56.1939 48.3633 599.158 30.5897 60.0418 44.9888 -1051.42 GPRESSAVG: 2177800 505.131 54.7868 65.033 47.7722 598.217 32.7139 54.4979 41.703 -1056.51 ENERGY: 2177800 6377.7667 12079.1220 5077.2661 243.7639 -113376.3924 1279.8810 1.5799 0.0000 34989.2506 -53327.7622 306.5541 -88317.0128 -53150.9434 307.6344 -12206.8675 89.6767 455615.9041 16.9286 15.6135 SMD 2177900 -17.6283 -5.48021 -16.5922 0 -0 66.4359 PRESSURE: 2177900 -11099.5 33.0764 445.028 33.0764 -11990 -50.8691 449.01 -36.5817 -13074.4 GPRESSURE: 2177900 907.872 -13.2235 143.557 50.3884 410.41 -101.573 341.635 5.50117 -1070.25 PRESSAVG: 2177900 683.205 4.59092 108.058 4.59092 471.945 130.387 133.14 134.872 -1155.42 GPRESSAVG: 2177900 685.605 3.65469 95.1742 -1.89411 473.639 127.352 131.705 142.758 -1155.02 ENERGY: 2177900 6310.8260 12226.3519 5026.7023 254.5230 -113735.2160 1501.5056 0.9261 0.0000 35031.2330 -53383.1481 306.9219 -88414.3811 -53193.3623 308.2441 -12054.6268 82.6786 454796.3109 -0.0884 1.4089 SMD 2178000 -17.1741 -5.85891 -16.3133 0 0 -30.8191 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2178000 -11451.1 -97.282 28.9232 -97.282 -11641.6 -158.996 40.9055 -145.595 -13057.1 GPRESSURE: 2178000 780.639 113.738 9.87918 -162.405 520.017 18.2223 4.23028 64.3846 -1045.49 PRESSAVG: 2178000 638.05 32.3576 30.5722 32.3576 472.247 35.27 37.6095 49.865 -1042.2 GPRESSAVG: 2178000 645.761 38.3329 32.5098 35.2739 464.244 47.8037 43.9798 40.7871 -1039.34 TIMING: 2178000 CPU: 21075.8, 0.0230476/step Wall: 21075.8, 0.0230476/step, 32.5291 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2178000 6243.4360 12049.1683 5032.9307 252.3783 -113499.9748 1350.2952 1.5456 0.0000 35218.0109 -53352.2098 308.5583 -88570.2207 -53164.4554 308.0491 -12049.9442 85.0559 455618.3845 22.6980 23.5555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2178000 WRITING COORDINATES TO DCD FILE AT STEP 2178000 WRITING COORDINATES TO RESTART FILE AT STEP 2178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2178000 FINISHED WRITING RESTART VELOCITIES SMD 2178100 -16.9227 -6.17253 -16.2949 0 0 -37.5704 PRESSURE: 2178100 -11801.4 214.601 175.197 214.601 -11396.9 -228.672 188.609 -209.782 -13043.5 GPRESSURE: 2178100 597.141 276.111 125.173 81.0478 787.398 -18.9716 149.695 -91.1223 -936.088 PRESSAVG: 2178100 670.858 20.5472 80.0584 20.5472 522.503 81.162 92.9562 99.3676 -1164.05 GPRESSAVG: 2178100 673.395 17.3409 84.7898 19.7529 514.629 70.239 96.194 113.073 -1154.4 ENERGY: 2178100 6282.6199 12239.8377 4994.4383 240.4212 -113489.9415 1259.8508 1.9466 0.0000 35179.1354 -53291.6915 308.2177 -88470.8269 -53109.4289 308.1430 -12080.6015 149.4838 455722.2611 9.7711 11.2083 SMD 2178200 -16.7882 -6.42804 -16.1519 0 0 -87.5878 PRESSURE: 2178200 -11259.9 230.564 -190.648 230.564 -11691.4 19.4415 -174.53 31.5488 -13289.6 GPRESSURE: 2178200 758.267 55.1346 -131.416 104.95 571.93 189.436 -214.977 41.649 -1337.22 PRESSAVG: 2178200 622.306 71.8661 28.2605 71.8661 601.156 86.3072 41.7141 99.2719 -1238.48 GPRESSAVG: 2178200 607.727 61.1903 30.5764 76.1347 607.849 79.5811 40.6576 86.4453 -1243.99 ENERGY: 2178200 6247.2691 12249.2143 5000.1332 254.9474 -113536.1507 1229.7149 1.8530 0.0000 35300.2871 -53252.7317 309.2792 -88553.0188 -53066.3496 308.5726 -12080.2847 -2.3406 456494.4512 -5.0065 -9.4725 SMD 2178300 -17.1464 -6.54167 -15.7736 0 0 -219.346 PRESSURE: 2178300 -11945.1 -64.8853 155.893 -64.8853 -11573.3 -501.549 171.794 -482.486 -13388.7 GPRESSURE: 2178300 530.729 -142.409 312.725 -32.3625 652.364 -328.651 128.04 -130.497 -1307.56 PRESSAVG: 2178300 640.993 78.1205 92.1521 78.1205 655.363 -4.42866 108.472 11.2367 -1289.85 GPRESSAVG: 2178300 640.814 85.4441 80.8298 85.3369 661.353 3.91639 110.781 7.81603 -1294.38 ENERGY: 2178300 6397.2564 12330.8493 5012.5173 256.2201 -113479.3111 1144.5715 2.7503 0.0000 35063.7878 -53271.3584 307.2071 -88335.1462 -53089.8101 308.5766 -12302.3743 -41.4886 456626.9224 2.1693 2.5951 SMD 2178400 -17.1834 -6.37839 -16.1095 0 0 -102.996 PRESSURE: 2178400 -11668.3 87.1303 -163.985 87.1303 -11476.1 -24.9691 -149.626 -5.17575 -14187.3 GPRESSURE: 2178400 581.349 18.4002 75.6025 68.8696 798.472 193.742 -130.186 100.881 -1555.62 PRESSAVG: 2178400 577.345 80.3168 62.3044 80.3168 649.408 67.2497 77.851 85.6856 -1336.74 GPRESSAVG: 2178400 577.332 77.0641 67.0536 74.0389 647.952 69.6532 79.945 101.14 -1335.13 ENERGY: 2178400 6373.7363 12189.4198 4995.4226 257.0172 -113341.6482 1105.7867 2.2863 0.0000 35024.5319 -53393.4474 306.8632 -88417.9793 -53208.1542 308.7076 -12443.8780 -58.6012 456794.1607 -36.6620 -36.6170 SMD 2178500 -17.5974 -5.88192 -16.1162 0 0 -101.03 PRESSURE: 2178500 -11547.1 131.898 100.728 131.898 -11872.1 358.761 108.192 368.726 -13880 GPRESSURE: 2178500 457.677 166.289 225.365 286.274 221.694 339.112 -172.561 155.17 -1522.32 PRESSAVG: 2178500 647.832 -0.895911 94.4484 -0.895911 627.002 73.5967 104.667 84.8201 -1266.71 GPRESSAVG: 2178500 643.554 1.14988 96.2211 -5.34527 626.855 75.8459 97.0065 64.5941 -1264.19 ENERGY: 2178500 6359.9654 12105.0223 5018.4980 262.1641 -113573.4431 1262.3718 0.8677 0.0000 35171.5382 -53393.0157 308.1511 -88564.5538 -53209.4577 308.0982 -12433.0562 -280.9832 456126.8760 2.7084 2.0720 SMD 2178600 -17.7178 -5.68979 -16.3693 0 0 -13.4351 PRESSURE: 2178600 -11875.7 -81.413 235.705 -81.413 -11781.4 114.369 241.08 128.043 -13186.1 GPRESSURE: 2178600 367.766 -238.947 132.422 -166.874 561.478 81.5657 -102.983 53.8198 -950.321 PRESSAVG: 2178600 453.343 140.772 -5.74029 140.772 804.759 6.77482 -0.254598 18.6782 -1234.49 GPRESSAVG: 2178600 464.143 136.982 -5.88013 145.674 805.708 1.87597 -4.02546 15.9167 -1245.59 ENERGY: 2178600 6346.3295 12073.2714 5033.7332 250.2821 -113613.6994 1343.8065 1.0044 0.0000 35063.4431 -53501.8294 307.2041 -88565.2724 -53316.2569 307.7932 -12281.0920 -7.0254 455877.8534 7.8698 8.0877 SMD 2178700 -17.6742 -5.64004 -16.4105 0 -0 0.532591 PRESSURE: 2178700 -11989.1 357.315 105.704 357.315 -11426.8 -301.896 117.113 -291.504 -13752.1 GPRESSURE: 2178700 321.601 138.254 -82.1264 218.496 720.677 -46.8678 38.4921 47.7953 -1520.39 PRESSAVG: 2178700 567.47 134.099 75.8514 134.099 686.445 -112.087 87.1216 -101.833 -1262.83 GPRESSAVG: 2178700 567.781 136.919 75.8322 125.984 688.311 -103.374 86.0437 -94.4994 -1255.02 ENERGY: 2178700 6337.9169 12092.2285 5030.2247 236.9938 -113404.1075 1177.0669 1.2337 0.0000 35076.1025 -53452.3406 307.3150 -88528.4431 -53265.4013 306.7470 -12389.3179 -159.3721 456007.0905 -2.9720 0.3561 SMD 2178800 -17.5313 -5.65371 -16.2575 0 0 -52.967 PRESSURE: 2178800 -11186.5 -100.427 -55.152 -100.427 -11699.5 -34.5502 -39.0174 -23.9072 -12815.5 GPRESSURE: 2178800 798.972 -34.3047 -137.5 -68.6969 660.672 -14.1893 61.832 274.448 -826.707 PRESSAVG: 2178800 660.419 172.587 6.72944 172.587 643.301 -56.0596 19.8451 -46.1362 -1230.33 GPRESSAVG: 2178800 654.329 177.054 4.29954 172.029 632.774 -64.5184 32.6778 -42.5432 -1230.85 ENERGY: 2178800 6307.3070 12207.8966 5133.8597 252.5422 -113727.8505 1295.1001 1.4413 0.0000 35069.5367 -53460.1668 307.2575 -88529.7035 -53275.6230 307.7048 -11900.4939 210.9791 455824.6040 24.4625 18.7525 SMD 2178900 -17.3203 -5.5302 -16.1535 0 0 -89.4421 PRESSURE: 2178900 -11836.7 105.601 139.986 105.601 -12063.1 -320.451 146.096 -308.361 -13303.7 GPRESSURE: 2178900 185.747 29.4617 61.6208 -57.4678 159.84 -105.397 103.313 -224.103 -1366.77 PRESSAVG: 2178900 533.355 237.959 102.063 237.959 612.859 -161.799 113.694 -148.831 -1154.01 GPRESSAVG: 2178900 539.855 235.005 106.181 239.081 617.886 -157.63 106.255 -148.187 -1156.58 ENERGY: 2178900 6367.8461 12206.6458 5013.4494 249.6072 -113521.0135 1083.0435 0.7224 0.0000 35159.4299 -53440.2693 308.0451 -88599.6992 -53253.3802 308.1097 -12401.1637 -340.3958 456530.0009 -2.5978 0.3870 SMD 2179000 -17.1977 -5.15955 -16.399 0 0 -4.50561 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2179000 -11603.1 1.66383 -104.894 1.66383 -11917.4 -64.3316 -108.463 -54.1122 -13486.7 GPRESSURE: 2179000 686.554 78.8809 -339.099 -204.683 395.962 29.8855 -147.644 4.37331 -1125.25 PRESSAVG: 2179000 665.116 193.158 6.18698 193.158 608.288 -23.4161 9.37986 -15.5899 -1375.07 GPRESSAVG: 2179000 672.612 195.495 0.543234 198.017 611.538 -19.6965 6.2927 -10.466 -1370.96 TIMING: 2179000 CPU: 21098.7, 0.022859/step Wall: 21098.7, 0.022859/step, 32.2565 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2179000 6348.8241 12230.9268 5027.6792 255.6228 -113466.0507 1231.6472 0.8436 0.0000 35034.3998 -53336.1073 306.9496 -88370.5071 -53155.7355 307.9593 -12335.7325 -14.2433 456031.0246 -33.8902 -28.9367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2179000 WRITING COORDINATES TO DCD FILE AT STEP 2179000 WRITING COORDINATES TO RESTART FILE AT STEP 2179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2179000 FINISHED WRITING RESTART VELOCITIES SMD 2179100 -16.7952 -4.73702 -16.6777 0 -0 91.957 PRESSURE: 2179100 -11615.4 175.139 86.112 175.139 -12081.7 -241.823 90.3083 -241.79 -13993.2 GPRESSURE: 2179100 210.513 104.406 135.11 84.2267 5.2229 -282.109 175.634 -242.771 -1658.96 PRESSAVG: 2179100 665.215 129.985 59.8506 129.985 590.226 -95.8255 59.5396 -90.4312 -1281.81 GPRESSAVG: 2179100 656.055 129.849 56.1291 129.311 589.908 -99.7162 61.3482 -93.9023 -1284.44 ENERGY: 2179100 6402.5426 12252.6781 5066.4089 248.8002 -113188.7246 1087.3693 1.3347 0.0000 34764.8276 -53364.7633 304.5878 -88129.5909 -53186.0956 307.3950 -12563.4418 -481.0757 456920.9047 -8.7905 -12.8251 SMD 2179200 -16.8038 -4.82703 -16.3541 0 0 -20.821 PRESSURE: 2179200 -11467.1 -37.1233 -309.822 -37.1233 -11675.3 -465.447 -305.043 -464.126 -13511.6 GPRESSURE: 2179200 830.619 63.1731 -239.434 201.368 377.108 -359.551 -221.302 -358.314 -1376.11 PRESSAVG: 2179200 699.104 116.357 16.6012 116.357 575.01 44.9014 18.9317 44.2912 -1233.04 GPRESSAVG: 2179200 705.933 112.604 25.1102 107.638 571.123 41.4612 21.5888 50.862 -1236.97 ENERGY: 2179200 6370.2979 12294.6746 5029.5174 280.7245 -113548.2588 1177.8409 1.0125 0.0000 35039.7585 -53354.4325 306.9966 -88394.1911 -53168.5853 307.8142 -12218.0173 -56.1273 456238.8092 13.6910 13.3620 LDB: ============= START OF LOAD BALANCING ============== 21110.9 LDB: ============== END OF LOAD BALANCING =============== 21110.9 SMD 2179300 -17.0375 -4.72289 -16.1601 0 0 -88.5524 PRESSURE: 2179300 -11412.9 274.332 394.729 274.332 -11819.6 167.55 400.388 175.452 -12652.7 GPRESSURE: 2179300 848.876 293.979 282.149 227.113 389.894 141.629 242.531 240.018 -558.658 PRESSAVG: 2179300 600.155 44.0909 181.461 44.0909 474.931 40.1377 185.634 46.6459 -1078.42 GPRESSAVG: 2179300 600.723 42.882 180.147 46.9579 477.361 49.2313 186.051 34.6199 -1075.29 ENERGY: 2179300 6339.8471 12267.9571 5051.5974 240.7944 -113439.0747 1237.1281 1.0316 0.0000 34895.4040 -53405.3150 305.7318 -88300.7190 -53219.5776 307.7938 -11961.7558 226.7043 456093.6052 -1.1109 0.9323 LDB: ============= START OF LOAD BALANCING ============== 21113.2 LDB: TIME 21113.2 LOAD: AVG 1.49945 MAX 1.54391 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21577 LDB: TIME 21113.2 LOAD: AVG 1.49945 MAX 1.54391 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21577 LDB: ============== END OF LOAD BALANCING =============== 21113.2 SMD 2179400 -16.5786 -4.78344 -16.0956 0 0 -111.293 PRESSURE: 2179400 -11858.6 -225.833 260.326 -225.833 -11941.8 463.841 267.125 476.157 -13491.1 GPRESSURE: 2179400 297.446 -210.819 176.679 -47.0925 405.274 266.787 116.215 486.147 -1357.77 PRESSAVG: 2179400 516.159 42.8494 65.5193 42.8494 615.124 42.4135 72.5424 49.9171 -1263.59 GPRESSAVG: 2179400 520.36 49.6313 58.786 48.2521 613.493 36.325 68.216 61.0622 -1262.64 ENERGY: 2179400 6313.8109 12170.0692 5026.8894 259.9112 -113316.6545 1147.0143 0.9700 0.0000 35015.4266 -53382.5628 306.7834 -88397.9894 -53201.0271 307.1031 -12430.5187 -218.3489 456291.4692 -44.1038 -42.9296 SMD 2179500 -16.8045 -5.13572 -16.6134 0 -0 68.2375 PRESSURE: 2179500 -12245.1 -220.054 88.2848 -220.054 -11931.6 7.80549 90.4938 19.9069 -13491.6 GPRESSURE: 2179500 115.853 -189.788 79.9382 0.103999 506.956 79.4956 178.108 78.7989 -1514.46 PRESSAVG: 2179500 590.458 30.3545 60.072 30.3545 619.7 52.3729 65.2861 63.5892 -1222.76 GPRESSAVG: 2179500 579.49 27.7421 64.1651 30.7399 623.394 43.592 70.5248 58.326 -1224.51 ENERGY: 2179500 6317.6694 12266.5112 5053.9687 254.5069 -113499.5967 1212.2515 0.7386 0.0000 35098.9630 -53294.9876 307.5153 -88393.9505 -53101.3965 307.8823 -12556.0974 -297.2168 455785.9821 -4.1999 -7.2086 SMD 2179600 -17.0065 -5.18583 -16.6243 0 -0 71.6713 PRESSURE: 2179600 -11709 -30.6639 -54.4122 -30.6639 -11281.2 148.268 -52.3455 158.372 -13470 GPRESSURE: 2179600 745.696 41.934 -117.351 -43.7257 928.58 386.437 -143.036 221.088 -1353.12 PRESSAVG: 2179600 521.827 9.12795 10.1848 9.12795 645.928 17.2051 10.8567 28.0972 -1242.54 GPRESSAVG: 2179600 518.251 10.6465 14.3279 3.48152 638.385 22.6953 11.7373 31.4868 -1240.13 ENERGY: 2179600 6358.5068 12148.5623 5020.6818 252.3700 -113487.8053 1155.7994 1.4994 0.0000 35319.7132 -53230.6724 309.4494 -88550.3857 -53041.7673 308.7843 -12153.4039 107.0519 454903.1502 -24.9287 -27.8304 SMD 2179700 -16.7431 -5.18167 -16.6774 0 -0 89.7689 PRESSURE: 2179700 -11144.8 176.155 -79.3145 176.155 -11195.5 -200.505 -77.2485 -190.891 -12739.5 GPRESSURE: 2179700 942.952 265.925 131.902 277.031 808.396 -206.255 -162.565 -130.378 -656.966 PRESSAVG: 2179700 542.767 21.6647 83.8981 21.6647 598.475 55.4471 86.0265 64.1296 -1168.4 GPRESSAVG: 2179700 555.312 11.4294 82.6891 21.6035 607.436 58.5003 84.3769 60.5619 -1182.3 ENERGY: 2179700 6239.6790 12143.9912 5040.5143 254.5663 -113335.4172 1226.8746 1.7393 0.0000 35204.0229 -53224.0296 308.4358 -88428.0525 -53044.6411 308.8207 -11693.2830 364.7940 455053.9350 -9.0541 -6.5186 SMD 2179800 -16.7449 -5.3337 -16.5048 0 -0 29.4522 PRESSURE: 2179800 -11948.6 -217.199 188.352 -217.199 -11800.2 -380.91 193.145 -379.518 -13385.7 GPRESSURE: 2179800 282.55 -285.451 146.858 -69.285 344.876 -236.684 -23.2197 -191.417 -1250.84 PRESSAVG: 2179800 658.346 19.4234 146.166 19.4234 523.827 -94.828 151.939 -89.6374 -1050.37 GPRESSAVG: 2179800 650.718 21.8807 139.714 26.9061 522.508 -101.994 146.738 -81.87 -1036.12 ENERGY: 2179800 6367.1846 12290.0836 5030.8454 254.7667 -113161.6832 933.7118 1.0982 0.0000 35028.2174 -53255.7754 306.8955 -88283.9928 -53071.6823 308.4875 -12378.1767 -207.8051 455326.3893 43.9341 45.7006 SMD 2179900 -17.1986 -5.2743 -16.5133 0 -0 32.0701 PRESSURE: 2179900 -11590.1 39.7209 -9.57246 39.7209 -11573.2 -386.151 -6.45311 -387.138 -13267.9 GPRESSURE: 2179900 668.219 138.835 -193.324 99.1803 641.054 -138.859 -60.9423 -156.561 -1052.58 PRESSAVG: 2179900 530.793 71.2324 28.5667 71.2324 570.64 -91.8609 31.5084 -91.2224 -962.253 GPRESSAVG: 2179900 534.716 79.6079 33.6984 64.5278 573.151 -86.6767 36.8768 -100.736 -969.628 ENERGY: 2179900 6298.5137 12237.1872 5033.1506 252.0276 -113364.0887 1045.7146 0.6616 0.0000 35276.0707 -53220.7628 309.0670 -88496.8335 -53031.8326 308.2497 -12143.7324 85.5639 454383.3466 46.3934 46.0794 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2180000 -17.1887 -5.21217 -16.6174 0 -0 67.8899 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2180000 -11530.1 431.677 2.71415 431.677 -10940 -176.956 5.27862 -176.6 -13130.8 GPRESSURE: 2180000 881.139 145.35 226.903 242.935 991.573 -141.168 -52.3792 -194.18 -1017.07 PRESSAVG: 2180000 532.899 76.3005 18.0028 76.3005 576.377 11.9487 20.9053 11.6004 -1137.87 GPRESSAVG: 2180000 524.837 68.7835 21.1243 76.998 578.487 10.1957 16.0012 3.36443 -1135.18 TIMING: 2180000 CPU: 21121.6, 0.0229402/step Wall: 21121.6, 0.0229402/step, 32.3648 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180000 6299.3439 12252.1156 5044.4937 257.8991 -113338.2216 989.8231 0.8151 0.0000 35281.8712 -53211.8600 309.1178 -88493.7312 -53021.9184 309.0092 -11866.9571 285.2134 455033.2436 -9.5319 -10.6193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2180000 WRITING COORDINATES TO DCD FILE AT STEP 2180000 WRITING COORDINATES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART VELOCITIES SMD 2180100 -17.2426 -5.07168 -16.3742 0 0 -16.9619 PRESSURE: 2180100 -11989.2 355.778 164.157 355.778 -12023.4 -515.022 169.129 -511.307 -13219.1 GPRESSURE: 2180100 268.708 13.764 184.29 132.403 214.302 -394.517 -36.1454 -330.846 -1307.17 PRESSAVG: 2180100 522.813 80.4774 43.7995 80.4774 635.631 -30.1332 45.9787 -29.0287 -1075.68 GPRESSAVG: 2180100 526.656 88.7191 45.6925 74.2827 632.342 -28.6839 51.1497 -17.2682 -1074.33 ENERGY: 2180100 6306.3800 12220.6976 5123.1534 237.6702 -113254.4113 903.3170 1.6963 0.0000 35229.8693 -53231.6275 308.6622 -88461.4968 -53043.6882 308.5828 -12410.5615 -274.7214 455026.6256 27.5876 28.2223 SMD 2180200 -17.108 -5.15232 -16.2275 0 0 -68.2473 PRESSURE: 2180200 -11702.8 -73.4388 207.306 -73.4388 -11248.1 329.903 214.128 337.785 -13199.6 GPRESSURE: 2180200 885.573 -58.7578 106.591 -111.727 1061.83 259.044 321.044 180.927 -1159.57 PRESSAVG: 2180200 607.205 -6.71528 190.012 -6.71528 615.392 -42.3672 194.85 -33.671 -1244.7 GPRESSAVG: 2180200 617.083 -2.00461 193.806 -6.45488 612.092 -44.6912 195.304 -36.848 -1247.32 ENERGY: 2180200 6359.8098 12447.4981 5030.3148 233.1351 -113460.9342 1082.7692 1.6046 0.0000 35167.9993 -53137.8034 308.1201 -88305.8027 -52956.3891 308.5840 -12050.1759 262.6137 454599.2440 -7.3676 -6.0472 SMD 2180300 -17.2194 -5.47835 -16.2798 0 0 -50.4363 PRESSURE: 2180300 -12388.4 142.81 289.812 142.81 -12410.3 290.078 299.586 283.16 -13869.8 GPRESSURE: 2180300 -136.91 55.2841 92.1255 69.2861 136.861 273.291 108.49 196.59 -1671.84 PRESSAVG: 2180300 530.247 3.5845 218.081 3.5845 572.142 71.4228 226.709 70.8492 -1112.13 GPRESSAVG: 2180300 521.595 0.377479 201.675 19.4533 573.655 67.6571 234.434 64.4195 -1107.01 ENERGY: 2180300 6417.4806 12374.4195 5012.4880 243.1061 -113227.7110 755.3503 1.7373 0.0000 35218.1662 -53204.9630 308.5597 -88423.1292 -53022.3980 308.8627 -12889.4996 -557.2972 455806.9683 -3.2453 -3.9200 SMD 2180400 -17.5934 -5.39265 -16.2348 0 0 -66.407 PRESSURE: 2180400 -11435.2 121.655 108.308 121.655 -11836.3 294.88 134.061 291.846 -13169.3 GPRESSURE: 2180400 957.771 3.39741 46.9002 4.87926 462.554 98.0349 129.123 194.048 -1005.58 PRESSAVG: 2180400 697.662 8.92381 77.4429 8.92381 555.321 42.8291 97.2756 36.7559 -1284 GPRESSAVG: 2180400 698.345 4.14416 81.8032 2.51531 545.324 44.272 85.7266 47.305 -1283.13 ENERGY: 2180400 6350.7560 12332.8763 5056.4717 260.2455 -113472.3855 1121.2677 4.0050 0.0000 35151.1036 -53195.6596 307.9721 -88346.7631 -53008.1532 308.4924 -12146.9126 138.2487 455531.5079 -10.3400 -13.1552 SMD 2180500 -17.6935 -5.31999 -16.5236 0 -0 33.5566 PRESSURE: 2180500 -11994.6 -81.3184 41.926 -81.3184 -12390.3 392.007 75.8515 376.424 -13194.2 GPRESSURE: 2180500 234.693 3.10749 129.505 51.9157 25.2168 185.532 268.341 284.061 -1123.11 PRESSAVG: 2180500 445.099 53.9794 86.3296 53.9794 480.057 106.651 114.025 97.3699 -995.393 GPRESSAVG: 2180500 447.26 57.666 97.637 59.8469 480.998 107.158 121.718 85.9018 -995.537 ENERGY: 2180500 6299.0813 12311.4579 5002.8946 250.8871 -113549.7298 1205.4980 1.8321 0.0000 35354.9427 -53123.1361 309.7580 -88478.0788 -52929.2918 309.1515 -12526.3623 -287.7324 456862.5433 -23.4124 -22.4265 SMD 2180600 -17.4918 -5.7735 -16.5982 0 -0 59.1171 PRESSURE: 2180600 -11558.8 159.291 42.3217 159.291 -11841.4 1.80125 61.214 -1.08145 -13154.9 GPRESSURE: 2180600 624.073 83.9672 102.747 64.0935 264.964 -57.5031 -25.233 -28.5491 -1249.84 PRESSAVG: 2180600 695.347 -5.55425 117.759 -5.55425 472.347 104.624 138.961 96.7682 -1072.3 GPRESSAVG: 2180600 699.72 -2.86117 111.969 -13.4987 475.069 103.221 136.377 100.874 -1078.49 ENERGY: 2180600 6276.8324 12222.6517 5023.2418 239.3195 -113377.4997 1260.5749 2.3215 0.0000 35261.4424 -53091.1155 308.9388 -88352.5579 -52906.1045 309.1146 -12185.0215 -120.2676 456286.2267 31.7965 32.0991 SMD 2180700 -17.1685 -6.00319 -16.5694 0 -0 48.7586 PRESSURE: 2180700 -11847.1 52.5477 304.609 52.5477 -12472.1 135.377 326.921 121.034 -12496.1 GPRESSURE: 2180700 273.705 144.908 205.401 73.3917 -130.98 -5.53279 296.082 -19.9974 -752.873 PRESSAVG: 2180700 629.167 -24.3712 126.646 -24.3712 412.119 -9.4062 149.306 -18.7138 -1015.7 GPRESSAVG: 2180700 632.552 -29.0028 124.462 -18.9018 414.755 -10.5963 151.175 -27.3628 -1010.41 ENERGY: 2180700 6323.1244 12178.0158 5022.7864 247.8249 -113439.5977 1224.5119 2.8110 0.0000 35355.0328 -53085.4904 309.7588 -88440.5232 -52898.8279 309.1411 -12271.7850 -203.3825 456115.1205 8.5277 12.2992 SMD 2180800 -17.1439 -6.05395 -16.1192 0 0 -107.979 PRESSURE: 2180800 -11741.8 -308.033 280.874 -308.033 -11607.6 344.776 302.106 333.902 -12862.7 GPRESSURE: 2180800 376.417 -122.867 215.013 -110.563 592.218 181.069 128.794 181.464 -989.599 PRESSAVG: 2180800 604.925 -1.72102 200.764 -1.72102 526.308 -53.1986 224.694 -66.8915 -1090.21 GPRESSAVG: 2180800 595.624 -6.54286 194.181 2.36908 531.201 -48.3116 221.314 -53.8273 -1090.22 ENERGY: 2180800 6333.7597 12155.9899 5068.1822 260.3584 -113128.4175 965.7016 2.0869 0.0000 35221.1504 -53121.1885 308.5858 -88342.3389 -52932.2574 309.1563 -12070.6834 -6.9884 456272.4859 13.6756 12.2030 SMD 2180900 -16.8421 -5.5431 -16.1602 0 0 -94.0823 PRESSURE: 2180900 -11699.6 -318.251 224.669 -318.251 -11595.3 -125.84 242.291 -137.764 -12955.5 GPRESSURE: 2180900 739.275 -201.851 23.4266 -6.94658 895.268 -306.53 249.053 -276.372 -974.715 PRESSAVG: 2180900 465.241 -91.4311 100.651 -91.4311 577.429 -50.2433 119.498 -59.3925 -1050.35 GPRESSAVG: 2180900 469.497 -88.3153 119.855 -87.8236 572.851 -56.2392 118.393 -62.1098 -1054.77 ENERGY: 2180900 6263.3407 12303.8722 5041.7178 247.0290 -113894.2267 1379.0732 1.8407 0.0000 35517.7009 -53139.6523 311.1840 -88657.3532 -52951.2291 309.8432 -12083.4754 219.9426 454885.7524 -2.5611 -4.1416 SMD 2181000 -16.8765 -5.2127 -16.6517 0 -0 76.3115 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2181000 -12229.2 -370.247 185.216 -370.247 -12232.9 -24.2355 202.265 -20.2111 -13423.4 GPRESSURE: 2181000 -11.3733 -340.052 152.834 -116.014 201.512 -153.839 11.3513 -79.2598 -1453.8 PRESSAVG: 2181000 556.18 -95.8994 221.41 -95.8994 567.632 -23.5442 237.131 -27.5669 -1136.86 GPRESSAVG: 2181000 552.18 -90.6716 211.058 -108.054 567.795 -19.2806 247.639 -19.8289 -1132.45 TIMING: 2181000 CPU: 21144.6, 0.0229905/step Wall: 21144.6, 0.0229905/step, 32.4293 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2181000 6455.9205 12286.6993 5035.0129 246.9868 -113418.9279 1147.5093 2.5815 0.0000 35222.1652 -53022.0523 308.5947 -88244.2175 -52843.8052 310.0698 -12628.5242 -421.2217 455668.6093 -4.3480 -4.1569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2181000 WRITING COORDINATES TO DCD FILE AT STEP 2181000 WRITING COORDINATES TO RESTART FILE AT STEP 2181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2181000 FINISHED WRITING RESTART VELOCITIES SMD 2181100 -17.0026 -4.67223 -17.1055 0 -0 233.631 PRESSURE: 2181100 -11705 -57.9642 350.75 -57.9642 -11236 222.686 369.992 227.265 -12994.3 GPRESSURE: 2181100 527.862 211.811 231.699 60.0604 595.727 312.091 449.184 254.557 -681.816 PRESSAVG: 2181100 418.017 -58.9717 90.7542 -58.9717 590.149 14.6681 108.697 19.4218 -1021.6 GPRESSAVG: 2181100 421.421 -60.0281 100.713 -57.3969 585.447 23.7001 105.504 10.5295 -1014.24 ENERGY: 2181100 6479.0454 12357.0808 5094.7793 252.3193 -113580.6794 1293.7520 2.7722 0.0000 35113.2332 -52987.6971 307.6403 -88100.9303 -52808.4239 310.3356 -11978.4326 147.2579 455074.5978 -4.4772 -2.4568 SMD 2181200 -17.0877 -4.47772 -16.5581 0 -0 43.0975 PRESSURE: 2181200 -11745.6 -79.1285 649.698 -79.1285 -11291.1 -97.9264 664.602 -104.026 -13613.6 GPRESSURE: 2181200 547.777 51.6909 391.134 21.0205 905.103 52.0051 147.769 -2.54962 -1025.83 PRESSAVG: 2181200 542.331 -60.9393 120.373 -60.9393 601.388 53.4094 138.827 50.4658 -1159.42 GPRESSAVG: 2181200 532.877 -60.3267 120.414 -69.7861 605.796 37.9912 132.246 55.1319 -1163.57 ENERGY: 2181200 6407.3908 12124.5224 5008.9705 243.2595 -113843.5081 1577.7158 1.7545 0.0000 35457.5713 -53022.3234 310.6572 -88479.8947 -52841.6234 309.8037 -12216.7962 142.3499 456452.5278 -5.2341 -8.2978 SMD 2181300 -16.7762 -4.84442 -15.9619 0 0 -164.336 PRESSURE: 2181300 -11779.6 77.8811 399.693 77.8811 -11683.5 43.9476 411.821 43.9353 -13483.1 GPRESSURE: 2181300 627.503 -56.4376 500.455 127.095 425.012 -30.7053 234.242 97.8737 -1249.32 PRESSAVG: 2181300 537.488 2.77789 261.462 2.77789 613.467 64.8347 278.201 63.9381 -1233.29 GPRESSAVG: 2181300 539.302 1.38933 260.561 6.68821 615.007 69.9572 279.518 60.1196 -1234.9 ENERGY: 2181300 6400.5444 12263.1506 5012.0573 252.4608 -113389.5652 1265.7646 1.4029 0.0000 35065.8723 -53128.3123 307.2254 -88194.1846 -52948.7762 309.3033 -12315.3700 -65.6021 456212.3850 -27.4440 -26.8620 SMD 2181400 -16.6956 -5.30389 -15.9162 0 0 -180.571 PRESSURE: 2181400 -11615.9 323.607 103.692 323.607 -11846.7 333.419 115.114 347.93 -12938.2 GPRESSURE: 2181400 625.631 -27.4753 -47.5749 -74.8625 473.37 198.4 -52.3182 300.505 -1029.04 PRESSAVG: 2181400 598.211 35.5301 203.02 35.5301 646.699 36.42 214.423 45.3177 -1234.21 GPRESSAVG: 2181400 612.729 24.6691 201.501 37.952 639.56 30.2094 207.922 48.451 -1235.91 ENERGY: 2181400 6383.9345 12381.3748 5062.9044 255.1205 -113873.0414 1332.7988 2.5133 0.0000 35289.9284 -53164.4667 309.1884 -88454.3951 -52977.7754 309.3437 -12133.5964 23.3197 455458.0803 3.5666 5.4593 SMD 2181500 -17.0521 -5.93764 -16.4445 0 -0 2.59427 PRESSURE: 2181500 -12113.7 297.451 303.008 297.451 -12221.7 -99.395 315.816 -90.4425 -13717.2 GPRESSURE: 2181500 352.425 -7.67265 311.727 -8.60339 114.458 -224.023 106.055 -60.2561 -1485.36 PRESSAVG: 2181500 470.198 -0.172229 165.443 -0.172229 698.02 27.5946 176.617 41.3543 -1164.17 GPRESSAVG: 2181500 459.37 6.007 162.396 -4.21145 704.143 38.1582 184.707 30.415 -1163.15 ENERGY: 2181500 6323.6186 12177.4730 4999.3500 216.7005 -113312.5076 1083.9197 1.6442 0.0000 35413.1828 -53096.6188 310.2683 -88509.8017 -52912.0143 309.3135 -12684.1965 -339.4919 456165.4372 1.3480 0.1207 SMD 2181600 -17.4497 -6.16186 -16.6626 0 -0 78.0144 PRESSURE: 2181600 -12053.1 -184.478 137.584 -184.478 -11842.4 31.2255 149.903 35.0371 -13665.4 GPRESSURE: 2181600 480.66 -233.959 38.1472 -57.5475 860.875 74.8121 126.906 9.43844 -1170.41 PRESSAVG: 2181600 520.946 3.24275 139.548 3.24275 689.612 -64.6227 150.714 -60.3441 -1192.26 GPRESSAVG: 2181600 515.049 5.7435 143.624 5.4252 685.086 -64.1612 139.174 -48.5787 -1186.55 ENERGY: 2181600 6411.9391 12294.1595 5045.4760 253.1718 -113502.7146 1354.6273 1.3516 0.0000 35114.5446 -53027.4447 307.6518 -88141.9893 -52846.5644 309.1243 -12520.2804 57.0412 456856.4620 6.0981 4.5300 SMD 2181700 -17.1544 -5.5576 -16.3141 0 0 -43.3783 PRESSURE: 2181700 -11215.2 -199.294 -14.7887 -199.294 -11155.1 187.67 -2.42816 193.928 -13229.9 GPRESSURE: 2181700 775.958 2.56607 37.9261 -70.0805 807.531 33.9186 73.4678 213.61 -1315.81 PRESSAVG: 2181700 625.567 -32.5288 55.2763 -32.5288 527.453 31.6802 67.5457 33.7752 -1126.01 GPRESSAVG: 2181700 626.395 -32.126 45.4624 -28.4871 523.781 30.3932 75.8169 15.2183 -1133.09 ENERGY: 2181700 6377.0061 12200.2973 5052.8011 242.5994 -113305.2003 1239.6265 1.2487 0.0000 35162.4402 -53029.1809 308.0714 -88191.6211 -52845.2254 309.2098 -11866.7569 89.2253 456903.3650 9.0019 5.6941 SMD 2181800 -17.0965 -4.97084 -15.9195 0 0 -180.828 PRESSURE: 2181800 -11672.4 162.054 545.074 162.054 -11747.5 203.6 560.893 210.502 -13580.3 GPRESSURE: 2181800 474.249 130.222 473.117 45.54 167.946 17.567 672.833 72.2908 -1670.5 PRESSAVG: 2181800 541.926 35.705 164.789 35.705 607.452 29.0853 180.34 36.1516 -1187.5 GPRESSAVG: 2181800 552.825 32.6587 158.511 46.595 606.684 27.7713 183.557 42.9468 -1182.82 ENERGY: 2181800 6383.3323 12262.3462 5033.4175 236.1128 -113234.4378 1117.3100 1.2590 0.0000 35161.7479 -53038.9121 308.0654 -88200.6600 -52848.4348 309.2029 -12333.4084 -342.7681 456321.6784 -12.7088 -7.7691 SMD 2181900 -17.1774 -4.58753 -15.7244 0 0 -248.955 PRESSURE: 2181900 -11867.4 -125.016 433.941 -125.016 -11301 259.87 446.409 267.37 -13730.2 GPRESSURE: 2181900 544.92 -213.94 498.046 -77.7183 576.424 251.078 413.204 104.383 -1606.67 PRESSAVG: 2181900 554.165 -53.4968 159.547 -53.4968 519.674 -24.6861 177.956 -19.1452 -1156.75 GPRESSAVG: 2181900 554.854 -54.7415 163.294 -68.3844 524.078 -23.4083 164.577 -14.2794 -1157.63 ENERGY: 2181900 6347.8726 12298.2785 5030.3368 241.7311 -112998.7433 986.0616 1.0691 0.0000 35075.1200 -53018.2737 307.3064 -88093.3936 -52829.2520 308.6340 -12299.5017 -161.7767 457025.7174 -27.6375 -26.2335 SMD 2182000 -17.2878 -4.84191 -16.3005 0 0 -49.1414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2182000 -11790.9 -199.835 321.993 -199.835 -11870.5 374.648 324.485 391.745 -13127.3 GPRESSURE: 2182000 518.57 -176.081 305.992 -135.997 534.717 93.7813 395.888 233.599 -1273.38 PRESSAVG: 2182000 603.521 -52.377 153.788 -52.377 653.073 -14.0124 167.458 -8.18114 -1253.94 GPRESSAVG: 2182000 595.628 -50.8132 150.252 -58.5019 654.574 -20.5044 177.253 0.0675455 -1257.3 TIMING: 2182000 CPU: 21167.6, 0.023008/step Wall: 21167.6, 0.023008/step, 32.4477 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2182000 6473.6686 12261.9880 4999.5514 248.3589 -113595.0980 1354.4695 1.0631 0.0000 35232.0666 -53023.9319 308.6815 -88255.9985 -52832.3648 308.4112 -12262.8802 -73.3645 456008.6690 0.8861 -2.3661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2182000 WRITING COORDINATES TO DCD FILE AT STEP 2182000 WRITING COORDINATES TO RESTART FILE AT STEP 2182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2182000 FINISHED WRITING RESTART VELOCITIES SMD 2182100 -16.8834 -5.50188 -16.4404 0 0 -0.908296 PRESSURE: 2182100 -11848.9 -420.79 369.27 -420.79 -12032.9 98.4184 373.176 110.329 -13026.6 GPRESSURE: 2182100 475.57 -340.207 126.427 -454.89 450.156 29.8069 131.537 122.585 -971.406 PRESSAVG: 2182100 579.928 -29.8102 213.472 -29.8102 470.932 84.9961 217.695 100.63 -1175.39 GPRESSAVG: 2182100 584.271 -26.5629 224.453 -25.3153 465.194 90.2709 221.38 96.4207 -1177.1 ENERGY: 2182100 6300.5551 12148.6432 5064.2403 242.0215 -113269.9283 1091.3276 0.8464 0.0000 35306.0660 -53116.2282 309.3298 -88422.2942 -52929.9308 309.0280 -12302.8084 -15.2265 455787.0446 -41.5104 -42.5463 SMD 2182200 -16.4389 -5.61789 -16.4693 0 -0 8.79281 PRESSURE: 2182200 -11897.2 243.499 449.439 243.499 -12025.4 286.824 454.655 309.505 -13072.7 GPRESSURE: 2182200 618.652 102.031 335.806 0.52065 387.011 145.965 429.867 178.5 -841.661 PRESSAVG: 2182200 611.937 -76.0916 126.542 -76.0916 476.639 35.857 132.442 55.4856 -1029.7 GPRESSAVG: 2182200 605.408 -82.3914 118.863 -77.3228 494.405 31.9885 139.459 58.916 -1024.97 ENERGY: 2182200 6311.7127 12385.5736 5085.1455 246.4620 -113654.7929 1186.4594 1.8106 0.0000 35399.3944 -53038.2347 310.1475 -88437.6291 -52856.3453 308.9821 -12331.7346 54.6676 455850.4792 19.6256 24.9464 SMD 2182300 -16.7756 -5.05787 -16.2282 0 0 -75.3236 PRESSURE: 2182300 -12188.5 -269.37 85.7337 -269.37 -12099.2 -226.716 95.5361 -198.431 -13076.8 GPRESSURE: 2182300 146.696 -17.9133 66.7822 -101.965 51.525 81.8655 186.058 -20.2576 -1074.9 PRESSAVG: 2182300 603.588 -16.5531 164.488 -16.5531 526.958 91.1187 171.827 115.944 -1118.73 GPRESSAVG: 2182300 601.926 -10.1888 176.344 -11.3217 519.429 89.071 169.807 110.781 -1123.12 ENERGY: 2182300 6326.9325 12297.9797 5048.8114 249.9425 -113209.5296 921.7720 3.6503 0.0000 35260.1201 -53100.3212 308.9272 -88360.4412 -52916.3857 309.4301 -12454.8456 -292.2258 456278.1681 3.9395 -0.5890 SMD 2182400 -17.3201 -4.79268 -16.1402 0 0 -106.237 PRESSURE: 2182400 -11537.6 -282.825 134.106 -282.825 -11624.4 -39.0383 148.685 -20.4991 -12687.3 GPRESSURE: 2182400 868.135 51.17 164.393 -84.8006 642.602 -0.77788 187.95 -92.9844 -641.338 PRESSAVG: 2182400 499.93 -34.8121 241.599 -34.8121 497.994 55.62 251.731 78.6655 -1029.2 GPRESSAVG: 2182400 505.013 -31.8098 243.817 -33.5058 489.618 56.1624 246.895 68.1034 -1027.87 ENERGY: 2182400 6345.7280 12280.5760 5039.4819 258.2888 -113382.2158 1326.3166 2.8760 0.0000 35006.6773 -53122.2711 306.7067 -88128.9484 -52938.1676 308.9165 -11949.7735 289.7993 455444.5938 -10.4248 -11.0807 SMD 2182500 -17.0439 -4.42684 -16.0807 0 0 -127.252 PRESSURE: 2182500 -11346.3 -89.8548 216.66 -89.8548 -11434.3 -208.532 226.217 -200.487 -12426.9 GPRESSURE: 2182500 897.864 208.979 330.237 74.479 1058.73 -157.276 277.247 -155.429 -537.933 PRESSAVG: 2182500 630.927 -39.7468 107.56 -39.7468 592.607 -41.6824 119.998 -24.9649 -1139.16 GPRESSAVG: 2182500 624.648 -42.6437 103.317 -44.956 605.542 -44.155 121.546 -13.5542 -1145.16 ENERGY: 2182500 6330.0918 12253.5056 5017.0364 258.0894 -113612.5781 1305.4642 2.8851 0.0000 35348.0930 -53097.4126 309.6980 -88445.5055 -52907.4497 309.0968 -11735.8546 472.8864 454713.0431 28.1255 28.3422 SMD 2182600 -16.885 -4.46523 -16.1777 0 0 -93.9108 PRESSURE: 2182600 -11792.6 -226.335 253.249 -226.335 -11773.2 -116.809 269.177 -108.314 -13221.4 GPRESSURE: 2182600 329.101 -74.7051 269.667 -63.4472 437.673 -204.323 226.978 -45.5826 -979.556 PRESSAVG: 2182600 514.599 7.41471 98.3438 7.41471 739.278 9.09496 109.211 15.6354 -1211.91 GPRESSAVG: 2182600 512.534 8.80072 94.0697 11.1382 736.248 14.0792 111.088 8.5618 -1210.15 ENERGY: 2182600 6369.1655 12252.9808 5022.0208 267.2892 -113623.9482 1351.6698 3.3290 0.0000 35224.0211 -53133.4721 308.6110 -88357.4932 -52949.2007 309.2001 -12262.4125 -70.9270 455200.3358 13.9900 12.8774 SMD 2182700 -16.3876 -4.65885 -16.079 0 0 -128.535 PRESSURE: 2182700 -11268.8 -248.599 53.9617 -248.599 -11411.9 -189.535 73.3114 -178.273 -13487 GPRESSURE: 2182700 829.291 -74.4114 10.3625 -79.6407 634.4 4.33109 0.347323 -378.696 -1296.65 PRESSAVG: 2182700 558.742 -61.7649 89.483 -61.7649 707.795 -31.6362 107.474 -20.1299 -1216.28 GPRESSAVG: 2182700 566.748 -62.3133 93.3519 -61.447 697.929 -30.3527 108.176 -22.0602 -1204.4 ENERGY: 2182700 6395.2089 12301.3890 5064.1594 251.3048 -113651.9618 1374.2415 3.8069 0.0000 35314.4226 -52947.4288 309.4030 -88261.8514 -52760.6817 309.4857 -12055.8826 55.6813 455512.7787 16.7537 20.0920 SMD 2182800 -16.3635 -5.17657 -16.346 0 0 -36.125 PRESSURE: 2182800 -11551.1 -20.1245 222.359 -20.1245 -11533.6 191.909 232.644 209.345 -13331.5 GPRESSURE: 2182800 642.735 264.19 112.162 284.768 757.868 176.32 55.2919 40.884 -1099.5 PRESSAVG: 2182800 537.773 -3.45052 16.7897 -3.45052 668.575 33.2972 31.7457 49.4716 -1192.56 GPRESSAVG: 2182800 534.937 -7.583 16.8538 -3.19565 679.025 28.1992 28.9567 45.9725 -1201.28 ENERGY: 2182800 6442.1562 12418.3555 5041.7085 253.6870 -113611.4407 1473.4931 2.8335 0.0000 35140.0884 -52839.1186 307.8756 -87979.2070 -52666.0323 310.0334 -12138.7424 100.3681 456192.5961 4.5946 4.2261 SMD 2182900 -16.2533 -5.57187 -16.7153 0 -0 91.8258 PRESSURE: 2182900 -11571 -145.983 10.0251 -145.983 -11935.2 274.865 18.3661 280.596 -13639.7 GPRESSURE: 2182900 615.596 -56.5744 -6.50865 62.2454 467.129 314.039 58.1988 265.243 -1380 PRESSAVG: 2182900 590.327 -10.5381 2.45291 -10.5381 684.576 9.24984 10.7798 22.3609 -1263.64 GPRESSAVG: 2182900 591.974 -4.69372 4.61313 -8.96857 682.416 26.6776 6.49239 26.3173 -1267.8 ENERGY: 2182900 6386.5193 12396.1584 5083.5944 247.1743 -113735.5404 1333.3433 1.7066 0.0000 35382.2428 -52904.8014 309.9972 -88287.0442 -52719.2566 310.0724 -12381.9892 -99.0900 455607.2856 3.7547 2.1979 SMD 2183000 -16.584 -5.77181 -16.6826 0 -0 80.0942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2183000 -11308.2 -123.41 36.6601 -123.41 -11564.4 -95.2084 43.866 -79.8076 -13250.6 GPRESSURE: 2183000 802.385 5.2703 135.004 95.7313 759.045 -33.887 178.879 -151.352 -1052.8 PRESSAVG: 2183000 654.366 -16.8352 24.6522 -16.8352 639.902 46.0645 32.3804 55.3617 -1175.52 GPRESSAVG: 2183000 648.081 -17.7713 20.3759 -14.8739 646.724 36.5263 33.713 56.8224 -1174.84 TIMING: 2183000 CPU: 21190.7, 0.0230783/step Wall: 21190.7, 0.0230783/step, 32.5404 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2183000 6321.6032 12269.2591 5120.8988 239.0118 -113476.5612 1166.5644 1.9570 0.0000 35380.4815 -52976.7854 309.9818 -88357.2670 -52775.9143 309.8038 -12041.0813 169.5439 455709.3455 39.5842 39.9883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2183000 WRITING COORDINATES TO DCD FILE AT STEP 2183000 WRITING COORDINATES TO RESTART FILE AT STEP 2183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2183000 FINISHED WRITING RESTART VELOCITIES SMD 2183100 -17.4293 -6.07132 -16.2713 0 0 -63.1155 PRESSURE: 2183100 -11703.7 -208.753 566.275 -208.753 -12186.8 -151.426 577.448 -145.848 -12900.3 GPRESSURE: 2183100 344.991 3.94669 423.816 81.8912 -64.7037 56.874 338.186 -34.2838 -1069.17 PRESSAVG: 2183100 541.853 13.2371 112.242 13.2371 592.325 -90.3013 122.803 -81.1335 -1220.22 GPRESSAVG: 2183100 553.303 12.1716 112.813 11.4135 578.439 -85.6365 125.506 -82.8143 -1219.48 ENERGY: 2183100 6338.0300 12332.5422 5053.7264 253.0954 -113215.2165 986.7224 2.0713 0.0000 35285.7473 -52963.2817 309.1518 -88249.0289 -52770.6081 308.7613 -12263.6052 -262.9625 456022.4670 -28.6812 -29.2464 SMD 2183200 -17.4571 -6.11963 -16.0411 0 0 -143.455 PRESSURE: 2183200 -11589.7 -191.818 579.356 -191.818 -11637.9 170.667 591.501 177.712 -13589.5 GPRESSURE: 2183200 624.33 -136.663 333.124 -125.811 519.382 102.21 317.978 296.331 -1247.18 PRESSAVG: 2183200 662.64 -102.383 212.744 -102.383 581.845 53.6281 225.158 60.1426 -1332.36 GPRESSAVG: 2183200 654.741 -103.37 207.054 -104.264 589.47 40.6244 220.623 71.0735 -1327.8 ENERGY: 2183200 6327.0147 12240.1568 5054.4719 247.2663 -113536.8364 1380.3962 2.7872 0.0000 35295.1859 -52989.5574 309.2345 -88284.7434 -52805.5523 309.2665 -12272.3883 -34.4898 455776.1383 -29.2916 -27.8621 LDB: ============= START OF LOAD BALANCING ============== 21203 LDB: ============== END OF LOAD BALANCING =============== 21203 SMD 2183300 -17.3372 -6.05774 -16.323 0 0 -45.8563 PRESSURE: 2183300 -11269.1 -298.12 158.381 -298.12 -11215.3 -68.0479 170.078 -54.4008 -13876.6 GPRESSURE: 2183300 1117.52 -279.516 144.005 -268.028 1032.88 -244.786 199.7 -150.263 -1257.36 PRESSAVG: 2183300 678.896 -39.2219 248.536 -39.2219 684.982 -42.7924 262.249 -34.1631 -1382.43 GPRESSAVG: 2183300 681.137 -37.5146 256.351 -37.9919 686.945 -35.2642 262.855 -47.6144 -1379.24 ENERGY: 2183300 6334.1244 12361.8764 5049.6817 251.2862 -113601.5877 1371.8791 2.9407 0.0000 35239.1031 -52990.6961 308.7431 -88229.7992 -52802.7411 309.4284 -12120.3184 297.6771 455713.8298 -6.1847 -3.7191 LDB: ============= START OF LOAD BALANCING ============== 21205.3 LDB: TIME 21205.3 LOAD: AVG 1.51153 MAX 1.59016 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22927 LDB: TIME 21205.3 LOAD: AVG 1.51153 MAX 1.58357 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22927 LDB: ============== END OF LOAD BALANCING =============== 21205.3 SMD 2183400 -17.0728 -5.69173 -16.5236 0 -0 23.4737 PRESSURE: 2183400 -12212.5 75.3687 -200.851 75.3687 -11873.3 31.6406 -192.869 49.3538 -13615.5 GPRESSURE: 2183400 147.217 95.0513 -112.906 291.898 156.672 59.3038 112.323 34.4194 -1486.42 PRESSAVG: 2183400 681.596 -18.5916 35.237 -18.5916 704.198 -8.26093 46.6975 6.67201 -1347.06 GPRESSAVG: 2183400 679.696 -21.004 41.5689 -19.4713 696.849 -10.2968 52.5387 17.4646 -1346.6 ENERGY: 2183400 6427.5754 12287.1575 5074.5430 262.5399 -113248.7961 986.5559 2.8451 0.0000 35337.5314 -52870.0480 309.6055 -88207.5794 -52681.9781 309.7053 -12567.0882 -394.1775 456076.5860 12.9129 9.9827 SMD 2183500 -16.9007 -5.44274 -16.4095 0 0 -16.4895 PRESSURE: 2183500 -11480.7 -211.162 176.115 -211.162 -11919.4 38.2719 189.326 52.8552 -13504.9 GPRESSURE: 2183500 769.939 -64.2714 91.1556 -96.7343 261.392 42.1944 145.614 -39.9768 -1563.45 PRESSAVG: 2183500 710.861 -48.2485 76.8752 -48.2485 602.606 86.0415 86.6048 100.785 -1305.87 GPRESSAVG: 2183500 710.477 -49.1121 72.535 -45.425 609.03 85.9524 82.9686 103.774 -1304.85 ENERGY: 2183500 6424.8751 12124.1341 5071.9869 243.8505 -112996.4744 952.4079 2.7440 0.0000 35241.6928 -52934.7831 308.7658 -88176.4759 -52746.5711 309.9253 -12301.6630 -177.3729 456723.5048 2.5314 4.8847 SMD 2183600 -17.6093 -5.51281 -16.3825 0 0 -26.241 PRESSURE: 2183600 -11969.2 -270.012 -170.039 -270.012 -11559.4 75.5938 -143.569 90.7394 -14099.4 GPRESSURE: 2183600 398.075 -154.648 -250.759 -35.7515 482.112 54.0117 -47.497 28.0677 -1772.32 PRESSAVG: 2183600 555.686 0.737373 97.9478 0.737373 586.785 -17.7307 114.026 -0.973262 -1145.88 GPRESSAVG: 2183600 555.384 5.1739 88.3346 -4.97563 582.196 -10.5251 106.049 -3.42644 -1154.92 ENERGY: 2183600 6474.9505 12117.0220 5068.0973 232.7673 -113208.8197 1050.5581 3.8677 0.0000 35218.9412 -53042.6157 308.5665 -88261.5568 -52855.9780 308.5303 -12542.6445 -297.3792 456571.3953 -1.1368 -5.7802 SMD 2183700 -17.4293 -5.65676 -16.4882 0 -0 10.1593 PRESSURE: 2183700 -11092.8 -111.39 87.3811 -111.39 -11823.3 247.658 98.9453 271.343 -13497.2 GPRESSURE: 2183700 836.888 -79.2619 39.8544 -79.7599 410.88 46.1087 138.307 92.8249 -1292.68 PRESSAVG: 2183700 709.482 29.96 26.6333 29.96 651.133 -60.313 45.5491 -45.1894 -1339.05 GPRESSAVG: 2183700 704.448 30.2675 30.5293 36.7155 653.492 -68.4149 51.4313 -48.9491 -1335.76 ENERGY: 2183700 6362.2104 12319.5318 5021.2030 248.1099 -113606.3416 1370.5744 3.0537 0.0000 35253.5036 -53028.1547 308.8693 -88281.6583 -52845.4158 309.2420 -12137.7813 -14.9697 455509.3477 7.1889 7.3927 SMD 2183800 -17.4031 -5.67976 -16.5949 0 -0 46.8605 PRESSURE: 2183800 -11412.6 -138.87 -202.926 -138.87 -11320.1 -336.33 -186.402 -320.234 -13337.3 GPRESSURE: 2183800 766.653 -42.6192 -176.287 -249.139 793.146 -220.05 -30.5346 -274.444 -1448.31 PRESSAVG: 2183800 641.791 27.1638 -56.981 27.1638 649.983 8.04124 -45.7097 26.3065 -1322.71 GPRESSAVG: 2183800 654.41 16.6987 -58.9171 27.771 646.419 18.6624 -36.3134 28.61 -1320.3 ENERGY: 2183800 6364.1270 12244.4405 5098.3855 241.3231 -113376.0447 1250.5764 3.7265 0.0000 35178.6110 -52994.8546 308.2131 -88173.4657 -52813.4406 309.1680 -12023.3328 37.1625 456154.0888 -10.3115 -6.4905 SMD 2183900 -17.2399 -5.71295 -16.4386 0 0 -7.78063 PRESSURE: 2183900 -11869.6 -196.785 -6.90955 -196.785 -11943.9 -288.535 12.0122 -265.23 -13543.2 GPRESSURE: 2183900 361.194 -105.207 34.7472 -6.92982 309.749 -187.404 30.2579 -58.9462 -1594.98 PRESSAVG: 2183900 609.13 -24.0158 -8.08027 -24.0158 615.545 -15.4442 7.18626 8.51341 -1326.94 GPRESSAVG: 2183900 602.329 -15.46 -11.9503 -27.2279 630.028 -17.4943 0.310532 4.13448 -1326.73 ENERGY: 2183900 6422.4196 12309.7649 5083.9761 243.9839 -113385.1353 1137.2141 4.8181 0.0000 35217.8545 -52965.1042 308.5569 -88182.9587 -52784.0154 309.2729 -12452.2121 -308.0132 456738.2575 -34.0891 -31.4574 SMD 2184000 -16.9508 -5.85869 -16.3946 0 0 -23.3987 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2184000 -11990 236.609 -15.3232 236.609 -11584.9 -66.5021 5.97815 -51.0554 -12977.1 GPRESSURE: 2184000 371.043 53.7057 -62.5498 71.6727 687.432 62.0853 28.3763 133.8 -853.356 PRESSAVG: 2184000 586.189 25.445 52.9191 25.445 645.6 19.6388 74.4521 38.9063 -1137.19 GPRESSAVG: 2184000 590.769 20.9758 61.0521 15.3324 639.269 12.5931 74.9976 57.9433 -1137.18 TIMING: 2184000 CPU: 21213.7, 0.0230233/step Wall: 21213.7, 0.0230233/step, 32.4564 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2184000 6378.3503 12212.2170 5020.6035 243.1644 -113405.6260 1186.1566 3.3906 0.0000 35378.4728 -52983.2708 309.9642 -88361.7436 -52805.0947 309.6960 -12183.9851 68.3730 457043.9096 31.5342 30.9527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2184000 WRITING COORDINATES TO DCD FILE AT STEP 2184000 WRITING COORDINATES TO RESTART FILE AT STEP 2184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2184000 FINISHED WRITING RESTART VELOCITIES SMD 2184100 -17.1753 -6.11818 -16.3707 0 0 -32.0702 PRESSURE: 2184100 -11311.8 -37.3168 -293.345 -37.3168 -11751.6 -580.855 -274.7 -570.132 -13288 GPRESSURE: 2184100 994.464 -38.4308 -264.901 3.12721 751.618 -340.609 -207.642 -226.056 -1168.55 PRESSAVG: 2184100 536.799 51.5536 -53.5463 51.5536 680.587 -182.923 -33.1444 -170.647 -1238.21 GPRESSAVG: 2184100 538.486 50.5751 -51.8488 60.4016 666.306 -186.473 -35.0472 -188.322 -1234.68 ENERGY: 2184100 6373.5205 12247.0541 5033.3769 237.0320 -113653.0743 1437.4687 2.3615 0.0000 35410.2700 -52911.9907 310.2428 -88322.2607 -52726.3643 309.5846 -12117.1123 192.5117 456828.8684 -6.9420 -9.9628 SMD 2184200 -17.1322 -6.04189 -16.1337 0 0 -114.751 PRESSURE: 2184200 -11478.8 107.665 76.4545 107.665 -11625.6 -348.314 95.0609 -335.726 -13074.2 GPRESSURE: 2184200 711.899 94.1858 162.948 141.334 709.741 -208.911 118.199 -30.4758 -1356.18 PRESSAVG: 2184200 609.392 61.1889 5.29413 61.1889 634.294 -174.818 22.9664 -161.667 -1202.73 GPRESSAVG: 2184200 606.271 64.641 4.4226 53.4043 640.735 -172.581 26.1076 -159.227 -1204.99 ENERGY: 2184200 6501.7094 12178.9968 4991.2897 237.7151 -113293.2695 1196.0822 2.4139 0.0000 35360.5393 -52824.5231 309.8071 -88185.0624 -52643.4251 309.6967 -12059.4953 21.8206 456947.5005 13.6508 14.0047 SMD 2184300 -17.1282 -5.97865 -16.1797 0 0 -99.1136 PRESSURE: 2184300 -11634.7 -13.2038 297.262 -13.2038 -11668.4 -191.76 316.363 -174.398 -13734.1 GPRESSURE: 2184300 518.724 -180.85 139.077 -84.082 481.588 -227.423 113.352 -253.042 -1456.24 PRESSAVG: 2184300 651.036 86.6619 -17.0028 86.6619 570.073 -212.53 2.60342 -200.113 -1180.41 GPRESSAVG: 2184300 651.864 82.5453 -22.9071 91.9263 573.86 -214.794 1.18138 -204.376 -1179.05 ENERGY: 2184300 6470.3501 12458.6088 4982.0447 252.5772 -113674.9271 1485.0648 2.7769 0.0000 35225.1959 -52798.3085 308.6213 -88023.5044 -52613.8461 310.2947 -12345.7312 -151.9767 457171.7439 13.5659 15.5566 SMD 2184400 -17.2302 -5.73826 -16.3156 0 0 -52.2394 PRESSURE: 2184400 -11654.7 91.0295 -157.879 91.0295 -12106 -226.539 -137.272 -209.473 -13709.3 GPRESSURE: 2184400 502.058 13.1725 -162.238 -7.89754 279.421 -149.311 -59.5057 6.08516 -1279.53 PRESSAVG: 2184400 613.959 32.7715 64.8415 32.7715 535.924 -152.305 84.25 -135.374 -1191.7 GPRESSAVG: 2184400 610.899 31.3064 62.4596 35.5485 538.349 -150.614 82.2733 -133.04 -1185.06 ENERGY: 2184400 6401.8634 12397.9186 5063.2413 249.7041 -113576.5359 1374.1662 3.6521 0.0000 35356.7760 -52729.2141 309.7741 -88085.9901 -52545.6816 310.6354 -12490.0023 -166.0177 457652.9033 -13.9386 -11.9362 SMD 2184500 -17.2273 -6.13051 -16.7024 0 -0 81.7773 PRESSURE: 2184500 -11658.1 -151.944 57.5098 -151.944 -11566.1 -579.856 71.3336 -568.543 -13428 GPRESSURE: 2184500 347.096 69.0664 104.693 -203.232 730.422 -364.41 -62.1689 -386.573 -1224.02 PRESSAVG: 2184500 637.36 -35.6001 58.1485 -35.6001 612.909 -175.198 74.012 -162.252 -1256.11 GPRESSAVG: 2184500 636.836 -15.6367 58.4561 -33.954 609.96 -168.231 72.9157 -159.633 -1260.86 ENERGY: 2184500 6400.1819 12199.8500 5052.4760 268.6161 -113547.2569 1445.5337 3.1890 0.0000 35481.0195 -52696.3908 310.8626 -88177.4103 -52514.2608 310.9376 -12217.3836 -48.8337 457322.2983 -1.9473 -4.6882 SMD 2184600 -17.3723 -6.06038 -16.5669 0 -0 34.3671 PRESSURE: 2184600 -11243.7 202.868 3.85962 202.868 -10848.6 -330.874 19.9236 -314.148 -13280.6 GPRESSURE: 2184600 946.537 163.763 -38.9222 112.96 977.964 -186.221 53.537 -97.1114 -1232.66 PRESSAVG: 2184600 577.141 97.2679 -28.7789 97.2679 608.823 -145.429 -15.4318 -131.858 -1225.77 GPRESSAVG: 2184600 584.261 89.1222 -13.5133 90.786 605.567 -154.128 -18.9548 -128.86 -1229.79 ENERGY: 2184600 6506.8563 12343.0839 5043.3469 264.4412 -113294.2322 1467.5934 3.2247 0.0000 35005.9934 -52659.6925 306.7007 -87665.6858 -52488.7664 309.4872 -11790.9658 230.6137 457311.7933 -13.2674 -13.3223 SMD 2184700 -18.0243 -6.19935 -16.2713 0 0 -68.6626 PRESSURE: 2184700 -11784.3 -43.1416 201.243 -43.1416 -11698.4 -74.0852 241.318 -68.7562 -13185.8 GPRESSURE: 2184700 548.718 -73.6748 1.22891 -71.9113 397.851 -30.866 195.232 41.7078 -935.666 PRESSAVG: 2184700 633.971 -18.113 -27.4243 -18.113 618.399 -83.6774 -8.81379 -70.0818 -1293.31 GPRESSAVG: 2184700 631.88 -22.5971 -40.0565 -11.2346 624.228 -85.0044 1.02298 -69.4587 -1293.23 ENERGY: 2184700 6367.3711 12279.3736 5039.9295 239.8763 -113249.9037 1217.6301 3.0879 0.0000 35493.7624 -52608.8727 310.9743 -88102.6352 -52416.3259 310.0414 -12222.8474 3.6341 457012.7244 -13.6448 -12.3744 SMD 2184800 -17.6909 -6.50242 -16.0636 0 0 -141.175 PRESSURE: 2184800 -11776.3 -110.016 -162.72 -110.016 -11492.1 -397.055 -134.85 -398.692 -13253.7 GPRESSURE: 2184800 317.427 -68.7597 -13.7518 19.0162 415.09 -307.505 -185.141 -223.293 -1355.39 PRESSAVG: 2184800 518.137 -34.7004 10.7755 -34.7004 656.727 -211.545 40.578 -204.659 -1199.35 GPRESSAVG: 2184800 514.815 -23.8304 16.507 -40.3838 652.063 -201.154 37.9333 -201.099 -1198 ENERGY: 2184800 6329.9063 12415.3705 5031.7952 243.6066 -113301.3017 1227.6545 3.3386 0.0000 35300.3713 -52749.2587 309.2799 -88049.6300 -52565.6147 310.0585 -12174.0283 -207.6228 457286.0194 -8.1635 -10.3750 SMD 2184900 -17.7721 -6.77178 -16.138 0 0 -115.675 PRESSURE: 2184900 -11324.3 -162.78 198.488 -162.78 -11318.3 -282.14 222.064 -285.706 -13576.2 GPRESSURE: 2184900 540.016 -100.284 335.07 3.56756 665.221 -188.066 94.5292 -165.261 -1183.09 PRESSAVG: 2184900 581.915 -13.2853 -24.3406 -13.2853 733.146 -218.226 0.530299 -222.673 -1244.32 GPRESSAVG: 2184900 577.692 -20.1457 -25.8381 -7.08286 743.213 -227.673 5.30118 -231.843 -1243.6 ENERGY: 2184900 6371.1423 12276.9820 5053.9784 260.6279 -113382.0433 1314.4438 2.4077 0.0000 35430.3548 -52672.1063 310.4187 -88102.4611 -52481.1127 310.2733 -12072.9636 7.3817 456356.8223 23.5810 25.7698 SMD 2185000 -17.6317 -6.86623 -15.7538 0 0 -249.512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2185000 -11499.8 107.862 144.5 107.862 -11114.9 -17.0663 167.062 -14.6988 -13188.2 GPRESSURE: 2185000 853.042 206.367 154.874 195.968 1105.3 42.5118 82.465 29.8046 -871.031 PRESSAVG: 2185000 419.327 26.7849 92.3873 26.7849 715.164 -50.3528 116.295 -51.6507 -1171.62 GPRESSAVG: 2185000 429.641 21.9436 82.7952 27.6432 722.443 -43.9204 101.571 -45.2454 -1171.64 TIMING: 2185000 CPU: 21236.7, 0.0229481/step Wall: 21236.7, 0.0229481/step, 32.3441 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2185000 6394.9094 12307.8639 5015.3051 254.0984 -113508.1737 1404.3431 2.2692 0.0000 35452.4686 -52676.9160 310.6125 -88129.3846 -52487.1274 310.2278 -11934.2803 362.4385 455429.4396 -12.3760 -6.5202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2185000 WRITING COORDINATES TO DCD FILE AT STEP 2185000 WRITING COORDINATES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART VELOCITIES SMD 2185100 -17.738 -6.28645 -15.9796 0 0 -171.418 PRESSURE: 2185100 -11629.3 -248.841 41.2043 -248.841 -11915.9 -190.973 62.6478 -189.354 -13805.9 GPRESSURE: 2185100 238.025 145.252 -77.5361 -57.796 97.5315 42.3217 -137.691 149.921 -1870.73 PRESSAVG: 2185100 552.267 63.2767 69.2529 63.2767 675.399 -18.596 90.8869 -18.9026 -1104.65 GPRESSAVG: 2185100 545.882 69.0005 79.6233 64.1262 670.124 -12.63 99.1347 -24.8989 -1107.96 ENERGY: 2185100 6393.6925 12549.8234 5016.9027 247.0547 -113025.3048 955.9697 2.8978 0.0000 35171.4555 -52687.5085 308.1504 -87858.9640 -52496.5831 310.0044 -12450.3677 -511.7257 457401.9049 41.0051 36.0154 SMD 2185200 -17.6182 -6.10329 -16.4349 0 0 -13.5827 PRESSURE: 2185200 -11462.4 -178.4 40.463 -178.4 -12346.4 137.183 57.2369 126.777 -13409.1 GPRESSURE: 2185200 754.342 -186.804 -118.265 28.1365 299.373 96.1821 -96.661 39.8068 -1195.22 PRESSAVG: 2185200 533.025 -0.331929 37.687 -0.331929 604.038 24.4373 56.6769 20.5593 -1145.54 GPRESSAVG: 2185200 538.207 -3.0305 39.2559 1.21982 597.671 10.9342 48.2596 31.1387 -1136.3 ENERGY: 2185200 6434.4724 12413.3409 5062.1059 252.6429 -113720.1959 1448.9867 2.0517 0.0000 35301.0289 -52805.5664 309.2857 -88106.5953 -52621.0719 309.9416 -12405.9703 -47.1680 455916.2947 -2.8250 -0.1410 SMD 2185300 -17.7901 -5.71889 -16.5694 0 -0 32.8074 PRESSURE: 2185300 -11478.1 81.8611 244.907 81.8611 -11889.7 38.0113 261.021 30.1832 -12971.9 GPRESSURE: 2185300 970.781 119.032 260.247 -85.8146 703.98 -36.1375 324.002 -172.67 -729.978 PRESSAVG: 2185300 632.576 115.655 15.8465 115.655 556.998 58.5385 28.0552 49.4513 -1198.07 GPRESSAVG: 2185300 634.838 113.346 16.2798 111.467 559.603 53.8747 37.4712 34.3738 -1209.87 ENERGY: 2185300 6444.2141 12391.7682 5032.0327 252.9267 -113503.9036 1444.9258 1.8745 0.0000 35119.9443 -52816.2173 307.6991 -87936.1616 -52638.9324 310.6802 -12113.2618 314.9278 455662.2795 -2.8319 -5.1436 SMD 2185400 -17.4773 -5.29055 -16.2366 0 0 -83.1522 PRESSURE: 2185400 -11758.3 430.245 -212.284 430.245 -11784.1 -206.459 -202.275 -200.209 -13418.6 GPRESSURE: 2185400 727.486 294.483 -206.804 236.755 647.592 -169.682 -53.5123 -322.345 -1549.75 PRESSAVG: 2185400 487.943 121.131 -11.2518 121.131 642.932 93.8038 2.7144 93.9073 -1186.44 GPRESSAVG: 2185400 479.56 111.834 -3.87038 113.399 633.579 102.482 5.2473 104.136 -1175.9 ENERGY: 2185400 6390.9970 12355.3764 5043.5857 269.7432 -113456.2530 1219.4149 1.8508 0.0000 35391.0506 -52784.2343 310.0744 -88175.2849 -52597.6410 309.1130 -12320.3455 -58.2248 456251.9789 -18.5229 -20.9194 SMD 2185500 -17.299 -5.13282 -16.2688 0 0 -72.3206 PRESSURE: 2185500 -12065.4 326.194 54.3346 326.194 -11407.9 73.155 63.8524 76.3835 -12810.4 GPRESSURE: 2185500 518.648 78.2762 -1.02699 -158.48 822.381 -8.25577 142.3 -45.2448 -771.916 PRESSAVG: 2185500 431.46 131.962 -4.02573 131.962 744.918 48.9284 4.89253 48.3543 -1111.15 GPRESSAVG: 2185500 426.528 142.419 -12.9046 131.192 745.936 54.7656 -2.13078 49.146 -1122.95 ENERGY: 2185500 6411.0894 12417.2893 5068.6006 265.5541 -113707.9263 1331.2471 1.3130 0.0000 35356.8535 -52855.9792 309.7748 -88212.8327 -52676.6909 311.0160 -12094.5877 189.7044 455596.3798 21.7412 16.5045 SMD 2185600 -17.3824 -5.39281 -15.8662 0 0 -212.541 PRESSURE: 2185600 -12218.7 441.416 -111.218 441.416 -11557.3 154.214 -96.7819 152.472 -13367.4 GPRESSURE: 2185600 128.747 107.012 223.559 136.827 568.382 82.5584 -70.0644 237.942 -1334.11 PRESSAVG: 2185600 427.218 100.627 30.0188 100.627 659.654 51.718 40.569 53.1003 -1090.17 GPRESSAVG: 2185600 423.623 93.6867 24.8048 108.99 662.661 50.0132 49.5987 54.8625 -1081.02 ENERGY: 2185600 6368.5387 12099.5665 5064.4879 253.2254 -113355.8491 1084.2197 2.1449 0.0000 35620.3008 -52863.3651 312.0829 -88483.6659 -52664.3261 310.3858 -12381.1540 -212.3266 456305.7846 -1.1007 1.7535 SMD 2185700 -16.8311 -5.6802 -16.2833 0 0 -67.9956 PRESSURE: 2185700 -11131.2 91.4254 -276.399 91.4254 -11056.9 10.8138 -267.219 11.5527 -13078.4 GPRESSURE: 2185700 614.06 199.965 -133.929 121.813 884.912 17.1556 -187.14 104.39 -995.504 PRESSAVG: 2185700 412.937 135.727 -22.85 135.727 628.871 34.6281 -11.0707 33.399 -1085.51 GPRESSAVG: 2185700 415.187 142.917 -15.7776 135.236 628.689 30.3165 -21.3116 28.83 -1081.95 ENERGY: 2185700 6340.1011 12321.7215 5060.1168 240.3372 -113607.1272 1352.6131 3.4633 0.0000 35433.7473 -52855.0271 310.4485 -88288.7743 -52662.8934 310.9577 -11755.5071 167.8226 455751.4974 -14.5676 -12.6916 SMD 2185800 -16.9401 -5.98911 -16.5871 0 -0 37.1907 PRESSURE: 2185800 -11594.1 94.5241 204.483 94.5241 -11536.6 -53.972 209.722 -41.1156 -13391 GPRESSURE: 2185800 395.344 163.619 94.0217 122.956 307.659 27.0902 122.361 -88.1989 -1184.46 PRESSAVG: 2185800 503.268 120.794 -39.4737 120.794 526.745 -7.18126 -32.1248 -1.23161 -989.252 GPRESSAVG: 2185800 506.579 127.634 -45.676 121.633 530.465 3.07446 -21.4312 -12.187 -987.884 ENERGY: 2185800 6336.6747 12354.6566 5075.9038 238.3186 -113340.4532 1270.6309 2.0309 0.0000 35224.0433 -52838.1945 308.6112 -88062.2378 -52652.3123 310.0525 -12173.8804 -160.4852 456482.6752 13.5872 16.3864 SMD 2185900 -17.1968 -5.57597 -16.3644 0 0 -40.509 PRESSURE: 2185900 -11711.8 275.781 235.28 275.781 -11480.3 -281.832 243.753 -279.932 -12922.7 GPRESSURE: 2185900 738.951 71.6316 227.164 26.3311 447.642 -144.794 181.551 -163.691 -780.764 PRESSAVG: 2185900 448.17 67.7031 70.3779 67.7031 513.554 80.6107 77.0878 91.1812 -988.428 GPRESSAVG: 2185900 459.136 56.3237 68.946 73.5797 519.987 73.3442 72.4989 108.146 -992.832 ENERGY: 2185900 6350.8409 12347.8441 5016.1014 242.8750 -113380.8855 1239.4330 1.5618 0.0000 35267.6569 -52914.5724 308.9933 -88182.2294 -52728.7077 309.4716 -12038.2764 135.2761 456305.2710 -8.9015 -4.5698 SMD 2186000 -17.3236 -5.088 -16.5753 0 -0 32.4022 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2186000 -11660 -139.331 211.359 -139.331 -11567.2 53.5451 215.799 57.9322 -13809.9 GPRESSURE: 2186000 577.795 -133.67 164.192 -79.8919 579.9 185.618 33.37 -107.013 -1536.89 PRESSAVG: 2186000 569.65 9.46793 69.0683 9.46793 514.352 -19.9616 75.3868 -16.9968 -1086.39 GPRESSAVG: 2186000 558.044 14.1189 69.4409 3.90597 511.497 -16.9336 75.5188 -17.0419 -1079.74 TIMING: 2186000 CPU: 21259.6, 0.0228903/step Wall: 21259.6, 0.0228903/step, 32.2563 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2186000 6415.6414 12368.0563 5032.1787 235.6842 -113481.6373 1042.8785 1.8270 0.0000 35424.5304 -52960.8407 310.3677 -88385.3711 -52769.7031 309.9309 -12345.6975 -126.3980 456766.7516 -0.7948 -3.4014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2186000 WRITING COORDINATES TO DCD FILE AT STEP 2186000 WRITING COORDINATES TO RESTART FILE AT STEP 2186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2186000 FINISHED WRITING RESTART VELOCITIES SMD 2186100 -16.5816 -5.02904 -16.7472 0 -0 91.7972 PRESSURE: 2186100 -11864.8 -131.64 -76.9529 -131.64 -12217.7 114.91 -67.3637 118.066 -13668.6 GPRESSURE: 2186100 613.898 6.98169 236.037 -56.5396 429.209 64.3501 -33.9088 94.341 -1400.9 PRESSAVG: 2186100 551.622 61.2985 -38.519 61.2985 620.963 163.369 -30.2362 167.658 -1138.9 GPRESSAVG: 2186100 560.216 61.6025 -30.4928 62.0202 613.562 156.928 -35.3399 158.648 -1152.04 ENERGY: 2186100 6442.4503 12298.2521 5088.6304 242.7736 -113562.9227 1308.9938 2.1568 0.0000 35165.2229 -53014.4428 308.0958 -88179.6657 -52833.4231 309.8709 -12583.7069 -119.2643 455849.5123 11.2293 7.2468 SMD 2186200 -16.8739 -5.0604 -16.5857 0 -0 35.3222 PRESSURE: 2186200 -11917.8 -35.898 108.372 -35.898 -11625.1 -3.16698 124.236 -1.2903 -13362.8 GPRESSURE: 2186200 545.249 -27.5026 195.307 53.0172 591.906 -13.0257 289.868 200.658 -1163.97 PRESSAVG: 2186200 613.681 -31.2878 19.3952 -31.2878 615.973 102.073 32.6037 105.557 -1235.46 GPRESSAVG: 2186200 602.823 -28.885 9.89649 -28.5676 619.498 107.411 42.9592 98.0067 -1237.79 ENERGY: 2186200 6407.3922 12450.7335 5053.7806 251.4937 -113497.4572 1266.9222 3.7282 0.0000 35085.1058 -52978.3011 307.3939 -88063.4069 -52795.8262 309.7626 -12301.9149 -8.9400 456800.9024 -1.9364 -5.1563 SMD 2186300 -17.3914 -4.95951 -16.4076 0 0 -26.8915 PRESSURE: 2186300 -11526.2 130.151 175.151 130.151 -11483.7 -173.497 200.022 -169.531 -12621.2 GPRESSURE: 2186300 776.701 114.622 209.666 88.1817 743.069 -120.695 212.177 -79.7129 -647.922 PRESSAVG: 2186300 595.574 -24.3476 119.9 -24.3476 623.523 71.5317 134.315 72.2342 -1151.84 GPRESSAVG: 2186300 593.644 -30.2513 124.576 -28.1854 619.53 69.935 115.07 71.9976 -1150.91 ENERGY: 2186300 6538.6312 12226.6273 5053.1136 234.5547 -113657.4767 1431.2664 2.7277 0.0000 35197.4572 -52973.0986 308.3782 -88170.5559 -52789.3746 308.7910 -11877.0324 290.6160 456854.1946 22.4184 20.7543 SMD 2186400 -17.07 -5.54136 -16.5894 0 -0 35.9185 PRESSURE: 2186400 -11424.7 -221.215 48.7981 -221.215 -11564.7 280.744 64.1017 298.626 -13230 GPRESSURE: 2186400 846.495 -154.184 244.515 -143.884 601.971 62.0874 195.074 49.5264 -1163.83 PRESSAVG: 2186400 524.556 41.6483 127.394 41.6483 527.638 9.98311 145.055 22.6305 -1024.68 GPRESSAVG: 2186400 528.562 44.7852 131.365 38.0519 530.855 6.87054 155.537 30.9467 -1019.46 ENERGY: 2186400 6414.8620 12358.3354 5078.7044 245.3911 -113616.0546 1425.3524 4.4987 0.0000 35162.3417 -52926.5689 308.0706 -88088.9106 -52744.8725 308.2337 -12073.1652 94.8794 456048.3313 9.1706 13.3180 SMD 2186500 -17.198 -6.20592 -16.6877 0 -0 69.7365 PRESSURE: 2186500 -12000.4 267.942 -295.48 267.942 -11596.6 383.101 -281.398 395.795 -13008.2 GPRESSURE: 2186500 275.595 -9.27252 -167.405 132.027 768.999 135.642 -254.838 66.2769 -815.759 PRESSAVG: 2186500 394.213 134.857 -114.262 134.857 607.356 133.686 -99.318 151.604 -1074.05 GPRESSAVG: 2186500 399.09 143.181 -120.379 139.177 611.18 133.307 -101.886 150.301 -1076.83 ENERGY: 2186500 6512.1374 12335.6773 5107.0485 244.0720 -113807.9882 1312.5488 3.1803 0.0000 35446.5936 -52846.7303 310.5610 -88293.3239 -52663.3916 310.3140 -12201.6974 76.2783 455967.6306 -24.1605 -22.1879 SMD 2186600 -17.0631 -6.09461 -16.3294 0 0 -55.0919 PRESSURE: 2186600 -11840 76.8638 -93.8087 76.8638 -12131.9 -42.0453 -75.7437 -41.6259 -13562.7 GPRESSURE: 2186600 329.632 -193.138 -25.4128 1.09104 262.842 26.1409 -11.5301 28.6069 -1534.44 PRESSAVG: 2186600 635.006 67.9963 -58.2824 67.9963 590.238 85.2753 -43.9942 90.816 -1141.59 GPRESSAVG: 2186600 636.776 57.0609 -60.0769 66.4993 585.476 90.5721 -45.081 94.6052 -1144.43 ENERGY: 2186600 6442.9098 12417.1510 5101.4785 249.8880 -113780.0940 1447.6064 2.9364 0.0000 35258.8747 -52859.2492 308.9163 -88118.1239 -52666.3859 310.2603 -12511.5323 -313.9898 455827.1698 27.8839 25.9405 SMD 2186700 -17.2642 -6.01859 -16.3645 0 0 -43.2446 PRESSURE: 2186700 -11514.8 -98.4617 -162.959 -98.4617 -12058.2 -46.2161 -146.095 -45.3214 -12848.5 GPRESSURE: 2186700 671.428 -205.703 -93.3878 41.5598 409.051 147.383 -73.2176 -185.645 -829.099 PRESSAVG: 2186700 562.911 75.595 -101.759 75.595 476.028 122.655 -84.428 125.12 -1015.45 GPRESSAVG: 2186700 561.018 85.6238 -95.5678 79.9257 467.54 124.374 -83.8352 118.39 -1010.49 ENERGY: 2186700 6456.7586 12274.2880 5092.4863 242.5320 -113475.7506 1185.4709 4.2256 0.0000 35256.6367 -52963.3524 308.8967 -88219.9891 -52773.9789 309.1836 -12140.5338 83.7934 455841.0133 7.8298 6.0225 SMD 2186800 -16.8209 -5.97938 -16.004 0 0 -168.847 PRESSURE: 2186800 -11529.1 306.24 64.8485 306.24 -11773.1 161.304 84.8773 167.182 -13000.7 GPRESSURE: 2186800 697.15 363.752 -86.4354 325.428 554.803 -38.6142 -82.3557 20.7483 -831.459 PRESSAVG: 2186800 450.45 17.918 50.7265 17.918 503.15 68.4675 70.3173 72.1039 -996.583 GPRESSAVG: 2186800 460.867 18.5339 40.4672 21.0179 507.352 61.7104 81.4844 66.3543 -1000.1 ENERGY: 2186800 6311.2797 12424.5380 5028.2099 255.4304 -113695.9511 1405.5013 3.9413 0.0000 35255.2311 -53011.8194 308.8844 -88267.0505 -52829.0675 310.0019 -12100.9756 140.1650 455016.3646 -14.3277 -10.6265 SMD 2186900 -17.0232 -5.58386 -16.1459 0 0 -119.887 PRESSURE: 2186900 -12553.6 299.897 210.416 299.897 -11793.5 28.8096 227.704 40.7298 -13486.7 GPRESSURE: 2186900 -168.007 120.056 -10.4017 178.027 37.4782 -105.99 -62.905 40.3996 -1390.48 PRESSAVG: 2186900 536.5 41.7365 -48.4406 41.7365 560.618 100.54 -30.0038 108.435 -1083.99 GPRESSAVG: 2186900 529.782 36.8156 -43.1138 35.1109 568.853 106.209 -29.383 106.124 -1084.85 ENERGY: 2186900 6474.3246 12405.7845 5040.9186 259.5271 -113721.4283 1338.9901 5.4130 0.0000 35147.1389 -53049.3317 307.9374 -88196.4706 -52870.9281 309.1278 -12611.2831 -507.0032 455974.3361 4.3753 4.5968 SMD 2187000 -17.1302 -5.46804 -16.1924 0 0 -104.089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2187000 -12129.4 -9.35201 396.507 -9.35201 -11414.1 201.64 411.211 216.235 -12646.3 GPRESSURE: 2187000 585.878 31.7877 167.418 78.7813 778.525 74.4978 118.771 171.208 -431.735 PRESSAVG: 2187000 476.329 83.4023 16.3096 83.4023 555.715 15.4729 31.9835 26.6076 -970.76 GPRESSAVG: 2187000 469.368 83.4385 11.0288 84.0521 554.613 11.1804 27.5056 34.3903 -962.768 TIMING: 2187000 CPU: 21282.5, 0.0229257/step Wall: 21282.5, 0.0229257/step, 32.2997 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2187000 6357.7906 12256.0452 5072.0857 256.0038 -113730.1182 1404.5023 3.9988 0.0000 35307.8442 -53071.8476 309.3454 -88379.6918 -52886.1239 309.4394 -12063.2982 310.8895 454629.3520 20.4280 20.4041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2187000 WRITING COORDINATES TO DCD FILE AT STEP 2187000 WRITING COORDINATES TO RESTART FILE AT STEP 2187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2187000 FINISHED WRITING RESTART VELOCITIES SMD 2187100 -16.9545 -5.24465 -16.1848 0 0 -107.057 PRESSURE: 2187100 -12278.4 253.45 151.506 253.45 -11549.4 171.713 163.984 180.985 -12827.2 GPRESSURE: 2187100 511.758 206.239 -63.3998 196.182 799.269 77.9768 105.313 145.16 -598.678 PRESSAVG: 2187100 476.424 136.056 -27.7545 136.056 558.226 173.292 -13.9081 189.242 -1108.77 GPRESSAVG: 2187100 485.725 134.284 -30.9629 141.125 557.919 177.251 -18.0728 193.1 -1111.84 ENERGY: 2187100 6430.4888 12329.6881 5084.6860 268.0800 -113884.1339 1472.4469 2.6554 0.0000 35275.8552 -53020.2335 309.0651 -88296.0887 -52837.4235 310.2174 -12218.3351 237.4497 454088.8212 -24.7080 -22.7307 SMD 2187200 -17.2217 -5.40609 -16.3212 0 0 -60.0315 PRESSURE: 2187200 -11994.1 347.992 106.115 347.992 -12048.8 -302.156 115.206 -300.675 -13248.4 GPRESSURE: 2187200 623.808 221.525 74.8677 270.507 575.762 -100.099 -152.632 -222.633 -803.317 PRESSAVG: 2187200 495.562 224.699 18.131 224.699 474.155 35.4637 28.2672 38.8743 -1015.06 GPRESSAVG: 2187200 487.593 219.495 24.0582 217.954 476.128 28.1991 33.7626 41.7766 -1017.16 ENERGY: 2187200 6413.0525 12327.3479 4978.8728 275.8409 -113782.5773 1399.9054 2.7730 0.0000 35284.9866 -53099.7981 309.1451 -88384.7847 -52909.1858 309.7699 -12430.4480 132.0845 455888.6166 -15.1149 -17.8136 LDB: ============= START OF LOAD BALANCING ============== 21294.7 LDB: ============== END OF LOAD BALANCING =============== 21294.7 SMD 2187300 -17.5097 -5.67668 -16.7243 0 -0 79.6482 PRESSURE: 2187300 -12155.6 72.7085 76.7224 72.7085 -11782.2 39.9443 84.1306 35.8822 -13909.9 GPRESSURE: 2187300 191.84 -127.133 196.202 105.125 548.913 93.4429 47.0413 299.084 -1467.7 PRESSAVG: 2187300 469.409 163.758 96.7188 163.758 636.575 140.714 105.427 138.768 -1063.19 GPRESSAVG: 2187300 466.917 173.622 100.756 166.595 629.313 140.842 101.402 139.374 -1066.36 ENERGY: 2187300 6368.4790 12308.8657 5036.4255 259.0415 -113371.4465 1074.4374 2.2669 0.0000 35239.3235 -53082.6070 308.7450 -88321.9305 -52895.3743 309.7297 -12615.9009 -242.3151 456218.3793 14.2653 9.9565 LDB: ============= START OF LOAD BALANCING ============== 21297 LDB: TIME 21297 LOAD: AVG 1.50496 MAX 1.54235 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22219 LDB: TIME 21297 LOAD: AVG 1.50496 MAX 1.54235 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22219 LDB: ============== END OF LOAD BALANCING =============== 21297 SMD 2187400 -17.4305 -5.78758 -16.4992 0 -0 1.10827 PRESSURE: 2187400 -11421.5 447.302 -209.116 447.302 -11526.4 112.883 -199.493 107.133 -13549.1 GPRESSURE: 2187400 677.267 234.117 -40.6488 332.982 709.76 17.7042 110.936 186.826 -1441.58 PRESSAVG: 2187400 486.176 157.387 36.2256 157.387 641.984 -10.0869 48.5465 -16.9258 -1086.52 GPRESSAVG: 2187400 485.571 149.746 38.2259 160.141 646.578 -1.23996 46.1123 -33.1298 -1093.57 ENERGY: 2187400 6381.3716 12281.5764 5041.5867 266.7422 -113713.8052 1209.2024 1.4958 0.0000 35436.6744 -53095.1558 310.4741 -88531.8302 -52906.2799 309.3983 -12165.6650 -18.1850 455159.7576 13.8798 12.8586 SMD 2187500 -17.4419 -5.56197 -16.0692 0 0 -148.63 PRESSURE: 2187500 -11372 253.766 33.7662 253.766 -11325.6 -49.0155 43.685 -54.0422 -12916.8 GPRESSURE: 2187500 568.929 168.52 295.459 43.7315 742.808 -97.4445 324.332 26.7004 -1130.56 PRESSAVG: 2187500 377.606 96.0617 66.2436 96.0617 691.084 11.0286 73.8761 4.83209 -1160.42 GPRESSAVG: 2187500 379.721 99.6538 63.4482 92.3842 677.222 4.58017 74.9478 10.6911 -1153.4 ENERGY: 2187500 6476.8380 12304.1882 5108.5568 241.8981 -113603.9677 1245.7851 1.8686 0.0000 35111.0718 -53113.7609 307.6214 -88224.8327 -52928.1083 309.2717 -11871.4815 60.3918 456005.0831 -30.5774 -32.1540 SMD 2187600 -17.0587 -5.48762 -15.8648 0 0 -219.98 PRESSURE: 2187600 -11418.2 268.807 339.212 268.807 -11639.2 -327.937 350.522 -329.644 -13975.8 GPRESSURE: 2187600 537.874 212.264 378.57 177.644 572.121 -1.339 273.889 -168.958 -1813.31 PRESSAVG: 2187600 498.784 151.109 90.2607 151.109 617.432 -62.5513 102.595 -65.4658 -1135.42 GPRESSAVG: 2187600 493.901 142.112 87.5351 155.862 629.084 -57.6961 108.764 -68.2434 -1127.31 ENERGY: 2187600 6400.3143 12212.4598 5031.6245 240.7633 -113477.0288 1197.2243 2.6901 0.0000 35378.7738 -53013.1786 309.9668 -88391.9524 -52819.7152 309.7079 -12344.4373 -234.4369 455504.8499 -6.4001 -1.4433 SMD 2187700 -16.8757 -5.09765 -16.5845 0 -0 29.6983 PRESSURE: 2187700 -11217.5 87.8469 653.653 87.8469 -11050.1 -266.585 662.326 -270.448 -13284.3 GPRESSURE: 2187700 831.027 64.9287 344.376 57.972 867.671 -50.3243 373.568 -57.9545 -1300.78 PRESSAVG: 2187700 474.222 136.172 132.028 136.172 559.856 30.4661 140.533 29.377 -1002.37 GPRESSAVG: 2187700 484.897 144.322 127.693 134.177 560.691 30.7294 127.907 30.4543 -1002.9 ENERGY: 2187700 6333.6380 12240.5591 5013.1286 236.4601 -113573.8716 1171.2360 1.5197 0.0000 35568.7298 -53008.6002 311.6311 -88577.3300 -52816.8747 309.7697 -11850.6306 132.6392 455561.2886 10.5684 14.2303 SMD 2187800 -17.2542 -4.97116 -16.6245 0 -0 43.2626 PRESSURE: 2187800 -11641.3 517.447 335.392 517.447 -11740.7 -177.713 360.082 -185.685 -13009.1 GPRESSURE: 2187800 520.68 342.277 61.6434 412.678 733.533 -31.3219 280.542 -93.3713 -837.305 PRESSAVG: 2187800 449.792 142.04 194.023 142.04 645.028 -66.5364 205.852 -72.1336 -1043.41 GPRESSAVG: 2187800 445.508 147.741 207.645 128.953 648.189 -72.8284 209.529 -58.2126 -1047.72 ENERGY: 2187800 6387.1297 12310.5902 5039.8066 249.4108 -113460.6492 1254.4988 1.9219 0.0000 35338.8068 -52878.4844 309.6166 -88217.2912 -52691.1065 309.6338 -12130.3646 138.9692 454755.4396 17.1371 15.3267 SMD 2187900 -17.0175 -5.84979 -16.5251 0 -0 8.38782 PRESSURE: 2187900 -12219.3 249.434 232.036 249.434 -12003.8 -73.4655 238.328 -64.6025 -13235.6 GPRESSURE: 2187900 445.578 46.6303 132.724 118.244 442.343 91.3579 29.3818 -57.3013 -917.885 PRESSAVG: 2187900 503.837 97.2578 107.192 97.2578 519.541 -75.045 114.452 -72.3268 -1123.31 GPRESSAVG: 2187900 508.198 89.7192 99.5109 103.967 523.652 -73.2654 114.642 -79.2639 -1125 ENERGY: 2187900 6483.9810 12414.1556 5015.5064 257.1299 -113537.6445 1286.3785 2.7378 0.0000 35211.8771 -52865.8782 308.5046 -88077.7554 -52684.4319 310.1283 -12486.2481 -9.9879 455090.7974 -33.3105 -31.0505 SMD 2188000 -17.0267 -6.51873 -16.3068 0 0 -67.8144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2188000 -11692.5 406.062 104.348 406.062 -11712.9 282.555 112.889 293.956 -13394.1 GPRESSURE: 2188000 730.65 102.317 188.444 250.406 474.169 151.256 39.963 104.022 -1158.34 PRESSAVG: 2188000 478.807 138.356 48.439 138.356 725.943 133.417 54.5355 145.085 -1154.93 GPRESSAVG: 2188000 475.438 141.162 42.9943 140.567 709.207 135.636 68.5843 138.811 -1151.39 TIMING: 2188000 CPU: 21305.5, 0.0229875/step Wall: 21305.5, 0.0229875/step, 32.3804 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2188000 6409.5322 12327.4348 5099.0975 270.0483 -113419.3161 1253.3208 2.1938 0.0000 35131.3225 -52926.3663 307.7988 -88057.6888 -52741.2394 309.2838 -12266.5094 15.4935 455688.8285 16.6058 11.0847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2188000 WRITING COORDINATES TO DCD FILE AT STEP 2188000 WRITING COORDINATES TO RESTART FILE AT STEP 2188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2188000 FINISHED WRITING RESTART VELOCITIES SMD 2188100 -17.1527 -6.22209 -16.0948 0 0 -141.816 PRESSURE: 2188100 -11905.2 205.982 -176.519 205.982 -12008 373.201 -168.618 384.594 -13186 GPRESSURE: 2188100 344.649 245.286 -215.245 208.312 261.15 49.4702 -187.898 347.501 -1316.38 PRESSAVG: 2188100 518.247 175.208 46.7293 175.208 642.32 80.8291 53.1424 89.1386 -1126.85 GPRESSAVG: 2188100 517.075 188.655 56.7367 171.828 645.135 72.3992 48.7108 98.8869 -1133.26 ENERGY: 2188100 6473.0986 12262.9449 5018.9715 255.4124 -113481.7968 1183.2830 1.9289 0.0000 35432.1143 -52854.0432 310.4341 -88286.1576 -52671.9093 310.2808 -12366.3961 -236.8592 455659.3356 11.2400 9.6486 SMD 2188200 -17.0049 -5.5802 -16.3096 0 0 -67.5454 PRESSURE: 2188200 -11571 474.983 141.064 474.983 -11409.6 211.752 150.213 225.902 -12677.5 GPRESSURE: 2188200 867.563 309.593 -77.0613 250.886 550.24 157.134 -125.817 23.1102 -862.173 PRESSAVG: 2188200 496.934 126.571 22.781 126.571 551.797 3.26 29.3151 16.6595 -1020.18 GPRESSAVG: 2188200 505.353 107.348 21.9583 131.761 551.968 19.0227 20.6814 1.90435 -1012.51 ENERGY: 2188200 6381.2534 12525.1878 4947.6639 243.7562 -113243.0420 1147.6349 2.1791 0.0000 35262.7879 -52732.5789 308.9506 -87995.3668 -52551.7293 310.5530 -11886.0001 185.2102 455665.8565 9.5176 14.9372 SMD 2188300 -16.7686 -5.11589 -16.2839 0 0 -76.7937 PRESSURE: 2188300 -11457.5 80.7842 417.263 80.7842 -11325.7 62.7759 426.873 71.6589 -13065.4 GPRESSURE: 2188300 693.793 72.3736 72.9725 124.95 897.673 35.6864 159.254 70.0255 -979.933 PRESSAVG: 2188300 527.02 117.01 110.605 117.01 535.56 74.665 118.941 85.9689 -1029.11 GPRESSAVG: 2188300 523.259 120.161 99.8731 131.034 543.207 67.3837 120.648 94.024 -1029.54 ENERGY: 2188300 6381.7822 12304.7136 5004.4296 255.9673 -113187.9737 1290.0772 2.1108 0.0000 35273.6788 -52675.2143 309.0460 -87948.8931 -52488.4906 310.3386 -11949.5473 203.8442 456248.2486 11.1569 12.3080 SMD 2188400 -16.936 -4.84392 -16.7639 0 -0 89.5885 PRESSURE: 2188400 -11892.8 356.823 220.413 356.823 -11713.1 6.71489 229.104 11.2958 -13406.5 GPRESSURE: 2188400 480.557 312.544 113.266 271.605 386.399 -121.289 139.438 -66.3678 -1444.97 PRESSAVG: 2188400 457.849 121.919 23.9118 121.919 486.056 47.4836 34.2172 53.9281 -974.152 GPRESSAVG: 2188400 456.731 127.038 38.4854 102.938 479.681 45.1328 31.049 57.7707 -977.084 ENERGY: 2188400 6542.6070 12444.5388 5035.9347 238.4254 -113220.9945 1041.6348 2.3361 0.0000 35251.6042 -52663.9135 308.8526 -87915.5176 -52484.3809 310.0223 -12337.4667 -192.6721 457053.3212 -10.0822 -13.5573 SMD 2188500 -16.8101 -4.75039 -17.0761 0 -0 197.698 PRESSURE: 2188500 -12254.2 395.969 151.368 395.969 -12322.5 147.038 157.842 159.929 -13332 GPRESSURE: 2188500 197.237 102.4 36.7591 162.063 266.149 215.837 -11.3526 194.124 -1030.38 PRESSAVG: 2188500 556.143 209.585 127.861 209.585 539.148 61.3081 151.466 61.5005 -1069.75 GPRESSAVG: 2188500 565.029 204.955 113.378 211.212 541.117 62.0114 156.022 63.9814 -1067.96 ENERGY: 2188500 6509.5517 12437.0081 5020.2451 242.1677 -113479.4851 1242.1892 1.8215 0.0000 35367.8130 -52658.6888 309.8708 -88026.5018 -52464.5945 309.6402 -12636.2451 -188.9986 457393.8034 8.5130 12.7285 SMD 2188600 -15.7695 -5.19171 -16.966 0 -0 159.105 PRESSURE: 2188600 -11543.2 421.77 574.05 421.77 -11278.5 222.975 580.288 227.882 -13007.4 GPRESSURE: 2188600 695.406 200.717 263.76 277.436 639.82 240.603 260.916 192.241 -1025.52 PRESSAVG: 2188600 550.693 99.414 52.731 99.414 572.65 -8.72545 58.1645 -2.78968 -1021.93 GPRESSAVG: 2188600 538.826 104.405 59.9501 103.218 571.727 -7.31405 61.5743 -9.63086 -1023.69 ENERGY: 2188600 6388.9152 12354.9918 4945.5745 255.3993 -113181.5206 1200.9285 1.4105 0.0000 35409.8788 -52624.4221 310.2393 -88034.3008 -52438.6885 310.0046 -11943.0321 103.2351 458376.1615 33.8039 28.9534 SMD 2188700 -15.8094 -5.12126 -16.6805 0 -0 59.5865 PRESSURE: 2188700 -11121.8 200.529 5.8521 200.529 -11320.7 -173.699 18.1952 -168.793 -13117 GPRESSURE: 2188700 1039.74 -63.4989 -4.69602 -23.7093 821.654 41.6369 5.04835 146.366 -997.202 PRESSAVG: 2188700 556.558 105.124 80.8442 105.124 476.513 20.5468 89.5996 26.3074 -1089.39 GPRESSAVG: 2188700 555.711 97.3864 81.2444 104.18 476.296 23.0208 89.2059 28.7894 -1085.32 ENERGY: 2188700 6464.2196 12398.8752 5051.1393 269.2599 -113565.9520 1518.7637 3.4518 0.0000 35245.9934 -52614.2492 308.8035 -87860.2426 -52433.4107 310.2787 -11853.1676 288.0644 457020.6247 -18.7747 -17.7725 SMD 2188800 -16.2276 -4.55288 -16.5592 0 -0 17.0821 PRESSURE: 2188800 -11329.8 392.478 126.29 392.478 -11378.6 -242.684 142.849 -244.202 -12717.4 GPRESSURE: 2188800 709.107 321.71 38.932 51.4842 745.546 -109.758 100.735 6.2959 -691.372 PRESSAVG: 2188800 460.794 135.3 42.568 135.3 600.128 -101.179 56.1689 -98.0487 -1000.14 GPRESSAVG: 2188800 456.901 142.579 43.9306 133.807 598.028 -97.1963 54.6131 -96.5285 -996.352 ENERGY: 2188800 6414.0329 12301.0692 5062.2552 228.7688 -113226.6628 1152.0785 3.8527 0.0000 35380.0342 -52684.5712 309.9779 -88064.6054 -52495.3658 310.6001 -11808.5827 254.4269 457261.2285 20.2611 19.5258 SMD 2188900 -16.555 -4.47973 -16.2936 0 0 -75.5182 PRESSURE: 2188900 -11776.9 287.645 18.1053 287.645 -11833.9 144.005 32.4477 149.994 -12914.7 GPRESSURE: 2188900 69.4599 259.176 -97.713 119.775 294.749 221.543 26.9759 242.144 -963.001 PRESSAVG: 2188900 423.142 66.5185 176.029 66.5185 611.044 -29.0241 191.785 -30.719 -1030.22 GPRESSAVG: 2188900 428.396 66.5204 169.077 66.4805 605.582 -40.7751 195.095 -30.366 -1031.8 ENERGY: 2188900 6443.5767 12269.9959 5035.4720 250.7803 -113528.2623 1352.9207 2.7189 0.0000 35360.0772 -52812.7206 309.8030 -88172.7979 -52620.1110 310.2180 -12175.1713 -199.5974 456178.4252 1.3229 0.7257 SMD 2189000 -16.9857 -4.65562 -16.651 0 -0 48.3042 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2189000 -11873.7 368.523 354.461 368.523 -11280.7 16.8666 375.468 4.50238 -13143.3 GPRESSURE: 2189000 252.018 215.177 178.261 223.587 539.675 128.559 122.16 38.7971 -1065.94 PRESSAVG: 2189000 530.355 126.255 147.607 126.255 533.06 86.4205 159.801 86.5734 -1034.38 GPRESSAVG: 2189000 535.339 119.536 148.807 130.277 539.085 91.2777 154.828 77.3765 -1043.78 TIMING: 2189000 CPU: 21328.4, 0.022946/step Wall: 21328.4, 0.022946/step, 32.3156 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2189000 6391.2116 12394.9072 5035.3617 254.4069 -113244.8853 1182.2060 1.6029 0.0000 35179.2934 -52805.8956 308.2191 -87985.1890 -52619.6226 309.6289 -12099.2186 -91.4151 457228.5204 9.6789 10.2158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2189000 WRITING COORDINATES TO DCD FILE AT STEP 2189000 WRITING COORDINATES TO RESTART FILE AT STEP 2189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2189000 FINISHED WRITING RESTART VELOCITIES SMD 2189100 -16.9018 -5.01755 -16.5654 0 -0 18.218 PRESSURE: 2189100 -11989.7 -57.0245 446.577 -57.0245 -11748 69.2978 461.797 66.684 -13754.4 GPRESSURE: 2189100 375.393 -95.911 156.075 -31.7692 417.734 52.288 353.526 2.27059 -1465.39 PRESSAVG: 2189100 504.819 44.3937 81.2468 44.3937 648.004 -55.9798 101.296 -64.2297 -1170.58 GPRESSAVG: 2189100 514.199 45.8801 80.9696 47.0726 651.4 -52.9224 103.28 -51.933 -1166.42 ENERGY: 2189100 6479.8826 12310.7375 5044.7088 244.4729 -113368.9922 1238.2060 1.9010 0.0000 35346.6899 -52702.3933 309.6857 -88049.0833 -52511.5009 310.5768 -12497.3666 -224.0890 457028.1160 -5.9195 -0.2733 SMD 2189200 -16.3997 -5.23747 -16.6598 0 -0 50.6468 PRESSURE: 2189200 -12110.2 273.63 205.226 273.63 -11969.6 77.4653 216.138 82.3501 -13424.6 GPRESSURE: 2189200 381.898 22.9596 83.5586 225.727 594.824 -78.5766 104.346 -171.509 -1455.6 PRESSAVG: 2189200 614.898 59.3569 141.979 59.3569 498.632 59.4586 154.597 60.3559 -1110.91 GPRESSAVG: 2189200 604.978 70.7635 137.602 46.7478 498.048 60.2855 161.818 48.7317 -1110.5 ENERGY: 2189200 6415.3771 12369.1860 4943.5268 252.5882 -113408.8708 1222.7954 2.3799 0.0000 35472.3427 -52730.6746 310.7866 -88203.0173 -52543.4732 310.4750 -12501.4806 -159.6261 457186.0578 0.8747 -2.4905 SMD 2189300 -16.2388 -5.1265 -16.5196 0 -0 1.58426 PRESSURE: 2189300 -11633.8 185.157 181.986 185.157 -11480.9 97.1138 193.481 98.8236 -13103.6 GPRESSURE: 2189300 916.176 49.4685 99.1128 37.1287 993.68 76.2898 125.463 278.271 -1020.96 PRESSAVG: 2189300 490.136 48.7054 192.262 48.7054 591.1 17.2005 202.834 21.1248 -1104.99 GPRESSAVG: 2189300 485.549 41.4146 201.977 61.9678 597.338 2.1862 203.176 28.8266 -1112.72 ENERGY: 2189300 6351.5180 12267.0529 5095.6273 247.5612 -113412.7908 1314.5552 2.0691 0.0000 35407.6113 -52726.7960 310.2195 -88134.4073 -52546.5068 310.1218 -12072.7757 296.2991 457626.9311 -7.9189 -9.9431 SMD 2189400 -16.4633 -5.01127 -16.7836 0 -0 92.9633 PRESSURE: 2189400 -11496.6 312.936 558.99 312.936 -11525.6 122.949 572.296 119.75 -13408.6 GPRESSURE: 2189400 756.97 234.851 358.648 127.053 516.861 51.6004 303.618 -0.783458 -1342.24 PRESSAVG: 2189400 523.542 11.2927 152.633 11.2927 548.14 -49.5435 165.907 -50.2778 -1063.98 GPRESSAVG: 2189400 514.436 16.8569 147.271 2.34773 551.163 -41.6701 164.782 -49.8493 -1064.91 ENERGY: 2189400 6394.2380 12240.7185 5037.6428 258.0471 -113200.5098 1107.1813 2.4649 0.0000 35468.1086 -52692.1086 310.7495 -88160.2172 -52503.9327 310.2859 -12143.6238 -22.8041 456616.3368 2.5676 0.2304 SMD 2189500 -16.7764 -5.22035 -16.959 0 -0 153.553 PRESSURE: 2189500 -11775.3 23.2642 204.92 23.2642 -11574.9 -184.622 225.647 -190.495 -12968.1 GPRESSURE: 2189500 330.718 47.9633 126.719 59.358 481.487 -62.076 117.516 -132.3 -1253.13 PRESSAVG: 2189500 437.103 32.6233 159.038 32.6233 605.233 -15.1906 176.862 -21.3088 -1049.07 GPRESSAVG: 2189500 444.222 27.8577 165.223 36.4507 594.321 -15.6431 169.674 -22.42 -1054.83 ENERGY: 2189500 6456.6496 12312.3714 5005.6717 238.5566 -113148.8106 1163.3785 5.6355 0.0000 35391.0950 -52575.4522 310.0748 -87966.5472 -52392.4391 310.9340 -12106.0652 -146.9735 455785.1839 -2.2432 -5.4289 SMD 2189600 -16.5895 -5.59038 -17.044 0 -0 182.74 PRESSURE: 2189600 -10618.7 143.459 322.684 143.459 -10911.2 79.5663 344.083 71.9269 -12885.7 GPRESSURE: 2189600 1143.4 -129.67 179.495 64.4184 1286.09 63.1138 156.533 -103.113 -822.101 PRESSAVG: 2189600 615.001 -23.1323 151.319 -23.1323 714.911 25.2457 171.352 16.475 -1245.98 GPRESSAVG: 2189600 609.713 -29.5601 147.972 -33.1748 720.28 31.0624 171.306 20.2011 -1227.96 ENERGY: 2189600 6435.4787 12382.3158 5029.4298 230.5188 -113355.1341 1354.5196 5.5267 0.0000 35357.3503 -52559.9943 309.7791 -87917.3446 -52370.6880 311.2892 -11471.8955 535.7966 455765.6359 27.9760 34.0114 SMD 2189700 -16.2653 -5.61846 -16.7284 0 -0 72.7358 PRESSURE: 2189700 -11735.2 382.118 144.985 382.118 -11915.8 62.7195 157.796 60.8173 -13129.6 GPRESSURE: 2189700 330.165 292.203 -78.3135 196.703 139.606 69.913 45.4773 -128.857 -1223.13 PRESSAVG: 2189700 487.184 19.2684 37.6018 19.2684 632.263 50.8972 53.295 41.4733 -1141.02 GPRESSAVG: 2189700 493.832 18.0536 38.5167 33.1649 635.154 51.7033 52.9081 44.8052 -1133.7 ENERGY: 2189700 6349.2711 12291.0545 5015.7163 249.8984 -113014.8971 984.5238 2.0149 0.0000 35578.3861 -52544.0320 311.7157 -88122.4181 -52357.2011 310.2973 -12260.1881 -251.1182 456366.6767 -7.1925 -1.5700 SMD 2189800 -16.1121 -5.21477 -16.5305 0 -0 3.65101 PRESSURE: 2189800 -11691.4 -215.996 388.033 -215.996 -12066.8 208.924 399.698 213.395 -13221 GPRESSURE: 2189800 444.036 -44.2969 263.577 -35.5036 422.05 72.7491 336.893 76.0184 -1045.12 PRESSAVG: 2189800 562.684 48.0197 -23.3851 48.0197 519.131 -18.5216 -11.1924 -14.5419 -1094.54 GPRESSAVG: 2189800 563.191 53.1147 -20.0106 50.956 520.723 -21.8513 -7.4774 -21.1286 -1110.66 ENERGY: 2189800 6467.0208 12359.2204 4998.0333 234.9047 -113594.2459 1354.1331 1.4447 0.0000 35716.9947 -52462.4943 312.9301 -88179.4890 -52275.7052 311.3708 -12326.3707 -59.6767 455716.0809 -4.2416 -8.9157 SMD 2189900 -16.322 -4.72244 -16.6156 0 -0 32.8717 PRESSURE: 2189900 -11543.3 -121.266 223.453 -121.266 -12566.8 -338.28 231.548 -337.939 -13479.8 GPRESSURE: 2189900 634.904 47.0926 207.766 -192.359 354.898 -208.93 -50.666 -152.012 -1144.12 PRESSAVG: 2189900 551.938 13.3168 58.6175 13.3168 562.066 -4.20144 64.511 0.430203 -1114.64 GPRESSAVG: 2189900 557.217 13.7646 54.0545 3.19614 554.313 2.858 60.9221 1.02019 -1110.15 ENERGY: 2189900 6390.9840 12408.7839 5052.1621 245.3270 -113158.1202 1133.4980 1.1813 0.0000 35447.0063 -52479.1776 310.5646 -87926.1839 -52283.7405 311.4297 -12529.9869 -51.4383 456898.0662 -0.2105 0.4611 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2190000 -16.4498 -4.75848 -16.6483 0 -0 43.8923 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2190000 -12020.7 -49.1599 -322.248 -49.1599 -11929.8 3.10098 -308.451 10.6979 -13492.5 GPRESSURE: 2190000 200.031 -138.185 -168.957 18.6684 831.003 -55.209 -236.267 55.025 -1357 PRESSAVG: 2190000 492.762 8.31927 84.7177 8.31927 449.574 -73.247 96.7707 -70.7753 -948.541 GPRESSAVG: 2190000 481.662 16.5222 89.1793 15.9804 452.145 -71.3869 93.0607 -78.1176 -956.634 TIMING: 2190000 CPU: 21351.3, 0.0229062/step Wall: 21351.3, 0.0229062/step, 32.2532 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190000 6543.0825 12322.6178 5049.4319 250.3891 -113344.6195 1185.4450 3.6284 0.0000 35526.6352 -52463.3895 311.2623 -87990.0247 -52277.0136 310.5686 -12481.0205 -108.6542 456408.1704 -2.0683 -7.6093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2190000 WRITING COORDINATES TO DCD FILE AT STEP 2190000 WRITING COORDINATES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART VELOCITIES SMD 2190100 -16.5696 -4.94275 -17.3338 0 -0 281.67 PRESSURE: 2190100 -11256.1 -3.45281 218.246 -3.45281 -12360.4 389.991 229.549 396.011 -12949.3 GPRESSURE: 2190100 751.497 161.311 150.558 -47.6771 142.539 204.68 211.741 288.038 -1032.48 PRESSAVG: 2190100 609.686 91.5679 43.0358 91.5679 498.54 80.033 55.986 87.5678 -1035.56 GPRESSAVG: 2190100 604.829 82.3253 45.398 92.6562 499.878 62.8293 57.2443 87.8482 -1043.89 ENERGY: 2190100 6373.7311 12273.9579 5079.2700 258.0917 -113225.1803 1139.1698 4.5555 0.0000 35519.8669 -52576.5375 311.2030 -88096.4044 -52386.5486 311.4634 -12188.6257 -46.1484 457387.0675 24.2206 20.2721 SMD 2190200 -17.0349 -5.06016 -17.3635 0 -0 291.632 PRESSURE: 2190200 -11225 -8.21711 94.4242 -8.21711 -11368.2 377.699 100.709 387.958 -12508.9 GPRESSURE: 2190200 706.137 115.606 74.6735 -83.1537 840.867 294.489 226.023 321.672 -545.761 PRESSAVG: 2190200 452.182 127.494 42.4014 127.494 513.858 107.909 53.8898 115.566 -1059.58 GPRESSAVG: 2190200 456.354 128.952 38.5561 115.928 516.136 111.744 55.8988 118.288 -1047.83 ENERGY: 2190200 6427.9323 12391.0732 5043.5238 245.4616 -113713.3001 1538.8768 5.2981 0.0000 35406.0702 -52655.0641 310.2060 -88061.1343 -52472.0328 311.2426 -11700.6962 333.7477 456074.4088 -31.1785 -25.1133 SMD 2190300 -17.1285 -5.18578 -17.1523 0 -0 217.933 PRESSURE: 2190300 -11006.9 -180.294 -469.302 -180.294 -11597.9 264.632 -462.627 270.362 -12033.4 GPRESSURE: 2190300 714.811 -89.9714 -339.061 59.6596 686.294 118.232 -201.703 -18.071 -403.065 PRESSAVG: 2190300 592.657 55.0223 15.8469 55.0223 510.663 40.1082 22.3508 50.0111 -1011.66 GPRESSAVG: 2190300 596.015 54.8802 9.37429 67.8609 495.614 45.5752 29.5017 46.1847 -1002.11 ENERGY: 2190300 6418.0824 12269.6738 5028.1794 260.0648 -113319.5681 1173.7472 3.7826 0.0000 35412.4640 -52753.5737 310.2620 -88166.0377 -52565.4886 310.5576 -11546.0491 332.6802 456145.3334 30.5547 29.8397 SMD 2190400 -17.1621 -5.11884 -16.8752 0 -0 121.32 PRESSURE: 2190400 -11305.2 559.513 -213.865 559.513 -12183.7 -122.781 -209.033 -134.147 -12997.8 GPRESSURE: 2190400 248.049 476.285 -181.391 511.663 49.157 -43.2319 24.3528 -270.341 -1322.66 PRESSAVG: 2190400 628.908 82.9614 -30.7787 82.9614 428.205 -54.4084 -23.6847 -56.4365 -951.591 GPRESSAVG: 2190400 634.445 87.2452 -24.6349 80.4393 444.006 -49.3988 -26.1239 -58.3069 -966.713 ENERGY: 2190400 6425.2687 12326.0664 5066.2416 251.8926 -113181.8687 1076.6335 1.9023 0.0000 35273.3831 -52760.4806 309.0434 -88033.8637 -52570.3830 309.9205 -12162.2620 -341.8181 456888.9313 35.1739 37.2463 SMD 2190500 -16.8849 -5.1795 -16.716 0 -0 65.6415 PRESSURE: 2190500 -10963.4 5.45591 -185.727 5.45591 -11879.1 -228.587 -176.771 -245.345 -13339.1 GPRESSURE: 2190500 722.869 130.045 -36.625 157.65 639.367 -170.437 -39.7689 -112.089 -1251.11 PRESSAVG: 2190500 690.142 128.736 -55.8536 128.736 382.201 -114.772 -49.7156 -130.926 -1070.52 GPRESSAVG: 2190500 698.231 140.635 -51.1967 122.2 377.388 -116.483 -46.274 -127.093 -1059.74 ENERGY: 2190500 6418.6634 12214.3918 5022.9981 256.1592 -113550.9044 1337.7194 2.5657 0.0000 35480.6458 -52817.7609 310.8594 -88298.4067 -52626.8732 310.0277 -12060.5327 37.0409 456389.2672 0.6059 5.2937 SMD 2190600 -16.5411 -5.22361 -16.6229 0 -0 32.9647 PRESSURE: 2190600 -11602.5 -252.045 107.028 -252.045 -12115.2 -477.489 112.035 -488.759 -12929.8 GPRESSURE: 2190600 661.118 -35.4515 140.029 -152.828 454.076 -266.462 118.477 -334.423 -1101.31 PRESSAVG: 2190600 568.94 94.4961 -28.3644 94.4961 472.955 -78.8168 -21.1973 -94.6573 -1009.1 GPRESSAVG: 2190600 568.796 79.8099 -34.4968 107.748 481.086 -79.5845 -24.0165 -86.0273 -1021.47 ENERGY: 2190600 6417.1722 12216.8606 5089.2470 228.9086 -113438.0300 1324.9267 1.3095 0.0000 35304.6070 -52854.9985 309.3170 -88159.6055 -52671.6138 309.9303 -12215.8484 4.6282 456923.0459 10.9314 9.4701 SMD 2190700 -16.5424 -5.41749 -16.8365 0 -0 106.827 PRESSURE: 2190700 -11793.3 152.568 -179.926 152.568 -11943.5 -54.3228 -176.382 -67.9531 -13655.6 GPRESSURE: 2190700 782.668 357.389 -203.153 222.859 496.592 -111.23 -106.026 -133.159 -1511.78 PRESSAVG: 2190700 574.059 102.219 -74.0539 102.219 520.609 -45.378 -70.3568 -58.4172 -991.117 GPRESSAVG: 2190700 571.51 99.487 -76.2932 78.9856 511.492 -48.4356 -61.4112 -63.197 -985.924 ENERGY: 2190700 6445.7587 12308.3902 5039.9143 235.4690 -113533.7670 1267.3907 1.5493 0.0000 35368.9580 -52866.3367 309.8808 -88235.2948 -52688.0027 310.2500 -12464.1100 -77.5055 456574.9876 34.5169 32.3593 SMD 2190800 -16.9009 -5.4945 -16.6688 0 -0 48.2123 PRESSURE: 2190800 -11338.7 -37.5269 -71.0589 -37.5269 -11252.7 158.633 -69.3671 152.298 -12764.8 GPRESSURE: 2190800 1009.97 4.56224 -66.9221 66.7737 1047.98 156.142 -166.478 -3.25645 -850.616 PRESSAVG: 2190800 521.263 145.853 -89.4125 145.853 507.875 -46.2418 -82.4468 -57.4959 -1104.58 GPRESSAVG: 2190800 522.111 145.386 -89.4851 159.379 503.555 -40.1876 -89.3882 -66.7998 -1103.04 ENERGY: 2190800 6366.4393 12298.0486 5037.0504 262.5108 -113265.7198 1197.6101 2.5941 0.0000 35181.0273 -52920.4392 308.2343 -88101.4665 -52739.4870 309.2058 -11785.3978 402.4460 455497.5982 -25.1469 -25.7913 SMD 2190900 -16.9911 -5.54815 -16.6827 0 -0 52.7113 PRESSURE: 2190900 -11546.8 -13.6557 261.661 -13.6557 -11632.1 -18.6545 262.841 -22.5832 -13111.2 GPRESSURE: 2190900 703.928 182.068 91.7024 10.7742 612.855 -17.9169 112.672 64.4262 -909.416 PRESSAVG: 2190900 465.837 149.614 -0.925996 149.614 523.828 -41.0445 0.287352 -45.5097 -1090.55 GPRESSAVG: 2190900 461.519 157.044 4.25614 140.848 527.318 -45.4933 3.48965 -25.703 -1083.1 ENERGY: 2190900 6437.7242 12212.6075 5038.3416 241.5481 -113010.7145 923.2839 2.3092 0.0000 35340.3357 -52814.5644 309.6300 -88154.9001 -52627.0850 309.2398 -12096.7096 135.7891 455307.9832 -33.6296 -31.4196 SMD 2191000 -16.8998 -5.6949 -16.6621 0 -0 45.1964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2191000 -11898.3 475.968 124.592 475.968 -11686.5 120.846 119.016 120.812 -13165.3 GPRESSURE: 2191000 296.122 179.787 77.9021 245.083 296.725 131.687 164.401 44.1118 -1122.91 PRESSAVG: 2191000 518.513 121.83 -18.8397 121.83 522.042 -74.1286 -19.9262 -74.3362 -1017.26 GPRESSAVG: 2191000 523.708 115.49 -22.7527 125.987 523.172 -77.8132 -20.0769 -80.2831 -1021.59 TIMING: 2191000 CPU: 21374.3, 0.0229981/step Wall: 21374.3, 0.0229981/step, 32.3763 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2191000 6376.3283 12288.8433 5076.6532 244.3861 -113397.8790 1193.3696 3.8384 0.0000 35389.0917 -52825.3685 310.0572 -88214.4602 -52632.5464 310.2413 -12250.0640 -176.6876 455168.1314 7.7642 8.4312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2191000 WRITING COORDINATES TO DCD FILE AT STEP 2191000 WRITING COORDINATES TO RESTART FILE AT STEP 2191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2191000 FINISHED WRITING RESTART VELOCITIES SMD 2191100 -17.377 -5.40372 -16.6065 0 -0 25.5461 PRESSURE: 2191100 -11833.5 350.914 17.3407 350.914 -11208.5 -348.503 25.3019 -360.249 -12984.2 GPRESSURE: 2191100 234.131 97.4811 174.369 22.4356 810.439 -246.811 180.943 -152.617 -1194.57 PRESSAVG: 2191100 443.257 146.326 -16.2034 146.326 550.167 -91.0173 -17.3181 -96.9665 -978.909 GPRESSAVG: 2191100 439.052 147.903 -24.9903 136.934 547.709 -86.8094 -13.816 -91.42 -982.588 ENERGY: 2191100 6445.7719 12278.6139 5026.9183 232.3495 -113177.2621 1165.7247 2.1859 0.0000 35271.3313 -52754.3665 309.0255 -88025.6978 -52569.4725 310.2664 -12008.7415 -49.9993 456873.9664 4.8382 1.3909 SMD 2191200 -17.3944 -5.77733 -16.6473 0 -0 39.3686 PRESSURE: 2191200 -11820.4 249.353 -227.64 249.353 -11526.8 -9.90953 -230.292 -12.9776 -13377.3 GPRESSURE: 2191200 729.295 206.18 47.8978 342.165 752.68 89.8163 49.0747 159.429 -1099.75 PRESSAVG: 2191200 527.211 139.038 -4.96697 139.038 623.657 -38.8069 -6.56618 -42.9448 -1111.09 GPRESSAVG: 2191200 527.113 134.7 -3.33841 151.587 634.908 -34.7459 -10.5485 -47.0762 -1113.76 ENERGY: 2191200 6432.8907 12213.3764 5064.1423 242.0730 -113763.1899 1622.8434 2.1332 0.0000 35364.4876 -52821.2433 309.8416 -88185.7309 -52629.0249 309.9935 -12241.5177 127.4079 456595.3743 13.2581 16.0883 LDB: ============= START OF LOAD BALANCING ============== 21386.5 LDB: ============== END OF LOAD BALANCING =============== 21386.5 SMD 2191300 -17.3148 -5.50922 -16.4325 0 0 -35.6249 PRESSURE: 2191300 -11902.2 345.507 61.9652 345.507 -11961.8 265.552 70.9286 258.829 -13351.9 GPRESSURE: 2191300 645.554 337.142 47.6468 395.989 442.45 200.189 122.18 90.1165 -1019.58 PRESSAVG: 2191300 563.792 81.1713 -40.0397 81.1713 546.076 -10.4691 -37.3039 -15.6249 -1162.45 GPRESSAVG: 2191300 567.482 84.3005 -28.0131 83.3523 534.48 -16.1414 -39.9511 -23.2347 -1152.5 ENERGY: 2191300 6318.0748 12283.8619 5028.6177 233.5050 -113298.3474 1228.1156 2.6128 0.0000 35363.8035 -52839.7561 309.8357 -88203.5596 -52653.5523 309.5651 -12405.3109 22.8082 456781.8896 -17.5276 -16.8451 LDB: ============= START OF LOAD BALANCING ============== 21388.8 LDB: TIME 21388.8 LOAD: AVG 1.50738 MAX 1.54377 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22562 LDB: TIME 21388.8 LOAD: AVG 1.50738 MAX 1.54377 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22562 LDB: ============== END OF LOAD BALANCING =============== 21388.8 SMD 2191400 -17.0756 -5.40894 -16.4116 0 0 -43.2082 PRESSURE: 2191400 -11885.7 140.552 -180.182 140.552 -11769.2 134.587 -172.494 128.56 -13250.8 GPRESSURE: 2191400 681.187 96.3857 -53.2744 167.178 740.609 81.0763 -24.9671 236.172 -1029.44 PRESSAVG: 2191400 523.718 87.3533 -155.294 87.3533 674.44 43.6244 -145.715 38.8154 -1060.62 GPRESSAVG: 2191400 518.949 86.6639 -158.111 87.3376 666.964 43.7403 -141.848 44.7812 -1069.22 ENERGY: 2191400 6422.3154 12173.0340 5034.6459 217.7382 -113268.8189 1198.7173 1.7712 0.0000 35287.1016 -52933.4953 309.1636 -88220.5969 -52747.0029 309.6122 -12301.9363 130.7864 457118.8716 45.8461 38.8992 SMD 2191500 -16.8975 -5.53153 -16.3695 0 0 -58.1889 PRESSURE: 2191500 -11543 -85.0489 -64.8909 -85.0489 -11539.7 -40.8768 -58.0781 -52.0356 -13570.4 GPRESSURE: 2191500 656.169 35.0106 27.4946 -37.2663 448.87 114.71 -110 -85.2329 -1361.74 PRESSAVG: 2191500 503.439 77.2701 -55.1088 77.2701 616.092 111.637 -47.7859 100.821 -1232.43 GPRESSAVG: 2191500 501.741 83.832 -59.0632 71.8192 614.97 118.67 -62.6033 97.9719 -1224.85 ENERGY: 2191500 6418.1568 12189.3657 5005.1330 253.1210 -113197.7004 1144.3283 0.7851 0.0000 35236.4112 -52950.3992 308.7195 -88186.8104 -52763.1783 309.4657 -12217.7018 -85.5663 457446.8087 -37.6319 -36.0467 SMD 2191600 -16.9537 -5.65583 -16.6978 0 -0 55.5138 PRESSURE: 2191600 -12086.2 -1.84917 -289.725 -1.84917 -11839.3 -23.8012 -282.972 -35.3379 -13266 GPRESSURE: 2191600 107.515 -21.7686 3.91862 30.8642 283.427 -180.032 -13.3697 -150.492 -1443.26 PRESSAVG: 2191600 594.127 98.2727 -98.7655 98.2727 639.499 28.8856 -92.7184 17.2942 -1137.69 GPRESSAVG: 2191600 592.518 99.5117 -88.1757 85.953 656.232 25.2601 -86.6295 9.82622 -1144.85 ENERGY: 2191600 6461.9083 12210.1544 5053.3149 260.0311 -113301.9122 1034.0338 1.2803 0.0000 35346.8714 -52934.3179 309.6873 -88281.1893 -52748.9944 309.4332 -12397.1793 -350.7732 455754.1769 31.9778 34.6330 SMD 2191700 -17.2991 -5.10453 -16.4997 0 0 -13.6553 PRESSURE: 2191700 -11847.5 -269.647 -73.4844 -269.647 -11768 -178.39 -51.0993 -189.991 -13385.6 GPRESSURE: 2191700 180.534 -192.574 -19.1507 -35.2084 508.356 47.5584 -207.717 11.0114 -1215.1 PRESSAVG: 2191700 433.939 24.9621 -72.8772 24.9621 635.387 -64.2095 -66.5369 -73.6457 -1089.68 GPRESSAVG: 2191700 433.594 17.0122 -79.525 41.7751 629.941 -60.0339 -71.0888 -62.906 -1089.07 ENERGY: 2191700 6388.4592 12364.2591 5070.1348 253.4220 -113517.0160 1324.8759 2.2466 0.0000 35158.5960 -52955.0224 308.0378 -88113.6183 -52772.7289 309.3926 -12333.7129 -175.4023 454932.6884 -6.7842 -8.5129 SMD 2191800 -16.9273 -5.21536 -16.5971 0 -0 19.8201 PRESSURE: 2191800 -11008 16.89 -51.9742 16.89 -11543.9 -25.176 -41.1082 -15.8937 -13151.7 GPRESSURE: 2191800 926.284 124.133 71.7025 158.883 917.038 185.372 -43.7689 74.0055 -972.424 PRESSAVG: 2191800 647.79 40.904 -54.0983 40.904 528.411 30.7893 -38.3053 32.3879 -1228.41 GPRESSAVG: 2191800 642.869 39.9946 -53.715 46.0169 535.172 25.9972 -35.8502 31.8811 -1224.97 ENERGY: 2191800 6372.2091 12351.3067 5005.1818 244.6991 -113496.9899 1315.4916 3.2140 0.0000 35158.5843 -53046.3033 308.0376 -88204.8876 -52859.7985 309.7306 -11901.1911 290.2996 454793.5531 -17.4029 -15.6433 SMD 2191900 -16.9476 -5.59002 -16.6616 0 -0 41.8894 PRESSURE: 2191900 -11338.9 -214.105 -103.957 -214.105 -11788.2 -385.778 -95.7457 -402.908 -13912 GPRESSURE: 2191900 795.051 -14.2581 -219.836 -26.8033 578.934 -268.894 -22.266 -298.795 -1610.06 PRESSAVG: 2191900 652.161 -40.1643 -130.225 -40.1643 610.36 -23.4193 -118.143 -24.4861 -1233.21 GPRESSAVG: 2191900 663.038 -35.3772 -125.499 -39.8771 601.601 -23.0711 -111.118 -25.0268 -1226.71 ENERGY: 2191900 6435.1060 12236.6385 5093.0225 229.9260 -113400.3352 1164.3296 2.0229 0.0000 35256.7919 -52982.4978 308.8981 -88239.2897 -52806.2539 310.1071 -12346.3975 -78.6925 454425.0341 9.7694 12.6437 SMD 2192000 -17.1906 -5.70113 -16.7936 0 -0 87.4113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2192000 WRITING COORDINATES TO RESTART FILE AT STEP 2192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2192000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2192000 -11703 -461.772 -476.579 -461.772 -11798.3 86.4194 -466.347 75.0196 -13931.5 GPRESSURE: 2192000 834.538 -223.178 -326.665 -432.512 763.926 -39.4652 -382.171 47.4479 -1457.67 PRESSAVG: 2192000 552.132 35.3309 -94.9978 35.3309 723.882 -93.4234 -85.579 -109.425 -1244.45 GPRESSAVG: 2192000 558.723 32.4224 -96.8644 31.9472 722.53 -96.2608 -99.5265 -105.348 -1246.33 TIMING: 2192000 CPU: 21397.3, 0.0229955/step Wall: 21397.3, 0.0229955/step, 32.3661 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2192000 6407.3986 12168.8434 5058.6277 246.5006 -113553.4890 1346.6892 2.1033 0.0000 35282.3241 -53041.0021 309.1218 -88323.3262 -52862.3597 309.7800 -12477.5892 46.9311 454006.3597 10.5227 11.6403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2192000 SMD 2192100 -17.2833 -5.30862 -16.787 0 -0 84.7547 PRESSURE: 2192100 -11984.9 77.9608 -89.9947 77.9608 -11788.3 284.166 -82.2345 286.278 -13666.3 GPRESSURE: 2192100 473.105 145.12 -111.267 26.7681 857.242 158.003 -68.4625 -18.0737 -1149.72 PRESSAVG: 2192100 539.28 -60.6835 -52.2609 -60.6835 810.844 9.92374 -37.7749 4.02912 -1261.65 GPRESSAVG: 2192100 534.265 -59.3732 -56.3884 -62.1642 812.802 11.8385 -22.4607 3.44572 -1260.51 ENERGY: 2192100 6420.7999 12457.8652 5057.9201 234.8308 -113417.8884 1028.5929 3.6408 0.0000 35129.3136 -53084.9250 307.7812 -88214.2386 -52897.8599 309.3519 -12479.8201 60.2077 453572.4268 29.4898 28.8510 SMD 2192200 -17.1201 -5.09927 -16.7101 0 -0 57.7035 PRESSURE: 2192200 -11475.6 -8.73651 45.9013 -8.73651 -11972.6 -132.373 58.3 -124.932 -13711.6 GPRESSURE: 2192200 793.021 98.8074 -142.556 -4.13548 352.707 -104.829 4.23882 -134.348 -1211.12 PRESSAVG: 2192200 625.792 23.6032 -21.7702 23.6032 729.476 -72.3478 -8.20691 -69.2378 -1263.54 GPRESSAVG: 2192200 619.107 15.176 -14.3161 26.9749 720.233 -75.2877 -24.3174 -85.4057 -1267.82 ENERGY: 2192200 6434.9439 12288.3588 5015.0876 242.6664 -113205.2562 951.8619 3.8911 0.0000 35261.4779 -53006.9686 308.9391 -88268.4465 -52821.7246 309.6676 -12386.5598 -21.7970 454395.7947 30.5773 23.8415 SMD 2192300 -17.1005 -5.04689 -16.4437 0 0 -35.2077 PRESSURE: 2192300 -11540.5 -242.703 25.5927 -242.703 -10839.8 -273.21 34.5826 -263.939 -12712.9 GPRESSURE: 2192300 774.125 -138.667 -176.671 -28.2853 1128.89 -70.0975 -31.1113 -149.053 -541.995 PRESSAVG: 2192300 596.15 34.8947 -80.4288 34.8947 669.754 3.96015 -68.6031 9.5299 -1274.09 GPRESSAVG: 2192300 594.533 48.4396 -91.1 28.4513 672.683 7.20933 -58.4945 24.376 -1276.68 ENERGY: 2192300 6375.2249 12237.1457 5031.4839 212.1659 -113177.5193 1099.3356 3.1997 0.0000 35215.1019 -53003.8616 308.5328 -88218.9636 -52816.4928 308.7891 -11697.7165 453.6743 454391.6092 -2.7292 -3.1541 SMD 2192400 -17.1019 -5.58122 -16.371 0 0 -60.8078 PRESSURE: 2192400 -12005.6 202.112 -141.899 202.112 -11336.1 -155.042 -128.307 -153.801 -12935.7 GPRESSURE: 2192400 564.925 216.664 -168.473 163.52 454.675 -92.1455 -136.215 -112.152 -991.513 PRESSAVG: 2192400 504.564 40.7362 -86.0357 40.7362 613.393 -96.8666 -75.7245 -91.0198 -1202.36 GPRESSAVG: 2192400 505.595 33.4635 -87.469 38.0928 614.535 -98.2474 -75.6352 -97.5775 -1208.01 ENERGY: 2192400 6448.4078 12176.7106 4964.3848 252.4416 -113258.7052 1109.8970 2.8859 0.0000 35233.0267 -53070.9510 308.6899 -88303.9777 -52887.2247 308.2583 -12092.4629 9.3621 455372.8951 -28.1351 -29.2932 SMD 2192500 -17.589 -6.07968 -16.4226 0 0 -43.22 PRESSURE: 2192500 -12069.6 339.178 -20.8158 339.178 -11120.7 66.3535 5.13298 62.261 -12560.9 GPRESSURE: 2192500 82.1198 270.026 131.482 124.638 438.538 -64.6322 85.4566 -122.186 -887.986 PRESSAVG: 2192500 477.852 97.3684 -157.1 97.3684 708.132 -58.613 -140.499 -57.8655 -1208.6 GPRESSAVG: 2192500 474.433 104.648 -149.245 86.1715 709.139 -59.2194 -126.598 -59.5967 -1202.29 ENERGY: 2192500 6408.5521 12308.6922 4985.1110 229.5375 -113351.3933 1135.3368 4.4035 0.0000 35221.3175 -53058.4427 308.5873 -88279.7602 -52871.7887 308.2454 -11917.0704 -122.4426 456364.5383 -7.5371 -6.2393 SMD 2192600 -17.3851 -6.02116 -16.5911 0 -0 14.9677 PRESSURE: 2192600 -11624.2 402.679 100.175 402.679 -10942.7 54.6756 119.609 53.1277 -13510.8 GPRESSURE: 2192600 396.415 458.721 -55.9971 187.062 863.969 -39.283 -123.966 -59.933 -1401.86 PRESSAVG: 2192600 505.647 49.3386 -163.65 49.3386 782.818 -20.4205 -135.075 -28.0482 -1306.59 GPRESSAVG: 2192600 505.908 30.1775 -164.607 65.3831 790.967 -30.4333 -142.911 -19.7847 -1298.06 ENERGY: 2192600 6455.3582 12272.1449 4950.0177 247.2914 -113412.0696 1154.4433 4.0474 0.0000 35324.1153 -53004.6514 309.4879 -88328.7667 -52816.0051 308.8752 -12025.9142 -47.1602 456123.4819 -6.0426 -0.3959 SMD 2192700 -17.3169 -5.58114 -16.6438 0 -0 32.9263 PRESSURE: 2192700 -11856.1 -271.736 -405.755 -271.736 -12020.1 -0.640205 -386.913 2.43221 -13714.1 GPRESSURE: 2192700 373.374 1.79382 -94.6021 36.9967 167.855 5.40953 -177.295 -59.9261 -1605.6 PRESSAVG: 2192700 506.254 38.771 -102.146 38.771 850.644 12.1485 -76.532 12.4086 -1323.98 GPRESSAVG: 2192700 513.972 45.7879 -93.5668 43.6176 851.032 33.7913 -91.7642 9.52656 -1326.16 ENERGY: 2192700 6467.1803 12400.7639 4988.4171 249.5650 -113454.6076 1053.0119 3.1648 0.0000 35312.9311 -52979.5734 309.3899 -88292.5045 -52790.7018 309.6516 -12530.0962 -354.7908 456187.6339 10.9735 12.9462 SMD 2192800 -16.9029 -5.59441 -16.6575 0 -0 37.3279 PRESSURE: 2192800 -11534.9 -217.718 -135.489 -217.718 -11223.4 -140.785 -120.308 -140.534 -13183.3 GPRESSURE: 2192800 658.479 -259.201 -81.188 -268.405 1145.73 -86.5839 104.811 143.317 -941.78 PRESSAVG: 2192800 517.958 -0.886153 -127.932 -0.886153 704.225 -18.1056 -109.262 -19.2705 -1193.38 GPRESSAVG: 2192800 524.539 12.877 -140.544 11.6857 699.995 -27.3128 -99.2317 -22.3767 -1198.44 ENERGY: 2192800 6507.1491 12179.7743 5021.8987 269.6522 -113712.6220 1397.8057 2.5641 0.0000 35361.9029 -52971.8751 309.8190 -88333.7780 -52793.4575 310.0570 -11980.4987 287.4781 454705.9907 9.6026 8.6969 SMD 2192900 -16.732 -5.25973 -16.5055 0 0 -15.792 PRESSURE: 2192900 -11392.5 163.525 -114.823 163.525 -11293.1 -44.423 -102.942 -29.0887 -13538.9 GPRESSURE: 2192900 854.106 -68.4268 -144.17 55.1972 842.142 -103.824 -209.623 -186.621 -1331.11 PRESSAVG: 2192900 588 -5.09578 -78.9597 -5.09578 822.329 33.8557 -65.8932 42.184 -1333.27 GPRESSAVG: 2192900 582.017 -1.39554 -80.3771 -34.2167 822.722 29.8983 -65.2962 46.391 -1330.84 ENERGY: 2192900 6391.8600 12312.8857 4982.6558 256.0489 -113594.8022 1444.4085 4.2230 0.0000 35167.1815 -53035.5388 308.1130 -88202.7203 -52853.5705 310.1750 -12074.8194 121.7135 457030.8346 25.6872 24.6330 SMD 2193000 -16.7918 -5.03489 -16.6865 0 -0 46.7356 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2193000 -11681.1 27.2351 -184.539 27.2351 -10942.7 105.407 -179.921 129.683 -13637.9 GPRESSURE: 2193000 700.917 -9.76273 -329.943 182.717 1059.12 -100.511 -61.8457 -274.243 -1243.71 PRESSAVG: 2193000 599.961 -28.0663 -147.69 -28.0663 669.948 23.1756 -141.769 45.188 -1417.16 GPRESSAVG: 2193000 606.699 -31.3993 -143.524 -18.9491 668.729 29.0234 -148.396 42.2978 -1417.92 TIMING: 2193000 CPU: 21420.2, 0.0229002/step Wall: 21420.2, 0.0229002/step, 32.2256 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2193000 6434.0952 12253.2804 5008.7718 258.9712 -113702.9002 1428.4975 3.5559 0.0000 35345.5732 -52970.1550 309.6759 -88315.7281 -52781.0607 309.7041 -12087.2285 172.1058 457223.4378 -49.0827 -47.4970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2193000 WRITING COORDINATES TO DCD FILE AT STEP 2193000 WRITING COORDINATES TO RESTART FILE AT STEP 2193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2193000 FINISHED WRITING RESTART VELOCITIES SMD 2193100 -17.1329 -5.04712 -16.8476 0 -0 102.348 PRESSURE: 2193100 -11826.5 -259.379 -248.91 -259.379 -11058.9 -37.5014 -231.493 -23.6897 -13653 GPRESSURE: 2193100 773.776 -83.8629 -290.766 194.127 1139.67 -46.7313 -137.458 -53.1231 -1151.41 PRESSAVG: 2193100 625.952 -15.0027 5.34775 -15.0027 778.53 -25.7696 14.7614 -5.72875 -1293.28 GPRESSAVG: 2193100 617.809 -12.7376 10.4014 -17.5376 776.522 -28.1135 13.106 0.00427302 -1286.89 ENERGY: 2193100 6419.7190 12217.6528 4995.1575 252.8612 -113554.9329 1198.8480 3.5417 0.0000 35480.9158 -52986.2368 310.8617 -88467.1527 -52795.9796 309.7477 -12179.4729 254.0123 456138.9328 37.0689 35.8138 SMD 2193200 -17.2072 -5.30889 -17.1265 0 -0 198.896 PRESSURE: 2193200 -12128.7 -313.073 155.43 -313.073 -11682.2 -154.822 153.641 -140.068 -13672.5 GPRESSURE: 2193200 503.936 -242.834 66.8204 -154.789 506.082 -168.325 245.502 -73.2512 -1266.83 PRESSAVG: 2193200 647.034 -29.8 77.452 -29.8 699.061 -4.2865 86.7057 12.0332 -1293.12 GPRESSAVG: 2193200 642.075 -42.4232 74.4751 -18.8639 697.057 0.134366 86.8838 14.9835 -1297.52 ENERGY: 2193200 6421.5439 12242.2307 5004.4652 236.1631 -113409.7399 1148.6762 3.0608 0.0000 35342.4121 -53011.1879 309.6482 -88353.6000 -52822.4313 309.4559 -12494.4793 -85.6035 455839.5398 17.6570 13.8710 SMD 2193300 -17.1216 -4.96648 -17.0424 0 -0 169.31 PRESSURE: 2193300 -11780.5 -1.25651 158.934 -1.25651 -11302.4 -204.479 170.359 -189.262 -14017.4 GPRESSURE: 2193300 410.956 -43.7367 226.301 1.02742 379.974 -203.501 232.527 -196.824 -1731.58 PRESSAVG: 2193300 586.698 -43.2498 -41.7133 -43.2498 698.358 -48.7016 -36.9481 -36.0273 -1278.91 GPRESSAVG: 2193300 585.751 -34.0891 -44.1309 -54.4572 692.467 -51.4908 -35.5904 -42.1661 -1280.93 ENERGY: 2193300 6422.0761 12337.0520 4952.7500 250.8991 -113008.4207 861.9361 4.1134 0.0000 35188.1036 -52991.4904 308.2963 -88179.5940 -52799.8869 309.3201 -12366.7681 -313.5506 456983.9859 2.0483 -0.9025 SMD 2193400 -16.6235 -4.86923 -16.6186 0 -0 21.759 PRESSURE: 2193400 -11600 -401.39 -87.0555 -401.39 -11346.2 -170.795 -86.5717 -156.797 -14163 GPRESSURE: 2193400 390.546 -137.971 -44.181 -186.451 528.114 -55.1857 -120.758 57.8573 -1719.65 PRESSAVG: 2193400 624.72 -5.03775 51.2962 -5.03775 740.058 -79.0208 54.4379 -61.3833 -1300.3 GPRESSAVG: 2193400 624.821 -13.1762 55.3012 11.1336 740.72 -88.06 60.2248 -56.059 -1299.84 ENERGY: 2193400 6441.2610 12398.7272 4947.1780 258.6011 -113524.8820 1169.8588 3.9806 0.0000 35274.6882 -53030.5870 309.0549 -88305.2752 -52848.5807 309.0366 -12369.7305 -266.9954 455709.4240 21.4927 21.9004 SMD 2193500 -16.7993 -5.03864 -16.6426 0 -0 29.73 PRESSURE: 2193500 -10674.7 -232.395 -285.487 -232.395 -11341.4 -113.584 -284.479 -94.0277 -13472 GPRESSURE: 2193500 1201.71 -69.5255 -89.3804 -52.9045 997.577 92.1803 -371.905 37.0502 -1356.69 PRESSAVG: 2193500 635.21 -26.6459 -60.2698 -26.6459 690.443 8.65883 -59.2661 25.0337 -1369.57 GPRESSAVG: 2193500 631.349 -22.9141 -72.1154 -36.9624 703.53 12.1469 -47.9656 15.4136 -1371.14 ENERGY: 2193500 6333.9634 12280.9385 4973.2452 253.4604 -113300.5666 1202.5989 4.4826 0.0000 35308.1724 -52943.7052 309.3482 -88251.8776 -52749.7510 308.9077 -11829.3768 280.8660 456318.7855 -14.6391 -12.0862 SMD 2193600 -16.9611 -5.37877 -16.9151 0 -0 124.068 PRESSURE: 2193600 -11488.2 218.43 176.546 218.43 -11231.7 -276.392 187.022 -263.127 -13694.1 GPRESSURE: 2193600 437.547 44.0536 68.8712 -33.8042 574.939 -35.0248 28.8385 -266.776 -1590.17 PRESSAVG: 2193600 626.869 -28.5531 -25.0937 -28.5531 714.162 -77.9911 -19.3025 -63.8152 -1301.38 GPRESSAVG: 2193600 631.909 -26.1784 -18.5312 -23.4118 714.677 -66.6213 -32.2273 -57.517 -1311.04 ENERGY: 2193600 6571.1140 12269.1209 5004.6566 240.6027 -113544.0745 1166.3165 3.7271 0.0000 35382.8048 -52905.7319 310.0021 -88288.5368 -52717.2729 309.2646 -12138.0146 -192.5628 456721.3127 13.2163 11.8482 SMD 2193700 -17.5307 -5.39418 -16.7433 0 -0 64.0104 PRESSURE: 2193700 -11352.6 29.3307 -140.695 29.3307 -10926 -255.829 -96.4995 -263.015 -13694.7 GPRESSURE: 2193700 717.024 107.238 109.037 53.962 978.184 -120.949 -2.76256 -211.974 -1411.2 PRESSAVG: 2193700 524.883 37.5294 -145.344 37.5294 797.719 -14.0754 -123.475 -10.1879 -1373.37 GPRESSAVG: 2193700 523.853 36.559 -137.815 32.5777 793.76 -17.6066 -129.615 -17.0223 -1362.81 ENERGY: 2193700 6529.9370 12216.7309 5003.8594 266.6553 -113423.5817 1174.7811 2.4631 0.0000 35379.3419 -52849.8129 309.9718 -88229.1549 -52664.6164 309.6605 -11991.0968 94.6687 456138.8173 -16.9216 -15.0671 SMD 2193800 -17.0454 -5.14851 -16.8287 0 -0 93.3367 PRESSURE: 2193800 -11705.4 -85.5402 -219.377 -85.5402 -11138.3 97.2401 -208.673 109.589 -13367.7 GPRESSURE: 2193800 729.384 -90.345 -24.5766 -295.371 967.344 56.8604 -168.692 67.417 -1075.12 PRESSAVG: 2193800 566.524 -44.6835 -153.172 -44.6835 767.538 25.8725 -140.172 33.0007 -1287 GPRESSAVG: 2193800 563.929 -44.9353 -159.324 -35.5585 767.914 22.5136 -132.684 27.2846 -1286.05 ENERGY: 2193800 6532.3560 12183.7905 4949.0405 246.3784 -113369.2118 1259.7053 1.9615 0.0000 35265.8849 -52930.0946 308.9778 -88195.9796 -52743.7408 310.2467 -12070.4732 207.2023 455640.6139 15.6874 15.2629 SMD 2193900 -17.0191 -4.90494 -16.8594 0 -0 103.65 PRESSURE: 2193900 -11717.5 197.985 -262.481 197.985 -11514 -134.064 -254.316 -113.687 -13205.2 GPRESSURE: 2193900 573.751 37.4254 -111.033 64.2458 704.374 -191.124 -50.8631 -100.755 -997.267 PRESSAVG: 2193900 544.072 12.1177 -87.8572 12.1177 579.427 22.8425 -70.0082 39.8176 -1197.93 GPRESSAVG: 2193900 540.752 3.61916 -92.4092 10.0499 581.59 25.8952 -75.2584 44.9391 -1202.71 ENERGY: 2193900 6451.3213 12175.1336 4983.7286 250.3608 -113418.8577 1250.0389 3.4406 0.0000 35316.8374 -52987.9965 309.4242 -88304.8339 -52805.7043 309.5224 -12145.6006 93.6195 456268.5840 -24.8096 -26.7908 SMD 2194000 -17.0821 -5.44776 -16.3881 0 0 -60.4134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2194000 -11505.7 195.436 -746.462 195.436 -10912 201.66 -735.705 226.646 -13246.4 GPRESSURE: 2194000 656.396 90.9789 -482.028 29.3678 1043.89 193.818 -360.179 169.317 -1060.86 PRESSAVG: 2194000 536.265 -26.9334 -238.841 -26.9334 761.575 99.9197 -229.14 122.384 -1225.45 GPRESSAVG: 2194000 537.64 -21.7788 -234.688 -36.4668 764.351 98.1945 -233.891 129.899 -1228.41 TIMING: 2194000 CPU: 21443.1, 0.022921/step Wall: 21443.1, 0.022921/step, 32.2486 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2194000 6541.9367 12143.0738 4958.1219 256.4632 -113501.8245 1305.9809 2.8987 0.0000 35295.4060 -52997.9433 309.2364 -88293.3493 -52804.5279 309.7359 -11888.0235 213.1404 456021.9314 24.1285 24.5254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2194000 WRITING COORDINATES TO DCD FILE AT STEP 2194000 WRITING COORDINATES TO RESTART FILE AT STEP 2194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2194000 FINISHED WRITING RESTART VELOCITIES SMD 2194100 -17.2439 -5.5596 -16.6627 0 -0 34.6244 PRESSURE: 2194100 -11169.6 97.0342 -177.962 97.0342 -12366 -159.96 -171.68 -139.483 -14017.7 GPRESSURE: 2194100 668.268 -58.0352 -102.564 7.92077 50.1022 1.42957 -235.438 -184.465 -1667.17 PRESSAVG: 2194100 618.533 -8.86613 -119.284 -8.86613 574.486 -20.2134 -112.285 -0.726762 -1194.29 GPRESSAVG: 2194100 623.347 -9.06537 -125.152 5.01617 572.925 -15.4845 -102.644 -5.58739 -1192.25 ENERGY: 2194100 6467.5794 12239.8894 4961.5015 242.7000 -113265.9970 1155.5975 1.9927 0.0000 35254.3106 -52942.4258 308.8763 -88196.7364 -52750.4877 309.3397 -12517.7734 -316.2659 455717.6022 -0.4220 1.3400 SMD 2194200 -17.0999 -5.02122 -16.5683 0 -0 1.50365 PRESSURE: 2194200 -12071.2 480.669 71.7621 480.669 -11939.7 -201.76 78.7547 -185.596 -13548.5 GPRESSURE: 2194200 423.196 281.335 -33.4758 340.035 467.862 -195.355 -156.987 -213.173 -1257.09 PRESSAVG: 2194200 627.29 168.163 51.4443 168.163 590.347 -78.3224 57.8943 -57.1431 -1278.54 GPRESSAVG: 2194200 636.355 177.505 57.8024 155.83 584.287 -86.1392 56.94 -55.4346 -1278.65 ENERGY: 2194200 6512.2248 12281.5026 5002.2822 246.5420 -113363.1283 1098.4397 2.0874 0.0000 35298.5045 -52921.5451 309.2635 -88220.0497 -52730.9944 309.7891 -12519.7714 -122.0095 456115.8039 -20.3015 -19.3363 SMD 2194300 -16.9639 -5.18865 -16.5836 0 -0 6.44476 PRESSURE: 2194300 -11985.1 -150.999 259.761 -150.999 -11574.9 64.3664 261.276 76.0618 -13213.7 GPRESSURE: 2194300 363.188 -86.8039 -18.6985 -24.852 659.355 168.15 154.814 -61.9416 -1354.82 PRESSAVG: 2194300 560.991 61.8999 45.2737 61.8999 699.805 -95.5908 55.3737 -86.3031 -1220.15 GPRESSAVG: 2194300 557.191 41.1882 43.3663 72.2612 696.208 -96.0217 59.5734 -88.5331 -1225.8 ENERGY: 2194300 6620.7460 12265.1514 4988.2146 243.4018 -113102.5326 944.1254 1.8778 0.0000 35179.7058 -52859.3097 308.2227 -88039.0154 -52674.4021 309.5506 -12257.8933 -110.7605 456975.4055 13.5488 9.2002 SMD 2194400 -16.9381 -5.55208 -16.7689 0 -0 70.4723 PRESSURE: 2194400 -11172.4 -450.773 -129.909 -450.773 -11241 -196.239 -122.247 -179.9 -13267.6 GPRESSURE: 2194400 931.682 -263.518 -2.38953 -268.888 950.303 -32.3521 -112.587 45.2316 -903.611 PRESSAVG: 2194400 505.638 -23.9305 67.4817 -23.9305 673.655 -3.64023 70.4368 13.4052 -1222.62 GPRESSAVG: 2194400 493.715 -11.9496 58.3575 -29.7697 684.394 8.59511 76.1699 3.2314 -1214.6 ENERGY: 2194400 6356.0504 12321.1126 4945.6855 255.9263 -113497.0670 1395.0781 2.5461 0.0000 35339.0984 -52881.5696 309.6192 -88220.6680 -52688.3175 309.8240 -11893.6621 326.1246 456762.5456 -14.4420 -12.1642 SMD 2194500 -17.3952 -5.33824 -16.7908 0 -0 77.7458 PRESSURE: 2194500 -11405.6 -77.7081 7.1522 -77.7081 -11087.6 14.8769 39.8332 20.3534 -13077.7 GPRESSURE: 2194500 910.665 154.142 27.202 -29.8125 999.038 9.31898 -18.1457 -36.1269 -993.758 PRESSAVG: 2194500 423.589 6.11672 -75.0946 6.11672 722.379 2.58084 -63.0991 13.9035 -1187.21 GPRESSAVG: 2194500 427.801 9.03672 -63.5412 6.98643 717.249 -8.72922 -68.6574 31.526 -1193.17 ENERGY: 2194500 6413.7773 12317.8211 5013.7161 230.1194 -113502.9183 1400.8352 2.2534 0.0000 35275.9313 -52848.4646 309.0658 -88124.3959 -52663.2541 310.1364 -11856.9747 305.3150 456494.5464 -13.7488 -16.0408 SMD 2194600 -17.011 -5.67569 -16.7497 0 -0 63.126 PRESSURE: 2194600 -12257.1 89.6897 -99.8513 89.6897 -11347.4 222.253 -91.486 241.925 -12884.3 GPRESSURE: 2194600 208.105 -0.768379 -122.184 14.2856 747.303 13.949 -115.003 7.43445 -1202.15 PRESSAVG: 2194600 596.713 92.3649 -90.6326 92.3649 699.733 40.9535 -66.4929 51.7012 -1244.8 GPRESSAVG: 2194600 593.973 96.5201 -90.9501 99.6219 690.369 36.1114 -76.0673 41.0839 -1236.21 ENERGY: 2194600 6409.4744 12195.1591 5011.5478 251.3815 -112893.3217 923.8441 2.4718 0.0000 35219.0284 -52880.4145 308.5672 -88099.4429 -52691.6108 309.9266 -12162.9442 -82.2487 456696.3167 17.2141 16.0444 SMD 2194700 -16.8645 -5.9705 -16.5707 0 -0 0.597701 PRESSURE: 2194700 -11731 414.135 -81.4809 414.135 -11561.7 -0.54421 -75.812 16.8192 -13126.7 GPRESSURE: 2194700 261.799 403.119 29.8488 271.626 582.835 -67.1319 30.1921 75.6856 -1214.56 PRESSAVG: 2194700 459.058 95.165 -47.1535 95.165 750.278 -68.4236 -39.969 -48.2462 -1193.41 GPRESSAVG: 2194700 468.07 92.1906 -50.6132 76.0559 756.91 -56.0359 -35.822 -50.5442 -1199.55 ENERGY: 2194700 6447.7380 12187.4648 5001.7818 252.9291 -113410.1581 1170.3543 1.1011 0.0000 35490.3135 -52858.4756 310.9441 -88348.7891 -52664.9233 309.8195 -12139.7981 -123.3091 456847.3571 5.3074 8.4763 SMD 2194800 -17.2538 -5.96801 -16.4312 0 0 -48.2265 PRESSURE: 2194800 -11642.1 -125.169 -213.55 -125.169 -10940 102.023 -203.991 112.118 -12736.7 GPRESSURE: 2194800 521.836 37.5072 -25.9887 -7.42237 1001.66 -19.098 -210.462 132.352 -685.453 PRESSAVG: 2194800 471.094 149.429 -34.9045 149.429 677.104 -71.096 -27.1 -54.7693 -1133.24 GPRESSAVG: 2194800 466.865 145.247 -39.5336 156.856 681.612 -77.2839 -22.6395 -49.0391 -1133.34 ENERGY: 2194800 6386.1084 12264.9650 5024.1786 243.9989 -113221.6759 1215.8583 1.4465 0.0000 35164.4594 -52920.6607 308.0891 -88085.1202 -52731.2910 310.0952 -11772.9089 279.3475 456911.7665 4.9859 5.0447 SMD 2194900 -17.3014 -5.55753 -16.7492 0 -0 61.8885 PRESSURE: 2194900 -11385.3 -129.584 -106.448 -129.584 -11263.1 228.144 -101.242 226.02 -13491.8 GPRESSURE: 2194900 560.733 -45.7194 43.725 -107.731 909.769 395.21 6.55522 132.278 -1128.71 PRESSAVG: 2194900 448.934 32.1699 -36.2971 32.1699 677.08 0.101161 -26.2589 3.22799 -1071.53 GPRESSAVG: 2194900 447.713 39.013 -28.1648 39.3928 668.888 -3.80973 -27.3049 6.89622 -1068.71 ENERGY: 2194900 6487.0484 12268.8196 5034.2392 248.6110 -113354.7114 1072.2483 1.5648 0.0000 35307.9130 -52934.2671 309.3460 -88242.1801 -52745.6187 309.7520 -12046.7577 113.9295 456264.3629 18.1616 15.9647 SMD 2195000 -16.8702 -5.08085 -16.851 0 -0 96.9331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2195000 -11955.1 -204.934 182.578 -204.934 -11000.3 157.1 193.238 148.423 -13748.3 GPRESSURE: 2195000 213.666 -60.0891 303.359 -97.4505 792.75 103.672 387.201 8.94026 -1714.74 PRESSAVG: 2195000 468.128 1.09146 55.6907 1.09146 687.967 7.11732 65.4352 1.83816 -1171.67 GPRESSAVG: 2195000 473.166 -2.82227 51.7394 -1.92739 690.363 12.5262 56.798 -2.30684 -1172.97 TIMING: 2195000 CPU: 21466.1, 0.0229827/step Wall: 21466.1, 0.0229827/step, 32.3291 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2195000 6468.5466 12277.2985 5013.2162 253.2476 -113459.9852 1055.7327 1.3310 0.0000 35431.7237 -52958.8890 310.4307 -88390.6127 -52770.2995 309.9712 -12234.5776 -236.1091 455709.8456 -5.1908 -3.1464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2195000 WRITING COORDINATES TO DCD FILE AT STEP 2195000 WRITING COORDINATES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART VELOCITIES SMD 2195100 -16.9999 -4.61172 -16.7676 0 -0 67.5972 PRESSURE: 2195100 -11043.1 -54.4513 35.3933 -54.4513 -11358.3 137.335 63.0123 123.359 -13387.8 GPRESSURE: 2195100 1037.86 -66.9346 44.225 -1.55969 679.848 63.8601 102.109 -12.9841 -1077.55 PRESSAVG: 2195100 618.462 -10.9175 62.3435 -10.9175 648.855 35.6588 75.1571 28.9476 -1200.02 GPRESSAVG: 2195100 619.539 -10.3787 61.7156 -20.4791 651.966 37.7755 83.6882 31.394 -1202.82 ENERGY: 2195100 6337.1579 12101.0195 4952.1301 246.9951 -113492.5234 1140.8831 0.8653 0.0000 35695.8066 -53017.6659 312.7445 -88713.4725 -52826.4763 309.9379 -11929.7292 213.3832 454944.8237 22.4331 22.8947 SMD 2195200 -16.8282 -4.9232 -16.4345 0 0 -48.4703 PRESSURE: 2195200 -12350.5 89.8498 -102.262 89.8498 -11624.6 -202.785 -97.8664 -200.959 -13537.8 GPRESSURE: 2195200 52.1373 -33.3292 -220.47 104.788 357.32 5.77927 -205.046 -100.533 -1425.95 PRESSAVG: 2195200 503.258 -50.6937 7.69172 -50.6937 610.451 59.0841 16.4946 55.1993 -1145.36 GPRESSAVG: 2195200 505.882 -43.0918 10.9223 -47.2947 617.933 63.8298 16.1305 54.9751 -1143.11 ENERGY: 2195200 6499.6359 12228.7681 5026.8319 233.1336 -113269.9269 1119.6888 0.2148 0.0000 35156.7590 -53004.8948 308.0217 -88161.6538 -52821.9651 309.0564 -12504.3079 -338.8318 455591.0858 -10.5504 -6.4305 LDB: ============= START OF LOAD BALANCING ============== 21478.3 LDB: ============== END OF LOAD BALANCING =============== 21478.3 SMD 2195300 -16.7097 -5.10586 -16.0872 0 0 -169.452 PRESSURE: 2195300 -11374.5 -147.17 231.052 -147.17 -11077 -200.111 237.231 -192.207 -12794.5 GPRESSURE: 2195300 1143.38 -107.957 163.903 -113.168 1317.81 -125.64 273.045 -77.1804 -537.13 PRESSAVG: 2195300 486.48 -50.2834 -58.1545 -50.2834 644.307 -51.0752 -54.639 -46.5712 -1059.74 GPRESSAVG: 2195300 483.5 -50.8165 -61.6479 -45.473 645.584 -56.0422 -49.1335 -41.6923 -1058.28 ENERGY: 2195300 6381.4987 12132.3561 5027.6063 239.6976 -113583.0185 1431.6804 0.8872 0.0000 35339.6515 -53029.6405 309.6240 -88369.2920 -52849.1568 308.9889 -11748.6556 641.3512 454604.0634 23.6838 23.6026 LDB: ============= START OF LOAD BALANCING ============== 21480.6 LDB: TIME 21480.6 LOAD: AVG 1.51148 MAX 1.58763 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22862 LDB: TIME 21480.6 LOAD: AVG 1.51148 MAX 1.58071 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22862 LDB: ============== END OF LOAD BALANCING =============== 21480.6 SMD 2195400 -16.69 -5.00524 -16.1146 0 0 -160.3 PRESSURE: 2195400 -12239.8 -164.465 199.732 -164.465 -11660.9 -103.335 215.67 -98.5526 -13985.9 GPRESSURE: 2195400 133.16 -320.613 151.797 -297.449 694.151 -140.675 0.6946 -33.9997 -1729.23 PRESSAVG: 2195400 401.018 4.0574 -20.0296 4.0574 682.245 -35.5978 -7.3889 -28.0392 -1091.11 GPRESSAVG: 2195400 393.225 -4.35387 -8.28108 -1.2623 674.333 -36.5083 -10.1773 -29.2477 -1083.01 ENERGY: 2195400 6367.8951 12359.5371 5016.3144 238.7755 -113245.1948 1040.2266 1.6957 0.0000 35144.0382 -53076.7122 307.9102 -88220.7505 -52883.6347 309.5390 -12628.8840 -300.6387 456852.1336 -2.6149 -5.1524 SMD 2195500 -16.5489 -4.86333 -16.0724 0 0 -175.28 PRESSURE: 2195500 -11229.2 -108.481 275.745 -108.481 -11683 -113.796 287.162 -116.871 -13147.5 GPRESSURE: 2195500 916.513 -132.113 229.245 -53.2943 779.517 -41.5673 295.054 -95.8067 -1003.62 PRESSAVG: 2195500 349.319 -50.9671 69.2922 -50.9671 760.513 -40.3256 84.9766 -37.5005 -1090.43 GPRESSAVG: 2195500 354.921 -51.4871 65.4656 -43.113 754.735 -36.0721 83.6728 -48.4191 -1097.31 ENERGY: 2195500 6446.4588 12208.5463 4954.8973 234.2336 -113449.5479 1219.0428 1.2287 0.0000 35288.6266 -53096.5139 309.1770 -88385.1404 -52908.6613 309.0498 -12019.8898 230.8027 455366.5292 6.4672 4.1158 SMD 2195600 -16.3208 -4.69501 -16.3966 0 0 -63.0324 PRESSURE: 2195600 -11939.5 -242.885 56.2776 -242.885 -11672.5 -254.352 58.3461 -265.077 -13286.8 GPRESSURE: 2195600 -109.658 -300.096 121.708 -131.517 484.202 33.1988 159.359 -157.85 -1275.15 PRESSAVG: 2195600 346.255 -58.6008 45.0946 -58.6008 773.147 -7.38165 48.8145 -14.7009 -1101.23 GPRESSAVG: 2195600 346.718 -64.5973 36.4306 -58.4001 771.353 -11.4812 48.0595 -7.80772 -1107.94 ENERGY: 2195600 6467.4564 12145.8773 5023.6493 257.2344 -113268.0219 1058.0380 0.6555 0.0000 35115.5672 -53199.5437 307.6608 -88315.1109 -53014.2286 308.7605 -12299.5863 -300.2014 456392.8722 6.0561 3.3752 SMD 2195700 -16.3023 -5.22514 -16.4099 0 0 -58.7304 PRESSURE: 2195700 -12037.1 221.333 -140.257 221.333 -11551.8 33.3191 -131.668 30.776 -13095.7 GPRESSURE: 2195700 265.744 89.4531 -3.42226 137.199 715.954 60.8723 42.2003 -185.004 -843.011 PRESSAVG: 2195700 346.398 -27.5032 -16.9149 -27.5032 609.865 -22.3844 -14.4964 -28.6201 -1088.41 GPRESSAVG: 2195700 349.844 -16.1166 -11.4386 -38.2699 613.471 -23.9 -12.4457 -27.1597 -1084.64 ENERGY: 2195700 6360.6097 12291.6055 5041.8142 246.8768 -113324.3394 1170.7195 0.7816 0.0000 35049.1151 -53162.8171 307.0785 -88211.9323 -52977.9545 308.2326 -12228.2023 46.2292 456526.9909 -44.0481 -40.4407 SMD 2195800 -16.7634 -5.88169 -16.3979 0 0 -63.2742 PRESSURE: 2195800 -12001.4 -115.03 -361.48 -115.03 -11787.2 302.623 -353.486 303.205 -13186.4 GPRESSURE: 2195800 231.937 -60.4227 -212.054 -48.8682 634.404 232.008 -351.183 99.004 -1081.73 PRESSAVG: 2195800 414.475 21.5303 20.4534 21.5303 668.251 31.2758 30.2905 27.9294 -1063.09 GPRESSAVG: 2195800 413.217 18.1918 17.5943 31.3662 670.474 38.4392 29.6339 17.2809 -1061.71 ENERGY: 2195800 6350.3427 12186.5846 5003.9184 245.1609 -113441.0019 1187.8958 0.5924 0.0000 35299.4071 -53167.1001 309.2715 -88466.5072 -52972.8419 308.8061 -12325.0208 -71.7978 456436.5094 6.5442 7.3276 SMD 2195900 -17.0657 -6.01389 -16.5859 0 -0 1.69582 PRESSURE: 2195900 -11742.4 -291.18 -322.582 -291.18 -11760.4 -16.9887 -320.986 0.728463 -13100.5 GPRESSURE: 2195900 462.174 -166.269 43.9601 23.6208 523.332 182.319 -154.441 199.717 -1230.19 PRESSAVG: 2195900 421.011 -54.9228 -54.2805 -54.9228 660.588 138.585 -49.64 148.653 -1045.88 GPRESSAVG: 2195900 422.661 -54.7251 -46.541 -54.928 650.259 130.913 -52.3716 154.267 -1043.95 ENERGY: 2195900 6324.3565 12165.4271 5029.6674 246.8941 -113367.8777 1179.8561 1.9324 0.0000 35296.4535 -53123.2907 309.2456 -88419.7441 -52931.1553 308.5743 -12201.0940 -81.5615 457449.3779 11.9069 9.6579 SMD 2196000 -17.1458 -5.57438 -16.148 0 0 -150.781 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2196000 -11831.5 -154.878 -50.4257 -154.878 -11617.3 -18.8482 -46.8328 -1.31604 -13327.9 GPRESSURE: 2196000 386.164 17.7858 99.016 45.6349 492.465 186.819 16.9963 278.858 -1369.17 PRESSAVG: 2196000 323.177 -65.289 23.0203 -65.289 790.025 66.2709 26.0433 87.8527 -1194.2 GPRESSAVG: 2196000 323.414 -55.732 21.17 -69.7398 793.236 70.2881 16.5409 92.0664 -1194.55 TIMING: 2196000 CPU: 21489, 0.0228561/step Wall: 21489, 0.0228561/step, 32.1445 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2196000 6400.5826 12208.7919 5033.8963 239.6138 -113569.2864 1216.2096 1.7940 0.0000 35384.2225 -53084.1758 310.0146 -88468.3983 -52888.0446 309.1278 -12258.9063 -163.5138 456851.9456 -26.9991 -25.9666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2196000 WRITING COORDINATES TO DCD FILE AT STEP 2196000 WRITING COORDINATES TO RESTART FILE AT STEP 2196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2196000 FINISHED WRITING RESTART VELOCITIES SMD 2196100 -17.1522 -5.26605 -16.2101 0 0 -129.53 PRESSURE: 2196100 -11964.6 -240.638 -134.271 -240.638 -11369.8 63.1406 -131.817 81.7674 -13379.3 GPRESSURE: 2196100 396.952 28.1318 33.5481 153.48 857.345 126.708 -62.7189 27.6467 -1334.45 PRESSAVG: 2196100 356.164 -71.2615 103.51 -71.2615 717.25 131.168 105.324 143.898 -1068.04 GPRESSAVG: 2196100 364.023 -79.1548 101.836 -68.0763 720.891 122.344 110.749 132.853 -1068.83 ENERGY: 2196100 6422.6436 12283.3249 5018.4972 257.3825 -113288.8458 982.2965 1.2430 0.0000 35332.2437 -52991.2145 309.5591 -88323.4582 -52809.9332 309.0237 -12237.9078 -26.7166 457884.7134 1.7923 5.3620 SMD 2196200 -17.2688 -5.5001 -16.3606 0 0 -77.6156 PRESSURE: 2196200 -11679.4 -205.416 -163.574 -205.416 -11596.6 470.787 -167.597 481.906 -13253.1 GPRESSURE: 2196200 554.335 -217.241 -155.233 -199.947 581.684 160.491 0.876216 143.422 -1180.95 PRESSAVG: 2196200 437.461 -75.1426 -85.8919 -75.1426 759.33 17.3791 -83.0943 32.8623 -1150.72 GPRESSAVG: 2196200 434.839 -78.1118 -88.1467 -67.8978 759.675 15.6017 -75.2833 29.8288 -1145.95 ENERGY: 2196200 6440.3163 12184.6922 5056.0182 247.4892 -113458.6781 1257.6364 1.5877 0.0000 35278.2240 -52992.7140 309.0859 -88270.9380 -52818.3032 309.3030 -12176.3635 -14.9762 456290.8724 15.3575 16.1874 SMD 2196300 -17.3198 -5.91781 -17.1278 0 -0 188.556 PRESSURE: 2196300 -11753 -268.157 139.541 -268.157 -11134.9 524.289 141.061 535.09 -13044.8 GPRESSURE: 2196300 589.911 -60.7968 261.533 -141.349 825.878 307.289 126.798 228.105 -888.827 PRESSAVG: 2196300 434.743 -111.793 -63.529 -111.793 717.832 21.2499 -63.4638 31.1917 -1217.14 GPRESSAVG: 2196300 431.457 -110.986 -55.5319 -119.438 722.052 28.4412 -72.6807 47.3641 -1215.96 ENERGY: 2196300 6381.5156 12221.5597 5073.0246 246.5053 -113502.6799 1415.4141 1.1969 0.0000 35231.8957 -52931.5681 308.6800 -88163.4638 -52746.3080 309.7982 -11977.5676 175.6540 455442.1051 -21.5226 -20.8161 SMD 2196400 -17.253 -6.01288 -17.3631 0 -0 269.975 PRESSURE: 2196400 -11982 -48.9796 -36.0073 -48.9796 -11507 -59.9711 -33.3808 -47.5301 -13547.5 GPRESSURE: 2196400 261.933 -67.6723 -41.0781 21.7101 707.633 -10.4639 -61.4574 -117.399 -1142.69 PRESSAVG: 2196400 397.789 -12.6249 -3.18558 -12.6249 716.81 126.688 -2.32436 136.379 -1069.75 GPRESSAVG: 2196400 393.287 -13.8057 -14.1098 -9.87829 717.717 126.248 1.11183 134.829 -1077.5 ENERGY: 2196400 6451.4370 12135.8139 5007.8844 248.7795 -113177.2037 1115.4778 0.6286 0.0000 35252.1408 -52965.0416 308.8573 -88217.1825 -52782.2541 309.6208 -12345.4989 -57.7064 456748.8736 14.9487 11.1687 SMD 2196500 -17.3747 -5.49305 -17.2319 0 -0 224.05 PRESSURE: 2196500 -11656.9 -147.934 -277.417 -147.934 -11168.4 -176.17 -264.493 -171.662 -13569.4 GPRESSURE: 2196500 697.289 101.098 104.965 -108.215 939.105 -77.716 -29.1863 -291.725 -1385.16 PRESSAVG: 2196500 470.338 -60.1751 -97.1639 -60.1751 750.412 -33.0372 -75.2724 -28.5434 -1222.6 GPRESSAVG: 2196500 467.436 -55.2087 -93.614 -61.9075 741.592 -30.688 -74.9598 -24.8186 -1213.08 ENERGY: 2196500 6497.8117 12249.0025 4992.3248 236.5023 -113451.0197 1332.2434 0.6016 0.0000 35261.5790 -52880.9544 308.9400 -88142.5333 -52703.6060 309.2611 -12131.5870 83.7457 456650.1664 -0.6159 -1.3505 SMD 2196600 -16.4567 -5.78191 -16.7219 0 -0 46.5296 PRESSURE: 2196600 -12336.1 -205.962 164.914 -205.962 -11406.2 -260.13 177.282 -253.558 -13436.4 GPRESSURE: 2196600 61.0365 -144.644 219.842 30.1088 253.84 -272.836 286.861 -169.251 -1430.34 PRESSAVG: 2196600 458.08 -74.0113 25.1077 -74.0113 777.474 64.8383 33.1244 68.4216 -1174.09 GPRESSAVG: 2196600 465.642 -82.2178 32.5397 -70.4507 782.74 66.3308 34.525 67.1733 -1182.92 ENERGY: 2196600 6452.3287 12187.3887 5037.2210 243.0589 -113212.0124 1084.3368 1.0826 0.0000 35347.4017 -52859.1941 309.6919 -88206.5958 -52666.8934 309.3883 -12392.8766 -371.8224 456739.1311 20.4878 21.8191 SMD 2196700 -16.0373 -5.95399 -16.0975 0 0 -170.752 PRESSURE: 2196700 -12160.6 -426.05 104.663 -426.05 -11362.1 -112.479 122.906 -105.678 -13526.4 GPRESSURE: 2196700 194.573 -156.193 11.4386 -326.746 535.118 -54.2087 238.887 68.1945 -1367.79 PRESSAVG: 2196700 448.797 -112.951 50.211 -112.951 610.852 -73.3241 66.1253 -68.7472 -1126.98 GPRESSAVG: 2196700 451.762 -113.662 48.2096 -120.948 610.856 -71.6563 60.5451 -66.0084 -1121.45 ENERGY: 2196700 6351.2563 12219.1331 4988.7345 241.0907 -113267.5424 1216.4125 1.5745 0.0000 35240.1223 -53009.2185 308.7520 -88249.3408 -52826.8529 309.7931 -12349.7034 -212.6999 457888.0409 -22.4443 -19.6117 SMD 2196800 -16.3003 -5.63545 -16.2157 0 0 -130.047 PRESSURE: 2196800 -11024.5 -246.695 55.9581 -246.695 -11413.2 -232.499 67.6555 -235.069 -13091 GPRESSURE: 2196800 1338.86 -87.7247 -61.9445 -104.044 799.127 -141.082 -9.9394 -99.3889 -913.04 PRESSAVG: 2196800 525.932 -65.6363 -44.876 -65.6363 548.887 -38.5124 -31.1601 -35.8125 -1138.11 GPRESSAVG: 2196800 519.214 -59.5786 -62.4244 -72.8371 547.021 -36.3717 -18.4064 -32.6365 -1138.49 ENERGY: 2196800 6428.9432 12294.0856 4970.8731 240.9328 -113357.1941 1285.3826 0.8696 0.0000 35117.9271 -53018.1802 307.6814 -88136.1072 -52843.1807 309.5377 -11842.9247 408.3169 456917.3420 -21.0980 -24.0842 SMD 2196900 -16.9881 -5.53706 -16.3134 0 0 -96.4428 PRESSURE: 2196900 -12437.7 99.0646 304.637 99.0646 -11815.6 -386.001 315.58 -389.921 -13365.4 GPRESSURE: 2196900 -423.184 108.705 167.166 55.5897 279.5 -155.437 171.158 -67.3922 -1106.25 PRESSAVG: 2196900 466.473 -86.8458 129.845 -86.8458 664.535 -38.7689 139.985 -40.5903 -1123.23 GPRESSAVG: 2196900 454.396 -88.6234 143.738 -75.5341 664.816 -49.744 127.693 -49.2152 -1119.68 ENERGY: 2196900 6410.4092 12190.1405 4965.5851 244.9221 -112812.1792 972.2902 0.8528 0.0000 35055.5607 -52972.4186 307.1350 -88027.9793 -52785.2425 308.6473 -12539.5708 -416.6435 458877.4019 2.5919 -0.1552 SMD 2197000 -17.1176 -5.23289 -16.5518 0 0 -13.9808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2197000 -12218.5 202.987 145.013 202.987 -11488.8 -196.15 150.452 -185.974 -13732.7 GPRESSURE: 2197000 8.97903 52.7082 57.696 69.5533 431.537 12.8805 70.5146 -44.094 -1721.18 PRESSAVG: 2197000 440.097 11.6938 98.3368 11.6938 699.471 17.8448 110.422 17.9723 -1100.96 GPRESSAVG: 2197000 444.05 12.8102 104.17 1.65533 706.211 13.3805 110.872 14.6797 -1102.07 TIMING: 2197000 CPU: 21511.9, 0.0229134/step Wall: 21511.9, 0.0229134/step, 32.2188 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2197000 6433.6556 12126.8019 4952.3070 259.3752 -112986.4676 1085.0403 0.9349 0.0000 35335.1055 -52793.2473 309.5842 -88128.3528 -52605.9351 309.2256 -12479.9952 -426.8867 458577.0364 12.8686 16.0630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2197000 WRITING COORDINATES TO DCD FILE AT STEP 2197000 WRITING COORDINATES TO RESTART FILE AT STEP 2197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2197000 FINISHED WRITING RESTART VELOCITIES SMD 2197100 -17.1764 -5.39961 -17.1846 0 -0 205.521 PRESSURE: 2197100 -11976.2 169.957 155.374 169.957 -11202.3 -111.955 158.568 -98.1694 -13336.5 GPRESSURE: 2197100 234.932 37.9387 -90.0328 114.753 903.099 188.774 65.902 -13.1073 -1034.36 PRESSAVG: 2197100 442.918 57.4222 65.7117 57.4222 641.533 1.84415 69.354 15.9728 -1113.09 GPRESSAVG: 2197100 449.087 54.8981 64.0018 64.2053 642.125 14.3241 66.0516 19.4057 -1120.24 ENERGY: 2197100 6430.5477 12267.6269 4995.7475 258.9515 -113325.8859 1224.0688 1.1199 0.0000 35372.3078 -52775.5159 309.9102 -88147.8236 -52591.4020 309.6534 -12171.6714 34.5553 457933.7986 -9.5465 -9.6766 SMD 2197200 -16.9537 -5.96482 -16.8155 0 -0 76.9319 PRESSURE: 2197200 -12134.7 -123.592 43.0198 -123.592 -11718.4 398.801 44.641 409.985 -13266.6 GPRESSURE: 2197200 166.974 -81.0716 -97.0688 -100.733 545.713 213.364 32.3694 196.791 -1155.45 PRESSAVG: 2197200 483.558 43.6896 -66.8441 43.6896 567.754 -47.0049 -63.9481 -34.7117 -1112.81 GPRESSAVG: 2197200 479.754 40.7604 -68.3513 49.1208 567.288 -52.4442 -58.4579 -41.2691 -1108.52 ENERGY: 2197200 6385.7530 12264.6226 4985.2169 257.7202 -113258.2430 1421.3644 0.8854 0.0000 35171.8602 -52770.8204 308.1540 -87942.6806 -52579.6503 309.5528 -12373.2377 -147.5890 458297.4892 -20.4992 -20.4914 SMD 2197300 -16.8024 -6.07721 -15.9522 0 0 -223.293 PRESSURE: 2197300 -11371.3 -136.137 -20.3264 -136.137 -10986.7 110.234 -14.3412 127.399 -12402.8 GPRESSURE: 2197300 1081.21 -11.2252 -55.8107 -46.296 1200.08 -15.3441 -101.022 242.543 -510.796 PRESSAVG: 2197300 422.527 -65.4833 -6.67424 -65.4833 757.686 32.7999 -4.8615 47.5122 -1199.57 GPRESSAVG: 2197300 430.246 -53.8831 -11.2145 -63.1547 743.127 40.7677 -5.73164 49.9567 -1190.98 ENERGY: 2197300 6217.9159 12279.5317 4971.8844 231.4772 -113283.8846 1471.4133 1.8161 0.0000 35311.2779 -52798.5680 309.3755 -88109.8459 -52601.7463 309.9787 -11586.9219 590.1658 456433.8454 -6.4525 -5.8692 SMD 2197400 -16.7223 -5.82372 -15.6634 0 0 -323.994 PRESSURE: 2197400 -11376.7 -495.858 -285.132 -495.858 -11812.3 227.563 -268.346 248.829 -12874.7 GPRESSURE: 2197400 850.919 -278.943 -222.6 -112.886 469.927 73.6921 -156.207 312.751 -749.805 PRESSAVG: 2197400 511.433 -11.9324 6.29495 -11.9324 729.822 22.5913 19.8702 41.1108 -1258.56 GPRESSAVG: 2197400 507.224 -15.4668 11.1407 -9.64621 735.51 15.9651 19.8763 40.3108 -1261.4 ENERGY: 2197400 6290.1077 12291.9644 5025.3005 241.0333 -113112.5364 1287.9878 2.5625 0.0000 35144.9469 -52828.6333 307.9182 -87973.5801 -52645.3149 309.4479 -12021.2292 190.3472 456056.4129 -5.7683 -6.2204 SMD 2197500 -16.9761 -6.21658 -15.9216 0 0 -234.628 PRESSURE: 2197500 -12450.7 -420.759 -8.98245 -420.759 -11814.9 415.935 3.63165 441.372 -13521.6 GPRESSURE: 2197500 -43.9441 -242.716 84.5766 -45.5325 184.097 267.378 -24.1581 202.702 -1428.31 PRESSAVG: 2197500 456.785 15.8546 -112.753 15.8546 684.212 29.485 -96.5636 53.3531 -1183.99 GPRESSAVG: 2197500 455.075 17.7487 -121.083 -0.541481 689.175 29.5537 -82.1592 53.6981 -1182.01 ENERGY: 2197500 6371.5574 12136.9713 4991.1370 259.9302 -113132.5229 1156.9416 2.8542 0.0000 35368.7142 -52844.4170 309.8787 -88213.1313 -52659.8629 309.0795 -12595.7506 -429.3846 457045.5914 -14.3321 -12.5866 SMD 2197600 -17.48 -6.70791 -16.4432 0 0 -53.7847 PRESSURE: 2197600 -11631.7 -15.9851 -166.133 -15.9851 -11174.7 209.307 -152.7 227.692 -13147.5 GPRESSURE: 2197600 518.523 7.37474 -178.408 -64.7531 677.726 83.7512 -275.91 166.171 -982.422 PRESSAVG: 2197600 465.038 -109.482 -93.2223 -109.482 670.609 -9.68152 -81.0217 11.581 -1049.58 GPRESSAVG: 2197600 463.586 -103.272 -84.3744 -93.7969 665.66 -8.21503 -91.7517 16.5925 -1057.81 ENERGY: 2197600 6281.0573 12379.4620 4968.4731 241.7421 -113039.1850 1205.3077 2.6119 0.0000 35030.4345 -52930.0964 306.9149 -87960.5309 -52747.2761 309.2560 -11984.6176 71.2757 458202.9501 28.6898 23.8107 SMD 2197700 -17.7642 -6.24376 -16.4257 0 0 -60.2017 PRESSURE: 2197700 -12097.9 -233.197 -47.605 -233.197 -11144.4 81.414 -22.6422 91.1042 -12946.9 GPRESSURE: 2197700 483.647 -133.456 -22.4286 -211.802 629.728 258.253 -65.0158 154.471 -923.369 PRESSAVG: 2197700 484.618 -0.283241 -75.3213 -0.283241 687.635 -11.9817 -63.0344 3.02371 -1150.58 GPRESSAVG: 2197700 489.161 -9.69585 -73.3483 -6.64001 683.759 -5.76242 -72.2314 4.49458 -1141.19 ENERGY: 2197700 6300.0107 12260.4281 4989.7443 240.1616 -113532.4645 1476.6090 1.2262 0.0000 35358.8730 -52905.4115 309.7925 -88264.2845 -52717.2813 310.2822 -12063.0589 63.3356 456991.4370 7.2238 10.5780 SMD 2197800 -17.1641 -6.02212 -16.7386 0 -0 48.1401 PRESSURE: 2197800 -11789.2 -7.07788 -109.709 -7.07788 -10857.2 332.374 -112.521 346.509 -13325 GPRESSURE: 2197800 388.174 -37.895 -195.888 113.316 862.773 442.3 -13.8784 218.776 -1405.01 PRESSAVG: 2197800 478.62 -10.2346 1.49797 -10.2346 727.359 67.5053 8.43337 79.6522 -1249.07 GPRESSAVG: 2197800 480.934 -12.8462 -15.2296 -6.94675 735.791 60.0676 19.5675 74.8107 -1265.15 ENERGY: 2197800 6249.0469 12273.4671 4944.6757 234.7957 -113009.9195 1162.8926 0.7344 0.0000 35288.6926 -52855.6144 309.1776 -88144.3070 -52662.0421 309.5215 -11990.4910 -51.3562 457855.6509 -14.3626 -16.1429 SMD 2197900 -17.0439 -5.66497 -16.8797 0 -0 96.8275 PRESSURE: 2197900 -11640.3 42.107 -140.536 42.107 -11778.6 55.1688 -137.518 78.3045 -13248.2 GPRESSURE: 2197900 664.341 198.54 -68.5009 158.553 560.274 -102.871 -12.1389 174.617 -966.134 PRESSAVG: 2197900 455.775 50.7255 -72.3626 50.7255 722.413 16.6103 -71.7005 36.5092 -1239.51 GPRESSAVG: 2197900 446.607 49.7744 -57.6486 51.531 726.318 16.4699 -77.7912 39.0809 -1227.53 ENERGY: 2197900 6383.2161 12340.3210 5067.8753 247.0677 -113472.9187 1412.7197 2.1264 0.0000 35236.6065 -52782.9861 308.7212 -88019.5926 -52605.2227 309.8135 -12222.3554 86.1601 457405.3305 -20.4395 -18.2023 SMD 2198000 -17.1218 -5.24078 -16.5529 0 0 -17.0721 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2198000 -11622.8 -418.193 -484.465 -418.193 -11415.9 359.207 -474.766 374.186 -13312.1 GPRESSURE: 2198000 809.034 -386.278 -371.4 -238.325 975.623 -58.7587 -253.041 -111.574 -1197 PRESSAVG: 2198000 436.551 -1.43885 -82.8697 -1.43885 666.592 131.35 -77.5498 151.816 -1136.2 GPRESSAVG: 2198000 441.757 -2.30931 -80.3384 2.39594 663.565 130.386 -63.5961 146.065 -1140.29 TIMING: 2198000 CPU: 21534.9, 0.022969/step Wall: 21534.9, 0.022969/step, 32.2906 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2198000 6398.0607 12214.0432 5024.3267 253.8166 -113195.6653 1340.0471 2.5134 0.0000 35186.4963 -52776.3615 308.2822 -87962.8578 -52597.2250 309.9255 -12116.9295 195.8856 456552.9768 -11.0183 -11.6545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2198000 WRITING COORDINATES TO DCD FILE AT STEP 2198000 WRITING COORDINATES TO RESTART FILE AT STEP 2198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2198000 FINISHED WRITING RESTART VELOCITIES SMD 2198100 -17.138 -5.0862 -15.9508 0 0 -226.561 PRESSURE: 2198100 -11905.4 -270.247 -225.042 -270.247 -11675 341.552 -216.938 350.294 -13349.7 GPRESSURE: 2198100 142.84 -142.187 -3.76852 -236.338 275.643 65.9688 47.9809 132.399 -1554.47 PRESSAVG: 2198100 550.516 -58.4532 -89.8877 -58.4532 672.932 -23.6083 -81.9135 -14.258 -1126.48 GPRESSAVG: 2198100 551.3 -67.5989 -98.1136 -61.3105 666.671 -25.5243 -84.9842 -19.7567 -1135.41 ENERGY: 2198100 6355.6931 12309.2224 4965.7682 257.5761 -113152.0244 1206.5262 1.6084 0.0000 35288.4704 -52767.1597 309.1756 -88055.6301 -52580.6452 310.1968 -12310.0013 -378.6635 456707.8501 32.3227 27.5204 SMD 2198200 -17.083 -5.04429 -15.721 0 0 -306.762 PRESSURE: 2198200 -10686 163.429 -522.367 163.429 -11339.4 162.292 -512.966 170.249 -12196.1 GPRESSURE: 2198200 1032.65 257.778 -257.39 -33.2627 771.366 167.604 -136.456 352.087 -449.241 PRESSAVG: 2198200 432.214 -38.5897 -135.068 -38.5897 550.549 -43.6822 -124.73 -34.7202 -981.386 GPRESSAVG: 2198200 434.95 -30.3413 -132.631 -39.6848 561.744 -35.6533 -142.42 -28.3109 -976.842 ENERGY: 2198200 6366.2244 12307.8606 4953.9829 238.7406 -113293.1884 1314.9140 0.8801 0.0000 35312.6743 -52797.9116 309.3877 -88110.5859 -52614.2892 310.0176 -11407.1477 451.5922 455900.8953 0.4593 6.6172 SMD 2198300 -16.776 -5.32637 -16.0189 0 0 -203.601 PRESSURE: 2198300 -11720.8 276.305 -401.305 276.305 -11917.9 165.607 -390.387 180.649 -12863.8 GPRESSURE: 2198300 277.351 155.58 -428.047 197.137 395.629 193.27 -137.349 -89.4178 -998.95 PRESSAVG: 2198300 291.485 13.8175 -104.764 13.8175 674.197 111.425 -94.6253 121.758 -1017.57 GPRESSAVG: 2198300 300.042 18.4441 -107.548 11.8789 660.181 106.062 -86.1856 120.596 -1004.7 ENERGY: 2198300 6339.3786 12379.1014 4964.1671 241.5091 -113048.8967 1060.3837 2.5375 0.0000 35270.9374 -52790.8819 309.0220 -88061.8193 -52609.7150 310.2983 -12167.5105 -108.6568 456379.9454 -17.2974 -14.8272 SMD 2198400 -16.5923 -6.09594 -16.7782 0 -0 59.8303 PRESSURE: 2198400 -11617.6 -269.432 -245.247 -269.432 -12339.2 -47.8411 -239.827 -24.4759 -12544 GPRESSURE: 2198400 596.736 -83.348 -407.662 -90.5391 165.734 -194.46 -253.482 -162.166 -663.96 PRESSAVG: 2198400 427.604 -49.9207 -187.826 -49.9207 583.916 -62.022 -178.858 -42.0871 -905.3 GPRESSAVG: 2198400 420.194 -41.7965 -184.649 -42.9165 594.668 -61.6292 -180.142 -47.9624 -918.135 ENERGY: 2198400 6447.0693 12310.1783 5045.3497 254.5177 -113188.2650 1194.4764 2.2990 0.0000 35184.6774 -52749.6972 308.2663 -87934.3746 -52566.7484 310.1526 -12166.9510 32.8366 456951.7948 35.4067 32.2423 SMD 2198500 -16.6469 -5.89144 -17.1601 0 -0 192.142 PRESSURE: 2198500 -11516.6 0.928388 -117.603 0.928388 -12123.2 17.9823 -110.344 39.1299 -13309.3 GPRESSURE: 2198500 613.038 108.813 -82.4918 19.6943 638.183 -42.3493 -87.7526 -121.581 -1137.59 PRESSAVG: 2198500 458 -31.3544 -128.405 -31.3544 551.093 -23.2445 -123.725 -2.80907 -973.012 GPRESSAVG: 2198500 463.626 -30.8865 -116.496 -33.2135 545.334 -32.3351 -117.837 11.1683 -968.769 ENERGY: 2198500 6359.4320 12379.4259 5022.0619 251.0582 -113086.1520 1172.0080 1.5645 0.0000 35158.0545 -52742.5470 308.0330 -87900.6015 -52558.9839 310.0699 -12316.3630 37.8768 457472.5309 12.0271 13.3971 SMD 2198600 -17.1244 -5.37527 -16.6172 0 -0 3.20016 PRESSURE: 2198600 -11916.1 -236.148 -11.0901 -236.148 -12194 -215.209 3.02228 -203.304 -13114.2 GPRESSURE: 2198600 418.616 -99.6048 -92.5056 -37.615 462.583 22.2301 -28.3806 -94.9882 -1143.96 PRESSAVG: 2198600 483.137 16.4093 31.5672 16.4093 613.871 -8.22072 44.0764 8.61769 -1065.61 GPRESSAVG: 2198600 474.282 9.89884 23.2406 17.1713 617.226 6.59269 40.9736 -4.50149 -1060.15 ENERGY: 2198600 6357.1307 12252.1911 4985.6718 241.5420 -113041.4049 1126.0830 2.3295 0.0000 35365.1142 -52711.3426 309.8471 -88076.4568 -52526.0345 310.0627 -12408.1184 -87.5860 457961.7008 10.4651 10.4519 SMD 2198700 -17.086 -5.26702 -16.3473 0 0 -90.898 PRESSURE: 2198700 -11932.8 59.5462 280.592 59.5462 -11248.4 -42.1145 293.448 -31.7315 -12680.4 GPRESSURE: 2198700 449.756 103.234 58.9066 166.555 994.729 29.8029 144.076 50.7017 -553.457 PRESSAVG: 2198700 366.239 -98.0852 26.572 -98.0852 647.284 -106.351 57.1102 -100.997 -1026.7 GPRESSAVG: 2198700 361.982 -96.1131 20.9935 -94.5756 641.628 -111.504 62.6937 -93.7883 -1030.83 ENERGY: 2198700 6374.5294 12392.1623 5025.9991 215.9990 -113528.1824 1389.7176 2.2005 0.0000 35293.9804 -52833.5940 309.2239 -88127.5744 -52647.8785 310.6905 -11953.8487 297.0090 456898.7199 -4.3937 -9.0744 SMD 2198800 -16.8986 -5.72189 -16.6852 0 -0 26.1149 PRESSURE: 2198800 -12015 -271.244 39.8925 -271.244 -11684.8 1.23421 58.7362 12.1324 -13695.9 GPRESSURE: 2198800 210.53 -111.956 -147.998 -219.61 492.366 -112.077 7.7167 -99.0581 -1743.89 PRESSAVG: 2198800 384.495 13.1039 -21.5412 13.1039 646.854 -45.7932 -5.53679 -34.613 -1093.55 GPRESSAVG: 2198800 385.157 17.0815 -19.7431 1.49652 646.237 -50.6363 -14.0185 -43.4986 -1096.56 ENERGY: 2198800 6356.3583 12293.3785 4968.9658 232.6743 -113308.5464 1326.8675 3.2825 0.0000 35220.5915 -52906.4280 308.5809 -88127.0194 -52717.9612 309.8405 -12465.2485 -346.9973 457240.6783 -20.7335 -21.7221 SMD 2198900 -16.735 -6.27779 -16.2902 0 0 -111.434 PRESSURE: 2198900 -11756.7 -43.5254 -231.911 -43.5254 -11137.1 105.503 -209.97 126.827 -13146.1 GPRESSURE: 2198900 430.511 4.37122 -295.462 41.0291 646.05 -31.6769 -131.692 196.842 -1257.03 PRESSAVG: 2198900 427.955 -55.1632 16.0828 -55.1632 685.16 -6.76413 33.7475 9.66272 -1169.86 GPRESSAVG: 2198900 429.17 -56.9176 16.2922 -50.5094 686.257 -5.64347 35.3674 14.9705 -1170.78 ENERGY: 2198900 6302.6645 12276.3154 5014.0360 257.8171 -113266.5469 1209.2180 5.0648 0.0000 35241.7576 -52959.6735 308.7664 -88201.4311 -52774.8728 309.7448 -12013.2951 -60.1572 457219.6077 -18.9156 -18.4504 SMD 2199000 -17.069 -6.61714 -16.4619 0 0 -52.1293 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2199000 -11937.8 429.787 470.903 429.787 -11786.8 -189.347 484.908 -173.039 -13098.3 GPRESSURE: 2199000 389.335 353.748 -41.2734 452.969 370.708 -288.36 103.075 -269.229 -1318.09 PRESSAVG: 2199000 460.599 -34.9835 91.0739 -34.9835 562.129 -45.1465 110.976 -23.9771 -1012.27 GPRESSAVG: 2199000 460.565 -45.362 96.3671 -39.5741 570.604 -45.6869 120.79 -16.366 -1006.42 TIMING: 2199000 CPU: 21557.8, 0.0229177/step Wall: 21557.8, 0.0229177/step, 32.2122 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2199000 6273.8752 12336.9899 5010.1928 255.3332 -113204.6157 1113.8090 3.0783 0.0000 35243.3980 -52967.9393 308.7807 -88211.3373 -52783.3052 309.0456 -12274.3049 -186.0169 457478.5538 3.4862 8.2481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2199000 WRITING COORDINATES TO DCD FILE AT STEP 2199000 WRITING COORDINATES TO RESTART FILE AT STEP 2199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2199000 FINISHED WRITING RESTART VELOCITIES SMD 2199100 -17.4152 -6.5735 -16.9692 0 -0 123.756 PRESSURE: 2199100 -12433.5 -408.937 280.36 -408.937 -12037.2 70.8747 291.7 87.4014 -13168 GPRESSURE: 2199100 497.17 -151.942 -70.8732 -126.595 654.396 -157.69 -217.223 -40.243 -1303.02 PRESSAVG: 2199100 450.798 3.79351 -45.3468 3.79351 625.943 -86.7003 -32.7523 -72.3512 -1100.51 GPRESSAVG: 2199100 451.98 16.1134 -62.556 6.89217 632.179 -81.0226 -36.7935 -69.0269 -1105.03 ENERGY: 2199100 6327.2930 12248.3635 4982.2903 231.5798 -113435.4368 1264.9294 2.7637 0.0000 35445.5363 -52932.6807 310.5517 -88378.2170 -52749.7399 309.4398 -12546.2617 -50.4851 457101.6082 -7.9212 -6.9567 SMD 2199200 -17.6654 -6.03999 -16.066 0 0 -190.367 PRESSURE: 2199200 -11848.5 -300.935 -6.96841 -300.935 -11689.8 -232.258 27.4046 -218.568 -13774.1 GPRESSURE: 2199200 396.538 -168.457 91.3076 -122.291 702.448 -120.493 59.2426 -126.04 -1521.57 PRESSAVG: 2199200 565.911 39.4031 -79.5464 39.4031 634.609 -75.9716 -59.08 -61.9913 -1095.72 GPRESSAVG: 2199200 564.527 36.7813 -74.0262 30.1903 618.07 -77.2342 -64.1941 -66.0155 -1095.51 ENERGY: 2199200 6371.6696 12390.1324 4976.7944 242.3499 -113420.9691 1247.2153 3.1853 0.0000 35204.5590 -52985.0632 308.4405 -88189.6223 -52804.1181 309.6710 -12437.4831 -140.8622 457242.2572 34.9339 29.0297 LDB: ============= START OF LOAD BALANCING ============== 21570 LDB: ============== END OF LOAD BALANCING =============== 21570 SMD 2199300 -17.4195 -5.48561 -15.8993 0 0 -248.644 PRESSURE: 2199300 -11513.9 357.794 216.651 357.794 -11328.7 -149.157 235.483 -146.695 -13745.4 GPRESSURE: 2199300 651.173 126.879 89.4793 442.525 723.528 -319.933 118.457 -227.696 -1454.83 PRESSAVG: 2199300 455.713 -46.7625 52.5559 -46.7625 663.423 -88.3886 67.1713 -74.9772 -1222.04 GPRESSAVG: 2199300 451.595 -46.9906 60.8352 -30.4778 662.97 -90.7545 65.5283 -78.5601 -1211.77 ENERGY: 2199300 6314.7816 12213.1788 4987.1584 256.8583 -113488.1049 1382.0260 1.7107 0.0000 35344.1986 -52988.1925 309.6639 -88332.3911 -52802.2444 309.3121 -12196.0147 -26.7102 456001.0311 -34.3015 -32.4008 LDB: ============= START OF LOAD BALANCING ============== 21572.3 LDB: TIME 21572.3 LOAD: AVG 1.51431 MAX 1.5551 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23039 LDB: TIME 21572.3 LOAD: AVG 1.51431 MAX 1.5551 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23039 LDB: ============== END OF LOAD BALANCING =============== 21572.3 SMD 2199400 -17.1326 -5.41704 -16.0088 0 0 -210.923 PRESSURE: 2199400 -11498.4 -23.2242 321.717 -23.2242 -11200.5 43.8756 328.513 49.0208 -13319.5 GPRESSURE: 2199400 562.656 -76.6812 333.428 -164.109 832.02 9.0905 100.971 215.644 -1409.62 PRESSAVG: 2199400 491.068 114.662 12.2228 114.662 757.488 -48.6249 25.3073 -43.2549 -1221.18 GPRESSAVG: 2199400 493.104 107.6 12.4376 109.069 753.052 -58.2836 22.3257 -45.4963 -1228.16 ENERGY: 2199400 6315.7881 12388.4320 4994.1601 257.8728 -113536.2198 1292.8355 2.0820 0.0000 35268.6312 -53016.4181 309.0018 -88285.0493 -52834.5825 309.8054 -12006.1417 -4.9814 455723.1855 9.1261 5.9978 SMD 2199500 -17.1089 -5.25626 -16.3854 0 0 -80.4536 PRESSURE: 2199500 -11371.8 86.038 -41.7341 86.038 -11790.1 -309.906 -31.8529 -308.002 -12936.9 GPRESSURE: 2199500 577.272 -123.529 -22.9178 138.705 406.787 -148.325 -29.5641 -122.833 -987.961 PRESSAVG: 2199500 498.879 9.36706 43.7916 9.36706 634.215 -177.458 52.8923 -176.287 -1105.33 GPRESSAVG: 2199500 505.908 9.37312 29.8101 8.48183 637.439 -164.214 60.9996 -182.646 -1108.71 ENERGY: 2199500 6501.8296 12254.6386 4973.5554 263.3287 -113505.3301 1252.1829 2.6871 0.0000 35219.8517 -53037.2562 308.5744 -88257.1079 -52860.3178 310.2269 -12032.9034 -1.3008 455183.1100 9.2546 11.5446 SMD 2199600 -17.0099 -5.02224 -16.7495 0 -0 45.6849 PRESSURE: 2199600 -11606.9 -64.5062 295.35 -64.5062 -11284 -196.795 304.955 -183.705 -13124 GPRESSURE: 2199600 761.013 -20.565 116.105 111.706 770.735 -104.438 199.53 43.2818 -1076.19 PRESSAVG: 2199600 521.854 -16.3318 36.7308 -16.3318 665.603 -146.87 54.6281 -141.223 -1192 GPRESSAVG: 2199600 520.041 -10.1337 46.4594 -21.5646 674.883 -150.788 51.3246 -132.936 -1181.89 ENERGY: 2199600 6408.2477 12233.3459 5001.6226 252.5684 -113339.0969 1204.6294 1.8980 0.0000 35119.0811 -53117.7037 307.6915 -88236.7848 -52934.5447 309.1075 -12004.9677 151.8531 455916.0618 -1.5138 4.3451 SMD 2199700 -16.9534 -5.1296 -16.4884 0 0 -45.3671 PRESSURE: 2199700 -12037.4 58.8711 122.993 58.8711 -11394.5 -499.532 133.307 -488.905 -13165 GPRESSURE: 2199700 658.41 61.2565 6.11902 160.024 670.218 -183.958 -45.0637 -94.1878 -1222.88 PRESSAVG: 2199700 538.411 -56.7104 -27.108 -56.7104 652.684 -233.04 -16.8771 -220.411 -1202.72 GPRESSAVG: 2199700 545.974 -54.5513 -29.7034 -51.8342 647.416 -227.864 -9.43397 -220.19 -1204.58 ENERGY: 2199700 6374.2396 12139.7468 4994.8166 240.8092 -113477.0914 1222.4057 1.9220 0.0000 35366.0362 -53137.1153 309.8552 -88503.1514 -52958.8508 308.4312 -12198.9680 35.2485 455580.9147 -3.8754 -3.7288 SMD 2199800 -16.5817 -4.95958 -16.2127 0 0 -141.488 PRESSURE: 2199800 -12073.2 176.305 -267.906 176.305 -11725.4 -273.285 -247.101 -262.574 -13679.1 GPRESSURE: 2199800 324.891 65.7342 -164.046 35.1409 635.323 -179.286 -76.3091 -181.543 -1695.17 PRESSAVG: 2199800 628.235 -15.8789 49.1427 -15.8789 667.583 -190.726 65.611 -179.933 -1225.58 GPRESSAVG: 2199800 622.921 -13.2284 53.1539 -9.13805 664.75 -183.784 60.4574 -186.154 -1224.64 ENERGY: 2199800 6386.1380 12286.6178 5031.0675 247.7816 -113396.8906 1178.0480 3.4631 0.0000 35078.4347 -53185.3400 307.3354 -88263.7747 -53006.1585 310.0078 -12492.5898 -244.9851 456415.1163 23.4110 21.0121 SMD 2199900 -16.5925 -5.01574 -16.4028 0 0 -75.7886 PRESSURE: 2199900 -12327.7 -265.234 139.018 -265.234 -11438.4 -384.318 149.296 -367.683 -13168.3 GPRESSURE: 2199900 353.593 -277.854 52.4882 -80.8907 767.119 -234.878 126.43 -59.3816 -995.958 PRESSAVG: 2199900 454.384 49.0315 32.2398 49.0315 705.001 -87.4655 47.9575 -72.5371 -1147.44 GPRESSAVG: 2199900 451.918 45.0165 37.0682 44.6168 709.716 -92.9708 50.2909 -68.3823 -1153 ENERGY: 2199900 6347.9443 12182.9887 5048.2863 243.4405 -113423.8965 1204.8813 2.4023 0.0000 35239.0808 -53154.8723 308.7429 -88393.9531 -52969.6770 308.9906 -12311.4698 41.5849 455716.3235 3.9830 2.8784 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2200000 -17.0483 -5.44419 -16.8357 0 -0 74.2323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2200000 -11987.2 -142.45 227.38 -142.45 -11151.5 -93.0817 236.362 -74.343 -13466.1 GPRESSURE: 2200000 515.722 -177.238 -59.3008 20.0906 1123.14 -71.7578 -22.9468 -29.0818 -1335.89 PRESSAVG: 2200000 394.391 -0.395822 -31.3366 -0.395822 742.29 -143.963 -20.3792 -126.753 -1216.42 GPRESSAVG: 2200000 391.352 -1.30572 -36.2888 -3.3405 749.031 -146.081 -27.2114 -120.125 -1220.24 TIMING: 2200000 CPU: 21580.8, 0.0229847/step Wall: 21580.8, 0.0229847/step, 32.2999 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200000 6400.1109 12208.0005 4985.5335 254.0349 -113334.7137 1196.2715 3.7991 0.0000 35167.1768 -53119.7864 308.1129 -88286.9632 -52937.9799 308.9120 -12201.5785 100.9919 454553.8065 -26.5797 -26.6179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200000 WRITING COORDINATES TO DCD FILE AT STEP 2200000 WRITING COORDINATES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART VELOCITIES SMD 2200100 -17.5149 -5.70048 -16.9133 0 -0 100.843 PRESSURE: 2200100 -11653.7 -327.923 -79.967 -327.923 -11130 126.157 -72.1369 132.529 -13106.4 GPRESSURE: 2200100 470.78 -77.2731 -71.0674 -128.632 953.582 165.429 -32.2325 204.284 -1064.14 PRESSAVG: 2200100 465.826 -59.4413 -125.186 -59.4413 788.629 -51.9232 -114.764 -38.5206 -1269.09 GPRESSAVG: 2200100 470.136 -55.0067 -120.983 -42.3574 770.82 -55.5699 -115.687 -45.9054 -1270.52 ENERGY: 2200100 6377.9881 12199.5159 4998.3954 248.9184 -113266.7894 1086.5447 3.2727 0.0000 35282.0528 -53070.1015 309.1194 -88352.1543 -52888.9044 309.0221 -11963.3484 120.0744 455339.3332 -4.8773 -9.8564 SMD 2200200 -17.6313 -6.31691 -17.0944 0 -0 163.423 PRESSURE: 2200200 -12109.6 -70.4425 -169.633 -70.4425 -12024.4 -155.852 -163.691 -145.671 -13454.4 GPRESSURE: 2200200 30.6292 36.238 -106.213 -199.872 278.671 -146.828 -20.4864 -5.79945 -1563.38 PRESSAVG: 2200200 485.199 29.7486 52.7428 29.7486 694.859 8.6956 58.9916 15.7799 -1097.31 GPRESSAVG: 2200200 485.837 23.251 56.879 13.9597 704.764 11.4287 54.2917 18.3736 -1096.58 ENERGY: 2200200 6317.4720 12355.3400 4933.6274 268.4780 -113135.5731 922.2036 2.5207 0.0000 35171.5503 -53164.3811 308.1512 -88335.9314 -52979.5788 309.4647 -12529.4742 -418.0262 455674.0037 27.5833 31.3405 SMD 2200300 -17.5341 -5.68123 -16.8887 0 -0 91.5928 PRESSURE: 2200300 -11103.1 -274.264 -197.549 -274.264 -11530.1 -96.8825 -180.583 -99.8007 -13173 GPRESSURE: 2200300 969.404 135.785 -315.233 -96.8934 789.732 68.2259 -258.604 5.59287 -1152.2 PRESSAVG: 2200300 485.883 -29.2498 5.49552 -29.2498 742.001 -41.2024 21.3418 -36.1201 -1188.49 GPRESSAVG: 2200300 489.486 -32.5426 -4.77685 -26.177 740.311 -33.6702 27.1694 -44.843 -1186.82 ENERGY: 2200300 6300.3836 12326.0624 5022.4577 256.2815 -113300.6738 1121.6150 2.7624 0.0000 35189.7872 -53081.3243 308.3110 -88271.1114 -52900.2441 309.7001 -11935.4123 202.3119 454520.0688 13.1297 14.3263 SMD 2200400 -17.3633 -5.47785 -16.565 0 0 -21.1971 PRESSURE: 2200400 -11537.7 -39.1044 70.35 -39.1044 -11302.2 238.309 78.7794 246.305 -13115.9 GPRESSURE: 2200400 676.773 170.502 -34.7414 108.932 822.333 315.189 -37.3966 141.977 -1094.67 PRESSAVG: 2200400 608.512 58.1628 30.1466 58.1628 627.215 -66.9334 45.8245 -62.5392 -1255.17 GPRESSAVG: 2200400 608.261 63.7301 34.3721 38.3674 628.861 -78.4705 44.7423 -41.0751 -1255.21 ENERGY: 2200400 6343.9520 12371.2602 4979.6748 263.3824 -113539.7113 1270.5152 2.5528 0.0000 35308.2558 -53000.1179 309.3490 -88308.3737 -52809.3231 309.9913 -11985.2832 134.8109 455413.4582 -6.4814 -6.0287 SMD 2200500 -17.4718 -5.40269 -16.592 0 0 -12.1502 PRESSURE: 2200500 -12756.9 -277.016 -16.2839 -277.016 -11764.6 215.358 19.6571 212.984 -14224.7 GPRESSURE: 2200500 -372.17 82.1642 -76.7727 -124.556 51.0896 152.804 -4.44676 160.802 -1986.22 PRESSAVG: 2200500 415.535 47.1935 85.4687 47.1935 739.718 14.2077 103.414 16.4659 -1114.35 GPRESSAVG: 2200500 412.465 44.9213 81.6846 67.3086 728.735 33.4116 112.508 5.11703 -1104.82 ENERGY: 2200500 6433.4040 12279.1340 4978.7237 250.6692 -113094.8199 884.0921 2.9113 0.0000 35294.1312 -52971.7543 309.2252 -88265.8855 -52786.9249 309.8865 -12915.3877 -769.1011 456533.3118 13.6348 12.1268 SMD 2200600 -17.2363 -5.19119 -16.6998 0 -0 24.9513 PRESSURE: 2200600 -11623.8 -106.59 -70.3688 -106.59 -11554.2 244.685 -50.0764 250.507 -12952.8 GPRESSURE: 2200600 632.097 -123.295 51.7072 92.916 557.798 41.2825 125.557 168.57 -968.72 PRESSAVG: 2200600 428.734 101.198 57.2309 101.198 597.68 96.4306 78.4039 103.837 -1036.4 GPRESSAVG: 2200600 429.905 91.7053 53.1716 99.6782 607.62 81.5592 90.5071 88.807 -1041.86 ENERGY: 2200600 6313.6471 12219.3093 4961.9349 250.9536 -113486.1388 1316.2080 3.6244 0.0000 35425.6099 -52994.8517 310.3772 -88420.4616 -52808.5623 310.0603 -12043.6060 73.7248 455317.6607 -3.3298 -1.4440 SMD 2200700 -17.1042 -5.35589 -16.7353 0 -0 36.9348 PRESSURE: 2200700 -11670.9 -286.612 -249.074 -286.612 -11379.9 -258.839 -235.711 -259.656 -12673.2 GPRESSURE: 2200700 874.906 38.0977 -21.189 -131.946 829.804 -143.362 -182.443 -120.264 -729.893 PRESSAVG: 2200700 465.947 56.7306 -15.2344 56.7306 676.147 -83.4879 1.58772 -79.7279 -1113.77 GPRESSAVG: 2200700 461.312 66.4945 -5.85732 53.4449 680.445 -79.376 -17.9592 -65.2856 -1116.98 ENERGY: 2200700 6343.1443 12281.4178 4975.9280 228.3960 -113618.5647 1343.9148 2.6607 0.0000 35360.9025 -53082.2006 309.8102 -88443.1031 -52898.2638 310.1889 -11907.9908 324.9391 455144.0800 9.4418 8.2601 SMD 2200800 -17.0334 -5.79298 -16.69 0 -0 20.8583 PRESSURE: 2200800 -11620.7 -129.405 3.14605 -129.405 -11509.7 -348.814 20.5572 -345.817 -12492.8 GPRESSURE: 2200800 859.85 174.689 14.3087 192.117 882.149 -154.852 63.8782 -210.902 -564.219 PRESSAVG: 2200800 571.681 104.334 -49.91 104.334 652.162 -99.4926 -33.5089 -100.872 -1204.69 GPRESSAVG: 2200800 573.045 102.354 -50.9346 94.7327 641.937 -104.624 -26.1129 -99.6605 -1197.44 ENERGY: 2200800 6337.7491 12314.9005 4992.2292 239.5662 -113629.6374 1269.3392 2.7227 0.0000 35333.0539 -53140.0765 309.5662 -88473.1304 -52959.4369 309.6969 -11874.3738 392.5932 454987.4758 6.3854 5.8484 SMD 2200900 -17.3182 -6.23018 -16.6589 0 -0 9.70362 PRESSURE: 2200900 -11339.8 164.898 214.989 164.898 -11275.5 -19.8869 228.938 -15.8651 -13145.9 GPRESSURE: 2200900 986.5 211.741 48.5336 249.487 903.624 -100.367 172.251 -5.79295 -955.389 PRESSAVG: 2200900 664.621 113.65 88.6859 113.65 608.107 -74.6028 103.499 -72.5841 -1156.66 GPRESSAVG: 2200900 667.699 112.446 89.2067 121.067 609.157 -67.1143 99.565 -83.2932 -1159.96 ENERGY: 2200900 6387.5154 12306.5343 4948.5320 238.9112 -113561.9411 1382.6328 2.2947 0.0000 35060.0155 -53235.5052 307.1741 -88295.5207 -53058.6358 309.0435 -11920.3822 311.5784 455028.2220 38.6887 38.9656 SMD 2201000 -17.5916 -5.76667 -16.1429 0 0 -169.921 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2201000 -11542.1 -85.0693 331.563 -85.0693 -11646.3 -9.5333 352.955 -0.877549 -13219.7 GPRESSURE: 2201000 350.094 5.18051 261.858 -111.319 404.525 23.7975 342.078 -93.931 -1053.2 PRESSAVG: 2201000 612.029 140.088 86.9046 140.088 568.46 -106.52 109.189 -102.229 -1203.37 GPRESSAVG: 2201000 605.587 150.198 86.4755 146.349 571.741 -115.608 107.044 -96.9481 -1203.13 TIMING: 2201000 CPU: 21603.8, 0.0230683/step Wall: 21603.8, 0.0230683/step, 32.411 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2201000 6376.5357 12311.6860 4977.8967 245.0405 -113281.7710 1045.7528 2.9566 0.0000 35028.6178 -53293.2848 306.8990 -88321.9026 -53107.3164 308.5984 -12136.0287 -99.5288 456368.4464 -7.6268 -8.6016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2201000 WRITING COORDINATES TO DCD FILE AT STEP 2201000 WRITING COORDINATES TO RESTART FILE AT STEP 2201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2201000 FINISHED WRITING RESTART VELOCITIES SMD 2201100 -17.5567 -5.53315 -15.8238 0 0 -281.117 PRESSURE: 2201100 -11587 -296.124 256.268 -296.124 -11647.7 116.876 295.582 117.584 -13495.7 GPRESSURE: 2201100 751.491 -162.904 315.279 -394.054 455.387 92.1747 163.243 40.5848 -1229.9 PRESSAVG: 2201100 685.02 -28.6522 21.3787 -28.6522 494.081 -109.585 50.0151 -102.41 -1253.73 GPRESSAVG: 2201100 688.371 -39.8431 26.5848 -28.942 493.569 -109.792 45.8918 -87.2993 -1248.59 ENERGY: 2201100 6283.8500 12388.2675 4969.1780 233.1698 -113561.9515 1182.6323 3.3203 0.0000 35235.3694 -53266.1641 308.7104 -88501.5335 -53081.7732 308.5352 -12243.4877 -7.6727 456695.0600 -24.8755 -22.2169 SMD 2201200 -17.1001 -5.7331 -15.9013 0 0 -254.546 PRESSURE: 2201200 -11368.9 -229.683 382.482 -229.683 -11531.2 -121.65 407.157 -105.715 -13118.9 GPRESSURE: 2201200 633.328 -77.3488 235.263 -121.696 483.854 12.6019 307.68 -86.0871 -1051.65 PRESSAVG: 2201200 490.721 26.2498 104.324 26.2498 550.306 -99.0707 133.517 -92.965 -1082.54 GPRESSAVG: 2201200 492.027 32.8005 102.272 30.661 539.988 -94.1825 138.383 -103.487 -1082.26 ENERGY: 2201200 6394.9297 12286.8642 4929.7540 246.9177 -113432.8461 1133.4430 2.8534 0.0000 35132.8041 -53305.2800 307.8118 -88438.0841 -53123.7332 308.5108 -12006.3212 21.8450 457519.7593 -13.8390 -16.7487 SMD 2201300 -17.0646 -5.91568 -15.8578 0 0 -270.001 PRESSURE: 2201300 -11747.7 -61.7809 -197.166 -61.7809 -11764.9 35.6357 -175.577 54.9369 -13753 GPRESSURE: 2201300 574.603 144.919 -128.682 106.378 517.384 -15.6407 -179.348 -2.09911 -1665.17 PRESSAVG: 2201300 609.68 76.1142 10.9365 76.1142 642.486 -79.2918 33.0264 -62.1091 -1153.3 GPRESSAVG: 2201300 610.267 70.4037 -0.219184 75.9774 656.287 -76.0155 37.6747 -66.5615 -1169.09 ENERGY: 2201300 6380.1938 12304.8184 4979.5326 250.9749 -113362.6482 1182.3523 2.4513 0.0000 35062.5528 -53199.7721 307.1963 -88262.3250 -53016.5550 308.7545 -12421.8568 -191.0612 456748.3005 32.9551 32.4890 SMD 2201400 -17.1628 -5.84865 -16.5188 0 0 -40.7285 PRESSURE: 2201400 -11606.2 -199.675 98.8531 -199.675 -11486 87.6872 121.978 108.923 -13236.7 GPRESSURE: 2201400 633.129 115.333 16.6234 -144.746 699.464 -184.846 135.933 -51.266 -1246.69 PRESSAVG: 2201400 620.778 -5.09422 77.7589 -5.09422 675.504 -106.406 100.796 -87.5135 -1345.62 GPRESSAVG: 2201400 617.257 -3.15485 77.615 -13.7046 684.34 -117.186 87.2046 -79.1146 -1341.98 ENERGY: 2201400 6266.2507 12262.6569 4911.7872 269.3934 -113512.1936 1173.4732 3.6647 0.0000 35400.6538 -53224.3137 310.1585 -88624.9675 -53033.6443 308.7605 -12109.6372 28.6350 457456.5814 -16.4443 -13.4594 SMD 2201500 -17.2631 -6.20505 -16.6528 0 -0 5.47903 PRESSURE: 2201500 -12000.2 -153.44 -78.4692 -153.44 -11703.7 -80.2813 -52.2712 -50.8382 -13400.7 GPRESSURE: 2201500 266.206 70.3077 -246.836 114.638 469.973 16.8891 -80.5267 -56.6378 -1466.67 PRESSAVG: 2201500 548.879 -81.2639 -28.7811 -81.2639 638.362 -91.4937 -1.94227 -69.4321 -1124.72 GPRESSAVG: 2201500 550.561 -77.9765 -22.4077 -71.0069 623.258 -85.2231 4.4854 -73.2503 -1118.77 ENERGY: 2201500 6397.5912 12244.8946 4955.9930 252.0836 -113748.6390 1434.7169 5.6776 0.0000 35253.8760 -53203.8059 308.8725 -88457.6820 -53013.3619 309.0184 -12368.1936 -243.4975 457134.4420 20.8400 18.3510 SMD 2201600 -17.4834 -6.16982 -16.3082 0 0 -114.579 PRESSURE: 2201600 -11598.1 -58.5589 65.2531 -58.5589 -12075.4 -155.756 83.5315 -127.965 -13085.7 GPRESSURE: 2201600 568.122 -25.4964 -144.511 76.6406 238.037 -176.414 -230.138 -231.081 -1287.03 PRESSAVG: 2201600 463.34 22.8658 -51.8553 22.8658 572.228 -115.274 -30.7586 -85.4629 -1105.49 GPRESSAVG: 2201600 464.358 9.76682 -48.4723 15.3675 576.729 -120.393 -30.0467 -82.5625 -1108.61 ENERGY: 2201600 6381.7087 12294.4266 4986.0092 246.8028 -113371.0508 1142.9848 3.4731 0.0000 35157.4524 -53158.1931 308.0277 -88315.6455 -52971.4576 308.3743 -12253.0888 -160.2909 457573.8444 -23.3087 -22.5071 SMD 2201700 -17.4482 -5.27366 -15.8603 0 0 -270.523 PRESSURE: 2201700 -11223.2 -156.35 352.614 -156.35 -11846.7 -56.8178 372.882 -43.5689 -13079.7 GPRESSURE: 2201700 813.478 20.436 119.679 -129.549 716.784 -194.725 164.487 -79.2847 -1008.95 PRESSAVG: 2201700 382.833 5.76503 -35.8012 5.76503 570.213 -34.6301 -16.4646 -14.5469 -1035.2 GPRESSAVG: 2201700 386.473 12.023 -34.5818 8.23517 572.334 -36.3025 -17.0644 -8.18539 -1032.4 ENERGY: 2201700 6426.7712 12246.4227 5009.3223 247.3035 -113725.0639 1512.1224 1.9729 0.0000 35138.2825 -53142.8664 307.8598 -88281.1489 -52961.9821 308.3769 -12049.8558 173.7695 456998.4615 -27.3854 -24.5301 SMD 2201800 -16.7805 -4.83135 -15.7561 0 0 -307.074 PRESSURE: 2201800 -11672.7 58.2511 248.185 58.2511 -12045.9 -157.211 266.748 -148.808 -13335.4 GPRESSURE: 2201800 522.427 62.6048 152.144 93.0053 351.528 -256.911 231.234 -234.636 -1334.45 PRESSAVG: 2201800 550.509 -22.9838 -46.751 -22.9838 613.588 -39.8231 -27.4703 -26.8175 -1125.6 GPRESSAVG: 2201800 546.758 -23.9031 -53.682 -35.948 608.595 -35.9324 -16.4316 -20.1564 -1126.8 ENERGY: 2201800 6403.6848 12266.8703 4956.6171 255.1049 -113644.2823 1353.7372 1.6418 0.0000 35274.0558 -53132.5704 309.0493 -88406.6262 -52946.5610 308.6207 -12351.3163 -153.4978 456643.4182 12.8315 9.5190 SMD 2201900 -16.6129 -4.29397 -15.9731 0 0 -232.04 PRESSURE: 2201900 -11976 207.376 204.989 207.376 -11767 110.141 221.58 124.006 -13417.8 GPRESSURE: 2201900 422.224 500.398 116.945 121.108 670.272 98.4743 176.331 24.1593 -1289.27 PRESSAVG: 2201900 571.509 12.2958 -59.3519 12.2958 651.827 -83.3705 -42.9323 -71.0637 -1248.68 GPRESSAVG: 2201900 571.058 21.2858 -48.7555 17.3151 659.071 -84.8216 -46.5948 -81.5236 -1252.99 ENERGY: 2201900 6361.2937 12286.9073 5003.8523 242.4286 -113218.5949 1075.4623 2.4517 0.0000 35083.1572 -53163.0418 307.3768 -88246.1990 -52982.0577 308.1704 -12386.9398 -65.5911 457158.0923 -8.4481 -7.6214 SMD 2202000 -17.1197 -4.55646 -16.416 0 0 -78.5013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2202000 -12706.4 324.028 45.9622 324.028 -11818.6 -217.492 66.975 -204.663 -13346.9 GPRESSURE: 2202000 -43.3317 252.864 150.917 219.805 489.443 -118.36 -18.1084 -175.796 -1449.13 PRESSAVG: 2202000 619.617 -41.8217 20.0275 -41.8217 569.207 -117.699 41.5236 -107.081 -1159.14 GPRESSAVG: 2202000 624.654 -40.8858 16.2781 -31.0961 563.303 -121.427 34.4365 -106.236 -1161 TIMING: 2202000 CPU: 21626.8, 0.0229969/step Wall: 21626.8, 0.0229969/step, 32.3042 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2202000 6300.3932 12279.1030 4960.7409 260.8403 -113452.0399 1298.2630 1.9663 0.0000 35232.8347 -53117.8986 308.6882 -88350.7332 -52932.2871 308.1670 -12623.9390 -334.3399 457015.2718 9.8960 8.9860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2202000 WRITING COORDINATES TO DCD FILE AT STEP 2202000 WRITING COORDINATES TO RESTART FILE AT STEP 2202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2202000 FINISHED WRITING RESTART VELOCITIES SMD 2202100 -17.2619 -4.99327 -16.5076 0 0 -47.0299 PRESSURE: 2202100 -11570.4 24.3302 341.952 24.3302 -11708.9 -172.811 365.949 -146.973 -13376.7 GPRESSURE: 2202100 654.827 -61.8842 134.881 92.6787 377.874 66.7619 3.74346 -12.1213 -1248.94 PRESSAVG: 2202100 696.297 76.2251 64.3504 76.2251 522.418 -22.4829 87.8629 -1.05432 -1242.75 GPRESSAVG: 2202100 688.268 72.7812 61.6527 65.4678 521.797 -18.8645 78.6025 1.49809 -1241.14 ENERGY: 2202100 6297.2411 12358.3299 4982.5398 246.1835 -113396.0576 1202.2731 4.0232 0.0000 35152.5672 -53152.8997 307.9849 -88305.4669 -52973.5366 309.1951 -12218.6493 -72.0789 456898.5160 -8.0116 -10.3578 SMD 2202200 -16.9891 -5.35365 -16.2487 0 0 -137.329 PRESSURE: 2202200 -11369.9 -313.781 377.39 -313.781 -10764.2 129.764 402.356 150.872 -12999.2 GPRESSURE: 2202200 808.326 -112.052 314.569 25.5069 1221.75 146.657 36.4297 223.353 -631.918 PRESSAVG: 2202200 665.657 -9.95786 61.6254 -9.95786 685.428 -19.2205 85.8425 6.26333 -1341.61 GPRESSAVG: 2202200 666.644 -12.9897 54.2858 2.27231 687.386 -19.0594 82.7922 -2.62476 -1333.79 ENERGY: 2202200 6338.8368 12273.3528 4951.1008 250.2892 -113602.5260 1556.4764 4.0322 0.0000 35133.4793 -53094.9586 307.8177 -88228.4379 -52905.7871 308.7081 -11711.0937 466.0526 455769.2320 3.1593 6.7474 SMD 2202300 -16.582 -5.47669 -16.3166 0 0 -114.069 PRESSURE: 2202300 -11625.7 -300.532 -98.8114 -300.532 -11665.8 139.317 -74.548 158.426 -13887.8 GPRESSURE: 2202300 444.121 19.5366 -143.636 -89.2199 112.468 18.3484 -41.9503 204.823 -1727.36 PRESSAVG: 2202300 637.306 -56.3885 12.2031 -56.3885 655.934 25.205 40.2586 43.5036 -1260.02 GPRESSAVG: 2202300 636.962 -46.6706 19.2139 -55.9066 661.543 24.4713 52.0934 47.4792 -1256.4 ENERGY: 2202300 6327.7825 12422.1764 4978.7558 237.2360 -113250.7040 1042.7559 3.4262 0.0000 35149.1803 -53089.3910 307.9553 -88238.5713 -52907.0959 308.7608 -12393.1240 -390.2563 456857.9817 11.0722 14.0358 SMD 2202400 -16.3732 -4.86936 -16.5575 0 0 -30.7354 PRESSURE: 2202400 -11606.2 -176.31 -46.4057 -176.31 -11179.3 243.686 -23.4795 261.984 -12972.3 GPRESSURE: 2202400 754.616 1.61276 -37.9812 136.166 792.633 145.737 -180.81 183.686 -1058.56 PRESSAVG: 2202400 678.708 28.9707 24.9196 28.9707 573.04 -2.91799 47.0237 17.38 -1248.52 GPRESSAVG: 2202400 680.816 27.3253 29.4273 16.8342 573.422 1.96065 50.093 16.578 -1256.74 ENERGY: 2202400 6306.2507 12133.4567 4957.3945 259.7081 -113267.5149 1208.9039 3.1815 0.0000 35282.7833 -53115.8362 309.1258 -88398.6195 -52927.3999 308.6664 -11919.2753 162.8950 456775.9754 1.0752 -0.8344 SMD 2202500 -16.5846 -4.2312 -16.3869 0 0 -90.3523 PRESSURE: 2202500 -12142.9 -246.545 39.4931 -246.545 -12176.2 -338.243 53.1506 -324.646 -13442 GPRESSURE: 2202500 401.198 54.708 -43.8253 94.3454 251.973 -215.167 -68.1319 -226.195 -1252.63 PRESSAVG: 2202500 620.793 -25.0074 -5.71782 -25.0074 623.516 -56.3467 10.2347 -41.2751 -1261.78 GPRESSAVG: 2202500 621.348 -35.5089 -8.76066 -10.9644 624.095 -57.7388 5.33168 -35.5497 -1249.48 ENERGY: 2202500 6362.8207 12296.4222 5002.5456 239.4263 -113075.8049 1048.8050 1.5688 0.0000 35012.8949 -53111.3214 306.7612 -88124.2163 -52929.4485 308.1208 -12587.0569 -199.8196 457033.3661 -5.8236 -1.3457 SMD 2202600 -17.0445 -4.37162 -16.6138 0 0 -11.8825 PRESSURE: 2202600 -11728.8 -178.481 -6.07688 -178.481 -11486.5 107.143 17.5951 116.094 -13327.4 GPRESSURE: 2202600 359.353 -70.9794 -100.916 -10.112 949.968 250.706 -59.9097 84.0905 -1175.02 PRESSAVG: 2202600 613.915 -42.0163 4.85783 -42.0163 614.11 -83.3861 24.8117 -72.376 -1184.96 GPRESSAVG: 2202600 611.898 -43.0059 5.94905 -41.8366 619.535 -87.9284 23.8361 -82.8684 -1193.65 ENERGY: 2202600 6342.0904 12328.2218 4975.9151 272.9146 -113498.3795 1423.9054 2.9485 0.0000 35046.7057 -53105.6781 307.0574 -88152.3838 -52927.7605 307.9237 -12180.9029 44.7679 456978.9499 14.3543 12.5961 SMD 2202700 -16.6942 -4.28961 -16.404 0 0 -85.0999 PRESSURE: 2202700 -11526.8 85.2922 241.161 85.2922 -11984.8 -210.525 255.604 -203.946 -13573 GPRESSURE: 2202700 506.389 -38.0692 175.068 203.685 448.625 -208.355 223.404 -226.474 -1519.56 PRESSAVG: 2202700 649.008 -17.4609 103.843 -17.4609 588.254 -114.595 120.424 -104.197 -1192.65 GPRESSAVG: 2202700 639.909 -20.9749 105.203 -23.014 588.26 -107.616 124.841 -99.3875 -1198.82 ENERGY: 2202700 6236.3348 12223.1496 4956.8921 242.0851 -113057.1392 1188.3537 1.7085 0.0000 35064.8904 -53143.7250 307.2168 -88208.6154 -52962.2333 308.2189 -12361.5554 -188.1829 457370.3235 14.8696 9.7835 SMD 2202800 -16.7945 -4.23826 -16.3137 0 0 -116.839 PRESSURE: 2202800 -11556.2 14.6582 38.5654 14.6582 -12033.1 88.9454 54.1886 98.1919 -13517.8 GPRESSURE: 2202800 685.864 47.1449 98.1286 -39.7534 502.672 38.4853 26.9052 -110.996 -1140.22 PRESSAVG: 2202800 628.143 -27.6352 -1.20497 -27.6352 588.525 -62.1555 12.714 -54.8225 -1204.47 GPRESSAVG: 2202800 640.774 -29.3383 -7.84463 -31.217 576.767 -69.1809 4.06691 -61.3829 -1199.45 ENERGY: 2202800 6386.3202 12237.9299 4964.6006 242.6121 -113643.9561 1341.9827 1.8718 0.0000 35325.0621 -53143.5766 309.4962 -88468.6388 -52953.8086 308.0754 -12369.0367 16.1048 456007.1008 4.0643 6.0312 SMD 2202900 -16.921 -4.64219 -16.0718 0 0 -201.197 PRESSURE: 2202900 -11511.8 -20.3226 -6.54946 -20.3226 -11902.6 -10.4674 10.4909 -3.61081 -13535.6 GPRESSURE: 2202900 727.274 -13.4685 -108.1 -27.6657 260.092 81.061 105.519 -6.57156 -1523.79 PRESSAVG: 2202900 682.604 48.816 -3.64805 48.816 596.433 -16.1076 17.9982 -11.9102 -1290.88 GPRESSAVG: 2202900 686.38 50.96 -1.98499 38.0852 590.812 -8.55198 19.0835 -3.42116 -1291.85 ENERGY: 2202900 6373.5667 12254.3717 4996.8977 243.4818 -113508.2054 1273.0357 2.2912 0.0000 35228.0537 -53136.5070 308.6463 -88364.5607 -52954.0134 309.7623 -12316.6321 -178.8069 456261.8689 -3.9469 -4.8848 SMD 2203000 -16.5497 -4.95161 -16.274 0 0 -131.316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2203000 -11583.8 -228.987 -61.8233 -228.987 -12484 -95.4386 -51.4266 -78.3434 -12865.6 GPRESSURE: 2203000 519.912 -243.645 -83.0914 -152.478 -46.6025 7.15443 -12.2136 78.6539 -1118.11 PRESSAVG: 2203000 718.069 -11.9022 47.7474 -11.9022 437.503 -89.0261 64.4297 -76.2018 -1211.97 GPRESSAVG: 2203000 713.356 -8.53358 43.3515 -2.37415 451.287 -92.8758 63.2256 -73.8556 -1218.35 TIMING: 2203000 CPU: 21649.8, 0.0229218/step Wall: 21649.8, 0.0229218/step, 32.1923 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2203000 6438.6605 12221.6988 4998.4417 246.8423 -113145.2932 948.8549 2.4447 0.0000 35202.2787 -53086.0715 308.4205 -88288.3502 -52904.2101 309.0290 -12311.1422 -214.9327 457210.8627 -18.8007 -17.9036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2203000 WRITING COORDINATES TO DCD FILE AT STEP 2203000 WRITING COORDINATES TO RESTART FILE AT STEP 2203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2203000 FINISHED WRITING RESTART VELOCITIES SMD 2203100 -16.4141 -5.59365 -16.5054 0 0 -51.2705 PRESSURE: 2203100 -11555.1 -42.3953 172.267 -42.3953 -11684 -148.472 186.657 -119.053 -12823.3 GPRESSURE: 2203100 604.755 -87.8342 146.902 -66.2339 474.646 11.2671 148.993 -95.9521 -1226.38 PRESSAVG: 2203100 681.581 3.04278 62.5617 3.04278 574.404 -1.76314 75.164 22.3575 -1247.25 GPRESSAVG: 2203100 675.36 9.09562 72.5206 6.45189 573.578 -6.09798 82.6988 18.4257 -1248.97 ENERGY: 2203100 6383.9294 12337.2218 4954.2311 257.3118 -113127.8617 1142.5486 3.9576 0.0000 34921.3609 -53127.3005 305.9592 -88048.6614 -52948.9259 308.0332 -12020.7938 -48.9933 457384.2971 2.9117 -0.0117 SMD 2203200 -16.192 -5.83308 -16.2687 0 0 -133.843 PRESSURE: 2203200 -11953.7 -81.9001 272.508 -81.9001 -11760.5 105.802 293.057 126.974 -13872.2 GPRESSURE: 2203200 107.277 19.031 156.361 22.5942 389.476 162.103 8.49468 -41.1648 -2183.62 PRESSAVG: 2203200 621.7 -30.3303 77.9965 -30.3303 549.707 -73.679 93.6183 -51.2582 -1239.83 GPRESSAVG: 2203200 618.426 -33.9658 72.4471 -38.7481 544.803 -74.8928 91.6172 -57.1174 -1232.85 ENERGY: 2203200 6428.0923 12295.9769 5019.7392 253.4509 -113469.7216 1137.0903 3.4933 0.0000 35175.6358 -53156.2430 308.1870 -88331.8788 -52965.0081 308.7771 -12528.7664 -562.2891 457668.8759 -22.8065 -23.2052 LDB: ============= START OF LOAD BALANCING ============== 21661.9 LDB: ============== END OF LOAD BALANCING =============== 21661.9 SMD 2203300 -16.424 -5.84747 -16.1163 0 0 -187.142 PRESSURE: 2203300 -11377.1 -276.599 -165.026 -276.599 -11056.9 192.527 -145.137 210.522 -13249.6 GPRESSURE: 2203300 556.902 -230.925 -278.72 -183.698 888.183 91.0908 -81.8466 51.2004 -1370.12 PRESSAVG: 2203300 639.364 23.2429 39.2075 23.2429 589.632 34.6208 60.5374 57.0688 -1196.74 GPRESSAVG: 2203300 642.95 22.7254 38.5502 26.857 585.317 41.8099 55.8606 60.9193 -1192.07 ENERGY: 2203300 6360.4231 12177.1448 5021.2458 269.2455 -113274.4513 1074.1238 3.1874 0.0000 35129.7139 -53239.3671 307.7847 -88369.0809 -53052.2143 308.1571 -11894.5208 24.9883 458111.7568 10.7525 12.0672 LDB: ============= START OF LOAD BALANCING ============== 21664.2 LDB: TIME 21664.2 LOAD: AVG 1.51487 MAX 1.55008 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23236 LDB: TIME 21664.2 LOAD: AVG 1.51487 MAX 1.55008 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23236 LDB: ============== END OF LOAD BALANCING =============== 21664.2 SMD 2203400 -16.9177 -5.52098 -16.1394 0 0 -179.464 PRESSURE: 2203400 -11346 -132.53 218.151 -132.53 -12209.4 11.0405 238.552 34.5984 -13216.8 GPRESSURE: 2203400 588.648 -249.432 53.4904 -230.94 355.993 -94.3751 -44.3946 -12.8552 -1181.59 PRESSAVG: 2203400 807.227 -24.0881 50.0738 -24.0881 432.201 -0.372845 70.0292 21.8645 -1265.58 GPRESSAVG: 2203400 811.589 -29.8795 50.4043 -19.9804 441.235 -9.28099 72.9175 19.0225 -1263.2 ENERGY: 2203400 6363.9154 12208.7667 4996.8482 243.6274 -113284.8218 1218.2745 3.4816 0.0000 34953.2251 -53296.6829 306.2384 -88249.9079 -53107.9482 307.9104 -12257.3866 -78.9838 456764.8200 -8.7165 -3.4601 SMD 2203500 -16.9377 -5.59452 -16.6527 0 0 -1.50536 PRESSURE: 2203500 -11645.7 -98.6316 214.39 -98.6316 -11769 104.473 231.859 123.3 -13067.5 GPRESSURE: 2203500 741.068 -31.4823 288.337 64.1148 490.146 72.0046 85.0171 46.1456 -1146.82 PRESSAVG: 2203500 690.619 -6.58023 72.4027 -6.58023 503.567 24.3442 92.584 42.2524 -1217.96 GPRESSAVG: 2203500 689.125 -13.8789 67.3593 -6.59578 500.081 29.8657 99.6268 46.3123 -1219.19 ENERGY: 2203500 6430.2350 12189.3660 4974.2139 263.6014 -113342.2321 1117.4494 3.0964 0.0000 35065.3220 -53298.9480 307.2205 -88364.2700 -53121.9079 307.6561 -12160.7545 28.1317 456316.9084 -7.9238 -9.9930 SMD 2203600 -16.8028 -5.21938 -16.3118 0 0 -120.282 PRESSURE: 2203600 -11716.8 126.838 -132.429 126.838 -11898.8 344.277 -114.936 353.361 -13443 GPRESSURE: 2203600 505.467 277.517 -109.253 102.95 402.762 6.58455 -78.5183 122.515 -1462.71 PRESSAVG: 2203600 662.531 10.4823 54.632 10.4823 518.041 32.1491 70.7987 42.9713 -1139.68 GPRESSAVG: 2203600 656.158 20.7608 61.6555 8.63903 519.048 32.0417 75.5769 54.0435 -1143.47 ENERGY: 2203600 6348.0541 12197.7476 4984.7338 255.6564 -113221.3213 1020.7344 2.5245 0.0000 35058.6862 -53353.1843 307.1624 -88411.8705 -53164.4831 307.8865 -12352.8650 -184.8265 457158.3100 13.6315 10.5774 SMD 2203700 -16.9684 -4.73337 -16.3607 0 0 -103.645 PRESSURE: 2203700 -11854.3 -511.735 -184.145 -511.735 -12092.7 27.2384 -165.112 38.1761 -13345.5 GPRESSURE: 2203700 435.325 -84.3426 -247.319 -310.783 525.637 -83.014 -201.241 -170.046 -1233.38 PRESSAVG: 2203700 537.305 33.4532 75.7532 33.4532 612.131 -172.796 94.8411 -164.119 -1166.01 GPRESSAVG: 2203700 543.197 34.593 74.1042 28.3547 604.743 -176.357 78.2556 -169.601 -1170.65 ENERGY: 2203700 6413.6678 12232.2327 5032.3083 247.0120 -113819.5017 1299.4489 2.9753 0.0000 35308.1443 -53283.7125 309.3480 -88591.8568 -53095.9235 308.6418 -12430.8421 -90.8061 456057.8680 -5.5259 -7.5685 SMD 2203800 -16.3708 -4.39168 -16.4464 0 0 -74.1901 PRESSURE: 2203800 -11472.1 -35.1751 -55.0586 -35.1751 -11223.9 55.0736 -35.6046 67.9402 -13075.3 GPRESSURE: 2203800 671.201 247.081 -26.9309 150.184 861.078 209.344 -14.4611 -8.19872 -992.784 PRESSAVG: 2203800 531.645 -19.2408 7.96255 -19.2408 605.094 -58.9596 27.7398 -47.2029 -1134.97 GPRESSAVG: 2203800 533.468 -18.6166 9.49777 -9.18255 604.813 -52.8894 28.9629 -52.2558 -1140.97 ENERGY: 2203800 6374.7584 12342.5887 4981.6833 232.7406 -113599.7753 1202.4548 2.9031 0.0000 35187.9733 -53274.6731 308.2951 -88462.6464 -53096.0879 309.2134 -11923.7693 179.8316 456332.9509 0.5887 -0.8960 SMD 2203900 -16.4627 -5.01046 -16.2219 0 0 -152.526 PRESSURE: 2203900 -11945.3 -68.3443 109.707 -68.3443 -12018.3 -379.872 132.338 -364.608 -13741.5 GPRESSURE: 2203900 581.38 174.391 62.5336 101.892 119.362 -264.834 207.281 -296.563 -1641.82 PRESSAVG: 2203900 610.677 40.5995 12.2208 40.5995 587.564 -35.876 34.2654 -18.1191 -1250.09 GPRESSAVG: 2203900 608.588 35.3808 11.8357 36.0814 586.129 -37.4447 42.0847 -18.3476 -1243.48 ENERGY: 2203900 6506.2979 12310.9454 4961.7157 245.7225 -113630.7140 1285.9211 3.9435 0.0000 34991.5913 -53324.5765 306.5746 -88316.1678 -53139.8051 308.8733 -12568.3716 -313.6940 456735.1109 -17.2830 -16.2543 SMD 2204000 -16.9947 -5.76301 -16.2524 0 0 -142.309 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2204000 -11257.2 62.9261 307.004 62.9261 -11232.3 -0.126252 328.788 8.66505 -13802.2 GPRESSURE: 2204000 745.181 -22.4609 280.558 -37.1617 818.926 97.4212 150.739 -166.392 -1478.86 PRESSAVG: 2204000 585.76 10.4368 -27.3157 10.4368 561.064 1.98109 -5.49782 16.034 -1199.06 GPRESSAVG: 2204000 585.64 14.547 -23.2232 6.32518 569.914 -1.84055 -17.9341 14.2272 -1200.55 TIMING: 2204000 CPU: 21672.7, 0.0229025/step Wall: 21672.7, 0.0229025/step, 32.1589 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2204000 6402.7231 12234.4075 4934.2725 224.9734 -113600.1068 1411.1513 4.6332 0.0000 35103.9612 -53283.9846 307.5591 -88387.9458 -53101.9391 308.4135 -12097.2159 28.4157 456715.8969 -17.4128 -14.9976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2204000 WRITING COORDINATES TO DCD FILE AT STEP 2204000 WRITING COORDINATES TO RESTART FILE AT STEP 2204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2204000 FINISHED WRITING RESTART VELOCITIES SMD 2204100 -17.8191 -5.57332 -16.4158 0 0 -85.8788 PRESSURE: 2204100 -11711.1 -3.10708 143.031 -3.10708 -11716.7 331.693 194.276 326.152 -13693.4 GPRESSURE: 2204100 343.225 -70.2643 37.5288 -209.872 489.367 44.9286 -10.9788 84.4756 -1436.23 PRESSAVG: 2204100 542.509 94.7295 -57.06 94.7295 632.692 82.0769 -27.9648 84.7699 -1260.04 GPRESSAVG: 2204100 547.425 97.7959 -65.3566 92.4891 625.353 78.5551 -17.2788 78.4892 -1254.2 ENERGY: 2204100 6411.0621 12254.1739 4988.9006 255.8888 -113791.3296 1328.3113 3.1319 0.0000 35194.5943 -53355.2667 308.3531 -88549.8610 -53172.7141 308.7324 -12373.7282 -201.2125 455764.4176 -28.2793 -27.1394 SMD 2204200 -16.9267 -5.45015 -16.4964 0 0 -58.2278 PRESSURE: 2204200 -12192.8 137.611 134.627 137.611 -11867.3 -340.016 150.475 -331.591 -13238.4 GPRESSURE: 2204200 243.504 122.839 71.3353 151 404.119 -337.829 170.746 -269.948 -1138.8 PRESSAVG: 2204200 626.323 15.6305 32.4113 15.6305 621.425 -11.3405 56.3393 -4.58982 -1178.82 GPRESSAVG: 2204200 617.704 14.133 32.1135 17.9285 626.529 -1.05701 59.2247 1.61622 -1178.74 ENERGY: 2204200 6362.4004 12201.7464 4994.5845 253.9284 -113227.8769 1068.9557 4.3935 0.0000 35009.7317 -53332.1363 306.7335 -88341.8680 -53147.2071 308.3441 -12432.8420 -163.7254 456664.8335 22.9765 21.8316 SMD 2204300 -16.1717 -4.92941 -16.0303 0 0 -220.487 PRESSURE: 2204300 -11246.2 189.77 -92.7072 189.77 -11565.2 57.3377 -78.9487 64.9293 -13255.5 GPRESSURE: 2204300 938.716 313.288 -105.788 234.039 587.356 -149.451 -91.3088 -13.3272 -1050.73 PRESSAVG: 2204300 504.33 65.8867 -30.101 65.8867 627.448 1.41425 -15.8339 6.73265 -1135.47 GPRESSAVG: 2204300 508.478 60.0431 -29.3748 72.837 625.285 -5.34305 -4.67791 10.2885 -1143.59 ENERGY: 2204300 6364.8925 12116.7116 4970.1917 233.5751 -113568.6142 1361.2704 3.4421 0.0000 35215.5439 -53302.9870 308.5367 -88518.5309 -53122.1245 307.5407 -12022.2948 158.4478 455792.6597 -1.2305 -3.2748 SMD 2204400 -16.2295 -4.50948 -16.288 0 0 -131.318 PRESSURE: 2204400 -11873.7 74.942 -52.6049 74.942 -12052.2 175.447 -39.7181 194.623 -13667.7 GPRESSURE: 2204400 242.514 34.3312 -251.803 -24.6724 75.3525 83.2102 -73.2257 17.4202 -1680.55 PRESSAVG: 2204400 529.925 87.9315 -2.53673 87.9315 603.319 40.5567 7.10966 56.0895 -1210.99 GPRESSAVG: 2204400 530.73 92.8093 1.72552 77.5922 604.185 42.8537 -5.93289 53.7474 -1208.99 ENERGY: 2204400 6404.9236 12364.4628 5005.2560 250.0367 -113529.4547 993.6183 5.0552 0.0000 35234.5220 -53271.5802 308.7030 -88506.1021 -53089.9148 308.5657 -12531.2022 -454.2292 455813.4941 -25.9147 -24.6917 SMD 2204500 -17.2265 -4.48224 -16.5099 0 0 -54.5748 PRESSURE: 2204500 -12094.6 133.284 162.061 133.284 -12943.1 -101.873 196.781 -97.6823 -13281.8 GPRESSURE: 2204500 163.875 183.309 201.705 20.6971 -194.58 -65.8344 57.1518 56.2089 -1145.8 PRESSAVG: 2204500 539.397 10.214 52.8342 10.214 545.562 150.626 69.3825 168.447 -1060.29 GPRESSAVG: 2204500 532.544 12.0694 57.8233 17.3434 549.575 154.653 62.4589 174.928 -1056.19 ENERGY: 2204500 6406.7326 12113.2564 5031.4125 254.5119 -113238.1883 998.2114 2.9967 0.0000 35078.8341 -53352.2327 307.3389 -88431.0669 -53161.6840 308.5269 -12773.1336 -392.1674 456108.5036 8.2246 8.6432 SMD 2204600 -17.3408 -5.91268 -16.1995 0 0 -162.748 PRESSURE: 2204600 -11453.9 -21.0143 108.741 -21.0143 -12265.3 278.972 126.535 294.747 -13145 GPRESSURE: 2204600 762.762 227.203 21.8342 52.8833 384.445 402.824 -10.6301 177.052 -1033.31 PRESSAVG: 2204600 560.9 44.1898 13.2396 44.1898 566.367 75.3868 39.1612 86.2903 -1075.5 GPRESSAVG: 2204600 563.72 35.1933 18.9166 49.0348 561.147 65.1465 42.4585 82.4827 -1078.61 ENERGY: 2204600 6372.4243 12201.8625 5011.8478 259.1398 -113495.6382 1205.8795 3.6911 0.0000 35045.3069 -53395.4863 307.0452 -88440.7932 -53211.3478 307.6701 -12288.0818 37.9655 453898.8526 17.2573 15.4183 SMD 2204700 -17.5696 -6.37187 -16.0822 0 0 -203.841 PRESSURE: 2204700 -11938 -25.5893 64.1347 -25.5893 -11515 247.667 80.4525 267.099 -13137.4 GPRESSURE: 2204700 107.746 12.8629 -57.4364 24.4255 670.863 43.7436 25.3154 322.124 -902.811 PRESSAVG: 2204700 576.314 70.4759 -35.4938 70.4759 593.245 4.35646 -18.6343 20.8792 -1278.16 GPRESSAVG: 2204700 571.719 74.3858 -35.4112 63.5649 591.583 7.46129 -27.1189 25.9641 -1269.16 ENERGY: 2204700 6408.9165 12360.6433 5041.3316 254.7068 -113496.4720 1198.8174 2.3594 0.0000 34979.9402 -53249.7569 306.4725 -88229.6971 -53068.1012 307.7571 -12196.8007 -41.4006 454874.1424 -36.1995 -35.2844 SMD 2204800 -17.7075 -6.09162 -16.4003 0 0 -93.684 PRESSURE: 2204800 -11394.8 -237.519 57.2069 -237.519 -11699.8 87.2636 67.9909 110.565 -13640.3 GPRESSURE: 2204800 669.499 -308.641 98.4245 -172.391 530.647 369.103 169.376 260.923 -1228.49 PRESSAVG: 2204800 512.449 47.9981 42.6735 47.9981 722.219 38.0524 56.3824 60.8171 -1107.08 GPRESSAVG: 2204800 517.12 50.1585 36.2416 51.1372 721.395 39.255 53.8077 54.5892 -1106.38 ENERGY: 2204800 6434.7560 12147.6371 5016.9063 231.7817 -113302.7556 1093.5231 1.8856 0.0000 35087.5140 -53288.7519 307.4150 -88376.2659 -53102.2920 308.4665 -12244.9642 -9.4486 456054.3511 42.5277 44.0447 SMD 2204900 -17.7003 -5.65877 -16.8397 0 -0 58.6153 PRESSURE: 2204900 -11779.1 94.6941 -217.698 94.6941 -12035.7 -372.679 -211.027 -348.244 -12685.9 GPRESSURE: 2204900 262.374 -6.33713 -117.281 62.0083 37.4932 -103.125 -39.1787 23.9235 -735.966 PRESSAVG: 2204900 497.697 87.6822 -76.5938 87.6822 615.026 -67.9577 -68.2673 -43.9156 -1064.18 GPRESSAVG: 2204900 500.01 92.21 -92.2129 85.0169 616.877 -67.2609 -45.247 -41.5992 -1077.04 ENERGY: 2204900 6357.8180 12257.1474 5049.0177 238.0822 -113445.8763 1142.0666 1.9249 0.0000 35140.0373 -53259.7822 307.8752 -88399.8195 -53069.9744 308.5399 -12166.8787 -145.3662 455960.9016 16.1817 13.2840 SMD 2205000 -17.0782 -5.27365 -16.6458 0 0 -9.11782 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2205000 -10989.3 361.59 171.509 361.59 -11440.2 -214.926 176.354 -193.947 -12248.3 GPRESSURE: 2205000 1034.14 246.825 84.5193 277.593 652.888 -143.842 192.694 -133.356 -468.51 PRESSAVG: 2205000 513.545 63.7037 -31.3147 63.7037 632.192 -48.3543 -25.3677 -26.5445 -1122.21 GPRESSAVG: 2205000 507.778 60.7112 -18.034 64.7989 642.046 -43.4647 -34.4427 -29.569 -1117.83 TIMING: 2205000 CPU: 21695.5, 0.0228571/step Wall: 21695.5, 0.0228571/step, 32.0888 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2205000 6302.0072 12270.7763 4997.5845 239.0422 -113520.1496 1228.9863 1.6640 0.0000 35321.5961 -53158.4930 309.4659 -88480.0891 -52976.0228 309.0477 -11559.2497 406.1737 454966.3704 7.8417 10.6631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2205000 WRITING COORDINATES TO DCD FILE AT STEP 2205000 WRITING COORDINATES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART VELOCITIES SMD 2205100 -16.9596 -4.80173 -16.405 0 0 -93.0957 PRESSURE: 2205100 -11879.7 6.63833 -365.195 6.63833 -11562.6 -50.507 -354.997 -23.5185 -13289 GPRESSURE: 2205100 318.243 7.80407 -316.184 -28.38 657.643 -139.897 -390.334 -148.43 -1398.83 PRESSAVG: 2205100 452.472 141.892 20.333 141.892 626.089 38.9599 29.5671 62.207 -1084.99 GPRESSAVG: 2205100 461.604 143.715 13.7123 136.87 621.987 36.682 16.3697 52.3807 -1085.52 ENERGY: 2205100 6378.9369 12215.5635 5037.4044 241.7984 -113216.8181 993.0304 3.2880 0.0000 35213.1118 -53133.6847 308.5154 -88346.7965 -52944.6120 309.0864 -12243.7511 -140.9820 455513.7654 -2.1445 -0.6436 SMD 2205200 -17.1981 -4.58717 -16.3388 0 0 -116.446 PRESSURE: 2205200 -12022.6 113.268 -191.742 113.268 -11729.8 116.791 -175.412 133.967 -13262.9 GPRESSURE: 2205200 330.445 104.21 -148.883 116.774 431.865 33.0252 -67.6446 88.5395 -1212.04 PRESSAVG: 2205200 461.044 86.987 -173.096 86.987 634.888 -48.8266 -160.729 -26.2115 -1144.38 GPRESSAVG: 2205200 459.298 82.1996 -166.143 99.3965 622.686 -54.1751 -140.927 -16.5041 -1140.48 ENERGY: 2205200 6334.3550 12137.2273 5012.2417 233.2318 -113695.7298 1424.2543 2.8031 0.0000 35444.3929 -53107.2239 310.5417 -88551.6168 -52919.5419 309.4073 -12338.4371 -149.9106 456504.9481 -16.1503 -19.4991 SMD 2205300 -16.9098 -4.33883 -16.3284 0 0 -120.399 PRESSURE: 2205300 -11362.9 217.728 -544.678 217.728 -11735.9 379.093 -540.481 389.34 -13169.7 GPRESSURE: 2205300 845.205 115.235 -344.323 179.884 476.092 172.688 -318.236 203.961 -1111.68 PRESSAVG: 2205300 533.928 4.88196 -121.216 4.88196 569.681 -37.8719 -111.366 -20.1344 -1092.84 GPRESSAVG: 2205300 527.923 15.7145 -114.483 -3.01171 581.107 -37.3086 -128.437 -17.6465 -1094.29 ENERGY: 2205300 6377.2562 12304.5474 4971.1912 263.8596 -113568.2414 1277.8129 1.5165 0.0000 35384.3768 -52987.6808 310.0159 -88372.0576 -52805.2675 309.3201 -12089.4971 69.8733 456783.9548 3.5899 4.9124 SMD 2205400 -16.5209 -4.13857 -16.2763 0 0 -138.856 PRESSURE: 2205400 -10997.8 31.9 9.97673 31.9 -11357.2 97.2378 16.1856 106.206 -13277.1 GPRESSURE: 2205400 964.044 51.6273 273.911 -139.443 514.408 -79.3269 154.999 214.74 -1476.08 PRESSAVG: 2205400 567.733 64.9162 8.08335 64.9162 528.305 17.0879 12.2366 26.109 -1111.35 GPRESSAVG: 2205400 574.893 57.5225 -10.1943 62.3365 531.469 24.0763 24.021 28.1551 -1114.94 ENERGY: 2205400 6363.3622 12290.8563 4968.3524 255.3557 -113268.2977 1198.5270 1.7219 0.0000 35244.5045 -52945.6177 308.7904 -88190.1222 -52760.0462 309.3689 -11877.3880 0.7896 455949.5675 -5.1053 -2.8593 SMD 2205500 -16.7414 -4.33581 -16.7791 0 -0 35.4591 PRESSURE: 2205500 -12045.1 81.4366 -32.8388 81.4366 -11450.1 -93.5663 -22.3759 -86.1326 -13009.9 GPRESSURE: 2205500 257.891 -15.5143 -3.18965 193.303 488.116 -112.101 102.515 -214.103 -1171.83 PRESSAVG: 2205500 612.659 -1.40099 16.1771 -1.40099 552.696 -81.9446 25.3565 -74.0365 -1073.14 GPRESSAVG: 2205500 608.17 0.843666 10.9205 -5.19444 550.787 -81.8231 22.6609 -73.4896 -1070.86 ENERGY: 2205500 6348.9899 12423.5553 4938.9834 263.8369 -113433.5274 1229.4320 1.0066 0.0000 35262.6930 -52965.0304 308.9498 -88227.7234 -52783.4447 309.4291 -12168.3713 -141.9415 456241.3069 30.7373 29.3660 SMD 2205600 -17.0971 -4.36122 -17.1416 0 -0 161.05 PRESSURE: 2205600 -11884.3 10.5405 -150.015 10.5405 -11594.5 196.865 -135.297 209.734 -13717.5 GPRESSURE: 2205600 542.974 274.17 -131.957 271.592 429.848 386.145 85.3927 251.24 -1563.57 PRESSAVG: 2205600 602.962 54.8853 30.9571 54.8853 453.783 -88.9368 42.0765 -82.0514 -1188.05 GPRESSAVG: 2205600 607.688 53.8582 39.2851 62.2828 456.165 -97.3924 50.2411 -96.2928 -1181.87 ENERGY: 2205600 6446.5365 12335.6690 5021.2541 262.1093 -113138.0185 1269.0357 1.9316 0.0000 34933.6202 -52867.8620 306.0667 -87801.4822 -52685.3264 309.4763 -12398.7699 -196.9170 457342.0173 -43.7686 -39.3377 SMD 2205700 -16.604 -4.67288 -16.7796 0 -0 34.9626 PRESSURE: 2205700 -11806.1 -329.38 -190.34 -329.38 -11700.1 -598.749 -188.353 -588.085 -13083.7 GPRESSURE: 2205700 560.14 -392.33 -79.0873 -247.413 694.68 -177.655 -115.779 -176.39 -1043.41 PRESSAVG: 2205700 634.273 81.1125 6.18571 81.1125 626.805 -121.232 6.837 -104.672 -1248.25 GPRESSAVG: 2205700 634.863 81.2617 8.45423 73.3652 620.571 -118.059 2.27531 -92.8735 -1247.04 ENERGY: 2205700 6366.6509 12344.7316 4990.1002 232.3885 -113238.6483 1213.1496 2.0582 0.0000 35239.7919 -52849.7774 308.7491 -88089.5693 -52662.4014 309.6640 -12196.6309 70.4716 456049.3652 4.2766 2.7974 SMD 2205800 -16.307 -4.64603 -16.5823 0 0 -33.9409 PRESSURE: 2205800 -11833.3 -35.2147 -226.076 -35.2147 -11688.9 -262.384 -219.903 -253.562 -13388.1 GPRESSURE: 2205800 264.801 -22.2033 -134.37 61.9273 961.356 -310.368 -84.0079 -312.854 -1209.7 PRESSAVG: 2205800 620.995 13.3423 -32.4914 13.3423 597.842 -174.715 -29.6074 -161.876 -1263.17 GPRESSAVG: 2205800 612.524 12.6165 -22.3066 21.41 614.717 -169.576 -33.9578 -168.624 -1269.17 ENERGY: 2205800 6380.9904 12347.9216 4994.3173 242.0972 -113244.7587 1270.4104 2.6703 0.0000 35227.5668 -52778.7846 308.6420 -88006.3514 -52597.3888 309.9631 -12303.4606 5.4843 456565.0258 -14.7786 -13.9773 SMD 2205900 -16.3062 -4.70773 -16.5016 0 0 -62.3158 PRESSURE: 2205900 -11267.2 -51.993 30.9289 -51.993 -11315.4 -179.953 32.9047 -171.589 -13396.1 GPRESSURE: 2205900 916.781 13.084 -34.9772 -25.2102 1043.17 -27.8022 170.905 -296.133 -942.93 PRESSAVG: 2205900 575.702 54.6768 -17.7869 54.6768 605.232 -13.7435 -11.7416 -4.38439 -1248.85 GPRESSAVG: 2205900 575.676 55.2064 -24.0335 58.9461 597.232 -18.1128 -3.32358 -0.596154 -1245.57 ENERGY: 2205900 6304.1665 12235.2621 5009.9744 240.8555 -113333.4025 1294.6396 1.6609 0.0000 35359.6243 -52887.2193 309.7990 -88246.8436 -52706.5140 309.7539 -11992.8716 339.0065 456813.4064 -22.6391 -24.2216 SMD 2206000 -16.7156 -4.36542 -16.6884 0 -0 2.20919 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2206000 -11567.7 221.077 98.0468 221.077 -12223.5 185.307 100.892 196.84 -13899.3 GPRESSURE: 2206000 765.339 186.734 202.143 175.544 220.943 -43.3391 75.7592 102.624 -1630.84 PRESSAVG: 2206000 683.5 8.45207 -19.3827 8.45207 676.714 52.6399 -17.9221 63.4939 -1335.53 GPRESSAVG: 2206000 690.073 7.8484 -16.4159 2.26068 670.892 53.1452 -22.9282 66.602 -1338.71 TIMING: 2206000 CPU: 21718.4, 0.0228491/step Wall: 21718.4, 0.0228491/step, 32.0713 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2206000 6381.6056 12309.6508 4988.7291 252.6066 -113253.2856 1218.1264 1.8651 0.0000 35238.9136 -52861.7883 308.7414 -88100.7020 -52684.2021 309.1556 -12563.4773 -214.8526 458355.3322 8.2283 7.4188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2206000 WRITING COORDINATES TO DCD FILE AT STEP 2206000 WRITING COORDINATES TO RESTART FILE AT STEP 2206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2206000 FINISHED WRITING RESTART VELOCITIES SMD 2206100 -16.9061 -4.40484 -16.5049 0 0 -61.871 PRESSURE: 2206100 -11748.4 251.725 26.7391 251.725 -11606.4 82.3547 31.3131 92.8679 -13452.2 GPRESSURE: 2206100 792.945 157.694 -33.4745 64.9672 561.173 -148.535 78.3154 -151.925 -1271.6 PRESSAVG: 2206100 569.808 105.615 -71.6562 105.615 592.441 55.2282 -65.7653 70.2055 -1233.04 GPRESSAVG: 2206100 571.292 96.1102 -72.4727 102.774 588.226 55.7283 -57.3085 64.0249 -1233.16 ENERGY: 2206100 6307.2191 12318.7978 4973.0100 264.2244 -113424.8202 1324.9822 1.5581 0.0000 35403.6621 -52831.3665 310.1849 -88235.0286 -52644.8617 309.6663 -12268.9995 27.5050 457156.7439 -23.5980 -24.5481 SMD 2206200 -16.8741 -4.40647 -16.5994 0 0 -29.3858 PRESSURE: 2206200 -11295.4 -187.574 96.7082 -187.574 -11618.4 173.727 96.8993 178.579 -12704 GPRESSURE: 2206200 1012.95 34.0862 69.0263 43.1222 542.172 79.0009 -52.0466 25.5105 -854.238 PRESSAVG: 2206200 625.536 8.54563 -79.767 8.54563 637.762 -18.9249 -76.021 -11.2094 -1261.27 GPRESSAVG: 2206200 620.885 25.0184 -77.502 11.8547 638.225 -22.7034 -85.1734 -11.0342 -1258.17 ENERGY: 2206200 6386.3363 12308.6225 4979.4218 253.7452 -113433.7188 1311.9545 1.8363 0.0000 35344.3187 -52847.4835 309.6649 -88191.8022 -52669.6833 310.1336 -11872.5959 233.6292 456881.4298 0.6761 0.3148 SMD 2206300 -16.5648 -4.64316 -16.52 0 0 -57.3156 PRESSURE: 2206300 -12009.5 40.3584 -236.708 40.3584 -11498.9 -75.0819 -231.76 -74.6961 -13378.3 GPRESSURE: 2206300 129.791 237.697 -49.1048 42.6989 593.534 -170.617 20.7499 -134.742 -1351.65 PRESSAVG: 2206300 545.066 93.6074 -13.2801 93.6074 658.46 -66.1224 -10.0623 -63.822 -1173.42 GPRESSAVG: 2206300 539.668 85.6877 -22.7482 106.733 662.702 -59.4409 -0.604217 -54.3476 -1172.4 ENERGY: 2206300 6345.7651 12148.6444 4960.2655 232.8186 -113465.5324 1409.6091 2.2898 0.0000 35414.2055 -52951.9344 310.2772 -88366.1399 -52765.5327 309.5948 -12295.5456 -209.4425 456884.7230 10.0343 9.9909 SMD 2206400 -16.7544 -4.98694 -16.4561 0 0 -79.8729 PRESSURE: 2206400 -11980.9 3.48598 -102.03 3.48598 -12085.9 -78.4029 -100.426 -86.5243 -13655.5 GPRESSURE: 2206400 318.234 -117.249 123.55 63.0989 324.812 -31.8021 48.8838 -88.7498 -1588.47 PRESSAVG: 2206400 570.076 29.5328 33.8734 29.5328 662.743 -107.272 36.9681 -108.828 -1261.3 GPRESSAVG: 2206400 570.384 15.3976 33.2027 18.6896 671.502 -105.799 31.1083 -102.976 -1258.8 ENERGY: 2206400 6367.8097 12094.8481 4978.9611 251.0718 -113155.6300 1162.0024 1.9472 0.0000 35359.3230 -52939.6667 309.7964 -88298.9897 -52753.1129 309.3504 -12574.0928 -315.1408 456417.7041 -9.4942 -5.6374 SMD 2206500 -16.8694 -4.94455 -16.5126 0 0 -60.5761 PRESSURE: 2206500 -11262.6 -249.441 -35.3179 -249.441 -11286.1 -323.795 -34.3874 -331.92 -13237 GPRESSURE: 2206500 903.815 -114.318 6.3263 -120.437 939.049 -121.943 18.4955 -190.085 -1080.14 PRESSAVG: 2206500 540.861 1.96615 -82.8354 1.96615 650.935 -77.5255 -81.3583 -85.5803 -1217.32 GPRESSAVG: 2206500 550.15 18.7878 -73.6376 -6.04662 638.706 -67.5461 -77.1592 -99.987 -1220.21 ENERGY: 2206500 6296.9724 12369.0807 4976.8838 253.3629 -113590.1619 1346.1788 0.8562 0.0000 35499.1275 -52847.6995 311.0213 -88346.8270 -52652.9544 308.8997 -11928.5732 254.2405 455693.1831 -8.5087 -10.4497 SMD 2206600 -16.8193 -4.88576 -16.4505 0 0 -82.5044 PRESSURE: 2206600 -11830.8 251.994 -183.12 251.994 -11761.8 46.8873 -174.167 35.3202 -13456.5 GPRESSURE: 2206600 440.04 436.174 16.4635 182.913 449.103 48.3588 -73.5281 352.304 -1437.26 PRESSAVG: 2206600 512.447 89.539 -29.244 89.539 625.655 36.9949 -24.5353 28.094 -1158.4 GPRESSAVG: 2206600 504.043 89.6802 -36.7321 86.8724 635.147 26.644 -24.065 23.1765 -1163.62 ENERGY: 2206600 6321.9402 12230.8422 4950.9617 228.7459 -113206.5150 1234.1232 1.2835 0.0000 35369.1109 -52869.5075 309.8822 -88238.6184 -52679.7675 310.0948 -12349.7124 -182.7047 456442.5424 -6.7662 -8.1425 SMD 2206700 -17.0427 -4.59449 -16.5173 0 0 -59.6474 PRESSURE: 2206700 -11473.9 -181.378 -263.136 -181.378 -11468.9 -91.7244 -259.154 -100.218 -12886.4 GPRESSURE: 2206700 979.553 21.3951 -36.4342 -273.592 946.127 -104.116 -201.762 96.8667 -480.41 PRESSAVG: 2206700 466.806 33.1851 -2.61615 33.1851 707.652 -14.9117 3.14411 -28.7202 -1151.79 GPRESSAVG: 2206700 474.162 30.4616 4.74101 52.7163 710.443 -15.8899 -3.12436 -25.9098 -1153.38 ENERGY: 2206700 6398.5307 12168.7430 5036.7437 243.5559 -113311.7136 1223.5754 1.6445 0.0000 35303.3161 -52935.6044 309.3057 -88238.9205 -52748.4917 309.4013 -11943.0461 481.7564 454978.9049 7.5570 10.4084 SMD 2206800 -16.6821 -4.51258 -16.5065 0 0 -63.7351 PRESSURE: 2206800 -11770.9 163.354 -29.6354 163.354 -11213.3 -330.406 -26.2222 -328.55 -13275 GPRESSURE: 2206800 544.082 198.57 -6.1727 118.538 817.152 -105.855 -256.636 -378.152 -1014.66 PRESSAVG: 2206800 558.623 38.8181 -6.10244 38.8181 655.908 -127.572 3.67839 -134.831 -1134.58 GPRESSAVG: 2206800 553.533 35.6354 -18.8962 35.276 646.104 -130.735 11.7693 -130.713 -1130.62 ENERGY: 2206800 6327.2815 12222.2517 4990.7497 251.2022 -112950.1383 1072.3289 1.1412 0.0000 35132.6452 -52952.5378 307.8104 -88085.1830 -52756.3856 309.3294 -12086.3964 115.5242 456846.8718 26.6510 23.0061 SMD 2206900 -16.1817 -4.84756 -16.6747 0 0 -5.66534 PRESSURE: 2206900 -11906.5 -97.4249 328.956 -97.4249 -11634.2 167.068 336.534 176.449 -13892.5 GPRESSURE: 2206900 428.787 118.326 80.0348 131.178 464.385 42.6611 82.7913 94.362 -1765.1 PRESSAVG: 2206900 483.971 80.2984 -25.8835 80.2984 691.018 -47.7235 -18.9845 -42.2739 -1160.6 GPRESSAVG: 2206900 482.754 82.8998 -21.8679 72.021 690.461 -42.9095 -16.3307 -48.0461 -1153.57 ENERGY: 2206900 6407.0829 12208.7215 4973.0859 253.6286 -113255.7402 1219.8572 1.8215 0.0000 35288.7030 -52902.8395 309.1777 -88191.5425 -52714.4462 309.1310 -12477.7069 -290.6423 456816.0152 4.7964 6.5478 SMD 2207000 -16.3727 -5.45221 -16.7597 0 -0 23.5058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2207000 -11466.9 -22.5505 19.7824 -22.5505 -11181.6 -455.29 25.6927 -458.235 -13093.8 GPRESSURE: 2207000 872.934 41.4419 -32.7454 58.4679 893.684 -294.367 -48.9044 -247.074 -1047.26 PRESSAVG: 2207000 513.983 128.107 -33.4295 128.107 769.997 -20.9657 -28.9227 -16.7978 -1161.9 GPRESSAVG: 2207000 515.552 126.105 -28.3186 123.03 770.293 -21.0972 -33.2591 -2.70634 -1163.09 TIMING: 2207000 CPU: 21741.3, 0.0228892/step Wall: 21741.3, 0.0228892/step, 32.1211 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2207000 6414.9324 12229.1980 4998.9548 234.1544 -113415.1829 1428.2755 1.5633 0.0000 35173.9108 -52934.1937 308.1719 -88108.1044 -52750.0480 309.4295 -11914.0992 239.7868 455987.5582 40.6922 40.9198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2207000 WRITING COORDINATES TO DCD FILE AT STEP 2207000 WRITING COORDINATES TO RESTART FILE AT STEP 2207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2207000 FINISHED WRITING RESTART VELOCITIES SMD 2207100 -16.403 -5.83258 -16.9162 0 -0 77.5553 PRESSURE: 2207100 -11532.2 -181.6 427.833 -181.6 -11403.7 -211.573 432.363 -224.327 -13069 GPRESSURE: 2207100 815.775 -22.535 421.809 -121.317 661.975 -140.573 285.652 -118.796 -957.105 PRESSAVG: 2207100 481.289 100.639 27.4239 100.639 716.24 -78.6534 31.2396 -92.2566 -1187.87 GPRESSAVG: 2207100 479.726 106.89 18.7675 104.242 712.746 -83.2512 30.1629 -100.483 -1187.07 ENERGY: 2207100 6290.8205 12188.7326 5058.8554 243.9143 -113353.7327 1289.4447 1.9695 0.0000 35366.1507 -52913.8451 309.8562 -88279.9958 -52724.1308 309.5067 -12001.6444 173.5483 456364.1431 3.2201 1.8001 SMD 2207200 -16.6341 -5.7081 -16.9983 0 -0 105.714 PRESSURE: 2207200 -11692 -74.7941 -163.5 -74.7941 -11270.5 -247.883 -160.272 -238.645 -13044.6 GPRESSURE: 2207200 407.952 67.0511 -108.448 9.56541 802.982 -70.7442 -251.729 37.5194 -1109.72 PRESSAVG: 2207200 397.184 55.4036 -107.827 55.4036 583.532 -116.928 -103.447 -119.568 -1099.17 GPRESSAVG: 2207200 393.532 49.1332 -99.3868 65.1841 590.215 -120.55 -88.808 -113.562 -1105.25 ENERGY: 2207200 6474.5893 12227.0672 4995.2297 255.8526 -113239.8429 1275.9602 1.0664 0.0000 35131.1161 -52878.9614 307.7970 -88010.0775 -52695.3903 308.9741 -12002.3635 33.7365 456801.5943 -39.4841 -40.4995 LDB: ============= START OF LOAD BALANCING ============== 21753.5 LDB: ============== END OF LOAD BALANCING =============== 21753.5 SMD 2207300 -16.7144 -5.8424 -16.8465 0 -0 52.6194 PRESSURE: 2207300 -11777.6 50.5186 -158.962 50.5186 -11500.4 20.1007 -159.216 25.7367 -13167 GPRESSURE: 2207300 488.388 202.728 -222.363 -46.8252 688.751 28.5702 -192.901 2.33196 -1073.39 PRESSAVG: 2207300 570.449 114.935 -70.7649 114.935 674.325 -9.18144 -70.8308 -1.58056 -1114.82 GPRESSAVG: 2207300 574.275 107.457 -68.3571 111.551 679.023 -5.82996 -93.1453 -5.19577 -1111.56 ENERGY: 2207300 6509.1011 12188.0218 5035.8863 246.3065 -113373.2025 1269.1668 0.6266 0.0000 35259.7898 -52864.3036 308.9243 -88124.0935 -52676.4011 308.8159 -12148.3423 34.5838 455864.6013 43.3166 47.2460 LDB: ============= START OF LOAD BALANCING ============== 21755.8 LDB: TIME 21755.8 LOAD: AVG 1.51558 MAX 1.55176 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23246 LDB: TIME 21755.8 LOAD: AVG 1.51558 MAX 1.55176 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23246 LDB: ============== END OF LOAD BALANCING =============== 21755.8 SMD 2207400 -16.7932 -5.16147 -16.1372 0 0 -194.136 PRESSURE: 2207400 -11640.8 117.723 16.4575 117.723 -10911.7 20.238 16.0006 25.9899 -13000.3 GPRESSURE: 2207400 666.508 112.528 -132.374 130.81 1203.37 -102.773 -99.1232 -85.6993 -599.166 PRESSAVG: 2207400 480.531 -34.5535 -46.6735 -34.5535 615.936 0.463797 -48.2276 3.32227 -1093.73 GPRESSAVG: 2207400 481.891 -24.1058 -53.5735 -46.5907 603.683 -2.02037 -46.345 -1.24397 -1097.05 ENERGY: 2207400 6483.3689 12370.9509 5017.9463 230.0716 -113226.8492 1311.9184 0.9351 0.0000 34927.7968 -52883.8612 306.0156 -87811.6581 -52704.7981 309.0536 -11850.9238 423.5705 456341.3149 0.9119 -3.8254 SMD 2207500 -17.0472 -5.06968 -16.3723 0 0 -112.783 PRESSURE: 2207500 -12271 101.204 376.205 101.204 -11251.1 -219.311 382.243 -218.106 -13241.2 GPRESSURE: 2207500 36.4211 172.405 128.514 86.5583 669.916 -70.7096 26.1495 -151.56 -1110.99 PRESSAVG: 2207500 547.302 106.354 5.3254 106.354 641.817 3.31292 11.0741 5.31117 -1134.77 GPRESSAVG: 2207500 538.655 102.133 3.5359 112.685 642.14 6.19175 11.5768 4.07613 -1129.98 ENERGY: 2207500 6455.2279 12394.5085 5036.2330 254.8680 -113178.9859 1217.3260 1.0620 0.0000 34939.0564 -52880.7041 306.1143 -87819.7605 -52703.2356 307.8926 -12254.4427 -134.8846 457336.7388 18.1178 16.9373 SMD 2207600 -16.7667 -5.29599 -16.9489 0 -0 87.1533 PRESSURE: 2207600 -11779.7 232.51 -108.425 232.51 -11537.5 -348.919 -104.106 -349.382 -13421.8 GPRESSURE: 2207600 381.818 301.791 -128.207 155.123 436.441 -247.994 -41.6356 -311.603 -1492.24 PRESSAVG: 2207600 439.758 99.2404 40.2848 99.2404 588.045 -75.8174 48.0059 -75.0636 -1066.28 GPRESSAVG: 2207600 445.295 103.6 38.3876 92.7439 589.913 -77.6259 49.3066 -76.7396 -1075.13 ENERGY: 2207600 6342.6732 12426.9706 4998.2285 264.9773 -113098.1705 1090.7271 0.4233 0.0000 35191.6472 -52782.5233 308.3273 -87974.1705 -52590.5024 309.0610 -12246.3553 -224.6600 457977.8393 -12.8263 -13.3088 SMD 2207700 -16.5456 -5.25191 -17.1433 0 -0 154.355 PRESSURE: 2207700 -11425.7 304.599 -63.7433 304.599 -11443.9 -278.114 -63.4838 -278.316 -12784.8 GPRESSURE: 2207700 831.014 -18.3623 38.8568 121.843 611.779 1.07877 -70.2816 -295.88 -899.907 PRESSAVG: 2207700 510.771 3.7275 62.5656 3.7275 533.028 -91.4667 62.1211 -94.9523 -1047.93 GPRESSAVG: 2207700 511.803 -0.586657 71.0524 3.59716 526.006 -95.3761 57.0548 -91.8134 -1038.98 ENERGY: 2207700 6411.1279 12292.4110 5037.4589 246.2510 -113103.1555 1036.5197 0.8575 0.0000 35374.0326 -52704.4968 309.9253 -88078.5293 -52515.5773 310.2159 -11884.8389 180.9619 455978.7281 -1.3756 -0.3902 SMD 2207800 -16.4209 -5.29551 -17.178 0 -0 166.063 PRESSURE: 2207800 -11902.3 209.086 52.8274 209.086 -12019.5 -471.821 51.2073 -482.517 -13084.6 GPRESSURE: 2207800 380.534 1.96948 -25.817 70.0101 -1.37442 -264.347 -17.1571 -162.426 -1276.58 PRESSAVG: 2207800 498.378 66.5783 127.888 66.5783 526.58 -130.07 126.883 -136.28 -1020.3 GPRESSAVG: 2207800 499.792 65.587 120.547 70.0782 534.667 -120.78 139.228 -132.139 -1023.51 ENERGY: 2207800 6363.3813 12262.6852 5038.7162 251.5016 -113114.7709 1082.7487 1.0746 0.0000 35431.8794 -52682.7841 310.4321 -88114.6635 -52498.2127 309.8824 -12335.4864 -299.1388 456611.6408 1.5511 3.6507 SMD 2207900 -16.1338 -5.61384 -16.9126 0 -0 73.4998 PRESSURE: 2207900 -12405.7 290.146 245.61 290.146 -11916.6 123.07 247.212 114.582 -13399.4 GPRESSURE: 2207900 -117.818 -171.894 145.264 306.67 380.04 120.061 58.2488 153.916 -1333.71 PRESSAVG: 2207900 536.465 68.7265 110.365 68.7265 598.059 -150.796 108.298 -161.123 -1080.15 GPRESSAVG: 2207900 538.676 65.9471 114.442 70.0419 600.44 -158.082 99.631 -158.229 -1078.68 ENERGY: 2207900 6422.7579 12308.0178 5015.0551 242.1266 -113035.7918 979.8772 1.1874 0.0000 35351.7588 -52715.0109 309.7301 -88066.7697 -52529.4380 310.0918 -12573.8784 -357.1631 457550.1833 18.1235 20.1443 SMD 2208000 -16.6529 -5.01203 -16.1863 0 0 -179.146 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2208000 -11824.8 43.0092 360.526 43.0092 -11968.6 -325.954 368.676 -320.921 -13000.4 GPRESSURE: 2208000 640.631 21.1193 114.975 112.622 668.657 -298.294 60.4471 -249.899 -902.557 PRESSAVG: 2208000 516.958 130.551 6.19975 130.551 645.747 -111.46 12.8499 -109.087 -1124.6 GPRESSAVG: 2208000 514.475 133.301 9.35524 146.392 654.129 -107.827 7.52147 -124.359 -1132.55 TIMING: 2208000 CPU: 21764.2, 0.0229639/step Wall: 21764.2, 0.0229639/step, 32.2197 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2208000 6437.8976 12274.9913 4975.2766 244.6338 -113319.1896 1261.5021 0.8271 0.0000 35411.8483 -52712.2128 310.2566 -88124.0611 -52527.0451 310.1400 -12264.5892 135.5773 456633.0295 12.7034 12.0177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2208000 WRITING COORDINATES TO DCD FILE AT STEP 2208000 WRITING COORDINATES TO RESTART FILE AT STEP 2208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2208000 FINISHED WRITING RESTART VELOCITIES SMD 2208100 -17.2742 -4.57329 -15.6255 0 0 -374.326 PRESSURE: 2208100 -11324.3 316 111.744 316 -11656.8 269.072 142.543 260.36 -13099.3 GPRESSURE: 2208100 612.438 77.102 -79.7796 127.965 594.377 217.312 -54.9824 284.697 -1053.95 PRESSAVG: 2208100 454.239 -9.0283 -9.23379 -9.0283 611.646 -99.7609 10.0914 -101.249 -1098.21 GPRESSAVG: 2208100 449.236 -9.68928 -17.5488 -28.828 605.614 -97.2046 19.753 -100.434 -1098.98 ENERGY: 2208100 6411.1479 12247.6567 5034.5783 242.5208 -113355.1844 1377.5828 1.1775 0.0000 35164.9198 -52875.6006 308.0932 -88040.5204 -52700.5406 309.7749 -12026.7863 50.9538 456170.1267 -10.7748 -14.7087 SMD 2208200 -16.6203 -4.49988 -16.3002 0 0 -140.263 PRESSURE: 2208200 -11673.1 176.472 600.458 176.472 -12163.7 -490.429 605.449 -491.536 -12657.8 GPRESSURE: 2208200 453.363 193.399 347.875 124.17 404.998 -154.812 482.885 -257.032 -867.592 PRESSAVG: 2208200 465.716 85.0393 66.2454 85.0393 596.321 -164.954 74.3348 -165.271 -1041.02 GPRESSAVG: 2208200 462.88 94.173 68.7028 88.5562 596.678 -161.73 71.0906 -162.784 -1030.07 ENERGY: 2208200 6424.6101 12075.3725 5036.1522 237.0380 -113090.3629 1154.3649 1.2108 0.0000 35294.6953 -52866.9192 309.2302 -88161.6145 -52682.1023 309.5267 -12164.8604 -3.0772 455828.3794 7.0059 9.8281 SMD 2208300 -16.4964 -5.08456 -16.591 0 0 -39.5871 PRESSURE: 2208300 -11290.9 -310.346 165.924 -310.346 -12239 -452.373 168.44 -444.734 -12582.7 GPRESSURE: 2208300 699.557 -209.938 140.358 -247.879 360.463 -370.152 -31.7498 -214.383 -706.66 PRESSAVG: 2208300 535.058 86.8827 106.436 86.8827 457.166 -151.801 110.382 -150.185 -1013.39 GPRESSAVG: 2208300 537.918 90.7619 117.003 79.9778 455.562 -157.558 109.914 -139.588 -1010.37 ENERGY: 2208300 6403.6730 12095.8943 5014.9913 252.2367 -113207.5840 1387.7460 1.4211 0.0000 35129.9505 -52921.6711 307.7868 -88051.6216 -52739.9984 309.2286 -12037.5508 117.7864 455806.5504 -7.0556 -5.6288 SMD 2208400 -16.7852 -5.72428 -16.6954 0 0 -3.66683 PRESSURE: 2208400 -11738.8 -123.965 274.858 -123.965 -11553.9 108.839 272.532 113.174 -13248 GPRESSURE: 2208400 484.791 -14.9625 120.657 -79.6341 667.192 234.336 68.7111 105.973 -1167.81 PRESSAVG: 2208400 483.874 16.7602 91.2132 16.7602 584.831 -124.678 91.2495 -118.958 -1045.12 GPRESSAVG: 2208400 490.487 4.92303 86.7108 30.2067 576.085 -122.782 93.9669 -118.27 -1049.61 ENERGY: 2208400 6297.3911 12197.8201 4991.6255 243.6726 -113147.0183 1133.9501 1.3188 0.0000 35227.9368 -53053.3033 308.6453 -88281.2401 -52868.9580 308.4617 -12180.2171 -5.2756 455995.5543 7.8632 5.6525 SMD 2208500 -17.1419 -5.81513 -16.7353 0 -0 9.82707 PRESSURE: 2208500 -12009 235.764 75.2571 235.764 -12508.7 -259.368 79.9658 -260.35 -13247.8 GPRESSURE: 2208500 53.5053 283.293 -21.2056 119.782 -110.546 25.6594 -18.902 -162.308 -1344.26 PRESSAVG: 2208500 477.79 15.639 92.8621 15.639 707.081 -82.6424 93.8939 -81.0376 -1149.65 GPRESSAVG: 2208500 473.231 22.102 90.7618 0.123295 710.384 -89.8081 94.2536 -75.8481 -1143.82 ENERGY: 2208500 6406.5370 12237.0368 5037.5398 256.2974 -113193.2617 1042.0041 1.9326 0.0000 35201.8927 -53010.0213 308.4171 -88211.9140 -52821.6185 308.9021 -12588.5169 -467.1004 456441.3567 11.7406 13.2650 SMD 2208600 -16.9906 -5.71053 -16.7617 0 -0 18.6558 PRESSURE: 2208600 -11790.5 434.997 206.434 434.997 -11526.1 83.2303 207.838 84.5553 -12367.5 GPRESSURE: 2208600 562.194 298.861 185.158 304.486 531.882 -41.0542 193.119 7.4749 -555.037 PRESSAVG: 2208600 453.059 131.099 68.982 131.099 595.954 -41.8741 70.8669 -42.7463 -986.945 GPRESSAVG: 2208600 460.384 119.276 67.5019 133.655 599.897 -38.2727 72.2474 -55.5256 -1001.68 ENERGY: 2208600 6280.4270 12232.4394 5030.0942 234.3551 -113182.2001 1058.4688 2.2443 0.0000 35249.9664 -53094.2050 308.8383 -88344.1714 -52904.0977 308.7407 -11894.6813 179.6795 456049.9470 20.6894 19.5334 SMD 2208700 -17.0879 -5.5437 -16.5234 0 0 -64.4727 PRESSURE: 2208700 -11943.8 305.827 107.645 305.827 -11650.9 425.114 106.573 423.222 -13590.2 GPRESSURE: 2208700 389.328 214.538 -1.26841 178.736 484.921 280.269 182.066 -9.66545 -1393.16 PRESSAVG: 2208700 498.62 109.796 218.056 109.796 482.425 -29.5717 220.758 -29.2454 -950.175 GPRESSAVG: 2208700 492.713 110.823 221.783 113.421 483.566 -32.743 230.874 -22.0318 -951.079 ENERGY: 2208700 6354.0288 12218.5833 5012.9710 257.7244 -113293.7569 1051.0587 2.2502 0.0000 35328.1870 -53068.9535 309.5236 -88397.1404 -52880.8673 309.1483 -12394.9427 -172.9710 456535.1492 10.2899 8.4001 SMD 2208800 -17.1416 -5.23996 -16.3789 0 0 -115.005 PRESSURE: 2208800 -11948.3 428.231 228.744 428.231 -11574.4 -47.5167 233.473 -59.4769 -12472.9 GPRESSURE: 2208800 312.301 372.198 150.4 179.073 456.922 -155.933 52.1937 -152.435 -719.721 PRESSAVG: 2208800 493.402 109.972 28.4243 109.972 645.149 -16.9367 30.8955 -19.8552 -1022.36 GPRESSAVG: 2208800 490.624 106.986 27.1066 122.566 644.719 -13.5078 23.878 -23.1088 -1019.65 ENERGY: 2208800 6411.5994 12248.0526 5033.2891 237.8742 -113417.6646 1170.6667 1.6058 0.0000 35263.9278 -53050.6491 308.9606 -88314.5769 -52862.8785 309.3461 -11998.5515 16.5006 456687.0325 38.7302 38.5640 SMD 2208900 -17.3421 -5.18623 -16.5212 0 0 -65.9459 PRESSURE: 2208900 -11927.6 459.291 36.3988 459.291 -11080.1 -129.314 52.4654 -136.159 -12812.5 GPRESSURE: 2208900 646.167 288.799 41.4847 325.762 647.585 -34.3286 88.2772 62.2897 -848.287 PRESSAVG: 2208900 443.455 108.642 109.77 108.642 664.356 -14.8374 119.456 -22.3125 -1100.17 GPRESSAVG: 2208900 450.675 118.448 107.535 104.781 656.523 -13.0201 117.229 -19.8506 -1092.33 ENERGY: 2208900 6412.0614 12321.3100 5033.6484 245.2181 -113541.3316 1284.4751 2.5206 0.0000 35134.8640 -53107.2340 307.8298 -88242.0980 -52917.6821 309.2716 -11940.0963 148.4885 456582.2419 2.5482 4.9566 SMD 2209000 -17.3713 -5.20697 -16.6185 0 0 -32.4737 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2209000 -11617.4 -243.415 -193.935 -243.415 -11584.5 280.291 -184.87 282.168 -13147.5 GPRESSURE: 2209000 696.512 -253.589 -164.41 -206.92 530.335 352.899 -111.69 313.625 -1058.53 PRESSAVG: 2209000 512.714 118.27 35.4877 118.27 638.91 -55.9019 47.4502 -57.7612 -1156.01 GPRESSAVG: 2209000 516.535 123.547 35.6888 110.474 649.918 -51.8169 53.3006 -59.3548 -1159.78 TIMING: 2209000 CPU: 21787.2, 0.0229524/step Wall: 21787.2, 0.0229524/step, 32.1972 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2209000 6415.3816 12272.3023 4981.0586 264.3917 -113569.3333 1305.5307 2.3956 0.0000 35339.7021 -52988.5707 309.6245 -88328.2728 -52806.9934 309.5465 -12116.4612 56.1069 455681.7403 -1.4634 2.2229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2209000 WRITING COORDINATES TO DCD FILE AT STEP 2209000 WRITING COORDINATES TO RESTART FILE AT STEP 2209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2209000 FINISHED WRITING RESTART VELOCITIES SMD 2209100 -17.1067 -5.20906 -16.392 0 0 -111.525 PRESSURE: 2209100 -12162.1 -252.233 -311.474 -252.233 -11779 -333.688 -298.394 -326.211 -13471.6 GPRESSURE: 2209100 176.853 151.155 -124.549 32.3369 499.084 -330.89 -230.401 -316.228 -1441.88 PRESSAVG: 2209100 541.387 31.5923 62.0858 31.5923 639.382 22.6723 72.8321 32.1634 -1253.89 GPRESSAVG: 2209100 532.836 26.3327 54.1842 46.8076 649.269 12.5373 69.7081 34.6572 -1251.61 ENERGY: 2209100 6423.8741 12227.7765 5017.3490 260.9908 -113249.2331 1051.7625 2.6860 0.0000 35273.9638 -52990.8303 309.0485 -88264.7941 -52804.5510 309.2845 -12470.8772 -255.3152 456699.9940 -24.3748 -23.1688 SMD 2209200 -17.1552 -5.17794 -16.196 0 0 -179.954 PRESSURE: 2209200 -12265.1 87.5081 256.103 87.5081 -11201.4 98.2582 271.31 103.589 -13264.3 GPRESSURE: 2209200 464.017 -96.4638 261.429 98.3092 1107.08 -0.778726 310.236 20.9725 -1129.22 PRESSAVG: 2209200 456.47 53.1824 96.4614 53.1824 739.575 -69.9469 110.269 -63.2388 -1218.47 GPRESSAVG: 2209200 457.309 43.7937 107.093 38.3946 729.236 -70.3588 106.859 -63.1282 -1216.92 ENERGY: 2209200 6402.5330 12295.0473 4986.5973 238.8178 -113556.1321 1277.2684 2.0789 0.0000 35221.3373 -53132.4521 308.5875 -88353.7894 -52939.4577 308.7540 -12243.6039 147.2924 455631.4769 -7.4749 -10.1247 SMD 2209300 -17.4237 -5.29374 -16.1528 0 0 -195.309 PRESSURE: 2209300 -12203.9 -370.426 182.273 -370.426 -11757.7 -181.956 200.687 -174.44 -13579.3 GPRESSURE: 2209300 447.35 -320.846 91.7873 -292.326 651.866 -111.174 181.788 -21.3726 -1389.76 PRESSAVG: 2209300 451.15 4.97882 111.796 4.97882 647.746 -74.8345 128.144 -68.3747 -1071.63 GPRESSAVG: 2209300 446.844 14.2037 115.645 14.6911 644.679 -63.213 132.417 -71.5279 -1073.29 ENERGY: 2209300 6403.3212 12183.9448 4979.0224 263.2659 -113088.0976 1068.9857 2.8707 0.0000 35055.2946 -53131.3925 307.1327 -88186.6871 -52945.2433 308.8153 -12513.6066 -96.8494 455891.8399 9.0888 6.0775 SMD 2209400 -17.1924 -5.19741 -16.1837 0 0 -184.932 PRESSURE: 2209400 -11481.5 -5.58142 468.66 -5.58142 -11307.1 143.904 482.113 143.486 -13411.9 GPRESSURE: 2209400 1023.25 10.1275 361.174 34.8233 1056.2 107.278 453.314 83.2181 -1294.15 PRESSAVG: 2209400 487.592 63.9577 58.8203 63.9577 790.619 67.6058 75.4347 74.03 -1225.87 GPRESSAVG: 2209400 482.904 64.275 57.7762 52.9082 787.065 61.9797 72.1639 71.542 -1228.84 ENERGY: 2209400 6384.5804 12391.3118 4974.9068 263.4111 -113500.8561 1273.8869 1.8691 0.0000 35109.7712 -53101.1187 307.6100 -88210.8899 -52918.9895 309.3753 -12066.8224 261.7686 455061.1063 17.4483 13.7091 SMD 2209500 -17.6141 -5.19292 -16.4567 0 0 -90.4258 PRESSURE: 2209500 -11908.7 -57.7844 399.796 -57.7844 -11617.3 -227.851 436.292 -256.733 -13397.4 GPRESSURE: 2209500 373.843 185.897 114.434 -74.4068 496.987 -161.022 348.148 -228.545 -1491.69 PRESSAVG: 2209500 552.778 77.7779 181.409 77.7779 609.6 -1.78379 201.027 -14.9467 -1115.7 GPRESSAVG: 2209500 554.169 92.3765 185.242 79.7202 609.671 -2.27848 193.645 -12.3575 -1120.9 ENERGY: 2209500 6432.4366 12262.8162 4956.3171 247.9421 -113336.3749 1040.4532 2.0000 0.0000 35227.5955 -53166.8141 308.6423 -88394.4095 -52980.1818 309.8609 -12307.7936 -206.9547 455655.3557 15.5602 14.3142 SMD 2209600 -16.8695 -5.29891 -16.2627 0 0 -158.171 PRESSURE: 2209600 -11532.8 -38.2656 241.624 -38.2656 -11601.5 13.8218 254.941 -2.93104 -13333.2 GPRESSURE: 2209600 567.178 41.033 31.4885 153.519 428.82 164.409 -33.8387 -64.6467 -907.779 PRESSAVG: 2209600 617.765 -13.9287 91.9213 -13.9287 623.625 -108.704 107.664 -127.22 -1232.32 GPRESSAVG: 2209600 621.46 -24.7845 77.4216 -4.93245 622.294 -102.461 120.745 -132.036 -1228.28 ENERGY: 2209600 6345.0599 12297.9527 4998.8505 256.2877 -113640.6108 1270.0806 1.9655 0.0000 35268.6698 -53201.7441 309.0022 -88470.4139 -53010.2675 309.2685 -12155.8268 29.4064 454548.7739 3.0246 5.1589 SMD 2209700 -16.7116 -5.68427 -16.9817 0 -0 91.2527 PRESSURE: 2209700 -11472.4 -92.502 223.262 -92.502 -11581.5 -437.653 230.894 -435.574 -13301.5 GPRESSURE: 2209700 685.56 -125.532 197.349 -69.1182 497.971 -55.8904 76.7973 -123.258 -968.534 PRESSAVG: 2209700 502.933 2.61781 71.5514 2.61781 634.698 4.01426 83.023 0.141583 -1172.22 GPRESSAVG: 2209700 504.696 -9.65979 74.382 5.56521 628.356 6.86272 87.3751 1.81398 -1158.56 ENERGY: 2209700 6338.9239 12246.6356 5013.6815 249.6922 -113351.3694 1215.6442 1.5066 0.0000 35048.8151 -53236.4702 307.0759 -88285.2853 -53053.6077 308.7420 -12118.4842 71.6657 456101.6216 -11.5299 -8.5045 SMD 2209800 -16.4381 -5.40729 -17.3541 0 -0 220.294 PRESSURE: 2209800 -11439.2 171.934 24.7246 171.934 -11312.1 -268.866 30.7877 -261.642 -12920.2 GPRESSURE: 2209800 638.342 -24.1738 -93.9638 154.163 900.243 -81.9453 -17.1357 42.4847 -934.982 PRESSAVG: 2209800 484.443 44.2724 14.8114 44.2724 579.935 -46.7237 23.6259 -42.6514 -1031.37 GPRESSAVG: 2209800 484.949 47.4736 22.3428 32.5913 585.447 -49.7581 17.0384 -33.1706 -1037.6 ENERGY: 2209800 6466.6431 12237.7849 5001.2897 238.8400 -113436.0225 1097.2814 2.2319 0.0000 35113.7688 -53278.1828 307.6450 -88391.9515 -53089.7475 308.2225 -11890.4866 201.2010 454423.2099 11.0010 10.9311 SMD 2209900 -16.9502 -5.35081 -17.4384 0 -0 249.205 PRESSURE: 2209900 -11995.9 220.633 -344.066 220.633 -11676.4 -123.267 -337.192 -115.765 -13208.4 GPRESSURE: 2209900 374.938 -25.2455 -238.072 199.239 755.532 -57.8549 -279.629 -110.889 -1271.5 PRESSAVG: 2209900 500.983 60.5597 1.91103 60.5597 557.605 -80.2546 8.78613 -72.1623 -1114.43 GPRESSAVG: 2209900 504.074 66.6241 -0.348042 59.1842 563.181 -89.7688 10.2132 -77.6324 -1122.44 ENERGY: 2209900 6385.1942 12357.4934 4921.1351 232.7640 -113355.6601 1155.8994 1.7160 0.0000 34979.3103 -53322.1475 306.4670 -88301.4579 -53137.6390 308.0682 -12293.5594 -47.0092 454842.3189 -18.6150 -18.3936 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2210000 -16.8749 -5.09861 -16.6029 0 0 -41.3646 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2210000 -11677.8 233.849 -314.524 233.849 -11436.7 63.0315 -308.81 70.8124 -13319.9 GPRESSURE: 2210000 548.155 44.6773 -198.957 100.61 683.736 150.034 -228.656 60.5506 -1250.24 PRESSAVG: 2210000 616.835 67.7261 -87.791 67.7261 726.544 6.92277 -82.2415 11.4337 -1286.83 GPRESSAVG: 2210000 616.602 72.1341 -88.0579 69.6832 726.756 14.8412 -80.8044 6.81161 -1284.49 TIMING: 2210000 CPU: 21810.1, 0.0229025/step Wall: 21810.1, 0.0229025/step, 32.1208 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210000 6410.2103 12170.1818 4954.1024 269.0347 -113454.7563 1255.3087 1.5097 0.0000 35084.7996 -53309.6090 307.3912 -88394.4086 -53124.1012 308.2465 -12144.8009 -6.1151 455131.1303 18.8498 19.6210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2210000 WRITING COORDINATES TO DCD FILE AT STEP 2210000 WRITING COORDINATES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART VELOCITIES SMD 2210100 -16.9229 -4.86209 -15.897 0 0 -286.956 PRESSURE: 2210100 -11625.1 81.4091 -7.9749 81.4091 -11224.3 174.379 8.16866 182.33 -13019.2 GPRESSURE: 2210100 450.906 -65.8927 -69.9291 -92.8183 668.125 120.275 130.569 -20.889 -957.309 PRESSAVG: 2210100 566.254 129.613 26.3704 129.613 699.404 16.5703 35.6583 24.7109 -1308.44 GPRESSAVG: 2210100 556.43 125.629 21.3247 132.609 691.29 12.2414 19.9859 31.2918 -1301.35 ENERGY: 2210100 6343.4858 12254.5010 4977.9852 262.0570 -113136.1628 1036.0678 2.0863 0.0000 34956.4826 -53303.4973 306.2670 -88259.9799 -53123.1122 307.8218 -11956.1954 53.9074 457212.3232 -14.2621 -17.8753 SMD 2210200 -16.7234 -4.73179 -15.8212 0 0 -313.643 PRESSURE: 2210200 -11865 234.913 116.342 234.913 -11350.2 -43.2409 126.505 -36.0651 -13547.9 GPRESSURE: 2210200 537.416 96.3067 64.9558 158.775 568.416 -5.50165 130.303 11.0264 -1421.79 PRESSAVG: 2210200 501.216 51.0876 -75.1626 51.0876 712.871 -2.97118 -60.3382 5.87982 -1158.88 GPRESSAVG: 2210200 514.363 53.4191 -71.8681 46.9885 715.264 1.59728 -53.854 13.2202 -1161.29 ENERGY: 2210200 6465.8255 12175.6103 5006.3773 249.5533 -113588.0600 1395.1118 0.9934 0.0000 35031.5045 -53263.0839 306.9243 -88294.5884 -53084.4767 307.4376 -12254.3564 -105.3192 456175.0913 18.4037 22.7797 SMD 2210300 -16.5859 -4.18651 -15.8849 0 0 -291.84 PRESSURE: 2210300 -12031.1 150.008 194.006 150.008 -11424.8 -505.871 207.027 -503.965 -13598.7 GPRESSURE: 2210300 173.5 31.5588 65.96 161.463 528.799 -261.786 140.616 -363.68 -1399.86 PRESSAVG: 2210300 347.43 66.1991 -26.5679 66.1991 812.456 -134.477 -16.3943 -131.944 -1122.76 GPRESSAVG: 2210300 339.908 68.5906 -35.8242 67.5628 809.167 -128.832 -16.4829 -140.931 -1122.05 ENERGY: 2210300 6393.9370 12286.4993 4943.8463 245.7730 -113336.1181 1047.1583 1.9835 0.0000 35146.6522 -53270.2685 307.9331 -88416.9208 -53080.5223 309.0440 -12351.5351 -232.5194 456688.7676 12.3748 9.0080 SMD 2210400 -16.6666 -4.07226 -16.0903 0 0 -220.835 PRESSURE: 2210400 -11463.6 393.541 701.199 393.541 -11281.6 40.3666 713.871 39.3958 -12900.7 GPRESSURE: 2210400 727.247 453.256 451.938 347.175 735.034 53.0582 491.186 59.1185 -634.514 PRESSAVG: 2210400 466.384 124.446 29.5008 124.446 770.288 -81.1098 46.3962 -81.8179 -1217.61 GPRESSAVG: 2210400 464.216 121.671 36.8148 133.869 781.168 -90.9953 40.684 -73.7988 -1215.38 ENERGY: 2210400 6216.5583 12188.0274 5031.5085 240.5404 -113636.2494 1366.2881 1.5741 0.0000 35323.4748 -53268.2779 309.4823 -88591.7526 -53080.7310 308.3236 -11881.9725 275.9227 455779.6616 6.3539 10.0012 SMD 2210500 -17.1755 -4.64335 -16.4567 0 0 -93.8969 PRESSURE: 2210500 -12004.1 352.136 142.355 352.136 -11592.2 -86.8701 160.291 -84.7808 -12780.9 GPRESSURE: 2210500 372.376 320.275 -77.8528 240.187 396.028 -116.105 -106.729 49.3764 -817.458 PRESSAVG: 2210500 426.378 242.3 -7.14443 242.3 686.03 43.924 5.58947 47.1769 -1131.09 GPRESSAVG: 2210500 431.447 241.205 -17.5622 232.726 693.648 43.4485 20.4063 44.0967 -1135.4 ENERGY: 2210500 6296.8966 12204.6460 4995.3191 252.6098 -113617.3238 1277.8355 0.5454 0.0000 35334.7585 -53254.7129 309.5812 -88589.4714 -53064.2590 308.6588 -12125.7145 -16.3515 456016.3404 -6.2265 -3.4345 SMD 2210600 -17.0863 -5.63821 -16.6087 0 0 -41.4494 PRESSURE: 2210600 -11772.3 466.578 85.3628 466.578 -11450 95.4244 92.7223 100.911 -13086.3 GPRESSURE: 2210600 729.121 161.309 60.5092 235.441 818.175 191.341 -30.446 -264.364 -1003.72 PRESSAVG: 2210600 495.626 113.28 68.362 113.28 714.86 -43.9414 76.7671 -41.0003 -1211.03 GPRESSAVG: 2210600 492.396 118.012 80.2585 107.136 714.021 -44.5199 72.1662 -47.0906 -1212.38 ENERGY: 2210600 6411.7303 12261.5407 5000.6523 262.6374 -113542.6142 1357.0005 0.8985 0.0000 35060.0377 -53188.1167 307.1742 -88248.1544 -53004.8099 308.5077 -12102.8859 181.1923 455743.0247 -0.1819 -1.9869 SMD 2210700 -17.1705 -6.38099 -17.0254 0 -0 102.984 PRESSURE: 2210700 -11896.7 514.501 -198.269 514.501 -12028.7 294.564 -196.94 301.95 -12911.2 GPRESSURE: 2210700 468.833 262.986 -91.7535 361.316 592.799 249.299 6.81883 -24.1099 -1035.98 PRESSAVG: 2210700 443.481 155.323 52.3884 155.323 695.18 90.9161 54.5677 94.6893 -1093.23 GPRESSAVG: 2210700 450.084 149.205 54.7291 166.683 683.046 94.6583 62.6526 96.1815 -1097.29 ENERGY: 2210700 6334.5910 12201.0415 4976.1842 245.3860 -113474.8977 1324.2917 0.6680 0.0000 35175.5402 -53217.1950 308.1862 -88392.7351 -53034.9519 308.6421 -12278.8906 8.5521 455986.3554 15.1424 11.9470 SMD 2210800 -17.48 -5.84839 -16.7327 0 -0 0.952432 PRESSURE: 2210800 -11674.6 -31.9445 207.062 -31.9445 -11707.9 -185.163 211.063 -178.602 -13350.5 GPRESSURE: 2210800 457.54 -69.3049 261.068 6.29542 559.715 -65.9462 95.6774 -343.238 -1334.7 PRESSAVG: 2210800 457.457 113.364 57.162 113.364 627.062 -19.3453 58.5727 -11.6998 -1043.24 GPRESSAVG: 2210800 443.631 120.515 49.452 121.116 631.065 -21.3099 50.1515 -8.6436 -1036.95 ENERGY: 2210800 6370.0967 12125.7478 4987.6353 247.1905 -113401.3206 1269.7893 1.0358 0.0000 35098.1032 -53301.7219 307.5078 -88399.8251 -53120.2486 308.7659 -12244.3239 -105.8152 456996.0467 13.7603 12.5834 SMD 2210900 -17.3563 -4.99355 -16.2868 0 0 -154.305 PRESSURE: 2210900 -11634.3 -111.265 -69.6571 -111.265 -11566.3 -83.6073 -48.6393 -82.5159 -13095.1 GPRESSURE: 2210900 739.852 -33.1038 53.1938 -13.4497 892.067 -263.356 56.7921 -214.612 -1075.47 PRESSAVG: 2210900 531.347 124.189 19.5618 124.189 565.227 58.738 29.8832 62.7896 -1132.49 GPRESSAVG: 2210900 545.251 120.543 30.2191 116.921 567.452 62.6703 21.862 57.3156 -1145.24 ENERGY: 2210900 6306.2988 12214.3306 4983.1559 258.1107 -113585.5202 1456.4828 1.4198 0.0000 35103.1171 -53262.6044 307.5517 -88365.7215 -53078.6477 308.4239 -12098.5597 185.4842 456286.4378 -11.9707 -10.8471 SMD 2211000 -16.8981 -4.5488 -16.1624 0 0 -197.89 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2211000 -12235.8 174.493 -68.6066 174.493 -12141.9 39.5548 -62.9012 51.5664 -13828.6 GPRESSURE: 2211000 -16.7519 25.6608 122.943 46.6312 89.8139 60.3427 44.3268 -45.3551 -1369.97 PRESSAVG: 2211000 541.366 80.2813 33.0488 80.2813 601.207 -1.3237 50.9011 2.21492 -1143.52 GPRESSAVG: 2211000 534.196 80.6542 24.106 73.6297 597.017 -3.44511 64.1042 0.866 -1125.91 TIMING: 2211000 CPU: 21833, 0.0229224/step Wall: 21833, 0.0229224/step, 32.1423 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2211000 6390.8060 12178.1551 5019.9109 262.6896 -113353.1316 1253.5997 1.3458 0.0000 35004.8983 -53241.7262 306.6911 -88246.6245 -53061.2688 308.7306 -12735.4306 -432.3021 456889.2180 -0.3153 1.7675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2211000 WRITING COORDINATES TO DCD FILE AT STEP 2211000 WRITING COORDINATES TO RESTART FILE AT STEP 2211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2211000 FINISHED WRITING RESTART VELOCITIES SMD 2211100 -16.5807 -4.14179 -16.1199 0 0 -212.983 PRESSURE: 2211100 -11421.4 -134.534 61.7637 -134.534 -11396.5 92.3806 68.3678 96.4416 -12894.1 GPRESSURE: 2211100 783.929 -114.719 -5.3584 -203.608 754.08 91.8876 46.1894 35.2923 -746.233 PRESSAVG: 2211100 459.071 100.091 -6.51782 100.091 517.375 -10.7451 0.080204 -1.78655 -1050.06 GPRESSAVG: 2211100 455.949 102.035 -15.3112 107.856 511.023 -11.7407 -4.07373 -5.94189 -1050.72 ENERGY: 2211100 6414.4436 12390.6196 4981.2081 233.9909 -113662.4999 1423.9003 1.3935 0.0000 35017.5980 -53199.3459 306.8024 -88216.9439 -53017.3475 308.8672 -11904.0074 263.9254 454802.6824 -24.5366 -27.9163 SMD 2211200 -16.6128 -4.26408 -16.0573 0 0 -235.068 PRESSURE: 2211200 -12136.3 422.654 69.8497 422.654 -11746.7 -183.289 78.8038 -175.609 -13489.5 GPRESSURE: 2211200 330.994 318.123 80.1517 248.911 275.674 -155.501 87.2638 -131.977 -1262.26 PRESSAVG: 2211200 569.356 79.7759 -1.8555 79.7759 639.318 -18.2468 9.78753 -11.6652 -1242.95 GPRESSAVG: 2211200 574.094 76.0468 4.93109 74.3778 642.346 -13.0393 8.61289 -13.7005 -1246.04 ENERGY: 2211200 6299.2498 12279.5407 4982.0128 254.0540 -113253.9717 983.3828 1.6184 0.0000 35204.3412 -53249.7721 308.4385 -88454.1132 -53065.7626 308.8584 -12457.5194 -218.5295 455525.2236 -11.4259 -9.8654 LDB: ============= START OF LOAD BALANCING ============== 21845.2 LDB: ============== END OF LOAD BALANCING =============== 21845.2 SMD 2211300 -16.7717 -4.69542 -16.0165 0 0 -249.612 PRESSURE: 2211300 -11712.1 0.278112 -248.537 0.278112 -11734.5 48.7219 -239.888 48.29 -12921.5 GPRESSURE: 2211300 537.117 -66.8002 -17.1193 114.169 409.243 -63.6913 -20.9332 -19.6541 -864.804 PRESSAVG: 2211300 479.124 77.5521 37.0998 77.5521 510.879 -124.193 46.031 -121.859 -1022.02 GPRESSAVG: 2211300 477.585 82.1792 53.5848 73.0739 520.84 -137.38 46.5782 -117.307 -1025.56 ENERGY: 2211300 6392.6393 12151.5600 4994.3488 229.2688 -113469.3356 1178.6722 1.0079 0.0000 35265.0075 -53256.8312 308.9701 -88521.8388 -53074.6595 308.8095 -12122.6925 27.1856 455264.7242 -10.6716 -9.0449 LDB: ============= START OF LOAD BALANCING ============== 21847.5 LDB: TIME 21847.5 LOAD: AVG 1.51228 MAX 1.5435 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23067 LDB: TIME 21847.5 LOAD: AVG 1.51228 MAX 1.5435 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23067 LDB: ============== END OF LOAD BALANCING =============== 21847.5 SMD 2211400 -16.797 -5.37747 -16.297 0 0 -152.499 PRESSURE: 2211400 -11373.9 -11.6821 252.033 -11.6821 -11516.6 99.4754 259.799 107.657 -12812.6 GPRESSURE: 2211400 675.03 -123.304 212.876 86.5911 558.181 118.32 175.868 -86.2438 -936.076 PRESSAVG: 2211400 604.637 121.31 -80.6888 121.31 584.396 12.3424 -71.7982 13.168 -1112.02 GPRESSAVG: 2211400 597.307 108.281 -88.9917 127.202 572.58 13.9435 -74.6315 14.1863 -1109.86 ENERGY: 2211400 6358.5536 12213.5963 4983.6082 268.3063 -113189.1955 1000.4745 0.9618 0.0000 35016.5256 -53347.1692 306.7930 -88363.6948 -53162.5004 307.9663 -11901.0566 99.0453 456424.2327 25.6721 20.0087 SMD 2211500 -16.7803 -5.6223 -16.9597 0 -0 77.3619 PRESSURE: 2211500 -11939.2 317.073 498.036 317.073 -11768.6 -69.5604 508.269 -62.0744 -13248.4 GPRESSURE: 2211500 -18.0232 178.19 215.422 268.289 474.217 -6.49689 525.599 -108.405 -1208.71 PRESSAVG: 2211500 421.278 156.089 186.2 156.089 520.621 -87.7347 194.247 -79.4168 -1019.51 GPRESSAVG: 2211500 427.488 152.507 180.998 161.54 523.441 -77.6743 187.187 -81.5388 -1022.41 ENERGY: 2211500 6502.4611 12079.2308 4919.3600 239.7289 -113413.4758 1218.9757 1.0724 0.0000 35109.7200 -53342.9270 307.6095 -88452.6469 -53156.3492 307.7981 -12318.7311 -250.8393 456604.5177 -25.8686 -23.8270 SMD 2211600 -16.8945 -5.66972 -17.2172 0 -0 166.456 PRESSURE: 2211600 -11288.3 123.458 52.9923 123.458 -11096.8 -249.721 59.0389 -238.617 -12573.8 GPRESSURE: 2211600 871.832 72.4138 90.8213 157.935 702.516 -279.295 98.1548 -153.434 -327.335 PRESSAVG: 2211600 479.71 83.7714 90.1941 83.7714 474.437 -38.0301 99.3573 -27.1323 -1040.87 GPRESSAVG: 2211600 487.656 102.034 85.8593 85.5721 476.013 -44.0515 121.993 -16.0203 -1040.04 ENERGY: 2211600 6378.7054 12111.6034 5017.1260 240.8335 -113612.8320 1460.0312 0.9379 0.0000 35114.9038 -53288.6909 307.6549 -88403.5946 -53104.8262 307.9233 -11652.9759 415.6707 456082.9232 -28.9087 -25.4557 SMD 2211700 -16.9528 -5.28397 -16.5664 0 0 -59.9623 PRESSURE: 2211700 -11695.6 489.363 598.32 489.363 -11930.6 522.942 601.15 528.58 -13355.7 GPRESSURE: 2211700 186.271 192.092 407.653 -4.34704 81.8528 502.487 434.737 323.344 -1173.62 PRESSAVG: 2211700 565.935 72.0081 154.129 72.0081 416.38 47.2215 161.561 54.6501 -1053.57 GPRESSAVG: 2211700 566.59 75.9047 169.924 65.4653 424.021 46.939 142.364 43.8313 -1052.72 ENERGY: 2211700 6420.6021 12258.2676 4999.9020 252.9930 -113621.4628 1291.5977 0.5718 0.0000 35100.3386 -53297.1899 307.5273 -88397.5285 -53115.5295 308.4007 -12327.2858 -301.8335 455917.0041 -23.7527 -20.7025 SMD 2211800 -16.9305 -4.87251 -15.8067 0 0 -324.235 PRESSURE: 2211800 -11589.1 163.047 318.161 163.047 -11255.9 89.3352 332.974 90.85 -13433.4 GPRESSURE: 2211800 690.06 150.372 178.112 -140.743 909.886 54.0409 92.1952 7.35847 -1039.39 PRESSAVG: 2211800 655.831 83.8494 56.292 83.8494 443.247 28.0126 65.2777 31.6213 -1100.65 GPRESSAVG: 2211800 656.253 71.4258 40.3048 81.8599 447.906 32.6147 65.4381 16.0294 -1099.2 ENERGY: 2211800 6381.1149 12255.8727 4954.4597 243.5950 -113530.1609 1240.9273 0.8955 0.0000 35120.3618 -53332.9339 307.7028 -88453.2958 -53147.0764 308.4143 -12092.7888 186.8510 455822.2010 -0.5225 1.6542 SMD 2211900 -16.8889 -4.71087 -15.7467 0 0 -345.401 PRESSURE: 2211900 -11203.4 360.879 149.818 360.879 -11601.2 478.355 166.808 476.605 -13315.6 GPRESSURE: 2211900 805.636 299.716 -78.0094 370.299 704.166 412.072 133.171 386.129 -1033.27 PRESSAVG: 2211900 561.741 54.969 117.764 54.969 432.965 -47.7268 133.9 -50.9458 -1020.48 GPRESSAVG: 2211900 554.731 58.9659 117.802 58.4757 432.074 -51.1272 138.602 -37.219 -1021.18 ENERGY: 2211900 6435.6393 12252.0123 4950.1923 237.6682 -113034.3492 992.7771 1.1827 0.0000 34812.8932 -53351.9840 305.0089 -88164.8772 -53176.0604 307.7525 -12040.0931 158.8424 457027.8181 -8.5927 -11.4594 SMD 2212000 -17.0776 -4.83892 -16.4787 0 0 -91.4607 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2212000 -12279.2 347.777 186.324 347.777 -11723.4 255.765 195.861 274.412 -13499.4 GPRESSURE: 2212000 50.6584 410.202 -67.1045 129.667 701.784 35.8607 107.458 346.078 -1466.48 PRESSAVG: 2212000 414.549 103.438 36.7164 103.438 525.012 54.7829 52.0967 65.2824 -980.594 GPRESSAVG: 2212000 422.168 107.133 34.8626 104.004 516.223 43.5291 52.9132 73.8815 -987.255 TIMING: 2212000 CPU: 21855.9, 0.0228973/step Wall: 21855.9, 0.0228973/step, 32.1008 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2212000 6455.2035 12198.3291 4933.7004 248.8855 -113275.0673 1011.0090 2.1600 0.0000 35158.2641 -53267.5156 308.0348 -88425.7797 -53089.4742 307.6167 -12500.6503 -238.0125 456134.0089 -13.6779 -16.2877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2212000 WRITING COORDINATES TO DCD FILE AT STEP 2212000 WRITING COORDINATES TO RESTART FILE AT STEP 2212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2212000 FINISHED WRITING RESTART VELOCITIES SMD 2212100 -17.2018 -5.2402 -16.8339 0 -0 31.5806 PRESSURE: 2212100 -11784.9 116.494 61.0709 116.494 -11914.1 1.73526 70.8656 25.5064 -13854.6 GPRESSURE: 2212100 361.104 169.276 -174.122 99.8208 390.037 98.0966 119.558 -50.4229 -1525.13 PRESSAVG: 2212100 569.238 58.6273 -13.1946 58.6273 547.265 67.8466 -5.13562 90.0532 -1109.56 GPRESSAVG: 2212100 566.31 56.6477 -3.35826 59.467 543.755 82.229 -3.584 84.17 -1104.58 ENERGY: 2212100 6470.1412 12184.9169 5005.9689 248.4201 -113535.5043 1177.4558 2.9685 0.0000 35245.6372 -53199.9958 308.8004 -88445.6329 -53018.1733 308.8438 -12517.8700 -257.9965 455743.5703 2.3154 1.8302 SMD 2212200 -17.1168 -5.78621 -17.0061 0 -0 91.0457 PRESSURE: 2212200 -11270.8 306.028 -151.39 306.028 -11280.1 -73.5308 -148.448 -59.6032 -12692.8 GPRESSURE: 2212200 1183.48 41.5713 -194.223 -6.37763 1040.82 -188.957 -218.197 -69.4352 -519.454 PRESSAVG: 2212200 531.999 0.718493 92.9922 0.718493 538.911 23.5364 101.038 41.8511 -992.492 GPRESSAVG: 2212200 524.395 7.96196 94.9644 -7.61758 541.68 22.2653 97.8458 41.8904 -997.609 ENERGY: 2212200 6342.1905 12231.3030 5006.4453 262.1824 -113689.7675 1360.3859 1.3971 0.0000 35268.5528 -53217.3106 309.0011 -88485.8634 -53034.7890 309.6778 -11747.9056 568.2797 454517.6948 26.1391 22.8222 SMD 2212300 -17.3771 -5.77019 -16.7972 0 -0 18.1448 PRESSURE: 2212300 -11425 -142.843 281.411 -142.843 -11356.2 312.998 286.892 316.995 -12896.8 GPRESSURE: 2212300 674.304 -103.012 98.3284 -85.745 628.956 262.733 46.6994 233.618 -786.661 PRESSAVG: 2212300 585.647 46.5356 54.7017 46.5356 555.897 -3.90943 56.7676 8.17595 -1176.46 GPRESSAVG: 2212300 581.001 42.9123 58.1817 58.2973 555.807 -15.9264 51.7077 13.4009 -1176.44 ENERGY: 2212300 6379.7219 12128.8881 5004.9475 256.9690 -113542.3161 1174.5382 1.1364 0.0000 35350.4182 -53245.6968 309.7184 -88596.1150 -53059.1934 309.1438 -11892.6951 172.1997 454607.3246 -11.6378 -13.2105 SMD 2212400 -17.1782 -5.35867 -16.498 0 0 -86.1579 PRESSURE: 2212400 -11550.5 -398.741 288.892 -398.741 -11167.2 181.699 299.775 184.2 -13066.8 GPRESSURE: 2212400 365.189 -50.1074 224.255 -102.261 757.485 137.541 70.8007 18.2331 -1203.13 PRESSAVG: 2212400 470.699 19.3269 56.4673 19.3269 659.187 49.2333 64.2416 53.9679 -1110.93 GPRESSAVG: 2212400 474.933 15.492 44.2852 28.2349 657.314 69.9422 65.5993 53.1986 -1098.95 ENERGY: 2212400 6386.9281 12201.1570 5059.8922 225.6856 -113182.9757 1071.5422 1.7759 0.0000 34917.3235 -53318.6711 305.9239 -88235.9946 -53134.5179 308.0848 -11928.1381 -26.8196 456141.2573 6.3192 11.1000 SMD 2212500 -16.9384 -5.03434 -16.4389 0 0 -107.044 PRESSURE: 2212500 -12102.5 -144.477 5.30879 -144.477 -12270.3 237.97 9.89449 237.838 -13250.5 GPRESSURE: 2212500 110.111 -194.271 -186.182 -164.501 50.9646 5.43536 -74.2816 44.9565 -1188.5 PRESSAVG: 2212500 537.141 23.3096 1.90252 23.3096 502.399 -46.8955 9.06773 -46.6104 -1064.09 GPRESSAVG: 2212500 542.988 26.7943 3.51985 13.3257 506.522 -54.2744 7.9993 -46.2915 -1068.51 ENERGY: 2212500 6352.2690 12216.4096 4987.2135 238.9057 -113585.2217 1194.6102 1.8651 0.0000 35268.2164 -53325.7321 308.9982 -88593.9485 -53137.5042 308.3366 -12541.0909 -342.4746 455653.6885 -8.1847 -6.3340 SMD 2212600 -17.0174 -5.19625 -16.5724 0 0 -60.9988 PRESSURE: 2212600 -11558.2 -76.1253 190.635 -76.1253 -11754.9 87.1624 193.901 86.7011 -12367 GPRESSURE: 2212600 657.022 -59.1054 44.6623 -14.3373 743.132 -86.401 290.56 -237.376 -589.66 PRESSAVG: 2212600 433.899 -3.27487 41.9543 -3.27487 518.425 -44.1127 45.8548 -43.759 -952.622 GPRESSAVG: 2212600 427.596 1.79464 48.0463 -16.1412 515.94 -47.635 47.6218 -52.9398 -954.609 ENERGY: 2212600 6409.9915 12242.3996 4987.0500 225.8579 -113455.7575 1123.3741 1.9123 0.0000 35077.0231 -53388.1490 307.3231 -88465.1721 -53207.2352 308.1162 -11893.3743 270.1649 455094.8960 -0.0994 -3.6911 SMD 2212700 -17.0106 -5.36564 -16.9073 0 -0 54.9849 PRESSURE: 2212700 -11979.5 177.746 -306.146 177.746 -11899.5 123.936 -293.622 119.23 -12875.6 GPRESSURE: 2212700 101.282 59.0512 -169.857 189.521 456.343 121.528 -173.947 -47.0335 -939.707 PRESSAVG: 2212700 402.715 7.7057 -21.6373 7.7057 464.611 -156.699 -12.8552 -160.29 -883.97 GPRESSAVG: 2212700 403.327 3.81886 -22.8986 4.48421 462.914 -151.465 -9.96045 -157.83 -881.49 ENERGY: 2212700 6445.1684 12184.3794 5001.8080 245.6104 -113396.7068 1080.4071 2.1632 0.0000 35058.0890 -53379.0814 307.1572 -88437.1703 -53193.9217 308.1213 -12251.5481 -127.3605 455130.2362 -5.5478 -5.0830 SMD 2212800 -16.8202 -5.61123 -16.9285 0 -0 61.9941 PRESSURE: 2212800 -12126.2 -191.016 145.021 -191.016 -11600.2 286.804 164.39 279.01 -13164.3 GPRESSURE: 2212800 123.947 -118.097 226.748 -121.771 410.966 365.269 387.935 168.282 -1251.09 PRESSAVG: 2212800 465.803 32.8877 -18.104 32.8877 493.027 -99.5267 -4.72726 -105.128 -1064.2 GPRESSAVG: 2212800 467.916 32.2113 -14.1643 49.0096 490.803 -95.3737 -5.58372 -106.363 -1064.85 ENERGY: 2212800 6400.1558 12198.4275 5075.1569 229.4054 -113402.4000 944.2400 2.3172 0.0000 35217.4647 -53335.2326 308.5535 -88552.6973 -53143.0324 309.1742 -12296.8999 -238.7245 455436.6815 -35.1245 -35.3784 SMD 2212900 -17.2478 -5.10976 -16.7841 0 -0 11.514 PRESSURE: 2212900 -11522.2 -108.095 140.15 -108.095 -11723.8 -125.532 162.711 -129.563 -13340 GPRESSURE: 2212900 536.149 -126.856 207.592 -142.463 328.402 -124.528 230.846 95.5427 -1370.98 PRESSAVG: 2212900 418.475 -36.196 20.335 -36.196 628.981 -28.2486 42.1992 -35.9703 -962.274 GPRESSAVG: 2212900 420.746 -43.3961 18.5843 -38.4596 628.843 -41.5651 33.6776 -33.5463 -972.613 ENERGY: 2212900 6398.8781 12300.5356 4955.5458 247.5188 -113337.2430 955.6363 3.0182 0.0000 35192.6361 -53283.4741 308.3360 -88476.1102 -53091.0872 308.5892 -12195.3587 -168.8087 455379.3130 28.3941 25.6585 SMD 2213000 -17.3423 -5.23625 -16.4731 0 0 -96.8952 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2213000 -11348.7 414.934 -12.7508 414.934 -11003 -121.13 8.45529 -124.528 -12757.8 GPRESSURE: 2213000 1005.47 329.691 -229.468 367.543 851.537 -36.7698 -49.7267 -48.2388 -438.325 PRESSAVG: 2213000 466.29 -18.5841 86.1306 -18.5841 618.851 -34.5608 107.312 -36.7665 -1104.7 GPRESSAVG: 2213000 471.604 -19.0402 84.5464 -21.4162 618.568 -30.0787 106.629 -31.06 -1098.21 TIMING: 2213000 CPU: 21878.7, 0.0228207/step Wall: 21878.7, 0.0228207/step, 31.9871 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2213000 6412.2846 12196.1453 5044.6227 236.5048 -113868.4187 1456.5242 2.7495 0.0000 35226.8531 -53292.7345 308.6358 -88519.5876 -53105.8397 308.9484 -11703.1696 472.8936 453721.1999 -6.5182 -2.6787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2213000 WRITING COORDINATES TO DCD FILE AT STEP 2213000 WRITING COORDINATES TO RESTART FILE AT STEP 2213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2213000 FINISHED WRITING RESTART VELOCITIES SMD 2213100 -17.4432 -5.61808 -16.5779 0 0 -60.8213 PRESSURE: 2213100 -11790.9 16.3009 119.516 16.3009 -11349.2 -108.977 145.284 -116.041 -13241.2 GPRESSURE: 2213100 503.427 116.67 30.1351 77.0711 802.295 -143.367 -8.39577 -154.089 -1339.97 PRESSAVG: 2213100 407.023 31.754 -57.5098 31.754 579.893 39.094 -23.4396 28.2278 -1056.09 GPRESSAVG: 2213100 400.859 38.9306 -55.8972 21.6671 587.482 45.6266 -5.13562 14.7717 -1043.94 ENERGY: 2213100 6399.3217 12326.9879 5002.2703 238.5869 -113538.0405 1126.8138 3.4658 0.0000 35051.8738 -53388.7203 307.1027 -88440.5941 -53197.4659 309.3056 -12127.0959 -11.4145 455144.6680 -23.0572 -18.5318 SMD 2213200 -17.0507 -5.98666 -16.6207 0 0 -46.2905 PRESSURE: 2213200 -12334 507.454 39.8329 507.454 -11644.8 359.749 58.308 353.571 -13871.8 GPRESSURE: 2213200 406.85 316.622 -61.8624 151.59 749.677 251.318 -18.0173 263.574 -1602.88 PRESSAVG: 2213200 464.447 82.2551 136.803 82.2551 711.346 -55.1411 160.228 -64.7024 -1158.23 GPRESSAVG: 2213200 472.486 80.1579 138.35 91.052 714.146 -54.8338 150.097 -57.5658 -1159.08 ENERGY: 2213200 6458.9059 12080.6111 5076.6028 232.3561 -113872.6746 1397.7703 2.4750 0.0000 35194.4880 -53429.4654 308.3522 -88623.9534 -53241.9384 307.6905 -12616.8948 -148.7847 455154.5093 5.8555 9.1833 SMD 2213300 -16.8278 -5.84855 -16.7131 0 0 -14.5609 PRESSURE: 2213300 -11756.1 194.377 220.7 194.377 -11288.1 -230.953 232.528 -226.673 -12844.4 GPRESSURE: 2213300 648.144 141.309 254.451 -4.31446 741.446 -213.473 240.663 -174.124 -696.343 PRESSAVG: 2213300 451.66 55.4456 95.9009 55.4456 617.681 -46.2719 109.686 -48.1939 -1030.63 GPRESSAVG: 2213300 442.995 48.7623 95.4573 59.827 619.127 -54.9996 111.52 -50.1202 -1040.21 ENERGY: 2213300 6352.4251 12289.3304 5070.5021 253.5256 -113355.2209 1102.1735 2.4376 0.0000 34878.3788 -53406.4477 305.5827 -88284.8265 -53218.8912 308.2088 -11962.8576 231.0823 454967.3357 12.9039 7.3043 SMD 2213400 -16.3437 -5.67046 -16.7028 0 0 -18.4971 PRESSURE: 2213400 -12325.5 107.439 128.854 107.439 -12031 -126.656 137.885 -111.257 -13715.6 GPRESSURE: 2213400 151.824 79.2224 -6.2354 215.034 294.393 -118.117 -51.8013 -95.3152 -1534.45 PRESSAVG: 2213400 522.261 79.7917 82.3653 79.7917 561.561 -154.441 92.4898 -144.149 -1052.51 GPRESSAVG: 2213400 528.685 82.2817 82.4367 77.2736 559.438 -148.525 85.1 -138.427 -1056.43 ENERGY: 2213400 6399.3246 12284.1874 5008.8935 246.8565 -113473.5491 1041.4078 2.8391 0.0000 35050.3630 -53439.6772 307.0895 -88490.0402 -53258.0903 307.3292 -12690.6945 -362.7438 455261.7556 10.4357 10.5642 SMD 2213500 -16.7834 -5.3948 -16.7686 0 -0 4.01329 PRESSURE: 2213500 -11404.5 336.512 -244.177 336.512 -11945.4 -256.365 -233.907 -248.321 -13095.3 GPRESSURE: 2213500 902.264 196.058 -112.766 307.802 755.39 10.6738 -271.13 -200.993 -952.007 PRESSAVG: 2213500 585.296 113.032 21.0637 113.032 520.152 -96.0307 32.0475 -85.4707 -1048.91 GPRESSAVG: 2213500 575.374 109.693 20.2271 117.431 519.692 -98.8452 37.0714 -80.6772 -1049.37 ENERGY: 2213500 6392.7418 12258.3890 4948.0618 240.9591 -113221.1903 1055.0839 1.4889 0.0000 34975.6279 -53348.8379 306.4347 -88324.4659 -53168.4319 307.3918 -12148.4034 235.2156 454423.9623 18.8475 15.2322 SMD 2213600 -17.2545 -4.87144 -16.9873 0 -0 79.6629 PRESSURE: 2213600 -11168.8 277.361 75.5811 277.361 -10883.6 -489.149 111.291 -491.809 -12986.4 GPRESSURE: 2213600 1119.07 47.7948 81.9985 205.231 1232.2 -361.289 188.471 -252.438 -825.84 PRESSAVG: 2213600 474.355 116.873 37.6377 116.873 594.126 -58.2122 56.3898 -52.5346 -1033.93 GPRESSAVG: 2213600 476.279 119.306 35.1542 111.541 582.578 -57.1271 60.6261 -54.4495 -1027.82 ENERGY: 2213600 6261.4893 12244.5503 4984.4650 239.9991 -113647.4259 1323.2574 1.7534 0.0000 35225.6616 -53366.2499 308.6253 -88591.9115 -53183.4252 307.8396 -11679.6065 508.4760 453948.4803 11.5178 10.3467 SMD 2213700 -17.0596 -5.07014 -17.263 0 -0 175.079 PRESSURE: 2213700 -11601.9 181.859 56.5968 181.859 -11738.8 78.457 67.9558 76.7882 -12860 GPRESSURE: 2213700 782.68 112.854 -3.53088 116.917 538.578 -54.7824 140.351 -8.13663 -785.758 PRESSAVG: 2213700 495.312 131.008 -36.7865 131.008 562.933 -72.2416 -22.3525 -72.5123 -1042.06 GPRESSAVG: 2213700 500.865 143.568 -37.856 125.843 568.747 -73.7762 -19.5795 -79.3604 -1049.98 ENERGY: 2213700 6394.9786 12436.2797 4977.1172 246.4812 -113551.2789 1295.5017 1.2585 0.0000 34930.5961 -53269.0658 306.0402 -88199.6619 -53087.8105 308.3929 -12066.8924 178.4998 453806.9020 5.3941 6.5447 SMD 2213800 -17.2748 -5.18354 -17.4148 0 -0 227.477 PRESSURE: 2213800 -12486.6 165.17 234.465 165.17 -11773.7 36.8508 247.432 40.5254 -13477.4 GPRESSURE: 2213800 25.9855 -196.268 65.9062 119.419 300.002 -78.0443 405.439 -144.392 -1490.57 PRESSAVG: 2213800 558.051 38.2407 75.4931 38.2407 421.164 69.7551 85.6189 69.0589 -966.147 GPRESSAVG: 2213800 554.198 28.921 82.9608 45.3281 423.397 74.3758 86.9955 67.2841 -956.289 ENERGY: 2213800 6463.7011 12309.8671 5055.0561 237.0389 -113436.2925 1072.6766 2.0731 0.0000 34990.8992 -53304.9805 306.5685 -88295.8797 -53124.1646 308.9472 -12579.2579 -388.1928 456005.4458 4.3559 7.1020 SMD 2213900 -17.2806 -5.44924 -17.2675 0 -0 175.968 PRESSURE: 2213900 -11839 232.218 19.7428 232.218 -11696.1 394.997 30.7755 397.528 -13326.7 GPRESSURE: 2213900 411.379 225.077 164.731 245.057 537.644 149.86 -13.5621 435.429 -1283.51 PRESSAVG: 2213900 442.568 89.8111 71.344 89.8111 593.773 156.66 87.6523 154.654 -1016.9 GPRESSAVG: 2213900 433.835 95.8329 67.5109 91.6792 601.494 147.038 81.331 158.71 -1024.26 ENERGY: 2213900 6399.3366 12168.2700 5082.3211 266.8564 -113851.5663 1264.9939 1.9822 0.0000 35317.5615 -53350.2447 309.4305 -88667.8063 -53157.0031 308.6899 -12287.2843 -111.4950 454779.2227 6.4796 3.6889 SMD 2214000 -17.0593 -5.77399 -16.8165 0 -0 18.9395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2214000 -11883.6 -269.176 -180.649 -269.176 -11535 -25.4144 -166.665 -30.8277 -12960.1 GPRESSURE: 2214000 432.417 -131.327 -59.5454 -76.8517 429.264 16.3758 -73.3725 -176.248 -1015.35 PRESSAVG: 2214000 520.411 0.130456 60.4637 0.130456 618.672 28.2482 72.0235 26.818 -1069.67 GPRESSAVG: 2214000 533.72 -4.26362 57.2864 3.01364 612.154 33.5057 63.199 25.8042 -1071.04 TIMING: 2214000 CPU: 21901.6, 0.0229304/step Wall: 21901.6, 0.0229304/step, 32.1344 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2214000 6396.9194 12207.4906 4975.5605 236.1635 -113486.0864 1110.5952 1.9084 0.0000 35205.8145 -53351.6343 308.4515 -88557.4489 -53170.4311 308.5781 -12126.2308 -51.2221 455454.3505 23.1364 24.9448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2214000 WRITING COORDINATES TO DCD FILE AT STEP 2214000 WRITING COORDINATES TO RESTART FILE AT STEP 2214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2214000 FINISHED WRITING RESTART VELOCITIES SMD 2214100 -17.0444 -5.87406 -16.8 0 -0 12.8671 PRESSURE: 2214100 -11568.1 -340.14 219.128 -340.14 -11794.3 141.803 236.221 135.707 -12105.3 GPRESSURE: 2214100 686.551 89.8352 284.814 -148.141 493.004 192.284 368.846 217.297 -432.707 PRESSAVG: 2214100 539.243 45.8231 5.75699 45.8231 451.338 73.057 22.0723 66.4093 -1104.63 GPRESSAVG: 2214100 538.388 36.0164 6.71891 48.0339 453.202 77.7533 32.4957 64.0276 -1105.21 ENERGY: 2214100 6327.1340 12363.4633 5041.3046 232.3692 -113528.4984 1280.5161 2.3939 0.0000 34936.5131 -53344.8041 306.0920 -88281.3172 -53159.9274 308.0041 -11822.5566 248.9493 455224.1826 -38.0163 -37.8748 SMD 2214200 -17.2989 -5.82783 -16.7475 0 0 -5.7151 PRESSURE: 2214200 -11704.1 268.3 252.744 268.3 -11789.2 501.31 268.734 506.071 -13218.6 GPRESSURE: 2214200 508.249 347.084 28.3719 306.34 549.145 490.336 166.97 448.677 -1139.71 PRESSAVG: 2214200 475.049 129.406 70.5273 129.406 518.367 59.3737 89.5295 57.1883 -1027.66 GPRESSAVG: 2214200 473.655 143.306 72.9378 117.394 518.828 59.0979 83.6853 61.4136 -1022.62 ENERGY: 2214200 6386.4132 12122.6941 5025.7379 254.1842 -113787.6108 1508.6346 2.7750 0.0000 35213.0666 -53274.1054 308.5150 -88487.1719 -53082.3050 308.6141 -12237.2867 -27.4370 454930.5647 -11.4143 -10.0459 SMD 2214300 -17.6892 -5.55065 -17.2089 0 -0 154.201 PRESSURE: 2214300 -12393.3 191.021 -94.0926 191.021 -11484.3 -118.059 -39.4475 -109.674 -13344.2 GPRESSURE: 2214300 24.7287 96.3648 -163.863 252.174 797.372 115.142 -0.797043 93.5555 -1466.82 PRESSAVG: 2214300 392.234 80.3294 157.943 80.3294 688.444 151.013 183.292 165.111 -1016.2 GPRESSAVG: 2214300 395.865 70.4379 154.534 83.0158 682.687 151.053 186.311 165.847 -1007.14 ENERGY: 2214300 6412.7922 12388.4594 5034.8830 262.2120 -113681.9929 1249.3052 3.5048 0.0000 34994.0191 -53336.8172 306.5958 -88330.8363 -53156.7455 309.2143 -12407.2732 -214.9064 454265.4262 21.4930 23.8048 SMD 2214400 -16.8607 -5.38262 -17.4668 0 -0 243.452 PRESSURE: 2214400 -11700.6 -250.533 119.893 -250.533 -11865.8 -260.222 130.935 -248.542 -12999.9 GPRESSURE: 2214400 640.673 -131.821 86.3548 -4.48841 915.137 -129.49 174.736 21.6541 -705.816 PRESSAVG: 2214400 389.541 99.2903 28.723 99.2903 642.49 13.7139 49.9513 26.5098 -1035.08 GPRESSAVG: 2214400 389.469 106.002 35.0859 91.1623 650.068 9.33841 56.7576 24.5337 -1043.37 ENERGY: 2214400 6383.8319 12193.4689 5015.3407 242.9879 -113607.7673 1337.3857 2.1705 0.0000 35242.9135 -53189.6682 308.7765 -88432.5817 -53003.2918 308.5355 -12188.7755 283.3313 453924.1065 -1.0154 -1.2788 SMD 2214500 -16.6719 -5.82988 -16.9394 0 -0 59.8872 PRESSURE: 2214500 -11674.6 131.378 567.427 131.378 -11752.8 305.644 584.944 315.146 -13507.4 GPRESSURE: 2214500 832.809 271.474 300.438 51.702 1017 373.365 263.668 490.724 -1324.91 PRESSAVG: 2214500 453.897 29.7613 32.2179 29.7613 591.555 -7.92947 46.8259 3.36814 -1041.16 GPRESSAVG: 2214500 452.026 24.0109 24.5968 36.1831 584.825 -13.9046 46.2082 3.24703 -1043.72 ENERGY: 2214500 6337.0960 12364.4228 5000.2552 253.6613 -113339.6752 1126.9670 2.6857 0.0000 35097.8609 -53156.7262 307.5056 -88254.5871 -52968.4703 309.1807 -12311.5968 174.9676 454070.4228 1.4318 -2.2880 SMD 2214600 -16.6074 -6.29027 -16.8779 0 -0 38.1696 PRESSURE: 2214600 -11936.5 255.394 95.1341 255.394 -11897.4 -225.94 111.612 -214.612 -13388.3 GPRESSURE: 2214600 662.539 351.117 -79.8077 466.528 513.528 -257.501 26.9368 -24.7764 -1329.46 PRESSAVG: 2214600 571.845 226.185 185.794 226.185 542.879 73.1386 202.743 85.6597 -1100.25 GPRESSAVG: 2214600 569.95 217.418 190.421 239.441 538.149 77.44 195.897 93.3113 -1097.69 ENERGY: 2214600 6431.0794 12272.4774 5020.5264 249.4692 -113524.9275 1217.3908 2.0995 0.0000 35193.6145 -53138.2703 308.3446 -88331.8848 -52958.1376 308.8475 -12407.4244 -51.1314 454522.9901 4.8253 3.4697 SMD 2214700 -16.8007 -6.28111 -16.9593 0 -0 66.1143 PRESSURE: 2214700 -11833.1 -229.391 9.36925 -229.391 -11662.5 -131.533 20.8209 -119.134 -13305.2 GPRESSURE: 2214700 574.825 -11.9438 151.797 -103.271 879.244 23.304 -8.3289 -64.9777 -1115.46 PRESSAVG: 2214700 601.2 -11.1889 65.698 -11.1889 512.934 36.4748 80.556 47.5242 -1056.26 GPRESSAVG: 2214700 597.567 -5.54093 66.5688 -20.0267 515.313 44.7864 86.0531 42.4052 -1055.29 ENERGY: 2214700 6366.9209 12255.2402 5042.9418 226.8335 -113881.0882 1440.6557 2.1462 0.0000 35251.8465 -53294.5034 308.8548 -88546.3498 -53105.0021 308.6920 -12266.9661 112.8699 454189.4695 19.2922 19.1964 SMD 2214800 -17.0119 -5.97425 -17.1092 0 -0 117.82 PRESSURE: 2214800 -11993.2 291.495 -204.206 291.495 -11620.2 44.1839 -191.182 49.0567 -13003.7 GPRESSURE: 2214800 639.634 280.506 74.685 215.09 738 68.2314 23.6765 63.6259 -968.558 PRESSAVG: 2214800 656.946 78.7993 96.5739 78.7993 525.213 23.8429 108.649 32.5011 -1160.39 GPRESSAVG: 2214800 662.168 74.1251 93.334 76.2345 524.1 17.3322 103.711 38.6937 -1166.33 ENERGY: 2214800 6395.3004 12222.8499 5041.7433 252.4692 -113956.0265 1440.9240 2.3938 0.0000 35232.5437 -53367.8023 308.6856 -88600.3460 -53182.0640 308.5524 -12205.7107 136.3588 454334.4043 7.2557 6.6464 SMD 2214900 -17.0181 -5.8905 -17.1014 0 -0 114.792 PRESSURE: 2214900 -11545.9 -131.911 -339.083 -131.911 -11962 112.816 -322.374 127.42 -12945.4 GPRESSURE: 2214900 684.916 -72.7285 52.1856 -16.3829 475.3 -55.0095 -34.8701 -138.115 -1067.98 PRESSAVG: 2214900 646.309 58.3671 98.6233 58.3671 594.957 -65.2654 111.866 -53.4811 -1192.3 GPRESSAVG: 2214900 642.81 67.5086 106.876 64.3017 601.761 -58.4417 103.574 -71.4411 -1191.76 ENERGY: 2214900 6425.5311 12224.6995 5018.4125 257.5788 -113764.4922 1381.1902 3.0471 0.0000 35117.4240 -53336.6091 307.6770 -88454.0331 -53149.5505 309.0176 -12151.1014 30.7460 454319.3374 16.3225 17.6034 SMD 2215000 -17.0964 -5.17479 -17.1578 0 -0 134.033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2215000 -11216.9 -33.2011 323.553 -33.2011 -11858.8 -199.345 348.493 -175.148 -13250.5 GPRESSURE: 2215000 657.865 -156.714 165.143 -167.702 573.996 -255.333 283.073 -113.698 -1398.98 PRESSAVG: 2215000 628.267 86.7719 59.5746 86.7719 534.311 -151.233 79.616 -131.543 -1176.87 GPRESSAVG: 2215000 627.879 85.969 53.8966 78.6762 535.974 -153.392 82.0648 -115.327 -1174.98 TIMING: 2215000 CPU: 21924.6, 0.0229652/step Wall: 21924.6, 0.0229652/step, 32.1768 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2215000 6423.5176 12224.6778 5022.7325 265.3896 -113458.2339 1146.6766 5.9343 0.0000 35048.9811 -53320.3244 307.0774 -88369.3055 -53134.2313 308.0944 -12108.7487 -55.7073 455546.7241 -4.7645 -3.7085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2215000 WRITING COORDINATES TO DCD FILE AT STEP 2215000 WRITING COORDINATES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART VELOCITIES SMD 2215100 -17.1357 -5.20162 -16.811 0 -0 13.2111 PRESSURE: 2215100 -11871.2 211.999 -147.949 211.999 -12202.1 -15.437 -123.242 16.7219 -13877.2 GPRESSURE: 2215100 23.4935 245.817 -124.352 167.922 67.17 68.5607 12.1997 -16.2066 -1829.7 PRESSAVG: 2215100 698.346 105.384 74.7433 105.384 534.4 -19.2492 97.9574 6.13514 -1197.1 GPRESSAVG: 2215100 697.421 102.633 76.1566 108.109 533.684 -23.5695 103.247 10.2448 -1193.1 ENERGY: 2215100 6579.0814 12258.4097 5012.5068 251.3202 -113489.1147 1006.0212 6.3333 0.0000 35197.8899 -53177.5521 308.3820 -88375.4420 -52996.6144 308.8145 -12650.1498 -579.6790 454789.5070 11.8827 12.6672 SMD 2215200 -17.0515 -5.74764 -16.3314 0 0 -153.753 PRESSURE: 2215200 -11682.4 1.42428 -98.2181 1.42428 -12007.5 132.335 -69.8702 152.257 -13225.2 GPRESSURE: 2215200 606.084 106.583 72.8962 37.1713 489.469 181.15 -116.981 131.201 -1203.68 PRESSAVG: 2215200 694.612 117.467 -32.0063 117.467 586.906 -82.2485 -5.64733 -55.3732 -1175.21 GPRESSAVG: 2215200 698.419 131.212 -34.9077 107.895 586.319 -78.7995 0.55815 -66.9591 -1165.71 ENERGY: 2215200 6457.9423 12285.0155 5016.9363 238.9055 -113739.7592 1280.8372 5.9680 0.0000 35229.9093 -53224.2452 308.6626 -88454.1545 -53032.9222 309.4308 -12305.0097 -36.0429 454135.5245 35.4345 39.6763 LDB: ============= START OF LOAD BALANCING ============== 21936.8 LDB: ============== END OF LOAD BALANCING =============== 21936.8 SMD 2215300 -17.6234 -5.9171 -16.2129 0 0 -195.281 PRESSURE: 2215300 -11015.2 -207.81 -30.9793 -207.81 -11945.9 69.7082 -0.0212379 92.7971 -13088.1 GPRESSURE: 2215300 1339.23 25.2606 199.267 -52.3186 694.975 75.7269 129.1 159.971 -942.787 PRESSAVG: 2215300 620.077 56.8242 15.3084 56.8242 582.649 5.64162 46.852 28.0623 -1215.06 GPRESSAVG: 2215300 620.433 52.4163 21.2951 68.7061 581.769 -0.85883 39.8806 25.2108 -1221.5 ENERGY: 2215300 6401.2937 12290.6489 5065.0985 262.8713 -113909.2407 1394.0131 5.6003 0.0000 35281.9615 -53207.7534 309.1186 -88489.7149 -53017.2641 309.4692 -12016.4079 363.8065 453556.0729 -4.1100 -6.4323 LDB: ============= START OF LOAD BALANCING ============== 21939.1 LDB: TIME 21939.1 LOAD: AVG 1.50842 MAX 1.53571 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22433 LDB: TIME 21939.1 LOAD: AVG 1.50842 MAX 1.53571 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22433 LDB: ============== END OF LOAD BALANCING =============== 21939.1 SMD 2215400 -17.8672 -6.30126 -16.2043 0 0 -198.615 PRESSURE: 2215400 -12027.6 245.452 -247.351 245.452 -11873.7 -5.48814 -219.641 7.82017 -13529.2 GPRESSURE: 2215400 472.659 221.602 -255.234 100.886 562.816 -53.7404 -66.8624 23.5248 -1229.49 PRESSAVG: 2215400 737.136 144.685 -21.0239 144.685 474.367 -51.2946 23.1428 -38.71 -1195.44 GPRESSAVG: 2215400 735.761 141.309 -24.8202 137.492 477.842 -48.0522 21.9064 -40.8801 -1198.89 ENERGY: 2215400 6481.4909 12182.7008 5049.3175 259.7892 -113629.7566 1116.2658 3.9337 0.0000 35345.0431 -53191.2156 309.6713 -88536.2587 -53008.6036 309.8159 -12476.8011 -64.6721 453950.4134 5.3533 4.9029 SMD 2215500 -17.5742 -6.29452 -16.2367 0 0 -187.697 PRESSURE: 2215500 -11456.7 228.624 30.1054 228.624 -12274.9 -67.24 47.1167 -54.3744 -13792.4 GPRESSURE: 2215500 762.216 53.3224 253.91 89.271 387.67 -57.1103 297.349 -198.639 -1303.82 PRESSAVG: 2215500 607.132 111.515 48.653 111.515 559.222 -81.0286 70.2299 -69.106 -1213.82 GPRESSAVG: 2215500 606.08 104.508 48.8881 118.394 554.584 -83.1036 71.3848 -62.6191 -1212 ENERGY: 2215500 6541.0786 12417.1439 4972.3123 245.7931 -113745.0705 1299.7450 2.0095 0.0000 35144.6626 -53122.3255 307.9157 -88266.9881 -52935.7973 309.3006 -12507.9976 -51.3117 453649.4317 -15.8227 -17.1106 SMD 2215600 -17.7475 -6.40593 -16.1445 0 0 -220.092 PRESSURE: 2215600 -11878.3 148.055 -271.622 148.055 -11989.1 160.523 -260.385 167.398 -12968.8 GPRESSURE: 2215600 426.796 96.7573 -142.168 173.494 809.275 60.081 105.574 17.2891 -745.125 PRESSAVG: 2215600 532.344 76.7368 5.52908 76.7368 562.886 64.5324 19.8296 74.8107 -1141.39 GPRESSAVG: 2215600 526.625 73.6993 7.25452 77.5658 562.371 68.4881 18.1719 67.9194 -1144.39 ENERGY: 2215600 6369.7523 12244.5329 5033.6250 240.9756 -113400.1798 1110.1615 1.8215 0.0000 35265.2636 -53134.0473 308.9723 -88399.3110 -52944.9069 309.7640 -12278.7299 163.6487 454055.0374 -15.3882 -18.4633 SMD 2215700 -17.9887 -6.56082 -16.3173 0 0 -160.389 PRESSURE: 2215700 -11626 -117.919 -177.246 -117.919 -11866.5 102.933 -172.385 118.174 -13379.5 GPRESSURE: 2215700 771.18 -172.015 -95.9765 28.8943 393.202 40.6392 -70.789 -100.096 -1124.08 PRESSAVG: 2215700 461.292 26.5867 58.6183 26.5867 551.439 -145.393 67.126 -135.174 -1027.33 GPRESSAVG: 2215700 468.141 37.0528 52.7913 25.9482 550.494 -149.11 72.3137 -132.483 -1030.58 ENERGY: 2215700 6428.1921 12345.6329 4977.3757 255.7664 -113644.2623 1340.4440 1.3948 0.0000 35142.6110 -53152.8453 307.8977 -88295.4563 -52959.4132 308.9942 -12290.6821 13.4337 454002.6051 -4.8663 -3.9816 SMD 2215800 -18.0351 -6.41895 -16.7002 0 0 -27.7294 PRESSURE: 2215800 -11662.9 65.1614 451.54 65.1614 -12003.1 -307.649 468.966 -291.09 -13106.2 GPRESSURE: 2215800 539.045 86.0624 306.039 302.619 314.565 -111.935 310.403 -165.094 -1035.49 PRESSAVG: 2215800 592.359 68.5882 101.587 68.5882 530.919 -185.122 109.025 -165.946 -1079.23 GPRESSAVG: 2215800 584.825 70.3231 102.087 60.2055 538.128 -184.926 106.291 -159.131 -1078.65 ENERGY: 2215800 6460.5754 12359.4463 5012.3696 270.7561 -113586.6817 1064.6826 1.7825 0.0000 35236.1052 -53180.9639 308.7168 -88417.0691 -52992.5292 309.4698 -12257.3863 -60.6262 454316.5432 14.6830 14.7669 SMD 2215900 -17.9903 -6.31726 -16.8447 0 -0 22.1157 PRESSURE: 2215900 -11852.9 111.045 -102.45 111.045 -11691.5 -44.069 -85.7983 -17.3573 -13390.3 GPRESSURE: 2215900 347.855 225.081 -157.646 123.392 322.754 61.7023 105.958 -161.514 -1421.85 PRESSAVG: 2215900 607.116 41.4158 96.8369 41.4158 606.764 -35.0812 110.612 -15.1826 -1186.82 GPRESSAVG: 2215900 611.005 41.327 98.6144 51.1216 604.097 -27.7064 110.218 -22.6682 -1180.44 ENERGY: 2215900 6426.6118 12378.0817 4970.3304 271.7501 -113690.5777 1179.2439 2.1308 0.0000 35292.3181 -53170.1111 309.2093 -88462.4292 -52975.3561 309.5838 -12311.5552 -250.4124 454471.5529 9.0215 11.5526 SMD 2216000 -17.9117 -6.62913 -16.6159 0 0 -57.6889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2216000 -11869.6 -163.327 326.208 -163.327 -11384 -167.349 330.239 -137.444 -13274.5 GPRESSURE: 2216000 381.2 -77.7066 316.318 -51.4702 550.223 -76.6552 320.269 -108.751 -1392.52 PRESSAVG: 2216000 635.082 49.2061 1.45485 49.2061 563.238 -132.742 7.55894 -102.792 -1195.28 GPRESSAVG: 2216000 636.939 53.0612 -9.23372 48.0971 565.616 -127.328 20.5782 -107.099 -1200.01 TIMING: 2216000 CPU: 21947.6, 0.0229518/step Wall: 21947.6, 0.0229518/step, 32.1517 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2216000 6498.9881 12422.3753 4947.2616 247.4212 -113807.4250 1209.4425 2.2202 0.0000 35321.9865 -53157.7296 309.4693 -88479.7161 -52971.5189 310.1129 -12176.0098 -153.7000 454406.1878 1.0133 0.8479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2216000 WRITING COORDINATES TO DCD FILE AT STEP 2216000 WRITING COORDINATES TO RESTART FILE AT STEP 2216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2216000 FINISHED WRITING RESTART VELOCITIES SMD 2216100 -17.9866 -6.57678 -16.053 0 0 -253.59 PRESSURE: 2216100 -11834.6 181.109 -89.9976 181.109 -11285.4 -330.709 -75.6229 -308.272 -13494.6 GPRESSURE: 2216100 546.566 -35.1762 -47.7437 -12.6012 888.086 -171.806 -61.6305 -236.106 -1330.55 PRESSAVG: 2216100 493.822 4.26244 60.1848 4.26244 655.525 -142.861 74.8772 -117.194 -1123.97 GPRESSAVG: 2216100 498.282 4.0627 68.8208 -7.09188 657.458 -144.979 59.2357 -112.38 -1125.45 ENERGY: 2216100 6514.0727 12369.2361 5005.2291 260.5195 -113750.4984 1197.0956 1.8437 0.0000 35176.9204 -53225.5813 308.1983 -88402.5017 -53034.5298 310.0729 -12204.8713 34.7005 454828.5083 8.4580 10.0974 SMD 2216200 -17.9991 -6.80358 -16.4036 0 0 -132.155 PRESSURE: 2216200 -11914.2 -129.158 -44.1905 -129.158 -11734.6 -7.48866 -35.429 15.526 -13438.5 GPRESSURE: 2216200 306.205 -110.346 12.7094 8.00459 444.131 -126.435 71.9154 120.338 -1385.87 PRESSAVG: 2216200 534.116 -16.856 31.6637 -16.856 780.528 25.222 45.8221 44.6031 -1140.37 GPRESSAVG: 2216200 530.7 -16.327 37.0935 -22.1656 782.333 21.6625 54.0889 48.9751 -1146.53 ENERGY: 2216200 6439.4502 12317.7806 4995.0059 247.2122 -113662.5981 1208.9739 1.4261 0.0000 35327.4298 -53125.3195 309.5170 -88452.7493 -52936.1156 310.0643 -12362.3949 -211.8443 455118.2499 58.0916 55.5002 SMD 2216300 -17.9202 -6.87742 -16.7562 0 0 -9.99237 PRESSURE: 2216300 -12084.3 -341.285 309.241 -341.285 -11714.9 -164.287 314.288 -125.481 -13493.9 GPRESSURE: 2216300 241.431 -254.25 144.915 -209.617 417.143 -50.4753 8.5751 -194.623 -1453.95 PRESSAVG: 2216300 389.718 -66.7906 60.4729 -66.7906 637.833 -68.4816 64.4279 -40.9751 -1092.18 GPRESSAVG: 2216300 391.592 -77.8034 64.6579 -50.644 629.739 -70.0193 61.452 -38.5988 -1086.09 ENERGY: 2216300 6409.5409 12261.0017 4941.9658 250.0655 -113549.6250 1169.0605 3.7185 0.0000 35325.6510 -53188.6211 309.5014 -88514.2720 -52998.7462 309.3472 -12431.0428 -265.1247 455614.7272 -21.5436 -21.5854 SMD 2216400 -17.9415 -6.73771 -16.506 0 0 -97.2852 PRESSURE: 2216400 -12004.1 -445.046 435.187 -445.046 -11797.3 -81.219 439.248 -48.484 -13400.3 GPRESSURE: 2216400 297.108 -228.811 72.1505 -302.761 560.452 -10.8971 149.014 76.457 -1008.21 PRESSAVG: 2216400 417.583 -43.5649 53.3772 -43.5649 713.713 -70.9857 56.0922 -33.8503 -1193.73 GPRESSAVG: 2216400 416.308 -31.5284 45.057 -43.4411 711.007 -66.5988 49.9693 -35.9061 -1184.57 ENERGY: 2216400 6403.2331 12297.6903 4960.8901 245.3611 -113463.5441 1161.0024 2.9585 0.0000 35338.9828 -53053.4260 309.6182 -88392.4088 -52863.7068 309.6432 -12400.5610 -50.2174 454897.1119 -20.8118 -19.0852 SMD 2216500 -17.9215 -6.26504 -16.463 0 0 -112.561 PRESSURE: 2216500 -11601.7 -295.516 277.088 -295.516 -10686 122.517 285.883 127.845 -13159.9 GPRESSURE: 2216500 688.734 -139.616 91.1061 -151.367 1186.77 -131.08 13.7263 -62.872 -818.577 PRESSAVG: 2216500 362.822 -110.652 103.552 -110.652 796.004 -51.1198 117.189 -32.234 -1148.83 GPRESSAVG: 2216500 367.236 -114.423 104.39 -107.405 796.064 -63.1709 128.805 -35.072 -1152.87 ENERGY: 2216500 6408.4265 12390.3732 4978.1094 258.2300 -113856.8827 1402.8445 0.6357 0.0000 35324.7224 -53093.5410 309.4932 -88418.2633 -52908.6117 310.3727 -11815.8543 352.3094 454980.6899 3.3331 3.4774 SMD 2216600 -17.666 -6.03806 -16.4905 0 0 -103.356 PRESSURE: 2216600 -11553.6 -105.972 461.895 -105.972 -11389.5 -483.623 471.145 -476.722 -13354.2 GPRESSURE: 2216600 929.313 -0.191486 240.991 15.2561 633.742 -174.989 297.697 -371.387 -1013.41 PRESSAVG: 2216600 391.154 -129.337 62.1216 -129.337 589.207 2.0615 69.654 8.16856 -1062.09 GPRESSAVG: 2216600 381.958 -131.428 65.973 -130.826 594.529 14.0997 62.0067 5.82194 -1058.12 ENERGY: 2216600 6357.8601 12332.4179 5044.8905 256.4022 -113871.5649 1453.7425 0.8820 0.0000 35361.6611 -53063.7086 309.8169 -88425.3697 -52877.9486 309.7623 -12099.1043 183.2160 454415.0917 -27.2443 -27.2116 SMD 2216700 -17.9602 -6.08239 -16.8577 0 -0 23.8656 PRESSURE: 2216700 -12031.2 -377.703 389.414 -377.703 -11890.2 -178.078 412.361 -173.82 -12741.1 GPRESSURE: 2216700 541.834 -231.936 347.454 -40.1806 606.264 -222.978 355.1 -73.3102 -417.329 PRESSAVG: 2216700 411.638 -62.5731 219.318 -62.5731 570.059 -15.8877 229.325 -9.67937 -1047.64 GPRESSAVG: 2216700 418.533 -67.3787 221.729 -70.3725 566.965 -17.2473 228.904 -2.80407 -1048.92 ENERGY: 2216700 6366.0138 12338.4535 5023.8463 256.5151 -113639.7953 1205.2161 0.4246 0.0000 35397.3083 -53052.0176 310.1292 -88449.3259 -52863.2868 310.0484 -12220.8685 243.5898 453543.6468 -21.9817 -21.1400 SMD 2216800 -17.5937 -5.97593 -16.5987 0 0 -66.4427 PRESSURE: 2216800 -12599 -555.57 65.3824 -555.57 -12318.9 -42.0007 72.4999 -36.1235 -13675.6 GPRESSURE: 2216800 -18.8595 -106.346 38.9114 -128.524 216.266 -200.924 207.213 -27.2194 -1322.45 PRESSAVG: 2216800 371.573 -81.3101 48.8414 -81.3101 659.752 -26.2007 56.6517 -18.4604 -1041.49 GPRESSAVG: 2216800 370.66 -78.4295 44.4524 -77.8529 665.966 -33.5647 56.1216 -18.8416 -1054.17 ENERGY: 2216800 6424.9747 12334.1577 4999.5193 235.8215 -113485.4365 1152.4727 0.2498 0.0000 35339.2649 -52998.9758 309.6207 -88338.2407 -52810.7712 309.9378 -12864.4818 -375.0157 454236.5691 -3.3894 -5.8478 SMD 2216900 -17.7174 -5.64539 -16.5796 0 0 -73.4371 PRESSURE: 2216900 -11534.4 -880.425 174.63 -880.425 -11510.2 84.8454 186.585 78.2141 -12793.9 GPRESSURE: 2216900 693.1 -348.768 164.118 -292.376 834.677 71.6561 337.97 105.096 -637.594 PRESSAVG: 2216900 429.205 -213.824 108.386 -213.824 693.081 70.6115 114.689 69.3775 -1056.27 GPRESSAVG: 2216900 422.444 -206.347 106.257 -212.76 695.818 75.9226 112.685 71.6093 -1053.2 ENERGY: 2216900 6362.9617 12321.3389 5000.5168 240.9709 -113695.9612 1408.0199 0.8314 0.0000 35244.0166 -53117.3051 308.7862 -88361.3217 -52935.0796 310.2359 -11946.1756 296.7275 454290.6717 22.0040 21.6880 SMD 2217000 -17.6265 -5.86274 -16.7188 0 0 -25.4129 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2217000 -11392.4 -251.397 -171.519 -251.397 -11147.3 185.08 -165.381 188.585 -13116.5 GPRESSURE: 2217000 898.162 -181.037 -113.467 -184.87 1015.88 286.963 86.3327 164.868 -1001.81 PRESSAVG: 2217000 425.283 -113.88 63.6162 -113.88 604.613 92.6446 66.6905 94.1327 -1038.25 GPRESSAVG: 2217000 432.621 -111.568 57.34 -120.766 598.433 83.0052 64.7671 103.885 -1030.97 TIMING: 2217000 CPU: 21970.4, 0.0228443/step Wall: 21970.4, 0.0228443/step, 31.9947 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2217000 6345.2219 12275.7364 5003.5545 239.5168 -113599.6205 1148.2260 0.5994 0.0000 35466.0965 -53120.6692 310.7319 -88586.7656 -52929.3640 309.3604 -11885.4018 304.0775 454632.1575 -2.7845 0.0293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2217000 WRITING COORDINATES TO DCD FILE AT STEP 2217000 WRITING COORDINATES TO RESTART FILE AT STEP 2217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2217000 FINISHED WRITING RESTART VELOCITIES SMD 2217100 -17.9945 -6.11351 -16.2823 0 0 -177.431 PRESSURE: 2217100 -12344.9 143.814 -96.5774 143.814 -11739.9 -48.3193 -51.6659 -54.1622 -13562.3 GPRESSURE: 2217100 -191.441 -152.263 -27.5157 160.902 428.362 55.0122 323.273 194.342 -1341.27 PRESSAVG: 2217100 501.95 -102.502 70.2381 -102.502 694.824 38.6283 86.2043 39.757 -1176.1 GPRESSAVG: 2217100 507.518 -105.629 77.008 -89.7046 691.62 42.519 85.3649 32.383 -1177.95 ENERGY: 2217100 6377.3145 12386.5315 4981.3672 248.8989 -113500.1752 997.3251 1.3258 0.0000 35361.4617 -53145.9505 309.8151 -88507.4122 -52960.2785 310.6131 -12549.0309 -368.1178 454778.8935 6.8914 7.0626 SMD 2217200 -17.7809 -6.31055 -16.4087 0 0 -133.844 PRESSURE: 2217200 -11921 -234.553 375.075 -234.553 -11567 82.3694 387.512 97.0165 -13160.5 GPRESSURE: 2217200 448.615 -111.355 330.52 -253.464 785.282 78.5622 270.056 161.851 -1044.12 PRESSAVG: 2217200 402.892 -97.6125 84.4768 -97.6125 703.833 69.1908 113.547 69.0151 -1117.46 GPRESSAVG: 2217200 392.808 -102.649 81.3858 -106.533 709.205 70.7187 115.909 56.5722 -1110.44 ENERGY: 2217200 6340.3657 12354.8027 5015.9217 246.9939 -113689.6981 1163.1557 1.5297 0.0000 35388.0492 -53178.8795 310.0481 -88566.9287 -52993.8121 310.3480 -12216.1823 63.2577 454110.8981 -3.5772 -2.8091 SMD 2217300 -17.9269 -6.47195 -16.7478 0 0 -16.4116 PRESSURE: 2217300 -12673 -562.735 482.689 -562.735 -11767.6 293.462 491.25 302.65 -13295.3 GPRESSURE: 2217300 -51.7295 -153.341 138.464 -232.243 542.055 193.532 380.725 153.021 -1364.31 PRESSAVG: 2217300 443.596 -197.419 144.201 -197.419 659.437 67.944 152.754 78.4615 -1133.56 GPRESSAVG: 2217300 458.875 -193.091 139.007 -192.645 661.816 71.4068 153.526 77.4352 -1145.54 ENERGY: 2217300 6484.8181 12230.5815 5015.8754 218.8874 -113580.9787 1145.3825 1.1633 0.0000 35379.3860 -53104.8844 309.9722 -88484.2705 -52918.9909 309.7313 -12578.6632 -291.3296 454689.2089 -10.1761 -8.2827 SMD 2217400 -17.9022 -6.56979 -16.4588 0 0 -117.136 PRESSURE: 2217400 -11909.9 -422.763 150.329 -422.763 -11846 17.7603 164.555 21.9524 -12864.3 GPRESSURE: 2217400 618.687 -257.933 12.828 -422.437 900.78 42.9453 146.429 -128.064 -585.786 PRESSAVG: 2217400 374.953 -157.724 140.35 -157.724 698.859 79.0926 158.093 83.9728 -1071.07 GPRESSAVG: 2217400 362.314 -153.717 145.474 -175.583 696.857 82.9724 153.604 73.9762 -1061.51 ENERGY: 2217400 6405.8676 12377.0488 5014.7586 253.7873 -113755.3604 1315.0178 1.6828 0.0000 35249.0629 -53138.1346 308.8304 -88387.1974 -52956.0522 309.7710 -12206.7464 311.2267 454062.9981 0.9134 -0.7785 SMD 2217500 -17.8652 -6.90492 -16.1859 0 0 -212.306 PRESSURE: 2217500 -11833.3 -231.981 291.108 -231.981 -12485.9 102.022 303.862 119.217 -13471.8 GPRESSURE: 2217500 624.374 -112.697 228.798 -427.845 115.596 41.1775 332.039 353.376 -1167.35 PRESSAVG: 2217500 587.498 -239.97 147.084 -239.97 542.963 153.712 160.933 166.387 -1092.83 GPRESSAVG: 2217500 586.408 -245.461 148.425 -228.118 530.443 149.654 159.447 177.66 -1088.72 ENERGY: 2217500 6495.8980 12314.6528 4985.8861 249.5611 -113616.9446 1187.6819 1.7958 0.0000 35221.2382 -53160.2308 308.5866 -88381.4690 -52978.7715 309.7666 -12596.9756 -142.4591 455273.6085 12.5428 9.3769 SMD 2217600 -18.1467 -6.98638 -16.6446 0 0 -53.2848 PRESSURE: 2217600 -12263.6 -58.1836 -149.175 -58.1836 -11721.4 -127.381 -135.773 -119.96 -13940.1 GPRESSURE: 2217600 -25.313 -125.178 -119.343 -103.575 461.453 57.3157 -24.9693 -158.728 -1707.73 PRESSAVG: 2217600 495.797 -51.5125 63.0696 -51.5125 606.037 -60.7907 74.8995 -48.9768 -1130.47 GPRESSAVG: 2217600 498.639 -43.4016 61.5899 -59.5156 609.176 -49.3491 87.1825 -39.0106 -1129.73 ENERGY: 2217600 6414.9571 12277.9629 5010.6704 228.7013 -113184.7151 995.2027 0.8946 0.0000 35171.5925 -53084.7336 308.1516 -88256.3261 -52900.9351 309.5035 -12641.6635 -423.8641 455208.9762 -9.5471 -7.3046 SMD 2217700 -17.824 -6.58168 -17.1025 0 -0 105.447 PRESSURE: 2217700 -11974.1 -254.635 366.888 -254.635 -11644.7 -14.5029 376.083 -9.41434 -14157.4 GPRESSURE: 2217700 339.757 -71.4212 154.637 -177.927 615.501 17.9097 222.291 83.2376 -1595.24 PRESSAVG: 2217700 478.948 -71.5367 27.3184 -71.5367 688.165 26.0868 48.8465 30.8478 -1002.53 GPRESSAVG: 2217700 483.756 -78.9987 30.724 -56.8974 689.037 11.3101 46.2616 28.8827 -1010.09 ENERGY: 2217700 6371.1393 12218.3835 5007.8870 267.3337 -113370.7467 1146.2831 1.4586 0.0000 35129.7841 -53228.4773 307.7853 -88358.2614 -53038.3999 309.1430 -12592.0721 -213.3276 453681.0467 54.8594 54.2340 SMD 2217800 -17.2797 -6.13387 -17.024 0 -0 77.816 PRESSURE: 2217800 -11894.5 333.704 21.823 333.704 -11520.8 -306.542 36.2734 -306.151 -12992.9 GPRESSURE: 2217800 692.121 261.686 153.357 73.874 738.473 -124.404 -121.774 -187.268 -542.834 PRESSAVG: 2217800 495.713 66.6805 181.932 66.6805 678.779 -46.1978 190.751 -44.0035 -1196.49 GPRESSAVG: 2217800 487.52 69.8816 185.333 53.33 682.101 -51.441 183.708 -47.2852 -1197.66 ENERGY: 2217800 6352.2166 12229.0069 4979.7646 236.3956 -113672.2865 1360.9102 1.6672 0.0000 35331.5713 -53180.7541 309.5533 -88512.3254 -52992.4673 309.1726 -12136.0803 295.9198 453985.4795 -7.3336 -9.3446 SMD 2217900 -17.0062 -5.73401 -16.5423 0 0 -89.8678 PRESSURE: 2217900 -12159.5 -225.071 -346.166 -225.071 -11275.7 212.494 -322.814 216.292 -13251.2 GPRESSURE: 2217900 115.071 -161.115 -75.9838 -220.592 726.174 189.095 -201.286 85.7639 -1278.61 PRESSAVG: 2217900 465.376 -78.429 65.9247 -78.429 624.369 61.7884 85.3772 62.6525 -1087.37 GPRESSAVG: 2217900 470.87 -84.0679 64.664 -71.5945 621.087 78.7679 92.4545 59.5758 -1083.68 ENERGY: 2217900 6362.9103 12245.6058 4982.9304 247.6743 -113526.7456 1321.0156 2.7837 0.0000 35089.6746 -53274.1510 307.4339 -88363.8256 -53084.7404 308.6881 -12228.8096 -145.7870 455251.8831 0.7910 2.7577 SMD 2218000 -16.9453 -5.95685 -16.3717 0 0 -149.47 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2218000 -12402.2 -572.718 -327.973 -572.718 -12061 48.5732 -302.961 44.5926 -13284.8 GPRESSURE: 2218000 -173.188 -364.983 -78.0225 -449.398 -175.046 51.7794 -26.9474 -101.84 -1407.75 PRESSAVG: 2218000 475.112 -110.621 13.4281 -110.621 711.487 -36.6071 36.7743 -38.951 -1110.39 GPRESSAVG: 2218000 473.958 -111.389 7.40109 -111.774 709.22 -45.2431 29.9932 -34.942 -1120 TIMING: 2218000 CPU: 21993.3, 0.0229388/step Wall: 21993.3, 0.0229388/step, 32.1207 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2218000 6270.3833 12294.7312 4985.9245 235.6000 -112910.5766 638.5694 2.6442 0.0000 35235.8692 -53246.8548 308.7148 -88482.7240 -53059.5409 308.4049 -12582.6410 -585.3279 456521.4149 25.4039 21.0607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2218000 WRITING COORDINATES TO DCD FILE AT STEP 2218000 WRITING COORDINATES TO RESTART FILE AT STEP 2218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2218000 FINISHED WRITING RESTART VELOCITIES SMD 2218100 -17.3507 -6.25982 -16.542 0 0 -90.687 PRESSURE: 2218100 -12184.8 -331.787 92.6146 -331.787 -12060.5 -128.798 110.837 -134.421 -13406.2 GPRESSURE: 2218100 92.446 -290.822 130.937 -130.943 257.149 0.21569 -81.7593 -41.8786 -1295.64 PRESSAVG: 2218100 478.475 -123.974 -71.449 -123.974 521.752 -38.993 -49.5395 -46.9822 -952.324 GPRESSAVG: 2218100 473.518 -119.45 -65.3276 -127.628 532.278 -48.5761 -41.9694 -50.107 -950.306 ENERGY: 2218100 6407.3272 12290.0021 5033.9156 238.9351 -113301.7395 1067.4288 3.1438 0.0000 35065.8491 -53195.1377 307.2252 -88260.9868 -53004.3898 308.1169 -12550.5045 -315.3492 455237.6858 15.9676 18.4966 SMD 2218200 -17.2042 -6.38106 -16.5178 0 0 -99.4408 PRESSURE: 2218200 -11326.4 -80.4888 492.557 -80.4888 -11555.4 -9.41067 507.629 -21.7783 -12457.7 GPRESSURE: 2218200 726.83 -130.62 325.619 -157.633 644.092 -2.89384 436.823 -83.2209 -572.11 PRESSAVG: 2218200 460.49 -128.972 129.213 -128.972 584.317 7.70117 144.429 -0.156859 -959.487 GPRESSAVG: 2218200 461.802 -134.84 129.81 -124.261 576.237 17.4098 132.233 0.54914 -957.191 ENERGY: 2218200 6355.5926 12237.7180 4996.0553 234.7639 -113389.7852 1241.7965 1.8387 0.0000 35178.2815 -53143.7387 308.2102 -88322.0202 -52947.7887 309.3576 -11779.8326 266.2709 455123.5068 28.4399 26.9494 SMD 2218300 -17.4528 -6.47826 -16.1673 0 0 -221.55 PRESSURE: 2218300 -11792.2 168.113 200.764 168.113 -11564.2 -439.177 223.206 -455.022 -12903.9 GPRESSURE: 2218300 533.848 0.716638 2.67457 -9.29983 901.174 -467.72 176.16 -286.488 -990.846 PRESSAVG: 2218300 468.804 -70.9273 21.135 -70.9273 598.949 -67.2085 37.4509 -80.0564 -1054.22 GPRESSAVG: 2218300 476.214 -67.0117 14.458 -68.2378 601.526 -73.5292 46.6915 -72.7429 -1058.74 ENERGY: 2218300 6386.9655 12414.4183 5011.8448 262.5202 -113432.8745 1229.0469 2.3456 0.0000 34966.9765 -53158.7567 306.3589 -88125.7332 -52975.9330 308.4257 -12086.7955 148.0585 455245.7715 4.5117 6.3335 SMD 2218400 -17.6185 -6.4856 -16.2025 0 0 -209.67 PRESSURE: 2218400 -12222 -35.7591 -65.4215 -35.7591 -11991 120.757 -50.0988 113.575 -13163.8 GPRESSURE: 2218400 222.864 -20.8026 -240.336 57.2209 544.611 4.71937 -89.0426 120.468 -1107.03 PRESSAVG: 2218400 423.464 -65.9767 20.1823 -65.9767 576.488 -58.8327 41.2892 -72.0402 -1069.69 GPRESSAVG: 2218400 421.34 -63.5664 10.6908 -64.1647 581.408 -55.7352 52.5223 -76.1843 -1069.69 ENERGY: 2218400 6383.8836 12307.0894 4982.7320 248.9870 -113252.7662 1081.4740 1.1020 0.0000 35128.0424 -53119.4559 307.7701 -88247.4983 -52930.6363 308.2606 -12458.9230 -113.1858 456289.3543 -23.2463 -22.3135 SMD 2218500 -17.8363 -6.004 -16.6723 0 0 -46.8029 PRESSURE: 2218500 -11382.9 -272.228 173.194 -272.228 -11650.4 -35.6941 184.967 -34.2221 -12919.7 GPRESSURE: 2218500 956.144 -102.156 30.8562 72.7877 898.187 -108.369 19.2621 -67.9318 -733.558 PRESSAVG: 2218500 578.593 15.317 66.732 15.317 727.135 -42.7085 80.1767 -43.3815 -1197.61 GPRESSAVG: 2218500 569.784 14.7337 76.262 8.39854 722.607 -36.5328 81.2026 -48.487 -1191.42 ENERGY: 2218500 6406.1513 12136.6766 4982.3114 240.0132 -113603.1093 1337.4390 1.5535 0.0000 35350.6203 -53148.3442 309.7201 -88498.9645 -52963.7562 308.8956 -11984.3257 373.5908 454588.2759 36.0407 33.6570 SMD 2218600 -17.8366 -6.12657 -15.9942 0 0 -282.698 PRESSURE: 2218600 -12114.2 -49.1165 406.791 -49.1165 -11475.7 -94.7564 429.786 -87.7573 -13269.9 GPRESSURE: 2218600 291.413 174.279 210.809 52.1961 835.667 -142.77 209.265 61.5768 -1136.37 PRESSAVG: 2218600 504.395 40.0359 135.437 40.0359 684.677 -101.756 154.715 -99.2931 -1208.31 GPRESSAVG: 2218600 501.864 40.8895 143.555 27.3133 683.662 -103.244 141.198 -86.8847 -1208.17 ENERGY: 2218600 6440.8875 12192.6459 4982.6395 235.0497 -113713.5304 1365.2599 2.0280 0.0000 35280.0818 -53214.9381 309.1021 -88495.0199 -53031.5537 309.7875 -12286.5762 -3.0965 455399.0189 -6.4123 -7.5488 SMD 2218700 -17.8464 -5.60159 -16.316 0 0 -171.252 PRESSURE: 2218700 -12257.5 -283.278 352.646 -283.278 -11318.7 7.52961 381.549 -5.15655 -13484 GPRESSURE: 2218700 145.404 -95.8112 361.457 -384.626 594.337 -103.123 234.04 29.8007 -1478.74 PRESSAVG: 2218700 549.247 -87.8111 182.449 -87.8111 706.071 -29.8337 205.169 -29.113 -1316.95 GPRESSAVG: 2218700 559.441 -83.6767 175.957 -83.2296 705.57 -27.7201 205.411 -36.072 -1319.63 ENERGY: 2218700 6351.7330 12260.0312 5038.8313 242.0402 -113557.9500 1275.9869 1.1111 0.0000 35184.8576 -53203.3587 308.2678 -88388.2163 -53021.9442 309.5065 -12353.4043 -246.3340 456441.9238 -20.5424 -18.2067 SMD 2218800 -17.5456 -5.65403 -16.5883 0 0 -77.0324 PRESSURE: 2218800 -11543.1 -321.689 63.519 -321.689 -11357.6 258.584 82.3869 255.173 -13099.1 GPRESSURE: 2218800 782.963 -337.814 136.447 -225.764 921.92 99.3156 -57.7275 237.662 -1193.53 PRESSAVG: 2218800 487.964 -144.734 65.5988 -144.734 783.14 74.0413 93.5949 62.2233 -1184.28 GPRESSAVG: 2218800 490.266 -146.618 68.9967 -136.534 777.011 65.2835 97.262 64.3 -1189.18 ENERGY: 2218800 6337.8931 12237.8217 4992.9525 248.1601 -113591.1282 1310.0636 1.8110 0.0000 35355.1856 -53107.2405 309.7601 -88462.4261 -52919.7661 309.5687 -11999.9286 170.4504 456765.2798 28.9404 26.0340 SMD 2218900 -17.2106 -5.86871 -16.6462 0 0 -57.2533 PRESSURE: 2218900 -11947.1 -119.041 150.789 -119.041 -11531 -176.942 175.07 -173.911 -13376.8 GPRESSURE: 2218900 523.473 -173.736 148.158 -110.281 644.78 -99.2162 123.346 -128.088 -1395.83 PRESSAVG: 2218900 519.787 -4.92398 -23.8315 -4.92398 653.56 10.1024 -1.58286 9.31448 -1171.83 GPRESSAVG: 2218900 518.18 -19.8898 -22.7378 2.77604 656.265 17.3512 1.41761 16.7138 -1164.91 ENERGY: 2218900 6507.9608 12314.7888 5008.5053 241.7957 -113465.0805 1328.7138 2.9339 0.0000 34942.8428 -53117.5394 306.1475 -88060.3822 -52943.6685 308.9270 -12284.9650 -75.8603 456919.9014 0.5042 3.1784 SMD 2219000 -17.1396 -5.80238 -16.7787 0 0 -11.5742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2219000 -11679.1 -13.5946 -38.4159 -13.5946 -10604.2 -311.778 -23.144 -305.439 -13824.4 GPRESSURE: 2219000 746.058 60.7978 104.963 -39.1453 1225.18 -264.445 241.472 -287.325 -1604.77 PRESSAVG: 2219000 585.611 -75.3309 84.7788 -75.3309 771.801 -38.5231 105.013 -34.0109 -1247.94 GPRESSAVG: 2219000 579.514 -67.2543 94.7377 -80.3626 773.329 -37.5731 101.644 -38.0158 -1246.46 TIMING: 2219000 CPU: 22016.3, 0.022925/step Wall: 22016.3, 0.022925/step, 32.095 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2219000 6396.8410 12232.1795 4990.6465 238.8589 -113715.5040 1373.0341 1.7784 0.0000 35326.2873 -53155.8783 309.5070 -88482.1656 -52977.3242 309.1260 -12035.9209 122.1537 456139.2293 36.4921 35.4619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2219000 WRITING COORDINATES TO DCD FILE AT STEP 2219000 WRITING COORDINATES TO RESTART FILE AT STEP 2219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2219000 FINISHED WRITING RESTART VELOCITIES SMD 2219100 -17.2563 -5.28106 -17.1189 0 -0 106.28 PRESSURE: 2219100 -11646.4 -261.735 73.8656 -261.735 -12545.6 -93.0809 93.405 -82.7451 -13629.6 GPRESSURE: 2219100 579.631 -153.719 175.933 -40.4175 -259.863 1.45846 188.546 -96.6094 -1382.68 PRESSAVG: 2219100 628.38 -120.587 20.5965 -120.587 642.692 28.3493 36.8137 37.6364 -1188.58 GPRESSAVG: 2219100 635.829 -112.758 10.4581 -126.566 643.861 22.7261 38.1928 32.5413 -1202.48 ENERGY: 2219100 6420.1597 12252.0618 4954.5285 239.6369 -113557.5106 1238.3397 2.9136 0.0000 35249.4571 -53200.4134 308.8338 -88449.8705 -53016.0124 310.2475 -12607.1755 -354.3023 456920.5932 27.4960 25.7363 SMD 2219200 -17.3836 -4.65184 -17.3992 0 -0 203.305 PRESSURE: 2219200 -10991.8 -222.434 -99.3492 -222.434 -11420.6 -221.216 -80.1138 -211.574 -13276.1 GPRESSURE: 2219200 990.635 -88.1015 2.42284 130.509 802.223 -109.043 -275.741 -155.039 -1124.66 PRESSAVG: 2219200 605.46 -71.6743 53.9608 -71.6743 670.952 -13.733 69.7399 -2.86012 -1278.87 GPRESSAVG: 2219200 602.402 -73.5448 46.2051 -61.5406 675.032 -2.6843 70.5605 -16.0384 -1277.76 ENERGY: 2219200 6428.8176 12068.9980 5028.0679 253.6822 -113723.2396 1555.8459 2.8184 0.0000 35185.7254 -53199.2843 308.2754 -88385.0096 -53022.2372 308.4515 -11896.1600 222.7314 456811.8524 -0.8181 -0.1081 LDB: ============= START OF LOAD BALANCING ============== 22028.4 LDB: ============== END OF LOAD BALANCING =============== 22028.5 SMD 2219300 -17.1547 -4.36341 -17.0669 0 -0 87.5039 PRESSURE: 2219300 -11944.7 -78.8322 -112.11 -78.8322 -11701.8 -193.575 -96.2376 -185.724 -13448.9 GPRESSURE: 2219300 226.71 110.846 -123.334 112.286 579.826 -78.1136 -95.2128 -56.5863 -1518.12 PRESSAVG: 2219300 642.947 -74.5081 20.9903 -74.5081 630.704 -122.366 38.4059 -113.978 -1265.93 GPRESSAVG: 2219300 639.527 -79.5265 25.1737 -73.8636 632.811 -129.542 42.1798 -98.1605 -1261.87 ENERGY: 2219300 6384.5412 12190.2703 5020.4029 251.5063 -113436.7454 1159.4267 1.9272 0.0000 35180.4827 -53248.1883 308.2295 -88428.6709 -53071.9028 308.5207 -12365.1062 -237.1956 458064.4785 2.5721 3.4900 LDB: ============= START OF LOAD BALANCING ============== 22030.7 LDB: TIME 22030.7 LOAD: AVG 1.5117 MAX 1.56953 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22672 LDB: TIME 22030.7 LOAD: AVG 1.5117 MAX 1.56953 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22672 LDB: ============== END OF LOAD BALANCING =============== 22030.7 SMD 2219400 -17.0628 -5.05567 -16.4152 0 0 -139.222 PRESSURE: 2219400 -12098.6 -43.1483 354.173 -43.1483 -11660.1 -343.469 368.848 -344.565 -13615.6 GPRESSURE: 2219400 463.564 -106.377 -0.739293 -116.637 925.816 -376.074 127.555 -312.825 -1124.52 PRESSAVG: 2219400 529.282 -84.1632 92.934 -84.1632 694.071 -27.3206 107.326 -21.5017 -1150.1 GPRESSAVG: 2219400 522.467 -91.2544 92.2072 -90.4957 692.294 -31.9893 110.513 -17.6301 -1139.24 ENERGY: 2219400 6389.8044 12221.3050 4982.3112 240.3809 -113894.7146 1514.2390 1.8359 0.0000 35257.2050 -53287.6332 308.9017 -88544.8382 -53102.3171 307.7977 -12458.1097 88.2852 456926.7036 24.4175 25.1754 SMD 2219500 -17.3127 -5.21151 -16.2046 0 0 -212.747 PRESSURE: 2219500 -11426.2 112.861 -192.659 112.861 -11648.3 22.2229 -178.485 21.2728 -13669.3 GPRESSURE: 2219500 1054.06 157.241 -322.347 232.877 649.174 -145.529 -213.65 -19.0114 -1638.43 PRESSAVG: 2219500 615.256 -35.4574 103.408 -35.4574 663.509 -88.2078 116.574 -88.632 -1269.15 GPRESSAVG: 2219500 625.401 -17.8618 99.9787 -37.4476 661.938 -98.09 113.49 -92.8839 -1277.42 ENERGY: 2219500 6460.2396 12251.0830 4979.1163 236.4621 -113657.3286 1322.7894 1.2639 0.0000 35110.2568 -53296.1175 307.6142 -88406.3743 -53113.9397 308.4248 -12247.9317 21.6012 456824.8237 3.2057 3.3077 SMD 2219600 -17.652 -5.15916 -16.4355 0 0 -132.867 PRESSURE: 2219600 -11170.2 81.4253 465.347 81.4253 -11225.1 73.543 489.532 81.3393 -13164.9 GPRESSURE: 2219600 999.324 278.145 97.5093 135.75 923.989 -141.662 464.137 -50.3799 -1241.21 PRESSAVG: 2219600 641.37 53.4298 16.5073 53.4298 577.823 -29.7025 35.0759 -25.3329 -1155.64 GPRESSAVG: 2219600 643.405 49.1585 26.0251 57.2024 569.825 -18.3132 26.314 -32.3205 -1155.71 ENERGY: 2219600 6388.9526 12186.6635 4991.0032 264.5589 -113678.9269 1430.3816 1.6951 0.0000 35232.5007 -53183.1714 308.6853 -88415.6721 -53003.6090 308.7240 -11853.3653 227.3681 456467.8506 21.1843 19.1717 SMD 2219700 -17.657 -5.28636 -16.5807 0 0 -82.7921 PRESSURE: 2219700 -11770.9 -15.3535 260.501 -15.3535 -11500.5 167.096 280.253 173.626 -12929 GPRESSURE: 2219700 534.751 53.2017 165.277 -7.98442 611.992 -182.683 182.805 -217.958 -909.717 PRESSAVG: 2219700 554.648 46.8421 112.894 46.8421 588.059 23.9304 131.743 31.3858 -1161.06 GPRESSAVG: 2219700 544.438 42.3461 119.403 52.4463 593.936 24.9752 139.503 30.4731 -1159.19 ENERGY: 2219700 6329.1472 12272.7806 4967.2654 248.0729 -113736.2311 1363.7329 2.0799 0.0000 35320.1412 -53233.0109 309.4531 -88553.1522 -53042.1675 309.4226 -12066.8048 79.0085 456035.7733 -6.1166 -6.9399 SMD 2219800 -17.6221 -5.28896 -16.9169 0 -0 33.6635 PRESSURE: 2219800 -11582.3 -266.955 378.83 -266.955 -11820.6 400.726 401.325 402.1 -14156.7 GPRESSURE: 2219800 501.122 28.7044 254.71 -132.876 452.422 52.1729 372.403 80.8038 -1717.12 PRESSAVG: 2219800 568.883 -40.753 186.78 -40.753 766.306 40.3644 215.223 40.4758 -1292.56 GPRESSAVG: 2219800 575.141 -44.2741 179.628 -42.9092 764.115 36.9232 211.55 36.7537 -1293.06 ENERGY: 2219800 6408.1813 12199.3554 4932.5415 261.7587 -113392.4721 1115.4931 2.7230 0.0000 35266.1673 -53206.2517 308.9802 -88472.4190 -53017.3354 309.3015 -12519.8686 -254.5248 456715.0711 14.2083 15.3975 SMD 2219900 -17.6949 -5.12194 -16.9526 0 -0 45.734 PRESSURE: 2219900 -11159.2 -43.7108 61.2873 -43.7108 -11367.7 31.988 94.4904 32.8895 -13513.1 GPRESSURE: 2219900 994.49 -61.3029 158.926 -113.742 780.845 -115.95 268.676 -44.1954 -1136.38 PRESSAVG: 2219900 569.915 31.5694 91.7372 31.5694 703.296 -58.0547 115.806 -56.305 -1272.02 GPRESSAVG: 2219900 575.97 28.467 88.8715 25.5346 704.233 -51.6399 115.974 -50.3682 -1276.13 ENERGY: 2219900 6348.5107 12312.0509 5018.8651 257.8202 -113730.0432 1333.9350 2.5397 0.0000 35311.3889 -53144.9326 309.3764 -88456.3215 -52963.4437 309.3392 -12013.3301 212.9862 455163.5383 0.3975 1.3565 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2220000 -17.2546 -4.98092 -16.4672 0 0 -123.259 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2220000 -11113.4 -260.677 -47.5109 -260.677 -11101.3 175.648 -28.4852 191.008 -13597.7 GPRESSURE: 2220000 983.727 -50.2523 191.411 -198.695 1202.56 112.329 32.7871 134.413 -1203.31 PRESSAVG: 2220000 575.622 10.2152 88.6576 10.2152 785.551 39.0393 108.674 49.3082 -1362.03 GPRESSAVG: 2220000 569.662 7.69721 80.5066 29.6667 780.077 36.1847 113.588 52.2141 -1353.28 TIMING: 2220000 CPU: 22039.1, 0.0228761/step Wall: 22039.1, 0.0228761/step, 32.0201 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220000 6339.8360 12249.8602 4979.9163 248.7836 -113350.2730 1133.2326 2.2932 0.0000 35224.1662 -53172.1850 308.6122 -88396.3511 -52983.9766 308.9790 -11937.4685 327.6570 455931.6816 -0.2848 -1.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2220000 WRITING COORDINATES TO DCD FILE AT STEP 2220000 WRITING COORDINATES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART VELOCITIES SMD 2220100 -17.1026 -4.68581 -16.2159 0 0 -210.901 PRESSURE: 2220100 -11813.2 -127.084 193.242 -127.084 -12054.3 393.425 209.906 399.095 -13848.4 GPRESSURE: 2220100 336.819 -71.1798 267.925 -125.368 180.327 177.102 276.634 223.361 -1653.11 PRESSAVG: 2220100 543.109 -19.1466 55.8353 -19.1466 705.96 64.6649 71.9377 76.8245 -1175.85 GPRESSAVG: 2220100 543.637 -10.1141 60.6721 -37.2495 714.107 77.0799 67.9366 76.56 -1179.55 ENERGY: 2220100 6343.0194 12310.5405 5014.2704 248.3311 -113135.8381 938.5767 1.7425 0.0000 35207.0456 -53072.3118 308.4622 -88279.3574 -52885.2931 309.3450 -12571.9924 -378.6548 456088.8901 24.4064 26.0642 SMD 2220200 -17.2605 -4.53716 -16.231 0 0 -206.001 PRESSURE: 2220200 -11717.4 -53.7443 -74.2666 -53.7443 -11778.1 -226.982 -60.7002 -216.623 -13498 GPRESSURE: 2220200 337.048 -136.159 -122.34 -7.54647 380.822 -128.254 -108.365 -170.152 -1357.84 PRESSAVG: 2220200 571.343 -56.9653 43.2587 -56.9653 666.765 7.70451 56.7851 14.9396 -1201.29 GPRESSAVG: 2220200 571.849 -61.156 43.5625 -63.628 662.477 -2.51313 55.4703 22.27 -1208.72 ENERGY: 2220200 6313.8731 12344.0306 5029.9634 272.5945 -113245.6840 976.4421 1.3716 0.0000 35340.9412 -52966.4675 309.6353 -88307.4087 -52779.5970 309.5100 -12331.1700 -213.3227 456176.5987 12.2721 8.5337 SMD 2220300 -17.3379 -4.61907 -16.4657 0 0 -124.83 PRESSURE: 2220300 -11650.5 392.458 122.973 392.458 -12066.5 -81.1019 136.539 -70.1806 -13243.1 GPRESSURE: 2220300 545.108 265.614 -73.7982 271.782 78.5709 86.3334 -14.7589 -12.6511 -1185.9 PRESSAVG: 2220300 561.223 65.4543 55.2785 65.4543 606.45 149.27 78.2919 156.708 -1196.76 GPRESSAVG: 2220300 553.031 67.0863 53.4847 68.1261 610.896 148.356 71.2009 144.824 -1196.46 ENERGY: 2220300 6441.9644 12288.7985 5048.9518 269.2566 -113248.2096 984.2829 1.7550 0.0000 35281.0188 -52932.1816 309.1103 -88213.2004 -52751.0353 310.1973 -12320.0300 -187.4071 456879.7779 -9.6964 -10.8455 SMD 2220400 -17.2452 -4.77337 -17.2127 0 -0 134.345 PRESSURE: 2220400 -11361.8 -439.331 122.908 -439.331 -11134.4 -392.89 140.474 -378.435 -13067.9 GPRESSURE: 2220400 811.61 -249.831 102.324 -387.813 1011.03 -200.986 185.476 22.1871 -1039.9 PRESSAVG: 2220400 645.48 -10.4655 8.96425 -10.4655 552.161 86.6735 25.2547 99.0353 -1208.72 GPRESSAVG: 2220400 648.343 -5.31754 10.5529 -6.63744 547.795 82.2643 35.0884 105.195 -1215.38 ENERGY: 2220400 6337.2900 12309.5689 5031.1730 266.3704 -113459.9982 1269.7483 2.8851 0.0000 35306.0662 -52936.8964 309.3298 -88242.9626 -52750.8849 309.4657 -11854.7004 260.9136 455963.1097 -3.6928 -6.4128 SMD 2220500 -17.7368 -5.0319 -17.2702 0 -0 153.979 PRESSURE: 2220500 -11817.6 164.106 88.7202 164.106 -11918.5 96.2767 127.171 90.338 -13576.4 GPRESSURE: 2220500 270.176 60.0472 17.5292 155.145 227.456 171.84 104.519 243.001 -1323.65 PRESSAVG: 2220500 660.837 -10.7196 34.7904 -10.7196 736.002 8.24153 57.0719 14.5026 -1438.02 GPRESSAVG: 2220500 656.26 -8.06529 33.0686 -10.8678 735.143 7.25346 49.1815 12.1092 -1427.22 ENERGY: 2220500 6335.1321 12187.8665 4994.4635 257.9279 -113168.4638 1003.1974 2.9138 0.0000 35441.4513 -52945.5112 310.5160 -88386.9625 -52752.0915 310.3780 -12437.4793 -275.3385 455393.0389 -13.7281 -11.9397 SMD 2220600 -17.3782 -5.36961 -17.2148 0 -0 134.376 PRESSURE: 2220600 -11322.9 52.6085 85.1956 52.6085 -11530.1 302.254 100.179 304.035 -13199.3 GPRESSURE: 2220600 518.676 -31.5215 136.822 239.272 680.907 21.7968 292.589 125.825 -1340.05 PRESSAVG: 2220600 575.665 68.2233 87.1792 68.2233 566.849 27.9434 102.725 28.6637 -1108.16 GPRESSAVG: 2220600 579.41 63.0832 95.6644 68.0572 565.486 23.3719 110.986 23.5655 -1105.72 ENERGY: 2220600 6448.8974 12450.4092 4965.3590 242.9558 -113639.2587 1366.4633 2.6334 0.0000 35239.9699 -52922.5707 308.7507 -88162.5406 -52744.7403 310.0796 -12017.4391 -46.8229 456027.3424 11.4506 13.0576 SMD 2220700 -16.9778 -4.80942 -17.1227 0 -0 102.026 PRESSURE: 2220700 -11639.2 48.9261 -71.8057 48.9261 -11479.4 164.042 -58.4904 174.145 -13174.9 GPRESSURE: 2220700 279.712 41.9372 106.253 -35.8051 604.547 67.5463 -74.7415 130.24 -1200.22 PRESSAVG: 2220700 651.964 98.1354 15.5221 98.1354 576.715 4.25055 28.6569 5.64149 -1282.19 GPRESSAVG: 2220700 658.327 93.2985 1.34067 96.059 581.906 4.28439 28.6632 -3.89979 -1279 ENERGY: 2220700 6447.1207 12200.8841 5033.9800 251.1844 -113173.6245 1158.6450 2.0916 0.0000 35208.9706 -52870.7480 308.4791 -88079.7186 -52683.1082 310.3315 -12097.8447 -105.3206 456485.2204 -17.8373 -12.9229 SMD 2220800 -16.9487 -4.56296 -16.4816 0 0 -121.039 PRESSURE: 2220800 -11109.1 384.482 -24.5026 384.482 -11362.1 203.302 -9.16523 218.426 -13168.5 GPRESSURE: 2220800 758.91 81.3717 -84.6055 105.84 642.619 -60.5146 -30.036 -178.502 -911.75 PRESSAVG: 2220800 575.12 57.6275 91.3549 57.6275 639.632 73.7507 104.664 85.5329 -1245.91 GPRESSAVG: 2220800 573.923 59.925 104.807 50.3868 636.148 78.041 91.439 93.2131 -1243.17 ENERGY: 2220800 6363.8066 12378.7298 4973.7616 261.8282 -113667.1121 1480.4331 2.4124 0.0000 35342.8826 -52863.2579 309.6524 -88206.1405 -52683.7630 309.1741 -11879.8863 163.2597 455483.6397 -10.3862 -11.0342 SMD 2220900 -17.1793 -4.28815 -16.5208 0 0 -107.768 PRESSURE: 2220900 -11925.1 460.981 -110.094 460.981 -11937.7 -117.658 -97.666 -99.3836 -13829.7 GPRESSURE: 2220900 327.184 183.347 -173.213 275.559 355.171 -288.408 -9.24255 -40.4273 -1386.27 PRESSAVG: 2220900 513.088 19.0654 -0.669455 19.0654 699.178 78.0613 12.6309 96.0084 -1263.62 GPRESSAVG: 2220900 512.757 12.5024 -6.83565 19.8149 705.24 79.6611 23.7727 103.833 -1269.09 ENERGY: 2220900 6333.0384 12330.2503 5007.5815 255.8285 -113504.2637 1214.9953 1.3194 0.0000 35484.2614 -52876.9889 310.8910 -88361.2503 -52688.4682 310.2862 -12564.1807 -234.6390 455359.7148 -17.1179 -17.0304 SMD 2221000 -17.4424 -4.69252 -16.2703 0 0 -195.129 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2221000 -12568.3 527.49 -79.3125 527.49 -11416.8 398.763 -66.3305 415.023 -14151.4 GPRESSURE: 2221000 -92.1921 438.63 -2.68848 348.128 580.374 238.185 58.6708 379.156 -1658.49 PRESSAVG: 2221000 540.891 79.695 -82.8728 79.695 757.347 10.7338 -71.8777 27.7775 -1291.07 GPRESSAVG: 2221000 539.26 94.4162 -80.1644 85.0745 752.226 10.5448 -65.2216 24.4881 -1285.94 TIMING: 2221000 CPU: 22062, 0.0228301/step Wall: 22062, 0.02283/step, 31.9494 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2221000 6437.9601 12290.9301 5102.7745 269.0572 -113225.7196 1068.4918 1.4230 0.0000 35179.8774 -52875.2057 308.2242 -88055.0830 -52691.8723 310.2437 -12712.1575 -390.1038 454655.9127 2.3892 1.8473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2221000 WRITING COORDINATES TO DCD FILE AT STEP 2221000 WRITING COORDINATES TO RESTART FILE AT STEP 2221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2221000 FINISHED WRITING RESTART VELOCITIES SMD 2221100 -17.3674 -4.98927 -16.7792 0 0 -18.6768 PRESSURE: 2221100 -11661.9 102.172 -243.861 102.172 -11276.2 -2.67785 -240.264 16.9344 -13420.6 GPRESSURE: 2221100 896.739 188.051 -30.7693 116.385 1088.54 6.57739 -170.914 242.426 -968.959 PRESSAVG: 2221100 610.128 23.5751 72.0063 23.5751 741.837 -6.7347 83.5394 8.5878 -1194.33 GPRESSAVG: 2221100 612.642 25.9971 68.6564 24.6942 740.475 -2.95726 77.5276 3.90984 -1205.15 ENERGY: 2221100 6416.1494 12158.9606 5037.3709 232.2149 -113651.8585 1504.6898 1.2664 0.0000 35585.5729 -52715.6337 311.7787 -88301.2065 -52532.6310 311.2375 -12119.5851 338.7742 454090.9318 52.5447 49.3216 SMD 2221200 -17.4285 -4.92186 -17.4071 0 -0 199.077 PRESSURE: 2221200 -11427.5 479.384 -424.084 479.384 -11653.1 -163.166 -422.215 -144.519 -13090.5 GPRESSURE: 2221200 817.705 223.888 -221.172 365.65 680.61 -102.639 -284.26 -50.6593 -706.295 PRESSAVG: 2221200 628.528 63.3116 17.6491 63.3116 651.969 -96.0911 20.1394 -73.8655 -1358.41 GPRESSAVG: 2221200 628.092 50.7425 14.4578 73.6431 652.146 -101.551 29.9522 -59.9065 -1354.93 ENERGY: 2221200 6388.5977 12286.1194 5083.4684 288.1101 -113327.7191 1311.3176 1.6373 0.0000 35159.8768 -52808.5919 308.0490 -87968.4687 -52624.5322 310.6123 -12057.0562 264.0065 453906.3311 -25.9703 -24.8958 SMD 2221300 -17.5988 -5.09528 -17.3168 0 -0 167.387 PRESSURE: 2221300 -11409.7 286.548 117.679 286.548 -11575.5 -447.693 126.288 -441.01 -13651.1 GPRESSURE: 2221300 536.139 317.653 128.843 329.884 469.122 -192.592 118.202 -256.084 -1225.12 PRESSAVG: 2221300 489.42 160.446 -28.7191 160.446 736.821 -101.501 -23.4303 -87.009 -1236.12 GPRESSAVG: 2221300 488.846 156.572 -23.3224 151.569 732.258 -96.2121 -32.6547 -94.0383 -1235.62 ENERGY: 2221300 6427.9826 12321.5667 5009.0217 269.5961 -113398.7048 1207.8476 1.0431 0.0000 35292.5296 -52869.1175 309.2112 -88161.6471 -52690.1001 309.7794 -12212.0797 -73.2855 453989.8230 -3.2915 -4.8379 SMD 2221400 -17.7983 -5.4109 -16.884 0 -0 16.6769 PRESSURE: 2221400 -11897.1 90.8655 386.587 90.8655 -11653.3 48.9115 396.766 53.5529 -13551.6 GPRESSURE: 2221400 463.679 84.7094 121.477 190.366 439.843 201.218 221.043 234.538 -1285.52 PRESSAVG: 2221400 522.554 92.5279 17.7871 92.5279 761.016 -121.906 29.644 -116.898 -1287.85 GPRESSAVG: 2221400 529.337 107.807 20.5564 91.8114 768.088 -119.701 31.648 -110.507 -1287.15 ENERGY: 2221400 6475.0000 12315.0673 5012.0121 251.1618 -113651.0866 1294.5018 0.6212 0.0000 35516.6669 -52786.0555 311.1749 -88302.7224 -52601.4622 311.0608 -12367.2995 -127.3317 454258.6925 -1.4255 3.4238 SMD 2221500 -17.7264 -5.52102 -16.9001 0 -0 21.9046 PRESSURE: 2221500 -11597.9 -79.1052 274.459 -79.1052 -11300.8 -229.491 286.256 -213.175 -13003.7 GPRESSURE: 2221500 888.895 -59.7456 143.592 -9.55358 675.334 -288.16 31.2376 86.7974 -1080.74 PRESSAVG: 2221500 559.704 31.1207 93.9127 31.1207 707.321 -46.7642 102.798 -40.03 -1264.1 GPRESSAVG: 2221500 568.962 22.6872 79.3137 29.577 707.452 -47.3556 103.07 -36.763 -1272.09 ENERGY: 2221500 6466.7388 12375.8479 5007.4345 260.2909 -113187.3520 1208.5367 1.8088 0.0000 35123.5554 -52743.1390 307.7307 -87866.6944 -52563.7143 310.6281 -11967.4627 161.1627 453713.5625 0.9760 1.4429 SMD 2221600 -17.8361 -5.6758 -16.4824 0 0 -123.54 PRESSURE: 2221600 -11832.5 -167.766 -100.805 -167.766 -11775.1 -357.517 -86.627 -339.338 -13477.6 GPRESSURE: 2221600 650.85 57.4168 -139.054 207.981 892.827 -148.006 -102.136 -119.814 -1265.76 PRESSAVG: 2221600 560.852 -6.91369 44.8325 -6.91369 715.361 -67.2602 57.4506 -50.1589 -1298.56 GPRESSAVG: 2221600 546.665 -5.83417 52.4256 -1.89839 724.537 -69.5866 52.1124 -57.0748 -1284.88 ENERGY: 2221600 6350.1085 12254.4421 5045.0193 250.0131 -113589.8366 1422.5301 1.6392 0.0000 35514.5520 -52751.5322 311.1564 -88266.0842 -52561.9328 310.3202 -12361.7465 92.6385 453928.6997 -7.4491 -4.5595 SMD 2221700 -17.5163 -6.21014 -16.7304 0 0 -37.7319 PRESSURE: 2221700 -11504.9 -461.71 -54.0373 -461.71 -11149.8 -566.619 -49.0248 -542.5 -13791.7 GPRESSURE: 2221700 1041.05 -131.409 7.97567 -264.921 1089.2 -350.379 -91.9432 -352.619 -1224.6 PRESSAVG: 2221700 536.743 -102.271 34.3749 -102.271 809.681 -156.232 41.7246 -133.199 -1350.83 GPRESSAVG: 2221700 540.969 -101.6 39.6329 -99.5225 796.158 -146.165 46.8239 -136.051 -1354.76 ENERGY: 2221700 6370.2660 12432.1334 5075.2569 239.6297 -113549.0055 1323.1488 1.7687 0.0000 35313.3320 -52793.4700 309.3935 -88106.8020 -52616.1068 311.2385 -12148.7963 301.8868 453356.1084 -1.4687 -5.8784 SMD 2221800 -17.7466 -5.68626 -16.8309 0 0 -3.15154 PRESSURE: 2221800 -12048.3 -20.65 616.084 -20.65 -11520.9 -207.018 625.928 -190.255 -13321.3 GPRESSURE: 2221800 326.283 131.052 506.963 42.4317 516.42 121.874 194.846 -135.409 -1383.85 PRESSAVG: 2221800 596.171 -28.7725 70.6391 -28.7725 715.538 -93.8287 78.7802 -73.5645 -1370.01 GPRESSAVG: 2221800 587.775 -30.9984 61.1364 -30.8126 707.558 -105.975 78.4132 -70.6774 -1370.13 ENERGY: 2221800 6340.2347 12290.8619 5030.3666 266.1941 -113013.9200 854.4645 1.8420 0.0000 35482.4007 -52747.5556 310.8747 -88229.9563 -52553.0959 311.2204 -12296.7991 -180.3811 453917.5437 -19.4328 -24.9329 SMD 2221900 -17.8204 -5.35617 -16.7481 0 0 -32.2689 PRESSURE: 2221900 -11843.1 137.267 473.688 137.267 -10849.9 -273.259 490.216 -257.475 -13615.7 GPRESSURE: 2221900 278.436 126.844 354.419 140.852 916.533 -199.569 267.762 -165.211 -1447.58 PRESSAVG: 2221900 545.27 -60.3798 150.362 -60.3798 772.136 -161.022 163.163 -144.048 -1257.77 GPRESSAVG: 2221900 543.461 -65.6197 148.15 -66.8091 771.798 -158.355 153.603 -145.556 -1257.52 ENERGY: 2221900 6435.1783 12247.1978 5073.0852 258.5761 -113162.0268 1091.9906 2.1019 0.0000 35195.0141 -52858.8828 308.3568 -88053.8969 -52677.3471 309.9811 -12102.9277 -84.2032 454858.6109 19.8776 19.2460 SMD 2222000 -17.3886 -5.29812 -16.9822 0 -0 48.6959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2222000 -11862.9 40.3662 141.094 40.3662 -11100.8 -233.84 146.84 -220.023 -13673.1 GPRESSURE: 2222000 496.36 167.038 113.743 -122.784 703.204 -122.9 67.0612 -172.408 -1291.15 PRESSAVG: 2222000 537.577 15.1249 104.244 15.1249 787.043 -134.236 110.845 -116.401 -1339.52 GPRESSAVG: 2222000 539.387 17.0905 115.572 21.5153 790.861 -139.292 124.137 -115.553 -1336.13 TIMING: 2222000 CPU: 22084.9, 0.022926/step Wall: 22084.9, 0.022926/step, 32.0773 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2222000 6346.2043 12327.4801 5026.8464 261.0390 -113262.3582 1288.8621 1.0207 0.0000 35178.8377 -52832.0678 308.2151 -88010.9055 -52648.1733 309.7137 -12212.2594 -30.5296 455760.4000 -4.9674 -1.9615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2222000 WRITING COORDINATES TO DCD FILE AT STEP 2222000 WRITING COORDINATES TO RESTART FILE AT STEP 2222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2222000 FINISHED WRITING RESTART VELOCITIES SMD 2222100 -17.2096 -5.33071 -16.9125 0 -0 24.1563 PRESSURE: 2222100 -11263.9 541.157 -78.4797 541.157 -11288.2 -9.55587 -77.1919 -4.28374 -13849.7 GPRESSURE: 2222100 963.826 333.953 -69.5622 224.225 574.564 182.276 -130.258 27.5846 -1488.73 PRESSAVG: 2222100 560.066 -31.2089 106.27 -31.2089 746.773 -43.0046 108.455 -34.6679 -1262.11 GPRESSAVG: 2222100 569.869 -26.8531 110.156 -42.5898 748.165 -32.2456 105.22 -38.3212 -1263.45 ENERGY: 2222100 6396.5660 12253.6599 5090.5810 255.2475 -113692.7266 1507.3465 0.7597 0.0000 35495.9989 -52692.5670 310.9939 -88188.5660 -52506.9957 310.7039 -12133.8906 16.5546 454729.9956 14.9107 18.1948 SMD 2222200 -17.2821 -4.77746 -16.8443 0 -0 0.119484 PRESSURE: 2222200 -11934.3 258.849 -52.0304 258.849 -11403.8 -316.23 -46.0199 -301.268 -13597.6 GPRESSURE: 2222200 427.456 -43.4686 -47.2307 -26.2769 692.154 -25.7124 -126.636 -256.046 -1529.47 PRESSAVG: 2222200 548.184 79.3575 -38.8087 79.3575 668.927 -102.074 -35.9863 -91.0998 -1217.65 GPRESSAVG: 2222200 546.57 66.8949 -47.9605 80.421 672.323 -107.663 -34.4881 -86.7335 -1215 ENERGY: 2222200 6502.2127 12187.9509 5091.5550 243.0680 -113003.6767 1002.9933 1.0756 0.0000 35226.8358 -52747.9854 308.6356 -87974.8212 -52561.6322 310.3282 -12311.8855 -136.6204 455676.0681 -0.1810 1.2982 SMD 2222300 -17.4375 -4.86967 -16.7426 0 0 -35.5823 PRESSURE: 2222300 -12366.5 291.935 -199.693 291.935 -11536.7 -485.758 -189.693 -471.861 -14172.3 GPRESSURE: 2222300 5.38042 96.085 -118.409 13.0561 398.802 -125.964 -164.934 -239.099 -1761.54 PRESSAVG: 2222300 496.587 -81.1916 -25.5606 -81.1916 723.375 -76.5145 -9.77382 -68.1822 -1235.39 GPRESSAVG: 2222300 495.854 -69.1104 -13.8517 -74.732 728.908 -77.497 -14.7643 -64.8793 -1240.46 ENERGY: 2222300 6379.8136 12439.9824 5066.0811 258.3503 -112977.4679 942.0994 1.2788 0.0000 35255.2528 -52634.6093 308.8846 -87889.8621 -52446.3067 309.7895 -12691.8439 -452.4521 456230.8395 -5.1437 -5.2313 SMD 2222400 -17.578 -5.12494 -16.4718 0 0 -129.984 PRESSURE: 2222400 -12111.5 161.678 144.319 161.678 -11134.5 -297.926 144.396 -283.547 -13174.2 GPRESSURE: 2222400 740.56 10.5314 124.428 -80.5074 1055.06 -8.28827 -48.8539 -77.774 -984.875 PRESSAVG: 2222400 549.049 -109.051 19.988 -109.051 773.937 -108.146 24.4061 -93.6873 -1344.42 GPRESSAVG: 2222400 552.48 -106.467 13.9335 -104.038 759.043 -112.008 37.0084 -98.1263 -1340.61 ENERGY: 2222400 6365.4704 12388.5778 5057.0376 244.4261 -113576.1201 1427.7106 1.0901 0.0000 35446.0534 -52645.7541 310.5563 -88091.8075 -52454.9640 311.4272 -12140.0388 270.2486 454909.9929 -7.1437 -9.6946 SMD 2222500 -17.7936 -5.40261 -16.5691 0 0 -96.5557 PRESSURE: 2222500 -12040 124.245 -112.869 124.245 -11096 -260.41 -114.834 -247.597 -13374 GPRESSURE: 2222500 446.438 148.42 -105.481 48.5409 988.712 -221.152 -188.426 -60.6483 -1324.51 PRESSAVG: 2222500 516.739 7.4943 -45.6785 7.4943 743.881 -74.4873 -45.0607 -59.5218 -1248.94 GPRESSAVG: 2222500 506.607 18.9295 -46.7212 -3.38213 751.587 -68.0421 -66.9742 -59.2847 -1253.05 ENERGY: 2222500 6406.6063 12310.7618 4966.0803 233.1982 -113325.9918 1277.4217 1.0663 0.0000 35443.1128 -52687.7444 310.5305 -88130.8572 -52499.8006 311.8051 -12169.9658 36.8784 456185.9172 3.8926 1.7158 SMD 2222600 -17.8848 -5.40332 -16.4574 0 0 -135.703 PRESSURE: 2222600 -12181 -446.58 237.199 -446.58 -10723.5 -66.9409 247.67 -54.9139 -13023.3 GPRESSURE: 2222600 83.9349 -109.014 128.36 -225.03 1043.98 101.82 237.608 -42.1309 -842.039 PRESSAVG: 2222600 460.347 -61.9388 -5.03483 -61.9388 739.697 -98.4934 2.65298 -88.2583 -1233.34 GPRESSAVG: 2222600 461.632 -73.9319 -6.63922 -49.6507 733.491 -97.3166 22.4468 -93.4366 -1232.5 ENERGY: 2222600 6384.6161 12388.7640 5006.1734 241.4259 -113480.8418 1315.8131 1.4107 0.0000 35413.8644 -52728.7741 310.2743 -88142.6385 -52543.5757 310.6422 -11975.9117 95.2913 455749.1286 -11.0986 -12.4584 SMD 2222700 -17.5471 -5.35117 -16.5206 0 0 -114.069 PRESSURE: 2222700 -11587.2 -156.714 259.489 -156.714 -10842.5 -114.12 264.124 -96.8945 -13277.9 GPRESSURE: 2222700 579.326 125.72 106.621 36.2972 1128 -155.648 201.997 -48.331 -1022.32 PRESSAVG: 2222700 480.918 -167.498 125.609 -167.498 675.11 -9.01639 127.691 5.70184 -1158.14 GPRESSAVG: 2222700 486.092 -172.462 124.892 -172.996 682.64 -7.99127 114.622 11.1226 -1161.8 ENERGY: 2222700 6382.6707 12358.6748 5083.2723 259.4526 -113365.1915 1253.9404 1.1646 0.0000 35356.7269 -52669.2893 309.7737 -88026.0161 -52478.2042 310.4133 -11902.5527 228.3358 456285.8763 -0.7029 2.3105 SMD 2222800 -17.8235 -5.23845 -16.7497 0 0 -34.8599 PRESSURE: 2222800 -11435.7 -394.266 242.581 -394.266 -11829.9 266.492 254.116 271.885 -12961 GPRESSURE: 2222800 670.569 26.4753 151.257 -135.546 544.719 301.39 170.425 239.567 -984.999 PRESSAVG: 2222800 462.172 -98.1894 2.34547 -98.1894 736.136 -50.5109 6.81567 -37.7747 -1222.9 GPRESSAVG: 2222800 454.996 -93.405 7.28231 -100.041 734.394 -55.714 9.69937 -47.1224 -1216.24 ENERGY: 2222800 6399.5040 12281.8932 5039.5804 250.3331 -113403.3705 1294.2372 1.4244 0.0000 35466.7933 -52669.6048 310.7380 -88136.3981 -52484.1325 310.7234 -12075.5241 76.7630 456437.5625 -8.1977 -8.9506 SMD 2222900 -17.8043 -5.50806 -16.5654 0 0 -99.2327 PRESSURE: 2222900 -11885.1 -781.242 -67.4703 -781.242 -11727.3 18.7635 -64.3381 30.5427 -13337.7 GPRESSURE: 2222900 231.817 -484.53 -168.446 -433.617 718.153 133.05 -130.776 166.764 -1328.51 PRESSAVG: 2222900 369.889 -242.901 -5.13624 -242.901 713.576 77.3732 3.69304 85.3552 -1074.85 GPRESSAVG: 2222900 370.482 -243.492 -15.9103 -238.624 720.48 87.5357 -2.68885 90.2332 -1087.05 ENERGY: 2222900 6427.7662 12242.8101 5065.7418 231.9541 -112888.0056 1073.9134 2.4951 0.0000 35263.6780 -52579.6469 308.9584 -87843.3249 -52393.2609 311.3879 -12316.6950 -126.1789 457382.9971 2.8729 1.3025 SMD 2223000 -17.5523 -4.94727 -16.6922 0 0 -55.51 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2223000 -11943.8 -395.661 33.1314 -395.661 -11238.3 7.1708 37.0095 17.7099 -13605.3 GPRESSURE: 2223000 249.97 -141.442 20.8261 -81.6597 852.035 -29.6741 156.994 175.661 -1405.96 PRESSAVG: 2223000 566.395 -156.025 91.6865 -156.025 643.392 6.06924 96.0573 19.0681 -1247.24 GPRESSAVG: 2223000 570.129 -165.099 102.753 -152.968 640.681 -9.45833 102.503 21.3803 -1244.11 TIMING: 2223000 CPU: 22107.9, 0.0229828/step Wall: 22107.9, 0.0229828/step, 32.1503 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2223000 6481.6792 12449.0453 5061.3024 244.2954 -113245.3069 1173.3881 2.6547 0.0000 35264.3869 -52568.5548 308.9646 -87832.9418 -52379.4714 311.2030 -12262.4438 -101.3177 456456.0699 -12.4836 -11.1014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2223000 WRITING COORDINATES TO DCD FILE AT STEP 2223000 WRITING COORDINATES TO RESTART FILE AT STEP 2223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2223000 FINISHED WRITING RESTART VELOCITIES SMD 2223100 -17.4455 -4.88876 -16.9886 0 -0 47.1024 PRESSURE: 2223100 -11364.7 -229.602 182.885 -229.602 -11983.6 -228.555 184.916 -215.229 -12345.7 GPRESSURE: 2223100 1023.76 64.6588 127.304 -19.3473 568.957 -193.592 11.5301 -106.433 -426.858 PRESSAVG: 2223100 521.439 -150.61 106.486 -150.61 600.161 -43.4305 107.466 -34.6827 -1115.58 GPRESSAVG: 2223100 516.38 -145.865 103.101 -159.083 596.992 -39.2785 113.419 -35.2979 -1105.04 ENERGY: 2223100 6468.1767 12262.7416 5046.0146 250.4402 -113620.0442 1481.4369 2.4790 0.0000 35521.0518 -52587.7035 311.2134 -88108.7552 -52403.5127 311.3260 -11898.0236 388.6205 455995.0158 2.0066 2.7766 SMD 2223200 -17.5289 -5.03372 -17.1894 0 -0 116.525 PRESSURE: 2223200 -12568.1 -392.64 -4.30597 -392.64 -12186.6 13.1761 1.78314 35.2658 -12761.3 GPRESSURE: 2223200 -255.799 -208.469 43.4135 -306.773 316.65 10.238 -85.4832 -91.1963 -846.53 PRESSAVG: 2223200 492.022 -76.68 77.7219 -76.68 513.431 35.5562 83.3004 51.7969 -1007.82 GPRESSAVG: 2223200 490.958 -70.2578 69.8225 -74.093 518.832 34.7332 78.0632 54.3583 -1021.84 ENERGY: 2223200 6422.3336 12497.0578 5107.3753 238.7767 -113488.2467 1354.4751 2.5708 0.0000 35294.4765 -52571.1809 309.2283 -87865.6574 -52387.9165 310.9021 -12505.3094 -261.8929 455995.5215 -0.7878 -4.0177 LDB: ============= START OF LOAD BALANCING ============== 22120.2 LDB: ============== END OF LOAD BALANCING =============== 22120.2 SMD 2223300 -17.6753 -5.27726 -17.4883 0 -0 220.008 PRESSURE: 2223300 -11560.7 -363.289 -356.409 -363.289 -11246.7 -565.657 -355.044 -538.924 -12295.4 GPRESSURE: 2223300 784.359 -369.123 -338.375 -217.856 975.957 -386.256 -246.888 -454.181 -206.479 PRESSAVG: 2223300 416.266 13.0322 0.621168 13.0322 539.653 -36.0134 4.78249 -11.1884 -960.665 GPRESSAVG: 2223300 426.114 12.927 22.559 14.1195 527.406 -33.0582 -1.16002 -13.9482 -955.416 ENERGY: 2223300 6395.0950 12459.3770 5064.3355 246.8120 -113427.8299 1480.2985 2.5040 0.0000 35207.8162 -52571.5916 308.4690 -87779.4079 -52391.4370 311.0242 -11700.9554 517.9456 455763.1045 -1.5820 -0.6322 LDB: ============= START OF LOAD BALANCING ============== 22122.5 LDB: TIME 22122.5 LOAD: AVG 1.50197 MAX 1.53755 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22016 LDB: TIME 22122.5 LOAD: AVG 1.50197 MAX 1.53755 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22016 LDB: ============== END OF LOAD BALANCING =============== 22122.5 SMD 2223400 -18.0041 -5.58561 -17.2605 0 -0 140.537 PRESSURE: 2223400 -11954.3 105.252 23.692 105.252 -12412.4 -64.338 26.0158 -39.3958 -13918.6 GPRESSURE: 2223400 58.2023 -66.9268 65.4192 61.6638 -335.657 -92.4144 -115.288 -126.344 -1637.3 PRESSAVG: 2223400 481.258 -7.25922 93.6156 -7.25922 541.789 -78.1172 97.1479 -50.8259 -975.651 GPRESSAVG: 2223400 469.68 -7.09196 84.6012 -7.81676 539.078 -71.4669 98.3156 -44.1512 -978.029 ENERGY: 2223400 6444.0206 12409.7341 5089.6568 259.1845 -113185.6270 1024.3583 2.0236 0.0000 35312.8990 -52643.7500 309.3897 -87956.6491 -52464.6879 310.5804 -12761.7734 -638.2502 457472.2857 15.7986 10.2432 SMD 2223500 -18.126 -5.95064 -16.7194 0 0 -47.8031 PRESSURE: 2223500 -11896.6 -393.653 50.9329 -393.653 -11004.2 127.269 60.9591 148.87 -13242.7 GPRESSURE: 2223500 488.637 -334.202 68.1272 -194.331 1035.11 22.7411 88.1879 67.1069 -955.842 PRESSAVG: 2223500 518.797 -22.1096 89.733 -22.1096 647.187 -13.0612 103.555 7.99471 -1141.8 GPRESSAVG: 2223500 527.529 -21.5871 80.1601 -20.471 651.57 -25.8299 114.452 -2.57352 -1138.33 ENERGY: 2223500 6382.7869 12368.9134 5036.3339 260.9198 -113699.7685 1597.4183 1.8163 0.0000 35404.1728 -52647.4071 310.1893 -88051.5799 -52459.7707 310.3855 -12047.8349 189.3024 455764.4491 8.0618 13.5897 SMD 2223600 -18.101 -5.68007 -16.4595 0 0 -138.452 PRESSURE: 2223600 -11650.6 -284.78 342.967 -284.78 -11271 174.513 351.247 178.796 -13120.8 GPRESSURE: 2223600 633.122 48.6801 238.076 -57.3121 1018.11 202.98 288.891 190.608 -1048.19 PRESSAVG: 2223600 520.675 -89.4303 99.199 -89.4303 558.348 75.142 111.862 84.9594 -1108.54 GPRESSAVG: 2223600 512.736 -81.914 89.4293 -81.848 565.776 79.6537 102.315 88.3538 -1105.01 ENERGY: 2223600 6324.0379 12367.7408 5115.8784 220.6166 -113355.2243 1229.4496 0.7549 0.0000 35401.6343 -52695.1117 310.1671 -88096.7460 -52502.4936 310.1954 -12014.1232 201.0135 456373.1097 -9.8405 -8.8332 SMD 2223700 -17.6691 -5.82591 -16.2894 0 0 -197.873 PRESSURE: 2223700 -11770.7 -317.083 138.668 -317.083 -12160.8 -238.064 149.403 -235.018 -14048.8 GPRESSURE: 2223700 113.206 -20.956 -44.8718 -16.2466 -135.793 -0.681731 -37.2479 -210.321 -2029.83 PRESSAVG: 2223700 435.742 -87.4645 82.1948 -87.4645 544.112 60.7421 88.952 64.7795 -995.187 GPRESSAVG: 2223700 441.545 -99.3624 104.851 -89.594 548.5 63.2347 83.2083 61.1221 -1008.75 ENERGY: 2223700 6395.1985 12406.5790 5077.8803 246.1493 -113194.0716 1113.3199 0.9878 0.0000 35233.9212 -52720.0354 308.6977 -87953.9566 -52536.4812 309.9929 -12660.0919 -684.1390 457248.8884 -5.1112 -6.2350 SMD 2223800 -18.199 -5.75255 -16.6703 0 0 -65.8989 PRESSURE: 2223800 -11232.9 -279.703 206.997 -279.703 -11358.9 154.869 227.476 157.65 -12797.9 GPRESSURE: 2223800 842.826 -175.359 97.2921 19.1852 791.227 15.9531 124.505 -151.185 -726.076 PRESSAVG: 2223800 499.373 -162.668 76.1481 -162.668 608.516 91.2279 84.9205 98.2987 -1076.49 GPRESSAVG: 2223800 500.167 -162.454 62.7469 -161.577 606.465 85.8725 91.578 97.2687 -1070.57 ENERGY: 2223800 6454.5016 12313.3084 5029.9170 242.7972 -113494.5851 1341.5393 1.0546 0.0000 35418.7671 -52692.6999 310.3172 -88111.4671 -52511.4853 310.3838 -11796.5413 302.6588 456919.2509 10.4679 12.0203 SMD 2223900 -17.9647 -6.15361 -16.8758 0 -0 5.12621 PRESSURE: 2223900 -12079.6 -259.145 144.776 -259.145 -12003 245.007 154.59 253.426 -12734.9 GPRESSURE: 2223900 165.581 -77.3161 40.2453 -226.364 334.582 66.1669 144.876 276.192 -1112.45 PRESSAVG: 2223900 415.325 -27.3421 -64.0225 -27.3421 530.943 -24.7611 -47.5682 -21.2586 -948.049 GPRESSAVG: 2223900 420.138 -26.3847 -64.8864 -30.0602 530.352 -19.5864 -45.38 -29.9075 -944.49 ENERGY: 2223900 6323.0281 12345.9291 5044.7954 227.9518 -113521.1912 1254.3684 1.6910 0.0000 35562.3637 -52761.0638 311.5753 -88323.4275 -52571.6654 311.0501 -12272.4726 -204.0968 457256.8941 -0.5935 2.0000 SMD 2224000 -17.7928 -6.33018 -16.9255 0 -0 22.0502 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2224000 -12135.1 45.9828 315.086 45.9828 -11769.7 41.7735 318.605 36.5579 -13092.8 GPRESSURE: 2224000 391.758 -2.43486 183.493 95.9798 575.566 101.966 306.096 28.367 -1277.58 PRESSAVG: 2224000 418.557 -98.6932 68.546 -98.6932 586.823 16.0091 72.8913 15.902 -1027.05 GPRESSAVG: 2224000 419.553 -107.818 70.87 -103.107 582.894 20.9516 83.0147 23.0967 -1028.17 TIMING: 2224000 CPU: 22131, 0.0230727/step Wall: 22131, 0.0230727/step, 32.2697 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2224000 6457.0008 12416.3189 5016.4389 237.4478 -113418.8892 1261.0910 0.6466 0.0000 35197.0190 -52832.9262 308.3744 -88029.9453 -52649.5394 310.6631 -12332.5321 -103.4171 457134.2674 -7.2245 -8.5739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2224000 WRITING COORDINATES TO DCD FILE AT STEP 2224000 WRITING COORDINATES TO RESTART FILE AT STEP 2224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2224000 FINISHED WRITING RESTART VELOCITIES SMD 2224100 -17.893 -5.92319 -16.571 0 0 -101.455 PRESSURE: 2224100 -12095.7 32.4479 310.311 32.4479 -11625.5 -124.016 316.044 -132.667 -13803.2 GPRESSURE: 2224100 423.67 238.98 117.499 39.4666 729.442 -201.177 163.003 128.435 -1460.83 PRESSAVG: 2224100 508.316 18.1774 118.091 18.1774 668.038 29.4002 121.947 24.0876 -1085.68 GPRESSAVG: 2224100 511.747 26.6095 120.373 15.5057 664.62 16.7643 108.754 38.9296 -1094.59 ENERGY: 2224100 6375.3445 12268.8867 5078.7862 248.4572 -113628.0938 1257.4147 0.7987 0.0000 35481.0955 -52917.3104 310.8633 -88398.4059 -52727.2872 310.3547 -12508.1301 -102.5741 455977.7942 30.2251 27.2589 SMD 2224200 -18.2749 -6.01593 -16.611 0 0 -87.8911 PRESSURE: 2224200 -11729.7 -349.721 -38.5606 -349.721 -12230.1 408.255 -26.6692 405.79 -13280.9 GPRESSURE: 2224200 349.165 -184 -161.881 -287.01 396.145 160.63 128.734 250.217 -1366.36 PRESSAVG: 2224200 389.549 -61.867 23.4615 -61.867 623.112 -8.96431 29.6304 -16.1272 -1054.02 GPRESSAVG: 2224200 379.569 -63.419 21.353 -54.4962 630.423 -8.57914 29.0983 -21.9034 -1047.06 ENERGY: 2224200 6328.3174 12419.7846 5011.6887 249.4403 -113615.5022 1357.9207 0.3040 0.0000 35323.9583 -52924.0882 309.4866 -88248.0465 -52738.8375 310.7386 -12413.5759 -207.0170 456481.4267 -13.7879 -12.3553 SMD 2224300 -17.8448 -6.31156 -16.7858 0 0 -27.5295 PRESSURE: 2224300 -11938.5 -176.203 393.456 -176.203 -11829.1 11.0296 395.326 20.4679 -13320.1 GPRESSURE: 2224300 519.337 49.4687 222.51 -238.848 624.94 -115.752 243.524 -67.1725 -1063.02 PRESSAVG: 2224300 499.775 -115.544 27.0498 -115.544 683.395 -64.3167 34.7197 -60.1034 -1097.61 GPRESSAVG: 2224300 501.348 -109.21 25.7723 -125.345 674.849 -58.4104 39.547 -73.9738 -1095.34 ENERGY: 2224300 6386.6953 12239.9193 5010.3667 246.1159 -113656.7375 1420.6774 0.6936 0.0000 35420.7445 -52931.5248 310.3345 -88352.2693 -52742.6763 309.6444 -12362.5669 27.0861 456308.4379 28.5190 26.9530 SMD 2224400 -17.4667 -5.96938 -16.3231 0 0 -188.587 PRESSURE: 2224400 -11749.5 -11.0928 160.264 -11.0928 -11631.3 80.4195 158.476 79.1204 -12960.6 GPRESSURE: 2224400 650.798 87.8152 -98.1727 62.0554 737.273 151.06 -108.855 -136.78 -558.367 PRESSAVG: 2224400 551.101 -21.8215 145.501 -21.8215 607.671 -163.045 143.403 -158.214 -1097.26 GPRESSAVG: 2224400 562.83 -32.0212 152.02 -8.01329 613.956 -156.899 139.518 -141.037 -1103.81 ENERGY: 2224400 6441.2276 12442.0511 5035.3811 254.9719 -113799.4184 1444.7614 0.6565 0.0000 35288.2913 -52892.0774 309.1741 -88180.3688 -52716.3422 310.5924 -12113.8199 276.5681 455759.8283 20.5029 24.3268 SMD 2224500 -17.973 -6.21857 -16.9052 0 -0 13.2822 PRESSURE: 2224500 -11739.3 -145.414 129.087 -145.414 -11919.3 31.0815 124.423 33.7841 -13325 GPRESSURE: 2224500 425.966 -69.5232 95.4691 -87.9269 181.184 -3.03984 46.1422 30.6237 -1446.94 PRESSAVG: 2224500 460.843 -49.6799 159.964 -49.6799 701.202 -36.0256 157.91 -35.0177 -1134.42 GPRESSAVG: 2224500 445.444 -40.2525 159.402 -60.0675 697.365 -44.5712 160.59 -44.4002 -1129.25 ENERGY: 2224500 6448.1124 12281.1782 4990.6056 258.8197 -113533.2132 1309.9006 0.7221 0.0000 35332.2804 -52911.5943 309.5595 -88243.8747 -52726.6022 310.3918 -12327.8468 -279.9304 456264.9940 9.2098 4.5204 SMD 2224600 -18.379 -6.31866 -16.7404 0 0 -44.3159 PRESSURE: 2224600 -11554.1 -71.5867 43.7727 -71.5867 -11248.1 -72.9766 46.8024 -65.2049 -12560.6 GPRESSURE: 2224600 663.695 -98.5636 17.9997 -74.9078 1050.91 -104.52 -126.219 -101.467 -563.272 PRESSAVG: 2224600 407.335 -104.658 122.398 -104.658 643.921 -23.55 136.313 -25.0568 -1059.53 GPRESSAVG: 2224600 407.457 -104.717 126.205 -99.5184 640.745 -17.0147 132.679 -20.6844 -1057.5 ENERGY: 2224600 6417.8953 12321.3593 5044.4768 253.2500 -113483.4649 1302.4391 1.2952 0.0000 35244.3145 -52898.4347 308.7888 -88142.7492 -52721.1698 310.3838 -11787.6102 383.7791 455691.5202 -2.7580 -3.0994 SMD 2224700 -17.9096 -6.35296 -16.5052 0 0 -126.374 PRESSURE: 2224700 -11595.6 180.017 676.173 180.017 -11602.4 -332.075 679.578 -317.692 -12845.6 GPRESSURE: 2224700 804.26 105.794 453.205 29.8422 711.702 -154.157 375.809 -243.768 -951.517 PRESSAVG: 2224700 430.22 1.16292 213.415 1.16292 710.702 -2.80725 211.549 8.96932 -1220.75 GPRESSAVG: 2224700 438.355 -15.8467 210.414 4.26659 716.311 1.78288 211.411 8.82374 -1224.07 ENERGY: 2224700 6416.1891 12264.9076 5013.4979 246.5505 -113549.4063 1378.0554 2.2335 0.0000 35381.6130 -52846.3594 309.9917 -88227.9723 -52662.1486 309.8903 -12014.5278 188.1483 455864.2014 -26.6106 -23.1338 SMD 2224800 -17.8097 -5.88479 -16.6556 0 0 -74.4973 PRESSURE: 2224800 -11431 -143.142 55.451 -143.142 -11577.8 -483.837 60.8762 -473.337 -13072.5 GPRESSURE: 2224800 665.286 3.2977 -90.5514 125.305 617.999 -316.1 -107.52 -265.35 -1143.1 PRESSAVG: 2224800 523.558 -23.7178 170.056 -23.7178 670.042 -77.2217 175.991 -63.5241 -1195.26 GPRESSAVG: 2224800 516.042 -23.3345 173.231 -19.9248 661.653 -76.2267 175.666 -57.8367 -1191.36 ENERGY: 2224800 6394.2092 12323.9214 5009.6081 257.9206 -113646.4829 1408.3581 1.4263 0.0000 35452.5484 -52798.4908 310.6132 -88251.0391 -52604.0414 310.0430 -12027.1118 46.7290 455462.4933 -0.5539 -4.5566 SMD 2224900 -17.6797 -6.02087 -16.9653 0 -0 32.7527 PRESSURE: 2224900 -11815.3 -79.5629 403.262 -79.5629 -11547.2 31.3341 394.829 37.613 -13596.4 GPRESSURE: 2224900 277.213 59.9649 218.433 119.875 450.869 -6.33346 179.797 112.434 -1558.97 PRESSAVG: 2224900 529.681 42.9307 232.773 42.9307 686.852 -19.3727 230.886 -13.2454 -1203.76 GPRESSAVG: 2224900 527.655 51.5125 224.997 36.9145 689.406 -26.5766 233.112 -19.2247 -1210.47 ENERGY: 2224900 6413.4924 12378.4548 4995.2223 247.1568 -113349.7325 1101.5870 0.8515 0.0000 35467.5220 -52745.4457 310.7444 -88212.9677 -52556.7672 310.9662 -12319.6297 -276.9622 456508.0918 4.2569 2.1953 SMD 2225000 -17.985 -5.865 -17.2596 0 -0 134.655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2225000 -12009.3 -122.136 155.796 -122.136 -11686.4 350.961 148.157 355.073 -12881.2 GPRESSURE: 2225000 337.402 14.7589 112.915 39.2288 478.299 133.637 205.043 236.916 -811.79 PRESSAVG: 2225000 625.211 37.8633 188.25 37.8633 598.526 84.6502 178.881 91.5069 -1253.42 GPRESSAVG: 2225000 630.43 29.3064 187.194 37.3462 613.135 77.8272 185.705 83.0971 -1245.77 TIMING: 2225000 CPU: 22153.9, 0.0229704/step Wall: 22153.9, 0.0229704/step, 32.1203 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2225000 6428.0934 12288.4377 4977.3628 242.4720 -113471.3735 1326.5965 0.8827 0.0000 35497.1459 -52710.3824 311.0039 -88207.5283 -52516.8114 310.3701 -12192.2936 1.3037 455820.5180 -9.8934 -0.7358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2225000 WRITING COORDINATES TO DCD FILE AT STEP 2225000 WRITING COORDINATES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART VELOCITIES SMD 2225100 -17.9873 -5.37328 -17.0029 0 -0 45.1274 PRESSURE: 2225100 -11353.4 -118.938 144.632 -118.938 -11095.2 14.8944 139.084 27.8044 -13290.4 GPRESSURE: 2225100 724.674 33.9994 106.63 -7.62324 955.214 -137.865 163.584 -174.864 -1177.41 PRESSAVG: 2225100 621.11 74.8463 89.1069 74.8463 638.398 2.28807 93.8626 5.65069 -1229.69 GPRESSAVG: 2225100 621.142 81.7035 93.7632 67.6521 623.685 -2.697 83.3085 15.4751 -1221.35 ENERGY: 2225100 6419.4660 12300.4181 5003.1221 248.4936 -113284.9043 1307.4413 1.1405 0.0000 35280.3382 -52724.4845 309.1044 -88004.8227 -52537.9484 310.4305 -11913.0203 167.4925 455658.5553 9.9398 7.8249 SMD 2225200 -17.907 -5.43901 -16.1399 0 0 -255.032 PRESSURE: 2225200 -11616.5 -62.9484 -462.339 -62.9484 -11629.1 -35.8765 -460.347 -31.1403 -12761.2 GPRESSURE: 2225200 714.531 -52.7802 -176.73 -161.802 790.328 -205.667 -189.247 -68.0092 -811.005 PRESSAVG: 2225200 630.969 37.9779 34.7864 37.9779 619.624 45.2049 32.545 56.2473 -1351.63 GPRESSAVG: 2225200 636.564 30.7636 41.6766 41.7127 623.608 54.4484 34.9674 52.4331 -1358.53 ENERGY: 2225200 6454.0540 12307.1840 5018.8788 257.0653 -113457.3524 1346.5705 1.4939 0.0000 35281.3997 -52790.7063 309.1137 -88072.1060 -52602.1241 310.0407 -12002.2532 231.2849 455091.7073 -33.6776 -32.7854 SMD 2225300 -18.007 -5.84354 -16.4646 0 0 -142.563 PRESSURE: 2225300 -11619.8 223.93 43.1022 223.93 -11385.1 -14.2807 40.0712 -27.8912 -13188.9 GPRESSURE: 2225300 793.239 211.012 64.4877 38.2566 1082.69 -209.019 184.399 92.0023 -834.139 PRESSAVG: 2225300 533.875 68.9353 155.868 68.9353 716.239 6.88336 157.247 -0.0184018 -1267.39 GPRESSAVG: 2225300 537.729 77.1475 154.263 69.6563 720.584 1.74072 154.927 8.42765 -1269.58 ENERGY: 2225300 6443.7899 12426.8065 5007.7836 239.6075 -113411.8557 1338.7350 1.5520 0.0000 35147.1131 -52806.4681 307.9371 -87953.5812 -52619.6530 310.2556 -12064.6096 347.2631 455286.2767 -5.7592 -3.7552 SMD 2225400 -18.3349 -5.77877 -16.6773 0 0 -69.0131 PRESSURE: 2225400 -12070.4 119.984 -38.9762 119.984 -11817.5 -157.127 -9.47271 -177.205 -13452.2 GPRESSURE: 2225400 441.692 48.318 -19.6324 141.28 586.933 102.311 -113.166 -110.061 -1178.45 PRESSAVG: 2225400 620.294 -9.25786 120.634 -9.25786 654.799 38.6363 124.304 25.5357 -1202.54 GPRESSAVG: 2225400 615.312 -23.7088 112.641 -1.67363 646.823 47.2703 126.038 25.9534 -1203.69 ENERGY: 2225400 6471.7378 12408.2759 5051.4549 248.2317 -113458.9031 1284.3042 2.0906 0.0000 35209.6328 -52783.1753 308.4849 -87992.8081 -52605.9290 310.1155 -12446.7194 -49.9413 455859.4747 24.1842 19.4811 SMD 2225500 -17.5149 -5.56325 -16.6383 0 0 -82.9114 PRESSURE: 2225500 -11956.3 -30.8128 317.003 -30.8128 -12289.7 66.9953 302.927 61.8119 -13637.6 GPRESSURE: 2225500 473.494 84.6137 94.2139 116.948 302.585 171.512 129.482 62.8723 -1310.95 PRESSAVG: 2225500 529.67 34.0177 182.002 34.0177 658.097 10.386 177.708 4.12468 -1128.19 GPRESSAVG: 2225500 524.137 38.4495 177.026 38.9195 658.998 10.5382 182.359 -4.88164 -1136.65 ENERGY: 2225500 6436.3478 12302.4113 5031.5718 250.4419 -113487.9928 1226.2423 1.8018 0.0000 35564.6541 -52674.5219 311.5954 -88239.1760 -52478.7061 310.6723 -12627.8894 -178.2906 456106.3126 19.8576 15.4963 SMD 2225600 -17.3124 -5.26043 -17.0236 0 -0 50.5825 PRESSURE: 2225600 -11817.9 -189.269 462.313 -189.269 -11270.7 -146.442 442.728 -154.282 -12858.4 GPRESSURE: 2225600 579.966 -15.4912 264.262 -26.1586 647.674 59.8126 280.899 17.8001 -1064.57 PRESSAVG: 2225600 578.801 52.7671 177.037 52.7671 635.331 -74.4727 159.992 -78.7641 -1134.03 GPRESSAVG: 2225600 582.284 59.7546 176.866 39.871 637.513 -74.7148 153.025 -77.9185 -1135.88 ENERGY: 2225600 6505.1886 12341.1902 5018.4263 242.3788 -113219.6788 1213.5369 2.4220 0.0000 35191.0318 -52705.5042 308.3219 -87896.5360 -52517.3560 310.1739 -11982.3127 54.3558 456720.8011 26.7015 27.9719 SMD 2225700 -17.8857 -5.29502 -17.0762 0 -0 68.5042 PRESSURE: 2225700 -11485.7 -105.453 701.932 -105.453 -11333.8 -237.023 688.278 -253.439 -13059.5 GPRESSURE: 2225700 669.171 2.72611 405.549 -19.6451 617.913 -84.1621 324.599 -42.873 -1255.75 PRESSAVG: 2225700 542.452 46.3675 171.089 46.3675 542.018 9.15451 155.793 -4.09679 -1253.47 GPRESSAVG: 2225700 540.986 50.2091 170.635 43.9333 538.509 9.26911 163.734 -1.38487 -1245.96 ENERGY: 2225700 6361.7256 12383.0170 5036.4645 237.8484 -113471.7052 1337.0516 3.3463 0.0000 35416.5579 -52695.6938 310.2979 -88112.2518 -52503.9929 310.0858 -11959.6562 10.4462 455318.5277 -56.3332 -55.4871 SMD 2225800 -17.9509 -5.44 -17.0094 0 -0 44.9622 PRESSURE: 2225800 -12085.4 49.8802 154.557 49.8802 -11627.1 106.663 144.758 95.3827 -13422.3 GPRESSURE: 2225800 225.072 -269.496 66.4283 -50.7899 344.297 175.512 82.7327 178.472 -1457.89 PRESSAVG: 2225800 666.177 -18.7449 40.3741 -18.7449 636.532 -46.2499 40.0757 -66.1469 -1209.09 GPRESSAVG: 2225800 664.076 -25.2653 51.7706 -14.6547 639.479 -40.9095 39.5789 -70.8054 -1203.71 ENERGY: 2225800 6469.3410 12388.0699 4996.2477 227.2682 -113218.6754 960.2733 1.7121 0.0000 35404.3401 -52771.4233 310.1908 -88175.7634 -52583.8612 310.1297 -12378.2802 -296.1725 455601.7942 31.2073 33.2803 SMD 2225900 -17.8429 -5.81245 -16.5704 0 0 -107.906 PRESSURE: 2225900 -12031.2 383.431 139.382 383.431 -11692.2 28.9209 131.289 28.0702 -13408.8 GPRESSURE: 2225900 356.593 242.198 -24.9729 209.044 361.709 52.4613 177.321 -266.319 -1353.84 PRESSAVG: 2225900 489.082 11.8679 60.415 11.8679 714.05 -12.9905 49.0389 -18.0208 -1266.09 GPRESSAVG: 2225900 505.436 23.9295 61.9003 14.5114 713.676 -20.6049 47.0486 -24.2641 -1268.34 ENERGY: 2225900 6410.5065 12392.6324 4920.4402 242.8004 -113354.2777 1146.3658 1.5232 0.0000 35436.0164 -52803.9927 310.4683 -88240.0091 -52616.8556 310.9504 -12377.4162 -211.8459 455732.9575 -20.9851 -16.4096 SMD 2226000 -17.7931 -5.61093 -16.3254 0 0 -193.376 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2226000 -11730.2 -151.797 401.424 -151.797 -11574.7 -119.175 401.716 -116.701 -13117.6 GPRESSURE: 2226000 795.073 -153.496 385.162 85.4781 580.833 18.3271 276.075 -192.752 -1014.28 PRESSAVG: 2226000 528.135 60.765 187.12 60.765 693.163 -162.139 182.837 -158.607 -1212.7 GPRESSAVG: 2226000 521.525 52.4904 177.166 58.2168 694.64 -166.418 175.709 -151.377 -1215.43 TIMING: 2226000 CPU: 22176.9, 0.0230237/step Wall: 22176.9, 0.0230237/step, 32.1884 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2226000 6463.5650 12357.0518 4963.1211 241.0191 -113625.8303 1306.3864 2.8063 0.0000 35450.4273 -52841.4533 310.5946 -88291.8807 -52654.8199 310.1940 -12140.8162 120.5406 454876.6430 2.8660 0.2466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2226000 WRITING COORDINATES TO DCD FILE AT STEP 2226000 WRITING COORDINATES TO RESTART FILE AT STEP 2226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2226000 FINISHED WRITING RESTART VELOCITIES SMD 2226100 -17.6666 -5.35447 -16.2892 0 0 -206.296 PRESSURE: 2226100 -12242.4 197.364 238.791 197.364 -11643.2 -144.544 242.958 -143.642 -13505.3 GPRESSURE: 2226100 407.377 116.196 108.788 -24.0017 616.409 47.5992 220.665 -90.236 -1270.57 PRESSAVG: 2226100 584.691 -28.9996 154.762 -28.9996 738.741 -85.7074 156.985 -85.7535 -1268.92 GPRESSAVG: 2226100 583.5 -27.4453 156.301 -26.0528 740.204 -83.3245 161.428 -71.5854 -1266.81 ENERGY: 2226100 6416.6577 12383.3085 4980.5460 251.1739 -113412.5190 1221.2468 1.5064 0.0000 35319.6935 -52838.3862 309.4492 -88158.0798 -52651.8427 310.2505 -12463.6551 -82.2626 455280.8619 18.1702 18.9653 SMD 2226200 -17.9694 -5.43399 -16.56 0 0 -112.551 PRESSURE: 2226200 -12082.9 139.129 -82.3266 139.129 -11184.3 -6.54853 -65.6905 -7.39219 -13751.4 GPRESSURE: 2226200 386.829 90.3083 -242.827 151.452 755.666 11.1237 -77.2848 -103.115 -1386.76 PRESSAVG: 2226200 484.207 -6.57443 72.6418 -6.57443 637.349 -163.911 79.7375 -163.421 -1145.04 GPRESSAVG: 2226200 480.353 -11.8712 77.0188 -18.8147 639.347 -157.309 97.0626 -168.616 -1143.62 ENERGY: 2226200 6422.4710 12486.8442 5015.9466 245.7970 -113249.6232 980.8208 1.9190 0.0000 35180.5521 -52915.2725 308.2301 -88095.8246 -52729.9920 310.3509 -12339.5752 -81.4200 456318.9351 -7.8291 -7.9724 SMD 2226300 -17.7714 -6.0426 -16.6066 0 0 -96.7165 PRESSURE: 2226300 -11795 -27.4215 428.548 -27.4215 -11889.7 -345.724 432.124 -349.58 -13583.7 GPRESSURE: 2226300 521.543 293.2 161.035 117.476 399.981 -198.39 189.241 -315.616 -1335.87 PRESSAVG: 2226300 583.36 -0.796776 99.2999 -0.796776 702.085 -24.0756 105.599 -22.3646 -1206.37 GPRESSAVG: 2226300 575.465 2.52418 87.1578 11.1021 695.412 -21.661 86.3966 -31.5196 -1204.96 ENERGY: 2226300 6387.2968 12297.8043 4949.7448 250.2270 -113482.5429 1200.0190 1.7368 0.0000 35397.0594 -52998.6548 310.1270 -88395.7142 -52808.0091 310.0223 -12422.8209 -138.1163 455844.7177 26.3595 21.9721 SMD 2226400 -17.8941 -6.10593 -16.5253 0 0 -125.299 PRESSURE: 2226400 -11860 109.14 54.4366 109.14 -12089.8 -167.372 56.6857 -170.507 -13737.8 GPRESSURE: 2226400 381.443 259.218 -15.1729 89.9313 -57.8073 -120.24 8.52584 -220.038 -1831.32 PRESSAVG: 2226400 615.002 20.4305 40.5604 20.4305 526.382 -164.917 42.1618 -171.869 -1228.15 GPRESSAVG: 2226400 616.5 23.3693 42.0233 21.1992 532.525 -169.997 45.2633 -175.427 -1230.85 ENERGY: 2226400 6396.0409 12278.4941 4953.9132 243.2690 -113613.3392 1088.5039 1.1074 0.0000 35579.3381 -53072.6726 311.7240 -88652.0107 -52877.4301 309.4091 -12562.5568 -502.5605 456459.7898 -28.9232 -27.2761 SMD 2226500 -17.8707 -5.80814 -16.9594 0 -0 25.1504 PRESSURE: 2226500 -11202.4 -120.079 76.1774 -120.079 -10911 23.2253 75.6114 27.3578 -13053.2 GPRESSURE: 2226500 845.424 -149.467 -93.2231 -232.084 1110.09 -93.3766 -178.541 161.409 -1110.49 PRESSAVG: 2226500 610.104 -19.7453 16.9822 -19.7453 669.864 -42.6297 15.8001 -44.2421 -1235.48 GPRESSAVG: 2226500 620.602 -16.402 22.6085 -18.5729 661.227 -43.4669 25.9495 -42.5679 -1231.2 ENERGY: 2226500 6415.8560 12230.0001 4939.4708 241.5863 -113562.9671 1356.9161 0.9763 0.0000 35313.1597 -53065.0019 309.3919 -88378.1616 -52874.0809 309.9047 -11722.2130 281.6743 454256.6857 14.8289 16.8769 SMD 2226600 -17.7126 -5.50195 -16.988 0 -0 34.7252 PRESSURE: 2226600 -11284.8 -243.838 96.5028 -243.838 -11413.4 -97.6703 99.0701 -92.9916 -13247.6 GPRESSURE: 2226600 954.092 -202.454 121.628 -201.581 907.133 -327.489 130.867 9.75227 -1173.37 PRESSAVG: 2226600 512.58 4.60233 43.19 4.60233 628.057 4.73598 44.0289 8.89498 -1195.64 GPRESSAVG: 2226600 512.676 -3.02125 45.9155 7.23259 633.244 -0.199498 27.8329 17.4062 -1199.44 ENERGY: 2226600 6386.1036 12220.5817 5003.7754 234.9083 -113417.2127 1156.6631 1.6671 0.0000 35366.6550 -53046.8586 309.8606 -88413.5136 -52859.4570 309.4562 -11981.9528 229.2837 454301.0109 -18.3339 -17.8389 SMD 2226700 -17.5727 -5.28907 -16.6437 0 0 -85.2104 PRESSURE: 2226700 -11795 -443.951 -373.293 -443.951 -11837.8 -113.912 -366.684 -109.318 -13568.6 GPRESSURE: 2226700 398.082 -502.364 -252.502 -282.161 466.266 -111.021 -312.638 -80.2515 -1110.71 PRESSAVG: 2226700 565.178 5.03915 66.9557 5.03915 683.386 -24.8841 72.0781 -23.4823 -1160.47 GPRESSAVG: 2226700 557.385 7.65611 64.7861 -2.27114 685.336 -20.9057 67.5729 -36.5287 -1154.02 ENERGY: 2226700 6420.3319 12235.6239 4968.5735 235.9274 -113585.4470 1159.0690 1.0808 0.0000 35538.6443 -53026.1962 311.3675 -88564.8405 -52835.2740 310.4146 -12400.4538 -82.1203 453784.0005 29.3640 29.5687 SMD 2226800 -17.2394 -5.24095 -16.6274 0 0 -91.2386 PRESSURE: 2226800 -11653.5 -270.358 32.1809 -270.358 -11799.2 106.843 42.8391 112.831 -13529.6 GPRESSURE: 2226800 421.407 -230.327 2.0357 -267.373 162.729 139.355 -249.361 220.45 -1303.26 PRESSAVG: 2226800 510.735 -101.121 -87.4918 -101.121 787.699 -14.4408 -80.6783 -9.05743 -1292.37 GPRESSAVG: 2226800 515.559 -97.7841 -90.5092 -108.171 784.414 -16.1045 -76.6752 13.1666 -1292.09 ENERGY: 2226800 6472.5156 12169.7851 5008.6363 247.8148 -113212.5181 1025.5536 1.2523 0.0000 35163.7684 -53123.1921 308.0831 -88286.9605 -52935.3970 309.9602 -12327.4239 -239.7072 454902.4541 2.0215 2.6292 SMD 2226900 -17.0207 -5.33308 -16.6288 0 0 -91.0729 PRESSURE: 2226900 -11824.8 -86.7106 383.348 -86.7106 -11776.1 -265.95 391.837 -259.28 -13806.4 GPRESSURE: 2226900 512.522 -49.7143 23.0238 -168.667 828.286 -301.216 264.89 -362.242 -1358.68 PRESSAVG: 2226900 499.231 -35.3289 33.4659 -35.3289 714.015 -50.0953 43.715 -44.8019 -1153.26 GPRESSAVG: 2226900 504.431 -37.7495 40.9445 -29.2013 714.972 -43.2102 46.6321 -55.0415 -1154.85 ENERGY: 2226900 6423.8980 12197.9082 4925.4677 255.7139 -113652.7428 1369.0266 0.6909 0.0000 35340.2068 -53139.8308 309.6289 -88480.0376 -52951.5018 309.3439 -12469.1045 -5.9562 454163.9579 19.9939 21.5190 SMD 2227000 -17.3716 -5.29732 -16.4385 0 0 -157.556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2227000 -11834.9 243.185 51.5681 243.185 -11910.7 161.357 54.2566 159.508 -13066.5 GPRESSURE: 2227000 631.455 243.956 -175.456 191.662 690.495 123.177 -96.6519 -137.752 -707.068 PRESSAVG: 2227000 507.001 -6.1583 118.742 -6.1583 636.23 -97.9204 125.575 -94.0084 -1205.97 GPRESSAVG: 2227000 509.197 -0.0439318 120.546 -6.21744 632.166 -106.837 124.45 -84.3554 -1208.61 TIMING: 2227000 CPU: 22199.9, 0.0229421/step Wall: 22199.9, 0.0229421/step, 32.0679 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2227000 6333.5671 12293.8824 4919.6248 233.5276 -113444.0843 1276.8149 0.9605 0.0000 35223.7223 -53161.9847 308.6083 -88385.7071 -52972.5681 309.7034 -12270.7229 204.9608 452887.1196 -20.9147 -22.4147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2227000 WRITING COORDINATES TO DCD FILE AT STEP 2227000 WRITING COORDINATES TO RESTART FILE AT STEP 2227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2227000 FINISHED WRITING RESTART VELOCITIES SMD 2227100 -17.4934 -5.68813 -16.649 0 0 -84.7563 PRESSURE: 2227100 -11709.6 83.8408 353.714 83.8408 -11494.1 20.417 364.478 26.5671 -13107.5 GPRESSURE: 2227100 635.372 57.4665 224.521 147.645 765.615 58.3405 190.42 38.6382 -971.266 PRESSAVG: 2227100 456.786 82.6277 134.169 82.6277 694.207 -81.2595 140.321 -80.5417 -1176.15 GPRESSAVG: 2227100 450.163 79.0849 132.014 95.0831 693.643 -79.2389 142.299 -90.7998 -1179.81 ENERGY: 2227100 6466.5451 12130.2281 5004.4430 250.2537 -113252.8833 1061.4217 1.8036 0.0000 35202.5010 -53135.6872 308.4224 -88338.1882 -52952.4905 309.2748 -12103.7484 143.2401 453630.0791 -8.3845 -12.0015 SMD 2227200 -17.8006 -6.25447 -16.9021 0 -0 2.82216 PRESSURE: 2227200 -11738.3 87.8766 169.07 87.8766 -10995.6 -45.1457 184.363 -46.8035 -13120.9 GPRESSURE: 2227200 523.669 101.542 91.2347 61.0924 994.535 27.0714 114.524 -169.046 -1142.28 PRESSAVG: 2227200 376.204 50.7421 104.731 50.7421 867.104 -76.1059 119.399 -72.8984 -1172.28 GPRESSAVG: 2227200 372.717 50.5918 109.683 45.2639 858.249 -66.0626 122.454 -73.4201 -1161.3 ENERGY: 2227200 6320.0329 12364.5767 5017.8215 252.5437 -113373.9413 1075.2269 2.7083 0.0000 35274.3724 -53066.6589 309.0521 -88341.0313 -52879.8837 309.0075 -11951.5980 125.3071 453944.1899 23.6763 23.2225 LDB: ============= START OF LOAD BALANCING ============== 22212.1 LDB: ============== END OF LOAD BALANCING =============== 22212.1 SMD 2227300 -17.987 -5.85279 -16.5675 0 0 -113.77 PRESSURE: 2227300 -11762.6 190.748 224.298 190.748 -11264.2 -112.639 234.758 -115.193 -13812.7 GPRESSURE: 2227300 621.898 110.074 221.387 188.63 958.573 -110.941 188.267 -81.1496 -1523.93 PRESSAVG: 2227300 448.713 27.5122 121.245 27.5122 798.891 -160.169 135.396 -161.271 -1281.54 GPRESSAVG: 2227300 452.833 22.2766 115.554 15.4476 803.603 -158.321 136.239 -163.915 -1284.25 ENERGY: 2227300 6425.0275 12310.5907 5037.8641 257.2229 -113707.2135 1378.4975 1.4719 0.0000 35196.3477 -53100.1912 308.3685 -88296.5389 -52910.8461 309.0747 -12279.8176 18.8472 453670.4841 -11.3107 -9.2705 LDB: ============= START OF LOAD BALANCING ============== 22214.4 LDB: TIME 22214.4 LOAD: AVG 1.51042 MAX 1.55917 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22693 LDB: TIME 22214.4 LOAD: AVG 1.51042 MAX 1.55917 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22693 LDB: ============== END OF LOAD BALANCING =============== 22214.4 SMD 2227400 -17.6818 -5.48933 -16.896 0 -0 0.00815685 PRESSURE: 2227400 -11250.6 -164.422 -300.727 -164.422 -11217.8 -441.72 -281.389 -439.14 -13129.3 GPRESSURE: 2227400 807.289 -132.234 -5.97031 -240.697 595.283 -251.37 -34.7112 -203.245 -958.061 PRESSAVG: 2227400 464.864 -27.315 31.5749 -27.315 751.215 -105.79 50.4824 -108.337 -1159.99 GPRESSAVG: 2227400 464.697 -27.2163 34.8279 -21.4732 748.483 -102.658 47.3479 -101.877 -1161.95 ENERGY: 2227400 6424.2336 12409.2006 4990.8201 239.1716 -113366.5869 1171.0823 2.7095 0.0000 35003.1431 -53126.2260 306.6758 -88129.3691 -52944.4378 308.5635 -11865.8992 148.1704 454896.6091 18.6971 17.0768 SMD 2227500 -17.6564 -5.02326 -17.0623 0 -0 57.4365 PRESSURE: 2227500 -11628.6 121.004 -22.2124 121.004 -10907.6 -94.6188 -3.55058 -97.709 -12921 GPRESSURE: 2227500 548.516 249.337 173.033 63.5939 1062.87 118.399 70.4686 20.379 -843.61 PRESSAVG: 2227500 499.253 -9.49186 76.0418 -9.49186 621.377 4.22182 95.148 4.82488 -1206.29 GPRESSAVG: 2227500 500.871 -8.10873 87.2619 -4.39816 634.977 3.86875 91.9594 -0.448553 -1206.6 ENERGY: 2227500 6362.6526 12263.6563 4965.8038 261.2742 -113573.9866 1324.0482 2.5135 0.0000 35212.8070 -53181.2310 308.5127 -88394.0380 -52998.4130 308.6457 -11819.0651 255.9251 454859.4909 -28.5535 -23.5844 SMD 2227600 -17.7612 -5.17222 -16.2978 0 0 -208.509 PRESSURE: 2227600 -12274.2 -183.718 3.10301 -183.718 -11368.6 -415.944 29.6449 -425.373 -13901 GPRESSURE: 2227600 314.135 29.8169 124.924 -72.148 642.258 -134.993 196.018 -155.393 -1569.91 PRESSAVG: 2227600 511.561 8.26421 118.318 8.26421 699.59 -89.8208 144.541 -96.425 -1177.72 GPRESSAVG: 2227600 515.199 8.49497 99.3259 8.38774 696.743 -99.7825 151.444 -84.8553 -1179.2 ENERGY: 2227600 6343.9965 12121.0210 4991.8318 221.9443 -113326.8054 1077.4979 1.6083 0.0000 35314.4742 -53254.4314 309.4035 -88568.9056 -53065.6483 309.0438 -12514.5825 -204.5061 455076.4427 11.1440 10.9129 SMD 2227700 -17.7641 -5.35754 -16.2323 0 0 -231.597 PRESSURE: 2227700 -11950 -110.763 34.1856 -110.763 -11153.3 -433.107 52.7754 -439.606 -13481.2 GPRESSURE: 2227700 507.447 -29.3355 13.2346 -49.0844 714.186 -221.084 8.90015 -360.088 -1264.73 PRESSAVG: 2227700 511.094 77.4931 121.208 77.4931 737.106 -36.2164 144.091 -44.19 -1250.31 GPRESSAVG: 2227700 506.525 69.0203 120.263 74.6637 735.627 -35.8174 129.922 -52.5865 -1243.81 ENERGY: 2227700 6413.4179 12132.3805 5058.2658 238.6403 -113293.3465 1194.9284 1.1225 0.0000 35046.1047 -53208.4865 307.0522 -88254.5911 -53019.7475 308.1490 -12194.8609 -14.3652 454865.1368 -0.7040 -0.5522 SMD 2227800 -17.4575 -5.82763 -16.6132 0 0 -99.6303 PRESSURE: 2227800 -12276.4 -198.107 175.269 -198.107 -11427.3 -19.1319 192.556 -16.6641 -12988.1 GPRESSURE: 2227800 151.592 13.1476 141.847 -2.69018 564.434 15.2359 220.625 -25.1849 -1307.92 PRESSAVG: 2227800 577.3 -2.14593 -77.1947 -2.14593 760.688 -168.23 -60.3609 -167.263 -1247.23 GPRESSAVG: 2227800 578.065 14.5934 -75.632 -4.28179 762.365 -175.707 -48.6122 -160.593 -1248.08 ENERGY: 2227800 6436.1056 12239.9524 4937.3591 242.8722 -113592.4216 1266.9398 1.2980 0.0000 35236.7042 -53231.1904 308.7221 -88467.8945 -53047.7519 308.7126 -12230.5917 -197.2964 455778.1957 30.2526 30.7839 SMD 2227900 -17.7483 -5.83459 -17.0608 0 -0 55.5171 PRESSURE: 2227900 -11835.8 -44.3583 -27.0509 -44.3583 -11458.3 -231.475 -15.0039 -230.338 -13158.4 GPRESSURE: 2227900 421.293 322.694 -143.465 86.3626 714.991 -122.378 21.4133 47.1188 -1132.49 PRESSAVG: 2227900 469.941 -61.453 43.9517 -61.453 666.582 -12.8469 59.4968 -6.40116 -1180.77 GPRESSAVG: 2227900 476.602 -71.1983 51.7075 -43.6416 668.163 -7.46529 50.4461 -16.2993 -1190.49 ENERGY: 2227900 6472.4666 12270.9166 5028.3873 247.2985 -113511.3177 1072.2614 1.2424 0.0000 35138.2991 -53280.4458 307.8599 -88418.7449 -53102.1928 309.8937 -12150.8492 1.2653 455950.3990 -14.7478 -15.2405 SMD 2228000 -17.8721 -5.58564 -17.0352 0 -0 46.2876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2228000 -11493.5 -177.943 -86.2235 -177.943 -11150.1 -56.7545 -68.1098 -65.9472 -13907.9 GPRESSURE: 2228000 630.807 36.0197 -144.541 -190.413 747.954 74.0962 -119.307 -29.4637 -1565.54 PRESSAVG: 2228000 521.826 65.6038 104.624 65.6038 601.085 -13.3739 119.1 -18.7694 -1136.27 GPRESSAVG: 2228000 506.778 67.3652 96.8841 54.617 600.155 -19.527 123.785 -11.0997 -1130.21 TIMING: 2228000 CPU: 22222.7, 0.0228502/step Wall: 22222.7, 0.0228502/step, 31.9332 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2228000 6386.1131 12267.6923 5054.9915 233.3072 -113456.8095 1206.3138 2.1354 0.0000 35054.5879 -53251.6683 307.1265 -88306.2563 -53066.8045 307.8864 -12183.8270 -62.2612 455633.6486 -4.4542 -7.7584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2228000 WRITING COORDINATES TO DCD FILE AT STEP 2228000 WRITING COORDINATES TO RESTART FILE AT STEP 2228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2228000 FINISHED WRITING RESTART VELOCITIES SMD 2228100 -17.7681 -5.46748 -16.7816 0 0 -42.1828 PRESSURE: 2228100 -11388 -390.469 106.051 -390.469 -11459.3 -47.321 125.271 -52.0805 -13420 GPRESSURE: 2228100 800.069 -323.952 133.783 -307.994 591.053 -71.0609 -0.111834 20.6189 -1112.02 PRESSAVG: 2228100 469.471 -45.1056 148.945 -45.1056 705.579 16.1255 171.658 6.72647 -1198.17 GPRESSAVG: 2228100 478.322 -39.8864 142.905 -53.5556 699.534 20.5385 174.71 4.15725 -1205.55 ENERGY: 2228100 6464.2290 12142.9611 4973.3313 241.3749 -113796.1968 1490.7140 1.7740 0.0000 35212.9869 -53268.8257 308.5143 -88481.8126 -53087.1811 308.6610 -12089.1373 93.0336 455363.1879 -7.7064 -9.2315 SMD 2228200 -17.3947 -5.33944 -17.2006 0 -0 103.022 PRESSURE: 2228200 -11766.2 -75.6927 211.566 -75.6927 -11902.9 -77.6575 227.617 -80.0403 -13052.6 GPRESSURE: 2228200 855.326 107.809 218.777 174.467 629.453 -256.346 160.089 -210.936 -893.167 PRESSAVG: 2228200 598.512 34.4135 62.9662 34.4135 611.248 2.90563 81.0921 -0.485335 -1191.7 GPRESSAVG: 2228200 604.255 30.7694 79.7527 39.8586 621.311 5.10853 81.7529 -6.63499 -1189.04 ENERGY: 2228200 6379.2465 12114.2993 4959.3862 257.3695 -113896.4836 1574.2920 1.5904 0.0000 35274.0729 -53336.2268 309.0495 -88610.2997 -53152.5094 309.1148 -12240.5733 197.2039 454561.2777 6.0189 12.1752 SMD 2228300 -17.1539 -5.48512 -17.3105 0 -0 140.864 PRESSURE: 2228300 -11937.6 39.2976 61.8949 39.2976 -11830.2 -456.788 69.278 -453.008 -12564.2 GPRESSURE: 2228300 602.857 214.584 157.622 253.514 561.924 -212.947 84.027 -367.219 -678.712 PRESSAVG: 2228300 558.025 145.319 52.7739 145.319 545.472 -44.783 62.8626 -42.3429 -1156.77 GPRESSAVG: 2228300 559.99 143.27 47.393 141.006 541.085 -42.9811 61.8321 -38.7193 -1151.97 ENERGY: 2228300 6419.0753 12249.2170 5047.4516 267.0527 -113562.7750 1277.1235 0.7587 0.0000 34981.3478 -53320.7485 306.4848 -88302.0963 -53140.8513 308.3216 -12110.6621 162.0233 455244.6952 -17.7568 -16.9656 SMD 2228400 -17.1435 -5.68748 -16.8704 0 0 -12.3836 PRESSURE: 2228400 -12133.5 -105.775 423.985 -105.775 -12690.1 -103.726 432.699 -106.467 -13579.6 GPRESSURE: 2228400 140.252 -139.589 385.131 -62.8554 -100.884 -37.185 180.333 -66.519 -1616.39 PRESSAVG: 2228400 608.866 123.047 52.467 123.047 500.901 -45.1603 59.8872 -44.8034 -1114.51 GPRESSAVG: 2228400 594.507 116.552 52.1233 137.036 504.912 -59.7981 56.4107 -35.579 -1117.66 ENERGY: 2228400 6502.2385 12222.2231 4984.9968 252.4337 -113312.2153 983.3977 0.9998 0.0000 35081.2365 -53284.6892 307.3600 -88365.9258 -53098.9468 308.1974 -12801.0748 -525.6732 455633.0550 -1.5802 -6.0804 SMD 2228500 -17.3908 -5.97873 -16.7969 0 0 -38.2501 PRESSURE: 2228500 -11727.1 29.3066 209.276 29.3066 -11745.7 172.593 220.272 173.937 -13110.9 GPRESSURE: 2228500 851.925 78.6297 352.868 -10.926 751.143 107.937 270.535 221.947 -965.261 PRESSAVG: 2228500 539.663 -37.2164 62.8424 -37.2164 492.344 -150.198 72.2254 -151.005 -1066.58 GPRESSAVG: 2228500 544.804 -23.763 71.8581 -45.123 493.818 -136.731 70.477 -155.865 -1069.4 ENERGY: 2228500 6385.5373 12151.0809 5018.8402 270.0254 -113659.1099 1371.3918 1.0314 0.0000 35196.6872 -53264.5157 308.3715 -88461.2029 -53080.4939 308.3752 -12194.5672 212.6022 453955.9236 -11.5243 -10.2594 SMD 2228600 -17.8599 -6.06972 -16.7296 0 0 -61.9776 PRESSURE: 2228600 -11828.8 -139.499 241.823 -139.499 -11156.1 25.8513 246.069 19.8746 -12685.9 GPRESSURE: 2228600 768.516 -55.7233 303.938 7.9136 1020.88 -83.3513 266.677 -58.0025 -650.064 PRESSAVG: 2228600 584.978 49.0616 57.9766 49.0616 527.22 -36.2705 65.8695 -40.7744 -1105.86 GPRESSAVG: 2228600 579.862 48.934 56.4111 44.5665 526.534 -36.8128 66.6763 -47.1261 -1107.45 ENERGY: 2228600 6317.9120 12256.6426 5041.3939 250.3217 -113570.0126 1333.6020 0.5427 0.0000 35068.0949 -53301.5029 307.2448 -88369.5978 -53107.4198 308.3784 -11890.2719 379.7786 453473.7434 2.1113 -0.3508 SMD 2228700 -17.7236 -5.59851 -16.8052 0 0 -36.0554 PRESSURE: 2228700 -12079.3 54.9179 -1.38738 54.9179 -11857.4 -114.414 6.79518 -105.923 -13155.8 GPRESSURE: 2228700 381.151 -57.3084 -20.6939 -236.609 369.702 -250.192 102.727 -69.1389 -1269.76 PRESSAVG: 2228700 532.207 28.9341 40.2559 28.9341 456.639 -136.486 47.0622 -133.426 -986.89 GPRESSAVG: 2228700 529.938 23.1906 34.2281 28.3592 449.894 -137.329 48.3601 -128.334 -989.021 ENERGY: 2228700 6478.9383 12217.9463 5070.3795 243.4719 -113325.2834 1056.8849 1.3152 0.0000 34960.7912 -53295.5561 306.3047 -88256.3473 -53114.2372 308.0276 -12364.1782 -172.9699 454493.9729 0.6519 -3.0630 SMD 2228800 -17.6132 -5.58635 -16.8344 0 0 -26.2725 PRESSURE: 2228800 -11316.1 90.2321 38.1569 90.2321 -12014.9 -264.115 49.4 -259.856 -13360 GPRESSURE: 2228800 1075.53 29.6506 -202.097 -11.7859 580.478 -168.818 151.525 -166.143 -1239.38 PRESSAVG: 2228800 550.863 106.479 62.7815 106.479 543.017 -152.937 72.0107 -145.823 -1167.46 GPRESSAVG: 2228800 565.694 109.607 57.348 102.416 549.075 -149.972 71.3156 -140.302 -1167.49 ENERGY: 2228800 6473.4846 12223.3060 5027.5798 252.2801 -113483.7924 1084.6455 2.6026 0.0000 35171.6440 -53248.2498 308.1521 -88419.8938 -53064.7675 308.5438 -12230.3408 138.8744 454167.9463 -24.5262 -17.5741 SMD 2228900 -17.4466 -5.70047 -16.5959 0 0 -109.451 PRESSURE: 2228900 -11714.1 -184.522 186.974 -184.522 -11677.5 -451.512 197.71 -459.852 -12471.5 GPRESSURE: 2228900 696.461 -54.2183 229.627 -142.711 916.179 -252.178 346.312 -364.704 -611.77 PRESSAVG: 2228900 673.902 29.3966 83.7233 29.3966 498.385 -113.197 95.8548 -115.641 -1113.79 GPRESSAVG: 2228900 670.814 29.4579 88.5631 41.3814 497.621 -109.92 96.7232 -117.975 -1117.91 ENERGY: 2228900 6398.0769 12230.5998 5023.7811 240.4234 -113669.0150 1325.6918 2.4576 0.0000 35232.7212 -53215.2631 308.6872 -88447.9843 -53028.6503 309.1004 -11954.3784 333.6230 454411.3701 19.5009 16.8403 SMD 2229000 -17.709 -5.79194 -16.9168 0 -0 1.67945 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2229000 -12503.3 -8.19738 93.2165 -8.19738 -12039.4 -244.524 98.8469 -252.652 -13309.4 GPRESSURE: 2229000 96.786 55.7564 133.334 22.2717 305.451 -121.578 209.724 -144.206 -1419.29 PRESSAVG: 2229000 490.878 88.8073 40.7419 88.8073 623.082 -164.609 48.4477 -172.72 -1176.66 GPRESSAVG: 2229000 494.519 95.76 32.8099 76.1842 618.066 -168.126 59.6108 -177.51 -1174.56 TIMING: 2229000 CPU: 22245.6, 0.0228746/step Wall: 22245.6, 0.0228746/step, 31.9608 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2229000 6438.5470 12220.5932 4999.2246 244.3955 -113614.7687 1165.7615 1.8308 0.0000 35325.2472 -53219.1689 309.4978 -88544.4161 -53032.2655 309.8263 -12617.3735 -339.0187 454736.2772 -20.8985 -20.6595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2229000 WRITING COORDINATES TO DCD FILE AT STEP 2229000 WRITING COORDINATES TO RESTART FILE AT STEP 2229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2229000 FINISHED WRITING RESTART VELOCITIES SMD 2229100 -17.7633 -5.75497 -16.8257 0 0 -30.3251 PRESSURE: 2229100 -11614.8 123.399 464.764 123.399 -11712.5 -181.082 471.806 -186.069 -12985.1 GPRESSURE: 2229100 780.46 160.243 269.104 37.7702 719.597 -64.6142 519.369 -232.941 -925.061 PRESSAVG: 2229100 590.456 105.269 155.82 105.269 575.816 -77.8508 162.61 -87.4948 -1043.88 GPRESSAVG: 2229100 584.202 96.0837 156.874 109.477 576.308 -85.1922 154.763 -84.5049 -1033.84 ENERGY: 2229100 6471.6232 12240.4210 5062.9875 259.5563 -113666.7544 1193.6581 1.4814 0.0000 35206.7343 -53230.2927 308.4595 -88437.0270 -53043.2782 309.0023 -12104.1376 191.6653 453737.1053 40.7984 42.2221 SMD 2229200 -17.6489 -5.43777 -16.8826 0 0 -10.9023 PRESSURE: 2229200 -12199.2 296.717 453.152 296.717 -11854.4 -140.014 463.333 -148.031 -13192.4 GPRESSURE: 2229200 385.552 338.215 316.808 323.809 701.496 -144.469 188.559 -12.6945 -1206.03 PRESSAVG: 2229200 608.705 64.1937 156.79 64.1937 578.336 -71.8946 173.075 -84.9609 -1167.73 GPRESSAVG: 2229200 605.737 63.9127 164.381 67.3294 583.604 -68.2571 169.724 -86.8475 -1173.6 ENERGY: 2229200 6471.9704 12139.1521 5067.8653 240.0959 -113594.0119 1199.5958 1.9303 0.0000 35197.0447 -53276.3574 308.3746 -88473.4021 -53091.0473 309.5135 -12415.2889 -39.6596 453392.7226 6.4353 5.2472 SMD 2229300 -17.142 -5.33308 -16.6659 0 0 -86.5319 PRESSURE: 2229300 -11870.3 188.149 36.3733 188.149 -11435.1 83.0243 45.9445 84.7741 -13355.7 GPRESSURE: 2229300 493.433 164.307 96.6239 -39.0758 739.019 -96.7887 32.7006 -41.3955 -1029.34 PRESSAVG: 2229300 529.105 127.341 169.08 127.341 623.227 -90.2875 178.405 -92.9399 -1122.49 GPRESSAVG: 2229300 527.125 121.96 171.147 119.385 613.328 -89.913 181.408 -89.9847 -1129.48 ENERGY: 2229300 6426.2293 12163.9210 5015.0373 249.2555 -113461.8874 1083.4090 1.0018 0.0000 35194.7322 -53328.3013 308.3544 -88523.0335 -53140.5441 308.5705 -12220.3775 67.7037 453013.6303 9.9459 3.6593 SMD 2229400 -17.2674 -4.93213 -16.5628 0 0 -122.685 PRESSURE: 2229400 -11389.3 258.506 334.091 258.506 -12115.2 170.076 345.577 172.704 -13482.1 GPRESSURE: 2229400 1042.09 186.061 231.901 153.807 454.137 116.285 160.943 170.769 -978.092 PRESSAVG: 2229400 531.399 19.0467 46.1585 19.0467 571.966 27.9072 57.4972 31.0649 -1011.29 GPRESSAVG: 2229400 536.593 22.0602 49.1274 24.3364 578.321 31.8803 49.5088 25.5637 -1001.89 ENERGY: 2229400 6512.8750 12055.7810 5013.5619 242.3524 -113623.3376 1237.7820 1.6359 0.0000 35238.4702 -53320.8793 308.7376 -88559.3495 -53141.3210 308.8844 -12328.8597 172.7124 454322.4602 30.6902 37.6763 SMD 2229500 -17.4848 -4.67454 -16.5117 0 0 -140.79 PRESSURE: 2229500 -12123.4 107.052 176.979 107.052 -11645.1 -288.925 210.166 -291.356 -13815.8 GPRESSURE: 2229500 119.679 27.5713 145.909 32.1117 461.823 -165.761 -3.96313 -103.925 -1617.71 PRESSAVG: 2229500 540.98 41.0502 112.709 41.0502 571.938 -13.4546 125.044 -12.2303 -1123.17 GPRESSAVG: 2229500 537.806 40.5843 100.402 45.5746 568.976 -9.6716 121.739 -10.4966 -1122.94 ENERGY: 2229500 6393.3323 12179.7290 5043.6551 250.0479 -113797.2938 1176.8892 0.9278 0.0000 35392.2375 -53360.4749 310.0848 -88752.7125 -53165.7137 308.8746 -12528.1019 -345.4010 454781.2983 -3.4186 -5.3858 SMD 2229600 -17.3609 -4.66347 -16.279 0 0 -221.97 PRESSURE: 2229600 -11831.8 239.635 -3.13479 239.635 -11824 81.0696 14.7688 85.9402 -13215.3 GPRESSURE: 2229600 575.523 -35.9231 -52.4236 110.087 675.531 129.545 39.768 107.714 -1172.7 PRESSAVG: 2229600 540.384 38.164 -5.48861 38.164 613.401 18.7494 12.0075 24.7272 -1100.57 GPRESSAVG: 2229600 543.876 43.6728 -2.45871 31.6864 615.916 14.8384 13.0667 19.0159 -1109.8 ENERGY: 2229600 6434.4904 12180.0126 5055.5926 259.6535 -113687.0063 1142.8795 1.0971 0.0000 35262.5871 -53350.6935 308.9489 -88613.2806 -53164.2519 308.6252 -12290.3434 26.1171 454152.6428 17.7392 16.6643 SMD 2229700 -17.3293 -4.50209 -16.6748 0 0 -84.8212 PRESSURE: 2229700 -11567 145.119 -94.3137 145.119 -11620 60.2319 -63.5986 51.7794 -13398.8 GPRESSURE: 2229700 894.707 226.526 50.7179 101.505 836.623 14.5772 -50.883 21.2604 -1238.26 PRESSAVG: 2229700 601.949 25.3494 43.5447 25.3494 616.616 107.64 69.4076 107.267 -1257.44 GPRESSAVG: 2229700 599.024 24.4866 50.2316 30.6994 624.97 103.994 72.7345 103.164 -1259.58 ENERGY: 2229700 6483.6161 12209.6686 5009.7299 243.8013 -113707.5922 1359.9497 1.8263 0.0000 35090.1062 -53308.8941 307.4377 -88399.0003 -53126.8225 308.9383 -12195.2741 164.3576 453756.8721 -12.9576 -11.8614 SMD 2229800 -17.026 -4.47461 -16.926 0 -0 2.08558 PRESSURE: 2229800 -11320.5 253.309 30.3514 253.309 -11039.4 -115.487 44.7951 -114.634 -13483.2 GPRESSURE: 2229800 572.445 351.861 150.947 183.436 964.392 144.342 -188.018 -11.3012 -1092.92 PRESSAVG: 2229800 449.697 67.4007 134.879 67.4007 692.463 -6.04538 152.537 -7.58387 -1246.96 GPRESSAVG: 2229800 443.81 74.1827 139.192 70.8996 679.353 -0.125899 152.772 -2.66107 -1241.46 ENERGY: 2229800 6386.3670 12208.2231 4997.5518 235.1757 -113487.2405 1210.2455 1.2235 0.0000 35150.2815 -53298.1723 307.9649 -88448.4539 -53111.0534 308.5464 -11947.6899 147.9735 454728.6192 -34.9321 -39.4315 SMD 2229900 -17.2814 -4.51076 -16.9915 0 -0 24.4886 PRESSURE: 2229900 -12024.3 364.013 -18.6834 364.013 -11744.5 -388.093 3.53724 -387.522 -12945.5 GPRESSURE: 2229900 297.375 194.551 33.3353 142.176 622.617 -80.8886 -80.6341 -203.824 -855.177 PRESSAVG: 2229900 491.651 194.702 11.8575 194.702 617.913 -39.7091 28.4052 -38.5827 -1128.82 GPRESSAVG: 2229900 501.387 178.653 -5.22245 193.209 615.044 -45.8544 26.029 -40.7015 -1126.43 ENERGY: 2229900 6345.2612 12073.5423 5003.3213 230.9882 -113598.3219 1339.8467 2.1639 0.0000 35246.6659 -53356.5323 308.8094 -88603.1983 -53170.2940 308.9803 -12238.1032 21.6050 455418.5369 -6.4195 -3.3322 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2230000 -17.2992 -5.08202 -16.829 0 0 -32.3176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2230000 -11777.3 254.736 13.6707 254.736 -11116.6 -173.025 24.1692 -169.371 -13065.6 GPRESSURE: 2230000 633.594 111.296 14.8707 -18.8587 1029.18 -146.889 125.99 -59.0496 -1066.83 PRESSAVG: 2230000 430.457 129.119 6.25483 129.119 696 -23.2482 30.8503 -23.8261 -1144.26 GPRESSAVG: 2230000 426.008 134.948 13.1524 112.014 708.72 -15.0239 34.4563 -17.8594 -1143.64 TIMING: 2230000 CPU: 22268.4, 0.0228225/step Wall: 22268.4, 0.0228225/step, 31.8818 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230000 6398.7193 12173.7930 4976.6965 240.8923 -113706.0146 1228.2589 1.0186 0.0000 35353.3899 -53333.2461 309.7444 -88686.6360 -53150.2016 308.7265 -11986.5269 198.6477 454604.0486 -5.9331 -2.9714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2230000 WRITING COORDINATES TO DCD FILE AT STEP 2230000 WRITING COORDINATES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART VELOCITIES SMD 2230100 -17.3202 -5.84486 -16.6533 0 0 -93.6791 PRESSURE: 2230100 -11763.1 -115.252 305.033 -115.252 -11100.1 -163.604 319.035 -163.346 -13612.8 GPRESSURE: 2230100 390.495 24.3795 315.104 -119.734 1016.33 -38.3155 287.065 -14.1111 -1195.17 PRESSAVG: 2230100 427.286 102.658 -24.2065 102.658 828.893 -173.788 -10.3831 -172.605 -1194.77 GPRESSAVG: 2230100 428.482 101.241 -18.442 114.428 818.661 -183.425 -16.1854 -170.256 -1193.68 ENERGY: 2230100 6446.5065 12164.0916 4984.6279 242.2433 -113576.5238 1237.0910 1.2674 0.0000 35206.9602 -53293.7358 308.4615 -88500.6960 -53106.7693 309.0568 -12158.6673 70.5526 454497.5450 20.4706 17.8225 SMD 2230200 -17.7684 -6.3735 -16.6026 0 0 -111.645 PRESSURE: 2230200 -11693.7 171.203 -120.085 171.203 -11645.9 -462.495 -96.3222 -465.56 -13983 GPRESSURE: 2230200 679.444 91.2593 -148.312 227.533 952.551 -327.838 -62.6897 -275.681 -1455.83 PRESSAVG: 2230200 543.919 34.6778 165.233 34.6778 723.496 -17.3841 183.988 -16.9547 -1192.13 GPRESSAVG: 2230200 538.497 44.9725 151.299 39.8177 724.945 -13.8875 182.404 -28.5232 -1182.17 ENERGY: 2230200 6519.9436 12170.8556 5028.0662 246.3684 -113487.7356 1184.6969 3.1056 0.0000 35113.1100 -53221.5893 307.6392 -88334.6992 -53035.2877 308.7144 -12440.9039 58.7209 454080.8591 25.0961 27.0924 SMD 2230300 -18.2051 -5.96228 -16.5453 0 0 -131.914 PRESSURE: 2230300 -11522.6 211.516 -29.924 211.516 -11560.3 -207.907 24.1552 -212.295 -13455.6 GPRESSURE: 2230300 577.303 138.464 34.6115 44.5418 693.835 -103.263 -149.997 -92.3204 -1093.46 PRESSAVG: 2230300 573.015 78.3279 -1.81124 78.3279 713.637 -190.986 29.1759 -192.647 -1277.72 GPRESSAVG: 2230300 585.797 78.125 10.5789 71.0351 704.151 -193.951 33.0926 -184.468 -1290.68 ENERGY: 2230300 6374.8066 12294.0024 5013.1072 233.0809 -113576.1264 1227.9473 2.0504 0.0000 35265.7207 -53165.4109 308.9763 -88431.1316 -52970.1018 310.1049 -12179.5125 59.2264 453857.1264 2.9781 -0.2430 SMD 2230400 -17.6021 -5.73576 -16.8672 0 0 -20.4291 PRESSURE: 2230400 -11834.6 113.708 -223.914 113.708 -11783.5 -51.4119 -207.234 -36.1384 -13290.7 GPRESSURE: 2230400 531.99 186.627 -214.095 80.2745 325.363 29.837 -345.145 102 -1104.04 PRESSAVG: 2230400 528.259 115.986 34.6474 115.986 646.893 -83.8889 58.9115 -72.6172 -1081.37 GPRESSAVG: 2230400 521.275 98.8723 33.705 125.599 658.786 -88.4758 66.1039 -62.8055 -1085.81 ENERGY: 2230400 6473.4351 12221.1355 5011.5102 261.7717 -113606.7553 1194.4979 1.9023 0.0000 35229.2443 -53213.2584 308.6567 -88442.5027 -53027.1676 309.9907 -12302.9403 -82.2299 454242.6882 31.2615 31.4178 SMD 2230500 -17.4749 -5.58135 -16.6111 0 0 -109.737 PRESSURE: 2230500 -11509.3 338.404 -48.307 338.404 -11860.4 -21.0296 -34.2032 -15.3313 -13704.4 GPRESSURE: 2230500 838.756 416.627 -74.2677 140.605 737.377 38.4986 -37.2034 161.774 -1260.78 PRESSAVG: 2230500 541.125 99.8365 -49.1354 99.8365 642.022 -59.1824 -33.3281 -47.9086 -1152.68 GPRESSAVG: 2230500 540.252 111.869 -44.931 96.2546 643.002 -47.1691 -43.9168 -55.7715 -1146.57 ENERGY: 2230500 6478.2536 12251.7101 5042.6825 253.7587 -113917.3793 1356.4431 0.7727 0.0000 35459.2120 -53074.5467 310.6716 -88533.7587 -52883.8934 310.1519 -12358.0475 105.1165 453970.6471 10.1553 12.2276 SMD 2230600 -17.9918 -5.96197 -16.5786 0 0 -121.375 PRESSURE: 2230600 -11798.8 411.495 -122.171 411.495 -11489.5 -145.469 -110.563 -143.534 -13032.7 GPRESSURE: 2230600 550.511 73.988 -156.439 163.708 922.837 -473.243 -85.9387 -119.267 -600.517 PRESSAVG: 2230600 448.617 136.846 -107.106 136.846 674.395 -8.87161 -93.4564 -5.54449 -1129.37 GPRESSAVG: 2230600 448.481 140.477 -107.458 131.093 674.259 -13.0318 -83.0621 -6.48493 -1126.34 ENERGY: 2230600 6460.9460 12266.5363 4987.6844 239.5047 -113715.2036 1352.5971 0.4850 0.0000 35267.5705 -53139.8795 308.9925 -88407.4500 -52954.6668 310.5881 -12106.9991 290.9438 455092.1814 -2.1201 -1.1991 SMD 2230700 -17.9815 -6.92056 -17.0351 0 -0 36.8737 PRESSURE: 2230700 -11802 257.914 9.56712 257.914 -11568.6 106.414 15.3062 112.464 -13366.4 GPRESSURE: 2230700 625.221 194.46 -44.8192 24.6796 638.705 -69.6885 -69.5848 -12.7289 -1275.17 PRESSAVG: 2230700 573.78 145.013 -35.8636 145.013 654.08 -114.393 -26.997 -108.834 -1158.13 GPRESSAVG: 2230700 572.216 131.241 -45.8114 144.489 648.425 -114.439 -30.5863 -108.415 -1158.13 ENERGY: 2230700 6402.8332 12149.2785 4993.8544 247.6171 -113429.3847 1245.9828 1.0817 0.0000 35146.7050 -53242.0320 307.9336 -88388.7369 -53058.7549 308.8467 -12245.6325 -3.7473 454704.1603 23.2416 20.8371 SMD 2230800 -18.2372 -6.51719 -16.7558 0 0 -60.5329 PRESSURE: 2230800 -12023.2 350.27 352.45 350.27 -11075.9 138.899 359.845 144.133 -13436.8 GPRESSURE: 2230800 357.412 241.407 223.138 2.07138 908.599 119.603 269.172 31.3461 -1407.13 PRESSAVG: 2230800 528.561 69.5981 -0.235263 69.5981 631.902 86.4371 4.45175 89.3178 -1172.88 GPRESSAVG: 2230800 536.985 81.1532 4.27155 70.6021 630.648 90.0868 2.97949 85.9884 -1185.39 ENERGY: 2230800 6433.5553 12204.8717 4999.3890 232.4027 -113288.4507 962.6480 1.8438 0.0000 35259.5166 -53194.2236 308.9220 -88453.7402 -53007.1615 308.7978 -12178.6449 -47.0399 455310.0999 -4.1383 -5.9174 SMD 2230900 -18.1308 -6.58341 -16.6818 0 0 -86.5752 PRESSURE: 2230900 -11629.1 65.5162 186.498 65.5162 -11347.8 106.259 201.436 109.008 -12994.6 GPRESSURE: 2230900 612.154 56.8076 137.069 85.0938 576.879 49.1572 216.301 121.786 -928.726 PRESSAVG: 2230900 528.056 86.3461 214.338 86.3461 705.746 0.317963 227.51 1.01584 -1150.96 GPRESSAVG: 2230900 521.723 83.7171 221.742 85.1 703.955 -5.50478 222.497 6.69745 -1143.9 ENERGY: 2230900 6455.1927 12184.2338 5012.0607 250.0910 -113645.2868 1240.8688 2.4254 0.0000 35316.2934 -53184.1211 309.4194 -88500.4145 -52999.2801 309.1710 -11990.4929 86.7692 455875.8109 27.6148 27.2603 SMD 2231000 -18.0029 -6.10307 -16.4558 0 0 -165.422 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2231000 -11920.4 249.267 283.911 249.267 -11073.5 259.197 294.271 258.502 -13227.7 GPRESSURE: 2231000 268.19 0.379643 326.689 133.148 835.198 142.81 216.825 -6.3347 -1155.59 PRESSAVG: 2231000 583.605 25.3084 91.2638 25.3084 709.602 -46.5464 102.824 -42.835 -1269.37 GPRESSAVG: 2231000 581.274 30.0034 86.7537 23.4172 707.869 -49.44 124.157 -49.9764 -1263.64 TIMING: 2231000 CPU: 22291.4, 0.0229268/step Wall: 22291.4, 0.0229268/step, 32.0211 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2231000 6350.4454 12168.8836 5011.6182 259.1123 -113460.9512 1102.2314 2.9308 0.0000 35404.4495 -53161.2801 310.1918 -88565.7296 -52967.4972 309.2899 -12073.8666 -17.4014 455935.7981 7.9440 8.5008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2231000 WRITING COORDINATES TO DCD FILE AT STEP 2231000 WRITING COORDINATES TO RESTART FILE AT STEP 2231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2231000 FINISHED WRITING RESTART VELOCITIES SMD 2231100 -17.9293 -5.73797 -16.7966 0 0 -47.3677 PRESSURE: 2231100 -11794.6 244.56 7.90067 244.56 -11604.7 -97.295 22.3791 -89.6307 -13049.7 GPRESSURE: 2231100 445.197 -36.4928 -77.8098 21.053 491.63 -37.5204 48.9096 -125.603 -1299.24 PRESSAVG: 2231100 512.717 -1.21077 120.198 -1.21077 608.742 -60.9192 133.745 -59.4266 -1104.17 GPRESSAVG: 2231100 517.403 -4.1465 116.695 3.24511 615.605 -62.1469 113.725 -62.7236 -1110.69 ENERGY: 2231100 6381.5785 12313.7337 4995.1114 261.5105 -113377.0883 976.6526 3.3047 0.0000 35313.6062 -53131.5907 309.3959 -88445.1968 -52937.9532 309.5121 -12149.6505 -120.8050 455978.7097 5.7615 7.4401 SMD 2231200 -17.5127 -5.2545 -16.4505 0 0 -167.961 PRESSURE: 2231200 -11819.7 312.844 -0.438947 312.844 -10838.9 -69.0813 7.51022 -49.3443 -13093.2 GPRESSURE: 2231200 646.013 143.244 112.322 328.942 1173.43 -88.1405 10.9364 66.223 -1033.38 PRESSAVG: 2231200 586.899 61.8858 65.3175 61.8858 620.877 -122.463 83.2472 -111.266 -1137.7 GPRESSAVG: 2231200 585.632 67.0281 70.9843 49.7541 627.094 -109.085 78.5376 -112.085 -1139.81 ENERGY: 2231200 6391.0911 12164.3014 4983.7905 249.4337 -114008.2483 1632.9711 3.3958 0.0000 35473.6790 -53109.5857 310.7983 -88583.2647 -52931.1394 310.0012 -11917.2909 262.0209 455181.0839 23.3583 24.3064 LDB: ============= START OF LOAD BALANCING ============== 22303.6 LDB: ============== END OF LOAD BALANCING =============== 22303.6 SMD 2231300 -17.2326 -4.90113 -16.4757 0 0 -159.546 PRESSURE: 2231300 -11797.7 31.5605 17.2267 31.5605 -10697.7 -43.8795 27.7783 -29.7947 -13687 GPRESSURE: 2231300 573.885 117.348 -51.5641 118.251 1248.64 -51.5214 19.7796 -0.995505 -1155.57 PRESSAVG: 2231300 537.769 17.5038 61.6435 17.5038 781.069 -16.9109 71.7869 -0.123454 -1298.86 GPRESSAVG: 2231300 549.332 17.149 59.8397 36.6194 773.568 -22.3365 87.8811 6.50692 -1290.56 ENERGY: 2231300 6441.9550 12145.8420 5025.4372 234.9818 -113547.4195 1355.4662 2.3313 0.0000 35314.4304 -53026.9756 309.4031 -88341.4060 -52846.8656 310.1361 -12060.7970 222.3159 454977.4719 6.6580 10.7811 LDB: ============= START OF LOAD BALANCING ============== 22305.9 LDB: TIME 22305.9 LOAD: AVG 1.51117 MAX 1.54682 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22789 LDB: TIME 22305.9 LOAD: AVG 1.51117 MAX 1.54682 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22789 LDB: ============== END OF LOAD BALANCING =============== 22305.9 SMD 2231400 -17.4325 -4.95645 -16.7403 0 0 -67.9704 PRESSURE: 2231400 -12275.5 30.4092 349.417 30.4092 -12070.5 211.74 357.79 224.701 -13592.2 GPRESSURE: 2231400 483.819 149.368 239.333 131.92 153.785 192.161 164.894 228.141 -1409.96 PRESSAVG: 2231400 545.133 2.90901 32.1796 2.90901 705.456 1.25505 41.131 15.8432 -1251.16 GPRESSAVG: 2231400 543.182 -8.26573 30.3082 3.1539 713.689 -2.3312 39.7331 12.1877 -1252.32 ENERGY: 2231400 6481.1960 12106.4214 4986.4030 257.1510 -113599.5610 1275.8221 2.7219 0.0000 35447.9733 -53041.8722 310.5731 -88489.8455 -52861.2019 309.7519 -12646.0532 -257.4519 455573.6038 -0.1908 1.5161 SMD 2231500 -17.8991 -5.56094 -17.0603 0 -0 42.8339 PRESSURE: 2231500 -12462.6 -221.086 54.4594 -221.086 -12062 -560.248 66.7983 -550.383 -13721.8 GPRESSURE: 2231500 39.3821 43.9974 -36.0453 -104.818 219.194 -424.001 112.896 -279.991 -1485.51 PRESSAVG: 2231500 467.857 21.2072 76.0605 21.2072 569.184 -107.328 94.2419 -100.075 -1009.91 GPRESSAVG: 2231500 460.041 26.9493 72.3827 11.2235 570.944 -101.659 84.3211 -92.5616 -1017.95 ENERGY: 2231500 6492.6114 12270.3940 4976.5152 268.4362 -113470.9278 1124.1651 2.2420 0.0000 35262.5401 -53074.0238 308.9484 -88336.5639 -52889.9600 309.9663 -12748.7952 -408.9774 456135.5754 9.0441 4.3456 SMD 2231600 -17.9131 -5.64393 -17.0143 0 -0 26.519 PRESSURE: 2231600 -12106.4 -161.511 9.0295 -161.511 -11909.4 -86.9652 18.8328 -79.1195 -13400.7 GPRESSURE: 2231600 428.367 -307.186 -59.0099 -153.387 576.057 -102.465 -79.0062 95.872 -1073.58 PRESSAVG: 2231600 434.795 -71.0745 -61.1039 -71.0745 605.554 -200.206 -48.6697 -192.381 -1111.42 GPRESSAVG: 2231600 433.823 -72.9658 -60.196 -71.5336 603.163 -213.088 -40.8398 -182.487 -1111.07 ENERGY: 2231600 6462.3569 12147.2422 5034.9849 247.1754 -113355.7852 1162.9531 2.0858 0.0000 35210.4794 -53088.5073 308.4923 -88298.9868 -52898.9748 309.2083 -12472.1707 -23.0515 454939.3219 -23.6913 -24.6936 SMD 2231700 -17.68 -5.58629 -16.7386 0 0 -69.6161 PRESSURE: 2231700 -11841.6 -328.625 -87.8003 -328.625 -11555.2 -196.415 -72.3863 -193.893 -13039.4 GPRESSURE: 2231700 567.626 -369.128 -153.857 -296.321 630.457 -69.5967 -171.661 -82.3092 -724.345 PRESSAVG: 2231700 422.838 -46.9673 -23.1073 -46.9673 678.42 -11.4857 -11.2386 -4.96816 -1053.43 GPRESSAVG: 2231700 426.781 -50.4648 -16.6253 -44.0077 668.732 -8.00965 -7.81528 -18.0994 -1050.77 ENERGY: 2231700 6355.7813 12168.0851 4987.3306 259.6096 -113570.1778 1345.5866 2.8840 0.0000 35336.4409 -53114.4597 309.5959 -88450.9006 -52923.9234 308.9328 -12145.3861 157.9126 454658.7133 15.9424 14.9147 SMD 2231800 -17.5138 -5.17442 -16.8095 0 0 -45.3434 PRESSURE: 2231800 -11337.7 163.573 -242.604 163.573 -11850 -593.365 -225.662 -595.651 -13389.4 GPRESSURE: 2231800 532.273 119.73 -104.481 -25.3019 458.551 -371.277 -83.2136 -410.219 -1325.13 PRESSAVG: 2231800 580.094 -3.07422 -120.895 -3.07422 457.763 -64.0216 -103.749 -62.1062 -1059.92 GPRESSAVG: 2231800 575.436 10.606 -116.567 -9.76908 452.535 -61.9337 -98.2716 -50.9757 -1062.31 ENERGY: 2231800 6478.5752 12209.6566 4991.7536 250.2274 -113477.4332 1229.9253 3.5458 0.0000 35171.2284 -53142.5209 308.1484 -88313.7493 -52957.3415 309.2901 -12192.3705 -111.4357 455382.8329 -7.3537 -11.4469 SMD 2231900 -17.545 -5.04937 -16.8074 0 0 -46.3974 PRESSURE: 2231900 -11363.1 -11.0442 -411.564 -11.0442 -11385.2 35.3052 -395.669 37.9129 -13671.5 GPRESSURE: 2231900 702.282 67.8252 -77.036 77.9627 811.664 -51.0871 -271.125 -6.01517 -1365.58 PRESSAVG: 2231900 610.282 19.712 -83.7256 19.712 604.878 4.50618 -65.8896 3.1905 -1251.1 GPRESSAVG: 2231900 605.946 11.0882 -91.3716 30.1832 608.586 4.835 -67.8541 -11.064 -1239.9 ENERGY: 2231900 6395.5476 12370.6358 5060.4760 253.6472 -113260.2840 1078.1059 2.7357 0.0000 34934.4580 -53164.6778 306.0740 -88099.1358 -52979.7236 308.4192 -12139.9642 49.4558 455800.4846 -11.9817 -8.4574 SMD 2232000 -17.5762 -5.11284 -17.0659 0 -0 43.0397 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2232000 -11627.9 -190.796 72.2311 -190.796 -12059.2 32.3006 87.5168 25.7821 -13444 GPRESSURE: 2232000 444.744 -67.1753 252.604 -25.96 199.082 -50.0808 112.351 -60.498 -1384.34 PRESSAVG: 2232000 468.135 30.6222 -12.2433 30.6222 672.285 -9.31569 2.05963 -14.4801 -1181.29 GPRESSAVG: 2232000 472.332 40.0703 -11.1949 27.4676 684.415 -14.9203 -8.45914 -1.91176 -1187.78 TIMING: 2232000 CPU: 22314.2, 0.022864/step Wall: 22314.2, 0.022864/step, 31.9271 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2232000 6508.4808 12309.5292 5011.1565 247.0934 -113602.4847 1260.2858 1.8085 0.0000 35089.8807 -53174.2498 307.4357 -88264.1305 -52986.4365 308.7871 -12377.0378 -246.8395 455188.1652 -13.6239 -10.3451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2232000 WRITING COORDINATES TO DCD FILE AT STEP 2232000 WRITING COORDINATES TO RESTART FILE AT STEP 2232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2232000 FINISHED WRITING RESTART VELOCITIES SMD 2232100 -17.6424 -4.92715 -17.1591 0 -0 75.076 PRESSURE: 2232100 -11801.8 -193.32 149.35 -193.32 -11700 -260.6 166.295 -272.55 -13840.7 GPRESSURE: 2232100 445.523 -100.271 109.521 -86.5656 272.56 -196.611 57.215 -69.6391 -1513.25 PRESSAVG: 2232100 670.344 -73.9054 103.217 -73.9054 628.599 -10.7968 124.366 -21.3706 -1178.91 GPRESSAVG: 2232100 668.616 -75.7009 107.578 -62.8182 618.702 -9.28817 125.952 -32.5315 -1179.92 ENERGY: 2232100 6456.0122 12206.2987 5058.2453 245.7200 -113631.2148 1236.0543 2.0344 0.0000 35224.0906 -53202.7592 308.6116 -88426.8498 -53010.5460 309.0556 -12447.4802 -265.0553 454793.3657 40.0119 35.7997 SMD 2232200 -17.4075 -4.93821 -17.08 0 -0 47.2346 PRESSURE: 2232200 -11349.9 -375.242 169.736 -375.242 -11613.6 -218.964 181.941 -221.785 -13286.1 GPRESSURE: 2232200 609.035 23.2157 -14.8642 -242.927 742.076 -102.837 123.286 -144.25 -1116.77 PRESSAVG: 2232200 498.646 35.6202 60.7638 35.6202 443.502 -37.6153 71.9356 -43.4989 -1065.28 GPRESSAVG: 2232200 504.779 27.4187 55.306 31.4296 440.168 -25.1364 64.7219 -24.9511 -1067.14 ENERGY: 2232200 6278.4642 12255.8558 5076.8315 235.1444 -113581.1568 1266.7151 2.0952 0.0000 35260.2378 -53205.8129 308.9283 -88466.0507 -53021.3812 308.7016 -12083.2030 78.1126 454732.0109 -41.0451 -40.7312 SMD 2232300 -17.7263 -5.07104 -17.1662 0 -0 76.8561 PRESSURE: 2232300 -11548 -159.12 319.88 -159.12 -11316.3 -19.5233 326.855 -26.7831 -13221.5 GPRESSURE: 2232300 652.518 -75.9062 68.0748 -99.6017 778.681 -2.64701 206.111 -25.299 -953.901 PRESSAVG: 2232300 532.41 -31.111 143.618 -31.111 620.262 -31.3712 155.237 -35.6105 -1127.32 GPRESSAVG: 2232300 528.114 -30.4259 144.183 -41.6459 629.627 -34.54 161.846 -46.7446 -1127.32 ENERGY: 2232300 6443.2475 12175.1480 4987.9907 257.9371 -113778.6139 1521.7262 1.3840 0.0000 35169.5868 -53221.5935 308.1340 -88391.1804 -53033.0805 308.6777 -12028.5887 159.0997 454586.7900 8.4523 10.1400 SMD 2232400 -17.7853 -5.18137 -17.3102 0 -0 126.517 PRESSURE: 2232400 -11182.3 239.036 306.528 239.036 -11114.1 -210.99 315.634 -211.728 -13347.9 GPRESSURE: 2232400 685.945 24.2389 -57.7422 100.127 748.393 -162.592 40.6539 -14.5855 -1219.95 PRESSAVG: 2232400 587.454 22.0929 153.668 22.0929 583.076 15.785 163.126 9.87635 -1205.85 GPRESSAVG: 2232400 588.751 29.4657 146.862 17.7958 578.465 6.7656 169.681 5.45737 -1207.08 ENERGY: 2232400 6419.5522 12186.4821 4976.7100 263.1934 -113584.4734 1308.8163 1.7075 0.0000 35195.0051 -53233.0068 308.3567 -88428.0119 -53052.0685 308.4251 -11881.4233 71.4611 455150.6464 -11.7721 -13.2867 SMD 2232500 -17.6717 -4.95763 -17.1083 0 -0 56.0244 PRESSURE: 2232500 -11133.4 148.037 -16.1619 148.037 -11337.7 -133.966 -2.32357 -127.002 -13065.1 GPRESSURE: 2232500 938.369 -15.044 34.924 -46.9476 934.41 42.1833 26.4317 -45.1961 -862.508 PRESSAVG: 2232500 444.911 28.659 171.318 28.659 637.799 -11.3519 182.083 -4.12255 -1122.26 GPRESSAVG: 2232500 446.818 18.0489 186.236 43.887 641.884 -4.62611 175.153 -1.9435 -1116.77 ENERGY: 2232500 6463.1299 12234.8324 4998.6593 252.4319 -113679.3564 1318.3929 2.3713 0.0000 35104.3934 -53305.1452 307.5629 -88409.5386 -53118.5267 309.0850 -11845.4011 336.7568 454669.9539 -13.1835 -9.3575 SMD 2232600 -17.4072 -4.84735 -16.6664 0 0 -97.8152 PRESSURE: 2232600 -11904.8 247.067 500.88 247.067 -12232.1 -346.799 519.175 -341.971 -13443.5 GPRESSURE: 2232600 550.451 131.225 340.605 1.80538 160.863 -101.405 269.635 -305.497 -1515.17 PRESSAVG: 2232600 607.405 68.9741 142.073 68.9741 560.792 -36.254 158.838 -34.0258 -1250.5 GPRESSAVG: 2232600 614.457 75.6752 131.753 60.9237 556.831 -40.2414 166.19 -32.5447 -1248.47 ENERGY: 2232600 6438.0693 12234.9717 5008.5898 239.3527 -113559.1956 1208.4212 1.7969 0.0000 35160.0135 -53267.9805 308.0502 -88427.9940 -53084.2913 308.4310 -12526.8250 -267.9521 456278.3207 -27.4339 -25.7285 SMD 2232700 -17.6288 -4.59647 -16.6841 0 0 -92.0179 PRESSURE: 2232700 -12950.3 301.683 413.642 301.683 -12479.7 121.779 448.408 120.738 -13675.5 GPRESSURE: 2232700 -360.905 49.1537 87.6474 47.2738 -122.579 -47.312 291.326 13.0707 -1706.19 PRESSAVG: 2232700 637.582 64.9025 154.722 64.9025 701.498 -57.1409 171.387 -49.513 -1266.44 GPRESSAVG: 2232700 633.96 73.5992 153.207 64.3382 698.021 -49.6262 158.683 -56.6162 -1270.68 ENERGY: 2232700 6476.3701 12295.9087 4974.8214 239.1503 -113629.2399 1095.1650 1.5164 0.0000 35367.8767 -53178.4313 309.8713 -88546.3080 -52997.3360 309.6859 -13035.1826 -729.8925 456075.0889 24.2143 20.4347 SMD 2232800 -17.7347 -4.88082 -16.3299 0 0 -215.425 PRESSURE: 2232800 -11616 476.815 368.496 476.815 -11802.4 -292.25 400.26 -285.967 -13217.8 GPRESSURE: 2232800 910.347 160.5 267.809 161.079 539.768 -148.444 298.823 -150.06 -980.336 PRESSAVG: 2232800 529.181 23.7842 -74.5161 23.7842 699.048 -80.7418 -44.152 -73.4354 -1197.96 GPRESSAVG: 2232800 527.232 13.369 -69.6662 28.8079 693.551 -83.1732 -36.4289 -68.3311 -1196.61 ENERGY: 2232800 6461.3108 12308.4315 4999.0312 258.4213 -113925.0212 1393.1753 2.2183 0.0000 35236.8712 -53265.5616 308.7236 -88502.4328 -53082.2787 310.1655 -12212.0554 156.5928 454392.0110 10.0895 8.0585 SMD 2232900 -17.9101 -5.18989 -16.5894 0 0 -125.612 PRESSURE: 2232900 -12070.7 548.263 0.227361 548.263 -11582.2 78.7557 27.1056 88.9346 -13762.6 GPRESSURE: 2232900 327.951 263.6 49.5947 254.044 812.745 228.271 -111.813 205.7 -1462.03 PRESSAVG: 2232900 570.309 95.5297 23.1209 95.5297 658.062 -105.896 43.5809 -95.5485 -1183.75 GPRESSAVG: 2232900 563.18 98.0944 24.0844 90.7156 663.421 -104.06 42.2235 -99.9378 -1179.06 ENERGY: 2232900 6435.4124 12263.1445 4980.3763 254.0703 -113646.6258 1305.3496 2.2629 0.0000 35124.6195 -53281.3902 307.7401 -88406.0098 -53089.0951 309.2507 -12471.8375 -107.1103 455185.7090 14.8734 15.8465 SMD 2233000 -18.0583 -5.5257 -16.9553 0 -0 1.14583 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2233000 -12038.8 90.5914 -158.781 90.5914 -11870.2 -340.943 -147.088 -329.621 -13372.2 GPRESSURE: 2233000 462.867 299.92 -193.46 66.058 808.554 -91.4395 -223.184 -26.3816 -959.648 PRESSAVG: 2233000 515.59 -7.9826 -87.4384 -7.9826 676.824 -94.5358 -70.0167 -85.4028 -1182.56 GPRESSAVG: 2233000 514.718 -10.9094 -86.3864 -6.49453 681.309 -91.8557 -68.0384 -78.4871 -1188.51 TIMING: 2233000 CPU: 22337.2, 0.0229864/step Wall: 22337.2, 0.0229864/step, 32.0916 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2233000 6513.1491 12259.0094 4991.5474 240.4831 -113861.5370 1381.8350 1.9075 0.0000 35283.2940 -53190.3115 309.1303 -88473.6055 -53000.3087 308.8277 -12427.0641 103.9245 454216.3696 3.2850 2.5070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2233000 WRITING COORDINATES TO DCD FILE AT STEP 2233000 WRITING COORDINATES TO RESTART FILE AT STEP 2233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2233000 FINISHED WRITING RESTART VELOCITIES SMD 2233100 -17.509 -5.13945 -17.1298 0 -0 61.4036 PRESSURE: 2233100 -12245 351.041 -12.8709 351.041 -11881.7 65.2501 0.108032 74.9138 -13836.7 GPRESSURE: 2233100 206.699 349.329 20.8092 434.266 186.648 188.825 -108.736 34.0387 -1501.42 PRESSAVG: 2233100 508.759 8.41001 -73.4257 8.41001 639.27 21.3132 -57.7949 33.2539 -1233.29 GPRESSAVG: 2233100 512.236 17.5893 -72.8505 23.5694 633.778 12.9938 -55.1977 27.059 -1229.25 ENERGY: 2233100 6439.8012 12301.0873 4996.2798 240.8416 -113354.8745 1122.7857 1.5810 0.0000 35042.0709 -53210.4270 307.0168 -88252.4979 -53025.6894 308.7805 -12654.4619 -369.3584 455982.4212 -28.4211 -27.7456 SMD 2233200 -17.3639 -4.88751 -16.8904 0 0 -22.0836 PRESSURE: 2233200 -11514.7 66.0693 146.423 66.0693 -11619.9 -321.462 167.493 -326.344 -13181.8 GPRESSURE: 2233200 721.887 -44.6351 116.488 18.7909 629.656 -380.302 114.235 -374.494 -1187.73 PRESSAVG: 2233200 501.508 116.534 55.4828 116.534 610.252 73.7234 72.2528 75.3695 -1154.12 GPRESSAVG: 2233200 498.065 102.695 50.3041 110.527 609.451 80.6509 72.2105 72.6745 -1163.32 ENERGY: 2233200 6403.0672 12176.3518 4941.1079 244.8271 -113835.0583 1451.9514 2.3862 0.0000 35382.9751 -53232.3916 310.0036 -88615.3667 -53036.5768 308.7662 -12105.4352 54.6038 455534.7321 -14.1197 -18.6008 SMD 2233300 -17.2373 -4.78886 -17.0499 0 -0 32.9767 PRESSURE: 2233300 -11658.8 -201.292 -128.909 -201.292 -11500.9 -102.712 -114.552 -100.412 -13820.6 GPRESSURE: 2233300 486.578 105.68 -243.164 -191.125 648.839 29.3911 57.3545 -10.7166 -1555.64 PRESSAVG: 2233300 562.829 42.8328 -41.3169 42.8328 612.826 -54.6805 -22.4228 -54.8819 -1125.26 GPRESSAVG: 2233300 555.265 42.7385 -39.1278 30.5259 614.887 -60.0619 -28.4137 -48.5175 -1116.72 ENERGY: 2233300 6442.7676 12291.0477 5020.7951 243.5458 -113672.7053 1238.6249 1.8973 0.0000 35279.3638 -53154.6632 309.0958 -88434.0271 -52963.7435 309.4345 -12326.7671 -140.0757 455706.0723 16.7996 17.8119 SMD 2233400 -17.4856 -4.80175 -17.5079 0 -0 191.719 PRESSURE: 2233400 -11825.8 126.629 -190.065 126.629 -11558.5 -224.254 -186.427 -214.806 -13211 GPRESSURE: 2233400 205.113 -59.049 -70.5968 187.327 673.322 -266.985 -44.3991 -90.8356 -1201.87 PRESSAVG: 2233400 572.944 70.7679 -46.4174 70.7679 571.139 -24.8127 -37.0714 -15.9268 -1163.81 GPRESSAVG: 2233400 581.536 66.5512 -42.8339 77.8263 577.773 -23.7007 -32.1599 -13.0257 -1171.59 ENERGY: 2233400 6388.7981 12288.0368 4983.7265 266.4138 -113717.2523 1271.2402 0.9228 0.0000 35380.2073 -53137.9068 309.9794 -88518.1141 -52943.2739 308.3913 -12198.4121 -107.8109 455865.2590 -6.5748 -4.0942 SMD 2233500 -17.5639 -4.40584 -17.343 0 -0 134.097 PRESSURE: 2233500 -11640.5 289.958 -273.106 289.958 -11936.3 -450.581 -242.676 -447.841 -13214.8 GPRESSURE: 2233500 285.804 -50.2802 -318.547 44.1988 411.288 -317.409 -30.7902 -265.177 -1015.07 PRESSAVG: 2233500 611.293 89.5941 45.3488 89.5941 434.684 -26.7281 68.1641 -24.9066 -1014.01 GPRESSAVG: 2233500 608.64 105.501 46.8084 87.2333 432.471 -23.2215 67.822 -30.0882 -1015.96 ENERGY: 2233500 6360.5244 12222.3735 5008.6596 258.3365 -113612.6430 1124.7262 2.1090 0.0000 35359.2579 -53276.6558 309.7958 -88635.9137 -53082.7968 309.2549 -12263.8421 -105.9942 455582.7527 10.6549 8.3840 SMD 2233600 -17.4241 -4.36861 -16.9891 0 -0 10.7964 PRESSURE: 2233600 -11535.7 -68.3453 -276.2 -68.3453 -11287 -270.973 -255.552 -266.325 -13144.7 GPRESSURE: 2233600 768.208 -264.301 -176.266 -149.513 881.561 -358.272 -169.9 -99.7766 -820.461 PRESSAVG: 2233600 537.404 81.7716 -75.0348 81.7716 621.295 -139.683 -56.2034 -131.166 -1156.2 GPRESSAVG: 2233600 542.472 80.0963 -78.0103 83.2476 621.878 -151.183 -63.8968 -121.318 -1147.22 ENERGY: 2233600 6494.8839 12132.5146 4998.3779 258.6772 -113890.3975 1469.4133 2.4117 0.0000 35268.7466 -53265.3723 309.0028 -88534.1189 -53081.7205 309.2446 -11989.1104 276.4361 454428.5896 0.8331 5.7113 SMD 2233700 -17.8353 -4.95259 -16.8085 0 0 -52.2975 PRESSURE: 2233700 -11590.9 227.775 18.8484 227.775 -11422.8 -270.712 45.9169 -282.64 -12912.6 GPRESSURE: 2233700 641.834 18.5417 56.8556 104.064 833.124 -128.328 -44.7593 82.6055 -912.025 PRESSAVG: 2233700 665.947 90.4869 -4.16324 90.4869 487.544 -64.8298 22.1416 -69.222 -1246.91 GPRESSAVG: 2233700 674.802 84.4684 -6.20144 85.2691 484.695 -61.3401 18.5519 -78.0567 -1248.59 ENERGY: 2233700 6427.1470 12307.9225 4929.1553 260.1842 -113827.0447 1503.0661 1.4065 0.0000 35214.0515 -53184.1117 308.5236 -88398.1631 -52990.0950 308.9117 -11975.4444 187.6443 454624.3885 -31.1392 -29.6972 SMD 2233800 -17.9287 -5.30023 -17.1745 0 -0 74.5249 PRESSURE: 2233800 -11155.6 -211.321 -47.5173 -211.321 -11886.7 -64.6939 -31.8911 -74.7095 -13382 GPRESSURE: 2233800 1169.59 -89.4722 86.0023 -84.6807 989.914 -14.0436 -41.5065 -93.0418 -1014.71 PRESSAVG: 2233800 559.708 36.7427 -53.1271 36.7427 613.883 -25.9038 -36.5625 -36.8025 -1156.72 GPRESSAVG: 2233800 547.972 40.1671 -60.8703 45.9735 618.694 -14.5845 -21.5224 -41.5689 -1156.7 ENERGY: 2233800 6378.3958 12439.1886 5033.3491 262.9535 -113588.3643 1286.3894 1.5464 0.0000 35027.2030 -53159.3385 306.8866 -88186.5414 -52971.2618 308.7027 -12141.4626 381.5976 454589.9343 5.6227 3.3210 SMD 2233900 -18.0822 -5.57416 -17.1552 0 -0 67.4794 PRESSURE: 2233900 -11728.3 -106.399 24.8987 -106.399 -11919.1 10.7843 37.5535 -4.24608 -13538.1 GPRESSURE: 2233900 840.486 -94.6059 -111.28 -32.9726 440.254 -33.1344 -129.613 -90.0271 -1372.72 PRESSAVG: 2233900 709.45 -57.483 41.9048 -57.483 609.045 -173.169 57.1673 -186.261 -1208.19 GPRESSAVG: 2233900 708.266 -52.5898 48.2142 -62.4947 596.683 -179.211 55.2511 -185.528 -1212.98 ENERGY: 2233900 6489.0541 12316.7372 4964.1742 242.4791 -113609.9414 1305.9432 0.9328 0.0000 35129.5848 -53161.0359 307.7836 -88290.6207 -52980.6467 309.0566 -12395.1783 -30.6598 455059.9043 36.7667 30.6562 SMD 2234000 -18.1848 -5.73951 -16.6966 0 0 -92.1996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2234000 -11114.4 271.568 14.506 271.568 -11409.5 -40.1534 43.8469 -56.5473 -13323.6 GPRESSURE: 2234000 1007.69 182.954 123.841 240.155 640.367 18.6538 164.035 -21.5484 -1282.32 PRESSAVG: 2234000 706.008 0.29911 29.0688 0.29911 625.691 -59.9816 43.0672 -72.2451 -1307.68 GPRESSAVG: 2234000 705.83 -2.67672 33.5368 -3.88652 625.883 -62.2205 33.9134 -70.0144 -1309.49 TIMING: 2234000 CPU: 22360.1, 0.0228726/step Wall: 22360.1, 0.0228726/step, 31.9264 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2234000 6441.2649 12159.5541 5029.1337 266.7215 -113962.8255 1583.7015 2.0326 0.0000 35320.6287 -53159.7885 309.4574 -88480.4173 -52973.0990 309.6400 -11949.1906 121.9116 454639.1954 8.0065 7.4080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2234000 WRITING COORDINATES TO DCD FILE AT STEP 2234000 WRITING COORDINATES TO RESTART FILE AT STEP 2234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2234000 FINISHED WRITING RESTART VELOCITIES SMD 2234100 -17.7252 -5.73351 -16.7892 0 0 -60.394 PRESSURE: 2234100 -11086.9 -113.346 194.253 -113.346 -11643.9 -57.681 214.94 -64.4768 -13716.5 GPRESSURE: 2234100 690.186 -152.491 71.3158 -81.1919 423.879 172.87 -60.4578 228.406 -1567.31 PRESSAVG: 2234100 657.915 1.74727 71.8426 1.74727 589.213 -70.8871 96.514 -85.0802 -1319.97 GPRESSAVG: 2234100 659.965 4.03537 76.2125 13.4852 595.654 -66.7644 97.548 -79.7164 -1311.83 ENERGY: 2234100 6475.3391 12171.3463 5006.0727 252.4751 -113653.0459 1174.6194 1.9905 0.0000 35322.3528 -53248.8499 309.4725 -88571.2027 -53063.3332 309.7920 -12149.1077 -151.0807 454903.9450 -24.2806 -18.7374 SMD 2234200 -17.2577 -5.57862 -17.1476 0 -0 63.7863 PRESSURE: 2234200 -11275.5 -335.791 -243.044 -335.791 -11713.1 -86.7382 -219.543 -102.08 -12647.1 GPRESSURE: 2234200 588.717 -393.64 -232.357 -205.728 466.835 -100.2 -67.2902 11.0724 -704.984 PRESSAVG: 2234200 556.41 -47.2852 -5.68473 -47.2852 664.08 95.8425 16.7972 83.8149 -1220.78 GPRESSAVG: 2234200 565.697 -47.12 3.981 -58.5664 668.72 88.0439 21.1742 87.2847 -1220.24 ENERGY: 2234200 6425.2744 12370.2550 4993.6366 266.3278 -113525.4254 1170.1566 4.4460 0.0000 34959.8920 -53335.4372 306.2968 -88295.3291 -53150.1884 309.0141 -11878.5838 116.8561 455244.1327 -0.0951 4.7250 SMD 2234300 -16.8435 -5.13315 -16.9389 0 0 -9.05527 PRESSURE: 2234300 -11136.4 -1.01746 395.318 -1.01746 -11273.4 399.842 415.931 390.119 -12945.8 GPRESSURE: 2234300 865.213 -31.6619 346.562 -6.15666 837.942 173.147 270.737 275.876 -720.408 PRESSAVG: 2234300 548.844 -2.1833 -36.6683 -2.1833 544.77 66.8728 -13.9783 58.7812 -1184.16 GPRESSAVG: 2234300 550.367 -2.86482 -58.5587 1.07681 540.085 65.328 -4.71341 53.5189 -1185.97 ENERGY: 2234300 6371.1495 12156.3729 4965.3407 239.6530 -113742.3277 1409.3008 3.4741 0.0000 35270.8330 -53326.2037 309.0211 -88597.0367 -53137.3608 308.0574 -11785.1837 327.5822 453935.4752 -30.1820 -31.8390 SMD 2234400 -17.004 -4.89034 -16.8147 0 0 -52.5644 PRESSURE: 2234400 -11799.5 12.095 196.663 12.095 -11888.3 -74.3421 218.8 -86.6875 -13754 GPRESSURE: 2234400 493.452 44.8839 167.16 37.9522 486.86 -84.0745 129.427 -36.0386 -1264.36 PRESSAVG: 2234400 594.701 -33.0392 49.2664 -33.0392 650.323 9.95003 71.2557 0.698485 -1217.26 GPRESSAVG: 2234400 591.073 -31.0043 48.8946 -32.0166 651.926 14.5873 53.9317 -1.40838 -1218.62 ENERGY: 2234400 6470.4123 12192.6014 5008.2000 258.2725 -113692.9987 1202.2902 2.9564 0.0000 35235.4514 -53322.8146 308.7111 -88558.2660 -53138.8947 308.9658 -12480.5874 -94.6829 453937.1014 9.2530 8.1255 SMD 2234500 -17.2678 -4.77763 -17.1108 0 -0 49.9714 PRESSURE: 2234500 -12150.3 31.2806 94.4666 31.2806 -11461.1 205.006 113.568 205.597 -13311.4 GPRESSURE: 2234500 649.5 221.704 93.5123 247.672 928.731 2.0384 86.2989 124.156 -844.989 PRESSAVG: 2234500 561.71 40.1832 24.4676 40.1832 624.87 23.4285 47.3976 13.626 -1197.17 GPRESSAVG: 2234500 560.166 24.6589 23.1693 49.543 623.852 18.1004 57.5949 15.6092 -1194.77 ENERGY: 2234500 6441.4166 12312.1475 5059.6472 273.0966 -113605.8774 1111.9313 2.8444 0.0000 35173.6026 -53231.1912 308.1692 -88404.7938 -53044.6230 309.2035 -12307.5806 244.4140 454282.5422 -3.5296 -3.5854 SMD 2234600 -17.6031 -4.94532 -17.1864 0 -0 75.8852 PRESSURE: 2234600 -11975 418.925 154.857 418.925 -11721.2 -113.115 170.492 -106.653 -13711.8 GPRESSURE: 2234600 222.267 27.9988 43.694 125.049 249.562 -135.837 -14.2052 -93.2574 -1279.28 PRESSAVG: 2234600 504.569 103.21 -59.0207 103.21 628.349 54.032 -42.5724 55.6662 -1138.42 GPRESSAVG: 2234600 498.786 117.762 -53.6986 93.1738 621.276 57.6518 -59.9431 51.2599 -1148.32 ENERGY: 2234600 6504.8135 12223.8599 5031.3052 261.7719 -113502.7718 1142.2925 2.1106 0.0000 35117.0816 -53219.5366 307.6740 -88336.6182 -53030.1282 309.1921 -12469.3195 -269.1516 455140.0382 -1.8351 -9.4191 SMD 2234700 -17.7412 -5.01423 -17.1606 0 -0 66.549 PRESSURE: 2234700 -11241.6 -26.3534 -298.653 -26.3534 -11130.4 -64.8776 -293.176 -62.9316 -13313.2 GPRESSURE: 2234700 1058.52 -338.299 -293.331 -215.077 1132.67 -77.4687 -143.553 -50.3817 -917.821 PRESSAVG: 2234700 502.255 48.1739 -69.9169 48.1739 660.286 -81.9903 -56.2414 -80.2001 -1082.76 GPRESSAVG: 2234700 501.273 38.9408 -61.5472 43.6244 665.96 -78.9729 -55.096 -85.4749 -1078.8 ENERGY: 2234700 6418.0748 12123.9850 4988.2403 266.9066 -113866.2260 1454.6057 0.9616 0.0000 35383.1865 -53230.2655 310.0055 -88613.4520 -53041.6606 308.7418 -11895.0845 424.4559 453678.2835 26.5928 29.4764 SMD 2234800 -17.5121 -4.96866 -17.1173 0 -0 51.1741 PRESSURE: 2234800 -11820.7 83.9754 -410.607 83.9754 -11689.5 71.2427 -395.7 70.0108 -13584.4 GPRESSURE: 2234800 348.821 191.696 -380.916 209.507 392.336 69.3368 -197.855 -63.8713 -1509.49 PRESSAVG: 2234800 628.651 50.4416 -159.559 50.4416 581.921 147.504 -144.621 142.634 -1284.42 GPRESSAVG: 2234800 635.788 50.1096 -168.62 54.1027 586.309 143.464 -136.34 153.512 -1281.64 ENERGY: 2234800 6372.9035 12207.8949 5024.7332 268.3283 -113517.2988 1198.0954 2.4190 0.0000 35223.5397 -53219.3848 308.6067 -88442.9245 -53034.7228 309.5508 -12364.8565 -256.1114 455723.8340 -24.6171 -19.8468 SMD 2234900 -17.3148 -4.7248 -17.1229 0 -0 52.7688 PRESSURE: 2234900 -11775.5 -121.95 -421.459 -121.95 -12187.7 -195.207 -407.317 -183.287 -13784.8 GPRESSURE: 2234900 571.06 -126.81 -117.974 33.7065 166.629 -163.855 -141.464 -155.215 -1659.26 PRESSAVG: 2234900 593.031 43.8038 -84.8149 43.8038 655.384 -75.0529 -70.1393 -67.8855 -1288.04 GPRESSAVG: 2234900 596.524 47.2525 -75.9243 42.8625 655.488 -72.0877 -72.0586 -71.4001 -1291.38 ENERGY: 2234900 6487.8574 12181.7772 4959.1794 245.3326 -113673.8228 1302.2030 2.0963 0.0000 35218.9705 -53276.4063 308.5667 -88495.3768 -53091.5648 308.7029 -12582.6966 -307.1917 456159.5380 -13.2091 -13.1238 SMD 2235000 -17.2936 -5.00533 -16.781 0 0 -66.3597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2235000 -11655.3 276.507 -81.304 276.507 -11532 -321.002 -66.6827 -309.832 -13527.4 GPRESSURE: 2235000 612.103 117.108 -100.885 108.416 938.724 -99.4811 52.32 -206.088 -1214.13 PRESSAVG: 2235000 661.174 25.3992 -18.8612 25.3992 504.059 -18.0921 -3.70018 -5.26701 -1148.25 GPRESSAVG: 2235000 661.693 16.965 -33.8527 36.5687 502.247 -12.2169 -2.29706 -16.2646 -1144.56 TIMING: 2235000 CPU: 22382.9, 0.0228546/step Wall: 22382.9, 0.0228546/step, 31.8949 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2235000 6380.7667 12253.7972 5016.9086 268.9232 -113648.3630 1209.0816 2.4390 0.0000 35190.9386 -53325.5081 308.3211 -88516.4467 -53137.5482 308.1778 -12238.2215 112.2308 455231.3436 5.6601 6.4588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2235000 WRITING COORDINATES TO DCD FILE AT STEP 2235000 WRITING COORDINATES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART VELOCITIES SMD 2235100 -17.2009 -5.22718 -16.7234 0 0 -86.7202 PRESSURE: 2235100 -10674.5 614.546 105.371 614.546 -11317.4 -22.6875 122.324 -17.3882 -13385.7 GPRESSURE: 2235100 1262.75 295.577 52.5518 286.84 1097.98 85.3627 104.768 -101.849 -1106.24 PRESSAVG: 2235100 697.928 35.5585 -53.7082 35.5585 597.859 21.3248 -35.4169 26.0565 -1358.27 GPRESSAVG: 2235100 688.564 45.2601 -46.9611 23.0099 602.792 23.7109 -42.2164 32.3568 -1354.74 ENERGY: 2235100 6376.4071 12211.2392 4945.4188 241.7497 -113904.7918 1439.3914 1.7182 0.0000 35342.0742 -53346.7932 309.6453 -88688.8674 -53162.6577 308.9912 -11792.5450 418.1653 454843.9416 -20.8273 -21.1289 SMD 2235200 -17.6687 -5.04319 -17.6533 0 -0 235.986 PRESSURE: 2235200 -11993.6 -95.3203 200.957 -95.3203 -12321.1 200.8 213.488 205.535 -13841.4 GPRESSURE: 2235200 372.53 -4.18769 -70.9198 -305.318 105.448 184.532 31.9094 -80.1006 -1482.75 PRESSAVG: 2235200 609.658 11.755 -31.2647 11.755 572.969 -65.5559 -16.8959 -58.8191 -1187.85 GPRESSAVG: 2235200 617.23 11.2608 -40.5588 3.87614 558.908 -70.175 -8.63154 -61.8498 -1192.59 ENERGY: 2235200 6446.6912 12192.8798 5016.4715 249.7149 -113365.9686 1113.4633 2.3659 0.0000 35017.4472 -53326.9348 306.8011 -88344.3820 -53143.2189 309.0094 -12718.7065 -334.9245 455194.8641 -1.7425 -5.4841 LDB: ============= START OF LOAD BALANCING ============== 22395.2 LDB: ============== END OF LOAD BALANCING =============== 22395.2 SMD 2235300 -17.5942 -4.90952 -18.0413 0 -0 370.441 PRESSURE: 2235300 -11455.4 9.14206 326.868 9.14206 -11569.6 -53.3019 330.405 -45.7742 -12753.2 GPRESSURE: 2235300 774.764 -173.82 46.36 -124.388 700.039 31.05 126.014 -53.0365 -719.874 PRESSAVG: 2235300 621.781 109.983 -43.215 109.983 450.084 35.7167 -31.1179 36.8377 -1176.67 GPRESSAVG: 2235300 617.705 98.0586 -39.2205 115.202 456.6 32.7737 -33.9414 40.0948 -1177.85 ENERGY: 2235300 6325.7978 12185.6130 4989.8318 238.1380 -113250.0030 1106.2323 1.6554 0.0000 35138.0684 -53264.6663 307.8579 -88402.7348 -53079.7847 307.8170 -11926.0999 251.6428 454619.4119 -34.9340 -34.5156 LDB: ============= START OF LOAD BALANCING ============== 22397.4 LDB: TIME 22397.4 LOAD: AVG 1.50602 MAX 1.54398 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22321 LDB: TIME 22397.4 LOAD: AVG 1.50602 MAX 1.54398 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22321 LDB: ============== END OF LOAD BALANCING =============== 22397.5 SMD 2235400 -16.9487 -5.0048 -17.1191 0 -0 49.7175 PRESSURE: 2235400 -11557.8 200.2 131.306 200.2 -11350.9 -27.505 136.232 -34.2877 -12906.9 GPRESSURE: 2235400 786.355 -32.2541 73.9942 -116.331 790.706 -83.0391 46.5335 -46.5874 -927.269 PRESSAVG: 2235400 701.948 -23.9713 17.0068 -23.9713 588.57 27.2576 23.1133 29.6349 -1188.13 GPRESSAVG: 2235400 701 -7.76846 18.5125 -20.9626 590.16 24.8 29.9613 32.2988 -1188.13 ENERGY: 2235400 6320.4823 12280.6354 4958.8118 269.4691 -113584.9984 1266.7319 1.0917 0.0000 35146.6207 -53341.1555 307.9328 -88487.7762 -53158.3648 308.3416 -11938.5353 216.5973 454139.3986 34.1302 34.3451 SMD 2235500 -16.8837 -5.11739 -16.2981 0 0 -235.839 PRESSURE: 2235500 -12811.7 -94.8621 -63.3664 -94.8621 -11888.5 -110.244 -45.7379 -106.746 -13726.4 GPRESSURE: 2235500 -117.311 -183.375 -90.4247 -77.3727 232.33 -26.2426 -50.9816 -210.162 -1617.92 PRESSAVG: 2235500 563.531 -31.0197 3.53923 -31.0197 495.539 -122.692 14.5875 -124.611 -1180.22 GPRESSAVG: 2235500 564.665 -43.9063 2.66329 -25.1458 514.091 -117.876 18.9175 -128.09 -1180.29 ENERGY: 2235500 6430.0674 12343.1157 4961.6150 250.9334 -113291.4310 993.0287 1.8912 0.0000 34947.3845 -53363.3951 306.1872 -88310.7796 -53176.0483 308.6060 -12808.8991 -500.9686 455402.1321 -40.3846 -33.8454 SMD 2235600 -17.3203 -4.89197 -16.5514 0 0 -148.215 PRESSURE: 2235600 -12216.6 464.778 263.217 464.778 -11376.7 98.6766 278.589 94.9205 -13202.8 GPRESSURE: 2235600 192.615 321.261 87.9746 78.258 817.668 -25.7184 292.499 -4.23763 -1353.31 PRESSAVG: 2235600 408.844 29.7131 -35.2119 29.7131 705.872 -37.6723 -17.8718 -38.1718 -1078.65 GPRESSAVG: 2235600 410.959 33.899 -29.7863 28.6872 700.929 -33.9349 -27.6504 -35.2104 -1086.99 ENERGY: 2235600 6408.8890 12310.2331 5025.3570 259.7307 -113692.0994 1143.8878 1.5128 0.0000 35175.0851 -53367.4040 308.1822 -88542.4891 -53189.8318 308.5674 -12265.3559 -114.3420 455307.6494 12.0230 8.2994 SMD 2235700 -17.5758 -4.49936 -17.3558 0 -0 130.914 PRESSURE: 2235700 -11901.8 123.546 -206.478 123.546 -12342 -75.3189 -171.859 -97.3821 -13180.7 GPRESSURE: 2235700 500.666 124.805 -28.9383 109.657 164.58 39.2188 -67.1792 100.733 -1342.19 PRESSAVG: 2235700 366.271 108.124 11.2517 108.124 618.963 -44.0506 37.0346 -54.929 -1096.32 GPRESSAVG: 2235700 356.436 104.337 5.60001 110.414 616.616 -54.5736 47.0007 -52.7729 -1091.52 ENERGY: 2235700 6409.9406 12247.7132 4983.7107 262.4002 -113589.4497 1296.0835 1.5426 0.0000 35125.7078 -53262.3510 307.7496 -88388.0588 -53080.7291 308.5153 -12474.8364 -225.6468 455182.9331 -37.0296 -39.4899 SMD 2235800 -17.3153 -4.87997 -17.6964 0 -0 248.866 PRESSURE: 2235800 -12058 -93.4803 291.258 -93.4803 -12054.1 -143.677 293.959 -141.356 -13220 GPRESSURE: 2235800 397.661 -5.34168 162.07 -10.2193 424.207 151.54 243.979 -26.6973 -1052.03 PRESSAVG: 2235800 509.461 47.3319 -64.0226 47.3319 585.194 -161.72 -57.9905 -168.189 -1161.94 GPRESSAVG: 2235800 515.254 52.7558 -66.628 44.3642 584.986 -152.957 -65.415 -166.363 -1157.14 ENERGY: 2235800 6329.0579 12346.3136 5038.1387 247.3958 -113839.9646 1401.7676 1.1052 0.0000 35259.8519 -53216.3338 308.9249 -88476.1857 -53032.1617 309.0826 -12444.0380 -76.7206 454907.2403 -22.4280 -18.9661 SMD 2235900 -17.3186 -5.76953 -17.6844 0 -0 244.372 PRESSURE: 2235900 -11283.4 203.844 -164.791 203.844 -11299.1 -88.2627 -156.962 -76.5748 -13539 GPRESSURE: 2235900 830.07 344.759 -179.256 141.422 1115.16 -31.6322 17.9984 68.8602 -920.213 PRESSAVG: 2235900 557.324 -46.7323 67.9615 -46.7323 632.511 -59.7337 74.0446 -49.7163 -1159.51 GPRESSAVG: 2235900 551.657 -45.2749 71.5782 -46.4698 617.568 -60.5974 81.3945 -45.906 -1153.68 ENERGY: 2235900 6327.2892 12183.2345 4999.9738 246.6420 -113887.7751 1334.4651 2.1762 0.0000 35554.9305 -53239.0638 311.5102 -88793.9943 -53048.9648 309.3891 -12040.5006 341.6730 453641.4665 10.1073 5.1812 SMD 2236000 -17.01 -5.99864 -17.3447 0 -0 126.003 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2236000 -11809.5 289.57 -186.913 289.57 -11111.1 -168.687 -178.626 -152.835 -13364.3 GPRESSURE: 2236000 640.049 180.092 -135.526 135.776 965.322 -213.148 22.5976 -26.7143 -945.568 PRESSAVG: 2236000 521.65 56.686 -26.7247 56.686 735.563 -139.49 -21.1862 -123.902 -1235.28 GPRESSAVG: 2236000 524.728 58.0062 -31.9362 53.3837 741.174 -145.139 -31.2353 -122.883 -1237.15 TIMING: 2236000 CPU: 22405.8, 0.0228523/step Wall: 22405.8, 0.0228523/step, 31.8853 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2236000 6482.7301 12353.2213 5029.8958 255.3316 -113753.4966 1261.9895 1.4356 0.0000 35186.9417 -53181.9510 308.2861 -88368.8927 -52997.9135 309.8313 -12094.9557 219.9343 454694.9155 7.3110 9.5856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2236000 WRITING COORDINATES TO DCD FILE AT STEP 2236000 WRITING COORDINATES TO RESTART FILE AT STEP 2236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2236000 FINISHED WRITING RESTART VELOCITIES SMD 2236100 -16.5456 -5.26662 -16.8766 0 0 -36.9708 PRESSURE: 2236100 -12164.4 -154.676 -462.981 -154.676 -12335.5 35.2568 -453.805 39.757 -13938.9 GPRESSURE: 2236100 284.031 -96.4509 -348.754 -221.836 212.707 -37.9059 -107.371 74.3529 -1520.04 PRESSAVG: 2236100 483.41 -8.72926 -84.84 -8.72926 750.691 -89.6995 -75.0061 -81.1048 -1266.26 GPRESSAVG: 2236100 498.233 -10.6978 -84.1342 -4.64713 748.234 -88.5954 -63.3878 -88.6706 -1271.9 ENERGY: 2236100 6478.7754 12211.4373 5017.7701 262.1166 -113470.4996 1199.7343 0.9507 0.0000 35160.7235 -53138.9916 308.0564 -88299.7151 -52953.9481 309.7625 -12812.9537 -341.0995 454997.6987 -10.7209 -8.4789 SMD 2236200 -17.0858 -4.86165 -16.7549 0 0 -79.5884 PRESSURE: 2236200 -11860.5 269.985 169.264 269.985 -11664.6 -88.3054 178.812 -87.0598 -13887.5 GPRESSURE: 2236200 568.646 210.585 114.724 22.2835 643.318 -107.394 7.89894 -212.341 -1554.95 PRESSAVG: 2236200 727.099 51.7063 62.355 51.7063 620.327 -113.817 71.1766 -113.344 -1272.55 GPRESSAVG: 2236200 717.353 52.1785 72.2992 43.8615 615.213 -109.242 59.3456 -117.311 -1265.58 ENERGY: 2236200 6376.4524 12326.2143 5005.0782 264.0820 -113704.8223 1229.4997 2.2586 0.0000 35400.9398 -53100.2973 310.1610 -88501.2371 -52910.8492 309.9783 -12470.8665 -114.3279 454707.1021 24.9577 22.3299 SMD 2236300 -17.5358 -5.05384 -16.9475 0 0 -13.0269 PRESSURE: 2236300 -11428.5 123.822 504.226 123.822 -11122.6 -128.813 512.262 -125.735 -12919.3 GPRESSURE: 2236300 921.814 95.2439 46.8865 135.171 776.963 -333.144 224.025 -278.503 -965.556 PRESSAVG: 2236300 570.688 52.9464 64.1237 52.9464 757.005 -153.253 89.039 -159.69 -1433.05 GPRESSAVG: 2236300 558.37 57.3651 53.5747 59.1972 759.048 -165.911 93.4345 -173.604 -1430.26 ENERGY: 2236300 6277.4320 12205.7372 5114.2050 259.2980 -113642.5501 1381.8980 3.3614 0.0000 35284.7182 -53115.9003 309.1428 -88400.6185 -52932.6232 309.7188 -11823.4826 244.4074 454207.4829 -35.1193 -37.6133 SMD 2236400 -16.7369 -5.18586 -17.3204 0 -0 116.154 PRESSURE: 2236400 -11248.8 -45.5365 508.288 -45.5365 -11251.2 147.631 517.924 154.062 -13477 GPRESSURE: 2236400 1094.59 -25.2862 306.421 121.491 1010.42 13.5299 211.301 234.601 -1054.24 PRESSAVG: 2236400 588.461 40.774 62.2077 40.774 585.239 -96.4089 72.0728 -90.633 -1234.2 GPRESSAVG: 2236400 597.097 41.011 69.5594 32.4349 589.321 -99.6127 80.5195 -73.4899 -1240.79 ENERGY: 2236400 6483.6080 12186.6131 4964.1507 236.0398 -113618.5375 1327.5772 2.4408 0.0000 35223.8319 -53194.2759 308.6093 -88418.1078 -53008.3115 309.7236 -11992.3198 350.2569 454697.1433 -20.1678 -18.1246 SMD 2236500 -16.7491 -5.65856 -17.4471 0 -0 159.838 PRESSURE: 2236500 -11234.4 -427.236 617.168 -427.236 -11677.6 -38.5172 634.727 -34.2279 -13933 GPRESSURE: 2236500 892.704 -192.662 272.051 -277.968 671.067 -72.0353 282.127 -27.0895 -1317.99 PRESSAVG: 2236500 724.693 -124.121 216.625 -124.121 720.373 -193.738 229.525 -188.798 -1296.07 GPRESSAVG: 2236500 726.516 -129.49 219.416 -111.614 713.217 -180.692 216.956 -192.526 -1294.56 ENERGY: 2236500 6407.1017 12300.4962 4975.0134 255.6145 -113761.6618 1352.8871 2.5587 0.0000 35238.8392 -53229.1510 308.7408 -88467.9902 -53044.2399 309.6988 -12281.6246 81.9266 455351.6634 49.6658 48.3921 SMD 2236600 -17.0951 -5.60993 -16.9083 0 0 -27.6724 PRESSURE: 2236600 -11892.8 -492.38 173.062 -492.38 -11611.9 -242.534 191.864 -248.027 -13705.2 GPRESSURE: 2236600 613.837 -289.852 -7.83076 -268.183 625.061 -224.685 179.092 -421.015 -1244.71 PRESSAVG: 2236600 628.498 -21.2194 47.6496 -21.2194 526.817 -210.531 66.5282 -210.937 -1229.34 GPRESSAVG: 2236600 629.808 -22.5201 47.1646 -26.1888 530.995 -211.576 60.9556 -205.403 -1235.38 ENERGY: 2236600 6323.3890 12286.4366 4958.3039 267.7650 -113391.8472 1196.5481 2.0559 0.0000 35125.7660 -53231.5827 307.7501 -88357.3487 -53039.1042 309.1401 -12403.2817 -1.9386 455702.3437 -24.6767 -24.8582 SMD 2236700 -16.9937 -5.54053 -16.4292 0 0 -194.487 PRESSURE: 2236700 -11298.8 103.577 135.181 103.577 -10900.9 -133.525 160.097 -131.062 -13740.7 GPRESSURE: 2236700 836.079 57.4847 64.4841 13.4256 902.822 -36.341 1.63983 -129.14 -1318.05 PRESSAVG: 2236700 704.465 72.7342 70.7281 72.7342 675.025 -41.4328 91.7822 -42.9337 -1353.18 GPRESSAVG: 2236700 700.511 75.183 65.3061 66.9567 673.651 -43.983 98.317 -42.9773 -1348.6 ENERGY: 2236700 6344.0819 12213.9214 4990.7038 223.4057 -113589.4566 1253.6496 3.3330 0.0000 35351.9360 -53208.4253 309.7317 -88560.3612 -53019.2915 309.3221 -11980.1649 140.2824 455709.5075 8.7689 8.5204 SMD 2236800 -17.1022 -5.11105 -16.883 0 0 -37.1781 PRESSURE: 2236800 -11077.4 34.1823 -346.871 34.1823 -11121.9 -56.1446 -325.504 -48.2834 -12842.9 GPRESSURE: 2236800 815.563 85.7456 -245.831 -4.67018 869.48 -55.6413 -229.381 -12.4308 -1036.26 PRESSAVG: 2236800 613.84 54.4243 88.777 54.4243 635.592 -133.058 109.098 -126.816 -1301.12 GPRESSAVG: 2236800 605.495 55.7034 88.466 54.0741 633.532 -124.928 115.901 -134.925 -1305.89 ENERGY: 2236800 6366.4215 12254.5323 4973.4665 230.4538 -113326.5710 1375.6598 2.3569 0.0000 34985.5841 -53138.0960 306.5219 -88123.6801 -52961.0465 308.8095 -11680.7046 216.2617 455920.2428 -17.2302 -22.2881 SMD 2236900 -17.1674 -5.19296 -17.5218 0 -0 184.396 PRESSURE: 2236900 -11881.3 -132.759 190.211 -132.759 -11241.2 -80.2545 205.149 -77.735 -12783.8 GPRESSURE: 2236900 685.988 14.4529 110.698 19.4012 949.903 98.3064 160.439 -47.8911 -801.917 PRESSAVG: 2236900 545.181 -64.4659 38.7822 -64.4659 602.689 -84.5573 59.7643 -79.4115 -1260.98 GPRESSAVG: 2236900 561.621 -69.0642 42.9695 -55.0757 609.574 -94.2747 57.839 -75.1528 -1265.37 ENERGY: 2236900 6436.0765 12251.9527 4988.3091 254.4430 -113608.1766 1511.4444 1.8944 0.0000 35080.4947 -53083.5617 307.3535 -88164.0565 -52901.4579 308.6495 -11968.7596 277.9914 455184.3400 -37.7034 -31.3934 SMD 2237000 -17.3925 -5.37194 -17.8263 0 -0 289.84 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2237000 -12440.6 -13.7636 -183.843 -13.7636 -11221.4 82.5269 -172.612 85.9516 -13791.2 GPRESSURE: 2237000 -54.247 -41.8442 -23.6395 -28.9683 681.44 139.105 129.021 -124.186 -1777.04 PRESSAVG: 2237000 547.716 -27.3632 26.563 -27.3632 741.96 -106.884 39.3789 -102.16 -1220.19 GPRESSAVG: 2237000 541.441 -24.1878 24.3357 -28.1386 740.417 -105.725 30.4368 -101.286 -1209.17 TIMING: 2237000 CPU: 22428.7, 0.0228765/step Wall: 22428.7, 0.0228765/step, 31.9127 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2237000 6425.8752 12257.9890 5023.1160 245.1691 -113289.0267 1077.4064 1.3276 0.0000 35232.7526 -53025.3907 308.6875 -88258.1433 -52840.4303 309.1418 -12484.3977 -383.2818 455695.0004 23.1633 24.2284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2237000 WRITING COORDINATES TO DCD FILE AT STEP 2237000 WRITING COORDINATES TO RESTART FILE AT STEP 2237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2237000 FINISHED WRITING RESTART VELOCITIES SMD 2237100 -17.0501 -5.75568 -17.2328 0 -0 83.3154 PRESSURE: 2237100 -11539.3 -431.414 200.692 -431.414 -11639.2 -68.6693 221.505 -64.3828 -13203.8 GPRESSURE: 2237100 557.752 -500.963 231.137 -382.797 746.712 -4.41956 257.665 64.6031 -1091.45 PRESSAVG: 2237100 548.839 -56.4656 -9.38585 -56.4656 659.008 -181.669 7.11894 -179.088 -1209.57 GPRESSAVG: 2237100 550.778 -59.6562 -1.43982 -51.927 660.427 -179.952 7.75318 -183.05 -1208.78 ENERGY: 2237100 6366.1198 12262.6159 4993.4231 229.8986 -113652.2631 1272.2601 2.1104 0.0000 35547.2457 -52978.5896 311.4429 -88525.8353 -52784.3583 310.1425 -12127.4313 71.0044 453546.1719 -0.5740 0.8096 SMD 2237200 -16.7736 -6.15785 -16.6467 0 0 -120.665 PRESSURE: 2237200 -11487.1 -149.781 349.709 -149.781 -11623.8 -353.68 375.392 -354.144 -13534 GPRESSURE: 2237200 814.403 -41.4348 447.184 -55.4526 571.396 -313.02 294.173 -290.532 -1230.37 PRESSAVG: 2237200 585.18 -56.316 -2.68509 -56.316 638.064 -210.998 20.3415 -209.201 -1154.94 GPRESSAVG: 2237200 583.533 -53.113 -9.06904 -58.5655 637.402 -212.349 24.1949 -205.749 -1155.6 ENERGY: 2237200 6368.9457 12303.0022 4983.1496 257.1891 -113440.4682 1108.7516 2.2373 0.0000 35352.6537 -53064.5389 309.7380 -88417.1926 -52877.0078 310.8166 -12214.9823 51.8087 454059.9881 22.7680 21.7774 SMD 2237300 -16.4849 -6.06565 -16.6849 0 0 -107.734 PRESSURE: 2237300 -11743.3 -198.732 190.715 -198.732 -12080.3 -249.584 210.119 -245.059 -13585.6 GPRESSURE: 2237300 635.994 -133.922 16.4752 -142.865 696.161 -147.765 47.6936 -62.7148 -1244.83 PRESSAVG: 2237300 506.191 -87.1637 45.8568 -87.1637 733.763 -62.5419 70.6067 -60.0871 -1243.37 GPRESSAVG: 2237300 510.544 -82.6435 54.638 -89.7136 729.698 -64.6575 68.5896 -63.9356 -1248.02 ENERGY: 2237300 6437.5300 12269.2446 4921.8985 268.5603 -113789.3786 1284.7820 2.7253 0.0000 35462.1560 -53142.4818 310.6974 -88604.6378 -52956.7068 310.2059 -12469.7462 29.1087 453816.3819 -1.1384 -2.5928 SMD 2237400 -16.5203 -6.03235 -17.0711 0 -0 26.0743 PRESSURE: 2237400 -11949 -285.55 6.0303 -285.55 -11590.9 -534.319 26.1504 -526.883 -13362.7 GPRESSURE: 2237400 583.363 150.568 -44.1953 105.836 863.053 -403.114 -121.767 -279.462 -973.68 PRESSAVG: 2237400 617.01 -65.788 48.546 -65.788 708.498 -158.447 68.6154 -151.84 -1357.21 GPRESSAVG: 2237400 609.864 -75.413 32.5027 -72.6152 706.949 -142.04 70.8821 -143.287 -1356.15 ENERGY: 2237400 6466.6565 12329.7357 4998.2677 249.4710 -113572.3622 1095.1738 3.4600 0.0000 35333.8129 -53095.7847 309.5729 -88429.5975 -52909.6096 310.1721 -12300.8404 157.5786 454633.5001 -10.5682 -13.1122 SMD 2237500 -16.8506 -6.457 -17.0913 0 -0 32.7603 PRESSURE: 2237500 -12136.5 -539.9 -2.5097 -539.9 -11505.7 -151.124 13.7799 -140.749 -13138.7 GPRESSURE: 2237500 513.534 -250.245 13.1586 -251.477 730.907 -22.1663 150.299 -146.895 -1095.51 PRESSAVG: 2237500 587.419 -30.6925 -39.6231 -30.6925 660.999 -167.409 -22.1787 -156.084 -1264.37 GPRESSAVG: 2237500 585.659 -27.2115 -32.8521 -31.2037 663.92 -181.32 -22.3451 -160.37 -1260.52 ENERGY: 2237500 6398.7239 12357.2420 5081.4423 252.1038 -113595.8911 1214.2556 2.3971 0.0000 35218.7640 -53070.9624 308.5649 -88289.7264 -52890.3806 310.0963 -12260.3068 49.6432 454947.3480 -5.3188 -3.6459 SMD 2237600 -16.7895 -6.56706 -16.8217 0 0 -61.2321 PRESSURE: 2237600 -10809.7 -576.044 -103.114 -576.044 -11614.8 -336.828 -86.4541 -328.621 -13331.7 GPRESSURE: 2237600 1288.81 -231.204 -70.1211 -171.255 623.85 -244.957 85.5973 -47.637 -1166.28 PRESSAVG: 2237600 469.16 -136.556 -42.843 -136.556 628.835 -182.462 -26.4523 -173.45 -1086.88 GPRESSAVG: 2237600 473.73 -138.453 -35.7375 -131.712 620.543 -183.185 -32.1069 -173.931 -1085.04 ENERGY: 2237600 6336.8510 12323.4946 5030.2587 241.2702 -113342.8661 1207.2941 1.3260 0.0000 35120.5113 -53081.8601 307.7041 -88202.3714 -52889.5658 309.3549 -11918.7241 248.7929 455224.5563 3.7033 3.0778 SMD 2237700 -16.4557 -5.95112 -16.6668 0 0 -115.405 PRESSURE: 2237700 -12046.3 -114.269 -153.025 -114.269 -11591.4 -398.701 -134.445 -403.166 -13096.9 GPRESSURE: 2237700 356.82 197.344 -85.7399 137.152 571.916 -167.9 -168.904 -228.843 -890.744 PRESSAVG: 2237700 707.998 -44.8096 -24.0742 -44.8096 476.952 -147.642 -6.08546 -143.445 -1221.23 GPRESSAVG: 2237700 703.857 -42.6497 -34.2285 -41.4438 488.724 -148.108 0.0561486 -140.197 -1219.99 ENERGY: 2237700 6367.6539 12377.3732 5039.7454 247.8666 -113566.8231 1045.4278 1.3627 0.0000 35301.7475 -53185.6461 309.2920 -88487.3936 -52997.3595 309.2399 -12244.8677 12.6641 453033.5450 -12.0927 -9.1348 SMD 2237800 -17.1386 -5.1908 -17.3067 0 -0 106.538 PRESSURE: 2237800 -11788.9 -192.587 -1.7674 -192.587 -11785 -236.191 14.6458 -247.178 -13778.7 GPRESSURE: 2237800 296.426 -148.138 -120.437 -194.729 215.583 -197.898 28.2145 -214.623 -1687.97 PRESSAVG: 2237800 551.86 11.8135 -20.2511 11.8135 632.342 -186.101 -1.74145 -193.758 -1159.25 GPRESSAVG: 2237800 551.026 9.49918 -18.2128 -0.14267 635.531 -172.028 -10.2875 -204.338 -1162.64 ENERGY: 2237800 6401.3312 12194.6266 5031.4870 239.9339 -113270.5374 1028.2801 2.2714 0.0000 35182.5062 -53190.1009 308.2472 -88372.6071 -53006.4024 309.3773 -12450.8833 -391.9881 454456.1622 8.3187 7.9738 SMD 2237900 -17.3268 -5.06357 -16.9576 0 0 -15.0701 PRESSURE: 2237900 -11260.7 -322.381 -117.188 -322.381 -11237 -576.033 -103.667 -579.478 -12913.3 GPRESSURE: 2237900 1163.12 -172.215 -204.663 -382.307 1312.2 -396.012 -69.5371 -465.087 -765.186 PRESSAVG: 2237900 672.921 -57.7257 -40.3876 -57.7257 685.241 -181.75 -26.0238 -187.63 -1272.59 GPRESSAVG: 2237900 673.071 -54.2476 -44.4852 -53.9646 683.484 -190.71 -9.0837 -182.667 -1270.29 ENERGY: 2237900 6371.2794 12159.2022 5038.8258 244.2153 -113885.2658 1583.8169 1.8565 0.0000 35310.6053 -53175.4643 309.3696 -88486.0697 -52988.7031 309.3771 -11803.6555 570.0461 452614.0825 28.5252 28.7565 SMD 2238000 -17.0907 -4.98342 -16.8605 0 0 -49.1537 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2238000 -12090.8 17.8232 -96.8268 17.8232 -12373.9 -573.497 -85.6146 -567.767 -13672.5 GPRESSURE: 2238000 122.777 292.19 -32.3538 50.5173 168.203 -302.8 -41.5387 -247.99 -1364.77 PRESSAVG: 2238000 607.274 -58.8107 43.6055 -58.8107 588.651 -222.081 56.1687 -222.566 -1191.47 GPRESSAVG: 2238000 601.199 -51.8221 47.2487 -61.3508 590.891 -216.705 50.5125 -225.343 -1196.86 TIMING: 2238000 CPU: 22451.6, 0.0228889/step Wall: 22451.6, 0.0228889/step, 31.9237 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2238000 6309.1855 12254.9165 5061.7284 229.7725 -113349.9372 1051.2368 2.1280 0.0000 35264.4158 -53176.5536 308.9649 -88440.9695 -52981.4774 308.9218 -12712.3921 -357.9293 455340.0017 1.4862 -1.5901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2238000 WRITING COORDINATES TO DCD FILE AT STEP 2238000 WRITING COORDINATES TO RESTART FILE AT STEP 2238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2238000 FINISHED WRITING RESTART VELOCITIES SMD 2238100 -16.7653 -5.21445 -17.0971 0 -0 32.7065 PRESSURE: 2238100 -11812.7 245.723 174.687 245.723 -10877.8 -192.448 182.692 -179.805 -13252.3 GPRESSURE: 2238100 545.155 4.76334 252.03 138.18 1353.56 -20.5489 0.898758 -183.787 -859.013 PRESSAVG: 2238100 504.109 -41.104 -32.7841 -41.104 735.94 -153.565 -22.3242 -143.467 -1290.67 GPRESSAVG: 2238100 511.885 -46.0481 -31.2435 -31.4903 720.431 -162.631 -20.5739 -131.812 -1290.69 ENERGY: 2238100 6404.0531 12328.8873 5047.9610 255.2567 -113789.8316 1333.9358 2.3968 0.0000 35217.6458 -53199.6951 308.5551 -88417.3408 -53017.4508 309.5863 -11980.9436 346.5666 453611.6743 -16.8728 -19.4594 SMD 2238200 -16.7798 -5.96691 -17.3546 0 -0 121.801 PRESSURE: 2238200 -11963.5 -200.365 -18.2561 -200.365 -11929 -564.311 -10.0193 -541.969 -14038.1 GPRESSURE: 2238200 283.04 -44.9084 33.1541 -88.6777 270.972 -575.062 -50.0388 -377.307 -1540.75 PRESSAVG: 2238200 585.394 -106.37 -42.1312 -106.37 752.964 -150.13 -36.1026 -133.302 -1303.52 GPRESSAVG: 2238200 582.401 -113.866 -50.4791 -101.833 754.057 -149.831 -39.9873 -134.408 -1303.21 ENERGY: 2238200 6549.5008 12252.3645 5018.6102 253.5787 -113315.5834 1007.1521 2.0903 0.0000 35031.1677 -53201.1190 306.9213 -88232.2867 -53019.4162 308.9775 -12643.5189 -328.9132 454664.5139 11.6120 11.0820 SMD 2238300 -16.9818 -5.86668 -17.8605 0 -0 297.189 PRESSURE: 2238300 -12392.9 256.008 106.465 256.008 -11957.7 -130.857 102.286 -112.4 -13683.2 GPRESSURE: 2238300 179.894 116.259 215.467 236.074 438.559 -59.964 261.523 -14.3705 -1529.68 PRESSAVG: 2238300 491.807 -36.4295 -19.9681 -36.4295 674.278 -190.208 -17.0283 -169.882 -1178.83 GPRESSAVG: 2238300 492.679 -30.4951 -1.93668 -39.6419 679.419 -183.891 -24.3804 -165.461 -1179.11 ENERGY: 2238300 6465.9011 12276.7273 4985.4817 238.9542 -113572.3093 1213.1162 0.8506 0.0000 35245.4096 -53145.8686 308.7984 -88391.2782 -52968.0970 309.2878 -12677.9199 -303.7411 454107.3817 -4.2473 -2.3356 SMD 2238400 -17.0641 -6.12406 -17.1996 0 -0 67.2708 PRESSURE: 2238400 -11796.4 300.289 7.84651 300.289 -11249.6 -214.813 12.4445 -207.725 -13188 GPRESSURE: 2238400 637.755 265.476 0.751118 206.458 807.505 -83.1566 -13.2835 20.1796 -908.843 PRESSAVG: 2238400 623.756 -57.7228 8.71529 -57.7228 654.26 -171.468 6.28145 -157.03 -1266.59 GPRESSAVG: 2238400 628.392 -58.3988 3.27665 -65.3923 650.144 -180.486 14.3702 -159.356 -1270.95 ENERGY: 2238400 6482.0686 12110.7355 5014.8339 248.2404 -113434.4700 1106.1445 0.9414 0.0000 35288.6801 -53182.8258 309.1775 -88471.5059 -52998.2551 309.5212 -12077.9973 178.8058 453939.9461 3.8093 2.5278 SMD 2238500 -16.8318 -5.97078 -16.8402 0 0 -57.9353 PRESSURE: 2238500 -11820.5 -30.7502 673.531 -30.7502 -11598.5 -183.69 679.58 -173.714 -13937.4 GPRESSURE: 2238500 151.88 166.783 264.229 133.653 163.172 -32.851 365.455 148.481 -1903.9 PRESSAVG: 2238500 575.296 -25.3376 176.809 -25.3376 617.514 -120.379 182.23 -112.075 -1183.29 GPRESSAVG: 2238500 565.812 -16.7603 175.685 -24.5313 617.829 -118.865 172.972 -116.268 -1178.45 ENERGY: 2238500 6382.4994 12199.0064 5066.9365 269.5901 -113384.1917 1135.7718 1.8452 0.0000 35172.3912 -53156.1511 308.1586 -88328.5423 -52959.1851 308.7038 -12452.1567 -529.6154 454370.2104 3.1740 1.7287 SMD 2238600 -16.5592 -5.52218 -17.0752 0 -0 23.3477 PRESSURE: 2238600 -11435.5 -302.815 -9.34808 -302.815 -10877.5 -142.435 -7.26453 -127.009 -13230 GPRESSURE: 2238600 752.39 -33.7537 -12.9973 -103.737 954.905 -2.02774 41.0861 -105.47 -1195.26 PRESSAVG: 2238600 596.624 71.5986 143.943 71.5986 689.885 -126.528 147.753 -114.947 -1384.55 GPRESSAVG: 2238600 598.837 65.165 138.591 84.7246 696.597 -116.807 157.364 -126 -1386.88 ENERGY: 2238600 6250.6012 12247.7834 5001.7480 245.3299 -113762.2273 1354.7850 2.1736 0.0000 35359.1909 -53300.6153 309.7952 -88659.8062 -53103.4772 309.5033 -11847.6388 170.6792 453108.0397 -32.6814 -30.4835 SMD 2238700 -16.8737 -5.8344 -16.8185 0 0 -66.1678 PRESSURE: 2238700 -11494.7 -511.69 109.038 -511.69 -11949.6 -414.964 111.777 -403.166 -13799.3 GPRESSURE: 2238700 740.283 -34.5312 -19.4906 -168.505 299.155 -226.039 -56.4956 -131.081 -1609.15 PRESSAVG: 2238700 656.279 -74.4509 169.211 -74.4509 614.779 -23.8659 170.783 -11.2323 -1283.28 GPRESSAVG: 2238700 659.88 -71.6205 176.164 -80.6709 623.845 -28.4692 177.905 -11.1613 -1279.92 ENERGY: 2238700 6373.4944 12266.6697 5037.4632 249.2608 -113445.8452 1061.4717 0.4017 0.0000 35164.1934 -53292.8903 308.0868 -88457.0837 -53104.1590 308.3746 -12414.5490 -189.9029 453852.9285 -4.0735 1.2679 SMD 2238800 -17.1669 -5.88424 -17.1503 0 -0 48.7442 PRESSURE: 2238800 -11632.2 -447.376 40.9191 -447.376 -12278.6 -273.885 43.0332 -271.319 -13509.1 GPRESSURE: 2238800 555.569 22.8359 -7.44871 -121.96 365.572 -217.278 78.6317 -215.693 -1365.79 PRESSAVG: 2238800 614.92 10.8011 133.903 10.8011 624.342 -147.59 136.631 -140.931 -1199.2 GPRESSAVG: 2238800 614.808 8.49555 137.409 3.45216 625.778 -145.744 130.11 -127.241 -1201.7 ENERGY: 2238800 6460.6832 12285.7862 5027.2514 249.1036 -113690.0058 1307.6330 0.9733 0.0000 35111.1349 -53247.4402 307.6219 -88358.5751 -53067.4536 308.8105 -12473.3184 -148.2159 453526.2565 13.3533 12.9616 SMD 2238900 -17.3666 -5.93636 -17.5541 0 -0 188.657 PRESSURE: 2238900 -10976.6 -144.67 84.3143 -144.67 -11773.4 -217.228 85.1721 -213.339 -13413.3 GPRESSURE: 2238900 1284.54 134.727 131.647 106.763 966.49 -378.248 -93.4506 -231.573 -1152.39 PRESSAVG: 2238900 735.949 -74.0132 92.5327 -74.0132 557.882 37.9189 93.2156 41.3331 -1260.49 GPRESSAVG: 2238900 728.823 -63.8336 79.1068 -76.7602 553.548 27.2803 91.0262 34.392 -1249.02 ENERGY: 2238900 6408.7043 12238.5149 5027.8882 240.7234 -113565.5833 1222.4631 0.7317 0.0000 35191.9947 -53234.5629 308.3304 -88426.5576 -53043.5998 309.5011 -12054.4485 366.2131 453840.2191 11.1125 11.1157 SMD 2239000 -17.609 -6.20422 -16.9946 0 0 -6.04864 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2239000 -11991.3 -16.2284 64.7923 -16.2284 -11816.8 115.354 71.2443 121.635 -14082.7 GPRESSURE: 2239000 131.291 24.6541 213.712 115.828 659.759 -94.7367 126.931 123.088 -1679.59 PRESSAVG: 2239000 601.411 -73.015 119.016 -73.015 662.593 -65.947 120.671 -61.1074 -1269.09 GPRESSAVG: 2239000 608.891 -85.0849 129.754 -68.0823 660.257 -67.0033 114.077 -62.0598 -1278.33 TIMING: 2239000 CPU: 22474.5, 0.0229835/step Wall: 22474.5, 0.0229835/step, 32.0493 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2239000 6447.0884 12203.6619 5047.0463 254.4557 -113393.4855 966.5229 0.9073 0.0000 35229.2505 -53244.5525 308.6568 -88473.8030 -53062.1572 308.7315 -12630.2785 -296.1802 454331.0144 -1.6945 -3.0612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2239000 WRITING COORDINATES TO DCD FILE AT STEP 2239000 WRITING COORDINATES TO RESTART FILE AT STEP 2239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2239000 FINISHED WRITING RESTART VELOCITIES SMD 2239100 -17.3181 -6.54059 -16.6288 0 0 -133.476 PRESSURE: 2239100 -11978.9 -301.618 -73.5077 -301.618 -11650.1 296.334 -62.4576 299.403 -13769 GPRESSURE: 2239100 290.905 69.9661 -166.075 -132.73 715.693 149.693 -110.126 53.4862 -1487.16 PRESSAVG: 2239100 541.709 -56.3157 93.1902 -56.3157 689.324 -142.515 102.07 -138.388 -1205.97 GPRESSAVG: 2239100 540.208 -60.2443 77.9384 -57.3264 679.213 -124.765 109.384 -132.807 -1207.15 ENERGY: 2239100 6327.9050 12263.7705 5015.7495 236.0574 -113785.0145 1273.8118 1.1599 0.0000 35279.6740 -53386.8864 309.0986 -88666.5604 -53187.6192 308.6612 -12466.0098 -160.1878 452508.5818 8.3533 4.0910 SMD 2239200 -16.9577 -6.62664 -16.4622 0 0 -191.697 PRESSURE: 2239200 -11910.4 -157.439 482.378 -157.439 -11415.3 -394.87 494.135 -388.922 -13323.4 GPRESSURE: 2239200 542.007 13.3805 289.893 -88.5515 548.555 -142.911 195.381 -192.291 -1208.52 PRESSAVG: 2239200 615.977 -59.27 146.565 -59.27 715.188 -71.3987 157.932 -69.4839 -1307.1 GPRESSAVG: 2239200 620.309 -58.1527 155.831 -58.3582 706.519 -73.1525 155.452 -72.6364 -1302.03 ENERGY: 2239200 6293.2387 12245.9029 5060.5194 223.5045 -113324.6088 1087.6175 1.4258 0.0000 35191.4044 -53220.9954 308.3252 -88412.3998 -53030.2412 308.7463 -12216.3861 -39.3203 453708.6592 8.0202 8.2654 LDB: ============= START OF LOAD BALANCING ============== 22486.7 LDB: ============== END OF LOAD BALANCING =============== 22486.7 SMD 2239300 -16.913 -6.50779 -16.774 0 0 -83.7367 PRESSURE: 2239300 -11791.7 -306.707 229.348 -306.707 -10987 -220.308 245.242 -210.047 -13279.2 GPRESSURE: 2239300 729.203 -25.4755 219.672 -107.04 1052.08 -103.047 8.47363 167.269 -1226.17 PRESSAVG: 2239300 445.327 -80.3523 170.158 -80.3523 619.356 -100.209 186.074 -90.0901 -1063.72 GPRESSAVG: 2239300 453.926 -76.9234 170.665 -77.6087 624.585 -100.585 191.04 -84.0773 -1071.15 ENERGY: 2239300 6388.4494 12205.7338 5038.3101 240.2160 -113634.5229 1075.4182 2.2922 0.0000 35246.4323 -53437.6708 308.8073 -88684.1031 -53254.1927 308.2202 -12019.3079 185.0344 452790.1959 0.3212 2.4543 LDB: ============= START OF LOAD BALANCING ============== 22489 LDB: TIME 22489 LOAD: AVG 1.50406 MAX 1.53384 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22005 LDB: TIME 22489 LOAD: AVG 1.50406 MAX 1.53384 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22005 LDB: ============== END OF LOAD BALANCING =============== 22489 SMD 2239400 -17.2302 -6.17916 -17.1503 0 -0 46.6641 PRESSURE: 2239400 -11628.4 -127.837 115.118 -127.837 -10837.6 -303.702 126.009 -293.632 -12929.5 GPRESSURE: 2239400 819.069 107.049 99.832 215.928 921.957 -115.786 139.956 -156.817 -959.22 PRESSAVG: 2239400 482.043 -64.4542 159.496 -64.4542 714.269 -56.7837 175.135 -45.3585 -1190.99 GPRESSAVG: 2239400 477.287 -66.4728 148.617 -64.0129 719.447 -55.4886 173.55 -55.493 -1188.51 ENERGY: 2239400 6485.1809 12422.0428 5020.7561 260.0098 -113929.6499 1268.5914 1.5542 0.0000 35039.6627 -53431.8521 306.9957 -88471.5148 -53249.7772 308.5385 -11798.5156 260.6020 452700.9654 1.7737 2.7418 SMD 2239500 -17.1392 -6.15121 -17.2477 0 -0 80.1516 PRESSURE: 2239500 -12132.2 -270.984 148.775 -270.984 -11390 -235.994 159.122 -222.174 -13570.6 GPRESSURE: 2239500 519.821 -389.106 223.01 -223.386 758.62 -292.158 64.6086 -39.8673 -1510 PRESSAVG: 2239500 463.647 -44.431 193.814 -44.431 743.707 -10.9261 203.332 2.41258 -1211.82 GPRESSAVG: 2239500 461.943 -42.0108 210.717 -46.9281 748.534 -18.3266 203.861 12.0356 -1208.55 ENERGY: 2239500 6390.6398 12089.2068 5045.4759 253.2900 -113594.6473 1137.6971 2.1678 0.0000 35140.7501 -53535.4198 307.8814 -88676.1698 -53347.8622 308.9122 -12364.2377 -77.1852 453693.2045 -1.4874 0.6422 SMD 2239600 -16.6719 -6.55762 -16.7074 0 0 -107.897 PRESSURE: 2239600 -12269.4 -81.1916 299.413 -81.1916 -12043.7 -171.633 309.774 -154.921 -13392.3 GPRESSURE: 2239600 202.467 -205.175 229.011 -220.471 337.634 -18.4665 194.735 -104.245 -1420.96 PRESSAVG: 2239600 571.83 -145.21 183.56 -145.21 675.647 -162.773 195.566 -147.933 -1118.82 GPRESSAVG: 2239600 571.512 -143.011 178.767 -152.592 668.827 -161.501 186.645 -150.774 -1121.91 ENERGY: 2239600 6354.0353 12236.1829 4980.3252 235.4825 -113683.4072 1157.6403 2.0305 0.0000 35166.7547 -53550.9559 308.1092 -88717.7106 -53361.3660 307.8782 -12568.4623 -293.6210 454487.8189 42.8853 39.4782 SMD 2239700 -16.9811 -6.23664 -16.8037 0 0 -74.8099 PRESSURE: 2239700 -12364.5 118.961 152.24 118.961 -11416.8 -113.847 168.067 -109.787 -12940.2 GPRESSURE: 2239700 448.884 135.197 86.8104 32.082 1047.16 -45.31 133.718 -121.685 -666.057 PRESSAVG: 2239700 544.14 -53.226 160.141 -53.226 724.857 -116.075 172.712 -104.934 -1276.69 GPRESSAVG: 2239700 549.987 -47.6079 161.742 -53.9971 720.622 -122.389 176.54 -95.4706 -1273.95 ENERGY: 2239700 6409.2498 12082.1519 4989.3420 279.5459 -113940.8185 1565.7570 2.4012 0.0000 35154.2454 -53458.1252 307.9996 -88612.3706 -53279.8371 308.1943 -12240.4983 276.6627 453989.9266 -2.5643 -1.1123 SMD 2239800 -17.1632 -6.22448 -17.3056 0 -0 99.2087 PRESSURE: 2239800 -12447.5 86.7564 131.899 86.7564 -12013.6 -277.875 147.841 -267.873 -13244.8 GPRESSURE: 2239800 8.86235 115.019 55.3091 103.769 657.974 -232.744 -35.985 -207.206 -1140.18 PRESSAVG: 2239800 504.166 -114.549 118.91 -114.549 727.807 -176.947 136.246 -169.635 -1141.6 GPRESSAVG: 2239800 491.98 -118.682 120.509 -104.022 735.206 -168.445 136.696 -173.08 -1141.41 ENERGY: 2239800 6461.6781 12218.9336 5004.7090 252.0405 -113331.7251 1004.3320 2.4170 0.0000 34957.4852 -53430.1299 306.2757 -88387.6151 -53248.2099 307.9360 -12568.6670 -157.7803 454445.7741 30.1241 28.5911 SMD 2239900 -17.4648 -5.44876 -17.4231 0 -0 139.704 PRESSURE: 2239900 -11873.3 -324.461 352.239 -324.461 -11813.4 -74.8624 366.476 -62.7541 -13459.2 GPRESSURE: 2239900 514.99 -326.946 173.574 -204.618 600.656 -90.9333 -82.0697 -65.3519 -1257.8 PRESSAVG: 2239900 533.45 31.5169 83.2531 31.5169 604.986 -140.511 98.7457 -127.909 -1188.05 GPRESSAVG: 2239900 530.749 27.048 86.9363 24.7491 602.999 -142.751 102.238 -128.557 -1180.49 ENERGY: 2239900 6416.5751 12328.8927 4990.9534 253.4912 -113755.1105 1188.5040 2.5461 0.0000 35077.4805 -53496.6674 307.3271 -88574.1478 -53311.9197 308.8239 -12381.9790 -47.3841 454289.1517 -16.5390 -15.5808 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2240000 -17.5516 -5.27774 -16.8671 0 0 -53.828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2240000 -11134 -145.945 283.516 -145.945 -12293 153.972 292.473 160.985 -13372.2 GPRESSURE: 2240000 795.94 -53.6712 14.5839 -116.338 -135.105 19.0487 314.8 90.9607 -1090.48 PRESSAVG: 2240000 565.417 -147.698 74.8451 -147.698 652.926 -88.8086 86.2743 -79.4926 -1188.4 GPRESSAVG: 2240000 563.027 -150.124 68.9346 -151.177 657.678 -86.4442 82.9628 -82.5232 -1201.01 TIMING: 2240000 CPU: 22497.5, 0.0229426/step Wall: 22497.5, 0.0229426/step, 31.9858 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240000 6365.0072 12263.4466 5056.1646 257.3394 -113670.5857 1214.4454 2.5021 0.0000 35016.8113 -53494.8691 306.7955 -88511.6804 -53307.9762 308.5572 -12266.3682 -143.2140 455293.5953 9.9794 6.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2240000 WRITING COORDINATES TO DCD FILE AT STEP 2240000 WRITING COORDINATES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART VELOCITIES SMD 2240100 -17.2443 -5.5315 -16.3975 0 0 -217.278 PRESSURE: 2240100 -11239.7 244.225 48.6157 244.225 -11245.1 188.29 59.213 202.387 -13226.3 GPRESSURE: 2240100 781.016 122.038 106.966 -19.8051 1069.49 -54.2381 95.9029 66.5974 -1012.55 PRESSAVG: 2240100 521.286 -70.2138 104.681 -70.2138 626.752 -128.22 115.689 -117.349 -1235.99 GPRESSAVG: 2240100 529.733 -65.4356 101.579 -51.3944 634.896 -136.609 116.375 -123.885 -1231.52 ENERGY: 2240100 6395.5942 12182.7893 4960.1681 224.4856 -113792.2825 1420.3807 2.2013 0.0000 35155.5217 -53451.1416 308.0108 -88606.6633 -53264.7602 307.5368 -11903.7070 279.3169 454464.6880 -29.3171 -22.2977 SMD 2240200 -16.9572 -5.70005 -16.8826 0 0 -49.1327 PRESSURE: 2240200 -11667.9 293.681 282.561 293.681 -12046.3 221.371 288.156 249.127 -13569.8 GPRESSURE: 2240200 615.309 -132.385 302.25 -62.5568 587.867 78.6473 217.854 20.9023 -1429.45 PRESSAVG: 2240200 624.305 -48.2095 112.315 -48.2095 580.876 -62.9593 123.026 -41.3251 -1167.56 GPRESSAVG: 2240200 619.476 -49.5177 105.141 -51.9176 583.91 -62.185 132.497 -37.3699 -1173.16 ENERGY: 2240200 6449.4340 12074.5525 4982.2891 225.9379 -113965.5773 1484.5680 2.6366 0.0000 35225.2411 -53520.9180 308.6217 -88746.1591 -53332.4588 308.7089 -12427.9756 -75.4237 454148.0887 12.5418 10.0759 SMD 2240300 -16.8071 -5.92271 -16.9955 0 0 -10.2326 PRESSURE: 2240300 -11888.7 115.759 194.569 115.759 -11335.3 47.5807 208.107 73.8032 -13351.5 GPRESSURE: 2240300 487.438 -1.96531 226.297 -177.417 1186.77 -94.5871 366.163 -36.1595 -1114.91 PRESSAVG: 2240300 474.036 5.98178 205.52 5.98178 726.627 -18.6476 216.295 5.42817 -1162.68 GPRESSAVG: 2240300 477.008 4.44442 214.701 4.00554 724.271 -13.147 203.253 2.05829 -1161.75 ENERGY: 2240300 6414.3179 12297.8963 5026.5407 276.6900 -113887.7180 1256.7898 3.0817 0.0000 35061.0528 -53551.3488 307.1831 -88612.4016 -53359.4443 308.5632 -12191.8284 186.4343 454466.2721 12.6596 13.1750 SMD 2240400 -16.8055 -6.0234 -17.2966 0 -0 94.0175 PRESSURE: 2240400 -11613.8 64.3668 13.615 64.3668 -11580.5 339.534 22.9226 354.655 -14028.3 GPRESSURE: 2240400 528.798 -27.8117 -62.389 9.13184 686.194 43.9459 26.9668 110.242 -1714.54 PRESSAVG: 2240400 479.18 -61.7745 192.9 -61.7745 757.461 16.1959 204.02 37.2856 -1178.12 GPRESSAVG: 2240400 483.268 -64.3902 191.446 -62.0225 743.522 23.0799 207.501 34.6505 -1165.55 ENERGY: 2240400 6424.8700 12170.9746 4966.7689 258.1279 -113725.3000 1297.4292 2.2169 0.0000 35056.5081 -53548.4044 307.1433 -88604.9125 -53361.2809 307.9108 -12407.5464 -166.5143 454696.7315 19.5078 20.4133 SMD 2240500 -16.7174 -5.45029 -17.3212 0 -0 102.196 PRESSURE: 2240500 -11211.2 -174.473 303.301 -174.473 -11634 53.2857 307.369 67.1547 -13226.1 GPRESSURE: 2240500 851.736 -32.5309 141.365 64.0522 651.063 66.8612 209.503 -112.487 -960.276 PRESSAVG: 2240500 529.179 -31.6173 165.76 -31.6173 623.772 19.5057 173.161 33.4773 -1117.29 GPRESSAVG: 2240500 530.292 -32.0074 169.784 -32.0794 624.647 24.4953 175.451 24.6811 -1134.24 ENERGY: 2240500 6437.9407 12205.9378 4939.4721 251.4698 -113849.8248 1287.5659 2.2000 0.0000 35199.8366 -53525.4020 308.3991 -88725.2386 -53348.7244 307.8515 -12023.7647 180.8410 454687.0372 11.8883 6.9008 SMD 2240600 -16.839 -5.64773 -17.0399 0 -0 4.13772 PRESSURE: 2240600 -11407.8 -308.641 -103.759 -308.641 -11739 194.838 -92.368 206.322 -13058.5 GPRESSURE: 2240600 764.59 -30.0903 -117.575 -101.077 839.437 201.044 -157.89 196.932 -796.064 PRESSAVG: 2240600 586.751 53.8407 139.014 53.8407 658.017 3.71878 146.81 15.5003 -1225.79 GPRESSAVG: 2240600 579.737 57.0752 131.888 60.8068 659.032 -4.6722 147.386 27.6643 -1207.36 ENERGY: 2240600 6427.2839 12377.9248 4966.9689 252.2029 -114247.6548 1410.0982 2.2791 0.0000 35342.5479 -53468.3492 309.6494 -88810.8970 -53284.3194 309.0814 -12068.4111 269.3207 454232.7094 6.3246 10.4688 SMD 2240700 -16.7281 -5.93322 -17.3707 0 -0 118.697 PRESSURE: 2240700 -11817.1 51.0158 560.132 51.0158 -11993.4 86.6156 568.681 101.515 -13438.9 GPRESSURE: 2240700 378.068 -182.345 388.725 -270.1 553.877 -88.1098 437.721 1.95644 -1201.58 PRESSAVG: 2240700 593.726 -22.6809 90.9113 -22.6809 611.148 7.41216 101.934 21.4384 -1163.7 GPRESSAVG: 2240700 595.545 -22.9567 102.44 -31.0284 616.709 2.71308 85.3485 25.468 -1160.58 ENERGY: 2240700 6419.4942 12240.8953 4957.9338 243.1492 -113740.8204 1354.3474 2.0689 0.0000 35068.6262 -53454.3055 307.2495 -88522.9317 -53266.1586 308.6809 -12416.4858 -89.8777 454437.6334 13.7229 17.2232 SMD 2240800 -16.7122 -5.82502 -17.2085 0 -0 62.0246 PRESSURE: 2240800 -12329.1 -119.092 -30.0593 -119.092 -12318.7 -209.406 -25.2504 -208.3 -14175.7 GPRESSURE: 2240800 172.364 -220.792 -75.0687 -61.5448 159.324 -137.637 -28.4244 -60.5058 -1789.94 PRESSAVG: 2240800 643.037 -79.9511 75.4944 -79.9511 694.134 20.8102 80.2308 27.588 -1191.84 GPRESSAVG: 2240800 644.857 -83.5402 62.5412 -84.8934 690.171 25.2743 90.3386 29.3056 -1199.67 ENERGY: 2240800 6575.1813 12241.0325 5006.4587 241.5214 -113749.4603 1152.8219 2.2293 0.0000 35139.2391 -53390.9762 307.8682 -88530.2153 -53207.9845 308.6434 -12941.1317 -486.0848 453984.9659 48.4429 45.1198 SMD 2240900 -17.0987 -5.94853 -17.1828 0 -0 52.7254 PRESSURE: 2240900 -11382.6 60.5658 367.352 60.5658 -11395.8 -203.969 375.079 -203.763 -13168 GPRESSURE: 2240900 799.307 229.117 391.446 195.758 755.732 -132.024 126.22 22.3426 -961.147 PRESSAVG: 2240900 713.542 -59.4269 -5.8489 -59.4269 499.411 31.9308 0.396573 32.358 -1189.24 GPRESSAVG: 2240900 714.333 -61.0225 -1.81909 -55.9813 501.365 20.8522 4.36647 29.2369 -1199.14 ENERGY: 2240900 6491.3522 12376.7686 4978.2571 237.6452 -113894.9536 1261.3380 2.4422 0.0000 35139.1334 -53408.0169 307.8672 -88547.1503 -53224.9164 309.4137 -11982.1182 197.9641 453584.6058 7.9038 5.5182 SMD 2241000 -17.6295 -6.1482 -17.0933 0 -0 21.3032 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2241000 -11706.2 -100.726 -80.8943 -100.726 -11436.2 -156.354 -71.7891 -138.878 -13433.3 GPRESSURE: 2241000 644.89 -215.642 -159.737 -216.52 831 -2.84576 31.0647 91.6801 -1114.02 PRESSAVG: 2241000 565.583 -52.0599 16.6966 -52.0599 558.918 -50.2768 26.1064 -40.86 -1152.44 GPRESSAVG: 2241000 566.986 -55.2149 21.6928 -52.561 555.489 -41.0238 20.1843 -41.7321 -1158.2 TIMING: 2241000 CPU: 22520.4, 0.0229393/step Wall: 22520.4, 0.0229393/step, 31.9749 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2241000 6467.5735 12240.3811 4968.3695 244.9840 -113665.3551 1190.8764 2.4202 0.0000 35170.6104 -53380.1399 308.1430 -88550.7504 -53198.1718 308.5901 -12191.8946 120.6223 454659.4719 -9.3145 -11.9076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2241000 WRITING COORDINATES TO DCD FILE AT STEP 2241000 WRITING COORDINATES TO RESTART FILE AT STEP 2241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2241000 FINISHED WRITING RESTART VELOCITIES SMD 2241100 -17.4623 -6.03986 -16.7882 0 0 -85.0343 PRESSURE: 2241100 -11744.4 44.4991 245.446 44.4991 -11585.8 31.6685 258.48 46.7358 -13744.3 GPRESSURE: 2241100 812.534 222.614 100.083 -5.09665 639.874 -56.7194 -7.30084 -87.0485 -1369.21 PRESSAVG: 2241100 720.42 -19.9278 -2.48868 -19.9278 638.764 -58.6214 10.5726 -42.0752 -1348.28 GPRESSAVG: 2241100 707.18 -14.544 -7.57678 -22.5571 641.985 -58.8749 13.0951 -42.1508 -1332.55 ENERGY: 2241100 6486.1636 12302.5263 4913.6374 230.2277 -113967.3888 1490.0950 2.0541 0.0000 35080.1860 -53462.4986 307.3508 -88542.6847 -53272.8720 308.5364 -12358.1549 27.7334 455078.2575 3.6336 5.5379 SMD 2241200 -17.3998 -5.69913 -17.3801 0 -0 120.248 PRESSURE: 2241200 -12017.5 -136.429 414.201 -136.429 -11255.7 -17.2366 416.638 -15.1016 -13609.3 GPRESSURE: 2241200 487.209 -106.836 114.382 34.8527 651.943 -98.5467 177.653 -59.3689 -1585.51 PRESSAVG: 2241200 604.697 -43.8811 14.3769 -43.8811 699.375 -72.3503 18.1523 -62.1311 -1293.97 GPRESSAVG: 2241200 617.143 -33.3237 6.72805 -42.0415 702.365 -76.6527 26.6474 -53.4733 -1302.21 ENERGY: 2241200 6392.7832 12269.2751 4993.0160 242.7176 -113627.8988 1172.1867 0.6984 0.0000 35144.4366 -53412.7853 307.9137 -88557.2218 -53216.1409 309.1773 -12294.1607 -148.7861 455489.6468 3.3666 5.7671 SMD 2241300 -17.608 -4.9188 -17.3355 0 -0 104.381 PRESSURE: 2241300 -11513.4 80.7256 121.928 80.7256 -11602 321.274 148.659 317.811 -13151.6 GPRESSURE: 2241300 559.706 25.9587 -68.963 95.608 369.729 330.829 -9.83716 100.006 -1196.51 PRESSAVG: 2241300 580.177 -58.9465 15.7459 -58.9465 679.276 49.3476 25.9231 49.4851 -1257.21 GPRESSAVG: 2241300 579.189 -67.3128 25.5207 -58.9181 678.663 55.5435 19.7573 36.8685 -1257.89 ENERGY: 2241300 6468.8705 12176.2459 4993.6227 237.7943 -113512.1879 1028.8576 1.8162 0.0000 35174.6521 -53430.3286 308.1784 -88604.9807 -53236.5222 308.5759 -12088.9894 -89.0233 454645.2630 0.7473 -0.0137 SMD 2241400 -17.5903 -4.91898 -17.1999 0 -0 56.9432 PRESSURE: 2241400 -11418 18.0723 -101.589 18.0723 -11702.2 38.4535 -86.2008 36.4974 -12887.1 GPRESSURE: 2241400 789.584 73.8338 -67.5401 -28.7162 677.205 -91.141 -117.984 -143.015 -767.736 PRESSAVG: 2241400 637.986 -9.12649 -18.6403 -9.12649 485.527 -3.29252 0.713332 -5.57929 -1289.33 GPRESSAVG: 2241400 635.18 -8.20888 -20.4921 -15.1241 491.215 -8.10683 12.8531 -2.59343 -1289.34 ENERGY: 2241400 6385.2873 12463.2869 4978.0728 242.7416 -113920.6199 1197.0829 2.0967 0.0000 35153.6577 -53498.3941 307.9945 -88652.0517 -53307.3230 308.0363 -12002.4364 233.0176 453781.7224 -55.2730 -54.3159 SMD 2241500 -17.3288 -5.08082 -17.1204 0 -0 28.9706 PRESSURE: 2241500 -12207.8 -6.54399 -119.274 -6.54399 -11961.6 -170.159 -110.758 -169.765 -13513.5 GPRESSURE: 2241500 198.86 31.4617 -168.534 143.531 29.9742 -204.134 -19.0673 -203.935 -1642.2 PRESSAVG: 2241500 688.195 -43.3937 26.4881 -43.3937 623.699 -66.7068 35.197 -65.0688 -1220.73 GPRESSAVG: 2241500 683.162 -40.725 39.8078 -40.4003 625.159 -73.863 25.5097 -59.5668 -1211 ENERGY: 2241500 6445.6312 12287.8664 5048.9710 246.8060 -113965.2446 1249.8197 1.5638 0.0000 35143.7303 -53540.8562 307.9075 -88684.5865 -53354.6369 308.5300 -12560.9531 -471.1231 453202.1060 30.3864 32.4409 SMD 2241600 -17.0628 -5.40593 -17.1787 0 -0 48.8937 PRESSURE: 2241600 -11848.3 119.949 -240.832 119.949 -12030.2 -504.616 -232.229 -496.141 -13098.2 GPRESSURE: 2241600 663.339 65.5495 -84.094 89.8023 745.748 -463.064 -99.7583 -570.01 -1171.81 PRESSAVG: 2241600 588.401 -85.0852 -74.5285 -85.0852 661.933 -59.0231 -64.1854 -55.2097 -1187.89 GPRESSAVG: 2241600 601.7 -83.9476 -85.2418 -80.4307 653.616 -48.3101 -54.735 -56.7857 -1196.89 ENERGY: 2241600 6434.8885 12229.5181 4993.0904 252.3239 -113808.1357 1182.4555 1.8947 0.0000 35185.0882 -53528.8765 308.2699 -88713.9647 -53342.3680 309.2721 -12325.5730 79.0927 453051.9618 20.8157 19.4764 SMD 2241700 -16.6887 -6.02639 -17.3979 0 -0 124.673 PRESSURE: 2241700 -11932.8 -177.645 -302.129 -177.645 -12027.8 87.4571 -298.686 96.2807 -13546 GPRESSURE: 2241700 641.451 -198.928 -129.56 -165.543 602.725 145.911 -112.509 -71.9523 -1365.06 PRESSAVG: 2241700 654.184 -25.6478 4.12519 -25.6478 572.329 -104.963 7.57483 -96.4937 -1124.41 GPRESSAVG: 2241700 648.833 -34.4339 2.35702 -30.7678 574.389 -103.96 12.8807 -97.3499 -1115.62 ENERGY: 2241700 6365.6099 12352.2723 5026.7136 245.8920 -113900.3567 1107.2601 1.7663 0.0000 35293.9182 -53506.9243 309.2234 -88800.8425 -53312.3023 308.7076 -12502.2075 -40.2948 453826.3393 34.0348 35.8683 SMD 2241800 -16.5 -5.64779 -16.996 0 0 -15.2746 PRESSURE: 2241800 -12173 88.84 53.176 88.84 -12127.9 -342.519 59.1986 -337.437 -13354.5 GPRESSURE: 2241800 466.741 235.865 143.549 274.238 403.873 -71.5259 43.7447 -40.1338 -1230.25 PRESSAVG: 2241800 597.13 10.7003 -39.9692 10.7003 585.023 -63.8722 -34.1246 -55.7473 -1270.69 GPRESSAVG: 2241800 592.965 11.3933 -33.4558 17.6922 583.453 -55.113 -42.9036 -57.2803 -1275.73 ENERGY: 2241800 6415.7949 12346.8122 5025.3101 219.1341 -113681.6100 1006.4799 3.2201 0.0000 35237.6788 -53427.1799 308.7306 -88664.8588 -53241.3099 308.7066 -12551.8083 -119.8793 452892.9391 -29.5120 -33.1030 SMD 2241900 -16.6744 -5.90751 -16.8755 0 0 -57.4864 PRESSURE: 2241900 -11566.6 -17.8895 -73.8254 -17.8895 -12031.5 -50.2127 -59.5011 -46.1146 -13462 GPRESSURE: 2241900 1077.41 46.3863 -18.9872 17.0572 604.522 204.971 71.36 -41.727 -1050.76 PRESSAVG: 2241900 657.676 11.3954 43.1113 11.3954 619.606 -11.7444 54.4995 -6.4483 -1245.97 GPRESSAVG: 2241900 659.976 11.6493 36.5025 4.1334 614.328 -16.8434 53.2402 -3.01552 -1239.51 ENERGY: 2241900 6358.4917 12295.5175 4980.1228 242.8912 -113924.3576 1280.1342 1.5181 0.0000 35336.0794 -53429.6028 309.5928 -88765.6821 -53236.6643 309.5119 -12353.3570 210.3920 453032.2567 10.4361 11.5989 SMD 2242000 -16.9899 -6.48583 -16.9523 0 0 -31.1723 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2242000 -12274 217.499 -70.1826 217.499 -11672.7 -125.287 -58.4335 -115.018 -13893.9 GPRESSURE: 2242000 265.201 117.843 -103.842 250.349 715.085 -121.976 53.0815 -172.201 -1665.72 PRESSAVG: 2242000 662.077 -25.6791 -67.6257 -25.6791 577.224 -73.5471 -57.136 -66.1876 -1274.73 GPRESSAVG: 2242000 660.699 -20.5746 -64.1429 -26.1654 576.791 -75.824 -52.8005 -68.2591 -1272.79 TIMING: 2242000 CPU: 22543.4, 0.0229298/step Wall: 22543.4, 0.0229298/step, 31.9552 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2242000 6486.6869 12358.8341 4934.5351 252.4792 -113753.2536 1136.8175 1.9746 0.0000 35204.0527 -53377.8735 308.4360 -88581.9262 -53189.7690 309.2738 -12613.5018 -228.4764 453140.6852 -11.8091 -11.7679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2242000 WRITING COORDINATES TO DCD FILE AT STEP 2242000 WRITING COORDINATES TO RESTART FILE AT STEP 2242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2242000 FINISHED WRITING RESTART VELOCITIES SMD 2242100 -17.177 -6.04638 -16.6522 0 0 -135.746 PRESSURE: 2242100 -11785.1 -234.655 339.484 -234.655 -11261.3 -180.082 352.433 -164.308 -12729.2 GPRESSURE: 2242100 504.877 -89.4159 252.745 -81.7852 777.684 -27.2661 215.984 22.0968 -693.25 PRESSAVG: 2242100 562.252 52.8458 -97.6275 52.8458 667.638 -11.337 -88.2033 -0.0527228 -1208.09 GPRESSAVG: 2242100 561.234 55.3418 -94.0747 52.7399 668.395 -12.6298 -88.2295 -8.88408 -1210.63 ENERGY: 2242100 6434.9094 12389.4717 4979.5984 247.4113 -113824.9977 1280.7244 2.3976 0.0000 35120.4829 -53370.0018 307.7038 -88490.4848 -53182.2328 308.7521 -11925.1695 196.4370 453245.3639 7.2676 6.3326 SMD 2242200 -17.5751 -5.90186 -16.7543 0 0 -100.641 PRESSURE: 2242200 -11176.8 -405.675 -392.607 -405.675 -11028 -204.6 -382.631 -192.063 -13251.4 GPRESSURE: 2242200 1337.33 -166.086 -57.1614 -151.862 1010.14 9.25557 -140.188 150.448 -648.528 PRESSAVG: 2242200 618.338 -76.9335 70.9779 -76.9335 694.986 -155.38 83.4135 -140.663 -1290.96 GPRESSAVG: 2242200 622.952 -76.13 70.2296 -71.7987 692.355 -142.42 77.6411 -134.439 -1294.36 ENERGY: 2242200 6546.6612 12179.1742 4980.8131 246.2926 -114090.1242 1585.5924 2.8317 0.0000 35151.0624 -53397.6967 307.9717 -88548.7591 -53211.6784 308.8085 -11818.7667 566.3138 452192.1308 7.4549 6.9839 SMD 2242300 -18.1666 -5.44106 -17.0946 0 -0 17.2411 PRESSURE: 2242300 -12023.3 -278.957 -20.6611 -278.957 -11775.3 -467.746 3.06892 -462.331 -13685.8 GPRESSURE: 2242300 320.102 78.3574 13.9615 -111.078 348.719 -256.098 121.618 -272.639 -1310.65 PRESSAVG: 2242300 595.153 -116.668 -2.05031 -116.668 591.761 -43.9034 13.8936 -33.7801 -1203.2 GPRESSAVG: 2242300 591.796 -122.091 -7.23848 -117.255 606.004 -60.8968 22.3169 -21.6625 -1200.4 ENERGY: 2242300 6427.7504 12386.0233 4946.8234 248.1139 -113619.9287 944.1987 3.2022 0.0000 35305.8390 -53357.9779 309.3278 -88663.8169 -53160.3899 309.0331 -12494.8175 -213.9424 453356.3672 -5.4290 -0.8664 SMD 2242400 -17.2004 -5.38064 -17.3177 0 -0 94.3905 PRESSURE: 2242400 -11361.9 -476.118 -7.49744 -476.118 -11752.2 -254.927 -15.155 -241.916 -13183.3 GPRESSURE: 2242400 800.138 -319.344 -12.5977 -156.328 536.971 -156.657 -198.012 -158.345 -855.965 PRESSAVG: 2242400 726.981 -150.788 -48.4589 -150.788 457.13 -67.3659 -50.76 -52.5653 -1201.66 GPRESSAVG: 2242400 720.504 -152.737 -51.224 -154.003 453.409 -70.4941 -55.1782 -73.7996 -1203.51 ENERGY: 2242400 6551.6498 12164.5506 5005.9774 227.6602 -113789.2756 1183.3050 2.9474 0.0000 35298.8722 -53354.3130 309.2668 -88653.1851 -53163.8570 309.4696 -12099.1372 160.3815 451782.0856 -5.8506 -9.8668 SMD 2242500 -16.8393 -5.49884 -17.473 0 -0 147.995 PRESSURE: 2242500 -11370.3 -335.467 -322.874 -335.467 -11939.5 120.081 -326.648 127.824 -13700.9 GPRESSURE: 2242500 799.966 -127.307 -4.92179 -150.551 610.698 62.6309 -140.888 214.099 -1415.03 PRESSAVG: 2242500 756.827 -98.0511 -86.2609 -98.0511 448.269 -71.4447 -93.08 -62.1704 -1179.09 GPRESSAVG: 2242500 773.346 -95.2346 -73.564 -95.4958 440.736 -68.7174 -87.4146 -58.9271 -1179.2 ENERGY: 2242500 6428.1547 12313.7368 4965.9024 243.8362 -113487.5182 991.7691 2.2146 0.0000 35152.4300 -53389.4743 307.9837 -88541.9043 -53200.6866 308.7585 -12336.8954 -1.4551 453163.1026 8.6702 11.6261 SMD 2242600 -16.5013 -5.79247 -17.0681 0 -0 6.99847 PRESSURE: 2242600 -11671.5 -358.892 29.1096 -358.892 -11649.6 -431.904 34.6988 -439.33 -13439.4 GPRESSURE: 2242600 705.582 -168.936 140.34 -36.773 508.006 -270.048 -88.4378 -234.412 -1014.75 PRESSAVG: 2242600 695.957 -169.045 -30.2859 -169.045 479.009 -62.3478 -29.9966 -62.7888 -1254.53 GPRESSAVG: 2242600 691.188 -162.952 -35.8737 -169.32 486.893 -59.8904 -34.7568 -51.995 -1257.39 ENERGY: 2242600 6491.5474 12323.0186 5042.7487 252.4718 -114016.2527 1354.3890 2.9412 0.0000 35127.7546 -53421.3814 307.7675 -88549.1360 -53230.6627 308.3140 -12253.4774 66.2783 452380.6475 -26.5228 -26.4358 SMD 2242700 -16.9666 -5.42031 -16.6088 0 0 -152.938 PRESSURE: 2242700 -11556 -249.172 347.73 -249.172 -11769.6 48.9194 350.825 57.5406 -13481.3 GPRESSURE: 2242700 705.723 -201.524 306.318 -85.8677 666.277 118.685 93.1248 234.188 -1286.81 PRESSAVG: 2242700 675.779 -93.88 -0.740592 -93.88 676.361 -163.421 5.16101 -161.501 -1301.05 GPRESSAVG: 2242700 679.16 -97.1801 -1.90828 -89.6632 674.55 -163.206 6.20953 -158.141 -1299.32 ENERGY: 2242700 6476.0163 12313.4273 4978.6832 255.2417 -113884.2311 1057.2084 2.1762 0.0000 35354.6231 -53446.8548 309.7552 -88801.4779 -53253.6351 308.8042 -12268.9865 28.3952 452857.7333 17.0310 18.1293 SMD 2242800 -17.3019 -5.5826 -16.5029 0 0 -190.05 PRESSURE: 2242800 -11754.2 -16.6884 -171.906 -16.6884 -12404.4 -266.348 -167.857 -256.48 -13928 GPRESSURE: 2242800 203.87 180.144 126.186 92.4738 133.493 -69.9923 -218.121 -70.7747 -1482.39 PRESSAVG: 2242800 697.634 -139.87 -31.713 -139.87 687.007 -146.085 -27.4542 -134.39 -1377.76 GPRESSAVG: 2242800 695.716 -142.132 -30.0903 -138.489 674.776 -149.59 -27.6733 -140.899 -1371.4 ENERGY: 2242800 6524.0631 12182.0239 5035.9600 245.2829 -113783.8581 1099.4884 1.5330 0.0000 35226.4932 -53469.0135 308.6326 -88695.5067 -53282.8323 308.6014 -12695.5541 -381.6765 453562.7791 2.2948 -0.3043 SMD 2242900 -17.1952 -5.74269 -16.7579 0 0 -101.833 PRESSURE: 2242900 -10957.7 -219.505 -85.3812 -219.505 -11425.5 101.074 -89.5229 102.389 -13047 GPRESSURE: 2242900 1159.29 -146.478 -165.352 -78.7284 946.845 -18.2728 -161.725 93.3979 -942.47 PRESSAVG: 2242900 658.036 -125.139 7.92267 -125.139 579.492 -89.8463 8.97114 -84.0346 -1193.89 GPRESSAVG: 2242900 660.121 -131.609 16.028 -117.461 584.662 -81.1037 -1.06222 -82.5701 -1201.87 ENERGY: 2242900 6463.5145 12185.4205 5023.2346 265.5321 -113717.2970 1226.2117 1.0958 0.0000 35023.4236 -53528.8643 306.8535 -88552.2879 -53342.1148 308.0536 -11810.0563 387.8884 453490.6863 14.5468 14.3037 SMD 2243000 -16.9591 -5.22477 -17.1262 0 -0 25.7663 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2243000 -11484.2 99.682 44.8955 99.682 -11711.1 139.263 46.6526 140.957 -13733.5 GPRESSURE: 2243000 668.499 198.907 2.44131 -35.3009 597.512 -67.9077 61.0988 -45.2384 -1656.81 PRESSAVG: 2243000 587.357 -62.9689 21.0784 -62.9689 642.592 -75.33 20.7743 -78.7588 -1159.76 GPRESSAVG: 2243000 589.376 -54.9882 5.64945 -78.0468 635.629 -85.0535 27.6039 -78.5347 -1158.1 TIMING: 2243000 CPU: 22566.3, 0.0229316/step Wall: 22566.3, 0.0229316/step, 31.9514 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2243000 6510.9478 12175.5625 5057.9460 264.6003 -113846.7593 1178.5624 1.5781 0.0000 35143.8367 -53513.7254 307.9084 -88657.5621 -53330.0068 308.7096 -12309.6124 -130.2666 452391.4380 23.3966 22.3022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2243000 WRITING COORDINATES TO DCD FILE AT STEP 2243000 WRITING COORDINATES TO RESTART FILE AT STEP 2243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2243000 FINISHED WRITING RESTART VELOCITIES SMD 2243100 -17.362 -5.51057 -17.0941 0 -0 14.2825 PRESSURE: 2243100 -12190.5 -91.3962 300.541 -91.3962 -11567.1 -227.794 316.044 -216.443 -13627.1 GPRESSURE: 2243100 656.392 -275.899 252.471 -140.843 685.735 -218.522 245.005 -99.6058 -1196.76 PRESSAVG: 2243100 537.933 -91.975 -8.62042 -91.975 623.198 -75.5492 -0.513984 -67.0028 -1194.74 GPRESSAVG: 2243100 531.428 -93.9241 -2.65347 -103.663 631.262 -66.8716 -10.9972 -62.5848 -1190.08 ENERGY: 2243100 6454.1952 12295.5721 5035.9972 259.3360 -113750.8456 1078.6413 2.9581 0.0000 35149.6039 -53474.5419 307.9590 -88624.1457 -53283.9115 308.6316 -12461.5581 48.4567 453521.8359 -11.2033 -9.1312 SMD 2243200 -17.8861 -5.48537 -17.0921 0 -0 13.2358 PRESSURE: 2243200 -12496.4 -117.156 193.005 -117.156 -11630.1 -220.347 201.65 -211.127 -13915 GPRESSURE: 2243200 419.818 -100.17 112.632 -86.235 378.425 -54.1057 179.834 -220.798 -1717.03 PRESSAVG: 2243200 572.459 -124.259 208.899 -124.259 604.032 -116.995 219.603 -103.833 -1139.31 GPRESSAVG: 2243200 574.04 -122.7 206.737 -113.227 609.275 -113.014 227.418 -103.755 -1138.74 ENERGY: 2243200 6538.4038 12271.1106 5040.3168 268.6093 -113726.8314 1050.8382 1.7848 0.0000 35079.5219 -53476.2459 307.3450 -88555.7678 -53281.9121 308.1453 -12680.4993 -306.2632 454524.7501 12.3940 14.8575 LDB: ============= START OF LOAD BALANCING ============== 22578.5 LDB: ============== END OF LOAD BALANCING =============== 22578.5 SMD 2243300 -17.7985 -5.72625 -17.2142 0 -0 55.3202 PRESSURE: 2243300 -12144.1 -108.802 -149.509 -108.802 -11671.2 -187.215 -142.121 -169.846 -13123 GPRESSURE: 2243300 526.393 176.044 -161.244 49.3386 572.97 -146.568 -215.809 -66.4226 -1077.72 PRESSAVG: 2243300 580.879 -74.5846 99.5326 -74.5846 572.075 -62.6892 105.97 -47.8855 -1199.01 GPRESSAVG: 2243300 579.246 -82.8936 101.409 -70.8897 573.622 -72.482 108.488 -45.0815 -1207.61 ENERGY: 2243300 6411.0247 12274.5341 4987.3627 269.9888 -113822.8184 1278.1688 2.8448 0.0000 35099.7759 -53499.1185 307.5224 -88598.8944 -53302.9116 307.5639 -12312.7802 7.2133 455013.2776 -15.3521 -18.2462 LDB: ============= START OF LOAD BALANCING ============== 22580.8 LDB: TIME 22580.8 LOAD: AVG 1.51396 MAX 1.56811 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23117 LDB: TIME 22580.8 LOAD: AVG 1.51396 MAX 1.56811 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23117 LDB: ============== END OF LOAD BALANCING =============== 22580.8 SMD 2243400 -17.3071 -5.48926 -17.5883 0 -0 184.909 PRESSURE: 2243400 -11634.1 -248.883 396.964 -248.883 -11387.9 -399.622 396.933 -388.039 -12620.1 GPRESSURE: 2243400 1001.78 -216.596 329.935 -10.9616 1030.06 -228.635 120.891 -245.964 -455.567 PRESSAVG: 2243400 568.678 48.0275 75.9852 48.0275 609.841 -80.4377 80.6732 -65.1338 -1218.01 GPRESSAVG: 2243400 557.379 50.6158 80.3141 43.5654 616.089 -74.9678 76.6532 -71.8505 -1204.86 ENERGY: 2243400 6366.2522 12218.5493 5026.1000 237.1496 -114039.1651 1523.7247 2.0761 0.0000 35151.1434 -53514.1699 307.9725 -88665.3133 -53324.3573 308.7037 -11880.7120 525.4221 453796.3426 -13.1633 -10.4653 SMD 2243500 -16.9346 -5.50924 -17.3202 0 -0 91.4428 PRESSURE: 2243500 -12284.2 -773.716 488.004 -773.716 -11577.1 -19.056 487.176 -5.6246 -13670.2 GPRESSURE: 2243500 -4.26637 -353.146 250.878 -346.631 533.014 -127.663 273.421 -16.773 -1362.29 PRESSAVG: 2243500 478.463 -60.3723 -31.0662 -60.3723 661.762 -126.857 -32.1622 -114.331 -1123.28 GPRESSAVG: 2243500 485.749 -56.5079 -32.8527 -60.9196 652.651 -124.251 -30.7728 -120.466 -1129.78 ENERGY: 2243500 6406.1490 12326.6205 5028.1700 258.3814 -113728.4802 1007.1701 2.5765 0.0000 35010.9198 -53688.4929 306.7439 -88699.4127 -53503.1781 308.0094 -12510.4829 -277.8482 454958.7055 5.6498 2.8739 SMD 2243600 -17.1859 -5.09418 -16.7867 0 0 -94.2402 PRESSURE: 2243600 -11589.2 -171.293 -126.01 -171.293 -11980.8 92.5314 -121.394 108.228 -13346.5 GPRESSURE: 2243600 225.594 -13.0228 18.1243 110.418 520.935 122.202 -139.631 135.347 -1092.46 PRESSAVG: 2243600 431.627 -76.1376 23.4685 -76.1376 713.952 -102.596 25.9873 -91.4622 -1130.59 GPRESSAVG: 2243600 427.272 -83.4306 24.4262 -64.4468 715.565 -108.227 27.0721 -91.6258 -1131.97 ENERGY: 2243600 6362.4988 12285.5235 4970.6801 252.8562 -113676.0552 970.9737 2.2979 0.0000 35159.8414 -53671.3836 308.0487 -88831.2250 -53478.8053 307.3727 -12305.5254 -115.3107 455008.6992 4.9958 3.6241 SMD 2243700 -17.2445 -5.33767 -16.885 0 0 -60.4541 PRESSURE: 2243700 -11292.4 2.48576 -169.857 2.48576 -12010.3 -353.419 -166.573 -333.3 -13388.6 GPRESSURE: 2243700 728.778 145.889 -55.7165 114.276 589.202 -203.036 -125.093 -313.971 -981.847 PRESSAVG: 2243700 500.079 -30.8915 42.5423 -30.8915 617.956 -62.0771 46.1254 -44.3464 -1135.26 GPRESSAVG: 2243700 509.01 -34.2229 41.9595 -38.394 616.758 -53.6086 48.577 -32.7995 -1135.2 ENERGY: 2243700 6476.1611 12203.1149 4972.7780 235.2463 -114061.8201 1282.9220 2.1383 0.0000 35217.1926 -53672.2669 308.5511 -88889.4595 -53487.4238 308.1419 -12230.4584 112.0443 454154.5091 -5.7410 -3.1438 SMD 2243800 -17.3968 -5.82033 -17.5101 0 -0 156.373 PRESSURE: 2243800 -11662.3 -676.131 178.118 -676.131 -12301.3 -16.415 178.921 7.62633 -12923.5 GPRESSURE: 2243800 437.178 -207.69 127.652 -420.527 383.985 142.358 -73.8024 105.771 -903.724 PRESSAVG: 2243800 524.263 -119.696 8.18432 -119.696 600.605 -93.0842 10.2945 -71.2295 -1145.33 GPRESSAVG: 2243800 525.747 -112.768 6.39622 -124.469 602.512 -100.369 5.38122 -83.5793 -1145.87 ENERGY: 2243800 6414.9292 12149.2903 5064.6470 270.2407 -113702.5331 1148.1600 3.9413 0.0000 34945.4958 -53705.8287 306.1707 -88651.3245 -53519.0538 307.4672 -12295.7111 -27.5207 453982.7660 -6.8211 -5.8712 SMD 2243900 -17.6055 -5.5411 -17.7376 0 -0 235.049 PRESSURE: 2243900 -11375 -391.248 314.694 -391.248 -12083.7 -525.521 305.285 -508.315 -13254.3 GPRESSURE: 2243900 727.708 -190.053 319.035 -130.564 534.999 -207.773 271.477 -220.408 -1029.01 PRESSAVG: 2243900 625.651 -51.8942 -59.7997 -51.8942 626.644 -92.4505 -63.8816 -74.0443 -1168.13 GPRESSAVG: 2243900 626.706 -52.5171 -58.712 -57.5454 624.14 -88.673 -62.9805 -66.6474 -1158.32 ENERGY: 2243900 6339.2366 12228.1541 4993.6752 263.2149 -113802.6617 1287.9167 3.8471 0.0000 34950.4790 -53736.1382 306.2144 -88686.6172 -53548.3009 306.9360 -12237.6936 77.8977 454175.4572 28.0537 30.8427 SMD 2244000 -17.6582 -4.96302 -17.5255 0 -0 161.024 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2244000 -11797.7 284.112 -15.1475 284.112 -11615.8 16.9457 -19.9911 22.0544 -13566.8 GPRESSURE: 2244000 745.368 177.618 51.315 239.384 852.048 195.898 186.957 29.5466 -1009.7 PRESSAVG: 2244000 570.492 4.97566 89.4281 4.97566 579.726 -104.995 84.1225 -92.2638 -1172.12 GPRESSAVG: 2244000 575.85 -1.58445 85.4142 14.0859 577.962 -107.604 80.0132 -89.2959 -1172.8 TIMING: 2244000 CPU: 22589.3, 0.0230284/step Wall: 22589.3, 0.0230284/step, 32.0799 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2244000 6444.5293 12284.4497 5015.7764 257.6049 -114297.5248 1757.4515 2.7377 0.0000 34871.1011 -53663.8742 305.5189 -88534.9753 -53482.6075 307.1337 -12326.7773 195.9050 453011.0018 -7.3002 -6.3309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2244000 WRITING COORDINATES TO DCD FILE AT STEP 2244000 WRITING COORDINATES TO RESTART FILE AT STEP 2244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2244000 FINISHED WRITING RESTART VELOCITIES SMD 2244100 -17.6881 -5.17344 -17.006 0 0 -19.7979 PRESSURE: 2244100 -12068.4 -196.358 -121.188 -196.358 -12080.6 -406.497 -118.971 -396.489 -14000.3 GPRESSURE: 2244100 267.198 30.4464 -7.02315 -64.2977 413.972 -205.909 7.53553 -224.765 -1554.34 PRESSAVG: 2244100 602.188 -5.96944 -54.7284 -5.96944 603.824 -97.3019 -50.1673 -94.4194 -1156.69 GPRESSAVG: 2244100 600.751 3.66835 -55.0202 -7.6824 600.062 -93.7647 -45.2711 -96.7961 -1168.36 ENERGY: 2244100 6498.8948 12113.0725 4998.3122 268.9803 -113738.3902 1235.6154 3.3842 0.0000 34920.0353 -53700.0956 305.9476 -88620.1309 -53519.1698 308.2434 -12716.4368 -291.0553 454455.0808 16.4413 10.8177 SMD 2244200 -17.574 -5.55862 -16.9197 0 0 -50.112 PRESSURE: 2244200 -11333.7 109.785 202.761 109.785 -11967.2 -193.389 208.226 -179.717 -12990.6 GPRESSURE: 2244200 1147.03 263.657 264.278 95.7342 443.747 -126.175 46.2523 -202.938 -744.42 PRESSAVG: 2244200 602.914 -61.4597 65.4379 -61.4597 538.972 -90.5842 68.6527 -80.5241 -1132.48 GPRESSAVG: 2244200 601.281 -61.7561 63.295 -71.4266 544.322 -95.6279 72.2801 -91.3893 -1136.16 ENERGY: 2244200 6416.5356 12106.6939 5003.7619 273.6705 -114021.8430 1434.3666 3.6806 0.0000 35121.2100 -53661.9239 307.7102 -88783.1339 -53482.6069 307.7540 -12097.1391 282.1205 454113.3130 3.1367 3.1484 SMD 2244300 -17.5731 -5.81523 -17.5235 0 -0 159.292 PRESSURE: 2244300 -11996.8 -351.103 37.6087 -351.103 -12300.9 120.046 50.556 143.558 -13792.5 GPRESSURE: 2244300 333.446 -18.6839 140.845 -136.875 234.339 -49.8134 127.103 96.486 -1588.67 PRESSAVG: 2244300 512.1 -86.0706 127.485 -86.0706 494.264 -74.0097 138.389 -52.7668 -1067.52 GPRESSAVG: 2244300 515.192 -80.901 136.373 -76.6972 493.333 -76.306 131.603 -44.5938 -1065.54 ENERGY: 2244300 6392.9736 12176.1059 5041.5901 255.9166 -113893.8282 1101.2882 5.0550 0.0000 35276.5668 -53644.3320 309.0713 -88920.8989 -53451.6217 307.9237 -12696.7223 -340.2967 455031.8919 -20.3860 -19.0040 SMD 2244400 -17.3763 -5.73022 -17.6491 0 -0 202.579 PRESSURE: 2244400 -11654.7 -86.6193 6.58405 -86.6193 -11624.7 312.169 16.4486 329.392 -13359 GPRESSURE: 2244400 944.271 45.6928 113.152 -13.9274 889.651 49.273 19.7449 286.809 -1157.25 PRESSAVG: 2244400 576.591 -47.9719 10.4692 -47.9719 556.986 28.9889 22.1772 50.026 -1126.03 GPRESSAVG: 2244400 569.549 -63.2147 3.04541 -39.1222 560.947 26.1009 26.4722 54.6219 -1127.54 ENERGY: 2244400 6431.7715 12307.5631 4994.9179 251.5418 -113974.8293 1230.1597 3.2765 0.0000 35025.8162 -53729.7825 306.8744 -88755.5987 -53543.3347 307.1148 -12212.7899 225.5581 454114.5951 2.5151 0.9847 SMD 2244500 -16.8816 -5.67249 -17.1832 0 -0 40.3547 PRESSURE: 2244500 -12423.4 228.857 135.126 228.857 -11588.5 168.722 147.619 179.053 -14062 GPRESSURE: 2244500 438.675 -1.02493 149.938 -53.4279 527.806 77.7758 46.3263 169.407 -1690.3 PRESSAVG: 2244500 633.261 55.3708 -22.7184 55.3708 520.644 -21.5797 -10.062 -9.87223 -1186.47 GPRESSAVG: 2244500 632.619 61.243 -23.5194 45.8743 516.733 -10.8371 -18.3921 -20.7592 -1178.06 ENERGY: 2244500 6477.2991 12362.2211 4988.5751 233.1388 -114005.8905 1123.0727 2.0350 0.0000 35102.0759 -53717.4730 307.5426 -88819.5488 -53523.8011 307.3802 -12691.2834 -241.2734 453673.3617 -10.8537 -9.5702 SMD 2244600 -17.0785 -5.87217 -16.7159 0 0 -122.305 PRESSURE: 2244600 -12279.7 344.049 173.079 344.049 -11672.5 151.395 180.471 164.994 -13194.4 GPRESSURE: 2244600 390.57 216.78 149.113 -105.976 698.477 78.4457 161.394 118.106 -875.594 PRESSAVG: 2244600 544.005 87.0963 78.7483 87.0963 656.693 20.9219 88.5498 34.1194 -1197.28 GPRESSAVG: 2244600 552.309 95.5188 85.017 91.4959 651.771 16.3094 105.249 32.6438 -1196.36 ENERGY: 2244600 6472.6695 12324.9880 5019.5778 238.1802 -114053.1258 1242.4551 3.2095 0.0000 35097.9905 -53654.0551 307.5068 -88752.0456 -53472.0103 308.3234 -12382.2018 71.1510 453770.8547 1.1409 2.5742 SMD 2244700 -17.5438 -5.94391 -17.0355 0 0 -11.6246 PRESSURE: 2244700 -11994.4 -162.53 -137.791 -162.53 -11610.2 -165.068 -125.291 -157.273 -13669.2 GPRESSURE: 2244700 486.774 -21.4903 -72.6441 172.016 673.849 -43.0877 -54.6648 -51.9602 -1248.9 PRESSAVG: 2244700 495.694 66.475 97.8447 66.475 698.628 -20.1593 108.957 -8.14366 -1155.08 GPRESSAVG: 2244700 485.848 62.2273 96.5855 75.5661 702.894 -20.1655 94.9781 -0.558386 -1159.03 ENERGY: 2244700 6546.3967 12163.0940 4998.5540 238.2597 -113910.0181 1258.3845 3.3968 0.0000 35144.8477 -53557.0847 307.9173 -88701.9324 -53375.6072 308.4115 -12424.5989 -29.4268 453429.9093 13.0825 9.9032 SMD 2244800 -17.6837 -5.32561 -17.7377 0 -0 231.973 PRESSURE: 2244800 -12080.1 97.5828 -218.209 97.5828 -11524.7 -60.1514 -216.602 -45.6219 -13728.5 GPRESSURE: 2244800 283.125 -14.7624 -139.622 246.039 676.854 -145.121 46.6927 -113.737 -1459.15 PRESSAVG: 2244800 472.399 31.3071 59.6349 31.3071 693.333 -5.77158 67.0076 4.80891 -1093.72 GPRESSAVG: 2244800 475.319 32.5186 58.1823 29.8874 691.99 -9.2636 69.239 4.30739 -1101.46 ENERGY: 2244800 6464.8745 12230.7604 5012.1275 259.2510 -113545.5986 895.4853 2.5554 0.0000 35219.0252 -53461.5194 308.5672 -88680.5446 -53278.5708 309.4139 -12444.4335 -166.3903 453399.5418 24.0047 21.9502 SMD 2244900 -17.5953 -4.82432 -17.9804 0 -0 315.928 PRESSURE: 2244900 -11396.9 -368.148 -100.095 -368.148 -11632.6 233.592 -94.6781 247.693 -12843.3 GPRESSURE: 2244900 708.433 -82.6999 -26.9694 -269.497 637.714 101.962 -161.872 16.3216 -776.329 PRESSAVG: 2244900 531.741 -24.6196 -32.2555 -24.6196 709.327 -75.8906 -27.7574 -61.8824 -1261.47 GPRESSAVG: 2244900 534.516 -26.4242 -32.7474 -31.7606 706.548 -76.3076 -19.6893 -66.2049 -1256.17 ENERGY: 2244900 6375.3676 12274.0654 5029.2084 257.8821 -113776.3268 1141.3821 2.3003 0.0000 35221.8479 -53474.2731 308.5919 -88696.1210 -53288.8344 309.1186 -11957.6003 189.9392 452907.4555 -6.8014 -5.0341 SMD 2245000 -17.3276 -4.47114 -17.7172 0 -0 224.127 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2245000 -12290.1 98.0386 -63.7896 98.0386 -11512.4 1.44526 -51.6022 9.11738 -13503 GPRESSURE: 2245000 106.189 101.846 -167.303 206.197 571.183 -6.99283 101.164 -56.0113 -1555.14 PRESSAVG: 2245000 574.93 6.76418 96.1326 6.76418 651.725 -2.67494 118.34 1.95438 -1235.36 GPRESSAVG: 2245000 580.513 -3.65182 98.3478 0.652284 662.087 -8.97074 120.613 7.23749 -1236.55 TIMING: 2245000 CPU: 22612.2, 0.022904/step Wall: 22612.2, 0.022904/step, 31.9002 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2245000 6386.7207 12183.7355 4963.9547 254.7177 -113729.8312 1115.7263 2.6824 0.0000 35363.6937 -53458.6002 309.8347 -88822.2939 -53269.8359 308.5686 -12435.1777 -292.5879 453179.8741 -2.9019 2.0156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2245000 WRITING COORDINATES TO DCD FILE AT STEP 2245000 WRITING COORDINATES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART VELOCITIES SMD 2245100 -17.3511 -5.01944 -17.0266 0 0 -16.127 PRESSURE: 2245100 -11815.1 -182.729 -125.679 -182.729 -11514.6 -218.668 -111.375 -206.577 -13717.1 GPRESSURE: 2245100 468.578 -93.7203 -229.682 -282.213 749.177 -102.128 -101.889 -67.1273 -1396.29 PRESSAVG: 2245100 595.412 -36.4727 -15.8239 -36.4727 618.999 -136.562 -3.52032 -126.993 -1190.43 GPRESSAVG: 2245100 591.006 -26.2488 -15.797 -31.9158 617.014 -133.275 -15.3234 -122.236 -1185.72 ENERGY: 2245100 6431.2963 12227.1845 5019.4963 237.9579 -113850.0491 1352.1771 1.8795 0.0000 35098.0243 -53482.0333 307.5071 -88580.0576 -53294.8024 309.1604 -12348.9576 -59.5125 453072.4546 7.9924 7.4347 SMD 2245200 -17.6047 -5.62389 -16.8306 0 0 -84.5404 PRESSURE: 2245200 -11754.9 370.567 66.5614 370.567 -11763.5 -349.238 80.3427 -343.164 -13323.9 GPRESSURE: 2245200 693.92 302.471 -217.049 268.384 721.055 -197.766 -15.8172 -134.943 -954.161 PRESSAVG: 2245200 534.483 30.1197 100.87 30.1197 548.924 -114.918 114.795 -102.971 -1082.61 GPRESSAVG: 2245200 538.931 21.3215 102.183 33.1665 549.261 -106.06 116.311 -109.307 -1079.22 ENERGY: 2245200 6401.2210 12267.8029 5023.0785 243.4190 -113907.7554 1285.4766 1.9257 0.0000 35194.8340 -53489.9976 308.3552 -88684.8316 -53305.0273 308.5590 -12280.7453 153.6048 453374.6676 0.2669 2.9920 SMD 2245300 -17.1548 -5.96533 -17.183 0 -0 37.5352 PRESSURE: 2245300 -11955.9 -160.408 -237.423 -160.408 -11130.9 -646.382 -217.246 -641.153 -13195.5 GPRESSURE: 2245300 619.436 -80.2679 -132.623 -162.225 934.753 -415.223 -195.905 -344.574 -959.164 PRESSAVG: 2245300 467.994 82.4316 44.934 82.4316 683.46 -107.963 63.6033 -103.778 -1230.52 GPRESSAVG: 2245300 468.706 91.5716 47.9677 80.1464 683.292 -110.617 63.4479 -104.698 -1231.91 ENERGY: 2245300 6360.9894 12233.9265 5063.4209 250.1073 -114013.0862 1440.5670 2.1231 0.0000 35108.8465 -53553.1056 307.6019 -88661.9520 -53361.8336 307.9345 -12094.0963 198.3417 453504.7893 -26.3543 -26.6358 SMD 2245400 -16.4674 -5.70238 -17.2007 0 -0 43.3294 PRESSURE: 2245400 -11812.3 -420.808 150.399 -420.808 -11903.6 -475.27 171.379 -468.124 -13618 GPRESSURE: 2245400 771.847 -105.002 183.459 -217.359 565.845 -164.093 15.1556 -255.257 -1066.4 PRESSAVG: 2245400 534.78 -6.04036 8.59319 -6.04036 616.59 -145.771 30.8038 -139.669 -1137.13 GPRESSAVG: 2245400 527.194 -12.9188 4.49501 5.07592 613.299 -148.975 37.4436 -126.479 -1135.83 ENERGY: 2245400 6367.3997 12178.0429 5088.8036 249.3735 -114026.2822 1495.2025 3.1088 0.0000 34955.5322 -53688.8192 306.2586 -88644.3513 -53500.3066 307.7358 -12444.6290 90.4310 453773.3137 4.7454 1.5533 SMD 2245500 -16.7316 -5.88512 -17.33 0 -0 87.8854 PRESSURE: 2245500 -12070.5 -65.0171 -369.225 -65.0171 -11919.1 -67.6336 -347.327 -62.7823 -13554.7 GPRESSURE: 2245500 509.086 144.1 -258.608 -58.8764 542.338 121.158 -283.055 -341.293 -960.781 PRESSAVG: 2245500 541.158 -106.366 -43.4994 -106.366 610.777 -69.2707 -24.7517 -64.84 -1167.93 GPRESSAVG: 2245500 544.28 -101.784 -43.4525 -125.658 609.825 -67.9776 -18.9277 -76.7204 -1164.78 ENERGY: 2245500 6467.8362 12218.5545 5054.4115 242.2998 -113935.4206 1413.0986 3.4862 0.0000 34825.0605 -53710.6734 305.1155 -88535.7339 -53527.5412 307.2070 -12514.7596 30.2144 452938.5316 -5.3306 -3.5600 SMD 2245600 -17.132 -5.28642 -17.3544 0 -0 96.0287 PRESSURE: 2245600 -11364.7 -137.385 675.414 -137.385 -12035.1 -5.57313 694.079 -11.7822 -13324.6 GPRESSURE: 2245600 831.944 -33.1713 538.431 -275.362 512.704 -122.457 434.03 -35.854 -1055.5 PRESSAVG: 2245600 583.734 -115.324 109.332 -115.324 632.737 -197.888 129.251 -197.618 -1180.3 GPRESSAVG: 2245600 574.907 -119.648 105.892 -102.833 639.041 -195.197 120.459 -208.233 -1186.27 ENERGY: 2245600 6394.6500 12173.5857 4924.4187 257.8590 -114019.5849 1402.3522 3.2847 0.0000 35221.1630 -53642.2717 308.5859 -88863.4347 -53454.3100 307.9249 -12241.4837 96.3839 452655.0004 12.0561 9.2254 SMD 2245700 -17.4367 -4.82153 -17.0668 0 0 -4.2398 PRESSURE: 2245700 -12013.2 84.8129 641.983 84.8129 -11980.6 108.066 670.421 103.269 -13863.6 GPRESSURE: 2245700 25.6242 20.0677 435.243 167.021 330.931 167.603 421.466 -46.7771 -1534.28 PRESSAVG: 2245700 552.179 34.237 131.683 34.237 600.544 -112.208 156.958 -120.451 -1219.41 GPRESSAVG: 2245700 559.775 24.9147 126.113 29.2011 602.029 -113.304 158.575 -116.121 -1218.97 ENERGY: 2245700 6414.0794 12249.5680 5008.4738 241.0070 -113855.1737 1213.1381 3.4835 0.0000 35088.9605 -53636.4633 307.4276 -88725.4239 -53449.0479 307.6224 -12619.1073 -392.5763 453708.1208 -22.2272 -19.0563 SMD 2245800 -17.2489 -4.93264 -17.1427 0 -0 21.7951 PRESSURE: 2245800 -11274.2 216.032 217.308 216.032 -11689.7 -44.2093 240.958 -42.5435 -13107.8 GPRESSURE: 2245800 1146.92 133.662 124.568 386.587 782.925 -33.9609 285.581 2.47659 -851.418 PRESSAVG: 2245800 486.863 10.2444 81.7923 10.2444 656.873 -79.3548 108.649 -83.7008 -1095.17 GPRESSAVG: 2245800 490.303 15.2645 84.1295 21.5705 658.095 -80.2685 104.964 -71.8566 -1095.58 ENERGY: 2245800 6395.7456 12116.2841 4990.7343 263.9603 -113961.9560 1543.1278 2.3294 0.0000 35019.6825 -53630.0921 306.8207 -88649.7745 -53446.4685 308.1278 -12023.9052 359.4743 453134.9819 16.1877 17.6061 SMD 2245900 -16.9035 -5.39918 -17.0009 0 0 -27.8294 PRESSURE: 2245900 -11609 -73.5219 -124.429 -73.5219 -11818.7 -15.083 -102.748 -14.493 -13506.4 GPRESSURE: 2245900 868.531 -171.636 -40.2067 -25.8758 513.902 156.08 -57.5256 95.0262 -1299.14 PRESSAVG: 2245900 540.644 -18.4589 -18.3578 -18.4589 656.972 5.84497 3.72899 12.7115 -1229.06 GPRESSAVG: 2245900 533.685 -9.49869 -10.8239 -22.2163 658.748 -3.53683 3.58957 10.3532 -1229.67 ENERGY: 2245900 6449.1441 12270.6191 4955.0657 251.9023 -113682.0299 1170.6487 2.6715 0.0000 34967.3475 -53614.6310 306.3622 -88581.9785 -53437.4341 307.4716 -12311.3651 27.7650 453225.2210 -10.4806 -12.4128 SMD 2246000 -16.7884 -6.17729 -17.031 0 0 -17.7226 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2246000 -11863.4 147.409 108.747 147.409 -11758 -258.115 134.32 -251.703 -12662.4 GPRESSURE: 2246000 716.669 -257.618 -91.0781 94.9643 1292.92 -246.643 16.1251 -389.134 -379.875 PRESSAVG: 2246000 460.776 -37.5352 -38.3088 -37.5352 554.749 -60.7184 -14.5597 -55.0987 -1103.9 GPRESSAVG: 2246000 458.914 -41.8998 -40.6988 -47.4693 548.441 -54.4806 -2.51191 -65.3919 -1098.54 TIMING: 2246000 CPU: 22635, 0.0227851/step Wall: 22635, 0.0227851/step, 31.7283 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2246000 6344.5219 12194.6126 5052.4979 246.9766 -113896.9221 1345.7258 3.2413 0.0000 35101.8299 -53607.5161 307.5404 -88709.3460 -53416.8376 307.3429 -12094.6255 543.2381 453026.3399 -29.4584 -30.3951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2246000 WRITING COORDINATES TO DCD FILE AT STEP 2246000 WRITING COORDINATES TO RESTART FILE AT STEP 2246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2246000 FINISHED WRITING RESTART VELOCITIES SMD 2246100 -16.4633 -6.17846 -16.7469 0 0 -116.77 PRESSURE: 2246100 -12442.3 -89.4716 -82.2161 -89.4716 -12794.7 -56.9939 -51.854 -53.0195 -13485.5 GPRESSURE: 2246100 142.59 -88.0112 41.5386 -5.49094 212.664 103.421 125.584 21.1488 -1194.83 PRESSAVG: 2246100 567.507 -53.3172 -51.8017 -53.3172 526.51 -120.778 -20.9471 -115.1 -1129.6 GPRESSAVG: 2246100 575.802 -52.1128 -49.9929 -46.5374 524.097 -120.885 -26.2591 -112.79 -1134.44 ENERGY: 2246100 6513.4970 12076.5971 4987.6459 241.2715 -113778.1132 1201.2815 3.5608 0.0000 35192.8254 -53561.4340 308.3376 -88754.2593 -53375.0427 308.0084 -12907.4931 -279.8579 452746.7274 -11.8611 -11.5149 SMD 2246200 -16.2636 -6.02598 -16.7771 0 0 -106.6 PRESSURE: 2246200 -11044.5 -177.78 -319.086 -177.78 -11837.9 -441.077 -301.911 -431.217 -13654.2 GPRESSURE: 2246200 774.011 -212.279 -164.365 -205.418 616.702 -142.937 -256.953 -238.887 -1331.45 PRESSAVG: 2246200 648.25 -14.4859 -75.4353 -14.4859 471.549 -83.017 -54.7385 -73.7113 -1125.85 GPRESSAVG: 2246200 646.261 -11.7417 -69.5543 -4.12928 465.693 -88.6191 -62.0938 -66.9661 -1131.88 ENERGY: 2246200 6401.9274 12253.8773 5028.0543 249.0182 -113416.2289 1001.7228 2.5049 0.0000 34894.3412 -53584.7828 305.7225 -88479.1240 -53400.3764 307.5643 -12178.8460 19.7537 452526.8256 -2.0179 -6.6438 SMD 2246300 -17.0336 -6.23716 -16.9293 0 0 -54.0983 PRESSURE: 2246300 -11319.7 74.5599 178.334 74.5599 -11353.3 26.3493 191.945 32.9077 -13074.2 GPRESSURE: 2246300 990.184 -36.7809 155.208 12.9851 1037.41 -43.9851 217.063 31.6972 -720.386 PRESSAVG: 2246300 677.435 10.6926 53.9516 10.6926 454.921 -109.38 70.7842 -99.8361 -1131.94 GPRESSAVG: 2246300 669.251 14.5348 39.6434 -7.86514 458.838 -105.822 74.389 -99.6398 -1123.98 ENERGY: 2246300 6352.0090 12042.0399 5020.3158 254.2586 -113883.4696 1386.6928 1.8360 0.0000 35141.7495 -53684.5679 307.8902 -88826.3174 -53493.7047 307.4657 -11915.7292 435.7351 452175.6495 0.1378 1.3689 SMD 2246400 -17.2773 -5.81301 -17.0357 0 0 -17.4585 PRESSURE: 2246400 -11710.5 -8.78349 465.452 -8.78349 -11266.6 -62.0088 478.53 -58.4185 -12961.7 GPRESSURE: 2246400 621.963 30.0781 387.958 52.4016 531.817 -179.772 333.319 -88.4852 -962.725 PRESSAVG: 2246400 621.932 -10.3197 98.9855 -10.3197 450.924 63.6796 110.259 69.7442 -1060.72 GPRESSAVG: 2246400 627.971 -23.6006 110.94 -13.9767 451.643 62.9143 115.605 61.7481 -1071.26 ENERGY: 2246400 6409.9851 12091.1342 5008.9337 245.2554 -113730.9550 1236.6221 1.7079 0.0000 35103.0706 -53634.2460 307.5513 -88737.3166 -53447.7023 307.4353 -11979.5893 63.6849 453026.4321 4.0462 2.7861 SMD 2246500 -17.4884 -5.38346 -17.3132 0 -0 78.5713 PRESSURE: 2246500 -11675.6 -42.4944 271.464 -42.4944 -11985.9 38.0425 281.312 43.5694 -13567 GPRESSURE: 2246500 552.706 -37.668 136.063 -15.2434 116.599 24.1224 -36.2996 107.491 -1324.92 PRESSAVG: 2246500 638.081 1.85519 -39.8577 1.85519 422.088 29.4446 -26.7631 33.7076 -991.35 GPRESSAVG: 2246500 637.744 6.94273 -38.6368 6.58644 412.543 33.7993 -27.6164 38.0525 -992.363 ENERGY: 2246500 6452.9212 12250.7038 4990.2624 258.9383 -113647.8051 1041.6707 2.0370 0.0000 35187.9490 -53463.3226 308.2949 -88651.2716 -53280.3054 308.0733 -12409.4973 -218.5382 453474.3921 22.9396 19.3081 SMD 2246600 -17.807 -5.10433 -17.2539 0 -0 57.6156 PRESSURE: 2246600 -11987.9 171.139 -19.0822 171.139 -11412.9 21.7295 7.70646 23.8752 -13660.7 GPRESSURE: 2246600 349.658 136.153 0.88775 -42.5882 732.617 -113.29 96.051 -30.15 -1298.59 PRESSAVG: 2246600 475.201 -13.8482 36.9384 -13.8482 699.615 -67.943 52.5903 -61.7742 -1118.28 GPRESSAVG: 2246600 472.383 -10.5245 23.8283 -1.90048 707.621 -77.7492 44.8468 -62.6878 -1107.83 ENERGY: 2246600 6360.7281 12082.8715 4998.0963 263.1827 -113548.3160 1145.1720 4.0192 0.0000 35188.1543 -53506.0919 308.2967 -88694.2462 -53322.4904 308.6333 -12353.8629 -72.1056 453518.8390 18.8452 24.0574 SMD 2246700 -17.5822 -5.24297 -17.4526 0 -0 126.328 PRESSURE: 2246700 -11700.4 267.219 -241.647 267.219 -12264.5 -91.5709 -222.517 -86.6018 -13545 GPRESSURE: 2246700 478.065 -132.531 -285.529 144.407 59.4313 -10.053 -134.594 44.7741 -1405.95 PRESSAVG: 2246700 540.093 44.6288 -32.5066 44.6288 586.163 74.64 -7.46336 75.1053 -1099.48 GPRESSAVG: 2246700 537.982 42.2813 -16.7244 46.4415 595.837 87.9578 5.30144 77.3841 -1109.42 ENERGY: 2246700 6319.5227 12207.3819 4974.6082 244.8666 -113390.0811 1110.4694 3.8554 0.0000 35080.5419 -53448.8351 307.3539 -88529.3770 -53257.4297 308.4253 -12503.3148 -289.4852 454737.0124 8.9241 8.1333 SMD 2246800 -17.3569 -5.57252 -17.3962 0 -0 106.385 PRESSURE: 2246800 -11561.2 233.321 138.871 233.321 -11341.2 -110.978 159.196 -101.352 -13257.4 GPRESSURE: 2246800 1140.77 4.59955 212.861 133.48 1154.18 138.257 56.4974 106.735 -726.701 PRESSAVG: 2246800 514.504 46.9675 -6.50931 46.9675 670.97 -79.1345 11.7964 -73.6883 -1138.82 GPRESSAVG: 2246800 524.204 52.771 -0.962106 42.4176 662.649 -80.0049 10.2035 -75.2783 -1135.6 ENERGY: 2246800 6345.0350 12242.7295 5037.7380 242.6289 -113577.8193 1304.5316 4.2120 0.0000 35035.9412 -53365.0032 306.9631 -88400.9444 -53179.5201 308.5651 -12053.2391 522.7512 453775.9778 15.5522 17.0847 SMD 2246900 -17.001 -5.64044 -17.0918 0 -0 0.268862 PRESSURE: 2246900 -11502.4 13.1309 264.6 13.1309 -11971.7 -49.993 286.5 -49.2579 -13546.4 GPRESSURE: 2246900 713.21 87.1811 205.499 65.4481 551.918 86.7283 83.4487 130.037 -1184.21 PRESSAVG: 2246900 545.09 -78.41 46.0329 -78.41 567.294 13.4905 65.2287 20.7497 -1184.06 GPRESSAVG: 2246900 538.448 -85.4269 34.3827 -74.0428 571.269 6.90649 56.2062 25.6644 -1177.04 ENERGY: 2246900 6443.6258 12177.7449 5055.0436 249.2160 -113565.3219 1145.6671 3.3376 0.0000 35129.9105 -53360.7765 307.7864 -88490.6870 -53176.7398 307.8354 -12340.1941 26.9732 454391.6394 -23.8928 -22.4426 SMD 2247000 -17.1122 -5.84175 -17.2549 0 -0 56.5982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2247000 -11396.8 -202.959 25.1708 -202.959 -11570.5 -180.362 45.3862 -192.448 -13152.1 GPRESSURE: 2247000 724.695 -86.888 -223.156 -160.614 923.898 -45.617 -19.7598 -184.752 -937.559 PRESSAVG: 2247000 604.125 -59.7138 49.7004 -59.7138 596.492 -19.1659 72.0835 -21.8632 -1131.25 GPRESSAVG: 2247000 598.669 -53.3981 46.0562 -57.9209 595.664 -20.3152 68.2315 -43.4771 -1137.24 TIMING: 2247000 CPU: 22657.9, 0.0229028/step Wall: 22657.9, 0.0229028/step, 31.8858 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2247000 6469.4573 12201.7900 4979.5680 269.9377 -113565.5352 1235.7073 4.2982 0.0000 35006.9107 -53397.8661 306.7088 -88404.7768 -53221.3016 308.0878 -12039.7745 237.0113 454742.8701 23.1225 19.0301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2247000 WRITING COORDINATES TO DCD FILE AT STEP 2247000 WRITING COORDINATES TO RESTART FILE AT STEP 2247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2247000 FINISHED WRITING RESTART VELOCITIES SMD 2247100 -17.1342 -5.88864 -17.5115 0 -0 145.399 PRESSURE: 2247100 -12162.6 -365.771 213.328 -365.771 -12091.2 -361.067 228.914 -375.179 -13217.6 GPRESSURE: 2247100 255.277 -314.966 168.515 -271.094 409.973 -141.952 60.6922 -36.212 -1118.24 PRESSAVG: 2247100 532.6 -99.2671 77.9315 -99.2671 649.717 -9.975 95.3105 -25.2977 -1148.7 GPRESSAVG: 2247100 536.39 -103.397 83.1285 -107.319 640.316 -6.079 93.4839 -10.8064 -1144.07 ENERGY: 2247100 6399.9315 12186.5256 5035.6637 237.4236 -113895.6944 1281.3921 4.3742 0.0000 35353.7021 -53396.6816 309.7471 -88750.3837 -53210.9029 308.6115 -12490.4618 -150.9963 454762.9906 11.2054 10.8773 SMD 2247200 -17.8633 -5.86901 -16.9721 0 0 -42.3366 PRESSURE: 2247200 -11198.8 356.79 319.698 356.79 -12021.6 -200.276 337.176 -217.836 -13100.3 GPRESSURE: 2247200 803.57 82.1883 187.061 201.264 482.475 -39.1551 136.612 -86.1095 -1061.76 PRESSAVG: 2247200 615.443 -30.6601 57.6166 -30.6601 662.345 -14.3968 72.5291 -32.1164 -1205.66 GPRESSAVG: 2247200 623.784 -31.987 50.9535 -26.3194 663.573 -15.7541 88.5797 -26.6381 -1214.27 ENERGY: 2247200 6399.9130 12127.1623 4977.0818 248.7551 -113685.0142 1404.1595 4.2548 0.0000 35076.2143 -53447.4735 307.3160 -88523.6878 -53259.4337 308.6924 -12106.8892 74.7608 455360.9828 24.0440 24.3608 LDB: ============= START OF LOAD BALANCING ============== 22670.1 LDB: ============== END OF LOAD BALANCING =============== 22670.1 SMD 2247300 -18.0265 -5.51951 -16.5826 0 0 -177.992 PRESSURE: 2247300 -11932.1 -112.483 30.0077 -112.483 -11861.9 -128.528 60.1282 -141.031 -13805 GPRESSURE: 2247300 35.2636 -73.6905 -122.703 100.051 268.813 -133.461 -172.223 -4.5684 -1526.74 PRESSAVG: 2247300 604.354 -123.993 70.8581 -123.993 589.625 -3.07354 101.265 -19.3826 -1195.55 GPRESSAVG: 2247300 592.025 -130.345 73.8805 -129.01 590.506 -2.31638 96.8923 -24.7584 -1190.89 ENERGY: 2247300 6487.0479 12224.0664 4972.6126 235.2088 -113637.4135 1090.5042 3.2559 0.0000 35160.7096 -53464.0081 308.0563 -88624.7177 -53273.0834 308.2799 -12533.0211 -407.5562 455187.2242 -0.5224 -2.7858 LDB: ============= START OF LOAD BALANCING ============== 22672.4 LDB: TIME 22672.4 LOAD: AVG 1.51168 MAX 1.54602 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22933 LDB: TIME 22672.4 LOAD: AVG 1.51168 MAX 1.54602 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22933 LDB: ============== END OF LOAD BALANCING =============== 22672.4 SMD 2247400 -17.7249 -5.22601 -16.4919 0 0 -209.85 PRESSURE: 2247400 -12134.1 50.7506 230.79 50.7506 -11186.2 -215.964 247.593 -222.325 -13108 GPRESSURE: 2247400 530.214 158.132 207.724 160.264 979.328 -35.5286 -63.7335 -88.5903 -893.736 PRESSAVG: 2247400 485.56 -46.401 71.818 -46.401 614.815 8.33926 90.2544 4.26766 -1106.78 GPRESSAVG: 2247400 488.094 -41.5593 65.746 -42.0684 618.847 1.41036 84.9876 3.40142 -1096.68 ENERGY: 2247400 6386.8817 12153.5380 4980.8719 251.5301 -113683.4968 1355.3730 1.8929 0.0000 35092.9463 -53460.4631 307.4626 -88553.4094 -53270.8850 308.7215 -12142.7627 205.2688 456596.0840 -2.1336 3.4218 SMD 2247500 -17.8156 -5.13905 -17.0685 0 0 -9.9174 PRESSURE: 2247500 -12086.2 -111.11 -148.076 -111.11 -11288.2 324.684 -122.408 314.362 -13656.7 GPRESSURE: 2247500 477.759 -122.016 -58.8219 42.6162 673.455 262.399 -107.251 178.09 -1338.49 PRESSAVG: 2247500 472.58 -5.58215 75.351 -5.58215 778.257 -34.219 91.9378 -37.9113 -1217.21 GPRESSAVG: 2247500 479.953 -4.49374 81.8888 -3.60587 772.699 -32.2265 98.4677 -40.8954 -1220.09 ENERGY: 2247500 6405.4019 12180.4416 4988.1106 250.1001 -113842.8666 1355.1682 1.9645 0.0000 35223.9129 -53437.7667 308.6100 -88661.6796 -53247.3947 307.8683 -12343.7089 -62.4247 455472.4711 11.2079 10.8551 SMD 2247600 -17.1404 -4.69475 -17.202 0 -0 36.1289 PRESSURE: 2247600 -11563.9 62.8595 -136.898 62.8595 -11195.4 263.13 -114.814 251.982 -13452.2 GPRESSURE: 2247600 592.172 101.696 -155.877 -11.1436 803.395 24.0703 -186.868 97.5798 -1104.81 PRESSAVG: 2247600 558.691 46.5375 174.26 46.5375 650.577 185.998 196.15 176.324 -1219.89 GPRESSAVG: 2247600 553.989 39.5136 180.538 37.5509 656.635 185.511 194.106 182.394 -1226.84 ENERGY: 2247600 6331.3869 12219.0685 5052.2012 249.1607 -113494.6772 1203.1688 3.4122 0.0000 34979.0099 -53457.2690 306.4643 -88436.2789 -53269.6822 307.5212 -12070.4804 96.9179 455517.2304 -3.5401 -5.4042 SMD 2247700 -16.4828 -4.91392 -17.265 0 -0 57.673 PRESSURE: 2247700 -11580.9 31.9929 212.382 31.9929 -11277.4 332.048 228.297 328.675 -13417 GPRESSURE: 2247700 783.949 2.84942 107.488 8.25036 946.564 175.475 115.592 269.534 -755.645 PRESSAVG: 2247700 541.155 10.8918 39.9262 10.8918 703.741 96.2559 58.7963 88.8567 -1236.53 GPRESSAVG: 2247700 541.485 15.1468 37.5213 15.6884 710.623 98.503 62.6671 84.3744 -1227.41 ENERGY: 2247700 6399.8089 12200.9853 4992.9264 239.9536 -114129.8287 1506.2746 2.1733 0.0000 35324.0049 -53463.7016 309.4870 -88787.7066 -53274.1262 308.4756 -12091.7641 324.9560 454250.2798 2.7872 8.2333 SMD 2247800 -16.9003 -5.44887 -17.5464 0 -0 155.063 PRESSURE: 2247800 -11826.8 -55.4246 548.503 -55.4246 -11761.4 251.127 564.895 249.767 -13275.3 GPRESSURE: 2247800 455.455 37.6526 376.917 -97.0068 412.799 476.496 329.453 119.624 -1271.92 PRESSAVG: 2247800 682.84 1.55592 130.038 1.55592 646.898 24.0324 147.427 19.7582 -1267.96 GPRESSAVG: 2247800 676.265 10.9346 120.154 2.94582 636.96 26.8547 140.874 13.7135 -1270.99 ENERGY: 2247800 6410.5131 12115.1164 5061.4915 244.6162 -113340.5917 1011.4542 3.1944 0.0000 35027.5729 -53466.6330 306.8898 -88494.2059 -53277.8722 307.8429 -12287.8515 -134.5567 455245.0924 20.5923 14.0788 SMD 2247900 -17.1123 -5.9728 -17.3518 0 -0 87.1156 PRESSURE: 2247900 -12403.2 -140.429 150.559 -140.429 -11581 -304.269 167.012 -307.704 -13442.3 GPRESSURE: 2247900 504.478 -156.479 239.75 -175.923 548.367 -33.7462 261.055 -196.13 -1473.67 PRESSAVG: 2247900 520.963 80.6223 57.5462 80.6223 618.953 14.3246 73.7767 11.7957 -1180.69 GPRESSAVG: 2247900 522.7 83.1684 71.6526 68.1027 617.948 13.7732 77.9561 21.2974 -1181.18 ENERGY: 2247900 6384.5558 12096.4914 5023.0477 252.2899 -113469.3383 1032.2493 2.4659 0.0000 35246.8781 -53431.3602 308.8112 -88678.2384 -53241.1016 307.4775 -12475.5167 -140.2743 455229.9656 -13.5927 -13.5092 SMD 2248000 -17.4754 -5.62173 -17.0839 0 0 -6.29992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2248000 -11774.9 228.183 304.056 228.183 -11526.5 361.701 323.26 359.262 -14079 GPRESSURE: 2248000 766.212 124.963 242.695 128.133 588.026 334.083 221.804 146.057 -1966.07 PRESSAVG: 2248000 569.517 64.6694 41.4667 64.6694 716.758 56.6602 60.9278 55.5065 -1293.21 GPRESSAVG: 2248000 578.858 58.6029 36.8077 67.1699 718.322 58.4095 50.3901 50.7456 -1294.79 TIMING: 2248000 CPU: 22680.8, 0.0228803/step Wall: 22680.8, 0.0228803/step, 31.848 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2248000 6452.7541 12266.6637 4969.3861 237.7395 -113861.5305 1266.3324 2.3345 0.0000 35173.5048 -53492.8155 308.1684 -88666.3204 -53307.4627 309.0411 -12460.1132 -203.9426 455233.7864 -2.3112 0.7951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2248000 WRITING COORDINATES TO DCD FILE AT STEP 2248000 WRITING COORDINATES TO RESTART FILE AT STEP 2248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2248000 FINISHED WRITING RESTART VELOCITIES SMD 2248100 -17.5221 -4.87057 -17.1427 0 -0 13.786 PRESSURE: 2248100 -11678.8 -121.644 319.265 -121.644 -11575.1 -137.694 342.057 -143.836 -13409.5 GPRESSURE: 2248100 702.838 -27.8349 258.509 -118.254 737.056 -190.832 242.341 -77.1369 -1130.05 PRESSAVG: 2248100 539.696 -70.3179 141.489 -70.3179 738.453 2.89596 165.63 -3.74227 -1302.77 GPRESSAVG: 2248100 530.082 -70.4287 130.378 -66.7468 735.008 -4.05052 176.786 5.21641 -1304.52 ENERGY: 2248100 6362.7597 12091.7579 4999.1582 234.1604 -113357.7632 1192.3290 4.1730 0.0000 34910.5900 -53562.8351 305.8649 -88473.4251 -53376.9369 307.9968 -12221.1153 103.2808 455381.1941 -8.2058 -13.1445 SMD 2248200 -17.4301 -4.69196 -17.426 0 -0 111.874 PRESSURE: 2248200 -12646.5 -147.247 117.193 -147.247 -12152.1 21.1881 135.266 19.7252 -14348.5 GPRESSURE: 2248200 -324.719 93.4232 157.519 33.8075 -19.6663 -32.1508 57.3408 44.2031 -2252.88 PRESSAVG: 2248200 448.175 -86.5906 29.7454 -86.5906 760.599 -17.8153 53.4694 -23.8881 -1145.22 GPRESSAVG: 2248200 445.323 -86.6315 34.832 -78.9006 761.598 -7.33391 45.1181 -33.5695 -1148.52 ENERGY: 2248200 6468.0452 12352.9060 4995.7920 250.2958 -113591.8221 988.3362 2.6719 0.0000 35070.5715 -53463.2035 307.2665 -88533.7750 -53277.3429 308.0881 -13049.0638 -865.7565 455648.4638 21.1858 19.4667 SMD 2248300 -17.408 -4.9503 -17.6394 0 -0 185.657 PRESSURE: 2248300 -11681.1 -415.853 440.786 -415.853 -10708.5 470.736 449.679 465.482 -12757.4 GPRESSURE: 2248300 660.641 -177.579 241.874 -156.673 1069.56 247.209 332.787 366.407 -748.51 PRESSAVG: 2248300 453.085 -155.665 68.541 -155.665 666.154 -48.8455 81.669 -53.4892 -1198.4 GPRESSAVG: 2248300 458.31 -158.278 69.068 -148.963 662.539 -54.4896 83.6618 -45.7596 -1188.65 ENERGY: 2248300 6406.3722 12120.3421 5034.5171 243.8422 -113496.0599 1174.4937 0.8377 0.0000 35061.6304 -53454.0244 307.1882 -88515.6549 -53277.8766 307.8495 -11715.6896 327.2312 454672.4725 -26.3854 -22.6009 SMD 2248400 -17.6229 -5.57546 -17.694 0 -0 204.271 PRESSURE: 2248400 -11390.5 -472.24 549.97 -472.24 -11680.4 209.397 560.398 210.603 -12680.7 GPRESSURE: 2248400 797.36 -259.979 133.204 -138.814 653.911 46.0452 361.198 79.3449 -535.761 PRESSAVG: 2248400 481.714 -90.1659 205.243 -90.1659 598.295 43.2464 215.683 44.2218 -1113.88 GPRESSAVG: 2248400 480.357 -94.5988 202.704 -99.403 611.458 34.6644 208.042 35.206 -1117.16 ENERGY: 2248400 6463.5903 12214.3476 5073.8478 234.3215 -113913.6018 1347.3343 0.9139 0.0000 35142.1390 -53437.1074 307.8936 -88579.2464 -53250.8333 307.0730 -11917.1877 305.1702 453815.6819 -11.2890 -8.4467 SMD 2248500 -17.6739 -5.86742 -17.492 0 -0 133.743 PRESSURE: 2248500 -11692.6 -149.955 140.508 -149.955 -11665.2 -208.53 150.937 -199.847 -12808.2 GPRESSURE: 2248500 756.315 -5.41993 90.9737 -163.932 523.229 -31.2497 165.636 -74.9775 -687.44 PRESSAVG: 2248500 523.36 -122.033 155.289 -122.033 475.652 37.7854 164.323 45.3802 -1012.93 GPRESSAVG: 2248500 525.216 -119.769 160.885 -120.256 476.7 52.6025 171.719 47.5131 -1014.31 ENERGY: 2248500 6294.8032 12216.9079 4981.8111 256.2997 -113686.3673 1182.6173 1.4706 0.0000 35260.8296 -53491.6279 308.9335 -88752.4575 -53295.5481 308.4795 -12055.3640 197.3677 454952.1843 -4.6393 -4.1320 SMD 2248600 -17.6005 -5.43992 -17.0658 0 0 -14.6679 PRESSURE: 2248600 -11586.2 -51.3809 -64.0201 -51.3809 -11555.7 -250.27 -43.3615 -250.741 -13557.9 GPRESSURE: 2248600 881.088 -35.2261 -117.952 3.47491 778.925 -62.6994 -7.59886 -63.8306 -1292.12 PRESSAVG: 2248600 524.218 68.5437 -7.56989 68.5437 594.655 3.97043 10.0967 8.70738 -1113.65 GPRESSAVG: 2248600 530.774 71.7805 -0.897587 63.0703 589.642 1.2765 14.828 15.8289 -1115.01 ENERGY: 2248600 6377.5898 12198.3671 5020.5336 251.4110 -113915.2174 1393.0672 2.4898 0.0000 35260.4419 -53411.3169 308.9301 -88671.7589 -53224.4116 308.6980 -12233.2650 122.6320 454806.8642 1.7417 1.8031 SMD 2248700 -16.9454 -5.45812 -16.8217 0 0 -99.81 PRESSURE: 2248700 -12403.1 62.6842 116.626 62.6842 -12301.3 -24.2579 141.211 -22.4804 -13038.6 GPRESSURE: 2248700 14.6224 168.869 -24.9819 32.2 163.295 28.886 210.944 172.287 -936.342 PRESSAVG: 2248700 543.95 -32.3925 -1.39152 -32.3925 637.362 16.4552 20.038 13.5791 -1132.33 GPRESSAVG: 2248700 533.322 -37.9412 -8.50528 -27.9054 637.944 7.29937 8.18505 5.6067 -1125.54 ENERGY: 2248700 6327.1757 12281.4473 5018.8165 251.8357 -113571.1941 1081.3860 2.9317 0.0000 35215.5943 -53392.0069 308.5371 -88607.6013 -53201.4662 309.5458 -12580.9899 -252.8084 455302.6402 16.3262 15.2426 SMD 2248800 -17.013 -5.37324 -16.6281 0 0 -167.425 PRESSURE: 2248800 -11888.7 -19.4146 -22.7272 -19.4146 -11174.2 -306.265 -0.964335 -299.395 -13631.6 GPRESSURE: 2248800 507.408 -41.8496 41.1902 -122.212 739.965 -125.918 176.874 -92.4259 -1158.88 PRESSAVG: 2248800 574.569 27.5719 100.477 27.5719 613.927 -22.758 125.309 -18.0155 -1155.93 GPRESSAVG: 2248800 572.731 23.6374 102.177 25.9419 605.025 -16.0239 127.62 -9.18796 -1159.19 ENERGY: 2248800 6330.0201 12251.0387 4977.1802 243.4667 -113669.0196 1156.2103 3.0178 0.0000 35414.5611 -53293.5247 310.2804 -88708.0858 -53096.1154 309.2996 -12231.4988 29.4973 454774.5113 10.8540 6.1881 SMD 2248900 -17.6123 -5.62722 -17.2031 0 -0 31.9813 PRESSURE: 2248900 -11401.5 24.2242 -77.213 24.2242 -11955.6 256.563 -51.9717 262.924 -13509.5 GPRESSURE: 2248900 737.87 142.643 -6.79305 75.6213 65.6865 190.385 -77.4178 198.325 -1246.87 PRESSAVG: 2248900 581.069 36.6326 84.0001 36.6326 530.467 21.5704 105.397 27.2363 -1057.11 GPRESSAVG: 2248900 586.301 51.8884 80.6062 27.2453 531.599 18.9783 125.821 19.8203 -1062.47 ENERGY: 2248900 6462.4693 12270.5448 5024.0835 267.8921 -113607.3184 1129.9291 4.9236 0.0000 35125.0084 -53322.4675 307.7435 -88447.4759 -53137.3542 309.4721 -12288.8791 -147.7708 455855.2841 18.1427 18.4764 SMD 2249000 -18.0186 -5.54038 -17.858 0 -0 259.16 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2249000 -11742.1 306.295 -114.065 306.295 -11909.1 99.444 -100.443 103.855 -13775 GPRESSURE: 2249000 292.019 56.7156 0.309386 159.674 381.779 179.333 7.12965 -45.9167 -1458.54 PRESSAVG: 2249000 628.754 65.2566 -45.2731 65.2566 518.355 -5.13053 -24.7847 -0.772116 -1067.87 GPRESSAVG: 2249000 637.908 57.0636 -34.4361 75.4573 526.488 -6.91861 -34.4932 -2.93525 -1072.31 TIMING: 2249000 CPU: 22703.7, 0.0229386/step Wall: 22703.7, 0.0229386/step, 31.9228 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2249000 6474.2332 12180.1022 5044.6893 256.8103 -113913.7845 1359.9689 4.7361 0.0000 35306.5614 -53286.6830 309.3341 -88593.2444 -53103.0865 309.2851 -12475.3946 -261.5791 454726.4014 26.4137 30.6944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2249000 WRITING COORDINATES TO DCD FILE AT STEP 2249000 WRITING COORDINATES TO RESTART FILE AT STEP 2249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2249000 FINISHED WRITING RESTART VELOCITIES SMD 2249100 -17.8977 -5.47779 -17.9027 0 -0 274.328 PRESSURE: 2249100 -11358 79.9906 160.653 79.9906 -11710.7 40.0812 176.36 47.1559 -13614.5 GPRESSURE: 2249100 828.029 -46.7239 220.328 -55.3222 653.911 -114.947 152.939 -168.835 -1381.28 PRESSAVG: 2249100 563.772 -48.765 48.5077 -48.765 588.986 4.33089 68.5809 8.2472 -1209.86 GPRESSAVG: 2249100 558.308 -50.4437 29.9715 -53.0985 593.56 10.1096 70.4759 6.41917 -1201.63 ENERGY: 2249100 6392.6290 12131.8080 4988.8053 252.2186 -113579.3988 1247.8624 4.1876 0.0000 35261.8523 -53300.0357 308.9424 -88561.8879 -53109.2168 309.3143 -12227.7459 33.5518 455335.8081 -19.0349 -16.5872 SMD 2249200 -17.2074 -5.38463 -17.4887 0 -0 130.168 PRESSURE: 2249200 -12655.4 336.387 -38.7666 336.387 -12176.9 -55.1552 -21.8594 -52.0726 -13562.3 GPRESSURE: 2249200 110.88 144.586 104.449 166.046 160.54 27.3617 227.042 -161.944 -1174.98 PRESSAVG: 2249200 548.535 -74.6624 -41.6912 -74.6624 677.565 -17.1009 -26.4462 -9.27366 -1064.19 GPRESSAVG: 2249200 549.689 -78.1152 -27.3306 -81.8152 669.138 -17.0959 -31.1077 0.554552 -1065.89 ENERGY: 2249200 6450.4873 12305.7282 5009.9511 247.5387 -113648.2421 1241.5602 2.8315 0.0000 35059.4225 -53330.7226 307.1689 -88390.1451 -53142.7249 309.3547 -12798.2003 -301.1872 455783.1705 53.9695 50.9799 SMD 2249300 -16.7417 -5.45111 -16.8949 0 0 -76.466 PRESSURE: 2249300 -11384.1 166.528 -191.657 166.528 -11705.6 -291.121 -171.669 -285.619 -12986.7 GPRESSURE: 2249300 1040.11 122.061 53.0627 188.113 652.052 -37.6682 163.399 -52.3281 -735.582 PRESSAVG: 2249300 455.39 -49.5512 -69.8962 -49.5512 631.333 -127.362 -52.2198 -125.319 -1056.34 GPRESSAVG: 2249300 454.742 -47.8691 -80.819 -35.8985 627.176 -133.692 -42.3298 -132.265 -1060.32 ENERGY: 2249300 6367.9005 12353.7857 5032.5268 257.5413 -113797.7477 1350.9897 2.6001 0.0000 35056.6826 -53375.7210 307.1449 -88432.4037 -53191.8239 308.6003 -12025.4654 318.8610 454899.0801 10.1282 7.1981 SMD 2249400 -16.7075 -5.36172 -16.7157 0 0 -139.052 PRESSURE: 2249400 -11840.8 101.41 -134.069 101.41 -11283.8 17.9473 -111.538 17.4125 -12831.7 GPRESSURE: 2249400 654.654 39.3798 -226.917 161.717 1009.89 145.103 49.9672 -23.499 -760.778 PRESSAVG: 2249400 577.44 -53.1574 71.2214 -53.1574 599.075 -86.8604 91.2305 -84.2298 -1164.35 GPRESSAVG: 2249400 571.422 -45.926 67.9392 -55.3083 602.937 -72.8798 89.2746 -85.5826 -1161.14 ENERGY: 2249400 6407.2814 12270.0057 4992.8742 238.7290 -113736.2906 1175.2889 2.7552 0.0000 35307.3357 -53342.0205 309.3409 -88649.3562 -53159.4261 308.3267 -11985.4350 301.2567 454319.4107 4.0545 4.4068 SMD 2249500 -17.3601 -5.25735 -17.159 0 -0 14.5876 PRESSURE: 2249500 -12268.8 346.295 -178.868 346.295 -11693.8 25.3513 -160.013 28.9565 -13498 GPRESSURE: 2249500 381.174 213.886 -114.529 187.689 528.447 169.376 34.5595 -89.0791 -1147.9 PRESSAVG: 2249500 491.068 -114.78 8.85955 -114.78 659.48 -84.3391 30.7766 -84.6516 -1153.04 GPRESSAVG: 2249500 489.271 -125.126 17.1632 -113.697 656.544 -88.4076 18.7914 -72.2445 -1150.92 ENERGY: 2249500 6440.9029 12210.1613 5081.6045 253.0484 -113597.8177 1071.1143 2.5074 0.0000 35206.7501 -53331.7288 308.4596 -88538.4788 -53152.6905 309.4009 -12486.8810 -79.4259 454503.0110 -0.8305 -1.7031 SMD 2249600 -18.0049 -5.28599 -17.5668 0 -0 155.894 PRESSURE: 2249600 -11653.2 8.43158 -360.608 8.43158 -12125.5 232.708 -325.005 221.453 -13457 GPRESSURE: 2249600 470.08 -10.7873 -305.009 -84.3456 219.221 195.459 -270.151 12.4342 -1609.37 PRESSAVG: 2249600 491.449 -9.3172 -173.646 -9.3172 670.36 -48.9098 -153.686 -47.5325 -1139.5 GPRESSAVG: 2249600 496.668 -5.07727 -173.547 -6.59075 673.405 -61.5691 -146.176 -50.4568 -1138.87 ENERGY: 2249600 6394.0581 12280.0780 5012.7769 274.5186 -113554.6865 1101.7625 2.9714 0.0000 35185.1319 -53303.3891 308.2702 -88488.5210 -53116.7276 308.6392 -12411.8930 -306.6902 455579.7793 7.4361 10.4012 SMD 2249700 -17.6404 -5.60869 -17.6203 0 -0 174.158 PRESSURE: 2249700 -12030.5 57.3502 -301.435 57.3502 -11139 198.522 -283.348 209.378 -13045.2 GPRESSURE: 2249700 224.798 73.7619 -247.66 144.861 828.652 182.109 -201.525 161.118 -1126.75 PRESSAVG: 2249700 494.563 26.9251 -152.132 26.9251 764.425 -73.3218 -124.268 -71.5034 -1154.69 GPRESSAVG: 2249700 486.49 32.6112 -146.092 20.0509 768.081 -66.0972 -133.754 -77.1895 -1153.71 ENERGY: 2249700 6391.0579 12170.8922 5052.7022 253.8283 -113695.9267 1316.3607 3.7972 0.0000 35180.4985 -53326.7898 308.2296 -88507.2883 -53142.1277 308.7593 -12071.5607 -24.4332 455270.8871 34.7670 33.6220 SMD 2249800 -16.9953 -5.7357 -17.4534 0 -0 115.811 PRESSURE: 2249800 -11276.9 113.529 -403.279 113.529 -11698.3 -13.2482 -379.1 -9.9313 -13266.4 GPRESSURE: 2249800 996.353 92.4464 -210.788 148.634 748.303 117.678 -87.8543 42.7864 -1015.15 PRESSAVG: 2249800 373.181 42.3512 -139.01 42.3512 685.737 -52.6926 -118.126 -43.2854 -1160.96 GPRESSAVG: 2249800 384.452 40.3378 -143.839 44.457 685.103 -55.6482 -113.029 -43.7584 -1153.92 ENERGY: 2249800 6408.2751 12245.2030 5018.0026 242.8471 -113992.1674 1427.0818 4.2436 0.0000 35339.9978 -53306.5165 309.6271 -88646.5143 -53124.4652 308.7741 -12080.5071 243.1679 454729.2693 -34.0148 -28.1205 SMD 2249900 -16.6906 -5.43856 -17.1784 0 -0 19.9305 PRESSURE: 2249900 -12055.9 382.499 -5.16741 382.499 -11519.5 -111.172 31.5217 -111.799 -14034.8 GPRESSURE: 2249900 199.798 367.118 -53.691 348.158 747.833 -40.03 19.6602 110.259 -1791.12 PRESSAVG: 2249900 530.896 87.5285 -108.205 87.5285 713.108 94.1881 -77.1568 93.1392 -1275.4 GPRESSAVG: 2249900 524.199 78.9687 -112.156 82.8342 711.05 92.398 -70.1141 95.7091 -1280.02 ENERGY: 2249900 6443.9462 12271.3719 5052.8332 259.5914 -113602.5893 1235.6162 7.2102 0.0000 34882.9294 -53449.0907 305.6225 -88332.0201 -53268.0484 308.5872 -12536.7292 -281.1626 456014.7315 -10.4666 -14.9244 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2250000 -17.2474 -5.07562 -17.2796 0 -0 54.7354 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2250000 -11958.1 42.48 -182.67 42.48 -11235.1 -107.947 -152.117 -114.839 -13283.3 GPRESSURE: 2250000 418.206 -37.5401 -275.024 82.6176 739.34 -137.146 15.2138 -271.033 -1062.34 PRESSAVG: 2250000 544.959 116.488 -117.823 116.488 761.694 67.2891 -84.0464 64.1478 -1289.59 GPRESSAVG: 2250000 542.915 129.869 -103.65 125.394 751.246 68.7825 -95.6151 54.0541 -1293.29 TIMING: 2250000 CPU: 22726.6, 0.0228524/step Wall: 22726.6, 0.0228524/step, 31.7966 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2250000 6438.4839 12215.5324 5068.7474 245.1983 -113757.6788 1375.6317 6.0654 0.0000 34938.1414 -53469.8783 306.1063 -88408.0197 -53289.1752 307.8516 -12158.8215 31.7370 454733.5740 5.6883 0.2895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250000 WRITING COORDINATES TO DCD FILE AT STEP 2250000 WRITING COORDINATES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART VELOCITIES SMD 2250100 -17.4839 -5.06205 -17.3601 0 -0 82.3803 PRESSURE: 2250100 -11812.3 -111.374 166.101 -111.374 -11867 -185.11 190.382 -185.225 -13495.7 GPRESSURE: 2250100 232.484 163.33 35.9429 107.531 97.9306 -94.7864 204.472 -108.829 -1628.63 PRESSAVG: 2250100 381.011 9.95207 -32.0288 9.95207 829.58 -5.18041 -3.91657 -8.57832 -1237.65 GPRESSAVG: 2250100 381.537 3.14067 -49.6455 -2.69911 839.473 -1.34457 10.3735 -3.82488 -1235.32 ENERGY: 2250100 6404.9420 12275.4145 5023.9787 253.8285 -113627.3256 1248.6911 4.0273 0.0000 35054.6705 -53361.7729 307.1272 -88416.4434 -53169.9246 308.0877 -12391.6970 -432.7378 454973.8734 -9.0187 -4.7712 SMD 2250200 -17.1863 -4.99936 -17.4411 0 -0 110.142 PRESSURE: 2250200 -11039.1 -423.673 -155.611 -423.673 -11216.8 70.0638 -137.197 80.6432 -12468.1 GPRESSURE: 2250200 1057.65 -192.704 -142.228 -241.889 819.242 -1.53653 -94.9931 14.7172 -534.809 PRESSAVG: 2250200 452.782 56.9843 16.5186 56.9843 779.952 31.0919 36.2355 37.0583 -1142.73 GPRESSAVG: 2250200 454.208 53.6028 18.4369 63.2091 780.995 29.7019 24.568 55.8641 -1145.41 ENERGY: 2250200 6418.5653 12213.8637 5051.4103 260.0120 -113781.6932 1400.5411 4.9000 0.0000 35059.1185 -53373.2824 307.1662 -88432.4009 -53191.8993 308.4656 -11574.6950 447.3594 453341.9577 30.0000 29.9325 SMD 2250300 -17.149 -5.34664 -17.2555 0 -0 45.3406 PRESSURE: 2250300 -11646.7 -284.496 -126.339 -284.496 -11950.7 424.065 -97.2233 437.107 -13074.4 GPRESSURE: 2250300 417.314 -235.508 -66.1922 -127.881 246.556 304.085 -75.0589 191.158 -926.071 PRESSAVG: 2250300 439.124 -117.965 -18.4366 -117.965 571.471 75.6251 4.41207 89.4898 -1085.68 GPRESSAVG: 2250300 437.299 -113.589 -22.0578 -119.787 580.816 67.5346 14.1184 80.5631 -1084.55 ENERGY: 2250300 6404.5066 12323.3196 5035.6522 254.0218 -113774.8853 1275.8085 7.2739 0.0000 35042.4650 -53431.8377 307.0203 -88474.3026 -53240.1240 308.1780 -12223.9348 -87.4002 453342.6929 -25.0285 -22.1451 SMD 2250400 -17.1778 -5.70981 -17.3921 0 -0 92.4426 PRESSURE: 2250400 -12021.4 -225.073 330.822 -225.073 -11373.1 28.4821 357.696 38.7621 -13548.7 GPRESSURE: 2250400 353.283 -266.255 282.126 -182.927 772.171 -53.4237 377.227 87.5932 -1435.44 PRESSAVG: 2250400 514.741 -33.3763 -37.3746 -33.3763 782.294 124.893 -9.05243 136.484 -1304.14 GPRESSAVG: 2250400 522.625 -43.8088 -29.2978 -25.8091 785.97 129.772 -13.4432 121.815 -1305.58 ENERGY: 2250400 6396.4354 12186.2337 5049.6406 236.7770 -113916.3889 1374.7454 8.9024 0.0000 35273.0149 -53390.6394 309.0402 -88663.6543 -53205.1215 308.2635 -12314.3972 -103.3298 453344.7422 -2.3695 1.0058 SMD 2250500 -17.0814 -5.51904 -17.6723 0 -0 189.439 PRESSURE: 2250500 -12269.5 -500.3 346.31 -500.3 -12110.6 107.028 362.271 127.121 -13344.6 GPRESSURE: 2250500 298.543 -545.133 339.071 -463.639 417.25 153.116 444.757 43.2381 -1216.35 PRESSAVG: 2250500 460.291 -160.189 63.1753 -160.189 730.993 -81.2315 84.6251 -66.5781 -1188.46 GPRESSAVG: 2250500 463.633 -147.111 57.8539 -171.995 726.975 -80.116 89.8533 -66.3335 -1183.21 ENERGY: 2250500 6351.0786 12318.1154 4986.3612 271.1086 -113675.6089 1299.8355 7.3068 0.0000 34932.6238 -53509.1791 306.0579 -88441.8028 -53327.5013 308.5643 -12574.9279 -166.8522 454461.8621 0.9413 2.4662 SMD 2250600 -16.9974 -4.8762 -17.6168 0 -0 169.79 PRESSURE: 2250600 -11945.9 -116.623 -59.9087 -116.623 -12060.6 276.449 -43.3215 299.168 -13276.4 GPRESSURE: 2250600 671.281 177.023 -124.462 -72.9083 697.272 358.462 -26.0305 252.186 -945.513 PRESSAVG: 2250600 307.664 -81.0148 35.0614 -81.0148 736.161 94.5052 50.8958 113.994 -1082.85 GPRESSAVG: 2250600 301.444 -90.1294 35.5122 -65.0621 739.244 95.3001 42.5978 119.573 -1082.76 ENERGY: 2250600 6476.9060 12386.1586 4986.3366 240.3111 -113989.9944 1338.8720 5.0766 0.0000 35012.9550 -53543.3784 306.7617 -88556.3334 -53357.3833 307.9644 -12427.6180 141.0134 454441.8361 -13.0096 -14.0229 SMD 2250700 -17.5381 -5.14921 -17.1596 0 -0 10.6249 PRESSURE: 2250700 -12033.3 -107.79 49.8577 -107.79 -12065.1 215.39 67.518 237.753 -13296.3 GPRESSURE: 2250700 388.781 140.669 -136.975 -47.9209 221.804 318.99 22.0645 199.269 -1246.48 PRESSAVG: 2250700 405.736 -104.613 -62.0436 -104.613 625.218 156.806 -45.3163 177.623 -1021.16 GPRESSAVG: 2250700 412.153 -101.156 -56.3621 -108.895 614.445 156.451 -50.8258 179.655 -1027.91 ENERGY: 2250700 6363.9286 12236.4806 5092.7722 286.0993 -114007.6682 1302.5290 6.1332 0.0000 35127.1811 -53592.5442 307.7625 -88719.7253 -53401.8277 307.8896 -12464.8710 -211.9648 454204.3462 3.2661 -0.4381 SMD 2250800 -17.6816 -5.70106 -16.6865 0 0 -154.086 PRESSURE: 2250800 -11808.1 -132.76 -124.649 -132.76 -11899.3 258.966 -102.368 273.401 -12990.8 GPRESSURE: 2250800 492.017 -62.2441 -53.5626 -66.0943 712.736 207.57 -147.745 330.605 -766.989 PRESSAVG: 2250800 504.919 -6.81712 -110.217 -6.81712 682.128 165.082 -90.312 180.889 -1029.51 GPRESSAVG: 2250800 497.396 -2.11568 -112.379 -15.1708 677.789 166.62 -87.5345 178.277 -1027 ENERGY: 2250800 6444.0268 12428.1268 4989.7714 263.8147 -113985.4813 1261.5390 4.4203 0.0000 35007.4813 -53586.3009 306.7138 -88593.7822 -53407.4397 307.7572 -12232.7362 145.9214 453780.6516 52.5129 49.3948 SMD 2250900 -17.6993 -5.82504 -16.952 0 0 -62.1881 PRESSURE: 2250900 -12501.6 -101.576 136.507 -101.576 -12201.5 -19.3805 152.155 -5.11631 -13574.4 GPRESSURE: 2250900 -188.911 3.07826 89.6008 55.0498 89.5165 -107.674 -86.5879 -150.815 -1432.53 PRESSAVG: 2250900 509.124 -12.9165 -69.0311 -12.9165 455.39 27.7455 -51.5325 41.4307 -947.623 GPRESSAVG: 2250900 511.969 -23.0385 -68.3492 -9.47685 460.429 27.1332 -46.4358 39.8616 -949.306 ENERGY: 2250900 6267.3583 12356.5299 5034.0486 260.0468 -113543.3571 935.7033 3.0373 0.0000 35032.8744 -53653.7584 306.9363 -88686.6328 -53460.2758 308.0383 -12759.1877 -510.6400 455114.5465 5.6303 7.6973 SMD 2251000 -17.595 -5.47759 -17.5389 0 -0 141.359 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2251000 -11485.4 -258.71 110.329 -258.71 -11342.2 102.207 122.011 120.348 -12967.9 GPRESSURE: 2251000 455.923 -0.2224 -41.0732 -62.5677 764.832 -218.107 -28.5122 -95.9276 -901.005 PRESSAVG: 2251000 560.646 43.3409 8.99581 43.3409 450.446 9.46293 20.8107 23.4919 -941.495 GPRESSAVG: 2251000 552.178 43.7125 6.68192 46.0872 454.214 8.36598 16.7279 40.3697 -945.325 TIMING: 2251000 CPU: 22749.4, 0.02281/step Wall: 22749.4, 0.02281/step, 31.7313 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2251000 6339.5860 12117.3252 5027.2280 251.4256 -113844.5934 1505.4477 2.2349 0.0000 34989.3644 -53611.9816 306.5550 -88601.3459 -53432.5937 307.4397 -11931.8157 106.5832 454305.7802 23.1992 20.3557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2251000 WRITING COORDINATES TO DCD FILE AT STEP 2251000 WRITING COORDINATES TO RESTART FILE AT STEP 2251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2251000 FINISHED WRITING RESTART VELOCITIES SMD 2251100 -17.6543 -5.11944 -17.6762 0 -0 188.702 PRESSURE: 2251100 -12273.7 -14.4148 21.2884 -14.4148 -11669.5 -86.0828 35.7263 -74.4902 -13501.8 GPRESSURE: 2251100 252.664 76.9934 -58.1221 73.9783 583.611 -78.4627 -28.1266 35.0436 -1374.87 PRESSAVG: 2251100 552.454 -59.3912 -15.6606 -59.3912 554.661 -6.81618 -4.17794 10.4153 -1161.38 GPRESSAVG: 2251100 550.634 -53.9067 -8.41434 -68.7862 555.797 -9.03448 -8.3925 -3.48451 -1149.66 ENERGY: 2251100 6390.0830 12228.3980 4941.8662 257.9509 -113761.6982 1097.6136 4.1153 0.0000 35289.5046 -53552.1665 309.1847 -88841.6711 -53364.0418 307.5568 -12481.6701 -179.5322 455273.6548 -18.0896 -14.4105 SMD 2251200 -17.7801 -5.2591 -17.287 0 -0 53.1636 PRESSURE: 2251200 -12259.2 44.1975 -209.286 44.1975 -12100.8 -32.0485 -190.086 -14.5252 -13466.1 GPRESSURE: 2251200 284.748 16.0041 -111.903 -35.8201 622.999 81.985 -159.878 -4.83965 -1342.28 PRESSAVG: 2251200 535.867 10.0171 23.6456 10.0171 566.989 121.654 40.4065 136.706 -1085.6 GPRESSAVG: 2251200 539.584 9.42984 17.3069 22.6728 569.246 119.285 40.0135 130.14 -1085.21 ENERGY: 2251200 6317.4341 12273.9800 4974.8442 256.2391 -113879.8153 1384.9015 5.0154 0.0000 35199.8120 -53467.5891 308.3989 -88667.4011 -53284.2559 308.9668 -12608.7022 -144.8450 454919.0501 5.7513 7.8749 LDB: ============= START OF LOAD BALANCING ============== 22761.6 LDB: ============== END OF LOAD BALANCING =============== 22761.6 SMD 2251300 -17.5768 -5.98942 -16.7891 0 0 -120.157 PRESSURE: 2251300 -11575.1 206.619 -110.354 206.619 -11726.3 -286.622 -88.6583 -276.624 -12769.7 GPRESSURE: 2251300 711.725 -81.6202 28.8933 65.9254 837.53 -112.549 -141.307 10.5069 -537.027 PRESSAVG: 2251300 523.041 42.4581 79.3105 42.4581 407.314 82.3087 99.5415 100.42 -994.972 GPRESSAVG: 2251300 526.526 50.7338 82.4176 32.8676 397.867 79.3641 110.287 108.216 -1001.79 ENERGY: 2251300 6351.5210 12169.8973 5009.7103 261.4939 -113777.2587 1317.6237 3.3676 0.0000 35053.4161 -53610.2288 307.1162 -88663.6450 -53426.3541 308.4005 -12023.6999 337.4095 455399.5173 -21.5388 -25.7992 LDB: ============= START OF LOAD BALANCING ============== 22763.8 LDB: TIME 22763.8 LOAD: AVG 1.50981 MAX 1.52709 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22581 LDB: TIME 22763.8 LOAD: AVG 1.50981 MAX 1.52709 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22581 LDB: ============== END OF LOAD BALANCING =============== 22763.8 SMD 2251400 -17.4681 -6.18914 -16.7838 0 0 -122.343 PRESSURE: 2251400 -11599.6 352.28 51.7713 352.28 -11986.8 -291.444 75.7603 -273.911 -13493 GPRESSURE: 2251400 706.868 -46.0122 -52.3674 -60.3359 434.929 21.5117 -67.543 -177.993 -1101.01 PRESSAVG: 2251400 661.565 112.223 46.8893 112.223 310.095 41.849 70.8142 57.9587 -1048.66 GPRESSAVG: 2251400 662.11 108.806 50.9311 112.87 315.19 47.1162 63.0127 58.5523 -1045.31 ENERGY: 2251400 6388.6482 12070.4894 5023.5076 264.1644 -113863.8525 1326.4830 2.8932 0.0000 35193.4465 -53594.2202 308.3431 -88787.6667 -53408.0657 307.8835 -12359.7750 13.5958 454505.4059 -25.6684 -22.6690 SMD 2251500 -17.5357 -5.42891 -17.2212 0 -0 29.2578 PRESSURE: 2251500 -11819.5 158.798 -99.8474 158.798 -11751.4 185.907 -80.2603 207.959 -13158.4 GPRESSURE: 2251500 530.967 194.577 18.2586 -9.07341 276.022 159.765 -111.108 300.525 -989.107 PRESSAVG: 2251500 616.434 74.3506 -32.1181 74.3506 434.875 45.2417 -11.6988 65.9395 -1068.76 GPRESSAVG: 2251500 608.719 65.0952 -40.2521 69.6837 432.278 43.7242 -6.44934 65.6867 -1062.23 ENERGY: 2251500 6327.5728 12110.3903 4962.2980 258.0415 -113629.5329 1200.0896 4.8341 0.0000 35235.0901 -53531.2165 308.7079 -88766.3066 -53339.8511 307.7455 -12243.1130 -60.7062 454548.7828 -5.8178 -7.0772 SMD 2251600 -17.4914 -5.23109 -17.3426 0 -0 71.0682 PRESSURE: 2251600 -11969.9 208.468 -155.922 208.468 -11629.4 93.7337 -137.276 122.978 -13712.2 GPRESSURE: 2251600 288.24 140.169 -76.9994 147.732 299.491 -99.9842 -12.9495 -78.2773 -1557.7 PRESSAVG: 2251600 715.897 10.4107 -64.2306 10.4107 520.9 23.9436 -46.4203 49.4753 -1067.45 GPRESSAVG: 2251600 720.98 22.0255 -64.8903 21.2116 524.993 30.8208 -45.4486 49.1406 -1084.95 ENERGY: 2251600 6463.0490 12189.2127 5044.9063 249.2910 -113818.8733 1317.0958 5.6551 0.0000 34997.8094 -53551.8538 306.6290 -88549.6633 -53363.7831 308.2778 -12437.1716 -323.3224 454204.7797 56.4489 53.6748 SMD 2251700 -18.1439 -5.75737 -16.9801 0 0 -55.1947 PRESSURE: 2251700 -11145 147.162 -133.934 147.162 -11168.1 152.782 -110.512 175.282 -13587.7 GPRESSURE: 2251700 931.198 245.56 23.1369 115.772 954.979 233.812 -91.3296 153.201 -1248.64 PRESSAVG: 2251700 601.388 90.3943 -42.9386 90.3943 657.996 118.439 -21.7753 141.78 -1251.21 GPRESSAVG: 2251700 605.627 87.6838 -33.991 96.0256 655.069 106.882 -27.1533 139.241 -1245.22 ENERGY: 2251700 6285.6752 12285.1395 4986.9973 264.3258 -113724.4627 1284.9277 4.9601 0.0000 35042.4658 -53569.9712 307.0203 -88612.4370 -53390.6188 307.7639 -11966.9334 212.5126 454420.9354 2.7248 5.1596 SMD 2251800 -18.3544 -6.04587 -16.5939 0 0 -189.724 PRESSURE: 2251800 -11406.5 183.06 113.747 183.06 -11918.9 -422.428 138.129 -400.17 -13840.9 GPRESSURE: 2251800 643.13 63.3994 205.098 -16.7262 341.048 -171.681 366.785 -13.4695 -1589.95 PRESSAVG: 2251800 555.962 30.2236 -3.82219 30.2236 602.616 1.36441 22.3459 26.2231 -1242.59 GPRESSAVG: 2251800 553.358 29.2645 -19.427 17.2108 609.006 16.6216 24.6594 28.3459 -1235.09 ENERGY: 2251800 6337.8014 12069.7404 4967.3732 234.9388 -113484.1640 1107.8644 3.8208 0.0000 35139.4586 -53623.1662 307.8701 -88762.6248 -53430.6106 307.2288 -12388.7516 -201.9235 455020.8311 -28.0053 -24.2428 SMD 2251900 -18.0443 -5.99032 -16.6071 0 0 -185.474 PRESSURE: 2251900 -11972 650.373 -283.056 650.373 -11722.4 -81.9746 -264.999 -64.9362 -13090.4 GPRESSURE: 2251900 612.063 455.13 -110.431 442.946 551.317 -6.12249 55.6367 152.123 -938.203 PRESSAVG: 2251900 536.602 48.4325 -14.941 48.4325 619.12 142.888 7.27726 161.401 -1096.63 GPRESSAVG: 2251900 542.926 49.1846 -12.6743 52.5534 615.234 135.434 16.1004 166.376 -1103.72 ENERGY: 2251900 6368.9538 12212.2514 5014.9963 232.4156 -113758.8270 1271.5085 2.5335 0.0000 35059.0669 -53597.1010 307.1657 -88656.1679 -53416.6641 308.2657 -12261.5987 75.0590 455020.3228 19.6964 18.1451 SMD 2252000 -17.9 -5.67586 -17.2062 0 -0 22.2998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2252000 -12510.6 242.718 4.04222 242.718 -12028.3 195.84 28.8395 219.834 -13979.2 GPRESSURE: 2252000 38.6641 160.726 -95.7479 218.268 341.877 195.948 81.0265 187.772 -1518.52 PRESSAVG: 2252000 598.566 34.6682 -76.735 34.6682 636.616 11.3842 -56.1833 31.198 -1138.18 GPRESSAVG: 2252000 599.894 36.5103 -74.5472 41.1336 627.545 13.4947 -66.3727 26.2846 -1130.21 TIMING: 2252000 CPU: 22772.2, 0.0228576/step Wall: 22772.2, 0.0228576/step, 31.791 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2252000 6428.1456 12274.9558 5000.0067 263.1729 -113530.5564 1012.8334 4.5906 0.0000 34993.5721 -53553.2794 306.5919 -88546.8515 -53370.5962 308.2654 -12839.3783 -379.3261 455336.4471 32.3332 32.4109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2252000 WRITING COORDINATES TO DCD FILE AT STEP 2252000 WRITING COORDINATES TO RESTART FILE AT STEP 2252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2252000 FINISHED WRITING RESTART VELOCITIES SMD 2252100 -17.5564 -5.31144 -17.9053 0 -0 264.828 PRESSURE: 2252100 -11595.5 -156.003 117.121 -156.003 -11978.1 158.461 130.642 180.1 -13002.4 GPRESSURE: 2252100 778.445 -142.849 206.28 -147.342 722.573 138.77 226.411 187.328 -1033.89 PRESSAVG: 2252100 414.485 5.47277 -26.1994 5.47277 653.866 63.0727 -8.17281 87.1245 -1155.27 GPRESSAVG: 2252100 407.305 11.3278 -19.8848 3.91004 655.161 66.4376 -6.44645 71.227 -1157.53 ENERGY: 2252100 6316.7047 12096.4570 5027.4053 232.4889 -113569.8456 1214.4147 3.7141 0.0000 35098.6662 -53579.9947 307.5127 -88678.6609 -53395.4744 307.6872 -12191.9865 155.7102 455030.5698 -28.9714 -31.6871 SMD 2252200 -17.0063 -5.37016 -17.7879 0 -0 223.682 PRESSURE: 2252200 -11996 -283.211 -141.369 -283.211 -11459.8 75.5571 -122.315 99.0055 -12706.4 GPRESSURE: 2252200 504.274 -14.0961 -49.3672 4.87374 897.597 -24.2807 -192.213 145.617 -909.221 PRESSAVG: 2252200 460.725 8.11997 -124.334 8.11997 658.943 11.2748 -108.011 34.8197 -1080.55 GPRESSAVG: 2252200 458.168 -2.10516 -119.544 5.77457 662.82 7.28617 -110.623 45.1174 -1092.44 ENERGY: 2252200 6358.7503 12307.1965 5043.1403 251.7469 -113721.4655 1206.1504 3.9302 0.0000 34919.7714 -53630.7795 305.9453 -88550.5509 -53446.1730 307.6969 -12054.0812 164.2168 454727.3046 13.0396 9.5168 SMD 2252300 -17.315 -5.71256 -17.4547 0 -0 107.591 PRESSURE: 2252300 -11940.7 -102.374 -419.633 -102.374 -11026.2 243.414 -398.304 255.241 -12814.5 GPRESSURE: 2252300 384.406 64.6965 -279.26 115.743 1036.78 18.2791 -273.604 340.834 -935.347 PRESSAVG: 2252300 305.126 9.17567 -192.874 9.17567 737.685 53.5915 -175.558 68.7312 -1034.89 GPRESSAVG: 2252300 309.622 18.1307 -192.14 9.49505 735.131 48.521 -170.423 74.8832 -1032.94 ENERGY: 2252300 6301.8651 12264.3338 5046.1374 228.6122 -113560.6767 1170.1190 3.2795 0.0000 34931.9236 -53614.4060 306.0518 -88546.3297 -53423.5645 306.3855 -11927.1623 161.9463 454948.9418 2.6415 3.9392 SMD 2252400 -17.8654 -6.15502 -17.1054 0 0 -14.1049 PRESSURE: 2252400 -11585.8 -79.5358 -299.889 -79.5358 -11714.6 129.929 -279.755 139.278 -12634.3 GPRESSURE: 2252400 861.367 262.801 -496.372 -48.373 670.189 -66.0096 -308.884 61.3788 -722.183 PRESSAVG: 2252400 410.193 59.045 -209.43 59.045 657.375 40.9495 -186.734 53.301 -1076.32 GPRESSAVG: 2252400 410.203 44.9108 -208.432 69.4273 662.054 44.3043 -190.836 57.3878 -1072.5 ENERGY: 2252400 6318.5986 12169.6373 5061.0775 232.5550 -113980.3986 1478.0344 2.7412 0.0000 35043.9694 -53673.7852 307.0335 -88717.7546 -53492.6712 306.7463 -11978.2131 269.7909 453745.3228 -2.9159 -0.0824 SMD 2252500 -18.0605 -6.28585 -16.8 0 0 -120.536 PRESSURE: 2252500 -12009.5 162.7 317.777 162.7 -11977.9 322.564 335.1 325.586 -13209.4 GPRESSURE: 2252500 459.454 180.657 59.6871 251.308 321.952 323.976 220.165 177.266 -1150.71 PRESSAVG: 2252500 526.803 66.7047 -24.2207 66.7047 600.468 90.6824 -5.38274 95.8653 -1062.13 GPRESSAVG: 2252500 521.882 71.9431 -27.6662 63.3305 605.333 84.1972 0.123245 82.8096 -1062.48 ENERGY: 2252500 6300.5110 12250.5709 5001.4302 233.0110 -113334.6215 1031.0015 2.5906 0.0000 34868.9975 -53646.5088 305.5005 -88515.5062 -53464.3233 307.1746 -12398.9460 -123.1001 454944.1374 21.7128 21.5768 SMD 2252600 -17.6914 -6.09703 -16.8835 0 0 -91.8773 PRESSURE: 2252600 -12382.1 295.744 -106.739 295.744 -12115.4 -262.53 -89.7875 -250.696 -13772.3 GPRESSURE: 2252600 223.941 194.176 -140.047 155.003 220.741 -242.86 -151.518 83.2209 -1600.14 PRESSAVG: 2252600 502.048 40.1506 -5.07073 40.1506 516.872 0.0527783 13.7223 5.78492 -1050.76 GPRESSAVG: 2252600 501.166 43.9699 -4.64172 32.1213 510 -1.12658 7.32373 18.2797 -1048.23 ENERGY: 2252600 6401.1858 12190.0773 5068.1222 228.6242 -113707.2094 1152.7539 3.2162 0.0000 34991.4997 -53671.7301 306.5738 -88663.2298 -53490.1212 306.9247 -12756.6062 -385.1517 454553.7747 -10.6129 -12.3530 SMD 2252700 -17.2067 -5.5762 -16.6552 0 0 -171.534 PRESSURE: 2252700 -10843.3 -36.7012 -89.7259 -36.7012 -11022.7 -180.232 -81.1139 -169.828 -12487.2 GPRESSURE: 2252700 1177.76 27.6078 -110.126 105.268 1468.18 -127.318 -104.346 -173.203 -499.895 PRESSAVG: 2252700 456.092 86.4565 -127.449 86.4565 577.528 -36.9108 -113.958 -22.1994 -1089.5 GPRESSAVG: 2252700 452.459 89.1513 -134.418 78.5286 576.152 -23.3974 -110.169 -15.1373 -1087.37 ENERGY: 2252700 6291.2597 12131.6062 5080.8589 249.5367 -113811.2544 1401.9772 0.9976 0.0000 34972.7808 -53682.2372 306.4098 -88655.0180 -53499.3429 306.5372 -11451.0243 715.3479 454647.4216 -18.6277 -19.5853 SMD 2252800 -17.0353 -5.51833 -16.9105 0 0 -83.2134 PRESSURE: 2252800 -11559.6 281.709 -219.445 281.709 -11851 -23.7683 -208.659 -13.1719 -13444.1 GPRESSURE: 2252800 349.53 237.403 -315.237 270.705 459.777 -152.594 -191.921 -40.2093 -1357.55 PRESSAVG: 2252800 552.687 95.8487 -120.408 95.8487 505.165 -19.3841 -110.734 -4.94701 -994.085 GPRESSAVG: 2252800 553.108 94.3218 -119.62 96.3597 503.088 -23.9955 -110.623 -21.6515 -995.243 ENERGY: 2252800 6283.4765 12311.9855 5075.0592 223.6558 -113687.5986 1248.0438 1.4878 0.0000 34896.9662 -53646.9236 305.7455 -88543.8899 -53464.9285 306.5063 -12284.9005 -182.7461 454907.4520 21.2555 20.3176 SMD 2252900 -16.8974 -5.93152 -16.98 0 0 -59.4195 PRESSURE: 2252900 -11796.7 507.953 -97.7632 507.953 -12059.8 -82.3217 -79.6723 -75.1574 -12835.9 GPRESSURE: 2252900 388.23 338.645 -122.507 239.873 222.156 -156.987 -184.105 -133.494 -890.466 PRESSAVG: 2252900 574.985 1.64919 -87.7498 1.64919 470.238 10.5208 -72.1778 15.1399 -994.936 GPRESSAVG: 2252900 579.929 -4.82756 -96.3545 6.58559 470.074 6.79239 -67.7668 25.6602 -991.512 ENERGY: 2252900 6360.5172 12251.2820 5048.2533 269.8377 -113711.0635 1222.2648 3.2055 0.0000 34823.3177 -53732.3853 305.1003 -88555.7030 -53547.1428 306.9521 -12230.7792 -93.3600 454797.3095 16.7620 19.4968 SMD 2253000 -17.4425 -6.21326 -16.9719 0 0 -62.556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2253000 -11200.7 525.114 -57.5769 525.114 -11346.2 -182.631 -39.6609 -166.071 -12682.9 GPRESSURE: 2253000 717.153 193.475 126.366 168.218 860.897 -73.7514 -8.80831 -108.672 -647.848 PRESSAVG: 2253000 442.259 112.803 -54.2236 112.803 614.428 -123.994 -38.5224 -108.536 -1031.76 GPRESSAVG: 2253000 445.675 113.823 -48.2834 112.067 626.016 -123.59 -43.1137 -102.389 -1041.83 TIMING: 2253000 CPU: 22795.1, 0.0228731/step Wall: 22795.1, 0.0228731/step, 31.8063 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2253000 6286.2842 12188.3485 5060.0159 249.8138 -113728.2171 1236.9815 4.9894 0.0000 34906.7678 -53795.0158 305.8314 -88701.7837 -53612.3502 306.9386 -11743.2538 310.0674 453659.3375 8.3075 9.9528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2253000 WRITING COORDINATES TO DCD FILE AT STEP 2253000 WRITING COORDINATES TO RESTART FILE AT STEP 2253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2253000 FINISHED WRITING RESTART VELOCITIES SMD 2253100 -17.6608 -6.04488 -16.9778 0 0 -60.8803 PRESSURE: 2253100 -12124.6 53.3639 -125.414 53.3639 -11482.1 -272.139 -111.622 -243.79 -13134.9 GPRESSURE: 2253100 236.599 27.3709 -45.0129 -24.8999 851.785 -213.309 -82.5647 -84.2717 -895.024 PRESSAVG: 2253100 430.147 106.932 -59.2098 106.932 715.668 -44.5434 -44.4069 -22.3809 -1033.28 GPRESSAVG: 2253100 435.13 106.106 -52.6486 111.162 705.998 -46.5789 -39.0331 -38.0436 -1027.53 ENERGY: 2253100 6309.3358 12105.3138 5065.8319 257.7124 -113912.7208 1322.3053 4.5730 0.0000 34991.9245 -53855.7241 306.5775 -88847.6486 -53663.8528 306.5309 -12247.2285 64.4533 453511.6895 37.5130 37.8644 SMD 2253200 -18.0167 -5.27567 -17.2088 0 -0 19.0381 PRESSURE: 2253200 -12276.6 280.597 56.3041 280.597 -11625.7 -299.119 80.3734 -282.647 -12839.1 GPRESSURE: 2253200 126.682 14.9068 73.9005 28.4376 725.364 -140.456 65.6244 -190.906 -798.473 PRESSAVG: 2253200 333.118 55.8761 -151.526 55.8761 647.578 -28.8011 -135.123 -5.9934 -1024.1 GPRESSAVG: 2253200 338.696 64.1184 -157.718 57.3496 645.68 -19.4914 -137.234 -8.94358 -1025.22 ENERGY: 2253200 6384.8508 12056.3146 5063.5363 224.4866 -113772.2620 1362.0003 2.7480 0.0000 34847.4859 -53830.8394 305.3120 -88678.3253 -53647.0456 306.5456 -12247.1419 17.8577 454345.8150 -14.4667 -13.6145 SMD 2253300 -17.5547 -5.21767 -17.1944 0 -0 13.6976 PRESSURE: 2253300 -11787.2 340.205 -66.3533 340.205 -11579.6 196.578 -56.3143 221.838 -12366.3 GPRESSURE: 2253300 767.974 98.8942 -96.2448 13.9648 1015.09 163.331 -5.57736 157.849 -314.245 PRESSAVG: 2253300 404.562 -14.8507 -64.7296 -14.8507 653.058 4.70658 -49.4311 27.9834 -1040.18 GPRESSAVG: 2253300 399.703 -11.891 -61.0771 -20.0804 658.826 1.5026 -57.3745 27.3945 -1048.46 ENERGY: 2253300 6306.3007 12137.5098 4984.8537 247.3002 -113715.7773 1172.0267 2.7973 0.0000 35116.9362 -53748.0527 307.6728 -88864.9889 -53561.4754 307.1231 -11911.0423 489.6070 454284.1153 5.8126 3.3563 SMD 2253400 -17.1135 -5.52959 -17.0565 0 0 -34.5603 PRESSURE: 2253400 -12877 -95.4838 -142.503 -95.4838 -11987.3 39.9559 -132.069 75.9417 -14005.8 GPRESSURE: 2253400 -309.844 -153.342 -81.0157 8.54748 327.585 -2.27858 -91.8494 -126.699 -1553.56 PRESSAVG: 2253400 427.358 91.2182 3.64461 91.2182 600.361 -74.0368 11.9486 -45.0748 -995.3 GPRESSAVG: 2253400 414.104 82.4468 -5.98335 104.968 603.069 -79.0083 20.9072 -34.3613 -985.117 ENERGY: 2253400 6288.9165 12135.8134 5018.0641 249.0710 -113572.5538 1122.6365 4.9427 0.0000 34953.9826 -53799.1271 306.2451 -88753.1097 -53605.2210 306.9379 -12956.6980 -511.9382 455305.6111 10.8064 10.6855 SMD 2253500 -17.1022 -5.83221 -16.7299 0 0 -148.361 PRESSURE: 2253500 -11713.1 219.05 195.342 219.05 -11622.4 263.491 206.807 289.702 -12924.3 GPRESSURE: 2253500 575.392 137.848 -29.2612 151.039 443.399 25.4287 53.6405 26.5039 -943.209 PRESSAVG: 2253500 363.443 35.903 -36.2079 35.903 626.154 -34.7479 -25.6084 -6.73565 -1069.9 GPRESSAVG: 2253500 366.298 37.7732 -33.3854 29.3598 619.399 -25.5048 -24.1169 -13.1094 -1074.42 ENERGY: 2253500 6300.8400 12149.5752 4992.1879 250.3376 -113419.8611 997.0423 3.7363 0.0000 34925.8097 -53800.3320 305.9982 -88726.1417 -53617.5509 306.0710 -12086.5814 25.1938 455470.1861 -26.7667 -29.5752 SMD 2253600 -17.5464 -6.21554 -17.0336 0 0 -43.205 PRESSURE: 2253600 -12337.8 49.6726 512.423 49.6726 -11872.7 -102.914 529.301 -88.174 -13200.2 GPRESSURE: 2253600 212.468 124.293 240.763 18.0809 260.359 -23.2798 -31.8199 -46.5768 -1397.04 PRESSAVG: 2253600 517.581 44.8584 51.946 44.8584 677.25 -18.5327 64.2889 3.13979 -1089.95 GPRESSAVG: 2253600 517.015 39.7811 58.352 51.6191 681.13 -15.5196 53.7684 -7.08155 -1090.59 ENERGY: 2253600 6351.4680 12067.0483 4953.3227 270.1004 -113873.4094 1279.3047 2.7602 0.0000 35119.5847 -53829.8203 307.6960 -88949.4049 -53641.2339 306.3261 -12470.2367 -308.0692 454835.9910 34.9611 35.8501 SMD 2253700 -17.8592 -6.03779 -17.2018 0 -0 14.861 PRESSURE: 2253700 -11617.1 208.126 395.158 208.126 -11529.3 -183.902 404.961 -177.034 -13262.8 GPRESSURE: 2253700 735.147 212.639 229.794 218.356 695.992 -189.439 364.495 33.439 -1165.04 PRESSAVG: 2253700 509.186 65.7975 32.2969 65.7975 542.813 -39.3693 47.314 -29.097 -1170.24 GPRESSAVG: 2253700 515.834 67.7578 30.0661 59.8677 547.271 -46.3459 57.4756 -11.5023 -1165.47 ENERGY: 2253700 6382.7990 12134.5418 5030.8126 257.4716 -114135.7127 1514.5940 2.2955 0.0000 35086.6821 -53726.5161 307.4077 -88813.1982 -53544.7349 307.4786 -12136.3926 88.6996 454402.1580 -39.4138 -34.1224 SMD 2253800 -17.908 -5.38086 -17.1646 0 -0 1.58571 PRESSURE: 2253800 -11638.5 324.308 20.1138 324.308 -11314.8 276.879 30.075 290.642 -12948.3 GPRESSURE: 2253800 455.649 325.286 158.28 257.091 1117.25 196.321 176.129 258.707 -991.794 PRESSAVG: 2253800 556.612 134.425 122.133 134.425 604.956 -67.3373 131.015 -56.9431 -1154.69 GPRESSAVG: 2253800 555.461 131.324 127.01 134.061 600.52 -67.0771 141.675 -59.4688 -1155.13 ENERGY: 2253800 6379.4452 12072.4078 5026.0220 232.3318 -113690.4601 1242.4542 2.3658 0.0000 34976.3642 -53759.0692 306.4411 -88735.4334 -53575.7020 306.7406 -11967.2037 193.7008 455060.8795 2.2934 0.2841 SMD 2253900 -17.8439 -5.23785 -16.9967 0 0 -57.0633 PRESSURE: 2253900 -11310.2 6.11292 22.5537 6.11292 -12028.6 -184.814 28.2059 -173.72 -13572 GPRESSURE: 2253900 837.139 46.9389 42.217 76.1111 744.028 -75.9401 106.319 -115.828 -1097.98 PRESSAVG: 2253900 524.59 0.271962 52.4949 0.271962 578.101 -97.1945 64.1785 -83.6677 -1135.85 GPRESSAVG: 2253900 521.505 4.24045 51.4859 -8.71102 577.548 -95.8454 47.2433 -72.7953 -1130.51 ENERGY: 2253900 6383.0325 12151.9842 5003.0874 250.1552 -113939.3254 1241.5777 1.4215 0.0000 35200.8145 -53707.2524 308.4076 -88908.0669 -53524.2283 308.0146 -12303.5888 161.0635 454008.0040 -11.0531 -10.4846 SMD 2254000 -17.4565 -5.56421 -16.8138 0 0 -120.961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2254000 -10946.1 -31.9447 -551.026 -31.9447 -11888.4 356.146 -536.554 369.652 -13812 GPRESSURE: 2254000 1184.37 102.777 -76.9326 -5.38808 788.727 336.157 -264.487 344.646 -1169.14 PRESSAVG: 2254000 655.765 65.454 10.5833 65.454 572.36 -27.406 23.4615 -16.1214 -1180.24 GPRESSAVG: 2254000 654.673 73.8719 5.25811 65.5361 572.528 -37.6714 32.0945 -17.6939 -1176.74 TIMING: 2254000 CPU: 22818, 0.0229171/step Wall: 22818, 0.0229171/step, 31.8611 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2254000 6322.9642 12311.2436 5042.2071 251.9340 -114088.9318 1493.3224 2.4937 0.0000 35005.9182 -53658.8486 306.7001 -88664.7668 -53481.2195 307.7182 -12215.4723 267.9860 453737.6731 15.9606 16.8189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2254000 WRITING COORDINATES TO DCD FILE AT STEP 2254000 WRITING COORDINATES TO RESTART FILE AT STEP 2254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2254000 FINISHED WRITING RESTART VELOCITIES SMD 2254100 -16.9166 -5.96897 -16.7925 0 0 -128.7 PRESSURE: 2254100 -11556.1 152.631 156.769 152.631 -11405.2 116.842 177.266 135.908 -13598.3 GPRESSURE: 2254100 560.716 99.1087 60.765 183.532 679.263 268.449 239.288 262.241 -1080.8 PRESSAVG: 2254100 590.865 59.7336 46.6521 59.7336 563.279 46.0873 63.6873 65.5972 -1134.4 GPRESSAVG: 2254100 596.891 57.0427 56.4301 73.1285 548.878 43.6115 61.0623 63.0633 -1137.84 ENERGY: 2254100 6399.6330 12153.3343 5036.7541 238.8140 -113798.3416 1274.8397 4.1795 0.0000 35012.3452 -53678.4418 306.7564 -88690.7871 -53494.2425 307.6884 -12186.5356 53.0595 454231.1567 6.5804 2.6430 SMD 2254200 -16.854 -5.89996 -17.255 0 -0 31.6078 PRESSURE: 2254200 -11537.5 94.0128 -184.808 94.0128 -12236.1 138.237 -162.802 144.926 -13981.3 GPRESSURE: 2254200 322.862 228.525 -165.563 162.317 9.34625 254.029 16.5544 212.653 -1701.89 PRESSAVG: 2254200 562.002 133.996 58.7342 133.996 557.32 67.0095 79.1614 78.4739 -1079.13 GPRESSAVG: 2254200 561.329 136.55 42.2225 124.788 567.454 82.2404 85.1774 60.7601 -1077.14 ENERGY: 2254200 6404.9533 12316.4087 4987.8985 249.9883 -113566.7673 940.8130 2.8315 0.0000 34997.9410 -53665.9330 306.6302 -88663.8740 -53484.6519 306.9178 -12584.9615 -456.5594 455419.2374 13.3975 17.2145 SMD 2254300 -17.7202 -5.60495 -17.5921 0 -0 148.379 PRESSURE: 2254300 -11560.1 -212.7 -54.3831 -212.7 -11478.9 64.6703 -41.0345 75.8094 -13147.6 GPRESSURE: 2254300 584.818 -41.6106 210.356 41.0942 867.194 109.766 104.281 259.231 -1090.38 PRESSAVG: 2254300 603.764 44.6752 57.3575 44.6752 606.006 -44.4757 73.8128 -37.4027 -1217.43 GPRESSAVG: 2254300 601.637 32.7365 69.6025 49.686 616.86 -46.6068 66.4788 -28.9658 -1222.58 ENERGY: 2254300 6398.2158 12223.3102 5045.1386 242.8300 -113786.1258 1348.6452 2.2199 0.0000 34911.7160 -53614.0501 305.8747 -88525.7661 -53439.9346 307.2204 -12062.2080 120.5451 453735.0594 -2.5538 -1.3618 SMD 2254400 -18.0413 -5.30142 -17.7299 0 -0 195.904 PRESSURE: 2254400 -11549.4 47.9244 -20.9067 47.9244 -11871.6 71.5951 1.30559 79.6292 -12664.5 GPRESSURE: 2254400 822.84 129.24 132.977 179.61 495.12 33.378 51.0944 53.4865 -746.791 PRESSAVG: 2254400 530.504 56.0607 49.5459 56.0607 717.732 -3.45246 73.0519 4.54263 -1248.41 GPRESSAVG: 2254400 535.654 53.4339 38.7974 65.2574 713.596 -3.08879 77.385 0.525109 -1247.11 ENERGY: 2254400 6418.9544 12374.0188 5019.7416 236.8419 -113905.7580 1210.8542 4.5289 0.0000 35111.7031 -53529.1152 307.6269 -88640.8182 -53347.7741 308.3509 -12028.4794 190.3896 454376.6864 -0.0581 0.7129 SMD 2254500 -17.0164 -5.18455 -17.2921 0 -0 43.4725 PRESSURE: 2254500 -12374.8 -15.1473 -15.4858 -15.1473 -12520.7 149.035 0.277331 155.703 -14212.4 GPRESSURE: 2254500 135.297 187.522 165.165 127.18 -45.697 76.5175 78.1348 225.55 -1807.65 PRESSAVG: 2254500 490.189 99.0694 -70.6974 99.0694 683.415 76.1424 -60.9375 83.0958 -1220.3 GPRESSAVG: 2254500 494.802 103.953 -62.3841 95.9653 671.733 63.4007 -70.4633 90.1223 -1220.4 ENERGY: 2254500 6543.1127 12256.7245 5052.3095 235.5844 -113551.3166 1001.1878 3.2658 0.0000 34818.6538 -53640.4781 305.0594 -88459.1318 -53464.7156 307.1091 -13035.9597 -572.6842 455363.3887 -15.5662 -17.9533 SMD 2254600 -17.6642 -5.29239 -16.8778 0 0 -100.821 PRESSURE: 2254600 -10940.6 317.801 -70.2153 317.801 -11595.4 -0.215127 -55.2196 1.97406 -13617.7 GPRESSURE: 2254600 1090.43 184.316 53.4959 165.568 702.385 -14.0919 -90.8561 -65.3424 -1370.71 PRESSAVG: 2254600 548.502 49.9928 4.0992 49.9928 595.674 88.4971 20.06 94.1579 -1127.62 GPRESSAVG: 2254600 542.079 54.2276 -1.23262 46.6196 596.018 85.1988 28.4741 85.6921 -1133.19 ENERGY: 2254600 6404.2393 12232.3845 5016.7546 257.5306 -113446.8294 1007.1034 2.0087 0.0000 34943.3081 -53583.5001 306.1515 -88526.8082 -53403.2515 307.3598 -12051.2258 140.7025 455015.2249 5.5178 1.6372 SMD 2254700 -18.0599 -5.43505 -16.8577 0 0 -108.127 PRESSURE: 2254700 -11715.9 42.4906 110.364 42.4906 -11648.8 165.583 133.49 161.533 -13321 GPRESSURE: 2254700 416.274 -123.258 243.556 -4.49499 345.105 -19.6072 304.215 91.0992 -1085.31 PRESSAVG: 2254700 577.612 51.8001 -9.43882 51.8001 557.014 27.0955 4.33727 25.8931 -1172.49 GPRESSAVG: 2254700 574.426 53.5329 1.58773 46.3445 562.336 45.1949 4.92422 28.9154 -1168.78 ENERGY: 2254700 6309.6197 12294.5924 5072.0405 256.0781 -113814.5439 1202.6710 1.9142 0.0000 35085.9703 -53591.6575 307.4015 -88677.6278 -53394.8315 307.2205 -12228.5448 -107.9778 454661.2474 -12.6228 -10.6731 SMD 2254800 -17.9222 -5.83419 -16.9852 0 0 -64.2086 PRESSURE: 2254800 -11410.3 226.174 4.87507 226.174 -11511.8 288.342 13.3238 302.364 -13037.7 GPRESSURE: 2254800 587.533 67.5149 98.9336 140.195 447.891 507.215 27.2773 128.73 -862.235 PRESSAVG: 2254800 622.316 22.1657 -2.11227 22.1657 584.555 -10.569 11.1346 -6.26625 -1219.11 GPRESSAVG: 2254800 619.622 15.4359 -4.30801 18.2425 599.977 -12.0071 7.41462 -4.76094 -1216.49 ENERGY: 2254800 6317.3435 12179.1971 5046.7249 232.5740 -113836.9900 1417.5402 4.5680 0.0000 35051.3005 -53587.7416 307.0977 -88639.0421 -53407.8137 307.4852 -11986.6343 57.7298 455484.0203 -4.0810 1.0375 SMD 2254900 -17.5235 -6.16412 -17.5017 0 -0 114.886 PRESSURE: 2254900 -11147.6 116.422 126.807 116.422 -11049.4 -290.148 134.825 -271.226 -12987.3 GPRESSURE: 2254900 1129.42 188.618 218.613 55.26 864.876 -113.545 271.378 -236.295 -956.43 PRESSAVG: 2254900 716.496 25.1866 41.6317 25.1866 436.091 -3.40382 49.1663 14.4703 -1149.6 GPRESSAVG: 2254900 725.499 24.8794 40.2145 24.7637 427.485 -10.9115 48.034 15.3297 -1150.39 ENERGY: 2254900 6321.5069 12246.9452 5096.2031 261.4260 -113741.0575 1349.6811 5.4931 0.0000 34955.4575 -53504.3445 306.2580 -88459.8020 -53326.1311 307.0514 -11728.0720 345.9556 455279.9831 0.9945 0.8634 SMD 2255000 -17.0556 -5.68945 -17.6569 0 -0 168.437 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2255000 -12229.8 -101.438 1.17195 -101.438 -12781.5 -289.68 7.55587 -278.755 -13873.8 GPRESSURE: 2255000 202.497 -128.431 160.963 -77.9633 -326.957 -208.982 66.2447 -78.6718 -1693.38 PRESSAVG: 2255000 603.874 38.0327 14.3372 38.0327 482.391 98.7028 22.4813 113.814 -1195.03 GPRESSAVG: 2255000 601.992 45.8101 16.6098 44.4255 483.219 104.93 20.0717 116.777 -1196.36 TIMING: 2255000 CPU: 22841, 0.0229337/step Wall: 22841, 0.0229337/step, 31.8779 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2255000 6441.0258 12215.5573 5034.0066 236.4700 -113527.8907 1110.6818 3.1820 0.0000 35013.4268 -53473.5404 306.7659 -88486.9672 -53295.7826 307.7407 -12961.7073 -605.9467 455980.9142 -36.2534 -37.0483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2255000 WRITING COORDINATES TO DCD FILE AT STEP 2255000 WRITING COORDINATES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART VELOCITIES SMD 2255100 -17.206 -5.67618 -17.1284 0 0 -15.5048 PRESSURE: 2255100 -11255.9 325.248 -144.985 325.248 -11659.4 -26.8133 -129.633 -9.06193 -13163 GPRESSURE: 2255100 1052.53 13.752 -63.727 163.709 1210.33 51.8598 -153.349 -196.989 -774.831 PRESSAVG: 2255100 549.443 49.5161 42.5481 49.5161 543.506 -118.87 52.099 -101.984 -1056.07 GPRESSAVG: 2255100 547.182 43.6199 37.494 39.9465 539.838 -118.163 56.23 -102.471 -1055.74 ENERGY: 2255100 6268.7335 12321.5677 5033.3702 242.6607 -113698.1064 1357.6353 4.0415 0.0000 34997.3647 -53472.7326 306.6251 -88470.0973 -53286.9458 306.3006 -12026.1295 496.0106 455237.8666 12.2929 10.4272 SMD 2255200 -17.3364 -5.56132 -16.8827 0 0 -101.209 PRESSURE: 2255200 -11860 90.9977 266.707 90.9977 -12199 -90.0226 287.232 -70.8218 -13978.2 GPRESSURE: 2255200 394.56 -40.4438 -57.374 -55.9433 457.767 29.7154 -78.6549 -27.139 -1412.98 PRESSAVG: 2255200 593.983 48.1407 86.7738 48.1407 574.552 -31.1772 103.607 -12.8204 -1181.44 GPRESSAVG: 2255200 587.808 47.55 85.7457 46.9548 562.835 -28.442 84.6401 -26.9798 -1178.34 ENERGY: 2255200 6351.2629 12129.2775 5060.5830 240.9395 -113396.9766 1088.4870 3.9813 0.0000 35009.0380 -53513.4074 306.7274 -88522.4454 -53332.3802 307.2453 -12679.0908 -186.8848 455740.7603 -4.3015 -9.2333 LDB: ============= START OF LOAD BALANCING ============== 22853.2 LDB: ============== END OF LOAD BALANCING =============== 22853.2 SMD 2255300 -17.4393 -5.13282 -17.2317 0 -0 19.7098 PRESSURE: 2255300 -11464.3 89.4851 -283.362 89.4851 -11507.1 -593.267 -266.382 -586.931 -13042.8 GPRESSURE: 2255300 713.744 223.074 -56.3959 113.182 809.641 -409.644 47.5597 -237.523 -558.771 PRESSAVG: 2255300 468.554 117.088 -4.76225 117.088 571.197 -43.4988 14.7633 -31.3722 -1079.74 GPRESSAVG: 2255300 469.199 118.126 -6.59582 123.541 574.912 -41.7498 39.0547 -7.60911 -1080.96 ENERGY: 2255300 6318.2953 12217.8682 5053.1964 258.9349 -113496.2046 1224.1455 2.0637 0.0000 34897.9196 -53523.7811 305.7539 -88421.7007 -53339.3176 307.2532 -12004.7514 321.5378 454803.7548 -13.3311 -12.2838 LDB: ============= START OF LOAD BALANCING ============== 22855.5 LDB: TIME 22855.5 LOAD: AVG 1.50745 MAX 1.57185 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22251 LDB: TIME 22855.5 LOAD: AVG 1.50745 MAX 1.57185 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22251 LDB: ============== END OF LOAD BALANCING =============== 22855.5 SMD 2255400 -17.1214 -4.80669 -17.6457 0 -0 163.173 PRESSURE: 2255400 -11497.7 203.291 -57.159 203.291 -11152.4 -417.66 -45.841 -410.582 -13321.4 GPRESSURE: 2255400 772.211 125.019 255.699 80.0342 1004.18 -261.546 28.2296 -253.969 -910.557 PRESSAVG: 2255400 624.933 88.6483 -30.0298 88.6483 662.029 22.707 -15.0095 31.395 -1134.48 GPRESSAVG: 2255400 625.326 89.7805 -20.0846 94.5701 660.407 15.3936 -16.6933 23.2809 -1129.53 ENERGY: 2255400 6313.6630 12247.3305 5022.5803 273.9028 -113750.3468 1336.0184 1.9434 0.0000 34986.6255 -53568.2829 306.5311 -88554.9085 -53381.8843 307.3640 -11990.4885 288.6096 453855.1699 50.8265 52.0662 SMD 2255500 -17.2512 -4.86753 -17.3038 0 -0 44.0497 PRESSURE: 2255500 -11936.3 -25.0583 -454.271 -25.0583 -11801.8 -458.159 -434.895 -440.261 -13600.9 GPRESSURE: 2255500 100.126 -105.574 -150.973 -90.3345 192.916 -160.483 -159.37 -291.099 -1602.4 PRESSAVG: 2255500 503.254 -35.5224 -21.7745 -35.5224 391.103 -108.912 -5.37367 -97.5479 -1063.79 GPRESSAVG: 2255500 500.733 -34.4776 -21.738 -34.1723 396.001 -102.044 -6.20102 -100.588 -1070.01 ENERGY: 2255500 6386.9401 12280.0200 5005.3997 256.5365 -113424.7976 931.8052 4.6897 0.0000 35026.9465 -53532.4600 306.8843 -88559.4065 -53351.2107 307.0249 -12446.3423 -436.4517 455106.7949 -56.4782 -57.7577 SMD 2255600 -17.5118 -5.43712 -17.1284 0 0 -17.2475 PRESSURE: 2255600 -10696.4 166.188 -90.9312 166.188 -11516.1 -81.0189 -74.8118 -74.4473 -13626.1 GPRESSURE: 2255600 979.488 152.074 130.029 63.9566 601.371 71.2698 92.3204 146.592 -1262.76 PRESSAVG: 2255600 649.84 71.9054 -128.449 71.9054 645.723 -106.552 -112.81 -93.0935 -1222.02 GPRESSAVG: 2255600 659.203 71.9982 -136.806 63.2329 640.132 -119.775 -125.735 -93.9428 -1225.11 ENERGY: 2255600 6338.3923 12314.7769 5005.9695 254.9720 -113422.1730 1040.7708 3.6124 0.0000 34980.2910 -53483.3881 306.4756 -88463.6791 -53301.3602 307.3434 -11946.1920 106.0342 454162.8689 24.5134 24.7430 SMD 2255700 -17.1948 -6.24082 -17.2865 0 -0 37.3493 PRESSURE: 2255700 -11279.3 53.4192 -268.244 53.4192 -11893.6 186.218 -248.87 204.44 -13320.8 GPRESSURE: 2255700 516.355 -47.823 -341.168 -124.165 505.461 121.181 -156.188 173.237 -1087.04 PRESSAVG: 2255700 643.443 -46.1269 -10.374 -46.1269 428.876 -41.4274 8.97664 -29.0144 -1127.69 GPRESSAVG: 2255700 643.758 -55.0835 -19.7315 -37.2864 435.793 -42.2001 28.4314 -31.1356 -1129.23 ENERGY: 2255700 6291.9468 12268.9783 4986.2094 257.2564 -113408.2786 1163.9871 4.6332 0.0000 34959.0627 -53476.2047 306.2896 -88435.2674 -53297.3942 307.3751 -12164.5632 -21.7400 454999.4969 -18.4559 -16.5579 SMD 2255800 -16.8074 -6.11703 -17.1734 0 0 -2.28569 PRESSURE: 2255800 -11499.8 9.13654 -241.869 9.13654 -11126 -194.823 -215.155 -179.903 -12751.6 GPRESSURE: 2255800 987.623 -29.4301 -264.431 -158.308 1200.72 -253.349 -201.003 -191.966 -523.48 PRESSAVG: 2255800 557.407 53.8939 49.251 53.8939 475.626 -13.6271 71.4135 0.693637 -1054.69 GPRESSAVG: 2255800 563.165 53.4877 58.1349 41.0847 470.931 -15.0771 60.5343 0.512472 -1059.33 ENERGY: 2255800 6410.6277 12259.4170 5057.0210 268.8160 -113751.2834 1418.0587 5.5909 0.0000 34973.2978 -53358.4542 306.4143 -88331.7520 -53179.4759 308.0387 -11792.4434 554.9537 453676.5656 -7.2189 -8.4127 SMD 2255900 -16.551 -5.53472 -17.0786 0 0 -35.5805 PRESSURE: 2255900 -11715 -179.713 187.376 -179.713 -11755.2 -228.36 207.227 -217.57 -13718.1 GPRESSURE: 2255900 554.48 -178.108 179.908 -195.016 577.364 -339.843 177.622 -380.597 -1109.11 PRESSAVG: 2255900 658.29 7.99723 -1.35847 7.99723 595.858 -59.0298 24.4163 -44.6783 -1239.05 GPRESSAVG: 2255900 653.993 19.9074 -1.87101 4.92851 594.327 -45.5673 27.0778 -52.8459 -1226.81 ENERGY: 2255900 6342.2498 12212.9056 4976.5909 279.1651 -113610.4967 1181.6106 4.1444 0.0000 35191.0291 -53422.8010 308.3219 -88613.8302 -53235.0594 308.1441 -12396.1017 7.5765 454641.2757 5.0314 7.1682 SMD 2256000 -17.1211 -5.79554 -16.7996 0 0 -132.836 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2256000 -11182.3 152.148 114.208 152.148 -11906.1 -298.125 134.177 -296.037 -13629.4 GPRESSURE: 2256000 870.11 208.992 -22.2833 139.797 477.035 -225.12 123.064 -49.669 -1007.84 PRESSAVG: 2256000 624.768 29.3031 139.387 29.3031 454.741 -114.191 158.199 -108.542 -1097.09 GPRESSAVG: 2256000 623.486 26.1345 137.857 31.418 460.893 -119.649 148.011 -99.8741 -1098.5 TIMING: 2256000 CPU: 22863.9, 0.0229677/step Wall: 22863.9, 0.0229677/step, 31.9187 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2256000 6319.4885 12232.6323 4939.2614 253.9851 -113595.1866 1173.0539 2.7155 0.0000 35154.5886 -53519.4613 308.0026 -88674.0498 -53339.4019 307.3762 -12239.2783 113.1030 454681.0607 -5.8587 -4.7070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2256000 WRITING COORDINATES TO DCD FILE AT STEP 2256000 WRITING COORDINATES TO RESTART FILE AT STEP 2256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2256000 FINISHED WRITING RESTART VELOCITIES SMD 2256100 -17.2968 -5.78725 -16.4542 0 0 -253.193 PRESSURE: 2256100 -11097.9 -300.199 -175.635 -300.199 -11549.6 250.802 -157.243 259.63 -13001 GPRESSURE: 2256100 1315.34 -157.307 -59.1613 -177.439 1010.32 217.433 -131.031 238.898 -684.685 PRESSAVG: 2256100 680.655 4.30828 -42.0263 4.30828 463.788 -6.91522 -23.6614 -1.36916 -1088.92 GPRESSAVG: 2256100 678.16 -2.41471 -41.2471 18.6039 466.6 -1.66919 -10.619 -2.26709 -1090.95 ENERGY: 2256100 6281.3413 12259.9574 4968.2580 258.2890 -113833.5078 1431.6460 3.7280 0.0000 35045.3977 -53584.8905 307.0460 -88630.2882 -53404.8353 307.7579 -11882.8130 546.9946 452722.6229 18.5063 17.9374 SMD 2256200 -17.3806 -5.6264 -16.9046 0 0 -97.0458 PRESSURE: 2256200 -11897 -205.29 -110.68 -205.29 -11679.3 389.177 -91.5431 408.657 -13586.4 GPRESSURE: 2256200 184.038 -178.696 -2.18232 -299.472 405.458 54.8657 114.209 238.197 -1541.02 PRESSAVG: 2256200 699.415 -50.2947 -17.3658 -50.2947 450.449 46.6379 3.96881 62.7836 -1100.1 GPRESSAVG: 2256200 700.849 -49.6642 -12.7386 -57.237 437.098 29.2272 6.34131 64.2015 -1104.57 ENERGY: 2256200 6282.2485 12297.0312 5005.1280 225.7666 -113411.4511 1077.0862 5.2128 0.0000 34947.6828 -53571.2950 306.1899 -88518.9778 -53379.7214 307.0440 -12387.5508 -317.1748 454087.2150 16.5875 11.1264 SMD 2256300 -17.3231 -5.10699 -17.6679 0 -0 167.752 PRESSURE: 2256300 -11267.3 140.535 -48.2326 140.535 -11778.5 135.752 -40.7372 159.497 -12960.4 GPRESSURE: 2256300 467.994 52.6258 201.602 177.476 380.879 -6.39545 4.09496 16.5636 -1012.05 PRESSAVG: 2256300 648.667 -49.7179 41.9749 -49.7179 446.117 -68.2743 54.5182 -45.6109 -1053.79 GPRESSAVG: 2256300 640.367 -31.0968 36.4034 -43.3529 450.623 -56.6539 42.4958 -47.6649 -1049.88 ENERGY: 2256300 6241.7960 12224.9804 4995.6357 226.5016 -113306.4287 1041.3852 3.7480 0.0000 34928.9210 -53643.4609 306.0255 -88572.3819 -53459.9211 307.3206 -12002.0618 -54.3931 454094.6384 13.6648 13.7029 SMD 2256400 -17.5604 -5.39339 -17.7359 0 -0 191.044 PRESSURE: 2256400 -11539.4 54.2196 136.262 54.2196 -12044 -222.089 146.048 -201.346 -13524.7 GPRESSURE: 2256400 802.742 -50.1257 219.845 -160.7 314.195 -189.121 159.255 -120.249 -1384 PRESSAVG: 2256400 642.623 52.4994 27.6618 52.4994 402.626 -26.2713 33.865 -10.5514 -1096.89 GPRESSAVG: 2256400 647.254 46.6904 22.3808 34.6639 411.388 -21.2707 38.7267 -5.24279 -1093.6 ENERGY: 2256400 6390.5019 12279.4228 4997.0076 251.1502 -113572.3640 1211.6236 3.8501 0.0000 34782.9009 -53655.9068 304.7461 -88438.8077 -53471.8919 306.4692 -12369.3577 -89.0204 453880.4431 -17.2150 -11.6516 SMD 2256500 -17.2513 -5.30926 -17.4811 0 -0 102.185 PRESSURE: 2256500 -11796.8 26.988 414.825 26.988 -11865.6 185.816 427.187 198.3 -13666.6 GPRESSURE: 2256500 450.376 234.09 122.425 102.139 472.724 37.8656 397.86 159.45 -1312.35 PRESSAVG: 2256500 693.218 -53.2679 103.871 -53.2679 476.291 -29.9757 118.034 -14.5401 -1164.57 GPRESSAVG: 2256500 696.565 -67.3318 113.105 -41.3508 474.859 -37.0082 109.233 -18.073 -1170.29 ENERGY: 2256500 6346.3186 12192.4983 5033.6025 258.2346 -113552.0745 1114.2526 3.7586 0.0000 34985.8038 -53617.6054 306.5239 -88603.4092 -53436.6845 307.3061 -12443.0011 -129.7494 453986.3278 1.6457 0.3790 SMD 2256600 -17.1108 -5.16461 -17.3136 0 -0 43.6352 PRESSURE: 2256600 -11361.9 -16.0694 168.98 -16.0694 -12112.6 71.2416 179.793 84.3732 -13198.2 GPRESSURE: 2256600 716.823 -47.3065 175.517 49.4516 452.242 134.321 204.772 -27.7146 -871.831 PRESSAVG: 2256600 688.883 -70.7272 122.503 -70.7272 480.441 -93.8818 133.559 -81.4063 -1165.69 GPRESSAVG: 2256600 684.073 -66.4185 116.682 -73.3549 482.162 -90.4543 142.764 -76.6382 -1163.32 ENERGY: 2256600 6354.9529 12197.0196 5016.9897 257.1568 -113882.4432 1362.7007 3.7077 0.0000 35092.1626 -53597.7532 307.4557 -88689.9158 -53409.8120 308.1195 -12224.2290 99.0781 453498.8310 1.2114 0.9723 SMD 2256700 -17.3586 -5.0411 -16.7715 0 0 -145.03 PRESSURE: 2256700 -11409.3 -414.234 144.522 -414.234 -12077.4 -92.2042 170.461 -75.1229 -13532.6 GPRESSURE: 2256700 666.909 -200.454 111.823 -110.773 453.035 120.783 74.9865 155.112 -1213.03 PRESSAVG: 2256700 688.916 -14.822 110.33 -14.822 566.444 26.1848 126.778 42.4873 -1214.9 GPRESSAVG: 2256700 700.272 -14.5265 112.281 -10.0059 561.959 15.5025 126.464 42.0496 -1210.19 ENERGY: 2256700 6362.8120 12251.1190 4966.5842 234.8161 -113642.2637 1248.5820 5.2813 0.0000 34965.2829 -53607.7861 306.3441 -88573.0690 -53419.9898 307.5684 -12339.7413 -31.0293 454328.0645 13.4862 17.3462 SMD 2256800 -17.6849 -5.16491 -16.748 0 0 -153.532 PRESSURE: 2256800 -11744 -256.385 20.7252 -256.385 -12491.2 -33.47 39.1563 -13.2841 -13513 GPRESSURE: 2256800 636.394 -78.2231 135.106 -73.2811 206.72 69.6434 122.264 210.188 -1172.21 PRESSAVG: 2256800 753.848 -45.288 -16.9669 -45.288 430.988 -116.284 5.99932 -97.0182 -1172.91 GPRESSAVG: 2256800 752.437 -41.2768 -16.2981 -44.5412 432.888 -105.998 1.39869 -92.6732 -1176.81 ENERGY: 2256800 6270.2319 12160.7863 4953.2728 236.7953 -113587.8179 1116.0570 5.0242 0.0000 35170.1677 -53675.4828 308.1391 -88845.6505 -53487.3112 307.4723 -12582.7405 -109.6990 454607.9750 3.9746 2.8368 SMD 2256900 -17.6063 -5.24549 -17.2602 0 -0 24.0291 PRESSURE: 2256900 -11561.2 271.133 134.813 271.133 -11720.8 55.5169 147.745 67.3159 -13202.4 GPRESSURE: 2256900 1206.33 80.72 67.901 59.837 674.121 81.2206 174.137 44.1853 -979.984 PRESSAVG: 2256900 703.801 38.9041 74.6113 38.9041 465.307 3.47463 89.6714 17.976 -1116.69 GPRESSAVG: 2256900 702.477 32.0945 70.9434 34.9021 466.012 8.73507 90.2854 13.3248 -1119.89 ENERGY: 2256900 6329.5822 12153.3125 4986.0776 248.8209 -113830.9533 1317.7144 3.6712 0.0000 35162.3447 -53629.4298 308.0706 -88791.7746 -53445.7988 307.7779 -12161.4605 300.1544 453863.9135 17.4732 16.1980 SMD 2257000 -17.118 -4.96661 -17.6801 0 -0 169.578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2257000 -12061.2 157.573 148.328 157.573 -11411.6 69.6734 161.975 84.3273 -13517.9 GPRESSURE: 2257000 576.515 -47.6608 191.268 -7.13716 764.552 160.896 170.142 184.323 -1324.17 PRESSAVG: 2257000 660.883 -123.05 104.771 -123.05 534.203 -34.5196 118.499 -19.9661 -1052.55 GPRESSAVG: 2257000 662.689 -112.531 106.638 -122.704 533.743 -44.2122 122.045 -23.5199 -1055.86 TIMING: 2257000 CPU: 22886.8, 0.0228955/step Wall: 22886.8, 0.0228955/step, 31.812 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2257000 6346.1130 12292.5686 4993.5527 226.5536 -113789.4880 1205.7280 2.8336 0.0000 34997.8139 -53724.3246 306.6291 -88722.1385 -53539.0827 307.2993 -12330.2367 5.6325 454235.0903 47.5109 46.8562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2257000 WRITING COORDINATES TO DCD FILE AT STEP 2257000 WRITING COORDINATES TO RESTART FILE AT STEP 2257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2257000 FINISHED WRITING RESTART VELOCITIES SMD 2257100 -16.9593 -5.00698 -17.6399 0 -0 155.234 PRESSURE: 2257100 -11936.2 296.904 143.81 296.904 -11989.5 -232.356 156.539 -213.801 -13262.2 GPRESSURE: 2257100 525.269 107.405 18.2555 194.585 346.972 -260.72 33.7048 -169.778 -1203.91 PRESSAVG: 2257100 644.957 85.1348 66.4988 85.1348 419.25 -44.8741 80.9098 -27.0375 -1145.64 GPRESSAVG: 2257100 641.222 77.7494 63.0994 81.525 420.43 -43.5058 80.9681 -33.3456 -1142.28 ENERGY: 2257100 6369.3949 12158.1948 5013.3273 253.0382 -113498.8022 1043.6427 2.8692 0.0000 34907.2413 -53751.0939 305.8355 -88658.3351 -53566.5243 306.7927 -12395.9623 -110.5556 455067.7867 -27.1451 -26.8755 SMD 2257200 -17.4214 -5.27084 -17.2464 0 -0 18.2164 PRESSURE: 2257200 -11858.6 -0.0471267 83.1935 -0.0471267 -12413.1 -309.372 100.183 -298.817 -13876.2 GPRESSURE: 2257200 407.222 -66.1519 89.0237 -20.482 14.5346 -358.028 -35.2505 -346.765 -1593.53 PRESSAVG: 2257200 646.677 41.4994 27.7453 41.4994 445.706 -102.028 42.8963 -90.3082 -1090.21 GPRESSAVG: 2257200 640.012 42.8828 34.5376 49.3053 445.571 -98.9233 36.7659 -85.6532 -1094.62 ENERGY: 2257200 6340.6879 12132.9379 4940.3513 232.9757 -113592.2976 1225.0288 2.3198 0.0000 35029.9002 -53688.0960 306.9102 -88717.9962 -53498.8895 306.5049 -12715.9547 -390.5901 456023.5193 0.7227 -3.0133 SMD 2257300 -17.5551 -5.57252 -16.7902 0 0 -140.623 PRESSURE: 2257300 -10951.1 -188.067 -132.314 -188.067 -11354.8 -146.976 -111.413 -139.577 -13353.8 GPRESSURE: 2257300 1023.24 -175.144 -112.898 -197.929 898.84 -77.6673 69.6646 -52.2817 -1201 PRESSAVG: 2257300 616.316 -80.4052 100.213 -80.4052 503.777 -97.4308 120.29 -88.59 -1046.97 GPRESSAVG: 2257300 625.861 -86.6344 100.938 -85.9035 502.045 -92.6499 123.694 -80.5855 -1052.32 ENERGY: 2257300 6257.3052 12378.3958 5007.5681 247.6957 -113732.9553 1331.7642 4.4365 0.0000 34987.1742 -53518.6156 306.5359 -88505.7898 -53337.2151 307.4318 -11886.5616 240.3582 454477.9134 24.3756 25.1950 SMD 2257400 -18.0504 -5.43585 -16.8736 0 0 -112.004 PRESSURE: 2257400 -11527.8 70.4145 142.441 70.4145 -11801.8 -199.651 174.522 -205.159 -12824.7 GPRESSURE: 2257400 677.738 -90.9423 200.18 -49.7938 376.497 -86.4886 182.632 -8.05517 -900.159 PRESSAVG: 2257400 597.383 -44.203 -6.70661 -44.203 510.929 -19.5857 16.0036 -15.9187 -1144.83 GPRESSAVG: 2257400 593.688 -45.5966 -16.4672 -45.1069 507.472 -20.2789 20.8371 -22.9681 -1134.81 ENERGY: 2257400 6336.8150 12184.8871 5005.4426 251.8393 -113756.8025 1258.5583 3.0042 0.0000 35017.2918 -53698.9641 306.7997 -88716.2560 -53519.6093 307.9728 -12051.4329 51.3587 453881.7108 -12.1714 -11.2172 SMD 2257500 -17.6958 -5.3824 -16.9825 0 0 -74.522 PRESSURE: 2257500 -11790.5 -283.413 -168.62 -283.413 -12038.1 -107.898 -151.816 -102.125 -12701.2 GPRESSURE: 2257500 784.644 -44.0441 -8.60503 -117.325 454.541 -66.3527 -62.5674 3.75131 -592.963 PRESSAVG: 2257500 499.501 -73.4685 -2.35194 -73.4685 503.341 -46.381 15.6459 -42.8143 -1028.62 GPRESSAVG: 2257500 510.684 -64.5604 9.64593 -57.6453 511.019 -51.885 7.46017 -39.728 -1031.07 ENERGY: 2257500 6276.6869 12318.5557 5003.0287 259.6673 -113823.0132 1301.6737 3.0118 0.0000 34842.5427 -53817.8464 305.2687 -88660.3891 -53635.0415 307.2704 -12176.6414 215.4075 454370.9995 -8.5931 -3.1221 SMD 2257600 -17.4825 -4.58728 -17.2972 0 -0 34.458 PRESSURE: 2257600 -11734 -160.88 230.577 -160.88 -12487 -282.789 256.08 -277.847 -13361.7 GPRESSURE: 2257600 319.469 68.7833 -54.3708 -12.8473 -111.996 -105.806 282.445 -211.558 -1202.16 PRESSAVG: 2257600 602.463 -63.1954 112.729 -63.1954 465.368 -133.861 134.673 -122.915 -1034.55 GPRESSAVG: 2257600 596.02 -69.4227 118.03 -74.6642 459.858 -126.993 137.087 -126.696 -1032.21 ENERGY: 2257600 6257.3641 12259.0252 4961.0437 248.3932 -113665.7495 1155.9394 3.4816 0.0000 34956.2876 -53824.2147 306.2653 -88780.5023 -53639.6452 306.2263 -12527.5764 -331.5621 455164.3909 11.0937 7.8882 SMD 2257700 -17.6093 -4.68058 -17.7397 0 -0 187.846 PRESSURE: 2257700 -11767.4 10.8799 -189.008 10.8799 -11640.2 -140.501 -152.477 -140.323 -13784.3 GPRESSURE: 2257700 775.682 141.121 -206.73 88.2515 598.289 -98.5132 -27.015 -65.387 -1327.19 PRESSAVG: 2257700 655.553 -64.0108 33.0841 -64.0108 540.099 -12.2352 54.8855 -3.16984 -1025.67 GPRESSAVG: 2257700 639.848 -61.6492 28.6746 -74.0352 536.538 -15.308 47.825 -10.3898 -1025.99 ENERGY: 2257700 6465.6072 12135.9550 5014.1202 255.9204 -114035.4300 1462.8816 4.0115 0.0000 35008.5827 -53688.3516 306.7234 -88696.9342 -53509.6699 306.8535 -12397.2766 15.5927 454338.8744 56.6621 50.1310 SMD 2257800 -17.3362 -5.12669 -17.5859 0 -0 134.075 PRESSURE: 2257800 -11721.1 254.453 -29.3066 254.453 -11116.7 -109.483 -9.2045 -111.073 -12937.8 GPRESSURE: 2257800 701.973 182.944 -9.61267 115.732 680.779 -138.812 105.485 81.6165 -837.686 PRESSAVG: 2257800 528.71 -39.9631 137.888 -39.9631 605.605 -5.77347 160.612 -4.05549 -1128.25 GPRESSAVG: 2257800 546.712 -44.6474 134.05 -34.1142 599.521 -6.00276 164.939 4.77091 -1129.75 ENERGY: 2257800 6327.4156 12322.8855 4959.2109 256.7804 -113870.7904 1338.1464 3.5158 0.0000 34968.7546 -53694.0813 306.3745 -88662.8359 -53503.5552 307.6705 -11925.1874 181.6883 454174.9611 2.0199 5.4929 SMD 2257900 -16.6219 -5.61843 -17.0595 0 0 -49.1563 PRESSURE: 2257900 -11672.6 208.113 -189.915 208.113 -11429.7 -124.601 -166.202 -124.255 -13322.8 GPRESSURE: 2257900 631.316 219.372 -141.997 -94.4481 434.6 154.278 -8.51267 158.31 -1169.1 PRESSAVG: 2257900 462.087 -11.568 -80.9336 -11.568 531.204 15.3005 -59.331 13.4464 -1019.55 GPRESSAVG: 2257900 459.042 -13.7533 -77.874 -15.7239 539.494 19.9202 -52.3235 8.27973 -1012.33 ENERGY: 2257900 6219.5674 12316.2699 4963.7264 242.2977 -113650.0190 1276.1964 4.9896 0.0000 34982.1869 -53644.7846 306.4922 -88626.9715 -53459.5664 307.2700 -12141.7334 -34.3932 454014.4328 -8.7525 -4.5995 SMD 2258000 -16.5728 -5.73289 -17.3675 0 -0 57.5049 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2258000 -12002.3 17.0316 -269.483 17.0316 -11993.8 -362.589 -245.778 -360.614 -13657.5 GPRESSURE: 2258000 695.112 -29.4822 -106.024 -36.0486 362.666 -101.092 5.39251 -27.68 -1181.47 PRESSAVG: 2258000 519.424 18.4229 85.5474 18.4229 448.906 23.6741 110.087 25.2829 -1049.74 GPRESSAVG: 2258000 529.744 30.5586 86.0164 13.1516 448.184 9.80417 106.553 33.869 -1054.99 TIMING: 2258000 CPU: 22909.7, 0.0228497/step Wall: 22909.7, 0.0228497/step, 31.7421 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2258000 6314.6785 12288.9523 5025.1678 260.5289 -113766.1238 1268.5033 4.7795 0.0000 34983.0478 -53620.4657 306.4997 -88603.5135 -53434.0717 307.7009 -12551.2310 -41.2323 453234.8576 -27.1352 -25.6883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2258000 WRITING COORDINATES TO DCD FILE AT STEP 2258000 WRITING COORDINATES TO RESTART FILE AT STEP 2258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2258000 FINISHED WRITING RESTART VELOCITIES SMD 2258100 -16.9878 -5.56146 -17.4624 0 -0 90.1233 PRESSURE: 2258100 -11454 -83.0642 -298.633 -83.0642 -11937.5 -304.079 -284.336 -300.348 -13103.8 GPRESSURE: 2258100 844.54 -26.6129 -71.7723 -91.3406 748.265 9.76298 -9.46277 -28.6624 -864.829 PRESSAVG: 2258100 684.938 -97.421 -52.2874 -97.421 503.848 -43.4927 -32.9217 -42.7359 -1106.28 GPRESSAVG: 2258100 675.088 -96.2933 -55.3748 -83.8226 515.687 -33.9063 -31.6984 -52.9416 -1104.14 ENERGY: 2258100 6333.4534 12301.2669 5046.1796 269.0454 -113718.5633 1136.3242 2.1041 0.0000 35113.5290 -53516.6608 307.6429 -88630.1897 -53331.3764 308.3426 -12165.1289 242.6587 453442.9482 27.5001 28.8780 SMD 2258200 -17.3997 -5.0108 -17.3451 0 -0 49.0209 PRESSURE: 2258200 -11714 -109.907 289.34 -109.907 -12013.5 234.082 304.003 244.36 -13575.3 GPRESSURE: 2258200 520.185 82.0852 260.832 -63.1738 431.675 80.6626 296.357 207.786 -1352.05 PRESSAVG: 2258200 702.059 -41.1328 38.8651 -41.1328 479.202 -124.307 53.6375 -116.939 -1220.37 GPRESSAVG: 2258200 693.535 -46.5953 32.1561 -49.1131 477.954 -129.301 46.1663 -109.77 -1229.46 ENERGY: 2258200 6409.3175 12109.8605 5027.2777 249.9152 -113399.8611 1007.3283 3.1588 0.0000 34988.7377 -53604.2652 306.5496 -88593.0029 -53417.4497 307.0663 -12434.2420 -133.3962 454100.2319 -13.0353 -19.3230 SMD 2258300 -17.6981 -4.92939 -17.0097 0 0 -67.8501 PRESSURE: 2258300 -11937 -335.087 157.572 -335.087 -11496.8 180.374 188.517 174.931 -13689.6 GPRESSURE: 2258300 608.477 -4.20871 19.7622 -178.437 663.437 77.0437 118.448 72.6638 -1293.26 PRESSAVG: 2258300 624.042 -22.8033 -10.5823 -22.8033 603.59 -25.2024 11.1274 -18.7364 -1168.56 GPRESSAVG: 2258300 627.951 -32.7264 0.737909 -21.6944 592.445 -20.9493 18.9025 -27.1628 -1161.58 ENERGY: 2258300 6317.2252 12257.8163 4999.0805 263.6617 -113804.2257 1301.0667 2.2666 0.0000 35019.1727 -53643.9360 306.8162 -88663.1087 -53449.0060 307.4328 -12374.4758 -7.1156 454112.0322 19.6909 19.6041 SMD 2258400 -17.4677 -5.04845 -16.4258 0 0 -271.024 PRESSURE: 2258400 -11996.9 -56.9853 167.881 -56.9853 -12522.6 -85.2597 183.333 -80.0502 -14188.4 GPRESSURE: 2258400 397.975 -16.5161 146.831 6.25695 133.752 114.58 -49.3008 78.4313 -1797.55 PRESSAVG: 2258400 530.951 -60.0123 82.1015 -60.0123 610.957 -62.0067 101.077 -59.9064 -1178.96 GPRESSAVG: 2258400 536.298 -62.7232 76.8339 -68.4208 614.01 -69.8573 103.836 -52.3898 -1185.16 ENERGY: 2258400 6293.9534 12283.5252 4987.5767 248.0582 -113592.6005 1000.1536 1.8649 0.0000 35181.9590 -53595.5095 308.2424 -88777.4685 -53411.2513 308.4240 -12902.6337 -421.9412 454245.9869 -12.3515 -11.6167 SMD 2258500 -17.9332 -5.86139 -16.4607 0 0 -259.256 PRESSURE: 2258500 -11393.8 -233.535 361.696 -233.535 -11234.6 285.624 377.673 285.996 -13262.3 GPRESSURE: 2258500 870.189 -313.33 265.277 -37.8774 1030.43 352.044 224.023 264.78 -1018.66 PRESSAVG: 2258500 521.868 -11.1074 -5.11554 -11.1074 676.662 34.8248 10.6366 38.3477 -1195.22 GPRESSAVG: 2258500 511.313 5.68392 -4.1634 -7.51177 670.944 35.3255 9.11619 41.5641 -1191.87 ENERGY: 2258500 6270.1727 12273.5992 5025.8625 260.3084 -113575.5892 1159.6741 1.9623 0.0000 35092.2076 -53491.8025 307.4561 -88584.0101 -53311.2521 307.7035 -11963.5540 293.9880 453796.1429 1.1038 -3.2033 SMD 2258600 -18.395 -6.51699 -16.5739 0 0 -220.283 PRESSURE: 2258600 -11296 258.907 -14.9115 258.907 -11395.5 -49.5007 10.5754 -55.3217 -13350.7 GPRESSURE: 2258600 810.234 55.1852 0.538096 150.961 829.6 109.896 183.837 -85.2373 -1025.81 PRESSAVG: 2258600 463.069 67.5049 92.1845 67.5049 757.22 -28.7817 117.127 -34.7115 -1174.53 GPRESSAVG: 2258600 471.7 58.2314 100.666 63.4423 754.014 -27.5298 108.783 -36.8476 -1170.65 ENERGY: 2258600 6393.2068 12224.0463 4956.7786 230.5778 -113863.9535 1328.9182 2.2950 0.0000 35196.2914 -53531.8394 308.3680 -88728.1308 -53340.4999 308.4196 -12014.0792 204.6754 453176.9215 15.2544 18.3565 SMD 2258700 -18.134 -6.20227 -16.323 0 0 -307.778 PRESSURE: 2258700 -10619.5 43.8581 -52.1579 43.8581 -10719.9 -186.301 -35.9091 -189.247 -12636.9 GPRESSURE: 2258700 1305.31 -10.2182 -35.9679 100.776 1222.79 92.9455 -45.8286 186.493 -372.64 PRESSAVG: 2258700 499.753 -36.9364 3.21984 -36.9364 673.978 -43.756 21.7003 -46.7378 -1212.51 GPRESSAVG: 2258700 501.398 -21.6072 -12.0121 -40.6869 682.724 -28.4249 24.1181 -61.6693 -1212.69 ENERGY: 2258700 6369.3672 12218.9808 5047.5963 258.9065 -113909.2546 1389.5388 1.6035 0.0000 35143.5019 -53479.7597 307.9055 -88623.2616 -53297.8627 308.6382 -11325.4151 718.4876 452406.9831 -12.9263 -9.5224 SMD 2258800 -17.8458 -5.6303 -16.9541 0 0 -88.8898 PRESSURE: 2258800 -11850 -47.4661 64.8425 -47.4661 -11732.7 -268.899 78.2156 -261.797 -13461.2 GPRESSURE: 2258800 310.874 -89.1888 -1.3576 224.823 397.19 -25.5301 58.0143 -21.5807 -1327.14 PRESSAVG: 2258800 436.387 -16.2816 45.2976 -16.2816 697.621 -33.9145 60.818 -31.9824 -1217.91 GPRESSAVG: 2258800 440.903 -30.2905 50.0041 0.0771487 695.65 -45.6626 56.2229 -25.2784 -1217.21 ENERGY: 2258800 6380.7769 12258.9905 5037.6203 251.8980 -113792.6836 1253.7035 2.0789 0.0000 35162.9350 -53444.6805 308.0758 -88607.6155 -53260.7334 308.0255 -12347.9507 -206.3596 453486.8637 -27.9673 -26.8854 SMD 2258900 -17.3874 -5.23839 -17.5924 0 -0 132.495 PRESSURE: 2258900 -12707.5 55.5069 37.0397 55.5069 -11882.1 -194.036 45.1103 -184.258 -13783.7 GPRESSURE: 2258900 85.3535 60.5246 -50.6742 132.426 498.513 7.71748 10.1329 -153.941 -1455.05 PRESSAVG: 2258900 421.461 -60.0712 31.5655 -60.0712 701.922 -42.7574 42.8006 -34.0394 -1110.86 GPRESSAVG: 2258900 423.059 -52.4639 39.1309 -64.0519 703.851 -39.5175 47.4861 -30.2737 -1112.82 ENERGY: 2258900 6509.9096 12300.9120 5082.7621 261.2725 -113770.9097 1058.4634 1.6512 0.0000 34981.8976 -53574.0413 306.4896 -88555.9388 -53389.6805 308.2322 -12791.1251 -290.3951 453730.3736 4.1755 4.6958 SMD 2259000 -17.1141 -5.43259 -18.0097 0 -0 277.127 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2259000 -12285.9 -44.2503 -101.064 -44.2503 -11551.6 -376.848 -93.2244 -374.96 -13379.5 GPRESSURE: 2259000 517.873 -37.7182 -315.143 -64.6827 877.308 -285.523 -3.30917 -253.898 -1009.51 PRESSAVG: 2259000 464.991 52.1172 -75.0949 52.1172 709.369 -85.3282 -68.7063 -81.0629 -1194.87 GPRESSAVG: 2259000 463.171 45.0965 -77.736 57.0768 703.27 -87.6472 -68.2536 -83.7034 -1194.56 TIMING: 2259000 CPU: 22932.6, 0.0229132/step Wall: 22932.6, 0.0229132/step, 31.8239 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2259000 6335.7057 12129.5963 5009.9024 258.4262 -113808.0500 1318.6265 2.1407 0.0000 35169.3207 -53584.3315 308.1317 -88753.6523 -53397.0903 308.0741 -12405.6970 128.5587 452221.0074 -6.8370 -9.3711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2259000 WRITING COORDINATES TO DCD FILE AT STEP 2259000 WRITING COORDINATES TO RESTART FILE AT STEP 2259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2259000 FINISHED WRITING RESTART VELOCITIES SMD 2259100 -16.9904 -6.15766 -17.5867 0 -0 129.835 PRESSURE: 2259100 -12000 -255.545 -175.155 -255.545 -11494.2 -410.315 -168.8 -415.794 -13507.8 GPRESSURE: 2259100 710.78 65.9829 -11.21 -68.6552 1022.26 -86.2185 105.733 -267.262 -1023.74 PRESSAVG: 2259100 410.25 -92.9499 -26.0736 -92.9499 688.363 -100.525 -17.6529 -102.934 -1176.99 GPRESSAVG: 2259100 403.187 -92.6216 -21.2985 -104.564 693.047 -104.32 -13.2476 -104.162 -1173.71 ENERGY: 2259100 6310.4521 12386.0968 5043.4314 255.0346 -113781.4299 1196.3567 1.8864 0.0000 35035.5155 -53552.6563 306.9594 -88588.1718 -53369.3190 308.3524 -12334.0282 236.4348 452449.1664 -26.1257 -25.8253 SMD 2259200 -17.0773 -6.24588 -17.1418 0 0 -25.0681 PRESSURE: 2259200 -12405.5 92.1029 -19.3572 92.1029 -11898.1 -793.968 -13.0241 -787.603 -13632 GPRESSURE: 2259200 139.741 301.694 -149.338 65.171 577.415 -526 -22.8365 -358.698 -1401.41 PRESSAVG: 2259200 404.802 -72.7585 76.2854 -72.7585 705.086 -161.72 81.4721 -161.507 -1105.31 GPRESSAVG: 2259200 405.047 -71.8103 68.495 -70.8169 697.021 -154.92 77.1076 -147.911 -1104.37 ENERGY: 2259200 6353.8578 12229.3145 5044.5011 270.9469 -113469.5842 985.5067 1.2153 0.0000 35076.9308 -53507.3112 307.3223 -88584.2420 -53323.2801 308.4116 -12645.1590 -228.0841 453154.0973 1.5267 -0.7668 LDB: ============= START OF LOAD BALANCING ============== 22944.8 LDB: ============== END OF LOAD BALANCING =============== 22944.8 SMD 2259300 -17.4091 -6.34477 -16.8221 0 0 -136.474 PRESSURE: 2259300 -11244.6 -43.4427 -171.808 -43.4427 -12078.8 -493.085 -164.862 -492.242 -13183.7 GPRESSURE: 2259300 826.957 -87.0534 -85.6785 -46.6819 197.138 -318.01 84.1378 -279.619 -1038.32 PRESSAVG: 2259300 449.547 -4.94829 105.26 -4.94829 642.552 -103.719 110.812 -102.553 -1138.28 GPRESSAVG: 2259300 444.331 -5.7481 104.601 -11.5513 649.713 -105.475 106.101 -101.361 -1139.96 ENERGY: 2259300 6359.1972 12219.2272 5047.6145 267.1016 -113574.1230 1094.6693 1.6802 0.0000 35066.7680 -53517.8651 307.2332 -88584.6331 -53340.5343 307.6536 -12169.0172 -4.7403 453354.3991 -15.3939 -15.3043 LDB: ============= START OF LOAD BALANCING ============== 22947.1 LDB: TIME 22947.1 LOAD: AVG 1.50647 MAX 1.53218 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22515 LDB: TIME 22947.1 LOAD: AVG 1.50647 MAX 1.53218 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22515 LDB: ============== END OF LOAD BALANCING =============== 22947.1 SMD 2259400 -17.7441 -6.04774 -16.9451 0 0 -94.0955 PRESSURE: 2259400 -11385.3 -311.777 -301.79 -311.777 -11845.7 -309.959 -300.921 -315.535 -12874.4 GPRESSURE: 2259400 823.694 -137.191 -177.678 -85.7022 484.395 -136.423 -251.723 -172.481 -888.947 PRESSAVG: 2259400 511.908 -8.08689 -3.26951 -8.08689 486.942 -101.294 0.122665 -100.28 -1035.04 GPRESSAVG: 2259400 518.678 -2.21279 1.34514 -7.44431 483.915 -100.932 9.29279 -112.771 -1044.5 ENERGY: 2259400 6301.3697 12243.6975 5053.4875 252.9322 -113505.8554 1036.2800 1.3148 0.0000 35140.5761 -53476.1976 307.8799 -88616.7737 -53293.0136 308.6141 -12035.1219 139.7139 453665.8944 -12.0643 -13.9701 SMD 2259500 -17.9519 -5.21231 -17.0776 0 0 -48.4308 PRESSURE: 2259500 -11962.6 390.444 53.1614 390.444 -12004 -323.316 72.2853 -337.106 -12974.5 GPRESSURE: 2259500 447.057 242.258 -135.734 208.75 224.023 -278.713 10.9904 -3.61367 -1059.41 PRESSAVG: 2259500 455.78 86.2927 13.8259 86.2927 457.7 -50.921 22.2946 -59.1138 -925.847 GPRESSAVG: 2259500 461.377 70.4269 11.0143 90.621 458.593 -54.2069 15.9242 -52.7169 -925.15 ENERGY: 2259500 6276.3546 12177.8749 5006.3501 242.3655 -113628.0709 1062.2060 1.5085 0.0000 35324.5473 -53536.8639 309.4917 -88861.4113 -53348.1150 307.9519 -12313.7338 -129.4443 453682.7064 -4.1225 -1.7268 SMD 2259600 -17.1453 -5.22561 -17.5931 0 -0 130.294 PRESSURE: 2259600 -12573.8 511.995 -42.2735 511.995 -11979 -96.9878 -42.4026 -92.7065 -13522 GPRESSURE: 2259600 83.4254 279.909 -250.304 181.81 289.228 -33.7821 -165.854 -139 -1307.66 PRESSAVG: 2259600 469.319 0.675954 9.03079 0.675954 598.553 83.8647 8.20021 81.5326 -1056.84 GPRESSAVG: 2259600 468.512 11.8258 9.13046 -10.1397 600.319 88.6941 7.43878 73.8691 -1052.69 ENERGY: 2259600 6428.6824 12187.2885 5001.0897 247.8369 -113464.0606 1210.4164 2.0563 0.0000 34877.4927 -53509.1976 305.5749 -88386.6903 -53330.4779 307.7383 -12691.5836 -311.6685 454256.9480 3.6788 5.3801 SMD 2259700 -17.1707 -4.98878 -17.2775 0 -0 20.3374 PRESSURE: 2259700 -11773.4 75.7876 -1.85608 75.7876 -11832.2 -284.935 0.855337 -289.159 -13446.5 GPRESSURE: 2259700 744.179 35.1359 -156.035 56.6578 581.199 -272.864 101.403 -277.439 -950.5 PRESSAVG: 2259700 577.121 59.6442 70.2685 59.6442 515.085 68.2747 70.8008 70.4512 -1080.9 GPRESSAVG: 2259700 573.973 59.5206 65.493 77.2007 514.263 65.8655 79.2576 65.8566 -1079.25 ENERGY: 2259700 6345.3076 12172.1793 4965.4816 228.3472 -113634.3096 1193.4223 1.8944 0.0000 35176.2000 -53551.4771 308.1920 -88727.6772 -53375.3050 308.4033 -12350.6807 124.9592 453849.3134 3.7686 2.9942 SMD 2259800 -17.5409 -5.39963 -17.5981 0 -0 131.341 PRESSURE: 2259800 -11761.8 35.5771 -214.861 35.5771 -12136.2 -180.552 -212.438 -187.463 -13077.8 GPRESSURE: 2259800 740.226 -129.07 -93.0909 -209.824 438.886 -211.063 -49.2444 -243.465 -689.487 PRESSAVG: 2259800 624.045 -18.2697 12.4198 -18.2697 455.168 -4.19218 13.9903 -9.39069 -1106.18 GPRESSAVG: 2259800 616.285 -22.1745 10.9893 -19.6451 449.541 -2.27582 14.3941 -3.36996 -1106.32 ENERGY: 2259800 6291.9395 12228.4904 5034.0958 253.2333 -113754.5155 1395.4868 2.4029 0.0000 34931.0714 -53617.7953 306.0443 -88548.8667 -53428.8291 307.8006 -12325.2776 163.2084 452690.8030 -8.9891 -13.4991 SMD 2259900 -17.6884 -5.42183 -17.6819 0 -0 160.102 PRESSURE: 2259900 -10874.4 39.3263 86.3965 39.3263 -12207.6 -143.398 92.1988 -141.537 -13163.2 GPRESSURE: 2259900 1269.6 -216.136 226.852 -81.7681 318.688 -193.803 95.8999 -131.17 -894.375 PRESSAVG: 2259900 746.917 30.3652 80.753 30.3652 392.119 -56.5141 86.5669 -58.6994 -1147.99 GPRESSAVG: 2259900 745.203 36.4604 83.9987 19.6386 401.34 -59.9832 83.4387 -57.8168 -1153.06 ENERGY: 2259900 6361.2225 12088.6981 5014.6295 259.9652 -113945.1970 1553.9171 2.4401 0.0000 35101.4749 -53562.8496 307.5373 -88664.3245 -53388.5424 307.6494 -12081.7304 231.3048 453548.7129 -2.9837 -2.1734 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2260000 -17.6685 -5.48479 -17.2736 0 -0 17.9322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2260000 -11017.7 -27.8694 123.572 -27.8694 -11571.1 67.1633 132.738 63.9584 -12838.6 GPRESSURE: 2260000 1139.89 -145.575 198.107 -70.7611 702.324 -72.8831 237.638 -101.263 -758.371 PRESSAVG: 2260000 722.074 27.1268 15.1497 27.1268 467.037 -17.5538 21.82 -19.9728 -1174.81 GPRESSAVG: 2260000 717.161 25.2764 22.5831 40.616 459.496 -20.3143 15.4199 -20.0025 -1166.03 TIMING: 2260000 CPU: 22955.5, 0.0228866/step Wall: 22955.5, 0.0228866/step, 31.7806 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260000 6288.8567 12286.9459 4953.6967 228.1877 -113601.6819 1198.5226 2.1072 0.0000 35163.9380 -53479.4272 308.0846 -88643.3652 -53302.7789 308.3890 -11809.1297 361.2808 453272.7745 4.7681 3.5414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2260000 WRITING COORDINATES TO DCD FILE AT STEP 2260000 WRITING COORDINATES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART VELOCITIES SMD 2260100 -17.5695 -5.55558 -17.0628 0 0 -55.6559 PRESSURE: 2260100 -11388.6 90.3374 40.0897 90.3374 -12535.8 -71.2303 56.3343 -70.3844 -13716 GPRESSURE: 2260100 495.092 107.703 -1.80824 31.6261 98.0945 13.0574 -197.958 -22.11 -1243.04 PRESSAVG: 2260100 865.424 53.7128 69.9136 53.7128 504.055 -45.1652 84.1867 -45.628 -1324.36 GPRESSAVG: 2260100 869.241 59.0034 58.9296 47.0702 513.444 -40.2703 89.9492 -45.4874 -1321.7 ENERGY: 2260100 6338.3000 12209.1450 5010.8188 256.0543 -113554.9580 1026.1467 4.1457 0.0000 35242.8882 -53467.4592 308.7763 -88710.3474 -53286.2178 308.4804 -12546.8169 -216.6166 453786.3363 15.0382 20.3281 SMD 2260200 -16.9662 -5.33254 -17.0896 0 0 -46.681 PRESSURE: 2260200 -10969.8 -10.7453 26.3683 -10.7453 -11778.7 -47.0929 44.5138 -46.6592 -13619 GPRESSURE: 2260200 774.128 67.0539 10.7635 53.3621 395.629 40.2044 -253.411 -15.6678 -1482.93 PRESSAVG: 2260200 731.009 -26.7506 56.8192 -26.7506 430.174 -4.52641 72.836 -5.67864 -1165.43 GPRESSAVG: 2260200 725.863 -35.1701 62.4596 -19.0991 423.004 -2.44756 68.7613 2.3009 -1164.98 ENERGY: 2260200 6270.9278 12222.2111 4997.2818 239.9239 -113245.5866 927.5632 3.3783 0.0000 35001.4828 -53582.8176 306.6612 -88584.3004 -53395.1691 307.7578 -12122.4680 -104.3925 454966.6631 -1.4147 -5.3716 SMD 2260300 -16.4199 -5.63937 -17.2847 0 -0 20.733 PRESSURE: 2260300 -10626.4 -182.136 -126.724 -182.136 -11828.3 -92.7277 -107.148 -92.7509 -13312.4 GPRESSURE: 2260300 1482.73 112.577 -55.6376 -128.166 510.068 -160.443 105.368 -55.7833 -1120.82 PRESSAVG: 2260300 800.777 -93.0034 58.4724 -93.0034 413.358 -66.5248 79.4163 -65.323 -1229.76 GPRESSAVG: 2260300 808.547 -87.9428 59.6527 -94.1958 412.054 -67.1747 88.252 -75.5252 -1235.27 ENERGY: 2260300 6310.8398 12236.6836 5009.1806 254.8649 -113552.5061 1205.3299 3.0276 0.0000 35035.4479 -53497.1319 306.9588 -88532.5798 -53313.7353 307.5283 -11922.3983 290.6593 453927.3000 -5.2095 -4.8907 SMD 2260400 -16.2606 -6.23102 -17.4556 0 -0 79.7541 PRESSURE: 2260400 -11861.2 -319.285 -264.965 -319.285 -11650.4 187.254 -248.843 184.033 -13248.6 GPRESSURE: 2260400 564.952 -245.109 -20.4908 -222.76 698.487 -79.3343 -136.712 128.188 -1140.38 PRESSAVG: 2260400 733.975 -71.7079 -21.2254 -71.7079 488.61 -56.6332 -4.92086 -58.077 -1257.91 GPRESSAVG: 2260400 737.79 -70.4142 -20.5051 -65.9564 496.773 -59.7202 -6.51781 -55.727 -1261.2 ENERGY: 2260400 6310.8521 12239.0369 5005.4849 245.9608 -113503.8157 1181.1798 3.0632 0.0000 35013.9520 -53504.2860 306.7705 -88518.2380 -53321.2303 307.5490 -12253.4065 41.0207 454491.6100 -11.7739 -8.8804 SMD 2260500 -16.3532 -5.77008 -17.4782 0 -0 87.2631 PRESSURE: 2260500 -12117.4 30.808 -13.4214 30.808 -12192.3 -576.266 0.909378 -580.709 -13660.6 GPRESSURE: 2260500 324.869 32.9145 122.006 -11.2299 203.798 -438.474 26.6598 -360.591 -1396.02 PRESSAVG: 2260500 644.608 -87.1788 -30.3087 -87.1788 495.545 25.8541 -15.7444 20.8097 -1088.43 GPRESSAVG: 2260500 642.134 -99.627 -20.8184 -100.151 489.038 29.4293 -17.1415 32.6724 -1083.78 ENERGY: 2260500 6307.4001 12275.5669 5045.8905 252.2550 -113436.4174 976.0772 4.3930 0.0000 35007.3449 -53567.4896 306.7126 -88574.8345 -53378.7409 307.8715 -12656.7478 -289.1173 455312.3470 17.2412 15.7971 SMD 2260600 -16.9407 -5.70342 -17.2785 0 -0 17.5329 PRESSURE: 2260600 -11617.8 19.4953 435.155 19.4953 -12086.2 -22.0207 451.173 -24.1727 -13182.7 GPRESSURE: 2260600 693.374 -13.1583 422.862 13.1352 384.127 -128.039 334.839 174.034 -1114.33 PRESSAVG: 2260600 678.936 -31.2721 53.5731 -31.2721 568.264 -107.014 69.7704 -110.463 -1117.01 GPRESSAVG: 2260600 677.314 -25.027 41.8101 -27.8395 567.282 -107.881 61.8858 -122.307 -1116.58 ENERGY: 2260600 6377.8727 12138.6930 5038.3360 247.0370 -113571.1076 1233.3657 4.1662 0.0000 35095.4428 -53436.1943 307.4844 -88531.6371 -53247.2250 307.6661 -12295.5741 -12.2748 454985.5528 43.3972 42.6727 SMD 2260700 -17.254 -5.92997 -17.3996 0 -0 59.2583 PRESSURE: 2260700 -11617.7 35.2323 64.2293 35.2323 -11600.9 -263.677 85.1041 -257.125 -12951.2 GPRESSURE: 2260700 759.643 34.5537 174.509 64.653 759.859 -101.192 150.518 -108.787 -851.757 PRESSAVG: 2260700 577.526 24.1215 58.7504 24.1215 611.791 -151.758 76.789 -147.489 -1244.14 GPRESSAVG: 2260700 584.112 27.1533 63.4838 21.8078 609.271 -150.223 85.4526 -139.748 -1241.17 ENERGY: 2260700 6364.4210 12144.7139 5062.5313 254.6407 -113684.4155 1357.6627 4.0151 0.0000 35111.6736 -53384.7572 307.6266 -88496.4308 -53199.6200 307.9614 -12056.6114 222.5815 454588.7661 -18.2730 -15.9292 SMD 2260800 -17.8306 -5.95668 -16.9078 0 0 -111.927 PRESSURE: 2260800 -11428.4 328.118 -9.47987 328.118 -11594.9 -91.5446 8.2544 -98.005 -13639.9 GPRESSURE: 2260800 842.087 303.129 64.4539 184.837 797.897 -122.771 65.339 -3.85508 -1285.91 PRESSAVG: 2260800 714.6 19.5955 -7.43629 19.5955 619.173 -132.662 11.9451 -128.136 -1216.83 GPRESSAVG: 2260800 708.058 13.1135 -6.19003 18.0536 620.825 -130.103 10.1572 -136.078 -1225.51 ENERGY: 2260800 6354.0860 12160.5364 4949.2596 248.0661 -113804.1917 1485.8059 4.7597 0.0000 35062.5294 -53539.1485 307.1961 -88601.6779 -53356.9453 308.0738 -12221.0955 118.0243 455443.4815 38.9825 34.4586 SMD 2260900 -17.8895 -6.32927 -17.2055 0 0 -8.8735 PRESSURE: 2260900 -11929.7 412.185 -126.895 412.185 -12522.3 -224.663 -114.413 -229.107 -12945.4 GPRESSURE: 2260900 515.391 440.1 53.8955 423.683 147.917 -145.251 -75.2738 -53.9751 -823.827 PRESSAVG: 2260900 623.937 -24.6066 -84.2674 -24.6066 514.63 -87.0403 -72.4198 -92.6526 -1174.8 GPRESSAVG: 2260900 629.479 -14.0858 -82.2476 -30.369 509.261 -100.432 -80.495 -91.7124 -1170.53 ENERGY: 2260900 6325.7001 12282.0751 4967.6101 254.4141 -113892.7180 1408.5924 4.3777 0.0000 35172.8780 -53477.0705 308.1629 -88649.9485 -53288.7239 308.1743 -12465.7982 -53.5066 455409.1609 -12.0778 -10.5983 SMD 2261000 -18.0031 -6.12723 -17.5755 0 -0 119.341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2261000 -10908.3 -267.101 112.813 -267.101 -11587.2 -142.28 120.482 -136.502 -13249.3 GPRESSURE: 2261000 918.207 -78.5999 -47.7398 -209.457 829.784 -21.4501 -193.232 11.8339 -1223.96 PRESSAVG: 2261000 627.922 -92.103 -8.6251 -92.103 439.165 -82.1351 1.01905 -81.0462 -1187.79 GPRESSAVG: 2261000 621.099 -99.3249 -6.20892 -83.918 443.526 -67.6838 4.31676 -74.6688 -1185.3 TIMING: 2261000 CPU: 22978.4, 0.0229046/step Wall: 22978.4, 0.0229046/step, 31.7992 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2261000 6292.2125 12127.8024 5003.0607 253.7915 -113916.8435 1447.4007 2.4201 0.0000 35232.9129 -53557.2427 308.6889 -88790.1555 -53367.0169 307.6064 -11914.9326 174.6757 455496.0449 -40.2352 -40.2247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2261000 WRITING COORDINATES TO DCD FILE AT STEP 2261000 WRITING COORDINATES TO RESTART FILE AT STEP 2261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2261000 FINISHED WRITING RESTART VELOCITIES SMD 2261100 -18.1476 -5.76284 -17.6061 0 -0 129.612 PRESSURE: 2261100 -11304.7 70.2796 396.268 70.2796 -12006.3 -513.943 402.296 -509.45 -13570.6 GPRESSURE: 2261100 602.294 78.3326 153.496 159.022 187.97 -311.553 154.628 -201.224 -1471.12 PRESSAVG: 2261100 621.264 -3.7378 -10.2952 -3.7378 447.161 -140.482 -3.11362 -137.402 -1053.17 GPRESSAVG: 2261100 621.387 -3.13678 -20.9798 -2.95722 448.078 -139.585 5.41745 -126.12 -1052.3 ENERGY: 2261100 6370.1426 12103.2789 5005.6541 247.2351 -113803.2405 1439.8064 3.1588 0.0000 35204.1165 -53429.8481 308.4366 -88633.9646 -53249.0082 307.9139 -12293.8743 -226.9507 455730.4627 5.0843 5.7220 SMD 2261200 -17.9001 -5.42992 -17.7618 0 -0 183.365 PRESSURE: 2261200 -11716.3 182.269 -89.3642 182.269 -11675.1 -17.6621 -85.9333 -9.31507 -13429.6 GPRESSURE: 2261200 528.705 117.398 -134.486 107.863 507.775 151.859 0.905662 63.7106 -1164.25 PRESSAVG: 2261200 572.332 -0.0351322 -69.0746 -0.0351322 494.328 -91.1508 -64.8635 -84.786 -1168.02 GPRESSAVG: 2261200 575.552 4.65519 -75.9726 -9.06765 500.319 -97.0109 -69.6963 -96.0267 -1173.64 ENERGY: 2261200 6453.8062 12177.9049 5039.0574 251.9570 -113887.6163 1483.8068 1.4467 0.0000 35017.4724 -53462.1649 306.8013 -88479.6373 -53284.6755 308.0563 -12273.7033 -42.5911 455460.8623 -33.7870 -32.5889 SMD 2261300 -17.8456 -5.2752 -17.7369 0 -0 174.346 PRESSURE: 2261300 -11773.1 396.366 -230.312 396.366 -12123.2 -481.027 -226.551 -467.405 -13947.5 GPRESSURE: 2261300 266.803 150.408 -44.9936 316.183 246.947 -306.087 67.7961 -286.036 -1818.19 PRESSAVG: 2261300 657.405 98.8191 -52.2202 98.8191 637.698 -215.057 -47.4432 -204.975 -1202.33 GPRESSAVG: 2261300 660.518 94.0182 -33.2694 101.74 632.309 -217.153 -50.3083 -207.072 -1194.12 ENERGY: 2261300 6356.7465 12187.6656 5057.9445 245.8966 -113692.7116 1199.3007 1.4228 0.0000 35174.6312 -53469.1037 308.1782 -88643.7349 -53282.3176 308.2656 -12614.6142 -434.8131 456084.0901 30.9256 32.9023 SMD 2261400 -17.8071 -5.22466 -17.4667 0 -0 80.1474 PRESSURE: 2261400 -11474 -76.6951 60.4526 -76.6951 -11780.6 -368.818 62.9026 -360.304 -13050.5 GPRESSURE: 2261400 683.748 -183.524 107.605 -135.809 488.26 -180.431 78.8881 -128.949 -905.404 PRESSAVG: 2261400 700.756 31.3941 -8.8467 31.3941 511.391 -157.893 -7.33591 -148.136 -1205.87 GPRESSAVG: 2261400 692.938 28.1762 -21.1538 33.8253 509.736 -151.398 -6.91601 -144.954 -1203.56 ENERGY: 2261400 6414.9521 12195.9786 5014.1046 266.0618 -113682.0556 1340.7502 1.5330 0.0000 35036.7740 -53411.9013 306.9704 -88448.6753 -53235.3622 308.4214 -12101.7031 88.8678 454789.2962 2.0924 -0.2969 SMD 2261500 -17.5942 -5.81605 -17.5169 0 -0 97.228 PRESSURE: 2261500 -11186.1 616.479 13.0263 616.479 -11648.6 -384.067 20.5383 -374.828 -13386.4 GPRESSURE: 2261500 1086.93 262.689 -29.9692 346.722 898.404 -143.18 29.4058 -231.523 -963.64 PRESSAVG: 2261500 656.885 19.4967 19.19 19.4967 552.075 -172.012 25.0729 -166.635 -1180.01 GPRESSAVG: 2261500 661.83 31.4199 19.1995 15.539 555.223 -175.924 27.8639 -162.844 -1184.39 ENERGY: 2261500 6315.3392 12264.5014 4981.7379 259.4896 -113960.0896 1504.0961 2.5029 0.0000 35298.4938 -53333.9288 309.2634 -88632.4225 -53151.7134 309.1675 -12073.6980 340.5650 454624.8852 9.6499 10.8892 SMD 2261600 -17.7399 -5.89247 -17.3953 0 -0 54.6539 PRESSURE: 2261600 -12022.3 449.832 -83.4617 449.832 -11792.5 -617.383 -65.1804 -606.323 -13308.2 GPRESSURE: 2261600 265.355 198.66 -339.02 212.187 390.199 -332.079 -202.629 -231.206 -1196.39 PRESSAVG: 2261600 717.401 75.0265 -86.4252 75.0265 519.386 -132.657 -72.3954 -120.737 -1249.43 GPRESSAVG: 2261600 714.407 71.2457 -80.9415 86.4262 511.576 -128.398 -68.5909 -126.989 -1260.63 ENERGY: 2261600 6337.2490 12240.5183 5001.3465 256.7893 -113728.4028 1378.4826 2.9266 0.0000 35131.4508 -53379.6396 307.7999 -88511.0905 -53199.6781 309.0981 -12374.3517 -180.2798 454377.4922 -4.2130 -11.5486 SMD 2261700 -17.5657 -5.56413 -16.5983 0 0 -222.586 PRESSURE: 2261700 -11281.9 69.0906 -321.119 69.0906 -11219 -244.361 -301.49 -237.773 -13205.4 GPRESSURE: 2261700 832.331 -114.525 -82.7277 -7.32507 756.438 -136.545 -320.565 -160.742 -1139.36 PRESSAVG: 2261700 639.934 5.45533 -49.595 5.45533 592.216 -70.6445 -28.894 -61.5967 -1122.34 GPRESSAVG: 2261700 644.028 7.12475 -50.3524 5.07561 587.506 -71.6381 -25.8763 -73.394 -1116.05 ENERGY: 2261700 6405.5800 12246.8365 4961.7189 243.4559 -113667.7817 1485.2884 1.7653 0.0000 34985.0991 -53338.0376 306.5177 -88323.1367 -53161.5420 308.8481 -11902.1156 149.8022 455060.1097 36.6031 38.4952 SMD 2261800 -16.9876 -5.58803 -16.8354 0 0 -140.543 PRESSURE: 2261800 -11493.6 239.801 -182.85 239.801 -11699.2 -468.757 -167.887 -469.36 -12802 GPRESSURE: 2261800 702.08 248.319 -209.024 126.285 421.87 -265.009 6.09768 -311.099 -973.505 PRESSAVG: 2261800 709.116 47.9519 -82.1574 47.9519 479.001 -124.669 -66.2557 -120.201 -1200.13 GPRESSAVG: 2261800 707.924 53.2492 -72.9107 43.4444 488.113 -115.415 -71.9027 -117.253 -1203.08 ENERGY: 2261800 6304.7541 12228.9189 5019.3911 263.7599 -113911.8561 1242.9613 0.9305 0.0000 35439.0764 -53412.0640 310.4951 -88851.1403 -53221.1208 308.9778 -11998.2351 50.1483 454269.6559 -4.0032 -2.3476 SMD 2261900 -17.1341 -5.38649 -17.0834 0 0 -54.74 PRESSURE: 2261900 -11307.1 146.349 -107.277 146.349 -11398.7 240.606 -95.9864 238.855 -13393.7 GPRESSURE: 2261900 933.61 191.031 -96.363 127.075 550.365 84.0311 -96.68 170.833 -1120.35 PRESSAVG: 2261900 695.09 38.2214 -120.262 38.2214 529.631 -103.528 -105.653 -104.737 -1155.93 GPRESSAVG: 2261900 691.03 25.5562 -130.195 36.77 526.67 -123.774 -103.036 -94.0496 -1145.06 ENERGY: 2261900 6336.8934 12295.0512 4972.6955 270.8645 -113784.2954 1354.4815 0.7457 0.0000 35233.3597 -53320.2040 308.6928 -88553.5637 -53135.5973 309.1007 -12033.1346 121.2083 454247.7080 22.9288 24.2147 SMD 2262000 -17.4386 -5.59145 -17.2346 0 0 -2.57365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2262000 -11845.2 -241.976 112.109 -241.976 -12167.1 2.49179 122.669 9.80417 -13642.5 GPRESSURE: 2262000 709.86 -108.724 235.64 -197.985 392.427 -94.3735 26.7026 54.6958 -1294.64 PRESSAVG: 2262000 696.562 -62.465 -135.459 -62.465 497.169 -37.1617 -122.585 -32.5965 -1195.55 GPRESSAVG: 2262000 706.915 -59.5923 -139.921 -61.7563 509.17 -33.1837 -124.288 -45.7713 -1204.5 TIMING: 2262000 CPU: 23001.3, 0.0229588/step Wall: 23001.3, 0.0229588/step, 31.8681 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2262000 6364.4680 12264.6854 4990.0013 252.7773 -113619.8308 1067.3304 1.0725 0.0000 35256.6959 -53422.8000 308.8972 -88679.4959 -53235.1838 309.2674 -12551.5716 -64.1180 455816.3443 -0.6056 3.8605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2262000 WRITING COORDINATES TO DCD FILE AT STEP 2262000 WRITING COORDINATES TO RESTART FILE AT STEP 2262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2262000 FINISHED WRITING RESTART VELOCITIES SMD 2262100 -17.7896 -5.53609 -17.1568 0 0 -29.9606 PRESSURE: 2262100 -12544.7 261.507 -387.354 261.507 -11954 280.565 -382.458 283.238 -13869.5 GPRESSURE: 2262100 68.1012 203.871 -264.207 194.645 164.944 147.518 -237.711 240.035 -1636.39 PRESSAVG: 2262100 673.683 -26.6314 -53.8275 -26.6314 556.019 1.9199 -48.0138 7.07119 -1138.74 GPRESSAVG: 2262100 669.691 -33.1679 -45.1418 -26.2301 553.618 2.35719 -58.1334 17.2339 -1143.28 ENERGY: 2262100 6431.3773 12298.9347 4945.0498 228.3964 -113507.4621 1025.2772 0.4978 0.0000 35107.5883 -53470.3407 307.5909 -88577.9290 -53284.3674 308.6569 -12789.4224 -467.7801 455967.7622 30.3224 26.6765 SMD 2262200 -17.1643 -5.42684 -16.8449 0 0 -138.636 PRESSURE: 2262200 -11461.1 -76.1808 113.774 -76.1808 -11364 -15.4797 114.502 -11.4113 -13535.5 GPRESSURE: 2262200 1058.57 -48.7784 -57.9627 -249.028 855.807 -50.4453 -52.9635 -186.063 -1260.47 PRESSAVG: 2262200 699.364 94.1568 -6.53427 94.1568 530.173 124.981 -1.97675 129.691 -1185.26 GPRESSAVG: 2262200 692.69 97.8401 -12.9893 96.6437 514.603 129.296 8.64126 125.3 -1185.42 ENERGY: 2262200 6357.1776 12177.1187 5012.0074 253.0620 -113849.5279 1497.3371 1.8588 0.0000 35074.0636 -53476.9028 307.2971 -88550.9664 -53296.4569 308.4601 -12120.2008 217.9685 454382.2040 14.7596 7.2922 SMD 2262300 -16.7743 -4.94296 -17.3105 0 -0 22.7529 PRESSURE: 2262300 -11501.5 461.968 347.616 461.968 -11440.7 160.648 345.442 166.546 -13875.5 GPRESSURE: 2262300 835.556 373.785 -33.8061 141.625 491.185 -142.601 142.717 -4.49689 -1606.21 PRESSAVG: 2262300 766.895 15.9588 15.9683 15.9588 599.794 -37.1558 16.277 -33.6559 -1348.76 GPRESSAVG: 2262300 768.777 17.4581 23.1056 7.51655 610.797 -41.2487 11.7598 -33.4899 -1346.87 ENERGY: 2262300 6421.9796 12177.5068 5063.5456 271.0215 -113459.2821 1106.3516 1.3971 0.0000 35003.9158 -53413.5642 306.6825 -88417.4799 -53232.1979 308.2886 -12272.5937 -93.1570 454621.2864 5.9771 10.9019 SMD 2262400 -17.4979 -5.32061 -17.2351 0 0 -3.79139 PRESSURE: 2262400 -11431.7 -69.8785 -27.0309 -69.8785 -11555.5 417.439 -25.9609 413 -13150.1 GPRESSURE: 2262400 537.918 14.0623 -154.188 -1.90317 477.664 328.832 175.904 432.932 -1128.55 PRESSAVG: 2262400 716.896 123.41 2.336 123.41 534.986 99.813 2.50797 99.8378 -1320.66 GPRESSAVG: 2262400 715.221 127.331 -6.89791 128.613 531.251 98.4452 11.6129 98.5277 -1318.33 ENERGY: 2262400 6251.8779 12311.5390 5077.2551 255.9092 -113443.9012 1113.2557 2.7623 0.0000 35014.4676 -53416.8344 306.7750 -88431.3019 -53225.9173 308.1038 -12045.7519 -37.6561 454566.3892 -22.9259 -23.9533 SMD 2262500 -18.2049 -5.83002 -17.3784 0 -0 45.6444 PRESSURE: 2262500 -11156.9 -7.62797 308.447 -7.62797 -11100.8 78.5526 321.236 61.767 -13817.9 GPRESSURE: 2262500 742.319 -203.175 237.903 -188.489 1003.55 27.8749 218.025 -36.0564 -1626.64 PRESSAVG: 2262500 744.559 12.178 29.0397 12.178 580.607 80.922 31.1049 75.5894 -1265.58 GPRESSAVG: 2262500 742.642 -1.73788 33.1 26.5063 579.374 87.636 21.752 83.9452 -1258.91 ENERGY: 2262500 6317.7260 12279.7154 5062.9231 233.6472 -113557.6292 1288.8638 2.0499 0.0000 34983.3581 -53389.3457 306.5024 -88372.7038 -53202.5070 307.2620 -12025.2084 39.7424 454736.3189 19.8627 21.0361 SMD 2262600 -18.2336 -6.0929 -17.1587 0 0 -31.0261 PRESSURE: 2262600 -11773.5 23.1748 8.40885 23.1748 -12471.3 -98.0735 8.57641 -101.823 -13616.9 GPRESSURE: 2262600 186.182 -114.535 22.0176 -0.208056 9.98851 -8.16548 -66.1036 -146.161 -1271.49 PRESSAVG: 2262600 732.126 13.9472 -171.2 13.9472 592.417 87.0503 -163.37 74.7293 -1321.17 GPRESSAVG: 2262600 726.394 22.769 -172.446 5.36658 604.797 86.0907 -165.882 67.9122 -1320.69 ENERGY: 2262600 6475.8270 12311.5128 5014.1591 266.6352 -113431.3041 1004.0310 1.0102 0.0000 34975.4346 -53382.6942 306.4330 -88358.1287 -53202.3917 308.1862 -12620.5858 -358.4407 455607.4041 1.1243 3.5005 SMD 2262700 -17.8482 -6.03752 -17.1547 0 0 -32.7506 PRESSURE: 2262700 -11751.9 40.3371 -277.624 40.3371 -11768.9 -77.7541 -270.453 -81.3126 -13650.5 GPRESSURE: 2262700 708.937 -118.37 -170.929 77.6719 603.5 37.0649 -21.6272 201.391 -949.569 PRESSAVG: 2262700 622.293 10.3449 -65.6517 10.3449 565.96 15.0046 -62.2141 11.9196 -1172.09 GPRESSAVG: 2262700 632.981 14.4775 -74.1978 9.89243 558.701 10.5234 -63.3134 21.2348 -1178.9 ENERGY: 2262700 6362.7767 12279.4068 5040.0357 255.3602 -113742.6426 1342.7792 0.9106 0.0000 35057.6509 -53403.7226 307.1533 -88461.3734 -53218.1957 308.3381 -12390.4214 120.9564 454894.9012 5.3878 4.2609 SMD 2262800 -17.0195 -5.71769 -17.2551 0 -0 1.76372 PRESSURE: 2262800 -11180.1 147.744 97.4834 147.744 -12270.1 -215.225 107.966 -219.757 -13942.7 GPRESSURE: 2262800 970.099 72.4619 96.1986 -72.1552 226.593 -96.6821 -14.2609 -78.7303 -1436.51 PRESSAVG: 2262800 686.232 -58.3409 30.3028 -58.3409 526.674 -6.54045 41.0467 -7.8816 -1305.89 GPRESSAVG: 2262800 685.571 -51.6431 36.5556 -58.0646 526.187 -1.57652 42.799 -6.03033 -1304.29 ENERGY: 2262800 6326.7124 12314.6239 5084.0825 245.3529 -113772.1268 1254.9707 0.9283 0.0000 35253.0254 -53292.4305 308.8651 -88545.4559 -53108.7184 308.4768 -12464.3014 -79.9397 454431.1305 -30.9952 -30.8448 SMD 2262900 -16.6652 -5.56658 -17.276 0 -0 8.66774 PRESSURE: 2262900 -11852.3 -226.074 404.341 -226.074 -11854.8 170.588 422.237 161.174 -13891.6 GPRESSURE: 2262900 452.804 -51.8637 -7.38372 -113.05 446.211 123.502 114.429 130.416 -1478.51 PRESSAVG: 2262900 683.41 -80.5122 47.811 -80.5122 474.573 77.5529 60.8057 69.0618 -1201.22 GPRESSAVG: 2262900 689.844 -82.2518 46.6958 -92.2041 476.154 85.6238 63.5772 58.6026 -1201.45 ENERGY: 2262900 6426.3101 12269.5786 5028.4446 233.2101 -113853.2038 1350.3221 2.2025 0.0000 35164.4975 -53378.6382 308.0895 -88543.1358 -53204.2576 308.4658 -12532.9090 -193.1646 454408.4931 -14.4118 -11.8176 SMD 2263000 -17.2077 -5.7588 -17.136 0 0 -40.2902 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2263000 -11198.6 -531.67 20.1873 -531.67 -11645.4 -134.47 35.781 -148.867 -12972.9 GPRESSURE: 2263000 988.313 -342.881 -52.8946 -284.356 1000.79 -140.353 80.2422 -43.8996 -823.119 PRESSAVG: 2263000 664.471 -63.598 63.0572 -63.598 596.063 118.78 80.5875 106.608 -1205.29 GPRESSAVG: 2263000 656.75 -66.1284 60.6648 -51.727 601.774 115.843 82.3503 104.831 -1212.81 TIMING: 2263000 CPU: 23024.3, 0.0229249/step Wall: 23024.3, 0.0229249/step, 31.8147 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2263000 6337.0377 12260.8001 5045.1263 246.6668 -113758.7585 1230.3304 2.2341 0.0000 35181.4476 -53455.1155 308.2380 -88636.5631 -53267.4498 309.7669 -11938.9967 388.6608 453992.6856 18.4144 15.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2263000 WRITING COORDINATES TO DCD FILE AT STEP 2263000 WRITING COORDINATES TO RESTART FILE AT STEP 2263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2263000 FINISHED WRITING RESTART VELOCITIES SMD 2263100 -17.9685 -5.5551 -16.9765 0 0 -96.0701 PRESSURE: 2263100 -11702.7 76.4654 299.035 76.4654 -12230.8 405.307 314.777 387.166 -13972.6 GPRESSURE: 2263100 458.708 124.44 242.013 100.616 258.663 178.786 265.604 272.875 -1677.73 PRESSAVG: 2263100 751.133 -129.196 -0.425792 -129.196 577.397 158.176 15.1708 139.09 -1255.88 GPRESSAVG: 2263100 747.55 -135.176 5.53581 -131.051 573.608 153.401 22.4599 140.854 -1250.02 ENERGY: 2263100 6420.8072 12297.2985 5058.1095 261.4908 -113897.0523 1354.0967 2.2044 0.0000 35050.9219 -53452.1232 307.0944 -88503.0451 -53267.7158 308.2140 -12635.3562 -320.1192 455335.9916 24.2182 23.7140 SMD 2263200 -17.922 -5.53818 -17.2519 0 0 -0.735669 PRESSURE: 2263200 -11871.3 -116.928 422.571 -116.928 -12282.8 351.545 437.44 341.494 -13735.4 GPRESSURE: 2263200 416.599 10.5684 251.706 146.585 220.768 147.07 228.745 160.452 -1544.46 PRESSAVG: 2263200 755.849 -6.58158 46.1535 -6.58158 577.416 230.98 68.9795 211.478 -1392.3 GPRESSAVG: 2263200 763.59 -1.02894 44.1097 -5.65473 574.506 227.972 63.0402 210.276 -1394.41 ENERGY: 2263200 6479.5186 12228.1864 5046.8909 271.5618 -113987.1366 1298.1219 1.8028 0.0000 35272.2164 -53388.8378 309.0332 -88661.0543 -53199.4411 308.6651 -12629.8597 -302.3628 455662.5339 -19.6774 -18.7727 LDB: ============= START OF LOAD BALANCING ============== 23036.4 LDB: ============== END OF LOAD BALANCING =============== 23036.4 SMD 2263300 -17.2598 -5.27451 -17.1125 0 0 -49.5103 PRESSURE: 2263300 -11979.6 131.335 148.168 131.335 -11300.4 63.0507 165.71 57.4492 -13312.2 GPRESSURE: 2263300 506.807 -39.4348 154.851 74.3744 851.217 -2.45266 296.731 -42.3074 -1067.02 PRESSAVG: 2263300 675.53 24.0014 149.75 24.0014 599.407 237.503 167.346 233.113 -1231.56 GPRESSAVG: 2263300 672.478 21.1907 148.111 16.7159 592.786 244.49 166.869 234.53 -1226.89 ENERGY: 2263300 6379.0554 12311.9458 5101.8342 246.5526 -113670.5910 1331.2895 1.6965 0.0000 34870.0476 -53428.1692 305.5097 -88298.2168 -53243.6953 308.5764 -12197.3969 97.0015 455444.4134 14.4597 12.7908 LDB: ============= START OF LOAD BALANCING ============== 23038.7 LDB: TIME 23038.7 LOAD: AVG 1.50602 MAX 1.55572 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22174 LDB: TIME 23038.7 LOAD: AVG 1.50602 MAX 1.55572 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22174 LDB: ============== END OF LOAD BALANCING =============== 23038.7 SMD 2263400 -17.0452 -5.23377 -17.5119 0 -0 88.8951 PRESSURE: 2263400 -11647.9 15.633 138.962 15.633 -11374.6 294.783 150.896 298.132 -13579.6 GPRESSURE: 2263400 656.408 -38.6839 158.613 -147.43 844.812 197.791 224.625 135.106 -1184.03 PRESSAVG: 2263400 668.837 25.7299 125.483 25.7299 462.638 156.504 142.48 155.284 -1239.72 GPRESSAVG: 2263400 671.081 27.2881 128.114 29.9622 468.582 151.674 140.074 150.303 -1240.35 ENERGY: 2263400 6326.7970 12328.9035 5006.3761 219.6857 -114023.3885 1396.5144 1.6194 0.0000 35269.2974 -53474.1949 309.0076 -88743.4923 -53285.8467 308.1049 -12200.6928 105.7306 455344.6384 -36.0825 -33.5622 SMD 2263500 -17.5774 -5.60246 -17.5459 0 -0 100.356 PRESSURE: 2263500 -12213.2 533.75 -74.6184 533.75 -11885.6 176.478 -69.0571 172.473 -13042 GPRESSURE: 2263500 106.483 308.805 -14.1727 351.145 425.069 217.014 93.6511 68.655 -1149.3 PRESSAVG: 2263500 624.552 41.5195 64.6966 41.5195 566.937 115.532 73.2254 119.55 -1200.38 GPRESSAVG: 2263500 627.521 38.0625 67.1002 44.4226 570.245 118.059 78.216 118.691 -1206.4 ENERGY: 2263500 6433.9837 12230.9963 5046.2467 248.5673 -113856.5671 1140.1910 1.0950 0.0000 35326.6471 -53428.8400 309.5101 -88755.4871 -53249.0179 308.8844 -12380.2705 -205.9150 455145.5335 -2.9647 -2.8772 SMD 2263600 -17.8782 -5.68324 -17.5798 0 -0 111.785 PRESSURE: 2263600 -12248.5 363.28 -64.5979 363.28 -12309.8 185.949 -52.2492 177.255 -13451 GPRESSURE: 2263600 305.122 320.632 81.8698 398.059 171.969 163.574 193.499 120.309 -1410.52 PRESSAVG: 2263600 596.75 39.6791 49.0046 39.6791 617.937 90.2154 57.8648 84.2313 -1196.08 GPRESSAVG: 2263600 592.069 47.4004 43.906 45.0241 619.053 87.3331 57.542 92.612 -1182.14 ENERGY: 2263600 6396.3137 12284.3401 5066.5467 252.6172 -113893.6013 1224.5121 1.9464 0.0000 35230.8917 -53436.4333 308.6712 -88667.3250 -53252.9122 309.3192 -12669.7586 -311.1420 455314.7397 6.2011 9.6612 SMD 2263700 -18.0741 -5.73637 -17.3505 0 -0 31.7775 PRESSURE: 2263700 -11582.4 -392.732 -33.8565 -392.732 -11289.1 421.615 -18.5681 418.977 -12895.9 GPRESSURE: 2263700 850.089 -178.384 71.6307 -201.792 1049.1 328.5 84.3739 240.903 -876.079 PRESSAVG: 2263700 535.435 -2.94705 73.0107 -2.94705 605.611 81.1284 87.2414 74.5918 -1138.46 GPRESSAVG: 2263700 532.94 -7.29135 67.4376 -6.8597 607.941 79.7726 83.1191 72.0692 -1147.49 ENERGY: 2263700 6318.8556 12271.5794 5058.2286 256.4820 -113906.5710 1477.6172 2.2301 0.0000 35091.7414 -53429.8367 307.4520 -88521.5781 -53242.7494 308.4657 -11922.4706 341.0351 455578.3780 0.8609 -2.2028 SMD 2263800 -18.0238 -5.68576 -17.3127 0 -0 18.2905 PRESSURE: 2263800 -12192.5 -133.185 -163.11 -133.185 -11982.5 486.646 -152.687 482.274 -13343.5 GPRESSURE: 2263800 72.4116 134.974 12.7493 -48.4286 463.923 331.844 73.9342 127.79 -1210.68 PRESSAVG: 2263800 476.119 -103.232 42.5531 -103.232 588.127 154.031 57.1028 145.973 -1081.18 GPRESSAVG: 2263800 477.054 -103.022 53.6767 -101.34 584.858 158.558 61.0144 138.54 -1084.17 ENERGY: 2263800 6404.8172 12288.5802 5034.4601 240.4621 -113651.2867 1287.0562 0.8780 0.0000 35039.8227 -53355.2101 306.9971 -88395.0328 -53175.6870 307.8449 -12506.1845 -224.7807 455603.9918 -5.6432 -7.4190 SMD 2263900 -17.5681 -5.91289 -17.2484 0 0 -4.3775 PRESSURE: 2263900 -11571.4 -348.259 127.592 -348.259 -12243.2 365.364 142.217 361.659 -13273.6 GPRESSURE: 2263900 773.043 -226.401 379.038 16.9002 450.252 213.423 202.197 122.895 -857.727 PRESSAVG: 2263900 588.72 -58.5732 56.5832 -58.5732 639.201 62.8544 69.4246 59.2916 -1241.15 GPRESSAVG: 2263900 586.659 -57.0068 60.0237 -60.3704 640.239 48.4382 70.6644 61.3357 -1232.81 ENERGY: 2263900 6390.9309 12253.0978 5028.7867 270.3836 -113741.1476 1213.6733 1.5032 0.0000 35198.5326 -53384.2394 308.3877 -88582.7720 -53202.4578 308.0324 -12362.7386 121.8561 454269.3771 -4.4091 -1.9713 SMD 2264000 -17.0425 -5.7784 -16.9783 0 0 -98.5533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2264000 -11859.9 -579.946 233.921 -579.946 -11726.5 -4.98311 258.062 -3.59763 -13065.1 GPRESSURE: 2264000 561.921 -356.477 113.085 -135.78 783.772 -18.6089 133.307 13.8561 -797.926 PRESSAVG: 2264000 592.257 -111.125 87.0741 -111.125 636.184 5.92365 107.174 8.80941 -1231.07 GPRESSAVG: 2264000 595.201 -106.254 78.8763 -116.726 632.424 15.9045 96.75 2.7893 -1237.27 TIMING: 2264000 CPU: 23047.2, 0.0228988/step Wall: 23047.2, 0.0228988/step, 31.772 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2264000 6440.3778 12296.2147 5019.9586 259.4314 -113856.9790 1455.9380 2.6994 0.0000 35038.6055 -53343.7536 306.9865 -88382.3591 -53159.1886 308.2279 -12217.1622 182.5893 454847.7323 -0.8767 -3.2164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2264000 WRITING COORDINATES TO DCD FILE AT STEP 2264000 WRITING COORDINATES TO RESTART FILE AT STEP 2264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2264000 FINISHED WRITING RESTART VELOCITIES SMD 2264100 -16.8572 -5.60996 -16.9017 0 0 -125.524 PRESSURE: 2264100 -11653.7 -385.621 25.2845 -385.621 -11314.5 195.012 47.9875 186.53 -13305.6 GPRESSURE: 2264100 570.28 -260.102 122.201 -85.6666 650.786 83.9114 39.0735 216.492 -941.271 PRESSAVG: 2264100 708.052 -84.8388 38.9937 -84.8388 574.425 51.3005 63.0316 46.6953 -1174.51 GPRESSAVG: 2264100 713.285 -97.2774 38.5955 -79.0461 583.341 61.0829 68.7771 52.2545 -1181.85 ENERGY: 2264100 6337.4386 12215.4032 5023.7412 258.2153 -113979.4238 1525.2001 4.0009 0.0000 35279.3457 -53336.0787 309.0957 -88615.4244 -53145.4891 308.5667 -12091.2829 93.2647 455284.5132 35.9898 38.2594 SMD 2264200 -17.2623 -5.47854 -17.5319 0 -0 93.0767 PRESSURE: 2264200 -10960.4 -585.21 221.784 -585.21 -11687.3 333.852 233.862 320.388 -13346 GPRESSURE: 2264200 1001.92 -148.225 221.08 -143.622 815.963 123.731 85.498 -7.09804 -933.562 PRESSAVG: 2264200 780.355 -124.249 88.246 -124.249 565.294 18.0985 103.941 4.6433 -1300.42 GPRESSAVG: 2264200 771.745 -122.177 89.6725 -128.518 566.465 6.971 99.8989 -4.8015 -1284.06 ENERGY: 2264200 6361.4259 12142.0184 5069.0208 258.3481 -113834.0709 1403.6286 2.6000 0.0000 35206.9082 -53390.1208 308.4610 -88597.0290 -53204.9028 309.0228 -11997.8687 294.7743 455926.5606 15.0764 18.0508 SMD 2264300 -17.8949 -6.35956 -17.4746 0 -0 72.8191 PRESSURE: 2264300 -11515.7 -436.732 231.341 -436.732 -10922.3 296.35 238.234 282.903 -13817.9 GPRESSURE: 2264300 754.833 -206.604 159.719 -165.956 972.142 162.943 -2.0296 69.4993 -1443.27 PRESSAVG: 2264300 659.168 -113.193 36.8336 -113.193 559.372 60.1841 46.5634 49.0269 -1274.09 GPRESSAVG: 2264300 655.442 -110.921 36.425 -117.237 549.537 60.3941 48.9089 59.0778 -1273.08 ENERGY: 2264300 6351.9215 12225.8208 5023.3533 266.1178 -114106.8180 1583.1424 1.8966 0.0000 35224.1331 -53430.4326 308.6119 -88654.5658 -53249.9935 308.7588 -12085.3056 94.5686 454968.1235 -18.5157 -22.7009 SMD 2264400 -17.6161 -6.50754 -17.1455 0 0 -41.8561 PRESSURE: 2264400 -11571.7 -616.224 76.5729 -616.224 -11247.3 26.7343 86.7728 19.246 -13393.9 GPRESSURE: 2264400 713.98 -458.609 147.809 -442.953 776.205 -48.7959 44.1024 -69.6465 -1269.03 PRESSAVG: 2264400 633.036 -134.438 117.523 -134.438 785.889 97.172 128.626 86.2926 -1340.84 GPRESSAVG: 2264400 634.156 -136.131 116.003 -120.177 785.28 97.3417 129.655 85.335 -1353.52 ENERGY: 2264400 6292.6737 12286.2027 5013.8438 247.0903 -114060.4992 1582.8046 2.5252 0.0000 35161.5910 -53473.7679 308.0640 -88635.3589 -53291.3272 308.6018 -12070.9631 73.7187 455228.3387 26.0291 21.9736 SMD 2264500 -17.0606 -6.02936 -17.0447 0 0 -77.2135 PRESSURE: 2264500 -11703.6 -242.378 -178.94 -242.378 -11493.6 -110.774 -170.022 -119.278 -13576.6 GPRESSURE: 2264500 630.682 -99.0937 -119.331 52.5641 647.461 68.6642 -70.1445 33.2667 -1187.49 PRESSAVG: 2264500 594.254 -112.683 67.4847 -112.683 742.522 20.7713 79.1389 10.7401 -1292.46 GPRESSAVG: 2264500 606.828 -109.063 58.8886 -123.781 744.132 32.0825 82.0728 20.4997 -1291.42 ENERGY: 2264500 6416.9367 12271.3709 4975.5114 248.1314 -113785.7973 1250.1567 3.3962 0.0000 35181.5120 -53438.7820 308.2385 -88620.2941 -53253.7382 308.1719 -12257.9088 30.2162 454494.8923 14.7715 19.8452 SMD 2264600 -16.8676 -6.0142 -17.1467 0 0 -42.1348 PRESSURE: 2264600 -11821.6 -22.2797 -206.078 -22.2797 -11988.6 -31.7992 -201.99 -38.5203 -13562.4 GPRESSURE: 2264600 449.302 57.6633 -162.786 21.47 468.026 -105.905 -235.268 119.457 -1367.17 PRESSAVG: 2264600 568.19 -138.269 76.1437 -138.269 657.296 48.0183 84.7819 40.1475 -1222.13 GPRESSAVG: 2264600 564.176 -139.464 88.9148 -133.346 657.208 35.8743 81.407 40.5664 -1218.71 ENERGY: 2264600 6299.9342 12244.2430 5043.9300 259.7887 -113714.5951 1266.6624 1.7751 0.0000 35085.2401 -53513.0216 307.3951 -88598.2617 -53327.9854 308.3955 -12457.5121 -149.9478 455483.4625 1.1201 0.8915 SMD 2264700 -17.0097 -5.84117 -17.1388 0 0 -45.2382 PRESSURE: 2264700 -11869.3 -31.0965 22.4131 -31.0965 -11505 277.527 19.576 269.338 -13286.6 GPRESSURE: 2264700 649.1 -176.985 -201.533 -66.1027 758.814 276.3 -171.06 441.628 -1007.68 PRESSAVG: 2264700 593.733 -223.439 80.777 -223.439 614.383 65.3382 83.034 57.7462 -1292.48 GPRESSAVG: 2264700 591.721 -208.561 76.3384 -229.276 614.913 78.1266 80.9125 49.1138 -1295.16 ENERGY: 2264700 6320.0355 12157.9774 5044.8776 255.2302 -113773.9622 1388.5861 2.3669 0.0000 35138.1887 -53466.6998 307.8590 -88604.8886 -53278.5398 308.3935 -12220.2860 133.4100 453987.6788 -28.1209 -29.5077 SMD 2264800 -16.8277 -5.66891 -17.2193 0 0 -17.6258 PRESSURE: 2264800 -12166.1 112.311 -42.7631 112.311 -11903.8 155.897 -39.4698 145.658 -13227.5 GPRESSURE: 2264800 363.213 -72.3797 -89.5942 -2.7852 503.683 165.288 -128.308 97.9584 -1354.7 PRESSAVG: 2264800 609.692 -202.924 -28.9039 -202.924 587.476 69.0786 -31.0259 59.2507 -1151.3 GPRESSAVG: 2264800 608.849 -217.484 -17.4298 -200.906 584.787 51.608 -36.2639 60.7985 -1141.07 ENERGY: 2264800 6395.2577 12180.6504 5022.3299 234.4510 -113648.5143 1250.3243 1.2988 0.0000 35116.8276 -53447.3746 307.6718 -88564.2022 -53264.2659 308.0646 -12432.4558 -162.6010 454176.7869 15.2889 17.5206 SMD 2264900 -17.105 -5.6827 -17.1741 0 0 -33.6581 PRESSURE: 2264900 -11290.5 -183.747 33.3969 -183.747 -11844.5 -139.74 41.2612 -149.528 -13119.8 GPRESSURE: 2264900 840.121 -135.034 -40.3286 -320.761 482.579 -52.8428 0.519902 -178.328 -1290.86 PRESSAVG: 2264900 637.492 -111.796 78.3795 -111.796 420.741 35.1273 84.8857 26.4191 -1125.83 GPRESSAVG: 2264900 639.23 -115.24 65.1637 -114.636 420.27 47.5616 102.963 22.06 -1139.12 ENERGY: 2264900 6295.7384 12243.1336 5065.0707 241.4849 -113687.0757 1304.2856 1.5503 0.0000 35119.1338 -53416.6784 307.6920 -88535.8122 -53234.6076 307.6423 -12084.9374 10.6148 454849.4423 -22.5322 -26.5383 SMD 2265000 -17.8499 -5.65648 -17.3888 0 -0 40.5717 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2265000 -11768.6 -360.568 -240.44 -360.568 -11955.4 56.3346 -236.83 38.8411 -14153.5 GPRESSURE: 2265000 448.841 -178.075 -87.0348 -294.977 595.719 153.255 -41.3096 38.3949 -1806.85 PRESSAVG: 2265000 713.206 -19.6161 -3.30509 -19.6161 545.537 41.4676 3.82531 25.2688 -1295.82 GPRESSAVG: 2265000 699.341 -13.1005 -5.78039 -12.0916 559.429 40.1401 -0.951943 29.3975 -1288.14 TIMING: 2265000 CPU: 23070.1, 0.0229617/step Wall: 23070.1, 0.0229617/step, 31.8529 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2265000 6350.2749 12239.2116 4998.8028 260.4403 -113873.1243 1396.9826 3.0046 0.0000 35244.6355 -53379.7719 308.7916 -88624.4074 -53200.6978 308.8476 -12625.8636 -254.0950 454156.4976 -12.3597 -9.7914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2265000 WRITING COORDINATES TO DCD FILE AT STEP 2265000 WRITING COORDINATES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART VELOCITIES SMD 2265100 -17.5585 -5.54985 -17.7077 0 -0 151.015 PRESSURE: 2265100 -11738.3 -47.7539 -197.972 -47.7539 -11869.8 -17.1185 -200.989 -38.6904 -13617 GPRESSURE: 2265100 532.333 -69.6895 -13.1502 -115.466 375.735 -11.1765 -47.3993 -183.981 -1140.81 PRESSAVG: 2265100 776.403 -141.039 -10.3495 -141.039 532.966 78.4305 3.09571 53.9909 -1220.32 GPRESSAVG: 2265100 777.448 -142.478 -6.07821 -140.609 522.557 63.0241 4.28021 56.1131 -1215.44 ENERGY: 2265100 6397.9696 12316.8323 5037.1082 246.0863 -113730.8902 1221.9388 4.4122 0.0000 35091.0053 -53415.5373 307.4456 -88506.5426 -53236.2091 308.9906 -12408.4011 -77.5796 454588.4308 29.6816 28.1867 SMD 2265200 -16.6159 -5.1824 -17.1479 0 0 -43.8028 PRESSURE: 2265200 -11632.8 159.847 -0.423811 159.847 -11251.7 -182.224 3.61213 -208.102 -12940.4 GPRESSURE: 2265200 837.662 -36.9758 127.13 135.809 975.484 -26.766 77.1993 -101.048 -501.081 PRESSAVG: 2265200 571.122 -71.7557 52.1034 -71.7557 571.739 -8.71299 53.7032 -35.248 -1154.29 GPRESSAVG: 2265200 583.266 -66.5821 53.6299 -76.2777 566.235 -5.93405 47.9914 -35.4188 -1164.41 ENERGY: 2265200 6341.8561 12253.9046 4975.4468 250.1299 -113672.5451 1369.5242 4.2338 0.0000 35174.1019 -53303.3477 308.1736 -88477.4496 -53122.2417 308.7563 -11941.6340 437.3548 453963.3439 -3.8086 -4.9697 SMD 2265300 -16.3903 -5.3953 -17.1675 0 0 -37.3393 PRESSURE: 2265300 -11906.1 -147.853 247.915 -147.853 -12481.9 326.637 259.924 316.165 -13269 GPRESSURE: 2265300 287.559 -144.073 360.243 116.073 191.417 293.478 173.711 224.779 -910.225 PRESSAVG: 2265300 643.783 -105.424 25.9592 -105.424 523.064 27.8805 33.5235 11.0481 -1141.36 GPRESSAVG: 2265300 644.617 -111.421 19.5169 -98.1395 524.22 41.3619 34.2227 11.1048 -1134 ENERGY: 2265300 6448.8621 12128.0007 4998.5518 248.9480 -113225.8897 1010.1177 2.2133 0.0000 34986.4347 -53402.7613 306.5294 -88389.1960 -53219.6586 308.3827 -12552.3393 -143.7496 455746.2329 8.4965 11.6116 SMD 2265400 -16.9266 -5.91263 -17.6529 0 -0 130.936 PRESSURE: 2265400 -11468.4 101.946 346.389 101.946 -11335.1 161.764 347.793 152.917 -13027 GPRESSURE: 2265400 662.52 177.015 323.806 56.3192 878.085 215.637 245.559 -20.2546 -683.646 PRESSAVG: 2265400 641.122 -3.38796 21.0396 -3.38796 406.031 80.9609 30.1562 72.1101 -1057.84 GPRESSAVG: 2265400 636.533 -12.715 20.446 -0.723967 402.997 67.1868 30.3097 77.2096 -1064.16 ENERGY: 2265400 6315.4383 12192.2604 5005.2507 251.0568 -113788.9905 1399.9953 2.0202 0.0000 35241.1547 -53381.8141 308.7611 -88622.9688 -53200.9414 308.2605 -11943.5097 285.6527 454416.7321 -3.5631 -8.2103 SMD 2265500 -17.9137 -5.47937 -17.5815 0 -0 105.775 PRESSURE: 2265500 -11456.5 -487.332 312.574 -487.332 -11877.9 72.878 336.407 55.4296 -13624.1 GPRESSURE: 2265500 607.52 -140.235 223.927 -274.19 331.175 118.63 276.797 -58.9646 -1518.27 PRESSAVG: 2265500 613.951 -100.656 124.072 -100.656 512.891 47.4586 125.96 40.1525 -1083.1 GPRESSAVG: 2265500 613.612 -85.0939 131.372 -110.999 515.349 48.4312 128.613 30.3548 -1089.05 ENERGY: 2265500 6370.8536 12335.2459 4970.9099 262.4802 -113604.7419 1175.7211 0.8357 0.0000 35157.1838 -53331.5116 308.0254 -88488.6954 -53145.5700 309.2213 -12319.4670 -193.1918 455444.4002 14.5821 13.3048 SMD 2265600 -17.4576 -5.51596 -17.3135 0 -0 12.3229 PRESSURE: 2265600 -11225.5 -311.641 46.3321 -311.641 -11732.5 -48.8379 49.2741 -54.8498 -12844.2 GPRESSURE: 2265600 827.229 -35.4652 -234.664 -82.2633 516.652 206.307 62.3106 174.735 -888.808 PRESSAVG: 2265600 628.278 -194.532 75.8597 -194.532 407.061 117.567 89.0339 106.458 -1151.5 GPRESSAVG: 2265600 636.296 -199.059 72.5115 -188.196 409.109 128.928 100.694 107.026 -1143.27 ENERGY: 2265600 6351.4094 12191.7175 4998.6554 243.8485 -113886.4626 1443.1190 1.4869 0.0000 35266.4181 -53389.8077 308.9824 -88656.2258 -53202.0649 309.1278 -11934.0826 151.6909 454196.6497 -38.7221 -32.6227 SMD 2265700 -17.4562 -5.28538 -17.1509 0 0 -44.4937 PRESSURE: 2265700 -11760.9 -102.676 41.4531 -102.676 -11450.3 232.846 47.2371 233.191 -13159.2 GPRESSURE: 2265700 460.714 -78.2358 297.926 -76.8078 909.439 273.459 385.214 239.673 -993.366 PRESSAVG: 2265700 585.516 -8.04956 158.794 -8.04956 414.549 101.777 163.244 98.7507 -1105.35 GPRESSAVG: 2265700 584.962 -10.6829 161.016 -18.076 413.931 97.7107 164.034 91.1074 -1107.22 ENERGY: 2265700 6434.0420 12280.6588 4962.5707 254.4084 -113711.5316 1297.6060 1.8447 0.0000 35146.2873 -53334.1137 307.9299 -88480.4010 -53152.8127 308.8270 -12123.4641 125.5955 454837.6967 -35.0964 -36.1086 SMD 2265800 -17.4676 -5.02238 -17.5051 0 -0 78.2001 PRESSURE: 2265800 -11698.8 -68.5783 3.26859 -68.5783 -12319 265.483 3.32209 269.028 -14088.4 GPRESSURE: 2265800 283.658 9.3905 137.822 -122.066 143.995 266.479 28.6557 290.347 -1674.33 PRESSAVG: 2265800 585.366 -6.65616 192.779 -6.65616 493.553 103.358 198.547 101.482 -1054.49 GPRESSAVG: 2265800 576.546 -6.56309 190.783 -5.60595 500.691 102.604 186.953 116.624 -1053.93 ENERGY: 2265800 6397.6188 12371.7937 4985.2620 245.2195 -113203.5764 841.9439 1.3083 0.0000 35033.2599 -53327.1702 306.9396 -88360.4301 -53135.5159 309.0364 -12702.0602 -415.5598 456216.6350 8.1432 7.7692 SMD 2265900 -17.6621 -5.23874 -17.6264 0 -0 119.995 PRESSURE: 2265900 -11864.6 -239.469 169.503 -239.469 -11422.9 358.724 173.988 358.549 -14056.3 GPRESSURE: 2265900 520.79 -105.663 235.647 -29.5397 566.657 343.44 343.429 128.168 -1514.82 PRESSAVG: 2265900 628.784 63.3066 165.165 63.3066 551.289 148.3 165.721 148.984 -1116.73 GPRESSAVG: 2265900 632.506 59.4822 171.91 71.7445 539.717 148.503 164.156 142.187 -1113.25 ENERGY: 2265900 6420.7061 12240.6665 5010.3547 255.1922 -113571.0218 1121.0675 1.5136 0.0000 35163.6775 -53357.8437 308.0823 -88521.5212 -53174.5377 309.0325 -12447.9097 -142.4585 453772.6878 21.1130 19.6571 SMD 2266000 -17.8342 -5.60485 -17.398 0 -0 40.2915 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2266000 -11886.2 156.717 126.06 156.717 -11341.8 35.9908 136.498 38.7879 -13281.7 GPRESSURE: 2266000 310.785 210.725 104.476 266.149 716.89 26.2759 -77.4452 229.679 -1032.79 PRESSAVG: 2266000 680.541 -7.80706 190.776 -7.80706 543.682 121.689 210.646 115.974 -1220.55 GPRESSAVG: 2266000 683.897 -9.85828 178.255 1.56549 542.366 114.465 213.442 119.075 -1224.29 TIMING: 2266000 CPU: 23093.1, 0.0229435/step Wall: 23093.1, 0.0229435/step, 31.8213 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2266000 6345.6553 12364.5407 5053.0406 239.5735 -113470.5287 1092.9518 2.2728 0.0000 35055.3370 -53317.1569 307.1331 -88372.4940 -53129.7074 308.9871 -12169.9083 -1.7050 454651.9582 1.2257 0.6562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2266000 WRITING COORDINATES TO DCD FILE AT STEP 2266000 WRITING COORDINATES TO RESTART FILE AT STEP 2266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2266000 FINISHED WRITING RESTART VELOCITIES SMD 2266100 -17.7246 -5.52415 -17.5523 0 -0 93.5367 PRESSURE: 2266100 -11484.5 320.798 334.442 320.798 -11807.3 135.708 346.626 134.8 -13890.6 GPRESSURE: 2266100 446.17 113.493 73.3826 252.974 277.775 45.1338 86.7426 63.4765 -1455.76 PRESSAVG: 2266100 594.826 7.00592 179.824 7.00592 559.054 -9.05199 191.125 -10.0133 -1175.12 GPRESSAVG: 2266100 597.481 18.7153 180.437 -7.80849 566.577 0.284997 194.927 -7.58232 -1172.54 ENERGY: 2266100 6325.0479 12173.2508 5025.1754 228.7378 -113293.2131 1153.6975 2.4043 0.0000 35118.1859 -53266.7135 307.6837 -88384.8994 -53083.1225 308.4157 -12394.1018 -243.9370 454921.9057 -7.0792 -2.8280 SMD 2266200 -17.9815 -5.57223 -17.6364 0 -0 122.428 PRESSURE: 2266200 -11477.1 263.305 139.675 263.305 -10945.8 175.562 160.846 163.064 -12986.2 GPRESSURE: 2266200 794.248 138.545 153.596 91.9858 878.244 -42.2713 203.628 -141.349 -868.693 PRESSAVG: 2266200 671.148 169.607 173.872 169.607 737.94 15.7356 185.536 13.3865 -1315.24 GPRESSAVG: 2266200 669.318 165.55 180.844 161.258 738.104 7.36056 168.638 6.649 -1318.75 ENERGY: 2266200 6324.3720 12212.6005 5082.9471 243.4185 -113541.8596 1321.6140 1.1827 0.0000 35161.1068 -53194.6179 308.0597 -88355.7247 -53003.0156 308.7518 -11803.0214 267.9331 453558.6536 31.2843 29.5569 SMD 2266300 -17.3334 -5.46977 -16.9871 0 0 -103.502 PRESSURE: 2266300 -11994.5 60.7779 141.473 60.7779 -11165.7 -238.15 149.643 -248.574 -12978.7 GPRESSURE: 2266300 614.701 126.946 118.331 -31.3493 898.128 -293.57 200.636 -341.902 -955.378 PRESSAVG: 2266300 531.599 86.798 128.625 86.798 656.365 -23.1133 140.344 -31.8501 -1210.08 GPRESSAVG: 2266300 534.105 83.7867 135.293 89.8453 650.831 -13.6622 146.845 -24.2087 -1206.64 ENERGY: 2266300 6362.9711 12209.0365 5000.0185 259.9773 -113527.5632 1175.9049 1.2703 0.0000 35345.2218 -53173.1628 309.6729 -88518.3845 -52993.5580 309.4417 -12046.3164 185.8170 453641.6968 -7.3714 -7.2342 SMD 2266400 -17.2865 -5.55626 -16.8678 0 0 -145.271 PRESSURE: 2266400 -11937.5 215.053 557.069 215.053 -11644.8 -254.85 567.958 -255.793 -13092.8 GPRESSURE: 2266400 549.754 211.545 226.937 124.008 550.542 -220.772 380.316 -72.9271 -849.893 PRESSAVG: 2266400 613.611 50.7478 241.274 50.7478 649.62 -46.0245 252.351 -50.9886 -1107.45 GPRESSAVG: 2266400 611.325 52.5517 244.018 48.0358 656.982 -45.4298 241.482 -54.0054 -1119.16 ENERGY: 2266400 6352.5568 12102.6180 5000.4739 267.7348 -113277.4281 1235.9158 1.9295 0.0000 35219.3732 -53096.8262 308.5702 -88316.1993 -52913.0310 308.5102 -12225.0439 83.4676 455116.4745 51.9256 49.7159 SMD 2266500 -17.5586 -5.9194 -17.1778 0 0 -37.9414 PRESSURE: 2266500 -11332.7 282.591 293.266 282.591 -11647.2 -92.9583 298.346 -105.432 -13511.4 GPRESSURE: 2266500 710.44 148.423 110.261 19.8335 452.234 -130.413 235.724 5.56424 -1082.92 PRESSAVG: 2266500 478.117 132.308 191.184 132.308 610.552 -42.9066 200.321 -47.0739 -1144.66 GPRESSAVG: 2266500 473.638 130.523 185.384 134.829 610.034 -45.8563 213.929 -54.8751 -1142.88 ENERGY: 2266500 6488.6020 12285.9053 4992.4973 253.8986 -113676.7633 1279.0411 1.4792 0.0000 35301.7030 -53073.6368 309.2916 -88375.3398 -52889.3562 309.5394 -12163.7745 26.5850 454403.5867 -18.6641 -19.7377 SMD 2266600 -17.6734 -5.25263 -17.5653 0 -0 96.3179 PRESSURE: 2266600 -11893.1 43.3699 209.983 43.3699 -11664.9 116.74 213.895 104.47 -13700.3 GPRESSURE: 2266600 75.5151 84.3038 230.098 235.2 311.881 232.809 212.65 144.571 -1520.72 PRESSAVG: 2266600 610.166 111.745 199.07 111.745 593.438 209.624 204.549 196.455 -1133.66 GPRESSAVG: 2266600 606.674 111.585 192.863 119.93 585.791 209.474 192.42 200.156 -1129.9 ENERGY: 2266600 6424.4823 12205.5655 4985.9924 240.3363 -113332.1991 924.9524 2.6376 0.0000 35409.5300 -53138.7026 310.2363 -88548.2326 -52949.8043 309.1127 -12419.4175 -377.7759 454631.5804 23.3164 20.8544 SMD 2266700 -17.6186 -5.39708 -17.3616 0 -0 25.2228 PRESSURE: 2266700 -11707.1 -88.8306 235.542 -88.8306 -11803.1 -145.027 236.805 -155.932 -13347.3 GPRESSURE: 2266700 419.417 106.477 239.756 -81.9435 455.927 94.7022 98.0617 -33.2328 -1230.09 PRESSAVG: 2266700 643.203 102.567 155.464 102.567 538.114 72.1839 158.438 63.7087 -1154.48 GPRESSAVG: 2266700 649.963 102.062 170.904 106.966 548.845 77.7138 154.401 68.0555 -1155.8 ENERGY: 2266700 6379.7321 12348.8167 5052.1476 254.0624 -113387.7979 1000.1942 1.6092 0.0000 35240.0443 -53111.1913 308.7514 -88351.2356 -52916.3339 309.6830 -12285.8033 -118.2482 453718.8790 8.9449 14.3374 SMD 2266800 -17.4322 -5.38283 -17.1789 0 0 -38.6068 PRESSURE: 2266800 -11246.6 -5.0973 263.957 -5.0973 -11524 286.097 272.233 278.842 -13172 GPRESSURE: 2266800 799.106 -19.7731 232.474 34.5763 979.065 111.224 133.089 75.9729 -905.573 PRESSAVG: 2266800 585.138 100.27 96.1795 100.27 661.719 43.7343 98.787 30.5027 -1259.57 GPRESSAVG: 2266800 589.704 96.4038 76.1143 92.259 663.785 33.9411 118.117 20.9103 -1258.49 ENERGY: 2266800 6348.0045 12253.0714 5031.9980 244.4297 -113270.5273 927.8265 2.6879 0.0000 35349.6607 -53112.8485 309.7117 -88462.5092 -52922.3308 309.6062 -11980.8542 290.8662 453659.9304 -4.2391 -1.6667 SMD 2266900 -17.5691 -5.48641 -17.3069 0 -0 5.53276 PRESSURE: 2266900 -11609.1 -142.472 246.634 -142.472 -11821.1 245.055 255.7 248.826 -13153 GPRESSURE: 2266900 531.214 -4.69415 93.0248 -133.012 406.474 212.991 162.403 1.81266 -1043.15 PRESSAVG: 2266900 616.608 7.60367 97.4695 7.60367 602.097 134.135 106.053 132.078 -1277.59 GPRESSAVG: 2266900 605.636 11.7223 102.163 10.4641 597.22 131.722 97.228 137.483 -1269.45 ENERGY: 2266900 6405.2331 12271.6664 5048.6835 265.1861 -113228.2594 1085.7414 1.4190 0.0000 35047.1626 -53103.1673 307.0614 -88150.3299 -52919.6854 308.9262 -12194.3815 -35.1527 454671.0243 -19.6274 -22.1974 SMD 2267000 -17.9797 -5.84863 -16.7505 0 0 -188.124 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2267000 -12090.3 -91.735 137.309 -91.735 -11474.4 281.694 143.574 275.763 -13064.4 GPRESSURE: 2267000 435.219 -13.7448 130.382 74.069 868.141 430.56 162.55 291.002 -856.358 PRESSAVG: 2267000 458.209 35.8209 185.214 35.8209 618.098 -48.6916 192.052 -45.8763 -1112.1 GPRESSAVG: 2267000 467.017 37.2299 198.277 25.4854 618.512 -39.8127 193.232 -40.4616 -1119.41 TIMING: 2267000 CPU: 23115.9, 0.0228391/step Wall: 23115.9, 0.0228391/step, 31.6702 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2267000 6333.0530 12231.3866 5050.8131 257.3101 -113274.7472 1145.5046 0.7317 0.0000 35048.3102 -53207.6379 307.0715 -88255.9481 -53020.9472 309.0239 -12209.7067 149.0010 454625.5211 -11.9296 -11.2937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2267000 WRITING COORDINATES TO DCD FILE AT STEP 2267000 WRITING COORDINATES TO RESTART FILE AT STEP 2267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2267000 FINISHED WRITING RESTART VELOCITIES SMD 2267100 -17.861 -5.52322 -16.209 0 0 -376.581 PRESSURE: 2267100 -11999.7 169.302 -29.4414 169.302 -11766.4 -30.1237 -11.852 -34.4467 -13469.8 GPRESSURE: 2267100 795.288 44.2015 15.8349 48.3983 482.404 -53.7517 -14.3165 12.9364 -1196.56 PRESSAVG: 2267100 555.914 51.3602 215.787 51.3602 662.633 47.2283 228.846 42.028 -1172.59 GPRESSAVG: 2267100 557.242 48.7058 209.5 59.4644 659.434 48.6123 227.439 42.7254 -1169.68 ENERGY: 2267100 6322.4717 12226.9983 5014.3239 266.7447 -113317.8604 1104.3515 0.5358 0.0000 35199.3648 -53183.0696 308.3949 -88382.4344 -52995.6381 308.7148 -12411.9626 27.0431 455042.7099 15.3200 15.6649 SMD 2267200 -17.5258 -5.02882 -16.821 0 0 -164.322 PRESSURE: 2267200 -11796 -6.8966 100.325 -6.8966 -11719.9 218.837 114.463 216.044 -13345.5 GPRESSURE: 2267200 489.479 79.8678 25.7867 -32.4496 393.756 33.0235 87.596 -77.2798 -1308 PRESSAVG: 2267200 562.105 -55.8384 177.743 -55.8384 541.199 48.0862 193.642 44.1852 -1176.61 GPRESSAVG: 2267200 550.584 -53.9936 178.309 -50.6258 536.377 42.9268 201.149 31.6859 -1181.94 ENERGY: 2267200 6261.5024 12309.2185 5046.3051 243.6408 -113305.2635 1132.6217 0.8841 0.0000 35157.7380 -53153.3528 308.0302 -88311.0908 -52964.6591 308.7039 -12287.1257 -141.5875 456173.6329 -24.4367 -31.6601 LDB: ============= START OF LOAD BALANCING ============== 23128.1 LDB: ============== END OF LOAD BALANCING =============== 23128.1 SMD 2267300 -17.8944 -5.28659 -17.3048 0 -0 3.39594 PRESSURE: 2267300 -11331.2 -152.335 467.702 -152.335 -11544.6 -185.495 501.014 -195.381 -12857.1 GPRESSURE: 2267300 1095.75 -59.5312 319.539 -204.121 796.338 -53.5232 432.671 -32.5478 -578.311 PRESSAVG: 2267300 566.954 -37.0953 121.789 -37.0953 534.297 80.9837 145.172 76.4499 -1097.29 GPRESSAVG: 2267300 566.095 -38.6405 120.029 -38.7024 539.615 82.8474 151.831 83.7664 -1094.09 ENERGY: 2267300 6409.6610 12218.9200 5021.5787 249.8953 -113359.0727 1274.6775 2.0564 0.0000 35083.1113 -53099.1725 307.3764 -88182.2838 -52917.1257 308.2913 -11910.9536 437.9257 454630.3910 1.3212 3.8721 LDB: ============= START OF LOAD BALANCING ============== 23130.4 LDB: TIME 23130.4 LOAD: AVG 1.50833 MAX 1.5443 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22386 LDB: TIME 23130.4 LOAD: AVG 1.50833 MAX 1.5443 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22386 LDB: ============== END OF LOAD BALANCING =============== 23130.4 SMD 2267400 -17.9535 -5.5144 -17.1428 0 0 -53.2164 PRESSURE: 2267400 -11840 -290.477 108.299 -290.477 -11765.3 -146.637 132.773 -164.185 -13504.8 GPRESSURE: 2267400 441.706 -508.325 -90.4962 -227.064 305.189 69.1832 23.4606 56.9828 -1350.57 PRESSAVG: 2267400 585.441 -101.715 160.443 -101.715 619.567 43.6138 182.845 33.4777 -1159.75 GPRESSAVG: 2267400 596.414 -104.436 163.705 -113.93 619.368 44.6348 172.58 35.03 -1164.52 ENERGY: 2267400 6387.0372 12276.3550 5053.8389 236.8032 -113622.2346 1322.4059 2.2667 0.0000 35253.0541 -53090.4737 308.8653 -88343.5278 -52901.1602 308.8851 -12370.0279 -201.2246 456228.3927 15.0849 17.0877 SMD 2267500 -17.5819 -5.37873 -16.8818 0 0 -144.242 PRESSURE: 2267500 -11480.2 -380.464 208.019 -380.464 -11963.1 -150.989 221.562 -152.405 -13147.8 GPRESSURE: 2267500 726.161 -180.911 337.205 -275.383 337.305 87.8155 215.462 58.6718 -1093.78 PRESSAVG: 2267500 568.107 -89.3247 65.1501 -89.3247 560.433 40.9724 82.3293 36.4117 -1141.64 GPRESSAVG: 2267500 560.235 -73.8795 63.2342 -81.8774 561.617 39.5803 88.1386 38.2374 -1140.94 ENERGY: 2267500 6364.8107 12216.4696 4969.0633 238.1776 -113453.5190 1223.0898 1.0118 0.0000 35233.5138 -53207.3824 308.6941 -88440.8961 -53021.9896 309.2872 -12197.0441 -10.1063 456810.2947 -4.3653 -6.3622 SMD 2267600 -17.632 -5.22358 -16.9203 0 0 -131.218 PRESSURE: 2267600 -11437.2 -189.199 73.1011 -189.199 -11544.9 141.403 88.5575 134.245 -13380.4 GPRESSURE: 2267600 891.802 25.1716 244.145 -33.0224 837.26 44.6127 112.703 -124.926 -1231.97 PRESSAVG: 2267600 580.923 -96.8358 91.4432 -96.8358 624.33 36.7693 106.321 30.7306 -1222.18 GPRESSAVG: 2267600 577.824 -113.639 90.5846 -88.7688 632.177 33.5003 90.9434 28.0649 -1214.53 ENERGY: 2267600 6410.4419 12303.4689 5021.0658 236.9986 -113532.8393 1262.6563 1.2626 0.0000 35170.9507 -53125.9943 308.1460 -88296.9450 -52945.7212 309.2633 -12120.8397 165.6984 456082.5661 -5.6435 -1.5098 SMD 2267700 -17.904 -5.45283 -17.6707 0 -0 129.112 PRESSURE: 2267700 -11118.2 -337.11 161.211 -337.11 -11526.5 97.4663 184.096 82.7751 -13070.9 GPRESSURE: 2267700 994.32 -314.911 -96.7628 -219.594 1055.79 68.1045 131.242 135.174 -815.975 PRESSAVG: 2267700 663.634 -29.3911 135.872 -29.3911 628.977 118.467 154.59 112.088 -1319.98 GPRESSAVG: 2267700 670.386 -33.1588 129.659 -31.1659 620.134 122.814 155.764 106.708 -1320.23 ENERGY: 2267700 6237.9776 12263.3979 5031.4618 267.5423 -113748.1332 1535.0387 1.8866 0.0000 35349.8315 -53060.9968 309.7132 -88410.8284 -52875.4065 309.6839 -11905.2230 411.3800 455167.3816 -9.1216 -9.9020 SMD 2267800 -18.0314 -5.72594 -17.5677 0 -0 92.9875 PRESSURE: 2267800 -11027.1 418.82 43.7651 418.82 -11698.8 133.747 74.5025 113.836 -13157.7 GPRESSURE: 2267800 1035.09 126.182 -86.4761 170.536 710.523 62.6761 -43.3801 85.3755 -886.336 PRESSAVG: 2267800 686.513 -87.84 60.2796 -87.84 571.764 137.167 83.519 122.51 -1247.11 GPRESSAVG: 2267800 679.755 -77.4549 56.5268 -89.708 578.544 140.823 96.3176 127.923 -1251.03 ENERGY: 2267800 6339.4032 12392.9274 5017.8187 253.6146 -113357.1960 1171.5387 3.3128 0.0000 35043.4219 -53135.1588 307.0287 -88178.5807 -52951.5056 309.0560 -11961.2038 286.4250 454904.6405 3.7210 2.4219 SMD 2267900 -17.9195 -6.03658 -17.2982 0 0 -0.983599 PRESSURE: 2267900 -11799 -260.882 -232.785 -260.882 -12370.6 25.5093 -210.896 6.91057 -13741 GPRESSURE: 2267900 296.389 -180.709 -179.501 -193.466 156.799 -60.5365 -119.913 -37.0393 -1592.08 PRESSAVG: 2267900 778.989 -70.212 77.5621 -70.212 577.21 131.729 99.262 115.371 -1345.6 GPRESSAVG: 2267900 776.275 -75.0933 93.0643 -71.5967 577.655 128.032 88.4961 117.134 -1342.94 ENERGY: 2267900 6471.0239 12088.6332 4970.0661 245.6111 -113066.4248 1030.3250 3.4443 0.0000 35088.6131 -53168.7080 307.4246 -88257.3211 -52985.0873 308.8990 -12636.8643 -379.6321 455464.7592 3.5343 3.6619 SMD 2268000 -17.3948 -5.71836 -17.1228 0 0 -62.2607 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2268000 -11464.2 -419.501 387.101 -419.501 -11575.9 -85.9901 403.624 -105.594 -13479.4 GPRESSURE: 2268000 355.154 -185.225 390.974 -175.918 557.403 -100.781 396.549 -200.928 -1201.49 PRESSAVG: 2268000 641.315 -178.437 23.5484 -178.437 616.823 34.7031 44.2823 14.9369 -1261.95 GPRESSAVG: 2268000 643.534 -167.546 19.7892 -187.521 611.426 41.7232 56.766 15.6384 -1261.8 TIMING: 2268000 CPU: 23138.9, 0.0229432/step Wall: 23138.9, 0.0229432/step, 31.8082 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2268000 6414.8555 12287.0704 5065.5286 246.3436 -113453.6789 1236.4462 2.9566 0.0000 35017.8715 -53182.6065 306.8048 -88200.4780 -53002.6789 308.6791 -12173.1594 -96.3096 456101.5032 -1.2714 -2.2799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2268000 WRITING COORDINATES TO DCD FILE AT STEP 2268000 WRITING COORDINATES TO RESTART FILE AT STEP 2268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2268000 FINISHED WRITING RESTART VELOCITIES SMD 2268100 -17.231 -5.45133 -17.1451 0 0 -54.8626 PRESSURE: 2268100 -11226.3 135.07 40.4331 135.07 -11381.8 337.918 55.4689 319.217 -12823.6 GPRESSURE: 2268100 805.559 219.53 15.3213 69.5492 863.664 185.684 -110.696 -12.174 -664.995 PRESSAVG: 2268100 608.152 -151.676 152.031 -151.676 680.339 107.452 167.532 86.6362 -1305 GPRESSAVG: 2268100 614.115 -157.213 140.679 -142.414 675.273 95.3265 159.072 94.9822 -1305.29 ENERGY: 2268100 6389.4173 12140.2363 5006.0719 244.1692 -113166.0059 1086.6752 2.9384 0.0000 35110.5373 -53185.9602 307.6167 -88296.4975 -53004.8739 308.9537 -11810.5764 334.7429 457343.7100 -5.5039 -5.3020 SMD 2268200 -17.4219 -5.2549 -17.0983 0 0 -71.4596 PRESSURE: 2268200 -11845.9 -191.487 187.016 -191.487 -11228.9 287.566 205.109 268.646 -13422.8 GPRESSURE: 2268200 465.737 -100.186 172.046 -109.343 971.038 246.629 275.96 133.839 -1191.48 PRESSAVG: 2268200 526.733 -139.755 99.1131 -139.755 680.025 152.617 115.632 132.233 -1170.61 GPRESSAVG: 2268200 529.335 -138.875 106.367 -135.685 686.634 153.928 126.447 122.286 -1175.81 ENERGY: 2268200 6418.3194 12119.0448 5006.5319 233.2079 -113363.5295 1420.5292 3.4524 0.0000 35027.1241 -53135.3199 306.8859 -88162.4440 -52955.2505 309.0023 -12165.8608 81.7652 457245.1953 12.0476 13.3875 SMD 2268300 -17.8837 -5.52342 -17.1974 0 0 -37.396 PRESSURE: 2268300 -11697.7 -289.024 133.023 -289.024 -11660 123.616 168.102 98.4094 -13843.4 GPRESSURE: 2268300 247.438 -420.92 151.511 -205.54 389.973 120.887 203.64 178.784 -1520.1 PRESSAVG: 2268300 519.252 -187.641 45.603 -187.641 761.225 76.43 64.5657 56.7684 -1285.74 GPRESSAVG: 2268300 516.54 -189.986 42.2678 -191.762 756.318 79.9163 48.2472 61.3592 -1282.56 ENERGY: 2268300 6345.8765 12248.7823 5043.1392 240.2587 -113236.6360 998.5353 3.6555 0.0000 35263.6685 -53092.7200 308.9583 -88356.3885 -52905.6806 309.4183 -12400.3650 -294.2285 455990.7203 -1.7544 -3.2350 SMD 2268400 -17.738 -5.60629 -17.2554 0 0 -17.568 PRESSURE: 2268400 -11116.3 -505.477 271.818 -505.477 -11148.9 161.013 283.544 149.093 -12853.7 GPRESSURE: 2268400 1049.89 -230.02 105.048 -270.325 975.681 114.451 229.887 85.8797 -761.797 PRESSAVG: 2268400 595.52 -120.869 152.737 -120.869 670.256 63.2226 171.948 48.519 -1233.7 GPRESSAVG: 2268400 596.954 -125.858 152.088 -109.926 669.845 59.179 175.553 47.6836 -1233.6 ENERGY: 2268400 6311.4694 12278.3854 5105.5506 242.7605 -113413.0130 1218.3341 1.9741 0.0000 35199.7749 -53054.7641 308.3985 -88254.5389 -52871.2180 308.6199 -11706.3091 421.2570 455430.7900 10.6922 11.0661 SMD 2268500 -17.9471 -5.76849 -17.2916 0 0 -5.36461 PRESSURE: 2268500 -11694.8 164.913 255.909 164.913 -11404.8 106.893 288.873 100.523 -13284.7 GPRESSURE: 2268500 645.546 212.237 113.828 239.249 732.316 23.4256 134.132 -156.176 -1223.86 PRESSAVG: 2268500 575.003 -24.986 129.81 -24.986 692.019 40.7106 147.749 32.9076 -1256.89 GPRESSAVG: 2268500 574.325 -5.80707 128.822 -44.2708 690.483 47.8081 156.265 20.0425 -1255.11 ENERGY: 2268500 6326.2328 12230.5170 4979.0407 248.1406 -113319.0413 1257.1171 2.8870 0.0000 35070.2119 -53204.8942 307.2634 -88275.1061 -53022.9778 308.2557 -12128.0867 51.3336 456233.9395 3.3787 3.2324 SMD 2268600 -18.0867 -6.39332 -16.9454 0 0 -125.955 PRESSURE: 2268600 -11753.8 126.093 322.786 126.093 -10939.1 110.762 343.193 104.463 -13590 GPRESSURE: 2268600 660.887 21.3316 107.692 164.006 1085.95 -50.5926 284.096 66.9585 -1401.16 PRESSAVG: 2268600 646.336 -60.0189 -4.05334 -60.0189 575.211 66.7948 20.491 64.3293 -1240.54 GPRESSAVG: 2268600 651.313 -69.4929 -4.8237 -46.1767 577.112 57.5469 19.3584 72.8084 -1250.39 ENERGY: 2268600 6317.0959 12260.7640 5024.3070 248.0430 -113644.0301 1460.9651 3.8087 0.0000 35175.1129 -53153.9336 308.1825 -88329.0465 -52969.0290 309.0864 -12094.3159 115.2255 455150.7382 -6.3293 -7.3212 SMD 2268700 -17.7749 -6.79303 -17.0712 0 0 -82.6138 PRESSURE: 2268700 -11637.9 -269.196 -205.008 -269.196 -11721.7 196.483 -183.358 193.442 -13171.3 GPRESSURE: 2268700 521.468 -51.4979 -89.3799 -45.6864 556.91 185.491 -183.412 191.313 -1193.62 PRESSAVG: 2268700 647.66 111.543 11.8241 111.543 621.012 87.8561 32.4856 81.9278 -1208.73 GPRESSAVG: 2268700 642.92 114.367 12.9869 105.804 632.165 92.8659 22.9671 95.8973 -1205.62 ENERGY: 2268700 6331.4417 12301.1794 5003.4224 256.3635 -113287.2084 963.8592 2.7020 0.0000 35351.3396 -53076.9007 309.7265 -88428.2402 -52888.1634 309.1214 -12176.9675 -38.4145 456025.1621 19.9817 23.1535 SMD 2268800 -17.6364 -6.535 -17.3117 0 -0 0.595867 PRESSURE: 2268800 -11788.2 -6.62158 68.8397 -6.62158 -11372.3 7.82017 88.1271 5.82323 -13181 GPRESSURE: 2268800 565.236 35.7974 136.482 -47.3931 498.732 2.06133 -10.91 15.6534 -1334.16 PRESSAVG: 2268800 602.702 -71.5559 19.162 -71.5559 550.321 74.9958 40.3991 70.5414 -1194.85 GPRESSAVG: 2268800 606.245 -72.2629 25.6804 -67.3004 540.791 79.0076 45.4056 60.7112 -1188.02 ENERGY: 2268800 6356.3700 12342.7011 4943.5443 244.5405 -113492.2494 1200.1576 2.9910 0.0000 35355.1249 -53046.8201 309.7596 -88401.9450 -52860.4722 309.5648 -12113.8360 -90.0624 454871.5100 -13.9415 -13.6623 SMD 2268900 -18.0815 -6.11801 -17.1446 0 0 -57.8202 PRESSURE: 2268900 -11272.3 79.0451 -55.669 79.0451 -11389.4 -175.285 -33.0666 -185.467 -13352.2 GPRESSURE: 2268900 1042.12 129.754 51.7413 87.8475 1035.28 -20.791 102.298 -71.2226 -1214.28 PRESSAVG: 2268900 721.768 -41.837 16.5755 -41.837 650.591 -40.1809 36.3218 -46.8863 -1348.53 GPRESSAVG: 2268900 715.131 -53.3083 12.2455 -38.0642 656.785 -40.2961 44.2798 -39.0465 -1346.1 ENERGY: 2268900 6360.5132 12286.7147 4995.1620 253.4763 -113660.6828 1328.8689 2.2156 0.0000 35398.0081 -53035.7240 310.1353 -88433.7321 -52850.3140 310.0117 -12004.6535 287.7027 454706.6136 7.9425 8.6056 SMD 2269000 -17.945 -6.15849 -17.0729 0 0 -83.0519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2269000 -11279.8 -134.831 -55.24 -134.831 -11820.1 4.29313 -38.4657 7.95266 -13550.3 GPRESSURE: 2269000 884.839 153.628 82.1007 67.1364 997.496 75.5789 -39.4765 24.6043 -1100.33 PRESSAVG: 2269000 682.353 8.29007 60.2485 8.29007 541.954 48.8767 84.771 45.663 -1234.36 GPRESSAVG: 2269000 684.51 16.435 62.9702 1.01941 547.063 47.216 84.8473 42.8739 -1240.1 TIMING: 2269000 CPU: 23161.8, 0.0229594/step Wall: 23161.8, 0.0229594/step, 31.8242 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2269000 6415.7895 12269.4631 5053.4577 248.3988 -113660.4509 1383.0815 1.6993 0.0000 35233.2042 -53055.3569 308.6914 -88288.5610 -52867.6131 309.2517 -12216.7315 260.6693 454877.9263 -3.3514 -2.8426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2269000 WRITING COORDINATES TO DCD FILE AT STEP 2269000 WRITING COORDINATES TO RESTART FILE AT STEP 2269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2269000 FINISHED WRITING RESTART VELOCITIES SMD 2269100 -17.7953 -5.91263 -17.0313 0 0 -97.869 PRESSURE: 2269100 -10989.2 -292.841 108.577 -292.841 -11423.6 236.074 131.214 238.809 -13225.8 GPRESSURE: 2269100 1231.98 -57.2353 36.165 -372.566 1089.54 281.408 310.245 171.45 -1007.29 PRESSAVG: 2269100 746.993 66.8243 97.4273 66.8243 455.669 102.571 116.456 109.276 -1295.29 GPRESSAVG: 2269100 748.031 74.8699 95.82 63.0469 454.604 97.4962 111.331 108.628 -1282.37 ENERGY: 2269100 6299.0163 12246.6605 5026.8495 258.6137 -113565.5462 1233.9535 2.4229 0.0000 35406.9800 -53091.0500 310.2139 -88498.0300 -52907.9239 309.6625 -11879.5239 438.0773 454042.0998 -30.8755 -26.5771 SMD 2269200 -17.8828 -5.83427 -17.0647 0 0 -86.6176 PRESSURE: 2269200 -12091.2 -73.0789 59.1079 -73.0789 -12817.5 -93.5175 79.8639 -91.6531 -14131.5 GPRESSURE: 2269200 522.897 -40.3343 53.3742 -269.798 -204.986 71.8367 44.4737 18.5271 -1856.03 PRESSAVG: 2269200 764.1 -90.307 41.2837 -90.307 513.047 60.8605 61.8349 66.914 -1161.81 GPRESSAVG: 2269200 757.495 -97.2941 42.4744 -84.9408 501.087 61.4346 57.29 60.1595 -1164.54 ENERGY: 2269200 6487.7700 12215.7151 5025.5224 275.4524 -113309.8843 942.1506 2.9441 0.0000 35157.8335 -53202.4962 308.0311 -88360.3297 -53010.8364 309.4787 -13013.4299 -512.7071 455633.3433 38.4456 31.3462 SMD 2269300 -17.7408 -5.92201 -16.9503 0 0 -126.685 PRESSURE: 2269300 -12051.8 -47.7828 -67.6145 -47.7828 -12460.3 27.5599 -43.1381 20.2929 -13848.6 GPRESSURE: 2269300 395.73 28.8592 -89.8163 -168.823 268.016 -55.3916 -133.246 98.8037 -1653 PRESSAVG: 2269300 629.467 -10.1964 189.431 -10.1964 506.708 -50.0264 211.563 -56.7081 -1169.9 GPRESSAVG: 2269300 634.546 -16.5209 183.099 -13.2071 502.975 -37.2606 223.539 -48.927 -1185.23 ENERGY: 2269300 6445.0301 12201.3527 5031.8316 246.5591 -113196.2674 982.5630 2.8324 0.0000 35074.0198 -53212.0787 307.2967 -88286.0986 -53032.4538 308.0134 -12786.8942 -329.7519 455747.1474 -11.2407 -15.9044 SMD 2269400 -17.4449 -5.79505 -17.1414 0 0 -60.6718 PRESSURE: 2269400 -10982.6 -179.179 -18.6028 -179.179 -11223.3 247.734 1.05055 229.293 -12648 GPRESSURE: 2269400 1241.08 -171.616 15.5528 -212.767 789.48 82.9493 -82.1358 25.3268 -571.612 PRESSAVG: 2269400 507.301 -86.2388 136.069 -86.2388 599.049 29.64 159.691 16.7119 -1099.99 GPRESSAVG: 2269400 507.864 -74.6247 141.316 -81.1862 591.052 6.31586 150.272 20.0591 -1100.81 ENERGY: 2269400 6296.8812 12233.9757 5040.1864 261.1956 -113832.0270 1575.9703 3.4571 0.0000 35233.6282 -53186.7324 308.6951 -88420.3606 -53006.1158 309.3785 -11617.9548 486.3149 453693.3691 2.1202 -0.6312 SMD 2269500 -17.3424 -5.29845 -17.2862 0 0 -10.6971 PRESSURE: 2269500 -12021.2 -229.144 83.4449 -229.144 -11289.1 6.53171 98.2403 -14.3503 -13600.4 GPRESSURE: 2269500 40.5897 -166.481 185.74 7.09647 394.957 -20.789 282.103 -157.967 -1454.79 PRESSAVG: 2269500 573.863 -119.343 53.4473 -119.343 698.418 -116.096 69.5427 -133.763 -1230.43 GPRESSAVG: 2269500 577.423 -120.86 51.4804 -124.608 708.333 -108.207 70.8006 -140.819 -1225.1 ENERGY: 2269500 6303.2701 12230.5852 4959.8344 260.9937 -113116.2305 934.1781 3.4833 0.0000 35240.5230 -53183.3628 308.7555 -88423.8858 -52993.6221 308.8239 -12303.5819 -339.7474 455588.5177 13.9490 20.2168 SMD 2269600 -17.6869 -5.31094 -17.4362 0 -0 41.0544 PRESSURE: 2269600 -11480.6 -25.2999 165.475 -25.2999 -11100.8 103.509 181.398 93.4371 -13066.8 GPRESSURE: 2269600 926.557 23.0479 236.484 44.3006 994.83 147.295 261.314 176.867 -691.833 PRESSAVG: 2269600 596.54 -10.3354 108.008 -10.3354 618.463 3.37807 123.799 -12.9534 -1297.15 GPRESSAVG: 2269600 597.569 -16.5776 110.788 -11.2802 627.217 15.9347 121.332 -9.89578 -1290.76 ENERGY: 2269600 6382.6093 12187.7014 5031.3389 271.7564 -113511.3645 1285.9827 2.4304 0.0000 35172.0036 -53177.5418 308.1552 -88349.5454 -52998.2914 309.0143 -11882.7370 409.8512 455010.3467 -27.3827 -21.9909 SMD 2269700 -17.7677 -5.35812 -17.5633 0 -0 84.8728 PRESSURE: 2269700 -11853.5 48.9784 -36.4829 48.9784 -11575.6 -64.5601 -4.92484 -72.1997 -13727 GPRESSURE: 2269700 288.974 143.722 -131.891 55.4797 754.749 122.303 -120.721 -5.4245 -1430.61 PRESSAVG: 2269700 573.976 -43.4892 91.956 -43.4892 599.672 -21.5781 113.844 -30.8629 -1157.57 GPRESSAVG: 2269700 569.53 -49.9373 86.3619 -39.0578 596.478 -21.5174 106.867 -39.0426 -1162.3 ENERGY: 2269700 6388.2598 12295.6474 5005.7930 234.1471 -113361.0849 1225.8212 3.8389 0.0000 35026.6297 -53180.9479 306.8815 -88207.5775 -53001.7751 308.5541 -12385.3824 -128.9611 455272.8111 5.3583 1.2373 SMD 2269800 -17.542 -5.27997 -17.1021 0 0 -75.704 PRESSURE: 2269800 -11373.2 -54.4645 30.7721 -54.4645 -11743.6 -221.797 44.463 -222.715 -13113.9 GPRESSURE: 2269800 473.49 -50.2517 -8.25407 -72.6687 689.048 -233.509 176.605 -267.286 -961.462 PRESSAVG: 2269800 662.834 -35.1124 118.637 -35.1124 616.305 21.7692 142.275 15.3005 -1271.11 GPRESSAVG: 2269800 658.379 -33.2094 131.777 -40.486 621.793 22.216 149.875 14.007 -1271.28 ENERGY: 2269800 6307.9305 12221.5481 5007.8449 249.9173 -113246.6632 1049.9178 4.5735 0.0000 35208.5892 -53196.3419 308.4758 -88404.9311 -53005.8415 308.2897 -12076.8951 67.0252 455410.1690 2.6759 2.9637 SMD 2269900 -17.1368 -5.20485 -16.8167 0 0 -175.182 PRESSURE: 2269900 -11517.2 215.689 -100.575 215.689 -11969.2 48.3297 -85.1908 49.3806 -13764.4 GPRESSURE: 2269900 493.325 69.1109 137.732 111.87 590.467 167.854 10.0813 107.192 -1604.76 PRESSAVG: 2269900 600.348 -59.1026 -23.8023 -59.1026 587.178 -31.1055 -11.3088 -29.4673 -1199.23 GPRESSAVG: 2269900 597.054 -54.6919 -27.3541 -49.9489 587.555 -35.704 -10.4185 -14.1477 -1198.57 ENERGY: 2269900 6399.2185 12258.7762 4978.9011 248.3976 -113357.8198 1095.2149 3.2462 0.0000 35160.4561 -53213.6092 308.0540 -88374.0653 -53024.2632 308.7019 -12416.9165 -173.6555 454737.8251 -3.9016 -4.6526 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2270000 -17.2817 -5.55792 -17.0896 0 0 -80.7239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2270000 -11885.5 -47.1009 -383.688 -47.1009 -11960.4 72.126 -363.145 77.1238 -13635.4 GPRESSURE: 2270000 508.348 34.7552 -327.213 -109.345 913.095 170.111 -207.119 114.637 -1496.48 PRESSAVG: 2270000 534.625 -4.34697 80.3256 -4.34697 829.178 108.874 99.551 114.127 -1339.89 GPRESSAVG: 2270000 540.169 2.29469 71.6618 -12.8059 817.657 101.275 87.393 103.655 -1343.95 TIMING: 2270000 CPU: 23184.8, 0.0229519/step Wall: 23184.8, 0.0229519/step, 31.8075 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270000 6458.9008 12226.0056 5020.4763 261.6495 -113525.5751 1210.9247 2.4138 0.0000 35006.7892 -53338.4151 306.7077 -88345.2043 -53160.0666 308.2937 -12493.7757 -25.0120 454696.1785 7.9724 4.6247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2270000 WRITING COORDINATES TO DCD FILE AT STEP 2270000 WRITING COORDINATES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART VELOCITIES SMD 2270100 -17.5111 -5.04033 -17.3319 0 -0 3.07779 PRESSURE: 2270100 -11257.2 -2.67772 32.6027 -2.67772 -11610.2 298.98 60.2865 289.825 -13030.5 GPRESSURE: 2270100 998.183 109.626 178.411 156.508 968.916 173.636 261.447 240.339 -808.965 PRESSAVG: 2270100 597.031 -79.1831 -49.5252 -79.1831 581.759 119.978 -27.8612 116.837 -1151.25 GPRESSAVG: 2270100 595.023 -75.6326 -51.4086 -68.3078 581.427 120.161 -18.5735 126.092 -1150.84 ENERGY: 2270100 6364.0953 12163.5264 4999.4378 236.0461 -113631.6252 1342.5499 3.8804 0.0000 35275.8679 -53246.2214 309.0652 -88522.0893 -53060.9597 308.1841 -11965.9855 386.0448 453434.3265 9.1785 8.5362 SMD 2270200 -17.305 -5.17205 -17.2746 0 0 -17.1583 PRESSURE: 2270200 -11230.1 -200.395 243.501 -200.395 -11081.6 -283.692 266.259 -282.039 -13459.4 GPRESSURE: 2270200 431.492 -251.809 168.232 -160.914 883.831 -188.61 253.357 -72.5029 -1027.13 PRESSAVG: 2270200 659.339 -70.0725 80.4283 -70.0725 714.86 36.0296 107.862 28.9171 -1349.09 GPRESSAVG: 2270200 652.937 -72.5575 84.4329 -68.0066 720.047 44.3183 101.687 20.928 -1341.52 ENERGY: 2270200 6379.3390 12277.0419 5000.8941 236.2611 -113529.9272 1233.6134 3.9175 0.0000 35159.1000 -53239.7603 308.0422 -88398.8602 -53064.7034 309.1717 -11923.6911 96.0640 454973.9224 8.3687 10.4866 SMD 2270300 -17.2224 -5.62672 -17.2474 0 0 -26.9609 PRESSURE: 2270300 -11717.9 -75.7928 102.215 -75.7928 -11366.4 -298.638 117.85 -296.96 -13305.6 GPRESSURE: 2270300 550.954 -37.2327 -7.15549 42.5464 725.8 -150.046 27.1645 -5.55498 -1082.98 PRESSAVG: 2270300 761.569 -70.9782 34.9947 -70.9782 540.993 59.2571 52.796 59.7642 -1339.72 GPRESSAVG: 2270300 766.954 -72.1659 31.1057 -85.932 538.064 57.6861 58.3673 50.9865 -1336.76 ENERGY: 2270300 6416.3078 12234.5628 4979.4316 245.3202 -113703.7713 1370.4015 3.0359 0.0000 35181.7625 -53272.9490 308.2407 -88454.7115 -53091.2632 308.9735 -12129.9277 64.5912 454341.0778 -12.3845 -10.5803 SMD 2270400 -17.3931 -6.10928 -17.0986 0 0 -79.0111 PRESSURE: 2270400 -11891.5 -307.051 152.346 -307.051 -11733 -10.707 167.484 -9.07729 -13643.1 GPRESSURE: 2270400 416.189 -106.621 -109.702 -229.08 345.443 12.2534 92.8942 -212.686 -1270.56 PRESSAVG: 2270400 619.768 -89.8397 15.0988 -89.8397 617.813 -47.5933 27.7354 -50.0503 -1207.47 GPRESSAVG: 2270400 625.034 -87.6908 11.6197 -93.2359 618.789 -49.7662 30.4896 -37.3616 -1215.63 ENERGY: 2270400 6405.9318 12251.1360 4945.7437 259.3556 -113638.2450 1129.5770 2.0896 0.0000 35418.9897 -53225.4217 310.3192 -88644.4114 -53042.6719 309.9161 -12422.5364 -169.6423 454349.0790 10.0384 9.3989 SMD 2270500 -17.1551 -6.36857 -16.9928 0 0 -116.114 PRESSURE: 2270500 -11353.9 2.58993 179.431 2.58993 -11026.9 117.422 200.916 115.882 -13779.4 GPRESSURE: 2270500 697.16 -1.82438 77.0713 4.77543 932.142 -110.169 311.847 -59.5856 -1421.76 PRESSAVG: 2270500 676.572 8.80639 -0.436091 8.80639 582.099 -15.3796 19.7243 -15.5876 -1285.01 GPRESSAVG: 2270500 673.786 11.8671 10.5416 16.8396 583.428 -10.1487 19.8263 -35.2947 -1287.95 ENERGY: 2270500 6351.9957 12282.7741 4967.3268 250.3645 -113369.3100 1155.3519 2.6602 0.0000 35102.9590 -53255.8779 307.5503 -88358.8368 -53078.8213 309.7039 -12053.4386 69.1804 455212.8717 -8.7812 -10.2437 SMD 2270600 -17.1529 -6.28713 -17.2979 0 0 -10.4653 PRESSURE: 2270600 -11523.1 -150.616 473.634 -150.616 -11557.9 374.161 487.523 364.046 -13206.1 GPRESSURE: 2270600 474.081 -29.0868 279.336 -78.3412 569.342 140.074 122.943 185.474 -929.457 PRESSAVG: 2270600 681.109 -50.5606 96.9371 -50.5606 508.799 102.805 112.858 98.8718 -1178.17 GPRESSAVG: 2270600 677.063 -46.2476 86.7696 -50.0202 522.117 93.4582 117.107 121.247 -1174.64 ENERGY: 2270600 6360.7401 12208.1564 4949.6264 259.1665 -113758.3996 1302.2914 2.5656 0.0000 35349.2630 -53326.5902 309.7083 -88675.8532 -53142.5177 308.6889 -12095.6867 37.9889 454903.1475 3.9115 8.1793 SMD 2270700 -17.3916 -6.3192 -17.5582 0 -0 79.629 PRESSURE: 2270700 -11755.2 -687.635 86.5937 -687.635 -11508.3 99.2105 102.182 107.496 -14009.9 GPRESSURE: 2270700 573.892 -219.168 -111.023 -42.2693 401.631 0.477946 -139.597 -67.3655 -1573.56 PRESSAVG: 2270700 801.949 -66.6796 28.4942 -66.6796 512.698 -43.7902 44.0089 -46.4921 -1283.9 GPRESSAVG: 2270700 810.439 -74.4439 38.5798 -59.4846 506.256 -33.6777 24.984 -52.7585 -1287.8 ENERGY: 2270700 6427.3085 12177.6246 4975.8838 245.7155 -113612.3053 1452.8824 4.4610 0.0000 35077.4811 -53250.9484 307.3271 -88328.4294 -53068.8692 308.4420 -12424.4695 -199.3453 456158.5084 10.2485 9.6316 SMD 2270800 -17.3362 -6.07985 -17.3712 0 -0 14.3204 PRESSURE: 2270800 -12296.8 -512.763 246.596 -512.763 -11584.4 344.707 268.319 362.679 -13773.6 GPRESSURE: 2270800 390.695 -286.244 200.568 -94.9919 570.37 88.4206 37.2606 -73.3646 -1419.91 PRESSAVG: 2270800 662.215 -49.2738 83.5911 -49.2738 555.369 -25.0396 102.7 -9.87354 -1151.4 GPRESSAVG: 2270800 660.56 -50.4296 74.1368 -59.9158 546.176 -39.8813 111.266 4.96177 -1153.35 ENERGY: 2270800 6486.1847 12125.4560 4973.8737 234.6124 -113351.7035 1095.3922 4.6370 0.0000 35211.5128 -53220.0346 308.5014 -88431.5474 -53036.6376 308.7227 -12551.6020 -152.9475 455799.8139 22.0621 17.7954 SMD 2270900 -17.4409 -5.89415 -17.402 0 -0 24.6813 PRESSURE: 2270900 -11796.1 -272.986 415.274 -272.986 -11459.5 276.148 441.69 284.442 -13192.9 GPRESSURE: 2270900 698.421 -193.71 346.157 -214.669 932.71 21.9059 220.131 -13.8057 -988.097 PRESSAVG: 2270900 629.424 -90.3346 136.366 -90.3346 516.955 39.1386 159.44 49.6206 -1248.4 GPRESSAVG: 2270900 628.958 -100.344 146.222 -93.0734 521.88 55.3157 166.012 23.8334 -1240.71 ENERGY: 2270900 6389.0741 12200.3819 4976.6452 252.0768 -113657.4057 1203.9942 4.5197 0.0000 35366.6385 -53264.0753 309.8605 -88630.7139 -53082.7412 309.5742 -12149.4978 214.3448 454730.7090 -34.0068 -29.9590 SMD 2271000 -17.6534 -5.86579 -16.933 0 0 -138.614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2271000 -12093.8 38.3387 622.682 38.3387 -11938.2 626.587 646.7 628.843 -13286.3 GPRESSURE: 2271000 135.638 -49.6362 550.158 -5.73295 212.079 416.539 550.793 256.711 -1315.37 PRESSAVG: 2271000 559.136 -47.9956 229.221 -47.9956 617.068 146.598 255.821 148.246 -1180.21 GPRESSAVG: 2271000 553.699 -43.4547 226.923 -47.0206 625.978 140.231 250.702 151.371 -1193.49 TIMING: 2271000 CPU: 23207.8, 0.0230127/step Wall: 23207.8, 0.0230127/step, 31.8854 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2271000 6481.6659 12287.7039 4917.3596 264.4635 -113691.9911 1153.1239 3.2861 0.0000 35266.2595 -53318.1288 308.9810 -88584.3883 -53131.6491 308.9020 -12439.4389 -322.5502 454176.2868 -1.3361 -4.6050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2271000 WRITING COORDINATES TO DCD FILE AT STEP 2271000 WRITING COORDINATES TO RESTART FILE AT STEP 2271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2271000 FINISHED WRITING RESTART VELOCITIES SMD 2271100 -17.8365 -5.64628 -17.2883 0 0 -15.5176 PRESSURE: 2271100 -12355.3 -261.406 110.683 -261.406 -12337.4 168.311 140.2 160.831 -13442.1 GPRESSURE: 2271100 33.5912 -240.187 106.796 -41.1698 2.91633 44.4818 161.172 146.078 -1362.23 PRESSAVG: 2271100 549.547 -8.93163 191.227 -8.93163 597.663 73.7066 212.579 74.6981 -1096.77 GPRESSAVG: 2271100 549.941 3.08645 184.765 2.50287 597.546 80.4031 215.387 74.6974 -1090.08 ENERGY: 2271100 6506.1002 12189.9275 4975.6205 254.6883 -113619.5781 1146.0790 3.0353 0.0000 35206.5887 -53337.5389 308.4582 -88544.1275 -53152.5219 309.2318 -12711.6189 -441.9087 454623.4713 16.8149 19.1356 SMD 2271200 -17.7003 -5.74988 -17.5545 0 -0 76.5911 PRESSURE: 2271200 -11598.1 59.4491 -1.84685 59.4491 -12026.2 -295.153 8.78994 -289.731 -13133 GPRESSURE: 2271200 535.946 248.686 252.838 133.55 131.322 -202.281 47.0394 -58.7894 -1267.08 PRESSAVG: 2271200 613.066 -19.0399 110.011 -19.0399 604.851 -6.33854 129.269 -3.42914 -1095.95 GPRESSAVG: 2271200 609.086 -28.4309 116.76 -30.4823 594.708 -5.80291 128.085 1.61524 -1085.97 ENERGY: 2271200 6359.2178 12212.0400 5001.2713 252.7525 -113447.0823 976.5503 1.5089 0.0000 35258.4740 -53385.2674 308.9128 -88643.7414 -53191.9402 308.5287 -12252.4429 -199.9355 454751.7138 40.6554 39.2745 LDB: ============= START OF LOAD BALANCING ============== 23220 LDB: ============== END OF LOAD BALANCING =============== 23220 SMD 2271300 -17.9448 -5.8109 -17.2572 0 0 -27.0191 PRESSURE: 2271300 -11616.3 -112.932 -89.2912 -112.932 -11331.6 347.003 -58.2486 342.606 -13288.2 GPRESSURE: 2271300 389.68 96.9502 3.54969 -41.2424 496.531 360.828 -186.716 227.936 -1211.98 PRESSAVG: 2271300 594.889 -71.4256 108.072 -71.4256 524.256 56.5951 122.486 60.1427 -1122.24 GPRESSAVG: 2271300 607.771 -66.977 108.019 -71.4909 523.936 40.1596 123.611 65.7294 -1132.96 ENERGY: 2271300 6428.6350 12244.7041 4990.9457 249.1349 -113659.1681 1394.5734 1.5839 0.0000 35105.2617 -53244.3294 307.5705 -88349.5911 -53059.1562 308.9753 -12078.7118 -108.5903 454937.7282 -1.0312 -0.4190 LDB: ============= START OF LOAD BALANCING ============== 23222.3 LDB: TIME 23222.3 LOAD: AVG 1.51142 MAX 1.55817 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2254 LDB: TIME 23222.3 LOAD: AVG 1.51142 MAX 1.55817 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2254 LDB: ============== END OF LOAD BALANCING =============== 23222.3 SMD 2271400 -17.6891 -5.85175 -17.3407 0 -0 1.64048 PRESSURE: 2271400 -11322.4 -40.2118 -15.6015 -40.2118 -11366.3 -226.481 -1.66189 -224.869 -13231.8 GPRESSURE: 2271400 808.127 258.644 -18.2726 89.6815 861.18 -164.973 57.238 74.4545 -813.59 PRESSAVG: 2271400 523.714 -51.032 2.40309 -51.032 642.572 120.175 20.3884 124.831 -1218.35 GPRESSAVG: 2271400 522.79 -56.7396 -0.370675 -47.5236 646.407 126.332 17.8583 112.269 -1207.39 ENERGY: 2271400 6420.8510 12182.3361 4983.4893 246.6995 -113369.0386 1198.5312 1.3419 0.0000 35126.6053 -53209.1845 307.7575 -88335.7897 -53025.9831 308.8190 -11973.4848 285.2389 456094.4318 -17.3538 -12.7317 SMD 2271500 -17.7965 -6.05809 -17.255 0 0 -28.503 PRESSURE: 2271500 -11892.9 -85.4468 164.358 -85.4468 -12189.4 -31.5341 180.877 -23.0148 -13835.6 GPRESSURE: 2271500 473.451 -98.872 -28.1957 34.5116 340.926 47.8645 150.396 76.8522 -1691.1 PRESSAVG: 2271500 579.896 5.15121 74.3892 5.15121 601.239 -38.4648 91.0676 -30.8058 -1183.39 GPRESSAVG: 2271500 574.689 10.9898 74.4642 -5.9357 604.891 -42.7711 99.2173 -19.926 -1188.31 ENERGY: 2271500 6395.9545 12288.0705 4936.0708 236.3871 -113537.4439 1242.9553 2.7016 0.0000 35114.3783 -53320.9258 307.6503 -88435.3041 -53132.7162 308.5226 -12639.3124 -292.2403 455136.8670 -0.7524 -2.9110 SMD 2271600 -18.0243 -6.1625 -17.454 0 -0 40.2873 PRESSURE: 2271600 -11590 44.8966 107.706 44.8966 -11475.3 -29.8722 122.292 -29.9511 -13069.8 GPRESSURE: 2271600 795.992 57.1664 164.053 34.7035 873.524 -122.995 48.7666 -134.765 -822.431 PRESSAVG: 2271600 529.995 78.6974 58.8129 78.6974 664.233 -45.611 82.8281 -48.3026 -1206.51 GPRESSAVG: 2271600 530.677 77.2172 58.886 81.7754 658.755 -48.2568 75.571 -50.6234 -1210.71 ENERGY: 2271600 6364.6532 12237.7273 4972.3681 252.3371 -113447.7089 1264.2805 2.1608 0.0000 35107.0692 -53247.1127 307.5863 -88354.1819 -53065.0196 308.1124 -12045.0463 282.3618 453768.8056 -4.0953 -7.0914 SMD 2271700 -18.0814 -6.09933 -17.235 0 0 -36.1174 PRESSURE: 2271700 -11359.8 -248.359 165.753 -248.359 -11684.9 43.4007 193.674 38.2156 -13557.9 GPRESSURE: 2271700 873.166 -21.7475 190.697 -20.2075 733.717 -84.2297 96.0127 -171.924 -1191.88 PRESSAVG: 2271700 659.99 -27.4182 89.4622 -27.4182 576.391 98.2556 104.192 96.6136 -1202.24 GPRESSAVG: 2271700 664.153 -19.731 81.8828 -24.6318 569.969 89.7779 111.036 94.5087 -1197.27 ENERGY: 2271700 6370.3510 12259.5852 4924.0478 243.3345 -113531.7153 1174.3804 2.2376 0.0000 35342.8801 -53214.8987 309.6523 -88557.7788 -53029.4441 308.8911 -12200.8891 138.3357 453907.3781 11.3790 12.2834 SMD 2271800 -17.9294 -5.92592 -17.2028 0 0 -47.6768 PRESSURE: 2271800 -11134.8 -261.875 588.28 -261.875 -11825.4 207.138 614.553 212.588 -13410.8 GPRESSURE: 2271800 843.033 -225.852 323.27 -97.7458 339.584 127.443 334.132 73.6841 -1219.72 PRESSAVG: 2271800 580.64 13.546 146.07 13.546 594.342 9.35663 169.425 9.25685 -1212.46 GPRESSAVG: 2271800 572.83 3.26577 155.774 14.7815 596.151 21.7482 164.985 4.67072 -1207.42 ENERGY: 2271800 6305.9933 12122.6379 4922.8088 246.5016 -113131.1617 1051.8601 2.3206 0.0000 35154.3129 -53324.7263 308.0002 -88479.0392 -53134.3789 308.6259 -12123.6547 -12.3692 454517.4089 -12.4939 -12.8140 SMD 2271900 -17.7569 -5.67187 -17.0194 0 0 -111.719 PRESSURE: 2271900 -10858.7 -189.124 348.408 -189.124 -11569.7 -336.942 370.536 -336.008 -13123.7 GPRESSURE: 2271900 1120.14 -98.2579 40.3663 -159.802 657.083 -38.6226 73.6029 -218.616 -970.577 PRESSAVG: 2271900 670.995 -2.90706 21.6705 -2.90706 577.169 -61.5223 47.6902 -58.2649 -1265.97 GPRESSAVG: 2271900 668.938 6.21334 17.809 -3.88741 583.85 -56.9928 46.1337 -51.5982 -1273.74 ENERGY: 2271900 6302.7433 12514.8912 4930.5407 267.6919 -113481.9663 1153.4214 1.8028 0.0000 35060.7551 -53250.1200 307.1805 -88310.8750 -53069.4359 308.6739 -11850.7234 268.8836 453468.1331 -5.9360 -6.9841 SMD 2272000 -17.6623 -5.45827 -17.1098 0 0 -80.6618 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2272000 -11785.2 -134.379 464.641 -134.379 -11935.1 106.169 493.106 110.476 -14329.1 GPRESSURE: 2272000 347.593 -128.569 40.4815 -112.638 209.385 200.194 66.2801 51.9724 -2057.4 PRESSAVG: 2272000 760.039 -4.16328 57.8869 -4.16328 503.567 -33.649 90.4608 -35.8341 -1197.89 GPRESSAVG: 2272000 769.109 -27.6594 58.5286 -2.84421 495.608 -30.0857 86.6014 -35.604 -1198.14 TIMING: 2272000 CPU: 23230.8, 0.0229953/step Wall: 23230.8, 0.0229954/step, 31.8549 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2272000 6412.5956 12196.9807 4975.8545 262.1724 -113164.2235 964.8078 3.4719 0.0000 35094.0049 -53254.3358 307.4718 -88348.3406 -53067.5412 308.6673 -12683.1500 -500.1415 454544.0984 21.9037 22.1912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2272000 WRITING COORDINATES TO DCD FILE AT STEP 2272000 WRITING COORDINATES TO RESTART FILE AT STEP 2272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2272000 FINISHED WRITING RESTART VELOCITIES SMD 2272100 -17.7034 -5.93276 -16.9332 0 0 -142.35 PRESSURE: 2272100 -11039.2 -213.898 363.083 -213.898 -10739.7 -125.228 388.544 -121.982 -12903 GPRESSURE: 2272100 1038.39 -129.143 133.154 -70.1542 1235.87 -165.983 88.1013 -210.397 -891.762 PRESSAVG: 2272100 565.841 47.6916 148.871 47.6916 698.099 -34.0679 175.902 -33.1408 -1195.11 GPRESSAVG: 2272100 555.271 66.5602 145.925 47.7163 699.516 -43.2439 170.598 -32.3388 -1192.59 ENERGY: 2272100 6341.5413 12319.7343 4967.7007 253.2581 -113329.8515 1103.8791 2.4741 0.0000 35064.3125 -53276.9513 307.2117 -88341.2638 -53096.9215 308.5596 -11560.6059 460.8335 452967.2786 22.9441 20.7325 SMD 2272200 -18.004 -5.99632 -17.1048 0 0 -83.087 PRESSURE: 2272200 -11794.7 84.7198 416.608 84.7198 -11959.3 301.596 451.17 295.302 -13541.1 GPRESSURE: 2272200 685.082 205.456 129.768 33.2447 290.696 135.567 105.744 105.063 -1585.08 PRESSAVG: 2272200 549.369 -22.3097 92.3065 -22.3097 704.217 40.4501 118.176 39.1661 -1276.4 GPRESSAVG: 2272200 560.244 -29.3884 85.4571 -14.5246 711.679 42.9519 126.305 43.4066 -1280.33 ENERGY: 2272200 6452.1871 12071.7798 4985.5327 253.5121 -113526.9561 1116.6704 3.1860 0.0000 35338.6634 -53305.4245 309.6154 -88644.0879 -53118.1050 308.8199 -12431.6737 -203.1000 453804.0214 -7.6042 -2.8038 SMD 2272300 -17.7718 -5.82685 -17.4761 0 -0 45.5568 PRESSURE: 2272300 -12081.7 245.004 -52.734 245.004 -11705.8 305.897 -22.5121 308.869 -13756.6 GPRESSURE: 2272300 332.24 112.049 -114.558 -44.7818 156.599 260.644 -243.646 85.0061 -1647.88 PRESSAVG: 2272300 597.494 -21.4064 -51.3865 -21.4064 612.776 129.672 -11.8443 125.12 -1226.88 GPRESSAVG: 2272300 597.614 -20.5712 -39.1142 -28.5901 613.492 122.336 -12.121 114.944 -1225.38 ENERGY: 2272300 6395.3759 12193.2046 4992.6363 251.8476 -113230.6856 896.3188 4.4127 0.0000 35317.0418 -53179.8479 309.4260 -88496.8896 -52986.3912 309.2463 -12514.6821 -386.3469 454939.1027 -5.5355 -4.7582 SMD 2272400 -17.7963 -5.61053 -17.8882 0 -0 188.357 PRESSURE: 2272400 -11608.1 -388.328 131.5 -388.328 -10992.6 727.694 154.556 732.667 -13090.7 GPRESSURE: 2272400 1016.38 -249.612 75.6494 -265.276 1261.38 191.094 291.946 421.961 -832.532 PRESSAVG: 2272400 593.927 -134.185 -7.27798 -134.185 642.588 197.248 16.1796 202.169 -1216.68 GPRESSAVG: 2272400 593.942 -134.237 -11.5225 -137.442 638.168 198.852 23.1228 203.507 -1213.98 ENERGY: 2272400 6336.3576 12143.5972 4968.4759 271.1479 -113461.1437 1342.7300 2.5632 0.0000 35175.8060 -53220.4660 308.1885 -88396.2720 -53042.5472 309.7533 -11897.1165 481.7410 453671.8917 6.6118 6.0444 SMD 2272500 -17.6778 -5.62903 -17.8236 0 -0 165.552 PRESSURE: 2272500 -11973.9 -86.2012 280.454 -86.2012 -12039.1 451.006 299.96 459.503 -13302.6 GPRESSURE: 2272500 646.45 9.90923 233.613 75.9028 509.286 222.42 206.248 239.973 -1073.03 PRESSAVG: 2272500 513.531 -39.2907 132.424 -39.2907 597.159 85.967 155.439 90.5742 -1205.99 GPRESSAVG: 2272500 507.762 -47.1015 138.415 -28.8099 601.888 92.214 141.338 94.5569 -1209.93 ENERGY: 2272500 6406.8531 12269.6309 4945.0063 244.0426 -113301.4829 1101.4297 2.9078 0.0000 34985.3646 -53346.2480 306.5200 -88331.6125 -53160.0251 308.3215 -12438.5228 27.5683 454180.0246 -31.7674 -33.4254 SMD 2272600 -17.7996 -6.04605 -17.3415 0 0 -2.25529 PRESSURE: 2272600 -11342.5 -98.7692 -75.2806 -98.7692 -10913.6 -118.959 -59.7885 -113.208 -12981.7 GPRESSURE: 2272600 976.25 -126.929 103.57 -117.565 1327.83 42.0374 -109.031 100.721 -687.351 PRESSAVG: 2272600 512.213 30.6828 12.3662 30.6828 658.034 137.551 30.4626 144.923 -1153.05 GPRESSAVG: 2272600 512.608 32.9374 10.233 18.252 646.149 134.098 42.83 141.485 -1152.41 ENERGY: 2272600 6244.8343 12106.5377 4957.1019 273.0335 -113653.1134 1388.9174 1.4998 0.0000 35274.4865 -53406.7024 309.0531 -88681.1889 -53219.7598 308.9058 -11745.9309 538.9100 453193.4342 5.7339 2.1171 SMD 2272700 -18.0294 -6.66231 -17.2623 0 0 -30.1076 PRESSURE: 2272700 -11880.8 6.31859 -234.978 6.31859 -11377.5 323.014 -213.839 330.35 -13355.1 GPRESSURE: 2272700 122.58 37.2181 -36.153 -116.26 488.679 310.446 -76.5515 410.277 -1249.45 PRESSAVG: 2272700 548.524 -12.3634 83.9075 -12.3634 749.862 160.989 101.042 167.062 -1181.49 GPRESSAVG: 2272700 544.671 -16.2446 85.1208 -5.90371 749.659 159.918 94.0224 169.459 -1180.63 ENERGY: 2272700 6348.1746 12207.7397 4994.7733 251.2237 -113351.5482 1058.3812 2.1329 0.0000 35013.4161 -53475.7067 306.7658 -88489.1228 -53292.0188 308.7311 -12204.4448 -212.7310 454689.1595 38.9656 37.9008 SMD 2272800 -18.0499 -6.27733 -17.1679 0 0 -63.2691 PRESSURE: 2272800 -11240.3 -96.9752 -175.216 -96.9752 -11224.9 218.649 -150.573 231.955 -12898.6 GPRESSURE: 2272800 454.34 -81.3741 188.159 -289.803 748.023 149.22 -19.5047 321.342 -1113.35 PRESSAVG: 2272800 440.576 -53.3081 82.5101 -53.3081 669.993 96.9579 112.15 102.091 -1126.11 GPRESSAVG: 2272800 439.312 -48.9835 77.7277 -51.1547 670.742 90.393 103.528 104.013 -1127.72 ENERGY: 2272800 6311.7501 12162.6759 4956.1987 236.4440 -113076.7725 870.7674 2.7234 0.0000 35064.0700 -53472.1429 307.2096 -88536.2129 -53285.2839 307.8613 -11787.9330 29.6708 454962.7075 -5.1793 -5.8903 SMD 2272900 -17.605 -6.26972 -17.5059 0 -0 53.8038 PRESSURE: 2272900 -11314.2 145.007 181.188 145.007 -11116.7 12.7044 201.407 32.3511 -12752.3 GPRESSURE: 2272900 542.069 168.606 135.251 186.611 1030.39 156.369 332.357 88.8808 -930.62 PRESSAVG: 2272900 534.444 49.2653 56.4374 49.2653 706.765 72.1653 79.3511 86.7327 -1224.64 GPRESSAVG: 2272900 542.45 51.4926 54.0825 41.734 715.059 75.5333 92.2551 83.8974 -1221.77 ENERGY: 2272900 6309.4645 12104.9817 5003.3879 249.8617 -113302.8400 1113.1373 3.0783 0.0000 35088.5746 -53430.3539 307.4243 -88518.9285 -53243.8814 307.3747 -11727.7396 213.9453 454368.6658 5.5230 11.9131 SMD 2273000 -17.4447 -6.4404 -17.7416 0 -0 135.333 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2273000 WRITING COORDINATES TO RESTART FILE AT STEP 2273000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2273000 -11664.5 21.6039 -161.457 21.6039 -11751.1 211.748 -141.839 229.994 -13054 GPRESSURE: 2273000 836.969 78.2198 -80.1019 28.2201 649.242 14.0537 17.6999 255.28 -863.01 PRESSAVG: 2273000 594.988 -42.6698 55.1905 -42.6698 616.439 -61.9466 77.995 -43.4072 -1218.05 GPRESSAVG: 2273000 599.595 -37.6258 68.0179 -42.5279 614.368 -56.4238 79.4239 -35.1825 -1215.36 TIMING: 2273000 CPU: 23253.8, 0.0229975/step Wall: 23253.8, 0.0229975/step, 31.8516 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2273000 6322.6426 12208.1405 5006.1988 241.8214 -113521.8030 1131.5433 2.9192 0.0000 35238.5087 -53370.0284 308.7379 -88608.5371 -53189.7918 308.3491 -12156.5168 207.7335 453911.0070 -2.2069 -0.4655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2273000 WRITING VELOCITIES TO RESTART FILE AT STEP 2273000 FINISHED WRITING RESTART VELOCITIES SMD 2273100 -17.0195 -6.09107 -17.5217 0 -0 58.6067 PRESSURE: 2273100 -12124 -180.852 84.7937 -180.852 -12244.1 403.101 99.6837 418.91 -13377.5 GPRESSURE: 2273100 208.201 23.1866 162.66 -118.049 192.026 172.606 268.793 385.643 -1088.26 PRESSAVG: 2273100 712.412 -87.5555 88.6792 -87.5555 556.076 87.2962 105.351 107.44 -1234.65 GPRESSAVG: 2273100 707.675 -86.0071 85.6647 -89.3433 558.639 84.7358 101.97 98.976 -1237.54 ENERGY: 2273100 6459.5244 12190.9059 5001.1052 243.2622 -113393.0285 1065.5325 2.1671 0.0000 35115.7539 -53314.7774 307.6624 -88430.5313 -53133.0695 308.5617 -12581.8552 -229.3432 454121.8283 11.2778 9.5919 SMD 2273200 -17.0621 -6.48921 -17.3896 0 -0 12.3623 PRESSURE: 2273200 -11793.6 -89.2159 -81.7541 -89.2159 -11919 0.782941 -67.8833 14.7255 -13736.4 GPRESSURE: 2273200 328.968 -56.0946 113.66 -47.4183 365.737 -34.4484 -39.7163 -104.896 -1374.03 PRESSAVG: 2273200 607.427 -39.6814 59.6272 -39.6814 540.926 38.6142 72.2796 52.0701 -1159.13 GPRESSAVG: 2273200 602.813 -41.7892 54.0123 -38.1873 545.578 48.3459 74.5148 42.5214 -1163.7 ENERGY: 2273200 6350.8961 12181.6299 5011.4380 226.8657 -113281.5265 1024.0603 1.6495 0.0000 35200.3364 -53284.6507 308.4035 -88484.9871 -53096.8520 308.4372 -12483.0161 -226.4416 455591.2780 -3.5918 -5.1014 SMD 2273300 -17.2178 -6.4023 -17.1442 0 0 -73.2461 PRESSURE: 2273300 -11429.9 -2.62418 33.4529 -2.62418 -11789 25.3853 54.774 35.2404 -13256.5 GPRESSURE: 2273300 709.306 -94.9543 -64.6939 -44.8428 486.266 -41.2645 89.9531 13.1011 -987.648 PRESSAVG: 2273300 617.863 -8.62276 27.7149 -8.62276 538.046 26.6397 44.9927 39.723 -1185.89 GPRESSAVG: 2273300 616.4 -6.01439 37.037 -16.2959 525.577 22.1054 46.7601 50.0475 -1175.04 ENERGY: 2273300 6323.1191 12246.1382 5044.3928 225.9571 -113778.0539 1479.9469 1.8587 0.0000 35269.9933 -53186.6479 309.0137 -88456.6412 -53002.1239 309.1923 -12158.4595 69.3079 454361.5183 -9.9944 -11.0209 SMD 2273400 -17.4572 -6.31236 -17.1706 0 0 -64.4124 PRESSURE: 2273400 -11576.1 -319.905 -244.508 -319.905 -11879.2 -51.2064 -227.224 -33.2319 -13230.5 GPRESSURE: 2273400 646.803 -46.8138 -437.031 -160.879 313.682 -23.5588 -168.806 16.0587 -1239.35 PRESSAVG: 2273400 719.162 -27.7167 -18.0946 -27.7167 513.515 -5.59807 2.65187 9.37444 -1194.47 GPRESSAVG: 2273400 714.551 -30.8048 -29.858 -13.1388 528.997 -9.49685 2.53871 17.0274 -1201.75 ENERGY: 2273400 6434.8602 12171.1233 5007.7365 270.6355 -113176.6301 1042.2025 1.9735 0.0000 34992.9740 -53255.1247 306.5867 -88248.0987 -53074.9519 309.2174 -12228.6110 -92.9538 455112.9475 12.7361 13.9321 SMD 2273500 -17.4826 -6.6534 -17.2512 0 0 -36.7489 PRESSURE: 2273500 -11257.8 -592.614 325.593 -592.614 -11323 208.477 344.232 228.773 -13205.5 GPRESSURE: 2273500 1074.53 -314.338 23.8154 -445.693 931.288 85.1302 310.223 87.8209 -1158.93 PRESSAVG: 2273500 687.487 -24.1465 7.36161 -24.1465 527.564 45.3951 25.8284 62.9949 -1304.06 GPRESSAVG: 2273500 694.373 -20.5631 23.9824 -28.47 515.401 48.4323 11.5601 55.9688 -1305.18 ENERGY: 2273500 6335.3244 12262.8605 4932.6903 227.5003 -113534.7727 1370.9106 2.7805 0.0000 35070.5900 -53332.1161 307.2667 -88402.7061 -53148.0020 308.4210 -11928.7545 282.2965 455085.2951 -29.6696 -31.8006 SMD 2273600 -16.9491 -6.45436 -17.3507 0 0 -2.54531 PRESSURE: 2273600 -11542.4 -2.23539 276.128 -2.23539 -12356.7 -113.741 296.039 -98.963 -13752.6 GPRESSURE: 2273600 738.622 48.7207 353.251 94.0248 -40.5651 -10.6768 155.854 -15.2035 -1628.56 PRESSAVG: 2273600 783.087 -116.008 31.7748 -116.008 639.849 113.803 52.5027 129.403 -1418.71 GPRESSAVG: 2273600 778.274 -118.909 25.1232 -118.484 641.07 98.4269 68.6645 125.884 -1412.63 ENERGY: 2273600 6456.2864 12115.4752 4947.2658 235.6332 -113242.5229 1235.3710 4.8167 0.0000 34983.4070 -53264.2677 306.5029 -88247.6747 -53078.3947 308.3264 -12550.5691 -310.1690 455921.0828 1.4093 2.2366 SMD 2273700 -16.4382 -6.10625 -17.2442 0 0 -39.8779 PRESSURE: 2273700 -11898.7 -22.6612 -67.4392 -22.6612 -11887.2 224.441 -45.5641 223.649 -13255.4 GPRESSURE: 2273700 526.138 -202.74 118.196 12.5115 355.948 125.897 29.3022 211.377 -1062.2 PRESSAVG: 2273700 776.298 -22.3054 49.5986 -22.3054 581.764 82.1943 70.2613 88.4659 -1249.86 GPRESSAVG: 2273700 772.382 -26.7046 43.2917 -25.0842 581.547 95.0131 61.4838 83.9704 -1243.53 ENERGY: 2273700 6295.4250 12198.9556 5011.2342 250.3692 -113492.9528 1258.8398 2.9660 0.0000 35176.8979 -53298.2652 308.1981 -88475.1631 -53110.2024 308.1192 -12347.1073 -60.0370 455407.0351 36.0658 36.8011 SMD 2273800 -16.5573 -6.69594 -17.1968 0 0 -56.6994 PRESSURE: 2273800 -12083.3 -35.0512 -290.001 -35.0512 -11973.7 122.79 -267.088 127.385 -13616.7 GPRESSURE: 2273800 307.18 207.392 -132.768 31.3853 339.767 125.923 -324.127 99.4846 -1137.42 PRESSAVG: 2273800 738.789 -37.8281 -7.82403 -37.8281 575.007 68.2093 14.96 69.8943 -1332.16 GPRESSAVG: 2273800 750.748 -36.6717 -7.60392 -36.0969 576.54 67.4735 26.3678 66.7887 -1341.32 ENERGY: 2273800 6383.7883 12193.9254 4999.8634 261.4483 -113651.6397 1177.7744 4.3918 0.0000 35361.2505 -53269.1975 309.8133 -88630.4480 -53083.4812 309.5095 -12557.9049 -163.4914 454881.2936 -6.1197 -4.6781 SMD 2273900 -16.6638 -6.57129 -17.0945 0 0 -92.5753 PRESSURE: 2273900 -11255.8 -174.716 -102.784 -174.716 -11518.8 -72.8743 -81.3337 -55.6991 -13208.8 GPRESSURE: 2273900 1085.07 82.4731 -88.5341 76.9747 743.511 -56.6482 -138.238 -62.2647 -840.813 PRESSAVG: 2273900 673.889 26.8605 -61.9991 26.8605 586.948 41.9523 -37.2234 54.8511 -1378.07 GPRESSAVG: 2273900 679.011 25.6706 -53.8997 30.5625 581.279 32.7097 -56.1373 58.5683 -1374.66 ENERGY: 2273900 6370.2587 12205.7981 5000.6970 272.5753 -113670.7269 1477.4494 3.5962 0.0000 35069.6714 -53270.6809 307.2586 -88340.3523 -53086.6416 309.2222 -11994.4768 329.2562 454195.1638 -39.0786 -38.1239 SMD 2274000 -17.2311 -5.91951 -17.502 0 -0 48.6237 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2274000 -11773.8 -442.745 -72.6869 -442.745 -11540 310.589 -49.806 329.06 -13547.2 GPRESSURE: 2274000 719.312 -244.188 -9.69635 -230.545 970.814 -35.2611 -53.8719 70.7889 -1188.26 PRESSAVG: 2274000 697.228 -78.3864 144.75 -78.3864 664.737 65.7909 167.008 85.7014 -1256.42 GPRESSAVG: 2274000 690.18 -68.4329 140.774 -70.7649 667.773 70.017 172.127 87.332 -1260.62 TIMING: 2274000 CPU: 23276.6, 0.022858/step Wall: 23276.6, 0.022858/step, 31.652 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2274000 6418.1910 12167.8959 5029.9697 250.1489 -113590.4374 1235.3005 3.5534 0.0000 35207.9021 -53277.4757 308.4697 -88485.3779 -53094.6085 308.0271 -12287.0043 167.2882 454834.8042 35.1803 32.4429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2274000 WRITING COORDINATES TO DCD FILE AT STEP 2274000 WRITING COORDINATES TO RESTART FILE AT STEP 2274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2274000 FINISHED WRITING RESTART VELOCITIES SMD 2274100 -17.6958 -5.42437 -17.7896 0 -0 148.201 PRESSURE: 2274100 -11461.2 -86.5973 -84.318 -86.5973 -11957.7 299.141 -48.75 302.611 -13571.6 GPRESSURE: 2274100 740.642 -196.056 125.182 -111.341 521.241 191.795 18.2134 171.83 -1544.43 PRESSAVG: 2274100 557.692 -21.5419 10.3583 -21.5419 711.449 131.576 41.4153 140.565 -1165.8 GPRESSAVG: 2274100 561.792 -22.2433 5.15205 -45.851 706.669 144.066 52.9812 146.436 -1170.13 ENERGY: 2274100 6358.4481 12222.0716 4972.4431 246.8740 -113398.5815 1247.4587 2.0780 0.0000 35013.2479 -53335.9601 306.7643 -88349.2080 -53147.1296 308.1820 -12330.1823 -94.1810 455580.8870 34.4483 32.7760 SMD 2274200 -17.3984 -6.28752 -17.51 0 -0 50.7141 PRESSURE: 2274200 -11757 -139.885 -212.799 -139.885 -11579.9 -169.984 -195.102 -164.559 -13316.3 GPRESSURE: 2274200 708.156 -5.88257 -140.556 -115.626 816.369 20.4667 -236.239 -58.4153 -1121.45 PRESSAVG: 2274200 555.913 -53.2291 82.5554 -53.2291 675.225 148.112 99.6105 157.774 -1269.53 GPRESSAVG: 2274200 552.79 -55.9067 89.6379 -39.6155 680.82 136.226 88.6685 151.528 -1269.34 ENERGY: 2274200 6349.5889 12115.7806 4999.4688 247.9695 -113672.4441 1262.6773 1.6737 0.0000 35377.7711 -53317.5142 309.9580 -88695.2853 -53133.2984 308.4790 -12217.7553 134.3587 454383.6339 -12.7966 -11.9112 SMD 2274300 -17.353 -6.79367 -16.9859 0 0 -131.713 PRESSURE: 2274300 -11757.9 -420.48 -70.6065 -420.48 -11253.3 29.2784 -54.8691 38.2283 -13137.2 GPRESSURE: 2274300 787.174 7.51369 -168.096 -165.021 1145.27 -40.4383 -59.6539 121.398 -1056.22 PRESSAVG: 2274300 535.484 -80.9726 -16.849 -80.9726 582.654 152.977 1.9919 163.299 -1130.18 GPRESSAVG: 2274300 542.738 -76.3667 -22.8558 -76.2624 582.457 154.615 7.98818 170.796 -1127.51 ENERGY: 2274300 6345.2361 12276.2806 5000.9686 256.5892 -113626.9635 1208.3027 1.3693 0.0000 35140.7672 -53397.4499 307.8815 -88538.2171 -53211.7841 308.5781 -12049.4641 292.0771 454383.3958 -4.0145 -0.7721 SMD 2274400 -17.4244 -6.17631 -17.1169 0 0 -86.5323 PRESSURE: 2274400 -11816.7 -134.227 5.39436 -134.227 -12243.4 191.653 23.3261 203.292 -13755.6 GPRESSURE: 2274400 56.8231 -13.1814 53.9951 1.9267 89.2629 27.9792 25.2249 152.946 -1650.82 PRESSAVG: 2274400 572.908 -100.6 12.7778 -100.6 557.505 149.505 28.712 160.637 -1127.85 GPRESSAVG: 2274400 571.097 -97.0362 9.28383 -96.8343 551.897 154.637 32.234 160.453 -1132.89 ENERGY: 2274400 6338.8567 12130.5759 4969.3903 221.8445 -113504.2996 1142.1715 2.2630 0.0000 35287.6288 -53411.5689 309.1683 -88699.1977 -53216.2483 308.6379 -12605.2222 -501.5797 454502.0600 0.8539 -3.2985 SMD 2274500 -17.778 -5.92457 -17.4562 0 -0 30.9703 PRESSURE: 2274500 -11712.9 -112.269 390.066 -112.269 -11953.7 30.077 401.684 34.9596 -13287.2 GPRESSURE: 2274500 507.546 99.9998 207.613 -56.093 477.203 -3.90835 254.763 53.1113 -1229.02 PRESSAVG: 2274500 605.566 -60.1483 34.4209 -60.1483 549.657 83.1146 50.3746 89.8286 -1091.37 GPRESSAVG: 2274500 598.256 -68.9498 36.9004 -58.6956 554.569 80.4614 47.1398 96.1005 -1090.07 ENERGY: 2274500 6293.4764 12257.1092 4998.1769 248.2126 -113351.0864 1240.4186 1.2224 0.0000 34885.8170 -53426.6532 305.6478 -88312.4702 -53239.1583 308.0030 -12317.9250 -81.4230 455032.4744 21.2834 20.9194 SMD 2274600 -17.7163 -6.15046 -17.575 0 -0 71.9191 PRESSURE: 2274600 -11617.1 -638.809 166.439 -638.809 -11882.2 354.801 171.222 366.293 -13439.2 GPRESSURE: 2274600 392.776 -326.125 317.815 -354.946 244.702 354.121 138.932 507.382 -1554.28 PRESSAVG: 2274600 601.266 -126.066 -18.0119 -126.066 441.003 158.75 -4.70857 164.233 -1104.48 GPRESSAVG: 2274600 610.938 -126.283 -10.7811 -132.584 437.978 158.809 -7.71843 153.609 -1101.29 ENERGY: 2274600 6395.2600 12153.4863 4942.7274 253.9328 -113182.1157 954.9347 1.3852 0.0000 35147.4660 -53332.9233 307.9402 -88480.3893 -53151.4629 307.7825 -12312.8250 -305.6015 454595.6825 -20.7377 -17.4564 SMD 2274700 -17.3099 -6.06902 -16.9901 0 0 -131.621 PRESSURE: 2274700 -11224.4 -159.644 -372.974 -159.644 -11429.3 338.038 -360.643 358.559 -12939.4 GPRESSURE: 2274700 860.708 -206.897 35.2073 -121.469 673.573 262.964 -240.879 212.571 -1199.38 PRESSAVG: 2274700 653.734 -118.951 -135.898 -118.951 502.777 109.239 -127.744 125.222 -1172.57 GPRESSAVG: 2274700 648.871 -114.926 -134.849 -134.092 507.263 97.5521 -117.825 127.782 -1175.01 ENERGY: 2274700 6332.6715 12104.7586 4937.8375 246.7738 -113372.9709 1149.3034 2.2440 0.0000 35284.9667 -53314.4154 309.1449 -88599.3821 -53126.0341 309.0077 -11864.3703 111.6323 454265.5438 -5.3541 -6.2934 SMD 2274800 -17.2553 -6.39497 -17.3709 0 -0 0.316459 PRESSURE: 2274800 -11685.2 237.347 58.1053 237.347 -11388 283.214 64.7148 296.663 -13150.5 GPRESSURE: 2274800 634.054 151.466 57.7378 67.6245 792.909 54.9341 -158.834 212.122 -1068.22 PRESSAVG: 2274800 454.647 -87.4442 -147.837 -87.4442 579.005 117.706 -140.508 135.248 -1074.28 GPRESSAVG: 2274800 450.496 -91.3207 -155.509 -82.5953 580.078 127.597 -136.991 125.405 -1073.74 ENERGY: 2274800 6318.6603 12297.3143 5000.3846 247.9179 -113341.4554 1163.3343 2.1364 0.0000 34970.8300 -53340.8775 306.3927 -88311.7075 -53159.7901 308.2338 -12074.5858 119.5812 455518.8219 -13.5440 -14.3882 SMD 2274900 -17.5697 -6.89598 -17.3292 0 0 -14.5126 PRESSURE: 2274900 -11849.5 203.283 84.987 203.283 -11552.2 233.82 97.7519 254.895 -13363.2 GPRESSURE: 2274900 693.23 52.018 66.5972 -26.0205 823.47 31.6862 -49.218 138.957 -1270.49 PRESSAVG: 2274900 483.455 63.8819 -4.9118 63.8819 692.807 139.921 8.04179 159.476 -1186.47 GPRESSAVG: 2274900 488.638 62.6537 -6.43055 60.9719 691.246 145.394 -0.52456 155.031 -1182.84 ENERGY: 2274900 6389.2095 12151.3805 4984.0960 258.8286 -113604.9490 1258.5584 2.7762 0.0000 35172.0317 -53388.0682 308.1555 -88560.0999 -53208.6391 308.2660 -12254.9473 82.0686 455953.8206 -3.4014 -0.9841 SMD 2275000 -17.8424 -6.83278 -17.1981 0 0 -60.4247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2275000 -12008.5 194.33 -134.151 194.33 -11269.9 336.001 -121.392 362.062 -13293.5 GPRESSURE: 2275000 493.373 -72.5614 -115.128 37.5705 702.952 162.469 -165.587 220.47 -1182.83 PRESSAVG: 2275000 497.395 21.9987 -82.094 21.9987 713.215 120.931 -69.0562 145.684 -1212.97 GPRESSAVG: 2275000 500.436 20.1451 -75.7387 33.823 700.538 115.627 -69.8104 153.971 -1217.37 TIMING: 2275000 CPU: 23299.6, 0.0229959/step Wall: 23299.6, 0.0229959/step, 31.8366 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2275000 6347.7025 12178.7984 4975.1524 243.9360 -113425.7507 1167.9639 2.7220 0.0000 35105.1359 -53404.3396 307.5694 -88509.4755 -53227.1996 308.5606 -12190.6237 4.4995 455727.3626 -0.7860 -5.4652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2275000 WRITING COORDINATES TO DCD FILE AT STEP 2275000 WRITING COORDINATES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART VELOCITIES SMD 2275100 -18.0232 -6.34226 -17.018 0 0 -123.31 PRESSURE: 2275100 -11600.1 96.7245 -581.57 96.7245 -11002.7 90.6628 -564.14 112.475 -13081.8 GPRESSURE: 2275100 997.136 97.8482 -471.896 129.797 1140.28 -52.3171 -452.056 93.5369 -739.866 PRESSAVG: 2275100 508.799 -22.9912 -121.879 -22.9912 672.744 57.8628 -103.109 78.8726 -1151.33 GPRESSAVG: 2275100 506.307 -12.0426 -123.162 -26.0476 679.795 60.4355 -99.4716 85.3334 -1155.11 ENERGY: 2275100 6322.8922 12187.3604 4909.3934 261.6949 -113692.0892 1378.8034 2.0934 0.0000 35281.9711 -53347.8805 309.1187 -88629.8516 -53157.1302 308.4753 -11894.8844 465.8493 454707.0735 10.0713 10.3321 SMD 2275200 -17.4185 -6.27907 -17.3774 0 -0 1.16961 PRESSURE: 2275200 -11686.3 -444.05 200.494 -444.05 -11609 200.843 215.477 213.693 -13871.8 GPRESSURE: 2275200 379.681 -528.876 127.115 -177.275 483.523 166.761 291.326 147.041 -1477.82 PRESSAVG: 2275200 632.645 -54.6445 -49.0672 -54.6445 596.31 73.4974 -34.8173 93.5639 -1339.26 GPRESSAVG: 2275200 629.63 -70.2276 -62.4466 -53.5932 597.762 68.2552 -40.1948 92.4152 -1333.32 ENERGY: 2275200 6354.8322 12131.8046 4978.1555 257.9477 -113360.5361 1065.9906 2.0944 0.0000 35247.5136 -53322.1975 308.8168 -88569.7111 -53131.6737 308.9614 -12389.0218 -204.8730 455929.5731 -36.7693 -35.3085 LDB: ============= START OF LOAD BALANCING ============== 23311.9 LDB: ============== END OF LOAD BALANCING =============== 23311.9 SMD 2275300 -17.4883 -6.06295 -17.3841 0 -0 3.14602 PRESSURE: 2275300 -11580.4 -263.736 95.6575 -263.736 -11626.1 -188.31 109.549 -167.187 -13139 GPRESSURE: 2275300 717.532 -194.839 36.7639 -297.348 352.178 -137.131 125.775 -237.556 -1165.08 PRESSAVG: 2275300 633.386 -88.2511 -47.8278 -88.2511 603.045 128.702 -35.22 145.598 -1198.83 GPRESSAVG: 2275300 624.988 -88.6976 -35.9758 -84.5109 607.12 146.991 -23.3104 139.735 -1200.18 ENERGY: 2275300 6401.1165 12139.6614 4986.8864 237.2328 -113484.0809 1233.1653 2.2761 0.0000 35188.5988 -53295.1437 308.3006 -88483.7424 -53103.0636 308.6281 -12115.1743 -31.7888 455805.2162 12.5329 10.6423 LDB: ============= START OF LOAD BALANCING ============== 23314.2 LDB: TIME 23314.2 LOAD: AVG 1.50392 MAX 1.55939 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22136 LDB: TIME 23314.2 LOAD: AVG 1.50392 MAX 1.55939 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22136 LDB: ============== END OF LOAD BALANCING =============== 23314.2 SMD 2275400 -17.9048 -5.8304 -17.8315 0 -0 158.233 PRESSURE: 2275400 -11486.6 31.6181 -73.093 31.6181 -11521.7 217.786 -37.7006 230.544 -12688 GPRESSURE: 2275400 1137.77 -344.964 -2.34369 -102.244 893.265 32.7254 -60.9913 -84.5911 -632.744 PRESSAVG: 2275400 598.081 -91.1225 9.66238 -91.1225 663.914 7.87773 24.9458 28.3721 -1174.42 GPRESSAVG: 2275400 602.947 -90.2517 7.79063 -94.3699 665.067 -9.79646 14.6899 31.5443 -1177.6 ENERGY: 2275400 6309.0066 12073.1195 4952.6746 230.1799 -113750.6512 1479.4762 2.7394 0.0000 35363.2171 -53340.2378 309.8305 -88703.4549 -53147.8244 308.6753 -11898.7617 466.0979 455214.8905 29.1930 30.1379 SMD 2275500 -17.7466 -6.67433 -17.5112 0 -0 46.6112 PRESSURE: 2275500 -11842.1 131.114 -84.1798 131.114 -11388.1 278.08 -68.7295 298.695 -13494.2 GPRESSURE: 2275500 541.333 -96.004 -208.534 137.998 630.284 -10.7247 113.312 171.481 -1297.38 PRESSAVG: 2275500 530.774 -84.7209 8.70374 -84.7209 686.875 -31.7234 37.8769 -15.712 -1306.55 GPRESSAVG: 2275500 541.105 -73.4282 9.52656 -76.6812 681.857 -35.7543 39.9657 -6.68711 -1306.11 ENERGY: 2275500 6361.5881 12201.5204 5008.5997 253.9322 -113573.6191 1145.3266 3.1861 0.0000 35254.3195 -53345.1464 308.8764 -88599.4659 -53164.6817 308.8195 -12241.4834 -41.9225 455223.7160 -29.6336 -27.7173 SMD 2275600 -17.2916 -6.87286 -16.9771 0 0 -139.256 PRESSURE: 2275600 -12020.1 -115.911 36.9876 -115.911 -11400.5 67.0963 56.8417 77.345 -13235.6 GPRESSURE: 2275600 382.675 -119.15 -176.922 -260.797 645.662 89.2756 16.0074 74.8527 -1252.59 PRESSAVG: 2275600 561.942 -47.3037 15.1674 -47.3037 720.825 102.355 34.6878 118.949 -1283.06 GPRESSAVG: 2275600 550.545 -54.3533 20.7326 -46.1882 716.724 106.85 15.8859 116.846 -1283.72 ENERGY: 2275600 6413.1507 12264.7103 4973.8209 251.3206 -113398.8781 1052.4922 3.3712 0.0000 35167.0063 -53273.0059 308.1114 -88440.0122 -53089.4960 308.8672 -12218.7298 -74.7497 457150.2822 -0.0975 -5.4847 SMD 2275700 -17.1496 -6.51931 -17.307 0 0 -25.0218 PRESSURE: 2275700 -11674.7 -77.6894 -114.348 -77.6894 -12237.9 45.1312 -92.0632 58.8545 -13853.3 GPRESSURE: 2275700 509.626 -30.583 -125.16 221.655 170.152 109.132 -48.7053 22.0086 -1605.99 PRESSAVG: 2275700 549.87 -60.644 17.5404 -60.644 595.708 97.1819 37.2855 108.748 -1121.41 GPRESSAVG: 2275700 548.703 -57.4844 16.5159 -70.0476 601.096 105.879 51.5038 102.475 -1124.98 ENERGY: 2275700 6406.5405 12227.1356 4989.7080 238.0717 -113279.9660 1180.9978 3.8693 0.0000 35012.6358 -53221.0073 306.7589 -88233.6431 -53040.4403 308.9343 -12588.5997 -308.7383 457242.1632 8.0556 8.2731 SMD 2275800 -17.423 -5.8224 -17.3182 0 0 -21.4759 PRESSURE: 2275800 -11722.5 162.672 253.505 162.672 -11881.4 22.7059 270.418 30.0498 -12437.8 GPRESSURE: 2275800 544.129 149.738 327.601 8.55443 547.724 -31.4691 379.531 88.2507 -448.487 PRESSAVG: 2275800 651.588 39.8986 22.9318 39.8986 516.241 104.898 41.2872 112.725 -1206.02 GPRESSAVG: 2275800 650.042 24.5612 26.6976 55.597 512.274 100.535 43.2975 112.101 -1198.41 ENERGY: 2275800 6322.5242 12089.8072 4979.7860 253.2825 -113455.0373 1523.0862 2.2379 0.0000 35130.4961 -53153.8172 307.7916 -88284.3133 -52965.4419 308.2026 -12013.8896 214.4552 456769.7499 -12.7290 -12.0317 SMD 2275900 -17.7578 -5.71313 -18.0073 0 -0 217.587 PRESSURE: 2275900 -11613.9 182.711 -53.2974 182.711 -11449.5 -208.123 -32.2794 -209.768 -12902.9 GPRESSURE: 2275900 735.157 78.1674 -9.71565 178.826 958.682 -176.072 74.5524 -136.063 -976.382 PRESSAVG: 2275900 470.131 58.5292 121.326 58.5292 660.78 53.451 144.019 50.2993 -1075.17 GPRESSAVG: 2275900 474.59 72.1102 114.949 46.8597 660.291 49.775 147.828 56.537 -1081.23 ENERGY: 2275900 6359.5466 12235.1574 4997.3360 255.7238 -113378.9380 1287.4891 1.9431 0.0000 35083.7767 -53157.9655 307.3822 -88241.7422 -52970.3343 308.6374 -11988.7855 239.1520 456180.8671 18.5797 17.8852 SMD 2276000 -17.297 -6.10212 -17.5041 0 -0 42.4078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2276000 -12105.2 361.261 -72.3344 361.261 -12009.1 -208.205 -56.8391 -209.745 -13281.5 GPRESSURE: 2276000 449.661 319.272 -16.898 177.702 272.448 -114.885 43.2495 1.36327 -1236.5 PRESSAVG: 2276000 487.78 33.9642 67.6326 33.9642 691.85 114.36 83.759 116.597 -1146.18 GPRESSAVG: 2276000 490.649 25.6913 62.3052 32.4719 692.558 114.27 81.5907 102.598 -1139.86 TIMING: 2276000 CPU: 23322.7, 0.0230417/step Wall: 23322.7, 0.0230417/step, 31.8935 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2276000 6365.4430 12225.3455 4968.4151 247.7601 -113325.6497 1024.7407 2.6801 0.0000 35385.5323 -53105.7330 310.0260 -88491.2653 -52922.9287 309.1368 -12465.2787 -171.4629 457179.0511 11.1483 14.4478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2276000 WRITING COORDINATES TO DCD FILE AT STEP 2276000 WRITING COORDINATES TO RESTART FILE AT STEP 2276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2276000 FINISHED WRITING RESTART VELOCITIES SMD 2276100 -17.4875 -6.40946 -17.864 0 -0 167.091 PRESSURE: 2276100 -11816.5 23.2201 -42.8958 23.2201 -11234.7 123.283 -37.2242 130.749 -12852.3 GPRESSURE: 2276100 299.407 162.953 -53.3079 -72.1938 751.165 116.206 23.2595 284.721 -1124.6 PRESSAVG: 2276100 455.332 182.423 32.2992 182.423 731.125 -50.0822 42.5952 -43.4834 -1149.09 GPRESSAVG: 2276100 453.79 193.995 37.2559 187.68 730.072 -59.3045 45.5594 -28.7468 -1148.22 ENERGY: 2276100 6335.8392 12243.4532 4976.8879 251.3572 -113354.6348 1263.5999 1.4664 0.0000 35151.4094 -53130.6216 307.9748 -88282.0309 -52941.6586 309.5974 -11967.7930 -24.6774 457306.3438 12.4564 11.8810 SMD 2276200 -17.9031 -6.08215 -18.0961 0 -0 247.393 PRESSURE: 2276200 -12117.7 425.456 68.6992 425.456 -11056.9 80.256 75.3004 90.9988 -12858.1 GPRESSURE: 2276200 364.061 289.478 47.4441 294.329 904.262 -47.2956 -9.52681 10.934 -1108.64 PRESSAVG: 2276200 464.744 102.622 -43.4795 102.622 679.054 34.4825 -32.7367 39.0561 -1136.03 GPRESSAVG: 2276200 459.611 105.475 -38.2878 96.0638 684.184 47.4016 -39.9604 33.5338 -1141.68 ENERGY: 2276200 6269.0159 12193.9544 5016.5437 237.7884 -113377.5426 1286.7424 2.3679 0.0000 35170.0627 -53201.0672 308.1382 -88371.1299 -53013.3661 308.1701 -12010.9063 53.2294 456539.5607 2.5896 0.7054 SMD 2276300 -17.6037 -5.43339 -17.8185 0 -0 150.592 PRESSURE: 2276300 -12370.2 -8.15176 483.236 -8.15176 -11384.5 153.793 498.656 156.303 -13522.3 GPRESSURE: 2276300 329.92 -18.285 319.882 176.032 508.629 -160.583 311.965 -61.7146 -1389.83 PRESSAVG: 2276300 524.795 79.7516 13.3673 79.7516 712.965 -32.2252 20.7619 -22.7233 -1320.28 GPRESSAVG: 2276300 529.937 78.6186 19.7251 80.957 710.703 -23.0593 29.8637 -22.9315 -1316.85 ENERGY: 2276300 6379.5689 12224.4699 4988.6897 253.8692 -113520.2225 1291.1233 2.1965 0.0000 35182.0435 -53198.2615 308.2432 -88380.3050 -53013.5103 308.8248 -12425.6480 -183.7599 455882.4015 -27.5061 -25.4026 SMD 2276400 -17.467 -5.68709 -17.5206 0 -0 46.7549 PRESSURE: 2276400 -11884.3 -76.8762 -130.211 -76.8762 -10771.5 379.285 -129.998 385.851 -12846.7 GPRESSURE: 2276400 881.438 -97.4754 36.3348 -136.188 961.314 281.806 121.77 259.304 -749.084 PRESSAVG: 2276400 491.542 -15.819 90.5921 -15.819 732.426 34.2874 92.3931 44.2023 -1198.91 GPRESSAVG: 2276400 494.594 -18.6451 73.1448 -12.6941 726.495 32.3431 94.4268 42.6616 -1199.58 ENERGY: 2276400 6419.8432 12244.3982 5040.3361 230.1797 -113781.5330 1451.2855 1.4794 0.0000 35165.0490 -53228.9620 308.0943 -88394.0110 -53047.5393 308.8344 -11834.1828 364.5557 456015.4879 8.3540 7.1703 SMD 2276500 -17.9427 -6.10872 -17.4369 0 -0 17.349 PRESSURE: 2276500 -12141.3 17.8606 122.988 17.8606 -11295.9 -81.6984 138.854 -83.7013 -13576.3 GPRESSURE: 2276500 495.776 -207.243 282.985 -240.893 786.634 -9.24923 -86.7419 61.7568 -1414.64 PRESSAVG: 2276500 540.543 43.4388 74.7178 43.4388 768.161 60.5765 80.4954 61.5039 -1276.15 GPRESSAVG: 2276500 538.664 47.3599 82.0219 36.8321 776.782 57.571 74.609 66.621 -1279.04 ENERGY: 2276500 6399.8002 12127.1079 4970.8829 248.7382 -113579.3579 1380.2074 1.8196 0.0000 35281.6178 -53169.1839 309.1156 -88450.8017 -52982.3201 308.9302 -12337.8491 -44.0760 456865.6154 10.8495 12.1360 SMD 2276600 -17.6719 -6.26879 -17.6541 0 -0 92.4529 PRESSURE: 2276600 -12105.6 87.7974 -52.458 87.7974 -11857.5 -141.297 -50.6743 -138.711 -13651.7 GPRESSURE: 2276600 280.738 -13.233 93.814 -3.01511 425.045 92.9088 -78.8619 40.0881 -1504.18 PRESSAVG: 2276600 544.074 -1.87581 127.282 -1.87581 661.284 -4.93359 132.095 -3.3068 -1315.32 GPRESSAVG: 2276600 537.446 8.89287 122.117 -1.05531 669.596 -7.53067 127.746 -0.953122 -1316.18 ENERGY: 2276600 6362.4110 12301.1296 4968.6016 253.2252 -113285.1438 1128.5674 0.5829 0.0000 35192.1345 -53078.4915 308.3316 -88270.6260 -52884.4136 308.6227 -12538.2970 -266.1327 456388.5163 -36.6551 -36.3799 SMD 2276700 -17.4559 -6.09659 -17.7282 0 -0 117.826 PRESSURE: 2276700 -11887.4 -44.0888 -172.591 -44.0888 -11445.8 -399.799 -169.371 -398.394 -12412 GPRESSURE: 2276700 476.874 -90.3055 -41.6145 37.8089 678.315 -77.5787 -193.251 -172.402 -637.578 PRESSAVG: 2276700 459.581 29.1276 -20.5567 29.1276 708.224 20.1577 -18.685 19.6092 -1132.77 GPRESSAVG: 2276700 465.27 15.6996 -9.71608 41.6187 699.814 20.1234 -25.1933 16.3737 -1130.18 ENERGY: 2276700 6364.5473 12142.0854 5053.0812 238.7083 -113292.2420 1158.3111 0.4693 0.0000 35213.8070 -53121.2324 308.5215 -88335.0394 -52938.6179 309.2197 -11915.0476 172.5369 455964.4605 11.6800 11.6354 SMD 2276800 -17.2982 -6.12105 -17.5036 0 -0 39.4678 PRESSURE: 2276800 -12167.6 195.057 414.3 195.057 -12080.1 73.6625 425.939 76.2029 -13165.4 GPRESSURE: 2276800 236.737 212.544 193.019 204.363 423.587 137.308 63.5971 -32.0786 -1134.49 PRESSAVG: 2276800 408.766 42.9371 98.8628 42.9371 575.422 -68.2689 104.99 -64.9581 -1078.67 GPRESSAVG: 2276800 402.604 46.3676 94.3681 35.8007 578.193 -78.2824 111.043 -66.4513 -1081.16 ENERGY: 2276800 6437.6712 12204.6900 4994.4806 244.9373 -113213.6770 1049.9161 1.5401 0.0000 35174.0748 -53106.3670 308.1734 -88280.4418 -52925.2520 309.2858 -12471.0523 -158.0569 455718.5851 -31.4943 -33.4538 SMD 2276900 -17.2569 -6.44308 -17.1439 0 0 -85.8338 PRESSURE: 2276900 -11641.3 -55.7849 158.027 -55.7849 -11429 -134.103 179.411 -129.709 -13433.5 GPRESSURE: 2276900 829.698 -38.6584 -110.515 18.3795 618.026 -131.049 -11.0521 -88.8289 -1202.83 PRESSAVG: 2276900 652.166 23.8925 47.1219 23.8925 605.432 -41.5075 64.9756 -35.3706 -1159.26 GPRESSAVG: 2276900 660.423 15.5474 40.5463 31.146 599.7 -43.0614 69.4667 -25.4658 -1163.19 ENERGY: 2276900 6374.9373 12205.2115 4979.6629 246.2953 -113402.0752 1096.5065 3.5058 0.0000 35284.0483 -53211.9075 309.1369 -88495.9558 -53023.3958 308.7023 -12167.9093 81.6326 455331.7352 32.7783 32.3121 SMD 2277000 -17.4269 -6.46937 -17.2826 0 0 -37.9984 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2277000 -11481.9 -126.367 21.421 -126.367 -11381.4 164.523 43.5153 174.404 -13656 GPRESSURE: 2277000 655.255 52.5628 70.8207 -9.72391 509.915 234.447 176.318 136.767 -1507.43 PRESSAVG: 2277000 593.74 -139.656 101.814 -139.656 738.883 -105.937 124.036 -100.064 -1221.35 GPRESSAVG: 2277000 581.401 -134.444 110.968 -147.611 738.166 -98.6367 118.716 -104.126 -1217.34 TIMING: 2277000 CPU: 23345.7, 0.0230606/step Wall: 23345.7, 0.0230606/step, 31.9134 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2277000 6414.3980 12125.0698 4971.1795 246.8409 -113384.4338 1166.6351 2.8111 0.0000 35266.8675 -53190.6320 308.9864 -88457.4994 -52999.2457 309.1401 -12173.0939 -114.0850 455683.5575 37.0918 34.0753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2277000 WRITING COORDINATES TO DCD FILE AT STEP 2277000 WRITING COORDINATES TO RESTART FILE AT STEP 2277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2277000 FINISHED WRITING RESTART VELOCITIES SMD 2277100 -17.7856 -5.8406 -17.5941 0 -0 69.8485 PRESSURE: 2277100 -11593.1 16.6374 72.7624 16.6374 -11416.7 -90.1697 90.7921 -84.6777 -12613 GPRESSURE: 2277100 703.886 21.015 119.977 -120.619 979.081 76.4942 -18.3778 218.432 -811.174 PRESSAVG: 2277100 577.167 5.50341 -21.5799 5.50341 620.285 -58.9934 -4.25758 -49.5397 -1174.66 GPRESSAVG: 2277100 582.91 0.767562 -17.1676 7.71285 623.347 -63.1574 0.856448 -45.7916 -1172.96 ENERGY: 2277100 6296.7978 12188.6323 5056.1880 248.3253 -113405.3674 1312.5848 1.2376 0.0000 35196.8048 -53104.7969 308.3725 -88301.6017 -52913.8629 309.9279 -11874.2750 290.5979 455380.8861 7.5957 11.1005 SMD 2277200 -17.4591 -5.34993 -17.2068 0 0 -65.0249 PRESSURE: 2277200 -11600.5 236.294 108.361 236.294 -11601.9 -32.2253 126.552 -34.3842 -13253.8 GPRESSURE: 2277200 382.293 85.2878 57.9093 76.6324 848.351 183.305 140.868 -18.2457 -1589.63 PRESSAVG: 2277200 528.737 -32.6983 -0.175638 -32.6983 563.287 -82.1947 20.6566 -83.3363 -1120.7 GPRESSAVG: 2277200 535.154 -37.6557 -15.2153 -35.0086 568.339 -67.8479 19.8944 -77.553 -1128.15 ENERGY: 2277200 6412.8570 12230.9638 5016.2741 253.4064 -113146.9503 1040.9423 1.3604 0.0000 35106.7705 -53084.3758 307.5837 -88191.1462 -52897.0348 308.5370 -12152.0850 -119.6617 455727.3540 -9.5592 -8.2183 SMD 2277300 -17.6084 -5.8579 -16.9206 0 0 -164.817 PRESSURE: 2277300 -11622.4 115.377 413.176 115.377 -11828.6 78.6908 433.057 87.6758 -13228.7 GPRESSURE: 2277300 363.743 21.8446 394.015 118.283 359.734 24.8547 142.187 93.2951 -1438.64 PRESSAVG: 2277300 583.323 10.7954 1.03739 10.7954 653.51 11.0562 25.2731 9.75215 -1249.46 GPRESSAVG: 2277300 585.98 3.16594 3.06434 11.9597 645.96 2.40805 25.7555 5.54798 -1249.96 ENERGY: 2277300 6474.2752 12359.6891 5013.0998 244.7557 -113002.7073 791.7386 1.4742 0.0000 35024.8308 -53092.8441 306.8658 -88117.6749 -52909.0194 308.7602 -12226.5537 -238.3866 456627.0289 -4.2090 -6.0075 SMD 2277400 -17.9595 -6.40515 -17.0168 0 0 -131.731 PRESSURE: 2277400 -12312.9 61.7166 -221.585 61.7166 -11613.2 80.8525 -199.709 92.7476 -13630.6 GPRESSURE: 2277400 356.884 -166.264 -223.57 -45.8805 594.946 10.5281 -83.4183 75.9082 -1290.99 PRESSAVG: 2277400 608.248 -37.4797 -70.632 -37.4797 675.409 -14.681 -40.4189 -8.09402 -1272.28 GPRESSAVG: 2277400 606.636 -23.5219 -56.2177 -41.4265 674.413 -18.5684 -44.1156 -19.1213 -1256.51 ENERGY: 2277400 6379.0111 12270.1445 5037.7995 245.8280 -113440.7973 1199.9920 1.9223 0.0000 35129.1094 -53176.9906 307.7794 -88306.1000 -52998.3539 309.4197 -12518.8848 -113.0524 455594.6714 3.7914 8.1789 SMD 2277500 -17.702 -6.91557 -17.0127 0 0 -133.52 PRESSURE: 2277500 -11468.4 -94.5229 -193.362 -94.5229 -11659.7 -53.8541 -172.318 -42.9082 -12935 GPRESSURE: 2277500 918.51 -107.769 45.1556 -71.6774 726.384 -162.26 -42.7528 -163.265 -979.613 PRESSAVG: 2277500 614.33 -81.2494 -65.6439 -81.2494 661.838 -90.4892 -44.6372 -79.2528 -1304.91 GPRESSAVG: 2277500 616.895 -82.902 -67.2172 -83.5673 660.677 -82.3639 -45.6185 -76.0379 -1313.41 ENERGY: 2277500 6307.3224 12080.2580 4985.7618 261.0100 -113608.7206 1330.9294 2.0990 0.0000 35431.9367 -53209.4033 310.4326 -88641.3400 -53021.3647 308.4918 -12021.0317 221.7605 455039.8594 -9.5791 -11.9475 SMD 2277600 -17.3972 -6.54397 -17.1837 0 0 -74.4403 PRESSURE: 2277600 -11827 -105.504 -172.868 -105.504 -11800.2 274.712 -152.879 289.307 -12923.2 GPRESSURE: 2277600 580.568 -100.896 -119.312 -236.738 657.702 6.09314 -50.5112 -157.276 -830.862 PRESSAVG: 2277600 611.262 -52.5205 -56.6344 -52.5205 673.718 5.48901 -37.3289 17.5912 -1221.21 GPRESSAVG: 2277600 607.912 -51.793 -59.6388 -55.6704 672.705 1.06037 -38.3994 10.1518 -1218.85 ENERGY: 2277600 6354.4258 12254.0497 5030.0386 252.9178 -113307.4102 1013.6382 3.0367 0.0000 35229.9811 -53169.3224 308.6632 -88399.3035 -52982.4840 309.3655 -12183.4721 135.8025 454730.8235 21.2563 20.5879 SMD 2277700 -17.3074 -6.19522 -17.2175 0 0 -63.037 PRESSURE: 2277700 -12489 114.268 83.2768 114.268 -12560.1 261.419 102.097 281.195 -13372.1 GPRESSURE: 2277700 241.148 87.7916 116.088 -63.7122 -58.6444 149.366 80.5904 174.131 -1291.36 PRESSAVG: 2277700 602.721 -3.06535 -86.0568 -3.06535 619.823 64.3707 -66.7521 82.4504 -1204.8 GPRESSAVG: 2277700 599.202 4.18296 -92.8784 2.45325 623.13 70.4253 -64.0037 89.5994 -1205.67 ENERGY: 2277700 6485.0467 12102.8973 5019.5305 256.1758 -113107.7204 937.5569 3.5129 0.0000 35077.5846 -53225.4157 307.3280 -88303.0003 -53040.2232 308.7660 -12807.0899 -369.6188 455679.8343 5.9156 5.5544 SMD 2277800 -17.5177 -6.2951 -17.2167 0 0 -63.6671 PRESSURE: 2277800 -12042.5 -207.84 -180.187 -207.84 -11777.5 -73.0235 -164.774 -59.1659 -13392.5 GPRESSURE: 2277800 354.452 -216.674 75.8476 -227.834 198.196 -167.121 -79.4722 180.121 -1327.05 PRESSAVG: 2277800 714.255 -76.7705 -44.6553 -76.7705 514.728 83.8246 -25.7257 99.6255 -1167.01 GPRESSAVG: 2277800 704.919 -85.4095 -44.2473 -70.6989 506.547 73.5694 -19.5247 107.432 -1166.63 ENERGY: 2277800 6466.1546 12255.5796 5039.8206 254.4326 -113209.6413 1035.0726 3.1467 0.0000 34925.2047 -53230.2298 305.9929 -88155.4345 -53051.4041 308.3751 -12404.1884 -258.1339 454999.9729 20.6568 14.9460 SMD 2277900 -17.9574 -6.40416 -17.2659 0 0 -46.9426 PRESSURE: 2277900 -11496.6 36.4805 215.813 36.4805 -11742.9 9.41031 229.687 6.05099 -13056.1 GPRESSURE: 2277900 665.817 11.1446 141.229 67.5731 278.275 -13.1852 30.4383 -25.5979 -1151.69 PRESSAVG: 2277900 531.533 -75.7991 74.1239 -75.7991 628.903 54.715 98.8553 54.0326 -1148.84 GPRESSAVG: 2277900 537.57 -80.0041 72.5131 -76.7833 628.758 66.5949 106.626 55.2995 -1147.25 ENERGY: 2277900 6399.8986 12298.9522 4993.4486 263.0538 -113520.2950 1169.0705 2.1298 0.0000 35144.1731 -53249.5685 307.9114 -88393.7415 -53065.5688 309.2135 -12098.5503 -69.1997 454767.9543 3.8651 6.3600 SMD 2278000 -17.6233 -6.34748 -17.2005 0 0 -70.0157 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2278000 -10781.2 -127.246 222.467 -127.246 -11018.4 234.454 235.506 239.533 -13345.8 GPRESSURE: 2278000 1037.34 143.746 59.0856 11.7891 704 330.832 87.0364 108.069 -1191.19 PRESSAVG: 2278000 500.331 -36.3763 52.0285 -36.3763 725.647 177.053 65.4757 179.486 -1330.5 GPRESSAVG: 2278000 503.773 -17.8866 39.4328 -46.1276 739.105 171.198 52.9403 161.196 -1330.75 TIMING: 2278000 CPU: 23368.8, 0.0230691/step Wall: 23368.8, 0.0230691/step, 31.9187 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2278000 6322.7746 12283.1177 4963.2578 250.3198 -113723.4434 1252.5171 2.6153 0.0000 35384.4353 -53264.4059 310.0164 -88648.8412 -53077.9385 309.3121 -11715.1157 183.3833 454488.9091 -34.8390 -29.2899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2278000 WRITING COORDINATES TO DCD FILE AT STEP 2278000 WRITING COORDINATES TO RESTART FILE AT STEP 2278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2278000 FINISHED WRITING RESTART VELOCITIES SMD 2278100 -17.3563 -6.28466 -17.292 0 0 -38.5474 PRESSURE: 2278100 -11324.7 -116.869 350.516 -116.869 -11364.8 179.36 365.607 195.068 -13486.6 GPRESSURE: 2278100 703.039 12.5963 422.307 -6.21655 520.152 35.4797 77.4311 151.48 -1100.08 PRESSAVG: 2278100 502.746 -148.073 74.2343 -148.073 717.964 59.0834 87.7272 71.3279 -1185.38 GPRESSAVG: 2278100 509.46 -147.809 98.4291 -149.431 713.334 55.6815 76.2138 77.339 -1185.36 ENERGY: 2278100 6318.3341 12194.9610 4949.7929 248.2762 -113263.4405 1077.3584 2.3808 0.0000 35295.2477 -53177.0892 309.2350 -88472.3369 -52990.1448 308.9398 -12058.6897 41.0357 455373.3588 11.7779 12.4769 SMD 2278200 -17.8349 -6.40291 -17.1484 0 0 -88.778 PRESSURE: 2278200 -12163.6 -177.668 224.921 -177.668 -11984.4 129.015 248.065 149.964 -13707.5 GPRESSURE: 2278200 86.1787 -83.2653 171.023 -26.7058 279.589 135.753 170.254 -8.93721 -1623.13 PRESSAVG: 2278200 495.596 -45.8558 30.6152 -45.8558 724.128 13.8262 50.874 32.889 -1210.18 GPRESSAVG: 2278200 488.233 -55.0848 23.2356 -39.7931 723.346 14.8195 62.6776 40.0066 -1209.04 ENERGY: 2278200 6363.5555 12239.4682 5000.7654 223.7547 -113364.0865 964.6856 3.2678 0.0000 35363.1429 -53205.4465 309.8299 -88568.5894 -53018.8191 308.8858 -12618.5030 -419.1210 456307.5943 3.1819 0.8470 SMD 2278300 -17.8163 -6.44036 -17.12 0 0 -98.9993 PRESSURE: 2278300 -12247.9 -289.553 257.743 -289.553 -11546.4 42.7398 276.915 67.9764 -13164.7 GPRESSURE: 2278300 153.573 -160.073 212.318 -151.157 563.585 229.718 191.245 5.81407 -1260.53 PRESSAVG: 2278300 501.053 -40.0623 115.844 -40.0623 691.108 31.4549 151.683 50.2817 -1136.8 GPRESSAVG: 2278300 498.283 -30.9834 128.306 -38.5781 695.722 36.9436 149.455 45.3237 -1146.53 ENERGY: 2278300 6330.3490 12344.3486 4999.3665 242.0789 -113355.8732 1224.8524 4.6369 0.0000 35002.0607 -53208.1801 306.6663 -88210.2408 -53024.4090 308.6232 -12319.6731 -181.1252 456312.9075 18.4549 15.8237 SMD 2278400 -17.2021 -6.18397 -17.3103 0 0 -33.2471 PRESSURE: 2278400 -11692.1 18.4217 452.404 18.4217 -11098.7 -6.04279 456.428 5.08932 -13533.4 GPRESSURE: 2278400 836.745 -190.397 303.32 71.7154 1007.07 131.344 105.076 118.027 -1208.24 PRESSAVG: 2278400 480.557 33.9357 78.6129 33.9357 700.255 107.251 88.3958 123.145 -1292.38 GPRESSAVG: 2278400 478.088 23.1546 72.2138 34.4976 690.402 102.453 88.0163 125.742 -1284.18 ENERGY: 2278400 6352.7629 12180.5649 4987.1329 246.1367 -113730.2275 1402.8220 1.3844 0.0000 35371.1737 -53188.2500 309.9002 -88559.4237 -53005.1217 308.9212 -12108.0791 211.8582 454552.5897 -37.1879 -38.5627 SMD 2278500 -16.974 -6.25089 -17.0334 0 0 -129.789 PRESSURE: 2278500 -11609.6 259.287 425.057 259.287 -10934.2 49.7397 437.233 72.0548 -13409.3 GPRESSURE: 2278500 813.219 189.077 306.647 179.754 1175.23 -108.682 175.748 38.7573 -1011.66 PRESSAVG: 2278500 421.88 46.8529 83.0147 46.8529 752.266 21.1913 88.218 39.6618 -1138.73 GPRESSAVG: 2278500 424.893 48.3832 76.7596 45.2724 760.154 17.4334 89.3869 33.9533 -1139.29 ENERGY: 2278500 6335.3548 12211.8554 5007.6388 251.5355 -113624.8764 1264.7999 2.9838 0.0000 35429.5515 -53121.1568 310.4117 -88550.7083 -52930.5506 309.4663 -11984.3779 325.5946 454758.1152 11.8048 15.2535 SMD 2278600 -17.2235 -6.22875 -16.8927 0 0 -179.022 PRESSURE: 2278600 -12130.8 37.2833 127.152 37.2833 -11840.7 -109.017 141.641 -79.7391 -14004.1 GPRESSURE: 2278600 86.0456 -168.6 94.6933 -235.435 240.226 -48.5435 224.583 -31.387 -1980.47 PRESSAVG: 2278600 482.903 57.7891 109.407 57.7891 812.431 -47.4853 122.608 -23.4982 -1306.76 GPRESSAVG: 2278600 487.12 49.9513 115.774 64.7141 808.803 -44.7889 128.657 -20.2277 -1309.56 ENERGY: 2278600 6367.3803 12301.2343 5038.7882 261.0538 -113092.0454 804.8490 4.7899 0.0000 35152.5824 -53161.3674 307.9851 -88313.9498 -52975.2673 308.9810 -12658.5147 -551.3999 454904.9137 -3.8072 -4.5454 SMD 2278700 -17.5724 -6.18701 -17.2058 0 0 -70.6069 PRESSURE: 2278700 -10779.8 302.763 331.068 302.763 -11247.3 -23.3966 344.366 -4.34613 -13091.2 GPRESSURE: 2278700 1064.52 200.824 268.197 96.6991 980.721 154.103 63.71 -5.83103 -944.054 PRESSAVG: 2278700 619.419 11.6937 141.767 11.6937 648.215 41.9353 156.906 69.0061 -1287.73 GPRESSAVG: 2278700 621.663 21.5754 143.81 9.7146 653.998 44.8943 156.039 75.269 -1294.03 ENERGY: 2278700 6341.7392 12245.5086 5063.0257 237.0842 -113561.5026 1286.4760 2.3212 0.0000 35256.8247 -53128.5229 308.8984 -88385.3476 -52939.4743 309.3036 -11706.1104 367.0609 454014.2193 -6.6991 -6.1242 SMD 2278800 -17.2357 -6.10433 -17.3167 0 0 -32.3981 PRESSURE: 2278800 -11807.9 66.867 -123.684 66.867 -12281.7 24.1421 -107.16 33.4696 -13442.8 GPRESSURE: 2278800 372.591 -36.5781 -179.416 137.923 152.485 198.704 -54.3732 71.6533 -1578.16 PRESSAVG: 2278800 695.745 33.3547 49.3354 33.3547 638.787 67.8876 62.2581 82.0834 -1277.73 GPRESSAVG: 2278800 694.546 30.1315 38.8476 35.9738 642.489 66.0283 66.0398 77.7701 -1269.86 ENERGY: 2278800 6264.5183 12402.6669 5008.3818 242.3999 -113372.6332 1123.0843 2.2078 0.0000 35188.4530 -53140.9212 308.2993 -88329.3742 -52958.4164 309.2516 -12510.7934 -351.0264 455195.3992 18.9327 22.3911 SMD 2278900 -17.4637 -6.25609 -17.2516 0 0 -55.3638 PRESSURE: 2278900 -11642.1 34.4696 -308.856 34.4696 -11397.5 -122.154 -293.125 -116.493 -13238 GPRESSURE: 2278900 675.195 49.0963 -227.181 48.3716 841.536 -16.289 -122.651 -4.68178 -1203.01 PRESSAVG: 2278900 592.129 30.2706 59.0913 30.2706 642.859 61.1605 75.0974 65.6134 -1246.84 GPRESSAVG: 2278900 595.488 38.4062 54.5955 25.5848 639.125 56.7502 78.5401 63.7525 -1250.94 ENERGY: 2278900 6301.8006 12320.6483 5050.5955 253.2075 -113461.0373 1182.3616 2.8546 0.0000 35188.7331 -53160.8361 308.3018 -88349.5692 -52977.5306 309.6037 -12092.5425 104.5753 454196.7618 -3.9494 -5.4421 SMD 2279000 -17.7987 -6.18747 -17.1721 0 0 -83.3493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2279000 -11376 -51.6839 16.7097 -51.6839 -11271 334.791 39 328.847 -12865.4 GPRESSURE: 2279000 1226.71 1.52861 93.5147 28.1711 1087.22 224.378 42.2171 298.417 -558.379 PRESSAVG: 2279000 493.44 19.3555 155.452 19.3555 659.617 51.2721 174.266 52.1348 -1117.31 GPRESSAVG: 2279000 488.921 8.99589 166.542 11.5183 655.7 56.5976 158.965 57.5311 -1111.57 TIMING: 2279000 CPU: 23391.9, 0.0230856/step Wall: 23391.9, 0.0230856/step, 31.935 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2279000 6300.2734 12235.4835 5031.8063 252.6372 -113927.7042 1521.3434 3.0900 0.0000 35357.6161 -53225.4544 309.7814 -88583.0706 -53030.3051 308.7082 -11837.4731 585.1837 453642.6154 11.9149 11.0182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2279000 WRITING COORDINATES TO DCD FILE AT STEP 2279000 WRITING COORDINATES TO RESTART FILE AT STEP 2279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2279000 FINISHED WRITING RESTART VELOCITIES SMD 2279100 -17.6967 -5.99574 -17.1197 0 0 -101.905 PRESSURE: 2279100 -12489.3 314.163 410.033 314.163 -12002.4 99.4402 429.695 105.144 -13475 GPRESSURE: 2279100 257.591 191.723 252.421 147.637 320.646 94.724 181.599 138.2 -1380.6 PRESSAVG: 2279100 568.287 -17.2664 155.042 -17.2664 644.315 47.7094 181.62 47.4802 -1194.46 GPRESSAVG: 2279100 573.957 -25.7283 155.225 -8.14505 641.485 48.6051 188.55 39.6371 -1192.33 ENERGY: 2279100 6410.0129 12279.9125 4988.8558 253.8148 -113365.9110 1012.8126 2.0354 0.0000 35206.3303 -53212.1367 308.4560 -88418.4670 -53027.7948 309.2515 -12655.5381 -267.4535 454103.8001 6.0457 7.7042 SMD 2279200 -17.3904 -5.52416 -17.307 0 0 -37.1835 PRESSURE: 2279200 -11959.3 77.2603 -48.7901 77.2603 -11587.2 370.397 -39.9501 377.52 -12704 GPRESSURE: 2279200 493.284 -55.7643 -27.7666 51.342 772.536 55.8273 83.7005 159.715 -1059.77 PRESSAVG: 2279200 443.945 -98.0716 -5.99214 -98.0716 743.631 83.8256 9.31276 88.3875 -1119.4 GPRESSAVG: 2279200 437.471 -86.0795 -15.923 -107.476 749.106 77.2616 4.72565 89.0141 -1124.36 ENERGY: 2279200 6365.3250 12329.4809 5011.3401 248.9244 -113479.4511 1245.1872 1.5255 0.0000 35139.7508 -53137.9173 307.8726 -88277.6681 -52957.0742 309.2579 -12083.5208 68.6839 455180.9216 22.7268 20.7394 LDB: ============= START OF LOAD BALANCING ============== 23404.1 LDB: ============== END OF LOAD BALANCING =============== 23404.1 SMD 2279300 -17.6923 -6.31748 -17.2005 0 0 -74.5303 PRESSURE: 2279300 -11963.3 333.439 -216.372 333.439 -11067 192.717 -203.499 197.8 -12743.9 GPRESSURE: 2279300 617.703 135.597 -40.5769 199.27 1145.15 -90.1783 -200.526 -64.3769 -806.877 PRESSAVG: 2279300 472.508 76.1273 9.90473 76.1273 764.15 51.8216 22.9441 55.0503 -1189.37 GPRESSAVG: 2279300 472.021 81.4978 20.8963 71.284 753.467 58.776 19.9056 61.1647 -1180.3 ENERGY: 2279300 6364.4730 12209.1875 5010.6560 246.8311 -113886.0489 1390.6713 1.8351 0.0000 35514.6646 -53147.7303 311.1574 -88662.3949 -52962.8088 309.5116 -11924.7229 318.6573 454461.0577 15.7643 15.0621 LDB: ============= START OF LOAD BALANCING ============== 23406.4 LDB: TIME 23406.4 LOAD: AVG 1.5057 MAX 1.55078 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22067 LDB: TIME 23406.4 LOAD: AVG 1.5057 MAX 1.55078 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22067 LDB: ============== END OF LOAD BALANCING =============== 23406.4 SMD 2279400 -17.8344 -6.34554 -17.3497 0 0 -23.0486 PRESSURE: 2279400 -11675.6 49.3384 11.7192 49.3384 -11574.1 665.434 32.9155 670.717 -12741.4 GPRESSURE: 2279400 703.002 -12.3999 92.778 120.875 647.412 333.433 16.6115 368.613 -1032.65 PRESSAVG: 2279400 415.139 -33.2754 -41.5338 -33.2754 717.988 117.354 -22.3671 123.821 -1111.55 GPRESSAVG: 2279400 421.098 -39.6148 -48.3269 -23.5506 719.681 114.235 -10.7043 120.975 -1114.86 ENERGY: 2279400 6371.0984 12215.1488 5007.7986 258.6034 -113801.7191 1355.0188 3.5903 0.0000 35385.1767 -53205.2842 310.0229 -88590.4609 -53020.3479 310.5328 -11997.0205 105.9231 455079.3710 7.1914 8.6393 SMD 2279500 -17.8315 -6.30199 -17.1752 0 0 -83.9847 PRESSURE: 2279500 -11501.9 -103.585 180.51 -103.585 -11391.3 41.498 204.203 45.8562 -12700.9 GPRESSURE: 2279500 834.609 -180.889 234.8 -128.293 978.084 115.176 -42.5315 -122.155 -768.372 PRESSAVG: 2279500 498.087 -180.508 -51.3428 -180.508 639.149 60.1974 -25.0534 61.1474 -1116.59 GPRESSAVG: 2279500 492.504 -184.837 -58.8083 -173.605 650.213 58.0146 -33.8982 68.2775 -1122.42 ENERGY: 2279500 6405.2740 12390.2021 4985.3899 249.1096 -113856.0629 1454.0492 3.9743 0.0000 35272.3131 -53095.7507 309.0341 -88368.0638 -52909.6228 309.6746 -11864.7022 348.1072 454821.3197 6.8813 6.7654 SMD 2279600 -17.7707 -5.76513 -17.2181 0 0 -69.4361 PRESSURE: 2279600 -12539.5 1.03146 -51.0953 1.03146 -12096.8 283.194 -20.8741 281.703 -13888 GPRESSURE: 2279600 -144.657 -50.7181 -62.0792 8.15963 206.994 367.328 -94.5771 351.059 -1608.57 PRESSAVG: 2279600 423.564 -116.21 1.93031 -116.21 743.827 120.78 25.3577 120.035 -1164.4 GPRESSAVG: 2279600 422.306 -111.499 9.78682 -119.917 742.44 117.346 24.4083 123.958 -1157.15 ENERGY: 2279600 6449.5469 12169.6452 4997.3782 257.5541 -113705.1785 1278.2014 3.1905 0.0000 35289.0445 -53260.6177 309.1807 -88549.6622 -53079.1693 309.5219 -12841.4298 -515.4121 456430.4551 0.9980 2.5318 SMD 2279700 -17.2701 -5.90756 -17.3257 0 0 -32.4049 PRESSURE: 2279700 -11728.4 318.401 144.014 318.401 -11524.7 239.21 171.485 239.988 -13082.6 GPRESSURE: 2279700 733.085 293.16 -50.1916 223.126 707.386 220.881 112.496 247.732 -1020.65 PRESSAVG: 2279700 521.044 -78.9658 -55.8947 -78.9658 514.164 91.7561 -25.0732 95.8479 -1062.34 GPRESSAVG: 2279700 518.027 -79.7651 -51.7134 -84.5427 511.279 106.808 -29.5085 99.4222 -1060.79 ENERGY: 2279700 6335.7656 12246.3854 5011.8815 249.6705 -113798.8980 1362.9287 4.4049 0.0000 35265.7969 -53322.0645 308.9770 -88587.8614 -53134.7838 309.8160 -12111.9043 139.9403 456366.2493 -9.0431 -10.4928 SMD 2279800 -16.9066 -6.34335 -16.9623 0 0 -159.002 PRESSURE: 2279800 -11658.1 543.006 88.2976 543.006 -12046.3 -45.2562 113.747 -58.9088 -13549.1 GPRESSURE: 2279800 628.725 205.268 84.1917 291.077 435.181 176.731 102.592 55.8928 -1203.31 PRESSAVG: 2279800 497.68 26.6836 -63.1896 26.6836 602.619 66.6216 -35.1487 57.9118 -1127.58 GPRESSAVG: 2279800 501.743 23.7289 -72.4662 24.3788 596.118 61.2613 -33.1614 47.7289 -1129.62 ENERGY: 2279800 6343.8444 12160.0702 4984.8750 256.5175 -113745.8913 1458.8535 3.0843 0.0000 35247.1741 -53291.4723 308.8138 -88538.6465 -53099.8344 309.0896 -12417.8366 -46.4682 456287.3781 -9.0946 -10.5854 SMD 2279900 -17.1005 -6.53096 -17.4168 0 0 -1.46499 PRESSURE: 2279900 -11778.3 260.175 -43.0799 260.175 -12119.2 -0.68356 -12.9215 -15.224 -14280.4 GPRESSURE: 2279900 -19.2061 -65.2414 49.9059 73.5123 156.367 55.238 -121.392 11.3575 -1987.92 PRESSAVG: 2279900 578.507 13.3113 -61.6756 13.3113 666.624 66.4124 -34.1102 53.1318 -1215.6 GPRESSAVG: 2279900 578.388 13.0356 -54.7876 22.5975 670.156 61.9483 -34.4654 61.0513 -1222.3 ENERGY: 2279900 6380.0671 12227.5499 4980.2688 247.1889 -113638.8247 1149.7463 4.7982 0.0000 35278.4692 -53370.7364 309.0880 -88649.2056 -53180.4591 308.7829 -12725.9587 -616.9214 457018.3370 9.8450 8.7472 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2280000 -17.1017 -6.30844 -17.6483 0 -0 78.6175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2280000 -10746.1 535.45 -293.204 535.45 -11131.3 98.9175 -275.948 84.8156 -13065.4 GPRESSURE: 2280000 1232.52 212.311 -274.842 138.538 809.016 93.7932 -10.6931 141.397 -674.948 PRESSAVG: 2280000 526.499 70.409 -55.6016 70.409 639.316 121.81 -30.4207 107.576 -1252.23 GPRESSAVG: 2280000 530.526 77.2422 -55.9608 63.7268 639.191 121.155 -20.1518 104.396 -1249.21 TIMING: 2280000 CPU: 23414.9, 0.0230405/step Wall: 23414.9, 0.0230405/step, 31.8663 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280000 6380.3541 12243.4314 5004.2505 237.1820 -114124.9097 1614.2275 2.6386 0.0000 35219.7419 -53423.0838 308.5735 -88642.8257 -53238.1264 308.4787 -11647.5935 455.5290 455634.0649 -28.8050 -26.4980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2280000 WRITING COORDINATES TO DCD FILE AT STEP 2280000 WRITING COORDINATES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART VELOCITIES SMD 2280100 -17.3921 -6.15256 -17.4708 0 -0 16.6054 PRESSURE: 2280100 -11606.4 29.3888 -134.319 29.3888 -11432.8 44.0195 -119.759 34.752 -13574.8 GPRESSURE: 2280100 584.929 -0.216362 -29.8002 -276.162 525.045 158.032 -99.0271 73.5617 -1299.43 PRESSAVG: 2280100 652.533 104.322 -85.5743 104.322 594.651 162.192 -70.0729 150.175 -1289.83 GPRESSAVG: 2280100 656.785 102.831 -78.9073 105.847 596.18 172.369 -77.3594 137.994 -1286.34 ENERGY: 2280100 6418.4336 12302.5281 4973.6632 239.1425 -113803.7809 1343.1518 1.9042 0.0000 35160.3657 -53364.5917 308.0533 -88524.9574 -53183.1896 308.8168 -12204.6508 -63.1524 455873.9603 -14.2161 -11.1252 SMD 2280200 -17.3918 -5.96344 -17.4038 0 0 -7.02447 PRESSURE: 2280200 -11961.6 60.322 96.8409 60.322 -11810.6 -471.336 107.833 -475.467 -13244.8 GPRESSURE: 2280200 800.979 48.0373 111.349 63.2689 548.85 -182.493 22.8317 -244.836 -921.967 PRESSAVG: 2280200 608.405 150.016 -187.34 150.016 532.589 6.14839 -175.22 1.96298 -1189.82 GPRESSAVG: 2280200 611.896 142.225 -192.707 141.919 540.194 7.23914 -176.114 10.2472 -1194.94 ENERGY: 2280200 6381.3051 12236.1378 5023.0801 249.5413 -114125.8298 1625.7256 1.3683 0.0000 35204.4257 -53404.2459 308.4393 -88608.6716 -53215.8912 309.1123 -12338.9854 142.6207 455256.5937 -16.2739 -14.2817 SMD 2280300 -17.1132 -5.74493 -17.3998 0 0 -8.73898 PRESSURE: 2280300 -11737.6 97.8095 25.9802 97.8095 -11673.1 -322.855 48.4532 -323.571 -13334.4 GPRESSURE: 2280300 785.057 79.6855 -39.5721 65.1207 601.862 -114.686 158.132 -69.3605 -1298.49 PRESSAVG: 2280300 556.671 50.9284 -106.152 50.9284 624.243 17.8696 -89.0209 15.5267 -1084.37 GPRESSAVG: 2280300 553.628 61.2744 -114.112 54.5642 605.105 7.40833 -84.1881 24.0404 -1086.99 ENERGY: 2280300 6415.4303 12392.6509 4940.9186 267.0329 -113500.8886 1249.5002 2.7510 0.0000 34996.8423 -53235.7624 306.6206 -88232.6047 -53049.5189 308.6862 -12248.3553 29.4751 455132.1081 32.1807 23.9127 SMD 2280400 -17.488 -5.36226 -17.4625 0 -0 12.6779 PRESSURE: 2280400 -11851.8 253.65 -260.248 253.65 -11562.2 59.6525 -242.314 55.7863 -13055.7 GPRESSURE: 2280400 1068.14 130.69 -173.745 336.663 707.533 42.1417 -98.1844 -72.1803 -1042.94 PRESSAVG: 2280400 621.026 112.62 -114.888 112.62 634.872 55.3141 -94.5704 54.7648 -1126.64 GPRESSAVG: 2280400 618.213 105.133 -102.247 111.334 648.168 50.3321 -102.699 42.2025 -1128.07 ENERGY: 2280400 6309.9305 12164.2263 4969.5155 254.7963 -113768.2377 1479.5824 2.4082 0.0000 35349.8687 -53237.9098 309.7136 -88587.7785 -53049.9441 308.9220 -12156.5942 244.2440 454285.0123 43.0874 46.1027 SMD 2280500 -17.6227 -5.54578 -17.1356 0 0 -101.226 PRESSURE: 2280500 -12551.6 -167.4 98.1253 -167.4 -11356.9 6.26666 114.674 9.48229 -13462.1 GPRESSURE: 2280500 70.6578 -9.65694 78.6415 -260.148 627.48 -26.1224 250.022 -116.771 -1297.81 PRESSAVG: 2280500 461.123 90.5025 -26.6248 90.5025 596.061 -5.47486 -1.73181 -6.76762 -1016.83 GPRESSAVG: 2280500 457.957 96.3712 -36.7238 88.6376 603.512 -3.25469 7.14274 -11.8477 -1011.16 ENERGY: 2280500 6461.9294 12223.7821 4984.9233 237.0760 -113477.9699 1131.3218 1.4695 0.0000 35145.7271 -53291.7407 307.9250 -88437.4678 -53105.9209 308.8333 -12456.8618 -199.8918 455401.5289 13.4518 16.7700 SMD 2280600 -16.9876 -5.74585 -17.2228 0 0 -71.2866 PRESSURE: 2280600 -12024.5 -163.693 513.82 -163.693 -11417 413.973 530.438 419.322 -12602.8 GPRESSURE: 2280600 386.943 -21.6778 153.733 -146.361 857.278 258.459 174.99 168.011 -610.222 PRESSAVG: 2280600 548.393 19.014 68.361 19.014 679.012 172.184 86.1071 179.731 -1150.93 GPRESSAVG: 2280600 541.656 16.1081 75.4395 27.3137 678.716 173.279 79.6767 182.069 -1157.49 ENERGY: 2280600 6373.3380 12308.2207 4967.9120 241.0663 -113714.9211 1366.4421 2.0261 0.0000 35165.3641 -53290.5518 308.0970 -88455.9159 -53101.3206 309.0402 -12014.7655 211.3330 454855.7045 25.4925 20.9592 SMD 2280700 -16.6475 -6.11898 -17.5978 0 -0 58.6451 PRESSURE: 2280700 -12016 59.6904 166.083 59.6904 -11587.2 324.173 179.751 328.406 -13179.5 GPRESSURE: 2280700 195.083 81.5529 -59.0991 187.182 767.899 205.83 -36.3785 -4.03148 -990.454 PRESSAVG: 2280700 521.262 173.4 -65.6149 173.4 647.456 119.424 -50.093 125.911 -1186.54 GPRESSAVG: 2280700 521.044 165.711 -71.4675 176.902 645.714 122.271 -57.4157 131.278 -1182.04 ENERGY: 2280700 6384.6268 12330.2415 5064.4736 264.0929 -113500.4091 1165.8495 1.3504 0.0000 35087.5077 -53202.2667 307.4149 -88289.7745 -53013.6969 308.5448 -12260.9147 -9.1573 455221.1423 -5.9393 -5.0929 SMD 2280800 -16.6792 -6.384 -17.724 0 -0 102.146 PRESSURE: 2280800 -11868.5 270.017 5.70309 270.017 -11960.2 96.6486 18.0221 103.115 -13452.5 GPRESSURE: 2280800 407.907 106.927 -83.6553 132.588 377.829 0.459887 59.0083 -156.814 -1573.22 PRESSAVG: 2280800 451.593 110.715 27.9383 110.715 506.409 138.365 40.2579 143.072 -1007.74 GPRESSAVG: 2280800 455.926 115.375 42.8283 97.4375 507.193 135.772 53.8314 126.855 -1011.23 ENERGY: 2280800 6389.2683 12342.3802 4997.1967 244.5245 -113597.1028 1157.6238 1.6944 0.0000 35279.4999 -53184.9150 309.0970 -88464.4148 -52995.9718 309.0558 -12427.0647 -262.4963 455439.6307 -16.5786 -16.0377 SMD 2280900 -16.6889 -6.0252 -17.154 0 0 -96.2284 PRESSURE: 2280900 -11015.1 122.074 -50.9665 122.074 -11304.8 194.482 -36.9946 208.17 -13103.5 GPRESSURE: 2280900 1181.47 -121.453 -40.934 -129.742 969.42 270.826 -221.126 232.759 -994.53 PRESSAVG: 2280900 466.698 57.4277 -108.699 57.4277 719.844 134.351 -95.6923 145.966 -1160.94 GPRESSAVG: 2280900 470.789 54.2336 -107.201 59.4859 713.321 134.102 -94.8805 150.588 -1156.76 ENERGY: 2280900 6309.6926 12360.8674 4918.9318 255.4524 -113151.2260 902.6424 2.0040 0.0000 35197.5879 -53204.0475 308.3794 -88401.6355 -53014.5386 308.8986 -11807.8312 385.4521 456144.4362 8.5337 9.1180 SMD 2281000 -17.2622 -6.05732 -16.7878 0 0 -223.776 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2281000 -11850.9 309.617 108.766 309.617 -11520.7 411.153 128.871 425.222 -13568.7 GPRESSURE: 2281000 532.233 64.1289 -89.7177 187.047 631.602 184.581 55.7578 340.755 -1417.87 PRESSAVG: 2281000 416.069 84.2303 104.8 84.2303 653.256 128.928 121.483 142.834 -1119.74 GPRESSAVG: 2281000 415.233 92.0996 89.4855 84.8326 650.679 129.288 117.239 142.929 -1119.21 TIMING: 2281000 CPU: 23437.8, 0.0229023/step Wall: 23437.8, 0.0229023/step, 31.6688 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2281000 6379.6803 12229.8273 4940.3250 233.0148 -113650.4923 1356.4591 2.9182 0.0000 35417.0678 -53091.1998 310.3023 -88508.2677 -52894.8208 308.6735 -12313.4304 -84.6779 455511.6780 -16.8057 -17.7653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2281000 WRITING COORDINATES TO DCD FILE AT STEP 2281000 WRITING COORDINATES TO RESTART FILE AT STEP 2281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2281000 FINISHED WRITING RESTART VELOCITIES SMD 2281100 -17.6601 -5.57044 -17.2514 0 0 -63.0753 PRESSURE: 2281100 -11594.4 279.414 110.441 279.414 -11275.9 224.762 124.157 225.414 -13134.4 GPRESSURE: 2281100 704.4 37.4831 64.4452 202.829 1008.43 112.423 153.099 9.02792 -1044.03 PRESSAVG: 2281100 444.867 34.4358 -20.5302 34.4358 797.96 88.5623 -1.16839 94.1872 -1256.4 GPRESSAVG: 2281100 450.726 33.3285 -22.5462 36.4783 796.022 91.9694 1.41809 104.392 -1253.63 ENERGY: 2281100 6334.3369 12321.0055 4943.0618 230.8524 -113555.3238 1336.8747 2.3943 0.0000 35291.5130 -53095.2851 309.2023 -88386.7981 -52894.9562 309.5424 -12001.5587 222.9353 455351.9825 -4.5230 -2.2949 SMD 2281200 -17.4753 -5.27282 -17.8131 0 -0 131.68 PRESSURE: 2281200 -11613.3 169.298 -417.901 169.298 -12040.9 139.065 -405.455 143.275 -13392.1 GPRESSURE: 2281200 359.948 232.914 -329.951 3.02266 389.82 -18.8595 -123.811 -61.4198 -1396.21 PRESSAVG: 2281200 520.834 39.4457 8.05143 39.4457 652.206 90.2504 32.9865 87.8128 -1103.26 GPRESSAVG: 2281200 509.888 31.5656 13.1544 38.5173 660.791 89.1521 35.3514 75.1544 -1112.8 ENERGY: 2281200 6441.3802 12313.0627 5000.9031 261.8591 -113417.9295 999.1550 2.4249 0.0000 35233.0944 -53166.0501 308.6905 -88399.1446 -52984.0062 308.6701 -12348.7714 -215.4802 455967.7613 23.2608 19.2914 SMD 2281300 -17.2691 -6.02439 -17.4796 0 -0 15.5004 PRESSURE: 2281300 -11762.1 156.077 -241.993 156.077 -11064.2 -211.729 -222.562 -205.714 -13342.6 GPRESSURE: 2281300 239.729 75.0826 -138.257 15.359 988.71 -24.6115 -17.2577 22.8623 -1419.02 PRESSAVG: 2281300 478.55 53.1452 -37.4094 53.1452 737.969 119.906 -21.251 125.023 -1256.32 GPRESSAVG: 2281300 485.671 72.1591 -34.1774 57.3557 729.393 127.993 -29.2872 132.415 -1249.61 ENERGY: 2281300 6504.9461 12295.2498 5044.4593 253.9058 -113425.4432 1166.7079 2.9212 0.0000 34998.9893 -53158.2637 306.6394 -88157.2530 -52983.0560 309.3028 -12056.2633 -63.5260 455381.0998 -13.2659 -11.5157 SMD 2281400 -17.5463 -6.41099 -16.931 0 0 -175.451 PRESSURE: 2281400 -11404.6 -192.13 -394.767 -192.13 -10831.7 176.105 -375.428 181.467 -12692.5 GPRESSURE: 2281400 930.473 -102.978 -207.485 42.3219 1144.92 283.279 -272.329 172.167 -687.955 PRESSAVG: 2281400 518.583 40.7405 -32.468 40.7405 763.565 24.429 -11.5228 27.7659 -1235.23 GPRESSAVG: 2281400 528.242 43.6177 -36.2183 41.0729 768.454 22.0456 -16.091 32.1639 -1241.5 ENERGY: 2281400 6502.6779 12246.8363 4990.0462 255.0617 -113541.0240 1360.1216 2.1874 0.0000 35041.2167 -53142.8763 307.0093 -88184.0929 -52958.2567 309.1923 -11642.9140 462.4810 455250.0910 15.6412 18.3979 SMD 2281500 -17.5112 -6.15393 -16.8998 0 0 -186.626 PRESSURE: 2281500 -11837.9 -298.763 -137.894 -298.763 -11344.3 36.6423 -124.391 35.7277 -13752.7 GPRESSURE: 2281500 369.233 -113.124 -94.8197 -240.856 641.48 220.139 -61.0177 296.058 -1497.48 PRESSAVG: 2281500 474.422 -35.2032 -128.562 -35.2032 700.919 0.715843 -112.801 6.37023 -1276.93 GPRESSAVG: 2281500 470.452 -49.4267 -129.276 -36.7699 710.028 -0.338352 -108.7 1.51003 -1271.81 ENERGY: 2281500 6449.8653 12327.4581 4981.2302 251.9293 -113457.8799 1155.5562 1.1223 0.0000 35179.0742 -53111.6443 308.2172 -88290.7185 -52923.6184 309.0437 -12311.6088 -162.2548 455913.0495 -33.8646 -30.4443 SMD 2281600 -17.5056 -5.84148 -17.4481 0 -0 3.49754 PRESSURE: 2281600 -12053.6 -488.984 -248.625 -488.984 -11633.1 197.841 -237.201 203.142 -13186.6 GPRESSURE: 2281600 463.528 -253.765 -32.4451 -327.224 589.48 358.261 -187.116 505.793 -1008.66 PRESSAVG: 2281600 516.834 -85.0595 -12.035 -85.0595 817.598 126.698 2.58595 129.209 -1271.73 GPRESSAVG: 2281600 512.659 -87.9533 -19.1632 -80.9311 815.58 116.584 5.33536 133.107 -1273.16 ENERGY: 2281600 6412.1154 12237.2192 4946.0546 263.8366 -113460.8472 1188.2157 1.8415 0.0000 35337.1151 -53074.4491 309.6018 -88411.5641 -52887.6650 310.1498 -12291.0802 14.7820 455517.9870 20.9016 18.3594 SMD 2281700 -17.3921 -5.97285 -17.4492 0 -0 3.53623 PRESSURE: 2281700 -11684.5 -3.33866 -267.526 -3.33866 -11602.9 182.135 -256.511 183.485 -13081.6 GPRESSURE: 2281700 727.657 0.238204 -159.654 42.4788 942.023 199.421 -242.477 259.383 -1113.2 PRESSAVG: 2281700 525.563 35.7845 -98.8476 35.7845 671.009 158.433 -89.1054 162.45 -1213.11 GPRESSAVG: 2281700 525.44 41.0352 -94.4055 32.2146 662.101 164.514 -92.042 162.501 -1210.96 ENERGY: 2281700 6369.0809 12376.3301 4953.3824 245.2099 -113772.6408 1406.8618 2.4860 0.0000 35321.3580 -53097.9318 309.4638 -88419.2898 -52908.2772 309.6120 -12123.0277 185.4946 455285.2659 -5.5124 -7.8048 SMD 2281800 -17.5098 -6.30456 -17.636 0 -0 68.0838 PRESSURE: 2281800 -11744.5 226.959 -120.691 226.959 -11388.5 449.743 -109.047 451.669 -13635 GPRESSURE: 2281800 298.667 79.3892 -171.238 361.77 504.404 239.11 -132.215 320.31 -1542.71 PRESSAVG: 2281800 493.624 108.943 -24.5671 108.943 711.887 197.964 -12.318 200.187 -1236.44 GPRESSAVG: 2281800 489.359 103.92 -30.7846 102.332 711.496 197.939 -17.2844 186.876 -1242.91 ENERGY: 2281800 6366.5188 12301.7817 5042.4979 253.2752 -113475.5137 1164.0655 2.6740 0.0000 35181.6508 -53163.0498 308.2397 -88344.7007 -52975.1228 309.5454 -12255.9805 -246.5458 455397.7907 -10.3108 -14.0173 SMD 2281900 -17.7521 -5.95649 -17.5196 0 -0 27.3075 PRESSURE: 2281900 -11747.2 415.249 39.2053 415.249 -11757.8 39.3086 58.2211 40.7869 -12936.8 GPRESSURE: 2281900 421.529 276.468 -18.5859 449.567 291.048 116.315 208.695 238.415 -872.458 PRESSAVG: 2281900 457.785 185.44 39.1056 185.44 641.409 173.404 53.45 178.323 -1002.46 GPRESSAVG: 2281900 462.453 194.288 41.0841 185.013 639.422 172.478 60.4291 192.17 -996.449 ENERGY: 2281900 6374.1800 12283.1941 4975.2779 241.8895 -113435.4906 1048.0166 2.6839 0.0000 35347.6848 -53162.5638 309.6944 -88510.2487 -52973.0047 309.0181 -12147.2424 -53.2937 455052.4988 32.2435 35.1423 SMD 2282000 -17.8657 -6.13767 -17.773 0 -0 114.995 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2282000 -12023.1 414.43 -88.9236 414.43 -11746.8 -47.5066 -71.1545 -47.0985 -12964.9 GPRESSURE: 2282000 36.8483 269.778 -67.9192 70.3971 468.547 -155.761 -85.555 -188.41 -1019.46 PRESSAVG: 2282000 415.551 136.054 -0.744806 136.054 551.09 41.9555 15.9162 42.312 -926.658 GPRESSAVG: 2282000 411.3 130.031 2.32226 138.535 558.122 45.607 5.95953 48.9643 -923.128 TIMING: 2282000 CPU: 23460.8, 0.0229824/step Wall: 23460.8, 0.0229824/step, 31.7731 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2282000 6450.0249 12323.1797 5004.0847 243.2850 -113092.6130 820.9653 2.2433 0.0000 35128.6061 -53120.2241 307.7750 -88248.8302 -52936.7623 310.0614 -12244.9629 -171.3559 454902.0696 13.3278 15.4313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2282000 WRITING COORDINATES TO DCD FILE AT STEP 2282000 WRITING COORDINATES TO RESTART FILE AT STEP 2282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2282000 FINISHED WRITING RESTART VELOCITIES SMD 2282100 -17.6284 -6.02235 -17.8434 0 -0 139.091 PRESSURE: 2282100 -11670 306.272 -116.036 306.272 -11645.2 223.912 -100.923 233.39 -12834.6 GPRESSURE: 2282100 542.579 26.7444 -10.5877 76.5859 398.801 -85.8523 39.7305 53.5985 -858.207 PRESSAVG: 2282100 540.603 39.837 -0.151135 39.837 487.123 -85.0787 18.3465 -81.782 -1044.22 GPRESSAVG: 2282100 544.668 23.5448 7.07247 56.6042 484.214 -84.1417 22.3937 -89.0987 -1045.38 ENERGY: 2282100 6387.2667 12166.8118 5007.3537 251.1172 -113431.5505 1116.9043 2.2731 0.0000 35293.6608 -53206.1629 309.2211 -88499.8237 -53017.1152 308.6454 -12049.9002 27.7241 454559.2313 -5.4988 -5.5002 SMD 2282200 -17.6941 -5.90608 -17.6642 0 -0 76.4841 PRESSURE: 2282200 -12123 402.558 -27.9614 402.558 -11579.8 55.5678 -12.1313 67.3906 -12904.6 GPRESSURE: 2282200 402.417 262.131 29.1158 134.382 447.512 129.089 209.207 -38.365 -892.42 PRESSAVG: 2282200 378.64 -2.84763 89.9792 -2.84763 580.872 -32.0944 106.964 -21.7159 -1015.12 GPRESSAVG: 2282200 384.321 13.9332 79.5584 -10.8009 581.686 -34.0116 104.757 -22.7505 -1012.24 ENERGY: 2282200 6429.6880 12310.7992 4991.1735 255.0311 -113230.8178 1034.5371 2.2778 0.0000 34999.4461 -53207.8651 306.6434 -88207.3112 -53025.7680 309.2246 -12202.4624 -14.1636 455327.8190 -18.5363 -15.4096 SMD 2282300 -17.3966 -6.44378 -17.4561 0 -0 3.86439 PRESSURE: 2282300 -12311.2 -11.7591 150.151 -11.7591 -11772.1 97.5756 161.942 103.34 -13059.2 GPRESSURE: 2282300 653.504 -110.63 198.481 -133.053 541.348 31.1405 168.99 60.7126 -1019.32 PRESSAVG: 2282300 435.255 49.4728 -19.3413 49.4728 565.776 3.93392 -6.98787 12.4991 -964.272 GPRESSAVG: 2282300 428.914 48.6131 -10.0449 46.4055 566.571 -7.02664 -2.01875 14.0671 -963.691 ENERGY: 2282300 6435.3962 12199.4205 4987.6478 254.1774 -113533.7769 1176.2727 1.3362 0.0000 35357.3952 -53122.1310 309.7795 -88479.5262 -52934.2352 308.9568 -12380.8599 58.5115 454774.2575 12.2535 10.5977 SMD 2282400 -17.2464 -6.19136 -17.3049 0 0 -49.034 PRESSURE: 2282400 -12315.4 452.316 24.322 452.316 -11369.9 -139.404 35.6563 -128.12 -12943.8 GPRESSURE: 2282400 416.713 255.777 -12.7874 163.025 993.848 -73.4133 35.6048 -11.033 -1128.34 PRESSAVG: 2282400 482.981 25.8757 43.6237 25.8757 559.42 -50.7978 56.4098 -44.698 -1044.6 GPRESSAVG: 2282400 483.182 20.4278 40.6492 20.2585 556.587 -35.8177 59.3041 -44.0883 -1054.59 ENERGY: 2282400 6320.3109 12340.5757 5033.4567 252.5529 -113310.2108 1094.2345 1.7507 0.0000 35183.8254 -53083.5040 308.2588 -88267.3293 -52898.0230 309.5265 -12209.6921 94.0725 455211.3578 -0.7339 -4.9399 SMD 2282500 -17.7443 -5.88616 -17.6536 0 -0 71.7836 PRESSURE: 2282500 -11989.6 -112.637 -52.6254 -112.637 -11499.6 -116.924 -35.7412 -104.46 -13575.2 GPRESSURE: 2282500 388.615 -202.916 -18.0778 -107.981 619.872 -5.24786 -48.6808 77.6311 -1506.22 PRESSAVG: 2282500 453.587 -54.0565 81.1777 -54.0565 625.846 61.5829 95.8522 74.3147 -1142.65 GPRESSAVG: 2282500 455.772 -46.8796 77.2039 -41.2411 625.211 67.6995 84.146 66.31 -1140.19 ENERGY: 2282500 6473.7782 12394.0786 5019.6109 249.3086 -113108.3911 1053.3225 2.4719 0.0000 34894.3610 -53021.4595 305.7227 -87915.8205 -52837.9558 308.7228 -12354.8170 -165.9111 455925.5247 -21.0735 -19.7346 SMD 2282600 -17.9762 -6.14802 -18.0262 0 -0 200.856 PRESSURE: 2282600 -12886.5 100.485 145.709 100.485 -11336.3 -304.489 163.983 -298.198 -13198.4 GPRESSURE: 2282600 207.318 -3.10127 -6.48177 99.2249 701.246 -110.241 59.7667 -228.835 -920.583 PRESSAVG: 2282600 440.163 -82.3096 55.6892 -82.3096 532.042 -46.4463 84.4164 -41.5731 -982.944 GPRESSAVG: 2282600 437.179 -78.3868 53.3829 -92.6922 529.301 -55.4648 87.1201 -34.5385 -981.462 ENERGY: 2282600 6492.0459 12195.8243 5035.2637 265.2447 -113710.3159 1353.6484 2.6131 0.0000 35314.4545 -53051.2213 309.4033 -88365.6758 -52863.4137 309.8505 -12473.7194 -4.0064 454210.2841 -3.5797 -4.9939 SMD 2282700 -17.6945 -6.25519 -17.1216 0 0 -113.738 PRESSURE: 2282700 -12530.8 37.7223 -208.061 37.7223 -11938.4 45.8479 -178.218 53.0427 -12657.8 GPRESSURE: 2282700 179.424 -95.9285 -23.4926 -88.7251 162.504 58.9001 -299.685 199.681 -998.112 PRESSAVG: 2282700 343.067 -42.0412 22.3063 -42.0412 644.498 -46.0595 53.7604 -44.605 -955.405 GPRESSAVG: 2282700 339.579 -50.0664 38.9623 -42.3199 645.52 -44.0656 62.7381 -51.2745 -959.303 ENERGY: 2282700 6423.5059 12200.5500 4995.5231 239.4356 -113377.3297 1142.5178 3.6694 0.0000 35225.6954 -53146.4326 308.6256 -88372.1281 -52958.5277 309.5094 -12375.6470 -218.7279 456018.7061 10.7199 8.5990 SMD 2282800 -17.2116 -6.30854 -17.1856 0 0 -91.8528 PRESSURE: 2282800 -11597.3 49.5383 356.756 49.5383 -11597.3 -10.0954 376.131 -4.46906 -12669.1 GPRESSURE: 2282800 608.38 -48.5438 244.131 47.9398 662.314 26.5797 159.314 162.019 -677.306 PRESSAVG: 2282800 336.251 -13.7364 56.4129 -13.7364 634.637 46.9322 82.4467 53.6114 -948.913 GPRESSAVG: 2282800 337.148 2.66812 46.6939 -16.6278 641.861 44.5375 75.618 61.7374 -941.722 ENERGY: 2282800 6421.5950 12183.3295 4984.8518 246.2061 -113491.1998 1345.2528 2.2450 0.0000 35054.6837 -53253.0358 307.1273 -88307.7195 -53061.2902 308.8837 -11954.5480 197.7959 454892.0528 7.3248 12.4290 SMD 2282900 -16.8549 -6.17705 -17.8987 0 -0 155.511 PRESSURE: 2282900 -12019.8 -17.2136 127.323 -17.2136 -11450.3 -125.19 140.842 -109.763 -12734.9 GPRESSURE: 2282900 335.066 -72.2732 163.951 10.9221 626.564 -71.4474 172.688 -90.6693 -840.749 PRESSAVG: 2282900 440.452 32.8294 11.621 32.8294 558.188 32.7891 27.125 45.5587 -1001.5 GPRESSAVG: 2282900 436.768 24.5425 10.4148 43.2066 563.888 28.4778 23.5432 41.9851 -1006.9 ENERGY: 2282900 6414.9953 12268.2693 4975.2997 252.2205 -113551.6010 1173.7383 2.1949 0.0000 35228.4424 -53236.4406 308.6497 -88464.8830 -53055.6436 308.5103 -12068.3205 40.2937 454772.7580 -0.9528 -2.0830 SMD 2283000 -17.3001 -5.79933 -18.0792 0 -0 217.889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2283000 -11288.9 -85.3946 39.4533 -85.3946 -11529.5 -563.999 56.9394 -544.067 -13152.3 GPRESSURE: 2283000 840.733 -81.0307 125.882 -170.525 544.36 -224.655 144.742 -337.476 -1014.28 PRESSAVG: 2283000 389.271 20.5999 46.5339 20.5999 608.398 -26.2536 64.1125 -9.34084 -1059.34 GPRESSAVG: 2283000 392.956 19.2218 46.884 13.78 600.268 -20.8299 72.828 -13.1871 -1053.17 TIMING: 2283000 CPU: 23483.7, 0.0229299/step Wall: 23483.7, 0.0229299/step, 31.6942 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2283000 6388.3574 12173.5785 4967.4361 240.1311 -113630.6258 1202.4802 2.9177 0.0000 35340.1895 -53315.5353 309.6288 -88655.7248 -53120.7122 308.6603 -11990.2371 123.6058 455817.8749 -20.5579 -19.9822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2283000 WRITING COORDINATES TO DCD FILE AT STEP 2283000 WRITING COORDINATES TO RESTART FILE AT STEP 2283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2283000 FINISHED WRITING RESTART VELOCITIES SMD 2283100 -17.5402 -6.01816 -17.342 0 0 -38.5706 PRESSURE: 2283100 -11724.5 43.2442 93.2493 43.2442 -11896.2 112.008 105.464 127.88 -12830.1 GPRESSURE: 2283100 486.957 69.6729 56.9703 -42.7124 454.604 -5.90058 54.2874 -95.8838 -812.535 PRESSAVG: 2283100 525.144 -20.8973 11.8444 -20.8973 642.306 -28.1703 26.7062 -12.8763 -1063.2 GPRESSAVG: 2283100 526.839 -24.9692 19.1975 -31.937 642.264 -32.8049 17.206 -15.3694 -1064.33 ENERGY: 2283100 6448.2959 12272.0997 4981.4978 247.5010 -113742.0816 1257.8798 1.3597 0.0000 35134.4202 -53399.0277 307.8259 -88533.4479 -53213.5000 308.6419 -12150.2713 43.0088 455478.9915 34.7502 34.9259 SMD 2283200 -17.9637 -6.23191 -16.5071 0 0 -328.95 PRESSURE: 2283200 -11945.1 -194.653 302.336 -194.653 -11568.7 29.7804 328.638 42.0649 -13138.1 GPRESSURE: 2283200 521.129 -197.1 160.626 -284.961 1069.29 54.1335 -8.18609 -56.2922 -814.565 PRESSAVG: 2283200 464.198 50.1213 102.668 50.1213 531.675 -48.1922 120.127 -33.1342 -967.158 GPRESSAVG: 2283200 466.955 46.9422 89.642 58.5185 536.509 -50.0051 122.645 -27.296 -968.418 ENERGY: 2283200 6373.7135 12285.6678 4904.2743 250.9866 -113675.3341 1457.4997 2.2120 0.0000 35082.4939 -53318.4865 307.3710 -88400.9804 -53137.7559 308.8876 -12217.2772 258.6185 455089.8845 9.5718 11.6821 LDB: ============= START OF LOAD BALANCING ============== 23495.9 LDB: ============== END OF LOAD BALANCING =============== 23495.9 SMD 2283300 -18.0848 -6.65306 -16.8347 0 0 -215.495 PRESSURE: 2283300 -12191.7 -35.4186 186.928 -35.4186 -12112.2 -0.263478 213.312 3.17593 -13573.8 GPRESSURE: 2283300 12.73 -76.861 25.616 -46.2762 271.221 -2.50519 6.85656 -144.477 -1303.43 PRESSAVG: 2283300 488.637 20.411 26.7925 20.411 671.788 18.8108 54.2803 22.9035 -1044.95 GPRESSAVG: 2283300 488.35 26.4983 32.8845 22.526 667.702 26.054 61.3266 19.4147 -1051.38 ENERGY: 2283300 6398.1936 12301.9804 4968.4656 241.3583 -113521.7465 1079.7114 2.7578 0.0000 35202.2199 -53327.0595 308.4200 -88529.2794 -53141.5802 308.2345 -12625.9008 -339.8260 455448.1396 38.4906 34.8923 LDB: ============= START OF LOAD BALANCING ============== 23498.3 LDB: TIME 23498.3 LOAD: AVG 1.5026 MAX 1.54455 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22164 LDB: TIME 23498.3 LOAD: AVG 1.5026 MAX 1.54455 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22164 LDB: ============== END OF LOAD BALANCING =============== 23498.3 SMD 2283400 -17.9252 -6.44345 -17.877 0 -0 146.246 PRESSURE: 2283400 -11397.8 239.981 402.356 239.981 -11571.3 43.6797 414.81 54.1961 -13278.8 GPRESSURE: 2283400 640.494 73.6034 430.193 94.1196 806.159 14.6061 244.288 -194.876 -1025.83 PRESSAVG: 2283400 490.892 87.539 201.582 87.539 601 -48.3374 221.012 -38.8755 -1125.78 GPRESSAVG: 2283400 480.608 85.5478 205.847 84.409 602.361 -46.0928 214.088 -38.4192 -1120.53 ENERGY: 2283400 6400.9044 12235.7711 4973.5325 252.5294 -113674.9695 1344.0543 3.1270 0.0000 35254.1545 -53210.8964 308.8750 -88465.0509 -53029.1940 308.8176 -12082.6207 140.2744 454188.5633 -11.2951 -12.5213 SMD 2283500 -17.6212 -5.74239 -17.9115 0 -0 157.879 PRESSURE: 2283500 -11509.3 20.5915 27.7949 20.5915 -11699.4 -493.881 37.7563 -484.962 -13455.2 GPRESSURE: 2283500 664.501 -284.53 -35.6083 -124.69 480.612 -427.775 -87.0379 -266.357 -1363.72 PRESSAVG: 2283500 525.228 20.0449 130.355 20.0449 655.231 -94.1839 142.907 -83.9796 -1219.31 GPRESSAVG: 2283500 533.097 20.3353 132.8 14.3707 650.375 -97.0223 138.198 -78.6343 -1221.85 ENERGY: 2283500 6431.4411 12239.1315 4990.7399 257.1021 -113446.5104 1101.2696 2.0894 0.0000 35142.1454 -53282.5913 307.8936 -88424.7368 -53103.3895 308.5269 -12221.2904 -72.8700 453860.0584 -12.9508 -12.7940 SMD 2283600 -17.4522 -5.2753 -17.7517 0 -0 102.02 PRESSURE: 2283600 -11882.4 -235.786 -104.784 -235.786 -11455.9 -82.5002 -89.1365 -71.7646 -13652.8 GPRESSURE: 2283600 323.649 -280.192 -143.416 -168.533 536.512 -166.414 -122.457 -37.1446 -1576.38 PRESSAVG: 2283600 483.419 -69.5848 177.001 -69.5848 586.529 -90.8566 193.955 -85.2411 -1125.58 GPRESSAVG: 2283600 485.983 -70.6093 171.307 -55.97 590.836 -90.0174 195.529 -78.8037 -1125.43 ENERGY: 2283600 6379.0371 12246.9447 4984.6283 251.5301 -113742.1800 1280.3260 3.1398 0.0000 35440.0412 -53156.5327 310.5036 -88596.5740 -52970.7203 308.8625 -12330.3491 -238.7396 454307.6659 -18.5431 -16.2048 SMD 2283700 -17.2199 -5.54238 -17.3385 0 0 -41.8549 PRESSURE: 2283700 -11087.7 -296.467 260.278 -296.467 -11146.2 -411.388 283.947 -396.663 -13188.2 GPRESSURE: 2283700 902.875 -147.876 201.376 -328.572 1103.15 -231.332 -11.2476 -223.285 -1138.4 PRESSAVG: 2283700 566.237 5.87671 69.4588 5.87671 601.821 -13.2164 90.1358 -4.16365 -1208.76 GPRESSAVG: 2283700 569.154 12.9948 60.8372 5.224 594.655 -19.0841 95.6261 -4.01035 -1206.74 ENERGY: 2283700 6417.6643 12157.7481 4991.0540 255.8186 -113529.1453 1328.6856 3.6553 0.0000 35212.9411 -53161.5782 308.5139 -88374.5193 -52982.4215 309.4327 -11807.3648 289.2066 454968.1576 -13.5668 -14.3091 SMD 2283800 -17.3378 -5.83345 -16.8963 0 0 -195.831 PRESSURE: 2283800 -12207.3 -153.873 337.352 -153.873 -11748.3 -111.981 365.567 -94.4994 -13520.2 GPRESSURE: 2283800 76.1601 133.554 141.844 79.1299 653.025 -76.8451 166.091 -25.6494 -1277.63 PRESSAVG: 2283800 488.706 -79.7174 124.048 -79.7174 608.629 -174.736 149.051 -159.288 -1060.91 GPRESSAVG: 2283800 484.43 -81.7288 134.28 -81.5172 616.564 -168.321 146.534 -161.182 -1063.6 ENERGY: 2283800 6461.1446 12174.8017 4977.4041 250.4315 -113571.6727 1322.8433 4.7999 0.0000 35190.5281 -53189.7196 308.3175 -88380.2476 -53002.5965 308.7057 -12491.9410 -182.8146 456090.0686 12.1426 12.4651 SMD 2283900 -18.1016 -5.92857 -16.9796 0 0 -167.219 PRESSURE: 2283900 -11772.3 -277.748 184.095 -277.748 -12027.3 -226.854 239.53 -215.618 -13365.3 GPRESSURE: 2283900 468.95 -151.718 -138.298 -149.451 442.753 -48.4632 109.602 -8.72793 -1184.01 PRESSAVG: 2283900 665.19 12.0429 61.5732 12.0429 630.418 -27.8121 92.9133 -7.14278 -1232.58 GPRESSAVG: 2283900 664.538 8.85155 68.2149 12.1172 629.034 -24.1417 84.6027 -11.4984 -1225.94 ENERGY: 2283900 6352.4363 12290.5919 4992.3828 252.4401 -113436.7765 1354.5657 3.8905 0.0000 34998.8530 -53191.6162 306.6382 -88190.4693 -53002.0456 309.0172 -12388.3095 -90.7696 456352.6483 21.0101 22.5455 SMD 2284000 -17.7184 -6.28563 -17.3539 0 0 -37.5496 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2284000 -11658.4 -252.031 273.991 -252.031 -11883 208.785 292.204 234.527 -13070.4 GPRESSURE: 2284000 633.916 -221.031 103.791 -46.5096 550.085 278.58 237.764 62.0016 -1004.97 PRESSAVG: 2284000 607.864 -114.956 75.2425 -114.956 640.715 -53.6634 106.025 -32.4911 -1275.3 GPRESSAVG: 2284000 602.739 -123.697 72.8561 -112.251 642.938 -60.8451 116.592 -32.3746 -1279.95 TIMING: 2284000 CPU: 23506.7, 0.0229198/step Wall: 23506.7, 0.0229198/step, 31.674 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2284000 6325.2701 12147.8349 5003.1948 246.7649 -113536.0625 1453.6648 2.7878 0.0000 35217.3205 -53139.2247 308.5523 -88356.5451 -52950.5029 309.0992 -12203.9676 59.6758 456307.1260 -8.9072 -11.4231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2284000 WRITING COORDINATES TO DCD FILE AT STEP 2284000 WRITING COORDINATES TO RESTART FILE AT STEP 2284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2284000 FINISHED WRITING RESTART VELOCITIES SMD 2284100 -17.7636 -6.23214 -17.1207 0 0 -118.922 PRESSURE: 2284100 -11656.2 -501.428 330.534 -501.428 -11749.4 361.572 346.591 378.321 -13133.5 GPRESSURE: 2284100 747.156 -319.08 142.475 -266.453 555.657 288.669 238.221 337.614 -760.72 PRESSAVG: 2284100 576.562 -28.5193 115.578 -28.5193 604.059 78.6251 133.54 97.5106 -1152.97 GPRESSAVG: 2284100 574.142 -16.0884 114.183 -31.9734 605.684 76.6919 135.765 94.6377 -1152.96 ENERGY: 2284100 6386.1914 12329.4568 5025.8546 264.4334 -113832.9278 1527.0259 1.7157 0.0000 35116.9850 -53181.2650 307.6732 -88298.2499 -52999.1149 308.6028 -12179.7062 180.6976 456151.1082 9.2173 8.9571 SMD 2284200 -17.4658 -6.26035 -17.2267 0 0 -82.4341 PRESSURE: 2284200 -11777.9 -110.746 203.696 -110.746 -11166.2 40.4203 215.709 57.4026 -13619.2 GPRESSURE: 2284200 700.761 117.792 76.371 71.1115 682.332 24.58 119.954 -37.1362 -1469.76 PRESSAVG: 2284200 564.587 -64.0587 179.264 -64.0587 666.304 131.692 192.53 149.09 -1240.68 GPRESSAVG: 2284200 569.31 -63.5578 178.341 -54.4364 664.975 134.974 182.07 149.406 -1238.63 ENERGY: 2284200 6529.8799 12248.9000 5041.0490 255.1192 -113656.4000 1275.5748 2.0215 0.0000 35227.5383 -53076.3173 308.6418 -88303.8556 -52895.1760 309.4776 -12187.7633 -28.8901 455855.3115 -3.2640 -1.4477 SMD 2284300 -17.503 -6.05386 -17.3066 0 0 -55.0188 PRESSURE: 2284300 -11447.7 58.7894 192.312 58.7894 -11150.4 39.329 206.695 62.0554 -12883.7 GPRESSURE: 2284300 749.711 66.1584 53.586 95.0185 1066.72 -104.023 156.979 -38.1105 -749.247 PRESSAVG: 2284300 563.207 -52.1381 19.4594 -52.1381 660.943 68.0891 31.3223 90.0281 -1193 GPRESSAVG: 2284300 560.717 -52.7864 20.7923 -56.4646 653.981 67.7258 36.5785 86.2063 -1196.65 ENERGY: 2284300 6371.8554 12222.0684 5020.7647 232.7358 -113819.1858 1458.6071 3.1775 0.0000 35349.8780 -53160.0990 309.7136 -88509.9770 -52965.4838 309.1136 -11827.2784 355.7281 455599.0403 10.3838 6.0162 SMD 2284400 -17.8825 -5.98277 -17.27 0 0 -68.1053 PRESSURE: 2284400 -11952.4 152.389 103.304 152.389 -12092.5 179.065 117.537 187.309 -13649.7 GPRESSURE: 2284400 392.921 24.5205 73.8456 94.6404 184.855 115.044 104.127 222.974 -1444.07 PRESSAVG: 2284400 633.24 -30.9277 45.0958 -30.9277 593.035 94.2147 63.5263 112.979 -1225.85 GPRESSAVG: 2284400 637.375 -31.445 38.3948 -34.3786 604.122 94.0142 68.8875 118.763 -1224.9 ENERGY: 2284400 6383.8670 12317.1597 4966.1595 244.5786 -113587.9738 1263.8741 1.0920 0.0000 35189.8278 -53221.4151 308.3114 -88411.2429 -53032.8302 308.7956 -12564.8748 -288.7644 456717.5062 0.1414 5.5318 SMD 2284500 -17.9392 -5.94261 -17.7107 0 -0 84.6585 PRESSURE: 2284500 -12308.3 -80.055 695.357 -80.055 -11764.6 -110.065 706.356 -106.877 -13536.2 GPRESSURE: 2284500 121.85 12.5128 451.699 107.621 407.485 -95.7378 457.508 -96.2663 -1258.68 PRESSAVG: 2284500 651.327 -42.4586 154.735 -42.4586 563.328 66.7101 176.236 65.2628 -1173.07 GPRESSAVG: 2284500 640.01 -39.1111 146.876 -42.1368 554.631 68.689 163.066 77.8132 -1170.95 ENERGY: 2284500 6425.2928 12323.0518 4952.1488 247.8225 -113738.5357 1323.7254 0.9937 0.0000 35157.4329 -53308.0678 308.0276 -88465.5007 -53118.8887 310.0158 -12536.3520 -243.1149 455643.0214 13.8616 7.8964 SMD 2284600 -17.6221 -5.80073 -17.4124 0 0 -19.3249 PRESSURE: 2284600 -11663.2 -279.467 164.983 -279.467 -11768.5 -90.4862 184.116 -86.3237 -12818.8 GPRESSURE: 2284600 758.681 -106.333 146.816 -37.9797 670.702 42.9312 192.805 -81.9666 -826.164 PRESSAVG: 2284600 543.629 -63.855 188.805 -63.855 641.575 89.0669 206.298 91.3283 -1152.14 GPRESSAVG: 2284600 549.752 -62.2826 201.223 -64.8967 633.479 98.9965 207.334 74.1298 -1157.39 ENERGY: 2284600 6467.2272 12257.6729 5006.0316 259.4998 -113650.2993 1302.4814 1.8082 0.0000 35043.1443 -53312.4339 307.0262 -88355.5781 -53128.1872 309.1175 -12083.4971 201.0727 455878.6299 11.0229 8.6125 SMD 2284700 -17.6509 -5.8647 -17.1157 0 0 -122.72 PRESSURE: 2284700 -11503.7 -211.101 319.562 -211.101 -11429.1 188.111 342.148 185.107 -13251.1 GPRESSURE: 2284700 602.085 41.6198 120.046 76.53 392.582 174.896 107.652 151.704 -1307.63 PRESSAVG: 2284700 475.713 1.52511 208.876 1.52511 659.119 135.175 233.051 134.988 -1190.93 GPRESSAVG: 2284700 468.835 -2.2953 201.187 14.2299 666.521 126.279 231.473 132.783 -1193.05 ENERGY: 2284700 6413.4655 12328.1228 4980.6559 246.7815 -113951.9670 1505.1051 2.1402 0.0000 35252.9418 -53222.7542 308.8644 -88475.6960 -53043.0037 309.0722 -12061.2989 -104.3221 454596.8244 -18.6985 -19.2309 SMD 2284800 -17.7658 -6.25009 -16.7981 0 0 -233.412 PRESSURE: 2284800 -11688.2 -266.372 207.499 -266.372 -10993.9 322.337 223.439 316.495 -13012.2 GPRESSURE: 2284800 518.915 -260.9 144.142 -88.1973 956.68 37.8708 38.6462 264.962 -976.805 PRESSAVG: 2284800 534.791 -51.6258 57.729 -51.6258 717.778 61.1037 76.4157 54.4276 -1160.09 GPRESSAVG: 2284800 545.454 -43.1951 64.4525 -64.3388 714.817 50.1958 82.3866 64.0934 -1153.23 ENERGY: 2284800 6330.9981 12187.6959 5038.6870 245.0923 -113581.1288 1119.1869 1.4018 0.0000 35380.6636 -53277.4031 309.9834 -88658.0667 -53089.0744 308.7897 -11898.1049 166.2633 454142.5184 30.8276 35.6797 SMD 2284900 -17.6809 -5.83659 -17.3593 0 0 -38.7964 PRESSURE: 2284900 -12115.1 2.43128 277.31 2.43128 -11425.7 120.642 283.546 119.283 -13051 GPRESSURE: 2284900 488.194 -20.7312 40.9631 -122.524 753.18 -82.3574 107.951 -104.038 -1149.79 PRESSAVG: 2284900 469.197 -77.8499 67.0266 -77.8499 781.368 134.194 79.2455 132.77 -1264.15 GPRESSAVG: 2284900 473.25 -88.8127 69.2293 -74.2402 781.469 144.906 84.5869 137.34 -1264.51 ENERGY: 2284900 6408.1779 12271.8293 5034.3722 245.8793 -113683.4762 1190.6468 1.1778 0.0000 35228.0960 -53303.2968 308.6467 -88531.3929 -53117.9314 308.8451 -12197.2837 30.5273 453739.2543 -4.5296 -3.2637 SMD 2285000 -17.8427 -5.51315 -17.5383 0 -0 23.0394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2285000 -11658.6 -288.783 359.493 -288.783 -11692.3 116.27 378.602 112.78 -13285.2 GPRESSURE: 2285000 690.202 -291.255 278.634 -248.478 666.326 -8.91982 97.449 -55.3166 -837.141 PRESSAVG: 2285000 511.546 -39.695 135.864 -39.695 644.405 115.431 146.441 115.962 -1140.31 GPRESSAVG: 2285000 509.01 -29.4845 129.675 -30.9573 638.033 115.24 136.381 117.119 -1137.4 TIMING: 2285000 CPU: 23529.6, 0.0229038/step Wall: 23529.6, 0.0229038/step, 31.6454 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2285000 6425.0469 12296.4253 5028.7375 253.9419 -113809.5501 1300.1024 1.2118 0.0000 35152.6873 -53351.3970 307.9860 -88504.0843 -53164.5131 309.1536 -12212.0598 173.1286 453821.7498 5.2149 3.2130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2285000 WRITING COORDINATES TO DCD FILE AT STEP 2285000 WRITING COORDINATES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART VELOCITIES SMD 2285100 -17.6252 -5.42986 -17.1271 0 0 -120.181 PRESSURE: 2285100 -12124 -346.937 361.302 -346.937 -11661.9 285.19 374.168 287.501 -13420.2 GPRESSURE: 2285100 404.974 -162.344 132.874 -188.2 699.408 60.801 21.785 216.38 -1114.68 PRESSAVG: 2285100 529.794 -27.7805 119.956 -27.7805 607.323 107.064 132.622 108.861 -1123.68 GPRESSAVG: 2285100 520.174 -31.1521 122.608 -32.6424 617.783 108.47 134.322 101.652 -1131.13 ENERGY: 2285100 6380.7390 12286.1294 5065.9768 252.9011 -113743.5887 1282.6858 0.8239 0.0000 35142.1965 -53332.1362 307.8941 -88474.3327 -53149.8009 309.4423 -12402.0338 -3.4336 454442.6735 4.4779 2.2742 SMD 2285200 -18.0215 -5.70169 -17.3193 0 0 -53.744 PRESSURE: 2285200 -11799.4 -712.016 428.844 -712.016 -11686.2 -51.203 458.858 -63.7924 -12890.8 GPRESSURE: 2285200 847.588 -296.523 121.103 -333.062 533.846 -72.946 48.4169 -27.3285 -634.613 PRESSAVG: 2285200 543.683 -112.629 128.171 -112.629 589.685 104.035 146.89 99.676 -1134.19 GPRESSAVG: 2285200 556.497 -101.91 128.281 -117.836 582.296 110.974 144.728 96.9572 -1130.72 ENERGY: 2285200 6453.4077 12276.2683 5072.8578 250.7900 -113731.1053 1383.3102 1.2663 0.0000 35031.3519 -53261.8531 306.9229 -88293.2050 -53080.3953 308.8676 -12125.4440 248.9403 454657.6571 -0.2729 2.6903 SMD 2285300 -17.8552 -5.82218 -17.5729 0 -0 34.0265 PRESSURE: 2285300 -11482.9 -488.968 343.1 -488.968 -11546.3 201.328 354.12 201.449 -13176.4 GPRESSURE: 2285300 760.371 -386.724 183.703 -220.029 660.893 131.561 313.076 180.655 -970.76 PRESSAVG: 2285300 456.603 -60.7609 154.625 -60.7609 592.757 -1.88464 165.734 -2.66291 -1142.47 GPRESSAVG: 2285300 457.431 -73.3217 153.917 -66.5928 592.303 -11.3165 168.209 11.8856 -1145.21 ENERGY: 2285300 6416.4756 12140.6084 5028.2622 263.3897 -113621.1341 1394.6454 1.5476 0.0000 35130.2251 -53245.9802 307.7892 -88376.2053 -53055.2820 308.8215 -12068.5421 150.1679 454648.4518 -31.0381 -31.8236 SMD 2285400 -18.1201 -5.94919 -17.7314 0 -0 88.7151 PRESSURE: 2285400 -11700.3 -348.77 303.767 -348.77 -11813.9 202.612 325.98 204.767 -13120.4 GPRESSURE: 2285400 726.552 -67.3958 197.924 -97.5072 659.819 213.425 241.617 130.022 -1051.8 PRESSAVG: 2285400 651.542 -137.408 140.744 -137.408 660.648 -21.8794 153.176 -20.0312 -1197.48 GPRESSAVG: 2285400 646.238 -136.581 147.814 -140.231 664.555 -27.013 159.081 -30.2953 -1195.38 ENERGY: 2285400 6548.7165 12212.8540 5007.7988 263.7926 -113750.5378 1222.0559 1.8255 0.0000 35185.0379 -53308.4565 308.2694 -88493.4944 -53124.3119 308.8890 -12211.5317 111.5254 454734.2140 38.2369 38.4720 SMD 2285500 -18.1124 -6.44624 -17.4234 0 0 -18.6293 PRESSURE: 2285500 -11748.9 -387.971 248.302 -387.971 -11744.7 -244.55 258.763 -238.624 -12925.5 GPRESSURE: 2285500 860.052 -116.688 126.367 -91.5657 799.904 -40.9384 184.298 -124.314 -898.309 PRESSAVG: 2285500 601.565 -60.051 95.6005 -60.051 478.784 -17.1415 113.655 -12.8487 -1163.87 GPRESSAVG: 2285500 597.169 -61.3142 89.0127 -42.2972 480.58 -12.797 113.381 -8.66524 -1156.89 ENERGY: 2285500 6490.2098 12195.9131 5056.4455 253.7723 -113693.3988 1265.8131 1.7008 0.0000 34977.3472 -53452.1970 306.4498 -88429.5442 -53277.7911 309.1123 -12139.7204 253.8824 453878.0809 -27.8386 -26.3817 SMD 2285600 -18.025 -6.269 -17.3259 0 0 -52.8397 PRESSURE: 2285600 -11905.1 -202.696 42.9267 -202.696 -12143.2 -471.12 54.6134 -473.832 -13039.4 GPRESSURE: 2285600 563.374 -133.945 -109.672 -77.4056 418.491 -384.193 22.8967 -148.728 -1231.6 PRESSAVG: 2285600 580.918 -99.047 86.7974 -99.047 559.916 -75.8606 104.087 -77.195 -1146.24 GPRESSAVG: 2285600 583.332 -103.487 81.1093 -105.983 549.01 -72.5723 106.323 -73.4313 -1148.27 ENERGY: 2285600 6450.6038 12350.6488 5006.5781 241.3938 -113927.0119 1308.1949 1.0375 0.0000 35115.8958 -53452.6592 307.6636 -88568.5550 -53270.0002 308.4043 -12362.6036 -83.2466 453778.6675 -1.8039 -5.3094 SMD 2285700 -18.0142 -6.19604 -17.4781 0 0 -0.314381 PRESSURE: 2285700 -11751.9 -451.452 -172.945 -451.452 -11398.8 -326.122 -156.516 -317.101 -13493.4 GPRESSURE: 2285700 690.715 -479.54 -147.514 -156.094 965.11 -141.118 2.15274 -212.263 -945.066 PRESSAVG: 2285700 538.041 -136.651 69.9502 -136.651 638.897 -118.514 91.4584 -121.951 -1082.68 GPRESSAVG: 2285700 540.336 -143.166 79.6927 -129.923 642.195 -117.756 90.8459 -120.694 -1088.48 ENERGY: 2285700 6351.9685 12175.1604 5032.6834 238.1765 -113831.9372 1485.5100 1.4392 0.0000 35119.8618 -53427.1374 307.6984 -88546.9992 -53234.7201 308.6751 -12214.6994 236.9195 454420.2510 31.4186 31.3505 SMD 2285800 -17.9693 -5.82578 -16.9418 0 0 -186.983 PRESSURE: 2285800 -11481.3 -34.0634 -53.4283 -34.0634 -10996.7 66.9158 -38.0099 74.9946 -13121.2 GPRESSURE: 2285800 645.787 -76.5205 -165.461 -84.3968 950.42 84.1804 6.86312 239.034 -730.246 PRESSAVG: 2285800 594.554 -38.555 25.9132 -38.555 540.112 -92.1765 44.1855 -81.3644 -1184.67 GPRESSAVG: 2285800 588.739 -26.5536 26.516 -49.6759 541.851 -87.6952 46.4233 -92.8659 -1179.77 ENERGY: 2285800 6346.3840 12263.5856 5067.6375 245.1968 -113702.7820 1329.9388 0.8924 0.0000 35085.1945 -53363.9523 307.3947 -88449.1468 -53186.8684 308.9222 -11866.3802 288.6536 455509.6203 -16.6688 -16.3919 SMD 2285900 -17.9253 -5.71163 -17.0201 0 0 -160.101 PRESSURE: 2285900 -11912.7 186.567 -167.235 186.567 -11618.7 345.797 -147.047 352.938 -13265.9 GPRESSURE: 2285900 645.771 109.285 8.09099 53.53 618.749 443.705 73.4434 311.07 -1056.02 PRESSAVG: 2285900 529.048 -138.972 1.51202 -138.972 545.977 30.7341 21.724 35.8419 -1101.95 GPRESSAVG: 2285900 535.399 -145.643 -1.74245 -144.22 552.163 22.5746 24.6468 52.7604 -1110.07 ENERGY: 2285900 6357.1478 12313.6643 5000.4798 247.1824 -114129.8340 1519.0880 0.9502 0.0000 35343.3980 -53347.9235 309.6569 -88691.3215 -53154.4327 308.8554 -12265.7519 69.4989 455567.5856 -8.9763 -7.5021 SMD 2286000 -18.0195 -6.00149 -17.49 0 -0 2.77539 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2286000 -12060.1 397.985 38.6748 397.985 -12185 -46.241 48.4244 -31.9023 -13630.9 GPRESSURE: 2286000 265.52 240.193 117.954 215.2 410.592 115.733 139.117 -57.0089 -1461.7 PRESSAVG: 2286000 602.924 -89.2834 215.726 -89.2834 433.212 68.5482 231.284 78.7657 -1077.62 GPRESSAVG: 2286000 604.294 -84.3658 215.754 -81.7515 434.934 69.8392 221.662 60.6315 -1080.96 TIMING: 2286000 CPU: 23552.5, 0.0228979/step Wall: 23552.5, 0.022898/step, 31.631 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2286000 6449.5973 12222.2025 5018.5639 251.3537 -113571.4839 1143.7009 1.3589 0.0000 35148.8647 -53335.8421 307.9525 -88484.7068 -53151.6663 308.7949 -12625.3200 -261.8627 455195.1023 -13.8269 -13.9122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2286000 WRITING COORDINATES TO DCD FILE AT STEP 2286000 WRITING COORDINATES TO RESTART FILE AT STEP 2286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2286000 FINISHED WRITING RESTART VELOCITIES SMD 2286100 -18.0912 -6.48268 -17.71 0 -0 78.8734 PRESSURE: 2286100 -11197.4 -287.837 184.847 -287.837 -11177.2 -97.5545 192.191 -85.4985 -13214.1 GPRESSURE: 2286100 899.656 -196.298 149.642 -218.497 926.066 23.5689 386.853 86.9724 -1166.89 PRESSAVG: 2286100 570.588 -84.4844 55.6639 -84.4844 638.627 24.4966 63.855 37.9451 -1211.02 GPRESSAVG: 2286100 566.975 -79.1976 50.9507 -92.1765 637.263 29.2042 71.4452 40.432 -1208.81 ENERGY: 2286100 6347.9349 12238.4284 5050.8346 259.1453 -113544.5835 1145.8289 1.9931 0.0000 35134.0796 -53366.3385 307.8230 -88500.4181 -53181.3637 308.4456 -11862.8806 219.6111 455308.4133 -0.6020 -1.5249 SMD 2286200 -18.2534 -6.59352 -17.2885 0 0 -67.9153 PRESSURE: 2286200 -12000.9 -288.727 306.133 -288.727 -12147.2 -397.303 320.245 -383.711 -13857.5 GPRESSURE: 2286200 157.097 15.0742 180.786 51.8768 114.049 -150.492 105.554 -235.908 -1469.17 PRESSAVG: 2286200 533.737 -47.3719 63.9613 -47.3719 640.578 25.9909 75.2851 40.5441 -1217.63 GPRESSAVG: 2286200 532.581 -55.6093 73.3414 -37.5906 638.584 28.2501 69.1852 43.7103 -1210.67 ENERGY: 2286200 6525.2063 12237.8269 4978.0824 259.1889 -113947.2355 1368.3396 2.7641 0.0000 35220.7506 -53355.0767 308.5823 -88575.8273 -53169.5085 308.3927 -12668.5214 -399.3426 454624.3672 -14.4395 -13.1689 SMD 2286300 -17.7558 -6.19376 -17.2309 0 0 -88.2682 PRESSURE: 2286300 -11701.8 -342.602 108.796 -342.602 -11463.3 206.368 123.721 219.814 -13532.1 GPRESSURE: 2286300 674.107 -239.025 -73.0883 -270.35 867.437 144.81 101.386 42.1009 -1016.15 PRESSAVG: 2286300 642.99 0.125557 143.446 0.125557 611.521 -66.684 157.717 -54.0618 -1276.21 GPRESSAVG: 2286300 632.906 -1.25658 142.518 -4.45332 617.935 -78.1059 162.15 -59.3147 -1272.67 ENERGY: 2286300 6412.2791 12156.8064 4961.4869 251.1824 -113568.3626 1250.4863 2.0522 0.0000 35091.3418 -53442.7276 307.4485 -88534.0694 -53256.0285 308.5124 -12232.3865 175.1305 454147.2351 -7.2314 -7.2762 SMD 2286400 -17.8122 -6.23197 -17.3744 0 0 -38.7697 PRESSURE: 2286400 -11516 97.6135 373.877 97.6135 -11713.2 -27.7597 379.429 -15.007 -13532.2 GPRESSURE: 2286400 850.924 307.905 196.797 108.077 509.066 -111.189 305.785 43.9553 -998.6 PRESSAVG: 2286400 548.471 -20.322 -26.4063 -20.322 650.864 44.7965 -14.4525 58.8127 -1198.55 GPRESSAVG: 2286400 561.218 -21.6851 -20.1179 -18.6626 642.53 42.738 -19.9705 62.4037 -1201.88 ENERGY: 2286400 6456.7952 12245.3149 5050.4736 256.8912 -113610.6205 1304.8059 0.8242 0.0000 34923.6067 -53371.9089 305.9789 -88295.5156 -53189.8550 308.5092 -12253.7983 120.4635 453025.7256 0.2611 0.6233 SMD 2286500 -17.8666 -6.32805 -17.5456 0 -0 20.3589 PRESSURE: 2286500 -11936.8 235.32 -80.6451 235.32 -11649.7 -70.1182 -77.2199 -59.9731 -13815.1 GPRESSURE: 2286500 501.268 112.321 -193.391 83.6614 756.856 -191.463 -125.075 -182.178 -1458.23 PRESSAVG: 2286500 569.899 -44.2089 85.7195 -44.2089 713.545 -22.5489 92.5363 -6.94391 -1286.57 GPRESSAVG: 2286500 572.885 -42.6135 73.7148 -40.1884 709.613 -17.0473 100.001 7.1982 -1287.75 ENERGY: 2286500 6396.9221 12243.9609 5055.8450 256.7241 -113522.5041 1010.9718 0.4285 0.0000 35130.1754 -53427.4763 307.7887 -88557.6517 -53244.2184 307.7175 -12467.1740 -66.7030 453190.2495 -1.0419 -1.7501 SMD 2286600 -18.0361 -6.12876 -17.6583 0 -0 59.1622 PRESSURE: 2286600 -11518.4 -196.369 -57.0875 -196.369 -12018.8 -176.788 -51.905 -168.25 -13574.5 GPRESSURE: 2286600 709.074 -192.389 -247.061 -259.618 616.359 -193.796 -175.871 -67.6166 -1160.13 PRESSAVG: 2286600 692.633 51.5224 72.9035 51.5224 716.038 -98.7055 75.7104 -88.1219 -1341.77 GPRESSAVG: 2286600 693.088 56.9023 72.9557 47.8217 719.607 -102.091 69.2716 -100.056 -1342 ENERGY: 2286600 6428.8299 12101.3372 5029.6733 262.3861 -113660.1929 1172.3201 0.9030 0.0000 35143.8687 -53520.8746 307.9087 -88664.7433 -53336.1874 308.3196 -12370.5564 55.1022 453502.0787 22.2990 23.5642 SMD 2286700 -17.748 -6.04085 -17.4582 0 0 -10.7044 PRESSURE: 2286700 -11988.3 -152.025 429.163 -152.025 -11973.6 -352.651 428.668 -353.556 -13233 GPRESSURE: 2286700 363.058 -67.3189 405.145 89.3435 229.228 -215.414 299.119 -157.638 -1047.68 PRESSAVG: 2286700 610.925 6.03285 159.042 6.03285 609.501 -35.4 160.786 -32.4395 -1273.11 GPRESSAVG: 2286700 600.355 -1.82795 165.873 2.87353 619.34 -30.4073 160.189 -38.8846 -1285.21 ENERGY: 2286700 6435.5261 12311.8370 5052.5300 245.0282 -113654.5326 1090.5101 0.4231 0.0000 35080.2780 -53438.4002 307.3516 -88518.6781 -53261.3766 308.7608 -12398.2670 -151.7979 453482.8068 -17.5627 -21.8379 SMD 2286800 -17.537 -5.94148 -17.2716 0 0 -75.8596 PRESSURE: 2286800 -12127.6 -25.1226 215.429 -25.1226 -11901.9 -349.591 220.907 -347.276 -13115 GPRESSURE: 2286800 404.297 23.0141 188.386 81.4823 363.674 -25.3976 91.6371 -156.007 -925.407 PRESSAVG: 2286800 610.014 -35.9677 112.518 -35.9677 593.057 -27.3721 113.797 -29.5013 -1231.56 GPRESSAVG: 2286800 611.477 -24.3585 106.294 -24.9423 583.003 -21.9134 114.455 -18.2189 -1221.38 ENERGY: 2286800 6396.2639 12309.9783 5007.4527 248.1545 -113783.8059 1076.0085 0.2421 0.0000 35233.6913 -53512.0146 308.6957 -88745.7059 -53328.9883 308.8763 -12381.5387 -52.4785 453863.7521 -9.4971 -8.9681 SMD 2286900 -18.0003 -6.06633 -17.3215 0 0 -58.8968 PRESSURE: 2286900 -11756.4 170.666 -14.4364 170.666 -11259.2 -189.53 -8.40575 -173.998 -12446.1 GPRESSURE: 2286900 756.453 -36.6022 81.0829 145.882 941.177 -100.328 0.667238 -101.584 -385.188 PRESSAVG: 2286900 554.263 -50.8174 45.76 -50.8174 510.282 -40.9091 52.7246 -30.8777 -1171.74 GPRESSAVG: 2286900 557.921 -58.5375 45.1213 -52.3545 514.192 -54.3592 58.1328 -33.7563 -1169.24 ENERGY: 2286900 6267.5120 12212.7495 5034.7682 241.9541 -113788.1151 1367.9531 1.1898 0.0000 35167.1507 -53494.8377 308.1127 -88661.9884 -53307.9442 308.2863 -11820.5641 437.4807 453810.6224 -35.7332 -32.3764 SMD 2287000 -18.0597 -6.15076 -17.7641 0 -0 94.527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2287000 -11677 -63.1702 -4.84222 -63.1702 -11437.3 178.331 -3.91981 200.356 -13380.3 GPRESSURE: 2287000 615.184 -84.5708 -38.2525 -150.811 546.517 79.8459 -124.415 151.579 -1206.13 PRESSAVG: 2287000 605.818 23.0391 52.2333 23.0391 610.687 -122.21 52.7232 -102.375 -1208.9 GPRESSAVG: 2287000 605.139 32.5444 62.3999 2.67065 601.615 -116.631 51.0753 -114.213 -1207.02 TIMING: 2287000 CPU: 23575.3, 0.0228703/step Wall: 23575.3, 0.0228703/step, 31.5864 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2287000 6392.1373 12210.4641 4983.3393 258.2138 -113497.7447 1109.0608 2.3101 0.0000 35048.4461 -53493.7733 307.0727 -88542.2194 -53308.9059 308.0735 -12164.8515 -14.8103 455167.2581 2.5332 -0.0871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2287000 WRITING COORDINATES TO DCD FILE AT STEP 2287000 WRITING COORDINATES TO RESTART FILE AT STEP 2287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2287000 FINISHED WRITING RESTART VELOCITIES SMD 2287100 -17.9204 -5.7474 -17.6983 0 -0 71.3366 PRESSURE: 2287100 -11827.2 39.693 92.7122 39.693 -12134.8 -128.3 90.5195 -111.426 -13873.9 GPRESSURE: 2287100 164.418 83.8346 239.201 -63.2269 171.866 -32.9325 232.59 -83.7992 -1416.55 PRESSAVG: 2287100 560.83 -67.5059 39.754 -67.5059 650.909 26.006 37.4013 45.8188 -1166.27 GPRESSAVG: 2287100 553.905 -63.2899 40.8111 -58.3229 655.34 22.0292 42.7801 52.3263 -1159.37 ENERGY: 2287100 6485.2133 12223.8348 5046.0361 233.1624 -113725.5253 1129.0850 1.3682 0.0000 35212.5941 -53394.2314 308.5108 -88606.8254 -53208.7979 308.1142 -12611.9887 -360.0888 456679.2163 15.1571 16.6253 SMD 2287200 -17.8251 -5.70906 -17.3466 0 0 -51.2097 PRESSURE: 2287200 -11187.1 -345.896 -241.38 -345.896 -11410.5 -91.4697 -238.783 -80.0896 -13099.8 GPRESSURE: 2287200 1029.06 -59.8094 157.755 -211.74 735.36 159.88 -199.908 -182.633 -546.023 PRESSAVG: 2287200 533.749 61.7574 112.644 61.7574 695.36 -70.9423 112.76 -57.0688 -1180.23 GPRESSAVG: 2287200 550.562 51.0889 99.7463 68.91 697.985 -69.7415 111.762 -48.5989 -1188.15 ENERGY: 2287200 6364.6349 12041.7416 5010.3333 257.8680 -113732.8473 1452.3312 0.9423 0.0000 35106.6375 -53498.3584 307.5825 -88604.9958 -53305.3151 308.3605 -11899.1023 406.1320 455582.4252 16.2932 20.1314 LDB: ============= START OF LOAD BALANCING ============== 23587.6 LDB: ============== END OF LOAD BALANCING =============== 23587.6 SMD 2287300 -18.07 -5.96865 -17.2204 0 0 -95.4043 PRESSURE: 2287300 -11729.8 43.3415 -152.094 43.3415 -11663.5 65.6164 -149.619 80.4674 -12833.2 GPRESSURE: 2287300 726.075 174.677 -215.64 93.2043 654.552 3.22916 -12.4614 41.4533 -503.029 PRESSAVG: 2287300 569.509 4.78643 56.3167 4.78643 587.147 -71.0505 60.1699 -57.7149 -1150.02 GPRESSAVG: 2287300 564.803 8.07706 52.278 4.18376 586.761 -65.3153 51.8667 -70.1267 -1150.24 ENERGY: 2287300 6325.8443 12114.0599 5062.9025 239.4129 -113796.0069 1369.3573 0.6438 0.0000 35232.2931 -53451.4930 308.6834 -88683.7861 -53261.5840 307.8987 -12075.5034 292.5327 454037.4992 2.2124 0.4401 LDB: ============= START OF LOAD BALANCING ============== 23589.9 LDB: TIME 23589.9 LOAD: AVG 1.52096 MAX 1.56852 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23859 LDB: TIME 23589.9 LOAD: AVG 1.52096 MAX 1.56852 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23859 LDB: ============== END OF LOAD BALANCING =============== 23589.9 SMD 2287400 -17.8362 -6.31367 -17.604 0 -0 37.5127 PRESSURE: 2287400 -12293.6 4.82713 -241.283 4.82713 -12293.1 235.766 -241.955 250.92 -14073.3 GPRESSURE: 2287400 84.3436 -41.1997 -275.466 -3.27458 192.614 139.137 -355.163 116.923 -1782.4 PRESSAVG: 2287400 633.317 71.4194 33.2421 71.4194 515.367 -51.9167 35.9268 -35.5292 -1156.45 GPRESSAVG: 2287400 629.772 60.9992 43.7667 52.6247 517.798 -53.9815 33.8779 -27.5409 -1160.42 ENERGY: 2287400 6387.8764 12252.3971 4998.4420 254.0974 -113588.6477 1009.5315 0.6104 0.0000 35340.1760 -53345.5170 309.6286 -88685.6929 -53162.7209 309.1646 -12886.6678 -501.8153 454646.1898 -2.5874 -4.2836 SMD 2287500 -17.7476 -6.63343 -17.5264 0 -0 10.1997 PRESSURE: 2287500 -11541.8 58.7871 228.486 58.7871 -11230.1 -80.1358 226.252 -72.8075 -13638.2 GPRESSURE: 2287500 738.59 132.248 -22.2613 -50.5983 939.718 -191.473 73.4708 -172.906 -1283.5 PRESSAVG: 2287500 716.69 -29.9088 50.6401 -29.9088 598.893 -48.4799 48.6485 -38.7509 -1270.33 GPRESSAVG: 2287500 721.784 -27.5477 54.1814 -17.5724 598.049 -56.9166 56.1956 -37.145 -1271.65 ENERGY: 2287500 6456.9969 12188.1842 5027.6539 239.3633 -113346.6693 1065.6817 0.5491 0.0000 35072.9526 -53295.2875 307.2874 -88368.2401 -53110.6508 308.9651 -12136.6965 131.6033 453704.0388 15.0858 16.0596 SMD 2287600 -17.5213 -6.22691 -17.1661 0 0 -115.311 PRESSURE: 2287600 -12147.4 142.672 442.57 142.672 -11750.1 53.2774 441.955 58.0562 -13787 GPRESSURE: 2287600 263.118 -80.105 320.706 -47.1182 303.43 46.2597 187.065 -67.8024 -1525.4 PRESSAVG: 2287600 754.775 -27.1544 151.594 -27.1544 585.579 6.80559 149.618 13.3102 -1309.93 GPRESSAVG: 2287600 750.808 -21.0255 149.628 -25.3744 579.798 16.2542 139.304 6.53455 -1304.82 ENERGY: 2287600 6551.0507 12307.4298 5005.5389 253.4344 -113588.9406 1075.3667 0.7186 0.0000 35091.1850 -53304.2164 307.4471 -88395.4014 -53126.3304 308.3932 -12561.5274 -319.6183 453158.3967 10.1417 8.5964 SMD 2287700 -17.7226 -5.73318 -17.1178 0 0 -132.419 PRESSURE: 2287700 -11739.7 194.887 300.984 194.887 -11781.9 -42.5413 298.497 -28.7545 -13140.4 GPRESSURE: 2287700 1022.43 -28.9374 129.956 -0.317244 654.656 -96.7259 153.998 -174.306 -1023.71 PRESSAVG: 2287700 588.885 2.36411 123.182 2.36411 558.577 -114.057 122.188 -106.044 -1124.8 GPRESSAVG: 2287700 590.608 -0.793417 120.028 0.578786 563.33 -115.901 128.397 -98.9475 -1127.33 ENERGY: 2287700 6403.4176 12227.8163 5041.7472 256.3761 -113838.5297 1304.1779 0.5916 0.0000 35166.9638 -53437.4392 308.1111 -88604.4030 -53251.9710 309.3522 -12220.6882 217.7921 453574.3055 7.5530 8.8684 SMD 2287800 -17.7661 -5.3808 -17.45 0 0 -17.3864 PRESSURE: 2287800 -11501.4 133.536 756.597 133.536 -11355.7 94.4092 753.073 96.0865 -13272.6 GPRESSURE: 2287800 1004.82 168.932 306.231 101.43 943.077 204.463 164.834 76.8614 -1070.83 PRESSAVG: 2287800 606.281 -34.3878 152.257 -34.3878 593.45 -131.92 151.447 -122.123 -1233.15 GPRESSAVG: 2287800 603.685 -29.3311 154.97 -31.6397 601.757 -127.363 148.674 -126.923 -1236.97 ENERGY: 2287800 6319.4838 12337.5883 5073.0138 241.4782 -113613.6575 1240.5165 1.3807 0.0000 35025.8407 -53374.3554 306.8746 -88400.1962 -53187.8207 308.8096 -12043.2227 292.3586 452830.5709 -11.1404 -10.5100 SMD 2287900 -17.8266 -5.28104 -18.2311 0 -0 253.637 PRESSURE: 2287900 -12396.1 -239.189 548.993 -239.189 -11774.8 30.0267 567.98 15.4682 -13791 GPRESSURE: 2287900 127.93 113.869 245.481 21.1418 316.621 254.01 429.487 31.2395 -1502.29 PRESSAVG: 2287900 532.688 -3.422 213.024 -3.422 488.727 -39.8964 211.239 -43.348 -1057.32 GPRESSAVG: 2287900 526.784 -0.131449 209.37 7.31617 477.458 -39.1827 212.013 -46.7863 -1045.15 ENERGY: 2287900 6462.9056 12103.9604 5093.1587 260.4335 -113396.8035 933.0900 0.5966 0.0000 35279.8985 -53262.7601 309.1005 -88542.6586 -53075.2039 307.9650 -12653.9510 -352.5806 454013.9452 -11.9685 -13.6376 SMD 2288000 -17.8034 -5.84112 -18.0785 0 -0 200.285 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2288000 -11930.8 -55.4643 264.687 -55.4643 -11656.3 193.903 258.991 199.205 -14460.9 GPRESSURE: 2288000 344.231 -142.647 88.9827 -149.714 457.054 241.746 214.274 196.734 -1916.5 PRESSAVG: 2288000 612.682 -12.3229 197.214 -12.3229 627.518 -1.8422 203.985 -3.01904 -1222.73 GPRESSAVG: 2288000 613.379 -29.9944 206.538 -14.5171 630.343 -15.1797 204.052 -1.7456 -1230.31 TIMING: 2288000 CPU: 23598.3, 0.0230124/step Wall: 23598.3, 0.0230124/step, 31.7763 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2288000 6404.2219 12193.6344 5025.1656 238.6804 -113473.9515 984.3410 0.8795 0.0000 35321.6189 -53305.4098 309.4661 -88627.0287 -53111.7413 309.0608 -12682.6680 -371.7388 454248.8682 5.8246 4.4700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2288000 WRITING COORDINATES TO DCD FILE AT STEP 2288000 WRITING COORDINATES TO RESTART FILE AT STEP 2288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2288000 FINISHED WRITING RESTART VELOCITIES SMD 2288100 -17.8255 -6.63405 -17.1264 0 0 -130.845 PRESSURE: 2288100 -11854.2 -413.208 355.081 -413.208 -11151.7 -11.7167 351.382 -6.51403 -12942 GPRESSURE: 2288100 649.739 -175.106 233.528 -197.259 1234.9 -95.43 108.774 -24.1195 -826.096 PRESSAVG: 2288100 455.741 -46.043 62.1075 -46.043 679.453 -1.6125 55.3344 3.89346 -1165.32 GPRESSAVG: 2288100 465.835 -43.7239 52.3265 -57.8859 680.226 3.74595 63.9846 1.80203 -1164.51 ENERGY: 2288100 6397.3673 12210.2984 5014.9059 241.6453 -113701.6093 1479.6274 1.6854 0.0000 35031.8680 -53324.2116 306.9274 -88356.0796 -53137.9966 308.6099 -11982.6641 352.8490 453088.2043 -10.0403 -6.1498 SMD 2288200 -17.6201 -7.16878 -17.0184 0 0 -168.691 PRESSURE: 2288200 -12027.5 107.52 551.919 107.52 -11965.4 -81.0148 557.001 -63.5678 -13245.5 GPRESSURE: 2288200 362.876 183.57 302.915 -41.9375 506.931 -72.1824 101.41 -157.743 -1327.28 PRESSAVG: 2288200 606.669 -11.9057 123.509 -11.9057 642.097 -86.6193 124.756 -73.373 -1213.23 GPRESSAVG: 2288200 597.105 -12.4383 133.046 -9.69069 644.321 -82.2906 110.93 -75.3636 -1217.13 ENERGY: 2288200 6400.1103 12222.1707 5081.3826 249.5454 -113637.9949 1164.5968 2.5801 0.0000 35286.4154 -53231.1935 309.1576 -88517.6089 -53042.1471 309.2806 -12412.8100 -152.4901 453470.9284 11.8448 8.0994 SMD 2288300 -17.3776 -6.58201 -17.47 0 0 -12.1419 PRESSURE: 2288300 -11454.3 323.084 214.938 323.084 -11376.3 -120.078 206.332 -108.65 -13052.8 GPRESSURE: 2288300 670.98 168.913 19.6278 55.9972 918.164 -286.56 -26.1706 -374.706 -1092.88 PRESSAVG: 2288300 474.068 17.74 164.727 17.74 661.819 -175.329 164.221 -160.479 -1095.82 GPRESSAVG: 2288300 476.95 22.7756 160.156 18.4816 655.308 -186.243 173.604 -145.414 -1095.81 ENERGY: 2288300 6447.4696 12192.4344 5050.2974 238.6733 -113386.7236 1064.4557 1.9205 0.0000 35114.1858 -53277.2869 307.6487 -88391.4727 -53088.5256 309.0157 -11961.1522 165.4224 453451.2587 13.3566 12.1478 SMD 2288400 -17.8959 -6.29339 -17.6765 0 -0 59.2216 PRESSURE: 2288400 -11302.6 372.857 448.752 372.857 -11412.1 137.49 444.734 145.65 -12866.3 GPRESSURE: 2288400 941.841 326.741 291.501 93.9065 600.354 142.645 323.777 169.467 -1134.36 PRESSAVG: 2288400 528.952 74.2279 175.88 74.2279 532.832 -66.5582 168.776 -55.4809 -1162.41 GPRESSAVG: 2288400 531.941 84.8115 179.985 73.5516 528.614 -55.0554 174.724 -62.4602 -1150.33 ENERGY: 2288400 6367.9471 12213.4891 4996.1129 244.1840 -113419.0552 1317.9471 1.5316 0.0000 35027.6931 -53250.1503 306.8909 -88277.8435 -53058.0795 306.9058 -11860.3275 135.9442 454619.4706 -33.5429 -29.9256 SMD 2288500 -18.1768 -6.2796 -17.4918 0 0 -5.29077 PRESSURE: 2288500 -12177.1 421.765 434.565 421.765 -11404.6 293.208 437.464 293.293 -13581.1 GPRESSURE: 2288500 293.384 155.476 286.61 67.8585 673.225 80.9658 385.975 255.972 -1558.87 PRESSAVG: 2288500 536.855 136.663 149.55 136.663 481.052 19.0861 143.797 26.5936 -1037.35 GPRESSAVG: 2288500 545.925 117.834 150.882 138.558 486.593 9.06756 142.118 20.2309 -1042.46 ENERGY: 2288500 6399.0070 12218.8165 5006.9610 234.5574 -113418.7810 1224.4775 1.2095 0.0000 35141.6573 -53192.0949 307.8893 -88333.7522 -53005.4609 307.9883 -12387.6045 -197.4213 455158.5094 -6.4811 -3.3140 SMD 2288600 -18.0372 -6.35477 -17.0356 0 0 -164.117 PRESSURE: 2288600 -10653.1 288.588 20.9606 288.588 -11596.9 -67.0573 24.6993 -63.6469 -12840.9 GPRESSURE: 2288600 1703.72 160.175 182.381 187.679 942.511 158.236 40.3047 -107.938 -601.018 PRESSAVG: 2288600 589.096 58.1297 157.232 58.1297 556.483 -108.107 157.314 -106.418 -1176.76 GPRESSAVG: 2288600 574.405 60.8182 157.586 54.1415 564.664 -104.431 138.91 -98.835 -1177.5 ENERGY: 2288600 6377.8884 12225.6508 5042.3585 246.6672 -113805.2287 1392.6787 1.2541 0.0000 35380.5720 -53138.1590 309.9826 -88518.7310 -52955.0011 309.1332 -11696.9447 681.7389 455078.2379 -10.3930 -12.8112 SMD 2288700 -18.1451 -6.57615 -16.9208 0 0 -204.337 PRESSURE: 2288700 -12429.4 302.937 32.389 302.937 -11965 -76.169 33.6713 -84.0364 -13565 GPRESSURE: 2288700 113.698 224.191 96.4434 163.467 319.915 39.4873 39.4498 -124.449 -1503.92 PRESSAVG: 2288700 480.8 29.1196 81.1276 29.1196 576.559 -66.0865 84.5357 -67.0031 -1019.56 GPRESSAVG: 2288700 482.572 35.9432 76.7427 30.9493 573.751 -58.4439 94.0306 -73.3677 -1030.37 ENERGY: 2288700 6505.6515 12133.9069 5046.8581 252.7915 -113593.1701 1232.4577 1.6406 0.0000 35298.3716 -53121.4922 309.2624 -88419.8638 -52933.2033 308.9100 -12653.1428 -356.7707 455472.8250 12.5989 8.6494 SMD 2288800 -18.3178 -6.5668 -17.4817 0 0 -9.81704 PRESSURE: 2288800 -12179.2 -395.881 -42.2259 -395.881 -11606.9 -241.427 -25.7923 -246.579 -13308.7 GPRESSURE: 2288800 454.011 -327.519 150.581 -239.551 753.738 -197.184 -12.5773 -160.337 -1112.66 PRESSAVG: 2288800 439.259 -28.7563 195.571 -28.7563 589.203 -76.6034 200.533 -80.7849 -1087.11 GPRESSAVG: 2288800 438.75 -35.6222 200.99 -23.332 585.092 -79.6397 209.695 -79.2323 -1083.66 ENERGY: 2288800 6477.8011 12173.3803 5015.9215 250.7974 -113467.8277 1139.0913 2.2860 0.0000 35325.7544 -53082.7957 309.5023 -88408.5501 -52903.9388 309.1351 -12364.9393 31.6952 454809.9464 -19.5508 -19.9398 SMD 2288900 -18.2566 -6.55485 -17.2075 0 0 -105.437 PRESSURE: 2288900 -11728.2 -62.4347 -24.1365 -62.4347 -11614 -171.284 -16.4768 -162.272 -12807.5 GPRESSURE: 2288900 711.382 -77.5382 -21.9045 -279.224 681.393 -145.145 -88.4927 -58.8308 -636.493 PRESSAVG: 2288900 578.195 -62.0722 18.5527 -62.0722 650.836 -71.8668 29.9311 -65.6334 -1158.41 GPRESSAVG: 2288900 569.303 -70.8146 21.222 -64.6982 648.065 -72.0941 24.7127 -61.4728 -1157.7 ENERGY: 2288900 6419.9944 12190.3670 5005.6829 262.3603 -113633.8612 1248.4568 2.4338 0.0000 35394.4885 -53110.0776 310.1045 -88504.5661 -52922.5344 309.5784 -12049.8871 252.0941 453226.4835 23.5413 19.8905 SMD 2289000 -17.6024 -6.56762 -17.1034 0 0 -141.951 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2289000 -11859.9 -263.075 285.671 -263.075 -11695.9 -180.818 286.235 -180.473 -12966 GPRESSURE: 2289000 438.01 -211.342 170.765 -330.35 325.16 -85.8383 212.339 -168.919 -1235.03 PRESSAVG: 2289000 594.117 -32.5531 139.88 -32.5531 529.938 -155.069 144.61 -152.616 -1167.76 GPRESSAVG: 2289000 592.642 -15.1798 130.613 -40.4318 532.231 -163.567 151.255 -163.008 -1168.52 TIMING: 2289000 CPU: 23621.2, 0.0228634/step Wall: 23621.2, 0.0228634/step, 31.5642 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2289000 6333.8897 12111.7584 5011.3564 257.7955 -113280.0216 1137.2126 2.2031 0.0000 35312.4779 -53113.3279 309.3860 -88425.8059 -52924.5657 309.5714 -12173.9406 -157.2853 453308.8831 -14.5697 -14.5492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2289000 WRITING COORDINATES TO DCD FILE AT STEP 2289000 WRITING COORDINATES TO RESTART FILE AT STEP 2289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2289000 FINISHED WRITING RESTART VELOCITIES SMD 2289100 -17.562 -6.63283 -17.3646 0 0 -51.564 PRESSURE: 2289100 -11816.2 -82.8783 12.5211 -82.8783 -11583.8 -201.762 21.5349 -199.13 -12809.7 GPRESSURE: 2289100 641.256 -138.179 112.936 -107.328 609.609 -120.883 249.568 48.7724 -1131.81 PRESSAVG: 2289100 561.564 -55.2583 -12.8533 -55.2583 543.306 -18.4228 -7.23463 -19.2819 -1117.58 GPRESSAVG: 2289100 573.475 -54.6663 -1.68758 -48.6431 549.254 -19.0563 -16.5432 -5.70938 -1117.02 ENERGY: 2289100 6423.4168 12151.4450 5058.8542 250.4451 -113344.6977 1089.0288 1.3052 0.0000 35199.3871 -53170.8156 308.3951 -88370.2027 -52978.2933 309.2278 -12069.9095 39.6839 452881.6348 -4.2369 1.9036 SMD 2289200 -17.7141 -6.52891 -17.7376 0 -0 77.6814 PRESSURE: 2289200 -11622.1 -243.089 -120.135 -243.089 -12266.7 48.7211 -122.87 65.3777 -13434.5 GPRESSURE: 2289200 539.907 -226.149 -72.7001 -105.663 280.03 107.901 -26.6724 93.9706 -1423.37 PRESSAVG: 2289200 540.434 -60.9034 91.076 -60.9034 594.964 9.92522 96.2112 18.9164 -1185.82 GPRESSAVG: 2289200 544.184 -69.2709 77.7734 -62.7279 593.106 15.2261 94.7349 5.56312 -1181.18 ENERGY: 2289200 6435.3130 12197.9879 5042.5028 243.2675 -113407.8327 1113.1972 1.9814 0.0000 35210.1653 -53163.4177 308.4896 -88373.5830 -52973.7436 309.0006 -12441.0660 -201.1461 453018.6326 -16.8059 -14.6307 SMD 2289300 -17.6714 -6.45607 -17.8215 0 -0 106.469 PRESSURE: 2289300 -11500.6 83.8579 414.512 83.8579 -11584.4 147.128 415.315 157.877 -13313.7 GPRESSURE: 2289300 714.178 236.029 156.4 174.884 915.386 200.975 82.8517 220.961 -960.792 PRESSAVG: 2289300 558.615 -130.522 87.7244 -130.522 611.842 5.44979 84.9325 19.629 -1149.78 GPRESSAVG: 2289300 552.702 -124.196 93.0274 -135.562 614.835 7.47585 78.7101 19.0014 -1147.14 ENERGY: 2289300 6381.7506 12178.9472 5064.8659 257.2457 -113638.7802 1248.1033 1.4863 0.0000 35286.1036 -53220.2776 309.1549 -88506.3812 -53032.0893 309.0182 -12132.8791 222.9241 453697.1388 6.8932 6.8007 SMD 2289400 -17.4722 -6.17491 -17.0805 0 0 -151.297 PRESSURE: 2289400 -12308.4 43.3711 226.338 43.3711 -11198.5 -72.96 224.693 -69.5698 -12982.4 GPRESSURE: 2289400 87.1505 39.878 81.971 -37.7218 993.869 -118.163 81.3907 -219.465 -907.946 PRESSAVG: 2289400 518.993 28.9288 92.7131 28.9288 648.372 5.0708 91.0524 12.6975 -1166.8 GPRESSAVG: 2289400 521.937 33.0989 93.5188 37.6113 644.773 0.10575 104.626 23.3669 -1169.76 ENERGY: 2289400 6445.2204 12098.5487 5019.6885 258.9206 -113531.7379 1172.1322 2.0041 0.0000 35266.6062 -53268.6173 308.9841 -88535.2234 -53087.1532 309.2214 -12163.0834 57.6914 453832.7447 0.1871 -1.0165 SMD 2289500 -17.5992 -5.96981 -16.715 0 0 -278.599 PRESSURE: 2289500 -11577.6 -31.5722 68.0071 -31.5722 -11798.9 40.0785 73.2522 49.8671 -13558.1 GPRESSURE: 2289500 415.885 107.819 -107.38 105.98 270.152 44.715 -300.549 3.5531 -1451.51 PRESSAVG: 2289500 460.334 -21.5548 7.09359 -21.5548 641.159 -85.0731 8.18429 -75.9625 -1098.74 GPRESSAVG: 2289500 458.388 -26.9233 5.83335 -18.8856 641.295 -78.3506 8.74689 -85.5449 -1095.44 ENERGY: 2289500 6409.6495 12264.7656 5078.2684 241.0309 -113417.2235 853.1514 1.6981 0.0000 35216.6777 -53351.9818 308.5466 -88568.6596 -53164.0829 308.8655 -12311.5324 -255.1562 454309.8054 0.9178 1.4130 SMD 2289600 -17.6709 -5.5596 -17.2932 0 0 -78.105 PRESSURE: 2289600 -11889 -41.7412 94.6331 -41.7412 -11706.6 -376.619 100.753 -376.484 -13667.9 GPRESSURE: 2289600 596.103 66.9742 -32.1195 129.411 554.142 -253.592 63.5297 -256.855 -1298.74 PRESSAVG: 2289600 424.807 -110.92 48.9246 -110.92 607.452 -87.3569 60.9726 -86.3649 -1070.72 GPRESSAVG: 2289600 429.543 -111.878 55.9139 -116.339 609.995 -86.9632 50.3342 -81.6885 -1075.14 ENERGY: 2289600 6447.6536 12155.0160 5051.7485 249.4780 -113295.7141 1015.5712 1.4706 0.0000 34981.0333 -53393.7429 306.4821 -88374.7762 -53218.1732 308.0060 -12421.1969 -49.5000 454252.1031 -12.8200 -11.8691 SMD 2289700 -17.4719 -5.77968 -17.7573 0 -0 82.7695 PRESSURE: 2289700 -12272.7 -564.719 351.247 -564.719 -11853.6 -431.76 353.145 -434.815 -13984 GPRESSURE: 2289700 46.4769 -317.729 79.4862 -314.713 514.505 -284.596 155.21 -204.517 -1777.83 PRESSAVG: 2289700 539.32 -91.2201 32.7308 -91.2201 591.216 -135.479 35.177 -137.152 -1060.49 GPRESSAVG: 2289700 539.76 -89.421 25.1736 -92.6203 590.814 -133.089 37.2617 -131.718 -1067.3 ENERGY: 2289700 6514.8968 12209.2131 5024.7171 231.5434 -113221.9287 963.1465 1.7129 0.0000 34881.4077 -53395.2911 305.6092 -88276.6988 -53217.4981 308.3375 -12703.4497 -405.6177 454736.7217 23.3493 21.0912 SMD 2289800 -17.4923 -6.16781 -17.4684 0 0 -17.9355 PRESSURE: 2289800 -11105.5 -94.8439 163.082 -94.8439 -11121.4 -361.141 173.513 -360.637 -12698.2 GPRESSURE: 2289800 1344.96 -30.4642 160.35 77.3834 1278.97 -95.8303 209.837 -206.116 -742.687 PRESSAVG: 2289800 418.687 -59.8438 65.3641 -59.8438 657.555 -186.166 72.0882 -188.685 -1183 GPRESSAVG: 2289800 424.471 -60.9442 65.5958 -56.4179 643.974 -188.65 74.2152 -189.367 -1182.76 ENERGY: 2289800 6345.6235 12250.0966 4993.3093 251.3802 -113618.5031 1458.3165 2.6572 0.0000 34963.1672 -53353.9527 306.3255 -88317.1198 -53166.5177 308.1406 -11641.7029 627.0834 454127.0565 -35.5856 -38.1059 SMD 2289900 -17.5963 -5.79977 -17.622 0 -0 35.0736 PRESSURE: 2289900 -11811.1 18.292 -162.521 18.292 -12120.9 -305.79 -150.587 -306.49 -13515.9 GPRESSURE: 2289900 467.807 67.6168 -97.5063 -69.0802 220.82 -111.868 -110.81 13.062 -1632.97 PRESSAVG: 2289900 552.166 47.2215 28.4422 47.2215 574.454 -123.727 38.606 -122.902 -1166.27 GPRESSAVG: 2289900 549.701 32.5237 26.3375 44.8286 590.031 -127.689 29.5495 -116.592 -1166.91 ENERGY: 2289900 6426.9735 12212.9230 5013.4438 240.5572 -113361.5244 1040.5831 1.6733 0.0000 35144.7591 -53280.6113 307.9165 -88425.3704 -53097.5249 308.1102 -12482.6323 -314.7822 455877.1069 -13.2168 -9.0582 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2290000 -17.6243 -5.38734 -17.5984 0 -0 26.5546 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2290000 -11558.9 38.547 330.914 38.547 -12475.4 -351.169 342.802 -364.233 -13356.6 GPRESSURE: 2290000 483.83 -46.9121 37.0514 -91.1534 42.9233 -120.978 104.152 -6.33778 -1388.32 PRESSAVG: 2290000 685.334 51.3424 4.18839 51.3424 512.517 -28.3603 14.2883 -36.7257 -1204.96 GPRESSAVG: 2290000 684.981 54.8835 5.07022 44.321 515.72 -24.5439 20.2991 -52.6288 -1203.01 TIMING: 2290000 CPU: 23644.1, 0.0229308/step Wall: 23644.1, 0.0229308/step, 31.6508 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290000 6398.3474 12226.7383 5005.9102 235.2331 -113544.9325 1231.4037 1.8303 0.0000 35207.3783 -53238.0911 308.4652 -88445.4694 -53051.2317 308.5722 -12463.6643 -287.1884 455370.0173 -2.3711 -0.7693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2290000 WRITING COORDINATES TO DCD FILE AT STEP 2290000 WRITING COORDINATES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART VELOCITIES SMD 2290100 -17.808 -5.68546 -17.2306 0 0 -101.578 PRESSURE: 2290100 -11612.6 307.993 388.976 307.993 -11487.8 -450.189 399.038 -449.473 -12773.4 GPRESSURE: 2290100 600.623 39.8269 6.51761 195.07 796.078 -212.531 -152.999 -244.313 -600.188 PRESSAVG: 2290100 543.879 97.9746 115.734 97.9746 537.249 -30.0941 125.73 -36.6357 -1029.55 GPRESSAVG: 2290100 539.463 111.275 117.206 104.352 528.292 -28.9771 131.794 -33.327 -1027.22 ENERGY: 2290100 6392.1560 12259.9352 4973.7419 252.6571 -113543.5232 1426.5408 2.8209 0.0000 35068.7620 -53166.9093 307.2507 -88235.6713 -52983.9380 308.3912 -11957.9500 265.5043 455870.9119 17.1922 13.5128 SMD 2290200 -17.7471 -6.37963 -17.3434 0 0 -62.7317 PRESSURE: 2290200 -11519.8 359.864 522.947 359.864 -11779 -119.943 533.667 -116.32 -13455.3 GPRESSURE: 2290200 689.594 188.024 165.231 203.193 271.866 -189.778 475.145 92.2181 -1366.45 PRESSAVG: 2290200 532.829 70.9234 171.389 70.9234 602.287 -7.62089 183.351 -4.58371 -1084.51 GPRESSAVG: 2290200 539.11 80.0272 156.426 60.9415 597.4 -8.6443 187.995 -0.73822 -1088.63 ENERGY: 2290200 6405.9846 12255.5161 5024.1054 227.6740 -113170.6222 1196.4269 2.3282 0.0000 35011.3350 -53047.2520 306.7475 -88058.5870 -52865.0801 309.0625 -12251.3907 -134.9982 457160.2680 16.8679 15.9587 SMD 2290300 -17.7915 -6.46861 -17.4883 0 0 -12.7595 PRESSURE: 2290300 -11096.1 -60.0118 -120.237 -60.0118 -11323.7 -284.081 -117.624 -301.358 -12840.6 GPRESSURE: 2290300 1030.2 -61.0854 -104.605 116.71 989.867 -127.253 -150.725 -35.6984 -651.83 PRESSAVG: 2290300 615.616 53.7409 190.938 53.7409 529.864 -31.8856 195.332 -41.2548 -1122.22 GPRESSAVG: 2290300 607.063 43.4434 204.256 66.2467 539.427 -28.0416 190.642 -40.5794 -1118.59 ENERGY: 2290300 6293.9916 12149.1819 5067.4252 257.9647 -113448.3362 1427.4009 3.1109 0.0000 35215.3619 -53033.8992 308.5351 -88249.2610 -52839.2455 308.8087 -11753.4713 456.0803 456084.6849 7.7535 9.3000 SMD 2290400 -17.6388 -6.4865 -17.4932 0 0 -11.3782 PRESSURE: 2290400 -11301.1 -126.953 -7.16498 -126.953 -11514.8 -236.657 -4.06768 -260.926 -13082.7 GPRESSURE: 2290400 591.829 119.785 215.901 55.7596 741.402 -58.3613 -10.1768 -59.6348 -988.82 PRESSAVG: 2290400 531.702 68.7347 100.519 68.7347 551.256 -2.22797 106.542 -23.2933 -1115.39 GPRESSAVG: 2290400 525.885 68.6379 100.551 71.673 548.726 -7.58241 102.95 -22.413 -1121.8 ENERGY: 2290400 6345.7362 12144.7277 5037.2786 228.6636 -113136.7731 1164.8651 2.6186 0.0000 35152.5707 -53060.3126 307.9850 -88212.8833 -52877.2729 308.8913 -11966.2111 114.8039 455528.5677 -10.8112 -15.7293 SMD 2290500 -17.7263 -6.3905 -17.2775 0 0 -86.6699 PRESSURE: 2290500 -11516.7 -65.7825 19.6289 -65.7825 -11967.1 182.528 27.4603 164.253 -13677.1 GPRESSURE: 2290500 285.311 -213.206 164.723 -78.5163 418.898 151.08 274 -89.1706 -1510.63 PRESSAVG: 2290500 477.403 6.67912 212.179 6.67912 636.627 -8.84643 219.029 -31.4746 -1122.05 GPRESSAVG: 2290500 472.889 8.76934 219.624 -2.75477 634.952 -3.54209 223.978 -38.8536 -1117.14 ENERGY: 2290500 6342.7413 12187.8075 5040.3189 256.5729 -113343.9298 1185.8206 2.9234 0.0000 35248.2012 -53079.5441 308.8228 -88327.7453 -52887.3120 308.9143 -12386.9254 -268.8076 455868.0880 -2.6735 -3.1011 SMD 2290600 -17.9597 -6.57672 -17.3001 0 0 -79.1697 PRESSURE: 2290600 -11802.3 131.741 -296.895 131.741 -11570.1 267.743 -288.151 250.504 -13011.6 GPRESSURE: 2290600 370.419 -32.8453 -20.2924 -301.511 434.836 244.737 -232.889 41.36 -1027.05 PRESSAVG: 2290600 456.763 -14.4595 80.8718 -14.4595 709.654 -31.7056 89.5907 -50.0032 -1201.53 GPRESSAVG: 2290600 470.818 -13.7126 75.9098 -23.2369 706.52 -39.0582 84.7485 -48.5327 -1199.15 ENERGY: 2290600 6382.0041 12064.3904 4974.0381 257.5870 -113213.2353 1201.8337 2.4750 0.0000 35254.4188 -53076.4882 308.8773 -88330.9069 -52889.5176 308.2537 -12128.0062 -73.9301 456786.9497 -11.7041 -7.2711 SMD 2290700 -17.6733 -6.52659 -17.5934 0 -0 22.3835 PRESSURE: 2290700 -11260.3 250.998 -161.824 250.998 -11732.4 -31.3633 -157.343 -45.541 -12886.2 GPRESSURE: 2290700 805.832 -134.209 -131.967 56.3711 416.578 -75.5867 -12.8728 -125.307 -798.364 PRESSAVG: 2290700 430.325 -115.246 -54.1433 -115.246 597.451 -20.4831 -48.2342 -36.7845 -1066.09 GPRESSAVG: 2290700 428.226 -125.351 -57.6434 -103.095 594.334 -20.6864 -52.5598 -32.6373 -1065.21 ENERGY: 2290700 6432.1129 12018.2904 5029.1574 263.8945 -113215.0235 1173.4446 1.2491 0.0000 35234.1841 -53062.6907 308.7000 -88296.8748 -52875.0763 308.1492 -11959.6296 141.3488 455749.9293 -12.7721 -14.2168 SMD 2290800 -17.9276 -6.38605 -17.4141 0 0 -40.2775 PRESSURE: 2290800 -11351.1 185.171 374.168 185.171 -11575 59.6428 388.08 45.9838 -13184.6 GPRESSURE: 2290800 676.868 208.629 79.136 120.581 914.433 4.0831 180.129 -140.724 -911.255 PRESSAVG: 2290800 402.974 -3.79496 6.88729 -3.79496 606.252 -67.0601 17.9019 -83.7186 -1067.67 GPRESSAVG: 2290800 402.921 4.42275 -0.504981 -7.62202 612.744 -62.1392 18.7363 -80.5674 -1067.02 ENERGY: 2290800 6387.1416 12210.6279 5015.8575 243.9034 -113363.1491 1389.5717 1.5884 0.0000 35077.4636 -53036.9950 307.3269 -88114.4586 -52853.5733 308.7375 -12036.8873 226.6821 455928.1997 -19.4810 -17.1181 SMD 2290900 -18.0819 -6.50846 -17.7313 0 -0 69.5868 PRESSURE: 2290900 -11491.5 259.297 39.5339 259.297 -11685.7 -68.4175 57.3111 -84.3366 -13272.5 GPRESSURE: 2290900 484.703 44.884 0.0364827 44.2854 605.596 -195.277 -63.2324 -353.253 -1310.51 PRESSAVG: 2290900 631.208 9.68725 -33.0744 9.68725 558.665 -34.3129 -15.0536 -46.1912 -1126.08 GPRESSAVG: 2290900 619.774 9.47054 -24.0252 13.2637 563.968 -45.7144 -11.5468 -41.7886 -1131.21 ENERGY: 2290900 6334.9193 12045.3043 5074.4415 256.0268 -112896.3111 1149.5560 2.6437 0.0000 35075.9487 -52957.4709 307.3136 -88033.4196 -52776.3918 307.9381 -12149.9382 -73.4029 455777.6554 21.2633 17.5111 SMD 2291000 -18.1732 -6.72128 -18.0802 0 -0 190.434 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2291000 -11667.9 433.617 -154.782 433.617 -11066.8 -158.402 -143.249 -174.67 -13247.5 GPRESSURE: 2291000 593.532 117.329 -201.595 124.631 725.844 -145 -136.395 -65.3024 -1169.64 PRESSAVG: 2291000 624.031 5.31691 -59.6927 5.31691 494.42 -33.5105 -47.1802 -49.255 -1203.94 GPRESSAVG: 2291000 627.422 6.12718 -51.5391 0.455481 490.384 -28.5443 -53.6599 -56.6209 -1199.59 TIMING: 2291000 CPU: 23667, 0.0228793/step Wall: 23667, 0.0228793/step, 31.5735 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2291000 6360.0743 12185.3700 5031.9407 245.8176 -112818.5741 992.5870 3.2382 0.0000 34987.8726 -53011.6737 306.5420 -87999.5464 -52822.6654 307.6794 -11994.0688 49.9127 454476.6335 -28.4959 -27.2629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2291000 WRITING COORDINATES TO DCD FILE AT STEP 2291000 WRITING COORDINATES TO RESTART FILE AT STEP 2291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2291000 FINISHED WRITING RESTART VELOCITIES SMD 2291100 -18.1312 -6.5744 -17.8371 0 -0 105.645 PRESSURE: 2291100 -11637.9 136.876 -2.87837 136.876 -11132.9 320.791 12.7337 304.408 -12949.5 GPRESSURE: 2291100 618.76 208.005 -30.1319 163.16 1140.33 78.0665 16.0762 12.4425 -864.323 PRESSAVG: 2291100 550.536 120.542 -39.8841 120.542 549.298 32.2074 -26.1954 17.7525 -1094.68 GPRESSAVG: 2291100 552.179 118.791 -38.3551 125.653 548.879 35.85 -18.5011 14.2104 -1090.37 ENERGY: 2291100 6392.6407 12134.0869 4957.3268 246.1536 -113318.6213 1307.0561 3.0107 0.0000 35348.5056 -52929.8409 309.7016 -88278.3466 -52742.6172 308.9014 -11906.7680 298.2565 453962.3375 1.7165 3.5622 SMD 2291200 -17.5503 -6.35347 -17.1463 0 0 -134.691 PRESSURE: 2291200 -11849.7 29.6574 131.404 29.6574 -11507.6 351.655 151.178 332.948 -13673.8 GPRESSURE: 2291200 311.906 -0.109483 225.964 17.5097 378.502 185.864 70.246 11.6784 -1667.57 PRESSAVG: 2291200 579.337 47.1991 -13.1629 47.1991 618.296 -85.6429 3.82851 -101.169 -1099.2 GPRESSAVG: 2291200 587.259 44.265 -29.3515 50.5622 631.32 -83.3437 -2.43492 -94.7645 -1111.29 ENERGY: 2291200 6502.1096 12150.8810 5062.4300 236.8776 -112795.3721 838.0950 2.4589 0.0000 35125.7986 -52876.7214 307.7504 -88002.5200 -52696.5947 309.1998 -12343.6963 -325.7191 454348.9952 32.8104 35.7646 LDB: ============= START OF LOAD BALANCING ============== 23679.2 LDB: ============== END OF LOAD BALANCING =============== 23679.2 SMD 2291300 -17.2198 -6.27906 -16.8676 0 0 -231.856 PRESSURE: 2291300 -11443.2 94.5091 -202.497 94.5091 -11583.5 -368.882 -189.45 -393.233 -13118.9 GPRESSURE: 2291300 917.629 -55.8103 -17.0675 -31.846 696.713 -134.982 -166.531 -204.387 -854.078 PRESSAVG: 2291300 665.069 40.8711 -0.584803 40.8711 556.475 41.3102 15.4622 19.3937 -1261.38 GPRESSAVG: 2291300 670.14 39.5289 4.48327 43.1999 548.144 47.98 26.3695 15.1104 -1255.38 ENERGY: 2291300 6490.5731 12292.9926 4948.1066 231.6276 -113118.4940 1072.9253 2.2209 0.0000 35156.3677 -52923.6802 308.0182 -88080.0479 -52739.6959 309.9314 -12048.5153 253.4211 453842.7816 -13.2776 -12.3644 LDB: ============= START OF LOAD BALANCING ============== 23681.5 LDB: TIME 23681.5 LOAD: AVG 1.50317 MAX 1.55924 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21992 LDB: TIME 23681.5 LOAD: AVG 1.50317 MAX 1.55924 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21992 LDB: ============== END OF LOAD BALANCING =============== 23681.5 SMD 2291400 -17.2893 -6.19343 -17.2288 0 0 -106.724 PRESSURE: 2291400 -11599.8 372.175 -71.6518 372.175 -11571.4 -467.661 -65.4177 -489.698 -13647.5 GPRESSURE: 2291400 663.647 64.5193 162.687 183.202 828.124 -178.49 -74.404 -160.345 -1224.72 PRESSAVG: 2291400 653.977 -27.0398 -144.458 -27.0398 705.777 -71.831 -135.261 -92.4058 -1257.68 GPRESSAVG: 2291400 643.192 -23.8528 -129.856 -36.6489 702.036 -83.9614 -144.596 -88.3339 -1254.58 ENERGY: 2291400 6453.4101 12167.2938 5032.4568 247.3062 -112809.8048 776.4652 2.1056 0.0000 35171.2135 -52959.5536 308.1483 -88130.7671 -52774.4596 308.4060 -12272.8965 89.0171 455139.3910 34.0235 30.2170 SMD 2291500 -17.6366 -6.23238 -17.1049 0 0 -150.103 PRESSURE: 2291500 -11571.9 150.025 141.96 150.025 -11358.7 -257.051 140.101 -276.19 -13492.8 GPRESSURE: 2291500 865.469 22.3434 198.105 45.2947 776.224 -145.554 124.956 -125.359 -1426.38 PRESSAVG: 2291500 654.452 -0.143593 -47.2617 -0.143593 653.191 -86.9008 -44.1591 -108.757 -1258.28 GPRESSAVG: 2291500 651.74 7.59868 -55.5845 -1.62113 648.709 -77.4048 -34.7711 -116.809 -1264.81 ENERGY: 2291500 6306.7691 12109.4908 5054.6958 252.0124 -112891.7875 955.5741 2.1233 0.0000 35283.6576 -52927.4645 309.1335 -88211.1220 -52737.0427 308.5884 -12141.1447 71.7701 454587.9984 16.4537 11.8804 SMD 2291600 -17.9394 -6.39121 -17.49 0 0 -16.6865 PRESSURE: 2291600 -11391.4 -433.408 -238.45 -433.408 -11322 -519.106 -233.528 -532.093 -13468.7 GPRESSURE: 2291600 989.786 -250.66 67.6641 -368.814 766.189 -66.1445 4.59108 -173.232 -1561.51 PRESSAVG: 2291600 723.013 -97.8043 -27.4266 -97.8043 616.33 -88.9242 -25.078 -106.558 -1287.89 GPRESSAVG: 2291600 727.852 -100.618 -22.2746 -88.9208 618.467 -97.3036 -27.3888 -100.861 -1291.04 ENERGY: 2291600 6371.8675 12098.0173 5026.2381 234.0003 -113250.3283 1214.1037 2.2555 0.0000 35525.2589 -52778.5870 311.2502 -88303.8459 -52586.4702 309.8186 -12060.7186 64.8207 454432.8827 17.1523 18.4260 SMD 2291700 -17.9722 -6.23158 -17.9423 0 -0 140.094 PRESSURE: 2291700 -11534.6 -14.6 -275.409 -14.6 -11690.7 -253.506 -273.393 -257.083 -13482 GPRESSURE: 2291700 567.539 -96.1036 4.86854 -36.4432 385.835 -172.724 80.2243 -112.096 -1609.1 PRESSAVG: 2291700 626.065 -120.196 -49.7573 -120.196 638.968 -199.14 -44.6031 -206.109 -1212.89 GPRESSAVG: 2291700 629.078 -124.965 -57.7713 -130.009 641.392 -195.629 -35.3397 -212.83 -1212.14 ENERGY: 2291700 6298.7708 12151.6134 5023.5752 252.6246 -113143.3361 1012.3639 1.2096 0.0000 35570.7163 -52832.4624 311.6485 -88403.1787 -52643.7304 310.1867 -12235.7774 -218.5744 455149.3878 17.3815 19.4422 SMD 2291800 -18.0728 -6.21719 -17.8571 0 -0 110.17 PRESSURE: 2291800 -11506 -62.328 91.5432 -62.328 -11246.6 87.1678 96.7215 82.0426 -13342.4 GPRESSURE: 2291800 640.336 129.544 303.106 -248.185 815.243 -38.3542 115.62 -7.16261 -1128.13 PRESSAVG: 2291800 533.343 -62.6198 -58.5578 -62.6198 580.918 -66.0203 -55.4435 -69.5401 -1202.77 GPRESSAVG: 2291800 536.343 -55.1985 -54.3192 -52.6984 575.921 -71.8669 -65.0831 -68.968 -1199.44 ENERGY: 2291800 6321.3036 12123.0968 5015.1289 250.0046 -113343.0604 1339.9090 1.5165 0.0000 35339.7094 -52952.3917 309.6246 -88292.1011 -52764.3228 310.5614 -12031.6651 109.1505 455282.9574 -29.5045 -29.0592 SMD 2291900 -18.0723 -6.05135 -17.3221 0 0 -76.0402 PRESSURE: 2291900 -12004.6 247.374 92.2342 247.374 -11547.7 344.242 108.373 336.297 -13622.9 GPRESSURE: 2291900 201.23 29.8098 244.428 227.388 625.708 82.2681 146.67 167.549 -1363.56 PRESSAVG: 2291900 508.288 2.39587 75.0085 2.39587 640.583 -64.3865 84.7754 -71.0148 -1170.29 GPRESSAVG: 2291900 500.946 -7.73425 68.8214 -6.56562 643.525 -66.555 85.8521 -66.9997 -1164.44 ENERGY: 2291900 6389.3269 12251.3055 4940.7588 231.9189 -112952.0605 969.8994 2.9707 0.0000 35296.4600 -52869.4203 309.2456 -88165.8803 -52683.5780 310.0184 -12391.7489 -178.8728 457006.6835 -7.1415 -6.6554 SMD 2292000 -17.8391 -5.94848 -17.0288 0 0 -178.267 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2292000 -11983 60.0286 17.9963 60.0286 -11382.6 -26.1535 29.0721 -47.055 -13317.1 GPRESSURE: 2292000 194.159 -107.239 116.049 -50.6385 509.764 133.662 -125.936 10.6198 -1186.27 PRESSAVG: 2292000 495.912 22.2082 15.1901 22.2082 660.557 -32.7779 30.314 -44.8482 -1095.83 GPRESSAVG: 2292000 495.812 19.5115 24.2947 22.4629 663.15 -27.0892 18.3941 -48.7527 -1099.25 TIMING: 2292000 CPU: 23689.9, 0.0228902/step Wall: 23689.9, 0.0228902/step, 31.5821 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2292000 6361.0645 12164.6133 4925.0719 235.8260 -112984.7499 1076.3219 1.7769 0.0000 35284.3608 -52935.7146 309.1396 -88220.0754 -52756.1663 309.4403 -12227.5741 -160.7838 456269.7050 20.2119 19.9039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2292000 WRITING COORDINATES TO DCD FILE AT STEP 2292000 WRITING COORDINATES TO RESTART FILE AT STEP 2292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2292000 FINISHED WRITING RESTART VELOCITIES SMD 2292100 -17.5374 -6.07785 -17.4802 0 0 -21.8117 PRESSURE: 2292100 -12205.8 2.50529 -198.67 2.50529 -11789.2 204.296 -193.152 194.158 -13231.9 GPRESSURE: 2292100 -28.8826 -70.4424 -104.431 -80.9756 275.323 335.413 -253.252 180.048 -1127.27 PRESSAVG: 2292100 539.504 26.4388 30.4216 26.4388 581.826 15.4261 38.8848 -4.69462 -1095.29 GPRESSAVG: 2292100 540.302 34.6282 29.7892 30.0032 582.424 16.3072 47.2022 -0.25766 -1099.72 ENERGY: 2292100 6351.7099 12217.1959 5018.1588 250.4791 -112947.4520 853.6968 0.5240 0.0000 35328.4257 -52927.2619 309.5257 -88255.6876 -52738.5500 309.2396 -12408.9853 -293.6099 455364.5448 8.6785 7.6696 SMD 2292200 -17.6625 -6.46809 -17.6469 0 -0 35.7513 PRESSURE: 2292200 -11847.8 28.817 -272.198 28.817 -11339.7 298.377 -264.261 289.451 -12801.5 GPRESSURE: 2292200 539.82 -152.999 -221.678 19.6993 834.744 356.131 -394.958 246.103 -523.031 PRESSAVG: 2292200 499.316 -7.86211 -3.47522 -7.86211 673.791 56.1593 1.64042 44.8321 -1114.46 GPRESSAVG: 2292200 502.867 -1.42964 -4.57879 -8.14819 668.481 51.3744 7.617 43.7875 -1111.8 ENERGY: 2292200 6344.6595 12170.8126 4944.1548 238.6619 -112988.7179 1018.5079 1.1829 0.0000 35325.7908 -52944.9475 309.5026 -88270.7383 -52760.1342 309.3191 -11996.3537 283.8441 455865.6606 19.5482 19.8493 SMD 2292300 -17.8766 -6.52853 -17.3986 0 0 -50.848 PRESSURE: 2292300 -11957.6 -11.658 -324.053 -11.658 -11161.1 -331.075 -309.983 -326.6 -13138.6 GPRESSURE: 2292300 388.432 -169.231 -99.9213 -85.0484 896.212 -146.018 -274.944 -98.2166 -1080.44 PRESSAVG: 2292300 503.883 -101.704 53.6432 -101.704 596.036 25.6818 61.6948 22.7751 -1094.74 GPRESSAVG: 2292300 497.653 -105.694 51.0685 -102.852 602.575 23.4333 51.9034 28.9754 -1102.39 ENERGY: 2292300 6323.5608 12274.4795 5007.2970 245.2852 -113367.9934 1309.2499 1.4680 0.0000 35195.4745 -53011.1787 308.3609 -88206.6531 -52828.1484 308.8489 -12085.7503 68.0670 456810.0449 1.7273 -0.7198 SMD 2292400 -17.9224 -6.10466 -17.3192 0 0 -78.7847 PRESSURE: 2292400 -11520.1 145.319 -378.573 145.319 -11052.5 -112.773 -373.645 -115.99 -12998.3 GPRESSURE: 2292400 807.041 283.451 -227.604 168.061 1038.09 -38.3867 -329.11 -35.6414 -688.353 PRESSAVG: 2292400 518.378 -136.402 -33.6585 -136.402 602.053 -38.8957 -23.9396 -37.6555 -1191.66 GPRESSAVG: 2292400 523.405 -140.263 -29.6957 -141.394 597.978 -31.9296 -26.7849 -45.0937 -1189 ENERGY: 2292400 6403.7202 12296.9621 4979.6925 263.8228 -113587.9100 1583.3872 0.8539 0.0000 35087.6201 -52971.8512 307.4159 -88059.4713 -52785.3508 308.7200 -11856.9668 385.5919 455538.3314 -23.7429 -22.5390 SMD 2292500 -17.7982 -5.6188 -17.942 0 -0 137.237 PRESSURE: 2292500 -11760.1 -309.673 -235.862 -309.673 -11138.5 -139.055 -238.374 -139.976 -13480.7 GPRESSURE: 2292500 344.525 -6.39379 -226.303 -221.524 848.172 -198.527 -106.673 -261.143 -1350.85 PRESSAVG: 2292500 565.821 -8.36023 -76.8398 -8.36023 664.221 -32.5524 -74.4128 -34.323 -1160.08 GPRESSAVG: 2292500 569.847 -12.5803 -82.9794 1.26891 662.471 -34.4657 -64.7158 -26.8116 -1156.6 ENERGY: 2292500 6465.2685 12165.4891 5020.4826 238.7056 -113411.3169 1217.3250 0.9726 0.0000 35203.7895 -53099.2841 308.4337 -88303.0736 -52916.3556 309.4426 -12126.4371 -52.7188 456173.6408 23.3196 25.2392 SMD 2292600 -17.744 -5.59413 -17.9712 0 -0 147.02 PRESSURE: 2292600 -11500.5 10.6318 -12.5092 10.6318 -11327.3 -173.983 -8.06064 -183.431 -13436.1 GPRESSURE: 2292600 610.195 130.003 106.123 39.8418 790.178 -29.3905 -17.2284 -52.2296 -1325.53 PRESSAVG: 2292600 459.862 -120.844 57.5926 -120.844 713.805 -43.1385 64.6056 -55.5329 -1188.31 GPRESSAVG: 2292600 455.251 -111.352 57.4536 -124.475 714.972 -48.9968 60.9255 -60.4068 -1190.42 ENERGY: 2292600 6433.1518 12207.9725 5035.2784 256.8443 -113404.0854 1190.7859 1.3284 0.0000 35117.1907 -53161.5336 307.6750 -88278.7242 -52981.8665 308.8607 -12087.9604 24.9463 455426.7222 -4.8800 -6.7317 SMD 2292700 -17.9512 -5.82124 -17.332 0 0 -75.4003 PRESSURE: 2292700 -12005 -425.705 45.7408 -425.705 -11278.2 -46.5949 58.2846 -61.1988 -13156.1 GPRESSURE: 2292700 452.452 -320.561 -130.611 -131.219 806.395 -4.31557 -31.8957 186.278 -1105.92 PRESSAVG: 2292700 581.003 -131.5 23.0592 -131.5 713.982 5.23283 41.0047 -10.7019 -1271.08 GPRESSAVG: 2292700 580.564 -135.945 22.4374 -120.897 715.514 5.24487 37.6873 -12.3185 -1264.1 ENERGY: 2292700 6357.7928 12143.5097 5056.3130 259.5228 -113600.1858 1276.2291 2.2856 0.0000 35419.5715 -53084.9612 310.3243 -88504.5328 -52894.7345 308.6823 -12146.4258 50.9746 455398.3347 7.9689 10.6580 SMD 2292800 -17.5138 -6.33405 -16.9194 0 0 -219.069 PRESSURE: 2292800 -11886.6 -293.634 -219.185 -293.634 -11560.4 -162.079 -197.089 -172.257 -13009.2 GPRESSURE: 2292800 432.919 -41.2527 -180.363 -225.694 690.556 -112.738 -96.0276 -26.6251 -911.854 PRESSAVG: 2292800 576.346 -154.382 -54.4333 -154.382 578.491 -53.1326 -38.6901 -64.0633 -1224.6 GPRESSAVG: 2292800 573.928 -146.913 -63.5613 -161.307 577.938 -49.0808 -32.535 -69.3047 -1222.98 ENERGY: 2292800 6319.3386 12298.2861 5017.3404 247.4035 -113317.1473 1094.4790 4.0160 0.0000 35308.8771 -53027.4065 309.3544 -88336.2836 -52841.8301 309.1315 -12152.0806 70.5404 454959.2785 -23.2554 -23.7059 SMD 2292900 -17.555 -6.89752 -17.3437 0 0 -72.0261 PRESSURE: 2292900 -11604.2 -308.45 -39.6602 -308.45 -11429.8 -103.19 -30.5112 -114.744 -13357.4 GPRESSURE: 2292900 649.532 -213.252 37.8826 -159.295 711.547 -34.116 -58.3507 -223.704 -1120.69 PRESSAVG: 2292900 600.671 -119.114 -48.0273 -119.114 623.338 -61.8399 -33.4521 -69.3257 -1206.76 GPRESSAVG: 2292900 600.925 -121.201 -37.3343 -118.909 627.518 -57.7275 -48.5614 -67.5268 -1204.8 ENERGY: 2292900 6384.1862 12226.0812 5037.6145 242.6377 -113432.1610 1216.8009 1.8406 0.0000 35253.0038 -53069.9961 308.8649 -88322.9999 -52880.7016 309.0633 -12130.4564 80.1308 454392.1364 5.7501 7.8818 SMD 2293000 -17.299 -6.96883 -17.7126 0 -0 55.7963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2293000 -11609.1 -256.531 109.452 -256.531 -11423.7 78.8894 123.999 84.7217 -14004.6 GPRESSURE: 2293000 598.562 1.54902 106.314 22.8611 625.55 94.2241 130.677 9.66817 -1676.59 PRESSAVG: 2293000 585.76 -183.299 -27.4936 -183.299 663.972 -70.5309 -16.6453 -75.1202 -1239.05 GPRESSAVG: 2293000 587.237 -180.802 -19.0852 -180.752 659.096 -77.0625 -5.64923 -61.5398 -1241.18 TIMING: 2293000 CPU: 23712.9, 0.0229903/step Wall: 23712.9, 0.0229903/step, 31.7139 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2293000 6340.8213 12254.0708 5004.6090 255.0804 -113337.1082 1164.2702 3.0282 0.0000 35273.9016 -53041.3267 309.0480 -88315.2283 -52856.9539 309.8725 -12345.8205 -150.8247 455127.8935 3.5618 1.7182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2293000 WRITING COORDINATES TO DCD FILE AT STEP 2293000 WRITING COORDINATES TO RESTART FILE AT STEP 2293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2293000 FINISHED WRITING RESTART VELOCITIES SMD 2293100 -16.9713 -6.8039 -17.6238 0 -0 24.5837 PRESSURE: 2293100 -11522.2 -49.9086 -155.571 -49.9086 -11173.9 -272.793 -136.761 -268.189 -13571 GPRESSURE: 2293100 511.716 86.1546 -210.706 -0.746959 936.391 -114.031 49.2909 -34.5687 -1206.32 PRESSAVG: 2293100 481.532 -96.0529 -5.59051 -96.0529 745.247 -45.0764 10.3924 -37.6481 -1259.12 GPRESSAVG: 2293100 485.735 -98.087 -16.6852 -92.2788 748.372 -48.8973 3.82637 -48.2167 -1257.94 ENERGY: 2293100 6250.2780 12179.1086 5054.7338 248.6405 -113384.7209 1275.3776 2.8076 0.0000 35325.4958 -53048.2790 309.5000 -88373.7748 -52856.6957 309.1261 -12089.0224 80.5950 455273.7968 -10.7796 -7.9439 SMD 2293200 -16.8764 -7.05272 -17.5647 0 -0 3.72946 PRESSURE: 2293200 -11585.2 -37.0786 74.0231 -37.0786 -12056 4.73269 91.115 18.2574 -12990 GPRESSURE: 2293200 620.582 -189.481 104.025 -198.375 515.477 7.48471 144.062 58.955 -852.557 PRESSAVG: 2293200 542.619 -104.009 -9.52065 -104.009 584.848 -32.7302 6.01358 -24.3336 -1116 GPRESSAVG: 2293200 543.079 -108.884 -5.40412 -111.835 582.717 -12.601 10.7407 -36.011 -1120.62 ENERGY: 2293200 6325.9104 12169.5555 5044.5763 250.0620 -113209.8781 1256.1918 2.2920 0.0000 35187.1000 -52974.1902 308.2875 -88161.2902 -52786.7921 308.3804 -12210.3746 94.5005 455645.1204 3.8217 1.7244 SMD 2293300 -17.1728 -6.80983 -17.5662 0 -0 3.90148 PRESSURE: 2293300 -11041.5 -345.549 128.4 -345.549 -11213.5 202.134 143.063 211.984 -13147.9 GPRESSURE: 2293300 1312.52 -186.605 52.5453 -233.527 1166.38 55.2705 214.081 68.4782 -750.109 PRESSAVG: 2293300 538.503 -6.03323 -11.7074 -6.03323 552.08 -9.55987 3.79313 3.70042 -1131.86 GPRESSAVG: 2293300 535.575 -8.51343 -14.0103 -1.74483 552.52 -20.8461 7.59616 22.8921 -1136.03 ENERGY: 2293300 6250.7940 12442.9919 5004.8974 244.7375 -113308.5175 1368.0240 2.4077 0.0000 35027.4736 -52967.1913 306.8889 -87994.6649 -52785.6939 308.9164 -11800.9480 576.2633 454826.5831 -13.7606 -15.9769 SMD 2293400 -17.3635 -6.54775 -17.1078 0 0 -155.713 PRESSURE: 2293400 -11894.7 327.996 -142.416 327.996 -11579.1 441.372 -131.354 450.814 -13459.1 GPRESSURE: 2293400 308.755 508.026 122.006 383.022 477.697 358.32 -55.6622 319.279 -1250.42 PRESSAVG: 2293400 609.681 -60.8289 -15.9966 -60.8289 673.646 16.0634 -4.77328 26.1362 -1261.92 GPRESSAVG: 2293400 605.153 -52.1777 -20.9394 -59.9804 668.973 19.2699 -8.02281 21.783 -1255.25 ENERGY: 2293400 6357.6876 12236.3578 5060.8566 267.9235 -112995.1097 922.8765 1.3100 0.0000 35261.0106 -52887.0871 308.9350 -88148.0977 -52703.4024 309.1250 -12310.9229 -154.6565 455243.4026 7.1342 6.2908 SMD 2293500 -17.6049 -6.52109 -16.6183 0 0 -326.1 PRESSURE: 2293500 -10961.1 146.683 -344.837 146.683 -11375.3 112.965 -322.522 116.561 -13389.5 GPRESSURE: 2293500 1044.82 -30.4329 -128.822 138.347 707.255 138.81 -207.549 12.1504 -1195.93 PRESSAVG: 2293500 716.153 46.2333 -16.6239 46.2333 505.525 19.8706 0.0231146 24.4023 -1288.28 GPRESSAVG: 2293500 715.812 47.1634 -9.07263 44.2271 508.515 14.7965 12.5765 24.8215 -1287.02 ENERGY: 2293500 6282.3120 12119.3228 4991.5965 245.1969 -113200.2315 1064.5218 1.5056 0.0000 35527.7924 -52967.9835 311.2724 -88495.7759 -52781.2397 309.7944 -11908.6588 185.3817 454329.1343 -22.1994 -20.8985 SMD 2293600 -17.7655 -6.46709 -17.4849 0 0 -25.3861 PRESSURE: 2293600 -11577.6 -211.978 135.604 -211.978 -11986.5 -288.161 153.544 -286.588 -13147.4 GPRESSURE: 2293600 515.37 -148.706 77.489 -106.448 397.658 -190.977 -9.05291 -312.886 -1182.02 PRESSAVG: 2293600 705.663 27.0127 38.5242 27.0127 603.913 23.6053 59.0616 26.9766 -1348.68 GPRESSAVG: 2293600 706.362 21.2396 34.6946 22.7527 608.914 24.2932 60.0291 19.6168 -1356.04 ENERGY: 2293600 6344.0307 12204.5617 5049.7294 254.4079 -113041.1110 934.4239 2.0010 0.0000 35265.3748 -52986.5818 308.9733 -88251.9566 -52798.6283 309.6914 -12237.1459 -89.6628 454495.3820 -13.0360 -13.5883 SMD 2293700 -17.7811 -6.5742 -17.2684 0 0 -100.957 PRESSURE: 2293700 -12071.5 85.4086 -139.831 85.4086 -11619.1 -128.039 -119.38 -129.872 -13278.1 GPRESSURE: 2293700 433.227 -34.5921 -123.689 119.961 653.344 -280.249 -76.7822 -141.679 -1224.41 PRESSAVG: 2293700 719.96 -36.3405 37.7197 -36.3405 530.111 -51.8209 57.7003 -52.1851 -1281.33 GPRESSAVG: 2293700 724.773 -31.569 36.6094 -37.6071 524.056 -59.3409 45.5638 -37.5954 -1277.5 ENERGY: 2293700 6311.7205 12258.5337 5090.6925 251.1904 -113162.1037 1084.7578 2.6183 0.0000 35228.8199 -52933.7706 308.6530 -88162.5905 -52754.0377 309.8086 -12322.8756 -45.9454 454815.9747 -10.4213 -9.5561 SMD 2293800 -17.3665 -6.92955 -17.3069 0 0 -87.9163 PRESSURE: 2293800 -11431.5 -306.417 108.024 -306.417 -11319.2 56.2676 119.24 54.1051 -12984.7 GPRESSURE: 2293800 1153.71 -196.3 244.329 -216.761 774.322 159.651 101.404 272.118 -782.063 PRESSAVG: 2293800 617.977 -137.874 -36.6312 -137.874 624.447 -30.3192 -19.8016 -36.2717 -1222.53 GPRESSAVG: 2293800 615.821 -140.4 -26.4367 -139.277 629.15 -23.0182 -25.38 -46.0206 -1224.19 ENERGY: 2293800 6392.7908 12371.5654 5053.3100 239.6976 -113457.1608 1237.0613 0.8221 0.0000 35205.2252 -52956.6883 308.4463 -88161.9135 -52772.2484 309.2043 -11911.7929 381.9908 454663.6692 6.6305 6.9286 SMD 2293900 -17.0912 -7.14155 -16.7746 0 0 -273.202 PRESSURE: 2293900 -12481.8 -246.05 48.844 -246.05 -11996.7 154.833 60.3375 168.022 -13458.8 GPRESSURE: 2293900 171.748 -63.3699 102.228 -117.321 221.881 59.8356 -1.56004 39.8431 -1225.53 PRESSAVG: 2293900 581.258 -165.429 39.6399 -165.429 584.879 76.3923 50.9093 81.6064 -1179.21 GPRESSAVG: 2293900 578.412 -168.793 22.9632 -161.867 581.833 73.1718 61.3825 78.1329 -1181.22 ENERGY: 2293900 6407.4932 12084.5660 5069.0205 241.8395 -113158.5509 1043.2025 1.0458 0.0000 35327.1832 -52984.2003 309.5148 -88311.3834 -52794.3416 309.4244 -12645.7837 -277.2996 454529.4789 -4.3570 -6.9928 SMD 2294000 -16.7889 -7.08018 -17.0871 0 0 -164.977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2294000 -11585.1 -56.9129 -273.584 -56.9129 -11907.6 -131.275 -263.102 -117.111 -13451.3 GPRESSURE: 2294000 609.363 -1.59309 -108.787 -171.258 490.611 -270.948 30.477 9.68226 -1371.17 PRESSAVG: 2294000 545.547 -90.541 36.2353 -90.541 716.124 -13.7904 49.4965 -2.06374 -1279.96 GPRESSAVG: 2294000 545.222 -76.902 36.0326 -83.4718 711.451 -11.5865 51.8118 4.87211 -1272.45 TIMING: 2294000 CPU: 23735.9, 0.0230486/step Wall: 23735.9, 0.0230486/step, 31.7879 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2294000 6311.3053 12305.4010 5001.8844 240.6678 -113263.0020 1163.6144 2.3671 0.0000 35190.7972 -53046.9647 308.3199 -88237.7619 -52868.3198 308.5238 -12314.6773 -90.3994 453991.6366 -6.0948 -5.2592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2294000 WRITING COORDINATES TO DCD FILE AT STEP 2294000 WRITING COORDINATES TO RESTART FILE AT STEP 2294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2294000 FINISHED WRITING RESTART VELOCITIES SMD 2294100 -16.8437 -6.8197 -17.8917 0 -0 114.191 PRESSURE: 2294100 -11976.2 -138.05 -385.466 -138.05 -11544 -114.125 -386.305 -87.6937 -13386.1 GPRESSURE: 2294100 318.641 -269.936 -67.31 -89.1984 795.757 40.9227 -94.7526 34.7768 -1272.72 PRESSAVG: 2294100 572.436 -65.8249 25.27 -65.8249 688.469 50.9014 29.4102 75.2313 -1248.37 GPRESSAVG: 2294100 565.347 -83.1517 36.6469 -71.9459 694.63 58.7078 20.173 75.574 -1255.38 ENERGY: 2294100 6476.9328 12152.3324 5032.2303 240.7473 -113398.6378 1328.0964 3.6176 0.0000 35040.4963 -53124.1846 307.0030 -88164.6810 -52943.8076 308.9872 -12302.1094 -52.7737 453453.8816 4.1781 1.5336 SMD 2294200 -17.0881 -6.55278 -17.6455 0 -0 28.3061 PRESSURE: 2294200 -11992 -134.887 -142.927 -134.887 -11144.8 86.0923 -137.212 96.5624 -13147.8 GPRESSURE: 2294200 620.348 -44.6586 146.171 -175.945 955.959 111.973 209.726 150.761 -967.724 PRESSAVG: 2294200 545.742 -66.3397 -30.3461 -66.3397 614.681 50.7284 -29.2799 67.6162 -1210.95 GPRESSAVG: 2294200 560.274 -59.3151 -31.1304 -69.6777 612.497 43.8125 -30.2258 68.4152 -1209.88 ENERGY: 2294200 6330.5443 12228.5983 4961.6024 236.8947 -113571.2301 1238.6008 1.6598 0.0000 35376.5142 -53196.8155 309.9470 -88573.3297 -53009.0503 308.6184 -12094.8935 202.8610 453323.4383 -16.8431 -12.3683 SMD 2294300 -17.078 -7.11093 -17.3139 0 0 -87.2248 PRESSURE: 2294300 -11673.9 356.136 -412.396 356.136 -11506.1 24.757 -395.609 36.3523 -12866.3 GPRESSURE: 2294300 661.008 -31.1605 -323.746 158.942 672.204 -65.7267 -123.602 -140.484 -848.171 PRESSAVG: 2294300 565.702 26.0271 68.3822 26.0271 742.215 39.6297 82.0565 53.5481 -1267.49 GPRESSAVG: 2294300 565.799 25.8559 64.3709 27.9358 741.686 40.7933 87.2303 49.4325 -1260.14 ENERGY: 2294300 6314.4047 12188.5031 4957.0220 235.8848 -113152.7477 980.4924 2.0788 0.0000 35147.7963 -53326.5657 307.9431 -88474.3620 -53142.1898 308.6700 -12015.4414 161.6803 454150.8169 13.4773 15.7807 SMD 2294400 -17.3461 -7.37486 -17.4534 0 0 -39.1151 PRESSURE: 2294400 -11923 76.6081 -321.792 76.6081 -11907.7 131.183 -306.591 150.082 -13347.3 GPRESSURE: 2294400 298.713 83.598 -234.283 92.305 270.519 -47.9409 -324.25 134.155 -1549.92 PRESSAVG: 2294400 590.39 16.6954 40.0092 16.6954 550.562 22.1245 54.7618 38.1244 -1171.21 GPRESSAVG: 2294400 588.7 27.6027 42.3846 18.2206 554.24 19.1171 49.1545 44.7398 -1181.08 ENERGY: 2294400 6367.7107 12324.3753 5018.8407 220.7517 -113201.2212 1039.3546 3.4554 0.0000 34845.8277 -53380.9050 305.2975 -88226.7327 -53198.4080 308.1712 -12392.6818 -326.8963 454418.5166 -10.0869 -12.7152 SMD 2294500 -17.3847 -6.99437 -17.2825 0 0 -98.8241 PRESSURE: 2294500 -12152.5 -95.8097 -221.463 -95.8097 -11947.3 -265.919 -205.387 -254.504 -13474 GPRESSURE: 2294500 459.832 -125.817 -288.684 -68.67 345 -164.446 -25.7272 -299.815 -1489.88 PRESSAVG: 2294500 468.984 39.8632 15.1134 39.8632 660.09 -107.563 29.8008 -93.4127 -1198.61 GPRESSAVG: 2294500 467.428 36.0612 10.1472 33.9426 662.051 -102.751 20.7104 -89.0296 -1201.08 ENERGY: 2294500 6359.0263 12230.8155 4961.0149 243.0485 -113466.6358 1177.9166 2.7635 0.0000 35087.9994 -53404.0512 307.4192 -88492.0506 -53219.9441 308.5198 -12524.5771 -228.3483 454825.5232 -23.1771 -23.8678 SMD 2294600 -17.3849 -6.66042 -17.5371 0 0 -10.7223 PRESSURE: 2294600 -11759.9 -134.732 -52.4336 -134.732 -11484.2 -268.809 -38.0069 -249.179 -12876.2 GPRESSURE: 2294600 612.015 1.91967 -200.879 -260.308 840.431 -139.482 2.90393 -189.524 -855.226 PRESSAVG: 2294600 547.534 3.81714 99.8179 3.81714 624.657 -21.9026 115.461 -8.67156 -1185.78 GPRESSAVG: 2294600 548.898 -6.9367 94.101 9.3482 617.754 -10.9312 135.512 -19.5522 -1174.89 ENERGY: 2294600 6288.1143 12245.1561 5042.0508 251.6014 -113563.7722 1220.2972 2.1745 0.0000 35117.5624 -53396.8155 307.6782 -88514.3779 -53205.3971 307.9685 -12040.0773 199.0733 454198.6949 -4.5308 -2.7461 SMD 2294700 -17.4038 -6.5828 -17.4065 0 0 -56.4489 PRESSURE: 2294700 -12160.2 -191.957 196.893 -191.957 -12185.1 -64.5594 213.064 -41.3105 -13522.3 GPRESSURE: 2294700 381.642 -254.31 232.907 23.694 312.087 15.3862 157.269 -12.6598 -1376.26 PRESSAVG: 2294700 466 -24.5326 144.695 -24.5326 691.687 -44.5122 160.907 -17.3951 -1181.21 GPRESSAVG: 2294700 468.792 -35.988 152.705 -20.5921 680.504 -41.2817 152.613 -6.25295 -1185.69 ENERGY: 2294700 6510.2301 12168.6746 5048.3569 250.5091 -113742.6283 1466.0286 2.6530 0.0000 34912.7702 -53383.4057 305.8840 -88296.1759 -53211.1051 307.7942 -12622.5379 -227.5091 453322.4293 -7.8408 -12.1325 SMD 2294800 -17.4766 -6.56938 -17.6919 0 -0 42.3406 PRESSURE: 2294800 -11746.2 -179.425 168.827 -179.425 -11149.2 85.8164 176.096 105.72 -12933.8 GPRESSURE: 2294800 659.624 12.3514 285.992 -52.3222 966.958 88.4963 43.0983 101.914 -635.14 PRESSAVG: 2294800 585.384 -49.0827 82.5736 -49.0827 579.011 -2.26923 94.1788 18.7578 -1170.08 GPRESSAVG: 2294800 582.015 -29.6285 82.1418 -54.7318 589.328 -6.21272 94.1951 13.2359 -1173.09 ENERGY: 2294800 6341.7154 12150.7041 5062.1458 280.2623 -113680.0108 1339.0641 1.7493 0.0000 35165.8245 -53338.5454 308.1011 -88504.3698 -53150.0219 308.0826 -11943.0644 330.4805 454121.8403 -1.8947 -0.5809 SMD 2294900 -17.7892 -6.62889 -18.0313 0 -0 159.891 PRESSURE: 2294900 -12344 -306.835 -17.8629 -306.835 -11805.1 268.065 -13.9722 292.61 -14019.2 GPRESSURE: 2294900 129.022 -266.718 -108.302 -178.762 191.46 126.096 128.197 71.6985 -1989.03 PRESSAVG: 2294900 541.698 32.8987 42.1147 32.8987 725.777 -31.2569 46.2831 -8.84747 -1120.86 GPRESSAVG: 2294900 533.806 39.0712 33.9136 24.2342 724.121 -41.3886 41.032 -13.6987 -1116.36 ENERGY: 2294900 6378.1328 12179.1465 5039.0467 247.9574 -113499.7827 1239.7916 1.9553 0.0000 35039.7682 -53373.9841 306.9967 -88413.7524 -53188.6941 308.2623 -12722.7748 -556.1828 455786.9416 48.8718 47.1899 SMD 2295000 -17.9978 -6.32244 -17.7075 0 -0 47.0871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2295000 -12036.8 3.10719 -197.513 3.10719 -11062.3 -215.983 -186.709 -191.086 -12845.5 GPRESSURE: 2295000 569.973 131.143 -228.666 92.7079 1159.52 -23.5784 -258.745 -116.612 -687.65 PRESSAVG: 2295000 515.557 67.7646 99.0426 67.7646 656.04 81.7872 107.516 103.957 -1214.44 GPRESSAVG: 2295000 518.901 57.3357 105.497 71.5017 665.695 79.0989 107.552 105.345 -1222.16 TIMING: 2295000 CPU: 23758.9, 0.0229303/step Wall: 23758.9, 0.0229303/step, 31.6183 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2295000 6437.0304 12111.7096 4990.2398 235.2133 -113875.9468 1503.5504 3.0969 0.0000 35236.4209 -53358.6855 308.7196 -88595.1064 -53174.9713 308.7937 -11981.5195 347.2819 455049.0128 -14.2812 -12.5204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2295000 WRITING COORDINATES TO DCD FILE AT STEP 2295000 WRITING COORDINATES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART VELOCITIES SMD 2295100 -17.9127 -6.42681 -17.6891 0 -0 40.348 PRESSURE: 2295100 -11271.1 -240.02 70.0593 -240.02 -11218.6 340.448 84.449 351.992 -12441.9 GPRESSURE: 2295100 593.424 -89.3954 -96.4231 -85.3181 918.638 110.45 -84.9552 264.423 -334.336 PRESSAVG: 2295100 549.702 7.65333 57.3758 7.65333 603.881 34.6 67.4755 55.844 -1146.29 GPRESSAVG: 2295100 549.707 5.89757 54.276 12.913 604.733 35.9054 65.2937 54.4548 -1133.85 ENERGY: 2295100 6336.5116 12248.1984 5033.1406 245.6354 -113474.6784 1181.6800 2.4246 0.0000 35128.2982 -53298.7897 307.7723 -88427.0879 -53115.3910 308.3186 -11643.8529 392.5750 454911.0761 2.4310 6.8642 SMD 2295200 -18.2387 -6.93548 -17.4321 0 0 -49.2847 PRESSURE: 2295200 -11475 -244.296 -236.625 -244.296 -11387 32.9765 -222.691 49.9102 -13364.6 GPRESSURE: 2295200 467.124 -9.73624 -170.658 -43.5749 633.199 62.2914 -159.269 -104.054 -1198.79 PRESSAVG: 2295200 568.494 -43.0472 -6.6653 -43.0472 593.487 64.282 7.14689 79.2653 -1146.97 GPRESSAVG: 2295200 572.94 -42.5369 1.89797 -47.0169 586.537 60.0343 13.4226 80.4803 -1148.85 ENERGY: 2295200 6400.0049 12084.7929 4972.8565 237.7250 -113622.4257 1219.8088 2.4786 0.0000 35343.2406 -53361.5184 309.6555 -88704.7590 -53177.3044 308.2310 -12075.5540 -32.8229 454684.6773 5.0043 3.5407 LDB: ============= START OF LOAD BALANCING ============== 23771.1 LDB: ============== END OF LOAD BALANCING =============== 23771.1 SMD 2295300 -18.5133 -7.25418 -17.3389 0 0 -82.0113 PRESSURE: 2295300 -12050.5 -17.0031 582.712 -17.0031 -11771 145.194 592.198 167.76 -14376.7 GPRESSURE: 2295300 286.962 16.5743 451.852 -42.5279 556.632 60.8217 321.165 79.0186 -2119.52 PRESSAVG: 2295300 599.907 -7.22015 54.7731 -7.22015 731.284 -15.4439 64.6484 3.73432 -1279.89 GPRESSAVG: 2295300 599.468 -6.76948 56.6631 -6.40302 730.282 -19.7127 56.7617 -0.810225 -1280.17 ENERGY: 2295300 6305.6929 12170.3577 5023.1781 242.2037 -113271.1287 1043.1888 2.7587 0.0000 35014.9043 -53468.8446 306.7788 -88483.7488 -53284.9803 308.1389 -12732.7326 -425.3077 456154.2340 17.0993 16.5282 LDB: ============= START OF LOAD BALANCING ============== 23773.4 LDB: TIME 23773.4 LOAD: AVG 1.50509 MAX 1.55054 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22273 LDB: TIME 23773.4 LOAD: AVG 1.50509 MAX 1.55054 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22273 LDB: ============== END OF LOAD BALANCING =============== 23773.4 SMD 2295400 -18.6846 -7.18343 -17.3755 0 0 -69.6543 PRESSURE: 2295400 -11520.3 305.329 -86.3186 305.329 -11680.9 96.62 -75.3299 110.266 -13843.6 GPRESSURE: 2295400 676.587 156.302 -108.877 185.543 559.453 97.8591 -23.552 26.013 -1533.06 PRESSAVG: 2295400 586.506 19.8595 120.923 19.8595 623.132 7.31919 131.747 27.3826 -1192.79 GPRESSAVG: 2295400 583.335 16.0707 114.207 22.7118 628.812 9.4023 139.978 33.147 -1195.05 ENERGY: 2295400 6339.7971 12185.1238 5059.9108 241.1037 -113491.4493 1053.5910 2.9707 0.0000 35184.7708 -53424.1813 308.2671 -88608.9521 -53234.5257 307.8875 -12348.2846 -99.0065 455111.1781 5.6148 5.6976 SMD 2295500 -18.3727 -6.67161 -17.9799 0 -0 139.956 PRESSURE: 2295500 -12126.7 -254.366 303.374 -254.366 -11328.9 -109.488 310.166 -93.7814 -13383.6 GPRESSURE: 2295500 392.736 -63.6215 223.808 -94.1094 556.194 -235.41 129.87 -221.844 -1197.05 PRESSAVG: 2295500 534.663 3.42397 92.7665 3.42397 587.915 53.8557 102.146 66.6954 -1220 GPRESSAVG: 2295500 534.022 8.90786 83.7199 0.250558 583.166 51.098 108.255 71.9709 -1218.24 ENERGY: 2295500 6352.3060 12241.3050 4983.0497 248.6989 -113211.8320 868.0473 3.7505 0.0000 35063.3544 -53451.3202 307.2033 -88514.6746 -53272.4120 308.0627 -12279.7244 -82.7050 454997.3316 -32.4751 -33.6841 SMD 2295600 -17.6517 -6.43543 -17.4968 0 0 -28.2223 PRESSURE: 2295600 -11749.6 -68.6177 117.008 -68.6177 -11754.7 -187.767 130.358 -179.796 -13252.5 GPRESSURE: 2295600 662.726 45.9121 89.417 149.572 691.848 -27.4712 14.4523 -232.344 -897.847 PRESSAVG: 2295600 623.766 18.2814 47.952 18.2814 538.352 5.87911 56.2935 18.9868 -1155.44 GPRESSAVG: 2295600 625.318 18.2147 55.8259 13.6792 541.241 11.4804 52.9649 12.9938 -1151.96 ENERGY: 2295600 6373.8115 12100.6729 5049.8954 255.9471 -113507.1253 1051.9693 2.8762 0.0000 35149.4178 -53522.5351 307.9573 -88671.9529 -53344.8901 308.5397 -12252.2765 152.2425 454525.0270 2.2253 4.8676 SMD 2295700 -17.2567 -6.49299 -17.0989 0 0 -166.787 PRESSURE: 2295700 -11483.4 125.625 -84.1233 125.625 -11822.8 21.8095 -68.5656 27.7532 -13334.8 GPRESSURE: 2295700 655.832 -82.8978 168.711 95.1705 491.715 -20.7423 117.023 96.1935 -1052.33 PRESSAVG: 2295700 648.008 107.918 169.812 107.918 559.943 -11.3001 184.044 -8.89327 -1160.09 GPRESSAVG: 2295700 646.981 97.95 162.801 118.43 560.82 -8.9017 184.9 -5.61049 -1168 ENERGY: 2295700 6409.9124 12255.0607 5060.1072 248.5288 -113631.7536 1100.3063 2.0096 0.0000 35054.0030 -53501.8256 307.1214 -88555.8287 -53321.5775 307.8274 -12213.6612 31.7394 454399.5107 15.9529 13.2678 SMD 2295800 -17.3936 -6.77757 -17.2517 0 0 -114.042 PRESSURE: 2295800 -11899.5 -149.22 -8.30234 -149.22 -12184.1 -16.2056 2.82508 1.12576 -13484.4 GPRESSURE: 2295800 326.905 -227.919 38.4584 -113.288 107.241 -80.4443 -120.834 -106.141 -1442.96 PRESSAVG: 2295800 495.005 -47.8187 139.723 -47.8187 607.207 -11.0451 153.372 1.84004 -1122.32 GPRESSAVG: 2295800 499.087 -47.5845 153.538 -51.7845 597.009 -20.1132 146.438 5.36176 -1119.79 ENERGY: 2295800 6384.6409 12181.9259 5049.2025 223.4266 -113726.3398 1121.4728 1.9625 0.0000 35180.6288 -53583.0797 308.2308 -88763.7085 -53399.4675 308.2607 -12522.6642 -336.2704 454219.0155 -6.7011 -7.8966 SMD 2295900 -17.8087 -6.73893 -17.2616 0 0 -110.951 PRESSURE: 2295900 -11976.3 -53.601 153.868 -53.601 -11945.9 -349.328 166.814 -327.129 -13364.2 GPRESSURE: 2295900 409.38 -80.8466 171.9 -29.7841 391.125 -386.457 54.0787 -136.08 -971.545 PRESSAVG: 2295900 600.629 -89.1022 19.3636 -89.1022 440.487 -80.9064 30.0738 -62.0361 -1046.4 GPRESSAVG: 2295900 600.62 -70.5557 12.5973 -86.9943 453.56 -69.3278 33.7141 -62.4768 -1046.59 ENERGY: 2295900 6387.6144 12127.6470 5003.8525 240.9761 -113640.1015 1151.7160 2.3257 0.0000 35129.4154 -53596.5544 307.7821 -88725.9698 -53407.0992 307.8222 -12428.7642 -57.0136 455021.4064 -1.7629 2.5311 SMD 2296000 -18.2736 -6.5103 -17.8635 0 -0 97.786 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2296000 -11893.5 -206.595 -115.797 -206.595 -11446 -232.62 -112.121 -222.46 -14096.7 GPRESSURE: 2296000 599.16 -154.127 6.87456 -176.25 698.843 -76.4787 -23.57 -166.3 -1647.86 PRESSAVG: 2296000 357.601 -58.2513 86.0378 -58.2513 625.061 -146.144 95.8131 -128.379 -1106.22 GPRESSAVG: 2296000 359.747 -65.3035 83.3633 -59.6476 613.373 -147.307 97.1701 -130.036 -1101.4 TIMING: 2296000 CPU: 23781.9, 0.0230254/step Wall: 23781.9, 0.0230254/step, 31.7431 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2296000 6404.1102 12266.7249 5059.5643 234.5270 -113769.0423 1222.4276 1.1478 0.0000 34994.4639 -53586.0765 306.5997 -88580.5404 -53399.9668 308.3116 -12478.7430 -116.6197 453519.5065 -41.1845 -42.7606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2296000 WRITING COORDINATES TO DCD FILE AT STEP 2296000 WRITING COORDINATES TO RESTART FILE AT STEP 2296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2296000 FINISHED WRITING RESTART VELOCITIES SMD 2296100 -18.5009 -6.67345 -17.9074 0 -0 112.695 PRESSURE: 2296100 -12214.4 -211.771 -462.653 -211.771 -11499.6 -41.2945 -464.045 -43.8119 -13492.3 GPRESSURE: 2296100 505.479 -250.792 -385.109 -215.86 729.216 -8.44179 -338.621 -71.0562 -1140.35 PRESSAVG: 2296100 588.456 -33.7994 27.582 -33.7994 601.301 -85.5523 28.1431 -78.0051 -1124.45 GPRESSAVG: 2296100 585.39 -40.8248 30.802 -32.3705 606.438 -79.9485 24.4592 -86.079 -1134.01 ENERGY: 2296100 6368.4382 12203.8276 5095.1936 222.0279 -113555.4482 1214.7795 0.3094 0.0000 34966.6188 -53484.2532 306.3558 -88450.8720 -53301.2884 307.6673 -12402.0939 31.4469 453321.4878 21.7704 19.2724 SMD 2296200 -18.1134 -6.20392 -17.8164 0 -0 80.7281 PRESSURE: 2296200 -11889.7 59.0234 -273.557 59.0234 -11726 -401.886 -276.375 -405.715 -13588.1 GPRESSURE: 2296200 525.518 56.5834 -237.419 136.715 401.329 -468.332 -115.285 -323.481 -1281.78 PRESSAVG: 2296200 511.476 -57.5331 4.02086 -57.5331 549.366 -76.5306 2.90481 -84.4386 -1021.54 GPRESSAVG: 2296200 507.272 -45.1901 7.94614 -62.2551 552.548 -83.9121 3.60141 -72.047 -1019.14 ENERGY: 2296200 6396.2716 12221.3751 5050.8438 232.6192 -113729.9026 1223.8220 0.3365 0.0000 35059.0188 -53545.6156 307.1653 -88604.6344 -53357.8453 307.4013 -12401.2703 -118.3108 453959.7511 13.1015 13.5589 SMD 2296300 -17.7649 -6.00063 -17.3714 0 0 -74.2127 PRESSURE: 2296300 -11320.1 -129.127 53.0671 -129.127 -11042 359.776 57.5663 357.054 -12595.8 GPRESSURE: 2296300 840.51 10.0537 -59.875 -32.995 933.533 309.015 -20.3846 217.149 -537.292 PRESSAVG: 2296300 582.307 -93.1434 26.3375 -93.1434 506.742 5.52686 26.4484 2.72726 -1087.6 GPRESSAVG: 2296300 577.012 -88.556 24.856 -99.7329 512.46 -1.98307 23.9991 -0.489369 -1093.18 ENERGY: 2296300 6257.5805 12337.3205 5070.3516 239.7500 -113579.9240 1180.5782 0.9657 0.0000 34892.2754 -53601.1021 305.7044 -88493.3775 -53419.1039 307.3164 -11652.6638 412.2504 454479.1022 0.4820 -1.2359 SMD 2296400 -18.1773 -5.91056 -17.307 0 0 -96.9399 PRESSURE: 2296400 -11930.6 -431.303 164.769 -431.303 -12161.6 169.28 174.434 167.919 -13223.5 GPRESSURE: 2296400 398.162 -348.124 157.842 -164.945 153.249 173.593 175.7 31.4078 -1315.71 PRESSAVG: 2296400 575.801 -41.1194 -34.2852 -41.1194 478.973 22.26 -29.0069 21.8152 -1071.43 GPRESSAVG: 2296400 583.996 -65.3285 -33.435 -25.9712 474.826 41.4599 -24.7924 11.8945 -1069.46 ENERGY: 2296400 6344.7109 12185.8967 4987.1878 243.6365 -113555.8127 1129.6054 1.1986 0.0000 35205.5542 -53458.0227 308.4492 -88663.5768 -53267.8692 307.9472 -12438.5858 -254.7654 453478.9734 -5.5530 -3.5463 SMD 2296500 -18.2175 -5.96336 -18.139 0 -0 191.749 PRESSURE: 2296500 -12159.8 -238.143 53.8686 -238.143 -11866.7 82.4364 57.3451 71.8529 -12865.6 GPRESSURE: 2296500 530.575 76.3337 64.5621 -33.8909 390.824 68.9187 56.5794 -30.6076 -741.65 PRESSAVG: 2296500 513.595 -80.8486 52.1188 -80.8486 542.057 -53.1161 61.4281 -62.6698 -1106.99 GPRESSAVG: 2296500 513.459 -76.7343 58.6249 -73.0578 547.29 -58.6902 67.2104 -62.4092 -1095.65 ENERGY: 2296500 6382.3880 12155.4790 4988.9443 258.0436 -113635.2998 1181.6016 1.2848 0.0000 35133.9969 -53533.5615 307.8222 -88667.5584 -53342.8047 308.0843 -12297.3627 59.9161 453164.8120 -17.1110 -11.6345 SMD 2296600 -18.2711 -5.99376 -18.3666 0 -0 270.498 PRESSURE: 2296600 -12268.4 142.612 218.2 142.612 -12441.4 -60.0231 221.511 -65.6606 -13661.2 GPRESSURE: 2296600 73.9529 183.451 176.694 165.966 -196.023 111.771 48.0332 -44.4354 -1721.54 PRESSAVG: 2296600 641.999 -44.506 34.3832 -44.506 699.589 6.11519 40.7851 -1.56025 -1178.04 GPRESSAVG: 2296600 646.014 -38.2357 27.3805 -51.865 687.747 13.7419 30.255 9.18455 -1185.69 ENERGY: 2296600 6322.9205 12091.7815 5030.8002 259.8686 -113318.9682 838.3195 0.3969 0.0000 35199.7826 -53575.0984 308.3986 -88774.8810 -53381.0305 307.4113 -12790.3410 -614.5365 454981.8035 54.5150 49.3575 SMD 2296700 -17.6901 -6.1283 -17.7353 0 -0 50.8303 PRESSURE: 2296700 -11718.8 3.85482 -185.395 3.85482 -11492.8 12.0763 -177.369 6.98912 -12652.8 GPRESSURE: 2296700 905.845 113.36 -77.4606 41.8756 683.158 100.604 -124.108 109.705 -535.946 PRESSAVG: 2296700 476.12 -21.1565 127.966 -21.1565 614.652 53.4622 130.345 52.1454 -1120.97 GPRESSAVG: 2296700 475.087 -19.3088 118.406 -34.4568 621.358 42.903 144.365 49.4671 -1125.06 ENERGY: 2296700 6342.5155 12260.5696 4998.8800 257.4122 -113628.4234 1290.5825 0.7121 0.0000 34927.7164 -53550.0351 306.0149 -88477.7515 -53371.1104 307.8252 -11954.8199 351.0189 453114.6547 -10.0666 -9.5386 SMD 2296800 -17.6585 -6.43878 -17.4359 0 0 -53.5448 PRESSURE: 2296800 -11760.1 -47.6929 93.1247 -47.6929 -11759.6 -229.4 96.6398 -226.617 -13405 GPRESSURE: 2296800 600.322 -108.813 73.4983 -29.0168 719.775 -199.032 124.411 -128.289 -799.544 PRESSAVG: 2296800 546.625 -28.4209 158.266 -28.4209 543.198 -29.8009 164.169 -33.0533 -1109.45 GPRESSAVG: 2296800 549.527 -33.8294 155.201 -23.9883 542.821 -32.4281 161.717 -37.8509 -1100.27 ENERGY: 2296800 6322.7970 12218.4717 5065.0236 255.3141 -113418.6497 1140.5631 1.1272 0.0000 34924.9798 -53490.3730 305.9910 -88415.3528 -53299.1118 307.7265 -12308.2271 173.5174 454208.3503 -6.5414 -2.6389 SMD 2296900 -18.299 -6.89362 -17.603 0 -0 4.17086 PRESSURE: 2296900 -12332.9 73.6462 -228.405 73.6462 -11993.5 178.059 -224.777 172.66 -13760.8 GPRESSURE: 2296900 -100.808 50.4664 16.7873 6.41373 92.1594 153.605 -69.3015 109.133 -1660.29 PRESSAVG: 2296900 427.256 42.4783 100.83 42.4783 587.084 -16.8057 103.684 -16.6061 -1053.24 GPRESSAVG: 2296900 423.787 51.0232 110.628 38.0027 575.141 -18.2088 110.88 -9.48831 -1062 ENERGY: 2296900 6326.6316 12094.0696 5080.4407 255.2466 -113494.7369 972.8745 1.5849 0.0000 35215.6694 -53548.2196 308.5378 -88763.8890 -53356.2955 307.4121 -12695.7273 -556.3124 455070.7196 -12.9650 -21.0245 SMD 2297000 -18.2678 -6.6848 -17.4809 0 0 -38.5976 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2297000 -11628.3 99.3769 -139.138 99.3769 -12042.8 -184.601 -127.858 -182.16 -13532.3 GPRESSURE: 2297000 661.958 -50.9377 109.255 159.426 109.814 45.5186 75.2824 -133.086 -1326.24 PRESSAVG: 2297000 493.248 -1.75819 -36.1536 -1.75819 607.394 55.2818 -29.6838 54.6182 -1074.28 GPRESSAVG: 2297000 489.846 -1.3472 -31.0552 4.24684 612.968 54.8619 -41.798 47.9474 -1071.68 TIMING: 2297000 CPU: 23804.8, 0.0229237/step Wall: 23804.8, 0.0229237/step, 31.5966 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2297000 6404.5923 12286.3728 5062.7102 248.5536 -113750.3834 1149.0788 0.9341 0.0000 35055.5905 -53542.5512 307.1353 -88598.1417 -53358.6431 308.0556 -12401.1323 -184.8223 454432.0445 8.7883 10.3784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2297000 WRITING COORDINATES TO DCD FILE AT STEP 2297000 WRITING COORDINATES TO RESTART FILE AT STEP 2297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2297000 FINISHED WRITING RESTART VELOCITIES SMD 2297100 -17.8757 -5.92229 -17.3942 0 0 -69.0481 PRESSURE: 2297100 -11804.1 150.946 19.2402 150.946 -10901.2 -134.61 33.6974 -130.44 -13750.4 GPRESSURE: 2297100 702.261 131.091 114.717 -87.2024 1210.73 -92.0484 159.881 -70.5713 -1335.59 PRESSAVG: 2297100 536.096 -33.0348 84.7527 -33.0348 688.608 17.8555 99.273 22.3953 -1234.69 GPRESSAVG: 2297100 544.369 -37.3632 85.5469 -22.9632 691.723 20.2452 89.7129 23.0858 -1223.56 ENERGY: 2297100 6370.1971 12195.4931 5057.2595 250.0349 -113800.4672 1269.0481 1.1007 0.0000 35129.1447 -53528.1891 307.7797 -88657.3338 -53348.0566 307.7217 -12151.8877 192.4676 453501.4780 -3.3285 4.1763 SMD 2297200 -18.2113 -5.88435 -17.9611 0 -0 127.514 PRESSURE: 2297200 -11552.8 126.471 -235.32 126.471 -11239.2 -83.9506 -220.615 -86.2282 -13398.5 GPRESSURE: 2297200 979.503 147.721 -290.922 -60.1247 1047.01 -78.8639 -173.047 119.74 -936.954 PRESSAVG: 2297200 475.434 23.1222 4.67584 23.1222 702.975 -0.887381 22.3715 0.373082 -1330.26 GPRESSAVG: 2297200 471.64 25.4584 -2.47498 14.6923 704.462 -2.15615 25.1175 -0.724241 -1338.19 ENERGY: 2297200 6345.1653 12206.9934 5081.8576 260.1016 -113793.0199 1264.1075 0.5923 0.0000 35054.8600 -53579.3421 307.1289 -88634.2021 -53395.4044 307.9135 -12063.4981 363.1865 453889.1141 -50.6176 -54.0295 SMD 2297300 -18.1141 -6.29798 -17.9835 0 -0 134.962 PRESSURE: 2297300 -11995.2 96.7863 286.345 96.7863 -11738.8 -18.072 285.764 -11.7105 -13516.9 GPRESSURE: 2297300 462.121 98.8378 191.353 -81.3048 454.759 18.276 79.4854 -44.3399 -1219.36 PRESSAVG: 2297300 439.943 27.636 18.6463 27.636 705.542 74.9725 21.8975 82.972 -1073.99 GPRESSAVG: 2297300 435.998 19.5353 22.8557 27.449 700.424 78.1321 28.852 88.2542 -1076.91 ENERGY: 2297300 6409.2957 12214.3813 5013.2050 243.8103 -113456.9054 1227.2878 1.1672 0.0000 34853.2227 -53494.5355 305.3623 -88347.7581 -53309.0497 307.4551 -12416.9739 -100.8274 454323.5780 23.8305 19.8378 SMD 2297400 -18.3258 -6.57371 -17.6657 0 -0 24.2082 PRESSURE: 2297400 -11719.7 23.8291 58.0516 23.8291 -11245 -154.004 60.097 -147.26 -12607.5 GPRESSURE: 2297400 553.004 88.6428 -47.3249 50.5806 833.059 -379.892 17.0605 -253.565 -593.465 PRESSAVG: 2297400 524.869 -5.41125 81.792 -5.41125 606.838 -90.8785 84.4574 -81.2586 -1067.31 GPRESSAVG: 2297400 518.399 -1.21852 80.1278 -3.13314 608.798 -95.2947 82.1516 -91.3993 -1069.28 ENERGY: 2297400 6372.3797 12226.1762 5024.9307 261.4560 -113665.1128 1264.4485 0.4845 0.0000 35118.7893 -53396.4480 307.6890 -88515.2373 -53216.2400 308.0861 -11857.4065 264.1997 453564.3575 21.4671 19.3060 SMD 2297500 -18.2569 -6.39101 -17.5522 0 0 -15.5554 PRESSURE: 2297500 -11752.2 174.967 -208.671 174.967 -11278.1 -27.0905 -206.544 -20.745 -13351.9 GPRESSURE: 2297500 422.043 192.47 -91.3726 61.8043 771.553 28.488 -151.866 -56.6129 -1239.59 PRESSAVG: 2297500 448.34 -9.82884 50.3215 -9.82884 618.21 -69.124 54.4448 -61.0309 -1097.61 GPRESSAVG: 2297500 449.072 -3.11955 57.5527 -11.1811 617.646 -68.6779 60.5388 -47.6127 -1094.14 ENERGY: 2297500 6433.7764 12366.9452 5012.7000 262.2996 -113779.2757 1179.7437 0.3520 0.0000 35085.4841 -53437.9746 307.3972 -88523.4588 -53253.8509 308.7305 -12127.3975 -15.3321 454543.0256 -10.3541 -9.1391 SMD 2297600 -18.0104 -6.29314 -17.6647 0 -0 23.1771 PRESSURE: 2297600 -11276.3 30.0504 271.086 30.0504 -11533.7 166.35 279.547 174.638 -13044.9 GPRESSURE: 2297600 741.811 21.8507 151.629 13.5337 692.618 150.975 358.571 31.8751 -891.218 PRESSAVG: 2297600 478.128 -52.7574 123.244 -52.7574 676.997 16.5757 129.261 24.9197 -1102.32 GPRESSAVG: 2297600 485.312 -58.9811 112.958 -58.0037 679.976 25.71 125.873 8.12955 -1101.93 ENERGY: 2297600 6347.9876 12207.2506 5042.6901 265.2200 -114037.4093 1421.5985 0.7614 0.0000 35289.3317 -53462.5695 309.1832 -88751.9012 -53280.9678 308.9735 -11951.6247 181.0702 453228.2826 17.6016 21.1202 SMD 2297700 -17.8753 -6.35217 -17.9066 0 -0 106.873 PRESSURE: 2297700 -11591.4 22.1876 332.85 22.1876 -11630.2 -41.0247 345.638 -33.641 -13089.1 GPRESSURE: 2297700 747.321 -162.238 249.06 30.5886 468.501 -21.5664 359.413 -58.5139 -1087.51 PRESSAVG: 2297700 612.762 39.4299 148.349 39.4299 617.035 -29.9409 160.149 -27.0646 -1222.8 GPRESSAVG: 2297700 618.896 41.9369 139.432 45.5431 619.149 -31.5591 161.541 -20.9874 -1222.3 ENERGY: 2297700 6358.1247 12338.1712 5013.9322 262.8338 -113970.0607 1338.7231 0.9963 0.0000 35172.9385 -53484.3408 308.1634 -88657.2794 -53295.3040 308.3738 -12103.5442 42.7691 454394.4440 2.3332 5.2471 SMD 2297800 -17.9619 -5.95287 -17.7814 0 -0 63.0209 PRESSURE: 2297800 -11785.9 359.675 40.0276 359.675 -11293.7 19.2508 51.5424 14.2236 -13474.5 GPRESSURE: 2297800 580.635 341.423 85.1725 113.624 832.357 144.059 40.667 45.8878 -1130.29 PRESSAVG: 2297800 478.176 44.6964 85.1123 44.6964 582.774 -4.48557 98.7878 -1.55991 -1111.59 GPRESSAVG: 2297800 483.913 46.387 91.603 44.276 583.883 -6.86117 92.902 5.26424 -1110.93 ENERGY: 2297800 6360.4634 12233.0877 4998.6371 250.8797 -113846.3288 1297.8267 1.2169 0.0000 35179.4152 -53524.8020 308.2202 -88704.2173 -53338.4857 308.1790 -12184.7072 94.2348 454407.8226 -16.8799 -14.3775 SMD 2297900 -17.7195 -5.32725 -17.7287 0 -0 44.3745 PRESSURE: 2297900 -12480.6 265.799 338.056 265.799 -11815.2 145.461 343.161 147.567 -14028.8 GPRESSURE: 2297900 160.591 273.726 250.703 313.988 645.255 172.791 212.579 194.608 -1518.88 PRESSAVG: 2297900 566.078 15.8938 159.923 15.8938 680.55 89.6656 165.809 89.5176 -1171.28 GPRESSAVG: 2297900 562.367 13.3845 153.001 16.3745 673.15 80.7669 179.136 83.1081 -1166.38 ENERGY: 2297900 6444.9698 12275.9521 5025.3956 252.9332 -113818.2896 1120.2836 0.4194 0.0000 35166.7698 -53531.5661 308.1094 -88698.3358 -53350.6797 308.2379 -12774.8890 -237.6772 455143.8113 25.1149 23.0448 SMD 2298000 -17.8781 -5.55412 -17.3886 0 0 -74.1275 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2298000 -12519.8 -62.4656 123.548 -62.4656 -11497.8 -203.559 125.272 -188.135 -13803.5 GPRESSURE: 2298000 210.435 -60.249 -76.5438 -21.042 855.813 65.3004 -111.856 121.185 -1292.18 PRESSAVG: 2298000 635.378 -3.27051 -22.5436 -3.27051 593.548 -68.0649 -15.3602 -62.7351 -1196.7 GPRESSAVG: 2298000 628.883 5.57498 -12.9506 -4.79462 596.992 -55.2854 -21.0862 -62.3417 -1207.29 TIMING: 2298000 CPU: 23827.7, 0.0228783/step Wall: 23827.7, 0.0228783/step, 31.5275 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2298000 6385.3175 12326.4888 4996.9183 243.2183 -113734.5360 1251.2794 1.3737 0.0000 34915.7885 -53614.1514 305.9104 -88529.9399 -53424.7803 307.9445 -12607.0241 -75.3095 455547.4812 10.7437 6.1945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2298000 WRITING COORDINATES TO DCD FILE AT STEP 2298000 WRITING COORDINATES TO RESTART FILE AT STEP 2298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2298000 FINISHED WRITING RESTART VELOCITIES SMD 2298100 -17.7605 -6.06553 -17.2591 0 0 -119.469 PRESSURE: 2298100 -12120.4 92.0915 -91.5594 92.0915 -11514.7 -145.098 -86.4039 -131.463 -12831.9 GPRESSURE: 2298100 496.622 -122.458 -138.257 184.648 783.627 45.1262 -106.068 -61.5036 -732.86 PRESSAVG: 2298100 512.822 -15.4049 63.9624 -15.4049 586.502 -31.7161 67.7666 -14.5407 -1032 GPRESSAVG: 2298100 506.798 -32.6209 64.9757 -4.01795 588.982 -37.3188 74.0906 -12.3371 -1032.01 ENERGY: 2298100 6353.0178 12224.7840 5067.7265 271.0895 -113838.7210 1271.3220 1.0987 0.0000 35074.6913 -53574.9912 307.3026 -88649.6825 -53385.2464 306.7591 -12155.6626 182.4631 454610.5037 22.4425 21.2550 SMD 2298200 -17.6047 -6.27673 -17.5334 0 0 -24.5234 PRESSURE: 2298200 -11659.3 -66.7951 20.0518 -66.7951 -12208.1 257.814 32.7303 269.619 -13834.2 GPRESSURE: 2298200 589.129 135.632 8.52092 16.7298 224.16 6.62883 -10.1925 304.561 -1694.49 PRESSAVG: 2298200 633.942 1.89281 -9.95585 1.89281 556.46 -36.8233 1.32914 -23.6638 -1193.1 GPRESSAVG: 2298200 633.653 3.52196 -4.50994 -4.69248 555.406 -44.6972 -4.15116 -24.6514 -1194.28 ENERGY: 2298200 6457.5913 12240.9830 4986.4225 258.3432 -113777.3745 1040.9736 1.8897 0.0000 35104.9510 -53686.2203 307.5677 -88791.1713 -53496.8818 307.6304 -12567.1822 -293.7338 454867.6786 -0.8984 -1.7406 SMD 2298300 -17.749 -6.07077 -17.3444 0 0 -90.5461 PRESSURE: 2298300 -11372.8 -249.005 104.62 -249.005 -11472.5 244.36 106.787 245.52 -13301.6 GPRESSURE: 2298300 912.207 75.0896 -35.7286 -67.4661 1152.89 2.75664 162.268 173.932 -833.178 PRESSAVG: 2298300 559.665 7.09439 48.0306 7.09439 616.237 69.0544 49.8037 73.6585 -1221.34 GPRESSAVG: 2298300 569.317 11.5693 43.9529 1.09996 613.743 70.6457 48.35 72.4971 -1221.58 ENERGY: 2298300 6360.7041 12231.3975 5003.3475 235.3019 -113753.4062 1351.4917 0.7821 0.0000 34870.1256 -53700.2558 305.5104 -88570.3814 -53515.7682 307.3037 -12048.9439 410.6381 453543.4973 -15.1460 -12.8382 SMD 2298400 -18.1311 -6.08363 -17.0288 0 0 -200.529 PRESSURE: 2298400 -11689.3 -321.452 -358.364 -321.452 -11824.8 -36.6418 -346.581 -36.6073 -13804.3 GPRESSURE: 2298400 625.45 -34.6511 -115.19 -66.5204 632.348 -154.559 -266.404 39.7865 -1518.53 PRESSAVG: 2298400 564.958 47.0801 24.1074 47.0801 567.529 -32.1426 30.3096 -32.6313 -1121.27 GPRESSAVG: 2298400 559.124 52.8946 29.4693 57.1949 567.45 -29.3899 27.6509 -28.6393 -1114.61 ENERGY: 2298400 6308.4340 12303.8811 5039.1609 254.7131 -113784.0735 1267.5663 0.4819 0.0000 34974.9802 -53634.8560 306.4290 -88609.8362 -53448.3028 307.0925 -12439.4652 -86.9123 454665.8133 3.7386 3.9895 SMD 2298500 -18.1285 -5.96392 -17.3646 0 0 -84.2253 PRESSURE: 2298500 -11391.4 -31.441 411.143 -31.441 -11386.6 254.292 423.575 261.037 -13557.5 GPRESSURE: 2298500 816.803 13.9335 387.285 155.047 906.193 208.635 323.085 263.347 -1360.14 PRESSAVG: 2298500 494.736 89.342 45.579 89.342 695.962 28.7782 79.2854 23.7289 -1232.41 GPRESSAVG: 2298500 499.867 79.5032 52.7141 86.4358 690.889 30.303 81.5819 20.2131 -1233.96 ENERGY: 2298500 6302.3575 12231.5691 4987.9178 231.9228 -113759.5326 1217.7805 1.0444 0.0000 35198.0330 -53588.9074 308.3833 -88786.9404 -53399.6758 307.7419 -12111.8192 120.9519 454431.6788 -13.9039 -14.4004 SMD 2298600 -17.7913 -6.36248 -17.0446 0 0 -195.736 PRESSURE: 2298600 -10665.8 401.03 228.411 401.03 -10905.4 5.69815 247.861 15.9324 -12568 GPRESSURE: 2298600 1456.39 414.285 127.299 382.638 1382.55 -168.402 239.899 11.1847 -423.792 PRESSAVG: 2298600 575.253 51.8397 146.118 51.8397 638.653 114.134 163.283 123.241 -1215.86 GPRESSAVG: 2298600 566.954 50.6216 138.94 44.4962 642.377 108.264 163.185 114.951 -1218.24 ENERGY: 2298600 6315.2009 12332.5396 5018.9609 253.1210 -113984.0808 1415.4553 2.2891 0.0000 35079.9999 -53566.5140 307.3491 -88646.5139 -53381.4220 307.6103 -11379.7393 805.0515 453469.2353 -0.6504 -2.9702 SMD 2298700 -17.9359 -6.74745 -17.3105 0 0 -103.684 PRESSURE: 2298700 -12270.8 -197.767 281.672 -197.767 -11844.7 276.346 301.223 284.988 -13611.2 GPRESSURE: 2298700 1.39246 -106.77 301.457 -98.978 132.199 168.391 196.557 76.6087 -1482.79 PRESSAVG: 2298700 620.77 71.1215 165.455 71.1215 589.856 102.709 186.786 114.289 -1158.7 GPRESSAVG: 2298700 623.785 81.3667 153.624 78.4997 579.374 108.146 189.295 117.546 -1146.94 ENERGY: 2298700 6436.2484 12231.6653 5014.6423 230.0759 -113619.2544 1032.8591 3.1235 0.0000 35116.5129 -53554.1270 307.6690 -88670.6399 -53367.3289 307.9995 -12575.5757 -449.7315 454464.8423 17.3096 18.7403 SMD 2298800 -18.0621 -6.40334 -17.7615 0 -0 52.6283 PRESSURE: 2298800 -11363.8 182.706 377.169 182.706 -11802.6 52.9724 388.205 68.874 -13078.9 GPRESSURE: 2298800 494.959 116.724 153.84 128.485 483.117 34.9821 137.274 103.381 -870.165 PRESSAVG: 2298800 465.321 105.56 247.214 105.56 478.906 106.804 262.335 118.799 -1000.82 GPRESSAVG: 2298800 461.927 102.893 246.449 95.7161 484.966 107.217 254.951 120.693 -1006.16 ENERGY: 2298800 6369.6122 12263.4965 5017.3302 251.1352 -113506.6050 981.8031 2.4758 0.0000 34991.1184 -53629.6336 306.5704 -88620.7521 -53444.1940 307.8334 -12081.7532 35.9707 453879.8916 -18.8644 -19.7563 SMD 2298900 -18.31 -5.90105 -17.702 0 -0 31.5978 PRESSURE: 2298900 -11790.9 -333.333 370.951 -333.333 -11753.1 -64.0372 395.104 -53.0109 -13205.5 GPRESSURE: 2298900 422.408 -200.132 84.3257 -192.397 167.282 63.6204 304.089 6.88017 -1282.08 PRESSAVG: 2298900 456.285 -30.7238 138.955 -30.7238 596.027 18.2013 159.224 29.9419 -1022.92 GPRESSAVG: 2298900 460.868 -31.3347 145.366 -17.7526 602.772 24.1364 163.175 29.5689 -1031.11 ENERGY: 2298900 6376.0346 12210.4594 5033.2337 253.1303 -113584.7691 1080.1068 2.3660 0.0000 35053.2128 -53576.2256 307.1144 -88629.4384 -53395.6257 307.7906 -12249.8674 -230.7983 454028.1138 9.7981 10.8421 SMD 2299000 -17.968 -5.98133 -17.2908 0 0 -111.567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2299000 -11352.1 -199.343 479.247 -199.343 -11856.1 -58.7084 494.82 -56.4097 -12944.1 GPRESSURE: 2299000 805.788 -65.3083 340.337 -46.6498 444.688 -5.60188 277.96 -94.9612 -777.019 PRESSAVG: 2299000 445.305 -14.9038 171.171 -14.9038 502.188 -14.5908 188.236 -8.27097 -1010.56 GPRESSAVG: 2299000 457.184 -12.7656 165.443 -15.3165 497.282 -20.1073 195.555 -0.607565 -1013.75 TIMING: 2299000 CPU: 23850.5, 0.0228182/step Wall: 23850.5, 0.0228182/step, 31.4384 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2299000 6406.7138 12181.8650 4970.7690 229.3954 -113602.4718 1100.9480 1.4352 0.0000 35122.2579 -53589.0875 307.7194 -88711.3454 -53405.6306 307.6715 -12050.7678 157.8190 453854.3635 -21.0214 -19.7606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2299000 WRITING COORDINATES TO DCD FILE AT STEP 2299000 WRITING COORDINATES TO RESTART FILE AT STEP 2299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2299000 FINISHED WRITING RESTART VELOCITIES SMD 2299100 -17.6761 -6.51192 -17.166 0 0 -155.273 PRESSURE: 2299100 -11713.7 -174.894 43.4096 -174.894 -12199.6 -49.5395 60.9289 -34.0299 -13230.7 GPRESSURE: 2299100 700.17 -0.778408 266.115 -4.21061 390.982 41.506 -30.5943 -43.6892 -942.877 PRESSAVG: 2299100 557.289 81.0837 195.966 81.0837 499.521 -26.4169 210.751 -15.6399 -993.915 GPRESSAVG: 2299100 552.48 84.1406 195.852 73.1539 500.998 -24.6759 205.859 -25.4464 -985.765 ENERGY: 2299100 6375.1217 12305.3361 5019.1509 240.9664 -113631.4088 1024.7342 2.0200 0.0000 35028.7928 -53635.2867 306.9005 -88664.0795 -53449.5227 307.5872 -12381.3451 49.4251 453531.6976 20.9649 22.5711 SMD 2299200 -18.1585 -6.43884 -17.5222 0 0 -31.8865 PRESSURE: 2299200 -12291 160.364 304.007 160.364 -12551.4 -160.155 322.833 -141.283 -13168.3 GPRESSURE: 2299200 368.163 -18.7418 263.449 17.3725 125.395 -161.625 170.242 -36.64 -978.416 PRESSAVG: 2299200 548.268 -26.7821 152.885 -26.7821 359.031 1.97935 173.03 20.4362 -943.07 GPRESSAVG: 2299200 538.545 -35.0106 168.016 -20.064 365.456 0.323945 168.457 19.1665 -936.894 ENERGY: 2299200 6384.8692 12083.0057 4972.3059 253.3896 -113410.5328 967.1228 2.7992 0.0000 35144.3791 -53602.6614 307.9132 -88747.0405 -53406.9672 307.1384 -12670.2356 -161.6196 453315.7766 -11.9235 -10.9646 LDB: ============= START OF LOAD BALANCING ============== 23862.7 LDB: ============== END OF LOAD BALANCING =============== 23862.7 SMD 2299300 -18.6232 -6.68002 -17.6696 0 -0 18.9625 PRESSURE: 2299300 -11679.9 205.966 79.2647 205.966 -12226.8 -290.714 105.069 -277.1 -13589.8 GPRESSURE: 2299300 673.811 47.4966 -31.4141 126.782 229.501 -229.691 -97.5761 -70.3114 -1529.06 PRESSAVG: 2299300 576.931 49.0295 107.977 49.0295 488.738 -46.8843 128.308 -32.6407 -1060.73 GPRESSAVG: 2299300 583.236 58.9047 95.0381 40.7484 483.076 -43.2447 138.427 -31.8404 -1068.03 ENERGY: 2299300 6348.7449 12278.4272 5041.5039 243.8043 -113886.2072 1039.7085 3.3705 0.0000 35390.3609 -53540.2869 310.0683 -88930.6478 -53347.3327 308.5641 -12498.8263 -208.5843 452700.9732 1.6456 -0.5726 LDB: ============= START OF LOAD BALANCING ============== 23865 LDB: TIME 23865 LOAD: AVG 1.50547 MAX 1.53852 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22355 LDB: TIME 23865 LOAD: AVG 1.50547 MAX 1.53852 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22355 LDB: ============== END OF LOAD BALANCING =============== 23865 SMD 2299400 -18.4534 -6.71058 -17.5473 0 0 -23.8521 PRESSURE: 2299400 -11643.3 236.234 37.5327 236.234 -12570.5 -213.157 67.8085 -200.335 -13244 GPRESSURE: 2299400 691.944 88.461 7.95135 13.617 150.335 69.6938 26.267 -158.837 -1114.11 PRESSAVG: 2299400 743.273 6.41172 64.0126 6.41172 430.496 -40.8565 102.811 -35.1039 -1137.64 GPRESSAVG: 2299400 741.722 4.10908 60.2654 10.4724 429.658 -37.9258 101.234 -27.4773 -1134.81 ENERGY: 2299400 6428.3317 12237.5706 5035.1187 244.8987 -113545.5414 996.1667 3.7250 0.0000 35123.2586 -53476.4714 307.7281 -88599.7299 -53298.5925 309.0726 -12485.9402 -90.6099 452501.4334 12.0434 12.1913 SMD 2299500 -18.1795 -6.82144 -17.1524 0 0 -161.405 PRESSURE: 2299500 -11767.4 344.969 -116.524 344.969 -12191.4 -154.748 -80.6888 -150.744 -13225 GPRESSURE: 2299500 663.31 325.397 84.9026 118.328 280.22 -173.265 76.7139 -186.739 -1019.03 PRESSAVG: 2299500 662.127 85.613 11.628 85.613 437.247 -55.571 46.4584 -47.537 -1082.57 GPRESSAVG: 2299500 657.299 82.7562 21.0839 89.0687 443.94 -66.5726 45.3101 -48.3943 -1088.33 ENERGY: 2299500 6435.0890 12256.2781 5025.0502 264.8320 -113873.9839 1360.6884 4.5418 0.0000 35039.3405 -53488.1640 306.9929 -88527.5045 -53303.1911 309.1279 -12394.5816 -25.1662 452129.8595 5.6027 4.3016 SMD 2299600 -18.0345 -6.40422 -17.0017 0 0 -214.103 PRESSURE: 2299600 -11736.1 197.678 -175.152 197.678 -11671.6 -68.3808 -147.067 -71.6825 -13064.9 GPRESSURE: 2299600 653.172 203.956 -16.1415 233.159 533.411 -29.499 -47.0673 33.6164 -791.08 PRESSAVG: 2299600 557.244 -20.4177 11.1224 -20.4177 512.188 -69.9628 43.5096 -68.2669 -1070.06 GPRESSAVG: 2299600 559.514 -14.9953 11.9265 -25.5326 507.052 -62.0812 35.9284 -66.9901 -1068.75 ENERGY: 2299600 6328.3960 12309.5520 4991.8980 242.6342 -113824.9574 1171.3303 2.8007 0.0000 35274.8578 -53503.4885 309.0564 -88778.3463 -53318.6326 308.9016 -12157.5308 131.8342 452620.2301 -0.2081 -0.7291 SMD 2299700 -18.0666 -6.70585 -16.9488 0 0 -232.817 PRESSURE: 2299700 -11979.4 173.561 298.723 173.561 -12086.8 -275.765 322.981 -275.547 -13228.6 GPRESSURE: 2299700 451.178 160.073 205.291 153.897 418.218 -112.873 172.489 50.7411 -1224.54 PRESSAVG: 2299700 596.95 -152.827 70.6619 -152.827 480.669 -0.116706 95.5546 -2.22165 -1049.83 GPRESSAVG: 2299700 596.268 -161.041 58.4786 -148.598 487.774 0.244732 104.061 -11.4725 -1053.06 ENERGY: 2299700 6355.5786 12248.8872 4991.5508 253.4648 -113583.9890 1110.9560 2.2847 0.0000 35187.4988 -53433.7680 308.2910 -88621.2668 -53258.0835 308.5134 -12431.6136 -118.3799 452886.7619 9.2615 10.3277 SMD 2299800 -18.5932 -6.6608 -17.513 0 0 -37.1739 PRESSURE: 2299800 -11699.2 48.8207 -67.0713 48.8207 -11454.6 -424.081 -48.869 -428.74 -12296.1 GPRESSURE: 2299800 599.949 7.51015 -122.42 147.557 1101.48 -157.365 35.9442 -367.338 -497.891 PRESSAVG: 2299800 460.986 -76.0038 18.9171 -76.0038 572.564 -130.479 41.8701 -133.769 -973.883 GPRESSAVG: 2299800 458.271 -66.2518 30.3691 -77.8989 569.312 -139.137 37.7542 -128.473 -973.814 ENERGY: 2299800 6426.5144 12247.4128 5044.2713 254.3213 -113905.1567 1425.8263 2.2818 0.0000 35102.5934 -53401.9355 307.5471 -88504.5289 -53218.8705 308.4826 -11816.6479 401.1795 453093.3145 19.8887 17.9231 SMD 2299900 -18.774 -6.70508 -17.8778 0 -0 89.2027 PRESSURE: 2299900 -11612.6 -243.552 -173.642 -243.552 -11825.3 -58.8489 -154.723 -69.0075 -12695.6 GPRESSURE: 2299900 348.827 -214.85 104.781 -216.485 616.607 -50.3482 50.4094 -146.636 -1047.78 PRESSAVG: 2299900 493.875 57.985 -58.6292 57.985 527.897 -101.127 -36.2637 -109.477 -1050.02 GPRESSAVG: 2299900 495.057 52.5417 -64.6778 65.5588 525.045 -101.718 -28.8894 -101.25 -1048.79 ENERGY: 2299900 6335.8227 12218.2100 5020.4323 245.2125 -113482.0467 1224.8945 2.3723 0.0000 35050.4009 -53384.7013 307.0898 -88435.1022 -53199.6961 308.4979 -12044.4863 -27.4485 454540.8985 -9.4167 -9.5626 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2300000 -18.6581 -6.66339 -17.3028 0 0 -110.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2300000 -12095.9 -34.5927 -152.745 -34.5927 -12259 36.6234 -121.391 49.1523 -13293.1 GPRESSURE: 2300000 262.685 39.8647 -191.979 -76.359 218.177 -257.61 -33.8254 -234.965 -1736.05 PRESSAVG: 2300000 593.008 -102.205 -30.319 -102.205 486.786 -36.4493 -6.1407 -36.4035 -1135.88 GPRESSAVG: 2300000 600.015 -105.146 -25.9269 -108.12 481.839 -36.2728 1.28281 -37.5298 -1133.07 TIMING: 2300000 CPU: 23873.4, 0.02287/step Wall: 23873.4, 0.02287/step, 31.5034 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300000 6453.4004 12329.9839 4989.8197 258.9272 -113452.6768 999.9660 4.1328 0.0000 35040.5893 -53375.8576 307.0039 -88416.4469 -53193.1217 308.2858 -12549.3251 -418.3961 455724.4695 -18.6962 -17.0725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300000 WRITING COORDINATES TO DCD FILE AT STEP 2300000 WRITING COORDINATES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART VELOCITIES SMD 2300100 -18.5074 -6.57399 -16.9248 0 0 -242.535 PRESSURE: 2300100 -12009.8 -339.076 226.102 -339.076 -12179.4 27.9079 266.265 35.3615 -12755.7 GPRESSURE: 2300100 549.925 -334.229 189.273 -153.616 257.549 -23.0852 214.179 6.139 -991.073 PRESSAVG: 2300100 607.783 36.249 -18.3939 36.249 417.012 -35.6225 23.6919 -26.9753 -1030.97 GPRESSAVG: 2300100 606.778 40.1385 -14.8904 28.7083 421.541 -35.8335 14.5347 -28.216 -1033.36 ENERGY: 2300100 6396.0129 12251.8056 5036.6194 264.3724 -113698.4890 1217.8692 5.1996 0.0000 35247.5019 -53279.1080 308.8167 -88526.6099 -53095.7610 308.9475 -12314.9793 -61.1995 454674.4813 -2.0569 -1.6797 SMD 2300200 -18.1027 -6.50843 -17.0212 0 0 -209.396 PRESSURE: 2300200 -11818 -5.63687 -299.148 -5.63687 -11705 367.216 -261.47 356.525 -12980 GPRESSURE: 2300200 542.4 -86.24 -17.6412 -178.37 452.384 333.056 -194.02 241.602 -1261.47 PRESSAVG: 2300200 585.829 17.17 -0.956159 17.17 487.193 -37.2305 42.2972 -38.644 -1087.72 GPRESSAVG: 2300200 588.232 13.1295 6.27763 23.0515 486.168 -42.0675 41.5439 -38.7715 -1087.59 ENERGY: 2300200 6434.8866 12355.5761 5017.4296 256.7582 -113552.9297 1153.3887 4.6552 0.0000 35082.0983 -53248.1370 307.3675 -88330.2354 -53067.2547 308.8651 -12167.6748 -88.8964 454294.0373 -4.8980 -4.3954 SMD 2300300 -18.0862 -6.17745 -17.1014 0 0 -181.885 PRESSURE: 2300300 -12099.2 410.835 -53.6034 410.835 -11642 262.058 -19.9255 248.759 -13506.6 GPRESSURE: 2300300 543.675 85.3662 119.923 139.171 536.773 326.709 113.031 94.57 -1310.82 PRESSAVG: 2300300 605.37 47.7 23.6417 47.7 579.15 52.4841 58.3366 40.5053 -1103.55 GPRESSAVG: 2300300 595.015 42.4192 13.2917 36.2195 585.438 53.9319 65.9474 43.4698 -1096.78 ENERGY: 2300300 6521.4264 12234.7963 5011.0032 248.3501 -113640.7448 1189.3320 3.9134 0.0000 35181.7720 -53250.1516 308.2408 -88431.9236 -53070.4774 309.5105 -12415.9219 -76.7892 454523.5176 26.9917 27.8924 SMD 2300400 -18.4355 -5.81263 -17.5397 0 0 -29.9816 PRESSURE: 2300400 -11587.8 328.584 142.551 328.584 -11384.5 272.481 169.141 262.854 -13017.2 GPRESSURE: 2300400 767.124 143.053 254.912 53.0313 690.22 178.401 218.721 351.412 -1105.97 PRESSAVG: 2300400 482.621 -2.44678 108.991 -2.44678 749.555 48.9016 138.388 41.3006 -1256.98 GPRESSAVG: 2300400 484.071 -1.82445 103.451 4.40777 746.773 53.3231 132.175 30.2685 -1256.1 ENERGY: 2300400 6461.2394 12357.6395 5014.8245 253.3377 -113913.2946 1425.7507 2.1298 0.0000 35097.3726 -53301.0004 307.5013 -88398.3730 -53121.8239 308.8492 -11996.4966 117.1234 454251.9976 -8.2694 -8.4188 SMD 2300500 -18.2151 -5.87661 -17.6161 0 0 -3.78313 PRESSURE: 2300500 -11740.4 117.242 45.4284 117.242 -11151.2 330.922 62.5309 326.145 -12775.7 GPRESSURE: 2300500 691.691 -2.89008 45.8074 60.0175 944.962 281.405 -68.8286 239.663 -755.479 PRESSAVG: 2300500 521.19 -0.645086 78.6331 -0.645086 600.154 93.1744 116.818 76.2169 -1076.75 GPRESSAVG: 2300500 515.345 3.76199 80.1369 -2.00396 602.478 95.2098 109.68 73.7529 -1077.72 ENERGY: 2300500 6406.9032 12174.6559 5028.5062 243.5839 -113767.4821 1307.9257 1.7695 0.0000 35235.3576 -53368.7802 308.7103 -88604.1377 -53179.7665 308.9130 -11889.1147 293.7248 453762.9050 14.8634 13.3669 SMD 2300600 -18.1595 -6.35412 -17.5384 0 0 -31.1393 PRESSURE: 2300600 -12794.3 199.097 285.463 199.097 -12152.4 146.713 301.18 149.919 -14144.5 GPRESSURE: 2300600 -193.642 -92.4009 282.806 -9.13736 -122.876 -60.1594 122.393 80.2204 -1838.66 PRESSAVG: 2300600 566.598 -64.4756 134.227 -64.4756 620.902 75.6513 150.57 75.2746 -1173.83 GPRESSAVG: 2300600 577.208 -60.684 134.229 -60.5969 616.203 67.7196 152.277 85.2789 -1168.66 ENERGY: 2300600 6421.3753 12303.2063 5024.4050 259.2539 -113409.6064 1096.0844 1.3506 0.0000 34926.1224 -53377.8086 306.0010 -88303.9310 -53189.4998 308.5010 -13030.3972 -718.3929 454897.5867 4.5563 8.2517 SMD 2300700 -18.1543 -6.11335 -17.253 0 0 -130.628 PRESSURE: 2300700 -11951.1 49.9264 246.287 49.9264 -11857.7 333.845 260.67 340.709 -13278.3 GPRESSURE: 2300700 462.913 -83.6872 116.099 -7.4962 555.95 106.291 129.785 87.1197 -811.945 PRESSAVG: 2300700 568.03 -50.2389 144.382 -50.2389 639.47 66.6665 159.2 73.8159 -1164.58 GPRESSAVG: 2300700 560.223 -57.0872 157.503 -48.7324 639.972 69.8538 156.962 67.7857 -1171.48 ENERGY: 2300700 6346.7309 12221.8592 5054.5554 263.9204 -113710.4293 1207.6807 2.2126 0.0000 35289.4539 -53324.0163 309.1842 -88613.4702 -53133.1691 307.9391 -12362.3811 68.9729 455166.3205 14.3072 9.5702 SMD 2300800 -18.4667 -5.68198 -17.5541 0 0 -26.3719 PRESSURE: 2300800 -12058.6 444.759 559.618 444.759 -11377.2 420.613 598.91 414.888 -13469 GPRESSURE: 2300800 218.092 85.9117 424.788 346.503 666.405 332.629 423.61 242.711 -1353.6 PRESSAVG: 2300800 582.69 -5.86225 124.047 -5.86225 679.851 -25.6446 142.839 -20.8879 -1324.71 GPRESSAVG: 2300800 576.514 -4.28212 114.925 -8.72203 680.807 -13.87 151.234 -23.2839 -1321.09 ENERGY: 2300800 6245.3919 12320.3245 5090.6970 252.1903 -113574.6794 1247.2241 0.9057 0.0000 35101.3583 -53316.5876 307.5363 -88417.9459 -53122.0654 308.0750 -12301.6106 -156.3670 455366.6095 -20.7232 -21.2572 SMD 2300900 -18.5127 -5.88841 -17.919 0 -0 100.044 PRESSURE: 2300900 -11298.5 138.232 219.106 138.232 -11051.2 182.581 253.371 169.605 -13079.8 GPRESSURE: 2300900 909.139 -5.57473 191.452 194.632 788.755 -28.0408 137.004 257.575 -1147.31 PRESSAVG: 2300900 608.759 32.9749 94.1747 32.9749 688.168 87.3538 115.037 84.0297 -1379.34 GPRESSAVG: 2300900 618.401 36.1893 91.5994 35.7336 687.646 80.5158 109.576 94.3189 -1380.59 ENERGY: 2300900 6368.4386 12261.3345 5110.5924 268.1194 -113649.7691 1413.7981 1.6622 0.0000 35081.6677 -53144.1562 307.3638 -88225.8239 -52959.8877 307.8561 -11809.8094 183.5281 455223.2580 -27.4715 -24.8474 SMD 2301000 -18.0266 -5.92273 -17.8871 0 -0 88.6241 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2301000 -11934.5 -109.214 274.634 -109.214 -11556 37.4938 284.961 34.9195 -13708.9 GPRESSURE: 2301000 364.995 -73.7897 191.518 60.0738 514.246 2.34125 333.258 251.381 -1661 PRESSAVG: 2301000 694.525 88.1525 109.303 88.1525 646.864 84.7936 127.187 79.8381 -1280.88 GPRESSAVG: 2301000 703.715 98.718 103.952 91.2999 654.352 86.9762 133.739 76.7582 -1282.71 TIMING: 2301000 CPU: 23896.2, 0.0227996/step Wall: 23896.2, 0.0227996/step, 31.4001 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2301000 6484.2136 12240.9894 5079.3124 243.7657 -113338.5046 1114.4518 1.1690 0.0000 35089.0679 -53085.5347 307.4286 -88174.6026 -52910.2944 308.8052 -12399.8004 -260.5857 455992.1584 20.1692 25.1184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2301000 WRITING COORDINATES TO DCD FILE AT STEP 2301000 WRITING COORDINATES TO RESTART FILE AT STEP 2301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2301000 FINISHED WRITING RESTART VELOCITIES SMD 2301100 -18.0527 -5.95161 -17.6984 0 -0 22.7301 PRESSURE: 2301100 -12113.5 21.2481 287.205 21.2481 -11992.6 -154.615 297.332 -168.92 -13610.9 GPRESSURE: 2301100 78.8043 40.6287 212.092 121.931 352.815 89.7055 380.71 110.372 -1319.48 PRESSAVG: 2301100 634.432 25.868 92.9884 25.868 760.676 7.21457 102.488 0.11233 -1392.52 GPRESSAVG: 2301100 623.617 15.5091 105.659 17.5584 759.353 2.79786 96.994 5.53871 -1389.07 ENERGY: 2301100 6392.8065 12346.0253 5073.4032 244.2974 -113392.6874 1241.6124 1.9900 0.0000 35133.7629 -52958.7897 307.8202 -88092.5526 -52771.2728 309.2006 -12572.3420 -295.9528 455869.8052 0.8640 -2.0333 SMD 2301200 -18.2854 -6.10795 -17.0772 0 0 -193.426 PRESSURE: 2301200 -11920.8 -351.965 72.1007 -351.965 -11554.8 -369.559 87.2862 -373.969 -13276.4 GPRESSURE: 2301200 412.038 -188.859 52.7611 -208.155 743.155 -160.64 10.2359 188.71 -1145.6 PRESSAVG: 2301200 660.853 -7.7411 49.5729 -7.7411 669.54 -19.4262 63.2947 -29.1222 -1261.92 GPRESSAVG: 2301200 656.606 -6.40445 47.3105 -2.4336 663.819 -19.6504 63.842 -31.2002 -1265.73 ENERGY: 2301200 6465.6953 12256.9294 5041.5579 253.9818 -113426.4675 1210.4874 1.5180 0.0000 35263.6435 -52932.6541 308.9581 -88196.2976 -52745.8968 309.3155 -12250.6494 3.1993 457036.6210 22.8229 18.2300 SMD 2301300 -18.2764 -6.03715 -16.921 0 0 -248.048 PRESSURE: 2301300 -11843.8 -223.525 -280.505 -223.525 -11236.1 -89.9779 -273.013 -96.5136 -13232.6 GPRESSURE: 2301300 542.067 -16.0236 -61.7073 -224.672 894.233 -15.2738 -250.252 8.12711 -1198.26 PRESSAVG: 2301300 589.304 -36.0048 17.8967 -36.0048 612.725 1.1397 36.7528 -8.45717 -1235.79 GPRESSAVG: 2301300 595.989 -43.2266 20.4548 -39.0228 618.044 0.560292 34.5807 -17.3885 -1241.08 ENERGY: 2301300 6455.9575 12279.5141 4982.7750 243.6105 -113349.6967 1088.7223 0.7644 0.0000 35457.2809 -52841.0720 310.6546 -88298.3529 -52656.3386 309.9670 -12104.1595 79.3450 455452.9246 -11.2544 -9.0161 SMD 2301400 -17.9268 -5.97432 -17.4386 0 0 -68.5921 PRESSURE: 2301400 -12238.5 -199.123 40.9583 -199.123 -12133.5 -48.5159 45.8584 -53.6662 -13151.8 GPRESSURE: 2301400 206.853 -83.317 -2.1209 5.9593 172.049 -111.439 105.606 -39.899 -1252.2 PRESSAVG: 2301400 592.968 -82.9403 44.2289 -82.9403 560.387 -87.0944 52.6247 -91.8503 -1274.87 GPRESSAVG: 2301400 601.365 -73.253 42.277 -86.797 553.896 -93.8565 47.5397 -90.6063 -1272.48 ENERGY: 2301400 6437.5435 12282.0024 5020.5005 257.8319 -113187.9458 992.1040 1.2183 0.0000 35321.3249 -52875.4203 309.4635 -88196.7452 -52684.9541 310.1639 -12507.9168 -291.1007 455587.3060 -40.5048 -39.0725 SMD 2301500 -18.2556 -6.42199 -17.6326 0 0 -1.53003 PRESSURE: 2301500 -11890.1 -220.295 -108.382 -220.295 -12078.4 11.3935 -100.005 3.10309 -13518.1 GPRESSURE: 2301500 279.72 -174.697 -59.7614 -284.828 31.657 -70.7421 -56.1533 74.9393 -1610.56 PRESSAVG: 2301500 642.646 18.6102 20.4939 18.6102 541.394 -7.48891 27.1733 -10.4852 -1100.27 GPRESSAVG: 2301500 634.244 17.4339 2.25609 30.0158 545.784 -9.53758 45.5949 -5.41792 -1104.82 ENERGY: 2301500 6460.5615 12443.7781 5016.5811 262.1358 -113369.2876 927.5839 1.3450 0.0000 35378.6432 -52878.6590 309.9657 -88257.3022 -52692.8996 309.8169 -12495.5115 -433.0614 455772.9238 27.9227 25.0703 SMD 2301600 -18.3691 -6.58119 -17.4447 0 0 -67.153 PRESSURE: 2301600 -11924.6 -6.01748 -203.9 -6.01748 -11795.6 8.12734 -195.438 -1.29859 -13386 GPRESSURE: 2301600 503.863 -20.3295 -208.124 -31.3974 408.037 214.287 -9.37633 68.5023 -1235.97 PRESSAVG: 2301600 564.17 -72.2637 4.59912 -72.2637 584.454 -47.2904 13.9905 -56.7004 -1136.75 GPRESSAVG: 2301600 569.25 -71.2441 16.9312 -84.0619 566.763 -39.55 3.24699 -55.3944 -1127.74 ENERGY: 2301600 6459.8648 12130.0458 4989.8357 238.8947 -113475.9170 1129.9645 1.1632 0.0000 35557.9209 -52968.2275 311.5364 -88526.1483 -52785.2792 310.6646 -12368.7056 -108.0222 455513.1405 3.9567 2.7564 SMD 2301700 -18.2804 -6.36511 -17.7847 0 -0 50.6056 PRESSURE: 2301700 -11437.6 68.7663 299.383 68.7663 -11325.1 -446.735 310.877 -459.454 -12604 GPRESSURE: 2301700 957.858 23.1598 131.552 -73.2543 1190.74 -34.6491 164.958 -103.131 -635.415 PRESSAVG: 2301700 460.896 -27.6584 38.8589 -27.6584 578.337 -26.1697 52.1558 -38.2449 -1071.72 GPRESSAVG: 2301700 467.179 -26.8068 38.0294 -28.7224 591.06 -16.2878 54.2311 -46.03 -1074.35 ENERGY: 2301700 6325.8077 12357.4505 5034.9685 241.4868 -113552.1538 1353.2198 1.7256 0.0000 35301.8252 -52935.6695 309.2926 -88237.4948 -52749.8696 310.6227 -11788.8923 504.3937 454087.3403 -10.8286 -5.3690 SMD 2301800 -18.0731 -6.15566 -18.1133 0 -0 164.414 PRESSURE: 2301800 -12615.1 -69.2149 -155.975 -69.2149 -12180.5 -134.154 -151.763 -145.535 -13994.2 GPRESSURE: 2301800 -6.80022 -10.7859 -264.241 -77.8034 379.225 60.1876 -246.242 -102.443 -1660.29 PRESSAVG: 2301800 581.891 -33.8598 24.7608 -33.8598 538.656 -66.1577 32.6136 -77.9543 -1161.57 GPRESSAVG: 2301800 576.116 -35.5102 14.3722 -24.7463 540.092 -76.9523 21.9417 -65.5759 -1163.92 ENERGY: 2301800 6460.5781 12204.1850 5015.4036 236.6685 -113053.3125 979.1699 0.7435 0.0000 35263.3090 -52893.2549 308.9552 -88156.5639 -52705.9396 309.2325 -12929.9253 -429.2892 455125.4006 -13.6758 -15.9051 SMD 2301900 -18.1237 -5.9373 -17.8988 0 -0 89.5596 PRESSURE: 2301900 -12237 -38.0654 -161.8 -38.0654 -11786 313.451 -155.509 297.623 -13750.7 GPRESSURE: 2301900 323.919 -47.5016 -236.874 -85.3382 527.011 174.602 -382.981 173.885 -1440.11 PRESSAVG: 2301900 550.748 56.1304 -70.9101 56.1304 627.777 17.8542 -69.5826 3.71349 -1122.67 GPRESSAVG: 2301900 550.971 48.4203 -69.0654 52.367 616.572 21.1429 -63.2936 -12.6781 -1118.69 ENERGY: 2301900 6444.2129 12324.4246 5001.9828 260.9614 -113217.6336 1173.0670 1.6736 0.0000 35128.6955 -52882.6157 307.7758 -88011.3112 -52702.8617 309.7153 -12591.2369 -196.3921 455381.1309 18.6190 16.2838 SMD 2302000 -18.4611 -5.85907 -17.3479 0 0 -102.182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2302000 -11428.9 20.9508 342.073 20.9508 -11594.6 95.9826 370.052 78.6411 -13722.7 GPRESSURE: 2302000 817.124 10.9395 -20.6038 33.7743 772.723 -40.9539 -35.5065 15.6394 -1299.62 PRESSAVG: 2302000 729.23 -17.9467 105.628 -17.9467 526.85 7.60122 121.057 -7.13207 -1260.31 GPRESSAVG: 2302000 729.05 -22.3802 111.012 -17.2959 530.575 11.2037 123.625 0.624641 -1268.35 TIMING: 2302000 CPU: 23919.3, 0.0230846/step Wall: 23919.3, 0.0230846/step, 31.7862 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2302000 6435.7138 12223.3345 4977.6341 258.9696 -113549.7079 1321.1324 0.9849 0.0000 35405.8416 -52926.0969 310.2040 -88331.9385 -52744.8567 309.6833 -12248.7135 96.7420 455420.4188 -1.4097 -2.9090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2302000 WRITING COORDINATES TO DCD FILE AT STEP 2302000 WRITING COORDINATES TO RESTART FILE AT STEP 2302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2302000 FINISHED WRITING RESTART VELOCITIES SMD 2302100 -18.1123 -5.29802 -17.1616 0 0 -167.248 PRESSURE: 2302100 -11403.1 100.768 123.667 100.768 -11039.5 5.9357 152.186 1.34148 -13607.7 GPRESSURE: 2302100 662.239 -73.9635 -27.0667 27.6475 905.687 -62.6712 -10.1229 5.51407 -1304.03 PRESSAVG: 2302100 650.673 113.748 44.4028 113.748 661.371 83.2936 64.3087 76.845 -1343.04 GPRESSAVG: 2302100 645.393 114.624 53.8429 114.313 661.326 81.1836 62.5557 83.0307 -1341.03 ENERGY: 2302100 6419.7037 12222.7310 5022.4711 247.7005 -113249.7585 1099.5276 2.3732 0.0000 35201.3495 -53033.9020 308.4123 -88235.2515 -52852.3719 309.4819 -12016.7911 87.9646 455675.9507 -10.3310 -11.4376 SMD 2302200 -18.0765 -5.58331 -17.0728 0 0 -198.433 PRESSURE: 2302200 -11645.7 34.8035 416.006 34.8035 -11778.7 -266.594 434.648 -261.572 -13850.9 GPRESSURE: 2302200 522.914 -5.67177 338.784 -44.2686 198.003 -153.118 221.946 -165.069 -1634.6 PRESSAVG: 2302200 648.297 -2.32442 -28.4312 -2.32442 758.708 72.6805 -8.39056 73.8491 -1371.93 GPRESSAVG: 2302200 654.827 6.03553 -39.6573 4.35027 762.001 88.9263 0.766638 61.8633 -1367.7 ENERGY: 2302200 6344.6214 12311.0681 5011.8946 247.1828 -113453.6606 1170.1864 2.4133 0.0000 35329.0723 -53037.2216 309.5314 -88366.2939 -52847.7640 310.2367 -12425.0909 -304.5618 455646.9004 11.6902 16.3760 SMD 2302300 -18.1368 -5.82662 -17.6672 0 -0 7.72682 PRESSURE: 2302300 -11385.3 -122.453 -160.714 -122.453 -10968.4 27.7486 -140.393 21.7929 -12921.8 GPRESSURE: 2302300 914.401 -212.433 -89.6977 -92.1157 1256.38 58.2822 -143.915 22.5147 -610.098 PRESSAVG: 2302300 501.999 -21.2859 77.7547 -21.2859 724.069 17.1534 98.497 17.3399 -1300.86 GPRESSAVG: 2302300 501.993 -13.7298 79.3532 -28.1391 729.023 7.94481 84.0697 17.4508 -1299.5 ENERGY: 2302300 6328.6366 12251.4254 4994.8859 236.9551 -113761.9385 1560.2944 3.3928 0.0000 35322.0782 -53064.2701 309.4701 -88386.3483 -52877.3288 309.5948 -11758.5194 520.2284 454147.8133 -24.9313 -22.8267 SMD 2302400 -18.0988 -5.25044 -17.9436 0 -0 103.373 PRESSURE: 2302400 -12286.3 -375.547 66.9474 -375.547 -11725.8 -23.641 93.4605 -34.0288 -13446.6 GPRESSURE: 2302400 244.787 -215.022 255.403 -246.694 195.282 -26.0948 270.256 53.8061 -1329.7 PRESSAVG: 2302400 615.238 -51.8568 -10.839 -51.8568 692.289 15.8794 13.8296 9.3744 -1281.78 GPRESSAVG: 2302400 609.162 -52.3582 -3.7132 -46.0911 689.54 7.60188 23.4992 17.5449 -1288.05 ENERGY: 2302400 6443.7836 12188.4245 5029.1108 267.1831 -113485.3383 1147.1241 2.6128 0.0000 35298.6972 -53108.4022 309.2652 -88407.0994 -52930.5020 310.2669 -12486.2538 -296.5431 455297.6557 8.5820 3.5521 SMD 2302500 -17.9475 -5.34653 -17.9523 0 -0 106.055 PRESSURE: 2302500 -12180.4 -192.329 -55.3133 -192.329 -11338.3 165.288 -50.5149 165.371 -13429.6 GPRESSURE: 2302500 523.217 -94.1234 -123.021 -158.391 820.747 192.608 -120.861 157.02 -1327.06 PRESSAVG: 2302500 627.684 30.356 65.0563 30.356 647.297 -1.87142 78.6089 -5.79994 -1283.61 GPRESSAVG: 2302500 630.839 32.268 58.5256 19.7324 647.299 -4.03369 80.2084 -2.95424 -1280.58 ENERGY: 2302500 6328.8115 12218.7347 5039.9401 254.1201 -113555.3671 1184.0245 1.9625 0.0000 35328.2923 -53199.4813 309.5245 -88527.7737 -53016.4340 309.1329 -12316.1045 5.6340 454708.3784 -2.8750 -0.8141 SMD 2302600 -18.3493 -5.67266 -18.179 0 -0 184.469 PRESSURE: 2302600 -11362.5 140.378 224.66 140.378 -12164.8 -128.478 235.226 -141.764 -13955.6 GPRESSURE: 2302600 724.753 132.613 99.0541 99.6112 270.535 -15.0549 128.132 -86.1029 -1856.64 PRESSAVG: 2302600 568.713 -14.352 84.35 -14.352 690.609 62.2705 84.2241 56.705 -1259.95 GPRESSAVG: 2302600 562.451 -21.7206 82.9787 -13.0292 697.233 63.397 76.5132 49.9354 -1269.75 ENERGY: 2302600 6378.4634 12358.2640 5041.2229 226.0805 -113417.8103 1193.6428 1.6830 0.0000 35128.6630 -53089.7905 307.7755 -88218.4536 -52905.5243 309.1895 -12494.2928 -287.1162 455231.1105 -0.2103 -3.3568 SMD 2302700 -18.2851 -5.92545 -17.8909 0 -0 84.028 PRESSURE: 2302700 -11497.3 73.613 249.551 73.613 -11918.5 180.975 253.333 179.096 -13502.5 GPRESSURE: 2302700 602.852 144.707 39.1119 71.9647 439.313 198.684 72.5004 203.783 -1473.64 PRESSAVG: 2302700 608.96 -33.4603 25.5009 -33.4603 547.741 28.6798 34.5736 23.2927 -1165.92 GPRESSAVG: 2302700 612.781 -28.2759 22.5177 -22.773 546.994 25.9205 41.7974 26.3455 -1164.98 ENERGY: 2302700 6418.4549 12164.3139 5063.8171 262.1720 -113527.3990 1311.7412 1.4753 0.0000 35271.3091 -53034.1156 309.0253 -88305.4247 -52851.8671 309.7455 -12306.1075 -143.8252 455334.6359 -3.0724 -1.7341 SMD 2302800 -18.2625 -5.93596 -17.6537 0 -0 1.26925 PRESSURE: 2302800 -11376.5 86.8967 -550.124 86.8967 -12098.5 -164.529 -541.12 -164.465 -12707.8 GPRESSURE: 2302800 419.121 -11.2742 -316.981 7.77584 464.241 -225.812 -459.609 -76.298 -740.806 PRESSAVG: 2302800 716.871 -20.8532 -84.6922 -20.8532 396.248 149.23 -77.6681 147.633 -1117.34 GPRESSAVG: 2302800 713.933 -28.4032 -83.6458 -22.3174 395.091 148.597 -83.6413 153.969 -1117.19 ENERGY: 2302800 6369.3537 12289.9587 5026.2339 259.8892 -113360.5046 1123.1847 1.2441 0.0000 35226.5608 -53064.0796 308.6332 -88290.6404 -52880.0763 309.6578 -12060.9552 47.5187 455894.9941 -1.4075 -2.7223 SMD 2302900 -18.4841 -5.99435 -17.2667 0 0 -133.514 PRESSURE: 2302900 -11796.6 -127.167 -377.388 -127.167 -12109.1 432.515 -360.024 428.513 -13152 GPRESSURE: 2302900 212.969 -131.465 -233.789 47.7755 97.7815 415.345 -148.286 152.367 -1228.76 PRESSAVG: 2302900 697.021 27.8001 -62.757 27.8001 397.873 9.61559 -44.8066 8.04072 -1071.37 GPRESSAVG: 2302900 700.265 23.4801 -56.5389 22.1834 391.508 10.297 -30.9077 8.2466 -1064.2 ENERGY: 2302900 6318.8047 12334.8651 5037.4843 255.2139 -113032.2112 1011.2561 1.0836 0.0000 35056.3989 -53017.1047 307.1424 -88073.5035 -52825.3424 309.4615 -12352.5774 -306.0036 456465.1217 7.8402 9.1928 SMD 2303000 -18.5057 -6.20055 -17.1059 0 0 -189.706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2303000 -11471.9 30.2435 -233.938 30.2435 -11105.6 633.819 -231.132 633.518 -13037 GPRESSURE: 2303000 1042.12 23.2913 -171.555 -48.531 952.993 452.036 -0.196502 430.432 -949.53 PRESSAVG: 2303000 643.559 -64.2812 -41.8004 -64.2812 439.584 92.7973 -34.9561 92.1411 -1160 GPRESSAVG: 2303000 650.621 -59.5863 -47.5659 -57.7393 446.636 95.4695 -37.5371 76.38 -1167.17 TIMING: 2303000 CPU: 23942.1, 0.0228478/step Wall: 23942.1, 0.0228478/step, 31.4538 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2303000 6405.5892 12246.9393 5024.9504 245.7607 -113447.0733 1197.6770 0.8794 0.0000 35299.9817 -53025.2956 309.2765 -88325.2773 -52838.9905 309.3463 -11871.5012 348.5262 455620.6878 -25.6197 -23.3026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2303000 WRITING COORDINATES TO DCD FILE AT STEP 2303000 WRITING COORDINATES TO RESTART FILE AT STEP 2303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2303000 FINISHED WRITING RESTART VELOCITIES SMD 2303100 -18.6892 -6.46356 -17.4054 0 0 -86.0208 PRESSURE: 2303100 -11499.1 -286.394 263.635 -286.394 -12000.1 262.532 266.1 253.61 -13061.4 GPRESSURE: 2303100 774.191 -191.634 79.627 -280.64 151.683 154.543 238.14 119.509 -946.627 PRESSAVG: 2303100 647.02 -21.8527 -150.369 -21.8527 513.878 81.8579 -148.358 77.5117 -1164.09 GPRESSAVG: 2303100 641.961 -22.8591 -151.155 -27.6937 519.109 78.6068 -149.76 82.9724 -1156.16 ENERGY: 2303100 6413.6970 12264.0926 5029.1830 280.8423 -113306.2194 1096.3755 1.2184 0.0000 35194.4448 -53026.3657 308.3518 -88220.8106 -52838.6868 308.3147 -12186.8745 -6.9176 455427.4044 -1.0633 1.6353 SMD 2303200 -18.4666 -6.59286 -17.4271 0 0 -78.8184 PRESSURE: 2303200 -12261.4 -440.841 -397.098 -440.841 -11974.1 318.648 -397.778 312.43 -13180.4 GPRESSURE: 2303200 193.448 -562.125 -189.524 -342.134 153.183 192.149 -325.807 103.461 -1128.88 PRESSAVG: 2303200 628.837 -75.058 -30.5321 -75.058 397.638 95.6972 -31.4426 88.2157 -1078.44 GPRESSAVG: 2303200 625.836 -64.7039 -25.662 -90.2981 390.179 87.6077 -42.2132 85.734 -1077.05 ENERGY: 2303200 6395.4257 12362.4282 5045.6723 250.4526 -113278.4815 1106.1060 0.6000 0.0000 35195.5171 -52922.2795 308.3612 -88117.7966 -52737.0094 309.8302 -12471.9827 -260.7481 455467.4931 -17.3230 -20.3446 LDB: ============= START OF LOAD BALANCING ============== 23954.3 LDB: ============== END OF LOAD BALANCING =============== 23954.3 SMD 2303300 -18.589 -6.59074 -17.7277 0 -0 25.2462 PRESSURE: 2303300 -11606.5 -44.4383 -85.8635 -44.4383 -11623.3 27.9842 -80.8433 20.0443 -13269.5 GPRESSURE: 2303300 835.708 140.688 29.0436 45.501 469.191 -70.6373 20.5218 -78.7769 -1259.32 PRESSAVG: 2303300 658.87 -175.521 -52.218 -175.521 438.701 118.059 -49.0266 112.877 -1143.36 GPRESSAVG: 2303300 660.457 -190.155 -57.2904 -155.862 435.785 133.99 -31.6125 115.521 -1143.93 ENERGY: 2303300 6394.1865 12479.4595 5029.8102 241.5617 -113504.9087 1282.2578 0.9156 0.0000 35134.1431 -52942.5743 307.8235 -88076.7175 -52756.9681 309.6756 -12166.4105 15.1943 455363.2567 -15.2622 -15.8969 LDB: ============= START OF LOAD BALANCING ============== 23956.6 LDB: TIME 23956.6 LOAD: AVG 1.51021 MAX 1.55504 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23019 LDB: TIME 23956.6 LOAD: AVG 1.51021 MAX 1.55504 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23019 LDB: ============== END OF LOAD BALANCING =============== 23956.6 SMD 2303400 -18.617 -6.71419 -17.8391 0 -0 63.6154 PRESSURE: 2303400 -12100.2 -37.0696 -50.3851 -37.0696 -11847.9 337.907 -46.8263 331.824 -12842.7 GPRESSURE: 2303400 356.744 3.90141 -151.021 -165.474 505.144 162.026 -174.409 205.732 -1021.55 PRESSAVG: 2303400 664.869 -69.8848 9.59127 -69.8848 487.939 148.514 11.5436 140.982 -1047.12 GPRESSAVG: 2303400 663.457 -58.8757 8.56001 -71.5936 495.613 140.903 1.09391 139.98 -1059.66 ENERGY: 2303400 6422.1304 12227.1463 5027.2509 240.2648 -113521.4738 1407.7619 0.8481 0.0000 35350.4910 -52845.5803 309.7190 -88196.0714 -52665.1987 310.2294 -12263.6134 -53.2217 455875.9924 35.2286 33.1380 SMD 2303500 -18.5189 -7.03707 -17.7381 0 -0 28.1876 PRESSURE: 2303500 -12140 100.014 -461.129 100.014 -11340.1 -23.3427 -450.98 -34.1945 -13154.1 GPRESSURE: 2303500 328.944 -18.9872 -167.458 -45.5119 629.311 -9.92636 -109.56 -12.5233 -1108.12 PRESSAVG: 2303500 601.848 76.2264 -155.241 76.2264 547.778 86.129 -148.162 76.8228 -1172.37 GPRESSAVG: 2303500 592.84 72.527 -150.411 69.9465 537.961 90.8827 -144.372 80.4417 -1165.68 ENERGY: 2303500 6439.7215 12334.5756 5028.3526 274.3950 -113276.2511 1100.2853 1.6058 0.0000 35263.7417 -52833.5737 308.9590 -88097.3154 -52652.5565 310.1842 -12211.4202 -49.9543 456297.2434 -7.5821 -11.6265 SMD 2303600 -18.5658 -6.8708 -17.2806 0 0 -131.095 PRESSURE: 2303600 -11599.5 38.6856 -496.603 38.6856 -11150.9 -29.6608 -480.527 -44.3845 -13036.3 GPRESSURE: 2303600 650.923 -73.2418 -147.082 107.864 961.268 161.032 -99.935 44.6725 -856.469 PRESSAVG: 2303600 672.629 -9.00515 -100.166 -9.00515 483.581 36.2724 -84.6393 25.2911 -1168.96 GPRESSAVG: 2303600 677.655 -7.9463 -102.419 -8.66044 483.028 26.8427 -79.6635 26.9729 -1163.34 ENERGY: 2303600 6409.6983 12252.9237 5062.3955 253.6444 -113382.1450 1149.3681 2.5356 0.0000 35430.5021 -52821.0772 310.4200 -88251.5793 -52636.4283 310.1973 -11928.9104 251.9074 456085.6437 -4.2495 -0.8867 SMD 2303700 -18.275 -6.28686 -17.1595 0 0 -173.526 PRESSURE: 2303700 -11547.2 -171.213 47.5609 -171.213 -11895.5 -102.481 56.5529 -117.691 -13180.5 GPRESSURE: 2303700 623.764 -236.489 183.531 -353.026 211.809 -104.264 140.221 -137.778 -975.406 PRESSAVG: 2303700 601.251 -4.9761 -57.6595 -4.9761 489.768 88.7393 -44.1549 76.6774 -1086.36 GPRESSAVG: 2303700 604.259 -9.70945 -56.4452 2.13864 496.648 88.2006 -55.0436 71.0293 -1094.43 ENERGY: 2303700 6443.9544 12249.8421 5055.1037 244.5046 -113466.2712 1178.4968 1.2386 0.0000 35419.4727 -52873.6584 310.3234 -88293.1310 -52685.2982 310.4433 -12207.7358 -46.6110 455551.8331 1.5527 2.1583 SMD 2303800 -18.0386 -6.14898 -17.3916 0 0 -93.2377 PRESSURE: 2303800 -11535.4 -185.05 -344.749 -185.05 -11851.2 142.169 -331.292 130.353 -13682 GPRESSURE: 2303800 395.974 -86.2011 -24.9268 -213.811 398.145 15.5256 15.9522 -9.33253 -1317.03 PRESSAVG: 2303800 551.21 6.08201 -62.9174 6.08201 589.026 175.255 -54.4933 160.559 -1217.86 GPRESSAVG: 2303800 548.524 20.124 -55.5442 7.354 589.289 169.49 -51.9462 160.265 -1211.19 ENERGY: 2303800 6372.7921 12251.2120 5046.6206 239.9193 -113019.1674 944.6370 2.1730 0.0000 35251.7908 -52910.0226 308.8543 -88161.8134 -52725.6030 309.8734 -12356.1937 -174.3051 456675.1939 -25.8735 -24.4592 SMD 2303900 -17.8338 -6.43763 -17.6193 0 0 -14.4818 PRESSURE: 2303900 -11873.7 -171.981 38.4396 -171.981 -11453.7 -150.983 55.1291 -156.234 -14380.8 GPRESSURE: 2303900 317.366 -163.869 155.492 -396.834 784.834 -107.599 30.6347 -149.747 -1909.89 PRESSAVG: 2303900 611.806 -61.3768 13.714 -61.3768 668.173 105.409 29.2227 94.2027 -1220.17 GPRESSAVG: 2303900 612.1 -68.7117 9.29472 -69.142 669.068 106.59 23.9944 100.636 -1222.63 ENERGY: 2303900 6420.9335 12163.1796 5100.8602 264.9158 -113116.7573 993.5283 2.4769 0.0000 35166.4056 -53004.4574 308.1062 -88170.8629 -52818.5911 309.1641 -12569.3926 -269.2297 455505.3150 19.9350 19.5141 SMD 2304000 -17.8517 -6.39468 -17.6308 0 0 -10.8347 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2304000 -11639.8 164.054 -123.04 164.054 -11450.4 -209.317 -111.028 -203.851 -13239.1 GPRESSURE: 2304000 443.012 188.412 -130.495 207.479 962.008 -237.725 87.0527 -16.6792 -1180.92 PRESSAVG: 2304000 342.061 -14.7804 9.30543 -14.7804 714.027 22.4254 23.0277 23.3897 -1130.13 GPRESSAVG: 2304000 345.964 -10.668 12.1601 -15.6264 702.569 29.2206 20.3852 24.2961 -1133.81 TIMING: 2304000 CPU: 23965, 0.0228851/step Wall: 23965, 0.0228851/step, 31.4988 hours remaining, 175.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2304000 6462.4103 12232.4665 4976.2203 259.8225 -113296.3934 1101.4210 2.8161 0.0000 35311.3795 -52949.8574 309.3763 -88261.2368 -52773.4748 309.8179 -12109.7375 74.7006 454469.8109 -24.6794 -28.4271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2304000 WRITING COORDINATES TO DCD FILE AT STEP 2304000 WRITING COORDINATES TO RESTART FILE AT STEP 2304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2304000 FINISHED WRITING RESTART VELOCITIES SMD 2304100 -17.9896 -6.23361 -17.5273 0 0 -47.1257 PRESSURE: 2304100 -11083.9 -117.256 -193.008 -117.256 -11791.4 190.545 -183.48 210.335 -13112.1 GPRESSURE: 2304100 861.583 -5.71556 -19.0006 15.8515 683.869 165.398 -149.171 219.347 -1034.88 PRESSAVG: 2304100 589.786 -36.5374 50.1075 -36.5374 676.488 14.5457 61.0517 27.4772 -1202.77 GPRESSAVG: 2304100 584.859 -53.1615 46.7757 -25.6444 681.754 18.194 70.108 17.4162 -1198.33 ENERGY: 2304100 6447.4423 12246.6238 5033.2612 244.2895 -113377.2113 1132.3355 2.1571 0.0000 35310.4580 -52960.6438 309.3683 -88271.1018 -52773.7967 310.1267 -11995.7910 170.1918 453806.7132 21.1681 22.7603 SMD 2304200 -18.038 -6.16249 -17.8413 0 -0 61.5966 PRESSURE: 2304200 -11632.4 -40.6382 -186.847 -40.6382 -12074.4 224.668 -178.841 234.572 -14012.1 GPRESSURE: 2304200 294.219 -66.4836 -215.092 -7.84942 -19.274 191.602 -359.694 301.9 -1952.26 PRESSAVG: 2304200 622.217 -54.2265 -47.0019 -54.2265 606.671 171.576 -39.5103 184.095 -1222.04 GPRESSAVG: 2304200 627.37 -29.7014 -45.5768 -59.4104 602.232 164.69 -42.1118 174.165 -1228.22 ENERGY: 2304200 6344.0358 12167.4083 5037.1657 262.4150 -112740.4943 590.7066 1.8340 0.0000 35260.4252 -53076.5037 308.9299 -88336.9289 -52888.0705 309.1683 -12572.9513 -559.1047 456275.1368 2.2838 0.4595 SMD 2304300 -17.9054 -6.39096 -17.7233 0 -0 20.2537 PRESSURE: 2304300 -11396.9 -88.861 -196.694 -88.861 -11034.3 205.035 -192.028 206.353 -13172.6 GPRESSURE: 2304300 543.421 -275.768 -86.1186 -168.6 938.184 225.613 -267.237 127.259 -844.803 PRESSAVG: 2304300 614.294 -73.181 16.9021 -73.181 560.524 55.6038 21.9813 62.1 -1218.93 GPRESSAVG: 2304300 619.06 -86.8814 17.9683 -72.205 560.78 61.1557 27.8745 75.0785 -1209.55 ENERGY: 2304300 6443.7545 12333.7757 5013.9772 238.1289 -113219.2640 979.2203 1.4263 0.0000 35048.1896 -53160.7915 307.0704 -88208.9811 -52981.5221 308.9378 -11867.9253 212.2673 454291.1167 -14.7050 -9.9042 SMD 2304400 -18.1873 -6.33327 -17.4159 0 0 -86.886 PRESSURE: 2304400 -12349.1 -118.212 -55.9378 -118.212 -11695.6 -153.964 -47.3277 -139.012 -13948 GPRESSURE: 2304400 117.408 -100.465 45.6884 -88.0972 409.638 -271.571 85.3421 -146.263 -1556.21 PRESSAVG: 2304400 563.655 -144.225 26.5972 -144.225 619.467 -42.8783 34.4901 -33.9974 -1211.44 GPRESSAVG: 2304400 552.944 -139.887 33.7064 -146.794 627.197 -35.3162 26.3819 -32.8217 -1204.39 ENERGY: 2304400 6455.6182 12233.6611 5030.5636 244.8046 -113318.1844 1037.5098 1.5236 0.0000 35118.8343 -53195.6692 307.6894 -88314.5035 -53014.7967 308.0307 -12664.2242 -343.0553 453716.6086 -9.4387 -8.0844 SMD 2304500 -18.1638 -6.04261 -17.6836 0 -0 5.77164 PRESSURE: 2304500 -12480.4 -121.186 85.3556 -121.186 -11925.7 175.475 93.6854 183.411 -13404.5 GPRESSURE: 2304500 317.832 -56.1255 -61.5364 -198.655 286.219 233.254 64.3599 91.2929 -1241.54 PRESSAVG: 2304500 527.395 -127.35 30.8043 -127.35 513.162 24.6497 40.5126 31.7915 -1001.23 GPRESSAVG: 2304500 547.023 -131.662 25.8584 -132.923 513.96 19.3949 42.1337 34.456 -1010.91 ENERGY: 2304500 6424.8553 12205.5093 5013.0434 255.1812 -113464.2502 1274.1099 1.6998 0.0000 35075.5435 -53214.3077 307.3101 -88289.8512 -53031.9136 308.1398 -12603.5172 -212.4964 454438.9945 13.1103 16.6901 SMD 2304600 -17.9935 -5.95027 -17.8762 0 -0 72.338 PRESSURE: 2304600 -11040.3 -89.4919 158.108 -89.4919 -11305.5 36.3256 159.292 45.7398 -12478.5 GPRESSURE: 2304600 1443.82 -131.049 165.614 -135.917 1316.17 -33.9809 36.7202 -18.2737 -216.451 PRESSAVG: 2304600 603.892 -124.72 -36.8647 -124.72 493.235 87.9837 -31.8134 96.6089 -1126.19 GPRESSAVG: 2304600 594.135 -119.998 -49.1615 -116.545 491.085 99.7441 -35.2662 86.2833 -1121.1 ENERGY: 2304600 6387.5046 12076.8956 5054.1093 242.9873 -113897.2537 1528.3664 1.2378 0.0000 35390.2767 -53215.8760 310.0676 -88606.1527 -53033.5164 308.2052 -11608.1391 847.8489 453236.7869 -9.6881 -11.9612 SMD 2304700 -18.6936 -6.12777 -17.8089 0 -0 48.591 PRESSURE: 2304700 -12005.6 -252.719 191.534 -252.719 -11807.1 -160.205 230.634 -171.117 -13184.1 GPRESSURE: 2304700 641.773 -134.039 -45.6632 -109.257 787.319 -126.422 130.983 -97.4177 -998.079 PRESSAVG: 2304700 632.472 -144.672 -34.221 -144.672 541.555 -42.436 -27.9627 -35.8499 -1170.34 GPRESSAVG: 2304700 617.327 -153.687 -17.945 -141.196 542.504 -60.17 -39.2906 -18.2976 -1175.21 ENERGY: 2304700 6351.5680 12335.0384 5006.4573 253.2467 -113582.8774 1190.5923 1.7766 0.0000 35194.3836 -53249.8145 308.3513 -88444.1981 -53061.8684 309.3982 -12332.2772 143.6709 452966.1798 1.2305 -5.1253 SMD 2304800 -18.3279 -6.20098 -17.8957 0 -0 78.4096 PRESSURE: 2304800 -12280.1 -551.267 144.151 -551.267 -11638.2 -204.755 149.033 -213.589 -13079.6 GPRESSURE: 2304800 471.064 -346.757 28.3831 -363.298 588.659 55.933 61.6636 -55.5588 -1069.18 PRESSAVG: 2304800 543.383 -160.573 -56.4071 -160.573 611.725 27.6393 -37.0777 17.2793 -1206.78 GPRESSAVG: 2304800 550.381 -145.929 -58.5512 -165.632 612.43 39.0286 -20.1214 8.09385 -1213.59 ENERGY: 2304800 6262.8439 12193.4506 5036.6682 256.7066 -113596.3399 1142.3205 0.8542 0.0000 35405.4169 -53298.0790 310.2002 -88703.4959 -53112.4687 309.4251 -12332.6251 -3.1524 454769.7505 -17.2245 -16.9276 SMD 2304900 -17.767 -5.79188 -17.6955 0 -0 8.51144 PRESSURE: 2304900 -11397.5 -189.789 -43.7268 -189.789 -11489.4 -203.43 -40.2813 -214.632 -12886.8 GPRESSURE: 2304900 809.976 79.2278 -6.43248 -66.6544 604.166 -63.5246 -37.0993 59.4256 -831.553 PRESSAVG: 2304900 546.313 -171.894 23.9039 -171.894 493.515 -101.613 25.6112 -115.494 -1033.82 GPRESSAVG: 2304900 540.974 -184.763 14.3202 -163.901 491.751 -115.544 26.1931 -104.454 -1032.01 ENERGY: 2304900 6390.3906 12099.0223 5027.2037 234.5311 -113719.3132 1344.0097 0.5922 0.0000 35362.1490 -53261.4146 309.8212 -88623.5636 -53077.4772 309.0923 -11924.5594 194.1962 453899.8627 2.0036 0.2397 SMD 2305000 -17.9377 -6.36234 -17.176 0 0 -172.323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2305000 -12206.2 -376.76 180.728 -376.76 -12042.8 211.162 190.174 195.338 -13333.9 GPRESSURE: 2305000 5.6902 -51.3467 121.142 -62.5013 368.075 348.202 131.487 169.517 -1084.54 PRESSAVG: 2305000 554.5 -79.0212 -2.36202 -79.0212 514.361 20.152 4.18821 7.30386 -1082.13 GPRESSAVG: 2305000 557.542 -69.2244 4.63804 -93.4051 521.147 25.0997 0.908359 -12.8859 -1085.13 TIMING: 2305000 CPU: 23988.4, 0.0233989/step Wall: 23988.4, 0.0233989/step, 32.1995 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2305000 6419.8177 12140.0074 5038.6255 252.2514 -113568.6511 1174.5012 0.9188 0.0000 35295.7058 -53246.8233 309.2390 -88542.5291 -53060.0727 308.8449 -12527.6086 -236.9259 454016.9944 -4.4226 -2.1467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2305000 WRITING COORDINATES TO DCD FILE AT STEP 2305000 WRITING COORDINATES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART VELOCITIES SMD 2305100 -18.4388 -6.45559 -17.2057 0 0 -162.326 PRESSURE: 2305100 -11781.2 -381.725 294.515 -381.725 -11724 -260.543 313.361 -272.2 -12477.4 GPRESSURE: 2305100 344.084 -147.083 154.999 -110.334 488.841 -87.2692 324.313 -170.132 -608.508 PRESSAVG: 2305100 470.551 -182.371 -0.075284 -182.371 467.505 11.5497 15.8466 -5.10233 -951.29 GPRESSAVG: 2305100 479.011 -180.522 -8.44686 -170.051 467.064 17.3818 11.9162 -10.6187 -938.008 ENERGY: 2305100 6452.5092 12205.8090 5069.4008 238.9653 -113541.5921 1103.2008 1.4677 0.0000 35275.0741 -53195.1652 309.0583 -88470.2393 -53008.2798 309.3895 -11994.2099 74.8059 454585.0190 -4.4114 2.6892 SMD 2305200 -18.6875 -6.24466 -17.935 0 -0 90.6721 PRESSURE: 2305200 -11788.1 -473.918 -354.329 -473.918 -12023.6 -26.9535 -334.22 -35.0095 -13404.1 GPRESSURE: 2305200 385.433 -157.315 -172.75 -145.435 717.353 -28.8111 -155.56 -25.7635 -1156.03 PRESSAVG: 2305200 466.872 -34.8841 6.24029 -34.8841 533.964 -18.2031 19.4038 -25.2256 -946.684 GPRESSAVG: 2305200 465.608 -41.0744 10.2143 -41.7359 530.792 -24.0109 21.3704 -14.6332 -948.431 ENERGY: 2305200 6376.4816 12124.5664 5038.9623 249.4744 -113654.7211 1088.2265 1.0942 0.0000 35558.5590 -53217.3567 311.5420 -88775.9157 -53023.4821 309.6841 -12405.2752 -17.7466 454550.2719 18.0507 15.9896 SMD 2305300 -18.366 -5.8929 -18.156 0 -0 167.108 PRESSURE: 2305300 -12341 -252.576 -129.991 -252.576 -11931.4 -88.8871 -120.083 -102.103 -13347.4 GPRESSURE: 2305300 189.158 -64.8835 -27.1725 -70.3694 417.384 128.9 -136.53 -130.352 -1243.64 PRESSAVG: 2305300 458.779 -128.096 118.118 -128.096 735.833 83.8801 130.875 77.2142 -1159.09 GPRESSAVG: 2305300 466.792 -129.297 117.234 -118.469 734.235 88.927 131.655 80.538 -1161.86 ENERGY: 2305300 6407.9853 12275.3276 4985.0667 242.7502 -113536.5944 1151.3567 1.5366 0.0000 35233.0084 -53239.5629 308.6897 -88472.5713 -53048.5647 309.6014 -12539.9431 -212.3655 456084.2598 11.8415 13.0568 SMD 2305400 -17.3466 -6.11063 -17.1624 0 0 -178.434 PRESSURE: 2305400 -11799.2 60.2754 88.5828 60.2754 -11622.8 235.164 99.7294 219.508 -13436.4 GPRESSURE: 2305400 688.197 -25.4884 167.629 -57.0079 667.56 157.309 105.428 31.1378 -1398.2 PRESSAVG: 2305400 491.755 -103.821 -7.17519 -103.821 628.5 148.171 3.4808 134.543 -1107.86 GPRESSAVG: 2305400 483.638 -107.464 -13.8662 -109.984 622.45 137.496 -4.99312 137.838 -1110.17 ENERGY: 2305400 6365.7110 12227.3862 4977.6298 249.9094 -113506.1479 1183.7318 1.8236 0.0000 35302.5670 -53197.3891 309.2991 -88499.9561 -53006.5599 309.3071 -12286.1114 -14.1466 455575.6559 4.1322 -1.3617 SMD 2305500 -16.7697 -6.59677 -17.0277 0 0 -225.551 PRESSURE: 2305500 -11853.8 -155.43 55.3351 -155.43 -11537.4 192.464 64.2959 185.176 -13490.4 GPRESSURE: 2305500 665.314 -41.1671 65.611 -77.295 808.514 6.44666 147.643 108.299 -1010.93 PRESSAVG: 2305500 437.374 -54.8882 52.1681 -54.8882 588.051 82.115 63.9502 70.9272 -1112.55 GPRESSAVG: 2305500 428.709 -54.2282 56.5017 -52.029 589.535 87.431 69.9003 64.6265 -1114.6 ENERGY: 2305500 6286.9866 12174.3448 5004.2450 247.7211 -113452.2370 1257.8517 1.5171 0.0000 35270.6006 -53208.9702 309.0191 -88479.5707 -53011.3173 308.9051 -12293.8931 154.2992 454787.7723 -29.0404 -32.1193 SMD 2305600 -17.1509 -6.62366 -17.2527 0 0 -147.731 PRESSURE: 2305600 -10967.1 -468.154 354.999 -468.154 -11765.4 147.324 359.57 133.259 -13137 GPRESSURE: 2305600 1259.7 -325.858 192.809 -382.416 295.567 119.634 18.4768 66.0427 -843.662 PRESSAVG: 2305600 536.235 -127.065 108.012 -127.065 635.025 198.017 114.087 188.449 -1224.31 GPRESSAVG: 2305600 539.875 -127.577 115.65 -128.529 633.073 204.504 117.968 190.7 -1216.4 ENERGY: 2305600 6505.6381 12180.3404 4980.8634 251.9931 -113463.4653 1250.3134 1.1122 0.0000 35070.4596 -53222.7451 307.2656 -88293.2047 -53043.3332 308.7337 -11956.4857 237.2024 453750.3798 -17.6832 -14.4824 SMD 2305700 -17.8005 -6.47816 -17.3254 0 0 -122.839 PRESSURE: 2305700 -11792.6 -176.185 60.6632 -176.185 -11477.6 220.775 66.3567 208.887 -12692.7 GPRESSURE: 2305700 474.326 -94.5897 -197.562 -44.4299 485.86 48.7667 -40.8372 114.003 -603.323 PRESSAVG: 2305700 424.129 -66.3764 111.113 -66.3764 586.993 134.932 117.164 120.904 -1086.45 GPRESSAVG: 2305700 428.599 -59.925 94.1269 -63.1671 587.603 141.041 114.11 120.275 -1085.02 ENERGY: 2305700 6398.6995 12153.2375 5033.7039 267.7003 -113585.8855 1194.5887 0.4625 0.0000 35298.1520 -53239.3411 309.2605 -88537.4931 -53054.9066 308.8701 -11987.6568 118.9547 454253.6637 -25.1108 -22.9394 SMD 2305800 -18.3048 -6.60535 -17.598 0 0 -28.4956 PRESSURE: 2305800 -12922.5 -244.868 179.47 -244.868 -12014.5 -41.1791 186.632 -41.3852 -13464.9 GPRESSURE: 2305800 -290.905 -26.1036 245.165 -86.1872 243.426 -57.6407 250.691 -176.662 -1319.5 PRESSAVG: 2305800 394.869 -158.447 37.3801 -158.447 650.861 109.081 44.4352 104.483 -958.95 GPRESSAVG: 2305800 399.288 -162.787 44.2299 -161.414 652.897 113.762 48.1013 104.457 -960.66 ENERGY: 2305800 6485.3891 12161.5622 5000.5595 256.5776 -113436.1818 1083.6954 0.3574 0.0000 35142.5759 -53305.4648 307.8974 -88448.0406 -53121.4974 309.0304 -12800.6394 -455.6585 455175.5873 28.9265 30.5085 SMD 2305900 -18.2454 -6.28421 -17.4862 0 0 -67.6757 PRESSURE: 2305900 -11789.7 -161.046 -73.9851 -161.046 -11335.2 6.40699 -62.4659 2.6112 -13094.3 GPRESSURE: 2305900 528.537 3.12519 64.339 35.7671 835.983 221.49 181.567 52.3731 -1038.9 PRESSAVG: 2305900 266.359 -154.873 47.4388 -154.873 668.725 207.908 56.7377 204.211 -1019.84 GPRESSAVG: 2305900 266.654 -157.045 54.5968 -148.179 678.708 204.013 67.904 208.33 -1020.34 ENERGY: 2305900 6384.5952 12340.4834 5018.0036 256.5185 -113820.5234 1362.0107 0.6448 0.0000 35209.3417 -53248.9255 308.4824 -88458.2672 -53067.8079 309.3261 -12073.0634 108.5409 454611.3431 -28.2526 -24.9918 SMD 2306000 -17.8324 -6.36553 -17.2613 0 0 -146.132 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2306000 -12084.9 -458.343 260.264 -458.343 -11308.2 -188.636 265.895 -197.333 -13034.5 GPRESSURE: 2306000 433.405 -313.578 219.476 -263.409 914.311 27.9402 224.51 89.2927 -915.905 PRESSAVG: 2306000 346.884 -179.915 96.3816 -179.915 639.293 74.4154 105.632 69.5033 -966.465 GPRESSAVG: 2306000 341.853 -164.486 102.135 -178.081 631.177 69.6868 92.2794 77.8281 -971.527 TIMING: 2306000 CPU: 24011.3, 0.0229182/step Wall: 24011.3, 0.0229182/step, 31.5316 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2306000 6441.0127 12059.8941 5020.5393 239.2310 -113588.9902 1252.0607 1.1347 0.0000 35310.4289 -53264.6888 309.3680 -88575.1178 -53072.8699 309.5218 -12142.5432 143.9373 453988.0486 6.5708 0.5010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2306000 WRITING COORDINATES TO DCD FILE AT STEP 2306000 WRITING COORDINATES TO RESTART FILE AT STEP 2306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2306000 FINISHED WRITING RESTART VELOCITIES SMD 2306100 -18.0701 -6.46097 -17.0772 0 0 -210.438 PRESSURE: 2306100 -12203.5 -1.92003 1.50853 -1.92003 -11345.4 58.2448 9.36784 53.4874 -12931.3 GPRESSURE: 2306100 651.968 40.6406 104.089 -111.871 820.003 151.689 31.2723 -51.7252 -546.308 PRESSAVG: 2306100 288.891 -102.136 39.4703 -102.136 739.673 179.48 48.2189 169.841 -1051 GPRESSAVG: 2306100 291.068 -103.257 33.4894 -102.7 734.531 179.328 41.3769 156.035 -1047.64 ENERGY: 2306100 6412.0894 12262.2436 5087.4515 240.5419 -113615.8801 1264.8840 0.6336 0.0000 35092.3126 -53255.7235 307.4570 -88348.0361 -53070.6831 308.4135 -12160.0588 308.5544 453720.6397 -7.4796 -7.3472 SMD 2306200 -18.4975 -6.69305 -17.5927 0 0 -31.7132 PRESSURE: 2306200 -12358.5 -340.919 -30.5597 -340.919 -11078.5 40.2387 -21.7834 42.3167 -13228.7 GPRESSURE: 2306200 129.286 -98.488 -119.692 -142.587 888.309 149.563 0.207215 332.822 -1266.45 PRESSAVG: 2306200 377.887 -135.717 79.5695 -135.717 738.546 127.652 86.7162 126.09 -1215.89 GPRESSAVG: 2306200 385.7 -142.882 78.4057 -147.867 732.694 118.326 77.1741 125.913 -1207.57 ENERGY: 2306200 6457.7536 12291.8972 5031.6247 245.7245 -113556.9784 1162.4836 1.3711 0.0000 35190.2747 -53175.8490 308.3153 -88366.1237 -52991.6275 308.7313 -12221.9006 -82.9510 453296.5226 -33.1518 -29.7261 SMD 2306300 -18.796 -6.60931 -18.0063 0 -0 111.62 PRESSURE: 2306300 -12407.4 -300.652 189.394 -300.652 -11675.2 -109.244 196.433 -112.877 -13498.5 GPRESSURE: 2306300 97.0449 46.0229 104.365 -45.3203 416.754 105.649 248.797 282.596 -1501.68 PRESSAVG: 2306300 418.449 -120.33 18.8223 -120.33 701.017 119.076 40.4674 112.553 -1120.77 GPRESSAVG: 2306300 410.029 -123.481 29.3218 -106.513 706.268 119.664 57.918 123.101 -1124.78 ENERGY: 2306300 6428.5427 12126.1857 4993.7100 240.9131 -113450.1725 997.8284 1.1202 0.0000 35427.2739 -53234.5985 310.3917 -88661.8724 -53041.9684 308.9365 -12527.0606 -329.2934 455375.9233 -0.4333 -2.8283 SMD 2306400 -18.1499 -6.35637 -18.2196 0 -0 185.374 PRESSURE: 2306400 -12035.2 -102.044 -137.995 -102.044 -11611.7 294.222 -133.166 293.785 -13299 GPRESSURE: 2306400 433.108 101.885 -141.308 52.9159 412.527 198.756 -41.4451 390.058 -1221.68 PRESSAVG: 2306400 404.362 -113.407 82.6235 -113.407 718.338 171.101 85.3665 165.772 -1131.31 GPRESSAVG: 2306400 410.543 -114.665 71.8318 -108.617 726.721 173.095 85.8095 153.623 -1136.39 ENERGY: 2306400 6401.1430 12221.8994 4984.9643 237.2155 -113489.1320 1145.6256 2.1037 0.0000 35263.6483 -53232.5323 308.9582 -88496.1806 -53045.5809 309.2608 -12315.2808 -125.3489 455327.9365 -2.8692 0.2923 SMD 2306500 -18.3037 -6.33591 -17.5856 0 0 -35.2211 PRESSURE: 2306500 -11366 -313.376 -450.468 -313.376 -11235.6 124.791 -439.952 131.393 -12693 GPRESSURE: 2306500 1020.24 57.5458 -259.645 57.1711 764.201 302.218 -180.416 142.232 -794.574 PRESSAVG: 2306500 422.972 -5.96935 -39.603 -5.96935 709.214 75.0241 -30.4963 80.2384 -1199 GPRESSAVG: 2306500 428.007 -1.47579 -42.9456 -14.0573 706.776 68.6302 -36.0336 87.598 -1199.97 ENERGY: 2306500 6390.4629 12193.2402 5063.0395 228.2807 -113844.1833 1664.3948 1.7305 0.0000 35101.8309 -53201.2038 307.5404 -88303.0348 -53018.2672 309.3705 -11764.8826 329.9552 455540.0602 -22.2725 -21.7298 SMD 2306600 -18.6363 -6.21428 -17.2992 0 0 -135.05 PRESSURE: 2306600 -12071.4 -208.438 -343.402 -208.438 -11304.1 228.159 -334.433 227.212 -13382.9 GPRESSURE: 2306600 376.852 27.0069 -21.802 -131.786 849.769 62.9134 8.26702 183.265 -1214.04 PRESSAVG: 2306600 521.859 -99.7104 -106.7 -99.7104 711.159 89.8591 -94.4005 94.8089 -1170.49 GPRESSAVG: 2306600 503.322 -106.78 -95.2627 -100.295 710.243 96.2803 -94.6627 97.9242 -1166.51 ENERGY: 2306600 6468.1561 12274.5743 4967.9933 248.3280 -113627.5673 1296.3916 0.8095 0.0000 35254.0310 -53117.2834 308.8739 -88371.3145 -52930.5240 308.9950 -12252.8242 4.1948 456305.6270 20.8419 15.6858 SMD 2306700 -18.5202 -6.02434 -17.3683 0 0 -111.394 PRESSURE: 2306700 -11830.1 -209.391 -532.359 -209.391 -11757.5 286.239 -523.98 293.973 -13631.3 GPRESSURE: 2306700 777.68 -322.446 -367.863 -364.493 845.024 234.382 -267.937 27.3511 -1386.36 PRESSAVG: 2306700 376.251 -37.5274 -94.4383 -37.5274 721.987 84.9673 -80.5146 82.6246 -1136.73 GPRESSAVG: 2306700 380.304 -35.4542 -101.378 -44.9466 718.089 92.9666 -65.723 70.6967 -1137.3 ENERGY: 2306700 6494.0755 12252.8759 5007.7022 233.6615 -113647.9561 1427.2734 1.7719 0.0000 35168.3096 -53062.2861 308.1229 -88230.5957 -52877.0222 309.1347 -12406.2996 78.7806 456111.7007 -12.8296 -12.9681 SMD 2306800 -18.1604 -5.77238 -17.8786 0 -0 65.5087 PRESSURE: 2306800 -11443.1 -117.066 -47.6024 -117.066 -11058 259.527 -40.0176 266.808 -12518.9 GPRESSURE: 2306800 532.582 -135.314 63.4164 -58.4712 1071.34 143.241 -101.368 260.975 -706.855 PRESSAVG: 2306800 459.302 72.353 -104.938 72.353 715.936 74.2039 -94.0826 83.7419 -1235.11 GPRESSAVG: 2306800 462.37 76.2548 -104.674 71.9532 716.247 69.3312 -101.942 92.4745 -1241.1 ENERGY: 2306800 6396.5043 12413.8301 5006.3986 240.2462 -113489.2942 1360.5261 1.2757 0.0000 35061.9442 -53008.5690 307.1909 -88070.5132 -52825.3117 308.8964 -11673.3499 299.0214 456220.5426 -19.9576 -20.8288 SMD 2306900 -18.1775 -5.60485 -18.2838 0 -0 205.942 PRESSURE: 2306900 -11746.1 150.512 -140.033 150.512 -11663.1 -4.72882 -125.506 -4.85394 -13536.4 GPRESSURE: 2306900 288.733 -18.3294 -76.4943 57.6904 690.411 -113.107 104.915 -117.303 -1219.56 PRESSAVG: 2306900 373.704 30.1513 59.6442 30.1513 653.28 55.2194 72.7996 58.4357 -1000.29 GPRESSAVG: 2306900 382.62 32.6755 57.212 32.2396 653.298 59.7991 74.6844 59.7894 -1000.5 ENERGY: 2306900 6471.7327 12236.7670 5007.0270 254.3748 -113352.3097 1211.9511 2.0657 0.0000 35160.1254 -53008.2662 308.0512 -88168.3915 -52826.9870 309.5139 -12315.1817 -80.1371 456655.0745 8.8966 11.8042 SMD 2307000 -18.4441 -5.64435 -18.0402 0 -0 120.949 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2307000 -11593.6 188.836 161.981 188.836 -11706.9 121.357 183.606 105.88 -12946.3 GPRESSURE: 2307000 678.573 -41.0821 162.48 -162.138 839.919 -14.2355 443.973 40.6624 -814.442 PRESSAVG: 2307000 370.318 51.8147 49.4906 51.8147 721.93 62.4812 62.0578 58.2121 -1153.97 GPRESSAVG: 2307000 367.477 41.1765 50.2822 40.2543 716.936 61.6787 58.0145 51.4829 -1141.52 TIMING: 2307000 CPU: 24034.4, 0.0230244/step Wall: 24034.4, 0.0230244/step, 31.6714 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2307000 6510.2425 12228.8834 4972.7343 237.4367 -113767.2032 1473.6293 1.2607 0.0000 35395.2397 -52947.7766 310.1111 -88343.0163 -52758.3197 309.5483 -12082.2329 234.6836 455496.5557 -20.5744 -19.0344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2307000 WRITING COORDINATES TO DCD FILE AT STEP 2307000 WRITING COORDINATES TO RESTART FILE AT STEP 2307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2307000 FINISHED WRITING RESTART VELOCITIES SMD 2307100 -18.4424 -6.00234 -18.119 0 -0 147.988 PRESSURE: 2307100 -12172.1 214.466 152.993 214.466 -11678.5 199.434 157.033 189.866 -13741.8 GPRESSURE: 2307100 212.242 141.575 95.7228 29.751 464.821 146.963 292.824 118.927 -1551.25 PRESSAVG: 2307100 447.831 -33.477 92.1169 -33.477 667.142 57.9766 102.027 44.6246 -1136.78 GPRESSAVG: 2307100 447.858 -30.7374 102.437 -15.1155 675.745 56.1281 108.971 47.1507 -1142.54 ENERGY: 2307100 6511.7406 12238.1843 4960.0949 263.5978 -113363.1581 1187.6205 1.1322 0.0000 35243.9871 -52956.8006 308.7859 -88200.7878 -52774.3643 310.5259 -12530.7941 -291.3954 455744.2491 -7.2680 -6.3125 SMD 2307200 -18.4769 -6.43033 -17.8611 0 -0 58.0427 PRESSURE: 2307200 -12790.8 -129.779 71.811 -129.779 -11314 -129.7 81.2945 -142.759 -13727 GPRESSURE: 2307200 34.9978 -180.053 132.271 -84.3422 425.659 44.7967 217.657 -74.9014 -1881.22 PRESSAVG: 2307200 479.322 -29.6577 62.3842 -29.6577 698.485 137.865 64.3527 125.034 -1087.06 GPRESSAVG: 2307200 468.393 -27.1206 55.3463 -26.5039 688.528 148.526 66.0987 126.83 -1091.19 ENERGY: 2307200 6502.2231 12345.6716 4995.8343 267.1090 -112985.2914 1019.6433 1.3711 0.0000 34994.0691 -52859.3698 306.5963 -87853.4389 -52681.9730 309.8386 -12610.6087 -473.5222 456545.2991 30.2483 21.9100 LDB: ============= START OF LOAD BALANCING ============== 24046.6 LDB: ============== END OF LOAD BALANCING =============== 24046.6 SMD 2307300 -18.2609 -6.29627 -17.5257 0 0 -58.8038 PRESSURE: 2307300 -11727.7 -466.556 400.802 -466.556 -10914.5 -103.115 418.07 -109.539 -13071.6 GPRESSURE: 2307300 908.256 -427.668 175.566 -302.374 898.312 42.1481 374.894 60.0214 -951.238 PRESSAVG: 2307300 493.809 -123.984 160.043 -123.984 589.891 114.921 174.256 104.694 -1130.12 GPRESSAVG: 2307300 504.561 -126.886 163.262 -128.872 587.225 108.317 153.919 108.863 -1127.39 ENERGY: 2307300 6384.9451 12276.0336 5029.8693 233.9444 -113531.2257 1400.4204 1.7101 0.0000 35320.6471 -52883.6556 309.4575 -88204.3027 -52690.6761 309.5709 -11904.6043 285.1102 455758.2337 -15.4730 -11.8674 LDB: ============= START OF LOAD BALANCING ============== 24048.9 LDB: TIME 24048.9 LOAD: AVG 1.51573 MAX 1.53657 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23213 LDB: TIME 24048.9 LOAD: AVG 1.51573 MAX 1.53657 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23213 LDB: ============== END OF LOAD BALANCING =============== 24048.9 SMD 2307400 -17.762 -5.99911 -17.6162 0 0 -27.7206 PRESSURE: 2307400 -12129.1 -202.968 71.6596 -202.968 -11387.3 21.5475 78.1889 17.2767 -12949.2 GPRESSURE: 2307400 112.583 -194.654 165.617 -145.253 367.782 -1.40058 138.299 -69.7528 -1197.17 PRESSAVG: 2307400 387.1 -92.7613 111.178 -92.7613 761.264 185.421 121.429 177.782 -1152.24 GPRESSAVG: 2307400 388.541 -77.5944 101.879 -95.3845 762.084 180.984 136.788 179.337 -1158.53 ENERGY: 2307400 6413.9788 12221.9094 5020.0579 239.4574 -113037.4693 973.9680 0.8408 0.0000 35309.4837 -52857.7733 309.3597 -88167.2570 -52668.3450 310.2574 -12155.1977 -238.9364 455760.3322 -1.2911 -2.6359 SMD 2307500 -18.0251 -5.92835 -17.9126 0 -0 74.885 PRESSURE: 2307500 -11755.4 187.056 -5.15476 187.056 -11983.6 -37.1996 -1.22166 -40.6185 -12897.4 GPRESSURE: 2307500 451.968 255.51 132.174 301.241 583.504 18.8977 -36.9671 -76.6144 -878.963 PRESSAVG: 2307500 504.599 4.47945 76.8203 4.47945 633.805 93.8281 80.209 89.7303 -1092.77 GPRESSAVG: 2307500 498.719 -4.82622 71.0469 7.24287 651.639 82.9027 74.5167 87.5624 -1089.56 ENERGY: 2307500 6404.4513 12291.7214 5013.1754 255.8674 -113283.7123 1141.9405 0.6023 0.0000 35338.2059 -52837.7481 309.6114 -88175.9540 -52652.7643 309.7531 -12212.1322 52.1696 454526.2350 15.2127 20.2660 SMD 2307600 -18.2965 -5.52127 -18.1063 0 -0 141.83 PRESSURE: 2307600 -11811.5 -546.1 296.526 -546.1 -11887 -247.754 297.838 -244.166 -13251.2 GPRESSURE: 2307600 656.312 -416.769 301.239 -228.977 426.86 57.1477 119.393 41.2207 -1057.46 PRESSAVG: 2307600 523.706 -119.918 104.913 -119.918 614.816 56.0687 107.842 55.5373 -1170.66 GPRESSAVG: 2307600 521.84 -123.097 117.501 -125.99 617.521 71.2487 102.084 60.7817 -1164.31 ENERGY: 2307600 6408.1535 12396.1703 5021.5035 237.8362 -113251.5846 1049.8456 0.3894 0.0000 35339.8846 -52797.8016 309.6261 -88137.6861 -52609.9415 310.4322 -12316.5713 8.5711 453710.7302 -10.7112 -8.3163 SMD 2307700 -18.214 -5.28847 -18.2735 0 -0 199.565 PRESSURE: 2307700 -11699.7 18.7982 -106.899 18.7982 -11648.4 98.3592 -96.2522 87.552 -13323.2 GPRESSURE: 2307700 889.191 144.591 67.9674 77.0036 644.893 178.273 -236.702 40.9008 -1083.75 PRESSAVG: 2307700 554.23 -100.943 20.0209 -100.943 516.347 2.51028 23.8188 -0.858088 -1144.6 GPRESSAVG: 2307700 557.754 -100.683 20.9365 -96.2688 499.546 1.93102 32.74 -5.38964 -1147.72 ENERGY: 2307700 6367.7902 12218.5130 4978.7152 250.4490 -113048.3291 1047.8811 0.4387 0.0000 35411.3145 -52773.2273 310.2519 -88184.5418 -52589.8905 310.0859 -12223.7709 150.1113 454345.4045 -24.6734 -30.1400 SMD 2307800 -18.0693 -5.48636 -17.6795 0 0 -7.1074 PRESSURE: 2307800 -11821.8 -30.4395 84.1431 -30.4395 -11811.8 -213.933 88.3153 -215.887 -13321.7 GPRESSURE: 2307800 757.609 16.7207 141.376 -51.673 733.122 29.3456 303.623 10.8337 -1078.04 PRESSAVG: 2307800 618.938 32.8961 -21.3002 32.8961 517.709 141.535 -11.5221 134.284 -1065.03 GPRESSAVG: 2307800 615.817 33.7528 -29.9431 30.3845 525.073 138.925 -7.09347 134.343 -1067.93 ENERGY: 2307800 6365.4030 12329.7216 5002.5463 256.8498 -113179.8552 1008.8451 0.3962 0.0000 35373.3954 -52842.6977 309.9197 -88216.0932 -52652.3292 310.2402 -12318.4470 137.5620 454831.1489 23.8722 24.3183 SMD 2307900 -18.4577 -6.23463 -17.3116 0 0 -135.291 PRESSURE: 2307900 -11965.3 -18.1099 -232.853 -18.1099 -11512.1 -237.026 -224.813 -242.57 -13238.3 GPRESSURE: 2307900 403.4 -153.053 36.1974 -38.8962 744.261 -104.698 41.6634 -128.224 -1073.59 PRESSAVG: 2307900 576.966 65.9503 54.7233 65.9503 531.708 94.7807 59.0898 90.4458 -1164.6 GPRESSAVG: 2307900 574.506 58.2972 73.3594 62.8345 534.005 99.362 51.2002 86.7688 -1161.22 ENERGY: 2307900 6360.0512 12240.4795 5005.0016 236.2008 -113412.0751 1278.2136 0.7502 0.0000 35431.5195 -52859.8586 310.4289 -88291.3782 -52672.4470 310.0172 -12238.5412 24.6909 453974.3547 -18.6422 -17.5702 SMD 2308000 -18.5504 -6.03839 -17.3709 0 0 -115.018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2308000 -12034.5 71.4172 -0.347416 71.4172 -11871.6 307.585 8.41395 305.743 -13258.5 GPRESSURE: 2308000 332.067 4.93217 13.8537 27.3709 361.705 407.47 28.1627 182.664 -1230.53 PRESSAVG: 2308000 572.393 -67.639 17.1277 -67.639 528.918 82.7667 31.968 74.7746 -1159.44 GPRESSAVG: 2308000 564.312 -67.1957 9.12243 -56.0948 535.718 79.8647 46.1569 78.372 -1169.14 TIMING: 2308000 CPU: 24057.3, 0.0229645/step Wall: 24057.3, 0.0229645/step, 31.5826 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2308000 6362.1883 12293.1736 5048.2390 253.9577 -113135.4336 1063.4188 1.4228 0.0000 35283.8224 -52829.2110 309.1349 -88113.0335 -52642.2548 310.4262 -12388.1926 -178.9205 454986.9694 -19.3753 -23.0367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2308000 WRITING COORDINATES TO DCD FILE AT STEP 2308000 WRITING COORDINATES TO RESTART FILE AT STEP 2308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2308000 FINISHED WRITING RESTART VELOCITIES SMD 2308100 -18.0502 -6.07281 -17.837 0 -0 46.5382 PRESSURE: 2308100 -12035.7 -0.597648 -68.364 -0.597648 -11717.4 12.7129 -65.8621 11.8441 -13215.1 GPRESSURE: 2308100 616.92 -42.574 -72.1285 11.6318 590.341 -75.9363 -60.6515 26.0408 -1154 PRESSAVG: 2308100 645.195 33.048 62.5152 33.048 602.495 32.12 67.5567 34.0353 -1221.86 GPRESSAVG: 2308100 643.616 30.3947 50.4704 29.1024 598.75 29.752 55.1497 41.6958 -1214.96 ENERGY: 2308100 6385.2657 12318.2739 5014.8296 267.5193 -113317.4075 1160.2765 0.9376 0.0000 35293.2030 -52877.1018 309.2171 -88170.3048 -52689.2992 309.8921 -12322.7007 17.7522 454689.6534 8.6112 9.1342 SMD 2308200 -18.1194 -6.15425 -18.2463 0 -0 188.397 PRESSURE: 2308200 -11978.7 239.704 -119.251 239.704 -11720.9 -64.1657 -119.603 -74.8886 -12920.3 GPRESSURE: 2308200 347.372 198.754 59.4598 44.947 492.444 11.1639 38.7932 -15.8367 -1102.52 PRESSAVG: 2308200 468.837 36.3552 -12.7711 36.3552 581.493 116.167 -10.2924 110.106 -1125.24 GPRESSAVG: 2308200 476.48 50.8981 -7.62048 25.4907 567.029 121.223 0.874197 98.4449 -1122.79 ENERGY: 2308200 6452.3483 12241.6955 5003.4375 235.4537 -113135.7677 1069.9629 1.7085 0.0000 35247.2848 -52883.8766 308.8148 -88131.1613 -52701.6931 309.6749 -12206.6486 -87.5694 455313.8619 -24.9702 -26.4283 SMD 2308300 -18.5147 -6.01958 -17.75 0 -0 15.6197 PRESSURE: 2308300 -11611.7 -180.216 38.0316 -180.216 -11595.6 258.776 45.8499 251.179 -12497.3 GPRESSURE: 2308300 606.447 -90.8744 108.494 -26.4243 611.859 195.605 192.839 201.448 -741.845 PRESSAVG: 2308300 501.318 -67.6735 10.4974 -67.6735 595.45 89.8054 26.2512 72.0421 -1046.06 GPRESSAVG: 2308300 502.267 -63.0534 11.3812 -61.6077 605.667 89.9904 18.6186 70.3584 -1050.25 ENERGY: 2308300 6440.7191 12276.4618 5027.3163 250.9673 -113066.1662 1074.4831 2.0074 0.0000 34947.7969 -53046.4144 306.1909 -87994.2113 -52867.4851 308.6922 -11901.5417 158.8206 455444.8119 16.9035 19.2277 SMD 2308400 -18.1706 -6.27274 -17.083 0 0 -216.43 PRESSURE: 2308400 -11916.6 -146.583 -115.079 -146.583 -11845 75.5896 -110.118 80.5265 -13228.8 GPRESSURE: 2308400 576.16 84.2765 -94.9556 48.788 596.191 98.7003 -199.566 38.0687 -1211.44 PRESSAVG: 2308400 492.913 -21.8424 37.4003 -21.8424 623.727 65.4163 42.2285 66.8366 -1185.02 GPRESSAVG: 2308400 497.703 -33.5782 38.8808 -13.8736 625.88 65.1693 43.146 69.3264 -1178.64 ENERGY: 2308400 6408.0453 12337.7540 5031.8925 254.5998 -113508.5610 1261.7287 1.0013 0.0000 35260.4626 -52953.0768 308.9302 -88213.5394 -52758.1305 309.2781 -12330.1435 -13.0312 455534.6309 -22.7938 -18.3518 SMD 2308500 -18.0231 -6.27888 -17.2656 0 0 -153.332 PRESSURE: 2308500 -11670.1 -250.689 260.388 -250.689 -11476.9 126.633 269.097 132.67 -12330 GPRESSURE: 2308500 863.163 -159.816 188.57 -46.1663 915.791 140.05 262.689 130.093 -545.031 PRESSAVG: 2308500 511.063 -45.013 19.7362 -45.013 529.408 89.2491 27.6665 93.591 -1056.93 GPRESSAVG: 2308500 503.817 -40.8245 21.4496 -48.0898 527.975 88.8884 29.1164 97.5764 -1062.59 ENERGY: 2308500 6408.3722 12142.3385 5053.5663 243.8091 -113346.4397 1309.7827 1.4388 0.0000 35178.5612 -53008.5707 308.2127 -88187.1320 -52818.8779 309.2233 -11825.6601 411.3075 455859.4833 -5.4875 -10.2666 SMD 2308600 -18.3475 -5.62336 -17.3478 0 0 -125.13 PRESSURE: 2308600 -11988.3 -73.1786 142.797 -73.1786 -11725.4 178.326 159.088 172.411 -12645.8 GPRESSURE: 2308600 406.61 260.941 56.3229 101.478 286.304 352.658 61.6364 246.296 -613.825 PRESSAVG: 2308600 433.171 -28.2617 52.9763 -28.2617 515.276 94.5839 63.8045 99.3118 -1018.38 GPRESSAVG: 2308600 444.874 -40.405 47.0503 -21.1011 506.35 94.7064 58.4099 97.5252 -1018.24 ENERGY: 2308600 6409.8114 12207.9231 5022.7494 251.3714 -113406.8217 1309.3444 0.9934 0.0000 35267.1915 -52937.4372 308.9892 -88204.6287 -52753.7475 309.1301 -12119.8102 26.3630 454775.7370 -23.3118 -22.3391 SMD 2308700 -18.2098 -5.73601 -17.6635 0 0 -15.8052 PRESSURE: 2308700 -11915.7 40.345 293.256 40.345 -11963.7 85.6986 296.094 81.3545 -12318.3 GPRESSURE: 2308700 284.813 117.917 231.969 122.609 341.679 -52.4474 76.358 63.0932 -377.297 PRESSAVG: 2308700 505.143 9.73083 44.8728 9.73083 587.048 128.379 51.9654 127.024 -1103.87 GPRESSAVG: 2308700 500.747 22.4813 55.7228 -11.116 599.779 124.976 41.3875 127.758 -1105.34 ENERGY: 2308700 6526.6977 12261.7266 5027.9532 268.7205 -113433.4217 1239.2629 2.0739 0.0000 35137.4109 -52969.5759 307.8521 -88106.9868 -52786.4896 309.3415 -12065.9061 83.0651 455814.6272 -3.8936 -1.6049 SMD 2308800 -18.082 -5.91359 -17.5574 0 0 -52.9993 PRESSURE: 2308800 -12047.5 206.324 -10.5381 206.324 -11606.9 229.765 -7.51711 221.424 -12783.5 GPRESSURE: 2308800 262.978 95.8525 -71.4329 162.505 603.496 204.903 -99.8821 235.212 -750.905 PRESSAVG: 2308800 382.888 -50.3414 66.1059 -50.3414 527.548 87.6214 69.831 79.6471 -907.839 GPRESSAVG: 2308800 381.888 -56.2569 57.3305 -38.2458 521.549 82.2561 92.9155 83.9421 -906.596 ENERGY: 2308800 6384.8148 12300.6888 5008.9164 237.5657 -113631.3601 1300.5019 2.1556 0.0000 35279.5401 -53117.1769 309.0974 -88396.7171 -52928.7624 309.3293 -12145.9664 38.5229 457024.2623 0.8658 -1.0528 SMD 2308900 -17.7778 -6.12488 -17.2431 0 0 -162.535 PRESSURE: 2308900 -12119.4 -345.345 114.75 -345.345 -11429.9 69.0767 123.914 62.9039 -13311.6 GPRESSURE: 2308900 258.545 -334.627 285.098 -353.414 601.956 144.143 117.04 22.1152 -1153.77 PRESSAVG: 2308900 266.189 -123.388 56.1168 -123.388 638.351 125.821 61.7975 118.504 -915.1 GPRESSAVG: 2308900 259.809 -116.383 59.1867 -123.876 637.079 128.066 57.0343 110.749 -912.219 ENERGY: 2308900 6391.2276 12157.0757 4968.9019 227.4538 -113588.9644 1345.1256 1.6683 0.0000 35357.0584 -53140.4532 309.7766 -88497.5115 -52951.7180 309.1062 -12286.9724 -97.7558 456558.2387 -3.5198 -5.1104 SMD 2309000 -18.2972 -6.15422 -17.2964 0 0 -144.392 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2309000 -12305.1 -62.2374 -6.62215 -62.2374 -11454.9 176.504 1.21286 179.822 -13007.4 GPRESSURE: 2309000 293.009 -143.833 -52.7357 80.7264 651.989 194.296 24.9565 78.2598 -1044.03 PRESSAVG: 2309000 296.793 -208.883 169.036 -208.883 583.556 105.164 178.923 103.697 -855.366 GPRESSAVG: 2309000 308.9 -213.174 163.372 -200.352 583.794 109.219 172.78 109.519 -857.802 TIMING: 2309000 CPU: 24080.2, 0.0228957/step Wall: 24080.2, 0.0228957/step, 31.4816 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2309000 6360.8503 12261.1002 4999.6150 229.5407 -113433.4005 1211.6425 0.9012 0.0000 35237.2302 -53132.5204 308.7267 -88369.7506 -52941.4974 309.1988 -12255.8221 -33.0096 456506.8958 8.3276 11.6310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2309000 WRITING COORDINATES TO DCD FILE AT STEP 2309000 WRITING COORDINATES TO RESTART FILE AT STEP 2309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2309000 FINISHED WRITING RESTART VELOCITIES SMD 2309100 -18.617 -6.2211 -18.0319 0 -0 110.797 PRESSURE: 2309100 -12035.3 -187.719 95.2151 -187.719 -11608 213.166 98.0257 217.077 -12775.3 GPRESSURE: 2309100 533.014 -40.2759 41.5389 -149.071 1000.2 248.492 -158.509 139.39 -918.483 PRESSAVG: 2309100 396.62 -144.354 45.9118 -144.354 616.675 79.4023 58.0386 80.205 -1016.16 GPRESSAVG: 2309100 385.761 -136.639 42.3759 -153.384 621.452 77.1451 63.0986 74.919 -1014.41 ENERGY: 2309100 6391.6579 12258.7503 4983.9861 247.7624 -113554.8714 1421.4956 0.8851 0.0000 35091.4177 -53158.9163 307.4492 -88250.3339 -52964.3249 308.7810 -12139.5226 204.9113 456143.0709 -0.9549 -2.4004 SMD 2309200 -18.498 -6.35027 -18.2958 0 -0 202.128 PRESSURE: 2309200 -11626 -228.043 208.426 -228.043 -11523.9 18.1148 206.075 20.2985 -12896.4 GPRESSURE: 2309200 650.231 -333.433 113.253 -291.962 774.567 32.1867 112.052 71.2741 -782.469 PRESSAVG: 2309200 342.228 -184.133 -10.3131 -184.133 636.634 -5.25008 -11.229 -1.18819 -1044.65 GPRESSAVG: 2309200 345.543 -193.402 -1.54579 -187.541 634.462 -15.4841 -19.8069 2.90822 -1049.51 ENERGY: 2309200 6417.9886 12249.5982 5006.8937 232.8911 -113388.9710 1245.8974 1.8872 0.0000 35071.2045 -53162.6104 307.2721 -88233.8149 -52976.9458 308.7542 -12015.4409 214.1095 456943.5939 -21.9300 -23.1681 SMD 2309300 -18.5463 -6.51798 -18.2829 0 -0 197.29 PRESSURE: 2309300 -11628 -53.1209 96.7429 -53.1209 -11640.4 166.356 87.007 163.07 -12845.3 GPRESSURE: 2309300 449.625 140.701 160.895 13.9633 514.67 147.268 130.418 159.469 -855.424 PRESSAVG: 2309300 465.239 -67.2846 89.4709 -67.2846 568.905 46.19 82.6864 45.5558 -1045.31 GPRESSAVG: 2309300 453.045 -60.1475 82.8023 -67.2601 568.195 58.0728 91.7845 40.6613 -1036.31 ENERGY: 2309300 6475.4799 12139.8868 5005.5457 254.8898 -113427.8796 1117.4947 1.4131 0.0000 35209.4112 -53223.7583 308.4830 -88433.1695 -53046.0500 309.1877 -12037.8955 36.2905 456247.9737 -3.7237 -5.0216 SMD 2309400 -18.2294 -6.12579 -17.6875 0 0 -9.89084 PRESSURE: 2309400 -11632.7 -358.817 -26.5193 -358.817 -11919 245.592 -30.1156 237.571 -13314.1 GPRESSURE: 2309400 340.637 -29.5224 -27.2398 -147.156 276.302 110.959 -5.70974 287.498 -1251.69 PRESSAVG: 2309400 552.08 -101.32 105.989 -101.32 594.701 13.9896 99.6359 12.0574 -1217.48 GPRESSAVG: 2309400 554.219 -103.41 111.947 -94.2036 588.274 7.95729 99.75 8.90227 -1216.99 ENERGY: 2309400 6431.1743 12264.8724 5042.1784 238.0040 -113214.9718 1065.0046 0.9527 0.0000 34933.9945 -53238.7910 306.0699 -88172.7854 -53056.1973 307.5387 -12288.5983 -211.5837 457580.6598 -23.5652 -24.8328 SMD 2309500 -17.9496 -5.95531 -17.6352 0 0 -28.4175 PRESSURE: 2309500 -11993.5 -475.675 111.918 -475.675 -11288.3 -17.1286 107.969 -10.6548 -13174.7 GPRESSURE: 2309500 210.92 -302.542 78.4295 -389.941 842.854 -63.5109 112.971 -36.4861 -985.154 PRESSAVG: 2309500 380.704 -108.301 42.7647 -108.301 771.79 72.7294 38.0371 72.0088 -1069.9 GPRESSAVG: 2309500 388.839 -108.764 45.0131 -115.741 767.532 81.2708 30.3315 73.5449 -1072.49 ENERGY: 2309500 6461.7081 12118.3055 4982.4232 253.6539 -113446.1755 1180.3245 2.0994 0.0000 35252.2330 -53195.4278 308.8581 -88447.6608 -53010.9837 308.0615 -12152.1345 22.8735 456850.6176 27.5320 27.9602 SMD 2309600 -18.6185 -6.04763 -17.8953 0 -0 61.606 PRESSURE: 2309600 -11562.3 -313.765 -201.552 -313.765 -11893.9 279.29 -191.309 279.779 -13483.1 GPRESSURE: 2309600 291.259 -197.372 27.2425 -222.921 493.73 235.627 2.77639 -10.1447 -1282.16 PRESSAVG: 2309600 437.744 -75.3009 -47.1342 -75.3009 638.033 70.1285 -46.5088 78.5108 -1104.08 GPRESSAVG: 2309600 440.288 -67.698 -46.2901 -85.4671 642.998 69.2681 -45.2385 79.4803 -1106.94 ENERGY: 2309600 6369.2729 12194.1917 5029.9756 238.9179 -113187.1068 1178.5058 2.9964 0.0000 34984.9219 -53188.3247 306.5161 -88173.2466 -53001.5468 308.3512 -12313.1097 -165.7250 457720.1201 -9.4351 -7.8834 SMD 2309700 -18.4391 -5.9911 -18.1737 0 -0 157.959 PRESSURE: 2309700 -11190.1 -93.1978 -300.877 -93.1978 -11619.7 306.668 -305.844 299.075 -13307.9 GPRESSURE: 2309700 696.119 52.365 -208.358 80.9541 597.944 6.75119 -185.098 120.357 -1065.08 PRESSAVG: 2309700 511.454 -58.5011 50.051 -58.5011 579.427 21.2629 49.6493 17.2679 -1142.86 GPRESSAVG: 2309700 499.176 -67.9633 43.0124 -33.9253 586.135 19.114 52.875 14.4529 -1138.49 ENERGY: 2309700 6401.7790 12198.4171 5017.2497 263.8573 -113128.4967 990.7394 2.6822 0.0000 34971.1120 -53282.6601 306.3951 -88253.7721 -53098.3870 308.1547 -12039.2698 76.3275 456052.6899 -17.3253 -17.7271 SMD 2309800 -18.2816 -6.04644 -18.1038 0 -0 133.324 PRESSURE: 2309800 -12061.5 37.211 -175.386 37.211 -12301.6 32.1567 -173.971 29.2103 -13511 GPRESSURE: 2309800 472.985 14.3304 -95.3347 249.533 144.631 -121.431 -61.9233 -1.14593 -1360.58 PRESSAVG: 2309800 540.18 -108.748 -59.9634 -108.748 614.771 -47.9861 -63.7758 -53.8004 -1180.81 GPRESSAVG: 2309800 553.66 -105.81 -58.832 -123.99 609.133 -54.382 -56.0432 -50.2476 -1182.14 ENERGY: 2309800 6400.1586 12195.3875 5024.4579 238.9297 -113402.6159 1044.7533 2.8614 0.0000 35223.3231 -53272.7444 308.6049 -88496.0675 -53087.6436 308.2738 -12624.6986 -247.6539 456485.5323 -8.6194 -6.4486 SMD 2309900 -18.0876 -6.44033 -17.7032 0 0 -6.19504 PRESSURE: 2309900 -12126.9 -516.358 157.814 -516.358 -11911.6 -63.7324 161.086 -58.4137 -13137.1 GPRESSURE: 2309900 83.3903 -322.986 231.234 -160.032 230.461 -64.0795 62.1669 -130.402 -985.446 PRESSAVG: 2309900 606.39 -188.385 75.5794 -188.385 564.542 113.257 79.059 113.437 -1128.7 GPRESSAVG: 2309900 608.843 -189.025 79.8585 -183.733 566.18 120.091 70.9773 116.482 -1135.28 ENERGY: 2309900 6293.1434 12126.8034 5032.7565 260.7530 -113357.9483 1150.3292 2.5463 0.0000 35226.1952 -53265.4213 308.6300 -88491.6165 -53076.3365 308.4011 -12391.8293 -223.8649 457011.2200 14.0777 13.2486 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2310000 -17.7112 -6.61141 -17.593 0 0 -44.8036 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2310000 -11379 -348.478 -7.7796 -348.478 -11596.8 16.1571 -8.99577 16.2752 -12662.1 GPRESSURE: 2310000 1048.2 -211.83 -84.23 -218.274 984.856 44.8052 42.7175 82.5223 -378.657 PRESSAVG: 2310000 495.564 -128.359 -56.1313 -128.359 579.158 31.6261 -54.4483 35.3205 -1082.93 GPRESSAVG: 2310000 492.139 -132.698 -60.2314 -126.926 585.622 35.4096 -57.3421 29.3876 -1078.08 TIMING: 2310000 CPU: 24103.2, 0.0229909/step Wall: 24103.2, 0.0229909/step, 31.6061 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310000 6324.4751 12038.7918 5066.1412 246.3361 -113494.6602 1345.4424 2.4552 0.0000 35211.9415 -53259.0769 308.5051 -88471.0184 -53076.5328 308.7434 -11879.2899 551.4677 456093.1116 -2.7374 -0.1069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2310000 WRITING COORDINATES TO DCD FILE AT STEP 2310000 WRITING COORDINATES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART VELOCITIES SMD 2310100 -17.5894 -6.1866 -17.886 0 -0 56.6184 PRESSURE: 2310100 -12138.7 -179.525 297.871 -179.525 -11874.6 168.886 287.681 172.256 -13500.9 GPRESSURE: 2310100 493.401 -24.8443 82.3959 -152.446 521.193 84.1981 215.359 192.548 -1181.59 PRESSAVG: 2310100 609.323 -238.205 78.1963 -238.205 602.767 -80.7112 72.0909 -77.2318 -1133.33 GPRESSAVG: 2310100 600.451 -236.455 84.0756 -229.47 601.381 -87.8156 67.0609 -56.6283 -1128.3 ENERGY: 2310100 6380.4890 12127.0249 5031.3540 266.9159 -113760.9076 1316.8528 1.5582 0.0000 35319.7695 -53316.9433 309.4499 -88636.7128 -53137.6715 309.3497 -12504.7275 -55.6657 455961.0028 26.2545 24.5121 SMD 2310200 -17.8666 -5.81738 -17.9888 0 -0 92.0041 PRESSURE: 2310200 -11292.5 -64.3369 -143.483 -64.3369 -11936.3 107.227 -152.199 110.222 -13111.1 GPRESSURE: 2310200 544.761 50.0053 -152.992 39.7812 308.365 -38.7873 -220.145 159.188 -1429.88 PRESSAVG: 2310200 595.392 -171.476 53.3146 -171.476 510.958 26.9859 41.0899 28.4268 -1075.75 GPRESSAVG: 2310200 594.275 -162.388 53.7114 -180.062 499.181 30.3231 54.0326 11.6796 -1076.77 ENERGY: 2310200 6424.8819 12234.7363 5031.3790 258.7193 -113462.2820 1136.0679 1.3464 0.0000 35147.9693 -53227.1820 307.9446 -88375.1512 -53045.2255 308.9154 -12113.3157 -192.2505 456997.3907 10.1992 5.5616 SMD 2310300 -18.2439 -5.78891 -18.4386 0 -0 247.909 PRESSURE: 2310300 -11512.6 -131.15 376.195 -131.15 -11435.6 172.449 363.357 164.025 -12936.3 GPRESSURE: 2310300 494.334 -141.511 117.748 -115.909 483.48 95.3245 325.964 169.106 -1140.5 PRESSAVG: 2310300 608.254 -146.06 81.6174 -146.06 488.437 -36.6114 69.0783 -40.9646 -1083.86 GPRESSAVG: 2310300 618.755 -156.571 86.7015 -145.176 489.69 -44.6008 63.2099 -31.6568 -1084.58 ENERGY: 2310300 6334.8135 12138.1876 4988.9615 264.7172 -113532.7775 1296.5420 1.7193 0.0000 35201.9673 -53305.8690 308.4177 -88507.8363 -53116.0556 308.3252 -11961.4776 -54.2272 457292.8644 4.2778 7.9535 SMD 2310400 -18.668 -6.03181 -18.2751 0 -0 190.739 PRESSURE: 2310400 -12135.6 -107.921 152.642 -107.921 -11815.9 -363.673 163.403 -385.17 -13528.4 GPRESSURE: 2310400 339.948 -38.4833 191.809 -76.7596 283.983 -52.7001 -29.6591 -118.887 -1220.52 PRESSAVG: 2310400 582.463 -122.8 32.1335 -122.8 435.912 8.98362 19.9103 -2.92708 -1072.72 GPRESSAVG: 2310400 590.11 -127.243 27.328 -120.049 444.708 27.193 7.73238 -16.9702 -1071.45 ENERGY: 2310400 6411.3647 12251.9874 5073.6115 260.9971 -113860.2148 1529.5583 1.8960 0.0000 35052.8553 -53277.9445 307.1113 -88330.7998 -53093.7048 307.5469 -12493.2960 -198.8634 456687.1645 -18.1157 -12.2090 SMD 2310500 -18.3008 -6.30676 -18.1825 0 -0 158.24 PRESSURE: 2310500 -11405.9 38.0094 191.822 38.0094 -11193 -16.1078 183.156 -25.3303 -12778.1 GPRESSURE: 2310500 913.213 -133.462 129.5 20.8441 929.203 55.806 305.381 169.398 -473.934 PRESSAVG: 2310500 609.356 -43.3419 144.762 -43.3419 516.5 31.8985 143.603 16.7798 -1108.64 GPRESSAVG: 2310500 603.092 -46.7052 147.09 -42.2855 514.593 29.3143 160.585 26.3632 -1110.4 ENERGY: 2310500 6347.2226 12228.1735 5027.0896 254.3328 -113510.5095 1346.8759 2.1391 0.0000 34996.3957 -53308.2804 306.6167 -88304.6760 -53120.0667 308.0061 -11792.3471 456.1607 456323.7907 5.7381 2.4281 SMD 2310600 -18.079 -6.31183 -17.9633 0 -0 81.7348 PRESSURE: 2310600 -11642.9 -83.8271 -184.079 -83.8271 -12092 -107.784 -191.484 -105.589 -13629.4 GPRESSURE: 2310600 528.153 65.3081 -112.507 124.409 136.023 52.5481 -194.353 33.3227 -1519.57 PRESSAVG: 2310600 571.867 -127.597 132.136 -127.597 525.441 67.0268 124.526 63.9567 -1109.33 GPRESSAVG: 2310600 567.814 -109.528 126.612 -134.079 532.293 68.071 125.086 65.1302 -1111.94 ENERGY: 2310600 6372.6700 12195.3448 5037.0338 264.4735 -113749.4685 1464.5566 3.0012 0.0000 35205.9966 -53206.3921 308.4530 -88412.3887 -53021.5125 307.9064 -12454.7621 -285.1299 456333.9383 -4.0082 -3.9444 SMD 2310700 -18.3071 -6.26723 -17.3611 0 0 -127.815 PRESSURE: 2310700 -11455.9 -358.493 150.783 -358.493 -11456.3 82.7599 148.398 79.8408 -13198.8 GPRESSURE: 2310700 461.281 -58.4842 158.825 -268.653 889.028 216.068 -44.9608 261.801 -941.209 PRESSAVG: 2310700 572.92 -136.59 -32.0989 -136.59 531.658 155.866 -38.301 155.226 -1156.04 GPRESSAVG: 2310700 573.117 -140.46 -28.0863 -137.206 526.629 149.627 -55.1335 152.624 -1158.15 ENERGY: 2310700 6355.1932 12160.7474 5049.5791 266.4578 -113386.3220 1153.7086 3.1414 0.0000 35200.5779 -53196.9166 308.4056 -88397.4945 -53009.5886 308.9336 -12036.9693 136.3670 456784.0493 -17.1536 -19.4665 SMD 2310800 -18.3519 -5.88552 -17.5263 0 0 -70.7521 PRESSURE: 2310800 -11430.6 -289.375 -265.324 -289.375 -12110.7 370.309 -274.298 370.997 -12613.3 GPRESSURE: 2310800 509.051 -117.031 -77.5214 -104.769 486.744 312.591 -59.4021 394.785 -602.808 PRESSAVG: 2310800 531.636 -124.626 -46.3612 -124.626 513.065 170.39 -50.7956 168.763 -1073.31 GPRESSAVG: 2310800 531.528 -126.221 -50.8851 -123.911 508.991 156.613 -33.5786 175.816 -1071.6 ENERGY: 2310800 6406.9640 12211.8037 4990.5150 257.6358 -113431.3824 1195.5466 3.1936 0.0000 35291.8124 -53073.9113 309.2049 -88365.7237 -52888.2731 308.1387 -12051.5249 130.9957 455812.9653 -9.5349 -10.3599 SMD 2310900 -18.3006 -5.62869 -18.4586 0 -0 252.75 PRESSURE: 2310900 -11028.3 -250.76 -175.871 -250.76 -11708.2 348.794 -184.537 351.12 -12572.7 GPRESSURE: 2310900 863.19 -211.131 -72.9253 -244.856 716.537 335.863 -55.3995 439.811 -606.181 PRESSAVG: 2310900 525.136 16.6159 70.6506 16.6159 588.065 241.908 63.9415 242.45 -1050.08 GPRESSAVG: 2310900 530.913 12.9868 75.8918 24.7557 590.418 254.026 67.6775 221.634 -1056.9 ENERGY: 2310900 6410.8106 12176.6422 5084.0057 256.7756 -113420.0830 1273.5027 3.2352 0.0000 35167.5947 -53047.5163 308.1166 -88215.1110 -52867.6848 308.9202 -11769.7429 324.5153 454749.5257 21.0405 21.4772 SMD 2311000 -18.3871 -5.62149 -18.4769 0 -0 258.759 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2311000 -11397.5 174.652 180.583 174.652 -11560.9 -243.376 186.033 -250.452 -13024.5 GPRESSURE: 2311000 746.878 108.392 137.318 81.6628 862.682 -113.449 -94.5017 111.699 -1134.94 PRESSAVG: 2311000 597.772 -28.0186 41.9924 -28.0186 528.282 91.0602 38.0804 93.3845 -1110.79 GPRESSAVG: 2311000 599.025 -24.9922 35.487 -35.6838 532.009 83.2076 32.0615 101.884 -1105.75 TIMING: 2311000 CPU: 24126.2, 0.023028/step Wall: 24126.2, 0.023028/step, 31.6508 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2311000 6384.4270 12183.0442 5065.1893 249.8242 -113562.3296 1307.7363 2.8911 0.0000 35370.7395 -52998.4780 309.8964 -88369.2175 -52804.3952 309.9108 -11994.2750 158.2058 455650.0697 5.0864 8.4267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2311000 WRITING COORDINATES TO DCD FILE AT STEP 2311000 WRITING COORDINATES TO RESTART FILE AT STEP 2311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2311000 FINISHED WRITING RESTART VELOCITIES SMD 2311100 -18.3511 -5.57985 -18.1288 0 -0 137.513 PRESSURE: 2311100 -12129.7 -197.531 -190.818 -197.531 -11611.4 133.011 -185.942 120.751 -13127.7 GPRESSURE: 2311100 525.905 -428.45 -141.082 -181.115 870.606 230.307 -211.997 193.944 -1169.55 PRESSAVG: 2311100 485.859 -80.0882 -89.3113 -80.0882 608.035 38.9416 -91.7715 35.163 -1185.87 GPRESSAVG: 2311100 494.514 -81.3565 -84.1241 -72.2576 594.7 46.1674 -91.3036 31.2043 -1181.87 ENERGY: 2311100 6431.7940 12243.1085 5054.5962 247.8061 -113564.8182 1438.3879 2.9147 0.0000 35146.5410 -52999.6699 307.9321 -88146.2109 -52814.4815 309.6124 -12289.5976 75.6550 455501.2427 -30.6596 -30.8858 SMD 2311200 -18.4222 -5.89802 -17.8731 0 -0 48.3332 PRESSURE: 2311200 -11747.8 223.091 148.629 223.091 -11853.1 -280.842 147.28 -278.157 -12834 GPRESSURE: 2311200 510.235 178.115 105.196 -89.3444 779.454 -208.237 174.294 -157.894 -783.958 PRESSAVG: 2311200 535.926 16.8495 -41.2867 16.8495 558.421 -13.4878 -43.7534 -13.5518 -1062.04 GPRESSAVG: 2311200 524.521 4.66918 -45.8677 12.5357 564.019 -20.1501 -41.081 -10.5158 -1060.27 ENERGY: 2311200 6363.3063 12270.2274 5018.6897 255.9319 -113111.1348 1119.0382 4.6049 0.0000 35020.3085 -53059.0280 306.8262 -88079.3365 -52877.4315 308.3564 -12144.9604 168.5774 455244.9959 10.7690 9.4230 LDB: ============= START OF LOAD BALANCING ============== 24138.4 LDB: ============== END OF LOAD BALANCING =============== 24138.4 SMD 2311300 -18.2835 -6.04458 -17.9824 0 -0 85.9602 PRESSURE: 2311300 -12639.8 -290.055 -349.801 -290.055 -11896.2 35.6871 -340.218 29.6866 -13276 GPRESSURE: 2311300 -157.001 -292.915 16.3949 -50.8479 321.359 -66.7985 83.6543 18.458 -1181.97 PRESSAVG: 2311300 531.374 46.0603 -36.4641 46.0603 603.977 43.2754 -32.0382 41.282 -1205.57 GPRESSAVG: 2311300 519.755 50.6461 -32.7541 36.8992 602.618 48.3433 -29.1013 46.4221 -1203.41 ENERGY: 2311300 6393.2626 12169.2121 5017.4287 268.6444 -113132.0018 1035.9811 2.2399 0.0000 35181.5828 -53063.6501 308.2391 -88245.2329 -52876.3667 308.9791 -12603.9956 -339.2028 455992.9150 -23.4066 -27.0112 LDB: ============= START OF LOAD BALANCING ============== 24140.8 LDB: TIME 24140.8 LOAD: AVG 1.5046 MAX 1.53968 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22093 LDB: TIME 24140.8 LOAD: AVG 1.5046 MAX 1.53968 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22093 LDB: ============== END OF LOAD BALANCING =============== 24140.8 SMD 2311400 -18.0239 -6.03414 -18.0124 0 -0 96.0217 PRESSURE: 2311400 -11852.1 -317.054 -267.587 -317.054 -11014.1 47.0355 -264.518 46.5342 -13302.6 GPRESSURE: 2311400 755.404 -115.278 -82.2549 -104.694 1044.74 -94.0308 2.10817 -94.6144 -1098.4 PRESSAVG: 2311400 502.511 -42.8341 9.42193 -42.8341 675.142 -39.8865 14.3143 -42.3208 -1206.62 GPRESSAVG: 2311400 510.72 -36.3493 13.7047 -33.2385 673.651 -41.5666 12.0005 -38.187 -1216.3 ENERGY: 2311400 6380.9546 12178.4473 5061.1955 264.1356 -113541.5765 1364.3490 1.9930 0.0000 35189.2637 -53101.2377 308.3064 -88290.5015 -52909.7647 308.9691 -12056.2699 233.9165 454576.2341 -9.6560 -10.6444 SMD 2311500 -17.8072 -6.78747 -17.464 0 0 -94.8514 PRESSURE: 2311500 -11420.9 98.0282 -345.005 98.0282 -10685.2 -17.3304 -338.389 -21.0141 -13189.5 GPRESSURE: 2311500 951.321 151.016 -223.326 131.341 1002.88 -47.7495 -131.407 107.532 -1040.15 PRESSAVG: 2311500 568.808 -52.3407 -43.8057 -52.3407 690.943 -82.9771 -38.9525 -82.7508 -1210.13 GPRESSAVG: 2311500 564.169 -53.4871 -49.7005 -44.0466 692.158 -78.3368 -40.9723 -78.0311 -1207.33 ENERGY: 2311500 6441.7970 12222.7036 5038.8444 265.8749 -113521.8353 1322.8087 1.7100 0.0000 35134.9834 -53093.1135 307.8309 -88228.0968 -52910.3587 309.6873 -11765.1691 304.6845 454574.4785 16.5413 16.3315 SMD 2311600 -17.6926 -6.66748 -17.6314 0 0 -37.0361 PRESSURE: 2311600 -12089 -286.116 -105.148 -286.116 -12009.4 -450.415 -96.8597 -447.941 -13347.6 GPRESSURE: 2311600 212.778 29.6785 -159.282 -117.088 171.886 -406.385 -71.6121 -199.604 -1389.6 PRESSAVG: 2311600 427.721 -12.475 46.8444 -12.475 650.813 -33.4886 53.6055 -36.1087 -1120.59 GPRESSAVG: 2311600 429.924 -11.5555 51.4536 -15.3036 654.994 -29.3854 57.4364 -45.9691 -1117.65 ENERGY: 2311600 6486.3995 12152.5232 4996.3432 255.2439 -113158.6647 1034.3359 2.0302 0.0000 35110.8144 -53120.9743 307.6191 -88231.7887 -52936.5308 308.8569 -12481.9893 -334.9800 456668.3391 -14.0188 -10.9097 SMD 2311700 -18.0042 -6.43789 -17.2805 0 0 -159.265 PRESSURE: 2311700 -11790.2 -369.821 59.606 -369.821 -11151.1 -361.846 73.2114 -365.302 -13296.9 GPRESSURE: 2311700 468.045 -186.797 50.353 -146.919 911.099 -284.639 -72.7678 -71.068 -1315.42 PRESSAVG: 2311700 550.613 -86.7783 59.0249 -86.7783 697.1 37.9799 69.4762 36.4914 -1196.21 GPRESSAVG: 2311700 551.033 -91.7629 49.1455 -86.7922 697.421 33.4231 66.5848 33.93 -1195.91 ENERGY: 2311700 6363.4853 12279.7019 4994.1411 255.8638 -113410.3576 1045.2890 4.1484 0.0000 35332.5207 -53135.2074 309.5616 -88467.7280 -52950.6399 309.0004 -12079.3762 21.2401 455407.1621 17.1673 17.5141 SMD 2311800 -18.2362 -5.99598 -17.5564 0 0 -63.7695 PRESSURE: 2311800 -11429.1 -208.533 -29.3875 -208.533 -11418.2 60.2771 -24.8218 64.5999 -13285.3 GPRESSURE: 2311800 527.017 -242.769 119.271 -213.091 703.845 82.2729 -74.3462 153.462 -1224.25 PRESSAVG: 2311800 514.679 -50.1209 133.753 -50.1209 650.599 111.931 142.695 113.127 -1183.35 GPRESSAVG: 2311800 509.449 -52.8512 134.348 -60.5685 656.43 104.028 137.357 122.351 -1178.74 ENERGY: 2311800 6394.1228 12213.3496 5025.7637 258.2474 -113280.6168 991.0035 2.4510 0.0000 35319.2487 -53076.4301 309.4453 -88395.6788 -52891.0468 308.3744 -12044.1864 2.2055 456643.0721 -6.0244 -4.2869 SMD 2311900 -18.5153 -6.01298 -17.6278 0 0 -39.3194 PRESSURE: 2311900 -11976 -316.691 -97.6968 -316.691 -11520.4 -268.577 -93.7142 -252.177 -13346 GPRESSURE: 2311900 308.233 -54.5368 -45.982 -268.309 451.036 -288.482 -179.997 -44.5056 -1136.82 PRESSAVG: 2311900 505.287 -28.04 65.7698 -28.04 692.288 6.39321 73.7723 13.3064 -1290.01 GPRESSAVG: 2311900 517.295 -20.5892 63.9748 -22.7637 686.609 14.8906 84.9523 8.16883 -1291.63 ENERGY: 2311900 6429.5398 12379.0577 4987.6807 246.8436 -113443.3144 1232.1384 2.8443 0.0000 35122.2147 -53042.9951 307.7190 -88165.2098 -52862.3180 309.1994 -12280.7860 -125.8486 456527.6292 -30.8131 -29.2418 SMD 2312000 -18.3353 -6.16143 -17.5676 0 0 -60.5967 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2312000 -12145.8 -203.427 17.5013 -203.427 -11622.8 -83.3941 19.4573 -71.1074 -13083.3 GPRESSURE: 2312000 453.343 -150.954 17.9885 -89.4584 643.954 -222.352 -191.987 -83.5212 -883.233 PRESSAVG: 2312000 517.226 -101.684 58.6516 -101.684 668.377 0.826221 59.3689 14.1984 -1161.09 GPRESSAVG: 2312000 512.55 -104.325 71.381 -98.4992 663.694 -6.2126 48.2149 7.3258 -1164.04 TIMING: 2312000 CPU: 24149.3, 0.0230611/step Wall: 24149.3, 0.0230611/step, 31.6899 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2312000 6496.0334 12281.0904 5005.3734 257.2978 -113377.7691 1249.5872 2.5802 0.0000 35020.1737 -53065.6331 306.8250 -88085.8068 -52882.8466 308.4268 -12283.9619 71.3543 457098.3854 8.1697 4.0668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2312000 WRITING COORDINATES TO DCD FILE AT STEP 2312000 WRITING COORDINATES TO RESTART FILE AT STEP 2312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2312000 FINISHED WRITING RESTART VELOCITIES SMD 2312100 -18.6539 -6.19673 -17.2675 0 0 -165.179 PRESSURE: 2312100 -11459.8 56.8474 71.2182 56.8474 -11807 -167.995 80.8327 -165.684 -13628 GPRESSURE: 2312100 906.04 -26.7257 -50.3376 99.1307 917.031 -270.171 38.1116 -116.82 -1275.07 PRESSAVG: 2312100 562.917 9.41009 40.2076 9.41009 646.454 -46.2873 43.6936 -37.0122 -1140.55 GPRESSAVG: 2312100 559.886 10.5598 42.7835 6.42594 649.782 -36.5904 43.4702 -32.0698 -1144.73 ENERGY: 2312100 6447.8705 12380.3899 4989.3305 251.2352 -113455.5941 1266.2482 2.6091 0.0000 35022.0139 -53095.8967 306.8411 -88117.9106 -52917.0553 308.4224 -12298.2927 182.6665 456263.6443 22.9388 21.6466 SMD 2312200 -18.0505 -6.38232 -17.4346 0 0 -107.488 PRESSURE: 2312200 -11413.4 -185.017 3.44295 -185.017 -11947.3 296.195 5.60934 290.059 -12773.5 GPRESSURE: 2312200 915.64 -83.8409 111.595 -300.969 621.487 53.9019 118.346 213.985 -671.248 PRESSAVG: 2312200 536.859 -131.872 22.9777 -131.872 584.504 -15.732 26.116 -17.938 -1139.53 GPRESSAVG: 2312200 539.571 -118.682 23.3538 -136.247 585.056 -21.6825 37.9513 -10.2072 -1135.35 ENERGY: 2312200 6278.8221 12252.9853 5029.8734 259.3519 -113502.2000 1319.4589 2.4337 0.0000 35370.8814 -52988.3932 309.8977 -88359.2746 -52805.4679 309.0803 -12044.7266 288.6262 455505.2276 -6.0565 -3.5733 SMD 2312300 -17.5371 -6.28925 -17.6536 0 0 -31.737 PRESSURE: 2312300 -11548.8 -71.223 256.033 -71.223 -11891 104.652 252.598 103.791 -12744.6 GPRESSURE: 2312300 773.471 8.37182 60.9156 -112.41 443.524 119.878 147.912 163.151 -657.151 PRESSAVG: 2312300 620.005 -93.392 114.541 -93.392 457.413 74.3582 116.193 70.2814 -1096.98 GPRESSAVG: 2312300 618.385 -89.4417 109.233 -102.145 455.93 74.3577 110.231 60.9724 -1103.72 ENERGY: 2312300 6355.0364 12252.6688 4978.1665 255.0739 -113691.7984 1432.0892 1.1595 0.0000 35351.2803 -53066.3238 309.7259 -88417.6041 -52880.5603 309.4616 -12061.4879 186.6149 455419.3269 -6.5213 -9.8008 SMD 2312400 -17.9004 -6.46253 -17.8207 0 -0 25.9662 PRESSURE: 2312400 -12175.1 -179.869 239.162 -179.869 -11287.7 98.7141 244.317 103.424 -13224.5 GPRESSURE: 2312400 380.991 -246.076 114.659 -145.39 448.703 141.406 106.186 118.226 -928.986 PRESSAVG: 2312400 508.841 -55.0266 74.2781 -55.0266 621.896 -21.3291 73.7363 -23.045 -1154.28 GPRESSAVG: 2312400 515.044 -67.9505 74.1517 -43.0709 614.761 -22.7655 66.7873 -22.8594 -1151.18 ENERGY: 2312400 6489.4867 12369.3999 5035.5949 241.4310 -113492.7830 1315.8738 3.3436 0.0000 35018.3623 -53019.2908 306.8091 -88037.6531 -52843.9518 309.0289 -12229.1143 -33.0977 456429.4536 -7.8494 -7.1247 SMD 2312500 -18.6291 -6.24485 -17.6191 0 0 -44.4277 PRESSURE: 2312500 -11692.8 -103.824 204.422 -103.824 -11272.7 -114.688 211.336 -117.695 -13486.1 GPRESSURE: 2312500 311.036 -13.8217 233.369 37.7245 554.779 120.445 268.569 -101.418 -1470.99 PRESSAVG: 2312500 476.55 25.2986 192.55 25.2986 594.925 17.7871 200.426 22.0073 -1099.54 GPRESSAVG: 2312500 474.751 28.5806 184.517 22.8436 601.67 21.4084 200.534 39.3999 -1102.3 ENERGY: 2312500 6324.7543 12231.5152 4997.2242 228.8208 -113110.7637 1126.5307 3.9600 0.0000 35111.1142 -53086.8443 307.6217 -88197.9585 -52901.6193 309.1683 -12150.5256 -201.7243 457138.9827 -9.3552 -8.6271 SMD 2312600 -18.5284 -6.07179 -17.6611 0 0 -30.1927 PRESSURE: 2312600 -11869.4 -220.157 35.7489 -220.157 -11521.6 135.856 35.6573 124.088 -13260.6 GPRESSURE: 2312600 538.297 -214.287 266.49 -67.9998 728.926 80.0394 153.993 -55.3513 -1269.29 PRESSAVG: 2312600 497.975 -96.0084 119.089 -96.0084 688.519 -65.9881 126.518 -76.2247 -1129.93 GPRESSAVG: 2312600 494.993 -108.265 132.341 -80.4936 694.493 -71.9709 131.279 -97.4243 -1126.76 ENERGY: 2312600 6427.3452 12248.7812 4940.4703 250.4137 -113815.1810 1543.3931 3.3965 0.0000 35327.7729 -53073.6081 309.5200 -88401.3810 -52890.3460 309.3963 -12217.1703 -0.6888 455502.5752 18.8538 20.9078 SMD 2312700 -18.342 -6.01312 -17.5429 0 0 -71.5939 PRESSURE: 2312700 -11319.2 -495.324 134.352 -495.324 -11355.7 176.698 133.7 164.312 -12974.7 GPRESSURE: 2312700 929.979 -322.932 46.3617 -254.766 984.937 88.994 -16.0198 28.1026 -928.072 PRESSAVG: 2312700 595.953 -1.67573 41.604 -1.67573 599.479 33.5617 42.2213 19.5572 -1161.41 GPRESSAVG: 2312700 602.3 -1.43963 28.5997 -10.0514 600.514 28.2788 39.5369 21.9285 -1162.12 ENERGY: 2312700 6376.9201 12293.5368 4982.6079 230.5336 -113855.2477 1611.1031 2.1671 0.0000 35266.1156 -53092.2636 308.9798 -88358.3792 -52908.0443 309.6950 -11883.2049 328.9478 457039.6076 11.3393 13.5658 SMD 2312800 -18.3702 -6.12428 -17.6186 0 0 -45.6502 PRESSURE: 2312800 -11632.4 -235.005 113.414 -235.005 -11840.6 296.682 109.665 284.999 -13078.4 GPRESSURE: 2312800 675.106 -66.3108 -28.1042 14.3503 516.565 187.62 -43.7891 205.68 -1377.97 PRESSAVG: 2312800 692.914 -51.7305 31.8697 -51.7305 555.203 51.8332 30.8193 40.8861 -1223.34 GPRESSAVG: 2312800 682.515 -38.3902 33.8584 -54.3153 554.007 56.8849 29.5412 48.0919 -1221.56 ENERGY: 2312800 6424.3359 12208.8957 5038.9715 236.3795 -113613.4888 1420.8310 2.1200 0.0000 35218.1235 -53063.8317 308.5593 -88281.9552 -52879.2523 309.2109 -12183.7888 -62.0983 457814.0113 8.2595 4.9875 SMD 2312900 -18.4546 -6.19786 -17.7465 0 0 -1.56034 PRESSURE: 2312900 -11991.5 -259.753 116.607 -259.753 -11697.4 703.671 114.307 690.997 -13318.5 GPRESSURE: 2312900 668.527 -76.5962 -83.7101 49.4219 805.826 261.415 217.962 323.389 -1086.81 PRESSAVG: 2312900 574.051 -15.6071 99.7409 -15.6071 622.852 144.129 95.9807 130.626 -1200.27 GPRESSAVG: 2312900 574.83 -18.6842 109.832 -23.3129 617.775 155.444 101.926 127.574 -1200.77 ENERGY: 2312900 6358.8499 12248.2137 4988.8521 237.7057 -113767.9051 1517.4987 2.3312 0.0000 35257.9879 -53156.4659 308.9086 -88414.4538 -52970.2047 308.8983 -12335.7978 129.1814 457761.7192 -1.1217 -2.7223 SMD 2313000 -18.6338 -6.20396 -17.917 0 -0 57.3058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2313000 -11691.7 -146.168 72.3277 -146.168 -11411.7 115.583 67.3994 113.713 -13271.4 GPRESSURE: 2313000 555.098 -55.3422 130.769 -187.814 1071.95 -91.5486 179.859 32.1035 -1145.24 PRESSAVG: 2313000 721.612 11.8088 55.6771 11.8088 559.563 64.1118 51.5113 59.06 -1173.9 GPRESSAVG: 2313000 717.92 7.89578 47.61 18.8209 559.973 53.9598 51.7169 55.373 -1174.27 TIMING: 2313000 CPU: 24172.2, 0.0229458/step Wall: 24172.2, 0.0229458/step, 31.525 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2313000 6355.8181 12230.1858 5054.9789 235.3896 -113786.5481 1591.4328 3.1225 0.0000 35064.6116 -53251.0088 307.2143 -88315.6203 -53064.1037 308.2138 -12124.9268 160.6025 457489.7904 35.7589 34.5414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2313000 WRITING COORDINATES TO DCD FILE AT STEP 2313000 WRITING COORDINATES TO RESTART FILE AT STEP 2313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2313000 FINISHED WRITING RESTART VELOCITIES SMD 2313100 -18.4639 -6.2516 -17.8959 0 -0 49.6443 PRESSURE: 2313100 -11285.8 -127.1 136.323 -127.1 -12055.4 163.852 140.735 157.017 -13269.8 GPRESSURE: 2313100 497.488 -74.9881 145.014 -79.9483 315.667 66.9505 179.465 222.515 -1289.69 PRESSAVG: 2313100 583.473 74.6567 90.7232 74.6567 452.691 -3.44465 92.7398 -4.88601 -1102.16 GPRESSAVG: 2313100 584.685 71.871 80.4532 69.1264 456.175 7.67426 99.3875 -5.43955 -1111.48 ENERGY: 2313100 6413.4719 12277.6199 4937.9614 248.9355 -113362.0316 1203.8322 1.8273 0.0000 35181.5584 -53096.8251 308.2389 -88278.3834 -52917.2356 308.7561 -12203.6673 -158.8452 458864.7924 -21.9977 -23.5392 SMD 2313200 -18.3471 -6.10333 -17.7497 0 0 -1.47955 PRESSURE: 2313200 -11691.7 220.178 123.019 220.178 -12000.7 -285.54 122.19 -284.21 -13636.4 GPRESSURE: 2313200 483.679 161.619 -27.3951 141.916 96.1881 -293.201 173.15 -285.928 -1576.76 PRESSAVG: 2313200 654.174 48.1429 53.3765 48.1429 392.922 -24.945 56.5278 -26.8972 -1058.93 GPRESSAVG: 2313200 657.466 48.0565 67.8307 62.4794 390.782 -23.296 45.075 -17.7545 -1060.36 ENERGY: 2313200 6376.7132 12352.2265 5034.6407 256.5841 -113477.4970 1346.2508 1.4041 0.0000 34942.0423 -53167.6352 306.1404 -88109.6775 -52980.7690 307.9771 -12442.9251 -332.2963 458148.4366 -3.9437 -4.0358 SMD 2313300 -18.2928 -5.90957 -17.3785 0 0 -130.802 PRESSURE: 2313300 -11254.1 -95.69 137.646 -95.69 -11560.1 -146.865 137.188 -148.142 -13009.1 GPRESSURE: 2313300 772.442 -227.193 134.719 -95.1815 647.376 -173.131 -2.6852 -241.797 -1130.25 PRESSAVG: 2313300 581.413 -1.55451 151.193 -1.55451 444.615 -76.7466 151.495 -81.6682 -973.687 GPRESSAVG: 2313300 591.73 5.47041 146.527 -6.99135 450.258 -81.2823 143.306 -85.3111 -980.378 ENERGY: 2313300 6370.8635 12171.9986 5002.4729 251.0885 -113363.0429 1206.4577 1.0445 0.0000 35148.5743 -53210.5428 307.9499 -88359.1171 -53020.6832 308.8866 -11941.1096 96.5236 457592.2231 17.4470 20.5367 SMD 2313400 -18.2685 -6.02937 -17.7166 0 0 -13.6743 PRESSURE: 2313400 -11607.9 359.25 126.198 359.25 -12071.2 41.9505 122.293 39.7073 -12893.8 GPRESSURE: 2313400 712.828 341.697 119.131 82.7852 369.476 51.2657 133.856 -24.2952 -928.816 PRESSAVG: 2313400 622.307 2.95704 109.037 2.95704 413.088 -30.8536 107.118 -32.6634 -1083.09 GPRESSAVG: 2313400 611.539 -8.31877 114.065 -7.35499 412.713 -28.0933 122.099 -36.9282 -1069.2 ENERGY: 2313400 6398.0966 12201.1409 5004.9529 264.1970 -113414.6854 1226.5319 0.7561 0.0000 35143.1787 -53175.8311 307.9027 -88319.0098 -52984.6365 308.8814 -12190.9546 51.1625 457030.2411 -15.8970 -14.9834 SMD 2313500 -18.4586 -6.39248 -18.0828 0 -0 113.188 PRESSURE: 2313500 -11924.5 -98.995 204.052 -98.995 -11757.1 55.0246 196.882 45.9784 -12374.2 GPRESSURE: 2313500 459.263 43.9427 179.315 -100.909 834.744 66.903 83.3956 -37.3364 -725.31 PRESSAVG: 2313500 599.846 85.2783 225.805 85.2783 486.452 -107.787 222.004 -111.175 -1077.26 GPRESSAVG: 2313500 599.245 90.4251 229.44 97.3799 484.758 -120.043 218.831 -107.154 -1074.69 ENERGY: 2313500 6396.7895 12193.8347 5013.4782 247.0124 -113644.9157 1289.6320 0.8218 0.0000 35399.7678 -53103.5793 310.1507 -88503.3470 -52914.4492 308.3009 -12018.6010 189.5656 457376.3793 3.0121 3.1051 SMD 2313600 -18.532 -6.61127 -17.9686 0 -0 73.1599 PRESSURE: 2313600 -11902.8 17.5185 447.156 17.5185 -11927.3 -317.006 448.243 -320.46 -13210.4 GPRESSURE: 2313600 180.736 -39.3334 400.974 21.0149 247.364 -164.822 321.585 -15.5352 -1334.06 PRESSAVG: 2313600 566.528 1.32447 149.136 1.32447 503.74 -118.657 148.259 -125.214 -1038.9 GPRESSAVG: 2313600 565.561 4.86287 133.578 0.315186 498.137 -109.444 142.765 -118.223 -1038.72 ENERGY: 2313600 6455.1189 12197.3546 5006.2315 251.2352 -113465.0677 1088.7144 1.4427 0.0000 35225.2451 -53239.7253 308.6217 -88464.9704 -53047.6682 308.8601 -12346.8293 -301.9874 457813.8207 10.4552 8.3252 SMD 2313700 -18.0868 -6.53625 -17.7281 0 0 -10.7419 PRESSURE: 2313700 -10559.8 310.2 -260.413 310.2 -10617.2 -287.152 -256.825 -286.251 -12732.5 GPRESSURE: 2313700 1135.37 206.248 -231.342 277.857 1213.58 -99.9144 -50.4069 -128.477 -741.324 PRESSAVG: 2313700 641.891 57.3526 210.304 57.3526 487.459 -107.687 210.602 -111.703 -1102.2 GPRESSAVG: 2313700 642.24 61.5951 208.664 58.2619 482.772 -97.9678 213.45 -110.338 -1095.63 ENERGY: 2313700 6323.7714 12208.7302 5025.7084 253.6721 -113164.2386 1121.9285 0.7738 0.0000 34916.0925 -53313.5616 305.9131 -88229.6541 -53129.7006 308.2689 -11303.1654 535.8761 458112.7031 9.0503 9.7934 SMD 2313800 -17.892 -6.41004 -17.514 0 0 -85.4635 PRESSURE: 2313800 -12242.4 190.146 370.883 190.146 -11950.5 -339.494 377.791 -342.594 -13728.9 GPRESSURE: 2313800 72.811 180.866 92.3869 102.603 206.882 -108.869 228.168 -92.9094 -1559.52 PRESSAVG: 2313800 686.967 71.7862 114.572 71.7862 477.371 -88.6798 117.619 -87.3282 -1237.28 GPRESSAVG: 2313800 685.093 66.3816 117.807 68.6661 491.536 -105.768 113.918 -86.3999 -1228.97 ENERGY: 2313800 6488.3974 12223.9264 5012.4944 230.2401 -113483.4804 1069.5302 1.6637 0.0000 35146.3697 -53310.8585 307.9306 -88457.2282 -53126.9094 307.6596 -12640.5954 -426.6101 457575.1778 -24.3130 -17.4482 SMD 2313900 -18.1987 -6.40223 -17.7068 0 0 -18.8441 PRESSURE: 2313900 -11192.4 231.393 608.904 231.393 -11482.6 -243.489 612.446 -238.661 -13372.7 GPRESSURE: 2313900 1013.61 247.644 226.689 97.1978 1009.31 -130.215 387.291 -49.7358 -899.026 PRESSAVG: 2313900 689.052 119.643 78.6756 119.643 504.865 -147.348 80.3224 -145.586 -1185.2 GPRESSAVG: 2313900 699.216 114.899 78.2631 119.838 499.324 -142.29 80.5251 -164.907 -1197.15 ENERGY: 2313900 6345.1042 12171.6741 5009.5423 228.3578 -113518.0589 1335.0146 1.1853 0.0000 35142.2572 -53284.9235 307.8946 -88427.1807 -53096.6999 308.2108 -12015.8877 374.6307 456551.8366 2.9050 0.4633 SMD 2314000 -18.4409 -6.54248 -18.3808 0 -0 214.981 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2314000 -11297.8 89.6318 396.282 89.6318 -12543.5 -427.506 394.903 -405.343 -13946.3 GPRESSURE: 2314000 726.568 114.64 209.578 150.755 -81.9048 -226.615 148.718 -140.132 -1490.17 PRESSAVG: 2314000 701.199 29.1544 210.915 29.1544 430.729 -64.2508 212.021 -48.8559 -1174.88 GPRESSAVG: 2314000 695.962 29.7265 219.592 32.5814 437.628 -59.6184 207.027 -41.9422 -1185.68 TIMING: 2314000 CPU: 24195.3, 0.023077/step Wall: 24195.3, 0.023077/step, 31.6988 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2314000 6395.9094 12315.3684 5076.5537 265.2184 -113645.8472 1282.1245 1.8683 0.0000 35118.8288 -53189.9758 307.6893 -88308.8046 -53008.4509 308.8983 -12595.8578 -281.8363 456199.4997 -14.3161 -17.3646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2314000 WRITING COORDINATES TO DCD FILE AT STEP 2314000 WRITING COORDINATES TO RESTART FILE AT STEP 2314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2314000 FINISHED WRITING RESTART VELOCITIES SMD 2314100 -18.8193 -6.97737 -18.2742 0 -0 177.586 PRESSURE: 2314100 -11371.2 65.9663 440.717 65.9663 -11749.3 199.915 438.336 219.926 -12982.5 GPRESSURE: 2314100 661.934 65.3077 279.159 37.9544 509.696 148.013 352.173 176.391 -963.979 PRESSAVG: 2314100 662.054 22.995 52.6502 22.995 485.92 -76.4886 51.104 -55.5453 -1137.08 GPRESSAVG: 2314100 660.423 26.4786 53.3532 28.413 469.135 -83.2953 59.0462 -51.7752 -1129.99 ENERGY: 2314100 6346.8591 12153.3376 5003.0378 236.0436 -113390.7054 1184.8569 1.2388 0.0000 35258.6700 -53206.6616 308.9145 -88465.3316 -53021.3039 309.3033 -12034.3221 69.2172 456709.6888 3.6321 -0.1425 SMD 2314200 -18.9311 -7.01234 -17.4631 0 0 -104.541 PRESSURE: 2314200 -11042.7 276.707 482.522 276.707 -11400.2 361.214 501.627 362.936 -13131.8 GPRESSURE: 2314200 700.658 230.628 327.535 90.548 422.825 240.976 94.8088 293.456 -1092.94 PRESSAVG: 2314200 600.058 59.9641 129.531 59.9641 557.402 -29.6853 135.656 -17.7606 -1093.09 GPRESSAVG: 2314200 598.211 59.1414 128.754 49.4936 563.33 -34.8166 134.341 -13.9773 -1097 ENERGY: 2314200 6394.0652 12133.5768 5012.6185 232.3000 -113551.9821 1443.5546 2.0417 0.0000 35110.9297 -53222.8956 307.6201 -88333.8254 -53035.4692 308.7385 -11858.2366 10.1799 455567.8156 21.4573 21.5132 SMD 2314300 -18.1893 -6.39896 -17.3456 0 0 -145.689 PRESSURE: 2314300 -11247.3 175.545 153.628 175.545 -11676.3 -0.536194 159.595 15.8935 -13441.4 GPRESSURE: 2314300 797.563 -88.4508 130.706 31.3805 401.455 -102.467 169.086 107.215 -1406.77 PRESSAVG: 2314300 670.274 32.6109 189.017 32.6109 512.952 -1.9679 203.911 5.13379 -1242.37 GPRESSAVG: 2314300 677.987 29.4065 179.215 37.2441 523.457 -0.150636 205.059 3.60754 -1245.84 ENERGY: 2314300 6357.5035 12244.6358 5037.7938 219.5563 -113597.3264 1287.6825 1.1492 0.0000 35248.0321 -53200.9731 308.8213 -88449.0052 -53005.8026 308.6212 -12121.6562 -69.2500 456373.0430 -19.7160 -14.8004 SMD 2314400 -17.4897 -6.36678 -17.8611 0 -0 33.0272 PRESSURE: 2314400 -10719 443.036 295.816 443.036 -11522.3 -263.566 298.28 -249.029 -13108.3 GPRESSURE: 2314400 1138.88 150.113 349.563 228.219 626.968 51.5107 297.175 -119.243 -706.166 PRESSAVG: 2314400 709.268 140.837 161.287 140.837 588.455 -73.0781 165.688 -57.6404 -1223.3 GPRESSAVG: 2314400 712.452 134.042 175.457 143.83 580.178 -77.2752 159.361 -42.8909 -1208.82 ENERGY: 2314400 6488.4197 12238.0538 5006.8389 244.2919 -113812.3563 1535.7055 1.0188 0.0000 35042.1816 -53255.8460 307.0178 -88298.0276 -53076.8345 308.6941 -11783.1899 353.2269 456399.0194 24.8081 27.9371 SMD 2314500 -18.5404 -6.89974 -17.9257 0 -0 55.143 PRESSURE: 2314500 -11984 571.707 360.401 571.707 -11960.2 -120.635 360.917 -110.351 -13205.2 GPRESSURE: 2314500 327.07 189.123 288.642 231.375 207.618 44.0374 311.203 -27.4577 -1367.88 PRESSAVG: 2314500 651.482 87.537 147.188 87.537 517.21 -59.0537 148.992 -46.2992 -1229.13 GPRESSAVG: 2314500 655.822 97.8929 140.809 75.4602 519.344 -55.0041 155.657 -62.2985 -1233.01 ENERGY: 2314500 6389.3043 12303.0632 5056.4313 240.8592 -113551.9918 1239.3352 0.7803 0.0000 35044.7485 -53277.4698 307.0403 -88322.2183 -53095.6013 308.6809 -12383.1623 -277.7311 456854.7018 -20.1453 -19.2808 SMD 2314600 -18.7503 -6.90044 -18.0254 0 -0 89.4328 PRESSURE: 2314600 -11015.9 171.68 296.478 171.68 -12071.5 -258.772 297.625 -248.933 -13248.2 GPRESSURE: 2314600 1139.64 -5.68123 253.425 114.126 738.211 -42.6946 328.92 -46.2892 -1032.72 PRESSAVG: 2314600 745.428 139.613 144.198 139.613 481.843 -58.753 149.122 -50.2275 -1282.59 GPRESSAVG: 2314600 737.062 143.662 145.734 152.787 483.187 -50.8868 144.47 -43.8309 -1282 ENERGY: 2314600 6360.0543 12239.7396 5084.7850 236.9667 -113517.4535 1263.9170 1.1725 0.0000 35158.2155 -53172.6029 308.0344 -88330.8184 -52991.5163 308.1237 -12111.8804 281.7075 455537.1925 -18.4387 -20.5832 SMD 2314700 -18.3296 -6.41086 -18.0556 0 -0 99.5522 PRESSURE: 2314700 -12140.3 197.844 -129.289 197.844 -12764 -160.684 -129.553 -145.989 -13423.3 GPRESSURE: 2314700 68.8352 118.298 -53.7979 -130.551 -116.852 -163.365 -53.1651 -170.833 -1427.37 PRESSAVG: 2314700 779.807 68.8469 113.492 68.8469 393.638 -76.4331 114.013 -63.3959 -1111.12 GPRESSAVG: 2314700 774.273 55.4223 119.828 71.7434 395.288 -86.591 116.546 -72.1253 -1124.94 ENERGY: 2314700 6426.8937 12151.4658 5048.1400 250.3253 -113215.7773 1208.9961 1.7330 0.0000 34945.1759 -53183.0475 306.1679 -88128.2234 -53000.6875 308.4089 -12775.8801 -491.7959 456825.9467 20.7740 14.8746 SMD 2314800 -17.8632 -5.91909 -17.7756 0 -0 1.93374 PRESSURE: 2314800 -11410.6 334.094 153.924 334.094 -10929.8 72.472 155.633 88.3935 -12556.1 GPRESSURE: 2314800 1079.85 277.558 84.3787 358.767 1181.43 -135.121 -10.3518 -92.213 -523.679 PRESSAVG: 2314800 590.542 -48.2131 83.0125 -48.2131 456.473 -83.4749 83.0009 -66.3018 -1202.07 GPRESSAVG: 2314800 595.328 -45.7734 81.1909 -50.4054 443.437 -80.6501 81.688 -66.9002 -1193.44 ENERGY: 2314800 6420.3908 12135.4672 4977.1483 255.0369 -113565.7736 1280.4732 1.5727 0.0000 35271.8242 -53223.8603 309.0298 -88495.6845 -53041.0002 308.4654 -11632.1464 579.2018 456110.4422 -51.6836 -51.5586 SMD 2314900 -18.0043 -5.54423 -17.528 0 0 -84.4029 PRESSURE: 2314900 -11255.4 -58.4294 -65.182 -58.4294 -11769.5 312.292 -60.7337 320.049 -13069 GPRESSURE: 2314900 927.038 192.776 -3.62749 -33.6003 422.534 289.575 5.1755 180.323 -1286.72 PRESSAVG: 2314900 679.917 58.8862 113.632 58.8862 473.798 -11.3788 116.809 -0.313136 -1135.97 GPRESSAVG: 2314900 673.656 66.2545 114.516 66.1194 477.737 -4.74496 117.847 5.93493 -1134.98 ENERGY: 2314900 6414.1202 12138.4132 4936.8591 267.5752 -113434.9799 1177.0065 2.3778 0.0000 35314.7462 -53183.8817 309.4058 -88498.6280 -52995.4406 309.0509 -12031.2954 20.9505 456354.1255 5.9162 5.4715 SMD 2315000 -18.1827 -5.48965 -17.7063 0 0 -22.8213 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2315000 -12135.8 -183.025 36.0305 -183.025 -12716.4 -156.356 50.0232 -157.241 -13826.9 GPRESSURE: 2315000 -45.7926 0.234205 5.05497 15.7158 -268.203 -235.504 129.312 -82.8169 -1801.72 PRESSAVG: 2315000 703.98 51.8596 24.2209 51.8596 428.259 0.470199 39.9738 -1.19626 -1151.98 GPRESSAVG: 2315000 712.562 46.5966 15.7896 54.3886 436.355 -9.01222 39.3764 -5.54201 -1148.93 TIMING: 2315000 CPU: 24218.3, 0.0229958/step Wall: 24218.3, 0.0229958/step, 31.5809 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2315000 6472.1790 12266.8570 4965.3988 254.2824 -113527.3733 1135.1227 1.9495 0.0000 35255.6069 -53175.9769 308.8877 -88431.5838 -52986.9583 308.6234 -12893.0370 -705.2369 455384.8068 -6.5789 -0.0033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2315000 WRITING COORDINATES TO DCD FILE AT STEP 2315000 WRITING COORDINATES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART VELOCITIES SMD 2315100 -18.1008 -5.70855 -17.6517 0 0 -42.1401 PRESSURE: 2315100 -10794.5 101.317 123.947 101.317 -11354.6 -103.671 138.403 -103.065 -12862.1 GPRESSURE: 2315100 1350.71 56.7493 102.862 69.4616 1207.86 -40.91 83.2127 -124.249 -546.301 PRESSAVG: 2315100 768.935 49.5289 186.034 49.5289 568.342 -113.402 203.336 -115.232 -1319.02 GPRESSAVG: 2315100 772.112 51.5554 181.428 37.7697 563.315 -106.082 210.549 -111.123 -1322.02 ENERGY: 2315100 6397.2997 12181.0625 5040.9691 255.8015 -113780.7835 1567.2972 1.7430 0.0000 35075.5032 -53261.1074 307.3097 -88336.6106 -53078.9520 308.3581 -11670.3871 670.7573 454603.3172 6.0851 4.4705 SMD 2315200 -18.2046 -6.00847 -17.8716 0 -0 33.916 PRESSURE: 2315200 -11518.8 112.146 130.998 112.146 -11818.4 -361.949 139.753 -370.81 -13909.3 GPRESSURE: 2315200 581.182 194.184 -21.11 124.526 338.593 -279.296 86.3183 -179.495 -1428.41 PRESSAVG: 2315200 743.014 21.2439 129.554 21.2439 640.822 -18.8152 142.303 -25.7426 -1399.84 GPRESSAVG: 2315200 737.149 17.7279 137.627 26.1391 646.626 -26.7096 135.37 -17.8996 -1398.69 ENERGY: 2315200 6370.4676 12132.7896 5010.3998 262.0787 -113514.9308 1297.4072 1.9021 0.0000 35059.1934 -53380.6924 307.1668 -88439.8857 -53197.6562 308.2515 -12415.4968 -169.5465 455954.5200 -5.3336 -4.9708 LDB: ============= START OF LOAD BALANCING ============== 24230.5 LDB: ============== END OF LOAD BALANCING =============== 24230.5 SMD 2315300 -18.0881 -6.29739 -18.1228 0 -0 120.833 PRESSURE: 2315300 -11227.1 -69.5873 134.777 -69.5873 -11351.3 -86.1046 134.99 -91.281 -13761.1 GPRESSURE: 2315300 663.409 -35.3484 266.484 -14.7182 765.914 -177.799 283.757 -138.907 -1358.2 PRESSAVG: 2315300 700.681 -29.6028 61.2599 -29.6028 597.652 -165.406 63.2605 -173.552 -1344.63 GPRESSAVG: 2315300 694.852 -24.5146 63.3573 -33.8825 592.748 -162.704 69.1114 -180.692 -1336.43 ENERGY: 2315300 6343.8972 12256.6961 4978.1551 257.1838 -113525.7396 1434.5241 0.6942 0.0000 34921.2705 -53333.3185 305.9585 -88254.5890 -53146.9864 307.0399 -12113.1771 23.7066 457416.4029 -15.4313 -16.2758 LDB: ============= START OF LOAD BALANCING ============== 24232.8 LDB: TIME 24232.8 LOAD: AVG 1.50951 MAX 1.53581 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22832 LDB: TIME 24232.8 LOAD: AVG 1.50951 MAX 1.53581 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22832 LDB: ============== END OF LOAD BALANCING =============== 24232.8 SMD 2315400 -18.3954 -6.49433 -17.5527 0 0 -77.5854 PRESSURE: 2315400 -11198.3 -37.14 276.379 -37.14 -11590.2 -184.87 275.216 -190.583 -13343.2 GPRESSURE: 2315400 871.406 -102.385 121.184 -47.7981 486.043 -19.2018 179.281 24.5826 -977.975 PRESSAVG: 2315400 642.056 -50.1455 102.913 -50.1455 671.33 -49.0801 103.297 -50.9409 -1289.25 GPRESSAVG: 2315400 642.469 -57.8949 94.2921 -54.6356 671.006 -48.8224 100.258 -45.4952 -1292.2 ENERGY: 2315400 6398.1927 12202.1249 5008.8256 247.2051 -113712.7266 1407.0363 0.6267 0.0000 35043.4323 -53405.2831 307.0288 -88448.7154 -53223.3531 306.9320 -12043.8644 126.4911 456151.0613 8.0451 7.0931 SMD 2315500 -18.3779 -6.41108 -17.2844 0 0 -171.143 PRESSURE: 2315500 -11942.3 -377.512 5.4946 -377.512 -11647.6 -40.2705 9.727 -43.4037 -13653.2 GPRESSURE: 2315500 100.063 -201.319 -7.77146 -257.772 343.852 -72.7798 23.3296 -73.65 -1455.37 PRESSAVG: 2315500 592.76 -118.908 71.5606 -118.908 651.628 6.44662 74.83 2.48311 -1348.19 GPRESSAVG: 2315500 597.96 -111.697 71.7684 -110.1 647.822 -2.46248 67.7004 -0.355928 -1354.05 ENERGY: 2315500 6344.3805 12339.1534 5025.7773 243.9128 -113609.2399 1268.9153 1.3186 0.0000 35046.3907 -53339.3913 307.0547 -88385.7820 -53149.7494 308.6396 -12414.3465 -337.1527 457016.2027 -34.6013 -36.0901 SMD 2315600 -18.1422 -6.71653 -17.5958 0 0 -63.2865 PRESSURE: 2315600 -11057.7 10.9565 81.964 10.9565 -11099.5 62.0689 82.8546 57.589 -13037.3 GPRESSURE: 2315600 1220.89 -99.0657 98.8912 52.8877 1078.51 -34.195 -19.9587 51.6324 -721.919 PRESSAVG: 2315600 708.393 -121.36 150.814 -121.36 569.399 -29.3042 155.045 -35.5014 -1234.45 GPRESSAVG: 2315600 712.068 -123.464 151.582 -125.522 581.068 -18.2452 154.103 -47.2738 -1229.34 ENERGY: 2315600 6377.3124 12290.8877 5053.3225 255.3637 -113881.9490 1529.8496 0.2583 0.0000 35042.2210 -53332.7338 307.0181 -88374.9548 -53149.2282 309.0140 -11731.4958 525.8293 455540.5911 14.4477 21.2661 SMD 2315700 -18.2463 -6.75423 -17.8943 0 -0 40.0413 PRESSURE: 2315700 -12225.8 17.7396 101.829 17.7396 -12235.3 170.488 89.9862 169.396 -13469.3 GPRESSURE: 2315700 511.351 -85.4215 -69.8408 6.66644 371.231 87.2133 -90.4645 254.266 -1284.04 PRESSAVG: 2315700 579.702 -88.3576 80.0786 -88.3576 665.726 -10.0637 74.5412 -9.96266 -1274.9 GPRESSAVG: 2315700 580.895 -85.6126 77.8394 -84.7791 666.327 -3.7947 76.6986 -9.5374 -1277.58 ENERGY: 2315700 6412.3138 12233.1488 5059.8599 255.2899 -113495.9594 1199.4609 1.0661 0.0000 34930.8769 -53403.9431 306.0426 -88334.8199 -53223.6925 307.9301 -12643.4661 -133.8206 457282.5646 -9.8226 -10.1188 SMD 2315800 -18.5206 -6.5423 -17.7901 0 -0 3.5125 PRESSURE: 2315800 -11739.9 -54.0363 192.002 -54.0363 -12231 89.4863 184.488 98.0283 -13948.4 GPRESSURE: 2315800 898.782 -56.1572 58.8664 -204.411 525.256 39.1944 219.172 -199.195 -1403.82 PRESSAVG: 2315800 668.043 -102.954 70.977 -102.954 540.257 -46.0076 61.8861 -39.8897 -1224.49 GPRESSAVG: 2315800 672.576 -95.6711 73.2281 -110.516 532.695 -51.984 54.8539 -36.7476 -1229.97 ENERGY: 2315800 6456.8222 12151.8417 4986.8089 251.5203 -113802.1803 1443.3911 2.0991 0.0000 35167.1511 -53342.5459 308.1127 -88509.6971 -53162.4435 307.3872 -12639.7407 6.7381 455958.0396 -5.3951 -8.2341 SMD 2315900 -18.3787 -6.10935 -17.7287 0 0 -18.1602 PRESSURE: 2315900 -11200 -277.751 34.1334 -277.751 -11898.3 365.761 34.7793 376.059 -13618.1 GPRESSURE: 2315900 1211.76 -170.8 -6.70336 -85.47 427.334 153.831 148.432 235.02 -1380.58 PRESSAVG: 2315900 799.784 -158.77 128.148 -158.77 577.553 41.3547 122.164 49.1233 -1313.43 GPRESSAVG: 2315900 790.636 -160.306 129.867 -145.985 566.095 36.7715 141.318 53.6752 -1312.02 ENERGY: 2315900 6329.1382 12261.0863 4976.4177 249.8595 -113849.1326 1422.4768 2.3405 0.0000 35345.2040 -53262.6096 309.6727 -88607.8136 -53072.9619 308.6493 -12238.8230 86.1696 455559.6110 21.3038 14.9049 SMD 2316000 -18.0393 -5.63158 -17.7404 0 0 -14.4372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2316000 -11251.8 -705.423 -153.069 -705.423 -11305.4 -82.8464 -149.876 -82.7993 -13789.1 GPRESSURE: 2316000 849.915 -222.009 -40.9048 -363.72 573.997 -149.354 17.8217 -220.627 -1386.34 PRESSAVG: 2316000 806.434 -261.087 36.3399 -261.087 491.165 -18.8632 38.0269 -15.0634 -1341.19 GPRESSAVG: 2316000 799.169 -255.002 43.5669 -260.277 496.349 -11.0194 26.2244 -20.1526 -1338.12 TIMING: 2316000 CPU: 24241.2, 0.0228885/step Wall: 24241.2, 0.0228885/step, 31.4271 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2316000 6342.8118 12109.0028 4981.3495 253.5799 -113462.7665 1325.0828 1.8236 0.0000 35139.2710 -53309.8452 307.8684 -88449.1162 -53120.3847 309.2348 -12115.4375 12.5234 456160.4633 -14.5308 -14.2013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2316000 WRITING COORDINATES TO DCD FILE AT STEP 2316000 WRITING COORDINATES TO RESTART FILE AT STEP 2316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2316000 FINISHED WRITING RESTART VELOCITIES SMD 2316100 -17.689 -5.88718 -18.0504 0 -0 92.9023 PRESSURE: 2316100 -10099.9 -192.908 42.4167 -192.908 -11103.8 -277.458 38.6147 -276.284 -12763.3 GPRESSURE: 2316100 1497.37 115.013 90.6648 70.772 817.878 -98.8159 105.344 -176.481 -701.607 PRESSAVG: 2316100 884.835 -81.6587 52.3825 -81.6587 536.5 -19.2933 51.3197 -19.1289 -1390.11 GPRESSAVG: 2316100 882.195 -83.5875 45.1693 -94.1591 542.623 -20.3169 52.8489 -13.4457 -1391.92 ENERGY: 2316100 6268.5267 12165.6171 5012.2973 241.6162 -113724.9425 1493.1009 1.8166 0.0000 35232.9793 -53308.9882 308.6895 -88541.9676 -53122.6392 307.4812 -11322.3634 537.8804 455200.4008 10.4068 10.9675 SMD 2316200 -17.9044 -6.18221 -17.8321 0 -0 16.7032 PRESSURE: 2316200 -11484.9 -167.418 340.665 -167.418 -11819.6 25.2284 346.511 34.7262 -13907.1 GPRESSURE: 2316200 430.001 -67.3974 365.807 103.609 59.5664 191.549 458.652 -135.148 -1648.33 PRESSAVG: 2316200 793.56 -142.895 75.2414 -142.895 520.295 -116.908 75.4925 -111.078 -1344.56 GPRESSAVG: 2316200 803.278 -163.939 71.0564 -135.16 517.993 -122.122 73.1519 -109.702 -1343.23 ENERGY: 2316200 6396.5666 12227.3769 5033.8201 246.8636 -113226.1619 997.6033 1.9126 0.0000 35041.0574 -53280.9614 307.0080 -88322.0188 -53085.3292 309.1473 -12403.8497 -386.2536 456455.8744 -10.2341 -7.3205 SMD 2316300 -17.9631 -6.31331 -17.8318 0 -0 16.2631 PRESSURE: 2316300 -10349.2 -411.422 191.942 -411.422 -11395.9 -136.535 196.051 -142.266 -12521.4 GPRESSURE: 2316300 1641.61 -200.476 196.527 -328.056 957.255 -40.2838 325.217 85.0136 -489.025 PRESSAVG: 2316300 760.81 -145.614 96.2072 -145.614 464.026 21.8505 100.97 25.4992 -1216.2 GPRESSAVG: 2316300 762.815 -125.557 93.9554 -145.795 464.82 33.5115 108.763 18.7775 -1217.85 ENERGY: 2316300 6304.8102 12177.2322 5049.6298 242.6313 -113537.6433 1344.2677 2.6329 0.0000 35156.5803 -53259.8588 308.0201 -88416.4392 -53078.6084 308.1253 -11422.1771 703.2790 454983.8870 2.8772 3.2617 SMD 2316400 -18.1904 -6.22921 -17.687 0 0 -34.4013 PRESSURE: 2316400 -11823 -441.036 154.344 -441.036 -12135 -402.179 158.177 -404.073 -14083.2 GPRESSURE: 2316400 381.151 -350.378 189.456 -180.168 201.55 -202.104 211.194 -189.37 -1675.61 PRESSAVG: 2316400 823.755 -95.4768 91.0912 -95.4768 558.321 -71.7567 96.0537 -78.9273 -1338.34 GPRESSAVG: 2316400 823.644 -98.0149 99.5687 -105.165 558.259 -77.7729 96.5379 -68.031 -1327.46 ENERGY: 2316400 6408.3869 12196.9892 5086.3836 249.4461 -113603.6534 1185.8859 2.3548 0.0000 35239.2079 -53234.9991 308.7440 -88474.2070 -53048.5979 308.3849 -12680.3722 -364.3046 455223.4821 14.5775 18.1484 SMD 2316500 -18.1685 -5.83854 -17.7197 0 0 -23.3801 PRESSURE: 2316500 -11825.3 -281.01 107.204 -281.01 -12436.4 -540.563 105.704 -548.33 -13317.2 GPRESSURE: 2316500 654.465 -271.135 96.1042 -60.3529 454.595 -186.06 91.3442 -145.711 -1087.63 PRESSAVG: 2316500 654.452 -110.922 188.307 -110.922 554.663 -94.2276 189.999 -99.4117 -1186.61 GPRESSAVG: 2316500 656.072 -117.922 183.716 -101.884 562.14 -98.7322 183.32 -104.671 -1191.43 ENERGY: 2316500 6201.0401 12345.6354 5000.1515 241.3858 -113359.0086 1072.7559 2.1210 0.0000 35231.2115 -53264.7072 308.6740 -88495.9187 -53076.8468 309.3031 -12526.2870 7.1440 455514.0205 7.5005 8.9286 SMD 2316600 -18.2282 -5.9447 -17.4982 0 0 -100.681 PRESSURE: 2316600 -11753.5 66.4443 426.689 66.4443 -11616.8 -346.006 425.772 -345.588 -13332.6 GPRESSURE: 2316600 694.959 -91.8815 216.395 29.8482 617.322 -101.157 496.261 -34.0191 -1169.72 PRESSAVG: 2316600 603.378 -56.177 88.6285 -56.177 579.43 -160.837 84.4717 -162.403 -1117.28 GPRESSAVG: 2316600 601.66 -47.007 86.8252 -61.8965 559.236 -153.104 83.9527 -166.391 -1119.64 ENERGY: 2316600 6315.0536 12315.4977 5050.9571 263.1441 -113503.2082 1366.7845 1.9451 0.0000 34959.4641 -53230.3620 306.2931 -88189.8261 -53039.5824 308.1624 -12234.3063 47.5216 456063.6782 21.8431 13.7520 SMD 2316700 -17.9202 -6.06092 -17.5929 0 0 -68.1212 PRESSURE: 2316700 -11983.2 -83.3246 298.807 -83.3246 -11503.3 -545.261 302.933 -532.449 -13732.1 GPRESSURE: 2316700 114.939 -157.779 101.735 -114.218 565.095 -248.901 88.2038 -145.072 -1421.43 PRESSAVG: 2316700 563.548 18.065 88.0851 18.065 495.067 -134.619 89.2112 -128.485 -1092.9 GPRESSAVG: 2316700 559.402 19.528 93.7651 23.6144 493.136 -135.045 90.7588 -125.441 -1093.83 ENERGY: 2316700 6384.9752 12201.4330 5008.8002 245.2649 -113286.0297 1271.7052 1.5264 0.0000 34907.3903 -53264.9345 305.8368 -88172.3248 -53088.9973 307.8539 -12406.1663 -247.1329 456627.1237 -11.4280 -13.7629 SMD 2316800 -17.9476 -5.94504 -17.6515 0 0 -48.1183 PRESSURE: 2316800 -12094.3 -52.0894 -21.84 -52.0894 -11795.2 -332.988 -19.1992 -324.713 -13211.9 GPRESSURE: 2316800 131.584 -249.725 -241.525 -134.155 429.829 -189.235 -120.873 -15.3725 -1194.56 PRESSAVG: 2316800 542.145 -73.7912 9.6972 -73.7912 481.823 -143.474 13.2144 -133.093 -1035.12 GPRESSAVG: 2316800 545.801 -78.5149 11.8084 -86.486 497.981 -149.848 0.1875 -137.444 -1037.46 ENERGY: 2316800 6340.5155 12272.5218 4957.2673 249.0253 -113472.9662 1225.2394 2.2496 0.0000 35236.6813 -53189.4661 308.7219 -88426.1474 -53000.3066 307.9668 -12367.1348 -211.0474 456162.9306 -3.7175 2.1075 SMD 2316900 -18.2728 -5.61009 -17.7424 0 0 -16.8921 PRESSURE: 2316900 -11790.1 -269.038 -85.2804 -269.038 -11377.7 -12.0191 -70.0387 -19.0972 -13281.6 GPRESSURE: 2316900 608.848 -38.8541 -140.472 -211.124 710.224 85.9804 -142.901 49.657 -1037.69 PRESSAVG: 2316900 531.403 -130.704 59.2339 -130.704 466.488 -48.3601 64.6824 -44.0398 -954.661 GPRESSAVG: 2316900 531.35 -131.612 58.441 -110.406 463.614 -47.8077 61.1697 -36.5243 -953.776 ENERGY: 2316900 6245.0578 12207.0289 5043.0021 249.0674 -113765.6412 1410.2716 0.8237 0.0000 35397.1612 -53213.2284 310.1279 -88610.3897 -53017.1003 309.1387 -12149.7956 93.7937 455644.9512 14.4102 13.7296 SMD 2317000 -18.0564 -5.88688 -17.7473 0 0 -15.5338 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2317000 -11872.1 -31.5765 483.016 -31.5765 -11593.8 -92.8186 483.852 -93.5308 -13550.6 GPRESSURE: 2317000 488.086 36.8699 295.281 70.9736 512.402 -62.2751 286.278 -112.326 -1253.65 PRESSAVG: 2317000 601.452 30.709 120.509 30.709 542.731 -53.8209 123.05 -52.2535 -1128.94 GPRESSAVG: 2317000 605.905 30.3807 126.624 22.2985 539.542 -52.1607 134.55 -67.3777 -1126.6 TIMING: 2317000 CPU: 24264.1, 0.0228905/step Wall: 24264.1, 0.0228905/step, 31.4236 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2317000 6412.0440 12301.8545 4977.5059 247.0659 -113566.9507 1294.4508 1.5230 0.0000 35158.9714 -53173.5351 308.0410 -88332.5065 -52990.5011 308.8030 -12338.8170 -84.3875 455847.7460 5.0809 6.2838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2317000 WRITING COORDINATES TO DCD FILE AT STEP 2317000 WRITING COORDINATES TO RESTART FILE AT STEP 2317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2317000 FINISHED WRITING RESTART VELOCITIES SMD 2317100 -18.5091 -6.20697 -17.965 0 -0 59.7674 PRESSURE: 2317100 -11771.7 -409.389 122.265 -409.389 -12298.9 -307.318 129.456 -310.875 -12771.9 GPRESSURE: 2317100 799.119 -375.691 138.362 -335.466 217.967 -239.663 -4.52338 -271.214 -815.932 PRESSAVG: 2317100 747.77 -106.282 125.443 -106.282 516.649 -81.6708 131.937 -83.4491 -1120 GPRESSAVG: 2317100 743.239 -109.383 122.415 -103.061 521.737 -82.1968 132.934 -75.3381 -1125.18 ENERGY: 2317100 6350.0716 12190.1721 5003.5490 240.8948 -113390.5958 1169.8807 1.4853 0.0000 35261.3807 -53173.1617 308.9383 -88434.5425 -52987.8861 308.6179 -12280.8308 67.0514 455817.5680 48.1410 46.5973 SMD 2317200 -18.5603 -6.59033 -17.9527 0 -0 55.1458 PRESSURE: 2317200 -11612.9 67.8357 0.24599 67.8357 -12304.9 -95.8373 0.838223 -107.032 -12818.6 GPRESSURE: 2317200 798.633 -198.241 64.341 -24.3192 405.696 -67.8161 -204.062 23.3043 -899.688 PRESSAVG: 2317200 671.451 -97.9365 53.1357 -97.9365 416.944 -110.227 54.5439 -116.878 -1154.89 GPRESSAVG: 2317200 673.546 -102.998 51.2383 -99.0983 413.611 -111.782 59.4717 -123.216 -1159.42 ENERGY: 2317200 6396.8268 12235.4705 5009.0774 228.9201 -113830.3395 1524.6324 0.9411 0.0000 35292.6241 -53141.8471 309.2120 -88434.4712 -52958.2507 308.7513 -12245.4443 101.5468 455483.8072 -22.1642 -24.0892 SMD 2317300 -18.3748 -6.41375 -18.0354 0 -0 83.5104 PRESSURE: 2317300 -11613.5 193.104 145.434 193.104 -12216.2 10.1965 146.066 3.96158 -13211 GPRESSURE: 2317300 505.47 142.312 184.975 285.343 414.711 81.0173 117.009 -146.2 -1170.1 PRESSAVG: 2317300 773.152 -49.2522 104.692 -49.2522 440.257 -4.84855 105.007 -9.45493 -1127.15 GPRESSAVG: 2317300 762.764 -37.4083 107.711 -61.3059 441.098 -1.26218 100.791 -11.0537 -1125.78 ENERGY: 2317300 6266.0027 12281.9249 4995.4100 244.5807 -113511.5378 1310.1963 0.8549 0.0000 35348.9896 -53063.5786 309.7059 -88412.5681 -52876.8199 309.6572 -12346.9101 -83.3079 455717.6430 28.7536 26.0289 SMD 2317400 -18.0138 -6.14051 -18.029 0 -0 80.9408 PRESSURE: 2317400 -10953.9 59.8341 128.983 59.8341 -11586.8 204.875 134.507 203.518 -12987.5 GPRESSURE: 2317400 861.965 -77.1937 186.02 54.148 665.426 30.4041 102.385 -145.772 -858.22 PRESSAVG: 2317400 624.832 -50.2969 126.003 -50.2969 476.262 21.8547 129.351 16.4012 -1169.46 GPRESSAVG: 2317400 628.474 -52.4431 126.438 -39.2284 476.815 20.7506 130.888 23.9944 -1163.65 ENERGY: 2317400 6309.5088 12371.9865 5031.5051 234.3810 -113554.4310 1225.4315 0.4093 0.0000 35270.5626 -53110.6462 309.0187 -88381.2087 -52925.2898 309.4112 -11842.7433 223.0570 455291.9209 -22.7890 -19.4529 SMD 2317500 -17.9288 -6.06486 -17.6761 0 0 -42.0169 PRESSURE: 2317500 -11367.3 -112.533 335.174 -112.533 -11973.1 -53.7628 339.535 -45.7464 -12818.8 GPRESSURE: 2317500 1008.88 18.1069 74.3788 -19.4525 690.098 -197.002 11.7207 89.4519 -868.039 PRESSAVG: 2317500 620.407 -25.0823 45.5481 -25.0823 463.509 119.359 50.6418 119.794 -1181.19 GPRESSAVG: 2317500 617.433 -26.5916 32.0093 -33.34 463.041 108.119 47.3745 130.238 -1177.96 ENERGY: 2317500 6402.3057 12216.8378 5015.7899 240.9526 -113699.6227 1340.2146 0.7237 0.0000 35301.3092 -53181.4892 309.2881 -88482.7984 -52996.9591 309.2299 -12053.0680 276.9790 455161.0833 -32.4236 -32.4957 SMD 2317600 -18.1459 -5.75931 -17.3168 0 0 -167.163 PRESSURE: 2317600 -11883.8 -354.706 -134.285 -354.706 -11841.3 277.589 -127.958 278.181 -12996.1 GPRESSURE: 2317600 439.145 -163.244 -113.199 -86.6556 397.927 177.341 -226.576 205.914 -1018.3 PRESSAVG: 2317600 630.535 -96.6659 -5.05193 -96.6659 361.86 193.76 0.217933 199.68 -1037.78 GPRESSAVG: 2317600 629.644 -97.6173 -4.24395 -88.2528 364.55 203.781 -7.97514 197.733 -1045.83 ENERGY: 2317600 6411.5749 12236.3366 4979.5653 248.5735 -113444.8641 1264.0211 0.2845 0.0000 35148.3417 -53156.1666 307.9479 -88304.5082 -52975.2617 309.0343 -12240.3935 -60.4099 456920.3081 -15.1279 -17.2107 SMD 2317700 -18.1952 -5.77834 -17.2051 0 0 -206.313 PRESSURE: 2317700 -11502.7 89.6489 284.954 89.6489 -12456.2 -47.532 296.618 -39.5766 -13274.3 GPRESSURE: 2317700 574.929 75.7128 130.583 19.465 68.5907 -59.6368 103.526 -65.7911 -1331.66 PRESSAVG: 2317700 753.033 -49.09 62.1939 -49.09 460.829 89.7655 69.6473 92.8511 -1354.96 GPRESSAVG: 2317700 760.063 -42.6833 66.7262 -45.4091 460.053 93.9155 82.7363 86.7918 -1348.16 ENERGY: 2317700 6401.7045 12399.5533 5015.8064 229.8039 -113725.2345 1316.5883 0.7581 0.0000 35209.3634 -53151.6567 308.4825 -88361.0201 -52974.0168 308.0808 -12411.0600 -229.3791 455181.4392 -47.0331 -42.6800 SMD 2317800 -18.1913 -6.01654 -17.6943 0 0 -36.726 PRESSURE: 2317800 -11581.5 210.918 11.1932 210.918 -11901.4 357.162 19.3806 361.559 -13295 GPRESSURE: 2317800 622.477 79.751 -42.7801 117.864 408.81 378.51 92.3354 379.772 -1171.53 PRESSAVG: 2317800 829.533 -2.18008 83.1808 -2.18008 371.325 83.9306 99.4109 84.8059 -987.492 GPRESSAVG: 2317800 829.979 4.99784 92.8883 -18.3333 374.021 77.5307 92.4063 100.186 -995.889 ENERGY: 2317800 6414.5886 12380.5300 4988.5231 239.5635 -113374.5158 1105.1759 1.1593 0.0000 35195.2145 -53049.7610 308.3586 -88244.9755 -52870.0686 309.0148 -12259.2934 -46.7469 455787.9960 71.1221 69.3704 SMD 2317900 -18.0389 -6.52961 -17.7844 0 0 -5.77798 PRESSURE: 2317900 -11670.7 -314.99 -299.025 -314.99 -11851.2 148.692 -288.152 154.773 -13266.2 GPRESSURE: 2317900 591.015 -289.412 -39.1719 -192.283 381.625 280.583 -188.584 165.454 -923.53 PRESSAVG: 2317900 692.79 -59.1923 24.3818 -59.1923 381.709 111.66 36.1058 118.949 -1152.84 GPRESSAVG: 2317900 689.723 -72.8568 27.3428 -54.6263 374.026 105.362 37.9113 114.099 -1142.26 ENERGY: 2317900 6349.9764 12318.7039 5000.8881 262.2814 -113386.0530 1075.3386 1.7007 0.0000 35327.2687 -53049.8952 309.5156 -88377.1639 -52864.2058 308.4121 -12262.6706 16.3699 456526.6243 -26.1138 -26.1693 SMD 2318000 -18.1041 -6.49695 -17.2531 0 0 -190.699 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2318000 -10982.3 -428.064 -207.343 -428.064 -11701.9 401.223 -203.144 404.208 -13136.4 GPRESSURE: 2318000 1231.69 -137.546 70.9031 -125.58 701.652 226.61 55.9408 426.625 -714.054 PRESSAVG: 2318000 821.459 -139.628 -60.8933 -139.628 354.669 69.2019 -52.6823 71.6792 -1115.02 GPRESSAVG: 2318000 816.933 -136.916 -68.1027 -115.904 367.055 78.2876 -53.5653 64.9257 -1121.49 TIMING: 2318000 CPU: 24287, 0.0229051/step Wall: 24287, 0.0229051/step, 31.4373 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2318000 6382.1820 12440.9365 5053.9687 244.8087 -113763.0207 1356.1016 1.0822 0.0000 35215.4332 -53068.5079 308.5357 -88283.9411 -52883.1233 309.3628 -11940.2101 406.4310 455605.1799 20.3681 20.8319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2318000 WRITING COORDINATES TO DCD FILE AT STEP 2318000 WRITING COORDINATES TO RESTART FILE AT STEP 2318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2318000 FINISHED WRITING RESTART VELOCITIES SMD 2318100 -18.0857 -6.16964 -17.4104 0 0 -136.389 PRESSURE: 2318100 -11777.1 -132.739 -116.931 -132.739 -11948.3 184.574 -112.664 197.274 -13620.7 GPRESSURE: 2318100 326.605 100.155 -82.8028 87.4171 287.955 -9.68885 84.2655 205.509 -1465.29 PRESSAVG: 2318100 670.787 -142.375 -39.9863 -142.375 423.959 214.323 -35.4774 222.059 -1086.61 GPRESSAVG: 2318100 680.455 -149.5 -34.5418 -159.104 409.197 201.474 -36.719 215.375 -1089.42 ENERGY: 2318100 6374.8002 12318.6997 5003.1437 246.3481 -113588.8824 1086.4740 1.3209 0.0000 35424.2275 -53133.8683 310.3650 -88558.0958 -52943.5714 310.1456 -12448.7032 -283.5760 456315.0698 2.7132 0.0770 SMD 2318200 -18.6513 -6.20471 -17.1636 0 0 -222.464 PRESSURE: 2318200 -11766.1 -232.031 -76.0601 -232.031 -11591.6 -103.623 -49.6782 -105.821 -12987.5 GPRESSURE: 2318200 556.879 -162.372 25.3394 -178.631 747.025 -223.658 95.2829 -236.384 -757.629 PRESSAVG: 2318200 716.241 -99.6259 -62.2854 -99.6259 428.271 94.8758 -54.0325 104.854 -1139.55 GPRESSAVG: 2318200 719.023 -100.72 -79.5829 -107.499 429.166 97.3637 -40.4047 117.947 -1137.53 ENERGY: 2318200 6421.8191 12345.2504 5002.8641 232.8398 -113325.0413 1104.2711 1.5355 0.0000 35117.4411 -53099.0203 307.6772 -88216.4614 -52910.4400 309.0590 -12115.0550 182.0918 456036.0340 1.6525 3.5543 SMD 2318300 -18.3215 -6.24078 -17.2387 0 0 -196.725 PRESSURE: 2318300 -11643.4 -282.778 178.543 -282.778 -11846.4 -243.916 188.598 -238.241 -13446.5 GPRESSURE: 2318300 691.131 5.49326 135.169 -66.9209 356.513 -111.7 158.314 -197.726 -1424.05 PRESSAVG: 2318300 657.588 -11.6631 28.042 -11.6631 462.547 105.784 42.1723 110.809 -986.16 GPRESSAVG: 2318300 650.08 -5.43542 32.4849 -1.39577 466.798 108.272 33.5951 109.738 -987.345 ENERGY: 2318300 6374.1926 12151.3379 5025.7811 240.5404 -113511.3017 1041.5903 0.8574 0.0000 35455.9896 -53221.0123 310.6433 -88677.0019 -53035.1331 309.0409 -12312.1128 -125.4679 454757.2027 44.6582 43.1777 SMD 2318400 -18.0931 -6.14185 -17.4655 0 0 -118.291 PRESSURE: 2318400 -11324.7 -190.295 195.003 -190.295 -11384.9 83.5046 203.088 83.7617 -12878.5 GPRESSURE: 2318400 769.689 -93.1615 320.951 -273.825 691.384 228.026 400.228 -37.9314 -1207.64 PRESSAVG: 2318400 658.376 -142.257 -47.3277 -142.257 470.371 -23.7014 -36.6279 -18.5459 -1118.02 GPRESSAVG: 2318400 653.028 -142.658 -39.1886 -155.18 468.504 -14.1262 -42.5858 -27.0448 -1120.8 ENERGY: 2318400 6327.9875 12363.7105 5083.9191 240.1217 -113633.2734 1224.7027 0.8197 0.0000 35085.1514 -53306.8609 307.3943 -88392.0123 -53123.6802 308.4433 -11862.7018 84.4774 455098.5618 3.5747 0.2445 SMD 2318500 -18.0823 -5.80246 -17.8799 0 -0 25.3184 PRESSURE: 2318500 -11112.1 -541.088 248.906 -541.088 -12097.9 97.2673 252.983 100.627 -13203 GPRESSURE: 2318500 1022.2 -244.528 274.995 -367.696 365.17 -147.947 214.209 -96.0106 -1017.12 PRESSAVG: 2318500 644.699 -183.187 76.8358 -183.187 459.027 24.3929 80.7005 24.7801 -1119.96 GPRESSAVG: 2318500 647.667 -181.074 69.6249 -189.356 472.453 11.5363 85.7571 30.9275 -1113.71 ENERGY: 2318500 6473.5965 12222.5799 5020.8242 262.1615 -113536.0376 1202.5131 1.1919 0.0000 35180.2772 -53172.8933 308.2277 -88353.1705 -52991.0343 308.6551 -12137.6508 123.4164 455999.2022 -5.4128 2.1367 SMD 2318600 -18.1465 -5.36245 -17.9821 0 -0 60.4961 PRESSURE: 2318600 -11512.6 -90.4093 -164.47 -90.4093 -12292.7 -187.049 -155.848 -183.079 -13272.4 GPRESSURE: 2318600 630.263 -77.3317 -51.7344 10.1489 167.139 -61.9884 -155.637 -234.088 -1241.24 PRESSAVG: 2318600 644.953 -117.225 98.4881 -117.225 443.493 -50.3697 104.81 -47.1264 -1191.27 GPRESSAVG: 2318600 649.596 -126.465 98.0068 -106.335 430.886 -42.6798 102.173 -48.3235 -1191.7 ENERGY: 2318600 6352.5633 12345.8014 5015.3914 247.8708 -113746.0270 1411.1227 1.1662 0.0000 35163.8468 -53208.2644 308.0838 -88372.1112 -53025.4879 309.1091 -12359.2452 -147.9474 455511.1888 -34.2763 -37.0743 SMD 2318700 -17.8992 -5.31523 -17.78 0 0 -10.0584 PRESSURE: 2318700 -11618.5 -412.314 -217.194 -412.314 -11502.4 -76.2009 -207.471 -54.176 -13057.1 GPRESSURE: 2318700 547.878 -556.119 -259.127 -383.516 848.921 85.1941 -181.911 -100.374 -837.604 PRESSAVG: 2318700 658.062 -191.694 -12.4088 -191.694 604.551 -15.6823 3.2755 -5.41001 -1112.57 GPRESSAVG: 2318700 654.982 -186.413 -10.3668 -192.257 611.879 -12.9425 3.05804 -2.12986 -1115.36 ENERGY: 2318700 6338.7212 12269.1035 5021.4522 242.8228 -113458.6840 1191.9888 1.7657 0.0000 35132.9413 -53259.8885 307.8130 -88392.8298 -53072.4890 308.7177 -12059.3129 186.3984 455826.7159 50.0130 50.4995 SMD 2318800 -18.0133 -5.94694 -17.5588 0 0 -87.2802 PRESSURE: 2318800 -11490.9 -26.6152 229.059 -26.6152 -12257.5 -136.285 238.087 -129.087 -13302.5 GPRESSURE: 2318800 674.75 -91.06 207.885 -74.8863 321.085 1.2099 86.427 4.86799 -1093.33 PRESSAVG: 2318800 589.135 -134.121 -30.9313 -134.121 545.185 63.724 -22.3186 75.5232 -1167.92 GPRESSAVG: 2318800 588.298 -142.167 -31.1192 -119.815 543.091 51.2942 -14.0179 78.1661 -1165.21 ENERGY: 2318800 6331.0877 12206.8658 5006.7715 243.3470 -113406.0406 1154.7239 1.0029 0.0000 35171.6361 -53290.6058 308.1520 -88462.2420 -53103.3397 308.2634 -12350.3303 -32.4988 456168.8621 -11.1987 -11.2728 SMD 2318900 -18.2795 -6.14658 -17.7117 0 0 -34.5113 PRESSURE: 2318900 -11425.3 -60.1788 468.113 -60.1788 -11564.3 47.4148 472.16 50.82 -12875 GPRESSURE: 2318900 487.204 -120.701 385.255 -114.038 351.977 -24.9523 426.035 85.7399 -831.955 PRESSAVG: 2318900 572.032 -40.5621 109.686 -40.5621 538.573 -22.4192 116.479 -17.7805 -1200.61 GPRESSAVG: 2318900 572.441 -34.5749 113.922 -35.6292 524.485 -18.1632 112.019 -19.8178 -1202.61 ENERGY: 2318900 6418.0510 12285.3911 4974.6974 232.4804 -113522.7771 1190.4787 0.7717 0.0000 35085.7992 -53335.1076 307.4000 -88420.9068 -53147.7103 308.1038 -11954.9024 2.4086 456860.7241 -30.0019 -35.2273 SMD 2319000 -18.2322 -6.04266 -17.8331 0 -0 7.33063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2319000 -11116.8 -132.129 110.945 -132.129 -11394.6 86.8205 120.531 81.3323 -13826.8 GPRESSURE: 2319000 704.203 -140.109 141.328 -110.136 681.515 37.1864 69.9927 -14.6763 -1620.82 PRESSAVG: 2319000 579.292 -14.0074 85.7496 -14.0074 608.128 11.9863 90.6675 10.7754 -1260.1 GPRESSAVG: 2319000 583.189 -7.7458 89.8357 -10.926 608.606 18.8387 81.0232 -0.43548 -1252.16 TIMING: 2319000 CPU: 24309.8, 0.022854/step Wall: 24309.8, 0.022854/step, 31.3607 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2319000 6425.8242 12247.0754 5010.0568 259.1606 -113856.8360 1415.3091 0.6215 0.0000 35103.7840 -53395.0043 307.5575 -88498.7883 -53200.2105 308.3047 -12112.7380 -78.3670 456359.9454 -24.2272 -20.1211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2319000 WRITING COORDINATES TO DCD FILE AT STEP 2319000 WRITING COORDINATES TO RESTART FILE AT STEP 2319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2319000 FINISHED WRITING RESTART VELOCITIES SMD 2319100 -18.1941 -5.98677 -17.6 0 0 -74.0054 PRESSURE: 2319100 -11056.8 134.935 164.548 134.935 -11404.9 332.52 170.52 328.081 -12721.1 GPRESSURE: 2319100 673.828 42.3644 85.532 259.651 897.699 159.531 -0.583443 292.387 -798.13 PRESSAVG: 2319100 585.359 18.3656 146.277 18.3656 615.874 77.4193 154.314 69.1492 -1243.8 GPRESSAVG: 2319100 588.531 20.451 144.432 2.92366 620.811 77.1504 159.96 60.5273 -1246.45 ENERGY: 2319100 6382.8999 12210.2983 4955.1500 267.7143 -113767.3621 1397.3343 0.9521 0.0000 35219.8916 -53333.1216 308.5748 -88553.0132 -53148.8234 308.1017 -11727.6190 257.7990 456194.9099 -14.1894 -12.3682 SMD 2319200 -18.1203 -6.15709 -17.4371 0 0 -130.922 PRESSURE: 2319200 -11928 -304.388 -65.324 -304.388 -11541.7 276.386 -60.9085 273.955 -13641.9 GPRESSURE: 2319200 119.07 -274.463 -39.6093 -119.55 312.091 66.4276 -17.3879 141.699 -1745.45 PRESSAVG: 2319200 663.877 -81.0498 63.7393 -81.0498 614.731 6.06749 69.8071 2.53272 -1224.32 GPRESSAVG: 2319200 660.141 -96.1095 53.2814 -90.0194 615.783 7.25424 67.5476 10.8976 -1226.18 ENERGY: 2319200 6525.1844 12322.7922 4901.9723 242.8384 -113700.4536 1128.8322 1.5268 0.0000 35310.4069 -53266.9002 309.3678 -88577.3072 -53083.0966 309.1895 -12370.5443 -438.0963 456179.3989 18.0961 16.5826 LDB: ============= START OF LOAD BALANCING ============== 24322.1 LDB: ============== END OF LOAD BALANCING =============== 24322.1 SMD 2319300 -17.6096 -6.23979 -17.4865 0 0 -114.111 PRESSURE: 2319300 -11595.7 -206.839 -196.971 -206.839 -11207.8 173.719 -191.685 174.149 -13254.4 GPRESSURE: 2319300 683.953 47.1226 20.9151 33.53 886.242 -9.24768 28.7556 45.0493 -734.195 PRESSAVG: 2319300 628.232 -95.5202 8.70589 -95.5202 557.945 142.081 11.082 141.364 -1202.29 GPRESSAVG: 2319300 638.518 -76.8711 9.57475 -85.1732 561.368 133.081 11.7457 141.67 -1203.04 ENERGY: 2319300 6374.8708 12245.4771 5029.1511 260.1676 -113875.6814 1513.3054 0.6805 0.0000 35212.7523 -53239.2766 308.5122 -88452.0289 -53052.4687 309.5913 -12019.2875 278.6668 455014.3257 -5.3724 -1.0514 LDB: ============= START OF LOAD BALANCING ============== 24324.4 LDB: TIME 24324.4 LOAD: AVG 1.50738 MAX 1.53747 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22426 LDB: TIME 24324.4 LOAD: AVG 1.50738 MAX 1.53747 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22426 LDB: ============== END OF LOAD BALANCING =============== 24324.4 SMD 2319400 -17.2374 -5.7458 -17.71 0 0 -36.826 PRESSURE: 2319400 -12071.6 -98.7284 32.8016 -98.7284 -11875.4 73.7029 43.0752 73.2695 -14029 GPRESSURE: 2319400 357.555 35.4369 -8.64241 -58.4782 610.602 106.1 69.3235 -31.1952 -1620.35 PRESSAVG: 2319400 590.671 -26.5516 21.2667 -26.5516 608.945 49.7741 28.8775 45.138 -1214.12 GPRESSAVG: 2319400 595.378 -29.179 26.9182 -32.2058 610.334 61.4931 26.8047 38.5705 -1215.56 ENERGY: 2319400 6370.3563 12214.1633 4989.4946 254.2930 -113330.4330 1011.5962 0.7428 0.0000 35274.2770 -53215.5099 309.0513 -88489.7869 -53019.5617 309.2101 -12658.6812 -217.3963 455643.5489 -4.8361 -3.2836 SMD 2319500 -17.7303 -5.75216 -17.742 0 0 -26.0694 PRESSURE: 2319500 -11406 -43.732 186.294 -43.732 -11579.3 135.574 199.286 140.457 -13282.7 GPRESSURE: 2319500 925.779 67.2523 119.029 -123.256 905.791 70.2707 77.4074 137.941 -990.929 PRESSAVG: 2319500 539.471 66.5986 33.2299 66.5986 684.787 118.091 44.519 119.571 -1222.04 GPRESSAVG: 2319500 519.91 54.7447 45.5588 62.2302 680.165 109.108 56.5787 131.617 -1222.16 ENERGY: 2319500 6302.7745 12275.5418 5020.8754 240.9353 -113433.3174 1131.5392 1.5768 0.0000 35181.8423 -53278.2321 308.2414 -88460.0744 -53081.2247 308.4971 -12089.3700 280.2135 455482.1882 0.7389 -7.3627 SMD 2319600 -18.1745 -6.20043 -17.6492 0 0 -58.6353 PRESSURE: 2319600 -11370.2 40.5678 142.106 40.5678 -11352.1 319.617 154.391 322.429 -13563 GPRESSURE: 2319600 547.891 -70.4211 112.403 19.6095 815.636 -129.985 -49.6488 136.831 -1315.4 PRESSAVG: 2319600 631.638 -68.1192 109.165 -68.1192 731.237 138.346 120.418 141.968 -1186.01 GPRESSAVG: 2319600 637.106 -64.5699 91.1914 -61.579 722.28 136.49 114.786 136.218 -1186.19 ENERGY: 2319600 6399.1580 12293.9892 5020.0181 237.1862 -113517.6023 1091.3996 1.2147 0.0000 35257.7872 -53216.8493 308.9068 -88474.6366 -53034.2844 308.4225 -12095.0883 16.0410 456134.0044 58.9546 57.7312 SMD 2319700 -18.1891 -6.46257 -17.6032 0 0 -74.9666 PRESSURE: 2319700 -12045.6 -147.051 -79.5782 -147.051 -12024.6 -141.956 -60.3081 -137.135 -13385.5 GPRESSURE: 2319700 -146.396 -82.7306 -22.3321 -108.267 63.3466 -154.804 -165.082 -0.920072 -1443.32 PRESSAVG: 2319700 487.405 58.1194 3.22114 58.1194 627.068 45.263 18.6889 50.246 -1174.43 GPRESSAVG: 2319700 486.482 71.4128 3.1738 59.9098 636.325 52.6576 17.9305 61.7057 -1176.83 ENERGY: 2319700 6560.1316 12283.4379 4994.4781 246.1379 -113602.6648 1129.0094 2.4785 0.0000 35169.0188 -53217.9727 308.1291 -88386.9915 -53032.2462 308.9442 -12485.2466 -508.7893 456185.3076 -19.9871 -18.0072 SMD 2319800 -18.0272 -6.23656 -17.5356 0 0 -98.8057 PRESSURE: 2319800 -11362.6 53.9544 170.545 53.9544 -10682.5 -302.28 183.134 -290.9 -12837.7 GPRESSURE: 2319800 700.883 92.4162 186.038 34.98 1146.93 -309.526 -116.961 -301.978 -814.445 PRESSAVG: 2319800 500.258 -31.8799 22.9928 -31.8799 733.181 -18.6483 37.6448 -10.947 -1166.89 GPRESSAVG: 2319800 506.226 -39.9583 29.4419 -24.3769 725.883 -16.2979 34.7843 -6.12963 -1166.06 ENERGY: 2319800 6532.0625 12174.4549 4995.0265 255.8898 -113705.2419 1308.4413 2.0944 0.0000 35165.0670 -53272.2054 308.0944 -88437.2724 -53089.0427 309.6078 -11627.5932 344.4569 455891.6427 22.1835 22.0165 SMD 2319900 -17.775 -6.18358 -17.5454 0 0 -95.7553 PRESSURE: 2319900 -11312.7 -224.399 202.448 -224.399 -11344.5 -68.4595 223.076 -59.3097 -13478.9 GPRESSURE: 2319900 790.426 -245.325 250.56 -208.251 958.178 -5.36803 296.549 -116.086 -1336.16 PRESSAVG: 2319900 480.898 -63.3146 61.9154 -63.3146 721.095 33.0381 78.3916 43.2969 -1283.88 GPRESSAVG: 2319900 482.163 -63.687 61.3981 -64.7884 732.414 15.1787 74.9717 32.8451 -1278.5 ENERGY: 2319900 6335.6935 12306.6891 4990.1938 245.4660 -113380.0199 1119.3539 3.2330 0.0000 35148.8909 -53230.4997 307.9527 -88379.3906 -53038.2870 308.2501 -12045.3825 137.4814 456221.1081 -27.2957 -21.3060 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2320000 -18.0032 -6.17807 -17.6951 0 0 -44.1009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2320000 -12159.8 146.07 526.895 146.07 -11807.5 -136.391 540.794 -140.339 -14017 GPRESSURE: 2320000 165.629 118.597 396.622 -36.5401 516.151 -271.532 317.724 -136.303 -1723.14 PRESSAVG: 2320000 654.31 -43.7461 40.8946 -43.7461 737.764 -37.7795 55.7479 -34.4137 -1292.31 GPRESSAVG: 2320000 650.66 -39.2141 35.7212 -49.6561 737.019 -20.4336 60.6927 -28.2743 -1293.02 TIMING: 2320000 CPU: 24332.8, 0.0229481/step Wall: 24332.8, 0.0229481/step, 31.4835 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320000 6355.0210 12232.3872 4971.6971 244.8762 -113404.5304 948.0050 1.7827 0.0000 35392.8605 -53257.9007 310.0902 -88650.7612 -53063.4619 309.2128 -12661.4490 -347.1187 456102.1087 33.2553 31.5527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2320000 WRITING COORDINATES TO DCD FILE AT STEP 2320000 WRITING COORDINATES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART VELOCITIES SMD 2320100 -18.2224 -5.92843 -17.8881 0 -0 22.6152 PRESSURE: 2320100 -11795.2 -174.305 208.898 -174.305 -11756.7 -187.696 216.598 -192.374 -13738.2 GPRESSURE: 2320100 440.922 -161.685 352.341 -49.2777 548.392 -164.1 238.158 -9.34622 -1473.05 PRESSAVG: 2320100 677.708 -3.45507 34.0259 -3.45507 608.012 81.0267 44.8876 77.0899 -1337.75 GPRESSAVG: 2320100 677.126 -5.15793 40.9875 -2.08522 602.291 76.034 44.0901 66.1769 -1340.17 ENERGY: 2320100 6339.8547 12287.0612 5040.6175 238.7729 -113539.0623 995.5026 1.3448 0.0000 35375.2453 -53260.6632 309.9359 -88635.9086 -53071.7604 309.5571 -12430.0275 -161.2459 455581.1109 -17.3438 -20.2509 SMD 2320200 -18.4914 -5.98215 -17.8001 0 0 -8.31929 PRESSURE: 2320200 -11486 -64.3041 -95.7296 -64.3041 -12136.8 -295.454 -86.9709 -297.556 -13863.6 GPRESSURE: 2320200 678.266 -93.9947 -123.12 -10.2233 416.997 -217.799 -89.0604 -70.1472 -1388.81 PRESSAVG: 2320200 718.493 13.6539 -44.7718 13.6539 633.847 87.4916 -29.6493 80.3989 -1372.64 GPRESSAVG: 2320200 722.74 10.7724 -48.1424 21.3298 633.517 96.1355 -32.2334 82.2011 -1375.45 ENERGY: 2320200 6395.3719 12378.4958 4997.4757 229.5256 -113499.9440 994.0538 0.9505 0.0000 35154.5572 -53349.5136 308.0024 -88504.0708 -53163.4271 308.8674 -12495.5029 -97.8507 455774.3919 -6.7683 -6.3986 SMD 2320300 -18.6209 -6.19194 -17.5177 0 0 -106.764 PRESSURE: 2320300 -11223.5 -16.9464 94.0472 -16.9464 -11397.8 466.856 98.2017 466.396 -13993.9 GPRESSURE: 2320300 897.341 75.2124 60.8321 68.8565 714.837 -4.20619 216.904 124.561 -1471.18 PRESSAVG: 2320300 654.546 61.5511 38.0342 61.5511 640.802 99.0616 48.7853 93.0259 -1276.19 GPRESSAVG: 2320300 647.453 57.2282 50.3574 55.9928 645.408 86.7913 57.0037 105.183 -1276.66 ENERGY: 2320300 6333.4543 12328.3334 5020.0316 258.5414 -113684.1330 1246.7084 0.6832 0.0000 35241.9167 -53254.4639 308.7678 -88496.3806 -53063.3482 309.0092 -12205.0686 46.9992 455304.6839 6.3872 5.3991 SMD 2320400 -18.588 -6.13969 -17.7498 0 0 -26.4778 PRESSURE: 2320400 -11437 1.03081 76.6265 1.03081 -11516.1 523.738 82.6684 519.56 -13821.6 GPRESSURE: 2320400 877.009 -66.6521 -0.507772 118.502 442.096 179.728 184.994 235.382 -1497 PRESSAVG: 2320400 801.748 32.2263 35.4762 32.2263 602.389 120.966 39.6814 117.405 -1419.38 GPRESSAVG: 2320400 798.256 34.3244 35.4237 31.5348 599.941 126.334 39.6569 101.938 -1418.8 ENERGY: 2320400 6383.9353 12140.7728 4983.6903 253.7611 -113586.3582 1228.3310 0.9013 0.0000 35263.2242 -53331.7422 308.9544 -88594.9664 -53148.4970 308.5181 -12258.2163 -59.2994 456271.0097 -5.0807 -6.8687 SMD 2320500 -18.7513 -6.61749 -17.9523 0 -0 43.5356 PRESSURE: 2320500 -11413 101.64 64.6607 101.64 -11376.7 334.307 73.6224 326.491 -13870.1 GPRESSURE: 2320500 633.451 54.8365 32.1184 68.7933 528.145 233.609 182.056 233.251 -1564.82 PRESSAVG: 2320500 607.951 80.0212 23.8726 80.0212 627.052 69.9501 33.784 65.9086 -1216.78 GPRESSAVG: 2320500 613.772 80.1794 24.7458 72.8392 631.395 79.5136 31.6381 64.6625 -1221.49 ENERGY: 2320500 6375.5259 12237.1837 4989.1550 231.9706 -113558.6387 1051.7786 0.9557 0.0000 35227.3251 -53444.7441 308.6399 -88672.0692 -53257.6914 307.7910 -12219.9182 -134.4085 456689.2968 6.0739 7.8927 SMD 2320600 -18.8162 -6.68014 -18.0386 0 -0 73.1667 PRESSURE: 2320600 -11490.2 276.755 -402.52 276.755 -11321.7 -128.58 -397.64 -125.541 -13208.1 GPRESSURE: 2320600 673.887 140.281 -157.457 339.801 800.845 82.0581 -247.532 18.8608 -1018.05 PRESSAVG: 2320600 544.51 20.0951 82.4661 20.0951 551.976 50.7915 95.8304 50.5768 -1142.52 GPRESSAVG: 2320600 546.614 19.6581 76.7176 24.776 549.014 53.3989 92.3197 57.9042 -1145.49 ENERGY: 2320600 6333.9448 12200.8027 4927.6716 256.7933 -113429.5149 1116.4017 1.2085 0.0000 35176.5442 -53416.1480 308.1950 -88592.6923 -53233.3593 308.3322 -12006.6517 152.2263 455557.2725 -15.3451 -16.6210 SMD 2320700 -18.3815 -6.57728 -17.4568 0 0 -129.302 PRESSURE: 2320700 -11357.4 48.3945 31.6101 48.3945 -11499.1 22.8604 46.1361 28.2624 -14103.5 GPRESSURE: 2320700 839.611 -78.4687 -222.273 54.7861 602.317 -59.368 20.7473 -134.266 -1754.66 PRESSAVG: 2320700 760.056 6.5355 37.8891 6.5355 601.746 -2.18401 46.7951 1.74926 -1333.81 GPRESSAVG: 2320700 755.746 2.36459 33.3826 8.3958 597.565 -13.0807 45.0288 3.15632 -1331.66 ENERGY: 2320700 6407.6528 12353.3906 4938.3332 241.0370 -113495.2559 1283.0662 1.5975 0.0000 34827.9888 -53442.1899 305.1412 -88270.1786 -53251.2083 307.5118 -12320.0089 -104.2427 456510.4347 9.3303 7.2162 SMD 2320800 -18.0193 -6.74403 -16.8749 0 0 -331.813 PRESSURE: 2320800 -11451.4 -129.463 -317.35 -129.463 -11909.6 -70.9809 -296.047 -58.4112 -13815.8 GPRESSURE: 2320800 631.804 -145.792 -296.926 81.9431 338.959 92.1705 -183.721 209.497 -1898.58 PRESSAVG: 2320800 799.214 42.0548 138.194 42.0548 435.131 51.9827 156.124 61.1909 -1296.52 GPRESSAVG: 2320800 802.149 50.8835 145.481 36.9128 434.198 45.2968 160.4 65.7107 -1298.91 ENERGY: 2320800 6429.2741 12230.5879 4963.8725 258.0449 -113428.8868 1035.3582 2.7242 0.0000 35083.7670 -53425.2580 307.3821 -88509.0249 -53241.9920 307.1517 -12392.2707 -309.2710 456811.1885 -20.7260 -20.8538 SMD 2320900 -18.2417 -7.30294 -16.9516 0 0 -305.489 PRESSURE: 2320900 -11976.6 70.2224 145.087 70.2224 -11659.7 -122.502 153.907 -111.701 -13644.8 GPRESSURE: 2320900 370.975 69.5119 212.982 -42.872 490.357 -46.7277 169.923 65.893 -1483.63 PRESSAVG: 2320900 688.091 -16.7431 159.109 -16.7431 645.098 56.9984 172.148 71.5765 -1296.03 GPRESSAVG: 2320900 696.199 -16.8992 160.89 -22.6787 647.983 61.879 165.81 71.3416 -1294.41 ENERGY: 2320900 6431.9561 12246.6219 4944.4375 241.1931 -113579.2332 1224.8346 3.1877 0.0000 35127.3950 -53359.6072 307.7644 -88487.0022 -53168.0130 307.8887 -12427.0458 -207.4328 455820.0606 12.3850 16.5907 SMD 2321000 -18.9046 -7.07522 -17.2496 0 0 -202.322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2321000 -11854 230.063 345.583 230.063 -11503.2 353.52 353.274 362.628 -12426.2 GPRESSURE: 2321000 571.226 94.0517 250.089 189.601 785.299 296.113 254.112 201.444 -384.654 PRESSAVG: 2321000 591.56 -9.54837 111.135 -9.54837 597.643 157.584 119.508 168.511 -1242.98 GPRESSAVG: 2321000 584.315 -0.567553 108.044 -0.442118 600.826 160.46 120.152 158.77 -1244.13 TIMING: 2321000 CPU: 24355.7, 0.0229447/step Wall: 24355.7, 0.0229447/step, 31.4725 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2321000 6406.7856 12353.8542 4961.8382 239.3486 -113620.8555 1213.2747 2.0603 0.0000 35166.7403 -53276.9536 308.1091 -88443.6940 -53096.4196 308.0558 -11927.7935 323.9570 455164.1393 -17.9248 -19.6633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2321000 WRITING COORDINATES TO DCD FILE AT STEP 2321000 WRITING COORDINATES TO RESTART FILE AT STEP 2321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2321000 FINISHED WRITING RESTART VELOCITIES SMD 2321100 -18.7157 -6.34363 -17.5639 0 0 -93.4779 PRESSURE: 2321100 -11397.1 -48.6911 209.893 -48.6911 -12609.2 28.9648 215.055 27.8839 -13643.4 GPRESSURE: 2321100 689.994 -131.096 -20.7643 -32.5688 -147.733 -125.657 21.3126 40.623 -1273.46 PRESSAVG: 2321100 699.042 -33.2533 62.784 -33.2533 538.743 64.1573 69.8977 67.1468 -1262.04 GPRESSAVG: 2321100 694.174 -37.6932 55.0374 -35.7244 538.321 49.3054 68.921 69.2652 -1250.53 ENERGY: 2321100 6503.4347 12221.4535 4972.5485 257.3016 -113473.4454 1084.2731 1.1791 0.0000 35129.5470 -53303.7079 307.7832 -88433.2549 -53124.2298 308.8031 -12549.9033 -243.7337 456124.9253 -8.0849 -6.0127 SMD 2321200 -18.4721 -5.80827 -17.7113 0 0 -42.6199 PRESSURE: 2321200 -11777 200.395 651.241 200.395 -11804 279.626 648.818 270.543 -13322.2 GPRESSURE: 2321200 450.968 -41.7145 379.582 51.1246 427.223 13.4796 249.543 -9.66977 -1219.77 PRESSAVG: 2321200 663.199 19.8575 211.938 19.8575 485.234 9.28003 211.727 4.7029 -1142.39 GPRESSAVG: 2321200 671.354 15.0968 220.909 20.3004 477.6 30.3612 216.788 3.15426 -1144.59 ENERGY: 2321200 6487.7109 12343.8809 5024.3404 251.6314 -113727.3822 1372.3950 1.2090 0.0000 35071.0388 -53175.1758 307.2706 -88246.2146 -52994.4857 308.7396 -12301.1041 -113.8584 454821.7632 2.0146 1.4564 SMD 2321300 -18.5033 -6.16789 -17.784 0 0 -17.7182 PRESSURE: 2321300 -11830.6 234.105 376.08 234.105 -11708.1 66.4358 378.802 48.2817 -12899.6 GPRESSURE: 2321300 325.854 19.8593 -12.0277 77.8691 709.27 -187.557 232.462 37.9131 -842.537 PRESSAVG: 2321300 571.867 -58.733 182.781 -58.733 567.813 18.9166 183.219 7.14448 -1179.42 GPRESSAVG: 2321300 568.528 -58.3894 174.827 -65.7814 566.255 17.2738 176.38 3.54091 -1190.12 ENERGY: 2321300 6372.5485 12321.2244 4990.1360 257.6386 -113312.6228 1049.1968 1.3201 0.0000 35110.8459 -53209.7125 307.6194 -88320.5584 -53022.6038 308.1381 -12146.0991 64.1954 456116.8277 -13.2469 -18.4456 SMD 2321400 -18.3252 -6.50948 -17.8978 0 -0 21.4802 PRESSURE: 2321400 -11423.8 -203.699 327.419 -203.699 -11702.2 -236.631 330.373 -250.737 -13227.5 GPRESSURE: 2321400 399.703 -258.898 163.072 16.7938 441.72 -169.196 99.3993 -0.0593574 -1188.09 PRESSAVG: 2321400 567.008 -20.7867 78.7612 -20.7867 683.646 26.9348 82.1903 6.61758 -1229.55 GPRESSAVG: 2321400 562.136 -31.0795 78.6563 -10.6387 694.59 15.269 92.8739 12.9346 -1228.57 ENERGY: 2321400 6366.4090 12382.6083 4989.4930 255.6423 -113641.4501 1264.5368 1.2243 0.0000 35200.6584 -53180.8779 308.4063 -88381.5364 -52993.5564 308.6991 -12117.8369 -115.5564 456840.2202 7.0333 9.3842 SMD 2321500 -18.1963 -6.67645 -17.4872 0 0 -121.515 PRESSURE: 2321500 -11442.9 -717.331 -127.697 -717.331 -11402.7 -303.243 -121.182 -311.637 -12780.6 GPRESSURE: 2321500 597.587 -269.845 3.57739 -359.533 652.001 -328.262 -214.238 -191.307 -751.964 PRESSAVG: 2321500 532.848 -113.357 71.5089 -113.357 658.221 15.5418 75.0675 3.2931 -1178.7 GPRESSAVG: 2321500 535.768 -94.7697 76.627 -110.865 652.515 20.5896 67.6533 7.09286 -1168.13 ENERGY: 2321500 6442.6183 12246.0273 5065.9631 271.0939 -113773.2666 1240.5305 0.3888 0.0000 35288.8392 -53217.8055 309.1789 -88506.6447 -53036.5812 309.6896 -11875.3868 165.8747 455712.0953 4.1228 6.7194 SMD 2321600 -18.2892 -6.60286 -17.5313 0 0 -106.541 PRESSURE: 2321600 -11575.7 -763.326 74.3799 -763.326 -11251.6 25.3518 82.6308 24.3459 -12761.9 GPRESSURE: 2321600 703.195 -262.956 23.1617 -384.53 989.4 40.0104 35.6818 102.764 -620.134 PRESSAVG: 2321600 534.241 -188.882 102.76 -188.882 477.264 45.4335 111.374 42.2668 -1084.21 GPRESSAVG: 2321600 543.735 -186.962 94.5562 -186.345 481.422 33.6989 115.4 48.849 -1085.44 ENERGY: 2321600 6328.5663 12425.8322 5034.9371 252.9370 -113773.3494 1550.8906 2.2445 0.0000 35003.7315 -53174.2103 306.6809 -88177.9418 -52990.8679 309.2480 -11863.0626 357.4872 454360.5912 -24.2361 -20.0944 SMD 2321700 -18.592 -5.94205 -18.0713 0 -0 80.7091 PRESSURE: 2321700 -12153.1 -711.126 472.586 -711.126 -11927.7 1.74329 478.588 4.59326 -13510.3 GPRESSURE: 2321700 232.425 -462.308 98.4191 -382.985 529.006 -33.9512 184.94 -107.649 -1184.79 PRESSAVG: 2321700 560.095 -139.126 100.708 -139.126 614.527 -19.9995 108.716 -18.5321 -1152.26 GPRESSAVG: 2321700 552.706 -145.671 97.6207 -146.738 613.566 -12.84 107.832 -22.9819 -1157.2 ENERGY: 2321700 6398.3717 12327.3203 5019.5008 262.6159 -113368.2484 1117.9136 1.2152 0.0000 35164.0341 -53077.2769 308.0854 -88241.3109 -52890.4811 309.0017 -12530.3600 -141.1195 455951.3499 7.4550 3.0241 SMD 2321800 -18.564 -6.10145 -18.2083 0 -0 127.951 PRESSURE: 2321800 -11652.3 -42.4107 -102.772 -42.4107 -11833 202.055 -98.473 207.759 -13468.4 GPRESSURE: 2321800 630.874 -108.527 -100.442 -238.832 289.882 82.0105 -158.601 193.876 -1308.43 PRESSAVG: 2321800 606.323 -148.391 112.001 -148.391 597.092 -26.7355 121.365 -23.0659 -1110.87 GPRESSAVG: 2321800 600.57 -152.791 117.156 -142.095 590.485 -23.9112 112.22 -32.7485 -1103.22 ENERGY: 2321800 6401.3608 12366.3482 4973.8073 271.0140 -113909.8510 1509.9543 0.7407 0.0000 35337.4527 -53049.1729 309.6048 -88386.6256 -52869.1106 309.4852 -12317.8793 -129.2244 456045.3988 30.8466 29.2791 SMD 2321900 -18.4971 -6.38438 -17.8601 0 -0 6.64511 PRESSURE: 2321900 -11504.8 144.908 422.795 144.908 -11139.5 25.3838 426.334 26.2096 -13229.7 GPRESSURE: 2321900 936.047 -89.5289 400.854 83.2598 722.781 -1.59917 388.264 253.907 -1135.68 PRESSAVG: 2321900 612.342 -130.844 23.1351 -130.844 581.901 30.1386 29.4616 35.3183 -1216.67 GPRESSAVG: 2321900 606.605 -139.3 18.4691 -135.112 583.072 25.341 38.0179 39.9373 -1216.71 ENERGY: 2321900 6391.3051 12258.6169 5017.2731 252.4845 -113745.2017 1520.3341 1.5814 0.0000 35268.2645 -53035.3422 308.9986 -88303.6067 -52845.2629 310.0232 -11958.0294 174.3817 455691.6157 -7.4759 -9.0096 SMD 2322000 -18.2069 -6.48164 -17.9287 0 -0 30.1182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2322000 -12114.7 -121.592 183.399 -121.592 -11788 -284.926 189.694 -279.561 -13653.9 GPRESSURE: 2322000 312.371 -359.113 73.6242 -199.089 348.587 -189.638 158.32 -65.5695 -1426.84 PRESSAVG: 2322000 504.743 -140.819 88.7773 -140.819 746.943 -93.7951 93.1801 -91.6826 -1191.93 GPRESSAVG: 2322000 511.754 -125.77 96.6122 -143.865 748.408 -85.173 85.0992 -89.5991 -1202.35 TIMING: 2322000 CPU: 24378.6, 0.0228999/step Wall: 24378.6, 0.0228999/step, 31.4047 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2322000 6313.7545 12329.2209 4988.4074 262.4274 -113646.4028 1324.7012 1.7725 0.0000 35396.4210 -53029.6978 310.1214 -88426.1188 -52839.9891 310.0183 -12518.8323 -255.2930 455923.5807 19.9173 19.2692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2322000 WRITING COORDINATES TO DCD FILE AT STEP 2322000 WRITING COORDINATES TO RESTART FILE AT STEP 2322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2322000 FINISHED WRITING RESTART VELOCITIES SMD 2322100 -18.5502 -6.82905 -18.1981 0 -0 123.367 PRESSURE: 2322100 -11227.3 -120.204 67.8421 -120.204 -10647.1 -10.2336 70.3896 -7.15556 -12705.6 GPRESSURE: 2322100 1009.36 -113.19 -103.409 -37.1354 1204.92 -11.739 -61.9679 165.931 -831.727 PRESSAVG: 2322100 548.786 -18.278 25.4625 -18.278 584.966 -50.1152 28.2858 -45.36 -1130.43 GPRESSAVG: 2322100 548.413 -23.3487 16.6753 -19.9917 584.652 -57.5094 38.3972 -47.2462 -1129.62 ENERGY: 2322100 6327.7691 12293.2446 4970.0234 254.2922 -113822.0202 1521.2994 0.9987 0.0000 35423.1563 -53031.2365 310.3557 -88454.3928 -52849.8159 310.5618 -11526.6714 460.8519 455569.9453 1.1081 1.1484 SMD 2322200 -18.89 -6.8412 -18.1256 0 -0 97.8335 PRESSURE: 2322200 -11543.2 26.4747 508.67 26.4747 -11738.5 55.5606 518.064 65.5353 -12663.8 GPRESSURE: 2322200 404.052 192.809 165.543 238.193 401.872 157.16 163.851 70.5677 -960.996 PRESSAVG: 2322200 539.342 -19.5486 147.854 -19.5486 560.762 71.3564 155.181 80.8571 -1151.36 GPRESSAVG: 2322200 538.83 -20.8852 153.807 -7.1093 565.598 69.675 155.023 77.6592 -1146.6 ENERGY: 2322200 6357.2086 12250.2711 4995.1589 252.4855 -113524.6566 1389.8463 1.3591 0.0000 35276.5202 -53001.8070 309.0709 -88278.3272 -52811.2410 309.9720 -11981.8411 -51.6906 456421.2304 -17.0844 -14.0581 SMD 2322300 -18.6253 -6.5275 -17.668 0 0 -61.495 PRESSURE: 2322300 -11778.6 -312.538 198.03 -312.538 -11724.8 -522.744 208.833 -514.951 -13646.1 GPRESSURE: 2322300 273.868 24.3349 32.2657 -211.861 526.817 -228.185 115.24 -199.593 -1556.61 PRESSAVG: 2322300 554.497 -23.2413 133.857 -23.2413 588.682 -91.2726 147.548 -84.9634 -1142.06 GPRESSAVG: 2322300 557.01 -23.7787 125.219 -22.6521 596.697 -85.917 142.426 -82.1439 -1138.24 ENERGY: 2322300 6409.3073 12345.2116 5005.4257 252.4399 -113437.9800 1158.9398 1.2378 0.0000 35207.8276 -53057.5903 308.4691 -88265.4180 -52871.4785 309.5150 -12383.1648 -251.9763 457355.1609 0.3747 5.1561 SMD 2322400 -18.0216 -6.26513 -17.0982 0 0 -259.771 PRESSURE: 2322400 -12175.2 -400.811 549.775 -400.811 -11985.5 -303.872 559.957 -296.545 -13557.1 GPRESSURE: 2322400 200.19 -322.042 180.142 -215.417 265.612 -30.6794 264.739 -224.774 -1400.49 PRESSAVG: 2322400 556.201 -90.5943 177.423 -90.5943 464.971 -74.977 185.678 -71.6585 -1103.51 GPRESSAVG: 2322400 561.61 -87.3561 180.738 -107.84 453.126 -73.0535 193.815 -76.8454 -1110.6 ENERGY: 2322400 6312.2579 12222.5889 5041.1136 258.2791 -113521.5977 1272.1976 0.6938 0.0000 35371.0241 -53043.4426 309.8989 -88414.4667 -52858.2916 310.2461 -12572.6297 -311.5617 456810.5361 -27.4448 -31.9548 SMD 2322500 -17.9452 -6.24657 -17.6357 0 0 -73.3892 PRESSURE: 2322500 -11430.5 -442.366 466.423 -442.366 -11796.9 -277.238 471.543 -280.063 -12789 GPRESSURE: 2322500 958.134 -122.614 231.02 -236.354 586.186 -117.57 -5.6894 -271.519 -690.51 PRESSAVG: 2322500 606.934 -80.6981 249.913 -80.6981 536.985 -28.4146 256.955 -26.3343 -1117.37 GPRESSAVG: 2322500 601.354 -89.829 255.767 -72.2547 536.291 -23.8338 244.959 -28.3596 -1117.65 ENERGY: 2322500 6328.9945 12386.4060 5044.6339 250.6883 -113529.3093 1358.8628 0.4081 0.0000 35181.2336 -52978.0820 308.2361 -88159.3157 -52790.0779 309.8846 -12005.4372 284.6033 456734.7680 8.8491 6.6635 SMD 2322600 -18.5568 -6.13411 -17.7597 0 0 -30.6647 PRESSURE: 2322600 -12417.7 -548.458 116.428 -548.458 -12249.6 100.674 129.067 101.491 -13194.8 GPRESSURE: 2322600 215.997 -290.657 -15.1278 -176.143 209.099 41.6003 223.077 189.732 -1111.51 PRESSAVG: 2322600 494.681 -50.6678 187.438 -50.6678 597.307 -83.6018 196.268 -81.5676 -1095.23 GPRESSAVG: 2322600 496.228 -36.6706 188.976 -55.1719 598.301 -95.2442 202.361 -64.1215 -1094.69 ENERGY: 2322600 6345.7676 12314.8966 5000.1970 254.5826 -113401.1624 1295.9315 0.9004 0.0000 35236.9582 -52951.9283 308.7243 -88188.8865 -52761.7608 309.5114 -12620.7157 -228.8050 457290.3650 -1.0814 -0.0540 SMD 2322700 -18.5131 -5.95294 -17.8223 0 0 -9.26093 PRESSURE: 2322700 -11919.3 132.803 10.6256 132.803 -12050.2 -450.97 17.7317 -452.321 -13060.7 GPRESSURE: 2322700 500.857 253.966 117.174 191.995 346.438 -512.652 53.3279 -407 -1071.31 PRESSAVG: 2322700 559.982 -75.2149 70.7897 -75.2149 516.065 -64.3368 88.6151 -67.5798 -1024.29 GPRESSAVG: 2322700 551.83 -78.6958 71.8993 -66.6544 514.103 -58.7195 87.7106 -71.9408 -1019.81 ENERGY: 2322700 6348.2678 12244.2873 5024.9676 238.0856 -113419.3299 1254.7945 0.5672 0.0000 35316.0115 -52992.3483 309.4169 -88308.3598 -52804.1817 308.8358 -12343.3936 -74.6722 457473.0134 17.2512 15.3740 SMD 2322800 -18.4119 -5.72347 -17.9462 0 -0 33.4288 PRESSURE: 2322800 -11507.7 -164.201 -94.6586 -164.201 -11744.6 -69.2297 -92.7354 -74.6402 -13158.9 GPRESSURE: 2322800 736.388 -160.186 51.1577 -28.6438 613.518 -166.585 19.1505 -104.002 -1397.13 PRESSAVG: 2322800 610.568 -26.9912 29.5224 -26.9912 470.649 -48.3974 32.8857 -54.8357 -1077.21 GPRESSAVG: 2322800 604.129 -29.6993 25.5022 -35.7884 462.432 -50.682 31.6103 -53.6791 -1075.71 ENERGY: 2322800 6381.3949 12193.5114 5001.3212 236.5945 -113227.0710 1104.8638 0.7950 0.0000 35315.4918 -52993.0983 309.4124 -88308.5902 -52811.5309 308.9257 -12137.0520 -15.7406 456812.7941 1.3339 -3.0486 SMD 2322900 -18.4624 -5.73078 -18.0972 0 -0 85.5447 PRESSURE: 2322900 -11722.9 -220.849 31.8473 -220.849 -11523.9 -245.967 34.6368 -250.663 -13237.2 GPRESSURE: 2322900 444.43 -2.77196 129.208 -63.8281 615.177 -61.3888 125.145 -5.1241 -1250.02 PRESSAVG: 2322900 568.707 7.73643 100.098 7.73643 481.399 -42.5331 114.379 -55.1819 -1077.72 GPRESSAVG: 2322900 566.468 11.1994 105.82 13.0697 488.825 -40.8548 113.831 -58.2792 -1082.66 ENERGY: 2322900 6434.9871 12349.0860 4983.1342 231.1166 -113414.6770 1234.8381 0.7310 0.0000 35229.0872 -52951.6968 308.6554 -88180.7840 -52772.1295 309.3661 -12161.3273 -63.4717 455881.0725 -9.2043 -9.1227 SMD 2323000 -18.5394 -6.04645 -18.0486 0 -0 68.307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2323000 -11455.7 164.903 129.546 164.903 -11714 -340.402 139.834 -339.647 -13264.2 GPRESSURE: 2323000 617.534 -76.0019 162.148 -144.193 546.288 -138.478 200.312 -256.647 -1079.93 PRESSAVG: 2323000 535.201 115.017 -18.6347 115.017 554.136 -110.79 -7.44235 -111.885 -1015.02 GPRESSAVG: 2323000 538.821 113.277 -24.459 110.975 555.52 -108.183 -1.1865 -108.908 -1013.35 TIMING: 2323000 CPU: 24401.5, 0.0229019/step Wall: 24401.5, 0.0229019/step, 31.4011 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2323000 6377.0781 12234.2214 5033.4348 246.5999 -113251.9360 1109.2747 0.9765 0.0000 35287.9980 -52962.3527 309.1715 -88250.3506 -52774.8579 309.4499 -12144.6421 27.9636 456399.1960 24.7727 26.9964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2323000 WRITING COORDINATES TO DCD FILE AT STEP 2323000 WRITING COORDINATES TO RESTART FILE AT STEP 2323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2323000 FINISHED WRITING RESTART VELOCITIES SMD 2323100 -18.6762 -6.19731 -17.7491 0 0 -36.0813 PRESSURE: 2323100 -11298.3 54.5991 -6.94817 54.5991 -11402.1 -86.5177 9.78562 -85.9489 -13443.6 GPRESSURE: 2323100 506.813 129.871 100.117 51.9822 810.536 -142.946 263.771 -195.286 -1453.95 PRESSAVG: 2323100 553.926 37.6196 43.3805 37.6196 579.131 -119.645 55.652 -118.865 -1093.65 GPRESSAVG: 2323100 554.159 27.7247 51.0618 33.7595 587.027 -116.132 42.6772 -129.026 -1098.41 ENERGY: 2323100 6326.2904 12355.4088 5012.8341 235.2511 -113506.9473 1302.2213 2.1896 0.0000 35358.1869 -52914.5651 309.7864 -88272.7520 -52731.8768 310.1801 -12048.0156 -45.5327 456455.8263 13.1359 14.2576 SMD 2323200 -18.9328 -6.43687 -17.837 0 0 -5.90948 PRESSURE: 2323200 -11535 -231.258 -60.94 -231.258 -11438.7 -293.138 -33.4247 -298.206 -13450.2 GPRESSURE: 2323200 769.168 -89.1932 244.605 -149.719 626.029 -70.0938 163.811 -142.205 -1321.02 PRESSAVG: 2323200 618.154 -74.4992 127.96 -74.4992 507.35 -129.087 145.936 -130.165 -1256.11 GPRESSAVG: 2323200 626.311 -64.857 119.377 -61.9746 506.119 -124.438 156.209 -123.508 -1257.51 ENERGY: 2323200 6396.7614 12364.8760 5084.6401 253.4365 -113528.6088 1311.9818 1.5948 0.0000 35237.0010 -52878.3171 308.7247 -88115.3182 -52703.7878 309.7229 -12141.3073 24.7275 456758.4177 -43.5361 -41.6937 LDB: ============= START OF LOAD BALANCING ============== 24413.8 LDB: ============== END OF LOAD BALANCING =============== 24413.8 SMD 2323300 -18.3522 -6.28275 -17.8249 0 0 -10.4473 PRESSURE: 2323300 -11650.3 59.9658 -41.0064 59.9658 -12503 -154.455 -34.4188 -146.894 -14119.9 GPRESSURE: 2323300 574.479 113.203 104.873 5.64862 2.95023 -208.716 81.0673 -89.0121 -1735.9 PRESSAVG: 2323300 736.743 10.1867 105.338 10.1867 504.429 -43.9054 121.237 -42.3368 -1183.78 GPRESSAVG: 2323300 732.057 15.5895 117.219 10.2867 498.899 -59.1801 113.017 -34.4601 -1174.74 ENERGY: 2323300 6432.7893 12201.3207 5016.4885 243.6245 -113541.1690 1223.7227 1.0882 0.0000 35424.9502 -52997.1849 310.3714 -88422.1351 -52808.1897 310.1888 -12757.7352 -386.1572 457090.2361 19.1318 18.7383 LDB: ============= START OF LOAD BALANCING ============== 24416.1 LDB: TIME 24416.1 LOAD: AVG 1.50356 MAX 1.53776 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22222 LDB: TIME 24416.1 LOAD: AVG 1.50356 MAX 1.53776 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22222 LDB: ============== END OF LOAD BALANCING =============== 24416.1 SMD 2323400 -17.865 -5.95207 -17.6446 0 0 -73.4467 PRESSURE: 2323400 -11398.5 -10.9511 -488.55 -10.9511 -11962.1 197.633 -479.216 197.42 -13476.9 GPRESSURE: 2323400 865.768 -70.4568 -268.108 128.649 428.692 98.2194 -134.986 -109.759 -1373.86 PRESSAVG: 2323400 790.345 -40.725 70.1038 -40.725 547.337 -18.7901 75.8464 -13.3514 -1285.74 GPRESSAVG: 2323400 780.576 -53.0107 64.3861 -41.2099 548.504 -18.9865 76.34 -24.125 -1287.9 ENERGY: 2323400 6442.0779 12112.0890 5007.6754 242.1046 -113754.6005 1475.3981 1.0631 0.0000 35497.7369 -52976.4554 311.0091 -88474.1923 -52786.8814 309.5883 -12279.1623 -26.4673 455456.7400 17.3143 13.7257 SMD 2323500 -17.9691 -5.7491 -17.7918 0 0 -22.656 PRESSURE: 2323500 -11198.5 -325.842 194.061 -325.842 -11478.8 -287.453 204.49 -285.9 -12455.4 GPRESSURE: 2323500 934.612 -223.478 313.297 -171.062 888.482 -283.226 407.021 -79.7412 -526.17 PRESSAVG: 2323500 698.385 -53.5999 50.5846 -53.5999 465.816 -65.0577 62.1982 -62.6529 -1145.33 GPRESSAVG: 2323500 708.598 -47.4544 46.3878 -55.3906 463.43 -62.8378 72.0776 -55.8945 -1152.23 ENERGY: 2323500 6399.9513 12396.7762 5008.8790 241.8446 -114018.6672 1568.1196 1.3222 0.0000 35377.3521 -53024.4221 309.9544 -88401.7743 -52839.2137 310.5207 -11710.8793 432.3078 455415.8857 6.2889 6.5986 SMD 2323600 -17.8684 -5.78785 -17.6517 0 0 -71.6522 PRESSURE: 2323600 -11775.9 -146.082 67.4555 -146.082 -12553.9 -96.5716 74.9247 -92.065 -13574.5 GPRESSURE: 2323600 542.275 -19.1024 -69.0589 124.6 -45.0079 -19.2498 174.362 158.532 -1543.95 PRESSAVG: 2323600 722.116 -55.2596 88.875 -55.2596 438.332 -38.7609 99.6455 -34.8328 -1195.94 GPRESSAVG: 2323600 722.69 -54.5244 89.0237 -56.2381 441.462 -37.4677 93.8175 -34.0118 -1192.05 ENERGY: 2323600 6399.4203 12395.3550 5012.1174 232.8516 -113556.2219 1186.9795 1.0959 0.0000 35269.5948 -53058.8073 309.0103 -88328.4021 -52876.1921 310.2119 -12634.7901 -348.8925 455754.6444 -11.8290 -9.2989 SMD 2323700 -18.1459 -5.93834 -17.732 0 0 -44.1038 PRESSURE: 2323700 -12172.7 -393.309 509.705 -393.309 -11602.5 2.06083 517.978 15.4465 -13748.4 GPRESSURE: 2323700 387.616 -206.28 222.888 -72.5156 428.773 -141.049 329.877 -11.6656 -1561.71 PRESSAVG: 2323700 656.674 1.67957 -20.9846 1.67957 440.786 -80.9526 -11.9978 -74.0489 -1132.9 GPRESSAVG: 2323700 655.319 6.33117 -21.864 1.24415 435.494 -84.1227 -3.20614 -70.1319 -1128.43 ENERGY: 2323700 6308.7015 12235.8135 4990.4698 258.9920 -113401.4080 1238.1936 0.6947 0.0000 35347.7660 -53020.7770 309.6951 -88368.5430 -52839.7498 310.2972 -12507.8683 -248.4394 456909.5180 -11.8138 -12.5386 SMD 2323800 -18.3536 -6.05191 -17.7022 0 0 -54.8186 PRESSURE: 2323800 -11739.7 -289.813 107.433 -289.813 -11630.8 48.0596 114.502 59.5937 -13474 GPRESSURE: 2323800 864.747 19.8138 43.3193 -58.9666 686.571 86.5826 116.354 91.0526 -1036.21 PRESSAVG: 2323800 636.24 -8.87713 3.85726 -8.87713 497.837 16.0238 11.7516 29.5933 -1164.18 GPRESSAVG: 2323800 641.699 -10.0778 5.20716 -14.884 494.598 22.6522 0.729103 19.1207 -1161 ENERGY: 2323800 6329.2945 12463.7490 4987.7752 268.6564 -113674.7412 1356.1968 1.4732 0.0000 35312.9779 -52954.6182 309.3903 -88267.5960 -52763.9750 309.4086 -12281.4906 171.7013 455948.9129 -10.0350 -8.2339 SMD 2323900 -18.5659 -5.94058 -17.9523 0 -0 31.7134 PRESSURE: 2323900 -11360.5 -343.338 -215.862 -343.338 -11709.7 236.182 -214.832 251.895 -13712.7 GPRESSURE: 2323900 1188.28 -194.096 -68.6983 -96.5018 673.179 333.606 -17.6738 354.425 -1381.07 PRESSAVG: 2323900 699.702 4.42824 -107.598 4.42824 564.273 -72.8947 -102.105 -57.8171 -1293.94 GPRESSAVG: 2323900 697.992 -10.3092 -100.884 9.75347 567.983 -73.1726 -90.94 -50.0761 -1306.39 ENERGY: 2323900 6449.5883 12292.2243 5038.8126 235.0035 -113302.1193 1187.3961 1.4479 0.0000 35182.6624 -52914.9843 308.2486 -88097.6467 -52736.4873 309.8827 -12260.9731 160.1312 455922.4089 -9.9872 -13.4726 SMD 2324000 -18.4781 -5.8669 -18.0834 0 -0 76.9288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2324000 -11779.6 72.0425 -180.669 72.0425 -12067.8 39.8937 -180.381 46.6345 -13909.3 GPRESSURE: 2324000 516.926 83.3473 26.0034 179.859 97.2083 -26.8693 -154.852 35.3439 -1700.8 PRESSAVG: 2324000 668.095 -99.8525 -5.29056 -99.8525 607.352 70.2944 -2.85089 81.1112 -1257.4 GPRESSAVG: 2324000 653.516 -88.2403 -13.0236 -100.783 612.213 63.3165 -6.07038 77.5371 -1256.62 TIMING: 2324000 CPU: 24424.5, 0.0229858/step Wall: 24424.5, 0.0229858/step, 31.5096 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2324000 6503.6167 12452.7616 4999.9196 243.2411 -113529.1121 1155.9677 0.7112 0.0000 35241.3201 -52931.5742 308.7625 -88172.8942 -52747.9531 310.2515 -12585.5640 -362.2204 455936.2543 6.0151 3.0375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2324000 WRITING COORDINATES TO DCD FILE AT STEP 2324000 WRITING COORDINATES TO RESTART FILE AT STEP 2324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2324000 FINISHED WRITING RESTART VELOCITIES SMD 2324100 -18.1277 -6.10994 -17.6977 0 0 -57.4084 PRESSURE: 2324100 -12206.1 -475.296 -39.3431 -475.296 -11870.8 322.338 -34.7709 316.838 -13115.4 GPRESSURE: 2324100 69.4372 -312.005 -37.0017 -228.548 170.97 129.251 38.81 232.326 -1099.84 PRESSAVG: 2324100 569.995 -108.396 29.7003 -108.396 504.517 101.565 31.7943 100.404 -1180.09 GPRESSAVG: 2324100 572.099 -106.702 27.6694 -109.136 509.06 99.5088 31.3401 87.5847 -1179.6 ENERGY: 2324100 6399.4287 12245.6893 5057.3011 262.3935 -113138.1849 930.2055 1.2969 0.0000 35353.3129 -52888.5570 309.7437 -88241.8699 -52699.2281 310.1248 -12397.4686 -286.4761 456913.6279 -35.1936 -32.8132 SMD 2324200 -18.1615 -6.28746 -17.496 0 0 -127.834 PRESSURE: 2324200 -11435.3 -365.97 -217.022 -365.97 -12254.4 39.1231 -212.667 37.2953 -13073.1 GPRESSURE: 2324200 581.721 -232.586 -89.7379 -292.186 259.7 150.63 -112.93 -0.113667 -1055.14 PRESSAVG: 2324200 568.735 -153.641 4.80189 -153.641 592.758 90.1426 9.93697 86.7196 -1149.39 GPRESSAVG: 2324200 566.769 -157.719 12.0325 -152.495 590.624 91.8715 7.99953 105.221 -1148.01 ENERGY: 2324200 6339.0639 12277.2772 5010.6320 250.7666 -113495.0551 1165.5744 3.4773 0.0000 35554.7661 -52893.4975 311.5087 -88448.2636 -52701.9956 309.9769 -12254.2700 -71.2397 456245.9545 4.0342 3.1280 SMD 2324300 -18.4138 -6.32825 -17.6914 0 0 -60.3142 PRESSURE: 2324300 -10615.6 73.6265 -54.4262 73.6265 -11608.3 219.564 -43.4685 232.096 -13330.4 GPRESSURE: 2324300 842.548 75.5612 96.8301 -89.6166 681.156 124.741 125.266 21.4526 -1336.64 PRESSAVG: 2324300 708.452 1.77053 -56.0584 1.77053 519.934 200.158 -48.1314 206.598 -1178.75 GPRESSAVG: 2324300 715.005 -8.46084 -62.3667 6.27139 516.236 200.641 -37.3319 191.051 -1189.86 ENERGY: 2324300 6427.5259 12227.2405 5060.9023 236.7512 -113297.3456 1305.0623 3.7716 0.0000 35182.9837 -52853.1081 308.2514 -88036.0918 -52671.7233 309.8737 -11851.4371 62.3559 457277.9845 16.5456 13.7925 SMD 2324400 -18.6514 -6.0761 -18.3848 0 -0 180.239 PRESSURE: 2324400 -11126.8 -53.3957 244.52 -53.3957 -11061.9 231.63 247.263 242.637 -13295.3 GPRESSURE: 2324400 975.041 113.849 133.117 -125.37 952.868 -28.5969 196.196 40.4514 -954.456 PRESSAVG: 2324400 646.656 35.9147 -6.09558 35.9147 512.121 96.4609 3.39594 103.408 -1221.14 GPRESSAVG: 2324400 653.838 46.022 -8.32615 29.1302 510.468 89.665 -6.05159 108.363 -1207.58 ENERGY: 2324400 6322.5909 12342.8637 5088.3227 259.2415 -113503.9798 1377.9629 1.3379 0.0000 35283.8844 -52827.7758 309.1355 -88111.6603 -52638.6929 309.4063 -11828.0066 324.4842 455762.0422 -20.7865 -14.4251 SMD 2324500 -18.5205 -5.91795 -18.3534 0 -0 168.989 PRESSURE: 2324500 -11557.5 -122.415 -476.267 -122.415 -11437.8 439.31 -471.113 456.216 -13704.9 GPRESSURE: 2324500 605.912 -153.638 -269.702 -75.1151 814.867 187.959 -340.986 170.144 -1248.89 PRESSAVG: 2324500 649.398 -50.1307 22.8296 -50.1307 551.791 88.1265 27.0924 99.9781 -1230.54 GPRESSAVG: 2324500 645.83 -54.4219 24.7215 -52.8166 558.389 92.1545 21.4511 103.763 -1237.25 ENERGY: 2324500 6458.2961 12306.7880 5005.4568 251.4863 -113439.7593 1346.5046 2.3701 0.0000 35148.8977 -52919.9595 307.9528 -88068.8572 -52742.4472 310.2258 -12233.4175 57.2972 455700.8442 -9.7836 -11.0092 SMD 2324600 -18.5452 -6.15401 -17.9748 0 -0 37.1173 PRESSURE: 2324600 -11694.3 97.747 288.262 97.747 -11917.3 458.961 298.566 462.231 -13039.3 GPRESSURE: 2324600 895.895 -38.8412 166.118 94.8522 479.924 256.576 306.286 120.1 -938.673 PRESSAVG: 2324600 768.059 -104.541 15.2639 -104.541 512.068 145.583 23.5093 157.23 -1219.33 GPRESSAVG: 2324600 773.701 -94.1099 13.4747 -97.9525 503.637 151.815 31.7382 153.589 -1218.69 ENERGY: 2324600 6384.0080 12238.9742 4990.1775 245.8976 -113419.7475 1286.7759 1.0953 0.0000 35338.8566 -52933.9624 309.6171 -88272.8190 -52745.0445 309.4271 -12216.9424 145.7153 455895.5965 20.2656 19.5511 SMD 2324700 -18.5456 -6.05866 -17.3741 0 0 -171.92 PRESSURE: 2324700 -11111.4 216.121 -179.02 216.121 -11751.4 227.424 -169.695 223.628 -13407.6 GPRESSURE: 2324700 898.242 3.20607 -46.6601 19.9199 403.895 34.5148 5.00323 80.1447 -1238.55 PRESSAVG: 2324700 690.241 -37.608 36.9721 -37.608 542.699 74.4129 47.7719 71.4541 -1301.7 GPRESSAVG: 2324700 686.488 -39.1672 45.2217 -34.6818 542.075 72.6956 37.8757 81.3793 -1301 ENERGY: 2324700 6445.0751 12273.1801 5030.4014 248.0279 -113290.8267 1190.4883 1.4778 0.0000 35248.2891 -52853.8871 308.8236 -88102.1762 -52667.5482 309.1691 -12090.1480 21.1945 456139.0827 -22.9207 -24.1446 SMD 2324800 -18.5511 -6.05642 -17.3997 0 0 -163.396 PRESSURE: 2324800 -11354.2 170.325 -56.8741 170.325 -11558.1 359.977 -47.1555 360.131 -13449.8 GPRESSURE: 2324800 950.565 245.381 -130.906 139.875 671.788 143.022 156.565 141.997 -1267.58 PRESSAVG: 2324800 787.086 -33.3139 60.5272 -33.3139 454.89 139.132 66.7205 134.619 -1181.96 GPRESSAVG: 2324800 783.558 -36.615 64.5093 -32.9083 456.569 142.724 69.2937 121.883 -1180.51 ENERGY: 2324800 6479.2797 12253.9410 4986.5428 247.3466 -113525.8919 1311.5469 1.6272 0.0000 35435.6885 -52809.9190 310.4655 -88245.6076 -52631.8629 310.1115 -12120.6982 118.2573 455060.4995 20.0065 19.8712 SMD 2324900 -18.5431 -6.04595 -17.5455 0 0 -113.072 PRESSURE: 2324900 -11250.6 -234.934 -268.629 -234.934 -11445.7 84.4603 -259.011 93.476 -13312.5 GPRESSURE: 2324900 994.379 -229.895 -247.071 -89.4905 822.826 -3.10311 -203.969 1.54096 -1222.31 PRESSAVG: 2324900 731.652 -9.65139 79.3891 -9.65139 620.025 73.1658 89.9377 82.3949 -1273.36 GPRESSAVG: 2324900 730.812 0.034378 76.6595 -21.6604 617.765 63.4848 84.0839 95.6835 -1271.18 ENERGY: 2324900 6410.4706 12389.1201 5036.9889 252.0650 -113326.4904 1262.4720 0.7810 0.0000 35113.1409 -52861.4518 307.6395 -87974.5927 -52675.7140 310.1108 -12002.9602 198.2984 455457.6470 26.1075 25.7995 SMD 2325000 -18.5446 -6.27167 -17.8737 0 -0 0.578679 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2325000 -12203.1 -224.142 40.2506 -224.142 -11771.3 125.702 43.4131 130.02 -13483.9 GPRESSURE: 2325000 49.4724 -25.6859 94.3145 -47.4206 351.536 164.394 227.046 -20.26 -1512.01 PRESSAVG: 2325000 619.157 -82.2116 -11.537 -82.2116 498.646 127.428 -6.19607 134.99 -1175.77 GPRESSAVG: 2325000 622.45 -95.6396 -3.80644 -73.488 504.009 134.631 -4.32191 122.322 -1180.3 TIMING: 2325000 CPU: 24447.5, 0.022937/step Wall: 24447.5, 0.022937/step, 31.4365 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2325000 6377.7550 12320.3213 5077.5419 268.1033 -113366.2038 1173.0967 1.8573 0.0000 35269.3701 -52878.1581 309.0083 -88147.5281 -52687.4353 310.2675 -12486.1133 -370.3346 455722.2390 -19.3218 -17.9462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2325000 WRITING COORDINATES TO DCD FILE AT STEP 2325000 WRITING COORDINATES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART VELOCITIES SMD 2325100 -18.3766 -6.31119 -18.206 0 -0 115.693 PRESSURE: 2325100 -11240.6 -272.776 325.454 -272.776 -11432 39.8157 329.589 38.807 -13065 GPRESSURE: 2325100 1102.86 -67.4769 273.693 -152.097 863.137 35.4934 160.881 -27.804 -840.015 PRESSAVG: 2325100 673.026 -91.8847 62.1912 -91.8847 486.631 -45.1943 65.3185 -45.2395 -1098.28 GPRESSAVG: 2325100 666.873 -76.5007 58.4757 -96.6714 493.42 -49.0381 66.9371 -36.9159 -1094.2 ENERGY: 2325100 6378.6926 12153.5870 4978.5245 229.2955 -113573.3229 1530.7039 2.1220 0.0000 35327.8427 -52972.5549 309.5206 -88300.3976 -52792.1474 309.6723 -11912.5561 375.3258 455422.4158 20.4595 22.0306 SMD 2325200 -17.8927 -6.30244 -18.4353 0 -0 194.995 PRESSURE: 2325200 -11743.4 -467.221 66.2444 -467.221 -11703.2 -48.6753 65.5901 -56.7561 -13313.8 GPRESSURE: 2325200 541.783 -123.513 -26.9939 -264.785 824.794 -171.53 -41.1767 -131.266 -1015.42 PRESSAVG: 2325200 750.411 -115.21 67.5163 -115.21 530.971 11.0381 69.9317 9.30675 -1248.56 GPRESSAVG: 2325200 756.481 -129.166 49.5094 -115.173 529.322 14.2642 75.592 6.78086 -1248 ENERGY: 2325200 6340.3615 12197.7684 5015.5301 245.6835 -113641.8094 1474.8926 1.1597 0.0000 35346.2621 -53020.1515 309.6820 -88366.4136 -52829.0393 309.8778 -12253.4792 117.0516 454726.0874 10.9395 12.5997 SMD 2325300 -17.7351 -6.236 -17.9552 0 -0 27.8493 PRESSURE: 2325300 -10627.1 -596.312 -15.3949 -596.312 -11619.5 -163.885 -3.95113 -166.613 -13230.9 GPRESSURE: 2325300 1351.37 -397.991 -9.06152 -308.812 745.479 -162.203 -78.3427 -118.581 -927.727 PRESSAVG: 2325300 821.542 -68.715 80.0411 -68.715 580.006 5.02814 86.3825 -1.99701 -1370.71 GPRESSAVG: 2325300 819.99 -64.5445 92.0254 -56.2654 571.967 -1.03905 85.4819 -8.49088 -1368.36 ENERGY: 2325300 6280.1144 12219.2893 5016.4620 252.6767 -113242.8342 1295.6054 2.5916 0.0000 35166.4166 -53009.6781 308.1063 -88176.0948 -52825.2072 308.8650 -11825.8333 389.7089 455199.5688 10.2808 7.8668 SMD 2325400 -17.7899 -6.10361 -17.7281 0 0 -51.3748 PRESSURE: 2325400 -11424.7 -213.65 -48.2801 -213.65 -12102 25.5583 -43.0769 19.3883 -12786.1 GPRESSURE: 2325400 400.717 -28.4911 -266.095 44.6729 394.298 -129.993 -205.18 46.9246 -972.831 PRESSAVG: 2325400 840.313 37.1915 90.6728 37.1915 548.827 -29.6832 101.446 -35.1248 -1361.63 GPRESSAVG: 2325400 835.588 35.3236 86.3366 33.1907 553.462 -29.4806 104.087 -25.827 -1369.32 ENERGY: 2325400 6355.0048 12252.4167 5011.1711 263.0578 -113195.7702 1143.2023 0.6053 0.0000 35179.8325 -52990.4798 308.2238 -88170.3123 -52805.6663 308.9369 -12104.2693 -59.2724 455742.4601 9.1706 6.5765 SMD 2325500 -18.1521 -6.35908 -17.7578 0 0 -41.3925 PRESSURE: 2325500 -10837.4 -43.0144 171.157 -43.0144 -11755.2 53.1254 178.169 50.4097 -13290.3 GPRESSURE: 2325500 1165.22 16.6772 154.021 -54.2514 710.218 -186.479 172.033 -57.642 -905.935 PRESSAVG: 2325500 736.692 -68.0597 105.751 -68.0597 477.736 11.4562 110.867 7.00346 -1252.35 GPRESSAVG: 2325500 743.031 -72.097 110.044 -70.7006 475.804 24.776 107.169 -3.63956 -1251.13 ENERGY: 2325500 6361.3318 12264.8355 4994.9269 250.9365 -113519.0570 1433.7375 1.0408 0.0000 35339.3942 -52872.8537 309.6218 -88212.2480 -52691.4560 309.8252 -11960.9595 323.1678 455301.4034 -12.6400 -10.7650 SMD 2325600 -18.3583 -6.12282 -18.0718 0 -0 67.3139 PRESSURE: 2325600 -10895.9 -238.773 409.075 -238.773 -11599.7 -129.874 416.084 -133.031 -13355.6 GPRESSURE: 2325600 1094.81 -14.0938 316.804 -66.1688 940.213 -342.591 262.574 -243.29 -962.263 PRESSAVG: 2325600 751.511 -64.5414 176.226 -64.5414 483.793 -130.565 187.98 -130.024 -1384.11 GPRESSAVG: 2325600 753.305 -54.2253 175.157 -62.3407 473.37 -133.976 179.847 -119.619 -1377.76 ENERGY: 2325600 6347.7143 12268.8443 5083.5312 242.0605 -113680.2550 1599.5530 2.9766 0.0000 35320.7351 -52814.8399 309.4583 -88135.5750 -52638.6574 309.9695 -11950.3859 357.5885 455130.6678 -49.6010 -50.3611 SMD 2325700 -18.4467 -5.63781 -18.1849 0 -0 106.277 PRESSURE: 2325700 -10979.2 2.1571 113.511 2.1571 -11852.8 -444.828 117.467 -449.829 -14093.4 GPRESSURE: 2325700 923.061 -37.1852 132.202 25.3374 288.803 -164.328 115.287 -416.882 -1731.93 PRESSAVG: 2325700 875.488 -27.4157 233.962 -27.4157 428.932 27.6271 241.104 23.9281 -1328.73 GPRESSAVG: 2325700 872.39 -39.3562 232.583 -32.7074 437.286 28.3952 244.697 30.1596 -1336.75 ENERGY: 2325700 6472.5392 12254.2659 5021.3194 257.7511 -113472.8635 1313.5045 1.5287 0.0000 35354.5305 -52797.4242 309.7544 -88151.9547 -52616.2776 310.0048 -12308.4640 -173.3562 455979.0602 -8.1020 -9.0248 SMD 2325800 -18.2671 -5.65921 -18.0805 0 -0 69.6653 PRESSURE: 2325800 -11162.5 -140.324 404.573 -140.324 -12114.6 -136.419 415.873 -137.725 -14029.9 GPRESSURE: 2325800 521.494 -17.5165 360.115 -58.0242 132.919 38.1293 170.203 -69.0939 -2008.42 PRESSAVG: 2325800 910.055 -16.4537 239.205 -16.4537 497.493 -108.513 244.868 -115.805 -1445.4 GPRESSAVG: 2325800 904.356 -26.1562 233.585 -4.84152 499.533 -116.157 263.189 -106.391 -1444.83 ENERGY: 2325800 6437.8180 12209.2253 5027.8658 253.4541 -113168.5426 1047.7955 1.3272 0.0000 35370.3518 -52820.7049 309.8930 -88191.0567 -52633.6775 309.9403 -12435.6791 -451.3348 456227.4884 -12.6184 -13.6475 SMD 2325900 -18.2113 -5.79201 -17.7924 0 0 -30.7723 PRESSURE: 2325900 -11133.3 142.296 296.112 142.296 -11285.9 -365.285 312.685 -364.359 -13198.2 GPRESSURE: 2325900 821.669 246.854 156.522 72.8311 831.781 -220.357 121.149 -198.541 -982.581 PRESSAVG: 2325900 808.634 -16.5075 159.534 -16.5075 617.017 -38.0356 172.383 -38.3951 -1411.53 GPRESSAVG: 2325900 810.283 -9.29787 164.15 -24.0233 617.697 -27.0174 159.927 -49.5036 -1404.31 ENERGY: 2325900 6332.0975 12187.7068 4989.5693 247.5157 -113088.3218 1065.7902 1.6232 0.0000 35461.1125 -52802.9064 310.6882 -88264.0189 -52609.0702 309.7788 -11872.4949 223.6231 455050.3725 4.7086 7.8904 SMD 2326000 -18.5936 -5.9557 -17.5845 0 0 -103.352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2326000 -11115.7 476.208 319.82 476.208 -11406.6 -303.023 337.96 -292.022 -13273.3 GPRESSURE: 2326000 729.175 521.854 189.882 288.438 687.524 -396.075 52.3226 -163.857 -1110.15 PRESSAVG: 2326000 736.652 60.7189 84.2165 60.7189 585.099 55.9445 103.435 61.5457 -1307.32 GPRESSAVG: 2326000 740.783 72.7119 84.7974 56.9955 588.257 47.4288 106.772 54.5174 -1311.69 TIMING: 2326000 CPU: 24470.3, 0.0228583/step Wall: 24470.3, 0.0228583/step, 31.3222 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2326000 6406.2193 12406.6019 4972.6954 242.7102 -113576.6661 1293.2013 2.4317 0.0000 35453.3665 -52799.4399 310.6203 -88252.8064 -52608.3280 310.7755 -11931.8552 102.1838 454058.8518 4.8117 5.7835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2326000 WRITING COORDINATES TO DCD FILE AT STEP 2326000 WRITING COORDINATES TO RESTART FILE AT STEP 2326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2326000 FINISHED WRITING RESTART VELOCITIES SMD 2326100 -18.5454 -6.04677 -17.8742 0 0 -3.07022 PRESSURE: 2326100 -11311.3 276.756 229.791 276.756 -11854.2 -37.8939 240.28 -27.9578 -13666.7 GPRESSURE: 2326100 874.032 175.418 159.618 105.168 498.361 0.73999 275.635 -82.6559 -1673.94 PRESSAVG: 2326100 759.681 121.983 14.1157 121.983 615.469 92.5975 29.7781 101.783 -1322.54 GPRESSAVG: 2326100 765.263 117.045 15.1193 126.705 613.094 89.0574 23.7681 106.071 -1330.07 ENERGY: 2326100 6379.8645 12249.0332 5020.9195 223.7046 -113380.1665 1359.4274 2.2127 0.0000 35307.7672 -52837.2373 309.3447 -88145.0046 -52652.6058 310.2299 -12277.4108 -100.5143 455411.3432 17.5375 16.0949 SMD 2326200 -18.6274 -6.21883 -17.7686 0 0 -40.0822 PRESSURE: 2326200 -11614 49.5135 349.272 49.5135 -11924.9 -172.701 357.285 -180.484 -13227.3 GPRESSURE: 2326200 672.502 76.7893 182.119 109.664 605.863 -9.52148 260.537 76.4828 -1262.38 PRESSAVG: 2326200 765.407 133.239 35.0315 133.239 529.19 77.3555 42.3404 79.5961 -1280.34 GPRESSAVG: 2326200 760.591 140.37 40.8887 131.063 529.748 84.8884 35.8571 69.0219 -1281.69 ENERGY: 2326200 6384.8426 12392.7219 5013.7883 242.6702 -113532.6089 1319.5308 1.5661 0.0000 35306.7137 -52870.7752 309.3355 -88177.4889 -52676.5687 310.1858 -12255.4178 5.3294 455327.8480 4.7532 2.8826 SMD 2326300 -18.6667 -6.50373 -17.4278 0 0 -158.828 PRESSURE: 2326300 -11414.8 -60.2748 131.012 -60.2748 -11849.6 250.588 138.575 244.848 -13583.5 GPRESSURE: 2326300 635.634 -112.557 147.779 -124.193 447.027 20.9214 311.411 273.203 -1337.83 PRESSAVG: 2326300 776.627 96.9021 91.1746 96.9021 552.64 -88.8635 99.8189 -96.068 -1220.99 GPRESSAVG: 2326300 777.15 97.4681 93.9115 88.3042 552.021 -92.994 105.298 -90.4629 -1211.7 ENERGY: 2326300 6454.4637 12280.6753 4994.2740 241.1922 -113134.0293 929.7664 1.5911 0.0000 35391.7685 -52840.2981 310.0807 -88232.0667 -52652.7352 310.2579 -12282.6180 -85.0574 455368.7976 36.0917 39.1554 SMD 2326400 -18.3844 -6.69304 -17.2298 0 0 -227.949 PRESSURE: 2326400 -11117.6 -93.4468 32.1316 -93.4468 -11707 492.315 38.4012 504.793 -13274.7 GPRESSURE: 2326400 1171.28 -5.17155 131.889 -20.9473 638.521 236.504 135.315 176.961 -1063.96 PRESSAVG: 2326400 719.823 3.93242 61.183 3.93242 503.334 100.985 67.191 99.2255 -1333.42 GPRESSAVG: 2326400 719.154 4.70613 50.7075 1.62751 504.381 98.3188 72.887 94.3105 -1335.23 ENERGY: 2326400 6442.7226 12430.4344 5021.3863 243.0238 -113509.4057 1476.7368 3.9851 0.0000 35042.7230 -52848.3936 307.0225 -87891.1166 -52660.6726 309.4416 -12033.1413 248.6165 455211.4421 -36.7552 -37.2315 SMD 2326500 -18.5379 -6.72585 -17.4528 0 0 -150.851 PRESSURE: 2326500 -11803.4 -395.439 143.319 -395.439 -12264 9.35567 153.302 15.7393 -13799.6 GPRESSURE: 2326500 582.646 -96.4035 56.4642 94.5424 601.586 -110.17 229.164 -9.71707 -1460.17 PRESSAVG: 2326500 659.647 57.9971 2.30514 57.9971 611.537 4.31004 11.2415 16.3658 -1385.87 GPRESSAVG: 2326500 662.683 53.354 -6.77316 64.5571 609.706 6.76312 4.56807 23.9233 -1380.76 ENERGY: 2326500 6436.4722 12182.3259 5051.9458 250.9137 -113357.2392 1333.5817 1.1010 0.0000 35244.0514 -52856.8475 308.7865 -88100.8990 -52675.4445 309.4212 -12622.3382 -91.9779 455606.2530 -38.2288 -36.1244 SMD 2326600 -18.8495 -6.22523 -17.7148 0 0 -60.162 PRESSURE: 2326600 -11833.2 -318.725 128.836 -318.725 -12410.3 353.103 150.397 352.479 -14483.6 GPRESSURE: 2326600 285.866 0.28837 -107.624 9.703 203.609 147.284 125.158 130.792 -2246.35 PRESSAVG: 2326600 625.673 -1.5803 -66.5016 -1.5803 708.091 -75.6816 -50.7858 -73.8724 -1304.47 GPRESSAVG: 2326600 616.684 13.6952 -65.1463 4.47317 703.528 -75.7173 -48.9863 -84.9458 -1310.12 ENERGY: 2326600 6515.9959 12422.5279 4993.2317 235.8919 -113263.7035 965.6904 1.2778 0.0000 35363.1833 -52765.9045 309.8302 -88129.0878 -52585.2637 310.6297 -12909.0352 -585.6255 456165.2978 9.7640 3.3641 SMD 2326700 -18.6538 -6.06057 -17.599 0 0 -100.736 PRESSURE: 2326700 -11239.2 -84.8963 -79.3056 -84.8963 -12004.2 -36.2982 -70.5482 -43.2817 -13448.3 GPRESSURE: 2326700 687.623 39.1659 -98.7802 87.7203 488.468 73.0279 -40.5171 5.11943 -1336.41 PRESSAVG: 2326700 680.966 14.5922 -11.6205 14.5922 627.951 33.5067 8.17131 26.256 -1324.64 GPRESSAVG: 2326700 685.772 -2.29402 5.46712 9.93202 623.133 34.0703 14.1101 32.5114 -1327.51 ENERGY: 2326700 6532.3754 12232.0295 5081.3398 218.5852 -113277.6710 1173.0198 0.6042 0.0000 35211.1067 -52828.6104 308.4978 -88039.7171 -52643.4997 310.0200 -12230.5672 -53.4381 455257.6587 -5.2414 -6.2011 SMD 2326800 -18.3272 -6.40853 -17.7822 0 0 -37.4473 PRESSURE: 2326800 -10954.7 49.1405 263.62 49.1405 -11607.5 108.338 265.137 102.923 -13343.5 GPRESSURE: 2326800 828.139 80.5028 84.4395 110.885 453.994 -68.6361 124.677 -8.67641 -1296.31 PRESSAVG: 2326800 722.881 78.0479 46.3174 78.0479 540.454 93.9487 52.1828 89.4188 -1208.05 GPRESSAVG: 2326800 721.598 70.4357 34.5852 89.6739 546.201 97.5494 51.7366 95.9094 -1211.06 ENERGY: 2326800 6459.4598 12210.3635 5043.9477 244.9425 -113005.4183 989.2780 0.6904 0.0000 35287.1852 -52769.5511 309.1644 -88056.7363 -52580.4678 309.9775 -11968.5551 -4.7249 456341.6337 18.4289 18.9129 SMD 2326900 -18.3775 -5.92312 -17.606 0 0 -98.9904 PRESSURE: 2326900 -11557.8 172.825 32.5262 172.825 -11459.6 -177.709 37.5878 -181.503 -13334.1 GPRESSURE: 2326900 601.318 67.6812 1.6781 172.591 586.513 28.8757 -30.8204 32.0231 -1049.38 PRESSAVG: 2326900 684.414 104.603 77.1527 104.603 450.312 24.9162 79.8589 20.5769 -1166.97 GPRESSAVG: 2326900 694.021 111.572 84.5549 93.5235 444.073 31.4523 81.957 13.8116 -1158 ENERGY: 2326900 6383.0945 12438.3308 5034.6066 229.4931 -113037.5406 977.0591 1.9796 0.0000 35208.8709 -52764.1060 308.4782 -87972.9768 -52581.4193 310.0157 -12117.2033 46.1495 455071.1338 -10.7497 -6.6350 SMD 2327000 -18.3121 -5.66644 -17.705 0 0 -64.9715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2327000 -10909.4 -56.4596 146.161 -56.4596 -12026.9 -51.0094 153.466 -48.0009 -13251 GPRESSURE: 2327000 1232.93 41.1597 -52.6596 -154.269 686.938 183.979 192.833 236.642 -923.956 PRESSAVG: 2327000 672.003 -3.92333 63.7078 -3.92333 475.05 -41.18 69.8684 -40.9394 -1156.42 GPRESSAVG: 2327000 671.886 -11.1051 69.107 -3.68578 481.698 -52.186 69.4236 -26.5439 -1160.05 TIMING: 2327000 CPU: 24493.2, 0.022886/step Wall: 24493.2, 0.022886/step, 31.3538 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2327000 6382.3555 12332.6792 5091.2750 244.5234 -113242.1923 1114.9354 1.5093 0.0000 35159.6897 -52915.2248 308.0473 -88074.9145 -52731.8633 309.6902 -12062.4544 331.9703 454443.5070 -3.1228 -2.1567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2327000 WRITING COORDINATES TO DCD FILE AT STEP 2327000 WRITING COORDINATES TO RESTART FILE AT STEP 2327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2327000 FINISHED WRITING RESTART VELOCITIES SMD 2327100 -18.413 -6.07147 -17.7906 0 0 -35.5783 PRESSURE: 2327100 -11394 -100.59 -172.353 -100.59 -11731.3 -492.91 -162.828 -490.314 -13344.7 GPRESSURE: 2327100 887.445 -131.147 -90.6226 -35.9155 529.259 -192.778 -136.736 -98.5412 -1120.63 PRESSAVG: 2327100 641.16 -19.7502 -15.3994 -19.7502 600.544 -31.762 -5.98971 -31.0369 -1214.84 GPRESSAVG: 2327100 633.4 -18.105 -23.2249 -18.4862 596.457 -25.7166 -0.488197 -49.1533 -1208 ENERGY: 2327100 6448.8430 12281.8557 5043.1457 242.9367 -113428.6617 1309.7843 2.5443 0.0000 35069.5884 -53029.9637 307.2579 -88099.5521 -52852.3544 309.4234 -12156.6823 98.6900 454672.8551 8.9529 7.2839 SMD 2327200 -18.473 -6.06963 -17.7023 0 0 -66.5963 PRESSURE: 2327200 -11679.6 -137.858 -21.5952 -137.858 -11550.2 -455.736 -8.80855 -464.001 -13748.5 GPRESSURE: 2327200 514.309 -125.881 -139.676 -57.6184 366.363 -250.928 -109.874 -204.604 -1530.14 PRESSAVG: 2327200 765.804 -45.8397 35.0425 -45.8397 480.539 -66.4852 47.8317 -69.1765 -1249.98 GPRESSAVG: 2327200 764.947 -38.9343 31.8826 -45.9849 482.019 -77.4471 44.1168 -66.2604 -1253.68 ENERGY: 2327200 6386.5728 12234.0313 5042.8967 244.5846 -113160.6872 1079.1236 1.5651 0.0000 35151.5449 -53020.3682 307.9760 -88171.9131 -52837.5541 308.3623 -12326.0962 -216.4877 455781.4692 -1.2123 -2.2382 LDB: ============= START OF LOAD BALANCING ============== 24505.5 LDB: ============== END OF LOAD BALANCING =============== 24505.5 SMD 2327300 -18.0625 -6.09784 -17.6593 0 0 -81.8842 PRESSURE: 2327300 -11259.9 135.472 -266.803 135.472 -11758.9 -324.878 -250.715 -331.474 -14086.2 GPRESSURE: 2327300 585.321 201.903 15.8683 151.189 133.199 -345.643 -71.0246 -228.602 -1859.08 PRESSAVG: 2327300 780.984 -21.8437 -8.65536 -21.8437 565.217 -239.017 4.79353 -249.548 -1309.11 GPRESSAVG: 2327300 785.819 -16.4412 -4.59144 -31.8031 561.197 -236.448 6.05681 -240.001 -1298.72 ENERGY: 2327300 6432.4714 12256.6310 5018.0203 240.6923 -113382.1316 1146.2858 2.0969 0.0000 35360.5651 -52925.3688 309.8073 -88285.9339 -52735.6093 309.2089 -12368.3581 -380.1859 455493.2783 12.3618 16.0974 LDB: ============= START OF LOAD BALANCING ============== 24507.8 LDB: TIME 24507.8 LOAD: AVG 1.50357 MAX 1.54941 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22254 LDB: TIME 24507.8 LOAD: AVG 1.50357 MAX 1.54941 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22254 LDB: ============== END OF LOAD BALANCING =============== 24507.8 SMD 2327400 -17.6174 -5.82796 -17.8939 0 0 -0.724053 PRESSURE: 2327400 -11438.3 -195.161 -292.493 -195.161 -10736.4 24.9474 -277.801 18.6959 -13650.1 GPRESSURE: 2327400 1013.28 66.1751 -133.023 11.9646 1035.66 -15.1738 -81.6884 -63.6039 -1302.07 PRESSAVG: 2327400 706.104 -1.96963 -20.7562 -1.96963 670.379 -90.0861 -5.34902 -98.5097 -1447.44 GPRESSAVG: 2327400 704.951 -4.80827 -12.6003 5.28892 673.57 -95.9645 -11.7791 -92.3852 -1450.15 ENERGY: 2327400 6343.0048 12193.1237 5034.0408 241.7770 -113391.6901 1262.3246 2.8627 0.0000 35371.7744 -52942.7822 309.9055 -88314.5566 -52747.3110 309.7032 -11941.5815 248.9572 454505.1008 -23.6535 -23.8768 SMD 2327500 -18.2005 -6.16429 -17.7906 0 0 -36.9695 PRESSURE: 2327500 -11596.8 -154.397 -10.4615 -154.397 -11138.6 97.7346 4.81718 94.6725 -13021.8 GPRESSURE: 2327500 860.247 17.5967 -15.313 38.1948 962.369 80.5456 128.413 39.5162 -784.135 PRESSAVG: 2327500 624.117 -45.6731 -21.5792 -45.6731 663.698 -106.927 -5.5273 -109.433 -1353.68 GPRESSAVG: 2327500 626.788 -45.9996 -33.613 -51.8381 664.466 -101.462 1.5024 -111.699 -1358.53 ENERGY: 2327500 6318.9147 12145.2966 5015.2413 260.6894 -113293.1219 1198.9705 3.3110 0.0000 35369.0769 -52981.6215 309.8819 -88350.6984 -52794.5949 309.7565 -11919.0838 346.1604 454285.4244 -21.9536 -22.4262 SMD 2327600 -18.4052 -6.41404 -17.9757 0 -0 26.9878 PRESSURE: 2327600 -11872 -31.6258 -22.9271 -31.6258 -11600.6 -377.425 -9.95868 -375.009 -13668 GPRESSURE: 2327600 311.73 119.526 -80.9043 226.155 724.118 -153.221 -139.199 -296.765 -1526.51 PRESSAVG: 2327600 664.278 -11.0889 -7.90622 -11.0889 630.426 22.7713 5.72149 21.9471 -1212.44 GPRESSAVG: 2327600 662.87 -22.0548 -6.75022 -7.07428 637.34 28.3478 6.38665 17.5275 -1216 ENERGY: 2327600 6485.0244 12164.0008 5032.1801 247.4216 -113112.0480 1076.7945 2.4336 0.0000 35129.4595 -52974.7335 307.7825 -88104.1931 -52795.5619 309.0401 -12380.1970 -163.5531 454614.3486 27.4226 28.0709 SMD 2327700 -18.3555 -5.9799 -18.0093 0 -0 38.3151 PRESSURE: 2327700 -11919.7 58.089 68.7872 58.089 -12002.7 143.525 83.5688 139.054 -13536.4 GPRESSURE: 2327700 307.702 85.6729 -99.3579 26.9341 514.486 204.696 -111.302 185.982 -1353.51 PRESSAVG: 2327700 689.546 -32.6549 10.6024 -32.6549 661.27 76.7323 24.3603 74.5615 -1296.97 GPRESSAVG: 2327700 679.126 -14.6084 5.44671 -31.7342 665.269 74.0164 14.865 72.1049 -1302.94 ENERGY: 2327700 6491.3089 12246.6808 5039.6898 244.6800 -113225.2774 1066.4373 2.9393 0.0000 35229.8987 -52903.6426 308.6625 -88133.5412 -52723.6587 308.3249 -12486.2638 -177.1069 454610.8495 17.9490 13.8183 SMD 2327800 -18.1764 -5.65728 -18.0259 0 -0 43.749 PRESSURE: 2327800 -11224.8 -181.648 198.871 -181.648 -11426 157.993 215.155 156.334 -12943.6 GPRESSURE: 2327800 1014.28 -277.906 93.9419 -133.15 912.432 158.073 122.59 96.9016 -701.593 PRESSAVG: 2327800 630.983 -74.4903 17.1392 -74.4903 628.397 25.5416 33.8508 25.6018 -1212.16 GPRESSAVG: 2327800 641.075 -82.2802 24.6664 -76.0664 618.455 30.9866 35.1601 22.0452 -1210.86 ENERGY: 2327800 6371.7444 12231.9031 5050.0782 271.5820 -113487.6535 1268.1631 1.6430 0.0000 35451.9140 -52840.6258 310.6076 -88292.5398 -52650.1526 310.0571 -11864.7808 408.3727 455505.2309 15.7406 16.2221 SMD 2327900 -18.6835 -6.10893 -18.3848 0 -0 168.063 PRESSURE: 2327900 -11448.7 -217.344 79.9263 -217.344 -11938.8 245.83 86.9754 250.669 -13315.6 GPRESSURE: 2327900 388.716 -148.942 66.7635 -63.7652 452.633 201.603 106.756 142.399 -1308.81 PRESSAVG: 2327900 501.052 -84.794 25.7668 -84.794 577.724 91.5307 37.3247 91.2279 -1164.28 GPRESSAVG: 2327900 495.645 -94.6161 18.8293 -82.3436 578.369 85.9844 37.7468 105.828 -1163.05 ENERGY: 2327900 6409.0918 12384.1324 5064.3656 266.2733 -113377.2326 1185.5879 1.6824 0.0000 35324.7955 -52741.3036 309.4939 -88066.0992 -52558.3184 310.5653 -12234.3635 -155.8186 455906.3541 -28.5024 -29.6790 SMD 2328000 -18.8665 -6.54348 -18.0189 0 -0 40.6089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2328000 -11346.6 -449.484 110.267 -449.484 -12220.1 -282.425 119.89 -284.163 -13788.3 GPRESSURE: 2328000 489.154 -207.701 32.7741 -88.804 374.363 -203.712 75.8008 -213.257 -1739.41 PRESSAVG: 2328000 544.196 -102.966 -22.9371 -102.966 634.226 -26.0996 -3.87131 -30.1152 -1164.85 GPRESSAVG: 2328000 545.802 -93.4581 -22.4655 -111.57 641.454 -24.5048 -4.3789 -34.8867 -1159.27 TIMING: 2328000 CPU: 24516.2, 0.0230143/step Wall: 24516.2, 0.0230143/step, 31.5232 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2328000 6425.6556 12306.0984 5063.3288 271.2171 -112992.5958 1022.5091 1.0477 0.0000 35202.6514 -52700.0878 308.4237 -87902.7392 -52519.4153 309.9830 -12451.6836 -291.9651 455971.8304 4.5248 9.3290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2328000 WRITING COORDINATES TO DCD FILE AT STEP 2328000 WRITING COORDINATES TO RESTART FILE AT STEP 2328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2328000 FINISHED WRITING RESTART VELOCITIES SMD 2328100 -18.3371 -6.96745 -17.1704 0 0 -254.517 PRESSURE: 2328100 -12098.5 -333.04 -138.935 -333.04 -12564.2 -337.51 -126.741 -334.186 -13382.5 GPRESSURE: 2328100 342.723 -45.9035 -115.107 -127.576 44.797 67.3653 -61.7686 -466.753 -1117.02 PRESSAVG: 2328100 541.175 -55.314 57.6507 -55.314 573.619 -52.6717 68.501 -47.4191 -1176.22 GPRESSAVG: 2328100 542.548 -58.9592 61.6833 -44.9851 564.517 -49.5253 66.7854 -51.8338 -1172.9 ENERGY: 2328100 6440.1986 12324.7495 5001.7254 259.3296 -113370.3418 1221.1750 0.3771 0.0000 35310.0618 -52812.7248 309.3648 -88122.7865 -52629.2043 310.1934 -12681.7230 -243.1662 455424.8443 -20.4742 -21.9435 SMD 2328200 -18.0468 -6.5819 -17.1526 0 0 -261.04 PRESSURE: 2328200 -12089.6 -240.434 10.7064 -240.434 -12096.5 -286.472 18.2689 -281.159 -13599.9 GPRESSURE: 2328200 344.127 -65.9289 139.754 56.9032 288.092 -222.574 82.5328 -371.452 -1622.07 PRESSAVG: 2328200 537.162 -36.4414 -23.1406 -36.4414 588.313 -78.9559 -12.3161 -74.6105 -1084.08 GPRESSAVG: 2328200 544.341 -39.1799 -23.6401 -35.7627 588.931 -79.0378 -15.0161 -69.2851 -1101.78 ENERGY: 2328200 6557.6368 12244.2616 5014.3184 240.5990 -113090.1691 1024.9148 0.4315 0.0000 35214.8810 -52793.1261 308.5309 -88008.0071 -52608.2591 310.5350 -12595.3448 -329.9516 456102.4184 13.7993 10.4971 SMD 2328300 -18.2933 -6.03629 -17.5676 0 0 -117.197 PRESSURE: 2328300 -11554.3 -408.328 -186.299 -408.328 -11443.5 180.544 -178.37 178.023 -13146.7 GPRESSURE: 2328300 794.16 -276.286 37.3994 -338.718 926.043 119.405 -37.8202 18.8377 -1001.45 PRESSAVG: 2328300 724.275 -77.1366 98.0429 -77.1366 502.941 -65.5668 103.004 -64.9229 -1231.87 GPRESSAVG: 2328300 721.129 -75.4191 91.4852 -81.7233 498.962 -81.6677 111.064 -62.0681 -1223.89 ENERGY: 2328300 6401.1456 12284.2661 5053.1216 246.6254 -113223.8449 1140.6515 1.3012 0.0000 35249.9872 -52846.7464 308.8385 -88096.7335 -52663.6489 309.7634 -12048.1894 239.5839 456373.2922 -1.5507 -1.2658 SMD 2328400 -18.3689 -6.188 -17.8366 0 0 -24.1095 PRESSURE: 2328400 -11955.1 -41.53 107.369 -41.53 -11961.6 -167.099 120.859 -169.423 -12908.1 GPRESSURE: 2328400 494.591 3.05991 -22.9923 -133.108 316.585 -274.732 97.4315 -237.624 -913.299 PRESSAVG: 2328400 589.613 -28.229 15.3976 -28.229 488.708 39.1742 24.9796 36.8705 -1114.7 GPRESSAVG: 2328400 590.963 -29.0111 15.2448 -26.745 493.287 59.1633 21.8948 22.697 -1120.51 ENERGY: 2328400 6395.7015 12330.6464 5039.8874 246.3344 -113491.0276 1183.7180 2.9404 0.0000 35425.2324 -52866.5671 310.3739 -88291.7995 -52676.4074 309.6889 -12274.9189 -34.0406 455873.1957 -12.1258 -12.0881 SMD 2328500 -18.5635 -6.20332 -18.0476 0 -0 48.8269 PRESSURE: 2328500 -12093.8 178.73 332.087 178.73 -12008.2 179.031 346.966 180.432 -13417.3 GPRESSURE: 2328500 96.4854 249.389 143.537 108.813 -12.9792 -49.3139 174.529 15.9731 -1420.48 PRESSAVG: 2328500 673.042 -43.892 93.2117 -43.892 466.267 9.9006 108.742 13.3259 -1087.46 GPRESSAVG: 2328500 664.938 -36.3717 88.9042 -44.2565 467.62 -1.91134 105.425 24.4844 -1086.91 ENERGY: 2328500 6423.4331 12285.2692 4964.1864 248.7301 -113108.3539 1138.5937 1.7825 0.0000 35274.5191 -52771.8399 309.0534 -88046.3589 -52578.6744 309.8685 -12506.4292 -445.6563 457229.2576 17.2841 15.2143 SMD 2328600 -18.3062 -6.77084 -17.8989 0 0 -3.16338 PRESSURE: 2328600 -11044.8 25.7391 -153.497 25.7391 -10910.3 278.319 -138.43 266.374 -12870.1 GPRESSURE: 2328600 1040.59 -41.3149 -133.615 -41.5344 976.268 166.659 24.7188 11.3493 -880.522 PRESSAVG: 2328600 688.583 -1.1566 110.723 -1.1566 583.326 3.63601 125.785 -0.853144 -1253.92 GPRESSAVG: 2328600 677.079 -6.59096 119.111 0.0130389 584.113 4.59965 122.752 2.98418 -1240.26 ENERGY: 2328600 6378.4562 12178.6225 5003.8976 258.4051 -113460.7900 1388.2058 2.0905 0.0000 35496.4557 -52754.6565 310.9979 -88251.1123 -52558.6584 310.5068 -11608.4157 378.7791 456017.3480 5.9946 6.9764 SMD 2328700 -18.2907 -6.86591 -17.8294 0 0 -27.6396 PRESSURE: 2328700 -11676.3 37.9098 -161.996 37.9098 -11215.7 86.2591 -149.74 74.5909 -13798.5 GPRESSURE: 2328700 313.968 -175.315 -41.7328 -52.1726 824.838 209.613 -285.293 90.0713 -1713.33 PRESSAVG: 2328700 654.168 11.0596 23.3261 11.0596 619.435 23.9852 35.6468 11.8337 -1291.79 GPRESSAVG: 2328700 671.225 10.9458 32.0515 12.4492 621.059 32.7405 45.3349 -3.59162 -1300.9 ENERGY: 2328700 6378.2881 12242.9795 4980.0155 254.4979 -113135.0671 1132.8697 1.0741 0.0000 35353.3013 -52792.0412 309.7436 -88145.3424 -52602.6862 310.5214 -12230.1513 -191.5073 457060.2541 -6.0613 -2.8734 SMD 2328800 -18.1798 -6.64715 -17.7129 0 0 -68.4835 PRESSURE: 2328800 -10501 143.95 178.232 143.95 -11834.8 -255.353 186.727 -260.561 -13360.8 GPRESSURE: 2328800 711.168 115.47 218.139 156.421 212.733 47.7229 42.04 -196.969 -1385 PRESSAVG: 2328800 718.077 25.5086 105.473 25.5086 455.715 -23.151 111.655 -32.2364 -1182.54 GPRESSAVG: 2328800 713.067 25.9039 92.6962 17.1569 464.18 -38.5215 107.199 -14.4953 -1183.67 ENERGY: 2328800 6372.2909 12286.1862 4961.0550 235.7530 -112911.5002 1011.4265 0.7672 0.0000 35411.5421 -52632.4793 310.2539 -88044.0214 -52443.5467 310.0502 -11898.9000 -153.6991 457280.8433 -2.9170 -2.1398 SMD 2328900 -17.9063 -6.59849 -17.6462 0 0 -91.9805 PRESSURE: 2328900 -11189.6 -10.0483 145.436 -10.0483 -11220.8 -29.3903 164.719 -43.7631 -12986.4 GPRESSURE: 2328900 788.88 34.331 163.349 60.9313 852.639 15.2412 155.66 39.9235 -906.301 PRESSAVG: 2328900 739.288 4.05767 107.833 4.05767 558.35 -11.5945 121.282 -20.4899 -1283.07 GPRESSAVG: 2328900 746.05 10.519 114.449 9.58341 549.808 -0.731221 122.085 -39.837 -1278.82 ENERGY: 2328900 6381.8619 12335.1949 5036.2738 250.7492 -113311.7493 1279.6149 2.1617 0.0000 35360.6531 -52665.2398 309.8081 -88025.8929 -52472.5207 310.0470 -11798.9334 245.0726 456275.1808 4.8563 5.6783 SMD 2329000 -17.9978 -6.54209 -17.8881 0 0 -8.29342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2329000 -11896.2 -86.9582 359.816 -86.9582 -12411.1 -300.351 372.479 -310.679 -13673.7 GPRESSURE: 2329000 364.073 -214.469 224.184 -179.296 132.004 -180.708 356.686 -294.122 -1502.06 PRESSAVG: 2329000 658.628 87.3891 159.77 87.3891 617.831 -119.893 174.66 -131.365 -1243.94 GPRESSAVG: 2329000 659.175 82.889 162.822 87.3501 616.288 -108.23 168.812 -132.041 -1242.37 TIMING: 2329000 CPU: 24539.2, 0.0229744/step Wall: 24539.2, 0.0229744/step, 31.4622 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2329000 6326.5955 12334.1107 5013.9011 244.5415 -113006.9407 979.0045 1.1032 0.0000 35453.6340 -52654.0501 310.6227 -88107.6841 -52463.1805 310.5822 -12660.3432 -335.3278 456658.9767 10.8410 11.0299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2329000 WRITING COORDINATES TO DCD FILE AT STEP 2329000 WRITING COORDINATES TO RESTART FILE AT STEP 2329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2329000 FINISHED WRITING RESTART VELOCITIES SMD 2329100 -18.3388 -6.31103 -18.0522 0 -0 48.365 PRESSURE: 2329100 -11205.2 7.57957 464.139 7.57957 -12260.7 73.222 471.109 61.2665 -12985.5 GPRESSURE: 2329100 1074.21 -70.9924 304.579 77.3777 736.438 -71.4047 392.847 -95.8263 -763.379 PRESSAVG: 2329100 674.747 95.201 67.4663 95.201 514.655 -41.5325 76.4441 -51.6862 -1256.61 GPRESSAVG: 2329100 671.504 89.6598 63.5241 99.2461 512.641 -49.2743 82.285 -46.9327 -1251.71 ENERGY: 2329100 6441.5577 12356.8533 5043.0790 258.1574 -113407.1017 1337.9065 0.8027 0.0000 35372.7124 -52596.0326 309.9137 -87968.7451 -52418.7663 310.6447 -12150.4656 349.0905 455477.1990 -22.4035 -22.5206 SMD 2329200 -18.8235 -6.32651 -17.679 0 0 -81.6288 PRESSURE: 2329200 -12301.9 -84.8781 508.265 -84.8781 -11884.3 -118.546 532.853 -142.374 -13302.6 GPRESSURE: 2329200 149.601 22.7437 278.751 33.8574 763.85 -141.159 257.374 -134.45 -1081.55 PRESSAVG: 2329200 574.998 5.4426 75.2925 5.4426 406.078 51.5266 78.995 35.7722 -1032.02 GPRESSAVG: 2329200 568.364 16.1023 83.7241 -2.04158 409.673 44.0655 73.4129 35.7795 -1039.71 ENERGY: 2329200 6414.9066 12303.2678 5020.1908 233.2101 -113326.0585 1333.0199 0.9230 0.0000 35389.5475 -52630.9929 310.0612 -88020.5404 -52456.1023 311.7465 -12496.2633 -56.0346 455725.7186 -16.9804 -20.5563 SMD 2329300 -18.4187 -6.25985 -17.8412 0 0 -25.6446 PRESSURE: 2329300 -11511.1 -148.591 149.127 -148.591 -11521.8 68.9334 152.317 41.6337 -13211.6 GPRESSURE: 2329300 772.172 72.9821 -21.1576 156.668 789.792 48.7878 74.8178 188.268 -1206.2 PRESSAVG: 2329300 605.299 41.0619 68.9657 41.0619 460.107 10.4188 80.0785 -17.7575 -1134.06 GPRESSAVG: 2329300 610.07 34.6079 60.0929 42.7656 447.618 19.7889 91.8818 -19.4817 -1130.29 ENERGY: 2329300 6553.1072 12240.5689 4933.8413 248.5179 -113211.5965 1113.4457 1.8148 0.0000 35420.9356 -52699.3652 310.3362 -88120.3008 -52508.8385 310.7569 -12081.5080 118.5885 455663.9746 -22.8854 -24.2019 SMD 2329400 -18.114 -5.97023 -18.0523 0 -0 47.3453 PRESSURE: 2329400 -10830.6 -337.788 192.378 -337.788 -11583.1 -246.63 190.598 -271.182 -12825.4 GPRESSURE: 2329400 1012.99 -25.3652 120.793 -176.138 761.855 -44.5571 -43.0077 -48.9947 -1162.83 PRESSAVG: 2329400 528.91 26.9336 51.0457 26.9336 409.904 39.4142 50.8118 12.6818 -993.035 GPRESSAVG: 2329400 525.197 28.6306 59.1585 34.9773 415.504 46.6837 32.6016 14.2983 -994.33 ENERGY: 2329400 6451.6008 12321.6002 5043.3939 240.3827 -113543.9796 1449.2458 1.5768 0.0000 35315.4134 -52720.7659 309.4117 -88036.1793 -52532.8151 310.9732 -11746.3660 204.0054 454649.3557 -18.0738 -17.8765 SMD 2329500 -17.6412 -5.88232 -18.2048 0 -0 99.9705 PRESSURE: 2329500 -11733.4 55.7732 -41.2263 55.7732 -11497.7 -227 -35.8672 -244.137 -13395.7 GPRESSURE: 2329500 518.211 72.0898 -116.935 189.914 357.089 -165.229 48.511 -161.812 -1502.11 PRESSAVG: 2329500 614.431 -6.51865 49.7146 -6.51865 521.103 33.6832 50.7041 14.4252 -1115.02 GPRESSAVG: 2329500 624.853 3.62533 52.2738 -17.0581 513.47 18.1806 54.0555 19.637 -1115.04 ENERGY: 2329500 6423.9942 12167.4214 5001.0365 261.4704 -113405.0388 1252.9511 1.2165 0.0000 35517.6528 -52779.2958 311.1836 -88296.9486 -52591.0931 310.7196 -12208.9450 -208.9363 455909.1857 6.8388 7.7606 SMD 2329600 -17.7225 -6.07737 -17.7719 0 0 -50.7624 PRESSURE: 2329600 -10977.1 234.071 379.114 234.071 -10843 -76.7321 384.495 -90.2578 -12883.6 GPRESSURE: 2329600 1171.34 68.8148 280.187 118.935 885.6 31.9596 231.254 4.6717 -1063.99 PRESSAVG: 2329600 633.395 66.1709 53.0314 66.1709 423.4 21.6771 59.3393 4.63906 -1036.1 GPRESSAVG: 2329600 637.906 43.0641 36.341 70.6526 430.749 21.2548 75.6591 1.1928 -1042.13 ENERGY: 2329600 6461.4947 12363.4763 4997.9130 213.0669 -113338.0116 1206.7345 1.1110 0.0000 35369.3863 -52724.8289 309.8846 -88094.2152 -52541.4745 310.8674 -11567.9033 330.9822 455312.2038 6.8993 8.8425 SMD 2329700 -18.0947 -6.41634 -17.1157 0 0 -279.055 PRESSURE: 2329700 -12123.5 -6.79512 97.6282 -6.79512 -11643.4 -189.137 105.977 -202.523 -13182.1 GPRESSURE: 2329700 341.278 11.73 137.554 -142.2 559.926 -187.313 31.4565 -58.3194 -1437.44 PRESSAVG: 2329700 616.605 7.44087 167.305 7.44087 411.262 -41.0111 175.288 -54.8906 -1035.03 GPRESSAVG: 2329700 609.041 21.7837 182.746 6.63629 413.703 -45.6003 162.755 -56.5762 -1021.55 ENERGY: 2329700 6466.5796 12194.6673 5013.3873 241.5200 -113263.0899 1028.6525 1.4218 0.0000 35648.9593 -52667.9022 312.3340 -88316.8615 -52474.0704 311.0438 -12316.3339 -178.7451 455708.1336 -2.3892 0.3984 SMD 2329800 -18.3613 -6.20207 -17.7174 0 0 -70.3657 PRESSURE: 2329800 -11333.7 -50.1987 102.069 -50.1987 -12079.9 -306.824 106.252 -327.888 -12957.5 GPRESSURE: 2329800 901.825 -180.947 158.549 -39.4352 676.728 -237.133 253.118 -254.491 -749.762 PRESSAVG: 2329800 651.116 -21.5346 216.629 -21.5346 527.64 -18.3279 225.351 -35.0761 -1128.82 GPRESSAVG: 2329800 645.202 -20.7827 212.796 -16.1322 532.32 -13.9762 231.102 -33.5432 -1133.76 ENERGY: 2329800 6401.1467 12446.8630 5019.8691 256.0136 -113608.2633 1388.4231 1.5500 0.0000 35289.2468 -52805.1510 309.1824 -88094.3978 -52619.1801 311.4897 -12123.7018 276.2634 454740.7652 16.6446 14.5866 SMD 2329900 -18.2608 -5.59885 -18.4664 0 -0 189.457 PRESSURE: 2329900 -11644.9 -487.252 461.938 -487.252 -12637 5.43122 464.342 -3.76357 -13287.4 GPRESSURE: 2329900 801.623 -177.653 482.243 -219.715 -57.3025 -33.9865 355.4 -141.439 -1321.8 PRESSAVG: 2329900 655.939 -55.0052 138.414 -55.0052 519.419 -73.1715 141.652 -89.9038 -993.009 GPRESSAVG: 2329900 663.182 -56.3754 132.632 -61.2352 523.255 -64.3892 132.316 -95.3292 -1002.55 ENERGY: 2329900 6489.1129 12431.4119 5042.4592 240.8000 -113435.3537 1082.5441 1.7111 0.0000 35412.1395 -52735.1750 310.2591 -88147.3146 -52549.1702 310.2584 -12523.1068 -192.4948 455277.6056 60.7831 61.2955 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2330000 -18.3339 -5.49924 -17.8907 0 0 -10.8857 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2330000 -11114.5 -180.082 33.7192 -180.082 -11748.4 217.421 44.7026 204.413 -13186.3 GPRESSURE: 2330000 667.341 -143.906 -0.481806 -206.972 373.692 170.17 -44.015 125.508 -942.918 PRESSAVG: 2330000 651.749 -99.2331 120.72 -99.2331 342.492 28.8308 126.615 16.2314 -1055.76 GPRESSAVG: 2330000 649.619 -103.818 126.737 -89.4697 334.786 19.9586 130.568 12.1675 -1048.4 TIMING: 2330000 CPU: 24562.1, 0.0228708/step Wall: 24562.1, 0.0228708/step, 31.3139 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330000 6389.1056 12445.9912 4998.9938 264.5649 -113272.3991 1058.9671 1.9201 0.0000 35388.5350 -52724.3213 310.0523 -88112.8564 -52539.8683 311.2341 -12016.4170 32.7050 456119.1074 -20.5056 -21.3327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2330000 WRITING COORDINATES TO DCD FILE AT STEP 2330000 WRITING COORDINATES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART VELOCITIES SMD 2330100 -18.401 -5.72092 -17.4025 0 0 -180.818 PRESSURE: 2330100 -11050.4 124.824 134.564 124.824 -11991 216.556 155.298 193.833 -13177.9 GPRESSURE: 2330100 1059.84 11.9793 -14.1003 68.8388 400.496 50.939 151.486 199.168 -1035.24 PRESSAVG: 2330100 608.958 9.38989 131.348 9.38989 446.26 50.265 156.307 29.2286 -1071.67 GPRESSAVG: 2330100 609.87 11.5059 123.637 -5.58926 450.522 54.1727 167.616 37.3762 -1074.45 ENERGY: 2330100 6347.1170 12268.3957 5019.6857 261.7889 -113401.6126 1149.3330 3.3208 0.0000 35582.8774 -52769.0941 311.7550 -88351.9715 -52572.4293 310.5106 -12073.0995 141.6984 455335.3649 -5.4834 -4.6852 SMD 2330200 -18.5669 -5.96848 -17.5638 0 0 -125.129 PRESSURE: 2330200 -11920.4 53.9536 260.253 53.9536 -11630.7 222.658 279.705 204.085 -13625.9 GPRESSURE: 2330200 243.498 40.7801 269.155 -311.075 744.584 53.2211 180.726 140.192 -1617.24 PRESSAVG: 2330200 685.16 -49.4578 191.382 -49.4578 488.343 5.32296 210.708 -17.7555 -1215.7 GPRESSAVG: 2330200 686.695 -40.7463 189.512 -41.61 485.302 13.902 201.169 -22.7972 -1215.18 ENERGY: 2330200 6474.7215 12286.0632 5046.9833 234.3998 -113353.3213 1129.0671 2.8105 0.0000 35406.7629 -52772.5130 310.2120 -88179.2759 -52580.9102 311.1236 -12392.3371 -209.7195 455680.7508 -14.0650 -14.3928 SMD 2330300 -18.5087 -5.73366 -18.5147 0 -0 204.86 PRESSURE: 2330300 -11887.5 221 -106.041 221 -11876.4 -135.966 -91.0952 -157.187 -13408 GPRESSURE: 2330300 284.935 -19.1485 -20.4397 -9.40198 476.31 -83.2834 -30.1616 -151.792 -1196.65 PRESSAVG: 2330300 708.604 64.1384 19.9586 64.1384 453.346 57.3198 32.3317 39.4887 -1252.6 GPRESSAVG: 2330300 710.066 49.7774 29.348 60.9324 453.602 52.3292 41.667 42.691 -1247.34 ENERGY: 2330300 6507.8124 12259.3637 4976.0331 245.6662 -113264.1427 1123.0982 2.3750 0.0000 35369.8573 -52779.9368 309.8887 -88149.7940 -52595.5066 310.5104 -12390.6022 -145.1341 455508.9015 -30.2151 -27.8908 SMD 2330400 -18.4501 -5.76559 -18.5369 0 -0 212.219 PRESSURE: 2330400 -11474.3 -234.604 7.75434 -234.604 -12258.2 104.775 8.48638 96.0309 -13204.9 GPRESSURE: 2330400 711.084 -306.269 -93.3716 -185.634 350.158 31.1701 -6.30603 -85.5005 -940.361 PRESSAVG: 2330400 694.241 -50.4804 45.0708 -50.4804 569.966 2.30281 48.012 -8.76642 -1168.59 GPRESSAVG: 2330400 696.948 -49.4919 45.7149 -49.1881 566.894 -3.79362 42.8239 -8.0177 -1174.93 ENERGY: 2330400 6420.7802 12296.1431 5017.3972 238.6889 -113202.1856 1246.6227 1.8318 0.0000 35176.0051 -52804.7166 308.1903 -87980.7217 -52618.8787 309.5829 -12312.5042 40.2937 455556.8288 31.8737 29.6366 SMD 2330500 -18.1973 -5.71078 -18.0622 0 -0 46.9827 PRESSURE: 2330500 -11723.2 -109.171 200.439 -109.171 -11870.4 272.032 200.327 258.658 -13252 GPRESSURE: 2330500 637.44 42.131 228.278 8.57971 505.818 -56.7105 113.222 -25.576 -1073.95 PRESSAVG: 2330500 580.312 -76.2861 40.7264 -76.2861 508.482 19.9292 39.6754 8.4741 -1176.25 GPRESSAVG: 2330500 572.2 -67.6131 41.3788 -75.2425 508.169 27.5115 33.9878 4.56383 -1172.48 ENERGY: 2330500 6490.9778 12288.6285 4995.5287 236.6316 -113253.5306 1252.6630 1.8604 0.0000 35258.5802 -52728.6604 308.9138 -87987.2406 -52537.1471 309.5662 -12281.8670 23.1042 455443.8023 -29.1518 -30.7024 SMD 2330600 -17.9987 -5.72793 -17.8879 0 0 -13.922 PRESSURE: 2330600 -12080.7 -92.5601 259.165 -92.5601 -11502.7 -107.892 264.048 -120.166 -13615.2 GPRESSURE: 2330600 273.306 46.3752 -21.6188 142.098 335.342 -245.898 92.1907 -287.069 -1490.71 PRESSAVG: 2330600 638.305 3.70232 132.792 3.70231 512.553 56.0915 134.496 42.9509 -1172.57 GPRESSAVG: 2330600 641.612 2.46482 130.267 7.34578 508.905 60.2457 147.891 45.5704 -1167.87 ENERGY: 2330600 6449.3248 12215.7270 4995.1315 262.0597 -113182.5323 990.4269 1.0676 0.0000 35593.6188 -52675.1760 311.8492 -88268.7948 -52483.6440 309.6424 -12399.5418 -294.0202 455722.9125 -7.2371 -5.7829 SMD 2330700 -17.6552 -5.95226 -17.9836 0 -0 18.9575 PRESSURE: 2330700 -11676.6 -352.664 521.561 -352.664 -11668.9 -280.329 531.863 -289.709 -13740.9 GPRESSURE: 2330700 463.108 -309.011 241.055 -367.475 413.49 -166.838 200.513 -291.875 -1498.29 PRESSAVG: 2330700 505.741 21.5799 46.6887 21.5799 574.779 -147.159 55.3928 -159.904 -1013.59 GPRESSAVG: 2330700 500.732 20.0314 45.5452 15.0848 582.423 -140.313 44.5593 -161.464 -1025.65 ENERGY: 2330700 6472.2212 12285.3903 5034.4722 246.5534 -113065.4673 983.7359 1.4004 0.0000 35322.7550 -52718.9389 309.4760 -88041.6939 -52532.8298 311.0620 -12362.1390 -207.2293 455466.9034 22.3112 19.1680 SMD 2330800 -17.8258 -5.87801 -18.0789 0 -0 51.7288 PRESSURE: 2330800 -11489.9 -64.0249 210.032 -64.0249 -11512.8 -574.786 211.283 -591.722 -13440.1 GPRESSURE: 2330800 717.302 -39.1415 -70.8209 -200.724 717.457 -315.102 13.9765 -396.337 -1242.46 PRESSAVG: 2330800 561.027 -33.5346 29.6693 -33.5346 582.36 -263.822 35.953 -275.993 -1294.59 GPRESSAVG: 2330800 565.752 -33.3825 35.3934 -40.0315 577.099 -268.868 32.6671 -267.777 -1292.77 ENERGY: 2330800 6548.9219 12285.7605 5008.1080 250.0420 -113241.7926 1171.2905 2.0032 0.0000 35303.1763 -52672.4900 309.3045 -87975.6663 -52488.4998 310.5126 -12147.6097 64.0995 454545.6583 -50.4022 -49.9729 SMD 2330900 -17.9848 -5.88636 -17.9944 0 -0 22.0328 PRESSURE: 2330900 -11832.3 -122.132 152.241 -122.132 -12158.3 -417.714 154.742 -438.104 -13700.6 GPRESSURE: 2330900 86.2003 -88.6005 107.11 -146.159 -57.0024 -296.698 148.851 -358.601 -1858.92 PRESSAVG: 2330900 696.784 -62.9201 43.0309 -62.9201 513.051 -172.899 44.9623 -190.3 -1142.96 GPRESSAVG: 2330900 695.064 -62.6538 41.0319 -50.2635 517.108 -172.511 52.5924 -190.86 -1140.53 ENERGY: 2330900 6541.4737 12250.3511 5046.9327 250.3381 -112934.4900 844.3835 1.4650 0.0000 35382.8070 -52616.7389 310.0021 -87999.5459 -52423.9790 309.8914 -12563.7289 -609.9087 457651.5378 22.2929 23.8799 SMD 2331000 -17.9794 -5.59499 -17.9923 0 -0 20.9488 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2331000 -11822.2 -362.849 464.288 -362.849 -11640.6 -2.48141 461.565 -15.1454 -13110.7 GPRESSURE: 2331000 113.561 -115.48 184.491 -255.865 456.237 10.8846 313.68 152.52 -1279.22 PRESSAVG: 2331000 541.208 -116.761 162.167 -116.761 558.07 -102.84 163.237 -119.693 -1139.27 GPRESSAVG: 2331000 537.096 -119.483 147.404 -110.499 559.822 -104.138 157.935 -125.38 -1140.59 TIMING: 2331000 CPU: 24585, 0.0229237/step Wall: 24585, 0.0229237/step, 31.38 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2331000 6473.9576 12373.8542 5077.2227 238.9771 -113009.6571 1000.0390 0.4884 0.0000 35273.8713 -52571.2469 309.0477 -87845.1182 -52385.7287 310.4458 -12191.1455 -236.4747 457480.1083 -13.3303 -14.5578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2331000 WRITING COORDINATES TO DCD FILE AT STEP 2331000 WRITING COORDINATES TO RESTART FILE AT STEP 2331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2331000 FINISHED WRITING RESTART VELOCITIES SMD 2331100 -17.9776 -5.36758 -18.2346 0 -0 104.761 PRESSURE: 2331100 -11626.9 -540.256 578.746 -540.256 -11222.8 -248.631 577.141 -257.074 -12828.5 GPRESSURE: 2331100 792.371 -221.375 414.646 -244.997 1128.9 49.4392 442.956 -82.3834 -797.877 PRESSAVG: 2331100 499.008 -104.734 196.034 -104.734 662.641 -111.271 196.792 -126.152 -1127.32 GPRESSAVG: 2331100 510.292 -96.0837 202.61 -116.414 657.525 -120.731 188.68 -124.363 -1129.01 ENERGY: 2331100 6492.5207 12294.6421 5019.0617 237.0592 -113112.1286 1335.7689 0.4846 0.0000 35195.5552 -52537.0361 308.3616 -87732.5913 -52347.0250 310.0189 -11892.7454 374.4653 457316.2273 11.4444 12.9352 SMD 2331200 -18.0057 -5.43978 -18.3097 0 -0 130.516 PRESSURE: 2331200 -11106.4 -125.574 129.624 -125.574 -10548.2 51.0777 136.452 37.9763 -12774.1 GPRESSURE: 2331200 1048.3 131.785 60.6335 131.522 1756.06 153.48 114.671 -104.559 -626.547 PRESSAVG: 2331200 438.629 -34.158 150.217 -34.158 611.987 -11.3473 153.441 -21.7222 -1175.31 GPRESSAVG: 2331200 434.082 -37.918 150.094 -32.175 611.524 -2.57076 167.134 -35.9684 -1173.02 ENERGY: 2331200 6372.4621 12395.6844 5013.1315 245.6872 -113379.7324 1630.0926 1.1496 0.0000 35109.4779 -52612.0473 307.6074 -87721.5252 -52426.4870 310.2170 -11476.2550 725.9398 456452.2920 -41.5660 -42.4728 LDB: ============= START OF LOAD BALANCING ============== 24597.2 LDB: ============== END OF LOAD BALANCING =============== 24597.2 SMD 2331300 -17.915 -5.38606 -18.431 0 -0 172.301 PRESSURE: 2331300 -11357.8 93.9856 118.093 93.9856 -11879.1 -228.755 128.757 -230.476 -13275 GPRESSURE: 2331300 635.496 187.672 190.347 174.352 414.913 -382.524 113.066 -284.119 -1201.5 PRESSAVG: 2331300 461.856 37.2036 167.955 37.2036 633.155 -118.605 178.072 -125.942 -1206.29 GPRESSAVG: 2331300 454.343 31.8841 177.164 34.3105 628.024 -125.396 168.227 -113.886 -1196.27 ENERGY: 2331300 6491.5541 12280.1949 5084.3278 224.3646 -113145.6299 1189.5263 1.5642 0.0000 35234.9524 -52639.1455 308.7067 -87874.0979 -52454.9773 309.9425 -12170.6343 -50.3625 455571.3720 -37.0929 -37.9680 LDB: ============= START OF LOAD BALANCING ============== 24599.5 LDB: TIME 24599.5 LOAD: AVG 1.50767 MAX 1.5407 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22524 LDB: TIME 24599.5 LOAD: AVG 1.50767 MAX 1.5407 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22524 LDB: ============== END OF LOAD BALANCING =============== 24599.5 SMD 2331400 -18.1391 -5.29027 -18.5319 0 -0 207.01 PRESSURE: 2331400 -11676.9 190.045 -73.3531 190.045 -11540.4 -255.134 -56.9849 -253.475 -13714.9 GPRESSURE: 2331400 447.653 267.663 79.709 113.197 503.653 -168.477 87.3204 -318.332 -1806.84 PRESSAVG: 2331400 538.044 -23.3315 215.769 -23.3315 643.449 -205.539 229.488 -204.112 -1191.82 GPRESSAVG: 2331400 544.522 -21.538 204.401 -19.0309 643.897 -192.396 236.85 -208.488 -1198.71 ENERGY: 2331400 6483.8137 12386.8665 5065.2379 229.0382 -113267.8549 1170.9354 2.3852 0.0000 35315.0769 -52614.5011 309.4087 -87929.5780 -52430.0082 310.1787 -12310.7377 -285.1774 455534.1309 -3.4420 -3.4298 SMD 2331500 -18.3007 -5.61383 -18.3082 0 -0 128.946 PRESSURE: 2331500 -11545.6 -45.5273 304.639 -45.5273 -10939.8 -98.9033 310.65 -99.1702 -13286.5 GPRESSURE: 2331500 712.422 -21.156 352.198 58.1473 1018.11 57.8311 263.722 57.3568 -1031 PRESSAVG: 2331500 492.543 106.962 168.147 106.962 639.167 -86.8018 180.813 -81.9076 -1135.72 GPRESSAVG: 2331500 499.305 108.985 178.986 89.7685 638.47 -103.675 185.872 -68.478 -1129.83 ENERGY: 2331500 6455.9214 12299.1953 4966.9141 225.4195 -113301.4164 1302.6656 1.4183 0.0000 35507.7360 -52542.1463 311.0967 -88049.8823 -52353.3456 311.2892 -11923.9874 233.1769 455675.3723 -1.3358 2.6500 SMD 2331600 -18.2834 -6.06694 -17.9513 0 -0 4.61801 PRESSURE: 2331600 -11481 229.958 456.243 229.958 -11381.4 -414.841 467.257 -409.042 -13445.3 GPRESSURE: 2331600 840.288 165.754 544.381 124.517 817.638 -357.187 380.089 -305.05 -1176.81 PRESSAVG: 2331600 521.769 13.8971 137.668 13.8971 711.007 -73.4804 146.272 -69.7853 -1352.37 GPRESSAVG: 2331600 523.747 13.9695 128.889 22.5521 715.131 -63.3984 137.063 -75.7142 -1356.67 ENERGY: 2331600 6498.7156 12182.1785 5008.9948 260.8164 -113536.2635 1513.3973 2.5296 0.0000 35501.0847 -52568.5466 311.0384 -88069.6313 -52382.6268 311.1169 -12102.5959 160.3707 455919.0820 -39.8662 -39.2651 SMD 2331700 -18.2956 -6.28651 -18.066 0 -0 44.1364 PRESSURE: 2331700 -11791.8 197.77 51.3087 197.77 -11654 -58.5826 59.7317 -61.7329 -13522.2 GPRESSURE: 2331700 669.911 1.06392 -10.1279 -61.9712 452.493 -33.1535 101.859 111.503 -1361.03 PRESSAVG: 2331700 543.281 -54.6423 169.631 -54.6423 566.52 -160.014 179.615 -160.67 -1169.15 GPRESSAVG: 2331700 536.077 -52.8122 173.265 -51.9275 570.501 -179.427 173.19 -157.478 -1168.56 ENERGY: 2331700 6480.4042 12161.2908 5077.0378 249.4372 -113410.1769 1285.0126 1.9145 0.0000 35486.3455 -52668.7343 310.9093 -88155.0798 -52484.9248 311.4948 -12322.6628 -79.5407 457065.9113 -19.7833 -20.6613 SMD 2331800 -18.0863 -6.45365 -18.2534 0 -0 108.856 PRESSURE: 2331800 -12321.3 -23.1756 -33.1402 -23.1756 -11793.6 221.307 -32.7746 204.007 -13382.1 GPRESSURE: 2331800 260.549 -107.992 71.1201 83.3604 495.369 24.2727 174.544 120.905 -1186.55 PRESSAVG: 2331800 551.889 17.3168 4.53657 17.3168 540.213 -136.972 9.52089 -145.658 -1166.11 GPRESSAVG: 2331800 548.842 14.2176 3.02748 26.0047 542.114 -123.546 13.4844 -152.802 -1161.09 ENERGY: 2331800 6368.3322 12209.4417 5037.3031 257.0066 -113404.4232 1396.5825 1.8676 0.0000 35331.1313 -52802.7581 309.5494 -88133.8894 -52614.9576 310.5153 -12499.0208 -143.5423 456355.8994 -24.6689 -23.3782 SMD 2331900 -18.0189 -6.22697 -18.3096 0 -0 128.037 PRESSURE: 2331900 -12032.8 -244.232 72.2077 -244.232 -11482.3 -155.722 68.9429 -169.33 -13716.9 GPRESSURE: 2331900 428.923 -219.282 64.2331 -104.754 716.009 -207.321 54.2751 -177.477 -1131.41 PRESSAVG: 2331900 564.716 -35.5796 97.2506 -35.5796 575.816 -116.368 96.2693 -129.464 -1112.72 GPRESSAVG: 2331900 569.504 -32.5094 105.99 -25.8643 572.738 -116.287 94.9934 -124.902 -1115.17 ENERGY: 2331900 6434.0784 12449.3637 4964.6828 259.3639 -113512.9639 1245.5974 1.3259 0.0000 35283.8773 -52874.6745 309.1354 -88158.5518 -52685.8855 310.2723 -12410.6763 4.5072 456392.7281 9.2716 9.0243 SMD 2332000 -17.7971 -5.64083 -18.1713 0 -0 79.6419 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2332000 WRITING COORDINATES TO RESTART FILE AT STEP 2332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2332000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2332000 -11138.4 -240.951 -4.08329 -240.951 -11633.7 -81.6261 -1.28487 -92.1789 -13135.6 GPRESSURE: 2332000 1156.05 -208.698 207.153 -245.163 837.773 -50.3971 62.3917 -57.5317 -807.846 PRESSAVG: 2332000 595.504 -104.702 -14.3226 -104.702 629.503 -127.759 -15.1516 -139.044 -1244.68 GPRESSAVG: 2332000 592.152 -113.098 -24.2878 -118.849 632.524 -120.769 -10.9628 -141.601 -1245.02 TIMING: 2332000 CPU: 24608, 0.023002/step Wall: 24608, 0.023002/step, 31.4808 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2332000 6462.9320 12209.9362 4984.4369 251.1896 -113643.4481 1411.3078 1.5824 0.0000 35343.3143 -52978.7490 309.6561 -88322.0633 -52793.5698 309.5847 -11969.2446 395.3255 455349.2639 -6.5563 -6.7832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2332000 SMD 2332100 -18.1743 -5.52295 -18.1882 0 -0 85.175 PRESSURE: 2332100 -11451.9 -170.038 103.308 -170.038 -10703.7 -295.532 111.497 -319.056 -12564.7 GPRESSURE: 2332100 715.09 -55.3772 125.156 -27.5341 1254 -165.409 124.627 -464.533 -484.984 PRESSAVG: 2332100 534.132 -12.4931 -13.2084 -12.4931 679.186 -46.804 -9.94871 -61.3671 -1183.22 GPRESSAVG: 2332100 533.547 -13.3839 -9.50863 -6.78305 677.118 -48.4735 -14.0229 -68.7953 -1187.4 ENERGY: 2332100 6382.3239 12222.3591 4975.2969 238.2026 -113520.1104 1269.8047 2.9286 0.0000 35417.4396 -53011.7549 310.3056 -88429.1945 -52821.7442 309.4647 -11573.4450 494.7030 455880.4896 10.0331 7.7534 SMD 2332200 -17.9122 -5.36698 -17.9547 0 -0 3.71345 PRESSURE: 2332200 -11211.4 -7.17692 -209.604 -7.17692 -11522.4 -363.201 -207.079 -381.205 -13249.5 GPRESSURE: 2332200 629.962 335.206 -220.362 142.798 655.739 -257.434 -164.958 -261.427 -1073.38 PRESSAVG: 2332200 413.773 -21.1084 60.0386 -21.1084 613.241 -41.1901 77.5348 -70.5351 -1134.9 GPRESSAVG: 2332200 411.625 -24.1319 59.5214 -11.6749 621.475 -50.828 76.6415 -67.696 -1133.01 ENERGY: 2332200 6338.8525 12242.8591 5013.8850 245.5855 -113254.9116 1153.9899 1.5308 0.0000 35260.7581 -52997.4507 308.9328 -88258.2088 -52809.6339 309.8205 -11994.4239 70.7741 455033.4598 -35.9630 -33.3034 SMD 2332300 -17.7531 -5.78352 -17.9164 0 0 -9.94764 PRESSURE: 2332300 -11876.2 128.316 -188.613 128.316 -12089.3 217.759 -189.561 189.094 -13490.7 GPRESSURE: 2332300 460.409 -34.1348 -123.864 160.498 436.768 193.648 -109.687 241.746 -1503.72 PRESSAVG: 2332300 626.557 31.9275 80.4998 31.9275 564.443 -125.97 81.6928 -149.428 -1153.06 GPRESSAVG: 2332300 632.522 40.3751 76.8818 23.1741 564.784 -115.575 84.2351 -153.162 -1162.43 ENERGY: 2332300 6396.1579 12272.4584 4992.6861 270.7511 -113425.7430 1089.5654 2.1170 0.0000 35384.8214 -53017.1857 310.0198 -88402.0071 -52827.8263 309.7214 -12485.4060 -202.1805 454691.7814 12.6482 11.6255 SMD 2332400 -17.6934 -5.67955 -18.0988 0 -0 53.0888 PRESSURE: 2332400 -11966.2 192.465 51.7732 192.465 -11365.5 -214.195 50.4798 -239.156 -13626.2 GPRESSURE: 2332400 481.411 209.941 33.0205 99.1579 661.099 -217.593 57.1377 -88.9077 -1612.78 PRESSAVG: 2332400 615.286 15.8945 20.4715 15.8945 604.87 -107.257 21.2357 -132.644 -1268.48 GPRESSAVG: 2332400 614.486 11.4195 30.4176 6.57425 595.782 -117.076 19.0613 -128.458 -1268.89 ENERGY: 2332400 6366.6615 12290.1380 5050.1516 241.0101 -113087.3856 871.4643 1.8940 0.0000 35275.6442 -52990.4219 309.0633 -88266.0662 -52807.4224 309.1789 -12319.3307 -156.7565 455181.8736 -16.1096 -19.5403 SMD 2332500 -17.6208 -5.83871 -18.2072 0 -0 90.3805 PRESSURE: 2332500 -11554.7 235.769 -245.089 235.769 -11210.6 -136.095 -239.714 -152.075 -13251.8 GPRESSURE: 2332500 550.847 157.22 -324.317 128.668 736.233 -8.15664 -168.055 2.86167 -1312.2 PRESSAVG: 2332500 578.566 -23.6738 69.4172 -23.6738 571.97 -77.2521 70.0487 -97.7522 -1145.87 GPRESSAVG: 2332500 577.69 -10.6474 58.5457 -19.1304 560.444 -67.0997 82.0605 -98.3269 -1130.98 ENERGY: 2332500 6461.9865 12205.3574 4989.0332 257.3295 -113336.9841 1133.0566 1.5632 0.0000 35318.8389 -52969.8188 309.4417 -88288.6577 -52785.9193 309.9919 -12005.7164 -8.3730 454921.9702 1.5552 2.3861 SMD 2332600 -18.0362 -6.05219 -18.1374 0 -0 65.7963 PRESSURE: 2332600 -11386.2 219.013 -109.027 219.013 -11460 -249.657 -100.835 -268.15 -13343.6 GPRESSURE: 2332600 783.753 44.1913 6.28027 45.7005 626.011 -195.144 -9.63123 -208.399 -1534.75 PRESSAVG: 2332600 559.344 37.8451 69.4777 37.8451 747.753 -36.3928 77.3095 -50.2093 -1338.99 GPRESSAVG: 2332600 554.983 34.9148 80.6327 31.2585 756.577 -37.8483 74.5617 -49.0493 -1341.55 ENERGY: 2332600 6415.8438 12296.7075 4995.7826 242.6977 -113213.3848 1061.4491 1.5982 0.0000 35198.9501 -53000.3558 308.3913 -88199.3059 -52814.1482 309.7073 -12063.2642 -41.6617 455326.8059 -10.6304 -9.9972 SMD 2332700 -18.1562 -5.69603 -18.0768 0 -0 44.4101 PRESSURE: 2332700 -11700.4 243.826 -328.472 243.826 -10972 -86.9506 -321.21 -110.506 -13319.6 GPRESSURE: 2332700 910.741 -56.5867 -52.4919 90.7476 1124.04 -139.987 -66.7048 -177.002 -985.557 PRESSAVG: 2332700 621.039 62.0069 -59.9252 62.0069 669.898 -116.016 -50.9876 -140.407 -1317.14 GPRESSAVG: 2332700 628.156 60.2866 -68.2978 65.9276 673.677 -107.151 -56.5794 -143.514 -1316.54 ENERGY: 2332700 6472.0541 12259.4703 5038.1166 253.0921 -113474.3306 1334.4015 1.7105 0.0000 35062.2168 -53053.2687 307.1933 -88115.4855 -52869.3681 308.7985 -11997.3308 349.7407 455529.5667 -8.7342 -4.9029 SMD 2332800 -18.081 -5.12121 -17.7543 0 0 -68 PRESSURE: 2332800 -11888.6 127.06 -306.031 127.06 -11616.8 -150.746 -279.771 -175.628 -14008.2 GPRESSURE: 2332800 338.468 -32.8601 44.8247 -51.4774 333.734 -36.7474 -21.6555 -41.8475 -1647.45 PRESSAVG: 2332800 575.78 79.6315 -44.11 79.6315 756.423 -119.512 -28.525 -141.934 -1311.69 GPRESSAVG: 2332800 578.722 84.8564 -44.229 75.6557 752.689 -123.439 -16.6395 -131.975 -1308.05 ENERGY: 2332800 6409.2091 12175.5916 4912.9999 236.7694 -113216.3656 1016.2856 1.2430 0.0000 35366.4212 -53097.8457 309.8586 -88464.2669 -52902.8591 308.3969 -12504.5209 -325.0816 456346.9616 6.8383 7.7870 SMD 2332900 -17.8653 -5.59545 -17.4955 0 0 -158.235 PRESSURE: 2332900 -11345 54.1189 -373.24 54.1189 -11278.2 -148.655 -367.398 -161.206 -13319.4 GPRESSURE: 2332900 809.324 -102.137 -191.28 -10.8556 687.285 -34.6648 -259.82 -94.4572 -1285.48 PRESSAVG: 2332900 674.912 9.40469 46.2969 9.40469 698.664 -96.5573 57.0468 -107.809 -1365.68 GPRESSAVG: 2332900 664.427 7.4413 55.3258 5.57228 710.87 -106.336 45.9526 -108.595 -1379.24 ENERGY: 2332900 6461.4680 12121.6656 4962.7633 239.8384 -113192.1553 1281.0134 0.3599 0.0000 35126.5360 -52998.5107 307.7569 -88125.0467 -52812.3353 308.2055 -11980.8434 70.3774 455580.5703 2.6321 -1.3155 SMD 2333000 -17.9963 -6.15993 -17.6706 0 0 -97.7726 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2333000 -11368.4 -28.0151 177.963 -28.0151 -11380.8 -549.787 179.934 -562.706 -13072.9 GPRESSURE: 2333000 726.957 -130.184 199.032 -137.114 921.633 -83.4265 2.63275 -300.031 -724.37 PRESSAVG: 2333000 607.646 35.6362 62.1501 35.6362 718.46 -126.105 68.3893 -138.244 -1331.22 GPRESSAVG: 2333000 615.684 29.5301 54.583 40.7821 709.533 -118.272 63.2326 -150.311 -1316.43 TIMING: 2333000 CPU: 24630.9, 0.022903/step Wall: 24630.9, 0.022903/step, 31.3389 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2333000 6373.4093 12170.2715 5002.1255 264.1927 -113300.3536 1313.1449 0.5314 0.0000 35152.9106 -53023.7678 307.9879 -88176.6784 -52835.6767 309.0433 -11940.6903 308.0732 454186.8203 -1.7039 2.9280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2333000 WRITING COORDINATES TO DCD FILE AT STEP 2333000 WRITING COORDINATES TO RESTART FILE AT STEP 2333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2333000 FINISHED WRITING RESTART VELOCITIES SMD 2333100 -17.7258 -5.94753 -17.9421 0 0 -3.80165 PRESSURE: 2333100 -12016.8 -324.532 9.75476 -324.532 -11498.1 -564.922 8.12817 -575.318 -13436.7 GPRESSURE: 2333100 456.949 -114.445 5.83732 -192.514 783.095 -78.6059 54.4552 -177.249 -1361.33 PRESSAVG: 2333100 525.446 -3.02038 -8.04345 -3.02038 586.239 -124.064 -7.74176 -135.006 -1111.59 GPRESSAVG: 2333100 523.78 -0.186276 -2.72053 4.61084 586.078 -117.184 2.48243 -131.889 -1121.16 ENERGY: 2333100 6403.1348 12240.4364 5005.6178 248.1596 -113301.0947 1040.1357 1.0743 0.0000 35432.4194 -52930.1166 310.4368 -88362.5361 -52742.0752 308.9572 -12317.2085 -40.4275 454896.8284 0.0304 -3.7657 SMD 2333200 -17.6161 -5.66946 -18.0131 0 -0 20.5426 PRESSURE: 2333200 -12298.9 234.054 131.869 234.054 -11924.9 -381.851 138.385 -397.98 -13813.7 GPRESSURE: 2333200 -117.8 219.761 185.361 127.086 456.751 -77.0355 -12.8671 -371.546 -1754.23 PRESSAVG: 2333200 570.535 107.709 -55.8938 107.709 694.947 -100.269 -53.5374 -111.953 -1188.22 GPRESSAVG: 2333200 569.371 105.817 -66.6534 101.896 695.738 -112.385 -54.9291 -114.859 -1187.24 ENERGY: 2333200 6383.3226 12128.6403 5064.8007 251.2295 -113121.2661 1004.1470 1.8070 0.0000 35306.2317 -52981.0874 309.3312 -88287.3191 -52780.1337 309.8259 -12679.1703 -471.7600 456012.1548 25.7551 25.9561 SMD 2333300 -17.6018 -5.69324 -18.1761 0 -0 76.7987 PRESSURE: 2333300 -11934.8 58.3158 165.569 58.3158 -11423.9 -290.707 173.337 -306.803 -12890 GPRESSURE: 2333300 356.553 94.9534 39.7987 48.2862 837.76 -152.44 168.387 -196.14 -934.583 PRESSAVG: 2333300 626.28 240.669 106.772 240.669 422.112 -88.9197 114.076 -105.604 -1114.69 GPRESSAVG: 2333300 626.597 247.072 108.282 236.22 431.147 -82.4671 123.075 -98.8021 -1115.82 ENERGY: 2333300 6452.2330 12204.2584 5035.3473 274.2856 -113091.4759 1040.7942 1.8153 0.0000 35176.0787 -52906.6633 308.1909 -88082.7421 -52720.1023 309.0724 -12082.9137 86.5769 455862.0168 -22.0976 -19.3578 SMD 2333400 -18.1075 -5.18936 -18.2296 0 -0 95.0534 PRESSURE: 2333400 -11497.2 -18.1748 118.505 -18.1748 -11236.8 -225.309 144.246 -250.094 -12863 GPRESSURE: 2333400 859.155 -98.4899 53.3432 42.4929 914.18 -122.912 148.741 -74.3026 -761.613 PRESSAVG: 2333400 459.096 121.06 39.6002 121.06 529.833 -234.38 46.5159 -248.519 -1008.2 GPRESSAVG: 2333400 461.85 112.503 37.4462 134.095 518.615 -236.838 50.8873 -251.782 -1003.15 ENERGY: 2333400 6451.5309 12331.7839 5009.7951 250.8607 -113528.8535 1326.0447 1.1661 0.0000 35312.5219 -52845.1502 309.3864 -88157.6721 -52652.3535 309.5398 -11865.6708 337.2406 454281.6653 -6.4236 -7.5601 SMD 2333500 -17.6064 -5.49136 -17.9788 0 -0 7.56583 PRESSURE: 2333500 -11217.5 30.5479 -75.2884 30.5479 -12059.2 -97.6046 -63.7692 -115.259 -13493.1 GPRESSURE: 2333500 894.07 106.558 3.05233 72.1267 475.824 239.825 60.8446 -22.4029 -1260.83 PRESSAVG: 2333500 556.094 116.876 -30.972 116.876 607.801 -143.207 -10.5046 -166.409 -1193.74 GPRESSAVG: 2333500 549.54 127.985 -20.6281 104.184 606.587 -141.612 -33.6766 -163.398 -1190.13 ENERGY: 2333500 6445.9778 12237.1795 5026.2858 263.3573 -113309.2618 1207.8498 1.9741 0.0000 35268.7938 -52857.8437 309.0032 -88126.6375 -52675.6047 310.3386 -12256.5994 36.3548 454676.9498 -9.9492 -11.3336 SMD 2333600 -17.3165 -5.99975 -17.836 0 0 -42.391 PRESSURE: 2333600 -11729.9 -300.031 -120.408 -300.031 -11477 -334.172 -110.423 -355.374 -13584.2 GPRESSURE: 2333600 583.172 -262.407 -9.6546 -194.83 495.627 -160.98 -122.996 -64.9734 -1247.24 PRESSAVG: 2333600 545.243 68.9813 -8.11969 68.9813 656.281 -285.783 4.42599 -304.765 -1196.26 GPRESSAVG: 2333600 549.156 51.9303 -4.07736 80.2956 662.619 -294.219 19.0457 -291.354 -1192.4 ENERGY: 2333600 6471.6977 12233.5839 5049.3352 236.5845 -113378.6014 1349.8315 2.1206 0.0000 35201.2693 -52834.1786 308.4116 -88035.4479 -52652.3495 310.0756 -12263.6772 -56.1455 455524.9936 1.7536 6.4583 SMD 2333700 -17.7264 -5.87165 -18.0049 0 -0 15.9436 PRESSURE: 2333700 -11881.6 -136.608 -78.4759 -136.608 -11255.2 -24.4408 -72.1604 -33.7269 -12758.7 GPRESSURE: 2333700 609.21 -33.0312 151.658 106.815 803.814 31.2161 84.4461 135.732 -656.032 PRESSAVG: 2333700 585.138 17.2317 -14.5829 17.2317 714.092 -167.045 -8.43305 -182.714 -1269.1 GPRESSAVG: 2333700 590.009 30.1423 -21.0481 14.4347 711.089 -156.731 -11.6249 -202.065 -1271.95 ENERGY: 2333700 6383.0443 12311.5130 5040.3164 236.6798 -113581.3272 1491.0292 0.8352 0.0000 35290.7591 -52827.1501 309.1957 -88117.9092 -52636.5567 310.3827 -11965.1619 252.3309 454468.4136 10.0428 9.7157 SMD 2333800 -18.067 -5.77693 -17.3253 0 0 -220.503 PRESSURE: 2333800 -12156.3 151.711 223.337 151.711 -11849.3 84.7197 234.005 79.9356 -13833.3 GPRESSURE: 2333800 385.145 89.8618 276.659 0.0599221 273.512 216.412 176.264 156.29 -1413.3 PRESSAVG: 2333800 501.123 105.895 1.8035 105.895 659.37 -113.045 9.7046 -120.438 -1163.72 GPRESSAVG: 2333800 498.901 102.606 0.198495 103.442 650.886 -116.904 13.5922 -123.888 -1165.95 ENERGY: 2333800 6411.9746 12133.1029 5015.8584 266.0269 -113304.5518 1242.3598 1.5080 0.0000 35441.1594 -52792.5618 310.5134 -88233.7212 -52603.6048 310.5815 -12612.9806 -251.5486 454853.5724 -1.0756 -5.3867 SMD 2333900 -18.2909 -5.74165 -17.4963 0 0 -161.438 PRESSURE: 2333900 -11386.9 -210.797 311.385 -210.797 -11776.3 -41.585 322.904 -62.2312 -14008.9 GPRESSURE: 2333900 758.159 25.9881 272.984 -160.034 425.426 26.8265 206.119 -46.529 -1653.4 PRESSAVG: 2333900 675.307 83.8755 92.287 83.8755 659.321 -79.6017 105.069 -91.36 -1325.59 GPRESSAVG: 2333900 674.146 86.7881 95.1133 83.8938 664.588 -78.798 92.8309 -90.7552 -1324.71 ENERGY: 2333900 6492.9420 12215.5600 5008.8403 233.6639 -113260.6971 1120.8216 3.1585 0.0000 35436.4938 -52749.2169 310.4725 -88185.7108 -52565.2749 310.8101 -12390.6816 -156.6048 454457.3290 3.0126 4.6759 SMD 2334000 -18.354 -5.65991 -18.0772 0 -0 40.0085 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2334000 -11573.1 116.32 364.524 116.32 -11814.4 -555.266 391.727 -591.027 -13654.3 GPRESSURE: 2334000 714.387 66.3363 178.728 97.7848 345.952 -534.425 262.437 -414.233 -1522.28 PRESSAVG: 2334000 736.469 90.1468 130.679 90.1468 532.164 -70.0303 145.461 -95.5129 -1251.77 GPRESSAVG: 2334000 738.262 86.1679 130.986 90.6791 537.397 -69.0782 144.973 -88.0581 -1253.96 TIMING: 2334000 CPU: 24653.7, 0.0228041/step Wall: 24653.7, 0.0228041/step, 31.1973 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2334000 6504.9523 12186.3415 5007.1421 237.4971 -113356.8060 1062.7609 3.0125 0.0000 35618.5322 -52736.5673 312.0674 -88355.0995 -52553.9402 310.2055 -12347.2522 -153.9792 454002.0169 5.6196 7.2317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2334000 WRITING COORDINATES TO DCD FILE AT STEP 2334000 WRITING COORDINATES TO RESTART FILE AT STEP 2334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2334000 FINISHED WRITING RESTART VELOCITIES SMD 2334100 -17.724 -5.86394 -18.0133 0 -0 17.478 PRESSURE: 2334100 -12207.6 133.356 67.3169 133.356 -11928.9 -292.403 75.6265 -306.974 -13419.4 GPRESSURE: 2334100 352.403 168.107 159.05 76.9405 490.273 -312.43 73.6833 -298.725 -1258.9 PRESSAVG: 2334100 701.837 129.066 85.9454 129.066 547.408 -71.6796 94.9443 -93.9137 -1247.23 GPRESSAVG: 2334100 700.913 124.148 78.3045 126.552 550.052 -68.0697 105.814 -99.9575 -1250.55 ENERGY: 2334100 6470.4655 12359.9779 5025.8223 238.8486 -113213.2175 977.3349 1.4414 0.0000 35411.2671 -52728.0597 310.2515 -88139.3268 -52544.5040 311.7052 -12518.6367 -138.7411 454233.6977 0.6717 0.1379 SMD 2334200 -17.3798 -5.82892 -17.5084 0 0 -158.268 PRESSURE: 2334200 -11603.2 216.508 -86.6053 216.508 -11626 -339.188 -70.4034 -351.903 -12893.8 GPRESSURE: 2334200 674.913 261.62 -51.8615 250.117 642.71 -349.605 17.1826 -214.101 -795.318 PRESSAVG: 2334200 675.342 140.019 54.8729 140.019 462.06 -84.5315 65.2591 -98.7229 -1121.83 GPRESSAVG: 2334200 670.623 147.812 69.3495 139.599 460.502 -81.712 67.8454 -98.946 -1119.7 ENERGY: 2334200 6460.3952 12278.5929 5032.8211 248.0603 -113105.5804 947.4846 1.0440 0.0000 35296.3512 -52840.8311 309.2447 -88137.1823 -52652.4331 310.8157 -12041.0207 174.1014 454619.5683 5.1896 3.8073 SMD 2334300 -17.4832 -5.82805 -17.5146 0 0 -156.476 PRESSURE: 2334300 -10882 236.408 -43.2652 236.408 -11712.6 -400.453 -20.7357 -412.518 -13571.7 GPRESSURE: 2334300 1043.38 101.644 81.8502 121.53 498.62 -241.087 179.478 -202.013 -1278.66 PRESSAVG: 2334300 731.489 193.448 -17.5719 193.448 619.459 -151.861 3.59565 -164.398 -1314.8 GPRESSAVG: 2334300 728.292 198.788 -14.962 187.538 615.704 -160.401 -4.32987 -155.502 -1314.41 ENERGY: 2334300 6439.5873 12242.3145 5118.0531 250.9335 -113862.9985 1429.7113 1.8414 0.0000 35513.9727 -52866.5847 311.1513 -88380.5575 -52685.3217 310.4156 -12055.4459 87.7787 454272.6735 12.0480 9.8614 SMD 2334400 -17.2817 -5.63299 -17.6829 0 0 -98.3531 PRESSURE: 2334400 -11861.7 106.957 36.2833 106.957 -12160.7 -267.532 54.3835 -273.15 -13820.5 GPRESSURE: 2334400 303.84 -135.109 245.506 -23.4617 106.881 -239.605 173.772 -280.568 -1588.24 PRESSAVG: 2334400 754.451 177.29 6.91296 177.29 433.914 -100.348 28.1908 -106.868 -1206.63 GPRESSAVG: 2334400 763.495 168.219 -7.00496 182.483 440.801 -95.5325 31.4656 -107.664 -1214.03 ENERGY: 2334400 6532.7273 12273.8759 5006.4761 241.9543 -113324.7584 980.7261 1.1601 0.0000 35441.5409 -52846.2977 310.5167 -88287.8386 -52659.6852 310.2985 -12614.3024 -392.5069 456369.4460 -6.0891 -3.2432 SMD 2334500 -17.479 -5.59247 -18.0251 0 -0 20.192 PRESSURE: 2334500 -11570.7 211.309 -146.678 211.309 -11580.6 -428.555 -134.878 -426.958 -13302.3 GPRESSURE: 2334500 666.409 166.089 -41.1931 204.893 587.203 -251.504 -103.803 -170.681 -1125.12 PRESSAVG: 2334500 746.676 97.0059 58.7872 97.0059 484.074 -92.2549 74.1897 -90.9559 -1278.96 GPRESSAVG: 2334500 745.937 112.632 56.1002 88.8766 483.131 -103.743 77.481 -97.7921 -1269.01 ENERGY: 2334500 6523.2094 12223.2939 5031.3041 264.5963 -113383.0834 1202.9571 0.7669 0.0000 35292.9604 -52843.9954 309.2150 -88136.9558 -52654.1620 310.9302 -12151.2118 42.8302 455251.1589 -16.0710 -13.3135 SMD 2334600 -17.6133 -5.62629 -18.0443 0 -0 26.5101 PRESSURE: 2334600 -12091.2 195.597 -192.288 195.597 -11790.6 -263.975 -180.53 -268.4 -13833.8 GPRESSURE: 2334600 246.843 199.593 74.2242 263.058 516.251 -56.5248 -46.1281 -46.2938 -1675.71 PRESSAVG: 2334600 562.222 136.459 -28.2446 136.459 724.64 -113.798 -16.2178 -115.295 -1237.07 GPRESSAVG: 2334600 561.704 128.19 -27.7735 141.383 721.248 -109.372 -23.3239 -108.322 -1244.35 ENERGY: 2334600 6447.3673 12260.3102 5014.0685 256.0914 -113211.3004 1230.4025 1.0549 0.0000 35142.7306 -52859.2751 307.8987 -88002.0057 -52673.6456 309.4679 -12571.8450 -304.2055 455462.4653 16.5990 12.8685 SMD 2334700 -17.7147 -5.53407 -18.108 0 -0 48.2985 PRESSURE: 2334700 -11383 335.794 -187.739 335.794 -11761.4 -108.348 -181.824 -115.529 -13477.1 GPRESSURE: 2334700 767.846 119.92 0.363204 230.279 489.234 80.2028 -152.491 -50.9343 -1319.13 PRESSAVG: 2334700 701.71 49.1057 -17.0926 49.1057 610.931 -130.957 -8.91836 -138.116 -1242.97 GPRESSAVG: 2334700 708.577 55.7013 -19.9291 49.2072 612.553 -126.363 -3.34005 -153.075 -1249.38 ENERGY: 2334700 6445.6922 12306.5745 5080.7167 246.8272 -113369.8411 1124.2490 0.6931 0.0000 35277.8998 -52887.1887 309.0830 -88165.0885 -52696.1861 309.2634 -12207.1573 -20.6842 454666.1266 23.2228 23.9159 SMD 2334800 -17.9271 -5.62213 -18.248 0 -0 96.5685 PRESSURE: 2334800 -10925.3 377.582 -188.778 377.582 -11297.5 58.9519 -187.478 49.2467 -13350.1 GPRESSURE: 2334800 1193.12 -64.9857 -205.303 -20.7099 868.529 -80.408 -161.332 -4.89598 -1240.33 PRESSAVG: 2334800 582.591 78.8514 -70.9458 78.8514 669.432 -19.7418 -66.0469 -26.452 -1196.03 GPRESSAVG: 2334800 571.262 67.6358 -55.7754 78.9825 663.282 -20.4542 -67.2543 -28.1344 -1184.54 ENERGY: 2334800 6425.5154 12184.5494 5070.9223 229.1295 -113810.7752 1542.2336 1.2047 0.0000 35476.4134 -52880.8069 310.8223 -88357.2203 -52689.4427 310.6443 -11857.6277 273.7731 453946.1000 18.6646 16.6697 SMD 2334900 -18.1018 -5.62627 -18.3727 0 -0 139.561 PRESSURE: 2334900 -12221.4 431.939 86.564 431.939 -12113.7 -179.705 92.181 -192.423 -13816.8 GPRESSURE: 2334900 100.575 192.358 -34.2545 243.766 95.2015 -296.852 -24.9331 -147.06 -1860.5 PRESSAVG: 2334900 601.844 98.3172 7.54573 98.3172 680.663 -101.299 12.8116 -108.75 -1290.79 GPRESSAVG: 2334900 608.659 106.068 4.6795 95.6161 691.31 -97.9528 1.91611 -99.3987 -1302.93 ENERGY: 2334900 6393.1046 12213.0299 5032.5204 233.8679 -113184.6903 996.3047 1.4760 0.0000 35323.3586 -52991.0282 309.4813 -88314.3868 -52794.8693 309.9478 -12717.2839 -554.9076 455720.2721 -2.7606 -0.9871 SMD 2335000 -17.8442 -5.79538 -18.2588 0 -0 99.631 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2335000 -11288.5 199.022 389.42 199.022 -11610.6 -503.054 393.152 -512.271 -13121.1 GPRESSURE: 2335000 1008.91 134.749 474.473 153.335 751.565 -325.371 394.029 -321.347 -836.219 PRESSAVG: 2335000 656.036 87.5462 19.6135 87.5462 538.699 -126.16 25.2733 -137.842 -1264.91 GPRESSAVG: 2335000 654.583 95.7649 5.9979 98.3499 539.727 -127.021 34.0749 -126.686 -1263.17 TIMING: 2335000 CPU: 24676.5, 0.0228358/step Wall: 24676.5, 0.0228358/step, 31.2344 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2335000 6375.9991 12298.0441 5039.1095 251.2286 -113519.3332 1203.2477 1.8125 0.0000 35234.3286 -53115.5631 308.7013 -88349.8917 -52924.6809 308.8842 -12006.7459 308.0859 453570.2675 -23.3928 -22.9518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2335000 WRITING COORDINATES TO DCD FILE AT STEP 2335000 WRITING COORDINATES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART VELOCITIES SMD 2335100 -17.6621 -5.98597 -18.2049 0 -0 80.5566 PRESSURE: 2335100 -11793.4 121.241 222.24 121.241 -11790.4 73.1437 228.386 68.9687 -12981.2 GPRESSURE: 2335100 561.372 104.152 130.16 255.13 392.636 128.416 213.195 -54.3089 -972.347 PRESSAVG: 2335100 716.975 151.118 108.049 151.118 517.285 -85.6985 112.819 -93.5558 -1199.97 GPRESSAVG: 2335100 724.143 134.261 121.853 151.953 513.505 -88.0121 111.296 -102.167 -1195.65 ENERGY: 2335100 6427.1731 12189.1049 4972.2684 244.4566 -113136.2219 1010.7144 2.0059 0.0000 35176.9300 -53113.5686 308.1984 -88290.4987 -52923.8802 308.7080 -12188.3524 -6.1131 454436.0285 11.4311 13.9990 SMD 2335200 -17.289 -5.98881 -17.9084 0 0 -22.806 PRESSURE: 2335200 -11948.8 119.724 213.116 119.724 -11769.7 -285.888 215.763 -286.122 -13494.3 GPRESSURE: 2335200 587.948 275.506 108.343 219.821 552.556 -41.4341 60.0612 -251.728 -1322.6 PRESSAVG: 2335200 573.366 93.8835 116.199 93.8835 512.264 -144.719 119.546 -147.969 -1105.05 GPRESSAVG: 2335200 567.326 102.79 107.362 84.7928 511.627 -133.732 123.094 -162.521 -1110.7 ENERGY: 2335200 6413.0837 12250.9383 4981.5853 235.4406 -113274.3585 1140.9141 1.1745 0.0000 35224.4523 -53026.7697 308.6147 -88251.2220 -52848.1094 308.6904 -12404.2827 -60.6987 454448.5507 -6.4723 -10.5814 LDB: ============= START OF LOAD BALANCING ============== 24688.8 LDB: ============== END OF LOAD BALANCING =============== 24688.8 SMD 2335300 -17.2579 -6.18484 -17.6647 0 0 -107.795 PRESSURE: 2335300 -11556.2 -203.045 565.302 -203.045 -11421.1 -244.053 579.335 -237.872 -13193.1 GPRESSURE: 2335300 903.621 12.9042 356.695 40.2659 801.771 -35.5765 226.616 -74.6745 -835.297 PRESSAVG: 2335300 568.827 67.794 179.446 67.794 563.698 -109.058 187.638 -107.031 -1138.02 GPRESSAVG: 2335300 564.758 66.6839 186.409 72.6137 568.228 -118.933 178.595 -100.82 -1139.38 ENERGY: 2335300 6285.8486 12156.0759 5002.0701 239.8171 -113194.0336 1031.2907 1.0485 0.0000 35452.6077 -53025.2751 310.6137 -88477.8827 -52837.4863 309.6162 -12056.8246 290.0318 454429.7887 -1.8332 -2.1310 LDB: ============= START OF LOAD BALANCING ============== 24691 LDB: TIME 24691 LOAD: AVG 1.51024 MAX 1.55677 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22717 LDB: TIME 24691 LOAD: AVG 1.51024 MAX 1.55677 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22717 LDB: ============== END OF LOAD BALANCING =============== 24691 SMD 2335400 -17.3732 -6.19317 -17.8899 0 0 -29.9123 PRESSURE: 2335400 -12107.1 -154.655 -31.8775 -154.655 -11687 -153.425 -18.8548 -146.533 -12969.6 GPRESSURE: 2335400 439.172 -238.396 -54.2849 -58.2429 506.502 10.4613 12.4052 -153.817 -1120.46 PRESSAVG: 2335400 589.248 -9.31712 194.132 -9.31712 549.389 -55.1504 205.953 -48.371 -1153.57 GPRESSAVG: 2335400 587.216 -10.3819 190.528 -11.8825 550.268 -59.2216 220.841 -41.956 -1153.8 ENERGY: 2335400 6343.4748 12222.0250 5032.4617 259.9428 -113388.0773 1095.9893 1.4542 0.0000 35475.5161 -52957.2135 310.8144 -88432.7295 -52768.0391 309.3613 -12254.5366 -58.2605 453851.1901 -4.9758 -5.4391 SMD 2335500 -18.0909 -6.24584 -18.068 0 -0 31.6167 PRESSURE: 2335500 -11756 673.871 -31.7914 673.871 -11429.3 -182.703 -22.914 -182.824 -12499.6 GPRESSURE: 2335500 703.418 330.473 81.091 555.533 808.437 -208.065 162.118 -119.559 -882.112 PRESSAVG: 2335500 614.25 176.618 201.098 176.618 559.029 -56.8397 212.562 -54.1627 -1207.82 GPRESSAVG: 2335500 615.671 179.052 196.453 180.796 555.169 -48.0026 202.884 -62.0051 -1199.05 ENERGY: 2335500 6395.4814 12165.9402 4970.8380 263.4167 -113493.7757 1316.1035 2.0877 0.0000 35354.7114 -53025.1968 309.7560 -88379.9082 -52847.9633 309.6277 -11894.9643 209.9143 455038.2551 -11.5147 -9.4050 SMD 2335600 -18.5936 -5.84982 -18.0148 0 -0 12.7777 PRESSURE: 2335600 -11682.5 130.225 138.103 130.225 -11664 232.047 194.077 214.543 -13111.2 GPRESSURE: 2335600 290.097 95.5661 88.6375 211.974 416.021 150.74 40.3679 91.4685 -1333.08 PRESSAVG: 2335600 511.276 131.502 121.188 131.502 634.521 -7.86145 141.17 -14.7423 -1147.95 GPRESSAVG: 2335600 514.257 128.944 132.644 127.027 635.971 -9.00416 140.813 -9.02707 -1146.44 ENERGY: 2335600 6379.4611 12356.5824 5021.3881 257.5730 -113349.5752 1039.4323 2.2460 0.0000 35168.0559 -53124.8364 308.1206 -88292.8923 -52934.0263 309.8151 -12152.5458 -208.9869 454777.4725 -0.7186 1.2628 SMD 2335700 -17.784 -5.92012 -17.551 0 0 -148.679 PRESSURE: 2335700 -11958.7 260.619 346.532 260.619 -11849.1 -458.046 367.061 -454.556 -13195.9 GPRESSURE: 2335700 356.64 208.753 20.9038 100.582 404.722 -185.862 325.307 -253.93 -1150.76 PRESSAVG: 2335700 555.977 80.8394 276.79 80.8394 629.792 -19.1827 304.728 -21.4716 -1162.54 GPRESSAVG: 2335700 555.381 75.3845 253.104 87.2334 631.816 -25.3918 304.817 -19.2435 -1160.72 ENERGY: 2335700 6331.5613 12174.5615 5060.3310 261.8756 -113167.7880 1042.9782 2.0349 0.0000 35316.1398 -52978.3056 309.4181 -88294.4454 -52787.2542 308.9528 -12334.5696 -129.8001 454619.0953 7.7424 8.8255 SMD 2335800 -17.3485 -6.14464 -17.433 0 0 -190.033 PRESSURE: 2335800 -11959.6 294.869 -31.3066 294.869 -11816.8 -72.0007 -7.77247 -73.007 -12836.1 GPRESSURE: 2335800 440.149 -10.7465 -90.774 80.6831 664.321 46.3286 118.156 -170.054 -768.045 PRESSAVG: 2335800 401.925 129.159 154.908 129.159 665.501 -159.033 177.862 -157.412 -1071.54 GPRESSAVG: 2335800 405.091 138.25 165.41 120.782 658.953 -155.851 183.882 -160.713 -1076.28 ENERGY: 2335800 6364.0219 12270.7913 5066.8546 255.4681 -113473.2319 1179.3148 3.1474 0.0000 35327.9388 -53005.6951 309.5214 -88333.6339 -52817.7511 309.2122 -12204.1537 112.1417 454665.5932 -1.3700 -4.0776 SMD 2335900 -17.9538 -5.91115 -17.8042 0 0 -61.4127 PRESSURE: 2335900 -12146.8 36.0622 201.968 36.0622 -11155.3 -157.681 227.695 -146.607 -12881 GPRESSURE: 2335900 413.239 98.7298 31.8674 -122.83 1045.42 -193.188 240.498 -123.77 -906.313 PRESSAVG: 2335900 501.755 164.4 68.1464 164.4 620.306 -53.4376 90.8771 -46.7205 -1088.11 GPRESSAVG: 2335900 492.33 155.166 75.468 164.648 624.09 -61.2882 77.2801 -38.4724 -1090.29 ENERGY: 2335900 6409.7349 12264.3175 5060.8770 241.9749 -113419.0405 1238.1213 5.0458 0.0000 35305.4276 -52893.5415 309.3242 -88198.9691 -52703.7502 309.4543 -12061.0305 184.1147 455377.8829 11.3168 8.7095 SMD 2336000 -18.3925 -5.71092 -17.8378 0 0 -50.1103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2336000 -11691.4 115.382 101.968 115.382 -11611.9 -53.1519 130.94 -48.1313 -12595.4 GPRESSURE: 2336000 588.098 92.4016 169.851 184.771 428.797 43.7204 187.958 124.36 -833.997 PRESSAVG: 2336000 564.14 105.058 183.345 105.058 631.222 -39.6093 208.007 -27.1179 -1198.42 GPRESSAVG: 2336000 570.658 106.822 188.762 110.358 622.963 -30.4227 217.983 -44.3812 -1197.25 TIMING: 2336000 CPU: 24699.4, 0.0228965/step Wall: 24699.4, 0.0228964/step, 31.3109 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2336000 6383.1145 12346.5875 5000.2282 242.4949 -113275.8245 1122.0446 3.2474 0.0000 35359.5430 -52818.5644 309.7983 -88178.1073 -52629.2651 309.8618 -11966.2314 60.9661 455263.1724 -1.0177 -1.2081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2336000 WRITING COORDINATES TO DCD FILE AT STEP 2336000 WRITING COORDINATES TO RESTART FILE AT STEP 2336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2336000 FINISHED WRITING RESTART VELOCITIES SMD 2336100 -17.9861 -5.82811 -17.9473 0 0 -12.3933 PRESSURE: 2336100 -12226.4 -352.46 546.709 -352.46 -11836.5 -149.935 565.392 -153.308 -13185 GPRESSURE: 2336100 -41.2249 -192.69 425.26 -256.555 -55.3553 6.04482 336.21 -115.931 -1272.14 PRESSAVG: 2336100 512.521 9.88373 182.612 9.88373 589.577 -75.7701 206.231 -74.6145 -998.599 GPRESSAVG: 2336100 519.148 11.5248 174.518 14.9632 589.292 -86.798 212.325 -69.5244 -1003.78 ENERGY: 2336100 6419.5039 12238.9641 4999.7447 262.1468 -112835.9161 823.1252 2.9494 0.0000 35256.5932 -52832.8888 308.8963 -88089.4820 -52652.7068 310.0323 -12415.9800 -456.2388 455443.8141 34.4999 34.8858 SMD 2336200 -17.2073 -5.91765 -18.1436 0 -0 55.4544 PRESSURE: 2336200 -11532.5 118.867 465.392 118.867 -11002.9 -438.982 485.078 -436.219 -13062.2 GPRESSURE: 2336200 717.287 356.985 326.756 124.678 793.955 -227.949 281.329 -248.905 -960.434 PRESSAVG: 2336200 500.578 -34.1061 234.203 -34.1061 605.896 -106.374 254.014 -107.113 -1109.89 GPRESSAVG: 2336200 499.658 -23.2338 230.658 -36.1369 613.756 -90.5263 242.239 -103.989 -1097.28 ENERGY: 2336200 6353.2556 12210.2479 5011.4283 259.1591 -113439.9180 1296.7280 2.6420 0.0000 35350.6193 -52955.8378 309.7201 -88306.4571 -52771.5657 309.2254 -11865.8566 183.6027 453575.3300 -1.1392 5.3772 SMD 2336300 -16.6157 -6.28078 -17.6317 0 0 -122.73 PRESSURE: 2336300 -11524.3 -305.742 -34.3083 -305.742 -11403.4 27.8544 0.221372 27.6471 -13410 GPRESSURE: 2336300 973.753 -239.861 101.894 -174.551 668.416 213.454 31.5605 -106.11 -1188.28 PRESSAVG: 2336300 542.029 -19.1374 171.646 -19.1374 565.825 -121.319 200.238 -121.228 -1175.18 GPRESSAVG: 2336300 546.715 -35.8661 176.371 -21.6594 578.109 -129.845 206.189 -106.399 -1181.38 ENERGY: 2336300 6449.2323 12292.5032 5037.2159 241.2691 -113570.5407 1258.1414 4.5223 0.0000 35329.7411 -52957.9152 309.5372 -88287.6563 -52776.0887 310.0003 -12112.5357 151.2965 453249.6088 -22.4412 -18.8536 SMD 2336400 -16.4295 -6.40922 -17.5648 0 0 -146.332 PRESSURE: 2336400 -11919.8 -9.91728 -30.6936 -9.91728 -11978.5 -259.224 -1.33929 -255.443 -13207.3 GPRESSURE: 2336400 720.72 133.395 56.0041 96.843 561.146 47.508 57.6904 29.6225 -934.913 PRESSAVG: 2336400 628.209 -15.083 62.2701 -15.083 584.231 -101.533 95.1488 -98.5972 -1155.76 GPRESSAVG: 2336400 623.493 -14.0977 69.994 -10.9707 585.966 -89.5166 95.9502 -117.367 -1156.82 ENERGY: 2336400 6347.6891 12387.5749 5058.5173 279.0489 -113515.0610 1204.3624 2.9452 0.0000 35261.5393 -52973.3840 308.9397 -88234.9233 -52791.8831 310.4638 -12368.5128 115.6510 453767.9141 18.8929 17.5464 SMD 2336500 -16.2505 -6.28306 -18.0946 0 -0 37.3967 PRESSURE: 2336500 -11646.9 -133.129 13.5092 -133.129 -11995.6 -319.654 28.0442 -308.353 -13348.2 GPRESSURE: 2336500 968.794 -148.665 55.5529 -77.3636 926.401 -3.36347 12.0382 14.075 -1035.37 PRESSAVG: 2336500 605.374 -122.366 210.977 -122.366 469.125 -30.3636 231.165 -25.5231 -1126.86 GPRESSAVG: 2336500 610.154 -111.706 209.62 -122.69 459.807 -31.251 222.219 -21.4871 -1129.16 ENERGY: 2336500 6341.8990 12322.5024 5015.7923 239.0523 -113314.1300 1245.0399 1.1783 0.0000 35137.5249 -53011.1409 307.8531 -88148.6658 -52822.3902 309.8283 -12330.2393 286.6089 455070.3221 -17.4522 -19.7341 SMD 2336600 -16.6571 -6.1778 -18.4911 0 -0 174.76 PRESSURE: 2336600 -11642 -41.7268 200.636 -41.7268 -11774.8 -27.2247 210.327 -20.8179 -13569.2 GPRESSURE: 2336600 754.252 -5.90822 88.0717 3.50145 1026.97 -11.7051 133.43 105.147 -1328.58 PRESSAVG: 2336600 679.074 33.4285 35.3266 33.4285 614.649 -1.95869 47.6933 5.14964 -1206.74 GPRESSAVG: 2336600 665.964 25.0109 26.2163 40.8096 607.422 -15.7056 57.4821 5.22769 -1196.6 ENERGY: 2336600 6344.5324 12254.0942 5064.0070 257.4347 -113395.1286 1283.8413 1.0081 0.0000 35186.5153 -53003.6956 308.2824 -88190.2109 -52816.6308 309.1428 -12328.7098 150.8800 454162.4643 28.9951 25.5950 SMD 2336700 -17.1102 -5.9488 -18.4469 0 -0 159.087 PRESSURE: 2336700 -12057.2 -225.165 -69.62 -225.165 -11559.3 76.1682 -66.0606 80.5614 -13348.3 GPRESSURE: 2336700 212.913 -96.6966 9.58545 -205.57 598.499 154.972 52.8744 160.246 -1362.64 PRESSAVG: 2336700 652.606 -87.007 120.019 -87.007 634.109 48.5626 129.801 53.6034 -1287.52 GPRESSAVG: 2336700 649.469 -79.3822 121.581 -93.8718 632.2 47.7179 122.905 54.4093 -1294.51 ENERGY: 2336700 6392.5968 12229.5044 5038.7909 265.1735 -113292.6697 1159.4999 0.5977 0.0000 35201.8600 -53004.6463 308.4168 -88206.5063 -52816.3790 309.6475 -12321.6169 -183.7438 454791.7707 -0.2689 -4.2820 SMD 2336800 -17.4868 -5.56696 -18.0038 0 -0 4.79314 PRESSURE: 2336800 -11674.7 -482.382 444.95 -482.382 -11389.8 -174.783 459.279 -176.496 -12877.9 GPRESSURE: 2336800 567.332 -325.633 374.114 -365.056 758.691 -148.673 325.837 3.37476 -1076.3 PRESSAVG: 2336800 613.313 -107.69 116.608 -107.69 563.897 23.5959 124.755 23.2421 -1242.89 GPRESSAVG: 2336800 614.646 -113.644 108.935 -110.217 570.957 27.2794 131.805 23.7296 -1240.87 ENERGY: 2336800 6443.7353 12195.9538 5045.1166 255.1578 -113178.7792 1089.0702 0.8154 0.0000 35186.9873 -52961.9427 308.2865 -88148.9300 -52778.7448 308.4157 -11980.8183 83.2406 455330.9372 -21.8921 -18.4219 SMD 2336900 -17.8141 -5.43336 -17.5209 0 0 -163.322 PRESSURE: 2336900 -11979.8 -303.058 381.59 -303.058 -11968 -83.0604 405.848 -89.9188 -12738.9 GPRESSURE: 2336900 286.087 68.1457 14.0606 46.0683 193.652 -7.8824 153.473 69.6747 -818.354 PRESSAVG: 2336900 614.967 -27.1082 152.133 -27.1082 487.714 -38.0793 170.26 -42.4851 -1073.37 GPRESSAVG: 2336900 621.516 -12.4894 150.081 -37.9657 484.403 -39.9925 157.627 -33.9022 -1075.94 ENERGY: 2336900 6431.7617 12133.9462 5039.2663 248.8067 -113695.4937 1368.0317 2.0333 0.0000 35510.3663 -52961.2814 311.1197 -88471.6477 -52770.7569 308.7720 -12228.8915 -112.8715 454504.1803 9.7714 9.9946 SMD 2337000 -18.109 -5.97281 -17.3604 0 0 -219.411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2337000 -11716.3 -209.797 94.3659 -209.797 -11865 86.4747 122.789 80.2479 -12910.8 GPRESSURE: 2337000 540.402 -208.544 -184.613 26.9187 159.977 232.01 -42.5513 89.5653 -1099.7 PRESSAVG: 2337000 571.722 -160.437 241.533 -160.437 460.718 -1.80371 267.984 -7.12331 -1036.85 GPRESSAVG: 2337000 569.485 -168.194 246.448 -147.966 456.193 -3.11028 273.064 -20.6854 -1028.13 TIMING: 2337000 CPU: 24722.3, 0.0228546/step Wall: 24722.3, 0.0228546/step, 31.2473 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2337000 6346.6684 12234.0299 5041.1534 264.6362 -113186.5163 949.8747 2.4276 0.0000 35333.1874 -53014.5386 309.5674 -88347.7260 -52833.4761 309.8500 -12164.0582 -133.1066 454460.4691 -1.4699 -0.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2337000 WRITING COORDINATES TO DCD FILE AT STEP 2337000 WRITING COORDINATES TO RESTART FILE AT STEP 2337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2337000 FINISHED WRITING RESTART VELOCITIES SMD 2337100 -18.3314 -6.23071 -17.6485 0 0 -119.692 PRESSURE: 2337100 -12033.4 -281.05 -54.7158 -281.05 -11688.1 33.4605 -30.9409 39.7298 -13341.6 GPRESSURE: 2337100 482.505 -82.7075 -192.924 -9.01294 559.494 73.8463 -179.112 118.443 -1202.15 PRESSAVG: 2337100 602.538 -105.822 125.379 -105.822 452.436 83.9117 152.416 83.5327 -1115.06 GPRESSAVG: 2337100 598.571 -107.024 131.602 -107.281 460.119 85.989 156.166 89.9734 -1115.87 ENERGY: 2337100 6372.1216 12190.8197 5031.3773 252.6457 -113502.2414 1370.8649 2.2023 0.0000 35190.8138 -53091.3962 308.3200 -88282.2100 -52908.0031 309.5377 -12354.3358 -53.3849 454912.2404 -20.0277 -19.0604 SMD 2337200 -18.3156 -6.68043 -18.1551 0 -0 55.9612 PRESSURE: 2337200 -11732.4 -522.272 -42.2175 -522.272 -11469 163.494 -27.1501 170.709 -13353.6 GPRESSURE: 2337200 761.513 -91.1329 26.4609 -214.606 826.9 306.911 -56.801 163.899 -1175.79 PRESSAVG: 2337200 635.015 -110.957 193.672 -110.957 476.192 11.3475 214.242 20.1961 -1147.26 GPRESSAVG: 2337200 642.251 -114.524 189.487 -103.612 475.629 11.7541 209.831 20.4363 -1151.83 ENERGY: 2337200 6440.1073 12336.5340 5079.5698 256.6488 -113663.0640 1466.3614 2.0017 0.0000 35028.1596 -53053.6813 306.8949 -88081.8409 -52877.8062 309.4884 -12184.9880 137.5407 455190.2054 -12.0182 -11.3179 SMD 2337300 -18.1112 -6.34333 -18.6392 0 -0 223.783 PRESSURE: 2337300 -12201.1 -202.483 397.323 -202.483 -11313.3 102.451 404.809 99.523 -13760 GPRESSURE: 2337300 142.278 -126.347 74.168 -224.164 659.621 146.832 240.401 43.6657 -1930.46 PRESSAVG: 2337300 659.145 -49.411 44.9945 -49.411 591.756 -17.0788 55.3369 -17.2808 -1141.44 GPRESSAVG: 2337300 655.565 -49.8966 52.9869 -57.1281 595.491 -21.479 58.7066 -14.0205 -1142.94 ENERGY: 2337300 6407.5287 12223.7238 4996.7682 264.5946 -113446.9412 1271.8468 1.8695 0.0000 35250.6629 -53029.9467 308.8444 -88280.6096 -52839.6572 309.4319 -12424.7853 -376.1876 455928.8174 36.4861 36.0399 SMD 2337400 -17.8001 -5.66075 -18.5677 0 -0 198.615 PRESSURE: 2337400 -11503.4 42.5576 520.625 42.5576 -11212.5 168.434 522.631 165.829 -12626.3 GPRESSURE: 2337400 809.333 -2.15537 310.36 226.063 867.039 226.678 367.416 136.345 -513.724 PRESSAVG: 2337400 619.115 -90.2076 142.968 -90.2076 637.52 -26.279 148.214 -29.0645 -1199.05 GPRESSAVG: 2337400 620.235 -98.3667 133.429 -88.7936 634.543 -23.595 149.83 -29.8952 -1196.14 ENERGY: 2337400 6303.8723 12304.0488 5022.7510 252.0616 -113611.6924 1404.3201 1.6863 0.0000 35270.0469 -53052.9053 309.0142 -88322.9522 -52870.0303 309.6739 -11780.7367 387.5495 454848.2929 19.1957 19.5473 SMD 2337500 -17.6676 -4.84399 -18.121 0 -0 43.0727 PRESSURE: 2337500 -11150.8 -142.644 452.617 -142.644 -12012.6 251.751 470.959 251.382 -13566 GPRESSURE: 2337500 1099.78 -66.9842 251.698 69.9887 365.32 385.567 201.494 283.271 -1267.64 PRESSAVG: 2337500 678.106 -37.2389 93.2394 -37.2389 585.717 -10.9324 106.074 -12.28 -1232.2 GPRESSAVG: 2337500 676.38 -36.4082 107.765 -38.9512 583.662 -20.1986 105.496 -2.61687 -1227.97 ENERGY: 2337500 6362.0829 12163.3305 4992.5771 248.5955 -113244.7638 1028.6523 1.1227 0.0000 35276.3607 -53172.0421 309.0695 -88448.4028 -52982.4095 308.7189 -12243.1303 65.8216 455070.0460 10.5422 10.6917 SMD 2337600 -17.6557 -5.03805 -17.7663 0 0 -80.478 PRESSURE: 2337600 -11284.6 -146.133 436.324 -146.133 -11307.9 175.39 450.951 181.222 -13271 GPRESSURE: 2337600 920.35 -164.321 282.109 -190.226 829.775 225.332 165.44 66.4248 -1119.62 PRESSAVG: 2337600 701.324 -156.666 186.168 -156.666 517.521 -0.439854 199.36 3.86813 -1234 GPRESSAVG: 2337600 694.904 -152.447 176.916 -150.992 517.977 8.81495 201.413 -16.9973 -1233.12 ENERGY: 2337600 6337.4233 12146.1922 5076.8336 236.8812 -113647.4451 1340.4797 0.8943 0.0000 35393.2569 -53115.4839 310.0937 -88508.7408 -52931.3801 308.3867 -11954.4853 210.1668 454142.1823 -5.0533 -6.7475 SMD 2337700 -18.1706 -5.84193 -17.5346 0 0 -161.339 PRESSURE: 2337700 -11183.9 74.9299 385.462 74.9299 -11716.1 221.204 409.465 227.034 -13597.5 GPRESSURE: 2337700 906.381 -198.808 98.495 13.1811 606.939 57.8333 425.922 124.878 -1346.39 PRESSAVG: 2337700 690.002 -21.0819 170.805 -21.0819 509.738 -97.8916 189.905 -91.6769 -1212.83 GPRESSAVG: 2337700 699.976 -22.2957 167.021 -18.7191 513.1 -88.5948 184.438 -91.0275 -1227.3 ENERGY: 2337700 6363.7288 12378.4139 5110.7840 253.1607 -113330.3239 984.2584 1.6831 0.0000 35092.3230 -53145.9720 307.4571 -88238.2950 -52959.9072 309.8045 -12165.8623 55.6419 455406.8010 -4.3645 -4.7417 SMD 2337800 -18.3147 -6.75631 -17.1864 0 0 -282.65 PRESSURE: 2337800 -11930.1 -183.493 491.985 -183.493 -12026.1 440.761 509.931 444.319 -13961.4 GPRESSURE: 2337800 406.442 -71.7771 359.46 -52.0082 502.326 154.623 401.202 256.841 -1644.2 PRESSAVG: 2337800 709.477 -88.9513 176.039 -88.9513 520.802 -73.1956 195.884 -70.1404 -1220.06 GPRESSAVG: 2337800 712.663 -92.4092 181.598 -93.8178 518.272 -79.8835 188.158 -61.3559 -1211.67 ENERGY: 2337800 6426.9031 12100.5945 5042.3357 258.8604 -113608.8309 1310.1851 0.6522 0.0000 35287.5378 -53181.7620 309.1675 -88469.2999 -52995.9289 309.0819 -12639.1820 -245.1453 453637.1390 3.4079 6.4218 SMD 2337900 -18.5254 -6.7461 -17.652 0 0 -121.255 PRESSURE: 2337900 -11240.2 -356.309 -0.00919266 -356.309 -11837.4 -80.9738 12.0341 -76.1842 -13503.7 GPRESSURE: 2337900 828.385 -266.502 -157.784 -251.146 768.354 -121.642 -9.83579 -22.3707 -1063.94 PRESSAVG: 2337900 705.96 -104.29 259.76 -104.29 562.215 -51.647 278.042 -45.8859 -1289.74 GPRESSAVG: 2337900 698.393 -100.524 270.479 -96.5297 565.016 -51.2148 286.318 -42.2777 -1286.74 ENERGY: 2337900 6339.2473 12300.3034 5099.7606 249.4748 -113415.0530 1228.7596 0.8768 0.0000 35114.7082 -53081.9223 307.6532 -88196.6304 -52905.1997 309.3947 -12193.7732 177.5990 453368.2001 -7.1883 -7.7775 SMD 2338000 -18.595 -6.61745 -17.9312 0 0 -24.5911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2338000 -11659.7 -88.4462 80.1582 -88.4462 -11714.4 -112.872 108.636 -116.151 -13723 GPRESSURE: 2338000 697.709 -223.736 -33.5028 33.8158 792.43 -92.5053 -21.5871 91.339 -1202.72 PRESSAVG: 2338000 624.135 -25.5516 169.134 -25.5516 591.733 -164.552 190.122 -162.149 -1226.3 GPRESSAVG: 2338000 625.641 -23.6906 156.12 -26.8702 592.628 -155.453 190.995 -168.845 -1226.19 TIMING: 2338000 CPU: 24745.2, 0.0229488/step Wall: 24745.2, 0.0229488/step, 31.3697 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2338000 6365.2944 12140.7972 5012.0637 243.9144 -113179.9543 1045.0609 2.0163 0.0000 35352.8319 -53017.9756 309.7395 -88370.8075 -52834.6772 309.1518 -12365.6708 95.8051 455511.3028 -3.4757 -2.6407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2338000 WRITING COORDINATES TO DCD FILE AT STEP 2338000 WRITING COORDINATES TO RESTART FILE AT STEP 2338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2338000 FINISHED WRITING RESTART VELOCITIES SMD 2338100 -18.0614 -6.32911 -17.9941 0 0 -3.08808 PRESSURE: 2338100 -11975.4 -384.129 301.388 -384.129 -12074.3 -308.125 313.616 -297.402 -14314.2 GPRESSURE: 2338100 392.384 -164.863 297.894 -222.772 376.822 -374.918 538.667 -289.144 -1680.57 PRESSAVG: 2338100 551.891 -125.453 77.1899 -125.453 620.483 104.507 90.1611 110.354 -1283.74 GPRESSAVG: 2338100 549.457 -125.11 83.0041 -135.291 607.342 89.7775 83.0661 117.279 -1290.03 ENERGY: 2338100 6367.9517 12220.9925 4983.8772 263.6513 -113393.4189 1265.1452 1.8604 0.0000 35287.6490 -53002.2913 309.1684 -88289.9404 -52822.3084 309.5051 -12787.9372 -303.7881 454854.3642 -37.1234 -44.4109 SMD 2338200 -17.6608 -6.25394 -18.1845 0 -0 62.6927 PRESSURE: 2338200 -11615.3 9.50422 53.7956 9.50422 -11400.5 -254.989 63.3093 -249.27 -13854.8 GPRESSURE: 2338200 577.474 79.8273 31.5681 7.29286 697.076 -182.818 138.78 -216.159 -1590.79 PRESSAVG: 2338200 642.289 -126.914 94.4391 -126.914 643.36 -19.2016 104.684 -12.9621 -1209.85 GPRESSAVG: 2338200 636.267 -127.604 85.7085 -125.086 649.78 -10.2495 115.557 -19.1685 -1203.38 ENERGY: 2338200 6316.6333 12257.9119 5023.0010 237.9890 -113020.2601 979.5975 0.9250 0.0000 35211.2759 -52992.9266 308.4993 -88204.2025 -52807.2845 309.6125 -12290.2008 -105.4144 455140.8133 25.2659 27.5572 SMD 2338300 -17.6141 -6.29349 -18.3002 0 -0 102.535 PRESSURE: 2338300 -11712.2 -63.8907 117.4 -63.8907 -11973 -289.633 121.646 -286.464 -13993.7 GPRESSURE: 2338300 246.52 -183.539 176.751 46.1818 106.064 -200.687 82.7092 -328.87 -1953.99 PRESSAVG: 2338300 677.098 -85.5077 87.1528 -85.5077 648.055 -92.4617 93.6273 -89.0286 -1356.63 GPRESSAVG: 2338300 680.15 -81.677 87.6209 -90.0207 646.314 -101.639 89.4253 -80.2685 -1364.89 ENERGY: 2338300 6375.7251 12304.6444 5057.2914 248.9852 -113032.0965 922.2896 0.8094 0.0000 35063.9068 -53058.4444 307.2081 -88122.3513 -52882.7688 308.5379 -12559.6499 -533.8015 455561.9160 -10.4934 -12.8087 SMD 2338400 -17.6183 -6.27108 -18.1032 0 -0 33.7637 PRESSURE: 2338400 -11480.9 -123.271 189.211 -123.271 -11413.3 93.0382 191.604 92.5957 -13119.3 GPRESSURE: 2338400 808.01 -52.1312 65.7501 12.7083 802.248 1.87756 188.236 88.9615 -930.747 PRESSAVG: 2338400 824.715 -60.6847 -18.8548 -60.6847 649.928 -66.9195 -16.1764 -67.2081 -1316.23 GPRESSAVG: 2338400 833.817 -57.7814 -11.0283 -50.6006 657.149 -60.786 -7.39643 -81.2218 -1319.1 ENERGY: 2338400 6389.1145 12243.3583 5083.0078 245.6250 -113504.7067 1256.4678 0.6777 0.0000 35274.4921 -53011.9633 309.0532 -88286.4555 -52827.8513 309.0111 -12004.5093 226.5034 454293.6561 52.8050 57.2882 SMD 2338500 -17.2925 -6.23981 -17.9081 0 0 -34.374 PRESSURE: 2338500 -11691.6 -155.322 99.0918 -155.322 -11095.3 -618.435 104.792 -628.817 -13417.7 GPRESSURE: 2338500 509.151 -126.36 -98.2676 22.6092 812.488 -226.043 99.7934 -191.814 -1115.62 PRESSAVG: 2338500 782.394 11.88 32.0551 11.88 586.639 -122.066 34.8565 -124.736 -1271.44 GPRESSAVG: 2338500 779.26 4.57754 30.5459 5.97641 590.308 -118.278 22.664 -115.581 -1263.55 ENERGY: 2338500 6347.0894 12484.3501 5019.8701 243.9036 -113310.2937 1086.4316 0.7528 0.0000 35072.9986 -53054.8974 307.2878 -88127.8960 -52874.0224 309.4789 -12068.2098 68.6742 455408.2172 32.5320 35.3399 SMD 2338600 -17.0565 -6.69173 -17.9012 0 0 -37.0961 PRESSURE: 2338600 -11862.9 -138.486 651.127 -138.486 -11404.9 -59.7825 660.906 -65.5965 -13530.6 GPRESSURE: 2338600 473.952 -7.89724 399.673 2.59904 729.273 82.5732 330.623 41.8549 -1113.24 PRESSAVG: 2338600 620.682 -24.4748 70.6835 -24.4748 600.703 -45.2708 80.8802 -53.9149 -1316.55 GPRESSAVG: 2338600 621.06 -20.0595 74.1063 -29.7096 597.365 -49.6563 81.8366 -47.4307 -1313.12 ENERGY: 2338600 6275.0145 12283.4674 5035.6850 236.0720 -113587.8228 1203.0132 1.1006 0.0000 35537.3626 -53016.1075 311.3563 -88553.4701 -52828.4742 309.9388 -12266.1492 29.9947 455921.9692 -31.7225 -31.5659 SMD 2338700 -17.2564 -6.50427 -18.041 0 -0 11.1073 PRESSURE: 2338700 -11416.8 -201.269 201.028 -201.269 -11485.2 -48.3349 215.39 -55.6671 -13584.8 GPRESSURE: 2338700 1073.26 -126.719 -93.1464 -43.2389 1038.58 -169.871 17.2016 55.1838 -1033.95 PRESSAVG: 2338700 658.407 -88.055 106.204 -88.055 645.407 16.9199 118.929 7.16871 -1332.93 GPRESSAVG: 2338700 651.933 -93.1001 98.5541 -75.4919 646.159 18.628 120.635 -0.381101 -1333.68 ENERGY: 2338700 6431.9544 12215.9898 5073.2917 255.5296 -113741.3126 1587.2120 1.1511 0.0000 35194.3383 -52981.8457 308.3509 -88176.1840 -52799.7066 310.0584 -12162.2642 359.2941 456077.0582 -9.7044 -11.8613 SMD 2338800 -17.4439 -6.54933 -17.8896 0 0 -41.8137 PRESSURE: 2338800 -12077.6 -283.546 467.413 -283.546 -11790.9 -216.745 477.759 -226.252 -13627.5 GPRESSURE: 2338800 264.337 -79.9656 373.238 -144.979 368.719 1.78066 438.192 -146.771 -1615.83 PRESSAVG: 2338800 682.084 -73.7315 18.5863 -73.7315 571.667 -75.544 31.7954 -82.1547 -1275.9 GPRESSAVG: 2338800 686.07 -63.6725 23.8517 -86.5318 563.205 -71.087 33.18 -75.9025 -1288.98 ENERGY: 2338800 6466.9531 12392.0377 5039.5752 257.3635 -113135.8000 932.6582 0.6491 0.0000 35014.5193 -53032.0439 306.7754 -88046.5632 -52857.0855 309.1607 -12498.6686 -327.5905 456955.7512 -7.3822 -13.2339 SMD 2338900 -17.7929 -6.42944 -17.6857 0 0 -113.014 PRESSURE: 2338900 -10825.8 -358.891 329.474 -358.891 -11482.4 -231.019 338.956 -235.002 -13284.6 GPRESSURE: 2338900 1141.21 -219.262 145.191 -122.185 912.728 14.0414 113.282 -210.898 -1066.59 PRESSAVG: 2338900 544.854 -127.985 90.1385 -127.985 754.54 -42.1459 100.28 -46.6944 -1327.17 GPRESSAVG: 2338900 545.113 -131.657 88.6005 -120.739 751.643 -48.5911 103.395 -53.2251 -1332.17 ENERGY: 2338900 6334.5591 12270.3275 4993.3968 239.0422 -113504.7482 1189.8426 0.6218 0.0000 35421.5782 -53055.3799 310.3418 -88476.9581 -52872.5676 309.2528 -11864.2553 329.1169 456308.9988 -9.2601 -11.8060 SMD 2339000 -18.2229 -6.14454 -17.6226 0 0 -135.282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2339000 -11635.5 -490.777 371.92 -490.777 -11507.6 284.005 386.652 273.674 -13916.4 GPRESSURE: 2339000 658.602 -315.509 220.475 -294.115 579.553 161.022 437.793 419.332 -1637.91 PRESSAVG: 2339000 714.882 -95.8758 208.043 -95.8758 548.809 -75.2542 221.482 -82.4759 -1293.25 GPRESSAVG: 2339000 707.645 -104.05 210.647 -85.3974 561.016 -71.0313 217.183 -88.2952 -1284.03 TIMING: 2339000 CPU: 24768.1, 0.0228452/step Wall: 24768.1, 0.0228452/step, 31.2218 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2339000 6397.0266 12253.7693 5025.8297 256.2995 -113526.5711 1180.0983 0.8759 0.0000 35407.5777 -53005.0941 310.2192 -88412.6718 -52816.2997 309.5823 -12353.1569 -133.2532 455552.2528 -9.8535 -5.1218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2339000 WRITING COORDINATES TO DCD FILE AT STEP 2339000 WRITING COORDINATES TO RESTART FILE AT STEP 2339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2339000 FINISHED WRITING RESTART VELOCITIES SMD 2339100 -17.8101 -6.37688 -17.4947 0 0 -180.048 PRESSURE: 2339100 -11487 -243.929 346.778 -243.929 -10932.6 -96.7823 355.713 -105.317 -13739.8 GPRESSURE: 2339100 540.921 -321.253 118.077 -16.7567 535.207 -2.00792 154.203 -6.16068 -1813.56 PRESSAVG: 2339100 646.707 -106.408 92.8871 -106.408 717.259 -29.9553 103.676 -38.2379 -1295.46 GPRESSAVG: 2339100 651.764 -104.046 84.2175 -124.068 702.816 -36.3054 108.278 -37.0852 -1288.16 ENERGY: 2339100 6326.8452 12271.6571 5062.3763 258.3439 -113420.8484 1342.2637 0.4588 0.0000 35144.6753 -53014.2281 307.9158 -88158.9034 -52832.0141 310.5467 -12053.1114 -245.8106 456083.4397 22.8346 22.1388 SMD 2339200 -17.1833 -6.58068 -17.4674 0 0 -189.887 PRESSURE: 2339200 -10893.7 -56.9104 285.792 -56.9104 -11378.8 149.907 291.145 150.763 -13418.7 GPRESSURE: 2339200 945.266 -293.451 160.116 -212.18 906.502 164.277 54.8239 84.3241 -1336.41 PRESSAVG: 2339200 679.826 -124.183 121.039 -124.183 571.464 -107.975 128.702 -115.323 -1265.27 GPRESSAVG: 2339200 677.971 -128.314 120.52 -115.266 574.956 -104.279 123.156 -110.099 -1262.04 ENERGY: 2339200 6381.8007 12208.1214 5020.4448 246.5287 -113563.1685 1325.2326 0.3559 0.0000 35349.6873 -53030.9971 309.7120 -88380.6844 -52842.1541 309.6365 -11897.0236 171.7856 455465.3088 -4.6591 -3.0383 LDB: ============= START OF LOAD BALANCING ============== 24780.3 LDB: ============== END OF LOAD BALANCING =============== 24780.3 SMD 2339300 -16.9485 -6.36034 -17.6264 0 0 -134.982 PRESSURE: 2339300 -11015.6 -344.937 542.672 -344.937 -12046.3 -436.243 548.525 -436.615 -13999.1 GPRESSURE: 2339300 899.152 -365.592 325.022 -239.395 332.414 -323.384 493.992 -329.598 -1522.68 PRESSAVG: 2339300 671.364 -150.314 212.212 -150.314 532.272 -34.7697 218.923 -32.1568 -1293.72 GPRESSAVG: 2339300 677.301 -143.985 222.493 -147.709 548.27 -27.7144 222.503 -34.868 -1301.89 ENERGY: 2339300 6340.4978 12357.0248 5008.2126 261.9178 -113336.2347 1194.2930 0.5972 0.0000 35178.4591 -52995.2324 308.2118 -88173.6915 -52811.5761 309.8153 -12353.6565 -97.0383 456916.0246 -30.0287 -25.4406 LDB: ============= START OF LOAD BALANCING ============== 24782.6 LDB: TIME 24782.6 LOAD: AVG 1.50356 MAX 1.53675 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22213 LDB: TIME 24782.6 LOAD: AVG 1.50356 MAX 1.53675 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22213 LDB: ============== END OF LOAD BALANCING =============== 24782.6 SMD 2339400 -16.9464 -6.39726 -17.9436 0 0 -25.1366 PRESSURE: 2339400 -11575.2 -5.51993 454.359 -5.51993 -12053.5 -616.807 452.472 -615.26 -14179.3 GPRESSURE: 2339400 638.127 -115.117 381.748 28.8242 86.9372 -503.289 232.133 -339.77 -1842.03 PRESSAVG: 2339400 750.193 -53.754 189.649 -53.754 559.033 -140.289 190.601 -138.146 -1282.7 GPRESSAVG: 2339400 751.573 -42.0611 188.123 -60.935 552.464 -154.618 192.935 -132.25 -1279.83 ENERGY: 2339400 6472.1647 12118.3535 4994.2933 249.1970 -113562.3142 1322.7413 1.1506 0.0000 35349.8695 -53054.5443 309.7136 -88404.4138 -52870.5062 309.5462 -12602.6399 -372.3215 456427.3591 8.8421 8.0691 SMD 2339500 -17.0338 -6.26781 -17.9654 0 0 -17.9345 PRESSURE: 2339500 -12408.2 -353.986 330.674 -353.986 -12162.6 -144.103 330.301 -154.06 -14000.2 GPRESSURE: 2339500 280.115 -306.103 70.7249 -247.726 9.49518 -7.57196 324.956 -45.3709 -1837.05 PRESSAVG: 2339500 698.566 -142.559 136.159 -142.559 660.343 -81.8463 135.921 -86.9696 -1271.43 GPRESSAVG: 2339500 703.056 -150.328 137.249 -141.609 653.668 -81.0357 133.767 -91.8617 -1275.7 ENERGY: 2339500 6449.1569 12268.8403 5036.0302 270.1282 -113415.0463 1052.4989 0.6997 0.0000 35267.5026 -53070.1895 308.9919 -88337.6922 -52887.1419 310.0149 -12857.0017 -515.8127 457330.9885 29.1603 27.0094 SMD 2339600 -17.1686 -6.23215 -17.5008 0 0 -179.677 PRESSURE: 2339600 -11584.3 -263.651 251.824 -263.651 -11548.1 120.013 253.943 118.099 -13418.4 GPRESSURE: 2339600 1050.36 -176.306 26.9698 -213.778 967.378 119.783 108.518 10.6183 -1132.64 PRESSAVG: 2339600 762.936 -196.862 224.737 -196.862 647.087 -92.0542 227.81 -96.878 -1408.34 GPRESSAVG: 2339600 763.197 -200.197 225.737 -191.457 646.329 -77.4748 224.314 -95.4905 -1405.24 ENERGY: 2339600 6382.6902 12227.9227 5040.4151 247.5327 -113608.7848 1313.7569 0.6149 0.0000 35313.9687 -53081.8836 309.3990 -88395.8523 -52898.2577 309.5621 -12183.6013 295.0338 456920.4847 0.5625 1.4268 SMD 2339700 -17.583 -6.44678 -17.2537 0 0 -265.852 PRESSURE: 2339700 -11474.3 -284.538 143.488 -284.538 -11016.2 -202.647 148.636 -207.559 -13084 GPRESSURE: 2339700 902.876 -79.4989 -114.683 -96.7209 1278.25 -48.3069 59.3423 -220.952 -1161.28 PRESSAVG: 2339700 636.226 -51.6262 124.76 -51.6262 718.994 -121.147 129.752 -122.993 -1295.81 GPRESSAVG: 2339700 625.952 -51.0967 122.698 -60.4142 724.094 -123.637 122.55 -132.213 -1299.82 ENERGY: 2339700 6326.8002 12335.6149 5063.2868 246.7694 -113601.8402 1197.5102 0.8521 0.0000 35367.2465 -53063.7602 309.8658 -88431.0067 -52875.5796 310.0306 -11858.1621 339.9480 456640.3228 19.8041 16.7425 SMD 2339800 -17.5493 -6.1431 -17.0983 0 0 -320.18 PRESSURE: 2339800 -12374.7 -5.52273 139.843 -5.52273 -11761.3 47.663 146.531 42.0604 -13512 GPRESSURE: 2339800 92.8747 0.835651 -88.2387 119.501 238.906 94.2671 -80.11 167.261 -1483.94 PRESSAVG: 2339800 569.62 37.7665 160.802 37.7665 746.785 -134.222 166.897 -141.252 -1320.92 GPRESSAVG: 2339800 572.463 36.1372 154.049 38.4018 740.947 -142.99 179.457 -136.873 -1322.21 ENERGY: 2339800 6477.3513 12222.4656 5017.8764 225.2731 -113281.8862 987.4802 2.1274 0.0000 35319.2069 -53030.1052 309.4449 -88349.3121 -52842.7309 309.6159 -12549.3548 -384.0525 456860.6186 -1.5040 -2.9320 SMD 2339900 -17.4187 -6.11789 -17.5355 0 0 -168.669 PRESSURE: 2339900 -11984.5 73.5135 724.81 73.5135 -11144.1 219.528 723.89 208.203 -13660.5 GPRESSURE: 2339900 277.057 -21.1084 593.994 231.99 651.295 280.877 592.846 59.1056 -1588.32 PRESSAVG: 2339900 579.96 -23.5543 222.247 -23.5543 696.11 -65.8483 227.065 -74.0406 -1301.83 GPRESSAVG: 2339900 581.791 -19.9345 222.228 -19.8591 700.038 -67.2923 221.81 -60.9594 -1299.95 ENERGY: 2339900 6380.2397 12156.3024 5036.9516 237.9253 -113280.2317 1165.6490 1.5520 0.0000 35237.5727 -53064.0389 308.7297 -88301.6116 -52875.3331 309.7233 -12263.0139 -219.9882 457263.7698 -8.5853 -6.0396 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2340000 -16.8671 -6.47209 -17.4802 0 0 -188.206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2340000 -11616.9 205.264 338.274 205.264 -11702.1 -456.396 343.607 -458.991 -13610.2 GPRESSURE: 2340000 429.738 103.278 54.1236 220.446 376.032 -350.852 278.635 -354.339 -1546.04 PRESSAVG: 2340000 584.457 37.6401 348.131 37.6401 580.46 -64.3494 351.586 -71.1562 -1208.83 GPRESSAVG: 2340000 583.235 21.9585 349.899 48.7666 580.124 -51.0001 354.062 -83.031 -1207.9 TIMING: 2340000 CPU: 24791, 0.0229292/step Wall: 24791, 0.0229292/step, 31.3303 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340000 6384.6795 12239.9849 5079.9539 243.9697 -113270.1588 1127.0507 1.2006 0.0000 35169.6693 -53023.6503 308.1348 -88193.3197 -52842.5973 309.1773 -12309.7395 -246.7561 456762.5914 -14.6383 -14.8480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2340000 WRITING COORDINATES TO DCD FILE AT STEP 2340000 WRITING COORDINATES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART VELOCITIES SMD 2340100 -16.485 -6.41612 -17.449 0 0 -199.395 PRESSURE: 2340100 -11873.8 -348.987 753.303 -348.987 -12247.3 -427.121 764.217 -427.047 -13607.3 GPRESSURE: 2340100 712.993 -337.696 488.443 -378.545 142.342 -240.327 441.952 -18.3507 -1462.86 PRESSAVG: 2340100 742.765 -96.0514 207.896 -96.0514 630.35 -90.825 215.789 -91.2711 -1355.17 GPRESSAVG: 2340100 743.9 -83.1108 206.507 -109.875 640.186 -102.264 210.06 -91.2492 -1355.95 ENERGY: 2340100 6401.9999 12171.6188 5069.9842 258.0041 -113338.9158 1144.1741 2.1103 0.0000 35262.6410 -53028.3834 308.9493 -88291.0244 -52843.7220 309.2418 -12576.1028 -202.5075 456181.2747 5.9817 9.3793 SMD 2340200 -16.7599 -6.60153 -17.8122 0 0 -73.5729 PRESSURE: 2340200 -11952.3 -330.679 569.824 -330.679 -10961.2 83.8907 575.771 90.3603 -13314.6 GPRESSURE: 2340200 664.069 -185.624 261.114 -198.289 1353.59 55.3623 382.149 80.9311 -928.758 PRESSAVG: 2340200 664.7 -6.96024 254.68 -6.96024 557.199 75.0308 264.618 81.2643 -1295.59 GPRESSAVG: 2340200 663.581 -6.81794 246.652 -12.0117 553.018 68.139 275.72 84.8538 -1290.91 ENERGY: 2340200 6263.7910 12304.5471 4986.6353 254.3395 -113489.0713 1349.9025 1.4886 0.0000 35251.3830 -53076.9843 308.8507 -88328.3673 -52890.6711 308.9774 -12076.0289 362.9655 456017.2321 -24.5629 -24.7688 SMD 2340300 -17.0199 -6.55895 -18.1205 0 -0 33.1801 PRESSURE: 2340300 -11865.2 56.5211 454.607 56.5211 -11407.2 242.706 458.631 260.997 -13342.6 GPRESSURE: 2340300 472.05 134.161 448.962 1.67206 952.007 216.628 504.052 111.075 -1082.61 PRESSAVG: 2340300 484.541 -209.981 179.069 -209.981 718.003 -48.3099 182.946 -36.1482 -1307.76 GPRESSAVG: 2340300 481.43 -209.099 189.919 -201.684 710.495 -40.4543 177.856 -41.0799 -1317.62 ENERGY: 2340300 6320.1111 12209.1932 5074.5825 241.7628 -113449.6432 1256.6404 1.4079 0.0000 35363.0769 -52982.8685 309.8293 -88345.9453 -52793.3496 309.6793 -12204.9862 113.8140 456631.1757 -35.0704 -41.8988 SMD 2340400 -17.5024 -6.07941 -18.3535 0 -0 113.779 PRESSURE: 2340400 -11404 75.0831 159.581 75.0831 -11551.6 -194.706 152.473 -182.757 -13436.5 GPRESSURE: 2340400 452.931 -74.1113 354.073 -55.9012 738.218 -125.167 390.843 -114.783 -1212.05 PRESSAVG: 2340400 631.217 -31.9416 234.642 -31.9416 611.394 -99.2243 233.203 -83.9821 -1327.56 GPRESSAVG: 2340400 623.118 -35.1095 237.208 -39.3366 602.512 -92.3983 224.221 -83.1391 -1325.29 ENERGY: 2340400 6504.5464 12138.9784 5089.3418 223.8287 -113005.6424 1097.1908 0.7496 0.0000 34989.9142 -52961.0924 306.5599 -87951.0066 -52772.4463 308.6256 -12130.7057 -6.9666 456261.9525 -28.3166 -33.2202 SMD 2340500 -17.9116 -5.27361 -18.3538 0 -0 113.53 PRESSURE: 2340500 -11361.5 -19.344 356.478 -19.344 -11304.4 140.204 351.406 154.595 -13473.8 GPRESSURE: 2340500 431.962 150.44 185.19 -17.2231 730.171 77.1717 288.705 19.1938 -1297 PRESSAVG: 2340500 619.776 -136.542 45.4288 -136.542 556.701 -31.0085 37.8722 -16.6495 -1171.65 GPRESSAVG: 2340500 625.367 -137.033 40.8342 -133.429 562.702 -43.4066 47.5578 -21.3337 -1168.88 ENERGY: 2340500 6362.0181 12271.5617 5078.6786 257.0294 -113245.8656 1088.6566 1.4777 0.0000 35222.2566 -52964.1869 308.5955 -88186.4435 -52775.1733 308.5510 -12046.5829 -44.9557 455637.0081 1.6094 6.3966 SMD 2340600 -17.9057 -5.43367 -18.0254 0 0 -0.90642 PRESSURE: 2340600 -11027.8 60.4944 141.848 60.4944 -11507.3 -40.0703 145.744 -35.288 -13761.3 GPRESSURE: 2340600 817.794 -16.6511 57.4268 23.7006 726.649 -99.1042 291.863 -58.6593 -1493.11 PRESSAVG: 2340600 576.034 -24.1062 157.053 -24.1062 618.706 40.8456 167.943 42.8648 -1216.31 GPRESSAVG: 2340600 578.353 -24.303 161.498 -18.5036 615.518 35.1202 158.782 53.1103 -1219 ENERGY: 2340600 6275.5523 12278.0633 5062.9900 262.1766 -113407.8420 1139.4102 0.7251 0.0000 35404.7495 -52984.1749 310.1944 -88388.9244 -52792.5529 309.1976 -12098.7757 17.1126 455469.1576 -7.1895 -8.3764 SMD 2340700 -17.4599 -6.09824 -18.0125 0 0 -5.73637 PRESSURE: 2340700 -10820.1 22.7025 152.141 22.7025 -11161.5 -130.888 160.924 -126.437 -13110.4 GPRESSURE: 2340700 880.643 -93.5256 117.628 189.457 786.481 -275.263 82.9168 -186.107 -978.724 PRESSAVG: 2340700 598.632 -25.0628 91.5413 -25.0628 693.457 -17.9689 95.723 -17.3736 -1325.27 GPRESSAVG: 2340700 602.296 -24.3259 89.3363 -27.9245 702.42 -11.2256 113.912 -22.7757 -1319.15 ENERGY: 2340700 6367.3138 12234.5371 5035.1495 260.1131 -113388.3453 1315.2345 0.8106 0.0000 35145.6182 -53029.5685 307.9240 -88175.1867 -52842.9468 308.8941 -11697.3371 229.4669 455973.9745 -11.0615 -4.8117 SMD 2340800 -16.8461 -6.59731 -18.1325 0 -0 35.5988 PRESSURE: 2340800 -11591.6 -160.853 61.5771 -160.853 -11766.9 -50.6706 66.1634 -48.3086 -13259.6 GPRESSURE: 2340800 632.647 -84.5711 50.987 -138.525 395.62 -89.3955 -45.0924 -31.7299 -1052.6 PRESSAVG: 2340800 571.799 35.1875 194.912 35.1875 681.84 -74.4631 203.666 -70.2735 -1242.23 GPRESSAVG: 2340800 577.328 34.11 189.212 38.8054 687.004 -83.396 205.051 -62.0386 -1239.8 ENERGY: 2340800 6320.7344 12214.1842 5053.0332 272.4536 -113362.4071 1176.8343 0.4901 0.0000 35321.5984 -53003.0789 309.4659 -88324.6773 -52811.7730 308.3572 -12206.0270 -8.1112 455480.6463 3.8035 8.1767 SMD 2340900 -16.6541 -6.41996 -18.2393 0 -0 72.3546 PRESSURE: 2340900 -12183.9 -43.2668 223.946 -43.2668 -11956.7 -96.7503 239.166 -98.5787 -14023.8 GPRESSURE: 2340900 372.574 -160.036 116.08 -70.4581 680.692 -25.7831 58.6113 26.7006 -1678.2 PRESSAVG: 2340900 638.368 -86.4596 124.926 -86.4596 748.737 -79.1374 137.101 -76.934 -1382.75 GPRESSAVG: 2340900 629.781 -87.2029 128.184 -85.531 744.47 -66.5684 127.382 -83.2603 -1379.88 ENERGY: 2340900 6436.1539 12165.1388 5006.5590 265.5744 -113201.5231 1076.1864 1.6253 0.0000 35248.4182 -53001.8671 308.8247 -88250.2853 -52814.9823 309.2945 -12721.4629 -208.3117 455808.2621 1.4522 -1.8753 SMD 2341000 -17.1158 -6.05864 -18.2428 0 -0 73.2393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2341000 -11809.4 283.624 -170.422 283.624 -11822.4 138.385 -162.483 138.305 -13347.2 GPRESSURE: 2341000 327.193 119.542 -21.0441 156.97 482.174 80.0101 0.241604 88.7607 -1202.63 PRESSAVG: 2341000 593.333 58.8787 94.527 58.8787 698.421 55.6452 106.387 54.3264 -1264.34 GPRESSAVG: 2341000 600.12 65.9716 107.721 57.0277 692.402 51.8762 109.891 60.8338 -1278.17 TIMING: 2341000 CPU: 24813.9, 0.0228601/step Wall: 24813.9, 0.0228601/step, 31.2295 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2341000 6351.1903 12356.0761 5021.8061 266.8501 -113441.4214 1270.8844 0.4184 0.0000 35235.9950 -52938.2010 308.7159 -88174.1960 -52753.8514 310.1965 -12326.3275 -131.0883 455875.5942 9.1367 4.7848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2341000 WRITING COORDINATES TO DCD FILE AT STEP 2341000 WRITING COORDINATES TO RESTART FILE AT STEP 2341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2341000 FINISHED WRITING RESTART VELOCITIES SMD 2341100 -17.1321 -6.14771 -17.8103 0 0 -77.3739 PRESSURE: 2341100 -10621.2 54.2993 467.391 54.2993 -11014 -133.707 482.906 -121.607 -12943.8 GPRESSURE: 2341100 1322.83 154.103 404.438 47.4281 1225.66 -22.225 327.837 -144.169 -956.96 PRESSAVG: 2341100 623.085 32.3098 37.6342 32.3098 602.211 41.6711 50.9901 49.5696 -1262.06 GPRESSAVG: 2341100 621.663 31.6155 36.6066 23.9299 592.272 42.3507 45.5536 34.6601 -1262.06 ENERGY: 2341100 6331.8018 12317.8044 5039.6680 262.5129 -113279.5226 1362.8130 1.4494 0.0000 35012.1765 -52951.2966 306.7549 -87963.4731 -52768.8175 309.1863 -11526.3352 530.5084 455456.7246 -12.2561 -16.0419 SMD 2341200 -17.252 -5.94624 -17.7353 0 0 -103.752 PRESSURE: 2341200 -11700.2 48.6925 265.374 48.6925 -12180.6 -170.487 282.422 -148.477 -13346 GPRESSURE: 2341200 669.323 87.4346 215.609 136.83 426.821 -213.783 216.15 -44.6235 -1161.01 PRESSAVG: 2341200 682.972 25.6136 232.073 25.6136 601.797 13.7852 245.541 31.3134 -1153.26 GPRESSAVG: 2341200 682.447 29.1897 226.175 37.5734 615.226 14.2601 255.515 39.2015 -1155.94 ENERGY: 2341200 6345.5657 12332.6091 5054.1438 242.6067 -113507.5691 1175.6287 2.5016 0.0000 35316.8236 -53037.6900 309.4240 -88354.5136 -52845.6908 309.0762 -12408.9271 -21.6204 454834.8072 43.8348 47.2459 SMD 2341300 -17.9728 -6.01187 -17.9088 0 0 -43.8558 PRESSURE: 2341300 -11139.6 78.171 150.853 78.171 -11692.6 -115.185 161.67 -104.345 -13556.7 GPRESSURE: 2341300 942.837 158.074 189.035 148.199 610.433 -71.2734 136.88 -208.856 -1178.84 PRESSAVG: 2341300 685.965 124.9 139.749 124.9 605.846 8.01881 157.332 26.2538 -1343.52 GPRESSAVG: 2341300 679.637 119.156 137 117.386 613.305 10.3335 155.284 28.2962 -1336.53 ENERGY: 2341300 6319.6792 12125.2179 5054.0289 257.6769 -113383.8601 1321.2255 1.3696 0.0000 35297.3454 -53007.3166 309.2534 -88304.6621 -52820.4936 309.4211 -12129.6517 124.8109 454593.2639 -17.2377 -14.5306 SMD 2341400 -18.5412 -6.38232 -18.0149 0 0 -7.31951 PRESSURE: 2341400 -11537.7 -498.964 393.376 -498.964 -11178.3 -288.036 400.676 -275.274 -13119.9 GPRESSURE: 2341400 660.41 -374.176 252.803 -319.254 703.56 -250.38 416.976 -324.083 -1015.61 PRESSAVG: 2341400 678.502 -6.92508 83.7457 -6.92508 648.798 -85.6713 93.8568 -72.7723 -1309.07 GPRESSAVG: 2341400 681.709 -13.7222 80.9549 -9.994 641.848 -86.0412 81.982 -75.5184 -1310.06 ENERGY: 2341400 6294.3620 12196.0415 5050.7884 258.1699 -113327.0852 1230.0287 0.9235 0.0000 35315.2256 -52981.5455 309.4100 -88296.7711 -52797.3315 308.9881 -11945.2806 116.1210 456096.0116 6.0758 4.4998 SMD 2341500 -18.7147 -6.3806 -18.1732 0 -0 47.3264 PRESSURE: 2341500 -10940.6 -72.1027 25.4131 -72.1027 -11487.9 -92.1096 39.9374 -90.5112 -13122.4 GPRESSURE: 2341500 1198.93 -141.393 51.2981 117.194 683.654 111.638 124.622 93.9185 -1111.92 PRESSAVG: 2341500 706.889 -106.495 180.97 -106.495 610.384 -88.458 193.455 -81.7897 -1260.5 GPRESSAVG: 2341500 713.087 -103.857 180.65 -99.2559 606.904 -83.9813 200.351 -78.1101 -1263.59 ENERGY: 2341500 6269.4549 12382.6385 5014.2609 248.5018 -113150.0490 1117.7477 0.6205 0.0000 35136.5828 -52980.2419 307.8449 -88116.8247 -52790.4087 309.3992 -11850.3119 256.8875 455682.9119 18.9259 18.8009 SMD 2341600 -18.3916 -6.07141 -17.9409 0 0 -33.7222 PRESSURE: 2341600 -11805.9 -217.127 232.815 -217.127 -11708.9 -9.45358 239.471 -4.79146 -13439 GPRESSURE: 2341600 574.067 -264.84 28.0858 -156.846 533.487 -72.352 90.6683 42.5436 -1617.36 PRESSAVG: 2341600 649.019 -95.6926 155.505 -95.6926 678.965 -153.499 160.369 -144.859 -1403.34 GPRESSAVG: 2341600 645.667 -89.8422 153.511 -100.448 680.052 -150.765 162.606 -151.35 -1401.17 ENERGY: 2341600 6376.6918 12274.3093 5059.2868 233.2860 -113498.1918 1292.4387 1.0981 0.0000 35340.5629 -52920.5179 309.6320 -88261.0809 -52739.4722 309.3653 -12317.9172 -169.9360 455169.2358 -25.1173 -25.1495 SMD 2341700 -17.9347 -5.78488 -17.6268 0 0 -143.186 PRESSURE: 2341700 -11783.7 -175.285 391.784 -175.285 -11544.3 141.992 403.305 142.737 -13151.9 GPRESSURE: 2341700 635.891 -8.98736 216.278 -1.37506 523.305 99.9645 309.237 39.9479 -1378.09 PRESSAVG: 2341700 748.62 -24.8105 99.9659 -24.8105 659.647 -60.4289 107.281 -58.5919 -1366.98 GPRESSAVG: 2341700 742.344 -29.7972 86.0242 -10.5556 660.176 -65.0922 114.544 -49.5378 -1367.58 ENERGY: 2341700 6356.5047 12206.6854 5074.0875 261.2149 -113212.1855 1054.3392 1.1803 0.0000 35310.9351 -52947.2385 309.3725 -88258.1736 -52762.1691 309.3632 -12159.9564 -72.9646 456530.7085 13.7614 11.6481 SMD 2341800 -17.7186 -5.85772 -17.8297 0 0 -73.0453 PRESSURE: 2341800 -10794 -92.0183 261.087 -92.0183 -10915.5 -102.235 275.191 -104.887 -13600.9 GPRESSURE: 2341800 1169.63 14.7063 44.5911 127.957 1102.92 40.654 62.3067 32.0638 -1377.31 PRESSAVG: 2341800 738.317 -33.1803 122.016 -33.1803 618.919 -10.1977 138.659 -11.5726 -1291.43 GPRESSAVG: 2341800 749.118 -34.1843 137.326 -40.1443 612.636 -17.1911 129.666 -18.068 -1288.02 ENERGY: 2341800 6439.0051 12289.9851 5014.7919 255.7048 -113622.1314 1558.5417 1.2855 0.0000 35115.0585 -52947.7588 307.6563 -88062.8172 -52766.9531 309.5625 -11770.1384 298.4153 455562.2587 21.9335 24.5778 SMD 2341900 -17.8273 -5.59027 -17.9252 0 0 -40.2316 PRESSURE: 2341900 -10326.5 17.841 228.164 17.841 -11241.5 -18.0402 233.177 -19.2854 -12778.6 GPRESSURE: 2341900 1384.75 233.781 159.154 136.469 859.83 -38.2593 -107.356 -30.7747 -633.613 PRESSAVG: 2341900 810.103 -54.9163 46.2674 -54.9163 546.512 -31.4816 56.4709 -30.0864 -1391.24 GPRESSAVG: 2341900 810.349 -53.2797 54.8877 -63.4893 551.007 -28.1634 51.4995 -27.5179 -1391.21 ENERGY: 2341900 6447.1873 12218.2452 5051.7869 256.7894 -113476.6807 1497.0591 0.6253 0.0000 35101.8138 -52903.1738 307.5403 -88004.9875 -52724.3801 308.7553 -11448.8539 536.9885 455876.2746 -11.5419 -9.9525 SMD 2342000 -18.273 -5.7912 -18.2562 0 -0 74.4028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2342000 -11597 -148.164 48.3562 -148.164 -12411.8 157.047 52.3589 161.209 -14120.9 GPRESSURE: 2342000 564.669 126.625 -156.805 74.364 -150.746 55.2857 32.0934 42.8094 -1965.8 PRESSAVG: 2342000 688.03 -21.6459 44.293 -21.6459 642.254 2.08705 47.6691 5.70821 -1316.43 GPRESSAVG: 2342000 696.66 -12.794 43.7673 -19.9572 642.821 -1.50991 49.2536 3.41529 -1316.74 TIMING: 2342000 CPU: 24836.8, 0.0229553/step Wall: 24836.8, 0.0229553/step, 31.3531 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2342000 6452.9883 12317.8236 5053.2270 251.6795 -113124.1991 910.0323 0.6603 0.0000 35314.5464 -52823.2417 309.4041 -88137.7881 -52643.2056 309.9603 -12709.9020 -517.2938 455859.3800 4.6164 7.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2342000 WRITING COORDINATES TO DCD FILE AT STEP 2342000 WRITING COORDINATES TO RESTART FILE AT STEP 2342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2342000 FINISHED WRITING RESTART VELOCITIES SMD 2342100 -18.6001 -5.90118 -18.0874 0 -0 15.4248 PRESSURE: 2342100 -11565.8 -253.22 70.1203 -253.22 -11214.6 22.7362 88.0165 25.1601 -13286.5 GPRESSURE: 2342100 949.803 -119.952 82.761 37.6743 816.142 40.9908 -19.45 -142.08 -986.135 PRESSAVG: 2342100 767.116 -2.17854 168.865 -2.17854 638.866 -73.7413 180.149 -68.9622 -1292.38 GPRESSAVG: 2342100 755.717 -5.19825 159.558 5.09646 637.045 -68.8025 187.862 -78.9554 -1284.91 ENERGY: 2342100 6314.5306 12152.9507 5089.2774 237.5423 -113248.9555 1275.7577 1.0709 0.0000 35296.5081 -52881.3179 309.2461 -88177.8260 -52691.2389 310.1569 -12022.3087 259.9367 455899.3766 37.8665 35.9492 SMD 2342200 -18.1745 -5.42548 -17.9382 0 0 -36.75 PRESSURE: 2342200 -11548.6 -544.309 382.386 -544.309 -11454.6 76.576 394.479 84.1759 -13270.7 GPRESSURE: 2342200 455.877 -265.162 457.178 -292.64 406.451 26.0739 249.848 7.02401 -1348.97 PRESSAVG: 2342200 725.833 -57.287 100.673 -57.287 577.799 -91.2893 112.878 -87.8082 -1314.32 GPRESSAVG: 2342200 714.152 -61.302 102.44 -61.4357 581.444 -98.6487 116.999 -74.1812 -1322.46 ENERGY: 2342200 6398.1670 12362.0323 5013.6199 260.2180 -113165.8659 1190.6034 1.2464 0.0000 35095.7047 -52844.2742 307.4867 -87939.9789 -52658.4037 309.6173 -12091.2659 -162.2127 456975.1437 -3.5624 -8.9559 SMD 2342300 -17.8449 -5.44934 -17.8331 0 0 -73.6131 PRESSURE: 2342300 -11672.7 -344.24 42.0216 -344.24 -11118.2 420.179 51.5325 426.041 -13458 GPRESSURE: 2342300 627.012 48.6781 156.766 -100.074 915.537 247.254 143.881 93.9095 -1297.97 PRESSAVG: 2342300 660.336 -104.009 176.115 -104.009 583.073 15.1628 188.022 23.2171 -1388.59 GPRESSAVG: 2342300 671.546 -107.479 183.349 -102.195 583.286 20.1856 181.095 13.8818 -1388.87 ENERGY: 2342300 6466.0949 12179.2629 4995.4425 243.5553 -113199.0167 1192.3827 0.7094 0.0000 35347.6900 -52773.8790 309.6945 -88121.5690 -52591.0490 309.6036 -12082.9538 81.5250 456019.7833 -48.3946 -44.6802 SMD 2342400 -17.663 -5.93634 -17.8694 0 0 -61.3521 PRESSURE: 2342400 -11388.7 -69.5607 230.009 -69.5607 -11778.6 80.3182 240.86 81.7704 -13366.1 GPRESSURE: 2342400 795.746 47.2886 177.737 -61.392 432.561 -200.719 96.4814 -82.8687 -1243.1 PRESSAVG: 2342400 685.622 -96.8109 66.0747 -96.8109 646.909 -12.8635 77.0361 -9.06704 -1319.88 GPRESSAVG: 2342400 683.158 -97.5991 74.1752 -99.752 645.864 -13.8931 77.5746 -5.97141 -1312.8 ENERGY: 2342400 6352.1809 12274.8357 5047.1888 257.4501 -113471.7783 1311.8605 0.8753 0.0000 35461.7916 -52765.5953 310.6942 -88227.3870 -52576.7880 310.0114 -12177.8275 -4.9324 455955.1739 4.2155 5.4073 SMD 2342500 -17.5334 -6.2406 -18.2461 0 -0 69.1727 PRESSURE: 2342500 -10973.5 -238.498 148.4 -238.498 -11444.5 207.323 165.737 204.425 -13625.4 GPRESSURE: 2342500 946.922 -68.0187 -20.1312 -158.717 775.893 -174.152 -103.524 160.736 -1478.74 PRESSAVG: 2342500 676.71 -30.7587 149.306 -30.7587 600.264 28.1823 163.6 28.7389 -1304.21 GPRESSAVG: 2342500 675.523 -19.4476 135.128 -35.091 603.841 35.4781 154.775 29.2151 -1313.21 ENERGY: 2342500 6308.8034 12287.2506 5036.8504 254.9348 -113285.6338 1350.3348 2.3157 0.0000 35362.5504 -52682.5936 309.8247 -88045.1440 -52496.4979 310.1616 -12014.4551 81.3584 456417.5801 -9.0776 -11.2833 SMD 2342600 -17.4527 -6.14673 -18.383 0 -0 116.394 PRESSURE: 2342600 -10652.1 -458.674 225.039 -458.674 -11123 -19.2662 231.519 -21.2554 -13504.9 GPRESSURE: 2342600 1311.82 -260.132 128.891 -261.661 1102.74 -277.023 7.69189 -125.947 -956.687 PRESSAVG: 2342600 725.96 -110.777 182.563 -110.777 731.59 59.4775 194.451 57.1458 -1389.54 GPRESSAVG: 2342600 730.457 -109.999 174.764 -104.663 733.222 51.7801 204.406 58.1353 -1388.39 ENERGY: 2342600 6367.8164 12196.3145 5071.4223 257.7776 -113250.8680 1469.8364 0.8636 0.0000 35221.3342 -52665.5030 308.5874 -87886.8373 -52480.7605 310.4647 -11759.9883 485.9560 455161.3457 22.6690 25.0980 SMD 2342700 -17.6741 -6.12965 -18.534 0 -0 168.479 PRESSURE: 2342700 -10995.3 -423.913 419.783 -423.913 -10902 151.063 425.775 158.694 -14204.1 GPRESSURE: 2342700 1293.2 -99.3221 116.625 -103.342 1122.67 6.91622 229.016 55.2418 -1573.02 PRESSAVG: 2342700 669.871 -206.887 68.7288 -206.887 798.098 -35.4267 76.3546 -31.5133 -1467.7 GPRESSAVG: 2342700 672.827 -209.886 73.5327 -194.838 790.973 -34.6232 72.5565 -32.9624 -1462.22 ENERGY: 2342700 6281.4341 12275.5419 4987.9804 249.7076 -113338.2122 1356.3577 1.1052 0.0000 35433.3185 -52752.7668 310.4447 -88186.0853 -52565.1811 310.6391 -12033.8028 280.9527 456164.8853 0.0904 0.5258 SMD 2342800 -18.1441 -6.55009 -18.1698 0 -0 41.6047 PRESSURE: 2342800 -11997.7 -538.157 200.953 -538.157 -11459.3 44.8291 202.688 51.0947 -14330.8 GPRESSURE: 2342800 301.112 -263.74 16.9226 -356.942 829.298 151.99 278.837 -10.1034 -1955.33 PRESSAVG: 2342800 779.714 -33.7609 133.345 -33.7609 699.097 36.3442 135.608 42.7954 -1488.49 GPRESSAVG: 2342800 767.42 -36.1941 135.73 -44.417 708.966 41.2693 134.999 46.6566 -1494.73 ENERGY: 2342800 6401.6119 12282.1458 5022.5169 252.5592 -113402.5121 1304.4433 0.9776 0.0000 35403.3972 -52734.8602 310.1825 -88138.2574 -52545.9738 310.3397 -12595.9415 -274.9726 457339.6097 -3.2260 -6.1148 SMD 2342900 -18.2093 -6.63791 -17.2761 0 0 -269.202 PRESSURE: 2342900 -11459.4 -221.084 131.92 -221.084 -11457.8 13.267 140.193 18.1301 -13924.4 GPRESSURE: 2342900 570.15 -76.8769 146.207 -50.7996 759.7 -159.686 -151.543 40.5063 -1575.83 PRESSAVG: 2342900 804.494 -147.575 263.651 -147.575 552.851 65.6685 267.871 70.9257 -1390.8 GPRESSAVG: 2342900 803.676 -151.029 260.886 -144.021 547.583 50.9588 266.263 74.5406 -1389.61 ENERGY: 2342900 6426.5362 12347.8287 5066.6157 225.3829 -113217.0958 1127.6627 0.4415 0.0000 35302.8461 -52719.7820 309.3016 -88022.6280 -52536.7835 310.3676 -12280.5171 -81.9932 456683.4807 -11.1521 -12.7847 SMD 2343000 -18.4078 -6.4866 -17.2975 0 0 -262.093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2343000 -11206.8 30.5349 98.4282 30.5349 -11746.9 -405.794 108.865 -396.541 -13730.4 GPRESSURE: 2343000 576.568 -93.7844 -15.706 -88.7672 380.4 -300.408 131.6 -419.523 -1442.9 PRESSAVG: 2343000 838.727 11.5156 63.9141 11.5156 649.781 -16.2438 72.6983 -11.3084 -1448.16 GPRESSAVG: 2343000 840.284 18.7044 69.8337 4.08025 642.526 -3.12549 73.6701 -10.5457 -1452.67 TIMING: 2343000 CPU: 24859.7, 0.0228822/step Wall: 24859.7, 0.0228822/step, 31.2469 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2343000 6417.7469 12246.1462 5026.3502 236.8002 -113536.6401 1215.1828 0.5800 0.0000 35684.3044 -52709.5295 312.6437 -88393.8339 -52525.5050 310.8747 -12228.0259 -161.9783 455736.5932 13.4494 10.0454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2343000 WRITING COORDINATES TO DCD FILE AT STEP 2343000 WRITING COORDINATES TO RESTART FILE AT STEP 2343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2343000 FINISHED WRITING RESTART VELOCITIES SMD 2343100 -18.7685 -6.8816 -17.654 0 0 -138.597 PRESSURE: 2343100 -11349 477.388 516.849 477.388 -11975.1 175.063 528.287 181.47 -14201.7 GPRESSURE: 2343100 719.006 230.914 256.814 278.016 274.527 295.489 169.899 222.858 -2044.71 PRESSAVG: 2343100 832.711 -49.707 139.098 -49.707 744.183 6.29286 150.035 13.8076 -1546.61 GPRESSAVG: 2343100 836.66 -53.8924 138.747 -59.0506 746.608 -5.34376 155.189 3.02068 -1547.47 ENERGY: 2343100 6434.6607 12330.0338 5008.5333 251.8766 -113157.1724 1104.2819 0.8081 0.0000 35282.8924 -52744.0855 309.1268 -88026.9779 -52562.1769 311.2449 -12508.6098 -350.3910 455866.0645 10.0960 11.9314 SMD 2343200 -18.6822 -6.93688 -17.8674 0 0 -64.8199 PRESSURE: 2343200 -10664.8 -347.35 111.399 -347.35 -11104.5 63.1255 125.343 61.9087 -13630 GPRESSURE: 2343200 1243.83 -83.4906 34.0138 -125.762 1043.9 -13.5283 106.603 -146.41 -1560.12 PRESSAVG: 2343200 751.26 -74.122 206.573 -74.122 681.566 57.6239 220.643 64.1992 -1532.64 GPRESSAVG: 2343200 749.214 -73.8916 201.358 -56.9686 688.375 66.21 227.137 66.2203 -1539.46 ENERGY: 2343200 6427.3839 12287.3081 5029.3741 251.1776 -113307.5978 1226.3684 0.7390 0.0000 35230.9115 -52854.3352 308.6713 -88085.2467 -52666.6285 309.1415 -11799.7670 242.5357 455358.5233 -33.2713 -33.9573 LDB: ============= START OF LOAD BALANCING ============== 24871.9 LDB: ============== END OF LOAD BALANCING =============== 24871.9 SMD 2343300 -18.2864 -6.26749 -18.0284 0 0 -9.23202 PRESSURE: 2343300 -11622.2 -374.831 -379.493 -374.831 -11484.9 511.75 -369.205 508.437 -13824.3 GPRESSURE: 2343300 487.176 -81.4388 -283.884 -85.5248 512.648 177.016 -295.415 201.615 -1623.76 PRESSAVG: 2343300 684.229 -49.7231 116.183 -49.7231 765.37 74.9586 126.566 76.8196 -1446.24 GPRESSAVG: 2343300 684.436 -46.5087 119.323 -58.3067 761.539 72.9897 124.123 66.3523 -1422.48 ENERGY: 2343300 6339.3366 12334.6570 5035.4749 239.8888 -113298.4059 1050.2708 1.1204 0.0000 35423.0344 -52874.6228 310.3546 -88297.6572 -52689.9449 309.6260 -12310.4768 -207.9775 456194.8780 1.1201 7.8311 LDB: ============= START OF LOAD BALANCING ============== 24874.2 LDB: TIME 24874.2 LOAD: AVG 1.50821 MAX 1.53478 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22819 LDB: TIME 24874.2 LOAD: AVG 1.50821 MAX 1.53478 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22819 LDB: ============== END OF LOAD BALANCING =============== 24874.2 SMD 2343400 -18.171 -5.47683 -17.4336 0 0 -216.228 PRESSURE: 2343400 -11834 -587.198 223.286 -587.198 -11330.3 69.105 236.041 60.7509 -13408.4 GPRESSURE: 2343400 510.672 -193.673 225.584 -493.953 873.543 36.7887 269.543 -55.0139 -1210.36 PRESSAVG: 2343400 605.122 -83.9144 61.3795 -83.9144 760.765 -38.1109 73.8523 -44.1411 -1270.36 GPRESSAVG: 2343400 615.246 -86.9964 78.6796 -78.8598 762.916 -47.454 69.3001 -32.3392 -1283.32 ENERGY: 2343400 6396.2320 12279.9916 5051.9182 256.0802 -113319.3187 1264.3084 0.9342 0.0000 35228.5237 -52841.3305 308.6504 -88069.8542 -52661.4378 309.8395 -12190.8874 57.9503 455815.6466 31.8409 31.6127 SMD 2343500 -17.9646 -5.21878 -17.4918 0 0 -196.334 PRESSURE: 2343500 -11894.8 -207.295 -308.435 -207.295 -11702.7 355.761 -294.757 353.4 -13361.9 GPRESSURE: 2343500 277.084 -193.623 -220.487 29.1346 692.063 253.071 -113.275 244.79 -1335.51 PRESSAVG: 2343500 503.255 -41.0126 111.196 -41.0126 608.317 -7.86242 126.188 -9.33441 -1199.01 GPRESSAVG: 2343500 496.632 -48.4776 90.4745 -41.3106 605.653 -0.0589611 125.719 -9.9989 -1200.37 ENERGY: 2343500 6407.1574 12381.5217 5070.6218 244.4185 -113064.4425 998.5216 1.7160 0.0000 34984.7107 -52975.7749 306.5143 -87960.4855 -52794.8407 309.0204 -12319.8196 -122.1219 456098.2496 -29.1441 -32.6957 SMD 2343600 -18.0065 -4.9077 -18.0196 0 0 -13.3271 PRESSURE: 2343600 -11543.3 120.205 -56.6258 120.205 -11812.2 29.8188 -39.1477 24.1901 -13318.8 GPRESSURE: 2343600 732.292 192.361 125.715 240.934 538.901 -216.335 175.224 -56.9911 -1265.34 PRESSAVG: 2343600 706.995 -82.6198 154.552 -82.6198 701.678 3.97795 168.427 2.30628 -1283.04 GPRESSAVG: 2343600 700.596 -77.8049 158.108 -83.8339 706.19 5.09387 188.91 1.5113 -1276.73 ENERGY: 2343600 6417.2472 12182.3280 5066.0045 241.9297 -113386.3485 1092.6365 1.1495 0.0000 35412.8691 -52972.1839 310.2655 -88385.0530 -52782.0399 309.2767 -12224.7532 1.9500 455212.5899 41.8786 43.3533 SMD 2343700 -17.492 -5.1167 -18.0697 0 -0 3.73128 PRESSURE: 2343700 -11618.5 -41.8854 214.65 -41.8854 -11960.8 160.149 220.211 148.364 -13325.2 GPRESSURE: 2343700 628.349 -297.65 353.17 4.38692 658.053 50.6181 286.758 115.436 -1334 PRESSAVG: 2343700 614.613 -27.963 126.508 -27.963 658.377 -128.393 133.228 -135.274 -1262.17 GPRESSAVG: 2343700 616.461 -25.5909 125.021 -30.5044 656.485 -116.921 118.281 -127.857 -1266.16 ENERGY: 2343700 6389.3508 12394.7673 5073.0157 239.7612 -113306.7921 1034.7686 0.9875 0.0000 35192.6252 -52981.5158 308.3359 -88174.1410 -52797.4111 309.4357 -12301.5053 -15.8677 455149.3702 3.6054 2.2615 SMD 2343800 -17.8146 -5.45159 -17.8173 0 0 -84.3179 PRESSURE: 2343800 -11273 132.576 -10.2402 132.576 -11951.3 -336.967 1.03831 -344.082 -12995.5 GPRESSURE: 2343800 1219.16 -189.729 52.6347 5.13001 722.88 -207.266 56.6781 -392.793 -694.001 PRESSAVG: 2343800 686.313 -57.9861 144.398 -57.9861 554.643 45.5801 154.673 36.4117 -1226.49 GPRESSAVG: 2343800 684.592 -56.4866 137.66 -55.6132 549.325 31.798 148.884 35.553 -1223.73 ENERGY: 2343800 6352.8248 12281.2480 5072.9099 264.1402 -113422.5727 1361.0011 0.8806 0.0000 35065.9333 -53023.6347 307.2259 -88089.5680 -52835.0905 309.5310 -12073.2841 416.0145 456052.3324 4.8214 3.3962 SMD 2343900 -18.3794 -5.73113 -17.5136 0 0 -190.162 PRESSURE: 2343900 -11612.3 -110.959 546.699 -110.959 -11865 -28.2429 560.292 -33.7929 -13494.5 GPRESSURE: 2343900 601.935 -11.4406 383.359 -233.083 249.799 136.92 403.889 -105.142 -1236.44 PRESSAVG: 2343900 707.1 -63.7619 138.124 -63.7619 539.109 -13.3278 150.312 -18.9371 -1249.62 GPRESSAVG: 2343900 712.957 -62.3773 143.193 -61.756 537.829 -15.6608 157.342 -20.7124 -1250.94 ENERGY: 2343900 6444.6572 12323.6663 5075.9670 228.9470 -113460.3620 1270.1244 0.5026 0.0000 35184.3823 -52932.1151 308.2637 -88116.4974 -52754.0625 308.4489 -12323.9338 -128.2368 455793.3191 -1.1376 -0.0508 SMD 2344000 -18.4528 -5.84618 -17.5691 0 0 -171.239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2344000 -11687 -40.2006 378.751 -40.2006 -11586.5 -60.7899 392.141 -55.0965 -12964.4 GPRESSURE: 2344000 474.164 -58.9901 147.438 -34.6165 791.266 -16.707 13.2855 -313.261 -847.583 PRESSAVG: 2344000 658.465 -140.54 120.407 -140.54 584.948 -0.471694 149.479 -7.07636 -1196.88 GPRESSAVG: 2344000 662.031 -137.264 119.743 -144.374 591.527 6.14269 143.527 -10.6599 -1203.34 TIMING: 2344000 CPU: 24882.7, 0.0229406/step Wall: 24882.7, 0.0229406/step, 31.3203 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2344000 6343.0175 12379.6396 5007.4817 261.7277 -113498.4603 1176.7126 0.9238 0.0000 35395.3731 -52933.5843 310.1122 -88328.9574 -52748.4992 309.9914 -12079.2916 139.2823 455540.0969 15.5099 16.7404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2344000 WRITING COORDINATES TO DCD FILE AT STEP 2344000 WRITING COORDINATES TO RESTART FILE AT STEP 2344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2344000 FINISHED WRITING RESTART VELOCITIES SMD 2344100 -17.9373 -5.68375 -17.5925 0 0 -163.451 PRESSURE: 2344100 -11195.3 -149.61 399.817 -149.61 -11189.2 -132.21 406.93 -127.628 -13151.8 GPRESSURE: 2344100 1018.52 -46.6793 246.135 -149.63 945.173 -0.487629 139.236 -249.438 -890.457 PRESSAVG: 2344100 647.577 -31.6775 77.0624 -31.6775 466.799 91.2491 86.8336 94.751 -1154.8 GPRESSAVG: 2344100 645.032 -30.6262 74.8055 -32.3584 469.283 88.9845 79.0832 88.1845 -1151.04 ENERGY: 2344100 6414.9172 12313.2162 5008.3585 240.7282 -113370.4996 1183.1324 1.0033 0.0000 35275.5996 -52933.5442 309.0629 -88209.1438 -52749.4872 310.2273 -11845.4417 357.7454 455558.0867 -13.4754 -12.2421 SMD 2344200 -17.4555 -5.56494 -17.865 0 0 -69.1263 PRESSURE: 2344200 -11825.1 -63.1146 156.39 -63.1146 -11070.5 -187.433 161.869 -186.458 -13842.3 GPRESSURE: 2344200 469.401 25.7444 168.422 5.62953 692.477 54.4472 271.535 -200.693 -1832.13 PRESSAVG: 2344200 648.456 -154.335 171.589 -154.335 600.421 95.4766 177.577 99.1197 -1222.25 GPRESSAVG: 2344200 653.207 -159.311 177.949 -153.487 597.661 97.0583 189.575 101.521 -1217.89 ENERGY: 2344200 6447.4175 12270.1722 5106.2225 252.3456 -113382.9052 1082.5627 1.6134 0.0000 35397.6635 -52824.9077 310.1323 -88222.5713 -52637.5968 309.7466 -12245.9806 -223.4164 455623.5875 8.8747 10.9938 SMD 2344300 -17.2922 -5.48536 -17.1394 0 0 -321.551 PRESSURE: 2344300 -12228.6 55.2062 290.229 55.2062 -11615.9 627.713 299.542 625.046 -13001.3 GPRESSURE: 2344300 484.947 79.5272 120.345 8.27665 634.449 317.723 272.552 321.41 -1168.6 PRESSAVG: 2344300 652.719 -124.314 28.3581 -124.314 578.669 44.2485 36.2 45.2772 -1330.43 GPRESSAVG: 2344300 652.164 -129.266 20.8551 -119.044 578.848 35.2784 32.0727 44.5951 -1330.06 ENERGY: 2344300 6347.1804 12309.8442 5062.6065 245.6483 -113343.6824 1094.9569 0.9138 0.0000 35428.7208 -52853.8115 310.4044 -88282.5324 -52663.9819 310.8510 -12281.9347 -16.4021 454672.9238 -33.0154 -33.0163 SMD 2344400 -16.9657 -5.60957 -17.3183 0 0 -259.753 PRESSURE: 2344400 -12404.4 -223.86 -272.239 -223.86 -12161.4 334.763 -261.941 323.219 -13478.7 GPRESSURE: 2344400 76.7485 -139.266 -161.093 -262.492 293.543 -74.156 -160.697 -86.7214 -1481.28 PRESSAVG: 2344400 555.478 -101.659 33.1159 -101.659 629.82 90.5506 42.3514 84.4932 -1103.12 GPRESSAVG: 2344400 556.033 -95.9236 44.9422 -114.699 628.256 89.033 49.4821 93.6971 -1109.52 ENERGY: 2344400 6423.9864 12268.6688 5001.0718 254.6564 -113235.7468 992.6934 0.6121 0.0000 35402.1752 -52891.8828 310.1718 -88294.0580 -52702.8303 309.6635 -12681.4862 -370.3299 456077.1100 27.3917 24.9226 SMD 2344500 -16.9575 -5.75069 -17.5698 0 0 -172.717 PRESSURE: 2344500 -11383.8 -288.22 -48.6967 -288.22 -11913.1 216.275 -36.1656 214.216 -13333.9 GPRESSURE: 2344500 952.262 -183.964 -65.2565 -148.267 394.476 -95.6171 -31.5312 -231.257 -971.272 PRESSAVG: 2344500 790.323 -36.134 -52.9959 -36.134 380.412 78.2656 -41.5246 73.1785 -1164.71 GPRESSAVG: 2344500 779.157 -40.576 -52.2991 -27.9502 389.552 86.5822 -44.8061 69.1238 -1156.9 ENERGY: 2344500 6374.9601 12315.9227 5074.4496 230.9565 -113376.2340 1269.3735 0.6066 0.0000 35206.2083 -52903.7567 308.4549 -88109.9650 -52716.3863 309.0381 -12210.2473 125.1554 455591.8433 2.0079 3.9352 SMD 2344600 -17.0128 -5.72489 -17.8192 0 0 -86.4463 PRESSURE: 2344600 -11487.1 -437.251 7.87712 -437.251 -11563.5 464.197 11.3047 468.129 -12721.6 GPRESSURE: 2344600 912.419 -161.787 98.9728 -153.891 661.382 100.247 178.284 115.5 -522.145 PRESSAVG: 2344600 704.583 -105.436 21.2046 -105.436 473.981 78.1974 29.6325 73.903 -1132.76 GPRESSAVG: 2344600 711.727 -105.905 13.6292 -107.055 470.541 73.3385 12.9487 63.3975 -1140.45 ENERGY: 2344600 6335.4909 12382.7182 5075.0406 253.5108 -113420.0949 1283.8615 0.6706 0.0000 35127.5547 -52961.2476 307.7658 -88088.8023 -52777.0706 309.1345 -11924.0759 350.5521 455382.8172 15.2678 13.9405 SMD 2344700 -17.9662 -5.62517 -18.0394 0 0 -10.2753 PRESSURE: 2344700 -11626.4 -117.376 -50.5465 -117.376 -12142.4 236.026 -46.7158 240.333 -13550.9 GPRESSURE: 2344700 535.429 29.6219 -21.2591 -80.037 89.99 399.821 264.205 -19.656 -1291.48 PRESSAVG: 2344700 727.504 -56.4138 39.6822 -56.4138 532.323 117.766 42.0295 124.644 -1183.58 GPRESSAVG: 2344700 721.695 -50.581 42.555 -45.6455 523.867 127.369 48.7727 125.6 -1170.6 ENERGY: 2344700 6376.0243 12381.3123 5060.5787 250.3153 -113635.1679 1312.4189 0.3374 0.0000 35245.2002 -53008.9807 308.7965 -88254.1809 -52824.1122 308.5881 -12439.8910 -222.0194 455646.3610 25.4148 24.9884 SMD 2344800 -18.2423 -6.04851 -17.9323 0 0 -47.8432 PRESSURE: 2344800 -11862.6 -15.3732 256.745 -15.3732 -11730.9 60.4278 263.321 55.6518 -12995.5 GPRESSURE: 2344800 523.608 10.6623 233.592 8.11685 455.196 -0.121523 137.725 -88.626 -1054.51 PRESSAVG: 2344800 610.147 -11.6291 70.8737 -11.6291 522.099 83.8448 77.4838 85.6194 -1146.16 GPRESSAVG: 2344800 614.506 -14.8821 62.7933 -16.1041 518.895 75.3193 88.3509 96.9525 -1149.86 ENERGY: 2344800 6382.0668 12213.3077 5011.5604 244.8716 -113583.0491 1291.8175 0.5368 0.0000 35386.3113 -53052.5770 310.0329 -88438.8883 -52870.2791 309.3285 -12196.3377 -25.2341 455821.3679 -4.6392 -5.4866 SMD 2344900 -18.3157 -6.00328 -17.7606 0 0 -107.827 PRESSURE: 2344900 -11707 -151.688 459.316 -151.688 -11987.7 351.002 464.365 340.618 -13079.4 GPRESSURE: 2344900 481.589 96.0486 567.664 -168.25 367.322 350.84 134.478 140.617 -1081.97 PRESSAVG: 2344900 669.353 -20.0751 51.997 -20.0751 519.379 40.4996 59.5348 34.7444 -1154.04 GPRESSAVG: 2344900 667.548 -15.6441 63.8738 -27.448 522.541 40.0806 52.8437 24.3645 -1157.05 ENERGY: 2344900 6372.9852 12231.7797 5048.3941 248.0432 -113366.6604 1172.0490 1.5005 0.0000 35189.2503 -53102.6585 308.3063 -88291.9088 -52915.1432 308.7450 -12258.0740 -77.6865 455849.0101 11.5642 11.0131 SMD 2345000 -17.5722 -5.56425 -17.5341 0 0 -186.879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2345000 -11053.9 -317.486 365.134 -317.486 -11717.3 300.025 365.132 291.531 -13131.3 GPRESSURE: 2345000 1002.79 -145.348 273.054 22.1244 807.096 38.8307 243.702 -81.6562 -997.743 PRESSAVG: 2345000 631.505 -97.2593 70.5432 -97.2593 417.939 134.914 74.1675 124.185 -1162.68 GPRESSAVG: 2345000 636.146 -98.3001 67.9624 -87.7546 425.023 138.748 74.189 117.129 -1166.53 TIMING: 2345000 CPU: 24905.5, 0.0228212/step Wall: 24905.5, 0.0228212/step, 31.1509 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2345000 6412.5241 12354.5204 5059.7788 244.8220 -113800.3790 1400.2554 2.8705 0.0000 35262.2991 -53063.3087 308.9463 -88325.6078 -52881.4100 309.0666 -11967.4824 270.7145 455417.2824 -37.7451 -35.1214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2345000 WRITING COORDINATES TO DCD FILE AT STEP 2345000 WRITING COORDINATES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART VELOCITIES SMD 2345100 -17.9995 -5.61815 -17.478 0 0 -206.685 PRESSURE: 2345100 -12110.5 -18.6544 87.3209 -18.6544 -12480.4 95.6382 86.9899 83.6511 -13973.4 GPRESSURE: 2345100 343.968 39.3807 -16.2399 8.05249 172.989 -108.004 -90.8243 -89.1065 -1688.31 PRESSAVG: 2345100 763.167 -16.9898 93.474 -16.9898 487.234 27.0134 93.0023 15.9661 -1198.67 GPRESSAVG: 2345100 766.961 -19.1183 79.73 -28.8643 485.371 25.5386 97.7656 23.1048 -1200.69 ENERGY: 2345100 6407.0640 12255.1845 5083.2580 242.8069 -113572.9761 1159.4663 2.0515 0.0000 35269.5650 -53153.5801 309.0100 -88423.1451 -52964.1862 310.0886 -12854.7873 -390.4522 456027.2619 17.2431 17.2149 SMD 2345200 -18.3804 -5.69335 -17.655 0 0 -145.549 PRESSURE: 2345200 -11613.9 -167.821 31.2577 -167.821 -11934.6 150.976 40.464 149.149 -13547.4 GPRESSURE: 2345200 1014.08 -177.991 11.0421 54.0435 460.404 -77.4854 -109.801 -29.2102 -1109.09 PRESSAVG: 2345200 791.714 -24.081 109.217 -24.081 472.035 102.939 112.418 96.9932 -1330.31 GPRESSAVG: 2345200 791.435 -26.3375 108.43 -14.9055 465.388 104.174 114.989 101.445 -1327.02 ENERGY: 2345200 6428.9316 12296.9781 5089.7752 266.6954 -113651.4842 1357.1325 1.9588 0.0000 35204.1129 -53005.8997 308.4365 -88210.0126 -52824.4606 309.0596 -12365.3015 121.7979 455423.9161 -22.1862 -23.3975 SMD 2345300 -17.8565 -4.8657 -18.3603 0 -0 99.1094 PRESSURE: 2345300 -11449.3 342.263 192.579 342.263 -12302.6 298.778 196.393 301.247 -13531.8 GPRESSURE: 2345300 623.763 176.586 67.3567 288.692 30.8041 172.744 0.210319 69.4238 -1548.48 PRESSAVG: 2345300 783.863 -2.83615 75.7974 -2.83615 562.984 148.629 75.6968 156.906 -1255.86 GPRESSAVG: 2345300 769.937 -1.73196 80.0247 -11.1895 571.976 156.414 68.89 154.659 -1259.21 ENERGY: 2345300 6428.4900 12371.0149 5031.7383 253.6570 -113303.0604 1126.8908 0.8736 0.0000 35206.8615 -52883.5341 308.4606 -88090.3957 -52701.6148 310.3346 -12427.9028 -297.9721 455336.6876 30.3287 27.5690 SMD 2345400 -18.1864 -5.12576 -18.1078 0 -0 11.0617 PRESSURE: 2345400 -11363.8 -24.057 -31.5849 -24.057 -11999.4 -21.835 -0.822371 -44.5925 -13819.6 GPRESSURE: 2345400 640.039 -107.243 -78.442 -200.325 53.926 37.8234 -75.4702 45.3602 -1814.3 PRESSAVG: 2345400 876.486 60.0638 60.4665 60.0638 430.86 55.019 66.675 51.5581 -1317.51 GPRESSAVG: 2345400 878.675 56.4535 59.2988 68.8069 427.465 51.3929 67.5761 46.9856 -1314.53 ENERGY: 2345400 6341.2279 12391.6570 5083.0579 260.4374 -113212.0299 964.5637 0.8802 0.0000 35279.5181 -52890.6878 309.0972 -88170.2059 -52703.1065 309.8394 -12394.2758 -373.4454 455918.6202 -3.3875 -2.7952 SMD 2345500 -17.8339 -5.75426 -17.5236 0 0 -192.246 PRESSURE: 2345500 -11132.6 151.431 306.008 151.431 -11413.8 -50.0722 306.734 -60.0078 -12955.4 GPRESSURE: 2345500 908.568 -26.409 165.329 59.1413 820.228 33.6775 -27.6577 95.4968 -990.818 PRESSAVG: 2345500 855.545 72.0396 -85.3119 72.0396 490.14 65.1363 -77.4521 54.7494 -1197.38 GPRESSAVG: 2345500 862.698 77.3046 -72.0976 68.1528 490.549 66.9286 -83.8511 56.0391 -1198.74 ENERGY: 2345500 6411.0485 12242.4132 5022.5962 253.7140 -113554.8628 1265.0130 0.6392 0.0000 35407.8092 -52951.6293 310.2212 -88359.4386 -52765.9946 310.2656 -11833.9478 245.9928 456383.2730 49.4335 51.5015 SMD 2345600 -17.4951 -6.03255 -17.7366 0 0 -118.588 PRESSURE: 2345600 -11989.1 311.646 40.2379 311.646 -11936.9 27.3272 29.2411 8.28803 -13521.3 GPRESSURE: 2345600 374.101 133.435 -62.2268 309.327 307.788 -3.17533 103.344 -172.393 -1763.02 PRESSAVG: 2345600 663.519 122.772 107.08 122.772 424.278 78.45 100.2 64.6849 -1154.94 GPRESSAVG: 2345600 667.197 119.106 112.527 121.993 425.953 83.5492 96.8796 56.3874 -1154.55 ENERGY: 2345600 6385.4800 12311.1623 5040.3794 255.3022 -113500.0706 1213.5770 2.1871 0.0000 35350.8785 -52941.1042 309.7224 -88291.9826 -52754.3013 309.9657 -12482.4419 -360.3757 455835.3481 -22.3799 -20.4658 SMD 2345700 -17.0646 -6.01474 -17.9584 0 0 -41.885 PRESSURE: 2345700 -11179.3 -274.565 -358.721 -274.565 -11062 -162.845 -374.743 -181.035 -12456.2 GPRESSURE: 2345700 1160.16 -63.9651 -457.582 -343.686 1020.54 -242.492 -404.383 -263.956 -596.625 PRESSAVG: 2345700 625.271 151.594 -10.7446 151.594 542.369 80.6507 -24.6037 59.3523 -1139.74 GPRESSAVG: 2345700 622.33 151.693 -21.6418 148.569 547.216 74.0521 -11.8609 70.4383 -1137.18 ENERGY: 2345700 6273.6312 12306.2937 5074.3241 284.2452 -113696.2690 1476.1911 2.5212 0.0000 35334.4965 -52944.5660 309.5789 -88279.0625 -52753.5360 310.5467 -11565.8506 528.0241 455239.9005 9.2987 10.7895 SMD 2345800 -17.2403 -6.09992 -17.9411 0 0 -48.2433 PRESSURE: 2345800 -11895.3 -99.2227 -271.566 -99.2227 -11969.5 27.6641 -282.379 14.9627 -13853.4 GPRESSURE: 2345800 368.597 -1.04097 -171.985 -38.3869 160.294 -42.2475 -259.61 -259.067 -1620.59 PRESSAVG: 2345800 728.782 43.7304 7.67667 43.7304 436.398 55.6457 -7.55162 40.702 -1162.26 GPRESSAVG: 2345800 734.569 55.2206 12.8849 33.671 420.768 53.2845 -11.9991 37.8283 -1159.95 ENERGY: 2345800 6431.2174 12308.3888 5030.4383 276.3413 -113657.4727 1372.7640 1.6717 0.0000 35435.9760 -52800.6752 310.4680 -88236.6512 -52612.9099 310.4969 -12572.7758 -363.8994 455894.1070 0.9745 -1.5374 SMD 2345900 -17.578 -5.8365 -18.189 0 -0 37.5124 PRESSURE: 2345900 -11240 -215.007 -400.972 -215.007 -11610.6 433.032 -401.836 418.239 -13470 GPRESSURE: 2345900 874.512 -101.025 -420.263 -114.659 740.01 105.748 -228.227 245.616 -1003.81 PRESSAVG: 2345900 798.149 31.0589 -28.7299 31.0589 475.881 115.397 -33.5797 102.042 -1228.22 GPRESSAVG: 2345900 792.634 27.1937 -37.2694 37.2618 483.47 111.537 -37.4268 105.007 -1220.68 ENERGY: 2345900 6302.7058 12469.7354 5060.7570 251.4013 -113401.6595 1161.4283 2.4930 0.0000 35308.4892 -52844.6495 309.3510 -88153.1387 -52653.3631 310.0079 -12106.8611 203.5701 455975.4909 15.2702 18.4757 SMD 2346000 -17.8406 -5.36396 -18.44 0 -0 124.368 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2346000 -10943.4 44.8094 114.741 44.8094 -10943 298.125 110.947 289.916 -12896.1 GPRESSURE: 2346000 1517.26 96.295 177.003 42.2019 1461.3 70.1941 -22.0308 206.275 -541.71 PRESSAVG: 2346000 680.325 50.5088 44.731 50.5088 575.303 75.6943 42.2903 62.7339 -1293.66 GPRESSAVG: 2346000 680.183 49.0701 50.8203 58.3113 578.572 80.6342 39.3846 61.2888 -1301.21 TIMING: 2346000 CPU: 24928.5, 0.0229961/step Wall: 24928.5, 0.0229961/step, 31.3832 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2346000 6450.5510 12305.0946 5050.5105 251.0488 -113974.3181 1710.2718 1.8395 0.0000 35291.4296 -52913.5723 309.2016 -88205.0019 -52727.1976 310.0529 -11594.1831 812.2819 454761.4333 -12.6768 -14.1518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2346000 WRITING COORDINATES TO DCD FILE AT STEP 2346000 WRITING COORDINATES TO RESTART FILE AT STEP 2346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2346000 FINISHED WRITING RESTART VELOCITIES SMD 2346100 -17.7714 -5.64733 -17.6959 0 0 -134.484 PRESSURE: 2346100 -11995.8 -202.165 -112.033 -202.165 -11976.6 223.7 -110.379 209.512 -13859.5 GPRESSURE: 2346100 410.088 54.492 17.4325 36.9166 294.526 321.226 -38.7686 86.4573 -1508.68 PRESSAVG: 2346100 624.432 17.9066 62.9144 17.9066 605.442 71.2685 62.9551 60.0953 -1202.65 GPRESSAVG: 2346100 626.774 10.4348 48.3491 24.1828 608.05 67.3184 72.9308 61.0815 -1200.4 ENERGY: 2346100 6513.1893 12410.2870 5066.7945 271.2085 -113280.2252 1051.5903 2.1410 0.0000 34913.2823 -53051.7323 305.8885 -87965.0147 -52874.5097 309.2411 -12610.6481 -268.0210 457313.6490 9.0734 11.4754 SMD 2346200 -17.86 -5.74413 -17.4351 0 0 -225.439 PRESSURE: 2346200 -11366.5 -31.8528 236.788 -31.8528 -11454.7 231.609 240.34 219.635 -12601.1 GPRESSURE: 2346200 945.419 60.1597 382.267 -3.20992 945.966 221.865 332.106 57.0829 -282.002 PRESSAVG: 2346200 697.906 74.0486 128.867 74.0486 514.211 123.821 133.464 111.617 -1207.61 GPRESSAVG: 2346200 704.171 78.6949 138.828 65.938 502.759 122.835 131.54 109.166 -1221.49 ENERGY: 2346200 6305.3766 12334.1226 5028.8882 232.1291 -113751.9190 1442.8410 1.9644 0.0000 35351.0800 -53055.5172 309.7242 -88406.5972 -52871.1264 308.9026 -11807.4315 536.4611 454439.2284 1.5023 -4.8520 SMD 2346300 -17.6534 -5.90041 -17.3932 0 0 -240.343 PRESSURE: 2346300 -12093.1 -118.031 -210.56 -118.031 -11967.6 237.279 -202.428 226.66 -13747.4 GPRESSURE: 2346300 111.562 120.717 -104.263 33.3967 216.498 64.4754 -56.3776 225.134 -1556.15 PRESSAVG: 2346300 689.663 -61.9111 -13.3693 -61.9111 559.035 118.743 -6.38181 105.458 -1162.87 GPRESSAVG: 2346300 669.787 -64.6019 -3.77751 -60.8391 561.533 120.162 -6.94449 109.53 -1157.92 ENERGY: 2346300 6423.5423 12268.5528 5017.7059 252.3388 -113225.8344 998.2203 2.1369 0.0000 35166.6110 -53096.7263 308.1080 -88263.3373 -52910.1800 309.8626 -12602.6931 -409.3619 456828.7329 28.6078 24.4652 SMD 2346400 -17.6588 -6.03854 -18.0109 0 0 -26.0934 PRESSURE: 2346400 -11065.7 -208.153 282.351 -208.153 -10916.3 -194.457 286.451 -202.851 -13114.9 GPRESSURE: 2346400 1072.87 -53.3506 145.229 47.1282 1161.5 -326.593 207.122 -303.343 -922.044 PRESSAVG: 2346400 603.916 -46.1404 62.1764 -46.1404 530.014 70.5193 70.8355 62.3653 -1241.12 GPRESSAVG: 2346400 607.678 -40.9222 57.4663 -50.082 527.337 73.9422 67.2284 51.1441 -1234.39 ENERGY: 2346400 6322.3375 12272.5762 5039.0621 241.6581 -113424.1473 1487.9294 1.6860 0.0000 35005.9451 -53052.9528 306.7003 -88058.8979 -52876.7449 308.3661 -11698.9402 437.4391 455698.0505 -35.7296 -33.1247 SMD 2346500 -17.4719 -5.8377 -17.9361 0 0 -52.4136 PRESSURE: 2346500 -12038.2 20.0228 -154.161 20.0228 -11615.8 -155.998 -151.598 -173.297 -13748.4 GPRESSURE: 2346500 101.121 291.15 -51.4783 51.9458 457.933 -188.987 -29.7657 -110.523 -1687.92 PRESSAVG: 2346500 670.6 -69.2536 -2.80553 -69.2536 573.905 24.4758 -0.683049 10.0157 -1259.78 GPRESSAVG: 2346500 669.105 -71.2464 -1.62599 -61.8532 578.908 21.0549 3.12437 22.1689 -1260.94 ENERGY: 2346500 6308.9414 12240.1155 4994.1752 247.4212 -113254.9946 1116.6396 1.4791 0.0000 35292.1661 -53054.0564 309.2080 -88346.2225 -52868.6196 308.4226 -12467.4450 -376.2894 457169.6474 -5.0904 -4.3086 SMD 2346600 -17.7004 -5.84501 -17.1853 0 0 -313.576 PRESSURE: 2346600 -11600.8 -241.721 263.305 -241.721 -11431.4 569.623 276.339 557.722 -13404.9 GPRESSURE: 2346600 476.039 -227.049 137.628 -178.235 710.859 179.806 257.37 146.139 -1192.57 PRESSAVG: 2346600 546.828 -10.6249 17.5239 -10.6249 659.563 27.7439 26.4629 13.7583 -1134.91 GPRESSAVG: 2346600 548.049 -10.107 9.16493 -10.1461 664.433 42.2842 34.0587 9.59578 -1137.14 ENERGY: 2346600 6484.9515 12216.8232 4979.7666 260.6531 -113486.4531 1334.6650 1.3747 0.0000 35083.3954 -53124.8234 307.3789 -88208.2189 -52948.1726 308.8356 -12145.7241 -1.8906 457043.0453 23.8258 25.1137 SMD 2346700 -17.6829 -6.0898 -17.2511 0 0 -291.086 PRESSURE: 2346700 -11805 -37.1121 -108.517 -37.1121 -11682.9 310.332 -93.2235 302.467 -13457.8 GPRESSURE: 2346700 466.689 6.357 -195.781 18.8815 437.119 93.6031 -164.921 106.155 -1428.09 PRESSAVG: 2346700 546.072 -3.27228 -57.4568 -3.27228 681.989 137.997 -41.4998 129.746 -1158.57 GPRESSAVG: 2346700 551.064 10.3191 -50.9356 -17.3261 675.915 127.572 -52.3192 131.63 -1162.23 ENERGY: 2346700 6388.0611 12198.4351 4998.7856 244.6992 -113332.2479 1070.4440 2.9908 0.0000 35325.9649 -53102.8672 309.5041 -88428.8321 -52918.6012 308.7732 -12315.2299 -174.7619 456037.8417 23.1627 21.5831 SMD 2346800 -17.1114 -5.99603 -17.4927 0 0 -207.5 PRESSURE: 2346800 -11350.8 -227.817 -429.189 -227.817 -11149 -159.674 -409.786 -167.063 -12904.3 GPRESSURE: 2346800 761.683 -237.523 -322.879 -170.3 822.418 -166.775 -329.863 -112.278 -998.32 PRESSAVG: 2346800 601.549 -57.5306 -54.1168 -57.5306 634.448 -14.0165 -35.9996 -22.1502 -1253.29 GPRESSAVG: 2346800 603.133 -70.1254 -48.7904 -51.0338 635.051 -11.4896 -27.9284 -20.9917 -1246.53 ENERGY: 2346800 6293.8293 12281.5180 5051.6249 250.0069 -113662.2399 1322.2272 2.9734 0.0000 35380.1171 -53079.9432 309.9786 -88460.0603 -52897.8589 309.0678 -11801.3667 195.2604 454965.6962 -5.7648 -2.7816 SMD 2346900 -16.7395 -6.06267 -17.4968 0 0 -206.435 PRESSURE: 2346900 -11563.9 -140.513 10.6357 -140.513 -11676.4 -24.4341 22.2616 -25.0474 -13168.1 GPRESSURE: 2346900 690.733 134.969 -139.209 -233.235 419.299 -21.3061 -138.55 81.9378 -1194.56 PRESSAVG: 2346900 597.816 -58.6564 31.5478 -58.6564 567.776 57.7169 45.3054 51.5014 -1122.62 GPRESSAVG: 2346900 597.396 -59.1697 29.1392 -62.0915 573.114 63.2111 45.4549 60.8768 -1129.92 ENERGY: 2346900 6313.2632 12223.5009 5015.9131 240.2620 -113380.2072 1248.5066 1.1560 0.0000 35220.1602 -53117.4454 308.5771 -88337.6056 -52930.3977 309.6454 -12136.1315 -28.1748 454698.0739 14.3234 13.5284 SMD 2347000 -16.6726 -6.15034 -17.7083 0 0 -133.28 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2347000 -11566.8 -92.6255 102.016 -92.6255 -10961.2 -43.2833 106.44 -39.0129 -13216.9 GPRESSURE: 2347000 744.685 -19.0223 186.186 -49.07 1403.41 -40.5206 -17.2099 -48.2339 -896.338 PRESSAVG: 2347000 630.422 -47.6974 -75.9394 -47.6974 566.592 3.18471 -69.7725 -0.122371 -1213.53 GPRESSAVG: 2347000 625.628 -45.7232 -79.0781 -38.1156 566.853 -8.00351 -69.5523 2.77611 -1208.84 TIMING: 2347000 CPU: 24951.5, 0.023048/step Wall: 24951.5, 0.023048/step, 31.4477 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2347000 6351.1512 12245.2949 5036.7613 253.1016 -113668.4106 1440.5274 1.0245 0.0000 35225.6525 -53114.8972 308.6253 -88340.5497 -52929.7528 309.1578 -11914.9559 417.2510 454077.0766 -5.5037 -5.4526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2347000 WRITING COORDINATES TO DCD FILE AT STEP 2347000 WRITING COORDINATES TO RESTART FILE AT STEP 2347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2347000 FINISHED WRITING RESTART VELOCITIES SMD 2347100 -16.9461 -6.25169 -18.1768 0 -0 29.0949 PRESSURE: 2347100 -11216 -319.644 128.301 -319.644 -11583.7 -368.997 136.41 -361.177 -13475.7 GPRESSURE: 2347100 914.149 -256.953 15.2018 -219.385 663.736 -263.054 138.665 -400.292 -1491.12 PRESSAVG: 2347100 733.373 -121.059 84.3029 -121.059 550.912 48.2835 91.3771 53.205 -1288.61 GPRESSAVG: 2347100 731.96 -115.099 86.2227 -120.012 553.016 56.7338 82.1085 38.2447 -1297.94 ENERGY: 2347100 6482.9890 12227.8339 5027.5422 239.7961 -113269.3963 1243.1092 1.2067 0.0000 34998.4292 -53048.4900 306.6345 -88046.9193 -52871.8689 308.5743 -12091.8217 28.9207 454704.3380 -1.4405 -4.3197 SMD 2347200 -17.0927 -6.16862 -17.793 0 0 -104.57 PRESSURE: 2347200 -11330.1 -192.232 -155 -192.232 -11898.5 -123.836 -144.957 -122.72 -13786.9 GPRESSURE: 2347200 730.246 -71.7895 0.372981 101.852 488.86 -0.0320765 38.1087 -162.849 -1495.48 PRESSAVG: 2347200 757.486 -72.9165 -15.6805 -72.9165 510.658 -44.4413 -7.2399 -42.6141 -1259.73 GPRESSAVG: 2347200 763.579 -75.3452 -18.931 -78.7639 506.278 -41.973 1.38174 -42.157 -1249.03 ENERGY: 2347200 6285.2375 12142.1556 5035.9416 249.8592 -113366.2571 1183.3764 1.6363 0.0000 35295.0147 -53173.0358 309.2330 -88468.0504 -52983.6997 308.5263 -12338.5073 -92.1253 454293.9792 2.8040 6.9420 LDB: ============= START OF LOAD BALANCING ============== 24963.7 LDB: ============== END OF LOAD BALANCING =============== 24963.7 SMD 2347300 -17.3477 -6.07345 -17.5206 0 0 -199.557 PRESSURE: 2347300 -11517.7 -34.7107 -44.6386 -34.7107 -11664.5 -294.3 -39.0926 -290.677 -12548.4 GPRESSURE: 2347300 629.605 -15.9736 -55.365 59.7407 820.569 -42.3237 64.929 -23.7968 -660.955 PRESSAVG: 2347300 649.778 -28.7326 -70.6956 -28.7326 521.168 -57.3425 -63.0114 -55.4805 -1302.4 GPRESSAVG: 2347300 651.135 -23.8736 -55.9361 -31.9184 525.158 -59.3419 -64.4406 -44.4974 -1302.85 ENERGY: 2347300 6199.7867 12229.9445 5044.9859 241.0958 -113400.6621 1171.3089 1.6030 0.0000 35320.6488 -53191.2884 309.4576 -88511.9372 -53005.2134 308.7780 -11910.2051 263.0730 454361.0274 -43.8196 -42.1860 LDB: ============= START OF LOAD BALANCING ============== 24966 LDB: TIME 24966 LOAD: AVG 1.50256 MAX 1.53457 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22153 LDB: TIME 24966 LOAD: AVG 1.50256 MAX 1.53457 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22153 LDB: ============== END OF LOAD BALANCING =============== 24966 SMD 2347400 -17.4197 -6.01677 -18.1011 0 -0 1.76041 PRESSURE: 2347400 -11696 6.72792 -3.68384 6.72792 -11692.5 -153.909 1.06971 -146.419 -13277.7 GPRESSURE: 2347400 621.857 -33.7853 75.5493 -47.3859 518.632 -27.5524 -39.0749 38.7795 -1224.12 PRESSAVG: 2347400 599.667 -17.3738 49.8954 -17.3738 532.468 -35.0542 54.0909 -31.0223 -1150.65 GPRESSAVG: 2347400 595.654 -20.6889 36.0904 -25.6665 528.81 -39.2476 50.6924 -33.0731 -1147.97 ENERGY: 2347400 6351.0369 12271.8618 5063.4505 256.1952 -113402.3063 1160.8521 1.7383 0.0000 35111.2548 -53185.9167 307.6230 -88297.1716 -53003.5890 308.3983 -12222.0435 -27.8762 455923.7921 -6.1728 -7.8341 SMD 2347500 -17.5329 -5.78584 -18.2168 0 -0 41.6057 PRESSURE: 2347500 -12060.4 -184.972 -128.188 -184.972 -11458.9 -230.607 -121.995 -218.585 -13370.8 GPRESSURE: 2347500 373.824 -86.1264 -53.1818 -147.24 872.992 -112.225 -22.8372 -74.514 -1183.27 PRESSAVG: 2347500 690.5 39.3594 -21.3807 39.3594 548.053 -53.6801 -15.4944 -45.7794 -1119.3 GPRESSAVG: 2347500 693.081 23.2911 -26.3312 55.7454 555.079 -55.9861 -14.4116 -47.9928 -1122.88 ENERGY: 2347500 6316.0613 12172.8281 5038.2343 243.7232 -113451.2820 1273.9117 1.7403 0.0000 35252.7050 -53152.0782 308.8623 -88404.7831 -52970.3682 308.5888 -12296.6819 21.1826 455995.2243 39.7517 41.7614 SMD 2347600 -17.5051 -5.45822 -17.1884 0 0 -315.989 PRESSURE: 2347600 -11616.4 161.467 119.685 161.467 -11601.2 45.5587 132.54 52.9971 -13342.3 GPRESSURE: 2347600 601.167 87.3521 140.415 117.46 487.94 -36.9297 -0.967978 45.9225 -1166.54 PRESSAVG: 2347600 533.997 26.3242 0.33733 26.3242 508.466 36.728 10.0897 44.6299 -1061.17 GPRESSAVG: 2347600 534.969 39.0983 11.3712 26.1352 501.089 41.4948 22.99 28.3149 -1065.07 ENERGY: 2347600 6291.9979 12209.2686 5053.0906 249.8045 -113717.2596 1432.4138 1.6033 0.0000 35309.6857 -53169.3952 309.3615 -88479.0809 -52986.9159 308.6970 -12186.6407 -25.8111 456863.1505 -6.2350 -9.6714 SMD 2347700 -17.6458 -5.53837 -17.4151 0 0 -237.579 PRESSURE: 2347700 -11712.1 -60.623 -20.4164 -60.623 -11404.8 -66.3177 -1.30845 -62.0015 -13332.7 GPRESSURE: 2347700 676.37 65.1958 95.611 3.04249 555.635 93.8299 -24.4613 -13.7181 -1118.53 PRESSAVG: 2347700 642.982 15.0989 4.82279 15.0989 493.246 -7.99889 23.6331 -0.667266 -1197.65 GPRESSAVG: 2347700 643.219 15.5368 -3.47864 15.5697 495.373 -9.46137 14.4088 17.4194 -1197.75 ENERGY: 2347700 6381.5834 12302.0932 4986.3913 247.5115 -113670.9598 1512.1056 1.6260 0.0000 35168.3407 -53071.3080 308.1231 -88239.6487 -52891.3407 309.0814 -12149.8764 37.8233 456165.5646 -20.4746 -19.7189 SMD 2347800 -17.9405 -5.50065 -18.0856 0 0 -4.99227 PRESSURE: 2347800 -11691.7 396.746 34.4853 396.746 -12314 -173.248 41.147 -168.092 -12955.9 GPRESSURE: 2347800 871.301 340.727 70.8625 338.996 8.3703 -63.372 89.1098 -208.602 -723.159 PRESSAVG: 2347800 679.362 89.2251 13.4011 89.2251 465.962 -18.7343 23.382 -11.8065 -1101.78 GPRESSAVG: 2347800 672.589 80.7843 14.4068 84.7786 478.056 -13.0912 17.2008 -9.44179 -1100.07 ENERGY: 2347800 6367.9422 12217.1981 4991.6907 252.8073 -113635.8927 1410.5518 0.9059 0.0000 35383.4223 -53011.3743 310.0075 -88394.7966 -52825.4370 309.3433 -12320.5285 52.1708 455301.6717 14.5154 16.8600 SMD 2347900 -17.7784 -5.22956 -17.946 0 0 -53.8304 PRESSURE: 2347900 -11809.4 -13.6321 63.7431 -13.6321 -12249.4 150.066 72.1484 152.893 -12962.9 GPRESSURE: 2347900 673.215 80.7704 75.6018 139.979 404.989 11.8768 239.044 180.214 -729.076 PRESSAVG: 2347900 798.852 104.593 -28.3944 104.593 331.973 -10.4092 -20.2582 -10.6338 -1157.22 GPRESSAVG: 2347900 803.06 103.212 -41.0798 102.621 330.171 -22.4622 -16.911 -9.27069 -1162.64 ENERGY: 2347900 6397.4394 12315.8334 5014.5395 248.1077 -113854.1292 1400.3399 1.0776 0.0000 35336.9124 -53139.8792 309.6000 -88476.7916 -52948.5933 310.1315 -12340.5981 116.3760 455395.0356 -8.7994 -9.8015 SMD 2348000 -17.9852 -5.66314 -18.201 0 -0 34.3827 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2348000 -12245.6 -74.3533 -179.418 -74.3533 -12316.4 -214.914 -177.629 -211.617 -13430.7 GPRESSURE: 2348000 -46.534 -158.007 -84.3974 91.2116 391.894 -112.761 -17.4951 -289.661 -1255.01 PRESSAVG: 2348000 730.834 -15.4139 -17.1397 -15.4139 471.803 53.7221 -13.5082 57.4141 -1128.85 GPRESSAVG: 2348000 719.08 -6.89027 -7.19744 -19.1697 468.308 63.4818 -7.39716 48.8517 -1125.23 TIMING: 2348000 CPU: 24974.4, 0.0229272/step Wall: 24974.4, 0.0229272/step, 31.2765 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2348000 6326.6732 12268.7684 5031.2203 246.5906 -113205.7126 926.4596 0.8728 0.0000 35170.6814 -53234.4463 308.1436 -88405.1277 -53044.6281 308.6599 -12664.1995 -303.2153 456092.3255 24.5962 20.7196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2348000 WRITING COORDINATES TO DCD FILE AT STEP 2348000 WRITING COORDINATES TO RESTART FILE AT STEP 2348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2348000 FINISHED WRITING RESTART VELOCITIES SMD 2348100 -17.8758 -6.05361 -17.7592 0 0 -119.424 PRESSURE: 2348100 -11387.4 68.0944 -110.001 68.0944 -11736.9 141.292 -103.777 149.803 -13092.5 GPRESSURE: 2348100 693.83 66.323 -88.8624 125.035 758.316 175.855 -110.064 95.7498 -955.712 PRESSAVG: 2348100 594.114 33.3436 -55.6165 33.3436 551.685 -57.4334 -54.1665 -53.0717 -1172 GPRESSAVG: 2348100 592.763 24.8024 -60.0583 39.6895 554.595 -64.6633 -55.5086 -56.2997 -1170.43 ENERGY: 2348100 6310.1722 12211.6580 5067.0943 251.6785 -113812.0984 1424.6255 0.7708 0.0000 35218.0564 -53328.0427 308.5587 -88546.0991 -53142.3446 308.1346 -12072.2652 165.4780 454222.3739 -8.7349 -7.6920 SMD 2348200 -17.3465 -6.31733 -17.3445 0 0 -263.857 PRESSURE: 2348200 -11585.4 -18.4238 193.78 -18.4238 -12165.3 127.244 205.937 137.181 -12901.9 GPRESSURE: 2348200 707.545 9.40786 42.0286 -128.219 361.371 179.442 69.9319 180.765 -1015.72 PRESSAVG: 2348200 577.346 66.5154 4.59421 66.5154 572.182 26.3266 13.6873 38.4054 -1163.54 GPRESSAVG: 2348200 588.14 69.7781 16.251 63.9373 556.18 37.9008 7.01362 36.5739 -1162.14 ENERGY: 2348200 6353.2454 12177.4405 5060.4127 257.1342 -113638.9448 1207.3405 0.9128 0.0000 35174.9905 -53407.4680 308.1814 -88582.4585 -53218.6147 308.5944 -12217.5346 17.7315 455385.1965 -4.6713 -5.9401 SMD 2348300 -17.0891 -5.8106 -17.6377 0 0 -162.333 PRESSURE: 2348300 -11279.1 27.1312 123.746 27.1312 -11816 48.5249 129.286 53.0341 -13479.6 GPRESSURE: 2348300 650.889 -198.671 -41.4555 -40.3822 530.918 148.893 -26.1903 32.206 -1275.33 PRESSAVG: 2348300 619.038 48.968 53.9732 48.968 515.515 -57.8991 65.1822 -52.9881 -1113.49 GPRESSAVG: 2348300 615.656 48.0773 55.9448 59.6079 520.614 -65.35 75.6928 -37.689 -1121.93 ENERGY: 2348300 6326.7126 12135.6827 5015.7517 237.6217 -113853.6216 1364.2871 0.2057 0.0000 35298.6586 -53474.7014 309.2649 -88773.3601 -53289.9270 307.9546 -12191.5774 -31.1725 455773.0397 7.0217 4.7801 SMD 2348400 -16.5581 -5.89384 -18.0187 0 0 -30.3371 PRESSURE: 2348400 -10918.2 -99.8298 -123.567 -99.8298 -12270.4 -134.903 -116.216 -133.881 -13088.8 GPRESSURE: 2348400 1027.72 -161.225 43.6743 -206.701 297.658 21.224 -216.653 51.1936 -1142.93 PRESSAVG: 2348400 739.531 63.5741 70.7271 63.5741 462.375 -18.2386 77.8113 -16.8821 -1148.16 GPRESSAVG: 2348400 744.907 71.3537 73.3916 53.1422 463.007 -21.3011 77.2272 -17.9914 -1143.73 ENERGY: 2348400 6383.7885 12211.3741 5035.4256 255.3821 -113819.8604 1376.2018 0.3366 0.0000 35186.3271 -53371.0245 308.2807 -88557.3516 -53178.5452 308.7620 -12092.4734 60.8163 455558.8421 17.9161 21.3944 SMD 2348500 -16.9706 -6.22944 -17.8104 0 0 -103.042 PRESSURE: 2348500 -11588.9 255.067 -221.361 255.067 -11663.3 99.524 -218.11 104.146 -13423.8 GPRESSURE: 2348500 486.437 138.31 -57.377 132.153 506.786 43.3907 -112.087 -82.1813 -1303.96 PRESSAVG: 2348500 609.396 -65.103 81.2953 -65.103 474.325 -126.106 85.4995 -120.37 -1108.57 GPRESSAVG: 2348500 608.316 -59.1377 75.7774 -62.6313 477.644 -116.6 80.0932 -134.477 -1104.11 ENERGY: 2348500 6406.3496 12336.5076 5026.9540 251.7869 -113825.7186 1404.3037 0.8977 0.0000 35002.2585 -53396.6606 306.6680 -88398.9191 -53216.8053 308.2376 -12225.3476 -103.5794 455681.8771 -8.2811 -6.0513 SMD 2348600 -16.3176 -6.30534 -18.3275 0 -0 76.262 PRESSURE: 2348600 -12467 282.261 211.008 282.261 -11877.4 -71.5957 206.515 -69.9999 -13257.3 GPRESSURE: 2348600 -123.035 123.063 236.569 -135.144 193.219 -201.677 295.007 -76.5202 -1343.86 PRESSAVG: 2348600 630.491 16.176 -9.2298 16.176 529.002 -10.2893 -8.17353 -6.22081 -1155.82 GPRESSAVG: 2348600 637.047 12.5997 -13.1729 9.6534 528.022 -13.6081 -12.9498 2.87004 -1157.1 ENERGY: 2348600 6389.4693 12320.0502 5029.8663 251.2246 -113424.6994 902.4305 1.2735 0.0000 35108.9318 -53421.4532 307.6026 -88530.3850 -53236.7566 308.0480 -12533.9083 -424.5604 456635.6079 1.2251 2.6547 SMD 2348700 -16.3412 -6.4273 -17.8987 0 0 -73.0606 PRESSURE: 2348700 -11462.2 17.4222 -68.0858 17.4222 -11922 11.0588 -71.1143 14.8403 -13269.3 GPRESSURE: 2348700 1069.61 -242.289 -19.9148 -199.154 428.35 56.416 54.5623 -92.1074 -1042.7 PRESSAVG: 2348700 598.954 -47.4131 -19.8119 -47.4131 541.692 -5.7196 -25.5703 -4.2825 -1140.94 GPRESSAVG: 2348700 598.625 -53.8191 -20.7533 -44.6412 544.556 -2.00626 -25.3133 -6.69725 -1139.16 ENERGY: 2348700 6324.5391 12327.0071 4965.2159 241.2172 -113791.0336 1350.1038 0.7397 0.0000 35158.0608 -53424.1498 308.0331 -88582.2106 -53242.8140 308.7624 -12217.8336 151.7540 455223.0027 -0.0969 1.3416 SMD 2348800 -16.6129 -6.70322 -17.5032 0 0 -210.801 PRESSURE: 2348800 -11755 294.328 -372.541 294.328 -11814.5 469.723 -369.556 473.372 -13371.6 GPRESSURE: 2348800 829.188 115.957 -209.977 147.054 531.885 269.249 -189.633 156.822 -1204.1 PRESSAVG: 2348800 638.197 34.7079 -22.8971 34.7079 479.475 71.4667 -20.2265 75.7488 -1176.13 GPRESSAVG: 2348800 634.467 28.696 -13.3257 38.6188 474.609 66.964 -17.5988 75.9964 -1167.23 ENERGY: 2348800 6287.0130 12326.6237 4975.3630 258.2984 -113514.7374 1230.6039 0.4982 0.0000 35001.2709 -53435.0662 306.6594 -88436.3371 -53255.7190 308.2925 -12313.6822 52.3254 455645.1209 -19.4848 -19.3857 SMD 2348900 -16.5926 -6.44006 -17.8532 0 0 -89.5542 PRESSURE: 2348900 -11783.7 49.2796 -5.71203 49.2796 -12313.7 456.903 0.0166573 435.909 -13341.2 GPRESSURE: 2348900 630.309 20.4221 46.5391 131.408 265.048 134.804 69.4672 187.318 -1195.74 PRESSAVG: 2348900 637.407 14.7778 -13.3757 14.7778 485.177 139.406 -8.66928 134.712 -1111.92 GPRESSAVG: 2348900 630.39 27.8931 -17.9199 16.279 490.296 137.617 -6.47074 135.669 -1122.88 ENERGY: 2348900 6366.7765 12193.9277 5043.3165 237.8957 -113457.8471 1054.5423 2.0297 0.0000 35094.2377 -53465.1208 307.4739 -88559.3586 -53283.7822 307.9793 -12479.5303 -100.1273 455322.8620 3.5540 -0.7298 SMD 2349000 -16.8402 -6.27013 -17.9499 0 0 -56.3189 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2349000 -11796.6 216.927 -65.5194 216.927 -12265.4 -251.242 -66.9462 -262.94 -13545.8 GPRESSURE: 2349000 695.135 2.49884 -45.7008 16.4136 309.817 -164.819 -109.847 -84.4806 -1373.2 PRESSAVG: 2349000 706.147 129.293 -92.5064 129.293 469.689 109.039 -88.1568 96.3226 -1204.65 GPRESSAVG: 2349000 704.052 120.417 -92.3733 114.932 472.959 106.209 -95.7751 99.2993 -1207.45 TIMING: 2349000 CPU: 24997.3, 0.0228948/step Wall: 24997.3, 0.0228948/step, 31.226 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2349000 6430.7402 12263.2858 5030.8708 231.7829 -113566.7068 1141.4442 1.5886 0.0000 35115.6033 -53351.3910 307.6611 -88466.9943 -53165.7561 307.9048 -12535.9304 -122.7483 456407.7955 -9.6051 -10.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2349000 WRITING COORDINATES TO DCD FILE AT STEP 2349000 WRITING COORDINATES TO RESTART FILE AT STEP 2349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2349000 FINISHED WRITING RESTART VELOCITIES SMD 2349100 -16.6614 -6.20221 -18.2166 0 -0 35.9928 PRESSURE: 2349100 -11327.9 318.076 142.638 318.076 -11470.4 -462.074 138.79 -465.924 -12735.7 GPRESSURE: 2349100 881.784 4.14674 16.6513 247.206 898.909 -366.144 -3.58602 -401.896 -607.699 PRESSAVG: 2349100 601.352 12.9986 -41.1174 12.9986 506.546 23.5517 -48.0818 14.7002 -1131.51 GPRESSAVG: 2349100 598.934 8.02313 -35.9862 17.565 500.233 18.7408 -51.5439 19.32 -1126.73 ENERGY: 2349100 6354.6994 12355.7252 5032.3154 267.8515 -113901.8536 1442.8198 2.3696 0.0000 35080.7977 -53365.2751 307.3561 -88446.0728 -53181.3498 308.2952 -11844.6689 390.9980 455291.3884 -7.8705 -9.1870 SMD 2349200 -16.3957 -6.34397 -18.3165 0 -0 70.339 PRESSURE: 2349200 -11465.1 27.7902 -49.2973 27.7902 -11753.1 120.827 -50.9831 120.218 -12900.1 GPRESSURE: 2349200 532.09 -67.7782 -178.147 -5.55447 563.73 -32.4567 99.2659 69.9708 -931.098 PRESSAVG: 2349200 625.762 0.475293 -91.3595 0.475293 620.217 -30.6955 -95.8673 -31.5559 -1234.89 GPRESSAVG: 2349200 630.709 7.99748 -102.679 2.37665 615.141 -21.3268 -81.8253 -52.3065 -1244.16 ENERGY: 2349200 6246.8151 12304.1119 4988.7630 255.3107 -113584.8547 1333.6672 1.0243 0.0000 35149.0236 -53306.1390 307.9539 -88455.1626 -53122.6550 308.6242 -12039.4491 54.9077 456010.7815 3.6962 0.5645 SMD 2349300 -15.8033 -6.37613 -17.688 0 0 -148.327 PRESSURE: 2349300 -11804.2 256.895 -211.445 256.895 -11928.8 -293.375 -211.814 -290.082 -12694.2 GPRESSURE: 2349300 241.556 -9.72697 -235.894 152.233 536.389 -180.795 -271.76 -123.18 -656.237 PRESSAVG: 2349300 511.31 98.6383 -114.636 98.6383 551.92 -4.27879 -114.482 -3.05947 -1032.43 GPRESSAVG: 2349300 520.924 92.1854 -107.765 102.614 558.59 -12.2145 -113.731 8.97141 -1029.92 ENERGY: 2349300 6330.6540 12308.5620 5009.0465 283.3728 -113799.2784 1348.6733 0.8306 0.0000 35265.4705 -53252.6686 308.9741 -88518.1392 -53062.4530 308.7986 -12142.3929 40.5695 456279.3001 10.2675 16.5327 SMD 2349400 -15.8458 -5.94338 -17.8759 0 0 -83.4234 PRESSURE: 2349400 -11754.8 105.679 20.5493 105.679 -11806.6 -88.4235 30.1238 -86.7006 -12794.2 GPRESSURE: 2349400 529.994 -103.335 82.0001 -67.8228 473.47 -124.391 112.328 -108.404 -1013.07 PRESSAVG: 2349400 504.913 32.8943 -83.3672 32.8943 463.645 -130.018 -78.7296 -128.825 -1026.61 GPRESSAVG: 2349400 508.013 36.2194 -81.9747 26.6423 455.816 -120.201 -78.3062 -129.546 -1017.51 ENERGY: 2349400 6360.7774 12400.0817 4986.2311 248.3278 -113417.4340 1068.2806 0.8638 0.0000 35103.1822 -53249.6893 307.5523 -88352.8716 -53072.0557 308.5839 -12118.5344 -3.2013 456441.4768 -19.3497 -17.8938 SMD 2349500 -15.8935 -6.11604 -18.1513 0 -0 11.904 PRESSURE: 2349500 -12356.2 63.2407 -65.48 63.2407 -12167.9 -163.434 -58.9395 -158.418 -13448.5 GPRESSURE: 2349500 106.172 -34.2773 48.8489 -107.119 166.334 -299.205 -48.1915 -15.1313 -1347.04 PRESSAVG: 2349500 526.529 65.4499 19.8826 65.4499 641.046 -163.061 26.5653 -159.836 -1058.88 GPRESSAVG: 2349500 521.491 71.6398 13.9694 71.0821 649.397 -164.716 21.5504 -154.397 -1065.29 ENERGY: 2349500 6426.3884 12281.7303 5012.4375 255.8067 -113447.8767 1191.4982 0.5465 0.0000 35014.5295 -53264.9397 306.7755 -88279.4693 -53082.4639 307.8490 -12657.5291 -358.1767 456083.0813 36.2310 35.2009 SMD 2349600 -15.6942 -5.92414 -18.2831 0 -0 57.366 PRESSURE: 2349600 -11757.9 39.9863 -279.683 39.9863 -11399 11.8433 -268.162 25.7575 -13181.9 GPRESSURE: 2349600 639.538 -29.2875 -135.14 -33.719 602.419 -126.985 -145.967 174.369 -1173.98 PRESSAVG: 2349600 542.369 -4.68077 -39.1091 -4.68077 679.367 -8.63574 -31.6702 -1.73238 -1126.57 GPRESSAVG: 2349600 545.898 -14.0396 -41.1314 -1.9302 674.606 -15.7203 -30.6003 -10.2845 -1126.43 ENERGY: 2349600 6260.4980 12290.2426 5072.3531 249.1645 -113402.6842 1194.0003 1.6273 0.0000 35064.3342 -53270.4642 307.2119 -88334.7985 -53086.0064 307.9833 -12112.9217 22.6597 456134.6835 31.7233 31.3596 SMD 2349700 -15.3823 -6.26067 -18.381 0 -0 91.0044 PRESSURE: 2349700 -11780.4 218.598 86.6094 218.598 -11569.1 -159.298 95.478 -154.53 -12574.4 GPRESSURE: 2349700 620.986 86.1591 178.7 101.359 699.122 -118.303 150.276 8.46913 -460.798 PRESSAVG: 2349700 605.754 -25.3623 56.5383 -25.3623 538.223 16.6104 69.402 25.4944 -1218.72 GPRESSAVG: 2349700 594.43 -19.4794 67.6975 -21.4198 547.976 17.7488 65.6457 32.5914 -1221.26 ENERGY: 2349700 6331.8725 12168.2613 4984.8554 260.8762 -113365.9905 1195.0231 0.8392 0.0000 35203.8922 -53220.3708 308.4346 -88424.2630 -53033.6969 308.1928 -11974.6325 286.4367 456321.9334 -24.9151 -26.2850 SMD 2349800 -15.5564 -6.06073 -18.7276 0 -0 211.085 PRESSURE: 2349800 -11708 -190.092 102.665 -190.092 -11749.8 -313.28 99.309 -309.497 -13375.8 GPRESSURE: 2349800 756.19 -183.206 82.1389 -109.734 905.582 -47.5894 57.6778 -85.2812 -1167.97 PRESSAVG: 2349800 652.651 -73.258 -26.2297 -73.258 553.68 -162.003 -24.7575 -157.7 -1195.83 GPRESSAVG: 2349800 654.169 -74.0414 -30.3044 -73.9258 543.026 -158.436 -20.721 -162.351 -1191.58 ENERGY: 2349800 6492.5642 12304.4080 4989.9376 258.9587 -113506.5834 1251.1625 0.2353 0.0000 34972.9740 -53236.3432 306.4114 -88209.3172 -53058.5867 308.4913 -12277.8710 164.6023 456175.5785 3.5010 1.8733 SMD 2349900 -15.8577 -6.15764 -18.5893 0 -0 162.702 PRESSURE: 2349900 -11738.4 89.0555 -115.505 89.0555 -11723.4 231.306 -105.233 234.956 -13888.5 GPRESSURE: 2349900 558.212 73.2707 -199.174 -9.32383 618.996 206.677 77.5681 -17.216 -1502.38 PRESSAVG: 2349900 616.386 8.32808 -41.6344 8.32808 723.923 -114.19 -40.2137 -111.663 -1275.11 GPRESSAVG: 2349900 618.272 10.5989 -42.1053 16.9841 718.365 -113.968 -45.8078 -98.8599 -1265.72 ENERGY: 2349900 6373.2795 12363.6491 4985.4572 249.7539 -113521.9771 1213.0951 1.2279 0.0000 35155.3485 -53180.1659 308.0093 -88335.5144 -52995.2841 308.3014 -12450.0881 -108.3916 455675.8192 21.7343 23.6390 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2350000 -15.7046 -6.02387 -18.492 0 -0 128.533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2350000 -11698.1 241.847 164.057 241.847 -11780.5 187.659 180.207 181.658 -14250.9 GPRESSURE: 2350000 419.165 231.563 156.077 180.213 147.083 -62.7883 25.3098 -193.306 -2140.23 PRESSAVG: 2350000 523.365 73.3453 31.1331 73.3453 689.569 14.9865 44.0706 8.29284 -1266.13 GPRESSAVG: 2350000 524.728 69.016 20.9801 65.3031 690.979 7.55219 47.0565 -7.99354 -1279.14 TIMING: 2350000 CPU: 25020.3, 0.0229446/step Wall: 25020.3, 0.0229446/step, 31.2875 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2350000 6401.2735 12132.8725 5077.9937 246.5889 -113134.0500 947.6439 2.6381 0.0000 35179.0248 -53146.0146 308.2167 -88325.0394 -52958.7406 308.8643 -12576.5323 -524.6600 455561.8341 -17.7319 -21.1436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2350000 WRITING COORDINATES TO DCD FILE AT STEP 2350000 WRITING COORDINATES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART VELOCITIES SMD 2350100 -15.6841 -6.12547 -18.3358 0 -0 73.9229 PRESSURE: 2350100 -12066.5 -45.3805 310.801 -45.3805 -11349.9 -173.943 324.929 -172.807 -13768 GPRESSURE: 2350100 273.66 -91.987 174.587 -1.10653 518.967 -20.7355 242.527 94.6066 -1620.42 PRESSAVG: 2350100 651.161 -92.1981 -107.299 -92.1981 616.366 -185.46 -90.7943 -190.596 -1235.67 GPRESSAVG: 2350100 647.084 -97.4719 -100.323 -99.8004 625.385 -178.576 -75.7705 -184.296 -1230.83 ENERGY: 2350100 6476.5601 12250.2908 5043.9606 250.1758 -113613.9982 1244.5230 1.1065 0.0000 35224.6225 -53122.7588 308.6162 -88347.3813 -52935.2583 309.3323 -12394.7806 -275.9299 454736.3950 10.6203 13.8788 SMD 2350200 -15.4572 -6.0595 -18.105 0 0 -6.59629 PRESSURE: 2350200 -11414.8 -93.7031 87.5188 -93.7031 -11176.4 74.1421 104.223 72.6758 -13733.2 GPRESSURE: 2350200 949.696 -131.044 82.1798 -33.4312 818.855 64.5886 210.181 92.3125 -1356.98 PRESSAVG: 2350200 565.5 3.09265 18.5598 3.09265 604.438 -45.1082 32.7144 -43.7161 -1214.55 GPRESSAVG: 2350200 564.849 -2.38607 20.0977 7.90964 606.793 -38.9629 14.2504 -41.6822 -1207.45 ENERGY: 2350200 6330.9078 12214.3208 4955.1477 239.7453 -113538.0864 1183.4705 1.5311 0.0000 35579.4185 -53033.5447 311.7247 -88612.9632 -52845.7296 309.2916 -12108.1289 137.1898 454557.0791 -14.8708 -11.9352 SMD 2350300 -15.6204 -6.13221 -18.3186 0 -0 67.2438 PRESSURE: 2350300 -11731.5 -59.3204 -292.624 -59.3204 -11428.6 -14.8852 -281.585 -19.265 -13687.7 GPRESSURE: 2350300 643.738 80.9956 -46.4611 24.9009 805.411 130.638 -15.8924 169.262 -1549.27 PRESSAVG: 2350300 694.602 -23.0095 -95.7389 -23.0095 687.289 -45.5145 -81.5802 -49.5867 -1375.05 GPRESSAVG: 2350300 691.434 -16.4227 -103.379 -20.0796 689.103 -49.033 -75.9326 -59.8017 -1385.95 ENERGY: 2350300 6365.8960 12223.0601 4963.4178 242.5856 -113306.7271 1083.5481 0.9164 0.0000 35257.5380 -53169.7651 308.9046 -88427.3031 -52990.5154 309.8077 -12282.5807 -33.3728 454794.1138 2.2798 -1.8056 SMD 2350400 -15.9732 -6.1762 -18.6723 0 -0 189.798 PRESSURE: 2350400 -11826.4 -235.128 -305.191 -235.128 -11534.1 170.747 -303.961 160.936 -13483.2 GPRESSURE: 2350400 521.786 -211.695 -27.4785 -109.371 666.074 272.451 -170.219 24.624 -1170.9 PRESSAVG: 2350400 515.954 -30.1858 -39.3273 -30.1858 667.328 45.3862 -34.9727 38.1414 -1201.48 GPRESSAVG: 2350400 521.53 -13.4887 -35.6141 -33.0898 660.933 42.013 -39.5121 35.7847 -1201.77 ENERGY: 2350400 6408.3785 12166.2926 5052.9279 248.3544 -113664.3379 1444.9604 0.3721 0.0000 35175.3578 -53167.6942 308.1846 -88343.0520 -52986.2106 310.1136 -12281.2179 5.6528 454952.2274 -6.0646 -6.4364 SMD 2350500 -15.9251 -6.26008 -18.4012 0 -0 95.2694 PRESSURE: 2350500 -12128.5 -29.811 -333.773 -29.811 -11851.5 56.847 -332.222 35.0988 -13365.1 GPRESSURE: 2350500 91.3026 0.529853 -240.004 -292.803 397.248 71.5166 -252.694 -18.4514 -1411.24 PRESSAVG: 2350500 469.525 11.1739 -114.188 11.1739 751.838 5.19628 -112.228 -11.522 -1178.77 GPRESSAVG: 2350500 471.914 6.45321 -110.658 4.65974 750.959 1.63336 -101.23 -6.97468 -1185.12 ENERGY: 2350500 6421.7750 12258.5227 4984.4378 264.2600 -113294.2047 1120.7195 1.3189 0.0000 35086.0827 -53157.0881 307.4024 -88243.1707 -52969.5262 308.7862 -12448.3961 -307.5640 455205.2934 14.1969 12.5860 SMD 2350600 -16.0276 -5.93801 -18.2807 0 -0 53.0472 PRESSURE: 2350600 -11229.1 -57.2022 -73.908 -57.2022 -11513.4 18.0063 -73.8295 -2.94622 -12703.7 GPRESSURE: 2350600 866.634 -87.4928 59.3739 -83.7668 950.613 15.3128 -37.7175 -77.4536 -747.494 PRESSAVG: 2350600 414.399 -41.4497 15.7691 -41.4497 812.554 6.81462 18.7178 -14.5843 -1226.66 GPRESSAVG: 2350600 413.382 -48.9163 12.408 -39.9362 814.123 5.21744 5.67891 -13.5322 -1215.91 ENERGY: 2350600 6389.3170 12308.2213 4975.5626 275.7638 -113489.2175 1197.3162 1.7520 0.0000 35212.4353 -53128.8492 308.5095 -88341.2846 -52946.7060 309.0355 -11815.3854 356.5843 454434.0038 0.0979 3.8645 SMD 2350700 -16.5746 -6.05844 -18.5131 0 -0 133.427 PRESSURE: 2350700 -12071 110.398 11.2822 110.398 -11761.7 362.089 6.47385 348.034 -14126.2 GPRESSURE: 2350700 259.624 11.678 89.3281 -27.5556 437.106 259.465 -146.86 87.0672 -1825.74 PRESSAVG: 2350700 646.388 -112.699 -50.022 -112.699 686.126 138.823 -53.1783 120.076 -1366.05 GPRESSAVG: 2350700 648.168 -109.238 -51.8551 -103.798 685.189 145.744 -45.2608 121.036 -1363.1 ENERGY: 2350700 6487.5076 12228.8824 4984.0134 253.6923 -113239.4463 1018.2692 0.8311 0.0000 35193.8289 -53072.4214 308.3464 -88266.2503 -52892.9344 309.1423 -12652.9452 -376.3362 455524.9798 -11.1780 -9.9143 SMD 2350800 -16.6496 -6.32055 -18.0107 0 0 -41.4375 PRESSURE: 2350800 -12152.2 -208.173 113.12 -208.173 -11432.5 198.031 112.09 187.944 -13281.7 GPRESSURE: 2350800 580.242 -216.171 236.86 -30.6045 945.716 180.028 66.9308 -218.898 -1024.09 PRESSAVG: 2350800 453.596 -92.8546 79.9743 -92.8546 763.678 37.4625 77.9476 26.0428 -1124.19 GPRESSAVG: 2350800 454.005 -90.9763 90.1158 -93.944 765.81 34.4771 68.3026 18.5472 -1128.12 ENERGY: 2350800 6395.9608 12346.1648 5005.9968 270.7858 -113626.5174 1253.9349 0.8540 0.0000 35294.2815 -53058.5387 309.2265 -88352.8203 -52868.5762 308.5865 -12288.8211 167.2897 455569.8883 31.0289 30.5667 SMD 2350900 -16.4271 -6.11155 -17.6801 0 0 -156.658 PRESSURE: 2350900 -11934.7 274.068 109.397 274.068 -11827.5 -384.17 117.646 -397.182 -13103.1 GPRESSURE: 2350900 378.21 167.513 87.1609 87.2103 674.794 -185.746 47.0781 -276.852 -862.68 PRESSAVG: 2350900 401.344 -128.162 -46.7711 -128.162 736.54 24.6147 -42.3534 13.2128 -1127.32 GPRESSAVG: 2350900 405.981 -120.782 -62.1965 -138.884 731.989 25.3207 -34.3499 29.5783 -1128.18 ENERGY: 2350900 6350.0432 12305.9496 5010.4301 248.4905 -113630.3804 1447.7651 0.8202 0.0000 35173.8119 -53093.0698 308.1711 -88266.8817 -52913.6329 309.4257 -12288.4037 63.4414 455852.7716 3.5229 3.2629 SMD 2351000 -16.6086 -6.23425 -17.9862 0 0 -50.6368 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2351000 -11707.4 122.646 -66.9417 122.646 -11951.1 417.988 -54.1432 415.972 -12740.8 GPRESSURE: 2351000 483.714 168.295 2.67338 188.15 576.195 254.076 -120.02 167.357 -812.674 PRESSAVG: 2351000 474.564 -88.303 46.6124 -88.303 657.126 66.152 57.7844 59.6957 -1160.5 GPRESSAVG: 2351000 462.685 -101.73 55.0811 -73.8279 658.609 62.5575 55.588 57.8839 -1167.8 TIMING: 2351000 CPU: 25043.3, 0.0229786/step Wall: 25043.3, 0.0229786/step, 31.3275 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2351000 6359.7875 12260.6927 4976.6517 268.5597 -113408.3042 1289.9626 1.3493 0.0000 35204.7530 -53046.5477 308.4422 -88251.3007 -52863.1831 309.4218 -12133.0743 82.4116 455469.0243 -9.6020 -15.5024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2351000 WRITING COORDINATES TO DCD FILE AT STEP 2351000 WRITING COORDINATES TO RESTART FILE AT STEP 2351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2351000 FINISHED WRITING RESTART VELOCITIES SMD 2351100 -16.6247 -6.02077 -18.5042 0 -0 128.956 PRESSURE: 2351100 -11453.6 65.6237 102.481 65.6237 -11981.4 -105.526 98.7525 -102.207 -13493.3 GPRESSURE: 2351100 910.373 -38.1175 280.115 -95.1821 702.424 -38.8674 2.84639 -199.281 -1095.66 PRESSAVG: 2351100 565.943 -9.42082 39.807 -9.42082 624.792 53.1746 43.8155 56.1212 -1214.05 GPRESSAVG: 2351100 566.8 -11.6899 43.4751 -13.8239 627.714 61.1543 35.7542 47.8051 -1212.67 ENERGY: 2351100 6378.9280 12279.3015 4990.4350 226.8886 -113722.4081 1479.9143 1.1459 0.0000 35450.5264 -52915.2685 310.5955 -88365.7949 -52723.5993 309.7743 -12309.4222 172.3804 454826.3532 -7.7720 -6.0527 SMD 2351200 -16.9205 -5.71221 -18.179 0 -0 15.6252 PRESSURE: 2351200 -11831.1 127.625 -368.381 127.625 -12415.4 -441.062 -372.412 -441.295 -13734 GPRESSURE: 2351200 447.748 271.253 -286.771 28.6697 190.36 -253.005 -345.618 -103.996 -1686.25 PRESSAVG: 2351200 554.865 24.8602 -20.1378 24.8602 590.472 -36.5133 -24.8566 -38.8467 -1147.57 GPRESSAVG: 2351200 555.912 28.0977 -15.3565 18.4718 590.501 -49.9508 -12.5609 -30.0779 -1147.89 ENERGY: 2351200 6399.4712 12048.4874 5079.8036 253.6054 -113249.4121 1025.3354 0.9663 0.0000 35545.4284 -52896.3143 311.4269 -88441.7427 -52708.9435 309.6748 -12660.1643 -349.3818 455994.8727 -0.7428 -0.4927 LDB: ============= START OF LOAD BALANCING ============== 25055.5 LDB: ============== END OF LOAD BALANCING =============== 25055.5 SMD 2351300 -17.2845 -5.96341 -18.1019 0 0 -11.4937 PRESSURE: 2351300 -11895.7 -398.685 273.337 -398.685 -11464.4 -401.846 268.092 -406.841 -13320.3 GPRESSURE: 2351300 529.054 -353.148 104.328 -402.923 694.064 -123.794 108.549 -256.347 -1520.46 PRESSAVG: 2351300 442.084 -149.931 -29.5688 -149.931 719.874 -20.9401 -33.2529 -22.3009 -1189.55 GPRESSAVG: 2351300 443.579 -150.008 -39.6303 -140.975 712.752 -3.51247 -40.6364 -26.3949 -1192.13 ENERGY: 2351300 6385.2427 12254.7688 5057.9692 245.4365 -113605.4349 1331.1883 1.0828 0.0000 35373.4221 -52956.3244 309.9199 -88329.7466 -52766.7125 310.2875 -12226.8118 -99.1143 455009.9658 -9.1977 -11.9317 LDB: ============= START OF LOAD BALANCING ============== 25057.8 LDB: TIME 25057.8 LOAD: AVG 1.50064 MAX 1.54395 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21804 LDB: TIME 25057.8 LOAD: AVG 1.50064 MAX 1.54395 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21804 LDB: ============== END OF LOAD BALANCING =============== 25057.8 SMD 2351400 -17.6647 -6.03522 -18.1205 0 0 -5.38361 PRESSURE: 2351400 -11986.3 144.123 70.3865 144.123 -11291.6 164.494 64.172 172.047 -12949.6 GPRESSURE: 2351400 346.413 -65.2712 88.952 38.1489 832.534 74.4759 79.8695 151.614 -1089.58 PRESSAVG: 2351400 448.85 -76.9927 50.4945 -76.9927 720.979 -57.8322 45.3867 -55.0848 -1155.26 GPRESSAVG: 2351400 451.562 -73.1675 48.7899 -81.8773 727.554 -57.8614 49.9095 -52.2621 -1148.08 ENERGY: 2351400 6398.8508 12223.4984 5054.4407 266.3749 -113390.1317 1021.3211 1.6735 0.0000 35367.3367 -53056.6357 309.8666 -88423.9723 -52868.8039 310.2656 -12075.8420 29.7874 455432.9943 4.8558 10.3461 SMD 2351500 -17.4909 -5.52268 -18.0655 0 0 -24.8375 PRESSURE: 2351500 -11680.1 -347.226 281.828 -347.226 -11741.2 355.56 277.762 365.744 -12526.4 GPRESSURE: 2351500 408.413 -267.316 45.7774 -95.1845 505.545 354.928 161.612 242.83 -851.479 PRESSAVG: 2351500 486.452 -58.8274 31.6987 -58.8274 777.066 -7.7871 29.0129 -0.78998 -1214.13 GPRESSAVG: 2351500 487.472 -57.3311 42.0835 -66.4207 772.244 -25.6362 31.5701 1.80581 -1217.66 ENERGY: 2351500 6375.4521 12245.7288 5026.9805 257.6353 -113267.2369 1059.7574 1.9225 0.0000 35309.9334 -52989.8269 309.3637 -88299.7603 -52804.8529 309.5752 -11982.5818 20.8261 454849.8813 16.4638 14.0187 SMD 2351600 -17.3157 -5.07499 -18.1463 0 -0 2.88487 PRESSURE: 2351600 -11461.4 -15.8331 299.299 -15.8331 -11527.6 45.7197 290.66 53.6951 -13351.2 GPRESSURE: 2351600 610.127 140.508 -1.81829 45.5045 953.208 90.1178 166.553 -75.9498 -1403.35 PRESSAVG: 2351600 493.844 -33.1925 148.872 -33.1925 691.423 3.48258 141.352 10.7142 -1226.68 GPRESSAVG: 2351600 484.861 -25.2161 152.213 -29.5321 693.749 13.2047 137.841 -2.66857 -1224.7 ENERGY: 2351600 6439.8062 12324.1634 5019.1968 244.6236 -113462.3113 1089.8467 2.1936 0.0000 35285.6789 -53056.8021 309.1512 -88342.4811 -52871.5787 309.0274 -12113.4118 53.3297 454867.9799 -13.8027 -15.3631 SMD 2351700 -17.2373 -5.13759 -18.3606 0 -0 76.9875 PRESSURE: 2351700 -11960 128.506 -51.967 128.506 -11568.1 -200.858 -59.7833 -193.508 -13232.3 GPRESSURE: 2351700 428.044 344.435 -176.514 183.843 728.199 -132.96 -41.3772 -52.3591 -1215.55 PRESSAVG: 2351700 574.435 34.271 163.51 34.271 690.013 90.3698 157.439 102.368 -1240.66 GPRESSAVG: 2351700 582.806 27.9315 155.275 37.6602 693.128 85.0476 158.288 114.023 -1237.45 ENERGY: 2351700 6428.0367 12130.6746 5007.6210 244.2161 -113256.5359 957.6525 2.3180 0.0000 35414.5726 -53071.4443 310.2805 -88486.0170 -52880.3433 309.6278 -12253.4595 -19.7702 453936.2263 7.9278 12.8280 SMD 2351800 -17.5918 -5.19739 -18.5094 0 -0 128.317 PRESSURE: 2351800 -12369 -107.66 -232.158 -107.66 -11716.8 -153.549 -236.755 -143.953 -13133.7 GPRESSURE: 2351800 145.335 -25.2726 -225.738 -180.089 699.942 22.3905 -81.3204 -124.39 -1291.91 PRESSAVG: 2351800 550.855 3.15803 -42.0123 3.15803 630.625 16.4791 -48.1827 26.4907 -1191.11 GPRESSAVG: 2351800 554.951 -1.31147 -32.9716 -9.1816 621.471 20.197 -51.1061 25.3077 -1190.61 ENERGY: 2351800 6459.8022 12296.0973 4938.4688 253.0969 -113358.8459 1078.0950 0.9127 0.0000 35255.5559 -53076.8171 308.8873 -88332.3730 -52887.0421 309.8596 -12406.4624 -148.8777 454375.8703 -3.2088 -4.7310 SMD 2351900 -17.6262 -5.52862 -17.9381 0 0 -70.4859 PRESSURE: 2351900 -12421.4 183.656 -59.257 183.656 -11966.5 388.556 -57.282 396.473 -13299.6 GPRESSURE: 2351900 206.434 -47.0844 -97.6485 -165.973 456.866 81.1344 -114.794 331.98 -1284.74 PRESSAVG: 2351900 622.723 -67.7243 55.4089 -67.7243 579.61 65.4797 51.6991 73.0437 -1171.35 GPRESSAVG: 2351900 616.539 -60.8703 49.5498 -68.5586 582.247 62.4388 60.8816 60.2492 -1167.54 ENERGY: 2351900 6468.6983 12302.4742 4985.1405 254.0271 -113480.3604 1217.5378 1.4445 0.0000 35210.2438 -53040.7942 308.4903 -88251.0381 -52861.3656 309.6501 -12562.5102 -207.1478 454362.7856 10.3273 10.4157 SMD 2352000 -17.1871 -5.5156 -17.776 0 0 -127.134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2352000 -11773.7 165.703 241.012 165.703 -11588.9 -86.4305 243.266 -82.0907 -12939.2 GPRESSURE: 2352000 669.056 -128.781 202.509 29.1224 567.647 42.3307 95.4576 -84.2845 -784.216 PRESSAVG: 2352000 656.417 -89.6472 81.9303 -89.6472 552.388 31.4656 86.2188 39.1763 -1158 GPRESSAVG: 2352000 655.99 -95.6557 77.4255 -75.0643 547.558 36.4941 81.6222 48.235 -1163.34 TIMING: 2352000 CPU: 25066.2, 0.0229691/step Wall: 25066.2, 0.0229691/step, 31.3082 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2352000 6455.1535 12167.7944 5028.5007 244.6781 -113234.0210 1282.0396 1.0431 0.0000 34914.8326 -53139.9791 305.9020 -88054.8117 -52954.3667 308.6193 -12100.6224 150.8288 455633.8306 16.9366 13.4021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2352000 WRITING COORDINATES TO DCD FILE AT STEP 2352000 WRITING COORDINATES TO RESTART FILE AT STEP 2352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2352000 FINISHED WRITING RESTART VELOCITIES SMD 2352100 -17.2571 -5.31411 -18.1713 0 -0 9.84797 PRESSURE: 2352100 -11643.5 143.875 312.701 143.875 -10845.1 155.986 304.747 169.993 -12745.9 GPRESSURE: 2352100 1035.95 69.3438 222.215 -78.9284 970.079 96.8202 381.931 168.632 -701.337 PRESSAVG: 2352100 637.202 -129.52 86.3458 -129.52 500.59 28.6479 82.4912 37.1756 -1190.28 GPRESSAVG: 2352100 630.449 -130.792 78.2633 -130.753 516.506 15.8237 91.5152 41.4688 -1192.47 ENERGY: 2352100 6338.8637 12128.9428 5013.6698 255.3949 -113788.1806 1440.0493 1.2107 0.0000 35455.9674 -53154.0819 310.6431 -88610.0493 -52966.8798 308.4015 -11744.8290 434.8960 454827.1080 -17.4947 -15.1703 SMD 2352200 -17.7783 -5.67744 -17.9503 0 0 -67.299 PRESSURE: 2352200 -11807.8 -136.081 9.02132 -136.081 -10838.7 51.3715 6.26843 71.8913 -13481.9 GPRESSURE: 2352200 599.65 -5.21574 200.766 -265.691 987.557 -72.0556 33.9482 -71.5283 -1371.67 PRESSAVG: 2352200 560.72 -61.2363 39.442 -61.2363 605.359 80.7238 35.0888 99.7739 -1189.58 GPRESSAVG: 2352200 579.118 -49.5476 47.6699 -57.9231 593.963 81.1992 20.7829 99.7745 -1195.62 ENERGY: 2352200 6402.8727 12268.7419 4986.9843 236.5795 -113422.1497 1184.4962 1.0963 0.0000 35221.9792 -53119.3995 308.5931 -88341.3787 -52928.8103 309.0651 -12042.8083 71.8451 455390.4536 -7.8352 -7.5144 SMD 2352300 -17.5895 -5.77901 -17.7815 0 0 -126.268 PRESSURE: 2352300 -11633.5 -93.9644 -1.45889 -93.9644 -11485.3 323.112 -1.34507 330.972 -13167.2 GPRESSURE: 2352300 623.985 -182.025 -10.4733 -122.225 634.281 90.3657 -18.666 228.375 -1138.73 PRESSAVG: 2352300 631.292 -41.1034 37.6605 -41.1034 629.755 -2.79467 39.5144 14.2802 -1254.89 GPRESSAVG: 2352300 623.664 -43.2001 41.3717 -54.6111 627.829 5.29393 48.2069 10.8642 -1251.04 ENERGY: 2352300 6342.9268 12347.2546 4994.9366 252.1875 -113463.8339 1185.6445 0.7533 0.0000 35204.5618 -53135.5688 308.4405 -88340.1306 -52945.5128 309.2641 -12095.2985 39.8449 454830.4218 2.0510 0.1501 SMD 2352400 -17.328 -5.8755 -18.3212 0 -0 60.8727 PRESSURE: 2352400 -12284.5 -389.061 240.68 -389.061 -11828.4 103.628 239.428 116.948 -12793.6 GPRESSURE: 2352400 74.4072 -320.738 54.0515 -318.491 481.464 -130.184 334.937 -65.4906 -825.942 PRESSAVG: 2352400 601.955 -91.8631 198.437 -91.8631 562.963 81.0559 197.155 89.5851 -1140.74 GPRESSAVG: 2352400 593.707 -105.221 191.278 -86.9317 570.103 79.8202 193.014 89.2478 -1129.96 ENERGY: 2352400 6423.3978 12088.1168 5065.3827 253.0634 -113298.2902 911.1329 1.3378 0.0000 35358.5816 -53197.2771 309.7899 -88555.8587 -53007.1734 309.0750 -12302.1657 -90.0236 455356.6417 8.0588 11.2827 SMD 2352500 -17.1962 -5.98947 -18.5358 0 -0 135.079 PRESSURE: 2352500 -12039.8 -378.474 472.365 -378.474 -11529.7 303.792 462.648 324.485 -13132.2 GPRESSURE: 2352500 272.779 -198.095 320.556 -201.322 464.355 177.388 185.192 242.267 -1094.58 PRESSAVG: 2352500 480.069 -108.981 147.795 -108.981 602.008 2.99219 139.466 19.9671 -1005.01 GPRESSAVG: 2352500 486.568 -100.476 145.746 -108.083 595.235 0.476684 137.44 24.2475 -1006.82 ENERGY: 2352500 6355.2674 12211.6952 5021.9304 256.0681 -113308.0593 1187.6792 1.6647 0.0000 35136.0913 -53137.6630 307.8406 -88273.7543 -52944.5693 308.5939 -12233.9037 -119.1487 456191.7222 25.6885 24.9957 SMD 2352600 -17.1257 -5.88179 -17.7909 0 0 -124.049 PRESSURE: 2352600 -12217.9 -53.5278 272.571 -53.5278 -12279.6 13.801 265.699 34.8771 -13324 GPRESSURE: 2352600 234.855 -171.165 -46.8608 -214.408 33.0433 140.888 -142.669 -15.4486 -1296.47 PRESSAVG: 2352600 545.774 -116.222 148.657 -116.222 601.484 -60.4075 137.28 -38.4947 -1042.24 GPRESSAVG: 2352600 542.642 -120.651 141.119 -100.612 605.02 -52.1172 143.273 -38.0289 -1047.94 ENERGY: 2352600 6405.6544 12301.2010 4987.2317 277.2955 -113476.8345 1014.6218 1.5675 0.0000 35423.1613 -53066.1015 310.3557 -88489.2628 -52881.9465 309.2779 -12607.1656 -342.8562 455244.8760 35.0069 33.2398 SMD 2352700 -17.0897 -6.38264 -17.7888 0 0 -125.121 PRESSURE: 2352700 -11543.6 -123.89 512.232 -123.89 -12226.6 61.0963 516.293 78.0233 -12899.9 GPRESSURE: 2352700 497.688 -40.1897 181.327 -104.509 341.813 42.8111 145.532 -115.598 -813.586 PRESSAVG: 2352700 563.588 -105.299 118.482 -105.299 544.866 7.02194 118.126 23.9739 -1070.36 GPRESSAVG: 2352700 567.45 -106.175 123.836 -112.894 549.261 13.0059 104.988 18.3746 -1076.8 ENERGY: 2352700 6431.0793 12290.6411 5023.5081 241.1308 -113328.5408 1178.7310 1.5690 0.0000 34995.9173 -53165.9641 306.6125 -88161.8814 -52987.8913 309.0862 -12223.3730 8.6384 455712.1365 12.6967 13.3027 SMD 2352800 -17.1174 -6.02607 -18.2962 0 -0 50.7844 PRESSURE: 2352800 -12151.3 217.863 161.723 217.863 -11681.5 -38.7606 163.232 -23.5027 -13174.7 GPRESSURE: 2352800 33.7915 99.7859 -114.835 218.788 522.511 -73.3791 -85.1848 -153.755 -1092.69 PRESSAVG: 2352800 438.878 -99.2055 78.8741 -99.2055 673.825 3.43663 82.3877 21.1373 -1096.08 GPRESSAVG: 2352800 437.184 -99.1447 89.5725 -101.387 670.347 -0.93159 95.0087 22.1013 -1095.94 ENERGY: 2352800 6351.6824 12158.5006 5035.6172 264.9118 -113333.2996 983.7558 1.0839 0.0000 35321.9495 -53215.7984 309.4690 -88537.7479 -53028.8039 308.8127 -12335.8326 -178.7962 454978.3146 5.5414 3.8622 SMD 2352900 -17.4317 -6.14335 -18.3454 0 -0 67.5412 PRESSURE: 2352900 -11274.2 -341.235 551.383 -341.235 -11359.6 444.756 544.456 466.465 -12912.3 GPRESSURE: 2352900 696.659 -94.448 217.02 -314.381 749.316 328.787 317.625 304.051 -756.556 PRESSAVG: 2352900 458.164 -22.0169 64.9461 -22.0169 607.386 165.094 59.8216 183.664 -1039.42 GPRESSAVG: 2352900 458.504 -18.4106 56.3052 -28.9215 605.25 155.369 52.4962 183.474 -1037.05 ENERGY: 2352900 6278.8413 12315.1157 5090.8811 250.0589 -113544.5649 1145.6044 1.4828 0.0000 35270.7159 -53191.8650 309.0201 -88462.5808 -53005.4452 309.2318 -11848.6742 229.8064 455137.1837 8.7098 8.9007 SMD 2353000 -17.9867 -6.46934 -18.4391 0 -0 99.7226 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2353000 -11529.2 -150.46 296.602 -150.46 -11278 42.7395 291.458 59.639 -13018.4 GPRESSURE: 2353000 510.407 -49.7573 286.062 -101.658 780.541 -99.2821 94.4195 97.2884 -1145.46 PRESSAVG: 2353000 413.049 -62.7293 89.4375 -62.7293 572.869 129.663 82.997 146.682 -1155.27 GPRESSAVG: 2353000 414.892 -70.2853 87.1772 -45.6048 582.503 130.971 89.535 140.078 -1155.91 TIMING: 2353000 CPU: 25089.1, 0.022898/step Wall: 25089.1, 0.022898/step, 31.2049 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2353000 6330.1203 12358.3155 5003.6153 238.5157 -113545.2848 1266.1901 1.2116 0.0000 35077.5965 -53269.7198 307.3281 -88347.3163 -53074.8590 308.7447 -11941.8768 48.4952 455618.0368 -56.4505 -52.8397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2353000 WRITING COORDINATES TO DCD FILE AT STEP 2353000 WRITING COORDINATES TO RESTART FILE AT STEP 2353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2353000 FINISHED WRITING RESTART VELOCITIES SMD 2353100 -17.4177 -6.32031 -18.3022 0 -0 51.8252 PRESSURE: 2353100 -11498.4 168.464 201.452 168.464 -11927.2 127.63 196.925 143.119 -13424.2 GPRESSURE: 2353100 782.113 56.4597 121.44 6.45619 454.943 17.2583 -52.476 -66.9516 -1129.34 PRESSAVG: 2353100 672.289 25.7977 50.1486 25.7977 572.259 53.1177 45.7802 67.7163 -1091.33 GPRESSAVG: 2353100 679.419 35.0309 49.9152 14.6632 559.186 55.1446 44.0317 78.2638 -1086.03 ENERGY: 2353100 6430.7662 12179.6426 5047.4410 261.9935 -113549.8937 1378.6762 1.5360 0.0000 35012.4705 -53237.3676 306.7575 -88249.8381 -53055.5972 308.1245 -12283.2592 35.9042 456092.9066 51.0732 50.8573 SMD 2353200 -17.2663 -6.12391 -17.6247 0 0 -183.874 PRESSURE: 2353200 -12615 224.687 -27.7424 224.687 -12086.7 69.4186 -28.1041 95.869 -13604.8 GPRESSURE: 2353200 186.369 -237.09 143.41 -245.806 249.999 79.2691 195.234 59.0559 -1338.08 PRESSAVG: 2353200 597.239 -31.293 107.357 -31.293 600.007 36.5937 105.355 57.74 -1249.72 GPRESSAVG: 2353200 595.37 -34.9426 113.179 -39.5469 608.083 22.9386 104.323 55.5155 -1252.94 ENERGY: 2353200 6360.2746 12368.9692 4970.8885 238.9396 -113512.9821 1046.9027 2.1474 0.0000 35301.4512 -53223.4089 309.2894 -88524.8601 -53034.2021 309.2374 -12768.8247 -300.5700 455383.9880 -17.4900 -16.4958 SMD 2353300 -17.6245 -6.20946 -17.6523 0 0 -174.643 PRESSURE: 2353300 -11710.4 60.8818 139.477 60.8818 -11781.7 125.498 136.766 146.694 -13315.4 GPRESSURE: 2353300 847.448 51.1851 349.815 247.449 627.159 -26.1548 24.2606 -4.88426 -1045.73 PRESSAVG: 2353300 647.619 7.87225 162.686 7.87225 594.649 10.5564 162.221 38.4142 -1250.17 GPRESSAVG: 2353300 633.514 9.58886 170.298 15.2712 591.023 13.3095 157.267 33.0785 -1251.96 ENERGY: 2353300 6361.6505 12215.2422 4970.1776 244.8295 -113451.2539 1152.6244 1.7292 0.0000 35228.7611 -53276.2395 308.6525 -88505.0006 -53086.5924 308.2792 -12269.1805 142.9587 455258.3686 -2.6351 -9.1410 SMD 2353400 -18.0675 -6.24912 -18.4013 0 -0 85.2203 PRESSURE: 2353400 -11815.8 20.8172 335.232 20.8172 -11324.6 276.113 326.774 282.49 -13693.9 GPRESSURE: 2353400 414.485 -162.056 393.769 165.933 666.469 51.1667 500.478 132.89 -1480.67 PRESSAVG: 2353400 572.451 53.4052 282.12 53.4052 459.443 113.08 276.438 123.185 -1044.68 GPRESSAVG: 2353400 573.246 55.5661 272.505 54.6992 453.315 120.856 278.664 123.914 -1035.19 ENERGY: 2353400 6326.7956 12251.3187 5001.2205 249.8792 -113425.9744 1210.2214 1.2035 0.0000 35058.2903 -53327.0452 307.1589 -88385.3355 -53139.9907 308.3036 -12278.1030 -133.2383 455234.7293 -4.2617 -2.8752 SMD 2353500 -17.6452 -6.2718 -18.2801 0 -0 42.762 PRESSURE: 2353500 -11449.4 274.851 684.838 274.851 -11464.6 461.751 682.272 480.749 -13626.8 GPRESSURE: 2353500 500.455 -83.6055 599.523 -26.5087 371.564 177.972 460.845 214.01 -1604.76 PRESSAVG: 2353500 581.817 65.3572 339.234 65.3572 646.369 101.902 331.921 112.7 -1286.84 GPRESSAVG: 2353500 581.161 57.2946 344.404 51.9677 656.992 107.211 332.632 117.823 -1299.95 ENERGY: 2353500 6373.6665 12296.8912 5043.0071 235.9675 -113160.4028 918.6936 1.5925 0.0000 35057.3265 -53233.2579 307.1505 -88290.5844 -53051.2472 307.8346 -12180.2752 -244.2473 457456.9303 -19.5519 -20.6005 SMD 2353600 -17.1712 -5.87616 -17.7072 0 0 -156.597 PRESSURE: 2353600 -11495.1 399.978 615.73 399.978 -11860.9 138.721 618.541 160.679 -13399.1 GPRESSURE: 2353600 656.544 14.9662 377.305 120.541 106.459 -29.0572 292.564 64.3527 -1437.32 PRESSAVG: 2353600 672.036 108.829 246.125 108.829 526.453 101.616 245.839 118.998 -1196.38 GPRESSAVG: 2353600 676.936 107.542 235.907 118.267 530.786 95.0147 232.34 117.563 -1188.69 ENERGY: 2353600 6430.1013 12256.8425 4992.3262 264.3453 -113511.1860 1335.6076 1.6024 0.0000 34818.1145 -53412.2463 305.0547 -88230.3607 -53232.7575 307.9135 -12251.7161 -224.7732 456516.7349 0.7015 6.3439 SMD 2353700 -16.3913 -5.82792 -17.6525 0 0 -175.953 PRESSURE: 2353700 -11420.7 81.508 152.481 81.508 -11603.8 136.984 153.536 157.367 -12996.3 GPRESSURE: 2353700 882.829 17.518 239.035 -183.871 537.083 -59.0467 227.537 36.3555 -1003.87 PRESSAVG: 2353700 576.399 -113.416 156.897 -113.416 514.802 -11.285 158.643 11.0873 -1054.78 GPRESSAVG: 2353700 585.773 -107.469 156.722 -105.664 501.554 -9.7995 170.096 9.86236 -1054.34 ENERGY: 2353700 6379.1258 12226.6511 5027.0303 256.3832 -113341.1806 1038.7667 1.2048 0.0000 35059.9028 -53352.1159 307.1731 -88412.0187 -53161.9958 307.8304 -12006.9189 138.6799 456615.0609 12.1395 10.9944 SMD 2353800 -16.1628 -6.33775 -18.2365 0 -0 26.5585 PRESSURE: 2353800 -12210.5 3.45996 74.4145 3.45996 -11833 300.285 76.654 315.702 -12805.4 GPRESSURE: 2353800 473.431 -5.01336 16.367 121.917 718.704 -0.400187 258.985 177.676 -581.749 PRESSAVG: 2353800 540.298 -14.1773 19.9972 -14.1773 599.107 69.7032 23.2866 84.9313 -1173.62 GPRESSAVG: 2353800 542.172 -14.3272 22.039 -17.9184 602.308 66.9105 38.0448 85.1537 -1168.13 ENERGY: 2353800 6345.8144 12173.5512 5004.0759 255.8459 -113553.4079 1233.6488 0.5886 0.0000 35204.5299 -53335.3531 308.4402 -88539.8830 -53149.3358 307.9312 -12282.9456 203.4620 456009.6010 -11.4065 -7.8831 SMD 2353900 -16.0983 -6.6235 -18.5901 0 -0 149.069 PRESSURE: 2353900 -12182.7 -87.4941 218.841 -87.4941 -11851.5 21.3419 222.525 44.8399 -13817.3 GPRESSURE: 2353900 118.316 38.399 37.9525 -1.21037 504.853 88.7022 136.608 105.917 -1518.35 PRESSAVG: 2353900 540.555 -34.3457 121.263 -34.3457 523.249 87.9253 123.741 107.005 -1139 GPRESSAVG: 2353900 532.079 -28.5622 122.437 -38.431 529.529 96.4693 110.971 107.13 -1147.49 ENERGY: 2353900 6392.4955 12290.4961 4984.4401 252.2000 -113518.4224 1232.4560 1.2645 0.0000 34948.9136 -53416.1566 306.2006 -88365.0702 -53231.9129 307.6547 -12617.1560 -298.3925 456590.6917 -25.0642 -28.6266 SMD 2354000 -16.0833 -6.51405 -18.3367 0 -0 60.6796 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2354000 -11233.8 190.73 279.892 190.73 -11704.6 10.579 284.8 12.4145 -13120.8 GPRESSURE: 2354000 1112.35 11.4325 135.854 -85.6825 662.472 -30.2517 189.458 -153.337 -1144.54 PRESSAVG: 2354000 551.792 6.64029 53.7099 6.64029 607.229 30.312 57.3969 39.8226 -1128.41 GPRESSAVG: 2354000 547.452 -0.354724 49.9494 10.2068 596.612 30.1101 50.8808 39.7592 -1121.34 TIMING: 2354000 CPU: 25112.2, 0.0230463/step Wall: 25112.2, 0.0230463/step, 31.4006 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2354000 6414.2435 12146.5476 4997.2451 231.9669 -113312.2739 1165.8213 0.2231 0.0000 35031.3319 -53324.8947 306.9227 -88356.2265 -53141.2678 307.1402 -12019.7532 210.0970 456312.0605 10.2047 7.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2354000 WRITING COORDINATES TO DCD FILE AT STEP 2354000 WRITING COORDINATES TO RESTART FILE AT STEP 2354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2354000 FINISHED WRITING RESTART VELOCITIES SMD 2354100 -15.9426 -6.30778 -17.9471 0 0 -75.01 PRESSURE: 2354100 -11823.7 -384.123 128.301 -384.123 -11822.3 -81.2389 126.194 -72.7844 -13227.2 GPRESSURE: 2354100 509.956 -363.067 105.188 -289.417 448.674 -210.09 188.897 7.11315 -1156.74 PRESSAVG: 2354100 606.097 -134.476 52.0803 -134.476 539.665 49.2194 53.3375 54.2483 -1113.92 GPRESSAVG: 2354100 609.391 -135.854 51.3786 -133.405 535.386 43.9537 59.2872 58.572 -1119.57 ENERGY: 2354100 6430.4780 12295.7856 5010.8617 235.2228 -113660.3369 1247.7531 0.3205 0.0000 35177.5705 -53262.3446 308.2040 -88439.9151 -53077.4817 308.1875 -12291.0935 -66.0353 455993.0944 10.6136 8.4015 SMD 2354200 -15.7998 -6.25379 -18.2519 0 -0 30.5294 PRESSURE: 2354200 -11702.9 -118.722 -185.288 -118.722 -11699.5 444.888 -190.502 471.074 -12957.6 GPRESSURE: 2354200 406.761 19.6064 -48.7338 -74.8849 563.156 180.588 -176.472 296.174 -911.008 PRESSAVG: 2354200 595.681 -119.515 -45.7069 -119.515 492.083 16.8454 -50.0353 33.3807 -1113.61 GPRESSAVG: 2354200 594.081 -119.05 -37.6546 -118.997 499.903 17.1143 -49.2267 36.33 -1114.45 ENERGY: 2354200 6309.2419 12216.7368 4955.5783 243.4669 -113252.0508 1136.7161 1.7197 0.0000 35217.8218 -53170.7693 308.5567 -88388.5911 -52987.1125 308.3965 -12120.0145 19.6364 456694.3555 -8.6148 -6.8222 SMD 2354300 -15.966 -6.19768 -18.5864 0 -0 146.396 PRESSURE: 2354300 -11298.1 -399.199 89.7693 -399.199 -11612.1 194.863 89.7245 212.1 -13148.8 GPRESSURE: 2354300 696.155 -173.392 32.285 -149.206 405.569 56.0211 87.7001 208.138 -1264.66 PRESSAVG: 2354300 618.769 -133.429 -45.7802 -133.429 455.47 61.177 -50.3289 84.902 -1093.29 GPRESSAVG: 2354300 616.924 -133.154 -41.3446 -138.716 452.772 64.9811 -66.5239 77.2563 -1092.33 ENERGY: 2354300 6407.9368 12194.0455 5048.4662 254.9761 -113462.5322 1243.1823 1.0877 0.0000 35125.5043 -53187.3334 307.7478 -88312.8377 -53007.1326 308.1999 -12019.6399 -54.3116 456365.3674 -6.3508 -7.5462 SMD 2354400 -16.278 -6.1321 -18.7876 0 -0 215.924 PRESSURE: 2354400 -11586.6 -314.573 -136.112 -314.573 -11415.8 244.981 -137.444 270.852 -13107.5 GPRESSURE: 2354400 486.034 -273.77 -91.3119 -103.261 316.952 270.15 -18.7193 168.855 -1301.86 PRESSAVG: 2354400 633.521 -10.7502 -82.3019 -10.7502 431.559 29.5038 -83.8464 48.972 -1068.22 GPRESSAVG: 2354400 637.95 -8.15867 -88.9345 -0.903948 436.889 30.9138 -70.2562 41.233 -1074.02 ENERGY: 2354400 6389.4334 12193.3743 5042.0482 244.0264 -113192.0601 1038.1283 2.0194 0.0000 35088.1873 -53194.8428 307.4209 -88283.0300 -53007.1317 308.0313 -12036.6281 -166.2925 457351.6912 -1.0465 0.2722 SMD 2354500 -16.4014 -6.27519 -18.6575 0 -0 170.406 PRESSURE: 2354500 -11499 -351.377 -45.9873 -351.377 -11445.8 58.6361 -46.0566 94.1912 -13113.6 GPRESSURE: 2354500 706.62 -79.238 -56.0784 -199.171 425.945 124.504 10.0825 112.076 -1114.57 PRESSAVG: 2354500 494.462 -68.7332 41.2309 -68.7332 390.028 4.77284 39.4556 35.1412 -1006.15 GPRESSAVG: 2354500 499.268 -65.3069 44.2683 -79.1886 396.196 -3.26176 38.51 43.5564 -999.467 ENERGY: 2354500 6359.8560 12249.8460 5078.3965 229.2294 -113277.2805 1117.8977 3.1554 0.0000 35007.1801 -53231.7196 306.7111 -88238.8996 -53048.6080 307.8224 -12019.4661 5.9971 456497.7643 -40.5548 -34.6678 SMD 2354600 -16.6549 -6.26347 -17.8723 0 0 -102.726 PRESSURE: 2354600 -11864.6 21.6911 87.3384 21.6911 -12005.3 48.6858 88.5952 61.1881 -13637 GPRESSURE: 2354600 383.302 33.5289 23.2907 -3.32418 440.698 -67.0049 220.798 196.706 -1478.77 PRESSAVG: 2354600 616.533 -29.8288 11.8828 -29.8288 566.478 2.54259 13.5372 25.8274 -1200.02 GPRESSAVG: 2354600 611.833 -37.5352 8.67318 -26.7444 576.585 6.38625 18.4879 36.1354 -1203.15 ENERGY: 2354600 6367.4902 12210.1143 5045.6899 243.1770 -113538.1745 1243.5455 1.9170 0.0000 35182.7264 -53243.5142 308.2492 -88426.2406 -53051.9099 308.1450 -12502.3093 -218.2571 456490.2213 -5.6694 -4.9117 SMD 2354700 -17.0112 -6.11181 -17.746 0 0 -146.965 PRESSURE: 2354700 -11270 -24.1749 4.54119 -24.1749 -11752.1 -109.451 14.7971 -101.195 -13135 GPRESSURE: 2354700 943.288 -103.839 91.7724 -159.18 772.136 -110.504 175.968 107.851 -853.231 PRESSAVG: 2354700 584.25 -69.0617 78.114 -69.0617 495.614 26.4414 84.6828 32.0818 -1103.02 GPRESSAVG: 2354700 582.114 -61.911 88.2636 -76.1983 487.984 25.4867 77.4718 27.5571 -1095.67 ENERGY: 2354700 6389.2040 12251.8524 5037.1812 250.3631 -113593.0217 1212.4151 1.1899 0.0000 35281.4976 -53169.3184 309.1145 -88450.8160 -52981.0704 308.4544 -12052.3659 287.3977 456666.5744 -7.7179 -8.5234 SMD 2354800 -17.1144 -6.22664 -17.7515 0 0 -145.371 PRESSURE: 2354800 -11264.2 77.6139 219.563 77.6139 -11576.8 -166.635 223.393 -162.471 -13625.4 GPRESSURE: 2354800 927.58 54.0347 167.726 36.4256 710.361 -77.6499 243.711 -261.235 -1476.43 PRESSAVG: 2354800 605.994 -43.806 5.85214 -43.806 506.731 -55.0253 12.3145 -48.9102 -1095.73 GPRESSAVG: 2354800 607.583 -39.568 1.98794 -35.8484 502.722 -54.1893 10.7471 -54.5354 -1093.08 ENERGY: 2354800 6417.6888 12200.7717 5018.4026 270.8105 -113644.4513 1393.1134 0.7994 0.0000 35173.6010 -53169.2640 308.1692 -88342.8650 -52983.0610 308.3615 -12155.4627 53.8385 456612.4132 5.6651 5.7418 SMD 2354900 -17.1934 -6.27342 -17.5021 0 0 -232.358 PRESSURE: 2354900 -11455.3 -30.7073 130.711 -30.7073 -11576.7 400.37 135.009 409.837 -13286.4 GPRESSURE: 2354900 516.687 15.3283 21.5208 153.815 790.659 241.944 200.823 111.299 -1317.86 PRESSAVG: 2354900 614.804 66.4168 -16.2717 66.4168 512.895 22.3461 -9.97623 30.0066 -1140.89 GPRESSAVG: 2354900 613.265 53.3259 -14.4899 68.6869 496.792 23.4007 -6.15874 31.0759 -1145.36 ENERGY: 2354900 6394.4350 12119.6678 5018.8615 235.1973 -113068.4239 1063.6399 0.7871 0.0000 35117.2194 -53118.6159 307.6752 -88235.8353 -52932.2763 308.5328 -12106.1523 -3.5044 457648.8576 -4.3975 -11.7663 SMD 2355000 -16.7229 -6.19416 -17.7654 0 0 -141.25 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2355000 -11311.5 -149.184 166.051 -149.184 -12284.6 109.189 170.65 124.763 -13571.5 GPRESSURE: 2355000 702.804 -59.619 277.769 -129.687 -103.884 0.721262 282.27 15.8436 -1510.2 PRESSAVG: 2355000 624.074 -70.005 62.6505 -70.005 501.38 12.7268 66.5069 27.6843 -1100.03 GPRESSAVG: 2355000 622.483 -55.1469 59.9423 -71.9651 518.321 0.940146 58.2701 25.366 -1107.58 TIMING: 2355000 CPU: 25135.1, 0.0229409/step Wall: 25135.1, 0.0229409/step, 31.2505 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2355000 6391.1039 12249.7695 5048.9167 238.1303 -113363.8297 1158.6892 1.0089 0.0000 35147.7141 -53128.4972 307.9424 -88276.2113 -52941.1884 308.0985 -12389.1922 -303.7588 457658.8838 8.4758 11.0756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2355000 WRITING COORDINATES TO DCD FILE AT STEP 2355000 WRITING COORDINATES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART VELOCITIES SMD 2355100 -16.6623 -6.21918 -18.0381 0 0 -46.8623 PRESSURE: 2355100 -11358.3 -86.0375 110.981 -86.0375 -11681.9 -154.948 109.479 -129.612 -13215.5 GPRESSURE: 2355100 375.508 34.8615 103.909 -143.774 265.264 -175.624 92.0411 -148.157 -1225.65 PRESSAVG: 2355100 527.849 -119.338 8.37111 -119.338 548.208 52.2909 6.862 71.381 -1020.8 GPRESSAVG: 2355100 531.258 -129.125 -0.601315 -114.585 544.891 65.8171 22.382 71.4431 -1012.23 ENERGY: 2355100 6322.7420 12382.6917 5067.3787 253.7860 -113393.8614 987.6254 1.4045 0.0000 35210.3330 -53167.9002 308.4910 -88378.2332 -52978.1881 308.3720 -12085.2336 -194.9590 456997.3910 18.4196 21.3052 SMD 2355200 -16.7736 -5.93537 -18.4153 0 -0 83.8375 PRESSURE: 2355200 -11578.7 -48.6104 421.076 -48.6104 -11474.1 318.744 411.087 341.93 -13398.8 GPRESSURE: 2355200 627.851 193.592 204.76 -100.325 640.345 300.287 254.815 111.524 -1176.31 PRESSAVG: 2355200 562.982 -90.555 135.77 -90.555 559.101 65.9585 128.66 86.6521 -1202.68 GPRESSAVG: 2355200 566.251 -87.5193 147.444 -96.8585 559.517 62.8743 119.33 82.5403 -1203.84 ENERGY: 2355200 6464.3341 12227.8810 5034.0086 241.6067 -113593.6936 1311.2891 1.7700 0.0000 35177.6340 -53135.1703 308.2046 -88312.8042 -52951.3568 308.6621 -12150.5209 30.6289 455752.4528 -26.8650 -26.0252 LDB: ============= START OF LOAD BALANCING ============== 25147.4 LDB: ============== END OF LOAD BALANCING =============== 25147.4 SMD 2355300 -16.8584 -6.27948 -18.0923 0 0 -28.7171 PRESSURE: 2355300 -11489.1 19.3244 103.967 19.3244 -11618.3 4.89752 97.1108 19.1851 -12872.1 GPRESSURE: 2355300 826.422 63.6623 -265.005 -59.8324 745.237 -57.1382 -28.5021 2.72707 -765.825 PRESSAVG: 2355300 535.646 33.3696 78.2545 33.3696 560.969 -51.483 69.3682 -32.472 -1111.06 GPRESSAVG: 2355300 539.993 36.3844 75.7161 22.7643 563.16 -47.6472 59.8542 -21.7452 -1108.19 ENERGY: 2355300 6333.6312 12398.2803 5047.8155 246.2566 -113362.5366 1239.8166 1.1670 0.0000 35043.8158 -53051.7535 307.0321 -88095.5693 -52868.4269 309.2646 -11993.1788 268.6111 456537.9467 -4.8157 -1.6782 LDB: ============= START OF LOAD BALANCING ============== 25149.7 LDB: TIME 25149.7 LOAD: AVG 1.51098 MAX 1.54707 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22865 LDB: TIME 25149.7 LOAD: AVG 1.51098 MAX 1.54707 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22865 LDB: ============== END OF LOAD BALANCING =============== 25149.7 SMD 2355400 -16.8098 -6.22986 -18.3404 0 -0 57.1074 PRESSURE: 2355400 -11413.7 192.01 423.755 192.01 -12324.5 107.403 418.195 127.416 -13172.7 GPRESSURE: 2355400 822.554 324.492 289.872 185.403 273.508 226.79 157.338 259.782 -1084.63 PRESSAVG: 2355400 574.135 -60.4214 40.724 -60.4214 524.445 22.3455 35.0631 42.5031 -1078.43 GPRESSAVG: 2355400 571.88 -63.1203 33.0534 -44.9876 519.294 20.344 46.1859 39.5668 -1078.19 ENERGY: 2355400 6444.5299 12230.4766 4993.5805 229.6036 -113551.1290 1378.0067 1.0639 0.0000 35149.7850 -53124.0830 307.9606 -88273.8680 -52941.3173 308.6192 -12303.6195 3.8117 455854.7086 6.7151 4.3266 SMD 2355500 -16.6775 -6.34232 -18.5192 0 -0 118.889 PRESSURE: 2355500 -12293.1 -33.627 212.964 -33.627 -12169.7 -142.723 212.526 -133.226 -13461.3 GPRESSURE: 2355500 186.48 54.5736 -40.4392 0.893946 10.235 14.6431 137.765 81.2401 -1286.45 PRESSAVG: 2355500 673.171 -12.8244 101.058 -12.8244 509.274 22.1169 96.0402 36.0439 -1108.51 GPRESSAVG: 2355500 667.871 -9.65833 101.474 -24.7781 506.787 22.0962 90.1161 42.0249 -1116.75 ENERGY: 2355500 6383.1430 12205.5632 4977.4640 257.8631 -113308.5229 1108.4656 0.5322 0.0000 35268.1501 -53107.3417 308.9976 -88375.4918 -52916.0648 308.5697 -12641.3825 -363.2465 456986.6897 24.6465 19.3027 SMD 2355600 -16.3942 -5.94715 -18.4668 0 -0 100.34 PRESSURE: 2355600 -11449 62.0709 8.40534 62.0709 -11639.9 -85.3027 11.3028 -80.3193 -13425 GPRESSURE: 2355600 635.797 -113.183 -37.4765 67.834 767.108 -22.9238 84.2453 -19.1767 -1366.26 PRESSAVG: 2355600 540.88 -24.8209 92.0759 -24.8209 649.403 -22.2476 94.4437 -17.5367 -1183.8 GPRESSAVG: 2355600 542.349 -28.3926 95.2552 -22.3234 648.202 -14.7256 102.842 -29.5602 -1173.88 ENERGY: 2355600 6277.6960 12327.7802 5011.0759 237.8376 -113463.4914 1311.6539 0.2384 0.0000 35333.0854 -52964.1240 309.5665 -88297.2094 -52773.2231 308.8258 -12171.2883 12.2158 456340.2260 2.1612 5.5570 SMD 2355700 -16.8797 -5.94044 -18.2473 0 -0 23.7433 PRESSURE: 2355700 -11314.3 67.7402 -307.486 67.7402 -11195.3 -198.357 -307.492 -193.543 -13048.3 GPRESSURE: 2355700 972.768 -65.6786 -210.66 6.81102 1288.09 57.8219 -209.036 -117.331 -1084.41 PRESSAVG: 2355700 618.016 -19.7058 2.06709 -19.7058 574.866 -44.8562 2.97989 -40.5018 -1252.95 GPRESSAVG: 2355700 616.555 -20.2008 11.024 -25.3408 579.869 -55.5091 -1.68512 -25.1789 -1256.61 ENERGY: 2355700 6341.9260 12330.1346 5040.3950 236.8922 -113666.4316 1476.6590 0.4851 0.0000 35282.2645 -52957.6751 309.1213 -88239.9397 -52774.2619 309.1507 -11852.6513 392.1489 455438.1519 -20.0217 -20.0622 SMD 2355800 -17.4375 -5.91274 -18.283 0 -0 35.7923 PRESSURE: 2355800 -11406.1 88.6257 -229.266 88.6257 -11682.9 -13.2473 -233.69 -0.149439 -13783 GPRESSURE: 2355800 814.705 71.2004 -147.318 68.3066 617.712 51.3736 -326.405 -5.15758 -1605.21 PRESSAVG: 2355800 583.613 -74.2238 -72.2915 -74.2238 669.655 -69.8602 -73.3846 -60.5862 -1245 GPRESSAVG: 2355800 584.489 -75.8228 -79.5138 -64.5723 669.011 -70.6175 -80.8611 -68.2354 -1251.06 ENERGY: 2355800 6380.2099 12378.0057 5022.2884 258.9956 -113536.5913 1380.1397 1.3764 0.0000 35162.8917 -52952.6838 308.0754 -88115.5755 -52761.1745 308.6324 -12290.6391 -57.5978 456317.4330 2.7552 0.8127 SMD 2355900 -16.7874 -6.09767 -18.2333 0 -0 18.1536 PRESSURE: 2355900 -11748.1 278.902 -3.42263 278.902 -12037.4 -69.9569 -12.3905 -55.7835 -13695.3 GPRESSURE: 2355900 509.411 145.519 53.2561 -86.4757 217.886 -122.623 36.4361 23.0097 -1471.33 PRESSAVG: 2355900 623.303 44.7456 -19.2394 44.7456 628.655 52.5158 -25.0867 66.1242 -1267.38 GPRESSAVG: 2355900 628.322 42.7851 -11.8899 39.928 620.577 59.1731 -27.3445 60.4334 -1252.81 ENERGY: 2355900 6371.0639 12432.4257 5061.3530 240.5477 -113408.6357 1199.3878 0.8042 0.0000 35254.9377 -52848.1158 308.8818 -88103.0535 -52665.3296 309.0610 -12493.6033 -248.0118 457225.7684 -5.1416 -1.3043 SMD 2356000 -16.7058 -6.42398 -17.9192 0 0 -91.3052 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2356000 -11716.8 234.864 -55.6612 234.864 -11383.7 -452.288 -59.2844 -436.125 -13423.8 GPRESSURE: 2356000 609.032 79.6247 44.9724 -6.83838 790.927 -160.863 111.998 -148.411 -1335.31 PRESSAVG: 2356000 698.877 109.961 -47.5362 109.961 521.634 -20.5502 -53.9149 -4.8968 -1207.44 GPRESSAVG: 2356000 700.504 107.385 -56.0171 100.813 522.939 -18.7998 -29.1223 -2.69592 -1217.21 TIMING: 2356000 CPU: 25158.1, 0.0229788/step Wall: 25158.1, 0.0229788/step, 31.2958 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2356000 6399.0100 12394.5623 5011.1841 264.0634 -113217.0855 1119.3618 0.6732 0.0000 35261.8036 -52766.4272 308.9420 -88028.2308 -52584.1291 309.7057 -12174.7917 21.5483 456751.2883 4.3569 2.0782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2356000 WRITING COORDINATES TO DCD FILE AT STEP 2356000 WRITING COORDINATES TO RESTART FILE AT STEP 2356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2356000 FINISHED WRITING RESTART VELOCITIES SMD 2356100 -17.2806 -6.53842 -17.9092 0 0 -95.1172 PRESSURE: 2356100 -11833.7 117.584 -87.6047 117.584 -10860.5 -149.179 -91.8021 -134.951 -13043.6 GPRESSURE: 2356100 590.462 -8.92518 -153.121 88.3539 999.267 36.3565 -107.525 -86.6106 -685.749 PRESSAVG: 2356100 555.205 68.0991 32.4567 68.0991 605.719 -109.74 29.1907 -89.5811 -1160.48 GPRESSAVG: 2356100 552.026 66.2254 40.5757 82.757 607.749 -117.971 7.33912 -82.0783 -1159.59 ENERGY: 2356100 6351.9237 12313.4169 5064.9264 249.6684 -113324.2521 1186.5716 1.1000 0.0000 35257.0652 -52899.5798 308.9005 -88156.6450 -52714.1803 309.4396 -11912.5820 301.3267 456057.3190 0.1468 0.0614 SMD 2356200 -17.2623 -6.15337 -17.9434 0 0 -83.5662 PRESSURE: 2356200 -11737.6 66.2747 -373.879 66.2747 -11089.8 67.1091 -377.183 82.3079 -13065.3 GPRESSURE: 2356200 688.673 184.347 -263.37 108.539 628.477 23.6267 -95.2676 -45.9922 -1032.3 PRESSAVG: 2356200 586.567 95.7395 -82.7966 95.7395 636.526 -34.2614 -85.3766 -24.8282 -1260.43 GPRESSAVG: 2356200 591.731 105.96 -91.537 89.3135 630.855 -32.3709 -67.0218 -33.8747 -1256.15 ENERGY: 2356200 6386.1037 12431.4227 5075.0495 240.0321 -113501.6534 1294.8416 1.6332 0.0000 35267.2806 -52805.2899 308.9900 -88072.5705 -52621.5250 309.9499 -11964.2616 94.9486 454644.0332 -12.4470 -11.1893 SMD 2356300 -17.243 -5.90118 -17.8955 0 0 -100.565 PRESSURE: 2356300 -11983.6 -91.8071 197.628 -91.8071 -11466.9 -147.75 196.799 -135.525 -13226.9 GPRESSURE: 2356300 672.666 -77.3519 215.267 -49.4037 598.674 -194.906 79.7932 -97.4701 -1240.82 PRESSAVG: 2356300 596.552 92.6242 37.3848 92.6242 692.519 -39.2466 35.5612 -24.6668 -1234.23 GPRESSAVG: 2356300 594.782 94.902 34.1456 89.3722 705.077 -38.0986 36.1138 -23.2592 -1236.14 ENERGY: 2356300 6399.0856 12374.9755 5039.8502 251.5215 -113242.2171 1191.3248 2.5487 0.0000 35157.8017 -52825.1090 308.0308 -87982.9107 -52649.2811 309.6867 -12225.7963 10.1720 455127.4660 18.2810 21.2401 SMD 2356400 -17.228 -5.9274 -18.2079 0 -0 7.61328 PRESSURE: 2356400 -12286.1 -361.856 -186.143 -361.856 -11727.8 -145.638 -179.954 -133.891 -13704.7 GPRESSURE: 2356400 147.394 -177.019 19.1101 -45.0207 644.216 -36.9112 3.28017 -53.8866 -1404.89 PRESSAVG: 2356400 626.563 -31.0901 41.682 -31.0901 584.119 -56.5787 45.9764 -45.6814 -1228.71 GPRESSAVG: 2356400 627.281 -26.49 42.5795 -23.0503 586.491 -52.4196 49.162 -43.8557 -1231.12 ENERGY: 2356400 6374.6742 12356.3838 5051.3969 251.5047 -113300.6569 1091.3776 2.7944 0.0000 35337.2022 -52835.3232 309.6026 -88172.5253 -52646.8221 310.6123 -12572.8481 -204.4261 455071.0439 -6.0090 -5.7817 SMD 2356500 -17.0744 -6.14204 -18.4286 0 -0 83.9267 PRESSURE: 2356500 -11342.6 -104.672 64.7631 -104.672 -11620.3 270.875 67.091 281.305 -13209.5 GPRESSURE: 2356500 774.154 -109.421 274.329 -58.6682 585.6 163.503 38.0187 242.537 -1124.87 PRESSAVG: 2356500 644.866 -25.5819 39.5363 -25.5819 590.607 -89.0607 43.0245 -76.2415 -1210.34 GPRESSAVG: 2356500 637.096 -34.0505 53.6543 -26.9265 587.835 -97.452 29.2798 -72.8091 -1205.12 ENERGY: 2356500 6436.9797 12348.0754 5085.4120 235.7735 -113237.3550 1023.2707 2.6402 0.0000 35349.1015 -52756.1020 309.7068 -88105.2035 -52573.9304 310.6729 -12057.4664 78.2944 454642.7370 8.3765 6.6031 SMD 2356600 -17.1152 -6.22326 -18.1139 0 0 -25.7266 PRESSURE: 2356600 -12338.5 -322.517 -76.0482 -322.517 -12169.5 -200.68 -76.2199 -186.299 -13921.7 GPRESSURE: 2356600 321.855 -79.0055 278.926 -204.778 186.28 -181.244 137.453 58.1389 -1564.76 PRESSAVG: 2356600 542.874 2.46702 -110.288 2.46702 530.962 -67.2569 -110.775 -56.4885 -1038.62 GPRESSAVG: 2356600 541.795 -2.35322 -125.098 -5.27959 531.265 -63.0488 -105.151 -55.8054 -1037.49 ENERGY: 2356600 6422.2688 12243.0433 5029.7468 246.3224 -112942.6500 811.2739 1.5672 0.0000 35431.6738 -52756.7539 310.4303 -88188.4277 -52573.2430 310.6232 -12809.8910 -352.2073 455615.9878 11.7373 11.8573 SMD 2356700 -17.2276 -6.26699 -18.0886 0 0 -34.8832 PRESSURE: 2356700 -12390.9 -78.3593 60.3624 -78.3593 -11509.4 -92.7138 56.6053 -78.0913 -13128.1 GPRESSURE: 2356700 526.939 -61.428 216.171 110.41 769.075 -64.5544 440.747 -2.48179 -725.92 PRESSAVG: 2356700 468.118 -81.8294 13.3616 -81.8294 573.782 -55.2949 9.9384 -40.451 -1117.31 GPRESSAVG: 2356700 473.61 -83.5066 16.2823 -63.6991 571.988 -55.1093 5.24874 -41.4409 -1125.6 ENERGY: 2356700 6527.4498 12286.3087 5046.0172 239.3475 -113264.0922 1224.7830 1.9463 0.0000 35206.3659 -52731.8738 308.4563 -87938.2397 -52546.1950 309.9670 -12342.8373 190.0314 455182.5944 -25.1378 -26.6681 SMD 2356800 -17.7001 -6.04369 -18.2636 0 -0 25.5754 PRESSURE: 2356800 -11122 -72.1588 163.875 -72.1588 -11210.8 118.194 165.723 123.047 -12931.4 GPRESSURE: 2356800 1046.24 -168.584 67.8642 -12.0094 676.381 68.3596 305.394 18.5973 -1120.55 PRESSAVG: 2356800 483.858 -6.20894 18.4376 -6.20894 613.153 -78.7141 19.1895 -68.3107 -1072.54 GPRESSAVG: 2356800 471.176 2.61064 14.0527 -10.5859 610.254 -85.1217 24.3032 -71.1878 -1074.93 ENERGY: 2356800 6359.8630 12257.7849 5035.0505 268.5932 -113291.7473 1389.7245 1.0480 0.0000 35346.6532 -52633.0299 309.6854 -87979.6830 -52450.0275 310.9067 -11754.7117 200.6923 455516.2973 8.1559 2.1671 SMD 2356900 -18.1019 -5.87444 -18.5504 0 -0 124.854 PRESSURE: 2356900 -11945.4 302.705 -86.887 302.705 -11131.5 -193.673 -83.566 -189.557 -12963 GPRESSURE: 2356900 442.745 1.22218 -217.028 32.3719 675.27 -9.91458 -228.758 -32.8986 -794.5 PRESSAVG: 2356900 332.76 34.938 -58.6058 34.938 694.966 16.8876 -58.2047 21.5413 -1059.36 GPRESSAVG: 2356900 340.928 29.3237 -58.5363 16.2788 697.877 25.6119 -54.3144 30.2601 -1054.77 ENERGY: 2356900 6465.5514 12177.0045 5073.9464 246.8081 -113596.9931 1377.1619 1.7639 0.0000 35611.0721 -52643.6847 312.0021 -88254.7568 -52457.9467 310.9467 -12013.3060 107.8381 454745.6456 -10.5444 -5.3211 SMD 2357000 -17.6686 -5.73428 -18.1997 0 -0 2.66957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2357000 -11690.5 461.305 -202.266 461.305 -11168.6 -140.469 -204.241 -135.957 -13275 GPRESSURE: 2357000 664.147 247.907 -157.104 222.178 760.85 -121.727 -101.974 -60.7301 -1059.51 PRESSAVG: 2357000 410.849 36.8029 -55.5433 36.8029 668.06 2.9195 -55.7066 6.10185 -1076.41 GPRESSAVG: 2357000 411.61 34.8436 -45.3345 50.235 674.315 5.72346 -60.12 -8.27778 -1071.03 TIMING: 2357000 CPU: 25181, 0.0229307/step Wall: 25181, 0.0229307/step, 31.2239 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2357000 6445.1547 12201.4683 5090.4845 255.5843 -113285.6211 1278.8723 0.8414 0.0000 35340.7250 -52672.4908 309.6335 -88013.2157 -52476.0089 310.4841 -12044.6747 121.8275 456417.7253 0.8338 4.9647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2357000 WRITING COORDINATES TO DCD FILE AT STEP 2357000 WRITING COORDINATES TO RESTART FILE AT STEP 2357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2357000 FINISHED WRITING RESTART VELOCITIES SMD 2357100 -16.8862 -5.84492 -18.2121 0 -0 6.63425 PRESSURE: 2357100 -12028.4 -82.6126 -93.4127 -82.6126 -11712.3 -713.733 -95.1838 -707.018 -13345.1 GPRESSURE: 2357100 365.521 -73.5059 -300.48 -109.997 182.335 -505.876 1.90332 -551.19 -1446.51 PRESSAVG: 2357100 428.422 -85.7068 10.6647 -85.7068 642.065 -84.3301 8.84922 -77.4619 -1096.32 GPRESSAVG: 2357100 425.152 -76.1592 8.93666 -76.6039 640.075 -95.4417 5.63509 -72.7989 -1101.55 ENERGY: 2357100 6365.0345 12313.3273 5080.8830 242.3462 -113258.2068 1216.0401 1.0421 0.0000 35396.2044 -52643.3292 310.1195 -88039.5336 -52452.6764 310.1162 -12361.9550 -299.5507 456500.9350 -8.6107 -12.1060 SMD 2357200 -17.0576 -5.89314 -17.9428 0 0 -87.2494 PRESSURE: 2357200 -11606.5 148.225 274.365 148.225 -10924 -51.0842 273.879 -45.9932 -12564.6 GPRESSURE: 2357200 800.091 62.3855 156.986 85.1614 1197.8 -27.3983 134.021 -45.1972 -505.641 PRESSAVG: 2357200 428.353 -29.2095 -66.4346 -29.2095 785.614 -131.765 -68.1789 -128.191 -1230.78 GPRESSAVG: 2357200 422.396 -30.8962 -69.7614 -29.8005 789.105 -114.479 -66.3107 -142.014 -1230.9 ENERGY: 2357200 6298.7283 12306.9122 5134.3282 265.8599 -113562.2093 1381.8325 1.3160 0.0000 35541.5937 -52631.6386 311.3933 -88173.2323 -52442.3931 310.7727 -11698.3916 497.4181 455355.5287 -5.6037 -6.4675 SMD 2357300 -17.2825 -5.98052 -18.3178 0 -0 42.648 PRESSURE: 2357300 -11579.8 16.2554 -157.712 16.2554 -11524.5 -85.4072 -154.33 -68.8348 -13808 GPRESSURE: 2357300 749.517 -18.6663 -24.6306 181.371 722.5 -254.579 -44.702 -156.879 -1509.96 PRESSAVG: 2357300 532.773 105.389 -10.2325 105.389 755.288 -45.6867 -7.54113 -34.7061 -1220.98 GPRESSAVG: 2357300 544.736 97.968 -15.2095 92.0656 746.657 -57.746 -4.47033 -26.1185 -1215.93 ENERGY: 2357300 6434.2843 12234.1412 5074.9630 242.8878 -113409.3068 1329.8114 1.3077 0.0000 35425.9871 -52665.9243 310.3805 -88091.9114 -52477.3854 310.7718 -12304.0928 -12.6487 455550.6120 22.3602 25.1531 SMD 2357400 -17.2467 -5.53771 -18.7772 0 -0 201.909 PRESSURE: 2357400 -11473.1 -271.184 -80.0929 -271.184 -11195 -166.809 -80.4375 -146.426 -13477.5 GPRESSURE: 2357400 704.716 -259.831 -82.2705 -189.019 1133.25 -57.1878 -28.4627 -120.477 -1118.98 PRESSAVG: 2357400 506.42 -42.5722 -64.6024 -42.5722 787.381 -125.689 -64.144 -107.222 -1250.44 GPRESSAVG: 2357400 497.496 -35.2199 -60.703 -41.307 792.709 -112.978 -62.2906 -107.7 -1249.58 ENERGY: 2357400 6418.3920 12208.4380 5067.5706 242.7138 -113182.8621 1269.9518 1.2982 0.0000 35376.2096 -52598.2880 309.9443 -87974.4976 -52412.9914 310.9719 -12048.5148 239.6614 454656.6946 14.4536 13.5431 SMD 2357500 -17.1526 -5.23481 -19.1681 0 -0 337.348 PRESSURE: 2357500 -11699.9 245.879 86.0892 245.879 -11490.1 313.645 76.647 337.29 -13429.4 GPRESSURE: 2357500 533.497 -18.4598 146.109 25.7648 873.737 251.207 -23.6734 80.5064 -1096 PRESSAVG: 2357500 470.927 17.2168 18.2022 17.2168 775.664 -7.88924 13.4868 14.6979 -1256.78 GPRESSAVG: 2357500 473.632 12.8142 24.6119 13.4295 768.669 -10.0812 10.1965 23.9757 -1265.49 ENERGY: 2357500 6425.0056 12255.8595 5018.5067 234.7002 -112837.0989 983.7640 1.4958 0.0000 35324.6099 -52593.1570 309.4923 -87917.7669 -52407.6154 310.1916 -12206.4755 103.7433 455865.3320 -3.3949 -7.7303 SMD 2357600 -16.9004 -5.47638 -18.7829 0 -0 203.188 PRESSURE: 2357600 -12494.7 22.4737 143.129 22.4737 -11449.4 201.895 138.71 215.053 -13137.7 GPRESSURE: 2357600 -180.335 -192.6 37.4595 -97.9937 434.701 258.043 34.6469 266.979 -1240.57 PRESSAVG: 2357600 456.186 44.9745 3.92821 44.9745 683.083 48.8805 -3.98647 68.9583 -1117.57 GPRESSAVG: 2357600 460.65 51.7692 3.6733 40.9069 676.732 41.1605 -5.04084 68.7519 -1117.82 ENERGY: 2357600 6410.4489 12298.2690 5059.9759 250.7172 -112813.8113 938.0296 1.0655 0.0000 35305.7983 -52549.5070 309.3274 -87855.3052 -52369.3044 310.1869 -12360.6161 -328.7332 456946.4175 7.2317 6.5215 SMD 2357700 -17.346 -5.95611 -18.1969 0 0 -0.724583 PRESSURE: 2357700 -11119.4 24.799 362.764 24.799 -11195.4 -307.097 360.455 -296.511 -12720.9 GPRESSURE: 2357700 653.412 -76.2385 93.8806 -218.632 826.339 -189.263 203.377 -126.292 -971.139 PRESSAVG: 2357700 523.045 11.2516 30.2801 11.2516 663.323 -12.0995 24.4922 1.87101 -1136.75 GPRESSAVG: 2357700 515.785 14.3964 20.05 13.0709 657.566 -15.9743 28.331 -6.69602 -1134.3 ENERGY: 2357700 6353.8778 12200.8980 4975.1151 253.7288 -113107.9039 1175.4227 0.8322 0.0000 35546.8269 -52601.2024 311.4392 -88148.0292 -52414.3449 311.1686 -11678.5867 169.5374 456388.0824 16.5383 13.0182 SMD 2357800 -18.0305 -6.02996 -17.7571 0 0 -153.862 PRESSURE: 2357800 -11542.5 112.686 -95.6899 112.686 -11440.7 -167.448 -96.5374 -148.756 -13334.7 GPRESSURE: 2357800 553.039 30.5402 -158.286 -19.9714 843.329 33.8357 -99.7948 47.9354 -1045.73 PRESSAVG: 2357800 436.912 -5.53952 65.8841 -5.53952 692.881 -47.1321 64.0784 -33.666 -1128.39 GPRESSAVG: 2357800 442.189 -18.1317 68.6565 3.96796 705.003 -45.1649 58.3494 -25.3127 -1130.32 ENERGY: 2357800 6506.9433 12324.9930 5068.2405 256.3675 -113172.2192 1152.4090 1.5247 0.0000 35225.9054 -52635.8357 308.6275 -87861.7412 -52455.5940 310.6955 -12105.9840 116.8804 455866.9325 0.4674 5.6241 SMD 2357900 -18.1318 -6.45421 -17.5455 0 0 -227.72 PRESSURE: 2357900 -11612.8 192.975 138.381 192.975 -11628.7 -107.633 138.433 -90.8958 -13034.4 GPRESSURE: 2357900 659.75 157.046 54.21 -93.9327 583.824 -29.5425 -86.0757 -21.5805 -1213.7 PRESSAVG: 2357900 436.139 -10.2853 37.9022 -10.2853 709.5 -110.018 44.8849 -96.4183 -1171.07 GPRESSAVG: 2357900 438.32 -6.63335 46.8438 -14.8817 717.528 -100.317 41.9701 -101.192 -1172.8 ENERGY: 2357900 6446.9263 12135.9801 5010.8116 255.2384 -113235.9333 1154.2528 1.1837 0.0000 35574.0382 -52657.5023 311.6776 -88231.5405 -52467.5618 310.4218 -12092.0037 9.9594 455644.4279 -8.4761 -5.6502 SMD 2358000 -17.7424 -6.40325 -18.0855 0 0 -40.4787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2358000 -12216.4 407.184 108.598 407.184 -10927.5 -54.753 98.0657 -46.0113 -13636.9 GPRESSURE: 2358000 83.7599 124.757 -24.1129 148.474 806.701 -11.8817 -132.767 -15.6233 -1659.48 PRESSAVG: 2358000 356.193 -7.77481 47.033 -7.77481 902.413 21.1216 42.0251 31.6202 -1216.65 GPRESSAVG: 2358000 354.078 -6.24515 31.9694 -7.90696 899.236 10.2922 44.6699 44.4525 -1218.02 TIMING: 2358000 CPU: 25204, 0.0229983/step Wall: 25204, 0.0229983/step, 31.3096 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2358000 6460.1138 12336.8504 5084.3332 257.2266 -113113.0835 1041.1874 1.4696 0.0000 35188.2826 -52743.6199 308.2978 -87931.9025 -52554.4326 310.7103 -12260.2937 -256.3397 455621.3087 13.9849 11.7649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2358000 WRITING COORDINATES TO DCD FILE AT STEP 2358000 WRITING COORDINATES TO RESTART FILE AT STEP 2358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2358000 FINISHED WRITING RESTART VELOCITIES SMD 2358100 -17.5712 -5.91965 -18.4216 0 -0 75.9578 PRESSURE: 2358100 -12227.6 -57.3942 -264.117 -57.3942 -11390.4 7.55144 -277.252 12.7272 -12972.6 GPRESSURE: 2358100 405.998 -110.981 -213.114 -122.663 902.17 6.0091 -376.582 320.983 -750.725 PRESSAVG: 2358100 471.479 -38.8385 24.479 -38.8385 778.712 35.1102 11.1406 41.8345 -1245.6 GPRESSAVG: 2358100 468.315 -41.3807 39.028 -34.6818 775.035 34.2704 10.3987 33.8866 -1232.36 ENERGY: 2358100 6381.2106 12265.5087 5076.0254 246.6068 -113301.1695 1138.7522 1.4864 0.0000 35425.5169 -52766.0625 310.3763 -88191.5794 -52579.2023 310.0930 -12196.8675 185.8142 456301.5101 1.5310 3.6622 SMD 2358200 -17.5805 -6.25429 -18.1951 0 0 -3.08314 PRESSURE: 2358200 -12449.2 80.8106 -108.931 80.8106 -11229.6 -205.209 -118.753 -205.073 -13533.3 GPRESSURE: 2358200 123.504 -102.69 -113.143 66.7225 836.824 -104.32 -103.941 -141.6 -1351.19 PRESSAVG: 2358200 327.703 -4.27138 -92.6504 -4.27138 786.028 -97.6249 -106.226 -94.0193 -1107.08 GPRESSAVG: 2358200 333.332 -1.85822 -93.8196 -18.0979 782.506 -87.0518 -93.7949 -87.4528 -1112.22 ENERGY: 2358200 6543.5853 12333.6532 5052.2011 241.2284 -113218.3983 1103.8434 1.1703 0.0000 35176.5786 -52766.1379 308.1953 -87942.7165 -52586.5575 310.2084 -12404.0339 -130.2872 456927.3897 2.2155 1.2060 SMD 2358300 -17.6784 -6.40034 -17.907 0 0 -103.533 PRESSURE: 2358300 -11428 -47.7556 250.123 -47.7556 -10912.7 -346.476 244.191 -338.14 -13225.2 GPRESSURE: 2358300 1046.29 41.8593 180.834 20.0284 1091.72 -306.14 233.846 -34.407 -1029.41 PRESSAVG: 2358300 389.377 -16.5138 -27.1091 -16.5138 727.644 -86.6357 -33.9121 -85.7429 -1157.02 GPRESSAVG: 2358300 367.348 -8.08978 -32.1344 -5.22809 734.284 -90.2935 -38.3145 -85.9773 -1160.67 ENERGY: 2358300 6468.7287 12152.1272 5015.0546 238.4553 -113321.9849 1127.1349 1.8106 0.0000 35483.5047 -52835.1687 310.8844 -88318.6734 -52646.6818 310.3037 -11855.2980 369.5350 455777.4447 -13.3336 -19.6787 SMD 2358400 -17.5329 -6.34205 -17.7792 0 0 -148.257 PRESSURE: 2358400 -11939.8 -290.996 -65.1455 -290.996 -11254 -60.3185 -67.5955 -48.2102 -13469 GPRESSURE: 2358400 434.498 -286.226 -66.0107 -386.579 895.851 -9.06728 -9.41607 95.191 -1037.73 PRESSAVG: 2358400 521.365 -73.4895 8.13341 -73.4895 704.891 8.97009 1.40917 16.4695 -1180.22 GPRESSAVG: 2358400 529.47 -78.9193 5.25338 -78.9049 700.118 14.6418 -0.119732 -1.96172 -1178.39 ENERGY: 2358400 6398.0549 12156.8798 5022.4446 247.3301 -113456.5509 1125.4110 1.4363 0.0000 35614.1581 -52890.8361 312.0291 -88504.9943 -52699.4709 309.8939 -12220.9407 97.5406 455066.9842 15.3450 17.0663 SMD 2358500 -17.9308 -6.25068 -18.1968 0 0 -3.54684 PRESSURE: 2358500 -11184.9 -88.8229 -222.017 -88.8229 -11604.7 -55.1595 -225.864 -42.4742 -13076.3 GPRESSURE: 2358500 640.793 -191.466 -45.0199 -122.675 349.915 -19.5227 65.1373 57.839 -1083.39 PRESSAVG: 2358500 522.989 -1.0271 -161.401 -1.0271 636.39 -128.56 -163.878 -114.259 -1198.62 GPRESSAVG: 2358500 524.638 -7.43134 -165.181 -2.33789 637.621 -138.73 -161.044 -101.764 -1200.81 ENERGY: 2358500 6372.1968 12287.6084 5057.6742 240.9663 -113473.2936 1170.3710 1.2240 0.0000 35455.2469 -52888.0060 310.6368 -88343.2529 -52695.8627 310.7423 -11955.3016 -30.8929 455435.9476 -13.0812 -12.8506 SMD 2358600 -18.1336 -5.99583 -18.4767 0 -0 93.3328 PRESSURE: 2358600 -11792.3 -109.141 -0.297994 -109.141 -11329.6 -245.28 13.3673 -240.004 -13588.5 GPRESSURE: 2358600 306.222 -86.8438 118.871 -101.174 510.917 -223.024 -38.036 13.5872 -1615.91 PRESSAVG: 2358600 572.128 -29.3122 -50.0932 -29.3122 618.933 17.9535 -44.0655 24.8912 -1151.12 GPRESSAVG: 2358600 578.681 -30.3186 -43.6286 -26.9677 618.378 30.1921 -49.586 18.2888 -1149.57 ENERGY: 2358600 6393.8266 12182.3917 5002.4309 259.4836 -113169.4255 1044.1442 0.7242 0.0000 35426.0907 -52860.3337 310.3814 -88286.4244 -52671.0653 310.3724 -12236.8103 -266.2556 457319.6575 13.3144 15.8303 SMD 2358700 -17.3114 -5.95181 -18.2581 0 -0 17.0503 PRESSURE: 2358700 -11758.7 -296.611 -149.203 -296.611 -11658.8 -351.365 -147.043 -335.391 -13291.1 GPRESSURE: 2358700 408.135 -16.0934 -167.941 26.7871 334.125 -401.253 -164.432 -94.118 -1165.39 PRESSAVG: 2358700 536.792 -37.5011 -52.1389 -37.5011 599.754 -185.568 -51.1888 -171.363 -1139.89 GPRESSAVG: 2358700 538.237 -35.4907 -49.162 -30.1628 600.215 -196.753 -54.4071 -158.708 -1132.76 ENERGY: 2358700 6430.1807 12121.0002 5005.8652 247.3470 -113206.0590 1244.4001 1.2344 0.0000 35189.8101 -52966.2212 308.3112 -88156.0314 -52779.4382 309.0161 -12236.2153 -141.0417 457054.7310 -1.1140 1.8960 SMD 2358800 -17.0039 -5.99828 -18.2601 0 -0 17.3929 PRESSURE: 2358800 -11591.7 -110.838 -112.243 -110.838 -11445.7 -2.08181 -112.225 9.15227 -13153.1 GPRESSURE: 2358800 566.643 33.7692 -134.954 -79.5239 546.905 38.4339 12.0797 -137.262 -1036.98 PRESSAVG: 2358800 538.519 -100.947 -55.0932 -100.947 574.979 -168.575 -54.8006 -156.118 -1125.02 GPRESSAVG: 2358800 537.705 -95.5737 -62.9882 -103.756 583.691 -160.22 -57.503 -170.723 -1132.01 ENERGY: 2358800 6493.9282 12159.1788 5025.2098 242.6454 -113430.9195 1196.4230 0.7778 0.0000 35298.5502 -53014.2062 309.2639 -88312.7564 -52829.7583 309.7524 -12063.5170 25.5244 455487.8284 -3.8416 -3.5377 SMD 2358900 -17.4803 -6.09262 -18.1177 0 0 -32.4183 PRESSURE: 2358900 -11480.9 125.391 366.358 125.391 -11496.7 -297.804 373.038 -293.425 -13380.3 GPRESSURE: 2358900 702.254 110.57 208.868 149.604 528.349 -231.286 187.975 -262.277 -1241.97 PRESSAVG: 2358900 662.767 13.3727 -76.8945 13.3727 552.73 -135.046 -70.5296 -128.714 -1172.13 GPRESSAVG: 2358900 662.577 6.54756 -66.84 5.25142 546.167 -131.196 -55.3045 -127.935 -1169.17 ENERGY: 2358900 6452.7640 12236.4502 5070.0479 245.8877 -113182.9483 1047.8064 1.4560 0.0000 35130.2778 -52998.2582 307.7896 -88128.5361 -52811.7837 309.7111 -12119.2852 -3.7892 455114.6115 14.4551 13.1919 SMD 2359000 -17.8699 -6.29593 -17.4981 0 0 -248.008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2359000 -11551.7 -18.1771 -146.884 -18.1771 -11272.8 -325.365 -137.653 -325.66 -13837.3 GPRESSURE: 2359000 1033 -84.5467 -133.47 92.0163 972.712 -119.094 -94.4097 -210.319 -1371.2 PRESSAVG: 2359000 702.897 -26.3012 35.3364 -26.3012 544.409 -189.254 41.2988 -188.433 -1205.93 GPRESSAVG: 2359000 700.238 -27.729 35.4389 -27.491 544.443 -191.501 31.8467 -178.833 -1198.26 TIMING: 2359000 CPU: 25227.1, 0.0230464/step Wall: 25227.1, 0.0230464/step, 31.3687 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2359000 6536.8607 12350.5348 5025.2818 254.1259 -113468.1643 1215.1496 2.5284 0.0000 35154.4915 -52929.1917 308.0018 -88083.6832 -52743.7408 309.7333 -12220.6240 211.5031 454671.3844 13.7907 15.4742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2359000 WRITING COORDINATES TO DCD FILE AT STEP 2359000 WRITING COORDINATES TO RESTART FILE AT STEP 2359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2359000 FINISHED WRITING RESTART VELOCITIES SMD 2359100 -18.2758 -6.30151 -17.7266 0 0 -168.958 PRESSURE: 2359100 -11645.8 298.836 -20.9121 298.836 -11320 -328.944 6.18009 -320.353 -13549.3 GPRESSURE: 2359100 555.246 103.998 60.9833 25.7211 566.115 -197.919 254.029 0.142073 -1242.91 PRESSAVG: 2359100 574.679 -24.2609 40.7004 -24.2609 799.974 -127.655 56.1665 -122.218 -1429.17 GPRESSAVG: 2359100 573.047 -24.8146 40.8848 -18.9883 797.907 -128.271 51.5479 -119.033 -1441.15 ENERGY: 2359100 6416.9387 12365.2591 4995.0203 247.0029 -113252.6545 1031.9262 3.3833 0.0000 35250.3733 -52942.7508 308.8418 -88193.1241 -52754.3742 309.8836 -12171.7189 -40.5154 455651.8093 -18.1720 -23.3984 SMD 2359200 -18.076 -6.55657 -17.7876 0 0 -148.128 PRESSURE: 2359200 -11047.4 142.233 -251.409 142.233 -11106.3 -340.326 -242.88 -327.824 -13193.1 GPRESSURE: 2359200 903.43 97.3871 -96.1948 -11.1237 880.769 -345.656 -34.5076 -321.081 -1027.83 PRESSAVG: 2359200 575.513 71.1125 73.2749 71.1125 763.855 -161.96 84.8439 -148.679 -1268.76 GPRESSAVG: 2359200 573.459 75.3323 67.1134 67.7448 762.672 -170.138 95.4462 -148.615 -1268.62 ENERGY: 2359200 6480.5268 12229.9966 4980.4722 250.4203 -113274.8777 1088.7661 3.3565 0.0000 35310.4911 -52930.8479 309.3686 -88241.3391 -52750.4765 309.1494 -11782.2736 252.1233 454891.1691 23.5352 22.5042 LDB: ============= START OF LOAD BALANCING ============== 25239.3 LDB: ============== END OF LOAD BALANCING =============== 25239.3 SMD 2359300 -17.8211 -6.60273 -17.4594 0 0 -262.475 PRESSURE: 2359300 -11018.6 278.035 -315.468 278.035 -11303.4 -30.7523 -311.704 -16.8205 -13081.7 GPRESSURE: 2359300 918.293 19.6508 -237.871 105.588 929.758 -10.1001 -38.7298 97.5283 -881.564 PRESSAVG: 2359300 480.99 14.4031 -17.2834 14.4031 704.422 -87.9774 -11.74 -71.8479 -1177.38 GPRESSAVG: 2359300 484.501 10.0464 -16.6652 8.56502 713.369 -87.2281 -17.2397 -76.202 -1178.92 ENERGY: 2359300 6396.1924 12221.0771 5027.2755 241.5392 -113400.5505 1302.4773 4.1580 0.0000 35334.5707 -52873.2604 309.5795 -88207.8311 -52684.1090 309.4627 -11801.2389 322.1625 454495.9641 2.6773 6.3154 LDB: ============= START OF LOAD BALANCING ============== 25241.6 LDB: TIME 25241.6 LOAD: AVG 1.50683 MAX 1.53886 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22505 LDB: TIME 25241.6 LOAD: AVG 1.50683 MAX 1.53886 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22505 LDB: ============== END OF LOAD BALANCING =============== 25241.6 SMD 2359400 -17.2777 -6.58687 -17.7837 0 0 -150.18 PRESSURE: 2359400 -11980.7 -165.368 287.862 -165.368 -11969.5 -171.447 295.506 -153.536 -12820.7 GPRESSURE: 2359400 276.11 -154.243 88.5872 -102.77 366.261 -153.458 262.906 1.06037 -918.164 PRESSAVG: 2359400 615.416 107.138 111.794 107.138 528.591 -133.122 117.293 -116.51 -1153.89 GPRESSAVG: 2359400 619.303 107.779 118.82 112.927 530.847 -136.634 119.809 -114.974 -1146.43 ENERGY: 2359400 6416.3563 12169.1754 5028.8243 267.3655 -113354.2114 1174.5844 4.1867 0.0000 35315.2229 -52978.4959 309.4100 -88293.7188 -52790.7816 309.5517 -12256.9873 -91.9310 455202.1525 -3.2929 1.2394 SMD 2359500 -17.0937 -6.06867 -18.7162 0 -0 173.431 PRESSURE: 2359500 -11689.6 288.427 256.954 288.427 -11406.2 -78.7253 249.945 -64.9684 -13314.2 GPRESSURE: 2359500 682.135 252.076 -4.78006 59.5787 861.613 -243.502 -63.0337 27.5316 -1216.22 PRESSAVG: 2359500 539.011 19.0794 124.341 19.0794 558.827 -132.878 122.841 -117.413 -1130.52 GPRESSAVG: 2359500 533.685 28.4055 112.142 14.7271 549.741 -134.722 128.003 -112.044 -1132.79 ENERGY: 2359500 6466.1491 12229.4659 5051.4463 237.8411 -113344.8721 1220.8201 3.0510 0.0000 35124.1096 -53011.9890 307.7356 -88136.0986 -52827.4288 309.5492 -12136.6652 109.1759 455892.1624 -10.8937 -16.4541 SMD 2359600 -17.4099 -5.54095 -18.6772 0 -0 159.517 PRESSURE: 2359600 -11871.3 -15.5312 125.613 -15.5312 -12122.7 -170.874 116.669 -161.022 -13584 GPRESSURE: 2359600 382.912 28.6859 -88.9502 -24.7852 300.893 -111.165 60.6812 -51.6208 -1315.94 PRESSAVG: 2359600 599.148 43.4215 86.5713 43.4215 509.851 -153.357 80.2688 -142.202 -1080.53 GPRESSAVG: 2359600 602.436 39.5007 94.7474 50.4131 508.715 -148.314 75.0944 -149.881 -1082.25 ENERGY: 2359600 6397.8244 12239.7874 4998.0515 239.5295 -113302.9349 1047.6691 2.8942 0.0000 35330.3007 -53046.8782 309.5421 -88377.1789 -52856.4201 308.9717 -12525.9922 -210.7115 455986.8521 9.4907 9.6335 SMD 2359700 -17.6199 -6.15344 -18.4428 0 -0 77.7588 PRESSURE: 2359700 -10981.9 -44.7944 -14.062 -44.7944 -11425.9 -328.088 -18.2052 -322.733 -12630.4 GPRESSURE: 2359700 1005.55 -239.692 273.68 -28.5076 774.786 -185.049 133.498 -107.228 -791.07 PRESSAVG: 2359700 572.668 -44.5621 66.992 -44.5621 425.274 -206.423 58.6653 -197.971 -1107.56 GPRESSAVG: 2359700 566.097 -47.6459 66.7411 -45.8521 431.485 -212.879 64.6192 -199.889 -1116.54 ENERGY: 2359700 6375.1622 12210.6635 5103.4054 242.9544 -113479.7533 1121.3720 3.6253 0.0000 35318.8995 -53103.6709 309.4422 -88422.5704 -52911.0915 307.7493 -11679.3879 329.7566 455499.2476 -36.5387 -39.6516 SMD 2359800 -17.9421 -5.87796 -17.7851 0 0 -151.098 PRESSURE: 2359800 -11319.8 -103.545 140.848 -103.545 -10865.8 -536.934 141.535 -531.2 -13254.5 GPRESSURE: 2359800 632.421 -193.48 96.3851 50.8974 800.705 -366.209 169.646 -271.073 -1170.52 PRESSAVG: 2359800 547.709 -22.171 69.6634 -22.171 584.012 -129.362 70.1939 -124.064 -1096.97 GPRESSAVG: 2359800 552.56 -25.541 70.2546 -13.5551 572.165 -124.57 61.9704 -115.182 -1086.79 ENERGY: 2359800 6554.8035 12197.7841 5072.7865 218.9818 -113685.1858 1343.7210 2.2860 0.0000 35184.5602 -53110.2628 308.2652 -88294.8229 -52926.5968 308.6038 -11813.3899 87.5353 455468.2431 11.5837 12.6456 SMD 2359900 -17.7519 -5.86855 -17.6497 0 0 -198.454 PRESSURE: 2359900 -11846.1 -161.924 -196.214 -161.924 -11392.8 -246.074 -202.59 -236.231 -13477.5 GPRESSURE: 2359900 291.782 -117.553 -24.1339 -170.916 286.98 -335.216 -17.1525 -95.2421 -1401.82 PRESSAVG: 2359900 629.858 -144.293 -31.8965 -144.293 561.92 -125.265 -29.1689 -119.608 -1195.71 GPRESSAVG: 2359900 643.219 -139.771 -32.9015 -143.225 572.104 -116.35 -20.8258 -128.855 -1192.67 ENERGY: 2359900 6495.7102 12244.3076 5043.9263 242.2263 -113654.0322 1257.5818 1.5267 0.0000 35319.3151 -53049.4382 309.4459 -88368.7533 -52862.4047 309.4438 -12238.8125 -274.3511 457030.4374 -1.3105 7.5515 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2360000 -17.3206 -5.5029 -18.2883 0 -0 23.0375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2360000 -11617.4 -89.2667 -282.791 -89.2667 -11188.2 -188.813 -295.209 -180.718 -13018.7 GPRESSURE: 2360000 868.388 48.3256 -222.577 10.1915 778.033 -133.631 -94.9863 -151.073 -1148.47 PRESSAVG: 2360000 634.526 -171.016 -46.8575 -171.016 500.535 -149.908 -54.7937 -142.95 -1150.45 GPRESSAVG: 2360000 629.527 -162.568 -53.3439 -189.896 500.678 -166.876 -62.1535 -138.575 -1150.65 TIMING: 2360000 CPU: 25250.2, 0.0230923/step Wall: 25250.2, 0.0230923/step, 31.4248 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360000 6338.4273 12184.3729 5017.3810 265.2333 -113746.1382 1459.5748 1.5240 0.0000 35351.0517 -53128.5733 309.7239 -88479.6250 -52942.1733 309.1409 -11941.4485 165.9831 456386.8741 -5.1303 -6.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2360000 WRITING COORDINATES TO DCD FILE AT STEP 2360000 WRITING COORDINATES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART VELOCITIES SMD 2360100 -17.2302 -5.0257 -18.3818 0 -0 55.1593 PRESSURE: 2360100 -11767.5 -398.317 122.05 -398.317 -11640.5 150.004 118.623 148.435 -13458.3 GPRESSURE: 2360100 757.493 -318.39 62.7145 -180.771 462.107 36.9052 150.026 5.54015 -1415.2 PRESSAVG: 2360100 644.819 -94.4516 -8.02039 -94.4516 564.215 -149.89 -14.9734 -148.993 -1305.34 GPRESSAVG: 2360100 644.919 -93.7196 -8.37241 -83.7165 561.519 -139.147 -17.4016 -155.361 -1314.93 ENERGY: 2360100 6430.6083 12170.1341 5081.1828 251.1833 -113326.5294 1300.9916 0.8031 0.0000 34964.1664 -53127.4598 306.3343 -88091.6261 -52942.9839 308.4839 -12288.7915 -65.1990 457031.4671 -32.1025 -36.1629 SMD 2360200 -17.3617 -5.34112 -18.6439 0 -0 145.874 PRESSURE: 2360200 -11976.7 148.736 380.545 148.736 -11254.7 169.856 382.144 176.572 -13297.4 GPRESSURE: 2360200 701.177 450.457 386.273 373.841 968.074 63.079 370.85 108.58 -1199.43 PRESSAVG: 2360200 561.413 -82.1831 30.1133 -82.1831 542.998 -78.1524 28.9714 -76.89 -1118.79 GPRESSAVG: 2360200 553.837 -89.595 34.0614 -77.8204 549.037 -79.0818 38.1332 -76.7978 -1110.56 ENERGY: 2360200 6396.6097 12229.3824 5033.9304 254.7574 -113575.7279 1257.3349 0.7060 0.0000 35279.6904 -53123.3166 309.0987 -88403.0070 -52932.3650 308.6774 -12176.2741 156.6065 456184.6112 -4.7923 -2.5620 SMD 2360300 -17.8632 -5.31714 -18.2273 0 -0 0.783872 PRESSURE: 2360300 -11538.5 31.4171 419.915 31.4171 -11486.5 263.754 436.677 251.889 -12968.6 GPRESSURE: 2360300 676.783 53.329 252.113 113.592 623.138 275.402 315.191 20.8854 -1113.86 PRESSAVG: 2360300 569.161 8.10541 64.6522 8.10541 495.654 -20.7295 66.9439 -15.7233 -1077.4 GPRESSAVG: 2360300 572.071 11.8247 67.8577 -2.47241 484.755 -18.1649 57.1269 -20.214 -1080.35 ENERGY: 2360300 6376.7437 12258.2927 5025.4089 262.5501 -113542.5799 1315.5817 0.7411 0.0000 35227.5329 -53075.7287 308.6417 -88303.2615 -52886.6186 308.2732 -11997.8561 62.0190 456407.0594 -4.1964 -7.8421 SMD 2360400 -17.3096 -5.69245 -17.5863 0 0 -222.214 PRESSURE: 2360400 -11833.5 -237.793 -296.343 -237.793 -11839.6 -34.2239 -294.492 -25.964 -13498.9 GPRESSURE: 2360400 422.62 -27.3152 -154.325 -162.388 721.673 17.223 -202.599 -30.5327 -1238.52 PRESSAVG: 2360400 671.79 -31.0506 -28.0341 -31.0506 425.475 -26.0035 -20.7343 -30.2124 -1098.85 GPRESSAVG: 2360400 662.876 -30.8187 -20.8489 -26.9221 439.423 -22.3046 -14.3171 -31.5624 -1094.66 ENERGY: 2360400 6347.2976 12186.1698 5011.9461 238.8776 -113369.1268 1145.7025 0.9000 0.0000 35353.1319 -53085.1013 309.7422 -88438.2332 -52900.5433 308.8343 -12390.6824 -31.4085 455734.2276 -0.5285 2.5456 SMD 2360500 -17.1603 -5.70766 -17.9529 0 0 -95.2344 PRESSURE: 2360500 -11357.9 -192.482 35.6598 -192.482 -12297.9 256.454 37.7548 266.045 -13859.9 GPRESSURE: 2360500 592.418 4.36802 -161.897 -219.683 -16.1417 253.97 76.7629 239.916 -1754.14 PRESSAVG: 2360500 612.227 33.6872 40.3308 33.6872 578.939 -78.1911 42.4967 -70.2521 -1096.16 GPRESSAVG: 2360500 614.494 23.7953 33.7858 36.885 580.637 -82.9156 34.6871 -69.2661 -1100.06 ENERGY: 2360500 6449.9302 12228.6082 5000.9895 240.1697 -113081.4909 914.5691 1.2133 0.0000 35140.4724 -53105.5385 307.8790 -88246.0108 -52917.6391 308.7725 -12505.2129 -392.6205 456853.2953 31.6677 31.6919 SMD 2360600 -17.8341 -6.14512 -18.1571 0 0 -24.6204 PRESSURE: 2360600 -11167.6 -152.089 15.3838 -152.089 -11322.2 196.711 14.0427 194.767 -12743.1 GPRESSURE: 2360600 856.36 -49.6973 64.2026 -144.253 653.961 231.87 -87.3935 169.794 -539.128 PRESSAVG: 2360600 580.225 -35.7063 -10.7716 -35.7063 438.231 -20.9971 -14.2533 -19.3422 -1044.55 GPRESSAVG: 2360600 583.922 -25.1138 -9.1305 -43.7299 434.442 -11.8315 -11.5666 -22.1466 -1041.84 ENERGY: 2360600 6329.2452 12154.1362 5118.1343 249.7033 -113181.0324 1123.3142 1.2294 0.0000 35019.1420 -53186.1278 306.8159 -88205.2698 -52994.5368 308.3982 -11744.3360 323.7310 455721.3049 -8.6987 -7.8246 SMD 2360700 -17.9084 -6.29926 -17.912 0 0 -110.134 PRESSURE: 2360700 -11973.9 -520.383 -69.006 -520.383 -12588.7 -441.36 -71.3613 -438.084 -13730.4 GPRESSURE: 2360700 295.09 -307.446 -61.1324 -343.152 198.619 -327.032 -159.287 -124.701 -1521.37 PRESSAVG: 2360700 519.217 -165.487 91.4839 -165.487 549.492 -96.1987 89.7753 -94.6881 -1049 GPRESSAVG: 2360700 529.611 -168.468 88.6392 -160.487 541.217 -103.734 90.0215 -88.4115 -1049.43 ENERGY: 2360700 6447.8519 12242.7349 5020.9723 242.3621 -113341.4082 972.6035 1.4237 0.0000 35233.1815 -53180.2783 308.6912 -88413.4597 -52992.0249 307.5486 -12764.3223 -342.5550 456958.0318 6.5694 7.1319 SMD 2360800 -18.0571 -6.07787 -17.6033 0 0 -217.701 PRESSURE: 2360800 -11979.3 -415.671 268.236 -415.671 -12339.7 -270.846 271.118 -265.572 -13416.8 GPRESSURE: 2360800 261.3 -239.559 6.81239 -213.776 68.2332 -187.336 -56.2297 -122.339 -1245.09 PRESSAVG: 2360800 706.607 -124.4 143.475 -124.4 461.253 -69.6168 142.66 -65.9007 -1076.12 GPRESSAVG: 2360800 690.77 -118.32 144.142 -119.18 463.654 -75.8683 146.272 -66.5357 -1082.53 ENERGY: 2360800 6370.2349 12342.8818 5010.9732 254.9206 -113063.8972 780.7173 1.2538 0.0000 35198.9640 -53103.9515 308.3914 -88302.9155 -52920.3647 309.3983 -12578.6108 -305.1851 456235.9961 30.5803 23.9657 SMD 2360900 -17.831 -5.54205 -18.1064 0 0 -43.2743 PRESSURE: 2360900 -11786.3 -31.6257 224.67 -31.6257 -11196.8 -272.792 231.729 -261.868 -13005.1 GPRESSURE: 2360900 486.553 -73.1507 86.956 8.33155 577.42 -123.149 65.7876 -75.2903 -1052.49 PRESSAVG: 2360900 557.969 -168.416 130.113 -168.416 488.135 -84.9661 148.44 -85.4553 -1047.51 GPRESSAVG: 2360900 560.486 -173.416 126.144 -174.812 481.441 -74.5002 144.238 -83.5566 -1052.19 ENERGY: 2360900 6376.9492 12245.9053 5107.2651 246.6999 -113433.6576 1102.6373 1.3070 0.0000 35230.1983 -53122.6957 308.6651 -88352.8940 -52933.7654 308.9035 -11996.0843 3.8266 455509.9437 -0.4675 -3.4201 SMD 2361000 -17.181 -5.08694 -18.3655 0 -0 46.3879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2361000 -10853.9 -399.759 378.563 -399.759 -11553.2 -110.508 380.092 -101.529 -13307.1 GPRESSURE: 2361000 1019.33 -408.153 163.154 -141.115 375.492 -102.715 157.631 138.957 -1013.98 PRESSAVG: 2361000 698.44 -76.0508 291.443 -76.0508 541.356 -109.562 295.449 -101.767 -1315.07 GPRESSAVG: 2361000 700.029 -85.1266 297.584 -67.5166 548.663 -110.671 289.968 -103.383 -1308.34 TIMING: 2361000 CPU: 25273.1, 0.0229409/step Wall: 25273.1, 0.0229409/step, 31.2124 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2361000 6417.8158 12187.3454 5044.8984 235.6093 -113483.6865 1180.4143 1.0263 0.0000 35350.7660 -53065.8112 309.7214 -88416.5772 -52877.5816 309.5812 -11904.7044 126.9473 456115.0195 -25.0915 -19.8825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2361000 WRITING COORDINATES TO DCD FILE AT STEP 2361000 WRITING COORDINATES TO RESTART FILE AT STEP 2361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2361000 FINISHED WRITING RESTART VELOCITIES SMD 2361100 -17.1104 -4.67474 -18.2761 0 -0 14.9794 PRESSURE: 2361100 -11696.3 -68.7509 256.607 -68.7509 -11481 69.7926 258.412 82.1415 -13495.9 GPRESSURE: 2361100 344.074 -73.2484 244.787 -150.022 572.674 -160.774 -17.2347 -49.8374 -1147.11 PRESSAVG: 2361100 613.288 -160.789 171.944 -160.789 639.555 -48.2049 175.516 -38.7443 -1288.68 GPRESSAVG: 2361100 615.132 -144.451 173.921 -168.819 645.646 -60.701 177.464 -35.7202 -1280.12 ENERGY: 2361100 6375.6453 12259.5438 4981.7795 266.7463 -113557.0921 1183.3653 1.5329 0.0000 35470.4689 -53018.0100 310.7702 -88488.4789 -52831.1529 309.7825 -12224.4031 -76.7885 455192.9451 -11.9461 -6.4474 SMD 2361200 -17.3543 -5.02971 -18.035 0 0 -69.1366 PRESSURE: 2361200 -11315.9 18.3867 248.266 18.3867 -11672.1 -101.087 250.359 -100.541 -13246.8 GPRESSURE: 2361200 659.74 -141.823 236.764 -33.6245 505.091 65.6153 147.406 -89.8211 -1197.28 PRESSAVG: 2361200 592.006 -67.6569 172.175 -67.6569 511.566 38.5164 178.495 44.0439 -1046.5 GPRESSAVG: 2361200 591.736 -82.1731 169.918 -64.4801 512.918 45.2396 170.456 38.0782 -1056.71 ENERGY: 2361200 6405.2372 12239.2181 5008.2775 242.7888 -113364.8731 1080.6339 1.1031 0.0000 35312.6070 -53075.0074 309.3871 -88387.6145 -52891.5323 310.2869 -12078.2671 -10.8168 455111.7286 19.0243 15.9812 SMD 2361300 -17.5412 -5.23237 -18.104 0 0 -45.5212 PRESSURE: 2361300 -11840.4 110.358 -13.9314 110.358 -11606.4 43.9572 -16.9217 40.4315 -13269.6 GPRESSURE: 2361300 627.242 72.5334 -5.73461 182.785 767.294 96.3025 92.8963 82.5233 -965.701 PRESSAVG: 2361300 673.413 -71.9607 92.9797 -71.9607 520.806 29.4926 92.0701 27.5081 -1214.3 GPRESSAVG: 2361300 675.768 -68.1737 85.5761 -73.6558 526.024 35.9399 107.467 29.8929 -1207.87 ENERGY: 2361300 6428.6842 12170.3178 5004.2179 268.9297 -113960.8766 1528.2073 2.1649 0.0000 35571.7313 -52986.6234 311.6574 -88558.3548 -52797.8253 310.3503 -12238.8062 142.9449 454863.2459 -6.6921 -2.0266 SMD 2361400 -17.3464 -5.42682 -18.4843 0 -0 86.2525 PRESSURE: 2361400 -11869.2 130.755 85.8942 130.755 -11773.3 -41.8176 84.5683 -35.3524 -13625.7 GPRESSURE: 2361400 601.28 119.684 206.389 94.9364 464.396 -73.2036 289.988 37.6043 -1448.79 PRESSAVG: 2361400 563.338 -46.7553 55.9134 -46.7553 539.652 12.5451 58.8288 10.4329 -1086.79 GPRESSAVG: 2361400 569.418 -39.0836 64.9915 -47.5634 542.511 9.94786 52.4027 18.373 -1085.22 ENERGY: 2361400 6424.7705 12281.5774 5019.2038 250.6988 -113358.5756 1115.5587 1.9804 0.0000 35317.0683 -52947.7178 309.4262 -88264.7860 -52760.0904 310.2150 -12422.7342 -127.7058 456402.2885 5.4015 8.9040 SMD 2361500 -16.9302 -5.88817 -18.646 0 -0 142.09 PRESSURE: 2361500 -11893.5 -100.697 230.14 -100.697 -12043.6 32.013 227.673 34.0101 -13605.7 GPRESSURE: 2361500 852.098 -37.6847 194.502 -53.7392 376.248 108.995 161.975 50.9756 -1326.19 PRESSAVG: 2361500 730.815 46.1681 54.464 46.1681 574.959 27.3142 54.1609 29.188 -1234.05 GPRESSAVG: 2361500 722.555 38.325 54.0729 47.5724 557.688 21.2176 59.3093 27.6096 -1233.83 ENERGY: 2361500 6529.9762 12126.7155 5057.1694 238.2175 -113677.7345 1415.8053 3.0299 0.0000 35372.8787 -52933.9421 309.9152 -88306.8208 -52746.9856 309.3838 -12514.2537 -32.6160 456687.5458 23.9070 15.4726 SMD 2361600 -16.9581 -5.929 -18.4069 0 -0 58.671 PRESSURE: 2361600 -11388.6 -3.96682 414.847 -3.96682 -11360.7 -37.3612 412.186 -39.449 -13308.8 GPRESSURE: 2361600 719.61 -63.1056 362.268 -64.0375 957.936 -114.253 331.366 -98.8927 -1016.12 PRESSAVG: 2361600 812.928 -1.51086 78.9818 -1.51086 451.715 -112.371 77.0226 -113.032 -1194.64 GPRESSAVG: 2361600 806.894 -10.3903 72.6096 2.13412 452.386 -106.475 83.135 -122.064 -1205.41 ENERGY: 2361600 6463.4628 12250.9750 5058.0653 273.9776 -113787.5160 1594.6051 0.9664 0.0000 35224.8980 -52920.5658 308.6186 -88145.4638 -52737.2778 309.4217 -12019.3935 220.4751 455877.8976 23.3348 17.9552 SMD 2361700 -17.5513 -5.3153 -18.16 0 0 -27.4331 PRESSURE: 2361700 -11033.3 21.8031 368.269 21.8031 -10846.2 -352.726 367.171 -358.764 -13097.1 GPRESSURE: 2361700 1176.8 242.825 324.393 229.185 1028.84 -230.889 312.666 -121.124 -718.29 PRESSAVG: 2361700 663.501 -76.5152 18.3335 -76.5152 574.389 -175.185 16.9391 -179.399 -1252.68 GPRESSAVG: 2361700 659.364 -66.6257 26.2914 -82.8886 578.271 -174.639 6.63592 -169.291 -1245.9 ENERGY: 2361700 6384.5896 12278.8655 4993.7521 252.7489 -113720.7718 1430.9053 1.1655 0.0000 35419.3227 -52959.4222 310.3221 -88378.7449 -52773.8496 309.6748 -11658.8642 495.7826 455682.0753 -4.9311 -2.7548 SMD 2361800 -17.4931 -5.15786 -18.3905 0 -0 52.2993 PRESSURE: 2361800 -11333.9 -379.886 579.304 -379.886 -11566.2 39.7142 575.002 31.4237 -13051.6 GPRESSURE: 2361800 863.55 -309.264 458.694 -333.871 369.361 90.388 366.783 -50.4677 -571.737 PRESSAVG: 2361800 614.734 -97.2868 93.2223 -97.2868 569.48 -54.0173 98.8471 -65.1846 -1224.36 GPRESSAVG: 2361800 631.339 -92.9747 81.6435 -89.8281 567.588 -58.5848 109.545 -69.7261 -1221.11 ENERGY: 2361800 6435.5025 12273.3521 5037.8508 252.4467 -113894.2266 1457.1319 1.8734 0.0000 35435.9139 -53000.1552 310.4674 -88436.0691 -52811.4722 309.5396 -11983.8839 220.3911 454596.4823 -13.3819 -7.3951 SMD 2361900 -16.953 -5.06352 -18.0666 0 0 -60.5857 PRESSURE: 2361900 -11539.3 -206.335 302.998 -206.335 -11208.6 -144.667 300.256 -147.013 -12859.3 GPRESSURE: 2361900 844.944 -184.001 194.124 -207.279 622.3 71.5737 194.8 95.3708 -774.264 PRESSAVG: 2361900 655.487 18.1747 129.047 18.1747 506.53 -106.259 126.117 -111.914 -1122.58 GPRESSAVG: 2361900 653.289 10.1613 139.951 8.14526 507.228 -107.03 113.176 -118.86 -1125 ENERGY: 2361900 6396.8895 12306.7607 5045.3580 241.3747 -113734.1555 1358.3479 1.9620 0.0000 35417.1419 -52966.3208 310.3030 -88383.4628 -52780.8185 310.7147 -11869.0914 230.9930 455190.0955 13.1475 11.8387 SMD 2362000 -17.4861 -5.2156 -17.9633 0 0 -96.803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2362000 -12096.4 -272.826 208.598 -272.826 -11844.4 -68.4506 205.223 -66.3119 -13844.3 GPRESSURE: 2362000 380.54 -145.839 79.8232 -77.7116 519.062 111.494 174.213 -43.8208 -1566.33 PRESSAVG: 2362000 581.467 30.0335 193.115 30.0335 515.715 -158.91 188.478 -154.747 -1113.48 GPRESSAVG: 2362000 579.202 30.0123 188.224 32.8105 518.954 -156.109 194.014 -139.354 -1114.78 TIMING: 2362000 CPU: 25296, 0.0229224/step Wall: 25296, 0.0229224/step, 31.1808 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2362000 6447.2930 12314.2388 5038.0449 265.3724 -113774.9192 1405.1635 1.2476 0.0000 35369.0886 -52934.4705 309.8820 -88303.5590 -52751.5373 310.5829 -12595.0411 -222.2421 454889.9445 -5.4334 -5.5412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2362000 WRITING COORDINATES TO DCD FILE AT STEP 2362000 WRITING COORDINATES TO RESTART FILE AT STEP 2362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2362000 FINISHED WRITING RESTART VELOCITIES SMD 2362100 -18.0158 -5.76952 -17.9133 0 0 -114.524 PRESSURE: 2362100 -11541 88.5619 454.865 88.5619 -12513.9 165.803 454.85 170.43 -13232.7 GPRESSURE: 2362100 1010.37 69.4595 254.968 -62.601 212.288 34.1871 254.592 131.274 -1053.75 PRESSAVG: 2362100 607.169 -67.8021 135.077 -67.8021 593.906 -7.25498 132.365 -2.05457 -1238.23 GPRESSAVG: 2362100 604.43 -71.4994 142.78 -63.7908 595.54 -4.41057 134.404 -10.6073 -1230.84 ENERGY: 2362100 6400.8985 12342.4432 5052.6061 255.2724 -113614.0842 1284.1135 0.6551 0.0000 35321.5115 -52956.5839 309.4651 -88278.0954 -52761.9576 309.9026 -12429.1983 56.3038 456354.8124 -12.3851 -10.2894 SMD 2362200 -18.1653 -5.95787 -17.7067 0 0 -186.66 PRESSURE: 2362200 -11403.5 94.2127 265.084 94.2127 -11634.5 309.463 276.337 300.896 -12952.5 GPRESSURE: 2362200 869.631 -60.0557 273.116 30.7579 680.439 209.919 304.649 267.109 -730.777 PRESSAVG: 2362200 611.194 -16.3241 236.053 -16.3241 577.555 9.63641 240.794 7.69623 -1239.89 GPRESSAVG: 2362200 608.621 -11.319 230.165 -27.0609 571.547 1.33434 241.655 2.31163 -1243.16 ENERGY: 2362200 6291.0449 12251.1870 5077.7736 246.2009 -113636.2922 1452.2542 0.7190 0.0000 35360.0172 -52957.0954 309.8025 -88317.1126 -52766.0040 309.2911 -11996.8700 273.0978 455625.7067 -17.0461 -20.9975 SMD 2362300 -17.7455 -5.89773 -18.0747 0 0 -59.1601 PRESSURE: 2362300 -11767.1 166.749 200.133 166.749 -11510 -110.05 197.176 -104.466 -13312.7 GPRESSURE: 2362300 632.453 249.658 234.21 114.199 610.612 -123.576 311.828 -291.668 -1288.24 PRESSAVG: 2362300 623.825 26.4978 109.531 26.4978 600.95 -73.5307 110.699 -72.7843 -1134.7 GPRESSAVG: 2362300 624.878 30.2961 108.509 42.4267 594.165 -69.1934 100.659 -65.8764 -1143.56 ENERGY: 2362300 6434.3083 12306.5030 5067.3342 264.3160 -113661.0570 1352.6287 0.6343 0.0000 35323.7317 -52911.6008 309.4846 -88235.3325 -52729.9425 310.3825 -12196.6017 -15.0593 456653.3591 30.0251 25.1621 SMD 2362400 -17.5534 -5.09946 -18.5006 0 -0 88.4333 PRESSURE: 2362400 -11222.3 88.113 233.995 88.113 -11381.3 79.0719 224.858 77.4193 -13299.2 GPRESSURE: 2362400 901.603 -0.635886 40.1304 66.2108 764.249 -71.2676 137.265 -321.371 -932.667 PRESSAVG: 2362400 599.475 -27.77 96.2916 -27.77 690.678 52.7437 88.8728 54.6178 -1338.05 GPRESSAVG: 2362400 604.299 -24.0941 90.82 -39.1546 683.878 54.8941 93.1266 54.0762 -1328.28 ENERGY: 2362400 6488.4919 12309.8774 5032.3697 247.0846 -114038.7955 1557.8024 0.8485 0.0000 35425.4842 -52976.8367 310.3761 -88402.3209 -52794.5758 309.7704 -11967.6054 244.3951 455566.0932 -15.9665 -13.3670 SMD 2362500 -17.3443 -4.61099 -18.8463 0 -0 208.197 PRESSURE: 2362500 -11395.8 -198.406 -57.5628 -198.406 -11276.1 -168.989 -66.8778 -172.175 -13195.9 GPRESSURE: 2362500 633.119 -135.334 8.13784 -79.8346 669.203 -295.719 52.8886 -118.199 -944.234 PRESSAVG: 2362500 610.857 -45.2171 36.5606 -45.2171 621.463 -50.6249 23.2618 -51.6695 -1245.6 GPRESSAVG: 2362500 605.45 -45.9424 47.3294 -45.4541 639.639 -52.1748 19.1946 -53.704 -1254.29 ENERGY: 2362500 6410.3830 12285.7225 5046.9365 237.3609 -113750.3493 1398.2133 0.7042 0.0000 35352.9756 -53018.0532 309.7408 -88371.0289 -52825.0942 310.2790 -11955.9492 119.3626 456839.0013 -4.4258 -3.0664 SMD 2362600 -17.3925 -4.63893 -18.3796 0 -0 45.7083 PRESSURE: 2362600 -12097.3 -75.7001 -58.0752 -75.7001 -11508.8 -95.197 -60.6772 -89.7562 -13059.5 GPRESSURE: 2362600 470.719 68.5735 -52.7979 140.026 386.053 44.7664 -79.0355 -113.235 -945.734 PRESSAVG: 2362600 550.893 -109.958 35.4945 -109.958 714.311 37.4736 39.1476 30.5063 -1248.7 GPRESSAVG: 2362600 558.426 -114.598 27.1499 -111.953 712.725 43.1178 43.6708 33.361 -1239.75 ENERGY: 2362600 6428.2718 12374.8275 5072.3273 235.5838 -113824.4768 1423.1027 0.7690 0.0000 35362.2193 -52927.3754 309.8218 -88289.5948 -52744.2282 310.4713 -12221.8440 -29.6538 456768.8347 5.5027 10.4660 SMD 2362700 -17.774 -5.29696 -18.3226 0 -0 25.5596 PRESSURE: 2362700 -12199.9 14.4148 99.489 14.4148 -10896.9 45.4324 98.1587 50.6269 -13501.1 GPRESSURE: 2362700 283.507 35.6815 -100.449 99.8056 1012.86 -6.34041 -36.395 86.2611 -1265.1 PRESSAVG: 2362700 554.146 19.8113 77.0581 19.8113 628.08 -10.3836 80.1239 -6.13067 -1129.98 GPRESSAVG: 2362700 556.238 16.6449 81.5769 22.0354 623.192 -21.0623 86.039 -0.197797 -1138 ENERGY: 2362700 6376.5747 12148.3281 5065.4960 249.1020 -113359.6692 1189.6371 0.6198 0.0000 35408.0288 -52921.8827 310.2231 -88329.9115 -52737.2631 310.2554 -12199.2872 10.4225 457645.3771 17.4140 13.8090 SMD 2362800 -18.1906 -6.0854 -17.9144 0 0 -116.603 PRESSURE: 2362800 -11845.2 -333.92 646.779 -333.92 -11993.6 -265.413 648.265 -265.477 -13595.2 GPRESSURE: 2362800 540.644 -121.563 310.928 -178.024 371.005 -109.467 469.552 -349.975 -1427.2 PRESSAVG: 2362800 590.785 -89.7622 81.4588 -89.7622 545.215 -25.0693 84.7117 -26.24 -1104.02 GPRESSAVG: 2362800 583.26 -90.9228 79.2233 -76.5976 551.867 -18.1886 79.8656 -35.5879 -1107.28 ENERGY: 2362800 6379.3849 12216.3093 5033.9353 256.9219 -113519.3789 1286.7726 0.3252 0.0000 35394.0600 -52951.6696 310.1007 -88345.7296 -52767.7015 310.0219 -12477.9971 -171.8492 456851.3208 10.6601 9.2815 SMD 2362900 -18.0774 -6.18674 -17.9212 0 0 -114.571 PRESSURE: 2362900 -11655.4 -88.7461 409.648 -88.7461 -11726.2 -48.2977 410.138 -46.7818 -13612.9 GPRESSURE: 2362900 939.439 79.6223 105.943 115.467 358.729 -29.1362 136.917 -30.6933 -1508.24 PRESSAVG: 2362900 567.036 -39.7365 68.756 -39.7365 614.436 -89.8765 73.2589 -87.6142 -1137.41 GPRESSAVG: 2362900 555.86 -36.4938 64.7011 -50.7232 610.083 -87.0333 80.3237 -90.0844 -1123.05 ENERGY: 2362900 6471.6406 12222.5849 5041.6631 255.6603 -113643.3617 1332.5396 0.5020 0.0000 35228.9501 -53089.8211 308.6542 -88318.7712 -52902.4175 310.0071 -12331.5034 -70.0241 456718.1923 14.6857 14.2990 SMD 2363000 -17.658 -6.08824 -18.137 0 0 -39.9398 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2363000 -11524.7 -240.611 457.617 -240.611 -11763.8 -187.388 453.206 -175.359 -13196.8 GPRESSURE: 2363000 894.348 26.5537 207.551 155.188 829.346 -107.618 176.007 54.6483 -843.967 PRESSAVG: 2363000 705.159 -17.3198 126.1 -17.3198 455.365 -53.6866 125.652 -44.9339 -1186.62 GPRESSAVG: 2363000 715.002 -18.0541 129.48 -15.9118 455.051 -54.9122 120.159 -40.8541 -1196.8 TIMING: 2363000 CPU: 25318.9, 0.0229228/step Wall: 25318.9, 0.0229228/step, 31.175 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2363000 6351.4562 12106.8726 4989.8728 245.3865 -113438.7881 1276.4150 0.7667 0.0000 35317.8439 -53150.1745 309.4330 -88468.0184 -52962.5126 308.6338 -12161.7776 293.2421 456715.8974 -8.6988 -8.9171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2363000 WRITING COORDINATES TO DCD FILE AT STEP 2363000 WRITING COORDINATES TO RESTART FILE AT STEP 2363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2363000 FINISHED WRITING RESTART VELOCITIES SMD 2363100 -17.5267 -5.84645 -18.272 0 -0 6.60034 PRESSURE: 2363100 -11219.5 -150.942 313.039 -150.942 -12054.3 -532.454 311.253 -523.85 -14045.5 GPRESSURE: 2363100 1017.68 23.8362 45.9065 -149.698 398.22 -430.04 267.596 -399.295 -1294.44 PRESSAVG: 2363100 604.822 -42.6114 186.395 -42.6114 658.754 -96.8607 182.902 -86.0219 -1210.87 GPRESSAVG: 2363100 596.138 -40.1134 188.908 -39.5548 659.929 -97.8044 178.096 -86.4174 -1200.16 ENERGY: 2363100 6393.7864 12270.6533 5110.5539 257.7167 -113820.3049 1417.7109 1.3066 0.0000 35057.0514 -53311.5256 307.1481 -88368.5770 -53125.2016 308.6892 -12439.7531 40.4858 455723.4356 17.5688 18.6348 SMD 2363200 -17.5357 -5.89332 -18.5963 0 -0 118.929 PRESSURE: 2363200 -11459.1 -145.54 432.882 -145.54 -11453.5 439.669 426.561 440.575 -13184.3 GPRESSURE: 2363200 875.679 -217.374 -37.126 -202.977 880.001 221.305 70.7572 126.54 -1022.2 PRESSAVG: 2363200 623.086 -20.6015 182.656 -20.6015 633.82 -40.4619 179.252 -32.4948 -1212.71 GPRESSAVG: 2363200 629.024 -22.0107 181.669 -27.7917 636.356 -40.2361 178.679 -34.9007 -1223.36 ENERGY: 2363200 6387.0537 12081.2020 5058.8153 260.1897 -113871.2699 1484.2019 1.2303 0.0000 35340.4386 -53258.1383 309.6309 -88598.5769 -53065.7877 308.7831 -12032.3296 244.4934 455373.6026 14.7333 14.0072 LDB: ============= START OF LOAD BALANCING ============== 25331.1 LDB: ============== END OF LOAD BALANCING =============== 25331.1 SMD 2363300 -17.9917 -5.89075 -18.5959 0 -0 118.41 PRESSURE: 2363300 -11732.1 74.2738 221.328 74.2738 -11380.7 383.092 223.496 387.343 -13205.8 GPRESSURE: 2363300 687.626 23.1488 129.379 188.972 958.615 119.405 102.553 136.838 -1034.44 PRESSAVG: 2363300 580.993 100.803 143.061 100.803 584.431 -37.0753 141.001 -32.6751 -1214.87 GPRESSAVG: 2363300 590.12 96.4316 145.293 97.9976 577.04 -41.2386 143.108 -38.7109 -1219.18 ENERGY: 2363300 6403.7273 12182.9552 5008.3659 259.0210 -113618.6395 1361.8849 2.1330 0.0000 35166.6270 -53233.9252 308.1081 -88400.5522 -53050.5346 308.2018 -12106.1756 203.9352 455864.3011 -16.4832 -17.3389 LDB: ============= START OF LOAD BALANCING ============== 25333.5 LDB: TIME 25333.5 LOAD: AVG 1.51927 MAX 1.56041 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23641 LDB: TIME 25333.5 LOAD: AVG 1.51927 MAX 1.56041 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23641 LDB: ============== END OF LOAD BALANCING =============== 25333.5 SMD 2363400 -17.8377 -5.88098 -18.5856 0 -0 114.492 PRESSURE: 2363400 -11300.9 256.048 120.226 256.048 -11240.5 -118.167 120.063 -112.04 -12351.8 GPRESSURE: 2363400 1186.98 259.727 -103.611 312.246 974.18 -130.942 87.0266 -7.84564 -423.263 PRESSAVG: 2363400 579.119 5.68182 109.487 5.68182 576.086 22.8853 119.738 21.2629 -1200.58 GPRESSAVG: 2363400 574.351 10.9041 104.634 18.3973 578.751 17.6869 123.525 27.8957 -1200.52 ENERGY: 2363400 6400.7750 12271.1420 5083.4467 244.5687 -113942.9098 1640.1862 2.0200 0.0000 35057.2154 -53243.5558 307.1495 -88300.7712 -53054.6538 308.6106 -11631.0566 579.2988 456388.9789 -15.1247 -15.8049 SMD 2363500 -17.4224 -6.00304 -17.936 0 0 -111.527 PRESSURE: 2363500 -11762.8 234.907 332.376 234.907 -11635.8 -119.357 341.055 -111.301 -12987.8 GPRESSURE: 2363500 560.982 -82.5901 326.202 -7.11468 399.552 -317.27 229.764 57.2851 -1140.52 PRESSAVG: 2363500 633.975 50.3132 120.159 50.3132 618.14 -82.4898 123.744 -76.54 -1263 GPRESSAVG: 2363500 634.695 54.8488 109.794 47.2272 611.521 -77.2879 127.016 -69.993 -1251.54 ENERGY: 2363500 6491.1247 12229.8427 5093.5627 256.3552 -113900.8017 1434.7177 2.5935 0.0000 35223.9285 -53168.6768 308.6102 -88392.6052 -52976.2716 308.5858 -12128.7880 -59.9953 456422.0324 -3.6288 -1.7735 SMD 2363600 -16.9776 -6.26763 -17.5828 0 0 -234.56 PRESSURE: 2363600 -12145.7 140.295 280.45 140.295 -11968.7 179.59 294.485 184.752 -13419.5 GPRESSURE: 2363600 -37.5953 31.4521 198.507 -171.534 183.329 26.8815 119.464 211.215 -1637.09 PRESSAVG: 2363600 596.863 21.4215 175.692 21.4215 611.329 130.411 189.085 139.564 -1112.68 GPRESSAVG: 2363600 602.86 19.263 185.714 26.5193 616.932 132.403 183.12 137.327 -1117.01 ENERGY: 2363600 6419.8408 12235.8755 5119.0532 251.4561 -113620.2191 1206.7376 0.8325 0.0000 35399.1471 -52987.2762 310.1453 -88386.4234 -52797.9543 309.8368 -12511.2829 -497.1186 456953.9488 31.8366 34.2598 SMD 2363700 -17.0787 -6.09585 -17.9342 0 0 -112.849 PRESSURE: 2363700 -11474.4 -27.4752 515.648 -27.4752 -11463.5 -280.874 526.064 -276.09 -13294.1 GPRESSURE: 2363700 867.492 -67.8818 87.7755 -66.2396 718.863 -309.597 347.554 -173.227 -1157.59 PRESSAVG: 2363700 595.515 -129.366 88.3939 -129.366 596.996 -35.4775 100.386 -31.866 -1194.71 GPRESSAVG: 2363700 590.749 -129.879 86.8596 -129.67 593.545 -35.8893 101.781 -30.7679 -1192.13 ENERGY: 2363700 6434.3625 12283.6711 5012.3710 262.0729 -113874.3213 1410.2742 0.9010 0.0000 35483.0625 -52987.6061 310.8805 -88470.6686 -52796.7072 310.7864 -12077.3478 142.9205 455828.2946 -0.7322 -2.6135 SMD 2363800 -17.0144 -5.67976 -18.0963 0 0 -56.8715 PRESSURE: 2363800 -12433.4 279.021 604.642 279.021 -11655.9 115.917 609.332 126.043 -13756.5 GPRESSURE: 2363800 216.408 225.939 399.804 192.724 161.772 134.869 367.912 -42.7777 -1717.9 PRESSAVG: 2363800 701.195 8.56962 224.798 8.56962 591.636 -36.7566 229.438 -30.2303 -1258.75 GPRESSAVG: 2363800 706.652 9.5206 225.709 12.0082 589.927 -39.236 229.916 -36.2608 -1256.67 ENERGY: 2363800 6542.0383 12308.2411 5090.9036 272.9838 -113647.3572 1112.6145 1.1661 0.0000 35311.9532 -53007.4565 309.3814 -88319.4097 -52819.6757 310.6728 -12615.2438 -446.5731 456557.2723 11.3596 13.3043 SMD 2363900 -18.0653 -5.88628 -18.1986 0 0 -21.6719 PRESSURE: 2363900 -11435.8 40.9031 236.317 40.9031 -11428.5 127.324 239.898 133.312 -13012.4 GPRESSURE: 2363900 921.001 30.4394 196.775 40.0023 766.51 -49.7375 277.028 33.6013 -983.512 PRESSAVG: 2363900 750.496 18.559 197.044 18.559 603.94 -43.492 202.487 -37.2292 -1314.4 GPRESSAVG: 2363900 745.983 17.6797 194.188 10.3242 609.413 -44.9654 204.643 -38.3633 -1317.55 ENERGY: 2363900 6390.5027 12302.2969 5158.7888 253.5078 -113668.8423 1315.5295 0.9188 0.0000 35255.2193 -52992.0784 308.8843 -88247.2977 -52806.6194 309.3924 -11958.9220 234.6663 456302.9924 13.3454 12.6138 SMD 2364000 -18.148 -6.1841 -18.0893 0 0 -59.999 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2364000 -11466.5 -178.456 360.475 -178.456 -12366 142.693 354.297 149.634 -13473.7 GPRESSURE: 2364000 813.853 33.8018 200.641 43.7807 207.527 30.0048 293.439 -37.0219 -1180.46 PRESSAVG: 2364000 680.039 36.9074 148.664 36.9074 483.074 57.4806 160.285 56.4176 -1234.84 GPRESSAVG: 2364000 679.407 44.4891 151.886 34.7816 483.135 59.7744 166.888 51.9292 -1235.07 TIMING: 2364000 CPU: 25341.9, 0.0229229/step Wall: 25341.9, 0.0229229/step, 31.1687 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2364000 6446.0035 12390.8470 5101.8525 253.1188 -113909.0098 1465.2937 1.0872 0.0000 35296.0134 -52954.7936 309.2417 -88250.8070 -52764.3922 309.8186 -12435.4268 -53.0273 456075.5922 -23.9079 -24.1756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2364000 WRITING COORDINATES TO DCD FILE AT STEP 2364000 WRITING COORDINATES TO RESTART FILE AT STEP 2364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2364000 FINISHED WRITING RESTART VELOCITIES SMD 2364100 -17.4088 -5.99924 -17.4892 0 0 -268.822 PRESSURE: 2364100 -11541.2 33.7074 217.21 33.7074 -12143.4 1.62502 215.796 5.44598 -13259.1 GPRESSURE: 2364100 814.502 158.264 99.6655 259.074 271.839 -92.8477 199.078 107.14 -1231.4 PRESSAVG: 2364100 819.257 -50.1035 145.283 -50.1035 355.861 31.4661 138.749 34.0364 -1124.66 GPRESSAVG: 2364100 815.305 -59.5179 137.841 -54.4262 361.025 36.8029 129.613 46.118 -1127.74 ENERGY: 2364100 6462.7830 12261.9947 5076.2858 239.6769 -113668.8492 1309.9569 0.8027 0.0000 35379.9870 -52937.3623 309.9774 -88317.3493 -52746.9606 310.0192 -12314.5696 -48.3517 455375.7346 16.8181 16.1978 SMD 2364200 -17.2305 -5.49978 -17.7396 0 0 -182.163 PRESSURE: 2364200 -11342.4 -220.177 87.5143 -220.177 -11902.6 219.403 83.3557 229.887 -13091.5 GPRESSURE: 2364200 707.101 -80.1725 131.969 -155.013 544.223 -27.153 193.499 -6.95306 -905.939 PRESSAVG: 2364200 794.716 -14.0228 91.9822 -14.0228 490.362 57.4883 87.7765 65.7029 -1250.58 GPRESSAVG: 2364200 792.729 -12.3779 112.161 -8.0627 484.483 53.4059 79.3886 51.819 -1254.14 ENERGY: 2364200 6461.9572 12329.6629 5103.5881 256.5594 -113370.6057 1141.4497 1.1596 0.0000 35122.6321 -52953.5967 307.7227 -88076.2288 -52765.1812 309.5781 -12112.1602 115.1287 456036.7630 11.4976 7.6903 SMD 2364300 -17.7504 -5.68871 -18.1141 0 0 -52.4236 PRESSURE: 2364300 -11616.3 -147.71 358.411 -147.71 -11796 224.98 355.907 239.802 -13466.6 GPRESSURE: 2364300 734.757 -106.466 231.164 27.8307 453.601 19.3227 113.592 111.308 -1251.79 PRESSAVG: 2364300 665.705 -19.7276 191.21 -19.7276 569.41 39.4794 187.574 52.0915 -1257.48 GPRESSAVG: 2364300 668.615 -33.868 185.238 -25.0872 569.578 39.3342 196.08 59.3399 -1255.19 ENERGY: 2364300 6478.0550 12204.5965 5072.2080 250.3570 -113513.2681 1252.0338 1.5848 0.0000 35279.3848 -52975.0483 309.0960 -88254.4331 -52786.7080 309.0803 -12292.9945 -21.1436 454930.5499 -7.4545 -5.6652 SMD 2364400 -18.0244 -5.71905 -18.2048 0 0 -21.2692 PRESSURE: 2364400 -11539.5 -91.5371 61.5519 -91.5371 -11537.4 199.073 63.1008 215.128 -13935.2 GPRESSURE: 2364400 308.533 -53.3469 71.5633 -15.9253 258.428 57.4401 12.0536 67.8692 -1843.64 PRESSAVG: 2364400 646.974 24.2617 83.3416 24.2617 485.826 65.4435 82.1553 81.542 -1282.32 GPRESSAVG: 2364400 644.042 46.1408 70.0122 32.6551 486.88 70.9505 78.7948 66.2242 -1280.32 ENERGY: 2364400 6404.1247 12295.7728 5104.8669 250.9870 -113138.7875 1037.3470 3.3414 0.0000 35029.9885 -53012.3591 306.9110 -88042.3476 -52830.3507 308.9146 -12337.3551 -425.5608 456925.0793 -49.8398 -49.7986 SMD 2364500 -17.6421 -5.60678 -18.242 0 0 -8.6708 PRESSURE: 2364500 -11302 -48.3503 35.2615 -48.3503 -11379.3 59.7019 31.0703 75.4319 -13342 GPRESSURE: 2364500 713.731 154.406 97.64 -24.348 549.24 62.6623 204.279 -30.9077 -1185.71 PRESSAVG: 2364500 664.94 -41.2824 27.3752 -41.2824 451.918 98.0057 26.5711 113.509 -1105.5 GPRESSAVG: 2364500 669.421 -50.0111 40.0662 -44.9677 454.388 90.372 23.2436 131.825 -1106.3 ENERGY: 2364500 6368.9190 12234.7731 5072.7280 241.8272 -113679.0394 1244.9062 4.4662 0.0000 35493.4169 -53018.0029 310.9712 -88511.4197 -52829.9800 309.5935 -12007.7568 25.7533 454337.1477 3.7876 5.8355 SMD 2364600 -17.2573 -5.30351 -18.419 0 -0 52.4722 PRESSURE: 2364600 -11796 72.3248 -300.556 72.3248 -11408.1 -134.037 -310.47 -128.447 -13284.3 GPRESSURE: 2364600 442.722 24.5044 -187.113 32.7462 553.277 -125.847 -94.0113 -163.761 -1246.11 PRESSAVG: 2364600 721.663 29.803 43.4483 29.803 488.371 -3.10146 33.9813 5.33776 -1185.53 GPRESSAVG: 2364600 724.025 24.9553 30.1527 23.2239 491.175 -5.49157 48.1192 1.55439 -1188.29 ENERGY: 2364600 6476.8502 12169.6592 5089.5379 271.7538 -113322.7638 1062.3006 2.5868 0.0000 35250.5133 -52999.5620 308.8431 -88250.0754 -52809.6901 309.8436 -12162.8047 -83.3720 455582.3280 8.1687 8.9706 SMD 2364700 -17.907 -5.43641 -18.3853 0 -0 40.3901 PRESSURE: 2364700 -10995.8 -239.428 -79.2423 -239.428 -11919.6 203.523 -92.5124 214.556 -13544.2 GPRESSURE: 2364700 954.137 -57.3036 25.3119 -59.6157 472.94 300.622 143.672 225.681 -1341.43 PRESSAVG: 2364700 627.936 -89.0511 75.8071 -89.0511 500.022 -1.44166 65.64 7.18952 -1167.31 GPRESSAVG: 2364700 625.304 -79.6679 80.7249 -85.2794 494.295 1.97413 65.6121 11.3585 -1162.73 ENERGY: 2364700 6350.0005 12239.0173 5116.4898 256.5439 -113481.2918 1222.9444 4.4080 0.0000 35357.9322 -52933.9558 309.7842 -88291.8880 -52752.5718 309.6780 -12153.1850 28.5500 456493.8528 -13.1169 -14.3781 SMD 2364800 -18.0374 -5.76797 -18.0543 0 0 -74.9215 PRESSURE: 2364800 -11237.3 77.7172 222.911 77.7172 -11706.9 93.2015 212.857 103.952 -13075.8 GPRESSURE: 2364800 1011.93 80.6316 171.387 152.784 501.999 -101.446 169.231 102.58 -919.368 PRESSAVG: 2364800 681.724 -10.2736 122.345 -10.2736 396.384 67.5479 119.822 73.5208 -1137.99 GPRESSAVG: 2364800 685.197 -12.1225 125.996 -3.76748 401.981 57.0759 110.407 73.6835 -1140.05 ENERGY: 2364800 6527.0732 12275.9243 5126.5516 239.1629 -113955.1044 1471.1120 4.6430 0.0000 35414.1210 -52896.5165 310.2765 -88310.6374 -52715.6140 310.3174 -12006.6474 198.1852 456571.8807 -19.9611 -17.6251 SMD 2364900 -17.7137 -5.88711 -17.9909 0 0 -97.3006 PRESSURE: 2364900 -12323.6 -116.248 96.515 -116.248 -12149.6 277.15 86.6011 282.525 -13695.8 GPRESSURE: 2364900 131.542 -115.308 110.646 -271.938 61.922 170.431 73.9177 113.288 -1645.34 PRESSAVG: 2364900 611.189 -47.5391 54.985 -47.5391 528.739 91.2917 44.6799 98.7156 -1175.21 GPRESSAVG: 2364900 611.201 -50.3095 56.1181 -64.62 526.344 96.7988 50.5351 92.8366 -1167.08 ENERGY: 2364900 6359.4572 12142.1595 5071.0698 241.7460 -113275.2622 1022.0983 3.2833 0.0000 35433.6355 -53001.8126 310.4475 -88435.4481 -52807.1867 309.7777 -12722.9984 -483.9587 457447.1381 -11.7615 -9.8465 SMD 2365000 -17.7481 -5.64545 -18.2135 0 0 -20.3345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2365000 WRITING COORDINATES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2365000 -12049.5 -1.61341 -8.46194 -1.61341 -11764.5 283.054 -10.7392 287.567 -13502.4 GPRESSURE: 2365000 26.9761 -56.1914 53.2062 -56.3756 474.769 59.8577 144.207 222.766 -1206.83 PRESSAVG: 2365000 607.597 -54.628 -22.0583 -54.628 486.326 78.8851 -26.6458 82.4771 -1084.69 GPRESSAVG: 2365000 606.247 -55.915 -24.8838 -40.3091 483.848 83.6114 -31.0966 81.8092 -1089.35 TIMING: 2365000 CPU: 25364.8, 0.0229461/step Wall: 25364.8, 0.0229461/step, 31.194 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2365000 6439.4274 12192.5817 5067.7754 272.4327 -113545.1211 1290.0326 1.3519 0.0000 35273.1238 -53008.3955 309.0412 -88281.5193 -52828.1562 309.2825 -12438.7948 -235.0276 456059.6703 3.0773 0.2493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2365000 WRITING VELOCITIES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART VELOCITIES SMD 2365100 -18.0076 -5.29483 -18.5736 0 -0 104.436 PRESSURE: 2365100 -11439.9 -31.0552 -335.896 -31.0552 -11276.6 -15.2263 -318.21 -8.77405 -13173.7 GPRESSURE: 2365100 727.965 -82.3892 -64.2618 -157.598 908.903 -117.117 5.97448 102.597 -711.341 PRESSAVG: 2365100 621.46 -60.1467 73.5049 -60.1467 545.806 115.577 78.8355 120.731 -1116.77 GPRESSAVG: 2365100 611.418 -56.3301 65.7195 -68.409 541.929 106.97 92.6304 124.96 -1117.15 ENERGY: 2365100 6280.4033 12264.1161 5093.7317 258.3380 -113762.4133 1499.2926 1.9339 0.0000 35402.9391 -52961.6587 310.1785 -88364.5978 -52775.2354 310.2114 -11963.3772 308.5091 456696.9340 16.8314 12.0665 SMD 2365200 -17.6385 -5.27612 -18.6762 0 -0 139.705 PRESSURE: 2365200 -11454.9 -58.9433 -352.918 -58.9433 -11440.3 -165.22 -352.722 -149.108 -13180.1 GPRESSURE: 2365200 584.613 -49.3164 -191.713 69.5014 639.411 -70.0496 -157.637 -154.444 -1168.85 PRESSAVG: 2365200 543.133 -28.339 25.8323 -28.339 549.564 135.313 25.1178 150.771 -1068.74 GPRESSAVG: 2365200 558.162 -32.8594 43.9994 -29.4487 550.774 147.166 14.3095 144.492 -1068.58 ENERGY: 2365200 6330.5370 12299.5865 5014.0084 237.0196 -113389.3186 1342.9812 1.1844 0.0000 35260.7773 -52903.2243 308.9330 -88164.0015 -52721.5337 308.8850 -12025.0911 18.3900 456338.6161 7.9847 13.4509 SMD 2365300 -17.9786 -5.35767 -18.2847 0 -0 3.36217 PRESSURE: 2365300 -11442.7 -203.698 231.69 -203.698 -11686.6 299.622 246.177 311.368 -13435 GPRESSURE: 2365300 669.972 -34.047 320.796 -179.141 442.766 202.087 192.805 314.896 -1243.67 PRESSAVG: 2365300 580.379 -51.6604 75.762 -51.6604 606.413 126.581 84.2807 139.048 -1204.26 GPRESSAVG: 2365300 573.175 -50.3579 71.8521 -48.105 606.229 129.738 79.2688 149.372 -1200.05 ENERGY: 2365300 6466.6350 12167.5840 5091.3191 275.5013 -113428.8469 1285.1321 1.7882 0.0000 35225.4569 -52915.4304 308.6235 -88140.8873 -52730.4679 309.3272 -12188.1044 -43.6444 455771.7744 -5.8211 -6.8835 SMD 2365400 -17.7846 -5.44299 -17.6691 0 0 -210.824 PRESSURE: 2365400 -12133.7 14.7088 42.7565 14.7088 -12370.2 32.2662 49.2702 48.2632 -12862.2 GPRESSURE: 2365400 719.546 -3.00424 -4.21115 -72.462 301.525 22.1723 -40.5411 -137.47 -662.756 PRESSAVG: 2365400 709.169 -161.415 65.5128 -161.415 491.571 132.279 77.1108 146.16 -1194.37 GPRESSAVG: 2365400 713.033 -153.026 50.7878 -156.288 497.488 131.985 81.3324 140.103 -1201.73 ENERGY: 2365400 6472.5044 12182.0390 5117.2597 257.9344 -113811.2483 1494.2106 2.7217 0.0000 35371.9472 -52912.6315 309.9070 -88284.5786 -52728.0298 310.0221 -12455.3562 119.4380 455672.8151 2.1240 2.9291 SMD 2365500 -17.3244 -5.47785 -17.8894 0 0 -134.652 PRESSURE: 2365500 -11426.7 -44.1518 43.5567 -44.1518 -11334.2 29.9739 44.5922 48.8501 -12661.4 GPRESSURE: 2365500 801.865 -192.195 142.698 -152.793 829.432 87.8245 70.276 -83.6165 -736.908 PRESSAVG: 2365500 546.624 69.0876 80.9016 69.0876 565.874 100.382 85.9006 118.268 -1110.33 GPRESSAVG: 2365500 543.988 57.5376 87.159 56.8466 562.512 106.1 73.2559 103.497 -1115.9 ENERGY: 2365500 6403.3157 12189.0298 5080.3863 240.9082 -113613.0850 1562.2188 2.4597 0.0000 35174.3452 -52960.4213 308.1757 -88134.7665 -52779.3971 309.8331 -11807.4393 298.1294 455358.8629 0.7225 -3.1323 SMD 2365600 -17.1199 -5.65467 -18.2419 0 0 -12.5456 PRESSURE: 2365600 -10530.1 314.663 -261.149 314.663 -11114.6 32.9055 -260.65 40.5917 -12765 GPRESSURE: 2365600 1354.31 200.946 -221.761 129.141 922.002 -19.5364 -250.009 -7.80751 -979.605 PRESSAVG: 2365600 678.658 123.448 -1.96189 123.448 540.883 -4.16113 -1.28898 7.09219 -1255.24 GPRESSAVG: 2365600 682.704 121.146 -3.75807 131.642 533.3 -23.3564 8.89956 18.2698 -1256.88 ENERGY: 2365600 6329.8250 12186.1586 5117.8407 238.7049 -113616.6038 1497.8875 0.5666 0.0000 35305.3959 -52940.2247 309.3239 -88245.6206 -52754.9956 310.2980 -11469.8940 432.2347 455039.5696 -11.9013 -13.6269 SMD 2365700 -17.1219 -5.5218 -17.9209 0 0 -124.418 PRESSURE: 2365700 -11460.2 279.75 82.576 279.75 -11745.5 -136.306 90.5298 -131.892 -13955.7 GPRESSURE: 2365700 461.978 82.0501 14.2897 268.244 383.124 -129.567 0.170967 -151.787 -1724.32 PRESSAVG: 2365700 734.039 58.9001 -23.0218 58.9001 498.837 -44.793 -17.2607 -37.7266 -1193.75 GPRESSAVG: 2365700 737.34 60.6039 -28.394 65.9452 503.951 -26.3313 -22.7595 -37.3458 -1184.26 ENERGY: 2365700 6476.6802 12208.1461 5098.9288 268.1620 -113302.0800 1049.5426 0.8304 0.0000 35239.5310 -52960.2589 308.7469 -88199.7899 -52772.4585 309.3432 -12387.1388 -293.0732 456001.0913 13.0434 19.0114 SMD 2365800 -17.1792 -5.47997 -18.0729 0 0 -71.9356 PRESSURE: 2365800 -11500.7 679.846 -34.293 679.846 -11802.4 -204.07 -27.5354 -199.371 -13710.5 GPRESSURE: 2365800 655.437 324.752 -26.411 437.075 431.542 -279.47 -80.3415 -150.964 -1522.66 PRESSAVG: 2365800 702.794 68.2579 137.961 68.2579 456.315 -79.6844 145.479 -74.85 -1233.57 GPRESSAVG: 2365800 707.355 71.0493 147.483 65.6935 460.327 -95.54 156.594 -75.3983 -1231.34 ENERGY: 2365800 6453.0748 12326.1193 5088.8019 248.5295 -113419.1690 1022.3866 1.2296 0.0000 35247.6183 -53031.4090 308.8177 -88279.0273 -52851.3995 309.4537 -12337.8686 -145.2277 455411.2776 -24.8218 -21.2180 SMD 2365900 -17.609 -5.66564 -18.1318 0 0 -51.8424 PRESSURE: 2365900 -11513.7 -114.647 8.4244 -114.647 -11626.1 -168.29 14.4015 -158.85 -13636.1 GPRESSURE: 2365900 919.247 -92.9805 63.5214 -147.556 569.964 -206.402 195.909 -111.727 -1307.48 PRESSAVG: 2365900 719.241 68.7412 -12.3339 68.7412 557.954 -28.3768 -6.86139 -22.0881 -1199.08 GPRESSAVG: 2365900 712.762 73.7017 -16.1209 60.6749 553.731 -20.3428 -8.13794 -21.481 -1202.92 ENERGY: 2365900 6452.2558 12114.8927 5085.1131 267.8789 -113423.3211 1265.4872 1.1411 0.0000 35264.6419 -52971.9105 308.9669 -88236.5524 -52786.5043 308.8708 -12258.6214 60.5775 455185.3435 26.0381 21.1912 SMD 2366000 -18.2195 -5.53154 -18.1473 0 0 -46.7827 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2366000 -11832.7 -76.584 8.37387 -76.584 -11281.6 -87.4795 43.6519 -97.7426 -13583.4 GPRESSURE: 2366000 836.799 19.3769 126.369 -71.7048 790.01 187.916 117.554 -45.8723 -1343.2 PRESSAVG: 2366000 621.195 78.3361 -12.9604 78.3361 615.983 -0.501076 -3.08936 4.02111 -1296.5 GPRESSAVG: 2366000 619.799 71.7543 -3.77591 78.9013 618.916 -9.13638 -3.58807 12.7899 -1286.27 TIMING: 2366000 CPU: 25387.7, 0.0229007/step Wall: 25387.7, 0.0229007/step, 31.1259 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2366000 6416.1042 12292.7108 5058.4592 252.3827 -113534.2073 1281.1950 1.3360 0.0000 35182.3887 -53049.6309 308.2462 -88232.0195 -52866.2449 309.5789 -12232.5785 94.5377 455431.0674 -19.7755 -15.8518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2366000 WRITING COORDINATES TO DCD FILE AT STEP 2366000 WRITING COORDINATES TO RESTART FILE AT STEP 2366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2366000 FINISHED WRITING RESTART VELOCITIES SMD 2366100 -18.0754 -6.33907 -18.25 0 0 -11.4676 PRESSURE: 2366100 -11550.7 -190.249 125.717 -190.249 -11465 -133.36 137.089 -131.294 -13133.9 GPRESSURE: 2366100 867.794 67.3878 208.726 41.0357 605.475 -2.11155 -5.79357 110.421 -988.045 PRESSAVG: 2366100 632.006 66.2838 -3.50651 66.2838 654.813 -155.653 8.39792 -148.659 -1251.27 GPRESSAVG: 2366100 622.758 72.3715 -13.8474 72.1032 652.288 -155.762 -3.39651 -153.798 -1256.78 ENERGY: 2366100 6301.8845 12330.2109 5074.7422 230.4702 -113611.4892 1361.5479 2.8308 0.0000 35334.4670 -52975.3357 309.5786 -88309.8027 -52791.0204 309.7499 -12049.8674 161.7412 455291.6380 11.8497 6.0870 SMD 2366200 -18.093 -5.78885 -17.5847 0 0 -242.935 PRESSURE: 2366200 -11613.7 -113.768 163.022 -113.768 -11766.5 -227.872 181.258 -241.555 -13483.7 GPRESSURE: 2366200 574.287 115.193 81.5301 215.119 616.665 -187.222 24.0156 -126.759 -1105.72 PRESSAVG: 2366200 642.782 57.2099 22.8496 57.2099 629.582 -106.976 37.7313 -114.589 -1193.33 GPRESSAVG: 2366200 636.657 56.8201 27.501 64.7067 630.348 -99.6978 41.7779 -109.945 -1199.33 ENERGY: 2366200 6410.0377 12259.7160 5090.3741 251.2639 -113613.0230 1281.9936 2.9593 0.0000 35297.1347 -53019.5437 309.2515 -88316.6784 -52836.8582 310.1753 -12287.9445 28.4126 456296.7328 26.3436 22.5583 SMD 2366300 -18.0402 -5.838 -18.072 0 0 -73.9855 PRESSURE: 2366300 -10798.7 75.2728 41.5112 75.2728 -11152.4 -96.9236 51.9326 -108.859 -13250.8 GPRESSURE: 2366300 1150.38 190.587 -25.5195 78.9929 866.185 103.257 188.704 -31.2257 -970.563 PRESSAVG: 2366300 641.163 102.244 54.335 102.244 649.26 -150.864 68.6282 -165.36 -1246.09 GPRESSAVG: 2366300 654.75 101.091 50.6247 91.3963 642.459 -157.686 68.1509 -167.299 -1246.87 ENERGY: 2366300 6346.5768 12196.0834 5044.3352 241.1506 -113440.4080 1347.9255 2.0415 0.0000 35192.1500 -53070.1450 308.3317 -88262.2950 -52883.1282 308.5670 -11733.9562 348.6660 455495.2283 14.7790 16.7789 SMD 2366400 -18.2252 -5.95115 -18.0463 0 0 -83.2773 PRESSURE: 2366400 -10875.4 396.565 132.811 396.565 -11094.4 187.251 149.26 181.947 -12899.6 GPRESSURE: 2366400 871.512 314.543 76.3272 382.852 953.165 92.7868 -29.6565 141.232 -840.663 PRESSAVG: 2366400 746.825 62.2247 71.4131 62.2247 522.727 -57.7088 87.0475 -65.8521 -1167.09 GPRESSAVG: 2366400 743.355 59.0241 79.5744 63.5874 523.581 -66.4143 78.8495 -77.6981 -1165.94 ENERGY: 2366400 6336.5806 12124.8306 5031.9885 253.6091 -113154.7085 1177.6207 2.5630 0.0000 35053.2816 -53174.2346 307.1151 -88227.5162 -52991.9902 308.2929 -11623.1479 328.0049 455453.9190 34.1554 33.6652 SMD 2366500 -18.187 -5.51331 -18.2126 0 0 -25.8387 PRESSURE: 2366500 -11467.7 166.376 -329.636 166.376 -11380 280.11 -293.076 272.324 -13241.5 GPRESSURE: 2366500 788.591 152.627 -104.654 15.2034 864.783 229.594 -86.5783 269.441 -1197.95 PRESSAVG: 2366500 713.655 20.4621 -93.4722 20.4621 542.471 -51.7122 -72.4038 -54.1425 -1318.67 GPRESSAVG: 2366500 711.829 18.2049 -88.1643 25.917 555.44 -46.0046 -66.3563 -54.0376 -1320.5 ENERGY: 2366500 6314.2580 12300.0798 5036.9794 247.4580 -113810.2056 1441.2057 2.0100 0.0000 35285.7353 -53182.4795 309.1517 -88468.2148 -52989.3322 308.9364 -12029.6952 151.8093 455420.5638 -20.8483 -17.7447 SMD 2366600 -17.6638 -5.31101 -18.0979 0 0 -66.0397 PRESSURE: 2366600 -11372.9 108.431 172.57 108.431 -11075.8 220.479 179.614 228.595 -13323.6 GPRESSURE: 2366600 930.91 150.165 84.4186 -39.3087 838.311 -187.233 -37.8276 -94.0745 -1172.23 PRESSAVG: 2366600 655.077 -19.9347 -66.1747 -19.9347 669.855 -14.0188 -56.3141 -4.8053 -1323.21 GPRESSAVG: 2366600 664.966 -12.6365 -69.6186 -25.8707 664.775 -11.579 -50.8109 -4.18328 -1316.78 ENERGY: 2366600 6375.6050 12213.3010 4997.8654 243.8162 -113352.7678 1110.6082 3.2021 0.0000 35236.3389 -53172.0310 308.7189 -88408.3699 -52990.8399 308.6299 -11924.1050 198.9969 455274.9159 0.5750 4.3194 SMD 2366700 -17.8315 -5.23005 -18.0713 0 0 -75.6196 PRESSURE: 2366700 -11843.5 7.26753 247.857 7.26753 -11687.3 -174.768 255.721 -181.109 -13714.6 GPRESSURE: 2366700 650.578 -87.0594 154.834 -246.444 481.258 -104.094 178.044 -267.436 -1380.37 PRESSAVG: 2366700 632.916 20.5202 -22.1196 20.5202 581.172 -107.444 -13.6187 -107.843 -1290.02 GPRESSAVG: 2366700 632.064 13.8397 -33.0856 18.9474 580.241 -101.293 -14.0208 -106.282 -1283.82 ENERGY: 2366700 6353.7859 12248.8532 5011.5596 262.7889 -113400.7902 984.7727 1.9167 0.0000 35358.7721 -53178.3410 309.7916 -88537.1131 -52990.8216 308.7985 -12415.1323 -82.8452 455559.9950 -25.3111 -23.8379 SMD 2366800 -18.083 -5.73394 -17.9247 0 0 -126.89 PRESSURE: 2366800 -11652.6 60.1535 -46.557 60.1535 -12433.7 -21.2431 -36.3296 -33.351 -13896.6 GPRESSURE: 2366800 834.473 -43.5277 -59.9762 79.8963 97.8084 60.9302 140.938 -72.2309 -1803.71 PRESSAVG: 2366800 658.425 55.0944 110.957 55.0944 494.813 56.3144 130.516 41.8308 -1116.31 GPRESSAVG: 2366800 656.942 56.3161 119.732 48.7893 494.134 49.8228 128.242 48.4966 -1122.53 ENERGY: 2366800 6470.1618 12248.8997 5049.6173 247.5039 -113664.1161 1322.3969 1.8215 0.0000 35162.9723 -53160.7428 308.0761 -88323.7151 -52974.8452 308.9540 -12660.9503 -290.4753 456033.1100 12.3106 9.5164 SMD 2366900 -18.0442 -5.82532 -18.0617 0 0 -79.6471 PRESSURE: 2366900 -11796 -39.1162 194.015 -39.1162 -12205.8 -366.153 208.291 -381.116 -13473.6 GPRESSURE: 2366900 560.454 120.557 232.107 43.7496 325.964 -358.21 161.039 -306.536 -1305.65 PRESSAVG: 2366900 774.773 78.3112 41.8057 78.3112 500.323 23.0273 53.0798 9.17699 -1178.87 GPRESSAVG: 2366900 768.387 77.075 37.4978 92.8708 503.095 29.1923 63.4434 8.73742 -1179.29 ENERGY: 2366900 6368.0470 12364.8910 4951.7199 239.4618 -113630.7869 1220.4567 2.8008 0.0000 35343.2351 -53140.1745 309.6554 -88483.4096 -52951.7768 308.8034 -12491.8108 -139.7436 455757.4232 32.0755 30.7311 SMD 2367000 -17.7328 -6.06709 -18.3659 0 -0 25.6876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2367000 -11703.2 18.8499 208.77 18.8499 -12516.7 33.9163 222.854 39.5242 -13449.6 GPRESSURE: 2367000 593.28 -30.4543 215.072 -78.8537 -7.24128 178.948 381.634 78.3241 -1249.13 PRESSAVG: 2367000 710.214 34.8357 21.1092 34.8357 463.176 -63.5399 33.6267 -68.8601 -1152.14 GPRESSAVG: 2367000 703.645 26.8235 19.982 29.4389 461.898 -65.505 23.5273 -69.9593 -1148.21 TIMING: 2367000 CPU: 25410.6, 0.0229237/step Wall: 25410.6, 0.0229237/step, 31.1508 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2367000 6341.5978 12305.5735 5015.2073 255.6225 -113758.2623 1343.8896 3.7266 0.0000 35306.2973 -53186.3477 309.3318 -88492.6451 -52994.8944 309.7302 -12556.5119 -221.0320 455365.6927 7.0836 5.7783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2367000 WRITING COORDINATES TO DCD FILE AT STEP 2367000 WRITING COORDINATES TO RESTART FILE AT STEP 2367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2367000 FINISHED WRITING RESTART VELOCITIES SMD 2367100 -17.5627 -6.04172 -18.2282 0 0 -22.4962 PRESSURE: 2367100 -11360.6 69.3748 -281.703 69.3748 -11615.3 252.12 -269.372 263.287 -13083.2 GPRESSURE: 2367100 703.964 -173.216 -37.1836 -103.996 736.675 -59.9991 12.3222 222.207 -933.002 PRESSAVG: 2367100 724.23 25.8058 -34.272 25.8058 405.771 -26.2772 -18.452 -19.9582 -1185.08 GPRESSAVG: 2367100 727.7 31.576 -23.6181 23.6649 409.237 -33.7279 -6.49841 -15.272 -1197.17 ENERGY: 2367100 6402.9329 12254.1324 5047.8272 250.4173 -113547.0176 1132.9256 3.2328 0.0000 35236.7632 -53218.7863 308.7226 -88455.5495 -53033.5781 308.9981 -12019.6800 169.2124 455983.5230 -18.3584 -20.0792 SMD 2367200 -17.6578 -5.74712 -18.1877 0 0 -36.9296 PRESSURE: 2367200 -11789.3 458.073 42.7612 458.073 -11398.4 375.511 46.5328 372.432 -13219.6 GPRESSURE: 2367200 442.188 260.241 -29.1749 287.541 388.894 107.796 37.5385 100.583 -1150.17 PRESSAVG: 2367200 615.744 -52.9523 14.5735 -52.9523 511.74 29.9948 18.8326 32.8096 -1093.39 GPRESSAVG: 2367200 617.141 -57.0808 10.4395 -38.6544 501.249 33.1272 18.134 33.8995 -1086.51 ENERGY: 2367200 6406.4279 12182.2023 5025.9262 240.1905 -113729.3606 1317.2975 0.6768 0.0000 35301.1543 -53255.4852 309.2868 -88556.6395 -53073.9938 309.1322 -12135.7515 -106.3640 455039.8792 11.3662 10.6269 LDB: ============= START OF LOAD BALANCING ============== 25422.8 LDB: ============== END OF LOAD BALANCING =============== 25422.8 SMD 2367300 -18.3891 -5.77813 -18.1983 0 0 -33.6003 PRESSURE: 2367300 -11675 205.417 44.3824 205.417 -11570.5 357.596 85.4576 339.413 -13293.7 GPRESSURE: 2367300 441.594 80.9801 238.623 1.8216 422.981 304.783 113.658 245.397 -1244 PRESSAVG: 2367300 614.952 -19.2433 -5.32421 -19.2433 498.527 22.0436 6.37635 15.8096 -1076.34 GPRESSAVG: 2367300 611.841 -10.0415 -11.0325 -26.9478 499.165 21.5141 3.19446 9.43465 -1075.06 ENERGY: 2367300 6371.5057 12244.2073 5015.9590 247.4596 -113536.5002 1257.5398 2.1244 0.0000 35168.3249 -53229.3795 308.1230 -88397.7045 -53042.1553 308.9291 -12179.7190 -126.4743 456347.8070 12.3784 11.9820 LDB: ============= START OF LOAD BALANCING ============== 25425.1 LDB: TIME 25425.1 LOAD: AVG 1.51032 MAX 1.55518 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.228 LDB: TIME 25425.1 LOAD: AVG 1.51032 MAX 1.55518 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.228 LDB: ============== END OF LOAD BALANCING =============== 25425.1 SMD 2367400 -18.0707 -5.95737 -18.2838 0 0 -4.22903 PRESSURE: 2367400 -12056.5 -165.344 -143.966 -165.344 -11574.7 -101.713 -128.42 -103.416 -13431 GPRESSURE: 2367400 342.418 -262.167 4.28137 -202.99 784.821 -103.396 -314.242 -110.571 -1027.37 PRESSAVG: 2367400 638.012 -167.772 64.2445 -167.772 554.28 25.402 86.4856 20.8067 -1161.18 GPRESSAVG: 2367400 644.517 -175.159 69.2698 -165.394 567.171 21.3468 76.6717 29.0019 -1158.09 ENERGY: 2367400 6357.5248 12244.6943 4991.3303 250.7227 -113846.1513 1410.0350 2.3471 0.0000 35477.6010 -53111.8961 310.8327 -88589.4970 -52917.4605 308.8288 -12354.0643 33.2897 454723.8603 10.3715 17.8646 SMD 2367500 -17.928 -6.19812 -18.1623 0 0 -46.7844 PRESSURE: 2367500 -11578.1 -97.9573 -48.39 -97.9573 -11862 -19.9439 -37.7047 -21.7445 -13345.5 GPRESSURE: 2367500 366.519 -16.6384 -129.064 14.2474 289.811 18.7676 -11.2074 -15.3079 -1397.51 PRESSAVG: 2367500 614.047 -135.064 11.6666 -135.064 569.993 -32.9999 26.2534 -36.967 -1098.27 GPRESSAVG: 2367500 607.84 -133.446 9.8431 -131.195 568.108 -31.4773 21.6995 -47.9412 -1108.16 ENERGY: 2367500 6373.9714 12289.7941 5024.1288 244.0615 -113181.8077 1027.3732 1.0406 0.0000 35115.3828 -53106.0552 307.6591 -88221.4380 -52918.9467 308.9369 -12261.8704 -247.0606 456261.7850 28.5913 22.5973 SMD 2367600 -17.6848 -5.97167 -17.9695 0 0 -114.119 PRESSURE: 2367600 -12023.5 -243.646 6.05693 -243.646 -11450 -493.809 19.9612 -495.784 -13524.7 GPRESSURE: 2367600 520.5 -171.435 -145.101 -247.067 823.804 -434.77 -6.62909 -476.716 -1115.53 PRESSAVG: 2367600 400.639 -86.046 -38.1037 -86.046 579.933 -143.25 -28.2086 -146.145 -1014.6 GPRESSAVG: 2367600 405.823 -82.4352 -39.9794 -99.1742 574.459 -139.731 -19.1141 -131.021 -1013.44 ENERGY: 2367600 6357.4420 12243.0640 5001.2246 240.9202 -113624.0752 1357.8476 0.9593 0.0000 35280.0905 -53142.5270 309.1022 -88422.6174 -52956.5141 308.7944 -12332.7406 76.2583 455056.2108 -11.3420 -11.0517 SMD 2367700 -17.9446 -5.72412 -17.8992 0 0 -138.875 PRESSURE: 2367700 -11442.8 -200.513 34.3237 -200.513 -11659.8 -210.623 48.2751 -206.628 -13267.6 GPRESSURE: 2367700 811.368 103.275 -68.6226 81.2266 831.056 -323.12 -218.994 -245.635 -1031.52 PRESSAVG: 2367700 589.763 -59.4282 -54.0395 -59.4282 566.845 -69.6504 -39.8575 -66.0317 -1181.36 GPRESSAVG: 2367700 587.004 -56.45 -51.3258 -59.6 565.979 -65.7684 -42.6848 -75.9207 -1179.25 ENERGY: 2367700 6418.7891 12340.2206 5045.1914 262.8007 -113678.3989 1369.3684 1.2076 0.0000 35256.2977 -52984.5233 308.8938 -88240.8210 -52796.1608 309.0565 -12123.3985 203.6340 455074.7468 -8.2504 -8.7545 SMD 2367800 -18.1859 -5.64732 -18.1861 0 0 -39.5768 PRESSURE: 2367800 -11481.8 -366.402 -149.557 -366.402 -11824.9 -103.887 -140.13 -99.53 -12784.9 GPRESSURE: 2367800 546.484 -192.98 -341.388 -81.7774 584.157 -95.0793 -309.918 -84.7039 -811.924 PRESSAVG: 2367800 572.563 -152.779 -54.6509 -152.779 436.286 -80.2691 -43.7641 -76.5587 -1061.91 GPRESSAVG: 2367800 566.582 -163.877 -50.7434 -142.581 433.066 -72.7421 -46.9547 -80.5065 -1063.85 ENERGY: 2367800 6438.4744 12255.1772 5003.9380 255.9920 -113461.4602 1143.4210 1.4897 0.0000 35226.4853 -53136.4826 308.6326 -88362.9679 -52949.3407 309.0037 -12030.5313 106.2390 455510.0109 -17.6862 -21.4013 SMD 2367900 -17.7173 -5.67351 -18.1202 0 0 -62.8229 PRESSURE: 2367900 -11580.3 -159.893 -351.35 -159.893 -12111.4 -305.287 -338.936 -301.8 -13242 GPRESSURE: 2367900 521.908 -57.7628 -273.434 -20.6713 -31.879 -241.228 -120.614 -369.137 -1196.4 PRESSAVG: 2367900 615.365 -45.7716 -140.205 -45.7716 541.103 -13.4646 -122.35 -11.6387 -1012.57 GPRESSAVG: 2367900 610.476 -40.9318 -148.675 -52.1235 542.409 -24.2255 -114.179 0.943412 -1013.66 ENERGY: 2367900 6393.2153 12365.0506 5012.3923 249.0514 -113336.4380 966.4075 1.7739 0.0000 35251.8834 -53096.6636 308.8551 -88348.5469 -52904.4475 308.5404 -12311.2639 -235.4572 455727.4778 47.9666 46.4086 SMD 2368000 -17.5295 -5.94973 -17.9152 0 0 -134.39 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2368000 -11301.9 -127.502 -473.402 -127.502 -11322 225.562 -458.618 227.235 -13053.2 GPRESSURE: 2368000 732.987 -156.457 -282.762 -96.3589 664.557 100.766 -120.259 34.8333 -861.206 PRESSAVG: 2368000 608.111 120.246 -83.8167 120.246 549.731 -10.6446 -69.7645 -5.6761 -1269.15 GPRESSAVG: 2368000 617.66 119.977 -67.7212 123.977 542.524 -4.4781 -71.1725 -22.1481 -1267.83 TIMING: 2368000 CPU: 25433.5, 0.0228188/step Wall: 25433.5, 0.0228188/step, 31.0019 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2368000 6400.8770 12140.6846 5072.4832 251.3595 -113200.9422 1070.6712 1.8533 0.0000 35230.5426 -53032.4707 308.6681 -88263.0133 -52847.1372 309.0148 -11892.3582 178.7796 455068.0291 -37.1013 -35.8805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2368000 WRITING COORDINATES TO DCD FILE AT STEP 2368000 WRITING COORDINATES TO RESTART FILE AT STEP 2368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2368000 FINISHED WRITING RESTART VELOCITIES SMD 2368100 -17.561 -6.08894 -17.9907 0 0 -108.476 PRESSURE: 2368100 -10972.1 37.1478 -220.539 37.1478 -11208.8 181.884 -209.431 194.85 -13696.5 GPRESSURE: 2368100 925.925 204.662 -128.973 165.342 456.454 83.9546 -242.218 33.3545 -1384.6 PRESSAVG: 2368100 720.213 77.4629 -36.7348 77.4629 586.176 -32.3565 -24.3299 -24.8578 -1266.52 GPRESSAVG: 2368100 723.321 67.3333 -33.8428 73.0624 602.25 -50.2981 -39.104 -2.56202 -1273.99 ENERGY: 2368100 6384.1136 12270.9000 5007.2026 239.1783 -113640.6543 1151.2936 2.1520 0.0000 35574.2154 -53011.5988 311.6792 -88585.8142 -52822.0249 310.3094 -11959.1472 -0.7396 454065.2586 13.2892 17.1953 SMD 2368200 -17.8374 -5.49974 -18.3207 0 -0 5.79806 PRESSURE: 2368200 -11490.4 -240.633 -28.2083 -240.633 -11350.6 110.965 -26.6374 120.501 -13491.2 GPRESSURE: 2368200 734.883 -96.6369 28.2426 -100.994 638.742 127.601 -144.909 -44.113 -1310.28 PRESSAVG: 2368200 563.931 78.3288 -16.3317 78.3288 701.38 -5.34735 -10.2544 9.61009 -1345.32 GPRESSAVG: 2368200 563.996 80.3409 -31.6159 84.1509 698.34 -2.87623 -4.19238 -1.5114 -1337.02 ENERGY: 2368200 6332.7893 12149.3631 5061.8824 246.3439 -113424.9832 1247.4453 1.1848 0.0000 35211.1155 -53174.8588 308.4979 -88385.9743 -52989.7798 309.0892 -12110.7325 21.1149 454932.0211 -26.6692 -24.8941 SMD 2368300 -18.2069 -5.70504 -18.039 0 0 -92.3939 PRESSURE: 2368300 -12172.5 329.049 8.50903 329.049 -11539.6 -374.383 18.6069 -364.084 -13327.1 GPRESSURE: 2368300 492.188 119.732 34.8316 151.939 527.719 -244.059 129.678 -287.84 -1420.37 PRESSAVG: 2368300 625.055 -13.8765 -6.55183 -13.8765 610.532 -41.7359 2.90397 -31.0338 -1231.74 GPRESSAVG: 2368300 629.007 -14.6125 -9.16673 -16.5816 612.321 -29.9247 9.80285 -26.2805 -1240.94 ENERGY: 2368300 6449.3612 12075.1523 5012.8789 239.1376 -113663.1442 1560.9551 2.4216 0.0000 35120.7524 -53202.4850 307.7062 -88323.2374 -53021.6697 308.1219 -12346.4009 -133.4860 454955.5222 1.2824 0.1278 SMD 2368400 -17.6206 -5.40492 -18.3 0 0 -2.07252 PRESSURE: 2368400 -11196.7 -54.5049 -8.34292 -54.5049 -11399.1 -73.2085 -2.89512 -56.2276 -12931.4 GPRESSURE: 2368400 864.465 -183.822 72.9831 59.8138 532.326 -106.233 218.245 -44.0366 -804.255 PRESSAVG: 2368400 605.243 24.5976 -31.627 24.5976 594.511 -102.834 -20.6793 -93.2715 -1187.49 GPRESSAVG: 2368400 600.582 30.3019 -21.703 21.6743 590.719 -90.667 -29.1704 -97.1357 -1185.43 ENERGY: 2368400 6317.1843 12181.9467 5077.9245 241.9194 -113476.7672 1387.2117 3.1957 0.0000 35131.5200 -53135.8649 307.8005 -88267.3850 -52950.2308 307.9565 -11842.4163 197.5123 454941.2348 4.0869 1.9568 SMD 2368500 -17.4789 -5.92077 -17.9632 0 0 -119.425 PRESSURE: 2368500 -11109.9 31.6889 -2.62781 31.6889 -11022.9 -101.739 -0.631946 -93.6894 -13002.6 GPRESSURE: 2368500 682.28 -68.1725 21.6546 -137.234 1072.73 -134.859 -109.707 156.253 -732.887 PRESSAVG: 2368500 627.107 35.8978 -41.5035 35.8978 616.616 49.4815 -40.4452 65.8252 -1234.4 GPRESSAVG: 2368500 619.653 29.1772 -57.2519 37.6791 612.657 41.5691 -27.5399 57.7444 -1226.32 ENERGY: 2368500 6440.2471 12211.0967 5060.5688 235.8241 -113481.5337 1376.0635 2.3458 0.0000 35114.3665 -53041.0212 307.6502 -88155.3877 -52860.7589 308.3749 -11711.8185 340.7060 454853.8925 3.1061 1.9983 SMD 2368600 -18.0866 -6.39713 -17.9373 0 0 -128.769 PRESSURE: 2368600 -12044.9 49.6476 71.7027 49.6476 -12196.7 -359.6 74.2079 -359.099 -13226.1 GPRESSURE: 2368600 305.97 -47.7559 -30.2298 -56.3685 231.687 -304.448 7.07407 -301.924 -1206.09 PRESSAVG: 2368600 567.476 55.4252 -51.737 55.4252 667.167 -40.2246 -47.1871 -34.9903 -1222.42 GPRESSAVG: 2368600 570.555 55.284 -45.554 61.7898 681.902 -39.5515 -60.0247 -33.7063 -1226.78 ENERGY: 2368600 6456.2133 12187.7472 4997.5686 235.5631 -113336.2714 1183.6567 3.3435 0.0000 35236.0806 -53036.0985 308.7166 -88272.1791 -52851.9492 308.9374 -12489.2718 -222.8114 455093.9462 4.0743 8.5573 SMD 2368700 -18.4575 -6.23726 -18.1986 0 0 -38.3391 PRESSURE: 2368700 -11892.8 -21.6639 -141.982 -21.6639 -11376.7 357.565 -135.026 355.6 -13634.1 GPRESSURE: 2368700 493.507 59.2407 -194.104 133.228 596.4 152.637 -74.0709 297.658 -1592.59 PRESSAVG: 2368700 653.887 74.1343 -163.674 74.1343 590.08 -4.52512 -161.674 -6.49412 -1070.55 GPRESSAVG: 2368700 664.749 89.008 -152.23 62.5135 576.451 -18.4043 -160.719 -4.51287 -1078.25 ENERGY: 2368700 6508.7591 12204.7946 4985.3380 252.4133 -113427.2940 1196.8999 1.6289 0.0000 35239.8392 -53037.6210 308.7496 -88277.4602 -52858.4409 309.2336 -12301.1789 -167.5598 456313.3685 57.8068 54.3157 SMD 2368800 -18.6179 -6.3317 -17.9532 0 0 -123.96 PRESSURE: 2368800 -11588.2 -375.146 -180.301 -375.146 -11345.3 -84.2592 -163.358 -83.4715 -13062.4 GPRESSURE: 2368800 618.216 -52.2373 -82.3429 -217.242 725.659 -129.198 -119.542 -145.69 -1106.51 PRESSAVG: 2368800 502.022 72.9127 -104.224 72.9127 692.445 6.26562 -98.2932 6.63938 -1171.13 GPRESSAVG: 2368800 495.804 74.3321 -105.241 82.1122 694.14 12.1571 -95.6134 7.34662 -1163.21 ENERGY: 2368800 6378.0403 12203.3455 5012.2667 250.2820 -113522.2800 1305.7018 1.4218 0.0000 35318.0665 -53053.1555 309.4349 -88371.2219 -52869.0410 309.4808 -11998.6214 79.1231 455430.4238 7.7782 8.9120 SMD 2368900 -18.1461 -6.09615 -16.9399 0 0 -476.313 PRESSURE: 2368900 -11519.4 -26.9286 152.142 -26.9286 -11372.7 0.385218 158.195 -1.32787 -12874.6 GPRESSURE: 2368900 914.634 85.0606 44.652 102.378 602.842 -129.554 65.1405 -63.0647 -738.619 PRESSAVG: 2368900 495.988 21.6326 1.80494 21.6326 529.666 33.224 9.99632 35.7419 -1028.25 GPRESSAVG: 2368900 495.776 15.88 -7.50612 19.2353 533.697 33.3581 8.85276 30.9978 -1024.28 ENERGY: 2368900 6409.2830 12410.5409 5068.9765 243.1108 -113413.9300 1212.0130 3.6523 0.0000 34980.1364 -53086.2170 306.4742 -88066.3534 -52905.8285 309.2938 -11922.2385 259.6189 455579.6275 -0.8655 1.7313 SMD 2369000 -17.0516 -6.07354 -17.542 0 0 -267.479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2369000 -11948.2 -264 -337.165 -264 -11814 -53.3021 -330.696 -52.8386 -13112.3 GPRESSURE: 2369000 639.729 103.938 -368.433 -104.381 339.684 -114.267 -42.6583 -61.5756 -1026.11 PRESSAVG: 2369000 446.457 -37.3539 -106.583 -37.3539 437.245 60.3618 -97.9195 58.3839 -1061.8 GPRESSAVG: 2369000 440.98 -33.3861 -105.556 -29.4963 443.494 59.0587 -93.5732 61.6854 -1065.17 TIMING: 2369000 CPU: 25456.3, 0.0228501/step Wall: 25456.3, 0.0228501/step, 31.0381 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2369000 6443.6302 12257.1846 5025.6500 229.0709 -113464.3306 1247.4693 3.2764 0.0000 35245.9678 -53012.0815 308.8032 -88258.0493 -52822.2589 309.0002 -12291.4765 -15.5672 455848.4975 -59.3646 -60.2335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2369000 WRITING COORDINATES TO DCD FILE AT STEP 2369000 WRITING COORDINATES TO RESTART FILE AT STEP 2369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2369000 FINISHED WRITING RESTART VELOCITIES SMD 2369100 -16.612 -6.25718 -18.101 0 0 -73.6624 PRESSURE: 2369100 -11716.5 -30.8055 -42.6289 -30.8055 -11196.8 563.778 -37.2454 572.396 -13350.5 GPRESSURE: 2369100 625.377 137.443 -31.2614 11.4952 957.328 246.344 95.8782 86.9497 -1316.69 PRESSAVG: 2369100 574.686 -53.884 -160.754 -53.884 586.341 22.4993 -156.933 26.7172 -1126.35 GPRESSAVG: 2369100 577.768 -63.0318 -151.72 -55.5585 582.55 24.1224 -160.66 29.6577 -1128.01 ENERGY: 2369100 6426.0369 12280.6491 4988.6555 231.9685 -113413.7368 1315.5860 1.4106 0.0000 35175.7135 -52993.7167 308.1877 -88169.4303 -52806.9547 309.6121 -12087.9481 88.6711 455327.9065 11.5585 10.7693 SMD 2369200 -16.6687 -6.26499 -18.3271 0 -0 4.53624 PRESSURE: 2369200 -12092.4 -219.306 -236.731 -219.306 -12023.1 243.967 -227.167 260.705 -13549.2 GPRESSURE: 2369200 340.784 -180.935 -300.32 -7.3286 155.772 -117.82 -110.5 -49.7045 -1409.01 PRESSAVG: 2369200 582.093 -31.2328 -99.5461 -31.2328 544.096 56.7601 -96.4341 70.3678 -1103.82 GPRESSAVG: 2369200 585.419 -29.3899 -106.196 -33.6662 540.908 59.6224 -91.6484 72.465 -1104 ENERGY: 2369200 6413.6679 12285.8964 5019.0485 250.0921 -113573.9949 1199.9239 1.4107 0.0000 35339.3787 -53064.5767 309.6217 -88403.9554 -52881.9570 309.3304 -12554.8831 -304.1525 455255.5136 7.4556 7.4420 SMD 2369300 -17.0319 -5.85825 -17.5612 0 0 -261.874 PRESSURE: 2369300 -12215.1 177.662 -576.847 177.662 -11602.8 120.17 -562.927 123.579 -13591.4 GPRESSURE: 2369300 358.766 43.5898 -407.934 56.032 490.307 -124.794 -377.712 18.1032 -1288.75 PRESSAVG: 2369300 570.361 23.5471 -77.5661 23.5471 487.335 13.7474 -64.9002 23.3978 -1078.36 GPRESSAVG: 2369300 567.83 30.2099 -75.8816 9.48495 482.508 15.5039 -71.3356 32.8436 -1074.74 ENERGY: 2369300 6499.1149 12111.8154 5065.3038 256.4498 -113207.3832 1008.9702 1.4679 0.0000 35151.8224 -53112.4387 307.9784 -88264.2611 -52921.5942 308.9960 -12469.7535 -146.5589 454974.5461 -6.8896 -8.1328 SMD 2369400 -17.4191 -6.28431 -17.5269 0 0 -274.124 PRESSURE: 2369400 -12145.4 279.462 -127.235 279.462 -11901.7 377.136 -106.694 377.932 -14071.3 GPRESSURE: 2369400 357.68 84.0489 126.016 219.484 204.753 253.815 99.0978 101.61 -1941.83 PRESSAVG: 2369400 631.083 40.0212 -136.933 40.0212 598.657 26.9382 -119.965 30.0194 -1249.2 GPRESSAVG: 2369400 623.776 26.1962 -135.018 49.7033 602.421 33.6177 -108.924 16.6657 -1249.59 ENERGY: 2369400 6486.8854 12282.7428 5081.3970 273.8528 -113665.6233 1376.2945 2.2804 0.0000 35083.3932 -53078.7772 307.3789 -88162.1704 -52889.9706 309.6767 -12706.1436 -459.7976 455212.7325 -6.4869 -7.7976 SMD 2369500 -18.1569 -5.70377 -17.8922 0 0 -147.557 PRESSURE: 2369500 -11670.1 -176.339 127.281 -176.339 -11334.7 189.259 148.1 193.533 -13297 GPRESSURE: 2369500 542.99 -251.913 95.9705 -252.914 631.581 -37.5665 233.502 -22.0009 -1353.31 PRESSAVG: 2369500 515.502 -9.0835 -49.5422 -9.0835 561.194 -26.6863 -27.508 -24.8852 -1157.77 GPRESSAVG: 2369500 521.035 10.9128 -56.8229 -12.4558 561.35 -38.0025 -39.6137 -16.9879 -1164.98 ENERGY: 2369500 6376.9680 12285.6606 5073.0534 259.4883 -113367.4696 1134.1567 3.0514 0.0000 35150.2652 -53084.8260 307.9648 -88235.0912 -52896.7134 309.6410 -12100.6155 -59.5798 454626.3374 -27.0256 -27.5310 SMD 2369600 -18.2414 -5.82608 -17.9535 0 0 -126.613 PRESSURE: 2369600 -11974 32.6935 -217.523 32.6935 -12261.1 -238.191 -200.235 -245.565 -13298 GPRESSURE: 2369600 167.348 32.1595 -47.7056 59.7888 67.1053 -247.546 -61.8996 -354.733 -1412.4 PRESSAVG: 2369600 535.203 -163.687 -37.8375 -163.687 565.676 -145.908 -20.3676 -146.45 -1155.5 GPRESSAVG: 2369600 534.292 -167.475 -38.2589 -149.194 571.942 -143.87 -12.6507 -146.49 -1158.84 ENERGY: 2369600 6439.3887 12234.8680 5010.3946 238.1874 -113121.9780 965.6964 2.2517 0.0000 35154.0467 -53077.1445 307.9979 -88231.1912 -52893.8760 309.3378 -12511.0412 -392.6489 455129.3160 -18.2072 -17.5361 SMD 2369700 -18.028 -5.65188 -18.1931 0 0 -43.7342 PRESSURE: 2369700 -11649.4 13.8851 -2.18767 13.8851 -11633.4 -186.093 7.29438 -195.092 -13204.1 GPRESSURE: 2369700 498.354 19.6894 143.99 2.99627 752.855 -373.122 1.13932 -316.595 -931.783 PRESSAVG: 2369700 570.742 26.2282 -6.69321 26.2282 585.328 -95.0144 9.95197 -102.46 -1176.38 GPRESSAVG: 2369700 576.436 28.0728 5.54624 18.7256 578.176 -95.5572 6.8646 -109.807 -1168.08 ENERGY: 2369700 6305.5616 12376.8489 5047.8908 244.5539 -113509.8485 1245.0366 1.5977 0.0000 35147.2334 -53141.1256 307.9382 -88288.3590 -52946.1424 309.1001 -12162.2914 106.4755 454914.8631 -6.7706 -4.4894 SMD 2369800 -17.9867 -5.83264 -18.187 0 0 -46.2131 PRESSURE: 2369800 -12261.2 -115.823 -157.419 -115.823 -12260.2 -132.748 -142.498 -137.128 -13665 GPRESSURE: 2369800 459.196 31.7012 -203.265 -137.057 301.7 -147.973 107.606 -196.966 -1456.76 PRESSAVG: 2369800 575.034 -121.729 -18.5102 -121.729 644.479 -81.3622 -7.31587 -85.7058 -1083.76 GPRESSAVG: 2369800 570.997 -119.931 -32.2938 -126.318 649.09 -82.6397 -1.26279 -80.9361 -1082.34 ENERGY: 2369800 6491.6107 12307.4205 5046.6767 234.3718 -113625.4152 1244.9183 2.6325 0.0000 35202.3353 -53095.4493 308.4210 -88297.7846 -52902.8717 309.5542 -12728.7753 -231.9531 455379.8614 45.2511 45.9172 SMD 2369900 -18.4947 -5.99968 -18.1713 0 0 -52.0009 PRESSURE: 2369900 -11610.3 35.2988 262.296 35.2988 -11967 -106.224 271.795 -109.146 -12906.6 GPRESSURE: 2369900 1073.79 170.42 165.014 71.294 725.239 -97.798 170.462 -265.843 -823.324 PRESSAVG: 2369900 485.25 -4.12967 -58.7304 -4.12967 654.574 -218.891 -47.3855 -225.879 -1182.99 GPRESSAVG: 2369900 488.368 -11.3983 -54.2953 0.84266 646.718 -211.307 -45.5356 -232.848 -1186.44 ENERGY: 2369900 6406.1299 12257.1833 5047.2456 256.1509 -113676.4336 1337.8703 2.8593 0.0000 35245.6670 -53123.3274 308.8006 -88368.9943 -52940.3134 309.0953 -12161.2819 325.2335 455423.3453 -14.3875 -17.1177 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2370000 -18.2416 -5.75597 -17.9379 0 0 -133.44 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2370000 -11726.8 -612.146 -419.536 -612.146 -11500.1 -105.471 -411.976 -107.47 -13691.9 GPRESSURE: 2370000 567.897 -282.056 -282.57 -452.791 709.784 -122.58 -181.885 -223.738 -1714.99 PRESSAVG: 2370000 674.875 18.729 -83.9708 18.729 558.126 -140.988 -75.143 -145.856 -1129.09 GPRESSAVG: 2370000 673.198 16.7346 -90.5938 13.9209 555.084 -146.19 -81.8115 -139.594 -1131.11 TIMING: 2370000 CPU: 25479.2, 0.0229354/step Wall: 25479.2, 0.0229354/step, 31.1476 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370000 6449.8281 12262.0828 5054.3353 247.5716 -113527.6632 1169.7112 2.3932 0.0000 35233.4685 -53108.2725 308.6937 -88341.7410 -52917.5969 310.2325 -12306.2387 -145.7704 456217.1789 34.6356 32.3897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2370000 WRITING COORDINATES TO DCD FILE AT STEP 2370000 WRITING COORDINATES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART VELOCITIES SMD 2370100 -17.8457 -5.69797 -18.0454 0 0 -96.4337 PRESSURE: 2370100 -11896.1 -292.536 -240.138 -292.536 -12762.7 -503.791 -237.245 -502.38 -13517.5 GPRESSURE: 2370100 343.928 -126.77 -53.1028 -64.5715 -443.641 -378.843 -54.6283 -334.529 -1671.56 PRESSAVG: 2370100 476.455 -49.3403 -55.0824 -49.3403 490.156 -239.123 -48.8277 -241.007 -1046.79 GPRESSAVG: 2370100 468.539 -50.8663 -42.3745 -40.0184 500.593 -231.417 -55.0354 -242.871 -1053.72 ENERGY: 2370100 6523.2714 12272.4258 4967.9938 247.6363 -113404.6980 1082.3749 3.5608 0.0000 35173.4376 -53133.9975 308.1678 -88307.4350 -52949.4064 309.0693 -12725.4732 -590.4250 456206.8121 -26.7249 -28.1958 SMD 2370200 -17.8722 -5.84631 -18.1371 0 0 -64.9151 PRESSURE: 2370200 -11918 -365.239 -107.765 -365.239 -11547.7 -264.903 -97.9258 -268.116 -13307.1 GPRESSURE: 2370200 451.815 13.0105 35.3832 -39.0321 456.24 -163.172 -195.19 -206.681 -1176.24 PRESSAVG: 2370200 603.727 -54.8605 -153.067 -54.8605 548.472 -158.858 -144.949 -161.78 -1042.61 GPRESSAVG: 2370200 606.624 -43.0451 -158.717 -65.0165 549.867 -174.979 -138.138 -155.544 -1035.79 ENERGY: 2370200 6441.1123 12147.4924 5085.3878 254.9872 -113417.2627 1146.2180 4.0453 0.0000 35160.6545 -53177.3652 308.0558 -88338.0197 -52995.0113 308.7930 -12257.5783 -89.3958 455520.8098 36.5280 40.2330 SMD 2370300 -17.7274 -6.08688 -18.3529 0 -0 9.70677 PRESSURE: 2370300 -10892.7 -210.121 175.956 -210.121 -11531.6 -110.793 189.492 -112.853 -13116.1 GPRESSURE: 2370300 1156.22 -164.69 26.0924 -134.604 717.571 -139.475 1.40093 -107.862 -1161.64 PRESSAVG: 2370300 556.201 -109.012 -66.5568 -109.012 471.947 -172.433 -52.9853 -173.996 -1042.8 GPRESSAVG: 2370300 555.204 -105.155 -57.8251 -102.911 475.461 -173.542 -57.8369 -182.162 -1043.66 ENERGY: 2370300 6360.3871 12344.8748 5077.1769 250.4651 -113807.6201 1368.2985 4.2315 0.0000 35222.6206 -53179.5655 308.5987 -88402.1861 -52998.0052 308.6879 -11846.8248 237.3848 454453.4091 -4.8856 -4.3323 SMD 2370400 -18.3431 -5.55661 -18.161 0 0 -57.3145 PRESSURE: 2370400 -11529.3 8.25031 182.801 8.25031 -12202.9 -11.8386 203.533 -21.1667 -13367.1 GPRESSURE: 2370400 577.794 75.3855 44.8477 2.38431 451.995 -174.178 167.476 -80.6294 -992.669 PRESSAVG: 2370400 636.516 21.3484 -40.1882 21.3484 389.293 -108.01 -28.2796 -112.479 -1038.64 GPRESSAVG: 2370400 638.385 2.85363 -55.2834 17.6247 389.022 -103.767 -21.0963 -110.406 -1040.29 ENERGY: 2370400 6486.2275 12192.2933 5018.7700 246.3200 -113833.8026 1360.9741 3.6999 0.0000 35283.6081 -53241.9098 309.1330 -88525.5178 -53055.4677 309.0913 -12366.4070 12.3736 454555.5042 -4.2763 -4.2938 SMD 2370500 -18.1366 -5.31489 -17.7693 0 0 -193.751 PRESSURE: 2370500 -11650.1 128.575 -66.6282 128.575 -12452.3 -5.42096 -53.5871 -28.4035 -13674.2 GPRESSURE: 2370500 532.466 79.5105 -91.2528 17.8262 275.376 2.3036 -102.733 -108.111 -1473.65 PRESSAVG: 2370500 639.31 -9.49363 -84.6022 -9.49363 616.802 -103.367 -62.2229 -121.744 -1218.15 GPRESSAVG: 2370500 638.673 -9.87403 -76.6964 -10.5388 616.214 -101.631 -71.3663 -118.431 -1209.42 ENERGY: 2370500 6528.1047 12251.5611 4995.6262 260.4729 -113865.5066 1454.2323 3.6340 0.0000 35074.3506 -53297.5247 307.2996 -88371.8753 -53120.7950 308.4343 -12592.2194 -221.9355 455209.6853 12.6546 15.1567 SMD 2370600 -18.2149 -5.62171 -17.9097 0 0 -145.308 PRESSURE: 2370600 -11793.8 42.612 56.0441 42.612 -11939.8 176.566 67.6109 152.54 -12972.5 GPRESSURE: 2370600 389.733 69.6963 178.795 24.035 657.444 -56.4117 138.752 -179.446 -953.154 PRESSAVG: 2370600 622.293 60.9542 -40.9235 60.9542 673.266 -87.2622 -24.9421 -111.819 -1231.66 GPRESSAVG: 2370600 622.054 68.3169 -42.8039 63.9088 673.853 -82.4448 -29.3757 -121.809 -1233.11 ENERGY: 2370600 6473.3512 12238.2303 5050.7857 263.1975 -113889.1810 1450.9073 3.1589 0.0000 35057.1982 -53352.3518 307.1494 -88409.5501 -53172.3032 308.2065 -12235.3693 31.3409 454898.9479 21.2997 20.9317 SMD 2370700 -18.5533 -5.99749 -18.2308 0 0 -34.0995 PRESSURE: 2370700 -11191.3 77.1221 -23.073 77.1221 -11602.2 124.647 -18.1491 103.995 -13298.7 GPRESSURE: 2370700 1032.45 66.9687 122.621 74.0528 755.344 45.8569 -3.63496 121.28 -752.871 PRESSAVG: 2370700 681.976 -37.2743 -57.8984 -37.2743 552.394 -87.8086 -46.9538 -111.82 -1196.25 GPRESSAVG: 2370700 689.429 -52.01 -56.3023 -26.7239 553.646 -83.5366 -37.2079 -107.603 -1204.19 ENERGY: 2370700 6459.7560 12234.1062 5041.6539 258.3909 -113859.9921 1419.1813 4.1392 0.0000 35088.9202 -53353.8444 307.4273 -88442.7646 -53173.0078 308.0282 -12030.7266 344.9761 453249.5277 12.7053 12.9619 SMD 2370800 -18.307 -5.67035 -18.0671 0 0 -91.3254 PRESSURE: 2370800 -11527.1 175.856 -400.379 175.856 -12622 40.4301 -397.625 33.2685 -13550 GPRESSURE: 2370800 548.923 145.249 -233.793 159.539 19.0859 -162.628 -211.485 -82.5042 -1030.07 PRESSAVG: 2370800 688.083 -32.0187 -11.8661 -32.0187 516.082 -201.49 -7.40922 -213.463 -1101.83 GPRESSAVG: 2370800 677.899 -30.2163 -15.4786 -36.8625 512.423 -205.791 -12.501 -198.114 -1097.9 ENERGY: 2370800 6457.3890 12235.5972 5006.5320 251.3603 -113593.0651 1256.7136 1.8708 0.0000 35108.0867 -53275.5156 307.5952 -88383.6023 -53089.2420 308.4940 -12566.3793 -154.0201 454192.8302 34.1102 30.8078 SMD 2370900 -18.019 -5.37897 -17.8753 0 0 -158.305 PRESSURE: 2370900 -11349.5 149.484 143.207 149.484 -11477.2 -187.467 158.103 -190.507 -12877.3 GPRESSURE: 2370900 845.847 -98.7773 166.446 124.133 834.961 -345.494 167.055 -166.024 -701.818 PRESSAVG: 2370900 618.817 -41.9687 -70.7547 -41.9687 566.056 -78.8441 -62.2475 -87.3472 -1206.02 GPRESSAVG: 2370900 615.455 -34.5872 -73.4693 -40.3907 568.835 -85.242 -61.9297 -96.4577 -1208.18 ENERGY: 2370900 6344.3238 12388.5708 5038.1171 269.8981 -113836.7139 1354.9618 1.6512 0.0000 35187.3216 -53251.8695 308.2894 -88439.1912 -53069.3095 309.1410 -11901.3323 326.3300 453673.2520 -7.0496 -7.9639 SMD 2371000 -18.1848 -5.57587 -18.2656 0 0 -23.0498 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2371000 -11338 372.519 -264.907 372.519 -11429.3 162.354 -248.329 167.508 -13056.4 GPRESSURE: 2371000 798.367 252.443 -330.764 164.973 983.838 100.063 -218.958 219.191 -1135.16 PRESSAVG: 2371000 596.038 133.561 -30.1963 133.561 643.172 -121.507 -13.0916 -119.259 -1172.51 GPRESSAVG: 2371000 607.444 139.632 -33.0472 133.849 636.106 -114.798 -3.53716 -121.948 -1173.77 TIMING: 2371000 CPU: 25502.2, 0.0229082/step Wall: 25502.2, 0.0229082/step, 31.1042 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2371000 6336.2164 12358.8895 5050.7448 252.3101 -113697.4982 1298.0688 3.3680 0.0000 35097.0833 -53300.8172 307.4988 -88397.9005 -53111.2863 309.4562 -11941.2310 215.6829 455041.6637 22.2321 23.2608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2371000 WRITING COORDINATES TO DCD FILE AT STEP 2371000 WRITING COORDINATES TO RESTART FILE AT STEP 2371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2371000 FINISHED WRITING RESTART VELOCITIES SMD 2371100 -18.2469 -5.45996 -18.6183 0 -0 99.1077 PRESSURE: 2371100 -11059.8 433.367 178.279 433.367 -11332.5 56.551 182.78 54.22 -13205.2 GPRESSURE: 2371100 979.944 302.48 226.969 312.174 977.576 -5.40731 299.53 -12.8031 -1022.63 PRESSAVG: 2371100 705.341 111.032 -117.682 111.032 648.521 -15.4836 -107.041 -14.816 -1350.15 GPRESSAVG: 2371100 700.329 103.928 -112.539 99.8011 652.089 -16.43 -113.155 -13.141 -1341.89 ENERGY: 2371100 6426.7273 12347.7921 5004.8986 260.9407 -113802.3606 1402.0479 2.9199 0.0000 35257.7607 -53099.2734 308.9066 -88357.0341 -52913.9717 308.4205 -11865.8405 311.6317 455056.9873 1.2379 3.5102 SMD 2371200 -18.3221 -5.48867 -18.2272 0 0 -37.1171 PRESSURE: 2371200 -11986.2 -270.064 -75.3948 -270.064 -11950.5 129.097 -61.8065 137.237 -13228.2 GPRESSURE: 2371200 269.787 -91.4899 -28.6212 -190.081 523.622 -19.908 201.597 -51.8372 -1135.25 PRESSAVG: 2371200 612.365 40.7467 -71.4629 40.7467 576.118 -36.4808 -60.4229 -35.7296 -1272.77 GPRESSAVG: 2371200 608.135 45.4636 -58.468 56.7016 571.376 -38.1354 -63.1046 -33.5977 -1272.28 ENERGY: 2371200 6394.2087 12296.6046 5044.7671 237.8280 -113479.6925 1138.1699 1.9391 0.0000 35311.3849 -53054.7902 309.3764 -88366.1751 -52858.9943 309.2028 -12388.2878 -113.9462 456490.3445 -28.0949 -30.9214 LDB: ============= START OF LOAD BALANCING ============== 25514.4 LDB: ============== END OF LOAD BALANCING =============== 25514.4 SMD 2371300 -18.3094 -5.40621 -18.0224 0 0 -108.6 PRESSURE: 2371300 -11741.6 123.911 -71.5527 123.911 -11984.6 -76.0673 -61.0346 -64.1408 -13716 GPRESSURE: 2371300 637.911 -0.996058 -223.309 34.1558 411.664 -32.3964 -86.2925 -76.5815 -1350.19 PRESSAVG: 2371300 591.422 27.8521 -71.1681 27.8521 663.561 -48.2228 -50.1874 -43.1253 -1230.84 GPRESSAVG: 2371300 593.035 27.113 -79.5539 18.7606 670.185 -56.1649 -46.4258 -36.1389 -1231.57 ENERGY: 2371300 6348.5638 12327.8541 5014.4911 241.4357 -114258.6384 1620.1343 2.0465 0.0000 35526.9049 -53177.2081 311.2646 -88704.1129 -52986.2757 309.7937 -12480.7409 -100.2056 455204.7511 8.0467 10.5495 LDB: ============= START OF LOAD BALANCING ============== 25516.6 LDB: TIME 25516.6 LOAD: AVG 1.50786 MAX 1.5508 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2241 LDB: TIME 25516.6 LOAD: AVG 1.50786 MAX 1.5508 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2241 LDB: ============== END OF LOAD BALANCING =============== 25516.6 SMD 2371400 -17.9808 -5.64851 -17.9524 0 0 -133.262 PRESSURE: 2371400 -11819.3 117.842 -429.042 117.842 -11320.9 -47.0551 -420.53 -36.798 -13023.7 GPRESSURE: 2371400 602.953 221.831 -270.929 106.12 559.792 -22.3524 -229.074 23.5148 -1032.39 PRESSAVG: 2371400 619.646 44.9606 -64.8354 44.9606 627.615 -39.7297 -56.9814 -27.6076 -1129.87 GPRESSAVG: 2371400 624.238 46.729 -63.7447 38.0471 622.963 -30.9594 -56.3131 -35.5886 -1130.86 ENERGY: 2371400 6374.8973 12229.8767 5005.2127 250.5543 -113893.7161 1347.6765 3.3545 0.0000 35392.3960 -53289.7480 310.0862 -88682.1440 -53099.9564 310.2905 -12054.6265 43.4530 456408.1748 39.1290 38.7800 SMD 2371500 -17.9892 -6.02393 -17.4751 0 0 -299.431 PRESSURE: 2371500 -11274.8 -201.508 -42.0205 -201.508 -11655.3 15.7375 -36.1129 12.2169 -12520.9 GPRESSURE: 2371500 937.581 -52.3386 107.603 48.6444 647.389 -171.262 158.582 -140.454 -511.735 PRESSAVG: 2371500 566.811 23.4593 -8.46453 23.4593 482.117 -96.3956 1.15778 -95.9721 -1152.93 GPRESSAVG: 2371500 567.159 17.438 -5.20255 30.9832 495.578 -92.7331 3.78226 -81.1606 -1158.66 ENERGY: 2371500 6404.5313 12286.7031 4990.3201 266.3908 -114193.4087 1775.7443 2.7237 0.0000 35254.6571 -53212.3383 308.8794 -88466.9954 -53022.2021 309.0652 -11816.9827 357.7450 454879.9658 -34.6679 -31.9754 SMD 2371600 -17.9786 -5.64615 -17.8488 0 0 -169.947 PRESSURE: 2371600 -12349.6 91.9687 -335.871 91.9687 -11943.6 318.677 -325.138 306.497 -13187.4 GPRESSURE: 2371600 135.409 69.2322 -353.415 70.3197 431.507 153.092 -220.856 222.362 -991.765 PRESSAVG: 2371600 568.928 15.5842 48.8647 15.5842 558.921 -22.098 55.1684 -32.4742 -1107.48 GPRESSAVG: 2371600 569.174 14.9637 39.0846 10.5551 553.836 -30.2201 52.1988 -40.7731 -1101.7 ENERGY: 2371600 6487.4804 12285.3921 5050.5033 255.6585 -113695.1002 1175.3587 2.8688 0.0000 35194.8696 -53242.9688 308.3556 -88437.8384 -53055.8190 309.8645 -12493.5090 -141.6164 456013.6574 6.7911 7.1043 SMD 2371700 -18.4013 -5.62247 -18.1588 0 0 -62.5925 PRESSURE: 2371700 -12565.9 139.122 -293.433 139.122 -12068.4 -3.00449 -281.723 -13.4094 -13558.7 GPRESSURE: 2371700 -76.9415 208.87 -296.893 33.5481 278.26 -90.4059 -267.861 -155.215 -1543.32 PRESSAVG: 2371700 550.541 45.2606 -123.004 45.2606 655.552 -77.0245 -106.349 -90.7562 -1200.87 GPRESSAVG: 2371700 556.515 36.1522 -123.326 53.0946 641.117 -74.0133 -106.845 -95.1417 -1205.05 ENERGY: 2371700 6479.4989 12294.3121 5018.5119 240.8228 -113673.6037 1243.5710 2.2208 0.0000 35192.8626 -53201.8036 308.3380 -88394.6663 -53015.3625 309.4325 -12731.0170 -447.3330 455561.7582 1.7417 -2.4715 SMD 2371800 -18.04 -6.01955 -17.9543 0 0 -133.977 PRESSURE: 2371800 -12081.9 -4.50841 -80.147 -4.50841 -11572.2 446.783 -63.8425 449.386 -12946.2 GPRESSURE: 2371800 476.979 41.3077 -66.1183 -230.262 736.825 328.364 43.1471 219.749 -712.408 PRESSAVG: 2371800 454.312 26.5078 34.3756 26.5078 598.667 -73.3524 48.4692 -76.8345 -1068.15 GPRESSAVG: 2371800 450.993 32.9844 36.1918 21.9962 609.209 -76.9923 56.4669 -77.5329 -1070.64 ENERGY: 2371800 6480.6916 12389.7576 4995.6668 234.4127 -113825.5129 1362.3249 2.1199 0.0000 35068.3584 -53292.1810 307.2471 -88360.5394 -53112.8970 309.0200 -12200.0814 167.1321 454043.1533 -5.0577 -3.4793 SMD 2371900 -17.9509 -6.00128 -18.0018 0 0 -117.848 PRESSURE: 2371900 -12151 175.96 134.912 175.96 -11609.7 319.537 153.151 324.289 -13845.2 GPRESSURE: 2371900 397.866 -24.4451 102.439 -21.3657 739.631 337.37 98.1504 249.036 -1652.78 PRESSAVG: 2371900 636.027 148.877 -71.873 148.877 569.752 -21.7453 -56.0057 -18.6694 -1170.53 GPRESSAVG: 2371900 634.324 143.112 -66.1799 142.602 575.465 -12.9601 -62.7067 -23.5192 -1173.02 ENERGY: 2371900 6407.8641 12343.4077 5006.1802 224.8576 -113530.6136 1126.8945 3.6219 0.0000 35153.1266 -53264.6611 307.9898 -88417.7877 -53080.5234 308.5629 -12535.3032 -171.7622 454890.2911 11.7512 12.2556 SMD 2372000 -18.2098 -6.04115 -18.4033 0 -0 21.2956 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2372000 -11519.2 284.07 62.279 284.07 -11698.8 109.613 84.5501 113.892 -13062.7 GPRESSURE: 2372000 938.38 245.957 66.3463 72.4381 618.412 -71.3237 119.049 136.412 -919.755 PRESSAVG: 2372000 586.738 75.2559 -30.178 75.2559 664.758 63.3681 -10.0974 71.2059 -1220.5 GPRESSAVG: 2372000 591.827 71.1884 -35.1976 85.8885 645.737 57.634 -14.3671 78.5746 -1215.79 TIMING: 2372000 CPU: 25525.1, 0.0229197/step Wall: 25525.1, 0.0229197/step, 31.1135 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2372000 6403.5900 12195.1625 5019.1350 245.8447 -113848.5383 1440.1604 4.6659 0.0000 35257.2820 -53282.6979 308.9024 -88539.9799 -53096.7262 309.0020 -12093.5845 212.3458 454071.9113 10.3328 7.2582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2372000 WRITING COORDINATES TO DCD FILE AT STEP 2372000 WRITING COORDINATES TO RESTART FILE AT STEP 2372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2372000 FINISHED WRITING RESTART VELOCITIES SMD 2372100 -18.2508 -6.06592 -18.0147 0 0 -114.059 PRESSURE: 2372100 -11899.9 95.6458 -81.8692 95.6458 -11581.5 545.098 -63.6179 550.155 -13530.6 GPRESSURE: 2372100 158.395 51.279 -50.4007 101.539 486.649 193.803 96.5292 103.78 -1530.07 PRESSAVG: 2372100 610.478 2.47532 -20.5535 2.47532 640.609 26.2371 -0.291171 33.5548 -1253.7 GPRESSAVG: 2372100 609.808 18.887 -20.9009 -3.87618 645.508 26.1793 3.85657 32.0957 -1262.01 ENERGY: 2372100 6407.5204 12249.9948 5022.3967 246.8933 -113734.6912 1324.7599 2.4592 0.0000 35167.1386 -53313.5283 308.1126 -88480.6669 -53126.0640 308.5576 -12337.3528 -295.0087 455601.1561 -0.8716 -2.2328 SMD 2372200 -18.4012 -5.80889 -17.366 0 0 -339.757 PRESSURE: 2372200 -11055 66.2422 52.6537 66.2422 -10931.5 25.0613 71.0267 26.8301 -13209 GPRESSURE: 2372200 786.135 81.6077 35.3068 -47.7296 998.901 -90.2051 41.7932 -54.8823 -1019.02 PRESSAVG: 2372200 561.64 150.516 37.9461 150.516 682.041 126.922 56.0838 127.876 -1285.05 GPRESSAVG: 2372200 562.331 158.186 34.1575 153.869 676.911 128.93 58.618 123.553 -1277.96 ENERGY: 2372200 6315.5992 12320.2069 5063.0902 262.6590 -113610.9473 1279.1489 2.1230 0.0000 35156.8923 -53211.2278 308.0228 -88368.1201 -53019.0535 308.4877 -11731.8266 255.3370 455767.7360 -13.7904 -12.9065 SMD 2372300 -18.3937 -5.51163 -18.0864 0 0 -89.8246 PRESSURE: 2372300 -11979.7 70.1813 18.944 70.1813 -11218.2 139.477 44.7768 138.37 -13159.5 GPRESSURE: 2372300 397.415 -5.57609 115.931 47.1334 653.53 21.2845 208.951 -104.699 -862.742 PRESSAVG: 2372300 566.623 -12.4151 -1.33701 -12.4151 664.805 -70.5938 16.5241 -66.351 -1267.08 GPRESSAVG: 2372300 559.859 -28.3184 -2.42043 -11.85 670.439 -75.0234 13.1963 -56.69 -1259.42 ENERGY: 2372300 6340.0106 12190.3983 5008.3226 261.8367 -113404.2563 1201.9439 3.8269 0.0000 35142.5240 -53255.3933 307.8969 -88397.9174 -53070.3318 308.1519 -12119.1181 62.7345 456379.9863 -11.8858 -9.7075 SMD 2372400 -18.3442 -5.56333 -18.332 0 0 -4.86208 PRESSURE: 2372400 -11310.4 -31.7869 9.53336 -31.7869 -11206.3 326.625 21.1918 332.347 -13480.3 GPRESSURE: 2372400 767.348 -32.1454 -93.6612 74.9134 675.921 133.296 170.39 99.459 -986.34 PRESSAVG: 2372400 619.37 6.16941 -53.9005 6.16941 622.125 10.951 -26.2553 10.752 -1205.63 GPRESSAVG: 2372400 624.409 14.377 -44.6003 4.46053 621.746 10.278 -28.588 4.77094 -1215.42 ENERGY: 2372400 6386.6212 12180.1862 5032.4817 245.4146 -113677.3309 1364.1576 2.4405 0.0000 35167.7298 -53298.2994 308.1178 -88466.0292 -53116.6472 307.9790 -11999.0170 152.3094 455675.5969 11.9549 10.2465 SMD 2372500 -18.5432 -5.94225 -17.8861 0 0 -160.131 PRESSURE: 2372500 -11842.4 96.5896 -93.1745 96.5896 -11296.4 -120.695 -68.3633 -116.173 -13555.6 GPRESSURE: 2372500 376.222 145.595 -220.822 69.3104 685.644 -108.473 150.483 -188.683 -1455.66 PRESSAVG: 2372500 700.351 -34.4889 -45.2747 -34.4889 675.228 94.847 -16.9565 91.3496 -1375.49 GPRESSAVG: 2372500 702.758 -35.8255 -45.6881 -35.2141 673.117 100.698 -15.5965 85.519 -1374.05 ENERGY: 2372500 6445.6647 12343.2116 5023.7039 254.0923 -113687.4843 1266.5573 2.2090 0.0000 35126.6472 -53225.3983 307.7578 -88352.0455 -53040.0995 307.9193 -12231.4648 -131.2665 455978.0192 0.0293 0.6068 SMD 2372600 -18.2249 -5.94083 -17.7996 0 0 -190.496 PRESSURE: 2372600 -12223.8 -212.193 -137.597 -212.193 -12163 200.625 -116.614 204.822 -13878.8 GPRESSURE: 2372600 183.476 -156.427 -59.7997 -127.198 35.5811 200.548 36.13 15.8686 -1637.53 PRESSAVG: 2372600 743.79 -13.5781 -15.1383 -13.5781 613.6 5.03038 7.86756 9.07932 -1336.66 GPRESSAVG: 2372600 742.847 -13.9049 -18.2683 -8.12757 622.101 -1.80404 13.3738 20.8953 -1329.53 ENERGY: 2372600 6459.4342 12273.4421 5076.3059 231.8574 -113618.2591 1068.2125 2.2157 0.0000 35266.4997 -53240.2915 308.9831 -88506.7912 -53057.0118 308.7787 -12755.2029 -472.8233 455659.1812 6.9101 11.8075 SMD 2372700 -18.1171 -5.801 -18.0887 0 0 -90.4223 PRESSURE: 2372700 -11138.4 -23.6207 -58.4746 -23.6207 -11791.4 382.627 -35.0202 382.146 -13633.2 GPRESSURE: 2372700 1039.59 -100.039 -143.429 17.5993 345.484 235.006 50.3388 237.587 -1269.18 PRESSAVG: 2372700 709.123 -26.2791 -138.644 -26.2791 586.06 67.1971 -119.2 69.9164 -1227.08 GPRESSAVG: 2372700 701.943 -32.316 -128.089 -35.6837 591.961 61.2119 -124.672 68.2733 -1232.03 ENERGY: 2372700 6383.6230 12220.7712 5066.8416 259.5910 -113564.7551 1201.5119 2.5040 0.0000 35259.2733 -53170.6391 308.9198 -88429.9124 -52980.5497 308.4289 -12187.6403 38.6329 454897.7928 22.6999 20.6263 SMD 2372800 -18.5096 -5.91163 -18.0665 0 0 -98.484 PRESSURE: 2372800 -11225.1 -63.4306 221.926 -63.4306 -11166 12.254 237.219 14.3897 -13092.8 GPRESSURE: 2372800 1007.58 75.2666 56.4099 -18.2578 977.147 83.7903 264.042 93.3761 -743.597 PRESSAVG: 2372800 665.23 60.6499 -18.4567 60.6499 599.755 59.303 2.26129 61.5805 -1239.37 GPRESSAVG: 2372800 663.406 63.6986 -35.753 64.6936 596.7 67.2394 -5.5485 59.8307 -1236.34 ENERGY: 2372800 6390.8529 12291.0262 5085.6550 247.4316 -113795.8545 1440.6161 2.0642 0.0000 35203.7156 -53134.4928 308.4331 -88338.2084 -52947.3604 308.7312 -11828.0026 413.7089 454432.8668 8.5387 7.9212 SMD 2372900 -18.3283 -5.7363 -18.1923 0 0 -55.1162 PRESSURE: 2372900 -11787 456.063 -472.107 456.063 -11434.2 96.171 -452.588 106.436 -13544.2 GPRESSURE: 2372900 499.909 331.213 -266.683 324.813 497.636 173.837 -171.91 39.9166 -1370.7 PRESSAVG: 2372900 632.132 94.1666 -2.57725 94.1666 635.921 4.8878 22.1809 2.74363 -1310.27 GPRESSAVG: 2372900 638.547 96.6301 7.79612 94.5081 628.017 -1.18921 28.8456 0.5802 -1312.92 ENERGY: 2372900 6349.7817 12296.1616 5095.2433 252.5298 -113446.3125 987.8273 3.2614 0.0000 35289.1040 -53172.4034 309.1812 -88461.5074 -52986.9518 308.9165 -12255.1618 -124.3849 455102.1910 -14.0728 -15.4508 SMD 2373000 -18.1688 -5.77692 -18.198 0 0 -53.5162 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2373000 -11812.1 92.2481 -183.3 92.2481 -11416.6 376.081 -161.199 392.672 -13999.9 GPRESSURE: 2373000 540.264 23.9012 -72.283 58.9186 867.89 166.776 35.9987 376.791 -1687.22 PRESSAVG: 2373000 647.44 -11.2659 -87.4652 -11.2659 604.753 79.3991 -66.763 94.3083 -1184.79 GPRESSAVG: 2373000 657.912 -13.9084 -88.5465 -18.2545 605.822 89.3992 -67.924 95.865 -1188.17 TIMING: 2373000 CPU: 25547.9, 0.0228725/step Wall: 25547.9, 0.0228725/step, 31.043 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2373000 6383.1338 12251.4403 5079.1493 269.8368 -113333.6338 957.0494 5.2659 0.0000 35133.6347 -53254.1237 307.8191 -88387.7583 -53063.2556 309.1604 -12409.5484 -93.0213 455193.5065 22.4687 25.1879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2373000 WRITING COORDINATES TO DCD FILE AT STEP 2373000 WRITING COORDINATES TO RESTART FILE AT STEP 2373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2373000 FINISHED WRITING RESTART VELOCITIES SMD 2373100 -18.0087 -5.65526 -17.7951 0 0 -193.801 PRESSURE: 2373100 -12308.5 275.682 -65.2328 275.682 -12277.7 -87.6556 -39.54 -76.429 -14298.4 GPRESSURE: 2373100 140.474 280.528 -114.865 250.872 124.192 -30.0901 -148.774 -247.18 -1971.85 PRESSAVG: 2373100 635.19 69.2558 -77.1883 69.2558 687.547 -94.5405 -52.9422 -79.0773 -1341.54 GPRESSAVG: 2373100 627.2 74.3832 -81.7925 75.5837 687.996 -96.9131 -46.9211 -72.1494 -1339.78 ENERGY: 2373100 6459.7026 12287.5182 5046.9077 259.9038 -113417.5849 890.9409 3.8918 0.0000 35169.2530 -53299.4670 308.1311 -88468.7200 -53104.6674 308.5414 -12961.5381 -569.0601 455208.3647 -6.2683 -8.1943 SMD 2373200 -18.1966 -5.45824 -17.8344 0 0 -180.496 PRESSURE: 2373200 -11480.9 558.593 135.746 558.593 -11622.9 -223.21 154.739 -213.067 -12970.6 GPRESSURE: 2373200 694.96 229.648 -0.986415 331.562 491.09 -54.3529 13.7089 -120.295 -878.43 PRESSAVG: 2373200 553.643 105.609 7.15237 105.609 696.629 -133.233 28.4313 -124.333 -1208.56 GPRESSAVG: 2373200 547.684 105.357 10.772 99.2055 695.7 -138.941 17.0602 -129.78 -1205.81 ENERGY: 2373200 6332.6679 12261.4129 5066.7532 248.4205 -113176.5892 897.3022 3.0871 0.0000 34987.9973 -53378.9481 306.5431 -88366.9454 -53194.3138 308.3895 -12024.8210 102.5399 454907.8939 13.9026 12.5253 SMD 2373300 -18.3283 -5.55247 -18.4647 0 -0 38.1213 PRESSURE: 2373300 -11970.2 -193.811 199.65 -193.811 -11837.7 -375.102 211.641 -358.639 -13374.6 GPRESSURE: 2373300 222.614 -261.744 162.752 -198.525 418.859 -475.627 57.6057 -348.391 -1286.28 PRESSAVG: 2373300 392.112 117.507 89.5206 117.507 690.295 -140.233 109.807 -131.507 -1086.06 GPRESSAVG: 2373300 399.003 110.379 80.4479 125.876 693.348 -132.581 122.726 -136.437 -1092.86 ENERGY: 2373300 6483.1044 12306.9055 5077.2114 261.7984 -113401.3918 947.2972 2.9260 0.0000 34981.7006 -53340.4482 306.4879 -88322.1488 -53158.8583 307.9502 -12394.1569 -214.9346 454216.2286 -1.2179 -0.1693 SMD 2373400 -18.4533 -5.75472 -18.493 0 -0 47.5975 PRESSURE: 2373400 -11961.6 61.864 -47.8511 61.864 -11396.9 -128.135 -38.3086 -109.853 -13130.3 GPRESSURE: 2373400 637.353 -85.648 223.772 12.2205 921.797 -320.764 130.107 -65.4787 -1035.2 PRESSAVG: 2373400 496.606 65.1437 34.1848 65.1437 666.629 -99.1361 49.2373 -83.4189 -1192.68 GPRESSAVG: 2373400 492.953 55.2851 42.0344 64.6713 664.373 -94.6251 54.5215 -83.149 -1186.27 ENERGY: 2373400 6385.7897 12286.3990 5059.9154 233.9181 -113786.6660 1309.6524 3.4672 0.0000 35158.4136 -53349.1106 308.0362 -88507.5242 -53162.1731 308.3976 -12162.9255 174.6494 453727.7200 -9.8138 -9.6491 SMD 2373500 -18.4596 -5.84412 -18.1283 0 0 -79.4632 PRESSURE: 2373500 -12070.1 -233.95 -119.301 -233.95 -11858.1 35.4666 -108.533 56.9075 -13022.2 GPRESSURE: 2373500 423.791 -154.108 -115.371 -76.655 401.811 -63.7599 152.049 34.5895 -766.596 PRESSAVG: 2373500 508.611 -17.0897 33.6606 -17.0897 686.546 17.344 44.5749 36.924 -1159.26 GPRESSAVG: 2373500 512.091 2.73435 29.7822 -16.4804 690.988 11.7334 42.7289 36.7717 -1163.16 ENERGY: 2373500 6355.7029 12201.0056 5072.9699 247.4463 -113315.6110 1010.4056 3.9487 0.0000 35149.9312 -53274.2010 307.9618 -88424.1322 -53079.5812 308.5526 -12316.7764 19.6685 454917.0685 11.9661 13.3064 SMD 2373600 -18.2099 -5.82995 -17.6592 0 0 -242.769 PRESSURE: 2373600 -11969.4 -18.1242 -331.694 -18.1242 -11111.1 117.01 -323.223 133.854 -13320.1 GPRESSURE: 2373600 301.5 -139.255 -117.58 -31.9413 788.133 21.0684 -247.471 -14.2081 -1193.51 PRESSAVG: 2373600 649.402 -25.1555 -109.824 -25.1555 650.648 -32.3113 -95.7259 -11.3243 -1375.83 GPRESSAVG: 2373600 646.24 -32.3675 -111.392 -34.1432 640.923 -33.873 -102.308 -14.0319 -1382.63 ENERGY: 2373600 6329.8156 12375.4686 5049.1350 232.1354 -113599.4997 1214.6062 2.2156 0.0000 35101.7228 -53294.4006 307.5395 -88396.1234 -53112.5758 307.3822 -12133.5339 -34.6270 454592.5197 -25.2597 -31.8214 SMD 2373700 -17.9721 -5.5538 -17.6202 0 0 -256.64 PRESSURE: 2373700 -11750.1 79.3809 3.16991 79.3809 -11865.2 389.952 5.17126 412.465 -13916.2 GPRESSURE: 2373700 669.493 172.326 -100.994 -42.8883 712.512 56.7226 -45.7551 114.467 -1241.62 PRESSAVG: 2373700 648.792 -11.4505 -110.173 -11.4505 699.682 40.9046 -104.072 62.8855 -1264.87 GPRESSAVG: 2373700 647.777 -13.7396 -103.779 -17.582 706.292 39.4398 -112.122 53.2691 -1251.94 ENERGY: 2373700 6468.8578 12165.2680 5064.0837 253.1793 -113860.9964 1470.9174 2.5886 0.0000 35106.2092 -53329.8924 307.5788 -88436.1015 -53154.1921 308.3880 -12510.5029 46.7939 454572.3074 27.8670 34.0442 SMD 2373800 -18.1397 -5.14294 -17.8484 0 0 -177.73 PRESSURE: 2373800 -11703.1 125.215 -413.971 125.215 -11732.6 -132.965 -397.663 -125.443 -13520 GPRESSURE: 2373800 685.141 58.2617 -73.6427 -21.5371 334.191 -136.733 -146.561 56.2783 -1227.32 PRESSAVG: 2373800 599.446 43.3513 -187.541 43.3513 650.687 79.2439 -178.926 93.1598 -1277.18 GPRESSAVG: 2373800 606.573 38.7132 -184.782 51.7781 643.184 87.5075 -166.749 105.107 -1286.27 ENERGY: 2373800 6450.4594 12175.7385 5069.4852 230.0088 -113788.9545 1305.8238 1.3977 0.0000 35281.3810 -53274.6601 309.1135 -88556.0411 -53098.5960 308.5842 -12318.5527 -69.3305 454683.5939 -9.0147 -12.1720 SMD 2373900 -17.9796 -4.88689 -18.2378 0 0 -42.806 PRESSURE: 2373900 -11742.9 168.836 -544.328 168.836 -11063.1 281.453 -520.733 283.467 -13671.2 GPRESSURE: 2373900 517.684 8.08053 -18.3266 40.4796 928.327 127.239 -362.388 238.935 -1507.23 PRESSAVG: 2373900 542.345 -9.48904 -214.648 -9.48904 640.99 99.0875 -191.898 102.087 -1204.43 GPRESSAVG: 2373900 537.4 1.86683 -215.756 0.607627 641.057 99.7021 -189.835 108.861 -1199.48 ENERGY: 2373900 6410.4336 12091.5427 5035.9680 242.3574 -113374.0899 1115.5703 2.8254 0.0000 35213.8388 -53261.5537 308.5218 -88475.3925 -53073.5748 308.0284 -12159.0489 -20.4055 454861.8949 -7.0320 -7.0075 SMD 2374000 -17.905 -4.9726 -18.2268 0 0 -46.9582 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2374000 -12052.7 274.733 -330.772 274.733 -11798.1 61.3316 -324.468 72.1329 -13641.5 GPRESSURE: 2374000 538.931 229.583 -64.2324 167.989 286.756 76.5669 -252.065 201.402 -1659.98 PRESSAVG: 2374000 636.3 4.11292 -118.819 4.11292 513.754 47.9254 -107.892 57.4037 -1141.26 GPRESSAVG: 2374000 642.835 -3.49929 -125.312 -1.68724 520.161 48.1085 -116.987 56.2363 -1149.04 TIMING: 2374000 CPU: 25570.9, 0.0229217/step Wall: 25570.9, 0.0229217/step, 31.1035 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2374000 6502.8354 12131.8925 5055.4828 272.3775 -113455.6560 1140.2868 6.0677 0.0000 35111.7601 -53234.9530 307.6274 -88346.7132 -53052.4291 308.7961 -12497.4666 -278.0980 455751.0754 2.9311 4.6504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2374000 WRITING COORDINATES TO DCD FILE AT STEP 2374000 WRITING COORDINATES TO RESTART FILE AT STEP 2374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2374000 FINISHED WRITING RESTART VELOCITIES SMD 2374100 -18.1179 -5.48758 -17.8611 0 0 -174.372 PRESSURE: 2374100 -11307.4 144.998 -122.45 144.998 -11135.1 -79.1113 -112.046 -68.7274 -12939.3 GPRESSURE: 2374100 719.753 291.966 53.0004 217.639 804.636 -26.211 -110.138 64.5199 -921.663 PRESSAVG: 2374100 587.933 75.2492 -62.8458 75.2492 568.321 2.44974 -54.2537 12.7076 -1217.54 GPRESSAVG: 2374100 578.079 77.6683 -56.4544 83.5634 570.801 -4.63117 -57.5051 11.6608 -1210.7 ENERGY: 2374100 6411.9253 12057.2802 4990.2836 246.9986 -113772.2354 1462.1417 4.4543 0.0000 35269.4316 -53329.7200 309.0088 -88599.1516 -53146.7031 308.1343 -11793.9419 200.9087 455874.1140 -20.4275 -20.6064 SMD 2374200 -18.2407 -5.89682 -17.5422 0 0 -285.479 PRESSURE: 2374200 -11897.7 132.823 2.30056 132.823 -11380.9 12.3079 9.2038 18.1618 -13593.4 GPRESSURE: 2374200 575.183 285.279 -14.7672 21.61 739.859 80.9439 -167.959 176.093 -1463.19 PRESSAVG: 2374200 705.545 -0.98134 -108.07 -0.981341 484.266 66.3189 -99.2326 74.2229 -1217.19 GPRESSAVG: 2374200 711.946 -0.385968 -109.218 -13.8096 483.866 64.633 -92.0042 64.4945 -1218.02 ENERGY: 2374200 6410.6500 12143.8925 4978.6173 244.6751 -113513.3247 1291.8776 2.5582 0.0000 35164.8411 -53276.2131 308.0925 -88441.0541 -53094.7693 307.9478 -12290.6591 -49.3843 455508.5344 -9.1252 -7.4042 SMD 2374300 -18.4684 -5.98848 -17.5893 0 0 -269.471 PRESSURE: 2374300 -11603 121.647 34.3488 121.647 -11597.9 41.1978 44.9753 51.7852 -12950.8 GPRESSURE: 2374300 705.994 189.427 -4.17979 110.834 835.83 -1.38434 -121.188 153.781 -630.697 PRESSAVG: 2374300 703.341 148.764 -85.2494 148.764 595.635 60.9067 -80.703 68.2376 -1259.51 GPRESSAVG: 2374300 703.973 144.049 -86.664 150.391 599.919 58.1893 -87.4299 80.3205 -1257.27 ENERGY: 2374300 6404.9763 12111.5442 5066.3815 238.5780 -113725.6680 1476.0124 1.2394 0.0000 35237.5664 -53189.3698 308.7296 -88426.9362 -53002.2644 308.7052 -12050.5621 303.7091 453821.5878 13.1563 15.5420 SMD 2374400 -18.0251 -6.27149 -17.6555 0 0 -246.807 PRESSURE: 2374400 -11131.7 -2.29149 -104.452 -2.29149 -11978.8 -51.0572 -91.8036 -27.9057 -13076.5 GPRESSURE: 2374400 792.143 138.126 -71.8556 -129.855 486.697 -57.0915 -193.924 -154.832 -1048.34 PRESSAVG: 2374400 635.805 51.7578 -54.308 51.7578 599.496 -8.65113 -43.873 9.27134 -1166.82 GPRESSAVG: 2374400 624.577 56.2359 -56.9036 48.6386 599.762 -0.265488 -35.783 -8.82423 -1165.6 ENERGY: 2374400 6464.4297 12313.0312 5082.2641 249.7177 -113544.6120 1372.7312 2.6845 0.0000 34934.1864 -53125.5673 306.0716 -88059.7537 -52947.2772 308.6472 -12062.3402 76.8334 454728.7672 22.8283 19.5808 SMD 2374500 -17.7403 -5.99396 -18.196 0 0 -59.4052 PRESSURE: 2374500 -11103.9 -125.493 -331.805 -125.493 -11913.1 140.786 -323.652 167.205 -13265.1 GPRESSURE: 2374500 934.982 -372.528 -155.281 -129.396 734.447 132.984 -59.0182 -21.3502 -1485.38 PRESSAVG: 2374500 665.266 -16.2757 1.99076 -16.2757 517.313 -46.462 12.3873 -21.555 -1245.85 GPRESSAVG: 2374500 670.671 -13.6879 -3.86587 -17.552 508.435 -54.8822 10.947 -9.11641 -1242.48 ENERGY: 2374500 6322.5032 12240.3823 5029.2546 243.8384 -113343.9255 1130.0181 2.5257 0.0000 35293.4578 -53081.9455 309.2193 -88375.4033 -52887.4108 308.6616 -12094.0076 61.3513 456429.7628 -21.0906 -21.1245 SMD 2374600 -17.6979 -5.66537 -18.4408 0 -0 25.278 PRESSURE: 2374600 -11878.6 605.866 -8.5213 605.866 -11572.6 319.381 -2.90893 336.302 -12794.8 GPRESSURE: 2374600 407.378 173.876 19.5757 248.435 637.786 7.17347 53.903 277.194 -906.672 PRESSAVG: 2374600 579.764 -31.7662 -44.6073 -31.7662 651.77 -11.0752 -36.0289 10.011 -1193.14 GPRESSAVG: 2374600 580.752 -37.1767 -41.9398 -33.6557 658.992 -1.59769 -34.7329 8.18718 -1198.81 ENERGY: 2374600 6400.1230 12220.0215 5054.8318 255.4601 -113536.2625 1182.7703 1.3197 0.0000 35336.9491 -53084.7870 309.6004 -88421.7361 -52902.0164 309.3555 -12081.9995 46.1639 455052.0700 12.7989 13.6453 SMD 2374700 -18.2883 -5.8682 -18.5961 0 -0 78.9075 PRESSURE: 2374700 -11560.3 -342.138 -232.633 -342.138 -12027.4 532.318 -232.088 545.003 -13695.7 GPRESSURE: 2374700 735.949 -290.403 -107.373 -240.295 406.033 59.9365 -165.057 386.935 -1417.43 PRESSAVG: 2374700 622.698 37.9616 -69.0291 37.9616 629.043 70.592 -67.637 86.026 -1234.06 GPRESSAVG: 2374700 624.33 39.9672 -75.1966 52.0091 621.559 65.5619 -74.0032 88.1437 -1227.83 ENERGY: 2374700 6409.1823 12269.5494 5025.3024 249.8155 -113517.2206 1086.3523 0.7323 0.0000 35382.3290 -53093.9574 309.9980 -88476.2864 -52910.2690 309.9603 -12427.8166 -91.8153 456370.8363 5.8928 6.0193 SMD 2374800 -18.3605 -5.67829 -18.7646 0 -0 137.079 PRESSURE: 2374800 -11994.3 159.706 -144.025 159.706 -11740 537.198 -131.479 547.588 -13271.6 GPRESSURE: 2374800 781.998 -23.618 29.6308 -2.12109 622.569 306.325 -115.637 362.283 -905.624 PRESSAVG: 2374800 403.055 -6.77992 -90.4866 -6.77992 618.796 -34.6788 -88.0902 -22.143 -981.164 GPRESSAVG: 2374800 405.481 -7.9538 -78.9043 3.78015 616.181 -34.6709 -81.6 -22.683 -988.072 ENERGY: 2374800 6433.9875 12250.8611 5069.0972 256.9255 -113434.3815 1195.0253 1.3051 0.0000 35190.6672 -53036.5126 308.3187 -88227.1798 -52852.4979 309.4300 -12335.2850 166.3143 454791.5675 13.5626 11.1967 SMD 2374900 -18.1734 -5.3475 -18.6505 0 -0 97.108 PRESSURE: 2374900 -12524.6 336.937 -0.0395747 336.937 -11473.6 134.494 8.6235 151.856 -14017.6 GPRESSURE: 2374900 -231.563 -39.662 82.323 123.026 328.196 34.7842 -181.393 244.911 -1691.08 PRESSAVG: 2374900 554.97 47.0788 36.2066 47.0788 699.533 107.297 45.7194 123.365 -1126.29 GPRESSAVG: 2374900 555.836 51.2709 31.1469 35.1052 704.405 110.029 45.9048 123.866 -1135.28 ENERGY: 2374900 6426.4981 12255.5190 5081.9967 243.7970 -113413.5701 1048.4094 2.0427 0.0000 35216.5846 -53138.7225 308.5458 -88355.3071 -52962.1754 309.4839 -12671.9351 -531.4835 455793.9444 42.7383 41.6526 SMD 2375000 -17.7445 -4.86005 -17.9969 0 0 -130.297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2375000 -11486.5 195.139 -124.848 195.139 -11016.3 17.151 -123.481 32.5749 -13804.9 GPRESSURE: 2375000 809.832 203.362 -60.9141 140.469 1019.46 -187.429 22.4458 -103.067 -1242.93 PRESSAVG: 2375000 569.401 -78.5249 -83.671 -78.5249 719.357 -9.20778 -82.8432 9.64543 -1283.35 GPRESSAVG: 2375000 556.792 -76.9741 -81.8768 -89.3213 730.497 -14.9678 -81.9928 5.75295 -1275.61 TIMING: 2375000 CPU: 25593.8, 0.0229651/step Wall: 25593.8, 0.0229651/step, 31.1559 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2375000 6384.8633 12290.2138 5088.9424 261.2078 -113614.6134 1260.7734 1.7396 0.0000 35201.8982 -53124.9749 308.4171 -88326.8731 -52937.8441 308.8244 -12102.5737 195.4551 455898.6522 1.8033 3.8931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2375000 WRITING COORDINATES TO DCD FILE AT STEP 2375000 WRITING COORDINATES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART VELOCITIES SMD 2375100 -18.0191 -5.35965 -18.287 0 0 -29.8644 PRESSURE: 2375100 -12187.9 138.14 -117.611 138.14 -11594.9 -22.8538 -109.796 -5.71641 -13190.6 GPRESSURE: 2375100 378.624 48.9643 -142.987 123.261 483.83 -94.6367 -145.184 -204.088 -1069.3 PRESSAVG: 2375100 551.038 -39.0805 -36.4152 -39.0805 772.834 115.438 -24.3705 124.76 -1298.8 GPRESSAVG: 2375100 556.891 -41.781 -31.7578 -30.987 763.679 120.917 -21.7497 119.457 -1297.94 ENERGY: 2375100 6439.2804 12256.6158 5074.7478 258.2435 -113301.2258 1099.8657 1.7328 0.0000 35095.2115 -53075.5284 307.4824 -88170.7399 -52892.0818 308.8375 -12324.4549 -68.9483 455894.0161 8.3567 7.5419 SMD 2375200 -17.8918 -5.50438 -18.7198 0 -0 120.124 PRESSURE: 2375200 -11830.9 87.0637 -328.21 87.0637 -11288.9 94.5695 -326.115 122.104 -12954.5 GPRESSURE: 2375200 542.247 -50.725 -183.513 37.2341 512.131 -2.71084 -288.581 -167.418 -1107.79 PRESSAVG: 2375200 418.881 -57.9885 -112.999 -57.9885 607.415 25.6423 -106.619 45.2673 -1138.32 GPRESSAVG: 2375200 422.032 -52.7874 -118.27 -55.9845 604.525 21.8403 -121.801 55.1688 -1137.96 ENERGY: 2375200 6319.5885 12188.2460 5058.8712 253.4537 -113420.8126 1272.0516 3.0725 0.0000 35205.2557 -53120.2735 308.4466 -88325.5291 -52927.0299 308.9436 -12024.7858 -17.8053 456711.5281 -37.3420 -37.1356 LDB: ============= START OF LOAD BALANCING ============== 25606.1 LDB: ============== END OF LOAD BALANCING =============== 25606.1 SMD 2375300 -17.7633 -5.64868 -19.0067 0 -0 219.45 PRESSURE: 2375300 -12230.7 -77.0377 30.8963 -77.0377 -11236 61.1017 31.1423 86.7979 -12786.1 GPRESSURE: 2375300 201.51 14.1459 7.1862 -49.3538 683.33 -119.778 126.657 -281.981 -852.828 PRESSAVG: 2375300 472.269 -58.5775 -89.3354 -58.5775 681.656 9.78693 -89.4973 37.834 -1089.24 GPRESSAVG: 2375300 464.339 -76.004 -83.9633 -59.171 686.454 4.81712 -79.9545 45.3767 -1082.94 ENERGY: 2375300 6448.7336 12274.1350 5014.6450 241.6696 -113419.6728 1270.8690 3.0216 0.0000 35097.5445 -53069.0545 307.5029 -88166.5990 -52882.2181 309.2077 -12084.2518 10.6704 456769.6146 21.5619 22.6176 LDB: ============= START OF LOAD BALANCING ============== 25608.4 LDB: TIME 25608.4 LOAD: AVG 1.51276 MAX 1.53208 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2297 LDB: TIME 25608.4 LOAD: AVG 1.51276 MAX 1.53208 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2297 LDB: ============== END OF LOAD BALANCING =============== 25608.4 SMD 2375400 -17.8699 -5.66636 -18.4652 0 -0 30.9748 PRESSURE: 2375400 -11667.7 -59.6297 -165.182 -59.6297 -11507 86.5582 -166.567 108.358 -12688.9 GPRESSURE: 2375400 734.502 2.98337 -143.042 -27.1874 557.158 -80.6189 -135.726 -170.643 -746.565 PRESSAVG: 2375400 509.624 -47.4427 -43.8717 -47.4427 471.792 -4.14813 -45.0455 20.8987 -1039.69 GPRESSAVG: 2375400 523.025 -41.3592 -42.2445 -52.7068 468.942 -2.79574 -41.7735 9.84293 -1042.11 ENERGY: 2375400 6397.2663 12295.7335 5042.4894 244.0076 -113423.8411 1230.2276 2.1100 0.0000 35173.1509 -53038.8559 308.1653 -88212.0068 -52858.7722 308.6912 -11954.5388 181.6984 456228.4321 -19.4250 -16.7143 SMD 2375500 -17.8166 -5.21336 -17.8519 0 0 -182.42 PRESSURE: 2375500 -11717.8 11.8393 -447.135 11.8393 -11105.1 163.173 -446.944 174.33 -13331.9 GPRESSURE: 2375500 548.021 106.415 -239.922 183.457 852.505 48.5182 -196.489 -144.22 -1153.75 PRESSAVG: 2375500 497.917 -93.4723 -36.1114 -93.4723 562.232 66.1986 -35.2736 82.0372 -1116.31 GPRESSAVG: 2375500 492.456 -87.0502 -39.6882 -84.9163 564.241 75.8147 -47.2349 79.5729 -1122.59 ENERGY: 2375500 6353.7729 12157.9536 5050.6106 265.7918 -113575.9744 1452.3026 1.8428 0.0000 35220.9614 -53072.7388 308.5842 -88293.7001 -52886.7898 309.3908 -12051.6192 82.2573 456034.9708 -18.7199 -21.9636 SMD 2375600 -17.6112 -4.95185 -18.1618 0 0 -75.1104 PRESSURE: 2375600 -12196 122.338 -517.405 122.338 -11265 267.766 -509.568 282.646 -13552.7 GPRESSURE: 2375600 306.145 165.139 -236.097 65.0108 744.075 -7.65994 -359.066 -93.1351 -1406.34 PRESSAVG: 2375600 503.924 -37.453 -115.689 -37.453 616.624 72.3412 -108.244 85.3713 -1121.06 GPRESSAVG: 2375600 496.745 -44.3932 -112.337 -33.4191 613.243 69.8266 -98.8366 74.1259 -1114.68 ENERGY: 2375600 6334.2288 12259.0410 4980.0796 254.0056 -113464.2712 1419.7634 2.6366 0.0000 35139.5926 -53074.9235 307.8713 -88214.5162 -52883.0055 308.4198 -12337.8887 -118.7061 456217.8050 -0.1717 -1.5623 SMD 2375700 -17.7029 -4.78945 -18.6503 0 -0 94.2501 PRESSURE: 2375700 -12032.4 440.531 -315.391 440.531 -11522 -115.956 -309.127 -97.8865 -13224.7 GPRESSURE: 2375700 350.318 26.4868 -306.632 144.176 483.349 -106.216 -200.103 -180.078 -1317.96 PRESSAVG: 2375700 546.322 -10.2767 -28.2983 -10.2767 596.183 -21.1444 -17.5987 -7.15703 -1101.44 GPRESSAVG: 2375700 547.566 -11.1675 -24.9037 -19.2131 596.818 -26.4273 -24.5471 12.3845 -1102.2 ENERGY: 2375700 6462.6570 12318.3198 5053.5724 250.4383 -113462.6796 1269.8969 2.3672 0.0000 35087.1604 -53018.2677 307.4119 -88105.4280 -52837.1385 309.4038 -12259.7111 -161.4307 456117.3899 13.6889 14.0600 SMD 2375800 -17.7216 -5.25814 -18.4995 0 -0 41.5049 PRESSURE: 2375800 -11211.3 83.4324 -479.972 83.4324 -11168.8 21.481 -470.072 34.6443 -12504.8 GPRESSURE: 2375800 1026.35 -133.852 -432.304 -110.641 1071.64 35.2068 -212.566 31.8093 -579.739 PRESSAVG: 2375800 651.677 74.8363 -54.8477 74.8363 519.512 24.46 -50.0949 36.9518 -1183.14 GPRESSAVG: 2375800 644.5 60.5507 -54.5087 78.3363 522.471 28.6604 -49.0087 34.6324 -1180.98 ENERGY: 2375800 6274.9407 12146.7460 5019.6112 235.3085 -113494.3736 1459.1147 2.1645 0.0000 35368.4257 -52988.0622 309.8761 -88356.4878 -52796.6168 309.4277 -11628.3001 506.0830 455710.6795 -3.9820 -4.6693 SMD 2375900 -17.5038 -5.5695 -18.5049 0 -0 43.0279 PRESSURE: 2375900 -11496.9 20.7461 -407.763 20.7461 -11377.4 -211.333 -398.94 -196.054 -13378.5 GPRESSURE: 2375900 789.04 -33.5095 -360.923 212.212 681.168 -175.759 -415.944 -381.783 -1325.68 PRESSAVG: 2375900 638.167 4.3102 -88.0741 4.3102 570.532 13.7208 -78.6347 25.9685 -1213.71 GPRESSAVG: 2375900 648.677 24.4439 -93.8594 3.3441 569.199 11.2473 -74.4175 19.6183 -1221.64 ENERGY: 2375900 6346.2677 12289.5063 4998.9765 237.2805 -113487.7566 1304.9270 2.4451 0.0000 35331.5275 -52976.8260 309.5529 -88308.3534 -52784.5599 308.7758 -12084.2882 48.1763 455537.7397 -1.6693 -1.2561 SMD 2376000 -17.2673 -5.43946 -18.6154 0 -0 81.0777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2376000 -11770.7 15.4139 55.0955 15.4139 -11125.2 -158.437 65.8394 -143.922 -13114 GPRESSURE: 2376000 362.831 11.9929 -144.434 -103.429 522.225 -107.137 57.3487 -168.478 -1334.47 PRESSAVG: 2376000 611.151 -57.4908 -33.6058 -57.4908 689.932 -55.0928 -23.9515 -36.2472 -1207.58 GPRESSAVG: 2376000 611.185 -57.4343 -21.3867 -53.5916 696.594 -57.3541 -23.5187 -23.192 -1203.15 TIMING: 2376000 CPU: 25616.8, 0.0229627/step Wall: 25616.8, 0.0229627/step, 31.1464 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2376000 6434.2035 12253.2018 5045.0433 251.2799 -113288.2412 1195.8468 1.5228 0.0000 35169.6378 -52937.5053 308.1345 -88107.1432 -52751.8974 309.2482 -12003.2745 -149.8050 455902.6882 31.1670 34.8767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2376000 WRITING COORDINATES TO DCD FILE AT STEP 2376000 WRITING COORDINATES TO RESTART FILE AT STEP 2376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2376000 FINISHED WRITING RESTART VELOCITIES SMD 2376100 -17.1959 -6.08007 -18.5323 0 -0 51.856 PRESSURE: 2376100 -11887.1 -199.719 100.686 -199.719 -11361 296.68 108.857 311.415 -13102.9 GPRESSURE: 2376100 680.343 -213.548 -24.1994 -164.28 667.448 -63.3895 -43.634 92.7814 -1157.45 PRESSAVG: 2376100 559.488 -32.8628 -64.9412 -32.8628 635.708 -9.01118 -57.3532 6.35319 -1272.94 GPRESSAVG: 2376100 557.944 -33.6827 -71.5852 -38.3512 640.505 2.80258 -57.6717 -6.23367 -1269.75 ENERGY: 2376100 6395.1835 12297.5067 5048.8694 247.2864 -113688.0826 1457.9554 1.0496 0.0000 35336.6404 -52903.5914 309.5977 -88240.2317 -52716.0057 309.5919 -12117.0101 63.4454 455360.0820 -25.9165 -23.7664 SMD 2376200 -17.4157 -6.19553 -18.1108 0 0 -94.9157 PRESSURE: 2376200 -12025.5 -174.718 191.831 -174.718 -11883.3 63.3484 198.583 69.3239 -13385.8 GPRESSURE: 2376200 427.436 -4.98596 219.791 -32.0912 495.979 -126.571 36.7806 -141.093 -1288.05 PRESSAVG: 2376200 524.797 -42.4674 36.3329 -42.4674 709.665 -13.1245 42.1863 -5.69128 -1251.43 GPRESSAVG: 2376200 529.377 -37.1209 25.989 -45.0607 704.687 -25.6908 50.1013 4.44099 -1251.37 ENERGY: 2376200 6404.6343 12246.7163 5075.4345 242.4609 -113274.2923 1214.5527 0.7083 0.0000 35176.4899 -52913.2955 308.1945 -88089.7854 -52723.4193 309.8731 -12431.5072 -121.5461 456425.9192 -5.6553 -5.7693 SMD 2376300 -17.1167 -6.16196 -17.921 0 0 -161.179 PRESSURE: 2376300 -11562.7 523.028 20.4375 523.028 -11693.1 261.337 28.4395 268.896 -13544.8 GPRESSURE: 2376300 1074.1 169.193 148.065 380.442 518.964 175.444 -48.1225 -105.996 -1316.02 PRESSAVG: 2376300 626.877 -40.1046 -7.37437 -40.1046 679.85 -53.7316 0.277219 -47.0039 -1238.33 GPRESSAVG: 2376300 624.323 -48.1842 0.662687 -36.5557 671.955 -52.2828 -17.1074 -56.2881 -1236.52 ENERGY: 2376300 6288.7156 12249.5822 5100.4198 233.4393 -113393.2342 1294.3550 1.0614 0.0000 35301.1695 -52924.4915 309.2869 -88225.6610 -52733.7483 309.5311 -12266.8649 92.3463 455827.7323 22.7990 19.9197 SMD 2376400 -17.3416 -6.13253 -17.7606 0 0 -217.264 PRESSURE: 2376400 -11814.1 421.972 -128.449 421.972 -11623.5 98.3675 -123.499 115.827 -13338.1 GPRESSURE: 2376400 488.192 191.938 21.0532 164.856 665.516 194.742 -40.3279 184.34 -1041.09 PRESSAVG: 2376400 666.146 -0.874338 4.90047 -0.874338 547.211 -59.5766 12.1379 -45.6613 -1231.48 GPRESSAVG: 2376400 661.142 -2.66353 1.02674 -0.707183 548.98 -53.6745 21.8044 -44.477 -1227.58 ENERGY: 2376400 6419.1730 12257.5349 4997.3016 235.7383 -113199.0838 1050.5712 1.6145 0.0000 35382.1709 -52854.9794 309.9966 -88237.1503 -52668.3335 308.9894 -12258.5576 37.5393 456127.2921 -6.0421 -5.8184 SMD 2376500 -17.1854 -6.10521 -18.0315 0 0 -123.51 PRESSURE: 2376500 -11926.8 143.574 176.188 143.574 -12196.2 117.553 181.524 137.252 -13308.7 GPRESSURE: 2376500 437.997 106.445 80.1516 147.074 290.666 75.5911 211.984 289.159 -1199.41 PRESSAVG: 2376500 692.243 -21.1246 66.3761 -21.1246 590.115 -118.677 73.4659 -99.399 -1174.16 GPRESSAVG: 2376500 689.99 -12.2459 68.1877 -13.8086 597.232 -119.44 68.6473 -91.4001 -1177.17 ENERGY: 2376500 6491.8217 12240.2199 5041.7452 219.1347 -113672.4916 1346.8873 2.0255 0.0000 35451.4852 -52879.1723 310.6039 -88330.6574 -52692.2566 309.7583 -12477.2377 -156.9166 455424.3554 36.0645 36.6852 SMD 2376600 -16.8627 -5.90318 -18.2522 0 0 -47.1863 PRESSURE: 2376600 -11172 54.2319 14.2602 54.2319 -11157.6 -294.694 13.9928 -274.863 -13106.7 GPRESSURE: 2376600 1074.52 -1.02305 52.7639 -45.4658 527.965 -256.2 252.763 -336.106 -871.459 PRESSAVG: 2376600 700.941 12.6084 98.4893 12.6084 514.935 -88.0422 101.139 -67.9527 -1152.19 GPRESSAVG: 2376600 702.214 10.1239 96.3223 6.95017 504.306 -84.9902 106.706 -77.7656 -1159.25 ENERGY: 2376600 6300.9491 12349.0675 4991.4914 238.4121 -113560.7294 1516.1726 2.6152 0.0000 35229.5976 -52932.4240 308.6598 -88162.0216 -52750.4536 310.0484 -11812.0755 243.6764 455667.5918 21.2300 15.7565 SMD 2376700 -16.9435 -6.56773 -18.2689 0 0 -41.7177 PRESSURE: 2376700 -11644.1 -283.585 122.175 -283.585 -11499.9 -239.008 128.68 -226.923 -13148.5 GPRESSURE: 2376700 585.036 78.615 121.789 -19.3389 702.65 -181.868 251.029 -217.443 -1047.22 PRESSAVG: 2376700 666.101 2.31559 66.1173 2.31559 544.392 -161.056 70.431 -147.161 -1211.73 GPRESSAVG: 2376700 669.346 -8.66115 68.2535 16.0906 543.414 -159.561 64.0389 -146.537 -1208.78 ENERGY: 2376700 6417.3106 12206.0438 4971.7177 253.3051 -113462.0712 1327.0032 2.0710 0.0000 35365.6392 -52918.9805 309.8517 -88284.6197 -52734.6970 309.4742 -12097.4819 80.1539 456294.9163 -0.4120 1.3271 SMD 2376800 -16.8117 -6.48485 -18.2668 0 0 -42.7969 PRESSURE: 2376800 -11228.6 -34.7037 -205.375 -34.7037 -11218.6 -218.609 -203.284 -206.482 -12727.1 GPRESSURE: 2376800 882.626 7.96846 7.37648 -56.1233 964.233 -252.26 -30.5049 -96.2398 -548.689 PRESSAVG: 2376800 660.04 8.18475 -125.365 8.18475 586.856 -96.1303 -121.286 -80.8375 -1322.91 GPRESSAVG: 2376800 663.439 13.9042 -126.984 0.143711 595.278 -100.05 -103.349 -75.6821 -1326.07 ENERGY: 2376800 6340.2817 12268.2305 4969.3975 262.3863 -113399.8181 1223.6774 2.3175 0.0000 35444.6153 -52888.9120 310.5437 -88333.5272 -52702.1137 310.3936 -11724.7735 432.7236 455005.0666 -25.3368 -22.4524 SMD 2376900 -16.7264 -6.27368 -18.3409 0 0 -17.4151 PRESSURE: 2376900 -11814.5 40.9206 -193.671 40.9206 -11299.6 -117.85 -193.955 -111.634 -13097.8 GPRESSURE: 2376900 443.677 14.9885 -250.499 127.459 508.306 -339.105 -65.7797 -105.37 -1125.07 PRESSAVG: 2376900 717.048 -37.7636 -19.365 -37.7636 615.114 -109.803 -18.0369 -97.2113 -1297.85 GPRESSAVG: 2376900 722.146 -23.2122 -18.0696 -54.7774 608.842 -115.728 -32.5036 -88.5187 -1301.11 ENERGY: 2376900 6369.3782 12199.1166 5015.7220 247.8779 -113030.5508 1026.4574 2.5104 0.0000 35362.3685 -52807.1198 309.8231 -88169.4883 -52613.1992 309.4904 -12070.6203 -57.6960 454833.5277 11.4371 9.9598 SMD 2377000 -16.7913 -6.3155 -17.8456 0 0 -189.817 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2377000 -11841.6 -273.22 -242.328 -273.22 -11921.7 35.2349 -242.419 30.1395 -13713.4 GPRESSURE: 2377000 399.164 -73.8635 -63.9624 -404.097 184.104 4.74322 -272.139 -172.297 -1488.74 PRESSAVG: 2377000 594.644 -29.8209 4.7072 -29.8209 572.174 47.674 5.26364 47.8521 -1265.36 GPRESSAVG: 2377000 587.898 -42.4864 5.87889 -24.0129 578.769 57.9127 3.33765 35.9863 -1262.06 TIMING: 2377000 CPU: 25639.7, 0.0229485/step Wall: 25639.7, 0.0229485/step, 31.1208 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2377000 6383.4890 12280.0927 5051.0811 243.0956 -113324.2793 1076.6410 3.5243 0.0000 35446.2851 -52840.0705 310.5583 -88286.3556 -52650.6266 309.5251 -12492.2413 -301.8228 454978.8073 -32.8472 -31.7973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2377000 WRITING COORDINATES TO DCD FILE AT STEP 2377000 WRITING COORDINATES TO RESTART FILE AT STEP 2377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2377000 FINISHED WRITING RESTART VELOCITIES SMD 2377100 -17.0139 -6.26575 -17.9871 0 0 -141.015 PRESSURE: 2377100 -11931.9 -307.566 -499.84 -307.566 -11344.6 -456.288 -491.625 -457.893 -13841.1 GPRESSURE: 2377100 390.37 -296.248 -317.03 -378.914 752.5 -282.428 -233.565 -249.889 -1635.49 PRESSAVG: 2377100 643.173 -84.3238 -137.859 -84.3238 653.444 -82.9561 -132.007 -90.6631 -1234.61 GPRESSAVG: 2377100 642.999 -72.6968 -134.705 -94.7363 650.973 -87.0974 -125.685 -76.2894 -1238.98 ENERGY: 2377100 6372.5329 12366.7960 5045.7764 237.3667 -113097.2534 911.8314 4.9142 0.0000 35409.9006 -52748.1352 310.2395 -88158.0358 -52564.7600 310.1208 -12372.5217 -164.2052 453814.6464 20.6674 18.3322 SMD 2377200 -16.6832 -6.20601 -18.2206 0 0 -60.2476 PRESSURE: 2377200 -11249.1 208.405 37.7494 208.405 -11433.8 -310.444 46.3706 -301.783 -13329.6 GPRESSURE: 2377200 744.413 44.5965 267.379 66.5345 736.455 -142.805 -45.575 68.5643 -1165.08 PRESSAVG: 2377200 618.534 -30.244 -167.647 -30.244 643.712 -99.2814 -160.093 -92.9514 -1303.36 GPRESSAVG: 2377200 621.88 -47.5586 -177.514 -15.4041 644.537 -100.957 -167.266 -100.647 -1302.98 ENERGY: 2377200 6403.2007 12386.8416 5071.3577 266.6120 -113110.1534 939.6656 3.0375 0.0000 35335.1571 -52704.2814 309.5847 -88039.4385 -52526.7948 310.0818 -12004.1771 105.2633 453512.1112 -13.7053 -12.1877 SMD 2377300 -16.3954 -6.16356 -18.1659 0 0 -79.5925 PRESSURE: 2377300 -11440.8 -202.033 -383.15 -202.033 -11592.9 -478.505 -365.91 -477.52 -13355.8 GPRESSURE: 2377300 602.94 -75.2993 -221.675 -115.449 930.25 -249.499 -57.3037 -247.441 -1035.21 PRESSAVG: 2377300 700.862 -149.555 -60.9714 -149.555 669.494 -114.302 -48.9365 -106.384 -1347.56 GPRESSAVG: 2377300 693.155 -143.294 -47.1398 -141.881 669.233 -123.031 -55.2125 -105.341 -1343.02 ENERGY: 2377300 6500.9648 12238.6653 5047.5390 242.2124 -113157.9795 1048.2448 3.4591 0.0000 35310.7574 -52766.1366 309.3709 -88076.8940 -52586.8372 309.9623 -12129.8459 165.9920 455326.2181 7.5979 6.4555 SMD 2377400 -16.4674 -6.42559 -18.2393 0 0 -54.4493 PRESSURE: 2377400 -12158.4 -283.923 -262.812 -283.923 -11772.5 -298.522 -245.224 -296.572 -13360.1 GPRESSURE: 2377400 291.879 -31.6949 -110.965 -63.5253 569.387 -164.924 -61.398 -290.725 -1388.9 PRESSAVG: 2377400 602.941 -45.4697 -91.1187 -45.4697 713.583 -153.572 -74.0067 -151.661 -1293.99 GPRESSAVG: 2377400 609.049 -35.7221 -97.3543 -58.6892 714.862 -144.866 -69.034 -158.457 -1297.36 ENERGY: 2377400 6443.3861 12342.0675 5022.3090 236.9830 -113139.3746 1105.6898 3.8435 0.0000 35259.8052 -52725.2905 308.9245 -87985.0957 -52535.2678 310.1025 -12430.3415 -175.8768 455850.5003 7.5117 8.8513 SMD 2377500 -16.1989 -6.16931 -18.3376 0 0 -20.6246 PRESSURE: 2377500 -12004.3 -13.1672 -140.426 -13.1672 -12079.9 -131.616 -124.539 -120.293 -13331.2 GPRESSURE: 2377500 482.144 -132.805 -120.466 -54.8176 306.081 -175.086 -62.3075 -145.874 -1246.79 PRESSAVG: 2377500 563.183 -20.9103 -117.027 -20.9103 736.179 -182.568 -100.016 -178.088 -1264.25 GPRESSAVG: 2377500 565.587 -18.6419 -122.071 -23.6621 723.303 -188.852 -98.2115 -171.602 -1263.69 ENERGY: 2377500 6422.5439 12293.3773 5020.9258 245.5717 -113177.2964 1130.0025 4.8864 0.0000 35321.4211 -52738.5677 309.4643 -88059.9887 -52550.3000 310.1919 -12471.8000 -152.8554 455524.2003 11.7049 8.4001 SMD 2377600 -15.8859 -5.89921 -18.4354 0 -0 12.9986 PRESSURE: 2377600 -11338.9 235.638 58.7675 235.638 -11920.2 -6.82596 70.6497 0.876763 -13252.2 GPRESSURE: 2377600 816.056 199.176 -15.4056 23.4016 447.8 -68.0403 -19.4126 -112.939 -1276.67 PRESSAVG: 2377600 709.624 -78.2262 -51.929 -78.2262 523.131 -111.733 -39.0659 -101.234 -1244.14 GPRESSAVG: 2377600 705.04 -91.2318 -45.0721 -66.3207 524.018 -104.957 -29.1568 -106.52 -1237.3 ENERGY: 2377600 6450.8574 12205.8517 5063.9784 247.0100 -113176.5470 1139.8384 3.6865 0.0000 35302.8245 -52762.5000 309.3014 -88065.3246 -52574.5364 309.8863 -12170.4300 -4.2705 455243.2009 -3.7961 -2.7474 SMD 2377700 -15.8476 -5.97458 -18.6884 0 -0 100.55 PRESSURE: 2377700 -11548.1 67.2139 6.91521 67.2139 -11853.8 -95.699 19.2907 -84.7614 -13137.2 GPRESSURE: 2377700 504.621 -160.119 -118.322 -117.567 133.986 -244.27 -126.858 -226.158 -1314.06 PRESSAVG: 2377700 573.11 -46.336 25.6446 -46.336 456.87 -95.6825 36.9493 -84.5258 -1118.26 GPRESSAVG: 2377700 564.793 -47.4417 17.9408 -48.6701 470.073 -96.1251 38.8415 -81.4852 -1123.41 ENERGY: 2377700 6412.8581 12208.4875 5053.1104 252.7843 -113132.0242 983.0527 3.1729 0.0000 35508.1295 -52710.4289 311.1001 -88218.5584 -52520.4055 310.8841 -12179.7138 -225.1524 455390.9596 -29.4257 -29.5133 SMD 2377800 -16.0502 -5.85936 -18.8168 0 -0 144.803 PRESSURE: 2377800 -11487 126.24 50.6117 126.24 -10907.5 25.6674 62.8917 31.3689 -12958.7 GPRESSURE: 2377800 778.614 102.791 -32.0896 197.864 1080.78 -179.428 32.6945 -128.628 -795.936 PRESSAVG: 2377800 542.561 5.66401 23.4446 5.66401 511.21 -69.9633 35.9764 -63.123 -1018.43 GPRESSAVG: 2377800 552.245 9.05008 30.2133 10.2477 511.724 -76.7789 35.278 -63.824 -1018.54 ENERGY: 2377800 6375.9904 12211.1358 5069.6257 231.6020 -113284.2927 1215.3811 3.3226 0.0000 35406.0198 -52771.2153 310.2055 -88177.2351 -52588.7830 309.8273 -11784.3901 354.4871 454432.1900 11.7812 15.1428 SMD 2377900 -15.9408 -6.20797 -18.7885 0 -0 134.631 PRESSURE: 2377900 -11290.5 -225.182 307.635 -225.182 -11760.2 -267.691 330.816 -270.769 -12943.8 GPRESSURE: 2377900 792.551 -160.675 91.6618 -78.7377 529.597 -394.389 220.587 -472.861 -1027.56 PRESSAVG: 2377900 503.58 -108.232 -48.0467 -108.232 553.049 -149.57 -30.3652 -145.732 -1089.86 GPRESSAVG: 2377900 503.235 -104.3 -49.9478 -110.718 555.605 -146.248 -44.0129 -145.432 -1087.14 ENERGY: 2377900 6367.5478 12336.1085 5113.4758 257.4730 -113133.1099 1093.4538 6.1557 0.0000 35196.5917 -52762.3036 308.3706 -87958.8953 -52581.5308 309.6636 -11998.1498 98.1969 454334.0382 -11.0766 -9.4332 SMD 2378000 -15.7294 -6.55143 -18.7816 0 -0 131.882 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2378000 -11139 -49.4957 -179.947 -49.4957 -11921.5 -101.432 -154.126 -96.0408 -13900.4 GPRESSURE: 2378000 787.158 -35.3683 -62.8759 -54.8195 524.58 -149.791 -0.336276 -134.466 -1398.42 PRESSAVG: 2378000 657.718 -64.1194 -18.7114 -64.1194 686.113 -185.326 6.59526 -187.586 -1307.6 GPRESSAVG: 2378000 654.664 -66.7793 -16.7306 -64.8986 685.366 -179.166 16.4416 -200.874 -1299.55 TIMING: 2378000 CPU: 25662.7, 0.022907/step Wall: 25662.7, 0.022907/step, 31.0581 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2378000 6382.7827 12254.4878 5107.9927 257.8246 -113492.3194 1218.5347 6.1814 0.0000 35517.5513 -52746.9643 311.1827 -88264.5156 -52557.2939 310.2372 -12320.3027 -28.8952 454301.8797 12.0770 13.4949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2378000 WRITING COORDINATES TO DCD FILE AT STEP 2378000 WRITING COORDINATES TO RESTART FILE AT STEP 2378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2378000 FINISHED WRITING RESTART VELOCITIES SMD 2378100 -16.0977 -6.02058 -18.4326 0 -0 10.2973 PRESSURE: 2378100 -12188.2 404.163 -113.529 404.163 -11592.9 -70.8879 -89.8465 -61.1023 -13473.5 GPRESSURE: 2378100 130.808 363.447 -207.988 478.111 744.396 -61.1383 36.5848 12.9438 -1143.63 PRESSAVG: 2378100 582.796 39.6798 9.42027 39.6798 549.302 -89.3666 33.9312 -84.4049 -1122.25 GPRESSAVG: 2378100 595.44 36.5592 8.73213 35.6418 544.768 -91.9717 44.1757 -76.3652 -1136.06 ENERGY: 2378100 6499.3279 12273.7053 5063.2339 241.2891 -113306.0343 1138.0106 6.8925 0.0000 35383.4562 -52700.1187 310.0078 -88083.5749 -52517.6823 310.6322 -12418.2169 -89.4747 454824.0274 3.2816 1.3823 SMD 2378200 -16.0038 -5.89951 -18.5469 0 -0 49.6371 PRESSURE: 2378200 -12269.1 -113.523 -153.656 -113.523 -11651.4 -44.938 -132.631 -37.9768 -13969.8 GPRESSURE: 2378200 197.726 -45.8463 -149.992 54.2321 222.459 75.0268 -3.57196 -124.274 -1700.03 PRESSAVG: 2378200 511.93 -24.206 3.4359 -24.206 628.083 -174.671 25.9929 -165.277 -1196.8 GPRESSAVG: 2378200 511.415 -30.4138 2.09514 -18.3215 618.545 -172.17 14.8628 -159.598 -1195.18 ENERGY: 2378200 6497.0703 12466.8748 5042.8953 232.9534 -113195.9518 1024.5316 4.5021 0.0000 35120.9044 -52806.2200 307.7075 -87927.1243 -52619.2238 310.1450 -12630.0998 -426.6147 456084.6960 -18.9277 -21.7412 SMD 2378300 -16.1286 -6.13477 -18.4612 0 -0 19.5186 PRESSURE: 2378300 -11939.7 -347.491 120.18 -347.491 -11119.8 -27.7049 133.704 -25.5547 -12895.3 GPRESSURE: 2378300 512.962 -271.949 26.4533 -350.901 801.345 -31.8317 70.1946 58.7869 -1065.11 PRESSAVG: 2378300 621.154 33.468 -33.3026 33.468 610.136 -164.798 -16.9214 -160.121 -1157.42 GPRESSAVG: 2378300 614.382 33.128 -33.0028 35.9775 610.054 -166.988 -19.8836 -162.545 -1158.24 ENERGY: 2378300 6386.6659 12309.0656 5031.5933 229.7390 -113339.8666 1247.8573 3.0882 0.0000 35326.0392 -52805.8182 309.5048 -88131.8573 -52615.4584 309.5594 -11984.9333 83.0657 455235.3668 24.6247 22.0658 SMD 2378400 -16.0018 -6.16468 -18.3419 0 0 -22.2639 PRESSURE: 2378400 -11375.5 7.78391 -290.516 7.78391 -11687.2 -210.271 -276.288 -207.097 -13824.9 GPRESSURE: 2378400 696.004 -86.1036 -207.873 -53.5792 164.671 -234.957 -266.026 -12.2325 -1922.27 PRESSAVG: 2378400 524.678 -62.149 38.1924 -62.149 513.486 -203.166 52.8992 -202.808 -1045.53 GPRESSAVG: 2378400 516.646 -62.4689 43.9595 -63.1691 519.038 -195.076 50.1747 -207.244 -1044.64 ENERGY: 2378400 6366.1506 12227.6234 5033.6436 261.5661 -113106.6205 1025.2321 3.9435 0.0000 35377.7003 -52810.7609 309.9574 -88188.4612 -52627.1293 310.1677 -12295.8523 -353.8667 455914.6618 -2.4547 -2.9841 SMD 2378500 -16.0526 -5.94211 -18.4394 0 -0 11.2684 PRESSURE: 2378500 -11329.6 107.731 -133.684 107.731 -10508 136.219 -122.102 143.844 -12858.3 GPRESSURE: 2378500 922.177 135.775 -93.1352 44.052 1092.48 30.9448 -35.1808 140.625 -945.758 PRESSAVG: 2378500 558.501 52.3693 -88.4508 52.3693 564.43 -113.464 -74.9766 -108.845 -1124.07 GPRESSAVG: 2378500 568.219 64.7669 -95.9721 42.2699 570.782 -117.774 -72.5833 -103.266 -1124.36 ENERGY: 2378500 6405.1125 12288.5184 5107.9500 249.5204 -113300.9096 1118.9252 3.6433 0.0000 35296.5237 -52830.7162 309.2462 -88127.2398 -52643.1154 310.3002 -11565.3243 356.3002 455209.3672 -0.3798 4.8788 SMD 2378600 -16.7527 -5.72052 -18.5678 0 -0 55.5139 PRESSURE: 2378600 -11851.7 13.084 -141.476 13.084 -11439.6 243.299 -129.793 257.113 -12773.1 GPRESSURE: 2378600 416.401 29.2269 -213.698 18.345 425.112 185.634 -68.7752 144.738 -1139.91 PRESSAVG: 2378600 569.677 58.8052 -37.9627 58.8052 577.832 -26.7137 -27.4935 -14.5959 -1145.52 GPRESSAVG: 2378600 569.114 40.7822 -31.9836 61.2373 575.994 -34.6814 -17.5175 -16.7974 -1142.1 ENERGY: 2378600 6382.5845 12240.8735 5047.2986 245.3964 -113545.9082 1306.0192 2.6917 0.0000 35397.1441 -52923.9002 310.1278 -88321.0443 -52728.4792 310.2594 -12021.4961 -99.4669 455554.7564 0.6645 1.0017 SMD 2378700 -16.9706 -5.52438 -18.6907 0 -0 97.86 PRESSURE: 2378700 -11754.1 80.6292 -89.7173 80.6292 -11652.4 -251.854 -81.7047 -234.199 -12912 GPRESSURE: 2378700 798.756 196.134 -201.399 7.03895 663.383 -218.703 -286.19 -77.5196 -810.547 PRESSAVG: 2378700 555.815 55.0091 33.5459 55.0091 567.516 -18.2218 42.1504 -1.55878 -1120.93 GPRESSAVG: 2378700 556.859 62.7745 27.7632 52.251 571.077 -17.1918 32.7166 -14.0983 -1120.37 ENERGY: 2378700 6462.5683 12229.2900 5070.3891 245.7188 -113570.9474 1320.0353 2.9913 0.0000 35288.9248 -52951.0298 309.1796 -88239.9546 -52764.4881 310.1652 -12106.1854 217.1974 455397.4507 0.8005 2.5218 SMD 2378800 -17.4869 -5.0829 -18.4746 0 -0 22.4352 PRESSURE: 2378800 -11739.1 160.607 113.643 160.607 -11347.2 -8.27458 113.515 3.75698 -13066.9 GPRESSURE: 2378800 877.463 90.9631 -19.7926 -26.2884 1062.01 -7.28436 58.8562 168.609 -731.517 PRESSAVG: 2378800 506.27 37.1682 53.2402 37.1682 630.256 -52.5525 57.9476 -40.2489 -1203.83 GPRESSAVG: 2378800 500.614 38.1162 56.1753 36.6947 637.969 -48.6186 58.6449 -24.5718 -1208.07 ENERGY: 2378800 6399.4139 12097.5972 5069.9680 256.7808 -113714.7077 1551.4333 1.9874 0.0000 35456.0400 -52881.4870 310.6438 -88337.5270 -52693.4053 310.3460 -12051.0714 402.6528 454746.2261 -22.4341 -23.1613 SMD 2378900 -17.9406 -5.33924 -17.9053 0 0 -175.675 PRESSURE: 2378900 -11719.3 267.651 176.748 267.651 -11283.8 -103.066 186.799 -89.2945 -13685.3 GPRESSURE: 2378900 350.614 10.5952 208.049 137.317 766.328 -145.132 225.241 -45.2883 -1502.48 PRESSAVG: 2378900 554.721 37.6781 -25.0492 37.6781 707.321 -95.2993 -21.7116 -83.8868 -1208.72 GPRESSAVG: 2378900 543.324 40.178 -26.6045 35.3229 694.818 -103.053 -15.4653 -89.0916 -1205.34 ENERGY: 2378900 6431.9760 12296.4227 5007.9198 246.8657 -113264.4670 1097.6185 1.8718 0.0000 35181.4606 -53000.3320 308.2381 -88181.7925 -52811.6475 309.7986 -12229.4757 -128.5125 456928.9029 17.7738 10.9328 SMD 2379000 -18.4049 -5.80227 -17.5276 0 0 -307.221 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2379000 -11690.3 93.6751 90.6793 93.6751 -11230.7 -45.0486 113.558 -38.6423 -13551.2 GPRESSURE: 2379000 328.422 61.1133 64.5057 102.665 641.441 -0.869145 110.294 109.159 -1426.4 PRESSAVG: 2379000 591.611 76.9707 143.813 76.9707 521.557 -84.5847 163.345 -75.6711 -1151.45 GPRESSAVG: 2379000 597.307 76.2215 137.613 79.478 522.654 -70.6847 161.988 -79.5659 -1154.18 TIMING: 2379000 CPU: 25685.6, 0.0229085/step Wall: 25685.6, 0.0229085/step, 31.0538 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2379000 6275.1671 12283.5902 5043.5148 242.8078 -113445.1849 1140.9770 1.8354 0.0000 35447.3484 -53009.9442 310.5676 -88457.2926 -52816.2751 309.9429 -12157.3920 -152.1801 455657.3760 -12.7614 -11.4048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2379000 WRITING COORDINATES TO DCD FILE AT STEP 2379000 WRITING COORDINATES TO RESTART FILE AT STEP 2379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2379000 FINISHED WRITING RESTART VELOCITIES SMD 2379100 -18.1255 -5.93238 -17.5507 0 0 -299.563 PRESSURE: 2379100 -11430.4 36.6963 89.5331 36.6963 -11852.5 -271.946 97.1732 -260.912 -13205.3 GPRESSURE: 2379100 482.155 -36.6629 -91.6167 -52.6146 352.551 -199.674 63.7118 -326.96 -1086.45 PRESSAVG: 2379100 553.589 82.8743 2.52552 82.8743 574.174 -143.821 12.9115 -135.362 -1165.12 GPRESSAVG: 2379100 562.868 77.5315 12.5354 86.1638 573.364 -147.851 11.6882 -132.227 -1166.91 ENERGY: 2379100 6399.4544 12289.6545 5096.5223 266.4348 -113476.0885 1307.8732 2.0835 0.0000 35174.7816 -52939.2843 308.1796 -88114.0659 -52753.7797 309.5572 -12162.7399 -83.9162 455639.5527 -12.4513 -10.2267 SMD 2379200 -17.6274 -5.73285 -18.4034 0 0 -3.67092 PRESSURE: 2379200 -11444.5 7.79033 341.312 7.79033 -12229.6 1.41262 340.457 13.2902 -13343.1 GPRESSURE: 2379200 680.654 84.9573 178.591 -15.0169 414.109 156.894 309.259 -101.87 -1335.09 PRESSAVG: 2379200 698.253 3.7299 41.4479 3.7299 432.793 -186.931 42.14 -175.399 -1110.06 GPRESSAVG: 2379200 698.061 6.15455 37.5118 0.595248 438.889 -196.256 44.5569 -169.558 -1109.54 ENERGY: 2379200 6481.3925 12290.3799 5089.1154 252.8272 -113174.9336 952.7663 1.3935 0.0000 35242.8314 -52864.2275 308.7758 -88107.0589 -52681.3456 309.9434 -12339.0761 -80.1099 455213.7996 6.9948 9.1373 LDB: ============= START OF LOAD BALANCING ============== 25697.8 LDB: ============== END OF LOAD BALANCING =============== 25697.8 SMD 2379300 -17.178 -5.38343 -18.7093 0 -0 102.234 PRESSURE: 2379300 -11850.2 344.536 154.991 344.536 -11890.6 -828.343 162.853 -812.142 -13400.4 GPRESSURE: 2379300 429.805 107.943 174.871 89.1783 317.911 -454.001 143.126 -407.825 -1485.05 PRESSAVG: 2379300 652.982 32.2358 -16.2586 32.2358 560.682 -200.752 -13.0571 -185.679 -1187.58 GPRESSAVG: 2379300 651.788 29.233 -20.3004 31.506 555.414 -203.371 -11.2616 -179.512 -1180.06 ENERGY: 2379300 6526.3929 12271.0859 5027.7116 250.9233 -113122.0959 887.6161 2.2419 0.0000 35320.2970 -52835.8272 309.4545 -88156.1242 -52650.2178 310.5935 -12380.3955 -245.7785 455868.1389 8.6942 9.0470 LDB: ============= START OF LOAD BALANCING ============== 25700.1 LDB: TIME 25700.1 LOAD: AVG 1.51132 MAX 1.54136 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22767 LDB: TIME 25700.1 LOAD: AVG 1.51132 MAX 1.54136 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22767 LDB: ============== END OF LOAD BALANCING =============== 25700.1 SMD 2379400 -16.4485 -5.67628 -18.5725 0 -0 54.3511 PRESSURE: 2379400 -11554.9 -333.629 338.015 -333.629 -12117.8 -418.061 348.612 -393.318 -13586.1 GPRESSURE: 2379400 589.814 -419.999 221.155 -387.373 191.71 -239.916 182.652 -48.583 -1519.18 PRESSAVG: 2379400 632.525 -58.9167 75.4386 -58.9167 531.704 -277.617 83.1082 -258.865 -1096.11 GPRESSAVG: 2379400 633.514 -56.2822 74.6069 -58.4009 535.542 -269.421 78.5424 -257.457 -1100.8 ENERGY: 2379400 6470.3188 12466.8914 5042.8822 260.8309 -113672.0717 1218.3455 4.3619 0.0000 35446.1388 -52762.3023 310.5570 -88208.4411 -52578.6719 310.5539 -12419.5739 -245.8865 455644.7908 22.7072 22.7504 SMD 2379500 -16.5455 -6.34979 -18.5204 0 -0 35.9374 PRESSURE: 2379500 -11587.1 305.456 -129.181 305.456 -11303.6 -329.608 -122.088 -309.923 -13095.2 GPRESSURE: 2379500 575.269 105.097 -276.317 25.6194 891.774 -207.295 -309.271 -127.907 -912.043 PRESSAVG: 2379500 597.609 -39.6088 68.5032 -39.6088 462.999 -225.692 78.0465 -201.892 -1040.94 GPRESSAVG: 2379500 594.486 -33.4262 68.4708 -32.1519 455.383 -222.38 76.8187 -209.598 -1042.52 ENERGY: 2379500 6447.2303 12309.5473 5021.4849 248.2064 -113602.5774 1358.0801 2.9046 0.0000 35364.8964 -52850.2274 309.8452 -88215.1238 -52665.5857 310.8310 -11995.3040 185.0002 456477.7124 6.5571 2.4502 SMD 2379600 -15.9519 -6.31456 -18.2995 0 0 -41.1526 PRESSURE: 2379600 -10961.2 117.173 201.9 117.173 -12023 144.789 204.909 157.578 -13619.8 GPRESSURE: 2379600 1077.43 -23.6194 47.7015 151.232 184.169 160.384 -29.0831 193.015 -1524.61 PRESSAVG: 2379600 583.104 -28.649 47.908 -28.649 409.723 -246.467 54.4249 -230.546 -977.423 GPRESSAVG: 2379600 588.104 -22.5759 46.6107 -40.6986 405.714 -248.863 60.7229 -229.545 -977.005 ENERGY: 2379600 6340.4537 12370.1168 5052.7382 266.9154 -113345.0210 1157.0937 1.7537 0.0000 35202.0795 -52953.8700 308.4187 -88155.9495 -52763.5398 310.2663 -12201.3368 -87.6704 456342.3280 5.1347 5.6045 SMD 2379700 -15.5109 -6.64529 -18.3646 0 0 -18.9023 PRESSURE: 2379700 -11420.1 85.2955 138.263 85.2955 -11360.8 -522.245 142.487 -515.824 -13071.1 GPRESSURE: 2379700 652.503 -78.8435 186.25 65.209 724.056 -308.541 170.708 -173.732 -1071.18 PRESSAVG: 2379700 705.944 -41.0937 -7.20295 -41.0937 447.065 -183.108 -4.02217 -172.039 -1176.46 GPRESSAVG: 2379700 706.159 -53.956 -0.187948 -29.9623 453.613 -182.22 -8.96807 -170.579 -1172.51 ENERGY: 2379700 6407.2588 12336.3413 5057.1686 263.9676 -113368.8198 1169.7707 0.8481 0.0000 35271.3946 -52862.0700 309.0260 -88133.4645 -52674.4154 309.5788 -11950.6519 101.7940 455842.0467 -7.8182 -4.2468 SMD 2379800 -15.6159 -6.92539 -18.1914 0 0 -79.4189 PRESSURE: 2379800 -11392.3 -334.033 -105.719 -334.033 -11682.8 -627.27 -98.9101 -625.728 -13137.8 GPRESSURE: 2379800 773.651 -136.262 82.3188 -57.9001 327.49 -286.797 60.6017 -267.418 -1139.74 PRESSAVG: 2379800 715.154 -107.264 -24.665 -107.264 382.693 -201.341 -19.4409 -196.541 -1231.07 GPRESSAVG: 2379800 716.473 -98.5723 -17.7713 -100.402 392.773 -204.052 -21.8543 -203.246 -1233.55 ENERGY: 2379800 6499.1351 12286.1671 5005.3364 246.8714 -113298.4893 1045.7587 0.5770 0.0000 35429.5910 -52785.0525 310.4120 -88214.6436 -52600.7329 310.3356 -12070.9643 -12.8674 456498.6396 -44.4068 -41.4357 SMD 2379900 -15.3896 -6.56022 -18.2402 0 0 -62.8194 PRESSURE: 2379900 -11992.3 -290.655 -232.563 -290.655 -11986.5 -402.831 -224.372 -400.381 -13662.7 GPRESSURE: 2379900 439.046 -200.267 26.4606 -173.424 262.03 -77.9391 -78.5595 -225.3 -1376.47 PRESSAVG: 2379900 647.24 -54.7812 -57.965 -54.7812 468.893 -287.978 -49.8021 -283.998 -1067.94 GPRESSAVG: 2379900 642.42 -62.9 -62.3727 -63.6324 456.113 -287.105 -48.8144 -280.37 -1066.06 ENERGY: 2379900 6512.9982 12173.9780 5086.8463 239.1145 -113357.1447 1079.7714 1.1333 0.0000 35429.0734 -52834.2296 310.4075 -88263.3030 -52648.2612 310.5317 -12547.1816 -225.1318 457265.9706 16.0645 10.8235 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2380000 -15.4773 -6.38557 -18.2637 0 0 -55.0079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2380000 -11937.5 -468.554 -40.1332 -468.554 -11380.3 -195.315 -30.9557 -195.837 -13384.2 GPRESSURE: 2380000 610.077 -117.825 -19.2347 -141.579 779.009 -62.5802 30.6236 -93.0998 -1418.7 PRESSAVG: 2380000 622.866 -203.16 -43.8825 -203.16 572.423 -113.763 -36.3662 -117.268 -1188.98 GPRESSAVG: 2380000 628.773 -189.151 -48.974 -204.799 576.554 -110.214 -34.8046 -122.615 -1199.26 TIMING: 2380000 CPU: 25708.6, 0.0230699/step Wall: 25708.6, 0.0230699/step, 31.2661 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380000 6436.7212 12296.6824 5011.4014 251.8153 -113494.9382 1302.8446 1.2790 0.0000 35362.6788 -52831.5154 309.8258 -88194.1942 -52642.5797 310.4217 -12233.9933 -9.8701 457030.9351 2.1018 2.0219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2380000 WRITING COORDINATES TO DCD FILE AT STEP 2380000 WRITING COORDINATES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART VELOCITIES SMD 2380100 -15.9734 -6.26053 -18.8502 0 -0 148.39 PRESSURE: 2380100 -11810.8 -198.093 168.615 -198.093 -11389.4 -734.452 172.146 -736.14 -13095 GPRESSURE: 2380100 671.098 -85.0011 293.164 -56.461 604.913 -574.013 262.372 -355.998 -1146.95 PRESSAVG: 2380100 699.166 -98.9797 89.7735 -98.9797 600.294 -271.003 96.3554 -267.93 -1278.87 GPRESSAVG: 2380100 681.797 -108.582 88.122 -90.6064 596.856 -271.227 100.701 -265.191 -1271.72 ENERGY: 2380100 6413.6837 12226.7301 5032.8821 276.1623 -113368.2561 1203.5644 1.0651 0.0000 35294.8615 -52919.3067 309.2316 -88214.1682 -52738.0174 309.8719 -12098.4072 43.0216 457111.1845 6.8625 2.3098 SMD 2380200 -16.2891 -6.17683 -18.7446 0 -0 111.365 PRESSURE: 2380200 -11386.2 -118.147 245.641 -118.147 -11027.5 -462.813 243.989 -461.613 -12811.5 GPRESSURE: 2380200 770.221 69.6776 218.468 -114.425 1182.82 -351.805 7.14284 -250.657 -940.291 PRESSAVG: 2380200 563.362 -151.651 -42.227 -151.651 556.574 -186.195 -41.8519 -188.011 -1145.15 GPRESSAVG: 2380200 565.659 -152.157 -40.0148 -160.252 559.343 -194.676 -40.5985 -177.954 -1138.91 ENERGY: 2380200 6376.3480 12238.5951 4996.9362 258.3690 -113453.5948 1341.4550 0.4562 0.0000 35277.2184 -52964.2170 309.0770 -88241.4354 -52783.8257 309.5200 -11741.7324 337.5819 456303.5194 -8.4059 -4.6376 SMD 2380300 -15.871 -6.27661 -18.4256 0 -0 0.209568 PRESSURE: 2380300 -11722.6 -296.558 199.52 -296.558 -11519.7 -256.643 204.544 -248.797 -13130.2 GPRESSURE: 2380300 159.118 -51.7672 5.12169 -305.409 399.102 -219.959 93.3427 -237.385 -1266.49 PRESSAVG: 2380300 633.24 -121.103 87.1066 -121.103 599.093 -194.792 87.5527 -190.96 -1188.44 GPRESSAVG: 2380300 635.906 -121.558 82.775 -117.929 598.398 -191.219 87.2928 -202.327 -1189.33 ENERGY: 2380300 6479.2205 12171.6105 5027.2141 223.7432 -113240.3625 1231.3072 0.6109 0.0000 35065.5153 -53041.1408 307.2222 -88106.6561 -52851.6457 309.5053 -12124.1535 -236.0890 457442.6948 14.6294 14.9913 SMD 2380400 -16.0826 -6.25136 -18.6554 0 -0 79.6931 PRESSURE: 2380400 -11752.2 -131.676 145.209 -131.676 -11671.5 -402.606 146.854 -400.126 -12910.4 GPRESSURE: 2380400 398.511 -154.077 -127.407 -276.088 640.139 -249.363 65.532 -53.2491 -909.53 PRESSAVG: 2380400 455.213 -142.363 68.9846 -142.363 633.268 -84.3208 72.1518 -78.9229 -1057.45 GPRESSAVG: 2380400 462.85 -146.847 63.0242 -134.471 631.694 -82.9983 68.3702 -77.7702 -1058.51 ENERGY: 2380400 6352.2283 12108.9264 5008.1608 248.9111 -113366.6893 1329.4218 0.9414 0.0000 35240.1629 -53077.9367 308.7524 -88318.0996 -52886.4566 308.2797 -12111.3936 43.0400 456996.0497 10.3445 12.0103 SMD 2380500 -16.2818 -6.0869 -18.7808 0 -0 122.909 PRESSURE: 2380500 -11699.5 68.422 241.487 68.422 -11889.5 -325.489 244.143 -319.074 -13184.6 GPRESSURE: 2380500 361.697 -5.44853 267.8 125.894 639.246 -127.657 77.0882 -40.2662 -1061.9 PRESSAVG: 2380500 514.687 -91.2155 -16.494 -91.2155 521.853 -43.7113 -12.9402 -39.7772 -1123.94 GPRESSAVG: 2380500 514.271 -82.0815 -11.2664 -104.263 530.434 -53.8362 -20.0887 -23.7422 -1123.05 ENERGY: 2380500 6405.7029 12119.8020 5004.3700 243.5923 -113307.9300 1259.9322 0.7278 0.0000 35233.4985 -53040.3044 308.6940 -88273.8029 -52853.9501 309.0076 -12257.8365 -20.3183 456613.7832 -29.1320 -26.1139 SMD 2380600 -16.3029 -6.19674 -18.8666 0 -0 152.382 PRESSURE: 2380600 -12488.2 -267.682 -2.35813 -267.682 -11543.3 74.8251 -2.71874 80.913 -13604.2 GPRESSURE: 2380600 302.836 -163.092 -46.1213 -252.091 341.644 -2.48394 -27.7261 162.899 -1482.86 PRESSAVG: 2380600 510.962 -150.359 7.9832 -150.359 631.764 -59.1969 9.98734 -52.7117 -1097.2 GPRESSAVG: 2380600 508.802 -160.078 13.3504 -141.413 626.548 -44.2198 21.7412 -59.4814 -1101.22 ENERGY: 2380600 6467.7310 12246.5359 5012.2730 233.0426 -113579.0836 1410.5614 1.7196 0.0000 35096.6388 -53110.5813 307.4949 -88207.2201 -52923.1553 308.9577 -12545.2459 -279.4594 455648.3716 15.1767 11.3775 SMD 2380700 -15.9448 -6.54932 -18.4607 0 -0 10.9985 PRESSURE: 2380700 -11894.7 -636.599 154.174 -636.599 -12191.6 91.1059 148.492 88.7048 -13400.9 GPRESSURE: 2380700 655.246 -344.984 29.197 -319.78 87.9911 134.938 -53.6114 55.7612 -1292.13 PRESSAVG: 2380700 527.833 -219.084 27.4963 -219.084 651.735 15.4413 20.8412 14.0152 -1168.34 GPRESSAVG: 2380700 528.07 -211.957 34.9621 -220.296 646.103 2.63925 10.8302 17.2897 -1164.92 ENERGY: 2380700 6470.7981 12287.3157 5052.3192 262.6679 -113245.6810 1044.5780 1.9032 0.0000 34956.4250 -53169.6739 306.2665 -88126.0989 -52987.5813 308.3784 -12495.7301 -182.9628 455541.6792 3.7444 3.0850 SMD 2380800 -16.1696 -6.32475 -18.0965 0 0 -115.845 PRESSURE: 2380800 -11533.3 -2.29911 14.4476 -2.29911 -11492.5 322.845 19.7131 322.71 -13132.1 GPRESSURE: 2380800 674.884 44.964 73.234 128.623 658.056 162.626 -87.3829 107.423 -1196.02 PRESSAVG: 2380800 576.39 -220.492 -14.4829 -220.492 525.475 69.8479 -16.6342 68.8346 -1145.39 GPRESSAVG: 2380800 566.909 -223.854 -10.2708 -209.161 530.464 80.6941 -14.7862 45.4623 -1147.02 ENERGY: 2380800 6370.2493 12219.7615 4976.0183 250.3933 -113325.2901 1090.7988 0.7036 0.0000 35237.8297 -53179.5356 308.7319 -88417.3652 -52993.4761 308.5837 -12052.6231 45.6391 455892.8632 -14.5067 -16.5490 SMD 2380900 -16.1231 -6.75613 -18.077 0 0 -122.975 PRESSURE: 2380900 -11748.3 -274.719 -452.992 -274.719 -11760.8 138.322 -438.09 153.711 -13324.6 GPRESSURE: 2380900 270.578 -146.94 -461.207 175.26 65.2023 41.9824 -443.776 58.9169 -1327.69 PRESSAVG: 2380900 644.438 -149.779 -78.0498 -149.779 573.707 86.7012 -67.7436 96.6486 -1148.3 GPRESSAVG: 2380900 638.985 -146.899 -87.3011 -160.594 579.847 85.521 -53.0906 111.895 -1146.31 ENERGY: 2380900 6484.9888 12189.4730 4981.1908 258.4164 -113164.0673 966.1209 1.8158 0.0000 35003.1219 -53278.9398 306.6756 -88282.0617 -53096.9610 307.8528 -12277.9022 -330.6367 455378.0712 23.2824 24.1730 SMD 2381000 -16.2439 -6.51487 -17.7388 0 0 -240.812 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2381000 -11389.9 -320.328 97.2489 -320.328 -10596.8 296.129 118.942 304.295 -12651.1 GPRESSURE: 2381000 833.526 13.3115 -20.4168 4.99028 1223.2 274.964 221.52 10.2954 -637.257 PRESSAVG: 2381000 522.822 -160.318 -60.4227 -160.318 561.79 -32.6352 -41.6922 -19.6935 -1014.35 GPRESSAVG: 2381000 535.47 -155.028 -56.6589 -153.865 558.612 -44.4276 -51.6805 -14.4335 -1021.75 TIMING: 2381000 CPU: 25731.7, 0.023021/step Wall: 25731.7, 0.023021/step, 31.1935 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2381000 6330.1505 12212.4955 5048.5984 240.0768 -113553.8910 1267.0410 2.6363 0.0000 35181.4974 -53271.3951 308.2384 -88452.8925 -53078.6205 308.4178 -11545.9519 473.1548 454881.8628 23.4197 24.1096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2381000 WRITING COORDINATES TO DCD FILE AT STEP 2381000 WRITING COORDINATES TO RESTART FILE AT STEP 2381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2381000 FINISHED WRITING RESTART VELOCITIES SMD 2381100 -16.1096 -6.69702 -17.7971 0 0 -220.896 PRESSURE: 2381100 -11574.6 -369.535 44.1371 -369.535 -11232.2 -53.9412 58.1855 -59.6741 -12953.9 GPRESSURE: 2381100 751.952 -26.8033 57.4738 -75.0688 863.437 -276.136 210.868 -194.74 -779.206 PRESSAVG: 2381100 531.816 -85.2742 47.8446 -85.2742 592.016 -1.9582 63.8102 -2.54528 -1145.36 GPRESSAVG: 2381100 536.636 -94.4527 45.8286 -85.0431 593.034 6.69585 54.1393 -10.1139 -1141.57 ENERGY: 2381100 6365.9286 12258.6489 5010.9285 274.1541 -113716.5100 1418.5034 1.3886 0.0000 35054.4583 -53332.4994 307.1254 -88386.9577 -53140.9466 308.8520 -11920.2371 278.7274 453844.4908 -7.1776 -3.9675 SMD 2381200 -16.0625 -6.69824 -18.478 0 -0 15.2699 PRESSURE: 2381200 -12134.3 -243.323 -118.168 -243.323 -11439.7 -160.983 -113.026 -161.04 -13263.9 GPRESSURE: 2381200 303.791 11.3653 100.562 -58.1053 925.597 -64.5499 -63.997 -168.114 -1206.81 PRESSAVG: 2381200 498.461 -80.6548 6.89301 -80.6548 623.142 -100.62 16.6951 -104.01 -1196.04 GPRESSAVG: 2381200 493.747 -79.9807 9.85805 -85.0661 628.116 -97.2993 23.0275 -98.4318 -1185.87 ENERGY: 2381200 6352.8389 12225.4646 5050.7791 259.2786 -113652.0614 1251.0600 0.4822 0.0000 35234.3099 -53277.8479 308.7011 -88512.1579 -53085.2617 308.4584 -12279.2914 7.5258 455133.0489 -24.8113 -21.3355 SMD 2381300 -16.6101 -6.74485 -18.9521 0 -0 179.639 PRESSURE: 2381300 -11856.9 -485.363 -127.468 -485.363 -11678.3 -193.028 -123.191 -189.543 -13045.9 GPRESSURE: 2381300 669.714 0.483737 -82.8854 -105.013 571.601 139.66 -153.225 -2.83848 -1286.07 PRESSAVG: 2381300 380.89 -79.7944 -70.4885 -79.7944 729.553 -153.787 -68.6612 -150.092 -1049.18 GPRESSAVG: 2381300 377.013 -70.4878 -77.4141 -91.6663 725.987 -146.311 -72.7761 -150.707 -1058.86 ENERGY: 2381300 6356.0025 12181.3232 5057.7540 248.3772 -113627.2251 1388.2573 0.8093 0.0000 35194.8012 -53199.9004 308.3550 -88394.7017 -53012.3950 308.7449 -12193.6976 -14.9168 455067.1649 20.4215 14.7134 SMD 2381400 -16.4415 -6.34732 -18.7527 0 -0 110.01 PRESSURE: 2381400 -11791.9 -369.37 77.8436 -369.37 -11312.1 28.136 78.9089 33.8873 -12755.8 GPRESSURE: 2381400 771.885 -190.951 -69.5361 -258.273 1046.07 199.496 -89.3431 89.3206 -895.643 PRESSAVG: 2381400 348.313 -57.6527 23.7797 -57.6527 648.381 -155.458 25.155 -152.53 -1085.02 GPRESSAVG: 2381400 358.36 -65.1591 19.2173 -52.7638 642.652 -165.049 26.3946 -152.343 -1086.08 ENERGY: 2381400 6453.8303 12237.8638 4959.3183 231.1947 -113495.0448 1258.0379 0.4882 0.0000 35153.0781 -53201.2335 307.9894 -88354.3116 -53014.6027 308.1257 -11953.2703 307.4376 455107.4493 -29.4425 -28.3559 SMD 2381500 -16.5745 -6.10876 -18.8043 0 -0 127.585 PRESSURE: 2381500 -11842.9 112.378 304.336 112.378 -11798.2 -444.712 309.615 -442.834 -13460.9 GPRESSURE: 2381500 681.503 -9.42019 158.205 -25.6272 464.298 -247.049 185.043 -258.721 -1275.54 PRESSAVG: 2381500 548.093 -80.2172 -66.3938 -80.2172 675.452 -90.1649 -63.3357 -87.9476 -1189.65 GPRESSAVG: 2381500 542.253 -93.7445 -58.6458 -75.3266 677.393 -82.8097 -67.0559 -96.7022 -1184.15 ENERGY: 2381500 6393.0631 12183.6695 5019.9203 251.7569 -113273.4970 1209.4143 0.7246 0.0000 35146.8572 -53068.0911 307.9349 -88214.9483 -52884.7451 308.3247 -12367.3156 -43.2470 455895.2407 11.2995 11.8328 SMD 2381600 -17.1696 -6.03124 -18.5209 0 -0 28.8022 PRESSURE: 2381600 -11929.3 -53.666 33.801 -53.666 -12074.4 203.891 37.1206 211.063 -13599.1 GPRESSURE: 2381600 257.372 -43.4586 -4.64468 -154.684 182.275 209.778 -72.7123 58.8062 -1351.74 PRESSAVG: 2381600 584.576 -22.0478 29.3941 -22.0478 575.765 -60.5253 31.4809 -55.631 -1060.88 GPRESSAVG: 2381600 582.804 -9.09092 31.9897 -30.585 572.688 -64.0886 49.9687 -50.4129 -1062.6 ENERGY: 2381600 6340.2215 12185.7259 5033.1968 265.3616 -113242.6413 1119.6288 1.6662 0.0000 35294.4782 -53002.3624 309.2283 -88296.8406 -52807.0945 308.8907 -12534.2664 -304.0319 456677.9538 33.1533 30.9630 SMD 2381700 -17.6297 -5.91336 -18.2156 0 0 -77.6036 PRESSURE: 2381700 -11902.2 157.451 284.195 157.451 -10842.3 -133.192 283.494 -125.664 -13049.3 GPRESSURE: 2381700 317.214 141.974 146.211 137.736 961.794 -59.5511 131.413 -72.3287 -715.282 PRESSAVG: 2381700 609.01 -123.166 20.8538 -123.166 521.597 -20.7419 23.4614 -14.0941 -1164.01 GPRESSAVG: 2381700 608.037 -129.622 13.7383 -114.749 521.342 -27.9487 14.4176 -10.6444 -1166.41 ENERGY: 2381700 6434.1480 12278.2309 5040.0940 246.3092 -113425.2996 1257.1292 1.8775 0.0000 35170.1746 -52997.3363 308.1392 -88167.5109 -52809.3766 308.8334 -11931.2862 187.9087 456149.3664 -11.1335 -12.3425 SMD 2381800 -18.0156 -5.60116 -17.7625 0 0 -235.367 PRESSURE: 2381800 -11817.1 49.1194 55.5573 49.1194 -11250.2 271.535 61.083 266.262 -13210.6 GPRESSURE: 2381800 349.748 -25.0827 123.883 58.0694 393.493 322.217 204.458 333.182 -1302.51 PRESSAVG: 2381800 597.663 -71.9448 44.0647 -71.9448 623.354 -94.733 46.9719 -92.2208 -1099.73 GPRESSAVG: 2381800 608.418 -64.6846 40.3351 -78.3581 626.612 -87.1008 50.4177 -106.973 -1098.51 ENERGY: 2381800 6531.3861 12249.2931 5009.6362 271.6125 -113215.4782 1044.3892 3.2073 0.0000 35163.1050 -52942.8488 308.0773 -88105.9538 -52761.6006 308.9539 -12092.6483 -186.4225 456499.9396 40.4277 45.5063 SMD 2381900 -17.7793 -5.13931 -17.9926 0 0 -155.766 PRESSURE: 2381900 -11388 -450.162 58.1517 -450.162 -11156.4 -45.8319 63.5562 -46.9435 -12312.8 GPRESSURE: 2381900 716.032 -290.959 42.0732 -306.086 976.716 193.635 204.048 -3.82957 -293.41 PRESSAVG: 2381900 437.582 -0.332464 -18.0858 -0.332464 552.029 -46.7616 -4.86397 -54.1591 -984.979 GPRESSAVG: 2381900 428.991 -10.7343 0.830327 -2.87247 560.56 -56.0429 -14.5612 -36.7845 -981.964 ENERGY: 2381900 6405.0750 12172.3566 4992.3651 242.7086 -113324.7831 1268.8905 3.4920 0.0000 35222.8799 -53017.0155 308.6010 -88239.8954 -52835.2333 308.7652 -11619.0740 466.4458 455544.8503 1.5439 2.5288 SMD 2382000 -17.6732 -5.33984 -18.2612 0 0 -62.7948 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2382000 -12629.4 -26.4945 34.2314 -26.4945 -11857.8 -238.419 44.9428 -233.095 -13711.2 GPRESSURE: 2382000 -152.563 4.66267 -118.275 -129.121 244.692 -315.1 157.998 -317.008 -1465.09 PRESSAVG: 2382000 342.472 -54.7524 -41.2771 -54.7524 668.355 -39.0257 -31.5844 -42.08 -978.302 GPRESSAVG: 2382000 340.299 -39.6862 -50.8824 -46.0427 663.388 -27.6594 -25.456 -54.0862 -972.872 TIMING: 2382000 CPU: 25754.5, 0.0228862/step Wall: 25754.5, 0.0228862/step, 31.0045 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2382000 6394.0574 12367.1458 5016.9865 240.0069 -113126.4866 983.0702 2.9707 0.0000 35107.8745 -53014.3745 307.5934 -88122.2490 -52819.4341 308.1623 -12732.8009 -457.6549 458089.6516 10.8417 10.2718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2382000 WRITING COORDINATES TO DCD FILE AT STEP 2382000 WRITING COORDINATES TO RESTART FILE AT STEP 2382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2382000 FINISHED WRITING RESTART VELOCITIES SMD 2382100 -18.222 -5.35549 -18.5857 0 -0 49.5698 PRESSURE: 2382100 -11387.8 188.396 -261.218 188.396 -11262.7 -3.97161 -229.794 -15.9143 -12952.5 GPRESSURE: 2382100 883.769 249.196 -280.242 317.004 881.488 -264.29 -134.81 -127.3 -755.338 PRESSAVG: 2382100 431.404 -0.867125 -91.7278 -0.867125 664.165 -6.51264 -75.7723 -5.84368 -1056.54 GPRESSAVG: 2382100 434.894 -6.85418 -90.0704 -6.19517 659.344 -11.8766 -76.9425 1.91272 -1066.35 ENERGY: 2382100 6334.8986 12346.8724 5045.2371 251.5656 -113675.0333 1518.3931 3.3566 0.0000 35108.8897 -53065.8202 307.6023 -88174.7099 -52878.0400 308.6110 -11867.6606 336.6401 456203.4612 13.0095 9.2944 SMD 2382200 -17.7046 -5.55286 -18.336 0 0 -37.5143 PRESSURE: 2382200 -11633.7 25.1415 -133.338 25.1415 -11574.4 82.7481 -125.523 95.6198 -13119.2 GPRESSURE: 2382200 611.19 71.8583 -84.2299 207.255 455.188 58.0454 72.0112 84.6435 -1137.48 PRESSAVG: 2382200 406.787 -37.35 -42.4138 -37.35 602.761 -12.6925 -36.9128 -6.18083 -1040.74 GPRESSAVG: 2382200 398.263 -47.8428 -51.2616 -39.6227 601.432 -15.6107 -32.6854 -13.9455 -1033.02 ENERGY: 2382200 6406.4274 12239.5329 4991.6651 245.7321 -113243.4042 1147.2197 4.8543 0.0000 35118.6309 -53089.3419 307.6876 -88207.9727 -52901.5902 308.9213 -12109.0911 -23.6990 457260.3812 -10.3963 -11.1080 SMD 2382300 -17.6779 -5.77095 -17.8708 0 0 -199.478 PRESSURE: 2382300 -11637 -223.601 6.31476 -223.601 -11831.8 -423.204 28.9872 -413.976 -13325.7 GPRESSURE: 2382300 699.373 -60.9324 -146.886 -236.244 412.654 -130.013 -44.9813 -172.425 -1268.62 PRESSAVG: 2382300 484.48 -48.9043 -47.8392 -48.9043 618.772 -96.9653 -32.4611 -83.5211 -1060.46 GPRESSAVG: 2382300 488.658 -35.4868 -41.8727 -47.9628 615.629 -85.0876 -47.0476 -82.1267 -1058.91 ENERGY: 2382300 6443.7714 12261.9034 5071.5384 262.3056 -113681.3299 1286.7366 3.5583 0.0000 35195.7321 -53155.7841 308.3631 -88351.5162 -52965.5131 308.6637 -12264.8285 -52.1988 456398.6274 14.2652 15.1245 SMD 2382400 -17.7597 -6.19027 -17.9685 0 0 -165.892 PRESSURE: 2382400 -12030.1 -134.012 182.432 -134.012 -12343.1 406.176 200.635 404.303 -13826.3 GPRESSURE: 2382400 -168.673 -105.432 -15.0087 5.30176 -54.779 423.128 123.979 419.431 -1711.69 PRESSAVG: 2382400 456.028 -67.3783 -60.7497 -67.3783 597.968 -78.0496 -42.2747 -72.6157 -1042.7 GPRESSAVG: 2382400 453.761 -76.1963 -68.9437 -61.3458 606.558 -82.2383 -34.8398 -65.3889 -1047.48 ENERGY: 2382400 6425.1495 12349.5631 5018.4166 231.8530 -113342.2874 1074.6512 1.7811 0.0000 35121.8728 -53119.0001 307.7160 -88240.8729 -52931.3138 309.0234 -12733.1756 -645.0480 457641.1440 3.7656 4.2806 SMD 2382500 -18.0656 -6.33689 -17.8742 0 0 -199.005 PRESSURE: 2382500 -11303 -53.2999 55.6436 -53.2999 -11487.8 -358.032 70.6435 -348.961 -13023.4 GPRESSURE: 2382500 1020.52 4.14249 -46.6432 -23.1267 722.751 -346.084 -56.2466 -380.913 -768.331 PRESSAVG: 2382500 599.764 -121.056 -4.06202 -121.056 540.201 19.5711 12.2558 22.2872 -1120.55 GPRESSAVG: 2382500 604.926 -116.174 1.36783 -118.032 541.058 10.7206 18.7085 17.0114 -1117.47 ENERGY: 2382500 6342.9245 12129.3965 5071.0522 239.4298 -113579.0802 1515.5429 1.7253 0.0000 35131.2455 -53147.7636 307.7981 -88279.0091 -52963.9645 307.9833 -11938.1030 324.9788 457208.1944 6.4721 9.5058 SMD 2382600 -17.6876 -6.17397 -17.9273 0 0 -180.895 PRESSURE: 2382600 -11755 -185.946 13.923 -185.946 -11436.1 107.927 22.3077 125.986 -12800.7 GPRESSURE: 2382600 723.072 -245.759 -95.2519 -326.792 793.572 177.318 -33.8402 71.5183 -789.368 PRESSAVG: 2382600 612.28 -167.202 66.4053 -167.202 506.28 -36.2094 77.9847 -23.7598 -1104.09 GPRESSAVG: 2382600 616.051 -169.42 65.0383 -168.056 497.911 -36.5746 72.5886 -18.2058 -1112.57 ENERGY: 2382600 6324.4614 12357.5715 4977.4418 223.5023 -113486.6944 1311.5668 1.5828 0.0000 35166.3472 -53124.2206 308.1057 -88290.5678 -52931.7426 308.2443 -11997.2849 242.4254 456131.4291 4.8251 0.4642 SMD 2382700 -17.5814 -6.10926 -17.6908 0 0 -263.411 PRESSURE: 2382700 -12248.7 -515.637 -59.9938 -515.637 -11569.4 227.238 -53.0194 240.132 -13077.9 GPRESSURE: 2382700 76.0149 -412.445 -201.332 -365.401 407.155 102.593 -52.0099 -6.4035 -1125.82 PRESSAVG: 2382700 525.428 -112.343 48.896 -112.343 626.538 -74.4501 57.1262 -57.6978 -1137.97 GPRESSAVG: 2382700 523.59 -103.21 54.4006 -114.313 627.989 -67.8161 54.0394 -62.0159 -1129.16 ENERGY: 2382700 6365.7635 12282.8583 5009.1327 255.3214 -113518.4190 1156.2105 1.8377 0.0000 35310.1147 -53137.1803 309.3653 -88447.2949 -52958.8220 308.7364 -12298.7006 -214.2180 456485.5252 4.6660 7.4726 SMD 2382800 -17.2478 -6.21561 -18.0394 0 0 -142.65 PRESSURE: 2382800 -12011.9 -141.997 -209.601 -141.997 -11326.4 -17.9372 -201.094 1.82077 -13082.3 GPRESSURE: 2382800 265.144 -180.42 -188.511 -120.826 464.447 -61.4058 38.8384 -149.658 -1177.48 PRESSAVG: 2382800 390.834 -73.4013 -35.4416 -73.4013 572.787 -119.869 -26.9055 -103.951 -1038.43 GPRESSAVG: 2382800 386.867 -87.054 -37.4327 -65.8254 573.953 -120.345 -18.6102 -106.583 -1041.82 ENERGY: 2382800 6380.4251 12386.1911 4982.5238 239.4065 -113569.7507 1311.7876 2.2540 0.0000 35106.8917 -53160.2711 307.5848 -88267.1627 -52969.8190 308.5419 -12140.1741 -149.2975 456986.1229 -24.9366 -26.9983 SMD 2382900 -17.3974 -6.18288 -18.2123 0 0 -82.9225 PRESSURE: 2382900 -11692.6 278.369 -18.1858 278.369 -11518.3 62.6716 -12.4317 73.1066 -13274.6 GPRESSURE: 2382900 766.893 -6.26376 204.936 283.28 818.348 -10.4328 15.461 60.135 -848.055 PRESSAVG: 2382900 576.08 -68.7878 -53.0029 -68.7878 607.549 -21.1987 -43.4605 -6.82843 -1136.69 GPRESSAVG: 2382900 580.971 -52.952 -62.9844 -76.4601 613.168 -15.952 -39.4313 -4.93802 -1135.66 ENERGY: 2382900 6458.2162 12273.2590 4999.9483 236.9905 -113868.8553 1552.4340 1.1495 0.0000 35172.3965 -53174.4613 308.1587 -88346.8578 -52988.6280 308.2837 -12161.8303 245.7286 455636.5658 15.6471 19.4939 SMD 2383000 -17.3248 -6.28038 -18.215 0 0 -82.3493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2383000 -11564.6 -205.412 -72.4146 -205.412 -11662.6 -96.5838 -64.8424 -73.0202 -13852.5 GPRESSURE: 2383000 802.896 -174.928 -104.818 -97.7657 650.179 45.8835 -95.4746 -45.8334 -1697.59 PRESSAVG: 2383000 629.678 -33.8665 -131.639 -33.8665 604.972 -10.6622 -126.166 6.77172 -1184.07 GPRESSAVG: 2383000 615.863 -39.4255 -118.591 -27.5235 601.257 -18.2837 -128.165 14.6295 -1172.86 TIMING: 2383000 CPU: 25777.5, 0.0229549/step Wall: 25777.5, 0.0229549/step, 31.0912 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2383000 6450.8367 12280.6794 5067.3750 250.9673 -113608.9209 1274.0104 2.5728 0.0000 35153.2351 -53129.2442 307.9908 -88282.4793 -52944.1738 308.9216 -12359.9211 -81.5067 455992.7489 16.8596 14.7546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2383000 WRITING COORDINATES TO DCD FILE AT STEP 2383000 WRITING COORDINATES TO RESTART FILE AT STEP 2383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2383000 FINISHED WRITING RESTART VELOCITIES SMD 2383100 -17.297 -6.55176 -18.4473 0 0 -1.98278 PRESSURE: 2383100 -11606 -368.617 8.72874 -368.617 -11958.2 -261.442 15.7762 -230.882 -13059.1 GPRESSURE: 2383100 587.903 -256.344 56.4047 -439.434 427.362 -108.342 148.333 -45.9985 -886.372 PRESSAVG: 2383100 591.652 -71.1718 -39.4631 -71.1718 553.595 -34.2129 -28.9475 -5.53247 -1181.31 GPRESSAVG: 2383100 597.626 -67.2599 -43.4149 -75.387 561.1 -38.7324 -30.0291 -11.4504 -1194.52 ENERGY: 2383100 6388.8294 12242.0885 5008.3498 254.4264 -113355.0052 1141.3027 3.1289 0.0000 35121.4756 -53195.4037 307.7125 -88316.8793 -53008.4125 309.1117 -12207.7617 42.9643 455901.4036 -12.0200 -11.9316 SMD 2383200 -17.1139 -6.61947 -18.406 0 0 -16.6639 PRESSURE: 2383200 -11861.7 124.376 -35.2534 124.376 -11896.4 54.3262 -23.6601 91.398 -13209.1 GPRESSURE: 2383200 746.683 -176.565 -49.2835 143.979 639.689 12.3461 152.532 -34.2254 -882.778 PRESSAVG: 2383200 545.86 -105.153 -23.8178 -105.153 553.002 -144.505 -14.4504 -112.216 -1041.6 GPRESSAVG: 2383200 546.777 -115.66 -26.3585 -98.2323 547.655 -142.287 -14.9619 -125.648 -1034.06 ENERGY: 2383200 6380.7292 12281.3908 5148.5888 267.4217 -113750.3993 1186.2886 4.4646 0.0000 35268.5001 -53213.0156 309.0007 -88481.5157 -53026.9537 308.8663 -12322.3918 167.8649 455571.5510 19.0876 20.1247 LDB: ============= START OF LOAD BALANCING ============== 25789.7 LDB: ============== END OF LOAD BALANCING =============== 25789.7 SMD 2383300 -16.9901 -6.4144 -18.3728 0 0 -28.5485 PRESSURE: 2383300 -11873.3 29.9586 -65.4553 29.9586 -11369.9 117.416 -50.532 143.414 -12723.9 GPRESSURE: 2383300 354.126 -116.826 136.643 -122.467 770.056 42.9916 30.2561 -137.486 -711.647 PRESSAVG: 2383300 501.66 -63.6146 -76.1365 -63.6146 570.356 -8.80785 -63.3195 24.1029 -1188.26 GPRESSAVG: 2383300 501.485 -57.4185 -75.0237 -75.4064 563.505 -8.41717 -58.6472 40.8237 -1187.43 ENERGY: 2383300 6314.7443 12241.1833 5057.5204 253.9537 -113705.4294 1404.6149 3.0753 0.0000 35166.3555 -53263.9820 308.1057 -88430.3375 -53074.9802 308.5973 -11989.0122 137.5115 455802.6186 -38.7479 -40.8118 LDB: ============= START OF LOAD BALANCING ============== 25791.9 LDB: TIME 25791.9 LOAD: AVG 1.51116 MAX 1.55217 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22922 LDB: TIME 25791.9 LOAD: AVG 1.51116 MAX 1.55217 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22922 LDB: ============== END OF LOAD BALANCING =============== 25792 SMD 2383400 -16.9439 -6.32043 -18.1863 0 0 -93.684 PRESSURE: 2383400 -12440.1 242.016 -125.719 242.016 -11526.3 133.828 -112.61 161.082 -13865 GPRESSURE: 2383400 -199.818 4.12988 31.461 114.488 534.838 -164.375 -59.8136 -264.357 -1561.24 PRESSAVG: 2383400 577.376 -64.9781 -89.5861 -64.9781 665.008 -63.7969 -75.3429 -36.9711 -1170.34 GPRESSAVG: 2383400 577.591 -73.6318 -94.6907 -72.1526 667.991 -49.0777 -82.6983 -53.3607 -1177.1 ENERGY: 2383400 6540.0750 12299.1578 4997.0785 240.7613 -113738.9491 1403.7508 2.8460 0.0000 35019.9567 -53235.3228 306.8231 -88255.2795 -53056.5620 308.7813 -12610.4665 -408.7387 456137.7239 24.0153 22.8256 SMD 2383500 -16.9696 -6.57892 -18.1718 0 0 -99.074 PRESSURE: 2383500 -11885.3 60.5642 -308.688 60.5642 -11159.2 636.836 -297.438 652.175 -13228.5 GPRESSURE: 2383500 488.101 -57.7013 -286.879 -40.2085 704.6 215.258 -266.32 248.795 -1160.77 PRESSAVG: 2383500 440.613 -139.568 -72.1316 -139.568 686.018 -3.30189 -60.1776 15.3098 -1116.91 GPRESSAVG: 2383500 447.447 -131.689 -74.7142 -136.591 686.21 -22.7203 -52.515 29.4117 -1114.54 ENERGY: 2383500 6373.1117 12297.9542 5019.5792 251.4079 -113483.1985 1216.5505 1.6545 0.0000 35066.3733 -53256.5671 307.2298 -88322.9405 -53073.3278 308.6056 -12090.9855 10.6440 456150.8920 3.2411 6.3733 SMD 2383600 -17.1679 -6.46059 -18.2885 0 0 -58.8797 PRESSURE: 2383600 -11858 320.783 -157.182 320.783 -11772.8 212.856 -146.513 236.325 -13437.8 GPRESSURE: 2383600 605.536 191.751 -119.048 213.393 405.479 68.309 -84.053 224.849 -1218.28 PRESSAVG: 2383600 533.593 108.79 -120.834 108.79 557.054 -87.0486 -111.506 -71.357 -1130.41 GPRESSAVG: 2383600 537.305 110.533 -118.764 116.741 563.816 -80.8234 -111.07 -82.423 -1131.68 ENERGY: 2383600 6418.3178 12184.8504 5009.2646 232.6412 -113768.0064 1432.0087 2.3979 0.0000 35158.6244 -53329.9013 308.0380 -88488.5257 -53142.7881 308.2100 -12356.1931 -69.0872 456558.9915 -13.2556 -10.1872 SMD 2383700 -17.4106 -6.38584 -18.2207 0 0 -82.7688 PRESSURE: 2383700 -11946.2 67.7513 277.356 67.7513 -11678.8 -40.4018 290.433 -22.1959 -13200.9 GPRESSURE: 2383700 528.191 150.911 82.8121 156.99 824.857 41.7428 246.437 -100.292 -1137.03 PRESSAVG: 2383700 574.995 89.7793 -11.1902 89.7793 720.077 -76.0298 0.125691 -54.3506 -1229.81 GPRESSAVG: 2383700 571.171 84.3742 -5.56279 90.6042 716.352 -74.962 -6.91812 -42.8362 -1228.32 ENERGY: 2383700 6381.6169 12160.0414 5070.8971 252.6522 -113752.8327 1259.6768 2.2556 0.0000 35296.1547 -53329.5379 309.2430 -88625.6927 -53141.6666 308.9549 -12275.2845 72.0061 456971.5242 21.7548 19.7352 SMD 2383800 -17.418 -6.23175 -18.3436 0 0 -40.4346 PRESSURE: 2383800 -12605.9 -132.899 73.3704 -132.899 -12000.5 -260.194 82.9856 -231.078 -13644.7 GPRESSURE: 2383800 -54.251 33.0668 -89.6093 -64.4885 254.764 -319.21 105.309 -186.261 -1460.95 PRESSAVG: 2383800 453.591 59.1082 -3.26423 59.1082 598.404 -86.5108 8.06929 -62.1689 -1108.37 GPRESSAVG: 2383800 457.079 58.5357 -6.71013 55.3162 588.183 -93.276 10.6167 -65.9822 -1107.68 ENERGY: 2383800 6328.0331 12256.5230 5017.4494 237.8353 -113584.9766 1152.9653 3.2018 0.0000 35282.3414 -53306.6272 309.1219 -88588.9686 -53120.0844 308.7612 -12750.3882 -420.1465 456824.4196 -18.7909 -20.8070 SMD 2383900 -17.3718 -6.22212 -18.4651 0 -0 1.41974 PRESSURE: 2383900 -11355.1 418.201 -175.346 418.201 -11764.1 -108.935 -164.713 -85.0515 -12900.9 GPRESSURE: 2383900 960.834 214.168 -212.391 240.551 587.861 -159.674 -199.408 -188.65 -742.808 PRESSAVG: 2383900 448.391 126.675 8.5933 126.675 506.869 -59.848 17.6621 -32.4393 -968.829 GPRESSAVG: 2383900 445.443 113.613 1.775 130.245 513.483 -55.6807 25.1068 -34.1802 -966.761 ENERGY: 2383900 6408.2812 12255.1885 5021.4824 261.8071 -113976.4210 1494.2492 2.7501 0.0000 35178.2448 -53354.4176 308.2099 -88532.6624 -53162.8825 308.6491 -12006.6911 268.6292 455843.2547 -4.5227 -2.6120 SMD 2384000 -16.9966 -6.33471 -18.5876 0 -0 43.62 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2384000 -12346.1 57.6457 138.034 57.6457 -11925.5 -217.74 153.353 -203.951 -13684 GPRESSURE: 2384000 192.447 -192.895 180.107 60.6982 284.448 -248.709 181.644 -100.176 -1602.85 PRESSAVG: 2384000 452.769 11.0986 55.9522 11.0986 650.44 46.4015 66.5437 65.1061 -995.343 GPRESSAVG: 2384000 447.297 28.0384 59.6402 2.1906 645.881 48.735 65.5842 62.0226 -1000 TIMING: 2384000 CPU: 25800.3, 0.022855/step Wall: 25800.3, 0.022855/step, 30.9495 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2384000 6432.2025 12269.5217 4981.2851 234.5462 -113292.6249 951.1728 1.9165 0.0000 35130.2200 -53291.7600 307.7891 -88421.9801 -53107.8340 309.3806 -12651.8999 -375.3186 457149.0716 35.9556 31.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2384000 WRITING COORDINATES TO DCD FILE AT STEP 2384000 WRITING COORDINATES TO RESTART FILE AT STEP 2384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2384000 FINISHED WRITING RESTART VELOCITIES SMD 2384100 -16.8082 -6.54996 -18.5331 0 -0 24.3588 PRESSURE: 2384100 -11991.7 -38.7837 140.708 -38.7837 -11360.1 -164.428 158.921 -149.572 -13095.3 GPRESSURE: 2384100 477.354 -98.9941 190.405 -5.16894 772.348 28.8316 275.915 -54.9232 -858.141 PRESSAVG: 2384100 423.569 3.95282 84.7595 3.95282 531.438 -78.4568 101.597 -65.1541 -1037.9 GPRESSAVG: 2384100 418.227 0.332079 84.4136 15.9092 542.16 -82.0713 103.038 -64.0906 -1040.43 ENERGY: 2384100 6422.0961 12215.2122 5038.2430 245.2766 -113655.8381 1259.4843 2.9256 0.0000 35194.8369 -53277.7636 308.3553 -88472.6005 -53089.7162 308.5869 -12149.0228 130.5202 456008.4301 -27.6321 -26.6804 SMD 2384200 -16.816 -6.61167 -18.3129 0 0 -52.4948 PRESSURE: 2384200 -11689.2 94.1624 338.571 94.1624 -11441 13.2027 363.022 24.6928 -13349.8 GPRESSURE: 2384200 514.954 0.812423 238.214 -47.7503 546.856 11.284 455.101 92.8946 -1327.82 PRESSAVG: 2384200 490.145 68.1426 9.87288 68.1426 538.234 -21.0283 31.492 -7.1478 -1075.38 GPRESSAVG: 2384200 485.88 65.8561 13.4685 74.7351 538.162 -17.1089 25.3494 -8.66194 -1066.25 ENERGY: 2384200 6436.1132 12167.4558 5008.6003 233.8597 -113560.2610 1243.1042 4.2841 0.0000 35144.5212 -53322.3225 307.9144 -88466.8437 -53137.7918 308.6030 -12160.0011 -88.6693 457065.4576 -15.6684 -14.0707 SMD 2384300 -16.8722 -6.44832 -18.2091 0 0 -88.8871 PRESSURE: 2384300 -11701.5 77.2431 461.989 77.2431 -11607.5 49.217 481.251 70.303 -13184 GPRESSURE: 2384300 501.737 61.7069 198.421 -67.092 256.684 -64.1707 273.97 -162.867 -1139.84 PRESSAVG: 2384300 506.783 81.5742 94.4827 81.5742 616.074 27.1139 115.711 45.9032 -1114.14 GPRESSAVG: 2384300 518.726 84.3828 82.6473 68.3059 607.222 21.4008 104.566 45.4262 -1119.55 ENERGY: 2384300 6358.6356 12268.9771 5051.6482 233.5217 -113809.2662 1304.0772 3.6202 0.0000 35197.6009 -53391.1853 308.3795 -88588.7862 -53210.0256 308.3517 -12164.3099 -127.1404 456802.9558 2.9069 2.1309 SMD 2384400 -17.1445 -6.44752 -18.0289 0 0 -151.853 PRESSURE: 2384400 -11450.1 -315.109 122.213 -315.109 -11457.8 240.968 136.861 256.589 -13758.7 GPRESSURE: 2384400 552.633 -34.4495 129.218 -42.0751 409.767 338.634 224.222 202.267 -1730.03 PRESSAVG: 2384400 581.011 13.6998 41.4213 13.6998 599.883 17.7464 57.0778 35.4334 -1175.82 GPRESSAVG: 2384400 585.517 10.6053 46.253 22.5512 605.775 17.4252 58.7856 41.3861 -1172.64 ENERGY: 2384400 6365.2309 12201.2165 5038.2977 260.0672 -113656.5221 1137.8086 2.2401 0.0000 35207.9510 -53443.7102 308.4702 -88651.6612 -53252.9689 308.9984 -12222.2024 -255.8759 457235.9033 1.6914 6.2177 SMD 2384500 -17.5143 -6.48165 -18.3427 0 0 -43.1743 PRESSURE: 2384500 -11842.9 -328.388 302.478 -328.388 -11369.4 -268.721 313.478 -265.507 -13249.3 GPRESSURE: 2384500 518.061 -307.08 161.488 -387.08 905.989 -155.247 293.535 -93.2574 -1119.79 PRESSAVG: 2384500 505.467 26.3082 13.4173 26.3082 695.824 -8.68609 25.0824 2.09452 -1142.94 GPRESSAVG: 2384500 505.023 29.8688 27.4749 24.5366 702.551 2.58044 34.1549 -0.143067 -1147.57 ENERGY: 2384500 6399.8559 12273.6857 5032.8961 248.3757 -113907.2450 1378.9421 1.5463 0.0000 35125.1595 -53446.7838 307.7448 -88571.9433 -53259.8958 308.4341 -12153.8896 101.4183 456038.0135 19.4504 20.0027 SMD 2384600 -17.4643 -6.34337 -18.1991 0 0 -93.4017 PRESSURE: 2384600 -12027.3 -125.593 37.3689 -125.593 -11983.2 -269.536 53.9908 -263.182 -13010.8 GPRESSURE: 2384600 450.36 -12.6685 173.11 -118.077 691.213 -200.435 93.6868 43.9796 -1090.83 PRESSAVG: 2384600 534.698 78.0037 16.3179 78.0037 649.929 -68.4027 31.0361 -67.0777 -1161.66 GPRESSAVG: 2384600 533.859 74.1109 7.05663 76.2685 642.82 -74.1289 27.6673 -63.6275 -1158.81 ENERGY: 2384600 6383.3902 12249.8550 5031.0262 239.7932 -113794.9361 1265.8772 2.1592 0.0000 35179.7464 -53443.0887 308.2231 -88622.8352 -53253.4107 308.3576 -12340.4564 16.9136 456534.6760 7.6555 5.9550 SMD 2384700 -17.7877 -6.25964 -18.0213 0 0 -155.53 PRESSURE: 2384700 -11797.7 -146.287 -257.263 -146.287 -11477.5 427.82 -244.8 438.016 -13682.2 GPRESSURE: 2384700 503.057 35.3971 -46.4256 -151.391 701.177 347.914 -128.306 404.86 -1560.28 PRESSAVG: 2384700 484.824 -19.9619 -69.1499 -19.9619 618.883 -36.7196 -54.4579 -29.0661 -1060.93 GPRESSAVG: 2384700 494.304 -13.0278 -64.8278 -23.576 613.257 -47.9745 -43.0499 -30.1182 -1059.29 ENERGY: 2384700 6477.8269 12276.0542 5009.1928 256.0023 -113883.1847 1357.9223 3.0588 0.0000 35109.1234 -53394.0040 307.6043 -88503.1274 -53212.4187 307.4938 -12319.1442 -118.6814 455788.3397 14.2582 16.0892 SMD 2384800 -17.5085 -5.92107 -18.0116 0 0 -159.252 PRESSURE: 2384800 -11813.7 -68.025 62.7888 -68.025 -11984 42.7264 68.1045 52.68 -12643.5 GPRESSURE: 2384800 585.469 -77.8537 119.707 -22.6588 442.715 14.3821 97.5421 81.4012 -758.179 PRESSAVG: 2384800 535.718 -68.0373 35.4318 -68.0373 649.529 72.6556 45.6701 85.1208 -1203.55 GPRESSAVG: 2384800 521.422 -65.986 35.3494 -62.316 657.541 76.4768 46.7228 80.7653 -1206.92 ENERGY: 2384800 6370.2268 12232.0213 5040.4588 252.8698 -113585.8401 1274.3068 2.6347 0.0000 35054.0211 -53359.3009 307.1215 -88413.3220 -53176.2987 308.0159 -12147.0799 90.0014 456447.7985 -6.1023 -9.3198 SMD 2384900 -17.4217 -6.08592 -18.2464 0 0 -78.0084 PRESSURE: 2384900 -12449.9 176.58 -315.895 176.58 -11676.6 -252.85 -301.706 -239.369 -14093.1 GPRESSURE: 2384900 95.7652 -16.3869 -243.825 56.6789 443.78 -117.112 -192.58 -169.599 -1754.24 PRESSAVG: 2384900 540.205 6.43211 41.4181 6.43211 615.51 22.2857 51.3084 35.6941 -1127.52 GPRESSAVG: 2384900 536.331 5.74302 40.0085 4.60187 609.459 22.0275 47.8423 44.3113 -1125.21 ENERGY: 2384900 6423.5738 12261.7930 5137.9999 242.7780 -113706.9150 1238.3651 2.7109 0.0000 35159.3035 -53240.3909 308.0439 -88399.6943 -53051.3943 307.6714 -12739.8490 -404.8984 456126.3319 9.3985 6.8601 SMD 2385000 -17.5007 -6.45698 -18.4032 0 0 -23.8961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2385000 -11369.8 191.559 -247.715 191.559 -11210.8 -51.7413 -240.555 -48.8994 -12895.2 GPRESSURE: 2385000 1041.15 99.3476 2.09871 49.3908 862.454 -176.9 -152.154 6.81687 -772.231 PRESSAVG: 2385000 594.942 -6.29708 -12.3352 -6.29708 637.618 -143.088 -0.788779 -134.254 -1168.66 GPRESSAVG: 2385000 595.734 -16.4036 -11.9923 -4.25325 638.313 -138.009 7.06032 -137.919 -1164.03 TIMING: 2385000 CPU: 25823.2, 0.0228783/step Wall: 25823.2, 0.0228783/step, 30.9746 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2385000 6446.2832 12208.2210 5026.1852 231.4331 -113778.4070 1429.2098 2.2002 0.0000 35198.8514 -53236.0231 308.3904 -88434.8745 -53049.2896 308.6407 -11825.2681 377.1240 454603.9629 21.3002 23.3387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2385000 WRITING COORDINATES TO DCD FILE AT STEP 2385000 WRITING COORDINATES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART VELOCITIES SMD 2385100 -17.2235 -6.44666 -18.2931 0 0 -62.4847 PRESSURE: 2385100 -11096.9 90.2753 -161.181 90.2753 -11195.1 33.1946 -145.619 44.3577 -13172 GPRESSURE: 2385100 1017.9 134.898 -234.248 -31.3787 775.614 80.5971 -203.928 129.112 -930.543 PRESSAVG: 2385100 676.901 50.8864 -104.898 50.8864 493.867 -30.8198 -94.3918 -22.4279 -1148.84 GPRESSAVG: 2385100 680.096 52.8149 -99.736 48.7095 497.708 -36.9945 -112.495 -29.8794 -1149.89 ENERGY: 2385100 6318.1569 12278.5188 5021.4519 245.6028 -113543.1843 1230.1141 3.6995 0.0000 35192.5760 -53253.0641 308.3355 -88445.6402 -53063.1914 308.4333 -11821.3184 287.6560 454816.9819 7.3085 9.3061 SMD 2385200 -17.2873 -6.5255 -17.8845 0 0 -204.782 PRESSURE: 2385200 -11952.4 -44.2914 -181.676 -44.2914 -11848 1.7807 -161.324 3.37369 -13857.5 GPRESSURE: 2385200 292.975 48.0416 -197.749 13.041 550.841 21.4682 23.5455 85.4426 -1372.3 PRESSAVG: 2385200 552.958 113.087 -105.682 113.087 524.686 -92.2584 -85.0398 -86.5452 -1163.25 GPRESSAVG: 2385200 553.406 120.353 -105.931 111.575 524.797 -83.4285 -79.5317 -93.8423 -1159.13 ENERGY: 2385200 6458.4078 12242.5933 5086.6977 237.6747 -113952.2350 1505.0329 3.6382 0.0000 35157.4253 -53260.7650 308.0275 -88418.1903 -53075.5632 308.6905 -12552.5988 -176.1601 454827.1524 -28.5366 -26.9765 SMD 2385300 -16.7824 -6.52987 -17.8089 0 0 -231.391 PRESSURE: 2385300 -10764.4 19.2328 -220.228 19.2328 -11179.8 85.1658 -206.075 80.0608 -12245.5 GPRESSURE: 2385300 1330.46 152.166 -216.451 146.089 1219.09 -77.9929 -146.661 185.812 -120.637 PRESSAVG: 2385300 551.227 -40.0804 -116.071 -40.0804 570.776 -47.9763 -99.2989 -50.3363 -1174.57 GPRESSAVG: 2385300 548.409 -44.3549 -118.694 -40.2741 569.724 -47.0068 -93.9977 -46.3536 -1178.22 ENERGY: 2385300 6355.2729 12320.3905 5044.4112 248.1750 -114133.1968 1638.9145 3.5198 0.0000 35276.5843 -53245.9286 309.0715 -88522.5129 -53060.0511 308.6643 -11396.5874 809.6371 453259.2293 -17.5239 -20.0296 SMD 2385400 -16.4677 -6.29419 -17.9802 0 0 -172.231 PRESSURE: 2385400 -11736.5 201.79 -172.464 201.79 -11445.9 113.763 -157.791 127.011 -12841.6 GPRESSURE: 2385400 523.886 152.119 -153.504 267.317 694.679 -1.23358 -30.994 95.7175 -882.609 PRESSAVG: 2385400 486.418 0.875722 -124.049 0.875722 573.991 -99.4662 -109.544 -95.7403 -1081.46 GPRESSAVG: 2385400 491.78 4.93007 -119.177 -4.78909 565.579 -100.75 -116.264 -86.7415 -1083.89 ENERGY: 2385400 6413.9838 12292.1359 5039.1139 250.3306 -113833.3092 1408.1402 3.4870 0.0000 35184.4914 -53241.6264 308.2646 -88426.1178 -53062.1094 309.8416 -12008.0021 111.9851 454501.7071 -7.0180 -8.8446 SMD 2385500 -16.4957 -6.37641 -18.2851 0 0 -66.6767 PRESSURE: 2385500 -11361.9 -131.078 -51.3591 -131.078 -11649.9 235.114 -38.2257 256.962 -13150.3 GPRESSURE: 2385500 861.763 -70.219 -13.2886 -117.784 562.625 -33.4866 -3.71944 221.323 -765.229 PRESSAVG: 2385500 577.206 35.5308 -58.0855 35.5308 470.359 102.224 -43.9002 123.006 -1004.17 GPRESSAVG: 2385500 575.031 32.2099 -82.3255 39.6914 482.004 93.0747 -33.4249 118.489 -1002.73 ENERGY: 2385500 6424.5306 12210.5614 5021.1073 247.4888 -113511.8573 1223.1191 2.4762 0.0000 35253.2467 -53129.3272 308.8670 -88382.5739 -52945.7008 308.6143 -12054.0208 219.7196 455621.4393 14.4662 18.1025 SMD 2385600 -16.4398 -6.16844 -18.0522 0 0 -147.907 PRESSURE: 2385600 -11408 -15.7311 70.0435 -15.7311 -11854 244.989 88.5127 255.728 -13749.6 GPRESSURE: 2385600 682.583 12.1986 162.206 -145.794 383.288 53.6267 -48.9915 295.705 -1357.86 PRESSAVG: 2385600 653.267 -34.5959 -70.0469 -34.5959 532.858 8.98259 -54.3421 24.229 -1097.24 GPRESSAVG: 2385600 656.618 -39.9288 -59.3092 -32.8536 529.498 8.84361 -71.0966 34.9395 -1099.47 ENERGY: 2385600 6390.9333 12314.4565 5076.9884 242.3813 -113706.1029 1202.0512 2.4639 0.0000 35334.3379 -53142.4905 309.5775 -88476.8284 -52951.1257 309.5530 -12337.2012 -97.3300 454412.8522 29.6269 28.8833 SMD 2385700 -16.3031 -6.46592 -17.6177 0 0 -299.226 PRESSURE: 2385700 -12242.6 -119.63 -140.306 -119.63 -11504.7 38.2448 -114.789 51.7333 -13806.6 GPRESSURE: 2385700 400.205 -43.0023 -169.305 -223.528 834.35 140.377 -92.2644 87.893 -1785.89 PRESSAVG: 2385700 572.823 -32.8991 -141.726 -32.8991 573.897 69.5425 -120.91 77.8396 -1199.36 GPRESSAVG: 2385700 569.556 -29.9466 -140.291 -37.1065 568.529 84.3995 -118.959 68.4972 -1201.98 ENERGY: 2385700 6337.8852 12301.9766 5076.5678 255.2611 -113352.2388 1085.5952 3.0591 0.0000 35133.1577 -53158.7362 307.8149 -88291.8938 -52973.7627 309.1329 -12517.9733 -183.7794 455389.5240 -17.5454 -21.2969 SMD 2385800 -16.0296 -6.59851 -17.4609 0 0 -354.021 PRESSURE: 2385800 -11795.2 196.141 274.118 196.141 -11489.2 -177.795 305.554 -149.43 -13100.4 GPRESSURE: 2385800 614.692 218.888 108.615 8.3357 787.969 -134.069 223.339 -137.539 -967.59 PRESSAVG: 2385800 484.043 40.1122 -30.3603 40.1122 608.187 -30.7179 1.61715 -8.67025 -1102.95 GPRESSAVG: 2385800 480.689 31.7568 -34.8221 45.1573 611.033 -33.6658 3.46703 -0.475896 -1101.92 ENERGY: 2385800 6398.2462 12363.6049 5042.1792 262.1352 -113708.7545 1412.4699 5.4866 0.0000 35134.9015 -53089.7310 307.8302 -88224.6325 -52905.2533 309.0958 -12128.2429 145.0234 455248.7892 -3.5726 -3.3990 SMD 2385900 -16.2347 -6.6633 -17.7211 0 0 -263.992 PRESSURE: 2385900 -11832.5 132.203 498.496 132.203 -11344.6 182.719 527.92 205.599 -12832.2 GPRESSURE: 2385900 669.667 10.5424 150.258 -60.1877 727.052 -78.3517 132.624 48.5976 -949.119 PRESSAVG: 2385900 513.916 -14.3828 21.279 -14.3828 699.332 -39.8689 55.8555 -15.4634 -1194.33 GPRESSAVG: 2385900 518.9 -4.37885 29.8526 -18.7944 704.331 -39.7792 57.3207 -28.9618 -1190.02 ENERGY: 2385900 6481.8187 12299.9137 5100.0840 242.7257 -113474.4726 1132.7476 3.8465 0.0000 35163.6746 -53049.6618 308.0822 -88213.3365 -52867.7260 308.4957 -12003.0830 149.2001 455377.3762 6.3050 11.0695 SMD 2386000 -16.5278 -6.4233 -18.366 0 0 -40.3067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2386000 -11617.2 53.7351 74.777 53.7351 -11330.4 319.5 83.4635 337.886 -12906.7 GPRESSURE: 2386000 1042.14 -31.8439 -108.021 -27.1931 1248.66 -31.3898 -119.467 12.5595 -678.261 PRESSAVG: 2386000 506.733 121.867 73.438 121.867 724.281 24.2274 89.9912 45.7112 -1204.97 GPRESSAVG: 2386000 498.654 120.202 68.748 114.048 719.007 15.6946 100.509 51.2683 -1207.67 TIMING: 2386000 CPU: 25846.1, 0.0228656/step Wall: 25846.1, 0.0228656/step, 30.9511 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2386000 6475.3821 12208.2575 4981.3092 243.3589 -113808.2832 1462.6255 2.0285 0.0000 35380.7106 -53054.6110 309.9838 -88435.3216 -52874.4899 308.9005 -11951.4542 537.5137 454268.3010 8.6821 3.3320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2386000 WRITING COORDINATES TO DCD FILE AT STEP 2386000 WRITING COORDINATES TO RESTART FILE AT STEP 2386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2386000 FINISHED WRITING RESTART VELOCITIES SMD 2386100 -16.5497 -6.52461 -18.475 0 0 -2.76738 PRESSURE: 2386100 -11476.7 -43.8017 18.4983 -43.8017 -11096.6 384.286 35.1045 405.605 -13007.1 GPRESSURE: 2386100 983.53 140.246 1.46677 176.088 1223.95 129.167 155.168 134.789 -820.851 PRESSAVG: 2386100 554.234 44.9126 53.9016 44.9126 614.07 86.1709 68.4119 105.748 -1177.21 GPRESSAVG: 2386100 552.745 43.2432 49.9623 52.7529 611.813 85.3672 64.8716 113.963 -1174.99 ENERGY: 2386100 6319.2353 12296.9250 5037.2286 246.9831 -113693.6799 1384.1410 4.3189 0.0000 35328.3954 -53076.4524 309.5254 -88404.8479 -52884.5273 309.3606 -11860.1365 462.2094 455150.8241 -2.9688 -3.4783 SMD 2386200 -16.8496 -6.41807 -18.2482 0 0 -81.9066 PRESSURE: 2386200 -11550.2 55.7954 179.92 55.7954 -12296.1 387.859 201.897 402.158 -13885.6 GPRESSURE: 2386200 355.08 65.9195 -7.1134 -20.9439 -227.935 78.7151 253.148 60.3636 -1827.07 PRESSAVG: 2386200 642.662 6.74369 -2.0513 6.74369 575.81 33.0542 15.3088 52.9322 -1204.15 GPRESSAVG: 2386200 642.628 0.795892 6.24117 11.231 577.024 37.1055 15.7402 54.6543 -1208.18 ENERGY: 2386200 6441.8714 12206.9497 5064.6424 241.4842 -113325.6045 948.2255 3.6134 0.0000 35357.1754 -53061.6425 309.7776 -88418.8179 -52872.0764 309.8485 -12577.2920 -566.6425 455603.5690 4.7747 3.8226 SMD 2386300 -16.8093 -6.23112 -17.8443 0 0 -222.573 PRESSURE: 2386300 -11818.9 149.347 -233.463 149.347 -11725.5 190.579 -213.45 208.1 -13666.9 GPRESSURE: 2386300 446.131 -27.8215 -83.1195 -151.942 440.83 -79.0508 -57.9891 -39.3051 -1678.19 PRESSAVG: 2386300 689.816 -94.392 44.3099 -94.392 566.081 57.5286 65.2342 71.592 -1262.18 GPRESSAVG: 2386300 690.321 -78.0562 42.6483 -98.3941 562.689 58.6326 73.3067 67.8971 -1255.04 ENERGY: 2386300 6388.9725 12298.9182 4976.0243 253.8835 -113547.8746 1091.0206 2.8400 0.0000 35425.7621 -53110.4536 310.3785 -88536.2157 -52922.9230 309.9070 -12403.7490 -263.7440 455399.8643 -2.0939 -0.6752 SMD 2386400 -16.9884 -6.47222 -17.5437 0 0 -327.366 PRESSURE: 2386400 -11470 -343.631 -304.658 -343.631 -11422.6 268.264 -278.085 284.024 -12797.7 GPRESSURE: 2386400 541.071 -240.492 -178.082 -291.284 716.87 47.8492 -42.9574 106.266 -966.554 PRESSAVG: 2386400 537.617 32.1734 162.699 32.1734 522.369 90.0355 184.709 106.303 -1184.49 GPRESSAVG: 2386400 539.149 27.3965 163.562 24.7729 533.111 91.295 173.543 106.162 -1188.71 ENERGY: 2386400 6414.2889 12363.4145 5037.0407 240.4940 -113449.8747 1142.9503 3.2120 0.0000 35242.5654 -53005.9089 308.7734 -88248.4744 -52819.3676 308.9801 -11896.7611 97.1289 456154.4326 -41.5023 -38.8167 SMD 2386500 -17.1704 -6.18873 -17.9521 0 0 -185.833 PRESSURE: 2386500 -11412.3 -477.724 -412.796 -477.724 -11722.2 -5.75759 -386.345 3.85592 -13376.4 GPRESSURE: 2386500 643.72 -267.659 -289.391 -291.487 437.928 -91.6159 -224.329 -109.235 -1303.02 PRESSAVG: 2386500 565.611 -85.0148 32.2802 -85.0148 663.079 121.009 59.6976 137.338 -1214.24 GPRESSAVG: 2386500 568.036 -86.1162 35.9218 -72.6222 655.566 126.226 55.0235 140.642 -1210.96 ENERGY: 2386500 6387.5226 12300.8525 5050.5323 253.6870 -113799.7289 1344.7737 3.0078 0.0000 35437.6714 -53021.6815 310.4828 -88459.3529 -52828.3267 309.6460 -12170.2990 -73.7894 455594.4719 4.8170 4.2151 SMD 2386600 -17.5529 -6.42037 -18.5681 0 -0 27.8133 PRESSURE: 2386600 -11654.3 -225.028 -134.505 -225.028 -11409.7 250.427 -117.098 262.822 -13675.8 GPRESSURE: 2386600 620.4 -229.046 -12.7752 -11.6709 518.721 113.128 18.9489 139.061 -1348.36 PRESSAVG: 2386600 602.988 -17.7479 -12.0481 -17.7479 653.22 194.312 9.47203 205.2 -1256.86 GPRESSAVG: 2386600 601.668 -22.457 -14.1559 -18.7436 655.096 188.524 12.4582 192.391 -1255.41 ENERGY: 2386600 6385.5442 12369.1319 5058.4263 250.1842 -113522.1625 1323.1073 2.9124 0.0000 35106.4918 -53026.3644 307.5812 -88132.8562 -52839.4672 309.4971 -12246.6136 -69.7457 455623.9382 -0.2167 0.4502 SMD 2386700 -17.4641 -6.10262 -18.5792 0 -0 31.3393 PRESSURE: 2386700 -11198.8 -32.0369 -333.934 -32.0369 -11477.6 266.228 -320.399 271.4 -13459.5 GPRESSURE: 2386700 975.662 -48.8625 -7.71176 -67.2391 737.617 154.266 83.9192 173.981 -1086.96 PRESSAVG: 2386700 669.655 -29.5438 -39.3084 -29.5438 603.371 60.7077 -24.1767 65.2704 -1268.71 GPRESSAVG: 2386700 677.653 -30.2824 -38.6051 -37.5183 606.072 60.0637 -0.887203 74.655 -1276.54 ENERGY: 2386700 6443.5462 12399.5274 5010.0494 267.3420 -113385.4322 1274.5789 2.4984 0.0000 34921.9390 -53065.9509 305.9643 -87987.8898 -52884.6612 309.0409 -12045.2896 208.7735 456074.7515 1.4389 2.3956 SMD 2386800 -17.194 -5.80302 -18.3513 0 0 -48.1695 PRESSURE: 2386800 -11393 -197.794 449.395 -197.794 -11685.8 144.03 467.876 142.021 -13582.4 GPRESSURE: 2386800 927.651 -143.024 422.519 -300.757 662.12 37.6957 280.407 -149.03 -1367.44 PRESSAVG: 2386800 767.373 -16.1322 110.781 -16.1322 522.823 175.249 125.903 175.634 -1278.79 GPRESSAVG: 2386800 761.857 -14.7599 108.054 -19.5524 518.002 172.754 101.937 173.608 -1278.12 ENERGY: 2386800 6427.0911 12339.4980 5020.0855 249.3004 -113716.8374 1409.1786 2.5861 0.0000 35210.8104 -53058.2874 308.4952 -88269.0978 -52878.1346 308.9945 -12220.4013 74.1114 456192.0982 3.8034 0.5799 SMD 2386900 -17.2096 -6.02875 -17.9128 0 0 -200.854 PRESSURE: 2386900 -11692.7 141.803 82.6484 141.803 -11813.3 224.996 101.306 240.476 -13793.5 GPRESSURE: 2386900 648.268 31.5186 152.683 -149.918 639.201 35.3473 -53.6336 -10.0436 -1443.02 PRESSAVG: 2386900 785.839 -69.4422 25.5277 -69.4422 657.634 70.6338 44.0298 80.6478 -1408.56 GPRESSAVG: 2386900 790.699 -77.9795 27.7344 -59.2341 663.779 71.5615 40.2183 77.218 -1413.18 ENERGY: 2386900 6484.7953 12327.3986 5036.7964 249.9805 -113506.9318 1358.1232 2.0835 0.0000 35013.2277 -53034.5265 306.7641 -88047.7543 -52850.0953 309.3707 -12433.1292 -51.8494 456475.1641 11.6363 13.7653 SMD 2387000 -17.5176 -5.86912 -17.7082 0 0 -272.277 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2387000 -11187.7 1.92621 -167.113 1.92621 -11256 329.093 -147.776 339.942 -13236.8 GPRESSURE: 2387000 1003.48 -96.5152 -146.388 -15.5767 838.138 -45.5536 -206.201 100.471 -1164.89 PRESSAVG: 2387000 715.372 -79.6374 73.9918 -79.6374 689.561 101.326 96.8906 116.217 -1351.18 GPRESSAVG: 2387000 703.76 -71.9779 75.7535 -80.1034 683.405 115.65 97.9453 114.896 -1344.73 TIMING: 2387000 CPU: 25869.1, 0.0229608/step Wall: 25869.1, 0.0229608/step, 31.0736 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2387000 6425.0242 12200.2021 5040.7915 247.8299 -113679.1993 1415.9157 2.2906 0.0000 35284.3484 -53062.7970 309.1395 -88347.1454 -52877.6883 309.0755 -11893.4861 225.5759 455482.3703 17.9180 14.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2387000 WRITING COORDINATES TO DCD FILE AT STEP 2387000 WRITING COORDINATES TO RESTART FILE AT STEP 2387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2387000 FINISHED WRITING RESTART VELOCITIES SMD 2387100 -17.5509 -5.72245 -18.1433 0 0 -121.479 PRESSURE: 2387100 -10844 -136.561 -125.447 -136.561 -11597.9 250.367 -106.93 261.706 -13431 GPRESSURE: 2387100 991.743 -172.874 16.1386 -113.894 358.937 -9.30372 -73.4678 2.50892 -1226.53 PRESSAVG: 2387100 811.479 -22.1331 38.5386 -22.1331 515.872 114.565 57.1188 126.24 -1385.5 GPRESSAVG: 2387100 813.84 -13.1768 32.9039 -25.4194 516.505 104.755 67.8742 129.587 -1391.52 ENERGY: 2387100 6413.3230 12265.0409 5117.6112 231.1335 -113667.3999 1471.7364 2.3451 0.0000 35107.3917 -53058.8181 307.5891 -88166.2097 -52872.4600 309.4083 -11957.6589 41.3831 454539.3884 -19.3827 -20.3919 SMD 2387200 -17.3406 -5.563 -18.5775 0 -0 29.0133 PRESSURE: 2387200 -11995.7 40.7529 108.753 40.7529 -12164.7 222.706 120.522 234.117 -13764.6 GPRESSURE: 2387200 36.9289 93.5134 -20.8602 15.7639 -135.861 -1.66424 -127.864 -94.0171 -1748.27 PRESSAVG: 2387200 798.143 -20.5012 7.9313 -20.5012 625.502 136.684 24.6812 148.546 -1386.22 GPRESSAVG: 2387200 807.741 -20.4006 14.2931 -21.7022 631.578 132.533 16.3851 147.457 -1382.42 ENERGY: 2387200 6393.1149 12321.9870 5127.7984 270.7188 -113333.0064 1027.0284 1.4961 0.0000 35123.3202 -53067.5425 307.7287 -88190.8628 -52878.5166 308.9461 -12641.6520 -615.7356 456192.9479 12.4752 18.9660 LDB: ============= START OF LOAD BALANCING ============== 25881.2 LDB: ============== END OF LOAD BALANCING =============== 25881.2 SMD 2387300 -16.9945 -6.19337 -18.4568 0 0 -13.2751 PRESSURE: 2387300 -10890.1 4.04766 452.824 4.04766 -11714.1 202.938 471.101 209.304 -13804.5 GPRESSURE: 2387300 864.616 10.8092 174.848 -278.387 390.32 148.479 334.952 -2.72239 -1508.13 PRESSAVG: 2387300 721.202 10.905 80.2679 10.905 610.794 66.9131 92.8269 76.9587 -1279.83 GPRESSAVG: 2387300 711.789 1.83438 78.4045 12.866 617.812 74.0619 92.1973 69.2059 -1280.96 ENERGY: 2387300 6324.5573 12183.2034 5092.2493 268.9860 -113247.6548 965.4566 2.6666 0.0000 35325.9610 -53084.5746 309.5041 -88410.5356 -52894.8533 309.2322 -12136.2455 -84.3994 455604.1778 17.3879 16.2139 LDB: ============= START OF LOAD BALANCING ============== 25883.5 LDB: TIME 25883.5 LOAD: AVG 1.50837 MAX 1.54041 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2274 LDB: TIME 25883.5 LOAD: AVG 1.50837 MAX 1.54041 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2274 LDB: ============== END OF LOAD BALANCING =============== 25883.5 SMD 2387400 -16.9575 -6.27923 -18.2332 0 0 -91.2874 PRESSURE: 2387400 -11161.1 -82.5638 -202.807 -82.5638 -12055.9 -205.496 -186.228 -200.111 -12740.3 GPRESSURE: 2387400 1281.91 13.4959 -183.336 5.96055 401.703 -95.6651 -88.1205 -82.4481 -519.485 PRESSAVG: 2387400 672.071 46.346 31.9266 46.346 506.387 -65.9987 51.8482 -58.8448 -1207.13 GPRESSAVG: 2387400 670.347 50.183 35.1895 50.5421 502.386 -73.1956 52.2274 -48.9016 -1201.22 ENERGY: 2387400 6354.9949 12243.7946 5070.1270 243.7364 -113770.9195 1472.7970 2.1600 0.0000 35228.8953 -53154.4142 308.6537 -88383.3096 -52963.1784 308.3317 -11985.7580 388.0419 455078.0501 -9.5562 -9.4958 SMD 2387500 -17.4545 -5.80048 -18.0513 0 0 -154.824 PRESSURE: 2387500 -11622.2 -89.4006 -122.64 -89.4006 -11779.2 -271.336 -103.851 -272.191 -13061.6 GPRESSURE: 2387500 691.311 222.08 -0.471011 88.4885 509.517 -342.548 20.659 -363.565 -1112.26 PRESSAVG: 2387500 644.803 -134.408 55.0249 -134.408 425.32 -5.46743 72.7422 -3.4268 -1068.79 GPRESSAVG: 2387500 652.502 -139.327 54.2975 -127.343 422.72 -1.53902 80.4682 -5.05883 -1067.73 ENERGY: 2387500 6378.0120 12146.5948 5027.1951 259.6947 -113341.0179 1151.2502 2.1504 0.0000 35270.2555 -53105.8653 309.0160 -88376.1208 -52914.5822 309.3694 -12154.3205 29.5232 456072.6287 0.4443 2.4970 SMD 2387600 -17.5521 -6.19186 -17.8588 0 0 -222.064 PRESSURE: 2387600 -11416.8 -299.99 -160.475 -299.99 -11876.7 -40.0253 -137.143 -37.3784 -13863.1 GPRESSURE: 2387600 495.593 -153.036 -10.0143 -151.935 512.762 -127.767 -162.685 -103.368 -1449.65 PRESSAVG: 2387600 653.581 -40.1301 96.743 -40.1301 591.323 -53.0151 118.397 -52.2511 -1138.52 GPRESSAVG: 2387600 659.324 -31.6126 103.307 -44.929 584.767 -67.1662 105.363 -51.353 -1145.92 ENERGY: 2387600 6387.0637 12275.7918 5075.7053 243.1863 -113494.2992 1132.3138 2.4482 0.0000 35263.8460 -53113.9442 308.9599 -88377.7902 -52927.6925 309.5640 -12385.5439 -147.0992 455450.3112 35.4629 32.7242 SMD 2387700 -17.3082 -6.14347 -17.9127 0 0 -203.672 PRESSURE: 2387700 -11288.7 -461.932 -357.196 -461.932 -11571.4 -15.8298 -343.168 -3.28156 -13663.6 GPRESSURE: 2387700 731.938 -406.584 -165.857 -193.697 426.23 4.68787 -309.66 -24.3338 -1301.95 PRESSAVG: 2387700 707.028 -46.2872 -89.9319 -46.2872 449.779 -98.9926 -74.2911 -90.5397 -1108.57 GPRESSAVG: 2387700 708.116 -50.0732 -100.11 -51.4688 446.129 -88.5037 -64.4692 -85.0548 -1107.98 ENERGY: 2387700 6330.7564 12108.8071 5052.0978 284.2794 -113392.5801 1108.6249 1.7447 0.0000 35357.6430 -53148.6268 309.7817 -88506.2698 -52960.0661 309.5913 -12174.5724 -47.9275 454736.0861 16.0801 15.4230 SMD 2387800 -17.3177 -6.07308 -18.4301 0 0 -24.2886 PRESSURE: 2387800 -11335 -53.4425 -110.758 -53.4425 -11095.6 -13.6619 -106.377 -8.37694 -12470.9 GPRESSURE: 2387800 930.844 147.851 98.0926 251.564 1006.7 42.7749 121.97 -87.8611 -538.175 PRESSAVG: 2387800 562.21 -61.5111 -3.92017 -61.5111 585.285 -14.077 5.74031 -2.98429 -1176.27 GPRESSAVG: 2387800 557.941 -71.0221 0.866121 -57.627 594.273 -4.39436 3.42422 -6.60203 -1167.41 ENERGY: 2387800 6309.5939 12273.5765 5016.7612 254.5118 -113612.5440 1496.1173 1.8582 0.0000 35196.8170 -53063.3081 308.3726 -88260.1251 -52879.4864 308.7124 -11633.8221 466.4577 454498.9585 -9.5919 -5.0648 SMD 2387900 -17.568 -5.64199 -19.0222 0 -0 181.078 PRESSURE: 2387900 -11553.8 -214.64 -167.369 -214.64 -11586.8 -315.709 -162.138 -320.584 -13585.1 GPRESSURE: 2387900 610.572 76.7549 -5.57395 -98.7228 662.772 -283.594 -13.1376 -452.837 -1364.09 PRESSAVG: 2387900 644.828 -99.5742 10.8642 -99.5742 473.528 -152.794 16.2122 -153.242 -1191.08 GPRESSAVG: 2387900 637.904 -85.0515 8.63194 -105.216 474.965 -153.501 29.5482 -160.44 -1195.65 ENERGY: 2387900 6372.3242 12269.0773 5032.7686 235.2588 -113411.8237 1187.7487 1.8926 0.0000 35171.8523 -53140.9012 308.1539 -88312.7535 -52951.7501 309.1790 -12241.8900 -30.2490 456243.8628 -24.2403 -27.5948 SMD 2388000 -17.6236 -5.02655 -18.9856 0 -0 168.012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2388000 -11353.2 -361.286 4.41727 -361.286 -11829.6 245.117 3.67315 237.887 -13168.8 GPRESSURE: 2388000 551.085 -218.746 146.57 -81.7768 671.328 204.099 120.817 36.9377 -963.757 PRESSAVG: 2388000 519.165 -88.966 89.5919 -88.966 586.682 -65.9833 90.7503 -73.0264 -1103.69 GPRESSAVG: 2388000 518.579 -96.0766 88.5123 -94.8571 585.353 -69.87 86.3694 -70.4024 -1103.96 TIMING: 2388000 CPU: 25891.9, 0.0228956/step Wall: 25891.9, 0.0228956/step, 30.979 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2388000 6319.5684 12359.4391 5017.6906 271.1022 -113363.9684 1193.9717 1.8397 0.0000 34980.2766 -53220.0800 306.4754 -88200.3567 -53035.7806 308.7274 -12117.2155 86.2183 455001.5338 0.7188 -0.0087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2388000 WRITING COORDINATES TO DCD FILE AT STEP 2388000 WRITING COORDINATES TO RESTART FILE AT STEP 2388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2388000 FINISHED WRITING RESTART VELOCITIES SMD 2388100 -18.0642 -5.12145 -18.8334 0 -0 114.791 PRESSURE: 2388100 -12272 -133.827 -246.347 -133.827 -11714.2 -381.11 -247.63 -397.852 -13411 GPRESSURE: 2388100 74.7808 106.126 -163.995 -57.2921 524.295 -186.904 -132.006 -249.564 -1275.53 PRESSAVG: 2388100 488.618 51.124 62.3896 51.124 608.594 -105.837 61.8758 -119.717 -1075.8 GPRESSAVG: 2388100 491.809 51.4524 66.0516 66.4629 612.967 -114.416 59.6194 -115.415 -1084.38 ENERGY: 2388100 6371.3369 12304.8146 5013.2809 229.2398 -113424.6485 1046.1563 2.0149 0.0000 35295.2372 -53162.5679 309.2349 -88457.8051 -52975.8157 308.3954 -12465.7517 -225.4852 454641.3573 7.1388 6.7998 SMD 2388200 -17.8819 -5.1449 -18.4864 0 0 -6.13071 PRESSURE: 2388200 -11750.6 -217.522 -203.004 -217.522 -11530.2 -409.236 -200.138 -421.312 -13295.3 GPRESSURE: 2388200 501.935 -74.1815 -92.8589 -56.1311 530.339 -174.688 -96.506 -196.285 -1214.28 PRESSAVG: 2388200 540.473 8.0321 -29.1197 8.0321 622.211 -133.056 -31.4099 -147.578 -1082.58 GPRESSAVG: 2388200 537.359 10.4634 -27.5003 3.82125 611.977 -134.563 -28.0369 -145.962 -1077.01 ENERGY: 2388200 6347.1065 12354.5418 5018.0115 265.3341 -113393.6862 1016.0029 1.4935 0.0000 35193.5243 -53197.6717 308.3438 -88391.1960 -53011.9225 309.5471 -12192.0519 -60.6689 454831.9302 26.6997 24.1077 SMD 2388300 -17.5772 -5.14358 -18.3415 0 0 -56.7874 PRESSURE: 2388300 -11336.7 -57.9091 -354.693 -57.9091 -11563.8 63.7194 -347.714 55.9845 -13096.1 GPRESSURE: 2388300 1029.97 -85.6032 -178.057 -58.5076 772.906 129.928 -384.541 107.471 -961.939 PRESSAVG: 2388300 594.498 39.8762 -160.035 39.8762 536.546 -137.574 -155.228 -147.996 -1145.31 GPRESSAVG: 2388300 596.403 37.0216 -163.242 26.6029 540.071 -131.997 -162.974 -149.992 -1150.53 ENERGY: 2388300 6299.2541 12202.5502 5026.5769 247.5756 -113573.2605 1371.7684 0.7902 0.0000 35244.9249 -53179.8201 308.7941 -88424.7450 -52990.5097 308.0610 -11998.8350 280.3123 454649.5191 -4.7538 -4.6865 SMD 2388400 -17.528 -5.34382 -18.5237 0 -0 6.14602 PRESSURE: 2388400 -11713.1 16.4924 -437.886 16.4924 -11555.7 -282.153 -432.033 -287.423 -13421.4 GPRESSURE: 2388400 314.899 -190.397 -208.617 171.131 366.903 -283.949 -140.316 -269.086 -1195.52 PRESSAVG: 2388400 531.989 23.0642 -121.301 23.0642 717.458 -166.543 -115.006 -170.527 -1239.71 GPRESSAVG: 2388400 535.291 18.2166 -119.21 39.4554 719.777 -162.987 -110.818 -168.079 -1236.41 ENERGY: 2388400 6444.2885 12281.0344 4976.2518 255.6702 -113822.9253 1334.8467 0.8415 0.0000 35313.8306 -53216.1616 309.3978 -88529.9922 -53027.6976 309.4613 -12230.0547 -171.2390 456059.2282 3.2441 6.2177 SMD 2388500 -17.0137 -5.66659 -18.4866 0 0 -7.08435 PRESSURE: 2388500 -11584 349.562 -43.0967 349.562 -11683.3 -53.9996 -45.0342 -53.2911 -13819.8 GPRESSURE: 2388500 396.822 56.1492 102.026 65.4739 96.9573 -30.5902 11.6807 -109.234 -1660.2 PRESSAVG: 2388500 573.594 -33.5641 -144.55 -33.5641 536.736 -124.041 -141.671 -130.756 -1067.04 GPRESSAVG: 2388500 570.58 -25.5407 -152.21 -41.5921 535.258 -127.131 -137.754 -116.687 -1063.62 ENERGY: 2388500 6331.2093 12275.2294 5028.8372 251.7295 -113415.6457 1083.9598 0.7772 0.0000 35220.7549 -53223.1484 308.5823 -88443.9033 -53033.8894 309.0299 -12362.3753 -388.8077 455620.2204 14.4316 14.0740 SMD 2388600 -16.643 -5.78472 -17.9933 0 0 -178.807 PRESSURE: 2388600 -11799.9 -277.792 -247.363 -277.792 -11636 74.4534 -244.894 68.1566 -13489.8 GPRESSURE: 2388600 665.039 -177.373 -332.848 -338.999 721.936 28.1172 -81.5483 -37.6539 -1202.74 PRESSAVG: 2388600 574.455 -113.398 -45.3417 -113.398 635.908 -7.3575 -46.2794 -11.8693 -1209.84 GPRESSAVG: 2388600 571.615 -117.74 -42.0154 -103.77 641.549 4.6008 -38.5298 -32.248 -1204.49 ENERGY: 2388600 6372.7667 12378.4628 4993.4319 239.5825 -113775.4951 1340.5313 1.3030 0.0000 35201.5087 -53247.9082 308.4137 -88449.4168 -53060.0874 308.7738 -12308.5495 61.4119 454169.0899 0.1740 2.8913 SMD 2388700 -16.8772 -6.04947 -17.9782 0 0 -184.413 PRESSURE: 2388700 -11271.2 -124.087 -2.52485 -124.087 -11736.9 -168.922 4.641 -172.184 -12710.4 GPRESSURE: 2388700 1067.22 -0.211699 45.5829 -58.292 679.914 -121.948 283.898 100.587 -661.214 PRESSAVG: 2388700 474.957 -136.96 -52.7572 -136.96 566.394 -60.4495 -45.6096 -65.2773 -1090.11 GPRESSAVG: 2388700 476.483 -136.361 -53.6208 -144.452 567.721 -67.1361 -52.0676 -62.3704 -1098.04 ENERGY: 2388700 6446.7542 12319.3078 5111.0988 245.3485 -113616.8653 1156.2738 0.8262 0.0000 35027.3299 -53309.9261 306.8877 -88337.2560 -53126.0663 308.9102 -11906.1580 361.9720 454607.6641 -16.2516 -17.9444 SMD 2388800 -17.4416 -5.91905 -18.3597 0 0 -52.2148 PRESSURE: 2388800 -12313.1 -546.322 128.62 -546.322 -11935.1 -460.779 132.12 -454.699 -13743.6 GPRESSURE: 2388800 -46.0153 -269.879 57.7729 -290.228 375.04 -127.563 58.5402 -353.897 -1386.32 PRESSAVG: 2388800 438.482 -110.163 -82.557 -110.163 617.61 -43.8361 -78.0682 -44.7661 -927.214 GPRESSAVG: 2388800 443.731 -105.817 -69.6549 -115.679 609.778 -45.0939 -85.6445 -39.1041 -927.551 ENERGY: 2388800 6457.9802 12296.4538 4987.1837 250.8262 -113510.6768 1103.5258 0.2804 0.0000 35132.2092 -53282.2174 307.8066 -88414.4266 -53095.4254 309.0439 -12663.9410 -352.4326 455380.3738 42.9594 41.9861 SMD 2388900 -17.7799 -5.77226 -18.1766 0 0 -116.178 PRESSURE: 2388900 -11821.6 -228.883 385.827 -228.883 -11070.8 -84.8178 385.505 -82.164 -13140.4 GPRESSURE: 2388900 558.951 -264.401 168.269 -196.666 1336.54 -187.303 256.275 76.6839 -751.822 PRESSAVG: 2388900 402.548 -110.195 11.6971 -110.195 698.272 48.2136 12.6323 51.7165 -1050.77 GPRESSAVG: 2388900 400.291 -115.612 0.459916 -100.287 697.049 50.6766 10.1425 39.5679 -1053.28 ENERGY: 2388900 6388.9943 12325.4025 4990.6735 267.8761 -113574.7234 1135.0236 0.9046 0.0000 35199.4335 -53266.4154 308.3955 -88465.8489 -53084.5957 308.7427 -12010.9549 381.2225 454345.6738 16.6825 14.6862 SMD 2389000 -18.1215 -5.92591 -18.3605 0 0 -52.6295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2389000 -12153.3 -99.7302 458.344 -99.7302 -11526.9 -410.548 457.967 -413.415 -13432.9 GPRESSURE: 2389000 443.712 -32.4132 53.9095 66.1959 716.824 -460.483 93.1076 -214.077 -1206.24 PRESSAVG: 2389000 447.01 -141.286 22.7904 -141.286 728.863 -78.5277 23.5193 -80.0889 -1144.98 GPRESSAVG: 2389000 443.966 -136.18 19.7226 -155.305 729.006 -84.6603 24.4179 -80.3499 -1138.25 TIMING: 2389000 CPU: 25914.8, 0.0228751/step Wall: 25914.8, 0.0228751/step, 30.945 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2389000 6348.4207 12309.6800 5004.2402 265.0268 -113564.6847 1168.1046 0.6861 0.0000 35325.2540 -53143.2724 309.4979 -88468.5264 -52954.0037 309.7702 -12371.0048 -15.2337 453444.4326 10.2965 11.5729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2389000 WRITING COORDINATES TO DCD FILE AT STEP 2389000 WRITING COORDINATES TO RESTART FILE AT STEP 2389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2389000 FINISHED WRITING RESTART VELOCITIES SMD 2389100 -17.9267 -4.88529 -18.2452 0 0 -93.046 PRESSURE: 2389100 -11924.5 -311.848 148.25 -311.848 -11634 -121.809 141.879 -128.878 -13389.9 GPRESSURE: 2389100 502.667 -54.2211 13.8275 -201.888 381.181 -256.68 -92.0276 -256.696 -1209.43 PRESSAVG: 2389100 388.628 -168.793 25.1643 -168.793 647.801 -96.6918 23.3185 -102.049 -1165.38 GPRESSAVG: 2389100 389.923 -169.059 31.6176 -159.56 644.81 -100.915 26.2698 -89.1639 -1169.73 ENERGY: 2389100 6396.1920 12378.4854 5053.5694 247.8912 -113387.2631 917.5014 1.1431 0.0000 35331.9169 -53060.5637 309.5563 -88392.4806 -52866.0708 309.9150 -12316.1739 -108.5262 454302.4144 -42.9848 -45.0003 SMD 2389200 -17.6268 -4.65358 -18.672 0 -0 54.8763 PRESSURE: 2389200 -11956.5 -336.85 425.277 -336.85 -10976 -3.32597 416.608 -13.6761 -13090.8 GPRESSURE: 2389200 516.365 -26.1617 169.676 -91.0926 967.867 -3.29456 126.88 -231.066 -1033.49 PRESSAVG: 2389200 423.142 -154.236 40.1982 -154.236 633.015 -145.868 40.345 -163.642 -1040.48 GPRESSAVG: 2389200 423.779 -154.925 46.6588 -147.822 634.393 -141.024 41.4265 -174.76 -1039.14 ENERGY: 2389200 6464.2188 12311.7306 5064.7748 238.5848 -113265.4767 977.1822 0.8985 0.0000 35212.6988 -52995.3883 308.5118 -88208.0871 -52813.8228 309.6695 -12007.7649 150.2483 455265.1163 5.2252 6.3425 SMD 2389300 -18.1435 -5.05101 -19.3001 0 -0 272.731 PRESSURE: 2389300 -12029.6 -165.898 378.463 -165.898 -11335.6 147.303 386.337 125.604 -13139.9 GPRESSURE: 2389300 340.667 20.9517 193.207 -52.9773 489.429 145.487 402.951 4.66455 -1151.88 PRESSAVG: 2389300 407.447 -141.804 55.1447 -141.804 655.671 -76.3531 45.621 -85.8621 -1076.46 GPRESSAVG: 2389300 405.858 -145.751 34.1585 -148.211 654.076 -83.302 48.5359 -92.9494 -1080.17 ENERGY: 2389300 6440.1710 12333.3241 5027.3833 259.7007 -113202.1155 1054.8524 1.3989 0.0000 35115.0597 -52970.2253 307.6563 -88085.2850 -52785.2536 308.7302 -12168.3456 -107.2617 455856.6486 -4.4463 -6.7444 SMD 2389400 -17.9044 -5.25229 -19.1971 0 -0 236.627 PRESSURE: 2389400 -11947.5 -115.312 163.369 -115.312 -11075.2 -208.596 156.758 -215.082 -12771.5 GPRESSURE: 2389400 307.436 119.236 182.088 15.3691 814.719 -100.239 -11.8123 -81.8557 -866.539 PRESSAVG: 2389400 394.146 -66.7647 79.8379 -66.7647 726.171 -122.214 90.4338 -144.161 -1028.88 GPRESSAVG: 2389400 394.67 -64.6662 94.2141 -63.0826 732.253 -117.764 87.8117 -134.238 -1028.78 ENERGY: 2389400 6393.9414 12244.8430 5087.8276 247.7179 -113555.2626 1271.6964 0.9096 0.0000 35241.8808 -53066.4459 308.7674 -88308.3267 -52879.6581 309.0782 -11931.3779 85.2052 455692.5616 30.4795 32.7143 SMD 2389500 -17.2326 -5.28539 -18.4765 0 0 -14.0797 PRESSURE: 2389500 -11817.3 -377.863 321.709 -377.863 -11564.1 -91.0421 324.396 -84.5375 -12407.4 GPRESSURE: 2389500 594.607 -169.916 430.128 -273.156 679.074 -202.217 474.084 -240.22 -646.353 PRESSAVG: 2389500 453.96 -84.2829 113.188 -84.2829 650.282 -110.254 113.665 -108.917 -1167.7 GPRESSAVG: 2389500 460.119 -88.6106 104.065 -81.7511 647.389 -107.479 121.589 -108.284 -1171.67 ENERGY: 2389500 6418.9288 12275.2575 5002.0630 264.4021 -113539.2662 1224.9288 0.8314 0.0000 35493.9775 -52858.8770 310.9762 -88352.8545 -52669.3265 309.8660 -11929.5956 209.1094 455917.2079 -21.1524 -21.3870 SMD 2389600 -17.0504 -5.75805 -18.0961 0 0 -146.56 PRESSURE: 2389600 -12002.8 -460.002 65.9557 -460.002 -11085.4 64.5995 72.4359 61.8345 -13182.4 GPRESSURE: 2389600 435.121 -264.699 232.922 -18.0248 942.52 -127.276 187.29 -58.0632 -1236.49 PRESSAVG: 2389600 522.24 -45.8933 142.582 -45.8933 642.735 39.9011 147.174 40.0796 -1153.26 GPRESSAVG: 2389600 521.703 -42.629 157.948 -51.7291 639.806 32.9859 136.754 40.1242 -1150.58 ENERGY: 2389600 6392.8552 12268.4180 5004.0534 269.0365 -113349.3649 1280.2175 1.6326 0.0000 35370.8749 -52762.2767 309.8976 -88133.1517 -52578.3021 311.0109 -12090.2034 47.0489 455727.1795 3.9058 3.6417 SMD 2389700 -17.3776 -6.14617 -18.087 0 0 -150.091 PRESSURE: 2389700 -11218.7 -113.855 -409.986 -113.855 -11332.8 -180.979 -398.958 -193.647 -13270.2 GPRESSURE: 2389700 749.598 70.2773 -151.779 28.2304 804.026 -275.968 -48.1519 -142.002 -1274.69 PRESSAVG: 2389700 560.284 -27.6033 114.694 -27.6033 583.832 -48.4762 120.919 -54.7828 -1032.62 GPRESSAVG: 2389700 562.614 -25.3508 108.597 -30.6044 589.384 -44.4609 126.53 -57.0772 -1030.9 ENERGY: 2389700 6469.6751 12299.9559 4984.0790 244.5231 -113544.4429 1248.0172 2.4375 0.0000 35575.8519 -52719.9033 311.6935 -88295.7552 -52535.2539 310.5949 -11940.5385 92.9768 455695.7515 37.1653 40.3663 SMD 2389800 -16.9672 -6.17135 -18.2043 0 0 -109.666 PRESSURE: 2389800 -11832.1 -301.335 -215.953 -301.335 -11754.2 340.237 -199.634 319.384 -13317.1 GPRESSURE: 2389800 573.106 -185.14 -90.6877 -341.082 582.226 240.636 112.705 166.215 -1098.23 PRESSAVG: 2389800 603.489 -123.767 84.6292 -123.767 694.422 -48.2329 100.175 -70.1576 -1238.61 GPRESSAVG: 2389800 605.394 -126.025 83.7184 -122.787 693.577 -45.2824 101.667 -67.3477 -1238.07 ENERGY: 2389800 6467.8457 12275.8972 5048.0240 256.5201 -113590.1719 1342.0587 3.1425 0.0000 35378.1305 -52818.5532 309.9612 -88196.6837 -52636.1274 311.3130 -12301.1299 19.0324 456012.3837 19.7679 20.2989 SMD 2389900 -17.5519 -5.58651 -18.4044 0 0 -40.5052 PRESSURE: 2389900 -11696.6 -69.0184 -47.3898 -69.0184 -11918 -77.9705 -34.4291 -98.6666 -13180.5 GPRESSURE: 2389900 705.931 -291.396 -121.441 -274.84 572.204 -13.3918 -10.9374 -78.4057 -903.752 PRESSAVG: 2389900 537.6 -164.196 67.6949 -164.196 512.881 -69.3373 85.025 -87.2958 -1146.26 GPRESSAVG: 2389900 532.225 -156.588 58.1142 -160.645 510.905 -70.2142 84.2808 -89.7607 -1146.62 ENERGY: 2389900 6482.8145 12387.7270 5107.1615 246.2666 -113587.5626 1153.2677 2.2408 0.0000 35487.0712 -52721.0134 310.9156 -88208.0846 -52541.1120 311.2486 -12265.0541 124.7944 455354.3140 -31.9278 -34.4965 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2390000 -17.8402 -5.34409 -18.3849 0 0 -47.6268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2390000 WRITING COORDINATES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2390000 -11918.6 -151.3 70.6609 -151.3 -11972.2 -338.887 87.0488 -345.01 -13440.1 GPRESSURE: 2390000 482.121 -254.818 41.7157 -115.041 75.2578 -433.511 41.9286 -380.259 -1057.73 PRESSAVG: 2390000 504.73 -172.473 68.8145 -172.473 520.421 -170.586 81.0435 -185.035 -974.957 GPRESSAVG: 2390000 504.193 -174.193 75.2611 -182.949 518.018 -172.418 77.6613 -176.038 -971.911 TIMING: 2390000 CPU: 25937.7, 0.0228825/step Wall: 25937.7, 0.0228825/step, 30.9486 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390000 6430.7769 12250.4367 5054.7927 235.1050 -113422.1973 1113.7603 2.5232 0.0000 35630.9090 -52703.8934 312.1759 -88334.8024 -52519.2430 311.4441 -12443.6352 -166.7826 454660.1293 16.7316 16.7665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2390000 WRITING VELOCITIES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART VELOCITIES SMD 2390100 -18.1131 -5.11232 -18.5668 0 -0 15.2166 PRESSURE: 2390100 -12235.7 -74.9934 66.4989 -74.9934 -11998 -76.5538 85.7036 -75.2127 -13211.2 GPRESSURE: 2390100 304.453 -17.4882 -169.049 -138.131 347.093 -164.662 -123.442 -127.273 -1153.52 PRESSAVG: 2390100 496.116 -101.582 27.4436 -101.582 556.93 23.1594 47.2816 15.588 -1090.74 GPRESSAVG: 2390100 494.265 -94.7133 22.6654 -88.6121 563.86 20.0676 51.6411 -4.57755 -1091.82 ENERGY: 2390100 6350.6429 12258.4457 5084.4731 262.2421 -113482.9632 1297.9610 2.3491 0.0000 35526.9285 -52699.9208 311.2649 -88226.8493 -52508.5722 311.8586 -12481.6081 -167.3253 454566.4395 -12.5648 -11.2326 SMD 2390200 -17.7998 -5.78452 -18.4063 0 0 -40.876 PRESSURE: 2390200 -11664.3 -371.435 58.7913 -371.435 -11592.1 -510.444 71.2636 -509.076 -13596.4 GPRESSURE: 2390200 640.59 -202.661 78.3656 -182.063 720.051 -341.652 88.1578 -120.99 -1243.82 PRESSAVG: 2390200 571.201 -169.923 -43.7531 -169.923 609.678 -15.7291 -29.0004 -12.0585 -1186.59 GPRESSAVG: 2390200 565.68 -174.243 -45.0206 -180.549 605.019 -12.192 -29.7677 0.437154 -1187.91 ENERGY: 2390200 6410.7729 12387.2117 5081.7156 263.7108 -113441.7723 1155.0102 0.8091 0.0000 35367.4052 -52775.1367 309.8672 -88142.5419 -52584.8594 310.3248 -12284.2804 38.9413 454959.9881 -1.9036 -5.7378 SMD 2390300 -17.6492 -6.06559 -18.1822 0 0 -119.087 PRESSURE: 2390300 -11853.5 101.826 -64.1312 101.826 -11571.2 -84.0458 -48.9238 -90.0467 -13423 GPRESSURE: 2390300 418.632 -110.59 40.2612 -26.74 689.475 101.044 -62.7448 -44.878 -1230.01 PRESSAVG: 2390300 607.885 -136.609 62.5764 -136.609 460.433 21.0804 74.6171 18.4871 -1100.66 GPRESSAVG: 2390300 610.122 -135.258 77.6936 -126.711 459.749 24.261 72.5338 17.9075 -1106.26 ENERGY: 2390300 6415.1885 12293.3426 5077.8240 259.3929 -113217.7983 1050.8485 1.0692 0.0000 35340.1877 -52779.9450 309.6287 -88120.1326 -52590.1979 310.6354 -12282.5709 -40.6335 456127.0523 -10.7791 -12.1286 SMD 2390400 -17.5135 -5.82719 -18.2426 0 0 -98.4578 PRESSURE: 2390400 -11557.8 -58.059 264.019 -58.059 -11578.9 -108.42 282.168 -105.835 -13237.9 GPRESSURE: 2390400 682.685 101.53 152.628 -34.7914 389.343 -134.782 220.995 -16.7887 -1062.01 PRESSAVG: 2390400 609.224 -172.754 80.4149 -172.754 504.135 61.3094 98.097 59.4373 -1122.96 GPRESSAVG: 2390400 611.403 -178.154 81.4453 -179.989 500.55 59.0489 102.001 53.7328 -1115.46 ENERGY: 2390400 6340.4174 12208.7221 5077.5303 246.7078 -113282.8244 1244.0950 1.7148 0.0000 35503.0522 -52660.5848 311.0557 -88163.6369 -52471.4012 310.6701 -12124.8788 3.3400 455475.9099 -3.1995 -1.1675 SMD 2390500 -17.6121 -5.58665 -18.1305 0 0 -137.734 PRESSURE: 2390500 -11412.5 -110.333 338.295 -110.333 -11482.5 101.633 360.235 97.2211 -12953.4 GPRESSURE: 2390500 604.756 11.4204 95.0571 -25.2854 497.296 -35.0231 -16.4053 180.69 -995.323 PRESSAVG: 2390500 488.41 -103.666 38.3269 -103.666 576.306 -35.7653 58.9747 -35.7165 -1076.74 GPRESSAVG: 2390500 495.354 -99.4019 21.4203 -98.1524 574.12 -38.9166 57.2695 -23.7158 -1075.98 ENERGY: 2390500 6447.8112 12206.3755 5070.6355 246.5021 -113248.6233 1252.0443 3.1290 0.0000 35351.8059 -52670.3198 309.7305 -88022.1257 -52487.7399 309.7639 -11949.4359 35.5763 455620.5159 -4.0094 -2.1705 SMD 2390600 -17.7347 -6.18531 -18.3365 0 0 -66.538 PRESSURE: 2390600 -11683.2 297.055 167.767 297.055 -11315 -74.7957 178.49 -75.1288 -12832.7 GPRESSURE: 2390600 718.637 254.342 64.13 314.72 829.988 -42.286 23.0352 16.3657 -913.286 PRESSAVG: 2390600 406.374 -77.3229 26.3589 -77.3229 533.675 -10.5698 43.1389 -11.8296 -988.728 GPRESSAVG: 2390600 402.407 -88.0468 36.8615 -63.3887 544.042 -3.57079 32.3656 -26.884 -996.821 ENERGY: 2390600 6424.6284 12249.7239 5052.4491 264.8192 -113251.5940 1232.2400 1.1641 0.0000 35322.8894 -52703.6799 309.4772 -88026.5693 -52520.2226 310.4147 -11943.6216 211.7799 454982.6016 -16.2263 -16.7905 SMD 2390700 -16.809 -6.09164 -18.5866 0 -0 20.0197 PRESSURE: 2390700 -11560.5 142.545 259.26 142.545 -11910.1 -0.869741 274.389 -3.61327 -13231.9 GPRESSURE: 2390700 585.812 58.5994 281.548 -103.243 339.467 80.2344 44.7285 212.726 -1038.53 PRESSAVG: 2390700 600.619 -24.4187 137.437 -24.4187 498.053 61.2776 149.453 58.0053 -1096.54 GPRESSAVG: 2390700 591.185 -26.3589 139.196 -48.3392 496.277 53.5013 167.397 71.5309 -1082.49 ENERGY: 2390700 6438.2947 12338.0665 5088.0681 263.3592 -113232.4879 1118.7861 1.9501 0.0000 35329.0301 -52654.9331 309.5310 -87983.9633 -52466.7702 310.7317 -12234.1837 -37.7513 455781.0989 0.7092 1.6573 SMD 2390800 -16.9253 -6.32157 -19.0289 0 -0 173.299 PRESSURE: 2390800 -11534 29.6518 559.731 29.6518 -11757.5 36.1923 577.661 34.138 -13015.4 GPRESSURE: 2390800 674.495 237.591 378.964 -38.3198 420.669 25.7123 365.539 64.2239 -1046.04 PRESSAVG: 2390800 618.178 -78.7511 120.609 -78.7511 436.069 -10.7884 135.969 -12.0306 -991.142 GPRESSAVG: 2390800 619.866 -67.8308 115.783 -77.5166 438.268 -3.402 131.987 -18.105 -995.973 ENERGY: 2390800 6341.1521 12473.3215 5032.8847 242.4337 -113243.6959 1225.0332 3.0908 0.0000 35313.5665 -52612.2135 309.3955 -87925.7799 -52425.7697 310.9040 -12102.3212 16.3738 455619.8589 21.0350 20.7203 SMD 2390900 -17.0267 -6.07804 -18.8732 0 -0 118.881 PRESSURE: 2390900 -11828.7 86.0098 147.885 86.0098 -11181 143.155 166.855 133.175 -13188.7 GPRESSURE: 2390900 637.014 -76.8921 -38.6986 -96.0678 829.626 -55.1908 25.3222 -69.6999 -1024.21 PRESSAVG: 2390900 491.58 -117.735 100.367 -117.735 573.48 -36.0011 117.996 -38.9346 -1048.66 GPRESSAVG: 2390900 506.815 -115.767 108.565 -109.808 570.595 -34.7267 111.868 -30.9087 -1057.8 ENERGY: 2390900 6398.9247 12286.3500 5090.3392 257.7223 -113414.6314 1268.7136 3.4555 0.0000 35455.9636 -52653.1625 310.6431 -88109.1261 -52466.5319 310.7203 -12066.1288 147.4783 454935.5636 5.4670 6.5376 SMD 2391000 -17.4186 -5.63366 -18.3033 0 0 -79.4414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2391000 -11961.6 -72.3267 432.354 -72.3267 -11517 -339.927 443.482 -343.121 -13437.7 GPRESSURE: 2391000 583.911 -28.5015 333.582 22.144 570.338 -213.266 160.965 -322.155 -1291.05 PRESSAVG: 2391000 528.928 -56.0061 160.391 -56.0061 553.509 -76.5066 176.541 -82.3518 -1143.82 GPRESSAVG: 2391000 518.236 -55.3834 149.629 -58.8057 548.721 -76.6881 177.379 -98.5295 -1139.45 TIMING: 2391000 CPU: 25960.6, 0.0229011/step Wall: 25960.6, 0.0229011/step, 30.9674 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2391000 6391.3017 12348.5965 5046.5596 230.6716 -113266.9510 1178.6132 1.4531 0.0000 35469.1620 -52600.5933 310.7587 -88069.7553 -52418.6566 310.8326 -12305.4406 -45.5986 455445.4688 -20.4603 -24.1626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2391000 WRITING COORDINATES TO DCD FILE AT STEP 2391000 WRITING COORDINATES TO RESTART FILE AT STEP 2391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2391000 FINISHED WRITING RESTART VELOCITIES SMD 2391100 -17.5353 -5.86445 -18.3149 0 0 -75.7733 PRESSURE: 2391100 -11833.8 -127.182 -108.973 -127.182 -11336.2 260.9 -101.632 268.883 -13606.8 GPRESSURE: 2391100 389.248 -163.152 -20.5688 -196.317 806.088 199.022 -133.704 328.711 -1600.14 PRESSAVG: 2391100 493.917 -65.4626 93.348 -65.4626 751.855 48.7208 101.171 51.6036 -1225.68 GPRESSAVG: 2391100 485.707 -79.1713 104.615 -62.6253 749.216 47.0484 98.4179 53.4736 -1220.91 ENERGY: 2391100 6433.6667 12298.8155 5077.4292 256.9096 -113382.9071 1156.9567 0.5663 0.0000 35544.0081 -52614.5550 311.4145 -88158.5631 -52430.4221 310.8803 -12258.9146 -134.9345 456543.9646 6.6973 4.6725 SMD 2391200 -17.6766 -6.04337 -18.4796 0 0 -18.8943 PRESSURE: 2391200 -11243.4 -50.0164 -120.077 -50.0164 -11188.8 -31.9389 -111.379 -20.8362 -12887.7 GPRESSURE: 2391200 913.351 -185.45 -41.3187 159.563 1018.78 41.8385 -93.305 -84.7784 -779.16 PRESSAVG: 2391200 495.782 21.9467 -36.3574 21.9467 694.181 -117.572 -28.525 -109.429 -1194.12 GPRESSAVG: 2391200 502.096 37.5801 -45.4493 13.5715 696.28 -127.118 -24.8413 -101.231 -1195.05 ENERGY: 2391200 6347.8110 12275.4578 5091.7798 248.8644 -113393.4996 1357.0712 1.3680 0.0000 35445.3739 -52625.7736 310.5503 -88071.1475 -52441.9698 310.7415 -11773.2759 384.3252 455689.7424 -1.3853 1.1095 LDB: ============= START OF LOAD BALANCING ============== 25972.8 LDB: ============== END OF LOAD BALANCING =============== 25972.8 SMD 2391300 -17.9448 -5.34926 -18.6568 0 -0 42.3242 PRESSURE: 2391300 -11937.5 -309.048 192.238 -309.048 -11606.1 -287.586 198.016 -277.116 -13367.1 GPRESSURE: 2391300 321.041 -200.427 222.799 -267.088 603.378 -322.916 227.012 -288.215 -1395.37 PRESSAVG: 2391300 478.329 -59.4316 14.8789 -59.4316 725.262 -60.5492 20.744 -50.408 -1217.94 GPRESSAVG: 2391300 479.281 -65.2231 10.8431 -55.3847 732.077 -57.1964 14.8542 -47.7704 -1221.65 ENERGY: 2391300 6392.6454 12238.5535 5143.8881 257.8690 -113052.8366 981.5648 1.8696 0.0000 35418.1933 -52618.2529 310.3122 -88036.4462 -52434.9150 310.2432 -12303.5477 -156.9823 455750.7264 -4.7822 -3.4305 LDB: ============= START OF LOAD BALANCING ============== 25975.1 LDB: TIME 25975.1 LOAD: AVG 1.51091 MAX 1.54128 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22857 LDB: TIME 25975.1 LOAD: AVG 1.51091 MAX 1.54128 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22857 LDB: ============== END OF LOAD BALANCING =============== 25975.1 SMD 2391400 -17.8334 -5.35187 -18.704 0 -0 58.3732 PRESSURE: 2391400 -11879 163.021 -53.4546 163.021 -11835.5 -5.44072 -58.3336 1.55042 -13201 GPRESSURE: 2391400 300.516 217.793 96.0484 18.641 379.572 204.694 69.9708 16.6696 -1159.65 PRESSAVG: 2391400 484.199 -36.703 56.8592 -36.703 664.669 -123.781 56.5997 -116.319 -1141.13 GPRESSAVG: 2391400 468.381 -50.7492 62.4275 -39.8318 666.37 -113.044 58.0851 -118.712 -1134.97 ENERGY: 2391400 6532.3573 12187.8645 5067.8858 244.2716 -113048.0511 1072.9178 1.5973 0.0000 35270.2536 -52670.9033 309.0160 -87941.1569 -52489.3566 310.3102 -12305.1566 -159.8534 456131.0051 2.5798 -0.0733 SMD 2391500 -17.7741 -5.71204 -18.7264 0 -0 65.791 PRESSURE: 2391500 -11684.8 -440.212 25.3535 -440.212 -11699.9 -220.262 32.8005 -213.591 -13128.3 GPRESSURE: 2391500 372.66 -177.285 -155.302 -30.4764 460.794 99.2937 19.8674 -74.1507 -1297.44 PRESSAVG: 2391500 560.805 61.957 29.8767 61.957 648.016 18.1757 29.6392 27.8304 -1224 GPRESSAVG: 2391500 563.331 65.5644 26.4858 63.8808 635.052 2.25085 37.7041 37.9542 -1223.38 ENERGY: 2391500 6434.5734 12262.5526 5117.5886 253.2185 -113235.4485 1032.0064 0.7296 0.0000 35423.5567 -52711.2227 310.3592 -88134.7793 -52523.4430 310.1512 -12171.0169 -154.6629 455663.9540 -5.0594 -8.3308 SMD 2391600 -17.6195 -6.02029 -18.401 0 0 -47.5846 PRESSURE: 2391600 -11231.2 -377.011 117.686 -377.011 -11233.3 43.6062 127.028 55.4679 -13087 GPRESSURE: 2391600 591.985 -216.784 36.3538 -268.862 937.542 207.913 0.737219 188.413 -1275.64 PRESSAVG: 2391600 576.475 -75.6691 57.2087 -75.6691 613.339 -81.5028 65.6306 -72.8486 -1220.09 GPRESSAVG: 2391600 584.455 -68.2373 52.2586 -61.4956 619.9 -80.4701 61.6418 -85.4874 -1223.74 ENERGY: 2391600 6409.3133 12228.4975 5094.9778 260.7256 -113292.2152 1055.3439 1.4432 0.0000 35453.4439 -52788.4701 310.6210 -88241.9140 -52599.6664 310.4402 -11850.4967 84.6285 455453.2677 -10.0911 -6.4610 SMD 2391700 -18.0756 -5.98726 -18.3844 0 0 -53.7142 PRESSURE: 2391700 -11488.6 -75.868 -24.5524 -75.868 -11819 -12.4538 -8.18734 0.669714 -13065.2 GPRESSURE: 2391700 267.678 16.6465 -58.1357 60.2433 506.33 -97.9916 -32.9974 26.8206 -1200.08 PRESSAVG: 2391700 550.184 -60.9116 -25.7747 -60.9116 635.071 4.46549 -14.042 12.4994 -1175.91 GPRESSAVG: 2391700 555.485 -66.1648 -20.5936 -73.7614 636.67 7.00977 -12.0124 12.2514 -1182.93 ENERGY: 2391700 6472.7464 12134.4832 5029.1989 249.8543 -113135.8242 985.4118 1.8074 0.0000 35475.2017 -52787.1206 310.8117 -88262.3222 -52600.0053 310.2701 -12124.2523 -142.0229 456983.5233 3.1151 3.0748 SMD 2391800 -17.8795 -5.68797 -18.7809 0 -0 83.6897 PRESSURE: 2391800 -11690 -569.552 -61.3164 -569.552 -11555.9 -36.6565 -42.6651 -22.9696 -13198.9 GPRESSURE: 2391800 568.923 -104.109 -196.066 -274.703 565.874 75.3781 -71.5399 240.504 -1390.11 PRESSAVG: 2391800 556.227 -45.3712 -68.5589 -45.3712 699.118 -84.0471 -51.753 -73.1682 -1204.26 GPRESSAVG: 2391800 556.609 -35.5919 -67.4672 -43.9741 702.038 -86.5478 -53.9506 -68.1996 -1200.72 ENERGY: 2391800 6487.4817 12247.2291 5044.7814 242.1928 -113326.2211 1132.2120 2.3494 0.0000 35418.6076 -52751.3672 310.3158 -88169.9748 -52564.4919 309.8786 -12148.2566 -85.1062 455402.0360 17.0281 19.3097 SMD 2391900 -17.8782 -5.19393 -18.9788 0 -0 152.103 PRESSURE: 2391900 -11840.9 -398.284 -147.327 -398.284 -11611.7 264.005 -130.768 273.413 -13179 GPRESSURE: 2391900 295.454 -89.7928 -380.096 132.723 403.715 101.261 -332.693 46.4911 -1317.1 PRESSAVG: 2391900 569.456 -129.928 -43.0524 -129.928 515.749 -127.243 -22.3136 -117.901 -1088.72 GPRESSAVG: 2391900 570.29 -132.889 -40.6503 -129.913 514.584 -130.74 -25.4533 -124.099 -1082.16 ENERGY: 2391900 6425.3671 12349.2189 5067.3802 241.2933 -113332.4951 1068.2485 2.0930 0.0000 35334.4649 -52844.4294 309.5786 -88178.8942 -52661.5213 310.7263 -12210.5408 -205.9754 455250.5503 -1.1699 0.9033 SMD 2392000 -18.1402 -5.48274 -19.2493 0 -0 245.706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2392000 -11627.3 -160.697 275.467 -160.697 -11671.8 298.231 288.321 311.362 -12840.1 GPRESSURE: 2392000 885.649 -41.6571 165.003 -241.355 804.008 97.5911 95.0819 -18.1767 -835.405 PRESSAVG: 2392000 572.484 -106.141 3.95503 -106.141 611.521 -66.9134 21.8362 -51.5294 -1164.66 GPRESSAVG: 2392000 571.459 -111.389 6.08041 -103.638 609.09 -56.54 17.0551 -39.0499 -1156.22 TIMING: 2392000 CPU: 25983.7, 0.0230545/step Wall: 25983.7, 0.0230545/step, 31.1684 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2392000 6400.0894 12163.2436 5091.3634 224.0230 -113510.9676 1313.7374 1.8520 0.0000 35486.9078 -52829.7510 310.9142 -88316.6588 -52647.1755 310.1083 -12046.3747 284.7507 455402.0895 6.4472 8.1110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2392000 WRITING COORDINATES TO DCD FILE AT STEP 2392000 WRITING COORDINATES TO RESTART FILE AT STEP 2392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2392000 FINISHED WRITING RESTART VELOCITIES SMD 2392100 -18.3114 -5.33914 -19.1308 0 -0 204.186 PRESSURE: 2392100 -11887 -164.015 55.3533 -164.015 -11921.8 377.217 75.2409 384.655 -13428 GPRESSURE: 2392100 651.656 -72.4671 88.7439 -128.816 568.306 163.477 42.8572 149.35 -1308.17 PRESSAVG: 2392100 608.765 -93.4 17.8663 -93.4 620.465 -60.8336 30.5479 -51.1133 -1198.35 GPRESSAVG: 2392100 610.163 -96.6081 13.0778 -100.865 622.128 -55.682 34.0036 -56.9418 -1202.3 ENERGY: 2392100 6384.0935 12285.9321 5127.6956 243.4131 -113264.8134 1153.1588 2.5780 0.0000 35153.0294 -52914.9128 307.9890 -88067.9422 -52731.7718 310.3665 -12412.2789 -29.4017 455782.5367 10.2931 9.9978 SMD 2392200 -17.7074 -5.03 -18.7499 0 -0 71.5172 PRESSURE: 2392200 -12146.8 -339.33 35.6446 -339.33 -12289.3 105.565 50.5962 120.067 -13178.2 GPRESSURE: 2392200 260.648 -402.076 -11.3539 -324.486 431.706 -7.06509 -3.16353 18.184 -1212.63 PRESSAVG: 2392200 547.319 -67.3692 -1.50835 -67.3692 521.793 -122.872 13.962 -112.303 -1060.79 GPRESSAVG: 2392200 539.855 -67.2762 -0.820383 -61.0062 518.22 -130.182 13.4831 -108.247 -1068.49 ENERGY: 2392200 6453.2658 12219.3782 5073.5719 250.2754 -113447.5780 1141.1140 5.1986 0.0000 35328.3972 -52976.3768 309.5254 -88304.7741 -52790.6837 308.9320 -12538.1050 -173.4243 455065.0097 2.7742 -3.4706 SMD 2392300 -18.081 -5.06916 -19.0821 0 -0 186.582 PRESSURE: 2392300 -11618.9 -428.237 31.7676 -428.237 -12274.2 -139.571 45.9985 -127.952 -13526.7 GPRESSURE: 2392300 457.551 -397.437 -151.472 -243.873 231.154 -123.626 -218.646 -103.33 -1384.08 PRESSAVG: 2392300 642.229 -124.828 64.9725 -124.828 610.787 -89.2713 78.3318 -77.1071 -1216.22 GPRESSAVG: 2392300 645.857 -120.57 64.7654 -125.52 609.41 -82.8772 77.0231 -85.0844 -1218.68 ENERGY: 2392300 6344.5895 12220.2869 5063.8860 228.8575 -113292.2313 1037.4315 4.2385 0.0000 35379.5188 -53013.4225 309.9733 -88392.9413 -52818.6991 309.3335 -12473.2825 -231.7931 455424.3655 12.2660 12.1954 SMD 2392400 -18.0676 -5.31455 -19.3358 0 -0 274.374 PRESSURE: 2392400 -11234.8 -416.404 -85.3309 -416.404 -11330.2 -502.151 -72.7142 -493.157 -13344.5 GPRESSURE: 2392400 884.814 -316.872 -216.569 -228.685 878.535 -279.649 -66.3152 -307.291 -1112.7 PRESSAVG: 2392400 539.738 -187.768 41.5804 -187.768 614.216 -72.6565 60.0185 -63.3355 -1221.03 GPRESSAVG: 2392400 540.347 -175.748 37.9377 -192.459 622.982 -88.7069 64.1036 -53.518 -1221.14 ENERGY: 2392400 6331.9530 12125.4711 5037.0092 256.3846 -113434.5372 1238.5184 2.1844 0.0000 35447.3486 -52995.6678 310.5676 -88443.0165 -52807.4001 309.0489 -11969.8124 216.8836 455761.1749 -22.3596 -19.2714 SMD 2392500 -18.0913 -5.15832 -19.0927 0 -0 189.563 PRESSURE: 2392500 -11366.5 -150.242 266.142 -150.242 -11847.4 81.942 275.881 85.6868 -13864.8 GPRESSURE: 2392500 770.413 -62.4221 134.888 -262.085 447.026 27.7026 54.3119 16.4899 -1565.93 PRESSAVG: 2392500 682.162 -61.6732 56.1102 -61.6732 715.523 -169.849 75.0667 -168 -1396.92 GPRESSAVG: 2392500 685.096 -76.2112 56.2615 -63.1736 714.111 -162.096 79.8032 -174.798 -1398.45 ENERGY: 2392500 6498.4002 12085.0242 5089.2877 245.1271 -113323.9982 1144.8500 1.3174 0.0000 35272.0334 -52987.9582 309.0316 -88259.9916 -52810.1018 309.0408 -12359.5536 -116.1653 455106.5926 0.2548 0.2515 SMD 2392600 -17.9981 -5.10744 -19.1165 0 -0 197.496 PRESSURE: 2392600 -11306 40.3338 176.585 40.3338 -12011.3 -66.2346 179.355 -52.5805 -14138.6 GPRESSURE: 2392600 704.057 68.2637 -167.127 141.254 324.103 -8.98251 80.7258 -111.471 -1787.65 PRESSAVG: 2392600 635.795 -87.4757 -3.59382 -87.4757 666.541 -202.587 -1.0536 -194.167 -1357.37 GPRESSAVG: 2392600 626.591 -88.8737 0.198417 -78.9635 662.278 -196.386 -12.6055 -203.592 -1345.37 ENERGY: 2392600 6371.3818 12379.8151 5081.7995 245.1316 -113424.3628 1061.0620 1.7930 0.0000 35189.8975 -53093.4824 308.3120 -88283.3799 -52907.4446 309.3636 -12485.3148 -253.1636 455733.7343 -18.3459 -18.8335 SMD 2392700 -17.807 -5.12383 -19.3031 0 -0 261.969 PRESSURE: 2392700 -11445.9 -181.656 -148.11 -181.656 -11796.1 -5.03656 -153.329 10.5284 -13223.3 GPRESSURE: 2392700 1005.7 98.7969 -269.019 -63.9738 704.321 -26.4727 -106.628 115.597 -768.668 PRESSAVG: 2392700 635.001 -211.946 -10.6824 -211.946 538.126 -47.7613 -10.9694 -31.9624 -1155.19 GPRESSAVG: 2392700 641.177 -204.142 -9.01129 -209.945 536.228 -55.1148 -7.37466 -19.431 -1157.3 ENERGY: 2392700 6548.1636 12139.1034 5074.5695 251.6743 -113774.1921 1338.9811 2.0460 0.0000 35253.1262 -53166.5279 308.8660 -88419.6541 -52975.2561 309.6426 -12155.1214 313.7838 453663.4984 5.9791 6.7012 SMD 2392800 -17.9648 -4.86626 -19.1879 0 -0 221.613 PRESSURE: 2392800 -11583.5 -539.94 -81.9631 -539.94 -11524.7 -60.4615 -69.8624 -61.2451 -13424.8 GPRESSURE: 2392800 378.804 -314.857 -86.6952 -511.87 621.084 -49.2026 -80.3795 -50.4642 -1461.97 PRESSAVG: 2392800 632.098 -129.995 2.68055 -129.995 504.785 -50.0705 -0.682089 -39.0512 -1150.74 GPRESSAVG: 2392800 636.205 -128.284 8.254 -139.983 498.684 -38.2136 -7.29379 -51.1645 -1150.89 ENERGY: 2392800 6482.3615 12233.1437 5053.6626 244.1270 -113772.9762 1329.4787 1.2778 0.0000 35294.8729 -53134.0519 309.2317 -88428.9248 -52948.0180 309.9368 -12177.6540 -154.0267 454669.3437 -4.6176 -5.3332 SMD 2392900 -17.8729 -4.94386 -18.9727 0 -0 146.503 PRESSURE: 2392900 -11460.3 -290.461 -445.754 -290.461 -11150.3 -172.154 -444.265 -165.027 -13177.7 GPRESSURE: 2392900 764.865 -251.616 3.37975 -301.242 890.775 -97.6553 -310.357 -189.068 -1054.51 PRESSAVG: 2392900 652.373 -61.7565 0.028527 -61.7565 549.672 4.59037 10.952 2.18721 -1191.44 GPRESSAVG: 2392900 653.58 -69.2054 8.30079 -63.2158 561.081 0.553825 23.0887 -5.3029 -1196.37 ENERGY: 2392900 6514.6626 12145.9702 5074.6391 249.8327 -113689.9878 1255.5892 0.8283 0.0000 35278.7589 -53169.7069 309.0905 -88448.4657 -52995.3303 309.3074 -11929.4566 200.3784 454361.4905 3.5339 6.0955 SMD 2393000 -17.9015 -5.26029 -18.7427 0 -0 66.2524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2393000 -11925.2 -1.75986 23.6554 -1.75986 -12009 5.35106 25.8808 11.7439 -13244.8 GPRESSURE: 2393000 517.338 -178.971 237.372 -160.288 118.238 -79.1652 59.8472 32.0036 -1159.83 PRESSAVG: 2393000 574.969 -87.0208 46.0879 -87.0208 503.701 -70.6811 48.9208 -62.5483 -1111.15 GPRESSAVG: 2393000 578.547 -93.5686 37.2391 -90.1574 500.906 -74.8185 42.9191 -52.6284 -1110.34 TIMING: 2393000 CPU: 26006.7, 0.0230412/step Wall: 26006.7, 0.0230412/step, 31.1441 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2393000 6498.1962 12298.5888 5032.1754 251.7579 -113683.0280 1193.4173 0.4815 0.0000 35219.2336 -53189.1774 308.5690 -88408.4110 -53005.3285 308.9346 -12393.0032 -174.7511 454490.5268 -10.8264 -10.2966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2393000 WRITING COORDINATES TO DCD FILE AT STEP 2393000 WRITING COORDINATES TO RESTART FILE AT STEP 2393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2393000 FINISHED WRITING RESTART VELOCITIES SMD 2393100 -18.1028 -5.05129 -18.6818 0 -0 44.7364 PRESSURE: 2393100 -12124.1 -91.4224 -335.176 -91.4224 -11919.4 -68.3584 -321.054 -55.8851 -13151.5 GPRESSURE: 2393100 308.204 -151.524 -190.746 -249.22 462.909 -160.499 -281.178 -212.756 -1104.55 PRESSAVG: 2393100 586.239 -125.338 64.5087 -125.338 483.531 -38.9671 66.8131 -30.6626 -1017.56 GPRESSAVG: 2393100 588.471 -122.887 51.359 -115.836 488.314 -30.8691 73.1413 -27.9945 -1020.35 ENERGY: 2393100 6401.0362 12278.1888 4963.0934 237.5055 -113206.7687 886.1478 1.1490 0.0000 35229.8001 -53209.8480 308.6616 -88439.6481 -53022.9421 309.3742 -12398.3216 -111.1442 454150.2156 17.4029 18.8118 SMD 2393200 -18.1448 -5.456 -19.0168 0 -0 160.764 PRESSURE: 2393200 -11877.8 -74.892 -392.019 -74.892 -11760.9 -92.465 -392.996 -69.8291 -13815.9 GPRESSURE: 2393200 711.094 31.9251 -230.109 -90.8754 661.002 -10.8882 -285.935 -146.692 -1229.39 PRESSAVG: 2393200 608.809 -160.324 3.32379 -160.324 542.381 -88.9192 4.46513 -66.2738 -1069.45 GPRESSAVG: 2393200 605.265 -154.749 16.1424 -154.304 536.118 -88.4751 1.73626 -62.0188 -1068.81 ENERGY: 2393200 6407.6150 12154.9943 4999.2209 266.7998 -113508.6761 1245.1058 1.3849 0.0000 35276.2509 -53157.3044 309.0686 -88433.5554 -52973.1321 308.9729 -12484.8542 47.5680 453869.8908 27.2457 24.1899 SMD 2393300 -18.3272 -5.50511 -18.9588 0 -0 140.265 PRESSURE: 2393300 -12036.4 -13.6701 24.0292 -13.6701 -12371.1 -32.8403 31.5059 -24.104 -13706.1 GPRESSURE: 2393300 328.636 -205.426 -72.6602 -27.2161 -195.894 164.468 -74.9588 96.3219 -1419.64 PRESSAVG: 2393300 590.332 -113.065 26.126 -113.065 507.155 -54.3603 33.4265 -39.7911 -1095.02 GPRESSAVG: 2393300 587.098 -126.395 21.1375 -108.46 502.791 -52.6316 22.1411 -48.4755 -1088.33 ENERGY: 2393300 6433.5224 12310.9437 5029.1938 250.2886 -113471.5227 1041.6794 0.8731 0.0000 35242.3062 -53162.7154 308.7712 -88405.0216 -52975.3984 308.8837 -12704.5397 -428.9654 454553.4762 0.8228 0.5192 SMD 2393400 -17.9651 -5.85236 -18.8136 0 -0 89.503 PRESSURE: 2393400 -11798.5 -215.422 176.072 -215.422 -11349.2 -191.486 177.659 -189.697 -13677.4 GPRESSURE: 2393400 505.279 -179.411 145.334 -128.68 648.757 -73.4105 -30.1266 -289.687 -1178.29 PRESSAVG: 2393400 732.469 -119.364 65.244 -119.364 499.395 -171.043 63.3767 -164.561 -1191.56 GPRESSAVG: 2393400 729.156 -116.028 52.7073 -121.813 503.323 -170.333 73.783 -161.435 -1198.31 ENERGY: 2393400 6510.9584 12260.6723 5000.2220 245.5466 -113289.2360 1002.5219 1.3272 0.0000 35112.7258 -53155.2618 307.6359 -88267.9876 -52975.8002 308.6938 -12275.0283 -8.0833 455034.9428 13.4355 11.3905 SMD 2393500 -17.6585 -5.93931 -18.9304 0 -0 129.734 PRESSURE: 2393500 -11480.7 -84.5114 79.5713 -84.5114 -11721.1 -162.097 83.6542 -150.52 -13348.6 GPRESSURE: 2393500 822.34 -3.79302 -119.317 -31.3239 342.393 -108.53 -87.0516 81.3406 -882.778 PRESSAVG: 2393500 573.343 -45.3235 104.369 -45.3235 495.783 -47.8756 107.533 -38.7003 -1080.52 GPRESSAVG: 2393500 576.09 -32.032 115.768 -47.3144 493.419 -53.129 101.82 -40.935 -1081.79 ENERGY: 2393500 6503.8088 12180.3112 5025.6464 250.3779 -113496.7593 1115.0866 2.5484 0.0000 35288.2022 -53130.7779 309.1733 -88418.9801 -52942.8247 309.2982 -12183.4602 93.9848 454915.6403 -3.7982 -4.0939 SMD 2393600 -17.8984 -5.90548 -18.8201 0 -0 91.0434 PRESSURE: 2393600 -11246.6 -103.116 -95.8289 -103.116 -11661 -64.7904 -91.5653 -43.7445 -13196.9 GPRESSURE: 2393600 1004.23 -119.931 -93.6537 -209.275 502.236 199.328 -225.354 -44.3139 -1157.93 PRESSAVG: 2393600 606.263 -74.8251 46.6427 -74.8251 428.551 1.99418 52.3201 17.3133 -1118.18 GPRESSAVG: 2393600 604.905 -79.6978 47.4923 -73.3835 431.428 -5.84089 61.9777 17.4242 -1120.36 ENERGY: 2393600 6497.3141 12390.8781 4961.0016 229.5856 -113662.2507 1291.6269 4.5559 0.0000 35188.9456 -53098.3428 308.3037 -88287.2884 -52911.4885 309.0571 -12034.8405 116.1813 454589.8232 -27.7873 -28.0091 SMD 2393700 -18.1664 -5.52876 -18.2573 0 0 -104.821 PRESSURE: 2393700 -11893.4 -74.8479 127.351 -74.8479 -12655.1 -527.684 137.742 -513.62 -13271.9 GPRESSURE: 2393700 170.259 -94.326 -149.76 -34.9336 145.658 -346.129 -19.3604 -327.869 -1408.4 PRESSAVG: 2393700 606.403 -39.8107 -119.373 -39.8107 546.441 -97.0229 -111.552 -80.5776 -1056.84 GPRESSAVG: 2393700 605.959 -38.8573 -110.015 -49.6934 544.219 -92.8924 -118.934 -74.5642 -1051.1 ENERGY: 2393700 6562.1280 12125.0879 5063.2748 249.3475 -113191.0933 874.7324 4.0046 0.0000 35204.8567 -53107.6614 308.4431 -88312.5181 -52918.2756 309.4499 -12606.7699 -364.1618 456558.3409 32.0025 33.0269 SMD 2393800 -18.1152 -5.51268 -18.45 0 0 -38.2088 PRESSURE: 2393800 -11424.1 -34.1736 245.625 -34.1736 -12057.5 35.856 251.286 54.1035 -12919.9 GPRESSURE: 2393800 723.072 -36.7857 -201.085 -289.472 547.327 -15.2048 -119.089 -53.1482 -834.655 PRESSAVG: 2393800 536.251 -21.9161 -33.0394 -21.9161 529.072 -50.839 -13.6226 -43.4374 -1147 GPRESSAVG: 2393800 537.901 -27.7948 -40.4338 -24.0317 531.723 -52.2672 -22.7512 -45.7955 -1154.23 ENERGY: 2393800 6415.4862 12373.7697 5068.8232 258.0041 -113833.8318 1462.3605 4.2698 0.0000 35113.0879 -53138.0305 307.6390 -88251.1183 -52956.1269 309.4081 -12133.8330 145.2480 455992.4799 -27.2239 -28.2015 SMD 2393900 -18.3942 -5.99275 -18.452 0 0 -37.8725 PRESSURE: 2393900 -11693.5 -380.17 77.9046 -380.17 -12054.6 -8.62156 88.0117 7.45295 -13512.4 GPRESSURE: 2393900 549.382 -364.596 -111.183 -282.735 270.444 26.6681 -95.1017 179.824 -1405.49 PRESSAVG: 2393900 590.876 -77.9604 -11.5048 -77.9604 466.909 -11.3336 10.6551 2.99431 -1105.78 GPRESSAVG: 2393900 596.445 -70.856 -11.6883 -87.0386 466.51 -5.47494 17.0592 7.10362 -1106.51 ENERGY: 2393900 6430.9832 12191.7589 5109.1769 232.6842 -113566.0703 1445.9326 3.5106 0.0000 35016.8125 -53135.2113 306.7955 -88152.0238 -52952.4289 308.5918 -12420.1757 -195.2201 456359.9648 -15.9993 -14.5195 SMD 2394000 -18.1289 -5.96893 -18.7824 0 -0 76.582 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2394000 -11542.9 -67.2715 282.478 -67.2715 -12151.6 -95.5916 286.022 -74.2403 -13554.9 GPRESSURE: 2394000 630.411 -27.2698 173.276 102.637 275.642 -112.592 152.095 -173.186 -1497.05 PRESSAVG: 2394000 594.854 -84.3749 80.0457 -84.3749 644.571 13.1572 86.0886 35.4572 -1228.82 GPRESSAVG: 2394000 582.661 -94.0973 80.1094 -72.1033 648.885 4.47188 89.8862 30.401 -1221.57 TIMING: 2394000 CPU: 26029.7, 0.0230087/step Wall: 26029.7, 0.0230087/step, 31.0937 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2394000 6366.3758 12259.0404 5002.0559 232.7567 -113408.1249 1176.1669 3.3676 0.0000 35216.6084 -53151.7531 308.5460 -88368.3615 -52955.0053 308.1488 -12416.4622 -196.9980 456749.1641 3.5350 3.3257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2394000 WRITING COORDINATES TO DCD FILE AT STEP 2394000 WRITING COORDINATES TO RESTART FILE AT STEP 2394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2394000 FINISHED WRITING RESTART VELOCITIES SMD 2394100 -18.0807 -5.68473 -19.0003 0 -0 151.908 PRESSURE: 2394100 -11166.7 222.26 -1.09838 222.26 -11174.8 -115.646 7.55765 -84.2792 -13227.7 GPRESSURE: 2394100 1007.91 220.54 -33.3097 39.1256 1239.84 -85.349 -178.695 19.1546 -1030.27 PRESSAVG: 2394100 485.623 -59.3098 37.6302 -59.3098 685.92 -96.1007 46.5286 -71.261 -1120 GPRESSAVG: 2394100 489.364 -57.5636 38.5097 -64.5529 675.767 -98.6546 50.4056 -75.2848 -1120.69 ENERGY: 2394100 6335.2378 12343.5439 5028.2061 269.2803 -113706.5999 1412.5761 4.6692 0.0000 35280.1801 -53032.9064 309.1030 -88313.0865 -52840.3116 308.6669 -11856.3797 405.8266 456049.1506 17.1795 14.8147 SMD 2394200 -18.2478 -5.67803 -19.0062 0 -0 153.609 PRESSURE: 2394200 -11470 167.497 -103.67 167.497 -11763.9 -284.733 -100.276 -255.017 -13603 GPRESSURE: 2394200 363.728 -73.975 26.1883 9.52522 245.385 -275.024 -31.8096 -64.8136 -1453.85 PRESSAVG: 2394200 523.734 -18.7727 10.4691 -18.7727 687.822 -168.611 14.378 -138.016 -1193.98 GPRESSAVG: 2394200 517.12 -18.1077 -2.27255 -24.7774 684.785 -162.717 16.5557 -135.741 -1190.21 ENERGY: 2394200 6504.9334 12276.5716 5005.3357 263.7126 -113329.4149 1091.5032 3.6198 0.0000 35038.9434 -53144.7952 306.9894 -88183.7386 -52956.2924 309.0051 -12278.9412 -281.5776 456082.0975 5.8587 3.8989 SMD 2394300 -17.4777 -6.0168 -19.0165 0 -0 156.849 PRESSURE: 2394300 -11441.7 146.206 61.8639 146.206 -11401 100.282 56.2589 116.91 -13228.8 GPRESSURE: 2394300 616.968 46.0382 -3.13844 21.6898 630.733 142.326 14.9068 168.459 -1269.39 PRESSAVG: 2394300 530.133 -133.061 -43.8779 -133.061 597.299 -70.239 -44.8143 -47.5116 -1139.43 GPRESSAVG: 2394300 538.226 -130.077 -28.8023 -119.202 600.473 -69.4902 -43.5873 -39.0384 -1145.41 ENERGY: 2394300 6446.0751 12323.7262 5023.8549 259.3790 -113463.6261 1222.9274 2.1988 0.0000 35071.6052 -53113.8596 307.2756 -88185.4647 -52932.3260 308.5837 -12023.8702 -7.2290 455340.7285 -3.9989 -2.2377 SMD 2394400 -17.0552 -6.29742 -19.125 0 -0 194.2 PRESSURE: 2394400 -11346.3 292.451 24.8365 292.451 -11976.3 -324.583 19.4269 -310.613 -13017.5 GPRESSURE: 2394400 683.199 50.0471 -150.605 159.525 382.955 -29.5288 188.528 -49.5403 -1059.53 PRESSAVG: 2394400 511.843 -35.8282 -32.0623 -35.8282 498.269 -38.0417 -35.9836 -21.9528 -1099.69 GPRESSAVG: 2394400 523.933 -33.5465 -32.3803 -39.7684 507.41 -43.0957 -46.7504 -31.7816 -1098.76 ENERGY: 2394400 6490.0614 12216.8096 4968.9485 263.8017 -113522.1045 1285.7801 2.0191 0.0000 35281.3514 -53013.3328 309.1133 -88294.6841 -52829.8138 308.8056 -12113.3534 2.2074 456181.0338 -29.8579 -22.4737 SMD 2394500 -17.288 -6.44104 -18.982 0 -0 144.164 PRESSURE: 2394500 -12029.7 81.3883 -536.365 81.3883 -12536.6 6.58721 -540.795 25.4475 -13468.2 GPRESSURE: 2394500 306.499 -70.6532 -284.579 73.6715 324.42 -67.3441 -191.51 272.868 -1396.67 PRESSAVG: 2394500 479.818 -57.4743 10.007 -57.4743 605.207 -67.4155 5.30619 -50.254 -1139.3 GPRESSAVG: 2394500 474.124 -61.6356 1.00973 -57.0032 606.105 -61.8833 19.0597 -54.3996 -1134.08 ENERGY: 2394500 6473.0553 12149.4738 5024.6425 252.3060 -113661.5169 1349.2225 2.1851 0.0000 35398.0035 -53012.6283 310.1353 -88410.6317 -52823.4682 309.7532 -12678.1547 -255.2487 456236.2403 -18.0901 -17.9511 SMD 2394600 -18.0701 -6.37268 -19.0085 0 -0 153.04 PRESSURE: 2394600 -11804.3 -253.585 -185.551 -253.585 -12017 -27.3644 -192.219 -8.5148 -12888.9 GPRESSURE: 2394600 649.419 -228.036 -28.6403 -176.812 703.303 -170.941 -249.755 -92.7613 -555.189 PRESSAVG: 2394600 527.799 -9.36103 39.2646 -9.36103 571.974 -120.244 33.0718 -103.843 -1027.27 GPRESSAVG: 2394600 522.348 -11.504 45.6829 -9.5683 570.699 -113.664 26.7482 -95.5988 -1030.26 ENERGY: 2394600 6387.2805 12222.4975 5016.5236 237.1070 -113394.4875 1235.1605 1.3832 0.0000 35311.3425 -52983.1926 309.3760 -88294.5352 -52793.2046 309.9958 -12236.7444 265.8444 455894.5092 24.1680 20.9306 SMD 2394700 -18.5825 -5.80624 -18.5977 0 -0 9.97133 PRESSURE: 2394700 -11507.7 -35.9982 -214.783 -35.9982 -12266.9 154.557 -191.45 163.562 -13575.9 GPRESSURE: 2394700 788.472 48.8483 -105.615 -163.813 -18.8431 -55.5551 -202.892 -111.995 -1451.37 PRESSAVG: 2394700 508.866 -8.57625 -28.9193 -8.57625 622.958 -29.7459 -27.8676 -13.9032 -1082.55 GPRESSAVG: 2394700 519.732 -13.9578 -30.3682 -1.52647 617.492 -37.082 -37.4094 -28.2051 -1090.03 ENERGY: 2394700 6495.5234 12247.7394 5042.7499 243.2836 -113372.0259 1216.7264 3.3323 0.0000 35063.2112 -53059.4597 307.2020 -88122.6709 -52878.4895 310.0250 -12450.1922 -227.2481 455017.3777 16.4251 15.7304 SMD 2394800 -18.0821 -5.89156 -18.7189 0 -0 51.7268 PRESSURE: 2394800 -12047.1 -171.345 -220.984 -171.345 -12013.5 -37.5078 -215.17 -19.2405 -13162.9 GPRESSURE: 2394800 325.656 54.8326 -138.653 -96.2484 271.789 -59.7191 70.5682 124.333 -1139.73 PRESSAVG: 2394800 582.23 -59.9796 -80.807 -59.9796 685.157 -121.213 -74.0523 -103.283 -1267.31 GPRESSAVG: 2394800 579.972 -42.8434 -82.764 -61.9131 677.28 -126.715 -63.5562 -94.2093 -1260.84 ENERGY: 2394800 6497.6712 12183.4877 5024.4535 234.4484 -113476.9194 1258.7067 3.3030 0.0000 35166.7038 -53108.1450 308.1088 -88274.8488 -52925.4962 309.3266 -12407.8192 -180.7626 455729.8436 0.0256 -1.1945 SMD 2394900 -17.9937 -6.09062 -18.5914 0 -0 7.08967 PRESSURE: 2394900 -11472.1 -3.02407 -158.027 -3.02407 -10898.3 -303.447 -156.179 -289.946 -13513.3 GPRESSURE: 2394900 563.566 -71.2414 -260.422 -94.9231 1367.06 -341.696 -203.648 -261.489 -1201.4 PRESSAVG: 2394900 494.982 -70.1038 -52.8964 -70.1038 741.441 -174.755 -50.6777 -159.811 -1285.93 GPRESSAVG: 2394900 488.553 -86.3166 -53.2999 -68.3313 747.748 -175.458 -55.9004 -160.449 -1292.01 ENERGY: 2394900 6306.9973 12411.4937 4986.3268 241.5624 -113667.4249 1325.3665 1.8903 0.0000 35215.6867 -53178.1012 308.5379 -88393.7880 -52986.2927 308.9630 -11961.2345 243.0738 455155.1020 -16.5011 -18.5687 SMD 2395000 -18.2921 -6.16622 -18.3029 0 0 -93.4926 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2395000 -11615.6 166.281 171.976 166.281 -10855 -440.699 168.504 -419.042 -13729.4 GPRESSURE: 2395000 699.003 -83.9997 40.4315 -89.5061 1057.66 -306.921 85.6357 -228.905 -1241.77 PRESSAVG: 2395000 558.2 30.7119 -23.0066 30.7119 659.988 -125.71 -25.1566 -108.129 -1242.79 GPRESSAVG: 2395000 562.492 41.5961 -10.4959 18.7508 660.037 -124.279 -22.0724 -105.498 -1239.95 TIMING: 2395000 CPU: 26052.6, 0.0228739/step Wall: 26052.6, 0.0228739/step, 30.9052 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2395000 6395.1504 12192.2953 5066.4682 253.2134 -113782.0080 1355.9574 3.4810 0.0000 35275.7092 -53239.7330 309.0638 -88515.4423 -53051.9660 309.5206 -12066.6789 171.6322 454732.1122 -8.1993 -5.8062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2395000 WRITING COORDINATES TO DCD FILE AT STEP 2395000 WRITING COORDINATES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART VELOCITIES SMD 2395100 -18.7156 -6.57422 -18.6748 0 -0 35.349 PRESSURE: 2395100 -11548 218.579 134.024 218.579 -11048.2 -313.811 125.501 -289.07 -13669.5 GPRESSURE: 2395100 548.07 70.2025 159.603 278.662 850.556 -120.046 -33.627 -183.117 -1384.58 PRESSAVG: 2395100 575.894 26.814 112.965 26.814 765.688 -87.2905 107.209 -64.3541 -1292.23 GPRESSAVG: 2395100 579.464 30.6804 104.721 36.2625 763.677 -75.9002 104.873 -71.1038 -1286.76 ENERGY: 2395100 6456.0021 12104.5820 5005.6691 243.1037 -113800.3237 1524.9280 3.5996 0.0000 35200.4198 -53262.0194 308.4042 -88462.4391 -53078.0526 309.1774 -12088.5743 4.6813 455144.0595 16.4494 18.7924 SMD 2395200 -18.5654 -6.4293 -18.3818 0 0 -66.7631 PRESSURE: 2395200 -12146.9 -327.381 296.379 -327.381 -11356.6 -319.538 292.985 -295.629 -13309.5 GPRESSURE: 2395200 379.312 -321.401 69.799 -243.095 778.689 -8.96232 102.45 -297.05 -1159.05 PRESSAVG: 2395200 579.303 46.4788 -56.0577 46.4788 585.494 -142.593 -55.2486 -122.345 -1275.68 GPRESSAVG: 2395200 578.87 36.5793 -56.1035 49.1758 595.893 -153.278 -66.3078 -118.147 -1284.26 ENERGY: 2395200 6401.7484 12181.9059 4950.6306 255.5496 -113525.7449 1092.3788 2.7443 0.0000 35267.5168 -53373.2706 308.9920 -88640.7874 -53183.7254 308.7978 -12271.0077 -0.3501 455667.4575 -36.9593 -36.4987 LDB: ============= START OF LOAD BALANCING ============== 26064.8 LDB: ============== END OF LOAD BALANCING =============== 26064.8 SMD 2395300 -18.0846 -5.67523 -17.6015 0 0 -338.186 PRESSURE: 2395300 -11853.8 70.0165 122.18 70.0165 -11382.6 -166.772 130.097 -152.059 -13243.4 GPRESSURE: 2395300 699.164 -65.9038 191.368 28.3371 767.02 -21.7421 213.761 -55.3691 -816.993 PRESSAVG: 2395300 596.235 -51.6312 47.6257 -51.6312 701.212 -110.848 48.3781 -93.0788 -1136.22 GPRESSAVG: 2395300 594.726 -56.2615 46.6624 -64.3078 695.937 -117.367 51.9667 -86.2869 -1131.57 ENERGY: 2395300 6405.4203 12299.3010 4966.4251 237.9503 -113557.9298 1356.7094 2.7475 0.0000 34995.8309 -53293.5452 306.6117 -88289.3761 -53108.3523 308.6485 -12159.9532 216.3970 454891.1645 53.7434 53.0304 LDB: ============= START OF LOAD BALANCING ============== 26067.1 LDB: TIME 26067.1 LOAD: AVG 1.51635 MAX 1.56313 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23328 LDB: TIME 26067.1 LOAD: AVG 1.51635 MAX 1.56313 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23328 LDB: ============== END OF LOAD BALANCING =============== 26067.1 SMD 2395400 -17.7078 -6.08771 -18.1412 0 0 -151.035 PRESSURE: 2395400 -12255.6 -141.746 -18.0245 -141.746 -11901.5 -583.333 -1.5369 -561.948 -13222.2 GPRESSURE: 2395400 210.878 -108.325 -20.98 -173.073 567.271 -411.909 98.7966 -192.519 -1249.35 PRESSAVG: 2395400 551.986 -154.886 61.1198 -154.886 538.448 -146.847 73.4866 -128.692 -1108.71 GPRESSAVG: 2395400 555.565 -148.55 52.1559 -137.617 532.211 -127.27 85.8973 -130.1 -1116.46 ENERGY: 2395400 6397.6068 12137.8845 5018.2424 237.1061 -113236.5466 1140.0175 4.7748 0.0000 35029.8433 -53271.0712 306.9097 -88300.9145 -53086.5354 308.1754 -12459.7909 -157.0671 456250.4785 -6.0932 -9.5617 SMD 2395500 -17.9033 -5.89052 -18.4874 0 0 -31.1289 PRESSURE: 2395500 -11819.4 -167.917 40.8235 -167.917 -12011.5 -127.271 54.0945 -108.378 -13255.7 GPRESSURE: 2395500 438.3 -77.0491 57.4018 50.8998 275.923 38.755 -37.2105 -89.458 -1294.47 PRESSAVG: 2395500 606.861 -71.143 26.9047 -71.143 543.859 -173.277 40.0251 -150.826 -1072.72 GPRESSAVG: 2395500 600.699 -61.7211 35.8603 -83.3147 540.787 -183.053 34.0134 -154.251 -1065.63 ENERGY: 2395500 6356.1227 12176.0172 5033.2313 233.7497 -113030.2133 844.6445 3.5593 0.0000 35036.3668 -53346.5219 306.9669 -88382.8887 -53163.5619 307.2823 -12362.1971 -193.4154 455802.2430 25.9998 25.2849 SMD 2395600 -18.449 -5.55843 -18.5086 0 0 -24.0968 PRESSURE: 2395600 -12004.8 -128.778 162.157 -128.778 -11521.3 -282.654 200.332 -295.433 -13483.5 GPRESSURE: 2395600 214.195 -101.98 110.266 -197.902 576.527 -61.6502 115.843 -223.366 -1385.82 PRESSAVG: 2395600 555.606 -93.4461 -62.3764 -93.4461 564.292 -5.914 -43.2536 0.426642 -1108.02 GPRESSAVG: 2395600 551.76 -96.6958 -67.2256 -91.3029 565.731 -0.0526093 -39.1818 0.804322 -1104.18 ENERGY: 2395600 6356.0791 12131.7265 5025.3191 268.3201 -113270.4266 1098.7897 1.8290 0.0000 35093.9207 -53294.4425 307.4711 -88388.3631 -53110.6323 307.9747 -12336.5437 -198.3650 455206.1939 3.9586 4.4382 SMD 2395700 -17.3418 -5.89999 -18.6093 0 -0 10.509 PRESSURE: 2395700 -11810 -322.089 -106.182 -322.089 -11074.7 -281.779 -106.645 -270.885 -12874.9 GPRESSURE: 2395700 696.171 -238.7 -26.42 -253.208 894.589 10.9505 -212.885 -154.397 -754.656 PRESSAVG: 2395700 471.01 -129.266 -27.7986 -129.266 523.163 -212.028 -21.2564 -206.406 -1075.18 GPRESSAVG: 2395700 470.515 -134.295 -19.2665 -128.219 529.39 -214.689 -34.189 -218.057 -1070.65 ENERGY: 2395700 6312.7511 12293.5204 5028.1725 262.6084 -113442.6245 1153.1240 1.5385 0.0000 35112.6800 -53278.2296 307.6355 -88390.9095 -53098.4301 308.6860 -11919.8647 278.7017 455257.8396 -27.0012 -23.5815 SMD 2395800 -16.8338 -6.64892 -18.88 0 -0 104.217 PRESSURE: 2395800 -11680 -307.556 82.2931 -307.556 -11294.5 -386.325 81.5664 -375.199 -12742.4 GPRESSURE: 2395800 957.409 -140.691 -146.584 -137.757 975.521 -283.782 -71.0316 -389.014 -574.96 PRESSAVG: 2395800 473.644 -103.229 -35.9555 -103.229 627.356 -177.597 -33.8117 -166.206 -1077.9 GPRESSAVG: 2395800 486.49 -100.983 -42.9415 -110.762 619.234 -185.83 -28.9585 -159.48 -1082.97 ENERGY: 2395800 6306.4736 12117.6875 5023.8726 233.0848 -113580.7244 1378.0678 3.4048 0.0000 35242.4435 -53275.6898 308.7724 -88518.1333 -53091.4988 308.1731 -11905.6284 452.6568 454642.4871 7.7011 7.5832 SMD 2395900 -16.3808 -6.80127 -18.9122 0 -0 115.041 PRESSURE: 2395900 -11453.8 -99.5481 232.821 -99.5481 -11688.9 117.085 237.691 127.491 -13141 GPRESSURE: 2395900 647.292 -23.4058 206.463 43.8618 512.333 1.57104 -9.15961 -82.0857 -1222.11 PRESSAVG: 2395900 583.784 -27.9787 45.2429 -27.9787 543.608 -109.894 48.7731 -99.1586 -1150.58 GPRESSAVG: 2395900 576.881 -24.8106 38.7959 -25.7118 551.131 -112.356 64.4628 -95.306 -1159.55 ENERGY: 2395900 6376.0426 12219.8810 5019.5272 242.9573 -113400.3817 1135.3077 4.7560 0.0000 35204.3584 -53197.5515 308.4387 -88401.9099 -53011.2920 308.6535 -12094.5549 -20.8275 455625.8080 -7.7292 -10.5113 SMD 2396000 -16.1266 -6.55105 -19.0165 0 -0 150.936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2396000 -11895.5 -285.493 -111.89 -285.493 -11509.7 -274.591 -103.219 -262.815 -13416.1 GPRESSURE: 2396000 369.496 -208.411 -49.6816 -233.219 734.231 -256.858 -45.663 -311.801 -1393.87 PRESSAVG: 2396000 634.65 -125.362 -12.5077 -125.362 632.441 -150.344 -4.29969 -136.997 -1249.25 GPRESSAVG: 2396000 636 -128.703 -0.478185 -126.276 626.473 -143.325 -23.8149 -136.447 -1243.44 TIMING: 2396000 CPU: 26075.5, 0.0229251/step Wall: 26075.5, 0.0229251/step, 30.968 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2396000 6316.2969 12168.6602 5028.2783 248.0841 -113058.8260 974.6501 2.3751 0.0000 35176.8387 -53143.6426 308.1976 -88320.4813 -52951.9472 308.8656 -12273.7749 -96.7133 456696.7878 5.9455 6.3455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2396000 WRITING COORDINATES TO DCD FILE AT STEP 2396000 WRITING COORDINATES TO RESTART FILE AT STEP 2396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2396000 FINISHED WRITING RESTART VELOCITIES SMD 2396100 -15.6954 -6.68718 -19.0572 0 -0 164.719 PRESSURE: 2396100 -11721.9 -182.759 -233.379 -182.759 -11244.5 -201.414 -219.962 -191.402 -13521.1 GPRESSURE: 2396100 422.868 -327.07 -99.5344 -265.761 851.7 -122.85 9.36314 -139.904 -1324.3 PRESSAVG: 2396100 494.493 -159.807 12.8846 -159.807 685.954 -147.916 23.6043 -137.163 -1128.07 GPRESSAVG: 2396100 493.449 -161.881 10.1661 -160.241 689.705 -143.287 29.2979 -140.063 -1124.73 ENERGY: 2396100 6341.9195 12232.6925 5009.6398 244.9852 -113525.0833 1226.5563 3.7727 0.0000 35358.1871 -53107.3301 309.7864 -88465.5173 -52915.7384 308.7457 -12162.4768 -16.5762 455669.0238 17.4605 19.4739 SMD 2396200 -16.0244 -6.50119 -18.8082 0 -0 77.8926 PRESSURE: 2396200 -11037.8 -243.222 -557.229 -243.222 -10797.1 -172.298 -547.13 -160.631 -13257.6 GPRESSURE: 2396200 809.763 -377.642 -395.185 -367.439 877.547 -227.529 -372.913 -287.305 -917.642 PRESSAVG: 2396200 645.456 -152.817 -50.3673 -152.817 558.826 -121.394 -36.2721 -108.081 -1163.08 GPRESSAVG: 2396200 648.024 -156.819 -50.7861 -144.76 559.887 -126.894 -33.7565 -104.373 -1174.39 ENERGY: 2396200 6216.7577 12079.5476 5062.3580 248.8364 -113435.4009 1314.2490 3.2559 0.0000 35246.4420 -53263.9543 308.8074 -88510.3963 -53077.5704 308.4910 -11697.4821 256.5560 455480.4610 13.7326 11.1747 SMD 2396300 -16.8576 -6.49203 -18.8465 0 -0 90.8473 PRESSURE: 2396300 -11200.5 -323.451 -178.111 -323.451 -11646.6 79.4858 -166.814 86.9004 -12839 GPRESSURE: 2396300 838.041 -246.926 -271.485 -96.4062 605.837 209.071 -101.049 133.21 -796.723 PRESSAVG: 2396300 687.365 -160.068 -65.5198 -160.068 635.921 -129.823 -53.9343 -118.86 -1282.94 GPRESSAVG: 2396300 688.841 -151.42 -64.2287 -169.209 632.872 -122.002 -49.9622 -121.44 -1272.89 ENERGY: 2396300 6226.4083 12234.7547 5049.9937 254.9889 -113382.5669 1265.7113 2.8077 0.0000 35152.6909 -53195.2114 307.9860 -88347.9023 -53008.2748 308.0705 -11895.3513 215.7185 456661.1609 13.4487 16.2745 SMD 2396400 -17.6036 -6.40326 -18.8939 0 -0 106.961 PRESSURE: 2396400 -11476.1 -298.321 -115.908 -298.321 -11788.5 -26.7124 -109.765 -23.5982 -13688.5 GPRESSURE: 2396400 525.786 -125.922 -169.386 -147.287 812.25 63.4553 -59.4345 24.8336 -1580.08 PRESSAVG: 2396400 673.639 -122.2 -106.482 -122.2 530.326 -68.7765 -97.8993 -63.1981 -1132.86 GPRESSAVG: 2396400 677.68 -120.104 -97.2201 -117.428 540.868 -76.2828 -103.86 -71.4433 -1147.6 ENERGY: 2396400 6416.2855 12216.2481 5043.6676 255.1105 -113649.6117 1382.6835 1.8872 0.0000 35079.1078 -53254.6214 307.3413 -88333.7292 -53070.3812 308.8979 -12317.7378 -80.6817 455053.3950 23.7015 23.6492 SMD 2396500 -18.2613 -5.99975 -18.9787 0 -0 136.081 PRESSURE: 2396500 -11005.2 -275.955 -311.906 -275.955 -11712.6 -156.024 -303.23 -162.75 -13227.5 GPRESSURE: 2396500 1152.38 -228.092 -32.6942 -46.1308 861.461 -131.543 -26.2516 -93.7154 -1023.71 PRESSAVG: 2396500 739.817 -37.2784 -64.0513 -37.2784 551.823 4.97906 -55.9988 3.66318 -1297.08 GPRESSAVG: 2396500 737.858 -39.3343 -81.2449 -39.638 552.159 12.3704 -51.3944 9.8625 -1287.79 ENERGY: 2396500 6307.0275 12276.9616 5019.3107 256.7151 -113538.3375 1351.5524 2.2167 0.0000 35107.6272 -53216.9264 307.5912 -88324.5536 -53026.4333 308.7144 -11981.7665 330.0416 454742.9638 -1.8136 0.7438 SMD 2396600 -18.2392 -5.75212 -18.7968 0 -0 72.5269 PRESSURE: 2396600 -11688.3 -188.413 -414.253 -188.413 -12245.4 -145.413 -404.938 -149.828 -13267.8 GPRESSURE: 2396600 756.792 -236.937 -226.537 -249.143 389.657 -67.9358 -192.355 -101.474 -895.003 PRESSAVG: 2396600 653.696 -76.6966 -142.304 -76.6966 537.678 -82.3615 -133.883 -90.1612 -1169.64 GPRESSAVG: 2396600 644.907 -76.0243 -128.551 -76.3555 540.54 -87.4295 -142.489 -80.4064 -1164.91 ENERGY: 2396600 6294.6318 12344.7941 4960.4150 242.8446 -113616.4933 1233.9225 2.1195 0.0000 35307.7696 -53229.9962 309.3447 -88537.7658 -53046.6047 308.7487 -12400.4847 83.8153 454738.4739 7.2450 6.8442 SMD 2396700 -17.7136 -6.04338 -18.5395 0 0 -17.2067 PRESSURE: 2396700 -11633.7 -45.1163 119.551 -45.1163 -12447.2 35.9358 126.036 36.765 -13574.9 GPRESSURE: 2396700 639.415 -253.156 -79.8417 -294.146 335.514 32.8344 48.4525 -97.2075 -1160.41 PRESSAVG: 2396700 731.495 -31.3176 -70.9188 -31.3176 505.279 -122.281 -64.596 -121.979 -1139.01 GPRESSAVG: 2396700 732.094 -38.211 -79.1046 -23.0469 497.068 -119.935 -53.8825 -133.669 -1145.54 ENERGY: 2396700 6385.8501 12224.2471 5037.4354 269.0274 -113508.3402 1192.8611 1.5091 0.0000 35133.1489 -53264.2610 307.8148 -88397.4099 -53076.5340 308.8055 -12551.9422 -61.8256 455645.1476 32.5879 27.8751 SMD 2396800 -17.4174 -6.47174 -18.2597 0 0 -114.755 PRESSURE: 2396800 -11961 87.896 -232.865 87.896 -12046.5 -187.539 -226.982 -180.407 -14239.2 GPRESSURE: 2396800 147.2 -18.8515 -330.442 -51.1246 574.19 -87.4102 -126.704 -218.259 -1662.52 PRESSAVG: 2396800 618.544 -27.4292 -62.3365 -27.4292 612.914 -122.179 -58.0011 -118.015 -1154.88 GPRESSAVG: 2396800 616.034 -25.136 -60.6369 -28.9557 608.16 -122.616 -68.0086 -115.848 -1156.57 ENERGY: 2396800 6404.8701 12263.4879 5046.4472 245.5745 -113522.9536 1049.6510 1.5658 0.0000 35218.5082 -53292.8489 308.5627 -88511.3571 -53102.5605 309.0789 -12748.9139 -313.7084 455285.9358 25.5246 22.5424 SMD 2396900 -17.4387 -6.55902 -18.4607 0 0 -45.2517 PRESSURE: 2396900 -11610.3 69.0381 -286.419 69.0381 -11591.8 186.496 -280.684 200.142 -13779.3 GPRESSURE: 2396900 348.56 -5.3136 -159.402 96.9588 687.17 -88.6863 -88.5177 18.6535 -1558.6 PRESSAVG: 2396900 720.902 0.45757 -2.02442 0.45757 546.762 -59.4645 3.79423 -46.3799 -1312.26 GPRESSAVG: 2396900 727.5 9.37807 7.39559 7.27868 538.317 -58.3439 9.90849 -46.2496 -1309.01 ENERGY: 2396900 6331.4646 12291.1862 5008.2984 245.3574 -113392.7296 1174.2196 2.2156 0.0000 35006.3412 -53333.6465 306.7038 -88339.9877 -53144.7826 308.3782 -12327.1379 -174.2889 454969.4052 -14.8661 -14.3989 SMD 2397000 -17.8286 -6.41384 -18.5188 0 0 -25.4323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2397000 -11213.3 -0.082353 -352.146 -0.0823529 -10853.8 64.009 -353.242 69.9274 -13311.6 GPRESSURE: 2397000 840.175 -42.1274 -145.573 0.812818 1018.29 -89.7572 -253.739 -122.911 -1319.39 PRESSAVG: 2397000 728.506 -86.9265 -48.6866 -86.9265 599.289 -73.6375 -47.3882 -66.1663 -1344.73 GPRESSAVG: 2397000 726.865 -90.0924 -57.6639 -105.938 602.81 -75.3314 -50.6447 -66.4235 -1345.21 TIMING: 2397000 CPU: 26098.4, 0.0228927/step Wall: 26098.4, 0.0228927/step, 30.9179 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2397000 6268.0442 12188.5804 5053.8284 241.7245 -113407.5838 1155.1521 2.6414 0.0000 35096.1300 -53401.4829 307.4905 -88497.6129 -53204.8700 308.0437 -11792.9023 179.6909 454802.5177 -5.6459 -5.1801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2397000 WRITING COORDINATES TO DCD FILE AT STEP 2397000 WRITING COORDINATES TO RESTART FILE AT STEP 2397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2397000 FINISHED WRITING RESTART VELOCITIES SMD 2397100 -17.8199 -6.56011 -17.8808 0 0 -247.418 PRESSURE: 2397100 -11569.6 4.91132 -285.403 4.91132 -10920 -200.968 -277.838 -200.528 -13156.8 GPRESSURE: 2397100 777.887 24.5499 127.776 188.445 1153.43 -456.163 -125.573 -107.765 -940.443 PRESSAVG: 2397100 607.621 4.82067 48.8948 4.82067 581.613 -144.106 50.0975 -140.734 -1256.19 GPRESSAVG: 2397100 611.855 -7.93992 48.0032 16.8185 581.231 -142.186 48.7923 -128.352 -1245.82 ENERGY: 2397100 6382.8135 12166.8417 5043.8649 244.9691 -113422.7200 1072.5257 2.6049 0.0000 35099.0801 -53410.0202 307.5163 -88509.1002 -53225.3905 307.4807 -11882.1262 330.2916 454053.6203 -22.3175 -17.5770 SMD 2397200 -17.62 -6.60157 -18.2052 0 0 -135.058 PRESSURE: 2397200 -12166.6 -343.621 -37.9343 -343.621 -11484 -75.4991 -39.2967 -74.0786 -13259.7 GPRESSURE: 2397200 291.565 -118.006 -73.924 -134.011 495.028 -153.45 -76.8291 -95.5663 -1358.08 PRESSAVG: 2397200 592.636 -10.3955 -13.4427 -10.3955 511.098 -102.825 -10.5696 -100.372 -1136.13 GPRESSAVG: 2397200 592.071 4.26284 -17.7739 -10.5245 515.715 -108.083 -9.80078 -104.461 -1145.53 ENERGY: 2397200 6360.9802 12148.9942 5080.6522 254.0131 -113462.1602 992.5699 0.9044 0.0000 35255.3292 -53368.7171 308.8853 -88624.0463 -53180.5296 307.8869 -12303.4566 -190.4954 455772.8560 -10.8001 -12.5805 SMD 2397300 -17.6199 -6.06168 -18.1597 0 0 -151.224 PRESSURE: 2397300 -12397.6 -498.639 139.374 -498.639 -11595 -293.755 147.04 -290.285 -13259.9 GPRESSURE: 2397300 210.866 -277.966 58.957 -254.458 424.758 -118.052 60.1957 -191.802 -1385.19 PRESSAVG: 2397300 372.562 -139.432 -54.7843 -139.432 694.705 -132.91 -53.8228 -130.895 -1039.92 GPRESSAVG: 2397300 374.874 -139.694 -55.0002 -125.613 701.455 -132.283 -49.6007 -129.428 -1041.76 ENERGY: 2397300 6317.1000 12256.3458 5039.1931 249.7337 -113635.5480 1192.4820 0.3660 0.0000 35128.7260 -53451.6014 307.7760 -88580.3274 -53260.8611 308.2614 -12417.5172 -249.8566 455742.3109 9.1166 11.5241 SMD 2397400 -17.5836 -6.36625 -18.7864 0 -0 66.1473 PRESSURE: 2397400 -11777.1 -351.896 186.823 -351.896 -11514.2 -424.831 190.218 -417.362 -12805.3 GPRESSURE: 2397400 762.976 -164.894 171.261 -204.41 929.193 -120.797 -76.4398 -191.614 -691.925 PRESSAVG: 2397400 479.8 -112.615 -113.579 -112.615 616.793 -174.11 -108.712 -171.01 -1127.45 GPRESSAVG: 2397400 474.461 -110.541 -114.396 -127.221 609.568 -168.18 -113.756 -160.373 -1117.28 ENERGY: 2397400 6299.4879 12113.8990 5005.4150 272.5010 -113475.4416 1228.1935 0.8320 0.0000 35097.5063 -53457.6068 307.5025 -88555.1131 -53274.8734 308.4211 -12032.1777 333.4147 454920.7126 -10.2865 -11.0825 SMD 2397500 -17.7395 -6.75286 -18.9418 0 -0 119.768 PRESSURE: 2397500 -11098.1 -40.1786 81.355 -40.1786 -11439.5 104.468 80.7947 110.746 -13377.6 GPRESSURE: 2397500 1017.81 103.024 -25.3484 -34.7046 825.47 297.846 -82.7487 205.743 -1150.45 PRESSAVG: 2397500 510.884 -99.5992 -52.8194 -99.5992 532.967 -121.395 -51.1709 -113.885 -1056.34 GPRESSAVG: 2397500 508.595 -111.79 -43.2222 -97.8379 534.736 -122.438 -53.2542 -125.234 -1061.66 ENERGY: 2397500 6380.9978 12260.3380 4956.9691 253.3317 -113613.0786 1324.3827 1.7918 0.0000 35074.4215 -53360.8460 307.3003 -88435.2675 -53177.9329 307.0480 -11971.7509 230.9427 454752.5171 -4.1614 -6.1094 SMD 2397600 -17.8815 -6.39822 -18.6777 0 -0 27.6807 PRESSURE: 2397600 -12112.2 -296.759 -78.4169 -296.759 -12186.4 8.4103 -75.2389 19.2019 -13657.5 GPRESSURE: 2397600 -169.393 -80.8494 -243.187 -190.019 -135.746 16.3049 45.3538 109.904 -1609.5 PRESSAVG: 2397600 558.761 4.431 -9.99156 4.431 590.327 -66.7461 -6.50636 -58.138 -1124.37 GPRESSAVG: 2397600 563.019 14.8332 -16.4145 7.07688 593.627 -65.257 -9.87861 -74.0493 -1127.17 ENERGY: 2397600 6449.6797 12152.3981 4994.2308 257.5394 -113296.4194 901.9374 1.0100 0.0000 35127.5275 -53412.0965 307.7655 -88539.6240 -53219.9047 308.0849 -12652.0156 -638.2139 455384.2784 8.2389 9.8248 SMD 2397700 -18.0323 -5.8038 -18.2651 0 0 -115.995 PRESSURE: 2397700 -11781.2 -512.386 -400.607 -512.386 -11524.8 -14.8761 -391.935 -3.21514 -13091.1 GPRESSURE: 2397700 297.635 -57.8929 -247.132 -290.515 616.365 -44.2335 -166.484 -17.9003 -898.035 PRESSAVG: 2397700 619.637 -44.3058 -43.0108 -44.3058 499.818 -105.462 -37.3866 -96.4408 -1098.08 GPRESSAVG: 2397700 619.043 -49.5251 -42.3076 -45.0616 511.504 -116.714 -21.8947 -76.9169 -1098.33 ENERGY: 2397700 6393.7300 12252.6024 4988.6194 237.0329 -113458.4480 1007.7561 0.9355 0.0000 35153.7509 -53424.0208 307.9953 -88577.7716 -53239.9508 308.3718 -12132.3674 5.3218 455226.7361 7.1261 10.7379 SMD 2397800 -18.3014 -6.4022 -18.0627 0 0 -186.644 PRESSURE: 2397800 -11907 -515.171 -155.765 -515.171 -12253 -186.414 -148.025 -176.284 -13613 GPRESSURE: 2397800 276.011 -120.839 -11.5543 -106.369 163.541 -266.894 7.70017 -161.741 -1426.45 PRESSAVG: 2397800 540.385 -62.5553 23.4142 -62.5553 609.899 -77.1962 32.1443 -67.7745 -1051.49 GPRESSAVG: 2397800 542.106 -54.9201 31.6654 -59.7777 595.327 -70.0895 29.809 -79.2408 -1048.28 ENERGY: 2397800 6374.8437 12224.9510 5070.2192 237.1932 -113404.7022 966.8353 0.9827 0.0000 35174.4145 -53355.2626 308.1763 -88529.6771 -53163.9833 308.1977 -12590.9662 -328.9652 454665.4480 32.9325 29.7190 SMD 2397900 -18.2277 -6.6603 -18.242 0 0 -124.727 PRESSURE: 2397900 -11642.1 -401.863 260.598 -401.863 -11943.9 -324.324 259.937 -307.333 -13239.9 GPRESSURE: 2397900 583.808 -173.031 279.886 -169.79 729.683 -330.539 275.799 0.725731 -1064.57 PRESSAVG: 2397900 570.724 -148.342 3.70742 -148.342 472.415 -110.238 5.66982 -97.3016 -1086.38 GPRESSAVG: 2397900 569.023 -148.133 -7.38108 -159.212 473.421 -106.844 7.70406 -86.4444 -1088.84 ENERGY: 2397900 6393.6222 12286.4083 4974.8649 239.1900 -113465.0040 1085.9015 1.9396 0.0000 35141.9021 -53341.1754 307.8915 -88483.0775 -53158.6301 308.2545 -12275.2656 82.9738 454200.2501 -14.4133 -15.4640 SMD 2398000 -18.3141 -5.74511 -17.6857 0 0 -318.307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2398000 -11042.7 -366.24 121.701 -366.24 -11847.6 -320.283 163.848 -319.485 -12988.2 GPRESSURE: 2398000 941.653 -393.928 58.5721 -223.946 588.737 -264.096 208.929 -208.072 -978.702 PRESSAVG: 2398000 605.885 -16.3791 92.8501 -16.3791 570.921 -177.967 103.827 -164.742 -1119.73 GPRESSAVG: 2398000 604.003 -20.276 89.3782 -20.2134 568.364 -179.737 95.329 -176.012 -1114.35 TIMING: 2398000 CPU: 26121.4, 0.0229608/step Wall: 26121.4, 0.0229608/step, 31.0035 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2398000 6373.5332 12235.4091 5014.3140 232.2416 -113483.0059 1131.3136 0.9618 0.0000 35190.4186 -53304.8139 308.3166 -88495.2325 -53117.2855 308.4295 -11959.4944 183.8957 454655.7889 19.0245 19.3375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2398000 WRITING COORDINATES TO DCD FILE AT STEP 2398000 WRITING COORDINATES TO RESTART FILE AT STEP 2398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2398000 FINISHED WRITING RESTART VELOCITIES SMD 2398100 -18.0998 -6.27735 -18.0194 0 0 -202.746 PRESSURE: 2398100 -11537.8 -126.065 -340.763 -126.065 -12144.2 -44.5155 -333.142 -32.1036 -13971.5 GPRESSURE: 2398100 230.43 90.8152 -168.48 7.96638 129.431 -226.92 -341.045 -171.184 -1660.1 PRESSAVG: 2398100 604.923 -71.7935 -5.0386 -71.7935 434.302 -96.4944 16.9853 -91.5926 -1156.41 GPRESSAVG: 2398100 609.929 -77.5985 6.50145 -56.5437 440.992 -99.0108 18.6259 -87.5683 -1161.1 ENERGY: 2398100 6391.9501 12062.1542 5022.5506 241.7066 -113367.4395 1005.0254 1.1998 0.0000 35328.1422 -53314.7107 309.5232 -88642.8529 -53125.9781 309.0142 -12551.1793 -433.4127 455257.8471 -39.0605 -36.7249 SMD 2398200 -18.0097 -6.37283 -18.1739 0 0 -149.422 PRESSURE: 2398200 -11139 -156.53 -358.592 -156.53 -11577 -208.96 -349.223 -197.67 -13025.1 GPRESSURE: 2398200 777.263 -141.171 -423.353 -118.031 708.928 -214.383 -215.995 -487.633 -826.558 PRESSAVG: 2398200 575.814 -116.331 -88.9329 -116.331 426.791 -111.828 -80.5475 -101.412 -1021.02 GPRESSAVG: 2398200 577.444 -110.073 -88.3684 -123.572 428.514 -116.283 -87.7599 -95.8516 -1022.74 ENERGY: 2398200 6351.3348 12233.6635 4976.9969 236.1461 -113395.3149 1170.1407 1.6769 0.0000 35140.8919 -53284.4641 307.8826 -88425.3560 -53093.6995 308.7515 -11913.7018 219.8778 453956.4992 -6.1375 -5.5943 SMD 2398300 -17.8165 -5.91605 -18.8961 0 -0 101.114 PRESSURE: 2398300 -11225 -321.971 195.234 -321.971 -11759.2 -69.1428 190.702 -58.5641 -13502.7 GPRESSURE: 2398300 872.475 -2.27307 9.95366 -189.56 824.902 -98.0146 239.931 -192.417 -1067.72 PRESSAVG: 2398300 629.652 -110.369 -36.0893 -110.369 437.903 -253.912 -33.3714 -243.511 -1147.22 GPRESSAVG: 2398300 625.394 -112.005 -34.2091 -107.877 436.86 -245.581 -28.4583 -241.646 -1141.86 ENERGY: 2398300 6338.8734 12014.3583 5024.3749 231.6678 -113695.5313 1167.3108 0.6561 0.0000 35563.0260 -53355.2641 311.5811 -88918.2901 -53164.3185 309.1387 -12162.3313 209.8845 454125.8781 -26.5564 -26.5366 SMD 2398400 -17.861 -6.00299 -18.8009 0 -0 67.6975 PRESSURE: 2398400 -11446 -100.356 109.287 -100.356 -11930.8 134.219 108.08 137.459 -13636.2 GPRESSURE: 2398400 713.77 -65.166 213.353 36.1961 199.028 143.469 223.789 57.8296 -1399.77 PRESSAVG: 2398400 746.942 -123.195 39.6986 -123.195 459.408 -94.3629 35.8121 -85.4077 -1201.98 GPRESSAVG: 2398400 744.373 -122.944 22.4864 -120.685 449.402 -87.737 50.9706 -91.9199 -1200.42 ENERGY: 2398400 6404.1127 12262.3444 5053.5465 250.3602 -113235.9140 958.5195 1.2585 0.0000 34937.6028 -53368.1693 306.1015 -88305.7721 -53180.4895 308.6459 -12337.7051 -162.3243 454560.7560 1.4583 -2.2143 SMD 2398500 -17.7149 -5.8833 -18.8115 0 -0 71.0524 PRESSURE: 2398500 -11109.7 193.841 308.042 193.841 -11193.2 -60.5053 312.535 -54.9349 -13307.1 GPRESSURE: 2398500 924.906 220.935 124.985 55.8317 820.982 -154.193 335.634 -52.7841 -1206.84 PRESSAVG: 2398500 687.126 -33.4822 -17.2611 -33.4822 521.108 -143.7 -16.0343 -139.231 -1148.11 GPRESSAVG: 2398500 693.427 -41.5137 -13.3053 -43.0788 521.82 -150.823 -17.6087 -150.504 -1155.48 ENERGY: 2398500 6367.9163 12244.3841 5050.1451 247.0353 -113531.1405 1359.8933 1.9510 0.0000 34929.3980 -53330.4174 306.0297 -88259.8154 -53152.7334 307.9790 -11870.0160 179.6830 454540.0446 20.0419 19.9233 SMD 2398600 -17.7944 -5.97136 -18.8256 0 -0 75.601 PRESSURE: 2398600 -11412.9 -503.734 -22.6776 -503.734 -11600.6 -24.243 -23.9512 -18.8503 -13420.6 GPRESSURE: 2398600 928.674 -340.52 164.91 -283.407 555.397 -36.0578 72.6371 128.336 -1097.5 PRESSAVG: 2398600 612.685 -83.739 23.376 -83.739 509.856 -51.9705 27.4679 -46.0257 -1185.79 GPRESSAVG: 2398600 615.046 -78.7901 21.1022 -88.8282 518.059 -59.4537 20.7872 -31.2709 -1184.86 ENERGY: 2398600 6357.3030 12212.2299 5046.0737 233.9159 -113586.4253 1381.2687 1.0983 0.0000 35076.0749 -53278.4609 307.3148 -88354.5358 -53099.6254 307.7452 -12144.6888 128.8562 455450.1154 -21.0827 -17.2516 SMD 2398700 -17.9904 -6.0556 -18.8674 0 -0 89.7534 PRESSURE: 2398700 -11103.7 -318.711 110.742 -318.711 -11545.8 -45.0116 108.718 -44.1073 -13322.1 GPRESSURE: 2398700 1226.8 -337.168 108.421 -95.3649 868.463 63.242 137.747 -23.7159 -853.057 PRESSAVG: 2398700 620.855 -285.416 -111.915 -285.416 418.644 -64.344 -115.701 -59.2473 -1006.18 GPRESSAVG: 2398700 620.963 -285.28 -98.0814 -270.497 421.443 -56.7467 -117.245 -66.8154 -1003.48 ENERGY: 2398700 6396.0649 12118.8578 5032.5312 246.7384 -113689.1489 1493.1871 0.4410 0.0000 35092.8071 -53308.5213 307.4614 -88401.3284 -53134.5131 308.1413 -11990.4996 414.0682 454319.9046 11.1054 12.9749 SMD 2398800 -18.1762 -6.11465 -18.8665 0 -0 89.1215 PRESSURE: 2398800 -11977.4 -153.857 351.992 -153.857 -12234.8 -116.675 362.48 -108.278 -13349.2 GPRESSURE: 2398800 414.471 -20.1415 147.71 -7.98532 301.284 26.5327 229.368 -161.013 -1338.09 PRESSAVG: 2398800 716.153 -210.269 71.12 -210.269 529.166 -46.2674 75.7761 -40.8995 -1256.21 GPRESSAVG: 2398800 712.95 -202.749 61.3705 -212.266 527.069 -42.4806 69.3889 -48.9277 -1262.82 ENERGY: 2398800 6410.1262 12344.6497 4976.5011 250.3919 -113539.7881 1213.8307 1.6240 0.0000 34957.4637 -53385.2010 306.2756 -88342.6647 -53201.8050 308.7743 -12520.4599 -207.4433 455207.7856 -3.6311 -7.5985 SMD 2398900 -17.9787 -6.24096 -18.8635 0 -0 87.7262 PRESSURE: 2398900 -12204 -135.121 168.952 -135.121 -11798.4 -106.716 179.324 -91.837 -13454.6 GPRESSURE: 2398900 483.827 -48.509 32.8758 105.029 617.858 -84.9012 45.4058 -51.0016 -1214.9 PRESSAVG: 2398900 571.548 -65.6721 23.4649 -65.6721 639.347 -83.4687 34.4726 -71.5692 -1149.51 GPRESSAVG: 2398900 572.08 -72.2809 31.8795 -62.5455 633.068 -92.0439 32.9033 -46.3464 -1142.65 ENERGY: 2398900 6323.7948 12205.4834 5025.2214 254.1308 -113503.3245 1292.6350 1.4198 0.0000 35037.7245 -53362.9149 306.9788 -88400.6394 -53177.6674 308.9998 -12485.6977 -37.7390 454548.8267 20.4619 20.8333 SMD 2399000 -17.7969 -6.3346 -18.8506 0 -0 82.8874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2399000 -11639.2 -25.0775 -84.3376 -25.0775 -11708.4 353.111 -67.0177 359.273 -12967.1 GPRESSURE: 2399000 630.651 59.9175 -225.53 42.9219 650.822 249.75 -220.923 116.353 -966.042 PRESSAVG: 2399000 573.135 -56.3789 73.3507 -56.3789 611.525 -32.401 83.5314 -22.7021 -1166.05 GPRESSAVG: 2399000 570.672 -61.9457 64.3187 -59.4206 608.585 -29.3103 84.075 -35.6886 -1170.45 TIMING: 2399000 CPU: 26144.3, 0.0229524/step Wall: 26144.3, 0.0229524/step, 30.9858 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2399000 6321.2208 12206.1355 5010.0503 262.2670 -113583.0492 1353.7853 2.0305 0.0000 35072.8262 -53354.7335 307.2863 -88427.5597 -53165.3255 307.4840 -12104.8801 105.1439 455175.2049 6.2022 2.9368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2399000 WRITING COORDINATES TO DCD FILE AT STEP 2399000 WRITING COORDINATES TO RESTART FILE AT STEP 2399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2399000 FINISHED WRITING RESTART VELOCITIES SMD 2399100 -17.566 -6.46569 -18.8733 0 -0 90.429 PRESSURE: 2399100 -12298.4 380.168 -281.443 380.168 -11763.9 -214.549 -271.462 -205.764 -13387.4 GPRESSURE: 2399100 199.111 231.298 -104.194 326.415 406.424 -243.235 5.77314 -185.333 -1241.56 PRESSAVG: 2399100 600.266 30.6027 -85.7748 30.6027 530.706 -141.537 -73.2963 -134.474 -1125.73 GPRESSAVG: 2399100 599.015 24.277 -64.8272 21.9254 527.209 -150.366 -70.41 -140.054 -1127.66 ENERGY: 2399100 6365.2870 12147.9987 5017.0163 248.6922 -113607.1155 1310.3867 2.4401 0.0000 35161.2143 -53354.0803 308.0607 -88515.2946 -53164.7075 308.1272 -12483.2408 -212.0095 455944.1589 1.7481 -0.4790 SMD 2399200 -17.2413 -6.2493 -18.4211 0 0 -67.0253 PRESSURE: 2399200 -11741.8 265.854 225.842 265.854 -11713.8 -365.364 240.218 -363.221 -12497.6 GPRESSURE: 2399200 804.718 201.642 237.955 70.9712 800.604 -58.6374 354.162 -126.132 -550.676 PRESSAVG: 2399200 417.145 -8.20823 92.3509 -8.20823 504.841 41.4064 106.478 46.1231 -964.399 GPRESSAVG: 2399200 423.721 3.19367 76.1422 -10.2535 511.723 49.1152 107.562 59.7638 -959.989 ENERGY: 2399200 6324.7752 12179.6267 5015.1017 259.7376 -113791.1365 1574.3223 3.1880 0.0000 35136.2540 -53298.1309 307.8420 -88434.3850 -53119.0616 307.6133 -11984.3825 351.5487 455037.4764 -14.1375 -8.1819 LDB: ============= START OF LOAD BALANCING ============== 26156.5 LDB: ============== END OF LOAD BALANCING =============== 26156.5 SMD 2399300 -17.4388 -6.3971 -18.5099 0 0 -36.5003 PRESSURE: 2399300 -12065.7 308.108 132.954 308.108 -11262.9 -41.0479 147.127 -38.2255 -12583.7 GPRESSURE: 2399300 403.33 209.852 237.478 214.876 924.162 -29.6692 138.992 -121.995 -681.14 PRESSAVG: 2399300 526.667 64.1866 -15.4147 64.1866 529.668 -58.6435 -0.486372 -55.2937 -1063.13 GPRESSAVG: 2399300 526.664 63.3867 -22.4864 70.2809 522.256 -51.8748 0.930023 -62.6188 -1068.67 ENERGY: 2399300 6361.9012 12145.7676 4986.7309 252.0524 -113643.3986 1436.1617 2.0039 0.0000 35116.6613 -53342.1196 307.6703 -88458.7809 -53158.6552 308.0170 -11970.7653 215.4507 454868.7185 -2.2655 -6.5823 LDB: ============= START OF LOAD BALANCING ============== 26158.8 LDB: TIME 26158.8 LOAD: AVG 1.5152 MAX 1.56362 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23253 LDB: TIME 26158.8 LOAD: AVG 1.5152 MAX 1.56362 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23253 LDB: ============== END OF LOAD BALANCING =============== 26158.8 SMD 2399400 -17.8222 -6.29529 -19.0325 0 -0 144.699 PRESSURE: 2399400 -11958.1 -256.171 -56.0219 -256.171 -11315.3 -226.797 -38.2626 -215.552 -12582.7 GPRESSURE: 2399400 591.634 -83.853 -93.0691 -116.626 927.268 -38.8326 69.9938 -191.06 -479.629 PRESSAVG: 2399400 566.943 -64.8384 32.4047 -64.8384 460.483 -37.8623 47.3414 -29.6052 -1067.29 GPRESSAVG: 2399400 554.881 -67.2979 33.4991 -61.5777 469.529 -55.3925 42.069 -35.9917 -1063.7 ENERGY: 2399400 6268.7116 12343.7548 4968.7988 243.1141 -113539.6755 1192.3797 3.6924 0.0000 35116.0401 -53403.1839 307.6649 -88519.2240 -53213.9652 307.2509 -11952.0723 346.4242 454473.8756 -13.2881 -13.0954 SMD 2399500 -17.9229 -6.50256 -18.9664 0 -0 121.391 PRESSURE: 2399500 -12059.8 -169.657 124.438 -169.657 -11343 -0.323827 137.966 7.50798 -12723.9 GPRESSURE: 2399500 567.953 4.30053 55.9598 7.57892 730.683 64.8574 28.8455 52.5232 -676.358 PRESSAVG: 2399500 434.639 -71.8151 -16.9474 -71.8151 639.058 -46.8247 -1.82789 -37.9542 -1100.47 GPRESSAVG: 2399500 440.103 -65.5583 -11.0372 -68.4993 639.068 -33.3717 3.60395 -32.6424 -1089.93 ENERGY: 2399500 6341.2789 12332.8534 4993.3139 246.6248 -113765.0353 1341.9223 1.8940 0.0000 35083.3123 -53423.8357 307.3782 -88507.1480 -53236.1387 308.0453 -12042.2444 207.4260 455241.7194 -8.9253 -3.5876 SMD 2399600 -17.3768 -6.52481 -18.826 0 -0 72.2743 PRESSURE: 2399600 -11786.3 -73.6812 287.47 -73.6812 -11603.4 105.84 306.529 118.431 -12869.8 GPRESSURE: 2399600 397.913 -53.1864 338.129 -22.8397 513.844 101.028 170.369 136.281 -862.592 PRESSAVG: 2399600 537.361 -32.2478 60.1575 -32.2478 621.453 -20.1773 74.5826 -9.96199 -1164.74 GPRESSAVG: 2399600 544.362 -33.3785 57.3689 -30.9071 624.497 -24.7076 67.0242 -9.45241 -1176.87 ENERGY: 2399600 6400.3305 12236.9108 5007.5783 248.1048 -113880.8526 1438.9436 2.7265 0.0000 35097.3979 -53448.8604 307.5016 -88546.2582 -53265.8630 308.6000 -12086.5178 16.3883 455751.4329 -1.9739 -2.6698 SMD 2399700 -16.8596 -6.61919 -18.8526 0 -0 81.1356 PRESSURE: 2399700 -11540.4 441.197 -264.077 441.197 -11772 -201.397 -248.515 -196.631 -12739.3 GPRESSURE: 2399700 604.008 209.935 -217.491 359.316 868.733 -237.378 -171.572 -199.383 -774.567 PRESSAVG: 2399700 470.446 95.6117 5.57257 95.6117 588.971 -40.8705 27.6903 -30.5788 -1047.32 GPRESSAVG: 2399700 463.017 91.8872 9.26045 87.1666 595.495 -43.4803 28.6095 -29.7601 -1041.87 ENERGY: 2399700 6383.7002 12283.3372 5069.6602 233.8709 -113981.0620 1464.7864 1.8035 0.0000 35131.7237 -53412.1799 307.8023 -88543.9036 -53230.8555 308.2325 -12017.2358 232.7246 454942.2404 4.0335 5.5456 SMD 2399800 -16.8858 -6.47331 -18.8091 0 -0 65.6941 PRESSURE: 2399800 -11720 131.166 -26.1445 131.166 -12087.2 119.334 -15.4037 133.973 -12940.7 GPRESSURE: 2399800 386.539 0.940991 -48.7814 -61.6101 519.311 -119.758 -101.088 -7.23965 -818.87 PRESSAVG: 2399800 453.989 72.0862 24.3667 72.0862 553.825 -40.2332 35.505 -28.6736 -1069.54 GPRESSAVG: 2399800 460.477 74.721 27.8889 72.2019 549.308 -32.8387 39.2635 -32.8917 -1066.88 ENERGY: 2399800 6404.1288 12211.2830 4999.2839 243.2147 -113582.9314 1233.2757 1.3731 0.0000 35106.3259 -53384.0464 307.5798 -88490.3723 -53204.3595 308.6164 -12249.2872 28.9931 455134.8161 -20.5753 -19.0328 SMD 2399900 -16.874 -6.38445 -18.9745 0 -0 122.817 PRESSURE: 2399900 -12334.6 336.521 136.56 336.521 -12172.6 173.673 136.457 185.672 -13892.1 GPRESSURE: 2399900 -0.822 123.72 -84.3431 94.9451 71.7623 40.5111 125.194 144.93 -1569.24 PRESSAVG: 2399900 480.004 15.1256 110.768 15.1256 599.956 72.6084 113.585 88.1638 -1053.32 GPRESSAVG: 2399900 480.552 4.56134 105.629 23.5239 593.809 73.0433 107.718 86.0295 -1063.58 ENERGY: 2399900 6387.8173 12284.9126 5002.8173 239.2757 -113429.9051 961.5928 0.8751 0.0000 35173.0932 -53379.5212 308.1648 -88552.6143 -53192.2673 308.7369 -12799.7542 -499.4336 455084.2344 8.8797 3.5927 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2400000 -16.7854 -6.73928 -18.6568 0 -0 12.0946 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2400000 -11796.2 110.102 102.836 110.102 -11149.3 450.658 101.825 472.517 -13799.8 GPRESSURE: 2400000 818.444 104.35 94.4162 -99.3419 969.922 64.678 76.9559 232.314 -1321.65 PRESSAVG: 2400000 648.372 131.422 63.863 131.422 731.14 -24.5265 65.5442 -8.03493 -1267.42 GPRESSAVG: 2400000 637.643 136.603 66.5364 130.058 726.898 -29.5776 68.0792 -6.68129 -1266.36 TIMING: 2400000 CPU: 26167.2, 0.0229144/step Wall: 26167.2, 0.0229144/step, 30.9281 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400000 6275.1826 12290.8692 5013.1296 242.1638 -113627.2794 1229.6794 1.7277 0.0000 35169.7426 -53404.7846 308.1354 -88574.5272 -53211.9805 308.3523 -12248.4262 155.5721 454987.4789 37.3631 32.7267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400000 WRITING COORDINATES TO DCD FILE AT STEP 2400000 WRITING COORDINATES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART VELOCITIES SMD 2400100 -16.6872 -6.76717 -19.0623 0 -0 152.607 PRESSURE: 2400100 -11493.7 14.6723 -347.199 14.6723 -10886.4 229.462 -341.764 243.778 -13051 GPRESSURE: 2400100 680.513 30.9012 -142.125 -141.496 1315.54 100.974 -34.4785 -155.116 -873.468 PRESSAVG: 2400100 529.241 58.0399 -24.8611 58.0399 616.765 -10.4214 -22.4959 8.33742 -1231.71 GPRESSAVG: 2400100 537.09 56.3212 -28.5099 53.6777 614.999 7.38569 -17.858 -0.469213 -1225.98 ENERGY: 2400100 6338.5933 12154.8189 5058.2147 232.7096 -113864.9764 1510.1240 1.2925 0.0000 35168.3946 -53400.8287 308.1236 -88569.2233 -53215.9054 308.2989 -11810.3336 374.1951 455582.2953 -28.5667 -24.6301 SMD 2400200 -16.882 -6.64147 -19.2429 0 -0 215.014 PRESSURE: 2400200 -11733 258.995 -150.016 258.995 -11350.7 10.0813 -137.178 22.8681 -13566.2 GPRESSURE: 2400200 233.832 229.178 -88.3522 104.002 537.969 117.033 -51.0899 -246.428 -1172.73 PRESSAVG: 2400200 495.527 59.9411 -30.5137 59.9411 713.887 75.4945 -21.5263 90.5907 -1240.54 GPRESSAVG: 2400200 489.648 61.4015 -33.1126 58.181 716.781 58.9885 -16.0034 96.2648 -1237.42 ENERGY: 2400200 6297.5453 12089.8106 5026.5000 249.1178 -113529.9582 1207.3310 1.4783 0.0000 35285.2587 -53372.9166 309.1475 -88658.1753 -53184.1135 308.4946 -12216.6287 -133.6429 455928.6225 -10.3751 -10.3301 SMD 2400300 -16.9981 -6.33348 -18.8934 0 -0 93.2249 PRESSURE: 2400300 -11449.3 104.348 141.788 104.348 -11461.1 -335.264 154.164 -328.945 -13174.2 GPRESSURE: 2400300 696.525 -178.264 10.37 -75.8539 786.03 -247.019 18.4924 -170.553 -842.178 PRESSAVG: 2400300 483.412 78.159 -71.9612 78.159 583.25 -79.0015 -62.4505 -71.7068 -1082.67 GPRESSAVG: 2400300 488.388 80.0819 -75.0281 79.2103 591.574 -76.2235 -75.6198 -61.7217 -1088.53 ENERGY: 2400300 6381.2071 12267.2244 5015.8908 264.2925 -113454.4359 1256.6067 1.8580 0.0000 34947.5007 -53319.8558 306.1883 -88267.3564 -53138.4588 308.0752 -12028.1902 213.4593 456076.1754 -5.3369 -2.8564 SMD 2400400 -17.3539 -6.47881 -18.7328 0 -0 37.0927 PRESSURE: 2400400 -11658.3 109.613 199.338 109.613 -11936 46.7385 208.731 56.4846 -13629.7 GPRESSURE: 2400400 494.453 -114.877 165.374 160.932 446.511 -106.866 158.898 -128.476 -1410.22 PRESSAVG: 2400400 476.619 108.152 -59.7359 108.152 577.314 -13.587 -50.4734 -5.59902 -1158.24 GPRESSAVG: 2400400 479.964 102.016 -56.589 108.069 575.178 -17.0694 -44.7667 -10.3321 -1162.77 ENERGY: 2400400 6425.1929 12194.0000 4996.0083 253.5611 -113580.1737 1277.2585 1.5340 0.0000 35154.2702 -53278.3487 307.9999 -88432.6189 -53090.6306 307.9089 -12408.0042 -156.4190 455933.9551 -34.7682 -35.8767 SMD 2400500 -17.389 -6.23058 -18.9263 0 -0 103.992 PRESSURE: 2400500 -12149 -42.964 -196.695 -42.964 -12008.6 222.746 -184.635 234 -13487.8 GPRESSURE: 2400500 -14.0767 60.8893 -47.1479 -37.3804 77.9406 262.736 -262.42 208.465 -1490.77 PRESSAVG: 2400500 632.605 -4.19356 -103.656 -4.19356 613.655 -73.7906 -93.6496 -61.5263 -1219.11 GPRESSAVG: 2400500 626.774 -3.8566 -108.255 -6.07462 609.831 -74.3717 -89.9859 -59.5925 -1217.05 ENERGY: 2400500 6400.1777 12342.6113 5040.3013 256.4377 -113319.0484 1131.8440 2.9505 0.0000 34962.7979 -53181.9281 306.3223 -88144.7259 -53002.3127 307.7491 -12548.4646 -475.6356 457268.0667 9.0487 6.5199 SMD 2400600 -17.248 -6.2629 -19.1237 0 -0 172.191 PRESSURE: 2400600 -11739.5 394.05 -130.633 394.05 -11385.3 -134.88 -138.093 -116.937 -13333.5 GPRESSURE: 2400600 524.214 341.286 -199.496 297.768 710.811 14.9731 -105.718 -57.7275 -1103.46 PRESSAVG: 2400600 478.662 125.344 -28.142 125.344 564.33 -80.7023 -26.2835 -69.0469 -1167.35 GPRESSAVG: 2400600 480.493 130.432 -24.512 131.544 559.704 -78.5775 -22.0816 -65.0267 -1161.77 ENERGY: 2400600 6348.6129 12242.7774 4978.1448 229.8285 -113730.8566 1344.4093 1.3416 0.0000 35241.4164 -53344.3256 308.7634 -88585.7420 -53159.2559 308.9305 -12152.7669 43.8542 455347.8668 -41.4541 -40.5251 SMD 2400700 -17.2886 -6.21217 -19.1003 0 -0 163.731 PRESSURE: 2400700 -11748.1 -60.1476 -279.622 -60.1476 -11704.3 2.12329 -280.888 26.235 -13541.7 GPRESSURE: 2400700 527.017 -41.0193 -173.376 -34.3962 546.769 72.8983 -104.399 53.8142 -1346.92 PRESSAVG: 2400700 530.341 72.1465 -129.523 72.1465 563.657 -82.4551 -132.635 -65.8837 -1200.75 GPRESSAVG: 2400700 528.389 61.7806 -120.692 67.831 580.013 -77.1134 -139.835 -67.0517 -1207.91 ENERGY: 2400700 6420.0214 12178.5071 5029.4001 241.4187 -113831.8295 1410.4833 2.2557 0.0000 35200.3131 -53349.4302 308.4033 -88549.7433 -53168.6775 309.2826 -12331.3303 -91.0449 455097.1582 -35.5832 -33.1697 SMD 2400800 -17.1869 -6.55147 -18.5728 0 0 -19.8543 PRESSURE: 2400800 -11566.8 204.128 -365.357 204.128 -11940.7 -228.75 -365.068 -208.686 -13541.5 GPRESSURE: 2400800 589.765 161.364 -357.581 219.657 299.456 -133.24 -236.18 -178.958 -1263.62 PRESSAVG: 2400800 491.619 115.031 -28.2265 115.031 616.371 -23.4324 -28.2379 -2.99906 -1127.1 GPRESSAVG: 2400800 486.985 120.07 -37.9566 104.722 610.956 -24.176 -24.8377 -7.18917 -1117.2 ENERGY: 2400800 6353.6315 12306.3387 4987.9007 242.6206 -113896.7901 1322.0281 2.5786 0.0000 35348.4527 -53333.2392 309.7012 -88681.6919 -53144.3245 309.1209 -12349.6832 -124.8000 454146.2957 -6.3701 -6.4200 SMD 2400900 -17.2067 -6.58333 -18.1929 0 0 -152.187 PRESSURE: 2400900 -11625.5 -73.6219 -47.8644 -73.6219 -11417.6 -337.808 -35.2931 -326.266 -13494.2 GPRESSURE: 2400900 581.194 58.4657 -49.2324 -6.9673 1014.1 -210.722 -223.358 -281.825 -1095.73 PRESSAVG: 2400900 411.653 -40.5867 -27.2259 -40.5867 681.456 -62.5183 -19.7088 -45.4291 -1119.37 GPRESSAVG: 2400900 426.891 -29.5035 -25.6522 -31.8457 674.676 -62.7199 -30.4546 -52.7696 -1122.34 ENERGY: 2400900 6327.7853 12156.0857 4985.0027 232.1149 -113900.3742 1491.3276 2.8921 0.0000 35233.9979 -53471.1680 308.6984 -88705.1660 -53285.0877 308.5705 -12179.1026 166.5211 454107.6750 -8.7551 -6.9255 SMD 2401000 -17.0738 -6.18684 -18.1596 0 0 -164.109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2401000 -11399.7 180.578 -134.14 180.578 -11918 -158.163 -123.399 -155.966 -13451.2 GPRESSURE: 2401000 709.29 157.748 -12.6617 147.742 778.609 -105.172 -159.464 -147.513 -853.655 PRESSAVG: 2401000 602.051 -111.241 -97.0988 -111.241 660.118 -195.021 -84.798 -187.157 -1209.1 GPRESSAVG: 2401000 591.202 -120.823 -86.6825 -106.966 665.319 -196.293 -79.6238 -168.982 -1207.92 TIMING: 2401000 CPU: 26190.1, 0.0228209/step Wall: 26190.1, 0.0228209/step, 30.7956 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2401000 6490.6568 12157.4908 4970.6032 251.9442 -113777.0075 1367.4056 2.2399 0.0000 35061.9737 -53474.6933 307.1912 -88536.6670 -53290.6631 308.3561 -12256.3086 211.4146 453999.5617 17.6893 16.2014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2401000 WRITING COORDINATES TO DCD FILE AT STEP 2401000 WRITING COORDINATES TO RESTART FILE AT STEP 2401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2401000 FINISHED WRITING RESTART VELOCITIES SMD 2401100 -17.0462 -5.71143 -18.8691 0 -0 82.0271 PRESSURE: 2401100 -11937.8 393.972 101.212 393.972 -11530.5 286.401 103.791 284.258 -12626 GPRESSURE: 2401100 612.457 198.019 -34.4227 375.247 827.968 152.641 -31.7613 126.787 -586.377 PRESSAVG: 2401100 555.79 1.13691 -62.8164 1.13691 594.598 -71.2584 -57.5833 -71.2817 -1124.03 GPRESSAVG: 2401100 564.166 2.06985 -62.1841 -2.72704 591.624 -69.0596 -49.0486 -81.2105 -1131.4 ENERGY: 2401100 6350.6998 12285.2726 4970.1289 247.7475 -113566.5879 1252.9721 1.5200 0.0000 35065.4921 -53392.7549 307.2220 -88458.2470 -53210.9450 307.4705 -12031.4327 284.6826 454739.3218 8.7861 8.1285 SMD 2401200 -17.6904 -6.16814 -18.907 0 -0 94.8545 PRESSURE: 2401200 -11930.4 36.0083 -133.737 36.0083 -11918.4 -311.023 -132.928 -311.36 -13458.2 GPRESSURE: 2401200 403.895 -141.338 -186.202 175.962 538.408 11.2354 15.6124 27.7456 -1131.59 PRESSAVG: 2401200 567.617 -11.6732 50.1604 -11.6732 542.024 -69.9326 53.5905 -71.67 -1107.42 GPRESSAVG: 2401200 560.532 -18.1595 44.3542 -0.430645 535.713 -79.8466 48.0112 -65.0432 -1105.5 ENERGY: 2401200 6323.2668 12403.6069 4984.7118 234.3170 -113584.7826 1167.9455 1.0215 0.0000 35040.4041 -53429.5091 307.0022 -88469.9131 -53243.2106 307.6069 -12435.6549 -63.0947 453841.0008 0.7400 -3.0845 SMD 2401300 -18.1754 -6.33622 -18.9445 0 -0 107.523 PRESSURE: 2401300 -12237.5 52.1753 -288.932 52.1753 -11860.3 -113.73 -284.562 -116.498 -13090.5 GPRESSURE: 2401300 176.78 -32.7754 -352.5 9.62926 534.908 285.478 -367.817 65.0659 -835.947 PRESSAVG: 2401300 479.211 -2.19152 -32.4238 -2.19152 565.362 -80.0174 -30.5933 -80.6317 -1084.04 GPRESSAVG: 2401300 477.605 13.6743 -21.7254 -17.9176 565.288 -70.5448 -36.6469 -83.2446 -1083.82 ENERGY: 2401300 6422.6344 12141.1428 5046.3356 244.4325 -113647.7527 1236.2319 1.0992 0.0000 35122.2233 -53433.6529 307.7191 -88555.8762 -53255.6758 308.0948 -12396.0864 -41.4196 452755.8314 -13.1543 -13.6436 SMD 2401400 -18.3633 -5.93061 -19.0257 0 -0 135.37 PRESSURE: 2401400 -12072.9 310.624 -143.626 310.624 -11507.5 -83.7311 -151.383 -70.1135 -13597 GPRESSURE: 2401400 611.652 155.445 47.7582 246.825 629.746 -52.9795 -137.802 -6.5168 -1273.65 PRESSAVG: 2401400 542.982 -36.559 28.1294 -36.559 635.068 -122.282 26.0083 -117.387 -1180.44 GPRESSAVG: 2401400 545.24 -46.1594 31.5487 -27.2757 635.908 -123.934 30.382 -111.081 -1182.48 ENERGY: 2401400 6374.3409 12202.9315 5024.0301 251.0145 -113553.1098 1213.1250 0.9341 0.0000 35103.5926 -53383.1410 307.5558 -88486.7336 -53198.0528 308.1206 -12392.4432 -10.7499 453530.6737 -0.7950 -0.4454 SMD 2401500 -18.2856 -5.65812 -18.8752 0 -0 82.7463 PRESSURE: 2401500 -11736 -300.484 282.856 -300.484 -11872.8 255.267 275.207 279.147 -13581.6 GPRESSURE: 2401500 566.286 -394.925 97.2846 -159.981 345.941 79.6696 -85.661 -16.7196 -1296.52 PRESSAVG: 2401500 596.002 -89.6472 27.1131 -89.6472 641.707 -9.99145 30.1113 3.54976 -1204.31 GPRESSAVG: 2401500 592.494 -80.2097 12.7329 -91.8382 646.29 -19.706 19.2832 -8.50766 -1209.24 ENERGY: 2401500 6394.8391 12266.3207 4951.4864 265.0724 -113461.0431 1096.9454 1.7245 0.0000 35091.2037 -53393.4509 307.4473 -88484.6546 -53205.5465 307.8535 -12396.7622 -128.0975 452991.5125 11.1325 9.8474 SMD 2401600 -18.0586 -5.76924 -18.7363 0 -0 34.1414 PRESSURE: 2401600 -11287.8 -105.318 -333.889 -105.318 -11055.1 48.4524 -327.764 66.9549 -13310.5 GPRESSURE: 2401600 898.016 -105.468 -234.787 -213.776 979.215 143.887 -224.736 61.2422 -1018.25 PRESSAVG: 2401600 570.318 -114.296 -73.4406 -114.296 758.578 -50.4567 -74.4785 -25.5294 -1249.97 GPRESSAVG: 2401600 574.528 -117.966 -74.177 -107.038 749.345 -36.3132 -61.6815 -30.9815 -1245.43 ENERGY: 2401600 6294.7324 12349.2206 5002.7373 248.1963 -113423.8654 1089.9408 0.8854 0.0000 35159.9712 -53278.1814 308.0498 -88438.1526 -53088.7815 308.7372 -11884.4779 286.3261 453544.0154 26.3098 26.1475 SMD 2401700 -18.109 -5.92446 -18.9767 0 -0 117.303 PRESSURE: 2401700 -11688.2 513.447 -53.0752 513.447 -11784.4 -183.378 -45.3387 -170.088 -13026.9 GPRESSURE: 2401700 430.653 296.433 -49.4929 225.791 513.261 -144.61 -162.226 -214.172 -832.904 PRESSAVG: 2401700 610.334 49.9141 14.2162 49.9141 540.124 -82.4846 20.7039 -67.29 -1233.15 GPRESSAVG: 2401700 602.783 47.3252 19.8289 34.6004 547.228 -83.293 22.284 -64.0707 -1225.05 ENERGY: 2401700 6372.0023 12214.9000 4958.2958 242.4280 -113505.4085 1098.4850 1.3666 0.0000 35177.7863 -53440.1446 308.2059 -88617.9308 -53256.3190 308.1538 -12166.4842 37.0031 454096.6407 -27.5623 -25.0128 SMD 2401800 -18.1395 -5.90045 -18.8797 0 -0 83.2532 PRESSURE: 2401800 -12126 -62.1698 25.6121 -62.1698 -11830.9 10.9402 27.1134 20.9052 -13157.4 GPRESSURE: 2401800 470.648 22.2968 -25.1099 -73.0104 408.583 -120.218 -18.5164 43.2282 -975.25 PRESSAVG: 2401800 526.244 28.5035 -65.9938 28.5035 602.258 -3.82825 -62.7351 8.44932 -1100.92 GPRESSAVG: 2401800 538.032 34.4369 -73.1434 28.6684 596.913 -18.4335 -67.0683 26.1225 -1109.77 ENERGY: 2401800 6345.8375 12289.5639 4996.3809 237.2714 -113640.3305 1089.8567 0.8559 0.0000 35305.9237 -53374.6405 309.3285 -88680.5642 -53181.7752 308.5146 -12371.4352 -32.0062 453345.3795 9.1936 8.3922 SMD 2401900 -18.3535 -6.2341 -18.9392 0 -0 103.579 PRESSURE: 2401900 -11686.9 -173.564 121.846 -173.564 -12149.5 27.6694 122.012 31.803 -13490.9 GPRESSURE: 2401900 464.881 -140.219 110.377 -77.0165 227.815 -58.5214 163.381 51.9404 -1295.59 PRESSAVG: 2401900 437.788 -6.48373 -21.9014 -6.48373 632.256 -34.9992 -19.5819 -29.9676 -1122.07 GPRESSAVG: 2401900 436.809 -2.20364 -22.3357 -0.480246 637.19 -14.3783 -26.8668 -55.6615 -1117.89 ENERGY: 2401900 6423.1443 12091.9646 4980.5476 257.0795 -113460.6372 930.7104 0.8026 0.0000 35466.1876 -53310.2004 310.7327 -88776.3881 -53118.7823 308.5598 -12442.4409 -200.9661 454471.3208 -17.3428 -14.6311 SMD 2402000 -18.5514 -6.36524 -18.9715 0 -0 114.45 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2402000 -12042.1 219.056 25.9232 219.056 -11179 -324.154 20.9924 -320.888 -12982.4 GPRESSURE: 2402000 -0.654235 18.9133 -16.4068 -59.4458 825.626 -303.387 -18.8545 -162.479 -921.322 PRESSAVG: 2402000 471.271 -16.5374 -12.1393 -16.5374 670.11 -104.537 -15.4005 -100.486 -1135.08 GPRESSAVG: 2402000 467.414 -24.5103 -11.2548 -14.4105 664.612 -114.757 -7.87069 -90.0893 -1137.66 TIMING: 2402000 CPU: 26212.9, 0.0228088/step Wall: 26212.9, 0.0228088/step, 30.7728 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2402000 6324.1950 12229.2153 4995.0844 261.1928 -113556.0307 1150.2852 0.8961 0.0000 35288.1708 -53306.9911 309.1730 -88595.1619 -53120.1548 309.2578 -12067.8396 -32.1166 453626.6599 2.1012 -1.8785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2402000 WRITING COORDINATES TO DCD FILE AT STEP 2402000 WRITING COORDINATES TO RESTART FILE AT STEP 2402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2402000 FINISHED WRITING RESTART VELOCITIES SMD 2402100 -18.386 -6.75769 -18.8945 0 -0 87.3598 PRESSURE: 2402100 -10933.6 124.698 461.189 124.698 -10788.6 -471.909 445.637 -472.019 -13104.1 GPRESSURE: 2402100 1134.69 -204.016 429.2 -105.955 1405.36 -259.569 271.431 -253.417 -820.844 PRESSAVG: 2402100 377.982 8.26259 9.11771 8.26259 601.432 -151.214 -0.0349589 -149.048 -1052.32 GPRESSAVG: 2402100 374.336 -1.05196 7.11352 10.2096 609.036 -144.722 4.34547 -146.504 -1052.55 ENERGY: 2402100 6405.1917 12288.5918 4966.1106 235.3254 -113919.8153 1498.7553 1.5430 0.0000 35377.7005 -53146.5969 309.9574 -88524.2974 -52961.7122 310.0894 -11608.7551 573.0685 453429.7803 -24.3014 -23.0604 SMD 2402200 -18.0911 -6.89847 -18.8743 0 -0 79.9974 PRESSURE: 2402200 -12638.8 228.276 -133.452 228.276 -11850.3 -178.424 -149.957 -177.141 -13993.8 GPRESSURE: 2402200 -133.323 -189.871 -88.2995 42.2264 376.157 -317.219 -256.817 -356.813 -1733.29 PRESSAVG: 2402200 439.312 70.5667 9.23441 70.5667 757.129 5.1552 -7.90943 4.60611 -1185.78 GPRESSAVG: 2402200 454.084 79.5712 9.76407 61.3301 752.056 -5.69678 -4.08202 2.85376 -1180.86 ENERGY: 2402200 6477.8802 12455.2734 4935.3427 243.2697 -113523.6452 1114.4361 1.5136 0.0000 35162.5096 -53133.4198 308.0720 -88295.9295 -52947.6017 309.7331 -12827.6419 -496.8185 454723.4745 3.5544 8.4265 SMD 2402300 -18.5306 -6.77238 -18.5358 0 0 -37.9191 PRESSURE: 2402300 -12128.2 -34.1089 268.547 -34.1089 -11535.4 43.9962 260.793 35.5645 -13105.7 GPRESSURE: 2402300 426.554 -88.9313 329.637 -120.881 897.519 -170.579 248.709 -173.078 -891.028 PRESSAVG: 2402300 399.486 46.12 -17.1353 46.12 723.906 -101.424 -28.4655 -104.446 -1088.38 GPRESSAVG: 2402300 399.194 48.6187 -17.9828 46.6482 727.43 -93.9385 -38.5913 -102.843 -1096.07 ENERGY: 2402300 6426.2185 12282.4535 4956.2422 244.0267 -113389.1055 990.3751 1.4505 0.0000 35432.0742 -53056.2647 310.4338 -88488.3390 -52863.9177 309.7900 -12256.4374 144.3482 453529.2138 11.6692 10.1847 SMD 2402400 -18.6379 -6.65633 -18.5318 0 0 -39.6831 PRESSURE: 2402400 -12382.4 -220.394 64.1424 -220.394 -11959.8 -126.394 63.9825 -131.843 -13309.4 GPRESSURE: 2402400 393.009 -15.5878 119.479 -177.153 525.286 -259.296 -17.46 6.91719 -1150.48 PRESSAVG: 2402400 622.763 -88.4893 54.7065 -88.4893 624.406 0.30394 50.5734 -6.7681 -1124.17 GPRESSAVG: 2402400 605.782 -82.6007 54.813 -90.1147 629.465 10.0381 56.2207 -5.58648 -1123.68 ENERGY: 2402400 6416.6160 12339.3582 4975.2719 250.9869 -113249.8242 1039.8087 1.9068 0.0000 35209.3637 -53016.5119 308.4825 -88225.8756 -52826.8281 310.1603 -12550.5690 -77.3964 455205.8057 40.9990 37.1902 SMD 2402500 -18.5575 -6.21165 -18.7317 0 -0 29.4167 PRESSURE: 2402500 -12187.8 -266.868 168.336 -266.868 -11462.1 -236.925 175.209 -239.306 -13347.5 GPRESSURE: 2402500 256.302 -99.4649 122.226 -95.5931 821.892 -67.4463 166.8 -15.825 -1334.85 PRESSAVG: 2402500 394.135 -14.4532 48.4897 -14.4532 755.144 -29.7998 63.9603 -41.7799 -1189.69 GPRESSAVG: 2402500 404.847 -20.4765 51.1566 -6.42178 754.212 -37.2396 58.999 -39.168 -1193.05 ENERGY: 2402500 6422.6310 12347.6008 4923.5274 252.7934 -113458.3075 949.8089 3.2427 0.0000 35440.9631 -53117.7401 310.5117 -88558.7032 -52928.2782 309.6226 -12332.4787 -85.5514 455042.3073 -13.4703 -11.3290 SMD 2402600 -18.4166 -6.06231 -18.3729 0 0 -95.5737 PRESSURE: 2402600 -11646.1 -478.216 223.668 -478.216 -11567.2 184.56 224.873 190.774 -12510.7 GPRESSURE: 2402600 418.415 -399.75 205.42 -328.843 694.922 -72.37 134.649 140.65 -737.321 PRESSAVG: 2402600 465.438 -119.043 -5.95788 -119.043 702.452 -156.172 -0.860819 -153.376 -1171.95 GPRESSAVG: 2402600 457.387 -116.372 -19.3548 -122.763 696.845 -155.172 3.63513 -149.928 -1170.72 ENERGY: 2402600 6328.3209 12314.7221 4998.4225 258.8551 -113414.5261 1199.0616 1.7339 0.0000 35146.7042 -53166.7056 307.9336 -88313.4098 -52982.6740 308.9453 -11908.0094 125.3386 455401.5735 -1.3521 -5.4951 SMD 2402700 -18.286 -5.65425 -18.5488 0 0 -34.8154 PRESSURE: 2402700 -12204.6 -279.356 -100.141 -279.356 -11300.8 447.265 -94.3501 455.507 -12758.7 GPRESSURE: 2402700 67.3357 -123.834 -10.1571 71.1136 659.048 265.44 -35.5936 145.784 -1070.23 PRESSAVG: 2402700 287.354 -70.3488 -16.9875 -70.3488 662.909 -76.9317 -12.9638 -66.4573 -975.904 GPRESSAVG: 2402700 298.014 -77.549 -1.60206 -67.5596 660.736 -92.947 -23.2296 -68.2403 -975.813 ENERGY: 2402700 6398.2447 12235.5810 5001.4348 254.4252 -113598.2559 1261.5726 1.1580 0.0000 35249.1420 -53196.6975 308.8311 -88445.8395 -53010.1388 308.5349 -12088.0304 -114.6163 455782.2685 -8.5470 -5.6880 SMD 2402800 -18.3612 -6.04041 -18.6465 0 0 -1.21418 PRESSURE: 2402800 -11619.2 -254.755 -53.0698 -254.755 -10943 -134.004 -54.7459 -126.466 -12637.4 GPRESSURE: 2402800 426.535 -185.927 -172.947 -105.83 955.97 -36.3924 -16.6432 -257.25 -841.351 PRESSAVG: 2402800 359.41 -83.8838 14.1317 -83.8838 693.987 -14.7707 23.46 -10.1598 -1095.66 GPRESSAVG: 2402800 356.054 -75.8035 5.56887 -83.9629 700.056 1.00165 34.1076 -22.7455 -1093.55 ENERGY: 2402800 6386.1990 12274.3015 4986.7203 254.0897 -113739.6029 1532.7301 2.7889 0.0000 35152.7218 -53150.0516 307.9863 -88302.7734 -52964.1516 309.0539 -11733.2040 180.3847 455630.2637 -14.0890 -12.4798 SMD 2402900 -18.4388 -6.12571 -18.9861 0 -0 116.397 PRESSURE: 2402900 -11514.1 -245.069 111.93 -245.069 -11302.2 -316.1 100.396 -303.201 -12953.5 GPRESSURE: 2402900 594.013 109.972 -104.027 15.7557 868.382 -234.558 -122.572 -161.451 -760.532 PRESSAVG: 2402900 482.053 -80.4962 110.834 -80.4962 562.889 -76.1192 104.779 -65.3518 -1029.03 GPRESSAVG: 2402900 478.824 -77.1524 115.759 -73.7382 575.423 -78.3778 104.287 -56.7943 -1026.61 ENERGY: 2402900 6409.7616 12340.3839 5073.6926 249.9603 -113911.3087 1412.9488 3.6827 0.0000 35242.6779 -53178.2008 308.7744 -88420.8787 -52999.7476 308.8259 -11923.2567 233.9540 454644.5479 5.3033 9.2137 SMD 2403000 -18.179 -6.02458 -18.909 0 -0 89.2927 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2403000 -12050.1 -6.26124 -16.1057 -6.26124 -12199.6 -90.8373 -23.8488 -91.5282 -13866.3 GPRESSURE: 2403000 349.489 54.1363 -80.3194 -3.10064 447.704 -145.091 -151.195 -38.2537 -1416.81 PRESSAVG: 2403000 432.39 -47.6993 69.722 -47.6993 638.082 -180.381 59.2673 -173.474 -1044.17 GPRESSAVG: 2403000 428.107 -59.5149 67.3184 -55.9996 629.12 -174.075 50.9486 -172.461 -1036.49 TIMING: 2403000 CPU: 26235.7, 0.02285/step Wall: 26235.7, 0.02285/step, 30.8221 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2403000 6420.6009 12288.4628 5031.7368 261.2711 -113717.0125 1363.9454 1.0788 0.0000 35121.6409 -53228.2757 307.7140 -88349.9166 -53043.3211 309.3403 -12705.2923 -206.5383 455701.8730 8.7676 6.9125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2403000 WRITING COORDINATES TO DCD FILE AT STEP 2403000 WRITING COORDINATES TO RESTART FILE AT STEP 2403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2403000 FINISHED WRITING RESTART VELOCITIES SMD 2403100 -18.0763 -6.12561 -18.7212 0 -0 23.6834 PRESSURE: 2403100 -11514.2 -2.13794 68.6556 -2.13794 -11601.6 -487.719 68.3669 -499.12 -13080.8 GPRESSURE: 2403100 1095.79 111.471 42.8055 -117.121 842.611 -97.3598 67.9528 -127.954 -747.325 PRESSAVG: 2403100 478.936 29.1981 40.6604 29.1981 636.724 -113.103 38.8542 -120.346 -1141.59 GPRESSAVG: 2403100 481.926 25.3088 44.489 36.8822 629.999 -131.549 45.7713 -120.036 -1146.55 ENERGY: 2403100 6373.8203 12312.9153 4984.7892 257.1937 -113872.4127 1547.0031 1.5345 0.0000 35194.6298 -53200.5268 308.3535 -88395.1566 -53017.3341 309.3876 -12065.5110 397.0268 454924.9432 -8.6431 -11.5429 SMD 2403200 -17.9029 -6.35564 -19.1355 0 -0 167.271 PRESSURE: 2403200 -12120.2 96.5941 215.118 96.5941 -12136.5 -722.827 215.657 -724.03 -13895.7 GPRESSURE: 2403200 3.88788 34.3245 175.259 -37.9308 -1.78723 -330.829 59.6802 -268.725 -1766.26 PRESSAVG: 2403200 569.467 25.7351 111.918 25.7351 540.142 -114.059 112.142 -122.101 -1004.77 GPRESSAVG: 2403200 565.904 35.056 105.378 19.4114 536.499 -110.9 108.453 -117.214 -1007.97 ENERGY: 2403200 6512.3993 12352.1575 4953.6543 246.6980 -113611.8591 1256.9015 0.9470 0.0000 35071.8326 -53217.2688 307.2776 -88289.1014 -53036.3732 309.9144 -12717.4928 -588.0546 456102.4937 34.9450 31.4765 LDB: ============= START OF LOAD BALANCING ============== 26247.9 LDB: ============== END OF LOAD BALANCING =============== 26247.9 SMD 2403300 -18.1125 -6.65569 -19.2619 0 -0 210.827 PRESSURE: 2403300 -11139.7 -6.47931 -299.734 -6.47931 -11486.2 138.314 -306.325 129.416 -13101.4 GPRESSURE: 2403300 987.007 -105.285 -296.792 -23.7191 743.314 115.003 -242.467 293.345 -685.948 PRESSAVG: 2403300 536.35 -52.1727 92.4661 -52.1727 556.613 94.8068 90.0192 87.2979 -1119.87 GPRESSAVG: 2403300 539.493 -51.4977 96.1949 -54.04 562.297 100.09 83.3587 73.1707 -1115.67 ENERGY: 2403300 6371.1828 12224.3699 5045.1506 267.3239 -113541.2625 1225.4706 0.5350 0.0000 35076.6465 -53330.5833 307.3198 -88407.2298 -53144.8835 308.9884 -11909.1007 348.1241 455596.7150 -8.9705 -4.6268 LDB: ============= START OF LOAD BALANCING ============== 26250.2 LDB: TIME 26250.2 LOAD: AVG 1.50689 MAX 1.52976 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22529 LDB: TIME 26250.2 LOAD: AVG 1.50689 MAX 1.52976 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22529 LDB: ============== END OF LOAD BALANCING =============== 26250.2 SMD 2403400 -18.074 -5.96957 -19.2008 0 -0 189.261 PRESSURE: 2403400 -11662.8 12.768 -204.852 12.768 -11877.8 -135.628 -215.552 -152.164 -13363.5 GPRESSURE: 2403400 676.976 -213.444 -278.118 -252.445 563.967 -398.876 -110.558 -127.374 -1125.84 PRESSAVG: 2403400 536.989 -104.114 36.1552 -104.114 530.147 -38.9082 23.5612 -49.9884 -1109.31 GPRESSAVG: 2403400 537.808 -101.204 42.6267 -105.057 527.682 -38.4272 32.9947 -59.1822 -1108.4 ENERGY: 2403400 6345.7505 12372.6946 5059.6333 250.5653 -114199.0701 1441.0046 1.1561 0.0000 35385.4350 -53342.8306 310.0252 -88728.2657 -53149.4688 308.5569 -12301.3666 38.3665 454044.1308 -14.0597 -14.3045 SMD 2403500 -18.3456 -6.39716 -18.8972 0 -0 83.445 PRESSURE: 2403500 -11947.5 -43.1716 32.3615 -43.1716 -11829.8 -1.10049 30.221 -17.3791 -13551.1 GPRESSURE: 2403500 579.909 106.364 70.5824 -94.6744 549.409 -264.912 9.01675 -46.292 -1299.98 PRESSAVG: 2403500 494.05 -155.746 59.0451 -155.746 568.372 -106.89 51.0445 -124.325 -1101.36 GPRESSAVG: 2403500 492.647 -159.618 56.7043 -163.354 572.31 -110.906 52.2896 -109.996 -1109.51 ENERGY: 2403500 6279.2282 12240.6337 5016.5947 256.4690 -113847.9617 1238.2646 1.4899 0.0000 35505.0099 -53310.2718 311.0728 -88815.2817 -53116.1235 309.6723 -12442.8128 -56.8861 454224.6219 -12.9808 -14.8504 SMD 2403600 -18.3847 -6.23248 -18.704 0 -0 15.9664 PRESSURE: 2403600 -11600.6 119.899 542.814 119.899 -11333.7 -15.3965 530.423 -26.3701 -12975.6 GPRESSURE: 2403600 390.716 40.9702 201.637 57.7369 570.852 -121.2 212.713 -294.137 -677.235 PRESSAVG: 2403600 446.778 -172.188 43.0803 -172.188 565.565 -34.2214 36.2251 -48.4917 -965.907 GPRESSAVG: 2403600 441.192 -172.58 43.6781 -155.002 562.041 -29.2935 40.3497 -51.9309 -965.709 ENERGY: 2403600 6295.5781 12281.2863 4984.9723 241.0507 -113503.9245 1068.8153 2.2464 0.0000 35291.2365 -53338.7390 309.1999 -88629.9754 -53148.5352 308.9115 -11969.9555 94.7777 454545.1134 15.4787 12.5077 SMD 2403700 -18.1768 -6.2734 -18.4752 0 0 -63.8347 PRESSURE: 2403700 -11718.3 -117.082 216.08 -117.082 -11806.8 -88.9314 208.077 -99.4755 -13251 GPRESSURE: 2403700 449.839 -161.792 -21.1587 -192.549 233.937 -165.335 222.582 -141.185 -1222.05 PRESSAVG: 2403700 427.951 -106.743 69.1135 -106.743 743.124 58.027 59.1314 48.6114 -1204.21 GPRESSAVG: 2403700 441.955 -116.132 65.7742 -110.638 746.311 53.6556 48.2577 50.2749 -1211.68 ENERGY: 2403700 6377.6902 12252.2906 4975.2017 245.6561 -113390.2739 1008.2475 1.7971 0.0000 35128.7190 -53400.6716 307.7760 -88529.3906 -53214.5906 308.5485 -12258.6963 -179.4258 454839.8194 -11.0449 -7.8039 SMD 2403800 -18.1564 -6.20198 -18.8261 0 -0 57.699 PRESSURE: 2403800 -11901.4 -7.71868 292.86 -7.71868 -11648.3 54.7318 285.659 33.1204 -13502.6 GPRESSURE: 2403800 260.213 -198.612 241.806 -64.3041 488.016 -158.529 109.444 -3.44048 -1243.13 PRESSAVG: 2403800 458.237 -105.653 125.457 -105.653 661.525 -83.5415 116.617 -96.5353 -1152.83 GPRESSAVG: 2403800 453.679 -106.858 132.151 -105.181 665.157 -69.4018 115.77 -100.751 -1141.18 ENERGY: 2403800 6482.3978 12316.8565 4926.3136 245.1917 -113417.8890 1014.7274 2.0452 0.0000 35124.1418 -53306.2149 307.7359 -88430.3567 -53117.0545 308.0916 -12350.7457 -164.9667 455266.9919 -11.0214 -7.4492 SMD 2403900 -18.5393 -5.74527 -18.5658 0 0 -33.0762 PRESSURE: 2403900 -12121 -211.057 -128.1 -211.057 -11500.1 62.0471 -101.654 36.52 -13781.2 GPRESSURE: 2403900 485.614 -309.061 -11.4573 20.9849 621 48.7939 -22.6672 32.7747 -1699.8 PRESSAVG: 2403900 549.586 -131.274 7.90906 -131.274 669.478 -63.2429 9.15547 -82.4903 -1167.37 GPRESSAVG: 2403900 547.969 -125.376 2.58776 -127.188 661.447 -71.6154 25.1014 -78.7246 -1166.35 ENERGY: 2403900 6495.7396 12335.0348 4959.5796 241.2727 -113752.2423 1172.5013 1.7215 0.0000 35299.9820 -53246.4108 309.2765 -88546.3928 -53062.2886 309.5758 -12467.4151 -197.7274 455384.8150 17.2315 14.3561 SMD 2404000 -17.8429 -6.19399 -18.3856 0 0 -96.0099 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2404000 -12028 34.1473 -186.142 34.1473 -11539.9 -137.642 -190.031 -146.85 -13944.9 GPRESSURE: 2404000 372.647 -90.0616 -54.3196 54.3259 542.853 -35.2364 -120.748 -23.2136 -1513.16 PRESSAVG: 2404000 466.427 -110.995 -40.6371 -110.995 646.395 -91.6671 -38.8539 -100.458 -1247.62 GPRESSAVG: 2404000 469.3 -111.911 -29.4832 -113.575 649.661 -90.7145 -53.7036 -90.5502 -1249.68 TIMING: 2404000 CPU: 26258.7, 0.0229461/step Wall: 26258.7, 0.0229461/step, 30.9453 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2404000 6512.2655 12276.0601 4993.1050 253.5818 -113371.8027 1077.1830 1.8862 0.0000 35051.4996 -53206.2215 307.0994 -88257.7210 -53025.2699 309.4466 -12504.2718 -199.2188 456824.1882 -44.9316 -43.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2404000 WRITING COORDINATES TO DCD FILE AT STEP 2404000 WRITING COORDINATES TO RESTART FILE AT STEP 2404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2404000 FINISHED WRITING RESTART VELOCITIES SMD 2404100 -17.8731 -6.1741 -18.1222 0 0 -187.86 PRESSURE: 2404100 -11970 -479.769 83.547 -479.769 -11358.3 -48.0784 75.7788 -54.7373 -12994.3 GPRESSURE: 2404100 517.994 -249.173 122.139 -271.418 931.829 -57.0701 -15.2582 -5.73573 -620.222 PRESSAVG: 2404100 602.274 -130.929 78.3479 -130.929 599.105 -49.7633 74.2864 -58.8025 -1297.33 GPRESSAVG: 2404100 596.311 -123.979 65.9869 -133.901 604.229 -42.4553 77.441 -71.3673 -1296.19 ENERGY: 2404100 6375.5905 12235.4115 5022.2667 240.6738 -113715.5582 1485.2204 3.4644 0.0000 35175.5005 -53177.4305 308.1859 -88352.9310 -52989.5983 308.7782 -12107.5296 276.5337 455512.3533 -31.9828 -31.8837 SMD 2404200 -18.0751 -6.01612 -18.3555 0 0 -107.17 PRESSURE: 2404200 -11849.4 398.13 474.974 398.13 -12131.1 297.937 472.662 293.874 -13347.8 GPRESSURE: 2404200 448.946 239.091 221.951 231.574 184.303 161.866 460.105 183.416 -1045.14 PRESSAVG: 2404200 462.147 43.1343 25.3431 43.1343 784.979 -51.4757 18.3759 -60.018 -1148.77 GPRESSAVG: 2404200 457.763 37.6069 25.192 39.2346 781.137 -57.1656 13.9351 -56.431 -1155.03 ENERGY: 2404200 6432.6524 12169.5048 5037.7377 254.2681 -113589.7853 1123.0350 1.5225 0.0000 35292.8000 -53278.2649 309.2136 -88571.0649 -53090.2681 309.0949 -12442.7763 -137.2969 455773.9254 32.7846 27.9555 SMD 2404300 -18.6179 -5.92798 -18.7551 0 -0 31.2925 PRESSURE: 2404300 -12084.4 200.742 68.7149 200.742 -11168 -304.822 99.5064 -337.485 -13268.3 GPRESSURE: 2404300 351.911 -4.21683 -197.454 125.802 734.332 -278.123 -16.0903 -101.681 -1287.24 PRESSAVG: 2404300 410.881 44.3342 37.1443 44.3342 603.913 -62.6977 34.1392 -72.3929 -1144.79 GPRESSAVG: 2404300 406.085 46.3624 31.2509 45.4956 599.101 -60.6703 46.213 -70.8872 -1132.04 ENERGY: 2404300 6340.3489 12298.2919 4992.2958 251.5669 -113589.5830 1186.0519 1.8645 0.0000 35207.1893 -53311.9738 308.4635 -88519.1631 -53128.6038 309.2165 -12173.5606 -66.9976 456626.0356 -43.3335 -42.2847 SMD 2404400 -17.9833 -6.02996 -18.7438 0 -0 27.0361 PRESSURE: 2404400 -11689.7 -474.763 190.085 -474.763 -11366.8 -184.526 194.111 -194.187 -12878.6 GPRESSURE: 2404400 590.676 -237.139 15.4443 -174.964 544.332 -108.456 181.63 -303.921 -996.646 PRESSAVG: 2404400 400.659 -17.4052 8.88913 -17.4052 750.209 -86.7508 28.2518 -109.434 -1105.81 GPRESSAVG: 2404400 409.73 -17.5875 15.7833 -5.18837 748.223 -94.8496 28.8991 -114.172 -1109.74 ENERGY: 2404400 6402.0448 12271.5184 5027.7758 240.3711 -113748.9089 1300.1696 1.3189 0.0000 35206.5624 -53299.1481 308.4580 -88505.7105 -53120.4973 308.7896 -11978.3568 46.1208 456897.4594 15.0189 16.0692 SMD 2404500 -17.6054 -6.56525 -18.4615 0 0 -71.381 PRESSURE: 2404500 -11901.1 -110.43 309.399 -110.43 -11701.7 -36.8328 312.949 -34.9965 -13225.7 GPRESSURE: 2404500 223.355 34.2301 337.373 -136.747 259.362 -151.436 182.807 -122.719 -1359.23 PRESSAVG: 2404500 413.05 -53.1888 56.5639 -53.1888 743.391 -15.4259 60.905 -17.8203 -1158.57 GPRESSAVG: 2404500 414.658 -54.8389 56.9285 -58.8993 742.036 -22.0749 49.362 -14.2096 -1163.31 ENERGY: 2404500 6465.4985 12210.4219 5039.7412 259.2502 -113647.6261 1195.3935 1.1085 0.0000 35106.0225 -53370.1897 307.5771 -88476.2123 -53182.4271 308.6504 -12276.1830 -292.1720 457352.3543 -0.7102 -2.2035 SMD 2404600 -17.7825 -6.29588 -18.3473 0 0 -111.404 PRESSURE: 2404600 -11757.2 33.9722 53.7783 33.9722 -11643 -328.64 65.1938 -329.437 -13762.4 GPRESSURE: 2404600 467.793 69.3078 40.4342 57.6059 459.772 -121.352 213.789 -44.4161 -1549.98 PRESSAVG: 2404600 506.433 -65.1425 33.032 -65.1425 701.005 -99.4383 38.1332 -98.4197 -1270.27 GPRESSAVG: 2404600 506.349 -68.2976 33.227 -65.0674 711.032 -95.3842 44.0041 -93.0035 -1262.1 ENERGY: 2404600 6417.4789 12216.5890 4996.4069 240.0273 -113571.0857 1139.3268 1.5651 0.0000 35194.1503 -53365.5414 308.3493 -88559.6917 -53175.6895 307.9892 -12387.5142 -207.4716 456378.9156 -20.9424 -14.9078 SMD 2404700 -17.9417 -5.51979 -18.0565 0 0 -212.797 PRESSURE: 2404700 -12079.7 15.1934 116.097 15.1934 -11873.5 -103.787 130.323 -103.161 -13466.7 GPRESSURE: 2404700 343.513 1.17457 30.1797 -105.802 440.912 3.66792 31.9698 -126.516 -1221.79 PRESSAVG: 2404700 559.966 -45.7982 79.9504 -45.7982 628.502 -102.517 92.7817 -104.592 -1178.24 GPRESSAVG: 2404700 558.086 -36.9852 83.5542 -57.4592 632.813 -95.444 91.7194 -108.838 -1175.44 ENERGY: 2404700 6262.8830 12407.0138 4972.4393 214.5094 -113311.6240 1072.6845 1.0126 0.0000 35086.6776 -53294.4037 307.4076 -88381.0813 -53107.4531 308.4209 -12473.3036 -145.7890 456189.1670 3.4087 5.1537 SMD 2404800 -18.0875 -5.60881 -18.3381 0 0 -115.315 PRESSURE: 2404800 -11993.5 -133.075 -126.025 -133.075 -11612.9 192.544 -115.99 196.922 -13946.3 GPRESSURE: 2404800 536.607 -64.1604 -157.878 -54.8944 622.703 -27.4524 -104.867 52.6514 -1423.41 PRESSAVG: 2404800 586.26 60.932 -0.489747 60.932 633.864 -33.8697 11.762 -32.1789 -1240.29 GPRESSAVG: 2404800 590.598 69.8093 -12.8009 62.6667 627.356 -37.7735 7.7337 -42.2432 -1244.75 ENERGY: 2404800 6389.5610 12171.2703 5024.5046 253.0818 -113650.2632 1169.2218 1.1665 0.0000 35305.9270 -53335.5301 309.3286 -88641.4571 -53153.1722 308.5448 -12517.5628 -88.0339 454589.9810 -6.7210 -8.9323 SMD 2404900 -17.8618 -5.87887 -18.4575 0 0 -74.1537 PRESSURE: 2404900 -11320.4 -15.8697 307.53 -15.8697 -11238.5 -161.948 306.542 -159.96 -13219.2 GPRESSURE: 2404900 998.092 -135.188 51.8722 4.96936 1086.14 -300.654 94.7591 -127.305 -785.95 PRESSAVG: 2404900 526.598 -107.771 0.51062 -107.771 699.599 -86.8377 6.33639 -82.2182 -1281.47 GPRESSAVG: 2404900 520.285 -120.372 -3.19338 -97.8583 697.75 -84.6973 3.19843 -79.0085 -1282.91 ENERGY: 2404900 6412.0714 12351.5997 5028.6120 235.0148 -113629.8510 1160.7180 0.8418 0.0000 35145.2897 -53295.7036 307.9212 -88440.9933 -53113.6929 309.3041 -11926.0066 432.7597 454287.2501 -18.4230 -21.6265 SMD 2405000 -17.7202 -6.25054 -18.1261 0 0 -189.654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2405000 -12607 -457.361 138.335 -457.361 -11603.4 -504.005 142.8 -505.65 -13450.8 GPRESSURE: 2405000 -93.8223 -330.163 100.607 -149.459 562.889 -518.001 -77.2531 -503.063 -1554.02 PRESSAVG: 2405000 558.593 -92.88 108.634 -92.88 714.19 -80.016 110.14 -80.052 -1242.75 GPRESSAVG: 2405000 559.838 -90.5867 109.561 -107.851 714.06 -82.2076 117.399 -72.0527 -1243.57 TIMING: 2405000 CPU: 26281.6, 0.0229293/step Wall: 26281.6, 0.0229293/step, 30.9163 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2405000 6507.5720 12300.1240 5003.6974 257.8142 -113313.3902 891.8869 0.7504 0.0000 35094.9517 -53256.5938 307.4801 -88351.5455 -53070.4235 308.3330 -12553.7079 -361.6505 455442.9590 10.0124 10.1092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2405000 WRITING COORDINATES TO DCD FILE AT STEP 2405000 WRITING COORDINATES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART VELOCITIES SMD 2405100 -17.8288 -6.21426 -18.013 0 0 -229.295 PRESSURE: 2405100 -11635.7 -264.455 -90.6197 -264.455 -11170.1 -404.03 -74.1451 -407.862 -13510.3 GPRESSURE: 2405100 837.035 -193.463 -90.2047 -123.195 889.268 -418.264 8.37035 -117.991 -1182.02 PRESSAVG: 2405100 499.877 9.91045 11.5617 9.91045 800.185 -66.2409 23.07 -68.3522 -1222.32 GPRESSAVG: 2405100 504.445 13.0721 20.477 25.325 791.751 -62.8831 20.5431 -76.0543 -1229.99 ENERGY: 2405100 6385.7418 12310.2642 5051.2577 269.7931 -113483.7198 1124.7242 2.0255 0.0000 34964.2778 -53375.6353 306.3353 -88339.9131 -53190.4585 308.0706 -12105.3408 181.4289 455379.3902 25.9130 22.0689 SMD 2405200 -17.7383 -6.02038 -18.1999 0 0 -164.701 PRESSURE: 2405200 -11903.7 -233.852 -417.913 -233.852 -11475.1 -364.692 -401.266 -370.832 -13390.4 GPRESSURE: 2405200 365.07 -202.784 -385.714 -84.2986 684.571 -249.34 -206.844 -251.094 -1253.5 PRESSAVG: 2405200 506.682 -62.2157 -58.5688 -62.2157 658.223 -181.535 -43.3229 -188.008 -1191.44 GPRESSAVG: 2405200 501.157 -63.0588 -61.484 -66.8332 660.25 -182.437 -37.0387 -182.454 -1182.92 ENERGY: 2405200 6472.2748 12211.0270 4973.6177 247.3267 -113648.3672 1294.2029 3.3118 0.0000 35121.8301 -53324.7761 307.7156 -88446.6063 -53142.1157 308.0059 -12256.4288 -67.9522 456158.9746 -8.8462 -7.1704 SMD 2405300 -18.4006 -6.14095 -18.5237 0 0 -52.5501 PRESSURE: 2405300 -11590.2 -373.01 -164.99 -373.01 -11647.8 -311.123 -143.393 -321.085 -13536.2 GPRESSURE: 2405300 509.727 -82.2729 -95.0729 -271.889 393.953 -46.0765 -96.8958 -230.885 -1417.78 PRESSAVG: 2405300 413.132 -90.0139 -136.463 -90.0139 709.09 -93.3443 -117.193 -103.48 -1119.05 GPRESSAVG: 2405300 417.177 -91.4733 -127.93 -95.5953 710.142 -90.4562 -128.226 -100.001 -1118.14 ENERGY: 2405300 6461.1359 12191.3177 4920.2106 252.5649 -113370.3796 1169.4473 3.0679 0.0000 35113.9307 -53258.7046 307.6464 -88372.6353 -53068.6877 308.1426 -12258.0597 -171.3658 456345.9897 1.0558 3.0594 SMD 2405400 -18.5522 -6.13194 -18.8651 0 -0 65.683 PRESSURE: 2405400 -11884.4 68.6027 -333.033 68.6027 -11486.6 -359.963 -318.949 -357.627 -12797 GPRESSURE: 2405400 338.689 108.944 -179.641 119.496 715.94 11.4993 -325.23 -235.602 -659.297 PRESSAVG: 2405400 439.409 47.707 -81.2123 47.707 711.471 -140.702 -55.5342 -146.57 -1172.05 GPRESSAVG: 2405400 447.096 39.5424 -86.9663 61.9162 721.563 -142.499 -51.0765 -154.981 -1169.64 ENERGY: 2405400 6318.7581 12237.4399 4991.4426 245.2874 -113352.4655 1216.7000 1.7524 0.0000 34962.8216 -53378.2636 306.3225 -88341.0851 -53192.1354 307.8231 -12055.9752 131.7771 456002.1461 -7.0579 -0.3279 SMD 2405500 -18.5593 -6.19012 -18.7993 0 -0 42.4777 PRESSURE: 2405500 -12439.6 59.2947 -148.674 59.2947 -11639.3 -31.2206 -129.189 -30.5576 -13027.6 GPRESSURE: 2405500 48.9779 64.2052 -19.3123 4.82478 591.092 294.154 49.7511 82.0784 -1252.82 PRESSAVG: 2405500 584.434 -9.63247 -58.533 -9.63247 659.248 -80.1865 -40.5894 -75.7426 -1282.89 GPRESSAVG: 2405500 589.878 -16.9465 -69.1867 -11.4005 653.162 -82.6923 -27.5495 -64.0815 -1287 ENERGY: 2405500 6458.8957 12315.4649 5002.5937 247.6477 -113459.6974 1212.8041 1.7815 0.0000 34874.7159 -53345.7940 305.5506 -88220.5099 -53163.8258 307.7349 -12368.8625 -204.2498 455573.8794 -13.0697 -14.6535 SMD 2405600 -18.4868 -6.28482 -18.5415 0 0 -47.418 PRESSURE: 2405600 -12046.2 -286.557 -67.8542 -286.557 -12044.1 -450.419 -50.8258 -442.679 -13714.3 GPRESSURE: 2405600 254.022 -329.88 -161.428 -362.356 255.807 -79.3573 -67.6352 -168.901 -1691.15 PRESSAVG: 2405600 461.413 15.4462 -91.2132 15.4462 738.888 -158.073 -76.374 -156.953 -1103.32 GPRESSAVG: 2405600 445.195 20.5522 -80.4739 8.52888 741.46 -162.282 -82.4634 -156.157 -1105.99 ENERGY: 2405600 6399.5994 12150.8212 4965.0715 240.6982 -113369.8887 1192.2282 2.3288 0.0000 35085.7365 -53333.4048 307.3994 -88419.1413 -53145.6561 308.0803 -12601.5644 -393.7723 456104.2789 32.3270 26.8896 SMD 2405700 -18.6038 -6.37591 -18.413 0 0 -92.3916 PRESSURE: 2405700 -12251.4 86.0233 -38.2685 86.0233 -11546.1 -269.986 -16.7849 -249.838 -13518.9 GPRESSURE: 2405700 532.566 54.2636 -321.108 118.798 646.635 -5.96106 -4.16377 -55.7595 -1299.53 PRESSAVG: 2405700 427.402 14.4368 -51.948 14.4368 609.637 -54.0235 -31.6713 -42.7065 -1120.38 GPRESSAVG: 2405700 434.574 22.2722 -52.349 30.5774 607.308 -51.4613 -35.2619 -47.1129 -1122.95 ENERGY: 2405700 6337.9674 12208.8919 4989.3850 218.9109 -113734.3762 1301.2207 3.5803 0.0000 35317.5356 -53356.8844 309.4303 -88674.4199 -53169.4084 308.5429 -12438.8128 -40.1105 455802.5869 -27.7813 -27.0213 SMD 2405800 -18.5701 -6.36352 -18.4666 0 0 -74.147 PRESSURE: 2405800 -12082.1 272.079 226.883 272.079 -11499.1 -4.4533 247.98 12.9425 -13549.5 GPRESSURE: 2405800 500.581 114.023 -10.2393 210.452 791.238 74.1606 157.196 269.77 -1420.31 PRESSAVG: 2405800 474.458 52.1165 -38.8098 52.1165 729.779 -58.8267 -3.42924 -46.4364 -1161.92 GPRESSAVG: 2405800 473.282 53.6035 -35.18 37.2168 725.513 -62.6386 1.12929 -46.8015 -1153.48 ENERGY: 2405800 6499.0599 12253.4767 5033.6522 233.5683 -113443.1969 1053.7360 3.6752 0.0000 35000.8679 -53365.1606 306.6558 -88366.0286 -53190.1230 308.4326 -12376.8993 -42.8313 456201.2096 14.1045 15.1035 SMD 2405900 -18.5295 -6.08642 -18.5725 0 0 -37.6857 PRESSURE: 2405900 -12037.4 -92.9955 -154.878 -92.9955 -11579.7 -188.171 -114.354 -173.068 -13118.1 GPRESSURE: 2405900 422.009 -115.316 -260.531 -197.69 752.692 -172.906 -128.811 13.4901 -873.823 PRESSAVG: 2405900 478.594 -66.5895 101.209 -66.5895 527.576 -121.534 124.708 -103.173 -1062.95 GPRESSAVG: 2405900 471.213 -62.4886 88.705 -65.8969 536.748 -116.982 135.558 -97.9446 -1064.77 ENERGY: 2405900 6368.1042 12143.5692 5034.4123 251.3557 -113593.0666 1375.0055 6.4414 0.0000 35067.2628 -53346.9154 307.2375 -88414.1782 -53162.4516 307.7416 -12245.0541 100.2927 455984.5942 -18.9265 -18.9348 SMD 2406000 -18.2401 -5.95863 -18.69 0 -0 2.78577 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2406000 -12038.1 -92.4227 -269.711 -92.4227 -11745.6 -68.8872 -253.933 -40.4858 -13208.8 GPRESSURE: 2406000 478.43 -31.6236 -203.834 303.897 464.442 -199.158 -57.1294 -108.311 -765.834 PRESSAVG: 2406000 480.603 -98.9661 -5.04464 -98.9661 685.82 -131.083 21.0561 -110.422 -1064.66 GPRESSAVG: 2406000 485.587 -96.8785 11.4043 -96.9744 685.679 -125.882 3.3055 -112.528 -1066.46 TIMING: 2406000 CPU: 26304.5, 0.0229415/step Wall: 26304.5, 0.0229415/step, 30.9264 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2406000 6358.2310 12177.6524 4968.6771 258.3796 -113575.8225 1115.5786 4.5702 0.0000 35348.4267 -53344.3070 309.7009 -88692.7336 -53158.4573 308.0919 -12330.8653 59.0128 455428.4357 33.9200 34.9358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2406000 WRITING COORDINATES TO DCD FILE AT STEP 2406000 WRITING COORDINATES TO RESTART FILE AT STEP 2406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2406000 FINISHED WRITING RESTART VELOCITIES SMD 2406100 -17.8904 -5.68083 -18.6354 0 0 -16.5253 PRESSURE: 2406100 -11733.6 -11.1001 -220.295 -11.1001 -12254.1 -344.817 -208.343 -325.666 -13708.2 GPRESSURE: 2406100 497.438 -131.14 -301.085 -133.599 -81.6685 -335.53 -88.4379 -390.809 -1474.13 PRESSAVG: 2406100 568.82 -141.008 -14.064 -141.008 548.227 -184.771 -3.4128 -159.254 -1133.97 GPRESSAVG: 2406100 562.275 -148.999 -14.0338 -142.686 550.435 -184.971 -0.347205 -161.441 -1123.11 ENERGY: 2406100 6381.8851 12254.8498 5005.0613 232.7020 -113357.4602 1015.9698 3.5399 0.0000 35050.1400 -53413.3122 307.0875 -88463.4522 -53224.7124 307.2635 -12565.3170 -352.7854 456482.1259 -5.6422 -3.4662 SMD 2406200 -17.4509 -5.40196 -18.8307 0 -0 50.9752 PRESSURE: 2406200 -12010.9 -281.387 2.15003 -281.387 -11892.7 -480.166 23.0674 -465.191 -13644.8 GPRESSURE: 2406200 357.01 -61.7518 36.608 -38.1515 454.21 -276.27 12.4256 -70.4747 -1476.32 PRESSAVG: 2406200 506.866 -36.5291 -47.8644 -36.5291 609.326 -191.287 -30.242 -176.467 -1056.15 GPRESSAVG: 2406200 502.605 -29.3244 -44.8416 -44.949 610.01 -185.842 -25.7934 -176.574 -1069.59 ENERGY: 2406200 6391.7162 12281.2189 5001.1276 251.3665 -113598.7958 1364.6422 3.9257 0.0000 34949.0918 -53355.7070 306.2022 -88304.7988 -53168.9582 308.0065 -12516.1347 -221.6990 456968.6103 20.0123 14.3432 SMD 2406300 -18.1648 -5.68055 -19.148 0 -0 160.853 PRESSURE: 2406300 -11974.6 -123.123 247.537 -123.123 -11822.7 -391.904 261.081 -376.222 -13582.1 GPRESSURE: 2406300 458.441 -64.3646 19.67 109.118 457.46 -391.432 137.09 -185.506 -1244.4 PRESSAVG: 2406300 466.603 11.0189 5.48188 11.0189 635.153 -170.14 23.1453 -155.099 -1076.81 GPRESSAVG: 2406300 480.842 -3.97831 7.99076 29.0965 621.827 -169.861 11.5608 -156.809 -1081.2 ENERGY: 2406300 6379.8016 12153.0002 5013.6698 233.1747 -113515.3855 1251.7829 3.5375 0.0000 35061.8481 -53418.5708 307.1901 -88480.4189 -53230.9192 307.9312 -12459.7897 -109.5011 456910.8702 8.3158 7.1575 SMD 2406400 -18.1177 -5.87119 -18.9141 0 -0 79.2355 PRESSURE: 2406400 -10795.2 -235.02 -129.234 -235.02 -10946.7 -225.913 -114.999 -214.778 -12787.3 GPRESSURE: 2406400 1064.06 -223.469 -118.193 -109.804 979.638 -194.296 -35.0724 -142.896 -901.705 PRESSAVG: 2406400 595.54 32.9252 13.445 32.9252 470.711 -60.8728 28.1592 -45.7827 -1099.43 GPRESSAVG: 2406400 589.646 38.3112 1.51485 28.202 471.386 -60.8835 35.6716 -41.4488 -1097.13 ENERGY: 2406400 6423.5729 12334.2514 4997.8369 243.5393 -113530.7866 1262.5739 2.0174 0.0000 34947.4496 -53319.5451 306.1878 -88266.9948 -53135.7757 307.8693 -11509.7356 380.6652 455864.2493 -11.0611 -12.0320 SMD 2406500 -17.9955 -5.8518 -18.699 0 -0 4.15845 PRESSURE: 2406500 -11797.5 277.72 35.2782 277.72 -11858.1 8.36188 53.0899 24.3738 -13879 GPRESSURE: 2406500 267.456 236.805 50.5198 9.4499 128.974 83.7095 -74.9585 52.3421 -1831.36 PRESSAVG: 2406500 503.792 18.3281 -3.16034 18.3281 663.938 63.9228 13.9255 80.2232 -1189.3 GPRESSAVG: 2406500 510.907 13.2245 -1.137 1.02275 664.74 59.6875 14.5037 70.3607 -1192.05 ENERGY: 2406500 6484.3844 12222.8740 4974.9467 237.1753 -113446.7680 1114.1139 2.5937 0.0000 35067.1546 -53343.5253 307.2366 -88410.6799 -53158.4550 307.8866 -12511.5164 -478.3109 457369.0103 -7.1892 -5.4683 SMD 2406600 -18.1041 -5.98534 -18.606 0 0 -28.5003 PRESSURE: 2406600 -11644.2 106.127 -87.1984 106.127 -11560.5 -303.018 -72.7243 -282.589 -13468 GPRESSURE: 2406600 612.732 59.7774 -61.5165 -19.3144 493.981 -188.446 -147.598 -343.993 -1181.32 PRESSAVG: 2406600 475.134 37.7596 -4.27493 37.7596 643.437 10.3746 13.9156 28.5876 -1112.85 GPRESSAVG: 2406600 463.932 30.8072 -2.71066 53.9987 650.164 1.9345 4.64511 36.4466 -1101.27 ENERGY: 2406600 6447.0600 12254.3916 4988.1964 246.9791 -113300.7151 1011.1423 2.2582 0.0000 34967.9703 -53382.7171 306.3676 -88350.6874 -53203.8007 307.2046 -12224.2356 -24.8685 457407.1261 1.9087 4.2740 SMD 2406700 -18.4015 -5.97656 -18.3398 0 0 -121.295 PRESSURE: 2406700 -11556.3 -128.036 -271.995 -128.036 -11181.4 25.3663 -240.208 35.7655 -12712.6 GPRESSURE: 2406700 961.099 -150.319 -123.413 -157.839 844.806 42.5613 88.2547 3.74535 -662.002 PRESSAVG: 2406700 466.265 -67.5347 -33.5087 -67.5347 575.579 -4.50312 -16.8903 13.1949 -1052.91 GPRESSAVG: 2406700 478.807 -39.9699 -27.9363 -81.4349 578.804 3.19258 -8.07781 8.64607 -1060.67 ENERGY: 2406700 6341.1746 12353.7953 5037.5303 249.8433 -113870.1585 1500.6802 2.4941 0.0000 35070.4967 -53314.1440 307.2659 -88384.6407 -53137.3428 308.3256 -11816.7714 381.3013 455525.0257 -3.6889 -1.0192 SMD 2406800 -18.0876 -6.18186 -18.6143 0 0 -26.3104 PRESSURE: 2406800 -12366.7 104.914 42.1394 104.914 -12165.3 -4.33001 63.232 27.9487 -13770.6 GPRESSURE: 2406800 295.98 -90.0503 149.999 -209.127 284.746 164.466 229.39 -35.9851 -1440.62 PRESSAVG: 2406800 532.218 -51.3643 -100.402 -51.3643 577.095 -17.3848 -75.7314 7.13458 -1131.88 GPRESSAVG: 2406800 530.885 -71.0715 -104.922 -42.2859 571.772 -5.41648 -84.9265 4.39167 -1123.62 ENERGY: 2406800 6371.7477 12202.4058 5033.0738 237.2783 -113366.2528 1290.6534 4.9818 0.0000 35004.4081 -53221.7038 306.6869 -88226.1119 -53037.0291 308.2922 -12767.5167 -286.6304 456879.6274 -7.5231 -6.9882 SMD 2406900 -17.7637 -6.34336 -18.7337 0 -0 14.8192 PRESSURE: 2406900 -11966.2 -11.7553 -168.657 -11.7553 -11802.9 316.483 -148.977 339.958 -13537.4 GPRESSURE: 2406900 322.55 -9.39549 -79.4735 -13.0659 437.074 422.034 -27.3201 203.193 -1490.89 PRESSAVG: 2406900 464.232 -61.0363 -109.846 -61.0363 657.81 27.052 -90.1867 53.8788 -1082.62 GPRESSAVG: 2406900 462.012 -62.3016 -116.647 -61.4133 669.172 14.6563 -83.0648 45.8383 -1092.82 ENERGY: 2406900 6399.6137 12093.8972 5040.5412 242.9165 -113299.4949 1258.6831 3.6906 0.0000 34974.9237 -53285.2288 306.4285 -88260.1526 -53106.0568 307.5387 -12435.4741 -243.7549 456505.8523 13.1392 12.7870 SMD 2407000 -18.0548 -6.16201 -18.8386 0 -0 50.9441 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2407000 -11512.1 -152.571 -166.069 -152.571 -11633.8 224.592 -152.456 245.969 -13211.2 GPRESSURE: 2407000 774.985 -113.006 43.4773 -94.5951 599.999 98.8532 -91.8499 387.182 -1034.93 PRESSAVG: 2407000 641.742 -21.8446 -94.0269 -21.8446 551.663 -32.4202 -77.3772 -9.03108 -1172.18 GPRESSAVG: 2407000 639.058 -17.9893 -85.3762 -14.9379 538.479 -32.7899 -84.0022 -3.42567 -1169.12 TIMING: 2407000 CPU: 26327.4, 0.0229005/step Wall: 26327.4, 0.0229005/step, 30.8648 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2407000 6373.0367 12060.5057 4999.1846 262.4112 -113281.2595 1179.3358 2.4522 0.0000 35104.8357 -53299.4977 307.5667 -88404.3334 -53116.6190 308.0624 -12119.0269 113.3527 456815.2813 7.0752 2.8062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2407000 WRITING COORDINATES TO DCD FILE AT STEP 2407000 WRITING COORDINATES TO RESTART FILE AT STEP 2407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2407000 FINISHED WRITING RESTART VELOCITIES SMD 2407100 -18.5442 -6.27229 -18.9559 0 -0 91.3157 PRESSURE: 2407100 -11751.2 -150.507 -88.1012 -150.507 -11824.6 -78.0507 -53.3227 -52.6465 -13419.1 GPRESSURE: 2407100 746.895 -187.174 -54.6618 -215.974 634.562 -65.6478 4.25793 -156.454 -1184.67 PRESSAVG: 2407100 498.329 -55.1855 -124.438 -55.1855 568.889 77.4211 -94.1431 96.0862 -1163.63 GPRESSAVG: 2407100 488.86 -47.35 -134.622 -49.3765 576.107 79.8154 -82.95 95.9081 -1155.14 ENERGY: 2407100 6396.4053 12253.2004 5019.9536 265.2323 -113622.3657 1273.2674 4.5413 0.0000 35077.9164 -53331.8490 307.3309 -88409.7655 -53152.3448 308.3031 -12331.6202 65.5949 456602.3452 -32.1381 -30.0570 SMD 2407200 -18.5025 -6.19772 -18.7692 0 -0 26.1392 PRESSURE: 2407200 -12058.5 437.683 -261.619 437.683 -11814.6 164.66 -228.908 183.984 -13168.6 GPRESSURE: 2407200 111.018 247.876 -276.153 185.763 460.578 29.6834 -159.28 62.6447 -1335.27 PRESSAVG: 2407200 625.863 51.3054 -129.557 51.3054 633.208 6.29854 -104.1 30.2524 -1198.79 GPRESSAVG: 2407200 631.743 32.5698 -118.794 49.2478 630.533 7.44105 -110.221 28.6004 -1210.78 ENERGY: 2407200 6322.3044 12183.6773 5030.4020 257.1702 -113309.6315 1047.8136 3.5710 0.0000 35104.6748 -53360.0182 307.5653 -88464.6930 -53171.7056 307.8864 -12347.2217 -254.5588 457538.7163 20.0921 17.1660 LDB: ============= START OF LOAD BALANCING ============== 26339.6 LDB: ============== END OF LOAD BALANCING =============== 26339.6 SMD 2407300 -18.4369 -6.11275 -18.0458 0 0 -225.543 PRESSURE: 2407300 -11906.7 341.789 -502.742 341.789 -12190.7 244.292 -464.954 255.862 -13990.7 GPRESSURE: 2407300 394.269 225.432 -170.143 182.253 -90.4209 67.1162 -279.72 67.9333 -1792.65 PRESSAVG: 2407300 647.988 116.456 -22.9127 116.456 503.526 95.019 6.87259 112.104 -1135.85 GPRESSAVG: 2407300 653.035 126.143 -24.0793 113.732 495.347 95.8802 10.9837 111.663 -1134.16 ENERGY: 2407300 6355.0124 12170.3562 5034.0747 218.3900 -113384.0207 1114.5211 3.3627 0.0000 35103.3182 -53384.9854 307.5534 -88488.3036 -53202.4719 306.9952 -12696.0436 -496.2674 456944.0089 5.2221 4.7413 LDB: ============= START OF LOAD BALANCING ============== 26341.9 LDB: TIME 26341.9 LOAD: AVG 1.50786 MAX 1.55285 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22348 LDB: TIME 26341.9 LOAD: AVG 1.50786 MAX 1.55285 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22348 LDB: ============== END OF LOAD BALANCING =============== 26341.9 SMD 2407400 -18.0881 -6.00895 -18.1688 0 0 -183.154 PRESSURE: 2407400 -11959.3 -149.049 -193.895 -149.049 -11140.6 -188.136 -168.816 -185.187 -13953.1 GPRESSURE: 2407400 559.235 -237.892 150.487 -108.38 624.567 -271.269 -70.8417 -196.342 -1707.97 PRESSAVG: 2407400 512.31 29.8449 -103.726 29.8449 664.444 -17.0775 -75.3154 -6.03296 -1189.65 GPRESSAVG: 2407400 515.041 34.0055 -102.804 22.7972 658.546 -29.684 -80.2827 11.2339 -1184.82 ENERGY: 2407400 6349.9138 12065.8453 4999.0202 226.9764 -113162.4465 1121.4639 2.3071 0.0000 35050.1634 -53346.7564 307.0877 -88396.9198 -53166.9395 306.9616 -12350.9960 -174.7214 456540.7046 -4.3002 -3.7459 SMD 2407500 -18.2056 -5.78991 -18.0815 0 0 -213.832 PRESSURE: 2407500 -11947.8 -180.703 268.454 -180.703 -11335.4 -248.633 286.735 -239.469 -13073.2 GPRESSURE: 2407500 414.74 -120.26 354.149 -86.2381 780.145 -147.112 401.44 -228.651 -1014.21 PRESSAVG: 2407500 498.037 6.69563 -47.5446 6.69563 687.334 -11.7522 -25.5262 -7.66478 -1165.43 GPRESSAVG: 2407500 493.526 4.60745 -53.2202 4.74935 690.518 -4.21611 -39.5873 -19.499 -1168.38 ENERGY: 2407500 6386.7356 12145.8900 5067.2974 248.2333 -113527.8855 1340.1736 1.8208 0.0000 35001.6870 -53336.0480 306.6630 -88337.7349 -53153.3624 307.1204 -12118.8390 60.2251 455711.0781 6.6468 5.2200 SMD 2407600 -18.1552 -5.81345 -18.1776 0 0 -180.791 PRESSURE: 2407600 -12222.8 365.129 -304.808 365.129 -11423.3 87.5798 -284.207 96.6 -13108 GPRESSURE: 2407600 358.055 389.379 -219.909 430.646 580.406 186.807 -125.311 114.683 -806.041 PRESSAVG: 2407600 499.437 6.79916 -87.3665 6.79916 666.328 -39.9092 -56.4336 -36.2451 -1230 GPRESSAVG: 2407600 497.642 6.90394 -97.7885 6.48459 673.169 -36.1406 -39.3837 -35.0243 -1228.21 ENERGY: 2407600 6354.6516 12226.9023 5054.9903 265.0457 -113669.7929 1415.6171 2.6376 0.0000 34987.2835 -53362.6647 306.5368 -88349.9483 -53182.8347 308.0131 -12251.3591 44.1400 456110.6681 -21.4114 -19.1331 SMD 2407700 -18.1452 -5.63069 -18.4382 0 0 -90.5954 PRESSURE: 2407700 -11664.7 -149.718 -249.59 -149.718 -11679.6 -194.712 -229.907 -185.795 -13184.1 GPRESSURE: 2407700 526.38 28.8925 -315.889 -27.6291 389.886 -360.853 -31.8188 -190.329 -962.714 PRESSAVG: 2407700 453.884 -50.1208 -157.593 -50.1208 644.831 -77.0404 -134.714 -70.4024 -1122.01 GPRESSAVG: 2407700 449.133 -43.1181 -144.079 -50.0747 640.388 -82.0329 -146.632 -62.6756 -1122.9 ENERGY: 2407700 6362.1777 12312.6181 5041.0665 233.4290 -113496.0871 1146.5395 2.4797 0.0000 34972.5533 -53425.2230 306.4078 -88397.7764 -53243.9430 307.6137 -12176.1660 -15.4828 457208.7918 -7.7663 -11.1268 SMD 2407800 -17.9316 -5.93733 -18.316 0 0 -133.417 PRESSURE: 2407800 -11330.4 -163.508 -139.918 -163.508 -11774 -350.934 -121.741 -336.591 -13355.1 GPRESSURE: 2407800 500.246 -93.277 -147.124 -95.2252 412.003 -270.615 96.9865 -211.319 -869.25 PRESSAVG: 2407800 534.803 -73.7377 -44.3572 -73.7377 660.427 -126.551 -19.5244 -118.796 -1068.81 GPRESSAVG: 2407800 530.877 -77.2467 -40.6954 -69.5094 663.12 -120.519 -19.9607 -119.443 -1063.54 ENERGY: 2407800 6353.2216 12259.3028 5010.6804 267.6453 -113848.2185 1403.5514 2.3508 0.0000 35076.4702 -53474.9961 307.3182 -88551.4663 -53296.3785 307.9433 -12153.1844 14.3333 456363.6013 42.1408 43.4848 SMD 2407900 -17.5734 -6.34197 -18.3589 0 0 -118.834 PRESSURE: 2407900 -11485 282.515 -82.6096 282.515 -11809.9 43.5744 -75.5332 55.8901 -12986.7 GPRESSURE: 2407900 584.467 163.3 -9.58298 343.488 407.104 -139.744 4.39715 58.1612 -826.782 PRESSAVG: 2407900 510.112 20.8183 -55.3058 20.8183 529.796 -41.1948 -43.0306 -28.4019 -1139.26 GPRESSAVG: 2407900 513.151 22.565 -59.9971 13.3055 530.535 -42.822 -39.729 -27.1318 -1146.84 ENERGY: 2407900 6393.2184 12289.4754 4999.4806 226.2414 -113713.6823 1256.8159 0.9663 0.0000 35069.9138 -53477.5706 307.2608 -88547.4844 -53293.2177 308.2475 -12093.8615 54.9297 456244.3521 -33.1186 -34.3835 SMD 2408000 -17.6197 -6.21912 -18.0084 0 0 -240.957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2408000 -11809.8 0.343645 -281.845 0.343645 -11419.5 -30.5609 -264.68 -24.3048 -13467.4 GPRESSURE: 2408000 506.217 -74.9719 -78.9945 -53.7853 855.316 -11.8967 -187.649 100.505 -1355.32 PRESSAVG: 2408000 576.072 -4.85213 -98.7326 -4.85213 701.499 -18.4711 -84.971 -10.0677 -1241.06 GPRESSAVG: 2408000 579.843 -15.416 -108.229 10.923 706.303 -22.0971 -73.1857 -11.7604 -1240.44 TIMING: 2408000 CPU: 26350.4, 0.0229394/step Wall: 26350.4, 0.0229394/step, 30.9109 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2408000 6408.9843 12152.8519 5055.9137 261.0573 -113369.7150 1221.6881 1.4249 0.0000 34877.6129 -53390.1820 305.5760 -88267.7948 -53216.0582 307.8330 -12232.2333 2.0722 456183.0483 12.1687 15.2361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2408000 WRITING COORDINATES TO DCD FILE AT STEP 2408000 WRITING COORDINATES TO RESTART FILE AT STEP 2408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2408000 FINISHED WRITING RESTART VELOCITIES SMD 2408100 -18.2468 -5.81779 -18.6719 0 0 -10.8071 PRESSURE: 2408100 -12054.4 -482.041 -71.9604 -482.041 -11769.4 224.675 -63.6486 231.479 -13030.6 GPRESSURE: 2408100 251.673 -449.871 -77.8061 -529.419 467.83 44.6404 118.331 133.789 -788.333 PRESSAVG: 2408100 551.699 -83.5062 -43.74 -83.5062 659.665 -18.8109 -32.604 -13.1951 -1150.87 GPRESSAVG: 2408100 551.533 -67.7076 -37.9576 -98.2391 657.004 -20.8696 -41.7638 -22.353 -1156.25 ENERGY: 2408100 6297.9502 12202.1654 4952.1855 255.4538 -113553.8577 1222.4816 0.9625 0.0000 35174.4119 -53448.2468 308.1763 -88622.6588 -53267.2360 307.2903 -12284.8051 -22.9432 455501.3775 20.1659 17.4304 SMD 2408200 -18.383 -6.04911 -18.568 0 0 -47.2368 PRESSURE: 2408200 -11639 50.8953 -507.189 50.8953 -11706.5 -193.765 -500.093 -180.7 -13772.5 GPRESSURE: 2408200 503.563 19.1715 -129.77 -164.228 481.599 -201.669 -263.096 -114.959 -1343.81 PRESSAVG: 2408200 553.575 -91.3191 -87.5662 -91.3191 577.182 -17.4273 -59.0672 -17.8977 -1162.32 GPRESSAVG: 2408200 558.045 -105.609 -89.3679 -80.1835 574.992 -12.8208 -53.0446 -13.4683 -1154.91 ENERGY: 2408200 6300.8044 12154.1216 4982.4011 262.8427 -113180.6144 982.3646 1.8962 0.0000 35048.9443 -53447.2394 307.0771 -88496.1837 -53254.1029 307.5824 -12372.6816 -119.5497 455876.0810 -10.5197 -7.2915 SMD 2408300 -18.5031 -6.51739 -18.127 0 0 -200.78 PRESSURE: 2408300 -11813.8 29.0833 -511.037 29.0833 -11603.5 -104.976 -503.974 -78.4676 -13612.3 GPRESSURE: 2408300 492.518 23.5763 -49.6746 43.2652 457.929 80.1707 -198.569 94.0701 -1413.98 PRESSAVG: 2408300 583.939 -30.147 -207.088 -30.147 659.772 -80.8417 -195.308 -63.7168 -1278.83 GPRESSAVG: 2408300 577.876 -30.9432 -202.442 -31.0238 661.034 -81.7469 -202.955 -61.8323 -1272.94 ENERGY: 2408300 6353.7679 12240.6729 5014.3366 244.0414 -113459.8932 1235.9380 1.7363 0.0000 34891.5117 -53477.8883 305.6977 -88369.4000 -53297.8746 307.2546 -12343.1835 -154.5110 454828.3621 -11.7058 -11.3420 SMD 2408400 -18.4182 -6.89979 -19.1688 0 -0 160.766 PRESSURE: 2408400 -11762.6 -24.2442 -165.239 -24.2442 -11244.6 -119.113 -161.952 -88.7761 -13156.6 GPRESSURE: 2408400 606.573 67.0612 -187.487 60.2702 995.687 -22.4673 -129.414 -49.0805 -1151.87 PRESSAVG: 2408400 627.476 -6.61284 -124.733 -6.61284 599.121 -149.083 -119.446 -117.355 -1245.11 GPRESSAVG: 2408400 637.24 -10.4724 -125.915 -7.54069 594.746 -142.907 -120.068 -119.195 -1257.01 ENERGY: 2408400 6452.8929 12261.8528 5003.8290 254.6382 -113534.9371 1343.7843 2.5665 0.0000 34822.5113 -53392.8620 305.0932 -88215.3733 -53213.3702 307.2218 -12054.6000 150.1292 454153.3601 -6.1727 -8.3416 SMD 2408500 -18.0221 -7.06976 -19.3894 0 -0 237.047 PRESSURE: 2408500 -11325.9 221.083 -39.0606 221.083 -12019.1 -190.619 -35.5348 -172.871 -13592 GPRESSURE: 2408500 675.571 222.721 -92.7616 39.6039 297.602 -188.586 -110.808 20.7197 -1433.91 PRESSAVG: 2408500 702.098 -136.792 -100.29 -136.792 625.63 -122.367 -97.237 -94.6597 -1321.65 GPRESSAVG: 2408500 693.918 -124.063 -101.625 -138.25 630.605 -129.071 -89.5542 -95.4704 -1314.06 ENERGY: 2408500 6342.8233 12265.8296 4941.5349 245.6704 -113512.4776 1276.6285 1.7112 0.0000 34980.2615 -53458.0183 306.4753 -88438.2798 -53273.6855 308.4362 -12312.3449 -153.5783 455196.7572 2.0267 3.4879 SMD 2408600 -17.7459 -7.07796 -19.059 0 -0 121.924 PRESSURE: 2408600 -11519.4 5.13532 -142.354 5.13532 -11406.6 -97.8197 -129.379 -86.7901 -13327.5 GPRESSURE: 2408600 544.328 -194.146 22.982 -51.1195 824.129 53.6167 -58.8442 -58.6751 -1146.26 PRESSAVG: 2408600 614.746 -68.4897 -53.031 -68.4897 614.107 -152.366 -44.5164 -141.223 -1283.37 GPRESSAVG: 2408600 620.463 -58.1392 -54.4032 -75.3683 613.024 -144.552 -52.4387 -143.175 -1280.32 ENERGY: 2408600 6317.2236 12130.0858 4988.4674 257.1487 -113527.8572 1350.9236 1.9817 0.0000 34928.7886 -53553.2378 306.0243 -88482.0264 -53363.7436 307.8486 -12084.5228 74.0646 454671.2153 -18.1733 -15.6099 SMD 2408700 -18.0636 -7.04547 -18.6622 0 0 -16.2681 PRESSURE: 2408700 -11741.7 -269.611 -186.175 -269.611 -11546.6 -125.158 -171.922 -105.771 -13906.9 GPRESSURE: 2408700 649.398 -216.831 55.8698 -193.688 868.273 -59.3476 139.657 -91.0736 -1442.02 PRESSAVG: 2408700 558.94 -27.8041 -29.6186 -27.8041 588.323 -165.698 -18.1744 -152.373 -1171.15 GPRESSAVG: 2408700 556.906 -34.7349 -31.9089 -20.7183 587.829 -171.59 -12.2479 -157.547 -1174.08 ENERGY: 2408700 6348.8399 12191.9991 5009.0073 244.4623 -113820.5621 1400.8747 2.0742 0.0000 35032.9571 -53590.3475 306.9370 -88623.3046 -53404.4309 307.3892 -12398.3846 25.2161 455151.0171 -7.9607 -9.7805 SMD 2408800 -17.6051 -6.6882 -18.6107 0 0 -34.5041 PRESSURE: 2408800 -11490.4 -386.433 53.841 -386.433 -11328.6 -322.553 63.0656 -310.247 -13498.5 GPRESSURE: 2408800 1080.19 -31.7123 55.4561 -131.914 828.926 -135.857 -48.3368 39.7893 -1079.18 PRESSAVG: 2408800 715.938 -124.597 2.30582 -124.597 614.706 -188.625 12.8731 -171.156 -1345.02 GPRESSAVG: 2408800 718.264 -125.824 21.7547 -125.951 614.849 -194.513 -0.442523 -159.337 -1334.51 ENERGY: 2408800 6340.7778 12132.9530 4979.3771 262.7241 -113872.5043 1498.7223 0.5987 0.0000 35061.0956 -53596.2559 307.1835 -88657.3514 -53409.1844 307.8968 -12105.8583 276.6482 455246.4660 -4.7917 -0.4641 SMD 2408900 -17.4934 -6.19059 -18.2421 0 0 -162.881 PRESSURE: 2408900 -11838.1 -35.7753 -323.916 -35.7753 -12469.5 -257.553 -310.854 -243.688 -14211.5 GPRESSURE: 2408900 553.842 -31.3076 -236.615 138.392 -273.348 -121.87 -221.785 -193.475 -1878.65 PRESSAVG: 2408900 589.828 -91.2141 -38.6662 -91.2141 626.491 -128.362 -26.9025 -113.052 -1233.97 GPRESSAVG: 2408900 583.621 -85.6769 -49.52 -93.9618 624.034 -117.698 -14.4816 -120.834 -1239.78 ENERGY: 2408900 6507.5260 12202.5544 4913.1364 247.0090 -113497.1901 1093.3317 1.6694 0.0000 34869.7035 -53662.2597 305.5067 -88531.9631 -53485.8699 306.7080 -12839.6810 -532.7192 456033.2238 -5.8824 -10.7074 SMD 2409000 -17.5637 -5.90922 -17.9873 0 0 -251.745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2409000 -11823.4 -118.372 -302.914 -118.372 -11871 131.955 -284.964 143.983 -13802.6 GPRESSURE: 2409000 753.708 -174.08 -322.185 -148.57 507.265 -51.3963 -288.39 94.4385 -1269.34 PRESSAVG: 2409000 566.177 -68.6784 -53.1359 -68.6784 602.546 -105.315 -37.5708 -90.5649 -1186.81 GPRESSAVG: 2409000 568.532 -68.7363 -55.803 -67.2489 607.65 -108.364 -44.0981 -91.6266 -1188.08 TIMING: 2409000 CPU: 26373.3, 0.0229065/step Wall: 26373.3, 0.0229065/step, 30.8601 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2409000 6398.7233 12083.5031 4965.3733 236.9411 -113413.7609 1054.6439 2.2299 0.0000 34957.8974 -53714.4489 306.2794 -88672.3463 -53529.4513 306.4362 -12499.0149 -2.7901 456070.3788 -6.0281 -3.9668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2409000 WRITING COORDINATES TO DCD FILE AT STEP 2409000 WRITING COORDINATES TO RESTART FILE AT STEP 2409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2409000 FINISHED WRITING RESTART VELOCITIES SMD 2409100 -17.3979 -6.15773 -18.4965 0 0 -75.2002 PRESSURE: 2409100 -11301.2 -242.054 -270.023 -242.054 -11777.6 298.751 -260.471 305.059 -13446.9 GPRESSURE: 2409100 965.361 -95.8835 -139.178 -136.978 539.533 32.988 -291.018 24.108 -1414.03 PRESSAVG: 2409100 551.744 -163.275 -121.584 -163.275 607.939 -61.4992 -107.105 -50.6046 -1220.76 GPRESSAVG: 2409100 541.052 -175.266 -115.992 -171.534 613.723 -63.2588 -103.724 -38.8635 -1227.77 ENERGY: 2409100 6388.2556 12202.3625 4943.4126 256.8314 -113644.6792 1363.7399 1.4858 0.0000 34831.1948 -53657.3966 305.1693 -88488.5914 -53467.8216 306.3742 -12175.2219 30.2866 455410.8335 -20.3583 -24.3311 SMD 2409200 -17.2698 -6.26181 -18.8003 0 -0 29.9761 PRESSURE: 2409200 -11677.1 0.736152 -160.638 0.736152 -12073 400.235 -154.686 403.898 -13959.8 GPRESSURE: 2409200 437.584 244.776 -82.7637 180.089 351.704 243.739 -90.3048 278.4 -1560.19 PRESSAVG: 2409200 516.661 -69.5282 48.9738 -69.5282 741.754 -25.99 55.6794 -20.7364 -1369.35 GPRESSAVG: 2409200 522.309 -65.5792 50.7914 -66.0458 735.778 -24.2916 70.3718 -22.6131 -1367.05 ENERGY: 2409200 6450.8996 12160.8118 4969.7939 267.0166 -113651.1930 1198.6530 0.6746 0.0000 34992.1653 -53611.1782 306.5796 -88603.3435 -53430.0861 307.2428 -12569.9569 -256.9660 456048.9462 -36.9781 -36.3226 SMD 2409300 -17.5834 -6.66079 -19.0168 0 -0 104.857 PRESSURE: 2409300 -11184.1 -193.005 -61.3466 -193.005 -11312.7 15.5592 -57.9931 30.9047 -13112.9 GPRESSURE: 2409300 911.869 -130.285 7.28918 -212.515 1020.69 26.7299 -80.7148 124.23 -1002.44 PRESSAVG: 2409300 579.685 -33.3014 -73.2383 -33.3014 727.847 0.527369 -68.0171 11.9219 -1203.49 GPRESSAVG: 2409300 576.618 -32.986 -80.4984 -25.9671 729.606 0.729802 -84.4187 5.4536 -1204.31 ENERGY: 2409300 6310.4707 12213.6892 4975.8655 247.5158 -113757.4207 1334.5273 0.8889 0.0000 34974.6360 -53699.8273 306.4260 -88674.4633 -53508.1516 306.8990 -11869.8802 310.0406 454470.0731 34.6795 33.9704 SMD 2409400 -17.1993 -7.00713 -18.6059 0 0 -38.2647 PRESSURE: 2409400 -11148.9 -176.988 -117.606 -176.988 -11240.2 -61.2566 -101.121 -42.5659 -13140.2 GPRESSURE: 2409400 1103.33 -99.073 -128.721 -181.752 750.901 37.1718 -69.4928 95.8208 -938.668 PRESSAVG: 2409400 551.31 -55.4956 -26.8922 -55.4956 765.78 -25.9493 -16.2919 -9.9046 -1294.72 GPRESSAVG: 2409400 560.515 -55.0648 -17.2811 -57.2408 754.63 -24.7712 -18.1001 -10.0454 -1294.27 ENERGY: 2409400 6415.9425 12165.1179 5026.8668 238.3256 -113978.0607 1588.1609 1.8497 0.0000 34888.9805 -53652.8167 305.6755 -88541.7972 -53472.6063 306.8938 -11843.1038 305.1874 454666.3940 7.4553 6.9584 SMD 2409500 -16.4887 -6.62362 -18.433 0 0 -98.6575 PRESSURE: 2409500 -11724.9 -311.815 83.9686 -311.815 -11053 144.06 100.779 154.674 -13489.3 GPRESSURE: 2409500 935.55 -108.188 40.9988 -215.055 1090.61 -12.9004 -52.9334 129.014 -1322.68 PRESSAVG: 2409500 710.894 -106.854 54.7152 -106.854 762.159 -35.9587 72.3815 -20.5867 -1501.07 GPRESSAVG: 2409500 710.304 -108.222 43.3801 -108.36 774.211 -38.7937 71.628 -18.511 -1499.22 ENERGY: 2409500 6437.7558 12056.0484 4971.8767 261.9159 -113816.1760 1395.7577 1.4809 0.0000 34984.5330 -53706.8076 306.5127 -88691.3406 -53517.3564 306.9070 -12089.0756 234.4919 455283.6498 -9.3386 -4.9006 SMD 2409600 -16.3882 -6.90782 -18.3788 0 0 -117.83 PRESSURE: 2409600 -11730.5 -158.974 -19.1272 -158.974 -11756.7 -142.448 -10.3266 -127.873 -13174.8 GPRESSURE: 2409600 531.396 77.1524 -107.195 1.66407 569.822 -37.1453 -198.296 13.5669 -1246.11 PRESSAVG: 2409600 674.082 -101.593 -129.131 -101.593 712.408 -120.902 -112.024 -108.924 -1356.47 GPRESSAVG: 2409600 672.401 -105.343 -123.305 -103.712 706.535 -118.142 -109.587 -107.625 -1346.09 ENERGY: 2409600 6451.1374 12248.7910 4979.7409 257.6426 -113882.3742 1446.5857 0.7644 0.0000 34758.7932 -53738.9190 304.5349 -88497.7122 -53566.4977 306.5575 -12220.6518 -48.2978 455660.4784 10.0055 10.9494 SMD 2409700 -16.2519 -7.01849 -18.9477 0 -0 79.4639 PRESSURE: 2409700 -11868.4 1.7387 504.728 1.7387 -11391.8 -332.298 514.807 -309.98 -13529.5 GPRESSURE: 2409700 607.547 66.4512 122.736 -62.5837 1046.97 -85.4559 203.697 -17.2004 -1251.29 PRESSAVG: 2409700 722.289 -45.0223 -49.3394 -45.0223 735.121 -57.9471 -39.4062 -39.3845 -1374.85 GPRESSAVG: 2409700 718.702 -46.0383 -55.5459 -43.036 737.586 -58.3057 -33.1688 -35.5997 -1380.63 ENERGY: 2409700 6345.2271 12143.2985 4959.5344 249.8481 -113993.6607 1479.5957 1.5419 0.0000 35180.8209 -53633.7940 308.2325 -88814.6149 -53447.2552 307.3094 -12263.2391 134.4088 455749.2202 27.5209 25.2198 SMD 2409800 -16.366 -6.91725 -19.0946 0 -0 130.134 PRESSURE: 2409800 -11607.4 144.304 109.93 144.304 -11075.8 -121.402 121.081 -97.8218 -12989.5 GPRESSURE: 2409800 1026.15 -23.5713 134.651 187.693 1279.33 -147.664 140.266 63.5657 -670.808 PRESSAVG: 2409800 598.174 -64.1585 5.70906 -64.1585 683.902 -84.4651 12.7897 -64.8186 -1237.09 GPRESSAVG: 2409800 600.133 -59.8981 6.21516 -70.6512 688.518 -76.6042 9.28508 -61.8919 -1238.64 ENERGY: 2409800 6335.7494 12120.0164 4992.4383 241.3063 -113954.9549 1685.7408 1.6869 0.0000 34996.1911 -53581.8257 306.6149 -88578.0168 -53395.9432 307.1041 -11890.9106 544.8902 455560.8924 14.9968 16.6717 SMD 2409900 -16.3965 -6.43058 -18.8187 0 -0 33.9363 PRESSURE: 2409900 -12291.9 -23.3288 -214.933 -23.3288 -11386.1 -39.4854 -199.552 -21.5265 -13381.7 GPRESSURE: 2409900 286.68 -49.0207 -161.8 -85.2828 887.717 -87.0681 59.361 79.2604 -1413.01 PRESSAVG: 2409900 524.343 14.4382 -106.097 14.4382 770.707 -130.948 -91.3129 -107.497 -1274.53 GPRESSAVG: 2409900 524.738 14.2614 -98.0082 17.8711 759.412 -141.528 -85.0738 -111.931 -1282.75 ENERGY: 2409900 6310.1150 12133.0781 5031.3770 259.2176 -113759.0469 1352.7025 1.6332 0.0000 35104.2268 -53566.6968 307.5614 -88670.9236 -53383.7813 307.1229 -12353.2200 -79.5391 456283.9308 6.8400 0.4682 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2410000 -16.8149 -6.2951 -18.6574 0 0 -22.4427 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2410000 -12008.6 515.574 -155.5 515.574 -11144.8 -19.7564 -145.224 2.35674 -13082.5 GPRESSURE: 2410000 271.6 515.216 -13.2662 277.004 714.763 -136.413 -135.347 4.32388 -1216.51 PRESSAVG: 2410000 515.67 106.311 -5.47465 106.311 686.448 -53.8722 6.43389 -33.1216 -1185.95 GPRESSAVG: 2410000 514.711 104.896 -13.6981 104.294 684.399 -54.7257 13.2208 -40.1311 -1184.61 TIMING: 2410000 CPU: 26396.2, 0.022934/step Wall: 26396.2, 0.022934/step, 30.8908 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410000 6347.0442 12180.8663 5047.1870 264.8365 -113564.4319 1233.9638 1.6283 0.0000 34836.1174 -53652.7883 305.2124 -88488.9057 -53470.2108 307.3279 -12078.6627 -76.7170 456428.3015 5.3893 4.8347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2410000 WRITING COORDINATES TO DCD FILE AT STEP 2410000 WRITING COORDINATES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART VELOCITIES SMD 2410100 -16.3941 -6.28099 -18.753 0 -0 10.4286 PRESSURE: 2410100 -12174 88.9813 -447.977 88.9813 -11293 86.4708 -441.402 101.893 -12795.2 GPRESSURE: 2410100 261.68 84.4527 -424.7 -46.7827 471.533 -50.3516 -216.226 194.334 -1101.91 PRESSAVG: 2410100 391.7 79.6264 -125.21 79.6264 683.944 -36.5669 -118.824 -17.4715 -1180.45 GPRESSAVG: 2410100 400.352 73.8415 -110.571 87.622 691.763 -37.834 -138.966 -14.2138 -1183.57 ENERGY: 2410100 6331.1988 12204.7507 4972.5654 255.4041 -113898.1856 1442.7985 0.6479 0.0000 34970.0813 -53720.7388 306.3861 -88690.8201 -53539.2792 306.7984 -12087.3929 -122.9004 455908.6232 -34.9352 -30.4849 SMD 2410200 -16.0386 -6.59428 -18.9181 0 -0 67.4238 PRESSURE: 2410200 -12113.1 170.807 -600.2 170.807 -11874.9 7.97518 -595.173 40.8034 -13323.8 GPRESSURE: 2410200 356.617 92.814 -42.5916 176.507 288.319 -108.807 -234.218 -119.415 -1519.06 PRESSAVG: 2410200 466.718 73.7843 -121.22 73.7843 689.251 -25.5431 -117.682 0.160752 -1084.49 GPRESSAVG: 2410200 467.447 81.9224 -127.897 67.9781 690.465 -24.0987 -110.224 5.42424 -1077.14 ENERGY: 2410200 6366.8182 12286.8802 4979.3744 233.3682 -113632.7009 1147.2800 2.3362 0.0000 34953.2089 -53663.4348 306.2383 -88616.6438 -53478.9173 306.6745 -12437.2440 -291.3750 456828.0133 23.8257 26.9250 SMD 2410300 -16.1943 -6.68064 -18.8854 0 -0 55.7238 PRESSURE: 2410300 -11920.9 -103.154 -105.053 -103.154 -11655.2 33.9127 -98.8704 56.3046 -13639.5 GPRESSURE: 2410300 468.481 -121.53 26.126 -107.319 859.424 -162.759 -45.1332 -172.268 -1393.54 PRESSAVG: 2410300 481.948 31.3273 -154.141 31.3273 628.493 10.6402 -152.446 39.443 -1111.79 GPRESSAVG: 2410300 474.679 30.8487 -149.043 36.7938 641.346 10.1619 -158.903 24.8286 -1115.2 ENERGY: 2410300 6366.9458 12152.3227 4997.4940 236.3816 -113734.2601 1335.7173 1.2031 0.0000 34917.6826 -53726.5130 305.9270 -88644.1957 -53541.3775 306.8944 -12405.1996 -21.8787 456041.2685 -0.4502 0.2761 SMD 2410400 -15.9852 -6.78278 -18.6554 0 0 -24.5301 PRESSURE: 2410400 -12324.8 -48.0386 -95.3275 -48.0386 -11608.2 40.0337 -88.9093 56.0738 -13701.9 GPRESSURE: 2410400 188.558 -127.743 -2.85038 -48.699 651.732 -80.5404 -25.4339 126.255 -1560.18 PRESSAVG: 2410400 535.974 -57.628 -9.38532 -57.628 694.602 65.7956 -1.60062 83.3511 -1282.84 GPRESSAVG: 2410400 536.117 -57.4748 -20.4282 -58.3559 681.584 66.5317 -4.55435 94.7044 -1276.83 ENERGY: 2410400 6379.8091 12133.8233 4998.4744 225.1210 -113725.8005 1315.9701 1.2054 0.0000 35011.4440 -53659.9531 306.7485 -88671.3971 -53476.7447 306.4818 -12544.9590 -239.9638 455509.2628 -17.4229 -19.7096 SMD 2410500 -15.5377 -6.9053 -18.4591 0 0 -93.078 PRESSURE: 2410500 -11548.5 -436.413 -31.2124 -436.413 -11160.2 52.3354 -23.2254 82.6974 -12785.8 GPRESSURE: 2410500 974.777 -164.204 29.0808 -149.729 1165.04 -90.4507 17.6215 -67.3373 -552.755 PRESSAVG: 2410500 515.512 -48.5938 -98.0188 -48.5938 620.561 105.758 -91.7037 129.33 -1218.64 GPRESSAVG: 2410500 508.143 -43.3591 -103.995 -46.368 620.655 109.089 -77.2501 131.373 -1218.96 ENERGY: 2410500 6315.9963 12095.0606 4932.8030 247.1588 -113643.7866 1253.0135 1.9510 0.0000 35237.2089 -53560.5944 308.7265 -88797.8033 -53375.7874 307.4847 -11831.4849 529.0210 455509.7006 -27.5229 -30.0536 SMD 2410600 -15.3123 -6.90127 -18.1403 0 0 -204.151 PRESSURE: 2410600 -11954.7 92.002 -177.937 92.002 -12171.5 -66.4266 -169.503 -53.2177 -13743 GPRESSURE: 2410600 520.062 178.238 -195.127 182.018 368.227 176.288 -113.943 -64.946 -1473.33 PRESSAVG: 2410600 545.644 69.6902 24.4513 69.6902 646.196 56.2056 32.7998 77.3988 -1045.15 GPRESSAVG: 2410600 546.19 62.1762 21.0074 63.1186 647.811 52.318 36.3157 68.3727 -1051.45 ENERGY: 2410600 6407.9134 12259.6378 4950.6470 244.4557 -113728.5965 1329.5016 0.9335 0.0000 34966.2543 -53569.2530 306.3526 -88535.5074 -53380.3464 307.5628 -12623.0717 -195.0131 455942.2371 48.8961 47.5161 SMD 2410700 -15.6762 -6.69891 -18.2458 0 0 -167.853 PRESSURE: 2410700 -11536.3 30.7915 300.912 30.7915 -11281.3 -108.884 308.55 -95.175 -12702 GPRESSURE: 2410700 761.25 -84.4478 146.07 -148.32 920.996 -102.195 125.317 -51.0342 -548.026 PRESSAVG: 2410700 505.633 5.78953 -57.0173 5.78953 664.869 -57.3164 -48.2245 -47.2503 -1243.2 GPRESSAVG: 2410700 509.572 4.39027 -49.7069 5.62013 661.955 -54.0418 -46.7936 -42.1546 -1245.5 ENERGY: 2410700 6391.0037 12172.9108 4922.8217 264.0566 -113741.3853 1525.2652 1.1453 0.0000 34950.8455 -53513.3365 306.2176 -88464.1820 -53331.3806 307.8328 -11839.8464 378.0735 456680.8821 -24.2333 -24.6582 SMD 2410800 -16.225 -6.39453 -18.7802 0 -0 17.4461 PRESSURE: 2410800 -11967.7 182.5 38.1583 182.5 -11071.6 -42.5907 45.7317 -9.57015 -12702.8 GPRESSURE: 2410800 269.224 -61.6086 67.3591 49.3743 733.886 32.6105 21.9149 -65.1663 -673.872 PRESSAVG: 2410800 482.499 58.8585 -79.1962 58.8585 605.697 32.2976 -72.2125 55.8913 -1186.72 GPRESSAVG: 2410800 485.913 58.8945 -73.2967 68.9384 602.633 29.63 -81.2588 51.7492 -1186.67 ENERGY: 2410800 6272.6730 12212.2607 4959.7532 250.6058 -113856.9298 1461.2985 3.3060 0.0000 35156.4571 -53540.5756 308.0190 -88697.0327 -53351.8329 307.8785 -11914.0264 109.7458 456538.3647 -32.8421 -32.7087 SMD 2410900 -16.5004 -6.51188 -18.9043 0 -0 60.216 PRESSURE: 2410900 -11961.6 456.56 -232.834 456.56 -11521.4 222.453 -221.817 257.853 -12993.6 GPRESSURE: 2410900 291.688 141.371 -1.98578 223.743 451.506 200.702 -102.1 203.285 -1059.98 PRESSAVG: 2410900 620.101 151.429 75.0827 151.429 610.171 -82.3765 84.1435 -48.4584 -1139.17 GPRESSAVG: 2410900 619.513 154.789 70.6646 143.758 618.18 -85.9476 88.9097 -47.161 -1135.76 ENERGY: 2410900 6319.5401 12165.6146 5001.1757 238.8350 -113570.5061 1122.0277 3.1175 0.0000 35186.3767 -53533.8188 308.2811 -88720.1955 -53347.5409 308.1507 -12158.8931 -105.5963 456378.3478 30.3657 33.9782 SMD 2411000 -16.4733 -6.54471 -19.1006 0 -0 128.05 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2411000 -11958 -34.9159 -58.7359 -34.9159 -11396.7 81.8675 -53.2653 110.587 -13515.3 GPRESSURE: 2411000 595.076 78.3155 46.2516 -44.212 682.94 -63.9313 37.7982 81.4472 -1511.04 PRESSAVG: 2411000 652.672 74.0499 -43.389 74.0499 651.559 -31.9335 -35.879 1.69212 -1200.99 GPRESSAVG: 2411000 652.417 71.9282 -33.8752 69.6851 647.831 -22.9704 -45.9935 5.13046 -1198.08 TIMING: 2411000 CPU: 26419.1, 0.0228793/step Wall: 26419.1, 0.0228793/step, 30.8108 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2411000 6356.9756 12200.0104 5025.8260 251.9630 -113593.6016 1202.1062 2.2569 0.0000 35010.3030 -53544.1606 306.7385 -88554.4635 -53366.5273 307.9767 -12290.0155 -77.6762 455074.4904 34.4133 34.0572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2411000 WRITING COORDINATES TO DCD FILE AT STEP 2411000 WRITING COORDINATES TO RESTART FILE AT STEP 2411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2411000 FINISHED WRITING RESTART VELOCITIES SMD 2411100 -16.4565 -6.51312 -19.283 0 -0 191.058 PRESSURE: 2411100 -11937.5 3.32441 -511.406 3.32441 -12367.4 52.3553 -506.362 82.5718 -13982.3 GPRESSURE: 2411100 344.479 129.395 -342.826 127.608 7.7643 -114.065 -411.381 -56.0292 -1635.21 PRESSAVG: 2411100 630.117 48.4537 36.6919 48.4537 451.897 26.4728 42.1966 55.6844 -1194.99 GPRESSAVG: 2411100 630.274 49.2783 25.9738 56.1709 460.292 17.7493 42.1444 52.4042 -1195.69 ENERGY: 2411100 6410.3901 12173.5758 5054.5938 236.9401 -113697.5480 1143.5125 2.3299 0.0000 35204.4153 -53471.7905 308.4392 -88676.2058 -53286.4320 307.5927 -12762.4024 -427.6569 455814.2668 -37.6590 -35.0422 SMD 2411200 -16.1564 -6.63242 -19.3384 0 -0 209.966 PRESSURE: 2411200 -11963.4 30.5421 57.8991 30.5421 -11537.3 181.764 59.7723 209.463 -13607.3 GPRESSURE: 2411200 763.629 41.1865 -73.2621 32.4892 962.406 62.97 -25.5582 99.93 -1133.63 PRESSAVG: 2411200 735.659 -32.4529 -40.0419 -32.4529 753.16 14.1068 -34.9295 44.7653 -1360.59 GPRESSAVG: 2411200 735.383 -24.5794 -41.2808 -33.2572 751.115 18.7368 -34.2962 47.4882 -1357.47 ENERGY: 2411200 6474.5170 11996.9392 5027.7975 244.2506 -114025.2968 1487.8684 1.9129 0.0000 35246.4798 -53545.5314 308.8077 -88792.0112 -53363.7358 308.5105 -12369.3320 197.4693 454179.5710 42.7415 43.0102 LDB: ============= START OF LOAD BALANCING ============== 26431.3 LDB: ============== END OF LOAD BALANCING =============== 26431.3 SMD 2411300 -16.4789 -6.63702 -19.5428 0 -0 280.638 PRESSURE: 2411300 -11786 -250.574 39.433 -250.574 -11790.1 253.008 35.4313 263.023 -13861.1 GPRESSURE: 2411300 539.03 23.0863 30.2745 74.7665 732.627 145.719 -61.5319 141.015 -1437.56 PRESSAVG: 2411300 647.762 43.418 -23.6886 43.418 637.063 -26.9988 -26.7144 -9.91978 -1303.98 GPRESSAVG: 2411300 635.97 36.615 -16.5195 41.9405 629.536 -19.9964 -20.9757 -15.373 -1301.14 ENERGY: 2411300 6298.8490 12193.3454 4992.1461 260.3189 -113594.8179 1152.5718 1.3653 0.0000 35044.7547 -53651.4667 307.0403 -88696.2214 -53463.2359 307.9003 -12479.0600 -55.3008 456017.8080 -6.3855 -11.8778 LDB: ============= START OF LOAD BALANCING ============== 26433.5 LDB: TIME 26433.5 LOAD: AVG 1.51993 MAX 1.55638 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23763 LDB: TIME 26433.5 LOAD: AVG 1.51993 MAX 1.55638 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23763 LDB: ============== END OF LOAD BALANCING =============== 26433.5 SMD 2411400 -16.8281 -6.43384 -19.1745 0 -0 152.339 PRESSURE: 2411400 -11632.9 -528.568 -127.449 -528.568 -11736.1 -205.247 -121.451 -191.29 -13420.3 GPRESSURE: 2411400 688.97 -165.337 -109.421 -197.917 646.629 -168.891 76.4455 -26.3842 -1055.67 PRESSAVG: 2411400 581.554 -12.9175 -133.477 -12.9175 614.073 -55.9207 -132.371 -42.2938 -1162.32 GPRESSAVG: 2411400 585.395 -16.512 -123.396 -14.302 615.275 -58.7038 -132.688 -31.8469 -1171.28 ENERGY: 2411400 6280.9826 12264.3541 4966.2912 245.0216 -113751.1343 1272.3740 1.9928 0.0000 34975.7005 -53744.4173 306.4353 -88720.1178 -53562.0257 306.6681 -12263.1003 93.3094 454581.4048 11.1029 9.7970 SMD 2411500 -16.8471 -6.2404 -19.152 0 -0 144.18 PRESSURE: 2411500 -11330.7 -37.67 105.196 -37.67 -11126.2 -363.25 118.173 -339.441 -13050.3 GPRESSURE: 2411500 855.53 26.8127 4.56963 68.5062 1181.25 -250.593 44.2855 -179.651 -473.249 PRESSAVG: 2411500 543.034 -2.13728 -88.8554 -2.13728 647.479 -17.4338 -76.7516 1.84373 -1162.96 GPRESSAVG: 2411500 544.578 4.28999 -91.1069 -15.9593 645.926 -28.8882 -82.7617 5.58547 -1155.19 ENERGY: 2411500 6330.4938 12158.5224 5015.9357 255.7732 -113664.1687 1185.0108 2.3207 0.0000 35072.1608 -53643.9512 307.2805 -88716.1120 -53457.0111 307.2255 -11835.7169 521.1779 453896.5597 9.1854 11.7729 SMD 2411600 -17.2959 -5.86222 -19.0418 0 -0 105.536 PRESSURE: 2411600 -12447.4 -286.179 -162.1 -286.179 -11841.3 -170.78 -148.992 -136.653 -13918.4 GPRESSURE: 2411600 -25.4818 -89.7057 -24.2125 -145.222 402.553 70.9405 -112.542 -181.903 -1791.1 PRESSAVG: 2411600 507.181 5.96013 -5.43544 5.96013 610.135 -6.04619 8.32212 19.83 -1087.12 GPRESSAVG: 2411600 516.865 -5.817 -11.8572 13.8568 610.723 1.60791 20.6674 1.10605 -1090.36 ENERGY: 2411600 6417.1314 12192.6668 4940.7812 245.6227 -113620.7614 1120.0159 3.5380 0.0000 34988.0706 -53712.9348 306.5437 -88701.0054 -53533.7562 307.0867 -12735.6665 -471.3431 455837.0761 10.0649 12.4097 SMD 2411700 -17.6913 -5.37675 -19.1752 0 -0 151.517 PRESSURE: 2411700 -12093.1 186.364 -373.292 186.364 -11160.6 -12.8443 -363.019 12.068 -12895.3 GPRESSURE: 2411700 674.443 314.271 -221.562 107.658 1105.77 -94.817 -60.8201 39.0938 -613.907 PRESSAVG: 2411700 589.859 -45.008 -56.6607 -45.008 608.276 -81.4437 -45.8431 -55.2696 -1159.02 GPRESSAVG: 2411700 584.821 -41.4395 -60.9647 -38.0223 612.128 -89.4882 -42.504 -36.0283 -1165.91 ENERGY: 2411700 6431.0496 12177.4948 5031.4523 252.2854 -114154.7234 1543.8791 2.1853 0.0000 34998.4949 -53717.8819 306.6350 -88716.3768 -53540.3890 307.1164 -12049.6652 388.7679 454643.4609 13.0372 10.3457 SMD 2411800 -18.0716 -5.69081 -19.3567 0 -0 214.248 PRESSURE: 2411800 -12495.7 144.581 -118.344 144.581 -11769.3 -60.0213 -122.533 -40.1246 -13298.9 GPRESSURE: 2411800 -124.732 6.33246 18.0315 46.5977 235.077 -94.2656 -0.575689 -249.689 -1227.36 PRESSAVG: 2411800 470.793 -15.4941 -110.08 -15.4941 592.024 -129.454 -106.092 -105.381 -1134.74 GPRESSAVG: 2411800 471.417 -14.7813 -106.112 -20.2523 588.949 -127.028 -117.183 -108.272 -1131.34 ENERGY: 2411800 6355.9054 12259.0393 5004.5905 227.6813 -113547.7504 1053.3465 0.9852 0.0000 34858.9528 -53787.2493 305.4125 -88646.2021 -53606.1792 307.1633 -12521.2823 -372.3400 455418.7036 -23.9761 -23.6567 SMD 2411900 -17.9068 -6.18535 -19.0328 0 -0 101.354 PRESSURE: 2411900 -11712.8 -261.537 -8.54496 -261.537 -11796.1 112.666 -6.63259 128.008 -13465.1 GPRESSURE: 2411900 664.608 -191.675 -8.17511 -218.486 398.408 49.4585 65.5305 -158.263 -1243.63 PRESSAVG: 2411900 563.633 -93.4418 -110.695 -93.4418 582.206 -96.8554 -112.547 -79.1632 -1110.55 GPRESSAVG: 2411900 560.832 -93.1569 -109.135 -92.9335 583.344 -95.957 -99.0298 -89.5216 -1109.66 ENERGY: 2411900 6285.7454 12153.0039 5071.0610 234.7145 -113709.5330 1222.0927 0.8662 0.0000 34931.0890 -53810.9603 306.0445 -88742.0492 -53627.0218 306.8542 -12324.6644 -60.2052 455145.6889 11.7619 11.5048 SMD 2412000 -17.702 -5.93844 -18.5986 0 0 -49.8145 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2412000 -11517.4 -241.856 -553.858 -241.856 -11314.2 369.125 -547.837 379.963 -13243.9 GPRESSURE: 2412000 936.124 -42.8556 -118.59 6.91197 688.084 309.334 -267.721 125.158 -791.856 PRESSAVG: 2412000 632.823 -79.7481 -53.9103 -79.7481 675.279 -81.9021 -50.0283 -72.418 -1200.65 GPRESSAVG: 2412000 633.167 -73.0088 -64.3793 -83.7571 666.875 -82.308 -52.4406 -67.4046 -1195.18 TIMING: 2412000 CPU: 26441.9, 0.0228437/step Wall: 26441.9, 0.0228437/step, 30.7565 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2412000 6393.6872 12156.6180 5032.9165 240.4973 -113940.1503 1452.2388 0.3382 0.0000 34880.2698 -53783.5845 305.5992 -88663.8544 -53608.9161 306.7081 -12025.1704 277.4506 454234.2405 35.8163 34.9542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2412000 WRITING COORDINATES TO DCD FILE AT STEP 2412000 WRITING COORDINATES TO RESTART FILE AT STEP 2412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2412000 FINISHED WRITING RESTART VELOCITIES SMD 2412100 -17.7688 -5.83176 -18.1762 0 0 -196.889 PRESSURE: 2412100 -11895.5 -81.7061 -215.751 -81.7061 -11807.9 25.1791 -211.248 38.6657 -13369.2 GPRESSURE: 2412100 168.566 40.4293 -191.64 -66.0988 367.211 30.8602 -35.1947 26.8276 -1266.42 PRESSAVG: 2412100 670.537 -148.92 -180.62 -148.92 506.815 -61.7942 -175.9 -50.8015 -1248.67 GPRESSAVG: 2412100 675.941 -148.26 -171.752 -132.768 517.039 -59.2132 -181.793 -45.174 -1263.37 ENERGY: 2412100 6311.1608 12091.8427 5049.7929 252.5313 -113754.6361 1178.8007 0.6733 0.0000 35042.4462 -53827.3880 307.0201 -88869.8343 -53639.5389 306.9432 -12357.5388 -243.5471 455423.0736 -23.7741 -23.4643 SMD 2412200 -18.1416 -6.31056 -18.5455 0 0 -68.9412 PRESSURE: 2412200 -11179 -457.199 -262.12 -457.199 -11269.2 50.1045 -264.352 64.2795 -13631.3 GPRESSURE: 2412200 874.093 -182.165 -294.982 -211.398 778.777 44.0591 20.9826 -197.99 -1200.41 PRESSAVG: 2412200 563.425 -64.6631 -57.7977 -64.6631 636.618 -52.7104 -58.8064 -38.677 -1156.79 GPRESSAVG: 2412200 562.911 -58.9781 -55.7497 -70.1758 630.928 -64.1813 -56.8077 -39.969 -1148.37 ENERGY: 2412200 6466.5018 12316.9079 5010.3828 246.4608 -114210.7898 1460.0108 1.5939 0.0000 34927.1778 -53781.7540 306.0102 -88708.9318 -53600.6855 307.1889 -12026.4981 150.8201 453521.5937 14.4175 15.1575 SMD 2412300 -18.4879 -6.35848 -18.7899 0 -0 15.604 PRESSURE: 2412300 -11462.7 -106.505 98.8536 -106.505 -12356.9 127.299 101.565 141.062 -13099.8 GPRESSURE: 2412300 599.829 -57.1821 38.7881 -34.561 17.3793 -88.9575 -5.58557 45.2883 -917.208 PRESSAVG: 2412300 622.222 -79.3425 -21.3294 -79.3425 615.36 -51.3737 -19.5797 -34.9866 -1228.08 GPRESSAVG: 2412300 626.897 -89.7169 -24.7051 -91.8017 615.789 -34.1407 -22.4374 -47.0143 -1226.55 ENERGY: 2412300 6393.7911 12246.3683 5055.3543 275.7083 -113914.5642 1310.0741 1.9263 0.0000 34884.6772 -53746.6646 305.6378 -88631.3418 -53563.6950 306.9484 -12306.4725 -99.9998 454488.5358 3.1665 5.3790 SMD 2412400 -18.4117 -6.54849 -19.2073 0 -0 160.263 PRESSURE: 2412400 -11377.5 61.4776 -41.0034 61.4776 -10885.3 -385.787 -51.7399 -360.878 -12418.8 GPRESSURE: 2412400 1041.69 219.311 -133.919 38.5083 1364.46 -206.131 -81.7236 -165.696 -350.018 PRESSAVG: 2412400 509.64 -43.7639 -131.357 -43.7639 595.868 -129.362 -124.555 -113.044 -1157.8 GPRESSAVG: 2412400 504.846 -53.9253 -124.371 -40.2747 605.738 -125.036 -122.465 -104.822 -1155.59 ENERGY: 2412400 6281.0480 12240.4630 5040.1961 254.4971 -113859.6132 1481.9446 2.0267 0.0000 34847.8514 -53711.5863 305.3152 -88559.4377 -53527.8865 307.2989 -11560.5181 685.3754 453818.6568 -17.4317 -15.0003 SMD 2412500 -17.7668 -6.1378 -19.3196 0 -0 198.904 PRESSURE: 2412500 -11966.2 131.007 -95.5072 131.007 -12009 -300.391 -99.7762 -278.956 -13546.1 GPRESSURE: 2412500 459.643 66.8051 -215.926 -110.181 334.953 -210.881 -63.2149 -301.409 -1202.47 PRESSAVG: 2412500 673.896 -106.326 -43.9859 -106.326 527.009 -170.856 -52.2487 -151.449 -1190.18 GPRESSAVG: 2412500 673.167 -93.1585 -55.1949 -98.1211 525.759 -175.089 -54.1208 -141.557 -1198.71 ENERGY: 2412500 6379.5309 12102.7689 5082.7658 277.5749 -113776.6051 1145.0879 1.3988 0.0000 35031.7884 -53755.6896 306.9267 -88787.4780 -53570.1525 306.7549 -12507.1121 -135.9592 454584.1224 3.5751 0.0726 SMD 2412600 -17.5387 -5.55641 -18.8694 0 -0 42.157 PRESSURE: 2412600 -12020.4 -92.1783 -219.768 -92.1783 -12301.4 -339.854 -221.28 -325.98 -13671.9 GPRESSURE: 2412600 310.846 -407.738 -109.121 -338.107 -47.8005 -162.036 -113.32 -203.188 -1461.15 PRESSAVG: 2412600 787.615 -119.451 -136.526 -119.451 433.152 13.841 -140.326 29.1137 -1267.08 GPRESSAVG: 2412600 786.453 -129.712 -126.918 -121.63 433.451 8.34964 -140.146 23.77 -1264.79 ENERGY: 2412600 6344.0391 12270.4083 4956.7461 254.7126 -113565.0414 816.5964 0.9551 0.0000 35172.6867 -53748.8971 308.1612 -88921.5838 -53565.9752 307.2803 -12664.5634 -399.3667 454533.6421 -15.4378 -14.9621 SMD 2412700 -17.7215 -6.0919 -18.589 0 0 -55.5877 PRESSURE: 2412700 -11394.2 -48.6356 165.86 -48.6356 -11930.2 55.4779 167.811 67.6406 -13108.3 GPRESSURE: 2412700 984.848 -263.585 61.3606 -127.637 732.738 73.5695 262.975 131.972 -921.929 PRESSAVG: 2412700 687.694 -118.633 -146.525 -118.633 496.41 84.5209 -145.754 99.1866 -1188.76 GPRESSAVG: 2412700 693.629 -109.311 -150.5 -108.476 494.373 81.0527 -146.566 101.687 -1185.6 ENERGY: 2412700 6380.5266 12256.3708 5008.3426 242.7154 -113974.3126 1346.6045 0.7177 0.0000 35009.0156 -53730.0194 306.7272 -88739.0350 -53550.5914 307.9413 -12144.2210 265.2190 454015.6195 -1.5522 0.8009 SMD 2412800 -18.0261 -6.04896 -18.7994 0 -0 17.1612 PRESSURE: 2412800 -11821.8 -88.6046 -284.14 -88.6046 -12268.6 -105.386 -277.315 -93.0586 -14043 GPRESSURE: 2412800 558.016 126.583 -239.105 -54.3117 393.991 31.9275 -120.923 -105.184 -1685.74 PRESSAVG: 2412800 631.336 -120.527 -65.5554 -120.527 463.466 57.9683 -57.0863 71.7696 -1150.07 GPRESSAVG: 2412800 626.277 -116.703 -75.4555 -131.697 463.279 56.6712 -51.2232 67.4047 -1154.98 ENERGY: 2412800 6363.0470 12291.9285 4995.4339 240.2679 -113965.2190 1337.3342 0.7849 0.0000 35080.3523 -53656.0704 307.3522 -88736.4227 -53472.5552 308.1069 -12711.1087 -244.5791 454537.1672 -18.4222 -21.8085 SMD 2412900 -17.997 -6.43054 -18.7593 0 -0 2.89743 PRESSURE: 2412900 -11331.8 -219.952 -27.5042 -219.952 -11253.4 -187.38 -18.8375 -176.261 -13125.9 GPRESSURE: 2412900 876.724 164.944 142.336 -148.791 954.922 -208.282 20.3849 -137.309 -1134.25 PRESSAVG: 2412900 622.705 -89.5415 -158.409 -89.5415 592.631 28.6749 -151.625 38.0701 -1152.35 GPRESSAVG: 2412900 618.865 -84.4976 -150.864 -85.3896 583.184 33.7481 -153 38.9731 -1142.45 ENERGY: 2412900 6366.4231 12187.2837 5024.9678 244.0283 -113630.7860 1223.3126 1.0827 0.0000 34973.4393 -53610.2485 306.4155 -88583.6878 -53422.0588 307.7695 -11903.6684 232.4635 453471.2273 20.9965 19.8665 SMD 2413000 -18.4687 -6.93045 -18.7964 0 -0 15.4371 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2413000 -11537.1 -341.872 -213.257 -341.872 -11531.8 -218.143 -213.803 -207.3 -12944.5 GPRESSURE: 2413000 792.304 -93.6002 -208.824 -157.344 840.313 -46.074 -190.268 -65.0805 -944.84 PRESSAVG: 2413000 717.332 -26.1822 -133.386 -26.1822 526.155 -78.698 -129.675 -66.5523 -1274.43 GPRESSAVG: 2413000 722.019 -25.8124 -124.717 -29.0112 525.634 -83.9292 -135.078 -60.0945 -1275.96 TIMING: 2413000 CPU: 26464.8, 0.0228223/step Wall: 26464.8, 0.0228223/step, 30.7213 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2413000 6311.4435 12208.8152 4977.3147 250.9169 -113624.5996 1192.3384 2.2203 0.0000 35121.2048 -53560.3460 307.7102 -88681.5508 -53378.5976 307.5502 -12004.4595 229.2592 454090.7500 -10.3144 -9.4364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2413000 WRITING COORDINATES TO DCD FILE AT STEP 2413000 WRITING COORDINATES TO RESTART FILE AT STEP 2413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2413000 FINISHED WRITING RESTART VELOCITIES SMD 2413100 -18.6798 -6.50569 -18.6477 0 0 -36.5829 PRESSURE: 2413100 -11688.2 -317.197 -208.908 -317.197 -11720.2 -308.9 -197.365 -297.509 -12916.6 GPRESSURE: 2413100 550.654 -130.919 -107.712 -127.444 756.062 -336.644 -210.227 -91.6161 -1060.37 PRESSAVG: 2413100 614.974 -83.8172 -193.259 -83.8172 559.547 -61.729 -184.355 -49.555 -1135.48 GPRESSAVG: 2413100 613.365 -98.2939 -194.588 -76.8998 567.573 -60.921 -178.739 -57.9281 -1139.13 ENERGY: 2413100 6374.0816 12279.2867 5006.0742 254.5881 -113646.9187 1244.7154 2.4382 0.0000 34921.8440 -53563.8904 305.9635 -88485.7344 -53383.4412 307.3096 -12108.3298 82.1144 455430.3921 13.0142 13.9358 SMD 2413200 -18.0773 -5.67321 -18.5977 0 0 -54.3 PRESSURE: 2413200 -11452.1 -74.6699 169.812 -74.6699 -11877.6 3.46814 187.973 15.6512 -13864.1 GPRESSURE: 2413200 541.482 -90.664 -6.25486 55.3779 322.414 100.29 186.407 -21.6736 -1647.92 PRESSAVG: 2413200 721.7 -69.1754 -64.7163 -69.1754 574.477 -70.7051 -51.5954 -57.9149 -1212.7 GPRESSAVG: 2413200 719.979 -59.8189 -76.3951 -81.25 574.829 -68.2384 -58.0839 -59.1321 -1205.99 ENERGY: 2413200 6357.6894 12232.5818 4991.0852 262.5261 -113857.9231 1187.6064 3.5759 0.0000 35384.9422 -53437.9161 310.0209 -88822.8583 -53250.7849 308.0246 -12397.9379 -261.3422 455941.0516 27.8253 29.6066 SMD 2413300 -17.7149 -5.10533 -18.5357 0 0 -76.181 PRESSURE: 2413300 -11748.6 -281.666 -89.6577 -281.666 -11894.4 47.1533 -73.1228 49.3198 -13613.6 GPRESSURE: 2413300 563.313 -131.135 -140.241 -47.7752 267.679 113.794 41.5459 22.8882 -1189.28 PRESSAVG: 2413300 649.35 -51.9278 3.22516 -51.9278 733.284 -83.5208 19.5325 -80.6582 -1342.69 GPRESSAVG: 2413300 649.696 -54.8101 11.6981 -45.9492 727.899 -89.338 14.6574 -76.9917 -1342.15 ENERGY: 2413300 6373.3578 12368.2560 4936.6075 253.3866 -113632.7131 1160.6024 3.7470 0.0000 35144.2446 -53392.5112 307.9120 -88536.7558 -53206.7748 308.4892 -12418.8617 -119.4277 455657.1176 13.3151 11.8159 SMD 2413400 -18.2957 -5.66472 -18.5431 0 0 -73.9689 PRESSURE: 2413400 -11226.3 -20.4834 -169.477 -20.4834 -12085.1 62.7454 -153.985 71.3647 -12780.9 GPRESSURE: 2413400 1096.78 -42.2369 150.927 27.3246 394.237 144.439 -36.1602 65.3325 -409.105 PRESSAVG: 2413400 605.286 -58.6358 -65.8526 -58.6358 493.25 72.1726 -49.9826 80.0331 -1107.75 GPRESSAVG: 2413400 604.091 -58.7003 -72.4599 -71.08 495.033 84.7845 -31.0346 72.6822 -1115.96 ENERGY: 2413400 6455.1390 12294.0823 4981.8064 244.0540 -113696.0781 1107.2959 3.6627 0.0000 35275.8153 -53334.2225 309.0648 -88610.0378 -53157.1783 308.3056 -12030.7583 360.6368 455526.4275 -3.0711 -5.6125 SMD 2413500 -18.4852 -6.29961 -18.6832 0 0 -25.6447 PRESSURE: 2413500 -11199.5 -3.27773 -232.325 -3.27774 -12149.6 350.942 -218.44 370.596 -12968.8 GPRESSURE: 2413500 810.593 -12.4131 72.2702 -29.7176 321.261 -3.86604 130.525 76.6529 -714.142 PRESSAVG: 2413500 707.49 -117.719 -48.4954 -117.719 422.298 131.136 -34.5396 148.86 -1161.42 GPRESSAVG: 2413500 702.175 -126.936 -42.8464 -108.168 422.655 112.891 -45.2158 147.457 -1161.23 ENERGY: 2413500 6363.3295 12211.3430 5042.9029 266.2824 -113962.6439 1460.1474 2.1954 0.0000 35290.5429 -53325.9003 309.1938 -88616.4432 -53142.5313 308.8755 -12105.9578 139.2372 454970.8290 -10.5454 -12.1316 SMD 2413600 -18.5136 -6.37656 -18.7875 0 -0 10.2585 PRESSURE: 2413600 -11533.8 14.9471 86.4431 14.947 -11730.1 -287.583 102.365 -273.762 -13523.2 GPRESSURE: 2413600 452.261 -28.8763 151.125 -37.6522 315.58 -291.192 401.779 -314.633 -1280.31 PRESSAVG: 2413600 699.032 38.7124 -89.8952 38.7124 490.658 3.4678 -66.7322 11.5358 -1097.53 GPRESSAVG: 2413600 707.87 38.5452 -90.2275 37.1136 482.129 13.9436 -68.2937 19.1276 -1095.51 ENERGY: 2413600 6388.8772 12311.3405 4982.4587 232.9661 -113576.3438 1201.8732 2.5593 0.0000 35169.4978 -53286.7712 308.1333 -88456.2690 -53100.6066 308.9250 -12262.3574 -170.8242 456072.8133 30.7187 31.4971 SMD 2413700 -17.5353 -6.05721 -18.3887 0 0 -128.652 PRESSURE: 2413700 -11705 -247.12 -99.2425 -247.12 -11479.8 425.635 -81.5262 442.327 -13167.3 GPRESSURE: 2413700 308.047 -229.813 -96.8564 -337.595 686.384 201.249 35.3852 259.365 -1035.72 PRESSAVG: 2413700 684.558 35.4893 -71.0946 35.4893 462.028 -10.929 -52.7625 5.31674 -1140.01 GPRESSAVG: 2413700 681.909 42.3013 -66.3952 39.5461 472.178 -8.63511 -58.0352 0.493253 -1137.92 ENERGY: 2413700 6418.5625 12311.2140 5035.4182 238.0378 -113371.5657 1047.0930 2.4621 0.0000 35060.2432 -53258.5351 307.1760 -88318.7783 -53076.3148 307.6957 -12117.3672 -13.7640 455810.0020 2.1914 5.3894 SMD 2413800 -18.1112 -6.11806 -17.7574 0 0 -348.307 PRESSURE: 2413800 -11914.9 -16.4332 -90.6894 -16.4332 -11268 38.7715 -72.3451 62.0977 -13652.2 GPRESSURE: 2413800 362.198 -179.913 -103.904 -161.937 624.205 15.0983 -0.728647 36.4387 -1523.25 PRESSAVG: 2413800 637.884 -102.405 20.364 -102.405 568.3 -11.9751 38.5903 12.102 -1181.47 GPRESSAVG: 2413800 649.742 -96.0786 15.078 -113.092 564.866 -13.0927 49.6828 13.8672 -1180.05 ENERGY: 2413800 6373.2042 12338.9321 4992.0577 239.1229 -113504.9012 1262.2211 2.2318 0.0000 35087.0728 -53210.0586 307.4111 -88297.1314 -53020.6629 308.4699 -12278.3800 -178.9477 455259.7215 8.2366 11.5205 SMD 2413900 -18.5452 -6.14534 -18.4418 0 0 -110.881 PRESSURE: 2413900 -11654.9 21.1624 -99.3031 21.1624 -11815 373.268 -86.8979 394.518 -12620 GPRESSURE: 2413900 712.864 -82.9481 -415.314 -141.393 781.186 141.305 -102.059 91.4393 -683.073 PRESSAVG: 2413900 511.786 -174.737 -61.8376 -174.737 603.682 35.5951 -22.2628 50.1784 -1113.85 GPRESSAVG: 2413900 503.6 -182.701 -59.7609 -172.741 616.73 28.9065 -26.5095 48.3539 -1118.88 ENERGY: 2413900 6348.5020 12206.6347 5013.4884 253.7824 -113565.3255 1075.1676 1.7045 0.0000 35436.8780 -53229.1679 310.4759 -88666.0459 -53033.2130 309.0024 -12029.9565 270.3258 454144.6667 0.5388 0.4828 SMD 2414000 -18.2426 -5.28338 -18.5771 0 0 -64.2272 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2414000 -12545.3 -11.8448 79.5164 -11.8448 -11574.7 94.1685 113.322 101.398 -13794.5 GPRESSURE: 2414000 67.731 -48.7368 -29.1982 -181.94 446.864 7.46565 -37.1146 -60.9195 -1584.21 PRESSAVG: 2414000 565.196 -135.563 -20.478 -135.563 648.024 -28.5951 1.9305 -14.6778 -1146.82 GPRESSAVG: 2414000 561.477 -138.393 -21.5365 -121.64 634.194 -23.6636 -2.15473 -16.6767 -1141.55 TIMING: 2414000 CPU: 26487.7, 0.0229241/step Wall: 26487.7, 0.0229241/step, 30.852 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2414000 6373.4090 12256.0256 5007.3043 265.5870 -113311.8814 1061.8401 1.9427 0.0000 35127.6903 -53218.0824 307.7670 -88345.7727 -53035.0879 308.3272 -12638.1567 -356.5399 455483.8585 22.1321 18.0414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2414000 WRITING COORDINATES TO DCD FILE AT STEP 2414000 WRITING COORDINATES TO RESTART FILE AT STEP 2414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2414000 FINISHED WRITING RESTART VELOCITIES SMD 2414100 -17.9965 -5.08139 -18.3135 0 0 -156.168 PRESSURE: 2414100 -11739 -39.8769 -101.307 -39.8769 -11709.6 -112.72 -80.0884 -97.8281 -12974.8 GPRESSURE: 2414100 664.851 -213.794 -28.3702 -108.262 540.673 -16.2366 -17.0792 -48.821 -958.516 PRESSAVG: 2414100 459.766 -196.04 -49.9897 -196.04 552.307 0.788003 -33.3155 18.4648 -1120.26 GPRESSAVG: 2414100 468.335 -184.337 -60.6799 -200.777 551.194 15.0132 -16.8627 10.5861 -1128.79 ENERGY: 2414100 6393.0719 12205.0895 5014.8802 247.3550 -113659.0630 1207.7602 2.3950 0.0000 35451.3135 -53137.1977 310.6024 -88588.5111 -52948.4450 309.5115 -12141.1262 82.3361 454554.9792 -36.0637 -36.4205 SMD 2414200 -18.1665 -5.79347 -18.531 0 0 -80.9295 PRESSURE: 2414200 -11308.5 -60.73 127.598 -60.73 -12164.9 -112.408 141.353 -93.5492 -13530.1 GPRESSURE: 2414200 787.745 -59.3469 103.259 -73.8328 246.348 -187.665 73.6179 -31.445 -1243.45 PRESSAVG: 2414200 578.6 -98.1849 -41.0932 -98.1849 682.842 44.9541 -17.6167 56.447 -1181.22 GPRESSAVG: 2414200 574.556 -110.132 -36.2835 -96.3631 687.086 28.9346 -15.7207 72.1035 -1176.99 ENERGY: 2414200 6464.4279 12331.4641 5005.5188 260.8979 -113544.3234 1287.2374 2.0033 0.0000 34999.5261 -53193.2481 306.6441 -88192.7741 -53011.8900 309.5176 -12334.4756 -69.7871 454847.8400 26.7411 28.2174 SMD 2414300 -18.8274 -6.44772 -18.0175 0 0 -259.675 PRESSURE: 2414300 -12355.2 -59.5995 -416.508 -59.5995 -11725.5 284.866 -383.035 305.169 -13642.1 GPRESSURE: 2414300 -148.125 -89.0821 -292.502 43.9163 519.263 -75.9042 -289.451 50.3985 -1514.89 PRESSAVG: 2414300 585.549 -74.7074 -92.3307 -74.7074 548.501 49.8057 -67.0278 64.7235 -1172.89 GPRESSAVG: 2414300 584.945 -62.1459 -88.3283 -76.0244 555.007 44.0741 -76.648 66.0235 -1174.74 ENERGY: 2414300 6476.0897 12332.0377 5052.7974 256.8459 -113537.5203 1160.2787 2.9183 0.0000 34986.7941 -53269.7585 306.5325 -88256.5526 -53087.4867 309.2863 -12574.2915 -381.2492 455424.9798 -12.9456 -11.5950 SMD 2414400 -18.1246 -6.25303 -18.2666 0 0 -173.498 PRESSURE: 2414400 -11798 -271.272 -162.063 -271.272 -11311.2 127.465 -149.013 142.733 -13037.5 GPRESSURE: 2414400 754.294 -211.678 -99.6981 -111.36 696.245 -2.5114 -213.338 251.964 -921.198 PRESSAVG: 2414400 648.336 10.3471 5.75105 10.3471 632.084 7.10081 21.8016 28.6079 -1279.53 GPRESSAVG: 2414400 644.352 2.12642 5.78796 17.4656 626.398 17.475 23.8335 15.0056 -1275.9 ENERGY: 2414400 6425.7240 12188.8947 5015.3549 263.9587 -113470.1950 1179.4586 1.6943 0.0000 35173.8576 -53221.2521 308.1715 -88395.1097 -53043.6000 308.6805 -12048.9016 176.4468 455138.3638 0.2967 -1.7179 SMD 2414500 -17.4531 -5.48609 -18.5197 0 0 -85.9263 PRESSURE: 2414500 -12527.7 163.221 -210.463 163.221 -12254.3 106.71 -197.192 123.532 -13864 GPRESSURE: 2414500 104.606 224.12 -301.847 149.071 -1.3783 -34.3473 -264.418 264.763 -1591.91 PRESSAVG: 2414500 632.891 21.7046 -30.8692 21.7046 513.939 -33.6691 -18.3977 -19.0308 -1231.06 GPRESSAVG: 2414500 630.238 25.6504 -30.0396 13.9983 512.601 -43.7626 -13.1677 -9.09858 -1228.67 ENERGY: 2414500 6408.1189 12301.5835 4996.5795 265.1037 -113479.3300 1074.4529 2.0559 0.0000 35141.0718 -53290.3638 307.8842 -88431.4356 -53105.5931 308.3691 -12881.9703 -496.2292 456005.2282 -28.0775 -28.6101 SMD 2414600 -18.1022 -6.01887 -18.9574 0 -0 65.802 PRESSURE: 2414600 -11009.5 -220.7 -325.775 -220.7 -11553.4 0.303573 -312.361 21.9328 -13210.2 GPRESSURE: 2414600 1110.4 -282.753 -140.63 93.9819 734.803 -225.092 -393.735 31.3407 -920.047 PRESSAVG: 2414600 693.617 39.9684 -9.83647 39.9684 555.842 -9.6568 5.74979 8.05667 -1220.41 GPRESSAVG: 2414600 698.08 41.8868 -14.1825 37.4288 557.089 -1.04375 7.70749 6.23429 -1225.4 ENERGY: 2414600 6405.8699 12248.3187 4994.7106 251.8820 -113903.5497 1442.9216 2.4352 0.0000 35267.8300 -53289.5817 308.9948 -88557.4117 -53104.4441 308.8692 -11924.3579 308.3856 455289.7528 9.6836 9.9234 SMD 2414700 -18.5325 -6.03897 -18.7306 0 0 -13.3516 PRESSURE: 2414700 -11032.9 -115.59 -164.757 -115.59 -12096.5 276.76 -153.196 301.871 -13175.3 GPRESSURE: 2414700 679.866 -195.335 66.5211 36.2562 266.666 250.865 -47.9701 159.084 -1255.4 PRESSAVG: 2414700 648.786 -40.2756 -63.7626 -40.2756 521.934 -45.2981 -49.8785 -23.1935 -1172.46 GPRESSAVG: 2414700 641.019 -51.6938 -68.1245 -40.692 524.134 -43.6163 -48.8384 -21.5823 -1180.88 ENERGY: 2414700 6443.2610 12248.9187 5000.5761 260.6435 -113428.3618 1089.4600 2.5810 0.0000 35086.7706 -53296.1510 307.4085 -88382.9216 -53115.4955 308.4748 -12101.5549 -102.9568 455794.0027 -0.5806 -5.2434 SMD 2414800 -18.3532 -6.10788 -18.8283 0 -0 20.2416 PRESSURE: 2414800 -11872 309.737 11.3097 309.737 -11771 -192.871 23.1958 -163.689 -13549.5 GPRESSURE: 2414800 196.225 265.949 260.793 290.707 457.65 -181.993 130.306 13.9576 -1377.07 PRESSAVG: 2414800 711.178 -107.234 -56.888 -107.234 502.055 -12.902 -39.3353 8.21099 -1225.15 GPRESSAVG: 2414800 719.433 -97.0434 -53.5278 -102.853 500.945 -17.0884 -42.328 9.75828 -1211.9 ENERGY: 2414800 6475.3872 12317.3572 5023.9988 261.6769 -113441.0423 1188.1957 2.6225 0.0000 34930.6046 -53241.1992 306.0402 -88171.8038 -53057.3434 308.9157 -12397.5008 -241.0660 456002.9731 -3.9726 2.8270 SMD 2414900 -18.286 -6.43026 -18.288 0 0 -167.809 PRESSURE: 2414900 -11239.5 1.20384 251.127 1.20384 -11393.1 -6.88212 271.123 14.062 -13308.6 GPRESSURE: 2414900 732.568 -125.515 248.878 -238.407 923.402 -90.9217 123.051 89.0677 -1207.34 PRESSAVG: 2414900 677.655 -117.74 -41.1685 -117.74 510.912 -58.901 -24.0839 -32.4347 -1247.02 GPRESSAVG: 2414900 682.558 -124.64 -38.5752 -117.643 509.684 -52.0517 -35.4836 -31.3876 -1241.47 ENERGY: 2414900 6351.0046 12343.3237 5018.1657 260.5535 -113516.0220 1198.1997 2.3416 0.0000 35060.3724 -53282.0608 307.1772 -88342.4332 -53095.5873 309.0777 -11980.4205 149.5415 456327.1349 -19.4858 -16.4100 SMD 2415000 -17.9605 -6.5235 -18.5183 0 0 -88.1174 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2415000 -11722.9 197.176 107.809 197.176 -11694.4 -109.067 115.737 -80.6411 -14196.1 GPRESSURE: 2415000 702.994 -144.886 -17.1754 -26.6601 586.594 6.25537 -118.789 -23.3474 -1744.1 PRESSAVG: 2415000 599.185 9.13571 -35.4672 9.13571 565.858 -19.9854 -23.4535 5.12925 -1182.92 GPRESSAVG: 2415000 585.462 14.1218 -35.3149 2.66881 568.825 -23.0024 -25.2237 -0.372659 -1184.4 TIMING: 2415000 CPU: 26510.5, 0.0228674/step Wall: 26510.5, 0.0228674/step, 30.7693 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2415000 6355.1843 12384.1643 5063.1459 254.2885 -113268.5738 943.7667 2.2338 0.0000 35068.8569 -53196.9334 307.2515 -88265.7903 -53016.4404 308.5714 -12537.8095 -151.5031 456312.6823 -5.9586 -10.0388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2415000 WRITING COORDINATES TO DCD FILE AT STEP 2415000 WRITING COORDINATES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART VELOCITIES SMD 2415100 -17.4571 -6.14468 -18.5004 0 0 -94.7024 PRESSURE: 2415100 -11728.6 95.7234 83.4856 95.7234 -11574.3 131.195 93.6624 166.909 -13654 GPRESSURE: 2415100 617.687 -231.659 -0.928174 -57.6219 666.981 28.6457 -161.787 136.025 -1348.09 PRESSAVG: 2415100 642.495 47.3292 57.8881 47.3292 641.264 -116.479 69.444 -85.7449 -1239.8 GPRESSAVG: 2415100 651.453 47.9645 51.9622 49.0556 637.344 -107.41 76.7143 -83.6033 -1239.48 ENERGY: 2415100 6369.6124 12265.2421 5042.2933 238.6998 -113442.2430 1177.9837 3.7042 0.0000 35121.0312 -53223.6763 307.7086 -88344.7075 -53043.1221 308.4655 -12318.9765 -21.1407 455267.0734 14.6534 16.4403 SMD 2415200 -18.2181 -6.29635 -18.7372 0 0 -12.789 PRESSURE: 2415200 -11642.3 355.971 -107.511 355.971 -12140.2 127 -98.8965 155.708 -13429 GPRESSURE: 2415200 234.602 -22.6272 -100.912 93.7491 -32.7179 48.7102 -186.858 75.7471 -1739.01 PRESSAVG: 2415200 580.081 7.55939 -99.8016 7.55939 608.767 -75.6849 -93.6533 -44.2969 -1224.63 GPRESSAVG: 2415200 579.036 -5.35556 -88.0687 5.59254 607.873 -82.1687 -106.718 -54.1238 -1225.27 ENERGY: 2415200 6282.4115 12275.2851 4983.1740 247.0265 -113196.2429 937.0081 2.9059 0.0000 35127.5999 -53340.8319 307.7662 -88468.4319 -53149.8846 308.4812 -12403.8263 -512.3743 456208.4117 -11.9261 -12.7889 LDB: ============= START OF LOAD BALANCING ============== 26522.7 LDB: ============== END OF LOAD BALANCING =============== 26522.7 SMD 2415300 -18.5902 -5.90254 -19.2167 0 -0 153.457 PRESSURE: 2415300 -11638.3 604.585 -328.428 604.585 -12073.7 142.347 -298.572 162.101 -13444.8 GPRESSURE: 2415300 876.808 322.973 -232.973 258.169 325.211 13.0424 42.0974 -10.4648 -1081.89 PRESSAVG: 2415300 740.698 62.1589 -110.064 62.1589 507.123 -32.9529 -96.5115 -10.1625 -1165.1 GPRESSAVG: 2415300 746.396 65.0172 -111.795 71.0786 500.276 -37.0057 -85.0275 -5.70838 -1172.14 ENERGY: 2415300 6448.3663 12223.1302 5081.2544 261.5774 -113699.2531 1203.2595 2.5607 0.0000 35175.7676 -53303.3370 308.1882 -88479.1047 -53119.1400 308.5851 -12385.5902 40.0431 454446.5320 27.5746 24.8456 LDB: ============= START OF LOAD BALANCING ============== 26525 LDB: TIME 26525 LOAD: AVG 1.50957 MAX 1.54619 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22921 LDB: TIME 26525 LOAD: AVG 1.50957 MAX 1.54619 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22921 LDB: ============== END OF LOAD BALANCING =============== 26525 SMD 2415400 -18.0896 -5.94538 -18.9633 0 -0 65.0649 PRESSURE: 2415400 -11726 113.153 -137.516 113.153 -11745.2 212.1 -127.286 250.973 -13971.5 GPRESSURE: 2415400 362.757 220.785 -160.933 16.3696 527.165 -78.3607 20.4014 178.589 -1564.7 PRESSAVG: 2415400 634.121 17.7207 -125.638 17.7207 584.435 -37.6534 -110.15 -7.91487 -1188.25 GPRESSAVG: 2415400 624.924 33.9322 -135.11 -0.0692479 588.43 -37.2929 -102.144 -8.94183 -1180.03 ENERGY: 2415400 6547.8500 12269.8206 5086.5314 242.7931 -113521.8207 1134.4883 3.5279 0.0000 34918.6396 -53318.1698 305.9354 -88236.8094 -53140.5825 308.2881 -12480.9054 -224.9253 454854.8215 10.1020 11.1088 SMD 2415500 -17.82 -5.81307 -18.741 0 0 -12.5087 PRESSURE: 2415500 -11138.1 -66.939 -357.502 -66.939 -11986.2 194.207 -344.93 215.883 -13684.2 GPRESSURE: 2415500 719.639 -243.45 -247.586 -23.3352 394.358 -127.135 -213.802 -132.242 -1643.55 PRESSAVG: 2415500 761.553 32.989 -174.25 32.989 566.72 6.17852 -162.782 35.7334 -1293.27 GPRESSAVG: 2415500 763.353 25.3698 -168.396 50.6264 570.415 8.71532 -171.953 42.3981 -1291.62 ENERGY: 2415500 6458.4313 12184.6578 5026.3879 247.9871 -113333.1456 1019.5530 1.4289 0.0000 35158.1542 -53236.5456 308.0339 -88394.6997 -53054.2510 308.3500 -12269.4849 -176.5180 455144.9231 11.6679 14.0507 SMD 2415600 -17.6552 -6.27922 -18.6773 0 0 -34.9836 PRESSURE: 2415600 -11496 309.399 154.381 309.399 -11843.5 186.258 168.561 214.634 -13688.8 GPRESSURE: 2415600 917.162 222.893 195.976 266.806 524.522 -79.052 33.9003 -58.1921 -1524.6 PRESSAVG: 2415600 761.808 -68.518 -89.3394 -68.518 513.358 49.6773 -77.0543 75.8705 -1313.5 GPRESSAVG: 2415600 771.304 -71.5183 -95.0866 -66.7165 520.2 45.3333 -73.7071 78.0015 -1328.12 ENERGY: 2415600 6367.0509 12341.3371 5082.4833 262.0751 -113617.7405 1168.9360 2.2282 0.0000 35196.4863 -53197.1434 308.3697 -88393.6297 -53012.4135 308.7731 -12342.7677 -27.6394 454451.3467 -12.7770 -12.2068 SMD 2415700 -17.8092 -6.2985 -18.6062 0 0 -60.0204 PRESSURE: 2415700 -10841.5 -354.864 -119.797 -354.864 -11600.1 395.567 -107.104 436.006 -13422.6 GPRESSURE: 2415700 1299.05 -337.169 -63.4728 -101.654 736.999 157.478 -117.84 125.301 -853.913 PRESSAVG: 2415700 777.094 53.9594 -88.129 53.9594 605.718 71.5197 -74.7971 102.038 -1432.08 GPRESSAVG: 2415700 773.96 56.3398 -81.926 44.732 591.438 68.3399 -80.1644 97.9972 -1420.85 ENERGY: 2415700 6445.0741 12297.1451 5014.1650 248.4822 -113887.0371 1393.8070 3.8330 0.0000 35281.3722 -53203.1587 309.1134 -88484.5309 -53019.6666 309.7281 -11954.7359 394.0438 452710.0381 -16.4227 -18.4847 SMD 2415800 -18.2711 -5.63681 -18.14 0 0 -222.334 PRESSURE: 2415800 -10880 -542.932 -378.527 -542.932 -11160.9 36.4632 -353.387 71.9978 -13156.3 GPRESSURE: 2415800 1140.06 -268.307 -269.904 -29.3457 734.199 205.986 -49.5875 90.5718 -924.672 PRESSAVG: 2415800 649.373 65.3029 -200.553 65.3029 671.461 33.3309 -181.633 71.2391 -1296.81 GPRESSAVG: 2415800 647.418 63.3317 -198.746 66.1995 670.321 33.4654 -173.523 76.2233 -1293.64 ENERGY: 2415800 6355.3832 12091.3098 5062.6981 243.6399 -113277.5034 891.4493 4.7139 0.0000 35312.2141 -53316.0951 309.3837 -88628.3092 -53138.5456 309.6629 -11732.4175 316.5277 454321.6519 8.0072 8.0337 SMD 2415900 -18.2493 -5.75765 -18.5194 0 0 -90.8635 PRESSURE: 2415900 -11930.1 66.269 -12.0985 66.269 -11985.2 121.133 6.95139 150.352 -13552.2 GPRESSURE: 2415900 447.59 216.794 124.8 172.928 340.501 46.5563 -91.5157 -17.6033 -1381.34 PRESSAVG: 2415900 666.478 -50.0696 -32.9696 -50.0696 442.14 64.5525 -3.0871 88.6175 -1108.7 GPRESSAVG: 2415900 673.985 -37.5489 -38.5841 -46.265 458.553 73.7586 -12.727 80.2593 -1122.17 ENERGY: 2415900 6377.5394 12308.1954 5035.7169 243.2603 -113509.3857 1124.7687 3.6993 0.0000 34985.3550 -53430.8507 306.5199 -88416.2057 -53242.7871 308.4800 -12489.1726 -197.7505 455183.3731 -0.0281 3.4545 SMD 2416000 -18.2461 -5.95028 -18.9613 0 -0 62.2912 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2416000 -11884.7 342.472 307.917 342.472 -11982.1 191.467 319.53 227.661 -13539.7 GPRESSURE: 2416000 558.457 285.977 229.187 260.309 572.186 -222.737 196.817 5.11198 -1298.66 PRESSAVG: 2416000 602.004 36.9317 -30.131 36.9317 501.588 102.986 -15.6888 136.925 -1159.92 GPRESSAVG: 2416000 594.079 26.0464 -26.6913 37.322 500.133 87.1132 -20.9033 139.928 -1146.3 TIMING: 2416000 CPU: 26533.4, 0.0228884/step Wall: 26533.4, 0.0228884/step, 30.7912 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2416000 6331.6560 12289.0925 5015.0950 242.0030 -113689.4591 1197.5277 4.3008 0.0000 35147.6814 -53462.1027 307.9421 -88609.7841 -53276.7860 308.0541 -12468.8333 -56.0050 455707.5087 -18.7767 -17.3628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2416000 WRITING COORDINATES TO DCD FILE AT STEP 2416000 WRITING COORDINATES TO RESTART FILE AT STEP 2416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2416000 FINISHED WRITING RESTART VELOCITIES SMD 2416100 -18.5097 -5.94166 -18.9857 0 -0 70.4291 PRESSURE: 2416100 -11846.2 -172.901 -59.5801 -172.901 -11709.6 115.222 -39.6226 130.937 -13333.6 GPRESSURE: 2416100 564.86 -66.3414 -312.646 -160.323 749.569 -95.3665 -98.2268 119.187 -1376.04 PRESSAVG: 2416100 601.732 -34.377 24.9312 -34.377 520.021 160.312 38.3045 185.697 -1080.24 GPRESSAVG: 2416100 604.436 -33.2498 9.54344 -43.8521 510.871 166.505 43.2194 185.052 -1081.24 ENERGY: 2416100 6369.3055 12194.0595 5016.4276 238.5118 -113591.4901 1257.8456 3.4986 0.0000 35161.9832 -53349.8583 308.0674 -88511.8415 -53163.9046 307.8528 -12296.4791 -20.5368 455328.4869 13.8393 11.3553 SMD 2416200 -18.3583 -5.63618 -18.8927 0 -0 37.7652 PRESSURE: 2416200 -12150.9 -466.617 -308.656 -466.617 -12397.3 421.341 -289.575 434.431 -13338.5 GPRESSURE: 2416200 390.762 -109.64 -256.263 -315.531 -40.6502 157.364 -301.312 59.0834 -1403.96 PRESSAVG: 2416200 711.094 -106.203 -29.8433 -106.203 394.212 34.2394 -20.5399 52.0844 -1093.15 GPRESSAVG: 2416200 703.053 -103.961 -23.9011 -101.337 400.388 37.3247 -12.2515 53.3056 -1096.42 ENERGY: 2416200 6344.3836 12293.3538 5006.7764 259.7433 -113485.8372 1188.7129 2.7993 0.0000 35174.2532 -53215.8148 308.1749 -88390.0680 -53025.2684 308.4245 -12628.9219 -351.2823 454817.7301 4.0528 2.3409 SMD 2416300 -17.9411 -5.60113 -18.8425 0 -0 19.9736 PRESSURE: 2416300 -11915.1 37.7919 3.81081 37.7919 -11638.7 374.46 12.8238 402.183 -13393.1 GPRESSURE: 2416300 548.015 144.918 -80.9386 150.231 788.55 53.5329 -32.731 -92.5958 -1081.29 PRESSAVG: 2416300 634.176 -13.9603 4.82823 -13.9603 473.232 157.7 13.961 181.027 -1117.63 GPRESSAVG: 2416300 627.035 -16.2626 0.441518 -15.0705 467.334 156.588 8.42485 180.484 -1112.78 ENERGY: 2416300 6329.2098 12234.6200 5095.9042 253.8043 -113368.4868 1109.1897 2.2777 0.0000 35158.5824 -53184.8987 308.0376 -88343.4811 -53000.9456 308.8031 -12315.6349 85.0923 454760.3117 -3.4083 -6.1353 SMD 2416400 -18.1009 -5.74 -18.7631 0 0 -7.96384 PRESSURE: 2416400 -11152.2 -77.6435 -168.709 -77.6435 -11616.6 349.203 -152.376 386.319 -13198.2 GPRESSURE: 2416400 1041.42 -126.192 68.7097 -215.37 852.85 -33.1322 -180.405 252.283 -1029.65 PRESSAVG: 2416400 655.765 31.9503 13.6452 31.9503 506.797 124.553 26.9767 156.086 -1055.34 GPRESSAVG: 2416400 664.378 38.1083 23.3004 18.9677 502.031 129.096 27.315 142.664 -1065.55 ENERGY: 2416400 6421.6073 12173.7895 5020.5558 268.2875 -113605.8637 1297.4158 4.5164 0.0000 35265.2503 -53154.4411 308.9722 -88419.6914 -52971.6366 308.6995 -11989.0023 288.2082 454649.3197 35.7415 33.6194 SMD 2416500 -18.3576 -5.98501 -18.9361 0 -0 51.8115 PRESSURE: 2416500 -11539.7 323.437 11.8654 323.437 -11968.8 195.83 27.3466 221.494 -13687.1 GPRESSURE: 2416500 389.278 326.72 279.131 215.734 241.269 -31.0561 -8.07502 83.8865 -1696.39 PRESSAVG: 2416500 578.115 87.2727 17.83 87.2727 467.21 68.6959 34.5667 99.714 -1152.98 GPRESSAVG: 2416500 577.982 78.9254 17.0321 102.038 476.359 64.4673 30.3996 107.956 -1150.8 ENERGY: 2416500 6326.2191 12327.2185 5036.1764 256.6645 -113094.7143 882.0710 2.9851 0.0000 35037.8989 -53225.4806 306.9803 -88263.3795 -53031.8651 307.6833 -12398.5244 -355.2826 456037.3912 -35.8835 -32.1517 SMD 2416600 -18.324 -6.34467 -18.9008 0 -0 39.1868 PRESSURE: 2416600 -10821.2 14.0892 210.345 14.0892 -11836.9 389.861 229.77 405.298 -12553.9 GPRESSURE: 2416600 1011.75 -59.0357 133.538 145.534 738.16 222.427 272.622 162.93 -519.195 PRESSAVG: 2416600 646.783 10.7533 129.71 10.7533 388.179 59.4218 144.359 82.5351 -1037.36 GPRESSAVG: 2416600 648.779 7.97314 128.784 9.69889 390.659 52.5537 149.613 89.4872 -1039.27 ENERGY: 2416600 6356.0315 12081.7832 5015.5756 255.0414 -113373.6036 1206.2335 2.5807 0.0000 35234.6389 -53221.7189 308.7040 -88456.3577 -53036.7570 308.2370 -11737.3177 410.2400 455720.7050 -0.7988 0.0556 SMD 2416700 -18.2189 -6.44098 -18.6392 0 0 -52.0233 PRESSURE: 2416700 -11275.9 229.2 62.0486 229.2 -12240.4 534.46 85.0589 548.009 -12761.7 GPRESSURE: 2416700 631.111 158.684 -113.787 -65.1544 523.075 198.421 -98.967 259.588 -750.445 PRESSAVG: 2416700 736.703 80.4052 104.711 80.4052 412.551 139.723 124.92 152.692 -1113.41 GPRESSAVG: 2416700 728.936 92.4406 95.0091 77.3677 413.424 147.118 130.621 148.819 -1104.88 ENERGY: 2416700 6365.8910 12196.3951 5019.7993 264.9246 -113417.3787 1120.1336 2.7792 0.0000 35225.6262 -53221.8296 308.6250 -88447.4558 -53044.3176 308.4064 -12092.6808 134.5802 456074.5499 11.9461 12.4921 SMD 2416800 -18.0733 -6.37884 -18.3329 0 0 -158.787 PRESSURE: 2416800 -11612.7 368.532 187.847 368.532 -11844.7 74.5455 208.724 95.1333 -12887.6 GPRESSURE: 2416800 581.895 420.354 256.456 306.558 607.862 82.0554 273.029 264.361 -1054.44 PRESSAVG: 2416800 555.512 77.8274 -30.555 77.8274 360.246 35.9293 -6.43591 54.4617 -972.006 GPRESSAVG: 2416800 570.934 67.5486 -21.5001 71.1221 348.603 43.0615 -12.4249 51.9079 -976.275 ENERGY: 2416800 6365.3365 12236.8125 5049.7262 224.9377 -113524.1124 1225.8563 2.5965 0.0000 35275.8032 -53143.0435 309.0646 -88418.8467 -52959.7582 309.6989 -12114.9972 45.1074 456131.3515 -18.7491 -18.9130 SMD 2416900 -18.3033 -6.49051 -17.8747 0 0 -318.317 PRESSURE: 2416900 -11214.7 -263.484 -157.359 -263.484 -11693.3 18.7888 -142.848 36.8213 -13050 GPRESSURE: 2416900 709.498 24.7033 -276.141 -63.7072 747.98 -97.8092 -160.103 175.931 -789.766 PRESSAVG: 2416900 556.22 39.9611 44.1139 39.9611 371.635 100.674 60.6218 121.897 -935.373 GPRESSAVG: 2416900 548.639 43.2075 44.9696 56.2567 373.241 85.9155 59.8629 121.284 -935.967 ENERGY: 2416900 6253.1801 12333.5941 5016.3223 257.5812 -113586.7171 1281.2177 1.2905 0.0000 35238.6463 -53204.8848 308.7391 -88443.5311 -53018.1764 308.4742 -11986.0342 222.5707 456061.1448 -2.5061 -4.6956 SMD 2417000 -18.5277 -6.45951 -18.1962 0 0 -206.966 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2417000 -11975.8 347.388 -109.129 347.388 -12366.5 -223.514 -94.9678 -207.18 -13008.2 GPRESSURE: 2417000 274.271 323.412 -148.159 399.352 186.392 -314.258 13.1702 -224.442 -977.072 PRESSAVG: 2417000 692.349 -12.1302 -46.054 -12.1302 317.194 29.9662 -29.0283 48.8247 -993.613 GPRESSAVG: 2417000 687.058 -5.13955 -52.5356 -13.0006 330.782 28.8901 -20.3832 54.1581 -1004.79 TIMING: 2417000 CPU: 26556.4, 0.0229501/step Wall: 26556.4, 0.0229501/step, 30.8679 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2417000 6305.3138 12382.7632 4953.1750 238.8191 -113367.6930 1136.1098 1.4982 0.0000 35140.7357 -53209.2782 307.8813 -88350.0140 -53017.8675 308.6788 -12450.1451 -172.1364 456114.0922 5.3102 4.3507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2417000 WRITING COORDINATES TO DCD FILE AT STEP 2417000 WRITING COORDINATES TO RESTART FILE AT STEP 2417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2417000 FINISHED WRITING RESTART VELOCITIES SMD 2417100 -18.5007 -5.84974 -18.5141 0 0 -96.8796 PRESSURE: 2417100 -11460.7 -21.4549 141.762 -21.4549 -11961.5 122.939 156.689 137.615 -12804.4 GPRESSURE: 2417100 845.216 -51.1905 25.4611 -47.175 604.712 125.238 96.2539 129.409 -553.304 PRESSAVG: 2417100 627.791 -91.9361 -50.8617 -91.9361 366.041 -1.32876 -37.1956 13.2111 -951.557 GPRESSAVG: 2417100 625.983 -101.082 -41.7912 -86.7745 362.737 4.58991 -43.6086 7.1306 -948.574 ENERGY: 2417100 6374.3100 12204.4028 5010.6367 229.8573 -113324.5153 1197.1585 1.3200 0.0000 35051.0059 -53255.8242 307.0951 -88306.8301 -53073.2879 309.2657 -12075.5393 298.8747 456058.2323 14.0918 13.3818 SMD 2417200 -18.2647 -5.73634 -18.6732 0 0 -41.9513 PRESSURE: 2417200 -11555.8 165.546 107.623 165.546 -12538.6 -179.628 111.627 -166.687 -13691.4 GPRESSURE: 2417200 407.454 148.984 -152.333 -146.045 -350.95 -80.7 -63.193 66.0257 -1616.93 PRESSAVG: 2417200 664.886 4.41238 -43.3118 4.41238 392.474 56.7637 -36.3862 71.6825 -1031.37 GPRESSAVG: 2417200 666.738 14.4719 -45.6305 -11.1818 389.945 52.7326 -43.3998 82.2363 -1034.54 ENERGY: 2417200 6378.4984 12262.7534 5077.7952 268.3526 -113592.4386 1224.5292 1.6152 0.0000 35103.3569 -53275.5377 307.5538 -88378.8945 -53092.2192 308.6633 -12595.2634 -520.1419 455318.3873 8.6636 7.3796 SMD 2417300 -18.4964 -5.85622 -18.7572 0 0 -13.1214 PRESSURE: 2417300 -11326.2 51.621 106.855 51.621 -11559.6 -25.7433 119.387 -19.5543 -13083 GPRESSURE: 2417300 711.988 -179.399 -94.8091 -110.853 542.771 -58.7954 -22.2192 -37.2615 -1104.44 PRESSAVG: 2417300 716.679 9.0054 32.3965 9.0054 336.345 -20.7808 36.6988 -10.0413 -1080.87 GPRESSAVG: 2417300 724.845 4.24043 33.7138 11.2687 330.041 -7.42302 36.6076 -7.47939 -1071.33 ENERGY: 2417300 6404.2310 12218.1623 5080.3473 242.4334 -113572.3368 1292.0614 1.6873 0.0000 35127.3571 -53206.0570 307.7641 -88333.4141 -53025.2652 308.3530 -11989.6066 50.1074 456096.2371 -9.2834 -5.4817 SMD 2417400 -18.4029 -5.9808 -18.7492 0 0 -16.269 PRESSURE: 2417400 -11872.6 402.213 -69.7275 402.213 -12308 223.908 -67.1949 239.607 -13181.1 GPRESSURE: 2417400 402.668 190.377 60.9313 127.683 93.9277 55.2256 47.7722 266.598 -1198.53 PRESSAVG: 2417400 554.531 63.1031 -17.324 63.1031 360.65 -87.3263 -8.09584 -77.3276 -926.234 GPRESSAVG: 2417400 558.233 48.1015 -16.7122 73.6546 366.173 -93.5558 -5.87477 -73.9001 -927.859 ENERGY: 2417400 6519.5425 12192.0645 5052.4339 248.1846 -113594.7666 1221.2787 2.5131 0.0000 35230.3334 -53128.4158 308.6663 -88358.7492 -52949.5078 309.0475 -12453.9157 -233.9773 456948.8200 -3.6846 -1.1512 SMD 2417500 -18.0284 -5.5909 -18.6405 0 0 -54.3669 PRESSURE: 2417500 -11609.2 130.508 -6.45513 130.508 -12144 123.962 -1.34944 148.19 -12798 GPRESSURE: 2417500 669.741 89.1219 226.829 245.355 130.581 -25.3752 55.3298 -1.48644 -934.371 PRESSAVG: 2417500 749.219 41.8566 -104.378 41.8566 328.785 -14.9781 -103.705 6.36369 -1096.71 GPRESSAVG: 2417500 743.042 49.338 -104.095 32.6617 327.984 -15.9488 -94.8819 -6.33041 -1101.83 ENERGY: 2417500 6315.1004 12137.8733 5017.3192 247.6772 -113494.5084 1253.3391 1.7518 0.0000 35300.5795 -53220.8678 309.2817 -88521.4473 -53034.5231 308.7976 -12183.7375 -44.6828 457091.7533 -6.2342 -10.2693 SMD 2417600 -18.006 -5.63658 -18.8169 0 -0 6.57274 PRESSURE: 2417600 -11097 -251.7 -373.138 -251.7 -11513.2 -293.728 -365.604 -277.617 -12840.5 GPRESSURE: 2417600 1006.03 41.3077 -88.9952 -133.983 646.724 -206.274 -28.6219 -251.912 -980.728 PRESSAVG: 2417600 752.548 42.7217 -96.4294 42.7217 415.102 -100.446 -86.4834 -81.8237 -1149.88 GPRESSAVG: 2417600 751.343 38.1941 -99.5677 47.7093 416.147 -97.4241 -94.4401 -84.3769 -1145.82 ENERGY: 2417600 6315.5693 12322.0662 5032.9600 232.4169 -113720.0886 1312.4425 1.9751 0.0000 35352.0401 -53150.6185 309.7326 -88502.6586 -52962.3074 309.0207 -11816.9045 224.0094 457094.7333 5.9219 7.2230 SMD 2417700 -18.4505 -5.79364 -18.7361 0 0 -21.868 PRESSURE: 2417700 -11354.2 15.9505 19.1401 15.9505 -11410.7 196.208 35.9542 208.314 -13112.2 GPRESSURE: 2417700 901.058 39.1558 32.4712 29.644 786.717 123.122 141.781 297.384 -1046.31 PRESSAVG: 2417700 665.636 -14.6633 -30.7648 -14.6633 444.835 -112.875 -24.6925 -93.5579 -1140.5 GPRESSAVG: 2417700 667.196 -14.9459 -30.8661 -16.7377 446.159 -116.819 -27.9615 -82.9153 -1138.65 ENERGY: 2417700 6377.8582 12147.7029 5029.0281 249.2644 -113571.9374 1404.3009 2.6489 0.0000 35167.1399 -53193.9938 308.1126 -88361.1338 -53010.3251 309.5972 -11959.0346 213.8214 456370.6586 -10.0093 -8.4319 SMD 2417800 -18.4393 -5.91236 -18.776 0 0 -8.34735 PRESSURE: 2417800 -12204.3 -82.1589 21.561 -82.1589 -11797.5 -11.6556 33.3925 7.72368 -13084.5 GPRESSURE: 2417800 538.335 -173.307 -17.2177 37.9817 726.777 -79.5893 -18.946 33.3444 -1214.94 PRESSAVG: 2417800 644.12 -8.25884 -12.5395 -8.25884 535.633 -111.726 0.135175 -96.6507 -1061.76 GPRESSAVG: 2417800 651.628 -9.21019 -13.3613 -16.8081 528.063 -103.285 -0.124177 -102.811 -1062.11 ENERGY: 2417800 6431.2389 12192.0442 5015.7042 243.9765 -113634.2124 1401.4173 3.4342 0.0000 35231.9596 -53114.4375 308.6805 -88346.3971 -52924.7897 308.9604 -12362.0822 16.7224 456310.1482 39.3317 39.1929 SMD 2417900 -18.2033 -6.03929 -18.8032 0 -0 0.757071 PRESSURE: 2417900 -11740.5 -94.0123 -388.865 -94.0123 -11757.3 62.1582 -372.501 80.494 -13198.8 GPRESSURE: 2417900 719.914 44.1257 -275.77 86.394 718.746 77.5109 -409.954 7.68976 -1268.21 PRESSAVG: 2417900 554.045 50.2586 23.8975 50.2586 579.9 -14.4294 37.7758 4.95062 -1116.77 GPRESSAVG: 2417900 547.444 56.3933 34.9853 50.7939 585.884 -19.6631 28.0431 4.03414 -1125.83 ENERGY: 2417900 6324.5793 12143.9035 5074.7474 235.8852 -113329.3393 1209.9203 4.5547 0.0000 35280.8504 -53054.8986 309.1089 -88335.7489 -52864.3323 308.7052 -12232.2118 56.8167 456389.0729 5.7240 2.5007 SMD 2418000 -17.8748 -6.18969 -18.4421 0 0 -125.036 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2418000 -12120.2 12.3969 664.697 12.3969 -11813.5 -509.332 676.963 -490.383 -13365.7 GPRESSURE: 2418000 73.1843 19.1438 496.816 65.8925 504.181 -396.607 397.902 -87.4636 -1179.18 PRESSAVG: 2418000 618.236 27.4477 94.3229 27.4477 514.108 23.1115 110.721 41.2866 -1129.16 GPRESSAVG: 2418000 611.187 35.4219 88.3676 35.3198 513.253 22.8983 121.577 55.8211 -1123.86 TIMING: 2418000 CPU: 26579.3, 0.0229446/step Wall: 26579.3, 0.0229446/step, 30.8542 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2418000 6468.9212 12273.3922 4991.7959 243.0387 -113651.3852 1411.3989 2.9998 0.0000 35159.2838 -53100.5547 308.0438 -88259.8385 -52922.6824 308.8540 -12433.1403 -200.6032 455512.8517 1.0617 0.1921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2418000 WRITING COORDINATES TO DCD FILE AT STEP 2418000 WRITING COORDINATES TO RESTART FILE AT STEP 2418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2418000 FINISHED WRITING RESTART VELOCITIES SMD 2418100 -17.9182 -6.26096 -18.3904 0 0 -143.337 PRESSURE: 2418100 -11775.3 -101.249 419.39 -101.249 -11759 -247.304 431.545 -223.626 -13393.8 GPRESSURE: 2418100 777.357 -53.2179 -7.37901 -204.318 568.482 30.2392 189.217 -258.793 -1093.23 PRESSAVG: 2418100 612.555 34.9051 166.881 34.9051 618.568 -66.0531 180.125 -43.1663 -1235.74 GPRESSAVG: 2418100 618.095 26.8482 163.217 27.1634 613.911 -58.5816 181.999 -47.191 -1230.56 ENERGY: 2418100 6405.7460 12254.8129 5000.8356 224.9706 -113747.6867 1502.6507 2.8464 0.0000 35252.3784 -53103.4462 308.8594 -88355.8246 -52921.2640 309.9349 -12309.3760 84.2036 455470.6355 -1.5385 0.4834 SMD 2418200 -18.0555 -5.9528 -18.9428 0 -0 48.2317 PRESSURE: 2418200 -11956.7 92.6858 186.644 92.6858 -11102.2 -39.316 196.512 -15.956 -12951.6 GPRESSURE: 2418200 485.339 110.766 1.94922 107.094 1211.51 119.229 -73.4342 -143.428 -659.957 PRESSAVG: 2418200 567.066 -32.9823 154.779 -32.9823 621.217 -27.6461 167.566 -7.07168 -1162.69 GPRESSAVG: 2418200 564.503 -38.6025 154.91 -30.2544 602.432 -34.2593 162.412 -12.2459 -1158.97 ENERGY: 2418200 6435.1356 12193.0293 4986.3118 266.7562 -113776.4474 1360.2782 2.6104 0.0000 35359.1380 -53173.1879 309.7948 -88532.3259 -52993.4847 309.2964 -12003.5058 345.6315 454553.4431 8.5321 2.6564 SMD 2418300 -18.428 -6.06674 -19.0277 0 -0 77.3613 PRESSURE: 2418300 -11480.9 642.04 -58.7777 642.04 -11438.9 -302.923 -51.8316 -286.957 -13426.7 GPRESSURE: 2418300 504.876 325.879 -11.6539 514.584 361.21 -252.977 113.397 -142.107 -1353.39 PRESSAVG: 2418300 569.118 32.4451 107.315 32.4451 755.771 46.5808 120.73 65.1528 -1268.66 GPRESSAVG: 2418300 571.39 33.2253 108.803 34.1315 758.957 47.87 133.921 66.3084 -1273.2 ENERGY: 2418300 6373.5240 12326.3153 5012.7435 247.5185 -113763.2363 1523.6046 2.6425 0.0000 35189.6713 -53087.2165 308.3100 -88276.8878 -52902.0982 309.3237 -12115.4811 -162.4337 455445.0364 18.7429 19.0484 SMD 2418400 -17.9176 -5.96767 -18.8754 0 -0 24.1061 PRESSURE: 2418400 -12207.6 -104.541 -129.22 -104.541 -11871.6 -100.778 -114.913 -81.6304 -13340.9 GPRESSURE: 2418400 46.5372 -31.021 -75.3628 43.4631 60.4008 -29.8799 -22.0996 -24.8615 -1406.98 PRESSAVG: 2418400 582.234 32.9617 8.33438 32.9617 574.353 -0.569992 22.6667 17.1592 -1116.92 GPRESSAVG: 2418400 577.251 35.1501 19.09 40.3954 587.344 -0.922024 17.4263 6.4544 -1115.4 ENERGY: 2418400 6351.8226 12316.1250 5016.9368 243.5257 -113461.4328 1121.1666 2.9995 0.0000 35402.0358 -53006.8208 310.1706 -88408.8566 -52820.7799 309.5977 -12473.3299 -433.3473 456303.9859 13.2216 16.3996 SMD 2418500 -17.561 -6.31326 -18.9253 0 -0 41.0949 PRESSURE: 2418500 -11825.5 150.382 13.4947 150.382 -11283 50.1631 20.262 66.0459 -13185.4 GPRESSURE: 2418500 650.694 -91.0614 53.6744 111.86 777.614 121.561 62.9117 47.6295 -1000.76 PRESSAVG: 2418500 623.098 -23.3691 72.5503 -23.3691 430.666 93.949 83.668 112.677 -1074.66 GPRESSAVG: 2418500 630.968 -22.7917 58.2569 -21.8416 425.967 95.8923 88.7441 116.505 -1079.41 ENERGY: 2418500 6408.8187 12240.5589 4978.2215 272.1165 -113578.0012 1384.9385 1.9522 0.0000 35202.9771 -53088.4178 308.4266 -88291.3949 -52906.2057 309.7057 -12097.9815 142.5169 455404.4453 -6.9661 -7.4924 SMD 2418600 -17.4392 -6.3377 -18.9528 0 -0 50.3033 PRESSURE: 2418600 -12128.8 490.681 -38.1546 490.681 -11963.9 163.854 -25.9166 173.672 -13808.4 GPRESSURE: 2418600 422.781 271.652 146.462 153.729 323.203 156.479 144.537 113.638 -1550.39 PRESSAVG: 2418600 754.793 -25.5008 90.4135 -25.5008 508.835 21.1218 97.7523 33.523 -1182.86 GPRESSAVG: 2418600 753.764 -19.5751 91.6481 -24.1383 516.656 20.2188 99.3444 40.9055 -1181.02 ENERGY: 2418600 6364.3495 12202.4208 5083.7333 267.4081 -113428.9659 1109.7687 2.1589 0.0000 35296.7394 -53102.3872 309.2481 -88399.1266 -52911.4907 309.7351 -12633.6813 -268.1363 455372.6177 26.9227 29.8014 SMD 2418700 -17.9518 -6.60018 -18.7991 0 0 -3.43965 PRESSURE: 2418700 -11437.6 412.859 57.8097 412.859 -12037.4 -57.954 75.1225 -40.6456 -12600.8 GPRESSURE: 2418700 842.632 197.273 203.377 187.51 391.039 32.1598 -2.62578 -58.3042 -636.386 PRESSAVG: 2418700 744.344 68.134 68.1248 68.134 545.434 69.4463 80.3575 82.5304 -1338.64 GPRESSAVG: 2418700 735.689 66.9319 73.7018 54.3731 544.646 65.3171 68.5262 74.2259 -1336.58 ENERGY: 2418700 6412.0369 12196.0643 5017.2029 249.7627 -113431.8269 1261.0302 3.3407 0.0000 35166.4769 -53125.9122 308.1068 -88292.3891 -52936.4572 309.2780 -12025.2753 199.0949 454221.4760 -16.2873 -18.7470 SMD 2418800 -18.1591 -6.81084 -18.501 0 0 -107.359 PRESSURE: 2418800 -11721.8 231.785 199.266 231.785 -12586.7 -97.147 212.848 -76.6877 -13549.7 GPRESSURE: 2418800 584.168 121.917 174.823 181.523 21.3612 -26.4882 95.42 36.6034 -1458.73 PRESSAVG: 2418800 753.188 71.3363 17.786 71.3363 433.746 -18.2299 33.9674 0.856719 -1088.3 GPRESSAVG: 2418800 752.268 63.4666 13.6909 75.1031 432.382 -22.0614 40.7642 10.817 -1085.23 ENERGY: 2418800 6435.7675 12204.9456 5045.8739 255.5125 -113295.7675 1003.1983 3.0527 0.0000 35209.2260 -53138.1911 308.4813 -88347.4171 -52952.1256 308.9760 -12619.4046 -284.4002 455188.2763 32.8768 33.1397 SMD 2418900 -18.2441 -6.42793 -18.6096 0 0 -69.9688 PRESSURE: 2418900 -11511.2 -437.176 -97.408 -437.176 -11823.9 -87.2037 -79.8404 -75.3541 -13035.4 GPRESSURE: 2418900 695.68 -227.534 38.7295 -256.334 260.101 -66.388 -137.941 -157.689 -1178.12 PRESSAVG: 2418900 632.003 -32.0105 33.9358 -32.0105 423.035 -23.0667 48.6799 -7.82112 -991.435 GPRESSAVG: 2418900 642.492 -24.9761 36.3852 -13.7716 420.112 -16.5006 38.7449 -10.7912 -999.236 ENERGY: 2418900 6402.7407 12184.6970 5035.2011 257.5051 -113162.8005 891.4261 2.3584 0.0000 35189.8051 -53199.0670 308.3112 -88388.8721 -53016.4064 308.5111 -12123.5006 -74.1121 455554.9258 21.2009 21.1224 SMD 2419000 -18.6879 -6.46516 -19.0271 0 -0 74.716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2419000 -10964.5 -170.295 -161.099 -170.295 -11564.3 2.77786 -147.977 5.50173 -13257 GPRESSURE: 2419000 1184.57 71.2981 151.26 -241.89 752.296 -48.7041 -71.7434 -115.108 -887.919 PRESSAVG: 2419000 689.921 29.1034 32.7628 29.1034 423.943 -7.11243 45.9522 -0.779047 -1159.73 GPRESSAVG: 2419000 682.419 29.969 22.354 15.2076 429.409 -14.461 57.9551 -3.71254 -1158.75 TIMING: 2419000 CPU: 26602.4, 0.023043/step Wall: 26602.4, 0.023043/step, 30.9801 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2419000 6329.8726 12142.6335 5036.0605 256.7129 -113732.4579 1322.1698 1.4522 0.0000 35397.6261 -53245.9303 310.1320 -88643.5564 -53062.7287 309.3707 -11928.5880 349.6485 453899.8957 -15.2895 -15.6418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2419000 WRITING COORDINATES TO DCD FILE AT STEP 2419000 WRITING COORDINATES TO RESTART FILE AT STEP 2419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2419000 FINISHED WRITING RESTART VELOCITIES SMD 2419100 -18.5464 -6.35419 -19.0168 0 -0 70.8139 PRESSURE: 2419100 -11762.6 174.089 315.149 174.089 -12601.6 20.6681 321.295 18.0803 -13659.4 GPRESSURE: 2419100 311.006 183.736 409.474 106.962 -147.417 -135.366 360.211 -275.289 -1392.52 PRESSAVG: 2419100 550.448 -24.8458 -66.4843 -24.8458 579.596 -0.196148 -52.0976 -4.93836 -1189.31 GPRESSAVG: 2419100 557.444 -31.184 -62.953 -16.2558 570.455 3.56668 -58.6363 -9.11788 -1194.88 ENERGY: 2419100 6385.2917 12290.3360 4997.4990 254.0760 -113102.9008 918.1582 2.9736 0.0000 35066.9819 -53187.5844 307.2351 -88254.5663 -53005.2914 309.2095 -12674.5410 -409.6445 455732.0743 -19.7541 -22.3282 SMD 2419200 -17.6886 -6.08092 -18.7218 0 0 -32.045 PRESSURE: 2419200 -11638.8 146.272 -52.9109 146.272 -11719.5 -246.296 -42.3764 -244.234 -13105.5 GPRESSURE: 2419200 510.427 77.6611 -99.4389 120.541 484.035 -207.102 -133.418 -161.783 -1355.26 PRESSAVG: 2419200 617.005 11.6058 -23.4216 11.6058 608.925 -47.372 -14.9996 -47.7186 -1248.97 GPRESSAVG: 2419200 616.818 14.9157 -20.2647 -3.58245 602.799 -47.0843 -19.7308 -42.7134 -1239.66 ENERGY: 2419200 6305.7977 12238.4444 4992.9207 258.6250 -113454.5103 1099.1882 4.1870 0.0000 35361.7529 -53193.5944 309.8177 -88555.3473 -53005.9205 309.0655 -12154.6267 -120.2670 455730.2987 -7.6814 -6.6819 LDB: ============= START OF LOAD BALANCING ============== 26614.6 LDB: ============== END OF LOAD BALANCING =============== 26614.6 SMD 2419300 -17.2813 -6.16375 -18.5727 0 0 -84.1709 PRESSURE: 2419300 -11192.4 -100.049 199.79 -100.049 -11400.4 578.153 209.059 596.63 -12816.4 GPRESSURE: 2419300 1299.44 10.4517 -191.613 -21.3844 892.814 284.666 -0.2663 247.414 -496.625 PRESSAVG: 2419300 555.175 123.32 -97.9559 123.32 537.198 63.6164 -86.681 76.0063 -1032.24 GPRESSAVG: 2419300 559.078 126.228 -89.303 126.847 547.913 67.2511 -84.5208 76.0766 -1034.23 ENERGY: 2419300 6410.3528 12171.7479 5019.6822 240.9400 -113696.9591 1370.8173 3.8425 0.0000 35202.7023 -53276.8741 308.4242 -88479.5764 -53093.3361 309.2743 -11803.0364 565.2084 453742.8296 20.0445 24.2550 LDB: ============= START OF LOAD BALANCING ============== 26616.9 LDB: TIME 26616.9 LOAD: AVG 1.50505 MAX 1.54183 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22342 LDB: TIME 26616.9 LOAD: AVG 1.50505 MAX 1.54183 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22342 LDB: ============== END OF LOAD BALANCING =============== 26616.9 SMD 2419400 -17.6795 -6.45315 -19.0126 0 -0 68.2829 PRESSURE: 2419400 -11596.4 93.4422 408.112 93.4422 -11178.4 384.822 420.592 404.901 -13636.5 GPRESSURE: 2419400 725.565 192.451 45.9931 159.787 922.958 238.218 14.2189 185.925 -1220.05 PRESSAVG: 2419400 542.314 98.064 54.6878 98.064 596.724 -2.93665 65.1093 15.9807 -1116.44 GPRESSAVG: 2419400 549.008 97.9241 49.4914 96.8986 598.683 -6.27973 71.6443 17.3092 -1122.29 ENERGY: 2419400 6316.2919 12200.9286 5053.1573 251.3083 -113800.7770 1290.7823 3.4404 0.0000 35386.8686 -53297.9996 310.0377 -88684.8682 -53108.7362 309.6738 -12137.1271 142.8232 455108.1537 7.5311 8.4672 SMD 2419500 -18.0653 -6.29925 -19.1555 0 -0 117.604 PRESSURE: 2419500 -11581.6 27.4804 -32.9906 27.4804 -11465.1 -64.7199 -25.1755 -45.0399 -13040.9 GPRESSURE: 2419500 311.193 318.078 -33.7573 139.111 611.068 -5.91214 -52.4326 -215.653 -1043.82 PRESSAVG: 2419500 573.665 47.9877 38.5978 47.9877 591.347 -3.64899 51.4694 18.9509 -1094.2 GPRESSAVG: 2419500 563.019 44.7119 45.0568 53.0245 582.684 0.631437 60.5742 23.6883 -1087.64 ENERGY: 2419500 6444.3159 12149.0260 4976.7754 240.4809 -113597.1966 1338.0987 2.7406 0.0000 35135.6202 -53310.1389 307.8365 -88445.7591 -53126.6539 308.6549 -12029.2019 -40.5207 455524.2261 23.6041 19.3539 SMD 2419600 -17.217 -5.70959 -18.9115 0 -0 32.4875 PRESSURE: 2419600 -12132.3 126.673 -179.109 126.673 -11909.7 -78.9421 -172.77 -55.4978 -13613.4 GPRESSURE: 2419600 195.967 18.3322 -173.476 21.6125 553.15 -77.022 -125.4 -123.749 -1412.8 PRESSAVG: 2419600 662.427 -3.70094 43.3215 -3.70094 519.803 31.7534 50.9691 52.5709 -1139.81 GPRESSAVG: 2419600 661.868 -12.9378 42.5878 1.22371 525.876 24.9801 37.1836 56.246 -1143.95 ENERGY: 2419600 6447.1683 12160.5071 5041.6240 238.7935 -113487.4685 1136.0558 1.6045 0.0000 35249.1813 -53212.5340 308.8314 -88461.7152 -53024.2676 308.4950 -12551.8214 -221.2270 455307.8290 14.1385 14.5966 SMD 2419700 -17.0222 -5.96491 -18.7766 0 0 -14.7171 PRESSURE: 2419700 -11615 -18.5141 121.776 -18.5141 -11468.8 -76.7516 138.808 -59.7127 -13519.7 GPRESSURE: 2419700 649.25 -132.336 86.7047 -151.632 906.479 -94.5694 39.0458 -255.821 -1160.02 PRESSAVG: 2419700 579.876 -8.26015 132.254 -8.26015 553.964 -43.5539 142.683 -23.9427 -1158.41 GPRESSAVG: 2419700 582.98 2.59491 125.89 -18.8115 550.931 -38.4532 148.748 -36.8718 -1159.41 ENERGY: 2419700 6402.7412 12068.8131 5021.6683 263.2258 -113629.6999 1385.5968 2.0258 0.0000 35230.5077 -53255.1213 308.6678 -88485.6290 -53062.4451 309.2316 -12201.1636 131.9035 455282.4100 -8.1884 -8.5002 SMD 2419800 -17.6433 -6.2289 -19.3496 0 -0 183.982 PRESSURE: 2419800 -11397.4 -14.2537 -119.856 -14.2537 -11131.9 -358.68 -111.516 -340.306 -12989.9 GPRESSURE: 2419800 730.344 36.7859 -62.0877 -117.711 787.788 -315.848 -145.229 -149.935 -877.144 PRESSAVG: 2419800 563.441 22.4955 -29.1617 22.4955 554.332 -42.9884 -17.6085 -25.8062 -1145.39 GPRESSAVG: 2419800 560.142 22.5065 -35.5889 15.2725 548.329 -36.7264 -15.0963 -23.8081 -1144.39 ENERGY: 2419800 6413.1504 12261.5132 5071.5295 240.9985 -113713.3717 1352.5122 1.5712 0.0000 35113.9386 -53258.1581 307.6465 -88372.0967 -53075.0365 309.2456 -11839.7473 213.6630 455031.2624 -9.2057 -11.9722 SMD 2419900 -18.1909 -6.16075 -19.2182 0 -0 138.002 PRESSURE: 2419900 -11958.3 7.54841 269.517 7.54841 -11992.2 108.419 278.33 121.831 -13386.4 GPRESSURE: 2419900 352.214 51.834 197.439 -62.3777 250.138 -29.6278 153.512 135.783 -1241.37 PRESSAVG: 2419900 554.682 46.5192 49.3446 46.5192 514.199 -32.7341 54.0788 -16.979 -1061.81 GPRESSAVG: 2419900 563.283 47.2432 51.7638 55.4564 514.503 -38.9282 52.9799 -16.3432 -1060.63 ENERGY: 2419900 6457.7847 12233.0517 4981.0751 232.9930 -113296.2944 988.3618 1.3597 0.0000 35076.0635 -53325.6048 307.3147 -88401.6683 -53141.0692 308.5410 -12445.6581 -213.0055 455272.1137 2.3572 5.7187 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2420000 -18.0804 -5.86334 -19.0708 0 -0 86.4413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2420000 -11570.5 84.5954 1.74033 84.5954 -12107.4 343.048 13.9599 339.852 -13487.2 GPRESSURE: 2420000 751.814 -59.833 11.317 -49.6677 337.538 340.628 62.2624 428.48 -1655.2 PRESSAVG: 2420000 754.08 -20.6762 14.8798 -20.6762 486.156 61.6927 29.3408 68.5203 -1228.97 GPRESSAVG: 2420000 748.297 -17.541 15.0289 -17.4971 493.86 48.0433 23.9627 74.4204 -1224.41 TIMING: 2420000 CPU: 26625.4, 0.0229946/step Wall: 26625.4, 0.0229946/step, 30.9085 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420000 6420.5475 12160.6594 5031.4679 237.2563 -113430.6075 1013.8462 1.5309 0.0000 35249.5592 -53315.7401 308.8347 -88565.2993 -53129.2477 309.2148 -12388.3679 -188.6166 455117.6345 3.7545 5.9151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2420000 WRITING COORDINATES TO DCD FILE AT STEP 2420000 WRITING COORDINATES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART VELOCITIES SMD 2420100 -18.3229 -6.13449 -18.7954 0 0 -9.57395 PRESSURE: 2420100 -11502.4 214.472 -344.254 214.472 -11776.2 61.7003 -336.555 64.2421 -13019.3 GPRESSURE: 2420100 695.094 165.718 -179.156 56.1857 958.576 -35.3399 -149.815 194.618 -1031.62 PRESSAVG: 2420100 643.329 19.2523 45.6429 19.2523 518.764 -31.5241 53.425 -32.5748 -1092.01 GPRESSAVG: 2420100 640.9 5.9346 51.8467 25.1918 520.56 -22.2241 66.7421 -24.6014 -1090.5 ENERGY: 2420100 6361.5323 12240.6455 4979.5244 244.4306 -113686.1938 1195.9558 1.0529 0.0000 35280.7177 -53382.3347 309.1077 -88663.0524 -53194.4117 308.0526 -12099.3228 207.3512 453674.1409 23.3614 23.6541 SMD 2420200 -18.0726 -6.17764 -18.3917 0 0 -150.174 PRESSURE: 2420200 -11545.6 -269.274 -257.581 -269.274 -11850.3 -15.6421 -249.571 -15.5865 -13422.8 GPRESSURE: 2420200 344.398 -17.5151 -42.1685 -136.178 314.911 -44.7674 -159.998 153.806 -1195.16 PRESSAVG: 2420200 492.974 -34.3986 -78.1541 -34.3986 697.607 -3.43839 -69.8708 -3.66592 -1139 GPRESSAVG: 2420200 488.219 -34.2373 -74.8039 -35.3303 696.658 -7.41998 -69.7306 -15.4936 -1140.74 ENERGY: 2420200 6453.5061 12234.7239 4983.4770 242.5443 -113440.0755 1116.7492 0.4303 0.0000 34998.1670 -53410.4776 306.6322 -88408.6446 -53223.8513 308.1102 -12272.8999 -178.6156 455333.2100 17.1923 14.7108 SMD 2420300 -17.793 -5.88462 -18.6359 0 0 -65.697 PRESSURE: 2420300 -11701.7 -145.381 -114.763 -145.381 -11556.4 -33.0305 -108.474 -37.2549 -13266.5 GPRESSURE: 2420300 647.533 60.0852 16.0948 -79.882 477.969 222.618 -54.3229 61.0562 -1056.98 PRESSAVG: 2420300 585.021 69.5209 82.7453 69.5209 571.084 -20.6428 90.3972 -22.1595 -1199.23 GPRESSAVG: 2420300 596.966 78.4022 75.4816 60.0319 572.712 -17.9495 86.3236 -26.3623 -1202.48 ENERGY: 2420300 6386.0959 12233.0555 4964.2712 252.2425 -113748.8222 1210.4791 0.9899 0.0000 35268.0902 -53433.5980 308.9971 -88701.6882 -53242.5303 308.1708 -12174.8689 22.8401 453624.4691 -14.3745 -10.9325 SMD 2420400 -17.7908 -6.11825 -18.4654 0 0 -125.284 PRESSURE: 2420400 -11601.4 136.243 -60.2401 136.243 -11486.9 -33.1886 -51.0546 -34.444 -13328.4 GPRESSURE: 2420400 789.253 250.042 16.6499 223.518 822.716 87.0291 -104.39 -60.2517 -1102.95 PRESSAVG: 2420400 527.878 28.5751 -21.3496 28.5751 587.057 -28.5483 -13.3816 -29.1262 -1163.88 GPRESSAVG: 2420400 520.976 25.6294 -18.8798 29.3553 585 -31.1762 -31.6744 -23.2947 -1158.3 ENERGY: 2420400 6434.9465 12331.9715 4999.5529 264.3179 -113580.8866 1115.1305 1.2750 0.0000 34995.6958 -53437.9965 306.6105 -88433.6923 -53252.3895 308.8203 -12138.8995 169.6720 453851.2782 -16.3150 -17.4401 SMD 2420500 -17.9612 -6.50353 -18.1651 0 0 -229.925 PRESSURE: 2420500 -12095.4 -52.2373 -193.662 -52.2373 -12619 259.862 -178.777 269.403 -13792 GPRESSURE: 2420500 291.605 152.342 -219.263 66.3506 46.3282 358.909 -314.543 224.531 -1432.22 PRESSAVG: 2420500 603.378 2.74659 14.1715 2.74658 551.227 26.0238 28.3127 30.238 -1114.11 GPRESSAVG: 2420500 610.215 4.63518 11.3754 2.05397 546.542 39.5203 33.6869 20.1084 -1115.46 ENERGY: 2420500 6418.5133 12276.7485 5014.6847 243.4485 -113539.4103 967.0302 1.8230 0.0000 35195.5661 -53421.5960 308.3617 -88617.1621 -53230.7645 308.2526 -12835.4685 -364.7610 454422.9322 13.4984 13.7657 SMD 2420600 -18.1506 -6.57939 -18.4813 0 0 -120.426 PRESSURE: 2420600 -11736.4 40.233 -103.684 40.233 -11887.1 348.265 -100.818 352.232 -13354.8 GPRESSURE: 2420600 635.229 43.8004 -207.151 115.314 477.243 355.488 -74.6609 47.7873 -1250.76 PRESSAVG: 2420600 550.988 5.85232 19.0945 5.85232 661.695 52.6018 27.3988 58.6869 -1152.31 GPRESSAVG: 2420600 548.815 2.6972 13.9564 7.51073 670.605 42.3051 29.0216 55.5862 -1160.17 ENERGY: 2420600 6310.5040 12247.5702 5010.8342 257.2695 -113657.5594 1199.6471 2.0072 0.0000 35134.3051 -53495.4222 307.8249 -88629.7273 -53308.2088 308.0940 -12326.0833 -46.0954 454290.4822 20.1257 19.7511 SMD 2420700 -18.7076 -6.59783 -18.3318 0 0 -172.74 PRESSURE: 2420700 -11454.4 -121.07 66.5831 -121.07 -11738.8 -2.91688 76.0686 -11.5008 -12720 GPRESSURE: 2420700 954.547 -33.6321 108.882 94.6766 833.131 1.80731 14.1017 -5.28247 -613.628 PRESSAVG: 2420700 510.026 20.449 49.6475 20.449 621.875 38.8448 53.1591 37.9142 -1091.77 GPRESSAVG: 2420700 510.568 26.7034 45.3782 23.6872 617.49 55.05 56.5793 35.9677 -1093.04 ENERGY: 2420700 6258.1181 12235.6338 5029.4563 275.3764 -113550.2052 1187.9897 1.3197 0.0000 35117.9581 -53444.3531 307.6817 -88562.3112 -53252.1467 307.5706 -11971.0645 391.3501 454484.4247 13.3778 11.6737 SMD 2420800 -18.6817 -6.25067 -18.3298 0 0 -173.755 PRESSURE: 2420800 -12180.9 221.377 -146.225 221.377 -11122.9 206.491 -124.601 199.509 -13046 GPRESSURE: 2420800 233.108 311.278 1.73729 317.33 750.378 132.819 0.442648 61.4766 -1059.44 PRESSAVG: 2420800 427.356 70.1418 -47.6845 70.1418 583.707 -13.1736 -34.2546 -22.6077 -1207.49 GPRESSAVG: 2420800 425.404 64.6347 -32.652 68.2452 576.979 -25.6439 -28.9073 -15.5973 -1203.33 ENERGY: 2420800 6391.9154 12367.3852 5011.0840 239.9917 -113693.2885 1127.0475 1.0127 0.0000 35222.6884 -53332.1636 308.5993 -88554.8520 -53146.1798 308.3570 -12116.6377 -25.3170 455720.9469 -65.4767 -66.9838 SMD 2420900 -18.1286 -5.83591 -18.5831 0 0 -86.1364 PRESSURE: 2420900 -11768 -20.9202 140.128 -20.9202 -12103 215.821 154.012 211.77 -13323.4 GPRESSURE: 2420900 212.116 40.8472 87.2275 9.98292 165.672 253.181 38.8665 229.583 -1352.79 PRESSAVG: 2420900 523.25 22.3953 -52.098 22.3953 550.892 -36.7684 -35.8947 -40.7244 -995.297 GPRESSAVG: 2420900 520.185 27.3612 -52.487 16.7784 559.122 -41.4879 -50.7298 -38.8667 -992.704 ENERGY: 2420900 6430.0322 12212.0737 5022.3093 255.3116 -113695.1732 1139.5867 1.3735 0.0000 35298.9545 -53335.5317 309.2675 -88634.4862 -53146.4883 309.0912 -12398.1261 -325.0001 454820.9195 26.2817 28.8676 SMD 2421000 -18.077 -6.00108 -18.4099 0 0 -146.627 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2421000 -11808.7 342.412 -327.372 342.412 -11936 129.499 -316.319 132.992 -13093.8 GPRESSURE: 2421000 547.232 218.293 -220.29 176.232 478.048 108.334 -403.174 40.0737 -1234.18 PRESSAVG: 2421000 573.636 62.6749 -74.7657 62.6749 586.982 2.28124 -62.0299 -0.352043 -1226.97 GPRESSAVG: 2421000 583.362 54.6785 -83.8708 72.8418 587.621 12.3159 -49.0316 -10.2454 -1230.52 TIMING: 2421000 CPU: 26648.3, 0.0229443/step Wall: 26648.3, 0.0229443/step, 30.8345 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2421000 6334.5058 12211.2789 4974.3337 263.9714 -113677.6350 1263.1255 0.6991 0.0000 35284.7577 -53344.9629 309.1431 -88629.7206 -53152.5213 309.1580 -12279.4977 -69.6319 455198.6643 -22.1168 -19.8442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2421000 WRITING COORDINATES TO DCD FILE AT STEP 2421000 WRITING COORDINATES TO RESTART FILE AT STEP 2421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2421000 FINISHED WRITING RESTART VELOCITIES SMD 2421100 -18.4424 -6.13151 -18.6184 0 0 -74.5394 PRESSURE: 2421100 -11935.9 153.911 194.933 153.911 -12070 -146.918 201.822 -138.35 -13162.1 GPRESSURE: 2421100 719.337 259.219 50.8143 207.397 393.153 -82.1003 -12.2837 91.5303 -847.174 PRESSAVG: 2421100 719.057 213.215 -47.3622 213.215 466.852 -17.1906 -39.1365 -13.9414 -1129.16 GPRESSAVG: 2421100 719.893 207.671 -34.5186 205.776 465.97 -23.8485 -45.8839 1.25405 -1133.15 ENERGY: 2421100 6445.5240 12223.3909 4977.1465 234.9158 -113728.0199 1323.5586 1.3207 0.0000 35097.4216 -53424.7419 307.5018 -88522.1635 -53239.4330 308.2967 -12389.3569 88.4386 454697.2992 18.9174 17.5719 SMD 2421200 -18.6166 -6.16699 -18.9236 0 -0 31.1223 PRESSURE: 2421200 -12185.4 183.496 -91.867 183.496 -11635.5 547.582 -82.7836 563.307 -13279 GPRESSURE: 2421200 352.407 66.4399 -30.3218 128.725 454.223 294.576 -160.577 425.154 -1230.66 PRESSAVG: 2421200 718.445 -3.72838 -123.302 -3.72838 467.714 124.803 -97.3152 128.841 -1205.02 GPRESSAVG: 2421200 705.04 -3.69057 -117.541 -9.64141 465.088 126.069 -108.035 137.146 -1203.64 ENERGY: 2421200 6447.2915 12242.6613 5048.2356 250.6540 -113392.7109 1054.8104 2.3298 0.0000 34995.2379 -53351.4904 306.6065 -88346.7283 -53162.2768 308.5810 -12366.6066 -141.3421 453746.5603 -6.2857 -11.1699 SMD 2421300 -18.3454 -5.84842 -18.8136 0 0 -7.42267 PRESSURE: 2421300 -11834.3 -41.7477 -192.904 -41.7477 -11420.8 11.4344 -180.305 26.1065 -12701.8 GPRESSURE: 2421300 673.982 -74.9271 -184.177 -142.978 768.659 -236.643 -232.644 -166.469 -743.109 PRESSAVG: 2421300 629.355 -21.1055 -31.9578 -21.1055 556.689 82.1077 -22.2785 98.7559 -1050.18 GPRESSAVG: 2421300 633.039 -10.1419 -48.6937 -26.4028 548.787 80.9087 -5.72229 90.1491 -1048.24 ENERGY: 2421300 6423.1918 12130.0038 5005.8641 241.2584 -113486.0975 1190.7949 2.0716 0.0000 35186.2307 -53306.6822 308.2799 -88492.9129 -53120.9669 308.1312 -11985.6380 233.1773 454824.1653 45.2881 44.5298 SMD 2421400 -18.2411 -5.85072 -18.6438 0 0 -66.7835 PRESSURE: 2421400 -11886 343.43 -219.967 343.43 -11878.2 181.443 -209.822 192.811 -13296.8 GPRESSURE: 2421400 197.854 246.196 -180.552 239.845 230.318 -38.3777 -43.394 169.282 -1277.59 PRESSAVG: 2421400 622.827 38.6701 28.6573 38.6701 423.9 52.521 40.2131 64.5653 -1119.22 GPRESSAVG: 2421400 619.642 38.7068 33.6904 50.0515 434.288 42.931 30.522 65.9334 -1117.54 ENERGY: 2421400 6458.6414 12240.6407 4985.5811 259.0209 -113412.3759 1117.8363 1.2251 0.0000 35098.0254 -53251.4050 307.5071 -88349.4304 -53072.9565 308.2284 -12353.6874 -283.1402 455955.8693 -24.1656 -21.2044 SMD 2421500 -18.6668 -5.99282 -18.528 0 0 -107.348 PRESSURE: 2421500 -11552.3 429.708 -38.1491 429.708 -11730.9 37.0614 -16.8514 33.4072 -13823.5 GPRESSURE: 2421500 569.047 275.47 -82.5127 236.129 606.847 32.4398 89.0433 -34.8788 -1603.1 PRESSAVG: 2421500 689.861 48.0594 -15.3853 48.0594 571.138 -33.583 -1.58432 -27.2447 -1161.21 GPRESSAVG: 2421500 691.522 52.2504 -21.2847 47.1028 574.579 -22.279 4.74831 -36.0217 -1153.92 ENERGY: 2421500 6481.0687 12101.9404 5017.3703 237.4423 -113611.2927 1373.0348 0.5076 0.0000 35204.2111 -53195.7175 308.4374 -88399.9286 -53011.7344 308.1160 -12368.8950 -142.4017 455293.5749 33.2635 37.3921 SMD 2421600 -18.5473 -6.13095 -18.8486 0 -0 3.6947 PRESSURE: 2421600 -11554.8 27.2545 -644.05 27.2545 -11511.1 27.5066 -638.631 25.8329 -13773.9 GPRESSURE: 2421600 889.92 26.9166 -352.647 -113.288 740.801 -56.9013 -387.207 149.502 -1470.24 PRESSAVG: 2421600 639.171 12.3131 -91.9191 12.3131 504.772 73.587 -77.249 71.3101 -1130.53 GPRESSAVG: 2421600 638.466 4.13323 -85.6421 17.8336 501.725 63.9447 -73.9988 75.2193 -1126.19 ENERGY: 2421600 6479.0967 12226.7396 4980.9147 257.0974 -113703.3947 1368.2828 0.6003 0.0000 35190.4581 -53200.2052 308.3169 -88390.6632 -53017.2198 308.8791 -12279.9509 53.4944 454855.8281 4.4696 4.6682 SMD 2421700 -18.697 -6.45818 -18.6367 0 0 -70.2798 PRESSURE: 2421700 -11912.4 29.6643 -6.8828 29.6643 -11977 -184.654 -1.62234 -182.366 -13858.5 GPRESSURE: 2421700 297.746 -28.9401 -127.591 264.759 314.799 -103.522 15.4835 -101.041 -1712.1 PRESSAVG: 2421700 683.615 -44.3893 -58.8856 -44.3893 591.668 -34.3541 -52.7334 -35.4456 -1196.19 GPRESSAVG: 2421700 686.398 -45.6767 -48.0393 -49.9053 587.536 -22.6109 -49.5725 -41.2683 -1202.67 ENERGY: 2421700 6371.2953 12361.7041 5028.6477 249.3694 -113473.7560 1086.9655 0.5015 0.0000 35105.5829 -53269.6896 307.5733 -88375.2725 -53080.7044 309.0751 -12582.5927 -366.5190 455521.5636 26.3633 23.7536 SMD 2421800 -18.3742 -6.1548 -18.5826 0 0 -89.4317 PRESSURE: 2421800 -11767.5 -333.287 -60.4878 -333.287 -11757.1 -261.45 -54.2909 -258.502 -13147.8 GPRESSURE: 2421800 842.247 -48.7213 -237.881 95.6894 722.931 -390.532 -80.1129 -429.781 -948.815 PRESSAVG: 2421800 651.023 -18.5034 -86.3786 -18.5034 430.982 -4.17525 -79.0706 -3.69856 -1070.37 GPRESSAVG: 2421800 647.892 -9.63313 -96.476 -9.70639 428.975 -5.64706 -82.8419 0.822158 -1066.29 ENERGY: 2421800 6458.7285 12073.0144 4974.9830 249.2723 -113711.7749 1574.1341 0.3084 0.0000 35182.4113 -53198.9230 308.2464 -88381.3343 -53013.1042 309.4145 -12224.1418 205.4545 455381.3192 3.8779 3.5245 SMD 2421900 -18.4941 -5.82205 -18.6633 0 0 -61.7384 PRESSURE: 2421900 -12297.6 -428.863 -336.181 -428.863 -11787.9 -25.9872 -326.666 -21.668 -12838.6 GPRESSURE: 2421900 199.444 -244.565 -344.74 -231.685 439.933 -180.399 -18.5256 -67.8763 -809.37 PRESSAVG: 2421900 600.879 -111.989 -69.1061 -111.989 497.922 -0.889442 -59.9938 2.00646 -1011.58 GPRESSAVG: 2421900 593.814 -105.621 -63.6319 -113.937 496.631 -1.66392 -64.6093 -2.06435 -1020.18 ENERGY: 2421900 6352.2610 12199.7128 5056.6524 255.8163 -113397.6498 1251.9499 1.0129 0.0000 35112.1679 -53168.0766 307.6310 -88280.2445 -52980.7434 309.2438 -12308.0401 -56.6642 456851.6782 29.0729 23.4215 SMD 2422000 -18.5001 -5.48915 -18.8455 0 -0 1.20715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2422000 -11861.2 67.3756 -292.656 67.3756 -11927.8 141.656 -267.64 143.549 -13482 GPRESSURE: 2422000 431.542 156.313 -198.421 99.853 561.841 34.1419 5.73596 41.0746 -1317 PRESSAVG: 2422000 608.701 -143.512 7.63268 -143.512 439.999 87.8145 20.9558 93.8321 -1072 GPRESSAVG: 2422000 606.994 -148.207 8.08646 -146.328 437.959 92.4937 20.7197 94.5715 -1066.35 TIMING: 2422000 CPU: 26671.2, 0.0228712/step Wall: 26671.2, 0.0228712/step, 30.73 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2422000 6472.0361 12280.8647 5006.1327 269.7147 -113717.3114 1296.5909 1.0266 0.0000 35260.0293 -53130.9163 308.9264 -88390.9456 -52954.8209 309.4647 -12423.6675 -107.8719 457364.7383 -7.7673 -7.1325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2422000 WRITING COORDINATES TO DCD FILE AT STEP 2422000 WRITING COORDINATES TO RESTART FILE AT STEP 2422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2422000 FINISHED WRITING RESTART VELOCITIES SMD 2422100 -18.3243 -5.31577 -18.616 0 0 -78.8613 PRESSURE: 2422100 -11965.4 -338.009 -57.0468 -338.009 -11350.3 256.911 -40.0261 251.057 -13213.2 GPRESSURE: 2422100 582.413 -56.367 -92.3194 -151.016 784.054 92.3775 53.798 -52.017 -1068.99 PRESSAVG: 2422100 634.81 -99.4125 -79.347 -99.4125 386.793 26.8411 -64.238 24.5521 -976.953 GPRESSAVG: 2422100 640.094 -100.415 -86.5272 -98.2827 388.924 19.9822 -57.3145 30.6909 -982.405 ENERGY: 2422100 6481.3765 12261.9728 5041.5311 245.2793 -113507.1803 1177.8598 1.1445 0.0000 35285.0154 -53013.0010 309.1454 -88298.0164 -52833.4519 310.3395 -12176.2969 99.1587 456791.2374 14.8834 15.5378 SMD 2422200 -18.7995 -6.21994 -18.5387 0 0 -106.069 PRESSURE: 2422200 -11334 -169.796 -297.52 -169.796 -11936.1 122.112 -289.806 112.941 -13348.4 GPRESSURE: 2422200 819.095 -54.0094 -256.436 -64.3264 219.737 -12.0394 13.5436 29.1264 -1479.22 PRESSAVG: 2422200 702.93 -117.046 -27.1437 -117.046 527.814 -2.8653 -14.7619 -9.62445 -1241.03 GPRESSAVG: 2422200 702.763 -111.614 -20.1116 -112.322 526.488 1.48805 -18.095 -10.9171 -1238.01 ENERGY: 2422200 6391.1201 12350.1070 5001.9296 249.1133 -113679.4181 1172.2918 1.3626 0.0000 35396.6763 -53116.8175 310.1237 -88513.4938 -52925.8010 310.1076 -12206.2003 -146.7946 455541.9501 -3.4297 -2.9201 SMD 2422300 -18.8097 -6.55686 -18.6075 0 0 -82.5039 PRESSURE: 2422300 -12198.9 -204.564 139.973 -204.564 -12194.4 -478.498 149.969 -481.06 -13467 GPRESSURE: 2422300 206.429 -92.3703 344.785 -134.106 -26.7477 -165.867 417.075 -297.302 -1538 PRESSAVG: 2422300 635.01 -56.586 -62.8222 -56.586 503.675 29.1536 -44.0561 19.696 -1084.44 GPRESSAVG: 2422300 641.331 -62.1087 -66.4078 -54.7065 501.52 33.7473 -50.2131 17.7371 -1081.34 ENERGY: 2422300 6407.1964 12205.3931 5026.0738 238.0607 -113350.4043 990.3351 1.0377 0.0000 35338.6723 -53143.6352 309.6155 -88482.3075 -52953.9337 309.7313 -12620.1193 -452.7740 455638.4469 18.0825 20.5032 SMD 2422400 -18.2606 -6.57827 -18.0584 0 0 -273.605 PRESSURE: 2422400 -11388.1 -116.361 -15.1648 -116.361 -11813.4 6.99678 1.45685 4.52723 -12822 GPRESSURE: 2422400 775.905 -35.7467 43.6356 64.6261 369.677 137.613 90.8873 -73.1224 -991.197 PRESSAVG: 2422400 690.608 -77.4502 -35.1941 -77.4502 338.685 -11.1933 -21.2435 -15.4748 -1093.94 GPRESSAVG: 2422400 688.84 -82.3602 -40.6499 -77.525 339.296 -15.6988 -11.9036 -14.4251 -1096.25 ENERGY: 2422400 6346.5515 12219.8699 4987.9343 260.5827 -113204.1673 1082.7784 2.1694 0.0000 35144.0872 -53160.1938 307.9106 -88304.2811 -52970.8777 308.7725 -12007.8159 51.4616 455702.4089 -21.5505 -22.7036 SMD 2422500 -18.5236 -6.30917 -18.1083 0 0 -256.624 PRESSURE: 2422500 -11779.3 -93.2792 8.65817 -93.2792 -11668.6 334.458 22.5872 340.537 -13549.2 GPRESSURE: 2422500 834.992 -7.61279 -98.7336 26.3 476.52 352.336 148.335 109.267 -1190.75 PRESSAVG: 2422500 808.044 -26.731 -18.5255 -26.731 344.209 27.1044 -2.24566 27.2621 -1142.6 GPRESSAVG: 2422500 808.649 -29.5477 -18.4504 -29.3964 343.746 17.0673 -5.98856 17.5291 -1148.23 ENERGY: 2422500 6377.8325 12215.1864 5002.8106 238.4031 -113550.5436 1203.8895 3.2322 0.0000 35291.6206 -53217.5688 309.2032 -88509.1893 -53029.7298 308.9348 -12332.3896 40.2540 455391.7546 3.2163 1.3891 SMD 2422600 -18.8393 -6.08443 -18.8033 0 0 -15.5311 PRESSURE: 2422600 -11344.1 -93.1226 172.837 -93.1226 -11161.1 -169.27 208.28 -164.946 -12919.3 GPRESSURE: 2422600 1054.25 32.0178 277.018 -59.8877 926.077 127.121 239.054 -15.1217 -734.706 PRESSAVG: 2422600 701.598 -28.9386 1.98327 -28.9386 432.047 30.2404 30.7328 33.1272 -1202.39 GPRESSAVG: 2422600 694.637 -22.1412 -1.21663 -37.7142 434.22 35.4314 34.803 47.0871 -1198.53 ENERGY: 2422600 6435.7269 12226.0192 4991.4727 247.0379 -113514.0519 1283.7003 2.5158 0.0000 35139.7896 -53187.7896 307.8730 -88327.5792 -53005.7975 308.8491 -11808.1498 415.2085 455297.5141 -22.9165 -23.2241 SMD 2422700 -18.4498 -6.31131 -18.2925 0 0 -193.322 PRESSURE: 2422700 -12000.1 120.513 3.64503 120.513 -11694.3 -255.022 15.8962 -240.338 -13684.3 GPRESSURE: 2422700 -9.54703 137.829 -75.694 134.434 489.062 -98.1723 105.179 -252.935 -1484.69 PRESSAVG: 2422700 761.933 -79.6982 -101.753 -79.6982 525.358 -0.61113 -84.0664 10.9398 -1175.3 GPRESSAVG: 2422700 768.194 -73.2738 -94.7953 -82.4628 534.618 -2.1495 -96.8913 8.0145 -1182.64 ENERGY: 2422700 6457.2275 12208.1228 5009.5448 247.5001 -113251.6352 837.3493 2.5563 0.0000 35312.2796 -53177.0548 309.3842 -88489.3343 -52987.8712 309.0927 -12459.5686 -335.0570 455514.1390 37.3294 40.0585 SMD 2422800 -18.8 -6.1231 -18.342 0 0 -176.49 PRESSURE: 2422800 -10917.6 -127.665 -16.4997 -127.665 -11299.7 -135.903 10.0407 -139.256 -13400.6 GPRESSURE: 2422800 1102.4 -164.886 -74.3168 -107.785 960.769 -103.237 80.0996 -92.0274 -1181.17 PRESSAVG: 2422800 724.662 -19.2131 -58.2241 -19.2131 540.313 -37.0658 -46.305 -32.5872 -1279.19 GPRESSAVG: 2422800 721.849 -23.466 -59.3303 -3.82788 542.019 -32.4833 -33.1218 -31.9608 -1279.37 ENERGY: 2422800 6456.3217 12251.8655 5035.4645 258.4552 -113470.2793 1216.1807 1.9733 0.0000 35158.3779 -53091.6406 308.0358 -88250.0184 -52909.3732 309.4680 -11872.6500 294.0010 455103.0973 -4.7376 -5.1688 SMD 2422900 -18.3404 -5.81293 -18.8141 0 0 -12.8222 PRESSURE: 2422900 -11418.4 371.552 -113.431 371.552 -12112.1 13.9074 -98.4411 15.4094 -13506.3 GPRESSURE: 2422900 505.892 221.632 -60.9934 396.686 326.177 132.702 41.2779 143.797 -1361.87 PRESSAVG: 2422900 704.789 -54.043 -14.0413 -54.043 640.661 -63.3379 14.117 -68.8233 -1322.09 GPRESSAVG: 2422900 709.636 -58.2138 -3.85909 -66.8827 634.872 -71.524 5.62382 -72.0776 -1318.7 ENERGY: 2422900 6508.4780 12278.7813 4975.5810 252.1661 -113213.5502 953.3516 1.8571 0.0000 35129.4710 -53113.8641 307.7826 -88243.3352 -52932.4428 309.4210 -12345.5791 -176.6010 455093.1445 7.7852 8.6029 SMD 2423000 -18.3611 -5.81319 -18.5165 0 0 -116.552 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2423000 -11715.4 200.687 -54.1615 200.687 -11987 -28.7759 -37.9442 -29.8963 -14088.4 GPRESSURE: 2423000 502.842 230.879 31.5831 27.7554 99.4205 127.006 193.143 -214.578 -1787.21 PRESSAVG: 2423000 785.941 12.9709 -16.9501 12.9709 538.29 4.61706 -1.91433 4.42218 -1280.01 GPRESSAVG: 2423000 780.931 8.12402 -25.3028 12.3362 535.28 6.66633 1.02171 3.82217 -1276.6 TIMING: 2423000 CPU: 26694.1, 0.0229154/step Wall: 26694.1, 0.0229154/step, 30.783 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2423000 6450.0659 12187.1830 5026.7077 260.9344 -113518.8333 1140.0762 0.8166 0.0000 35299.9769 -53153.0726 309.2764 -88453.0494 -52965.9062 309.1623 -12596.9588 -394.9840 454959.8787 14.7407 13.2031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2423000 WRITING COORDINATES TO DCD FILE AT STEP 2423000 WRITING COORDINATES TO RESTART FILE AT STEP 2423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2423000 FINISHED WRITING RESTART VELOCITIES SMD 2423100 -18.7029 -5.98586 -18.1967 0 0 -228.01 PRESSURE: 2423100 -11044.5 95.7155 -172.103 95.7155 -11429.4 -280.859 -150.415 -277.764 -13272.7 GPRESSURE: 2423100 1184.4 65.1196 -230.711 75.5547 956.419 -124.278 -109.122 -187.181 -1011.97 PRESSAVG: 2423100 778.737 6.84385 -63.5468 6.84385 546.476 -59.7823 -43.2198 -56.6343 -1317.25 GPRESSAVG: 2423100 780.714 14.4873 -61.0312 8.64594 541.327 -56.389 -47.9379 -60.1518 -1316.93 ENERGY: 2423100 6399.3343 12196.6770 5050.7279 241.4986 -113501.6085 1025.8522 0.7937 0.0000 35404.8265 -53181.8983 310.1951 -88586.7248 -52996.6242 309.7440 -11915.5090 376.2823 454393.3806 2.6558 1.7041 SMD 2423200 -18.5711 -5.76108 -18.6292 0 0 -78.1028 PRESSURE: 2423200 -11773.4 -31.1619 -209.577 -31.1619 -11965.9 -164.701 -199.613 -156.915 -13443.2 GPRESSURE: 2423200 381.218 -160.233 -274.884 -163.05 350.473 -47.7884 78.3863 -170.11 -1280.84 PRESSAVG: 2423200 666.383 -65.1788 -50.7134 -65.1788 472.958 -95.6922 -35.1455 -94.8005 -1215.31 GPRESSAVG: 2423200 664.497 -65.7165 -51.8283 -58.2385 473.218 -81.3422 -31.7606 -94.2443 -1214.14 ENERGY: 2423200 6459.1915 12231.4479 5101.9889 238.8127 -113300.4959 919.9159 0.6653 0.0000 35149.8542 -53198.6198 307.9612 -88348.4739 -53009.7401 309.8028 -12394.1533 -183.0501 455148.3753 -25.3230 -25.4739 LDB: ============= START OF LOAD BALANCING ============== 26706.3 LDB: ============== END OF LOAD BALANCING =============== 26706.3 SMD 2423300 -18.4646 -5.98611 -18.4144 0 0 -153.051 PRESSURE: 2423300 -12040 143.653 -312.026 143.653 -11079.1 -313.391 -296.309 -287.047 -13640.3 GPRESSURE: 2423300 321.842 67.2374 -137.314 98.6664 679.204 -337.031 -16.6897 -245.938 -1245.52 PRESSAVG: 2423300 621.075 14.2958 -46.578 14.2958 561.796 -141.24 -32.6206 -124.541 -1187.82 GPRESSAVG: 2423300 625.559 13.8512 -48.3218 13.2986 557.288 -157.287 -23.6182 -125.357 -1190.1 ENERGY: 2423300 6403.6101 12174.5093 5012.6916 264.5992 -113723.4736 1341.8590 2.2309 0.0000 35280.5352 -53243.4382 309.1061 -88523.9734 -53056.0342 309.1172 -12253.1194 -81.4915 455429.3660 -1.6514 -2.4170 LDB: ============= START OF LOAD BALANCING ============== 26708.6 LDB: TIME 26708.6 LOAD: AVG 1.50631 MAX 1.5448 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22689 LDB: TIME 26708.6 LOAD: AVG 1.50631 MAX 1.5448 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22689 LDB: ============== END OF LOAD BALANCING =============== 26708.6 SMD 2423400 -18.5711 -5.99688 -18.3942 0 0 -160.442 PRESSURE: 2423400 -11448 -479.757 -21.1105 -479.757 -10957.6 -114.507 -7.53587 -82.4243 -13365.5 GPRESSURE: 2423400 776.885 -170.447 136.166 -307.057 809.714 -3.18273 86.5799 79.9131 -908.639 PRESSAVG: 2423400 576.727 34.0121 2.53044 34.0121 727.797 -131.541 17.3098 -102.041 -1303.55 GPRESSAVG: 2423400 574.195 38.0469 -2.81147 25.2537 727.28 -131.483 20.2634 -97.9598 -1299.12 ENERGY: 2423400 6459.8384 12262.3728 5068.5681 270.2032 -113578.4546 1264.7310 2.9245 0.0000 35015.6976 -53234.1188 306.7858 -88249.8165 -53054.2527 309.3900 -11923.6808 225.9866 454796.7912 0.3237 0.7840 SMD 2423500 -18.6222 -6.03226 -18.6061 0 0 -87.1726 PRESSURE: 2423500 -11904.1 170.2 -64.1422 170.2 -11303.5 -49.1804 -48.784 -15.3931 -13179.3 GPRESSURE: 2423500 477.961 92.7393 -121.662 74.9383 715.832 -58.0758 58.2991 154.282 -1109.44 PRESSAVG: 2423500 640.022 11.1575 10.933 11.1575 593.878 -97.8731 24.5149 -63.5901 -1286.19 GPRESSAVG: 2423500 642.811 2.14095 22.8371 14.3895 598.926 -92.1142 21.0386 -63.1026 -1283.19 ENERGY: 2423500 6423.8988 12201.5053 5004.5201 254.1642 -113332.1882 1143.7750 3.5817 0.0000 35083.7616 -53216.9816 307.3821 -88300.7432 -53029.4146 308.8693 -12128.9425 28.1169 455000.6589 -17.4287 -13.8178 SMD 2423600 -18.4507 -6.15451 -18.6699 0 0 -65.3474 PRESSURE: 2423600 -11534 264.598 219.106 264.598 -11372.5 71.6549 226.081 89.4908 -13982.6 GPRESSURE: 2423600 766.19 176.945 180.045 105.142 794.93 229.957 438.841 179.87 -1458.74 PRESSAVG: 2423600 723.755 32.1503 79.6236 32.1503 568.559 -91.622 90.5649 -64.2765 -1246.87 GPRESSAVG: 2423600 725.2 38.4157 72.7369 33.2066 578.719 -96.1637 82.9747 -60.5114 -1249.71 ENERGY: 2423600 6478.4757 12181.9233 4996.8293 250.8017 -113524.2036 1295.5230 1.5457 0.0000 35283.0215 -53036.0835 309.1279 -88319.1050 -52846.0337 309.3873 -12296.3324 34.1283 455083.3070 15.1484 18.0683 SMD 2423700 -18.4975 -5.81111 -18.8012 0 0 -20.0956 PRESSURE: 2423700 -11344.5 -14.5637 143.032 -14.5637 -11399.1 -5.69943 145.364 12.5114 -14246.8 GPRESSURE: 2423700 967.188 -88.5612 201.375 -123.024 627.894 -14.2226 59.0483 92.0368 -1605.06 PRESSAVG: 2423700 733.806 121.959 173.4 121.959 699.713 6.53083 178.656 22.468 -1390.15 GPRESSAVG: 2423700 725.863 101.351 174.832 121.431 693.281 1.02558 191.631 18.9025 -1387.6 ENERGY: 2423700 6441.2738 12239.2676 4963.8960 256.6888 -113300.4328 1149.3736 1.2100 0.0000 35273.0527 -52975.6704 309.0405 -88248.7231 -52777.5001 310.1115 -12330.1358 -3.3266 455791.3222 14.4554 10.5149 SMD 2423800 -18.7039 -5.87512 -18.6515 0 0 -72.4168 PRESSURE: 2423800 -11694.7 56.3991 -25.809 56.3991 -11590.7 186.882 -10.7434 196.763 -13319.2 GPRESSURE: 2423800 801.855 3.08993 32.634 -195.122 732.599 102.512 -204.23 114.51 -775.909 PRESSAVG: 2423800 828.943 -22.0628 101.205 -22.0628 528.422 -38.83 109.139 -22.1164 -1285.53 GPRESSAVG: 2423800 830.234 -8.08723 104.909 -31.1371 519.074 -37.3564 90.2389 -31.1341 -1282.26 ENERGY: 2423800 6357.7465 12210.3232 4988.5014 248.4486 -113400.6250 1188.3637 1.3704 0.0000 35381.6641 -53024.2071 309.9921 -88405.8712 -52834.9384 309.6811 -12201.5459 252.8481 455328.3185 23.9445 22.3496 SMD 2423900 -18.5953 -6.23892 -18.5531 0 0 -106.973 PRESSURE: 2423900 -11251.3 526.396 185.593 526.396 -11974.9 178.731 190.079 201.66 -13579.2 GPRESSURE: 2423900 1149.26 157.605 29.4485 238.488 594.588 -14.4358 222.273 58.9444 -1102.16 PRESSAVG: 2423900 819.599 -2.83038 42.0407 -2.83038 505.797 36.3941 51.0358 57.0508 -1337.96 GPRESSAVG: 2423900 815.991 -2.7434 34.6986 3.75767 511.481 43.9618 60.9454 59.9323 -1341.23 ENERGY: 2423900 6477.5974 12268.6462 5036.8795 252.8844 -113721.9773 1386.5444 1.5754 0.0000 35327.6963 -52970.1537 309.5193 -88297.8500 -52784.4308 309.9879 -12268.4631 213.8952 454578.0499 -4.1865 -4.5844 SMD 2424000 -18.4799 -6.67758 -18.7261 0 0 -47.221 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2424000 -11730.6 165.501 160.745 165.501 -12031.1 61.1012 175.788 80.6034 -14035.7 GPRESSURE: 2424000 450.993 -116.364 112.313 -39.9327 40.7253 70.4999 -164.544 143.978 -1732.03 PRESSAVG: 2424000 714.197 -48.2991 45.3264 -48.2991 598.171 -29.5598 54.8354 -10.0832 -1297.47 GPRESSAVG: 2424000 709.461 -46.5954 44.9899 -39.1281 601.225 -24.1983 57.8989 -1.46146 -1308.67 TIMING: 2424000 CPU: 26717, 0.0228852/step Wall: 26717, 0.0228852/step, 30.7361 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2424000 6571.0826 12103.8146 4990.1667 231.8768 -113262.7121 1081.8364 1.4352 0.0000 35238.2907 -53044.2090 308.7360 -88282.4998 -52863.5954 309.3486 -12599.1357 -413.4387 456255.6350 4.9669 0.6707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2424000 WRITING COORDINATES TO DCD FILE AT STEP 2424000 WRITING COORDINATES TO RESTART FILE AT STEP 2424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2424000 FINISHED WRITING RESTART VELOCITIES SMD 2424100 -18.1926 -6.96635 -18.8186 0 0 -15.4283 PRESSURE: 2424100 -10508.9 146.007 277.691 146.007 -11167.1 73.7001 284.837 99.1128 -13567.5 GPRESSURE: 2424100 1082.48 101.646 185.389 38.6194 766.381 272.59 222.939 67.3498 -1395.52 PRESSAVG: 2424100 661.817 -157.628 83.8698 -157.628 591.336 -40.545 95.2767 -18.4606 -1345.98 GPRESSAVG: 2424100 665.932 -151.916 83.0363 -163.756 580.303 -44.2438 90.1991 -17.2603 -1340.32 ENERGY: 2424100 6465.4476 12317.7763 5045.8469 241.6275 -113016.3036 993.2859 1.8435 0.0000 34973.8014 -52976.6745 306.4187 -87950.4759 -52797.9913 309.5340 -11747.8264 151.1115 456320.7364 -30.9433 -31.3602 SMD 2424200 -17.7518 -6.72937 -18.7804 0 0 -29.052 PRESSURE: 2424200 -10715.3 423.024 48.1169 423.024 -11473.8 56.6567 56.6393 73.6324 -13725.8 GPRESSURE: 2424200 802.467 239.442 -28.4904 151.417 577.901 38.9925 57.9635 65.8966 -1356.21 PRESSAVG: 2424200 795.952 -36.9266 180.695 -36.9266 664.245 -15.8739 187.809 5.72799 -1430.81 GPRESSAVG: 2424200 791.563 -38.6151 195.643 -39.2578 669.141 -18.6975 188.745 -4.62471 -1424.21 ENERGY: 2424200 6497.8216 12350.6407 5030.3380 225.0258 -113200.2266 1075.6051 1.5007 0.0000 35118.2110 -52901.0837 307.6839 -88019.2946 -52716.7973 309.1084 -11971.6382 8.0533 456011.1989 9.7960 12.1643 SMD 2424300 -18.0344 -6.75539 -18.6156 0 0 -86.654 PRESSURE: 2424300 -11533.6 -217.042 217.957 -217.042 -11858 -75.0191 217.432 -58.2215 -14003.9 GPRESSURE: 2424300 602.511 -167.004 282.119 -281.228 443.584 73.7967 230.775 -53.393 -1721.86 PRESSAVG: 2424300 812.817 76.2296 132.137 76.2296 581.099 46.2263 134.691 64.0903 -1357.69 GPRESSAVG: 2424300 819.378 71.4166 122.993 79.1446 585.676 51.7565 145.169 56.0854 -1362.25 ENERGY: 2424300 6541.6347 12128.7372 5041.7157 262.2664 -113666.9006 1470.2697 1.0700 0.0000 35291.9186 -52929.2884 309.2058 -88221.2070 -52746.5318 309.2095 -12465.1518 -225.2563 454963.8416 12.0748 14.2672 SMD 2424400 -18.2503 -6.15518 -19.0317 0 -0 57.577 PRESSURE: 2424400 -11448 12.4683 2.66723 12.4683 -11632.4 -194.1 5.50239 -176.41 -13575 GPRESSURE: 2424400 618.603 -57.8168 72.4513 6.81577 564.981 -15.964 13.3055 -118.646 -1278.76 PRESSAVG: 2424400 817.907 -106.032 211.498 -106.032 542.358 10.3173 218.241 29.5113 -1319.61 GPRESSAVG: 2424400 825.416 -103.145 213.459 -103.748 539.405 16.3321 206.731 38.4362 -1323.09 ENERGY: 2424400 6508.3350 12257.0185 5020.9080 254.0979 -113517.9044 1179.8668 1.4502 0.0000 35355.4930 -52940.7349 309.7628 -88296.2279 -52752.8416 309.9429 -12218.4504 -31.7258 455077.2872 13.5514 13.9089 SMD 2424500 -18.6348 -6.20315 -18.902 0 -0 12.1499 PRESSURE: 2424500 -11566.7 243.3 71.7444 243.3 -11515.2 687.277 84.0579 704.315 -13507.1 GPRESSURE: 2424500 810.327 170.68 151.697 65.314 773.964 504.286 13.6473 550.912 -1111.66 PRESSAVG: 2424500 794.706 18.9376 142.499 18.9376 504.589 56.8497 150.368 75.6512 -1263.55 GPRESSAVG: 2424500 786.616 24.7678 137.489 18.3703 513.588 44.1269 146.399 73.9196 -1257.44 ENERGY: 2424500 6475.8102 12333.4382 4988.1099 266.3941 -113435.5842 1186.6772 2.0889 0.0000 35160.1245 -53022.9413 308.0511 -88183.0658 -52831.9127 309.6215 -12196.3301 157.5434 455887.1224 11.9158 14.2530 SMD 2424600 -18.5045 -5.99209 -18.9003 0 -0 11.2281 PRESSURE: 2424600 -11631.5 -115.658 205.53 -115.658 -11834 266.837 214.269 278.67 -13603.8 GPRESSURE: 2424600 582.412 -42.2897 147.67 -145.329 378.816 88.9314 -7.7728 82.4974 -1376.95 PRESSAVG: 2424600 740.211 25.5226 32.337 25.5226 618.918 159.494 44.6364 174.879 -1248.92 GPRESSAVG: 2424600 744.723 26.3353 38.1249 29.7742 613.363 157.415 45.1847 183.236 -1253.46 ENERGY: 2424600 6459.6562 12282.0585 4968.1729 280.4146 -113448.7240 1136.6621 1.6034 0.0000 35128.7198 -53191.4365 307.7760 -88320.1563 -53009.5160 309.0258 -12356.4451 -138.5728 455513.3201 36.7379 34.8746 SMD 2424700 -18.5313 -6.35983 -18.541 0 0 -113.931 PRESSURE: 2424700 -11771.2 -71.424 346.382 -71.424 -12130.8 341.196 354.596 354.058 -13510.4 GPRESSURE: 2424700 287.973 127.766 134.629 152.788 234.692 253.574 229.843 101.177 -1381 PRESSAVG: 2424700 704.567 46.6338 45.2938 46.6338 527.028 196.234 57.0777 209.941 -1188.36 GPRESSAVG: 2424700 703.862 46.3775 40.548 35.5865 522.445 201.781 74.5525 200.852 -1189.42 ENERGY: 2424700 6387.6637 12182.9933 5023.5039 243.9847 -113535.2694 1168.5082 1.1924 0.0000 35235.1371 -53292.2861 308.7084 -88527.4232 -53096.9176 308.1846 -12470.7820 -286.1128 456531.0799 14.4120 12.2967 SMD 2424800 -18.3407 -5.88287 -17.9923 0 0 -304.908 PRESSURE: 2424800 -11215.5 -137.835 91.959 -137.835 -11079.7 675.424 99.6131 689.579 -13150.7 GPRESSURE: 2424800 828.221 90.5504 -65.9723 11.9505 991.606 315.893 -118.77 312.22 -933.317 PRESSAVG: 2424800 588.995 -20.2945 53.0133 -20.2945 528.388 87.7764 60.2785 101.322 -1295.94 GPRESSAVG: 2424800 590.846 -15.5298 38.4939 -26.8274 525.875 75.0135 49.1042 105.492 -1287.91 ENERGY: 2424800 6383.1244 12216.2181 4967.7425 252.2508 -113898.3027 1347.1991 1.5831 0.0000 35287.5914 -53442.5932 309.1679 -88730.1847 -53252.6440 308.7506 -11815.2760 295.5036 455137.5239 -59.5194 -57.0638 SMD 2424900 -18.5431 -5.58855 -17.9754 0 0 -311.118 PRESSURE: 2424900 -11895.5 -27.4561 118.97 -27.4561 -11389.5 185.315 131.486 201.758 -13718 GPRESSURE: 2424900 142.386 -3.35764 142.559 118.025 689.504 186.993 219.386 129.053 -1431.06 PRESSAVG: 2424900 571.946 -29.3225 14.2694 -29.3225 702.294 59.601 30.5871 71.3387 -1197.24 GPRESSAVG: 2424900 571.374 -26.3157 28.8607 -27.7652 711.665 63.68 24.6583 70.4958 -1208.67 ENERGY: 2424900 6364.3957 12188.5174 5013.4706 255.4993 -113502.2296 1053.8876 2.0205 0.0000 35154.1840 -53470.2544 307.9991 -88624.4384 -53289.3817 308.2012 -12334.3464 -199.7237 455050.4517 25.6658 24.7883 SMD 2425000 -18.2286 -5.57231 -18.2093 0 0 -230.216 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2425000 -12166.5 -38.9439 -341.005 -38.9439 -11597.4 427.377 -341.417 439.915 -14257.8 GPRESSURE: 2425000 332.117 177.214 -226.51 60.8153 691.417 356.605 -113.494 468.027 -1836.78 PRESSAVG: 2425000 565.205 149.236 48.7528 149.236 714.635 1.55767 56.1097 16.1188 -1331.94 GPRESSAVG: 2425000 570.383 135.551 55.9832 153.586 718.607 3.35477 75.6205 13.6987 -1332.21 TIMING: 2425000 CPU: 26739.9, 0.0229049/step Wall: 26739.9, 0.0229049/step, 30.7562 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2425000 6403.4894 12116.0953 4994.4174 250.8559 -113687.1110 1237.6288 1.1762 0.0000 35168.1338 -53515.3142 308.1213 -88683.4480 -53331.9882 307.4357 -12673.8918 -271.0826 455757.0724 -17.3660 -14.4067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2425000 WRITING COORDINATES TO DCD FILE AT STEP 2425000 WRITING COORDINATES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART VELOCITIES SMD 2425100 -18.5202 -5.53352 -18.644 0 0 -79.5401 PRESSURE: 2425100 -11830.1 375.696 288.473 375.696 -11423.2 117.054 281.742 123.954 -13622.5 GPRESSURE: 2425100 569.903 70.0665 226.748 326.433 664.595 8.54864 -65.3745 178.36 -1392.97 PRESSAVG: 2425100 654.245 39.5154 36.9352 39.5154 633.341 35.301 34.1102 44.5924 -1227.09 GPRESSAVG: 2425100 648.772 40.6615 33.0912 46.3013 627.657 37.8177 17.2701 46.9502 -1221.18 ENERGY: 2425100 6398.8553 12119.8072 4965.7701 246.3633 -113574.5809 1384.3089 0.9732 0.0000 35018.5257 -53439.9772 306.8105 -88458.5029 -53258.6181 308.0524 -12291.9282 -52.8245 455521.1664 20.1666 18.4162 SMD 2425200 -18.5459 -5.4547 -18.9042 0 -0 10.5066 PRESSURE: 2425200 -11804.5 -45.1715 43.6058 -45.1715 -11726.6 210.203 45.2557 207.003 -13767.1 GPRESSURE: 2425200 607.607 -160.572 -23.641 234.715 680.379 55.0423 75.1526 246.865 -1566.2 PRESSAVG: 2425200 658.327 54.1152 43.5998 54.1152 537.907 49.9069 46.696 51.7968 -1249.29 GPRESSAVG: 2425200 665.8 56.4457 42.6657 54.3062 534.021 47.486 38.9398 50.9519 -1254.53 ENERGY: 2425200 6417.0753 12295.9257 4981.7398 245.4200 -113717.0072 1400.6740 0.4593 0.0000 34956.9470 -53418.7662 306.2710 -88375.7131 -53231.7906 308.1546 -12432.7552 -92.7395 456051.3137 -17.6865 -18.2365 SMD 2425300 -18.4136 -5.47987 -18.9149 0 -0 13.859 PRESSURE: 2425300 -11683.5 27.7898 -137.955 27.7898 -11336.7 435.85 -131.299 440.457 -13183.5 GPRESSURE: 2425300 795.858 -44.474 10.3706 7.40201 750.318 173.198 -146.4 284.46 -982.011 PRESSAVG: 2425300 625.561 18.6172 -60.3048 18.6172 565.856 51.739 -57.8602 55.6765 -1211.33 GPRESSAVG: 2425300 614.653 9.27322 -61.8458 25.5075 564.341 53.4084 -42.7463 44.6741 -1204.26 ENERGY: 2425300 6409.4509 12123.4774 5004.0694 256.2063 -113692.8658 1451.9504 0.7215 0.0000 34979.1935 -53467.7965 306.4659 -88446.9900 -53283.8751 307.7131 -12067.8834 188.0551 455107.5087 -6.6377 -8.4233 SMD 2425400 -18.5887 -5.63749 -18.3441 0 0 -184.781 PRESSURE: 2425400 -11680.4 -116.106 -35.2243 -116.106 -11434.6 350.239 -27.451 358.418 -13608.1 GPRESSURE: 2425400 639.971 -170.713 -63.7334 -27.1574 289.084 54.1003 -66.9413 146.873 -1517.12 PRESSAVG: 2425400 614.061 -82.8656 -48.4529 -82.8656 422.548 -45.9104 -38.2738 -42.3862 -1114.68 GPRESSAVG: 2425400 617.842 -84.1262 -43.0243 -101.919 428.759 -37.6394 -44.5615 -27.7754 -1128.8 ENERGY: 2425400 6336.8955 12091.1591 5045.7999 248.6165 -113360.8153 1207.1574 1.2633 0.0000 34982.9311 -53446.9925 306.4987 -88429.9235 -53268.2263 307.6536 -12241.0047 -196.0224 455802.1795 -26.0233 -27.4000 SMD 2425500 -18.5086 -5.61937 -18.4868 0 0 -135.54 PRESSURE: 2425500 -11173.1 -191.198 38.0304 -191.198 -11136.9 118.907 38.5133 123.487 -13268.6 GPRESSURE: 2425500 892.492 20.4267 -33.0987 -146.388 788.607 -34.2489 -129.655 -148.356 -1049.1 PRESSAVG: 2425500 674.93 -18.8152 69.8696 -18.8152 538.022 15.0282 75.1748 19.1088 -1221.81 GPRESSAVG: 2425500 666.672 -10.1096 67.193 -15.9842 538.539 10.6739 79.3131 20.6602 -1208.44 ENERGY: 2425500 6306.2583 12123.9422 5008.7789 248.8678 -113696.7127 1392.2599 0.5431 0.0000 35259.0840 -53356.9784 308.9182 -88616.0624 -53171.6328 307.6168 -11859.5343 210.6673 455566.1980 -2.9527 -1.0773 SMD 2425600 -18.4283 -5.64908 -19.0157 0 -0 47.8364 PRESSURE: 2425600 -11700.4 193.146 9.72667 193.146 -11603.2 100.565 13.0784 106.096 -13715.1 GPRESSURE: 2425600 445.486 153.17 -33.3993 118.619 691.398 119.343 -47.6556 144.774 -1448.32 PRESSAVG: 2425600 774.567 -5.76538 43.9358 -5.76538 505.353 -0.445308 48.0402 5.76877 -1291.81 GPRESSAVG: 2425600 779.643 -15.4376 50.3011 0.470334 516.632 -1.68909 41.4472 2.72296 -1294.8 ENERGY: 2425600 6388.7230 12146.0247 5002.3673 232.6980 -113504.4119 1343.4858 0.3920 0.0000 35080.1348 -53310.5862 307.3503 -88390.7210 -53127.4736 307.8465 -12339.5453 -103.8126 457400.5105 -3.9646 0.4921 SMD 2425700 -17.9985 -5.62334 -19.11 0 -0 80.2484 PRESSURE: 2425700 -11322.3 274.581 108.687 274.581 -12230.2 -126.495 116.206 -123.302 -13374.3 GPRESSURE: 2425700 741.771 182.823 72.2402 63.4142 361.647 -89.793 190.611 132.596 -1108.9 PRESSAVG: 2425700 710.511 85.7654 -28.7752 85.7654 537.117 3.79414 -22.9716 5.39846 -1317.49 GPRESSAVG: 2425700 706.932 106.03 -42.2699 90.4518 532.328 -1.40493 -18.8022 10.9886 -1316.76 ENERGY: 2425700 6514.6453 12222.1943 4941.5396 262.8351 -113635.5076 1360.4548 0.7857 0.0000 35084.0412 -53249.0116 307.3845 -88333.0528 -53062.6196 307.8695 -12308.9377 -1.8287 456638.7788 -23.2885 -25.8329 SMD 2425800 -17.8667 -5.64107 -18.8182 0 0 -21.4785 PRESSURE: 2425800 -11665 224.015 325.114 224.015 -12478.5 -157.326 330.396 -161.557 -13634.4 GPRESSURE: 2425800 610.246 -11.4499 258.37 95.7014 224.565 -173.882 98.01 -262.504 -1304.47 PRESSAVG: 2425800 801.98 83.8832 9.41979 83.8832 512.588 -44.6401 15.3075 -48.5096 -1202.52 GPRESSAVG: 2425800 801.954 74.3602 14.1731 80.9378 500.787 -33.5958 8.8058 -47.9301 -1197.23 ENERGY: 2425800 6455.5944 12249.6859 5008.2289 236.8177 -113360.7049 1132.7402 0.3848 0.0000 34986.8705 -53290.3826 306.5332 -88277.2531 -53108.5594 309.1152 -12592.6526 -156.5534 457044.0216 37.3508 35.1714 SMD 2425900 -18.1258 -5.57082 -18.6836 0 0 -68.5783 PRESSURE: 2425900 -11792.9 155.801 339.6 155.801 -12108.9 381.891 352.958 371.524 -13679.6 GPRESSURE: 2425900 468.095 148.333 197.737 206.277 385.465 302.522 212.269 143.029 -1363.52 PRESSAVG: 2425900 750.289 93.5447 19.8543 93.5447 441.067 -4.63321 26.0226 -10.0092 -1191.82 GPRESSAVG: 2425900 753.157 98.8006 19.6719 90.1512 444.738 -9.81038 22.2212 -16.3908 -1194.49 ENERGY: 2425900 6470.0972 12268.1540 4989.6773 245.4579 -113426.2211 1054.7245 1.0636 0.0000 35241.4071 -53155.6395 308.7633 -88397.0466 -52973.9309 308.5550 -12527.1527 -169.9862 455535.1535 -0.1544 1.1359 SMD 2426000 -18.4006 -5.5926 -18.8942 0 -0 4.23858 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2426000 -11446.2 -102.087 595.423 -102.087 -11915.5 180.336 604.855 174.917 -13298.6 GPRESSURE: 2426000 500.47 -231.52 398.613 -212.951 301.851 69.6753 378.964 -9.12161 -1082.16 PRESSAVG: 2426000 698.346 37.4673 20.7764 37.4673 487.449 90.6752 31.8063 80.612 -1235.46 GPRESSAVG: 2426000 692.299 34.212 18.9644 33.7548 487.366 86.8133 39.2635 77.5679 -1240.75 TIMING: 2426000 CPU: 26762.7, 0.0227805/step Wall: 26762.7, 0.0227805/step, 30.5828 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2426000 6526.1095 12265.9148 4970.5513 249.2381 -113610.5824 1365.9780 1.0783 0.0000 35052.3039 -53179.4085 307.1065 -88231.7124 -52999.5001 308.7407 -12220.0857 -93.2791 455386.3748 -16.5559 -20.3619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2426000 WRITING COORDINATES TO DCD FILE AT STEP 2426000 WRITING COORDINATES TO RESTART FILE AT STEP 2426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2426000 FINISHED WRITING RESTART VELOCITIES SMD 2426100 -18.5032 -5.58941 -18.5785 0 0 -105.791 PRESSURE: 2426100 -10881.8 212.302 163.689 212.302 -11545.5 44.228 175.032 48.7643 -13390.1 GPRESSURE: 2426100 977.722 123.299 205.25 -126.856 609.094 -56.7917 -17.6257 -69.6411 -1057.38 PRESSAVG: 2426100 699.983 -62.9841 44.4947 -62.9841 579.394 -33.4239 56.9205 -35.4267 -1261.96 GPRESSAVG: 2426100 707.625 -60.0807 41.8903 -60.1698 578.387 -26.7217 61.5829 -21.1001 -1261.24 ENERGY: 2426100 6392.6825 12286.6789 5056.7719 238.9254 -113527.9160 1371.2460 1.1183 0.0000 34919.4113 -53261.0817 305.9422 -88180.4930 -53077.3966 308.5635 -11939.1289 176.4795 455918.7208 5.8056 8.2582 SMD 2426200 -18.313 -5.51348 -18.6007 0 0 -98.4161 PRESSURE: 2426200 -10810.2 -222.938 -166.665 -222.938 -11548.4 6.77739 -158.161 16.2663 -13572.6 GPRESSURE: 2426200 967.051 -61.7656 -210.919 46.8968 609.331 36.8038 -150.995 -1.08075 -1344.81 PRESSAVG: 2426200 608.947 -45.402 87.5966 -45.402 568.926 -15.3367 97.5442 -6.31369 -1267.42 GPRESSAVG: 2426200 610.77 -50.237 98.0252 -37.7398 564.513 -6.68514 87.728 -21.253 -1261.61 ENERGY: 2426200 6341.8085 12190.2221 5014.8734 258.4234 -113560.1376 1296.6367 0.7689 0.0000 35175.0893 -53282.3154 308.1823 -88457.4047 -53097.2360 308.2100 -11977.0576 77.1896 454777.2014 -29.8502 -28.7773 SMD 2426300 -18.187 -5.18277 -19.1087 0 -0 77.7041 PRESSURE: 2426300 -11475.5 -177.016 28.8821 -177.016 -11919.3 115.731 33.3983 124.76 -13332.2 GPRESSURE: 2426300 745.267 -149.636 -105.715 -42.696 407.576 226.612 -25.6808 53.5798 -1175.09 PRESSAVG: 2426300 747.241 -72.2706 -59.713 -72.2706 598.287 74.5169 -53.6525 84.3703 -1328.47 GPRESSAVG: 2426300 752.236 -72.2245 -61.778 -69.3522 595.404 57.4596 -47.8581 76.7876 -1333.15 ENERGY: 2426300 6451.2022 12121.4303 5009.0565 246.4236 -113618.3207 1261.9737 0.8531 0.0000 35317.8870 -53209.4943 309.4334 -88527.3813 -53017.1863 309.1209 -12242.3517 -7.4141 455096.9249 5.6875 4.8302 SMD 2426400 -18.3172 -4.99515 -19.4895 0 -0 209.667 PRESSURE: 2426400 -11540.7 242.889 90.4081 242.889 -11730 356.251 106.784 355.173 -13663.6 GPRESSURE: 2426400 742.571 267.986 6.60083 171.846 619.237 451.508 -262.716 481.679 -1266.5 PRESSAVG: 2426400 662.523 -19.6544 -11.2373 -19.6544 487.635 53.3158 1.19499 58.9712 -1124.16 GPRESSAVG: 2426400 656.921 -9.19611 -12.8805 -36.4329 501.713 61.5844 -10.0653 72.4083 -1123.68 ENERGY: 2426400 6306.9248 12129.7471 4991.7974 257.7042 -113791.9886 1419.6978 1.1221 0.0000 35397.3426 -53287.6526 310.1295 -88684.9952 -53097.0971 308.6816 -12311.4092 31.7689 454587.0625 8.6668 11.6525 SMD 2426500 -18.117 -5.37116 -19.1156 0 -0 79.4074 PRESSURE: 2426500 -12044.3 -16.1113 -43.4468 -16.1113 -11555.8 233.738 -32.3426 242.151 -13449.6 GPRESSURE: 2426500 55.8245 -17.315 -14.7138 -74.1696 453.054 74.6592 -65.129 158.997 -1151.79 PRESSAVG: 2426500 767.879 -5.85451 63.3267 -5.85451 511.411 -60.9747 77.2906 -60.4158 -1307.53 GPRESSAVG: 2426500 766.504 -17.0956 66.7622 -3.66307 505.042 -60.6024 78.0916 -59.3542 -1300.91 ENERGY: 2426500 6406.6642 12336.3487 5015.8437 228.8677 -113589.8851 1166.5352 1.4044 0.0000 35201.7235 -53232.4976 308.4156 -88434.2211 -53045.3465 308.7542 -12349.9168 -214.3042 455678.1801 -9.4145 -9.7888 SMD 2426600 -17.676 -5.41459 -18.7009 0 0 -64.9913 PRESSURE: 2426600 -11784.7 413.965 5.01102 413.965 -12015.8 24.2461 24.3709 40.2183 -13787.8 GPRESSURE: 2426600 241.494 210.054 -76.1219 83.4531 216.821 -2.68963 43.4212 -89.5574 -1659.44 PRESSAVG: 2426600 609.413 -61.5773 33.7668 -61.5773 695.955 14.0713 47.0286 23.0197 -1306.67 GPRESSAVG: 2426600 613.383 -56.0546 26.1999 -70.5022 694.927 2.9438 64.6312 15.3705 -1320.66 ENERGY: 2426600 6432.7935 12111.3465 5014.4161 252.0325 -113240.0442 1066.0918 1.8582 0.0000 35120.7338 -53240.7718 307.7060 -88361.5056 -53056.7765 308.6123 -12529.4494 -400.3753 455733.1489 -0.4351 -4.1165 SMD 2426700 -17.7457 -5.53122 -18.8364 0 0 -18.275 PRESSURE: 2426700 -11212.4 74.2878 191.533 74.2878 -11149.3 93.33 209.605 96.0363 -13224.7 GPRESSURE: 2426700 713.254 3.79481 67.6501 -70.3074 1033.89 -193.345 72.1329 -173.556 -931.809 PRESSAVG: 2426700 665.608 7.10188 -16.1579 7.10188 602.171 151.243 0.808433 165.279 -1375.97 GPRESSAVG: 2426700 658.539 -0.646764 -14.402 21.2067 600.241 157.912 -10.9379 158.549 -1372.39 ENERGY: 2426700 6357.6165 12208.9382 4996.2555 240.9509 -113345.8559 1166.6480 1.3192 0.0000 35200.7617 -53173.3659 308.4072 -88374.1276 -52982.8951 308.8444 -11862.1436 271.7794 455153.7509 -36.0630 -37.8704 SMD 2426800 -18.1297 -5.66477 -19.0866 0 -0 68.3024 PRESSURE: 2426800 -11259.8 -71.2151 155.532 -71.2151 -11764.3 382.07 171.799 388.151 -13209.1 GPRESSURE: 2426800 573.134 -157.911 54.5154 -117.165 319.872 314.475 314.925 148.654 -1109.87 PRESSAVG: 2426800 622.696 8.27021 13.3357 8.27021 623.861 56.1562 29.6422 60.016 -1342.52 GPRESSAVG: 2426800 629.214 10.9881 10.459 13.1312 621.223 54.605 30.9728 70.7041 -1342.72 ENERGY: 2426800 6355.4020 12305.9761 5031.7303 257.7716 -113634.3078 1251.2695 1.6950 0.0000 35184.9005 -53245.5628 308.2682 -88430.4633 -53055.0344 309.1138 -12077.7657 -72.2882 455638.4651 -31.9894 -30.7614 SMD 2426900 -18.5891 -5.54366 -19.36 0 -0 162.926 PRESSURE: 2426900 -11581.1 181.755 -132.035 181.755 -11452.5 270.757 -119.087 278.691 -13664.3 GPRESSURE: 2426900 389.438 81.3317 -143.19 -36.8341 735.742 170.878 -104.894 9.68522 -1232.19 PRESSAVG: 2426900 686.511 -3.54761 3.72206 -3.54761 666.181 83.282 19.2782 91.2119 -1333.64 GPRESSAVG: 2426900 691.665 -11.1963 5.96442 -20.4572 673.36 88.8272 32.5955 84.4203 -1335.21 ENERGY: 2426900 6464.5116 12240.5878 5029.7635 266.8191 -113667.1953 1152.2800 2.1752 0.0000 35352.0692 -53158.9889 309.7328 -88511.0582 -52972.1567 309.0641 -12232.6467 -35.6697 455119.9027 6.3507 9.9375 SMD 2427000 -18.5063 -5.63144 -19.5219 0 -0 218.837 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2427000 -11595 -136.864 229.169 -136.864 -11764.4 295.961 245.479 297.207 -14166 GPRESSURE: 2427000 450.598 -135.813 16.841 58.9714 425.869 190.034 -17.1455 121.842 -1798.61 PRESSAVG: 2427000 590.92 23.3738 68.0995 23.3738 603.23 7.73169 85.7366 8.16786 -1223.48 GPRESSAVG: 2427000 587.279 31.3312 68.6027 31.8715 608.97 0.444241 73.8538 14.5923 -1219.97 TIMING: 2427000 CPU: 26785.5, 0.0228425/step Wall: 26785.5, 0.0228425/step, 30.6596 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2427000 6379.5833 12203.3815 4984.7984 270.9964 -113479.0789 1150.6333 2.1075 0.0000 35334.7066 -53152.8720 309.5807 -88487.5786 -52961.6723 309.5584 -12508.4521 -307.3816 456081.4381 -9.7766 -7.9073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2427000 WRITING COORDINATES TO DCD FILE AT STEP 2427000 WRITING COORDINATES TO RESTART FILE AT STEP 2427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2427000 FINISHED WRITING RESTART VELOCITIES SMD 2427100 -17.7346 -5.80623 -19.4162 0 -0 181.743 PRESSURE: 2427100 -11809.2 -266.631 -20.9907 -266.631 -11870.8 188.598 -8.91842 191.693 -13353.9 GPRESSURE: 2427100 687.562 -178.828 87.4604 -58.658 610.355 26.8832 34.5588 -124.257 -969.707 PRESSAVG: 2427100 631.603 20.0236 -110.172 20.0236 494.548 121.272 -95.2805 122.867 -1185.87 GPRESSAVG: 2427100 633.017 22.7946 -111.341 22.1919 492.872 128.878 -85.7127 123.509 -1186.01 ENERGY: 2427100 6391.8475 12254.0662 5051.0969 254.6194 -113582.6175 1333.9967 1.3099 0.0000 35172.3304 -53123.3506 308.1581 -88295.6810 -52930.8250 309.1195 -12344.6639 109.4035 455775.2922 -19.9079 -20.0394 SMD 2427200 -17.0884 -6.21082 -18.8281 0 0 -22.8796 PRESSURE: 2427200 -12048.2 109.036 -92.8937 109.036 -11762.6 -94.0609 -78.0548 -84.6969 -14084.6 GPRESSURE: 2427200 438.807 59.5318 -36.1456 14.7306 526.934 -195.001 21.5685 -286.529 -1724.65 PRESSAVG: 2427200 595.9 19.7049 58.3166 19.7049 661.869 -10.073 71.3792 -6.01059 -1303.23 GPRESSAVG: 2427200 596.891 14.0489 73.5497 14.5403 647.182 -7.85522 60.2307 -5.85795 -1305.52 ENERGY: 2427200 6450.5936 12282.4606 4958.3449 262.5100 -113426.2879 1036.3343 1.3300 0.0000 35248.8051 -53185.9093 308.8281 -88434.7145 -53005.6063 309.4042 -12631.7729 -252.9713 455480.8595 -15.1554 -20.4835 LDB: ============= START OF LOAD BALANCING ============== 26797.7 LDB: ============== END OF LOAD BALANCING =============== 26797.7 SMD 2427300 -16.5772 -6.25767 -18.6891 0 0 -71.5326 PRESSURE: 2427300 -11614.4 45.9635 206.808 45.9635 -11711.7 166.688 215.051 180.496 -12531.2 GPRESSURE: 2427300 483.892 10.76 236.971 147.218 408.512 6.53675 62.2795 53.0041 -897.425 PRESSAVG: 2427300 614.245 40.0227 35.135 40.0227 670.604 111.754 47.2114 124.051 -1248.51 GPRESSAVG: 2427300 610.422 45.7085 16.1745 41.6702 678.267 105.899 56.4163 131.018 -1247.06 ENERGY: 2427300 6413.9041 12236.6526 4972.7746 241.2316 -113203.3732 1033.7875 1.0471 0.0000 35104.4793 -53199.4965 307.5636 -88303.9758 -53013.3215 308.9903 -11952.4247 -1.6736 454849.4072 12.1134 13.8752 LDB: ============= START OF LOAD BALANCING ============== 26800 LDB: TIME 26800 LOAD: AVG 1.51169 MAX 1.537 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22977 LDB: TIME 26800 LOAD: AVG 1.51169 MAX 1.537 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22977 LDB: ============== END OF LOAD BALANCING =============== 26800 SMD 2427400 -16.7529 -6.16824 -18.5506 0 0 -119.995 PRESSURE: 2427400 -11218.7 138.922 -339.744 138.922 -11417.4 242.737 -325.904 265.524 -12751.3 GPRESSURE: 2427400 973.607 177.164 -78.6626 226.67 954.729 96.8128 -252.877 205.693 -810.103 PRESSAVG: 2427400 665.485 -0.188701 42.0076 -0.188701 536.962 76.0059 53.3264 94.3302 -1225.75 GPRESSAVG: 2427400 658.126 7.84885 44.7746 1.77868 547.484 69.8821 41.3902 91.0386 -1227.87 ENERGY: 2427400 6413.0879 12336.9947 4952.3946 234.6792 -113522.5270 1185.7879 1.7007 0.0000 35160.0937 -53237.7884 308.0509 -88397.8821 -53049.6660 308.4101 -11795.7975 372.7444 454496.1981 -7.7671 -7.4192 SMD 2427500 -17.6429 -6.08891 -19.2235 0 -0 113.437 PRESSURE: 2427500 -12431.7 1.18684 108.469 1.18684 -11982.1 48.0307 120.712 61.0912 -14054.5 GPRESSURE: 2427500 117.223 5.10598 3.81629 -32.2055 194.395 103.268 51.407 290.061 -1833.74 PRESSAVG: 2427500 726.655 11.6602 72.3179 11.6602 590.729 101.001 84.5757 119.761 -1280.95 GPRESSAVG: 2427500 736.861 -2.06494 71.0935 14.0884 582.504 111.96 90.8482 122.225 -1283.87 ENERGY: 2427500 6487.6926 12249.7528 5045.1258 244.7975 -113731.4559 1199.9986 1.1493 0.0000 35251.8835 -53251.0557 308.8551 -88502.9392 -53064.3291 308.6087 -12822.7531 -507.3745 455472.1139 12.1459 11.8310 SMD 2427600 -18.4702 -6.24312 -19.2105 0 -0 108.57 PRESSURE: 2427600 -11431.5 -232.232 -107.504 -232.232 -11223 21.7667 -98.4396 37.7896 -13637.3 GPRESSURE: 2427600 799.877 -153.071 -129.782 -182.084 788.221 91.0655 -17.2233 -46.1 -1300.82 PRESSAVG: 2427600 629.541 38.5405 25.2004 38.5405 630.837 75.6116 35.0239 88.766 -1265.21 GPRESSAVG: 2427600 629.078 49.9927 26.6339 26.5572 629.497 76.5344 37.3034 84.2415 -1259.41 ENERGY: 2427600 6327.5435 12177.0197 4971.2808 249.3778 -113773.1413 1304.6343 1.4396 0.0000 35439.3006 -53302.5450 310.4971 -88741.8456 -53113.1713 308.9256 -12097.2306 95.7588 454534.8165 -1.6091 -0.2790 SMD 2427700 -18.6794 -5.42615 -19.5566 0 -0 228.461 PRESSURE: 2427700 -11520.8 60.3721 226.041 60.3721 -11188.8 -179.87 269.46 -187.859 -13505.9 GPRESSURE: 2427700 989.229 48.6076 85.1918 57.0013 1112.06 -77.0954 22.0461 -194.9 -1059.81 PRESSAVG: 2427700 645.17 23.329 57.9479 23.329 691.97 26.9727 75.2227 33.4509 -1248.73 GPRESSAVG: 2427700 646.478 12.8119 60.1112 42.7937 693.536 17.4293 76.6367 35.6642 -1246.59 ENERGY: 2427700 6449.5894 12341.7519 5023.2170 231.4097 -114110.4150 1505.2533 1.3629 0.0000 35219.0502 -53338.7807 308.5674 -88557.8309 -53156.8936 309.2034 -12071.8582 347.1590 453918.8513 29.4696 31.1411 SMD 2427800 -17.7234 -5.48636 -19.2176 0 -0 110.32 PRESSURE: 2427800 -12194.5 152.009 118.203 152.009 -11716.2 -142.506 137.291 -141.839 -13743.1 GPRESSURE: 2427800 383.348 204.626 33.141 124.811 282.696 50.544 61.0387 47.8877 -1360.28 PRESSAVG: 2427800 600.77 56.7029 15.5953 56.7029 594.895 -26.9271 33.8507 -22.2054 -1176.7 GPRESSAVG: 2427800 604.187 51.5923 16.6132 49.9793 601.488 -20.5411 23.6636 -28.3086 -1181.27 ENERGY: 2427800 6407.2730 12341.3329 5039.4198 246.0826 -113832.3671 1180.0314 2.5564 0.0000 35261.9563 -53353.7144 308.9433 -88615.6708 -53165.8993 309.3455 -12551.2687 -231.4106 454334.9972 6.3225 8.1342 SMD 2427900 -18.1873 -5.90346 -19.4713 0 -0 198.106 PRESSURE: 2427900 -11968.8 -117.273 88.6045 -117.273 -11789.4 390.511 107.051 400.151 -12740.8 GPRESSURE: 2427900 826.439 -244.997 -204.631 57.5174 657.661 413.541 -100.458 349.488 -745.858 PRESSAVG: 2427900 581.014 -4.65696 5.52827 -4.65696 606.224 -20.2945 25.3557 -16.7813 -1219.64 GPRESSAVG: 2427900 581.95 -6.95443 7.14616 -2.02255 598.561 -29.3235 25.6823 -9.21958 -1219.76 ENERGY: 2427900 6378.4608 12289.8355 5023.2152 249.4184 -113863.8388 1337.8939 2.5657 0.0000 35052.7187 -53529.7307 307.1101 -88582.4494 -53336.4675 308.6206 -12166.3183 246.0806 454963.3198 -10.8011 -13.0814 SMD 2428000 -18.7152 -5.79636 -19.3399 0 -0 152.141 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2428000 -12198.5 445.805 383.844 445.805 -12227.7 214.898 397.762 228.12 -13347.3 GPRESSURE: 2428000 375.423 281.319 130.052 212.14 268.153 163.994 182.535 162.182 -1308.27 PRESSAVG: 2428000 475.145 -6.10641 103.848 -6.10641 578.847 -3.26836 120.014 11.0357 -1111.24 GPRESSAVG: 2428000 468.881 5.80772 102.638 -17.0521 577.563 3.21861 122.495 15.5419 -1111.68 TIMING: 2428000 CPU: 26808.5, 0.0230223/step Wall: 26808.5, 0.0230223/step, 30.8946 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2428000 6412.6900 12285.8777 5029.2847 254.5743 -113855.0547 1201.9063 1.5160 0.0000 35206.0614 -53463.1443 308.4536 -88669.2058 -53276.2550 307.7990 -12591.1668 -221.5644 453802.5097 -19.0810 -21.7450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2428000 WRITING COORDINATES TO DCD FILE AT STEP 2428000 WRITING COORDINATES TO RESTART FILE AT STEP 2428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2428000 FINISHED WRITING RESTART VELOCITIES SMD 2428100 -18.6069 -5.5823 -19.5529 0 -0 225.767 PRESSURE: 2428100 -11836.8 392.374 268.963 392.374 -11124.7 522.875 282.899 548.028 -12330.8 GPRESSURE: 2428100 684.405 306.302 177.22 132.381 1301.24 338.36 185.284 156.337 -404.661 PRESSAVG: 2428100 573.709 27.6367 109.258 27.6367 617.084 98.3557 122.647 119.365 -1149.25 GPRESSAVG: 2428100 579.521 27.1824 102.732 32.7403 612 92.0598 132.169 120.036 -1154.63 ENERGY: 2428100 6366.4988 12258.3514 5025.8527 232.8493 -113884.9912 1392.0398 2.2892 0.0000 35132.4026 -53474.7075 307.8083 -88607.1101 -53293.2859 309.4881 -11764.1086 526.9962 453879.5145 13.8484 12.2954 SMD 2428200 -18.312 -5.35643 -19.0318 0 -0 44.3861 PRESSURE: 2428200 -11824.4 172.846 249.9 172.846 -11502.4 -245.76 260.53 -217.323 -13570.2 GPRESSURE: 2428200 515.222 384.369 234.27 30.7546 769.321 -280.89 208.813 -228.482 -1145.67 PRESSAVG: 2428200 564.578 94.5401 196.232 94.5401 628.097 49.3281 206.173 75.3478 -1273.86 GPRESSAVG: 2428200 555.324 102.759 200.285 94.2423 631.664 59.9173 199.051 80.4395 -1268.08 ENERGY: 2428200 6401.2915 12206.3994 4931.1078 259.9185 -114276.6114 1602.6185 2.7301 0.0000 35433.1684 -53439.3772 310.4434 -88872.5455 -53248.2908 309.4882 -12298.9571 46.2904 453560.0011 -27.0608 -27.0298 SMD 2428300 -17.9998 -4.91293 -18.9591 0 -0 18.7951 PRESSURE: 2428300 -11850.9 235.418 589.21 235.418 -11459.2 -429.543 596.356 -407.761 -13163.1 GPRESSURE: 2428300 264.95 38.4901 332.258 200.331 695.751 -309.981 395.333 9.25685 -1257.03 PRESSAVG: 2428300 512.399 31.3553 181.601 31.3553 710.556 112.515 189.452 139.021 -1111.23 GPRESSAVG: 2428300 510.962 14.0927 194.158 36.706 710.541 105.682 190.601 125.669 -1121.15 ENERGY: 2428300 6360.5852 12385.3857 5079.3137 255.4780 -113964.5538 1356.5590 1.9855 0.0000 35103.1070 -53422.1395 307.5516 -88525.2465 -53235.8344 308.9698 -12157.7255 -98.7760 455300.3845 37.2420 33.4523 SMD 2428400 -18.0904 -5.03796 -19.1311 0 -0 78.1889 PRESSURE: 2428400 -12028.8 113.27 -276.261 113.27 -11890.7 -214.642 -272.316 -187.99 -13708.6 GPRESSURE: 2428400 303.522 7.63974 -135.663 -33.6212 358.924 9.36931 -93.2828 -98.9238 -1560.59 PRESSAVG: 2428400 543.254 -24.7571 89.9002 -24.7571 571.958 16.4402 93.9507 39.909 -1111.93 GPRESSAVG: 2428400 552.842 -18.8076 86.0398 -28.183 568.372 21.8171 97.9978 43.4172 -1105.27 ENERGY: 2428400 6444.5874 12321.6022 5016.2970 234.5636 -113659.3705 1170.6286 2.8234 0.0000 35140.1336 -53328.7347 307.8760 -88468.8683 -53141.5941 308.8364 -12542.7124 -299.3803 456271.7317 1.0955 5.3149 SMD 2428500 -18.0473 -4.90309 -18.8668 0 0 -13.9766 PRESSURE: 2428500 -11801.9 -84.2306 299.886 -84.2306 -11290.4 -179.867 302.882 -148.974 -12609.9 GPRESSURE: 2428500 737.918 148.362 373.03 230.741 1064.95 -152.9 147.478 116.607 -456.435 PRESSAVG: 2428500 526.658 21.0936 94.4309 21.0936 540.703 28.7119 107.784 49.8376 -1105.68 GPRESSAVG: 2428500 522.185 22.9412 84.9058 26.9534 535.823 25.4958 113.599 58.3259 -1093.31 ENERGY: 2428500 6413.6277 12257.2688 5028.8419 253.9399 -113887.6017 1407.4706 2.8062 0.0000 35243.0254 -53280.6214 308.7775 -88523.6468 -53094.3804 309.3908 -11900.7530 448.8099 454177.5968 -12.7713 -11.7664 SMD 2428600 -18.1387 -4.83821 -18.8479 0 0 -20.8616 PRESSURE: 2428600 -12041.8 151.176 45.5521 151.176 -11655.1 147.806 51.1931 160.614 -13592.8 GPRESSURE: 2428600 437.521 184.257 72.0533 211.499 494.024 97.9867 86.5856 111.962 -1309.9 PRESSAVG: 2428600 499.696 -48.6728 18.0265 -48.6728 467.819 -5.75008 21.905 13.9175 -1084.36 GPRESSAVG: 2428600 495.212 -35.7864 18.8177 -56.8822 478.134 -3.00541 10.0232 2.32232 -1093.88 ENERGY: 2428600 6410.8815 12235.5585 4968.8853 239.4411 -113513.1436 1134.2504 1.0304 0.0000 35200.0799 -53323.0166 308.4012 -88523.0965 -53132.2315 309.0652 -12429.8780 -126.1189 454897.4596 -38.9488 -40.1774 SMD 2428700 -18.0728 -4.66668 -19.0587 0 -0 52.0182 PRESSURE: 2428700 -11942.4 226.077 -23.3665 226.077 -11739.9 -144.953 -6.30653 -114.73 -13562.6 GPRESSURE: 2428700 531.087 116.017 41.7652 93.6869 228.321 157.513 116.815 175.853 -1493.08 PRESSAVG: 2428700 544.788 48.2413 2.6342 48.2413 651.151 33.2034 14.4276 57.5527 -1179.21 GPRESSAVG: 2428700 545.32 57.7223 1.62706 41.2396 645.872 33.6904 17.1346 67.6277 -1174.97 ENERGY: 2428700 6438.6612 12306.6308 4984.3357 234.4717 -113718.8164 1258.7592 2.9321 0.0000 35124.6812 -53368.3445 307.7406 -88493.0257 -53180.7384 308.5702 -12414.9653 -244.5563 454139.0479 5.5774 5.4073 SMD 2428800 -18.1549 -5.08101 -19.4272 0 -0 179.658 PRESSURE: 2428800 -11667.9 -72.3432 -152.824 -72.3432 -11020 37.3495 -140.489 59.367 -12889.9 GPRESSURE: 2428800 618.905 -86.5869 -95.9203 -114.662 1064.62 205.458 -80.2596 163.648 -893.963 PRESSAVG: 2428800 473.366 10.2425 1.18065 10.2425 698.249 135.079 18.0104 161.686 -1175.85 GPRESSAVG: 2428800 475.412 -14.7483 -0.889874 22.7453 695.061 127.259 33.4836 153.975 -1168.45 ENERGY: 2428800 6319.7012 12316.9928 5061.7293 253.3179 -113707.4412 1246.4963 1.9667 0.0000 35122.5724 -53384.6648 307.7221 -88507.2371 -53194.8971 308.3696 -11859.2569 263.1879 453595.3467 -1.4109 0.6750 SMD 2428900 -18.3604 -5.31239 -19.9059 0 -0 345.622 PRESSURE: 2428900 -11103.9 10.0102 -381.474 10.0102 -12225.8 -123.36 -377.289 -106.608 -13498.7 GPRESSURE: 2428900 970.35 -16.1179 -368.408 26.9603 369.211 112.186 -308.749 -26.0059 -1225.59 PRESSAVG: 2428900 580.7 59.4615 -23.325 59.4615 650.596 48.3871 -16.9315 68.5466 -1239.1 GPRESSAVG: 2428900 578.092 57.3936 -26.7726 51.6241 656.856 52.5908 -32.0763 82.5536 -1242.75 ENERGY: 2428900 6398.3230 12204.8689 5013.6431 256.0221 -113707.7608 1120.1211 1.1573 0.0000 35319.1753 -53394.4498 309.4446 -88713.6252 -53207.5944 308.9822 -12276.1137 37.9901 453297.5238 -2.5998 -2.5989 SMD 2429000 -18.5326 -5.49685 -19.7101 0 -0 277.26 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2429000 -11719.6 77.3568 395.186 77.3568 -11393.3 376.093 400.585 391.347 -13346.5 GPRESSURE: 2429000 608.343 12.1878 154.197 93.8178 928.196 250.82 369.639 197.95 -1017.57 PRESSAVG: 2429000 503.797 85.1848 1.20139 85.1848 708.824 -3.92399 6.74723 13.3746 -1138.55 GPRESSAVG: 2429000 506.041 92.4611 13.2783 91.8257 709.462 -9.49155 6.43957 4.2252 -1146.87 TIMING: 2429000 CPU: 26831.4, 0.0229146/step Wall: 26831.4, 0.0229146/step, 30.7438 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2429000 6414.2184 12175.2448 5039.1381 253.9156 -113505.0910 1099.4736 2.1267 0.0000 35083.8882 -53437.0856 307.3832 -88520.9738 -53247.2733 308.5870 -12153.1084 172.9882 454579.7909 24.6894 22.8780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2429000 WRITING COORDINATES TO DCD FILE AT STEP 2429000 WRITING COORDINATES TO RESTART FILE AT STEP 2429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2429000 FINISHED WRITING RESTART VELOCITIES SMD 2429100 -18.3287 -5.70148 -18.8467 0 0 -23.0409 PRESSURE: 2429100 -11501.5 165.027 -159.853 165.027 -11912.5 -104.358 -153.535 -98.0982 -13988.7 GPRESSURE: 2429100 690.533 -101.89 -221.851 -72.9009 555.68 -168.223 -69.0765 -334.831 -1384.93 PRESSAVG: 2429100 523.334 110.022 183.254 110.022 743.8 64.2963 191.051 71.3777 -1274.6 GPRESSAVG: 2429100 526.906 112.77 174.39 107.136 736.747 69.506 188.82 57.6545 -1269.8 ENERGY: 2429100 6431.7543 12189.4886 4952.0834 246.7169 -113704.5954 1194.4127 0.7029 0.0000 35275.1101 -53414.3265 309.0586 -88689.4366 -53226.9578 308.3723 -12467.5794 -46.2377 454941.6882 -2.4898 -2.0488 SMD 2429200 -18.1036 -5.42156 -18.1948 0 0 -249.841 PRESSURE: 2429200 -12527.6 427.962 150.287 427.962 -12203.9 74.6146 155.366 78.8767 -14369.6 GPRESSURE: 2429200 -118.296 299.072 -5.18662 151.318 360.656 -93.0593 88.0158 -24.2193 -1708.73 PRESSAVG: 2429200 647.933 71.3 75.0978 71.3 742.537 96.5272 83.3851 103.884 -1296.35 GPRESSAVG: 2429200 639.358 70.9976 70.7769 72.409 748.771 91.3387 87.5362 121.675 -1295.49 ENERGY: 2429200 6416.3133 12289.8340 5032.6538 247.0607 -113568.8899 1001.6825 0.7147 0.0000 35151.7825 -53428.8484 307.9781 -88580.6310 -53241.3275 308.8807 -13033.6855 -488.7903 454756.2748 31.3736 30.8813 SMD 2429300 -18.1002 -4.54828 -18.7381 0 0 -61.4595 PRESSURE: 2429300 -11536.8 440.204 88.8628 440.204 -11565.9 244.024 113.681 227.99 -13468.8 GPRESSURE: 2429300 826.154 225.565 -44.8148 394.611 859.712 378.138 154.509 101.263 -882.609 PRESSAVG: 2429300 495.47 46.4985 165.944 46.4985 690.53 -19.8189 171.75 -20.5736 -1221 GPRESSAVG: 2429300 500.971 33.6389 175.486 49.8667 689.016 0.290915 160.652 -29.7499 -1230.02 ENERGY: 2429300 6358.3535 12072.5648 5034.9546 251.8288 -113777.3649 1452.9196 1.1640 0.0000 35121.1912 -53484.3886 307.7100 -88605.5797 -53302.0442 308.0899 -12190.4833 267.7521 453093.0759 -11.6662 -13.3444 SMD 2429400 -17.8488 -4.61712 -19.2562 0 -0 118.188 PRESSURE: 2429400 -11934.7 107.174 314.082 107.174 -11429.3 142.693 320.328 142.429 -13510.8 GPRESSURE: 2429400 201.638 -20.5402 189.621 87.3306 440.263 -124.97 376.903 170.862 -1575.46 PRESSAVG: 2429400 644 70.8418 62.1629 70.8418 625.931 -22.8854 84.6102 -35.0642 -1311.51 GPRESSAVG: 2429400 640.783 82.4806 63.0104 65.607 622.038 -40.0668 102.071 -29.7916 -1311.96 ENERGY: 2429400 6385.0662 12182.0177 4998.0594 254.6528 -113615.5179 1056.4080 0.9689 0.0000 35300.4853 -53437.8597 309.2809 -88738.3449 -53256.1273 307.7095 -12291.5896 -311.1851 455157.0798 -13.8611 -16.3794 SMD 2429500 -17.6989 -4.99981 -19.3927 0 -0 165.241 PRESSURE: 2429500 -11521.6 -11.8596 180.902 -11.8596 -11709.9 117.993 183.62 110.387 -13610.6 GPRESSURE: 2429500 916.963 -47.3375 273.216 58.7256 314.815 184.863 186.598 37.2912 -1590.86 PRESSAVG: 2429500 618.227 -5.49888 67.5285 -5.49888 669.751 77.041 73.9582 73.0727 -1292.46 GPRESSAVG: 2429500 627.125 -5.18287 65.0793 10.4245 677.326 77.4218 64.8245 68.6352 -1296.99 ENERGY: 2429500 6407.3892 12282.1532 4954.1895 278.3276 -113714.8970 1292.3802 1.0723 0.0000 35152.1561 -53347.2288 307.9813 -88499.3849 -53161.4601 308.8848 -12280.7000 -119.6934 453811.9146 -1.4939 2.4857 SMD 2429600 -17.9841 -5.53153 -19.2604 0 -0 118.953 PRESSURE: 2429600 -12102.4 31.8231 -236.63 31.8231 -11532.3 200.829 -228.11 196.879 -13843.5 GPRESSURE: 2429600 648.424 57.6189 -174.441 82.3596 654.223 56.9918 -227.101 339.524 -1326.42 PRESSAVG: 2429600 691.019 -41.9637 73.6044 -41.9637 711.277 1.21333 80.9235 -4.98759 -1355.72 GPRESSAVG: 2429600 694.75 -40.0609 82.8935 -61.0353 706.805 -10.1711 78.7305 -1.22814 -1350.65 ENERGY: 2429600 6469.3170 12184.7504 4999.1046 254.6069 -113588.1971 1150.2298 2.0088 0.0000 35236.9812 -53291.1983 308.7245 -88528.1795 -53109.1627 309.1742 -12492.7430 -7.9240 454325.8604 15.5268 16.9689 SMD 2429700 -18.0245 -5.2579 -19.1793 0 -0 90.433 PRESSURE: 2429700 -11332.9 321.452 -1.61326 321.452 -11487.3 -340.287 5.68992 -346.478 -12936 GPRESSURE: 2429700 1144.44 270.357 99.2494 172 1033.71 -142.852 -108.483 -173.484 -794.111 PRESSAVG: 2429700 595.348 84.6929 46.7709 84.6929 693.152 -99.3505 55.6381 -107.067 -1321.18 GPRESSAVG: 2429700 577.158 76.1701 45.662 91.508 704.217 -72.4172 52.2163 -100.997 -1319.23 ENERGY: 2429700 6404.3195 12104.4088 5007.7701 235.4895 -113577.8624 1436.1052 2.1092 0.0000 35094.8031 -53292.8570 307.4788 -88387.6601 -53107.0967 308.6281 -11918.7461 461.3469 453898.3255 -10.8921 -12.6182 SMD 2429800 -17.7 -5.05832 -19.2297 0 -0 107.597 PRESSURE: 2429800 -12045.8 -215.836 293.321 -215.836 -12575 -181.069 299.689 -185.684 -13524.7 GPRESSURE: 2429800 254.382 -221.939 253.553 -51.6739 97.2703 -180.755 355.779 32.6584 -1547.7 PRESSAVG: 2429800 682.256 -31.343 98.5495 -31.343 608.571 -53.023 105.039 -56.0052 -1210.22 GPRESSAVG: 2429800 678.164 -18.6664 91.9505 -40.9973 602.067 -68.1781 106.849 -61.8461 -1206.88 ENERGY: 2429800 6505.4016 12172.6180 4983.5019 246.1042 -113174.0965 941.8294 1.1667 0.0000 35057.5827 -53265.8920 307.1527 -88323.4748 -53082.0641 308.4787 -12715.1735 -398.6814 455431.4819 26.8686 24.4520 SMD 2429900 -17.6789 -4.54892 -19.2849 0 -0 126.42 PRESSURE: 2429900 -11638.8 -114.386 45.6224 -114.386 -11601.1 -179.465 54.2758 -180.435 -13303.7 GPRESSURE: 2429900 534.064 212.86 46.5641 6.45396 995.418 -143.201 100.25 -243.511 -1200.96 PRESSAVG: 2429900 644.934 -55.3678 132.045 -55.3678 585.938 -49.004 139.161 -49.2183 -1301.87 GPRESSAVG: 2429900 648.717 -52.0139 124.51 -55.4433 585.062 -43.0194 153.233 -57.2977 -1299.76 ENERGY: 2429900 6249.4555 12304.9578 5010.7377 265.7402 -113298.5542 1219.7272 1.3991 0.0000 35057.6631 -53188.8737 307.1534 -88246.5368 -53000.0660 308.5949 -12181.2088 109.5075 454959.5878 -23.6658 -21.9932 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2430000 -17.8425 -4.39928 -19.5181 0 -0 207.074 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2430000 -11625.2 7.19509 156.03 7.19509 -11501.6 -126.865 169.085 -128.481 -13772.9 GPRESSURE: 2430000 471.965 137.119 142.277 -176.38 667.421 41.3749 275.209 47.8001 -1594.8 PRESSAVG: 2430000 577.058 47.1214 94.8639 47.1215 640.292 -34.3239 107.346 -35.7075 -1226.7 GPRESSAVG: 2430000 578.489 32.9033 109.724 51.6054 640.864 -32.6364 102.415 -34.9904 -1235.14 TIMING: 2430000 CPU: 26854.4, 0.0229651/step Wall: 26854.4, 0.0229651/step, 30.8051 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430000 6421.8275 12244.8513 4932.4159 260.8473 -113612.2340 1192.8186 1.5941 0.0000 35289.2331 -53268.6462 309.1823 -88557.8793 -53084.1962 308.9286 -12299.9223 -151.8047 454302.4261 -3.1168 -5.2610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2430000 WRITING COORDINATES TO DCD FILE AT STEP 2430000 WRITING COORDINATES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART VELOCITIES SMD 2430100 -17.9583 -4.74068 -19.5032 0 -0 201.547 PRESSURE: 2430100 -11609 99.0436 249.196 99.0436 -11728 -114.264 257.133 -100.694 -12892.5 GPRESSURE: 2430100 434.94 264.518 192.098 -24.4456 378.268 -124.636 229.695 -27.8808 -888.063 PRESSAVG: 2430100 610.242 -58.1489 133.648 -58.1489 713.433 37.23 144.378 41.0343 -1255.88 GPRESSAVG: 2430100 616.168 -52.3013 119.163 -65.7534 706.898 33.6738 144.625 43.2221 -1248.15 ENERGY: 2430100 6420.2431 12163.6808 4949.4450 250.7471 -113409.1490 1274.6398 1.3959 0.0000 35162.0697 -53186.9276 308.0682 -88348.9973 -52998.7049 308.6521 -12076.5164 -24.9517 454601.9436 22.5998 24.9723 SMD 2430200 -18.1525 -5.04883 -19.3539 0 -0 149.351 PRESSURE: 2430200 -11915.4 430.486 15.2357 430.486 -11598.1 -146.735 18.895 -135.705 -13466.4 GPRESSURE: 2430200 302.314 163.634 173.924 221.241 392.536 -379.487 108.96 -102.994 -1364.31 PRESSAVG: 2430200 475.947 81.1826 -25.6096 81.1826 660.243 -30.1884 -17.0745 -16.0833 -1195.61 GPRESSAVG: 2430200 481.096 73.1777 -19.577 80.7596 670.19 -40.4522 -18.9111 -8.75136 -1193.83 ENERGY: 2430200 6388.7990 12202.1306 4941.1525 247.7816 -113450.9281 1117.2481 0.4225 0.0000 35296.2242 -53257.1695 309.2436 -88553.3937 -53071.9664 309.1951 -12326.6188 -223.1550 454794.5924 -19.8072 -14.1829 SMD 2430300 -18.0269 -4.82217 -19.203 0 -0 96.5708 PRESSURE: 2430300 -11871.3 378.599 393.952 378.599 -11516.7 131.661 404.532 136.544 -12977.3 GPRESSURE: 2430300 691.202 -115.266 369.245 59.5225 921.965 121.055 343.128 -7.37778 -655.96 PRESSAVG: 2430300 414.746 -22.2349 118.377 -22.2349 668.544 -17.7401 125.068 -9.73683 -1210.59 GPRESSAVG: 2430300 408.564 -24.2272 120.015 -15.4605 670.569 -14.6569 124.623 -8.95109 -1209.11 ENERGY: 2430300 6415.4577 12190.5702 4973.0258 246.3177 -113678.9283 1432.9855 0.6614 0.0000 35169.7536 -53250.1564 308.1355 -88419.9100 -53064.8246 308.3670 -12121.7748 319.0689 454029.4133 -42.4319 -43.3266 SMD 2430400 -17.8474 -4.85212 -18.7165 0 0 -72.789 PRESSURE: 2430400 -12285.4 171.186 -155.523 171.186 -11193 169.826 -139.709 176.784 -13592 GPRESSURE: 2430400 573.042 -161.655 -64.1573 79.0241 1084.57 114.432 -201.897 64.0704 -1091.69 PRESSAVG: 2430400 466.059 -62.4784 40.8461 -62.4784 836.883 18.2723 55.5142 25.5393 -1228.03 GPRESSAVG: 2430400 456.981 -63.2531 35.5692 -53.7167 828.588 24.8187 67.5351 20.1772 -1225.83 ENERGY: 2430400 6358.5387 12238.9915 4976.7284 248.8600 -113578.5265 1351.1370 0.9943 0.0000 35218.8068 -53184.4698 308.5653 -88403.2766 -53000.1301 308.6110 -12356.8212 188.6403 454536.2299 24.9692 19.9145 SMD 2430500 -17.9105 -5.04099 -18.3989 0 0 -183.447 PRESSURE: 2430500 -11740.5 -56.0317 -65.4056 -56.0317 -11454.4 454.031 -49.4529 453.867 -13368.7 GPRESSURE: 2430500 643.945 -39.6022 -155.146 126.627 568.027 446.618 -27.3717 354.575 -1344.07 PRESSAVG: 2430500 505.602 35.4837 -61.9242 35.4837 790.725 116.738 -45.0793 118.37 -1269.79 GPRESSAVG: 2430500 505.534 42.5649 -53.4188 28.5793 782.866 112.19 -50.8528 122.284 -1270.79 ENERGY: 2430500 6370.0657 12240.9623 4918.9554 255.3582 -113283.2306 1158.0412 0.9371 0.0000 35207.0202 -53131.8905 308.4620 -88338.9107 -52940.8357 309.3335 -12187.8529 -44.0316 455119.0670 8.8467 5.8710 SMD 2430600 -17.9598 -5.16307 -18.9274 0 0 -0.198252 PRESSURE: 2430600 -11194.3 86.4089 -413.414 86.4089 -10594.5 329.515 -410.33 336.253 -13116.3 GPRESSURE: 2430600 915.263 136.088 -414.902 -86.723 1237.4 127.183 -322.032 124.32 -948.772 PRESSAVG: 2430600 620.39 16.4437 -112.49 16.4437 670.375 145.242 -103.641 147.699 -1232.69 GPRESSAVG: 2430600 618.346 18.9678 -116.446 17.2306 673.229 138.849 -99.5986 139.55 -1234.85 ENERGY: 2430600 6367.4957 12275.9807 4973.7439 255.0324 -113710.8690 1315.4548 0.8342 0.0000 35321.8929 -53200.4344 309.4685 -88522.3273 -53019.9065 309.8173 -11635.0362 401.2956 454744.1240 19.3580 18.9085 SMD 2430700 -18.0859 -4.53652 -19.5291 0 -0 208.481 PRESSURE: 2430700 -11230.4 48.2826 -67.5274 48.2826 -11324.7 -159.432 -36.8503 -173.03 -13778.7 GPRESSURE: 2430700 480.996 79.565 -124.946 59.3845 275.991 -12.1603 -10.4722 -17.2787 -1459.57 PRESSAVG: 2430700 579.659 -11.3037 -45.4935 -11.3037 835.301 -4.73976 -44.1347 3.27285 -1331.93 GPRESSAVG: 2430700 577.969 -18.9127 -34.1209 -6.64149 839.587 -6.32548 -64.1702 13.2999 -1331.44 ENERGY: 2430700 6376.2228 12289.1993 4977.3048 242.9004 -113444.6081 1259.5813 1.3144 0.0000 35182.1349 -53115.9501 308.2440 -88298.0849 -52935.1365 309.4349 -12111.2616 -234.1942 455236.9325 27.6762 28.7059 SMD 2430800 -17.9475 -5.13471 -18.9771 0 -0 16.3584 PRESSURE: 2430800 -11372.1 95.4253 -259.396 95.4253 -11074.5 -17.5907 -255.03 -24.012 -13473.1 GPRESSURE: 2430800 642.793 241.696 -84.5591 -59.3179 977.818 -54.2678 -79.6229 92.8207 -1248.41 PRESSAVG: 2430800 486.501 -11.1952 -52.7749 -11.1952 690.122 -51.8924 -41.1147 -56.7306 -1264.51 GPRESSAVG: 2430800 496.732 -11.6526 -61.9171 -21.0505 694.881 -39.1361 -13.9772 -54.3643 -1259.54 ENERGY: 2430800 6372.0445 12249.1873 4994.1962 237.2731 -113365.7456 1183.7479 1.7552 0.0000 35195.3898 -53132.1517 308.3601 -88327.5415 -52951.1130 309.9750 -11973.2423 124.0656 455867.6765 -29.2961 -22.6413 SMD 2430900 -18.2234 -5.68073 -18.4572 0 0 -164.584 PRESSURE: 2430900 -12137.4 -221.73 86.6911 -221.73 -12550.1 97.68 95.9865 79.7581 -14168 GPRESSURE: 2430900 117.851 -149.109 203.803 -145.441 -46.4476 -23.7141 -62.7801 74.5349 -1893.76 PRESSAVG: 2430900 666.769 -51.8987 23.8077 -51.8987 612.227 29.4547 32.1031 17.0763 -1160.4 GPRESSAVG: 2430900 666.855 -35.8543 28.983 -33.11 616.654 32.1194 15.8335 11.304 -1174.67 ENERGY: 2430900 6379.4788 12206.3980 4960.4564 258.6189 -113151.8877 867.8855 2.3093 0.0000 35324.9020 -53151.8389 309.4948 -88476.7408 -52964.8574 308.8816 -12951.8468 -607.4533 456361.1700 39.5316 36.2794 SMD 2431000 -18.4903 -5.27168 -18.4766 0 0 -158.216 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2431000 -11585.8 253.234 -106.912 253.234 -12129.4 209.254 -70.9956 186.157 -13518.4 GPRESSURE: 2431000 714.236 -78.7676 -11.0304 118.54 749.727 -38.5619 41.6026 130.794 -826.395 PRESSAVG: 2431000 521.417 -18.5342 -4.60454 -18.5342 673.274 118.465 13.2433 99.2743 -1160.26 GPRESSAVG: 2431000 522.691 -34.2305 -13.6879 -29.3788 663.716 112.658 22.5921 93.2067 -1153.76 TIMING: 2431000 CPU: 26877.2, 0.0228103/step Wall: 26877.2, 0.0228103/step, 30.5912 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2431000 6457.7462 12336.5761 4972.7943 247.2535 -113308.9460 1080.0632 1.4881 0.0000 35073.1372 -53139.8873 307.2890 -88213.0245 -52956.1403 308.6729 -12411.2244 212.5231 454955.4680 11.4760 10.8838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2431000 WRITING COORDINATES TO DCD FILE AT STEP 2431000 WRITING COORDINATES TO RESTART FILE AT STEP 2431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2431000 FINISHED WRITING RESTART VELOCITIES SMD 2431100 -18.1666 -5.12247 -18.6618 0 0 -94.2278 PRESSURE: 2431100 -11353.8 -56.6386 207.945 -56.6386 -11699.4 204.194 215.803 195.218 -13240.6 GPRESSURE: 2431100 903.675 -56.6718 304.386 -186.885 761.121 258.647 307.915 200.999 -1049.88 PRESSAVG: 2431100 572.67 -33.2979 -39.6078 -33.2979 579.877 117.887 -22.5479 102.205 -1168.47 GPRESSAVG: 2431100 562.092 -36.1226 -35.4972 -31.1432 577.664 116.213 -14.5163 97.845 -1179.26 ENERGY: 2431100 6353.9938 12404.0083 4955.2579 248.9744 -113407.4504 1053.8606 0.8418 0.0000 35344.0806 -53046.4330 309.6629 -88390.5136 -52868.3554 309.7230 -12097.9065 204.9729 454655.1026 -5.3073 -13.1669 SMD 2431200 -17.7533 -5.44999 -18.8477 0 0 -29.9818 PRESSURE: 2431200 -11814.6 -229.118 226.578 -229.118 -11059.7 446.019 231.135 446.801 -13475.7 GPRESSURE: 2431200 638.365 35.5126 131.917 -261.694 893.438 422.636 266.264 263.912 -1267.45 PRESSAVG: 2431200 612.032 -32.5323 12.7078 -32.5323 685.492 136.733 20.5351 133.858 -1382.48 GPRESSAVG: 2431200 616.051 -27.8202 14.0548 -41.2445 678.757 137.95 6.98566 135.783 -1375.57 ENERGY: 2431200 6383.2006 12217.4580 4998.3144 263.8000 -113427.9753 1389.3086 0.6220 0.0000 35130.5342 -53044.7375 307.7919 -88175.2717 -52862.0432 309.7439 -12116.6543 88.1183 455169.4587 -28.3199 -26.9212 LDB: ============= START OF LOAD BALANCING ============== 26889.4 LDB: ============== END OF LOAD BALANCING =============== 26889.4 SMD 2431300 -17.7087 -5.59203 -18.8455 0 0 -31.0766 PRESSURE: 2431300 -11567.9 -195.037 164.325 -195.037 -11703.6 395.094 160.861 400.327 -13272.9 GPRESSURE: 2431300 568.464 -14.4468 95.7946 -177.026 394.425 166.383 17.0363 137.499 -1358.45 PRESSAVG: 2431300 604.137 -78.5598 8.29894 -78.5598 674.876 123.809 8.9687 123.298 -1174.59 GPRESSAVG: 2431300 617.853 -72.5512 7.88672 -73.6895 675.794 119.508 10.5058 122.569 -1174.75 ENERGY: 2431300 6431.9678 12314.4387 4963.2835 247.4045 -113487.9334 1188.7103 1.0578 0.0000 35356.3019 -52984.7690 309.7699 -88341.0709 -52790.6729 309.2105 -12181.4852 -131.8544 455945.9766 34.8089 39.6319 LDB: ============= START OF LOAD BALANCING ============== 26891.7 LDB: TIME 26891.7 LOAD: AVG 1.50601 MAX 1.54822 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22381 LDB: TIME 26891.7 LOAD: AVG 1.50601 MAX 1.54822 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22381 LDB: ============== END OF LOAD BALANCING =============== 26891.7 SMD 2431400 -17.6286 -5.78158 -19.1047 0 -0 58.5932 PRESSURE: 2431400 -11298.2 -237.09 -95.5425 -237.09 -11029.8 106.008 -97.3373 111.987 -12548.6 GPRESSURE: 2431400 871.758 -268.092 -127.898 16.878 1264.9 -129.021 -27.558 38.1829 -521.192 PRESSAVG: 2431400 610.737 -5.2394 22.6928 -5.2394 516.84 150.013 19.5579 157.509 -1235.23 GPRESSAVG: 2431400 598.241 -11.9135 18.6965 -4.2972 528.404 151.449 26.1687 162.081 -1234.74 ENERGY: 2431400 6419.8359 12124.9942 4944.2890 272.9817 -113755.3300 1558.6817 0.8863 0.0000 35484.0415 -52949.6197 310.8891 -88433.6612 -52768.2210 310.4032 -11625.5335 538.4879 455205.3306 -35.8859 -36.0329 SMD 2431500 -17.7622 -5.44301 -18.8721 0 0 -22.546 PRESSURE: 2431500 -11402.5 -384.636 -160.596 -384.636 -11655.3 24.9445 -157.917 25.8163 -13012.1 GPRESSURE: 2431500 748.579 -65.8068 -110.075 -264.502 405.276 111.873 -31.2674 -6.30184 -906.869 PRESSAVG: 2431500 622.455 -30.5912 -58.5679 -30.5912 522.789 10.163 -57.217 14.3723 -1172.03 GPRESSAVG: 2431500 623.983 -22.6418 -51.7242 -31.277 514.67 11.7049 -72.2082 14.7305 -1170 ENERGY: 2431500 6319.8265 12307.0658 4938.5244 245.5881 -113225.1096 923.2402 0.5160 0.0000 35476.4856 -53013.8630 310.8229 -88490.3486 -52826.7541 310.1452 -12023.3206 82.3284 455711.8223 -8.9283 -10.4490 SMD 2431600 -18.3029 -5.23345 -18.5685 0 0 -128.351 PRESSURE: 2431600 -11591.5 -254.737 90.6921 -254.737 -11504.5 -173.072 99.7606 -177.62 -13007.9 GPRESSURE: 2431600 741.937 39.3204 50.1597 128.621 750.162 -83.2876 122.877 -328.829 -862.664 PRESSAVG: 2431600 678.094 -145.358 -157.976 -145.358 514.772 26.0127 -152.578 25.0294 -1224.23 GPRESSAVG: 2431600 686.003 -140.754 -162.169 -150.602 514.901 29.696 -148.347 25.1348 -1226.8 ENERGY: 2431600 6416.6010 12200.1390 4926.8735 249.5293 -113456.4183 1316.1941 0.4256 0.0000 35301.4628 -53045.1931 309.2895 -88346.6559 -52863.8974 309.8616 -12034.6264 209.8118 455004.7127 -10.4546 -8.6321 SMD 2431700 -18.1459 -4.97036 -18.5328 0 0 -141.113 PRESSURE: 2431700 -11876.4 -238.141 -74.1393 -238.141 -11890.6 -360.326 -56.2825 -367.392 -13426.1 GPRESSURE: 2431700 513.258 -131.561 -153.664 -94.6928 493.491 -262.326 19.9821 -236.846 -1325.95 PRESSAVG: 2431700 519.943 -0.900115 -193.817 -0.900115 563.286 11.3272 -164.93 -3.64678 -1091.34 GPRESSAVG: 2431700 510.153 -9.95291 -183.516 -8.90887 569.19 4.26428 -161.977 -9.06235 -1085.97 ENERGY: 2431700 6438.9964 12236.7550 5009.8837 238.6068 -113212.8406 967.5720 2.1168 0.0000 35227.0596 -53091.8502 308.6376 -88318.9098 -52903.0932 310.2863 -12397.7007 -106.4016 455569.7454 -2.7022 -2.2080 SMD 2431800 -18.3773 -5.1826 -18.9109 0 0 -10.1197 PRESSURE: 2431800 -11532 -67.2393 0.432946 -67.2393 -11893.8 -215.987 33.2676 -235.556 -12711.6 GPRESSURE: 2431800 1058.3 57.1472 -27.4521 90.3992 277.128 -96.7919 41.5446 -147.969 -792.633 PRESSAVG: 2431800 618.525 -5.44289 -67.9851 -5.44289 493.964 -76.814 -41.3369 -95.0181 -1077.78 GPRESSAVG: 2431800 612.392 -12.2905 -76.6748 3.39274 494.703 -74.8662 -45.9226 -98.5238 -1085.48 ENERGY: 2431800 6473.8755 12259.9232 5001.6632 245.1859 -113685.8262 1325.5703 1.7826 0.0000 35275.7878 -53102.0377 309.0645 -88377.8256 -52915.8073 309.6068 -12045.7840 180.9308 454782.9976 11.5684 7.2034 SMD 2431900 -18.349 -5.59583 -19.2424 0 -0 104.71 PRESSURE: 2431900 -11942.6 -36.2188 -149.569 -36.2188 -11381.4 74.4804 -138.04 61.6675 -13216.8 GPRESSURE: 2431900 311.934 51.7458 -212.303 -68.1014 517.094 -69.9979 113.158 -82.3881 -1154.22 PRESSAVG: 2431900 528.262 17.1388 -132.103 17.1388 663.365 35.6328 -115.769 27.5882 -1182.72 GPRESSAVG: 2431900 540.189 22.0085 -137.178 12.4563 662.279 32.811 -113.75 37.8522 -1177.73 ENERGY: 2431900 6373.3329 12197.7273 4990.2406 229.9651 -113538.8075 1241.6971 1.2109 0.0000 35312.8076 -53191.8259 309.3889 -88504.6335 -53012.4344 310.1792 -12180.2474 -108.3957 455882.5456 2.9675 8.2473 SMD 2432000 -18.3857 -5.38771 -19.3752 0 -0 150.504 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2432000 -11336.2 -237.036 -53.7316 -237.036 -11496.9 140.268 -38.2103 132.484 -12868.4 GPRESSURE: 2432000 661.379 -191.439 -121.058 -77.4932 621.267 22.5353 53.0831 37.4223 -773.168 PRESSAVG: 2432000 618.759 -113.308 8.2161 -113.308 448.288 123.471 18.0192 113.436 -1063.41 GPRESSAVG: 2432000 617.12 -119.042 10.5955 -104.173 451.835 118.566 19.6803 109.259 -1066.7 TIMING: 2432000 CPU: 26900.1, 0.0228986/step Wall: 26900.1, 0.0228986/step, 30.7032 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2432000 6292.6417 12109.7902 5029.0778 256.6623 -113598.8544 1392.2581 1.3638 0.0000 35356.5356 -53160.5250 309.7720 -88517.0606 -52974.3619 309.5733 -11900.4951 169.8260 455335.2925 1.2119 0.7529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2432000 WRITING COORDINATES TO DCD FILE AT STEP 2432000 WRITING COORDINATES TO RESTART FILE AT STEP 2432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2432000 FINISHED WRITING RESTART VELOCITIES SMD 2432100 -18.1798 -4.98612 -19.4706 0 -0 183.293 PRESSURE: 2432100 -11841.8 -365.148 16.9645 -365.148 -12025.9 32.4866 28.088 34.9613 -13624.4 GPRESSURE: 2432100 387.243 -316.061 109.785 -63.3722 373.89 130.31 -124.779 89.2908 -1479.06 PRESSAVG: 2432100 646.182 -122.422 4.83456 -122.422 537.437 48.6821 15.6313 40.6192 -1096.32 GPRESSAVG: 2432100 641.517 -114.691 10.0664 -116.648 538.944 52.6374 5.10124 47.8108 -1089.97 ENERGY: 2432100 6494.8977 12209.3698 5035.3546 268.8831 -113205.5756 1060.7043 0.6949 0.0000 35012.1801 -53123.4910 306.7549 -88135.6711 -52945.1262 309.4486 -12497.3516 -239.3103 455984.0356 29.0987 30.1651 SMD 2432200 -17.8128 -5.27938 -19.0854 0 -0 49.1371 PRESSURE: 2432200 -11689 -11.7363 -86.2016 -11.7363 -12018.3 -124.483 -83.7194 -125.852 -13084.6 GPRESSURE: 2432200 925.841 184.717 218.508 180.434 669.232 -32.5855 190.867 -313.963 -721.554 PRESSAVG: 2432200 534.09 -91.7974 -2.12581 -91.7974 511.29 5.68312 -1.0359 4.49203 -1090.67 GPRESSAVG: 2432200 534.014 -90.663 3.11467 -104.201 506.621 3.97961 -2.53534 0.613251 -1092.92 ENERGY: 2432200 6401.9655 12369.4359 4945.9014 256.2737 -113687.9451 1410.0175 0.4569 0.0000 35126.6842 -53177.2101 307.7582 -88303.8943 -53001.1344 309.6116 -12263.9852 291.1729 454654.2480 -15.0956 -17.4292 SMD 2432300 -17.9555 -5.42024 -18.8 0 0 -50.38 PRESSURE: 2432300 -11912.5 168.586 -143.679 168.586 -11733.7 -102.922 -135.925 -101.03 -14109.5 GPRESSURE: 2432300 439.963 137.173 -72.4073 65.49 370.183 -74.3385 -31.6375 -214.412 -1823.05 PRESSAVG: 2432300 613.49 4.72785 -75.3445 4.72785 586.581 -131.707 -69.9659 -128.76 -1124.36 GPRESSAVG: 2432300 616.674 7.32851 -80.4283 5.86515 584.529 -121.807 -61.7791 -125.346 -1126.37 ENERGY: 2432300 6367.7832 12276.4002 5014.1036 252.6372 -113342.3365 1027.2424 0.6094 0.0000 35298.4029 -53105.1576 309.2627 -88403.5605 -52918.2548 309.2837 -12585.2517 -337.6348 455761.2806 25.2378 24.9453 SMD 2432400 -18.5114 -5.29427 -18.6246 0 0 -111.638 PRESSURE: 2432400 -11396.9 344.86 158.695 344.86 -11130.5 433.238 206.806 424.525 -13028.9 GPRESSURE: 2432400 1053.69 203.033 50.2161 247.065 1223.44 188.218 60.1633 291.332 -769.72 PRESSAVG: 2432400 622.847 -52.3785 -111.209 -52.3785 572.131 -79.5093 -93.6422 -75.146 -1158.85 GPRESSAVG: 2432400 623.672 -61.1522 -105.274 -48.3839 567.514 -74.8834 -95.4826 -75.6715 -1155.08 ENERGY: 2432400 6307.7312 12158.2446 4997.5862 246.7285 -113583.4916 1424.6730 1.2327 0.0000 35329.6516 -53117.6439 309.5364 -88447.2955 -52931.4792 309.3359 -11852.0997 502.4705 453651.1764 12.0420 12.0366 SMD 2432500 -18.1387 -5.56497 -18.9061 0 0 -14.2202 PRESSURE: 2432500 -11009.2 341.415 38.6295 341.415 -11470.7 -9.68115 48.6411 -7.4688 -12558.4 GPRESSURE: 2432500 1144.57 348.221 135.288 147.59 826.726 -74.1227 29.3943 -126.276 -514.03 PRESSAVG: 2432500 553.932 66.1597 -124.926 66.1597 496.424 -86.9466 -105.688 -80.1673 -1081.63 GPRESSAVG: 2432500 544.553 69.4534 -132.644 68.2558 505.756 -92.1431 -108.2 -77.4771 -1087.7 ENERGY: 2432500 6324.1570 12281.4157 4978.6210 244.9587 -113489.5935 1277.7960 0.4435 0.0000 35343.2388 -53038.9627 309.6555 -88382.2015 -52857.5733 310.5203 -11679.4471 485.7544 454171.3250 -10.4258 -12.4630 SMD 2432600 -18.21 -5.65033 -18.7861 0 0 -56.2363 PRESSURE: 2432600 -11258.3 137.619 -203.81 137.619 -11438.8 -78.0767 -186.732 -89.2884 -13411.1 GPRESSURE: 2432600 781.968 57.2845 -39.0773 -15.5946 595.084 52.2949 -201.51 -38.9528 -1436.54 PRESSAVG: 2432600 544.646 -25.0894 -105.519 -25.0894 632.367 -7.11224 -91.069 -13.0478 -1166.08 GPRESSAVG: 2432600 546.962 -27.6921 -111.503 -27.4615 632.801 -5.96864 -76.5647 -14.3624 -1173.23 ENERGY: 2432600 6278.5583 12153.3933 5010.3100 258.8053 -113241.8909 1032.3951 1.6865 0.0000 35461.4763 -53045.2662 310.6914 -88506.7424 -52856.4483 310.2555 -12036.0493 -19.8297 455588.3342 3.6429 2.1783 SMD 2432700 -18.5351 -5.43013 -18.8038 0 0 -50.456 PRESSURE: 2432700 -11517.6 -111.617 -533.872 -111.617 -11492.1 -158.81 -499.526 -183.579 -13130 GPRESSURE: 2432700 541.805 -6.45751 -212.264 -80.4922 557.643 -82.5317 -272.341 34.9073 -1023.69 PRESSAVG: 2432700 560.077 -49.4097 -164.913 -49.4097 580.733 -119.073 -147.173 -131.248 -1189.19 GPRESSAVG: 2432700 569.965 -42.8593 -150.398 -53.5152 571.713 -118.092 -151.46 -133.242 -1182.92 ENERGY: 2432700 6395.5320 12223.5966 4952.8128 228.7352 -113438.9796 1266.9078 1.1079 0.0000 35258.5356 -53111.7518 308.9134 -88370.2874 -52924.0538 309.7942 -12046.5443 25.2535 454790.4791 -16.1261 -13.7482 SMD 2432800 -18.0395 -5.21723 -19.3089 0 -0 124.667 PRESSURE: 2432800 -11999.5 -441.164 -358.821 -441.164 -11662.4 -208.972 -353.888 -220.231 -13542.2 GPRESSURE: 2432800 499.725 -389.561 -99.5871 -280.283 515.997 -98.9913 -53.4142 -108.072 -1617.73 PRESSAVG: 2432800 563.598 -175.775 -165.815 -175.775 650.159 -162.883 -155.718 -177.654 -1182.13 GPRESSAVG: 2432800 564.277 -181.26 -177.25 -165.493 659.927 -164.061 -149.931 -176.853 -1178.31 ENERGY: 2432800 6263.8712 12241.4259 5008.6679 266.3916 -113585.5502 1251.7798 1.1101 0.0000 35365.0103 -53187.2935 309.8462 -88552.3039 -52989.6929 309.5516 -12401.3523 -200.6676 454985.4035 10.5412 15.2979 SMD 2432900 -17.8289 -5.55977 -19.1336 0 -0 63.4475 PRESSURE: 2432900 -11876 -444.39 -319.346 -444.39 -11382.6 -440.301 -321.511 -439.506 -12729.8 GPRESSURE: 2432900 608.278 -100.746 -194.857 -258.126 814.934 -135.987 -253.737 -268.137 -756.737 PRESSAVG: 2432900 478.925 -163.773 -169.102 -163.773 675.539 -122.929 -165.594 -126.933 -1169.9 GPRESSAVG: 2432900 480.952 -172.949 -163.574 -158.544 669.032 -121.87 -170.272 -132.72 -1176.63 ENERGY: 2432900 6330.1440 12156.8558 5000.3723 256.5604 -113230.8655 1144.1484 1.6050 0.0000 35185.9477 -53155.2320 308.2774 -88341.1797 -52970.2811 309.2995 -11996.1430 222.1584 455253.9166 -5.1454 -8.8834 SMD 2433000 -18.3035 -5.35006 -19.2737 0 -0 111.76 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2433000 -11729.9 -228.205 -616.689 -228.205 -11556.3 -196.838 -611.14 -192.247 -13172.1 GPRESSURE: 2433000 655.959 -112.812 -444.731 -68.3525 715.994 -192.6 -500.961 -95.0467 -1187.45 PRESSAVG: 2433000 629.673 -194.83 -204.198 -194.83 573.67 -154.418 -201.291 -154.151 -1163.13 GPRESSAVG: 2433000 610.432 -187.295 -207.447 -202.873 582.089 -151.884 -199.463 -147.577 -1156.88 TIMING: 2433000 CPU: 26923, 0.0228592/step Wall: 26923, 0.0228592/step, 30.644 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2433000 6400.4549 12283.6999 4985.5187 254.0471 -113541.7269 1235.4067 0.6291 0.0000 35207.0652 -53174.9052 308.4624 -88381.9705 -52989.4843 309.0532 -12152.7552 61.5020 455274.5675 13.4049 11.8807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2433000 WRITING COORDINATES TO DCD FILE AT STEP 2433000 WRITING COORDINATES TO RESTART FILE AT STEP 2433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2433000 FINISHED WRITING RESTART VELOCITIES SMD 2433100 -18.4793 -5.25634 -19.1817 0 -0 79.4494 PRESSURE: 2433100 -11763.7 -470.877 -537.908 -470.877 -11359.1 -172.055 -495.149 -178.657 -13613.4 GPRESSURE: 2433100 445.891 -210.812 -274.787 -263.701 722.277 -59.6535 -228.469 -0.997544 -1526.48 PRESSAVG: 2433100 683.947 -164.036 -267.138 -164.036 577.699 -43.8864 -250.948 -39.3434 -1242.29 GPRESSAVG: 2433100 693.299 -156.941 -261.773 -166.264 577.054 -45.8166 -244.044 -36.4649 -1243.87 ENERGY: 2433100 6305.4681 12315.6187 4994.3936 231.0259 -113454.8971 1174.3210 1.5911 0.0000 35318.7429 -53113.7357 309.4409 -88432.4786 -52929.9244 309.3457 -12245.3871 -119.4385 455716.7492 6.4527 8.8271 SMD 2433200 -17.9486 -5.10415 -19.2613 0 -0 106.763 PRESSURE: 2433200 -11369.1 -563.667 -415.426 -563.667 -12033.6 -496.068 -408.681 -484.029 -13383 GPRESSURE: 2433200 638.935 -289.886 -345.249 -288.544 446.174 -316.15 -396.147 -357.136 -1232.93 PRESSAVG: 2433200 655.592 -200.554 -252.588 -200.554 526.265 -124.806 -234.137 -118.794 -1186.12 GPRESSAVG: 2433200 656.087 -190.695 -259.534 -204.26 528.285 -125.809 -244.64 -120.769 -1190.91 ENERGY: 2433200 6288.6895 12178.2058 5020.3937 234.0611 -113393.6560 1361.2274 0.7791 0.0000 35162.6896 -53147.6098 308.0736 -88310.2993 -52966.7543 308.8652 -12261.8871 -49.2738 456292.2389 -1.4192 -2.1789 SMD 2433300 -18.3757 -5.17277 -19.0479 0 -0 32.2727 PRESSURE: 2433300 -10928.3 -320.581 -428.818 -320.581 -11517.9 -309.098 -395.475 -315.863 -13663.1 GPRESSURE: 2433300 916.26 -109.734 -251.245 -168.997 569.689 -28.4026 -88.1305 -170.081 -1387.85 PRESSAVG: 2433300 710.271 -247.282 -186.826 -247.282 378.713 -142.778 -172.249 -136.311 -1145.13 GPRESSAVG: 2433300 708.746 -265.895 -174.66 -238.947 375.529 -143.465 -173.507 -142.224 -1142.14 ENERGY: 2433300 6343.4788 12266.1843 5027.5240 267.0635 -113388.1091 1297.0025 1.4929 0.0000 35075.8945 -53109.4688 307.3132 -88185.3633 -52924.9607 308.9785 -12036.4297 32.7009 456352.8393 -18.7146 -19.2884 SMD 2433400 -18.3865 -5.15762 -18.9632 0 -0 2.49311 PRESSURE: 2433400 -11172.2 236.46 -702.052 236.46 -11892.5 27.4064 -668.917 16.5183 -13486 GPRESSURE: 2433400 472.42 87.8891 -180.583 171.506 466.716 64.2215 -302.733 134.906 -1336.43 PRESSAVG: 2433400 630.713 -131.765 -198.109 -131.765 470.593 -22.4204 -179.058 -19.7939 -1199.41 GPRESSAVG: 2433400 633.927 -129.817 -200.135 -133.324 470.968 -30.2551 -171.099 -8.77796 -1201.46 ENERGY: 2433400 6399.5313 12143.0010 5014.8610 258.9925 -113626.2461 1396.3665 0.8393 0.0000 35234.7340 -53177.9205 308.7048 -88412.6545 -52994.9300 309.4234 -12183.5822 -132.4308 455589.0878 -32.6997 -32.1885 SMD 2433500 -18.0358 -4.84153 -18.8215 0 0 -47.0585 PRESSURE: 2433500 -11716.8 -533.252 -263.171 -533.252 -12372 -20.7187 -254.336 -18.1149 -13953.5 GPRESSURE: 2433500 46.6766 -367.978 -207.378 -272.736 -2.21909 42.4291 -109.03 181.139 -1672.18 PRESSAVG: 2433500 504.759 -71.105 -147.161 -71.105 492.01 -33.3055 -126.281 -38.3634 -1044.91 GPRESSAVG: 2433500 503.055 -66.7095 -151.671 -71.6007 502.964 -33.7363 -132.748 -42.3395 -1045.92 ENERGY: 2433500 6423.3999 12206.4040 5005.2674 239.3948 -113064.4882 1013.3610 0.3938 0.0000 35007.4020 -53168.8653 306.7131 -88176.2673 -52979.2067 308.0572 -12680.7905 -542.5754 456780.1908 -16.0488 -13.2995 SMD 2433600 -18.0435 -5.2295 -19.1141 0 -0 54.2337 PRESSURE: 2433600 -11220 -19.1873 -114.924 -19.1873 -12023.9 254.607 -100.28 260.81 -13173.8 GPRESSURE: 2433600 903.926 -3.19202 -55.6833 -6.16808 580.333 16.0769 -86.9008 157.894 -1177.69 PRESSAVG: 2433600 681.767 -72.6255 -221.75 -72.6255 472.797 -44.8001 -204.464 -42.2453 -1119.48 GPRESSAVG: 2433600 690.404 -74.0886 -229.926 -80.7287 466.817 -35.3421 -200.469 -49.9967 -1107.98 ENERGY: 2433600 6366.3778 12345.2136 4992.3224 247.6307 -113485.1324 1346.5901 1.4095 0.0000 34994.8911 -53190.6972 306.6035 -88185.5883 -53013.5746 308.8542 -12139.2539 102.1888 455409.8972 11.6940 16.4146 SMD 2433700 -18.6487 -5.61419 -19.3337 0 -0 130.153 PRESSURE: 2433700 -12288.6 -86.6587 -388.101 -86.6587 -12455.9 3.00864 -349.66 -3.70876 -13302.9 GPRESSURE: 2433700 221.045 -30.5614 -105.318 -201.127 176.47 -117.756 -204.772 -54.8849 -1123.57 PRESSAVG: 2433700 661.273 -26.2362 -110.924 -26.2362 527.477 52.5284 -79.3814 49.1323 -1095.54 GPRESSAVG: 2433700 664.08 -28.5742 -111.276 -23.7194 518.769 54.8916 -78.48 52.8457 -1109.69 ENERGY: 2433700 6358.8096 12211.1569 4971.5844 243.8979 -113205.2114 1152.5767 1.2263 0.0000 35090.0024 -53175.9574 307.4368 -88265.9598 -52993.5587 308.7366 -12682.4762 -242.0168 455593.4968 31.0696 24.3861 SMD 2433800 -18.1749 -5.7648 -19.0226 0 -0 21.7397 PRESSURE: 2433800 -11558.3 92.6222 -185.782 92.6222 -11653.3 106.272 -169.001 110.608 -13332.3 GPRESSURE: 2433800 839.927 -192.729 -110.354 -138.82 812.517 120.198 -166.477 103.075 -969.599 PRESSAVG: 2433800 574.223 -94.8669 -231.217 -94.8669 517.71 111.091 -217.383 119.177 -1071.7 GPRESSAVG: 2433800 565.01 -97.4145 -226.591 -91.9815 521.287 106.274 -222.295 117.276 -1067.42 ENERGY: 2433800 6321.3933 12364.8489 4979.1302 265.9389 -113537.9076 1281.8473 1.3893 0.0000 35171.2192 -53152.1405 308.1483 -88323.3597 -52966.2009 309.3618 -12181.2878 227.6152 455723.9419 6.7440 6.2910 SMD 2433900 -18.0719 -5.20917 -18.476 0 0 -168.479 PRESSURE: 2433900 -11532.8 168.373 -324.222 168.373 -11063.6 170.603 -305.058 181.249 -13527.5 GPRESSURE: 2433900 760.374 -98.0384 -6.7379 -124.588 886.877 181.652 -58.0854 109.632 -1208.24 PRESSAVG: 2433900 600.002 -82.0702 -139.802 -82.0702 522.037 -29.5927 -122.43 -21.4194 -1108.31 GPRESSAVG: 2433900 599.039 -76.5046 -135.688 -84.7355 520.481 -30.9786 -124.195 -15.9272 -1108.17 ENERGY: 2433900 6231.0162 12295.1572 4986.4695 250.5154 -113814.4933 1303.5537 1.2265 0.0000 35541.5950 -53204.9597 311.3934 -88746.5547 -53014.3184 309.9886 -12041.2741 146.3381 455375.2136 4.5759 3.7842 SMD 2434000 -18.204 -4.91989 -18.4594 0 0 -174.587 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2434000 -11681.6 -133.373 -217.637 -133.373 -11299.9 160.307 -178.377 164.048 -13398.2 GPRESSURE: 2434000 823.748 -225.431 78.7065 -42.4331 599.453 148.793 -35.5848 72.7168 -1409.86 PRESSAVG: 2434000 696.643 -77.7553 -192.691 -77.7553 608.693 37.201 -165.997 44.8638 -1273.01 GPRESSAVG: 2434000 689.99 -83.9502 -204.013 -73.9872 608.278 42.9015 -164.078 34.5658 -1268.71 TIMING: 2434000 CPU: 26945.8, 0.0228517/step Wall: 26945.8, 0.0228517/step, 30.6276 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2434000 6344.8190 12217.5432 5064.1202 258.6304 -113495.9278 1273.9282 2.0858 0.0000 35212.1547 -53122.6463 308.5070 -88334.8009 -52938.1484 309.7696 -12126.6084 4.4474 455690.7097 10.7769 9.8539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2434000 WRITING COORDINATES TO DCD FILE AT STEP 2434000 WRITING COORDINATES TO RESTART FILE AT STEP 2434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2434000 FINISHED WRITING RESTART VELOCITIES SMD 2434100 -18.302 -5.12972 -19.0529 0 -0 31.2149 PRESSURE: 2434100 -12328.4 -61.6212 117.92 -61.6212 -11330.4 14.802 145.368 15.5304 -13240.9 GPRESSURE: 2434100 253.467 -161.5 302.039 105.025 686.798 87.6557 148.39 -86.7741 -1344.51 PRESSAVG: 2434100 600.104 14.2313 -193.409 14.2313 582.953 68.6826 -163.183 71.9597 -1128.25 GPRESSAVG: 2434100 606.307 16.5451 -176.432 5.89639 588.064 59.7167 -174.372 80.702 -1127.53 ENERGY: 2434100 6430.3566 12326.6273 5021.0821 263.2067 -113516.6334 1300.7331 1.6588 0.0000 35119.0680 -53053.9008 307.6914 -88172.9688 -52870.8220 308.8269 -12299.8851 -134.7470 455612.2333 18.2701 22.2792 SMD 2434200 -18.4248 -5.60397 -19.3749 0 -0 142.762 PRESSURE: 2434200 -11237.7 -175.642 -211.079 -175.642 -11609 -204.493 -200.655 -196.707 -13073.6 GPRESSURE: 2434200 880.189 -53.2963 -121.277 35.5846 535.663 -119.457 -78.2577 -61.0993 -906.736 PRESSAVG: 2434200 621.662 -39.1863 -71.0601 -39.1863 467.813 51.8682 -58.0231 59.4746 -1217.58 GPRESSAVG: 2434200 626.743 -37.9064 -67.0427 -27.9822 470.906 59.7688 -50.259 53.0511 -1217.77 ENERGY: 2434200 6393.1249 12193.8461 5009.8575 250.4245 -113527.3945 1323.2868 1.4279 0.0000 35265.0007 -53090.4262 308.9700 -88355.4269 -52910.0928 309.3340 -11973.4390 169.7051 454925.9814 -42.7007 -40.0412 SMD 2434300 -18.6448 -5.97417 -19.5156 0 -0 191.29 PRESSURE: 2434300 -12451.6 -141.898 -549.057 -141.898 -11838.3 205.442 -535.662 210.656 -13507.5 GPRESSURE: 2434300 -99.1096 -115.465 -192.982 93.7511 401.138 110.252 -347.732 124.649 -1571.36 PRESSAVG: 2434300 651.605 34.3279 -18.1361 34.3279 605.749 -15.062 -5.43437 -9.74532 -1170.32 GPRESSAVG: 2434300 635.765 34.6775 -29.6106 39.9345 602.313 -28.2543 4.07938 -8.95232 -1167.25 ENERGY: 2434300 6443.8592 12217.1787 5044.0399 240.5392 -113315.7462 1170.4757 1.7996 0.0000 35176.9368 -53020.9171 308.1984 -88197.8539 -52843.9615 309.1834 -12599.1493 -423.1109 456046.2024 29.0105 23.6092 SMD 2434400 -18.4146 -5.63306 -19.0476 0 -0 28.3628 PRESSURE: 2434400 -11899.9 -231.063 -20.0272 -231.063 -11954.5 -269.023 -3.36691 -275.987 -13521.5 GPRESSURE: 2434400 378.002 -122.141 193.33 -48.2349 67.569 -302.529 136.72 -373.613 -1496.26 PRESSAVG: 2434400 615.579 -10.0482 1.6174 -10.0482 614.421 11.3722 16.5718 8.44134 -1151.83 GPRESSAVG: 2434400 621.062 1.30569 -0.148938 -20.3793 612.879 20.3674 23.0567 10.0403 -1158.91 ENERGY: 2434400 6348.3756 12386.7722 5018.2571 253.7442 -113050.5489 888.1017 2.1944 0.0000 35101.1142 -53051.9896 307.5341 -88153.1037 -52877.3165 308.9011 -12458.6202 -350.2289 456146.7637 26.0579 25.0090 SMD 2434500 -18.1821 -5.05957 -18.2545 0 0 -247.535 PRESSURE: 2434500 -11701.4 -142.178 -57.0763 -142.178 -11393.6 -98.1622 -35.2727 -101.823 -13235.9 GPRESSURE: 2434500 586.57 -125.275 60.7945 6.07546 854.954 4.32818 7.36046 88.863 -916.127 PRESSAVG: 2434500 594.653 -109.263 77.0913 -109.263 585.985 -26.7773 92.9812 -31.3971 -1175.26 GPRESSAVG: 2434500 592.497 -101.191 86.454 -113.299 589.005 -36.6714 80.9854 -26.1412 -1165.16 ENERGY: 2434500 6364.2942 12343.5827 4985.9418 266.3943 -113425.3680 1257.5869 1.3883 0.0000 35162.3085 -53043.8712 308.0703 -88206.1797 -52856.0382 309.2028 -12110.3128 175.1323 456288.0371 1.7914 5.4464 SMD 2434600 -18.31 -5.08927 -18.9561 0 0 -4.12196 PRESSURE: 2434600 -11901.7 -298.337 -14.2649 -298.337 -11384.6 -367.109 25.943 -382.898 -13280.9 GPRESSURE: 2434600 652.986 6.36106 197.209 -65.5126 838.237 -126.815 290.055 31.447 -778.279 PRESSAVG: 2434600 582.418 -0.915987 9.04947 -0.915987 494.555 -35.7723 42.636 -46.1945 -1111.67 GPRESSAVG: 2434600 573.999 -24.142 3.06395 1.12517 491.088 -26.2885 45.6174 -62.127 -1112.46 ENERGY: 2434600 6262.6928 12292.3422 5019.8522 258.1133 -113497.6380 1340.1367 1.6872 0.0000 35342.0736 -52980.7399 309.6453 -88322.8136 -52792.1805 309.7371 -12189.0621 237.6481 456501.1660 -11.5653 -15.7919 SMD 2434700 -18.1059 -5.19261 -19.1051 0 -0 47.2864 PRESSURE: 2434700 -11343.3 -132.576 -389.359 -132.576 -11695.7 -500.733 -371.375 -503.928 -13117.5 GPRESSURE: 2434700 692.361 95.246 -159.589 -43.1998 368.457 -330.341 -187.177 -183.906 -1359.19 PRESSAVG: 2434700 601.887 0.505373 -9.42394 0.505373 527.651 -60.7542 13.8555 -67.2045 -1126.35 GPRESSAVG: 2434700 607.876 12.1994 -8.93328 0.662839 519.233 -60.4337 3.36144 -52.0852 -1130.83 ENERGY: 2434700 6343.0454 12164.7913 5007.2269 247.0608 -113340.0951 1258.3709 2.8461 0.0000 35284.0740 -53032.6798 309.1371 -88316.7538 -52844.5935 309.1300 -12052.1747 -99.4583 456364.5956 1.0630 -1.2408 SMD 2434800 -17.9634 -5.0014 -18.7185 0 0 -87.3546 PRESSURE: 2434800 -11894.2 -122.83 -121 -122.83 -11943.9 195.298 -99.9052 196.155 -13263.8 GPRESSURE: 2434800 285.413 3.9729 -45.6641 -161.153 167.614 316.473 -179.419 63.3523 -1415.75 PRESSAVG: 2434800 702.279 33.681 -54.8791 33.681 506.526 -120.931 -35.2353 -122.442 -1136.51 GPRESSAVG: 2434800 708.098 32.0061 -51.9659 30.3469 516.723 -122.552 -30.8879 -127.312 -1135.72 ENERGY: 2434800 6396.4641 12341.0101 4943.2693 242.8876 -113357.8540 1043.6642 2.4967 0.0000 35408.4013 -52979.6609 310.2264 -88388.0622 -52791.1212 310.1306 -12367.2824 -320.9070 456597.4119 24.0995 29.7003 SMD 2434900 -18.5034 -5.73884 -19.323 0 -0 122.267 PRESSURE: 2434900 -11813.3 409.474 -16.0635 409.474 -11841.6 -442.738 7.07284 -450.608 -13007 GPRESSURE: 2434900 270.053 159.22 -303.041 253.736 295.644 -245.199 -54.5692 -278.737 -1046.74 PRESSAVG: 2434900 707.606 105.496 -13.2442 105.496 475.658 12.9388 4.4147 8.70771 -1205.08 GPRESSAVG: 2434900 712.2 98.8831 -12.9374 111.583 477.158 19.6029 2.80534 -2.43808 -1202.45 ENERGY: 2434900 6372.2386 12250.5400 5056.6418 265.8729 -113213.3600 1092.1951 1.7549 0.0000 35145.5249 -53028.5918 307.9232 -88174.1167 -52850.2637 309.1665 -12220.6418 -160.3469 457019.7210 -7.2734 -4.3651 SMD 2435000 -18.5182 -5.94719 -19.1573 0 -0 64.3742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2435000 WRITING COORDINATES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2435000 -11720.1 76.1051 -221.597 76.1051 -11160.4 -171.902 -198.751 -180.989 -13212.9 GPRESSURE: 2435000 770.612 -4.86261 -205.579 111.354 866.697 -55.5584 -192.985 115.284 -1152.23 PRESSAVG: 2435000 487.762 63.7919 -101.185 63.7919 584.176 -16.8528 -76.8208 -25.2813 -1075.73 GPRESSAVG: 2435000 489.226 61.1085 -107.346 60.2844 574.728 -31.0171 -68.2176 -12.0648 -1074.63 TIMING: 2435000 CPU: 26968.7, 0.0228892/step Wall: 26968.7, 0.0228892/step, 30.6715 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2435000 6283.0629 12323.9186 5035.4864 249.1143 -113687.8345 1385.2188 2.8245 0.0000 35311.1265 -53097.0826 309.3741 -88408.2091 -52915.8445 309.2121 -12031.1208 161.6925 456197.9992 -1.2637 -3.5576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2435000 SMD 2435100 -18.3204 -5.62544 -19.036 0 -0 21.8831 PRESSURE: 2435100 -12049.3 318.478 168.085 318.478 -11818.7 75.1822 181.979 73.7766 -13476.7 GPRESSURE: 2435100 347.136 194.039 240.309 85.6222 391.552 189.591 68.7714 243.378 -1447.47 PRESSAVG: 2435100 675.725 95.6048 -27.9117 95.6048 592.472 -20.9214 -3.76019 -31.1382 -1234.18 GPRESSAVG: 2435100 670.567 97.0994 -18.2291 91.2929 595.489 -11.1831 -7.0137 -36.6652 -1236.56 ENERGY: 2435100 6361.2676 12344.2275 4968.6774 260.3590 -113229.0774 1102.2913 0.9740 0.0000 35034.0470 -53157.2336 306.9465 -88191.2806 -52973.7394 308.8679 -12448.2512 -236.2615 456926.8337 11.3392 9.8334 SMD 2435200 -17.843 -5.06783 -18.6207 0 0 -122.734 PRESSURE: 2435200 -11351.5 259.071 244.972 259.071 -11540.9 -39.0469 266.324 -34.9221 -13460.8 GPRESSURE: 2435200 936.362 239.897 130.194 148.617 585.722 -82.9218 180.699 -6.71069 -1262.64 PRESSAVG: 2435200 632.314 1.36812 76.6618 1.36812 558.097 -45.3211 96.4792 -45.7338 -1171.3 GPRESSAVG: 2435200 634.439 7.05523 73.4646 13.2271 564.958 -41.2004 97.2908 -41.4362 -1169.6 ENERGY: 2435200 6352.3682 12275.0201 5003.1865 263.2314 -113349.4718 1288.8660 1.5201 0.0000 35089.5954 -53075.6841 307.4332 -88165.2795 -52891.0840 307.9922 -12117.7390 86.4802 456999.4694 6.3721 9.9330 LDB: ============= START OF LOAD BALANCING ============== 26980.9 LDB: ============== END OF LOAD BALANCING =============== 26980.9 SMD 2435300 -18.1154 -5.13106 -18.533 0 0 -153.559 PRESSURE: 2435300 -11461.9 401.589 -189.036 401.589 -11403.1 3.80765 -176.456 1.44837 -13157.2 GPRESSURE: 2435300 1117.32 219.389 -184.324 377.478 957.233 17.7236 -270.08 -16.9404 -893.176 PRESSAVG: 2435300 558.516 113.157 -10.0383 113.157 550.594 -23.5098 3.2698 -20.1678 -1161.37 GPRESSAVG: 2435300 551.862 100.055 -12.8561 115.555 540.916 -25.4175 6.89727 -24.7086 -1159 ENERGY: 2435300 6368.4766 12251.9768 4980.9965 250.2933 -113800.6712 1559.7152 0.2978 0.0000 35308.5025 -53080.4125 309.3511 -88388.9150 -52892.2541 308.4949 -12007.4120 393.7919 456118.7607 -17.4209 -22.0754 LDB: ============= START OF LOAD BALANCING ============== 26983.3 LDB: TIME 26983.3 LOAD: AVG 1.50679 MAX 1.55372 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22625 LDB: TIME 26983.3 LOAD: AVG 1.50679 MAX 1.55372 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22625 LDB: ============== END OF LOAD BALANCING =============== 26983.3 SMD 2435400 -18.5852 -5.59774 -18.8815 0 0 -32.8181 PRESSURE: 2435400 -12360.6 37.0951 -279.783 37.0951 -12407.9 -167.89 -233.715 -187.934 -13618.4 GPRESSURE: 2435400 -26.8656 135.566 -116.516 75.7896 -221.702 36.1099 -118.715 -132.715 -1708.72 PRESSAVG: 2435400 638.375 85.3692 18.9887 85.3692 473.915 -81.7905 39.9876 -88.9135 -1090.05 GPRESSAVG: 2435400 647.916 103.822 18.3234 75.2771 475.562 -78.2444 38.8108 -82.7921 -1096.84 ENERGY: 2435400 6425.0587 12247.0693 5036.2610 259.1685 -113441.1592 1168.2875 0.4321 0.0000 35248.1508 -53056.7314 308.8224 -88304.8822 -52872.2690 309.0297 -12795.6403 -652.4304 457267.9088 7.4118 8.8800 SMD 2435500 -18.3885 -5.70177 -19.169 0 -0 66.6916 PRESSURE: 2435500 -11602.1 238.256 -398.58 238.256 -11537.2 -322.296 -398.47 -332.212 -13024 GPRESSURE: 2435500 468.533 208.305 -260.757 219.739 535.536 -154.16 -269.956 -227.884 -1107.08 PRESSAVG: 2435500 557.693 35.9624 19.795 35.9624 509.892 12.6746 29.403 2.98466 -1074.34 GPRESSAVG: 2435500 552.25 30.3584 25.2897 40.2467 514.144 5.55289 34.3842 -15.9884 -1074.9 ENERGY: 2435500 6444.9579 12322.5686 4957.9953 270.2051 -113423.4146 1250.5247 0.7775 0.0000 35109.6489 -53066.7366 307.6089 -88176.3854 -52886.0196 309.1262 -12054.4080 -34.3382 456284.1129 -2.2524 -2.8339 SMD 2435600 -17.8983 -5.88365 -18.85 0 0 -44.4591 PRESSURE: 2435600 -11473.2 311.598 -154.819 311.598 -11806.5 -273.633 -149.625 -279.059 -13200.6 GPRESSURE: 2435600 711.609 249.327 -41.804 47.6201 609.326 -278.556 -91.7054 -211.024 -1214.23 PRESSAVG: 2435600 590.386 60.0403 -14.9112 60.0403 541.541 -145.11 -10.6935 -154.199 -1033.16 GPRESSAVG: 2435600 586.381 59.0058 -21.6974 57.3092 541.879 -142.997 -15.4449 -145.799 -1028.35 ENERGY: 2435600 6440.1751 12250.5155 4985.7766 256.3254 -113792.4719 1549.7843 1.4288 0.0000 35088.4006 -53220.0656 307.4227 -88308.4662 -53039.9784 309.4475 -12160.1073 35.5698 455380.7559 32.9219 33.3036 SMD 2435700 -17.7113 -5.49347 -18.8013 0 0 -61.7262 PRESSURE: 2435700 -11984 14.2269 -335.309 14.2269 -11591.1 -208.967 -332.397 -218.296 -12989.5 GPRESSURE: 2435700 617.255 -31.2446 -315.577 -133.254 873.677 -292.258 -91.6404 -198.136 -884.835 PRESSAVG: 2435700 528.24 140.835 -112.095 140.835 446.087 -86.1046 -106.655 -88.9442 -1032.88 GPRESSAVG: 2435700 543.421 136.297 -113.445 147.865 446.999 -88.7201 -105.476 -89.2103 -1037.22 ENERGY: 2435700 6357.9448 12220.1546 4989.8759 242.6143 -113714.2420 1362.8563 1.3990 0.0000 35228.9480 -53310.4490 308.6541 -88539.3971 -53127.8778 309.3865 -12188.2133 202.0324 455241.2259 -19.5196 -15.6005 SMD 2435800 -17.944 -5.66378 -18.6831 0 0 -103.136 PRESSURE: 2435800 -11616.3 139.667 -55.6515 139.667 -11358.4 149.398 -45.8889 138.456 -12982.7 GPRESSURE: 2435800 827.115 106.974 -10.5814 -63.0469 817.558 -100.638 -97.6854 43.5511 -888.16 PRESSAVG: 2435800 489.524 104.043 -35.2679 104.043 636.591 -126.579 -28.584 -135.259 -1137.43 GPRESSAVG: 2435800 486.229 102.335 -27.2069 110.441 633.125 -120.752 -39.5182 -128.537 -1136.81 ENERGY: 2435800 6395.6551 12268.9619 5044.7760 243.3829 -113460.5488 1353.2537 0.9541 0.0000 34887.8364 -53265.7287 305.6655 -88153.5651 -53082.7246 307.9537 -11985.7998 252.1709 456704.8589 -3.7711 -5.8183 SMD 2435900 -18.2603 -5.78499 -18.6387 0 0 -118.907 PRESSURE: 2435900 -12601.3 372.583 -278.089 372.583 -11952.2 210.043 -265.073 194.316 -13531.5 GPRESSURE: 2435900 -69.9945 229.512 15.4669 141.969 291.589 118.715 -168.326 -29.29 -1367.3 PRESSAVG: 2435900 500.207 27.9993 -143.837 27.9993 663.99 87.4845 -133.551 70.4411 -1123.46 GPRESSAVG: 2435900 497.215 25.961 -135.251 24.0493 667.307 89.8095 -134.997 71.9529 -1123.17 ENERGY: 2435900 6454.3262 12394.5456 4975.5513 259.5833 -113389.1952 1234.9507 1.3005 0.0000 34897.8080 -53171.1296 305.7529 -88068.9376 -52987.4718 307.9371 -12695.0127 -381.9024 457302.5236 13.5786 13.7856 SMD 2436000 -18.4104 -5.917 -18.2961 0 0 -238.274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2436000 -11505.9 42.844 -114.741 42.844 -11468.7 -345.838 -103.154 -357.307 -12662.3 GPRESSURE: 2436000 944.921 43.8242 57.371 21.549 1079.99 -107.634 64.7314 -57.1908 -467.913 PRESSAVG: 2436000 424.275 146.642 -32.1561 146.642 585.679 -109.21 -6.04953 -126.231 -947.882 GPRESSAVG: 2436000 419.564 165.218 -41.0623 149.682 585.32 -107.324 -7.2684 -123.185 -946.954 TIMING: 2436000 CPU: 26991.8, 0.0230476/step Wall: 26991.8, 0.0230476/step, 30.8774 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2436000 6328.8541 12246.0201 5025.4024 272.9020 -113536.8877 1324.3695 0.6948 0.0000 35257.6688 -53080.9760 308.9058 -88338.6448 -52903.2536 309.0417 -11878.9459 518.9981 455356.2296 20.6906 19.3100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2436000 WRITING COORDINATES TO DCD FILE AT STEP 2436000 WRITING COORDINATES TO RESTART FILE AT STEP 2436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2436000 FINISHED WRITING RESTART VELOCITIES SMD 2436100 -18.1004 -5.80777 -18.3056 0 0 -235.315 PRESSURE: 2436100 -11965.4 -23.3511 -148.101 -23.3511 -11603.5 -72.5821 -131.515 -69.1986 -13074.6 GPRESSURE: 2436100 232.585 -20.3753 -34.99 -50.5877 569.88 31.6851 -189.288 12.6694 -1108.42 PRESSAVG: 2436100 614.647 44.4698 -93.6021 44.4698 530.046 -70.9815 -81.2034 -74.8582 -1048.91 GPRESSAVG: 2436100 613.419 41.2119 -95.9876 49.02 528.884 -77.3229 -77.9143 -75.6615 -1046.56 ENERGY: 2436100 6383.9803 12273.8460 5056.0790 254.9378 -113316.0887 1132.7121 1.3786 0.0000 35108.9333 -53104.2216 307.6026 -88213.1549 -52917.2451 309.1528 -12214.5050 -101.9864 455577.6142 31.9290 31.9151 SMD 2436200 -17.6196 -5.65359 -18.4374 0 0 -189.892 PRESSURE: 2436200 -11194 107.353 4.52671 107.353 -11256.6 -183.41 20.6483 -177.844 -13159.3 GPRESSURE: 2436200 942.386 180.707 -37.9859 228.414 946.604 -62.2967 31.9802 80.5834 -888.437 PRESSAVG: 2436200 538.868 83.1174 -0.826428 83.1174 514.832 -41.2056 15.7897 -36.8571 -1074.44 GPRESSAVG: 2436200 547.64 78.5676 1.93387 74.0142 509.792 -40.1618 8.82813 -33.8794 -1070.95 ENERGY: 2436200 6295.2362 12155.1468 5012.8265 254.8475 -113578.2184 1337.7719 1.2829 0.0000 35335.0070 -53186.0995 309.5834 -88521.1066 -52999.2879 308.6248 -11869.9541 333.5174 455603.7761 -6.9138 -4.5066 SMD 2436300 -18.485 -6.17231 -18.5119 0 0 -164.342 PRESSURE: 2436300 -11756.6 -111.17 -49.47 -111.17 -11855.1 54.3494 -33.5147 60.4004 -13428.5 GPRESSURE: 2436300 526.029 -120.628 91.2125 0.443192 441.506 210.445 -91.4124 98.379 -1133.35 PRESSAVG: 2436300 530.804 67.1654 51.4406 67.1654 566.666 17.7225 68.4899 21.7058 -1036.33 GPRESSAVG: 2436300 523.308 55.333 54.4924 75.8179 575.444 24.509 75.0098 7.72886 -1041.6 ENERGY: 2436300 6444.0699 12206.1795 5038.0112 261.7500 -113439.3154 1176.2141 1.6613 0.0000 34984.3775 -53327.0517 306.5114 -88311.4293 -53143.7148 308.1423 -12346.7371 -55.2720 456069.4972 20.3801 19.0524 SMD 2436400 -18.6071 -6.06223 -19.0268 0 -0 14.1603 PRESSURE: 2436400 -12116.5 384.223 225.914 384.223 -11580 3.63839 244.165 13.1223 -13420.8 GPRESSURE: 2436400 463.503 255.737 107.679 138.093 799.138 90.4807 3.88399 35.5623 -1281.84 PRESSAVG: 2436400 481.468 71.6255 35.7691 71.6255 682.115 -115.899 55.2784 -109.599 -1164.33 GPRESSAVG: 2436400 486.75 79.524 35.9242 54.6454 682.847 -124.233 53.1586 -107.565 -1169.7 ENERGY: 2436400 6422.1947 12240.7735 4979.4753 249.3491 -113706.4852 1249.7163 2.3586 0.0000 35137.3532 -53425.2644 307.8516 -88562.6176 -53239.6605 308.4081 -12372.4396 -6.4011 455149.6318 -0.2497 -0.0348 SMD 2436500 -18.4526 -6.03691 -18.8919 0 0 -33.0421 PRESSURE: 2436500 -11934 183.887 -137.421 183.887 -11359 -91.9307 -123.215 -90.1929 -13179.1 GPRESSURE: 2436500 656.731 118.373 -144.075 21.7117 692.353 -28.1682 -187.57 -66.3501 -1127.62 PRESSAVG: 2436500 572.765 164.456 0.15962 164.456 548.23 -137.727 17.9698 -130.992 -1120.9 GPRESSAVG: 2436500 572.167 167.807 -2.90995 166.623 539.14 -135.434 18.7547 -132.921 -1117.69 ENERGY: 2436500 6364.0610 12280.9199 5000.7629 251.7684 -113478.6820 1122.1764 1.2875 0.0000 35049.2426 -53408.4633 307.0797 -88457.7059 -53220.6387 308.6106 -12157.3860 73.8204 454982.7825 0.0318 -2.1262 SMD 2436600 -18.2055 -5.66355 -18.6649 0 0 -112.245 PRESSURE: 2436600 -11996.9 242.285 -271.415 242.285 -12023.9 -185.111 -259.504 -179.837 -13378.7 GPRESSURE: 2436600 402.332 202.209 -84.6379 -25.0063 241.787 67.9148 -134.227 -136.538 -1164.99 PRESSAVG: 2436600 515.895 116.191 -94.0597 116.191 513.107 -97.3248 -80.0977 -93.2706 -1129.21 GPRESSAVG: 2436600 515.368 113.156 -93.5704 128.613 514.677 -91.5824 -71.786 -87.927 -1125.91 ENERGY: 2436600 6412.4274 12169.5004 5012.9077 230.4116 -113342.2659 1028.3295 0.7809 0.0000 35175.3458 -53312.5625 308.1845 -88487.9084 -53132.0416 307.7872 -12466.5232 -173.6239 455741.5118 -33.4041 -31.9543 SMD 2436700 -18.0958 -5.17861 -18.8107 0 0 -61.9332 PRESSURE: 2436700 -11810.6 203.266 -186.48 203.266 -12253.4 -53.5101 -166.641 -49.5411 -13716.4 GPRESSURE: 2436700 574.932 105.733 21.3036 281.671 369.989 81.9497 97.2827 -59.6747 -1581.71 PRESSAVG: 2436700 641.613 175.562 33.5057 175.562 580.439 -182.081 49.5333 -177.133 -1136.61 GPRESSAVG: 2436700 635.853 171.631 27.0824 168.991 584.354 -183.617 51.2173 -171.128 -1132.31 ENERGY: 2436700 6444.7533 12140.9351 4975.5811 235.4139 -113663.6933 1235.8533 2.2198 0.0000 35302.2789 -53326.6580 309.2966 -88628.9369 -53143.3051 308.4290 -12593.4539 -212.2633 455567.5129 28.4792 29.2983 SMD 2436800 -17.8268 -4.87545 -18.5788 0 0 -142.839 PRESSURE: 2436800 -11463 7.88128 12.9568 7.88128 -11412.2 63.3237 28.835 70.226 -12885.6 GPRESSURE: 2436800 758.377 2.35228 19.2942 16.8034 705.298 230.173 -15.5991 253.038 -907.384 PRESSAVG: 2436800 602.468 84.2468 -54.8777 84.2468 434.415 -28.9842 -36.918 -25.7344 -1130.52 GPRESSAVG: 2436800 597.93 86.6555 -44.1071 87.0676 431.395 -20.7271 -38.6906 -36.9019 -1135.54 ENERGY: 2436800 6247.2464 12283.8701 5057.5473 266.6680 -113759.0632 1443.1370 1.1277 0.0000 35148.6788 -53310.7881 307.9509 -88459.4669 -53123.6917 309.0840 -11920.2760 185.4304 454661.2978 -31.2129 -35.4055 SMD 2436900 -17.9865 -4.97148 -18.8146 0 0 -61.2975 PRESSURE: 2436900 -11928.9 -99.1134 -476.766 -99.1134 -11591.1 -362.394 -465.125 -348.354 -13018.7 GPRESSURE: 2436900 548.228 -16.3737 -534.323 116.254 604.781 -143.011 -386.155 -263.948 -1009.94 PRESSAVG: 2436900 583.489 180.319 -148.361 180.319 546.816 -79.2771 -134.905 -71.2481 -1065.45 GPRESSAVG: 2436900 592.884 187.745 -148.75 175.513 544.361 -87.3198 -138.595 -59.1472 -1064.75 ENERGY: 2436900 6470.2619 12236.9585 5023.2035 236.5495 -113616.7633 1222.4758 1.1551 0.0000 35137.3972 -53288.7617 307.8520 -88426.1589 -53109.6314 310.0345 -12179.5710 47.6889 454396.0424 21.6168 24.1654 SMD 2437000 -18.3793 -5.65049 -19.0493 0 -0 19.8934 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2437000 -11710.5 114.925 -320.305 114.925 -11417.8 -205.331 -304.453 -200.229 -12570 GPRESSURE: 2437000 596.173 -138.28 -182.255 -94.231 1003.31 -25.136 -493.578 -57.0837 -415.489 PRESSAVG: 2437000 449.198 38.4132 -67.9062 38.4132 559.927 -58.4691 -48.1975 -54.5926 -1048.48 GPRESSAVG: 2437000 453.273 27.3563 -77.1654 42.0201 565.126 -62.4597 -43.8338 -58.8862 -1050.95 TIMING: 2437000 CPU: 27014.7, 0.0229173/step Wall: 27014.7, 0.0229173/step, 30.6964 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2437000 6309.9754 12210.6680 5055.9633 239.5206 -113684.6547 1385.8872 1.8023 0.0000 35271.0646 -53209.7732 309.0231 -88480.8378 -53021.5192 308.8541 -11899.4279 394.6633 454972.1005 -13.1179 -10.8510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2437000 WRITING COORDINATES TO DCD FILE AT STEP 2437000 WRITING COORDINATES TO RESTART FILE AT STEP 2437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2437000 FINISHED WRITING RESTART VELOCITIES SMD 2437100 -18.2766 -5.7273 -19.2369 0 -0 84.7275 PRESSURE: 2437100 -12096.8 219.654 -277.143 219.654 -11446.8 -343.781 -256.729 -331.778 -13411.3 GPRESSURE: 2437100 550.466 -51.5316 -189.547 -170.564 867.956 -125.532 -163.99 -102.332 -1286.05 PRESSAVG: 2437100 496.392 8.78297 -122.882 8.78297 672.271 -144.251 -105.714 -135.906 -1175.75 GPRESSAVG: 2437100 487.449 8.85153 -113.29 12.903 674.293 -147.699 -120.712 -136.86 -1179.76 ENERGY: 2437100 6330.1123 12180.1893 5006.9870 248.5819 -113664.5183 1330.1383 2.2766 0.0000 35323.5424 -53242.6905 309.4829 -88566.2329 -53057.1525 308.6194 -12318.2830 44.1236 454990.1723 -2.3629 -6.0074 SMD 2437200 -18.5148 -5.85999 -19.2455 0 -0 87.3685 PRESSURE: 2437200 -11994.1 153.043 -355.584 153.043 -11825.4 -194.503 -336.474 -183.264 -13276.6 GPRESSURE: 2437200 458.611 -14.9809 33.4532 -40.4103 359.892 -213.859 -266.247 -22.3641 -1153.34 PRESSAVG: 2437200 575.09 59.933 -227.235 59.933 665.584 -250.309 -207.86 -240.525 -1182.41 GPRESSAVG: 2437200 569.843 65.7872 -227.566 53.3927 664.18 -240.654 -210.823 -239.032 -1176.09 ENERGY: 2437200 6369.5386 12125.1750 5057.4381 240.8911 -113418.3600 1048.6441 1.6606 0.0000 35413.2934 -53161.7191 310.2693 -88575.0125 -52976.8205 309.2983 -12365.3587 -111.6127 456121.6173 19.4216 19.3098 SMD 2437300 -18.5395 -5.69497 -19.656 0 -0 229.621 PRESSURE: 2437300 -11885 -123.75 -219.678 -123.75 -11833 268.786 -182.897 282.279 -12710.8 GPRESSURE: 2437300 449.722 -85.4953 -100.554 -47.8073 453.895 123.44 -18.8763 2.96449 -766.843 PRESSAVG: 2437300 527.246 18.8159 -170.366 18.8159 550.756 -142.801 -141.231 -130.511 -1099.93 GPRESSAVG: 2437300 531.693 28.0568 -183.61 28.5509 542.802 -149.579 -119.075 -130.774 -1104.32 ENERGY: 2437300 6484.4976 12199.3697 5035.2673 223.0221 -113409.5085 1265.9622 2.8620 0.0000 35033.6279 -53164.8998 306.9429 -88198.5277 -52982.0391 308.3712 -12142.9295 45.5913 456344.0668 -7.3083 -9.9402 SMD 2437400 -17.9312 -5.33296 -19.6109 0 -0 213.606 PRESSURE: 2437400 -11945.1 -21.096 -460.175 -21.096 -11951.6 85.0217 -448.475 100.356 -12988.4 GPRESSURE: 2437400 253.075 40.3664 -253.527 -49.6702 408.726 240.353 -350.256 161.211 -1112.64 PRESSAVG: 2437400 563.505 -35.7 -162.544 -35.7 429.348 -109.989 -148.13 -90.1626 -968.466 GPRESSAVG: 2437400 560.58 -42.6935 -158.646 -37.5261 435.099 -117.847 -158.663 -85.8689 -963.402 ENERGY: 2437400 6337.6780 12264.1102 4998.0779 260.6078 -113615.5836 1272.3942 2.7029 0.0000 35303.5867 -53176.4259 309.3081 -88480.0125 -52988.9675 309.0540 -12295.0269 -150.2810 455964.1485 8.1289 10.7590 SMD 2437500 -18.3845 -5.53001 -18.722 0 0 -95.5299 PRESSURE: 2437500 -11527.7 -94.9415 -334.131 -94.9415 -10934 -343.188 -304.002 -345.154 -12537.5 GPRESSURE: 2437500 724.771 10.3243 -229.367 66.4312 823.312 -206.582 -230.033 -131.483 -918.407 PRESSAVG: 2437500 557.833 67.9563 -243.02 67.9563 594.672 -13.8297 -221.388 -7.06233 -1138.42 GPRESSAVG: 2437500 569.925 70.0706 -240.887 61.2139 594.499 -6.55706 -218.722 -7.63157 -1147.46 ENERGY: 2437500 6400.9250 12169.0306 4986.8743 252.2297 -113568.1495 1418.9105 2.1055 0.0000 35234.1628 -53103.9111 308.6998 -88338.0739 -52917.4431 309.4682 -11666.3970 209.8921 455183.1091 4.6946 5.6546 SMD 2437600 -18.3584 -5.5338 -18.5225 0 0 -165.192 PRESSURE: 2437600 -11488.7 -151.989 -7.37253 -151.989 -11193.9 -120.85 10.5978 -120.884 -12607.6 GPRESSURE: 2437600 777.621 -150.37 -86.1821 79.0896 626.246 97.4702 -246.114 8.84914 -885.555 PRESSAVG: 2437600 507.414 22.7993 -117.423 22.7993 446.549 21.901 -95.0452 19.5051 -990.508 GPRESSAVG: 2437600 503.974 17.5357 -118.206 31.1764 449.496 25.8841 -100.723 10.8533 -989.797 ENERGY: 2437600 6339.2156 12198.2568 5026.9989 240.3378 -113237.7818 1162.3996 1.3095 0.0000 35095.9397 -53173.3239 307.4888 -88269.2636 -52984.2707 309.3115 -11763.3933 172.7704 455798.0851 -12.1816 -12.1092 SMD 2437700 -18.3734 -5.38121 -18.8775 0 0 -42.2036 PRESSURE: 2437700 -11508.9 -147.788 -331.226 -147.788 -11452.3 43.0087 -296.413 24.5944 -12443.9 GPRESSURE: 2437700 895.426 -96.9486 -312.527 -100.575 978.042 107.725 -279.746 -290.833 -622.518 PRESSAVG: 2437700 526.862 -52.2254 -156.699 -52.2254 523.818 42.7328 -142.428 40.9856 -1085.63 GPRESSAVG: 2437700 526.032 -53.0244 -148.637 -48.5939 525.089 37.2365 -146.616 42.4364 -1075.42 ENERGY: 2437700 6309.4212 12071.4799 5039.0445 252.6017 -113584.1879 1411.7246 2.2294 0.0000 35362.5761 -53135.1104 309.8249 -88497.6865 -52945.0707 309.0853 -11801.6994 416.9833 455097.6002 -11.6511 -8.0997 SMD 2437800 -17.6464 -5.04751 -18.8128 0 0 -65.015 PRESSURE: 2437800 -12108 -294.237 182.608 -294.237 -12333.5 1.09328 196.449 -2.03968 -13013.7 GPRESSURE: 2437800 482.611 -100.606 210.429 8.33893 128.62 -114.886 98.2545 -10.985 -1310.21 PRESSAVG: 2437800 478.261 78.5986 -28.7271 78.5986 610.87 -31.5328 -4.78521 -42.6893 -1031.08 GPRESSAVG: 2437800 478.876 81.5825 -34.8586 77.1419 611.773 -29.9563 -0.261827 -42.3039 -1035.95 ENERGY: 2437800 6358.0111 12183.1438 5108.7288 250.6532 -113344.5528 1185.2269 1.8005 0.0000 35116.2213 -53140.7672 307.6665 -88256.9885 -52959.8642 308.5887 -12485.0431 -232.9918 456095.7359 19.3515 18.2346 SMD 2437900 -18.0862 -5.15319 -19.2554 0 -0 88.3799 PRESSURE: 2437900 -12381.3 -106.135 -67.7792 -106.135 -11992.4 28.5668 -68.6495 28.6834 -13156.9 GPRESSURE: 2437900 536.174 50.5329 -81.103 68.8686 152.39 9.17985 96.061 -304.164 -1029.7 PRESSAVG: 2437900 511.226 -19.7965 -74.7933 -19.7965 498.857 0.282149 -61.8829 -9.08456 -1062.63 GPRESSAVG: 2437900 514.786 -18.71 -71.893 -36.1481 490.216 2.58674 -63.4348 2.38014 -1059.82 ENERGY: 2437900 6311.3338 12282.1900 5011.1048 240.9396 -113736.9534 1293.6166 1.2791 0.0000 35449.3031 -53147.1864 310.5847 -88596.4895 -52958.2345 308.4456 -12510.1883 -113.7134 454826.0223 -17.5147 -18.2738 SMD 2438000 -18.3743 -5.62994 -19.0005 0 0 -0.50911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2438000 -11627.8 86.6782 94.6486 86.6782 -11747.7 -250.733 96.7509 -253.52 -13046.3 GPRESSURE: 2438000 993.898 13.209 325.851 77.9805 655.385 -168.856 178.151 -331.952 -828.456 PRESSAVG: 2438000 702.674 151.818 -27.9279 151.818 589.928 -37.2432 -17.8476 -45.1125 -1203.51 GPRESSAVG: 2438000 695.096 143.484 -24.431 156.735 590.249 -38.734 -20.4307 -52.5868 -1202.85 TIMING: 2438000 CPU: 27037.6, 0.022914/step Wall: 27037.6, 0.022914/step, 30.6856 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2438000 6446.7198 12229.4804 4991.2184 235.1790 -113602.6270 1425.9220 0.2886 0.0000 35078.7901 -53195.0288 307.3385 -88273.8189 -53016.8535 308.3754 -12140.5977 273.6091 454957.2036 29.6988 27.4998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2438000 WRITING COORDINATES TO DCD FILE AT STEP 2438000 WRITING COORDINATES TO RESTART FILE AT STEP 2438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2438000 FINISHED WRITING RESTART VELOCITIES SMD 2438100 -18.152 -5.60875 -18.4717 0 0 -184.581 PRESSURE: 2438100 -11939.4 213.897 -203.898 213.897 -11850.4 159.376 -194.281 163.917 -13390 GPRESSURE: 2438100 683.287 90.4495 170.086 21.7089 505.416 3.44435 70.7319 47.5151 -1206.48 PRESSAVG: 2438100 646.728 98.3568 8.67848 98.3568 540.702 11.1235 26.3579 10.4297 -1168.31 GPRESSAVG: 2438100 648.708 92.0125 6.71943 101.728 548.225 4.32403 34.0813 8.63973 -1173.79 ENERGY: 2438100 6349.3111 12134.0023 5024.4589 216.6308 -113395.0371 1159.5882 0.9110 0.0000 35265.9654 -53244.1693 308.9785 -88510.1347 -53051.1836 308.4403 -12393.2871 -5.9257 456643.6309 6.3727 7.7133 SMD 2438200 -17.9145 -5.04266 -18.2159 0 0 -273.783 PRESSURE: 2438200 -11446.9 -352.221 -136.557 -352.221 -11528.4 -341.273 -117.188 -331.676 -13055.6 GPRESSURE: 2438200 924.195 -240.187 -74.386 -78.8763 946.683 -25.9951 -55.9938 -262.146 -1157.42 PRESSAVG: 2438200 685.9 85.1712 32.5658 85.1712 537.291 91.5181 46.7102 98.3297 -1221.71 GPRESSAVG: 2438200 680.946 106.948 36.1088 84.4581 537.803 93.9248 41.7695 102.418 -1216.58 ENERGY: 2438200 6320.3042 12213.3530 4976.5691 250.7517 -113559.6528 1379.5397 1.0856 0.0000 35140.4642 -53277.5853 307.8789 -88418.0495 -53099.0224 307.7861 -12010.3041 237.8193 455670.4857 0.4937 0.7227 SMD 2438300 -17.9053 -5.1131 -18.5872 0 0 -145.152 PRESSURE: 2438300 -12004.6 161.134 87.0893 161.134 -12107.4 90.0946 105.373 107.227 -13452.6 GPRESSURE: 2438300 355.754 125.806 282.136 191.896 180.083 98.1644 43.0924 137.854 -1454.33 PRESSAVG: 2438300 631.221 0.714227 25.9141 0.714227 567.242 40.1011 51.0609 51.5422 -1160.88 GPRESSAVG: 2438300 632.88 -13.3402 22.0037 -4.8897 566.308 38.9471 46.2007 44.8661 -1155.44 ENERGY: 2438300 6344.7226 12103.0275 5035.3155 245.8998 -113497.1825 1243.6468 1.7797 0.0000 35159.0694 -53363.7212 308.0419 -88522.7906 -53172.9572 307.6421 -12521.5303 -306.1643 455540.9100 12.5262 14.5827 SMD 2438400 -18.1655 -5.12726 -19.142 0 -0 47.2517 PRESSURE: 2438400 -11431.1 -107.923 -87.9511 -107.923 -11896 -348.707 -58.3846 -347.354 -12945.8 GPRESSURE: 2438400 841.822 -73.9202 -76.1799 -134.723 673.435 -267.674 8.68257 -178.856 -1191.25 PRESSAVG: 2438400 601.699 90.8559 16.62 90.8559 550.639 30.5212 41.4418 39.677 -1182.49 GPRESSAVG: 2438400 607.595 92.4641 12.6998 98.3268 541.504 27.5077 49.5509 37.2302 -1193.1 ENERGY: 2438400 6341.1796 12220.6866 5000.1165 249.9009 -113359.9505 1288.9201 0.9015 0.0000 34949.9202 -53308.3251 306.2095 -88258.2453 -53129.9605 307.7586 -12090.9630 108.0011 456247.5941 -10.0498 -14.6664 SMD 2438500 -18.1587 -5.01705 -19.417 0 -0 142.419 PRESSURE: 2438500 -11716.1 286.508 79.3178 286.508 -12141.8 -6.40195 114.48 -6.27534 -13271.5 GPRESSURE: 2438500 789.564 109.321 -5.70541 143.079 352.762 124.973 74.5258 283.656 -1167.82 PRESSAVG: 2438500 672.692 84.2367 15.0676 84.2367 585.974 48.6042 38.9551 57.4157 -1172.07 GPRESSAVG: 2438500 665.244 86.9855 18.3753 79.6334 588.271 61.3072 39.1292 68.1075 -1172.62 ENERGY: 2438500 6342.7599 12256.2564 5001.5735 234.1784 -113500.4994 1183.6621 1.5742 0.0000 35250.0347 -53230.4602 308.8389 -88480.4949 -53049.2505 307.8484 -12376.4714 -8.4969 456387.3331 28.8657 26.9644 SMD 2438600 -18.1334 -5.32667 -19.2781 0 -0 93.8345 PRESSURE: 2438600 -12012.8 278.135 160.877 278.135 -12042.4 -184.079 163.325 -168.29 -13231.7 GPRESSURE: 2438600 332.995 324.817 218.272 219.563 360.998 -75.8355 123.771 50.211 -965.374 PRESSAVG: 2438600 593.883 22.5411 -24.6351 22.5411 616.3 65.0369 -15.0035 74.9312 -1172.8 GPRESSAVG: 2438600 589.291 27.2652 -25.724 18.311 616.279 60.6522 -11.3947 72.3581 -1165.3 ENERGY: 2438600 6366.0830 12228.5778 4941.5563 252.6200 -113572.2493 1238.4672 1.2494 0.0000 35375.8038 -53167.8918 309.9408 -88543.6956 -52988.9291 309.4086 -12428.9674 -90.4602 455589.7424 12.4624 13.4235 SMD 2438700 -18.175 -5.70753 -19.2833 0 -0 95.2912 PRESSURE: 2438700 -11695.6 16.5886 -130.691 16.5886 -11455 26.8571 -131.481 53.565 -13266.4 GPRESSURE: 2438700 393.989 -11.5694 9.84001 155.096 635.654 179.182 -286.964 257.225 -1012.66 PRESSAVG: 2438700 561.658 23.0217 -23.0146 23.0217 587.743 78.4604 -22.7225 97.4231 -1138.01 GPRESSAVG: 2438700 566.773 17.8253 -12.8581 27.7744 584.933 71.0858 -29.3051 94.5013 -1147 ENERGY: 2438700 6314.8262 12197.5057 4975.3403 257.8011 -113487.3226 1249.5633 2.2715 0.0000 35291.3922 -53198.6223 309.2012 -88490.0145 -53007.7256 308.7254 -12139.0043 5.6597 454973.9914 3.7954 1.5684 SMD 2438800 -18.1542 -5.53113 -18.8383 0 0 -59.6582 PRESSURE: 2438800 -11742.9 60.9625 -163.744 60.9625 -11495.4 -113.299 -169.143 -92.9042 -14101.8 GPRESSURE: 2438800 292.187 3.83562 -6.49807 263.468 500.912 -14.68 -150.408 82.3622 -1694 PRESSAVG: 2438800 555.761 5.27255 -113.629 5.27255 631.925 10.8773 -111.726 33.8983 -1211.43 GPRESSAVG: 2438800 556.998 6.16397 -126.241 3.54811 637.563 20.8211 -101.995 40.4513 -1207.5 ENERGY: 2438800 6418.2630 12218.4262 5002.1108 245.4404 -113262.8563 1006.6875 1.5270 0.0000 35217.1029 -53153.2985 308.5504 -88370.4014 -52969.3274 309.1182 -12446.7092 -300.3019 455488.5251 -7.9153 -4.3132 SMD 2438900 -18.0302 -5.11732 -18.9255 0 0 -29.6852 PRESSURE: 2438900 -11330.5 184.647 -263.707 184.647 -11122.9 351.481 -268.989 370.495 -13175.5 GPRESSURE: 2438900 723.238 -62.5486 -248.569 24.7846 981.802 295.954 -244.704 448.836 -1173.01 PRESSAVG: 2438900 442.83 12.3521 -92.9274 12.3521 748.459 14.1504 -95.5806 27.2737 -1174.24 GPRESSAVG: 2438900 449.266 12.9137 -86.2694 21.1127 743.252 6.37018 -101.89 36.4189 -1172.7 ENERGY: 2438900 6321.9796 12208.2087 4978.5084 238.2889 -113276.7483 1096.8672 1.3064 0.0000 35319.7565 -53111.8326 309.4497 -88431.5892 -52926.0654 309.6391 -11876.3184 177.3418 455053.2462 5.6830 6.6066 SMD 2439000 -18.1509 -5.28709 -19.3274 0 -0 109.562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2439000 -11556.8 260.491 -59.7416 260.491 -11471.6 -56.4067 -61.9403 -49.7119 -13140.9 GPRESSURE: 2439000 709.614 57.6014 -162.013 188.353 694.188 206.366 -190.427 36.7785 -1090.41 PRESSAVG: 2439000 530.171 -12.1329 -127.863 -12.1329 643.176 -87.5075 -125.765 -80.7975 -1154.37 GPRESSAVG: 2439000 531.332 -18.618 -134.583 -19.7648 649.861 -81.5427 -127.611 -92.3476 -1159.47 TIMING: 2439000 CPU: 27060.5, 0.0228991/step Wall: 27060.5, 0.0228991/step, 30.6593 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2439000 6361.6475 12194.7194 5013.0660 249.3670 -113485.7841 1366.9840 0.2842 0.0000 35201.8179 -53097.8982 308.4164 -88299.7162 -52914.4429 309.4074 -12056.4612 104.4649 454198.0036 6.3262 7.2414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2439000 WRITING COORDINATES TO DCD FILE AT STEP 2439000 WRITING COORDINATES TO RESTART FILE AT STEP 2439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2439000 FINISHED WRITING RESTART VELOCITIES SMD 2439100 -18.0804 -5.18888 -19.0557 0 -0 14.8435 PRESSURE: 2439100 -12434.2 143.382 -271.635 143.382 -11522.4 -272.497 -267.49 -264.244 -13662.5 GPRESSURE: 2439100 131.246 87.543 -389.87 146.518 537.564 117.579 -404.115 -316.399 -1538.56 PRESSAVG: 2439100 534.877 -15.299 -49.3098 -15.299 654.728 -123.542 -38.9752 -119.338 -1227.76 GPRESSAVG: 2439100 529.69 -6.42773 -59.361 -22.6528 654.447 -121.735 -34.9952 -125.555 -1229.84 ENERGY: 2439100 6257.2677 12231.3010 5003.1275 241.6151 -113178.3950 1018.9543 0.8978 0.0000 35316.3652 -53108.8664 309.4200 -88425.2316 -52923.7206 309.2367 -12539.6715 -289.9158 456090.9972 -12.7180 -15.2345 SMD 2439200 -18.197 -5.33962 -18.8965 0 0 -40.8122 PRESSURE: 2439200 -11286.9 -83.7075 -57.3125 -83.7075 -11108.1 -42.8434 -43.4541 -43.4525 -12935.1 GPRESSURE: 2439200 1051.51 25.6089 -90.58 -32.7247 871.886 -57.1385 -192.587 85.6863 -966.301 PRESSAVG: 2439200 620.047 -58.3386 -104.737 -58.3386 611.934 -110.687 -97.3848 -104.717 -1184.21 GPRESSAVG: 2439200 620.273 -57.5623 -90.0702 -57.5095 604.628 -113.709 -98.1924 -101.444 -1184.39 ENERGY: 2439200 6370.3356 12291.9544 5014.9457 238.9836 -113542.9548 1401.2346 0.9771 0.0000 35005.2730 -53219.2509 306.6944 -88224.5239 -53038.0844 308.2835 -11776.7147 319.0305 454946.8895 15.9249 13.5026 LDB: ============= START OF LOAD BALANCING ============== 27072.7 LDB: ============== END OF LOAD BALANCING =============== 27072.7 SMD 2439300 -18.3937 -5.54636 -19.1701 0 -0 53.8641 PRESSURE: 2439300 -11670.6 -265.643 42.4056 -265.643 -11339 -238.416 68.9107 -250.448 -13856.9 GPRESSURE: 2439300 776.841 4.79312 38.8187 -119.091 607.436 -158.362 45.1362 -166.39 -1446.88 PRESSAVG: 2439300 658.132 -38.9038 -154.92 -38.9038 496.078 -187.066 -130.017 -198.212 -1212.33 GPRESSAVG: 2439300 655.214 -38.9388 -155.712 -30.2976 498.487 -186.589 -123.483 -198.131 -1202.75 ENERGY: 2439300 6298.9253 12208.7737 4987.1289 246.4134 -113524.4323 1157.7865 0.5025 0.0000 35354.9542 -53269.9479 309.7581 -88624.9021 -53083.9296 308.8087 -12288.8267 -20.8673 454295.5883 -19.3738 -16.3512 LDB: ============= START OF LOAD BALANCING ============== 27075 LDB: TIME 27075 LOAD: AVG 1.5119 MAX 1.53849 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22843 LDB: TIME 27075 LOAD: AVG 1.5119 MAX 1.53849 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22843 LDB: ============== END OF LOAD BALANCING =============== 27075.1 SMD 2439400 -17.9291 -5.68232 -19.4499 0 -0 150.744 PRESSURE: 2439400 -11432.5 -235.109 28.1227 -235.109 -11325.2 -356.094 31.8466 -351.145 -12963.5 GPRESSURE: 2439400 799.375 -104.937 41.9915 -70.059 710.045 -258.316 102.024 -290.174 -930.246 PRESSAVG: 2439400 641.492 -94.8617 -111.831 -94.8617 601.679 -207.705 -99.034 -209.679 -1221.74 GPRESSAVG: 2439400 644.72 -96.5846 -114.287 -90.8813 604.169 -205.942 -107.956 -204.621 -1223.41 ENERGY: 2439400 6261.7655 12152.1008 5026.4748 250.5218 -113514.0573 1231.9428 0.3713 0.0000 35290.0578 -53300.8224 309.1895 -88590.8803 -53106.3984 309.1474 -11907.0414 193.0580 454200.7438 7.1450 8.4919 SMD 2439500 -18.3726 -5.76938 -18.8035 0 0 -74.1549 PRESSURE: 2439500 -11224.4 208.775 -361.186 208.775 -11659.8 -140.594 -352.921 -140.505 -13406.9 GPRESSURE: 2439500 917.37 6.75881 19.573 113.739 407.308 -260.125 14.0952 -158.859 -1266.88 PRESSAVG: 2439500 535.657 2.35574 -108.214 2.35574 556.857 -105.576 -102.99 -102.456 -1142.35 GPRESSAVG: 2439500 534.647 5.10995 -101.769 -8.09292 563.922 -114.309 -99.4437 -107.685 -1143.66 ENERGY: 2439500 6382.6908 12142.4777 4992.9024 259.1774 -113642.8720 1288.5744 0.9405 0.0000 35211.5520 -53364.5568 308.5017 -88576.1088 -53181.6922 308.7658 -12097.0336 19.2668 453519.5828 -16.6102 -15.0294 SMD 2439600 -17.9826 -5.73662 -18.9244 0 0 -32.5246 PRESSURE: 2439600 -12084.5 105.831 37.0427 105.831 -11679.1 -96.5946 54.1533 -88.9499 -13157.9 GPRESSURE: 2439600 497.964 137.554 151.319 86.1713 647.35 49.1351 25.8502 15.3137 -993.044 PRESSAVG: 2439600 593.878 41.926 1.54827 41.926 551.607 -135.223 14.9144 -131.058 -1163.02 GPRESSAVG: 2439600 592.321 44.4685 -4.28917 36.7209 547.34 -128.984 6.43049 -132.096 -1154.01 ENERGY: 2439600 6416.3855 12091.2471 5014.7382 240.8851 -113581.6088 1241.0276 1.9065 0.0000 35314.5065 -53260.9122 309.4037 -88575.4187 -53079.0521 308.6503 -12307.1954 50.7567 454453.0035 -5.8451 -4.7817 SMD 2439700 -17.7454 -5.74677 -18.7579 0 0 -90.7193 PRESSURE: 2439700 -11712.7 143.35 -88.1547 143.35 -11643.8 190.431 -67.2927 202.886 -13420.7 GPRESSURE: 2439700 641.637 135.949 -37.154 322.817 657.819 340.138 -95.7758 69.5135 -1276.23 PRESSAVG: 2439700 582.825 -22.173 18.1291 -22.173 547.658 50.3144 37.9507 63.9204 -1132.35 GPRESSAVG: 2439700 576.286 -26.83 5.85777 -12.7748 552.267 47.4589 40.814 61.8564 -1138.38 ENERGY: 2439700 6176.5545 12131.5067 5014.8382 250.5922 -113507.0710 1339.4048 3.5100 0.0000 35341.7095 -53248.9552 309.6421 -88590.6646 -53057.7393 308.6314 -12259.0498 7.7432 455059.7285 -0.6208 -3.2769 SMD 2439800 -18.1424 -5.79207 -18.7117 0 0 -107.105 PRESSURE: 2439800 -12146 239.068 -334.734 239.068 -11937.4 -298.99 -312.852 -293.379 -13774.4 GPRESSURE: 2439800 295.252 217.325 -346.204 268.798 434.269 -217.181 -135.711 -251.324 -1678.93 PRESSAVG: 2439800 495.964 104.046 29.5063 104.046 707.226 -107.407 50.51 -100.428 -1177.22 GPRESSAVG: 2439800 499.002 98.1692 39.4264 113.461 708.517 -109.511 50.6534 -98.239 -1188.7 ENERGY: 2439800 6424.5588 12291.5705 4965.8424 245.8598 -113560.3849 1394.1075 3.1859 0.0000 35046.4514 -53188.8085 307.0552 -88235.2599 -53008.2536 308.9902 -12619.2695 -316.4715 455460.5833 8.6559 6.2737 SMD 2439900 -18.3037 -5.75868 -19.0882 0 -0 23.3536 PRESSURE: 2439900 -11583.5 -37.643 -18.9484 -37.643 -11479.5 -38.5842 -7.9594 -31.627 -13163.9 GPRESSURE: 2439900 764.923 -28.3701 -176.968 -18.7708 932.806 -67.6657 11.9215 -76.7636 -1024.72 PRESSAVG: 2439900 569 9.86802 -37.998 9.86802 677.095 23.21 -10.6248 25.5346 -1194.35 GPRESSAVG: 2439900 566.724 16.6548 -36.6948 3.38884 672.002 21.7243 -6.64999 22.1219 -1188.08 ENERGY: 2439900 6333.9069 12234.5741 4968.9585 247.5176 -113575.1299 1264.3083 1.3034 0.0000 35314.5261 -53210.0350 309.4039 -88524.5611 -53028.9698 309.4776 -12075.6324 224.3379 455615.5868 17.2488 16.8830 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2440000 -18.0888 -5.9644 -18.971 0 0 -17.7175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2440000 -11425.3 -150.1 -200.639 -150.1 -11516.4 -167.539 -188.567 -155.664 -13400.2 GPRESSURE: 2440000 638.542 -168.66 -138.094 -219.272 642.495 -166.62 -73.9655 -112.898 -1105.1 PRESSAVG: 2440000 598.4 78.4741 20.7663 78.4741 549.599 -56.6211 31.0349 -45.9073 -1242.73 GPRESSAVG: 2440000 599.184 79.7117 9.36654 75.0682 553.859 -51.5036 24.6114 -44.0808 -1238.65 TIMING: 2440000 CPU: 27083.5, 0.022964/step Wall: 27083.5, 0.022964/step, 30.7398 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440000 6382.0729 12112.1680 5006.7362 243.2599 -113619.9328 1229.9987 1.5749 0.0000 35480.0432 -53164.0790 310.8541 -88644.1222 -52979.4370 309.9585 -12113.9397 58.6444 455306.7950 -31.5772 -28.5359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2440000 WRITING COORDINATES TO DCD FILE AT STEP 2440000 WRITING COORDINATES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART VELOCITIES SMD 2440100 -18.107 -6.06129 -19.1787 0 -0 54.0962 PRESSURE: 2440100 -11387.5 151.748 -27.6907 151.748 -11626.6 147.936 -16.695 161.771 -13484.1 GPRESSURE: 2440100 577.827 105.109 66.997 3.10529 632.993 98.4955 59.1965 15.6703 -1308.31 PRESSAVG: 2440100 659.142 68.2011 -69.1698 68.2011 611.551 -6.83695 -60.1702 6.78643 -1251.43 GPRESSAVG: 2440100 661.061 75.6143 -58.6275 67.1426 602.669 -7.60668 -51.258 10.4142 -1247.42 ENERGY: 2440100 6380.6636 12240.9161 4994.5229 247.2052 -113033.5724 1050.1281 2.0430 0.0000 34992.6110 -53125.4825 306.5835 -88118.0934 -52936.5409 308.4511 -12166.0775 -32.4957 455879.5253 6.4218 5.4379 SMD 2440200 -18.4948 -6.21824 -19.2329 0 -0 72.5679 PRESSURE: 2440200 -11471.8 435.946 317.492 435.946 -12407.5 -197.562 331.288 -182.99 -13971.5 GPRESSURE: 2440200 690.737 171.488 144.136 276.78 240.74 -168.45 46.3253 -1.17471 -1690.12 PRESSAVG: 2440200 617.222 71.3819 14.0834 71.3819 607.856 -33.7759 24.1823 -20.1291 -1176.08 GPRESSAVG: 2440200 619.602 62.5212 8.80127 75.6216 610.518 -39.93 18.7913 -24.7427 -1169.99 ENERGY: 2440200 6402.2337 12144.1161 5030.3958 276.1064 -113359.8088 1238.8108 1.4128 0.0000 35170.4899 -53096.2432 308.1420 -88266.7332 -52913.0296 308.4027 -12616.9250 -252.8806 455945.4292 16.3330 20.0429 SMD 2440300 -18.6046 -6.46901 -18.9582 0 0 -23.2045 PRESSURE: 2440300 -11541.1 297.982 -71.7403 297.982 -11421.3 -139.005 -55.6264 -123.296 -13257.4 GPRESSURE: 2440300 652.08 215.228 -78.6922 189.627 974.147 -84.23 -91.0312 -76.2964 -1153.83 PRESSAVG: 2440300 643.953 138.456 78.5752 138.456 616.433 75.3275 104.694 83.9276 -1247.26 GPRESSAVG: 2440300 641.059 138.68 76.7158 131.982 613.012 68.4977 95.9431 90.303 -1257.44 ENERGY: 2440300 6405.0032 12368.9747 5007.6920 248.8389 -113682.3734 1329.6718 1.5434 0.0000 35147.7599 -53172.8894 307.9428 -88320.6493 -52990.6121 308.6859 -12073.2735 157.4645 454645.7551 4.3749 -1.1245 SMD 2440400 -18.3955 -5.78609 -19.1022 0 -0 26.4851 PRESSURE: 2440400 -12367.6 142.484 -31.0397 142.484 -12287 269.52 -3.35956 275.767 -13674.9 GPRESSURE: 2440400 14.3069 134.987 -139.52 119.273 -21.2565 313.551 25.1678 234.105 -1867.64 PRESSAVG: 2440400 702.827 38.8553 -36.9142 38.8553 577.756 -32.4827 -14.5854 -18.4288 -1169.38 GPRESSAVG: 2440400 701.546 23.6733 -27.2184 50.4266 584.789 -20.5138 -10.4946 -23.011 -1164.07 ENERGY: 2440400 6443.5557 12160.5163 4997.8810 256.0940 -113153.4268 1053.7553 1.6794 0.0000 35005.6052 -53234.3398 306.6973 -88239.9450 -53052.9882 309.2595 -12776.5091 -624.8618 455328.6691 37.0684 40.7547 SMD 2440500 -17.5503 -5.70843 -19.326 0 -0 103.873 PRESSURE: 2440500 -11850.4 249.965 68.6964 249.965 -11404.9 -49.0496 78.483 -34.8201 -13210.1 GPRESSURE: 2440500 786.594 -57.2719 140.293 191.806 651.271 -207.979 -3.36554 -74.4028 -1064.35 PRESSAVG: 2440500 606.631 115.148 -47.7112 115.148 593.937 12.6619 -34.4617 25.1793 -1180.65 GPRESSAVG: 2440500 616.905 136.262 -48.3343 106.749 589.548 3.28901 -30.9047 18.2697 -1188.14 ENERGY: 2440500 6401.5051 12229.1589 4995.5148 250.9617 -113278.1366 1075.1338 1.2827 0.0000 35200.5214 -53124.0582 308.4051 -88324.5796 -52943.3623 308.8149 -12155.1269 124.5040 454679.2832 6.6404 6.1049 SMD 2440600 -18.2481 -5.3457 -18.7145 0 0 -108.904 PRESSURE: 2440600 -11870.3 220.149 391.225 220.149 -12088.9 -160.671 436.904 -170.491 -12815.3 GPRESSURE: 2440600 515.371 140.598 215.648 46.7506 473.732 -20.8714 280.166 -107.687 -570.342 PRESSAVG: 2440600 662.897 12.2795 78.8541 12.2795 529.099 -101.001 96.3128 -94.7412 -1089.51 GPRESSAVG: 2440600 656.453 7.10857 80.0041 17.601 525.51 -97.3564 99.0245 -89.6894 -1089.88 ENERGY: 2440600 6343.7082 12137.1845 5008.2932 259.5076 -113273.1386 1015.5405 1.2738 0.0000 35361.4011 -53146.2298 309.8146 -88507.6308 -52956.6947 309.7273 -12258.1893 139.5871 454445.7753 34.1607 30.6936 SMD 2440700 -17.7503 -5.40047 -19.2448 0 -0 74.9633 PRESSURE: 2440700 -11388.4 125.74 -362.317 125.74 -11270.4 161.313 -358.97 170.176 -13048.5 GPRESSURE: 2440700 578.255 88.0779 -260.361 129.174 854.054 207.208 -112.823 98.554 -1135.34 PRESSAVG: 2440700 641.83 69.2498 39.3338 69.2498 414.669 -4.82051 60.7596 -2.183 -1065.69 GPRESSAVG: 2440700 632.945 62.4869 40.7015 70.2715 424.479 -3.38283 63.4653 0.453868 -1067.7 ENERGY: 2440700 6334.1150 12212.3392 4963.7327 250.7453 -113239.6177 1094.1649 0.5355 0.0000 35304.0051 -53079.9800 309.3117 -88383.9851 -52894.2697 308.8783 -11902.4588 98.9904 454928.0112 -3.0638 -3.4262 SMD 2440800 -17.6546 -5.56254 -19.8503 0 -0 284.974 PRESSURE: 2440800 -11818.2 0.461511 -47.4566 0.461511 -11182.6 42.6282 -48.9814 51.1698 -12432 GPRESSURE: 2440800 600.586 22.2915 -81.8398 93.4513 742.821 131.027 -142.587 19.5537 -832.808 PRESSAVG: 2440800 539.15 75.9087 -114.141 75.9087 534.62 -82.1937 -114.538 -74.5035 -1025.52 GPRESSAVG: 2440800 543.759 83.5463 -123.22 69.6684 534.399 -83.8451 -120.36 -71.1144 -1026.47 ENERGY: 2440800 6288.4153 12203.8266 4935.0889 283.8428 -113354.0186 1041.1007 0.4171 0.0000 35460.6955 -53140.6317 310.6846 -88601.3272 -52957.5024 309.0043 -11810.9371 170.1999 454406.0413 16.0850 17.2296 SMD 2440900 -18.0137 -5.90298 -19.0388 0 -0 2.70824 PRESSURE: 2440900 -11793 -35.244 27.3106 -35.244 -12041.3 -224.211 31.8013 -226.69 -12981 GPRESSURE: 2440900 737.903 91.6893 52.9597 18.0728 382.639 -202.844 -18.8266 13.6356 -1047.44 PRESSAVG: 2440900 578.298 44.7554 8.04366 44.7554 517.503 -248.511 11.4889 -243.908 -1129.25 GPRESSAVG: 2440900 586.099 53.5171 5.59997 48.4554 510.364 -244.475 21.7034 -240.113 -1121.51 ENERGY: 2440900 6346.5743 12156.5750 5059.1222 254.4492 -113516.9921 1335.3676 0.5794 0.0000 35285.3677 -53078.9566 309.1484 -88364.3243 -52894.3956 309.3420 -12271.7776 24.3678 455308.4552 -11.1507 -8.3490 SMD 2441000 -18.4234 -5.80733 -18.3562 0 0 -234.783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2441000 -11347.9 -24.5343 -91.051 -24.5343 -11013.5 -628.206 -61.2406 -641.165 -13199.8 GPRESSURE: 2441000 710.529 -91.4883 -105.191 122.602 1083.39 -423.222 -132.618 -293.367 -1225.16 PRESSAVG: 2441000 644.885 65.1335 -37.3997 65.1335 462.951 -106.237 -25.8651 -110.52 -1153.33 GPRESSAVG: 2441000 641.216 58.0651 -31.8244 78.7798 468.165 -102.031 -39.6511 -112.743 -1152.29 TIMING: 2441000 CPU: 27106.4, 0.0229102/step Wall: 27106.4, 0.0229102/step, 30.6615 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2441000 6364.5675 12183.0689 5044.4756 270.4254 -113578.7207 1575.0855 0.9744 0.0000 35180.7841 -52959.3394 308.2321 -88140.1234 -52774.6494 309.4223 -11853.7497 189.5868 455108.4132 -15.1655 -14.3035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2441000 WRITING COORDINATES TO DCD FILE AT STEP 2441000 WRITING COORDINATES TO RESTART FILE AT STEP 2441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2441000 FINISHED WRITING RESTART VELOCITIES SMD 2441100 -17.9821 -5.67288 -18.3099 0 0 -251.216 PRESSURE: 2441100 -11014.7 -128.739 -32.1627 -128.739 -11841.7 145.276 -21.1541 150.762 -13436.5 GPRESSURE: 2441100 1210.49 67.3685 -156.447 52.551 593.633 138.912 -98.2669 176.759 -1547.1 PRESSAVG: 2441100 782.316 49.8829 -83.504 49.8829 509.815 -187.344 -65.0809 -186.19 -1230.97 GPRESSAVG: 2441100 787.921 45.0444 -79.5504 32.7568 502.498 -191.67 -59.9691 -194.634 -1239.18 ENERGY: 2441100 6399.2783 12123.2401 5033.0756 260.5771 -113101.7183 1186.5366 0.7614 0.0000 35213.0132 -52885.2358 308.5145 -88098.2491 -52704.0275 309.4353 -12097.6274 85.6763 455576.3804 20.3853 17.0791 SMD 2441200 -17.6946 -5.71266 -18.6092 0 0 -147.57 PRESSURE: 2441200 -11607.6 -75.472 68.9076 -75.472 -12296.5 -181.074 76.4718 -167.146 -13362.3 GPRESSURE: 2441200 711.94 -45.6483 -63.3222 -28.0763 410.192 -28.3381 45.0867 79.2727 -1038.75 PRESSAVG: 2441200 831.518 33.7069 9.52778 33.7069 489.05 -102.506 17.356 -95.2392 -1303.88 GPRESSAVG: 2441200 826.347 29.8661 5.74252 42.9757 494.312 -92.6108 21.2302 -96.076 -1292.84 ENERGY: 2441200 6314.7371 12148.0642 5019.0783 255.0952 -113470.6084 1316.6637 1.1910 0.0000 35493.3802 -52922.3987 310.9709 -88415.7790 -52728.4011 309.1287 -12422.1329 27.7935 455513.5570 5.5630 9.2714 SMD 2441300 -17.7646 -5.56605 -18.7098 0 0 -112.978 PRESSURE: 2441300 -11322.2 -164.156 -176.795 -164.156 -11413.3 -425.005 -168.716 -411.349 -12885.1 GPRESSURE: 2441300 1150.81 -82.9333 -158.755 -202.85 923.162 -287.311 -173.369 -83.2104 -795.273 PRESSAVG: 2441300 640.981 -59.1822 -20.6991 -59.1822 523.368 -119.789 -12.1337 -105.091 -1231.83 GPRESSAVG: 2441300 640.445 -57.3539 -13.7861 -62.4964 521.552 -131.412 -15.2579 -88.3801 -1241.37 ENERGY: 2441300 6419.9922 12260.2874 5011.5773 266.1074 -113268.3099 1238.7974 1.4521 0.0000 35205.0773 -52865.0189 308.4450 -88070.0961 -52685.5357 310.5704 -11873.5305 426.2339 455202.3457 -22.4933 -26.4590 SMD 2441400 -17.881 -5.2997 -18.5372 0 0 -173.291 PRESSURE: 2441400 -11202 196.375 -123.929 196.375 -11619.1 156.39 -111.262 163.541 -13120.7 GPRESSURE: 2441400 1045.95 118.749 97.7469 203.626 784.769 74.3418 -215.656 302.723 -821.662 PRESSAVG: 2441400 773.376 10.2139 -4.58072 10.2139 384.196 -118.907 7.70746 -108.059 -1217.86 GPRESSAVG: 2441400 769.502 7.03658 -12.3446 6.49547 387.63 -118.058 9.85818 -129.777 -1217.91 ENERGY: 2441400 6473.7961 12219.0718 5049.2906 266.5507 -113780.1169 1595.2982 1.8807 0.0000 35196.0373 -52978.1915 308.3658 -88174.2287 -52797.9974 309.9303 -11980.6108 336.3536 454421.0865 -20.0962 -20.2599 SMD 2441500 -17.8557 -5.6101 -18.1096 0 0 -322.169 PRESSURE: 2441500 -11104.1 224.819 -24.7478 224.819 -11990.7 -384.33 -5.19161 -383.297 -13557.1 GPRESSURE: 2441500 702.811 270.286 131.471 35.3941 391.997 -293.894 38.2742 -260.348 -1311.95 PRESSAVG: 2441500 727.181 63.3876 74.4296 63.3876 443.986 -36.6113 90.2596 -37.4936 -1206.53 GPRESSAVG: 2441500 729.96 69.4461 73.728 65.9795 442.717 -47.3096 98.5748 -28.9604 -1205.25 ENERGY: 2441500 6387.0570 12195.4757 5065.5456 250.6661 -113014.1393 893.5191 2.7763 0.0000 35173.0677 -53046.0319 308.1645 -88219.0996 -52860.2506 309.4636 -12217.3244 -72.3815 455363.0180 -11.7866 -10.8573 SMD 2441600 -17.7367 -6.36382 -18.6528 0 0 -133.821 PRESSURE: 2441600 -11161.8 -49.8397 148.175 -49.8397 -11625.1 -46.0888 159.216 -45.0233 -12983.1 GPRESSURE: 2441600 764.793 -91.078 75.0475 -2.27696 523.246 -11.9518 -28.9795 -56.4438 -1085.03 PRESSAVG: 2441600 686.952 90.2603 40.5227 90.2603 581.375 -110.468 59.0229 -110.019 -1191.52 GPRESSAVG: 2441600 689.705 96.6825 38.8673 88.0599 576.267 -98.0523 49.2681 -114.965 -1192.84 ENERGY: 2441600 6275.2347 12147.1820 4990.5691 229.4461 -113198.8650 1204.3968 0.9290 0.0000 35271.3735 -53079.7338 309.0258 -88351.1073 -52894.3376 309.3960 -11923.3445 67.6709 455182.5806 25.6017 24.3761 SMD 2441700 -17.6052 -6.11864 -19.0203 0 0 -6.49494 PRESSURE: 2441700 -11569.2 333.059 73.1987 333.059 -11392.4 -91.9602 83.4591 -85.8471 -13313 GPRESSURE: 2441700 678.98 435.955 -72.7905 280.844 659.572 -20.6389 91.0193 -34.1603 -1259.75 PRESSAVG: 2441700 708.274 11.3153 72.8489 11.3153 584.222 -157.29 82.8103 -147.292 -1334.84 GPRESSAVG: 2441700 707.35 4.93112 74.4853 14.3722 590.639 -158.322 81.2794 -142.929 -1334.48 ENERGY: 2441700 6472.1353 12121.2047 4912.5500 244.6080 -113660.9346 1353.5643 0.7728 0.0000 35499.8125 -53056.2870 311.0273 -88556.0994 -52872.5426 309.4754 -12091.5551 26.2668 455541.8617 -14.1153 -12.1622 SMD 2441800 -18.1605 -5.48982 -18.8492 0 0 -66.2829 PRESSURE: 2441800 -11208.6 45.7928 -319.568 45.7928 -11817.7 -327.293 -308.037 -306.167 -13399.5 GPRESSURE: 2441800 902.949 217.636 -182.559 246.165 549.252 -111.139 -260.186 -46.1678 -1362.53 PRESSAVG: 2441800 813.104 57.4146 6.49088 57.4146 490.217 -102.657 15.5088 -86.764 -1338.05 GPRESSAVG: 2441800 813.64 61.0648 9.99408 61.7695 486.396 -108.426 28.8301 -80.8911 -1333.3 ENERGY: 2441800 6396.0965 12266.5908 5001.2533 248.9795 -113229.7497 1188.7977 2.2238 0.0000 35181.4935 -52944.3146 308.2384 -88125.8081 -52761.8493 309.3343 -12141.9374 29.8907 455444.1882 -11.5758 -11.0893 SMD 2441900 -18.0934 -5.3475 -18.9931 0 0 -16.6496 PRESSURE: 2441900 -11281.1 -224.524 103.079 -224.524 -12046.5 -3.43862 107.285 6.62371 -13216.5 GPRESSURE: 2441900 745.664 -70.1719 69.7533 -87.1217 221.955 22.6518 247.898 -111.085 -1013.86 PRESSAVG: 2441900 742.509 84.1443 73.4712 84.1443 552.906 -162.473 82.9876 -147.874 -1210.84 GPRESSAVG: 2441900 740.901 79.7929 74.9939 82.1604 550.665 -160.674 72.67 -148.373 -1208.06 ENERGY: 2441900 6306.8854 12263.5908 4942.5960 246.0752 -113368.2357 1154.0922 1.4696 0.0000 35451.3983 -53002.1282 310.6031 -88453.5265 -52815.5354 309.7009 -12181.3844 -15.4122 455462.5538 28.1920 27.8343 SMD 2442000 -18.1035 -5.56784 -19.2211 0 -0 62.2319 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2442000 -10932.5 -157.908 -136.551 -157.908 -11915.9 -97.1722 -127.934 -84.4072 -13526.7 GPRESSURE: 2442000 1074.13 -220.08 -107.264 -27.3733 643.068 -242.036 -171.695 -129.408 -1052.72 PRESSAVG: 2442000 721.042 83.7823 13.8201 83.7823 457.339 -140.352 26.808 -135.22 -1224.6 GPRESSAVG: 2442000 724.554 83.8259 14.5475 83.4872 455.904 -139.174 28.5424 -143.468 -1228.1 TIMING: 2442000 CPU: 27129.3, 0.0229756/step Wall: 27129.3, 0.0229756/step, 30.7426 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2442000 6331.8951 12167.6907 5008.3852 239.0162 -113440.2760 1175.3012 1.1542 0.0000 35432.1534 -53084.6798 310.4345 -88516.8333 -52890.1504 309.1052 -12125.0568 221.4936 454774.3568 -15.4071 -15.8817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2442000 WRITING COORDINATES TO DCD FILE AT STEP 2442000 WRITING COORDINATES TO RESTART FILE AT STEP 2442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2442000 FINISHED WRITING RESTART VELOCITIES SMD 2442100 -18.5067 -6.16058 -19.01 0 0 -11.4674 PRESSURE: 2442100 -11088.9 200.925 -241.649 200.925 -11800.8 -376.472 -226.077 -378.509 -12682.2 GPRESSURE: 2442100 898.412 124.57 -52.3419 64.5243 590.678 -301.095 -52.4296 -299.132 -735.816 PRESSAVG: 2442100 773.446 29.5927 -92.2725 29.5927 521.34 -123.326 -72.9844 -118.659 -1303.38 GPRESSAVG: 2442100 773.946 23.3359 -102.262 32.9325 526.191 -121.38 -75.6002 -113.855 -1304.36 ENERGY: 2442100 6336.9227 12283.9424 5059.1935 243.2835 -113454.0150 1221.6542 1.3494 0.0000 35305.1927 -53002.4766 309.3221 -88307.6693 -52820.4345 308.3135 -11857.2695 251.0912 453467.2803 -2.8647 -1.4076 SMD 2442200 -17.9578 -6.1939 -18.8932 0 0 -52.3994 PRESSURE: 2442200 -11465.7 126.184 321.194 126.184 -11906 -224.943 332.491 -221.034 -13858.4 GPRESSURE: 2442200 480.856 46.1763 411.599 51.2105 110.11 -311.155 240.176 48.3235 -1731.85 PRESSAVG: 2442200 798.635 101.078 58.2257 101.078 400.427 -120.895 72.0574 -118.82 -1242.93 GPRESSAVG: 2442200 794.487 103.773 62.0831 90.165 397.638 -125.587 76.3856 -105.643 -1236.55 ENERGY: 2442200 6502.6885 12118.2485 5003.4418 248.8066 -113196.6723 1078.0670 1.0099 0.0000 35258.6172 -52985.7928 308.9141 -88244.4100 -52802.5055 309.3071 -12410.0005 -380.2944 455612.9942 -14.6212 -14.8094 SMD 2442300 -18.2399 -6.1707 -18.7997 0 0 -85.2065 PRESSURE: 2442300 -10834.8 305.357 -349.731 305.357 -11431.2 -205.801 -337.418 -197.968 -13526.7 GPRESSURE: 2442300 1155.44 193.43 -81.0788 215.231 654.161 -16.0297 -204.854 -56.2859 -1322.19 PRESSAVG: 2442300 830.676 71.7081 14.4435 71.7081 461.875 12.0789 26.4817 16.1085 -1210.96 GPRESSAVG: 2442300 833.398 68.1377 19.8033 78.0278 466.874 23.8175 30.7048 1.3852 -1212.15 ENERGY: 2442300 6318.6785 12247.5941 4996.5712 224.2194 -113307.3184 1219.1470 1.5693 0.0000 35306.0708 -52993.4680 309.3298 -88299.5388 -52803.7580 310.4324 -11930.8947 162.4681 455602.4846 27.1978 29.3739 SMD 2442400 -18.4752 -5.9328 -18.3509 0 0 -241.484 PRESSURE: 2442400 -11814.4 276.865 -246.667 276.865 -12202 -246.635 -229.838 -237.683 -13671.6 GPRESSURE: 2442400 610.718 193.152 -112.184 223.269 288.627 -73.5679 -94.5693 -147.741 -1244.37 PRESSAVG: 2442400 699.986 143.785 44.6504 143.785 482.814 -117.382 61.1434 -109.218 -1167.23 GPRESSAVG: 2442400 702.88 146.278 40.102 140.646 479.465 -131.641 57.3428 -105.192 -1161.41 ENERGY: 2442400 6266.3174 12218.1864 5041.8488 230.2972 -113161.1375 1230.5247 1.9759 0.0000 35280.5048 -52891.4823 309.1058 -88171.9871 -52700.9603 309.4462 -12562.7059 -115.0086 455814.8520 5.1887 6.9787 SMD 2442500 -18.662 -6.22208 -18.6041 0 0 -153.846 PRESSURE: 2442500 -11512.6 190.965 33.5267 190.965 -11690 -271.749 43.4623 -260.953 -13392.1 GPRESSURE: 2442500 1028.47 -67.811 -100.924 -223.667 917.895 -267.922 77.5383 -187.877 -737.391 PRESSAVG: 2442500 782.204 126.147 -0.0138354 126.147 347.994 -119.383 14.2585 -108.497 -1122.4 GPRESSAVG: 2442500 783.55 125.657 -1.57304 122.864 348.672 -120.513 11.6947 -108.088 -1138.11 ENERGY: 2442500 6318.2759 12192.5901 5040.1164 248.6079 -113515.7112 1410.7708 0.7868 0.0000 35351.6868 -52952.8764 309.7295 -88304.5632 -52767.0537 309.0247 -12198.2500 402.9902 455003.6691 2.5994 -1.9628 SMD 2442600 -18.8329 -6.45374 -18.384 0 0 -230.687 PRESSURE: 2442600 -11743.4 29.2091 187.834 29.2091 -12091.9 -712.096 217.154 -700.669 -13118.2 GPRESSURE: 2442600 803.331 84.6166 89.192 -63.9235 364.569 -417.556 -58.6745 -691.401 -961.016 PRESSAVG: 2442600 717.535 123.483 35.1482 123.483 447.333 -194.444 51.7951 -185.149 -1125.01 GPRESSAVG: 2442600 715.019 130.756 41.7917 130.402 434.354 -191.98 45.3763 -185.646 -1125.05 ENERGY: 2442600 6353.1727 12330.1117 5009.4541 243.3755 -113382.0013 1272.9886 1.2665 0.0000 35169.6364 -53001.9958 308.1345 -88171.6322 -52817.9856 309.1340 -12317.8085 68.9612 455410.0528 13.2862 8.1064 SMD 2442700 -18.7994 -6.31923 -18.4469 0 0 -209.183 PRESSURE: 2442700 -11919 107.859 137.36 107.859 -11789 -376.69 172.713 -370.49 -13063.4 GPRESSURE: 2442700 424.15 122.424 -230.338 -51.5693 438.239 -119.829 -64.9654 -285.584 -1213.35 PRESSAVG: 2442700 670.072 97.4706 56.0335 97.4706 454.428 -53.5908 76.9287 -37.5571 -1187.97 GPRESSAVG: 2442700 663.854 87.5439 40.2647 87.8819 459.187 -55.6342 87.0472 -34.3999 -1181.84 ENERGY: 2442700 6430.4120 12208.5683 5058.2030 251.5850 -113656.2947 1415.4563 1.5379 0.0000 35337.6787 -52952.8535 309.6068 -88290.5322 -52770.4423 309.7867 -12257.1120 -116.9856 455141.0389 -21.1564 -19.5992 SMD 2442800 -18.8369 -6.47541 -18.5943 0 0 -158.317 PRESSURE: 2442800 -11570.6 221.239 71.7867 221.239 -11431.7 -501.651 102.981 -505.68 -12441 GPRESSURE: 2442800 780.085 214.406 -25.4242 322.226 577.242 -389.265 -61.5618 -368.45 -744.605 PRESSAVG: 2442800 651.875 123.66 14.3036 123.66 446.877 -130.415 40.8187 -128.522 -999.262 GPRESSAVG: 2442800 654.087 135.029 33.5723 120.908 453.814 -125.881 40.1768 -150.467 -1007.99 ENERGY: 2442800 6310.5569 12374.7209 5020.1533 239.3170 -113258.3098 1029.1504 1.0478 0.0000 35396.7252 -52886.6383 310.1241 -88283.3636 -52693.5959 309.3825 -11814.4546 204.2406 455043.9349 33.1633 33.3032 SMD 2442900 -17.9974 -6.19571 -18.4732 0 0 -200.714 PRESSURE: 2442900 -11484.1 131.528 296.574 131.528 -11547 -233.375 315.605 -240.835 -13057.1 GPRESSURE: 2442900 755.754 74.3268 86.1123 63.6555 560.948 -296.314 123.691 -291.001 -1097.29 PRESSAVG: 2442900 534.744 23.4918 0.671998 23.4918 560.258 -189.074 19.5596 -192.994 -1012.56 GPRESSAVG: 2442900 536.925 15.0993 -1.82909 32.3706 558.349 -192.486 19.081 -170.333 -1008.08 ENERGY: 2442900 6433.5443 12276.9070 5038.3063 231.6120 -112976.8630 1001.9023 1.6106 0.0000 35170.1266 -52822.8539 308.1388 -87992.9805 -52633.4584 309.6916 -12029.4197 73.1375 454260.9392 27.4798 29.0657 SMD 2443000 -17.877 -5.95891 -18.7295 0 0 -112.044 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2443000 -11499.2 217.337 33.727 217.337 -11546.3 133.099 45.5594 130.766 -13299.5 GPRESSURE: 2443000 606.567 124.07 -70.9621 -154.858 362.956 -7.31468 -78.9532 -67.6988 -1253.88 PRESSAVG: 2443000 682.609 151.616 27.3727 151.616 583.14 -156.607 42.2221 -161.796 -1240.36 GPRESSAVG: 2443000 682.289 148.432 22.9131 148.503 587.001 -159.959 44.2629 -178.28 -1231.13 TIMING: 2443000 CPU: 27152.3, 0.0229602/step Wall: 27152.3, 0.0229602/step, 30.7157 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2443000 6307.4799 12305.4113 5063.6387 254.1823 -112895.5401 740.9729 1.6348 0.0000 35452.6158 -52769.6044 310.6138 -88222.2202 -52584.0977 309.6417 -12114.9907 -94.7869 455327.6516 8.4641 12.7189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2443000 WRITING COORDINATES TO DCD FILE AT STEP 2443000 WRITING COORDINATES TO RESTART FILE AT STEP 2443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2443000 FINISHED WRITING RESTART VELOCITIES SMD 2443100 -17.8893 -5.99783 -18.7882 0 0 -91.9894 PRESSURE: 2443100 -11609.7 -57.5448 -35.5105 -57.5448 -11739 -205.649 -18.5088 -196.741 -13043.1 GPRESSURE: 2443100 783.372 -157.351 -71.8844 -17.2843 391.099 -368.834 -210.225 -93.6056 -1098.99 PRESSAVG: 2443100 609.084 -25.8895 -23.6051 -25.8895 600.09 -136.523 -10.6211 -135.936 -1151.01 GPRESSAVG: 2443100 617.958 -7.35998 -14.5159 -22.0924 594.565 -123.146 -25.9816 -126.008 -1155.58 ENERGY: 2443100 6327.9610 12233.0491 4967.5859 247.6908 -113029.2338 1039.5113 1.3354 0.0000 35529.5298 -52682.5705 311.2876 -88212.1003 -52490.6659 310.2448 -12130.6008 25.1606 455821.1016 19.3885 18.9821 SMD 2443200 -18.2254 -6.34085 -18.5086 0 0 -189.474 PRESSURE: 2443200 -11798.6 49.0857 88.3185 49.0857 -11460.5 333.42 106.483 334.751 -12901.1 GPRESSURE: 2443200 468.623 132.55 164.056 61.5147 741.428 151.842 146.417 208.812 -1200.26 PRESSAVG: 2443200 589.422 101.944 24.56 101.944 541.657 -44.472 41.3212 -39.3384 -1193.6 GPRESSAVG: 2443200 584.9 88.3592 25.0102 101.453 542.9 -41.1095 46.2218 -42.9543 -1196.32 ENERGY: 2443200 6415.8464 12266.9294 4981.6863 244.6335 -113075.4631 1025.5872 1.1116 0.0000 35509.4033 -52630.2653 311.1113 -88139.6686 -52445.0326 311.0875 -12053.4168 3.2631 456595.8332 -20.8416 -22.8413 LDB: ============= START OF LOAD BALANCING ============== 27164.5 LDB: ============== END OF LOAD BALANCING =============== 27164.5 SMD 2443300 -18.1293 -6.51163 -18.4631 0 0 -205.61 PRESSURE: 2443300 -11753.8 -94.6592 46.6116 -94.6592 -11603.5 153.222 69.9873 155.356 -13549.5 GPRESSURE: 2443300 533.907 -101.233 250.765 -39.5022 456.384 159.416 226.758 27.0918 -1501.46 PRESSAVG: 2443300 603.875 71.3717 -62.2493 71.3717 522.318 -130.274 -40.0247 -127.273 -1102.14 GPRESSAVG: 2443300 602.335 69.0451 -73.0112 70.2936 517.015 -139.176 -32.1013 -122.403 -1098.87 ENERGY: 2443300 6472.7686 12320.4758 5005.2448 257.6605 -113237.0216 1179.1572 2.4356 0.0000 35289.6815 -52709.5975 309.1862 -87999.2790 -52528.4578 310.6551 -12302.2454 -170.3899 456998.4585 8.0184 6.8251 LDB: ============= START OF LOAD BALANCING ============== 27166.8 LDB: TIME 27166.8 LOAD: AVG 1.50997 MAX 1.53585 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22702 LDB: TIME 27166.8 LOAD: AVG 1.50997 MAX 1.53585 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22702 LDB: ============== END OF LOAD BALANCING =============== 27166.8 SMD 2443400 -18.0232 -6.39371 -18.4848 0 0 -198.426 PRESSURE: 2443400 -11378.8 483.858 213.658 483.858 -11217.9 36.0936 236.691 32.1616 -13442.5 GPRESSURE: 2443400 711.115 314.316 55.9686 248.288 1126.24 -56.1328 46.6304 -11.8408 -1197.7 PRESSAVG: 2443400 560.5 41.7395 17.4453 41.7395 640.445 -97.3958 39.3917 -99.6326 -1208.35 GPRESSAVG: 2443400 547.081 50.0382 24.8392 42.0596 646.061 -89.9883 21.9189 -108.747 -1202.74 ENERGY: 2443400 6450.9558 12312.2380 4980.9456 249.6021 -113717.4134 1639.9070 2.8765 0.0000 35398.0704 -52682.8178 310.1359 -88080.8882 -52499.5757 310.7296 -12013.0657 213.2184 457096.6217 -2.4676 -3.1987 SMD 2443500 -18.3567 -6.6973 -18.6423 0 0 -144.065 PRESSURE: 2443500 -11736.8 241.241 -3.37681 241.241 -11631.5 87.0274 14.5434 88.7833 -13226.9 GPRESSURE: 2443500 326.215 36.9469 -248.969 16.0218 507.601 221.639 -54.6283 167.07 -1058.09 PRESSAVG: 2443500 544.233 49.5887 12.6894 49.5887 537.033 -29.7789 31.8597 -26.9941 -1084.63 GPRESSAVG: 2443500 553.381 43.0218 2.61101 52.6367 537.773 -34.5839 40.5987 -25.0887 -1082.28 ENERGY: 2443500 6308.0359 12273.9044 4985.5100 251.9039 -113003.6155 1292.8523 2.3156 0.0000 35164.2841 -52724.8093 308.0876 -87889.0934 -52534.7893 309.5578 -12198.4119 -74.7576 458775.3479 -1.1200 2.9590 SMD 2443600 -18.2946 -6.54291 -18.7543 0 0 -105.514 PRESSURE: 2443600 -11599.9 36.7655 199.266 36.7655 -11813.8 242.313 225.175 256.466 -13649.1 GPRESSURE: 2443600 278.054 -169.579 51.3438 -53.8683 326.888 86.9739 77.8279 32.4666 -1275.38 PRESSAVG: 2443600 627.103 -77.8589 139.348 -77.8589 584.387 -7.46486 161.599 -1.40885 -1165.54 GPRESSAVG: 2443600 625.571 -83.2084 142.466 -89.1833 589.334 -12.9458 164.802 1.10218 -1175.07 ENERGY: 2443600 6372.5738 12260.1594 4962.7231 246.6232 -113017.0397 1244.5994 3.1246 0.0000 35185.7525 -52741.4838 308.2757 -87927.2362 -52550.9226 308.7479 -12354.2572 -223.4786 458210.7074 15.3176 13.2782 SMD 2443700 -17.8114 -6.24901 -19.1761 0 -0 40.6919 PRESSURE: 2443700 -11839.8 384.452 119.811 384.452 -12438.4 36.0485 134.439 52.2924 -13852 GPRESSURE: 2443700 412.739 282.918 4.4223 383.111 233.019 -92.1954 -99.3061 109.643 -1714.11 PRESSAVG: 2443700 637.914 31.8184 102.067 31.8184 535.541 -62.0203 126.469 -46.7276 -1191.87 GPRESSAVG: 2443700 634.889 41.7837 105.529 41.1899 533.495 -56.9658 123.92 -53.1957 -1192.17 ENERGY: 2443700 6467.7522 12231.4275 4946.4120 246.1902 -113216.3781 1315.0592 1.9442 0.0000 35296.4808 -52711.1121 309.2458 -88007.5928 -52529.6737 309.3790 -12710.0481 -356.1188 457443.0533 -6.1379 -7.9298 SMD 2443800 -17.9254 -5.97093 -18.7766 0 0 -98.4385 PRESSURE: 2443800 -11670.5 162.405 -221.492 162.405 -11640.5 -43.4829 -212.887 -32.2172 -12973.7 GPRESSURE: 2443800 546.76 146.745 -108.706 126.083 756.701 108.209 -118.543 55.0685 -1224.68 PRESSAVG: 2443800 676.373 4.74171 -46.1288 4.74171 518.517 -92.4284 -37.5726 -77.0802 -1220.84 GPRESSAVG: 2443800 678.942 7.8281 -44.5477 15.6579 517.038 -101.321 -29.1993 -69.0483 -1224.23 ENERGY: 2443800 6417.1279 12233.8209 4984.4618 248.7211 -113091.0776 1103.9238 1.2286 0.0000 35350.2418 -52751.5516 309.7168 -88101.7934 -52563.8437 310.0999 -12094.8694 26.2596 456611.0688 -8.6486 -9.4162 SMD 2443900 -18.1242 -5.89886 -18.4216 0 0 -222.117 PRESSURE: 2443900 -11178.5 59.0036 -14.8559 59.0036 -11721.4 -642.402 3.30605 -648.003 -12944.2 GPRESSURE: 2443900 876.87 108.554 92.8797 52.5076 699.35 -304.808 -33.4571 -227.776 -889.866 PRESSAVG: 2443900 661.742 13.373 -1.91053 13.373 470.282 -103.761 13.5711 -104.031 -1094.78 GPRESSAVG: 2443900 653.948 20.5784 1.36632 2.29413 476.11 -97.8123 14.4333 -96.0816 -1096.18 ENERGY: 2443900 6438.6864 12318.6318 4979.0349 255.0926 -113735.4018 1551.8133 1.6660 0.0000 35567.6732 -52622.8037 311.6218 -88190.4768 -52445.1469 310.6035 -11948.0198 228.7846 455366.0729 12.4155 11.2936 SMD 2444000 -18.1522 -5.47375 -18.8256 0 0 -82.1253 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2444000 -11360.1 -30.291 -492.338 -30.291 -11501 -40.8722 -478.126 -45.9203 -12979.5 GPRESSURE: 2444000 1099.96 -18.8278 -297.261 -22.2128 967.842 27.7652 -332.874 55.1714 -862.513 PRESSAVG: 2444000 631.383 -23.4042 -62.8401 -23.4042 459.003 -110.075 -46.3867 -115.873 -1085.12 GPRESSAVG: 2444000 639.468 -36.0483 -80.0389 -24.9932 453.479 -113.831 -49.5394 -119.788 -1089.72 TIMING: 2444000 CPU: 27175.2, 0.0229277/step Wall: 27175.2, 0.0229277/step, 30.6658 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2444000 6461.2834 12340.9473 4964.9948 254.2951 -113449.3206 1321.4597 3.0748 0.0000 35447.9999 -52655.2655 310.5733 -88103.2655 -52469.7898 311.3925 -11946.8988 401.7634 454925.7104 1.7543 1.0746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2444000 WRITING COORDINATES TO DCD FILE AT STEP 2444000 WRITING COORDINATES TO RESTART FILE AT STEP 2444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2444000 FINISHED WRITING RESTART VELOCITIES SMD 2444100 -18.3721 -5.48013 -18.1895 0 0 -303.434 PRESSURE: 2444100 -11324.4 147.872 -328.537 147.872 -11222.2 -510.082 -312.576 -511.199 -12922.2 GPRESSURE: 2444100 912.494 179.602 -182.243 122.096 878.71 -354.749 -161.665 -232.614 -1009.18 PRESSAVG: 2444100 558.549 127.766 -151.623 127.766 459.929 -25.8191 -134.228 -31.4209 -1103.85 GPRESSAVG: 2444100 558.303 131.051 -134.681 125.562 449.784 -21.6765 -134.985 -38.6584 -1095.26 ENERGY: 2444100 6436.5941 12268.2910 4975.5033 270.8834 -113221.3272 1286.9099 1.8086 0.0000 35341.3629 -52639.9740 309.6390 -87981.3369 -52456.1508 311.1126 -11822.9573 260.6732 455469.2515 -28.4585 -29.0585 SMD 2444200 -18.5529 -5.72869 -18.6238 0 0 -152.906 PRESSURE: 2444200 -11574.1 179.94 -206.33 179.94 -11595.7 -34.1858 -179.904 -38.7032 -13275.3 GPRESSURE: 2444200 291.666 158.791 -17.7908 -40.983 301.316 97.636 -68.3893 151.957 -1276.17 PRESSAVG: 2444200 624.874 43.2595 -141.586 43.2595 573.98 -110.07 -125.854 -111.439 -1157.96 GPRESSAVG: 2444200 626.123 47.2268 -139.383 43.6759 571.855 -114.745 -119.837 -104.695 -1159.19 ENERGY: 2444200 6387.4984 12378.2704 4987.0042 270.6106 -113221.9538 1139.9199 2.3109 0.0000 35448.5843 -52607.7551 310.5784 -88056.3393 -52418.8569 310.4340 -12148.3689 -227.7303 456065.6860 13.6304 12.9302 SMD 2444300 -18.7365 -6.32188 -18.6374 0 0 -148.544 PRESSURE: 2444300 -11517.8 53.639 -74.3555 53.639 -11771.5 -148.265 -60.2045 -143.774 -13404.6 GPRESSURE: 2444300 221.587 -104.523 96.0925 -143.1 247.3 -125.253 -22.8391 -41.8682 -1416.83 PRESSAVG: 2444300 586.511 -38.6671 30.2597 -38.6671 394.149 -23.1523 45.6213 -20.8128 -1025.54 GPRESSAVG: 2444300 583.495 -39.5876 30.9642 -27.456 402.83 -11.3845 42.2528 -28.8582 -1016.35 ENERGY: 2444300 6554.3304 12303.8733 5016.3711 267.1749 -113011.6247 1032.8691 2.6557 0.0000 35210.2670 -52624.0832 308.4905 -87834.3502 -52446.4649 310.2681 -12231.2850 -315.9807 456986.9078 -14.9596 -10.0083 SMD 2444400 -18.565 -6.17832 -18.8534 0 0 -73.8422 PRESSURE: 2444400 -11648.6 -183.96 24.0923 -183.96 -11686.3 -46.0651 28.831 -35.6981 -12852.5 GPRESSURE: 2444400 365.133 -211.131 31.024 -78.6624 241.001 -48.8524 256.88 -126.945 -1245.58 PRESSAVG: 2444400 615.552 -98.718 -12.7036 -98.718 435.749 -49.9122 -0.632517 -41.9155 -996.54 GPRESSAVG: 2444400 619.317 -102.677 -24.9018 -93.1741 439.162 -48.9877 5.78106 -47.0243 -1005.03 ENERGY: 2444400 6512.5029 12289.6409 4964.2890 248.3097 -113152.8680 1114.3538 0.9459 0.0000 35431.5888 -52591.2369 310.4295 -88022.8258 -52407.4020 310.4280 -12062.4611 -213.1475 456938.7346 18.2541 17.8148 SMD 2444500 -18.3024 -6.27748 -19.1787 0 -0 38.8212 PRESSURE: 2444500 -11763.1 330.814 -356.855 330.814 -11743.2 204.847 -355.787 217.905 -12838.6 GPRESSURE: 2444500 434.894 300.756 -254.369 354.364 430.19 -6.32569 -165.092 137.364 -877.199 PRESSAVG: 2444500 594.052 -0.629099 -26.7789 -0.629099 476.741 -71.1621 -25.5817 -58.3763 -1095.45 GPRESSAVG: 2444500 592.703 3.76687 -22.0893 -14.548 476.927 -84.2506 -32.2819 -45.0513 -1102.4 ENERGY: 2444500 6470.0154 12195.2139 4975.5451 257.2236 -113305.2012 1233.9465 0.7718 0.0000 35565.7175 -52606.7675 311.6047 -88172.4850 -52417.0689 310.8486 -12114.9779 -4.0381 455618.8556 -8.2201 -10.9244 SMD 2444600 -18.405 -6.10181 -19.1663 0 -0 34.1596 PRESSURE: 2444600 -11666.4 -293.724 -351.352 -293.724 -11709.4 -274.338 -341.843 -257.862 -12885.1 GPRESSURE: 2444600 728.779 -51.0627 -409.097 -192.078 839.448 -152.898 -48.8753 -252.442 -645.93 PRESSAVG: 2444600 665.456 7.0636 -54.8495 7.0636 510.865 -119.674 -47.7248 -107.812 -1140.5 GPRESSAVG: 2444600 679.992 11.7599 -51.8211 9.86502 507.395 -118.591 -41.7241 -112.028 -1132.52 ENERGY: 2444600 6534.0702 12274.5794 4977.6917 234.3703 -113626.2823 1467.1741 1.7089 0.0000 35463.8434 -52672.8443 310.7121 -88136.6877 -52488.8962 310.5589 -12086.9507 307.4325 455391.2355 11.9416 18.2876 SMD 2444700 -18.5418 -5.80215 -18.8452 0 0 -77.7605 PRESSURE: 2444700 -11955.2 -102.484 -119.115 -102.484 -12368.7 -294.945 -106.748 -281.466 -14028 GPRESSURE: 2444700 371.421 -107.226 -80.8113 2.12225 222.851 -216.686 -204.939 -157.993 -1498.15 PRESSAVG: 2444700 714.366 -65.285 -68.9656 -65.285 521.962 -73.3934 -55.7926 -60.4474 -1324.77 GPRESSAVG: 2444700 702.727 -68.4181 -68.4209 -66.9853 529.22 -68.4026 -63.7323 -59.0701 -1316.68 ENERGY: 2444700 6469.1718 12354.1472 5055.8826 249.5237 -113189.2038 1102.3513 1.3713 0.0000 35284.9755 -52671.7802 309.1450 -87956.7558 -52488.5585 310.6753 -12783.9851 -301.2929 456292.7053 -29.4795 -28.2454 SMD 2444800 -18.2237 -5.88337 -18.2182 0 0 -295.912 PRESSURE: 2444800 -12064.5 -71.0324 -123.146 -71.0324 -12278.5 -215.665 -109.965 -202.58 -13354.6 GPRESSURE: 2444800 411.303 40.1704 11.7759 -53.5988 476.202 40.1285 -11.0003 -24.9323 -986.257 PRESSAVG: 2444800 611.999 -59.0365 20.2748 -59.0365 608.28 -93.71 35.1133 -76.3932 -1204.97 GPRESSAVG: 2444800 611.196 -62.539 25.8088 -50.6071 599.353 -92.615 30.464 -80.3169 -1213.93 ENERGY: 2444800 6503.4555 12317.9210 4985.8487 259.9053 -113376.3868 1210.4690 1.2999 0.0000 35367.5000 -52729.9874 309.8680 -88097.4873 -52547.0990 310.8908 -12565.8939 -32.9173 454840.7915 5.1041 -1.1262 SMD 2444900 -17.8501 -5.85383 -18.5948 0 0 -165.44 PRESSURE: 2444900 -11462.4 167.222 -80.7089 167.222 -11568.6 -223.875 -73.2004 -216.932 -13133.8 GPRESSURE: 2444900 981.442 161.254 21.0031 231.093 782.752 79.7663 -41.8835 50.2627 -891.031 PRESSAVG: 2444900 678.534 -41.9037 -45.1912 -41.9037 556.532 -131.754 -35.7299 -120.762 -1171.94 GPRESSAVG: 2444900 680.189 -43.6156 -57.9286 -31.4571 556.454 -136.817 -26.2008 -121.656 -1169.03 ENERGY: 2444900 6490.3137 12335.6183 4998.0822 273.4486 -113686.4923 1403.8119 1.0912 0.0000 35389.1260 -52795.0003 310.0575 -88184.1263 -52613.2238 311.2891 -12054.9404 291.0545 454780.4265 21.0403 22.5373 SMD 2445000 -18.2767 -5.60576 -18.8734 0 0 -69.0029 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2445000 -11604.1 19.3648 -32.3223 19.3648 -11983.1 -36.2929 -23.8631 -22.5372 -13095.3 GPRESSURE: 2445000 473.59 181.141 -137.149 -15.4469 314.883 249.42 65.0022 112.746 -1172.54 PRESSAVG: 2445000 604.29 1.03295 7.18379 1.03295 503.777 -101.802 13.1364 -91.6705 -1108.37 GPRESSAVG: 2445000 597.018 6.29305 8.23231 -15.9637 505.951 -100.821 22.8166 -88.2338 -1110.81 TIMING: 2445000 CPU: 27198.2, 0.0229292/step Wall: 27198.2, 0.0229292/step, 30.6614 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2445000 6442.2119 12288.0714 4982.8450 257.8176 -113572.2735 1219.8576 1.1800 0.0000 35629.6074 -52750.6824 312.1645 -88380.2899 -52561.4587 311.2316 -12227.5215 -128.0213 454567.8304 -0.1014 -2.6128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2445000 WRITING COORDINATES TO DCD FILE AT STEP 2445000 WRITING COORDINATES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART VELOCITIES SMD 2445100 -18.1725 -5.94939 -18.6309 0 0 -153.585 PRESSURE: 2445100 -10987.4 -217.448 -208.796 -217.448 -11085.7 -287.045 -204.804 -265.518 -12617 GPRESSURE: 2445100 1196.26 14.3898 -262.347 35.3785 1230.87 -118.248 -306.798 -76.3567 -808.428 PRESSAVG: 2445100 752.737 70.3694 -166.627 70.3694 424.375 -109.972 -144.89 -105.16 -1213.74 GPRESSAVG: 2445100 756.185 68.0366 -162.488 75.3286 429.778 -111.557 -150.194 -103.238 -1221.27 ENERGY: 2445100 6420.7860 12353.8761 4954.3752 249.9148 -113514.4263 1332.1363 2.0469 0.0000 35464.8776 -52736.4133 310.7212 -88201.2909 -52556.1180 311.2001 -11563.3833 539.5665 454493.6678 -12.2079 -11.7688 SMD 2445200 -17.4944 -6.1969 -18.2878 0 0 -273.122 PRESSURE: 2445200 -11350.5 313.859 -27.4959 313.859 -11828.4 -62.0105 -25.5398 -44.8432 -13445.2 GPRESSURE: 2445200 964.735 451.637 -67.0588 240.016 431.353 81.1324 84.1761 -63.3908 -1612.48 PRESSAVG: 2445200 715.168 199.647 -56.0026 199.647 459.614 -77.4703 -52.5367 -56.3874 -1127.49 GPRESSAVG: 2445200 724.357 195.907 -54.8408 191.281 454.687 -73.8923 -56.7711 -63.289 -1124.31 ENERGY: 2445200 6432.5553 12306.1728 4996.5556 271.8043 -113679.8356 1358.0647 1.9046 0.0000 35531.0016 -52781.7767 311.3005 -88312.7783 -52590.1825 310.2858 -12208.0457 -72.1308 455548.4271 15.7655 18.2458 SMD 2445300 -17.5978 -6.21272 -18.5224 0 0 -191.979 PRESSURE: 2445300 -11449.3 75.9461 113.28 75.9461 -11936.2 -33.5847 109.95 -11.6601 -13827 GPRESSURE: 2445300 874.898 104.716 79.1907 214.861 279.426 -178.237 124.015 -25.0724 -1600.76 PRESSAVG: 2445300 733.421 72.2806 -17.5774 72.2806 475.086 -95.0709 -16.2683 -71.8877 -1239.3 GPRESSAVG: 2445300 733.545 70.1206 -27.1737 73.3218 482.641 -91.7994 -6.64937 -66.2775 -1236.89 ENERGY: 2445300 6424.8544 12268.6239 4997.3028 260.8630 -113665.4150 1327.0712 2.7882 0.0000 35521.8570 -52862.0546 311.2204 -88383.9116 -52671.0174 311.1303 -12404.1869 -148.8113 454384.9989 -10.2652 -6.9000 SMD 2445400 -18.0919 -5.93614 -18.7797 0 0 -102.918 PRESSURE: 2445400 -11446.2 62.4642 -122.572 62.4642 -11894.2 -127.836 -119.922 -107.115 -13511.1 GPRESSURE: 2445400 991.483 -39.2823 -4.36244 67.5246 499.742 -106.502 -83.7474 -125.89 -1314.7 PRESSAVG: 2445400 719.565 84.7577 -32.3788 84.7577 501.452 -106.332 -34.6839 -85.9685 -1246.98 GPRESSAVG: 2445400 706.63 79.6334 -21.2359 82.1391 498.017 -106.053 -38.0698 -91.7192 -1247.26 ENERGY: 2445400 6502.2664 12274.7465 5007.3433 257.4760 -113625.8928 1258.0614 3.7319 0.0000 35456.9445 -52865.3228 310.6517 -88322.2673 -52677.9862 310.3341 -12283.8536 58.8428 454723.5787 -8.6558 -14.2041 SMD 2445500 -18.2535 -6.06047 -19.0701 0 0 -2.38631 PRESSURE: 2445500 -11900.9 395.949 -314.714 395.949 -11748.5 -312.803 -301.925 -298.943 -13811 GPRESSURE: 2445500 406.561 34.4211 -73.6871 90.8872 476.128 -153.988 -149.457 -97.6164 -1401.04 PRESSAVG: 2445500 731.95 91.357 -91.7611 91.357 587.835 -78.7571 -83.9728 -62.7937 -1254.44 GPRESSAVG: 2445500 731.913 89.0441 -89.3367 99.9968 586.354 -88.561 -87.5172 -47.0539 -1248.98 ENERGY: 2445500 6550.2450 12217.2053 4951.9105 238.7936 -113397.4278 1255.1362 2.2029 0.0000 35336.1991 -52845.7352 309.5938 -88181.9343 -52657.2528 310.6436 -12486.8242 -172.7836 456327.6384 21.7816 23.0959 SMD 2445600 -18.2045 -5.56012 -19.0044 0 0 -25.5511 PRESSURE: 2445600 -11220.2 53.4746 -12.04 53.4746 -11096.7 30.9151 0.764399 39.5893 -13303.8 GPRESSURE: 2445600 929.554 -148.957 170.672 -89.1842 863.941 26.508 -6.64367 25.505 -1114.94 PRESSAVG: 2445600 747.688 7.65687 -3.61642 7.65687 523.746 29.2773 12.6351 45.025 -1210.53 GPRESSAVG: 2445600 748.271 18.1322 -18.567 1.06355 514.807 46.4912 15.1147 29.1808 -1208.99 ENERGY: 2445600 6449.6241 12326.6846 4942.6524 268.7321 -113697.6434 1458.0806 1.9331 0.0000 35329.2173 -52920.7192 309.5326 -88249.9365 -52732.9232 310.0824 -11873.5657 226.1835 456021.4678 20.2997 18.0296 SMD 2445700 -18.3009 -5.55939 -19.0466 0 0 -11.2662 PRESSURE: 2445700 -11242.1 126.753 -382.038 126.753 -11869.5 -99.2269 -377.793 -87.6488 -13154 GPRESSURE: 2445700 876.107 60.2224 -210.706 66.3059 401.776 -25.5406 -170.865 -58.3414 -955.72 PRESSAVG: 2445700 707.176 -6.04 -145.099 -6.04 455.021 -26.1366 -136.121 -20.2481 -1265.21 GPRESSAVG: 2445700 709.688 0.442923 -144.545 -3.43411 468.129 -44.7439 -135.143 -13.6184 -1273.33 ENERGY: 2445700 6394.8401 12340.9595 5013.9054 255.3131 -113565.4782 1386.4073 2.1950 0.0000 35267.7674 -52904.0904 308.9942 -88171.8579 -52714.2982 309.1430 -12088.5131 107.3878 456463.4846 -34.3383 -31.8372 SMD 2445800 -18.3974 -6.00715 -18.9492 0 0 -45.4482 PRESSURE: 2445800 -11594 157.973 -433.587 157.973 -11684.1 -19.2469 -418.875 -6.06351 -13210.8 GPRESSURE: 2445800 853.894 223.583 -286.707 113.24 290.595 -92.6035 -279.546 77.8516 -1174.59 PRESSAVG: 2445800 705.518 81.6549 -42.5428 81.6549 478.853 -40.6192 -33.1393 -24.4018 -1300.17 GPRESSAVG: 2445800 701.992 72.5219 -31.0642 82.8489 476.199 -28.1964 -44.7488 -30.8057 -1297.24 ENERGY: 2445800 6443.4391 12202.0337 5006.8554 256.1193 -113664.9093 1422.9235 2.6716 0.0000 35365.1814 -52965.6853 309.8477 -88330.8667 -52778.9034 309.5589 -12162.9746 -10.0329 456332.7636 -38.5996 -39.6815 SMD 2445900 -18.3555 -6.49447 -18.9147 0 0 -57.761 PRESSURE: 2445900 -11573.1 -112.737 -167.975 -112.737 -11358.6 253.679 -160.977 274.104 -13166.2 GPRESSURE: 2445900 701.797 172.682 -89.4602 -27.9453 590.497 257.805 39.1636 113.017 -942.675 PRESSAVG: 2445900 674.628 121.349 1.32095 121.349 597.193 -37.7652 13.2341 -17.8896 -1299.34 GPRESSAVG: 2445900 674.361 125.119 -4.66416 114.284 598.138 -40.7102 10.4063 -8.20089 -1297.24 ENERGY: 2445900 6391.0080 12137.8864 5008.1925 263.2246 -113427.2024 1332.0144 2.1945 0.0000 35311.2316 -52981.4505 309.3750 -88292.6820 -52791.3596 309.3807 -12032.6078 116.5395 456789.1531 -9.1724 -8.2460 SMD 2446000 -18.4819 -5.91439 -18.8744 0 0 -72.1221 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2446000 -11566 -333.311 258.734 -333.311 -11820 -177.456 264.034 -157.132 -13489.7 GPRESSURE: 2446000 753.924 -135.967 310.386 -258.519 730.041 -64.5485 355.896 -107.388 -1224.9 PRESSAVG: 2446000 617.778 23.4622 13.3234 23.4622 609.114 -74.1408 18.9398 -54.0746 -1177.43 GPRESSAVG: 2446000 620.118 17.0459 20.3687 36.2065 606.585 -78.3129 15.3808 -57.3996 -1178 TIMING: 2446000 CPU: 27221, 0.0228253/step Wall: 27221, 0.0228253/step, 30.5162 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2446000 6496.3751 12287.4152 5008.2783 245.5969 -113575.3643 1344.4541 1.9931 0.0000 35271.9459 -52919.3056 309.0309 -88191.2515 -52727.2295 310.0746 -12291.8716 86.3552 456138.6536 16.4876 16.2360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2446000 WRITING COORDINATES TO DCD FILE AT STEP 2446000 WRITING COORDINATES TO RESTART FILE AT STEP 2446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2446000 FINISHED WRITING RESTART VELOCITIES SMD 2446100 -18.3518 -5.87791 -18.9219 0 0 -55.9737 PRESSURE: 2446100 -11930.3 128.901 -33.3504 128.901 -12072.5 -511.065 -27.2114 -498.721 -13212.3 GPRESSURE: 2446100 701.652 91.4976 -57.4457 157.475 522.755 -254.221 -28.4716 -199.56 -800.46 PRESSAVG: 2446100 651.592 48.4747 93.413 48.4747 645.95 -112.223 101.788 -96.0994 -1331.89 GPRESSAVG: 2446100 661.228 45.6028 82.5868 37.971 641.208 -104.521 111.159 -93.7851 -1334.74 ENERGY: 2446100 6410.0234 12316.8253 4948.2195 262.1665 -113570.4193 1326.3493 1.3196 0.0000 35269.4024 -53036.1133 309.0086 -88305.5157 -52848.3709 309.3018 -12405.0322 141.3158 455959.8896 -11.4483 -10.7673 SMD 2446200 -18.3737 -5.82593 -18.8972 0 0 -64.8815 PRESSURE: 2446200 -11812 227.194 -154.197 227.194 -11996.9 130.197 -150.62 143.295 -13173.9 GPRESSURE: 2446200 561.308 -5.97335 -78.6538 -31.3953 330.211 -93.2613 -169.801 14.2704 -950.818 PRESSAVG: 2446200 636.07 45.6717 -31.3416 45.6717 577.08 -34.3499 -24.3593 -21.6784 -1215.9 GPRESSAVG: 2446200 632.389 59.1862 -27.6777 54.4024 565.523 -41.6153 -21.954 -29.7729 -1214.99 ENERGY: 2446200 6446.1602 12321.6384 4999.0902 259.2413 -113726.7057 1291.8485 1.7232 0.0000 35343.9942 -53063.0098 309.6621 -88407.0039 -52872.8778 309.3572 -12327.6080 -19.7663 455637.0207 -0.9175 -5.6922 SMD 2446300 -18.1905 -5.62785 -18.9314 0 0 -53.3739 PRESSURE: 2446300 -11912.8 215.423 -11.0978 215.423 -11579.4 61.3805 -11.3825 71.998 -13397.4 GPRESSURE: 2446300 409.939 160.072 -86.7183 46.4479 554.928 100.745 -98.2464 -68.4694 -1289.47 PRESSAVG: 2446300 579.069 46.6098 -59.6369 46.6098 593.017 -77.2484 -39.1627 -74.946 -1188.63 GPRESSAVG: 2446300 571.363 39.1084 -46.7466 35.1454 599.006 -77.1918 -53.5538 -66.5758 -1196.82 ENERGY: 2446300 6516.5512 12265.5899 4940.9396 253.5409 -113376.2068 1131.5068 0.6422 0.0000 35216.2665 -53051.1696 308.5430 -88267.4361 -52868.0304 309.3137 -12296.5104 -108.1996 456192.0867 -5.5142 -8.8156 SMD 2446400 -17.9634 -5.64541 -18.7503 0 0 -116.629 PRESSURE: 2446400 -11098.8 -1.14835 -84.9854 -1.14835 -10746.5 -347.384 -76.669 -331.405 -12564.8 GPRESSURE: 2446400 1020.79 107.412 -63.9391 137.134 1287.83 -279.452 -85.8098 -217.613 -424.903 PRESSAVG: 2446400 657.514 3.66779 40.4932 3.66779 550.833 -45.1931 43.8566 -33.2738 -1253.39 GPRESSAVG: 2446400 656.836 0.590639 28.9533 15.8699 554.84 -42.3793 53.3922 -34.5067 -1245 ENERGY: 2446400 6470.7598 12355.3090 4946.4279 241.9311 -113586.4612 1295.4679 1.7713 0.0000 35234.6974 -53040.0968 308.7045 -88274.7943 -52853.8364 309.8143 -11470.0404 627.9058 454772.1535 -15.0147 -11.1075 SMD 2446500 -18.0943 -6.11986 -19.0602 0 0 -9.2952 PRESSURE: 2446500 -11768.2 -212.76 32.1546 -212.76 -11090.8 -504.942 41.0126 -490.375 -12934.8 GPRESSURE: 2446500 563.25 -102.036 -138.656 -105.871 825.926 -354.508 -12.6237 -297.277 -919.501 PRESSAVG: 2446500 668.067 -21.4947 -70.9949 -21.4947 626.088 -59.6106 -64.111 -45.5914 -1347.35 GPRESSAVG: 2446500 670.91 -22.8788 -74.9431 -22.5738 623.537 -58.6272 -58.2259 -41.0722 -1344.83 ENERGY: 2446500 6438.9367 12238.2668 5028.2372 249.7735 -113604.8743 1325.9882 2.7473 0.0000 35358.4406 -52962.4840 309.7887 -88320.9246 -52771.5735 309.7597 -11931.2491 156.5583 455260.1892 -17.7311 -16.7943 SMD 2446600 -18.6841 -6.10322 -18.6269 0 0 -160.198 PRESSURE: 2446600 -11662.8 355.788 150.794 355.788 -11228 -76.0134 173.081 -65.0585 -13233.6 GPRESSURE: 2446600 461.276 223.45 140.928 123.638 558.935 -64.6083 -52.1016 -245.293 -1245.89 PRESSAVG: 2446600 665.942 -0.894596 -23.8126 -0.894596 625.341 -121.773 -10.5963 -106.254 -1285.74 GPRESSAVG: 2446600 666.886 -8.78059 -21.0238 1.80529 633.557 -110.649 -7.15131 -116.571 -1289.66 ENERGY: 2446600 6520.4585 12287.9884 4954.9191 228.7927 -113669.7566 1300.8303 1.4985 0.0000 35400.8209 -52974.4483 310.1600 -88375.2692 -52789.8036 309.9617 -12041.4728 -75.2268 455882.0994 1.8468 3.5948 SMD 2446700 -18.4747 -6.12807 -18.7744 0 0 -109.287 PRESSURE: 2446700 -10709.5 344.172 109.987 344.172 -10934.9 -186.33 123.628 -179.649 -12794 GPRESSURE: 2446700 1196.11 187.904 103.929 -220.54 876.197 -114.449 120.36 -87.3336 -841.094 PRESSAVG: 2446700 654.123 75.805 -17.8729 75.805 559.712 -107.83 -2.8455 -97.2088 -1180.84 GPRESSAVG: 2446700 653.695 84.342 -17.0121 59.7184 559.706 -122.471 0.552329 -86.6127 -1182.71 ENERGY: 2446700 6411.9100 12244.6415 5016.1240 249.8305 -113152.0174 1193.1813 0.9921 0.0000 35109.2371 -52926.1009 307.6053 -88035.3379 -52732.9133 309.6480 -11479.4527 410.4040 456383.2387 10.9987 10.2292 SMD 2446800 -18.507 -6.04045 -18.2885 0 0 -278.425 PRESSURE: 2446800 -11659.3 504.202 -367.37 504.202 -11356.6 -306.913 -356.203 -298.727 -13113.7 GPRESSURE: 2446800 489.851 247.96 -237.947 392.144 553.148 -332.264 -329.435 -285.999 -1216.7 PRESSAVG: 2446800 647.111 119.086 -21.6565 119.086 554.83 -223.396 -7.2838 -220.255 -1248.49 GPRESSAVG: 2446800 655.472 122.17 -22.7968 116.409 556.143 -219.299 -2.2774 -212.158 -1245.36 ENERGY: 2446800 6456.8485 12281.2647 5004.0440 245.6695 -113475.9898 1220.2370 0.5946 0.0000 35362.3855 -52904.9459 309.8232 -88267.3314 -52709.2001 309.8651 -12043.1967 -57.9002 455991.7260 -15.5164 -11.2472 SMD 2446900 -18.4498 -5.76581 -18.4821 0 0 -211.53 PRESSURE: 2446900 -12138.6 277.055 -211.902 277.055 -11249.8 281.362 -197.071 290.53 -13304.1 GPRESSURE: 2446900 352.301 142.372 -168.999 22.1042 842.15 308.803 -69.3292 213.112 -1173.18 PRESSAVG: 2446900 693.358 97.7992 -204.786 97.7992 672.524 -76.4044 -190.341 -70.0964 -1352.15 GPRESSAVG: 2446900 684.35 88.6048 -203.086 122.375 666.932 -72.1614 -207.614 -85.3452 -1341.52 ENERGY: 2446900 6593.4741 12188.6223 4933.7578 263.8949 -113496.3872 1367.7555 1.5232 0.0000 35252.6123 -52894.7470 308.8615 -88147.3593 -52707.7269 309.8592 -12230.8327 7.0890 456196.6018 4.5775 3.2536 SMD 2447000 -18.5088 -5.95142 -18.7323 0 0 -124.972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2447000 -11743.4 271.92 297.33 271.92 -11614.6 -133.828 311.583 -104.668 -13839.2 GPRESSURE: 2447000 733.895 98.4577 163.753 181.608 824.589 50.0495 338.656 -115.037 -1403.82 PRESSAVG: 2447000 649.024 83.0565 -19.1716 83.0565 568.111 -56.8789 -2.73576 -37.9212 -1226.41 GPRESSAVG: 2447000 652.736 81.6071 -22.7336 80.0497 571.005 -53.6588 8.03529 -38.4958 -1227.77 TIMING: 2447000 CPU: 27243.9, 0.0229099/step Wall: 27243.9, 0.0229099/step, 30.6229 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2447000 6456.2335 12266.1515 4995.0351 259.9129 -113525.1733 1321.3950 3.8399 0.0000 35276.1767 -52946.4286 309.0679 -88222.6053 -52758.7794 309.8523 -12399.0844 51.5543 455984.2763 -3.0933 -1.3436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2447000 WRITING COORDINATES TO DCD FILE AT STEP 2447000 WRITING COORDINATES TO RESTART FILE AT STEP 2447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2447000 FINISHED WRITING RESTART VELOCITIES SMD 2447100 -18.598 -6.16426 -19.1892 0 -0 33.4052 PRESSURE: 2447100 -12333.5 -154.994 110.247 -154.994 -12329.6 -89.7357 111.904 -68.8249 -13555.7 GPRESSURE: 2447100 124.446 36.5754 120.982 -113.108 -56.2112 54.4752 15.8192 -5.34908 -1571.13 PRESSAVG: 2447100 661.06 51.9482 -17.1794 51.9482 656.794 -177.911 -8.67814 -151.187 -1250.5 GPRESSAVG: 2447100 663.787 71.4388 -16.9634 42.5573 661.806 -189.026 -11.4342 -151.783 -1262.52 ENERGY: 2447100 6374.4113 12454.8981 4915.3149 244.1679 -113502.6205 1088.7931 3.1722 0.0000 35467.3915 -52954.4716 310.7432 -88421.8631 -52760.5880 309.7718 -12739.6105 -500.9647 456788.9778 22.4500 21.0240 SMD 2447200 -18.6427 -6.20613 -19.6124 0 -0 180.106 PRESSURE: 2447200 -11526.8 80.8642 113.287 80.8642 -11374.4 162.789 113.084 176.63 -12840.1 GPRESSURE: 2447200 968.789 46.4596 64.491 -46.5709 1058.43 -37.2692 179.493 130.717 -600.636 PRESSAVG: 2447200 571.013 19.9729 -7.57318 19.9729 616.661 -88.9349 -5.6768 -71.7032 -1196.04 GPRESSAVG: 2447200 575.306 8.86304 -3.06268 14.4856 605.564 -80.5498 -15.2044 -66.3055 -1192.88 ENERGY: 2447200 6418.2016 12355.1287 4983.2669 254.3253 -113751.6435 1401.9836 2.1757 0.0000 35308.0458 -53028.5159 309.3471 -88336.5617 -52845.3809 309.8942 -11913.7459 475.5264 455621.5421 -2.7880 -4.0047 LDB: ============= START OF LOAD BALANCING ============== 27256.1 LDB: ============== END OF LOAD BALANCING =============== 27256.1 SMD 2447300 -18.6684 -6.26488 -19.6385 0 -0 188.804 PRESSURE: 2447300 -11525.7 172.257 108.084 172.257 -12003 155.793 108.563 161.889 -13629.9 GPRESSURE: 2447300 949.529 19.6166 174.222 -64.0865 408.449 141.271 41.8765 221.436 -1323.87 PRESSAVG: 2447300 594.941 -61.2867 45.3864 -61.2867 635.389 63.9338 43.6777 76.4647 -1224.72 GPRESSAVG: 2447300 588.601 -55.5463 31.1303 -60.7856 634.053 52.6299 57.174 68.8431 -1228.41 ENERGY: 2447300 6429.4187 12273.7091 4948.8138 258.0857 -113852.6120 1419.5457 2.1884 0.0000 35423.3595 -53097.4912 310.3574 -88520.8507 -52913.0405 309.5915 -12386.1944 11.3685 454870.2992 1.8691 -1.9191 LDB: ============= START OF LOAD BALANCING ============== 27258.4 LDB: TIME 27258.4 LOAD: AVG 1.50879 MAX 1.53628 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22965 LDB: TIME 27258.4 LOAD: AVG 1.50879 MAX 1.53628 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22965 LDB: ============== END OF LOAD BALANCING =============== 27258.4 SMD 2447400 -18.9469 -6.6525 -19.2533 0 -0 54.6381 PRESSURE: 2447400 -11430.4 35.2605 200.703 35.2605 -11476.4 158.075 228.675 150.9 -13134.9 GPRESSURE: 2447400 700.396 -75.356 99.8035 -75.3424 535.073 41.1468 173.965 65.2736 -1045.49 PRESSAVG: 2447400 608.52 71.1668 -26.8013 71.1668 562.929 47.3233 -18.006 51.0631 -1121.79 GPRESSAVG: 2447400 602.161 81.3505 -11.8015 72.1339 558.306 55.2341 -30.9352 44.2404 -1118.22 ENERGY: 2447400 6423.9879 12302.5713 4963.3427 257.4106 -113667.7073 1300.1553 0.9475 0.0000 35297.7691 -53121.5229 309.2571 -88419.2920 -52930.2997 309.9630 -12013.9099 63.3274 455071.9519 16.5534 14.0823 SMD 2447500 -18.4717 -6.25746 -18.9859 0 0 -38.5868 PRESSURE: 2447500 -11269.2 63.0872 11.9957 63.0872 -11240.3 322.175 18.8684 334.856 -12576.3 GPRESSURE: 2447500 892.87 -127.761 -24.6797 160.702 838.264 197.308 -19.86 28.1258 -678.723 PRESSAVG: 2447500 622.595 -12.0991 55.1959 -12.0991 514.759 106.856 75.6359 106.655 -1142.72 GPRESSAVG: 2447500 620.18 -25.5387 53.4518 0.00205669 531.427 103.489 79.6147 124.688 -1139.12 ENERGY: 2447500 6499.3417 12187.7027 5005.7231 267.1672 -113636.6487 1378.3440 1.1152 0.0000 35260.9189 -53036.3359 308.9342 -88297.2548 -52855.3772 309.5894 -11695.2596 350.8036 455136.4814 -1.7886 4.1631 SMD 2447600 -18.5521 -6.49397 -18.4586 0 0 -222.115 PRESSURE: 2447600 -11730.7 -118.39 6.68852 -118.39 -11747.1 155.287 24.1174 168.714 -13588.2 GPRESSURE: 2447600 643.346 -169.777 -12.2572 -109.013 669.418 239.413 18.4542 32.9741 -1640.64 PRESSAVG: 2447600 604.889 31.1389 40.9827 31.1389 579.581 41.7959 54.1595 50.9999 -1161.32 GPRESSAVG: 2447600 609.985 34.2942 37.7442 21.2348 573.797 41.9977 67.813 45.8498 -1162.59 ENERGY: 2447600 6550.8684 12351.0101 4968.2154 248.2179 -113490.8209 1343.5035 1.0636 0.0000 34991.2532 -53036.6887 306.5716 -88027.9419 -52851.4886 309.5144 -12355.3363 -109.2920 455073.4806 7.7170 7.0648 SMD 2447700 -18.8534 -6.38214 -18.6252 0 0 -164.59 PRESSURE: 2447700 -11450.9 67.2444 -157.698 67.2444 -11442.7 -15.4392 -124.915 -14.9357 -13230.8 GPRESSURE: 2447700 1103.04 56.5229 17.3755 -78.435 1077.25 80.7111 -160.767 14.6524 -915.499 PRESSAVG: 2447700 571.586 -67.8868 47.3066 -67.8868 552.811 -77.4204 67.5347 -70.5162 -1163.01 GPRESSAVG: 2447700 582.603 -79.1047 52.2858 -54.3859 557.228 -68.3222 61.238 -77.3225 -1162.47 ENERGY: 2447700 6502.3007 12308.6702 5000.3505 263.7056 -113847.6096 1406.4109 0.9356 0.0000 35312.4437 -53052.7924 309.3857 -88365.2361 -52866.6884 309.7276 -12041.4263 421.5970 454443.8170 -12.8724 -7.5479 SMD 2447800 -18.3347 -5.97114 -19.1292 0 -0 10.1285 PRESSURE: 2447800 -12276.9 -308.308 371.813 -308.308 -12620.1 -214.66 385.805 -205.512 -13919.5 GPRESSURE: 2447800 254.453 -97.5085 72.0819 -382.239 -85.4908 -275.031 254.802 -140.94 -1782.87 PRESSAVG: 2447800 689.465 145.597 39.1039 145.597 663.363 -113.26 53.7427 -103.548 -1202.37 GPRESSAVG: 2447800 683.08 152.739 32.7126 134.647 664.424 -110.656 52.3612 -105.918 -1208.96 ENERGY: 2447800 6469.7695 12353.1022 4969.2239 255.5308 -113612.8926 1294.0661 1.4033 0.0000 35229.8915 -53039.9053 308.6624 -88269.7968 -52857.4717 309.7239 -12938.8308 -537.9689 454826.5879 50.1533 46.1807 SMD 2447900 -18.2504 -5.46507 -19.0005 0 0 -34.9155 PRESSURE: 2447900 -11863.7 224.036 -15.2941 224.036 -11811.4 -169.425 -5.91473 -164.84 -13441.1 GPRESSURE: 2447900 751.701 161.038 -134.167 205.419 820.142 -280.95 64.6355 -8.86786 -1215.01 PRESSAVG: 2447900 497.554 60.421 -5.37388 60.421 598.464 -129.829 6.48927 -121.868 -1167.06 GPRESSAVG: 2447900 498.854 70.1035 0.18852 52.8763 594.22 -134.094 -0.825526 -117.031 -1164.76 ENERGY: 2447900 6458.5839 12388.8306 4951.9327 245.0705 -113811.9839 1403.6871 0.8950 0.0000 35341.2281 -53021.7560 309.6379 -88362.9841 -52832.9891 309.9020 -12372.0456 118.9436 453519.0938 -23.6790 -23.8944 SMD 2448000 -18.4427 -5.82402 -18.9802 0 0 -42.3013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2448000 -11617.5 350.051 54.7799 350.051 -11739.9 -0.676045 68.3017 10.5907 -13040.1 GPRESSURE: 2448000 580.873 143.469 1.18801 -20.5261 664.138 183.892 7.74683 44.3142 -1117.43 PRESSAVG: 2448000 610.619 185.212 10.1819 185.212 713.643 -84.3659 32.6788 -84.5391 -1149.76 GPRESSAVG: 2448000 607.344 169.393 14.8501 188.49 707.514 -83.3168 46.297 -85.3898 -1152.51 TIMING: 2448000 CPU: 27266.8, 0.0229463/step Wall: 27266.8, 0.0229463/step, 30.6652 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2448000 6401.5979 12446.4942 4978.3506 238.6280 -113465.7720 1112.8532 1.5119 0.0000 35429.3698 -52856.9665 310.4101 -88286.3363 -52672.2186 310.6333 -12132.4838 42.5261 454246.0458 58.1688 54.1162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2448000 WRITING COORDINATES TO DCD FILE AT STEP 2448000 WRITING COORDINATES TO RESTART FILE AT STEP 2448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2448000 FINISHED WRITING RESTART VELOCITIES SMD 2448100 -18.2927 -5.75599 -19.3484 0 -0 85.2545 PRESSURE: 2448100 -11570.1 370.27 102.919 370.27 -10754.2 -37.643 120.046 -33.7128 -13538.8 GPRESSURE: 2448100 353.807 205.651 -42.6522 283.484 741.136 -112.923 -159.255 74.6047 -1705.07 PRESSAVG: 2448100 613.689 81.2649 26.3421 81.2649 624.86 -156.45 41.1599 -147.037 -1210.52 GPRESSAVG: 2448100 600.458 96.433 20.9255 84.0251 623.531 -161.064 35.7951 -159.968 -1203.7 ENERGY: 2448100 6481.8828 12508.0818 4959.8753 242.4382 -113246.8389 1046.3173 2.1870 0.0000 35203.6650 -52802.3914 308.4326 -88006.0564 -52616.3203 310.0762 -11954.3593 -203.3762 455410.7558 9.3424 6.7645 SMD 2448200 -18.2665 -5.70976 -19.2269 0 -0 42.7079 PRESSURE: 2448200 -12070.8 123.444 121.806 123.444 -10924.4 -288.659 133.089 -283.985 -12969.2 GPRESSURE: 2448200 180.717 13.6652 -45.6889 100.029 737.737 -153.369 26.0704 -329.066 -1225.68 PRESSAVG: 2448200 512.213 86.3366 -0.229571 86.3366 625.987 -105.293 26.9745 -109.915 -1125.63 GPRESSAVG: 2448200 528.408 77.68 -0.117851 86.884 633.513 -106.139 16.0802 -102.85 -1126.87 ENERGY: 2448200 6549.5125 12364.0298 5014.5305 236.8964 -113073.2581 954.7871 1.3490 0.0000 35222.9384 -52729.2143 308.6015 -87952.1528 -52542.7087 310.7803 -11988.1015 -102.4086 456407.6263 4.1906 11.6839 SMD 2448300 -18.4778 -5.79034 -18.882 0 0 -77.4668 PRESSURE: 2448300 -11696.7 526.357 19.3033 526.357 -11349.2 -266.743 30.5977 -261.674 -12829.4 GPRESSURE: 2448300 405.656 308.692 -2.56444 297.948 684.689 -109.309 -2.1579 -306.381 -871.886 PRESSAVG: 2448300 593.975 113.399 93.8119 113.399 579.262 -49.7128 105.351 -45.4692 -1140.32 GPRESSAVG: 2448300 591.726 112.567 95.1576 122.636 580.912 -43.1876 110.66 -37.1013 -1142.32 ENERGY: 2448300 6384.4680 12342.0053 4964.2727 258.8166 -113480.7183 1353.8877 0.6793 0.0000 35479.5744 -52697.0143 310.8500 -88176.5887 -52506.1430 310.5377 -11958.4695 72.8194 455906.7642 10.9726 10.1061 SMD 2448400 -18.6678 -6.00897 -18.4996 0 0 -210.671 PRESSURE: 2448400 -11409.3 648.65 -169.346 648.65 -11955.4 -106.812 -144.607 -99.0625 -12569.3 GPRESSURE: 2448400 927.952 251.634 -194.579 331.273 583.915 -188.631 -80.7772 -36.6188 -447.92 PRESSAVG: 2448400 633.761 138.478 18.7142 138.478 445.541 -199.094 39.4512 -196.802 -1113.35 GPRESSAVG: 2448400 632.937 143.76 17.7181 121.747 449.736 -199.103 50.1483 -200.692 -1116.34 ENERGY: 2448400 6399.9914 12372.6724 4971.3068 233.7183 -113497.7353 1406.7556 1.9862 0.0000 35518.5444 -52592.7603 311.1914 -88111.3047 -52402.1860 311.0901 -11978.0266 354.6488 455264.0854 -11.3503 -11.2226 SMD 2448500 -18.7999 -6.53606 -18.51 0 0 -207.397 PRESSURE: 2448500 -11986.9 786.859 385.7 786.859 -11665.3 -436.314 403.317 -415.045 -12970.9 GPRESSURE: 2448500 613.905 372.075 120.758 304.356 816.285 -457.053 247.585 -234.459 -728.259 PRESSAVG: 2448500 552.079 202.491 89.1188 202.491 516.173 -185.758 108.033 -167.771 -1072.71 GPRESSAVG: 2448500 544.612 191.652 91.4614 203.477 519.332 -194.665 100.523 -168.723 -1073.27 ENERGY: 2448500 6444.9704 12384.1736 5002.9817 247.0142 -113332.6194 1240.7466 2.3089 0.0000 35387.9125 -52622.5115 310.0469 -88010.4240 -52436.7553 310.9360 -12207.7043 233.9772 454790.9580 -1.4866 -3.1080 SMD 2448600 -18.8056 -6.60085 -18.769 0 0 -117.777 PRESSURE: 2448600 -11688.9 225.977 -18.7578 225.977 -11894.7 -194.257 -13.4282 -175.856 -13463.9 GPRESSURE: 2448600 311.321 323.763 20.0552 246.576 276.448 49.3392 93.5846 129.795 -1307.91 PRESSAVG: 2448600 550.483 213.741 170.273 213.741 507.693 -121.611 191.029 -105.205 -1089.98 GPRESSAVG: 2448600 552.518 210.378 168.367 227.367 493.931 -118.679 196.727 -93.5499 -1090.1 ENERGY: 2448600 6526.6440 12316.9733 4991.1668 246.7115 -113051.7501 972.7158 1.5573 0.0000 35378.3645 -52617.6169 309.9632 -87995.9814 -52428.2681 310.9515 -12349.1639 -240.0476 455239.5985 -10.6013 -14.5519 SMD 2448700 -18.6122 -6.07883 -18.9849 0 0 -43.0986 PRESSURE: 2448700 -11525.8 78.4503 -27.8857 78.4503 -11769.5 -557.408 -13.8964 -538.68 -12830.2 GPRESSURE: 2448700 388.458 210.817 -101.754 183.606 422.092 -422.608 -155.494 -463.159 -1095.66 PRESSAVG: 2448700 570.624 44.9512 38.1755 44.9512 536.403 -130.918 57.5022 -120.681 -991.237 GPRESSAVG: 2448700 572.848 47.9233 46.9355 44.7345 539.136 -135.978 54.8931 -140.597 -994.788 ENERGY: 2448700 6488.8668 12279.7570 4976.8625 248.4479 -113293.8047 1222.7004 2.3519 0.0000 35510.1530 -52564.6653 311.1179 -88074.8182 -52374.5494 311.3050 -12041.8179 -95.0373 455137.3810 38.5969 39.0653 SMD 2448800 -18.7102 -6.04522 -19.1516 0 -0 14.4346 PRESSURE: 2448800 -11470.3 107.034 126.377 107.034 -11507.3 -385.125 147.323 -364.145 -12558.4 GPRESSURE: 2448800 832.072 232.122 85.0265 258.041 807.16 -250.289 187.598 -246.058 -771.551 PRESSAVG: 2448800 416.564 99.825 154.41 99.825 641.111 -232.246 175.28 -212.282 -1054.35 GPRESSAVG: 2448800 422.31 108.467 148.98 79.7368 639.596 -226.418 174.318 -203 -1048.24 ENERGY: 2448800 6467.9215 12172.4112 5012.4383 233.5980 -113479.6726 1399.7171 3.3117 0.0000 35528.9429 -52661.3318 311.2825 -88190.2747 -52477.4468 311.7085 -11845.3382 289.2271 454376.2567 1.1077 4.5557 SMD 2448900 -18.5887 -6.04675 -18.8536 0 0 -89.4118 PRESSURE: 2448900 -11792.5 208.139 62.2136 208.139 -11345.5 -161.668 80.6279 -143.096 -12994.3 GPRESSURE: 2448900 417.84 91.6826 -119.661 210.626 579.57 -133.558 -7.11577 -156.223 -1084.16 PRESSAVG: 2448900 592.227 46.8827 83.7181 46.8827 507.998 -100.482 107.167 -81.3229 -1167.18 GPRESSAVG: 2448900 589.052 41.0239 90.1562 64.5439 507.637 -101.123 103.277 -83.5808 -1170.77 ENERGY: 2448900 6483.3016 12236.1407 5008.0174 222.0516 -113361.8833 1305.8840 2.5068 0.0000 35472.7910 -52631.1902 310.7905 -88103.9813 -52445.7522 311.2709 -12044.1144 -28.9174 455942.2468 -22.3182 -24.6938 SMD 2449000 -18.5233 -5.64903 -18.9166 0 0 -67.8968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2449000 -11857 -129.953 12.3203 -129.953 -11530.1 -460.878 55.9306 -443.529 -13277.1 GPRESSURE: 2449000 445.431 -97.8043 9.29918 -16.1878 542.917 -522.246 92.6197 -335.111 -1155.46 PRESSAVG: 2449000 647.676 42.0695 69.2002 42.0695 575.206 -160.365 101.182 -142.631 -1163.7 GPRESSAVG: 2449000 651.881 46.4963 65.7801 33.5454 574.329 -157.475 105.801 -136.186 -1154.6 TIMING: 2449000 CPU: 27289.7, 0.022863/step Wall: 27289.7, 0.022863/step, 30.5475 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2449000 6512.2537 12196.3866 4935.7150 242.4341 -113394.1779 1350.9426 5.4096 0.0000 35604.2870 -52546.7494 311.9426 -88151.0364 -52353.9304 311.4467 -12221.4021 -55.7047 455989.9212 19.7286 23.8709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2449000 WRITING COORDINATES TO DCD FILE AT STEP 2449000 WRITING COORDINATES TO RESTART FILE AT STEP 2449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2449000 FINISHED WRITING RESTART VELOCITIES SMD 2449100 -18.6082 -5.8647 -19.1893 0 -0 26.5127 PRESSURE: 2449100 -11296.5 -34.4312 254.804 -34.4312 -11338 191.032 288.044 216.103 -13663.3 GPRESSURE: 2449100 1010.74 61.6419 60.1989 -12.8322 956.246 -158.321 122.881 -15.2499 -1430.91 PRESSAVG: 2449100 645.056 -90.5589 74.699 -90.5589 651.668 -165.163 113.825 -143.046 -1241.41 GPRESSAVG: 2449100 645.271 -86.0946 61.6215 -88.5073 655.807 -167.855 117.718 -147.991 -1244.88 ENERGY: 2449100 6475.5566 12320.0092 4988.6290 238.6968 -113300.9988 1212.3500 4.8081 0.0000 35446.7307 -52614.2183 310.5622 -88060.9490 -52427.8054 311.5529 -12099.2636 178.6931 454880.3785 18.4396 18.7333 SMD 2449200 -18.1169 -6.1425 -19.1404 0 -0 9.16547 PRESSURE: 2449200 -11700.6 -213.077 73.8363 -213.077 -11772.6 -117.852 91.3479 -87.8108 -13287.8 GPRESSURE: 2449200 812.93 135.957 74.806 8.26968 725.289 -258.662 3.05777 -124.522 -958.325 PRESSAVG: 2449200 688.751 -27.2493 123.468 -27.2493 636.706 -76.9405 139.715 -42.49 -1233.61 GPRESSAVG: 2449200 688.687 -34.4478 130.49 -28.3791 624.917 -79.3356 123.127 -34.9014 -1227.95 ENERGY: 2449200 6447.5651 12304.3687 4943.1054 256.2011 -113530.1451 1407.5361 3.3484 0.0000 35604.8474 -52563.1728 311.9475 -88168.0202 -52377.7517 311.4150 -12253.6671 193.2980 455504.0134 30.6151 28.5527 SMD 2449300 -18.2211 -5.99877 -18.7124 0 0 -139.854 PRESSURE: 2449300 -11201.1 -556.977 389.884 -556.977 -11159.3 -254.78 405.449 -225.575 -13113.1 GPRESSURE: 2449300 1079.08 -416.047 265.23 -311.437 1077.94 -312.968 440.906 -133.783 -1048.05 PRESSAVG: 2449300 635.843 -77.8667 116.99 -77.8667 549.249 -97.5523 135.954 -69.3255 -1242.57 GPRESSAVG: 2449300 624.144 -63.4791 119.289 -67.2503 561.357 -100.927 150.554 -67.9473 -1244.36 ENERGY: 2449300 6420.3825 12397.4588 4974.2249 265.1292 -113555.7008 1362.4161 3.8066 0.0000 35500.8437 -52631.4391 311.0363 -88132.2828 -52444.2234 311.4199 -11824.4902 369.6569 454422.8211 -19.1579 -19.6204 SMD 2449400 -18.4888 -5.77738 -18.8102 0 0 -106.238 PRESSURE: 2449400 -11640.2 -221.037 257.598 -221.037 -11944.5 273.115 274.118 310.384 -12814.3 GPRESSURE: 2449400 557.07 -203.874 157.387 -45.5754 340.653 169.712 149.672 177.18 -899.361 PRESSAVG: 2449400 599.078 -41.1252 96.2646 -41.1252 512.866 -163.893 113.353 -131.175 -1048.35 GPRESSAVG: 2449400 598.155 -50.9221 84.4408 -44.6683 509.237 -165.713 114.065 -136.427 -1061.07 ENERGY: 2449400 6418.1156 12321.3919 5009.2019 259.5838 -113324.3577 1242.6996 4.9741 0.0000 35378.3267 -52690.0639 309.9629 -88068.3906 -52496.2607 310.8985 -12133.0016 -0.5459 454867.9545 21.1982 15.4393 SMD 2449500 -18.5341 -5.93736 -18.8738 0 0 -84.4709 PRESSURE: 2449500 -11834.4 -267.994 122.881 -267.994 -11784.2 -17.7358 137.784 17.1993 -13459.1 GPRESSURE: 2449500 464.813 -239.036 72.5917 -101.463 432.604 -34.0366 106.949 -163.792 -1506.28 PRESSAVG: 2449500 634.37 -175.596 117.41 -175.596 486.611 -70.853 131.045 -30.3711 -1101.19 GPRESSAVG: 2449500 637.33 -173.888 133.306 -178.103 483.137 -68.6266 124.555 -33.3707 -1089.8 ENERGY: 2449500 6420.3165 12322.6798 5028.2871 273.8691 -113409.1870 1195.1215 4.3963 0.0000 35420.5872 -52743.9295 310.3332 -88164.5167 -52558.1077 310.8837 -12359.2116 -202.9555 454758.6621 6.5954 10.2231 SMD 2449600 -18.4865 -5.95008 -19.4216 0 -0 105.482 PRESSURE: 2449600 -10831.2 -215.003 373.335 -215.003 -11222.2 -246.616 377.385 -217.589 -13113.4 GPRESSURE: 2449600 1034.94 -111.917 194.188 -69.3275 806.258 -93.6378 371.79 -63.945 -1302.33 PRESSAVG: 2449600 678.506 -186.881 68.9034 -186.881 478.221 -102.041 77.5599 -71.3346 -1129.76 GPRESSAVG: 2449600 686.225 -181.14 72.1308 -181.296 478.889 -85.2803 72.7856 -62.5923 -1137.55 ENERGY: 2449600 6374.3476 12438.7566 5011.0910 259.6712 -113211.9492 1056.2182 4.5428 0.0000 35296.1199 -52771.2019 309.2427 -88067.3218 -52585.5632 310.6030 -11722.2770 179.6200 454295.0921 8.9897 9.1887 SMD 2449700 -18.6587 -6.1184 -18.855 0 0 -91.7099 PRESSURE: 2449700 -11797.1 4.98831 23.4675 4.98831 -12042.9 -420.922 31.0337 -387.743 -13699.7 GPRESSURE: 2449700 321.359 38.6536 179.132 -41.9998 329.953 -86.0895 -16.3691 -186.489 -1601.18 PRESSAVG: 2449700 591.188 -71.2051 128.352 -71.2051 487.496 -115.457 142.34 -91.3507 -1132.11 GPRESSAVG: 2449700 583.729 -72.2948 120.196 -71.1707 493.597 -121.017 150.075 -94.5122 -1132.92 ENERGY: 2449700 6464.6425 12409.6646 4917.8099 230.3874 -113248.0633 940.9673 3.9575 0.0000 35470.0766 -52810.5574 310.7668 -88280.6340 -52619.7193 310.5051 -12513.2227 -316.6244 455008.9088 -17.8092 -18.5302 SMD 2449800 -18.69 -6.11937 -19.004 0 0 -40.2922 PRESSURE: 2449800 -11072.5 -176.807 -263.447 -176.807 -11886.9 -227.681 -247.098 -195.5 -13106.8 GPRESSURE: 2449800 667.365 -82.4387 -10.0322 -170.589 679.765 -264.757 -159.748 -122.2 -944.894 PRESSAVG: 2449800 773.578 20.3225 45.3002 20.3225 461.807 22.2134 68.1348 50.9799 -1214.2 GPRESSAVG: 2449800 773.253 12.3747 46.4611 22.7075 461.506 17.0372 69.8989 35.3736 -1205 ENERGY: 2449800 6356.8145 12479.1729 5033.4783 234.5525 -113373.8106 1208.3029 3.8191 0.0000 35325.3102 -52732.3602 309.4984 -88057.6703 -52547.6109 310.7249 -12022.0498 134.0786 455692.2314 7.0608 9.9180 SMD 2449900 -18.7601 -5.92091 -18.8689 0 0 -87.5841 PRESSURE: 2449900 -11062.4 -206.47 -266.505 -206.47 -12061.7 392.4 -229.495 395.3 -13611 GPRESSURE: 2449900 854.488 107.866 172.216 119.42 358.918 283.982 33.0207 141.553 -1170.48 PRESSAVG: 2449900 715.432 -79.5882 89.3253 -79.5882 442.31 48.8827 104.444 71.4181 -1111.86 GPRESSAVG: 2449900 722.193 -62.0103 92.7597 -83.7828 443.801 49.8343 102.1 84.5134 -1116.05 ENERGY: 2449900 6588.1709 12220.1842 4940.6839 241.1468 -113467.3449 1225.3808 1.4898 0.0000 35528.7417 -52721.5467 311.2807 -88250.2884 -52532.5999 310.8372 -12245.0357 14.3075 456125.2344 15.2954 16.6465 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2450000 -18.5169 -5.924 -18.5841 0 0 -186.879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2450000 -11120.4 -193.432 17.1866 -193.432 -11795.5 -335.971 27.9598 -313.987 -12591.6 GPRESSURE: 2450000 754.813 -177.333 125.107 20.7419 692.642 -363.029 144.638 -399.037 -739.185 PRESSAVG: 2450000 604.453 14.852 0.826999 14.852 470.857 -67.6998 14.0354 -53.385 -1042.34 GPRESSAVG: 2450000 597.93 6.16654 -1.9421 15.7166 475.891 -65.3281 6.07498 -54.0855 -1043.96 TIMING: 2450000 CPU: 27312.6, 0.0228414/step Wall: 27312.6, 0.0228414/step, 30.5122 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2450000 6518.6800 12448.5109 4970.4976 237.8819 -113075.6454 1030.6393 2.5052 0.0000 35142.9694 -52723.9610 307.9008 -87866.9305 -52534.9882 310.4752 -11835.8253 236.0900 456562.4017 10.9903 9.9523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2450000 WRITING COORDINATES TO DCD FILE AT STEP 2450000 WRITING COORDINATES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART VELOCITIES SMD 2450100 -18.2688 -5.81458 -18.7726 0 0 -121.716 PRESSURE: 2450100 -11331.8 -195.84 -174.539 -195.84 -12112.7 165.804 -167.244 192.365 -13304 GPRESSURE: 2450100 513.53 -321.467 -201.044 -268.519 104.357 13.1196 -25.0674 -100.56 -1516.18 PRESSAVG: 2450100 659.405 13.4341 51.8784 13.4341 416.298 -14.2911 61.4747 11.3402 -1111.94 GPRESSAVG: 2450100 665.667 7.82827 48.461 8.03259 408.619 -23.047 71.8829 6.41493 -1110.64 ENERGY: 2450100 6399.9701 12384.8760 5002.8568 233.1496 -113277.6657 1175.6314 3.3262 0.0000 35345.4581 -52732.3977 309.6749 -88077.8557 -52534.6826 310.2115 -12249.4966 -299.4302 457046.0532 -12.0786 -12.1192 SMD 2450200 -18.4266 -5.95905 -18.897 0 0 -78.8493 PRESSURE: 2450200 -11448.9 -29.15 221.81 -29.15 -11574.3 -66.7018 228.528 -50.2973 -12380.9 GPRESSURE: 2450200 780.392 107.887 57.7799 -24.294 557.376 -73.5644 199.246 -50.7486 -584.551 PRESSAVG: 2450200 708.658 -31.9176 27.2725 -31.9176 519.537 9.99205 33.93 32.0642 -1234.78 GPRESSAVG: 2450200 706.302 -27.2859 33.1148 -33.4271 515.718 18.8445 38.1525 41.4884 -1236.7 ENERGY: 2450200 6398.2680 12423.2313 4949.6468 246.0292 -113347.1945 1329.8541 1.6341 0.0000 35376.1680 -52622.3630 309.9440 -87998.5310 -52429.8134 310.5192 -11801.3743 251.0724 457384.2117 -2.1957 -4.8946 SMD 2450300 -18.9284 -6.52335 -19.31 0 -0 64.2769 PRESSURE: 2450300 -11504.2 -1.28192 298.876 -1.28192 -11740.4 -21.2659 314.034 -5.99361 -13074.2 GPRESSURE: 2450300 544.007 -5.23727 157.576 36.3334 489.772 67.0653 328.629 -60.9391 -892.736 PRESSAVG: 2450300 535.523 19.8466 79.7492 19.8466 416.723 -80.0758 87.6853 -63.9939 -998.766 GPRESSAVG: 2450300 538.396 17.6899 72.2995 22.8313 419.336 -76.2753 75.4545 -65.7573 -996.703 ENERGY: 2450300 6468.8706 12390.4497 4961.3796 244.1487 -113342.6125 1194.0514 1.4759 0.0000 35505.4169 -52576.8197 311.0764 -88082.2367 -52386.4013 311.1430 -12106.2452 47.0144 457891.3359 -15.5064 -12.9905 SMD 2450400 -18.9262 -6.54842 -19.4827 0 -0 123.93 PRESSURE: 2450400 -12350.8 62.8906 476.249 62.8906 -11949 -507.81 482.899 -486.497 -13599.1 GPRESSURE: 2450400 54.111 192.411 427.309 -10.3205 358.279 -213.677 414.936 -409.492 -1721.59 PRESSAVG: 2450400 694.744 38.928 -19.6361 38.928 466.935 -16.0217 -8.26689 1.76433 -1162.75 GPRESSAVG: 2450400 699.48 27.4611 -7.68733 48.9927 463.983 -16.0889 -8.26702 -8.41853 -1158.39 ENERGY: 2450400 6550.8380 12418.1900 4942.9627 242.2415 -113366.7391 1282.6717 1.7994 0.0000 35481.8666 -52446.1692 310.8700 -87928.0358 -52262.6244 311.6150 -12632.9742 -436.3986 458294.4131 -0.3556 1.6917 SMD 2450500 -18.7536 -6.58235 -19.3262 0 -0 69.1979 PRESSURE: 2450500 -11974.3 148.199 -216.015 148.199 -11792.3 -153.279 -218.665 -135.044 -13521.7 GPRESSURE: 2450500 310.95 56.5067 1.33904 234.402 587.696 -114.101 44.8093 -83.5266 -1343.09 PRESSAVG: 2450500 682.876 32.3241 116.692 32.3241 617.178 -173.451 117.085 -149.214 -1241.98 GPRESSAVG: 2450500 677.56 33.4825 105.345 22.6813 615.926 -179.043 125.161 -136.245 -1244.25 ENERGY: 2450500 6473.5094 12311.7368 4972.0604 231.5532 -113296.9403 1254.5853 1.4753 0.0000 35561.2226 -52490.7974 311.5653 -88052.0200 -52303.6716 311.2475 -12429.4235 -148.1481 458535.7515 19.3589 16.4119 SMD 2450600 -18.4558 -6.91394 -18.897 0 0 -80.2528 PRESSURE: 2450600 -11577.6 113.597 291.138 113.597 -11521.2 -270.829 290.94 -253.546 -13239 GPRESSURE: 2450600 780.416 9.99225 464.024 187.414 478.406 -131.357 320.625 -175.258 -1093.96 PRESSAVG: 2450600 708.608 12.5922 -19.719 12.5922 579.959 -174.533 -20.7237 -156.636 -1313.82 GPRESSAVG: 2450600 706.148 18.4573 -14.957 11.5013 572.753 -164.1 -22.5927 -167.484 -1312.29 ENERGY: 2450600 6389.9377 12389.2461 4979.9715 263.5735 -113439.1993 1340.4880 2.4764 0.0000 35420.4394 -52653.0666 310.3319 -88073.5060 -52457.9315 311.1578 -12112.6239 54.9537 457547.4133 -8.4180 -11.1298 SMD 2450700 -18.0585 -7.12925 -19.2087 0 -0 27.6864 PRESSURE: 2450700 -11467.6 -97.5788 84.6813 -97.5788 -11422.9 273.273 90.534 293.887 -12802.8 GPRESSURE: 2450700 1097.85 24.539 40.4773 -87.1445 663.865 142.442 217.446 157.084 -847.693 PRESSAVG: 2450700 571.966 38.7784 106.359 38.7784 525.626 -27.1157 106.676 -8.96594 -1143.88 GPRESSAVG: 2450700 576.255 39.0293 110.589 35.8499 532.251 -32.6673 100.893 -9.23949 -1145.3 ENERGY: 2450700 6502.8914 12208.9022 5001.4201 256.5725 -113345.7724 1294.8431 2.2912 0.0000 35441.6992 -52637.1526 310.5181 -88078.8519 -52446.4277 310.9496 -11897.7676 304.6743 456708.9934 -15.4294 -12.2637 SMD 2450800 -18.4059 -6.81927 -19.297 0 -0 58.0295 PRESSURE: 2450800 -11329.2 100.605 -565.317 100.605 -11767.1 -82.4777 -561.152 -55.0316 -13436.8 GPRESSURE: 2450800 805.434 -85.1386 -307.373 95.4396 461.7 -260.061 -119.891 27.0692 -1432.03 PRESSAVG: 2450800 706.73 89.1296 30.6497 89.1296 451.86 -47.9022 38.0704 -25.9044 -1180.87 GPRESSAVG: 2450800 704.338 80.2637 30.8782 106.705 463.226 -41.0221 47.1452 -26.4725 -1182.68 ENERGY: 2450800 6460.9555 12414.1444 5028.9703 253.5263 -113476.9526 1160.2803 3.0590 0.0000 35489.2668 -52666.7500 310.9349 -88156.0168 -52488.5831 310.8839 -12177.7296 -54.9648 457203.1725 -7.4265 -5.0384 SMD 2450900 -18.7542 -6.48578 -18.8548 0 0 -95.9399 PRESSURE: 2450900 -11484.2 126.226 -286.261 126.226 -11940.7 111.347 -284.089 151.586 -13037.1 GPRESSURE: 2450900 595.271 3.07982 -55.3349 99.6278 512.539 52.3115 -52.4458 151.815 -1077.84 PRESSAVG: 2450900 737.912 13.5983 -0.522065 13.5983 414.906 -32.0781 3.03705 4.24542 -1192.69 GPRESSAVG: 2450900 728.615 14.3636 -3.04596 3.63883 408.103 -43.3916 -5.51178 4.97123 -1190.46 ENERGY: 2450900 6490.0071 12238.9696 4999.4587 253.5764 -113431.5224 1305.7013 4.5152 0.0000 35434.1536 -52705.1407 310.4520 -88139.2943 -52521.9100 311.1970 -12153.9874 9.9897 456890.8832 -13.2897 -17.9138 SMD 2451000 -18.9107 -6.22192 -18.8821 0 0 -86.7984 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2451000 WRITING COORDINATES TO RESTART FILE AT STEP 2451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2451000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2451000 -11969.8 141.1 -49.1185 141.1 -12109.8 -266.373 -19.3242 -244.782 -12888.2 GPRESSURE: 2451000 332.381 -25.758 91.7827 112.642 111.427 -269.945 104.072 -192.565 -1330.71 PRESSAVG: 2451000 605.771 76.171 77.7574 76.171 453.014 -124.826 83.7332 -89.202 -1052.08 GPRESSAVG: 2451000 609.542 74.762 68.595 76.9608 456.03 -128.583 91.5987 -91.9156 -1056.46 TIMING: 2451000 CPU: 27335.4, 0.0228763/step Wall: 27335.4, 0.0228763/step, 30.5526 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2451000 6356.5461 12194.0295 4977.3721 256.6727 -112954.1337 951.4426 3.8255 0.0000 35355.9964 -52858.2487 309.7673 -88214.2452 -52664.5604 310.1097 -12322.5617 -295.6340 457439.7349 2.2345 3.0380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2451000 SMD 2451100 -18.2786 -6.11295 -18.9578 0 0 -60.8475 PRESSURE: 2451100 -11693.2 396.28 -21.9412 396.28 -12338.5 -297.259 -21.6564 -272.753 -12908.8 GPRESSURE: 2451100 342.178 293.405 42.3563 255.057 -171.705 -161.2 45.912 -175.941 -1323.9 PRESSAVG: 2451100 652.598 43.5798 89.8071 43.5798 373.78 -180.73 102.723 -155.729 -978.884 GPRESSAVG: 2451100 657.577 51.6783 96.2657 42.6293 373.253 -179.447 92.8789 -146.078 -980.079 ENERGY: 2451100 6432.3997 12220.4724 4946.1159 222.2781 -113048.4273 1029.7221 2.3713 0.0000 35285.7395 -52909.3283 309.1517 -88195.0679 -52719.6405 309.7556 -12313.4980 -384.4740 457413.8440 15.8313 16.9170 SMD 2451200 -18.0683 -6.34242 -18.9852 0 0 -51.6937 PRESSURE: 2451200 -11344.9 581.106 452.666 581.106 -11522.8 -8.22865 459.678 19.4711 -13071.6 GPRESSURE: 2451200 1001.55 389.844 338.929 225.01 1005.5 -409.971 374.879 -255.039 -889.181 PRESSAVG: 2451200 565.969 159.954 1.65757 159.954 358.171 -129.577 4.58732 -105.16 -895.971 GPRESSAVG: 2451200 558.172 154.89 -5.25082 158.299 357.324 -122.249 14.4268 -113.064 -889.956 ENERGY: 2451200 6341.7046 12336.6327 4938.1865 246.8593 -113289.5472 1270.2224 3.9474 0.0000 35285.5898 -52866.4047 309.1504 -88151.9944 -52677.7583 309.4115 -11979.7513 372.6231 455808.7954 9.3898 8.5134 LDB: ============= START OF LOAD BALANCING ============== 27347.6 LDB: ============== END OF LOAD BALANCING =============== 27347.6 SMD 2451300 -18.6423 -6.38553 -18.4814 0 0 -227.045 PRESSURE: 2451300 -11983.3 212.173 195.258 212.173 -12250.9 -174.679 203.874 -149.037 -13906.7 GPRESSURE: 2451300 509.539 -37.0627 -86.5667 127.966 299.889 -281.659 26.8155 -311.5 -1652.78 PRESSAVG: 2451300 683.986 52.4119 102.513 52.4119 406.994 -150.573 109.597 -123.992 -1053.74 GPRESSAVG: 2451300 689.54 60.9717 102.014 56.133 412.778 -158.062 109.94 -108.489 -1063.89 ENERGY: 2451300 6453.5641 12317.1848 4977.5635 248.8736 -113430.7830 1294.7322 3.7550 0.0000 35280.3045 -52854.8053 309.1041 -88135.1099 -52658.8379 309.5741 -12713.6691 -281.1166 455546.1534 12.4146 12.8088 LDB: ============= START OF LOAD BALANCING ============== 27349.9 LDB: TIME 27349.9 LOAD: AVG 1.50883 MAX 1.54143 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22601 LDB: TIME 27349.9 LOAD: AVG 1.50883 MAX 1.54143 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22601 LDB: ============== END OF LOAD BALANCING =============== 27349.9 SMD 2451400 -18.6799 -6.48229 -18.5888 0 0 -190.09 PRESSURE: 2451400 -10978.6 141.292 232.489 141.292 -11816.5 54.014 237.404 78.9143 -12700.4 GPRESSURE: 2451400 866.789 140.471 334.349 66.2849 551.35 128.17 87.5632 148.41 -655.905 PRESSAVG: 2451400 698.835 158.296 3.08905 158.296 527.906 -76.6907 12.8104 -55.0611 -1200.79 GPRESSAVG: 2451400 691.547 158.171 3.95486 153.693 517.538 -86.2464 17.1025 -62.1867 -1189.47 ENERGY: 2451400 6423.3166 12182.1455 4930.5224 251.3988 -113191.2945 1040.4873 2.4341 0.0000 35497.4240 -52863.5658 311.0064 -88360.9898 -52680.4569 310.3641 -11831.8287 254.0780 455338.7530 8.6499 6.5381 SMD 2451500 -18.5033 -6.05501 -18.4467 0 0 -239.81 PRESSURE: 2451500 -11686.1 90.4359 240.639 90.4359 -11810 93.7728 247.955 104.419 -12818 GPRESSURE: 2451500 528.996 208.722 255.638 167.717 521.234 258.259 183.694 149.292 -1053.32 PRESSAVG: 2451500 557.375 95.1529 91.1059 95.1529 391.131 4.86265 96.8249 24.1654 -1013.85 GPRESSAVG: 2451500 565.199 102.354 100.616 91.0934 390.287 11.0996 87.0111 20.1784 -1019.16 ENERGY: 2451500 6491.6366 12289.9199 4972.4502 245.4703 -113182.0212 1193.5412 1.3996 0.0000 35152.3629 -52835.2404 307.9831 -87987.6033 -52654.9583 309.9069 -12104.6945 -1.0298 454958.1228 -21.7822 -21.2235 SMD 2451600 -18.6698 -5.98846 -18.4363 0 0 -243.77 PRESSURE: 2451600 -11605.3 240.372 517.282 240.372 -12049.2 258.269 524.478 258.354 -13127.3 GPRESSURE: 2451600 689.359 259.859 349.131 110.008 318.167 379.33 451.678 311.45 -1067.98 PRESSAVG: 2451600 548.7 56.163 50.1951 56.163 458.326 -25.9816 57.3286 -21.0185 -1094.12 GPRESSAVG: 2451600 544.455 54.6145 45.5595 54.145 470.391 -21.7317 55.3532 -23.0951 -1090.68 ENERGY: 2451600 6463.6757 12304.9450 4999.4210 239.3869 -113185.8780 977.1541 1.0228 0.0000 35304.2051 -52896.0674 309.3135 -88200.2725 -52706.2879 310.0058 -12260.5973 -20.1507 454934.5860 -29.0313 -25.2793 SMD 2451700 -18.5399 -5.93413 -18.9811 0 0 -54.8541 PRESSURE: 2451700 -11630.9 34.7867 10.4316 34.7867 -12105 -135.062 24.8222 -134.822 -12901 GPRESSURE: 2451700 450.191 9.59263 97.1642 80.6709 12.2322 -158.707 -146.865 -135.135 -1262.7 PRESSAVG: 2451700 647.665 17.9091 29.6206 17.9091 431.226 -155.582 40.781 -155.853 -987.907 GPRESSAVG: 2451700 652.96 16.9219 36.7494 17.75 427.35 -151.591 42.0335 -156.174 -987.12 ENERGY: 2451700 6498.8057 12262.2235 4962.4893 278.2274 -113381.4742 1166.8255 1.8626 0.0000 35256.9071 -52954.1332 308.8991 -88211.0402 -52773.5913 309.6581 -12212.2654 -266.7579 456085.6306 30.3278 31.0633 SMD 2451800 -18.2632 -6.03073 -19.1716 0 -0 10.9757 PRESSURE: 2451800 -11595.6 -186.067 -72.2115 -186.067 -11494.1 -374.902 -58.7699 -363.131 -12425.4 GPRESSURE: 2451800 1031.18 -193.047 -10.133 -51.3256 827.595 -205.126 17.2116 -415.8 -291.624 PRESSAVG: 2451800 599.967 -45.6965 24.4617 -45.6965 425.085 -145.691 38.533 -138.201 -1199.83 GPRESSAVG: 2451800 610.841 -49.332 29.6928 -26.8111 426.108 -144.776 36.6759 -133.93 -1203.07 ENERGY: 2451800 6460.6072 12290.9713 4995.1259 237.1918 -113508.0892 1352.0506 2.1559 0.0000 35115.6060 -53054.3804 307.6611 -88169.9864 -52873.2396 308.7355 -11838.3821 522.3830 454385.1692 -58.2596 -55.3750 SMD 2451900 -18.6663 -6.17703 -19.2226 0 -0 28.3419 PRESSURE: 2451900 -11786.5 40.9083 -51.3398 40.9083 -11616.6 243.056 -35.4178 261.986 -13234.7 GPRESSURE: 2451900 869.039 64.7768 222.939 141.172 757.325 93.6375 66.1224 12.9529 -970.265 PRESSAVG: 2451900 724.295 78.153 91.3448 78.153 504.644 -120.176 102.82 -107.9 -1167.01 GPRESSAVG: 2451900 716.199 77.3608 79.726 62.6808 498.31 -127.269 106.739 -107.394 -1153.88 ENERGY: 2451900 6465.9578 12314.0544 4987.6981 237.0143 -113781.3032 1291.4548 2.4194 0.0000 35399.4146 -53083.2899 310.1477 -88482.7045 -52891.7647 310.1117 -12212.5979 218.6996 453859.9314 20.6431 20.2089 SMD 2452000 -18.8334 -6.27067 -19.1155 0 0 -9.21029 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2452000 -12276.1 -198.41 104.525 -198.41 -11884.8 -579.635 124.376 -568.311 -13665.3 GPRESSURE: 2452000 437.872 12.7295 161.053 -103.062 527.156 -471.086 53.1746 -407.649 -1539.96 PRESSAVG: 2452000 748.82 30.3222 17.38 30.3222 594.547 -174.266 39.3263 -161.4 -1235.26 GPRESSAVG: 2452000 741.535 27.0852 20.8416 41.4404 591.32 -164.33 34.7286 -168.737 -1240.32 TIMING: 2452000 CPU: 27358.3, 0.0228581/step Wall: 27358.3, 0.0228581/step, 30.5219 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2452000 6437.4349 12272.5243 4955.1032 256.8334 -113693.4524 1234.2753 2.4549 0.0000 35476.7897 -53058.0368 310.8256 -88534.8265 -52863.5687 310.5388 -12608.7541 -191.6444 454672.6859 36.0356 30.8432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2452000 WRITING COORDINATES TO DCD FILE AT STEP 2452000 WRITING COORDINATES TO RESTART FILE AT STEP 2452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2452000 FINISHED WRITING RESTART VELOCITIES SMD 2452100 -18.2996 -6.20502 -18.9681 0 0 -60.7457 PRESSURE: 2452100 -11877.6 -287.653 281.04 -287.653 -11238.1 -456.627 302.869 -446.481 -13690.2 GPRESSURE: 2452100 625.814 -195.299 119.169 -313.807 643.913 -201.884 154.394 -18.8811 -1075.06 PRESSAVG: 2452100 641.786 44.2736 48.9746 44.2736 670.775 -242.48 66.651 -229.552 -1257.02 GPRESSAVG: 2452100 643.529 47.3749 39.7177 38.9476 668.356 -245.901 66.3488 -221.02 -1257.5 ENERGY: 2452100 6467.8500 12217.2789 5002.6482 247.6778 -113355.5548 1238.5160 2.2765 0.0000 35225.1326 -52954.1748 308.6207 -88179.3074 -52765.8639 309.7675 -12268.6526 64.8902 456032.6786 18.5145 18.1293 SMD 2452200 -17.8118 -6.06674 -18.9847 0 0 -55.3534 PRESSURE: 2452200 -11009.2 31.5308 -164.294 31.5308 -11502.1 -319.914 -140.004 -316.386 -13302.6 GPRESSURE: 2452200 852.667 116.935 -7.90457 22.7983 344.832 19.7127 -85.2231 -212.55 -1178.05 PRESSAVG: 2452200 625.054 67.3404 10.2038 67.3404 562.088 -69.0932 37.5736 -61.4497 -1188.68 GPRESSAVG: 2452200 633.182 75.5122 11.6412 57.2541 563.414 -65.6698 38.176 -52.9125 -1192.52 ENERGY: 2452200 6425.9822 12274.4697 5010.2992 254.8915 -113565.6579 1200.8557 3.3003 0.0000 35477.0307 -52918.8286 310.8277 -88395.8592 -52730.5340 310.1526 -11937.9753 6.4821 455306.2725 -0.5140 1.3594 SMD 2452300 -17.7837 -6.49892 -19.0565 0 0 -30.7603 PRESSURE: 2452300 -11376.9 132.344 105.053 132.344 -11395.5 -585.804 128.795 -574.359 -13440.3 GPRESSURE: 2452300 635.37 223.016 -62.0704 70.8042 331.281 -81.0854 48.4784 -373.575 -1471.41 PRESSAVG: 2452300 721.338 245.02 31.26 245.02 499.454 -167.434 55.5904 -162.549 -1180.1 GPRESSAVG: 2452300 704.052 239.396 31.325 257.847 503.901 -165.662 63.6885 -169.825 -1181.79 ENERGY: 2452300 6449.3450 12125.5574 5028.4464 256.9063 -113543.2686 1151.7060 4.0064 0.0000 35525.6648 -53001.6363 311.2538 -88527.3011 -52814.9916 310.3758 -12070.9251 -168.2516 455305.5818 13.5646 8.7208 SMD 2452400 -17.7898 -6.50066 -19.3221 0 -0 61.1692 PRESSURE: 2452400 -11207.4 218.496 396.876 218.496 -11350.7 -402.647 413.621 -381.513 -13665.7 GPRESSURE: 2452400 844.284 125.469 100.451 75.4343 695.575 -364.688 306.815 -290.137 -1291.86 PRESSAVG: 2452400 706.362 103.259 50.575 103.259 518.698 -150.345 73.5666 -128.805 -1274.35 GPRESSAVG: 2452400 717.322 102.348 49.2849 96.4761 522.355 -150.548 71.8999 -130.948 -1268.94 ENERGY: 2452400 6451.8643 12192.5182 5014.5689 263.9532 -113559.0705 1196.7062 3.4874 0.0000 35413.9443 -53022.0280 310.2750 -88435.9723 -52835.7286 309.5302 -12074.5791 82.6649 454477.6516 -16.4306 -9.7541 SMD 2452500 -17.8687 -6.76385 -19.221 0 -0 25.7202 PRESSURE: 2452500 -11707 -7.48293 406.211 -7.48293 -11982.8 -57.9788 408.22 -31.7105 -14043 GPRESSURE: 2452500 384.958 21.7143 302.27 106.767 365.627 -116.427 309.359 -65.1854 -1719.4 PRESSAVG: 2452500 762.719 77.9686 54.2803 77.9686 555.725 -39.3069 61.8178 -15.6359 -1333.83 GPRESSAVG: 2452500 767.228 70.7386 54.0025 84.1066 563.175 -51.3159 54.8675 -5.22426 -1330.2 ENERGY: 2452500 6457.8931 12269.4217 4959.0573 251.5192 -113444.5990 1229.6183 2.7409 0.0000 35287.5180 -52986.8305 309.1673 -88274.3485 -52794.0203 309.7876 -12577.5882 -322.9384 454381.4428 -5.1301 0.0665 SMD 2452600 -18.082 -6.64794 -19.1657 0 -0 6.14174 PRESSURE: 2452600 -11720.5 330.346 -186.935 330.346 -12542 63.5055 -174.054 91.6045 -13352.5 GPRESSURE: 2452600 748.791 318.071 -231.767 212.92 51.3301 159.16 -22.9208 -59.8346 -1235.38 PRESSAVG: 2452600 791.445 78.9868 46.2662 78.9868 517.816 -108.76 54.3755 -80.124 -1217.58 GPRESSAVG: 2452600 788.528 86.1695 47.7632 62.6948 510.882 -109.11 65.3884 -89.6448 -1226.91 ENERGY: 2452600 6492.7102 12362.6974 4923.7263 254.9491 -113173.3154 836.5629 3.2405 0.0000 35430.8488 -52868.5801 310.4231 -88299.4289 -52680.5962 309.6895 -12538.3427 -145.0857 453748.8489 30.5620 24.1658 SMD 2452700 -17.9414 -6.5628 -19.0144 0 0 -46.7515 PRESSURE: 2452700 -11723.6 220.659 -108.473 220.659 -12175.2 -59.8154 -88.5295 -36.1268 -13434.2 GPRESSURE: 2452700 534.047 104.018 74.4346 250.945 238.821 30.0244 -29.2168 103.361 -1236.61 PRESSAVG: 2452700 743.495 143.437 15.0577 143.437 492.014 74.3026 30.9388 100.09 -1209.94 GPRESSAVG: 2452700 744.365 132.733 21.1649 155.655 482.409 80.9928 23.1181 102.001 -1214.91 ENERGY: 2452700 6464.2951 12531.2147 5013.7243 230.8737 -113069.7327 929.7031 2.4044 0.0000 35162.8770 -52734.6405 308.0753 -87897.5175 -52554.1424 310.7538 -12444.3272 -154.5818 454521.3388 8.5234 3.9538 SMD 2452800 -18.1558 -6.41555 -18.8606 0 0 -100.551 PRESSURE: 2452800 -11183.8 -12.9596 215.68 -12.9596 -11392.3 78.2206 232.046 99.9063 -13293.3 GPRESSURE: 2452800 982.697 70.773 270.16 -5.56355 865.531 -62.8234 186.952 27.2321 -1178.15 PRESSAVG: 2452800 822.36 59.4486 67.6224 59.4486 483.472 -53.7837 84.151 -31.5628 -1255.85 GPRESSAVG: 2452800 822.176 74.2546 70.5792 61.4482 484.266 -54.1955 80.7164 -40.8772 -1249.37 ENERGY: 2452800 6505.6672 12245.7968 4946.5685 240.4636 -113179.0784 1149.9432 1.6604 0.0000 35309.3046 -52779.6740 309.3582 -88088.9786 -52594.2610 309.9931 -11956.4515 223.3592 454270.3250 16.6593 19.0249 SMD 2452900 -18.4211 -6.09742 -19.1005 0 0 -17.5372 PRESSURE: 2452900 -11507.2 204.524 61.563 204.524 -11779.7 85.9455 75.0908 100.908 -12815.4 GPRESSURE: 2452900 749.524 191.594 130.363 4.49558 436.51 -32.9501 281.634 -64.6874 -713.667 PRESSAVG: 2452900 689.918 101.894 -6.62712 101.894 509.928 -55.6255 7.52881 -37.2579 -1151.27 GPRESSAVG: 2452900 687.732 97.8286 -6.75143 96.3494 503 -64.6284 3.98816 -36.7236 -1147.64 ENERGY: 2452900 6388.6689 12216.8912 5022.3322 240.8828 -113059.6014 896.7456 1.4467 0.0000 35472.6085 -52820.0255 310.7889 -88292.6340 -52623.9188 310.1174 -12034.1138 157.4554 454327.7531 16.1931 14.3648 SMD 2453000 -18.391 -5.7896 -19.0402 0 0 -38.8321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2453000 WRITING COORDINATES TO RESTART FILE AT STEP 2453000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2453000 -11318.2 437.268 -55.7734 437.268 -11813.6 -223.433 -45.7623 -205.085 -13599 GPRESSURE: 2453000 866.225 256.004 -1.22025 308.274 451.454 -376.743 228.892 -201.113 -1397.99 PRESSAVG: 2453000 539.099 50.2029 -78.1121 50.2029 577.234 -112.779 -67.2496 -100.068 -1137.06 GPRESSAVG: 2453000 540.875 41.1997 -78.6993 46.6005 586.968 -112.846 -61.1689 -88.6051 -1137.25 TIMING: 2453000 CPU: 27381.2, 0.0229197/step Wall: 27381.2, 0.0229197/step, 30.5978 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2453000 6438.9888 12367.2571 4932.5418 243.6257 -113305.9255 1151.1617 1.5466 0.0000 35346.3631 -52824.4405 309.6829 -88170.8037 -52634.8145 310.2522 -12243.6189 -26.7714 453378.4079 -6.9087 -3.1357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2453000 WRITING VELOCITIES TO RESTART FILE AT STEP 2453000 FINISHED WRITING RESTART VELOCITIES SMD 2453100 -18.4897 -5.81763 -18.7301 0 0 -146.922 PRESSURE: 2453100 -11234.4 151.646 8.28799 151.646 -11662.2 -75.4121 24.8707 -45.5272 -13197.1 GPRESSURE: 2453100 620.226 245.434 -63.2937 215.456 363.058 -57.4953 194.288 -38.41 -1298.33 PRESSAVG: 2453100 698.991 51.7906 -1.05652 51.7906 521.787 -112.914 15.0518 -92.332 -1162.19 GPRESSAVG: 2453100 700.071 52.2725 -4.24997 52.7169 522.513 -109.143 21.9842 -97.7853 -1164.92 ENERGY: 2453100 6409.3916 12218.8130 4972.4462 264.3544 -113187.6681 953.0149 3.3784 0.0000 35554.8317 -52811.4379 311.5093 -88366.2696 -52626.4618 311.0747 -12031.2333 -105.0147 454066.8803 19.5301 19.2204 SMD 2453200 -18.3975 -6.36371 -19.0325 0 0 -42.1998 PRESSURE: 2453200 -11808.2 425.906 -157.825 425.906 -11149.8 -177.093 -140.821 -152.581 -13550.4 GPRESSURE: 2453200 705.365 469.099 -151.835 237.09 878.563 -170.985 -139.261 -120.543 -1402.39 PRESSAVG: 2453200 631.082 217.092 -59.4222 217.092 483.03 -154.646 -44.2029 -126.446 -1215.55 GPRESSAVG: 2453200 633.062 223.67 -54.6812 218.149 489.754 -153.162 -52.5764 -127.54 -1213.55 ENERGY: 2453200 6399.3990 12418.8760 5016.3203 238.8052 -113208.9198 1245.3284 3.0624 0.0000 35071.2706 -52815.8578 307.2727 -87887.1284 -52633.8481 310.4418 -12169.4762 60.5142 453665.8675 -33.8123 -30.2460 SMD 2453300 -18.0334 -6.41095 -18.8084 0 0 -120.413 PRESSURE: 2453300 -11310 488.27 -464.802 488.27 -11740.8 -34.4765 -449.45 -7.18429 -13444.9 GPRESSURE: 2453300 1037.3 271.993 -345.014 395.736 373.383 -149.067 -77.6461 -109.572 -1306.95 PRESSAVG: 2453300 700.234 98.7225 -98.0282 98.7225 474.455 -42.843 -80.5363 -16.0678 -1196.22 GPRESSAVG: 2453300 709.91 97.7758 -109.162 107.849 468.359 -41.6673 -79.6435 -9.054 -1196.41 ENERGY: 2453300 6388.8989 12307.8616 4961.1174 245.2013 -113304.0310 1232.9000 2.4481 0.0000 35328.7144 -52836.8893 309.5282 -88165.6037 -52653.3733 309.6610 -12165.2525 34.5780 454453.7915 -7.1765 -6.0469 SMD 2453400 -18.0921 -6.32895 -18.786 0 0 -128.541 PRESSURE: 2453400 -12267.5 86.4787 -97.588 86.4787 -11936.4 -111.673 -87.5302 -84.4638 -13238.4 GPRESSURE: 2453400 -47.7783 93.2002 -17.5629 -153.597 467.909 -301.913 188.722 -172.078 -1202.48 PRESSAVG: 2453400 576.1 119.477 -78.6929 119.477 435.641 -23.6941 -66.3981 2.21448 -1043.92 GPRESSAVG: 2453400 571.538 118.221 -75.0895 105.542 431.334 -24.8509 -57.9126 -4.5425 -1049.09 ENERGY: 2453400 6511.9404 12382.5390 4971.4785 237.6039 -113166.0280 958.2108 2.1881 0.0000 35277.6921 -52824.3753 309.0812 -88102.0674 -52637.5734 310.2000 -12480.7476 -260.7837 454831.8954 -10.7274 -15.4053 SMD 2453500 -18.4475 -5.7928 -19.2083 0 -0 17.8217 PRESSURE: 2453500 -11419.7 -37.3952 -38.1758 -37.3952 -11600.2 -158.442 -40.5846 -136.662 -12666.3 GPRESSURE: 2453500 984.266 -94.7949 97.9918 -117.814 988.51 -58.1171 103.225 -33.994 -563.203 PRESSAVG: 2453500 617.155 0.859312 -28.7875 0.859312 403.152 -91.899 -26.5736 -66.3334 -1120.16 GPRESSAVG: 2453500 612.08 -6.33243 -33.6878 -1.13001 414.351 -83.2424 -42.3493 -66.2816 -1117.03 ENERGY: 2453500 6410.5236 12322.6261 5024.1511 246.7423 -113535.0465 1425.9498 1.0327 0.0000 35281.9819 -52822.0390 309.1188 -88104.0209 -52641.0501 309.8129 -11895.3756 469.8579 454170.4241 -33.2841 -30.1998 SMD 2453600 -18.3671 -5.98045 -19.2838 0 -0 43.7108 PRESSURE: 2453600 -11676.2 -104.055 -127.1 -104.055 -11830.3 -394.368 -131.577 -376.897 -13151.5 GPRESSURE: 2453600 491.121 33.2601 29.9689 63.9252 370.551 -153.443 -19.0165 -2.35101 -960.112 PRESSAVG: 2453600 711.677 -18.747 -139.736 -18.747 469.221 -142.383 -141.253 -121.282 -1250.89 GPRESSAVG: 2453600 699.83 -9.88843 -138.72 -13.6653 465.304 -155.02 -130.715 -110.626 -1251.79 ENERGY: 2453600 6463.2062 12272.7664 4932.3091 240.2562 -113189.3785 1134.6212 0.5968 0.0000 35397.6374 -52747.9852 310.1321 -88145.6225 -52560.7136 310.7268 -12219.3194 -32.8131 454263.3263 -23.3297 -28.8850 SMD 2453700 -18.5989 -6.00107 -19.3807 0 -0 77.0019 PRESSURE: 2453700 -12087.9 162.202 -234.633 162.202 -12697 -175.447 -239.639 -158.88 -13532.2 GPRESSURE: 2453700 72.2336 -94.5294 -269.565 119.81 -124.328 -84.2945 -198 40.6008 -1661.04 PRESSAVG: 2453700 746.564 7.5738 -37.6837 7.5738 424.135 3.8487 -41.8827 19.8039 -1068.61 GPRESSAVG: 2453700 754.035 12.1908 -39.7416 23.0045 418.281 12.3446 -48.6471 10.3588 -1067.82 ENERGY: 2453700 6438.3406 12248.2740 4997.7049 257.8270 -112778.4589 812.7652 0.6101 0.0000 35329.6846 -52693.2525 309.5367 -88022.9371 -52512.7680 310.1234 -12772.3929 -571.0449 454939.0025 34.0289 34.8314 SMD 2453800 -18.5101 -5.70235 -19.3417 0 -0 63.1299 PRESSURE: 2453800 -11281.1 154.689 -227.806 154.689 -11902.5 -278.256 -231.589 -255.697 -13022.7 GPRESSURE: 2453800 983.781 -66.54 -69.1155 -157.524 641.329 -81.38 -92.6358 -86.303 -1183.32 PRESSAVG: 2453800 730.648 -74.4767 -120.366 -74.4767 535.922 -111.966 -121.569 -96.419 -1263.12 GPRESSAVG: 2453800 730.743 -75.562 -108.269 -87.3266 542.942 -116.833 -126.584 -95.9081 -1257.76 ENERGY: 2453800 6375.7312 12359.4998 5032.6244 246.3324 -113322.4973 1186.5264 1.3604 0.0000 35354.5978 -52765.8249 309.7550 -88120.4227 -52575.3617 310.8263 -12068.7500 147.2628 453619.0748 1.1508 5.3085 SMD 2453900 -18.7335 -6.03769 -19.2044 0 -0 15.0903 PRESSURE: 2453900 -11481.8 -201.333 -189.028 -201.333 -11378.3 -303.028 -186.509 -291.132 -12731 GPRESSURE: 2453900 751.887 -36.5961 -53.2836 -134.497 630.445 -131.22 6.77777 -15.5614 -783.114 PRESSAVG: 2453900 627.823 33.0092 -17.7808 33.0092 534.862 -166.369 -22.2069 -148.26 -1175.09 GPRESSAVG: 2453900 631.248 27.9374 -24.854 30.6533 533.727 -158.284 -13.4335 -142.024 -1183.55 ENERGY: 2453900 6395.3330 12290.2653 4995.3451 254.6334 -113371.5461 1278.4018 1.0131 0.0000 35337.0018 -52819.5527 309.6008 -88156.5545 -52633.2076 310.8306 -11863.7004 199.7395 454575.2287 -4.1365 -6.1922 SMD 2454000 -18.183 -6.03554 -19.3199 0 -0 54.8448 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2454000 -11920.5 -447.638 -66.9034 -447.638 -12248.3 -324.357 -72.3967 -311.801 -13447.1 GPRESSURE: 2454000 417.196 -259.813 -155.822 -127.384 54.3625 -340.324 -177.753 -195.98 -1372.93 PRESSAVG: 2454000 627.405 -40.0893 -88.2904 -40.0893 557.367 -114.637 -87.9696 -101.476 -1258.67 GPRESSAVG: 2454000 622.945 -35.0836 -83.7404 -33.3896 547.828 -132.198 -94.5715 -115.416 -1249.35 TIMING: 2454000 CPU: 27404.1, 0.0228698/step Wall: 27404.1, 0.0228698/step, 30.5248 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2454000 6382.3248 12328.3858 4966.3970 262.0869 -113201.1873 997.7318 0.5161 0.0000 35416.6879 -52847.0571 310.2990 -88263.7449 -52657.7152 310.2233 -12538.6200 -300.4586 454817.1655 -24.6335 -26.1920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2454000 WRITING COORDINATES TO DCD FILE AT STEP 2454000 WRITING COORDINATES TO RESTART FILE AT STEP 2454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2454000 FINISHED WRITING RESTART VELOCITIES SMD 2454100 -17.4969 -6.45265 -19.3657 0 -0 70.4064 PRESSURE: 2454100 -11766.1 -177.056 169.381 -177.056 -12085.6 159.324 170.644 169.813 -13434.3 GPRESSURE: 2454100 493.338 53.7974 -54.7136 -266.999 543.558 150.221 113.384 109.364 -1373.82 PRESSAVG: 2454100 671.445 -12.0656 -70.9763 -12.0656 506.534 -54.577 -71.3867 -44.4426 -1130.41 GPRESSAVG: 2454100 680.489 -18.5806 -80.1867 -9.93838 511.798 -51.5163 -65.7362 -38.4268 -1141.3 ENERGY: 2454100 6414.4465 12285.0406 4981.4941 243.9975 -113442.7457 1368.9497 0.3915 0.0000 35233.1644 -52915.2614 308.6911 -88148.4258 -52733.0517 310.7543 -12428.6716 -112.3082 453900.5475 15.8550 16.9963 SMD 2454200 -17.1684 -6.80559 -19.1367 0 0 -9.4998 PRESSURE: 2454200 -11949 -367.374 -101.708 -367.374 -12266.2 68.2087 -100.875 72.794 -13348.9 GPRESSURE: 2454200 471.133 -270.356 -120.093 -346.201 128.279 25.8346 -61.1817 104.522 -1320.32 PRESSAVG: 2454200 539.66 -35.2557 -129.031 -35.2557 512.172 -82.9867 -128.057 -73.059 -1138.88 GPRESSAVG: 2454200 539.22 -33.5107 -115.897 -26.3077 504.686 -69.7792 -130.617 -80.661 -1131.11 ENERGY: 2454200 6411.1301 12276.6332 4945.4830 243.1300 -113326.2673 1144.3753 0.4235 0.0000 35310.9433 -52994.1488 309.3725 -88305.0921 -52802.7674 310.5823 -12521.3399 -240.3037 454197.7289 -29.0155 -29.0665 SMD 2454300 -17.0984 -6.91067 -19.3669 0 -0 70.1377 PRESSURE: 2454300 -11699.9 -380.042 -138.144 -380.042 -11675.7 -200.123 -136.69 -193.575 -12969.3 GPRESSURE: 2454300 934.093 -328.095 -78.6536 -292.725 644.108 -143.846 -28.0641 -172.273 -858.896 PRESSAVG: 2454300 704.044 23.3951 -52.8648 23.3951 414.927 -1.23123 -51.9719 6.95233 -1109.86 GPRESSAVG: 2454300 699.849 18.9858 -62.5844 2.41947 417.175 -1.49098 -55.7891 15.557 -1107.78 ENERGY: 2454300 6366.8739 12315.0864 4963.9187 269.8104 -113163.5080 1061.2045 0.5442 0.0000 35253.6895 -52932.3805 308.8709 -88186.0700 -52744.7180 309.4750 -12114.9614 239.7685 454761.2915 3.0367 3.0806 SMD 2454400 -17.0774 -6.46955 -19.604 0 -0 152.148 PRESSURE: 2454400 -12063.7 192.314 -302.331 192.314 -11854 -192.631 -301.348 -183.766 -13518 GPRESSURE: 2454400 435.614 209.084 -206.57 322.891 136.338 -125.197 -211.851 -138.704 -1614.64 PRESSAVG: 2454400 618.715 -26.6477 -25.6203 -26.6477 499.821 -30.0973 -23.9206 -23.6227 -1024.67 GPRESSAVG: 2454400 616.636 -20.8468 -17.6026 -19.0771 505.731 -37.9611 -21.7083 -20.8314 -1028.18 ENERGY: 2454400 6375.1544 12216.5980 4980.5685 245.8870 -113233.6302 1075.7962 0.9332 0.0000 35423.8878 -52914.8051 310.3621 -88338.6929 -52726.8432 309.6816 -12478.5578 -347.5635 454903.1713 31.2898 31.3957 SMD 2454500 -17.153 -6.79114 -19.2161 0 -0 17.0445 PRESSURE: 2454500 -12234.1 177.795 -10.8812 177.795 -10765 -249.47 -6.24187 -234.401 -12706.7 GPRESSURE: 2454500 420.84 253.472 -154.563 316.35 1070.07 -330.827 -35.2408 -269.12 -618.667 PRESSAVG: 2454500 543.538 60.9543 -120.841 60.9543 551.649 -99.7654 -115.782 -83.1598 -1165.16 GPRESSAVG: 2454500 549.144 74.1103 -129.701 49.5504 559.546 -88.4372 -117.616 -88.4652 -1167.14 ENERGY: 2454500 6416.8546 12471.0259 5031.2715 266.2259 -113326.3677 1094.7868 0.6733 0.0000 35222.2534 -52823.2762 308.5955 -88045.5297 -52636.6623 309.2705 -11901.9577 290.7494 455143.5304 -23.3229 -19.4838 SMD 2454600 -17.363 -6.43592 -19.4021 0 -0 81.3354 PRESSURE: 2454600 -11920.7 74.0047 -378.713 74.0047 -11997.3 14.5925 -379.815 29.1365 -13883.9 GPRESSURE: 2454600 523.697 -133.86 -362.245 -100.234 395.733 -106.796 -289.322 53.7493 -1664.97 PRESSAVG: 2454600 584.788 -45.0298 -100.058 -45.0298 598.241 -147.389 -95.5384 -133.076 -1132.44 GPRESSAVG: 2454600 582.717 -52.8463 -95.5586 -41.5965 592.336 -148.659 -94.0615 -140.528 -1128.27 ENERGY: 2454600 6438.8903 12365.6795 4961.3983 262.9698 -113197.4114 1021.2468 0.4856 0.0000 35369.2712 -52777.4698 309.8836 -88146.7411 -52590.6070 310.0192 -12600.6223 -248.5146 455500.5162 16.8620 15.5949 SMD 2454700 -17.8599 -6.55425 -19.6914 0 -0 181.48 PRESSURE: 2454700 -11644.2 231.593 -240.975 231.593 -11529 65.5757 -244.552 59.4586 -12816.7 GPRESSURE: 2454700 930.316 -46.8517 -170.709 41.1575 536.727 206.977 -79.0585 21.6818 -808.557 PRESSAVG: 2454700 644.926 -49.4858 -33.1329 -49.4858 629.197 57.1621 -34.6046 60.4703 -1297.62 GPRESSAVG: 2454700 637.809 -47.352 -34.3208 -52.714 630.663 50.1271 -40.5875 64.2023 -1300.14 ENERGY: 2454700 6445.4335 12345.1016 4996.3343 249.5458 -113192.4956 1097.2924 0.2533 0.0000 35210.1350 -52848.3996 308.4893 -88058.5346 -52662.9186 309.8062 -11996.6104 219.4954 454956.7999 -7.8316 -10.5575 SMD 2454800 -17.7574 -6.5143 -19.5159 0 -0 120.179 PRESSURE: 2454800 -12304.6 211.424 -155.45 211.424 -11255.2 161.274 -164.485 161.022 -12417.9 GPRESSURE: 2454800 219.346 89.084 -203.048 33.2866 751.164 -57.3267 -48.2577 120.463 -800.608 PRESSAVG: 2454800 529.161 164.713 -141.495 164.713 666.425 25.9396 -150.173 20.8711 -1186.17 GPRESSAVG: 2454800 534.767 154.306 -143.935 164.582 653.495 17.0546 -143.562 33.2537 -1188.49 ENERGY: 2454800 6470.8748 12129.6207 4982.4998 236.1860 -113205.0100 1118.8523 0.6508 0.0000 35454.1638 -52812.1618 310.6273 -88266.3255 -52628.9064 309.4948 -11992.5846 56.6340 455744.4637 3.1377 -0.0758 SMD 2454900 -17.4342 -6.08424 -19.1623 0 0 -3.02916 PRESSURE: 2454900 -12257 -7.82344 58.7109 -7.82344 -12309.7 184.849 60.3714 184.058 -13661.9 GPRESSURE: 2454900 -51.9366 0.52073 -19.7274 55.7343 -36.8361 197.596 76.2742 146.745 -1572.91 PRESSAVG: 2454900 524.668 112.916 -20.7505 112.916 547.365 12.01 -22.0492 15.079 -1054.17 GPRESSAVG: 2454900 522.711 122.617 -21.9673 120.225 556.698 8.83316 -23.3061 -2.91327 -1051.83 ENERGY: 2454900 6481.7602 12294.9953 4964.9643 241.3381 -113170.7561 892.7215 0.2092 0.0000 35437.3175 -52857.4502 310.4797 -88294.7677 -52672.4522 310.1069 -12742.8800 -553.8947 455745.5932 5.9533 9.1945 SMD 2455000 -17.575 -6.17811 -19.1185 0 0 -18.5895 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2455000 -11464.4 30.9231 -291.035 30.9231 -11772.7 -154.113 -288.885 -153.576 -13414 GPRESSURE: 2455000 602.327 102.381 -28.4655 -70.6121 360.484 -222.98 -141.153 -238.105 -1559.11 PRESSAVG: 2455000 630.644 59.1488 -49.1942 59.1488 526.159 58.2761 -48.3154 57.3965 -1143.88 GPRESSAVG: 2455000 631.13 51.95 -37.2181 65.5854 526.746 61.4638 -49.7839 71.0815 -1143.09 TIMING: 2455000 CPU: 27426.9, 0.0228643/step Wall: 27426.9, 0.0228643/step, 30.5111 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2455000 6465.1609 12201.8971 4948.6970 235.1953 -113331.1608 1202.5579 0.3572 0.0000 35439.2184 -52838.0769 310.4964 -88277.2954 -52648.7803 310.6214 -12217.0395 -198.7661 455702.0845 4.3063 4.9275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2455000 WRITING COORDINATES TO DCD FILE AT STEP 2455000 WRITING COORDINATES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART VELOCITIES SMD 2455100 -17.4876 -6.28865 -19.3759 0 -0 70.4851 PRESSURE: 2455100 -11919.8 388.39 131.329 388.39 -11389.1 239.407 124.673 237.716 -13600.2 GPRESSURE: 2455100 232.377 423.298 -2.75419 325.954 534.13 148.127 46.8193 252.985 -1431.82 PRESSAVG: 2455100 572.413 16.2158 -27.4213 16.2158 520.76 5.57352 -29.2469 4.85328 -1133.58 GPRESSAVG: 2455100 577.028 30.5693 -39.6738 9.22819 523.063 11.9743 -19.1904 -10.5369 -1131.24 ENERGY: 2455100 6588.9777 12227.7071 4956.8782 251.7839 -113435.7613 1121.0128 0.4194 0.0000 35454.5313 -52834.4507 310.6306 -88288.9820 -52643.3904 310.5441 -12303.0298 -221.7703 455270.8576 -13.4703 -10.3841 SMD 2455200 -17.6566 -6.62789 -19.4673 0 -0 101.886 PRESSURE: 2455200 -11128 111.241 445.131 111.241 -11815.6 61.5969 445.208 54.0537 -13595.9 GPRESSURE: 2455200 908.499 180.178 289.642 28.7677 516.927 34.8223 257.428 125.747 -1076.62 PRESSAVG: 2455200 767.417 58.0079 6.01893 58.0079 503.074 -2.70096 1.03108 -6.31186 -1329.39 GPRESSAVG: 2455200 762.458 38.9464 16.9126 68.7632 513.494 -8.76942 -15.5882 13.7012 -1326.99 ENERGY: 2455200 6509.3549 12429.4226 4995.8288 231.7321 -113482.0520 1218.2313 0.8272 0.0000 35200.2507 -52896.4045 308.4027 -88096.6552 -52707.2893 310.6651 -12179.7949 116.2682 455360.9654 -19.6313 -17.0140 LDB: ============= START OF LOAD BALANCING ============== 27439.1 LDB: ============== END OF LOAD BALANCING =============== 27439.1 SMD 2455300 -17.5476 -6.5631 -19.5799 0 -0 140.65 PRESSURE: 2455300 -11321 -42.4774 346.777 -42.4774 -12511.6 21.3114 343.936 11.9946 -13685.4 GPRESSURE: 2455300 536.753 94.0654 202.57 -23.7697 70.1167 4.66441 134.633 -36.1402 -1370.71 PRESSAVG: 2455300 609.885 50.1997 25.7078 50.1997 478.277 80.9929 23.8482 70.7376 -1072.06 GPRESSAVG: 2455300 610.855 50.9148 22.7514 54.4454 469.985 89.7869 32.672 60.466 -1072.76 ENERGY: 2455300 6413.7204 12315.1517 5043.9831 261.5184 -113486.2565 1145.1403 1.6457 0.0000 35421.5174 -52883.5795 310.3413 -88305.0969 -52696.7371 310.2123 -12506.0016 -254.6122 455744.7016 5.3658 2.6944 LDB: ============= START OF LOAD BALANCING ============== 27441.4 LDB: TIME 27441.4 LOAD: AVG 1.50962 MAX 1.54533 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22768 LDB: TIME 27441.4 LOAD: AVG 1.50962 MAX 1.54533 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22768 LDB: ============== END OF LOAD BALANCING =============== 27441.4 SMD 2455400 -17.5116 -6.6388 -19.7108 0 -0 185.787 PRESSURE: 2455400 -11382.2 -231.727 -321.313 -231.727 -11752.3 384.577 -323.137 380.113 -13065.8 GPRESSURE: 2455400 697.544 31.2299 -348.19 -70.6791 707.745 269.815 -343.609 351.752 -1160.3 PRESSAVG: 2455400 738.848 -34.6487 -106.294 -34.6487 520.668 102.895 -109.808 99.2866 -1167.94 GPRESSAVG: 2455400 739.222 -20.8555 -113.465 -51.4759 517.835 98.7216 -104.415 87.558 -1176.21 ENERGY: 2455400 6415.1690 12252.7578 5021.6185 259.7947 -113440.9542 1260.6545 0.8962 0.0000 35332.3359 -52897.7277 309.5600 -88230.0636 -52706.9674 310.2110 -12066.7575 81.6622 455408.3647 30.5270 26.9492 SMD 2455500 -17.4417 -6.86071 -20.0743 0 -0 311.713 PRESSURE: 2455500 -10833 -397.611 -377.641 -397.611 -11492.7 243.383 -383.571 234.219 -12388.4 GPRESSURE: 2455500 1294.44 -235.478 -176.353 -102.805 1037.25 305.527 -283.373 177.706 -386.737 PRESSAVG: 2455500 556.699 7.57134 -88.8483 7.57134 504.276 -27.541 -93.1904 -32.9111 -1141.3 GPRESSAVG: 2455500 555.396 -0.821499 -75.4075 16.8484 503.705 -34.8599 -88.9742 -16.8768 -1133.84 ENERGY: 2455500 6364.6011 12322.0964 5008.5357 248.3665 -113471.5771 1283.3939 0.4049 0.0000 35257.6342 -52986.5444 308.9055 -88244.1786 -52806.3352 309.6954 -11571.3594 648.3182 454293.9572 -26.7738 -24.9123 SMD 2455600 -17.3624 -6.37679 -19.6509 0 -0 164.283 PRESSURE: 2455600 -12062.8 15.0164 -402.574 15.0164 -12304.6 -95.5264 -401.537 -101.687 -13055.7 GPRESSURE: 2455600 227.968 7.58551 -373.504 125.843 -319.731 -25.685 -339.423 -39.459 -1282.11 PRESSAVG: 2455600 683.477 15.5403 -85.1788 15.5403 415.457 34.6867 -90.9057 27.9871 -1121.59 GPRESSAVG: 2455600 689.981 15.8083 -89.3336 10.1038 411.864 38.8226 -89.7974 25.3983 -1132.26 ENERGY: 2455600 6354.3099 12515.7575 4985.2371 287.8478 -113318.1074 917.3862 0.6448 0.0000 35317.3251 -52939.5990 309.4284 -88256.9241 -52749.2518 310.1242 -12474.3654 -457.9559 454989.9579 -7.5528 -10.1398 SMD 2455700 -16.9276 -6.91547 -19.0394 0 0 -48.4992 PRESSURE: 2455700 -11924.8 188.897 -43.7331 188.897 -11471.5 87.3349 -48.5224 76.7902 -13024.1 GPRESSURE: 2455700 561.843 135.718 59.1692 -62.2506 606.967 75.3717 -125.152 -4.39655 -985.116 PRESSAVG: 2455700 705.741 -10.3343 -105.828 -10.3343 404.019 -3.19873 -107.735 -12.0825 -1070.09 GPRESSAVG: 2455700 707.16 -16.3189 -106.871 -12.454 408.713 -0.907795 -114.039 -8.5997 -1068.09 ENERGY: 2455700 6449.1405 12393.8506 4982.0238 242.0826 -113478.7845 1191.4009 1.3360 0.0000 35348.6468 -52870.3031 309.7029 -88218.9499 -52690.4267 310.1270 -12140.1639 61.2317 454546.0818 13.2237 15.9281 SMD 2455800 -16.6693 -7.00892 -19.0807 0 0 -34.5084 PRESSURE: 2455800 -11217 133.412 -354.067 133.412 -11653.8 -238.844 -354.45 -242.122 -13307.2 GPRESSURE: 2455800 868.866 234.348 -31.1756 109.839 421.583 -104.481 -315.789 -172.54 -1032.46 PRESSAVG: 2455800 720.413 33.2017 -115.703 33.2017 440.972 -63.8869 -119.241 -69.2002 -1167 GPRESSAVG: 2455800 710.413 39.0454 -119.288 32.3768 446.908 -63.2041 -118.121 -70.5301 -1159.51 ENERGY: 2455800 6385.3109 12449.0283 4998.6812 244.5161 -113085.3788 944.4854 0.9793 0.0000 35275.7496 -52786.6279 309.0642 -88062.3775 -52597.1612 309.8462 -12059.3501 85.9974 455549.8401 -1.8717 -0.7299 SMD 2455900 -16.4582 -6.94969 -19.706 0 -0 182.399 PRESSURE: 2455900 -11946.7 156.341 16.7837 156.341 -12449.4 3.51152 5.72572 4.98021 -13258.8 GPRESSURE: 2455900 437.942 55.1279 74.8657 130.33 -66.6724 -76.1217 -46.3582 -161.301 -1196.09 PRESSAVG: 2455900 686.34 54.6615 -123.912 54.6615 404.465 -94.2154 -131.485 -98.012 -1180.44 GPRESSAVG: 2455900 694.122 57.9993 -114.24 56.9618 405.963 -93.4416 -131.275 -97.8997 -1175.85 ENERGY: 2455900 6373.8062 12269.6046 4969.5114 242.1315 -112978.9131 951.9576 0.9844 0.0000 35382.3496 -52788.5677 309.9981 -88170.9174 -52595.0869 310.1013 -12551.6350 -274.9390 455461.3141 -29.8783 -25.2555 SMD 2456000 -16.2089 -7.13239 -19.7193 0 -0 186.648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2456000 -11775.1 -348.481 -158.204 -348.481 -11431.9 -111.788 -163.88 -108.939 -13352.2 GPRESSURE: 2456000 853.971 -313.563 -139.427 -352.485 904.18 -139.325 -267.272 -76.8004 -1123.72 PRESSAVG: 2456000 675.562 -30.6932 -36.1138 -30.6932 516.349 -89.4971 -45.5441 -89.173 -1161.09 GPRESSAVG: 2456000 682.867 -26.2461 -40.322 -32.9174 509.338 -92.4562 -56.0252 -88.6617 -1172.17 TIMING: 2456000 CPU: 27449.8, 0.0228332/step Wall: 27449.8, 0.0228332/step, 30.4633 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2456000 6315.6238 12369.2463 4958.2545 250.7131 -113134.9852 1091.2116 0.8617 0.0000 35311.7849 -52837.2893 309.3799 -88149.0742 -52646.5456 309.7865 -12186.4185 211.4755 455020.3323 10.2728 6.6800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2456000 WRITING COORDINATES TO DCD FILE AT STEP 2456000 WRITING COORDINATES TO RESTART FILE AT STEP 2456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2456000 FINISHED WRITING RESTART VELOCITIES SMD 2456100 -16.4015 -7.05002 -19.9773 0 -0 275.932 PRESSURE: 2456100 -11494.6 -74.7462 136.108 -74.7462 -11952.5 -125.237 131.821 -121.379 -13353.7 GPRESSURE: 2456100 954.14 -109.587 38.0447 -18.4896 456.086 -221.624 -19.323 -242.102 -1158.38 PRESSAVG: 2456100 692.487 20.2307 -124.784 20.2307 463.77 -73.6984 -130.828 -70.7566 -1183.74 GPRESSAVG: 2456100 670.752 6.06314 -125.558 28.3298 473.167 -72.7486 -129.133 -76.9476 -1178.89 ENERGY: 2456100 6460.6520 12262.3437 4939.1182 251.2325 -113100.6896 978.8215 0.3688 0.0000 35404.7981 -52803.3547 310.1948 -88208.1529 -52616.6021 309.7585 -12266.9291 83.9478 455699.7501 -9.1595 -11.6582 SMD 2456200 -16.6213 -6.78544 -19.9605 0 -0 269.737 PRESSURE: 2456200 -11375.7 9.3136 -245.668 9.3136 -10681.1 3.98894 -250.25 16.2131 -12278.2 GPRESSURE: 2456200 899.024 -51.1703 32.2498 21.3913 1081.53 -283.253 -328.418 -87.3744 -399.563 PRESSAVG: 2456200 550.801 -81.1413 -123.242 -81.1413 653.629 -7.05395 -128.991 1.92886 -1165.8 GPRESSAVG: 2456200 560.158 -76.0989 -125.11 -82.9562 639.556 -14.7313 -123.327 6.13474 -1160.35 ENERGY: 2456200 6346.9377 12267.4251 4929.1233 259.7525 -113103.6013 1124.8563 0.7638 0.0000 35315.1994 -52859.5433 309.4098 -88174.7427 -52676.6216 309.9045 -11444.9810 526.9958 456052.0126 12.8774 13.1211 SMD 2456300 -16.3737 -6.83438 -19.372 0 -0 64.9532 PRESSURE: 2456300 -11715.1 -260.623 92.1191 -260.623 -12007.3 162.293 97.431 172.906 -13313.1 GPRESSURE: 2456300 430.413 14.6359 221.552 -156.227 250.109 20.2232 2.71609 158.001 -1618.19 PRESSAVG: 2456300 536.751 -96.606 -46.0642 -96.606 510.173 42.4448 -44.4061 52.2595 -1054.98 GPRESSAVG: 2456300 539.702 -97.5241 -44.0982 -88.8745 517.644 54.1451 -46.0812 56.5285 -1065.7 ENERGY: 2456300 6457.1363 12342.7082 4968.2200 223.9963 -112981.8346 867.9877 0.7045 0.0000 35192.9327 -52928.1489 308.3386 -88121.0816 -52744.2427 309.4448 -12345.1602 -312.5549 456868.8632 -2.6841 -2.7849 SMD 2456400 -16.4487 -7.42024 -19.2963 0 -0 38.3043 PRESSURE: 2456400 -12162.1 -103.373 -376.843 -103.373 -11705.3 -161.609 -371.518 -159.87 -13311.9 GPRESSURE: 2456400 147.653 15.5718 -292.842 -42.0371 487.506 -185.743 -310.258 -208.554 -1284.64 PRESSAVG: 2456400 611.039 10.8649 -35.7609 10.8649 614.669 104.666 -32.0773 110.401 -1146.95 GPRESSAVG: 2456400 612.516 9.65763 -35.4748 -1.65154 613.224 105.07 -35.2149 101.621 -1144.33 ENERGY: 2456400 6471.4619 12302.4284 4977.2539 244.9175 -113056.0321 1157.8422 0.9439 0.0000 35076.9106 -52824.2737 307.3221 -87901.1842 -52641.6479 309.1750 -12393.1010 -216.4925 456215.6197 26.2519 27.1371 SMD 2456500 -16.5626 -7.48737 -19.1336 0 0 -18.5392 PRESSURE: 2456500 -12045.8 -166.992 -238.852 -166.992 -11578.4 -120.179 -236.355 -119.344 -13722.7 GPRESSURE: 2456500 217.568 -141.341 30.7214 60.4324 459.57 -202.336 -244.863 -23.6869 -1377.43 PRESSAVG: 2456500 584.682 62.7114 -133.26 62.7114 574.053 47.7366 -129.778 50.5051 -1123.29 GPRESSAVG: 2456500 585.194 64.0501 -135.614 69.3437 569.042 43.1408 -128.561 55.8152 -1115.83 ENERGY: 2456500 6379.6995 12257.2352 4906.5324 250.2641 -112996.8552 1088.6709 0.7273 0.0000 35218.6762 -52895.0497 308.5641 -88113.7259 -52707.4551 308.5302 -12448.9608 -233.4293 455479.7338 11.8161 12.8036 SMD 2456600 -16.4272 -6.99206 -19.6536 0 -0 161.761 PRESSURE: 2456600 -11968 -215.395 53.6311 -215.395 -12154 -230.363 53.6627 -228.75 -13343.8 GPRESSURE: 2456600 366.719 -73.8532 -39.722 -48.7283 212.642 -231.721 -94.9951 -67.3132 -1247.45 PRESSAVG: 2456600 620.744 55.2489 -23.4242 55.2489 449.6 1.07008 -21.7281 4.16648 -1036.39 GPRESSAVG: 2456600 617.636 54.8708 -33.1479 51.995 454.301 7.96977 -23.5791 9.0604 -1042.44 ENERGY: 2456600 6393.8708 12305.2937 4917.5735 247.3409 -113164.3538 1125.6215 0.8671 0.0000 35293.4262 -52880.3601 309.2191 -88173.7863 -52689.8741 309.5177 -12488.5775 -222.6971 455434.0575 11.3193 9.8330 SMD 2456700 -16.3259 -6.48275 -19.7567 0 -0 197.219 PRESSURE: 2456700 -12212.9 48.7945 26.11 48.7945 -12028.5 164.369 16.4518 165.572 -13287.2 GPRESSURE: 2456700 638.166 72.9067 -4.84199 52.0337 523.191 45.0818 12.9778 176.311 -1102.69 PRESSAVG: 2456700 521.452 75.0849 -53.552 75.0849 459.782 -33.5629 -60.3865 -34.0435 -1049.01 GPRESSAVG: 2456700 527.503 73.6088 -52.528 66.4144 465.97 -40.5202 -55.1839 -44.343 -1049.53 ENERGY: 2456700 6438.2573 12254.9848 4956.9834 259.3835 -113330.7404 1174.7796 0.9083 0.0000 35292.9527 -52952.4907 309.2149 -88245.4435 -52771.1380 309.2754 -12509.5664 19.5544 455096.3303 -22.5932 -18.6857 SMD 2456800 -16.25 -6.68338 -20.1117 0 -0 320.211 PRESSURE: 2456800 -11972.7 148.263 -47.742 148.263 -11283.9 172.431 -57.861 171.266 -13551 GPRESSURE: 2456800 554.528 -26.175 61.0712 135.663 685.882 107.462 -6.8933 253.49 -1352.87 PRESSAVG: 2456800 563.571 65.0403 81.4135 65.0403 633.53 -17.7797 69.0456 -19.2781 -1126.56 GPRESSAVG: 2456800 554.493 59.0836 95.3261 67.4462 624.372 -18.1408 62.6368 -22.1432 -1115.36 ENERGY: 2456800 6417.6473 12255.5339 4984.1522 259.0448 -113496.7137 1324.0798 1.1092 0.0000 35265.9814 -52989.1652 308.9786 -88255.1466 -52799.7176 309.5722 -12269.2357 -37.4869 454912.5631 23.5150 21.1679 SMD 2456900 -16.4859 -7.33707 -19.8382 0 -0 224.817 PRESSURE: 2456900 -12361.5 93.6289 -154.54 93.6289 -11923.8 -224.173 -162.535 -225.432 -13543.5 GPRESSURE: 2456900 -88.7402 25.7254 -68.5466 -47.7154 348.657 -173.58 -65.3615 -187.6 -1468.63 PRESSAVG: 2456900 515.046 149.574 37.5162 149.574 495.351 -58.7573 24.8372 -59.0063 -1093.38 GPRESSAVG: 2456900 510.872 151.815 29.2088 153.015 498.575 -54.5786 32.0874 -51.9277 -1102.42 ENERGY: 2456900 6427.9136 12385.7712 5011.3376 253.0669 -113208.0929 905.2366 2.1619 0.0000 35213.6179 -53008.9873 308.5198 -88222.6052 -52821.4773 309.4300 -12609.6076 -402.9050 456134.9357 -27.6614 -30.9924 SMD 2457000 -16.6761 -6.95626 -19.4942 0 -0 104.97 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2457000 -11451.6 140.351 3.73819 140.351 -11869.4 356.68 2.5454 373.556 -13039.6 GPRESSURE: 2457000 873.897 6.72956 118.282 -38.4547 275.544 227.195 -9.76447 104.402 -1089.49 PRESSAVG: 2457000 611.667 82.5104 1.36897 82.5104 505.335 87.2668 -0.944612 92.3596 -1130.55 GPRESSAVG: 2457000 611.53 87.1358 13.6037 77.5573 508.478 79.9453 -7.64569 91.2276 -1133.91 TIMING: 2457000 CPU: 27472.8, 0.0230078/step Wall: 27472.8, 0.0230078/step, 30.6898 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2457000 6360.7723 12214.1519 4958.3496 236.4052 -113593.5288 1278.8458 2.0258 0.0000 35480.7025 -53062.2759 310.8598 -88542.9783 -52874.9455 309.4580 -12120.2059 19.9822 454935.5158 -4.5148 -4.6344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2457000 WRITING COORDINATES TO DCD FILE AT STEP 2457000 WRITING COORDINATES TO RESTART FILE AT STEP 2457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2457000 FINISHED WRITING RESTART VELOCITIES SMD 2457100 -16.9089 -6.65721 -19.6895 0 -0 172.49 PRESSURE: 2457100 -11323.3 -65.6594 -130.233 -65.6594 -11805.4 190.388 -137.287 201.322 -12619 GPRESSURE: 2457100 668.102 -100.742 48.3747 86.245 288.712 43.998 83.7073 127.7 -792.702 PRESSAVG: 2457100 683.274 96.5144 -115.748 96.5144 440.438 -62.3103 -120.005 -49.8473 -1122.52 GPRESSAVG: 2457100 683.898 95.6302 -123.642 109.265 437.128 -57.5777 -112.935 -54.6994 -1128 ENERGY: 2457100 6343.3441 12159.2573 4933.6537 241.8153 -113350.7440 1185.3768 1.1406 0.0000 35404.3248 -53081.8313 310.1907 -88486.1561 -52887.3823 308.2657 -11915.8901 54.7041 456509.9491 0.3987 -2.3230 SMD 2457200 -17.094 -6.58304 -19.9094 0 -0 248.53 PRESSURE: 2457200 -10901.2 641.137 -271.09 641.137 -11633.9 -314.724 -281.326 -308.153 -12917.4 GPRESSURE: 2457200 1355.67 429.652 18.7916 383.814 821.238 -390.002 9.47303 -176.254 -524.757 PRESSAVG: 2457200 659.511 76.9205 -75.4841 76.9205 400.403 -54.059 -84.4403 -47.5353 -1077.88 GPRESSAVG: 2457200 669.422 76.0422 -73.5693 73.2086 409.712 -48.7567 -80.1284 -47.4863 -1071.14 ENERGY: 2457200 6345.2431 12321.8557 4994.6502 236.8606 -113612.0687 1496.5763 1.3402 0.0000 35293.7837 -52921.7588 309.2222 -88215.5424 -52732.5996 309.6759 -11817.4795 550.7159 454258.1176 -5.9889 2.6640 SMD 2457300 -17.397 -6.36837 -19.6683 0 -0 164.415 PRESSURE: 2457300 -12276.4 407.805 -151.62 407.805 -12483.1 -102.8 -158.594 -95.1846 -13567.3 GPRESSURE: 2457300 109.433 59.4027 36.3141 76.0475 -241.856 -236.304 -74.5723 -391.407 -1436.65 PRESSAVG: 2457300 783.132 77.9553 -77.0391 77.9553 370.63 -35.7799 -86.018 -32.3374 -1152.37 GPRESSAVG: 2457300 780.408 76.3644 -80.8972 69.5672 371.517 -44.1117 -84.4912 -21.9651 -1144.56 ENERGY: 2457300 6410.7809 12343.1880 5015.9220 228.8801 -113082.6261 923.9375 1.7376 0.0000 35288.1319 -52870.0481 309.1727 -88158.1800 -52679.3282 309.8677 -12775.5910 -523.0247 455334.3359 0.4645 2.4552 SMD 2457400 -17.5111 -6.44643 -19.2194 0 -0 8.11401 PRESSURE: 2457400 -11251.4 488.172 -242.742 488.172 -12485.3 151.673 -243.068 151.455 -12621.7 GPRESSURE: 2457400 984.931 271.622 134.552 287.479 275.492 240.974 -107.809 298.84 -845.696 PRESSAVG: 2457400 820.879 24.3154 -82.0395 24.3154 347.273 -64.8471 -87.5761 -60.1505 -1172.55 GPRESSAVG: 2457400 816.853 29.9419 -74.0289 27.4025 340.009 -64.2106 -94.6761 -54.5972 -1167.63 ENERGY: 2457400 6364.3651 12279.5643 5041.1059 255.4689 -113004.3366 1061.7832 1.7603 0.0000 35023.1510 -52977.1381 306.8511 -88000.2890 -52795.6363 309.8044 -12119.4602 138.2424 456045.8525 -1.4667 -3.5891 SMD 2457500 -17.4214 -6.28704 -19.2229 0 -0 9.00311 PRESSURE: 2457500 -12382.8 210.662 -305.601 210.662 -12941.2 -262.984 -309.441 -257.271 -13175.1 GPRESSURE: 2457500 -48.7848 -2.37127 -45.9578 41.2405 -89.6217 -152.798 19.9746 -147.427 -1148.48 PRESSAVG: 2457500 733.678 -87.6946 -95.6694 -87.6946 392.459 44.1084 -98.9058 48.1436 -1045.98 GPRESSAVG: 2457500 730.874 -84.0455 -93.7796 -78.8074 389.84 46.051 -105.116 34.206 -1057.07 ENERGY: 2457500 6427.4124 12524.0389 4928.5834 247.7139 -113313.4033 1199.3499 0.8909 0.0000 35038.3194 -52947.0947 306.9840 -87985.4141 -52771.7723 309.4028 -12833.0259 -428.9620 456313.9416 26.7196 21.2138 SMD 2457600 -17.6892 -6.79248 -19.1699 0 0 -9.76338 PRESSURE: 2457600 -11511.4 -83.6393 -100.063 -83.6393 -12318.9 -90.691 -104.266 -75.8735 -12750.4 GPRESSURE: 2457600 692.1 -38.9393 -84.5988 114.351 84.5736 -45.1772 -85.833 143.578 -765.415 PRESSAVG: 2457600 737.037 4.49501 -4.96987 4.49501 279.956 -74.693 -8.61195 -62.8427 -1159.58 GPRESSAVG: 2457600 741.953 6.54441 -19.6997 0.291087 273.297 -73.7348 -9.80464 -56.1602 -1169.47 ENERGY: 2457600 6304.9707 12358.8522 4940.8004 277.5500 -113158.4417 1080.9393 0.8360 0.0000 35195.1312 -52999.3617 308.3579 -88194.4930 -52815.8261 309.3992 -12193.5740 3.7527 455467.9069 -47.5302 -51.4072 SMD 2457700 -17.5079 -6.52344 -19.2368 0 -0 13.1259 PRESSURE: 2457700 -10745 -260.978 -106.655 -260.978 -11455.6 132.025 -114.646 156.037 -12774.5 GPRESSURE: 2457700 1127.48 -125.42 -27.6775 -156.675 583.878 170.98 -93.9388 79.7069 -874.36 PRESSAVG: 2457700 701.149 -70.1338 -207.146 -70.1338 391.682 66.6465 -213.836 89.4056 -1066.67 GPRESSAVG: 2457700 695.389 -69.3413 -202.656 -76.2728 389.473 75.6483 -211.484 81.2806 -1056.6 ENERGY: 2457700 6285.0946 12287.5247 4986.4189 245.6515 -113251.3415 1331.4454 1.8182 0.0000 35038.6684 -53074.7197 306.9870 -88113.3881 -52885.2345 308.8876 -11658.3382 279.0008 455261.3922 8.7190 9.4193 SMD 2457800 -17.2186 -6.41453 -19.2623 0 -0 21.6431 PRESSURE: 2457800 -11297.4 -23.4941 -23.3228 -23.4941 -11389.8 -182.759 -26.1836 -163.276 -13413 GPRESSURE: 2457800 795.717 -60.72 32.644 -62.916 585.616 8.81903 -70.1956 -55.4105 -1316.69 PRESSAVG: 2457800 664.213 -98.4587 -108.327 -98.4587 389.753 87.7973 -113.444 108.292 -1072.21 GPRESSAVG: 2457800 669.239 -103.41 -106.965 -99.4137 398.493 77.2097 -113.217 108.491 -1068.19 ENERGY: 2457800 6408.0266 12089.7531 4945.2801 234.2157 -113394.8154 1169.8218 1.4527 0.0000 35383.4911 -53162.7744 310.0081 -88546.2654 -52986.3918 309.4644 -12033.3991 21.5466 455214.7081 -6.0811 -0.1530 SMD 2457900 -16.7053 -6.60432 -19.4387 0 -0 82.59 PRESSURE: 2457900 -11052.3 224.289 335.43 224.289 -11471.3 61.2484 343.511 88.0264 -14231.8 GPRESSURE: 2457900 1021.91 -13.822 316.151 41.3115 532.257 251.048 392.587 68.8953 -1694.15 PRESSAVG: 2457900 729.978 21.8223 -19.1041 21.8223 539.406 -45.4165 -15.3799 -21.7026 -1234.92 GPRESSAVG: 2457900 730.402 10.6973 -16.6714 16.8059 545.222 -41.6432 -9.05058 -10.223 -1234.79 ENERGY: 2457900 6396.6406 12287.4187 4936.9979 247.4845 -113582.2506 1409.9943 1.7723 0.0000 35139.9006 -53162.0416 307.8740 -88301.9422 -52978.1330 308.5561 -12251.7690 -46.6612 455885.6063 11.4899 13.6118 SMD 2458000 -16.024 -6.09828 -19.7289 0 -0 183.038 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2458000 -11550.4 51.4369 -285.39 51.4369 -11566.2 -220.086 -286.286 -184.937 -13493.2 GPRESSURE: 2458000 1068.97 -170.693 -140.882 81.7875 736.347 -172.513 -167.272 -100.232 -1061.36 PRESSAVG: 2458000 756.513 -20.1313 -54.6236 -20.1313 486.846 -9.34668 -49.6875 21.6869 -1197.1 GPRESSAVG: 2458000 760.401 -14.5623 -59.899 -8.21155 482.985 -12.8604 -58.608 23.3661 -1204.05 TIMING: 2458000 CPU: 27495.7, 0.0229304/step Wall: 27495.7, 0.0229304/step, 30.5802 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2458000 6347.8533 12319.4899 4976.6885 248.1032 -113504.8549 1334.4178 2.3345 0.0000 35100.2385 -53175.7291 307.5265 -88275.9676 -52989.0896 308.4173 -12203.3055 247.9866 455361.9796 15.4185 13.1133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2458000 WRITING COORDINATES TO DCD FILE AT STEP 2458000 WRITING COORDINATES TO RESTART FILE AT STEP 2458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2458000 FINISHED WRITING RESTART VELOCITIES SMD 2458100 -15.9073 -6.49403 -19.6459 0 -0 153.862 PRESSURE: 2458100 -11705.3 -98.5105 -152.931 -98.5105 -11895.6 -36.436 -159.71 -10.2344 -13621.4 GPRESSURE: 2458100 531.604 -93.4499 2.9822 -103.022 276.451 -74.2914 -164.286 177.484 -1358.38 PRESSAVG: 2458100 639.663 -81.2465 -131.347 -81.2465 577.61 -19.9555 -135.367 10.618 -1198.49 GPRESSAVG: 2458100 629.961 -81.9481 -133.082 -80.4504 573.895 -21.605 -128.605 1.75372 -1190.47 ENERGY: 2458100 6337.8372 12492.8351 5017.3586 235.7594 -113487.5486 997.1862 1.6051 0.0000 35153.9857 -53250.9814 307.9974 -88404.9671 -53064.9725 309.1552 -12407.4481 -183.4412 454753.9696 6.2615 4.4626 SMD 2458200 -16.2082 -6.90323 -19.2924 0 -0 30.6938 PRESSURE: 2458200 -11058.2 279.518 -6.49209 279.518 -11601.4 -125.587 -3.85362 -103.869 -12816 GPRESSURE: 2458200 943.29 30.2506 -5.49235 183.722 572.39 -34.0361 71.6205 84.3914 -811.384 PRESSAVG: 2458200 688.824 -117.085 -90.9276 -117.085 477.055 -108.379 -93.8952 -81.8297 -1139.46 GPRESSAVG: 2458200 687.608 -109.524 -85.9636 -120.004 485.098 -108.143 -90.625 -84.7519 -1147.81 ENERGY: 2458200 6322.9286 12255.9296 5027.9667 251.0828 -113158.5303 1037.1059 1.1573 0.0000 35022.4959 -53239.8634 306.8453 -88262.3593 -53059.1205 308.1439 -11825.2070 234.7651 454546.8163 8.8063 8.2987 SMD 2458300 -16.6537 -6.97675 -19.4255 0 -0 76.6002 PRESSURE: 2458300 -11846.3 -64.7524 -52.6 -64.7524 -11578.7 -239.956 -54.0562 -217.462 -12820 GPRESSURE: 2458300 595.445 -92.2635 -99.1284 -332.334 855.104 -111.563 52.2542 -275.882 -570.715 PRESSAVG: 2458300 528.223 -59.9385 -29.1391 -59.9385 501.665 -38.2593 -28.6096 -20.8968 -1038.95 GPRESSAVG: 2458300 538.733 -51.6925 -25.319 -65.8506 501.295 -30.2971 -25.599 -15.1552 -1041.8 ENERGY: 2458300 6259.1100 12257.0295 4973.5840 261.9090 -113482.6988 1303.0323 1.7992 0.0000 35183.0588 -53243.1759 308.2521 -88426.2347 -53053.8025 308.3033 -12081.6921 293.2781 454593.6878 -3.0206 -0.5921 SMD 2458400 -16.3388 -7.13272 -19.6121 0 -0 141.086 PRESSURE: 2458400 -12287.7 -74.377 -81.9485 -74.377 -12060.6 18.7469 -82.348 26.0281 -13272.7 GPRESSURE: 2458400 272.694 -131.492 -241.482 78.0825 340.154 -36.751 -185.103 227.276 -1093.67 PRESSAVG: 2458400 575.01 -64.2039 -138.39 -64.2039 522.196 -147.027 -139.381 -129.065 -1018.38 GPRESSAVG: 2458400 569.401 -76.5635 -133.076 -64.6839 512.533 -144.821 -146.428 -144.329 -1022.57 ENERGY: 2458400 6396.9993 12284.9613 4981.1132 255.2744 -113586.8830 1234.5965 1.5545 0.0000 35139.9205 -53292.4631 307.8741 -88432.3837 -53103.3092 309.0046 -12540.3509 -160.2727 455352.1693 26.2744 19.7883 SMD 2458500 -16.0959 -7.01642 -19.4297 0 -0 77.3582 PRESSURE: 2458500 -11493.1 -260.728 -275.402 -260.728 -11708.2 -345.462 -277.885 -350.621 -13319.4 GPRESSURE: 2458500 604.993 -15.7295 -178.128 -199.448 436.441 -62.8248 -166.973 -135.204 -1225.37 PRESSAVG: 2458500 731.473 -100.269 -141.697 -100.269 505.216 -101.7 -142.431 -100.904 -1150.91 GPRESSAVG: 2458500 737.137 -90.8842 -146.156 -94.0398 499.616 -117.868 -148.943 -84.4124 -1143.64 ENERGY: 2458500 6404.9737 12104.7088 4962.4979 246.8414 -113497.8651 1145.7323 1.8120 0.0000 35297.4306 -53333.8685 309.2541 -88631.2991 -53152.4934 308.5714 -12173.5578 -61.3119 455113.0822 28.5919 31.0361 SMD 2458600 -16.1685 -6.55217 -19.0547 0 0 -53.256 PRESSURE: 2458600 -11405.2 -425.708 -217.633 -425.708 -11723.8 -42.3363 -216.596 -38.8508 -12679.8 GPRESSURE: 2458600 627.6 -113.112 -93.6283 -251.649 642.036 83.46 -277.257 0.968488 -720.403 PRESSAVG: 2458600 731.438 -45.564 -26.6365 -45.564 344.983 -92.1564 -27.9093 -93.1877 -1108.52 GPRESSAVG: 2458600 733.512 -59.5122 -32.0583 -41.6482 356.975 -77.098 -17.9933 -93.0669 -1109.96 ENERGY: 2458600 6353.1170 12317.6456 5018.3685 244.0150 -113819.1508 1347.3289 0.9176 0.0000 35298.6934 -53239.0648 309.2652 -88537.7581 -53053.7453 309.2124 -11936.2637 183.0773 453622.0547 -10.6988 -6.4909 SMD 2458700 -16.5183 -6.48545 -18.887 0 0 -111.853 PRESSURE: 2458700 -11814 -597.122 -376.796 -597.122 -11669 -155.391 -377.18 -145.718 -13415 GPRESSURE: 2458700 375.766 -217.36 -208.13 -294.282 523.196 -257.468 -220.7 -124.622 -1511.78 PRESSAVG: 2458700 707.783 -182.602 -134.126 -182.602 560.868 -158.856 -133.375 -152.022 -1216.1 GPRESSAVG: 2458700 700.484 -179.803 -120.639 -184.786 567.634 -163.701 -141.057 -157.073 -1215.35 ENERGY: 2458700 6412.7937 12255.9891 4986.6469 223.9848 -113392.5588 1005.8631 0.9669 0.0000 35350.9612 -53155.3531 309.7231 -88506.3143 -52968.6182 309.9391 -12299.3289 -204.2724 453648.4412 17.5168 17.5898 SMD 2458800 -16.4638 -6.85527 -18.9884 0 0 -76.977 PRESSURE: 2458800 -10984.4 -549.773 21.2112 -549.773 -11817.5 1.01875 19.6737 20.5707 -12985.3 GPRESSURE: 2458800 849.601 -493.816 -74.0905 -338.025 475.629 107.05 -47.6402 127.92 -1208.02 PRESSAVG: 2458800 748.351 -226.12 -33.5321 -226.12 465.225 -8.76376 -34.3486 3.74063 -1215.99 GPRESSAVG: 2458800 751.812 -225.602 -36.758 -225.022 457.58 -17.7954 -33.6788 10.0049 -1209.25 ENERGY: 2458800 6269.9690 12243.8472 5023.4662 237.4802 -113242.4845 986.4788 1.6164 0.0000 35327.2910 -53152.3357 309.5158 -88479.6267 -52957.6041 308.9997 -11929.0648 39.0687 454623.8684 -0.8041 0.0471 SMD 2458900 -16.0026 -6.87881 -19.0811 0 0 -45.1144 PRESSURE: 2458900 -11972.7 -76.0369 -4.70787 -76.0369 -12219.6 -196.539 -8.47674 -173.91 -13420.6 GPRESSURE: 2458900 163.921 -115.356 -195.494 -49.0688 91.9204 -219.175 -73.8101 -157.576 -1459.81 PRESSAVG: 2458900 781.498 -108.439 27.7928 -108.439 504.264 -144.034 25.9301 -120.125 -1345.17 GPRESSAVG: 2458900 783.343 -112.364 22.7937 -117.52 510.375 -139.552 26.1494 -133.336 -1350.87 ENERGY: 2458900 6413.6288 12222.7053 5033.6577 248.1835 -113600.2791 1205.4944 1.4938 0.0000 35379.7948 -53095.3208 309.9758 -88475.1156 -52908.0879 308.5276 -12537.5983 -401.3235 454496.1308 -19.8011 -19.0517 SMD 2459000 -15.9024 -7.04713 -19.0074 0 0 -71.0598 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2459000 -12154.6 130.82 268.121 130.82 -11596.8 -261.445 265.263 -232.486 -13583.6 GPRESSURE: 2459000 263.306 -62.7287 19.2135 47.2725 367.427 -62.62 12.6372 -104.5 -1320.07 PRESSAVG: 2459000 628.41 -132.53 15.0054 -132.53 546.18 -94.4877 10.8425 -68.9467 -1136.78 GPRESSAVG: 2459000 630.689 -122.308 16.7426 -128.282 546.864 -80.7011 10.4131 -68.9949 -1134.27 TIMING: 2459000 CPU: 27518.8, 0.023077/step Wall: 27518.8, 0.023077/step, 30.7694 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2459000 6410.1274 12289.0074 5010.3844 234.8599 -113461.1118 1095.2371 2.3192 0.0000 35222.4173 -53196.7591 308.5969 -88419.1764 -53004.6233 309.5848 -12444.9959 -229.7803 454659.9485 12.6040 14.4283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2459000 WRITING COORDINATES TO DCD FILE AT STEP 2459000 WRITING COORDINATES TO RESTART FILE AT STEP 2459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2459000 FINISHED WRITING RESTART VELOCITIES SMD 2459100 -16.1934 -6.86502 -18.7185 0 0 -171.779 PRESSURE: 2459100 -11519.8 -53.2567 -159.836 -53.2567 -11526 -454.58 -157.326 -436.378 -13140.3 GPRESSURE: 2459100 1172.49 88.4591 -206.785 -44.9391 846.096 -282.755 -48.6668 -385.962 -856.481 PRESSAVG: 2459100 642.626 -1.41804 -37.9454 -1.41804 555.665 -39.8528 -38.8263 -16.4819 -1213.87 GPRESSAVG: 2459100 651.801 -5.23409 -37.3826 -1.05568 545.941 -50.2154 -36.3633 -8.02228 -1211.31 ENERGY: 2459100 6343.2573 12202.2878 4940.8547 255.3921 -113664.5395 1332.3601 1.1742 0.0000 35312.3986 -53276.8147 309.3853 -88589.2133 -53093.3545 308.7341 -12062.0464 387.3671 453588.8348 -5.1931 -4.5235 SMD 2459200 -16.4712 -6.49849 -18.8872 0 0 -113.536 PRESSURE: 2459200 -11030.1 -109.829 -261.478 -109.829 -11130.8 211.231 -255.893 222.287 -13175.6 GPRESSURE: 2459200 1125.41 91.2101 -203.587 14.264 857.393 170.328 -134.36 77.0335 -1044.25 PRESSAVG: 2459200 702.016 -120.706 -36.8704 -120.706 488.644 -72.1453 -34.4866 -60.6535 -1146.43 GPRESSAVG: 2459200 688.654 -121.147 -34.5345 -106.731 491.958 -75.7246 -37.6498 -62.8309 -1147.61 ENERGY: 2459200 6300.3218 12382.8116 4981.6181 251.9412 -113414.3234 983.7213 0.7402 0.0000 35251.7703 -53261.3989 308.8541 -88513.1692 -53073.3310 308.6677 -11778.8373 312.8507 453877.9993 14.7431 11.0010 LDB: ============= START OF LOAD BALANCING ============== 27531 LDB: ============== END OF LOAD BALANCING =============== 27531 SMD 2459300 -16.4866 -6.91533 -19.309 0 -0 32.6488 PRESSURE: 2459300 -11399.3 -355.62 209.531 -355.62 -11965.6 -264.668 210.541 -247.24 -13787.8 GPRESSURE: 2459300 590.262 -318.132 97.4685 -200.465 426.165 -105.392 198.097 -61.1071 -1334.27 PRESSAVG: 2459300 837.306 -111.033 -10.2308 -111.033 400.921 69.7391 -6.16251 87.0627 -1289.21 GPRESSAVG: 2459300 830.291 -110.219 -10.1224 -126.737 396.746 70.494 -11.4719 89.6181 -1285.29 ENERGY: 2459300 6387.3782 12326.3736 4968.0393 232.2577 -113320.9154 1023.2583 1.4420 0.0000 35143.8582 -53238.3080 307.9086 -88382.1663 -53048.3361 308.7204 -12384.2304 -105.9477 454524.0667 -16.9928 -19.4165 LDB: ============= START OF LOAD BALANCING ============== 27533.3 LDB: TIME 27533.3 LOAD: AVG 1.51414 MAX 1.56805 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23375 LDB: TIME 27533.3 LOAD: AVG 1.51414 MAX 1.56805 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23375 LDB: ============== END OF LOAD BALANCING =============== 27533.3 SMD 2459400 -16.1839 -6.7 -19.6311 0 -0 144.216 PRESSURE: 2459400 -11183 -96.5669 -418.62 -96.5669 -11829.3 -151.202 -421.986 -132.645 -13319.7 GPRESSURE: 2459400 818.415 -87.0701 -209.289 102.722 467.416 45.9993 -117.927 -113.897 -1160.51 PRESSAVG: 2459400 744.609 -78.0957 -26.6692 -78.0957 524.003 -84.3317 -25.7403 -68.5723 -1292.71 GPRESSAVG: 2459400 750.21 -72.7128 -25.3017 -68.4033 524.696 -80.6745 -19.847 -61.3615 -1300.21 ENERGY: 2459400 6398.1362 12235.0123 4952.8284 226.5141 -113367.0686 1074.9587 1.0808 0.0000 35271.8536 -53206.6844 309.0300 -88478.5380 -53017.6948 309.1223 -12110.6690 41.7750 455240.9566 -8.0328 -8.4352 SMD 2459500 -16.0939 -6.27216 -19.5918 0 -0 130.216 PRESSURE: 2459500 -11374.1 266.095 328.268 266.095 -11140.4 268.79 325.405 287.405 -13231.4 GPRESSURE: 2459500 831.599 358.063 340.27 239.43 1010.31 203.126 356.181 121.928 -1156.85 PRESSAVG: 2459500 674.776 33.7502 -93.5321 33.7502 495.168 25.237 -98.0542 43.2759 -1217.76 GPRESSAVG: 2459500 688.09 24.8874 -93.6042 11.4236 493.733 24.6603 -89.3631 36.7848 -1215.14 ENERGY: 2459500 6421.1728 12275.0903 4958.3112 251.4950 -113383.6042 1149.0798 1.0132 0.0000 34996.4083 -53331.0336 306.6168 -88327.4419 -53148.6291 308.0294 -11915.3141 228.3526 454205.2693 -15.9401 -11.1067 SMD 2459600 -16.5156 -6.75955 -19.7827 0 -0 196.158 PRESSURE: 2459600 -11288.7 -158.034 174.252 -158.034 -12063.6 11.3579 178.395 28.0205 -14059.6 GPRESSURE: 2459600 531.377 9.91835 113.058 75.4938 293.261 196.663 58.7015 -0.663362 -1677.9 PRESSAVG: 2459600 690.425 -65.9983 -78.9986 -65.9983 656.211 -37.8894 -77.6462 -18.9248 -1318.27 GPRESSAVG: 2459600 673.293 -60.9498 -83.3107 -57.4024 651.483 -36.4342 -92.98 -27.3898 -1321.48 ENERGY: 2459600 6448.3733 12327.2887 4969.1821 240.9397 -113199.9092 867.3708 1.8365 0.0000 35001.1487 -53343.7693 306.6583 -88344.9180 -53157.7130 307.5770 -12470.6766 -284.4199 455245.2934 9.4554 1.0989 SMD 2459700 -16.7491 -6.50604 -19.5957 0 -0 130.879 PRESSURE: 2459700 -11085.4 -96.6462 -2.8484 -96.6462 -11264 -78.3062 2.941 -66.1768 -13236.3 GPRESSURE: 2459700 1047.75 2.40406 -48.9261 -111.595 714.328 -34.9968 68.8847 -83.8699 -1144.7 PRESSAVG: 2459700 662.326 -63.1212 13.43 -63.1212 625.089 -25.2726 17.6205 -12.9456 -1320.59 GPRESSAVG: 2459700 666.244 -64.4612 11.6038 -48.5617 632.182 -19.6527 29.1273 -16.0551 -1321.81 ENERGY: 2459700 6389.6019 12331.3126 5007.9712 258.7495 -113393.5939 1176.4945 1.8888 0.0000 34933.2087 -53294.3667 306.0630 -88227.5754 -53117.1575 307.3045 -11861.8812 205.7947 455287.4240 -11.0577 -7.7949 SMD 2459800 -16.3719 -6.60835 -19.3133 0 -0 32.3946 PRESSURE: 2459800 -11720.8 18.5057 -32.7928 18.5057 -11247.2 -318.085 -19.155 -308.639 -13246.1 GPRESSURE: 2459800 409.861 9.12383 27.4377 92.1193 640.447 -119.281 123.468 -157.051 -1472.94 PRESSAVG: 2459800 670.033 -62.7048 -30.3398 -62.7048 607.664 23.506 -18.782 31.6041 -1273.19 GPRESSAVG: 2459800 681.59 -59.3189 -21.726 -64.9182 609.316 11.5559 -17.1964 44.5328 -1276.25 ENERGY: 2459800 6400.0704 12466.4880 4999.7267 242.7923 -113509.1580 1193.9529 1.5522 0.0000 34952.6666 -53251.9088 306.2335 -88204.5754 -53068.8034 307.8525 -12071.3723 -140.8756 454993.5330 1.5012 4.8868 SMD 2459900 -16.2968 -6.1882 -19.1069 0 0 -39.6509 PRESSURE: 2459900 -11508.6 -271.367 -240.127 -271.367 -11404.3 186.437 -227.384 203.641 -12977.2 GPRESSURE: 2459900 923.649 -216.122 -5.83397 -249.449 509.431 171.72 -126.264 223.573 -1128.66 PRESSAVG: 2459900 591.492 -64.2502 34.0784 -64.2502 614.119 15.1375 47.7905 28.9814 -1217.21 GPRESSAVG: 2459900 583.318 -66.2086 34.5915 -72.1941 612.729 21.0161 45.4219 25.1553 -1210.91 ENERGY: 2459900 6288.3366 12291.0480 5024.9936 238.8832 -113328.0451 1066.8136 1.8288 0.0000 35110.6241 -53305.5172 307.6175 -88416.1413 -53111.3640 308.9444 -11963.3657 101.4732 455067.8586 -3.8655 -4.9553 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2460000 -15.8345 -6.50113 -19.2511 0 -0 10.1256 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2460000 -12321.3 -136.085 18.9273 -136.085 -11379 -214.414 33.6203 -208.607 -13474.4 GPRESSURE: 2460000 225.52 -81.8628 59.7272 -73.2941 616.495 -104.905 80.6637 -99.1378 -1397.31 PRESSAVG: 2460000 596.321 -94.7003 -29.7093 -94.7003 635.728 44.5592 -16.3387 56.9501 -1217.22 GPRESSAVG: 2460000 593.831 -101.405 -31.8404 -93.0821 636.145 54.6744 -12.7099 56.1551 -1208.58 TIMING: 2460000 CPU: 27541.8, 0.0229971/step Wall: 27541.8, 0.0229971/step, 30.6564 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460000 6356.0211 12284.3643 4957.5357 243.9865 -113332.8245 1046.5132 1.9646 0.0000 35238.4966 -53203.9427 308.7378 -88442.4393 -53011.9717 308.5928 -12391.5812 -185.0974 455798.7329 4.9418 7.1320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2460000 WRITING COORDINATES TO DCD FILE AT STEP 2460000 WRITING COORDINATES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART VELOCITIES SMD 2460100 -16.0464 -6.31517 -19.0485 0 0 -60.6218 PRESSURE: 2460100 -11638.4 -108.378 -356.567 -108.378 -11531.3 -466.625 -346.062 -458.553 -13030.2 GPRESSURE: 2460100 853.752 74.2653 -319.312 -55.9385 862.672 -349.999 20.2927 -297.253 -991.545 PRESSAVG: 2460100 589.977 -135.464 -9.0864 -135.464 583.971 -20.7436 4.66228 -12.8766 -1202.87 GPRESSAVG: 2460100 591.806 -128.862 -15.1637 -138.946 591.66 -38.3909 -6.95639 -5.08668 -1214.31 ENERGY: 2460100 6441.1279 12169.7475 5001.8782 252.4986 -113489.0222 1281.1976 0.8644 0.0000 35139.5156 -53202.1925 307.8706 -88341.7080 -53018.1084 308.4053 -12066.6128 241.6264 455080.9117 -9.6421 -10.2817 SMD 2460200 -16.1604 -6.43732 -19.3826 0 -0 55.1015 PRESSURE: 2460200 -11841.5 -278.819 230.051 -278.819 -11866.9 191.255 233.426 189.393 -13357.4 GPRESSURE: 2460200 511.296 -157.344 82.5542 -72.5096 684.855 143.464 180.205 51.8692 -1102.71 PRESSAVG: 2460200 611.714 -92.7146 -59.6327 -92.7146 684.57 -6.55739 -55.8169 -6.60383 -1240.08 GPRESSAVG: 2460200 609.181 -89.4852 -57.9126 -74.4472 687.223 -4.35869 -52.262 -6.26172 -1235.91 ENERGY: 2460200 6333.5030 12263.2389 5015.4387 257.5512 -113720.3536 1311.9042 0.5330 0.0000 35325.1228 -53213.0617 309.4968 -88538.1845 -53032.9171 308.5902 -12355.2475 31.1458 455048.8810 18.7361 20.1655 SMD 2460300 -16.3259 -6.72731 -19.3253 0 -0 34.8285 PRESSURE: 2460300 -11831.9 -19.575 -122.804 -19.575 -12162.5 -14.0963 -111.981 -8.74837 -13312.6 GPRESSURE: 2460300 454.827 -109.549 -205.185 34.5792 541.99 -48.5668 -132.513 26.6253 -1247.7 PRESSAVG: 2460300 583.593 -96.7393 -13.2542 -96.7393 609.957 27.0407 -4.28093 31.8721 -1215.9 GPRESSAVG: 2460300 586.322 -99.4744 -13.9527 -96.302 597.003 35.4043 1.78018 19.8399 -1216.37 ENERGY: 2460300 6455.0149 12208.2268 5027.4941 244.1102 -113391.1673 1103.9388 1.0209 0.0000 35202.5299 -53148.8317 308.4227 -88351.3616 -52964.6956 308.6676 -12435.6575 -83.6287 456066.1929 -7.4515 -11.0148 SMD 2460400 -15.9314 -6.45498 -18.8782 0 0 -120.834 PRESSURE: 2460400 -11298.5 151.012 159.031 151.012 -11564.8 9.25907 165.518 22.4416 -13570.5 GPRESSURE: 2460400 906.6 166.975 -108.935 -8.15092 628.442 -11.5985 1.49282 -58.3501 -1344.48 PRESSAVG: 2460400 571.9 -115.803 15.7918 -115.803 534.308 -23.3135 25.4216 -12.4113 -1163.78 GPRESSAVG: 2460400 567.154 -119.6 15.3723 -130.208 535.341 -31.4016 27.9094 2.49554 -1158.51 ENERGY: 2460400 6440.1185 12245.7906 4991.8928 222.6481 -113634.6945 1382.5692 1.2401 0.0000 35202.6051 -53147.8301 308.4233 -88350.4352 -52970.2143 309.0653 -12144.6209 63.5214 456556.2867 -19.1900 -18.6721 SMD 2460500 -15.7479 -6.84414 -19.0191 0 0 -72.2138 PRESSURE: 2460500 -12213.9 255.357 181.572 255.357 -11688 429.902 190.775 437.836 -13495.1 GPRESSURE: 2460500 -8.79115 41.5986 104.065 219.098 289.17 148.218 119.595 212.767 -1600.94 PRESSAVG: 2460500 615.756 -26.353 0.636379 -26.353 655.086 97.1291 8.15477 107.4 -1234.21 GPRESSAVG: 2460500 618.088 -19.2691 3.18383 -25.1724 660.878 102.185 0.456816 103.201 -1246.5 ENERGY: 2460500 6330.0382 12346.5061 4967.3186 250.8763 -113252.1333 921.6362 0.9680 0.0000 35264.2096 -53170.5805 308.9631 -88434.7901 -52981.2082 309.7048 -12465.6406 -440.1861 456497.9468 12.2114 10.8222 SMD 2460600 -15.5758 -6.57792 -18.9006 0 0 -113.754 PRESSURE: 2460600 -11490.2 -178.372 180.245 -178.372 -11804.3 75.5085 190.706 77.2305 -13545.9 GPRESSURE: 2460600 692.613 -83.5959 39.5207 35.2008 633.239 19.8507 303.457 -21.5858 -1306.65 PRESSAVG: 2460600 572.82 17.9988 108.289 17.9988 553.905 -15.4043 119.062 -12.2279 -1119.71 GPRESSAVG: 2460600 573.563 22.023 106.174 23.3007 551.443 -15.269 117.021 -10.1158 -1111.83 ENERGY: 2460600 6425.4581 12275.8237 5025.8526 253.6655 -113785.5331 1316.7196 0.5901 0.0000 35360.9573 -53126.4663 309.8107 -88487.4235 -52942.9234 309.1008 -12280.1085 6.4010 455706.5788 2.3378 4.3912 SMD 2460700 -15.649 -6.95317 -18.7435 0 0 -168.647 PRESSURE: 2460700 -11698.8 -322.638 -232.045 -322.638 -12073.3 -256.914 -218.166 -253.298 -13032.5 GPRESSURE: 2460700 824.524 -39.2695 -35.0607 -147.356 419.608 -251.83 -216.387 -150.296 -923.797 PRESSAVG: 2460700 593.529 -64.3333 -51.8738 -64.3333 576.178 -49.8484 -38.8901 -44.6577 -1168.48 GPRESSAVG: 2460700 595.114 -58.7962 -49.8509 -71.4786 575.875 -49.4527 -33.2929 -44.4693 -1164.72 ENERGY: 2460700 6372.4046 12390.8997 4992.6759 249.7644 -113635.0733 1227.5327 0.6823 0.0000 35332.0426 -53069.0711 309.5574 -88401.1137 -52881.5610 309.8991 -12268.1828 106.7782 455786.1075 0.4085 2.0882 SMD 2460800 -15.7455 -7.53207 -18.3979 0 0 -289.073 PRESSURE: 2460800 -11437.5 217.233 55.5495 217.233 -11969.4 106.048 64.2878 121.008 -13207.9 GPRESSURE: 2460800 794.776 -48.2358 -9.95391 250.087 373.406 59.7599 54.7234 130.359 -1099.41 PRESSAVG: 2460800 523.196 4.95141 -19.0156 4.95141 531.279 -34.1489 -9.56187 -26.0214 -1112.71 GPRESSAVG: 2460800 522.832 -8.84165 -21.4792 15.411 525.048 -42.4062 -15.8545 -25.674 -1115.98 ENERGY: 2460800 6364.4552 12324.3826 4979.0088 259.4520 -113505.2117 1227.4560 0.5139 0.0000 35233.2615 -53116.6816 308.6919 -88349.9432 -52931.8627 309.7113 -12204.9167 22.9255 456257.6975 -19.4129 -22.7009 SMD 2460900 -15.6364 -7.13078 -18.533 0 0 -242.484 PRESSURE: 2460900 -12094.1 73.818 171.392 73.818 -12170.6 10.1438 186.772 16.122 -13591 GPRESSURE: 2460900 409.941 20.5859 -23.6931 37.1428 357.359 -46.4946 257.745 -187.689 -1542.45 PRESSAVG: 2460900 626.519 72.1309 -62.1335 72.1309 500.691 -78.5781 -51.1717 -68.269 -1135.46 GPRESSAVG: 2460900 626.74 77.581 -55.4389 58.0794 503.49 -78.2762 -49.0595 -64.1834 -1130.2 ENERGY: 2460900 6451.6173 12298.2820 4957.5388 244.2878 -113426.2596 1336.1626 0.8667 0.0000 35001.1995 -53136.3049 306.6587 -88137.5044 -52948.9056 308.6763 -12618.5854 -258.3838 456395.4209 -2.7497 0.0086 SMD 2461000 -15.5779 -7.33204 -19.0295 0 0 -70.3499 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2461000 -11837.2 136.818 -54.6113 136.818 -12259 267.622 -42.8693 268.648 -12778.1 GPRESSURE: 2461000 716.051 133.106 -72.2288 161.449 92.2176 176.61 -96.3772 222.707 -926.629 PRESSAVG: 2461000 571.124 -59.5952 -24.6112 -59.5952 435.848 7.14906 -12.4636 12.17 -1058.79 GPRESSAVG: 2461000 564.614 -59.4391 -28.9834 -59.2953 437.53 13.223 -13.3866 -5.18335 -1060.87 TIMING: 2461000 CPU: 27564.9, 0.023084/step Wall: 27564.9, 0.023084/step, 30.7659 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2461000 6395.2116 12257.3128 5019.2328 253.1669 -113119.0603 936.5507 1.0532 0.0000 35242.7167 -53013.8157 308.7748 -88256.5324 -52829.1575 309.0259 -12291.4291 -39.4534 456541.4095 -17.2716 -19.5761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2461000 WRITING COORDINATES TO DCD FILE AT STEP 2461000 WRITING COORDINATES TO RESTART FILE AT STEP 2461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2461000 FINISHED WRITING RESTART VELOCITIES SMD 2461100 -16.1598 -6.85348 -19.1269 0 0 -36.8431 PRESSURE: 2461100 -11616.5 -110.168 -116.19 -110.168 -11468.1 263.063 -111.363 273.591 -12973.2 GPRESSURE: 2461100 738.27 17.4803 37.1574 -153.048 576.107 182.476 -75.2097 118.623 -1318.13 PRESSAVG: 2461100 639.592 22.09 -21.9721 22.09 520.132 10.4958 -14.6339 12.5811 -1157.77 GPRESSAVG: 2461100 641.612 18.2439 -18.1848 33.1171 515.266 10.7335 -11.9708 9.0809 -1158.92 ENERGY: 2461100 6425.3595 12277.1985 5012.7843 250.2115 -113498.9928 1191.4260 0.7401 0.0000 35291.2996 -53049.9734 309.2004 -88341.2730 -52861.4737 309.1692 -12019.2568 -1.2517 456434.6378 0.6520 -0.6816 SMD 2461200 -16.2491 -7.05794 -19.1572 0 0 -26.6912 PRESSURE: 2461200 -11488 344.867 24.7002 344.867 -11279.6 -43.5395 30.4348 -31.9541 -12540.9 GPRESSURE: 2461200 702.649 82.7645 -115.214 278.672 658.792 41.399 98.2421 -155.48 -916.205 PRESSAVG: 2461200 599.576 33.8573 15.7851 33.8573 564.663 -109.743 20.773 -97.9848 -1119.33 GPRESSAVG: 2461200 596.459 34.8107 6.85719 24.7964 566.72 -103.615 26.8295 -89.0952 -1113.75 ENERGY: 2461200 6453.5226 12177.2814 5049.2551 248.3387 -113494.4175 1394.6141 1.0319 0.0000 35275.5116 -52894.8620 309.0621 -88170.3736 -52706.1905 309.5890 -11769.5104 148.4120 456295.7172 14.9708 16.4775 SMD 2461300 -16.3545 -7.05788 -19.1424 0 0 -32.1753 PRESSURE: 2461300 -11948.8 49.3962 26.6766 49.3962 -11586.1 -77.4337 27.2506 -74.5796 -12697.5 GPRESSURE: 2461300 356.123 -170.209 -126.06 -33.9563 467.873 -171.254 66.5239 -254.064 -938.573 PRESSAVG: 2461300 550.855 58.1549 -56.4806 58.1549 587.244 -42.7117 -52.4581 -36.0354 -1172.44 GPRESSAVG: 2461300 555.694 62.0747 -51.5429 62.2676 585.895 -43.6306 -52.6097 -36.001 -1167.62 ENERGY: 2461300 6389.6441 12130.2572 5008.0470 251.2015 -113194.5969 1035.2030 0.1295 0.0000 35502.6465 -52877.4681 311.0521 -88380.1147 -52689.2169 309.5582 -12077.4965 -38.1924 455991.6143 -11.4474 -8.6755 SMD 2461400 -16.5214 -6.81938 -19.2547 0 -0 6.49374 PRESSURE: 2461400 -12121.8 302.664 502.168 302.664 -11858 -120.427 502.624 -110.54 -12895.3 GPRESSURE: 2461400 405.607 97.7438 215.324 40.118 417.665 -176.304 525.249 -74.3057 -969.479 PRESSAVG: 2461400 438.684 17.6156 34.2043 17.6156 605.253 -45.1396 35.8529 -39.4413 -983.523 GPRESSAVG: 2461400 444.871 5.027 36.2515 26.7547 616.46 -47.2384 32.7206 -50.0301 -993.743 ENERGY: 2461400 6328.6542 12197.4312 5058.8779 254.7633 -113120.3711 1082.2763 0.6041 0.0000 35312.1480 -52885.6161 309.3831 -88197.7642 -52695.2185 309.2799 -12291.7027 -48.7357 456630.6831 20.1382 22.5291 SMD 2461500 -16.2764 -6.67938 -19.1367 0 0 -34.8607 PRESSURE: 2461500 -11783.3 30.0211 343.943 30.0211 -12301.5 -396.562 356.058 -378.13 -13241.2 GPRESSURE: 2461500 721.421 -50.2799 231.773 67.2474 580.121 -249.583 110.893 -77.7799 -1143.69 PRESSAVG: 2461500 518.9 69.3367 74.4717 69.3367 528.367 -107.59 80.8801 -93.565 -1112.38 GPRESSAVG: 2461500 519.951 83.0658 85.6214 57.9418 523.881 -116.354 78.8865 -73.7794 -1112.73 ENERGY: 2461500 6388.1956 12334.5449 5032.5911 254.0326 -113362.0302 1392.8575 1.1840 0.0000 35060.0123 -52898.6123 307.1740 -87958.6246 -52714.3002 309.0287 -12441.9660 52.6186 456510.6532 -21.7037 -22.9667 SMD 2461600 -16.3759 -6.90465 -19.2382 0 -0 0.0667515 PRESSURE: 2461600 -11908.3 341.004 154.617 341.004 -11939 63.4487 159.659 75.0344 -13426 GPRESSURE: 2461600 641.179 150.386 95.8259 401.197 640.689 57.3693 37.1499 121 -1363.5 PRESSAVG: 2461600 540.232 92.6638 103.837 92.6638 612.323 -33.2827 112.063 -19.3271 -1140.26 GPRESSAVG: 2461600 532.223 83.0452 87.0488 89.1577 612.34 -26.9034 114.906 -28.8718 -1134.91 ENERGY: 2461600 6305.9692 12276.4740 5063.2171 264.2299 -113271.4034 1217.5861 1.3163 0.0000 35230.4867 -52912.1240 308.6676 -88142.6107 -52724.6753 308.9570 -12424.4588 -27.2117 455879.3892 4.0986 3.2163 SMD 2461700 -16.0796 -6.64513 -19.2984 0 -0 20.6358 PRESSURE: 2461700 -11035.1 -131.474 -194.035 -131.474 -12177.5 -384.4 -183.017 -374.664 -13162.6 GPRESSURE: 2461700 1007.48 -173.943 -117.184 -42.9707 274.799 -174.759 -142.072 -242.694 -1246.55 PRESSAVG: 2461700 642.562 24.9049 56.0934 24.9049 553.083 -210.457 62.8903 -198.454 -1117.24 GPRESSAVG: 2461700 643.185 40.5878 66.423 23.324 549.458 -213.911 65.0774 -197.51 -1124.38 ENERGY: 2461700 6338.5159 12222.6947 5009.3655 261.2029 -113432.3304 1085.5688 0.6067 0.0000 35629.6054 -52884.7705 312.1644 -88514.3759 -52695.0239 309.7742 -12125.0565 11.9085 455609.6859 26.1337 22.7555 SMD 2461800 -16.1528 -6.46139 -18.8833 0 0 -123.933 PRESSURE: 2461800 -11770.7 -318.81 59.2664 -318.81 -12171.6 -110.175 65.8025 -100.732 -12923.8 GPRESSURE: 2461800 243.691 -99.5224 56.5424 -172.029 166.766 37.0659 -123.175 -59.9964 -917.584 PRESSAVG: 2461800 708.467 18.419 141.367 18.419 450.856 -171.601 151.533 -158.014 -1151.45 GPRESSAVG: 2461800 714.807 -5.70474 138.711 29.6122 452.608 -170.842 143.99 -159.549 -1146.46 ENERGY: 2461800 6347.5722 12419.8258 5028.9048 231.1849 -113216.7526 1154.2428 0.2612 0.0000 35044.4683 -52990.2927 307.0378 -88034.7610 -52807.1992 310.0071 -12288.7399 -169.0424 456455.2480 2.6238 6.9846 SMD 2461900 -16.133 -6.69827 -19.0509 0 0 -66.0406 PRESSURE: 2461900 -11405.4 15.7257 -25.4798 15.7257 -12216 -274.687 -18.1885 -253.784 -13484.8 GPRESSURE: 2461900 623.371 -219.233 39.0253 -137.921 358.128 -329.474 -63.1799 -192.118 -1399.38 PRESSAVG: 2461900 696.75 -44.892 139.433 -44.892 444.061 -81.3548 145.658 -66.8029 -1155.69 GPRESSAVG: 2461900 695.119 -28.5545 132.847 -60.7342 441.274 -85.1018 145.222 -66.4747 -1161.27 ENERGY: 2461900 6509.0701 12265.4099 4930.9074 239.7372 -113573.0454 1364.8931 1.0816 0.0000 35201.1792 -53060.7669 308.4108 -88261.9461 -52882.2742 308.6447 -12368.7322 -139.2930 455708.1465 -4.9586 -8.2926 SMD 2462000 -16.0855 -6.93331 -19.0535 0 0 -65.4697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2462000 -11662.2 -99.5281 144.036 -99.5281 -11568 -182.61 158.247 -163.096 -12834.8 GPRESSURE: 2462000 602.884 -138.4 185.655 -47.4886 410.43 -94.9571 298.816 -87.7112 -758.857 PRESSAVG: 2462000 690.332 -40.2535 177.583 -40.2535 491.429 -111.737 187.542 -93.6186 -1117.81 GPRESSAVG: 2462000 693.423 -47.7925 173.77 -30.8785 493.67 -101.255 187.94 -98.0164 -1120.49 TIMING: 2462000 CPU: 27587.8, 0.0229407/step Wall: 27587.8, 0.0229407/step, 30.5685 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2462000 6345.3730 12207.8080 5038.6600 240.8579 -113308.5149 1135.8823 1.8635 0.0000 35342.9259 -52995.1443 309.6527 -88338.0703 -52805.9850 308.4848 -12021.6541 84.8189 456319.1852 21.3154 22.2028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2462000 WRITING COORDINATES TO DCD FILE AT STEP 2462000 WRITING COORDINATES TO RESTART FILE AT STEP 2462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2462000 FINISHED WRITING RESTART VELOCITIES SMD 2462100 -16.1708 -7.00423 -19.424 0 -0 62.8847 PRESSURE: 2462100 -12210.4 -51.859 405.935 -51.859 -11612.8 -370.105 407.405 -351.313 -13184.8 GPRESSURE: 2462100 188.33 -157.331 249.761 16.2789 683.332 -154.112 187.492 -238.827 -1027.72 PRESSAVG: 2462100 605.365 -27.7566 173.39 -27.7566 452.078 -121.983 180.938 -104.011 -1137.15 GPRESSAVG: 2462100 606.483 -24.6795 174.126 -27.136 448.479 -119.039 186.974 -96.3909 -1131.09 ENERGY: 2462100 6331.1542 12251.0795 4999.5066 251.2431 -113338.8824 1230.2853 1.0991 0.0000 35171.1809 -53103.3337 308.1480 -88274.5146 -52917.3812 308.9831 -12336.0031 -52.0186 455727.5094 -26.5677 -25.3764 SMD 2462200 -15.9597 -7.01995 -19.0877 0 0 -54.2919 PRESSURE: 2462200 -11293.5 195.97 614.507 195.97 -11755 -413 616.762 -389.975 -12959.3 GPRESSURE: 2462200 878.397 122.142 320.915 51.7797 743.562 -384.823 360.283 -349.423 -970.391 PRESSAVG: 2462200 594.123 -27.2691 184.281 -27.2691 577.744 -39.1422 186.545 -15.9138 -1242.16 GPRESSAVG: 2462200 591.583 -36.8276 179.148 -26.8819 579.217 -51.4332 182.322 -8.57392 -1245.31 ENERGY: 2462200 6344.1322 12230.2424 5046.3319 260.1882 -113660.2569 1365.4089 1.4294 0.0000 35261.1868 -53151.3371 308.9366 -88412.5238 -52960.7362 308.7330 -12002.5887 217.1893 455139.7970 -23.4323 -24.8379 SMD 2462300 -16.1544 -7.11478 -19.0521 0 0 -67.0288 PRESSURE: 2462300 -11766.5 277.663 361.936 277.663 -12318.7 -119.306 367.392 -104.316 -13279.2 GPRESSURE: 2462300 243.558 94.848 71.5299 62.4278 -180.723 1.55974 89.7872 -72.3436 -1168.5 PRESSAVG: 2462300 657.255 -7.93315 190.378 -7.93315 493.066 -168.535 192.169 -146.579 -1096.59 GPRESSAVG: 2462300 649.476 -1.86579 186.094 -10.2761 496.342 -168.087 195.549 -154.231 -1101.85 ENERGY: 2462300 6386.9105 12289.0524 4974.4394 255.2758 -113340.9907 1085.7025 1.1650 0.0000 35258.2470 -53090.1981 308.9108 -88348.4452 -52900.8128 309.0357 -12454.8337 -368.5556 455653.9058 17.9119 14.6551 SMD 2462400 -16.3792 -6.97816 -19.2698 0 -0 8.28231 PRESSURE: 2462400 -11251.9 -10.8491 476.969 -10.8491 -11554.8 -166.379 487.022 -149.56 -13294.4 GPRESSURE: 2462400 850.667 112.671 345.428 72.6776 537.588 -77.0524 321.862 -2.16519 -1159.05 PRESSAVG: 2462400 598.336 -14.2815 229.248 -14.2815 541.177 -97.1498 237.972 -84.2983 -1176.22 GPRESSAVG: 2462400 601.699 -18.1256 229.374 -2.21117 539.475 -81.959 247.103 -90.2814 -1169.14 ENERGY: 2462400 6290.0587 12389.0729 5003.8833 228.7782 -113494.5835 1225.1876 1.4573 0.0000 35184.9294 -53171.2160 308.2685 -88356.1455 -52984.0182 308.9980 -12033.6818 76.4010 455331.1123 -12.2369 -9.3212 SMD 2462500 -16.6595 -6.80605 -19.276 0 -0 10.0755 PRESSURE: 2462500 -11231.2 -218.749 487.813 -218.749 -11279.9 -384.834 511.735 -366.77 -12628.4 GPRESSURE: 2462500 581.108 118.613 409.986 -88.5044 732.188 -231.312 145.248 -93.2543 -634.449 PRESSAVG: 2462500 548.708 -32.3738 124.589 -32.3738 534.622 -101.781 140.208 -83.2458 -1055.5 GPRESSAVG: 2462500 549.936 -30.6463 136.996 -36.4896 527.512 -114.279 132.657 -75.3466 -1048.08 ENERGY: 2462500 6321.6863 12307.5863 4942.6859 257.1394 -113420.3265 1298.4188 3.7336 0.0000 35203.8198 -53085.2563 308.4340 -88289.0761 -52897.1873 309.2661 -11713.1797 226.2821 455633.2106 9.2758 9.7889 SMD 2462600 -16.5942 -6.72883 -19.1199 0 0 -44.5049 PRESSURE: 2462600 -11801.8 -212.409 -172.363 -212.409 -12104.7 -220.524 -158.229 -208.607 -13689.4 GPRESSURE: 2462600 303.278 -66.5679 -68.6387 -6.25963 -15.2709 -95.3695 23.1026 -158.594 -1497.8 PRESSAVG: 2462600 554.656 -13.3374 107.124 -13.3374 538.175 -108.144 125.982 -95.1503 -1109.21 GPRESSAVG: 2462600 553.849 -13.9372 108.947 -14.3484 552.209 -112.629 120.572 -85.3398 -1119.38 ENERGY: 2462600 6385.4138 12309.4571 4981.0759 247.2407 -113387.3886 1279.6226 2.0149 0.0000 35033.5836 -53148.9800 306.9425 -88182.5636 -52967.1484 308.0345 -12531.9567 -403.2640 456382.0315 -5.4604 -4.4402 SMD 2462700 -16.8702 -7.02606 -18.764 0 0 -168.471 PRESSURE: 2462700 -10789.7 102.985 -34.7868 102.985 -11477.8 -316.214 -14.9588 -296.518 -13125.6 GPRESSURE: 2462700 1446.24 -43.8943 41.2108 246.412 1019.36 7.85993 -64.436 116.553 -587.551 PRESSAVG: 2462700 644.784 50.1631 50.6063 50.1631 433.236 -71.7641 67.0995 -56.3885 -1130.49 GPRESSAVG: 2462700 644.361 62.9385 40.1823 42.6335 436.458 -66.8154 69.4854 -68.7836 -1126.42 ENERGY: 2462700 6355.0085 12162.3493 5019.7471 256.2568 -113608.1050 1490.6518 2.7049 0.0000 35150.3833 -53171.0032 307.9658 -88321.3865 -52987.3895 308.0671 -11797.7215 626.0187 455368.5906 -17.4888 -15.2011 SMD 2462800 -16.9169 -6.76131 -19.2307 0 0 -6.69311 PRESSURE: 2462800 -12021 -34.5629 410.413 -34.5629 -12348.1 -665.7 431.147 -650.53 -13348.4 GPRESSURE: 2462800 411.831 -58.3524 257.319 -148.367 450.131 -431.711 168.231 -422.05 -1265.29 PRESSAVG: 2462800 620.003 25.2915 148.414 25.2915 481.069 -18.4831 170.961 -1.15467 -1022.23 GPRESSAVG: 2462800 616.808 21.0575 153.761 23.2925 481.642 -20.7748 177.677 1.12526 -1025.89 ENERGY: 2462800 6432.9159 12351.7220 4978.4981 251.7020 -113647.9091 1258.1583 2.3438 0.0000 35189.5560 -53183.0129 308.3090 -88372.5689 -52996.9359 308.8282 -12572.4850 -134.4425 455005.2826 26.2805 24.1850 SMD 2462900 -16.5625 -7.01082 -19.2559 0 -0 1.70155 PRESSURE: 2462900 -11246.4 -29.2367 265.597 -29.2367 -11940.4 -211.096 280.18 -191.958 -13651.6 GPRESSURE: 2462900 1059.41 -26.0001 236.424 137.594 733.31 -198.514 290.675 -254.177 -1418.92 PRESSAVG: 2462900 675.278 -62.9791 164.229 -62.9791 420.251 -47.6075 181.111 -32.8528 -1099.83 GPRESSAVG: 2462900 680.952 -59.3145 163.795 -67.5751 408.32 -49.9219 171.448 -39.0558 -1098.35 ENERGY: 2462900 6380.4257 12280.8842 5029.6879 233.9940 -113586.8688 1267.6111 1.6583 0.0000 35192.8237 -53199.7839 308.3376 -88392.6076 -53015.9330 308.9033 -12279.4800 124.5999 454214.4306 -1.4347 -3.0243 SMD 2463000 -16.2689 -7.20167 -18.9827 0 0 -93.5629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2463000 -11032.9 -175.561 -451.753 -175.561 -12030.7 128.63 -436.622 147.174 -13211.6 GPRESSURE: 2463000 1182.49 103.149 -378.505 13.1406 786.898 -52.1938 -297.437 73.8398 -1009.94 PRESSAVG: 2463000 569.245 -65.7761 3.78515 -65.7761 602.998 -2.40281 19.2534 16.7062 -1109.34 GPRESSAVG: 2463000 563.709 -75.6097 5.32936 -57.7528 609.316 -11.5253 23.3885 17.2456 -1107.15 TIMING: 2463000 CPU: 27610.7, 0.0228677/step Wall: 27610.7, 0.0228677/step, 30.4649 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2463000 6358.0040 12269.3059 5019.7874 226.0485 -113646.3705 1527.8510 1.9214 0.0000 35139.5709 -53103.8815 307.8711 -88243.4523 -52925.6146 309.2272 -12091.7550 319.8163 453937.1212 20.9669 21.9585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2463000 WRITING COORDINATES TO DCD FILE AT STEP 2463000 WRITING COORDINATES TO RESTART FILE AT STEP 2463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2463000 FINISHED WRITING RESTART VELOCITIES SMD 2463100 -16.5977 -7.25063 -19.1418 0 0 -38.6196 PRESSURE: 2463100 -11919.6 -114.305 140.389 -114.305 -11923.8 -45.507 158.524 -28.9289 -13728.3 GPRESSURE: 2463100 508.513 92.9539 50.5749 -150.651 118.882 -57.8649 186.25 -156.879 -1744.27 PRESSAVG: 2463100 623.267 -60.5303 69.2491 -60.5303 526.467 -91.1606 88.484 -71.8231 -1154.58 GPRESSAVG: 2463100 623.887 -58.2355 69.2755 -46.192 519.218 -74.0306 88.4288 -80.0361 -1158.98 ENERGY: 2463100 6501.4770 12210.7555 4965.8227 245.2074 -113274.9521 1091.1890 1.8054 0.0000 35186.4176 -53072.2775 308.2815 -88258.6950 -52891.9298 308.8848 -12523.8662 -372.2908 455072.6431 -1.6139 -5.2906 SMD 2463200 -16.213 -7.12883 -18.889 0 0 -126.785 PRESSURE: 2463200 -11494.4 -283.408 268.919 -283.408 -11499.4 207.581 281.957 206.668 -13098.8 GPRESSURE: 2463200 1218.16 -128.243 224.169 -134.548 561.121 8.14367 202.583 23.8842 -1020.83 PRESSAVG: 2463200 540.577 -76.1032 126.85 -76.1032 570.157 46.2307 144.592 54.0809 -1185.24 GPRESSAVG: 2463200 541.496 -74.0828 119.314 -86.14 573.684 37.5671 145.853 52.6105 -1177.88 ENERGY: 2463200 6438.9088 12398.5866 4955.1059 253.1912 -113666.1357 1506.4541 0.7887 0.0000 35039.7433 -53073.3571 306.9964 -88113.1004 -52891.4635 308.8303 -12030.8922 252.8158 455618.7648 -24.8342 -20.8982 LDB: ============= START OF LOAD BALANCING ============== 27622.9 LDB: ============== END OF LOAD BALANCING =============== 27622.9 SMD 2463300 -15.8989 -7.3274 -19.1719 0 0 -28.8527 PRESSURE: 2463300 -12010.4 2.48551 -230.198 2.48551 -11725.5 254.286 -216.681 252.614 -13776.9 GPRESSURE: 2463300 374.974 54.7308 -123.254 -9.74332 189.076 149.567 -181.513 119.139 -1658.82 PRESSAVG: 2463300 521.513 -93.9775 149.215 -93.9775 533.545 32.2648 162.609 33.3873 -993.153 GPRESSAVG: 2463300 519.591 -105.795 162.231 -93.3952 528.262 30.8239 154.205 41.931 -989.26 ENERGY: 2463300 6478.7479 12197.1488 5027.5273 245.3673 -113269.2354 1103.3470 0.7706 0.0000 35135.9600 -53080.3665 307.8394 -88216.3264 -52899.4576 308.9768 -12504.2711 -364.9248 455827.5301 20.6351 19.5311 LDB: ============= START OF LOAD BALANCING ============== 27625.2 LDB: TIME 27625.2 LOAD: AVG 1.50511 MAX 1.5539 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22281 LDB: TIME 27625.2 LOAD: AVG 1.50511 MAX 1.5539 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22281 LDB: ============== END OF LOAD BALANCING =============== 27625.2 SMD 2463400 -15.872 -7.56198 -19.233 0 0 -7.99485 PRESSURE: 2463400 -11231.4 -22.5969 227.085 -22.5969 -11664.9 -427.182 243.581 -429.715 -12818.5 GPRESSURE: 2463400 1134.81 90.3395 166.821 2.03363 668.453 -310.256 221.206 -91.1128 -693.615 PRESSAVG: 2463400 577.919 -76.7299 169.064 -76.7299 556.793 -117.57 184.066 -118.071 -1077.91 GPRESSAVG: 2463400 580.401 -61.1828 163.416 -85.3755 561.886 -121.507 196.949 -113.966 -1085.71 ENERGY: 2463400 6394.4678 12205.5187 5069.9814 255.0038 -113612.6607 1435.3158 1.0291 0.0000 35076.8637 -53174.4804 307.3217 -88251.3441 -52992.5532 308.5279 -11904.9079 369.8832 454140.2688 18.9341 18.8578 SMD 2463500 -16.044 -7.43872 -19.1432 0 0 -39.5254 PRESSURE: 2463500 -11717.7 -366.606 216.601 -366.606 -11779.8 -99.7739 236.951 -99.627 -13039.7 GPRESSURE: 2463500 838.489 -133.592 56.9934 -120.889 476.036 -59.4045 244.832 -29.4599 -1189.24 PRESSAVG: 2463500 586.519 -47.8541 88.0435 -47.8541 529.708 -217.634 105.949 -221.088 -1104.17 GPRESSAVG: 2463500 582.173 -47.8895 85.7796 -51.3677 531.143 -207.37 99.9785 -218.891 -1101.28 ENERGY: 2463500 6486.6698 12049.0989 5012.4081 258.3953 -113481.5304 1318.0030 1.3605 0.0000 35185.1970 -53170.3978 308.2708 -88355.5948 -52985.4670 308.2045 -12179.0450 41.7613 454660.2866 4.0176 4.0104 SMD 2463600 -16.5721 -6.48904 -18.86 0 0 -138.247 PRESSURE: 2463600 -11857.2 181.677 25.3424 181.677 -12037.4 0.598916 46.7152 11.7565 -13227.2 GPRESSURE: 2463600 501.275 261.862 -65.7961 126.349 143.571 -146.678 169.948 -262.02 -1528.59 PRESSAVG: 2463600 780.819 -41.9038 109.565 -41.9038 495.447 -35.9922 130.087 -30.2762 -1258.3 GPRESSAVG: 2463600 785.257 -46.5488 111.303 -30.7274 498.833 -34.5369 135.907 -40.4049 -1261.51 ENERGY: 2463600 6336.7356 12351.7724 5000.5769 233.0346 -113398.6656 1289.6244 1.9580 0.0000 35000.4206 -53184.5432 306.6519 -88184.9637 -52998.2691 308.5464 -12373.9387 -294.5809 455105.0395 5.9881 7.5278 SMD 2463700 -16.976 -6.76128 -18.8461 0 0 -143.436 PRESSURE: 2463700 -11351.9 -127.157 230.575 -127.157 -11913.2 -166.283 250.036 -152.037 -12378.8 GPRESSURE: 2463700 1117.59 -160.871 152.668 -232.673 635.153 -252.734 247.22 -60.6754 -438.762 PRESSAVG: 2463700 666.957 31.0002 61.3927 31.0002 465.266 -59.8083 82.502 -44.6038 -1112.27 GPRESSAVG: 2463700 671.21 30.5794 57.8792 27.3353 465.239 -65.9 86.0899 -42.0307 -1122.12 ENERGY: 2463700 6349.2305 12290.0096 5006.0122 257.4409 -113586.3428 1267.1786 2.5705 0.0000 35253.0173 -53160.8832 308.8650 -88413.9005 -52976.9582 308.3923 -11881.3034 437.9927 454231.9314 6.6505 4.7750 SMD 2463800 -16.7422 -7.00849 -19.0124 0 0 -86.0034 PRESSURE: 2463800 -11171.1 -16.3565 69.2149 -16.3565 -11825.4 187.882 95.6866 191.015 -13342.4 GPRESSURE: 2463800 982.834 -15.2476 39.711 -152.195 538.666 193.713 13.6408 100.984 -1186.44 PRESSAVG: 2463800 683.458 -61.7844 59.7656 -61.7844 457.789 9.49578 85.5426 22.8746 -1183.93 GPRESSAVG: 2463800 676.824 -57.7252 63.4028 -64.4961 462.425 9.86172 78.9085 24.211 -1168.83 ENERGY: 2463800 6462.8338 12332.6302 5031.8743 226.9428 -113786.1782 1398.7866 3.1343 0.0000 35112.4411 -53217.5351 307.6334 -88329.9762 -53030.2055 309.3603 -12112.9886 111.6857 453884.1953 -14.2288 -9.8604 SMD 2463900 -16.8966 -7.0014 -19.5793 0 -0 110.582 PRESSURE: 2463900 -11743.6 -4.84757 -142.362 -4.84757 -11916.7 79.8495 -120.338 83.6163 -12788.2 GPRESSURE: 2463900 395.513 -93.5032 40.6388 -111.111 343.579 239.247 21.4824 160.541 -921.922 PRESSAVG: 2463900 519.943 39.4945 14.712 39.4945 608.15 127.785 37.0933 129.006 -1115.04 GPRESSAVG: 2463900 517.097 38.3609 5.70568 49.9633 607.193 123.613 38.9919 135.343 -1116.09 ENERGY: 2463900 6324.3996 12275.6434 4986.0890 241.9314 -113439.2486 1085.3169 2.8956 0.0000 35318.8318 -53204.1409 309.4416 -88522.9727 -53017.7331 308.9640 -12149.4940 -60.9433 455601.2015 4.3515 2.7347 SMD 2464000 -16.8606 -6.85462 -19.2464 0 0 -5.41979 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2464000 -11048 -4.6001 -62.9385 -4.6001 -12093.8 -64.1833 -39.1325 -52.0334 -13271.5 GPRESSURE: 2464000 1002.45 -2.28102 -107.522 134.561 402.982 25.9284 -77.8453 -95.5354 -1110.85 PRESSAVG: 2464000 654.435 -74.6763 26.4231 -74.6763 490.313 -22.3249 49.2018 -15.6003 -1181.18 GPRESSAVG: 2464000 661.352 -72.9456 31.8624 -82.6313 479.51 -10.0896 44.7034 -29.6566 -1182.89 TIMING: 2464000 CPU: 27633.6, 0.0229035/step Wall: 27633.6, 0.0229035/step, 30.5062 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2464000 6474.6267 12261.3362 5006.5734 242.9204 -113871.3660 1569.6114 4.1641 0.0000 35159.1621 -53152.9716 308.0427 -88312.1337 -52974.1608 308.8126 -12137.7771 98.1924 455728.6032 -12.1451 -14.0098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2464000 WRITING COORDINATES TO DCD FILE AT STEP 2464000 WRITING COORDINATES TO RESTART FILE AT STEP 2464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2464000 FINISHED WRITING RESTART VELOCITIES SMD 2464100 -16.8698 -6.82514 -18.8926 0 0 -128.683 PRESSURE: 2464100 -12080.8 136.294 -88.9383 136.294 -12349.1 19.5326 -59.6234 31.1996 -13620.4 GPRESSURE: 2464100 233.24 49.0248 -225.208 76.6591 -183.393 -129.194 76.2412 5.76335 -1876.53 PRESSAVG: 2464100 703.311 -0.626426 -12.1918 -0.626426 452.242 121.953 15.1941 132.951 -1117.6 GPRESSAVG: 2464100 704.272 -5.18226 -6.78775 -6.93286 457.657 109.491 3.24595 138.597 -1115.17 ENERGY: 2464100 6467.7909 12225.6061 5079.1598 256.4481 -113662.7360 1214.1213 3.7872 0.0000 35264.5253 -53151.2973 308.9658 -88415.8226 -52967.0115 309.4041 -12683.4395 -608.8953 456002.9110 12.6499 15.5851 SMD 2464200 -16.4145 -6.86448 -19.3538 0 -0 31.2103 PRESSURE: 2464200 -11380.5 -165.391 463.024 -165.391 -11023.1 161.672 484.171 174.405 -13351.5 GPRESSURE: 2464200 565.938 -123.339 419.296 -90.7844 888.799 58.6597 383.294 135.647 -1374.45 PRESSAVG: 2464200 620.674 -51.6874 91.6642 -51.6874 650.534 40.7827 118.705 51.4283 -1259.39 GPRESSAVG: 2464200 623.629 -48.2465 86.3947 -42.6362 652.31 44.7911 135.447 60.4021 -1266.93 ENERGY: 2464200 6471.4462 12230.5997 5008.2641 242.4871 -113656.6654 1432.6267 2.1739 0.0000 35132.3948 -53136.6729 307.8082 -88269.0678 -52953.3898 309.1557 -11918.3537 26.7606 456261.5948 3.9380 3.0021 SMD 2464300 -16.1918 -6.9747 -19.5798 0 -0 109.356 PRESSURE: 2464300 -12206.6 -2.31516 107.444 -2.31516 -11996.4 394.715 113.421 404.639 -13867.9 GPRESSURE: 2464300 385.283 -114.94 40.5266 123.916 625.333 5.16839 -75.5713 145.834 -1480.92 PRESSAVG: 2464300 688.103 -3.13625 44.4182 -3.13625 589.789 36.643 57.3372 47.7852 -1312.72 GPRESSAVG: 2464300 684.273 -6.08609 50.4196 -0.00829484 590.26 40.6562 55.1842 38.2057 -1303.63 ENERGY: 2464300 6515.2384 12299.2026 5029.6726 231.0414 -113806.4279 1462.5427 0.7375 0.0000 35163.3453 -53104.6475 308.0794 -88267.9928 -52919.6706 309.5926 -12690.2982 -156.7688 454964.9590 -11.6100 -9.6990 SMD 2464400 -16.551 -6.97109 -19.3394 0 -0 25.4823 PRESSURE: 2464400 -11695.9 -35.2443 -8.87662 -35.2443 -11914.1 345.99 1.08454 361.714 -12669.8 GPRESSURE: 2464400 683.824 -51.0093 -29.0776 -2.98971 416.029 272.03 -120.344 301.657 -564.279 PRESSAVG: 2464400 716.393 47.7042 31.4677 47.7042 502.39 118.563 38.9388 130.86 -1216.49 GPRESSAVG: 2464400 714.619 53.0743 21.9041 48.9984 503.168 122.764 33.1872 138.975 -1220.53 ENERGY: 2464400 6430.7307 12367.4742 4980.6664 233.8973 -113299.6926 1066.3778 1.1246 0.0000 35168.1647 -53051.2569 308.1216 -88219.4216 -52874.9025 309.3170 -12093.2562 178.5247 455522.1603 0.7640 -0.9128 SMD 2464500 -16.537 -7.16126 -19.3064 0 -0 13.6991 PRESSURE: 2464500 -11360.4 -256.096 124.996 -256.096 -11947.7 -208.449 138.075 -189.289 -13510.5 GPRESSURE: 2464500 519.744 -200.785 48.6685 -90.1345 282.274 -237.724 106.37 66.4285 -1490.26 PRESSAVG: 2464500 653.321 -5.92477 56.6788 -5.92477 557.448 98.8321 68.5834 115.226 -1229.24 GPRESSAVG: 2464500 663.649 -7.87225 58.3497 -13.3485 548.499 88.0322 71.0751 120.779 -1235.38 ENERGY: 2464500 6524.4627 12339.4804 5003.9153 238.9310 -113373.5479 1125.6860 2.1031 0.0000 35157.9220 -52981.0474 308.0318 -88138.9694 -52806.7860 309.2551 -12272.8738 -229.4137 455898.6206 -6.1578 -7.7450 SMD 2464600 -16.5763 -6.74612 -19.571 0 -0 105.257 PRESSURE: 2464600 -11435.7 201.783 50.7422 201.783 -11457.2 -40.1528 63.2956 -23.2903 -13165.7 GPRESSURE: 2464600 790.286 74.6843 -38.2409 55.4526 886.17 -182.372 -22.2185 -121.999 -1078.18 PRESSAVG: 2464600 602.293 -11.1774 74.9158 -11.1774 620.88 24.5606 86.848 43.8396 -1330.17 GPRESSAVG: 2464600 595.078 -20.4277 73.2096 -6.84769 625.356 33.7822 79.8763 44.0974 -1321.15 ENERGY: 2464600 6477.6588 12290.5404 4998.5063 239.4011 -113258.2229 1164.0470 1.4238 0.0000 35158.4168 -52928.2288 308.0362 -88086.6456 -52747.0070 309.3702 -12019.5441 199.4249 456374.8435 -35.6666 -33.5715 SMD 2464700 -16.9535 -6.58191 -19.3874 0 -0 41.117 PRESSURE: 2464700 -11985.7 -65.3338 397.479 -65.3338 -11667.9 228.87 416.906 245.931 -14020.5 GPRESSURE: 2464700 618.664 -11.4474 197.142 -20.15 616.46 170.915 247.447 164.033 -1681.61 PRESSAVG: 2464700 693.487 -14.7834 106.717 -14.7834 629.616 21.4805 122.469 38.2404 -1405.12 GPRESSAVG: 2464700 691.967 -13.4848 109.871 -13.3916 634.461 18.2857 124.461 29.1556 -1404.15 ENERGY: 2464700 6426.8507 12275.6194 4959.2663 246.1363 -113698.2457 1414.0745 2.3714 0.0000 35425.1425 -52948.7846 310.3731 -88373.9270 -52763.0626 309.9560 -12558.0165 -148.8289 455578.6388 -27.3377 -25.9069 SMD 2464800 -17.2563 -6.45679 -18.9093 0 0 -125.289 PRESSURE: 2464800 -12324.5 -330.392 381.622 -330.392 -11878.9 -20.492 400.856 -2.30115 -13942.8 GPRESSURE: 2464800 42.5528 -400.243 184.694 -231.45 180.451 100.151 170.207 90.5737 -1726.42 PRESSAVG: 2464800 597.244 -144.371 41.007 -144.371 713.394 104.592 58.3528 122.295 -1288.76 GPRESSAVG: 2464800 595.239 -136.408 47.6266 -152.907 705.331 101.47 56.308 128.679 -1295.82 ENERGY: 2464800 6415.5744 12230.1282 4990.2009 252.9707 -113139.6784 1019.1210 1.9141 0.0000 35199.6064 -53030.1629 308.3971 -88229.7692 -52842.4714 309.4519 -12715.3915 -501.1399 455903.6520 7.2927 1.5818 SMD 2464900 -18.1031 -6.42947 -18.7157 0 0 -192.91 PRESSURE: 2464900 -11809 20.6299 292.709 20.6299 -11713.9 161.455 310.582 183.747 -13146.2 GPRESSURE: 2464900 1000.98 -12.5268 63.9624 -112.246 883.121 167.343 181.948 246.899 -938.764 PRESSAVG: 2464900 586.539 -123.839 223.355 -123.839 780.79 93.8271 241.234 114.746 -1330.08 GPRESSAVG: 2464900 588.523 -126.626 210.38 -121.004 781.568 101.261 252.901 114.251 -1331.82 ENERGY: 2464900 6436.3139 12240.1058 4905.5650 231.0527 -113290.8664 1198.7524 2.0769 0.0000 35263.4814 -53013.5183 308.9567 -88276.9997 -52830.8612 309.4925 -12223.0212 315.1133 454392.2495 12.4164 12.7570 SMD 2465000 -18.5105 -5.84315 -18.7033 0 0 -197.565 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2465000 -12286.1 -114.579 573.374 -114.579 -12078.9 -224.848 591.865 -203.433 -13375.3 GPRESSURE: 2465000 167.041 -154.933 210.183 -201.466 362.304 -174.251 627.165 -168.411 -1334.1 PRESSAVG: 2465000 584.813 -151.562 105.707 -151.562 648.898 -105.678 123.179 -84.1157 -1283.31 GPRESSAVG: 2465000 577.706 -149.303 117.516 -166.277 651.253 -118.591 111.688 -93.6506 -1276.48 TIMING: 2465000 CPU: 27656.5, 0.0228956/step Wall: 27656.5, 0.0228956/step, 30.4893 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2465000 6364.3805 12274.9434 4972.9904 252.2873 -113171.7212 1039.5144 1.9529 0.0000 35207.5162 -53058.1361 308.4664 -88265.6523 -52865.9435 308.8924 -12580.0976 -268.2507 455348.1569 -16.5317 -15.8398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2465000 WRITING COORDINATES TO DCD FILE AT STEP 2465000 WRITING COORDINATES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART VELOCITIES SMD 2465100 -18.6678 -5.8425 -18.6436 0 0 -218.634 PRESSURE: 2465100 -12178.6 62.4747 113.053 62.4747 -11638.3 -135.53 132.848 -118.195 -13213.7 GPRESSURE: 2465100 347.354 -99.0889 208.884 -82.8061 795.659 -172.022 185.993 -39.9493 -1190.9 PRESSAVG: 2465100 565.15 -185.451 66.7296 -185.451 672.6 -110.746 86.855 -92.8152 -1164.14 GPRESSAVG: 2465100 573.199 -182.268 59.8605 -166.151 665.024 -104.777 98.4321 -94.9859 -1177.75 ENERGY: 2465100 6383.8021 12240.3876 5003.2004 245.3311 -113485.0988 1222.8075 2.3555 0.0000 35315.1729 -53072.0417 309.4096 -88387.2146 -52881.8755 309.6502 -12343.5326 -15.9622 455176.0112 24.5365 20.1583 SMD 2465200 -18.8037 -5.78553 -18.9607 0 0 -108.856 PRESSURE: 2465200 -11568.8 -173.054 40.562 -173.054 -11274.4 -60.9359 78.6266 -56.6108 -13177.7 GPRESSURE: 2465200 870.523 -198.19 89.9281 -330.412 913.102 -415.553 -8.96606 -363.041 -1191.93 PRESSAVG: 2465200 591.778 -66.2364 -30.719 -66.2364 691.634 -128.581 -5.16723 -114.478 -1301.44 GPRESSAVG: 2465200 591.198 -79.4728 -25.2329 -66.8178 697.102 -130.814 -5.97815 -106.342 -1291.45 ENERGY: 2465200 6399.1545 12197.4625 5016.3221 254.0729 -113639.6779 1471.8287 1.9983 0.0000 35223.5225 -53075.3164 308.6066 -88298.8389 -52894.8194 309.3837 -12006.9794 197.2321 454031.5597 -6.0100 -1.0494 SMD 2465300 -18.5545 -5.96025 -19.2263 0 0 -16.9149 PRESSURE: 2465300 -11444.6 19.4362 21.1181 19.4362 -11509.1 339.863 32.8265 364.741 -12585.8 GPRESSURE: 2465300 649.332 -100.874 82.4665 -133.274 530.689 204.654 138.739 211.003 -746.351 PRESSAVG: 2465300 568.609 -185.358 -1.21335 -185.358 740.972 -30.7623 14.3884 -12.9112 -1330.5 GPRESSAVG: 2465300 568.267 -184.013 0.88528 -181.324 723.457 -25.1566 12.9828 -24.0007 -1325.18 ENERGY: 2465300 6411.5420 12244.3457 5033.6189 256.4785 -113475.3163 1307.3187 2.0120 0.0000 35289.4004 -52930.6002 309.1838 -88220.0006 -52750.5936 309.7569 -11846.4867 144.5567 455483.9053 -6.9745 -11.1534 SMD 2465400 -18.2469 -5.44186 -19.2378 0 0 -13.2565 PRESSURE: 2465400 -11321 -116.139 -63.3936 -116.139 -11411.2 -116.652 -55.3113 -88.8626 -13070 GPRESSURE: 2465400 698.587 -42.6512 133.674 -107.922 901.338 -167.205 -46.7047 -21.7641 -1058.16 PRESSAVG: 2465400 609.066 -212.385 40.3797 -212.385 586.758 -105.574 60.6912 -87.4872 -1120.44 GPRESSAVG: 2465400 614.938 -203.162 38.4792 -216.981 602.11 -109.444 58.6305 -75.6176 -1123.97 ENERGY: 2465400 6422.7194 12220.1444 4960.4828 251.2980 -113585.7129 1515.0577 2.4128 0.0000 35253.0808 -52960.5169 308.8656 -88213.5977 -52773.6197 309.4059 -11934.0765 180.5884 453795.7748 25.1278 31.0265 SMD 2465500 -17.6752 -5.77876 -19.5618 0 -0 98.9537 PRESSURE: 2465500 -11725.6 -382.76 3.93931 -382.76 -11623.6 -99.8412 14.0152 -69.2505 -13148.9 GPRESSURE: 2465500 581.556 -85.0129 62.4742 -239.181 634.417 -80.2113 -107.872 -195.663 -748.502 PRESSAVG: 2465500 684.205 -140.471 20.6023 -140.471 595.294 -1.23403 28.3879 28.4816 -1302.06 GPRESSAVG: 2465500 687.235 -138.501 21.0775 -142.912 597.476 2.94283 17.3459 21.1703 -1297.22 ENERGY: 2465500 6443.9655 12249.6592 4987.0842 246.6992 -113455.1786 1312.7010 2.1014 0.0000 35252.5641 -52960.4041 308.8610 -88212.9682 -52778.7150 309.8320 -12166.0425 155.8238 453229.0736 -7.5210 -4.1694 SMD 2465600 -18.0474 -5.77154 -19.6862 0 -0 141.799 PRESSURE: 2465600 -11558.5 -186.544 -38.9452 -186.544 -12159.4 51.7087 -29.2646 77.4202 -13158.1 GPRESSURE: 2465600 572.597 -54.6412 85.3553 -127.086 298.782 43.707 62.3006 125.813 -911.194 PRESSAVG: 2465600 659.213 -175.133 83.8117 -175.133 582.416 42.5621 95.0216 71.9306 -1084.6 GPRESSAVG: 2465600 649.688 -184.398 79.5438 -169.365 583.988 28.0134 101.36 89.9078 -1086.21 ENERGY: 2465600 6396.7174 12304.0572 4964.2118 254.0620 -113075.7261 1026.5342 2.1133 0.0000 35202.5812 -52925.4489 308.4231 -88128.0301 -52739.0635 309.8675 -12292.0130 -13.2717 454605.4952 52.3441 49.1545 SMD 2465700 -18.5938 -5.73502 -19.8542 0 -0 199.823 PRESSURE: 2465700 -11518.9 -26.7882 111.188 -26.7882 -11594.1 -76.8468 123.097 -50.2589 -12645.6 GPRESSURE: 2465700 835.291 226.982 54.8788 147.858 812.499 -86.2254 59.8466 -107.035 -766.898 PRESSAVG: 2465700 528.516 -98.0275 113.638 -98.0275 513.935 90.4944 121.017 116.089 -1072.89 GPRESSAVG: 2465700 528.096 -87.834 104.325 -99.0135 520.219 98.3096 124.09 106.341 -1080.02 ENERGY: 2465700 6383.8521 12295.8849 4933.5166 261.0942 -113308.0717 1218.7166 2.2714 0.0000 35292.0197 -52920.7162 309.2067 -88212.7359 -52730.9392 309.8361 -11919.5222 293.6306 454139.4374 -10.1477 -10.5698 SMD 2465800 -18.282 -6.09241 -19.5389 0 -0 89.9261 PRESSURE: 2465800 -12149.5 -128.825 328.986 -128.825 -11987.8 55.5588 349.776 75.5151 -12918.5 GPRESSURE: 2465800 426.736 -193.206 81.5951 66.3643 485.069 57.2529 176.145 60.5426 -896.57 PRESSAVG: 2465800 537.89 20.066 73.2681 20.066 550.748 -28.7486 88.7898 -6.54086 -1047.95 GPRESSAVG: 2465800 542.333 14.4253 81.9378 14.6311 544.174 -25.377 83.4004 -11.1914 -1043.9 ENERGY: 2465800 6465.4326 12159.0494 4963.1697 265.0185 -113606.0617 1313.5762 2.4804 0.0000 35451.7173 -52985.6176 310.6059 -88437.3349 -52798.8832 310.2272 -12351.9242 5.0785 454146.9676 13.5641 14.2031 SMD 2465900 -17.964 -5.72476 -19.3361 0 -0 19.1434 PRESSURE: 2465900 -12510.3 -328.935 -23.0914 -328.935 -11951.8 -211.552 -3.73774 -195.871 -13451.1 GPRESSURE: 2465900 -56.8391 -196.085 -39.4958 -162.479 424.531 -123.67 66.4385 -137.196 -1357.99 PRESSAVG: 2465900 489.594 -68.3119 120.459 -68.3119 568.818 1.03978 138.787 20.8084 -1006.94 GPRESSAVG: 2465900 492.427 -72.6533 108.811 -64.6606 566.951 -4.71699 159.638 23.2511 -1008.86 ENERGY: 2465900 6504.2337 12332.2915 4936.1054 264.9363 -113390.3397 1030.0989 2.3808 0.0000 35391.0567 -52929.2363 310.0744 -88320.2930 -52746.2838 310.6121 -12637.7208 -330.0999 454121.1022 17.1562 16.8407 SMD 2466000 -18.051 -5.28272 -19.2281 0 0 -18.7158 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2466000 -12109.1 -244.47 208.993 -244.47 -11957.8 -44.7612 222.21 -29.5551 -13556.6 GPRESSURE: 2466000 58.8393 -238.243 32.3634 -98.0986 326.181 73.9708 -18.5833 25.9341 -1566.24 PRESSAVG: 2466000 530.926 -143.445 103.83 -143.445 647.552 -11.0824 120.963 5.46944 -1159.66 GPRESSAVG: 2466000 523.531 -137.572 120.717 -153.895 642.358 1.23735 96.2913 3.29504 -1152.7 TIMING: 2466000 CPU: 27679.3, 0.0227752/step Wall: 27679.3, 0.0227752/step, 30.3227 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2466000 6439.3507 12319.3691 4964.7217 247.5765 -113055.4057 957.8435 1.3412 0.0000 35107.8599 -53017.3433 307.5932 -88125.2032 -52833.1925 309.3814 -12541.1672 -393.7406 455157.8385 6.2712 4.3968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2466000 WRITING COORDINATES TO DCD FILE AT STEP 2466000 WRITING COORDINATES TO RESTART FILE AT STEP 2466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2466000 FINISHED WRITING RESTART VELOCITIES SMD 2466100 -18.2663 -4.97268 -18.9562 0 0 -113.525 PRESSURE: 2466100 -11825.2 -322.282 -12.595 -322.282 -12032.4 14.1394 17.6585 10.6462 -13352.7 GPRESSURE: 2466100 319.756 -25.1282 150.627 -72.038 386.391 63.6328 101.647 13.4504 -1349.28 PRESSAVG: 2466100 618.233 -121.669 32.5745 -121.669 529.326 60.514 48.4873 70.367 -1123.65 GPRESSAVG: 2466100 618.014 -126.895 26.9434 -107.497 543.089 53.1809 51.0836 65.8499 -1134.01 ENERGY: 2466100 6531.9842 12268.0912 4959.4285 236.6775 -113044.0632 923.7656 0.6753 0.0000 35036.6577 -53086.7830 306.9694 -88123.4407 -52906.0366 308.5621 -12403.4461 -214.3788 454351.6835 7.9697 9.0315 SMD 2466200 -18.2868 -4.99735 -19.0633 0 0 -76.662 PRESSURE: 2466200 -12023.2 -36.3289 92.9253 -36.3289 -11988.3 46.1872 121.862 45.3921 -12967.3 GPRESSURE: 2466200 258.701 39.9668 241.824 -86.0623 477.984 46.2434 210.992 28.2695 -942.006 PRESSAVG: 2466200 500.068 -152.187 54.4653 -152.187 648.177 71.8321 70.0467 80.1351 -1137.01 GPRESSAVG: 2466200 508.625 -147.468 58.718 -149.966 631.541 66.551 68.2415 85.8564 -1132.76 ENERGY: 2466200 6442.1575 12179.3800 4992.8972 261.8688 -113223.2971 1151.3834 0.7106 0.0000 35036.1952 -53158.7043 306.9654 -88194.8996 -52973.3205 308.6291 -12326.2702 -68.4402 455194.4174 3.7459 2.4673 SMD 2466300 -18.1278 -4.81178 -19.1591 0 0 -43.7408 PRESSURE: 2466300 -12106.6 -145.096 46.3521 -145.096 -11393.8 263.708 63.9972 258.661 -13105.1 GPRESSURE: 2466300 150.114 -35.2264 171.179 120.925 460.555 109.734 31.2146 26.4953 -1014.59 PRESSAVG: 2466300 609.779 -133.999 33.158 -133.999 582.923 -18.7119 53.1587 -18.9464 -1138.81 GPRESSAVG: 2466300 605.915 -137.099 32.0863 -141.622 581.147 -10.6095 54.8521 -22.7263 -1133.24 ENERGY: 2466300 6413.2325 12153.3397 4943.3580 252.4265 -113187.3824 1059.0282 0.3753 0.0000 35233.2060 -53132.4162 308.6914 -88365.6223 -52946.6879 309.0349 -12201.8172 -134.6408 454639.5151 17.9645 17.9397 SMD 2466400 -18.2762 -5.21551 -19.1691 0 0 -40.6273 PRESSURE: 2466400 -12195.8 -259.74 -10.3803 -259.74 -10917.4 185.692 -12.2725 199.469 -13258.8 GPRESSURE: 2466400 394.642 -38.9394 -254.688 -103.536 1078.05 51.3196 -68.4996 194.772 -1194.41 PRESSAVG: 2466400 433.27 -139.01 -48.2069 -139.01 687.109 40.7441 -43.1975 48.8771 -1181.85 GPRESSAVG: 2466400 434.713 -136.449 -47.0773 -142.593 689.77 32.9904 -48.1477 53.7974 -1186.09 ENERGY: 2466400 6457.0574 12211.2829 4990.0472 252.0820 -113487.1847 1255.5279 0.8562 0.0000 35223.8091 -53096.5221 308.6091 -88320.3312 -52911.6295 308.5566 -12123.9941 92.7586 454599.5581 -20.4911 -20.5361 SMD 2466500 -18.3641 -5.56606 -19.3583 0 -0 24.7643 PRESSURE: 2466500 -12128.2 -322.407 152.081 -322.407 -11478.5 260.197 160.507 265.447 -13333.3 GPRESSURE: 2466500 549.923 -490.812 -43.3526 -200.134 700.582 13.1888 15.2172 196.248 -1138.59 PRESSAVG: 2466500 508.895 -193.371 18.4877 -193.371 727.622 108.446 20.0439 120.129 -1167.94 GPRESSAVG: 2466500 507.256 -195.968 15.149 -192.549 733.056 109.812 32.1126 120.542 -1170.54 ENERGY: 2466500 6419.5013 12253.8472 4948.6837 258.2069 -113138.3363 1010.6545 0.7820 0.0000 35150.9147 -53095.7460 307.9705 -88246.6606 -52909.9137 308.7638 -12313.3144 37.3064 454819.7168 22.8591 23.2587 SMD 2466600 -18.3963 -5.30625 -19.1291 0 0 -55.2094 PRESSURE: 2466600 -12267.5 -375.805 -219.385 -375.805 -11086.1 263.167 -207.039 262.573 -13081.6 GPRESSURE: 2466600 439.074 -141.246 -250.784 -215.444 959.912 413.898 -289.976 226.968 -939.175 PRESSAVG: 2466600 433.285 -157.696 -41.7898 -157.696 720.953 88.7267 -28.4752 92.8831 -1166.38 GPRESSAVG: 2466600 436.962 -148.233 -37.3644 -161.463 723.425 105.462 -39.3355 84.2282 -1161.05 ENERGY: 2466600 6380.8288 12287.7285 4981.3650 252.0356 -113220.7654 1043.4112 0.4092 0.0000 35263.1063 -53011.8808 308.9534 -88274.9871 -52828.4549 309.2308 -12145.1140 153.2703 454689.6474 -4.0472 -0.2211 SMD 2466700 -18.0317 -5.18276 -19.2508 0 0 -13.264 PRESSURE: 2466700 -11911.4 -37.596 427.264 -37.596 -11452.6 -227.122 435.283 -227.61 -12824.8 GPRESSURE: 2466700 509.529 -90.7815 321.679 -76.245 819.274 -94.2003 324.868 -124.138 -559.183 PRESSAVG: 2466700 392.315 -105.123 34.4663 -105.123 671.143 38.7036 44.8483 38.4044 -1151.03 GPRESSAVG: 2466700 392.098 -113.858 33.3074 -105.847 661.705 32.3065 41.8783 43.8873 -1150.45 ENERGY: 2466700 6454.2009 12245.9332 4945.6841 248.2472 -113259.1743 1185.5393 0.3816 0.0000 35230.3352 -52948.8527 308.6663 -88179.1879 -52772.1553 309.5225 -12062.8982 256.5400 455269.2845 -29.1902 -32.2166 SMD 2466800 -18.2954 -5.27831 -19.2914 0 -0 0.500808 PRESSURE: 2466800 -12261.9 -19.3297 -100.238 -19.3297 -12556.4 161.262 -98.3564 158.191 -13888.4 GPRESSURE: 2466800 119.764 25.0803 35.161 51.4152 -30.8324 17.7302 -33.3856 -5.79465 -1743.4 PRESSAVG: 2466800 506.635 -63.8893 -0.903634 -63.8893 704.802 -14.5124 2.71807 -15.2155 -1200.11 GPRESSAVG: 2466800 500.838 -63.6282 -3.08801 -63.3083 705.123 -13.1976 13.1767 -18.9443 -1199.34 ENERGY: 2466800 6543.2271 12257.8636 5005.9608 245.3168 -113209.7515 1077.4955 1.0391 0.0000 35176.6740 -52902.1746 308.1961 -88078.8486 -52713.1715 309.1170 -12902.2285 -551.4910 455739.4447 3.7755 2.2085 SMD 2466900 -18.3026 -5.54607 -19.5572 0 -0 92.4683 PRESSURE: 2466900 -11444.1 41.0569 -197.648 41.0569 -11168.2 359.639 -199.292 364.86 -13305.3 GPRESSURE: 2466900 664.152 204.709 -55.6513 90.6329 702.433 156.857 -35.2633 90.7205 -1297.42 PRESSAVG: 2466900 568.107 -46.0211 -15.7171 -46.0211 733.015 72.2092 -14.573 72.0354 -1293.63 GPRESSAVG: 2466900 563.86 -34.1333 -22.401 -41.8709 731.908 73.169 -4.37964 68.0564 -1302.03 ENERGY: 2466900 6357.8004 12250.5128 4940.3476 253.4105 -113438.5828 1377.8343 0.4757 0.0000 35372.8542 -52885.3474 309.9149 -88258.2015 -52699.3263 309.6879 -11972.5208 23.0566 455504.8555 2.4975 -2.0867 SMD 2467000 -18.148 -5.28883 -19.1799 0 0 -38.9522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2467000 -12179.1 -481.341 -26.9013 -481.341 -11048 177.258 -21.901 185.078 -12772.7 GPRESSURE: 2467000 313.242 -281.65 83.3947 -252.022 711.166 116.426 213.463 372.934 -829.527 PRESSAVG: 2467000 504.048 -191.369 -83.7889 -191.369 750.747 52.1627 -81.7274 59.3018 -1244.72 GPRESSAVG: 2467000 509.844 -202.252 -75.5305 -181.235 750.662 58.0319 -84.5359 64.1855 -1243.27 TIMING: 2467000 CPU: 27702.1, 0.0228078/step Wall: 27702.1, 0.0228078/step, 30.3597 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2467000 6409.7535 12310.4583 4981.0456 266.3674 -113361.7433 1247.9935 0.7465 0.0000 35293.7379 -52851.6406 309.2218 -88145.3785 -52666.5134 310.3090 -11999.9555 64.9603 455336.9772 3.3585 5.7444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2467000 WRITING COORDINATES TO DCD FILE AT STEP 2467000 WRITING COORDINATES TO RESTART FILE AT STEP 2467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2467000 FINISHED WRITING RESTART VELOCITIES SMD 2467100 -18.4041 -5.58848 -19.1118 0 0 -62.9632 PRESSURE: 2467100 -11873.1 215.057 305.751 215.057 -11370.5 -5.35793 310.606 6.74047 -13344.6 GPRESSURE: 2467100 424.393 1.10535 309.109 -44.8528 626.388 -40.9661 142.042 15.1006 -1221.52 PRESSAVG: 2467100 510.503 -199.4 102.934 -199.4 699.903 100.002 106.398 111.534 -1219.43 GPRESSAVG: 2467100 516.873 -192.096 108.681 -212.533 709.289 92.1337 90.9935 118.106 -1218.56 ENERGY: 2467100 6515.3915 12273.3540 4968.5749 285.0639 -113246.6513 1185.8385 0.6603 0.0000 35205.2255 -52812.5427 308.4463 -88017.7682 -52627.6842 309.1551 -12196.0351 -56.9148 455731.2109 -3.0085 2.5325 SMD 2467200 -18.4785 -5.45868 -19.0757 0 0 -75.8445 PRESSURE: 2467200 -11990.8 -424.638 299.997 -424.638 -11514.3 110.629 309.264 121.731 -13211.2 GPRESSURE: 2467200 587.585 -271.233 200.043 -431.168 906.333 -74.7254 340.119 -9.36802 -1209.53 PRESSAVG: 2467200 548.096 -110.446 -38.5394 -110.446 739.181 121.506 -30.2796 131.871 -1183.62 GPRESSAVG: 2467200 539.736 -119.031 -45.2193 -109.266 742.417 105.603 -21.0677 135.819 -1179.96 ENERGY: 2467200 6423.1235 12237.4227 5021.3540 252.1059 -113380.8874 1142.8596 0.6552 0.0000 35445.4237 -52857.9429 310.5508 -88303.3666 -52673.6421 309.9592 -12238.7977 94.7961 455342.3988 34.5531 34.0646 LDB: ============= START OF LOAD BALANCING ============== 27714.2 LDB: ============== END OF LOAD BALANCING =============== 27714.2 SMD 2467300 -18.5437 -5.56707 -18.9974 0 0 -103.397 PRESSURE: 2467300 -12213.2 47.8789 217.005 47.8789 -11910.3 235.764 216.895 247.951 -13475.5 GPRESSURE: 2467300 302.343 59.2421 146.181 34.7457 127.266 215.195 -5.74395 292.449 -1310.72 PRESSAVG: 2467300 559.865 -92.0521 49.8626 -92.0521 635.109 104.206 53.2971 115.727 -1191.58 GPRESSAVG: 2467300 561.831 -92.7823 53.6951 -87.4111 631.441 122.894 41.614 107.436 -1184.37 ENERGY: 2467300 6411.6420 12395.1493 4956.3783 266.1546 -113087.8621 958.6917 0.8326 0.0000 35187.1005 -52911.9132 308.2875 -88099.0137 -52727.5719 310.4514 -12532.9837 -293.7036 454690.5670 1.1317 2.9680 LDB: ============= START OF LOAD BALANCING ============== 27716.5 LDB: TIME 27716.5 LOAD: AVG 1.50901 MAX 1.54402 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22931 LDB: TIME 27716.5 LOAD: AVG 1.50901 MAX 1.54402 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22931 LDB: ============== END OF LOAD BALANCING =============== 27716.5 SMD 2467400 -18.4255 -5.48531 -18.4558 0 0 -291.865 PRESSURE: 2467400 -11411.8 28.4581 417.162 28.4581 -11237.4 61.6829 430.436 71.8192 -13417.2 GPRESSURE: 2467400 895.491 -90.8527 385.478 60.5759 805.438 99.5717 410.582 102.792 -1065.98 PRESSAVG: 2467400 653.087 -85.8912 90.1094 -85.8912 649.868 120.785 104.252 126.611 -1136.43 GPRESSAVG: 2467400 647.216 -88.9827 84.275 -83.6866 652.628 120.742 111.334 127.851 -1140.17 ENERGY: 2467400 6299.1943 12277.7117 4928.0046 240.6232 -113178.4903 1147.9088 0.6974 0.0000 35279.6831 -53004.6673 309.0986 -88284.3503 -52813.3007 309.8251 -12022.1113 211.6483 453912.6712 55.5092 53.2242 SMD 2467500 -18.4158 -5.90492 -18.3508 0 0 -328.715 PRESSURE: 2467500 -11550.2 -296.806 -24.0773 -296.806 -11328.4 225.954 -2.58009 233.114 -13122.6 GPRESSURE: 2467500 655.32 -279.625 221.93 -99.1825 721.056 -230.072 210.964 -79.3135 -962.357 PRESSAVG: 2467500 489.688 -190.254 60.7543 -190.254 621.931 138.383 80.2828 148.477 -1107.17 GPRESSAVG: 2467500 492.426 -190.486 64.9269 -186.424 619.603 132.99 83.41 151.403 -1119.89 ENERGY: 2467500 6369.0722 12317.3133 4998.4396 259.7051 -113404.3484 1237.2463 0.8917 0.0000 35248.2341 -52973.4462 308.8231 -88221.6802 -52784.5585 309.1282 -12000.3988 138.0064 454076.1377 1.4840 -2.6204 SMD 2467600 -18.0197 -5.43087 -18.6035 0 0 -241.249 PRESSURE: 2467600 -11630 52.9445 -332.597 52.9445 -11914 481.627 -316.349 494.991 -13369.2 GPRESSURE: 2467600 575.875 89.3265 -233.536 56.7423 543.711 163.397 -97.6466 168.954 -1111.15 PRESSAVG: 2467600 739.964 -47.963 -82.8665 -47.963 600.916 -16.0863 -65.0559 -4.22198 -1317.79 GPRESSAVG: 2467600 736.165 -46.7659 -76.2537 -55.211 597.783 -16.3555 -62.2764 -12.3551 -1306.98 ENERGY: 2467600 6303.6561 12316.2031 5024.6127 240.9720 -113234.1902 1087.5972 1.4192 0.0000 35386.9653 -52872.7645 310.0386 -88259.7298 -52681.4728 310.1525 -12304.3679 2.8136 453972.9142 7.6956 8.9879 SMD 2467700 -18.5043 -5.35169 -18.7159 0 0 -202.575 PRESSURE: 2467700 -11621.6 -83.3506 225.12 -83.3506 -11417.5 545.103 248.14 539.192 -12859.3 GPRESSURE: 2467700 710.799 41.7342 238.763 -193.194 752.34 80.6277 317.785 402.424 -1051.2 PRESSAVG: 2467700 561.752 -16.4461 -23.6612 -16.4461 654.845 68.4799 -13.716 76.2735 -1130.64 GPRESSAVG: 2467700 569.604 -7.15993 -27.5036 -19.4921 662.968 69.4279 -21.6593 84.5754 -1132.98 ENERGY: 2467700 6381.4535 12308.8173 5028.2918 264.9858 -113294.4335 1094.8286 0.8517 0.0000 35290.1103 -52925.0944 309.1900 -88215.2047 -52733.0135 310.0122 -11966.1163 137.3126 453488.6770 28.6510 33.1973 SMD 2467800 -18.4292 -5.47087 -18.7916 0 0 -176.605 PRESSURE: 2467800 -11468 -203.794 -201.196 -203.794 -11387.6 -79.5633 -188.627 -91.9511 -13044.3 GPRESSURE: 2467800 765.366 42.262 35.7797 -35.4004 950.379 -118.831 145.427 -274.529 -973.055 PRESSAVG: 2467800 502.651 -127.772 -92.5141 -127.772 668.558 97.8696 -78.971 92.6858 -1110.15 GPRESSAVG: 2467800 502.133 -130.7 -100.766 -121.961 654.344 94.6792 -80.2843 94.4323 -1107.94 ENERGY: 2467800 6299.5953 12178.0872 4988.0019 261.6587 -113351.6004 1334.2496 0.8415 0.0000 35233.5132 -53055.6529 308.6941 -88289.1661 -52868.0229 309.1309 -11966.6311 247.5632 453041.9403 20.3534 16.1788 SMD 2467900 -18.3816 -5.55753 -19.112 0 0 -65.6441 PRESSURE: 2467900 -11887.7 -236.856 119.873 -236.856 -12019 22.6733 133.108 19.5438 -13814.7 GPRESSURE: 2467900 469.636 90.6683 -53.9763 -93.5142 572.696 -64.5161 137.481 -23.7954 -1559.35 PRESSAVG: 2467900 684.805 -44.2604 71.0355 -44.2604 640.167 102.744 83.1221 96.2003 -1220.64 GPRESSAVG: 2467900 685.057 -44.8447 80.4653 -51.541 649.344 110.077 85.0949 87.4405 -1218.53 ENERGY: 2467900 6372.1602 12184.1368 5006.5176 243.2114 -113450.9092 1173.0636 0.7882 0.0000 35334.9102 -53136.1212 309.5825 -88471.0313 -52947.0131 309.8005 -12573.7815 -172.3389 453662.2804 34.7779 38.6249 SMD 2468000 -18.3257 -5.65871 -19.474 0 -0 59.7652 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2468000 -10817 -412.32 376.874 -412.32 -11920.5 -380.322 383.737 -376.557 -13389.2 GPRESSURE: 2468000 1375.19 -244.235 278.196 -363.835 451.429 -179.718 186.866 15.2001 -1162.2 PRESSAVG: 2468000 581.41 -37.535 8.88604 -37.535 624.973 -17.7023 19.2651 -20.4208 -1206.79 GPRESSAVG: 2468000 583.841 -36.6407 5.0551 -41.2204 622.649 -19.1575 13.9019 -20.4424 -1203.08 TIMING: 2468000 CPU: 27724.9, 0.0228478/step Wall: 27724.9, 0.0228478/step, 30.4066 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2468000 6348.5480 12119.2660 5027.2013 246.2291 -113580.3824 1440.4753 1.0472 0.0000 35358.4852 -53039.1303 309.7891 -88397.6155 -52851.7794 309.7568 -12042.2017 221.4729 454403.4421 -0.1361 1.1377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2468000 WRITING COORDINATES TO DCD FILE AT STEP 2468000 WRITING COORDINATES TO RESTART FILE AT STEP 2468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2468000 FINISHED WRITING RESTART VELOCITIES SMD 2468100 -17.8744 -6.12393 -19.5492 0 -0 85.5225 PRESSURE: 2468100 -12233.3 -327.359 47.9227 -327.359 -12038.7 -23.176 52.207 -12.4 -13895 GPRESSURE: 2468100 368.938 -163.485 144.499 -318.223 380.563 12.3326 20.3219 147.49 -1655.86 PRESSAVG: 2468100 608.497 -99.5229 17.0625 -99.5229 508.362 12.8147 23.3142 20.4537 -1150.31 GPRESSAVG: 2468100 606.57 -105.287 22.0567 -100.406 505.395 13.4706 30.6824 34.3911 -1159.94 ENERGY: 2468100 6434.6475 12166.7555 4982.0798 248.6188 -113364.3152 1058.1229 1.0800 0.0000 35440.5218 -53032.4889 310.5078 -88473.0107 -52846.9428 309.1168 -12722.3420 -302.1212 454005.4346 -11.1488 -15.9929 SMD 2468200 -17.3554 -6.39885 -19.3985 0 -0 32.8135 PRESSURE: 2468200 -12143.5 -257.481 171.36 -257.481 -11562.3 51.2118 173.978 59.88 -13004.2 GPRESSURE: 2468200 452.591 42.5665 51.1982 -20.3349 796.305 18.9922 40.3251 -187.385 -1006.37 PRESSAVG: 2468200 527.641 -44.5953 97.1714 -44.5953 618.713 58.4828 105.664 68.5525 -1072.02 GPRESSAVG: 2468200 527.701 -45.7107 95.2141 -37.3638 618.735 49.3571 102.222 56.9979 -1077.29 ENERGY: 2468200 6444.9339 12223.8378 4966.9575 250.8014 -113469.9504 1084.3284 0.2826 0.0000 35550.7091 -52948.0997 311.4732 -88498.8089 -52752.6005 309.6878 -12236.6591 80.8428 454833.3318 24.7765 23.0487 SMD 2468300 -16.7533 -6.63927 -19.8162 0 -0 177.575 PRESSURE: 2468300 -11403.8 -402.498 42.2921 -402.498 -11489.1 -23.1504 41.9861 -11.9919 -12863.6 GPRESSURE: 2468300 745.841 -122.769 -238.016 -307.958 681.268 5.06509 -131.975 105.701 -1265.38 PRESSAVG: 2468300 571.706 -219.747 44.1715 -219.747 565.308 33.7131 44.1127 42.6608 -1188.76 GPRESSAVG: 2468300 567.116 -212.685 38.9464 -212.48 569.093 42.724 39.8752 36.9933 -1182.19 ENERGY: 2468300 6367.5276 12208.3707 5038.2838 243.1143 -113444.7772 1206.6064 0.4198 0.0000 35416.5106 -52963.9441 310.2974 -88380.4547 -52769.3800 310.7256 -11918.8040 53.9101 454384.2895 -17.2479 -15.3270 SMD 2468400 -16.3514 -6.77807 -19.5625 0 -0 89.106 PRESSURE: 2468400 -11395 -364.923 -159.381 -364.923 -11426 569.661 -156.049 593.211 -12657.5 GPRESSURE: 2468400 747.324 -163.56 -162.479 22.2743 959.394 254.567 -60.4605 408.267 -973.156 PRESSAVG: 2468400 610.864 -213.555 -13.4977 -213.555 638.946 91.0796 -12.9158 110.443 -1316.2 GPRESSAVG: 2468400 610.46 -213.824 -6.515 -222.734 641.889 87.6217 -3.70809 110.277 -1314.26 ENERGY: 2468400 6391.0733 12358.4461 4938.2387 248.5278 -113704.7144 1304.7130 1.5677 0.0000 35366.7161 -53095.4318 309.8612 -88462.1479 -52906.8051 309.7891 -11826.1880 244.5203 454955.0299 -22.1316 -20.6382 SMD 2468500 -16.4829 -6.31311 -19.2481 0 0 -20.4768 PRESSURE: 2468500 -11986.7 11.7348 248.492 11.7348 -11907.6 312.053 248.459 337.542 -13885.1 GPRESSURE: 2468500 12.0572 40.5611 223.87 -134.195 291.931 -80.922 103.128 82.9861 -1730.38 PRESSAVG: 2468500 580.489 -109.993 56.9983 -109.993 552.188 105.716 60.3923 130.496 -1224.59 GPRESSAVG: 2468500 589.923 -120.197 58.5247 -101.884 551.844 109.222 61.4289 131.642 -1229.15 ENERGY: 2468500 6372.6959 12327.6971 5011.6264 257.9801 -113230.3356 799.9988 1.5584 0.0000 35360.5547 -53098.2241 309.8072 -88458.7789 -52906.3500 309.8199 -12593.1287 -475.4655 456293.3798 -30.6369 -29.1285 SMD 2468600 -16.496 -6.41729 -19.7456 0 -0 152.032 PRESSURE: 2468600 -11625.7 -27.5103 196.258 -27.5103 -11817 -175.599 192.684 -153.851 -13383.9 GPRESSURE: 2468600 531.359 -223.484 64.71 -276.032 670.077 -276.102 219.249 -145.465 -1369.18 PRESSAVG: 2468600 641.818 -98.6709 86.6013 -98.6709 619.995 23.3042 85.8068 45.3738 -1226.89 GPRESSAVG: 2468600 634.741 -97.2722 81.3847 -105.347 620.854 22.8622 83.8117 48.8247 -1229.3 ENERGY: 2468600 6391.4190 12346.6763 5030.3745 248.3497 -113968.4942 1308.0313 1.4427 0.0000 35438.8442 -53203.3565 310.4931 -88642.2007 -53015.7795 309.9391 -12275.5609 -55.9144 455425.7820 11.6417 8.7659 SMD 2468700 -16.3717 -6.31312 -19.6784 0 -0 128.338 PRESSURE: 2468700 -12021.9 -6.7744 292.808 -6.7744 -11709.2 -116.757 292.328 -100.05 -13499.8 GPRESSURE: 2468700 318.496 -116.852 92.1467 -119.51 621.442 -159.558 60.6929 -212.863 -1319.13 PRESSAVG: 2468700 537.499 -121.491 42.5249 -121.491 627.476 16.3423 37.4206 34.4449 -1175.31 GPRESSAVG: 2468700 541.791 -115.802 38.079 -113.436 629.451 7.92501 31.1894 40.1948 -1173.2 ENERGY: 2468700 6524.1095 12230.4522 5017.5548 232.4688 -113694.0796 1292.6648 1.1413 0.0000 35162.5712 -53233.1170 308.0726 -88395.6882 -53044.6104 309.0566 -12410.2751 -126.3965 455350.5465 -3.4465 -0.6526 SMD 2468800 -16.343 -6.51135 -19.6475 0 -0 117.256 PRESSURE: 2468800 -11962.5 -203.228 204.383 -203.228 -12135.9 -140.904 210.197 -117.895 -13519.2 GPRESSURE: 2468800 399.922 -398.748 -62.9414 -252.451 298.763 -107.487 -49.0373 -109.526 -1304.83 PRESSAVG: 2468800 565.961 -77.7804 131.114 -77.7804 521.636 -1.71618 133.426 20.7367 -1207.71 GPRESSAVG: 2468800 572.333 -74.5866 134.081 -81.9039 522.281 6.56354 135.079 15.8955 -1209.9 ENERGY: 2468800 6435.7217 12281.5777 5014.3651 245.6061 -113559.1472 1213.3504 1.3844 0.0000 35208.8265 -53158.3153 308.4778 -88367.1419 -52972.9723 308.7748 -12539.1774 -202.0483 456250.0786 -40.0372 -38.4275 SMD 2468900 -16.4025 -6.65113 -19.8169 0 -0 175.752 PRESSURE: 2468900 -11600.8 342.715 -69.5807 342.715 -11398.3 -29.6546 -71.463 -4.09896 -13392.5 GPRESSURE: 2468900 713.022 120.375 -61.724 -2.58977 675.568 -26.5205 -118.112 -76.2021 -1381.15 PRESSAVG: 2468900 641.584 -79.9808 140.925 -79.9808 627.456 2.45498 145.672 29.3963 -1279.72 GPRESSAVG: 2468900 629.99 -89.623 137.464 -77.17 620.034 7.05637 155.069 23.1093 -1275.68 ENERGY: 2468900 6325.8844 12328.7440 4982.4838 251.4176 -113788.5556 1402.5907 1.2437 0.0000 35406.1605 -53090.0309 310.2068 -88496.1914 -52898.2221 308.9213 -12130.5370 2.4803 455689.2178 -3.5598 -8.5505 SMD 2469000 -16.2034 -6.66761 -20.0732 0 -0 264.43 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2469000 -11444.2 2.97739 178.453 2.97739 -11799.6 -149.209 173.21 -136.81 -12661.3 GPRESSURE: 2469000 880.502 -148.574 140.983 -71.9098 667.558 -196.126 178.697 -152.53 -736.409 PRESSAVG: 2469000 645.931 -51.0899 112.028 -51.0899 530.738 -30.4997 107.087 -10.9691 -1145.2 GPRESSAVG: 2469000 650.417 -50.0748 110.532 -56.6362 539.389 -42.7058 109.08 1.6833 -1152.08 TIMING: 2469000 CPU: 27747.8, 0.0229305/step Wall: 27747.8, 0.0229305/step, 30.5103 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2469000 6333.9394 12200.3416 5021.4288 243.4231 -113579.2588 1258.7495 0.5851 0.0000 35399.8841 -53120.9071 310.1518 -88520.7913 -52928.5363 309.1461 -11968.3835 270.5504 454754.0275 10.4886 12.5739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2469000 WRITING COORDINATES TO DCD FILE AT STEP 2469000 WRITING COORDINATES TO RESTART FILE AT STEP 2469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2469000 FINISHED WRITING RESTART VELOCITIES SMD 2469100 -16.4692 -6.64085 -19.6674 0 -0 123.115 PRESSURE: 2469100 -11508.1 -74.3567 401.422 -74.3567 -11914 170.78 401.377 178.479 -13804.6 GPRESSURE: 2469100 668.443 49.411 295.433 -73.4856 528.031 128.499 322.729 -114.147 -1627 PRESSAVG: 2469100 647.407 -49.5654 113.485 -49.5654 610.862 -53.9007 111.627 -43.4209 -1237.82 GPRESSAVG: 2469100 658.659 -41.5977 115.483 -55.9016 605.125 -50.0424 104.791 -52.3951 -1229.04 ENERGY: 2469100 6460.3646 12271.2146 5035.2349 253.5512 -113523.2924 1098.8633 0.4189 0.0000 35271.3877 -53132.2574 309.0260 -88403.6450 -52943.3270 308.9523 -12408.9026 -143.5087 455677.7157 6.8171 11.5801 SMD 2469200 -16.6792 -6.37177 -19.2955 0 0 -6.43943 PRESSURE: 2469200 -12066.7 -255.71 -308.907 -255.71 -12097.7 14.8228 -303.698 21.5618 -13395.2 GPRESSURE: 2469200 69.3621 -400.304 111.378 -236.205 348.729 -35.4071 -27.0092 -130.398 -1497.19 PRESSAVG: 2469200 569.449 -19.4195 30.4864 -19.4195 627.381 -18.0525 32.7701 -15.895 -1097.89 GPRESSAVG: 2469200 554.84 -39.5953 34.2264 -21.451 634.419 -16.3902 32.6971 -22.8434 -1101.4 ENERGY: 2469200 6460.3196 12351.9556 5018.9969 246.3045 -113429.7939 1107.0037 0.7567 0.0000 35173.5399 -53070.9172 308.1687 -88244.4570 -52886.0380 309.1143 -12519.8691 -359.6989 455489.0209 32.9797 29.2866 SMD 2469300 -16.6881 -6.55748 -19.2573 0 0 -20.0595 PRESSURE: 2469300 -11742.2 -109.916 -151.5 -109.916 -12195.4 209.909 -140.179 214.689 -13275.5 GPRESSURE: 2469300 633.548 45.9329 8.82775 -71.062 9.31077 101.53 67.992 224.532 -1193.64 PRESSAVG: 2469300 668.55 -18.5576 99.3227 -18.5576 506.895 -1.43887 106.669 4.14773 -1167.64 GPRESSAVG: 2469300 675.834 -15.3899 95.1708 -4.73388 494.165 -5.67564 106.614 13.9959 -1169.26 ENERGY: 2469300 6513.0167 12202.4614 4972.5948 233.4695 -112948.5014 771.7594 0.6782 0.0000 35205.4616 -53049.0598 308.4484 -88254.5214 -52868.0292 309.2663 -12404.3591 -183.5946 456157.5677 2.6031 0.2455 SMD 2469400 -16.4462 -6.43921 -19.5166 0 -0 69.6954 PRESSURE: 2469400 -11608.8 44.7071 -131.56 44.7071 -11674.7 131.723 -130.15 140.608 -12600.9 GPRESSURE: 2469400 826.814 87.5753 -15.1795 114.29 831.942 74.5091 -9.21746 7.41205 -536.745 PRESSAVG: 2469400 661.012 -19.353 -9.21019 -19.353 441.974 30.7674 0.249735 35.0436 -1083.85 GPRESSAVG: 2469400 652.089 -8.02448 3.04092 -25.2718 445.695 28.0312 3.37456 47.0936 -1081.5 ENERGY: 2469400 6315.4709 12280.4504 5013.0961 244.1390 -113670.6865 1379.8874 0.3423 0.0000 35385.9429 -53051.3575 310.0296 -88437.3004 -52864.9103 309.2304 -11961.4770 374.0038 454796.6343 6.3803 5.4269 SMD 2469500 -16.6899 -6.63816 -19.9273 0 -0 212.003 PRESSURE: 2469500 -12183.4 41.5659 249.096 41.5659 -12153.4 144.97 252.242 159.752 -13786.2 GPRESSURE: 2469500 231.948 32.3236 196.516 -123.985 236.103 128.737 108.145 182.965 -1300.34 PRESSAVG: 2469500 568.078 -20.013 13.6813 -20.013 652.872 93.7454 14.8118 105.237 -1197.95 GPRESSAVG: 2469500 569.994 -20.9524 1.57967 -17.8506 653.702 102.849 21.9589 92.2793 -1196 ENERGY: 2469500 6498.4689 12270.9748 4997.4203 239.7741 -113411.7179 1086.3514 0.9444 0.0000 35253.5896 -53064.1943 308.8700 -88317.7839 -52880.0055 308.9647 -12707.6583 -277.4300 455778.3028 7.6665 9.2319 SMD 2469600 -16.8276 -6.56526 -19.5923 0 -0 95.3046 PRESSURE: 2469600 -11434 -231.202 200.352 -231.202 -11884.1 -314.736 205.285 -303.501 -13659.9 GPRESSURE: 2469600 831.032 -316.193 12.8477 -150.864 313.835 -55.3366 150.628 -139.578 -1328.41 PRESSAVG: 2469600 682.528 -4.71274 91.8864 -4.71274 644.299 63.0191 95.709 75.1831 -1313.85 GPRESSAVG: 2469600 685.365 -7.93753 89.4928 -3.51967 634.589 60.9653 87.8998 79.6657 -1312.06 ENERGY: 2469600 6407.2349 12346.5721 5011.9137 253.2162 -113391.2910 1187.5421 1.8622 0.0000 35179.7935 -53003.1563 308.2235 -88182.9498 -52813.5153 309.1268 -12326.0307 -61.1806 456140.3800 4.3258 2.6322 SMD 2469700 -16.6325 -6.49804 -18.8863 0 0 -150.31 PRESSURE: 2469700 -11470.5 -35.2766 53.2889 -35.2766 -11395.7 -154.676 53.5585 -148.297 -13655.8 GPRESSURE: 2469700 442.275 -133.237 48.2064 96.9921 830.777 -92.4166 -135.22 16.3732 -1561.46 PRESSAVG: 2469700 664.229 -24.2362 47.5763 -24.2362 624.909 -48.1409 49.6156 -39.5628 -1233.19 GPRESSAVG: 2469700 659.351 -30.2123 59.0878 -28.007 630.73 -50.7199 46.1653 -32.7061 -1234.07 ENERGY: 2469700 6441.3159 12290.3752 5032.5424 255.3320 -113757.6098 1358.9669 0.7546 0.0000 35310.8925 -53067.4303 309.3721 -88378.3228 -52883.2824 308.4882 -12174.0260 -96.1348 454576.9973 18.6490 18.6705 SMD 2469800 -16.3375 -6.66128 -18.8584 0 0 -160.356 PRESSURE: 2469800 -11245.1 -133.241 -25.2363 -133.241 -11475.6 -2.76617 -21.96 7.57388 -12506.9 GPRESSURE: 2469800 988.703 28.3905 37.3763 25.8005 934.552 101.362 -118.385 -115.002 -625.85 PRESSAVG: 2469800 642.312 -44.5487 10.577 -44.5487 578.142 -46.2386 14.0612 -38.4248 -1196.9 GPRESSAVG: 2469800 637.034 -36.9039 2.90268 -45.4026 577.867 -49.168 20.1173 -40.6833 -1199.73 ENERGY: 2469800 6380.9580 12254.6823 5002.6073 236.4714 -113706.1235 1486.1447 1.2498 0.0000 35314.5331 -53029.4768 309.4040 -88344.0099 -52841.3508 309.4296 -11742.5318 432.4684 453793.9340 7.8505 5.0573 SMD 2469900 -16.7977 -6.71636 -19.3666 0 -0 15.8433 PRESSURE: 2469900 -11346.8 -102.154 322.825 -102.154 -11701.7 -324.89 328.407 -319.499 -13163.9 GPRESSURE: 2469900 869.309 -212.893 196.71 -83.6794 336.754 -347.642 114.572 -250.612 -1117.88 PRESSAVG: 2469900 625.239 19.7564 12.5893 19.7564 498.062 -30.7063 14.0023 -21.9406 -1151.11 GPRESSAVG: 2469900 637.248 17.0834 16.8556 14.2252 498.387 -21.2032 12.8375 -26.5482 -1151.18 ENERGY: 2469900 6341.4828 12319.5060 5015.3034 231.4826 -113087.2648 939.6148 1.2622 0.0000 35215.2911 -53023.3219 308.5345 -88238.6130 -52834.5779 308.8780 -12070.8239 29.3945 456117.0931 -9.2686 -5.1821 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2470000 -17.1295 -6.46934 -19.2854 0 0 -12.7096 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2470000 -11640.3 195.433 264.794 195.433 -11023.1 -75.1195 273.64 -60.528 -13279.7 GPRESSURE: 2470000 609.889 94.4697 295.796 280.148 861.541 -186.683 281.249 -15.1291 -1221.36 PRESSAVG: 2470000 652.394 -32.8348 203.06 -32.8348 501.56 -6.79213 208.885 2.11011 -1261.27 GPRESSAVG: 2470000 658.28 -34.5887 193.62 -25.7752 503.299 -1.6385 201.579 5.39803 -1260.92 TIMING: 2470000 CPU: 27770.8, 0.022919/step Wall: 27770.8, 0.022919/step, 30.4886 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470000 6397.3136 12286.2421 5038.1088 241.0410 -113344.0816 1315.6027 0.8332 0.0000 35080.5317 -52984.4084 307.3538 -88064.9402 -52798.5936 309.0465 -11981.0549 83.3556 455688.3618 -35.7724 -33.1127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2470000 WRITING COORDINATES TO DCD FILE AT STEP 2470000 WRITING COORDINATES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART VELOCITIES SMD 2470100 -17.2822 -6.55665 -19.323 0 -0 0.0102503 PRESSURE: 2470100 -11207.1 308.719 161.692 308.719 -11150.1 116.22 167.879 134.684 -13308.6 GPRESSURE: 2470100 876.197 132.684 107.049 106.404 863.667 128.506 416.814 60.6883 -972.416 PRESSAVG: 2470100 733.454 6.90733 164.47 6.90733 550.691 14.9063 168.812 32.1062 -1225.14 GPRESSAVG: 2470100 728.711 -0.13409 157.139 5.96278 554.676 2.26173 179.45 32.9584 -1221.79 ENERGY: 2470100 6398.1919 12238.0999 5021.1684 227.9393 -113405.4756 1381.2212 1.0197 0.0000 35205.7453 -52932.0899 308.4508 -88137.8352 -52751.4066 308.7722 -11888.5798 255.8159 455628.0222 19.6681 20.5309 SMD 2470200 -17.0209 -6.41356 -19.7619 0 -0 152.114 PRESSURE: 2470200 -12213.7 297.009 167.822 297.009 -12058.7 7.26571 165.808 26.8765 -13487.7 GPRESSURE: 2470200 303.772 54.8085 -2.99551 128.457 490.628 -46.3433 62.8398 36.7124 -1311.07 PRESSAVG: 2470200 713.037 4.371 136.611 4.371 490.554 113.39 137 133.021 -1207.4 GPRESSAVG: 2470200 711.634 0.252761 146.241 9.2099 496.066 122.186 134.67 128.414 -1213.61 ENERGY: 2470200 6311.0074 12272.7405 4971.8218 251.6488 -113508.3690 1149.2261 1.2198 0.0000 35560.0112 -52990.6934 311.5547 -88550.7046 -52795.6117 309.6774 -12586.6730 -172.2234 455510.5627 -1.2702 -1.9713 SMD 2470300 -16.4858 -6.53323 -19.4749 0 -0 52.0639 PRESSURE: 2470300 -11956.6 -127.226 450.683 -127.226 -11548.8 177.441 453.456 194.049 -13405.2 GPRESSURE: 2470300 469.253 -62.4087 327.488 11.6146 916.248 55.9605 243.495 109.369 -1199.08 PRESSAVG: 2470300 692.407 54.8275 79.3895 54.8275 578.404 -2.81917 80.2384 13.8699 -1264.3 GPRESSAVG: 2470300 694.202 67.2026 87.2961 55.5328 572.117 -0.238475 77.6905 19.3422 -1255.44 ENERGY: 2470300 6407.0267 12454.5344 5046.5096 247.2989 -113215.4391 1100.8281 1.3580 0.0000 34973.2742 -52984.6092 306.4141 -87957.8835 -52799.2643 309.1236 -12303.5560 62.1408 456419.0882 2.1702 3.6257 SMD 2470400 -16.9792 -6.81778 -19.5344 0 -0 72.3934 PRESSURE: 2470400 -12533.8 8.64394 328.503 8.64394 -12337.6 -8.07541 336.746 5.93423 -13914.1 GPRESSURE: 2470400 -249.688 113.75 172.453 -88.0977 96.9676 -40.987 249.044 83.649 -1842.43 PRESSAVG: 2470400 592.267 -52.9246 135.921 -52.9246 583.666 100.966 138.845 117.049 -1065.75 GPRESSAVG: 2470400 582.903 -58.8697 126.885 -57.8124 581.717 98.3874 135.378 111.893 -1068.26 ENERGY: 2470400 6410.0290 12385.1943 5014.9040 239.5990 -113086.8823 960.0370 1.2037 0.0000 35168.9000 -52907.0153 308.1280 -88075.9153 -52724.1172 309.3360 -12928.4837 -665.0513 457264.4451 36.7269 32.1215 SMD 2470500 -17.3344 -6.42903 -19.2066 0 0 -41.8231 PRESSURE: 2470500 -11965.8 -215.153 82.3161 -215.153 -11676.9 -29.621 95.9872 -17.0974 -13041.9 GPRESSURE: 2470500 588.034 5.84782 -10.1353 -70.0192 655.494 20.281 -50.4518 -63.378 -1131.78 PRESSAVG: 2470500 601.992 -105.517 53.5487 -105.517 533.62 92.4901 63.243 107.124 -1172.86 GPRESSAVG: 2470500 598.367 -91.596 57.2255 -111.066 532.679 87.3561 60.1655 102.809 -1177.57 ENERGY: 2470500 6450.1577 12324.8953 4978.9208 251.3845 -113344.3748 1141.7477 1.4371 0.0000 35195.6783 -53000.1534 308.3626 -88195.8317 -52815.8076 309.1566 -12228.2097 37.2484 456218.4302 -12.4168 -15.5089 SMD 2470600 -17.0162 -6.46008 -18.9918 0 0 -116.779 PRESSURE: 2470600 -11044.9 -308.416 206.912 -308.416 -11363.7 -120.664 212.633 -108.783 -12889.1 GPRESSURE: 2470600 1251.83 -378.098 223.6 -166.053 848.378 0.997077 230.603 -20.7723 -1026.06 PRESSAVG: 2470600 610.04 17.256 109.427 17.256 544.897 -31.0443 119.688 -21.2091 -1257.61 GPRESSAVG: 2470600 621.038 24.4136 109.142 26.6315 545.537 -33.2116 119.362 -18.3215 -1268.48 ENERGY: 2470600 6469.1852 12186.9043 4998.1755 244.9409 -113337.4788 1349.1698 0.9810 0.0000 35018.0078 -53070.1143 306.8060 -88088.1221 -52889.4160 308.3521 -11765.8571 358.0483 455287.7856 -34.2247 -33.9668 SMD 2470700 -16.8817 -6.64628 -19.1814 0 0 -51.2622 PRESSURE: 2470700 -11754 87.5182 264.921 87.5182 -11799.9 133.631 267.576 138.987 -13733.6 GPRESSURE: 2470700 204.081 -14.848 89.9672 78.6334 561.026 -109.483 143.761 133.15 -1681.91 PRESSAVG: 2470700 759.92 45.0719 170.058 45.0719 554.329 -64.1714 172.006 -60.447 -1266.78 GPRESSAVG: 2470700 754.587 33.4302 164.833 39.9159 552.27 -59.8478 176.613 -59.5861 -1257.45 ENERGY: 2470700 6454.3589 12302.9341 5020.8134 249.4760 -113188.4323 1072.2336 0.3773 0.0000 34953.4751 -53134.7640 306.2406 -88088.2391 -52947.7234 308.0091 -12429.1658 -305.6015 455802.8404 15.8222 16.4691 SMD 2470800 -16.5585 -6.50197 -19.335 0 -0 1.72206 PRESSURE: 2470800 -11157.5 -232.88 542.367 -232.88 -11358.9 -74.6041 547.583 -55.0916 -13143.5 GPRESSURE: 2470800 984.472 -58.5973 236.688 -76.7123 1112.88 -67.5148 191.571 -124.735 -796.323 PRESSAVG: 2470800 632.548 -0.267189 264.767 -0.267189 700.274 66.6851 268.196 80.0895 -1315.49 GPRESSAVG: 2470800 635.022 3.59815 265.77 5.00881 705.331 61.726 262.551 76.2176 -1309.95 ENERGY: 2470800 6421.4409 12255.0598 4951.4638 248.4391 -113661.7524 1402.8761 1.5210 0.0000 35317.1950 -53063.7567 309.4273 -88380.9517 -52872.8810 308.6944 -11886.6276 433.6765 454414.2264 5.7786 10.1356 SMD 2470900 -16.2971 -6.56911 -19.1901 0 0 -48.9483 PRESSURE: 2470900 -11959.3 -412.187 437.626 -412.187 -11684.1 -316.01 445.066 -294.236 -13624.3 GPRESSURE: 2470900 395.307 -309.235 277.11 -175.353 534.664 -311.129 222.457 -330.467 -1602.78 PRESSAVG: 2470900 702.266 32.4409 153.811 32.4409 563.747 -81.6453 164.189 -58.6745 -1345.46 GPRESSAVG: 2470900 703.568 20.1927 153.722 35.0834 560.389 -92.3082 163.021 -58.3735 -1347.47 ENERGY: 2470900 6314.6599 12230.4599 5040.2517 253.5207 -113295.8437 1141.8283 1.2528 0.0000 35265.5768 -53048.2937 308.9751 -88313.8705 -52856.4621 308.6550 -12422.5732 -224.2698 455708.5337 -26.4807 -27.8373 SMD 2471000 -16.7338 -6.72015 -19.3329 0 -0 0.314878 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2471000 -11691.1 -124.202 328.012 -124.202 -11326.2 228.839 328.73 244.483 -12722.7 GPRESSURE: 2471000 808.899 -97.8584 167.486 -142.485 956.051 -61.6302 87.3886 323.658 -987.124 PRESSAVG: 2471000 706.127 -31.722 119.283 -31.722 598.672 9.24493 125.797 26.11 -1271.64 GPRESSAVG: 2471000 711.485 -26.4981 121.657 -44.2335 593.016 14.0947 129.633 31.7259 -1277.31 TIMING: 2471000 CPU: 27793.6, 0.0228345/step Wall: 27793.6, 0.0228345/step, 30.3698 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2471000 6439.4191 12326.8040 5030.4885 255.7969 -113697.0047 1331.5525 0.6755 0.0000 35261.6030 -53050.6652 308.9402 -88312.2682 -52872.6175 309.0816 -11913.3337 259.2753 455181.4337 11.0518 9.0638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2471000 WRITING COORDINATES TO DCD FILE AT STEP 2471000 WRITING COORDINATES TO RESTART FILE AT STEP 2471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2471000 FINISHED WRITING RESTART VELOCITIES SMD 2471100 -17.086 -6.71291 -19.7489 0 -0 144.467 PRESSURE: 2471100 -12049.7 62.2254 275.485 62.2254 -11615.8 448.149 275.701 456.729 -12953.9 GPRESSURE: 2471100 742.735 -19.4442 170.225 217.747 939.118 227.12 126.436 241.645 -1069.22 PRESSAVG: 2471100 636.899 46.4218 165.076 46.4218 615.874 72.8511 165.295 84.6094 -1252.23 GPRESSAVG: 2471100 635.842 46.0544 175.63 57.2594 618.571 76.5719 163.169 86.6373 -1242.56 ENERGY: 2471100 6541.3371 12239.7815 5034.9849 249.1303 -113853.0098 1514.3125 0.3153 0.0000 35260.3615 -53012.7868 308.9294 -88273.1483 -52831.9692 309.2371 -12206.4405 204.2096 455204.3834 0.1811 3.9519 SMD 2471200 -16.8122 -6.48195 -19.5216 0 -0 65.1718 PRESSURE: 2471200 -11992.9 -187.486 191.088 -187.486 -11509.2 124.075 194.435 129.271 -13566 GPRESSURE: 2471200 603.958 -98.5147 -85.3229 -161.373 694.92 1.16963 2.30394 9.83698 -1421.99 PRESSAVG: 2471200 537.73 94.8986 15.1994 94.8986 673.709 91.9312 18.8321 101.725 -1168.78 GPRESSAVG: 2471200 536.178 103.034 -3.75404 89.5816 672.793 95.3861 29.3941 101.983 -1175.77 ENERGY: 2471200 6453.5792 12220.4852 5053.1297 253.5084 -113555.0662 1294.1773 0.4480 0.0000 35202.5481 -53077.1903 308.4228 -88279.7385 -52896.2780 309.3981 -12356.0450 -41.0383 455290.7231 14.2201 11.0672 LDB: ============= START OF LOAD BALANCING ============== 27805.8 LDB: ============== END OF LOAD BALANCING =============== 27805.8 SMD 2471300 -16.3626 -6.62139 -19.1745 0 0 -55.7499 PRESSURE: 2471300 -12302.4 75.5934 114.788 75.5934 -12066.4 124.832 123.032 125.35 -14005.2 GPRESSURE: 2471300 256.622 81.0027 84.9335 -28.7172 -122.164 82 9.98012 -57.446 -1994.81 PRESSAVG: 2471300 561.802 13.1062 50.0577 13.1062 687.616 -64.9054 54.8838 -62.5868 -1199.94 GPRESSAVG: 2471300 551.888 10.2599 57.55 13.0835 685.446 -55.8399 44.6497 -81.8097 -1201.96 ENERGY: 2471300 6512.4305 12268.3425 5107.0717 256.3029 -113267.3019 985.8695 1.9536 0.0000 35024.2785 -53111.0527 306.8609 -88135.3312 -52925.9472 308.9829 -12791.3420 -620.1170 456453.8076 16.4940 11.7914 LDB: ============= START OF LOAD BALANCING ============== 27808.1 LDB: TIME 27808.1 LOAD: AVG 1.50989 MAX 1.55521 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22869 LDB: TIME 27808.1 LOAD: AVG 1.50989 MAX 1.55521 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22869 LDB: ============== END OF LOAD BALANCING =============== 27808.1 SMD 2471400 -16.7874 -6.8525 -19.5136 0 -0 61.6979 PRESSURE: 2471400 -11397.4 61.0072 264.583 61.0072 -11113.5 210.384 274.11 206.965 -13142 GPRESSURE: 2471400 1090.4 134.903 271.18 101.923 1130.41 169.252 312.636 211.212 -1079.4 PRESSAVG: 2471400 630.019 -14.0541 -5.68946 -14.0541 606.563 46.4196 3.51951 47.183 -1189.16 GPRESSAVG: 2471400 639.162 -19.3377 -8.36757 -8.3522 614.893 39.2239 10.4738 61.6724 -1190.87 ENERGY: 2471400 6424.5720 12201.7554 5011.6022 252.6470 -113914.0793 1755.4409 1.7288 0.0000 35187.8083 -53078.5247 308.2937 -88266.3330 -52890.3789 308.8781 -11884.3002 380.4681 455450.7609 15.8073 21.0608 SMD 2471500 -17.009 -6.90278 -19.0293 0 0 -106.881 PRESSURE: 2471500 -11295.8 -509.791 -122.429 -509.791 -11290.1 146.504 -109.405 156.959 -13195.7 GPRESSURE: 2471500 982.204 -240.543 -170.881 -248.222 1163.46 87.2436 -100.108 1.62475 -1048.17 PRESSAVG: 2471500 556.382 53.3657 144.056 53.3657 721.027 41.4011 154.845 41.9798 -1316.28 GPRESSAVG: 2471500 556.18 60.1161 158.997 47.0561 719.365 37.475 149.793 46.4546 -1305.61 ENERGY: 2471500 6408.9891 12312.9470 4976.3774 249.7420 -114024.8939 1723.9665 1.3738 0.0000 35277.1622 -53074.3360 309.0766 -88351.4981 -52889.2732 310.1507 -11927.2080 365.8283 454798.4115 -12.9562 -10.0212 SMD 2471600 -17.3223 -6.78274 -19.5988 0 -0 90.6123 PRESSURE: 2471600 -11852.9 211.835 347.362 211.835 -11442.7 627.911 354.637 648.142 -13467.6 GPRESSURE: 2471600 489.123 73.1585 171.848 120.811 791.122 439.746 293.925 280.134 -1047.69 PRESSAVG: 2471600 481.924 -51.3375 13.338 -51.3375 746.619 90.0499 22.1585 105.33 -1268.75 GPRESSAVG: 2471600 483.08 -61.9991 -1.60971 -46.6929 744.881 93.9109 20.8707 100.582 -1272.24 ENERGY: 2471600 6429.9600 12135.8533 4981.3950 245.2663 -113414.2085 1276.7882 1.2629 0.0000 35239.1068 -53104.5758 308.7431 -88343.6826 -52924.8672 310.0184 -12254.3931 77.5198 455800.1055 -13.4011 -14.7601 SMD 2471700 -17.4784 -6.67561 -19.5717 0 -0 80.8263 PRESSURE: 2471700 -12035.2 99.1975 302.478 99.1975 -11611.6 127.627 303.842 152.118 -13933.4 GPRESSURE: 2471700 190.608 -53.6866 468.518 78.9818 606.523 -49.3637 271.194 -102.597 -1652.82 PRESSAVG: 2471700 614.517 -83.7011 187.854 -83.7011 675.332 -7.28904 193.03 18.5688 -1194.82 GPRESSAVG: 2471700 613.197 -84.9015 189.441 -83.0003 677.159 -18.3885 188.665 17.8252 -1190.07 ENERGY: 2471700 6487.0938 12267.1661 4977.2820 238.1707 -113678.7850 1270.3957 1.3357 0.0000 35256.4839 -53180.8571 308.8954 -88437.3410 -52989.6240 308.6158 -12526.7665 -285.2305 455717.6180 31.6754 33.4293 SMD 2471800 -17.0582 -6.77287 -19.052 0 0 -100.042 PRESSURE: 2471800 -11501.6 -4.7609 364.802 -4.7609 -11852.8 59.3497 364.223 81.0948 -13289.3 GPRESSURE: 2471800 747.483 120.131 285.405 60.1293 535.567 107.891 236.499 -42.3621 -1089.58 PRESSAVG: 2471800 647.335 -47.5323 110.175 -47.5323 571.827 83.3615 110.182 104.345 -1294.08 GPRESSAVG: 2471800 643.296 -31.8749 117.699 -42.4219 576.698 87.0769 118.571 104.586 -1296.73 ENERGY: 2471800 6387.4981 12294.9315 5052.8765 255.0034 -113619.1533 1370.9758 1.2976 0.0000 35084.5838 -53171.9866 307.3893 -88256.5704 -52980.9408 308.6377 -12214.5733 64.4890 455449.9230 -24.9739 -25.5801 SMD 2471900 -16.6166 -7.37031 -19.2261 0 0 -39.9271 PRESSURE: 2471900 -11837.9 272.168 114.339 272.168 -11407.8 40.5638 118.458 57.8826 -13076.7 GPRESSURE: 2471900 651.052 187.279 168.374 129.763 698.908 253.848 212.627 -53.3383 -973.358 PRESSAVG: 2471900 628.533 14.8425 157.98 14.8425 616.922 -39.2311 160.294 -20.556 -1286.55 GPRESSAVG: 2471900 628.44 7.56124 155.144 10.5527 612.736 -33.5641 155.014 -20.659 -1287.83 ENERGY: 2471900 6552.5219 12212.5420 5001.0308 238.8499 -113635.2407 1491.7412 1.6732 0.0000 34929.7325 -53207.1491 306.0326 -88136.8817 -53036.5911 307.6471 -12107.4899 125.5340 455817.2096 -13.6967 -15.5511 SMD 2472000 -16.5693 -7.13159 -19.0908 0 0 -87.2787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2472000 -12363.4 235.614 -48.9505 235.614 -11460 -227.228 -46.5484 -208.269 -13774.4 GPRESSURE: 2472000 -181.028 56.2936 -48.4176 186.342 712.809 -216.036 -26.5796 -170.414 -1538.33 PRESSAVG: 2472000 561.001 -10.1244 108.167 -10.1244 682.816 -89.6843 113.634 -68.9062 -1201.8 GPRESSAVG: 2472000 557.569 -11.4976 104.099 -13.7242 682.902 -87.995 119.491 -70.1823 -1201.19 TIMING: 2472000 CPU: 27816.5, 0.022876/step Wall: 27816.5, 0.022876/step, 30.4187 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2472000 6500.8483 12176.3848 4960.6422 232.2934 -113621.6477 1426.7468 2.5354 0.0000 35085.9047 -53236.2922 307.4009 -88322.1969 -53051.6363 308.7986 -12532.5947 -335.5167 455852.1112 14.0068 13.0940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2472000 WRITING COORDINATES TO DCD FILE AT STEP 2472000 WRITING COORDINATES TO RESTART FILE AT STEP 2472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2472000 FINISHED WRITING RESTART VELOCITIES SMD 2472100 -16.6389 -7.22769 -19.615 0 -0 94.4828 PRESSURE: 2472100 -11428.4 -200.857 -84.8113 -200.857 -11523.6 -55.4188 -84.9538 -45.8931 -13191.2 GPRESSURE: 2472100 1023.04 -24.4219 -30.0404 -79.4274 1116.05 -66.4096 -133.873 -73.8949 -797.52 PRESSAVG: 2472100 507.473 -46.9553 156.935 -46.9553 641.863 -88.6659 159.501 -73.9457 -1209.48 GPRESSAVG: 2472100 511.209 -41.8799 152.633 -48.5414 646.353 -89.7577 164.383 -69.2134 -1204.72 ENERGY: 2472100 6333.8966 12189.0579 5035.8928 246.7282 -114050.4437 1880.5794 1.1794 0.0000 35195.7235 -53167.3859 308.3630 -88363.1094 -52981.3795 309.4695 -12047.7684 447.1914 455599.3087 -20.0479 -15.7189 SMD 2472200 -17.0349 -7.01622 -19.6682 0 -0 112.621 PRESSURE: 2472200 -12045.3 -160.708 -116.99 -160.708 -11812.3 118.845 -112.151 123.856 -13373.7 GPRESSURE: 2472200 371.057 -291.556 15.9552 -86.7519 600.075 32.1951 -99.1504 -47.4661 -1152.5 PRESSAVG: 2472200 590.609 -78.8618 52.295 -78.8618 683.214 -42.1183 55.2633 -36.1189 -1237.67 GPRESSAVG: 2472200 589.893 -80.7247 69.9416 -80.4459 686.926 -42.4607 52.4218 -35.879 -1249.41 ENERGY: 2472200 6397.2075 12437.0912 5017.3513 244.1791 -113858.2290 1540.6676 0.6101 0.0000 35087.6320 -53133.4902 307.4160 -88221.1222 -52944.0127 309.8472 -12410.4195 -60.4551 455943.6827 12.0500 9.1347 SMD 2472300 -17.1319 -6.58532 -19.34 0 0 -1.72796 PRESSURE: 2472300 -12369.4 -252.509 -295.093 -252.509 -11977.9 -172.256 -277.669 -167.545 -13252.5 GPRESSURE: 2472300 464.471 -318.991 -52.8851 -72.9918 634.908 -148.807 -155.16 -61.2897 -1009.17 PRESSAVG: 2472300 437.409 -38.1391 20.2198 -38.1391 668.343 -136.025 30.5341 -132.274 -1183.94 GPRESSAVG: 2472300 436.302 -33.5241 13.7841 -51.9273 665.326 -136.617 34.0345 -133.673 -1181.05 ENERGY: 2472300 6522.3855 12262.1374 5019.9729 264.3015 -114005.4595 1695.7290 1.5966 0.0000 35153.7230 -53085.6137 307.9951 -88239.3367 -52905.2599 308.2054 -12533.2651 30.0685 455690.1176 -26.0629 -26.4756 SMD 2472400 -16.9168 -6.21642 -19.3624 0 -0 5.7104 PRESSURE: 2472400 -11864.4 -287.928 132.787 -287.928 -11962.4 -117.654 146.935 -115.971 -13239.9 GPRESSURE: 2472400 554.711 -148.234 92.8943 -122.068 627.56 -37.9496 178.452 15.357 -1230.78 PRESSAVG: 2472400 529.787 -81.9239 118.739 -81.9239 665.767 -78.6153 135.609 -74.2316 -1124.76 GPRESSAVG: 2472400 533.933 -91.3344 112.132 -62.4738 659.455 -80.9036 133.977 -73.0824 -1123.89 ENERGY: 2472400 6464.2195 12347.3856 5035.6783 246.0289 -113760.9495 1562.4931 1.6040 0.0000 34998.1960 -53105.3441 306.6324 -88103.5402 -52923.9262 308.9165 -12355.5608 -16.1690 456745.7807 23.5985 23.1663 SMD 2472500 -17.0576 -6.68488 -19.8255 0 -0 166.234 PRESSURE: 2472500 -11458.5 381.915 66.7947 381.915 -11673.6 -7.08981 74.0156 -3.54476 -13717.5 GPRESSURE: 2472500 545.791 144.355 -68.078 194.775 373.582 83.5739 -183.115 -19.9745 -1809.31 PRESSAVG: 2472500 610.581 59.569 0.539076 59.569 596.086 -105.65 13.6528 -104.528 -1202.1 GPRESSAVG: 2472500 613.017 55.034 1.28687 49.7769 591.239 -98.6132 3.94813 -110.136 -1201.86 ENERGY: 2472500 6362.5757 12203.7702 5003.8671 244.6727 -113194.8401 1165.1071 1.3341 0.0000 35178.7206 -53034.7926 308.2141 -88213.5132 -52844.8826 308.2262 -12283.2053 -296.6457 457780.1239 1.5212 0.7980 SMD 2472600 -16.6871 -6.54274 -19.3 0 0 -16.6666 PRESSURE: 2472600 -11463.2 134.384 194.675 134.384 -11173.3 -133.786 202.594 -125.769 -13521.6 GPRESSURE: 2472600 624.469 65.2741 38.7025 329.899 700.113 -33.7253 -174.414 -239.82 -1634.09 PRESSAVG: 2472600 582.322 53.0336 -34.1759 53.0336 635.044 -51.2014 -28.9265 -45.4761 -1178.16 GPRESSAVG: 2472600 568.444 66.4156 -36.1421 57.2209 634.735 -61.2532 -24.2523 -42.8438 -1167.25 ENERGY: 2472600 6468.4915 12286.0808 5058.6175 230.9489 -113722.5365 1507.8894 0.9683 0.0000 35097.0113 -53072.5287 307.4982 -88169.5400 -52888.4254 308.9325 -12052.7312 -103.1699 456119.3836 13.0692 11.9750 SMD 2472700 -17.2904 -6.47276 -19.2556 0 0 -32.4595 PRESSURE: 2472700 -11950.1 -170.159 175.688 -170.159 -11349.7 253.873 183.206 261.467 -13621.2 GPRESSURE: 2472700 184.269 -230.082 126.975 -76.9668 660.094 127.519 40.7767 223.756 -1541.99 PRESSAVG: 2472700 594.001 -26.134 187.883 -26.134 610.454 19.7855 197.267 27.4871 -1218.39 GPRESSAVG: 2472700 597.916 -29.9898 190.458 -30.3447 624.642 17.7521 199.256 25.193 -1232.16 ENERGY: 2472700 6439.7674 12320.6341 4973.4672 263.8842 -113239.7222 1137.1252 0.8953 0.0000 34969.1844 -53134.7645 306.3782 -88103.9488 -52956.1247 308.4457 -12306.9831 -232.5420 457679.9584 -4.6461 -3.1989 SMD 2472800 -17.8697 -6.26911 -19.3619 0 -0 4.135 PRESSURE: 2472800 -11664.9 -427.388 549.822 -427.388 -11554.1 -477.801 560.653 -474.421 -13815.1 GPRESSURE: 2472800 588.546 11.0714 341.283 -162.476 263.284 -371.485 193.876 -259.53 -1774.93 PRESSAVG: 2472800 571.961 -53.5408 44.7526 -53.5408 677.991 -156.965 54.5256 -152.487 -1252.22 GPRESSAVG: 2472800 586.509 -43.0946 47.1827 -54.148 666.902 -146.913 53.6618 -153.791 -1246.82 ENERGY: 2472800 6530.6090 12138.2188 4992.1353 251.9754 -113483.4442 1371.5607 1.4029 0.0000 35016.4260 -53181.1161 306.7921 -88197.5421 -53004.9076 308.2616 -12344.6857 -307.6994 457211.5905 -0.7565 2.1967 SMD 2472900 -17.7993 -6.80559 -19.7126 0 -0 125.624 PRESSURE: 2472900 -12049.9 -546.948 147.445 -546.948 -11786.5 -195.944 154.375 -180.182 -14018.6 GPRESSURE: 2472900 -75.6031 -30.7065 214.668 105.856 605.475 -58.5173 -21.0138 -154.157 -1783.92 PRESSAVG: 2472900 590.609 -119.613 41.7951 -119.613 634.14 -109.529 50.6037 -100.374 -1143.57 GPRESSAVG: 2472900 581.028 -123.293 40.7351 -100.713 645.573 -103.387 51.9974 -91.2836 -1140.43 ENERGY: 2472900 6396.3994 12143.5875 5066.5023 241.8251 -113301.7869 1142.5058 1.3586 0.0000 35233.2524 -53076.3559 308.6918 -88309.6082 -52884.4917 308.2847 -12618.3226 -418.0173 458242.7272 27.0598 28.7230 SMD 2473000 -17.2701 -6.85086 -19.8163 0 -0 161.309 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2473000 -12284.3 -134.333 -31.8275 -134.333 -11715.9 -350.274 -29.209 -330.497 -14238.8 GPRESSURE: 2473000 272.195 -22.7564 -0.727739 155.312 669.431 -68.0263 -55.7308 -137.348 -1827.7 PRESSAVG: 2473000 437.424 46.1441 21.4917 46.1441 712.052 -98.9886 27.3748 -79.1187 -1249.36 GPRESSAVG: 2473000 437.869 40.9215 21.1996 29.7097 712.773 -103.771 21.3229 -83.8291 -1250.69 TIMING: 2473000 CPU: 27839.3, 0.022804/step Wall: 27839.3, 0.022804/step, 30.3166 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2473000 6559.8469 12279.2468 5034.3178 258.7876 -113466.1593 1239.5010 1.1041 0.0000 35066.2890 -53027.0660 307.2290 -88093.3551 -52846.6609 308.9203 -12746.3491 -295.3590 457231.4990 -33.2935 -33.3480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2473000 WRITING COORDINATES TO DCD FILE AT STEP 2473000 WRITING COORDINATES TO RESTART FILE AT STEP 2473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2473000 FINISHED WRITING RESTART VELOCITIES SMD 2473100 -16.9499 -6.58079 -19.5456 0 -0 66.9068 PRESSURE: 2473100 -12332.8 -492.212 -104.366 -492.212 -11943 -176.408 -102.066 -157.297 -13320.1 GPRESSURE: 2473100 272.477 -320.54 -185.01 -258.828 419.731 -83.6578 -59.8751 -173.937 -1194.13 PRESSAVG: 2473100 581.843 -89.6791 3.91044 -89.6791 649.3 -104.958 3.773 -86.4574 -1232.41 GPRESSAVG: 2473100 587.126 -87.0206 1.48435 -94.4749 643.496 -102.875 3.49574 -92.4484 -1231.98 ENERGY: 2473100 6423.9967 12287.6951 4994.0914 255.5637 -113499.6979 1246.5226 1.0946 0.0000 35275.4167 -53015.3170 309.0613 -88290.7338 -52827.0149 309.0081 -12531.9539 -167.3063 457166.7361 -0.4210 -0.4534 SMD 2473200 -16.9627 -6.53611 -19.3131 0 0 -14.1979 PRESSURE: 2473200 -11810.7 246.117 -55.8924 246.117 -11606.4 106.108 -54.1466 123.342 -13255.4 GPRESSURE: 2473200 804.945 147.028 -159.681 249.889 838.667 -10.1006 -101.529 80.4668 -1157.49 PRESSAVG: 2473200 590.788 -8.73077 37.1878 -8.73077 725.662 -97.9829 39.9793 -77.8984 -1291.39 GPRESSAVG: 2473200 598.289 -25.1138 44.3544 -0.25124 718.694 -104.701 41.8968 -77.8404 -1297.34 ENERGY: 2473200 6385.3081 12372.5044 4978.5472 243.4490 -113808.1822 1584.7461 0.9890 0.0000 35247.4807 -52995.1578 308.8165 -88242.6385 -52807.8433 309.5033 -12224.1571 162.0405 456905.5637 8.3520 6.5492 SMD 2473300 -17.0971 -6.48261 -19.2749 0 0 -27.8145 PRESSURE: 2473300 -11864.8 204.735 30.0787 204.735 -11598.5 71.4208 37.4106 78.0569 -13674 GPRESSURE: 2473300 590.634 67.587 -64.3206 108.513 601.546 -22.2105 112.497 -2.95491 -1455.96 PRESSAVG: 2473300 572.306 -32.2178 60.4886 -32.2178 646.193 3.50595 66.0714 17.2048 -1256.77 GPRESSAVG: 2473300 562.579 -15.8981 51.9119 -37.2007 654.023 0.276223 71.0407 22.1541 -1260.54 ENERGY: 2473300 6425.5168 12314.5727 4938.9627 247.6737 -113593.1553 1379.2364 0.6087 0.0000 35218.1711 -53068.4133 308.5597 -88286.5843 -52888.3518 309.5628 -12379.1036 -87.9279 456306.3704 -12.7586 -14.6466 SMD 2473400 -17.1554 -6.65394 -19.4457 0 -0 31.1631 PRESSURE: 2473400 -11238.4 206.78 127.142 206.78 -11202.9 39.2549 136.37 40.8905 -13087 GPRESSURE: 2473400 814.079 -103.495 49.4314 72.3574 954.731 60.7928 141.898 -65.436 -653.415 PRESSAVG: 2473400 590.549 58.3421 -59.485 58.3421 735.193 -45.6939 -54.7371 -42.0942 -1318.56 GPRESSAVG: 2473400 586.055 64.9216 -55.9764 63.8353 726.99 -35.5684 -50.4863 -44.9681 -1317.46 ENERGY: 2473400 6477.0475 12279.4857 5044.6775 250.2553 -113735.4951 1597.1701 1.1887 0.0000 35132.6988 -52952.9713 307.8109 -88085.6701 -52764.0420 309.3906 -11842.7405 371.7982 455894.8269 2.3931 -1.4727 SMD 2473500 -17.0953 -6.74545 -19.382 0 -0 8.68391 PRESSURE: 2473500 -11802.5 -356.066 -38.0389 -356.066 -11371.7 27.823 -24.1946 43.2689 -13889 GPRESSURE: 2473500 810.848 -315.736 2.12342 -140.428 735.317 -101.66 64.1285 15.3544 -1366.06 PRESSAVG: 2473500 560.374 1.78007 24.0324 1.78006 718.061 12.954 34.58 18.6024 -1307.63 GPRESSAVG: 2473500 559.716 -10.5694 32.2772 -2.92266 726.712 10.7845 25.6333 20.5777 -1304.23 ENERGY: 2473500 6406.2836 12391.2089 5008.3068 253.8091 -113443.6561 1218.1885 1.6093 0.0000 35228.3396 -52935.9103 308.6488 -88164.2499 -52753.9200 310.1405 -12354.3940 60.0338 456000.5033 -9.7325 -5.9354 SMD 2473600 -16.7497 -6.60528 -19.3498 0 0 -2.8322 PRESSURE: 2473600 -11932.2 -197.675 -88.7436 -197.675 -11614.6 1.8493 -72.4645 17.4182 -13240.2 GPRESSURE: 2473600 573.288 -104.905 -93.5425 -123.06 617.465 -89.21 35.1203 -196.235 -1237.36 PRESSAVG: 2473600 613.866 -45.5057 55.2196 -45.5057 635.689 1.24314 71.5532 19.5395 -1294.24 GPRESSAVG: 2473600 612.396 -40.3763 55.2699 -32.198 625.915 1.34274 68.8992 17.5319 -1289.46 ENERGY: 2473600 6389.0472 12221.9003 5013.6134 249.5511 -113496.0646 1213.7884 2.7821 0.0000 35529.0397 -52876.3422 311.2833 -88405.3820 -52684.6946 310.3133 -12262.3195 -15.5357 455764.4838 -14.8944 -17.0497 SMD 2473700 -16.9828 -6.6799 -20.0625 0 -0 244.389 PRESSURE: 2473700 -11542.1 472.041 -28.8122 472.041 -11533.5 -176.033 -21.5445 -162.106 -12944.9 GPRESSURE: 2473700 626.349 347.025 -251.916 100.369 510.712 -130.918 90.3326 -231.242 -1139.78 PRESSAVG: 2473700 574.303 36.8416 -39.0346 36.8416 639.419 85.3308 -26.7189 96.9336 -1176.1 GPRESSAVG: 2473700 576.347 32.4009 -46.7102 15.1527 646.589 81.6855 -20.9136 100.862 -1187.91 ENERGY: 2473700 6434.0980 12274.9287 5017.3461 263.7513 -113533.2536 1276.1102 1.9367 0.0000 35390.0613 -52875.0213 310.0657 -88265.0826 -52695.9616 310.4876 -12006.8007 -0.9078 455500.5254 12.5410 11.6737 SMD 2473800 -17.2067 -6.67696 -19.7701 0 -0 142.451 PRESSURE: 2473800 -11663.3 -9.82994 190.451 -9.82994 -11298.5 -27.76 196.584 -16.3111 -12797.9 GPRESSURE: 2473800 458.001 200.784 142.98 -183.079 810.967 175.822 326.456 60.5493 -1136.32 PRESSAVG: 2473800 607.43 -36.8808 63.9545 -36.8808 519.321 -79.091 69.6741 -65.2125 -1156.52 GPRESSAVG: 2473800 609.27 -41.3658 76.6534 -28.1833 521.725 -71.2306 67.3637 -63.8346 -1149.45 ENERGY: 2473800 6448.2408 12215.9714 5023.1416 260.7504 -113465.0182 1297.9046 1.3919 0.0000 35255.8279 -52961.7896 308.8896 -88217.6175 -52778.5287 310.0747 -11919.8845 44.2169 455663.4530 -9.9235 -6.1523 SMD 2473900 -17.0174 -6.29494 -18.9585 0 0 -139.842 PRESSURE: 2473900 -11735.3 -80.4953 178.525 -80.4953 -11149.6 41.4866 186.628 56.6617 -12760.7 GPRESSURE: 2473900 925.752 -0.00095555 287.623 -19.3287 901.276 -72.4903 270.61 -49.4049 -823.596 PRESSAVG: 2473900 522.416 53.5584 58.2124 53.5584 715.453 76.527 64.1175 92.2825 -1213.06 GPRESSAVG: 2473900 521.089 59.4643 55.32 48.5273 714.756 70.7615 67.0656 84.8909 -1210.22 ENERGY: 2473900 6354.2538 12260.0679 5097.6145 262.9677 -113616.3611 1425.3463 0.8790 0.0000 35236.6395 -52978.5924 308.7215 -88215.2319 -52794.8575 309.3008 -11881.8816 334.4773 455642.6794 8.2696 8.5416 SMD 2474000 -16.7282 -6.62991 -19.2857 0 0 -26.5174 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2474000 -11963.9 103.758 51.7078 103.758 -11838.3 156.359 52.9265 179.806 -13735.8 GPRESSURE: 2474000 589.224 -205.846 39.1913 -151.731 659.19 5.87075 59.1264 72.9027 -1366.56 PRESSAVG: 2474000 555.536 32.0579 130.726 32.0579 683.383 42.2648 136.463 62.9 -1287.28 GPRESSAVG: 2474000 551.264 38.6034 127.524 43.7175 686.059 43.7813 131.1 70.8605 -1282.19 TIMING: 2474000 CPU: 27862.2, 0.0229766/step Wall: 27862.2, 0.0229766/step, 30.5397 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2474000 6487.6906 12244.6958 5021.1465 271.9763 -113820.0386 1549.8183 1.5071 0.0000 35269.9028 -52973.3012 309.0130 -88243.2040 -52789.7211 310.0067 -12512.6757 -39.3818 455222.2039 -16.1208 -14.9558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2474000 WRITING COORDINATES TO DCD FILE AT STEP 2474000 WRITING COORDINATES TO RESTART FILE AT STEP 2474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2474000 FINISHED WRITING RESTART VELOCITIES SMD 2474100 -17.019 -6.49557 -19.4332 0 -0 24.3746 PRESSURE: 2474100 -11781.3 20.8222 497.743 20.8222 -11770.1 -156.896 493.468 -144.356 -13099.5 GPRESSURE: 2474100 612.048 10.067 301.572 -130.241 842.531 -263.468 226.664 -208.589 -862.792 PRESSAVG: 2474100 598.145 66.338 55.0249 66.338 596.434 -20.3517 53.8481 -2.53747 -1133.7 GPRESSAVG: 2474100 594.435 54.7363 54.1724 70.0187 598.32 -26.2518 50.6376 -1.53535 -1147.37 ENERGY: 2474100 6327.6173 12384.1368 5027.0585 260.3438 -113551.9346 1301.0284 1.2721 0.0000 35218.7603 -53031.7173 308.5649 -88250.4776 -52846.5129 309.9635 -12216.9414 197.2625 455390.0477 20.2930 15.1291 SMD 2474200 -17.115 -6.70115 -19.4861 0 -0 42.4 PRESSURE: 2474200 -12004.7 328.227 257.343 328.227 -11929 218.302 264.072 219.243 -13723 GPRESSURE: 2474200 118.753 221.667 140.648 227.372 321.197 195.757 119.924 216.233 -1296.8 PRESSAVG: 2474200 556.115 22.1118 138.596 22.1118 589.557 100.48 139.83 106.157 -1119.23 GPRESSAVG: 2474200 545.884 28.4669 142.189 14.566 583.989 97.1925 142.657 110.805 -1114.24 ENERGY: 2474200 6435.1809 12356.4144 4983.3431 250.7364 -113430.1916 1103.9817 1.4342 0.0000 35178.8181 -53120.2826 308.2149 -88299.1007 -52928.5611 308.8569 -12552.2551 -285.6160 456453.1673 8.8132 5.2105 SMD 2474300 -17.0194 -6.74723 -19.0801 0 0 -98.9871 PRESSURE: 2474300 -11728.2 179.401 49.984 179.401 -11805.8 251.984 55.745 248.643 -13379.2 GPRESSURE: 2474300 476.018 260.592 -117.211 258.272 553.14 208.643 110.877 85.845 -1273.96 PRESSAVG: 2474300 479.569 30.3337 156.538 30.3337 661.323 78.1603 163.954 78.6909 -1189.4 GPRESSAVG: 2474300 491.236 27.9595 144.073 29.608 666.771 78.1604 165.152 72.467 -1184.91 ENERGY: 2474300 6514.4373 12177.3774 5053.8342 267.4632 -113402.0543 1122.6319 0.5800 0.0000 35145.4967 -53120.2336 307.9230 -88265.7303 -52938.3082 309.1194 -12304.4041 -81.6007 456053.0024 -16.1694 -8.9664 SMD 2474400 -16.9528 -6.41999 -19.1118 0 0 -88.3199 PRESSURE: 2474400 -11524.6 126.27 -349.977 126.27 -11083.5 304.266 -344.391 305.331 -13151.3 GPRESSURE: 2474400 673.388 -1.70863 -170.523 98.3638 847.843 32.474 -167.882 325.237 -1267.71 PRESSAVG: 2474400 540.494 57.445 101.175 57.445 713.685 105.411 105.877 103.759 -1199.61 GPRESSAVG: 2474400 548.296 61.2767 111.417 67.845 705.777 110.349 102.882 100.342 -1209.88 ENERGY: 2474400 6343.7917 12214.1453 4991.0444 276.9401 -113456.3885 1231.7506 0.6732 0.0000 35261.9688 -53136.0743 308.9434 -88398.0430 -52946.7173 308.7334 -11919.7983 84.5054 456714.1132 18.1895 14.7322 SMD 2474500 -17.2303 -6.02976 -19.4965 0 -0 45.0011 PRESSURE: 2474500 -11978 68.1012 269.481 68.1012 -11617.4 159.232 270.727 160.883 -12828.4 GPRESSURE: 2474500 305.103 151.001 269.043 120.073 609.289 87.5951 317.686 126.251 -813.178 PRESSAVG: 2474500 435.657 22.0495 99.6205 22.0495 645.639 12.5777 104.575 16.6532 -1218.42 GPRESSAVG: 2474500 438.929 20.4681 90.8973 5.64479 644.051 18.647 106.595 6.08238 -1218.03 ENERGY: 2474500 6422.7238 12208.1601 5020.8722 226.9672 -113374.2709 1359.1188 0.4261 0.0000 35032.4648 -53103.5378 306.9327 -88136.0027 -52919.0087 308.1972 -12141.2595 33.7380 456001.3840 -45.7069 -45.0164 SMD 2474600 -17.6452 -5.9875 -19.8685 0 -0 173.866 PRESSURE: 2474600 -11675.5 -352.533 -198.394 -352.533 -11108.9 164.203 -196.71 167.009 -13388.3 GPRESSURE: 2474600 727.812 -178.451 -194.669 -316.235 1080.5 117.313 -9.53826 10.6707 -1173.72 PRESSAVG: 2474600 570.479 -29.5709 49.7005 -29.5709 604.827 -6.38522 49.062 -1.93522 -1168.9 GPRESSAVG: 2474600 561.278 -23.6211 54.7156 -16.5428 605.699 -15.4946 54.9522 0.525646 -1159.2 ENERGY: 2474600 6408.5382 12279.7819 5094.5371 255.0558 -113678.8306 1456.7928 0.7278 0.0000 35116.7380 -53066.6589 307.6710 -88183.3969 -52881.3066 308.8489 -12057.5537 211.5286 455528.3840 2.1364 2.5930 SMD 2474700 -17.6613 -5.78288 -19.5416 0 -0 59.9501 PRESSURE: 2474700 -11940.9 -140.711 -66.4157 -140.711 -11819.2 401.877 -58.7775 410.22 -13860.5 GPRESSURE: 2474700 390.569 35.6826 -193.905 19.5795 535.926 126.524 70.7571 99.1658 -1430.03 PRESSAVG: 2474700 502.988 -3.94035 -49.3775 -3.94035 690.095 105.349 -43.6177 113.127 -1210.9 GPRESSAVG: 2474700 498.288 -5.561 -45.3799 -13.6114 690.728 111.027 -47.33 120.538 -1215.52 ENERGY: 2474700 6431.2762 12220.8377 5031.7566 245.6430 -113543.1289 1247.0727 1.3747 0.0000 35190.8131 -53174.3550 308.3200 -88365.1681 -52987.2252 309.3012 -12540.1996 -167.8440 455593.5946 -5.9400 -8.8331 SMD 2474800 -17.5116 -5.81551 -19.1405 0 0 -79.7106 PRESSURE: 2474800 -11517.9 -1.24106 118.028 -1.24106 -11657.6 468.039 127.576 479.947 -13332.8 GPRESSURE: 2474800 536.988 223.832 80.0945 142.189 632.716 268.071 113.414 178.517 -1177.79 PRESSAVG: 2474800 532.398 -38.0936 158.254 -38.0936 665.433 142.148 166.198 156.373 -1283.41 GPRESSAVG: 2474800 536.343 -40.8148 155.9 -29.194 668.119 140.03 160.127 159.961 -1285.79 ENERGY: 2474800 6389.9836 12212.0284 5072.1676 263.4711 -113552.2660 1180.0205 3.4895 0.0000 35229.6340 -53201.4713 308.6601 -88431.1053 -53015.0287 308.7326 -12169.4164 -2.6948 455574.0082 -28.5270 -27.1102 SMD 2474900 -17.1697 -6.15049 -19.1701 0 0 -69.7784 PRESSURE: 2474900 -11750 58.6522 -205.558 58.6522 -11410.4 155.654 -198.503 154.373 -13246.8 GPRESSURE: 2474900 303.794 -175.417 -68.0288 -65.5389 525.954 -98.7014 -198.882 -95.9155 -1508.08 PRESSAVG: 2474900 538.416 -23.1989 107.27 -23.1989 702.024 101.64 114.428 107.274 -1123.53 GPRESSAVG: 2474900 534.985 -22.9 114.112 -27.3531 704.815 106.173 123.196 104.591 -1124.46 ENERGY: 2474900 6423.7215 12321.7611 5020.0191 252.2375 -113809.6262 1312.7995 2.1676 0.0000 35301.5474 -53175.3726 309.2902 -88476.9200 -52989.6045 308.8593 -12135.7210 -226.1123 454709.5229 38.9684 38.4459 SMD 2475000 -16.9976 -6.48185 -19.6224 0 -0 86.9909 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2475000 -11232.1 89.4189 22.2783 89.4189 -11182.9 112.274 27.141 122.191 -13658.5 GPRESSURE: 2475000 972.98 24.9548 -90.2941 125.611 684.631 164.544 67.9857 61.6569 -1740.68 PRESSAVG: 2475000 532.072 60.4654 -3.3439 60.4654 699.587 87.4203 0.9897 90.3604 -1284.4 GPRESSAVG: 2475000 533.485 54.9755 -10.8417 61.9444 700.841 90.1534 -6.17746 91.2206 -1282.72 TIMING: 2475000 CPU: 27885.1, 0.0228887/step Wall: 27885.1, 0.0228887/step, 30.4166 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2475000 6468.9397 12388.6324 5039.3950 248.1545 -113457.2731 1169.2865 0.9704 0.0000 34991.3022 -53150.5923 306.5720 -88141.8946 -52970.5353 308.9759 -12024.5323 -27.6908 455686.2317 -17.5810 -16.1304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2475000 WRITING COORDINATES TO DCD FILE AT STEP 2475000 WRITING COORDINATES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART VELOCITIES SMD 2475100 -17.1875 -6.95788 -19.8753 0 -0 174.489 PRESSURE: 2475100 -12343.1 127.834 -370.033 127.834 -11345.8 -85.0009 -364.747 -77.8095 -13620.8 GPRESSURE: 2475100 314.26 167.091 -285.707 179.98 639.754 -61.3255 -411.82 -214.409 -1525.62 PRESSAVG: 2475100 522.947 -5.96365 96.0653 -5.96365 712.407 -3.1734 102.847 3.3952 -1290.26 GPRESSAVG: 2475100 532.275 2.39869 101.859 -6.21298 710.542 -7.17802 105.71 2.13751 -1287.06 ENERGY: 2475100 6392.8389 12331.1051 4987.5358 247.2130 -113638.0830 1307.6208 1.5837 0.0000 35200.0752 -53170.1103 308.4012 -88370.1855 -52988.1790 309.5579 -12436.5478 -190.5354 455549.0770 -18.3004 -14.7473 SMD 2475200 -17.578 -6.79738 -20.1765 0 -0 278.791 PRESSURE: 2475200 -11639.4 128.152 242.743 128.152 -11146.5 65.5369 242.457 68.8952 -12876.3 GPRESSURE: 2475200 524.176 19.5655 289.893 -46.6503 1004.2 40.9394 206.086 -17.3245 -1076.42 PRESSAVG: 2475200 554.482 59.7823 62.9815 59.7823 668.587 -54.1677 64.2389 -50.5713 -1226.91 GPRESSAVG: 2475200 556.674 46.4252 54.208 66.1568 679.101 -59.104 60.8818 -44.0743 -1235.25 ENERGY: 2475200 6392.6494 12282.3599 5017.1758 263.4583 -113617.4611 1346.5667 1.6338 0.0000 35224.6020 -53089.0153 308.6161 -88313.6173 -52902.6412 309.0371 -11887.4159 150.6509 454224.9479 -1.2785 0.1758 LDB: ============= START OF LOAD BALANCING ============== 27897.3 LDB: ============== END OF LOAD BALANCING =============== 27897.3 SMD 2475300 -17.6017 -6.30748 -19.8729 0 -0 172.971 PRESSURE: 2475300 -12177.3 181.259 404 181.259 -12084.4 -146.603 410.449 -143.188 -13667.8 GPRESSURE: 2475300 254.747 103.535 396.863 296.125 458.193 -73.1117 138.214 -234.367 -1584.12 PRESSAVG: 2475300 439.43 -3.35731 75.1687 -3.35731 715.829 -40.8636 78.5654 -40.7264 -1160.51 GPRESSAVG: 2475300 433.172 11.2738 69.0181 -10.7378 710.635 -40.5855 84.7387 -48.2739 -1152.09 ENERGY: 2475300 6434.8045 12357.5058 5000.0718 262.0417 -113306.0874 999.8368 1.3464 0.0000 35129.9943 -53120.4861 307.7872 -88250.4803 -52939.1759 308.8766 -12643.1664 -290.3918 455274.0562 -1.7491 -2.7618 LDB: ============= START OF LOAD BALANCING ============== 27899.6 LDB: TIME 27899.6 LOAD: AVG 1.51731 MAX 1.55055 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23663 LDB: TIME 27899.6 LOAD: AVG 1.51731 MAX 1.55055 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23663 LDB: ============== END OF LOAD BALANCING =============== 27899.6 SMD 2475400 -17.3861 -6.07205 -19.3949 0 -0 6.57687 PRESSURE: 2475400 -12162.5 24.5822 189.577 24.5822 -12242.1 -147.074 191.663 -140.532 -13591.2 GPRESSURE: 2475400 402.289 97.4139 214.403 -58.9647 609.451 -161.058 290.851 -104.99 -1395.82 PRESSAVG: 2475400 495.391 81.1144 55.301 81.1144 591.032 -47.8501 58.2058 -42.0347 -1169.78 GPRESSAVG: 2475400 497.915 73.4502 63.8551 79.288 592.778 -41.0645 53.6944 -30.3787 -1166.37 ENERGY: 2475400 6432.3468 12346.2790 5032.3303 222.4491 -113491.1421 1211.7650 0.4903 0.0000 35141.8714 -53103.6102 307.8912 -88245.4817 -52916.5543 309.4251 -12665.2744 -128.0256 454534.3444 -27.7853 -25.2251 SMD 2475500 -17.6565 -6.55902 -19.6555 0 -0 96.7415 PRESSURE: 2475500 -11610.6 209.412 -129.648 209.412 -11914.1 59.5283 -130.764 69.0294 -13136.4 GPRESSURE: 2475500 626.998 151.463 -4.40355 18.1498 510.526 -95.6967 -133.682 -138.866 -824.84 PRESSAVG: 2475500 471.764 -43.702 244.046 -43.702 641.952 7.99891 244.275 15.32 -1152.32 GPRESSAVG: 2475500 465.084 -46.671 249.989 -35.8532 628.913 12.9381 245.142 -4.88193 -1152.29 ENERGY: 2475500 6334.7179 12338.9010 4990.0553 230.4480 -113716.9264 1373.7536 0.7745 0.0000 35376.3514 -53071.9247 309.9456 -88448.2762 -52878.5990 309.5657 -12220.3596 104.2280 454191.8554 -12.8688 -19.4303 SMD 2475600 -17.615 -6.42297 -19.5775 0 -0 69.2889 PRESSURE: 2475600 -11640.6 -43.8144 328.937 -43.8144 -11497.5 -166.21 329.129 -150.327 -13276.4 GPRESSURE: 2475600 501.299 -166.24 399.455 -40.5799 639.61 34.5426 342.625 -157.095 -1122.34 PRESSAVG: 2475600 448.067 19.8156 139.799 19.8156 721.42 -1.05515 139.498 12.5174 -1080.56 GPRESSAVG: 2475600 447.909 19.7952 137.336 15.5338 717.941 -7.41294 134.72 30.6238 -1086.64 ENERGY: 2475600 6450.1251 12167.0572 5037.3510 254.6389 -113506.5034 1232.1462 1.4648 0.0000 35294.6564 -53069.0637 309.2298 -88363.7201 -52877.6152 309.5543 -12138.1762 6.1912 455732.4696 29.6405 26.4045 SMD 2475700 -17.4393 -5.95974 -19.568 0 -0 65.6569 PRESSURE: 2475700 -12015.3 252.293 577.79 252.293 -11689.3 -386.143 573.794 -364.815 -13106 GPRESSURE: 2475700 294.419 26.1047 302.959 92.5347 366.361 -388.454 273.971 -172.453 -1127.37 PRESSAVG: 2475700 309.26 -57.9942 152.243 -57.9942 637.757 -110.462 147.839 -91.3507 -1050.47 GPRESSAVG: 2475700 312.425 -47.9767 141.628 -58.2219 649.418 -114.646 147.113 -100.974 -1048.48 ENERGY: 2475700 6501.3120 12243.7566 4966.1328 259.9877 -114000.1768 1390.0531 1.9887 0.0000 35521.7062 -53115.2396 311.2191 -88636.9458 -52926.9093 308.8030 -12270.2294 -155.5308 455286.8196 -34.4833 -28.8789 SMD 2475800 -16.9714 -6.0223 -19.4841 0 -0 36.1791 PRESSURE: 2475800 -12142.6 -32.8003 74.592 -32.8003 -10903.4 115.388 73.3076 135.376 -12790.6 GPRESSURE: 2475800 299.257 -9.00249 119.558 53.5566 996.763 -74.3276 18.6413 143.419 -870.625 PRESSAVG: 2475800 558.342 -33.3304 98.3401 -33.3304 644.937 -65.2815 97.0039 -43.712 -1166.65 GPRESSAVG: 2475800 570.999 -34.674 98.2676 -28.0496 643.443 -63.5323 101.204 -42.3757 -1176.78 ENERGY: 2475800 6366.8737 12180.3476 4976.6197 244.6843 -113544.9782 1375.0534 1.7472 0.0000 35306.3289 -53093.3232 309.3321 -88399.6522 -52909.8335 308.9838 -11945.5130 141.7983 456231.5871 12.2097 12.5539 SMD 2475900 -16.6541 -6.11537 -19.4058 0 -0 8.63261 PRESSURE: 2475900 -12246.3 6.57524 -72.7337 6.57524 -11720.6 -53.4613 -67.655 -48.2295 -13936.8 GPRESSURE: 2475900 201.206 -3.28158 -138.873 119.644 265.663 -198.158 -92.1471 -223.007 -1632.11 PRESSAVG: 2475900 537.234 -60.5302 41.9338 -60.5302 644.149 83.1737 42.694 96.6987 -1312.06 GPRESSAVG: 2475900 523.687 -60.6038 42.0226 -65.3902 639.679 74.806 55.0878 96.8924 -1291.24 ENERGY: 2475900 6426.6531 12257.7026 5022.6616 234.7349 -113282.9607 1125.6443 1.9019 0.0000 35165.3630 -53048.2993 308.0970 -88213.6624 -52861.2854 308.6547 -12634.5432 -388.4133 457825.5142 -43.5600 -42.6251 SMD 2476000 -17.0874 -6.26301 -19.7012 0 -0 110.885 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2476000 -12605.7 -301.784 228.314 -301.784 -11395.4 -64.8937 233.407 -58.0531 -13475.9 GPRESSURE: 2476000 209.724 -78.6907 148.516 -27.8003 527.381 -125.714 -48.3398 15.2557 -1417.67 PRESSAVG: 2476000 499.308 -13.2205 125.827 -13.2205 770.58 59.4431 131.342 64.938 -1202.9 GPRESSAVG: 2476000 496.892 -19.2468 119.449 -6.77694 779.786 62.574 111.092 64.2294 -1218.44 TIMING: 2476000 CPU: 27908, 0.0228907/step Wall: 27908, 0.0228907/step, 30.4129 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2476000 6469.7645 12262.6619 5055.0928 241.2304 -113558.0677 1325.7318 2.3480 0.0000 35203.3194 -52997.9189 308.4296 -88201.2383 -52811.7674 308.6390 -12492.3148 -226.8535 457100.8868 22.3305 19.4114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2476000 WRITING COORDINATES TO DCD FILE AT STEP 2476000 WRITING COORDINATES TO RESTART FILE AT STEP 2476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2476000 FINISHED WRITING RESTART VELOCITIES SMD 2476100 -17.3338 -6.37262 -20.0156 0 -0 219.766 PRESSURE: 2476100 -11771.8 64.5362 546.319 64.5362 -11366.3 -55.1748 549.213 -45.9391 -13191.9 GPRESSURE: 2476100 653.394 193.494 356.677 160.434 674.586 4.15168 229.843 -86.6533 -1129.57 PRESSAVG: 2476100 464.311 -33.3618 126.55 -33.3618 773.428 40.8883 129.499 49.9003 -1221.79 GPRESSAVG: 2476100 465.233 -35.5874 125.583 -34.4774 760.939 45.3209 136.309 50.9912 -1217.78 ENERGY: 2476100 6483.9324 12333.8881 4952.6665 229.7856 -113636.1545 1440.8564 1.2549 0.0000 35255.5470 -52938.2235 308.8872 -88193.7705 -52753.4166 309.6553 -12110.0050 66.1348 456423.1594 5.3158 2.7982 SMD 2476200 -17.6278 -6.47834 -19.6921 0 -0 107.024 PRESSURE: 2476200 -11453.1 -1.08093 491.09 -1.08093 -11243.8 228.327 500.858 239.338 -13322.5 GPRESSURE: 2476200 1103.4 -109.772 327.433 53.5293 976.881 -31.435 184.194 215.321 -862.933 PRESSAVG: 2476200 442.095 -19.0827 256.548 -19.0827 792.789 150.431 263.048 162.163 -1325.66 GPRESSAVG: 2476200 447.103 -9.98223 260.186 -28.9112 802.345 145.746 270.915 166.293 -1327.94 ENERGY: 2476200 6389.6792 12470.5609 4977.4837 241.4413 -113614.0645 1353.9334 1.6445 0.0000 35281.7534 -52897.5682 309.1168 -88179.3216 -52712.3441 309.6542 -12006.4790 405.7816 457085.2553 -30.2580 -26.1658 SMD 2476300 -17.5506 -6.2879 -19.3658 0 0 -6.68333 PRESSURE: 2476300 -12079.7 216.848 204.062 216.848 -11686.8 356.58 210.048 361.351 -13211.2 GPRESSURE: 2476300 130.507 312.404 236.524 179.091 351.999 -59.8578 152.04 13.2922 -1145.38 PRESSAVG: 2476300 691.94 -24.7791 109.775 -24.7791 708.601 149.459 118.951 159.398 -1345.04 GPRESSAVG: 2476300 683.876 -33.3377 118.969 -22.5729 699.618 150.558 113.841 151.445 -1330.73 ENERGY: 2476300 6483.0692 12451.3242 4972.9896 249.9064 -113535.1916 1219.3102 2.0661 0.0000 35199.3202 -52957.2057 308.3946 -88156.5259 -52771.8268 310.4981 -12325.9013 -220.9589 455996.5871 18.5006 17.5895 SMD 2476400 -17.4862 -5.74417 -18.8526 0 0 -185.285 PRESSURE: 2476400 -11881.2 -262.407 -42.0908 -262.407 -11173.7 -38.0031 -40.1827 -32.6177 -13920.1 GPRESSURE: 2476400 278.714 -139.263 70.8372 -173.629 764.79 -239.201 -106.985 -111.818 -1583.49 PRESSAVG: 2476400 664.514 -10.8234 192.322 -10.8234 739.911 -45.5852 195.704 -40.0533 -1375.92 GPRESSAVG: 2476400 673.452 0.208528 186.096 -0.379353 744.192 -31.3057 188.506 -41.7438 -1385.35 ENERGY: 2476400 6404.2130 12495.7783 5015.2609 263.7735 -113609.7637 1225.2797 1.7372 0.0000 35272.6706 -52931.0505 309.0372 -88203.7212 -52734.7413 310.0879 -12325.0406 -179.9943 456876.3410 9.5002 10.7663 SMD 2476500 -18.0556 -5.93757 -19.4375 0 -0 17.5507 PRESSURE: 2476500 -11822.3 -363.687 153.439 -363.687 -11402.8 48.0209 146.496 53.7445 -13400.2 GPRESSURE: 2476500 692.402 -319.599 -11.873 -263.425 849.614 71.5105 165.309 67.8777 -949.07 PRESSAVG: 2476500 656.593 5.9574 179.499 5.9574 648.077 -72.1416 178.92 -68.7639 -1303.49 GPRESSAVG: 2476500 657.806 0.594367 184.07 6.22064 647.207 -88.5102 185.924 -56.0643 -1301.91 ENERGY: 2476500 6490.3013 12287.1167 5034.3050 251.9548 -113574.4112 1326.2617 2.3243 0.0000 35283.5754 -52898.5720 309.1327 -88182.1475 -52711.4657 310.0997 -12208.4504 197.6488 456464.4830 0.3946 1.0329 SMD 2476600 -18.7586 -5.94091 -19.9274 0 -0 187.398 PRESSURE: 2476600 -11524.3 149.65 -314.46 149.65 -11557 -60.8751 -318.738 -48.2525 -13407.6 GPRESSURE: 2476600 795.867 215.018 -247.091 126.628 548.617 56.7009 -232.948 105.526 -1158.2 PRESSAVG: 2476600 651.945 -9.51136 165.305 -9.51136 533.31 -12.7465 159.326 -6.68988 -1223.3 GPRESSAVG: 2476600 645.462 -7.49598 160.205 -23.8128 532.164 -10.9216 165.853 -10.8599 -1228.95 ENERGY: 2476600 6423.9007 12262.2527 5003.3003 264.6195 -113814.7191 1532.3226 1.2463 0.0000 35526.2697 -52800.8073 311.2591 -88327.0770 -52615.0351 310.4183 -12162.9617 62.0940 456617.0916 -12.6804 -17.1065 SMD 2476700 -18.9418 -6.29804 -20.1913 0 -0 278.71 PRESSURE: 2476700 -11405.6 48.752 -359.179 48.752 -11278.8 -283.629 -368.198 -274.845 -13377.8 GPRESSURE: 2476700 604.355 76.2611 -189.193 9.03126 841.593 -207.248 -264.632 -224.058 -1058.27 PRESSAVG: 2476700 578.323 46.8233 34.5281 46.8233 675.549 -75.9746 29.3533 -65.8837 -1197.92 GPRESSAVG: 2476700 580.229 46.8451 31.9927 46.7326 676.038 -64.6626 20.0399 -67.1043 -1198.65 ENERGY: 2476700 6445.9637 12336.1289 5033.0794 234.7138 -113546.9881 1429.8639 0.9566 0.0000 35247.9724 -52818.3094 308.8208 -88066.2818 -52642.0567 310.0929 -12020.7387 129.2257 456856.5774 18.6499 19.2071 SMD 2476800 -18.9995 -6.34491 -19.7718 0 -0 132.629 PRESSURE: 2476800 -11875.6 258.494 39.1098 258.494 -11808 52.4193 36.9024 54.9517 -14083.5 GPRESSURE: 2476800 273.975 28.1738 117.716 138.264 308.102 -264.913 161.742 -135.552 -1774.39 PRESSAVG: 2476800 556.318 24.6005 121.379 24.6005 647.777 -111.047 115.692 -105.481 -1167.9 GPRESSAVG: 2476800 556.425 15.3106 133.967 32.9319 645.773 -115.166 112.706 -106.922 -1158.12 ENERGY: 2476800 6578.7599 12447.8342 5019.6177 265.7318 -113597.4616 1365.4424 0.6844 0.0000 35162.4876 -52756.9035 308.0718 -87919.3911 -52578.4255 310.0770 -12589.0508 -397.4365 457105.6673 12.0652 14.6923 SMD 2476900 -18.9083 -6.1924 -19.5791 0 -0 65.3539 PRESSURE: 2476900 -11764.6 122.226 -221.778 122.226 -11937.9 66.2048 -226.978 75.6805 -13252 GPRESSURE: 2476900 382.702 -71.9873 -26.152 103.416 448.571 60.4702 -81.2517 -47.0096 -1271.56 PRESSAVG: 2476900 573.647 82.4663 96.563 82.4663 686.86 30.2979 94.0615 36.1141 -1259.51 GPRESSAVG: 2476900 576.821 75.0559 96.6176 83.2573 694.406 28.6407 97.9366 40.6606 -1267.37 ENERGY: 2476900 6453.4661 12346.1173 5007.8773 237.8318 -113524.3310 1390.4264 0.9689 0.0000 35289.2642 -52798.3790 309.1826 -88087.6433 -52608.9113 310.3310 -12318.1574 -146.7616 456600.0588 0.3308 1.2845 SMD 2477000 -18.905 -6.21998 -19.1529 0 0 -83.0611 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2477000 -11510.1 163.541 106.646 163.541 -11759.7 -68.2956 105.805 -56.3576 -13425.9 GPRESSURE: 2477000 516.994 45.7303 128.998 -34.8804 340.35 -23.5946 133.463 -12.0509 -1362.92 PRESSAVG: 2477000 663.056 2.75902 56.2969 2.75902 586.347 -17.5888 54.0847 -10.7994 -1263.01 GPRESSAVG: 2477000 659.471 21.6563 51.6847 0.65508 577.6 -12.504 54.2762 -20.501 -1265.38 TIMING: 2477000 CPU: 27931, 0.0230177/step Wall: 27931, 0.0230177/step, 30.5752 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2477000 6419.2594 12438.0819 5038.3980 241.0355 -113258.0826 1076.0311 1.2286 0.0000 35215.0601 -52828.9880 308.5325 -88044.0481 -52638.2141 309.6132 -12231.8932 -168.5249 456491.1336 -4.5361 -9.4348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2477000 WRITING COORDINATES TO DCD FILE AT STEP 2477000 WRITING COORDINATES TO RESTART FILE AT STEP 2477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2477000 FINISHED WRITING RESTART VELOCITIES SMD 2477100 -18.7155 -6.19885 -19.2055 0 0 -65.128 PRESSURE: 2477100 -11875.3 -64.0315 60.5334 -64.0315 -11150.7 296.049 63.2755 306.559 -13864.1 GPRESSURE: 2477100 421.57 -73.9428 -1.23181 -118.544 843.663 77.4523 -97.2296 311.354 -1489.18 PRESSAVG: 2477100 694.855 70.3364 -0.545038 70.3364 645.184 -17.5078 -0.532605 -6.14668 -1333.74 GPRESSAVG: 2477100 701.936 68.8643 -3.10418 66.9944 646.121 -24.4238 -0.67071 -6.34252 -1325.02 ENERGY: 2477100 6407.2028 12319.7710 5032.5479 248.3887 -113595.6916 1254.0557 1.1329 0.0000 35365.1569 -52967.4357 309.8475 -88332.5925 -52780.0324 309.9893 -12296.6728 -74.6498 455837.2034 2.0989 7.6784 SMD 2477200 -18.2225 -5.98499 -18.9022 0 0 -170.833 PRESSURE: 2477200 -11428.7 108.896 -30.7259 108.896 -11605.9 281.462 -27.603 284.477 -13547.6 GPRESSURE: 2477200 843.849 -104.642 -45.7952 48.3961 771.875 131.408 45.2035 78.2073 -1061.72 PRESSAVG: 2477200 642.665 -14.9652 70.8445 -14.9652 709.103 44.5959 75.5686 51.1491 -1246.23 GPRESSAVG: 2477200 640.44 -17.1266 74.2631 -11.9345 709.951 40.4044 79.8837 51.419 -1255.33 ENERGY: 2477200 6417.6953 12333.5617 5011.9012 248.7384 -113485.0911 1283.8447 1.0227 0.0000 35211.8275 -52976.4997 308.5041 -88188.3272 -52791.2468 309.5672 -12194.0678 184.6666 455707.4530 35.1777 31.6878 SMD 2477300 -17.9572 -5.8311 -19.015 0 0 -132.025 PRESSURE: 2477300 -11533.9 102.098 237.635 102.098 -11717.7 233.772 243.597 242.13 -13612.4 GPRESSURE: 2477300 657.471 83.911 350.309 -27.2965 854.049 224.266 270.372 91.02 -1190.34 PRESSAVG: 2477300 599.444 -8.73184 161.091 -8.73184 671.718 17.9023 167.023 23.9421 -1329.35 GPRESSAVG: 2477300 585.795 -3.84 154.085 0.119863 678.842 18.561 165.43 18.5739 -1321.09 ENERGY: 2477300 6468.9676 12372.1670 5005.0958 230.4299 -113609.8571 1359.1608 1.8848 0.0000 35193.1866 -52978.9646 308.3408 -88172.1512 -52790.5335 309.9725 -12287.9718 107.0586 455082.1657 -19.3950 -18.8178 SMD 2477400 -17.6481 -6.33393 -19.286 0 0 -38.2271 PRESSURE: 2477400 -11440 -152.047 528.316 -152.047 -12005.5 -106.369 536.851 -100.26 -13797.5 GPRESSURE: 2477400 547.628 -97.8845 271.387 -269.379 300.451 -61.1895 604.228 -62.7463 -1619.3 PRESSAVG: 2477400 639.832 50.4836 107.232 50.4836 633.435 21.3824 114.278 30.9741 -1333.92 GPRESSAVG: 2477400 645.36 30.8325 114.01 44.3163 628.603 27.9268 116.936 34.4688 -1337.65 ENERGY: 2477400 6415.0644 12385.4084 5001.4832 266.5576 -113728.7190 1320.1232 1.4060 0.0000 35437.3654 -52901.3108 310.4802 -88338.6763 -52711.3831 309.7844 -12414.3515 -257.0722 455797.7139 -20.2183 -21.2305 SMD 2477500 -17.3981 -6.58668 -19.2702 0 0 -44.0636 PRESSURE: 2477500 -11739.3 -386.534 2.40283 -386.534 -11817.7 -97.0383 3.8583 -95.956 -13529.3 GPRESSURE: 2477500 386.173 -50.4059 -15.7969 69.219 668.535 -149.778 157.007 -22.5249 -1193.92 PRESSAVG: 2477500 626.985 77.474 192.659 77.474 680.334 -73.5483 198.123 -71.2634 -1288.8 GPRESSAVG: 2477500 620.935 90.0669 194.846 72.3039 681.41 -68.4814 184.438 -70.4407 -1287.95 ENERGY: 2477500 6393.0743 12293.4093 5041.2651 246.6293 -113825.8326 1510.5729 0.1720 0.0000 35430.1443 -52910.5655 310.4169 -88340.7097 -52725.5375 310.0333 -12362.0802 -46.4027 455786.7624 6.1735 4.7987 SMD 2477600 -17.0139 -6.68761 -19.2893 0 0 -37.7707 PRESSURE: 2477600 -11735 -145.787 275.221 -145.787 -11646.3 23.5099 285.622 29.4788 -13505.7 GPRESSURE: 2477600 384.878 16.2046 307.471 -137.301 532.608 -41.4822 232.611 -86.5811 -1266.04 PRESSAVG: 2477600 529.046 -19.6606 53.8923 -19.6606 597.877 4.04766 58.6179 6.40032 -1163.32 GPRESSAVG: 2477600 531.486 -15.2819 49.7533 -21.0842 598.196 -5.95533 70.7723 18.5955 -1164.78 ENERGY: 2477600 6404.6027 12381.5142 5035.1244 240.7298 -113790.4681 1363.3799 0.7473 0.0000 35400.2360 -52964.1338 310.1549 -88364.3698 -52782.7590 310.4809 -12295.6781 -116.1830 456555.6369 -12.1330 -11.6983 SMD 2477700 -16.5047 -7.15887 -19.0478 0 0 -121.995 PRESSURE: 2477700 -11479.2 204.777 -40.57 204.777 -12302.4 160.049 -31.3228 182.808 -13271.3 GPRESSURE: 2477700 505.559 -39.306 -42.5576 70.9129 89.5876 122.416 68.4541 20.7831 -1332.73 PRESSAVG: 2477700 572.805 108.94 80.4286 108.94 673.536 -43.9517 90.3927 -32.08 -1197.02 GPRESSAVG: 2477700 569.839 98.6857 96.3015 107.644 671.196 -33.2484 90.6754 -35.8711 -1195.12 ENERGY: 2477700 6438.6848 12366.5675 5056.2234 251.9035 -113665.8448 1494.2780 1.3102 0.0000 35103.7188 -52953.1586 307.5570 -88056.8773 -52777.3656 309.9221 -12350.9866 -245.8603 456961.8918 16.4409 15.3066 SMD 2477800 -16.6095 -7.83279 -19.2679 0 0 -45.908 PRESSURE: 2477800 -11173.3 150.461 247.983 150.461 -11693.4 -186.92 257.068 -167.627 -12607.5 GPRESSURE: 2477800 1042.48 188.773 223.419 168.715 769.139 -137.173 92.7685 -221.982 -506.594 PRESSAVG: 2477800 461.403 35.6564 201.45 35.6564 595.607 14.981 208.565 39.129 -1138.63 GPRESSAVG: 2477800 465.936 44.8568 183.412 38.1098 596.768 16.0497 208.752 34.7726 -1142.17 ENERGY: 2477800 6277.5132 12432.6156 4994.7095 242.6345 -113739.9823 1431.4431 1.4550 0.0000 35321.7010 -53037.9104 309.4668 -88359.6114 -52852.1184 309.5112 -11824.7297 435.0087 456968.0802 -27.2060 -26.4884 SMD 2477900 -16.4966 -7.30435 -19.0823 0 0 -110.727 PRESSURE: 2477900 -11750.3 -114.874 240.745 -114.874 -12142 77.5104 253.127 94.5251 -13247.2 GPRESSURE: 2477900 613.266 -11.3963 155.101 -37.6517 529.27 16.3216 66.1636 120.051 -1091.16 PRESSAVG: 2477900 611.001 87.6426 136.615 87.6426 619.634 4.24533 147.482 24.8261 -1155.19 GPRESSAVG: 2477900 612.052 86.6924 141.921 94.6994 616.497 0.727195 148.801 28.859 -1153.18 ENERGY: 2477900 6293.6982 12156.5411 5012.8098 248.2812 -113703.4383 1482.1930 1.7144 0.0000 35424.1061 -53084.0944 310.3640 -88508.2005 -52892.2406 309.4509 -12379.8202 17.1236 457775.5520 25.1493 25.1228 SMD 2478000 -16.488 -6.78264 -18.9406 0 0 -160.278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2478000 -11611.2 36.9083 226.715 36.9083 -11511.1 -38.1441 230.479 -30.3889 -12912.4 GPRESSURE: 2478000 597.635 237.517 94.894 72.7029 440.103 3.70975 241.073 -85.4094 -1034.41 PRESSAVG: 2478000 559.799 -11.2154 226.51 -11.2154 602.761 60.7264 233.704 71.5828 -1156.25 GPRESSAVG: 2478000 560.341 -20.074 230.715 -13.0289 597.542 48.3962 230.164 69.7605 -1153.5 TIMING: 2478000 CPU: 27954, 0.0229434/step Wall: 27954, 0.0229434/step, 30.4701 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2478000 6411.1676 12399.0105 5019.7412 241.8284 -113641.6609 1500.0926 1.3269 0.0000 34991.0892 -53077.4044 306.5702 -88068.4936 -52895.8340 308.5233 -12011.5996 1.1081 456885.1933 2.1046 1.4616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2478000 WRITING COORDINATES TO DCD FILE AT STEP 2478000 WRITING COORDINATES TO RESTART FILE AT STEP 2478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2478000 FINISHED WRITING RESTART VELOCITIES SMD 2478100 -16.6304 -6.88798 -18.9504 0 0 -157.242 PRESSURE: 2478100 -11534.6 -155.73 80.2972 -155.73 -10579.6 -32.5153 90.9183 -30.0028 -12996.5 GPRESSURE: 2478100 855.483 63.5969 -20.3321 -31.7489 1200.59 4.66525 174.832 -96.392 -935.858 PRESSAVG: 2478100 659.436 14.52 106.161 14.52 590.001 -66.4811 113.328 -61.1808 -1236.06 GPRESSAVG: 2478100 662.316 28.1442 109.604 -0.412344 589.116 -50.5381 123.815 -67.8076 -1239.9 ENERGY: 2478100 6403.0485 12273.8369 5007.3721 245.3606 -114007.2054 1670.3170 0.5005 0.0000 35354.4754 -53052.2944 309.7539 -88406.7698 -52868.0965 309.4829 -11703.5915 373.4062 456497.9792 4.4604 3.8443 SMD 2478200 -16.9019 -7.05791 -19.1567 0 0 -85.9217 PRESSURE: 2478200 -11972.6 348.937 432.132 348.937 -11973.4 -95.8772 448.745 -85.232 -13178.5 GPRESSURE: 2478200 552.212 379.504 286.737 259.06 -3.06834 5.12612 248.101 -8.11121 -1223.76 PRESSAVG: 2478200 491.473 74.7481 202.437 74.7481 538.253 -37.5899 217.243 -29.3985 -1109.09 GPRESSAVG: 2478200 496.647 60.2616 192.027 93.55 542.68 -52.2916 207.517 -12.3928 -1105.6 ENERGY: 2478200 6440.6919 12304.0825 4988.0723 227.5136 -113935.0685 1395.3547 1.9095 0.0000 35393.5909 -53183.8531 310.0966 -88577.4440 -52996.7061 309.7819 -12374.8099 -224.8715 457049.3270 -26.4535 -22.0923 SMD 2478300 -17.3229 -7.15907 -19.4418 0 -0 12.7873 PRESSURE: 2478300 -11976.4 305.664 58.4541 305.664 -11662.1 -78.594 75.7061 -59.1451 -13211.1 GPRESSURE: 2478300 351.698 116.39 90.816 214.359 327.144 25.8313 22.9179 82.0741 -1349.56 PRESSAVG: 2478300 541.001 62.8674 133.167 62.8674 550.71 39.5557 151.557 55.748 -1116.13 GPRESSAVG: 2478300 539.485 66.7541 134.043 58.6259 552.33 47.2335 146.86 47.5529 -1115.74 ENERGY: 2478300 6426.5703 12371.2593 5007.8076 249.2905 -113482.9219 1282.7956 3.0036 0.0000 34871.7302 -53270.4647 305.5244 -88142.1949 -53086.5488 308.5717 -12283.1891 -223.5714 458180.5120 -8.1385 -7.9747 SMD 2478400 -18.0892 -7.06227 -19.5982 0 -0 66.783 PRESSURE: 2478400 -12030.5 379.777 37.9714 379.777 -11676.5 -271.218 51.5108 -264.957 -13844.1 GPRESSURE: 2478400 569.323 228.17 120.203 233.606 671.246 -404.382 201.71 -154.931 -1313.42 PRESSAVG: 2478400 505.958 195.537 86.4043 195.537 639.977 -38.0687 101.487 -24.6643 -1153.98 GPRESSAVG: 2478400 501.987 195.535 92.1259 198.21 634.569 -33.9535 103.692 -31.0895 -1150.5 ENERGY: 2478400 6394.2482 12220.0438 4938.6266 233.1100 -113839.2964 1521.8994 1.8412 0.0000 35202.4394 -53327.0877 308.4219 -88529.5271 -53137.0248 307.3751 -12517.0074 -24.2844 457085.4105 -2.6818 -4.6473 SMD 2478500 -18.4458 -6.25948 -19.3938 0 0 -4.60126 PRESSURE: 2478500 -11995.2 332.106 268.268 332.106 -11532.5 70.9021 286.168 79.2936 -13272 GPRESSURE: 2478500 348.243 139.751 68.7708 224.271 818.536 -30.798 49.643 -108.263 -1143.77 PRESSAVG: 2478500 429.431 145.714 132.417 145.714 733.523 -24.2063 146.162 -18.8968 -1222.32 GPRESSAVG: 2478500 432.219 137.604 122.47 143.072 737.293 -41.0153 161.08 -15.16 -1222.2 ENERGY: 2478500 6485.2586 12225.3655 5021.7112 257.4957 -113874.3615 1444.0603 2.2197 0.0000 35025.3678 -53412.8827 306.8705 -88438.2505 -53227.2369 308.3748 -12266.5673 7.6690 456739.7692 -19.7894 -17.5625 SMD 2478600 -18.9324 -5.744 -19.0634 0 0 -119.719 PRESSURE: 2478600 -11788.4 289.235 214.112 289.235 -11417.5 -18.2361 226.641 -12.17 -12668.7 GPRESSURE: 2478600 663.98 2.24584 271.097 49.5376 1019.34 99.8322 183.638 -15.3766 -692.324 PRESSAVG: 2478600 451.048 43.6079 83.0706 43.6079 608.706 8.56448 97.3121 17.8122 -1047.1 GPRESSAVG: 2478600 449.44 50.4862 78.9344 44.2067 608.583 18.3283 96.0937 22.2537 -1051.77 ENERGY: 2478600 6383.4352 12164.7516 5023.3717 241.1389 -113879.3847 1487.7081 2.2433 0.0000 35180.1709 -53396.5650 308.2268 -88576.7359 -53212.3322 308.5165 -11958.2070 330.3312 456211.7971 4.2195 2.0849 SMD 2478700 -19.164 -6.17011 -19.1888 0 0 -76.48 PRESSURE: 2478700 -11675.6 -236.518 -17.8073 -236.518 -11611.1 137.886 -12.2633 139.267 -13128.1 GPRESSURE: 2478700 576.062 -153.781 -51.7699 -168.616 769.573 229.722 107.819 298.963 -1174.22 PRESSAVG: 2478700 387.353 -27.3596 95.0166 -27.3596 651.959 80.3518 105.925 84.2645 -1076.85 GPRESSAVG: 2478700 389.31 -20.5917 108.487 -33.5797 649.265 83.7086 91.3401 76.0042 -1076.53 ENERGY: 2478700 6321.0503 12197.2673 5013.6687 254.0369 -113549.4337 1220.3328 0.6894 0.0000 35194.4915 -53347.8969 308.3522 -88542.3884 -53160.2348 308.4985 -12138.2572 57.1382 456177.7669 -12.5130 -12.6529 SMD 2478800 -18.9392 -6.17322 -19.2317 0 0 -61.9474 PRESSURE: 2478800 -11426.1 -290.517 576.862 -290.517 -11478.4 -270.103 583.999 -270.444 -13301.1 GPRESSURE: 2478800 712.919 -278.613 345.378 -185.405 710.42 -171.321 533.17 -205.806 -1427.16 PRESSAVG: 2478800 588.722 -65.9378 67.3569 -65.9378 618.601 22.93 76.4272 26.375 -1201.71 GPRESSAVG: 2478800 578.426 -62.9291 59.362 -65.7781 624.955 18.6331 72.6307 30.3664 -1200.19 ENERGY: 2478800 6478.7517 12120.5043 5011.7607 237.0426 -113707.6476 1424.8905 0.1802 0.0000 35159.6420 -53274.8755 308.0469 -88434.5176 -53090.8558 308.4239 -12068.5303 -1.2750 456168.9167 1.8712 1.0633 SMD 2478900 -18.8007 -6.43919 -19.2476 0 0 -56.7559 PRESSURE: 2478900 -11443.9 91.0187 545.9 91.0187 -11323.9 249.821 554.811 254.028 -13046.7 GPRESSURE: 2478900 686.348 -141.529 345.436 113.997 889.611 41.2297 421.315 29.6792 -1141.31 PRESSAVG: 2478900 514.337 25.0296 188.645 25.0296 560.972 -27.8965 197.153 -25.7222 -1107.97 GPRESSAVG: 2478900 531.076 16.3603 195.323 31.7908 561.847 -21.9395 202.101 -24.5731 -1122.88 ENERGY: 2478900 6331.0857 12214.1040 5032.3547 257.7428 -113963.9336 1523.1027 1.4353 0.0000 35419.3007 -53184.8076 310.3219 -88604.1083 -52998.5541 308.8704 -11938.1689 144.8834 456182.8649 -10.8863 -9.9855 SMD 2479000 -18.4756 -6.51792 -19.5185 0 -0 36.9805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2479000 -12246.5 215.099 457.678 215.099 -12325.6 124.445 470.124 128.306 -13306 GPRESSURE: 2479000 298.852 262.328 157.797 135.954 534.782 -76.1872 70.7703 -56.8767 -997.513 PRESSAVG: 2479000 545.149 -94.9998 135.665 -94.9998 613.402 -78.4666 147.009 -75.0024 -1089.5 GPRESSAVG: 2479000 549.282 -99.0591 132.745 -99.3889 615.528 -78.1784 137.697 -83.9287 -1079.69 TIMING: 2479000 CPU: 27976.9, 0.0228916/step Wall: 27976.9, 0.0228916/step, 30.395 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2479000 6426.4102 12263.4667 5013.5991 247.5027 -113603.6439 1236.8906 1.0514 0.0000 35275.3577 -53139.3654 309.0607 -88414.7231 -52954.7572 309.6832 -12626.0173 -54.6262 455436.6895 23.0175 28.3750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2479000 WRITING COORDINATES TO DCD FILE AT STEP 2479000 WRITING COORDINATES TO RESTART FILE AT STEP 2479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2479000 FINISHED WRITING RESTART VELOCITIES SMD 2479100 -18.3732 -6.4091 -19.4922 0 -0 27.5005 PRESSURE: 2479100 -11422.6 57.2778 251.534 57.2778 -11726.3 -228.424 260.818 -221.295 -13174.3 GPRESSURE: 2479100 931.669 -81.9452 67.266 -99.5037 614.703 -88.7633 250.866 -83.2392 -1133.67 PRESSAVG: 2479100 633.401 42.4397 122.105 42.4397 638.832 9.33451 132.95 14.4762 -1276.73 GPRESSAVG: 2479100 619.507 62.5251 121.966 39.7438 629.365 12.8906 138.943 22.9951 -1269.22 ENERGY: 2479100 6488.3713 12237.4422 4997.3010 259.3398 -113218.3604 999.3595 0.5479 0.0000 35002.1844 -53233.8144 306.6674 -88235.9988 -53039.8123 308.0210 -12107.7241 137.5663 455786.9898 -1.4992 -6.7816 SMD 2479200 -18.5311 -6.42206 -19.0999 0 0 -109.13 PRESSURE: 2479200 -11741.7 -42.3631 158.358 -42.3631 -11421.9 -170.931 174.765 -162.16 -12537.4 GPRESSURE: 2479200 652.262 -33.2012 194.447 7.43507 553.525 66.5829 58.8258 21.9722 -826.871 PRESSAVG: 2479200 545.636 -46.9397 100.625 -46.9397 563.907 0.291035 112.69 11.0334 -1107.52 GPRESSAVG: 2479200 543.384 -59.4333 103.421 -33.4435 559.361 -8.54175 110.7 19.2585 -1115.15 ENERGY: 2479200 6444.3339 12314.9425 5063.8055 255.5751 -113860.3031 1380.9992 1.0196 0.0000 35188.6238 -53211.0035 308.3008 -88399.6273 -53026.0618 308.4656 -11900.3091 126.3054 454601.5109 0.6752 -4.1351 LDB: ============= START OF LOAD BALANCING ============== 27989.1 LDB: ============== END OF LOAD BALANCING =============== 27989.1 SMD 2479300 -19.3728 -6.12377 -18.7014 0 0 -247.91 PRESSURE: 2479300 -12052.8 -254.388 61.1661 -254.388 -11415 -87.3236 114.878 -89.6319 -12686.7 GPRESSURE: 2479300 426.627 -3.28852 148.881 126.034 463.373 -202.311 71.2563 -8.58653 -824.724 PRESSAVG: 2479300 521.573 28.9189 34.5208 28.9189 644.593 94.2821 58.1369 102.825 -1175.69 GPRESSAVG: 2479300 531.475 32.5211 41.2404 36.3478 649.945 89.2628 53.6667 97.6927 -1161.91 ENERGY: 2479300 6456.7530 12315.3389 5021.3182 240.6955 -113561.8356 1394.6445 1.7030 0.0000 34919.2535 -53212.1290 305.9408 -88131.3824 -53032.2930 309.4864 -12051.5117 21.7587 455988.0702 -3.1745 6.5025 LDB: ============= START OF LOAD BALANCING ============== 27991.4 LDB: TIME 27991.4 LOAD: AVG 1.51469 MAX 1.54284 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23248 LDB: TIME 27991.4 LOAD: AVG 1.51469 MAX 1.54284 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23248 LDB: ============== END OF LOAD BALANCING =============== 27991.4 SMD 2479400 -18.7777 -6.11857 -19.0142 0 0 -139.578 PRESSURE: 2479400 -11661.4 -484.486 -160.025 -484.486 -10985.7 37.5825 -156.017 44.8534 -12929.7 GPRESSURE: 2479400 622.23 26.2157 -139.692 -256.847 940.922 181.973 -13.5304 13.8077 -1153.64 PRESSAVG: 2479400 403.006 61.7443 154.884 61.7443 654.301 50.3361 177.804 59.0666 -1075.57 GPRESSAVG: 2479400 396.67 63.9284 151.21 54.1216 659.785 59.2827 184.653 58.3628 -1085.12 ENERGY: 2479400 6424.7423 12282.8893 5045.8565 255.8789 -113751.6051 1495.9417 0.9682 0.0000 35136.0404 -53109.2878 307.8401 -88245.3282 -52927.8569 308.7278 -11858.9274 136.5039 455917.6071 -6.0880 -9.5542 SMD 2479500 -18.7419 -5.54184 -19.354 0 0 -21.8701 PRESSURE: 2479500 -12301.7 -404.53 124.881 -404.53 -11601.3 -412.468 132.065 -411.465 -14040.6 GPRESSURE: 2479500 121.693 -215.169 411.855 -232.583 546.699 -203.989 142.888 -287.092 -1585.92 PRESSAVG: 2479500 448.257 -74.3652 36.6167 -74.3652 751.775 68.9465 43.0185 72.4673 -1188.89 GPRESSAVG: 2479500 449.069 -80.6426 32.1929 -80.5686 754.148 58.9596 45.1576 80.3637 -1190.1 ENERGY: 2479500 6479.5493 12255.0748 5035.8351 257.8115 -113385.4021 1097.9635 0.9414 0.0000 35093.8981 -53164.3283 307.4709 -88258.2264 -52976.9847 308.8742 -12647.8781 -305.8433 454996.1752 3.7146 4.3714 SMD 2479600 -18.8971 -5.71769 -19.6122 0 -0 67.4692 PRESSURE: 2479600 -12102.6 18.385 -243.107 18.385 -11542.7 283.18 -237.386 284.108 -14064.6 GPRESSURE: 2479600 5.97442 161.964 -88.7682 134.62 469.243 181.265 -240.469 214.348 -1668.48 PRESSAVG: 2479600 399.45 31.2399 32.3512 31.2399 693.391 87.8998 55.3206 81.1707 -1072.05 GPRESSAVG: 2479600 396.697 32.0362 44.1975 29.7771 686.542 89.409 50.8046 73.5578 -1062.47 ENERGY: 2479600 6453.9167 12234.9805 5018.5618 250.5834 -113257.9806 982.2229 4.1067 0.0000 35133.1563 -53180.4524 307.8149 -88313.6087 -52992.4353 308.6887 -12569.9804 -397.7550 455447.9559 6.9289 6.9243 SMD 2479700 -18.874 -6.5596 -19.3196 0 0 -34.5316 PRESSURE: 2479700 -11484.2 -7.38888 -217.247 -7.38888 -12089.4 131.695 -216.283 145.841 -13624.2 GPRESSURE: 2479700 609.283 222.697 -106.121 386.613 437.333 86.243 -112.021 89.0273 -1247.64 PRESSAVG: 2479700 502.242 30.7105 23.5634 30.7105 719.155 20.0262 28.094 30.3765 -1186.84 GPRESSAVG: 2479700 504.001 36.0523 13.6445 24.0162 714.738 16.502 35.6729 30.0666 -1192.4 ENERGY: 2479700 6396.6686 12218.4480 4987.9776 246.7500 -113406.0855 1130.9311 3.9543 0.0000 35223.0539 -53198.3019 308.6025 -88421.3558 -53011.7113 308.9957 -12399.2806 -67.0066 455873.1031 11.5188 8.7785 SMD 2479800 -18.9383 -6.21103 -19.0008 0 0 -145.618 PRESSURE: 2479800 -11927 -165.665 230.583 -165.665 -11665.8 196.912 238.363 204.405 -13974.4 GPRESSURE: 2479800 533.592 68.6253 128.665 -22.604 426.253 40.3025 263.199 17.0102 -1582.92 PRESSAVG: 2479800 507.983 79.695 57.4355 79.695 682.673 2.49675 60.2263 12.7664 -1207.25 GPRESSAVG: 2479800 508.616 76.1467 56.2281 85.9239 678.561 8.48581 59.1999 10.3502 -1205.78 ENERGY: 2479800 6395.0897 12471.9181 5049.8087 233.6972 -113642.1664 1308.3726 2.2905 0.0000 35136.5326 -53044.4570 307.8444 -88180.9896 -52856.3943 308.6781 -12522.3801 -207.6929 456864.0344 -5.5316 -6.2015 SMD 2479900 -19.1341 -5.95151 -19.042 0 0 -131.68 PRESSURE: 2479900 -10783.5 -101.693 313.129 -101.693 -11157 260.2 331.322 263.212 -13239.4 GPRESSURE: 2479900 1260.67 -101.156 194.351 57.9306 946.269 161.111 33.8988 12.7504 -939.421 PRESSAVG: 2479900 613.859 121.675 88.7339 121.675 606.162 6.01642 101.294 10.7636 -1303.76 GPRESSAVG: 2479900 621.594 115.208 89.7136 118.818 611.136 2.04274 92.3324 15.9123 -1310.27 ENERGY: 2479900 6399.6708 12212.3039 5003.0513 247.0109 -113449.5974 1401.9731 1.3036 0.0000 35100.5039 -53083.7797 307.5288 -88184.2837 -52904.5449 309.5400 -11726.6415 422.5069 455210.6188 -27.9125 -25.8459 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2480000 -18.9496 -6.09178 -19.2337 0 0 -65.4291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2480000 -11303.6 299.823 204.401 299.823 -11408 15.4696 210.411 29.3354 -12942.6 GPRESSURE: 2480000 743.136 161.206 126.238 98.3832 867.418 129.411 -42.8942 11.1564 -961.644 PRESSAVG: 2480000 758.634 67.6118 26.6567 67.6118 611.848 60.5295 32.3116 73.7581 -1179.72 GPRESSAVG: 2480000 748.801 70.4851 30.6229 68.5912 615.323 62.7535 33.2861 69.1934 -1179.81 TIMING: 2480000 CPU: 27999.8, 0.0228944/step Wall: 27999.8, 0.0228944/step, 30.3924 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480000 6386.2753 12265.8145 4987.6665 248.0438 -113713.1667 1598.9335 0.9945 0.0000 35131.6098 -53093.8288 307.8013 -88225.4386 -52904.3560 309.0941 -11884.7202 216.3034 455593.0339 63.5861 61.4364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2480000 WRITING COORDINATES TO DCD FILE AT STEP 2480000 WRITING COORDINATES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART VELOCITIES SMD 2480100 -19.2235 -6.31397 -19.4223 0 0 -0.231159 PRESSURE: 2480100 -11967.3 208.957 -126.97 208.957 -11641.6 -118.633 -116.525 -100.238 -13403.2 GPRESSURE: 2480100 548.454 94.8534 -90.8858 66.8372 528.025 -195.341 86.4792 164.478 -1319.38 PRESSAVG: 2480100 674.974 1.98222 55.3085 1.98222 536.188 -106.185 70.0039 -91.8333 -1215.53 GPRESSAVG: 2480100 677.975 1.21085 44.9759 1.38946 532.812 -104.893 68.5449 -93.5302 -1208.05 ENERGY: 2480100 6390.3657 12256.5817 4971.3234 237.5673 -113704.9866 1569.1629 2.4411 0.0000 35300.8708 -52976.6738 309.2843 -88277.5445 -52780.9425 308.5714 -12337.3403 -80.9669 456315.6162 -1.4552 0.9130 SMD 2480200 -19.4192 -6.73311 -19.4716 0 -0 16.519 PRESSURE: 2480200 -11303.9 -350.422 146.899 -350.422 -11267.6 -357.661 158.958 -338.908 -13203.4 GPRESSURE: 2480200 998.602 -512.274 -48.6376 -99.4178 1051.73 -394.762 247.345 -222.856 -1144.91 PRESSAVG: 2480200 642.043 -19.3098 45.3414 -19.3098 728.859 -82.0571 61.0611 -64.992 -1395.49 GPRESSAVG: 2480200 647.21 -15.2769 48.1418 -12.093 724.925 -84.5099 68.6953 -53.35 -1397.9 ENERGY: 2480200 6365.6522 12341.8907 4998.0262 235.1216 -113968.3249 1724.4375 1.8167 0.0000 35301.3007 -53000.0794 309.2880 -88301.3800 -52812.3846 310.1870 -11925.0077 301.8060 455857.2701 -8.1958 -8.5886 SMD 2480300 -19.0437 -6.48734 -19.5164 0 -0 31.7444 PRESSURE: 2480300 -11282.3 467.843 -147.852 467.843 -11904.8 -201.298 -147.274 -180.409 -12871.8 GPRESSURE: 2480300 789.377 316.492 -138.817 253.81 718.32 -212.29 -160.538 -217.218 -832.347 PRESSAVG: 2480300 715.414 116.282 23.5713 116.282 539.376 -52.601 28.7968 -31.6814 -1334.56 GPRESSAVG: 2480300 702.843 110.98 27.998 108.492 546.583 -53.6349 19.7964 -36.0862 -1336.68 ENERGY: 2480300 6504.2222 12196.4667 5023.5874 249.6794 -113761.3732 1481.8357 1.0787 0.0000 35299.4476 -53005.0554 309.2718 -88304.5031 -52824.2612 309.9117 -12019.6263 225.1167 455910.5236 -26.5893 -29.0857 SMD 2480400 -18.9696 -5.84465 -19.428 0 -0 0.70997 PRESSURE: 2480400 -11717.5 303.673 404.172 303.673 -12150.5 192.441 410.624 203.804 -14120.5 GPRESSURE: 2480400 348.903 290.764 232.025 134.467 252.541 226.573 155.824 52.8222 -1827.51 PRESSAVG: 2480400 692.791 86.3273 68.8181 86.3273 547.787 -16.3682 73.8785 0.0200615 -1243.81 GPRESSAVG: 2480400 691.758 88.4001 70.1013 85.8618 550.064 -12.0094 81.1821 4.03243 -1241.01 ENERGY: 2480400 6530.3154 12222.3809 5022.2332 263.2117 -113496.5884 1270.5543 0.7431 0.0000 35184.0875 -53003.0624 308.2611 -88187.1499 -52817.2373 308.8813 -12662.8309 -408.6873 456224.8351 -1.0771 0.2692 SMD 2480500 -18.716 -5.90621 -19.187 0 0 -83.3769 PRESSURE: 2480500 -11625.5 -35.1363 238.278 -35.1363 -11483 159.512 230.502 163.417 -13173.4 GPRESSURE: 2480500 667.228 13.891 183.269 -69.3162 855.815 129.921 17.3709 -148.689 -1044.26 PRESSAVG: 2480500 680.427 31.9618 70.2594 31.9618 645.125 -25.0117 66.7602 -16.3679 -1252.15 GPRESSAVG: 2480500 688.578 38.9467 64.9992 37.7498 633.523 -33.4357 55.7977 -15.8335 -1254.01 ENERGY: 2480500 6418.2144 12360.5388 5040.2169 269.9853 -113675.7217 1389.2961 0.9062 0.0000 35080.6996 -53115.8644 307.3553 -88196.5640 -52930.7599 308.9148 -12093.9664 159.5934 454856.1594 24.4678 22.6966 SMD 2480600 -18.8454 -6.01999 -19.0423 0 0 -133.974 PRESSURE: 2480600 -11626.3 10.5096 -39.6861 10.5096 -11785.8 250.555 -43.3744 254.036 -13397.9 GPRESSURE: 2480600 647.488 140.815 -145.352 155.32 570.411 -19.1322 -50.6147 158.119 -1217.25 PRESSAVG: 2480600 776.742 16.9787 -18.0086 16.9787 584.444 88.0137 -22.0185 89.0949 -1356.86 GPRESSAVG: 2480600 778.438 18.2163 -13.4244 14.7089 589.869 95.0687 -11.5393 86.5036 -1355.41 ENERGY: 2480600 6467.9503 12342.1283 5034.3726 241.8747 -113699.4408 1166.7787 0.9320 0.0000 35336.0908 -53109.3134 309.5929 -88445.4042 -52922.9065 308.9752 -12269.9882 0.2158 455054.3824 1.4413 4.3005 SMD 2480700 -18.8466 -5.92283 -18.8793 0 0 -190.946 PRESSURE: 2480700 -11563.2 4.64917 -174.682 4.64917 -10991.6 410.3 -175.026 414.372 -13090.3 GPRESSURE: 2480700 713.796 -59.2011 -77.845 -3.65378 1478.39 226.221 -190.879 252.331 -823.416 PRESSAVG: 2480700 554.62 30.5821 37.1445 30.5821 666.167 -21.5153 38.8901 -17.7257 -1190.18 GPRESSAVG: 2480700 549.994 29.9657 36.465 36.8546 671.887 -28.8126 37.7787 -18.4319 -1198.52 ENERGY: 2480700 6456.0193 12249.5329 4996.0512 235.8832 -113850.5649 1496.4203 0.4485 0.0000 35378.2687 -53037.9407 309.9624 -88416.2094 -52855.4381 310.4614 -11881.6912 456.2557 454537.5113 10.2017 7.7871 SMD 2480800 -18.6736 -5.8062 -19.0331 0 0 -137.874 PRESSURE: 2480800 -11193.5 -252.129 262.207 -252.129 -11653.8 -96.5786 257.216 -85.1984 -13362.2 GPRESSURE: 2480800 723.153 -195.184 93.8 -372.227 746.197 32.9573 104.666 -80.196 -998.452 PRESSAVG: 2480800 593.476 -22.8852 145.384 -22.8852 715.882 42.4864 144.294 50.0581 -1286.32 GPRESSAVG: 2480800 588.155 -23.0706 159.966 -29.9919 707.881 62.7706 136.032 37.5817 -1278.25 ENERGY: 2480800 6368.9449 12351.5176 4987.1721 251.5732 -113667.7860 1263.4400 0.7885 0.0000 35524.0694 -52920.2803 311.2398 -88444.3496 -52732.1991 310.2866 -12069.8304 156.9660 454868.2702 7.6788 5.9292 SMD 2480900 -19.0512 -6.26353 -19.307 0 0 -43.0661 PRESSURE: 2480900 -11577.1 -162.262 352.742 -162.262 -11490.3 -275.492 347.013 -256.61 -13656.5 GPRESSURE: 2480900 617.85 32.0758 290.377 -5.88318 333.996 -160.263 431.504 -158.927 -1524.18 PRESSAVG: 2480900 587.266 -2.34414 100.594 -2.34414 657.09 -11.7508 106.568 -0.672187 -1214.53 GPRESSAVG: 2480900 594.3 -9.13786 97.8784 1.984 656.262 -21.5153 115.699 8.2993 -1223.73 ENERGY: 2480900 6471.5185 12240.9502 5001.6613 241.9108 -113072.3227 896.7536 1.7832 0.0000 35197.8843 -53019.8608 308.3820 -88217.7451 -52827.5806 310.0339 -12241.3285 -190.7772 455980.8057 9.9419 8.9434 SMD 2481000 -19.1306 -6.52657 -19.4294 0 0 -0.911281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2481000 -11152.1 -93.2223 356.577 -93.2223 -10942.5 49.0868 358.147 59.9593 -13814.1 GPRESSURE: 2481000 757.974 -38.1072 96.2146 -37.5115 1090.24 81.3228 406.729 6.61546 -1399.27 PRESSAVG: 2481000 537.04 40.1976 200.132 40.1976 625.502 84.7453 202.449 99.0512 -1254 GPRESSAVG: 2481000 541.361 46.1619 187.387 31.6062 622.632 79.9739 210.409 94.9972 -1246.76 TIMING: 2481000 CPU: 28022.7, 0.0229192/step Wall: 28022.7, 0.0229192/step, 30.4189 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2481000 6401.3999 12308.2764 4992.7195 244.3160 -113550.4757 1198.5141 2.5446 0.0000 35303.2807 -53099.4245 309.3054 -88402.7052 -52908.4187 309.5016 -11969.5632 149.6483 454424.3571 -30.4863 -27.5897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2481000 WRITING COORDINATES TO DCD FILE AT STEP 2481000 WRITING COORDINATES TO RESTART FILE AT STEP 2481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2481000 FINISHED WRITING RESTART VELOCITIES SMD 2481100 -19.0985 -6.17201 -19.3267 0 0 -36.9307 PRESSURE: 2481100 -11484.5 187.463 193.279 187.463 -11523.4 274.561 205.875 287.847 -13579.4 GPRESSURE: 2481100 493.767 153.736 229.406 205.781 683.309 115.895 -4.4876 388.463 -1159.86 PRESSAVG: 2481100 649.464 -34.549 85.3816 -34.549 717.746 38.9845 93.1834 52.2173 -1326.56 GPRESSAVG: 2481100 653.606 -46.7116 76.3404 -32.0712 715.745 31.5587 86.9987 48.7506 -1324.21 ENERGY: 2481100 6537.3426 12374.5384 5065.3350 258.7017 -113632.8177 1158.2317 2.2883 0.0000 35063.5655 -53172.8145 307.2052 -88236.3801 -52986.9619 308.5876 -12195.7315 5.7372 454603.9998 13.5491 15.0478 SMD 2481200 -18.9712 -6.41466 -19.1676 0 0 -92.5513 PRESSURE: 2481200 -12062.1 269.318 426.033 269.318 -11941.9 -16.0451 429.176 -2.75147 -14147.9 GPRESSURE: 2481200 238.974 26.0652 407.142 116.793 214.689 -148.308 394.413 -2.8541 -1779.8 PRESSAVG: 2481200 545.582 34.8692 193.943 34.8692 775.293 16.2409 198.349 29.7835 -1276.65 GPRESSAVG: 2481200 545.98 47.8365 202.017 29.3007 790.772 25.696 190.065 33.7293 -1287.92 ENERGY: 2481200 6317.0986 12535.5770 5038.0093 245.1556 -113814.7909 1247.8433 1.2511 0.0000 35266.3079 -53163.5481 308.9815 -88429.8560 -52976.6223 309.4409 -12717.2914 -442.0456 454899.5416 14.7419 16.2779 SMD 2481300 -19.1058 -6.16764 -19.2208 0 0 -74.4035 PRESSURE: 2481300 -11769.3 -48.637 234.899 -48.637 -11265 -368.327 257.518 -365.988 -13707.2 GPRESSURE: 2481300 772.237 -51.6777 156.579 -128.734 775.185 -423.382 -62.5446 -237.225 -1233.46 PRESSAVG: 2481300 658.893 12.9791 112.748 12.9791 635.882 -1.65441 120.568 9.96369 -1314.1 GPRESSAVG: 2481300 656.488 -3.32382 105.427 24.1026 619.541 -13.6405 129.318 17.1834 -1299.66 ENERGY: 2481300 6432.1142 12316.3936 4965.5628 238.2621 -113868.3180 1462.2255 0.8792 0.0000 35352.3605 -53100.5201 309.7354 -88452.8806 -52916.1010 310.3357 -12247.1615 104.6549 454180.5418 -6.4428 -7.8755 SMD 2481400 -18.6897 -6.10631 -19.0203 0 0 -144.401 PRESSURE: 2481400 -12081.1 -449.376 324.894 -449.376 -11387.5 5.70589 336.759 8.40425 -13537.7 GPRESSURE: 2481400 714.594 -303.348 62.1988 -244.502 790.074 17.4067 250.838 -1.801 -1194.21 PRESSAVG: 2481400 638.904 -57.3411 7.11979 -57.3411 633.515 -24.7662 32.6843 -23.6667 -1333.1 GPRESSAVG: 2481400 635.786 -34.9304 24.9989 -57.1228 642.18 -8.94787 20.4918 -20.0201 -1339.95 ENERGY: 2481400 6433.0076 12293.4418 4995.9140 229.0570 -113687.1809 1324.0524 0.5799 0.0000 35253.0817 -53158.0467 308.8656 -88411.1284 -52972.4105 309.2917 -12335.4529 103.4846 454190.1005 -20.2286 -20.6618 SMD 2481500 -18.5295 -6.35029 -18.9011 0 0 -186.172 PRESSURE: 2481500 -12135.7 72.7192 790.104 72.7192 -11653.8 -128.335 802.63 -117.051 -13479.7 GPRESSURE: 2481500 539.013 125.444 476.364 106.382 396.254 1.66237 548.296 -102.787 -1260.94 PRESSAVG: 2481500 621.034 -40.2365 6.37764 -40.2365 605.62 -12.2169 17.3735 -3.37414 -1212.79 GPRESSAVG: 2481500 619.142 -48.7705 -1.89903 -45.0575 602.48 -8.95687 18.3425 -19.2224 -1213.9 ENERGY: 2481500 6421.0698 12418.4834 5014.1704 249.8709 -113607.0856 1160.5342 0.5471 0.0000 35131.5162 -53210.8936 307.8005 -88342.4097 -53022.9313 309.2190 -12423.0666 -108.5571 454700.5192 4.6206 2.5739 SMD 2481600 -18.6636 -5.70056 -18.9229 0 0 -178.945 PRESSURE: 2481600 -12031.3 -116.513 -388.95 -116.513 -11228.6 110.729 -376.008 118.773 -13631.1 GPRESSURE: 2481600 387.469 -64.1834 -330.187 -131.689 738.654 -103.71 -333.382 111.352 -1209.25 PRESSAVG: 2481600 575.846 16.5081 39.313 16.5081 745.616 -39.8704 53.8849 -31.5201 -1241.73 GPRESSAVG: 2481600 579.278 21.2128 42.9895 8.65117 744.774 -45.4184 63.6802 -26.3497 -1243.35 ENERGY: 2481600 6389.3914 12285.0806 4987.1209 243.7347 -113479.6936 1192.7099 0.5562 0.0000 35094.1051 -53286.9948 307.4727 -88381.0999 -53103.3207 308.8555 -12297.0084 -27.7103 454047.0442 26.5772 26.9022 SMD 2481700 -18.9551 -5.96725 -19.3531 0 0 -29.8526 PRESSURE: 2481700 -11824.9 -118.195 -63.2374 -118.195 -11925.8 155.05 -54.5703 161.79 -14166.3 GPRESSURE: 2481700 308.164 2.23283 -103.979 25.9058 199.064 44.0085 -308.432 -186.083 -1704.84 PRESSAVG: 2481700 554.579 3.76384 80.4385 3.76384 704.039 -32.7602 92.2667 -26.905 -1272.03 GPRESSAVG: 2481700 545.09 -3.6344 75.2196 16.65 714.174 -35.1893 94.0109 -25.9675 -1265.66 ENERGY: 2481700 6432.1081 12304.2705 5003.4756 252.3519 -113816.3042 1217.3911 0.4499 0.0000 35290.6694 -53315.5876 309.1949 -88606.2570 -53120.6684 308.9671 -12638.9888 -399.2028 453871.7534 -4.4690 -2.1328 SMD 2481800 -19.1287 -6.40666 -19.2894 0 0 -52.3107 PRESSURE: 2481800 -10914.6 -60.0927 398.238 -60.0927 -11325.8 -340.482 404.956 -326.628 -12445.9 GPRESSURE: 2481800 1114.55 -151.217 43.9262 -41.4328 895.745 -217.676 91.9464 -223.428 -254.006 PRESSAVG: 2481800 643.97 68.2429 28.3771 68.2429 760.082 -82.1503 39.3953 -76.1613 -1341.15 GPRESSAVG: 2481800 648.203 77.3653 35.1952 56.1465 763.008 -80.6973 22.9065 -79.8478 -1341.57 ENERGY: 2481800 6431.1025 12372.3251 4987.3711 254.7770 -113888.3370 1479.0298 0.8578 0.0000 35060.2246 -53302.6490 307.1759 -88362.8736 -53113.4812 309.1198 -11562.0856 585.4287 453031.7390 20.9657 23.2139 SMD 2481900 -19.1265 -6.45775 -18.9706 0 0 -163.413 PRESSURE: 2481900 -12292.2 -47.8787 16.8309 -47.8787 -12382.2 -464.407 27.2639 -443.593 -13767.3 GPRESSURE: 2481900 72.0112 -28.9693 108.224 -45.7321 48.5675 -398.417 162.392 -213.565 -1642.9 PRESSAVG: 2481900 569.072 -21.8952 104.846 -21.8952 638.042 -150.6 114.515 -129.466 -1235.15 GPRESSAVG: 2481900 569.57 -38.9248 100.228 -8.35706 630.031 -148.017 122.112 -131.511 -1236.47 ENERGY: 2481900 6465.2220 12235.2908 5006.1223 241.6822 -113640.0161 1179.3500 1.1973 0.0000 35249.9990 -53261.1525 308.8386 -88511.1515 -53073.7265 308.1176 -12813.9323 -507.4418 455104.6505 -9.3468 -12.2887 SMD 2482000 -18.953 -6.16513 -19.1047 0 0 -117.179 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2482000 -11063.8 161.875 -32.3795 161.875 -11590.3 201.219 -26.2363 221.439 -12602.2 GPRESSURE: 2482000 1240.74 127.136 -32.2533 133.799 887.438 242.817 -11.9426 368.197 -547.365 PRESSAVG: 2482000 590.798 -51.077 -15.8839 -51.077 666.252 29.2827 -9.38286 47.5777 -1200.7 GPRESSAVG: 2482000 589.325 -33.4758 -13.8927 -54.2175 675.442 19.2014 -7.15 57.3028 -1201.4 TIMING: 2482000 CPU: 28045.5, 0.0228123/step Wall: 28045.5, 0.0228123/step, 30.2706 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2482000 6426.3339 12478.7989 4975.2308 229.6301 -114046.7611 1513.7399 0.9648 0.0000 35149.1938 -53272.8688 307.9554 -88422.0626 -53085.0218 309.0809 -11752.1163 526.9377 453835.7950 18.7822 21.1226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2482000 WRITING COORDINATES TO DCD FILE AT STEP 2482000 WRITING COORDINATES TO RESTART FILE AT STEP 2482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2482000 FINISHED WRITING RESTART VELOCITIES SMD 2482100 -18.6045 -6.38422 -19.4407 0 0 -0.784971 PRESSURE: 2482100 -11343.8 322.607 -72.832 322.607 -11806.6 -189.635 -72.3887 -175.177 -13226 GPRESSURE: 2482100 955.848 238.125 -280.496 261.5 725.541 100.694 61.2957 35.4907 -843.871 PRESSAVG: 2482100 645.457 -19.7622 -20.2382 -19.7622 608.199 -29.3554 -14.5226 -13.196 -1321.61 GPRESSAVG: 2482100 646.958 -21.1487 -21.3128 -17.5701 598.515 -19.3965 -13.5255 -19.8523 -1315.21 ENERGY: 2482100 6310.0478 12339.4069 4952.2611 248.8692 -113847.4627 1459.9083 1.3693 0.0000 35271.9017 -53263.6984 309.0305 -88535.6001 -53073.0917 308.5738 -12125.4935 279.1725 454382.7896 -22.6529 -23.2471 SMD 2482200 -18.8509 -6.70692 -19.2631 0 0 -62.8591 PRESSURE: 2482200 -12138.9 87.0435 -41.0795 87.0435 -12266.7 250.028 -38.3086 263.74 -13179.7 GPRESSURE: 2482200 214.3 -16.4413 -71.3761 314.649 259.369 185.335 -112.466 275.065 -1235 PRESSAVG: 2482200 603.807 21.5028 25.6298 21.5028 590.335 -3.64658 29.395 14.2411 -1230.13 GPRESSAVG: 2482200 598.456 12.8035 24.1156 19.9809 590.319 -2.23713 31.491 6.9596 -1229.83 ENERGY: 2482200 6448.0765 12376.8606 4992.4982 255.4786 -113930.7522 1389.6579 1.1531 0.0000 35107.9034 -53359.1239 307.5936 -88467.0273 -53172.8190 309.1653 -12528.4483 -253.7766 455334.8463 -11.9967 -13.6833 SMD 2482300 -18.906 -6.40606 -19.171 0 0 -95.1948 PRESSURE: 2482300 -11158.4 -84.2457 186.431 -84.2457 -11609.4 70.2454 187.575 83.6983 -13114.4 GPRESSURE: 2482300 1034.67 63.16 129.045 51.2321 888.363 -208.229 153.143 -13.1612 -1096.56 PRESSAVG: 2482300 646.009 -144.696 8.27202 -144.696 699.406 -5.48035 11.2149 10.9931 -1237.59 GPRESSAVG: 2482300 656.343 -135.489 2.53034 -141.455 697.307 -5.92614 9.32747 11.8185 -1246.31 ENERGY: 2482300 6377.1057 12367.8092 4972.7857 257.3746 -113440.0887 1260.1910 1.2941 0.0000 34893.7024 -53309.8260 305.7169 -88203.5284 -53120.9126 308.1770 -11960.7335 275.4933 454974.2813 35.9425 35.7811 SMD 2482400 -19.1605 -6.69947 -18.8195 0 0 -217.656 PRESSURE: 2482400 -11738 -155.404 236.522 -155.404 -11713.6 -20.0458 238.794 -5.66626 -13350.7 GPRESSURE: 2482400 628.003 61.592 335.937 231.555 466.484 -140.844 221.802 -60.7998 -1184.04 PRESSAVG: 2482400 630.938 -117.977 -8.772 -117.977 590.204 -16.882 -8.03235 -5.45689 -1331.67 GPRESSAVG: 2482400 631.843 -122.074 3.47431 -110.192 593.905 -20.303 -5.20366 3.9617 -1330.34 ENERGY: 2482400 6406.5312 12293.9762 4964.3016 232.3472 -113403.3207 1158.4308 2.2604 0.0000 35034.6195 -53310.8539 306.9515 -88345.4734 -53129.2318 308.0538 -12267.4331 -29.8496 455211.8820 -36.8427 -34.8630 SMD 2482500 -19.0731 -6.5019 -18.9503 0 0 -172.539 PRESSURE: 2482500 -11629.9 -295.954 414.554 -295.954 -11156.6 -20.3582 427.086 -6.81763 -13798.4 GPRESSURE: 2482500 898.913 -112.886 294 14.7983 1106.67 6.2642 90.6688 82.3729 -1494.41 PRESSAVG: 2482500 593.358 -144.641 46.6134 -144.641 626.838 76.2533 53.9833 90.2983 -1202.65 GPRESSAVG: 2482500 586.322 -154.386 31.4308 -151.95 623.76 83.1394 53.2693 85.4768 -1200.09 ENERGY: 2482500 6404.6599 12377.7915 4970.1843 266.6732 -113794.1277 1352.0882 1.5651 0.0000 35132.3859 -53288.7795 307.8081 -88421.1654 -53103.5019 308.4779 -12194.9785 170.3888 454593.4914 5.8476 3.3297 SMD 2482600 -18.8931 -6.33464 -19.3037 0 0 -50.1163 PRESSURE: 2482600 -12101.3 -747.79 207.794 -747.79 -11937.8 -145.049 220.675 -142.1 -13817.4 GPRESSURE: 2482600 621.301 -463.953 -38.7202 -406.459 237.546 13.25 -52.9779 33.2716 -1366.4 PRESSAVG: 2482600 760.072 -186.209 81.3078 -186.209 693.399 -71.2756 96.1144 -60.611 -1354 GPRESSAVG: 2482600 750.747 -162.952 83.2323 -187.151 696.104 -81.7796 88.5382 -58.405 -1348.82 ENERGY: 2482600 6457.0558 12173.6697 5017.7110 259.4792 -113816.8051 1366.4391 1.6481 0.0000 35211.9936 -53328.8086 308.5056 -88540.8023 -53146.9558 308.3351 -12618.8456 -169.1840 454516.8607 33.1558 32.6785 SMD 2482700 -18.8624 -5.96101 -19.422 0 0 -9.39693 PRESSURE: 2482700 -11323.8 -115.886 -46.2674 -115.886 -11189 -144.285 -23.7524 -140.837 -12457.4 GPRESSURE: 2482700 987.077 95.6022 -97.3972 210.924 840.064 -19.0496 -75.5992 164.369 -684.312 PRESSAVG: 2482700 644.167 -124.556 -63.2168 -124.556 592.605 -44.1709 -47.7723 -40.6588 -1248.98 GPRESSAVG: 2482700 647.339 -134.186 -54.1935 -129.643 588.435 -44.4158 -39.565 -33.6323 -1254.36 ENERGY: 2482700 6414.2055 12260.7868 4976.8376 255.4765 -113616.1041 1392.6345 1.2244 0.0000 35099.3746 -53215.5641 307.5189 -88314.9387 -53028.9963 308.2125 -11656.7450 380.9430 455397.7435 -4.0697 -6.1946 SMD 2482800 -18.8683 -5.83462 -19.301 0 0 -51.759 PRESSURE: 2482800 -11566.7 -212.221 325.945 -212.221 -11755.3 -253.65 366.195 -249.588 -13107.4 GPRESSURE: 2482800 570.829 -27.8179 291.775 -62.3562 508.012 -208.959 26.8166 -264.319 -1278.41 PRESSAVG: 2482800 683.384 -61.5855 96.4042 -61.5855 643.899 18.0887 113.845 30.3628 -1307.81 GPRESSAVG: 2482800 687.046 -59.6237 99.9589 -59.2492 646.324 21.6497 107.144 25.6933 -1303.52 ENERGY: 2482800 6408.9234 12285.7703 4976.1791 230.7028 -113756.7131 1286.6657 1.9740 0.0000 35372.1044 -53194.3934 309.9084 -88566.4978 -53003.3188 308.8995 -12143.1162 -66.5237 455194.3240 6.4926 9.9502 SMD 2482900 -18.4146 -6.00593 -19.339 0 0 -38.8968 PRESSURE: 2482900 -11796.7 -207.234 84.4623 -207.234 -12088 48.7761 88.7785 67.1986 -13121 GPRESSURE: 2482900 227.683 -214.509 143.97 -37.8841 96.2051 -123.613 -96.2224 -3.95277 -1329.17 PRESSAVG: 2482900 625.201 -122.469 49.6914 -122.469 594.71 25.7386 66.4112 38.3478 -1253.14 GPRESSAVG: 2482900 625.011 -131.198 41.7779 -119.834 592.782 22.4204 71.2671 42.2702 -1254.84 ENERGY: 2482900 6447.2512 12295.3569 4941.4727 226.5380 -113556.5637 1073.8298 0.8525 0.0000 35401.1363 -53170.1263 310.1627 -88571.2626 -52983.7329 309.6811 -12335.1944 -335.0925 456441.8208 -11.0755 -12.3484 SMD 2483000 -18.5523 -5.78766 -18.9227 0 0 -183.88 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2483000 -11380.4 -549.971 348.049 -549.971 -11517.1 96.1591 358.048 122.103 -13579.3 GPRESSURE: 2483000 800.376 -226.113 195.692 -342.466 809.555 -35.9943 -13.2145 112.809 -1166.07 PRESSAVG: 2483000 680.982 -124.894 88.2456 -124.894 712.658 2.7804 95.2921 30.2462 -1412.54 GPRESSAVG: 2483000 677.98 -128.224 91.2822 -133.46 718.102 -1.97899 93.616 21.5485 -1410.11 TIMING: 2483000 CPU: 28068.4, 0.0228478/step Wall: 28068.4, 0.0228478/step, 30.3114 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2483000 6422.3506 12306.4681 4933.9391 255.4859 -113805.8560 1382.6235 2.3036 0.0000 35162.1911 -53340.4942 308.0692 -88502.6853 -53151.4141 309.6619 -12158.9260 147.9542 455049.9437 -6.2999 -4.6755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2483000 WRITING COORDINATES TO DCD FILE AT STEP 2483000 WRITING COORDINATES TO RESTART FILE AT STEP 2483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2483000 FINISHED WRITING RESTART VELOCITIES SMD 2483100 -18.6598 -6.03476 -19.1806 0 0 -94.6284 PRESSURE: 2483100 -11694.5 -522.091 292.379 -522.091 -11549.5 172.029 294.357 184.056 -14011.9 GPRESSURE: 2483100 647.397 -120.546 102.888 -168.068 834.088 97.4922 263.585 80.6949 -1473.39 PRESSAVG: 2483100 550.665 -186.269 81.1511 -186.269 569.446 41.1667 93.4032 54.4094 -1185.12 GPRESSAVG: 2483100 555.323 -181.54 85.1694 -169.3 565.591 50.8199 91.4776 62.2376 -1190.66 ENERGY: 2483100 6540.6469 12258.5092 4989.6622 256.5562 -113712.5977 1318.3650 2.0594 0.0000 35078.1985 -53268.6003 307.3334 -88346.7988 -53080.4727 308.6229 -12418.6355 2.6969 455604.4084 -21.6712 -23.2503 SMD 2483200 -18.4643 -6.49303 -19.2771 0 0 -61.4575 PRESSURE: 2483200 -11074.9 130.095 170.427 130.095 -11545 -437.363 166.572 -436.506 -13502.8 GPRESSURE: 2483200 1088.37 257.065 25.4375 234.811 994.628 -381.287 203.71 -464.613 -1133.82 PRESSAVG: 2483200 832.572 -113.201 74.5174 -113.201 560.691 25.6517 70.943 31.4472 -1302.8 GPRESSAVG: 2483200 828.954 -110.783 71.0789 -121.96 563.831 28.3938 77.3767 18.3222 -1302.29 ENERGY: 2483200 6555.5773 12250.1860 4996.8362 250.1772 -113649.5714 1211.2250 1.5943 0.0000 35082.8069 -53301.1685 307.3737 -88383.9754 -53122.8199 308.3303 -12040.8728 316.3905 454309.3074 30.1560 30.1652 LDB: ============= START OF LOAD BALANCING ============== 28080.6 LDB: ============== END OF LOAD BALANCING =============== 28080.6 SMD 2483300 -18.2608 -6.30126 -19.1379 0 0 -110.162 PRESSURE: 2483300 -11357 -412.123 -71.8295 -412.123 -12003.5 46.6174 -68.0885 51.0229 -13021.5 GPRESSURE: 2483300 603.178 -231.906 1.07338 -316.497 305.337 -7.4742 -50.8306 93.5121 -1093.73 PRESSAVG: 2483300 769.255 -81.8771 145.951 -81.8771 434.612 -36.6266 147.469 -33.66 -1238.12 GPRESSAVG: 2483300 765.578 -80.2733 145.536 -74.1718 434.238 -35.4117 138.076 -24.6699 -1228.74 ENERGY: 2483300 6389.7532 12314.6896 5016.6776 257.6908 -113314.1755 1124.0904 1.1581 0.0000 34950.2090 -53259.9068 306.2120 -88210.1158 -53071.7524 308.1153 -12127.3610 -61.7392 456302.7272 -11.4179 -9.6409 LDB: ============= START OF LOAD BALANCING ============== 28082.9 LDB: TIME 28082.9 LOAD: AVG 1.5097 MAX 1.54359 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22695 LDB: TIME 28082.9 LOAD: AVG 1.5097 MAX 1.54359 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22695 LDB: ============== END OF LOAD BALANCING =============== 28082.9 SMD 2483400 -18.5419 -6.40215 -19.3453 0 0 -38.4461 PRESSURE: 2483400 -11534.6 -194.007 282.657 -194.007 -12179 -285.354 289.641 -294.081 -13208.5 GPRESSURE: 2483400 632.322 -104.367 73.7607 -331.412 442.657 -147.791 337.29 -34.9666 -1138.82 PRESSAVG: 2483400 722.129 -86.1265 7.36412 -86.1265 436.78 29.4757 15.1863 26.9894 -1120.32 GPRESSAVG: 2483400 723.161 -86.5099 4.72144 -98.019 438.933 25.9931 21.7055 21.53 -1122.75 ENERGY: 2483400 6415.2094 12286.9640 5026.7488 242.8605 -113330.9179 966.1699 1.6743 0.0000 35079.6700 -53311.6210 307.3463 -88391.2910 -53124.9068 307.9248 -12307.3838 -21.2792 456499.8923 12.8644 13.1133 SMD 2483500 -18.6684 -6.42227 -19.8046 0 -0 120.749 PRESSURE: 2483500 -11112.7 -396.162 46.7229 -396.162 -11687 -105.823 50.7353 -117.251 -13653.4 GPRESSURE: 2483500 684.058 -241.109 90.3496 -256.886 735.965 -109.429 50.5411 -61.5643 -1519.24 PRESSAVG: 2483500 767.217 21.7492 33.104 21.7492 463.737 -63.9712 39.9384 -75.5855 -1256.38 GPRESSAVG: 2483500 766.6 21.9843 29.5937 28.4818 452.027 -59.405 40.7237 -63.2921 -1263.42 ENERGY: 2483500 6349.0378 12360.9913 4942.8858 254.2308 -113605.7435 1256.7880 0.7834 0.0000 35094.0614 -53346.9649 307.4723 -88441.0264 -53160.0044 308.0308 -12151.0597 -33.0718 456650.4435 -8.4749 -14.9324 SMD 2483600 -18.8645 -6.6795 -19.7115 0 -0 88.0716 PRESSURE: 2483600 -11559.8 -117.834 8.447 -117.834 -12077.6 26.3421 8.11666 20.9298 -13390.4 GPRESSURE: 2483600 445.817 -241.983 133.334 19.0947 145.395 -130.593 99.7389 -81.7948 -1124.04 PRESSAVG: 2483600 709.481 21.2098 107.337 21.2098 437.919 12.5615 108.304 6.24159 -1184.65 GPRESSAVG: 2483600 706.496 19.1816 106.598 16.2246 435.15 3.95888 105.433 1.52518 -1184.6 ENERGY: 2483600 6418.1215 12138.5652 4979.2154 245.1711 -113250.2663 1163.8222 0.2573 0.0000 34950.4812 -53354.6325 306.2144 -88305.1136 -53161.8240 307.5851 -12342.5886 -177.6100 457351.6525 -12.4169 -14.3199 SMD 2483700 -18.9206 -6.4389 -19.4325 0 0 -9.19676 PRESSURE: 2483700 -10926.6 -216.923 141.387 -216.923 -11636.1 12.4243 142.773 8.61624 -13065 GPRESSURE: 2483700 910.576 -83.8754 60.3197 -118.822 559.175 21.1911 21.3609 -0.691301 -916.092 PRESSAVG: 2483700 692.361 -41.9323 59.4011 -41.9323 479.629 -37.2664 57.916 -43.7178 -1178.35 GPRESSAVG: 2483700 692.096 -43.2062 65.0622 -31.9099 481.165 -39.5403 60.1757 -45.4597 -1165.31 ENERGY: 2483700 6451.7414 12142.7148 4978.1392 259.4280 -113425.3346 1226.4598 0.2636 0.0000 35134.4886 -53232.0992 307.8265 -88366.5878 -53041.8450 306.9711 -11875.9113 184.5529 457133.6400 -2.1204 2.6500 SMD 2483800 -18.5829 -6.22213 -19.4369 0 0 -8.02158 PRESSURE: 2483800 -11674.7 -131.967 26.6985 -131.967 -11631.7 295.285 30.1771 288.596 -12946.1 GPRESSURE: 2483800 112.098 -99.7972 -165.324 -273.95 553.403 73.3518 115.702 71.5928 -1173.81 PRESSAVG: 2483800 726.389 38.8098 151.732 38.8098 454.304 127.677 154.456 122.821 -1184.72 GPRESSAVG: 2483800 727.342 31.0205 148.43 29.8105 464.822 140.246 149.564 121.562 -1192.13 ENERGY: 2483800 6386.5019 12068.6393 4960.5905 242.5614 -113362.8817 1163.5361 0.4246 0.0000 35124.1428 -53416.4851 307.7359 -88540.6279 -53231.4096 306.8568 -12084.1638 -169.4349 456791.7900 -1.3415 0.0096 SMD 2483900 -18.1295 -6.71061 -19.4855 0 -0 8.49645 PRESSURE: 2483900 -11617.2 -204.171 115.531 -204.171 -11730 72.8739 121.134 59.5724 -13324.4 GPRESSURE: 2483900 505.677 -1.42875 121.968 -198.34 565.067 -22.915 -75.5522 17.3267 -1259.4 PRESSAVG: 2483900 682.366 -47.1799 76.8247 -47.1799 493.671 139.731 82.0807 129.684 -1179.8 GPRESSAVG: 2483900 685.76 -44.2004 86.0749 -52.4609 493.62 127.846 85.6719 121.447 -1172.95 ENERGY: 2483900 6358.5461 12165.6951 4965.0779 227.3575 -113688.8802 1309.2095 0.8634 0.0000 35172.1308 -53489.9999 308.1563 -88662.1307 -53305.7597 307.5951 -12223.8829 -62.8865 456105.6830 -1.2539 2.1418 SMD 2484000 -17.8516 -6.56071 -19.344 0 0 -41.005 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2484000 -11670.8 9.82101 258.731 9.82101 -11756.2 -35.106 265.138 -44.2344 -13067.9 GPRESSURE: 2484000 791.769 -176.236 65.3101 -37.9722 592.592 -29.5805 -47.194 -79.466 -778.922 PRESSAVG: 2484000 673.181 -133.214 32.1377 -133.214 502.782 63.9825 36.0785 52.5685 -1191.45 GPRESSAVG: 2484000 671.746 -126.383 23.2866 -124.716 508.423 72.342 44.3932 62.9836 -1186.19 TIMING: 2484000 CPU: 28091.3, 0.0229723/step Wall: 28091.3, 0.0229723/step, 30.4702 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2484000 6322.1489 12320.5982 4972.8980 247.7881 -113807.7164 1352.8131 0.5580 0.0000 35129.0165 -53461.8956 307.7786 -88590.9121 -53270.9234 308.4703 -12164.9551 201.8129 455370.1729 -5.1631 -2.0070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2484000 WRITING COORDINATES TO DCD FILE AT STEP 2484000 WRITING COORDINATES TO RESTART FILE AT STEP 2484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2484000 FINISHED WRITING RESTART VELOCITIES SMD 2484100 -18.2586 -6.39234 -19.0724 0 0 -135.692 PRESSURE: 2484100 -11976.4 175.252 -97.5061 175.252 -11486.5 75.248 -85.1855 54.8077 -13102.4 GPRESSURE: 2484100 382.762 31.1422 -327.341 136.058 745.736 46.1273 -224.31 -102.938 -962.348 PRESSAVG: 2484100 667.522 -0.47967 -3.543 -0.47967 554.842 52.6814 7.1202 38.1691 -1201.63 GPRESSAVG: 2484100 667.078 2.96025 6.23798 -18.5283 550.519 48.9577 -3.67002 31.0627 -1208.27 ENERGY: 2484100 6381.2600 12196.7368 5024.3944 246.5678 -113794.7867 1379.8282 1.5429 0.0000 35220.0894 -53344.3673 308.5765 -88564.4567 -53161.8619 308.0194 -12188.4037 55.3834 455276.8943 6.9104 3.1076 SMD 2484200 -18.752 -6.4021 -19.2793 0 0 -64.1481 PRESSURE: 2484200 -11753.4 -206.769 67.9256 -206.769 -11873.5 96.7147 80.9649 84.4021 -13758.1 GPRESSURE: 2484200 442.276 -126.764 14.471 -29.5007 642.08 -34.9877 -62.1093 35.3117 -1254.77 PRESSAVG: 2484200 621.593 -59.5313 -48.0696 -59.5313 596.496 86.9226 -35.7422 68.7026 -1210.22 GPRESSAVG: 2484200 627.052 -52.9831 -46.5987 -55.5039 591.396 88.274 -24.3936 70.4872 -1219.91 ENERGY: 2484200 6349.9475 12317.5190 5012.0504 256.3436 -113438.8621 1142.9251 1.3188 0.0000 34991.4851 -53367.2727 306.5736 -88358.7577 -53178.6159 307.5022 -12461.6940 -56.8035 455811.3707 2.6224 -0.4877 SMD 2484300 -18.8172 -6.1457 -19.4654 0 -0 0.126184 PRESSURE: 2484300 -12177.3 -93.2677 -42.4493 -93.2677 -12290 181.82 -34.516 179.836 -13553.1 GPRESSURE: 2484300 238.181 -45.3518 -56.3897 -9.76019 322.867 -7.27808 36.0496 21.4411 -1327.15 PRESSAVG: 2484300 690.604 -74.7782 85.5641 -74.7782 547.975 -1.75563 94.561 -7.6415 -1258.86 GPRESSAVG: 2484300 690.905 -79.7408 69.3317 -61.6091 543.158 0.588684 90.6212 -7.44386 -1255.22 ENERGY: 2484300 6435.9550 12187.4390 4971.9051 246.8124 -113519.2849 1262.9207 0.4076 0.0000 34987.8789 -53425.9662 306.5420 -88413.8451 -53236.1184 307.4009 -12673.4555 -255.3681 455871.6190 -6.7593 -7.0535 SMD 2484400 -18.593 -5.93125 -19.7367 0 -0 94.0339 PRESSURE: 2484400 -11206.5 -96.2323 41.2844 -96.2323 -11815.2 174.907 43.5884 176.063 -13785.2 GPRESSURE: 2484400 1030.13 -58.8511 96.1268 65.2318 572.641 -41.3683 51.4966 74.8647 -1463.67 PRESSAVG: 2484400 743.982 -29.955 -11.2565 -29.955 533.95 84.9416 -7.11324 85.4908 -1306.13 GPRESSAVG: 2484400 736.307 -36.2379 -6.00501 -30.5635 530.665 79.7482 -6.47742 82.1591 -1304.46 ENERGY: 2484400 6404.8857 12262.8949 5065.1234 240.5057 -113479.3478 1277.1705 0.1166 0.0000 34807.7961 -53420.8547 304.9643 -88228.6509 -53241.5542 307.3165 -12268.9693 46.3689 456398.8608 -9.3981 -12.4970 SMD 2484500 -18.6468 -5.81356 -19.5908 0 -0 43.022 PRESSURE: 2484500 -12044 -57.8326 138.358 -57.8326 -11856.4 16.0314 141.326 15.438 -13288.2 GPRESSURE: 2484500 213.842 -51.9107 286.145 74.049 522.048 -158.8 274.496 89.85 -1034.78 PRESSAVG: 2484500 632.378 -13.6324 29.765 -13.6324 411.133 44.8695 42.7849 41.1145 -1047.49 GPRESSAVG: 2484500 631.521 -10.5033 44.6599 -15.5937 422.73 43.0539 36.4321 50.0702 -1049.19 ENERGY: 2484500 6410.5048 12182.6765 5027.7409 235.7444 -113589.7726 1272.2963 0.3344 0.0000 35119.4958 -53340.9795 307.6952 -88460.4754 -53151.8186 306.6456 -12396.2057 -99.6305 456638.1949 -1.3256 1.6859 SMD 2484600 -18.4223 -5.48755 -19.4274 0 0 -14.095 PRESSURE: 2484600 -11148.3 -27.3044 345.274 -27.3044 -11866.8 368.328 344.862 363.343 -13079.8 GPRESSURE: 2484600 785.49 24.8759 372.144 19.1683 575.449 466.367 451.607 315.769 -1130.55 PRESSAVG: 2484600 626.828 -103.228 69.133 -103.228 520.062 -67.8249 74.9811 -66.5784 -1230.12 GPRESSAVG: 2484600 626.416 -108.735 59.7027 -103.203 521.374 -62.2325 76.3454 -67.1206 -1227.31 ENERGY: 2484600 6428.0476 12149.6470 4967.7659 252.9087 -113492.8578 1235.2024 0.7877 0.0000 35125.2991 -53333.1994 307.7460 -88458.4986 -53149.7153 307.6801 -12031.6437 76.7950 456405.3870 -27.7430 -26.5056 SMD 2484700 -18.6122 -6.33119 -19.4885 0 -0 6.7711 PRESSURE: 2484700 -12001.9 -72.4411 -100.478 -72.4411 -11982 70.8532 -98.5994 70.0977 -13388.3 GPRESSURE: 2484700 247.86 24.8173 81.6155 -61.3547 662.299 92.1177 25.4565 219.596 -1379 PRESSAVG: 2484700 603.678 35.2363 24.4231 35.2363 542.129 -13.7858 39.2941 -23.7538 -1120.99 GPRESSAVG: 2484700 610.708 30.0895 24.2299 41.861 537.928 -12.7628 34.1033 -20.3835 -1130.01 ENERGY: 2484700 6434.3434 12218.2552 4987.4654 267.1802 -113588.8391 1210.4559 0.2757 0.0000 35063.6066 -53407.2569 307.2055 -88470.8635 -53221.8326 307.5554 -12457.4102 -156.2789 456286.5548 8.2738 6.2085 SMD 2484800 -18.5629 -6.96826 -19.4715 0 -0 0.534429 PRESSURE: 2484800 -12212.9 -48.1497 -159.238 -48.1497 -11677.4 -27.3613 -159.283 -28.5889 -13544.5 GPRESSURE: 2484800 99.199 -4.25777 -182.775 -42.0711 627.797 0.503508 -130.751 21.6115 -1674.36 PRESSAVG: 2484800 464.5 -31.4755 102.559 -31.4755 667.778 -40.7521 101.909 -43.405 -1108.61 GPRESSAVG: 2484800 465.96 -31.4915 95.8051 -36.9704 669.812 -42.9824 111.826 -50.3784 -1113.64 ENERGY: 2484800 6355.7200 12133.6583 4973.2288 238.3645 -113428.4246 962.5881 0.8582 0.0000 35251.6228 -53512.3841 308.8528 -88764.0069 -53318.2815 307.7534 -12478.2611 -315.7889 456050.5258 7.8894 7.3761 SMD 2484900 -18.7787 -6.84203 -18.9501 0 0 -180.97 PRESSURE: 2484900 -11180 53.2263 195.554 53.2263 -10470.8 -179.892 193.271 -182.773 -12609.6 GPRESSURE: 2484900 1205.77 116.059 -50.9615 94.7986 1337.3 -136.428 -162.606 -62.9517 -722.7 PRESSAVG: 2484900 509.824 -69.5484 -39.9425 -69.5484 528.802 -50.1659 -42.2745 -50.3343 -1109.21 GPRESSAVG: 2484900 508.828 -60.3474 -43.306 -72.7934 518.372 -63.0804 -51.3557 -32.5132 -1099.45 ENERGY: 2484900 6246.5584 12327.2851 5006.5926 236.3640 -113532.9055 1295.1212 0.9219 0.0000 34853.3561 -53566.7063 305.3634 -88420.0625 -53385.0967 306.7197 -11420.1444 606.7924 455571.4787 -23.5281 -24.0844 SMD 2485000 -18.5894 -5.97832 -18.9732 0 0 -173.263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2485000 -12155.6 -62.1681 -64.5198 -62.1681 -11500.5 -159.635 -60.9676 -159.888 -13338.4 GPRESSURE: 2485000 208.263 283.536 -97.7171 158.689 660.783 -138.143 -139.803 -132.168 -1424.54 PRESSAVG: 2485000 518.287 -25.3088 14.6515 -25.3088 754.677 -7.80665 13.1253 -10.5887 -1269.27 GPRESSAVG: 2485000 516.095 -24.7419 19.8112 -24.2967 766.526 2.29001 24.8671 -23.5856 -1264.2 TIMING: 2485000 CPU: 28114.2, 0.0228808/step Wall: 28114.2, 0.0228808/step, 30.3425 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2485000 6457.6513 12233.6242 4950.1316 247.0260 -113366.3502 1202.2804 0.4288 0.0000 34769.1903 -53506.0175 304.6260 -88275.2079 -53325.9723 306.5486 -12331.5295 -185.1635 456163.1377 1.2301 6.1402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2485000 WRITING COORDINATES TO DCD FILE AT STEP 2485000 WRITING COORDINATES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART VELOCITIES SMD 2485100 -18.859 -5.99563 -19.2571 0 0 -74.9882 PRESSURE: 2485100 -11323.6 122.589 -103.308 122.589 -11262.1 295.086 -96.9208 287.536 -13211.3 GPRESSURE: 2485100 878.339 146.51 -3.71088 290.609 927.437 88.0029 -116.095 55.0142 -1063.49 PRESSAVG: 2485100 426.916 10.3468 47.7866 10.3468 735.139 13.5762 60.1192 7.63512 -1195.46 GPRESSAVG: 2485100 424.136 7.38281 54.2016 18.4661 735.238 10.2254 58.5181 2.97028 -1189.97 ENERGY: 2485100 6318.8048 12038.1712 4945.6451 251.9473 -113654.8371 1462.7202 0.9561 0.0000 35176.5191 -53460.0733 308.1948 -88636.5924 -53269.8574 307.0569 -11932.3475 247.4292 455328.9217 -11.1343 -10.1983 SMD 2485200 -19.0087 -6.33978 -19.3834 0 0 -31.4723 PRESSURE: 2485200 -12177.8 -35.7755 114.042 -35.7755 -11459.1 -157.951 119.501 -163.41 -13028.3 GPRESSURE: 2485200 370.667 -102.092 44.5455 -20.0108 657.152 -73.2119 -86.6839 -195.923 -1243.65 PRESSAVG: 2485200 499.009 -45.5754 38.9049 -45.5754 698.173 -39.4708 44.6057 -44.653 -1159.64 GPRESSAVG: 2485200 505.914 -42.1369 33.8466 -45.9238 688.659 -30.8693 34.8749 -42.6049 -1167.63 ENERGY: 2485200 6311.8058 12295.6505 5024.4973 255.9242 -113712.7034 1182.5423 0.6655 0.0000 35198.2329 -53443.3849 308.3850 -88641.6178 -53250.8006 307.9148 -12221.7498 -71.9425 455104.6571 12.5151 8.9821 SMD 2485300 -18.8504 -5.92278 -19.5066 0 -0 10.9609 PRESSURE: 2485300 -11774.3 -13.4765 -173.615 -13.4765 -11834.9 -330.035 -150.33 -340.108 -12770.8 GPRESSURE: 2485300 630.296 -28.4328 -19.5137 -37.5448 507.394 -147.982 -20.2033 -130.709 -879.471 PRESSAVG: 2485300 416.19 80.3088 101.169 80.3088 576.257 -51.7311 109.17 -58.2148 -1032.08 GPRESSAVG: 2485300 420.749 78.6701 90.7183 67.3303 586.122 -65.4376 119.989 -48.2641 -1028.4 ENERGY: 2485300 6358.0956 12293.9569 5004.9767 244.8124 -113330.9152 1170.1035 0.9476 0.0000 34906.2862 -53351.7364 305.8272 -88258.0225 -53163.5280 307.4674 -12126.6865 86.0730 455451.9851 -13.2101 -7.1757 SMD 2485400 -18.709 -6.0664 -19.401 0 0 -26.0413 PRESSURE: 2485400 -12059.3 -205.807 103.974 -205.807 -11531.4 -140.178 110.039 -141.913 -13924.7 GPRESSURE: 2485400 599.147 -172.102 89.0742 -255.905 733.691 -239.284 -90.1681 -84.0947 -1538.59 PRESSAVG: 2485400 437.419 -39.7764 -20.4401 -39.7764 677.758 -78.0961 -9.25954 -80.2725 -996.282 GPRESSAVG: 2485400 439.381 -49.3491 -9.60089 -32.472 676.044 -73.1374 -18.8855 -84.4664 -996.995 ENERGY: 2485400 6459.5693 12203.4746 4968.2757 251.9897 -113428.4130 1170.0960 0.9534 0.0000 35004.3605 -53369.6937 306.6864 -88374.0542 -53185.5862 307.0267 -12505.1009 -68.5834 454964.8760 39.6319 39.4769 SMD 2485500 -18.7767 -5.88345 -19.2828 0 0 -67.4627 PRESSURE: 2485500 -11474.5 156.277 -203.14 156.277 -11571.7 -211.926 -194.308 -220.043 -13334.4 GPRESSURE: 2485500 1022.02 40.4571 -233.66 18.6576 519.012 -209.626 -211.903 -20.9386 -1017.08 PRESSAVG: 2485500 504.243 15.4215 -22.911 15.4215 573.98 -110.698 -17.3372 -113.398 -1145.71 GPRESSAVG: 2485500 496.696 26.321 -26.0277 14.2419 565.158 -103.637 -8.69739 -115.231 -1148.66 ENERGY: 2485500 6353.8358 12218.5907 4942.6419 241.0982 -113486.7104 1209.4176 0.7376 0.0000 35169.5589 -53350.8297 308.1338 -88520.3886 -53164.1547 307.7926 -12126.8833 174.6491 455263.7341 -22.4974 -28.9363 SMD 2485600 -18.409 -6.04914 -19.3152 0 0 -56.547 PRESSURE: 2485600 -11684.7 220.138 254.38 220.138 -11100.4 78.7172 257.629 84.8117 -13205.5 GPRESSURE: 2485600 603.513 95.6418 81.276 130.602 1106.3 104.955 52.2544 -21.1273 -1190.14 PRESSAVG: 2485600 575.007 28.7682 -19.6292 28.7682 543.634 -94.1442 -11.556 -98.8016 -1085.6 GPRESSAVG: 2485600 571.769 27.3713 -24.565 22.9898 547.878 -91.9571 -1.98191 -99.094 -1081.39 ENERGY: 2485600 6418.1266 12226.0771 5046.5930 255.8652 -113669.6907 1334.4958 0.3730 0.0000 35075.4895 -53312.6704 307.3096 -88388.1599 -53124.5481 308.0769 -11996.8732 173.2241 455340.3378 11.0140 12.7511 SMD 2485700 -18.7986 -6.03701 -19.2607 0 0 -75.8523 PRESSURE: 2485700 -12187.1 211.254 236.263 211.254 -11948.1 133.697 242.382 147.665 -13438.5 GPRESSURE: 2485700 273.281 181.961 102.335 299.892 533.069 192.197 168.396 -25.8282 -1468.41 PRESSAVG: 2485700 536.794 51.3874 58.6678 51.3874 689.865 39.6065 59.7061 47.4762 -1093.48 GPRESSAVG: 2485700 542.283 46.0228 71.6052 57.5284 692.288 40.1182 44.1131 43.9446 -1094.64 ENERGY: 2485700 6343.8262 12177.1008 4983.4636 253.7302 -113421.3539 1211.1785 0.9698 0.0000 35208.1561 -53242.9287 308.4720 -88451.0848 -53058.1879 308.6555 -12524.5780 -220.6848 455764.3271 44.3935 46.6442 SMD 2485800 -18.7781 -6.11577 -19.1752 0 0 -105.884 PRESSURE: 2485800 -12057.7 139.868 -33.5114 139.868 -11420.1 -112.25 -19.4355 -101.714 -13399.8 GPRESSURE: 2485800 387.627 -71.4622 -138.963 107.075 649.039 -66.2245 -157.189 -70.5677 -1161.9 PRESSAVG: 2485800 393.773 7.07369 2.72918 7.07369 747.754 -38.0481 29.6212 -36.0877 -1182.79 GPRESSAVG: 2485800 396.413 11.457 -9.86044 3.81062 746.484 -40.3897 28.3776 -27.9047 -1187 ENERGY: 2485800 6296.3516 12283.8506 4961.6138 234.2160 -113260.6193 1121.1386 1.0709 0.0000 35094.8639 -53267.5140 307.4794 -88362.3779 -53085.1980 308.6110 -12292.5091 -41.7456 455627.0691 -13.7544 -14.7014 SMD 2485900 -18.4835 -6.47224 -19.0478 0 0 -150.478 PRESSURE: 2485900 -12360.3 -128.372 91.3746 -128.372 -11684.4 167.658 101.224 175.188 -13710.7 GPRESSURE: 2485900 154.639 -36.597 140.343 -73.4605 368.695 80.4243 211.741 -79.1634 -1473.2 PRESSAVG: 2485900 458.748 -69.7223 19.0521 -69.7223 600.374 40.0479 30.579 47.3927 -980.503 GPRESSAVG: 2485900 447.698 -60.1341 31.7057 -67.289 601.778 32.4379 34.5792 38.8902 -973.383 ENERGY: 2485900 6452.6577 12168.0154 5016.9869 250.5791 -113467.0470 1211.4091 0.9888 0.0000 35040.4728 -53325.9371 307.0028 -88366.4099 -53143.3154 308.3173 -12585.1332 -316.6227 456592.1116 26.2067 25.3642 SMD 2486000 -18.6402 -6.08296 -18.9827 0 0 -173.466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2486000 -11373.3 63.9962 -321.783 63.9962 -11030.5 174.315 -307.897 175.355 -12908.9 GPRESSURE: 2486000 1190.4 -1.1031 108.17 42.3248 1341.31 41.4444 113.28 -38.0109 -776.378 PRESSAVG: 2486000 463.251 -29.0249 -32.8073 -29.0249 701.589 -28.8296 -21.1956 -25.2479 -1165.51 GPRESSAVG: 2486000 469.233 -31.0487 -38.0023 -22.1975 702.123 -25.4676 -28.3234 -18.7273 -1166.65 TIMING: 2486000 CPU: 28137.1, 0.0228757/step Wall: 28137.1, 0.0228757/step, 30.3294 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2486000 6312.4810 12183.1846 4924.8038 244.8680 -113869.7642 1720.5463 1.0424 0.0000 35258.7036 -53224.1346 308.9148 -88482.8381 -53038.4754 307.7060 -11770.8705 585.1109 455515.8846 -0.2244 1.5681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2486000 WRITING COORDINATES TO DCD FILE AT STEP 2486000 WRITING COORDINATES TO RESTART FILE AT STEP 2486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2486000 FINISHED WRITING RESTART VELOCITIES SMD 2486100 -18.9011 -6.35924 -19.5041 0 -0 7.31349 PRESSURE: 2486100 -11789.3 -83.0351 -34.2917 -83.0351 -10960.7 13.706 -32.6039 14.5611 -12601 GPRESSURE: 2486100 357.519 -172.28 -30.3054 -85.3441 972.81 -64.6729 -88.2149 -52.9484 -774.284 PRESSAVG: 2486100 400.88 -72.782 -43.9472 -72.782 738.259 92.2178 -32.0214 90.4212 -1129.74 GPRESSAVG: 2486100 398.423 -76.0852 -42.2402 -88.5983 739.776 81.6099 -35.2335 83.7599 -1134.24 ENERGY: 2486100 6197.0397 12231.3199 4958.6895 238.1687 -113302.0251 1262.2631 0.9901 0.0000 35246.2556 -53167.2984 308.8058 -88413.5540 -52982.0318 307.9616 -11783.6610 185.3486 456063.5687 3.1327 1.3199 SMD 2486200 -19.1063 -6.20949 -19.6163 0 -0 45.9616 PRESSURE: 2486200 -11800.9 63.7293 -78.9132 63.7293 -11083.9 207.118 -27.8075 197.075 -12959.9 GPRESSURE: 2486200 466.935 -12.122 -217.115 303.445 1053.87 143.315 -250.818 109.238 -734.514 PRESSAVG: 2486200 429.746 -79.1318 -75.7125 -79.1318 787.245 -21.4924 -63.0502 -15.6122 -1267.44 GPRESSAVG: 2486200 430.218 -71.1995 -82.7089 -67.6153 787.307 -10.7095 -59.3452 -22.826 -1266.28 ENERGY: 2486200 6318.0188 12319.1974 4954.1483 250.8508 -113539.1421 1470.5306 1.6040 0.0000 35079.0712 -53145.7210 307.3410 -88224.7922 -52962.1748 308.8909 -11948.2627 262.0960 455007.0126 -16.8152 -16.2516 SMD 2486300 -19.1518 -6.48551 -19.3778 0 0 -37.2443 PRESSURE: 2486300 -11343.7 -84.295 -34.9536 -84.295 -11651.3 244.727 -0.00909711 241.584 -13405.4 GPRESSURE: 2486300 909.232 -146.531 -118.536 8.79629 702.922 114.714 39.9249 34.5426 -1113.88 PRESSAVG: 2486300 399.95 -79.672 -68.7065 -79.672 747.486 -1.01851 -47.3096 -0.511374 -1162.04 GPRESSAVG: 2486300 403.831 -82.681 -72.9414 -77.9118 747.193 -2.74603 -34.2687 12.3256 -1157.64 ENERGY: 2486300 6160.9421 12273.3145 4957.0956 231.6217 -113430.7065 1312.0390 1.1941 0.0000 35313.2759 -53181.2235 309.3930 -88494.4995 -52989.5090 308.5167 -12133.4808 166.0929 455709.3927 -4.8681 -2.2044 SMD 2486400 -18.5199 -6.36903 -19.3709 0 0 -39.9944 PRESSURE: 2486400 -12282.3 -162.802 420.634 -162.802 -12278.9 -189.258 429.266 -183.985 -13641.1 GPRESSURE: 2486400 27.6535 -207.982 373.758 -220.737 311.327 -159.914 605.967 -332.796 -1647.75 PRESSAVG: 2486400 471.703 -45.5854 26.9204 -45.5854 757.091 -79.2512 43.3282 -74.3325 -1207.79 GPRESSAVG: 2486400 466.868 -51.3852 41.819 -44.6258 749.784 -79.0799 27.6128 -79.7754 -1215.01 ENERGY: 2486400 6287.6131 12123.7095 4965.3455 230.5084 -113114.4552 1089.2515 0.8033 0.0000 35296.8841 -53120.3397 309.2493 -88417.2237 -52929.6608 308.5487 -12734.1166 -436.2550 457379.7115 7.0008 0.5484 SMD 2486500 -17.8923 -6.52564 -18.8706 0 0 -214.118 PRESSURE: 2486500 -12218 258.471 272.853 258.471 -11492 -94.9335 289.152 -103.419 -13525.5 GPRESSURE: 2486500 215.485 384.38 65.2447 177.861 754.85 -90.1911 178.865 50.414 -1454.66 PRESSAVG: 2486500 455.225 118.001 -28.5708 118.001 757.584 -74.3421 -15.0656 -73.1168 -1239.8 GPRESSAVG: 2486500 462.48 108.867 -43.4904 118.81 756.603 -67.6256 -0.731927 -82.4189 -1246.74 ENERGY: 2486500 6300.9797 12207.7306 4958.3043 233.7577 -113328.0028 1304.5593 1.8487 0.0000 35308.1295 -53012.6929 309.3479 -88320.8224 -52824.6046 308.3084 -12411.8443 -161.4433 456671.2659 -8.9985 -9.2201 SMD 2486600 -17.8568 -6.81343 -18.7388 0 0 -260.283 PRESSURE: 2486600 -11678.4 119.923 124.452 119.923 -11188.9 -687.155 138.258 -709.857 -13170.6 GPRESSURE: 2486600 492.77 93.2346 -183.39 -12.6734 762.693 -452.671 45.06 -392.55 -916.664 PRESSAVG: 2486600 529.722 37.2657 -13.4534 37.2657 699.961 23.2338 1.59067 4.60321 -1197.5 GPRESSAVG: 2486600 521.288 44.6865 -16.0812 27.5263 702.985 18.9654 -9.05525 16.2876 -1184.13 ENERGY: 2486600 6283.6405 12320.1365 4946.8035 242.5000 -113534.8211 1499.0171 2.0888 0.0000 35334.0094 -52906.6251 309.5746 -88240.6345 -52716.9642 308.7017 -12012.6310 112.9328 455955.2258 10.7266 13.3803 SMD 2486700 -17.8502 -6.87372 -18.8554 0 0 -220.115 PRESSURE: 2486700 -11415.6 5.04661 171.508 5.04661 -11127.9 -109.777 186.613 -129.36 -12835.7 GPRESSURE: 2486700 839.073 -197.509 160.15 26.8108 673.583 -78.3471 218.335 11.6972 -711.137 PRESSAVG: 2486700 469.539 -1.97435 123.993 -1.97435 605.8 69.5056 139.522 49.6201 -1086.64 GPRESSAVG: 2486700 471.826 -8.1072 138.153 7.76702 603.956 65.8295 136.111 54.1576 -1092.29 ENERGY: 2486700 6296.9069 12158.1496 4968.5382 255.4970 -113294.2311 1316.7095 2.3613 0.0000 35298.2488 -52997.8197 309.2613 -88296.0685 -52816.1970 309.1962 -11793.0733 267.1727 456578.3157 -3.7672 -5.5011 SMD 2486800 -17.9985 -6.59341 -19.0415 0 0 -155.819 PRESSURE: 2486800 -11493.5 -242.999 332.705 -242.999 -11399.8 -77.1417 352.901 -91.5822 -12948.2 GPRESSURE: 2486800 757.357 -102.625 209.175 -81.9324 466.945 17.7192 192.458 -36.2367 -1130.23 PRESSAVG: 2486800 469.159 -141.597 67.4534 -141.597 649.054 40.562 85.2395 26.4743 -1198.28 GPRESSAVG: 2486800 469.669 -124.215 62.8797 -157.616 652.163 45.6043 92.2481 18.3069 -1200.59 ENERGY: 2486800 6368.2097 12267.1037 4962.8018 240.6917 -113338.7696 1301.9589 2.8231 0.0000 35208.8799 -52986.3008 308.4783 -88195.1807 -52810.5603 308.8040 -11947.1760 31.3588 456800.6617 -26.6898 -26.2526 SMD 2486900 -18.3181 -6.64727 -19.4775 0 0 -4.69243 PRESSURE: 2486900 -11470.9 -150.086 21.614 -150.086 -11353.2 -392.043 37.1468 -392.072 -13013.9 GPRESSURE: 2486900 413.312 -120.12 32.0795 -197.269 606.838 -102.083 -15.5925 -157.864 -1386.8 PRESSAVG: 2486900 554.351 -164.631 15.5692 -164.631 578.725 110.402 33.9036 103.604 -1214.98 GPRESSAVG: 2486900 562.41 -167.567 12.5872 -145.557 584.172 112.713 34.4591 103.448 -1217.63 ENERGY: 2486900 6346.6113 12226.8165 4994.8350 257.0114 -113338.7732 1314.4352 1.8735 0.0000 35207.7009 -52989.4895 308.4680 -88197.1903 -52803.9039 308.8050 -11946.0151 -122.2173 456855.3925 -27.3021 -23.6816 SMD 2487000 -18.4549 -7.06599 -19.6933 0 -0 69.9415 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2487000 -11346.4 151.931 -52.6705 151.931 -11828.8 -64.3023 -29.4375 -71.9568 -13484.2 GPRESSURE: 2487000 509.426 -84.1482 -91.1557 -89.3775 451.195 4.26488 39.2197 -2.5421 -1464.4 PRESSAVG: 2487000 672.461 -62.5089 94.3729 -62.5089 602.282 -122.695 110.97 -127.742 -1236.29 GPRESSAVG: 2487000 661.209 -69.9402 96.9195 -80.5094 604.332 -128.663 103.226 -125.162 -1228.93 TIMING: 2487000 CPU: 28159.9, 0.0228564/step Wall: 28159.9, 0.0228565/step, 30.2975 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2487000 6340.0384 12298.5730 4980.0477 247.4132 -112888.1023 1096.6621 3.0673 0.0000 35037.3087 -52884.9920 306.9751 -87922.3006 -52703.5210 308.5961 -12219.8185 -167.9269 457188.8804 12.8163 12.2049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2487000 WRITING COORDINATES TO DCD FILE AT STEP 2487000 WRITING COORDINATES TO RESTART FILE AT STEP 2487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2487000 FINISHED WRITING RESTART VELOCITIES SMD 2487100 -18.7177 -7.36414 -19.7829 0 -0 100.714 PRESSURE: 2487100 -12128.3 -12.2635 -166.05 -12.2635 -11722.1 237.628 -150.586 226.583 -13023.8 GPRESSURE: 2487100 702.762 -100.09 -82.1256 -142.296 895.079 31.4786 -130.021 206.35 -757.806 PRESSAVG: 2487100 505.215 -47.4743 62.1721 -47.4743 638.169 -54.3494 80.5737 -64.1694 -1134.06 GPRESSAVG: 2487100 506.229 -46.9672 64.7578 -39.1157 643.043 -48.807 85.0524 -62.4765 -1130.13 ENERGY: 2487100 6432.3626 12142.1726 4941.4605 257.2791 -113142.2568 1371.4616 2.5680 0.0000 35075.0652 -52919.8871 307.3059 -87994.9523 -52740.5068 308.8995 -12291.3959 280.0117 456009.0759 3.1086 6.3802 SMD 2487200 -18.415 -6.98 -20.0167 0 -0 181.59 PRESSURE: 2487200 -11986.4 141.004 -33.8997 141.004 -11719.3 65.9153 -9.25746 53.0808 -13516.4 GPRESSURE: 2487200 596.594 224.887 6.20608 247.557 505.018 41.2437 -102.167 116.073 -1338.39 PRESSAVG: 2487200 491.167 -41.9127 14.0508 -41.9127 567.96 82.3448 34.675 71.3192 -1134.52 GPRESSAVG: 2487200 499.956 -41.3919 13.7227 -32.7614 561.057 67.5926 35.7996 77.125 -1144.72 ENERGY: 2487200 6349.9418 12229.7785 4907.6162 233.3022 -112969.8977 1111.9996 4.8671 0.0000 35225.7815 -52906.6108 308.6264 -88132.3922 -52719.3705 308.1736 -12407.3917 -78.9264 456529.1143 -25.1314 -27.9010 LDB: ============= START OF LOAD BALANCING ============== 28172.2 LDB: ============== END OF LOAD BALANCING =============== 28172.2 SMD 2487300 -17.5998 -6.56955 -19.8461 0 -0 121.967 PRESSURE: 2487300 -11774.3 11.3153 90.4917 11.3153 -12119 230.599 111.807 223.237 -13962.4 GPRESSURE: 2487300 548.98 -96.9172 110.554 81.3065 440.392 380.881 9.34386 362.279 -1501.09 PRESSAVG: 2487300 661.423 -67.4255 68.1664 -67.4255 557.914 21.0613 91.7516 11.1566 -1156.06 GPRESSAVG: 2487300 647.317 -63.7271 73.7794 -69.1251 555.022 30.9658 85.0387 2.07692 -1153.75 ENERGY: 2487300 6420.4751 12220.2428 5014.6997 239.5358 -113436.1403 1413.4369 3.1429 0.0000 35224.9379 -52899.6692 308.6190 -88124.6070 -52719.4369 308.9575 -12618.5399 -170.5727 456636.1831 21.0920 16.1965 LDB: ============= START OF LOAD BALANCING ============== 28174.5 LDB: TIME 28174.5 LOAD: AVG 1.50925 MAX 1.55519 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22873 LDB: TIME 28174.5 LOAD: AVG 1.50925 MAX 1.55519 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22873 LDB: ============== END OF LOAD BALANCING =============== 28174.5 SMD 2487400 -16.3907 -6.93714 -19.4153 0 0 -28.0516 PRESSURE: 2487400 -12048.6 -66.1559 113.935 -66.1559 -11823.9 134.732 129.086 132.059 -12983.2 GPRESSURE: 2487400 448.782 129.591 99.822 151.118 593.576 159.438 158.094 133.224 -959.096 PRESSAVG: 2487400 576.577 -18.3835 67.4735 -18.3835 541.009 93.8683 84.6541 89.0316 -1047.45 GPRESSAVG: 2487400 571.619 -20.6835 66.0441 -15.397 543.73 93.5536 94.4828 107.525 -1048.31 ENERGY: 2487400 6368.8900 12146.8581 4975.9079 263.6562 -113402.3671 1419.5155 1.6212 0.0000 35122.1858 -53103.7325 307.7187 -88225.9183 -52921.5621 309.2103 -12285.2267 27.7541 456833.2742 23.3772 22.3468 SMD 2487500 -16.0819 -7.22102 -18.9898 0 0 -176.193 PRESSURE: 2487500 -11448.7 -315.482 178.136 -315.482 -11216.2 332.667 189.58 336.089 -12184.1 GPRESSURE: 2487500 713.576 -64.0736 184.695 -25.0171 741.836 303.527 93.3151 357.308 -477.722 PRESSAVG: 2487500 490.035 -30.3031 74.7962 -30.3031 561.942 87.3111 88.436 89.0143 -1031.97 GPRESSAVG: 2487500 495.235 -29.001 76.4069 -39.7057 555.651 90.2088 87.6525 71.5809 -1036.53 ENERGY: 2487500 6390.3889 12260.1433 4957.2740 248.7568 -113200.2107 1246.2611 1.0004 0.0000 35023.9148 -53072.4713 306.8578 -88096.3861 -52885.7475 308.9723 -11616.3150 325.8965 456917.0195 6.6674 4.7864 SMD 2487600 -16.2744 -7.33121 -19.0474 0 0 -156.534 PRESSURE: 2487600 -12057.5 -434.466 66.3983 -434.466 -11748.8 219.443 78.7665 217.762 -13026.1 GPRESSURE: 2487600 -89.8992 -94.2459 221.272 -31.4776 157.887 94.1303 137.264 145.754 -1322.25 PRESSAVG: 2487600 419.739 -157.797 -30.1632 -157.797 675.154 202.469 -17.2175 207.475 -1109.38 GPRESSAVG: 2487600 424.799 -165.883 -28.1438 -158.075 669.694 196.442 -27.7529 210.74 -1107.08 ENERGY: 2487600 6416.4871 12155.3912 4961.9582 232.8593 -113227.0289 1160.1310 0.8449 0.0000 35137.9718 -53161.3856 307.8571 -88299.3573 -52977.9011 307.6497 -12277.4964 -418.0885 456502.6664 -4.8282 -4.1955 SMD 2487700 -16.9057 -7.61419 -19.8392 0 -0 118.168 PRESSURE: 2487700 -11255.4 -70.6814 -407.128 -70.6814 -11221.9 410.405 -399.544 407.862 -12653.6 GPRESSURE: 2487700 733.121 -133.965 -99.2273 -136.392 700.686 53.1481 -263.239 112.649 -656.599 PRESSAVG: 2487700 536.977 -158.474 -42.8685 -158.474 622.095 89.4768 -35.1325 87.8652 -1157.97 GPRESSAVG: 2487700 530.901 -154.855 -41.0117 -163.087 632.156 84.5753 -35.3079 89.6173 -1149.62 ENERGY: 2487700 6231.1296 12324.2933 4982.5272 260.0606 -113318.1367 1146.2387 0.8977 0.0000 35217.4424 -53155.5473 308.5533 -88372.9897 -52965.0105 308.3463 -11710.3127 259.0694 456318.5609 0.3663 4.4782 SMD 2487800 -17.1249 -7.07107 -19.7279 0 -0 79.1819 PRESSURE: 2487800 -11972.6 13.5953 -375.583 13.5953 -11886.7 350.321 -368.118 345.726 -13116.6 GPRESSURE: 2487800 212.1 -26.9234 -255.672 47.7155 433.687 211.661 -200.461 20.9813 -1088 PRESSAVG: 2487800 389.146 -175.944 -15.0641 -175.944 659.181 123.717 -9.69978 120.238 -1027.36 GPRESSAVG: 2487800 393.971 -181.116 -21.4703 -173.681 664.774 130.613 -8.01884 111.843 -1032.52 ENERGY: 2487800 6308.5658 12117.8202 4991.3128 261.4747 -113258.1392 1335.0583 1.7224 0.0000 35203.5966 -53038.5885 308.4320 -88242.1851 -52848.6212 308.0133 -12325.2833 -147.4048 458020.5798 6.9882 8.7422 SMD 2487900 -17.026 -6.82721 -19.2123 0 0 -100.278 PRESSURE: 2487900 -11640.3 -11.8058 -370.979 -11.8058 -12107 709.343 -358.743 702.143 -13361.4 GPRESSURE: 2487900 579.361 -206.177 -208.919 -104.616 347.602 379.823 -258.353 508.646 -1549.44 PRESSAVG: 2487900 440.6 -42.4239 -63.9194 -42.4239 598.633 179.477 -55.9123 172.808 -1153.43 GPRESSAVG: 2487900 445.276 -44.4139 -69.2935 -36.5602 587.967 183.686 -48.3756 175.066 -1148.79 ENERGY: 2487900 6335.5560 12146.9723 4972.0745 250.4648 -113074.8977 1159.3784 1.7009 0.0000 35259.0515 -52949.6994 308.9179 -88208.7509 -52766.9861 308.5426 -12369.5749 -207.4920 456767.5665 -38.0666 -38.5162 SMD 2488000 -17.13 -7.41265 -19.5418 0 -0 13.8152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2488000 -11508.6 113.53 -125.017 113.53 -11329.1 196.58 -111.789 188.285 -12401.8 GPRESSURE: 2488000 910.322 -141.05 -91.0222 154.446 1021 27.7593 -135.542 59.8828 -704.103 PRESSAVG: 2488000 499.689 -3.25392 2.8446 -3.25392 575.681 77.7268 17.2388 71.043 -1022.01 GPRESSAVG: 2488000 495.748 6.51508 2.74468 -1.81303 580.917 66.672 13.8654 78.5023 -1023.77 TIMING: 2488000 CPU: 28182.9, 0.0229494/step Wall: 28182.9, 0.0229494/step, 30.4143 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2488000 6325.6072 12204.7253 5016.6959 250.2953 -113192.8107 1298.7331 1.4073 0.0000 35199.2659 -52896.0807 308.3941 -88095.3466 -52708.6151 309.0113 -11746.4886 409.0721 456471.6663 17.7873 17.6311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2488000 WRITING COORDINATES TO DCD FILE AT STEP 2488000 WRITING COORDINATES TO RESTART FILE AT STEP 2488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2488000 FINISHED WRITING RESTART VELOCITIES SMD 2488100 -17.2902 -6.62333 -19.6765 0 -0 60.2799 PRESSURE: 2488100 -12045.5 -46.2948 380.217 -46.2948 -11674.4 424.241 390.543 420.543 -12772.7 GPRESSURE: 2488100 497.803 -117.308 168.391 -152.01 593.524 289.835 339.977 234.414 -1079.08 PRESSAVG: 2488100 403.587 -96.0681 65.3479 -96.0681 574.039 43.8177 76.8813 35.3043 -1036.21 GPRESSAVG: 2488100 406.399 -95.0333 69.58 -92.8188 569.819 59.1945 72.3574 26.7502 -1038.8 ENERGY: 2488100 6376.5241 12224.8908 5056.0462 249.6220 -113264.2556 1201.6523 0.8737 0.0000 35188.9038 -52965.7425 308.3033 -88154.6464 -52777.1129 308.8519 -12164.2032 4.0831 457590.8113 -19.5267 -20.8595 SMD 2488200 -17.2615 -6.41967 -19.6148 0 -0 38.4846 PRESSURE: 2488200 -11968.7 -74.1089 204.215 -74.1089 -11545.6 186.68 208.664 175.408 -13077.5 GPRESSURE: 2488200 395.058 -141.86 216.527 -313.271 636.484 135.099 -113.967 -15.0627 -1127.79 PRESSAVG: 2488200 476.727 -152.033 152.22 -152.033 596.339 41.0122 162.19 31.1017 -1073.21 GPRESSAVG: 2488200 481.085 -148.62 150.357 -167.541 595.219 39.0388 171.059 36.0292 -1066.51 ENERGY: 2488200 6327.4625 12162.2058 4962.6003 247.2290 -113225.5575 1339.6327 1.0432 0.0000 35232.7200 -52952.6639 308.6872 -88185.3839 -52765.7389 309.3453 -12197.2524 -32.0826 456515.4231 -0.0482 3.2656 SMD 2488300 -17.0114 -6.8447 -19.5349 0 -0 10.399 PRESSURE: 2488300 -12066.7 183.612 184.279 183.612 -11876.7 364.911 194.143 355.976 -13859 GPRESSURE: 2488300 182.643 92.2453 -200.448 198.878 201.422 201.662 -68.8974 2.18154 -1632.82 PRESSAVG: 2488300 614.589 -5.89358 93.1174 -5.89358 593.102 109.537 101.435 99.6153 -1110.68 GPRESSAVG: 2488300 601.273 -4.50439 90.179 2.99239 597.519 109.925 88.3767 93.6787 -1117.64 ENERGY: 2488300 6345.1654 12255.6079 4974.4262 274.2870 -113074.8579 1071.8578 1.2143 0.0000 35201.4624 -52950.8370 308.4133 -88152.2994 -52764.1387 309.4959 -12600.8086 -416.2502 456616.9425 32.3384 27.0489 SMD 2488400 -16.8229 -6.64503 -19.6305 0 -0 43.2554 PRESSURE: 2488400 -11087.6 -330.231 251 -330.231 -11376.3 289.74 256.936 277.016 -13076.2 GPRESSURE: 2488400 1175.33 -248.21 112.209 -248.095 558.185 129.992 -38.6934 220.908 -791.468 PRESSAVG: 2488400 472.327 -34.2559 17.9365 -34.2559 596.073 103.112 28.0266 93.663 -1088.44 GPRESSAVG: 2488400 469.749 -35.9048 25.6991 -37.5265 595.312 98.003 28.4455 106.232 -1092.14 ENERGY: 2488400 6282.3704 12159.5210 4920.9206 230.4388 -113425.8510 1467.5610 1.1005 0.0000 35336.2239 -53027.7148 309.5940 -88363.9388 -52842.1125 308.6293 -11846.7032 314.0167 455922.8040 -6.6796 -9.0270 SMD 2488500 -17.2073 -6.58014 -19.8305 0 -0 112.366 PRESSURE: 2488500 -11672.1 -589.554 180.182 -589.554 -11228.4 280.53 183.062 272.823 -12695.9 GPRESSURE: 2488500 371.915 -374.403 78.9703 -440.571 457.464 211.077 112.034 250.512 -887.383 PRESSAVG: 2488500 506.94 -85.7324 88.1221 -85.7324 595.918 124.631 89.9467 113.809 -1108.74 GPRESSAVG: 2488500 514.724 -85.5142 83.7379 -76.6909 585.938 120.825 102.122 115.608 -1109.06 ENERGY: 2488500 6352.6012 12173.0753 4985.5755 234.8477 -112963.6674 1008.2542 1.1817 0.0000 35190.0614 -53018.0705 308.3134 -88208.1319 -52834.9495 309.6064 -11865.4444 -19.3347 457480.9320 -1.9594 -2.8005 SMD 2488600 -17.5688 -6.64324 -19.8163 0 -0 107.105 PRESSURE: 2488600 -12309 -252.994 -136.902 -252.994 -11586 -168.244 -124.465 -178.565 -13233.7 GPRESSURE: 2488600 3.23048 -231.874 97.132 -239.354 301.927 -70.902 -74.5296 -190.043 -1245.74 PRESSAVG: 2488600 473.493 -143.94 57.1113 -143.94 535.306 116.773 63.1119 107.453 -1077.56 GPRESSAVG: 2488600 481.119 -142.283 60.9269 -149.999 543.638 111.587 56.1231 97.3872 -1074.33 ENERGY: 2488600 6378.2332 12230.7266 4954.3283 250.6150 -113153.5405 1089.1171 2.3563 0.0000 35191.6640 -53056.5001 308.3275 -88248.1641 -52873.5590 308.7332 -12376.2602 -313.5269 457300.4540 -22.9216 -16.5232 SMD 2488700 -17.6396 -6.49803 -19.2784 0 0 -80.1162 PRESSURE: 2488700 -11793 -389.536 262.806 -389.536 -11663.7 -58.5365 282.57 -65.2978 -12973.6 GPRESSURE: 2488700 503.757 -466.482 151.171 -603.898 780.951 42.147 163.406 178.057 -977.799 PRESSAVG: 2488700 546.012 -196.31 -36.4177 -196.31 678.517 51.3018 -21.5936 43.1138 -1146.06 GPRESSAVG: 2488700 542.671 -199.772 -38.4448 -199.243 685.144 68.1611 -25.4393 44.0339 -1139.98 ENERGY: 2488700 6352.7949 12209.1789 4945.7597 247.7134 -113376.0683 1260.9585 3.5587 0.0000 35189.4433 -53166.6609 308.3080 -88356.1042 -52984.2883 308.4537 -12143.4072 102.3028 456447.8503 26.1564 29.2784 SMD 2488800 -17.9025 -6.67354 -19.2593 0 0 -87.0942 PRESSURE: 2488800 -11284.3 -157.424 -155.535 -157.424 -11051.7 136.904 -139.917 141.364 -13003.6 GPRESSURE: 2488800 847.985 -74.7188 -271.336 -118.844 944.531 244.522 -92.0701 277.18 -1050.87 PRESSAVG: 2488800 584.727 -48.6079 33.0925 -48.6079 691.6 80.9778 50.7308 78.4528 -1259.84 GPRESSAVG: 2488800 579.858 -45.5029 35.2344 -45.8064 686.374 70.7055 59.0508 87.9463 -1264.28 ENERGY: 2488800 6206.4612 12358.0550 4951.1691 253.5648 -113345.7672 1402.7270 2.7229 0.0000 35080.8928 -53090.1743 307.3570 -88171.0671 -52905.1029 309.3216 -11779.8683 247.2138 456249.6145 5.4949 0.6521 SMD 2488900 -18.6221 -6.99995 -19.3142 0 0 -68.3779 PRESSURE: 2488900 -11610.4 -8.92261 101.789 -8.92261 -11440.6 47.9617 113.687 38.9453 -12944.4 GPRESSURE: 2488900 978.321 63.346 84.7711 203.987 925.068 142.401 111.436 263.119 -757.129 PRESSAVG: 2488900 539.266 -110.76 -34.3485 -110.76 636.041 90.8232 -19.6473 90.7813 -1144.63 GPRESSAVG: 2488900 538.119 -110.039 -29.0727 -110.808 632.422 98.064 -16.0202 84.644 -1139.59 ENERGY: 2488900 6355.9844 12253.7334 5045.0192 235.9435 -113639.6266 1493.1391 2.8910 0.0000 35127.6080 -53125.3081 307.7663 -88252.9161 -52948.6675 308.7431 -11998.4613 382.0866 455930.4787 10.2256 10.3153 SMD 2489000 -18.7803 -6.71664 -19.5732 0 -0 21.2542 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2489000 -11676.7 -179.605 -289.142 -179.605 -12353.8 -141.959 -279.945 -156.027 -13610.2 GPRESSURE: 2489000 551.973 -246.68 -112.432 -124.003 202.811 -220.799 69.4534 -26.4876 -1631.31 PRESSAVG: 2489000 583.721 -39.7094 50.133 -39.7094 508.675 68.3194 60.6313 58.5797 -1158.72 GPRESSAVG: 2489000 586.187 -41.1168 49.8901 -40.2508 506.28 60.5777 54.8997 61.6355 -1152.14 TIMING: 2489000 CPU: 28205.7, 0.022859/step Wall: 28205.7, 0.022859/step, 30.2882 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2489000 6359.8404 12268.8690 4992.3619 238.6956 -113477.4466 1216.5614 2.6650 0.0000 35251.4531 -53147.0002 308.8513 -88398.4533 -52955.9339 308.7351 -12546.8757 -292.1750 457069.6531 -22.1069 -19.8895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2489000 WRITING COORDINATES TO DCD FILE AT STEP 2489000 WRITING COORDINATES TO RESTART FILE AT STEP 2489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2489000 FINISHED WRITING RESTART VELOCITIES SMD 2489100 -18.2792 -5.93872 -19.7176 0 -0 71.065 PRESSURE: 2489100 -11413.6 33.2343 -92.3571 33.2343 -10863.2 -38.1141 -81.5053 -40.8882 -13187.5 GPRESSURE: 2489100 657.236 -186.014 153.271 -172.212 1186.32 -100.368 60.4691 -8.87545 -1045.79 PRESSAVG: 2489100 589.038 -75.1193 -38.2788 -75.1193 676.096 -26.0426 -27.8965 -35.0241 -1279.81 GPRESSAVG: 2489100 584.928 -81.4881 -39.5554 -70.8109 674.555 -25.7108 -27.0422 -37.3949 -1300.78 ENERGY: 2489100 6278.0006 12215.9539 4994.8466 238.5406 -113320.0569 1232.4584 2.4956 0.0000 35238.9962 -53118.7650 308.7422 -88357.7612 -52937.8669 308.5943 -11821.4394 265.9231 455770.6160 -4.8916 -13.7648 SMD 2489200 -17.9757 -5.2648 -19.483 0 0 -10.7605 PRESSURE: 2489200 -11837.3 143.25 -195.888 143.25 -11732.5 163.358 -184.216 165.322 -14169.6 GPRESSURE: 2489200 182.595 -124.071 -42.2889 -67.9516 117.408 219.486 6.6578 340.146 -1848.63 PRESSAVG: 2489200 674.882 -43.9173 -9.12659 -43.9173 627.24 33.1081 3.42817 32.5001 -1348.42 GPRESSAVG: 2489200 674.352 -41.7354 -8.25201 -50.3983 632.464 35.3327 3.72878 41.4527 -1338.16 ENERGY: 2489200 6369.2792 12225.9862 4984.7660 258.0578 -113458.2948 1164.4622 2.0667 0.0000 35260.5191 -53193.1576 308.9307 -88453.6767 -53005.7845 308.2925 -12579.7863 -516.2073 456000.8370 -15.4327 -10.4472 SMD 2489300 -18.0366 -5.50699 -19.5965 0 -0 28.3195 PRESSURE: 2489300 -11802.4 48.5747 -167.532 48.5747 -10982.5 179.344 -154.557 170.866 -13418.3 GPRESSURE: 2489300 545.949 -94.5888 -85.7015 156.567 838.214 279.405 -169.461 284.561 -1180.94 PRESSAVG: 2489300 722.295 -11.1198 -5.33199 -11.1198 694.904 52.1608 6.85059 48.4154 -1416.91 GPRESSAVG: 2489300 732.128 -8.64925 -12.9537 -15.395 706.548 55.7087 2.49957 48.165 -1412.86 ENERGY: 2489300 6359.5261 12280.2622 5057.1803 239.8027 -113635.6364 1389.3245 2.8744 0.0000 35099.7043 -53206.9620 307.5218 -88306.6662 -53028.0392 308.6854 -12067.7411 67.7407 454863.3882 0.0953 8.6056 SMD 2489400 -17.3673 -6.08155 -19.9425 0 -0 148.154 PRESSURE: 2489400 -11895.7 131.34 -95.2209 131.34 -10950.3 -422.533 -85.8371 -432.651 -13275.9 GPRESSURE: 2489400 629.726 297.441 -23.7732 77.3055 1094.67 -248.687 -71.6895 -325.72 -855.128 PRESSAVG: 2489400 640.105 20.2984 -15.7397 20.2984 755.25 -41.5268 -4.48386 -53.5558 -1326.88 GPRESSAVG: 2489400 637.102 17.7609 -16.8431 30.9309 742.233 -42.3501 -6.57251 -64.8794 -1327.38 ENERGY: 2489400 6298.9846 12175.7300 5080.9696 241.2775 -113217.7318 1135.5942 3.0205 0.0000 35149.4857 -53132.6698 307.9579 -88282.1555 -52948.0474 308.0649 -12040.6556 289.7573 455246.8758 22.8249 17.3191 SMD 2489500 -16.8659 -6.59601 -19.7496 0 -0 80.817 PRESSURE: 2489500 -12305.6 -196.966 -30.3884 -196.966 -12169.2 -75.5749 -14.7931 -78.7132 -14174.8 GPRESSURE: 2489500 97.7003 -148.041 -68.563 59.173 357.651 -76.7065 -158.858 -16.2279 -1925.98 PRESSAVG: 2489500 472.721 -49.1391 -58.0773 -49.1391 797.759 -91.1776 -45.5808 -97.583 -1353.03 GPRESSAVG: 2489500 470.833 -48.6906 -43.9788 -54.2212 806.618 -95.1912 -40.4607 -92.7991 -1356.66 ENERGY: 2489500 6254.3275 12306.9061 5027.2315 263.6578 -113233.3546 1058.0179 2.0692 0.0000 35208.6415 -53112.5032 308.4762 -88321.1447 -52929.6991 308.5872 -12883.1765 -490.2097 456272.1967 -27.5181 -26.4022 SMD 2489600 -16.7827 -7.10237 -19.7964 0 -0 96.7094 PRESSURE: 2489600 -11594 -121.178 -44.0131 -121.178 -11510.1 -216.928 -25.47 -213.936 -13324.3 GPRESSURE: 2489600 748.895 -221.71 -79.6252 -102.967 672.946 -95.7436 -114.289 -213.197 -1087.41 PRESSAVG: 2489600 537.413 -25.9049 -60.9185 -25.9049 832.844 -1.08293 -44.0471 -2.40689 -1358.89 GPRESSAVG: 2489600 531.805 -25.0225 -72.261 -32.7556 827.09 -3.90849 -47.8361 -11.5947 -1357.98 ENERGY: 2489600 6343.6059 12076.6279 4972.8236 244.7918 -113481.7502 1442.8161 3.0461 0.0000 35236.1705 -53161.8682 308.7174 -88398.0388 -52980.7639 308.7819 -12142.8087 111.4771 455276.9282 3.7894 0.3043 SMD 2489700 -16.8054 -7.2903 -19.7382 0 -0 76.1443 PRESSURE: 2489700 -11343.6 -119.472 -88.8649 -119.472 -11238.1 48.3139 -73.6996 44.2672 -13915.6 GPRESSURE: 2489700 669.052 -176.191 -16.966 -13.5309 709.972 -6.90775 -197.071 11.1572 -1343.56 PRESSAVG: 2489700 468.183 52.6775 -6.66358 52.6775 742.095 6.04177 11.3391 6.06686 -1195.65 GPRESSAVG: 2489700 470.347 47.5684 -1.80582 56.9784 731.532 15.0123 9.59734 10.7299 -1203.19 ENERGY: 2489700 6308.9684 12130.2989 5010.3914 242.1355 -113430.7126 1280.7674 1.9414 0.0000 35196.9724 -53259.2371 308.3740 -88456.2096 -53073.6816 307.9484 -12165.7526 11.8212 456012.9556 4.8758 -0.4382 SMD 2489800 -17.1877 -6.98364 -19.6678 0 -0 51.3299 PRESSURE: 2489800 -11055.2 -59.6343 384.759 -59.6343 -10997.6 21.5661 398.01 16.0821 -12720 GPRESSURE: 2489800 1101.82 -121.411 272.507 -93.1908 931.596 67.5291 209.658 32.6345 -561.509 PRESSAVG: 2489800 551.261 -14.1064 -47.4167 -14.1064 642.46 33.9409 -31.964 29.0758 -1361.14 GPRESSAVG: 2489800 556.979 -9.35687 -59.4641 -15.8466 640.576 27.1801 -22.5882 34.296 -1348.74 ENERGY: 2489800 6248.0036 12120.0401 5001.1865 230.1289 -113490.3674 1367.8478 1.7308 0.0000 35342.9042 -53178.5255 309.6525 -88521.4297 -52992.7658 307.7239 -11590.9156 490.6372 455466.2785 -55.8051 -50.3951 SMD 2489900 -17.4516 -6.58261 -19.0334 0 0 -169.379 PRESSURE: 2489900 -11202.3 97.3098 17.2342 97.3098 -11007.3 187.555 40.4187 196.634 -13065.6 GPRESSURE: 2489900 593.115 56.2025 60.1911 -62.0822 760.023 27.1746 -29.2009 146.372 -1128.98 PRESSAVG: 2489900 462.424 -42.6589 -19.3236 -42.6589 805.565 -3.98932 -1.7645 0.943451 -1230.52 GPRESSAVG: 2489900 460.096 -43.2372 -15.3817 -42.7106 821.488 -1.59888 -3.34483 -0.20198 -1236.05 ENERGY: 2489900 6273.0226 12149.7090 5035.6912 248.6116 -113341.3313 1220.2801 2.3519 0.0000 35332.9717 -53078.6933 309.5655 -88411.6650 -52888.4180 308.9634 -11758.3784 74.7190 455987.2763 12.4894 15.1786 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2490000 -17.3957 -6.74587 -19.2471 0 0 -95.4968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2490000 -12058.8 -238.261 311.672 -238.261 -11226.4 -341.614 339.996 -331.944 -13671.9 GPRESSURE: 2490000 146.332 -49.908 97.0596 41.591 510.471 -220.126 105.464 -140.359 -1595.07 PRESSAVG: 2490000 467.45 -2.26504 30.422 -2.26504 608.81 -138.215 57.455 -131.658 -1134.84 GPRESSAVG: 2490000 467.258 -10.1296 36.6965 -0.581225 603.927 -133.916 49.0348 -117.808 -1134.3 TIMING: 2490000 CPU: 28228.7, 0.0229139/step Wall: 28228.7, 0.022914/step, 30.3546 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490000 6338.5155 12317.1982 5063.8656 263.4187 -113238.1782 1274.5036 4.4328 0.0000 34909.9007 -53066.3430 305.8588 -87976.2437 -52882.5541 308.2127 -12319.0098 -312.7563 456708.8889 -19.5276 -21.0383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2490000 WRITING COORDINATES TO DCD FILE AT STEP 2490000 WRITING COORDINATES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART VELOCITIES SMD 2490100 -17.2775 -7.04314 -19.4914 0 0 -10.9932 PRESSURE: 2490100 -11889.2 143.693 -89.4395 143.693 -11192 -495.064 -75.4991 -483.526 -12969.1 GPRESSURE: 2490100 419.556 229.94 -248.439 269.55 972.159 -181.25 -143.155 -219.532 -1035.56 PRESSAVG: 2490100 551.982 -72.5856 20.6385 -72.5856 579.137 -157.182 39.9893 -145.543 -1182.17 GPRESSAVG: 2490100 561.509 -56.1455 22.4876 -75.9885 580.206 -151.256 38.5949 -155.945 -1177.94 ENERGY: 2490100 6377.5349 12243.3738 4995.4820 247.2268 -113315.8068 1300.2495 3.1541 0.0000 35001.6420 -53147.1438 306.6626 -88148.7858 -52961.8661 308.7615 -12016.7681 118.7190 456219.4772 -17.0159 -12.0762 SMD 2490200 -16.8705 -6.76047 -19.5914 0 -0 23.4005 PRESSURE: 2490200 -11460 -120.906 -187.383 -120.906 -11515.1 -407.911 -174.541 -408.894 -13275.5 GPRESSURE: 2490200 839.216 61.9011 -347.796 -96.3277 844.644 -113.71 -82.8706 -199.743 -1393.38 PRESSAVG: 2490200 699.952 -45.3349 -48.184 -45.3349 668.627 -137.489 -33.6522 -131.382 -1318.48 GPRESSAVG: 2490200 688.282 -54.2182 -52.3656 -35.0376 665.812 -142.343 -25.6891 -136.938 -1317.39 ENERGY: 2490200 6320.2405 12239.4717 4985.6139 253.8800 -113550.1263 1380.4509 1.7962 0.0000 35174.1783 -53194.4948 308.1743 -88368.6731 -53012.0305 308.8360 -12083.5699 96.8271 455388.7430 16.6985 12.2338 SMD 2490300 -17.5943 -6.62846 -19.7018 0 -0 61.4067 PRESSURE: 2490300 -11627 44.098 -143.903 44.098 -12143 -433.238 -133.255 -432.575 -12886.5 GPRESSURE: 2490300 794.112 201.103 -87.4352 126.704 383.639 -90.7756 -85.7207 -93.2144 -1006.67 PRESSAVG: 2490300 555.974 -117.451 -66.2728 -117.451 571.65 -162.842 -55.4511 -166.597 -1178.12 GPRESSAVG: 2490300 562.335 -115.661 -66.1439 -122.576 576.962 -166.29 -51.8869 -162.903 -1190.5 ENERGY: 2490300 6344.9391 12385.2841 4917.0334 247.0713 -113513.1088 1350.6346 1.3994 0.0000 35158.1384 -53108.6085 308.0337 -88266.7469 -52924.7266 308.7686 -12218.8031 57.0267 455918.5040 -16.8309 -17.0665 SMD 2490400 -17.6519 -6.47365 -19.4965 0 0 -10.2627 PRESSURE: 2490400 -11236.9 -159.859 -231.806 -159.859 -11697 -126.828 -214.175 -126.618 -12730.7 GPRESSURE: 2490400 981.074 -51.4266 -267.204 81.9502 997.369 179.859 -19.4388 62.6512 -843.573 PRESSAVG: 2490400 614.522 -7.16256 -9.58053 -7.16256 592.402 -75.3134 6.54909 -73.4389 -1204.48 GPRESSAVG: 2490400 614.095 -9.94338 -10.3164 -5.56756 587.315 -70.6825 13.6028 -73.5514 -1200.88 ENERGY: 2490400 6342.6580 12165.9061 4987.4638 243.8857 -113386.8775 1350.8836 1.6020 0.0000 35114.7483 -53179.7301 307.6536 -88294.4783 -52989.9408 307.9696 -11888.1935 378.2900 455374.0948 0.8132 0.1761 SMD 2490500 -17.9709 -6.35635 -19.4231 0 0 -36.0946 PRESSURE: 2490500 -12196.3 -172.139 -209.258 -172.139 -12088.9 -312.548 -194.936 -314.095 -14217.8 GPRESSURE: 2490500 152.694 -47.1301 -167.092 -130.467 367.868 -130.78 -10.424 -110.705 -1888.98 PRESSAVG: 2490500 609.289 -19.5173 35.6154 -19.5173 621.22 -124.608 50.3663 -124.597 -1270.75 GPRESSAVG: 2490500 606.232 -10.4801 36.0075 -22.7215 616.965 -131.035 30.5964 -126.253 -1267.87 ENERGY: 2490500 6352.4965 12365.6770 4910.7564 247.9685 -113067.1485 924.6214 1.0173 0.0000 35163.2432 -53101.3681 308.0785 -88264.6113 -52914.1277 308.5392 -12834.3267 -456.1391 456286.6064 -13.4146 -14.8914 SMD 2490600 -18.2978 -5.56759 -19.4749 0 0 -18.4596 PRESSURE: 2490600 -11319.8 220.561 22.6399 220.561 -11816.9 5.40941 33.5247 -5.04707 -13471.7 GPRESSURE: 2490600 1027.36 203.759 156.245 35.3466 517.794 5.41379 157.355 0.104648 -973.073 PRESSAVG: 2490600 655.881 -17.815 -86.9269 -17.815 672.619 -132.423 -72.7454 -138.052 -1303.39 GPRESSAVG: 2490600 657.896 -26.4582 -83.8172 -13.2964 675.404 -126.066 -60.9484 -139.238 -1300.14 ENERGY: 2490600 6349.1273 12239.0498 4969.8110 254.1471 -113416.1059 1280.2757 0.9110 0.0000 35224.8529 -53097.9312 308.6183 -88322.7841 -52914.8182 308.3909 -12202.7907 190.6930 455326.6146 8.3692 11.0528 SMD 2490700 -18.6536 -5.78672 -19.5833 0 -0 18.8808 PRESSURE: 2490700 -11340 341.362 160.746 341.362 -10961.8 30.0318 172.672 37.9624 -13545.4 GPRESSURE: 2490700 763.581 302.049 246.794 583.537 803.644 -62.2406 269.378 27.7496 -1411.67 PRESSAVG: 2490700 696.275 111.169 101.463 111.169 535.034 -41.0955 112.938 -40.3454 -1282.83 GPRESSAVG: 2490700 686.892 108.82 109.565 105.291 531.018 -44.1458 100.929 -46.0836 -1286.3 ENERGY: 2490700 6280.7762 12309.6354 4974.2427 271.0430 -113278.9304 1215.0550 1.7408 0.0000 35238.9730 -52987.4644 308.7420 -88226.4374 -52800.9688 308.7980 -11949.0821 51.8508 456458.4341 -17.1731 -22.7976 SMD 2490800 -18.5366 -5.88437 -19.3934 0 0 -47.4378 PRESSURE: 2490800 -11443.3 200.348 101.898 200.348 -10831.3 -32.7658 114.458 -8.27414 -13685.4 GPRESSURE: 2490800 464.072 100.425 208.138 126.008 784.635 -47.1871 256.252 -73.7647 -1508.98 PRESSAVG: 2490800 565.229 31.8475 122.104 31.8475 657.484 -62.3511 136.862 -45.1614 -1246.46 GPRESSAVG: 2490800 575 30.0145 121.321 42.1577 660.966 -62.5476 150.102 -41.4917 -1247.15 ENERGY: 2490800 6380.2693 12277.6193 4994.3019 265.3421 -113170.6819 1070.3552 2.3638 0.0000 35093.9895 -53086.4409 307.4717 -88180.4304 -52907.2285 308.7758 -11986.6607 -86.7567 456674.5112 -7.9150 -3.7282 SMD 2490900 -18.0821 -6.05659 -19.3307 0 0 -69.5856 PRESSURE: 2490900 -11256.6 86.7549 -255.12 86.7549 -11432.9 -117.912 -241.325 -112.571 -13976.6 GPRESSURE: 2490900 491.992 -90.2991 192.121 108.685 460.17 -191.657 24.0598 -102.414 -1726.88 PRESSAVG: 2490900 652.717 76.175 147.762 76.175 748.096 -12.6129 158.793 2.07926 -1406.5 GPRESSAVG: 2490900 653.417 72.813 145.795 67.4868 746.703 -10.1183 156.142 4.95229 -1395.15 ENERGY: 2490900 6375.5430 12213.1371 4963.1599 229.4712 -113200.1880 1118.6707 1.3569 0.0000 35183.3057 -53115.5434 308.2542 -88298.8491 -52930.1043 308.6041 -12222.0320 -258.2405 455642.3883 -1.8963 1.6559 SMD 2491000 -17.6565 -5.64259 -19.2051 0 0 -113.564 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2491000 -12104.4 342.012 14.5652 342.012 -11485.9 423.589 32.8199 426.56 -13425.9 GPRESSURE: 2491000 281.976 276.648 150.737 412.475 495.128 194.008 280.436 308.325 -1418.73 PRESSAVG: 2491000 704.937 -48.6767 128.12 -48.6767 689.421 -29.7057 143.108 -29.2356 -1422.98 GPRESSAVG: 2491000 712.447 -45.0605 115.818 -43.0044 681.424 -28.9937 146.936 -26.3613 -1430.77 TIMING: 2491000 CPU: 28251.5, 0.0228082/step Wall: 28251.5, 0.0228082/step, 30.2082 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2491000 6418.0626 12310.5366 4941.8471 258.4245 -113475.1843 1169.2341 2.5742 0.0000 35291.7347 -53082.7704 309.2042 -88374.5051 -52898.7115 308.8682 -12338.7259 -213.8745 455621.8008 -9.5418 -12.2994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2491000 WRITING COORDINATES TO DCD FILE AT STEP 2491000 WRITING COORDINATES TO RESTART FILE AT STEP 2491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2491000 FINISHED WRITING RESTART VELOCITIES SMD 2491100 -17.8404 -5.58966 -19.4665 0 0 -23.1185 PRESSURE: 2491100 -11475.9 -75.2124 6.21494 -75.2124 -11276.5 -107.112 22.3357 -107.465 -13159.3 GPRESSURE: 2491100 755.955 -112.122 363.202 -109.873 1011.6 -22.1453 264.223 -4.1869 -961.501 PRESSAVG: 2491100 709.814 -37.632 49.0364 -37.632 595.226 -66.5748 68.8412 -65.1654 -1321.12 GPRESSAVG: 2491100 700.053 -36.8965 41.3754 -39.5689 618.642 -62.7737 66.9006 -72.6113 -1324.58 ENERGY: 2491100 6482.6670 12254.8313 5005.8451 215.1257 -113430.7679 1401.6724 2.9053 0.0000 34961.0198 -53106.7013 306.3067 -88067.7211 -52920.9263 309.0092 -11970.5701 268.6860 456030.1615 -5.3589 -1.9608 SMD 2491200 -18.0575 -5.13549 -19.9765 0 -0 153.728 PRESSURE: 2491200 -11667.3 25.0618 -204.632 25.0618 -11795.8 -283.784 -185.342 -288.602 -14026.8 GPRESSURE: 2491200 651.841 -65.6688 20.7809 -1.00158 554.873 -132.463 82.6881 -56.3974 -1772.6 PRESSAVG: 2491200 714.228 -33.0305 -39.9799 -33.0305 620.702 -61.4265 -23.0336 -63.341 -1319.39 GPRESSAVG: 2491200 715.612 -30.3836 -33.1854 -38.1165 613.014 -67.0952 -19.6433 -58.0517 -1316.46 ENERGY: 2491200 6307.9277 12296.7904 4947.8042 241.9602 -113653.2272 1350.0216 5.2133 0.0000 35241.4009 -53262.1089 308.7632 -88503.5098 -53076.5581 309.1021 -12496.6333 -188.6273 456333.7489 5.1811 4.0551 LDB: ============= START OF LOAD BALANCING ============== 28263.7 LDB: ============== END OF LOAD BALANCING =============== 28263.7 SMD 2491300 -18.1472 -5.21629 -20.0784 0 -0 188.774 PRESSURE: 2491300 -11300.5 44.4045 -149.879 44.4045 -12403.4 -18.4017 -129.864 -26.9506 -13546.6 GPRESSURE: 2491300 1132.84 230.76 -144.717 -15.793 127.835 -265.091 -92.1085 -14.9131 -1474.42 PRESSAVG: 2491300 791.85 -16.9978 -53.5364 -16.9978 522.477 -13.9845 -35.342 -24.7448 -1371.51 GPRESSAVG: 2491300 788.181 -13.0397 -49.039 -4.67383 512.883 -16.4811 -44.631 -32.5759 -1369.79 ENERGY: 2491300 6341.4831 12364.0196 4975.4397 235.9713 -113807.7975 1479.6293 5.1412 0.0000 35089.9482 -53316.1650 307.4363 -88406.1132 -53132.5222 308.7757 -12416.8359 -71.2514 456916.2305 -19.0599 -22.9085 LDB: ============= START OF LOAD BALANCING ============== 28266 LDB: TIME 28266 LOAD: AVG 1.51383 MAX 1.54848 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23045 LDB: TIME 28266 LOAD: AVG 1.51383 MAX 1.54848 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23045 LDB: ============== END OF LOAD BALANCING =============== 28266 SMD 2491400 -18.1733 -5.86264 -19.9302 0 -0 136.958 PRESSURE: 2491400 -11411.3 -302.31 -282.451 -302.31 -11776.3 -108.549 -269.771 -114.429 -13296.5 GPRESSURE: 2491400 1015.08 -163.841 -116.534 -170.994 505.223 -4.07383 -71.3906 -8.89142 -1373.76 PRESSAVG: 2491400 811.624 -38.3945 -110.319 -38.3945 441.877 32.4692 -94.0794 23.012 -1294.56 GPRESSAVG: 2491400 812.454 -36.0384 -103.099 -51.6554 453.252 35.2046 -91.7761 31.3833 -1301.23 ENERGY: 2491400 6488.0943 12217.2008 4967.3747 242.2134 -113597.7134 1372.7831 1.7756 0.0000 34997.4112 -53310.8603 306.6256 -88308.2715 -53134.5105 307.8466 -12161.3455 48.8506 456773.4496 -13.6864 -11.8418 SMD 2491500 -18.007 -5.89742 -20.0249 0 -0 169.481 PRESSURE: 2491500 -11824.3 121.169 -126.781 121.169 -11635.4 -56.8894 -120.977 -58.1897 -12895.6 GPRESSURE: 2491500 424.868 93.147 -8.03088 171.394 447.455 85.0691 -133.699 -63.3821 -931.435 PRESSAVG: 2491500 821.092 -54.0777 50.3778 -54.0777 489.676 -18.3598 58.2005 -18.246 -1251.78 GPRESSAVG: 2491500 814.544 -63.6642 43.7023 -48.5101 491.262 -15.5566 56.4376 -13.536 -1242.45 ENERGY: 2491500 6350.4388 12156.8548 5011.8768 247.5573 -113477.5369 1156.7725 0.7252 0.0000 35222.7944 -53330.5171 308.6002 -88553.3115 -53141.7629 308.4875 -12118.4125 -19.7038 455941.6292 19.6618 21.1182 SMD 2491600 -17.7051 -6.20079 -19.5272 0 0 -3.75742 PRESSURE: 2491600 -12000.1 17.4396 437.069 17.4396 -12176.7 91.8905 451.291 94.667 -13893.5 GPRESSURE: 2491600 486.128 120.099 307.301 139.973 107.398 -45.5641 150.246 42.6773 -1519.54 PRESSAVG: 2491600 660.496 -3.58851 29.3523 -3.58851 437.562 -94.2424 39.1288 -92.7315 -1116.91 GPRESSAVG: 2491600 663.568 -0.764537 18.2444 -7.90502 432.009 -101.919 42.8371 -103.142 -1119.76 ENERGY: 2491600 6403.1673 12129.5154 4943.7335 256.3074 -113382.6575 1085.2057 1.0779 0.0000 35250.8698 -53312.7805 308.8462 -88563.6503 -53121.0518 308.4426 -12690.1140 -308.6720 456029.0016 -6.2838 -8.0596 SMD 2491700 -17.8696 -6.90328 -19.6874 0 -0 51.557 PRESSURE: 2491700 -10892.4 122.893 146.348 122.893 -11744.1 -105.747 158.501 -107.632 -12408.7 GPRESSURE: 2491700 1145.03 197.19 86.3883 140.661 443.646 -218.467 77.0126 -442.776 -479.394 PRESSAVG: 2491700 689.121 41.0382 157.667 41.0382 470.699 -20.4967 170.152 -22.4234 -1051.79 GPRESSAVG: 2491700 695.863 29.1215 166.205 33.6622 464.304 -14.5923 164.745 -13.33 -1055.73 ENERGY: 2491700 6396.9211 12288.4480 5002.3031 229.2898 -113394.0255 1245.6593 1.6261 0.0000 34995.8116 -53233.9666 306.6115 -88229.7781 -53051.3108 308.6988 -11681.7329 369.7616 455639.3510 36.0112 34.8120 SMD 2491800 -17.9153 -6.71701 -19.678 0 -0 47.9408 PRESSURE: 2491800 -11317.1 -296.107 97.9384 -296.107 -11712.6 189.036 109.165 184.29 -13238.5 GPRESSURE: 2491800 615.96 -228.638 -114.502 -293.241 418.804 -37.3603 50.5569 -8.12229 -1162.62 PRESSAVG: 2491800 698.479 -41.1788 78.7292 -41.1788 362.443 43.4366 89.4561 43.0676 -1018.3 GPRESSAVG: 2491800 689.901 -24.1947 75.0697 -36.0663 362.967 46.4675 101.339 37.2828 -1008.86 ENERGY: 2491800 6317.8751 12097.6295 5006.7432 274.5084 -112987.2341 921.0751 1.2610 0.0000 35077.7484 -53290.3936 307.3294 -88368.1420 -53106.1551 308.2250 -12089.4233 -42.6199 455743.0790 14.2085 14.6709 SMD 2491900 -17.7759 -6.29744 -19.2919 0 0 -86.5461 PRESSURE: 2491900 -10460.7 183.966 -5.09808 183.966 -11296.3 -302.137 9.58259 -296.17 -13145.9 GPRESSURE: 2491900 1446.29 42.2858 -52.8789 6.37177 812.738 -156.983 -283.066 -140.334 -837.111 PRESSAVG: 2491900 715.037 -81.1409 19.8259 -81.1409 437.926 -9.81043 35.1237 -9.12953 -1138.25 GPRESSAVG: 2491900 719.718 -93.5719 18.5912 -82.3436 440.939 -8.68364 33.2208 -6.44406 -1139.53 ENERGY: 2491900 6353.5738 12209.9704 4990.4646 278.4919 -113273.9343 1167.4872 1.2042 0.0000 35070.9984 -53201.7437 307.2703 -88272.7422 -53018.7968 307.4897 -11634.3075 473.9720 455145.3147 4.9048 7.0436 SMD 2492000 -18.0209 -5.99708 -19.5731 0 -0 10.7962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2492000 -11498.7 -179.286 61.1589 -179.286 -12542.3 -117.443 75.8227 -104.232 -13615.8 GPRESSURE: 2492000 504.687 -72.4102 -55.9696 -250.552 -8.38297 -435.612 -40.8684 -128.378 -1380.43 PRESSAVG: 2492000 691.084 -101.225 40.676 -101.225 531.466 -42.4072 53.2156 -31.8659 -1190.7 GPRESSAVG: 2492000 695.807 -101.724 54.9429 -84.8826 537.601 -48.7677 44.4528 -23.6856 -1193.36 TIMING: 2492000 CPU: 28274.4, 0.0228915/step Wall: 28274.4, 0.0228915/step, 30.3122 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2492000 6382.0939 12114.7478 4985.8695 235.6255 -112818.9835 688.2165 1.1043 0.0000 35246.7956 -53164.5304 308.8105 -88411.3260 -52979.5350 308.4605 -12552.2654 -294.7092 455747.0356 10.6159 13.3486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2492000 WRITING COORDINATES TO DCD FILE AT STEP 2492000 WRITING COORDINATES TO RESTART FILE AT STEP 2492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2492000 FINISHED WRITING RESTART VELOCITIES SMD 2492100 -18.4056 -5.93506 -19.9119 0 -0 128.14 PRESSURE: 2492100 -11813.7 74.2047 -123.707 74.2047 -12219.8 168.664 -113.755 171.784 -13658 GPRESSURE: 2492100 372.01 42.4406 -2.89706 -150.402 350.449 -58.0915 -90.5759 -81.6135 -1363.03 PRESSAVG: 2492100 684.992 -98.5449 40.0304 -98.5449 477.252 -119.014 50.117 -110.689 -1168.97 GPRESSAVG: 2492100 687.306 -92.4211 35.1104 -111.294 482.403 -116.418 50.8547 -112.326 -1177.75 ENERGY: 2492100 6438.7063 12316.1051 5051.6959 254.4385 -113180.3910 975.3312 1.0199 0.0000 34986.1371 -53156.9570 306.5268 -88143.0940 -52969.0113 308.4213 -12563.8600 -213.5237 455616.2647 -2.2430 -2.6798 SMD 2492200 -17.9235 -5.97915 -19.6346 0 -0 31.4888 PRESSURE: 2492200 -12145.4 163.75 -5.78241 163.75 -12497.3 -196.872 5.52097 -205.43 -14062.7 GPRESSURE: 2492200 330.87 91.1266 -82.9664 -7.26357 247.132 -131.651 -94.3936 -81.1491 -1601.85 PRESSAVG: 2492200 690.457 -27.6809 57.8472 -27.6809 569.578 -31.706 69.4117 -35.4252 -1130.22 GPRESSAVG: 2492200 687.878 -26.2997 61.9542 -29.3577 553.956 -35.7997 73.7837 -39.4926 -1121.33 ENERGY: 2492200 6436.3127 12184.4650 4948.6997 240.4191 -113136.5127 804.1349 1.6463 0.0000 35235.7806 -53285.0545 308.7140 -88520.8351 -53095.4841 307.7608 -12901.7999 -341.2828 455974.0335 43.2731 40.1672 SMD 2492300 -17.5899 -5.84774 -19.7447 0 -0 69.3633 PRESSURE: 2492300 -11425.2 339.91 58.4783 339.91 -11272.7 20.4588 74.8806 22.3975 -13367.9 GPRESSURE: 2492300 917.344 142.096 139.063 -16.7543 828.958 -30.8345 311.007 -24.185 -1375.69 PRESSAVG: 2492300 603.305 -35.1616 35.2914 -35.1616 524.666 -59.6747 48.4149 -63.5141 -1106.2 GPRESSAVG: 2492300 595.125 -38.3377 24.9375 -39.6596 520.541 -57.3001 50.0214 -64.4124 -1118.08 ENERGY: 2492300 6322.7718 12232.2234 5000.6998 237.8771 -113569.1532 1258.3157 2.0068 0.0000 35214.9104 -53300.3483 308.5311 -88515.2587 -53113.4831 307.9874 -12021.9392 123.5372 455662.7442 7.2557 -0.8038 SMD 2492400 -17.5367 -6.36372 -19.8406 0 -0 102.342 PRESSURE: 2492400 -11151.1 -57.2366 -196.127 -57.2366 -11152 270.403 -181.516 279.39 -13021 GPRESSURE: 2492400 1033.03 164.889 146.139 -46.0285 841.463 -31.2344 54.6698 69.2856 -1043.49 PRESSAVG: 2492400 543.311 -9.77239 60.4344 -9.77239 604.523 -93.9542 75.6752 -92.2987 -1233.12 GPRESSAVG: 2492400 547.661 -1.92038 65.219 -4.74442 611.98 -94.7675 71.8911 -91.5146 -1229.49 ENERGY: 2492400 6403.0599 12208.0665 5007.8792 247.8101 -113466.8300 1217.7050 2.4312 0.0000 35092.6010 -53287.2771 307.4595 -88379.8780 -53105.5459 307.9024 -11774.7140 277.0032 455369.3840 -28.4303 -23.2831 SMD 2492500 -17.4021 -6.86541 -19.4607 0 0 -29.9939 PRESSURE: 2492500 -11828.9 -125.269 -431.112 -125.269 -11867.6 -94.6788 -423.361 -92.4118 -13285 GPRESSURE: 2492500 478.644 -120.599 -208.54 -208.26 289.269 -14.2116 -280.034 -25.4382 -1341.45 PRESSAVG: 2492500 618.572 -82.0093 -42.7998 -82.0093 538.302 -77.8021 -31.1166 -70.9239 -1162.92 GPRESSAVG: 2492500 619.926 -85.2645 -41.3079 -68.1302 554.036 -75.9279 -33.664 -82.3158 -1160.39 ENERGY: 2492500 6423.6033 12080.0666 5008.3808 237.9834 -113476.4668 1243.8584 1.0112 0.0000 35166.9180 -53314.6450 308.1107 -88481.5630 -53121.3007 308.0414 -12327.1473 -191.1806 455554.9459 -2.0161 4.5231 SMD 2492600 -16.9926 -6.54217 -19.392 0 0 -54.208 PRESSURE: 2492600 -11711.3 -144.425 -91.4759 -144.425 -12008 -192.201 -84.9702 -183.187 -12968.7 GPRESSURE: 2492600 571.917 -47.4327 -84.0974 -198.437 552.35 -219.763 1.70631 -30.0424 -1187.92 PRESSAVG: 2492600 751.932 -71.6214 -48.2121 -71.6214 464.731 -125.252 -40.7136 -117.309 -1135.12 GPRESSAVG: 2492600 743.943 -75.3326 -51.0437 -82.714 464.272 -122.988 -39.1346 -108.164 -1136.17 ENERGY: 2492600 6279.8249 12270.9024 5024.3352 255.0230 -113387.6682 1238.2647 0.7180 0.0000 35032.9034 -53285.6966 306.9365 -88318.6000 -53100.3219 308.2522 -12229.3267 -21.2176 455373.3749 27.1810 24.0150 SMD 2492700 -17.0812 -7.13364 -19.5414 0 0 -2.6459 PRESSURE: 2492700 -11672.1 -204.728 -248.197 -204.728 -12261 114.546 -240.803 123.221 -13269.2 GPRESSURE: 2492700 499.1 35.3052 -135.714 166.664 133.87 76.2177 -30.644 142.924 -1266.86 PRESSAVG: 2492700 680.656 -167.04 -30.4806 -167.04 510.251 15.5823 -21.2038 24.0755 -1128.99 GPRESSAVG: 2492700 688.826 -167.646 -34.1056 -170.645 507.627 6.69256 -19.8269 27.831 -1130.95 ENERGY: 2492700 6450.6219 12176.4410 4998.9992 255.2008 -113601.3333 1107.9152 1.1496 0.0000 35323.2734 -53287.7320 309.4806 -88611.0055 -53104.8923 307.9219 -12400.7773 -211.2964 455528.3077 20.6390 21.8355 SMD 2492800 -16.6344 -6.84599 -19.577 0 -0 9.38522 PRESSURE: 2492800 -10959.9 -227.972 10.5939 -227.972 -11390.4 -93.0984 19.5484 -93.347 -13221.3 GPRESSURE: 2492800 915.854 -172.076 -231.011 -127.892 1000.26 -210.513 -126.812 4.49987 -1237.54 PRESSAVG: 2492800 630.215 -147.78 64.9218 -147.78 546.985 12.5045 70.1495 18.7276 -1074.53 GPRESSAVG: 2492800 631.867 -151.062 68.0796 -144.642 540.293 16.0102 76.2424 7.43546 -1065.71 ENERGY: 2492800 6500.2739 12178.4226 4944.8798 264.0360 -113370.9140 969.3504 1.1148 0.0000 35235.4468 -53277.3897 308.7111 -88512.8366 -53099.1108 308.5017 -11857.2054 226.1935 455350.0158 34.2240 35.4822 SMD 2492900 -17.4703 -6.7236 -19.274 0 0 -96.2441 PRESSURE: 2492900 -11492 -349.232 -86.8712 -349.232 -11740.7 -185.43 -75.7331 -185.714 -12754.4 GPRESSURE: 2492900 840.781 -181.01 67.9344 -187.446 774.194 -241.984 -59.2256 -219.213 -772.486 PRESSAVG: 2492900 560.047 54.3766 10.2682 54.3766 520.34 -43.1187 23.1478 -43.8439 -1050.87 GPRESSAVG: 2492900 557.991 66.9547 -2.32644 57.6732 523.225 -41.0011 27.8007 -41.3087 -1050.27 ENERGY: 2492900 6461.5759 12217.7150 4956.6125 236.0321 -113561.4978 1295.7154 1.4257 0.0000 35051.6573 -53340.7639 307.1008 -88392.4213 -53159.9711 308.4109 -11995.6704 280.8295 455265.1492 9.8394 10.3163 SMD 2493000 -17.5672 -6.82895 -19.5685 0 -0 5.71694 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2493000 -11650.8 -615.708 -47.3408 -615.708 -11981.7 95.2687 -31.7314 98.7894 -12907.8 GPRESSURE: 2493000 564.206 -418.15 92.9721 -417.539 251.966 134.759 -82.1206 -8.49317 -828.77 PRESSAVG: 2493000 661.337 -102.47 -26.7819 -102.47 471.424 -47.3024 -12.9319 -41.2794 -1141.45 GPRESSAVG: 2493000 661.902 -110.054 -18.4095 -103.652 472.651 -47.5883 -28.3867 -34.4946 -1151.67 TIMING: 2493000 CPU: 28297.2, 0.0228848/step Wall: 28297.2, 0.0228848/step, 30.2969 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2493000 6393.0768 12246.9969 4954.7891 247.5429 -113517.2053 1132.7865 1.7347 0.0000 35262.5755 -53277.7028 308.9488 -88540.2783 -53089.1476 307.6742 -12180.1426 -4.1995 455945.3646 -2.8949 -5.7047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2493000 WRITING COORDINATES TO DCD FILE AT STEP 2493000 WRITING COORDINATES TO RESTART FILE AT STEP 2493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2493000 FINISHED WRITING RESTART VELOCITIES SMD 2493100 -16.9279 -6.81373 -19.404 0 0 -51.75 PRESSURE: 2493100 -12126.4 -234.059 116.152 -234.059 -11478.6 119.716 126.81 126.338 -13017.8 GPRESSURE: 2493100 305.231 49.3733 267.029 -25.8946 643.628 88.0102 144.59 246.468 -809.271 PRESSAVG: 2493100 591.434 -47.913 -50.3871 -47.913 531.328 -9.10412 -37.4031 -2.6207 -1072.66 GPRESSAVG: 2493100 594.21 -48.002 -44.4997 -48.3555 528.959 -5.81857 -41.1365 -15.5435 -1074.49 ENERGY: 2493100 6393.5575 12272.4805 5020.5171 264.1741 -113499.6704 1246.7298 1.1577 0.0000 35006.6062 -53294.4475 306.7061 -88301.0537 -53111.9766 308.4740 -12207.5714 46.5290 455887.6797 16.7017 16.2276 SMD 2493200 -16.5029 -6.83358 -19.5347 0 0 -6.71272 PRESSURE: 2493200 -11700.4 -37.232 -108.562 -37.232 -11741.5 411.112 -89.6392 404.802 -13342.8 GPRESSURE: 2493200 894.594 11.7745 55.4582 39.0655 816.491 280.091 19.5491 257.407 -1144.53 PRESSAVG: 2493200 604.915 -154.338 -116.577 -154.338 618.741 17.3513 -101.669 18.9933 -1160.47 GPRESSAVG: 2493200 602.58 -147.928 -114.078 -149.728 617.008 9.79739 -88.5709 26.7797 -1147.48 ENERGY: 2493200 6391.5357 12253.1278 5008.3541 253.3137 -113639.5140 1205.2338 2.4377 0.0000 35220.2843 -53305.2269 308.5782 -88525.5112 -53111.3259 308.4590 -12261.5775 188.8507 454656.1073 21.0634 24.0346 SMD 2493300 -16.7017 -6.82469 -19.8587 0 -0 105.506 PRESSURE: 2493300 -11506.1 105.639 166.378 105.639 -11804.6 20.6337 180.298 17.9597 -13193.1 GPRESSURE: 2493300 1006.12 32.5819 238.277 79.6173 555.18 -76.5143 232.147 -41.9077 -1063.96 PRESSAVG: 2493300 647.716 -123.233 -53.7399 -123.233 545.24 -42.1181 -38.6085 -46.388 -1134.26 GPRESSAVG: 2493300 650.953 -135.46 -60.1547 -120.93 545.662 -34.9257 -43.5364 -35.8947 -1141.55 ENERGY: 2493300 6272.3554 12269.2986 5036.5659 242.6935 -113587.5052 1176.9496 1.8526 0.0000 35251.3734 -53336.4162 308.8506 -88587.7896 -53148.1982 308.9058 -12167.9025 165.7801 454919.4561 19.5670 18.3565 SMD 2493400 -16.8339 -7.11012 -19.6559 0 -0 34.7134 PRESSURE: 2493400 -11970.7 16.2461 499.861 16.2461 -11600.6 -204.776 515.838 -201.516 -13169.5 GPRESSURE: 2493400 660.359 -212.148 332.754 -131.852 388.604 -455.135 223.903 -248.633 -1280.94 PRESSAVG: 2493400 575.201 -85.1451 68.2168 -85.1451 579.102 -62.4759 82.3844 -62.8128 -1120.54 GPRESSAVG: 2493400 570.512 -74.9563 68.149 -94.8744 572.374 -70.7759 69.6723 -67.1376 -1123.98 ENERGY: 2493400 6356.8519 12279.1812 4989.1638 237.4997 -113282.2254 1148.6813 1.7119 0.0000 34967.6655 -53301.4700 306.3649 -88269.1355 -53117.9595 308.0758 -12246.9105 -77.3248 455785.0270 11.2542 6.3037 SMD 2493500 -16.6158 -6.72732 -19.501 0 0 -19.4472 PRESSURE: 2493500 -12304 355.531 136.007 355.531 -11400.6 -90.5606 147.001 -86.3001 -13276.7 GPRESSURE: 2493500 -69.7101 114.72 161.368 28.8022 686.294 -180.082 96.9081 -134.973 -1287.76 PRESSAVG: 2493500 538.704 -42.1473 -30.9309 -42.1473 655.09 -77.5138 -17.3584 -71.9771 -1158.56 GPRESSAVG: 2493500 532.124 -38.4532 -34.4485 -38.8538 661.376 -67.6618 -4.21651 -75.899 -1149.51 ENERGY: 2493500 6384.3219 12175.4867 5015.5239 240.7336 -113338.2960 1115.3115 1.9358 0.0000 35120.1618 -53284.8208 307.7010 -88404.9826 -53107.1759 307.9398 -12327.0850 -223.7267 455404.5961 11.7437 14.6641 SMD 2493600 -17.033 -6.87957 -19.8215 0 -0 91.5534 PRESSURE: 2493600 -11767.4 236.52 237.815 236.52 -11446.9 201.334 244.88 198.061 -13237.9 GPRESSURE: 2493600 651.163 2.29969 290.66 175.032 644.276 4.80226 143.011 87.8257 -1314.54 PRESSAVG: 2493600 522.102 4.78558 -37.3507 4.78558 628.212 -44.9004 -29.9437 -45.0916 -1132.86 GPRESSAVG: 2493600 528.381 9.22934 -29.0465 6.16522 635.66 -48.1026 -37.7353 -41.7086 -1139.24 ENERGY: 2493600 6318.2979 12210.9223 5072.2453 251.7196 -113496.9804 1189.4395 1.4525 0.0000 35189.0754 -53263.8278 308.3048 -88452.9032 -53072.4041 307.8872 -12150.7331 -6.3680 455491.0221 5.8184 8.2678 SMD 2493700 -17.2594 -7.36491 -19.4666 0 0 -32.1057 PRESSURE: 2493700 -12219.4 147.662 72.7494 147.662 -11845.9 -71.5446 81.379 -72.4311 -13936.7 GPRESSURE: 2493700 146.514 82.2507 57.6242 -117.887 172.802 -230.238 73.6223 -246.133 -1675.07 PRESSAVG: 2493700 550.167 115.882 31.5352 115.882 507.684 -68.5782 37.0088 -71.7945 -1035.16 GPRESSAVG: 2493700 552.72 108.499 23.4247 116.339 510.586 -64.0712 44.6598 -76.7533 -1037.4 ENERGY: 2493700 6283.7840 12239.2325 5012.6341 271.1764 -113296.6347 1046.1316 2.1657 0.0000 35308.7433 -53132.7671 309.3532 -88441.5104 -52940.4327 308.8925 -12667.3177 -451.9194 456128.8527 7.5638 8.6358 SMD 2493800 -16.8139 -7.20855 -18.9477 0 0 -212.707 PRESSURE: 2493800 -11446.5 149.643 -41.7554 149.643 -10992.5 166.197 -29.3021 165.14 -12618.8 GPRESSURE: 2493800 709.061 184.313 -85.6297 241.971 1333.19 97.7077 17.5664 173.618 -602.561 PRESSAVG: 2493800 462.191 54.7362 -4.25105 54.7362 558.009 -34.2456 6.45295 -36.1096 -1008.33 GPRESSAVG: 2493800 457.524 59.7803 -1.79616 54.7366 554.868 -36.5171 5.7309 -34.5857 -1003.19 ENERGY: 2493800 6346.0709 12287.6479 4940.8190 246.6369 -113636.7394 1467.4642 1.0350 0.0000 35263.3168 -53083.7487 308.9553 -88347.0654 -52895.7192 309.3290 -11685.9087 479.8952 455592.0684 3.9582 3.0691 SMD 2493900 -16.3267 -7.30776 -18.6737 0 0 -308.249 PRESSURE: 2493900 -11464.6 13.5479 -126.443 13.5479 -11543.4 -214.491 -115.489 -203.931 -12722.3 GPRESSURE: 2493900 631.996 54.8096 -9.74816 100.335 658.141 5.51425 139.332 32.2048 -759.499 PRESSAVG: 2493900 557.064 128.211 4.44376 128.211 508.57 -34.8159 16.9412 -30.6023 -1081.95 GPRESSAVG: 2493900 555.955 112.391 11.1527 126.802 504.456 -33.8721 12.5101 -29.5687 -1079.24 ENERGY: 2493900 6445.3737 12225.5401 4996.4499 260.5077 -113072.7483 877.6484 1.1584 0.0000 35122.7840 -53143.2860 307.7240 -88266.0700 -52961.4130 308.4414 -11910.0693 176.8794 455724.7996 -5.4371 -6.2754 SMD 2494000 -16.4321 -6.8075 -18.7405 0 0 -285.371 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2494000 -11720.7 -110.797 40.4525 -110.797 -11953.2 106.429 47.4153 115.209 -13517.3 GPRESSURE: 2494000 543.055 -84.212 -74.0612 278.149 438.613 342.287 99.5855 124.009 -1176.96 PRESSAVG: 2494000 625.325 118.577 56.7412 118.577 510.272 -44.3172 61.1994 -34.5127 -1103.57 GPRESSAVG: 2494000 635.929 112.549 55.5648 120.978 504.608 -43.3559 61.1226 -40.1271 -1098.51 TIMING: 2494000 CPU: 28320.2, 0.0229479/step Wall: 28320.2, 0.0229479/step, 30.3741 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2494000 6427.4587 12275.7427 4985.4731 236.1153 -113248.1097 1133.0277 1.3258 0.0000 35082.9731 -53105.9935 307.3752 -88188.9665 -52917.0843 308.3093 -12397.0499 -65.0979 455409.2656 10.6745 14.0077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2494000 WRITING COORDINATES TO DCD FILE AT STEP 2494000 WRITING COORDINATES TO RESTART FILE AT STEP 2494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2494000 FINISHED WRITING RESTART VELOCITIES SMD 2494100 -16.8702 -7.08249 -19.2914 0 0 -94.3533 PRESSURE: 2494100 -11053 -65.4204 176.371 -65.4204 -11875.7 -382.729 175.113 -383.749 -12699.8 GPRESSURE: 2494100 1045.44 -131.068 92.1921 -40.9333 757.376 -272.503 214.86 -244.713 -690.914 PRESSAVG: 2494100 654.134 32.6087 41.5412 32.6087 452.834 10.6959 43.3673 10.0321 -1122.82 GPRESSAVG: 2494100 650.317 37.9178 30.3427 27.9568 457.733 9.88581 56.3019 12.5553 -1138.64 ENERGY: 2494100 6467.6507 12164.7744 4990.4957 254.9410 -113281.1926 1184.9232 0.7983 0.0000 35071.0310 -53146.5782 307.2706 -88217.6092 -52962.6847 308.2613 -11876.1429 370.6333 455185.1941 -5.2850 -10.1968 SMD 2494200 -17.336 -7.34409 -19.127 0 0 -151.806 PRESSURE: 2494200 -12117.1 415.737 121.521 415.737 -12554.2 31.9751 125.058 40.174 -12994.9 GPRESSURE: 2494200 241.687 1.06019 102.492 188.231 -45.6058 -57.8163 286.368 -129.729 -1009.66 PRESSAVG: 2494200 674.242 17.1254 97.105 17.1254 336.56 -67.3136 97.8736 -62.1444 -1080.02 GPRESSAVG: 2494200 656.216 12.2788 103.708 23.03 338.242 -72.0686 84.2229 -65.3867 -1075.53 ENERGY: 2494200 6386.0191 12106.9754 5010.6094 255.5098 -113256.9341 1038.9132 0.8393 0.0000 35249.5981 -53208.4697 308.8351 -88458.0679 -53021.7761 308.7250 -12555.4098 -271.1915 456153.9949 -23.0726 -27.0238 SMD 2494300 -17.2926 -7.19332 -19.2413 0 0 -112.467 PRESSURE: 2494300 -11802.1 78.6565 -42.936 78.6565 -11898.7 -145.077 -33.7716 -149.098 -12884.6 GPRESSURE: 2494300 675.486 -29.3595 -58.0236 23.8887 326.914 -151.407 366.254 -172.822 -1043.05 PRESSAVG: 2494300 549.327 65.732 -0.11657 65.732 429.521 -76.2717 7.11688 -72.3575 -883.957 GPRESSAVG: 2494300 558.603 75.2525 -0.0170446 60.1676 424.806 -69.4589 18.0409 -77.0308 -881.937 ENERGY: 2494300 6439.4103 12236.1668 4952.3261 221.5978 -113501.9536 1336.5981 1.3209 0.0000 35003.5211 -53311.0125 306.6791 -88314.5335 -53127.4516 308.2364 -12195.1381 -13.5518 454932.5101 31.6302 33.8238 SMD 2494400 -17.4737 -6.8235 -19.3624 0 0 -70.7231 PRESSURE: 2494400 -11914.9 -84.014 -49.4812 -84.014 -12096.5 -341.009 -34.9649 -351.636 -13435.4 GPRESSURE: 2494400 81.3817 -114.2 -38.7775 21.1797 75.3602 -361.777 28.1668 -44.7723 -1473.91 PRESSAVG: 2494400 574.539 -31.4645 44.0023 -31.4645 569.019 -70.6006 55.7471 -76.132 -1041.24 GPRESSAVG: 2494400 577.156 -28.483 37.3463 -34.9565 568.284 -79.6176 44.6427 -69.3096 -1043.03 ENERGY: 2494400 6398.8569 12217.8461 4964.7476 265.3416 -113052.1511 863.0533 2.1462 0.0000 35049.7689 -53290.3904 307.0843 -88340.1593 -53100.8823 308.1383 -12482.2848 -439.0557 455464.7497 34.1052 34.1371 SMD 2494500 -16.8764 -6.73961 -19.3943 0 0 -59.9878 PRESSURE: 2494500 -11033.7 -262.483 -180.887 -262.483 -11560.5 105.002 -164.006 95.4198 -12919.9 GPRESSURE: 2494500 1019.53 -77.1083 -75.5951 -288.386 718.828 173.199 21.5835 126.388 -824.57 PRESSAVG: 2494500 613.78 -21.8908 -9.04876 -21.8908 481.613 -51.3903 7.88108 -62.9082 -1081.11 GPRESSAVG: 2494500 602.028 -33.6178 -11.8731 -14.7174 492.809 -49.5059 12.3206 -54.7901 -1079.94 ENERGY: 2494500 6424.3896 12301.6476 4947.8287 263.1377 -113521.9848 1237.1977 2.6674 0.0000 35163.0419 -53182.0743 308.0767 -88345.1163 -52994.7452 308.3795 -11838.0347 304.5957 455274.6643 4.7610 4.9641 SMD 2494600 -17.0088 -6.29447 -19.0463 0 0 -181.248 PRESSURE: 2494600 -10967.5 -149.963 146.915 -149.963 -11413.2 207.331 174.768 200.695 -13125.9 GPRESSURE: 2494600 1013.67 -284.523 36.7762 -201.583 658.071 127.661 -14.2013 89.5238 -1346.3 PRESSAVG: 2494600 642.343 -91.4561 -42.1616 -91.4561 558.787 43.4522 -22.4791 33.1121 -1230.78 GPRESSAVG: 2494600 656.397 -76.1107 -40.4503 -99.9576 549.293 57.7699 -21.7093 24.4407 -1226.72 ENERGY: 2494600 6330.7069 12227.5761 4938.0192 273.1848 -113527.1197 1373.5141 3.1183 0.0000 35152.6336 -53228.3667 307.9855 -88381.0003 -53038.4355 308.6910 -11835.5309 108.4792 455479.2707 -9.8845 -7.0086 SMD 2494700 -17.3279 -6.52519 -19.5334 0 0 -12.3747 PRESSURE: 2494700 -11695 -9.57877 -60.7473 -9.57877 -12461.8 408.128 -36.3554 413.796 -13641.6 GPRESSURE: 2494700 27.4045 -157.234 -104.883 -136.874 -94.3261 229.761 -73.9203 128.25 -1808.88 PRESSAVG: 2494700 735.517 -78.3591 -28.3194 -78.3591 576.701 27.6545 -1.47012 30.6101 -1239.37 GPRESSAVG: 2494700 732.122 -87.038 -24.0251 -71.5029 578.48 19.0107 4.41344 25.5326 -1237.91 ENERGY: 2494700 6400.9636 12167.7685 4999.4196 263.3870 -113003.9101 873.8509 2.4021 0.0000 35063.4813 -53232.6370 307.2044 -88296.1183 -53048.1453 307.8906 -12599.4321 -625.2681 456491.2413 24.2819 24.2320 SMD 2494800 -17.3753 -6.88462 -19.2881 0 0 -97.9399 PRESSURE: 2494800 -11157.6 -35.6422 -33.085 -35.6422 -12069.1 -144.352 -14.9227 -133.996 -13339 GPRESSURE: 2494800 867.979 -82.8945 -40.372 -86.8789 537.415 -159.264 13.0874 -108.085 -1102.91 PRESSAVG: 2494800 714.911 -23.5836 16.4099 -23.5836 397.056 79.349 34.9895 89.0266 -1067.9 GPRESSAVG: 2494800 717.7 -26.8157 19.067 -23.9153 405.391 74.3961 21.8122 100.909 -1071.15 ENERGY: 2494800 6410.8104 12223.6963 4978.8040 256.6152 -113579.4481 1236.9244 1.6651 0.0000 35172.5192 -53298.4134 308.1597 -88470.9326 -53112.6368 308.0201 -12188.5955 100.8297 454906.6036 14.6889 17.3127 SMD 2494900 -17.5789 -6.71455 -19.1092 0 0 -160.442 PRESSURE: 2494900 -11398.7 -192.691 -45.9501 -192.691 -11845.2 430.515 -28.4453 435.081 -13136.1 GPRESSURE: 2494900 761.446 -208.551 144.13 -43.2386 503.705 256.954 201.577 144.044 -1130.46 PRESSAVG: 2494900 690.62 -14.6022 0.477939 -14.6022 432.983 55.2531 19.201 64.0939 -1165.68 GPRESSAVG: 2494900 686.91 0.995688 -2.8118 -9.91232 429.605 59.2655 32.2029 65.8353 -1169.01 ENERGY: 2494900 6412.1654 12222.4476 5008.2486 249.9955 -113644.1427 1360.3776 1.5409 0.0000 35057.8651 -53331.5021 307.1552 -88389.3672 -53147.5900 308.3774 -12126.6930 44.8967 454497.3214 -14.0261 -17.4982 SMD 2495000 -17.3337 -6.3227 -19.2702 0 0 -104.828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2495000 -11556.1 -141.062 -242.146 -141.062 -11478.5 141.832 -225.088 149.74 -13270.7 GPRESSURE: 2495000 675.12 -178.799 -46.3453 -40.0555 900.028 84.6071 -51.6497 -89.6583 -1151.63 PRESSAVG: 2495000 668.112 -34.7648 -38.9622 -34.7648 598.048 59.8795 -21.342 64.8113 -1087.44 GPRESSAVG: 2495000 675.329 -47.9924 -43.8522 -36.9783 593.8 68.9539 -19.5517 54.0667 -1089.64 TIMING: 2495000 CPU: 28343.1, 0.0228756/step Wall: 28343.1, 0.0228756/step, 30.272 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2495000 6462.7802 12150.3861 4984.6251 247.4043 -113851.3032 1355.4119 1.4262 0.0000 35320.4845 -53328.7851 309.4561 -88649.2696 -53147.5074 308.3621 -12101.7739 141.1738 454702.6617 59.5729 59.8296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2495000 WRITING COORDINATES TO DCD FILE AT STEP 2495000 WRITING COORDINATES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART VELOCITIES SMD 2495100 -16.3451 -6.90998 -19.5613 0 0 -4.05839 PRESSURE: 2495100 -12190.3 128.431 -308.942 128.431 -11934.6 -383.381 -294.031 -375.364 -13211.2 GPRESSURE: 2495100 310.463 167.187 -96.2461 60.2278 393.291 -228.669 -101.044 -276.735 -1160.56 PRESSAVG: 2495100 564.151 -92.0448 -139.275 -92.0448 618.093 58.7961 -123.139 68.6494 -1142.22 GPRESSAVG: 2495100 567.799 -89.0632 -138.453 -88.8975 613.508 54.9295 -131.517 80.6742 -1128.31 ENERGY: 2495100 6477.5311 12245.4092 4922.7823 245.1185 -113470.3332 1038.0741 1.3732 0.0000 35156.8862 -53383.1586 308.0228 -88540.0448 -53197.1985 309.0952 -12445.3695 -152.2696 456993.4656 13.3407 17.6653 SMD 2495200 -16.31 -6.56652 -19.462 0 0 -38.8927 PRESSURE: 2495200 -11369.9 -276.124 147.341 -276.124 -11657.6 -50.8119 162.162 -52.985 -13071.3 GPRESSURE: 2495200 957.486 -0.728515 -29.2501 -89.1168 794.827 -38.7466 198.627 -159.573 -924.082 PRESSAVG: 2495200 500.701 -36.2182 -24.1376 -36.2182 653.685 51.9447 -8.91191 52.1243 -1140.94 GPRESSAVG: 2495200 495.834 -31.289 -21.4557 -42.1301 662.161 37.1837 -15.5241 47.7334 -1145.03 ENERGY: 2495200 6461.7727 12191.2079 5006.8729 245.7957 -113713.8592 1486.4948 1.8281 0.0000 34904.9825 -53414.9046 305.8157 -88319.8872 -53234.3687 308.0016 -12032.9419 276.0771 456619.3618 4.4818 4.3228 LDB: ============= START OF LOAD BALANCING ============== 28355.3 LDB: ============== END OF LOAD BALANCING =============== 28355.3 SMD 2495300 -16.4272 -6.60706 -19.3839 0 0 -66.3955 PRESSURE: 2495300 -11582.1 -397.398 -187.011 -397.398 -11607.9 -119.375 -166.768 -123.115 -13570.1 GPRESSURE: 2495300 815.71 -319.132 -27.998 -243.913 632.13 -34.6152 -70.875 -253.264 -1170.05 PRESSAVG: 2495300 488.258 -93.8652 -119.342 -93.8652 669.441 48.8316 -102.498 44.3666 -1205.82 GPRESSAVG: 2495300 484.957 -104.188 -113.061 -90.0188 661.564 60.9337 -99.9534 42.2871 -1200.63 ENERGY: 2495300 6449.4098 12197.4473 4987.0322 247.3005 -113664.3206 1387.8122 2.5535 0.0000 34946.5493 -53446.2158 306.1799 -88392.7651 -53264.8896 308.1276 -12253.3686 92.5958 456540.5311 -16.0393 -18.0349 LDB: ============= START OF LOAD BALANCING ============== 28357.5 LDB: TIME 28357.5 LOAD: AVG 1.51993 MAX 1.55111 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23697 LDB: TIME 28357.5 LOAD: AVG 1.51993 MAX 1.55111 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23697 LDB: ============== END OF LOAD BALANCING =============== 28357.6 SMD 2495400 -16.3575 -7.20806 -18.9262 0 0 -225.738 PRESSURE: 2495400 -11935.4 213.005 -127.527 213.005 -11452 1.60197 -97.5499 -6.57199 -13184.2 GPRESSURE: 2495400 648.28 29.9438 -90.0622 77.2198 565.48 -78.4747 135.147 -36.9412 -895.478 PRESSAVG: 2495400 563.114 -81.8488 -128.355 -81.8488 666.446 -34.812 -101.077 -37.2996 -1216.45 GPRESSAVG: 2495400 567.086 -73.8088 -128.487 -87.7576 666.358 -31.2646 -100.053 -49.2325 -1222.48 ENERGY: 2495400 6383.6577 12364.9794 5001.3612 238.7533 -113750.5531 1384.3740 3.6806 0.0000 34963.0649 -53410.6818 306.3246 -88373.7468 -53224.0062 308.3980 -12190.5183 106.0941 456174.4562 4.3697 3.6556 SMD 2495500 -16.8923 -7.58183 -18.9264 0 0 -226.032 PRESSURE: 2495500 -12469.6 -156.429 313.545 -156.429 -12491.9 10.2392 331.136 -0.569613 -13505 GPRESSURE: 2495500 -17.8347 -122.888 352.172 -74.7625 -242.555 -13.7262 281.98 41.5712 -1705.95 PRESSAVG: 2495500 510.532 -92.9412 -12.0699 -92.9412 558.867 65.0372 12.0183 57.0185 -1124.92 GPRESSAVG: 2495500 505.237 -101.019 -20.6015 -95.2032 560.639 59.611 6.48787 67.4091 -1130.86 ENERGY: 2495500 6503.3374 12233.8606 4959.4437 254.1584 -113501.6372 1137.6474 1.9290 0.0000 35051.4973 -53359.7634 307.0994 -88411.2607 -53176.6268 308.2611 -12822.1803 -655.4459 456431.3714 -18.5074 -21.6612 SMD 2495600 -17.1472 -7.58458 -19.3165 0 0 -90.8374 PRESSURE: 2495600 -11420.1 32.8286 26.4343 32.8286 -11939.1 200.743 39.6029 194.983 -13227.9 GPRESSURE: 2495600 554.65 -95.9946 150.652 163.226 380.692 -55.6655 13.2437 238.174 -984.033 PRESSAVG: 2495600 516.07 4.59001 68.6958 4.59001 625.581 1.00453 83.6936 -6.66106 -1152.28 GPRESSAVG: 2495600 513.562 12.2254 80.6387 8.00089 629.308 10.174 90.5568 -10.9953 -1150.93 ENERGY: 2495600 6445.1822 12351.3260 4979.4097 236.3751 -113540.7268 1166.6715 1.6615 0.0000 34980.1997 -53379.9010 306.4748 -88360.1006 -53195.6273 308.6255 -12195.7186 -16.2302 456100.7475 -3.5419 -2.6865 SMD 2495700 -16.9272 -7.50737 -19.6236 0 -0 15.4859 PRESSURE: 2495700 -11870.2 272.644 -3.95626 272.644 -11509 110.06 3.50513 98.7435 -13777.4 GPRESSURE: 2495700 119.149 118.659 137.267 156.032 619.122 125.051 14.1876 141.641 -1488.56 PRESSAVG: 2495700 597.503 -50.1899 -64.3137 -50.1899 629.089 69.1156 -53.4372 59.0017 -1196.46 GPRESSAVG: 2495700 610.355 -54.6537 -70.0524 -51.2207 629.417 58.0388 -49.1533 70.5185 -1196.32 ENERGY: 2495700 6389.4293 12229.3380 4989.9252 238.3767 -113575.6665 1105.6272 1.9697 0.0000 35210.1324 -53410.8680 308.4893 -88621.0004 -53223.2864 307.8939 -12385.5187 -250.0957 455629.5429 10.0442 14.4838 SMD 2495800 -17.2459 -6.91351 -19.7796 0 -0 69.3362 PRESSURE: 2495800 -11690.7 54.7782 -160.153 54.7782 -11437.9 -212.986 -152.866 -210.515 -13783.7 GPRESSURE: 2495800 586.477 20.9876 -179.998 -34.3159 623.767 -310.557 48.005 -338.657 -1385.27 PRESSAVG: 2495800 658.789 -119.973 -2.16699 -119.973 694.222 28.0364 4.32715 21.1836 -1328.41 GPRESSAVG: 2495800 653.498 -114.258 -9.47458 -119.077 691.656 21.0917 3.80938 20.0278 -1322.76 ENERGY: 2495800 6403.6342 12343.6428 5024.5505 250.6908 -113583.1530 1224.6940 1.4319 0.0000 34888.7258 -53445.7830 305.6733 -88334.5088 -53255.0605 307.5632 -12304.0964 -58.3415 455743.1273 8.1993 7.4643 SMD 2495900 -17.0607 -6.70462 -19.5694 0 0 -4.01963 PRESSURE: 2495900 -11175.6 -324.727 -356.182 -324.727 -11676.9 -211.114 -345.639 -200.623 -13268.7 GPRESSURE: 2495900 971.14 -401.624 -143.184 -305.882 755.722 -39.4032 -68.521 -261.716 -921.931 PRESSAVG: 2495900 616.677 -127.451 -54.5129 -127.451 649.845 22.1365 -47.2961 29.544 -1255.46 GPRESSAVG: 2495900 608.511 -130.473 -44.8242 -121.674 654.179 34.9051 -47.9298 20.9823 -1261.75 ENERGY: 2495900 6307.3597 12445.0407 4955.9249 229.5771 -113739.9259 1305.2982 2.6239 0.0000 34994.6905 -53499.4109 306.6017 -88494.1014 -53306.0325 307.8255 -12040.4126 268.3105 454614.5960 3.6857 0.3136 SMD 2496000 -17.1647 -6.47931 -19.5779 0 0 -1.41961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2496000 -11192.7 -366.658 -42.6318 -366.658 -11624.7 28.9988 -27.346 35.4946 -13925.1 GPRESSURE: 2496000 515.758 -186.182 46.1404 -277.549 559.749 77.0402 121.063 10.8133 -1758.17 PRESSAVG: 2496000 622.501 -218.108 -0.0942759 -218.108 627.107 -17.6181 11.5488 -5.42942 -1268.07 GPRESSAVG: 2496000 629.562 -225.324 3.02224 -211.952 623.738 -19.634 13.8803 2.30214 -1264.98 TIMING: 2496000 CPU: 28365.9, 0.0228657/step Wall: 28365.9, 0.0228657/step, 30.2526 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2496000 6408.2984 12281.4073 4957.0967 242.5139 -113474.7391 1019.6327 2.0527 0.0000 34963.4120 -53600.3254 306.3277 -88563.7374 -53414.8753 308.2020 -12247.5159 -227.5532 455215.1691 -6.1557 -3.8939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2496000 WRITING COORDINATES TO DCD FILE AT STEP 2496000 WRITING COORDINATES TO RESTART FILE AT STEP 2496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2496000 FINISHED WRITING RESTART VELOCITIES SMD 2496100 -17.099 -6.55198 -19.4919 0 0 -31.6486 PRESSURE: 2496100 -11391.9 -432.814 -557.524 -432.814 -11915.4 -61.9862 -531.348 -55.7102 -14180.3 GPRESSURE: 2496100 657.614 -224.509 -323.788 -131.326 464.252 -75.6455 -179.829 -18.7509 -1859.94 PRESSAVG: 2496100 642.095 -127.548 -84.4037 -127.548 614.738 27.6154 -60.0411 31.7482 -1323.86 GPRESSAVG: 2496100 641.983 -122.853 -92.8933 -133.7 618.393 22.8598 -53.7159 31.2292 -1319.98 ENERGY: 2496100 6417.6289 12282.1814 4960.0504 267.3319 -113880.2383 1226.2742 3.0435 0.0000 35072.8669 -53650.8611 307.2866 -88723.7280 -53467.9388 307.3683 -12495.8778 -246.0250 453444.7737 -22.3407 -19.8677 SMD 2496200 -17.1863 -6.49785 -19.6425 0 -0 20.3277 PRESSURE: 2496200 -11660.1 -125.737 -333.192 -125.737 -11771 -308.885 -306.024 -309.545 -13339.9 GPRESSURE: 2496200 1017.76 -100.987 -94.699 -81.9397 712.167 -256.079 -176.595 -221.847 -1007.48 PRESSAVG: 2496200 795.817 -102.343 -134.139 -102.343 625.777 49.4586 -109.705 50.5056 -1424.14 GPRESSAVG: 2496200 793.997 -95.1613 -137.552 -100.189 631.005 51.3222 -114.594 58.6408 -1425.1 ENERGY: 2496200 6374.1402 12337.3491 5011.7219 259.3376 -113741.2330 1097.8624 3.2191 0.0000 35118.1145 -53539.4882 307.6831 -88657.6027 -53352.4945 308.6123 -12256.9975 240.8146 454064.0386 -0.8488 -0.0323 SMD 2496300 -17.3439 -6.66059 -19.4508 0 0 -46.6276 PRESSURE: 2496300 -12644.6 -82.4729 -313.429 -82.4729 -11981.6 51.1485 -287.212 43.1933 -14346.6 GPRESSURE: 2496300 -35.7195 -121.509 -236.625 -259.793 273.922 -0.341037 -94.9248 -170.848 -1977.87 PRESSAVG: 2496300 680.353 -91.8116 -7.19179 -91.8116 626.391 -22.5038 20.4152 -25.5 -1325.18 GPRESSAVG: 2496300 682 -91.0711 -10.3379 -102.176 615.534 -31.4843 5.28204 -37.2938 -1332.68 ENERGY: 2496300 6450.8539 12201.6013 4987.0275 258.2980 -113753.8423 1220.1394 2.5866 0.0000 35141.0352 -53492.3004 307.8839 -88633.3356 -53309.2159 308.3170 -12990.9116 -579.8883 454650.2085 -6.1460 -11.7165 SMD 2496400 -17.1196 -7.33098 -19.2071 0 0 -131.632 PRESSURE: 2496400 -11632.5 -210.21 87.105 -210.21 -11442.4 -32.304 112.574 -34.3671 -13299.5 GPRESSURE: 2496400 802.089 -14.206 265.954 -189.792 906.689 42.5085 172.085 -77.5317 -1030.12 PRESSAVG: 2496400 587.016 -58.7482 -32.4541 -58.7482 559.771 -9.49732 -4.98434 -15.7352 -1212.27 GPRESSAVG: 2496400 582.675 -65.9947 -31.6674 -52.5094 564.697 9.57439 -3.91515e-05 -11.2316 -1208.36 ENERGY: 2496400 6387.7023 12215.1459 4993.4719 233.4098 -113678.4939 1392.0110 2.1154 0.0000 35061.1071 -53393.5305 307.1836 -88454.6376 -53217.5406 308.0776 -12124.7675 226.2184 454261.0573 -21.8276 -20.3291 SMD 2496500 -16.9104 -7.4367 -19.2511 0 0 -116.676 PRESSURE: 2496500 -11725.8 -460.297 -330.111 -460.297 -11833.9 -250.694 -305.473 -241.033 -13818.4 GPRESSURE: 2496500 562.732 -238.357 -115.69 -285.455 493.852 -140.181 -120.8 -152.919 -1370.84 PRESSAVG: 2496500 656.222 -53.0102 -26.4393 -53.0102 573.48 22.7189 -2.44012 29.5755 -1221.7 GPRESSAVG: 2496500 657.431 -40.1838 -27.1474 -57.5954 577.615 21.8864 2.82158 18.2455 -1222.02 ENERGY: 2496500 6327.8452 12249.8333 5015.1535 259.2262 -113516.5560 1091.2746 2.6216 0.0000 35170.2530 -53400.3487 308.1399 -88570.6017 -53210.9656 308.4881 -12459.3466 -104.7511 454488.9952 2.6659 4.3417 SMD 2496600 -16.5618 -7.17724 -19.2835 0 0 -105.77 PRESSURE: 2496600 -11911.2 -540.329 -235.114 -540.329 -11632.9 161.681 -218.286 176.768 -13768.4 GPRESSURE: 2496600 589.14 -243.24 -188.678 -214.283 443.742 47.3406 -263.254 312.72 -1510.27 PRESSAVG: 2496600 599.887 -6.19768 -97.9861 -6.19768 604.405 -84.6014 -77.405 -71.9074 -1279.94 GPRESSAVG: 2496600 601.79 -9.93126 -95.3631 4.07061 604.621 -96.9702 -70.3698 -75.7877 -1279.86 ENERGY: 2496600 6457.9879 12160.7917 4983.6922 262.4955 -113540.0471 1143.9830 1.9622 0.0000 35159.0825 -53370.0521 308.0420 -88529.1346 -53186.1720 308.2827 -12437.4972 -159.1283 454735.9783 -25.2175 -24.4830 SMD 2496700 -17.0178 -7.20223 -19.1301 0 0 -159.414 PRESSURE: 2496700 -11392.5 -86.0989 -115.316 -86.0989 -11638.5 -12.6191 -99.716 4.95443 -13717.9 GPRESSURE: 2496700 738.352 54.7062 -128.235 191.771 685.675 -7.29135 -1.60753 -30.3033 -1311.81 PRESSAVG: 2496700 780.807 -145.733 -58.1138 -145.733 603.605 -117.399 -44.3273 -102.339 -1288.79 GPRESSAVG: 2496700 775.135 -145.794 -54.232 -157.523 606.136 -110.041 -52.4148 -97.6496 -1294.29 ENERGY: 2496700 6419.9553 12235.4640 5043.5738 231.1249 -113455.5267 1062.2265 1.6974 0.0000 35094.5525 -53366.9324 307.4766 -88461.4849 -53182.5052 309.3619 -12249.6420 37.4062 455106.2428 31.8737 28.9924 SMD 2496800 -16.6944 -6.76683 -19.1648 0 0 -147.727 PRESSURE: 2496800 -11433.3 -106.85 25.4283 -106.85 -11910.2 -101.108 42.3244 -81.172 -14164.1 GPRESSURE: 2496800 755.649 93.5431 154.026 -50.466 253.985 -125.796 242.965 -24.5878 -1656.68 PRESSAVG: 2496800 786.512 -82.94 -90.6517 -82.94 516.793 -28.2182 -70.5518 -8.65164 -1243.15 GPRESSAVG: 2496800 790.284 -90.8351 -85.3211 -80.2908 515.046 -29.9979 -72.9484 1.60894 -1239.97 ENERGY: 2496800 6367.4142 12321.0011 5016.8173 260.8905 -113494.0305 1053.1249 2.4959 0.0000 35179.4964 -53292.7902 308.2209 -88472.2865 -53104.0521 308.1756 -12502.5212 -215.6830 455127.8211 20.0514 21.7875 SMD 2496900 -16.5185 -7.15895 -18.9266 0 0 -230.818 PRESSURE: 2496900 -11188.9 -269.697 -157.87 -269.697 -11601.6 19.7817 -136.204 43.0492 -13378.8 GPRESSURE: 2496900 1081.84 -207.214 -8.86714 -208.583 535.143 -116.928 52.2588 76.8498 -1040.45 PRESSAVG: 2496900 787.618 -154.517 -144.434 -154.517 423.288 -4.04267 -126.712 17.3803 -1283.57 GPRESSAVG: 2496900 785.08 -158.222 -143.029 -159.55 427.823 -1.7254 -118.825 14.5086 -1284.16 ENERGY: 2496900 6314.8370 12295.5272 5003.1127 256.8600 -113573.1146 1350.6988 3.4661 0.0000 35066.2829 -53282.3297 307.2290 -88348.6127 -53094.3634 307.9169 -12056.4375 192.1786 455615.8629 -24.2205 -23.7522 SMD 2497000 -16.5772 -7.36479 -18.9101 0 0 -236.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2497000 -11034.5 -183.961 -18.446 -183.961 -11809.1 -472.39 8.49935 -453.831 -13108 GPRESSURE: 2497000 1226.08 -240.435 7.63622 -117.134 875.222 -226.219 12.3602 -207.165 -973.249 PRESSAVG: 2497000 729.74 -142.082 -55.4503 -142.082 562.278 -32.9699 -27.8247 -10.5877 -1242.73 GPRESSAVG: 2497000 728.889 -125.816 -57.6692 -142.081 552.225 -40.7722 -40.2283 -11.546 -1233.28 TIMING: 2497000 CPU: 28388.8, 0.0228523/step Wall: 28388.8, 0.0228523/step, 30.2285 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2497000 6450.4384 12354.3919 5051.6791 243.6523 -113632.1744 1329.8370 4.3544 0.0000 34995.8765 -53201.9447 306.6121 -88197.8212 -53015.1604 308.1510 -11983.8973 376.0188 454993.4343 16.4296 15.9448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2497000 WRITING COORDINATES TO DCD FILE AT STEP 2497000 WRITING COORDINATES TO RESTART FILE AT STEP 2497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2497000 FINISHED WRITING RESTART VELOCITIES SMD 2497100 -16.8613 -6.64315 -19.4276 0 0 -57.464 PRESSURE: 2497100 -11622.6 -360.709 -294.922 -360.709 -12534.9 36.4353 -274.015 54.3723 -13155.3 GPRESSURE: 2497100 380.589 -380.325 -252.081 -116.178 -33.3989 273.785 -17.3151 153.503 -1265.62 PRESSAVG: 2497100 797.7 -158.142 -158.999 -158.142 411.494 -71.2621 -133.177 -54.2356 -1188.23 GPRESSAVG: 2497100 803.13 -168.529 -157.973 -140.747 410.167 -69.7015 -123.814 -56.2906 -1194.2 ENERGY: 2497100 6393.0663 12321.9784 5000.2233 239.0628 -113405.2967 1016.8078 2.8493 0.0000 35144.9896 -53286.3192 307.9185 -88431.3088 -53107.4809 308.0534 -12437.6011 -306.1445 454950.4379 6.9881 6.3647 SMD 2497200 -16.691 -7.0553 -19.2334 0 0 -125.26 PRESSURE: 2497200 -11662.5 -609.299 -31.8659 -609.299 -11538.2 -14.4469 -13.4003 3.4746 -12880.9 GPRESSURE: 2497200 670.959 -407.334 -148.996 -337.812 809.484 -51.9069 216.402 -109.389 -872.215 PRESSAVG: 2497200 606.15 -225.024 -38.3982 -225.024 539.214 -124.15 -21.8323 -107.053 -1130.42 GPRESSAVG: 2497200 601.594 -222.701 -45.5408 -230.724 539.339 -118.519 -20.9404 -116.617 -1129.09 ENERGY: 2497200 6349.0138 12253.8472 5023.9747 263.3220 -113415.2511 1259.9892 2.1696 0.0000 35072.7565 -53190.1782 307.2857 -88262.9347 -53011.2339 308.8693 -12027.2037 202.7425 454229.2682 4.9805 3.9464 SMD 2497300 -16.8035 -6.59038 -19.4832 0 0 -38.8486 PRESSURE: 2497300 -12389.7 -370.538 -199.937 -370.538 -11760.5 -183.759 -182.874 -166.072 -12944.3 GPRESSURE: 2497300 394.148 -211.44 -22.0396 -219.894 625.651 -129.824 -128.288 -196.767 -942.997 PRESSAVG: 2497300 529.192 -215.27 -9.75425 -215.27 528.616 -61.5556 6.98689 -45.8981 -1123.31 GPRESSAVG: 2497300 531.987 -211.594 -9.90607 -213.539 532.65 -63.4691 3.67997 -42.7771 -1121.35 ENERGY: 2497300 6359.5800 12244.9053 4961.2286 253.8601 -113598.2671 1221.3307 2.3326 0.0000 35298.3290 -53256.7008 309.2620 -88555.0298 -53069.7268 309.1614 -12364.8506 25.6002 455446.2661 -21.8340 -18.9052 SMD 2497400 -16.7169 -6.65254 -19.517 0 0 -27.4516 PRESSURE: 2497400 -11867.5 -484.12 -147.821 -484.12 -12085.9 -80.6939 -132.697 -76.5326 -12824 GPRESSURE: 2497400 447.616 -389.763 -69.3658 -226.105 209.39 -112.159 -256.17 -207.879 -800.025 PRESSAVG: 2497400 548.983 -206.361 -148.037 -206.361 496.21 -97.931 -133.268 -86.9471 -1132.78 GPRESSAVG: 2497400 546.673 -212.602 -144.468 -203.116 489.303 -95.8855 -137.938 -83.5 -1134.06 ENERGY: 2497400 6357.0125 12207.4964 4994.3728 240.5987 -113334.4117 1100.3630 1.4817 0.0000 35186.0619 -53247.0246 308.2784 -88433.0865 -53059.8837 309.1597 -12259.1446 -47.6728 455622.2881 -29.1972 -32.6932 SMD 2497500 -16.7955 -7.18815 -19.4638 0 0 -46.2631 PRESSURE: 2497500 -11603.6 -302.825 16.6836 -302.825 -11885.9 255.48 34.5898 259.403 -13512.5 GPRESSURE: 2497500 452.732 -191.755 -261.251 -80.8385 210.67 185.835 -96.345 138.888 -1279.27 PRESSAVG: 2497500 606.896 -87.6053 -123.045 -87.6053 550.15 46.1437 -104.337 49.8592 -1132.02 GPRESSAVG: 2497500 607.359 -83.2288 -120.628 -106.387 549.958 34.578 -106.504 47.4089 -1128.33 ENERGY: 2497500 6377.0259 12264.4253 4971.8747 237.5789 -113415.1135 1096.9958 2.0597 0.0000 35190.7948 -53274.3585 308.3199 -88465.1532 -53091.5834 308.8565 -12334.0240 -205.2884 455448.4602 8.3417 9.6617 SMD 2497600 -16.628 -6.65953 -19.4874 0 0 -38.4073 PRESSURE: 2497600 -11193.9 -504.151 -115.284 -504.151 -11462.3 -264.482 -96.3797 -265.545 -13100.4 GPRESSURE: 2497600 802.869 -123.748 -106.729 -84.9519 601.426 -262.085 -48.9615 -122.2 -937.65 PRESSAVG: 2497600 735.547 -55.2991 -32.8438 -55.2991 492.116 -45.0207 -14.902 -43.49 -1194.73 GPRESSAVG: 2497600 733.755 -59.0792 -33.1633 -48.0085 495.63 -33.8282 -18.1256 -38.5488 -1194.62 ENERGY: 2497600 6350.9103 12342.5821 4978.8130 246.5613 -113558.1842 1352.4651 1.8685 0.0000 35020.0537 -53264.9301 306.8239 -88284.9839 -53078.3919 308.7233 -11918.8451 155.5482 454640.7149 10.9768 11.5884 SMD 2497700 -16.8828 -6.73607 -19.2607 0 0 -117.531 PRESSURE: 2497700 -11320.9 -326.897 -376.745 -326.897 -10811.2 -276.838 -353.958 -271.742 -12916.4 GPRESSURE: 2497700 727.925 -139.902 -132.96 -149.748 1101.91 -55.0598 -162.927 -313.49 -886.924 PRESSAVG: 2497700 578.643 -170.77 -115.028 -170.77 354.286 -96.0737 -95.1352 -94.8808 -1043.31 GPRESSAVG: 2497700 591.598 -157.744 -123.826 -178.189 351.742 -99.281 -84.9409 -89.3129 -1045.34 ENERGY: 2497700 6333.4801 12159.0648 5017.5278 246.8279 -113520.8764 1277.2146 2.0533 0.0000 35268.7250 -53215.9829 309.0026 -88484.7079 -53034.2250 308.3239 -11682.8128 314.3047 454928.5379 -36.7928 -34.0011 SMD 2497800 -16.6234 -7.05513 -19.3459 0 0 -88.2719 PRESSURE: 2497800 -11879.1 -140.443 -91.4955 -140.443 -11600.5 56.8813 -73.2299 62.683 -13439.3 GPRESSURE: 2497800 491.25 -124.719 -12.944 -140.621 316.657 39.9809 39.1977 223.641 -1376.82 PRESSAVG: 2497800 537.884 -162.695 -80.2794 -162.695 470.009 51.8054 -60.2004 55.9353 -1021.56 GPRESSAVG: 2497800 530.13 -183.819 -77.2584 -160.022 475.766 53.026 -56.155 53.8341 -1019.07 ENERGY: 2497800 6400.8266 12332.3405 4966.8854 244.8902 -113296.3484 1020.5033 1.5543 0.0000 35084.2436 -53245.1045 307.3863 -88329.3481 -53057.9319 308.3630 -12306.3118 -189.6373 455046.6269 -4.5568 -4.3926 SMD 2497900 -16.5711 -6.68706 -19.4523 0 0 -51.6559 PRESSURE: 2497900 -12047.5 -60.1092 157.981 -60.1092 -12144.8 -123.874 175.47 -110.053 -13655.1 GPRESSURE: 2497900 297.152 89.6507 5.38017 -1.51776 468.791 -8.38054 83.4137 -53.7199 -1480.97 PRESSAVG: 2497900 593.595 -72.9469 -105.021 -72.9469 499.437 -17.7855 -88.6806 -5.71462 -1070.4 GPRESSAVG: 2497900 595.498 -62.4192 -115.584 -63.9638 508.624 -27.247 -91.864 -14.3606 -1066.36 ENERGY: 2497900 6384.7583 12212.3459 5029.8653 251.4494 -113284.2305 973.1683 1.7672 0.0000 35194.1546 -53236.7214 308.3493 -88430.8760 -53042.4476 309.0110 -12615.8052 -238.3426 454770.0931 7.5442 12.5862 SMD 2498000 -16.6659 -6.95431 -19.5529 0 0 -17.0725 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2498000 -11954 -277.881 239.959 -277.881 -12397.8 -107.249 260.722 -89.9049 -13486.9 GPRESSURE: 2498000 652.538 -206.99 148.97 -298.386 405.212 -61.7267 153.951 -87.2651 -1313.62 PRESSAVG: 2498000 618.664 -164.943 -27.5585 -164.943 463.587 -96.3269 -7.74075 -77.9885 -1101.09 GPRESSAVG: 2498000 613.567 -168.274 -21.484 -161.844 465.769 -98.5217 -7.19192 -77.896 -1110.24 TIMING: 2498000 CPU: 28411.6, 0.0228519/step Wall: 28411.6, 0.0228519/step, 30.2216 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2498000 6419.4955 12193.4017 5063.3747 236.2978 -113390.3916 1067.5111 2.5499 0.0000 35248.9361 -53158.8247 308.8293 -88407.7608 -52973.5733 309.0391 -12612.8833 -85.2911 454121.0727 -6.2789 -10.3009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2498000 WRITING COORDINATES TO DCD FILE AT STEP 2498000 WRITING COORDINATES TO RESTART FILE AT STEP 2498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2498000 FINISHED WRITING RESTART VELOCITIES SMD 2498100 -16.7435 -6.49787 -19.4837 0 0 -41.4583 PRESSURE: 2498100 -11597.4 107.508 -396.505 107.508 -12149 66.786 -371.576 74.5773 -13815.1 GPRESSURE: 2498100 713.658 -18.8426 -153.754 42.3567 520.849 -9.47616 -114.991 158.59 -1410.33 PRESSAVG: 2498100 649.126 -97.1579 -78.519 -97.1579 451.929 46.4738 -57.5657 62.102 -1113.7 GPRESSAVG: 2498100 640.249 -97.7497 -68.9502 -101.542 439.806 55.9113 -55.6251 61.1689 -1106.78 ENERGY: 2498100 6435.0354 12246.6736 5060.0697 272.2325 -113401.4794 1073.5471 2.5495 0.0000 35182.1149 -53129.2566 308.2438 -88311.3715 -52951.5668 309.4703 -12520.4678 -58.6071 454988.8341 -4.2150 -8.9072 SMD 2498200 -16.8593 -6.54787 -19.3217 0 0 -98.0637 PRESSURE: 2498200 -10591.3 -100.032 -287.23 -100.032 -12052.1 224.208 -256.071 235.624 -12793.9 GPRESSURE: 2498200 1311.32 -85.5581 -183.097 -211.137 288.217 14.3596 -33.3825 122.777 -757.352 PRESSAVG: 2498200 631.357 -154.03 -94.3944 -154.03 514.091 -55.5581 -64.4939 -49.4375 -1091.52 GPRESSAVG: 2498200 638.933 -139.725 -85.6237 -158.687 512.178 -48.2552 -69.3757 -50.8798 -1098.92 ENERGY: 2498200 6307.0260 12287.6290 5019.9803 253.2698 -113715.8292 1533.0545 3.3100 0.0000 35248.6797 -53062.8799 308.8270 -88311.5596 -52877.4298 309.1961 -11812.4170 280.7294 454194.7768 17.9751 17.3968 SMD 2498300 -16.9776 -6.80095 -19.4034 0 0 -70.0385 PRESSURE: 2498300 -11379.6 -438.265 -74.6431 -438.265 -11817.7 -108.854 -52.6377 -92.711 -12653.3 GPRESSURE: 2498300 440.858 -265.905 -110.567 -231.708 473.572 -214.116 -185.085 -184.753 -864.085 PRESSAVG: 2498300 571.989 -102.567 -53.9388 -102.567 477.703 -107.216 -26.282 -95.408 -1135.94 GPRESSAVG: 2498300 570.075 -113.18 -67.3092 -99.5307 483.395 -122.888 -32.4953 -89.3472 -1137.77 ENERGY: 2498300 6310.3011 12233.1215 5040.1397 229.1599 -113342.3252 1185.3565 2.4228 0.0000 35207.0160 -53134.8076 308.4620 -88341.8237 -52948.1623 309.3621 -11950.1933 16.7816 454143.1608 -28.7508 -28.1006 SMD 2498400 -16.8964 -6.54836 -19.4273 0 0 -62.0732 PRESSURE: 2498400 -11437.2 -294.242 87.7406 -294.242 -11162.9 -40.6765 107.846 -39.054 -12850.1 GPRESSURE: 2498400 702.901 -218 171.598 -345.08 921.415 0.476379 176.232 20.6361 -755.354 PRESSAVG: 2498400 495.633 -196.507 -0.03452 -196.507 567.558 -79.7786 21.3861 -70.3477 -1129.07 GPRESSAVG: 2498400 510.386 -194.191 -3.62907 -177.347 558.764 -63.6336 28.0016 -69.6286 -1122.53 ENERGY: 2498400 6318.2995 12217.9229 5089.8369 268.1431 -113666.0996 1294.7012 2.1848 0.0000 35314.1959 -53160.8151 309.4010 -88475.0111 -52974.9061 309.0369 -11816.7386 289.6543 453799.9755 -21.9581 -17.7937 SMD 2498500 -17.1054 -6.69885 -19.5533 0 0 -18.6694 PRESSURE: 2498500 -11866.6 18.5815 213.47 18.5815 -11863.7 -59.4061 233.583 -55.8294 -13258.5 GPRESSURE: 2498500 633.096 14.72 3.69883 -259.916 556.725 -40.105 99.1975 -61.3687 -1275.65 PRESSAVG: 2498500 584.177 -142.864 13.8929 -142.864 572.039 -50.4671 34.3801 -46.9706 -1082.79 GPRESSAVG: 2498500 578.751 -144.279 14.4417 -160.995 577.678 -45.5386 33.7344 -51.9585 -1080.26 ENERGY: 2498500 6364.2097 12245.2010 4940.5622 250.7421 -113543.4515 1190.5263 2.2811 0.0000 35424.9098 -53125.0193 310.3710 -88549.9291 -52932.5763 309.1232 -12329.5955 -28.6106 453483.7521 24.4769 25.3911 SMD 2498600 -17.6129 -6.83173 -19.2245 0 0 -133.23 PRESSURE: 2498600 -12112.7 -168.194 218.333 -168.194 -12634 -391.85 243.432 -393.815 -13398.5 GPRESSURE: 2498600 404.795 -185.601 251.982 49.7647 -35.0854 -315.443 43.2235 -310.862 -1559.22 PRESSAVG: 2498600 591.086 -183.01 -29.5891 -183.01 544.457 -94.9797 -5.95708 -96.6416 -1112.27 GPRESSAVG: 2498600 587.743 -185.044 -28.5167 -182.525 544.138 -109.409 -13.3107 -86.4276 -1112.39 ENERGY: 2498600 6439.4928 12328.4950 5006.7500 242.9818 -113048.2822 907.1564 2.1194 0.0000 35094.5343 -53026.7525 307.4765 -88121.2868 -52844.0086 309.0352 -12715.0354 -396.5047 455323.9500 7.7587 6.4957 SMD 2498700 -17.2942 -6.71467 -19.6421 0 -0 11.4905 PRESSURE: 2498700 -11485.4 -285.183 -44.5451 -285.183 -11779.9 -111.512 -15.3484 -113.802 -13229.3 GPRESSURE: 2498700 973.97 -42.305 -178.288 -27.4339 651.309 -75.3495 -19.2333 10.3782 -926.063 PRESSAVG: 2498700 617.85 -167.978 -35.259 -167.978 409.899 -70.0283 -7.22055 -72.7467 -1065.52 GPRESSAVG: 2498700 627.965 -163.645 -37.8807 -163.732 406.217 -65.2123 2.28764 -76.3627 -1075.3 ENERGY: 2498700 6324.8091 12280.3666 4988.6225 248.4375 -113597.2980 1376.3754 4.0949 0.0000 35403.1484 -52971.4437 310.1804 -88374.5921 -52789.0094 309.5948 -12164.8687 233.0723 454636.3132 -12.5888 -13.7061 SMD 2498800 -16.9504 -6.40797 -19.7236 0 -0 39.4587 PRESSURE: 2498800 -11472.7 -56.0318 -47.9658 -56.0318 -11786 -272.313 -13.1241 -284.225 -13251.6 GPRESSURE: 2498800 384.715 -75.2366 163.167 25.213 260.365 -64.8918 75.2752 -100.14 -1117.72 PRESSAVG: 2498800 650.142 -130.799 -43.2503 -130.799 542.069 -121.964 -11.8153 -128.616 -1165.94 GPRESSAVG: 2498800 639.329 -136.045 -41.4142 -130.307 534.826 -121.287 -17.5429 -130.897 -1165.51 ENERGY: 2498800 6361.9496 12281.9718 4995.5975 266.1174 -113198.8015 1145.2330 5.6618 0.0000 35141.0688 -53001.2016 307.8842 -88142.2703 -52817.7254 309.7157 -12170.0804 -157.5464 456110.5650 8.7558 2.8830 SMD 2498900 -16.5944 -6.69111 -20.0745 0 -0 161.033 PRESSURE: 2498900 -10934.4 278.604 -127.737 278.604 -11647.3 -387.42 -110.909 -397.146 -12876.2 GPRESSURE: 2498900 996.54 84.3903 -151.213 147.761 478.854 -288.021 -125.646 0.616734 -981.167 PRESSAVG: 2498900 587.315 -184.443 15.7422 -184.443 544.626 -97.4748 41.6498 -109.968 -1062.68 GPRESSAVG: 2498900 592.552 -184.668 22.2313 -197.305 558.189 -105.02 43.716 -102.291 -1065.98 ENERGY: 2498900 6362.0570 12198.2399 5064.0087 248.3334 -113341.4114 1101.2072 2.8267 0.0000 35335.4919 -53029.2467 309.5876 -88364.7385 -52851.5667 308.8226 -11819.2972 164.7422 455625.6029 23.0871 28.2530 SMD 2499000 -16.6513 -6.65395 -19.3582 0 0 -88.1802 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2499000 -11656 -477.359 -41.9136 -477.359 -12113.4 -752.586 -16.6859 -759.5 -13197.9 GPRESSURE: 2499000 619.331 -447.354 49.8945 -382.781 413.265 -345.87 25.6242 -421.179 -1104.94 PRESSAVG: 2499000 616 -113.119 11.0751 -113.119 566.212 -233.065 32.6759 -243.599 -1093.82 GPRESSAVG: 2499000 616.498 -114.117 4.30543 -106.057 571.342 -223.309 33.4022 -240.677 -1082.45 TIMING: 2499000 CPU: 28434.5, 0.0228589/step Wall: 28434.5, 0.0228589/step, 30.2245 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2499000 6427.1667 12343.2689 4967.2354 249.1702 -113359.9201 933.5336 3.4150 0.0000 35357.8849 -53078.2453 309.7838 -88436.1303 -52895.2068 309.0696 -12322.4296 -24.1159 455784.7023 29.4646 35.1290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2499000 WRITING COORDINATES TO DCD FILE AT STEP 2499000 WRITING COORDINATES TO RESTART FILE AT STEP 2499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2499000 FINISHED WRITING RESTART VELOCITIES SMD 2499100 -17.2984 -7.11409 -19.5821 0 0 -10.721 PRESSURE: 2499100 -11961.4 -219.055 -282.684 -219.055 -11953.1 -206.413 -262.518 -203.665 -13165 GPRESSURE: 2499100 479.885 -197.871 -141.247 -342.825 784.574 -167.656 -4.4033 -200.901 -1002.63 PRESSAVG: 2499100 558.029 -122.168 68.081 -122.168 542.739 -184.854 90.7686 -188.253 -1134.03 GPRESSAVG: 2499100 555.675 -113.879 70.515 -122.337 544.379 -183.093 86.7168 -198.459 -1135.29 ENERGY: 2499100 6448.1263 12297.5654 5055.5383 252.7830 -113527.0853 1209.1445 3.3262 0.0000 35135.1505 -53125.4510 307.8323 -88260.6015 -52941.2049 309.0531 -12359.8477 87.2773 455496.3852 -11.0861 -11.7461 SMD 2499200 -17.5087 -6.58062 -19.3521 0 0 -90.9956 PRESSURE: 2499200 -11887.8 -190.118 -2.49654 -190.118 -12017.7 132.604 12.1507 129.648 -13369.2 GPRESSURE: 2499200 627.027 -66.1269 27.0234 -163.55 290.141 74.6901 182.589 140.722 -1187.06 PRESSAVG: 2499200 649.031 -170.742 79.5486 -170.742 528.346 -48.828 98.7705 -48.8885 -1085.47 GPRESSAVG: 2499200 648.152 -174.239 88.8748 -159.082 518.697 -56.116 99.9669 -42.343 -1093.49 ENERGY: 2499200 6388.4718 12215.9333 4964.2278 240.6031 -113302.7146 1195.4755 1.9125 0.0000 35097.7984 -53198.2922 307.5051 -88296.0906 -53013.4136 308.3179 -12424.8909 -89.9639 455369.1059 30.6349 24.4526 LDB: ============= START OF LOAD BALANCING ============== 28446.7 LDB: ============== END OF LOAD BALANCING =============== 28446.7 SMD 2499300 -17.4403 -6.83104 -19.2518 0 0 -126.177 PRESSURE: 2499300 -11967.2 -506.763 40.7958 -506.763 -11946.6 -45.9471 61.1317 -44.9035 -13385.8 GPRESSURE: 2499300 288.082 -134.386 -0.0100321 -209.26 109.9 -30.5868 10.3698 -178.168 -1229.3 PRESSAVG: 2499300 599.264 -80.6457 -12.7741 -80.6457 578.513 -37.2494 2.13159 -37.4163 -1177.54 GPRESSAVG: 2499300 599.343 -73.6357 -26.0316 -80.7266 576.914 -39.9519 -1.78682 -40.3184 -1175.85 ENERGY: 2499300 6344.1466 12236.2281 4991.4578 243.3795 -113234.9452 989.9038 2.5248 0.0000 35157.8229 -53269.4818 308.0310 -88427.3046 -53083.5048 308.6361 -12433.1798 -277.1070 456075.9880 0.0789 0.1361 LDB: ============= START OF LOAD BALANCING ============== 28449 LDB: TIME 28449 LOAD: AVG 1.50864 MAX 1.55119 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22635 LDB: TIME 28449 LOAD: AVG 1.50864 MAX 1.55119 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22635 LDB: ============== END OF LOAD BALANCING =============== 28449 SMD 2499400 -17.1593 -6.46064 -19.3942 0 0 -77.0468 PRESSURE: 2499400 -11200 -508.292 181.399 -508.292 -10827 -225.008 195.394 -216.569 -13363.7 GPRESSURE: 2499400 1049.82 -283.112 116.85 -75.8987 1223.51 -257.935 16.4291 -268.423 -983.858 PRESSAVG: 2499400 507.085 -194.941 -51.4971 -194.941 554.324 -118.08 -33.2677 -113.751 -1115.11 GPRESSAVG: 2499400 507.363 -197.329 -49.0193 -210.793 553.816 -117.431 -29.944 -118.83 -1111.44 ENERGY: 2499400 6348.2070 12229.8530 5005.6006 263.2128 -113707.3077 1359.6584 0.9620 0.0000 35231.9498 -53267.8643 308.6804 -88499.8141 -53088.4681 308.0600 -11796.9302 429.8225 455112.5550 -17.9004 -16.7525 SMD 2499500 -17.5496 -6.53005 -20.3044 0 -0 238.805 PRESSURE: 2499500 -11130.9 -220.658 170.482 -220.658 -11789.4 10.795 181.557 15.5848 -13469.5 GPRESSURE: 2499500 748.153 33.6885 93.0929 -28.6099 431.504 -66.1816 -84.9799 -66.9845 -1099.83 PRESSAVG: 2499500 555.682 -164.973 -15.7533 -164.973 592.874 -87.027 -2.54663 -81.3818 -1246.62 GPRESSAVG: 2499500 556.531 -179.053 -16.1626 -158.144 597.951 -77.0827 -0.721167 -72.2559 -1245.88 ENERGY: 2499500 6385.4587 12145.3040 4975.5090 242.4921 -113298.0116 1159.4757 0.9048 0.0000 35007.8705 -53380.9969 306.7172 -88388.8674 -53199.5889 308.2928 -12129.9574 26.6102 455766.0073 -32.6892 -30.4675 SMD 2499600 -17.8447 -6.4387 -20.4046 0 -0 273.262 PRESSURE: 2499600 -10821.1 -518.625 -300.759 -518.625 -12301.8 237.435 -291.223 252.643 -13032.1 GPRESSURE: 2499600 1063.01 -328.338 -347.966 -259.524 480.168 218.986 -276.05 -72.8312 -979.889 PRESSAVG: 2499600 609.146 -129.003 -92.8524 -129.003 479.999 -44.2085 -81.3065 -35.3079 -1099.09 GPRESSAVG: 2499600 607.659 -122.275 -93.2718 -135.688 479.455 -55.0692 -73.1495 -39.1812 -1101.23 ENERGY: 2499600 6468.1019 12260.5188 4966.8248 227.4934 -113775.3003 1493.3259 1.2615 0.0000 35162.9290 -53194.8449 308.0757 -88357.7738 -53015.1444 308.5357 -12051.6528 187.7629 454587.1532 -3.3151 -4.7063 SMD 2499700 -17.7805 -6.38682 -20.4886 0 -0 302.089 PRESSURE: 2499700 -11864.6 -759.713 -115.107 -759.713 -12154.6 85.8532 -103.801 100.102 -13412.2 GPRESSURE: 2499700 437.52 -565.855 88.4311 -609.401 350.432 -37.0628 -21.2396 -59.8289 -1311.69 PRESSAVG: 2499700 602.26 -215.411 -123.122 -215.411 585.63 -112.864 -114.741 -97.5976 -1154.75 GPRESSAVG: 2499700 613.642 -226.397 -118.959 -197.759 585.266 -103.424 -118.123 -102.122 -1160.03 ENERGY: 2499700 6352.5325 12110.8959 4999.1309 242.4102 -113501.4482 1219.0378 1.7814 0.0000 35405.3498 -53170.3097 310.1997 -88575.6595 -52980.2725 308.5960 -12477.1427 -174.5778 455201.3849 11.0480 12.9578 SMD 2499800 -17.8308 -6.91776 -19.8066 0 -0 64.8086 PRESSURE: 2499800 -11982.8 -216.337 -132.278 -216.337 -11432.1 -297.898 -108.932 -296.513 -13303.6 GPRESSURE: 2499800 323.625 -139.409 -149.13 -164.131 829.938 -255.418 129.986 -238.347 -1212.01 PRESSAVG: 2499800 588.167 -276.939 -35.0744 -276.939 507.236 -116.641 -17.5602 -109.67 -1099.6 GPRESSAVG: 2499800 582.144 -260.424 -42.6538 -290.694 497.008 -117.128 -18.8654 -113.086 -1089.33 ENERGY: 2499800 6374.0607 12131.7415 4981.8428 238.9613 -113449.7010 1090.0659 2.8383 0.0000 35339.7280 -53290.4624 309.6247 -88630.1904 -53099.9548 308.4962 -12239.5146 -19.4833 455793.3013 -1.4000 -3.3931 SMD 2499900 -18.0248 -6.7973 -19.7646 0 -0 49.8766 PRESSURE: 2499900 -11249.8 -194.435 157.61 -194.435 -11345.6 188.926 176.059 184.36 -13194.8 GPRESSURE: 2499900 746.709 -172.274 398.891 -194.409 874.882 71.2508 206.915 113.921 -1027.03 PRESSAVG: 2499900 495.117 -45.9513 42.1555 -45.9513 613.087 -43.8746 65.3938 -48.0444 -1096.28 GPRESSAVG: 2499900 484.55 -59.1204 50.5366 -39.6185 617.156 -41.0187 61.7984 -38.0135 -1099.58 ENERGY: 2499900 6279.4595 12208.4517 5013.8900 228.9760 -113360.4558 1078.7445 1.8920 0.0000 35291.3405 -53257.7015 309.2008 -88549.0420 -53071.9187 308.2751 -11930.0873 198.1880 455743.7199 3.9738 0.7075 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2500000 -18.1927 -6.36895 -20.1631 0 -0 187.971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2500000 -11718.5 -296.074 328.695 -296.074 -11970.1 -445.823 335.905 -444.691 -13611.2 GPRESSURE: 2500000 535.967 -136.218 396.552 -216.618 161.902 -193.733 228.29 -121.975 -1487.72 PRESSAVG: 2500000 548.377 -206.896 -15.371 -206.896 550.084 -42.2199 -2.00271 -40.8486 -1169.79 GPRESSAVG: 2500000 554.477 -202.175 -11.1567 -209.945 555.915 -51.8747 -11.3586 -44.5223 -1177.55 TIMING: 2500000 CPU: 28457.4, 0.0229518/step Wall: 28457.4, 0.0229518/step, 30.3411 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500000 6314.2068 12190.3260 4977.1566 249.8862 -113603.1273 1155.3631 0.9392 0.0000 35420.6578 -53294.5916 310.3338 -88715.2494 -53100.1640 308.9849 -12433.2885 -263.2826 456571.0760 -23.7764 -22.3872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500000 WRITING COORDINATES TO DCD FILE AT STEP 2500000 WRITING COORDINATES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART VELOCITIES SMD 2500100 -18.2115 -6.13529 -20.1581 0 -0 185.898 PRESSURE: 2500100 -11489.2 -149.099 -124.813 -149.099 -11580 -279.367 -115.764 -265.327 -13755.9 GPRESSURE: 2500100 755.133 -259.239 -75.7987 -189.355 541.771 -215.474 27.1773 -3.97701 -1363.41 PRESSAVG: 2500100 671.39 -305.678 -68.7983 -305.678 592.137 44.4713 -59.9409 49.6567 -1176.53 GPRESSAVG: 2500100 673.32 -296.686 -76.3063 -302.788 595.705 31.574 -50.6155 38.1264 -1169.64 ENERGY: 2500100 6326.3906 12306.0029 4998.3345 242.4225 -113575.8353 1177.6026 2.1209 0.0000 35212.7225 -53310.2388 308.5120 -88522.9614 -53114.7459 309.1494 -12275.0148 -22.1681 455898.4970 28.9980 33.1296 SMD 2500200 -18.6187 -5.69002 -20.2678 0 -0 223.667 PRESSURE: 2500200 -12373.4 -57.4184 143.573 -57.4184 -11620.1 -126.87 153.361 -116.1 -14666.9 GPRESSURE: 2500200 -90.0842 -193.027 99.0667 -67.2471 337.964 -117.655 117.506 -106.295 -2282.25 PRESSAVG: 2500200 509.123 -145.34 84.8302 -145.34 577.494 -22.1943 92.0457 -10.0161 -1086.08 GPRESSAVG: 2500200 509.089 -152.656 94.9586 -147.559 577.26 -12.4861 86.0538 0.960385 -1091.63 ENERGY: 2500200 6434.6300 12333.6358 4966.1709 239.9856 -113322.0324 1054.6507 1.3634 0.0000 35081.8043 -53209.7917 307.3650 -88291.5960 -53023.8023 308.7654 -12886.7846 -678.1233 456800.3899 0.1805 -1.7597 SMD 2500300 -18.8724 -6.07248 -20.2709 0 -0 224.39 PRESSURE: 2500300 -11390.5 -520.063 62.0499 -520.063 -11003 -8.25775 89.6834 4.62505 -12832.3 GPRESSURE: 2500300 955.138 -341.46 129.335 -213.067 1300.39 -79.3332 122.63 -132.712 -670.084 PRESSAVG: 2500300 548.087 -149.748 48.6887 -149.748 623.344 -85.4228 74.1925 -79.1128 -1201.76 GPRESSAVG: 2500300 552.51 -148.953 41.2002 -153.844 614.148 -83.8505 75.8903 -80.9258 -1192.97 ENERGY: 2500300 6207.3891 12233.7481 4957.2471 247.7823 -113709.6505 1584.4276 3.3461 0.0000 35196.2028 -53279.5075 308.3672 -88475.7103 -53085.8413 308.5574 -11741.9526 528.4806 455147.2047 -10.1089 -8.7712 SMD 2500400 -18.308 -6.20875 -20.5127 0 -0 308.034 PRESSURE: 2500400 -11414.8 -485.648 -10.8166 -485.648 -11602.5 -153.339 10.0417 -135.137 -13424.4 GPRESSURE: 2500400 921.419 -300.107 -87.6887 -109.587 752.123 -24.2476 -1.21509 -266.44 -1222.73 PRESSAVG: 2500400 538.144 -170.571 -23.9783 -170.571 626.169 -70.8294 0.154028 -56.6399 -1215.45 GPRESSAVG: 2500400 531.056 -160.822 -21.8075 -168.054 640.294 -75.7221 0.159614 -56.6619 -1219.42 ENERGY: 2500400 6254.3625 12168.8995 5001.1039 265.1394 -113266.4978 1126.8438 4.8163 0.0000 35144.9813 -53300.3512 307.9185 -88445.3325 -53110.0646 308.0265 -12147.2309 150.2696 455931.8430 -17.0447 -16.0228 SMD 2500500 -18.105 -6.47351 -19.9696 0 -0 119.031 PRESSURE: 2500500 -12150.7 55.8199 112.684 55.8199 -11850.1 126.255 132.668 130.74 -13055.6 GPRESSURE: 2500500 205.983 -5.43009 96.1949 -62.8169 480.285 101.995 -2.30969 -11.8798 -1020.51 PRESSAVG: 2500500 559.653 -88.6519 47.3594 -88.6519 650.311 -59.1843 65.3016 -47.165 -1130.49 GPRESSAVG: 2500500 564.288 -101.229 50.844 -98.6145 643.226 -55.1211 64.4914 -47.8997 -1133.91 ENERGY: 2500500 6344.4349 12344.6643 4987.1222 245.6226 -113566.3315 1198.4097 3.0404 0.0000 35158.8427 -53284.1946 308.0399 -88443.0373 -53098.3191 308.5774 -12352.1395 -111.4154 455288.9198 26.4897 24.5359 SMD 2500600 -17.9509 -6.39848 -19.8829 0 -0 88.5454 PRESSURE: 2500600 -11407.8 -219.363 -61.0431 -219.363 -11854.3 -156.883 -46.8654 -156.155 -13029 GPRESSURE: 2500600 978.508 -175.789 43.4866 -21.0961 771.409 -319.238 37.0374 -240.045 -960.915 PRESSAVG: 2500600 500.062 -101.429 12.5245 -101.429 657.155 -93.5889 33.1876 -93.0011 -1190.89 GPRESSAVG: 2500600 490.186 -107.85 6.00986 -93.5003 655.707 -81.5378 35.5378 -84.4339 -1191.21 ENERGY: 2500600 6269.1864 12148.7186 4993.8050 233.7114 -113463.8411 1276.1345 1.9860 0.0000 35231.5163 -53308.7829 308.6766 -88540.2992 -53120.7194 309.0887 -12097.0218 263.0006 455340.4720 -11.2237 -15.1043 SMD 2500700 -18.3035 -6.06997 -19.2005 0 0 -148.858 PRESSURE: 2500700 -11887.1 -39.2999 282.021 -39.2999 -12068.9 -305.24 299.283 -292.503 -13524.5 GPRESSURE: 2500700 560.827 -89.7224 230.188 49.3715 537.925 -438.728 241.382 -375.131 -1521.43 PRESSAVG: 2500700 488.401 -46.3931 120.388 -46.3931 661.617 -137.102 136.211 -130.997 -1094.61 GPRESSAVG: 2500700 494.287 -37.1623 123.722 -51.7262 660.006 -146.747 133.006 -129.169 -1089.68 ENERGY: 2500700 6368.4029 12141.2626 5023.3015 244.7462 -113417.6742 1191.9452 2.0165 0.0000 35111.0821 -53334.9173 307.6215 -88445.9993 -53152.7100 308.4569 -12493.5356 -140.8916 455403.2611 18.4706 21.5381 SMD 2500800 -18.5544 -6.11386 -19.4725 0 0 -54.7071 PRESSURE: 2500800 -11866.4 -204.239 36.0667 -204.239 -11828.1 -587.48 46.482 -569.586 -13257.6 GPRESSURE: 2500800 358.117 -64.0251 82.765 -93.1579 542.969 -474.721 7.48733 -567.928 -1367.89 PRESSAVG: 2500800 369.913 -70.4606 7.13401 -70.4606 658.045 -157.142 22.1812 -139.64 -1046.96 GPRESSAVG: 2500800 374.756 -65.1082 4.19882 -66.5079 660.394 -148.96 28.032 -148.854 -1050.15 ENERGY: 2500800 6311.3065 12173.6170 5008.8151 242.9613 -113448.3741 1324.5108 1.7117 0.0000 35049.1092 -53336.3425 307.0785 -88385.4517 -53147.6179 308.4608 -12317.3301 -155.6003 455552.0681 -6.3343 -4.9998 SMD 2500900 -18.9269 -6.41697 -19.3829 0 0 -86.1796 PRESSURE: 2500900 -11824.6 164.197 25.1187 164.197 -12012.5 -276.801 49.5155 -278.303 -13423.7 GPRESSURE: 2500900 558.599 185.777 41.4989 100.139 496.691 -254.014 -94.2514 -214.079 -1063.92 PRESSAVG: 2500900 436.299 -67.7171 61.925 -67.7171 668.611 -147.571 89.2341 -143.427 -1051.61 GPRESSAVG: 2500900 437.047 -75.8969 68.9086 -62.9842 667.767 -154.788 75.8149 -139.089 -1046.22 ENERGY: 2500900 6342.4359 12197.4703 5062.2789 260.0859 -113617.9380 1180.8831 2.8393 0.0000 35257.1795 -53314.7651 308.9015 -88571.9446 -53133.1661 308.6712 -12420.2663 -2.8772 454887.3647 17.7659 19.5301 SMD 2501000 -18.4155 -6.42438 -19.6184 0 0 -4.727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2501000 -12211.5 11.8671 294.306 11.8671 -12323.6 -150.89 314.13 -153.437 -13276.3 GPRESSURE: 2501000 175.989 122.357 -27.2479 56.9542 121.483 -64.9449 99.9757 -98.6855 -1372.35 PRESSAVG: 2501000 499.988 49.9253 -62.4154 49.9253 560.608 -170.563 -42.8841 -175.564 -1064.42 GPRESSAVG: 2501000 494.811 34.5144 -68.8156 40.1338 558.261 -174.949 -34.0199 -171.661 -1062.98 TIMING: 2501000 CPU: 28480.3, 0.0228854/step Wall: 28480.3, 0.0228854/step, 30.2469 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2501000 6404.3215 12256.3171 5043.1916 240.3691 -113344.8348 1194.2536 2.4864 0.0000 34870.9369 -53332.9585 305.5175 -88203.8954 -53147.4898 307.9094 -12603.7916 -358.2918 455195.7663 -1.2747 -3.3036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2501000 WRITING COORDINATES TO DCD FILE AT STEP 2501000 WRITING COORDINATES TO RESTART FILE AT STEP 2501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2501000 FINISHED WRITING RESTART VELOCITIES SMD 2501100 -17.9587 -6.2051 -20.0266 0 -0 136.719 PRESSURE: 2501100 -10997 -133.302 200.567 -133.302 -11492 -136.307 216.53 -143.173 -13309.5 GPRESSURE: 2501100 1258.04 -71.0201 -82.9635 -140.755 913.059 -59.9503 149.73 -130.624 -1070.42 PRESSAVG: 2501100 576.059 56.2676 -65.2454 56.2676 537.979 -14.1903 -48.6694 -22.7947 -1135.11 GPRESSAVG: 2501100 573.735 64.0274 -59.1376 65.259 539.109 -1.79617 -42.6761 -29.8819 -1135.81 ENERGY: 2501100 6411.8648 12264.8438 4983.8227 243.9736 -113847.3428 1620.4362 3.0557 0.0000 35018.8829 -53300.4630 306.8137 -88319.3459 -53121.4168 308.1447 -11932.8397 366.8921 454866.8410 -7.0233 -7.6550 SMD 2501200 -17.8277 -6.31854 -19.8397 0 -0 71.4754 PRESSURE: 2501200 -11459.4 388.45 391.825 388.45 -11909.4 -217.484 405.974 -225.595 -13542.1 GPRESSURE: 2501200 822.353 163.694 183.552 87.0485 380.569 -151.085 106.522 -209.421 -1368.29 PRESSAVG: 2501200 555.873 -29.6926 44.8043 -29.6926 525.84 -54.8444 58.2513 -61.9414 -1069.26 GPRESSAVG: 2501200 561.925 -23.9601 32.0859 -29.2619 531.734 -54.1522 61.6392 -59.4536 -1078.2 ENERGY: 2501200 6405.9240 12293.3642 4999.5449 246.0023 -113769.6752 1363.4057 2.7386 0.0000 35166.2713 -53292.4242 308.1050 -88458.6955 -53104.0397 308.8092 -12303.6461 -55.1220 454948.4624 4.1499 5.1538 SMD 2501300 -18.7139 -6.1433 -19.4644 0 0 -59.2582 PRESSURE: 2501300 -11883.9 269.598 132.314 269.598 -11656.9 -210.965 146.423 -214.507 -12996.7 GPRESSURE: 2501300 672.192 198.447 -46.3425 124.638 665.565 -267.753 17.1968 -195.82 -887.589 PRESSAVG: 2501300 549.67 5.50947 -48.5316 5.50947 533.065 -90.5556 -32.5091 -98.0891 -999.948 GPRESSAVG: 2501300 549.903 6.19985 -46.6839 -7.29524 522.406 -103.269 -38.6806 -93.1438 -990.384 ENERGY: 2501300 6405.8150 12142.7155 5043.2985 222.5846 -113812.9972 1528.5769 2.2059 0.0000 35184.5838 -53283.2170 308.2654 -88467.8008 -53106.4013 308.3535 -12179.1564 150.0560 455919.1009 27.5957 27.3086 SMD 2501400 -18.6589 -6.21262 -19.8096 0 -0 60.3167 PRESSURE: 2501400 -11531 -324.239 297.062 -324.239 -11539.7 -314.859 312.549 -326.508 -13621.6 GPRESSURE: 2501400 644.222 -68.8752 -87.4494 27.2203 750.274 -273.663 138.872 -254.193 -1349.28 PRESSAVG: 2501400 421.617 -12.0341 -8.90902 -12.0341 630.051 -75.875 31.1233 -95.4674 -1124.53 GPRESSAVG: 2501400 420.122 -1.51704 -1.11283 -5.72339 633.373 -72.2305 28.9279 -103.373 -1129.11 ENERGY: 2501400 6383.6791 12167.0834 5053.6204 233.2387 -113631.7413 1533.4578 2.7718 0.0000 35029.8917 -53227.9984 306.9101 -88257.8901 -53046.7084 307.8676 -12230.7524 15.0706 455994.5106 -24.2861 -25.2053 SMD 2501500 -17.8815 -5.85379 -19.3009 0 0 -116.754 PRESSURE: 2501500 -11682.4 60.1108 451.928 60.1108 -11491.6 -644.056 472.302 -657.956 -14015.8 GPRESSURE: 2501500 278.763 184.386 195.415 -34.0637 345.252 -487.997 140.083 -511.552 -1604.1 PRESSAVG: 2501500 567.86 -95.9492 35.6217 -95.9492 615.121 -210.85 51.2208 -219.752 -1147.5 GPRESSAVG: 2501500 563.843 -100.802 30.3527 -96.336 614.068 -206.311 56.3247 -219.6 -1148.2 ENERGY: 2501500 6435.2277 12263.4053 5007.8356 249.4030 -113348.6778 1211.6245 3.0347 0.0000 34992.0748 -53186.0722 306.5788 -88178.1470 -53003.4865 308.3590 -12396.5947 -326.6944 456050.6640 11.8266 9.9046 SMD 2501600 -17.6725 -6.12394 -19.5662 0 0 -24.934 PRESSURE: 2501600 -11709.2 -347.84 229.428 -347.84 -11212.8 94.7465 248.672 82.1779 -13299.5 GPRESSURE: 2501600 461.854 -231.807 -2.62844 -250.173 822.442 -5.19139 78.8658 42.1392 -909.564 PRESSAVG: 2501600 582.529 -55.0881 105.416 -55.0881 618.504 -154.922 128.232 -168.049 -1252.55 GPRESSAVG: 2501600 593.856 -63.2004 104.877 -51.306 622.595 -143.212 124.335 -166.923 -1247.81 ENERGY: 2501600 6376.3756 12102.9707 5032.7201 245.6139 -113602.9355 1337.5549 2.7001 0.0000 35349.1578 -53155.8425 309.7073 -88505.0002 -52971.5030 309.3197 -12073.8216 124.9108 455642.3270 -17.1731 -10.4517 SMD 2501700 -18.0704 -6.17963 -20.359 0 -0 250.118 PRESSURE: 2501700 -11723.4 -310.262 -43.2969 -310.262 -11646.4 -284.783 -23.2407 -280.832 -12736.2 GPRESSURE: 2501700 611.439 -125.75 -228.347 -410.376 805.748 -100.674 -4.74597 -144.178 -547.461 PRESSAVG: 2501700 526.174 -89.4523 111.714 -89.4523 573.414 -154.872 131.233 -161.027 -1069.5 GPRESSAVG: 2501700 516.331 -79.2578 113.294 -95.6115 570.406 -170.667 128.548 -149.872 -1070.49 ENERGY: 2501700 6362.7603 12183.2793 5018.9820 257.8790 -113827.7069 1410.9027 3.1939 0.0000 35392.4311 -53198.2785 310.0865 -88590.7096 -53013.7170 309.8697 -12035.3522 289.9088 454728.6891 10.0306 5.4151 SMD 2501800 -18.0727 -5.71566 -20.0828 0 -0 153.818 PRESSURE: 2501800 -11793.4 -191.791 197.381 -191.791 -11732.7 -358.717 220.383 -355.029 -13147.3 GPRESSURE: 2501800 573.905 -178.679 192.552 -115.853 801.114 -146.86 54.4926 -125.995 -903.806 PRESSAVG: 2501800 590.965 -177.463 99.1184 -177.463 614.908 -165.497 120.419 -162.637 -1232.69 GPRESSAVG: 2501800 594.69 -176.082 104.044 -159.581 622.21 -157.256 130.13 -167.878 -1243.52 ENERGY: 2501800 6346.5838 12366.0238 5066.7739 237.2655 -113392.4615 1111.1098 3.8546 0.0000 35068.7679 -53192.0820 307.2507 -88260.8500 -53001.5306 308.8683 -12224.4497 157.0710 455020.3077 -8.9396 -8.8744 SMD 2501900 -17.7246 -5.30834 -19.9093 0 -0 93.1912 PRESSURE: 2501900 -11706.4 -154.503 2.72586 -154.503 -11506.8 -155.304 18.3956 -154.459 -13014.6 GPRESSURE: 2501900 926.295 -28.1156 72.8103 18.9089 809.146 -45.2466 138.359 27.125 -704.053 PRESSAVG: 2501900 584.186 -143.022 -29.182 -143.022 569.786 -87.4034 -9.61177 -85.1083 -1172.62 GPRESSAVG: 2501900 588.683 -144.471 -34.7363 -155.868 560.093 -95.964 -17.4534 -88.468 -1168.03 ENERGY: 2501900 6353.6233 12262.8687 5001.0478 242.4136 -113877.9926 1547.6239 2.0281 0.0000 35324.7492 -53143.6380 309.4935 -88468.3873 -52961.9780 308.7416 -12075.9158 343.7961 453511.2778 -6.2164 -6.4188 SMD 2502000 -17.7962 -5.43933 -19.4544 0 0 -65.167 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2502000 -11812.3 -128.008 -167.72 -128.008 -12019.4 255.713 -156.149 254.273 -13096.3 GPRESSURE: 2502000 550.486 50.2627 -175.342 -177.677 312.078 175.858 -76.8788 133.036 -967.555 PRESSAVG: 2502000 564.677 -62.5448 -18.5208 -62.5448 527.152 33.2643 -1.59659 32.2954 -1138.81 GPRESSAVG: 2502000 560 -60.1763 -14.9806 -53.7059 524.201 26.0512 -1.60735 35.5004 -1144.23 TIMING: 2502000 CPU: 28503.2, 0.0229022/step Wall: 28503.2, 0.0229022/step, 30.2627 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2502000 6421.7557 12115.7019 4981.6825 229.8230 -113079.5563 954.7082 1.1183 0.0000 35220.2397 -53154.5270 308.5778 -88374.7667 -52965.1517 308.8418 -12309.3096 -34.9971 455730.3821 -15.6597 -20.0111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2502000 WRITING COORDINATES TO DCD FILE AT STEP 2502000 WRITING COORDINATES TO RESTART FILE AT STEP 2502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2502000 FINISHED WRITING RESTART VELOCITIES SMD 2502100 -17.8744 -5.82924 -19.6391 0 0 -1.36624 PRESSURE: 2502100 -11718.5 80.9088 238.37 80.9088 -11794.3 -289.582 246.049 -292.125 -14016.2 GPRESSURE: 2502100 520.48 100.683 239.641 137.123 589.633 -150.851 164.394 -286.913 -1506.31 PRESSAVG: 2502100 612.824 -33.2478 22.4891 -33.2478 511.918 76.1516 32.3168 74.1581 -1131.66 GPRESSAVG: 2502100 614.307 -33.313 12.6766 -36.4524 513.085 81.7371 39.6763 72.3659 -1121.12 ENERGY: 2502100 6408.7716 12247.3898 4994.5541 233.5634 -113320.1077 1093.6083 1.3595 0.0000 35142.1582 -53198.7028 307.8937 -88340.8610 -53010.5175 307.9755 -12509.6331 -132.0662 454970.1245 -2.3043 2.0917 SMD 2502200 -18.3309 -6.10899 -19.5975 0 0 -16.1396 PRESSURE: 2502200 -11480.3 -454.677 82.913 -454.677 -11950.8 12.8167 100.275 2.49061 -13606 GPRESSURE: 2502200 720.238 -290.101 148.209 -255.839 -9.6994 209.269 156 94.5005 -1331.4 PRESSAVG: 2502200 661.299 -88.9051 17.4969 -88.9051 552.048 -58.9187 30.5154 -67.2998 -1166.64 GPRESSAVG: 2502200 656.121 -97.992 22.5824 -91.4923 547.175 -58.4817 33.2055 -74.0892 -1163.02 ENERGY: 2502200 6490.8305 12204.8489 4963.5907 253.9307 -113124.2822 1001.8892 2.8069 0.0000 34968.7812 -53237.6042 306.3747 -88206.3854 -53058.1924 307.9732 -12345.7042 -206.9532 455784.4787 15.5708 13.4260 SMD 2502300 -18.5672 -6.09279 -20.0143 0 -0 128.302 PRESSURE: 2502300 -11364.5 -249.719 -278.61 -249.719 -11360.2 -196.519 -262.304 -207.527 -13208.2 GPRESSURE: 2502300 609.682 -101.005 -77.965 -202.674 624.91 -266.68 54.5529 7.24636 -1252.63 PRESSAVG: 2502300 586.045 -73.3041 93.3305 -73.3041 513.151 33.6802 107.832 23.6508 -1212.14 GPRESSAVG: 2502300 580.605 -63.4698 103 -79.8595 518.955 42.3741 91.3931 28.6617 -1215.9 ENERGY: 2502300 6459.6674 12009.7852 4986.9098 245.0674 -113192.5854 1102.0831 2.4303 0.0000 35151.8118 -53234.8304 307.9783 -88386.6421 -53053.3493 308.6533 -11977.6250 -6.0133 456062.3096 -37.6482 -38.7815 SMD 2502400 -18.2709 -6.19684 -19.9989 0 -0 122.612 PRESSURE: 2502400 -11808.8 -30.9295 -57.0985 -30.9295 -11637.7 170.593 -40.97 166.395 -13796.4 GPRESSURE: 2502400 195.656 -39.5579 -12.9716 -128.856 379.014 194.829 194.274 157.102 -1691.31 PRESSAVG: 2502400 552.976 -56.2657 45.6535 -56.2657 609.109 62.9109 63.5419 56.5819 -1205.82 GPRESSAVG: 2502400 567.458 -67.7719 30.7457 -47.9046 615.26 52.7492 74.082 57.8098 -1208.37 ENERGY: 2502400 6446.5069 12284.2252 5008.0288 234.0362 -113271.3471 1057.5879 1.7276 0.0000 35000.6866 -53238.5480 306.6542 -88239.2346 -53053.6753 308.0160 -12414.3015 -372.2132 456464.5024 -14.5795 -8.5497 SMD 2502500 -18.1849 -6.14108 -19.9896 0 -0 119.029 PRESSURE: 2502500 -11275.4 -699.256 232.616 -699.256 -11019.8 357.469 252.679 344.625 -12847.2 GPRESSURE: 2502500 989.995 -453.929 190.364 -437.323 1385.52 285.648 176.845 70.3804 -726.005 PRESSAVG: 2502500 528.298 -197.985 33.289 -197.985 653.636 44.6487 51.1415 37.413 -1119.62 GPRESSAVG: 2502500 521.632 -196.331 37.7219 -200.498 660.56 42.8889 40.1927 31.4175 -1122.13 ENERGY: 2502500 6297.3922 12234.9145 4994.8194 269.1462 -113560.2338 1370.6546 3.4342 0.0000 35227.5183 -53162.3545 308.6416 -88389.8728 -52971.8382 308.3211 -11714.1164 549.8361 455262.3153 20.7717 20.0213 SMD 2502600 -18.3608 -5.91272 -19.8356 0 -0 65.1626 PRESSURE: 2502600 -11963.1 -317.117 269.119 -317.117 -11491.3 355.416 290.39 340.817 -13689.4 GPRESSURE: 2502600 251.842 -68.8999 341.507 87.0855 729.617 120.673 141.125 289.453 -1093.09 PRESSAVG: 2502600 499.773 -164.102 22.1063 -164.102 709.888 111.951 43.4706 94.9453 -1243.52 GPRESSAVG: 2502600 499.539 -159.449 25.2544 -169.033 696.515 119.059 58.1865 102.934 -1234.94 ENERGY: 2502600 6374.8663 12319.8565 4990.2858 268.2467 -113403.8307 1084.8208 3.2666 0.0000 35207.7260 -53154.7622 308.4682 -88362.4882 -52972.1921 309.3808 -12381.2457 -37.2108 454969.5424 -11.2853 -12.9609 SMD 2502700 -17.9782 -6.61672 -19.17 0 0 -166.419 PRESSURE: 2502700 -11388.6 -298.993 368.704 -298.993 -11125.4 153.185 391.882 146.505 -13038.1 GPRESSURE: 2502700 967.04 -5.59478 57.7491 -11.9674 976.893 135.146 177.731 2.90537 -907.769 PRESSAVG: 2502700 519.354 -149.879 142.267 -149.879 670.322 110.274 161.508 98.7125 -1268.74 GPRESSAVG: 2502700 519.164 -156.775 143.905 -141.047 664.045 112.328 160.62 88.6038 -1272.11 ENERGY: 2502700 6318.5257 12255.5291 4989.7125 232.7795 -113602.2918 1225.6461 2.2045 0.0000 35284.7221 -53293.1723 309.1428 -88577.8944 -53101.2142 309.1057 -11850.6956 345.3881 454216.2969 -26.3551 -29.6346 SMD 2502800 -17.4665 -6.30821 -18.792 0 0 -298.07 PRESSURE: 2502800 -12119.2 -268.287 419.924 -268.287 -11511.1 1.16612 444.422 -17.0081 -13178.9 GPRESSURE: 2502800 465.704 -234.553 356.406 -210.812 535.057 -96.7422 365.72 34.7988 -984.411 PRESSAVG: 2502800 642.061 -113.264 95.9734 -113.264 669.455 110.122 121.696 96.9186 -1100.5 GPRESSAVG: 2502800 644.107 -123.837 86.3028 -107.396 673.318 110.828 119.862 93.3456 -1102.47 ENERGY: 2502800 6438.3420 12264.9286 4975.6462 240.8729 -113490.0712 1113.9627 2.5395 0.0000 35131.8045 -53321.9748 307.8030 -88453.7793 -53132.7350 308.4360 -12269.7240 5.4498 454988.7157 70.3380 71.6519 SMD 2502900 -17.4296 -6.09977 -19.7338 0 -0 28.7523 PRESSURE: 2502900 -12079.5 -483.205 -42.4847 -483.205 -12017.3 375.665 -27.9352 358.477 -13686.1 GPRESSURE: 2502900 143.177 -298.233 -2.15222 -238.318 177.572 269.623 77.6112 293.929 -1370.93 PRESSAVG: 2502900 504.909 -68.291 12.684 -68.291 671.944 74.2587 33.6805 58.2586 -1203.85 GPRESSAVG: 2502900 498.625 -49.7616 22.8615 -81.4998 678.06 75.7219 36.9433 68.4087 -1200.24 ENERGY: 2502900 6519.8157 12244.2351 5032.0054 246.8776 -113342.3294 1157.2426 2.3955 0.0000 34876.7412 -53263.0163 305.5683 -88139.7576 -53079.3035 308.5024 -12594.2902 -350.0598 456255.8478 -8.9986 -7.8509 SMD 2503000 -17.7418 -5.96492 -20.1721 0 -0 180.679 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2503000 -11534.9 115.273 -44.568 115.273 -11822.9 313.92 -32.2478 312.597 -12748.5 GPRESSURE: 2503000 766.188 157.608 271.577 131.131 365.057 157.234 42.7711 222.372 -678.212 PRESSAVG: 2503000 498.413 -41.8163 111.377 -41.8163 714.686 42.059 123.753 32.2875 -1167.68 GPRESSAVG: 2503000 501.782 -44.7029 111.824 -34.0114 710.166 38.5579 118.072 27.7695 -1175 TIMING: 2503000 CPU: 28526.2, 0.0230126/step Wall: 28526.2, 0.0230126/step, 30.4022 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2503000 6396.1842 12276.3890 4991.0525 233.3524 -113568.9994 1218.0964 2.0570 0.0000 35190.1376 -53261.7303 308.3141 -88451.8679 -53080.3502 308.2057 -12035.4131 151.0107 455633.6913 15.1386 12.3153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2503000 WRITING COORDINATES TO DCD FILE AT STEP 2503000 WRITING COORDINATES TO RESTART FILE AT STEP 2503000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2503000 FINISHED WRITING RESTART VELOCITIES SMD 2503100 -18.3657 -5.92405 -20.0536 0 -0 139.178 PRESSURE: 2503100 -11417.5 218.356 41.0758 218.356 -11608.1 100.343 50.4212 108.019 -13778.8 GPRESSURE: 2503100 765.189 -33.2275 -9.80581 195.572 434.23 102.638 111.551 267.85 -1593.82 PRESSAVG: 2503100 509.892 -28.9485 65.1328 -28.9485 693.184 18.2478 73.5238 19.8767 -1172.11 GPRESSAVG: 2503100 511.547 -28.8612 60.1511 -29.035 694.68 19.7678 83.0913 24.4709 -1174.92 ENERGY: 2503100 6503.8331 12237.2505 4992.6214 240.0866 -113607.8900 1144.8753 2.2910 0.0000 35256.9442 -53229.9879 308.8994 -88486.9321 -53047.5217 309.2848 -12268.1296 -131.4665 455342.8850 10.3236 10.4372 SMD 2503200 -18.6344 -5.33602 -19.9007 0 -0 85.7061 PRESSURE: 2503200 -11435.4 -23.8391 430.603 -23.8391 -11649.4 196.075 464.412 189.139 -13080.7 GPRESSURE: 2503200 682.749 -209.117 270.449 21.756 610.01 141.439 172.887 232.097 -1285.16 PRESSAVG: 2503200 645.58 -43.7705 80.8045 -43.7705 615.813 -20.0479 93.3151 -13.2321 -1316.51 GPRESSAVG: 2503200 645.221 -41.9083 82.9221 -44.2311 617.416 -30.775 75.1234 -13.4867 -1315.66 ENERGY: 2503200 6462.2567 12127.3415 5077.1516 258.0981 -113752.4971 1382.3811 2.5637 0.0000 35246.5309 -53196.1735 308.8082 -88442.7044 -53009.2934 308.9876 -12055.1685 2.5316 455697.6084 -18.3712 -17.6760 LDB: ============= START OF LOAD BALANCING ============== 28538.5 LDB: ============== END OF LOAD BALANCING =============== 28538.5 SMD 2503300 -17.9797 -5.80241 -19.9606 0 -0 106.181 PRESSURE: 2503300 -11149.8 -120.03 146.517 -120.03 -11202.7 -44.4111 159.622 -49.6851 -12251.7 GPRESSURE: 2503300 771.289 -9.29386 65.0997 36.1207 987.125 -155.596 139.789 -68.79 -524.576 PRESSAVG: 2503300 598.112 2.97129 154.315 2.97129 499.175 -78.0997 172.029 -82.3122 -1073.41 GPRESSAVG: 2503300 590.858 4.42579 151.294 0.358089 507.363 -70.7162 180.736 -81.6357 -1073.08 ENERGY: 2503300 6361.1237 12204.0664 4994.6871 235.4639 -113541.8652 1328.7433 2.2141 0.0000 35228.0831 -53187.4836 308.6466 -88415.5667 -52998.4271 309.4107 -11534.7604 411.2795 454877.5361 7.9602 8.3819 LDB: ============= START OF LOAD BALANCING ============== 28540.8 LDB: TIME 28540.8 LOAD: AVG 1.50684 MAX 1.52953 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22549 LDB: TIME 28540.8 LOAD: AVG 1.50684 MAX 1.52953 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22549 LDB: ============== END OF LOAD BALANCING =============== 28540.8 SMD 2503400 -17.2456 -6.1537 -19.6563 0 -0 0.0963164 PRESSURE: 2503400 -11887.7 -303.032 17.4781 -303.032 -11878.5 196.019 31.1833 193.641 -13326 GPRESSURE: 2503400 385.32 -209.654 -73.556 -129.089 649.255 279.831 43.2675 153.052 -1243.53 PRESSAVG: 2503400 536.754 -43.3389 76.2183 -43.3389 618.011 49.0791 87.0008 45.648 -1177.29 GPRESSAVG: 2503400 549.063 -45.8823 80.6232 -44.8108 620.982 59.4613 97.3615 32.518 -1174.34 ENERGY: 2503400 6441.5526 12277.5228 5060.6331 260.4488 -113743.9030 1205.6636 2.4914 0.0000 35272.4841 -53223.1065 309.0356 -88495.5906 -53039.7624 309.2068 -12364.0589 -69.6524 454817.8559 -7.5078 -1.4306 SMD 2503500 -16.7839 -6.55111 -19.6953 0 -0 13.3205 PRESSURE: 2503500 -11569.9 -252.569 152.531 -252.569 -11788.7 -38.8166 166.996 -38.1682 -12665.3 GPRESSURE: 2503500 848.311 -87.4471 -12.0273 -126.87 866.245 -55.387 85.9443 -16.1914 -593.598 PRESSAVG: 2503500 540.981 -89.5219 83.5463 -89.5219 521.536 -39.1567 97.305 -39.9875 -1015.37 GPRESSAVG: 2503500 534.331 -86.3479 76.5404 -84.6772 514.72 -46.0175 86.821 -30.0254 -1009.09 ENERGY: 2503500 6431.1446 12336.8346 5049.5017 247.9236 -113636.9033 1198.6314 2.3299 0.0000 35135.5679 -53234.9697 307.8360 -88370.5377 -53044.1063 309.3273 -12007.9552 373.6527 456532.9579 15.7144 13.3195 SMD 2503600 -16.7834 -6.16336 -19.9544 0 -0 102.959 PRESSURE: 2503600 -11942.1 -284.149 -418.566 -284.149 -12532.4 -722.424 -409.582 -732.798 -13647.2 GPRESSURE: 2503600 363.171 -55.8113 -407.559 -102.232 154.939 -267.706 -150.122 -461.016 -1349.01 PRESSAVG: 2503600 419.164 -88.7594 -22.6781 -88.7594 540.861 -166.824 -10.4047 -173.634 -1030.06 GPRESSAVG: 2503600 423.334 -86.0278 -32.5008 -93.3288 542.705 -172.957 -7.27948 -157.58 -1034.68 ENERGY: 2503600 6496.3433 12289.2092 5056.4788 246.9631 -113945.6681 1520.1135 2.1175 0.0000 35074.4756 -53259.9671 307.3007 -88334.4427 -53072.2019 308.3608 -12707.2641 -276.9680 455883.7864 -23.3439 -22.8808 SMD 2503700 -17.1648 -6.14578 -19.8656 0 -0 71.7876 PRESSURE: 2503700 -11567.3 147.637 304.854 147.637 -12538.7 -483.216 310.888 -485.855 -13401.8 GPRESSURE: 2503700 576.521 204.735 155.546 121.328 390.742 -189.075 268.68 -314.486 -1141.85 PRESSAVG: 2503700 661.968 -58.9917 8.99342 -58.9917 518.599 -79.7391 16.1352 -86.9862 -1117.65 GPRESSAVG: 2503700 660.512 -61.942 12.6865 -60.6207 514.823 -73.3892 16.4865 -97.2592 -1117.88 ENERGY: 2503700 6377.5522 12254.4137 4990.8652 256.5835 -113808.8090 1359.1523 1.6583 0.0000 35258.8592 -53309.7246 308.9162 -88568.5838 -53124.7842 308.6418 -12502.6093 -58.1967 455227.7851 20.9716 19.1508 SMD 2503800 -17.7439 -5.65709 -19.745 0 -0 29.526 PRESSURE: 2503800 -11737.6 -337.524 434.121 -337.524 -11827.7 -245.214 443.38 -251.295 -13334 GPRESSURE: 2503800 455.194 -213.126 278.729 -117.77 756.518 -174.296 117.588 -110.243 -1193.71 PRESSAVG: 2503800 633.286 -160.44 54.8361 -160.44 473.41 -98.2529 64.4126 -99.3968 -1102.53 GPRESSAVG: 2503800 628.204 -171.813 70.3933 -152.414 478.809 -100.497 55.1787 -105.546 -1107.37 ENERGY: 2503800 6397.6809 12333.2670 5005.8833 236.6641 -113772.6677 1304.6558 2.6433 0.0000 35227.4244 -53264.4489 308.6408 -88491.8733 -53076.2817 308.2740 -12299.7395 6.0001 455428.6364 1.3879 -0.1178 SMD 2503900 -18.2146 -5.15696 -20.059 0 -0 138.27 PRESSURE: 2503900 -11482.9 -632.835 204.067 -632.835 -11627.3 245.452 203.676 251.176 -13268.3 GPRESSURE: 2503900 1053.21 -496.576 150.945 -580.476 915.26 314.584 -55.0923 162.385 -1235.75 PRESSAVG: 2503900 571.075 -167.217 28.6168 -167.217 435.439 -32.3891 33.8074 -30.9535 -1142.32 GPRESSAVG: 2503900 577.485 -156.342 21.5805 -174.27 429.32 -35.2241 30.5791 -25.861 -1144.86 ENERGY: 2503900 6431.9851 12271.3268 4978.1285 218.9530 -114106.0038 1607.6484 2.6948 0.0000 35242.7964 -53352.4708 308.7755 -88595.2672 -53167.1785 308.5215 -12126.1602 244.2388 454032.8550 -45.2684 -46.0174 SMD 2504000 -18.3132 -5.1597 -19.7992 0 -0 47.6454 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2504000 -11655.6 -310.273 396.397 -310.273 -11901.4 196.239 392.44 197.033 -13546.8 GPRESSURE: 2504000 857.333 -237.68 210.334 -266.054 488.613 23.3568 218.402 -57.2426 -1227.15 PRESSAVG: 2504000 653.91 -175.353 -13.3603 -175.353 628.253 7.09208 -13.663 7.96477 -1181.6 GPRESSAVG: 2504000 653.075 -186.008 -11.4839 -173.176 623.495 4.82694 -2.04209 7.49093 -1175.42 TIMING: 2504000 CPU: 28549.2, 0.0229635/step Wall: 28549.2, 0.0229635/step, 30.3309 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2504000 6438.9981 12449.6232 4966.7869 238.5675 -113733.0254 1375.4007 3.1041 0.0000 34903.6169 -53356.9279 305.8038 -88260.5448 -53174.3754 308.7437 -12367.9351 39.5987 455521.8811 33.5201 33.7171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2504000 WRITING COORDINATES TO DCD FILE AT STEP 2504000 WRITING COORDINATES TO RESTART FILE AT STEP 2504000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2504000 FINISHED WRITING RESTART VELOCITIES SMD 2504100 -18.0741 -5.86212 -19.5856 0 0 -26.8867 PRESSURE: 2504100 -11636.2 -180.478 247.092 -180.478 -11378.1 352.73 241.13 343.437 -13292 GPRESSURE: 2504100 457.566 -154.61 161.491 -118.191 610.929 201.811 369.218 288.421 -1263.67 PRESSAVG: 2504100 586.698 -182.332 68.6762 -182.332 540.317 82.4593 63.8207 76.9569 -1149.23 GPRESSAVG: 2504100 579.438 -181.314 62.7447 -183.426 534.957 86.4358 56.9297 83.8273 -1145.62 ENERGY: 2504100 6470.2235 12205.5593 4988.9379 248.8359 -113403.2083 1077.9650 4.6782 0.0000 35075.6402 -53331.3683 307.3109 -88407.0085 -53152.3713 308.0339 -12102.0869 -65.0591 455224.1646 -7.4058 -10.4077 SMD 2504200 -17.9987 -5.83459 -19.2743 0 0 -135.382 PRESSURE: 2504200 -11452.3 -493.1 -13.426 -493.1 -11542.1 -12.2642 -20.9172 -25.9176 -13675.1 GPRESSURE: 2504200 848.642 -297.209 -37.8776 -206.353 424.079 -224.234 6.84285 -147.943 -1677.88 PRESSAVG: 2504200 624.61 -119.966 38.0813 -119.966 542.083 41.1013 31.374 32.7607 -1174.79 GPRESSAVG: 2504200 623.004 -113.138 45.3226 -115.262 558.677 36.021 34.3349 28.1571 -1177.94 ENERGY: 2504200 6454.4829 12265.7659 5018.9480 244.6454 -113599.0128 1116.7451 4.6797 0.0000 35120.8088 -53372.9371 307.7067 -88493.7459 -53186.3994 308.2080 -12223.1952 -135.0527 454636.7037 -2.7000 1.2468 SMD 2504300 -18.5025 -6.17141 -19.4627 0 0 -70.2793 PRESSURE: 2504300 -12118.2 -312.598 12.0116 -312.598 -11775.5 198.84 5.73871 186.077 -13516.1 GPRESSURE: 2504300 476.289 -273.102 100.989 -408.658 388.544 92.5539 168.459 107.853 -1330.91 PRESSAVG: 2504300 569.782 -147.934 61.7288 -147.934 565.581 -46.4556 55.5302 -61.0513 -1168.61 GPRESSAVG: 2504300 573.931 -148.492 61.4455 -145.051 567.67 -39.0753 57.9132 -68.6553 -1165.9 ENERGY: 2504300 6513.1721 12309.6141 5010.8222 241.1585 -113601.8068 1265.8728 2.8348 0.0000 34952.2331 -53306.0992 306.2297 -88258.3323 -53127.4869 307.8917 -12469.9416 -155.3608 454560.0627 -11.0821 -8.1009 SMD 2504400 -18.8579 -6.04074 -19.8256 0 -0 55.4589 PRESSURE: 2504400 -11704.2 -354.9 -164.665 -354.9 -12207.9 -539.223 -168.292 -545.041 -13622.2 GPRESSURE: 2504400 734.874 -303.381 -243.969 -242.609 288.921 -231.964 82.7953 -105.533 -1642.07 PRESSAVG: 2504400 581.594 -94.8801 33.0181 -94.8801 546.348 -1.30173 28.4145 -9.55605 -1160.27 GPRESSAVG: 2504400 579.456 -89.8685 25.5392 -110.933 539.019 3.63939 25.3134 1.40393 -1162.78 ENERGY: 2504400 6419.6974 12209.6885 4975.0083 257.0054 -113457.7998 1177.6807 3.1766 0.0000 35203.1462 -53212.3966 308.4281 -88415.5429 -53026.0948 308.5762 -12511.4718 -206.0932 454521.7265 -10.7758 -14.7678 SMD 2504500 -18.9203 -5.88694 -19.9696 0 -0 105.132 PRESSURE: 2504500 -12011.5 -78.7265 -203.06 -78.7265 -12005.4 -468.427 -203.687 -485.981 -13670.9 GPRESSURE: 2504500 287.943 93.3827 -127.481 113.922 148.829 -103.135 29.0869 0.807005 -1652.71 PRESSAVG: 2504500 594.247 -115.612 51.0273 -115.612 558.612 33.5135 53.6577 19.1402 -1167.25 GPRESSAVG: 2504500 593.124 -116.989 56.647 -111.801 557.602 33.6867 65.4455 25.2409 -1168.31 ENERGY: 2504500 6401.8468 12278.7651 5024.5523 256.2529 -113190.0912 870.8674 2.4906 0.0000 35076.6204 -53278.6958 307.3195 -88355.3162 -53093.9700 308.7648 -12562.5825 -405.3121 455822.2014 -4.7964 -5.8629 SMD 2504600 -18.319 -5.68913 -19.5677 0 0 -34.8366 PRESSURE: 2504600 -12296.8 -351.521 481.719 -351.521 -11925.9 -138.834 486.608 -147.476 -13329.6 GPRESSURE: 2504600 219.377 -222.378 353.35 -219.287 551.581 1.27273 309.718 4.68671 -1345.19 PRESSAVG: 2504600 510.829 -31.3454 162.531 -31.3454 638.813 116.709 159.194 105.224 -1105.11 GPRESSAVG: 2504600 510.206 -34.6213 157.988 -25.7963 645.54 107.24 153.189 93.127 -1104.7 ENERGY: 2504600 6479.0607 12237.6218 4959.5141 255.7871 -113487.1730 1139.2888 2.2693 0.0000 35162.6469 -53250.9842 308.0732 -88413.6312 -53066.5731 308.3155 -12517.4267 -191.4117 455193.5364 14.8428 17.0167 SMD 2504700 -18.4106 -5.04248 -19.8027 0 -0 46.4617 PRESSURE: 2504700 -11470.6 -396.574 -62.8289 -396.574 -11504.3 50.9742 -61.1638 42.6839 -12716 GPRESSURE: 2504700 950.32 -99.497 -115.446 -176.812 687.954 -16.1248 -96.6628 68.7847 -647.876 PRESSAVG: 2504700 419.324 31.8685 63.701 31.8685 630.411 32.0907 64.4647 24.3775 -1067.42 GPRESSAVG: 2504700 421.097 31.8374 67.7898 31.8016 627.793 31.9477 59.9519 20.9405 -1074.06 ENERGY: 2504700 6417.6568 12293.2877 5007.2121 263.9901 -113356.3346 1109.6915 2.4639 0.0000 35068.6572 -53193.3753 307.2498 -88262.0325 -53017.2935 308.4347 -11896.9758 330.1325 455869.3500 -5.8935 -8.3913 SMD 2504800 -18.4543 -5.43827 -20.0991 0 -0 149.069 PRESSURE: 2504800 -12248 -69.8237 -53.2899 -69.8237 -12307.2 244.803 -59.4445 243.698 -13343.4 GPRESSURE: 2504800 41.6479 -49.129 53.7974 29.8152 239.618 81.0694 -45.576 -46.1467 -1341.55 PRESSAVG: 2504800 640.846 -13.7133 -11.2558 -13.7133 484.313 105.892 -1.16257 97.9343 -1096.65 GPRESSAVG: 2504800 641.529 -14.5383 -13.6493 -13.9815 483.514 106.77 -2.24991 101.353 -1093.38 ENERGY: 2504800 6483.1928 12238.7723 5033.0386 250.0719 -113378.9793 1068.4015 3.8725 0.0000 35109.2629 -53192.3668 307.6055 -88301.6297 -53005.7460 308.4922 -12632.8588 -353.4268 455556.5744 9.5021 10.5542 SMD 2504900 -18.602 -5.37079 -20.0778 0 -0 141.305 PRESSURE: 2504900 -11686.4 -109.516 -76.8446 -109.516 -12470.8 521.693 -81.3229 511.53 -12864 GPRESSURE: 2504900 733.919 35.154 24.6009 110.598 126.684 116.398 -107.454 174.058 -1095.88 PRESSAVG: 2504900 544.153 3.3603 -123.544 3.3603 496.239 63.3144 -130.146 56.634 -1127.11 GPRESSAVG: 2504900 545.789 -6.87569 -124.487 9.79954 494.26 55.9685 -119.285 59.2578 -1124.19 ENERGY: 2504900 6380.7448 12088.0573 4959.3038 237.1268 -113695.2768 1222.7907 2.2741 0.0000 35675.9694 -53129.0099 312.5707 -88804.9793 -52940.3201 309.1209 -12340.3937 -78.4272 455362.8083 -28.9060 -28.0483 SMD 2505000 -18.1682 -5.11285 -20.0265 0 -0 123.151 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2505000 -11377.4 -51.9096 -128.789 -51.9096 -11666.6 455.713 -134.042 446.473 -12581 GPRESSURE: 2505000 638.074 -0.393949 -117.267 32.3671 689.558 299.374 -251.385 198.17 -807.679 PRESSAVG: 2505000 507.284 -23.3462 26.5681 -23.3462 584.466 182.007 23.1939 167.723 -1029.05 GPRESSAVG: 2505000 515.672 -15.8464 27.4062 -21.5151 579.86 186.108 10.4953 167.445 -1035.17 TIMING: 2505000 CPU: 28572.1, 0.0229105/step Wall: 28572.1, 0.0229105/step, 30.2546 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2505000 6361.8612 12351.9425 5020.2127 239.9519 -113528.3400 1223.7883 2.1403 0.0000 35215.0130 -53113.4303 308.5320 -88328.4433 -52922.6390 309.0578 -11874.9980 173.3174 455301.2014 20.9003 20.1195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2505000 WRITING COORDINATES TO DCD FILE AT STEP 2505000 WRITING COORDINATES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART VELOCITIES SMD 2505100 -17.8479 -5.45213 -19.8047 0 -0 45.7555 PRESSURE: 2505100 -11956.6 -194.636 57.2046 -194.636 -11729.7 8.04044 57.9622 3.61444 -13097.6 GPRESSURE: 2505100 277.487 -147.85 -64.2029 -16.1561 409.457 -78.5293 -200.953 -82.8369 -1069.25 PRESSAVG: 2505100 539.55 44.8616 -44.8355 44.8616 499.689 12.0807 -46.2913 6.34997 -1112.45 GPRESSAVG: 2505100 531.835 42.1715 -53.5076 29.6475 494.077 21.3069 -37.6322 6.06274 -1105.65 ENERGY: 2505100 6523.2253 12271.2898 4950.0103 237.3383 -113468.2729 1061.6197 3.1833 0.0000 35344.8862 -53076.7200 309.6699 -88421.6062 -52889.1580 308.9783 -12261.2635 -127.4345 455303.8680 -24.4044 -26.5794 SMD 2505200 -17.9677 -5.50171 -19.4457 0 0 -79.3054 PRESSURE: 2505200 -11655.2 -44.1081 110.183 -44.1081 -11487.7 508.579 108.769 501.007 -12545.8 GPRESSURE: 2505200 655.465 -0.0960525 4.43555 157.689 620.052 292.823 24.6348 243.596 -695.028 PRESSAVG: 2505200 595.042 25.5662 71.4375 25.5662 759.729 116.33 71.234 110.326 -1237.54 GPRESSAVG: 2505200 597.258 20.2806 83.8513 25.0133 763.686 110.826 68.8913 110.118 -1238.41 ENERGY: 2505200 6442.4621 12245.4073 5018.4734 236.5575 -113425.2049 1215.8630 2.2761 0.0000 35159.2500 -53104.9154 308.0435 -88264.1654 -52918.6566 308.9078 -11896.2108 193.4963 455234.6107 39.0755 40.8443 SMD 2505300 -18.5517 -5.26047 -19.7531 0 -0 27.1444 PRESSURE: 2505300 -11216.6 -160.797 -312.106 -160.797 -11557 158.498 -303.046 132.763 -13375.2 GPRESSURE: 2505300 700.686 -109.66 -309.962 -56.1837 302.552 195.225 -206.443 34.1527 -998.61 PRESSAVG: 2505300 702.341 25.9631 -49.4306 25.9631 562.507 133.737 -50.8813 119.421 -1265.24 GPRESSAVG: 2505300 698.829 28.9969 -52.8124 32.0122 565.802 134.24 -46.7061 114.512 -1261.54 ENERGY: 2505300 6351.9294 12373.0807 4948.6058 262.0168 -113512.3265 1166.6250 1.9392 0.0000 35290.7265 -53117.4032 309.1954 -88408.1297 -52932.4440 310.0121 -12049.5879 1.5429 454862.5835 -0.1314 1.0312 SMD 2505400 -18.3886 -5.50843 -20.0133 0 -0 117.175 PRESSURE: 2505400 -11608.4 -141.487 -279.65 -141.487 -11709.3 261.034 -282.506 242.492 -13916.8 GPRESSURE: 2505400 435.394 -270.132 -131.536 -343.824 398.451 162.04 92.9322 74.0971 -1442.26 PRESSAVG: 2505400 707.039 -37.9142 -61.4918 -37.9142 465.1 150.903 -43.4864 120.779 -1234.43 GPRESSAVG: 2505400 705.144 -30.2901 -64.2096 -42.9882 476.549 145.536 -39.1874 125.09 -1236.92 ENERGY: 2505400 6476.8852 12274.7011 4978.7118 235.4147 -113330.5538 932.8824 2.0078 0.0000 35338.8345 -53091.1163 309.6169 -88429.9507 -52905.8490 309.6805 -12411.4832 -202.8048 455127.2110 -20.7622 -18.4077 SMD 2505500 -18.3042 -5.07676 -19.9312 0 -0 88.3131 PRESSURE: 2505500 -12263.6 275.87 -118.217 275.87 -12275.5 498.949 -114.21 483.422 -13966.7 GPRESSURE: 2505500 -92.0115 46.5778 136.854 80.8194 -85.1777 301.224 -88.2508 224.436 -1882.73 PRESSAVG: 2505500 712.866 56.4579 -0.0617788 56.4579 508.436 216.326 -1.16324 199.625 -1085.12 GPRESSAVG: 2505500 722.028 46.9671 11.6666 73.3035 500.271 225.073 -13.6418 202.326 -1086.99 ENERGY: 2505500 6433.6841 12338.5996 4984.1444 226.7137 -113262.0069 952.7417 3.2147 0.0000 35213.1391 -53109.7696 308.5156 -88322.9087 -52917.1237 309.3270 -12835.2880 -686.6402 455691.7198 45.3953 45.1025 SMD 2505600 -18.2488 -5.04961 -19.7874 0 -0 38.018 PRESSURE: 2505600 -11172.4 -221.95 -424.798 -221.95 -11602.1 466.848 -419.823 453.888 -13037.3 GPRESSURE: 2505600 1169.54 -249.989 -313.975 -273.894 859.41 473.348 -380.141 170.657 -906.007 PRESSAVG: 2505600 621.728 -39.701 -117.287 -39.701 431.038 110.311 -113.083 96.5423 -1085.35 GPRESSAVG: 2505600 623.373 -27.9018 -133.205 -53.9158 439.016 108.837 -98.9458 85.8082 -1087.7 ENERGY: 2505600 6386.6589 12233.8368 4989.1601 234.7414 -113806.5451 1497.1856 2.5154 0.0000 35308.6204 -53153.8265 309.3522 -88462.4469 -52967.6439 310.1950 -11937.2658 374.3147 454382.8884 -10.8605 -8.4362 SMD 2505700 -18.5079 -5.31483 -19.9755 0 -0 103.015 PRESSURE: 2505700 -11939.4 -61.6903 -242.951 -61.6903 -11263.5 228.184 -230.805 214.66 -13735.2 GPRESSURE: 2505700 474.102 -20.0608 -198.834 1.35953 1066.62 69.5246 -160.476 23.9874 -1373.5 PRESSAVG: 2505700 596.976 -57.6462 -102.485 -57.6462 553.538 110.728 -76.705 89.1765 -1204.33 GPRESSAVG: 2505700 589.215 -56.5906 -92.6604 -65.5883 550.06 108.663 -85.1515 90.4652 -1191.58 ENERGY: 2505700 6421.1625 12339.2456 4965.2937 251.7973 -113219.3506 1027.7461 3.2375 0.0000 35136.6546 -53074.2132 307.8455 -88210.8678 -52895.0260 309.5639 -12312.7132 55.7391 455066.9256 -17.9375 -17.4355 SMD 2505800 -18.4036 -5.27968 -20.2017 0 -0 181.234 PRESSURE: 2505800 -11522.5 -43.5215 62.3895 -43.5215 -12082.7 -119.965 65.8341 -140.782 -13130.2 GPRESSURE: 2505800 717.33 70.0073 172.301 203.009 695.844 -135.082 148.468 -131.769 -882.829 PRESSAVG: 2505800 720.63 -84.7063 -29.1344 -84.7063 521.335 79.6187 -23.3783 64.2279 -1194.35 GPRESSAVG: 2505800 716.768 -85.9296 -32.0719 -67.1426 518.201 91.331 -25.9768 67.2988 -1202.02 ENERGY: 2505800 6416.5639 12194.4177 4972.6034 245.9341 -113462.6702 1082.0207 3.7809 0.0000 35361.2378 -53186.1117 309.8132 -88547.3495 -52989.4131 309.0364 -12245.1373 176.7817 454957.9620 15.8729 10.9843 SMD 2505900 -17.6914 -5.57353 -20.03 0 -0 121.239 PRESSURE: 2505900 -11042 -80.7274 -212.688 -80.7274 -12524.2 132.663 -217.537 115.106 -13404.5 GPRESSURE: 2505900 882.221 -114.57 -31.1859 51.7848 84.5346 -52.8809 26.2439 59.2215 -995.144 PRESSAVG: 2505900 757.787 -23.1842 -59.6959 -23.1842 510.77 181.558 -62.4946 158.254 -1210.27 GPRESSAVG: 2505900 760.176 -25.9844 -53.9817 -20.016 503.689 176.572 -53.9573 155.278 -1218.67 ENERGY: 2505900 6331.1609 12263.5642 5099.8888 262.8701 -113726.6192 1354.7070 3.2551 0.0000 35279.4964 -53131.6767 309.0970 -88411.1731 -52935.7806 309.8977 -12323.5702 -9.4627 453915.3623 19.4279 15.0660 SMD 2506000 -17.3889 -5.59151 -20.0283 0 -0 120.314 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2506000 -11315.5 136.926 147.043 136.926 -11812.2 -123.13 147.724 -132.639 -13339.4 GPRESSURE: 2506000 864.353 -91.872 216.182 -25.9346 496.57 -151.072 82.5481 -107.998 -952.202 PRESSAVG: 2506000 744.413 -63.2339 1.19107 -63.2339 545.84 102.69 2.09477 87.8762 -1308.04 GPRESSAVG: 2506000 746.837 -61.7015 -3.93328 -78.6261 549.656 99.4627 -10.15 85.7291 -1297.35 TIMING: 2506000 CPU: 28595.1, 0.0229553/step Wall: 28595.1, 0.0229553/step, 30.3073 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2506000 6299.8948 12366.3833 5007.2360 257.5797 -113611.4762 1325.7294 1.9836 0.0000 35315.1348 -53037.5347 309.4092 -88352.6695 -52848.8085 309.7530 -12155.7383 136.2405 454962.2706 -5.9287 -0.2852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2506000 WRITING COORDINATES TO DCD FILE AT STEP 2506000 WRITING COORDINATES TO RESTART FILE AT STEP 2506000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2506000 FINISHED WRITING RESTART VELOCITIES SMD 2506100 -17.7571 -5.5102 -20.0833 0 -0 139.05 PRESSURE: 2506100 -11452.5 -466.601 -89.6902 -466.601 -12401 111.833 -81.0268 101.627 -13380.9 GPRESSURE: 2506100 546.79 -327.019 -31.192 -370.974 6.74752 -83.8395 -15.9166 -169.754 -1266.45 PRESSAVG: 2506100 709.358 -17.3474 9.49553 -17.3474 478.492 117.528 15.4823 106.474 -1102.96 GPRESSAVG: 2506100 708.692 -24.316 4.94135 -11.4406 481.02 107.46 18.7816 111.026 -1109.37 ENERGY: 2506100 6453.7357 12333.4249 4991.5055 261.5562 -113422.4203 1028.6339 2.0561 0.0000 35229.3799 -53122.1281 308.6579 -88351.5080 -52936.4984 309.5230 -12411.4483 -237.6383 455668.5807 28.2973 26.7813 SMD 2506200 -17.8224 -5.56114 -20.0559 0 -0 129.188 PRESSURE: 2506200 -11842 -128.37 68.7677 -128.37 -11211 505.999 74.2562 484.818 -12748.7 GPRESSURE: 2506200 734.74 -128.083 208.458 -15.1694 951.868 544.082 -6.50404 210.984 -577.361 PRESSAVG: 2506200 522.845 -46.3243 4.61865 -46.3243 561.487 79.3997 10.1307 63.6649 -1163.11 GPRESSAVG: 2506200 526.656 -41.0417 11.1631 -41.9462 559.484 88.4783 20.9273 62.1053 -1166.35 ENERGY: 2506200 6410.5301 12177.5484 5040.7346 255.6398 -113711.9866 1392.4541 2.2737 0.0000 35395.9518 -53036.8543 310.1173 -88432.8061 -52852.3233 308.9906 -11933.8958 369.7490 454957.4923 -26.2593 -26.7378 SMD 2506300 -18.0276 -5.5245 -19.8382 0 -0 53.2187 PRESSURE: 2506300 -11667.9 -16.4889 18.0899 -16.4889 -11385.5 383.82 19.346 368.498 -13149.6 GPRESSURE: 2506300 761.444 -127.438 94.2855 -35.8457 913.097 33.3382 48.8545 109.278 -1117.85 PRESSAVG: 2506300 460.395 -12.5031 21.1173 -12.5031 602.897 44.6651 26.5852 28.0849 -1014.23 GPRESSAVG: 2506300 455.386 -14.6839 16.9615 -13.6813 606.337 39.7771 16.0137 30.2178 -1011.03 ENERGY: 2506300 6266.4736 12359.2163 4965.0708 241.2459 -113489.1861 1235.9844 2.5589 0.0000 35362.9021 -53055.7342 309.8278 -88418.6363 -52865.7369 309.2010 -12067.6808 185.5623 454837.6169 16.3527 16.8970 SMD 2506400 -18.0262 -5.33521 -19.6806 0 0 -1.86954 PRESSURE: 2506400 -11685.5 -175.608 122.435 -175.608 -11591 68.7843 122.218 56.7161 -12600.8 GPRESSURE: 2506400 341.539 -137.343 45.4438 -117.016 757.83 79.0461 -86.29 -143.232 -945.027 PRESSAVG: 2506400 484.188 -31.1449 118.571 -31.1449 618.889 -23.7764 116.614 -41.7606 -1114.73 GPRESSAVG: 2506400 484.017 -35.4626 115.352 -40.57 625.75 -15.1061 106.749 -50.2351 -1120.92 ENERGY: 2506400 6410.8102 12273.1048 5041.6171 260.0831 -113326.4901 1041.9562 4.1797 0.0000 35326.9468 -52967.7922 309.5127 -88294.7391 -52787.8993 309.7467 -11959.0689 51.4474 455801.9825 -3.8833 -3.7192 SMD 2506500 -18.0135 -4.77161 -19.8987 0 -0 73.5539 PRESSURE: 2506500 -11542.4 -5.07188 -122.956 -5.07188 -11696.7 -361.636 -120.756 -382.334 -12999.2 GPRESSURE: 2506500 812.694 87.2546 -19.3708 -31.1816 574.721 -167.792 -136.149 -232.119 -887.044 PRESSAVG: 2506500 485.475 -8.84942 102.897 -8.84942 542.836 -71.8051 102.777 -89.1111 -1078.68 GPRESSAVG: 2506500 490.825 -4.27885 113.643 -7.54381 532.979 -77.1334 100.407 -76.4778 -1076.62 ENERGY: 2506500 6474.8260 12372.6599 4945.7869 269.5401 -113797.1364 1460.9297 3.4356 0.0000 35223.1155 -53046.8426 308.6030 -88269.9581 -52865.1482 309.3820 -12079.4304 166.7906 455178.7992 -16.7900 -17.6062 SMD 2506600 -17.6348 -4.98776 -19.687 0 0 -0.364369 PRESSURE: 2506600 -11949.9 223.518 23.1117 223.518 -12028.1 60.198 27.5771 34.977 -13057.4 GPRESSURE: 2506600 325.244 233.688 13.5654 94.9917 318.68 105.895 9.08404 -19.554 -979.55 PRESSAVG: 2506600 526.681 57.5511 -41.7256 57.5511 449.779 -57.7552 -35.8704 -80.3197 -1044.14 GPRESSAVG: 2506600 533.736 59.2466 -45.7611 59.572 445.572 -62.1693 -28.6871 -73.7866 -1041.16 ENERGY: 2506600 6405.4794 12310.5519 4990.4057 257.8309 -113365.4624 1066.2798 3.2922 0.0000 35239.9684 -53091.6541 308.7507 -88331.6225 -52912.0621 308.8074 -12345.1540 -111.8754 456392.6784 -22.5596 -20.6158 SMD 2506700 -18.1614 -5.53928 -19.8066 0 -0 40.8687 PRESSURE: 2506700 -11577.2 314.522 -276.617 314.522 -11181 -279.918 -268.132 -299.501 -12296.6 GPRESSURE: 2506700 539.109 53.0581 -196.176 90.4406 1008.93 -234.711 -225.204 -356.009 -524.871 PRESSAVG: 2506700 577.274 48.4609 -78.7755 48.4609 522.517 -115.084 -72.2341 -139.276 -989.288 GPRESSAVG: 2506700 564.692 41.9163 -84.9614 54.2764 536.066 -108.615 -65.0007 -151.332 -992.679 ENERGY: 2506700 6356.8255 12327.7557 5036.4082 251.2012 -113750.6497 1385.1339 2.6629 0.0000 35272.9781 -53117.6841 309.0399 -88390.6622 -52934.9513 309.6414 -11684.9454 341.0544 456194.3471 36.8341 36.0263 SMD 2506800 -18.6238 -5.57237 -20.5845 0 -0 310.733 PRESSURE: 2506800 -11624.3 -463.966 191.713 -463.966 -11791.8 278.818 208.852 261.775 -13166.3 GPRESSURE: 2506800 712.193 -378.167 6.72551 -278.885 414.12 230.443 95.5178 408.984 -1027.06 PRESSAVG: 2506800 594.249 -56.073 -64.9013 -56.073 574.841 -49.9428 -55.7911 -62.7032 -1177.12 GPRESSAVG: 2506800 600.354 -52.0753 -59.1646 -55.0429 568.623 -52.3714 -66.9932 -55.5042 -1170.62 ENERGY: 2506800 6397.2166 12363.4958 4996.4340 237.4047 -113598.5865 1241.7801 2.2654 0.0000 35225.6353 -53134.3546 308.6251 -88359.9899 -52944.0483 309.2703 -12194.1545 33.0839 456962.5790 -2.6783 -0.5473 SMD 2506900 -18.5833 -5.50158 -20.2736 0 -0 202.389 PRESSURE: 2506900 -11908.6 -202.86 -162.409 -202.86 -11447.5 -479.5 -142.652 -494.494 -13479.1 GPRESSURE: 2506900 562.357 -6.59148 -286.208 30.6677 695.322 -68.5644 -15.002 -395.114 -962.765 PRESSAVG: 2506900 504.052 -81.2111 -47.6093 -81.2111 613.049 11.7005 -33.0689 -3.2893 -1085.1 GPRESSAVG: 2506900 506.274 -79.3528 -43.5788 -74.2121 611.631 16.1894 -22.6301 -1.21772 -1081.09 ENERGY: 2506900 6288.5293 12316.9117 5012.1804 237.9261 -113542.6015 1231.7853 1.3746 0.0000 35334.1136 -53119.7805 309.5755 -88453.8941 -52930.6643 309.2875 -12278.3900 98.3045 456091.1335 10.6679 12.2713 SMD 2507000 -18.5425 -5.44774 -20.1826 0 -0 170.448 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2507000 -11451.4 -160.678 283.791 -160.678 -11615.6 -248.87 299.843 -255.589 -12696.4 GPRESSURE: 2507000 794.077 98.9229 135.033 -110.466 802.659 -108.701 148.515 -166.265 -615.43 PRESSAVG: 2507000 514.678 2.38414 -18.7241 2.38414 527.739 -54.8381 -9.28301 -60.4443 -1099.59 GPRESSAVG: 2507000 504.912 15.7951 -20.5881 -6.97847 517.686 -60.177 -8.37475 -62.0946 -1099.29 TIMING: 2507000 CPU: 28618, 0.0229355/step Wall: 28618, 0.0229355/step, 30.2749 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2507000 6329.5410 12369.9216 5014.9046 247.6145 -113479.2950 1191.9702 1.5299 0.0000 35246.2204 -53077.5930 308.8055 -88323.8133 -52889.9796 309.2623 -11921.1446 327.1018 456528.3794 -19.0586 -25.5654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2507000 WRITING COORDINATES TO DCD FILE AT STEP 2507000 WRITING COORDINATES TO RESTART FILE AT STEP 2507000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2507000 FINISHED WRITING RESTART VELOCITIES SMD 2507100 -18.4906 -5.52061 -19.6 0 0 -32.2952 PRESSURE: 2507100 -12040.8 -62.8209 7.3486 -62.8209 -12362.9 -267.29 7.75857 -275.092 -12826.6 GPRESSURE: 2507100 350.496 26.8759 -73.4969 -135.977 124.312 -137.618 37.1879 30.2199 -868.226 PRESSAVG: 2507100 624.799 -74.6516 -105.225 -74.6516 548.455 -138.733 -102.759 -146.671 -1108.45 GPRESSAVG: 2507100 626.852 -86.1645 -105.49 -73.4023 556.95 -133.165 -107.445 -145.826 -1117.36 ENERGY: 2507100 6395.6086 12310.4694 5006.9203 250.6760 -113474.7521 1115.1993 0.7904 0.0000 35326.7530 -53068.3349 309.5110 -88395.0880 -52880.3137 309.5576 -12410.0875 -131.1393 457770.4016 21.6014 22.1470 SMD 2507200 -18.489 -5.3898 -19.3198 0 0 -130.009 PRESSURE: 2507200 -11524.2 44.9451 -18.4413 44.9451 -11290.9 -279.169 -4.33031 -293.329 -12947 GPRESSURE: 2507200 816.753 305.979 -5.74545 37.4988 922.045 -62.088 127.391 -216.53 -928.203 PRESSAVG: 2507200 512.623 -30.6076 -130.809 -30.6076 665.203 116.058 -112.56 99.2322 -1158.15 GPRESSAVG: 2507200 523.525 -29.9554 -128.329 -17.2027 656.605 110.445 -110.641 93.1469 -1157.98 ENERGY: 2507200 6364.2767 12215.7799 5028.8380 237.9419 -113574.4533 1289.2708 0.9421 0.0000 35397.8943 -53039.5095 310.1343 -88437.4038 -52853.9046 309.6011 -11920.7162 270.1984 456425.9164 6.5595 7.3839 LDB: ============= START OF LOAD BALANCING ============== 28630.2 LDB: ============== END OF LOAD BALANCING =============== 28630.2 SMD 2507300 -18.1085 -5.6246 -19.7183 0 -0 8.09495 PRESSURE: 2507300 -11318.4 -306.323 129.603 -306.323 -11433.4 -107.29 129.86 -102.108 -12568.9 GPRESSURE: 2507300 850.776 -187.214 333.562 -85.6618 865.552 160.656 319.413 -49.056 -695.757 PRESSAVG: 2507300 445.948 -32.0681 -136.339 -32.0681 580.563 9.35631 -131.267 6.82876 -1031.76 GPRESSAVG: 2507300 440.354 -35.3899 -140.08 -28.7698 585.822 4.47361 -133.035 13.794 -1033.11 ENERGY: 2507300 6400.5512 12224.5409 5007.3985 260.9409 -113388.5562 1205.3630 1.0432 0.0000 35230.9110 -53057.8074 308.6713 -88288.7185 -52866.8889 309.2256 -11773.5912 340.1903 456427.4485 -1.7500 -2.3117 LDB: ============= START OF LOAD BALANCING ============== 28632.5 LDB: TIME 28632.5 LOAD: AVG 1.51152 MAX 1.53899 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23047 LDB: TIME 28632.5 LOAD: AVG 1.51152 MAX 1.53899 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23047 LDB: ============== END OF LOAD BALANCING =============== 28632.5 SMD 2507400 -18.0242 -5.68529 -20.2773 0 -0 201.944 PRESSURE: 2507400 -11430.4 -217.315 -255.331 -217.315 -11810.4 -162.192 -262.124 -137.952 -13768.9 GPRESSURE: 2507400 632.674 -27.3212 -258.069 12.7086 332.637 -159.499 -117.358 -283.254 -1724.62 PRESSAVG: 2507400 508.858 -74.7422 -51.9707 -74.7422 591.121 81.5671 -55.0909 95.0457 -1078.48 GPRESSAVG: 2507400 505.654 -66.1603 -50.6216 -96.0497 595.644 84.2398 -52.1759 90.7893 -1074.37 ENERGY: 2507400 6388.9867 12336.2143 5031.3179 249.5241 -113489.6164 1106.9533 1.7629 0.0000 35324.5938 -53050.2633 309.4921 -88374.8572 -52865.3065 309.3590 -12336.6013 -253.1048 457018.3397 7.1655 8.9764 SMD 2507500 -18.1898 -5.53762 -20.5157 0 -0 284.41 PRESSURE: 2507500 -11661.9 -128.653 114.574 -128.653 -11210.7 317.444 120.099 336.947 -12918.4 GPRESSURE: 2507500 593.165 113.258 266.925 16.0695 936.876 172.076 324.592 72.4236 -731.496 PRESSAVG: 2507500 580.915 -116.112 -55.6046 -116.112 525.762 -11.0925 -58.4924 13.2809 -998.567 GPRESSAVG: 2507500 580.813 -121.82 -45.6466 -107.863 527.148 -14.3183 -50.462 4.85666 -996.504 ENERGY: 2507500 6391.9189 12121.8221 5020.9647 251.6923 -113559.9849 1375.1317 3.0725 0.0000 35134.2493 -53261.1335 307.8244 -88395.3828 -53072.9772 309.0077 -11930.3413 266.1817 455995.3348 36.0363 37.1525 SMD 2507600 -17.9186 -5.52461 -19.7942 0 -0 33.4038 PRESSURE: 2507600 -11433 -133.774 -131.246 -133.774 -11749.8 119.45 -128.96 130.547 -12730.2 GPRESSURE: 2507600 488.061 -11.0802 9.76338 61.3665 766.89 135.44 67.7133 41.9999 -702.874 PRESSAVG: 2507600 500.22 -74.7377 19.2562 -74.7377 569.698 -86.4567 22.7378 -69.5788 -1089.1 GPRESSAVG: 2507600 498.241 -85.0339 20.4948 -70.6036 571.42 -83.0476 11.5825 -56.5509 -1099.45 ENERGY: 2507600 6314.4970 12195.8263 4981.0281 252.5949 -113118.0896 1128.2345 2.0445 0.0000 35014.7709 -53229.0934 306.7776 -88243.8643 -53038.6661 307.6063 -11970.9815 184.0256 457343.8586 -6.3955 -9.9283 SMD 2507700 -18.2404 -5.46826 -20.0241 0 -0 112.94 PRESSURE: 2507700 -11863.4 -101.081 -61.0348 -101.081 -12452.3 -58.6047 -58.5961 -55.334 -13244.1 GPRESSURE: 2507700 432.249 -42.2601 -91.9522 -144.9 210.774 -51.2551 22.0043 -212.381 -1243.95 PRESSAVG: 2507700 610.064 -68.5847 -101.231 -68.5847 577.818 -82.4459 -98.296 -78.051 -1194.92 GPRESSAVG: 2507700 602.271 -57.813 -109.044 -80.6824 580.138 -82.6683 -92.1058 -82.7203 -1188 ENERGY: 2507700 6508.4497 12332.8769 4951.6594 252.9085 -113480.1109 1148.7101 1.3605 0.0000 34989.8361 -53294.3098 306.5592 -88284.1458 -53105.0319 307.7605 -12519.9247 -200.3075 456727.5847 -2.3464 -1.8632 SMD 2507800 -18.8238 -5.85896 -20.4529 0 -0 261.567 PRESSURE: 2507800 -12210.6 -97.3053 95.0117 -97.3053 -12090.1 206.376 111.103 204.357 -13517.4 GPRESSURE: 2507800 321.107 -100.898 27.4963 10.1886 284.149 103.87 -28.2828 120.088 -1628.97 PRESSAVG: 2507800 572.424 -157.151 -109.813 -157.151 596.744 -37.0525 -103.781 -35.6563 -1182.17 GPRESSAVG: 2507800 582.293 -158.859 -111.912 -153.453 584.968 -31.7557 -111.256 -33.1721 -1180.85 ENERGY: 2507800 6420.1252 12307.5584 5040.7730 255.8899 -113291.7228 860.5768 0.6284 0.0000 35029.4885 -53376.6826 306.9066 -88406.1711 -53189.0404 308.5405 -12606.0398 -341.2375 456641.8225 -4.3345 -4.5305 SMD 2507900 -18.7276 -5.98489 -20.1236 0 -0 146.816 PRESSURE: 2507900 -11915.4 -74.4145 34.7966 -74.4145 -12228.5 -99.1029 28.8845 -82.9473 -13137.5 GPRESSURE: 2507900 214.397 -222.622 -12.2279 -105.95 221.909 -134.774 -102.26 -89.1138 -1305.75 PRESSAVG: 2507900 647.722 -180.453 -78.3613 -180.453 542.632 111.57 -75.6925 118.923 -1160.27 GPRESSAVG: 2507900 644.432 -174.817 -79.0969 -179.36 540.758 104.945 -69.2857 111.561 -1159.16 ENERGY: 2507900 6406.1532 12206.1659 5033.4648 245.8949 -113366.6608 1007.0276 0.9419 0.0000 35185.4814 -53281.5312 308.2733 -88467.0126 -53082.0381 307.7435 -12427.1262 -289.8135 455851.0644 10.0264 8.6754 SMD 2508000 -18.5903 -5.65995 -19.5567 0 0 -50.4794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2508000 -11333.4 -18.5095 -220.769 -18.5095 -11049.5 269.672 -220.497 277.275 -12726.2 GPRESSURE: 2508000 754.379 28.7273 -307.447 -90.8187 914.319 240.118 -45.2144 196.813 -835.847 PRESSAVG: 2508000 643.123 -133.348 -75.3826 -133.348 478.8 23.6379 -78.795 36.1898 -1089.68 GPRESSAVG: 2508000 638.572 -131.259 -79.7215 -128.02 484.861 28.9427 -73.8523 38.0477 -1088.15 TIMING: 2508000 CPU: 28641, 0.0229597/step Wall: 28641, 0.0229597/step, 30.3004 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2508000 6354.7641 12247.3845 5022.6882 236.3863 -113632.4333 1251.0365 0.7613 0.0000 35295.6784 -53223.7340 309.2388 -88519.4124 -53033.8973 308.2530 -11703.0380 277.6169 455611.3152 10.7489 11.7624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2508000 WRITING COORDINATES TO DCD FILE AT STEP 2508000 WRITING COORDINATES TO RESTART FILE AT STEP 2508000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2508000 FINISHED WRITING RESTART VELOCITIES SMD 2508100 -18.3204 -5.11506 -19.8189 0 -0 40.2573 PRESSURE: 2508100 -11425.7 30.9029 309.992 30.9029 -11415.8 163.708 314.26 171.877 -12968.2 GPRESSURE: 2508100 588.353 84.5652 83.977 -28.3781 767.135 128.026 69.3535 -39.4921 -931.724 PRESSAVG: 2508100 461.741 -78.3983 -89.9269 -78.3983 512.746 74.9095 -87.1463 82.4009 -1119.29 GPRESSAVG: 2508100 475.758 -81.644 -85.2307 -77.3572 505.376 74.7676 -106.018 83.2668 -1111.01 ENERGY: 2508100 6365.3346 12282.4357 4972.3663 247.4876 -113731.1602 1324.8767 1.3169 0.0000 35407.4174 -53129.9250 310.2178 -88537.3424 -52932.4562 308.8564 -11936.5871 141.2544 454807.5286 -48.2680 -43.2926 SMD 2508200 -18.1263 -5.19628 -19.9591 0 -0 88.6265 PRESSURE: 2508200 -11852.6 157.725 313.128 157.725 -11970.8 215.102 308.847 228.061 -13281.2 GPRESSURE: 2508200 248.5 62.7682 56.3902 23.7151 492.027 135.006 307.95 60.5645 -1226.47 PRESSAVG: 2508200 549.127 -24.9839 49.8584 -24.9839 636.018 138.543 47.4178 153.244 -1129.79 GPRESSAVG: 2508200 548.991 -32.7641 43.7294 -25.5713 643.197 136.099 47.0594 145.194 -1134.55 ENERGY: 2508200 6421.2038 12257.0995 4981.7858 253.8782 -113348.3154 1075.9991 1.8495 0.0000 35276.9593 -53079.5403 309.0748 -88356.4995 -52891.9357 309.9291 -12368.2004 -161.9797 455591.1227 18.4506 19.2122 SMD 2508300 -18.7887 -5.76527 -19.6658 0 0 -13.608 PRESSURE: 2508300 -11613.1 -218.764 122.84 -218.764 -11462.9 -211.373 143.899 -215.256 -13012 GPRESSURE: 2508300 729.669 -205.297 115.419 43.4224 996.199 -128.385 186.714 -75.7805 -854.747 PRESSAVG: 2508300 542.448 -17.0267 67.5243 -17.0267 633.214 89.871 68.9754 96.5086 -1204.27 GPRESSAVG: 2508300 542.847 -9.52893 65.6138 -22.059 637.38 90.1205 76.4437 107.52 -1207.94 ENERGY: 2508300 6394.0242 12370.5507 5018.7584 245.5996 -113463.1727 1121.5830 1.2772 0.0000 35225.6473 -53085.7323 308.6252 -88311.3796 -52900.3148 309.8920 -12029.3104 290.3739 455535.5897 -9.5365 -9.2377 SMD 2508400 -18.7339 -5.84248 -19.5438 0 0 -56.3477 PRESSURE: 2508400 -12089.3 429.742 -76.3985 429.742 -12500.3 -244.681 -61.7288 -237.074 -13423.2 GPRESSURE: 2508400 463.364 299.127 -222.841 135.503 91.4667 -153.714 -158.171 -214.387 -1144.98 PRESSAVG: 2508400 584.685 24.2297 12.9656 24.2297 403.019 142.533 41.6162 141.44 -1033.69 GPRESSAVG: 2508400 586.382 23.6534 15.5117 28.1193 401.707 140.111 40.1635 142.236 -1045.38 ENERGY: 2508400 6330.4883 12359.4781 5027.3462 253.2872 -113427.1113 974.8286 1.7248 0.0000 35284.1927 -53195.7653 309.1382 -88479.9581 -53005.0013 309.1071 -12670.9035 -196.7170 455808.2369 -15.3289 -19.0979 SMD 2508500 -18.071 -5.97815 -19.0198 0 0 -238.716 PRESSURE: 2508500 -11717 229.624 111.394 229.624 -11920.1 215.505 121.224 225.251 -13471.1 GPRESSURE: 2508500 650.024 262.584 101.153 -31.414 577.447 198.072 -13.1949 53.5972 -1294.74 PRESSAVG: 2508500 551.105 81.9688 31.7947 81.9688 503.253 -8.38182 42.6538 -2.25583 -1065.56 GPRESSAVG: 2508500 536.392 76.3559 34.0523 72.2231 499.814 -0.691725 45.8128 -3.68867 -1056.17 ENERGY: 2508500 6409.4111 12394.0624 5017.3921 249.4047 -113539.0262 1080.9821 1.5032 0.0000 35182.7518 -53203.5188 308.2494 -88386.2706 -53021.4404 309.2565 -12369.3687 -22.4232 456338.4733 -3.7323 -6.6550 SMD 2508600 -17.4479 -6.35892 -19.6261 0 0 -28.4386 PRESSURE: 2508600 -11328.6 -150.027 115.491 -150.027 -11346 -73.009 130.064 -59.8263 -13097.5 GPRESSURE: 2508600 958.345 82.1188 7.08925 -28.7922 713.113 -19.4539 -22.8429 -86.7375 -1000.94 PRESSAVG: 2508600 537.069 90.0311 89.7856 90.0311 503.335 3.70272 102.662 15.625 -1024.28 GPRESSAVG: 2508600 542.449 98.9834 87.7032 86.6464 496.474 0.0497323 95.7595 10.0723 -1026.27 ENERGY: 2508600 6352.8797 12339.6485 5019.8778 254.4761 -113549.6410 1276.1441 2.6211 0.0000 35139.6120 -53164.3818 307.8714 -88303.9937 -52982.6014 308.8544 -11924.0319 223.5070 455401.6764 5.3758 4.2164 SMD 2508700 -17.4085 -5.8761 -20.2825 0 -0 199.235 PRESSURE: 2508700 -11602.2 -44.4782 69.3652 -44.4782 -11975.9 253.023 74.9595 264.867 -13695.2 GPRESSURE: 2508700 349.334 11.6044 -33.0519 19.5804 -220.529 86.872 -131.804 274.454 -1841.14 PRESSAVG: 2508700 642.724 -42.6597 34.6628 -42.6597 443.571 57.1494 45.7861 72.8579 -1136.04 GPRESSAVG: 2508700 640.001 -50.7551 41.5518 -24.1304 443.891 51.1464 48.1861 76.7812 -1135.61 ENERGY: 2508700 6419.5355 12310.1285 5036.1867 249.2401 -113056.4356 866.2952 2.1859 0.0000 34945.8271 -53227.0364 306.1736 -88172.8635 -53042.3579 309.1003 -12424.4146 -570.7786 455973.0861 -16.5807 -17.2380 SMD 2508800 -18.0272 -5.73154 -20.3275 0 -0 214.509 PRESSURE: 2508800 -11611 48.2884 206.632 48.2884 -11982.6 35.4328 209.863 49.4476 -12494.2 GPRESSURE: 2508800 469.644 84.0729 183.12 25.5936 320.898 -163.707 270.997 -166.519 -801.715 PRESSAVG: 2508800 492.657 42.8022 76.938 42.8022 595.628 82.0993 78.94 94.2291 -1133.41 GPRESSAVG: 2508800 501.809 45.5843 74.2991 27.6638 613.144 89.2218 81.8101 96.9521 -1141.71 ENERGY: 2508800 6319.8769 12252.6702 4991.7586 246.7158 -113419.3325 1167.5991 2.7143 0.0000 35160.4444 -53277.5533 308.0539 -88437.9976 -53085.4636 308.6267 -12029.2819 -3.7244 455631.3578 -15.0411 -8.9207 SMD 2508900 -18.3233 -5.43693 -20.02 0 -0 107.337 PRESSURE: 2508900 -11503.2 372.195 51.9657 372.195 -11702.9 202.538 59.7495 213.935 -13017.5 GPRESSURE: 2508900 700.636 156.488 197.376 256.195 553.681 50.0774 86.3411 -53.8851 -998.374 PRESSAVG: 2508900 491.979 -16.2563 6.77349 -16.2563 608.282 -0.644316 12.1096 10.3219 -1166.18 GPRESSAVG: 2508900 488.462 -16.2215 3.51021 -19.7381 606.046 -3.53538 13.831 3.60337 -1155.59 ENERGY: 2508900 6392.2942 12218.9008 5006.1945 229.7339 -113642.5611 1327.2508 1.4608 0.0000 35166.0973 -53300.6289 308.1035 -88466.7262 -53114.6998 308.3565 -12074.5049 85.3147 455638.6293 -21.9736 -20.3617 SMD 2509000 -18.2725 -5.15857 -19.5642 0 0 -51.3438 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2509000 -12295.3 367.919 79.6255 367.919 -12202.6 308.811 94.3807 310.983 -13580.7 GPRESSURE: 2509000 76.9482 257.573 164.684 133.932 267.442 250.562 3.87986 332.265 -1276.46 PRESSAVG: 2509000 410.821 120.548 106.532 120.548 527.326 56.5398 116.208 61.4144 -1043.81 GPRESSAVG: 2509000 410.771 115.531 100.693 121.945 524.248 55.1668 118.515 66.4246 -1041.81 TIMING: 2509000 CPU: 28663.9, 0.0229089/step Wall: 28663.9, 0.0229089/step, 30.2271 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2509000 6429.9619 12280.2349 4998.2667 242.2991 -113455.8277 1074.6663 3.0306 0.0000 35099.7299 -53327.6383 307.5220 -88427.3682 -53139.5106 307.9776 -12692.8823 -310.6914 456057.9817 -35.2211 -35.5957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2509000 WRITING COORDINATES TO DCD FILE AT STEP 2509000 WRITING COORDINATES TO RESTART FILE AT STEP 2509000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2509000 FINISHED WRITING RESTART VELOCITIES SMD 2509100 -18.0747 -5.13698 -19.497 0 0 -75.0205 PRESSURE: 2509100 -11856.9 -26.4247 -104.523 -26.4247 -11624.6 210.772 -95.628 227.712 -12870.1 GPRESSURE: 2509100 830.8 -41.973 -110.296 -185.534 1126.96 149.303 -166.472 137.056 -726.899 PRESSAVG: 2509100 595.521 10.2581 54.383 10.2581 632.869 32.3633 65.788 40.2714 -1178.49 GPRESSAVG: 2509100 592.222 16.5508 62.3778 19.3607 631.21 38.3978 72.2352 37.1558 -1177.47 ENERGY: 2509100 6423.2900 12307.5080 5033.9098 233.1078 -114021.7844 1512.8229 2.6386 0.0000 35162.2163 -53346.2909 308.0695 -88508.5073 -53159.9828 308.6308 -12117.1760 410.2864 454714.4998 16.6325 15.3221 SMD 2509200 -18.1218 -5.67888 -19.6579 0 0 -19.4791 PRESSURE: 2509200 -12169.3 -56.9304 364.295 -56.9304 -12185.1 289.838 366.368 301.357 -13676.8 GPRESSURE: 2509200 472.435 -74.6819 157.145 -183.736 283.223 108.124 206.367 270.697 -1419.51 PRESSAVG: 2509200 631.897 -14.5223 120.22 -14.5223 399.092 60.0451 127.324 76.9105 -1097.9 GPRESSAVG: 2509200 632.604 -18.1275 116.339 -15.2295 390.105 49.3238 106.987 85.8328 -1099 ENERGY: 2509200 6375.7228 12142.7752 5051.0981 264.7089 -113499.5178 1125.3124 2.4597 0.0000 35167.6840 -53369.7569 308.1174 -88537.4409 -53179.8876 308.9004 -12677.0576 -221.2844 455428.8785 -22.3024 -25.4320 SMD 2509300 -18.3195 -6.1371 -19.7077 0 0 -2.53487 PRESSURE: 2509300 -11826.9 360.905 -55.689 360.905 -12172.5 249.8 -54.4668 262.986 -13549.4 GPRESSURE: 2509300 234.122 -1.80816 -55.6693 27.5213 -43.9515 244.719 -88.1598 187.625 -1446.91 PRESSAVG: 2509300 681.422 26.1746 -11.8588 26.1746 441.608 125.99 -10.9103 136.929 -1139.86 GPRESSAVG: 2509300 668.666 23.4676 -12.2201 21.135 443.08 125.168 -13.9524 124.317 -1142.17 ENERGY: 2509300 6370.9853 12362.3461 4972.6685 273.0241 -113443.9479 985.5646 1.7895 0.0000 35159.7225 -53317.8472 308.0476 -88477.5697 -53135.1273 309.0572 -12516.2585 -418.9133 454758.0019 -5.6106 -10.1400 SMD 2509400 -18.4142 -5.80724 -19.7407 0 -0 8.59486 PRESSURE: 2509400 -11139.5 -34.8181 50.1696 -34.8181 -11938.1 -120.063 46.5195 -106.072 -13227.3 GPRESSURE: 2509400 644.016 -164.207 91.1423 -164.231 56.8518 -75.6022 -164.919 -179.616 -935.585 PRESSAVG: 2509400 616.66 46.7981 106.982 46.7981 460.646 104.795 104.955 121.226 -996.498 GPRESSAVG: 2509400 619.333 50.0467 108.789 42.4456 466.503 116.392 122.899 122.738 -1003.01 ENERGY: 2509400 6328.1543 12261.4560 5005.7803 248.2676 -113529.3601 1104.4340 1.4935 0.0000 35243.5918 -53336.1826 308.7824 -88579.7744 -53146.4236 308.7064 -12101.6473 -78.2388 454725.4423 26.9361 27.6088 SMD 2509500 -18.5341 -5.26181 -19.4182 0 0 -103.817 PRESSURE: 2509500 -11312.1 38.4757 99.7976 38.4757 -11600.8 461.096 118.252 462.871 -12853.5 GPRESSURE: 2509500 475.239 -127.361 51.2526 -5.18665 103.142 122.437 42.7706 79.5982 -966.377 PRESSAVG: 2509500 688.917 15.7904 69.3917 15.7904 407.831 112.268 74.0381 123.513 -1089.86 GPRESSAVG: 2509500 697.275 25.4594 71.5599 19.8717 403.691 109.399 70.8348 122.69 -1087.97 ENERGY: 2509500 6350.2598 12181.1440 5008.7677 241.1046 -113241.6386 961.8587 1.8760 0.0000 34997.4446 -53499.1834 306.6258 -88496.6280 -53311.0036 307.9385 -11922.1417 -129.3320 455237.1644 2.2953 4.3324 SMD 2509600 -18.3125 -5.63564 -19.7002 0 0 -6.18325 PRESSURE: 2509600 -10826 442.576 176.056 442.576 -10899.7 185.939 166.794 201.608 -12474.5 GPRESSURE: 2509600 930.764 -60.7424 -12.053 230.208 971.676 54.5744 -39.8361 133.723 -821.029 PRESSAVG: 2509600 598.316 -65.1776 76.7402 -65.1776 369.224 73.9014 72.9984 93.9285 -961.378 GPRESSAVG: 2509600 603.924 -66.221 71.8928 -68.7895 370.792 79.966 76.5186 92.0248 -954.509 ENERGY: 2509600 6346.8223 12288.6540 4988.1900 237.4467 -113527.1709 1245.7199 1.1914 0.0000 35024.4885 -53394.6581 306.8628 -88419.1466 -53207.3874 307.5491 -11400.0474 360.4704 454915.6806 2.0539 6.7355 SMD 2509700 -18.4172 -6.06306 -19.9374 0 -0 75.8682 PRESSURE: 2509700 -11768.8 -119.991 8.73851 -119.991 -12445 9.68654 10.1884 31.4053 -13007.9 GPRESSURE: 2509700 457.25 -253.165 11.2762 -121.075 82.0865 73.335 -116.189 -103.713 -1001.38 PRESSAVG: 2509700 572.643 -49.4651 -36.5934 -49.4651 380.74 51.728 -40.4852 66.3391 -982.758 GPRESSAVG: 2509700 578.761 -56.4262 -35.0497 -44.9157 392.005 55.4867 -51.9922 62.0749 -990.149 ENERGY: 2509700 6352.3593 12327.9318 4993.5038 233.0825 -113254.7276 1073.3176 2.0950 0.0000 34951.2579 -53321.1797 306.2212 -88272.4376 -53141.7256 308.3565 -12407.2084 -154.0145 455136.4996 -9.7917 -6.4608 SMD 2509800 -18.347 -6.18507 -20.4509 0 -0 253.902 PRESSURE: 2509800 -11782.5 46.8464 -42.2758 46.8464 -11785.5 189.033 -35.2767 212.244 -13386.6 GPRESSURE: 2509800 583.594 -120.727 112.291 140.779 620.442 47.2476 79.4864 58.294 -1339.14 PRESSAVG: 2509800 554.219 -64.1074 2.12954 -64.1074 398.995 84.1693 5.81129 107.02 -941.617 GPRESSAVG: 2509800 543.782 -61.6248 2.1815 -50.7791 402.03 80.6755 19.117 117.209 -935.53 ENERGY: 2509800 6347.3622 12303.9676 4945.3098 239.5618 -113596.6109 1297.4677 2.9424 0.0000 35252.8401 -53207.1593 308.8635 -88459.9994 -53022.0712 308.2331 -12318.1699 -45.0334 454238.1767 3.8656 3.4276 SMD 2509900 -18.4146 -5.88314 -20.0577 0 -0 116.962 PRESSURE: 2509900 -11943.9 -114.484 -142.562 -114.484 -12055.4 202.237 -130.117 221.644 -13025.8 GPRESSURE: 2509900 694.82 -105.463 -124.309 -46.2713 593.819 -1.8067 62.3804 -39.7636 -1029.16 PRESSAVG: 2509900 531.254 -107.135 62.6001 -107.135 546.263 65.9905 72.6433 88.428 -1095.83 GPRESSAVG: 2509900 533.405 -112.327 63.7374 -123.313 541.318 54.7303 66.224 94.4092 -1096.57 ENERGY: 2509900 6401.9182 12295.6922 4940.6166 229.7178 -113521.6797 1111.3451 2.9188 0.0000 35343.0733 -53196.3978 309.6540 -88539.4711 -53018.9092 309.2689 -12341.6772 86.4941 455316.2787 -6.1052 -7.2828 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2510000 -18.377 -5.45507 -19.9601 0 -0 82.7113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2510000 -11959.4 -102.513 -76.8106 -102.513 -12736.1 158.302 -75.6506 187.181 -13209 GPRESSURE: 2510000 389.662 70.9706 34.8712 -36.5444 253.166 -1.35469 6.86459 171.695 -983.401 PRESSAVG: 2510000 547.275 -100.485 14.0774 -100.485 476.148 20.3666 20.0074 42.8074 -1081.54 GPRESSAVG: 2510000 547.313 -90.2702 8.00856 -111.244 469.508 19.8247 19.4887 37.4916 -1081.74 TIMING: 2510000 CPU: 28686.7, 0.0228608/step Wall: 28686.7, 0.0228608/step, 30.1572 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510000 6473.3238 12319.4100 5006.0500 230.3335 -113501.0175 1099.2255 4.2900 0.0000 35213.0706 -53155.3142 308.5150 -88368.3847 -52969.9770 309.4133 -12634.8487 -113.5244 455382.6427 -19.3710 -21.6386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2510000 WRITING COORDINATES TO DCD FILE AT STEP 2510000 WRITING COORDINATES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART VELOCITIES SMD 2510100 -18.5161 -5.57859 -19.8925 0 -0 58.8733 PRESSURE: 2510100 -11528.3 22.2472 95.2281 22.2472 -12517.5 118.716 93.6319 142.59 -13477.2 GPRESSURE: 2510100 408.442 46.304 157.838 20.8229 310.79 151.186 191.047 -25.668 -1307.13 PRESSAVG: 2510100 655.222 -103.243 -5.64749 -103.243 475.752 118.378 -2.1622 144.658 -1068.69 GPRESSAVG: 2510100 650.771 -124.817 -0.670148 -81.1782 474.381 131.43 -7.46675 144.945 -1080.55 ENERGY: 2510100 6320.7374 12298.7286 4994.9149 244.8274 -113619.4499 1327.8797 2.5813 0.0000 35281.8188 -53147.9619 309.1174 -88429.7807 -52959.9780 309.2670 -12507.6601 -195.9649 456933.5198 20.7614 14.8658 SMD 2510200 -18.8209 -5.87856 -19.4513 0 0 -94.7282 PRESSURE: 2510200 -11126.2 -367.998 103.004 -367.998 -11429.5 542.751 133.685 546.888 -13193 GPRESSURE: 2510200 789.95 -378.844 2.14402 -301.906 751.155 266.127 123.299 272.667 -1228.7 PRESSAVG: 2510200 627.776 -137.941 -53.6429 -137.941 565.658 237.161 -48.1139 255.891 -1115.97 GPRESSAVG: 2510200 619.763 -120.066 -49.5051 -156.738 564.223 221.653 -45.4538 250.886 -1105.39 ENERGY: 2510200 6304.3847 12113.0611 5030.4858 262.9036 -113619.1198 1438.0432 2.4960 0.0000 35322.3730 -53145.3725 309.4727 -88467.7455 -52955.9327 309.1117 -11916.2567 104.1348 455815.4975 25.8225 26.1983 SMD 2510300 -18.561 -5.98592 -19.3702 0 0 -123.257 PRESSURE: 2510300 -10924.9 126.097 -82.9506 126.097 -11912.5 424.474 -71.2362 440.827 -13327.2 GPRESSURE: 2510300 739.438 171.343 -65.562 262.72 153.89 288.512 -201.922 262.848 -1474.62 PRESSAVG: 2510300 581.161 -103.538 13.4019 -103.538 484.204 155.552 26.9009 169.33 -1072.86 GPRESSAVG: 2510300 592.096 -100.7 12.68 -97.6527 476.363 164.167 29.8728 174.004 -1068.7 ENERGY: 2510300 6382.7196 12242.4781 5053.0124 263.0771 -113407.4412 1172.3954 2.3069 0.0000 35231.6489 -53059.8028 308.6778 -88291.4517 -52874.0714 309.1495 -12054.8890 -193.7623 457026.8538 -2.4988 -0.0788 SMD 2510400 -18.2686 -5.44728 -19.3472 0 0 -131.602 PRESSURE: 2510400 -10428.2 -152.149 -211.645 -152.149 -11168.9 189.748 -207.828 201.989 -12480 GPRESSURE: 2510400 1268.22 -92.141 -207.436 -118.224 967.938 105.401 -32.3809 270.616 -532.846 PRESSAVG: 2510400 594.267 -88.6713 4.41509 -88.6713 512.907 144.084 11.6434 156.493 -1137.43 GPRESSAVG: 2510400 591.914 -102.022 5.02717 -85.5743 523.884 153.344 16.5211 155.553 -1140.82 ENERGY: 2510400 6269.9988 12244.4945 5071.6926 251.7963 -113493.3047 1450.8766 1.3910 0.0000 35161.1447 -53041.9101 308.0601 -88203.0549 -52852.3770 308.9566 -11359.0565 567.7708 455669.5880 -10.0856 -8.3416 SMD 2510500 -18.0218 -4.74743 -19.7294 0 -0 0.846775 PRESSURE: 2510500 -12221.2 -31.0246 -153.776 -31.0246 -12062.9 239.104 -145.309 231.237 -12400.5 GPRESSURE: 2510500 252.706 50.4341 -39.5274 -41.8147 394.979 152.967 -7.83477 111.613 -551.264 PRESSAVG: 2510500 600.399 -21.4029 23.0193 -21.4029 342.637 196.94 24.4377 202.598 -1031.84 GPRESSAVG: 2510500 604.495 -12.9159 22.1113 -21.6735 348.489 178.941 17.0161 208.47 -1036.42 ENERGY: 2510500 6247.6015 12216.8936 5047.7724 247.2870 -113433.2255 1143.7000 0.9224 0.0000 35355.7092 -53173.3394 309.7647 -88529.0486 -52985.5257 308.1506 -12228.1850 32.1402 455248.5501 -29.6007 -27.8134 SMD 2510600 -17.9898 -5.28655 -20.2299 0 -0 174.35 PRESSURE: 2510600 -11636.5 197.237 -21.3882 197.237 -12140.1 547.088 -32.4661 549.801 -13044.3 GPRESSURE: 2510600 850.753 -30.0498 192.438 156.229 566.592 224.362 305.494 140.934 -1025.07 PRESSAVG: 2510600 628.015 43.8999 31.27 43.8999 459.449 249.213 24.6313 249.561 -1036.7 GPRESSAVG: 2510600 623.785 37.6031 32.6715 51.1195 460.177 260.591 28.8421 233.777 -1032.58 ENERGY: 2510600 6335.0107 12213.5342 4996.8124 262.8439 -113541.7516 1353.0995 0.8732 0.0000 35290.4879 -53089.0898 309.1933 -88379.5777 -52909.2149 308.9911 -12273.6385 130.7575 455465.1990 16.9218 17.1264 SMD 2510700 -18.593 -5.79575 -19.5223 0 0 -71.8162 PRESSURE: 2510700 -12009.8 171.587 12.4537 171.587 -12594.8 130.421 11.6774 136.038 -13084.9 GPRESSURE: 2510700 361.345 -63.0971 52.0038 79.3893 59.9276 -117.282 10.8133 -323.591 -975.949 PRESSAVG: 2510700 542.591 45.3045 52.6497 45.3045 370.907 200.841 44.4555 205.241 -961.334 GPRESSAVG: 2510700 537.443 55.4478 52.8176 32.3748 363.863 209.85 49.3232 203.412 -961.754 ENERGY: 2510700 6409.3709 12349.2758 5029.7534 238.0715 -113231.8488 1000.9488 0.5482 0.0000 35099.1601 -53104.7202 307.5170 -88203.8802 -52919.3670 308.7128 -12563.1772 -184.8921 455973.5736 -15.9454 -20.1492 SMD 2510800 -18.7086 -5.9372 -19.1407 0 0 -204.726 PRESSURE: 2510800 -12109.5 -80.4782 316.296 -80.4782 -11606.5 354.469 315.563 364.437 -13818 GPRESSURE: 2510800 189.891 32.9763 225.676 -36.3066 580.986 235.794 260.086 85.7983 -1406.55 PRESSAVG: 2510800 476.641 59.748 64.9487 59.748 589.572 148.965 83.929 147.65 -1007.18 GPRESSAVG: 2510800 486.719 51.4332 54.5461 71.1922 589.54 142.989 75.9386 165.908 -1004.28 ENERGY: 2510800 6357.6833 12327.6435 5046.8800 245.1435 -113390.6583 1140.6990 1.7826 0.0000 35186.7228 -53084.1035 308.2842 -88270.8263 -52893.7831 308.1145 -12511.3165 -211.8898 456173.2150 19.6789 23.9942 SMD 2510900 -18.1697 -5.73892 -19.6844 0 0 -16.1825 PRESSURE: 2510900 -11825 -550.259 -85.5832 -550.259 -11705 346.568 -86.7361 350.168 -13126 GPRESSURE: 2510900 357.931 -270.904 -35.0667 -432.79 530.739 8.29363 -169.617 147.716 -1030.38 PRESSAVG: 2510900 473.122 -31.6526 -31.9409 -31.6526 581.947 187.93 -34.5953 196.996 -1106.38 GPRESSAVG: 2510900 468.852 -25.1815 -25.1061 -30.5596 584.806 187.654 -34.8272 189.528 -1105.52 ENERGY: 2510900 6287.7234 12328.6122 5066.0623 258.6813 -113474.0223 1223.5466 2.3989 0.0000 35259.0345 -53047.9630 308.9177 -88306.9975 -52868.9304 309.5260 -12218.6726 -47.2367 456263.9049 -17.1052 -17.2883 SMD 2511000 -18.1853 -5.53164 -20.0212 0 -0 100.455 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2511000 -11200.8 -59.48 80.4139 -59.48 -11304.3 634.935 81.5522 641.07 -12650.7 GPRESSURE: 2511000 851.513 -57.0497 15.4805 -24.7605 977.805 317.865 146.872 399.599 -414.986 PRESSAVG: 2511000 491.41 7.70031 -10.8604 7.70031 528.355 157.306 -14.4968 158.559 -1079.33 GPRESSAVG: 2511000 498.649 4.47874 -5.73374 14.1704 523.758 148.024 -26.9896 155.222 -1083.94 TIMING: 2511000 CPU: 28709.6, 0.0228349/step Wall: 28709.6, 0.0228349/step, 30.1167 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2511000 6260.4786 12248.7412 5003.2176 272.8654 -113760.2983 1534.0093 2.3966 0.0000 35289.3500 -53149.2396 309.1833 -88438.5896 -52964.2318 309.6552 -11718.6160 471.4441 456487.7805 -19.8556 -20.5106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2511000 WRITING COORDINATES TO DCD FILE AT STEP 2511000 WRITING COORDINATES TO RESTART FILE AT STEP 2511000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2511000 FINISHED WRITING RESTART VELOCITIES SMD 2511100 -18.1084 -5.44235 -19.7349 0 -0 0.645048 PRESSURE: 2511100 -12022.5 79.1505 185.788 79.1505 -12239.5 122.667 192.038 129.07 -13604.8 GPRESSURE: 2511100 166.131 69.8126 101.749 192.641 268.67 -180.063 174.729 -57.0789 -1476.78 PRESSAVG: 2511100 534.167 54.0826 41.1311 54.0826 576.011 87.3766 46.1027 93.5655 -1107.53 GPRESSAVG: 2511100 528.812 55.4658 41.8006 40.1724 576.394 93.8863 64.4629 93.4159 -1104.57 ENERGY: 2511100 6316.6660 12188.9771 5022.0330 235.2152 -113428.9677 1227.6706 2.0801 0.0000 35146.1156 -53290.2102 307.9284 -88436.3258 -53103.0349 308.0552 -12622.2617 -347.3277 457462.7423 0.8838 0.2107 SMD 2511200 -17.9485 -5.64827 -19.5307 0 0 -70.6298 PRESSURE: 2511200 -11635.3 -85.2919 -231.133 -85.2919 -11634.1 -14.4575 -226.444 -8.64543 -13347.8 GPRESSURE: 2511200 569.108 -51.3266 -289.045 -66.5872 889.376 173.9 -116.844 -19.5521 -1082.14 PRESSAVG: 2511200 462.679 61.7035 11.0244 61.7035 627.638 -54.3875 17.5925 -50.798 -1129.01 GPRESSAVG: 2511200 461.792 65.1111 12.2288 55.9855 637.748 -54.1104 8.20179 -46.1059 -1133.59 ENERGY: 2511200 6375.3261 12296.0675 5045.5795 235.8005 -113716.0626 1416.1486 1.1759 0.0000 35170.6711 -53175.2934 308.1435 -88345.9645 -52990.4045 308.6304 -12205.7579 125.4475 455648.1245 -12.8966 -11.3502 LDB: ============= START OF LOAD BALANCING ============== 28721.8 LDB: ============== END OF LOAD BALANCING =============== 28721.8 SMD 2511300 -18.3081 -5.97564 -19.392 0 0 -119.16 PRESSURE: 2511300 -11510.1 83.8771 112.508 83.8771 -11659.1 -356.573 111.595 -350.029 -13372.8 GPRESSURE: 2511300 844.028 2.19672 -85.5572 29.8666 786.535 -5.83256 7.60674 -159.946 -1134.41 PRESSAVG: 2511300 478.942 115.452 3.17952 115.452 717.916 -93.8464 5.40086 -87.7911 -1276.52 GPRESSAVG: 2511300 471.155 116.996 0.628578 113.316 703.404 -82.1306 7.95204 -87.3748 -1262.73 ENERGY: 2511300 6384.3971 12197.9706 5054.0882 251.6849 -113583.7665 1317.5970 0.8639 0.0000 35084.2752 -53292.8896 307.3866 -88377.1648 -53108.6173 308.5653 -12180.6541 165.3833 455986.8767 -26.5552 -29.3914 LDB: ============= START OF LOAD BALANCING ============== 28724 LDB: TIME 28724 LOAD: AVG 1.51005 MAX 1.54475 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22701 LDB: TIME 28724 LOAD: AVG 1.51005 MAX 1.54475 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22701 LDB: ============== END OF LOAD BALANCING =============== 28724 SMD 2511400 -18.2538 -6.01782 -19.5889 0 0 -51.1085 PRESSURE: 2511400 -11624.6 347.627 52.1985 347.627 -11567.8 -4.81661 49.4849 3.47567 -13338.4 GPRESSURE: 2511400 723.33 90.0774 -62.9611 54.2607 798.962 -17.2597 -14.4288 240.988 -1223.71 PRESSAVG: 2511400 549.032 167.385 35.7013 167.385 613.654 -37.7496 30.6845 -30.2053 -1215.09 GPRESSAVG: 2511400 557.928 160.102 34.8617 170.573 613.353 -49.9335 29.2131 -26.7647 -1227.3 ENERGY: 2511400 6290.5901 12265.1930 4975.4407 250.6018 -113857.1973 1302.9522 1.4866 0.0000 35412.1106 -53358.8222 310.2589 -88770.9328 -53162.2945 309.4402 -12176.9459 99.5280 455891.3615 -17.4666 -18.6729 SMD 2511500 -18.181 -5.50501 -19.9403 0 -0 70.6276 PRESSURE: 2511500 -11672.8 474.065 209.582 474.065 -11873.5 74.2786 209.118 87.845 -13083 GPRESSURE: 2511500 565.976 172.709 32.0086 230.959 547.92 157.914 51.7663 108.248 -1005.26 PRESSAVG: 2511500 557.094 116.239 -8.26634 116.239 648.945 53.0456 -10.2276 65.7717 -1128.1 GPRESSAVG: 2511500 562.921 117.28 -3.34558 122.783 651.826 53.0931 -4.53286 63.4373 -1131.46 ENERGY: 2511500 6330.5268 12275.6387 5059.4634 242.2504 -113943.1535 1466.7035 1.7226 0.0000 35185.5879 -53381.2602 308.2742 -88566.8482 -53189.4270 308.6333 -12209.7537 36.2112 456425.9096 25.9783 27.7636 SMD 2511600 -18.6801 -5.53234 -19.9936 0 -0 88.8022 PRESSURE: 2511600 -11419.1 322.707 -111.695 322.707 -11719.7 404.91 -91.7965 400.444 -12894.3 GPRESSURE: 2511600 467.663 223.625 48.6705 87.3477 351.312 241.214 -204.923 329.478 -1045.85 PRESSAVG: 2511600 479.22 104.378 -25.189 104.378 743.393 -37.139 -22.8113 -23.9177 -1229.83 GPRESSAVG: 2511600 467.735 90.7265 -32.8552 102.154 749.132 -38.9164 -11.6756 -27.5616 -1229.38 ENERGY: 2511600 6303.5335 12278.1950 4997.8488 257.3099 -113825.0535 1437.9213 1.2058 0.0000 35125.6931 -53423.3462 307.7495 -88549.0393 -53242.0037 307.9542 -12011.0226 -75.6261 456000.0337 -2.4063 -4.1718 SMD 2511700 -18.3243 -5.76101 -19.9784 0 -0 83.1492 PRESSURE: 2511700 -11270.7 390.692 -345.967 390.692 -10778.7 192.638 -346.549 194.787 -12247.8 GPRESSURE: 2511700 1018.56 265.697 21.8958 378.827 1278.35 27.1991 -205.666 71.9497 -514.758 PRESSAVG: 2511700 559.866 128.827 -114.677 128.827 650.981 -5.81567 -113.14 -2.21865 -1229.89 GPRESSAVG: 2511700 565.191 140.2 -110.102 135.51 649.442 -10.2887 -128.769 -4.99455 -1233.78 ENERGY: 2511700 6367.8414 12143.7445 5043.1409 239.6526 -113928.7683 1493.1326 1.3698 0.0000 35228.5327 -53411.3540 308.6505 -88639.8866 -53229.1295 307.8361 -11432.3895 594.0499 455078.0668 -6.3488 -6.3811 SMD 2511800 -18.1051 -5.72002 -20.093 0 -0 122.643 PRESSURE: 2511800 -11971.8 21.4972 -204.685 21.4972 -12384.4 -100.222 -200.468 -96.478 -13284.9 GPRESSURE: 2511800 135.725 7.14048 152.959 -63.5657 -85.533 -359.606 102.426 24.43 -1384.73 PRESSAVG: 2511800 444.057 131.778 41.3477 131.778 582.436 69.3003 42.3486 74.027 -1075.21 GPRESSAVG: 2511800 447.578 137.297 46.2507 131.914 587.149 72.7283 47.6082 79.0466 -1071.89 ENERGY: 2511800 6338.1091 12244.3718 5066.0868 260.4078 -113737.0083 1236.9994 1.5095 0.0000 35106.2354 -53483.2884 307.5790 -88589.5238 -53296.6688 308.2260 -12547.0400 -444.8461 455081.3771 -16.2406 -12.3874 SMD 2511900 -18.5088 -6.04119 -19.6671 0 0 -25.6776 PRESSURE: 2511900 -11793.9 -266.139 -142.532 -266.139 -11957.7 62.9713 -140.878 66.0868 -13465 GPRESSURE: 2511900 506.825 -411.573 -151.455 -163.563 294.642 -18.9572 -43.0424 105.042 -1374.79 PRESSAVG: 2511900 580.324 20.0304 -14.1474 20.0304 603.17 -3.94741 -12.4752 0.12668 -1179.31 GPRESSAVG: 2511900 580.894 12.723 -16.2602 20.1247 606.673 -1.86175 -33.8642 6.89876 -1172.29 ENERGY: 2511900 6406.9814 12269.5201 5044.3455 240.4336 -113604.4063 1311.1296 0.4226 0.0000 34877.1061 -53454.4675 305.5715 -88331.5735 -53276.7241 308.4686 -12405.5308 -191.1077 455023.5699 1.3941 5.0924 SMD 2512000 -18.5903 -6.01758 -19.814 0 -0 25.0133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2512000 -11687.2 101.832 49.2381 101.832 -12058.9 90.0785 42.1632 82.751 -13015.5 GPRESSURE: 2512000 924.595 -12.2066 61.9348 -40.5349 780.324 67.7892 154.006 32.8967 -670.422 PRESSAVG: 2512000 582.111 11.0212 -83.3217 11.0212 614.16 27.8832 -86.7385 25.7942 -1115.49 GPRESSAVG: 2512000 581.483 19.6252 -90.1255 7.58764 608.222 22.6856 -65.6409 13.0732 -1110.84 TIMING: 2512000 CPU: 28732.5, 0.0228921/step Wall: 28732.5, 0.0228921/step, 30.1858 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2512000 6409.2288 12208.0907 5033.2760 274.5399 -114010.1346 1608.5671 1.1236 0.0000 35013.0786 -53462.2299 306.7628 -88475.3085 -53276.6220 308.0047 -12253.8505 344.8321 453998.4711 26.9281 26.2875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2512000 WRITING COORDINATES TO DCD FILE AT STEP 2512000 WRITING COORDINATES TO RESTART FILE AT STEP 2512000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2512000 FINISHED WRITING RESTART VELOCITIES SMD 2512100 -18.1904 -5.88298 -19.9757 0 -0 80.852 PRESSURE: 2512100 -12341.1 145.454 -14.4419 145.454 -12029.6 -162.894 -20.8761 -155.883 -13543.8 GPRESSURE: 2512100 273.418 1.91771 -58.2202 6.38662 390.565 -207.942 -76.6577 -46.1167 -1422.13 PRESSAVG: 2512100 491.038 -73.2941 -53.8318 -73.2941 697.763 39.7203 -58.8193 42.3376 -1024.31 GPRESSAVG: 2512100 496.405 -78.6329 -55.2961 -72.9689 699.61 46.0298 -54.3321 39.7347 -1032.48 ENERGY: 2512100 6375.2250 12220.1857 5027.5008 250.8611 -113555.8785 1190.7620 1.3703 0.0000 35050.9970 -53438.9765 307.0950 -88489.9734 -53253.4876 307.7967 -12638.1381 -252.7162 454642.7783 54.8295 54.5115 SMD 2512200 -18.4727 -6.04982 -19.7625 0 -0 6.44006 PRESSURE: 2512200 -11647.7 -314.866 249.418 -314.866 -11639.2 -163.882 253.032 -173.398 -12792.9 GPRESSURE: 2512200 937.182 -142.593 243.454 -189.191 738.155 -171.452 169.512 -20.7678 -954.388 PRESSAVG: 2512200 473.081 -41.3295 -71.0017 -41.3295 580.008 -18.1351 -75.5741 -20.8295 -1037.55 GPRESSAVG: 2512200 468.984 -42.2744 -66.4763 -29.5082 569.152 -14.0556 -86.3328 -17.5227 -1038.76 ENERGY: 2512200 6377.8734 12206.8148 5034.5069 255.4591 -113486.2478 1365.3664 1.3022 0.0000 34882.7229 -53362.2023 305.6207 -88244.9251 -53182.7552 307.3461 -12026.5861 240.3163 454759.8642 5.1791 -0.2068 SMD 2512300 -18.829 -5.93934 -19.9796 0 -0 81.4831 PRESSURE: 2512300 -11920.1 47.3923 64.6734 47.3923 -11853.9 -44.5183 62.2975 -53.171 -13651.4 GPRESSURE: 2512300 308.531 -3.66128 192.683 38.0348 214.865 -103.793 1.6717 -113.673 -1356.07 PRESSAVG: 2512300 447.571 -53.7773 -41.53 -53.7773 569.186 35.6475 -39.9127 27.5275 -976.273 GPRESSAVG: 2512300 442.21 -46.6206 -41.868 -67.9585 570.51 21.1672 -36.3845 28.2507 -980.702 ENERGY: 2512300 6418.5425 12310.1114 5056.1262 248.9521 -113521.8688 1104.1041 0.5589 0.0000 35090.1200 -53293.3537 307.4378 -88383.4737 -53111.3102 308.1001 -12475.1422 -277.5573 455733.8845 13.4947 10.6726 SMD 2512400 -18.6675 -6.01 -19.9514 0 -0 71.3515 PRESSURE: 2512400 -12153 -514.078 47.8994 -514.078 -11961.7 -241.173 56.3778 -248.878 -13189.9 GPRESSURE: 2512400 -108.698 -256.744 25.1448 -241.103 247.691 -162.502 47.8286 53.4837 -1270.43 PRESSAVG: 2512400 409.927 -89.4235 -49.5612 -89.4235 557.178 -37.1767 -35.275 -52.6228 -1009.19 GPRESSAVG: 2512400 411.08 -103.556 -43.9266 -90.2544 563.118 -36.1999 -27.841 -48.8052 -1006.94 ENERGY: 2512400 6269.4178 12190.5009 5102.4222 249.2989 -113255.6024 887.1617 0.8560 0.0000 35172.4120 -53383.5327 308.1588 -88555.9448 -53196.3802 308.2116 -12434.8609 -377.1457 456627.1426 -14.0274 -10.9144 SMD 2512500 -18.0261 -5.87025 -19.48 0 0 -92.7385 PRESSURE: 2512500 -11808.5 -77.7691 -15.6361 -77.7691 -11406.9 -49.3065 1.07553 -49.3431 -12635.1 GPRESSURE: 2512500 353.038 -102.155 -149.751 53.3348 506.144 155.656 -38.5748 32.0832 -777.419 PRESSAVG: 2512500 382.934 -36.2829 -99.1447 -36.2829 535.647 3.3753 -88.4077 0.135627 -908.868 GPRESSAVG: 2512500 381.991 -33.0751 -99.3809 -30.6378 527.077 9.56658 -92.2523 7.47059 -911.088 ENERGY: 2512500 6346.6940 12377.9367 4966.3603 239.9584 -113163.7868 1016.3695 1.3563 0.0000 34974.5899 -53240.5217 306.4256 -88215.1116 -53057.5448 307.6188 -11950.1364 27.2543 457413.2364 3.2376 -0.6733 SMD 2512600 -18.1131 -5.38616 -19.2566 0 0 -170.711 PRESSURE: 2512600 -12362.5 -80.0406 -222.991 -80.0406 -11905.1 -39.4764 -210.142 -44.0094 -13321.7 GPRESSURE: 2512600 227.752 -146.399 -167.142 -52.5276 357.514 -76.2118 -54.7716 -62.188 -1145.27 PRESSAVG: 2512600 333.168 -62.2784 28.67 -62.2784 640.057 -32.6312 45.4912 -33.4123 -1072.24 GPRESSAVG: 2512600 338.854 -62.6809 24.1917 -64.4505 654.785 -29.4281 32.0604 -47.0152 -1069.97 ENERGY: 2512600 6408.5391 12237.9985 5015.6205 241.6265 -113865.4759 1329.4402 1.9217 0.0000 35442.6160 -53187.7135 310.5262 -88630.3295 -52998.6717 308.2867 -12529.7536 -186.6671 456042.4566 -33.0049 -25.4444 SMD 2512700 -18.3496 -5.77289 -19.6205 0 0 -44.6441 PRESSURE: 2512700 -11917.2 -240.076 126.871 -240.076 -11716 -187.397 123.798 -190.24 -13699.8 GPRESSURE: 2512700 456.652 -334.487 31.6036 -266.182 412.158 -189.068 61.6871 -37.4791 -1484.05 PRESSAVG: 2512700 502.928 -149.077 -54.9621 -149.077 583.219 4.51207 -50.1635 4.13297 -1039.59 GPRESSAVG: 2512700 502.926 -149.38 -56.824 -156.096 585.078 2.78116 -42.7353 4.08035 -1038.28 ENERGY: 2512700 6311.7900 12247.4315 5050.1471 241.3884 -113502.6741 1183.5384 1.2081 0.0000 35248.0865 -53219.0841 308.8218 -88467.1706 -53028.5771 309.5360 -12444.3146 -205.0816 455604.0039 15.5184 16.5758 SMD 2512800 -18.7537 -6.21964 -20.3199 0 -0 197.992 PRESSURE: 2512800 -11663.4 -6.40946 -175.546 -6.40946 -11748.5 -31.9622 -189.288 -29.6135 -12891.6 GPRESSURE: 2512800 754.173 -8.61999 -123.09 85.767 708.426 173.995 -63.7945 82.7148 -720.841 PRESSAVG: 2512800 484.627 -115.135 35.0542 -115.135 633.641 8.23856 26.2228 5.64776 -1096.19 GPRESSAVG: 2512800 474.269 -113.277 38.4794 -111.527 630.61 5.25488 26.6304 4.05628 -1098.25 ENERGY: 2512800 6396.0896 12269.4015 5039.2573 257.2703 -113530.5394 1227.5185 1.3638 0.0000 35094.0777 -53245.5609 307.4725 -88339.6385 -53066.5127 309.3707 -12101.1373 247.2525 454322.5950 7.3610 2.2081 SMD 2512900 -18.9261 -6.23127 -20.49 0 -0 256.722 PRESSURE: 2512900 -12384.2 -122.683 -201.536 -122.683 -12478.4 -317.973 -214.735 -308.02 -14030.7 GPRESSURE: 2512900 50.6033 -173.613 -244.408 -112.024 -50.2709 -96.9749 -112.929 -127.685 -2015.56 PRESSAVG: 2512900 541.19 -71.5379 -1.2065 -71.5379 530.365 113.035 -12.991 120.559 -1041.21 GPRESSAVG: 2512900 541.8 -76.3558 -2.5277 -58.1572 530.093 116.14 -7.28019 123.135 -1042.72 ENERGY: 2512900 6459.5527 12162.1753 5028.4790 225.8785 -113330.6907 931.1592 0.6445 0.0000 35153.7428 -53369.0587 307.9952 -88522.8015 -53181.2376 307.6857 -12964.4506 -671.7413 456182.4330 10.1142 9.7255 SMD 2513000 -18.9316 -6.59956 -20.2848 0 -0 185.097 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2513000 -11348.7 -12.9707 107.064 -12.9707 -11461.4 107.474 97.4933 120.264 -12766.2 GPRESSURE: 2513000 514.295 -110.19 72.0619 -158.964 729.839 79.2678 -145.253 -73.3666 -798.376 PRESSAVG: 2513000 525.997 -4.61068 6.86763 -4.61068 592.625 -19.3062 -5.76469 -6.47915 -1108.59 GPRESSAVG: 2513000 529.943 1.14385 5.16587 -9.07859 589.166 -36.0352 -7.69754 -0.366864 -1110.67 TIMING: 2513000 CPU: 28755.4, 0.0228886/step Wall: 28755.4, 0.0228886/step, 30.1748 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2513000 6345.3578 12160.7898 5096.6643 239.8915 -113507.4530 1334.5349 0.8979 0.0000 35093.1965 -53236.1203 307.4648 -88329.3169 -53056.7165 308.3012 -11858.8022 148.5856 454923.9041 3.3446 2.8122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2513000 WRITING COORDINATES TO DCD FILE AT STEP 2513000 WRITING COORDINATES TO RESTART FILE AT STEP 2513000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2513000 FINISHED WRITING RESTART VELOCITIES SMD 2513100 -18.6093 -6.47141 -20.4472 0 -0 241.168 PRESSURE: 2513100 -11671.6 -27.8492 375.145 -27.8492 -12171.5 -207.764 358.499 -210.872 -13158.9 GPRESSURE: 2513100 417.283 -182.958 139.726 137.717 247.737 13.616 190.228 146.731 -1086.84 PRESSAVG: 2513100 606.457 -91.0257 -38.7713 -91.0257 475.16 68.294 -53.1553 72.4327 -1086.31 GPRESSAVG: 2513100 602.559 -92.0939 -42.4889 -109.261 478.523 82.3585 -53.9505 73.4682 -1078.75 ENERGY: 2513100 6333.3662 12257.8382 5085.7973 242.6021 -113328.7032 1045.8553 0.7641 0.0000 35149.8858 -53212.5942 307.9614 -88362.4800 -53024.2802 309.0632 -12334.0069 -140.6080 455037.2511 -1.5636 0.7761 SMD 2513200 -18.4596 -6.38729 -20.1568 0 -0 139.945 PRESSURE: 2513200 -11830.1 10.1193 -144.585 10.1193 -11510.9 -355.687 -150.782 -362.23 -12906.7 GPRESSURE: 2513200 494.125 67.8477 -286.715 223.883 621.112 -201.561 -226.571 -345.837 -761.524 PRESSAVG: 2513200 471.881 50.01 -50.9003 50.01 513.886 -76.622 -60.8989 -81.97 -991.986 GPRESSAVG: 2513200 480.682 53.4879 -51.3941 57.7787 505.923 -67.7132 -68.6605 -86.8372 -994.586 ENERGY: 2513200 6319.5894 12265.8821 4964.6615 263.7585 -113519.2211 1276.2804 1.3477 0.0000 35236.9940 -53190.7076 308.7246 -88427.7016 -53000.5786 308.9695 -12082.5675 117.9045 455149.2804 -2.0733 -2.6601 SMD 2513300 -18.1697 -5.86392 -19.8486 0 -0 32.5179 PRESSURE: 2513300 -12200.4 77.1904 -281.58 77.1904 -11610.4 184.01 -287.605 175.783 -12874.4 GPRESSURE: 2513300 204.823 -11.8185 -98.0443 -109.787 628.536 111.636 -146.736 154.14 -1021.89 PRESSAVG: 2513300 396.159 25.3137 -102.758 25.3137 579.204 2.86067 -108.754 -5.35627 -953.751 GPRESSAVG: 2513300 400.074 25.2425 -92.7479 34.2871 583.79 -1.3982 -94.6539 -5.01131 -949.576 ENERGY: 2513300 6345.0433 12277.7664 4924.3118 233.8580 -113553.3078 1267.3839 1.5566 0.0000 35203.1211 -53300.2668 308.4279 -88503.3878 -53117.8140 309.1952 -12228.3853 -62.8427 454815.1582 7.2040 11.4293 SMD 2513400 -18.2471 -5.75313 -19.6957 0 0 -20.933 PRESSURE: 2513400 -11878 156.358 35.8406 156.358 -11545.6 -167.752 34.8066 -188.636 -12858.4 GPRESSURE: 2513400 648.968 -16.1232 -57.2347 -120.499 996.033 -53.5405 95.2116 -37.9633 -600.453 PRESSAVG: 2513400 428.595 25.1146 15.3526 25.1146 492.831 -49.1391 12.401 -67.8639 -951.236 GPRESSAVG: 2513400 426.848 14.79 7.62483 20.9436 498.564 -55.7314 7.66931 -66.3282 -955.969 ENERGY: 2513400 6356.3570 12316.6505 4999.8524 236.2928 -113651.4030 1435.3811 1.7583 0.0000 34991.9121 -53313.1988 306.5774 -88305.1109 -53133.6889 308.2819 -12094.0180 348.1826 454293.7809 -9.9369 -10.1855 SMD 2513500 -18.457 -5.71443 -19.7377 0 0 -6.7211 PRESSURE: 2513500 -12386.3 207.473 3.69842 207.473 -12021.6 -50.6909 1.00252 -68.52 -12998.1 GPRESSURE: 2513500 238.942 63.4525 -97.3576 -27.3221 548.145 187.534 -95.1576 67.6971 -777.924 PRESSAVG: 2513500 274.917 25.0737 -24.8655 25.0737 570.258 36.5309 -24.8959 22.64 -859.553 GPRESSAVG: 2513500 268.516 31.1511 -24.7058 7.79291 567.892 46.431 -21.5949 23.0112 -850.353 ENERGY: 2513500 6354.7284 12315.3044 4987.1670 244.2945 -113280.8549 1073.3426 1.6560 0.0000 35077.2812 -53227.0808 307.3253 -88304.3620 -53042.6559 308.9043 -12468.6654 3.0545 455170.8885 -4.7925 -4.6485 SMD 2513600 -18.4024 -5.82982 -19.959 0 -0 69.8283 PRESSURE: 2513600 -12076.5 497.711 -160.212 497.711 -11898.4 25.4671 -167.606 21.9913 -12961.7 GPRESSURE: 2513600 522.681 207.078 -115.827 -58.7448 639.639 121.862 -182.39 77.7822 -899.61 PRESSAVG: 2513600 326.293 144.764 -62.0228 144.764 543.531 -3.27408 -65.9412 -12.9978 -768.052 GPRESSAVG: 2513600 319.272 149.939 -63.1983 148.805 547.826 -6.79898 -66.8771 -16.4404 -782.336 ENERGY: 2513600 6318.9035 12288.7150 5047.6110 239.1791 -113650.2149 1119.3248 0.6122 0.0000 35258.4066 -53377.4628 308.9122 -88635.8694 -53193.6448 309.3038 -12312.1681 87.5701 454067.1665 33.9241 28.2542 SMD 2513700 -18.2473 -5.39439 -20.0854 0 -0 113.38 PRESSURE: 2513700 -12279.8 691.003 -259.568 691.003 -12045 -51.4027 -262.592 -43.998 -12797.4 GPRESSURE: 2513700 477.429 181.218 -58.5425 428.167 612.757 -127.321 -113.501 -74.4301 -943.846 PRESSAVG: 2513700 336.627 99.6574 -65.7006 99.6574 610.495 11.5634 -71.1717 16.7009 -956.797 GPRESSAVG: 2513700 344.053 96.1559 -60.1885 115.401 610.224 -0.0101672 -82.1899 23.4769 -960.836 ENERGY: 2513700 6336.1865 12256.8155 4959.4740 250.3010 -113695.9674 1261.4979 0.7798 0.0000 35200.1257 -53430.7871 308.4016 -88630.9128 -53239.1460 308.4326 -12374.0830 48.7800 454873.1736 -3.2252 -2.1862 SMD 2513800 -18.362 -5.13066 -19.9267 0 -0 57.8979 PRESSURE: 2513800 -12259.6 258.741 -104.7 258.741 -11761.6 -118.921 -104.736 -113.122 -12979.4 GPRESSURE: 2513800 210.072 74.8608 117.934 -56.4082 642.398 -323.109 173.306 -262.39 -1165.14 PRESSAVG: 2513800 324.689 114.469 53.3245 114.469 526.468 -91.4561 60.884 -93.8585 -959.418 GPRESSAVG: 2513800 323.379 112.815 52.9891 111.16 520.697 -81.6368 62.0251 -98.0988 -956.023 ENERGY: 2513800 6276.3691 12226.1046 4944.2835 269.8300 -113270.4547 986.6811 0.3432 0.0000 35152.1983 -53414.6449 307.9817 -88566.8432 -53231.3093 307.9378 -12333.5478 -104.2231 456385.6583 -36.0866 -37.3155 SMD 2513900 -18.3671 -5.59732 -19.7566 0 0 -1.5332 PRESSURE: 2513900 -11228.2 45.2449 -307.014 45.2449 -10944.4 6.41983 -310.741 2.62405 -12420.5 GPRESSURE: 2513900 939.668 90.9697 10.7343 180.476 1166.76 174.731 -9.46767 79.0372 -374.248 PRESSAVG: 2513900 392.373 40.1442 24.1745 40.1442 502.024 -43.8768 23.7221 -43.602 -971.457 GPRESSAVG: 2513900 394.124 22.0253 19.9628 48.0414 499.982 -40.0352 26.5505 -47.6269 -967.284 ENERGY: 2513900 6321.9566 12236.2756 4983.8626 249.7635 -114063.8722 1590.3930 0.2158 0.0000 35219.6379 -53461.7672 308.5726 -88681.4051 -53283.8749 308.3909 -11531.0362 577.3941 454446.8119 -25.6863 -24.3928 SMD 2514000 -18.6268 -5.57844 -19.6509 0 0 -38.6042 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2514000 -11856.3 93.7619 -171.15 93.7619 -11845.9 -221.005 -180.174 -216.297 -12906 GPRESSURE: 2514000 442.684 89.0441 -49.0971 191.752 422.634 -188.139 -100.382 -52.582 -868.901 PRESSAVG: 2514000 459.315 15.7545 -16.6756 15.7545 464.2 -102.099 -16.0669 -104.316 -921.912 GPRESSAVG: 2514000 451.697 36.9064 -16.9042 16.2712 478.161 -114.789 -11.9087 -89.7391 -921.385 TIMING: 2514000 CPU: 28778.4, 0.0229922/step Wall: 28778.4, 0.0229922/step, 30.3051 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2514000 6286.8515 12240.5839 4900.8296 252.4731 -113593.6260 1148.7752 0.5785 0.0000 35279.5324 -53484.0017 309.0973 -88763.5341 -53296.0478 308.0163 -12202.7151 -1.1943 454820.9341 0.5341 2.8242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2514000 WRITING COORDINATES TO DCD FILE AT STEP 2514000 WRITING COORDINATES TO RESTART FILE AT STEP 2514000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2514000 FINISHED WRITING RESTART VELOCITIES SMD 2514100 -18.162 -5.69981 -19.4879 0 0 -95.5661 PRESSURE: 2514100 -12109.9 396.816 -116.045 396.816 -11921.1 -157.561 -118.11 -155.615 -13800.4 GPRESSURE: 2514100 250.983 271.954 -93.7565 217.449 423.956 -203.198 -227.2 8.68929 -1589.48 PRESSAVG: 2514100 487.34 80.7579 -32.5625 80.7579 567.492 -41.1138 -38.5808 -42.4318 -970.356 GPRESSAVG: 2514100 485.261 71.3743 -35.7197 68.01 567.354 -39.6634 -34.7013 -55.1077 -964.271 ENERGY: 2514100 6350.8075 12275.7166 4982.9008 234.1108 -113489.0427 1000.6439 0.8069 0.0000 35092.6083 -53551.4479 307.4596 -88644.0562 -53363.1473 307.8032 -12610.4737 -304.8468 455892.8737 28.1585 29.4482 SMD 2514200 -18.2856 -5.39517 -19.8452 0 -0 28.2255 PRESSURE: 2514200 -10997 -46.7938 -381.659 -46.7938 -11480.6 -178.6 -393.465 -186.202 -12415.1 GPRESSURE: 2514200 1073.53 -81.3243 -450.648 -15.7162 1101.26 -47.9355 -214.127 -120.295 -556.69 PRESSAVG: 2514200 421.209 -77.1732 -30.7065 -77.1732 667.458 -158.658 -38.5039 -162.549 -1066.65 GPRESSAVG: 2514200 430.551 -77.1048 -36.9462 -86.9274 661.236 -146.267 -33.5562 -158.846 -1076.98 ENERGY: 2514200 6384.2983 12234.6954 4936.1494 241.7049 -113901.3957 1449.2588 1.6706 0.0000 35141.8920 -53511.7264 307.8914 -88653.6184 -53335.1367 307.9969 -11630.8985 539.3663 455243.8155 7.3392 4.9357 SMD 2514300 -18.355 -5.75397 -20.0463 0 -0 97.7063 PRESSURE: 2514300 -11900.6 -215.298 -226.967 -215.298 -12232.1 -163.211 -236.647 -166.15 -13346.7 GPRESSURE: 2514300 254.901 -116.203 -9.3428 -218.177 398.076 -76.8062 -148.426 -103.204 -1547.69 PRESSAVG: 2514300 492.991 -20.4698 -189.587 -20.4698 610.033 -181.277 -199.425 -184.123 -1100.29 GPRESSAVG: 2514300 487.724 -12.6824 -176.524 -7.41623 603.249 -187.288 -206.939 -187.836 -1095.96 ENERGY: 2514300 6397.0401 12217.1712 4991.2773 259.1459 -113716.9377 1364.2369 1.3382 0.0000 34899.3625 -53587.3656 305.7665 -88486.7280 -53408.5951 308.2130 -12493.1277 -298.2361 455621.4132 0.9112 -1.6609 SMD 2514400 -18.6973 -5.70815 -20.0803 0 -0 109.198 PRESSURE: 2514400 -12253.2 -69.6395 368.479 -69.6395 -11935.8 -115.961 363.241 -115.541 -13293.1 GPRESSURE: 2514400 158.638 34.5528 239.363 134.787 444.269 -151.824 125.855 -111.707 -1219.12 PRESSAVG: 2514400 446.918 -100.098 -37.2249 -100.098 637.227 -84.3796 -40.723 -88.7802 -1036.74 GPRESSAVG: 2514400 452.906 -103.601 -44.5741 -101.204 639.867 -82.089 -50.1444 -89.2624 -1034.93 ENERGY: 2514400 6342.8956 12246.4210 5050.1769 257.4835 -113516.5481 1177.4873 1.3678 0.0000 34933.7873 -53506.9289 306.0681 -88440.7161 -53315.3528 307.1165 -12494.0337 -205.4053 455675.9318 15.8017 19.2812 SMD 2514500 -18.8292 -5.68049 -20.3493 0 -0 202.28 PRESSURE: 2514500 -12262.8 190.798 94.7195 190.798 -11758.7 -230.299 110.048 -230.746 -13908.1 GPRESSURE: 2514500 318.853 202.4 -14.7102 49.8134 539.465 -123.903 267.12 -224.368 -1705.63 PRESSAVG: 2514500 583.928 -7.3461 64.9773 -7.3461 738.873 -117.425 62.0171 -113.708 -1228.02 GPRESSAVG: 2514500 583.988 -16.3167 67.2974 -9.2649 737.624 -102.009 69.1217 -115.415 -1230.46 ENERGY: 2514500 6471.9454 12295.1781 4996.1048 251.9346 -113480.6291 1060.8962 1.1943 0.0000 35017.5643 -53385.8115 306.8021 -88403.3757 -53203.1552 307.7625 -12643.2034 -282.4358 455265.7802 31.5939 30.3853 SMD 2514600 -18.5904 -5.68075 -20.1327 0 -0 126.711 PRESSURE: 2514600 -12063.4 296.599 -147.925 296.599 -11314.3 -308.432 -158.164 -306.494 -13187.8 GPRESSURE: 2514600 610.491 327.821 -291.149 202.649 998.167 5.75036 -246.01 -69.7224 -861.272 PRESSAVG: 2514600 650.158 15.9595 -50.9136 15.9595 600.952 -40.1059 -43.1776 -41.2867 -1244.14 GPRESSAVG: 2514600 642.759 19.6677 -50.3804 18.7744 604.909 -60.0856 -33.668 -43.6726 -1238.55 ENERGY: 2514600 6309.0308 12217.6479 5007.3766 239.8522 -113854.3074 1339.4633 1.7380 0.0000 35304.9264 -53434.2722 309.3198 -88739.1986 -53251.3159 307.8463 -12188.4963 249.1288 455806.4006 2.3243 3.0394 SMD 2514700 -18.4991 -6.02639 -19.6437 0 0 -43.5422 PRESSURE: 2514700 -11212.7 163.643 31.3905 163.643 -11501.2 -257.985 26.1782 -259.209 -13542.4 GPRESSURE: 2514700 1182.17 148.392 66.9702 23.5281 772.86 -58.5693 -1.1409 -4.164 -1305.16 PRESSAVG: 2514700 591.38 -7.1843 79.6402 -7.1843 577.915 -46.3713 72.309 -46.8019 -1098.8 GPRESSAVG: 2514700 595.58 5.90531 83.2353 -13.4315 572.978 -49.2127 62.5567 -29.7506 -1095.48 ENERGY: 2514700 6332.6825 12128.6135 5010.4003 263.0544 -113664.8562 1241.2854 1.7750 0.0000 35266.2249 -53420.8202 308.9807 -88687.0451 -53230.9962 307.3511 -12085.4487 216.6248 456193.5700 23.4967 24.3589 SMD 2514800 -18.0929 -5.55151 -19.4604 0 0 -107.543 PRESSURE: 2514800 -11563.3 15.5214 38.2534 15.5214 -11456.9 -139.793 40.2352 -137.341 -13228 GPRESSURE: 2514800 773.481 -45.2249 -23.1349 55.4304 574.311 -108.025 34.6009 -197.182 -1110.34 PRESSAVG: 2514800 573.382 21.1239 -58.1333 21.1239 680.969 -78.2555 -60.0718 -77.3892 -1287.04 GPRESSAVG: 2514800 570.964 5.25611 -62.2875 32.9941 674.641 -76.2466 -51.415 -86.5786 -1291.71 ENERGY: 2514800 6295.0427 12240.4064 5045.4433 246.0830 -113652.2023 1384.4554 1.8601 0.0000 35120.6014 -53318.3100 307.7049 -88438.9114 -53132.9298 307.0585 -12082.7423 79.1496 456130.9618 -10.8960 -15.3689 SMD 2514900 -18.1738 -5.72006 -19.2709 0 0 -173.73 PRESSURE: 2514900 -11876.3 -386.813 -23.799 -386.813 -11521 -103.883 -19.2918 -96.7131 -13713.6 GPRESSURE: 2514900 335.087 -213.347 135.531 -264.408 375.371 -157.195 35.5202 -329.991 -1644.82 PRESSAVG: 2514900 470.823 -40.4886 29.7997 -40.4886 613.789 -14.3972 31.0901 -8.88103 -1103.3 GPRESSAVG: 2514900 466.699 -35.6293 36.9575 -32.6406 617.019 -18.4881 20.4614 -11.6351 -1104.3 ENERGY: 2514900 6381.5306 12259.9075 4997.6119 229.8210 -113352.9981 1013.2870 1.1299 0.0000 35207.7872 -53261.9231 308.4687 -88469.7103 -53080.7960 308.2838 -12370.2730 -311.4532 457242.6887 -6.2308 -6.8611 SMD 2515000 -18.3963 -6.15952 -19.8712 0 -0 34.4699 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2515000 WRITING COORDINATES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2515000 -11952.9 -107.459 -48.6075 -107.459 -11111.1 -108.577 -44.5739 -99.2375 -13038 GPRESSURE: 2515000 -11.9452 -200.62 -90.591 -83.9883 646.046 -99.7733 20.7204 -123.718 -1174.66 PRESSAVG: 2515000 481.673 21.0508 3.46851 21.0508 772.427 -5.13248 4.65704 3.60792 -1224.44 GPRESSAVG: 2515000 478.274 38.2303 -2.22201 10.0849 775.303 -1.00015 6.25294 10.1809 -1228.77 TIMING: 2515000 CPU: 28801.3, 0.0229417/step Wall: 28801.3, 0.0229417/step, 30.232 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2515000 6462.0037 12291.1258 5051.8910 246.3267 -113737.5262 1200.7589 1.0793 0.0000 35331.1975 -53153.1432 309.5500 -88484.3407 -52967.4344 309.3517 -12034.0040 -180.1881 456715.0595 9.8879 8.2674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2515000 SMD 2515100 -18.2976 -5.59989 -19.9889 0 -0 75.007 PRESSURE: 2515100 -11023.3 -315.771 -62.9475 -315.771 -11410.3 -7.64573 -54.4316 -6.74258 -13478.6 GPRESSURE: 2515100 1021.55 -83.2614 -84.0002 -2.21923 706.307 9.12119 121.946 -113.115 -1261.64 PRESSAVG: 2515100 495.862 21.714 -81.5659 21.714 625.891 -37.065 -74.4661 -32.478 -1240.54 GPRESSAVG: 2515100 499.121 16.3591 -89.4873 23.2661 633.79 -27.0567 -72.8154 -34.7526 -1233.26 ENERGY: 2515100 6492.8612 12162.1349 4975.8475 239.1434 -113642.8953 1257.3925 1.4410 0.0000 35357.6485 -53156.4264 309.7817 -88514.0748 -52970.6422 310.0312 -11970.7437 155.4073 456294.9019 -39.5962 -33.4514 SMD 2515200 -18.4369 -5.06566 -20.2744 0 -0 173.839 PRESSURE: 2515200 -11642.4 -169.013 230.541 -169.013 -12076.3 56.285 239.096 61.4914 -14018.6 GPRESSURE: 2515200 540.71 -126.782 131.851 -321.62 530.666 -45.394 169.31 -53.3636 -1402.34 PRESSAVG: 2515200 483.071 -79.3723 3.95276 -79.3723 648.985 -108.147 13.486 -104.934 -1196.32 GPRESSAVG: 2515200 490.147 -88.466 10.3507 -77.3681 650.969 -114.533 10.964 -101.28 -1189.76 ENERGY: 2515200 6441.7719 12170.1928 4987.0053 259.3245 -113927.2563 1367.4276 1.1647 0.0000 35349.5713 -53350.7981 309.7110 -88700.3694 -53160.6848 309.2680 -12579.0869 -110.3217 455393.0207 -21.4215 -16.2142 LDB: ============= START OF LOAD BALANCING ============== 28813.5 LDB: ============== END OF LOAD BALANCING =============== 28813.5 SMD 2515300 -18.6237 -5.1612 -19.8281 0 -0 18.4309 PRESSURE: 2515300 -12194.6 -112.458 136.295 -112.458 -11488.6 109.01 152.21 106.232 -13439.8 GPRESSURE: 2515300 92.1343 -157.324 -236.975 -126.465 812.618 217.403 -98.2485 163.606 -1010.64 PRESSAVG: 2515300 521.947 35.1923 -15.1421 35.1923 711.775 -119.819 -2.87821 -119.385 -1167.06 GPRESSAVG: 2515300 519.476 30.4538 -15.6475 35.058 710.183 -124.767 2.44246 -123.642 -1175.52 ENERGY: 2515300 6367.4218 12260.2865 4981.7577 254.0711 -113770.6300 1354.1450 0.7970 0.0000 35179.8218 -53372.3290 308.2237 -88552.1508 -53183.8807 308.4521 -12374.3165 -35.2973 455552.2512 22.2224 18.0450 LDB: ============= START OF LOAD BALANCING ============== 28815.7 LDB: TIME 28815.7 LOAD: AVG 1.50638 MAX 1.53567 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22521 LDB: TIME 28815.7 LOAD: AVG 1.50638 MAX 1.53567 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22521 LDB: ============== END OF LOAD BALANCING =============== 28815.7 SMD 2515400 -18.5718 -5.29294 -19.9118 0 -0 47.1617 PRESSURE: 2515400 -12017.5 -85.2268 231.906 -85.2268 -10991.7 -276.495 233.3 -269.478 -12889.3 GPRESSURE: 2515400 401.153 -52.3876 141.99 -46.2703 1582.21 10.4094 -53.5114 -80.8122 -785.938 PRESSAVG: 2515400 477.477 6.94737 49.4056 6.94737 728.42 -95.4642 58.1083 -95.4662 -1227.25 GPRESSAVG: 2515400 474.205 13.0759 44.7258 6.6409 731.908 -85.7032 46.4513 -100.952 -1227.56 ENERGY: 2515400 6362.3584 12323.1732 4988.6339 231.5063 -114035.2869 1506.6667 0.8119 0.0000 35258.4320 -53363.7044 308.9125 -88622.1364 -53178.2118 308.7182 -11966.1786 399.1425 454216.4171 -7.1175 -7.1482 SMD 2515500 -18.8485 -5.78139 -19.1622 0 0 -213.577 PRESSURE: 2515500 -11836.5 186.462 283.281 186.462 -11842.8 -556.197 288.745 -549.265 -13125.5 GPRESSURE: 2515500 601.165 279.034 61.2648 82.0663 764.199 -332.326 143.278 -294.235 -1027.15 PRESSAVG: 2515500 481.186 91.4077 20.4089 91.4077 654.938 -191.524 34.5373 -187.829 -1222.19 GPRESSAVG: 2515500 489.152 93.4485 32.0096 78.7427 649.458 -195.291 32.0829 -191.706 -1218.52 ENERGY: 2515500 6498.2899 12291.6023 5032.7883 261.5525 -113919.7655 1467.2493 1.1239 0.0000 35015.3899 -53351.7694 306.7831 -88367.1592 -53172.7395 308.2645 -12268.2601 112.7386 454099.8231 -28.6896 -26.6375 SMD 2515600 -18.9074 -5.49178 -19.4413 0 0 -116.975 PRESSURE: 2515600 -11843.7 296.943 452.735 296.943 -11557.7 -750.031 488.278 -754.415 -12852.5 GPRESSURE: 2515600 381.532 82.6491 115.962 196.651 655.885 -424.396 343.853 -540.767 -699.515 PRESSAVG: 2515600 405.749 130.201 70.0977 130.201 733.399 -146.226 84.8849 -140.704 -1109.69 GPRESSAVG: 2515600 398.241 129.515 67.7534 137.728 725.048 -149.253 101.367 -133.8 -1121.35 ENERGY: 2515600 6360.9662 12249.9885 4970.9742 257.3014 -113502.8220 1220.3736 2.7449 0.0000 35128.3829 -53312.0902 307.7730 -88440.4730 -53126.7762 308.4046 -12084.6430 112.6339 454120.0559 9.8202 0.6467 SMD 2515700 -18.6241 -5.23394 -20.4768 0 -0 242.422 PRESSURE: 2515700 -11812.8 -123.896 344.112 -123.896 -11648.5 -589.134 344.254 -577.964 -13152.1 GPRESSURE: 2515700 388.069 -171.823 127.561 -206.03 532.023 -229.671 69.0505 -405.367 -1022.32 PRESSAVG: 2515700 467.683 46.8524 -13.5883 46.8524 640.918 -120.351 4.8072 -118.066 -1137.3 GPRESSAVG: 2515700 468.072 39.2375 -9.46405 53.8172 637.659 -121.337 -0.522543 -121.228 -1130.97 ENERGY: 2515700 6288.7221 12331.0228 5059.3723 230.8269 -113560.1814 1157.1221 1.2527 0.0000 35160.8047 -53331.0578 308.0571 -88491.8625 -53141.8144 307.6843 -12204.4685 -34.0758 454886.2550 -9.5670 -8.4118 SMD 2515800 -18.8309 -5.65311 -20.438 0 -0 228.581 PRESSURE: 2515800 -12575.4 541.228 337.381 541.228 -11789.1 -403.584 339.845 -402.714 -13575.4 GPRESSURE: 2515800 -13.3441 395.546 60.923 472.789 373.226 -0.0335377 178.906 -9.0932 -1237.17 PRESSAVG: 2515800 338.977 60.1626 9.09185 60.1626 692.657 -164.176 10.6812 -154.681 -1082.55 GPRESSAVG: 2515800 348.567 70.8116 -0.153243 50.2296 698.501 -162.725 12.4046 -144.924 -1077.58 ENERGY: 2515800 6447.0461 12347.5382 4985.1336 268.2404 -113918.8919 1250.5261 1.0743 0.0000 35209.4882 -53409.8449 308.4836 -88619.3331 -53224.3005 308.9753 -12646.6386 -292.4303 453665.1300 -16.9738 -10.1712 SMD 2515900 -18.7526 -5.56212 -20.0069 0 -0 78.4648 PRESSURE: 2515900 -12379.8 144.623 257.118 144.623 -11784.9 -491.958 263.362 -491.58 -13326.8 GPRESSURE: 2515900 337.952 -21.7394 48.7852 31.506 422.954 -193.19 72.7302 -152.165 -1024.77 PRESSAVG: 2515900 434.212 20.5915 -10.145 20.5915 775.254 -152.436 -4.66452 -152.971 -1098.26 GPRESSAVG: 2515900 436.559 18.9829 -7.22997 21.7651 772.257 -160.834 -0.762665 -154.612 -1102.41 ENERGY: 2515900 6385.2800 12300.0781 4961.9955 232.9488 -113780.3414 1215.1846 1.0480 0.0000 35267.6877 -53416.1187 308.9935 -88683.8064 -53219.4335 310.1526 -12497.1821 -87.9563 453640.4188 37.0705 35.4695 SMD 2516000 -18.4883 -5.34474 -19.575 0 0 -71.8966 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2516000 -11709.1 -116.466 -308.744 -116.466 -11826.2 -279.066 -306.224 -278.267 -13506.5 GPRESSURE: 2516000 902.037 -118.549 -241.377 70.3635 569.859 -0.997057 -267.28 -39.2012 -1250.48 PRESSAVG: 2516000 502.946 29.2589 0.246597 29.2589 712.531 -39.3108 3.60423 -38.057 -1221.61 GPRESSAVG: 2516000 495.41 21.6443 3.97095 32.4733 714.803 -34.4878 3.30846 -40.2424 -1227.81 TIMING: 2516000 CPU: 28824.1, 0.0228023/step Wall: 28824.1, 0.0228023/step, 30.0421 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2516000 6348.6182 12284.6223 5039.5408 233.8150 -113725.8597 1326.1158 1.3941 0.0000 35183.9614 -53307.7920 308.2600 -88491.7534 -53118.4613 308.7804 -12347.2400 73.8060 453443.8862 -2.0429 -5.8645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2516000 WRITING COORDINATES TO DCD FILE AT STEP 2516000 WRITING COORDINATES TO RESTART FILE AT STEP 2516000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2516000 FINISHED WRITING RESTART VELOCITIES SMD 2516100 -18.47 -5.14328 -19.8311 0 -0 16.7115 PRESSURE: 2516100 -12061.7 108.375 96.8929 108.375 -11458 64.9523 93.4973 68.4488 -13019.8 GPRESSURE: 2516100 639.989 250.129 178.776 343.839 590.561 118.587 136.434 58.0373 -944.279 PRESSAVG: 2516100 491.912 62.7398 21.98 62.7398 680.88 -74.2486 35.2793 -80.2408 -1248.69 GPRESSAVG: 2516100 494.26 70.9328 19.3921 60.8942 686.052 -73.1226 29.1358 -84.4607 -1243.27 ENERGY: 2516100 6458.0290 12286.4715 4997.7838 230.3047 -113787.4474 1160.0575 0.6594 0.0000 35341.6065 -53312.5348 309.6412 -88654.1413 -53129.4255 309.6679 -12179.8445 95.4238 453543.8484 -25.2984 -20.9870 SMD 2516200 -18.7897 -5.39684 -20.5507 0 -0 266.341 PRESSURE: 2516200 -11685.2 248.587 -33.1202 248.587 -11617.6 -67.4082 -14.0917 -61.5818 -12964.5 GPRESSURE: 2516200 421.621 288.026 241.517 266.493 716.28 33.6313 5.63786 26.3016 -1148.35 PRESSAVG: 2516200 599.4 6.96739 11.477 6.96739 591.749 -104.03 23.1467 -103.251 -1231.93 GPRESSAVG: 2516200 594.152 8.53611 5.31484 8.74826 597.471 -109.29 20.704 -102.427 -1235.48 ENERGY: 2516200 6431.3944 12338.3285 4961.0139 236.9442 -113491.3741 1082.2333 1.5697 0.0000 35134.5821 -53305.3079 307.8274 -88439.8900 -53122.0461 308.8352 -12089.0786 -3.4820 455050.5351 -13.5942 -14.6202 SMD 2516300 -18.7587 -5.7388 -20.3506 0 -0 196.495 PRESSURE: 2516300 -11161.3 -271.969 -275.327 -271.969 -11047.5 -15.7778 -283.835 -2.12023 -12889.7 GPRESSURE: 2516300 1232.67 -245.161 -272.218 -147.097 1669.31 -23.4545 -139.043 169.828 -546.997 PRESSAVG: 2516300 525.492 -34.5676 -128.087 -34.5676 762.453 -24.4915 -134.068 -8.08668 -1306.21 GPRESSAVG: 2516300 526.598 -25.457 -115.85 -45.8093 756.398 -15.6277 -125.665 -9.43627 -1296.58 ENERGY: 2516300 6415.5103 12295.6908 4983.2939 236.3310 -113958.8319 1537.9981 1.9286 0.0000 35155.8428 -53332.2364 308.0136 -88488.0791 -53148.8018 309.5177 -11699.4636 784.9948 453308.1615 -6.0874 -4.5286 SMD 2516400 -18.855 -5.80705 -19.7886 0 -0 0.915674 PRESSURE: 2516400 -12092.1 -73.4279 130.616 -73.4279 -12899.2 -12.8371 128.82 0.999669 -13870 GPRESSURE: 2516400 -51.3525 56.7934 116.29 89.8694 -93.791 -163.061 175.593 11.4338 -1529.88 PRESSAVG: 2516400 529.955 -133.594 -65.2248 -133.594 719.466 -17.4407 -70.7238 -2.71845 -1241.3 GPRESSAVG: 2516400 536.344 -138.499 -73.6512 -114.297 714.832 -23.6438 -81.9832 0.176333 -1241.56 ENERGY: 2516400 6380.1687 12256.7316 4978.5754 252.0976 -113035.4992 615.1390 2.5905 0.0000 35170.7867 -53379.4096 308.1446 -88550.1963 -53187.9220 308.0669 -12953.7497 -558.3419 456475.5563 2.7059 3.2038 SMD 2516500 -18.6997 -5.50629 -19.8319 0 -0 15.5909 PRESSURE: 2516500 -11860.9 -279.178 84.987 -279.178 -11701.7 -7.28626 78.4957 -2.14993 -13970.9 GPRESSURE: 2516500 313.828 -305.827 154.857 -90.7891 670.33 136.766 87.1516 87.8257 -1525.65 PRESSAVG: 2516500 533.712 -67.7807 -4.16832 -67.7807 547.378 -54.1137 -8.92037 -44.1777 -1097.2 GPRESSAVG: 2516500 532.145 -75.1178 -10.7248 -69.0319 546.105 -57.0197 -3.68772 -44.6893 -1101.7 ENERGY: 2516500 6389.3317 12420.6776 5011.7465 259.5310 -113541.1860 1001.4422 3.0551 0.0000 35047.3949 -53408.0069 307.0635 -88455.4018 -53223.8311 308.3179 -12511.1731 -180.4963 455140.7996 -5.3686 -7.8148 SMD 2516600 -18.5918 -5.34185 -20.0522 0 -0 91.7673 PRESSURE: 2516600 -11456.3 42.349 -7.79677 42.349 -11800.6 -149.4 -9.44129 -148.739 -12962.7 GPRESSURE: 2516600 910.513 173.71 90.3086 222.103 651.613 186.996 -112.155 47.4518 -583.1 PRESSAVG: 2516600 510.571 -92.37 20.7889 -92.37 610.625 -134.402 15.7587 -130.115 -1120.51 GPRESSAVG: 2516600 502.419 -98.3918 23.5258 -94.4665 610.045 -126.03 15.8934 -120.654 -1118.31 ENERGY: 2516600 6303.7414 12349.8564 5018.6190 239.8867 -113580.3502 1124.4366 1.5115 0.0000 35126.9377 -53415.3609 307.7604 -88542.2985 -53225.8571 308.0232 -12073.2063 326.3421 454742.5596 0.2283 -1.9481 SMD 2516700 -18.4287 -5.31751 -19.7467 0 0 -14.69 PRESSURE: 2516700 -12043.2 -566.516 261.992 -566.516 -11996.3 -482.797 261.591 -478.364 -13416.1 GPRESSURE: 2516700 100.088 -269.929 212.01 -327.786 139.989 -59.0576 258.561 -274.714 -1584.29 PRESSAVG: 2516700 578.888 -48.2233 -0.355977 -48.2233 480.647 -115.692 8.10074 -119.959 -1111.18 GPRESSAVG: 2516700 582.636 -47.9243 11.6879 -41.1851 480.669 -121.337 11.6075 -122.821 -1119.31 ENERGY: 2516700 6405.4528 12306.9833 4989.8006 257.4666 -113290.3222 908.3997 1.4747 0.0000 35134.7687 -53285.9759 307.8290 -88420.7446 -53100.4006 308.5276 -12485.1975 -448.0700 454799.8485 -17.2144 -18.6685 SMD 2516800 -18.2498 -5.17074 -19.9224 0 -0 46.0039 PRESSURE: 2516800 -11171.5 -214.105 -204.229 -214.105 -11157.9 -561.74 -207.819 -552.727 -13221.9 GPRESSURE: 2516800 741.315 -108.181 -214.812 -137.427 736.446 -3.17416 -289.273 -175.673 -1353.78 PRESSAVG: 2516800 551.678 20.6206 -101.546 20.6206 564.389 -76.9253 -101.272 -69.1677 -1153.01 GPRESSAVG: 2516800 550.509 21.6583 -111.117 6.61495 573.977 -66.6391 -101.275 -85.4358 -1156.99 ENERGY: 2516800 6365.6949 12361.6718 5026.4684 244.3532 -113436.7328 1104.1581 2.7897 0.0000 35075.0592 -53256.5374 307.3059 -88331.5966 -53071.5652 308.3480 -11850.4402 41.3269 454633.2851 -12.3159 -10.8339 SMD 2516900 -18.3131 -5.07649 -20.5394 0 -0 259.999 PRESSURE: 2516900 -11736 63.6048 11.1616 63.6048 -11590.7 -389.286 4.56903 -372.581 -13309.2 GPRESSURE: 2516900 339.422 222.399 -249.242 78.0897 260.114 -102.917 -86.514 -33.2171 -1415.6 PRESSAVG: 2516900 554.364 -62.9855 33.5747 -62.9855 509.001 -76.5219 31.4838 -64.3279 -1093 GPRESSAVG: 2516900 555.149 -53.1786 42.8231 -63.5436 509.775 -84.5604 23.4576 -59.9318 -1084.09 ENERGY: 2516900 6474.3308 12149.2165 4987.2779 246.9368 -113575.1518 1143.1997 3.9910 0.0000 35256.7828 -53313.4163 308.8980 -88570.1992 -53137.3390 308.5502 -12211.9565 -272.0210 455135.9962 -9.8771 -6.3881 SMD 2517000 -18.5335 -5.07924 -19.9897 0 -0 68.6701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2517000 -11396.2 -201.268 -235.146 -201.268 -11338.6 -228.341 -226.485 -234.251 -13237.7 GPRESSURE: 2517000 463.687 -98.5944 -145.255 -200.353 750.001 -121.595 -243.982 -19.3497 -1137 PRESSAVG: 2517000 530.135 -27.7903 14.136 -27.7903 608.989 -43.1123 23.5219 -42.6217 -1110.85 GPRESSAVG: 2517000 543.519 -20.2585 3.97409 -36.1315 602.488 -49.2853 43.8233 -35.1857 -1108.23 TIMING: 2517000 CPU: 28847, 0.0229484/step Wall: 28847, 0.0229484/step, 30.2282 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2517000 6386.5211 12228.9543 4967.5810 241.8562 -113575.0170 1222.2762 2.2507 0.0000 35072.5107 -53453.0667 307.2835 -88525.5775 -53266.7648 308.8238 -11990.8272 25.5630 455442.1043 9.4234 12.5934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2517000 WRITING COORDINATES TO DCD FILE AT STEP 2517000 WRITING COORDINATES TO RESTART FILE AT STEP 2517000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2517000 FINISHED WRITING RESTART VELOCITIES SMD 2517100 -18.0284 -4.95836 -19.7851 0 0 -2.73082 PRESSURE: 2517100 -11637.6 -113.836 121.119 -113.836 -11992 81.946 116.359 92.8057 -13600.8 GPRESSURE: 2517100 529.654 -48.5689 152.237 -160.107 445.562 -57.7167 135.624 233.476 -1114.9 PRESSAVG: 2517100 611.008 -36.613 -12.4454 -36.613 665.229 -22.5516 -15.9229 -15.3461 -1222.16 GPRESSAVG: 2517100 611.16 -51.9763 -10.7693 -28.6728 672.562 -20.2575 -25.0823 -13.1626 -1219.8 ENERGY: 2517100 6309.2142 12355.3968 4945.5110 254.5778 -113934.5101 1499.8643 2.2705 0.0000 35135.8982 -53431.7772 307.8389 -88567.6753 -53240.9315 308.7452 -12410.1462 -46.5609 453928.5301 18.0258 21.3074 SMD 2517200 -18.1001 -4.98441 -20.4385 0 -0 223.907 PRESSURE: 2517200 -11988.4 -22.3697 445.239 -22.3697 -11561.6 -231.851 434.42 -214.096 -13018.1 GPRESSURE: 2517200 634.164 -113.224 466.238 41.5063 877.211 -235.986 203.117 -192.072 -417.364 PRESSAVG: 2517200 558.627 -6.35655 138.445 -6.35655 596.597 -42.8088 129.67 -27.5948 -1210.43 GPRESSAVG: 2517200 548.783 -7.39389 140.079 -4.60701 593.139 -37.7849 120.561 -30.7144 -1202.7 ENERGY: 2517200 6358.4654 12223.5099 5040.7055 252.4852 -113548.2734 1225.8116 3.4864 0.0000 34940.0233 -53503.7861 306.1228 -88443.8093 -53320.2413 307.8761 -12189.3907 364.6700 455391.3705 -18.4030 -20.2589 SMD 2517300 -18.5507 -5.3026 -20.6424 0 -0 294.369 PRESSURE: 2517300 -11468.8 161.679 166.236 161.679 -11489.8 -432.239 149.943 -422.307 -13047.5 GPRESSURE: 2517300 1166.84 17.4598 65.4051 238.083 950.421 -310.652 185.75 -225.583 -766.073 PRESSAVG: 2517300 523.79 7.13152 81.4462 7.13152 673.517 -121.53 69.5621 -109.811 -1135.44 GPRESSAVG: 2517300 524.927 11.8341 75.6254 3.38124 668.058 -122.399 75.227 -120.453 -1140.77 ENERGY: 2517300 6297.0003 12097.7679 4981.2831 256.7435 -113882.7393 1467.3583 2.4918 0.0000 35199.9538 -53580.1405 308.4001 -88780.0943 -53393.2136 307.7446 -12002.0607 450.3950 454275.8920 20.6230 17.4039 SMD 2517400 -18.4055 -5.32047 -20.3833 0 -0 204.016 PRESSURE: 2517400 -12163 -155.325 412.34 -155.325 -11514.3 -404.68 398.282 -395.364 -13642.6 GPRESSURE: 2517400 164.72 -88.6445 353.449 -122.086 512.875 -214.211 143.987 -167.477 -1480.22 PRESSAVG: 2517400 502.23 -25.6682 31.2536 -25.6682 560.923 -83.2717 14.7048 -72.42 -1019.97 GPRESSAVG: 2517400 503.852 -33.8223 31.7224 -23.2377 559.638 -81.7238 5.69929 -61.6382 -1025.57 ENERGY: 2517400 6418.8751 12279.4996 4943.1144 231.0480 -113358.0793 1055.3996 1.7550 0.0000 34893.7847 -53534.6030 305.7176 -88428.3877 -53353.8116 307.5868 -12439.9405 -267.5400 455910.8907 14.3959 12.6389 SMD 2517500 -18.2813 -5.10276 -19.8862 0 -0 30.9718 PRESSURE: 2517500 -11629.3 -122.328 23.7208 -122.328 -11357.7 -446.764 18.2657 -430.751 -13026.4 GPRESSURE: 2517500 784.964 -93.1183 211.311 -4.78815 1070.51 -316.509 260.259 -316.809 -659.172 PRESSAVG: 2517500 563.167 -25.0149 83.1937 -25.0149 640.711 -63.5246 74.2093 -51.026 -1161.25 GPRESSAVG: 2517500 560.473 -21.2409 88.6215 -25.5762 642.169 -69.3544 82.9014 -52.1623 -1153.83 ENERGY: 2517500 6395.6546 12177.2358 4968.9736 234.1340 -113942.4672 1525.9406 1.9312 0.0000 35099.9713 -53538.6261 307.5241 -88638.5974 -53352.6074 307.5369 -12004.4667 398.7680 455046.7283 14.2104 16.2712 SMD 2517600 -18.1563 -5.24851 -20.2841 0 -0 168.864 PRESSURE: 2517600 -11393.2 195.411 340.201 195.411 -11502.3 -113.257 332.071 -90.0779 -13685.3 GPRESSURE: 2517600 791.543 232.432 232.669 300.169 748.374 -111.566 99.032 -176.457 -1435.41 PRESSAVG: 2517600 598.439 -124.904 118.201 -124.904 662.089 -95.0643 111.158 -75.6329 -1294.4 GPRESSAVG: 2517600 591.505 -119.126 110.741 -126.522 667.036 -85.5608 111.814 -77.4774 -1300.14 ENERGY: 2517600 6333.4188 12190.8657 4959.3581 259.4452 -113661.0571 1291.6905 1.6448 0.0000 35096.2683 -53528.3656 307.4917 -88624.6338 -53340.3360 307.9307 -12193.6080 34.8351 455201.0304 -11.2916 -13.8678 SMD 2517700 -18.356 -4.79972 -20.3331 0 -0 185.561 PRESSURE: 2517700 -12041.2 295.026 232.593 295.026 -11725.6 98.4311 231.18 107.862 -13396.4 GPRESSURE: 2517700 330.399 191.097 90.0304 11.6832 735.924 66.1623 122.149 107.408 -1016.39 PRESSAVG: 2517700 431.782 -39.1048 61.5828 -39.1048 712.115 -48.1117 51.7437 -27.4437 -1121.7 GPRESSAVG: 2517700 443.118 -37.9081 65.7304 -32.8012 709.913 -47.845 56.6467 -35.8675 -1119.42 ENERGY: 2517700 6473.1886 12125.7226 4918.0882 260.6721 -113558.2243 1128.4008 1.7412 0.0000 35072.2311 -53578.1797 307.2811 -88650.4108 -53390.3145 307.3787 -12387.7285 16.6429 454668.8018 7.3979 11.2033 SMD 2517800 -18.206 -4.794 -20.408 0 -0 211.227 PRESSURE: 2517800 -11568.4 -33.395 118.039 -33.395 -12248.6 83.0789 105.368 86.0201 -13490.2 GPRESSURE: 2517800 634.282 -121.449 55.9393 -160.856 233.009 -23.4974 -31.7697 105.471 -1226.97 PRESSAVG: 2517800 388.887 1.73299 50.3675 1.73299 646.682 7.25932 54.8428 3.49076 -1086.88 GPRESSAVG: 2517800 384.24 -5.77186 55.2845 -1.62346 647.212 2.55345 36.2584 11.6262 -1086.94 ENERGY: 2517800 6419.0607 12252.8958 5027.3014 240.5694 -113590.9821 1122.4470 2.0051 0.0000 34957.6497 -53569.0531 306.2772 -88526.7027 -53390.4821 307.5060 -12435.6969 -119.8917 454110.0737 -17.1039 -18.4966 SMD 2517900 -18.2757 -4.93273 -20.0173 0 -0 75.152 PRESSURE: 2517900 -11639.6 -191.33 30.7392 -191.33 -11690.3 -65.5408 19.4675 -72.9983 -12604.4 GPRESSURE: 2517900 752.035 -163.453 -65.4798 -132.513 660.749 -90.1794 -120.635 -260.325 -701.778 PRESSAVG: 2517900 581.244 -29.6876 -54.2485 -29.6876 635.208 -53.2307 -53.8303 -67.66 -1281.43 GPRESSAVG: 2517900 585.606 -15.1872 -53.772 -32.3336 630.984 -56.5428 -37.2763 -67.1853 -1276.98 ENERGY: 2517900 6332.6827 12244.3213 5001.6003 264.2590 -113840.5212 1364.0611 2.0509 0.0000 35058.6082 -53572.9378 307.1617 -88631.5460 -53396.9484 307.4774 -11978.1000 237.0023 452307.2565 -21.6605 -20.1289 SMD 2518000 -18.4192 -5.46021 -19.7587 0 0 -15.0264 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2518000 -10867.6 -222.963 -122.633 -222.963 -11675.5 415.495 -117.541 413.935 -12487 GPRESSURE: 2518000 1385.01 -235.708 112.157 -272.629 803.666 133.227 -172.658 97.0173 -560.913 PRESSAVG: 2518000 593.125 -50.9636 -25.4052 -50.9636 489.518 62.7465 -27.2241 59.3456 -1152.68 GPRESSAVG: 2518000 601.125 -60.4795 -29.8452 -47.3991 494.084 57.399 -34.2611 65.5841 -1155.69 TIMING: 2518000 CPU: 28869.9, 0.0228369/step Wall: 28869.9, 0.0228369/step, 30.0749 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2518000 6327.3818 12279.3688 5031.1682 243.1416 -113610.2424 1119.3857 1.7212 0.0000 35033.0317 -53575.0434 306.9376 -88608.0751 -53391.4883 307.3359 -11676.6709 542.5867 454092.4719 -23.3444 -20.1613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2518000 WRITING COORDINATES TO DCD FILE AT STEP 2518000 WRITING COORDINATES TO RESTART FILE AT STEP 2518000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2518000 FINISHED WRITING RESTART VELOCITIES SMD 2518100 -18.1011 -5.5323 -19.6805 0 0 -42.5577 PRESSURE: 2518100 -11372.2 -68.2897 208.16 -68.2897 -12785.5 -63.6566 208.574 -61.0578 -12731.5 GPRESSURE: 2518100 856.896 89.6897 289.94 -70.5855 8.60093 -36.5362 309.362 17.2921 -647.663 PRESSAVG: 2518100 664.113 -79.2968 42.9872 -79.2968 350.111 -26.4027 46.2548 -26.2512 -990.752 GPRESSAVG: 2518100 656.034 -72.1295 47.7277 -83.0491 352.537 -24.0529 39.999 -28.2615 -995.729 ENERGY: 2518100 6416.5469 12184.7197 5025.8078 239.5504 -113802.5664 1234.3262 1.9591 0.0000 35049.0079 -53650.6484 307.0776 -88699.6563 -53462.8618 307.3836 -12296.4039 72.6114 453880.1001 7.8242 4.2806 SMD 2518200 -18.4398 -5.21437 -19.6794 0 0 -43.2999 PRESSURE: 2518200 -12034.5 220.568 222.208 220.568 -12254.3 -365.344 216.975 -366.385 -13260.9 GPRESSURE: 2518200 337.902 233.119 144.467 230.363 231.817 -75.9451 116.174 -134.965 -1049.93 PRESSAVG: 2518200 730.35 -19.1853 63.9042 -19.1853 347.481 8.55732 63.1884 7.47435 -1086.83 GPRESSAVG: 2518200 722.259 -32.9563 60.9738 -16.9744 358.851 11.4293 68.7321 8.83993 -1087.97 ENERGY: 2518200 6276.6462 12265.5906 4997.4438 261.7824 -113716.3595 1162.9814 2.4262 0.0000 35118.2698 -53631.2190 307.6844 -88749.4889 -53439.1920 307.8724 -12516.5445 -160.0706 454137.5402 -2.9991 -2.2875 SMD 2518300 -18.7067 -5.1064 -19.8989 0 -0 32.6194 PRESSURE: 2518300 -12013.1 -206.745 -82.4414 -206.745 -11802.4 -42.6576 -71.9992 -43.1977 -13295.4 GPRESSURE: 2518300 452.621 -12.1165 -93.3727 -25.2204 516.033 81.5319 -91.9267 -62.5784 -1175.14 PRESSAVG: 2518300 543.1 -35.438 17.6459 -35.438 447.457 -93.3212 23.6936 -97.806 -991.406 GPRESSAVG: 2518300 558.639 -30.3786 16.0629 -28.2215 435.051 -82.3366 30.0252 -104.663 -991.248 ENERGY: 2518300 6284.8422 12295.7891 4972.9315 223.3984 -113940.5846 1325.4477 1.1996 0.0000 35300.0995 -53536.8766 309.2775 -88836.9761 -53348.6185 307.7183 -12370.3074 -68.8274 454719.3733 -0.2829 0.8141 SMD 2518400 -18.4112 -5.52837 -19.7103 0 0 -33.2452 PRESSURE: 2518400 -12150.8 65.514 228.828 65.514 -12140.3 245.843 225.236 255.816 -13641.6 GPRESSURE: 2518400 763.146 -84.3167 160.579 -185.07 550.746 149.151 181.653 155.016 -1106.96 PRESSAVG: 2518400 554.854 -55.341 -115.542 -55.341 502.031 29.7616 -122.704 37.2256 -1081.76 GPRESSAVG: 2518400 550.328 -55.6521 -103.134 -52.3482 499.929 29.2211 -140.823 37.4978 -1075.1 ENERGY: 2518400 6373.0959 12275.1468 5012.1360 253.4895 -113663.2248 1192.1611 1.3628 0.0000 35177.2011 -53378.6316 308.2008 -88555.8326 -53197.7167 308.3450 -12644.2627 68.9768 454612.3971 -8.2908 -8.2810 SMD 2518500 -18.3948 -5.65847 -19.6715 0 0 -47.0632 PRESSURE: 2518500 -12154.3 -55.6162 -79.1659 -55.6162 -11974.6 206.346 -85.5749 207.071 -13205.1 GPRESSURE: 2518500 433.785 -197.242 -47.9706 -190.284 720.679 183.915 -124.863 -49.0441 -1196.11 PRESSAVG: 2518500 501.586 -63.7847 54.9854 -63.7847 569.954 78.1727 50.8674 82.8906 -1017.67 GPRESSAVG: 2518500 491.941 -70.5672 45.8077 -71.2882 574.913 67.1249 53.545 86.5749 -1029.18 ENERGY: 2518500 6347.5232 12212.9435 5007.5892 261.2479 -113554.4012 1043.9555 1.4493 0.0000 35231.9608 -53447.7318 308.6805 -88679.6926 -53263.9642 307.8459 -12444.6805 -13.8825 455047.8034 17.9576 12.5590 SMD 2518600 -18.4655 -5.94163 -19.8814 0 -0 25.5115 PRESSURE: 2518600 -11763.8 49.5226 214.459 49.5226 -11478.8 40.8265 219.873 38.4442 -13101.9 GPRESSURE: 2518600 410.847 49.561 115.539 186.927 605.364 96.4709 80.0139 82.9286 -1064.58 PRESSAVG: 2518600 579.707 -43.752 10.8971 -43.752 598.984 -42.645 9.43589 -46.4745 -1121.97 GPRESSAVG: 2518600 577.946 -30.2708 11.5056 -46.2962 593.014 -40.3896 20.587 -50.4522 -1115.67 ENERGY: 2518600 6391.9077 12140.7854 4972.7568 254.0352 -113611.5671 1095.9997 2.3682 0.0000 35162.5082 -53591.2059 308.0720 -88753.7141 -53401.9729 307.8787 -12114.8392 -16.1218 454611.4621 18.9083 18.4309 SMD 2518700 -18.8317 -5.6293 -19.1701 0 0 -221.947 PRESSURE: 2518700 -11841.6 -85.8955 139.278 -85.8955 -11588 -74.3359 154.939 -74.8584 -12800.2 GPRESSURE: 2518700 542.864 123.787 125.71 13.5105 839.146 58.3216 -36.3333 -226.981 -804.791 PRESSAVG: 2518700 447.165 27.8397 3.20094 27.8397 603.482 33.213 14.3036 31.2947 -1122.16 GPRESSAVG: 2518700 454.073 27.3823 7.38144 35.7727 606.668 36.3114 13.44 39.1428 -1123.46 ENERGY: 2518700 6369.8333 12261.5646 5015.8121 251.6467 -113740.2349 1173.5947 2.7081 0.0000 35057.6634 -53607.4121 307.1534 -88665.0755 -53432.9677 307.9601 -12076.6194 192.4064 454017.3541 -23.8387 -20.9078 SMD 2518800 -18.793 -5.3447 -19.248 0 0 -195.231 PRESSURE: 2518800 -11213.8 83.2373 -218.616 83.2373 -11819.9 -139.525 -204.959 -138.531 -13126.6 GPRESSURE: 2518800 893.413 316.73 -104.827 95.5266 608.754 -168.792 26.6095 -194.193 -931.104 PRESSAVG: 2518800 465.75 56.6494 128.462 56.6494 591.262 0.0167638 151.545 -2.44949 -1095.13 GPRESSAVG: 2518800 464.49 47.8049 122.212 49.376 590.281 2.89361 151.658 -14.0004 -1095.73 ENERGY: 2518800 6371.8734 12275.4679 4957.1238 245.5809 -113798.3009 1192.9205 2.4116 0.0000 35154.6564 -53598.2664 308.0032 -88752.9227 -53410.7340 307.8829 -12053.4232 190.3542 454906.2465 -12.7051 -13.6540 SMD 2518900 -18.8337 -5.48168 -19.8725 0 -0 21.377 PRESSURE: 2518900 -11867.3 271.915 -159.243 271.915 -11966.4 21.7629 -161.934 17.2056 -13737.2 GPRESSURE: 2518900 344.782 164.585 -53.5929 -33.9832 150.228 30.1243 -84.4856 113.662 -1577.49 PRESSAVG: 2518900 550.739 -46.0547 41.1772 -46.0547 564.018 6.16894 54.7226 -2.07341 -1116.61 GPRESSAVG: 2518900 558.182 -49.4577 44.4646 -47.5441 559.768 -7.11383 67.5847 1.81103 -1107.66 ENERGY: 2518900 6393.2339 12204.2627 5043.4448 249.1556 -113605.9405 1037.0242 1.1826 0.0000 35069.7946 -53607.8422 307.2597 -88677.6367 -53425.2099 307.6058 -12523.5976 -360.8281 455156.1360 -0.6183 3.4297 SMD 2519000 -18.584 -5.47022 -19.931 0 -0 41.325 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2519000 -12290.2 -14.5751 -34.1243 -14.5751 -11816.4 -481.174 -41.5302 -483.47 -13993.7 GPRESSURE: 2519000 -13.2083 7.56073 37.2745 10.6071 339.723 -483.772 -29.1324 -279.41 -1715.83 PRESSAVG: 2519000 611.446 56.6828 65.2726 56.6828 560.758 -88.9038 59.9525 -92.2088 -1095.2 GPRESSAVG: 2519000 606.871 58.5489 74.0275 55.7987 565.286 -86.3264 53.3374 -79.4623 -1096.84 TIMING: 2519000 CPU: 28892.7, 0.0228459/step Wall: 28892.7, 0.0228459/step, 30.0804 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2519000 6416.9265 12281.0854 4992.7187 253.5558 -113605.4345 948.5070 1.4434 0.0000 35073.8665 -53637.3312 307.2954 -88711.1977 -53452.3158 307.6971 -12700.0941 -463.1064 455849.3424 25.6676 25.1055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2519000 WRITING COORDINATES TO DCD FILE AT STEP 2519000 WRITING COORDINATES TO RESTART FILE AT STEP 2519000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2519000 FINISHED WRITING RESTART VELOCITIES SMD 2519100 -18.7498 -5.52669 -19.2625 0 0 -191.252 PRESSURE: 2519100 -11993.9 -35.733 211.572 -35.733 -11277.4 192.14 215.692 204.179 -13471.4 GPRESSURE: 2519100 373.395 -179.817 230.746 -156.778 729.783 144.271 95.9342 107.008 -1116.4 PRESSAVG: 2519100 630.919 -10.6488 244.697 -10.6488 529.992 -25.1324 244.975 -17.3267 -1093.49 GPRESSAVG: 2519100 631.338 -1.01282 234.644 -22.6134 528.204 -25.8947 239.842 -31.4717 -1098.64 ENERGY: 2519100 6298.0182 12164.6442 5048.9675 245.9887 -113360.9100 917.2715 2.6940 0.0000 35000.3736 -53682.9524 306.6515 -88683.3260 -53488.9922 307.1591 -12247.5879 -4.4065 455969.5648 22.4746 20.2991 SMD 2519200 -18.8304 -5.40996 -19.0995 0 0 -248.209 PRESSURE: 2519200 -11648.4 305.851 -26.9642 305.851 -11067.9 -81.8539 -32.1198 -70.3082 -12794.5 GPRESSURE: 2519200 735.98 115.441 89.8705 312.313 1047.02 30.1935 -113.203 -136.099 -920.596 PRESSAVG: 2519200 482.829 5.24245 -38.8734 5.24245 581.782 -56.585 -32.1058 -47.6434 -1139.16 GPRESSAVG: 2519200 486.368 2.44842 -42.9838 17.0826 585.157 -51.5902 -32.0387 -52.6178 -1140.44 ENERGY: 2519200 6404.1999 12179.7206 5033.6036 235.2806 -114170.2665 1564.7216 3.8283 0.0000 34951.0323 -53797.8796 306.2192 -88748.9119 -53615.4374 306.9194 -11836.9297 287.4675 454435.5503 -24.8486 -22.9707 LDB: ============= START OF LOAD BALANCING ============== 28904.9 LDB: ============== END OF LOAD BALANCING =============== 28904.9 SMD 2519300 -18.942 -5.51833 -19.5889 0 0 -78.53 PRESSURE: 2519300 -12019.4 -288.698 234.522 -288.698 -12113.6 358.267 232.529 366.99 -12976.7 GPRESSURE: 2519300 553.055 -305.179 303.414 -233.984 264.109 205.768 229.678 130.526 -1009.33 PRESSAVG: 2519300 545.839 -33.4532 -3.15699 -33.4532 699.861 63.8261 -4.73363 73.5863 -1179.93 GPRESSAVG: 2519300 548.905 -37.0698 -3.26333 -26.9372 702.445 65.9604 -11.7909 81.3823 -1181.52 ENERGY: 2519300 6301.5449 12216.0995 4920.8695 223.2412 -113893.0499 1192.9925 3.3290 0.0000 35180.0178 -53854.9554 308.2254 -89034.9732 -53669.4713 307.3525 -12369.9167 -64.0568 455013.4124 21.9227 23.2781 LDB: ============= START OF LOAD BALANCING ============== 28907.2 LDB: TIME 28907.2 LOAD: AVG 1.50295 MAX 1.54517 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22176 LDB: TIME 28907.2 LOAD: AVG 1.50295 MAX 1.54517 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22176 LDB: ============== END OF LOAD BALANCING =============== 28907.2 SMD 2519400 -18.5655 -5.41665 -19.9191 0 -0 35.8221 PRESSURE: 2519400 -12105.1 -56.4038 234.718 -56.4038 -12229.5 367.547 230.782 375.224 -13469.5 GPRESSURE: 2519400 594.796 -189.684 158.958 -125.892 319.854 -82.8086 225.445 87.8699 -1033.1 PRESSAVG: 2519400 509.822 -7.1581 67.5817 -7.1581 559.822 -83.8453 73.9978 -79.0933 -1038.17 GPRESSAVG: 2519400 501.068 -11.6327 78.7697 1.20978 559.642 -89.1655 73.8253 -82.9178 -1029.62 ENERGY: 2519400 6273.1358 12196.7650 4984.6364 252.3632 -113775.8684 1098.5273 1.8191 0.0000 35156.6398 -53811.9818 308.0206 -88968.6216 -53620.5738 307.5495 -12601.3623 -39.4819 455138.9828 10.4922 10.3625 SMD 2519500 -18.7689 -5.65405 -20.3021 0 -0 168.507 PRESSURE: 2519500 -11690.6 127.844 -83.324 127.844 -12012 263.46 -92.9813 276.093 -13732.6 GPRESSURE: 2519500 632.731 159.813 62.6794 -16.7188 409.847 248.842 155.975 79.358 -1364.38 PRESSAVG: 2519500 551.052 77.208 89.7002 77.208 675.358 22.6756 82.2423 30.0536 -1168.51 GPRESSAVG: 2519500 550.727 80.8248 89.6429 60.8081 670.033 24.2952 86.5957 33.7646 -1164.91 ENERGY: 2519500 6321.9223 12389.8995 5008.4831 247.5494 -113946.5930 1227.2210 1.5559 0.0000 34896.8113 -53853.1505 305.7442 -88749.9619 -53667.5530 306.9523 -12478.4156 -107.2669 455144.1613 19.2992 18.6166 SMD 2519600 -19.0344 -5.44546 -20.1477 0 -0 114.533 PRESSURE: 2519600 -12290 30.5805 -115.599 30.5805 -11904.2 143.648 -105.704 129.315 -14296.4 GPRESSURE: 2519600 383.31 231.639 48.2346 187.223 531.988 91.81 19.7105 154.687 -1883.86 PRESSAVG: 2519600 524.627 36.8088 -68.3999 36.8088 710.14 -65.647 -73.936 -65.4443 -1223.09 GPRESSAVG: 2519600 519.499 44.2941 -75.3865 48.5427 708.33 -67.0557 -70.5015 -63.5387 -1227.53 ENERGY: 2519600 6319.6966 12227.9944 4979.7109 243.3470 -114127.2168 1446.2990 2.7636 0.0000 35072.8125 -53834.5929 307.2862 -88907.4054 -53646.8403 307.4242 -12830.2207 -322.8541 453882.6168 3.8925 0.0991 SMD 2519700 -18.4009 -5.40747 -19.7519 0 0 -23.3142 PRESSURE: 2519700 -11841.9 -43.1772 -285.217 -43.1772 -12048 321.425 -294.926 325.271 -13364.1 GPRESSURE: 2519700 606.251 147.791 -218.516 82.6219 502.472 168.701 -249.31 385.67 -1162.84 PRESSAVG: 2519700 389.214 65.2961 22.4914 65.2961 622.865 -54.8989 21.7102 -55.1408 -1083.43 GPRESSAVG: 2519700 392.851 67.9176 31.0479 51.7868 626.283 -48.0492 7.68573 -52.6286 -1084.43 ENERGY: 2519700 6280.2907 12275.7274 5058.6200 229.5680 -113713.4297 1059.2203 3.5004 0.0000 34883.0798 -53923.4229 305.6239 -88806.5027 -53735.0733 306.5984 -12418.0036 -18.0380 454405.7187 -23.7838 -21.7649 SMD 2519800 -18.3644 -5.45299 -19.774 0 0 -15.9795 PRESSURE: 2519800 -11494.6 -255.597 -355.205 -255.597 -12092 162.468 -363.233 168.626 -13282.7 GPRESSURE: 2519800 855.85 -168.451 -172.386 -59.8489 307.471 284.508 -181.8 30.0944 -1098.42 PRESSAVG: 2519800 558.221 -41.4594 -120.939 -41.4594 537.294 30.3397 -132.025 36.0753 -1034.44 GPRESSAVG: 2519800 562.666 -53.3418 -127.461 -32.3998 536.581 29.1781 -109.388 35.9691 -1039.65 ENERGY: 2519800 6341.4677 12237.0428 4968.9678 242.5114 -114300.0875 1597.3251 1.2583 0.0000 35014.4825 -53897.0319 306.7751 -88911.5144 -53713.9910 307.0056 -12289.7599 21.6345 454133.9432 20.3567 19.8657 SMD 2519900 -18.356 -5.33738 -19.7807 0 0 -13.9856 PRESSURE: 2519900 -11697.1 -98.5156 430.954 -98.5156 -11623.4 286.152 428.54 294.678 -13442.5 GPRESSURE: 2519900 665.957 -188.203 264.388 45.669 838.31 240.563 273.201 53.904 -1099.41 PRESSAVG: 2519900 509.709 -81.3034 -41.4898 -81.3034 535.209 61.5366 -46.3702 65.9944 -1075.06 GPRESSAVG: 2519900 500.2 -79.1807 -48.675 -75.2054 537.606 58.6536 -60.4475 58.4516 -1073.46 ENERGY: 2519900 6352.5482 12121.8613 5001.0291 237.7128 -113851.0349 1307.9658 1.4263 0.0000 34920.3469 -53908.1444 305.9504 -88828.4914 -53724.3101 306.5256 -12254.3079 134.9534 455731.2577 -10.0484 -11.8858 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2520000 -18.6692 -5.17112 -19.5662 0 0 -88.8502 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2520000 -11708.3 30.9423 -351.643 30.9423 -12045 119.891 -356.386 120.757 -14001.6 GPRESSURE: 2520000 400.555 3.95637 -149.708 13.1206 376.269 15.4234 -190.204 69.2477 -1622.35 PRESSAVG: 2520000 579.777 12.6299 -54.0278 12.6299 589.722 34.3162 -56.3356 36.6481 -1159.59 GPRESSAVG: 2520000 581.65 9.44409 -50.0232 1.39584 586.882 47.4277 -50.8508 31.0148 -1155.85 TIMING: 2520000 CPU: 28915.6, 0.0228686/step Wall: 28915.6, 0.0228686/step, 30.1039 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520000 6335.9020 12251.1763 4965.3740 246.5496 -113740.8947 1126.7155 0.5734 0.0000 34910.4208 -53904.1829 305.8634 -88814.6037 -53729.1052 306.5281 -12584.9977 -281.8423 455113.1368 3.3028 4.2275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2520000 WRITING COORDINATES TO DCD FILE AT STEP 2520000 WRITING COORDINATES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART VELOCITIES SMD 2520100 -18.5763 -4.97755 -19.6265 0 0 -68.2531 PRESSURE: 2520100 -11396.2 182.674 -501.508 182.674 -11622.1 642.329 -506.556 640.879 -13352 GPRESSURE: 2520100 947.664 -29.9758 -164.235 196.29 645.793 196.29 -249.872 345.777 -1227.45 PRESSAVG: 2520100 537.783 9.08647 -80.2342 9.08647 546.498 143.95 -70.136 135.975 -1114.87 GPRESSAVG: 2520100 542.036 6.50251 -74.6934 13.8405 541.755 134.502 -74.4762 138.338 -1113.74 ENERGY: 2520100 6430.6790 12087.7732 5001.2318 258.1654 -113675.3125 1133.9643 1.0578 0.0000 34862.0628 -53900.3782 305.4397 -88762.4411 -53720.4465 306.0618 -12123.4416 122.0022 454532.5669 -10.1956 -9.9821 SMD 2520200 -18.6632 -5.33632 -19.676 0 0 -51.4247 PRESSURE: 2520200 -11693.3 33.7287 -198.919 33.7287 -11404.4 -9.73436 -207.074 0.400125 -13029.2 GPRESSURE: 2520200 878.466 53.4281 9.57639 -75.5728 1046.97 -203.136 96.8146 7.41324 -586.937 PRESSAVG: 2520200 555.825 -7.89627 -38.21 -7.89627 571.271 79.2159 -45.3497 80.7447 -1137.9 GPRESSAVG: 2520200 555.66 -14.2093 -43.1974 -16.161 571.842 74.4924 -37.304 79.5952 -1132.28 ENERGY: 2520200 6198.3107 12267.1373 4926.5972 251.6007 -114095.8339 1429.8078 1.5485 0.0000 35082.3010 -53938.5307 307.3693 -89020.8318 -53750.2654 306.4273 -12042.2971 446.1673 453775.9015 -3.6021 -1.5925 SMD 2520300 -18.3831 -5.21677 -20.0367 0 -0 73.5476 PRESSURE: 2520300 -12054.6 -5.18273 -64.2067 -5.18273 -12231.4 -165.217 -76.4753 -145.048 -13064.2 GPRESSURE: 2520300 415.128 -29.7857 -135.932 -13.7098 360.021 -86.639 -34.1799 46.9468 -1151.94 PRESSAVG: 2520300 567.299 -61.2663 114.345 -61.2663 528.276 75.3954 101.897 88.2577 -1098.92 GPRESSAVG: 2520300 568.387 -39.7048 113.203 -49.1327 531.871 83.4148 93.4416 98.658 -1102.87 ENERGY: 2520300 6403.3395 12103.3760 4988.9200 250.3520 -113996.8404 1450.6788 1.7849 0.0000 34862.9068 -53935.4824 305.4471 -88798.3892 -53755.2843 306.9264 -12450.0722 -125.5967 454088.9144 -1.1152 -0.8704 SMD 2520400 -18.4479 -4.87139 -19.8511 0 -0 8.72594 PRESSURE: 2520400 -12287.6 50.8241 94.0158 50.8241 -11719.5 316.971 82.205 329.697 -13090.4 GPRESSURE: 2520400 -9.46064 -56.8438 -28.9849 -11.0435 199.17 394.526 93.3518 388.492 -1298.82 PRESSAVG: 2520400 566.1 33.2366 44.789 33.2366 646.33 14.1621 31.1813 32.7552 -1072.84 GPRESSAVG: 2520400 572.473 29.4462 43.6997 29.5053 642.552 3.36036 36.6233 43.5802 -1077.56 ENERGY: 2520400 6377.8390 12217.4770 4995.2599 247.1936 -113818.2391 1170.8041 2.3382 0.0000 34800.9527 -54006.3745 304.9043 -88807.3273 -53818.1543 305.8922 -12365.8269 -369.7021 454423.6084 46.5287 45.8208 SMD 2520500 -18.1149 -4.94149 -19.8495 0 -0 7.80437 PRESSURE: 2520500 -12107.1 -102.88 -111.293 -102.88 -11653.1 -200.684 -117.033 -188.294 -13718.4 GPRESSURE: 2520500 370.67 -218.787 -114.209 -122.903 854.772 -42.3 -153.397 -119.008 -1279.37 PRESSAVG: 2520500 449.131 -16.9179 38.3335 -16.9179 634.732 28.9514 31.1351 41.6136 -1041.99 GPRESSAVG: 2520500 448.173 -22.7572 41.6335 -11.9415 630.929 40.5642 33.0997 21.2803 -1040.17 ENERGY: 2520500 6365.2387 12138.9026 4905.4641 251.0276 -113971.4013 1265.4585 2.3914 0.0000 34994.6188 -54048.2997 306.6011 -89042.9185 -53865.4196 305.7438 -12492.8521 -17.9774 453913.4331 13.9592 12.9774 SMD 2520600 -17.9087 -4.94565 -19.8884 0 -0 20.9958 PRESSURE: 2520600 -11722 59.333 -197.664 59.333 -11470.8 -619.417 -210.703 -600.527 -12923.8 GPRESSURE: 2520600 519.842 38.8979 -209.795 -77.5539 863.949 -327.904 -154.616 -246.408 -693.496 PRESSAVG: 2520600 452.171 6.90717 3.72455 6.90717 631.504 -150.298 -6.93561 -132.914 -1069.93 GPRESSAVG: 2520600 439.55 9.3952 12.5121 6.67488 635.273 -150.296 -5.73894 -124.432 -1070.54 ENERGY: 2520600 6349.1558 12254.0319 5001.9014 251.7012 -114000.0312 1411.0781 2.9472 0.0000 34789.1771 -53940.0384 304.8011 -88729.2155 -53754.9083 306.4965 -12038.8746 230.0983 453985.8803 4.5831 1.4278 SMD 2520700 -17.9465 -4.90753 -19.8417 0 -0 4.41638 PRESSURE: 2520700 -11866.3 -115.027 29.1134 -115.027 -11802.9 211.37 22.6835 220.909 -13426.4 GPRESSURE: 2520700 575.971 79.695 -10.2565 -358.031 734.277 143.757 -118.375 230.248 -1054.32 PRESSAVG: 2520700 448.388 -63.5285 85.4778 -63.5285 706.829 19.8126 75.617 33.7519 -1194.51 GPRESSAVG: 2520700 452.681 -50.6416 79.4221 -77.7313 710.558 16.3998 69.9159 30.1355 -1197.24 ENERGY: 2520700 6356.2225 12080.1493 4945.9124 248.2493 -114057.5640 1469.5994 1.1680 0.0000 35105.4080 -53850.8551 307.5718 -88956.2632 -53668.4465 307.0423 -12365.1864 85.3097 454317.9900 -13.0970 -11.3329 SMD 2520800 -18.3634 -5.19112 -19.9167 0 -0 30.1192 PRESSURE: 2520800 -11990.9 273.006 173.873 273.006 -12135.4 60.6935 167.265 72.7136 -12872.5 GPRESSURE: 2520800 441.74 165.574 254.317 -23.4997 431.853 153.769 36.6915 -10.5531 -1003.15 PRESSAVG: 2520800 497.639 -7.00954 25.837 -7.00954 599.203 -74.3909 18.1881 -66.1841 -1069.97 GPRESSAVG: 2520800 507.845 -19.852 19.1191 4.68707 597.107 -69.8776 18.8118 -56.0084 -1075.51 ENERGY: 2520800 6306.2965 12204.4443 4922.9720 227.4519 -113692.0894 1194.1977 0.9975 0.0000 35007.0126 -53828.7169 306.7097 -88835.7295 -53635.7125 306.7252 -12332.9194 -43.1865 456115.4734 8.9576 9.8157 SMD 2520900 -18.2382 -5.1965 -20.2841 0 -0 157.416 PRESSURE: 2520900 -11658.6 205.311 -383.793 205.311 -11920.1 128.199 -391.387 137.013 -13812.5 GPRESSURE: 2520900 489.435 -38.7405 -351.168 -104.377 461.057 55.1161 -344.406 122.206 -1697.39 PRESSAVG: 2520900 600.913 -16.5292 41.6367 -16.5292 638.025 58.6281 34.5486 69.6878 -1211.24 GPRESSAVG: 2520900 595.852 -21.1488 47.7642 -13.7847 626.882 42.3903 32.0942 64.3022 -1199.57 ENERGY: 2520900 6342.8357 12242.8316 4918.4101 238.9768 -113640.1603 1245.2467 0.3550 0.0000 34830.1647 -53821.3397 305.1602 -88651.5044 -53637.2672 306.2592 -12463.7300 -248.9674 456070.2429 9.2336 7.7202 SMD 2521000 -18.4343 -5.2026 -20.273 0 -0 153.195 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2521000 -11129.8 224.535 286.593 224.535 -11608.6 157.136 281.062 170.549 -13336 GPRESSURE: 2521000 934.839 98.6568 354.719 85.5737 546.356 39.9347 175.941 160.783 -1227.67 PRESSAVG: 2521000 661.48 15.4979 -29.8433 15.4979 598.305 -12.2136 -37.7112 -4.05444 -1218.72 GPRESSAVG: 2521000 658.301 9.62006 -21.4466 6.95172 601.252 -4.48279 -36.1252 -5.15789 -1222.16 TIMING: 2521000 CPU: 28938.4, 0.0228418/step Wall: 28938.4, 0.0228418/step, 30.0624 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2521000 6419.6228 12212.1884 5021.6340 224.3717 -114033.0491 1420.2795 0.7571 0.0000 34890.8086 -53843.3869 305.6916 -88734.1955 -53668.3745 306.3551 -12024.8200 84.5086 454835.4894 13.6883 12.4654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2521000 WRITING COORDINATES TO DCD FILE AT STEP 2521000 WRITING COORDINATES TO RESTART FILE AT STEP 2521000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2521000 FINISHED WRITING RESTART VELOCITIES SMD 2521100 -18.2197 -4.81028 -19.7937 0 0 -13.6357 PRESSURE: 2521100 -11967.9 105.448 422.254 105.448 -11861 128.474 416.301 140.246 -13965.5 GPRESSURE: 2521100 139.99 147.839 201.645 -22.3961 135.965 8.26779 18.3222 37.993 -1556.46 PRESSAVG: 2521100 708.403 -6.60127 -15.5816 -6.60127 510.733 -34.416 -20.5057 -21.347 -1264.76 GPRESSAVG: 2521100 709.063 7.10384 -23.3602 -0.94 521.264 -31.1993 -28.2355 -17.6492 -1263.75 ENERGY: 2521100 6341.8360 12153.7607 4957.6504 237.4438 -113612.9244 1087.5410 1.0232 0.0000 35024.1115 -53809.5578 306.8595 -88833.6693 -53616.2861 306.7573 -12598.1134 -426.8364 456419.0467 -15.2086 -11.1429 SMD 2521200 -18.1592 -5.054 -19.7625 0 0 -24.8366 PRESSURE: 2521200 -11975.7 -192.223 167.924 -192.223 -11291.9 -141.014 172.79 -135.067 -13657.2 GPRESSURE: 2521200 177.135 -111.168 62.2455 -28.4011 731.893 -176.577 16.3292 -123.739 -1288.15 PRESSAVG: 2521200 609.321 -75.179 34.1725 -75.179 619.744 -14.3028 31.164 -7.42094 -1275.63 GPRESSAVG: 2521200 599.081 -76.5904 35.9124 -78.2277 628.873 -8.58971 41.031 -7.2969 -1274.16 ENERGY: 2521200 6309.6911 12214.3074 4953.4012 244.1624 -113603.5824 1230.9413 0.9799 0.0000 34882.1481 -53767.9509 305.6157 -88650.0989 -53583.5362 307.1163 -12308.2685 -126.3747 455555.8714 -15.5212 -15.4017 SMD 2521300 -18.2042 -5.34242 -19.3149 0 0 -180.664 PRESSURE: 2521300 -12553.5 -54.7923 54.8823 -54.7923 -11411.7 108.49 54.9339 110.486 -14285.7 GPRESSURE: 2521300 10.6735 -5.14824 47.1725 -56.1549 696.87 201.507 -152.777 67.8122 -1724.28 PRESSAVG: 2521300 603.746 -50.188 1.77494 -50.188 681.321 -78.1802 5.06517 -76.6781 -1205.34 GPRESSAVG: 2521300 613.126 -50.8524 7.61558 -46.0844 665.845 -89.0494 -3.25546 -72.3247 -1209.83 ENERGY: 2521300 6432.5530 12224.8187 5011.4516 244.2472 -113739.8290 1260.0462 1.6899 0.0000 34927.8691 -53637.1533 306.0163 -88565.0224 -53455.8657 307.0709 -12750.3007 -338.9126 455541.8528 26.5763 23.0478 SMD 2521400 -18.311 -5.5221 -19.3766 0 0 -159.603 PRESSURE: 2521400 -11893.6 -300.993 295.763 -300.993 -11741.6 -195.089 299.966 -194.474 -13587.1 GPRESSURE: 2521400 409.899 -148.971 181.201 -317.614 611.566 -40.6811 8.46408 17.1976 -1284.2 PRESSAVG: 2521400 510.145 -123.89 -23.6224 -123.89 617.542 -33.1461 -22.6113 -30.9158 -1134.31 GPRESSAVG: 2521400 503.983 -127.505 -29.6817 -125.277 624.268 -38.8753 -20.2603 -34.6897 -1136.64 ENERGY: 2521400 6358.3165 12195.9756 4963.4427 245.2020 -113657.7011 1193.8506 1.3984 0.0000 35068.8387 -53630.6767 307.2514 -88699.5153 -53445.4524 307.8342 -12407.3962 -87.5785 456054.7848 -2.2073 -2.7954 SMD 2521500 -18.3793 -5.33536 -19.6608 0 0 -61.2057 PRESSURE: 2521500 -11654.8 -40.9559 -67.8393 -40.9559 -11685.2 -13.7409 -51.6231 -12.8981 -13593.4 GPRESSURE: 2521500 370.778 35.4157 61.2496 145.615 549.799 -31.4633 78.112 16.0037 -1447.12 PRESSAVG: 2521500 467.46 -91.6979 -61.2759 -91.6979 691.117 37.6967 -50.9439 39.4073 -1176.84 GPRESSAVG: 2521500 473 -90.9136 -48.0518 -95.3469 684.526 48.8921 -40.4002 33.49 -1175.65 ENERGY: 2521500 6332.0673 12210.6742 4980.4944 249.2928 -113690.9161 1332.4224 1.3904 0.0000 35061.9225 -53522.6521 307.1908 -88584.5746 -53340.8681 307.7707 -12311.1470 -175.5154 456664.2654 -6.0883 -6.0401 SMD 2521600 -18.6905 -5.07845 -19.9508 0 -0 39.1711 PRESSURE: 2521600 -11191.3 -218.615 312.598 -218.615 -11730.1 -134.16 323.358 -132.389 -13140 GPRESSURE: 2521600 669.883 -26.7942 296.434 -62.3127 430.821 -101.014 110.567 -236.382 -964.861 PRESSAVG: 2521600 637.222 -99.7276 50.828 -99.7276 659.872 -139.963 63.6902 -141.412 -1298.89 GPRESSAVG: 2521600 630.056 -90.1607 40.6219 -91.6208 667.313 -145.324 60.9965 -138.25 -1293.82 ENERGY: 2521600 6315.8693 12159.6190 4990.1548 253.3954 -113480.7901 1229.9708 1.2673 0.0000 35023.4449 -53507.0686 306.8536 -88530.5135 -53322.3666 307.5362 -12020.4698 45.2812 455350.6892 -0.5979 1.1824 SMD 2521700 -18.9985 -5.4032 -19.8957 0 -0 19.699 PRESSURE: 2521700 -11737.6 0.632565 10.5341 0.632565 -11441.8 -406.091 22.9014 -407.133 -13328.4 GPRESSURE: 2521700 393.08 -135.768 13.0089 34.466 716.591 -169.399 79.8247 -260.08 -1129.8 PRESSAVG: 2521700 585.039 -57.3307 -40.0015 -57.3307 720.604 -81.3954 -28.8235 -79.6404 -1212.08 GPRESSAVG: 2521700 593.624 -66.871 -43.5969 -66.1742 717.885 -76.1543 -32.0091 -84.9262 -1218.3 ENERGY: 2521700 6262.7213 12121.5018 5059.8272 251.1413 -113492.8421 1197.3532 1.8110 0.0000 35108.4084 -53490.0779 307.5980 -88598.4863 -53302.8941 307.2087 -12169.2726 -6.7112 455259.8280 31.1881 31.0701 SMD 2521800 -18.8248 -5.61929 -20.1836 0 -0 119.375 PRESSURE: 2521800 -11770.6 -132.194 -65.9065 -132.194 -11759.4 160.047 -61.6763 163.785 -14208.4 GPRESSURE: 2521800 183.365 -168.07 2.04266 -55.7352 524.073 129.727 -75.2636 -65.2091 -1730.56 PRESSAVG: 2521800 578.004 -116.995 39.4286 -116.995 714.683 -152.834 51.621 -153.827 -1289.31 GPRESSAVG: 2521800 580.485 -112.729 38.7657 -110.067 712.824 -153.255 33.35 -142.193 -1290.5 ENERGY: 2521800 6431.4391 12162.6989 4982.9167 251.0260 -113560.1203 1175.6757 1.7156 0.0000 34939.8284 -53614.8199 306.1210 -88554.6483 -53433.9622 306.9071 -12579.4623 -341.0420 455167.7604 1.1253 0.9357 SMD 2521900 -18.6121 -5.48019 -20.0356 0 -0 67.6005 PRESSURE: 2521900 -11165.8 -214.793 147.287 -214.793 -11244.3 -103.929 148.604 -116.982 -13651.7 GPRESSURE: 2521900 901.656 -87.6152 113.832 -42.25 948.48 -194.062 209.196 -274.79 -1302.68 PRESSAVG: 2521900 551.836 11.1659 -46.7849 11.1659 735.387 -66.4903 -45.0109 -70.7564 -1275.92 GPRESSAVG: 2521900 557.844 -3.31802 -47.7105 6.49158 736.638 -69.1441 -25.2721 -72.2717 -1274.28 ENERGY: 2521900 6290.4661 12228.3616 5010.6107 225.1953 -113534.1902 1271.3514 1.0322 0.0000 35053.3752 -53453.7976 307.1159 -88507.1729 -53272.5993 307.9283 -12020.6212 182.4858 455077.3676 3.7686 6.7352 SMD 2522000 -18.3079 -5.57562 -19.8813 0 -0 13.6668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2522000 -11509 -16.7624 48.3489 -16.7624 -11561.2 -288.235 51.0522 -298.781 -13523.1 GPRESSURE: 2522000 773.233 -30.2139 69.589 -83.547 1095.79 -235.422 79.9431 -123.292 -1117.87 PRESSAVG: 2522000 546.178 -59.5383 77.5882 -59.5383 687.323 -56.1242 78.3863 -67.8333 -1203.37 GPRESSAVG: 2522000 538.381 -52.4884 82.714 -57.7204 688.212 -54.5213 70.8705 -69.2679 -1207.99 TIMING: 2522000 CPU: 28961.3, 0.0229123/step Wall: 28961.3, 0.0229123/step, 30.1488 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2522000 6279.9937 12252.7759 4956.1717 237.7584 -113519.1865 1240.0346 1.3804 0.0000 34998.3186 -53552.7532 306.6335 -88551.0718 -53368.9216 307.4940 -12197.7614 250.3839 454626.9401 10.0430 6.2007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2522000 WRITING COORDINATES TO DCD FILE AT STEP 2522000 WRITING COORDINATES TO RESTART FILE AT STEP 2522000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2522000 FINISHED WRITING RESTART VELOCITIES SMD 2522100 -18.5181 -5.7555 -19.863 0 -0 6.95689 PRESSURE: 2522100 -11619.8 -181.287 12.4108 -181.287 -11363.5 -302.24 24.432 -317.316 -12967.3 GPRESSURE: 2522100 736.675 -131.281 63.3115 -189.498 1072.5 -173.19 -4.54343 -383.965 -881.231 PRESSAVG: 2522100 477.113 -75.736 4.6968 -75.736 603.287 -54.6948 12.668 -69.5928 -1198.96 GPRESSAVG: 2522100 469.461 -79.6098 2.75215 -70.1823 609.123 -56.9932 12.0026 -77.4852 -1196.95 ENERGY: 2522100 6244.1546 12219.0676 5012.1036 242.4608 -113807.0119 1373.5994 3.1724 0.0000 35230.1943 -53482.2592 308.6651 -88712.4535 -53293.9571 307.9952 -11983.5489 309.3148 454254.3486 -39.5199 -39.4565 SMD 2522200 -18.705 -5.99119 -19.8259 0 0 -6.28313 PRESSURE: 2522200 -11551.5 132.034 103.962 132.034 -11101.4 163.427 115.769 156.159 -12958.1 GPRESSURE: 2522200 666.5 93.3239 205.357 -36.5636 1136.24 28.6683 226.733 -116.039 -904.084 PRESSAVG: 2522200 394.055 -38.3246 -49.7493 -38.3246 748.257 -59.7406 -38.3084 -71.3517 -1183.07 GPRESSAVG: 2522200 398.413 -34.361 -47.5672 -41.0999 740.399 -62.0172 -38.7125 -68.8071 -1181.06 ENERGY: 2522200 6355.0040 12201.2897 4985.5118 238.5971 -113702.7437 1432.9068 0.9598 0.0000 35058.7469 -53429.7275 307.1629 -88488.4744 -53247.3292 308.2648 -11870.3268 299.5505 454886.8118 -13.5859 -14.0815 SMD 2522300 -18.5257 -5.84472 -19.5386 0 0 -106.435 PRESSURE: 2522300 -12188.4 146.781 -190.832 146.781 -11983.8 203.435 -170.947 181.169 -14052.4 GPRESSURE: 2522300 120.087 -18.2803 -138.016 22.5131 462.512 178.287 -104.626 119.715 -1896.68 PRESSAVG: 2522300 481.949 -150.318 -36.1937 -150.318 889.582 -25.7345 -23.9342 -40.6429 -1161.56 GPRESSAVG: 2522300 486.365 -148.491 -35.3814 -166.845 889.653 -22.978 -23.0726 -35.1303 -1161.92 ENERGY: 2522300 6315.0526 12311.1244 5035.3607 238.8709 -113381.4128 982.9408 2.4609 0.0000 35045.5330 -53450.0696 307.0472 -88495.6026 -53256.8909 307.4448 -12741.5370 -438.0274 455206.0511 69.9893 71.3645 SMD 2522400 -18.7467 -5.11945 -19.5707 0 0 -95.6446 PRESSURE: 2522400 -11788.1 -269.059 -158.364 -269.059 -11507.7 227.897 -143.202 198.177 -13283.8 GPRESSURE: 2522400 417.982 -127.665 41.5889 -96.6892 726.968 119.798 61.9615 -0.539748 -1089.54 PRESSAVG: 2522400 439.618 -112.143 -68.1325 -112.143 771.337 -94.2783 -51.4423 -119.462 -1172.25 GPRESSAVG: 2522400 442.158 -108.365 -73.2243 -91.8371 773.214 -93.3055 -50.0464 -127.968 -1177.24 ENERGY: 2522400 6329.1507 12284.4296 5028.6609 252.2042 -113646.3472 1111.6472 3.1362 0.0000 35211.7431 -53425.3753 308.5034 -88637.1184 -53239.0330 308.0934 -12193.1943 18.4696 454488.7833 12.9024 12.7125 SMD 2522500 -18.66 -5.01415 -20.1283 0 -0 97.7201 PRESSURE: 2522500 -11740.5 -36.0295 -54.7583 -36.0295 -11250.9 -96.4269 -47.9838 -129.212 -13192.3 GPRESSURE: 2522500 654.23 -52.478 25.9859 93.1024 741.126 -16.0657 61.2561 7.41126 -1069.81 PRESSAVG: 2522500 504.149 -39.7146 21.7395 -39.7146 745.688 -49.3436 32.5561 -79.3463 -1216.42 GPRESSAVG: 2522500 498.848 -37.3003 22.7009 -41.7606 739.654 -50.4077 34.0863 -78.2509 -1211.35 ENERGY: 2522500 6357.7318 12237.9318 4999.0299 253.2397 -113978.9003 1506.1892 2.9831 0.0000 35274.4565 -53347.3384 309.0528 -88621.7949 -53158.0459 309.1754 -12061.2134 108.5147 454367.8196 11.1401 9.0523 SMD 2522600 -18.7615 -4.91365 -20.3656 0 -0 179.821 PRESSURE: 2522600 -11959.9 -412.076 -44.4483 -412.076 -11448.6 -80.3441 -38.9258 -96.2035 -13424.6 GPRESSURE: 2522600 374.007 -302.903 128.87 -284.624 767.007 40.1634 190.322 40.1762 -1479.07 PRESSAVG: 2522600 555.12 -218.611 -6.63158 -218.611 705.219 -103.045 0.00550803 -127.227 -1274.38 GPRESSAVG: 2522600 555.931 -227.387 3.04816 -228.808 705.937 -96.323 -7.36443 -121.448 -1277.63 ENERGY: 2522600 6342.0476 12232.1062 4960.5226 246.4906 -113538.3340 1284.4580 1.3723 0.0000 35071.1866 -53400.1500 307.2719 -88471.3366 -53215.4090 308.7105 -12277.6986 -112.6839 454891.3954 -4.6812 -5.2548 SMD 2522700 -18.805 -4.79029 -19.9351 0 -0 29.8959 PRESSURE: 2522700 -11718.6 -104.85 -810.881 -104.85 -11394.1 -284.787 -794.202 -303.303 -13147.5 GPRESSURE: 2522700 385.557 -25.9316 -432.476 19.4913 888.666 -150.449 -356.793 -35.183 -1030.5 PRESSAVG: 2522700 447.312 -41.0928 -25.2892 -41.0928 724.173 -31.5681 -12.7482 -50.2974 -1213.7 GPRESSAVG: 2522700 439.816 -37.1984 -23.5921 -39.6143 730.828 -46.2811 -4.26825 -54.6512 -1207.62 ENERGY: 2522700 6343.6041 12169.6308 4970.6212 255.1128 -113422.4342 1072.5583 2.0026 0.0000 35121.3119 -53487.5926 307.7111 -88608.9045 -53302.0070 308.1020 -12086.7269 81.2401 454002.6078 -14.0715 -12.3266 SMD 2522800 -18.6051 -4.62443 -20.339 0 -0 169.89 PRESSURE: 2522800 -11444.5 -220.325 -445.42 -220.325 -11386 -358.362 -442.671 -360.9 -13023.7 GPRESSURE: 2522800 767.638 -295.794 -199.642 -164.975 842.916 -294.39 -96.7542 -329.123 -872.326 PRESSAVG: 2522800 424.825 -92.1894 -204.116 -92.1894 594.316 -75.1966 -183.5 -90.4782 -1025.69 GPRESSAVG: 2522800 424.441 -95.2978 -212.161 -90.0525 593.07 -77.3418 -181.403 -84.7266 -1030.19 ENERGY: 2522800 6314.9856 12295.7659 4934.4880 243.3019 -113467.1072 1149.5483 0.4164 0.0000 35046.1779 -53482.4233 307.0528 -88528.6012 -53297.3275 308.8676 -11951.4256 246.0757 453734.6622 -2.1818 -4.2261 SMD 2522900 -18.5747 -4.48125 -20.3884 0 -0 186.679 PRESSURE: 2522900 -11677.3 3.44395 -358.332 3.44395 -11791.3 -313.406 -349.396 -322.198 -13064.8 GPRESSURE: 2522900 544.937 -161.344 -44.9198 -18.5692 415.355 -45.8053 -130.877 -215.821 -930.862 PRESSAVG: 2522900 399.146 -48.6435 -42.0199 -48.6435 626.283 -7.13271 -22.164 -24.0044 -1078.49 GPRESSAVG: 2522900 408.354 -47.8044 -40.3619 -57.3078 632.722 -1.22854 -21.7844 -39.8468 -1081.49 ENERGY: 2522900 6369.1225 12176.3512 4988.0392 237.0264 -113519.3113 1207.0984 0.3443 0.0000 35066.1543 -53475.1750 307.2278 -88541.3294 -53293.5587 307.7987 -12177.7567 9.8099 454431.1082 -17.6860 -13.4707 SMD 2523000 -18.4066 -4.30004 -20.4 0 -0 190.356 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2523000 -12139.6 -188.214 -14.9581 -188.214 -11538.1 -311.336 -6.90855 -311.01 -13288 GPRESSURE: 2523000 36.0247 -78.8885 98.1392 -29.018 503.078 -266.93 126.972 -215.511 -1319.32 PRESSAVG: 2523000 373.63 -159.327 25.3798 -159.327 657.711 -93.1846 41.8234 -105.305 -1149.68 GPRESSAVG: 2523000 375.646 -155.776 25.3325 -154.029 655.345 -88.3182 32.9589 -85.9993 -1145.01 TIMING: 2523000 CPU: 28984.2, 0.0228819/step Wall: 28984.2, 0.0228819/step, 30.1024 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2523000 6277.2918 12344.5124 5018.1111 255.6575 -113462.0460 1088.5199 0.6740 0.0000 35123.7071 -53353.5722 307.7321 -88477.2793 -53160.1511 307.5035 -12321.9119 -260.0729 455896.0724 -39.4454 -38.0057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2523000 WRITING COORDINATES TO DCD FILE AT STEP 2523000 WRITING COORDINATES TO RESTART FILE AT STEP 2523000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2523000 FINISHED WRITING RESTART VELOCITIES SMD 2523100 -18.4472 -4.35578 -20.1529 0 -0 104.167 PRESSURE: 2523100 -11949.6 -1.21519 98.4549 -1.21519 -11779.6 103.805 109.169 103.477 -13540.3 GPRESSURE: 2523100 328.877 -44.8527 -53.4055 120.22 829.319 15.3983 -140.638 -9.91329 -1061.59 PRESSAVG: 2523100 384.46 -54.3941 -65.4203 -54.3941 693.126 18.8966 -58.9718 18.8941 -1157.44 GPRESSAVG: 2523100 378.208 -55.1786 -68.3614 -41.9071 698.818 13.6643 -54.7813 10.9665 -1163.18 ENERGY: 2523100 6337.2020 12252.5955 4986.7908 250.6623 -113438.4713 1084.4897 1.7124 0.0000 35233.3374 -53291.6812 308.6926 -88525.0187 -53095.1949 307.4672 -12423.1493 32.2013 454998.2596 -26.6194 -28.7172 SMD 2523200 -18.528 -4.4717 -20.0448 0 -0 66.2898 PRESSURE: 2523200 -11772.4 -7.82531 248.704 -7.82531 -11692.2 -266.179 261.541 -263.315 -12924.9 GPRESSURE: 2523200 531.249 84.9872 41.5383 70.5842 603.428 -142.045 152.836 -7.1981 -947.891 PRESSAVG: 2523200 438.33 -58.8892 114.36 -58.8892 638.621 -105.411 123.686 -101.027 -1089.16 GPRESSAVG: 2523200 439.043 -50.8881 113.813 -66.6984 631.197 -100.597 121.115 -92.9171 -1086.79 ENERGY: 2523200 6376.9445 12410.7175 4992.3804 235.3460 -113414.5370 1042.5942 2.5677 0.0000 35146.2912 -53207.6956 307.9299 -88353.9867 -53024.0805 308.7702 -12129.8346 62.2618 455811.3424 -4.0713 -5.5174 LDB: ============= START OF LOAD BALANCING ============== 28996.4 LDB: ============== END OF LOAD BALANCING =============== 28996.4 SMD 2523300 -18.4856 -4.3898 -19.9719 0 -0 40.5939 PRESSURE: 2523300 -11832.9 72.4807 -28.6374 72.4807 -11810.9 69.1321 -21.4519 70.1558 -13007.5 GPRESSURE: 2523300 287.575 81.5184 102.73 -96.3388 492.751 24.9028 11.2285 -175.863 -1038.64 PRESSAVG: 2523300 521.486 -142.412 -35.5306 -142.412 657.942 10.0818 -22.8269 9.78758 -1094.7 GPRESSAVG: 2523300 522.554 -146.01 -36.425 -148.724 653.123 8.42827 -19.8722 -7.35055 -1097.58 ENERGY: 2523300 6441.5882 12453.6030 5010.0336 266.0406 -113291.6973 998.7523 2.3788 0.0000 34961.0567 -53158.2442 306.3070 -88119.3009 -52972.7931 308.4505 -12217.0778 -86.1060 454222.7883 28.2433 26.0322 LDB: ============= START OF LOAD BALANCING ============== 28998.7 LDB: TIME 28998.7 LOAD: AVG 1.50715 MAX 1.54293 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22487 LDB: TIME 28998.7 LOAD: AVG 1.50715 MAX 1.54293 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22487 LDB: ============== END OF LOAD BALANCING =============== 28998.7 SMD 2523400 -18.0389 -4.58088 -19.955 0 -0 34.4047 PRESSURE: 2523400 -11859 -525.83 227.921 -525.83 -11675.4 321.816 242.666 318.386 -12520.5 GPRESSURE: 2523400 514.295 -403.243 273.468 -263.385 611.046 84.3451 230.675 27.3026 -675.005 PRESSAVG: 2523400 495.674 -170.09 21.9847 -170.09 587.744 32.441 29.4559 31.0793 -1155.86 GPRESSAVG: 2523400 491.26 -176.885 24.2858 -166.072 589.634 23.5733 26.1253 38.2358 -1151.26 ENERGY: 2523400 6414.3173 12329.7636 4998.0203 248.7035 -113531.0943 1217.7016 1.6009 0.0000 35218.2753 -53102.7118 308.5606 -88320.9871 -52920.7378 308.9177 -12018.3118 150.1118 454462.0496 -24.1465 -23.4538 SMD 2523500 -17.8921 -4.66276 -20.5158 0 -0 228.865 PRESSURE: 2523500 -11462.5 97.5627 138.624 97.5627 -11583.2 -275.904 148.38 -270.308 -12579.8 GPRESSURE: 2523500 636.316 61.6036 72.2417 118.213 469.537 -3.48878 56.866 -45.8949 -803.714 PRESSAVG: 2523500 503.316 -151.645 161.275 -151.645 679.476 -31.2229 173.054 -30.7792 -1265.5 GPRESSAVG: 2523500 509.557 -149.64 155.897 -150.551 682.016 -18.7211 180.245 -20.2132 -1272.17 ENERGY: 2523500 6383.6153 12371.6966 4974.3168 254.3557 -113422.1527 1090.2488 1.5122 0.0000 35343.0632 -53003.3440 309.6539 -88346.4072 -52817.8432 309.4280 -11875.1693 100.7128 455180.0187 -27.5684 -26.8650 SMD 2523600 -18.5069 -4.42355 -20.524 0 -0 231.35 PRESSURE: 2523600 -11273 -261.991 125.903 -261.991 -11300.4 -106.979 131.972 -106.064 -13332.2 GPRESSURE: 2523600 583.835 -86.1959 22.0451 -271.328 1122.9 -164.088 72.4673 -59.019 -972.999 PRESSAVG: 2523600 472.536 -109.051 82.5016 -109.051 767.769 -44.9167 88.5917 -38.4221 -1248.2 GPRESSAVG: 2523600 471.213 -106.425 81.6084 -113.002 769.028 -37.5576 74.0544 -33.6203 -1241.58 ENERGY: 2523600 6377.6147 12278.6804 4962.5866 242.0078 -113292.5618 1108.4545 0.4015 0.0000 35383.7953 -52939.0212 310.0108 -88322.8165 -52751.4953 309.5821 -11968.5117 244.5771 454558.1364 -2.6313 -0.4452 SMD 2523700 -18.4606 -4.30164 -20.0825 0 -0 77.6502 PRESSURE: 2523700 -11449.6 -337.101 46.5395 -337.101 -11706.2 83.5838 69.3801 75.4796 -13509.5 GPRESSURE: 2523700 436.783 -134.557 -29.0863 -192.605 607.487 197.07 -181.089 4.37076 -1277.04 PRESSAVG: 2523700 520.227 -116.976 75.5727 -116.976 824.742 -29.4388 87.552 -32.9468 -1285.79 GPRESSAVG: 2523700 516.672 -118.766 74.2727 -118.837 826.942 -46.2655 95.8531 -42.5211 -1279.58 ENERGY: 2523700 6358.8207 12293.8312 4971.9196 254.8040 -113175.0727 943.2406 1.0133 0.0000 35459.0437 -52892.3997 310.6701 -88351.4434 -52700.0870 309.6931 -12221.7488 -77.5915 455649.1013 19.7274 21.3447 SMD 2523800 -18.7425 -5.28214 -19.7868 0 0 -25.4264 PRESSURE: 2523800 -11736.8 74.8947 5.63384 74.8947 -11884.8 -370.157 20.6525 -375.669 -12966.8 GPRESSURE: 2523800 581.622 169.905 45.5348 38.5386 572.167 -196.931 69.0055 -112.585 -995.786 PRESSAVG: 2523800 465.392 -159.099 40.5455 -159.099 684.822 -34.3337 62.1288 -41.2294 -1166.12 GPRESSAVG: 2523800 480.654 -161.181 42.783 -148.43 670.722 -25.0713 62.5443 -37.2576 -1171.57 ENERGY: 2523800 6371.0803 12333.6770 4961.4111 250.6081 -113252.1433 1094.0310 1.4752 0.0000 35294.8128 -52945.0478 309.2312 -88239.8606 -52752.5088 309.9297 -12196.1326 52.6675 455762.7662 -5.3012 -6.7304 SMD 2523900 -18.8736 -5.65823 -20.077 0 -0 75.0422 PRESSURE: 2523900 -12360.8 -299.873 -314.352 -299.873 -11691.7 -23.4987 -298.345 -30.6692 -13605.5 GPRESSURE: 2523900 274.826 -372.361 -381.029 -65.9338 407.945 -113.951 -384.985 52.9515 -1365.19 PRESSAVG: 2523900 477.321 -101.985 19.682 -101.985 729.822 -38.4448 35.643 -43.5471 -1136.14 GPRESSAVG: 2523900 473.105 -92.771 17.2659 -111.664 739.85 -37.5475 30.3105 -48.3329 -1141.82 ENERGY: 2523900 6466.2254 12238.6881 4930.4168 235.8904 -113496.8533 1090.5863 2.1896 0.0000 35588.8995 -52943.9573 311.8078 -88532.8568 -52761.6110 309.6532 -12552.6959 -227.4743 455933.0755 23.6680 23.7105 SMD 2524000 -18.6088 -5.18083 -19.9509 0 -0 30.8967 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2524000 -12260.7 52.7128 -96.313 52.7128 -11180.9 -387.827 -77.4213 -389.428 -13930.5 GPRESSURE: 2524000 -37.3081 54.2716 -266.359 252.959 668.525 -256.039 50.6126 -289.928 -1637.56 PRESSAVG: 2524000 473.473 -145.36 -126.448 -145.36 777.22 -43.6553 -107.386 -48.9601 -1188.4 GPRESSAVG: 2524000 454.665 -144.578 -128.036 -149.153 772.561 -50.2442 -94.2955 -47.6796 -1185.71 TIMING: 2524000 CPU: 29007.2, 0.0229302/step Wall: 29007.2, 0.0229302/step, 30.1596 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2524000 6437.3574 12305.0284 4950.1577 255.2453 -112768.5075 774.5793 1.7100 0.0000 35197.6221 -52846.8074 308.3797 -88044.4295 -52658.5822 309.3077 -12457.3661 -335.4482 455998.8986 20.7627 13.8399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2524000 WRITING COORDINATES TO DCD FILE AT STEP 2524000 WRITING COORDINATES TO RESTART FILE AT STEP 2524000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2524000 FINISHED WRITING RESTART VELOCITIES SMD 2524100 -18.6473 -4.94572 -19.7477 0 0 -40.0655 PRESSURE: 2524100 -11652.1 -439.794 -162.235 -439.794 -10744.3 -447.491 -145.966 -450.37 -13359.8 GPRESSURE: 2524100 438.697 -240.954 -104.026 -260.616 781.283 -167.026 -111.062 -145.958 -1140.53 PRESSAVG: 2524100 423.315 -39.4557 -91.9643 -39.4557 779.52 -124.825 -74.2557 -126.056 -1238.18 GPRESSAVG: 2524100 431.713 -43.8493 -88.3492 -28.5946 776.048 -121.993 -73.7705 -120.53 -1242.86 ENERGY: 2524100 6345.8812 12309.7355 5003.1753 236.0775 -112960.4485 826.1424 1.4889 0.0000 35425.9589 -52811.9888 310.3802 -88237.9477 -52622.4971 309.8957 -11918.7246 26.4822 455443.2890 -11.7817 -11.6995 SMD 2524200 -18.8627 -5.06091 -19.5528 0 0 -108.127 PRESSURE: 2524200 -11645 -209.798 -4.6147 -209.798 -11129.5 -152.488 20.8605 -154.724 -13695 GPRESSURE: 2524200 555.838 91.7245 59.99 -93.2714 534.852 -126.49 38.6139 -70.9511 -1344.3 PRESSAVG: 2524200 483.781 -103.492 -57.2073 -103.492 831.842 -69.202 -35.3028 -70.5705 -1303.1 GPRESSAVG: 2524200 490.655 -111.904 -51.8426 -94.4436 838.266 -60.1946 -35.9499 -79.8931 -1298.88 ENERGY: 2524200 6552.6630 12149.6742 4986.6736 235.5204 -113195.2762 1134.4600 1.2287 0.0000 35299.4336 -52835.6228 309.2717 -88135.0563 -52648.4523 309.9432 -12156.5200 -84.5354 454196.6904 4.1725 10.0145 SMD 2524300 -18.9175 -5.15904 -19.6764 0 0 -65.5324 PRESSURE: 2524300 -11443.3 78.8274 -230.835 78.8274 -11248.6 -300.943 -211.739 -300.099 -13358.1 GPRESSURE: 2524300 863.396 63.2624 -253.826 197.512 938.083 -324.66 -113.576 -432.532 -970.3 PRESSAVG: 2524300 433.591 -110.426 -52.7185 -110.426 749.815 -194.253 -33.6799 -191.261 -1198.27 GPRESSAVG: 2524300 428.901 -103.329 -53.1569 -116.879 759.738 -201.493 -40.845 -193.355 -1190.58 ENERGY: 2524300 6463.5847 12327.2177 5062.8983 260.1007 -113304.5571 1198.4112 0.7441 0.0000 35126.1624 -52865.4380 307.7536 -87991.6004 -52684.2016 309.6426 -12016.6535 277.0595 454416.2368 -4.9565 -0.6478 SMD 2524400 -18.7852 -5.12014 -19.7337 0 0 -45.972 PRESSURE: 2524400 -12013.8 -204.734 -327.689 -204.734 -11759.4 -30.5175 -310.611 -29.1674 -13196.3 GPRESSURE: 2524400 604.559 -30.4729 -454.444 101.497 569.92 -52.4001 -131.889 -162.047 -1019.7 PRESSAVG: 2524400 402.539 -138.76 -97.4749 -138.76 736.133 -133.72 -83.1571 -133.21 -1138.91 GPRESSAVG: 2524400 403.363 -141.344 -98.5227 -134.913 733.67 -136.022 -74.2464 -131.032 -1140.18 ENERGY: 2524400 6321.3238 12195.0991 5024.3967 247.3448 -113091.1498 1121.3942 1.0599 0.0000 35355.2919 -52825.2394 309.7611 -88180.5313 -52631.3128 309.0935 -12323.1694 51.5923 455981.0366 -0.0776 -1.0497 SMD 2524500 -18.9894 -5.38869 -19.4343 0 0 -150.334 PRESSURE: 2524500 -12193.6 -349.324 -336.886 -349.324 -11396.2 249.005 -315.669 235.61 -13105.6 GPRESSURE: 2524500 253.244 -231.952 -274.052 -272.851 811.535 -10.1684 -227.617 124.594 -945.413 PRESSAVG: 2524500 434.141 -44.9031 -9.75066 -44.9031 686.637 -166.048 8.16298 -170.91 -1178.5 GPRESSAVG: 2524500 427.488 -50.6104 -16.3366 -56.3444 682.599 -164.573 14.4398 -158.731 -1183.76 ENERGY: 2524500 6402.7994 12363.5688 4973.3312 237.8908 -112984.5082 982.2168 2.0691 0.0000 35218.9450 -52803.6870 308.5665 -88022.6320 -52618.0436 309.3582 -12231.7979 39.7885 456415.5790 -19.2395 -24.5562 SMD 2524600 -19.197 -5.45887 -19.3309 0 0 -186.569 PRESSURE: 2524600 -11553.1 70.4221 -249.136 70.4221 -11520.6 117.124 -211.001 104.725 -13569.8 GPRESSURE: 2524600 717.472 98.6258 -21.1748 53.519 627.633 -4.67632 -92.6483 -92.1049 -1297.01 PRESSAVG: 2524600 419.08 -81.9852 -151.377 -81.9852 859.044 -6.92003 -122.868 -17.2861 -1280.23 GPRESSAVG: 2524600 421.67 -74.9326 -145.942 -83.3122 855.901 -3.1509 -136.852 -28.1756 -1284.46 ENERGY: 2524600 6390.2980 12263.2533 5045.1394 250.8491 -113219.3503 1264.7747 0.9624 0.0000 35211.0719 -52793.0015 308.4975 -88004.0734 -52609.6739 310.2394 -12214.4777 16.0300 455537.4643 -0.7031 -2.2976 SMD 2524700 -18.9378 -5.43477 -19.223 0 0 -224.413 PRESSURE: 2524700 -11683.3 -82.8295 -550.358 -82.8295 -11342.2 -114.157 -528.65 -111.644 -13638.5 GPRESSURE: 2524700 307.363 -188.865 -504.585 -138.249 871.325 -90.6465 -339.404 -124.497 -1349.63 PRESSAVG: 2524700 521.562 -2.66962 -34.5762 -2.66962 852.968 -56.3427 -8.87827 -59.3653 -1353.71 GPRESSAVG: 2524700 523.93 -4.06522 -34.4832 -0.667534 849.566 -60.756 -7.93596 -51.5623 -1352.12 ENERGY: 2524700 6302.0703 12372.8963 5024.7333 242.0755 -113229.2211 1171.0029 1.5365 0.0000 35295.7873 -52819.1190 309.2397 -88114.9063 -52627.9625 309.4777 -12221.3412 -56.9816 455341.7128 6.9418 7.1263 SMD 2524800 -18.8506 -5.08842 -19.8124 0 0 -20.0164 PRESSURE: 2524800 -11188.3 -31.8615 -95.0565 -31.8615 -12093.1 53.6785 -77.547 57.1344 -13321.9 GPRESSURE: 2524800 768.633 -157.765 -188.164 101.094 487.802 57.8252 -216.463 -29.7778 -1003.79 PRESSAVG: 2524800 552.458 -87.3356 -92.221 -87.3356 667.7 -107.673 -60.1637 -112.556 -1316.39 GPRESSAVG: 2524800 553.909 -95.1618 -95.6113 -85.5386 678.993 -106.346 -52.6715 -120.13 -1317.15 ENERGY: 2524800 6438.9610 12242.7682 5026.7485 235.6469 -113275.1529 1223.1372 1.6820 0.0000 35316.5445 -52789.6646 309.4216 -88106.2091 -52608.6681 309.2631 -12201.1038 84.2159 455224.1678 -32.0787 -28.0832 SMD 2524900 -18.6619 -5.49731 -19.8649 0 0 -2.12269 PRESSURE: 2524900 -12134 -197.453 -108.333 -197.453 -12048.1 -140.235 -86.2809 -142.532 -13838.2 GPRESSURE: 2524900 128.37 -109.01 -75.9013 -222.531 364.176 -154.05 -343.962 -129.353 -1595.91 PRESSAVG: 2524900 626.133 -151.664 -37.4157 -151.664 709.217 -15.9979 -18.5624 -11.1117 -1276.82 GPRESSAVG: 2524900 622.842 -141.249 -38.9479 -162.824 693.769 -17.8192 -26.4085 -12.5296 -1265.1 ENERGY: 2524900 6451.1230 12265.1038 5028.7063 266.4584 -113139.7772 989.7123 1.8858 0.0000 35447.4022 -52689.3854 310.5681 -88136.7876 -52504.4829 310.6717 -12673.4407 -367.7894 454937.6578 19.5098 17.1694 SMD 2525000 -18.64 -5.77411 -19.9831 0 -0 38.6065 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2525000 -11620.4 125.038 107.968 125.038 -11334.5 157.646 124.75 162.824 -13067.9 GPRESSURE: 2525000 804.107 -93.1859 82.2414 -206.714 1092.99 -5.55318 150.663 19.9871 -728.339 PRESSAVG: 2525000 497.076 -105.38 -30.6108 -105.38 726.043 38.2634 -11.2285 40.9096 -1247.79 GPRESSAVG: 2525000 502.994 -114.673 -25.4917 -90.3302 727.296 46.0008 -12.5378 42.7115 -1248.16 TIMING: 2525000 CPU: 29030.1, 0.0229221/step Wall: 29030.1, 0.0229221/step, 30.1426 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2525000 6399.1401 12361.0197 4967.6464 255.3025 -113412.0550 1214.5223 1.1919 0.0000 35439.3961 -52773.8361 310.4979 -88213.2321 -52594.0156 310.8404 -12007.6078 389.5855 454126.6366 -8.2242 -5.9555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2525000 WRITING COORDINATES TO DCD FILE AT STEP 2525000 WRITING COORDINATES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART VELOCITIES SMD 2525100 -18.8723 -5.48164 -20.2943 0 -0 146.358 PRESSURE: 2525100 -12035.2 263.626 -63.7401 263.626 -11220.8 -34.7133 -54.7821 -26.9805 -13924.8 GPRESSURE: 2525100 404.247 47.8795 101.299 159.97 988.852 -152.057 109.034 -158.284 -1607.46 PRESSAVG: 2525100 502.486 -70.2237 -86.9219 -70.2237 660.804 54.818 -75.4989 58.1159 -1169.83 GPRESSAVG: 2525100 502.483 -63.5285 -80.2633 -79.2117 659.365 51.3711 -67.435 67.9314 -1174.46 ENERGY: 2525100 6440.3785 12392.4389 5021.5931 256.2515 -113209.4416 1069.1810 0.9867 0.0000 35307.9935 -52720.6184 309.3467 -88028.6119 -52537.9120 309.9778 -12393.5930 -71.4522 455833.1834 -2.1818 -4.2053 SMD 2525200 -18.9149 -5.13979 -20.0187 0 -0 50.2748 PRESSURE: 2525200 -12172.2 -231.814 7.41013 -231.814 -11241.9 193.546 15.7602 201.292 -13607.3 GPRESSURE: 2525200 336.192 -220.754 -99.0609 -293.275 701.041 40.9911 -126.75 49.4945 -1210.76 PRESSAVG: 2525200 613.066 -90.0737 41.1365 -90.0737 717.633 114.491 66.8531 109.924 -1309.6 GPRESSAVG: 2525200 603.515 -95.9338 36.0168 -92.1957 720.394 109.814 59.5215 105.872 -1315.86 ENERGY: 2525200 6400.5771 12427.6256 4998.5942 257.8429 -113397.2537 1204.4591 0.6313 0.0000 35426.3443 -52681.1791 310.3836 -88107.5234 -52492.0516 310.3805 -12340.4893 -57.8434 455125.9053 7.0321 2.6817 SMD 2525300 -18.9412 -4.84355 -19.9464 0 -0 24.8206 PRESSURE: 2525300 -11631.6 -107.057 83.0845 -107.057 -11621.3 162.202 126.522 148.632 -13083.7 GPRESSURE: 2525300 644.713 -142.458 -98.2101 -58.5429 360.597 40.269 38.9986 125.886 -942.536 PRESSAVG: 2525300 592.603 -90.5836 23.8271 -90.5836 627.249 34.1564 38.5502 37.9745 -1177.12 GPRESSAVG: 2525300 600.019 -86.418 22.2737 -89.972 624.439 40.8914 41.0818 34.3754 -1181.18 ENERGY: 2525300 6431.9007 12437.7563 4956.7632 241.5851 -113412.0345 1422.6539 1.0510 0.0000 35245.3512 -52674.9732 308.7978 -87920.3244 -52492.2158 311.3722 -12112.1741 20.9248 455057.3583 14.2427 14.4274 SMD 2525400 -18.4844 -5.22832 -19.9321 0 -0 19.475 PRESSURE: 2525400 -11288.3 -220.619 484.591 -220.619 -11830.3 -42.2521 495.557 -34.6704 -13249 GPRESSURE: 2525400 500.917 -239.241 155.402 -478.908 280.598 -185.737 219.349 -251.97 -1016.45 PRESSAVG: 2525400 405.873 -127.9 -42.4468 -127.9 626.267 -68.544 -25.0517 -67.7202 -1142.06 GPRESSAVG: 2525400 404.797 -129.993 -43.3122 -121.078 632.837 -68.2973 -32.2884 -79.6077 -1141.03 ENERGY: 2525400 6320.4356 12426.0719 5008.8626 256.0423 -113357.7123 1185.2699 0.8940 0.0000 35453.4324 -52706.7038 310.6209 -88160.1361 -52528.1313 310.3125 -12122.5100 -78.3104 454497.1247 -36.6409 -34.4660 SMD 2525500 -18.1533 -5.276 -19.8088 0 0 -23.6806 PRESSURE: 2525500 -11404.7 -50.3337 210.428 -50.3337 -11515.5 95.3855 226.471 107.014 -13340.7 GPRESSURE: 2525500 389.314 -100.573 311.753 -47.0669 342.378 61.4917 151.571 24.7925 -1282.25 PRESSAVG: 2525500 587.524 -113.552 54.062 -113.552 572.091 23.9058 68.5518 31.0474 -1158.61 GPRESSAVG: 2525500 572.844 -109.822 63.7175 -110.552 574.911 10.8225 73.0821 40.4168 -1145.21 ENERGY: 2525500 6386.4590 12231.5077 4960.7767 255.0941 -112956.4851 1025.7018 1.1842 0.0000 35454.3529 -52641.4087 310.6290 -88095.7616 -52453.6604 310.7651 -12086.9695 -183.5189 455605.3395 0.3343 0.8472 SMD 2525600 -18.5377 -5.2411 -19.9924 0 -0 39.7503 PRESSURE: 2525600 -11293.3 -117.482 73.317 -117.482 -10800.2 190.265 83.0782 212.171 -12663.5 GPRESSURE: 2525600 1123.19 -263.816 -34.5495 -34.003 1552.63 178.835 138.888 136.941 -544.092 PRESSAVG: 2525600 563.22 -123.279 48.359 -123.279 623.117 20.0904 62.7414 37.3724 -1160.87 GPRESSAVG: 2525600 573.77 -119.465 29.6299 -128.387 624.338 27.4594 56.0794 42.7851 -1163.61 ENERGY: 2525600 6319.8449 12374.3823 4897.7964 257.5628 -113543.1277 1490.4436 1.2889 0.0000 35516.1582 -52685.6506 311.1705 -88201.8088 -52497.3334 310.5028 -11585.6518 710.5761 454308.8723 8.4902 11.4980 SMD 2525700 -18.9137 -4.74005 -19.9656 0 -0 30.097 PRESSURE: 2525700 -11569.1 47.9896 -4.14164 47.9896 -12390.3 399.977 42.1102 388.267 -13733.7 GPRESSURE: 2525700 436.743 7.87882 -16.4309 -13.0964 -100.893 237.651 272.03 72.2006 -1548.45 PRESSAVG: 2525700 528.075 -28.0037 -28.5107 -28.0037 639.248 45.5197 -2.81367 49.3114 -1150.56 GPRESSAVG: 2525700 532.533 -36.7905 -9.49833 -23.0036 640.11 46.8717 1.39998 53.7071 -1152.4 ENERGY: 2525700 6340.3565 12378.7514 5014.7851 261.8883 -112984.2007 911.7801 0.5364 0.0000 35436.7469 -52639.3560 310.4747 -88076.1028 -52443.7982 310.5028 -12564.3312 -404.1985 457222.8410 5.5863 6.7485 SMD 2525800 -18.7041 -5.06289 -19.3467 0 0 -185.252 PRESSURE: 2525800 -11045.9 -18.2823 69.5854 -18.2823 -10942.1 -75.1632 68.3726 -66.5602 -12736.9 GPRESSURE: 2525800 1073.06 -124.609 57.2766 -4.17023 1253.25 -131.873 33.8144 -198.851 -511.937 PRESSAVG: 2525800 386.258 -41.76 37.1146 -41.76 630.506 51.469 42.7611 62.1395 -1100.01 GPRESSAVG: 2525800 390.084 -35.4293 29.4254 -49.5866 626.052 43.0643 49.2141 65.7251 -1102.54 ENERGY: 2525800 6434.0432 12291.2064 4968.8000 221.4042 -113512.0870 1552.1563 0.8649 0.0000 35505.8569 -52537.7552 311.0802 -88043.6121 -52355.0018 310.7447 -11574.9506 604.7923 455221.0882 -27.7492 -28.8016 SMD 2525900 -18.6056 -5.12775 -19.0492 0 0 -288.978 PRESSURE: 2525900 -11851.2 -267.263 124.348 -267.263 -11343.2 -166.104 127.216 -161.934 -12981.8 GPRESSURE: 2525900 590.401 114.681 98.2539 60.572 945.839 -274.021 -3.42586 -390.356 -751.339 PRESSAVG: 2525900 480.394 -12.0981 94.425 -12.0981 673.356 -55.2912 93.4184 -50.2839 -1111.83 GPRESSAVG: 2525900 471.599 -5.59095 96.6198 -11.5256 668.83 -50.9616 88.7184 -55.9443 -1103.78 ENERGY: 2525900 6398.3046 12185.3364 5061.0715 255.0650 -112780.8358 1055.9915 0.4610 0.0000 35259.7200 -52564.8857 308.9237 -87824.6057 -52384.9793 310.6500 -12058.7087 261.6335 456623.6578 13.9726 12.2156 SMD 2526000 -18.623 -5.2216 -19.4348 0 0 -155.346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2526000 -11895.7 -5.54751 -219.054 -5.54751 -11634.8 -138.12 -213.88 -133.088 -13241.3 GPRESSURE: 2526000 303.385 129.798 41.5718 279.756 255.911 65.4489 23.8527 -69.6626 -1118.24 PRESSAVG: 2526000 531.155 -40.5015 24.583 -40.5015 638.826 -85.8194 27.0663 -79.6792 -1104.61 GPRESSAVG: 2526000 532.918 -46.867 25.5016 -43.0491 644.32 -82.0868 30.2404 -83.1553 -1107.94 TIMING: 2526000 CPU: 29053, 0.0229241/step Wall: 29053, 0.0229241/step, 30.1389 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2526000 6361.9341 12339.0574 5018.9740 259.7016 -113111.8140 1081.6545 0.4703 0.0000 35510.4611 -52539.5609 311.1206 -88050.0221 -52348.0131 310.1625 -12257.2662 -186.3139 456596.0408 21.7916 23.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2526000 WRITING COORDINATES TO DCD FILE AT STEP 2526000 WRITING COORDINATES TO RESTART FILE AT STEP 2526000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2526000 FINISHED WRITING RESTART VELOCITIES SMD 2526100 -18.6949 -5.20821 -19.8306 0 0 -18.1997 PRESSURE: 2526100 -11877.7 -356.876 -234.943 -356.876 -11285.3 -235.213 -231.706 -234.445 -12749.4 GPRESSURE: 2526100 278.235 -222.506 -115.181 -141.11 538.54 -12.1958 -274.768 -198.249 -1188.17 PRESSAVG: 2526100 451.907 -16.3039 -70.303 -16.3039 600.706 -52.9872 -64.9904 -49.1914 -1004.85 GPRESSAVG: 2526100 447.759 -19.6148 -77.726 -6.4056 603.57 -51.7833 -52.3545 -52.5863 -1018.84 ENERGY: 2526100 6261.1751 12362.8085 5032.2982 265.4380 -112839.9046 1017.7242 0.6592 0.0000 35383.2288 -52516.5725 310.0058 -87899.8013 -52324.8640 311.2118 -11970.8008 -123.7984 456554.9941 15.9213 10.8292 SMD 2526200 -18.6086 -4.91593 -19.9049 0 -0 7.27161 PRESSURE: 2526200 -12084.4 -86.154 191.173 -86.154 -11433 -249.576 194.624 -253.923 -12877.1 GPRESSURE: 2526200 375.732 -71.4385 227.348 -36.3166 627.915 -222.192 -65.8575 -25.5989 -1002.82 PRESSAVG: 2526200 443.789 -18.5395 -52.9538 -18.5395 592.397 -143.114 -47.5031 -143.559 -1055.64 GPRESSAVG: 2526200 457.342 -22.884 -49.0145 -23.5317 593.589 -150.618 -67.2097 -150.187 -1051.52 ENERGY: 2526200 6371.5375 12310.2691 5029.5175 232.7434 -113248.8272 1241.6894 1.6530 0.0000 35508.6807 -52552.7366 311.1050 -88061.4174 -52367.8547 310.8990 -12131.5085 0.2765 455638.9879 -6.4856 -0.1977 SMD 2526300 -18.1407 -5.17529 -19.9407 0 -0 19.3662 PRESSURE: 2526300 -12075.9 -122.765 -533.743 -122.765 -11174.2 235.631 -536.523 232.56 -12088.6 GPRESSURE: 2526300 464.705 -129.666 -236.781 -82.9506 960.312 75.1155 -332.368 125.175 -157.473 PRESSAVG: 2526300 266.71 -49.1362 -35.4782 -49.1362 757.432 -17.5521 -31.8533 -20.8622 -1077.12 GPRESSAVG: 2526300 255.099 -36.339 -27.6811 -51.2412 757.483 -16.2896 -25.878 -22.5177 -1072.73 ENERGY: 2526300 6424.3212 12358.6347 4992.7060 247.8306 -113340.0300 1376.6266 0.8843 0.0000 35363.9271 -52575.0994 309.8367 -87939.0265 -52391.5546 310.7013 -11779.5448 422.5144 455465.0212 -17.6599 -20.0494 SMD 2526400 -18.5862 -4.69691 -19.9476 0 -0 21.4158 PRESSURE: 2526400 -12018.6 98.7002 -151.59 98.7002 -11298 327.946 -159.881 336.196 -12815.2 GPRESSURE: 2526400 493.248 64.4375 -85.8243 9.31861 836.619 102.745 -88.2696 1.35704 -781.078 PRESSAVG: 2526400 362.095 -8.95674 -13.1528 -8.95674 739.937 -47.4594 -19.6878 -46.2251 -1050.83 GPRESSAVG: 2526400 354.8 -21.0077 -12.4983 -3.64425 734.316 -43.0441 -21.9232 -41.2102 -1046.39 ENERGY: 2526400 6388.2502 12241.2858 5006.8340 267.3281 -113322.8962 1302.9464 0.7908 0.0000 35523.8845 -52591.5764 311.2382 -88115.4609 -52407.7456 311.3842 -12043.9596 182.9296 455512.3881 17.0673 14.2414 SMD 2526500 -18.4118 -5.08235 -20.0933 0 -0 71.6619 PRESSURE: 2526500 -12345.5 -23.4459 313.802 -23.4459 -11511.9 57.6656 306.693 62.147 -12668.3 GPRESSURE: 2526500 103.911 -224.59 278.489 -112.82 592.486 -119.792 161.349 -224.282 -795.936 PRESSAVG: 2526500 425.051 16.905 90.2076 16.905 644.759 -122.474 83.4547 -116.602 -1065.96 GPRESSAVG: 2526500 441.857 25.4442 70.297 7.25494 649.024 -122.27 82.4242 -122.305 -1069.94 ENERGY: 2526500 6394.3790 12430.6667 5063.8607 271.2493 -113030.3035 1152.1431 0.3071 0.0000 35202.3343 -52515.3633 308.4210 -87717.6977 -52325.9120 311.4420 -12175.2451 -33.1797 456622.4339 1.2820 6.9806 SMD 2526600 -18.0999 -4.95558 -20.2876 0 -0 138.809 PRESSURE: 2526600 -11821.1 468.519 135.616 468.519 -12163.2 70.4663 124.309 66.5687 -13437 GPRESSURE: 2526600 363.603 214.868 77.3967 245.741 281.056 308.889 127.212 37.8728 -1537.94 PRESSAVG: 2526600 451.305 -37.551 -69.4324 -37.551 666.5 -46.6803 -78.9866 -42.7725 -1040.08 GPRESSAVG: 2526600 443.092 -39.5352 -57.2359 -28.1362 661.708 -53.6887 -76.7956 -29.8275 -1036.07 ENERGY: 2526600 6444.2124 12268.8945 5070.7315 260.2999 -113158.9092 1073.0241 0.3933 0.0000 35487.3991 -52553.9544 310.9185 -88041.3535 -52365.0421 311.0457 -12473.7876 -297.7599 455314.3969 25.9094 22.9098 SMD 2526700 -18.0578 -4.86096 -20.2037 0 -0 109.323 PRESSURE: 2526700 -11765.3 74.4823 -386.408 74.4823 -11255.7 193.001 -392.26 194.903 -13360.6 GPRESSURE: 2526700 485.57 -53.8099 -299.893 -86.1338 926.036 183.702 -249.89 105.928 -1376.61 PRESSAVG: 2526700 411.019 90.1251 20.1914 90.1251 747.998 -53.5486 10.0718 -56.0343 -1190.86 GPRESSAVG: 2526700 409.722 90.8059 23.9079 92.9179 742.916 -49.2575 9.46307 -57.2077 -1191.91 ENERGY: 2526700 6399.4256 12406.1134 5016.0142 272.2327 -113126.6992 1057.0981 0.3172 0.0000 35509.1679 -52466.3301 311.1092 -87975.4979 -52285.2774 310.9317 -12127.2117 11.6655 454906.2746 -10.6161 -13.0908 SMD 2526800 -18.0358 -5.25145 -20.1111 0 -0 76.7933 PRESSURE: 2526800 -11569.1 62.0546 312.322 62.0546 -11084.8 -99.7383 307.781 -94.3237 -13563 GPRESSURE: 2526800 761.132 157.692 104.172 -48.8189 782.833 -243.097 311.838 -356.222 -1532.39 PRESSAVG: 2526800 362.545 -55.3188 -20.3088 -55.3188 763.268 -1.02524 -25.6899 2.23958 -1166.59 GPRESSAVG: 2526800 366.221 -55.0986 -26.773 -56.2993 769.505 7.57232 -25.2714 -2.92343 -1166.16 ENERGY: 2526800 6369.8912 12505.3438 5037.3040 230.9870 -113228.3913 1289.8012 0.4500 0.0000 35246.0391 -52548.5751 308.8039 -87794.6142 -52363.4017 311.0397 -12072.3008 3.8578 455216.3554 -13.5915 -10.1462 SMD 2526900 -18.1667 -5.40168 -20.0558 0 -0 57.2585 PRESSURE: 2526900 -11726.8 231.964 161.986 231.964 -11278 298.908 160.278 300.197 -13291.7 GPRESSURE: 2526900 524.278 276.266 -153.743 -23.211 856.306 61.3904 63.1224 0.517046 -1093.03 PRESSAVG: 2526900 379.365 -103.153 -68.643 -103.153 780.704 36.9509 -72.6798 43.1726 -1195.59 GPRESSAVG: 2526900 376.382 -92.5014 -74.8635 -108.345 779.912 31.2129 -65.9458 43.034 -1193.42 ENERGY: 2526900 6480.5022 12448.8237 5046.2827 240.2061 -113281.4566 1263.1888 0.0769 0.0000 35259.7971 -52542.5792 308.9244 -87802.3763 -52362.3017 311.5298 -12098.8166 95.8523 455042.3711 -11.8406 -12.3739 SMD 2527000 -17.9691 -5.24178 -19.5935 0 0 -103.687 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2527000 -11451.4 -36.1609 584.719 -36.1609 -11192.4 217.18 585.347 210.318 -12789.5 GPRESSURE: 2527000 907.406 189.358 419.425 -73.8987 1110.18 88.8356 482.421 127.713 -520.469 PRESSAVG: 2527000 396.478 141.21 5.84936 141.21 656.844 60.4319 7.50949 58.3044 -1089.79 GPRESSAVG: 2527000 394.66 124.893 16.0261 145.526 665.957 71.692 -0.660326 60.9714 -1092.22 TIMING: 2527000 CPU: 29075.9, 0.0229289/step Wall: 29075.9, 0.0229289/step, 30.1387 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2527000 6483.1318 12301.3394 5067.0994 245.7135 -113485.1841 1352.9948 0.3413 0.0000 35454.1680 -52580.3959 310.6274 -88034.5639 -52396.6399 311.2382 -11811.0692 499.0385 453580.6491 -12.1546 -10.5355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2527000 WRITING COORDINATES TO DCD FILE AT STEP 2527000 WRITING COORDINATES TO RESTART FILE AT STEP 2527000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2527000 FINISHED WRITING RESTART VELOCITIES SMD 2527100 -18.4764 -5.39971 -19.6226 0 0 -93.9436 PRESSURE: 2527100 -11727.7 262.846 628.636 262.846 -11811.4 374.844 632.421 374.116 -13752.4 GPRESSURE: 2527100 313.623 348.76 416.446 79.1316 288.728 301.71 492.857 256.995 -1532.1 PRESSAVG: 2527100 522.009 87.7243 89.7677 87.7243 695.84 37.8625 93.4651 35.7582 -1164.05 GPRESSAVG: 2527100 520.679 87.6863 87.2965 89.3195 685.637 30.5309 100.503 31.069 -1163.86 ENERGY: 2527100 6409.8208 12363.5990 5057.1944 243.9055 -113017.9476 861.5908 0.3361 0.0000 35507.4264 -52574.0745 311.0940 -88081.5009 -52388.3884 311.4366 -12430.5201 -309.9153 454810.4413 17.9314 14.1529 SMD 2527200 -18.9635 -5.33199 -20.0203 0 -0 43.883 PRESSURE: 2527200 -11893.3 169.676 131.785 169.676 -11682.4 -415.681 136.037 -406.212 -13522.4 GPRESSURE: 2527200 443.938 172.8 98.4853 147.166 597.116 -274.456 155.384 -242.87 -1022.34 PRESSAVG: 2527200 454.518 -16.8734 117.3 -16.8734 629.09 43.5729 119.069 43.0481 -1138.67 GPRESSAVG: 2527200 461.598 -8.71685 117.03 -24.1284 626.444 44.8879 115.456 43.1749 -1135.56 ENERGY: 2527200 6412.3853 12317.9998 5021.5677 261.5978 -113061.1805 948.0528 0.6477 0.0000 35559.0584 -52539.8710 311.5464 -88098.9293 -52347.9664 311.4488 -12366.0299 6.2366 454049.8728 -18.3529 -15.8389 LDB: ============= START OF LOAD BALANCING ============== 29088.1 LDB: ============== END OF LOAD BALANCING =============== 29088.1 SMD 2527300 -18.6553 -4.8171 -19.7218 0 0 -60.1751 PRESSURE: 2527300 -11552.8 -356.074 511.781 -356.074 -11669.2 -167.307 512.777 -169.228 -13055.2 GPRESSURE: 2527300 447.282 -195.21 380.761 -64.5907 332.178 -185.978 345.033 46.8843 -1067.88 PRESSAVG: 2527300 571.666 73.5585 113.756 73.5585 669.356 -48.396 116.009 -45.3792 -1146.78 GPRESSAVG: 2527300 569.365 67.4103 109.357 74.7588 672.61 -60.6898 112.28 -38.7227 -1155.68 ENERGY: 2527300 6391.3782 12303.2994 5093.5402 250.4690 -112979.4801 980.4748 0.1345 0.0000 35403.0599 -52557.1241 310.1796 -87960.1840 -52372.9716 311.9424 -12092.3838 -96.1410 455061.0246 31.4137 28.7649 LDB: ============= START OF LOAD BALANCING ============== 29090.4 LDB: TIME 29090.4 LOAD: AVG 1.51445 MAX 1.53717 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23432 LDB: TIME 29090.4 LOAD: AVG 1.51445 MAX 1.53717 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23432 LDB: ============== END OF LOAD BALANCING =============== 29090.4 SMD 2527400 -18.3338 -4.76665 -19.9243 0 -0 9.84554 PRESSURE: 2527400 -11729.7 153.526 287.583 153.526 -11326.7 -658.047 283.947 -655.641 -13079.8 GPRESSURE: 2527400 703.207 96.6311 190.481 70.7233 695.839 -506.031 339.961 -412.193 -1154.96 PRESSAVG: 2527400 536.764 -53.9463 47.8226 -53.9463 539.709 -32.8203 50.0606 -34.2985 -1117.11 GPRESSAVG: 2527400 530.694 -52.5427 50.7322 -60.3132 544.545 -18.1639 49.9204 -36.4515 -1116.4 ENERGY: 2527400 6428.7371 12219.0729 5112.2151 222.6954 -113127.5323 1068.7803 0.7556 0.0000 35466.0949 -52609.1810 310.7319 -88075.2759 -52426.4038 310.9732 -12045.3957 81.3605 453856.9985 -13.5460 -13.7189 SMD 2527500 -18.3649 -5.01241 -20.329 0 -0 150.068 PRESSURE: 2527500 -10954.5 -161.818 122.396 -161.818 -11159.5 -151.405 122.165 -139.63 -12786.5 GPRESSURE: 2527500 1243.1 -66.6127 -99.508 142.713 902.323 -109.263 106.269 28.5406 -870.176 PRESSAVG: 2527500 531.779 75.7552 33.4259 75.7552 661.58 -91.6438 29.7837 -85.0058 -1168.87 GPRESSAVG: 2527500 538.754 80.2614 29.5446 73.6494 661.994 -105.359 35.8407 -75.4205 -1167.4 ENERGY: 2527500 6411.8591 12226.6721 5033.9454 252.1332 -113281.5850 1186.3679 0.8407 0.0000 35502.6125 -52667.1541 311.0518 -88169.7666 -52482.5063 310.8838 -11633.5190 425.0818 453899.0476 8.1616 11.1150 SMD 2527600 -18.2428 -5.2616 -20.7821 0 -0 307.123 PRESSURE: 2527600 -11520.8 -78.4431 -344.255 -78.4431 -11860.8 7.76253 -344.936 35.5791 -13267.2 GPRESSURE: 2527600 382.439 -33.2663 -64.2923 -29.9571 358.431 114.728 -284.926 230.859 -1339.22 PRESSAVG: 2527600 599.196 7.12288 45.7425 7.12288 617.833 -42.7309 45.542 -26.9438 -1232.05 GPRESSAVG: 2527600 590.066 -4.47531 50.9098 23.4339 615.004 -39.0884 51.9171 -27.995 -1225.67 ENERGY: 2527600 6332.2552 12410.8264 5009.7475 253.9441 -113245.2065 996.9214 2.4979 0.0000 35542.2679 -52696.7462 311.3992 -88239.0140 -52506.2094 310.5799 -12216.2670 -199.4497 454762.9783 -5.0080 -6.8666 SMD 2527700 -17.9101 -4.97916 -20.8388 0 -0 326.492 PRESSURE: 2527700 -11072 87.0535 -30.3388 87.0535 -11233.3 -278.334 -30.8166 -244.126 -13209.8 GPRESSURE: 2527700 1256.3 -225.564 78.8352 21.2454 776.891 -172.539 57.804 -92.3698 -1104.92 PRESSAVG: 2527700 492.146 93.7265 1.57812 93.7265 669.722 -77.7897 0.478287 -48.7143 -1140.06 GPRESSAVG: 2527700 503.369 99.3893 -4.18345 72.134 669.808 -66.4857 -3.22693 -50.6067 -1144.32 ENERGY: 2527700 6394.4339 12258.1653 5013.8614 241.4124 -113438.2928 1306.0828 2.5597 0.0000 35512.1410 -52709.6362 311.1353 -88221.7772 -52531.7077 311.4583 -11838.3401 309.4214 454600.0817 7.2694 9.6193 SMD 2527800 -17.3956 -4.70377 -20.5453 0 -0 224.179 PRESSURE: 2527800 -11793.3 2.37133 -34.0326 2.37133 -11030.4 146.069 -31.448 170.177 -13475.9 GPRESSURE: 2527800 536.193 -63.6092 -6.33589 -61.7078 971.166 37.7668 73.5581 100.258 -1057.29 PRESSAVG: 2527800 586.252 15.7196 10.1943 15.7196 592.26 96.4032 12.9075 126.911 -1217.74 GPRESSAVG: 2527800 589.281 15.4939 6.92727 24.4617 593.223 91.0689 9.73318 115.74 -1214.17 ENERGY: 2527800 6423.0585 12320.5228 5009.3310 250.7632 -113448.3448 1301.8570 1.1749 0.0000 35378.8473 -52762.7900 309.9675 -88141.6374 -52578.9437 311.1636 -12099.8540 150.0231 454474.8984 -13.0764 -10.5550 SMD 2527900 -17.2851 -4.49384 -20.3816 0 -0 166.963 PRESSURE: 2527900 -11642.7 121.092 114.771 121.092 -11769 137.887 115.91 163.558 -13468.5 GPRESSURE: 2527900 458.023 21.9165 -25.002 36.3793 305.417 130.199 -36.4985 66.1352 -1357.41 PRESSAVG: 2527900 508.266 39.3408 61.5624 39.3408 659.893 91.5532 64.5236 116.928 -1139.84 GPRESSAVG: 2527900 501.781 41.056 70.8947 49.343 659.664 81.1987 70.6314 124.647 -1144.76 ENERGY: 2527900 6321.7286 12369.5078 5046.8104 252.9005 -112969.4125 925.2849 1.8279 0.0000 35388.8824 -52662.4700 310.0554 -88051.3524 -52474.8250 311.0191 -12293.3952 -197.9899 454597.8096 9.4396 5.5631 SMD 2528000 -17.9258 -4.64945 -19.8221 0 0 -27.7635 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2528000 -12122.6 -88.4702 -26.8297 -88.4702 -11691.1 341.703 -26.0191 356.095 -13176.7 GPRESSURE: 2528000 94.0725 -379.438 -119.81 -196.392 569.072 165.401 -222.682 209.477 -1092.35 PRESSAVG: 2528000 563.843 15.3619 15.3617 15.3619 698.842 80.6465 18.2526 97.831 -1148.71 GPRESSAVG: 2528000 564.064 8.99462 12.8623 10.5362 702.806 86.0872 13.7615 96.4737 -1148.64 TIMING: 2528000 CPU: 29098.8, 0.0228864/step Wall: 29098.8, 0.0228864/step, 30.0765 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2528000 6483.1438 12392.6573 5024.6752 261.1763 -113169.6014 1010.6012 1.0604 0.0000 35384.9699 -52611.3175 310.0211 -87996.2873 -52425.0839 310.5083 -12330.1142 -143.0696 454791.6681 37.9924 39.4106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2528000 WRITING COORDINATES TO DCD FILE AT STEP 2528000 WRITING COORDINATES TO RESTART FILE AT STEP 2528000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2528000 FINISHED WRITING RESTART VELOCITIES SMD 2528100 -18.4078 -4.38699 -19.8853 0 0 -6.16029 PRESSURE: 2528100 -11176.8 164.868 12.9168 164.868 -11195 173.757 25.562 177.041 -12967.6 GPRESSURE: 2528100 844.471 -78.6402 107.29 -189.855 855.122 138.11 53.3966 17.2278 -985.91 PRESSAVG: 2528100 517.414 -107.549 -98.9923 -107.549 693.487 58.9666 -94.4159 72.6024 -1231.84 GPRESSAVG: 2528100 518.308 -109.373 -92.0386 -106.21 684.611 56.384 -88.7288 82.2507 -1229.68 ENERGY: 2528100 6400.9244 12382.3427 5076.6987 230.6257 -112930.9233 982.6742 0.5915 0.0000 35245.1287 -52611.9374 308.7959 -87857.0661 -52432.2305 310.4389 -11779.8145 237.8943 454963.9381 -6.9811 -8.9196 SMD 2528200 -18.4541 -4.73585 -20.3522 0 -0 155.71 PRESSURE: 2528200 -11529.6 33.3959 132.183 33.3959 -11378.2 265.796 136.013 272.711 -12979.7 GPRESSURE: 2528200 629.967 -23.0214 338.063 -26.7584 818.502 -15.6282 144.657 101.082 -1180.1 PRESSAVG: 2528200 417.322 -19.9131 35.2481 -19.9131 734.633 -24.3618 39.716 -14.7889 -1175.43 GPRESSAVG: 2528200 420.255 -19.6738 28.5552 -16.6838 736.561 -21.9841 35.3809 -35.0987 -1178.55 ENERGY: 2528200 6392.4279 12370.0141 5012.7496 260.4946 -113135.1532 1130.6886 0.5410 0.0000 35342.2122 -52626.0252 309.6465 -87968.2374 -52440.3232 310.0000 -11962.5183 89.4556 455789.0698 -7.8267 -7.2459 SMD 2528300 -17.974 -5.27316 -20.1338 0 -0 79.4979 PRESSURE: 2528300 -11924.4 63.3431 226.124 63.3431 -11952.6 -109.159 230.51 -106.171 -13545.7 GPRESSURE: 2528300 438.148 17.9492 375.929 -183.522 204.112 -152.472 29.2369 -67.8295 -1461.75 PRESSAVG: 2528300 447.853 -150.652 113.644 -150.652 799.749 48.9602 120.068 54.1984 -1227.82 GPRESSAVG: 2528300 451.429 -137.233 112.175 -148.67 798.397 45.2566 114.219 60.5785 -1224.48 ENERGY: 2528300 6396.3387 12446.0565 5063.1296 250.4068 -113116.9383 1017.4023 0.4486 0.0000 35338.5860 -52604.5698 309.6147 -87943.1558 -52424.7381 310.4451 -12474.2227 -273.1644 456045.8044 6.5929 8.4490 SMD 2528400 -17.7529 -5.22782 -20.3301 0 -0 147.345 PRESSURE: 2528400 -12166.5 -51.2582 181.79 -51.2582 -11303.3 -136.971 181.916 -132.905 -13510.6 GPRESSURE: 2528400 521.7 -288.859 187.888 -242.641 920.829 -326.166 115.98 -165.413 -1274.04 PRESSAVG: 2528400 411.378 -71.5866 28.4197 -71.5866 634.029 25.8104 29.9733 30.0405 -1093.71 GPRESSAVG: 2528400 405.945 -80.3583 38.2165 -68.0272 638.05 28.0608 27.601 39.493 -1091.78 ENERGY: 2528400 6516.1997 12304.2771 5012.2945 253.8736 -113443.1689 1364.9911 1.1960 0.0000 35360.3437 -52629.9932 309.8053 -87990.3369 -52447.9144 310.6419 -12326.7984 56.1635 456075.9087 -16.1005 -15.9291 SMD 2528500 -17.5375 -5.45109 -20.4064 0 -0 173.493 PRESSURE: 2528500 -12373.5 -130.766 446.428 -130.766 -11877.9 322.356 443.646 333.228 -13457.3 GPRESSURE: 2528500 57.5672 -43.0898 150.53 -108.773 464.379 51.4643 298.215 84.9287 -1369.9 PRESSAVG: 2528500 396.757 -103.908 141.893 -103.908 783.311 -10.8854 139.448 -2.5246 -1135.17 GPRESSAVG: 2528500 396.012 -107.157 135.708 -105.861 780.968 -8.75078 138.256 -12.3734 -1139 ENERGY: 2528500 6411.4098 12402.0540 5000.8146 221.1004 -113324.3095 1209.8392 0.6566 0.0000 35389.6819 -52688.7530 310.0624 -88078.4349 -52502.4674 310.6756 -12569.5599 -282.6509 456774.6952 14.9664 12.6609 SMD 2528600 -18.0619 -5.44472 -19.8441 0 0 -22.1969 PRESSURE: 2528600 -11781.8 141.623 149.863 141.623 -11171.6 -175.963 152.175 -170.637 -13095.4 GPRESSURE: 2528600 685.829 164.974 92.2483 -50.9135 795.009 -209.075 -10.5377 -116.558 -1134.88 PRESSAVG: 2528600 524.92 15.8109 29.158 15.8109 765.982 -15.0653 28.956 -6.05991 -1239.54 GPRESSAVG: 2528600 527.465 21.3603 32.2473 7.55163 765.185 -15.3498 32.9071 -5.46163 -1238.18 ENERGY: 2528600 6437.1910 12411.8326 5036.4041 272.4699 -113249.3766 1284.3771 0.3846 0.0000 35137.6880 -52669.0293 307.8546 -87806.7173 -52486.9311 310.6648 -12016.2760 115.3192 456912.1344 17.1200 18.1565 SMD 2528700 -18.2911 -4.72882 -19.6725 0 0 -82.1431 PRESSURE: 2528700 -11572.7 -504.438 -19.0407 -504.438 -11687.1 -173.497 -14.2187 -179.294 -13597.6 GPRESSURE: 2528700 616.531 -327.57 -107.104 -133.244 573.498 -134.908 -76.4392 -199.66 -1428.82 PRESSAVG: 2528700 667.796 -98.0811 -33.915 -98.0811 723.641 -14.3246 -29.9377 -13.5654 -1335.26 GPRESSAVG: 2528700 666.58 -96.6918 -39.135 -98.312 728.368 -12.7897 -27.8895 -5.92231 -1340.24 ENERGY: 2528700 6486.6553 12424.8702 5044.1174 255.8807 -113341.2646 1225.1455 0.5758 0.0000 35238.5244 -52665.4953 308.7380 -87904.0197 -52482.8173 309.6171 -12285.7867 -79.5987 457357.7667 18.7260 18.2350 SMD 2528800 -18.559 -4.85257 -19.9893 0 -0 27.5401 PRESSURE: 2528800 -11084 -300.407 -330.397 -300.407 -11232.3 233.402 -333.136 220.558 -13092.1 GPRESSURE: 2528800 915.255 -175.687 -223.552 -31.3253 1097.2 166.444 -171.056 -37.9251 -927.322 PRESSAVG: 2528800 644.683 -80.0438 39.1927 -80.0438 629.308 -43.9646 38.162 -49.3944 -1275.53 GPRESSAVG: 2528800 633.623 -80.7574 44.1165 -73.1558 623.407 -48.8707 31.8724 -46.3854 -1264.56 ENERGY: 2528800 6437.2407 12216.4401 4971.4544 261.5359 -113573.7413 1540.0865 0.6878 0.0000 35511.2281 -52635.0678 311.1273 -88146.2959 -52449.8421 310.9666 -11802.7896 361.7124 456820.6229 -0.5120 -2.5088 SMD 2528900 -18.5146 -5.10863 -20.2605 0 -0 121.409 PRESSURE: 2528900 -11056.7 163.152 -201.481 163.152 -11303 -58.508 -202.478 -63.4734 -13454 GPRESSURE: 2528900 793.673 223.837 -221.386 -7.50049 527.147 -110.971 -109.589 -248.985 -1507.84 PRESSAVG: 2528900 667.991 34.5005 -7.71079 34.5005 596.252 -71.9446 -4.16487 -84.3924 -1370.59 GPRESSAVG: 2528900 678.24 23.0868 -10.5089 38.9827 598.26 -69.1308 -5.53933 -102.347 -1373.99 ENERGY: 2528900 6425.8379 12351.9290 5042.5957 246.8161 -113320.9198 1195.1342 0.6446 0.0000 35357.9571 -52700.0051 309.7844 -88057.9622 -52515.4454 310.0500 -11937.9043 -62.3408 456604.3173 -35.4475 -32.4953 SMD 2529000 -17.7093 -5.22611 -20.0177 0 -0 36.7229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2529000 -11365.6 -103.008 274.994 -103.008 -11647.4 -299.309 278.118 -307.091 -13681.4 GPRESSURE: 2529000 650.841 -94.8087 114.856 -108.1 427.379 -269.759 -70.853 -241.262 -1474.55 PRESSAVG: 2529000 573.912 16.6816 12.4268 16.6816 697.226 -63.4627 14.665 -71.7596 -1240.28 GPRESSAVG: 2529000 582.069 19.9363 3.74927 6.99173 698.618 -60.665 15.0641 -64.9535 -1238.44 TIMING: 2529000 CPU: 29121.7, 0.0228589/step Wall: 29121.7, 0.0228589/step, 30.034 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2529000 6419.0161 12377.5093 5012.1053 238.8764 -113451.0044 1259.9478 1.2206 0.0000 35479.8497 -52662.4792 310.8524 -88142.3289 -52473.3642 311.1080 -12231.4761 -132.1086 456299.5455 10.2878 14.0824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2529000 WRITING COORDINATES TO DCD FILE AT STEP 2529000 WRITING COORDINATES TO RESTART FILE AT STEP 2529000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2529000 FINISHED WRITING RESTART VELOCITIES SMD 2529100 -17.3662 -5.25644 -19.9086 0 0 -1.54399 PRESSURE: 2529100 -12274.3 -265.508 395.66 -265.508 -12121 136.696 401.806 145.629 -13756.2 GPRESSURE: 2529100 294.855 -238.115 235.833 -24.3849 724.166 10.9235 247.452 66.9808 -1379.62 PRESSAVG: 2529100 641.257 -32.5945 68.5101 -32.5945 726.542 -50.6625 75.1934 -48.253 -1303.56 GPRESSAVG: 2529100 629.839 -23.4055 80.7314 -38.7852 723.236 -62.9815 67.6513 -45.4964 -1297.12 ENERGY: 2529100 6468.2834 12394.0537 4993.6366 243.4852 -113512.6867 1304.9956 0.6561 0.0000 35309.3502 -52798.2259 309.3586 -88107.5761 -52603.1486 310.7135 -12717.1629 -120.1999 456391.8587 21.4143 18.6498 SMD 2529200 -17.3845 -4.93718 -20.0529 0 -0 48.2535 PRESSURE: 2529200 -10925.3 172.329 113.917 172.329 -11194.7 -116.794 120.459 -96.9066 -12822.8 GPRESSURE: 2529200 1437.63 236.302 113.814 101.872 1162.54 -32.6727 192.355 -110.997 -694.26 PRESSAVG: 2529200 608.717 -111.053 -10.3176 -111.053 674.108 -1.31351 -0.485466 14.7874 -1285.47 GPRESSAVG: 2529200 608.369 -119.775 -9.65837 -102.254 685.027 5.83251 12.324 21.6089 -1304.53 ENERGY: 2529200 6380.3074 12484.2279 4970.4427 271.1460 -113462.1091 1293.7930 1.3396 0.0000 35256.8104 -52804.0422 308.8982 -88060.8525 -52620.2691 309.6416 -11647.6192 635.3027 455204.3392 -0.8832 -3.7109 SMD 2529300 -17.9805 -4.68112 -20.6506 0 -0 255.543 PRESSURE: 2529300 -11906.1 277.757 59.5037 277.757 -10683.3 404.154 66.6121 418.339 -13765.3 GPRESSURE: 2529300 357.99 203.585 -73.6906 209.8 848.881 139.276 30.5847 237.125 -1664.84 PRESSAVG: 2529300 663.348 -51.3207 -31.2947 -51.3207 694.802 -2.26008 -26.9213 17.7269 -1331.63 GPRESSAVG: 2529300 665.262 -47.8084 -36.3391 -54.5044 683.177 6.67085 -18.5077 17.535 -1330.19 ENERGY: 2529300 6525.7531 12247.3918 4979.8681 253.2740 -113103.7345 1046.0603 1.8194 0.0000 35191.2305 -52858.3373 308.3237 -88049.5678 -52674.8377 310.0799 -12118.2478 -152.6568 455942.2614 8.8390 6.0825 SMD 2529400 -17.9844 -4.56368 -20.925 0 -0 350.527 PRESSURE: 2529400 -11560.8 313.732 149.755 313.732 -11296.5 130.851 148.638 137.127 -13350.8 GPRESSURE: 2529400 692.967 134.876 45.7218 56.157 692.917 -77.26 -42.4117 36.2568 -1119.79 PRESSAVG: 2529400 559.272 -44.0111 19.9151 -44.0111 724.403 29.3907 21.9326 39.1239 -1229.68 GPRESSAVG: 2529400 558.393 -46.9539 23.9265 -38.0711 721.772 31.9711 20.993 36.6607 -1220.8 ENERGY: 2529400 6446.2266 12300.0256 5004.8228 248.1624 -113576.6800 1275.7500 0.9792 0.0000 35441.0405 -52859.6729 310.5124 -88300.7134 -52669.6582 309.6173 -12069.3583 88.6994 455266.1193 17.9999 19.7894 SMD 2529500 -17.7673 -4.72682 -20.4032 0 -0 168.891 PRESSURE: 2529500 -11111.1 -44.4544 188.226 -44.4544 -10978.5 113.035 193.365 105.903 -13158.5 GPRESSURE: 2529500 649.592 -128.673 -103.392 13.5001 555.099 -219.285 38.4112 52.8235 -1214.38 PRESSAVG: 2529500 632.651 40.7101 -27.7931 40.7101 706.505 -4.04053 -25.6967 -0.021091 -1347.61 GPRESSAVG: 2529500 637.359 40.516 -36.9885 35.9616 707.352 -2.98554 -27.7205 -0.4272 -1346.48 ENERGY: 2529500 6323.4624 12318.7408 5017.5380 256.4768 -113343.7013 1137.3103 1.0358 0.0000 35293.7454 -52995.3918 309.2218 -88289.1372 -52804.5366 309.7663 -11749.3942 -3.2296 455195.0437 -2.8191 -0.5903 SMD 2529600 -17.8458 -4.99292 -19.5982 0 0 -111.08 PRESSURE: 2529600 -11711.6 -94.8784 -38.3175 -94.8784 -11240.1 136.581 -25.0856 127.085 -13032.4 GPRESSURE: 2529600 499.258 -42.7661 -213.21 -87.1123 753.515 232.068 -97.2384 75.445 -1124.26 PRESSAVG: 2529600 516.313 -60.0714 64.9035 -60.0714 688.354 104.639 72.8195 98.4186 -1225.95 GPRESSAVG: 2529600 516.892 -47.6224 73.5878 -65.3193 692.781 97.8745 67.946 100.523 -1223.09 ENERGY: 2529600 6403.9233 12255.3926 4986.4280 254.4167 -113129.9862 1110.3249 0.7936 0.0000 35225.0822 -52893.6250 308.6203 -88118.7072 -52710.2080 309.4788 -11994.6831 42.8377 455864.1957 -7.0936 -4.4721 SMD 2529700 -18.3417 -4.80955 -19.5619 0 0 -124.057 PRESSURE: 2529700 -12525.5 -83.3261 7.9272 -83.3261 -11809.2 -588.793 23.9136 -600.281 -13893.1 GPRESSURE: 2529700 -78.7589 42.1958 -1.97244 -32.3333 355.333 -371.079 39.9225 -143.789 -1412.05 PRESSAVG: 2529700 414.491 -39.6965 -0.453799 -39.6965 661.475 -66.4671 15.0068 -75.3366 -1077.94 GPRESSAVG: 2529700 420.497 -48.0944 -6.16959 -36.0059 673.566 -62.7721 6.04125 -76.6363 -1086.87 ENERGY: 2529700 6411.6130 12261.5913 4973.3882 240.4125 -113083.7458 1040.4321 1.4407 0.0000 35280.7776 -52874.0904 309.1082 -88154.8680 -52686.6414 309.3474 -12742.5960 -378.4929 456592.5873 -0.6588 2.3964 SMD 2529800 -18.4979 -4.74188 -20.18 0 -0 90.3117 PRESSURE: 2529800 -11767 130.02 89.8718 130.02 -11386.9 -89.2437 102.729 -101.42 -13488.5 GPRESSURE: 2529800 497.334 -72.2772 20.1428 -170.661 833.375 -74.9974 94.3536 11.7251 -1106.07 PRESSAVG: 2529800 468.544 -7.09124 -15.6214 -7.09124 839.585 33.2674 -1.57083 19.5315 -1331.47 GPRESSAVG: 2529800 462.883 -11.1261 -9.7373 -9.838 824.008 28.9258 5.48185 17.2433 -1324.03 ENERGY: 2529800 6364.6333 12441.9065 4963.1776 256.7769 -113517.0176 1142.9013 0.8165 0.0000 35418.6074 -52928.1982 310.3158 -88346.8056 -52734.5272 309.9430 -12214.1172 74.8784 456323.6574 -7.7788 -12.3803 SMD 2529900 -18.0675 -4.26751 -20.8256 0 -0 314.26 PRESSURE: 2529900 -12336.9 300.646 241.821 300.646 -12078.9 206.101 245.466 199.289 -14366.9 GPRESSURE: 2529900 180.316 24.8362 60.4191 29.8577 196.377 129.074 276.008 106.275 -1898.04 PRESSAVG: 2529900 523.771 -16.7435 40.644 -16.7435 749.856 41.0824 46.8873 37.2602 -1225.93 GPRESSAVG: 2529900 513.255 -7.96493 43.8626 -16.2675 757.309 42.1336 51.1972 29.5136 -1229.25 ENERGY: 2529900 6424.7275 12345.5673 4995.9599 254.5459 -113416.4996 1173.9639 1.3182 0.0000 35270.7821 -52949.6349 309.0207 -88220.4170 -52763.3811 309.8537 -12927.5818 -507.1167 457087.8263 15.9002 13.7710 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2530000 -18.145 -4.07014 -20.6962 0 -0 268.939 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2530000 -11609.1 -6.33473 263.715 -6.33473 -11379 118.44 301.129 92.4183 -12769.1 GPRESSURE: 2530000 642.023 85.2563 299.533 -23.5645 1157.98 139.764 48.1129 287.479 -817.945 PRESSAVG: 2530000 460.194 7.87945 5.48964 7.87945 686.652 -64.0265 13.6375 -72.6115 -1285.01 GPRESSAVG: 2530000 465.913 2.49727 -0.0427425 15.2017 689.722 -57.9904 8.46241 -77.0577 -1295.44 TIMING: 2530000 CPU: 29144.6, 0.0229385/step Wall: 29144.6, 0.0229385/step, 30.1323 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530000 6374.6706 12424.2940 4997.2651 234.9439 -113824.5650 1502.3248 1.4602 0.0000 35346.0379 -52943.5684 309.6800 -88289.6063 -52762.4324 310.1067 -11919.0808 327.3511 455385.9573 -46.0549 -46.6004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2530000 WRITING COORDINATES TO DCD FILE AT STEP 2530000 WRITING COORDINATES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART VELOCITIES SMD 2530100 -18.0119 -4.48482 -20.2787 0 -0 123.552 PRESSURE: 2530100 -11556.3 111.239 327.347 111.239 -10945 -249.719 332.213 -248.779 -13398.9 GPRESSURE: 2530100 804.306 251.495 172.95 36.5002 1293.75 -143.027 90.4521 -174.612 -1199.57 PRESSAVG: 2530100 501.9 89.7456 91.8164 89.7456 790.557 -86.31 102.817 -93.8861 -1308.95 GPRESSAVG: 2530100 506.437 93.4704 96.9469 87.6205 776.092 -84.1917 94.0602 -84.6678 -1303.23 ENERGY: 2530100 6362.5141 12359.8375 4973.1825 256.1095 -113432.1960 1261.8119 1.1763 0.0000 35245.1953 -52972.3689 308.7965 -88217.5641 -52777.4931 309.3155 -11966.7423 299.4934 455704.9253 -5.4986 -6.8991 SMD 2530200 -18.0596 -4.628 -19.8021 0 0 -42.3379 PRESSURE: 2530200 -12330.6 97.9807 -259.484 97.9807 -11162 467.984 -247.474 475.925 -13576.1 GPRESSURE: 2530200 118.625 -1.05553 -361.712 9.53743 599.687 193.474 -210.311 260.163 -1319.29 PRESSAVG: 2530200 514.168 51.856 39.9679 51.856 777.506 12.0747 45.3303 17.4959 -1260.56 GPRESSAVG: 2530200 516.609 39.3247 29.1894 47.9789 780.5 0.0359716 50.825 16.2856 -1255.5 ENERGY: 2530200 6412.1861 12290.5028 4940.6932 258.2875 -113723.4797 1352.9274 1.5212 0.0000 35526.3655 -52940.9960 311.2599 -88467.3615 -52752.7618 310.0851 -12356.2325 -200.3263 455803.0131 10.3725 13.8703 SMD 2530300 -18.2369 -5.10325 -19.94 0 -0 5.22305 PRESSURE: 2530300 -11822.9 -142.682 181.181 -142.682 -11528.6 270.032 191.833 279.081 -12945.2 GPRESSURE: 2530300 548.978 -23.0196 -22.6917 -17.7368 553.297 216.283 98.6894 59.1839 -923.49 PRESSAVG: 2530300 487.146 -36.3644 -13.8251 -36.3644 765.728 39.8633 -0.244333 50.4434 -1321.26 GPRESSAVG: 2530300 480.478 -33.4362 -13.5299 -38.3358 776.432 39.0074 4.61657 53.3771 -1326.12 ENERGY: 2530300 6494.2534 12342.3685 5028.2010 253.7669 -113618.4538 1312.2989 0.6986 0.0000 35232.9510 -52953.9155 308.6892 -88186.8666 -52771.9942 309.8056 -12098.8765 59.5951 455737.4210 -22.7942 -23.0706 SMD 2530400 -18.1724 -5.36389 -20.1222 0 -0 68.1733 PRESSURE: 2530400 -11184.9 -315.023 450.938 -315.023 -11081.6 -110.269 458.828 -93.3257 -13414.3 GPRESSURE: 2530400 1188.1 -313.777 150.257 -182.839 1015.34 -2.21269 118.794 -25.1205 -1096.63 PRESSAVG: 2530400 503.272 -67.0952 -0.541765 -67.0952 681.435 48.2553 4.74707 61.1407 -1151.45 GPRESSAVG: 2530400 507.493 -59.5507 3.78878 -65.9847 676.731 63.7719 0.00169083 50.6427 -1149.79 ENERGY: 2530400 6408.7746 12419.9421 4974.8035 267.8061 -113385.3924 1370.7574 1.7227 0.0000 35037.2812 -52904.3049 306.9749 -87941.5861 -52721.0789 309.3336 -11893.5843 368.9358 456318.0256 11.0857 11.4780 SMD 2530500 -18.0575 -5.26164 -19.8888 0 0 -13.2599 PRESSURE: 2530500 -11793.6 517.929 331.833 517.929 -11756.2 -247.526 338.216 -233.332 -13599.4 GPRESSURE: 2530500 393.496 164.131 210.208 316.773 433.708 -149.622 45.2061 -189.011 -1400.73 PRESSAVG: 2530500 476.869 2.99102 9.75605 2.99102 671.028 -73.9807 16.9706 -56.6142 -1152.9 GPRESSAVG: 2530500 474.158 4.44892 3.42111 -6.15158 666.495 -85.9345 12.6469 -42.4972 -1149.11 ENERGY: 2530500 6548.7784 12380.0838 5054.1280 249.8336 -113599.7323 1262.3464 1.4212 0.0000 35306.2139 -52796.9270 309.3311 -88103.1409 -52617.4177 309.8815 -12383.0688 -191.1765 456446.6096 -1.6679 -2.8198 SMD 2530600 -18.2051 -5.18706 -19.4716 0 0 -158.564 PRESSURE: 2530600 -11362 283.136 -43.1897 283.136 -10924.8 -235.207 -34.2774 -239.024 -13250.2 GPRESSURE: 2530600 1005.3 83.3755 -30.1784 277.603 1025.99 -101.673 24.5285 -108.118 -599.107 PRESSAVG: 2530600 547.242 9.46946 51.1595 9.46946 686.639 -114.941 60.4832 -114.47 -1172.11 GPRESSAVG: 2530600 547.433 4.24135 60.9741 29.0688 692.975 -107.529 53.8749 -121.954 -1168.65 ENERGY: 2530600 6441.2010 12418.6280 4972.2105 236.3044 -113751.3406 1596.6319 0.7029 0.0000 35171.6277 -52914.0344 308.1519 -88085.6620 -52728.1386 310.5929 -11845.6679 477.3928 456002.6179 20.5905 23.9197 SMD 2530700 -18.3896 -5.44478 -19.6132 0 0 -109.712 PRESSURE: 2530700 -12354.1 -37.3999 177.771 -37.3999 -11888.9 149.847 184.932 140.595 -13704.9 GPRESSURE: 2530700 32.2582 -48.3421 136.302 80.1287 387.603 45.2399 64.3305 127.994 -1536.12 PRESSAVG: 2530700 417.476 51.2867 15.72 51.2867 601.801 -98.9088 22.6818 -107.142 -1046.19 GPRESSAVG: 2530700 415.981 47.4962 21.4591 46.8364 604.401 -108.875 31.92 -103.684 -1056.79 ENERGY: 2530700 6524.4138 12337.7261 5021.6479 254.5812 -113324.7770 1212.0797 0.8293 0.0000 35102.8342 -52870.6649 307.5492 -87973.4991 -52681.1969 309.6480 -12649.2869 -372.0863 456380.5229 -8.9702 -12.1353 SMD 2530800 -18.2232 -5.36354 -19.8051 0 0 -43.4045 PRESSURE: 2530800 -11748.5 -178.037 74.4048 -178.037 -11934 -152.14 74.1514 -156.274 -13442 GPRESSURE: 2530800 387.76 -36.5052 -101.669 -241.969 523.537 -48.3723 -64.4467 -174.891 -1315.71 PRESSAVG: 2530800 399.641 -0.857699 45.5446 -0.857699 713.894 -31.291 51.6826 -37.6932 -1021.77 GPRESSAVG: 2530800 405.213 -3.07747 42.9416 -4.67516 709.435 -25.6097 58.3679 -38.6248 -1019 ENERGY: 2530800 6408.8275 12311.7555 5028.9079 258.4356 -113323.8324 1120.0188 0.4669 0.0000 35498.1921 -52697.2281 311.0131 -88195.4202 -52504.9446 310.1397 -12374.8230 -134.8042 456478.5252 30.5896 31.8821 SMD 2530900 -17.8065 -5.07359 -20.3199 0 -0 135.089 PRESSURE: 2530900 -11427.5 -508.954 -16.462 -508.954 -11299.3 185.77 -13.9674 177.983 -13220.5 GPRESSURE: 2530900 812.914 -224.585 -144.068 -376.401 896.876 67.123 -47.4789 50.8084 -1266.57 PRESSAVG: 2530900 451.459 -173.147 33.9595 -173.147 648.651 -42.1786 33.4753 -47.5208 -1140.45 GPRESSAVG: 2530900 448.554 -168.702 26.1831 -167.239 649.55 -44.268 31.2917 -44.3863 -1145.92 ENERGY: 2530900 6486.2961 12410.4857 4999.6547 248.1752 -113462.0812 1233.5759 1.0471 0.0000 35467.9004 -52614.9460 310.7477 -88082.8464 -52431.6886 311.0362 -11982.4307 147.7395 455083.0386 -13.4478 -15.9375 SMD 2531000 -17.8188 -4.86187 -19.8099 0 0 -42.4038 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2531000 WRITING COORDINATES TO RESTART FILE AT STEP 2531000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2531000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2531000 -11845.8 -340.221 -46.7803 -340.221 -11249.9 -69.6207 -32.0977 -86.7848 -13405 GPRESSURE: 2531000 517.383 -233.043 5.78327 -143.778 1169.08 -74.8971 89.7053 -106.497 -1401.52 PRESSAVG: 2531000 544.076 -121.596 9.63297 -121.596 695.316 2.31114 21.0379 -10.0933 -1201.79 GPRESSAVG: 2531000 545.337 -120.003 14.6132 -127.809 703.877 8.45999 18.4674 -11.2192 -1200.31 TIMING: 2531000 CPU: 29167.6, 0.0229617/step Wall: 29167.6, 0.0229617/step, 30.1563 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2531000 6424.2815 12296.7530 4977.7348 245.1620 -113506.4455 1408.7063 1.8491 0.0000 35488.9662 -52662.9925 310.9323 -88151.9587 -52475.4233 311.4979 -12166.8832 94.9789 455273.6430 12.5342 16.3023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2531000 SMD 2531100 -18.4946 -4.7534 -19.9456 0 -0 4.37956 PRESSURE: 2531100 -11840.2 -286.853 -265.942 -286.853 -11042.6 37.7731 -245.407 14.2441 -13491.6 GPRESSURE: 2531100 674.46 -38.9682 -172.542 -145.676 1097.43 -144.007 -191.165 -176.555 -1182.87 PRESSAVG: 2531100 642.936 -132.221 11.4644 -132.221 748.821 16.2923 27.1625 -0.856271 -1363.48 GPRESSAVG: 2531100 640.14 -134.324 3.98041 -130.406 745.423 4.74547 32.1635 -6.54044 -1353.83 ENERGY: 2531100 6441.4722 12394.9765 5046.7242 236.9053 -113442.9369 1311.0783 1.6469 0.0000 35397.8957 -52612.2379 310.1343 -88010.1336 -52423.5855 310.2101 -12124.7805 196.3401 454811.6972 9.4246 10.5764 SMD 2531200 -18.5274 -4.70295 -19.9056 0 0 -9.86241 PRESSURE: 2531200 -11760.9 -94.8134 61.6922 -94.8134 -11627.4 -343.903 95.7507 -379.792 -13640.3 GPRESSURE: 2531200 529.772 5.80083 -70.5623 17.7881 545.506 -213.752 91.7994 -320.562 -1527.7 PRESSAVG: 2531200 561.44 -153.979 -99.2274 -153.979 744.328 -24.72 -70.1555 -56.9253 -1310.41 GPRESSAVG: 2531200 565.205 -154.149 -93.6931 -155.719 733.332 -12.7077 -74.0958 -59.3328 -1318.14 ENERGY: 2531200 6482.4739 12409.6120 5020.7262 262.3014 -113536.3124 1351.0633 2.2657 0.0000 35352.9886 -52654.8814 309.7409 -88007.8700 -52473.0871 311.1143 -12342.8643 -150.8063 454748.6384 -1.5462 -6.5332 LDB: ============= START OF LOAD BALANCING ============== 29179.8 LDB: ============== END OF LOAD BALANCING =============== 29179.8 SMD 2531300 -17.6379 -5.34493 -20.1642 0 -0 79.6313 PRESSURE: 2531300 -11651.4 -392.418 -121.658 -392.418 -11095.6 199.827 -107.224 187.661 -13181.6 GPRESSURE: 2531300 887.759 -298.828 -75.6992 29.8442 1058.15 51.598 -88.8636 160.019 -1084.53 PRESSAVG: 2531300 622.312 -111.573 -55.7451 -111.573 729.123 -32.2016 -37.5634 -53.7533 -1329.73 GPRESSAVG: 2531300 622.961 -106.133 -59.4015 -117.06 729.607 -37.9128 -38.0438 -41.3552 -1324.6 ENERGY: 2531300 6417.1033 12421.1001 5019.1642 233.6546 -113659.5693 1459.8601 1.7442 0.0000 35385.2308 -52721.7120 310.0234 -88106.9428 -52536.2431 311.3486 -11976.2308 287.1249 453867.3647 7.2361 9.3237 LDB: ============= START OF LOAD BALANCING ============== 29182 LDB: TIME 29182 LOAD: AVG 1.50056 MAX 1.54242 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22001 LDB: TIME 29182 LOAD: AVG 1.50056 MAX 1.54242 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22001 LDB: ============== END OF LOAD BALANCING =============== 29182 SMD 2531400 -17.0879 -5.5689 -20.3545 0 -0 145.369 PRESSURE: 2531400 -12122.5 -277.588 -109.777 -277.588 -11739.9 456.773 -103.537 466.535 -13567.5 GPRESSURE: 2531400 243.952 -21.0002 -193.193 -91.3705 351.646 163.839 -172.414 236.022 -1324.96 PRESSAVG: 2531400 530.287 -177.184 -8.95626 -177.184 679.296 -21.0577 0.843879 -22.9837 -1208.58 GPRESSAVG: 2531400 529.611 -176.605 -7.50659 -185.051 691.66 -25.8163 -1.00433 -32.8123 -1216.7 ENERGY: 2531400 6503.5264 12356.3634 5051.1877 267.4522 -113085.7125 1002.5994 0.7140 0.0000 35208.8791 -52694.9904 308.4783 -87903.8695 -52512.2132 310.1182 -12476.6546 -243.1199 456109.1723 0.3337 1.5234 SMD 2531500 -16.6719 -5.68153 -20.0252 0 -0 30.641 PRESSURE: 2531500 -11389.5 -344.503 167.003 -344.503 -11145.8 -47.6717 170.776 -37.2495 -13828.8 GPRESSURE: 2531500 1043.45 -13.3823 56.4556 -253.163 991.603 34.5788 75.8559 123.488 -1325.83 PRESSAVG: 2531500 516.456 -106.579 27.6178 -106.579 658.482 13.5749 31.5127 20.004 -1227.46 GPRESSAVG: 2531500 519.617 -108.621 26.1244 -98.031 649.816 15.9289 39.8048 24.3651 -1222.39 ENERGY: 2531500 6465.0860 12329.2602 5065.7537 261.6053 -113543.6890 1309.1266 1.7626 0.0000 35437.6931 -52673.4014 310.4830 -88111.0946 -52484.8193 310.9400 -12121.3633 236.4093 455044.9223 -17.5063 -17.6513 SMD 2531600 -16.2403 -5.88978 -19.9868 0 -0 16.9672 PRESSURE: 2531600 -11689.7 -374.385 -281.461 -374.385 -11027.1 39.5898 -281.751 55.9422 -13659.3 GPRESSURE: 2531600 531.977 -39.455 49.1499 -145.935 610.602 72.8905 -24.5463 -116.299 -1200.41 PRESSAVG: 2531600 506.425 -90.5246 -116.098 -90.5246 724.186 44.9023 -113.212 58.8129 -1264.04 GPRESSAVG: 2531600 507.555 -87.5882 -116.195 -94.5612 715.358 51.5795 -118.788 51.9422 -1256.41 ENERGY: 2531600 6502.2535 12377.6788 5027.0143 248.3032 -113144.7539 1106.3438 2.1613 0.0000 35142.5559 -52738.4431 307.8972 -87880.9990 -52556.9191 309.4466 -12125.3451 -19.2781 455879.4188 -11.1418 -11.1661 SMD 2531700 -16.4037 -5.70723 -19.7183 0 0 -76.6801 PRESSURE: 2531700 -11898.4 -115.878 -338.623 -115.878 -12154.5 -320.746 -334.969 -299.691 -13979.3 GPRESSURE: 2531700 349.123 -108.211 -106.661 -22.399 6.11811 -236.12 -46.5583 -237.896 -1645.13 PRESSAVG: 2531700 479.009 -23.8571 -31.4342 -23.8571 692.005 79.6077 -30.9807 100.184 -1174.06 GPRESSAVG: 2531700 479.266 -20.0869 -28.0767 -12.1235 697.626 71.9031 -27.383 97.7509 -1173.77 ENERGY: 2531700 6456.2430 12194.1712 4994.4327 247.5345 -112860.7910 736.5864 1.3539 0.0000 35495.2122 -52735.2571 310.9870 -88230.4693 -52548.0467 309.9164 -12677.4258 -429.9643 456556.1123 -1.0153 1.0402 SMD 2531800 -17.0704 -5.89776 -19.877 0 0 -21.8698 PRESSURE: 2531800 -11858.2 198.65 -194.034 198.65 -11464.1 375.373 -189.769 399.951 -13884.4 GPRESSURE: 2531800 281.14 141.787 -66.1609 0.179982 696.621 72.0366 -36.4052 62.8182 -1595.9 PRESSAVG: 2531800 544.614 -50.0707 16.912 -50.0707 707.549 -115.267 20.3996 -91.2403 -1188.93 GPRESSAVG: 2531800 538.937 -56.8917 9.37408 -58.6085 709.024 -109.393 22.9869 -82.6522 -1198.03 ENERGY: 2531800 6434.5989 12259.5240 5049.0097 249.0624 -113152.7809 983.6463 2.1294 0.0000 35493.8800 -52680.9303 310.9753 -88174.8103 -52492.7713 311.1904 -12402.2591 -206.0477 455886.9373 21.0769 16.6428 SMD 2531900 -17.2536 -5.32077 -19.7823 0 0 -55.1403 PRESSURE: 2531900 -11792.5 57.0545 -372.278 57.0545 -11061.6 73.1797 -371.546 84.5023 -13554.3 GPRESSURE: 2531900 504.266 39.3167 -238.144 -33.8853 937.274 43.0441 -241.426 -47.3819 -1281.25 PRESSAVG: 2531900 513.727 -15.6646 -8.07499 -15.6646 715.44 -49.9443 -5.43546 -31.5948 -1198.4 GPRESSAVG: 2531900 506.395 -8.70514 -2.14501 -17.0223 714.296 -63.4285 -6.44483 -38.8172 -1196.22 ENERGY: 2531900 6420.3527 12336.7683 5079.5475 258.5341 -113359.5354 1102.9541 2.2430 0.0000 35363.0683 -52796.0673 309.8292 -88159.1357 -52610.3941 309.9431 -12136.1272 53.4284 454554.0668 10.2557 8.1580 SMD 2532000 -17.3681 -5.69837 -19.6882 0 0 -88.1593 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2532000 -11829.8 -197.836 -271.023 -197.836 -11421.7 -36.4443 -267.174 -32.5522 -13173.1 GPRESSURE: 2532000 470.15 201.949 -154.311 73.1723 667.569 -130.932 -66.8078 37.2353 -1199.01 PRESSAVG: 2532000 492.175 -59.3451 -42.1534 -59.3451 742.671 -32.9501 -40.5784 -29.7337 -1112.85 GPRESSAVG: 2532000 492.659 -52.4113 -38.5418 -55.1541 736.682 -17.5209 -45.8909 -20.596 -1110.83 TIMING: 2532000 CPU: 29190.5, 0.0229665/step Wall: 29190.5, 0.0229665/step, 30.1563 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2532000 6392.1475 12308.3512 5052.6208 268.9767 -113044.3062 925.2075 2.0352 0.0000 35321.9779 -52772.9894 309.4692 -88094.9673 -52584.4347 309.9178 -12141.5275 -20.4319 455479.9410 40.6662 39.5052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2532000 WRITING COORDINATES TO DCD FILE AT STEP 2532000 WRITING COORDINATES TO RESTART FILE AT STEP 2532000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2532000 FINISHED WRITING RESTART VELOCITIES SMD 2532100 -17.2013 -5.24505 -19.8187 0 0 -43.1678 PRESSURE: 2532100 -11714.6 -282.756 73.9033 -282.756 -11596 207.577 76.5126 214.667 -13098.1 GPRESSURE: 2532100 489.598 -167.908 -16.757 -134.551 755.528 7.1048 -216.583 140.635 -891.04 PRESSAVG: 2532100 503.327 -70.6735 -13.8832 -70.6735 795.691 -17.5509 -9.65936 -11.8385 -1262.38 GPRESSAVG: 2532100 506.004 -59.3125 -24.4651 -74.5487 799.455 -11.4489 0.314667 -21.8701 -1263.06 ENERGY: 2532100 6383.6372 12314.3972 5017.0941 271.4523 -113430.3064 1282.2283 0.9413 0.0000 35468.4425 -52692.1134 310.7524 -88160.5560 -52504.4276 310.3827 -12136.2151 118.0290 454659.5121 12.2140 14.1322 SMD 2532200 -17.1466 -4.79106 -20.4371 0 -0 171.285 PRESSURE: 2532200 -11453.8 -114.327 236.979 -114.327 -10847.6 33.6491 236.423 35.242 -13183.6 GPRESSURE: 2532200 570.896 -199.933 -52.1439 -63.9406 965.756 28.651 -61.9412 -10.219 -1082.73 PRESSAVG: 2532200 503.09 -115.424 -16.8998 -115.424 739.25 -47.7929 -15.4493 -43.0796 -1226.5 GPRESSAVG: 2532200 506.038 -145.248 -16.5292 -118.932 737.497 -56.5423 -24.1028 -31.1895 -1227.45 ENERGY: 2532200 6358.0270 12253.4187 5058.0470 230.5618 -113186.0678 1247.3410 1.0589 0.0000 35302.5450 -52735.0683 309.2989 -88037.6133 -52548.3446 310.3554 -11828.3227 151.3068 456275.7124 5.2815 5.3613 SMD 2532300 -16.8301 -5.04006 -20.2025 0 -0 89.4412 PRESSURE: 2532300 -11573.1 -174.854 324.77 -174.854 -10944.7 -560.447 324.606 -562.284 -13233.8 GPRESSURE: 2532300 346.576 89.0313 119.571 3.49575 759.819 -409.113 111.488 -187.832 -1191.83 PRESSAVG: 2532300 464.389 -147.878 24.075 -147.878 808.151 -31 26.2492 -30.1987 -1243.76 GPRESSAVG: 2532300 466.122 -139.114 24.0642 -145.562 812.016 -25.9908 36.2386 -41.2727 -1236.87 ENERGY: 2532300 6478.2877 12267.0831 4982.3133 242.2591 -113296.1485 1382.2406 0.7478 0.0000 35274.2564 -52668.9605 309.0511 -87943.2169 -52488.1880 310.4929 -11917.2176 -28.4769 456393.0543 9.5931 13.7570 SMD 2532400 -17.0616 -5.15895 -19.9654 0 -0 6.7312 PRESSURE: 2532400 -11698.9 -206.365 -29.9251 -206.365 -11027.6 57.8107 -30.7208 46.8503 -13352.3 GPRESSURE: 2532400 725.849 -113.801 -91.1984 -255.174 1405.97 47.5204 -65.636 59.2732 -1203.25 PRESSAVG: 2532400 347.271 -104.818 14.3693 -104.818 798.167 -29.816 11.5078 -34.5167 -1198.24 GPRESSAVG: 2532400 348.529 -102.03 20.4049 -107.163 805.664 -35.112 11.3243 -29.11 -1192.48 ENERGY: 2532400 6491.9419 12219.0495 5002.8472 255.3889 -113266.6049 1348.8736 0.6449 0.0000 35356.9184 -52590.9404 309.7753 -87947.8589 -52406.9648 310.5087 -12026.2750 309.5215 456322.8402 -17.5998 -12.7621 SMD 2532500 -16.9665 -4.99281 -20.0278 0 -0 28.0651 PRESSURE: 2532500 -12393.9 81.6563 266.151 81.6563 -11691.9 149.022 261.22 140.882 -13472 GPRESSURE: 2532500 340.102 127.706 220.443 28.6315 959.549 68.8991 234.591 180.642 -1153.26 PRESSAVG: 2532500 378.066 -64.4256 62.1447 -64.4256 806.262 -11.714 59.1096 -21.1381 -1151.03 GPRESSAVG: 2532500 378.057 -67.4483 66.5038 -56.2968 798.835 -9.63824 56.0057 -21.4864 -1157.14 ENERGY: 2532500 6375.9316 12260.7616 5029.3959 252.7338 -113243.9654 1183.9714 1.0232 0.0000 35508.6891 -52631.4588 311.1050 -88140.1478 -52445.3871 310.8431 -12519.2865 48.7983 455603.1093 11.0998 6.5837 SMD 2532600 -17.1956 -5.35688 -20.2093 0 -0 90.7596 PRESSURE: 2532600 -12252.3 -452.999 222.822 -452.999 -11488.3 282.167 214.037 279.306 -13016.8 GPRESSURE: 2532600 246.267 -295.731 67.6866 -263.565 733.347 99.2863 -32.337 329.59 -848.192 PRESSAVG: 2532600 304.945 -133.353 84.6225 -133.353 780.662 75.446 74.9763 68.279 -968.37 GPRESSAVG: 2532600 304.727 -132.111 81.9891 -130.244 775.69 70.6323 66.9903 59.0842 -978.033 ENERGY: 2532600 6418.3440 12255.6120 4954.8634 242.4285 -113133.9344 1152.0925 0.5325 0.0000 35497.1636 -52612.8978 311.0041 -88110.0614 -52419.3840 310.1949 -12252.4636 43.8072 455862.0914 39.0789 34.1281 SMD 2532700 -17.1894 -5.69042 -19.5278 0 0 -146.328 PRESSURE: 2532700 -11987.1 -70.3347 25.451 -70.3347 -10753.9 316.691 24.7591 314.058 -12912.1 GPRESSURE: 2532700 115.983 57.0402 -118.661 65.0378 984.034 178.834 -19.2497 191.994 -1028.61 PRESSAVG: 2532700 337.506 -133.288 119.735 -133.288 757.629 129.9 117.651 128.077 -1056.18 GPRESSAVG: 2532700 322.081 -135.095 120.055 -137.661 756.09 129.379 116.071 136.203 -1052.8 ENERGY: 2532700 6314.5768 12312.0906 4968.4599 251.2574 -112771.4588 948.2214 0.1977 0.0000 35340.6178 -52636.0373 309.6325 -87976.6551 -52444.6099 309.6922 -11884.3630 23.8024 456582.1527 12.9845 8.4577 SMD 2532800 -17.6018 -5.31358 -19.7777 0 0 -59.8477 PRESSURE: 2532800 -12238.6 -151.116 384.041 -151.116 -11692 102.054 383.761 103.324 -13142.9 GPRESSURE: 2532800 218.052 130.594 133.354 -158.334 432.03 240.351 329.745 -10.8793 -1190.43 PRESSAVG: 2532800 326.501 -40.2296 13.767 -40.2296 712.861 51.77 13.5568 48.0984 -1134.15 GPRESSAVG: 2532800 335.725 -40.6663 12.2906 -45.4222 726.494 53.2673 22.9042 53.7072 -1132.69 ENERGY: 2532800 6397.1657 12350.5520 5041.1729 240.5906 -113310.9702 1181.4705 0.4704 0.0000 35518.8928 -52580.6552 311.1944 -88099.5481 -52389.8070 310.7991 -12357.8342 -180.1176 456576.6781 -31.5950 -23.4918 SMD 2532900 -17.7396 -5.41183 -20.2661 0 -0 109.458 PRESSURE: 2532900 -12529.6 -98.5073 234.021 -98.5073 -11610.1 138.067 235.696 142.432 -13388.6 GPRESSURE: 2532900 -173.813 73.0032 204.098 -148.497 499.542 -12.1702 79.7133 116.477 -1327.66 PRESSAVG: 2532900 397.103 -63.1638 37.0977 -63.1638 737.965 103.742 37.1305 107.744 -1116.55 GPRESSAVG: 2532900 398.627 -64.7853 43.9642 -55.0948 742.035 104.192 29.8183 105.331 -1118.32 ENERGY: 2532900 6551.2343 12386.0543 5073.9908 239.9871 -113308.5292 1069.7042 0.5677 0.0000 35355.8844 -52631.1063 309.7663 -87986.9907 -52445.8883 310.5242 -12509.4325 -333.9781 456567.4850 6.1733 7.4467 SMD 2533000 -18.0972 -5.36816 -20.5453 0 -0 206.107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2533000 -11406 -45.2742 -117.228 -45.2742 -10988.5 -138.017 -120.841 -133.808 -12483.5 GPRESSURE: 2533000 763.538 -123.553 -101.116 -69.2625 955.301 -245.609 -37.8234 -98.2698 -662.188 PRESSAVG: 2533000 377.777 -6.85725 43.2454 -6.85725 710.68 61.7701 43.2754 64.6125 -1050.18 GPRESSAVG: 2533000 377.158 -4.78147 34.2405 -2.36812 698.526 63.9396 52.0734 61.9236 -1051.82 TIMING: 2533000 CPU: 29213.5, 0.0229456/step Wall: 29213.5, 0.0229456/step, 30.1225 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2533000 6443.8856 12333.8596 5049.2487 253.1577 -113324.4946 1232.2481 0.9216 0.0000 35409.2213 -52601.9520 310.2336 -88011.1733 -52419.3413 311.6810 -11625.9710 352.2170 456205.9258 12.7600 7.9555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2533000 WRITING COORDINATES TO DCD FILE AT STEP 2533000 WRITING COORDINATES TO RESTART FILE AT STEP 2533000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2533000 FINISHED WRITING RESTART VELOCITIES SMD 2533100 -18.004 -5.07484 -20.392 0 -0 152.519 PRESSURE: 2533100 -11705.5 212.868 126.238 212.868 -11257.6 276.319 124.599 281.662 -13006 GPRESSURE: 2533100 738.781 -71.0814 81.9097 -47.973 1068.67 -57.2302 -105.839 -156.563 -902.992 PRESSAVG: 2533100 376.88 -4.41577 -11.1026 -4.41577 687.829 -40.8667 -16.9615 -35.7454 -1106.21 GPRESSAVG: 2533100 374.731 -3.77914 -9.38346 -4.74077 699.889 -36.0378 -17.2176 -34.097 -1106.27 ENERGY: 2533100 6435.6171 12347.8977 5058.7484 249.2225 -113107.9371 1369.8711 1.4084 0.0000 35063.0136 -52582.1582 307.2003 -87645.1718 -52398.5086 310.1794 -11989.6925 301.4857 456289.0257 -13.8343 -10.5488 SMD 2533200 -18.458 -4.80082 -20.3704 0 -0 144.657 PRESSURE: 2533200 -11947.6 86.4815 -48.0135 86.4815 -11480.2 330.935 -54.0469 341.963 -13324.7 GPRESSURE: 2533200 377.723 -47.7501 -145.506 3.1807 569.419 32.5538 -130.225 152.439 -1295.02 PRESSAVG: 2533200 396.188 29.0876 -48.2501 29.0876 780.193 78.6858 -52.2539 84.2779 -1167.95 GPRESSAVG: 2533200 397.226 30.7216 -41.4666 16.4968 769.92 71.4961 -60.4923 78.0282 -1157.61 ENERGY: 2533200 6462.3264 12339.4328 5049.6963 240.1476 -113303.9952 1252.6645 1.2520 0.0000 35312.5687 -52645.9069 309.3868 -87958.4756 -52458.2849 310.1364 -12250.8737 -115.9606 457491.1248 2.8092 3.1782 SMD 2533300 -18.1957 -5.21824 -20.4415 0 -0 169.018 PRESSURE: 2533300 -11369.3 -474.732 327.063 -474.732 -11321.5 56.1839 329.429 78.4271 -12758.3 GPRESSURE: 2533300 635.354 -237.862 370.871 -192.595 890.957 25.7709 34.8757 79.4234 -812.716 PRESSAVG: 2533300 550.398 -41.206 4.1823 -41.206 705.076 10.3334 5.3982 26.4772 -1244.55 GPRESSAVG: 2533300 561.142 -34.775 -8.82703 -41.6294 697.335 8.20507 14.1263 34.9104 -1246.42 ENERGY: 2533300 6397.6961 12238.7575 5105.5208 231.4692 -113257.8866 1296.2820 1.5609 0.0000 35310.4595 -52676.1407 309.3683 -87986.6002 -52487.2878 310.2567 -11816.3457 237.8652 457383.6118 3.6429 4.0174 SMD 2533400 -17.5556 -5.22951 -20.0094 0 -0 18.5601 PRESSURE: 2533400 -11833.5 -24.5785 133.095 -24.5785 -11494.9 -56.7793 134.871 -42.6875 -13710.8 GPRESSURE: 2533400 414.476 161.348 151.007 190.734 608.554 9.04796 163.131 -52.3665 -1281.34 PRESSAVG: 2533400 509.135 -7.98106 28.7585 -7.98106 633.984 -96.6582 29.0249 -78.9517 -1202.47 GPRESSAVG: 2533400 503.105 -20.2159 43.68 8.00671 640.219 -99.1133 21.7754 -68.2964 -1206.83 ENERGY: 2533400 6549.7395 12309.2485 5050.2712 247.0057 -113459.8094 1381.7038 1.3351 0.0000 35207.8736 -52712.6319 308.4695 -87920.5055 -52532.7135 310.1306 -12346.4122 -86.1023 456927.1362 -19.7847 -21.1687 SMD 2533500 -17.457 -5.23262 -20.0026 0 -0 15.8372 PRESSURE: 2533500 -11803.9 -123.165 345.273 -123.165 -11410.4 -114.682 349.329 -101.881 -13468.4 GPRESSURE: 2533500 566.75 -170.072 60.8296 -158.098 624.164 -116.971 233.054 22.8271 -1049.47 PRESSAVG: 2533500 525.087 -54.2497 109.964 -54.2497 684.5 -138.616 113.602 -128.286 -1218.59 GPRESSAVG: 2533500 526.514 -55.4271 98.1527 -64.846 679.614 -128.983 112.386 -133.183 -1217.96 ENERGY: 2533500 6436.0016 12328.3671 5089.2614 225.7389 -113478.4600 1243.4074 1.7389 0.0000 35335.0904 -52818.8543 309.5841 -88153.9446 -52630.3659 309.8635 -12227.5756 47.1496 456686.1453 -3.0008 -3.9423 SMD 2533600 -17.4038 -5.1896 -20.6779 0 -0 250.095 PRESSURE: 2533600 -11987.8 -295.084 15.3703 -295.084 -10722.9 -272.905 4.76794 -262.354 -13796 GPRESSURE: 2533600 609.673 -287.554 -46.091 -228.107 1042.26 -180.297 -118.374 -72.5366 -1436.3 PRESSAVG: 2533600 508.003 -76.0631 -37.3035 -76.0631 675.535 -8.01853 -38.9954 4.89616 -1166.72 GPRESSAVG: 2533600 503.864 -85.4629 -35.3783 -74.636 685.745 -9.96403 -27.0829 0.665887 -1164.21 ENERGY: 2533600 6489.8501 12378.4903 5021.0000 251.3409 -113598.5267 1294.0912 1.1892 0.0000 35392.2152 -52770.3497 310.0846 -88162.5650 -52582.9732 310.7446 -12168.8686 71.8782 456587.0638 5.6048 8.4652 SMD 2533700 -17.482 -5.43365 -20.1935 0 -0 81.4731 PRESSURE: 2533700 -12662.6 -98.5781 228.881 -98.5781 -11399.5 159.821 223.238 167.778 -13447.5 GPRESSURE: 2533700 106.198 -172.566 -125.933 -192.266 690.755 -19.8901 11.5438 80.2094 -1462.83 PRESSAVG: 2533700 484.441 -73.1819 92.7196 -73.1819 758.412 -141.079 80.8236 -129.689 -1210.88 GPRESSAVG: 2533700 494.639 -64.8019 90.9347 -69.9362 752.081 -145.386 75.2972 -131.191 -1226.9 ENERGY: 2533700 6463.9127 12344.7657 5059.7831 247.7327 -113215.4189 1143.1864 0.3819 0.0000 35228.8753 -52726.7810 308.6535 -87955.6563 -52544.4139 310.5310 -12503.1892 -221.9601 457373.8102 10.6570 6.6063 SMD 2533800 -17.5573 -5.19876 -19.6544 0 0 -106.179 PRESSURE: 2533800 -11687.1 -225.066 38.1982 -225.066 -11126.3 -272.764 37.1162 -260.038 -13300.9 GPRESSURE: 2533800 781.978 -46.3852 -32.1683 26.3696 1006.38 -269.471 -88.2065 -268.676 -1131.97 PRESSAVG: 2533800 505.059 -45.7984 -126.924 -45.7984 636.602 -147.481 -131.319 -139.041 -1181.25 GPRESSAVG: 2533800 505.931 -31.9772 -129.451 -45.1303 631.672 -145.032 -125.352 -133.182 -1176.65 ENERGY: 2533800 6379.4677 12308.2935 5049.3914 235.5349 -113185.3151 1273.1965 0.4743 0.0000 35242.3699 -52696.5870 308.7717 -87938.9568 -52511.8538 309.8653 -12038.1005 218.7960 457106.0066 -13.1980 -13.0148 SMD 2533900 -17.6186 -5.24802 -19.8399 0 0 -42.0711 PRESSURE: 2533900 -11421.7 -268.956 -315.038 -268.956 -10860 -46.0286 -317.105 -35.7695 -13716.3 GPRESSURE: 2533900 900.846 -3.06331 -87.9909 18.024 855.788 -60.2413 -47.479 20.5246 -1427.35 PRESSAVG: 2533900 518.682 -234.274 3.92372 -234.274 657.896 -99.1992 2.44061 -88.3111 -1210.72 GPRESSAVG: 2533900 507.584 -236.146 16.3494 -233.478 655.388 -94.9133 -3.25697 -89.7636 -1198.75 ENERGY: 2533900 6435.4970 12380.1279 5011.4308 242.2524 -113464.6698 1389.2959 0.5722 0.0000 35296.4326 -52709.0609 309.2454 -88005.4935 -52519.2043 309.1937 -11999.3647 109.7600 456914.5663 -11.3791 -11.9247 SMD 2534000 -17.6161 -5.26862 -20.5343 0 -0 198.818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2534000 -12088.6 -315.458 22.6147 -315.458 -11286.1 34.5808 19.7924 39.3554 -13176 GPRESSURE: 2534000 457.213 -93.7463 74.036 -96.6062 823.817 126.676 137.183 19.5027 -928.246 PRESSAVG: 2534000 428.594 -169.744 21.3301 -169.744 760.953 -66.3871 18.9852 -57.1907 -1153.39 GPRESSAVG: 2534000 432.464 -176.895 16.4235 -168.661 772.33 -63.5454 14.4898 -58.9825 -1155.5 TIMING: 2534000 CPU: 29236.4, 0.0228804/step Wall: 29236.4, 0.0228804/step, 30.0306 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2534000 6434.2870 12291.3044 5002.9072 227.9782 -113513.2363 1489.7703 0.5695 0.0000 35279.1741 -52787.2456 309.0942 -88066.4197 -52598.2940 310.2215 -12183.5667 117.5947 455541.0708 12.0539 16.4320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2534000 WRITING COORDINATES TO DCD FILE AT STEP 2534000 WRITING COORDINATES TO RESTART FILE AT STEP 2534000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2534000 FINISHED WRITING RESTART VELOCITIES SMD 2534100 -17.2152 -5.41381 -20.3675 0 -0 140.521 PRESSURE: 2534100 -12562 -254.666 -63.283 -254.666 -11414.2 -184.924 -69.2663 -176.901 -13876.6 GPRESSURE: 2534100 -150.351 25.9983 -12.6113 -176.019 630.188 -244.408 112.427 -209.242 -1657.66 PRESSAVG: 2534100 533.702 -240.654 99.5398 -240.654 719.848 4.9254 92.1851 14.3704 -1252.33 GPRESSAVG: 2534100 541.711 -235.081 92.9363 -244.783 721.543 -0.930446 82.5625 8.20972 -1258 ENERGY: 2534100 6362.0754 12318.6607 5044.1583 243.4270 -113104.9134 1050.6273 0.3839 0.0000 35451.3838 -52634.1970 310.6030 -88085.5808 -52449.7436 310.7093 -12617.5956 -392.6071 456519.2257 0.4069 1.7514 SMD 2534200 -17.1926 -5.70098 -19.7931 0 0 -59.3742 PRESSURE: 2534200 -12339.2 -662.155 223.063 -662.155 -11831.9 -376.761 215.75 -370.013 -13583.5 GPRESSURE: 2534200 -3.89867 -425.207 123.348 -362.589 418.914 -330.139 141.865 -394.755 -1435.6 PRESSAVG: 2534200 477.125 -156.912 -31.8666 -156.912 676.908 -26.3017 -37.4295 -17.7628 -1077.29 GPRESSAVG: 2534200 471.869 -147.674 -38.5247 -169.237 668.169 -32.1886 -26.1604 -5.79562 -1071.88 ENERGY: 2534200 6486.0003 12350.0890 5047.4625 245.6672 -113241.6756 1179.7612 1.0042 0.0000 35245.3868 -52686.3043 308.7982 -87931.6911 -52501.4232 310.9623 -12584.8807 -340.1942 457459.4990 25.5827 22.7180 SMD 2534300 -17.3283 -5.64292 -19.7889 0 0 -61.1906 PRESSURE: 2534300 -11479.2 -310.636 24.7678 -310.636 -11704.3 -50.4379 21.3526 -42.5678 -12830 GPRESSURE: 2534300 706.269 -356.074 -117.019 -264.329 841.407 -299.937 -81.1463 -230.399 -903.22 PRESSAVG: 2534300 447.756 -257.134 -13.2404 -257.134 683.25 -40.7589 -21.268 -30.8047 -1125.02 GPRESSAVG: 2534300 447.883 -272.552 -0.189428 -248.579 686.44 -39.273 -34.9805 -39.9333 -1132.22 ENERGY: 2534300 6318.3152 12527.8882 5022.0452 241.5208 -113267.0288 1265.1532 0.5702 0.0000 35236.8124 -52654.7236 308.7230 -87891.5360 -52468.8153 310.5022 -12004.4896 214.8189 457078.1128 1.9960 0.6994 SMD 2534400 -17.1465 -5.5337 -20.3217 0 -0 123.567 PRESSURE: 2534400 -12110.8 67.3537 -69.8929 67.3537 -12222.7 -188.56 -79.3656 -187.364 -13625.5 GPRESSURE: 2534400 331.378 -190.49 -127.636 -123.145 408.147 -271.551 81.8774 -234.315 -1450.27 PRESSAVG: 2534400 608.75 -104.769 -91.5533 -104.769 539.39 10.2646 -98.0173 16.7258 -1104.35 GPRESSAVG: 2534400 604.617 -101.832 -97.1339 -101.282 536.747 16.5272 -82.6943 25.5808 -1101.01 ENERGY: 2534400 6398.9004 12224.6189 5036.5040 251.4036 -113413.5518 1209.1089 1.0266 0.0000 35703.2051 -52588.7843 312.8093 -88291.9894 -52399.9662 311.0135 -12652.9937 -236.9157 456975.8263 14.5965 13.4528 SMD 2534500 -16.5319 -5.57083 -20.5151 0 -0 190.397 PRESSURE: 2534500 -11772.8 20.2634 -195.851 20.2634 -11382.1 361.397 -198.83 365.811 -13161.2 GPRESSURE: 2534500 523.809 146.347 -161.823 89.2023 703.415 184.747 -327.781 237.869 -1160.17 PRESSAVG: 2534500 382.5 -36.4093 -120.976 -36.4093 736.423 -17.7206 -126.635 -14.6268 -1110.51 GPRESSAVG: 2534500 382.236 -42.5758 -125.546 -39.9253 732.664 -24.8663 -129.591 -11.6005 -1112.73 ENERGY: 2534500 6338.9122 12272.0215 5050.4754 265.6316 -113224.9170 1192.2033 1.3424 0.0000 35566.2537 -52538.0769 311.6094 -88104.3306 -52351.0734 310.9140 -12105.3833 22.3515 455978.3302 2.8031 0.7225 SMD 2534600 -16.4896 -5.6494 -20.3433 0 -0 130.367 PRESSURE: 2534600 -11646.8 -236.558 -277.676 -236.558 -10741.8 210.375 -277.854 222.396 -13179.1 GPRESSURE: 2534600 763.827 -32.2035 -350.667 -84.9907 885.611 55.7829 -315.597 49.4478 -1223.21 PRESSAVG: 2534600 422.785 -75.9288 -95.7164 -75.9288 817.368 -50.5959 -96.3455 -44.1199 -1151.59 GPRESSAVG: 2534600 429.06 -57.9976 -86.1873 -71.6824 814.575 -44.0038 -91.0226 -72.4628 -1150.14 ENERGY: 2534600 6376.0945 12369.7587 4999.6538 236.1510 -113237.7716 1155.7568 1.0799 0.0000 35596.8229 -52502.4540 311.8772 -88099.2769 -52316.7401 312.1848 -11855.9147 142.0743 456006.5668 29.5208 31.1658 SMD 2534700 -16.5138 -5.8145 -20.3648 0 -0 137.497 PRESSURE: 2534700 -12001.3 -193.815 183.78 -193.815 -11743.9 6.44103 171.804 27.1367 -13320.6 GPRESSURE: 2534700 272.23 -116.982 67.8294 3.19835 424.811 -67.7805 52.0463 -15.4674 -1440.09 PRESSAVG: 2534700 381.047 -26.7185 -67.6004 -26.7185 760.205 -59.9784 -74.599 -43.6769 -1047.93 GPRESSAVG: 2534700 379.087 -43.3184 -64.0068 -32.7631 764.325 -56.3298 -63.9641 -36.1695 -1043.09 ENERGY: 2534700 6451.5502 12305.8206 5011.7478 242.8108 -112957.4029 1017.6317 2.6692 0.0000 35358.1271 -52567.0456 309.7859 -87925.1727 -52373.0729 311.1739 -12355.3033 -247.6815 456331.0970 31.1060 33.4421 SMD 2534800 -16.5075 -5.9421 -20.0845 0 -0 39.7767 PRESSURE: 2534800 -12002.3 -152.282 144.172 -152.282 -11406.5 -361.901 136.862 -345.888 -12210.6 GPRESSURE: 2534800 392.976 -46.6165 -42.9843 -18.4265 581.405 -199.528 74.2032 -221.14 -542.116 PRESSAVG: 2534800 449.008 -70.6748 70.7356 -70.6748 596.836 -32.1857 61.3688 -12.0677 -1038.28 GPRESSAVG: 2534800 453.942 -66.7866 63.3013 -70.4039 599.337 -34.1063 43.2312 -10.2736 -1043.76 ENERGY: 2534800 6398.8461 12288.6020 4992.4327 260.9247 -113031.7974 1115.2409 2.3916 0.0000 35439.8522 -52533.5072 310.5019 -87973.3594 -52341.2438 310.6028 -11873.1300 144.0883 455933.0332 2.5202 3.1743 SMD 2534900 -16.2296 -6.04357 -20.0487 0 -0 27 PRESSURE: 2534900 -11468.7 -244.896 -409.63 -244.896 -11218.2 78.1169 -414.458 83.2035 -13299.3 GPRESSURE: 2534900 710.8 -208.722 -230.808 -157.078 849.146 45.4045 -173.068 87.4531 -1120.43 PRESSAVG: 2534900 471.681 1.70248 22.0437 1.70248 607.339 -153.259 16.2027 -143.118 -1097.02 GPRESSAVG: 2534900 464.632 -2.36363 28.5655 12.8156 609.936 -154.284 23.3553 -130.08 -1096.79 ENERGY: 2534900 6355.1750 12330.7121 5064.0364 254.2576 -113377.6596 1380.5337 0.9075 0.0000 35359.8649 -52632.1724 309.8011 -87992.0374 -52441.8944 310.1742 -11995.4330 146.5054 456134.3053 -6.0002 -7.4079 SMD 2535000 -16.3141 -5.7737 -20.1001 0 -0 44.4917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2535000 -11334.8 -361.342 -212.644 -361.342 -11148.9 -174.637 -223.104 -176.729 -12980.1 GPRESSURE: 2535000 1016.97 -332.144 -176.343 -137.84 1017.17 -145.188 82.5893 -99.0967 -991.88 PRESSAVG: 2535000 458.701 -120.144 -37.4542 -120.144 542.127 -118.179 -43.6269 -118.044 -1119.54 GPRESSAVG: 2535000 457.532 -111.806 -37.4342 -126.898 536.588 -119.267 -42.1124 -120.194 -1111.54 TIMING: 2535000 CPU: 29259.4, 0.0230446/step Wall: 29259.4, 0.0230445/step, 30.2396 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2535000 6416.0740 12237.3722 4996.6228 257.4919 -113247.3777 1272.9001 2.2040 0.0000 35437.6323 -52627.0805 310.4825 -88064.7127 -52436.8720 309.9672 -11821.2509 347.4205 455923.8357 -39.5697 -39.1400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2535000 WRITING COORDINATES TO DCD FILE AT STEP 2535000 WRITING COORDINATES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART VELOCITIES SMD 2535100 -16.549 -5.86 -20.4196 0 -0 155.154 PRESSURE: 2535100 -11708.7 -410.754 160.759 -410.754 -11396.2 7.45039 156.23 2.1933 -12972.1 GPRESSURE: 2535100 619.358 -200.263 38.6434 -182.834 602.113 -80.3523 105.872 -34.4358 -889.112 PRESSAVG: 2535100 540.288 -91.648 122.908 -91.648 669.076 -201.995 115.7 -207.082 -1085.6 GPRESSAVG: 2535100 534.424 -91.2153 117.174 -92.6659 672.437 -193.091 111 -212.906 -1088.92 ENERGY: 2535100 6352.7652 12339.5439 5033.0433 240.4152 -113256.8731 1371.9125 2.4351 0.0000 35284.9386 -52631.8192 309.1447 -87916.7578 -52444.8787 309.9726 -12025.6673 110.7863 456161.1790 41.2558 39.3124 SMD 2535200 -16.6231 -5.76026 -19.8617 0 0 -39.0286 PRESSURE: 2535200 -12125.8 -72.9204 206.062 -72.9204 -11748.7 -583.728 209.795 -591.957 -13709.9 GPRESSURE: 2535200 151.851 106.108 154.385 202.765 453.929 -506.033 73.7751 -338.843 -1451.13 PRESSAVG: 2535200 540.053 -117.521 52.8115 -117.521 649.597 -192.501 51.6078 -198.263 -1225.87 GPRESSAVG: 2535200 544.963 -118.594 61.3656 -115.208 646.411 -195.126 42.5885 -200.705 -1223.04 ENERGY: 2535200 6398.7169 12365.7713 4986.6430 254.1476 -113036.9976 1090.8770 1.4984 0.0000 35356.3134 -52583.0300 309.7700 -87939.3434 -52393.2004 309.5206 -12528.1419 -281.7846 457178.2262 -12.0726 -10.5565 LDB: ============= START OF LOAD BALANCING ============== 29271.6 LDB: ============== END OF LOAD BALANCING =============== 29271.6 SMD 2535300 -16.4022 -5.59679 -20.2604 0 -0 99.1516 PRESSURE: 2535300 -11515.4 -141.164 117.996 -141.164 -11508.2 -500.185 112.459 -503.042 -13836.5 GPRESSURE: 2535300 489.758 -211.665 351.127 21.1527 750.278 -253.313 313.33 -245.402 -1612.88 PRESSAVG: 2535300 482.617 -60.6563 36.6035 -60.6563 697.81 -90.7228 33.8232 -97.3249 -1064.17 GPRESSAVG: 2535300 483.73 -63.4404 42.7826 -68.981 705.741 -92.3492 37.3371 -93.9724 -1065.22 ENERGY: 2535300 6453.4657 12384.4062 5004.2754 255.1102 -113342.0775 1276.2351 1.2876 0.0000 35494.7333 -52472.5640 310.9828 -87967.2973 -52286.2267 311.3052 -12286.7007 -124.2829 457041.1182 38.7530 41.4164 LDB: ============= START OF LOAD BALANCING ============== 29273.9 LDB: TIME 29273.9 LOAD: AVG 1.51937 MAX 1.55152 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23556 LDB: TIME 29273.9 LOAD: AVG 1.51937 MAX 1.55152 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23556 LDB: ============== END OF LOAD BALANCING =============== 29273.9 SMD 2535400 -16.931 -5.48112 -20.4238 0 -0 155.566 PRESSURE: 2535400 -11957.9 -47.2133 -71.8772 -47.2133 -11323.4 -376.108 -74.4053 -376.138 -13154.1 GPRESSURE: 2535400 242.731 84.9457 2.2941 -27.3576 786.932 -234.434 -17.0636 -106.223 -1225.77 PRESSAVG: 2535400 523.783 -45.7949 28.3026 -45.7949 687.73 -210.603 23.6782 -212.416 -1222.11 GPRESSAVG: 2535400 520.124 -46.2936 18.6207 -44.2547 674.803 -220.649 35.0963 -209.019 -1225.39 ENERGY: 2535400 6416.9882 12330.5129 4962.5279 277.1666 -113183.7271 1354.9324 1.2724 0.0000 35370.9826 -52469.3440 309.8986 -87840.3266 -52277.6541 311.5833 -12145.1653 -65.3696 458143.6170 -3.5322 -10.1535 SMD 2535500 -16.9248 -5.12177 -20.4523 0 -0 165.116 PRESSURE: 2535500 -11702.5 -120.556 -84.8669 -120.556 -11418.6 -556.281 -93.5107 -544.258 -12721.6 GPRESSURE: 2535500 469.405 123.956 44.8978 -111.71 622.212 -259.289 -5.47106 -397.683 -902.943 PRESSAVG: 2535500 433.28 -96.3214 28.4189 -96.3214 632.555 -175.684 25.3549 -167.282 -1092.18 GPRESSAVG: 2535500 437.343 -95.5195 20.3002 -94.6897 643.58 -160.692 22.1976 -174.27 -1100.92 ENERGY: 2535500 6434.9930 12283.1959 5006.7608 257.3748 -113079.6195 1214.7146 1.2523 0.0000 35498.8648 -52382.4633 311.0190 -87881.3281 -52190.2338 310.8994 -11947.5659 62.8915 457541.0195 -8.7827 -6.6660 SMD 2535600 -17.1488 -5.7127 -20.2535 0 -0 95.71 PRESSURE: 2535600 -12004.4 -107.588 243.441 -107.588 -11537.3 -646.888 237.597 -645.687 -13299.6 GPRESSURE: 2535600 254.944 -303.498 291.468 -281.159 504.719 -235.401 283.483 -263.579 -1420.27 PRESSAVG: 2535600 439.28 -5.49164 139.311 -5.49164 704.621 -123.875 133.187 -115.565 -1115.18 GPRESSAVG: 2535600 450.483 -6.01574 140.683 -8.24587 703.671 -128.762 133.496 -106.806 -1109.74 ENERGY: 2535600 6433.8572 12151.6786 4981.6647 260.9441 -112803.0948 1067.1712 1.3313 0.0000 35475.7363 -52430.7114 310.8163 -87906.4478 -52244.6968 311.3103 -12280.4065 -220.2014 458233.9191 9.5739 14.8039 SMD 2535700 -16.8952 -6.08387 -19.8671 0 0 -38.8869 PRESSURE: 2535700 -12048.6 -69.976 -11.4092 -69.976 -11743 27.6883 -10.109 21.4189 -13251.9 GPRESSURE: 2535700 633.189 -249.923 -17.0585 -36.4811 692.04 118.09 44.4308 -184.529 -1098.34 PRESSAVG: 2535700 517.278 -103.239 -35.7786 -103.239 651.535 -116.145 -39.1492 -119.262 -1178.51 GPRESSAVG: 2535700 506.961 -105.539 -27.4985 -101.746 645.482 -126.074 -33.1788 -124.707 -1174.28 ENERGY: 2535700 6402.7239 12335.1846 4961.4379 250.9781 -113465.1508 1365.5039 1.3067 0.0000 35573.8415 -52574.1742 311.6759 -88148.0157 -52385.5012 311.1837 -12347.8334 75.6290 456800.9841 -3.2320 -7.2794 SMD 2535800 -16.6257 -5.66564 -20.246 0 -0 92.4032 PRESSURE: 2535800 -12185.2 -202.926 361.386 -202.926 -11350.6 -232.297 352.191 -240.784 -13294.1 GPRESSURE: 2535800 428.082 -41.7892 105.298 -91.9582 867.816 -175.56 238.741 -252.396 -868.355 PRESSAVG: 2535800 491.351 18.0223 65.7898 18.0223 661.675 -154.302 62.432 -159.671 -1123.71 GPRESSAVG: 2535800 492.582 29.9735 61.8237 17.0339 665.928 -157.041 49.0138 -159.296 -1123.37 ENERGY: 2535800 6430.0699 12318.2826 5014.6382 246.1481 -113544.0637 1523.5961 1.0812 0.0000 35407.8378 -52602.4097 310.2215 -88010.2475 -52420.0166 311.2315 -12276.6531 142.5144 457193.4523 9.7736 11.7134 SMD 2535900 -16.8872 -5.56239 -20.5726 0 -0 205.522 PRESSURE: 2535900 -11535.3 -21.9562 277.805 -21.9562 -11700.9 -234.327 266.019 -237.247 -13400.2 GPRESSURE: 2535900 441.817 170.88 143.081 96.926 399.659 -244.25 116.74 -139.807 -1435.19 PRESSAVG: 2535900 555.28 3.01089 63.4158 3.01089 711.977 -107.755 53.7212 -112.528 -1240.83 GPRESSAVG: 2535900 551.291 -5.70582 58.3821 4.80868 709.545 -109.888 51.6348 -107.364 -1245.95 ENERGY: 2535900 6393.7679 12231.5951 4988.4228 244.3607 -113196.8410 1423.3649 1.8281 0.0000 35331.6713 -52581.8302 309.5541 -87913.5015 -52400.5767 310.8779 -12212.1285 -197.9044 457262.6325 8.8086 4.9610 SMD 2536000 -16.7391 -6.03592 -20.1162 0 -0 46.6155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2536000 -11085.1 -467.682 203.153 -467.682 -11329.5 -365.618 200.11 -367.061 -13068.7 GPRESSURE: 2536000 988.269 -300.082 114.591 -269.981 745.12 -185.333 -86.8299 -158.024 -961.109 PRESSAVG: 2536000 420.396 -100.079 -21.747 -100.079 586.151 -81.4409 -29.1312 -84.9833 -963.694 GPRESSAVG: 2536000 429.481 -107.92 -27.3549 -95.3878 586.682 -63.2591 -26.7376 -87.9568 -971.035 TIMING: 2536000 CPU: 29282.4, 0.0229841/step Wall: 29282.4, 0.0229841/step, 30.1539 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2536000 6393.9953 12227.3326 5051.0572 236.9369 -112936.8631 1144.5398 1.3825 0.0000 35323.8250 -52557.7937 309.4854 -87881.6188 -52374.6478 310.2798 -11827.7463 257.4267 457341.9305 14.2846 15.0425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2536000 WRITING COORDINATES TO DCD FILE AT STEP 2536000 WRITING COORDINATES TO RESTART FILE AT STEP 2536000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2536000 FINISHED WRITING RESTART VELOCITIES SMD 2536100 -16.6868 -5.98571 -20.0469 0 -0 22.1912 PRESSURE: 2536100 -11610.7 -79.8073 186.145 -79.8073 -11466.7 50.586 189.322 47.4764 -13127.3 GPRESSURE: 2536100 340.381 53.4248 137.487 39.8898 393.094 103.154 3.18891 86.1877 -1334.76 PRESSAVG: 2536100 561.27 -75.4318 -24.2341 -75.4318 554.811 -71.9396 -24.291 -72.3781 -1144.91 GPRESSAVG: 2536100 553.198 -63.1698 -14.0573 -85.3219 554.897 -86.1367 -15.7549 -63.5983 -1128.89 ENERGY: 2536100 6332.9099 12282.0061 5026.1353 241.4735 -113065.5209 1134.1475 0.8609 0.0000 35530.1869 -52517.8008 311.2934 -88047.9877 -52332.3275 310.2066 -12068.2290 -200.4267 457460.8340 -9.6103 -6.9316 SMD 2536200 -16.6461 -5.96806 -20.1172 0 -0 46.2892 PRESSURE: 2536200 -11057.4 370.845 22.2454 370.845 -11541.5 105.167 23.6347 95.314 -12602.7 GPRESSURE: 2536200 1090.38 272.285 -46.5525 163.596 560.095 68.2771 35.4163 -55.3293 -742.974 PRESSAVG: 2536200 559.335 -11.9965 17.3902 -11.9965 473.909 -49.1255 20.3429 -55.1038 -1105.13 GPRESSAVG: 2536200 561.712 -26.2784 25.0507 -12.701 482.516 -50.6227 9.17701 -69.8545 -1113.85 ENERGY: 2536200 6300.2385 12212.2395 5045.3264 252.3663 -113226.7360 1362.5836 1.5397 0.0000 35600.5144 -52451.9275 311.9096 -88052.4419 -52261.9984 310.9398 -11733.8588 302.5011 457605.3673 -23.9628 -23.2070 SMD 2536300 -16.9822 -5.92029 -19.9071 0 0 -27.0453 PRESSURE: 2536300 -11432.1 103.39 56.0642 103.39 -12266.7 45.5358 54.1821 31.1397 -13194.8 GPRESSURE: 2536300 988.567 89.4753 86.5204 94.3426 345.699 36.6789 46.1246 -134.443 -744.205 PRESSAVG: 2536300 656.181 -26.0049 30.204 -26.0049 483.106 -39.1054 29.5841 -48.8846 -1163.4 GPRESSAVG: 2536300 650.959 -11.2385 15.1658 -28.1145 483.816 -38.2293 31.5198 -34.6147 -1153.47 ENERGY: 2536300 6386.3729 12241.8574 4993.1113 252.4933 -113245.9060 1439.4480 2.2628 0.0000 35399.7832 -52530.5772 310.1509 -87930.3603 -52337.7626 310.2767 -12297.8863 196.6871 457610.7339 -8.0378 -6.2308 SMD 2536400 -17.3739 -5.74174 -19.9305 0 0 -19.2937 PRESSURE: 2536400 -12291.8 -95.6866 28.8365 -95.6866 -12020.3 -23.5225 15.5588 -23.448 -13523.9 GPRESSURE: 2536400 123.286 -358.821 90.7881 -90.094 217.195 -96.0909 -39.6307 -193.362 -1322.81 PRESSAVG: 2536400 609.199 -8.57929 39.2909 -8.57929 436.461 -65.2686 31.0317 -70.684 -1094.37 GPRESSAVG: 2536400 610.956 -14.9797 44.7579 -4.92503 427.589 -52.483 44.3135 -78.7552 -1095.12 ENERGY: 2536400 6284.1915 12344.2781 4987.0442 228.1178 -113143.0635 1243.4849 1.7994 0.0000 35492.8828 -52561.2648 310.9666 -88054.1476 -52374.0433 310.4999 -12612.0082 -327.4415 456931.5124 -16.2353 -18.8580 SMD 2536500 -17.8608 -5.51973 -19.7983 0 0 -65.564 PRESSURE: 2536500 -11304.8 469.411 77.0319 469.411 -11364.1 102.388 64.8096 109.132 -13264.3 GPRESSURE: 2536500 497.943 168.485 214.857 197.212 452.055 130.862 257.334 35.9854 -1418.17 PRESSAVG: 2536500 627.023 -0.845702 36.7405 -0.845702 556.346 28.4482 23.385 31.1939 -1083.14 GPRESSAVG: 2536500 623.986 1.85139 46.6831 5.95164 547.886 15.0834 10.4634 25.7423 -1087.24 ENERGY: 2536500 6393.6049 12316.5940 5039.5482 253.7560 -112703.3118 990.9659 1.7529 0.0000 35076.4782 -52630.6117 307.3183 -87707.0899 -52441.4808 309.9621 -11977.7492 -156.0566 457594.1312 33.4112 28.2099 SMD 2536600 -17.7279 -6.15709 -19.8721 0 0 -40.2708 PRESSURE: 2536600 -11859.7 2.63282 244.509 2.63282 -11565.7 343.891 232.468 351.115 -13135.4 GPRESSURE: 2536600 415.235 -154.616 256.241 -75.264 897.994 380.772 79.9223 206.006 -1009.69 PRESSAVG: 2536600 496.191 -134.919 18.687 -134.919 498.509 -75.0027 5.14724 -69.0848 -1140.96 GPRESSAVG: 2536600 509.577 -132.807 7.31969 -147.008 511.231 -67.3575 0.893091 -65.2402 -1145.44 ENERGY: 2536600 6381.1751 12305.2666 5055.4377 256.2159 -113308.0706 1290.0286 2.9689 0.0000 35369.7640 -52647.2139 309.8879 -88016.9779 -52458.7645 309.8694 -12186.9028 101.1804 456861.6213 -48.7544 -41.5439 SMD 2536700 -17.0465 -5.34202 -19.9225 0 0 -23.1049 PRESSURE: 2536700 -10992.1 410.552 -230.939 410.552 -11534.3 -224.386 -244.941 -218.107 -12657.2 GPRESSURE: 2536700 1033.27 193.935 -130.38 87.8114 864.735 -187.627 -148.278 -377.108 -540.192 PRESSAVG: 2536700 536.49 -44.9189 -76.5397 -44.9189 616.612 -57.3418 -89.2429 -50.8206 -1134.36 GPRESSAVG: 2536700 531.081 -43.7597 -72.9391 -35.2212 617.934 -61.57 -91.0027 -54.4513 -1125.74 ENERGY: 2536700 6477.9470 12271.0233 5036.1570 254.7020 -113002.5985 1205.0726 2.9460 0.0000 34989.7214 -52765.0291 306.5582 -87754.7505 -52579.9963 309.4830 -11727.8626 452.6059 456391.0522 6.2467 7.7575 SMD 2536800 -16.8512 -5.62325 -19.72 0 0 -93.78 PRESSURE: 2536800 -11454.8 -290.776 -177.076 -290.776 -11991.7 133.358 -183.22 134.106 -12935.3 GPRESSURE: 2536800 524.219 -160.216 -112.149 -232.281 243.995 -146.377 -265.792 -113.653 -1036.77 PRESSAVG: 2536800 463.134 -54.8092 -59.0283 -54.8092 519.031 18.1286 -70.8696 20.9346 -1018.05 GPRESSAVG: 2536800 466.132 -50.2704 -65.3891 -48.7608 512.573 16.0196 -62.1004 15.7936 -1028.67 ENERGY: 2536800 6366.6660 12207.6398 5042.0304 253.2261 -113170.6914 1153.3598 1.6152 0.0000 35500.0195 -52646.1347 311.0291 -88146.1541 -52463.4716 309.3143 -12127.2628 -89.5191 456641.1985 -11.9610 -16.6540 SMD 2536900 -16.9076 -5.56707 -19.6297 0 0 -125.506 PRESSURE: 2536900 -11694.9 -96.925 -198.936 -96.925 -12036.7 40.5135 -201.349 45.5789 -12938.5 GPRESSURE: 2536900 603.39 56.9569 -226.952 -44.3596 454.73 11.7175 -61.9605 76.228 -1056.52 PRESSAVG: 2536900 590.02 14.5654 -58.469 14.5654 412.67 46.568 -60.9654 51.8606 -947.33 GPRESSAVG: 2536900 586.377 4.18918 -52.004 10.8922 424.031 46.2638 -55.516 66.7813 -941.637 ENERGY: 2536900 6438.4010 12372.6734 4979.8933 239.0516 -113398.8088 1408.8193 0.8997 0.0000 35359.9419 -52599.1285 309.8018 -87959.0704 -52414.0427 310.5218 -12223.3452 0.5330 456687.2652 18.4537 22.9235 SMD 2537000 -17.1901 -5.63369 -19.8579 0 0 -46.6027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2537000 -11749.7 -101.769 -85.9739 -101.769 -12206.8 257.525 -91.7826 259.9 -13451.8 GPRESSURE: 2537000 345.616 6.41529 -175.176 -13.9896 -5.29632 54.5879 -298.917 -163.303 -1405.21 PRESSAVG: 2537000 616.755 -56.6267 -104.946 -56.6267 355.796 159.534 -109.492 159.854 -947.896 GPRESSAVG: 2537000 613.919 -52.7307 -110.332 -66.6212 348.414 162.248 -105.907 148.574 -943.158 TIMING: 2537000 CPU: 29305.5, 0.0230704/step Wall: 29305.5, 0.0230704/step, 30.2607 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2537000 6401.4387 12316.2680 5013.7566 257.2924 -112777.5249 930.5875 0.6510 0.0000 35277.2436 -52580.2872 309.0773 -87857.5307 -52389.9436 310.1246 -12469.4617 -354.9629 457569.0541 8.2185 6.3918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2537000 WRITING COORDINATES TO DCD FILE AT STEP 2537000 WRITING COORDINATES TO RESTART FILE AT STEP 2537000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2537000 FINISHED WRITING RESTART VELOCITIES SMD 2537100 -17.1223 -5.57915 -20.1648 0 -0 59.6724 PRESSURE: 2537100 -11485.8 -318.107 138.451 -318.107 -11892.4 270.992 130.531 268.86 -12964.7 GPRESSURE: 2537100 1060.35 -93.955 98.9136 -23.2807 803.32 -39.4978 -36.5434 -10.6661 -713.722 PRESSAVG: 2537100 523.583 -147.909 -55.7377 -147.909 429.809 -0.294344 -63.8202 -3.17869 -1029.22 GPRESSAVG: 2537100 526.845 -149.487 -46.2524 -127.725 431.09 2.86816 -75.2849 -4.97412 -1035.17 ENERGY: 2537100 6318.7647 12314.4931 5013.4785 238.9226 -113562.2253 1361.2335 0.8607 0.0000 35728.1340 -52586.3382 313.0277 -88314.4722 -52401.3244 311.3014 -12114.3127 383.3176 455224.2525 -25.2754 -25.7433 SMD 2537200 -17.0868 -5.21936 -19.8928 0 0 -35.1661 PRESSURE: 2537200 -11908.7 68.8568 226.868 68.8568 -12070.4 -129.099 230.845 -128.906 -13612.8 GPRESSURE: 2537200 536.247 1.00148 184.305 70.3277 339.86 -132.15 -28.1362 -197.801 -1298.63 PRESSAVG: 2537200 528.485 -80.3236 -27.52 -80.3236 492.394 -66.6757 -28.0747 -62.4984 -965.085 GPRESSAVG: 2537200 525.936 -81.7653 -25.9818 -97.5384 493.099 -70.2851 -24.7934 -55.6437 -966.023 ENERGY: 2537200 6416.0273 12470.8862 5043.2222 255.7628 -113015.6381 1073.3374 0.5035 0.0000 35274.4488 -52481.4499 309.0528 -87755.8987 -52300.1898 311.2946 -12530.6130 -140.8401 456621.9751 18.5981 17.6707 SMD 2537300 -17.125 -5.2466 -20.4108 0 -0 144.452 PRESSURE: 2537300 -11582.1 249.267 -39.898 249.267 -11890.8 -254.135 -43.2618 -246.263 -13250.7 GPRESSURE: 2537300 529.508 295.827 -25.6456 258.071 283.58 15.9784 -30.0658 -124.392 -1204.75 PRESSAVG: 2537300 539.617 30.8175 -25.835 30.8175 502.935 24.397 -28.1293 25.3735 -1076.79 GPRESSAVG: 2537300 536.64 27.0604 -39.8248 26.2415 493.12 45.2903 -34.6851 20.6675 -1074.36 ENERGY: 2537300 6411.6126 12222.8717 5050.9114 242.0392 -113314.4252 1272.5590 1.1230 0.0000 35616.3858 -52496.9225 312.0486 -88113.3083 -52305.9598 311.5463 -12241.1950 -130.5547 456054.8410 -11.4123 -14.8651 SMD 2537400 -17.0628 -5.55915 -20.409 0 -0 143.472 PRESSURE: 2537400 -11460.6 -60.9378 -303.575 -60.9378 -11888.7 -36.3717 -306.236 -21.9803 -13358.4 GPRESSURE: 2537400 742.104 -47.2975 -323.174 44.6278 679.088 -122.907 -242.052 -53.7289 -1185.85 PRESSAVG: 2537400 599.854 0.886229 16.1058 0.886229 605.585 -133.93 12.3564 -127.425 -1139.07 GPRESSAVG: 2537400 602.188 -8.9913 18.9051 14.0119 605.589 -156.789 21.4217 -110.925 -1144.33 ENERGY: 2537400 6281.2870 12398.4168 4977.1298 250.2230 -113298.7574 1309.3252 1.5634 0.0000 35459.1409 -52621.6714 310.6709 -88080.8123 -52430.3549 311.6038 -12235.9028 78.4485 455718.9756 22.1238 21.1478 SMD 2537500 -17.1683 -5.7219 -20.3435 0 -0 120.368 PRESSURE: 2537500 -11611.1 40.4003 234.18 40.4003 -12011.3 85.751 231.483 111.741 -12758.7 GPRESSURE: 2537500 771.691 -14.4085 159.88 237.026 723.951 -70.38 148.961 133.299 -1000.96 PRESSAVG: 2537500 560.583 -79.0263 -8.33699 -79.0263 557.396 -33.201 -10.5447 -10.9562 -1216.08 GPRESSAVG: 2537500 562.457 -72.119 -10.3335 -77.8918 569.057 -38.4965 -19.6453 -21.7778 -1208.97 ENERGY: 2537500 6462.2598 12333.1694 4994.3395 245.0243 -113321.3869 1358.2061 3.7868 0.0000 35365.9540 -52558.6470 309.8545 -87924.6010 -52378.4391 311.0677 -12127.0015 164.8951 454581.2561 -32.6994 -25.8177 SMD 2537600 -17.0967 -5.88078 -19.9652 0 0 -11.4056 PRESSURE: 2537600 -11223.5 248.336 503.59 248.336 -12188.2 142.583 509.749 160.247 -13156.9 GPRESSURE: 2537600 808.12 8.35308 416.819 138.612 122.267 55.2286 353.067 2.32019 -1408.41 PRESSAVG: 2537600 628.544 22.8462 19.4937 22.8462 522.744 -16.5506 20.7086 5.4487 -1126.53 GPRESSAVG: 2537600 630.405 31.5472 8.38082 23.7382 520.816 -10.4193 29.2546 0.983609 -1128.85 ENERGY: 2537600 6434.9324 12440.6206 4988.8199 254.5722 -113180.6555 1098.4884 3.4397 0.0000 35286.1073 -52673.6750 309.1549 -87959.7823 -52492.0770 310.7579 -12189.5503 -159.3402 455873.2501 8.2536 7.4584 SMD 2537700 -17.1204 -5.64614 -19.8557 0 0 -49.779 PRESSURE: 2537700 -11941.5 49.14 -80.1328 49.14 -11665.9 268.545 -75.3743 285.341 -13743.3 GPRESSURE: 2537700 301.993 -218.022 -71.7938 -94.3295 839.465 65.3518 -131.096 73.756 -1565.35 PRESSAVG: 2537700 540.692 49.1046 29.5962 49.1046 588.827 -30.1916 36.672 -12.428 -1076.26 GPRESSAVG: 2537700 540.579 40.8345 44.4557 50.5634 579.677 -26.1522 30.6521 -25.0497 -1072.55 ENERGY: 2537700 6443.3609 12275.6495 4988.8052 252.4186 -113070.3033 1028.8764 3.2080 0.0000 35474.4278 -52603.5567 310.8049 -88077.9846 -52416.4593 310.7817 -12450.2415 -141.2984 456390.3971 17.7526 15.9015 SMD 2537800 -17.5702 -5.74317 -20.1704 0 -0 59.188 PRESSURE: 2537800 -11608.2 138.005 19.2944 138.005 -11937.7 215.425 17.6379 217.385 -13851.6 GPRESSURE: 2537800 625.553 170.337 -12.9114 53.0344 502.406 -121.775 14.4227 54.0052 -1556.51 PRESSAVG: 2537800 553.43 23.2941 -29.9969 23.2941 615.81 -103.52 -31.8876 -94.2785 -1167.96 GPRESSAVG: 2537800 549.3 32.186 -22.8644 11.1745 620.584 -102.124 -35.0046 -81.0302 -1169.63 ENERGY: 2537800 6374.5798 12361.7478 5027.0724 247.5864 -112982.3253 975.6557 2.4455 0.0000 35212.6426 -52780.5951 308.5113 -87993.2376 -52592.7385 309.0913 -12465.8177 -142.8503 457468.2479 0.4278 0.0850 SMD 2537900 -17.6036 -5.47978 -19.772 0 0 -79.5695 PRESSURE: 2537900 -11384 151.779 90.0293 151.779 -11504.4 -9.23593 86.0309 -12.8466 -12806.1 GPRESSURE: 2537900 826.882 -71.7106 70.6525 130.509 808.429 -292.838 182.023 -258.192 -868.038 PRESSAVG: 2537900 656.274 25.0008 -22.3558 25.0008 441.019 -96.7959 -26.0315 -97.1489 -1075.9 GPRESSAVG: 2537900 657.194 16.3608 -24.5239 44.725 446.233 -106.417 -25.0322 -89.7173 -1082.07 ENERGY: 2537900 6431.6484 12350.5393 4939.1072 243.6518 -113192.3079 1300.3726 2.4686 0.0000 35222.7770 -52701.7430 308.6001 -87924.5200 -52516.4041 309.8150 -11898.1477 255.7576 455705.6096 7.1310 7.1200 SMD 2538000 -17.8248 -5.37215 -20.0127 0 -0 3.70275 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2538000 -11858.6 21.6426 241.873 21.6426 -12318.1 -125.443 238.595 -131.483 -13025.3 GPRESSURE: 2538000 229.069 44.7406 430.076 92.1855 179.979 -29.2721 241.314 -252.916 -1305.73 PRESSAVG: 2538000 508.898 -17.6928 -54.3689 -17.6928 559.94 -42.0594 -56.3827 -48.7081 -1141.79 GPRESSAVG: 2538000 511.809 -7.58684 -49.1307 -22.7316 557.201 -37.1691 -56.9833 -57.9742 -1141.42 TIMING: 2538000 CPU: 29328.5, 0.0230191/step Wall: 29328.5, 0.0230191/step, 30.1869 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2538000 6327.5528 12276.5516 4983.5377 255.4813 -113266.5204 1347.7669 1.9769 0.0000 35272.8674 -52800.7859 309.0389 -88073.6532 -52616.9331 309.3753 -12400.6749 -298.8932 456242.3982 -24.3172 -24.1357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2538000 WRITING COORDINATES TO DCD FILE AT STEP 2538000 WRITING COORDINATES TO RESTART FILE AT STEP 2538000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2538000 FINISHED WRITING RESTART VELOCITIES SMD 2538100 -17.8616 -5.12697 -20.2778 0 -0 95.4749 PRESSURE: 2538100 -11289.9 -133.126 -197.296 -133.126 -11701.2 -20.5521 -205.746 -30.8881 -12992.5 GPRESSURE: 2538100 730.047 -28.5065 -127.584 82.6244 670.356 -170.109 -157.909 -197.116 -1060.06 PRESSAVG: 2538100 637.141 -15.3484 -20.9197 -15.3484 535.979 17.4543 -26.7934 5.76129 -1167.88 GPRESSAVG: 2538100 634.557 -32.9968 -27.8719 -11.5752 537.677 15.8062 -19.1115 6.30658 -1163.28 ENERGY: 2538100 6364.0181 12309.0335 4998.1981 243.4412 -113126.7155 1198.4560 2.9248 0.0000 35204.0650 -52806.5788 308.4361 -88010.6437 -52620.2764 308.8180 -11994.5624 113.4462 457254.1859 1.7454 2.9842 SMD 2538200 -18.2573 -5.15505 -20.4125 0 -0 141.915 PRESSURE: 2538200 -12147.2 -184.537 103.862 -184.537 -11911 -30.8539 96.1262 -45.6532 -13625.8 GPRESSURE: 2538200 140.048 15.2408 66.6532 -81.7015 359.915 -119.142 114.355 -137.544 -1594.49 PRESSAVG: 2538200 561.048 -48.7566 20.5536 -48.7566 494.833 -148.874 12.9236 -158.819 -1061.14 GPRESSAVG: 2538200 558.099 -39.7315 26.1223 -56.4667 494.049 -142.75 14.5357 -157.084 -1067.94 ENERGY: 2538200 6424.7220 12306.4656 5021.3041 246.3775 -113074.1357 1044.7534 1.2715 0.0000 35172.8647 -52856.3769 308.1628 -88029.2416 -52672.6288 309.9307 -12561.3264 -364.8436 456299.0333 -1.7546 -5.2634 SMD 2538300 -17.6889 -5.29366 -20.4427 0 -0 152.057 PRESSURE: 2538300 -11612.5 -108.398 -91.3138 -108.398 -11470.4 156.958 -90.2057 150.201 -13161.3 GPRESSURE: 2538300 795.11 35.4596 -126.996 -14.2326 849.242 -192.226 -147.637 -41.7752 -1059.56 PRESSAVG: 2538300 580.146 46.1846 86.0219 46.1846 559.667 -93.0438 82.9941 -104.355 -1222.99 GPRESSAVG: 2538300 593.561 48.9574 82.1409 51.3238 555.733 -88.8364 78.6363 -105.182 -1220.7 ENERGY: 2538300 6469.2971 12245.8340 5014.2416 235.0717 -113259.5583 1148.9057 1.4003 0.0000 35361.9908 -52782.8172 309.8198 -88144.8079 -52601.2808 310.1864 -12081.3957 194.9309 455990.1012 -27.7273 -23.8016 SMD 2538400 -17.5203 -4.95204 -20.1083 0 -0 35.5454 PRESSURE: 2538400 -11630 206.192 -85.1873 206.192 -11306.8 157.474 -78.7068 156.051 -13892.4 GPRESSURE: 2538400 401.728 248.675 -103.129 202.741 790.952 188.827 -19.93 79.2614 -1687.09 PRESSAVG: 2538400 665.531 37.4179 48.2427 37.4179 666.174 26.2891 51.5811 23.0305 -1253.83 GPRESSAVG: 2538400 656.742 37.3259 49.3742 36.1357 666.085 18.8542 60.8307 24.2446 -1244.37 ENERGY: 2538400 6343.4777 12338.3192 5051.4994 262.0194 -112852.7577 934.4078 0.9033 0.0000 35190.4774 -52731.6535 308.3171 -87922.1309 -52549.0399 309.6248 -12276.3870 -164.8046 456754.7559 25.9599 26.1507 SMD 2538500 -17.855 -5.20968 -20.2852 0 -0 96.6365 PRESSURE: 2538500 -11835.6 -361.159 112.587 -361.159 -12262.1 -118.538 115.499 -126.403 -14493.8 GPRESSURE: 2538500 232.846 -126.906 227.062 -111.927 6.18877 -76.7899 61.9106 -17.5894 -2261.75 PRESSAVG: 2538500 690.086 -68.7447 -89.9198 -68.7447 584.113 15.3668 -86.8807 15.1353 -1318.69 GPRESSAVG: 2538500 688.261 -68.8844 -96.3873 -73.7736 579.431 13.7034 -93.3581 21.4506 -1327.97 ENERGY: 2538500 6358.5731 12285.3295 5016.6355 251.2685 -112875.7491 888.1440 1.0700 0.0000 35258.9291 -52815.7992 308.9168 -88074.7283 -52633.6524 309.4771 -12863.8428 -674.2369 457944.1711 -14.8310 -20.0940 SMD 2538600 -17.9736 -4.99576 -20.214 0 -0 71.5607 PRESSURE: 2538600 -11089.4 -203.658 -177.395 -203.658 -10784.2 -89.7174 -183.221 -95.3565 -13121.3 GPRESSURE: 2538600 905.006 -101.985 -95.362 -193.247 1450.91 3.74541 -185.009 55.5197 -1137.54 PRESSAVG: 2538600 597.287 -80.6444 36.2244 -80.6444 698.996 -28.5331 33.5493 -37.9599 -1228.53 GPRESSAVG: 2538600 598.665 -81.6926 51.1333 -72.5251 699.061 -19.8034 25.2194 -40.8497 -1228.03 ENERGY: 2538600 6358.3328 12330.0268 4937.2982 227.8716 -113246.0322 1273.8436 1.1689 0.0000 35278.5852 -52838.9051 309.0890 -88117.4904 -52657.8276 309.1554 -11664.9448 406.1237 457527.6796 22.5848 23.2333 SMD 2538700 -17.7753 -5.13729 -20.208 0 -0 69.1215 PRESSURE: 2538700 -11602.3 215.163 59.6987 215.163 -11508.6 153.517 53.5717 143.47 -12988.1 GPRESSURE: 2538700 489.881 -18.8548 102.623 33.9228 553.503 98.4467 119.699 166.163 -980.554 PRESSAVG: 2538700 658.02 -2.39651 -5.63144 -2.39651 620.75 -6.41482 -12.2928 -12.4288 -1267.87 GPRESSAVG: 2538700 647.144 -0.170135 -15.7097 -15.1219 633.539 -17.036 -5.45107 -11.0959 -1265.81 ENERGY: 2538700 6355.8841 12192.4306 4993.5098 230.0980 -113386.5438 1226.8304 1.8273 0.0000 35446.0497 -52939.9139 310.5562 -88385.9636 -52751.2088 309.7341 -12033.0191 20.9435 457168.1581 3.6331 4.9586 SMD 2538800 -18.0278 -5.46122 -20.2477 0 -0 82.571 PRESSURE: 2538800 -11944.7 187.662 164.655 187.662 -11491.8 -228.32 160.581 -242.075 -13404.3 GPRESSURE: 2538800 236.05 35.8885 -64.415 259.698 247.095 -178.4 1.90734 27.1545 -1534.12 PRESSAVG: 2538800 549.344 79.3379 105.61 79.3379 628.401 -39.4096 97.2259 -52.6939 -1169.63 GPRESSAVG: 2538800 566.821 76.9287 109.398 74.5487 622.125 -26.0744 101.41 -58.1878 -1169.19 ENERGY: 2538800 6358.5684 12252.1363 5010.4972 225.6128 -112995.6762 998.4414 0.9592 0.0000 35166.6108 -52982.8501 308.1080 -88149.4609 -52790.3699 309.2704 -12280.2618 -350.3239 458074.9772 2.7036 6.5842 SMD 2538900 -17.9622 -5.23287 -19.8556 0 0 -53.9783 PRESSURE: 2538900 -11340.8 -417.086 450.51 -417.086 -11688.1 -795.479 453.125 -805.071 -13277.5 GPRESSURE: 2538900 734.48 -352.223 55.2323 -298.784 454.031 -450.3 276.993 -296.357 -1434.91 PRESSAVG: 2538900 636.99 -75.5711 80.2256 -75.5711 611.314 -93.9808 80.0124 -105.075 -1209.7 GPRESSAVG: 2538900 635.562 -70.0418 72.2923 -64.9285 605.08 -104.912 77.4407 -92.1439 -1212.66 ENERGY: 2538900 6317.4625 12312.3520 4975.4098 239.6567 -112941.8888 968.9343 0.3667 0.0000 35010.9056 -53116.8012 306.7438 -88127.7068 -52934.0125 308.2425 -12102.1239 -82.1330 457423.6792 12.8689 9.3265 SMD 2539000 -17.6839 -5.46839 -19.9494 0 0 -21.742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2539000 -11821.8 -101.231 -120.436 -101.231 -12005.9 -167.886 -125.828 -185.252 -13782.6 GPRESSURE: 2539000 389.922 -233.735 -163.124 -284.784 341.059 -47.2014 -35.432 -148.917 -1539.12 PRESSAVG: 2539000 558.621 -54.2962 67.3557 -54.2962 605.643 -170.414 65.6659 -184.687 -1174.55 GPRESSAVG: 2539000 557.533 -48.119 72.6064 -58.3522 614.348 -166.855 68.4754 -190.322 -1174.2 TIMING: 2539000 CPU: 29351.4, 0.0228775/step Wall: 29351.4, 0.0228775/step, 29.995 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2539000 6271.5197 12304.0650 5039.3356 257.5158 -113245.8225 1071.4174 1.5624 0.0000 35172.7239 -53127.6827 308.1615 -88300.4066 -52935.9021 308.1316 -12536.7659 -269.3801 455674.3903 -3.4282 -0.7719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2539000 WRITING COORDINATES TO DCD FILE AT STEP 2539000 WRITING COORDINATES TO RESTART FILE AT STEP 2539000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2539000 FINISHED WRITING RESTART VELOCITIES SMD 2539100 -17.8144 -5.62766 -19.9242 0 0 -30.8373 PRESSURE: 2539100 -11155.6 -312.381 166.458 -312.381 -11591.3 62.8364 155.736 38.6751 -13516.4 GPRESSURE: 2539100 935.597 -117.725 141.375 -270.318 535.699 26.449 71.5541 -11.1959 -1480.6 PRESSAVG: 2539100 561.348 10.9873 101.156 10.9873 741.054 -68.2723 93.9949 -89.8652 -1210.78 GPRESSAVG: 2539100 562.067 -0.811235 106.282 21.2402 731.197 -75.6806 88.9801 -95.5955 -1209.57 ENERGY: 2539100 6303.2071 12172.5071 5033.1155 239.4475 -113265.9970 1223.1610 2.9276 0.0000 35095.5477 -53196.0835 307.4854 -88291.6312 -53012.1930 308.2928 -12087.7713 -3.0998 455549.3632 30.5400 27.8973 SMD 2539200 -17.6696 -5.24239 -20.443 0 -0 149.024 PRESSURE: 2539200 -11911.6 27.5889 -57.5589 27.5889 -11784.7 -268.74 -76.7535 -284.588 -14069.6 GPRESSURE: 2539200 328.855 114.692 -161.133 239.154 521.282 -266.265 -188.357 -229.498 -2094.38 PRESSAVG: 2539200 631.24 42.1636 30.4959 42.1636 514.182 -120.131 15.4779 -136.942 -1153.34 GPRESSAVG: 2539200 631.346 37.6939 22.8395 41.4688 528.864 -111.109 14.1861 -133.533 -1152.01 ENERGY: 2539200 6367.7375 12391.3857 5005.4877 253.3959 -112773.8419 827.5173 2.2288 0.0000 34734.2569 -53191.8321 304.3200 -87926.0890 -53011.5314 307.6551 -12588.6332 -414.7460 456363.6173 -2.6397 2.7342 LDB: ============= START OF LOAD BALANCING ============== 29363.6 LDB: ============== END OF LOAD BALANCING =============== 29363.6 SMD 2539300 -17.799 -5.51794 -20.5664 0 -0 191.538 PRESSURE: 2539300 -12164.9 -143.591 -55.4332 -143.591 -12319.4 48.0254 -74.2093 31.3182 -14335.2 GPRESSURE: 2539300 396.356 -113.341 -61.4213 -103.176 309.966 -145.818 -166.608 64.7338 -1827.51 PRESSAVG: 2539300 623.783 22.7701 21.4802 22.7701 697.638 -85.394 1.44375 -104.956 -1299.13 GPRESSAVG: 2539300 620.635 26.8492 13.9892 16.6657 694.3 -89.7268 -2.96202 -111.939 -1300.43 ENERGY: 2539300 6358.3425 12322.2051 5037.5748 239.2418 -113274.5853 942.6173 2.8592 0.0000 35232.2750 -53139.4697 308.6833 -88371.7447 -52948.3830 308.0454 -12939.8070 -373.7288 455733.7418 7.4308 4.8359 LDB: ============= START OF LOAD BALANCING ============== 29365.9 LDB: TIME 29365.9 LOAD: AVG 1.51741 MAX 1.55253 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23374 LDB: TIME 29365.9 LOAD: AVG 1.51741 MAX 1.55253 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23374 LDB: ============== END OF LOAD BALANCING =============== 29365.9 SMD 2539400 -17.4194 -5.66234 -20.1497 0 -0 46.4501 PRESSURE: 2539400 -11737.7 34.4861 -15.6803 34.4861 -11585.5 190.027 -18.7023 175.113 -14146.3 GPRESSURE: 2539400 480.036 -125.375 72.6368 29.9509 583.381 33.9616 164.978 92.7506 -2025.22 PRESSAVG: 2539400 709.479 -87.3661 45.0227 -87.3661 600.592 -158.162 30.5664 -176.726 -1297.62 GPRESSAVG: 2539400 702.634 -73.1404 54.3372 -90.0372 601.818 -159.189 39.8079 -177.472 -1299.52 ENERGY: 2539400 6322.5141 12275.2122 5013.0018 246.6260 -113284.6975 1121.3298 1.7241 0.0000 35206.5126 -53097.7771 308.4576 -88304.2896 -52906.8573 308.8255 -12489.8550 -320.6001 455647.3490 4.1520 1.6426 SMD 2539500 -17.4945 -5.64015 -19.7308 0 0 -99.4339 PRESSURE: 2539500 -11564.7 -55.5283 297.46 -55.5283 -11309.8 -23.7494 291.027 -32.4313 -13368.6 GPRESSURE: 2539500 444.684 -133.293 78.5103 -75.0568 871.794 -189.814 131.603 -110.738 -1109.56 PRESSAVG: 2539500 500.506 -17.3846 6.6698 -17.3846 664.41 -37.1295 2.81134 -48.7668 -1272.59 GPRESSAVG: 2539500 504.373 -25.4253 5.08831 -27.5225 657.273 -42.8489 5.52147 -46.2742 -1273.4 ENERGY: 2539500 6372.9180 12371.6632 4963.7324 252.7458 -113543.2930 1397.1916 1.4010 0.0000 35137.9487 -53045.6925 307.8569 -88183.6412 -52862.7828 309.1875 -12080.9941 68.9730 455573.8653 -35.8909 -37.2529 SMD 2539600 -17.5858 -5.33946 -20.1572 0 -0 48.3717 PRESSURE: 2539600 -11532.6 -28.8418 356.748 -28.8418 -11783.9 -9.78708 344.602 -17.256 -13233.6 GPRESSURE: 2539600 676.001 -113.841 128.559 -25.2328 559.349 35.6972 153.217 7.54584 -1115.13 PRESSAVG: 2539600 554.549 -34.7864 115.81 -34.7864 706.884 -82.0695 105.812 -90.089 -1246.72 GPRESSAVG: 2539600 551.861 -42.3369 110.682 -23.6536 707.573 -74.1821 104.391 -87.238 -1239.28 ENERGY: 2539600 6414.0877 12110.3139 5023.1030 247.9653 -113360.2103 1324.8528 1.0960 0.0000 35241.5594 -52997.2321 308.7646 -88238.7915 -52808.7453 309.1102 -12183.3862 40.0747 455764.5815 4.9035 6.7177 SMD 2539700 -17.905 -4.96728 -20.7703 0 -0 261.006 PRESSURE: 2539700 -11226.2 -83.3071 285.855 -83.3071 -11994 -299.673 277.702 -305.34 -13180.6 GPRESSURE: 2539700 504.375 -210.416 101.454 -153.402 109.594 -248.855 -46.5104 -119.342 -1329.92 PRESSAVG: 2539700 556.709 -75.025 65.0299 -75.025 692.967 -68.9776 53.2656 -73.8302 -1169.59 GPRESSAVG: 2539700 553.155 -63.7802 65.1477 -83.7819 690.196 -67.4636 38.2876 -70.8851 -1185.88 ENERGY: 2539700 6308.4675 12256.9790 4954.9240 234.4971 -113063.4223 1038.1652 1.1206 0.0000 35331.5575 -52937.7115 309.5531 -88269.2690 -52745.5262 309.9812 -12133.5781 -238.6511 455831.5128 26.6943 19.1572 SMD 2539800 -17.6308 -4.97877 -20.2096 0 -0 65.8548 PRESSURE: 2539800 -10886.3 -111.437 101.923 -111.437 -11357.3 -210.751 102.719 -211.182 -12577.8 GPRESSURE: 2539800 1057.49 -112.639 63.5005 -65.1743 1058.46 -169.565 94.0414 -42.1282 -438.901 PRESSAVG: 2539800 561.293 -87.6671 -20.5303 -87.6671 530.631 -159.449 -23.6159 -163.955 -1211.97 GPRESSAVG: 2539800 562.835 -87.3213 -13.1022 -84.2503 544.117 -155.313 -15.4804 -164.49 -1199.82 ENERGY: 2539800 6337.4505 12228.2240 4967.4141 229.7609 -113240.8986 1331.9039 0.8037 0.0000 35164.7015 -52980.6401 308.0912 -88145.3416 -52800.3428 309.2120 -11607.1339 559.0156 455887.3052 -40.0168 -30.9553 SMD 2539900 -16.9843 -5.3093 -20.0922 0 -0 24.7445 PRESSURE: 2539900 -11972 -162.301 -264.193 -162.301 -12192.5 189.012 -256.312 192.976 -13381.1 GPRESSURE: 2539900 238.459 -193.112 -145.053 -243.694 249.82 -24.2782 -11.8834 98.9968 -1607.65 PRESSAVG: 2539900 593.772 -21.612 -67.0667 -21.612 489.316 -83.7053 -60.9672 -81.6571 -1122.98 GPRESSAVG: 2539900 598.153 -29.5883 -61.4441 -16.5291 488.77 -96.3183 -55.9178 -79.6612 -1120.86 ENERGY: 2539900 6365.6006 12209.7870 5001.9056 247.0985 -113087.3949 1028.7697 1.2753 0.0000 35235.1974 -52997.7607 308.7089 -88232.9581 -52811.8838 308.5662 -12515.1926 -373.1227 456276.7431 -13.2979 -11.3141 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2540000 -16.7578 -5.82436 -20.4136 0 -0 136.033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2540000 -11457.8 124.521 -93.9182 124.521 -12076.9 -29.6436 -88.3771 -30.6204 -13235.7 GPRESSURE: 2540000 348.883 132.982 25.4106 64.8929 376.096 11.6128 -82.8516 -56.1253 -1125.71 PRESSAVG: 2540000 572.932 -86.0478 -24.5615 -86.0478 506.453 -14.7043 -18.5667 -12.2155 -1117.41 GPRESSAVG: 2540000 561.635 -82.435 -26.5103 -89.721 499.799 -7.66083 -19.7161 -19.9147 -1115.69 TIMING: 2540000 CPU: 29374.5, 0.023088/step Wall: 29374.5, 0.023088/step, 30.2645 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540000 6407.1222 12106.8044 5027.1694 250.8338 -113174.7081 1177.6399 2.0547 0.0000 35191.3794 -53011.7043 308.3250 -88203.0837 -52828.8127 308.8809 -12256.8202 -133.5765 455733.4427 -12.6751 -18.0868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2540000 WRITING COORDINATES TO DCD FILE AT STEP 2540000 WRITING COORDINATES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART VELOCITIES SMD 2540100 -16.7192 -6.40759 -20.0289 0 -0 2.04167 PRESSURE: 2540100 -10723.4 -286.566 -86.0912 -286.566 -11886.1 168.546 -76.0788 158.778 -12937 GPRESSURE: 2540100 1037.93 -121.679 -89.4785 -191.669 581.339 126.8 -84.305 121.21 -745.563 PRESSAVG: 2540100 694.502 -82.644 32.4392 -82.644 434.017 -73.3999 39.8464 -80.7702 -1099.97 GPRESSAVG: 2540100 703.293 -85.9575 31.4875 -74.3951 437.965 -65.8497 31.5228 -83.9191 -1102.16 ENERGY: 2540100 6324.2835 12204.2948 5023.1486 258.5394 -113477.6192 1310.0402 2.1555 0.0000 35344.9397 -53010.2175 309.6704 -88355.1572 -52825.9065 308.2178 -11848.8417 291.2340 455036.8229 9.5156 13.0337 SMD 2540200 -16.6621 -6.01149 -20.2897 0 -0 92.3119 PRESSURE: 2540200 -11958.6 215.533 25.886 215.533 -12029.5 -15.4145 26.6809 -32.458 -13338.6 GPRESSURE: 2540200 345.699 -33.1081 -6.54213 142.845 323.899 -240.085 0.587332 -2.48966 -1350.29 PRESSAVG: 2540200 494.062 -15.3255 52.4066 -15.3255 562.467 -89.7012 56.7513 -102.489 -1071.89 GPRESSAVG: 2540200 500.614 -16.9412 58.1667 -16.9158 565.085 -109.439 55.6309 -102.038 -1075.82 ENERGY: 2540200 6246.5060 12218.1970 5047.8982 236.9794 -113282.5042 1177.9886 2.1863 0.0000 35330.9684 -53021.7801 309.5480 -88352.7486 -52836.5221 309.4712 -12442.2131 -226.8977 455518.6632 -5.1211 -3.3754 SMD 2540300 -16.6561 -6.12937 -20.1731 0 -0 51.4432 PRESSURE: 2540300 -11861.9 422.902 99.2886 422.902 -11234.6 -81.7913 98.5929 -92.2675 -12662.4 GPRESSURE: 2540300 720.123 362.267 18.154 319.512 1058.34 -271.259 30.0852 14.4537 -526.968 PRESSAVG: 2540300 502.731 -32.7327 -31.2261 -32.7327 534.898 31.3237 -30.8896 15.9088 -1144.48 GPRESSAVG: 2540300 502.035 -30.7219 -35.8347 -39.1293 527.284 31.8594 -28.4737 30.1062 -1154.49 ENERGY: 2540300 6289.8355 12339.1657 5027.8300 257.5748 -113562.5974 1425.5943 1.8979 0.0000 35238.2386 -52982.4605 308.7355 -88220.6991 -52796.7770 308.7213 -11919.6545 417.1664 454433.3876 -35.6184 -41.7243 SMD 2540400 -16.6194 -6.04941 -19.8491 0 0 -61.4506 PRESSURE: 2540400 -11577.3 -263.286 -47.0827 -263.286 -11465.2 35.1424 -40.8711 22.5882 -12640.7 GPRESSURE: 2540400 707.543 -84.1103 -20.6117 -124.37 1114.17 -8.22937 10.551 -130.465 -715.401 PRESSAVG: 2540400 647.594 45.0887 -64.8002 45.0887 525.06 -67.6601 -61.3752 -76.6763 -1123.29 GPRESSAVG: 2540400 647.455 42.3647 -74.7505 47.3819 529.636 -60.0325 -60.023 -79.9946 -1118.55 ENERGY: 2540400 6407.7234 12222.3213 5073.2266 278.1038 -113568.6184 1355.3712 1.1223 0.0000 35325.6212 -52905.1286 309.5011 -88230.7497 -52722.5216 309.2446 -11894.4029 368.7691 454669.9257 16.4544 19.5134 SMD 2540500 -16.4663 -5.7665 -19.8722 0 0 -53.7634 PRESSURE: 2540500 -11914.6 273.898 125.424 273.898 -12081.1 -533.865 121.828 -551.039 -13791.5 GPRESSURE: 2540500 398.552 229.198 31.2269 216.29 172.883 -453.747 -70.9058 -432.14 -1661.09 PRESSAVG: 2540500 492 22.0184 74.4796 22.0184 581.935 -132.085 75.055 -147.972 -1090.52 GPRESSAVG: 2540500 496.773 24.3871 82.7601 26.2165 584.457 -135.592 73.9238 -150.506 -1091.72 ENERGY: 2540500 6369.6423 12244.6627 5123.4532 239.6129 -113058.4019 993.7721 2.1353 0.0000 35208.6842 -52876.4392 308.4766 -88085.1234 -52691.3206 308.7572 -12595.7344 -363.2195 456703.6990 -5.5292 -3.4968 SMD 2540600 -16.4235 -5.94668 -20.1997 0 -0 59.6613 PRESSURE: 2540600 -11944.5 334.896 469.275 334.896 -11760.1 37.7289 462.144 29.0837 -13436 GPRESSURE: 2540600 403.108 194.168 149.364 144.983 610.274 -14.6791 56.8004 -190.042 -1191.75 PRESSAVG: 2540600 512.097 81.2483 -1.89804 81.2483 590.569 -74.4183 -6.51999 -86.8798 -1092.34 GPRESSAVG: 2540600 506.656 78.2348 -3.98698 76.6614 590.692 -73.7067 -12.8666 -91.2594 -1086.88 ENERGY: 2540600 6390.2105 12246.5969 5061.4697 258.8783 -113358.3411 1333.9587 1.6361 0.0000 35132.9066 -52932.6843 307.8127 -88065.5909 -52745.1873 309.1056 -12380.2100 -59.4562 456612.1642 3.4409 3.4892 SMD 2540700 -16.9868 -6.25463 -20.361 0 -0 115.324 PRESSURE: 2540700 -12060 52.8318 -344.631 52.8318 -11762.7 76.4566 -355.356 66.5752 -13018.4 GPRESSURE: 2540700 20.1442 37.6657 -338.101 -22.3806 565.528 -44.3749 -362.081 -160.644 -1282.82 PRESSAVG: 2540700 487.185 64.5689 -85.7231 64.5689 636.497 81.673 -94.1873 72.9366 -1052.74 GPRESSAVG: 2540700 485.097 65.9274 -88.3849 65.6046 622.592 80.0316 -88.649 78.0885 -1048.23 ENERGY: 2540700 6348.3474 12369.4744 5067.1347 273.5876 -113364.7116 1192.3760 1.5312 0.0000 35106.3865 -53005.8737 307.5803 -88112.2602 -52822.3221 308.7990 -12280.3339 -232.3821 455966.1058 23.6463 19.8192 SMD 2540800 -17.407 -6.21156 -20.306 0 -0 95.8859 PRESSURE: 2540800 -11664.5 198.868 66.1912 198.868 -11647.4 52.1678 52.4285 35.3888 -13331.1 GPRESSURE: 2540800 579.751 212.455 7.15186 63.1384 641.221 -54.5846 -143.92 -12.5008 -1398.52 PRESSAVG: 2540800 561.61 30.7352 -65.9808 30.7352 585.173 -81.6299 -78.6554 -96.3982 -1075.44 GPRESSAVG: 2540800 562.941 35.4774 -63.0049 28.8261 598.304 -79.7645 -74.5949 -95.3591 -1076.88 ENERGY: 2540800 6294.5642 12217.0809 5041.0430 262.5275 -113679.8573 1286.0120 1.4658 0.0000 35485.9824 -53091.1814 310.9061 -88577.1638 -52902.7208 309.6812 -12214.3196 -59.1843 456212.1354 23.7820 28.1204 SMD 2540900 -17.4651 -6.04005 -20.2101 0 -0 62.2301 PRESSURE: 2540900 -11981 148.384 158.222 148.384 -11816.5 -39.5915 143.635 -58.0494 -12531.1 GPRESSURE: 2540900 437.601 113.583 55.8859 13.5188 569.963 48.9756 69.8461 -198.424 -890.507 PRESSAVG: 2540900 511.373 62.1274 26.7423 62.1274 562.737 -120.394 14.9774 -136.051 -1008.75 GPRESSAVG: 2540900 520.087 60.8762 26.5611 66.5211 562.319 -122.51 8.96737 -145.9 -1016.05 ENERGY: 2540900 6361.2295 12284.7101 4980.4460 266.0594 -113506.4160 1268.0219 1.7794 0.0000 35258.1647 -53086.0049 308.9101 -88344.1696 -52919.3891 309.5248 -12109.5444 39.0193 456212.5258 21.7879 22.1187 SMD 2541000 -17.333 -5.87683 -20.1363 0 -0 36.2315 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2541000 -10809.3 171.416 58.79 171.416 -11834 -180.798 58.392 -195.378 -12817.8 GPRESSURE: 2541000 991.404 128.134 17.068 -102.953 736.308 -47.2107 -69.6244 -144.819 -938.244 PRESSAVG: 2541000 568.695 4.00927 5.29259 4.00927 619.445 -29.3972 -3.54971 -45.8687 -1162.62 GPRESSAVG: 2541000 561.504 -4.51724 6.23759 0.41949 632.466 -28.1831 -9.19927 -42.8532 -1162.02 TIMING: 2541000 CPU: 29397.4, 0.0229733/step Wall: 29397.4, 0.0229733/step, 30.1077 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2541000 6388.3478 12275.4273 5023.3352 248.5311 -113857.0847 1583.4027 1.5301 0.0000 35240.1111 -53096.3995 308.7519 -88336.5106 -52912.1947 308.8397 -11820.3710 263.1562 456571.9777 8.5078 10.6501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2541000 WRITING COORDINATES TO DCD FILE AT STEP 2541000 WRITING COORDINATES TO RESTART FILE AT STEP 2541000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2541000 FINISHED WRITING RESTART VELOCITIES SMD 2541100 -17.2316 -5.60361 -20.2151 0 -0 63.2628 PRESSURE: 2541100 -12034.9 27.6377 314.652 27.6377 -11905 -9.21355 313.938 -18.2618 -13048.1 GPRESSURE: 2541100 446.283 -184.613 204.138 118.273 619.846 31.5385 45.9411 -238.562 -880.111 PRESSAVG: 2541100 553.747 66.5959 -13.7404 66.5959 548.243 -86.7364 -14.5249 -94.8617 -1106.01 GPRESSAVG: 2541100 556.154 66.2103 -25.017 64.7314 542.954 -85.9474 2.06971 -89.7292 -1097.69 ENERGY: 2541100 6389.9729 12150.3999 4948.8457 258.3745 -113579.6730 1365.3412 1.3317 0.0000 35385.5193 -53079.8878 310.0259 -88465.4071 -52896.5569 308.9035 -12329.3298 62.0059 456556.9998 -1.3402 0.4731 SMD 2541200 -16.9484 -5.96104 -20.4576 0 -0 147.15 PRESSURE: 2541200 -12000.5 51.9945 199.964 51.9945 -12175.1 -294.109 199.2 -293.271 -13087 GPRESSURE: 2541200 470.067 -32.3905 19.788 -14.9852 453.316 -176.695 127.837 -148.058 -956.346 PRESSAVG: 2541200 605.309 30.3009 121.161 30.3009 570.15 -19.4333 119.073 -22.8802 -1110.91 GPRESSAVG: 2541200 603.199 32.5837 126.846 45.5527 569.055 -12.77 109.88 -31.5079 -1116.6 ENERGY: 2541200 6401.3077 12416.6702 5048.8531 247.7918 -113641.7184 1311.2963 0.5703 0.0000 35154.4837 -53060.7454 308.0017 -88215.2290 -52873.8035 309.7606 -12420.8902 -10.9876 457402.3034 21.5151 18.5527 SMD 2541300 -17.422 -5.92015 -19.992 0 0 -14.9489 PRESSURE: 2541300 -11529.4 296.36 -46.0317 296.36 -11649.9 -216.026 -52.3339 -213.761 -13209.7 GPRESSURE: 2541300 871.489 136.051 -111.729 236.719 665.53 -285.661 31.7034 -14.5794 -922.98 PRESSAVG: 2541300 623.203 49.1874 -28.7118 49.1874 634.616 -91.3729 -31.9567 -90.4356 -1160.79 GPRESSAVG: 2541300 616.598 50.4384 -27.6989 37.2248 622.631 -101.113 -27.9338 -76.9636 -1154.7 ENERGY: 2541300 6448.8767 12338.6572 5046.5719 253.6217 -113874.8294 1390.4792 0.3705 0.0000 35320.6883 -53075.5639 309.4579 -88396.2522 -52889.9899 308.9243 -12129.6519 204.6794 457271.2550 32.3415 28.1775 SMD 2541400 -16.6434 -6.4333 -19.9331 0 0 -35.7307 PRESSURE: 2541400 -11897.5 394.581 75.324 394.581 -11550.8 8.58425 72.4773 -3.93204 -13242.1 GPRESSURE: 2541400 473.257 348.405 68.3364 203.296 696.595 -65.4042 131.116 184.766 -1101.72 PRESSAVG: 2541400 637.384 19.6302 -47.4149 19.6302 557.173 -3.23579 -54.0967 -7.87396 -1247.59 GPRESSAVG: 2541400 640.439 19.4223 -54.456 11.1259 560.142 -4.02267 -47.0115 -11.1049 -1246.98 ENERGY: 2541400 6376.2895 12355.7961 5101.4734 249.0194 -113588.2316 1277.0183 0.8097 0.0000 35216.8123 -53011.0128 308.5478 -88227.8251 -52820.6849 309.3190 -12230.1110 22.7121 456830.7327 -17.6783 -15.4667 SMD 2541500 -16.5488 -6.54509 -19.9521 0 0 -29.4873 PRESSURE: 2541500 -12479.9 484.319 29.6219 484.319 -11843.4 -88.2576 33.3029 -99.3832 -13738.7 GPRESSURE: 2541500 -306.444 565.423 64.4843 467.119 204.856 35.29 267.592 -109.482 -1683.44 PRESSAVG: 2541500 664.42 19.6673 -68.2707 19.6673 520.562 -25.5168 -68.8334 -37.7923 -1125.64 GPRESSAVG: 2541500 665.692 33.6562 -65.3748 36.1093 525.463 -26.4338 -80.3702 -33.7098 -1131.59 ENERGY: 2541500 6424.2655 12373.1900 5039.8377 252.1056 -113639.4446 1257.2968 1.5601 0.0000 35272.5250 -53018.6640 309.0359 -88291.1890 -52832.7169 309.5559 -12687.3457 -595.0095 456659.9644 19.7811 19.8561 SMD 2541600 -16.5647 -6.59742 -19.61 0 0 -148.672 PRESSURE: 2541600 -11586.3 95.2878 -168.06 95.2878 -11390.4 257.612 -166.904 254.844 -13732.4 GPRESSURE: 2541600 515.282 169.214 -94.8543 138.84 615.783 133.917 -161.147 43.5439 -1424.72 PRESSAVG: 2541600 595.207 106.571 -101.286 106.571 550.053 -37.4093 -99.0877 -46.0303 -1182.13 GPRESSAVG: 2541600 588.993 99.2787 -93.0527 106.41 552.116 -28.2127 -95.6439 -49.2711 -1183.65 ENERGY: 2541600 6255.3854 12424.2227 5051.9456 272.4564 -113309.2051 1163.0111 1.7107 0.0000 35139.6274 -53000.8458 307.8716 -88140.4732 -52813.0546 309.9123 -12236.3545 -97.8844 457793.4337 -12.2915 -14.1793 SMD 2541700 -16.7212 -6.23783 -20.0123 0 0 -9.27967 PRESSURE: 2541700 -11354.6 570.47 63.4443 570.47 -12016.4 269.038 58.9807 261.183 -13497 GPRESSURE: 2541700 543.249 235.245 -17.9199 219.187 209.41 414.49 205.222 221.07 -1680.16 PRESSAVG: 2541700 604.942 8.29727 40.7513 8.29727 584.116 13.8112 36.9616 6.85709 -1202.88 GPRESSAVG: 2541700 605.22 0.766533 38.0133 5.87246 580.885 7.0299 47.3221 2.87453 -1202.62 ENERGY: 2541700 6383.1713 12404.2660 5009.8839 253.5807 -113287.6090 1075.0159 1.0508 0.0000 35198.1225 -52962.5178 308.3841 -88160.6403 -52778.3947 309.1595 -12289.3504 -309.1671 457717.2756 -4.6062 -5.5067 SMD 2541800 -17.2724 -6.35398 -20.3383 0 -0 103.618 PRESSURE: 2541800 -10753.6 179.677 541.199 179.677 -11333.2 -516.545 532.718 -524.043 -13021.9 GPRESSURE: 2541800 1238.57 163.27 207.362 45.1106 1080.83 -387.076 142.996 -240.766 -890.499 PRESSAVG: 2541800 694.274 200.202 81.5334 200.202 544.242 -98.2032 75.8451 -105.666 -1197.18 GPRESSAVG: 2541800 704.748 207.75 76.8193 191.786 548.085 -94.2074 62.8645 -108.011 -1190.99 ENERGY: 2541800 6333.2815 12315.7416 4981.7592 242.4020 -113652.3632 1481.4846 0.5752 0.0000 35307.6773 -52989.4420 309.3439 -88297.1192 -52806.1160 309.7779 -11702.8735 476.2980 456956.8105 13.7773 20.6137 SMD 2541900 -17.0949 -6.22279 -20.1608 0 -0 41.6155 PRESSURE: 2541900 -11729 -25.3703 -251.939 -25.3703 -12014.6 -256.605 -261.451 -268.924 -13069.4 GPRESSURE: 2541900 718.018 -4.09763 -195.117 149.876 702.372 -173.514 -159.987 -365.082 -1216.39 PRESSAVG: 2541900 594.265 122.152 56.7885 122.152 563.084 -95.218 49.1804 -104.424 -1156.13 GPRESSAVG: 2541900 592.977 119.587 64.2463 118.092 564.451 -86.1604 51.1024 -108.885 -1162.26 ENERGY: 2541900 6399.5097 12298.8637 5093.0895 238.5133 -113603.4546 1352.7629 0.6631 0.0000 35189.3890 -53030.6633 308.3075 -88220.0523 -52845.1460 308.8114 -12271.0005 67.9999 455977.0625 0.4065 -1.6104 SMD 2542000 -17.0433 -6.21554 -19.8284 0 0 -74.1937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2542000 -11652.7 4.60284 135.944 4.60284 -12284.3 -119.373 130.694 -130.472 -13179.4 GPRESSURE: 2542000 459.648 125.511 111.502 119.908 311.715 -247.126 211.446 -163.168 -1245.72 PRESSAVG: 2542000 634.197 62.5213 69.3004 62.5213 510.204 -219.785 61.1817 -230.945 -1177.9 GPRESSAVG: 2542000 629.017 69.4132 74.4661 72.5577 509.251 -227.62 59.5853 -223.232 -1176.69 TIMING: 2542000 CPU: 29420.5, 0.0230267/step Wall: 29420.5, 0.0230267/step, 30.1714 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2542000 6414.5914 12296.3090 5055.6628 234.8963 -113490.5126 1156.1035 0.6639 0.0000 35221.3042 -53110.9816 308.5872 -88332.2858 -52931.0387 309.4351 -12372.1762 -158.1186 456501.1775 -11.1650 -12.8080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2542000 WRITING COORDINATES TO DCD FILE AT STEP 2542000 WRITING COORDINATES TO RESTART FILE AT STEP 2542000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2542000 FINISHED WRITING RESTART VELOCITIES SMD 2542100 -17.1022 -5.90186 -19.8748 0 0 -58.4414 PRESSURE: 2542100 -11749 160.034 295.168 160.034 -11586.5 -183.175 284.057 -189.184 -12916.8 GPRESSURE: 2542100 316.144 73.0921 180.547 -52.9121 699.257 -114.557 313.543 -27.1475 -774.908 PRESSAVG: 2542100 611.607 22.4297 72.1572 22.4297 592.977 -7.45699 63.0436 -18.7414 -1099.93 GPRESSAVG: 2542100 608.95 13.6032 73.9046 21.2461 587.696 -8.65824 69.4179 -18.0282 -1096.72 ENERGY: 2542100 6336.7651 12443.2869 5008.6695 235.4182 -113459.1611 1308.5598 1.1281 0.0000 35025.5049 -53099.8285 306.8717 -88125.3334 -52918.6722 308.2142 -12084.0819 80.1645 456733.0349 34.8832 33.3098 SMD 2542200 -16.9641 -5.9692 -19.5816 0 0 -160.628 PRESSURE: 2542200 -11543.5 220.988 255.956 220.988 -11921.2 -367.91 246.917 -373.163 -13530.6 GPRESSURE: 2542200 562.598 -149.136 108.894 81.7134 588.169 -101.546 163.406 -15.5061 -1497.8 PRESSAVG: 2542200 559.873 39.6865 115.758 39.6865 601.507 -99.165 104.577 -103.679 -1187.98 GPRESSAVG: 2542200 561.342 38.8725 105.304 36.9869 597.859 -96.5868 88.7563 -105.484 -1183.17 ENERGY: 2542200 6323.3953 12257.9563 5046.2004 237.4582 -113424.0164 1176.7256 0.8749 0.0000 35205.6748 -53175.7309 308.4502 -88381.4057 -52993.1054 308.3790 -12331.7984 -115.6773 455606.7443 -8.8674 -7.9900 SMD 2542300 -17.0208 -5.88268 -19.7197 0 0 -113.015 PRESSURE: 2542300 -12023.5 91.934 169.742 91.934 -11902.4 -492.944 164.555 -500.061 -13411.8 GPRESSURE: 2542300 60.8697 -153.318 109.937 15.6706 291.931 -269.512 129.437 -212.97 -1278.17 PRESSAVG: 2542300 577.032 84.7107 89.9841 84.7107 627.18 -71.7338 82.86 -75.523 -1128.89 GPRESSAVG: 2542300 568.642 83.4428 89.1585 89.126 629.497 -69.5881 95.2489 -77.568 -1123.56 ENERGY: 2542300 6408.3471 12361.7515 5081.7763 247.5927 -113465.0414 1166.8632 0.5195 0.0000 35068.4615 -53129.7296 307.2480 -88198.1911 -52953.6963 308.1437 -12445.8948 -308.4564 455981.3579 25.1075 24.8580 SMD 2542400 -17.0524 -5.89605 -20.346 0 -0 104.206 PRESSURE: 2542400 -11223.2 407.555 165.305 407.555 -11535.7 -355.399 166.874 -365.871 -13499.8 GPRESSURE: 2542400 657.603 258.402 29.8371 274.497 893.896 -170.507 5.53039 -186.866 -1034.68 PRESSAVG: 2542400 598.749 46.0355 101.863 46.0355 656.623 -177.025 100.893 -186.064 -1279.57 GPRESSAVG: 2542400 610.413 50.5437 106.886 43.6672 657.981 -178.875 101.638 -179.331 -1282.95 ENERGY: 2542400 6327.6445 12349.8825 5089.1265 248.5494 -113452.7509 1116.4400 0.5300 0.0000 35271.2110 -53049.3670 309.0244 -88320.5780 -52865.5728 308.9564 -12086.2368 172.2740 455718.6446 -8.0645 -4.8515 SMD 2542500 -17.276 -5.83266 -19.7719 0 0 -95.5629 PRESSURE: 2542500 -11861.8 44.6439 -200.802 44.6439 -11878.1 -424.271 -202.98 -436.409 -13920.4 GPRESSURE: 2542500 88.6574 198.024 -150.574 61.7366 236.46 -267.362 -279.114 -194.268 -1789.46 PRESSAVG: 2542500 597.025 163.582 48.7886 163.582 539.743 -105.021 46.6092 -115.255 -1071.04 GPRESSAVG: 2542500 591.974 170.586 48.7588 155.494 541.102 -116.845 44.3105 -115.788 -1072.29 ENERGY: 2542500 6456.5201 12447.2644 5053.0794 244.6590 -113415.8883 1158.8204 0.3541 0.0000 35029.3043 -53025.8867 306.9050 -88055.1909 -52845.2260 309.5788 -12553.4215 -488.1150 455771.6405 21.9089 20.2606 SMD 2542600 -17.6698 -5.54734 -19.538 0 0 -177.177 PRESSURE: 2542600 -11992.2 127.185 256.232 127.185 -11858.9 -253.84 250.382 -268.245 -13446.9 GPRESSURE: 2542600 657.997 -84.8436 5.72752 62.681 574.889 -254.64 302.896 -351.031 -969.947 PRESSAVG: 2542600 570.478 132.715 44.1986 132.715 469.813 -136.276 43.4531 -150.804 -992.061 GPRESSAVG: 2542600 570.775 112.232 44.4629 143.333 475.263 -133.157 44.0677 -153.604 -995.77 ENERGY: 2542600 6397.1629 12272.5138 5076.9961 240.7191 -113586.3319 1168.3863 0.6951 0.0000 35414.5408 -53015.3177 310.2802 -88429.8585 -52826.0821 309.8502 -12432.6898 87.6460 454686.0488 16.0768 16.7561 SMD 2542700 -18.2741 -4.9518 -19.7751 0 0 -95.1345 PRESSURE: 2542700 -11424.2 139.288 245.078 139.288 -11888 0.0503236 236.39 -3.5564 -13330.9 GPRESSURE: 2542700 816.277 102.149 483.591 -197.601 539.013 -32.3011 205.825 -95.3519 -1196.88 PRESSAVG: 2542700 557.525 64.6617 4.82737 64.6617 595.563 -51.3893 -3.7417 -63.087 -1147.48 GPRESSAVG: 2542700 558.114 70.5191 4.81505 64.4637 588.226 -53.8523 -0.254189 -58.8604 -1151.94 ENERGY: 2542700 6355.4333 12284.3131 5033.0494 258.1555 -113598.2783 1321.5141 0.5081 0.0000 35370.7011 -52974.6037 309.8961 -88345.3048 -52788.4016 310.0944 -12214.3618 52.8022 455451.3527 1.8698 -1.8656 SMD 2542800 -18.7 -4.91896 -19.6585 0 0 -136.018 PRESSURE: 2542800 -11169.2 82.8505 -45.8298 82.8505 -11554.5 -19.7597 -41.3167 -33.1905 -13325.5 GPRESSURE: 2542800 962.471 -111.657 -58.915 -146.952 737.111 -0.274246 26.8494 -100.522 -1178.07 PRESSAVG: 2542800 564.908 -14.714 -5.60722 -14.714 696.325 -64.3445 -10.3062 -70.4944 -1276.61 GPRESSAVG: 2542800 565.068 -9.69398 -15.6752 -18.6096 693.237 -58.4979 -5.16041 -74.7427 -1277.12 ENERGY: 2542800 6394.1836 12288.0075 5088.3626 244.5920 -113724.6056 1369.8962 0.3504 0.0000 35223.6914 -53115.5219 308.6081 -88339.2132 -52931.0353 309.7680 -12016.3903 173.8376 456003.5787 -5.1244 -6.2728 SMD 2542900 -19.2225 -5.53802 -19.5657 0 0 -168.588 PRESSURE: 2542900 -11663.8 -38.6175 -198.004 -38.6175 -11432.7 -37.3315 -165.277 -61.2636 -13342.3 GPRESSURE: 2542900 798.173 -113.259 -127.107 -94.5985 1127.31 100.556 81.974 23.3197 -1123.39 PRESSAVG: 2542900 595.624 -126.988 -83.7385 -126.988 704.583 39.1868 -78.9978 27.3677 -1309.47 GPRESSAVG: 2542900 598.874 -127.614 -77.3357 -120.354 714.861 40.2005 -91.37 29.0935 -1302.89 ENERGY: 2542900 6422.5654 12297.4675 5012.0823 243.2979 -113721.8342 1405.7984 0.7368 0.0000 35221.9039 -53117.9820 308.5924 -88339.8858 -52937.1778 308.7909 -12146.2411 267.3643 456213.5748 -3.0891 3.6138 SMD 2543000 -19.2489 -6.10753 -19.7888 0 0 -91.4305 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2543000 -11621.6 -517.417 9.18481 -517.417 -11667.2 -228.098 3.59726 -241.203 -13286.8 GPRESSURE: 2543000 792.334 -236.751 -104.652 -303.642 1010.76 -214.922 -59.3678 -85.215 -1218.76 PRESSAVG: 2543000 671.009 -176.126 -29.9436 -176.126 526.649 6.09553 -18.9237 -9.93203 -1178.65 GPRESSAVG: 2543000 670.253 -176.283 -36.8309 -177.725 523.588 22.6345 -5.02801 -12.6204 -1179.56 TIMING: 2543000 CPU: 29443.4, 0.0229809/step Wall: 29443.4, 0.0229809/step, 30.105 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2543000 6426.1661 12209.9365 5021.7311 264.7939 -113478.7027 1130.4170 2.5234 0.0000 35292.5447 -53130.5900 309.2113 -88423.1347 -52945.4728 309.2513 -12191.8412 194.7800 456083.9014 6.3345 4.7616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2543000 WRITING COORDINATES TO DCD FILE AT STEP 2543000 WRITING COORDINATES TO RESTART FILE AT STEP 2543000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2543000 FINISHED WRITING RESTART VELOCITIES SMD 2543100 -19.1959 -6.49874 -20.2369 0 -0 63.8794 PRESSURE: 2543100 -11436.7 -145.493 56.1356 -145.493 -11299.5 -192.075 49.9181 -205.313 -13323.9 GPRESSURE: 2543100 645.472 -146.046 -111.549 -186.269 800.439 69.1778 105.653 -109.417 -1293.25 PRESSAVG: 2543100 663.278 -129.545 -73.5053 -129.545 595.385 -29.9948 -78.4126 -42.7204 -1174.6 GPRESSAVG: 2543100 658.403 -121.947 -64.926 -138.677 584.125 -37.7832 -82.8807 -50.3186 -1181.85 ENERGY: 2543100 6427.6552 12276.7543 4960.8211 233.1760 -113446.1235 1253.4418 2.3257 0.0000 35287.9329 -53004.0164 309.1709 -88291.9493 -52819.9403 309.5794 -12020.0298 50.8870 455352.2223 28.0192 20.2257 SMD 2543200 -19.541 -6.88999 -20.6994 0 -0 224.216 PRESSURE: 2543200 -11338.2 33.6351 -365.313 33.6351 -11192.8 238.859 -375.048 238.98 -12975.9 GPRESSURE: 2543200 874.475 -7.63816 -223.897 -4.47781 734.678 206.284 -32.1852 234.407 -1150.65 PRESSAVG: 2543200 724.564 -127.85 -35.7599 -127.85 587.578 -32.5366 -44.2434 -39.1606 -1245.19 GPRESSAVG: 2543200 726.493 -143.397 -39.8599 -117.544 590.916 -40.3447 -40.1663 -39.2233 -1244.09 ENERGY: 2543200 6377.9937 12331.6417 5064.1346 244.7392 -113233.0843 1216.9856 1.5810 0.0000 35004.9843 -52991.0241 306.6919 -87996.0084 -52804.4254 308.8810 -11835.6545 152.8360 456652.0980 22.3168 24.4413 LDB: ============= START OF LOAD BALANCING ============== 29455.8 LDB: ============== END OF LOAD BALANCING =============== 29455.8 SMD 2543300 -19.5723 -6.90838 -20.9095 0 -0 296.847 PRESSURE: 2543300 -11762.4 110.442 -1063.48 110.442 -12105.3 148.799 -1085.09 157.108 -13103.8 GPRESSURE: 2543300 668.644 -86.4757 -472.735 18.5189 430.414 102.003 -477.496 -42.7277 -1195.58 PRESSAVG: 2543300 584.229 -153.697 -162.269 -153.697 575.071 81.4874 -172.936 83.0576 -1156.24 GPRESSAVG: 2543300 580.991 -143.181 -153.744 -159.498 584.628 81.6349 -170.045 87.3392 -1148.01 ENERGY: 2543300 6370.7185 12129.3406 5012.1176 243.3655 -113622.0827 1487.4456 2.0182 0.0000 35417.7593 -52959.3176 310.3084 -88377.0769 -52772.9739 308.9727 -12323.8053 -32.1745 456361.1711 1.0192 5.8695 LDB: ============= START OF LOAD BALANCING ============== 29458.1 LDB: TIME 29458.1 LOAD: AVG 1.50227 MAX 1.52993 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22029 LDB: TIME 29458.1 LOAD: AVG 1.50227 MAX 1.52993 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22029 LDB: ============== END OF LOAD BALANCING =============== 29458.1 SMD 2543400 -19.3911 -6.61871 -20.6442 0 -0 204.345 PRESSURE: 2543400 -11940.5 -50.1536 -516.21 -50.1536 -11696.3 -228.464 -540.81 -224.715 -13779.9 GPRESSURE: 2543400 434.218 -206.641 -207.532 -113.923 549.687 -57.7138 -250.807 -110.728 -1338.29 PRESSAVG: 2543400 633.828 -11.5344 -105.519 -11.5344 691.09 57.8727 -128.495 63.5286 -1321.69 GPRESSAVG: 2543400 636.15 -13.8711 -111.172 -16.7192 682.149 58.7448 -131.244 66.7815 -1327.91 ENERGY: 2543400 6387.1611 12308.1465 4971.7517 251.1569 -113579.5331 1341.6179 2.4799 0.0000 35325.0289 -52992.1902 309.4959 -88317.2191 -52804.9820 309.7523 -12472.2742 -118.1285 456139.8590 1.0742 -3.2046 SMD 2543500 -18.7246 -6.28999 -20.3575 0 -0 104.388 PRESSURE: 2543500 -11731.8 -112.368 -318.857 -112.368 -12144.1 -381.006 -334.364 -380.653 -13627 GPRESSURE: 2543500 553.102 -114.51 -87.752 128.897 212.273 -271.703 -128.974 -357.008 -1560.82 PRESSAVG: 2543500 591.162 -83.6918 -125.815 -83.6918 571.618 -55.8984 -149.492 -56.61 -1127.95 GPRESSAVG: 2543500 592.419 -87.6979 -128.805 -68.6713 570.713 -51.1975 -162.674 -59.7832 -1127.29 ENERGY: 2543500 6382.9137 12431.7779 5019.0665 253.0315 -113110.6459 1029.9365 2.3468 0.0000 35066.7394 -52924.8337 307.2330 -87991.5730 -52742.6772 309.3594 -12500.9516 -265.1477 457636.3124 11.6085 11.9489 SMD 2543600 -18.3999 -5.74728 -19.7958 0 0 -91.0985 PRESSURE: 2543600 -11091.6 -166.887 -192.772 -166.887 -11794.1 123.409 -199.51 119.856 -13420.8 GPRESSURE: 2543600 1167.53 -82.105 -53.3373 74.5331 505.647 287.687 125.443 97.8203 -1405.97 PRESSAVG: 2543600 533.658 -102.422 -78.4659 -102.422 668.61 92.8885 -91.3402 90.5256 -1217.56 GPRESSAVG: 2543600 536.649 -104.473 -84.3137 -106.307 666.797 87.0149 -80.8711 86.297 -1212.46 ENERGY: 2543600 6394.2278 12197.6621 4981.3436 256.4778 -113256.6326 1206.5204 1.6721 0.0000 35313.7709 -52904.9579 309.3973 -88218.7288 -52718.8176 309.2055 -12102.1499 89.0714 456980.1656 -5.0987 -3.0046 SMD 2543700 -18.1538 -5.60704 -19.3941 0 0 -230.989 PRESSURE: 2543700 -11557 10.9746 -277.314 10.9746 -11585.2 -16.9836 -282.11 -18.31 -13492.3 GPRESSURE: 2543700 659.424 -37.3635 -100.992 -143.017 565.077 -12.1501 39.6646 77.8183 -1258.78 PRESSAVG: 2543700 657.51 59.1217 -58.6621 59.1217 595.51 99.2542 -64.109 96.0994 -1240.82 GPRESSAVG: 2543700 653.146 57.5855 -49.1862 49.4112 596.068 100.458 -63.8902 105.667 -1238.03 ENERGY: 2543700 6428.8881 12244.8320 5016.5615 257.2670 -113102.2908 1036.7792 1.0192 0.0000 35203.4757 -52913.4682 308.4310 -88116.9439 -52726.4597 309.3534 -12211.5178 -11.4264 457015.4614 4.0672 3.7290 SMD 2543800 -18.3967 -5.70138 -19.5109 0 0 -190.763 PRESSURE: 2543800 -12297.7 267.976 23.3713 267.976 -11819 -20.6762 10.2685 -26.8941 -14033.2 GPRESSURE: 2543800 87.9479 219.392 53.4164 7.14892 157.533 -49.5093 115.356 35.9064 -1737.79 PRESSAVG: 2543800 683.666 34.0233 -44.5687 34.0233 636.106 68.736 -53.3431 65.3664 -1253.75 GPRESSAVG: 2543800 684.341 46.0518 -52.3903 33.6995 640.981 69.5546 -51.2546 70.2374 -1256.92 ENERGY: 2543800 6523.2783 12295.4946 4980.0393 260.8233 -113156.9764 957.2693 1.7618 0.0000 35234.7324 -52903.5775 308.7048 -88138.3099 -52723.1739 308.5776 -12716.5978 -497.4372 457346.2633 22.0064 22.7997 SMD 2543900 -18.4121 -5.64797 -19.7898 0 0 -94.2059 PRESSURE: 2543900 -11132.4 143.794 -276.558 143.794 -11723.2 180.56 -287.02 188.685 -12617 GPRESSURE: 2543900 1085.48 -2.81977 -118.693 -49.771 482.08 154.799 -77.4817 -9.04133 -567.682 PRESSAVG: 2543900 690.785 37.216 -47.039 37.216 604.2 65.6551 -57.859 67.446 -1270.97 GPRESSAVG: 2543900 692.912 29.2194 -41.5287 41.0451 601.897 70.3786 -66.9173 61.8784 -1269.8 ENERGY: 2543900 6369.7571 12243.9635 5044.3144 248.1753 -113435.8019 1392.0165 1.6748 0.0000 35262.4252 -52873.4750 308.9474 -88135.9002 -52686.0268 309.7563 -11824.1870 333.2941 456881.9912 8.0041 8.3355 SMD 2544000 -18.621 -5.53243 -19.4333 0 0 -218.404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2544000 -11687.4 421.149 -134.858 421.149 -11472 182.277 -139.091 185.341 -13518.4 GPRESSURE: 2544000 514.74 108.06 -132.85 189.107 729.787 148.696 -232.379 171.061 -1521.89 PRESSAVG: 2544000 557.003 75.5059 43.7304 75.5059 656.296 77.5382 32.7961 82.4861 -1155.23 GPRESSAVG: 2544000 555.905 66.7007 43.6909 68.737 660.85 72.6197 31.7683 70.4161 -1163.57 TIMING: 2544000 CPU: 29466.5, 0.0230858/step Wall: 29466.5, 0.0230858/step, 30.236 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2544000 6305.7270 12276.4801 5003.5685 236.2039 -113095.9394 1060.1720 1.1241 0.0000 35373.9493 -52838.7145 309.9245 -88212.6638 -52657.7906 309.4078 -12225.9499 -92.4540 457695.4237 19.3552 17.7285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2544000 WRITING COORDINATES TO DCD FILE AT STEP 2544000 WRITING COORDINATES TO RESTART FILE AT STEP 2544000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2544000 FINISHED WRITING RESTART VELOCITIES SMD 2544100 -19.2622 -5.66688 -19.4872 0 0 -200.035 PRESSURE: 2544100 -12026.7 148.505 -316.702 148.505 -11485.8 200.193 -304.161 192.402 -13094.5 GPRESSURE: 2544100 403.833 65.6466 -65.6063 55.4489 753.323 62.1383 -140.216 -43.3894 -932.669 PRESSAVG: 2544100 558.513 142.331 -53.1131 142.331 641.766 17.3273 -55.7066 20.4568 -1159.93 GPRESSAVG: 2544100 560.16 163.199 -45.5982 149.024 639.588 17.7754 -48.7435 28.8111 -1156.62 ENERGY: 2544100 6356.5564 12237.3514 5025.0090 252.4259 -113086.4214 1223.7335 1.7057 0.0000 35221.5700 -52768.0695 308.5895 -87989.6395 -52580.8687 309.3351 -12202.3296 74.8289 457078.7422 13.4513 14.3767 SMD 2544200 -18.8968 -5.50417 -20.1431 0 -0 27.4751 PRESSURE: 2544200 -11826.2 220.614 188.255 220.614 -11698.1 41.7623 179.587 56.7082 -13257.2 GPRESSURE: 2544200 449.974 116.876 102.674 -56.742 576.884 -89.0833 142.572 -100.785 -1420.54 PRESSAVG: 2544200 527.842 267.926 -14.4513 267.926 605.849 -86.2453 -20.5782 -77.3155 -1111.56 GPRESSAVG: 2544200 529.295 269.495 -17.4024 261.702 604.386 -87.769 -20.9544 -78.0311 -1110.88 ENERGY: 2544200 6376.2913 12246.4178 4998.3394 237.5754 -113281.5415 1351.8616 1.5783 0.0000 35456.7825 -52612.6950 310.6503 -88069.4775 -52423.2753 309.5716 -12260.4782 -131.2263 456548.4510 7.3763 7.5998 SMD 2544300 -18.6637 -5.2134 -19.7817 0 0 -98.4256 PRESSURE: 2544300 -11892.8 285.037 96.5171 285.037 -11307.1 24.4706 97.4199 31.296 -13293.7 GPRESSURE: 2544300 491.21 74.7187 -45.0667 205.54 472.65 110.144 -177.849 162.265 -1227.83 PRESSAVG: 2544300 524.495 182.836 11.5746 182.836 650.209 19.2814 13.4671 29.4753 -1216.65 GPRESSAVG: 2544300 521.456 176.53 11.3016 179.068 651.882 25.8734 14.8803 33.1344 -1211.71 ENERGY: 2544300 6319.6692 12326.9538 4986.1517 280.4216 -113238.4806 1154.7059 0.7526 0.0000 35497.8644 -52671.9614 311.0102 -88169.8258 -52491.2832 310.9969 -12164.4984 -87.9891 456781.9092 -13.9829 -12.7923 SMD 2544400 -18.3671 -4.7163 -19.4925 0 0 -199.226 PRESSURE: 2544400 -11652 34.9416 -18.5408 34.9416 -11154.2 238.1 -27.3782 231.739 -13110.3 GPRESSURE: 2544400 778.482 203.743 -103.842 175.333 1024.99 207.596 35.6227 281.8 -902.13 PRESSAVG: 2544400 586.452 144.88 -47.1419 144.88 689.413 83.8362 -48.068 85.2334 -1273.02 GPRESSAVG: 2544400 589.906 149.582 -47.7072 153.125 689.866 83.7227 -64.0638 81.0089 -1274.7 ENERGY: 2544400 6414.0040 12380.8100 4965.2867 258.6515 -113207.8065 1339.9248 0.9079 0.0000 35258.9589 -52589.2627 308.9171 -87848.2215 -52402.5608 310.1430 -11972.1636 300.4487 456879.2839 0.9469 1.6897 SMD 2544500 -18.8064 -5.08228 -19.8147 0 0 -87.6418 PRESSURE: 2544500 -12072.8 207.416 -230.863 207.416 -12313.5 70.9521 -245.952 67.8901 -13890.5 GPRESSURE: 2544500 158.07 -9.20118 -234.478 164.6 201.019 -176.588 -362.94 -22.2441 -1499.06 PRESSAVG: 2544500 492.181 9.2228 -137.469 9.2228 612.657 92.5365 -149.619 86.6136 -1136.86 GPRESSAVG: 2544500 493.763 -2.22394 -133.811 14.3496 611.137 89.1382 -143.878 93.3345 -1146.32 ENERGY: 2544500 6360.4393 12261.4411 5007.9399 252.9284 -113145.1417 1160.0785 1.8875 0.0000 35432.6491 -52667.7779 310.4388 -88100.4270 -52485.8797 310.5321 -12758.9167 -379.9897 458283.3232 -10.6738 -13.8083 SMD 2544600 -19.1881 -5.70601 -20.2324 0 -0 57.1273 PRESSURE: 2544600 -12136.3 190.829 -44.528 190.829 -11841.2 -155.05 -60.5667 -144.801 -14064.4 GPRESSURE: 2544600 289.148 34.3747 -7.03499 142.871 596.418 -178.439 10.3125 -7.94418 -1742.59 PRESSAVG: 2544600 518.348 21.431 -106.844 21.431 672.281 -79.3707 -122.728 -74.4248 -1278.81 GPRESSAVG: 2544600 510.659 35.7966 -110.677 2.16997 672.281 -84.3794 -111.307 -79.7543 -1276.29 ENERGY: 2544600 6353.5263 12383.9878 5104.1861 250.0261 -113147.5482 1214.2379 1.5674 0.0000 35233.7589 -52606.2576 308.6963 -87840.0165 -52419.8136 310.2178 -12680.6445 -285.6761 457737.2446 -29.3927 -31.1162 SMD 2544700 -19.2493 -5.8716 -20.1486 0 -0 27.6534 PRESSURE: 2544700 -11956 -33.3526 -275.014 -33.3526 -11793.1 -82.9335 -300.473 -72.9355 -13395.3 GPRESSURE: 2544700 386.743 -3.95777 -117.499 -15.319 472.707 -76.1557 -171.817 -58.0096 -1351.37 PRESSAVG: 2544700 563.533 -9.31413 -148.627 -9.31413 684.424 1.69084 -167.017 9.66205 -1227.67 GPRESSAVG: 2544700 560.78 -24.1605 -143.872 1.55296 678.353 11.1237 -172.12 -4.72375 -1222.92 ENERGY: 2544700 6363.4451 12213.9065 5015.7632 252.4976 -113266.6416 1247.1594 2.7985 0.0000 35542.2410 -52628.8304 311.3990 -88171.0713 -52442.2834 310.6397 -12381.4791 -163.9740 456868.8459 6.7616 5.4027 SMD 2544800 -18.8075 -5.57113 -19.9055 0 0 -57.1399 PRESSURE: 2544800 -11281.4 -236.42 -41.4303 -236.42 -11370.2 86.4501 -60.0154 90.3611 -12742.1 GPRESSURE: 2544800 805.417 -0.86775 81.5974 -302.887 668.815 108.873 -121.527 -92.0346 -1109.2 PRESSAVG: 2544800 504.18 -28.2964 -78.0952 -28.2964 590.548 -1.88326 -100.856 5.96679 -1129.74 GPRESSAVG: 2544800 507.992 -22.1799 -83.8797 -20.2079 604.496 -2.91272 -92.6311 13.1061 -1140.68 ENERGY: 2544800 6427.5677 12267.1076 5000.3955 264.7708 -112973.6017 1065.5733 1.8626 0.0000 35393.1292 -52553.1949 310.0926 -87946.3241 -52364.8419 310.4219 -11797.9359 121.6769 457190.9114 -11.6723 -9.3985 SMD 2544900 -17.9478 -5.5851 -19.3791 0 0 -240.346 PRESSURE: 2544900 -11497.7 258.435 -31.8999 258.435 -11666.9 130.579 -39.6942 130.018 -12872.8 GPRESSURE: 2544900 503.929 109.635 126.293 -63.979 502.301 125.881 -129.741 118.848 -1013 PRESSAVG: 2544900 479.428 -47.9478 -27.0678 -47.9478 644.181 -91.8373 -41.2349 -90.1045 -1175.73 GPRESSAVG: 2544900 480.704 -43.9879 -24.4417 -54.3386 644.656 -88.8259 -51.0434 -95.167 -1162.76 ENERGY: 2544900 6458.6057 12275.5816 5003.9890 244.8149 -113259.7286 1311.7849 1.0625 0.0000 35348.2631 -52615.6269 309.6995 -87963.8900 -52433.6861 310.9004 -12012.4894 -2.2580 456303.3044 -17.3728 -12.4655 SMD 2545000 -17.8621 -5.96893 -19.7451 0 0 -113.566 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2545000 -11579.1 7.2697 -10.539 7.2697 -11874 -44.3682 -17.943 -47.993 -13270.7 GPRESSURE: 2545000 550.569 12.3341 6.61347 -13.4175 516.401 -108.575 6.94114 -216.762 -1268.45 PRESSAVG: 2545000 587.017 42.5812 6.90388 42.5812 669.797 -31.3487 1.40434 -35.2581 -1199.23 GPRESSAVG: 2545000 594.712 34.4494 11.5619 51.8402 661.779 -35.6291 -11.5674 -31.8711 -1197.83 TIMING: 2545000 CPU: 29489.4, 0.0228327/step Wall: 29489.4, 0.0228327/step, 29.8982 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2545000 6372.1287 12364.6508 5067.9606 252.5709 -113450.0812 1398.8108 1.3364 0.0000 35452.5300 -52540.0930 310.6130 -87992.6230 -52356.5581 310.9817 -12241.2842 -67.1591 455718.8391 19.1934 19.5536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2545000 WRITING COORDINATES TO DCD FILE AT STEP 2545000 WRITING COORDINATES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART VELOCITIES SMD 2545100 -17.4658 -5.58373 -19.861 0 0 -73.6605 PRESSURE: 2545100 -12204.7 -233.96 -88.8468 -233.96 -11367.8 -516.861 -91.7682 -517.647 -13355.3 GPRESSURE: 2545100 282.9 -123.127 -72.5706 -143.41 691.51 -219.365 -126.962 -475.64 -1210.7 PRESSAVG: 2545100 488.14 -18.953 -48.1994 -18.953 702.921 -118.25 -52.073 -119.651 -1190.35 GPRESSAVG: 2545100 477.74 -9.35202 -54.4308 -20.7755 700.684 -129.576 -35.8642 -116.566 -1185.14 ENERGY: 2545100 6327.3766 12336.6148 5053.5447 281.3924 -113041.4899 1028.7597 0.5191 0.0000 35382.8886 -52630.3940 310.0029 -88013.2826 -52442.9002 311.2185 -12309.2870 -78.7638 455857.4451 0.2353 -2.2393 SMD 2545200 -17.578 -5.52193 -20.1458 0 -0 24.9487 PRESSURE: 2545200 -11643.4 -58.4751 -97.6754 -58.4751 -11008 115.184 -109.509 111.196 -13789 GPRESSURE: 2545200 536.35 36.7863 -89.8415 159.712 1016.56 262.942 -70.015 85.4282 -1466.5 PRESSAVG: 2545200 463.609 -39.8398 -75.4324 -39.8398 706.587 -38.6854 -83.0198 -41.0295 -1180.25 GPRESSAVG: 2545200 462.583 -35.0592 -81.0533 -45.048 713.793 -25.9947 -86.3747 -37.6425 -1190.09 ENERGY: 2545200 6452.6543 12176.5225 5041.8750 255.2689 -113066.1953 1188.3917 0.6155 0.0000 35279.9431 -52670.9243 309.1009 -87950.8674 -52489.8902 309.8893 -12146.8190 28.8039 456379.2535 -3.3529 -4.5703 SMD 2545300 -17.6833 -5.70673 -20.2067 0 -0 45.7635 PRESSURE: 2545300 -11747.3 -130.96 88.8827 -130.96 -11806.9 140.945 72.9903 136.46 -13399.4 GPRESSURE: 2545300 451.605 -106.789 91.5186 62.7577 756.815 46.1694 64.9487 -42.1831 -1111.71 PRESSAVG: 2545300 464.193 -83.4308 -63.0806 -83.4308 671.059 -17.9893 -76.2797 -21.1743 -1214.06 GPRESSAVG: 2545300 473.233 -87.4674 -55.0142 -89.6677 671.452 -27.8277 -80.9587 -24.0137 -1216.01 ENERGY: 2545300 6396.8882 12260.1618 5022.0284 251.6680 -113272.0800 1231.7370 1.5015 0.0000 35339.7683 -52768.3267 309.6251 -88108.0950 -52583.5125 309.7692 -12317.8622 32.2356 455840.4694 -26.2707 -23.7755 SMD 2545400 -17.4288 -5.80068 -20.1548 0 -0 27.3718 PRESSURE: 2545400 -11626.9 -93.1647 394.707 -93.1647 -11765.7 67.8219 384.236 69.3287 -13685 GPRESSURE: 2545400 592.151 -50.743 104.377 -65.2484 717.137 -25.8701 289.927 -20.3494 -1398.63 PRESSAVG: 2545400 584.778 -57.7357 91.6995 -57.7357 733.551 8.16543 76.8985 10.3632 -1229.21 GPRESSAVG: 2545400 586.006 -67.9939 88.5249 -49.0491 727.828 1.67445 76.9215 10.8225 -1224.58 ENERGY: 2545400 6459.5232 12254.3597 4983.4314 265.6970 -113657.5972 1372.5651 0.9558 0.0000 35479.3016 -52841.7634 310.8476 -88321.0651 -52657.8231 310.3884 -12359.2161 -29.7810 455260.7323 29.7062 29.7501 SMD 2545500 -17.3927 -5.55921 -20.208 0 -0 45.4915 PRESSURE: 2545500 -11085.1 290.448 248.343 290.448 -11390.9 280.095 248.684 281.214 -12929.3 GPRESSURE: 2545500 1097.06 248.643 -20.5734 83.1121 731.488 -16.3697 240.895 107.339 -890.828 PRESSAVG: 2545500 461.257 -44.9023 71.8064 -44.9023 745.735 -31.6831 66.0916 -33.1746 -1156.95 GPRESSAVG: 2545500 458.716 -45.7256 62.8199 -62.5943 744.362 -19.8968 78.9287 -39.6605 -1155.91 ENERGY: 2545500 6385.1176 12194.8034 5027.0860 257.5019 -113174.5964 1263.7833 0.6437 0.0000 35213.8088 -52831.8516 308.5215 -88045.6604 -52640.7216 309.7695 -11801.7963 312.5729 455301.8923 16.6812 15.7240 SMD 2545600 -17.14 -5.44201 -19.737 0 0 -118.445 PRESSURE: 2545600 -11848.1 5.12832 508.707 5.12832 -11688.1 322.61 502.226 321.294 -13442.6 GPRESSURE: 2545600 246.853 -148.865 238.978 5.07431 558.605 64.0008 174.486 87.3284 -1162.88 PRESSAVG: 2545600 470.473 -13.7538 23.8169 -13.7538 668.139 103.708 19.4976 104.101 -1175.93 GPRESSAVG: 2545600 465.62 -14.3019 33.1957 0.737359 670.998 114.871 11.8631 115.128 -1178.51 ENERGY: 2545600 6332.0491 12221.3382 5002.0054 271.2762 -112933.0823 1040.0215 1.0538 0.0000 35226.6963 -52838.6418 308.6344 -88065.3381 -52651.6421 309.3515 -12326.2625 -119.1393 454959.3175 -12.4386 -13.9629 SMD 2545700 -16.8797 -5.66423 -19.9252 0 0 -53.4451 PRESSURE: 2545700 -11369 -76.2291 363.139 -76.2291 -10986.1 6.48703 346.667 6.89123 -13312.3 GPRESSURE: 2545700 892.196 33.2803 154.41 -140.967 918.251 -143.006 108.202 215.918 -1178.6 PRESSAVG: 2545700 502.015 -26.9653 110.838 -26.9653 718.449 54.3694 97.3511 57.3907 -1217.64 GPRESSAVG: 2545700 502.255 -16.7112 106.263 -34.5313 709.914 39.5754 101.081 54.4211 -1214.47 ENERGY: 2545700 6352.1777 12253.8233 4925.6065 250.3292 -113082.9146 1174.6992 1.6837 0.0000 35221.5346 -52903.0603 308.5892 -88124.5949 -52718.7821 308.9624 -11889.1493 210.6149 455926.6284 0.9399 -0.7681 SMD 2545800 -16.7635 -5.83044 -20.6661 0 -0 203.619 PRESSURE: 2545800 -12049.2 105.645 156.677 105.645 -11672.3 -295.449 137.486 -291.089 -13132.2 GPRESSURE: 2545800 343.911 40.534 101.896 59.4171 387.703 -293.522 166.382 -88.113 -1026.4 PRESSAVG: 2545800 435.251 -45.5023 75.8624 -45.5023 795.237 78.2075 60.1958 78.9473 -1256.31 GPRESSAVG: 2545800 434.233 -48.0428 81.5411 -38.3893 805.236 87.3651 54.9792 81.913 -1258.43 ENERGY: 2545800 6377.3399 12037.6636 4950.4069 250.9458 -113078.4561 1182.6854 1.1243 0.0000 35402.8680 -52875.4223 310.1779 -88278.2903 -52688.5606 309.0391 -12284.5873 -98.2605 456128.3260 -8.6084 -6.3199 SMD 2545900 -16.6269 -5.94487 -20.6738 0 -0 205.943 PRESSURE: 2545900 -11394.6 97.9559 384.672 97.9559 -11054.1 74.3916 366.878 86.9009 -12566.9 GPRESSURE: 2545900 830.627 73.3149 294.367 -166.024 913.703 111.171 249.097 150.553 -635.186 PRESSAVG: 2545900 436.498 41.5056 53.941 41.5056 594.409 61.234 34.8022 69.4067 -1111.25 GPRESSAVG: 2545900 440.413 43.7256 63.8799 35.8331 593.859 63.5279 37.9771 69.6463 -1116.42 ENERGY: 2545900 6337.6262 12294.6072 4999.2099 250.4523 -113250.7050 1235.4603 1.2351 0.0000 35253.3244 -52878.7896 308.8677 -88132.1141 -52688.8194 309.1033 -11671.8473 369.7149 455075.8698 -26.7816 -27.3816 SMD 2546000 -16.4856 -6.289 -19.9718 0 0 -38.266 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2546000 -11742.9 -70.4963 63.0146 -70.4963 -11627.6 -66.1551 46.0193 -46.9466 -13728.1 GPRESSURE: 2546000 250.592 -128.038 263.887 -0.913283 413.716 -6.84286 262.037 119.907 -1818.92 PRESSAVG: 2546000 586.433 -17.9435 102.123 -17.9435 636.111 -0.696443 85.5082 13.0395 -1081.34 GPRESSAVG: 2546000 587.972 -22.1101 89.3453 -10.5152 630.138 -11.986 88.6486 12.6082 -1079.92 TIMING: 2546000 CPU: 29512.2, 0.0228738/step Wall: 29512.2, 0.0228738/step, 29.9456 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2546000 6361.3478 12200.3619 4950.8259 237.9508 -112855.3990 925.5472 1.9714 0.0000 35308.6988 -52868.6953 309.3529 -88177.3941 -52678.4394 309.6423 -12366.1797 -384.8713 455821.7252 47.0679 46.0627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2546000 WRITING COORDINATES TO DCD FILE AT STEP 2546000 WRITING COORDINATES TO RESTART FILE AT STEP 2546000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2546000 FINISHED WRITING RESTART VELOCITIES SMD 2546100 -16.5889 -6.49288 -19.4954 0 0 -204.128 PRESSURE: 2546100 -11320.3 18.922 -240.944 18.922 -11292.1 214.756 -253.232 226.704 -13001.6 GPRESSURE: 2546100 749.803 85.1369 -118.278 -44.2592 867.008 240.918 -31.4525 4.62284 -967.51 PRESSAVG: 2546100 497.997 46.3821 82.2458 46.3821 500.173 19.9734 68.2546 33.5679 -1041.01 GPRESSAVG: 2546100 499.468 44.9245 80.9138 47.2287 506.804 20.7539 64.1263 35.2408 -1044.76 ENERGY: 2546100 6370.8858 12233.5778 5048.0801 250.1532 -113209.3843 1309.1598 1.6356 0.0000 35105.6682 -52890.2239 307.5740 -87995.8921 -52705.8505 309.1126 -11871.3443 216.4337 455048.7568 -14.2799 -12.8289 SMD 2546200 -16.9749 -5.83985 -19.9285 0 0 -54.033 PRESSURE: 2546200 -11222.4 53.8779 4.56771 53.8779 -11316.7 249.306 -10.8671 260.433 -13408.6 GPRESSURE: 2546200 966.995 99.7537 93.6784 71.6131 808.788 45.6762 192.602 140.389 -1391.46 PRESSAVG: 2546200 482.165 63.1143 -0.0504922 63.1143 624.099 21.9642 -13.4225 32.3772 -1048.89 GPRESSAVG: 2546200 482.735 61.1518 1.74201 59.623 624.397 28.9626 -11.9039 25.8394 -1042.69 ENERGY: 2546200 6387.4249 12246.3164 4977.4895 242.9371 -113126.2591 1055.1493 1.9418 0.0000 35269.3670 -52945.6331 309.0083 -88215.0000 -52762.0669 308.7113 -11982.5928 128.1059 454489.7484 19.1230 21.4802 SMD 2546300 -17.9795 -5.83117 -19.9258 0 0 -55.2951 PRESSURE: 2546300 -12143.9 -292.324 100.872 -292.324 -11563.5 -8.33533 91.2492 4.62117 -13794.1 GPRESSURE: 2546300 299.63 -37.4813 -2.77275 -172.333 357.379 -52.1419 189.919 -120.05 -1872.53 PRESSAVG: 2546300 443.581 -98.3826 67.137 -98.3826 645.233 12.7814 53.9469 25.8676 -1154.81 GPRESSAVG: 2546300 441.864 -82.3447 66.3595 -102.146 634.703 9.286 55.8277 32.0489 -1154.87 ENERGY: 2546300 6345.8243 12232.9682 4986.3539 263.3186 -112756.3561 872.2630 1.4253 0.0000 35109.0923 -52945.1104 307.6040 -88054.2027 -52755.8412 308.8853 -12500.5314 -405.1724 456098.9910 -21.9977 -26.1017 SMD 2546400 -18.3847 -5.41496 -19.934 0 0 -52.8101 PRESSURE: 2546400 -11970.1 -462.247 179.77 -462.247 -11005.6 111.197 166.004 120.399 -13087.1 GPRESSURE: 2546400 583.665 -319.563 22.2339 -338.29 1089.41 -51.061 15.7711 217.652 -1210.01 PRESSAVG: 2546400 497.057 -99.0301 -44.6154 -99.0301 674.915 77.378 -57.9124 86.6225 -1138.37 GPRESSAVG: 2546400 500.391 -102.711 -36.721 -93.4413 682.475 78.465 -64.0077 77.9486 -1143.49 ENERGY: 2546400 6406.9371 12265.9447 4973.2124 244.6680 -113265.0509 1336.2814 1.5434 0.0000 35054.1877 -52982.2763 307.1230 -88036.4640 -52805.6166 308.5557 -12020.9253 154.3545 455937.7685 11.2014 13.1267 SMD 2546500 -18.7035 -5.06797 -20.1159 0 -0 10.0279 PRESSURE: 2546500 -11711 -60.8478 77.964 -60.8478 -10679.2 70.4587 66.9307 65.0608 -12599.5 GPRESSURE: 2546500 581.886 107.592 35.0721 -120.833 1190.92 110.648 71.7304 82.5616 -627.632 PRESSAVG: 2546500 481.528 -162.502 13.1141 -162.502 615.314 108.712 2.09272 112.08 -1185.03 GPRESSAVG: 2546500 469.482 -168.479 14.9902 -168.632 618.147 112.505 3.72223 120.442 -1180.11 ENERGY: 2546500 6280.0439 12277.9707 4975.5422 254.6021 -113306.1656 1398.5803 0.7943 0.0000 35137.4083 -52981.2238 307.8521 -88118.6321 -52796.5336 308.1085 -11663.2373 381.7258 455724.8243 -29.3960 -30.8277 SMD 2546600 -18.6625 -4.74612 -20.1349 0 -0 16.2959 PRESSURE: 2546600 -11809.3 -247.708 -298.83 -247.708 -11146.5 540.917 -304.678 539.769 -13578.1 GPRESSURE: 2546600 516.524 -238.77 -196.812 -277.618 1102.14 513.982 -62.0098 154.115 -1261.88 PRESSAVG: 2546600 531.492 -45.2126 -44.4147 -45.2126 665.895 91.1685 -43.9467 84.4401 -1239.73 GPRESSAVG: 2546600 540.001 -47.3279 -47.1807 -43.3869 666.744 85.8954 -35.5122 78.2165 -1236.97 ENERGY: 2546600 6364.0429 12071.5295 4962.0074 253.6883 -113106.8109 1274.0619 0.2137 0.0000 35269.4645 -52911.8027 309.0091 -88181.2672 -52731.7020 308.8336 -12177.9401 118.9290 455700.1711 -14.1144 -10.0763 SMD 2546700 -18.2821 -4.66274 -19.7952 0 0 -102.076 PRESSURE: 2546700 -11702.1 180.17 -248.995 180.17 -11595.5 154.339 -259.61 157.278 -13094.5 GPRESSURE: 2546700 247.185 131.226 32.8676 89.0139 684.064 165.612 -73.7631 12.0767 -1073.86 PRESSAVG: 2546700 564.548 5.11738 -35.5475 5.11738 599.653 30.6078 -45.3319 32.23 -1166.33 GPRESSAVG: 2546700 561.783 7.02407 -41.6177 9.21433 603.662 25.9268 -53.3325 36.0197 -1164.02 ENERGY: 2546700 6341.4667 12248.4036 4975.6016 259.8916 -113061.1824 1035.6106 1.0129 0.0000 35307.7928 -52891.4025 309.3449 -88199.1953 -52704.3273 309.7534 -12130.7169 -47.5356 456112.2701 -0.7109 0.4739 SMD 2546800 -18.3912 -5.12388 -19.7098 0 0 -132.066 PRESSURE: 2546800 -11551.8 -321.571 -224.263 -321.571 -11426.2 113.06 -233.575 115.687 -13852 GPRESSURE: 2546800 502.816 -232.84 105.074 -171.564 530.61 -97.6966 53.7143 -5.97543 -1474.66 PRESSAVG: 2546800 450.518 -21.4902 -41.8213 -21.4902 701.154 -49.897 -52.1318 -46.9491 -1119.85 GPRESSAVG: 2546800 448.732 -14.2816 -36.0522 -21.5261 696.791 -44.6269 -51.6169 -44.192 -1126.73 ENERGY: 2546800 6274.1647 12157.7735 4960.0630 252.0959 -113251.8768 1308.7424 0.6472 0.0000 35352.1938 -52946.1963 309.7339 -88298.3901 -52756.8651 309.3885 -12276.6838 -147.0774 455270.3905 10.6077 6.2646 SMD 2546900 -17.9608 -5.01817 -19.7979 0 0 -101.818 PRESSURE: 2546900 -11511.3 -254.709 -135.738 -254.709 -11177.5 222.855 -143.724 220.559 -13144.2 GPRESSURE: 2546900 755.463 -158.755 52.42 -253.392 1148.17 167.033 -7.57124 20.77 -856.554 PRESSAVG: 2546900 547.587 -99.1374 -80.5756 -99.1374 707.992 -56.1634 -86.8843 -55.1726 -1277.29 GPRESSAVG: 2546900 548.535 -106.592 -83.3983 -93.3251 706.236 -57.6645 -91.8023 -50.5785 -1272.3 ENERGY: 2546900 6370.2605 12167.0008 4985.0664 244.3049 -113046.9190 1218.4805 1.0657 0.0000 35218.8526 -52841.8875 308.5657 -88060.7401 -52663.1537 309.4519 -11944.3438 349.0265 456008.7393 -7.2360 -5.8423 SMD 2547000 -18.199 -5.23773 -20.3336 0 -0 83.9393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2547000 -11371.4 -126.974 -108.346 -126.974 -11491 -174.89 -119.518 -166.999 -13868.5 GPRESSURE: 2547000 598.242 -423.945 140.392 -185.03 392.261 -185.602 190.567 -52.3244 -1452.34 PRESSAVG: 2547000 529.43 -146.817 -75.288 -146.817 668.434 -38.619 -84.9458 -34.5252 -1308.36 GPRESSAVG: 2547000 523.161 -137.764 -71.7394 -149.071 657.406 -41.9489 -86.8107 -41.283 -1306.21 TIMING: 2547000 CPU: 29535.2, 0.0229435/step Wall: 29535.2, 0.0229435/step, 30.0305 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2547000 6347.2156 12303.7252 4998.1900 239.4361 -113085.6725 1093.4056 3.5739 0.0000 35192.3963 -52907.7298 308.3339 -88100.1261 -52727.1505 308.6738 -12243.5971 -153.9448 456417.9249 -36.8316 -41.8796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2547000 WRITING COORDINATES TO DCD FILE AT STEP 2547000 WRITING COORDINATES TO RESTART FILE AT STEP 2547000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2547000 FINISHED WRITING RESTART VELOCITIES SMD 2547100 -18.1238 -5.78855 -20.0731 0 0 -6.91879 PRESSURE: 2547100 -11956.6 -324.064 -200.355 -324.064 -11482.6 90.2921 -203.972 108.803 -13531.6 GPRESSURE: 2547100 182.256 -303.667 4.4087 -279.573 377.15 36.4587 -68.9926 18.2216 -1436.47 PRESSAVG: 2547100 573.278 -57.5938 12.7483 -57.5938 617.697 37.0183 5.35639 49.226 -1139.99 GPRESSAVG: 2547100 571.015 -59.723 4.98218 -73.5796 618.228 39.633 6.89414 60.1318 -1149.83 ENERGY: 2547100 6325.2826 12248.6074 5015.9696 234.7742 -113246.8859 1293.8143 2.2246 0.0000 35289.9717 -52836.2413 309.1888 -88126.2130 -52648.4889 309.9356 -12323.5998 -292.3550 456062.4032 16.9938 13.1387 SMD 2547200 -17.7825 -5.90715 -20.1107 0 -0 5.78946 PRESSURE: 2547200 -12127.5 -272.124 -201.081 -272.124 -11262.4 8.32554 -204.509 22.0854 -13551.1 GPRESSURE: 2547200 142.442 -181.296 -150.202 -173.005 732.543 -86.7775 -147.115 -148.034 -1352.55 PRESSAVG: 2547200 529.938 -170.206 -189.652 -170.206 743.235 -32.1127 -192.132 -18.1318 -1233.68 GPRESSAVG: 2547200 541.22 -168.316 -196.082 -155.244 752.423 -20.3391 -175.729 -31.828 -1230.57 ENERGY: 2547200 6439.2685 12223.6186 4972.3964 249.0146 -112982.6964 1016.6955 1.4373 0.0000 35208.8365 -52871.4290 308.4779 -88080.2655 -52694.4908 310.1284 -12313.6733 -159.1888 456334.2981 13.1636 21.0241 LDB: ============= START OF LOAD BALANCING ============== 29547.5 LDB: ============== END OF LOAD BALANCING =============== 29547.5 SMD 2547300 -17.5191 -5.3994 -20.1846 0 -0 31.1437 PRESSURE: 2547300 -11628.7 7.24516 -312.133 7.24516 -11015.4 266.769 -312.47 266.853 -13011.4 GPRESSURE: 2547300 819.815 -87.6504 -414.161 120.813 965.842 110.607 -237.135 137.316 -895.105 PRESSAVG: 2547300 451.458 29.1307 -125.891 29.1307 655.24 21.1563 -128.104 28.0979 -1223.59 GPRESSAVG: 2547300 448.09 24.8482 -118.475 24.5745 661.727 6.95462 -142.34 36.6343 -1219.77 ENERGY: 2547300 6357.0129 12184.3096 4960.6646 250.5157 -113043.3094 1156.0597 2.6883 0.0000 35148.8354 -52983.2232 307.9522 -88132.0586 -52802.1905 309.1047 -11885.1752 296.8506 455632.8754 -38.9625 -36.6522 LDB: ============= START OF LOAD BALANCING ============== 29549.8 LDB: TIME 29549.8 LOAD: AVG 1.49893 MAX 1.52012 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21789 LDB: TIME 29549.8 LOAD: AVG 1.49893 MAX 1.52012 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21789 LDB: ============== END OF LOAD BALANCING =============== 29549.8 SMD 2547400 -17.4798 -5.56517 -19.9129 0 0 -63.5952 PRESSURE: 2547400 -11917 -210.583 -496.765 -210.583 -11692.4 -149.859 -491.286 -153.285 -13764.1 GPRESSURE: 2547400 343.101 61.6069 -473.37 -30.8073 18.5754 -211.157 -200.213 -166.624 -1668.22 PRESSAVG: 2547400 619.234 -94.8961 -167.273 -94.8961 635.26 -97.2995 -162.864 -99.5729 -1207.97 GPRESSAVG: 2547400 618.685 -91.1336 -161.797 -97.8222 625.28 -91.7082 -168.603 -101.138 -1205.57 ENERGY: 2547400 6386.0381 12191.6792 4964.7930 243.4840 -112895.6070 938.5904 2.5803 0.0000 35158.3098 -53010.1321 308.0352 -88168.4419 -52817.7092 309.2031 -12457.8286 -435.5139 456187.3971 15.5094 12.7993 SMD 2547500 -17.3146 -5.87247 -20.1055 0 -0 2.94088 PRESSURE: 2547500 -11441.6 -123.655 -139.072 -123.655 -11188.6 -36.1562 -139.189 -31.1462 -13446.2 GPRESSURE: 2547500 650.207 -22.6035 -135.644 -147.962 782.071 -37.7479 -2.38556 -203.336 -1374.89 PRESSAVG: 2547500 623.005 -24.6035 -229.368 -24.6035 656.911 63.821 -226.818 65.4865 -1208.29 GPRESSAVG: 2547500 628.592 -34.6482 -234.108 -20.9109 657.935 68.7427 -213.952 60.7704 -1206.92 ENERGY: 2547500 6304.1043 12194.9110 5034.0217 238.9412 -113186.9332 1161.3444 1.9582 0.0000 35317.6883 -52933.9640 309.4316 -88251.6523 -52748.0195 309.2687 -12025.4383 19.1295 455300.3983 23.8740 26.5357 SMD 2547600 -17.3321 -5.55872 -20.3345 0 -0 82.1595 PRESSURE: 2547600 -11732.1 15.0079 -61.8727 15.0079 -11512.4 196.037 -63.9186 203.15 -13444.9 GPRESSURE: 2547600 450.638 -93.5503 -137.861 76.8753 576.727 8.16047 -66.7004 -20.2279 -1065.16 PRESSAVG: 2547600 740.81 -93.9017 -151.875 -93.9017 543.935 83.2889 -154.412 90.7298 -1291.36 GPRESSAVG: 2547600 741.358 -80.9509 -138.155 -101.397 545.291 79.0467 -165.616 86.7203 -1294.61 ENERGY: 2547600 6284.0381 12239.6603 4993.9265 240.5084 -113141.5737 1165.1174 1.0122 0.0000 35404.4380 -52812.8727 310.1917 -88217.3107 -52623.6359 309.8036 -12229.7890 -12.5996 455131.1749 -2.2054 -2.6534 SMD 2547700 -16.9614 -5.58951 -20.3674 0 -0 93.2465 PRESSURE: 2547700 -11271.4 -19.9577 -136.405 -19.9577 -11542.5 192.238 -135.715 197.888 -13078.7 GPRESSURE: 2547700 908.803 -16.0345 -375.488 11.9805 556.058 -44.0674 -221.299 55.8504 -835.598 PRESSAVG: 2547700 684.566 -80.3007 -23.2906 -80.3007 460.92 46.2639 -23.5893 53.217 -1149.47 GPRESSAVG: 2547700 670.782 -94.1854 -29.5082 -75.6416 464.141 35.3693 -19.464 57.8335 -1150.52 ENERGY: 2547700 6308.7987 12196.3562 5032.4476 230.0566 -112942.7475 1204.3195 0.8868 0.0000 35055.3161 -52914.5660 307.1329 -87969.8821 -52732.6122 309.3048 -11964.1802 209.7542 457144.7174 -1.3267 -5.1988 SMD 2547800 -16.4344 -5.80807 -20.2778 0 -0 61.7549 PRESSURE: 2547800 -11490.4 124.158 12.1843 124.158 -11599.5 264.116 11.8661 272.855 -13542.7 GPRESSURE: 2547800 507.546 114.072 -131.78 166.206 604.917 20.7775 145.551 210.612 -1375.64 PRESSAVG: 2547800 690.588 -92.7587 -7.30484 -92.7587 468.395 -0.584583 -10.0826 7.67746 -1146.05 GPRESSAVG: 2547800 689.68 -89.2921 -13.3209 -91.3894 463.426 6.7969 -9.64764 5.08718 -1142.56 ENERGY: 2547800 6285.6782 12247.3518 5052.4660 247.1125 -113226.1217 1187.0360 0.3865 0.0000 35189.8409 -53016.2497 308.3115 -88206.0906 -52835.1916 309.0667 -12210.8363 -87.7256 456305.0157 4.3123 3.5168 SMD 2547900 -16.4501 -5.94777 -20.2588 0 -0 54.808 PRESSURE: 2547900 -11691 -55.0377 84.2011 -55.0377 -11997.7 343.382 83.9291 354.686 -13714.5 GPRESSURE: 2547900 154.702 -19.0153 154.306 -161.453 227.798 146.978 -24.7055 372.609 -1520.51 PRESSAVG: 2547900 671.039 -81.7117 12.394 -81.7117 479.599 63.6802 13.5732 74.5017 -1119.45 GPRESSAVG: 2547900 680.14 -89.0033 10.2433 -79.9999 480.998 62.2835 24.1857 77.8266 -1124.32 ENERGY: 2547900 6341.8386 12231.0850 4973.5582 237.0192 -113070.5588 990.7531 0.9564 0.0000 35208.2213 -53087.1271 308.4725 -88295.3483 -52896.4001 308.8434 -12467.7363 -379.3357 456997.6782 10.3965 12.2727 SMD 2548000 -16.9537 -6.07705 -19.8338 0 0 -93.1608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2548000 -11282.8 60.1474 136.856 60.1474 -11790.8 -102.511 126.932 -92.0714 -13140.7 GPRESSURE: 2548000 904.319 -58.7757 132.274 48.8213 705.746 -96.4045 120.192 -98.5242 -872.884 PRESSAVG: 2548000 614.03 -49.9585 22.245 -49.9585 411.894 31.0398 17.9693 43.0642 -1045.63 GPRESSAVG: 2548000 611.12 -42.6034 29.7625 -53.1454 417.637 31.3014 14.2294 38.0192 -1044.85 TIMING: 2548000 CPU: 29558.2, 0.0230576/step Wall: 29558.2, 0.0230576/step, 30.1735 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2548000 6321.3172 12165.7028 5027.8661 247.1629 -113303.6945 1227.4685 1.6818 0.0000 35191.4712 -53121.0240 308.3258 -88312.4952 -52935.3579 309.1697 -12071.4308 245.7272 455186.7427 -6.5674 -5.3652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2548000 WRITING COORDINATES TO DCD FILE AT STEP 2548000 WRITING COORDINATES TO RESTART FILE AT STEP 2548000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2548000 FINISHED WRITING RESTART VELOCITIES SMD 2548100 -16.6381 -6.01404 -19.8316 0 0 -94.297 PRESSURE: 2548100 -11330.5 -17.7772 -116.189 -17.7772 -11656.3 240.297 -125.26 240.026 -13044.4 GPRESSURE: 2548100 863.179 -15.9957 55.1821 89.0383 723.641 333.98 -72.4312 225.526 -950.627 PRESSAVG: 2548100 554.036 -71.7448 -22.3426 -71.7448 534.01 -65.7326 -34.7638 -58.8394 -1119.26 GPRESSAVG: 2548100 553.562 -71.1264 -39.1282 -65.4397 531.525 -60.6806 -28.0191 -48.5887 -1122.73 ENERGY: 2548100 6357.1742 12253.7311 4979.8443 236.8104 -112990.2332 1051.6736 1.2434 0.0000 35071.5776 -53038.1787 307.2754 -88109.7563 -52863.0233 308.2344 -12010.3905 212.0643 456793.6148 -10.4057 -12.5479 SMD 2548200 -16.904 -5.89285 -19.4928 0 0 -212.336 PRESSURE: 2548200 -11397.2 -282.513 -42.9303 -282.513 -11968.5 -68.2715 -47.6126 -74.0715 -13944.1 GPRESSURE: 2548200 564.928 -287.412 63.3078 -277.479 329.728 -21.2274 215.708 -107.535 -1755.31 PRESSAVG: 2548200 662.383 -57.1361 -66.9384 -57.1361 466.766 35.1946 -74.557 29.5951 -1167.28 GPRESSAVG: 2548200 666.83 -50.9787 -54.722 -59.7501 466.106 39.9302 -85.2118 26.9242 -1172.18 ENERGY: 2548200 6367.8964 12339.9527 4962.2507 251.1819 -113271.0061 1229.8486 1.0169 0.0000 35103.9135 -53014.9455 307.5587 -88118.8590 -52836.8358 308.9033 -12436.6052 -286.8859 456790.1270 -12.7101 -13.0822 SMD 2548300 -16.9025 -6.11504 -20.2041 0 -0 34.4125 PRESSURE: 2548300 -11691.9 -206.015 16.7072 -206.015 -12073.6 167.26 11.6726 168.247 -13711.9 GPRESSURE: 2548300 661.497 -85.1456 166.422 72.4685 448.651 79.4462 26.5186 234.575 -1508.83 PRESSAVG: 2548300 651.6 -61.4122 -80.7426 -61.4122 603.508 41.0714 -84.9206 38.7855 -1184.08 GPRESSAVG: 2548300 654.929 -74.2025 -88.16 -67.3304 603.738 41.5489 -76.2397 36.7614 -1181.09 ENERGY: 2548300 6451.4777 12282.7984 4945.0400 228.1443 -113261.6476 1160.2842 0.9106 0.0000 35226.2668 -52966.7256 308.6306 -88192.9924 -52787.8897 309.3733 -12492.4817 -132.8944 456938.4922 23.6745 25.8587 SMD 2548400 -17.3479 -5.65311 -20.2672 0 -0 56.0093 PRESSURE: 2548400 -12197 -162.347 -78.7379 -162.347 -11723.1 53.9882 -79.2701 59.2908 -13127.6 GPRESSURE: 2548400 352.566 93.6726 -196.921 32.6899 851.495 124.817 -178.331 72.2938 -1185.15 PRESSAVG: 2548400 598.142 -88.2691 -40.6636 -88.2691 566.9 -64.8737 -40.5844 -64.0511 -1136.65 GPRESSAVG: 2548400 597.199 -87.7674 -37.7909 -79.1525 565.77 -70.3661 -43.5376 -78.6687 -1142.15 ENERGY: 2548400 6372.7699 12196.4270 4964.5456 244.8914 -113269.8847 1231.7707 0.8760 0.0000 35337.2702 -52921.3339 309.6032 -88258.6041 -52734.1972 309.8615 -12349.2125 6.3054 455750.4551 9.4625 6.9392 SMD 2548500 -17.0445 -5.51676 -19.9246 0 0 -63.3626 PRESSURE: 2548500 -11623.6 28.602 -135.753 28.602 -11207 -212.19 -140.257 -219.6 -12421.2 GPRESSURE: 2548500 658.735 -7.26592 -7.49427 87.3262 623.198 -100.834 -103.919 3.16767 -677.026 PRESSAVG: 2548500 462.926 -84.3571 24.0798 -84.3571 679.299 -9.04283 21.3339 -11.3931 -1010.05 GPRESSAVG: 2548500 458.417 -85.5567 29.76 -90.4499 669.757 -0.702941 10.3475 8.89136 -1004.95 ENERGY: 2548500 6377.0628 12254.9379 5003.6327 252.9582 -113173.9277 1105.5775 0.8513 0.0000 35244.7507 -52934.1565 308.7926 -88178.9073 -52750.2040 309.6468 -11750.6079 201.6356 456015.3311 44.0575 41.0736 SMD 2548600 -17.1161 -5.81382 -20.1582 0 -0 17.4477 PRESSURE: 2548600 -12060.3 -213.117 -82.2453 -213.117 -11333.3 -5.69855 -95.9447 -21.6771 -12108.3 GPRESSURE: 2548600 392.678 -286.612 -65.8513 -200.211 743.364 -83.5894 -90.2916 261.147 -345.01 PRESSAVG: 2548600 337.727 -86.1882 -34.0235 -86.1882 560.24 -102.313 -44.3793 -115.52 -979.276 GPRESSAVG: 2548600 339.421 -80.6448 -38.5314 -93.193 569.977 -103.97 -33.0963 -120.243 -979.091 ENERGY: 2548600 6333.4067 12276.7965 5009.6202 251.7432 -113468.7789 1403.0317 1.3836 0.0000 35338.2060 -52854.5909 309.6114 -88192.7970 -52673.0853 309.6946 -11833.9697 263.6773 455826.9543 -27.1026 -23.2309 SMD 2548700 -16.9856 -6.14899 -20.0936 0 0 -5.35361 PRESSURE: 2548700 -12675.4 62.2738 389.253 62.2738 -11698.9 258.893 379.358 245.461 -12904.9 GPRESSURE: 2548700 -224.231 -85.3428 178.178 -69.3379 297.295 87.1178 312.246 164.689 -1196.73 PRESSAVG: 2548700 452.403 2.06341 78.7152 2.06341 488.285 16.6397 65.7983 2.51356 -871.983 GPRESSAVG: 2548700 446.195 -5.72016 80.3422 16.03 486.743 3.20894 66.0633 -1.44185 -871.031 ENERGY: 2548700 6453.3886 12223.7573 4973.1640 260.9521 -112974.9896 998.3744 0.8677 0.0000 35259.9466 -52804.5388 308.9257 -88064.4854 -52624.0849 310.0011 -12426.4325 -374.5567 457267.6375 22.9014 20.6359 SMD 2548800 -16.7669 -6.26445 -19.7771 0 0 -115.659 PRESSURE: 2548800 -11886.7 72.68 -60.3846 72.68 -11901.7 136.349 -77.673 135.132 -12616.5 GPRESSURE: 2548800 658.257 70.0103 106.669 -152.841 405.904 9.59885 -19.602 31.1706 -853.87 PRESSAVG: 2548800 389.554 -4.87072 4.628 -4.87072 517.833 13.7828 -11.88 6.27044 -878.386 GPRESSAVG: 2548800 391.64 -5.31465 1.83351 -20.519 523.684 15.876 -19.8048 7.69544 -877.274 ENERGY: 2548800 6362.7803 12153.8120 5027.7250 226.7890 -113029.2156 1167.6047 1.7488 0.0000 35355.1397 -52733.6163 309.7597 -88088.7559 -52548.7528 309.4890 -12134.9717 70.0968 457278.4364 9.6669 12.6832 SMD 2548900 -16.6292 -6.06556 -19.3924 0 0 -249.646 PRESSURE: 2548900 -11478.5 -60.5156 -108.969 -60.5156 -11563.7 20.5349 -114.378 18.4137 -12733.7 GPRESSURE: 2548900 750.414 -87.3421 41.8988 -170.949 679.596 -67.8218 -101.016 -31.4407 -706.554 PRESSAVG: 2548900 427.145 26.0985 32.807 26.0985 510.367 -55.8733 21.1895 -58.1378 -964.026 GPRESSAVG: 2548900 433.009 31.0339 36.2779 47.3811 511.7 -56.2082 29.0044 -55.1123 -972.651 ENERGY: 2548900 6292.7575 12213.3514 5053.9888 243.0121 -113401.5834 1305.0228 1.8440 0.0000 35566.6992 -52724.9077 311.6133 -88291.6069 -52532.5247 310.0722 -11925.3087 241.1522 456120.1068 -8.8381 -9.3141 SMD 2549000 -16.6464 -6.39088 -19.6968 0 0 -144.237 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2549000 -11654.1 -237.619 275.179 -237.619 -11844.9 127.779 262.3 123.326 -12984.7 GPRESSURE: 2549000 624.466 -479.994 190.167 -356.334 647.822 62.018 51.8623 -28.9671 -941.772 PRESSAVG: 2549000 456.206 14.0415 -98.8716 14.0415 471.573 -40.0171 -105.657 -42.8337 -1034.73 GPRESSAVG: 2549000 449.663 15.8008 -98.6818 7.05301 471.807 -33.8736 -111.423 -36.4727 -1025.74 TIMING: 2549000 CPU: 29581.1, 0.0228894/step Wall: 29581.1, 0.0228894/step, 29.9469 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2549000 6429.8064 12312.7503 5054.3600 235.9561 -113587.4234 1424.0011 1.8329 0.0000 35412.6427 -52716.0739 310.2636 -88128.7166 -52535.8421 310.5884 -12161.2289 110.1722 455901.3436 -35.6494 -34.7557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2549000 WRITING COORDINATES TO DCD FILE AT STEP 2549000 WRITING COORDINATES TO RESTART FILE AT STEP 2549000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2549000 FINISHED WRITING RESTART VELOCITIES SMD 2549100 -16.4764 -6.6898 -20.1741 0 -0 21.2401 PRESSURE: 2549100 -11885 -28.9038 -153.914 -28.9038 -11898.1 -352.53 -173.244 -363.962 -12891.2 GPRESSURE: 2549100 467.987 -19.1326 -97.8659 -201.926 670.068 -225.694 -168.791 -181.374 -697.379 PRESSAVG: 2549100 532.038 -19.9942 -45.2479 -19.9942 499.922 -13.1407 -65.0959 -19.7367 -951.326 GPRESSAVG: 2549100 541.266 -19.1643 -48.4972 -19.9786 494.434 -15.2909 -61.8425 -28.1652 -951.784 ENERGY: 2549100 6404.0207 12295.3872 5020.6521 231.9876 -113470.3785 1265.2930 1.6257 0.0000 35499.0540 -52752.3582 311.0206 -88251.4122 -52563.8134 310.7181 -12224.7597 146.8919 456954.5494 26.8777 27.9722 SMD 2549200 -16.523 -6.11857 -20.3811 0 -0 92.7742 PRESSURE: 2549200 -11452.3 -10.9224 -252.021 -10.9224 -12141.5 55.6678 -269.262 48.9802 -12424.7 GPRESSURE: 2549200 758.963 -113.799 -155.672 -105.751 379.681 -2.69752 -74.3693 138.94 -644.023 PRESSAVG: 2549200 568.216 -51.3285 -39.4212 -51.3285 515.605 10.076 -57.9982 2.51864 -1079.07 GPRESSAVG: 2549200 565.431 -50.0754 -37.3457 -53.6588 508.045 9.27081 -55.6836 -4.12489 -1083.44 ENERGY: 2549200 6406.0873 12206.4692 5021.9784 242.8448 -113513.8407 1349.5673 1.7850 0.0000 35492.0777 -52793.0311 310.9595 -88285.1088 -52607.7627 311.0244 -12006.1700 164.8736 457798.2979 1.5822 -3.3203 SMD 2549300 -16.7338 -5.98681 -20.5332 0 -0 145.267 PRESSURE: 2549300 -11831.9 65.1334 -357.033 65.1334 -11931.5 21.4674 -378.147 19.702 -12648 GPRESSURE: 2549300 272.04 12.1442 -336.424 169.67 256.511 -134.724 -96.5138 -221.855 -865.879 PRESSAVG: 2549300 519.12 -37.9312 -104.777 -37.9312 512.533 -102.197 -124.813 -108.048 -1066.8 GPRESSAVG: 2549300 513.041 -35.0235 -96.8076 -36.2832 512.538 -102.042 -130.086 -110.862 -1063.85 ENERGY: 2549300 6384.2731 12211.9815 5019.8554 256.0689 -113249.0598 1111.9000 1.7436 0.0000 35359.9651 -52903.2723 309.8020 -88263.2374 -52717.5876 309.4868 -12137.1539 -112.4428 458166.0846 -11.7162 -12.7563 SMD 2549400 -16.9161 -6.13135 -20.4866 0 -0 128.762 PRESSURE: 2549400 -12179.6 -67.614 -449.598 -67.614 -11687.4 -161.738 -466.828 -169.392 -13380 GPRESSURE: 2549400 -37.5657 -57.1956 -264.978 63.5975 401.631 -86.9268 -252.993 -12.5385 -1629.87 PRESSAVG: 2549400 386.125 28.7718 -177.442 28.7718 524.272 -47.5429 -196.515 -51.7291 -988.691 GPRESSAVG: 2549400 392.417 34.3145 -169.693 24.9711 533.704 -46.3864 -192.195 -45.554 -986.889 ENERGY: 2549400 6400.8209 12344.9228 5031.4889 237.8456 -113306.0006 1131.5993 2.5638 0.0000 35310.6259 -52846.1335 309.3697 -88156.7594 -52661.0004 309.8329 -12415.6631 -421.9338 457729.9153 -26.0979 -20.2559 SMD 2549500 -17.2475 -5.81093 -20.0701 0 0 -16.2851 PRESSURE: 2549500 -12156.5 315.351 -457.487 315.351 -12204.4 155.898 -477.687 143.745 -13154 GPRESSURE: 2549500 176.213 268.001 -433.74 244.279 71.4774 105.826 -359.234 -127.855 -1100.47 PRESSAVG: 2549500 504.112 -34.9552 -189.846 -34.9552 535.842 -33.5431 -210.983 -44.2089 -1000.81 GPRESSAVG: 2549500 499.323 -41.3617 -207.836 -34.815 533.021 -39.0461 -204.292 -33.1783 -1009.3 ENERGY: 2549500 6350.2316 12257.4219 5049.3298 220.7188 -113077.1073 1104.9190 4.0844 0.0000 35405.4527 -52684.9490 310.2006 -88090.4017 -52497.9852 310.4130 -12504.9983 -284.2606 458282.4132 13.0468 7.6797 SMD 2549600 -17.1631 -5.57794 -20.3078 0 -0 65.9401 PRESSURE: 2549600 -11435.2 -18.0345 -228.645 -18.0345 -10852.3 84.7448 -252.329 75.3799 -13226 GPRESSURE: 2549600 898.096 -93.1403 -185.235 -13.4313 994.445 -39.2841 -95.1743 -26.8133 -749.741 PRESSAVG: 2549600 528.851 -33.3167 -170.311 -33.3167 535.908 1.3755 -190.531 -9.60432 -1102.35 GPRESSAVG: 2549600 536.093 -44.0806 -164.17 -34.1652 521.163 12.9543 -195.596 -25.3757 -1094.09 ENERGY: 2549600 6347.8380 12276.3473 4984.6375 246.4654 -113094.4172 1317.3037 2.7700 0.0000 35119.4672 -52799.5881 307.6949 -87919.0553 -52616.3434 310.0393 -11837.8627 380.9332 457370.1745 -12.5291 -12.2765 SMD 2549700 -17.3022 -5.22023 -20.8609 0 -0 257.743 PRESSURE: 2549700 -11668.6 5.77314 -220.522 5.77314 -11302.5 147.133 -241.344 142.654 -13360.1 GPRESSURE: 2549700 355.634 70.8308 -296.393 -107.243 631.721 234.091 -73.0107 149.705 -1167.74 PRESSAVG: 2549700 581.939 -61.9519 -144.542 -61.9519 506.737 -154.654 -167.374 -162.984 -1028.98 GPRESSAVG: 2549700 579.088 -59.382 -144.75 -56.9392 519.748 -149.709 -174.121 -160.24 -1028.68 ENERGY: 2549700 6286.0571 12255.7170 5006.9136 249.0390 -112837.3829 998.1701 1.9489 0.0000 35172.1596 -52867.3777 308.1566 -88039.5372 -52679.9097 308.8311 -12110.3801 -60.1268 457626.5195 19.9003 23.3853 SMD 2549800 -17.6297 -5.65999 -20.5222 0 -0 139.723 PRESSURE: 2549800 -12039.4 97.8221 -691.476 97.8221 -11939.1 25.6839 -714.841 26.9219 -13313.8 GPRESSURE: 2549800 241.622 100.42 -450.112 -2.26848 158.666 63.5363 -367.862 81.7067 -1389.13 PRESSAVG: 2549800 384.84 58.7577 -147.389 58.7577 556.319 0.0726299 -169.61 -1.02395 -965.227 GPRESSAVG: 2549800 377.884 65.142 -148.4 53.7203 550.126 -4.32903 -168.089 4.23859 -965.461 ENERGY: 2549800 6337.6406 12233.5759 5008.2131 246.8240 -113136.0594 1083.8199 2.3883 0.0000 35230.8422 -52992.7554 308.6707 -88223.5975 -52801.9646 308.9156 -12430.7822 -329.6133 456306.6869 -8.0227 -12.4836 SMD 2549900 -17.5325 -6.24898 -20.4972 0 -0 130.675 PRESSURE: 2549900 -12240.1 55.5139 -360.766 55.5139 -11294.6 -142.338 -378.245 -151.244 -12086.6 GPRESSURE: 2549900 511.657 -33.4059 -11.4709 -73.0359 891.834 -166.572 -115.331 -325.807 -143.837 PRESSAVG: 2549900 311.437 0.803931 -197.47 0.803931 642.579 -123.224 -215.803 -129.071 -961.954 GPRESSAVG: 2549900 320.148 3.83539 -192.884 -1.55576 649.277 -132.825 -204.502 -133.132 -957.126 ENERGY: 2549900 6362.7779 12292.8911 5050.4653 236.6729 -113512.0395 1416.3780 1.7248 0.0000 35159.8306 -52991.2990 308.0486 -88151.1296 -52816.0800 308.6149 -11873.7557 419.8846 455683.7678 -2.6459 4.0998 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2550000 -16.9764 -5.92428 -19.8603 0 0 -90.9159 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2550000 -11833.1 330.545 86.801 330.545 -11970.9 -204.545 72.2801 -216.963 -12745.9 GPRESSURE: 2550000 362.187 169.897 213.761 188.639 101.106 36.9295 -55.8102 -148.044 -1035.9 PRESSAVG: 2550000 391.604 99.3041 -182.224 99.3041 514.814 -58.3961 -198.956 -71.4699 -900.794 GPRESSAVG: 2550000 377.067 88.586 -191.241 97.9514 514.627 -40.4323 -209.624 -69.6308 -915.035 TIMING: 2550000 CPU: 29604, 0.022878/step Wall: 29604, 0.022878/step, 29.9257 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2550000 6338.8009 12372.1920 5012.5932 244.5014 -113207.1190 1115.7868 2.0057 0.0000 35144.9531 -52976.2859 307.9182 -88121.2390 -52800.0175 309.3320 -12183.2833 -190.8693 455885.5400 1.8745 -7.7805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2550000 WRITING COORDINATES TO DCD FILE AT STEP 2550000 WRITING COORDINATES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART VELOCITIES SMD 2550100 -16.9784 -6.09861 -19.6908 0 0 -150.155 PRESSURE: 2550100 -11216.6 381.915 -505.236 381.915 -11343.4 -157.498 -525.581 -169.624 -13003.4 GPRESSURE: 2550100 760.267 259.791 -342.382 159.282 558.419 -183.429 -389.776 -91.0415 -1045.82 PRESSAVG: 2550100 526.772 48.4944 -181.258 48.4944 547.788 -180.987 -199.36 -191.803 -1000.84 GPRESSAVG: 2550100 529.208 48.8819 -171.337 50.9026 547.609 -196.565 -202.455 -195.055 -992.829 ENERGY: 2550100 6345.1468 12201.3026 5027.5191 255.4379 -113014.2419 1067.5897 2.5509 0.0000 35127.4243 -52987.2706 307.7646 -88114.6949 -52806.4479 309.1556 -11854.4590 90.9570 455632.9040 24.5724 27.9959 SMD 2550200 -16.8718 -5.92004 -19.3928 0 0 -254.03 PRESSURE: 2550200 -11325.2 241.466 -679.563 241.466 -11460.8 -103.149 -702.264 -115.319 -12864.3 GPRESSURE: 2550200 630.6 145.892 -448.731 118.446 495.521 -78.2366 -417.173 -1.33743 -1159.07 PRESSAVG: 2550200 457.059 103.786 -117.298 103.786 540.659 -184.866 -137.608 -197.051 -988.217 GPRESSAVG: 2550200 455.522 106.484 -115.175 105.921 543.448 -176.592 -131.183 -191.846 -989.562 ENERGY: 2550200 6397.4573 12172.1755 5022.4728 250.9723 -112778.1891 941.3818 3.0333 0.0000 35022.8277 -52967.8684 306.8482 -87990.6961 -52783.5953 307.9294 -11883.4674 -10.9837 456402.6338 3.1668 3.1361 SMD 2550300 -16.7313 -6.06263 -20.0726 0 0 -18.2021 PRESSURE: 2550300 -11326.7 416.748 -214.516 416.748 -11078 -130.805 -234.313 -137.253 -12990.5 GPRESSURE: 2550300 604.763 204.856 -159.528 167.968 750.647 -158.245 -169.911 -75.3052 -1095.43 PRESSAVG: 2550300 499.84 6.18074 -69.7614 6.18074 486.959 -178.833 -88.3121 -188.009 -1026 GPRESSAVG: 2550300 506.15 10.7181 -74.3084 7.13799 487.5 -177.886 -75.1283 -195.24 -1025.75 ENERGY: 2550300 6330.3095 12160.7524 5042.3895 254.3760 -112918.8303 1054.3403 1.7554 0.0000 35147.9697 -52926.9375 307.9447 -88074.9072 -52743.1863 308.1903 -11798.4009 86.6611 455955.4694 -13.0662 -10.7004 SMD 2550400 -16.508 -5.79031 -20.0742 0 0 -17.9793 PRESSURE: 2550400 -12720.1 265.873 -95.7351 265.873 -12308 -85.9463 -112.524 -89.7493 -13575.4 GPRESSURE: 2550400 -310.748 31.0309 -177.753 72.7059 -15.8386 -85.1325 -119.168 -21.969 -1535.77 PRESSAVG: 2550400 582.735 110.268 -40.3852 110.268 560.888 -64.0107 -61.347 -70.3102 -1147.46 GPRESSAVG: 2550400 588.741 102.751 -44.3864 110.218 562.459 -67.8941 -72.4354 -68.0205 -1143.05 ENERGY: 2550400 6391.5502 12232.8938 5067.7696 244.8877 -112918.0238 776.3569 1.8888 0.0000 35212.5692 -52990.1076 308.5106 -88202.6768 -52802.2815 308.8527 -12867.8325 -620.7846 456086.4254 -1.2801 2.7163 SMD 2550500 -16.2599 -5.92132 -20.2043 0 -0 26.8514 PRESSURE: 2550500 -11637.6 45.8491 60.308 45.8491 -11327.8 -54.4888 41.1132 -69.0509 -12809.6 GPRESSURE: 2550500 646.455 -63.8811 67.2101 8.29591 743.192 -46.4954 16.6008 -54.2543 -982.663 PRESSAVG: 2550500 536.122 13.2113 -9.8073 13.2113 651.266 -49.645 -30.0333 -60.5234 -1152.09 GPRESSAVG: 2550500 531.039 22.3118 -19.8137 11.6217 644.392 -46.3307 -39.3671 -66.5765 -1146.68 ENERGY: 2550500 6343.5361 12142.7104 5041.3777 243.8315 -113012.0297 1184.6612 2.7680 0.0000 35109.8367 -52943.3081 307.6106 -88053.1448 -52762.7177 308.8004 -11924.9902 135.6616 455480.4587 11.7655 9.5827 SMD 2550600 -16.7484 -5.95787 -20.014 0 0 -39.5932 PRESSURE: 2550600 -11408.2 -122.778 -85.6192 -122.778 -11660 82.5495 -96.6858 72.5753 -13153.5 GPRESSURE: 2550600 730.834 -40.6547 51.0164 -162.761 483.597 156.864 22.6234 221.409 -881.547 PRESSAVG: 2550600 531.401 28.4042 32.8597 28.4042 537.295 30.6941 17.7142 18.5001 -1044.9 GPRESSAVG: 2550600 521.24 23.5277 40.0289 34.28 537.636 23.8168 29.5565 41.0241 -1044.39 ENERGY: 2550600 6267.6612 12169.0227 5016.3579 223.9272 -112866.0773 986.2198 2.0575 0.0000 35265.5258 -52935.3052 308.9746 -88200.8310 -52743.8285 308.8574 -12073.8972 110.9612 455886.7651 7.9335 4.8280 SMD 2550700 -16.7556 -6.07755 -20.7958 0 -0 231.647 PRESSURE: 2550700 -11755.6 -61.637 -286.931 -61.637 -11128.9 -296.463 -310.943 -301.776 -12975.9 GPRESSURE: 2550700 597.802 56.0058 -233.082 108.113 904.346 -119.326 -160.665 -134.369 -795.428 PRESSAVG: 2550700 481.779 60.6929 26.4429 60.6929 599.38 80.1295 9.45329 70.1924 -1159.59 GPRESSAVG: 2550700 495.703 59.023 17.8092 62.2746 592.646 89.4555 4.40199 54.8988 -1161.61 ENERGY: 2550700 6329.6341 12178.6184 4977.6411 236.7035 -113137.7349 1133.4089 2.1602 0.0000 35295.6025 -52983.9663 309.2381 -88279.5688 -52796.8765 309.4747 -11953.4881 235.5737 455390.1267 -26.1445 -24.4211 SMD 2550800 -16.7822 -5.89561 -19.8792 0 0 -87.1312 PRESSURE: 2550800 -12212.7 49.4487 -211.442 49.4487 -11777.7 -7.08304 -225.651 -20.9259 -13617.5 GPRESSURE: 2550800 42.6497 114.485 -357.594 232.268 133.3 17.5359 -412.711 5.80204 -1576.72 PRESSAVG: 2550800 494.285 0.18663 -173.215 0.18663 707.584 33.1366 -193.402 24.1726 -1234.62 GPRESSAVG: 2550800 494.061 0.9248 -162.54 5.66824 707.216 26.0551 -192.305 28.7277 -1239.29 ENERGY: 2550800 6399.1064 12173.8971 5006.0661 259.2088 -113011.5757 957.6550 1.5789 0.0000 35238.8619 -52975.2015 308.7410 -88214.0634 -52790.4566 309.1644 -12535.9600 -466.9227 456811.5953 -10.9165 -12.6701 SMD 2550900 -16.8322 -5.95287 -19.9803 0 0 -52.3478 PRESSURE: 2550900 -11310.3 -265.131 -76.8221 -265.131 -11785 264.48 -85.2512 243.811 -13723.1 GPRESSURE: 2550900 838.835 -95.424 137.528 -211.424 286.089 127.999 22.8912 141.003 -1545.97 PRESSAVG: 2550900 493.988 -65.0335 18.0011 -65.0335 549.128 118.95 7.57528 101.224 -1024.64 GPRESSAVG: 2550900 485.144 -62.9607 21.8242 -81.3606 554.204 119.215 8.52175 88.8492 -1030.68 ENERGY: 2550900 6345.1385 12302.8590 5021.3943 233.3150 -113086.4912 939.7651 1.4064 0.0000 35211.8432 -53030.7696 308.5043 -88242.6128 -52842.4520 308.4205 -12272.7831 -140.3500 456152.3152 6.1600 2.8901 SMD 2551000 -16.8564 -5.62911 -19.8292 0 0 -105.176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2551000 -11334.4 -569.834 -135.995 -569.834 -11192.2 357.503 -144.855 334.189 -13270.4 GPRESSURE: 2551000 641.292 -376.858 -54.7354 -440.077 768.599 260.791 -120.716 -27.9076 -1078.26 PRESSAVG: 2551000 544.42 -87.6268 63.298 -87.6268 516.171 -23.9514 53.9089 -44.6428 -1070.66 GPRESSAVG: 2551000 542.868 -84.1819 58.5451 -80.8764 521.192 -22.0795 60.8171 -44.9771 -1062.25 TIMING: 2551000 CPU: 29626.9, 0.0228854/step Wall: 29626.9, 0.0228854/step, 29.9291 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2551000 6377.4238 12259.2972 5057.7895 248.3087 -113175.4768 1063.9578 3.0144 0.0000 35134.4040 -53031.2813 307.8258 -88165.6853 -52846.4985 308.5469 -11932.3318 110.5427 455127.3792 -3.3556 0.6026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2551000 WRITING COORDINATES TO DCD FILE AT STEP 2551000 WRITING COORDINATES TO RESTART FILE AT STEP 2551000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2551000 FINISHED WRITING RESTART VELOCITIES SMD 2551100 -17.1346 -5.69265 -20.2423 0 -0 37.9788 PRESSURE: 2551100 -11223.8 8.51137 -190.268 8.51137 -11108.2 123.462 -202.968 106.492 -12897.2 GPRESSURE: 2551100 825.284 -96.1711 -290.77 -9.27958 1149.92 15.435 -263.725 -153.592 -791.976 PRESSAVG: 2551100 536.852 -115.459 79.576 -115.459 726.842 44.6757 68.7815 22.347 -1249.25 GPRESSAVG: 2551100 540.094 -108.218 84.3762 -122.685 728.055 44.4095 51.1815 19.017 -1249.62 ENERGY: 2551100 6293.2142 12276.1215 5028.8902 250.1388 -113227.5612 1193.8715 3.2068 0.0000 35119.2301 -53062.8881 307.6929 -88182.1182 -52881.9515 308.7693 -11743.0636 394.4086 454540.1973 4.8134 6.1745 SMD 2551200 -17.6483 -5.35522 -20.2416 0 -0 37.3725 PRESSURE: 2551200 -11761.8 -253.484 46.9249 -253.484 -12159.3 -86.9468 30.0821 -91.5544 -13871.2 GPRESSURE: 2551200 297.172 -135.066 131.892 29.5118 347.936 -85.7259 -12.0563 -137.906 -1490.29 PRESSAVG: 2551200 570.6 -93.3494 41.2899 -93.3494 724.115 -15.934 23.6545 -26.3897 -1230.77 GPRESSAVG: 2551200 574.416 -103.019 30.1186 -86.8448 720.237 -20.2154 18.8142 -22.7988 -1224.19 ENERGY: 2551200 6380.9178 12324.5283 5019.6235 229.4080 -113133.6668 883.4569 2.1773 0.0000 35236.3087 -53057.2463 308.7186 -88293.5550 -52869.7833 308.7988 -12597.4459 -281.7266 454707.4716 21.3140 23.4884 LDB: ============= START OF LOAD BALANCING ============== 29639.1 LDB: ============== END OF LOAD BALANCING =============== 29639.1 SMD 2551300 -17.5591 -5.33493 -20.4206 0 -0 99.2258 PRESSURE: 2551300 -11703 -35.4155 46.9671 -35.4155 -11503.7 248.79 37.2052 250.244 -13437.9 GPRESSURE: 2551300 484.9 56.399 107.977 158.484 679.64 12.5578 -100.16 188.158 -1335.92 PRESSAVG: 2551300 625.908 -112.859 4.54968 -112.859 701.892 23.0625 -9.18074 21.1163 -1224.67 GPRESSAVG: 2551300 627.672 -119.712 17.8584 -111.236 705.011 36.5641 -1.60706 23.9172 -1236.84 ENERGY: 2551300 6326.6804 12243.7238 5024.1433 249.2594 -113143.0499 1175.9926 1.3771 0.0000 35011.9973 -53109.8760 306.7533 -88121.8734 -52920.7067 308.7077 -12214.8807 -57.1272 455778.9625 34.3776 31.9477 LDB: ============= START OF LOAD BALANCING ============== 29641.4 LDB: TIME 29641.4 LOAD: AVG 1.51469 MAX 1.55745 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23258 LDB: TIME 29641.4 LOAD: AVG 1.51469 MAX 1.55745 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23258 LDB: ============== END OF LOAD BALANCING =============== 29641.4 SMD 2551400 -17.3538 -6.09189 -20.326 0 -0 66.0031 PRESSURE: 2551400 -11745.2 -265.176 36.9864 -265.176 -11524.8 117.544 31.1799 112.384 -13208 GPRESSURE: 2551400 521.556 -333.036 42.8056 -149.277 539.466 42.1346 -103.872 78.6227 -1059.23 PRESSAVG: 2551400 598.347 -97.7549 -55.4868 -97.7549 508.894 100.142 -64.8353 98.5756 -1206.7 GPRESSAVG: 2551400 594.413 -99.739 -61.7749 -98.5758 505.845 93.4247 -66.6585 106.219 -1207.62 ENERGY: 2551400 6408.1458 12390.4424 5032.6067 263.2573 -113453.6123 1372.2105 1.8806 0.0000 34869.0030 -53116.0661 305.5005 -87985.0691 -52938.9411 308.7590 -12159.3536 0.5970 455632.2326 -33.1522 -35.7879 SMD 2551500 -16.6559 -5.95262 -20.6279 0 -0 170.553 PRESSURE: 2551500 -11720.6 81.6776 28.8945 81.6776 -11840.6 23.2046 26.139 21.8253 -12897.3 GPRESSURE: 2551500 676.232 44.5055 48.2185 108.559 571.147 -95.4032 62.8476 -59.8256 -794.285 PRESSAVG: 2551500 587.908 49.7515 -26.3453 49.7515 524.516 22.4723 -32.5399 17.8848 -1124.99 GPRESSAVG: 2551500 593.289 47.7199 -38.5273 57.5991 520.253 11.8225 -24.5742 21.9726 -1122.74 ENERGY: 2551500 6302.4857 12233.9574 5070.9827 251.5742 -113470.2439 1278.4525 1.5785 0.0000 35285.2642 -53045.9487 309.1475 -88331.2129 -52865.0578 309.3955 -12152.8252 151.0314 456125.8228 -4.1899 -3.0672 SMD 2551600 -16.4162 -5.69855 -20.205 0 -0 23.2664 PRESSURE: 2551600 -11315.4 291.264 -42.6643 291.264 -11595.9 164.149 -36.4689 158.615 -13225.9 GPRESSURE: 2551600 889.395 243.587 -111.801 100.381 418.828 158.932 -183.379 165.095 -949.583 PRESSAVG: 2551600 605.857 -32.421 -29.0486 -32.421 531.658 20.6584 -26.0364 14.6044 -1164.95 GPRESSAVG: 2551600 602.195 -35.1155 -16.019 -41.0297 531.84 39.1357 -33.981 7.58177 -1163.99 ENERGY: 2551600 6310.4868 12249.0162 5014.4068 264.4467 -113335.5355 1255.3318 2.2266 0.0000 35160.9361 -53078.6845 308.0583 -88239.6207 -52894.1690 308.7138 -12045.7492 119.5470 455663.0250 -9.1460 -9.9864 SMD 2551700 -16.6735 -5.18393 -19.7951 0 0 -119.463 PRESSURE: 2551700 -12185.7 -196.812 -14.51 -196.812 -11656.5 -119.021 -8.41025 -124.205 -13567.3 GPRESSURE: 2551700 264.997 -140.65 18.1255 -183.413 553.224 48.3635 311.467 -124.045 -1383.43 PRESSAVG: 2551700 458.803 30.9889 9.44728 30.9889 643.254 21.5385 14.7471 17.1853 -1124.19 GPRESSAVG: 2551700 463.407 49.3114 12.5823 21.9004 644.265 18.5622 18.3277 18.839 -1127.21 ENERGY: 2551700 6458.4108 12225.1162 5048.8674 227.6456 -113286.8813 1092.0323 2.1017 0.0000 35160.9532 -53071.7541 308.0584 -88232.7073 -52885.7906 309.1523 -12469.8246 -188.4030 454970.7185 -7.3784 -6.5124 SMD 2551800 -17.3196 -6.24664 -19.8018 0 0 -117.494 PRESSURE: 2551800 -12051.7 315.064 148.851 315.064 -11519 16.5279 153.13 14.3872 -13199.4 GPRESSURE: 2551800 247.529 360.817 244.715 352.067 516.763 317.802 275.383 97.151 -1496.04 PRESSAVG: 2551800 592.888 -8.92126 26.3276 -8.92126 542.727 -42.7876 31.6307 -45.5512 -1124.03 GPRESSAVG: 2551800 585.616 -16.3859 22.0146 -16.303 553.526 -52.6163 31.2458 -60.1915 -1119.3 ENERGY: 2551800 6468.8034 12303.8340 5021.6443 243.3478 -113513.1392 1231.4423 1.8448 0.0000 35204.1425 -53038.0801 308.4368 -88242.2227 -52862.3941 310.0840 -12256.6902 -243.9155 455395.8053 3.8623 6.6142 SMD 2551900 -17.2535 -7.01132 -20.2968 0 -0 54.1401 PRESSURE: 2551900 -11494.3 -277.795 83.619 -277.795 -11082.4 57.8704 85.8754 54.3349 -12788.8 GPRESSURE: 2551900 617.612 -180.566 -59.2332 171.002 700.02 188.031 202.668 36.4712 -1037.51 PRESSAVG: 2551900 494.281 -107.318 -13.4312 -107.318 652.426 2.9413 -10.9054 -0.854164 -1286.38 GPRESSAVG: 2551900 502.146 -116.258 -24.897 -92.5275 645.443 4.87543 -8.60828 4.52584 -1288.66 ENERGY: 2551900 6338.1615 12288.2221 5008.8976 259.0164 -113274.2774 1330.4776 1.6924 0.0000 35138.8007 -52909.0091 307.8643 -88047.8098 -52731.3684 308.6833 -11788.5061 93.3740 455687.6148 -46.5562 -47.0234 SMD 2552000 -17.0807 -6.7613 -20.8406 0 -0 242.698 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2552000 -11458 -28.7723 74.9312 -28.7723 -11652 -232.333 68.4624 -246.2 -13059.1 GPRESSURE: 2552000 560.58 -23.4563 118.855 16.8491 761.265 -50.6676 15.5121 -351.888 -1345.07 PRESSAVG: 2552000 492.124 -101.963 3.01307 -101.963 645.785 53.8411 0.460709 48.6056 -1165.02 GPRESSAVG: 2552000 495.354 -79.2803 15.6289 -106.689 652.912 49.6443 -4.50346 49.2795 -1171.01 TIMING: 2552000 CPU: 29649.8, 0.0229295/step Wall: 29649.8, 0.0229295/step, 29.9804 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2552000 6209.2035 12371.1452 5016.6314 255.9953 -113288.3444 1104.4942 1.0695 0.0000 35365.4549 -52964.3504 309.8501 -88329.8052 -52774.9544 310.5241 -12056.3784 -7.7404 455798.8242 -9.0354 -7.5818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2552000 WRITING COORDINATES TO DCD FILE AT STEP 2552000 WRITING COORDINATES TO RESTART FILE AT STEP 2552000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2552000 FINISHED WRITING RESTART VELOCITIES SMD 2552100 -17.1034 -6.1968 -20.5252 0 -0 132.79 PRESSURE: 2552100 -11546.8 -120.902 -100.809 -120.902 -12765.5 36.51 -115.758 25.7528 -13484.4 GPRESSURE: 2552100 570.298 -17.7332 11.7935 -96.154 170.225 -29.5614 -90.7123 -282.648 -1572.22 PRESSAVG: 2552100 639.892 -111.691 -50.3642 -111.691 612.835 -11.8928 -60.4049 -24.5726 -1196.15 GPRESSAVG: 2552100 630.097 -126.817 -39.7276 -105.523 610.824 -4.85701 -52.7376 -21.3498 -1186.82 ENERGY: 2552100 6354.2923 12255.3147 5008.1089 250.6291 -113059.1052 920.6822 0.9162 0.0000 35235.0433 -53034.1185 308.7075 -88269.1619 -52844.4632 308.8692 -12598.8730 -277.2333 455505.9197 18.8587 18.0342 SMD 2552200 -16.8851 -5.74722 -20.3183 0 -0 60.5535 PRESSURE: 2552200 -11096.9 -42.5553 -39.9514 -42.5553 -11705.7 -283.89 -50.5068 -281.858 -13256.3 GPRESSURE: 2552200 1038.8 -100.553 77.7738 -36.2099 937.463 -181.661 37.9152 -399.794 -1200.94 PRESSAVG: 2552200 546.573 -63.3738 15.4613 -63.3738 641.534 21.4242 0.716058 14.9265 -1122.41 GPRESSAVG: 2552200 545.181 -56.5122 6.28649 -67.9716 634.585 19.2582 -8.18268 16.6763 -1129.75 ENERGY: 2552200 6349.0043 12295.2923 4980.7054 245.5699 -113162.1386 1024.9051 0.7718 0.0000 35344.9772 -52920.9125 309.6707 -88265.8898 -52735.5875 308.6147 -12019.6379 258.4416 455276.6715 21.8995 16.6730 SMD 2552300 -17.1176 -5.9009 -19.7084 0 0 -151.675 PRESSURE: 2552300 -11401.4 -19.6492 -101.687 -19.6492 -12158.9 -82.4953 -103.856 -69.1042 -13480.8 GPRESSURE: 2552300 645.214 44.4785 -62.8752 82.5269 524.908 108.289 -78.7529 -98.9466 -1185.43 PRESSAVG: 2552300 667.159 16.9647 -109.02 16.9647 463.701 -13.2212 -113.821 -7.04767 -1082.68 GPRESSAVG: 2552300 666.698 7.88577 -110.077 28.9839 459.974 -15.3766 -108.867 2.42773 -1079 ENERGY: 2552300 6400.7797 12177.4848 5046.9021 249.3891 -113506.2196 1379.9822 0.8867 0.0000 35238.5836 -53012.2114 308.7386 -88250.7950 -52826.7679 309.2261 -12347.0223 -5.1039 455142.0462 16.0585 15.8920 SMD 2552400 -16.7778 -6.50929 -19.4095 0 0 -255.848 PRESSURE: 2552400 -11226.1 8.36569 -117.234 8.36569 -11515.5 354.548 -117.031 347.431 -12753.5 GPRESSURE: 2552400 268.998 -0.54521 -79.5057 -60.7342 751.485 166.829 -92.8878 -81.6852 -919.938 PRESSAVG: 2552400 430.187 -98.7332 6.29939 -98.7332 463.853 61.6842 5.43241 66.3058 -1008.25 GPRESSAVG: 2552400 430.317 -91.5171 5.79309 -97.2329 463.016 74.3523 -1.46942 53.704 -1004.49 ENERGY: 2552400 6389.7535 12300.5693 5048.2790 262.4289 -113441.2965 1373.2652 0.6608 0.0000 35084.2022 -52982.1376 307.3860 -88066.3398 -52801.1541 309.2643 -11831.6925 33.5148 456007.4370 -38.0711 -37.0538 SMD 2552500 -16.6022 -6.77308 -19.8945 0 0 -87.7235 PRESSURE: 2552500 -11188.8 -365.643 41.8319 -365.643 -11567.1 219.592 42.8874 208.484 -12672.9 GPRESSURE: 2552500 661.084 -264.054 -6.8326 -250.126 697.757 65.1291 102.66 -72.7442 -699.875 PRESSAVG: 2552500 563.022 13.4319 33.4326 13.4319 506.116 76.0517 33.9353 70.9316 -983.826 GPRESSAVG: 2552500 568.952 10.8947 30.3289 18.2291 510.085 53.9637 36.0951 81.7596 -982.664 ENERGY: 2552500 6296.0896 12152.5909 5039.0147 255.5893 -113385.9066 1342.2447 0.7518 0.0000 35254.4750 -53045.1507 308.8778 -88299.6257 -52861.6568 308.7959 -11809.5972 219.6555 455415.6397 28.4377 32.1243 SMD 2552600 -16.5856 -6.65919 -20.929 0 -0 271.302 PRESSURE: 2552600 -11739.4 -342.899 -322.13 -342.899 -12054 -86.0964 -325.715 -80.6339 -13896.4 GPRESSURE: 2552600 463.838 83.9768 -185.474 35.277 282.048 -68.3654 -228.765 21.7223 -1528.19 PRESSAVG: 2552600 652.286 -11.1286 -118.392 -11.1286 474.325 15.7924 -119.032 11.5038 -1077.01 GPRESSAVG: 2552600 656.387 -15.8792 -110.188 -18.5967 474.14 27.0617 -122.751 3.96143 -1078.11 ENERGY: 2552600 6406.9058 12252.6996 5053.2948 252.8357 -113344.5693 1164.5222 1.2106 0.0000 35139.4336 -53073.6671 307.8699 -88213.1006 -52886.2726 309.3425 -12563.2961 -260.7672 455525.0251 16.5321 17.4707 SMD 2552700 -16.9945 -6.54179 -21.0653 0 -0 318.315 PRESSURE: 2552700 -11935.3 -264.079 474.843 -264.079 -11307.2 -19.6974 465.065 -7.99832 -12970.1 GPRESSURE: 2552700 240.994 198.085 214.04 149.63 976.824 33.4825 301.935 -34.3839 -923.344 PRESSAVG: 2552700 568.768 28.1564 -62.8138 28.1564 554.426 -26.3857 -71.9576 -18.2184 -1082.86 GPRESSAVG: 2552700 564.76 28.1934 -63.6384 25.2298 553.526 -21.4547 -64.6456 -21.8043 -1082.21 ENERGY: 2552700 6328.4150 12210.3934 5002.6540 255.8815 -113418.1369 1298.9982 1.1619 0.0000 35313.3589 -53007.2739 309.3937 -88320.6328 -52823.1521 309.6044 -12070.8651 98.1578 455663.6540 13.4445 12.0236 SMD 2552800 -17.3258 -6.54658 -20.19 0 -0 13.8816 PRESSURE: 2552800 -11519.5 43.1531 268.47 43.1531 -11799.6 -60.9808 269.557 -53.3119 -13733.8 GPRESSURE: 2552800 675.948 -93.4762 197.683 158.677 622.843 63.5695 220.755 -94.0002 -1262.52 PRESSAVG: 2552800 617.238 14.3627 -87.7733 14.3627 561.403 32.7462 -95.0885 39.7396 -1216.19 GPRESSAVG: 2552800 614.364 4.43701 -105.979 11.797 556.515 29.5688 -86.1787 39.5203 -1218.99 ENERGY: 2552800 6286.7665 12164.2637 5050.6997 246.4577 -113005.2235 1046.6270 1.0790 0.0000 35151.8683 -53057.4616 307.9788 -88209.3298 -52872.4173 308.9781 -12350.9867 12.0901 456323.2807 -12.5154 -16.0379 SMD 2552900 -17.382 -6.55573 -19.7126 0 0 -152.286 PRESSURE: 2552900 -12026.2 12.8059 87.4281 12.8059 -11837.3 -227.689 86.3975 -214.292 -13903.4 GPRESSURE: 2552900 440.382 5.44075 4.06028 -111.487 429.678 -259.515 -33.1124 -269.888 -1579.79 PRESSAVG: 2552900 583.692 46.6634 60.4683 46.6634 492.224 24.2236 63.5686 32.3154 -1093.66 GPRESSAVG: 2552900 590.321 55.9229 73.3443 39.3101 496.973 29.9681 56.5957 35.2764 -1090.42 ENERGY: 2552900 6468.9170 12251.4986 5014.5811 256.1733 -113614.0557 1261.7973 1.9407 0.0000 35339.0879 -53020.0599 309.6191 -88359.1478 -52835.4896 309.1183 -12588.9472 -236.5779 456122.4394 -5.9159 -1.0429 SMD 2553000 -17.2222 -6.51634 -20.2669 0 -0 39.9011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2553000 -11235.5 140.456 -274.251 140.456 -11616 56.9007 -286.783 74.8227 -12996.3 GPRESSURE: 2553000 939.684 -40.7355 -80.8557 -32.4856 447.069 56.2322 -238.298 -103.988 -1287.14 PRESSAVG: 2553000 605.844 -21.4036 -110.044 -21.4036 543.15 58.7281 -119.392 75.1002 -1109.57 GPRESSAVG: 2553000 602.203 -18.9458 -110.626 -11.2994 541.341 50.991 -123.29 71.3974 -1117.86 TIMING: 2553000 CPU: 29672.7, 0.0228632/step Wall: 29672.7, 0.0228632/step, 29.8873 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2553000 6405.3322 12214.9861 5009.7727 221.9434 -113217.2321 1040.7093 2.2750 0.0000 35257.9734 -53064.2401 308.9084 -88322.2135 -52883.5700 309.4707 -11949.2789 33.2054 455886.0348 13.1410 8.5630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2553000 WRITING COORDINATES TO DCD FILE AT STEP 2553000 WRITING COORDINATES TO RESTART FILE AT STEP 2553000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2553000 FINISHED WRITING RESTART VELOCITIES SMD 2553100 -16.862 -6.46494 -20.2292 0 -0 26.4855 PRESSURE: 2553100 -12219.5 377.136 -22.457 377.136 -10848.4 87.527 -33.8523 110.323 -12669.2 GPRESSURE: 2553100 279.077 153.376 -26.0022 139.838 971.495 69.8992 -1.96758 186.467 -953.401 PRESSAVG: 2553100 551.905 -49.9204 -17.6404 -49.9204 548.609 79.933 -32.2567 99.5328 -1047.76 GPRESSAVG: 2553100 544.826 -54.4501 -5.8951 -60.6092 549.561 77.1402 -34.8448 105.063 -1040.58 ENERGY: 2553100 6325.2287 12191.0240 5051.3995 246.7576 -113134.4849 1211.5911 2.5554 0.0000 35140.1444 -52965.7841 307.8761 -88105.9285 -52781.1641 308.8358 -11912.3450 99.0573 455524.1905 17.5838 17.9349 SMD 2553200 -16.6198 -7.11746 -20.0442 0 0 -38.1451 PRESSURE: 2553200 -12300.2 161.093 149.482 161.093 -11409 -22.173 147.841 -5.2751 -12664.3 GPRESSURE: 2553200 56.2341 61.0163 -51.6509 168.155 137.079 -11.4448 52.6618 146.673 -1011.84 PRESSAVG: 2553200 540.035 0.107477 -54.2763 0.107477 610.683 61.0694 -63.4695 81.9384 -1175.7 GPRESSAVG: 2553200 553.407 -5.4768 -73.3073 13.3405 601.553 63.0613 -58.1168 87.5229 -1173.71 ENERGY: 2553200 6383.9458 12259.7531 5071.1341 252.8694 -112815.4570 865.7522 1.1372 0.0000 35058.5792 -52922.2859 307.1615 -87980.8651 -52729.9056 308.9598 -12124.4783 -272.8411 455977.3557 -8.3262 -6.2509 SMD 2553300 -16.6548 -6.66915 -19.6892 0 0 -161.829 PRESSURE: 2553300 -12051.8 -41.0631 353.878 -41.0631 -11374.3 -215.434 347.867 -203.49 -13165.2 GPRESSURE: 2553300 415.56 -155.898 321.865 -166.942 579.36 64.38 245.239 -48.2878 -1182.4 PRESSAVG: 2553300 561.95 -83.6659 10.8056 -83.6659 512.429 56.628 5.44972 71.2243 -1059.4 GPRESSAVG: 2553300 551.117 -78.2188 18.1293 -101.256 526.939 50.5767 5.49406 67.1243 -1058.32 ENERGY: 2553300 6376.8405 12246.2424 5051.2411 276.3206 -113194.3355 875.7584 2.2197 0.0000 35359.4599 -53006.2529 309.7976 -88365.7129 -52821.6704 309.0373 -12197.1076 -62.4945 454972.0573 4.9918 6.5778 SMD 2553400 -16.8198 -6.28055 -20.125 0 0 -10.7551 PRESSURE: 2553400 -12609.9 -21.8125 342.111 -21.8125 -11598 23.2814 331.743 26.6633 -13479.3 GPRESSURE: 2553400 -21.5937 -121.005 215.556 115.665 832.625 114.586 222.843 39.9608 -1341.51 PRESSAVG: 2553400 516.211 -112.67 66.6422 -112.67 524.373 -53.7525 57.8009 -47.3191 -1119.05 GPRESSAVG: 2553400 515.004 -110.299 63.6913 -96.7169 533.54 -38.2795 56.7978 -41.4894 -1123.94 ENERGY: 2553400 6472.0886 12183.6155 5030.9041 256.3961 -113429.2414 1190.7274 1.4077 0.0000 35250.1349 -53043.9672 308.8398 -88294.1020 -52858.7096 309.2232 -12562.3971 -176.8246 454848.1526 -26.1541 -25.1324 SMD 2553500 -16.8712 -6.43706 -20.1048 0 0 -18.1218 PRESSURE: 2553500 -11777.8 -239.39 84.229 -239.39 -11808.8 -131.048 72.1662 -128.611 -12746.3 GPRESSURE: 2553500 777.972 -340.127 37.0644 -132.769 868.186 -126.496 198.546 7.80735 -509.11 PRESSAVG: 2553500 528.285 -112.171 43.9031 -112.171 605.251 72.091 30.7957 73.264 -1141.34 GPRESSAVG: 2553500 537.873 -109.65 39.5605 -103.365 591.812 73.2963 41.1931 57.4004 -1143.05 ENERGY: 2553500 6340.4243 12207.3365 5016.6117 262.9090 -113506.1386 1103.8583 2.9706 0.0000 35400.5543 -53171.4737 310.1576 -88572.0280 -52986.0323 309.4178 -12110.9645 379.0158 453651.6248 -2.6003 -4.4555 SMD 2553600 -16.691 -6.51799 -20.1497 0 0 -2.87875 PRESSURE: 2553600 -12556.1 -244.133 138.892 -244.133 -12689.8 -215.594 135.13 -207.311 -13674.3 GPRESSURE: 2553600 -122.843 -161.694 44.0398 -287.119 -214.642 -109.659 96.9335 -136.263 -1447.03 PRESSAVG: 2553600 473.635 -41.692 79.4015 -41.692 570.739 -63.4803 74.3647 -56.8668 -1031.75 GPRESSAVG: 2553600 481.426 -42.0255 89.0367 -55.2409 569.554 -77.267 59.3957 -52.9708 -1038.09 ENERGY: 2553600 6463.8211 12092.7438 4959.5205 257.9502 -113222.6754 835.9873 1.3806 0.0000 35415.4162 -53195.8556 310.2879 -88611.2718 -53004.4384 309.3928 -12973.3955 -594.8379 454820.8488 4.2093 4.2964 SMD 2553700 -16.1247 -6.50083 -20.2634 0 -0 36.2653 PRESSURE: 2553700 -11950.5 -159.042 -84.6739 -159.042 -11620.4 45.5704 -88.1518 53.2911 -13514.3 GPRESSURE: 2553700 556.269 -127.039 6.2233 -166.288 745.571 -147.817 -114.027 -48.8946 -1343.81 PRESSAVG: 2553700 600.921 46.9444 8.2696 46.9444 682.02 -73.0464 5.55558 -65.9346 -1176.2 GPRESSAVG: 2553700 588.743 52.98 13.8416 27.2292 684.448 -69.9321 8.11843 -56.9933 -1166.53 ENERGY: 2553700 6454.3666 12059.6863 4997.7587 244.7321 -113419.3232 1085.2782 0.4513 0.0000 35436.3019 -53140.7480 310.4708 -88577.0499 -52951.8481 309.1336 -12361.7426 -13.9913 453537.6833 35.5805 35.5532 SMD 2553800 -16.1328 -6.38907 -19.6686 0 0 -170.701 PRESSURE: 2553800 -11641.8 -47.3731 -446.019 -47.3731 -11846.4 395.843 -446.138 401.412 -12937.6 GPRESSURE: 2553800 771.157 106.214 14.6693 3.38174 464.942 205.311 -255.345 62.6383 -1020.28 PRESSAVG: 2553800 635.771 58.8857 -33.7675 58.8857 539.866 8.11429 -37.0761 16.4507 -1160.43 GPRESSAVG: 2553800 637.434 42.9434 -30.4962 82.493 544.476 10.1296 -22.0447 14.5795 -1157.94 ENERGY: 2553800 6402.6161 12188.6240 5017.4425 252.8039 -113296.5857 1093.7817 0.3869 0.0000 35147.4919 -53193.4386 307.9405 -88340.9305 -53002.7748 308.9869 -12141.8994 71.9393 454245.2696 5.0675 7.9885 SMD 2553900 -16.6806 -6.79419 -20.0264 0 0 -46.7765 PRESSURE: 2553900 -11987.5 94.7693 -266.808 94.7693 -11808.1 459.44 -267.422 458.922 -13597 GPRESSURE: 2553900 353.995 -149.416 -30.0232 -51.3286 384.496 91.3686 -53.5171 293.168 -1453.54 PRESSAVG: 2553900 585.685 -51.5645 17.3487 -51.5645 494.218 167.779 14.9526 170.345 -1133.22 GPRESSAVG: 2553900 585.854 -42.2396 3.99981 -65.9468 493.935 168.746 -1.21263 172.568 -1129.22 ENERGY: 2553900 6410.9086 12217.4537 5004.4510 229.1585 -113558.4664 1224.2422 0.3355 0.0000 35291.2759 -53180.6409 309.2002 -88471.9169 -52989.2233 308.6324 -12464.2120 -238.3498 455373.4063 -17.7728 -16.4782 SMD 2554000 -16.5994 -6.86299 -20.114 0 0 -16.6712 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2554000 -11412.3 240.31 259.526 240.31 -11559.7 567.743 258.821 566.466 -13690.4 GPRESSURE: 2554000 895.378 110.621 160.248 241.779 811.204 78.8434 351.343 313.738 -1090.78 PRESSAVG: 2554000 557.97 63.3675 -74.1996 63.3675 609.275 86.124 -76.5024 85.6343 -1122.32 GPRESSAVG: 2554000 558.919 53.8858 -68.0172 65.7129 602.255 84.5439 -73.1056 86.6233 -1125.71 TIMING: 2554000 CPU: 29695.7, 0.0230289/step Wall: 29695.7, 0.0230289/step, 30.0975 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2554000 6473.1983 12147.4989 4983.6460 247.1583 -113622.0251 1332.2550 0.1216 0.0000 35239.9897 -53198.1572 308.7509 -88438.1469 -53018.1698 308.9209 -12220.8010 205.2685 455186.7775 14.9743 11.8211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2554000 WRITING COORDINATES TO DCD FILE AT STEP 2554000 WRITING COORDINATES TO RESTART FILE AT STEP 2554000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2554000 FINISHED WRITING RESTART VELOCITIES SMD 2554100 -16.5119 -6.87911 -20.4742 0 -0 108.103 PRESSURE: 2554100 -12197.2 11.6745 123.241 11.6745 -12511.5 247.244 120.756 238.972 -14229.4 GPRESSURE: 2554100 133.372 61.8623 13.134 18.2719 121.558 68.9482 -1.54075 170.029 -1744.68 PRESSAVG: 2554100 586.452 60.8842 9.97256 60.8842 462.142 98.909 6.61403 93.3723 -1147.42 GPRESSAVG: 2554100 584.16 66.6181 9.97821 67.1102 472.708 98.4455 4.69336 85.452 -1149.68 ENERGY: 2554100 6459.9939 12125.7316 5002.2282 243.3792 -113470.8814 1142.0578 0.7977 0.0000 35216.7218 -53279.9711 308.5470 -88496.6929 -53096.5255 309.1299 -12979.3668 -496.5840 455468.5272 -32.9438 -30.9377 SMD 2554200 -16.258 -6.9773 -20.2029 0 -0 13.5054 PRESSURE: 2554200 -11667.9 190.538 374.719 190.538 -11336.8 -195.646 380.892 -204.242 -12768 GPRESSURE: 2554200 929.585 76.102 116.546 32.0542 986.515 -28.65 -61.7091 -4.9224 -463.591 PRESSAVG: 2554200 551.169 105.811 23.0007 105.811 519.76 112.941 22.7423 108.034 -1050.23 GPRESSAVG: 2554200 552.909 110.189 16.9311 105.335 510.141 101.13 23.1096 117.112 -1048.36 ENERGY: 2554200 6371.2146 12135.9525 5029.4266 249.5503 -113722.8780 1337.3154 1.1487 0.0000 35379.4461 -53218.8239 309.9727 -88598.2700 -53032.0345 308.9610 -11924.2302 484.1694 454482.0079 6.8981 4.8962 SMD 2554300 -16.1209 -6.73988 -19.9504 0 0 -74.5652 PRESSURE: 2554300 -11483.9 417.557 12.6845 417.557 -11800.6 164.498 13.8687 145.769 -13432.2 GPRESSURE: 2554300 743.495 -26.5153 52.9852 -4.39099 541.255 57.8873 111.948 344.821 -1139.92 PRESSAVG: 2554300 600.463 87.6806 5.15969 87.6806 477.749 3.65367 12.3846 -10.6053 -1130.08 GPRESSAVG: 2554300 602.123 85.6527 0.728915 87.3583 477.051 18.2911 27.9266 -17.6174 -1136.93 ENERGY: 2554300 6448.2650 12207.4926 4972.2267 247.2355 -113434.9788 1170.6774 1.3969 0.0000 35169.7771 -53217.9075 308.1357 -88387.6846 -53033.9310 309.4200 -12238.8979 48.2770 453578.0967 -17.2908 -19.2529 SMD 2554400 -16.4119 -6.89737 -20.1103 0 0 -19.3432 PRESSURE: 2554400 -11768.7 -253.36 -410.431 -253.36 -11913.4 408.823 -407.738 406.052 -13474.5 GPRESSURE: 2554400 438.853 -219.543 -310.476 -287.767 408.777 175.326 -255.879 187.264 -1416.38 PRESSAVG: 2554400 671.756 26.3064 -19.8631 26.3064 529.824 78.1055 -21.0079 68.2483 -1178.01 GPRESSAVG: 2554400 670.349 34.3031 -10.286 21.9486 529.952 80.6464 -22.2585 69.2747 -1171.93 ENERGY: 2554400 6431.4144 12213.7529 4967.6460 256.2393 -113522.5318 1078.2861 0.9267 0.0000 35317.5597 -53256.7068 309.4305 -88574.2664 -53067.6518 308.9765 -12385.5062 -189.5833 454433.9668 7.8562 9.4555 SMD 2554500 -16.5861 -6.45718 -20.474 0 -0 106.65 PRESSURE: 2554500 -11295.5 300.925 56.8123 300.925 -11928.8 320.523 50.3805 312.76 -13213 GPRESSURE: 2554500 500.821 190.6 41.2736 161.757 325.81 51.4513 -95.7316 210.204 -1229.19 PRESSAVG: 2554500 657.382 54.1792 -7.49031 54.1792 587.558 81.512 -9.60364 75.5191 -1097.56 GPRESSAVG: 2554500 656.226 56.8064 -10.8588 55.2478 591.268 67.7448 -14.6819 75.1068 -1096.71 ENERGY: 2554500 6372.5441 12111.1249 5054.0405 233.0147 -113407.1625 1103.1633 0.3210 0.0000 35270.3317 -53262.6224 309.0167 -88532.9541 -53069.3305 308.3968 -12145.7576 -134.1864 455127.4243 49.1259 50.2603 SMD 2554600 -16.4792 -6.05461 -20.7902 0 -0 216.143 PRESSURE: 2554600 -11654.3 65.2672 -56.146 65.2672 -11542.7 253.192 -72.1347 237.175 -12937.7 GPRESSURE: 2554600 743.785 -8.47444 -146.961 40.6821 847.729 17.3193 -194.314 74.241 -728.374 PRESSAVG: 2554600 543.975 88.7157 -29.3468 88.7157 520.139 14.8696 -41.4863 3.6878 -1099.24 GPRESSAVG: 2554600 554.317 83.4818 -18.4108 93.4135 516.102 13.1198 -52.1926 8.3037 -1101.06 ENERGY: 2554600 6402.1261 12397.9579 5064.4278 240.0005 -113712.4791 1314.2474 0.9873 0.0000 35073.9446 -53218.7875 307.2961 -88292.7321 -53039.1360 309.0320 -12044.9242 287.7134 454215.3992 -11.7102 -10.2149 SMD 2554700 -16.2921 -6.39911 -20.2007 0 -0 11.0168 PRESSURE: 2554700 -11622.1 176.086 19.976 176.086 -11934.1 13.5359 7.81945 2.39591 -12849.8 GPRESSURE: 2554700 603.761 55.2723 -78.0092 142.689 428.092 -164.896 -129.281 -193.394 -860.665 PRESSAVG: 2554700 700.187 27.4756 97.5149 27.4756 559.869 39.5879 83.5735 27.6208 -1200.87 GPRESSAVG: 2554700 697.008 35.2444 80.9032 33.9957 560.299 53.0798 78.384 20.5776 -1203.88 ENERGY: 2554700 6454.6945 12280.2707 5053.3143 259.2062 -113374.7127 1052.3431 1.1461 0.0000 35157.5659 -53116.1718 308.0287 -88273.7377 -52929.1318 308.9700 -12135.3233 57.0626 454574.0839 19.7293 17.8099 SMD 2554800 -16.5058 -6.95671 -19.9312 0 0 -82.963 PRESSURE: 2554800 -12063.3 54.9242 109.587 54.9242 -11757.1 115.841 91.2761 106.798 -13873.2 GPRESSURE: 2554800 117.479 32.4971 -129.137 -160.76 421.123 -205.605 -90.4802 -134.289 -1852.36 PRESSAVG: 2554800 662.11 59.5041 -13.5902 59.5041 536.542 -39.1448 -27.8316 -47.5265 -1276.39 GPRESSAVG: 2554800 657.999 55.0991 -8.13132 51.7912 531.595 -48.9847 -28.5572 -46.2853 -1271.19 ENERGY: 2554800 6502.1524 12233.6598 5074.5021 242.3455 -113161.0429 837.6480 1.5288 0.0000 35177.3130 -53091.8933 308.2017 -88269.2063 -52902.5913 309.5211 -12564.5373 -437.9191 455848.4215 -25.9138 -27.1976 SMD 2554900 -16.5612 -6.86354 -20.0185 0 0 -52.967 PRESSURE: 2554900 -11190.1 -207.962 80.9332 -207.962 -11252 -142.209 66.3109 -159.347 -13611.2 GPRESSURE: 2554900 882.24 -81.8011 -1.84994 -122.261 1083.48 -121.772 -174.182 -188.673 -1124.56 PRESSAVG: 2554900 734.065 69.3448 -41.386 69.3448 549.868 -112.032 -60.408 -127.011 -1250.77 GPRESSAVG: 2554900 734.683 63.6313 -39.0801 75.9352 556.711 -104.953 -58.4424 -122.391 -1252.33 ENERGY: 2554900 6428.6095 12262.2849 5007.0906 250.7632 -113684.6763 1389.3861 2.1916 0.0000 35209.2598 -53135.0906 308.4816 -88344.3504 -52941.0595 309.5196 -12017.7547 280.3865 454184.1426 11.0553 13.0213 SMD 2555000 -16.6317 -6.52903 -20.287 0 -0 39.9378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2555000 -11446.1 -151.706 -30.9149 -151.706 -11643.2 313.083 -33.7854 286.163 -13007.5 GPRESSURE: 2555000 794.724 25.3102 -169.175 -2.34014 790.171 97.1844 -137.687 176.658 -1031.62 PRESSAVG: 2555000 597.113 65.8124 -97.3229 65.8124 565.347 31.3721 -105.582 11.9313 -1241.66 GPRESSAVG: 2555000 601.414 77.4817 -100.911 61.8523 571.157 31.0915 -94.0503 11.1862 -1242.14 TIMING: 2555000 CPU: 29718.6, 0.0229105/step Wall: 29718.6, 0.0229105/step, 29.9364 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2555000 6350.6187 12267.8731 4945.9272 242.6931 -113419.1159 1234.5085 1.8842 0.0000 35208.6945 -53166.9167 308.4767 -88375.6112 -52975.8683 308.8850 -12032.2629 184.4243 454945.4045 -26.3991 -23.1906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2555000 WRITING COORDINATES TO DCD FILE AT STEP 2555000 WRITING COORDINATES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART VELOCITIES SMD 2555100 -16.8444 -6.85516 -20.6377 0 -0 161.425 PRESSURE: 2555100 -11846.8 24.1103 -287.341 24.1103 -11903.1 -319.182 -293.178 -338.654 -13390.4 GPRESSURE: 2555100 355.847 -65.1727 -231.069 -58.3419 602.936 92.4799 -257.025 -250.009 -1288.66 PRESSAVG: 2555100 622.102 -7.6666 72.4577 -7.6666 553.103 -90.5831 67.6193 -116.233 -1056.87 GPRESSAVG: 2555100 611.374 -23.7449 64.4083 -9.60708 545.419 -90.7388 61.9758 -122.761 -1057.81 ENERGY: 2555100 6342.5461 12196.0869 4978.0330 248.6562 -113476.3983 1193.6902 1.1758 0.0000 35281.7026 -53234.5075 309.1163 -88516.2102 -53043.0955 308.3623 -12380.1058 -109.9606 455037.0985 39.4464 32.9953 SMD 2555200 -17.0266 -6.66991 -20.4231 0 -0 86.5333 PRESSURE: 2555200 -11744.8 393.171 -610.872 393.171 -11564.4 -253.14 -609.856 -269.144 -13153.6 GPRESSURE: 2555200 588.022 172.794 -341.684 84.7711 670.721 -76.278 -391.413 -123.232 -1174.14 PRESSAVG: 2555200 593.083 5.83441 57.5748 5.83441 541.403 -132.04 52.8129 -154.534 -1092.5 GPRESSAVG: 2555200 594.863 5.06163 74.8697 3.22588 551.292 -137.712 54.6894 -150.298 -1098.74 ENERGY: 2555200 6380.2667 12271.7518 5027.0029 245.9538 -113579.6777 1316.0544 0.7832 0.0000 35161.1489 -53176.7160 308.0601 -88337.8648 -52987.9446 307.8812 -12154.2602 28.1992 455134.6387 13.9946 15.8063 LDB: ============= START OF LOAD BALANCING ============== 29730.8 LDB: ============== END OF LOAD BALANCING =============== 29730.8 SMD 2555300 -16.5993 -6.90946 -20.1742 0 0 -0.288795 PRESSURE: 2555300 -11716.5 -151.245 65.8029 -151.245 -12086.4 -31.3565 67.2272 -40.4481 -13004.2 GPRESSURE: 2555300 687.47 -63.3469 157.956 -142.693 257.797 -67.387 78.5291 -33.9618 -1114.3 PRESSAVG: 2555300 622.595 53.654 30.7914 53.654 624.057 -19.4541 32.0698 -27.7687 -1139.06 GPRESSAVG: 2555300 623.089 62.2202 18.1223 52.1133 620.498 -17.0942 25.3362 -39.4247 -1126.6 ENERGY: 2555300 6378.9321 12115.5921 5038.6269 249.7789 -113795.7679 1364.8848 0.2368 0.0000 35411.8003 -53235.9160 310.2562 -88647.7164 -53049.9200 308.9458 -12269.0137 -56.3448 454037.4760 35.8645 38.9954 LDB: ============= START OF LOAD BALANCING ============== 29733.1 LDB: TIME 29733.1 LOAD: AVG 1.51317 MAX 1.55237 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23198 LDB: TIME 29733.1 LOAD: AVG 1.51317 MAX 1.55237 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23198 LDB: ============== END OF LOAD BALANCING =============== 29733.1 SMD 2555400 -16.8245 -6.86908 -20.455 0 -0 96.9299 PRESSURE: 2555400 -11804.3 -12.8711 -128.424 -12.8711 -11664.8 -201.792 -126.354 -214.511 -13044.8 GPRESSURE: 2555400 775.598 -15.2636 -18.1849 -56.7405 901.254 -250.216 -154.332 -200.552 -1007.77 PRESSAVG: 2555400 584.096 -50.498 -15.1394 -50.498 546.938 -41.6602 -11.0984 -53.5463 -1113.76 GPRESSAVG: 2555400 582.536 -54.2923 -13.6504 -32.1588 543.333 -39.3714 -12.3662 -37.841 -1119.28 ENERGY: 2555400 6387.3574 12194.5430 5017.4265 248.4505 -113690.6796 1288.7985 0.7739 0.0000 35273.1546 -53280.1753 309.0414 -88553.3299 -53093.5872 308.3639 -12171.3149 223.0276 454611.5415 5.7580 2.1968 SMD 2555500 -16.952 -6.91699 -20.6339 0 -0 158.735 PRESSURE: 2555500 -11652.5 193.385 142.747 193.385 -11361.9 -66.8465 143.503 -84.7461 -12882.2 GPRESSURE: 2555500 717.017 -320.254 -20.1688 65.1734 906.285 -57.371 -23.4822 -136.328 -958.561 PRESSAVG: 2555500 473.935 59.3587 -70.1043 59.3587 692.094 -31.926 -68.6707 -44.2208 -1171.57 GPRESSAVG: 2555500 484.521 61.9012 -69.2315 42.9194 685.3 -37.818 -72.8053 -52.5026 -1173.5 ENERGY: 2555500 6349.3734 12260.2306 5019.9847 232.7510 -113805.6836 1500.3611 1.0097 0.0000 35250.5558 -53191.4172 308.8434 -88441.9730 -53006.4992 309.7696 -11965.5223 221.5805 453955.8864 -1.8464 -1.2266 SMD 2555600 -17.1635 -7.03127 -20.7325 0 -0 192.619 PRESSURE: 2555600 -11273.1 134.141 -202.26 134.141 -11911.3 -354.229 -200.836 -366.669 -13026.9 GPRESSURE: 2555600 688.075 -18.5439 -155.223 181.366 494.637 -87.45 -287.208 -292.316 -1044.16 PRESSAVG: 2555600 570.67 74.3547 -81.4953 74.3547 471.248 -24.5494 -82.3066 -41.643 -1068.8 GPRESSAVG: 2555600 560.312 73.116 -80.3797 78.8604 482.255 -19.416 -69.5469 -37.7745 -1062.12 ENERGY: 2555600 6441.0446 12235.5332 5043.5062 250.5258 -113592.4347 1451.2778 0.6417 0.0000 34980.4589 -53189.4465 306.4770 -88169.9054 -53001.7160 308.5121 -12070.4090 46.1853 455443.8349 -8.9615 -6.5181 SMD 2555700 -17.307 -6.91333 -20.5239 0 -0 119.803 PRESSURE: 2555700 -11699.6 33.0833 -28.0799 33.0833 -11619.9 -635.665 -21.1589 -647.413 -13613.1 GPRESSURE: 2555700 384.823 -59.6371 41.3817 -168.725 472.723 -414.248 -39.2605 -391.912 -1415.24 PRESSAVG: 2555700 697.236 -22.3148 -95.4209 -22.3148 514.628 -18.3254 -90.0354 -29.9057 -1159.52 GPRESSAVG: 2555700 706.262 -16.7283 -93.5502 -20.772 507.204 -21.5739 -92.306 -28.357 -1161.67 ENERGY: 2555700 6339.8254 12199.4726 4971.4175 227.0635 -113575.4509 1254.0515 0.7105 0.0000 35392.8745 -53190.0353 310.0904 -88582.9098 -52995.1758 308.7188 -12310.8659 -185.8968 456263.6681 17.4469 17.2665 SMD 2555800 -17.6993 -7.07286 -20.1941 0 -0 4.88392 PRESSURE: 2555800 -11514.5 -213.271 -331.952 -213.271 -11665 -199.406 -322.512 -213.832 -13297.9 GPRESSURE: 2555800 532.25 -205.219 -135.163 -416.739 572.509 50.3727 -225.806 6.29688 -1420.32 PRESSAVG: 2555800 656.549 53.5251 -128.918 53.5251 507.292 -83.7993 -120.832 -95.8514 -1181.51 GPRESSAVG: 2555800 660.988 45.3989 -132.634 51.0032 506.265 -94.0979 -118.559 -95.4728 -1187.99 ENERGY: 2555800 6415.4921 12237.0371 5031.4079 229.1490 -113492.0755 1358.4949 0.8852 0.0000 35007.1347 -53212.4746 306.7107 -88219.6092 -53024.3123 308.4454 -12159.1187 -105.1877 456106.2915 -5.8905 -6.9133 SMD 2555900 -17.7149 -6.54106 -20.048 0 0 -46.2023 PRESSURE: 2555900 -11694.9 -111.373 -214.094 -111.373 -12324.1 -188.6 -197.003 -202.327 -13671.3 GPRESSURE: 2555900 600.25 -287.038 -276.792 -208.604 136.399 -108.039 -270.723 -61.8469 -1441.76 PRESSAVG: 2555900 643.025 -144.481 22.0725 -144.481 536.312 -105.725 33.2947 -120.436 -1153.94 GPRESSAVG: 2555900 641.994 -149.967 15.6002 -144.418 543.097 -98.578 33.051 -123.793 -1144.14 ENERGY: 2555900 6372.5032 12260.4743 5002.1033 251.2217 -113561.8728 1122.3106 1.5316 0.0000 35309.5473 -53242.1809 309.3603 -88551.7281 -53056.1338 308.8890 -12563.4538 -235.0364 455555.9679 8.4659 13.6519 SMD 2556000 -17.4644 -6.76313 -20.5184 0 -0 116.863 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2556000 -11993 342.828 -79.265 342.828 -11657.6 -342.857 -67.444 -355.749 -13296.1 GPRESSURE: 2556000 746.617 206.143 -37.4238 76.2932 758.154 -116.891 -54.7924 -113.956 -1105.51 PRESSAVG: 2556000 566.689 53.2146 62.4303 53.2146 552.063 -21.0525 81.0384 -35.493 -1136.22 GPRESSAVG: 2556000 568.639 66.1518 67.6213 67.198 552.373 -14.3544 71.2096 -41.4686 -1139.45 TIMING: 2556000 CPU: 29741.5, 0.0229074/step Wall: 29741.5, 0.0229074/step, 29.9259 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2556000 6413.3025 12282.4211 4992.6025 257.7962 -113617.7737 1369.9189 1.2598 0.0000 35164.7837 -53135.6891 308.0920 -88300.4727 -52945.9473 309.3990 -12315.5365 133.0858 455135.6291 -5.8229 -6.1475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2556000 WRITING COORDINATES TO DCD FILE AT STEP 2556000 WRITING COORDINATES TO RESTART FILE AT STEP 2556000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2556000 FINISHED WRITING RESTART VELOCITIES SMD 2556100 -16.982 -6.92388 -20.659 0 -0 165.369 PRESSURE: 2556100 -11981.2 128.741 110.211 128.741 -11419 245.394 116.972 236.227 -13612.6 GPRESSURE: 2556100 396.464 -184.828 216.528 -69.3524 879.661 177.343 185.67 159.293 -1098.21 PRESSAVG: 2556100 594.179 -22.9853 -2.72632 -22.9853 738.056 -14.7886 8.74691 -24.6236 -1260.64 GPRESSAVG: 2556100 593.598 -16.2412 -1.164 -35.2273 728.919 -17.593 16.6768 -21.6157 -1261.56 ENERGY: 2556100 6376.0389 12303.6531 4984.2962 243.1636 -113562.0035 1385.5069 0.7568 0.0000 35151.1769 -53117.4111 307.9728 -88268.5880 -52930.2926 309.0774 -12337.5604 59.3046 456098.9016 23.8657 20.3206 SMD 2556200 -16.4056 -6.85322 -20.428 0 -0 84.7659 PRESSURE: 2556200 -11647.5 -62.2732 -156.779 -62.2732 -11697.5 238.315 -150.565 224.914 -13199.4 GPRESSURE: 2556200 828.018 -139.82 79.2616 -96.0152 682.929 199.719 36.7657 -99.9146 -1128.05 PRESSAVG: 2556200 625.568 8.12472 -46.2074 8.12472 515.872 2.9374 -41.1055 -5.38511 -1156.6 GPRESSAVG: 2556200 616.97 -5.93013 -45.0436 8.80769 510.42 -2.63709 -29.6865 -3.4649 -1153.79 ENERGY: 2556200 6344.6656 12250.0885 4941.6693 256.1056 -113520.3483 1330.4668 0.7478 0.0000 35203.9826 -53192.6221 308.4354 -88396.6046 -53005.8562 309.1322 -12181.4738 127.6317 455370.7812 -5.0547 -8.7997 SMD 2556300 -16.309 -6.79319 -20.0406 0 0 -50.1786 PRESSURE: 2556300 -11803.6 179.225 38.2722 179.225 -11557.7 11.1913 56.0296 3.85861 -13013.2 GPRESSURE: 2556300 463.81 -17.3412 203.579 73.7113 399.158 -18.2046 28.1275 -177.324 -871.446 PRESSAVG: 2556300 554.197 30.9307 47.2633 30.9307 602.786 -68.9451 59.5636 -78.9301 -1152.74 GPRESSAVG: 2556300 553.332 35.4942 42.876 29.5315 613.474 -66.9617 51.8562 -85.5678 -1150.94 ENERGY: 2556300 6480.5908 12235.4068 5011.2501 265.0494 -113398.6065 1252.3919 1.3412 0.0000 35025.7820 -53126.7944 306.8741 -88152.5764 -52935.4675 308.5865 -12124.8395 -2.8262 455813.7784 1.4131 5.2885 SMD 2556400 -16.5333 -6.83715 -19.5548 0 0 -219.293 PRESSURE: 2556400 -11248.8 295.377 -153.596 295.377 -10880.9 142.947 -121.932 134.07 -12957.5 GPRESSURE: 2556400 904.123 -19.1765 -76.0557 12.5086 823.036 54.4533 -86.0079 238.514 -802.306 PRESSAVG: 2556400 572.494 34.753 -107.089 34.753 503.669 6.11689 -81.2164 -3.32555 -963.452 GPRESSAVG: 2556400 576.718 46.0392 -107.946 29.2876 500.82 5.10523 -89.8671 -2.20403 -977.71 ENERGY: 2556400 6361.6682 12287.8688 5018.5620 249.5303 -113691.0055 1306.7598 2.7584 0.0000 35297.2190 -53166.6389 309.2523 -88463.8579 -52981.6774 308.9181 -11695.7420 308.2842 454747.1439 37.5706 33.2760 SMD 2556500 -16.4612 -7.07394 -19.6728 0 0 -178.646 PRESSURE: 2556500 -11870.9 372.296 390.487 372.296 -11819.3 245.816 417.841 243.377 -13353.6 GPRESSURE: 2556500 457.688 187.711 108.198 210.585 276.819 135.934 257.048 28.8081 -1313.72 PRESSAVG: 2556500 483.604 70.0389 -2.51024 70.0389 523.474 29.9557 27.6115 20.9175 -1061.76 GPRESSAVG: 2556500 489.19 52.0726 6.23851 79.3292 524.363 35.1571 23.3538 21.5675 -1050.06 ENERGY: 2556500 6464.1218 12216.1917 5024.9996 251.6639 -113656.1708 1372.9189 2.1341 0.0000 35170.3691 -53153.7717 308.1409 -88324.1408 -52972.8211 309.5626 -12347.9216 -193.0702 454618.0920 -18.2278 -12.1703 SMD 2556600 -16.6298 -7.05185 -19.7731 0 0 -144.145 PRESSURE: 2556600 -11886.4 355.653 -135.827 355.653 -12094.4 -250.041 -115.146 -243.335 -13194.2 GPRESSURE: 2556600 302.108 143.519 -229.972 80.5758 274.293 -301.658 -241.058 -271.986 -870.126 PRESSAVG: 2556600 509.741 58.6272 9.05242 58.6272 588.534 -93.2019 33.588 -91.4478 -1094.56 GPRESSAVG: 2556600 500.53 48.362 8.13703 66.4891 608.603 -90.4141 45.18 -87.3215 -1092.17 ENERGY: 2556600 6482.6439 12285.9625 5023.5718 243.6129 -113674.6137 1249.5564 1.4458 0.0000 35139.5390 -53248.2814 307.8708 -88387.8203 -53068.8086 309.6415 -12391.6556 -97.9080 454243.2283 1.2386 5.6536 SMD 2556700 -16.9724 -7.01617 -20.3143 0 -0 43.5179 PRESSURE: 2556700 -12039.9 -183.954 165.931 -183.954 -11962 -74.9913 170.77 -62.7791 -13856 GPRESSURE: 2556700 354.768 -76.0345 -141.259 -221.466 471.649 -292.147 -65.1574 -45.0651 -1391.16 PRESSAVG: 2556700 628.106 -18.6457 -63.4025 -18.6457 622.698 -56.7623 -51.6247 -46.3176 -1202.03 GPRESSAVG: 2556700 623.307 -13.5166 -64.0191 -26.8916 611.079 -61.0397 -52.3121 -46.6131 -1205.98 ENERGY: 2556700 6407.0082 12212.3181 4979.6983 236.7465 -113535.7823 1226.4090 1.0533 0.0000 35245.0781 -53227.4707 308.7955 -88472.5488 -53050.4076 309.5262 -12619.2662 -188.2479 454416.1716 16.2579 9.4689 SMD 2556800 -17.5215 -6.58766 -20.4111 0 -0 76.8194 PRESSURE: 2556800 -11475.7 -7.488 23.245 -7.488 -11932 77.1196 21.995 88.6237 -13043 GPRESSURE: 2556800 674.257 20.5804 -13.9584 -116.833 553.833 130.055 -252.653 142.294 -912.035 PRESSAVG: 2556800 714.746 -67.0664 -5.4644 -67.0664 448.91 -77.3206 -5.08998 -66.0725 -1218.21 GPRESSAVG: 2556800 715.468 -42.9912 -13.309 -66.2089 449.071 -71.1252 -10.1958 -64.3078 -1217.76 ENERGY: 2556800 6467.0951 12218.4527 4980.3733 244.3601 -113179.5185 994.4560 0.6910 0.0000 35085.1693 -53188.9209 307.3944 -88274.0902 -53003.0208 308.7857 -12150.2173 105.3519 454074.1867 -18.1841 -17.7416 SMD 2556900 -17.4007 -6.86941 -20.8088 0 -0 214.619 PRESSURE: 2556900 -11630.5 21.0668 -26.0413 21.0668 -12151 -260.456 -31.1709 -244.697 -13443.3 GPRESSURE: 2556900 288.705 -141.822 -21.946 -93.1588 255.737 -57.985 33.0342 -129.555 -1539.7 PRESSAVG: 2556900 782.655 -32.4988 -35.7333 -32.4988 409.374 -20.9017 -40.2484 -6.97301 -1107.69 GPRESSAVG: 2556900 784.988 -36.1434 -25.7784 -41.3732 408.453 -23.5975 -37.584 -14.5753 -1105.88 ENERGY: 2556900 6445.2530 12343.6617 5003.0945 242.5195 -113314.6723 959.3031 0.8458 0.0000 35085.0194 -53234.9754 307.3931 -88319.9948 -53048.3657 308.7728 -12408.2848 -331.7527 454933.3360 28.1138 29.1882 SMD 2557000 -17.4227 -6.88218 -20.6649 0 -0 164.297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2557000 -10772.7 -159.454 367.761 -159.454 -11343.6 -514.927 365.805 -500.728 -13116.7 GPRESSURE: 2557000 1358.45 -150.933 250.559 -139.508 896.346 -427.821 152.065 -310.016 -837.66 PRESSAVG: 2557000 736.594 -8.95437 -0.422404 -8.95437 597.604 -157.005 -5.28708 -142.557 -1332.78 GPRESSAVG: 2557000 734.473 -12.0187 -0.550844 -5.37061 599.102 -153.858 -5.85099 -142.28 -1339.55 TIMING: 2557000 CPU: 29764.5, 0.0229655/step Wall: 29764.5, 0.0229655/step, 29.9956 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2557000 6416.7020 12131.9694 4951.8185 247.8707 -113624.9859 1404.9972 0.6613 0.0000 35325.6975 -53145.2694 309.5018 -88470.9668 -52961.8551 308.8304 -11744.3582 472.3789 454784.4745 0.4741 -1.9918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2557000 WRITING COORDINATES TO DCD FILE AT STEP 2557000 WRITING COORDINATES TO RESTART FILE AT STEP 2557000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2557000 FINISHED WRITING RESTART VELOCITIES SMD 2557100 -17.6662 -6.75907 -20.6257 0 -0 150.334 PRESSURE: 2557100 -11106.7 73.3779 276.024 73.3779 -11431.2 -341.146 273.675 -328.272 -13365.4 GPRESSURE: 2557100 1146.09 133.557 247.232 31.0466 769.224 -394.09 198.984 -178.541 -1234.92 PRESSAVG: 2557100 812.345 -48.8629 194.982 -48.8629 440.43 -112.32 192.84 -98.5879 -1229.2 GPRESSAVG: 2557100 814.939 -42.0528 190.378 -55.3045 440.531 -107.64 190.889 -102.501 -1225.22 ENERGY: 2557100 6460.3671 12213.5209 5014.7286 254.3446 -113305.4514 1173.5434 0.8773 0.0000 35084.3066 -53103.7629 307.3869 -88188.0694 -52919.9731 308.1598 -11967.7385 226.7993 455833.6205 7.8569 10.0837 SMD 2557200 -17.7614 -6.59592 -20.5444 0 -0 121.724 PRESSURE: 2557200 -11906.8 -228.331 -75.2752 -228.331 -12289.6 -403.54 -80.4727 -394.739 -13913.8 GPRESSURE: 2557200 211.917 -117.806 -48.2782 -422.81 -144.26 -353.836 -24.6441 -326.286 -1786.25 PRESSAVG: 2557200 744.705 -6.54883 148.853 -6.54883 528.123 -142.404 143.741 -134.859 -1244.44 GPRESSAVG: 2557200 745.069 -3.88187 143.065 -8.66982 527.901 -152.929 141.425 -129.491 -1249.96 ENERGY: 2557200 6509.6564 12306.7447 4969.1233 268.5500 -113158.4957 1010.9767 0.8359 0.0000 35036.8588 -53055.7500 306.9712 -88092.6088 -52872.6021 308.6654 -12703.4088 -572.8634 456107.7136 9.4638 7.6703 SMD 2557300 -17.5075 -6.54588 -20.7117 0 -0 179.495 PRESSURE: 2557300 -11281 -120.375 85.1847 -120.375 -11490.8 -31.3036 84.7748 -20.6137 -13248.8 GPRESSURE: 2557300 852.314 -164.92 -1.29159 -305.813 923.362 -133.574 244.544 -67.3517 -882.884 PRESSAVG: 2557300 729.993 -23.1538 44.9303 -23.1538 381.507 -120.884 41.9766 -110.302 -1135.42 GPRESSAVG: 2557300 734.398 -30.903 43.9979 -13.3272 382.683 -119.975 50.2932 -108.05 -1133.86 ENERGY: 2557300 6481.6941 12309.7084 4994.9765 252.5895 -113611.6328 1358.2456 0.9365 0.0000 35164.7756 -53048.7066 308.0919 -88213.4822 -52865.9089 309.4463 -12006.8662 297.5974 454764.3313 -7.9747 -5.5931 SMD 2557400 -17.2838 -6.72257 -20.3134 0 -0 40.797 PRESSURE: 2557400 -11779.2 -34.8578 115.848 -34.8578 -11556.9 42.5931 127.288 52.6335 -13305.2 GPRESSURE: 2557400 332.247 -227.753 246.432 -23.8521 658.348 2.55016 183.59 96.754 -1201.87 PRESSAVG: 2557400 643.069 -79.7566 60.9055 -79.7566 588.435 37.7063 68.3454 48.5379 -1258.57 GPRESSAVG: 2557400 632.927 -85.6929 61.4958 -77.3249 589.28 33.142 59.6196 45.285 -1246.51 ENERGY: 2557400 6470.2695 12370.5482 5000.7996 245.7274 -113967.2861 1379.6548 1.1338 0.0000 35464.9735 -53034.1792 310.7220 -88499.1528 -52845.4027 309.5823 -12213.7768 -70.4256 455185.7499 -9.0205 -8.1005 SMD 2557500 -17.1429 -6.91043 -20.2755 0 -0 27.2631 PRESSURE: 2557500 -11484.5 -97.5437 -176.574 -97.5437 -11104.5 16.2548 -168.019 31.4271 -12937.2 GPRESSURE: 2557500 757.229 -173.181 -26.5035 -68.8997 1026.23 -10.5707 103.854 -30.084 -1137.4 PRESSAVG: 2557500 589.965 -74.1168 -15.937 -74.1168 691.543 -32.1149 -5.00714 -20.9053 -1255.36 GPRESSAVG: 2557500 593.142 -71.8008 -14.6505 -80.4525 686.214 -26.0455 -5.54523 -16.9803 -1268.98 ENERGY: 2557500 6407.5261 12302.7912 4977.5890 251.5923 -113649.4146 1317.6839 1.1184 0.0000 35310.0206 -53081.0932 309.3644 -88391.1138 -52893.2003 310.3131 -11842.0670 215.3551 454868.0390 8.7155 3.4588 SMD 2557600 -16.8963 -6.78617 -19.9042 0 0 -102.073 PRESSURE: 2557600 -11601.6 -136.538 -238.633 -136.538 -11254.9 105.426 -231.983 120.685 -13256.1 GPRESSURE: 2557600 683.36 -149.229 -176.32 -18.4982 1107.1 -62.8621 -276.465 26.8229 -1048.02 PRESSAVG: 2557600 559.009 25.2369 -56.1405 25.2369 551.213 -35.265 -48.6818 -21.3883 -1191.42 GPRESSAVG: 2557600 567.728 25.0349 -59.3409 30.1345 552.379 -41.6782 -39.8676 -25.3463 -1191.61 ENERGY: 2557600 6425.8417 12292.8438 4963.2946 236.7343 -113851.8634 1457.6416 1.6468 0.0000 35460.7626 -53013.0979 310.6851 -88473.8605 -52819.3440 309.5728 -12037.5259 247.4815 454836.9207 -27.0661 -23.8352 SMD 2557700 -16.6842 -6.54426 -20.1108 0 0 -30.6508 PRESSURE: 2557700 -11457.9 -105.073 82.8785 -105.073 -11392.7 -84.9018 83.2271 -82.8752 -13194.6 GPRESSURE: 2557700 782.996 -158.291 -128.698 -171.563 801.23 -37.3097 84.0508 -28.2769 -1020.65 PRESSAVG: 2557700 613.645 54.1494 11.5955 54.1494 637.953 94.5963 15.5266 102.315 -1261.7 GPRESSAVG: 2557700 612.087 52.0916 24.1081 44.8965 638.214 95.8548 2.12208 96.2873 -1253.95 ENERGY: 2557700 6479.6465 12183.3480 4983.9276 230.3834 -113726.6610 1380.4793 0.6426 0.0000 35393.7227 -53074.5109 310.0978 -88468.2336 -52885.3690 309.0953 -12015.0416 187.8594 454098.7516 -3.3687 -1.2159 SMD 2557800 -17.0596 -6.57743 -20.1316 0 0 -23.7462 PRESSURE: 2557800 -11282.7 216.606 149.185 216.606 -11254.1 -65.641 157.413 -58.3733 -13270.1 GPRESSURE: 2557800 796.245 2.96268 248.374 -142.631 988.546 -25.7856 136.397 -68.0325 -1034.44 PRESSAVG: 2557800 694.718 17.5808 -98.9356 17.5808 675.693 -74.2594 -92.9713 -71.3217 -1253.42 GPRESSAVG: 2557800 690.739 2.00834 -108.274 15.4647 681.819 -81.9074 -79.6826 -52.4894 -1256.4 ENERGY: 2557800 6579.0973 12220.4393 5028.0544 231.9993 -113644.4751 1309.1931 0.8732 0.0000 35251.9576 -53022.8609 308.8557 -88274.8185 -52841.6041 309.3731 -11935.6331 250.1175 454938.4059 38.9984 38.7209 SMD 2557900 -17.4277 -6.43809 -20.2129 0 -0 4.12226 PRESSURE: 2557900 -11852.7 426.77 81.5889 426.77 -12076.7 -67.9966 82.6303 -54.7982 -13859 GPRESSURE: 2557900 583.918 334.783 18.9085 170.348 382.382 -66.8051 82.3969 26.4899 -1575.91 PRESSAVG: 2557900 618.899 -12.8735 1.80416 -12.8735 626.425 61.5714 7.75898 70.8588 -1262.59 GPRESSAVG: 2557900 618.28 -0.964 8.1099 -14.9656 627.109 62.4084 0.953381 61.704 -1263.05 ENERGY: 2557900 6485.6113 12307.1379 4972.7035 245.6897 -113377.0880 1187.2498 1.0254 0.0000 35165.5088 -53012.1618 308.0983 -88177.6706 -52822.1035 309.2217 -12596.1325 -203.2028 456196.1003 -5.7563 -5.8861 SMD 2558000 -17.7171 -6.30789 -20.7072 0 -0 175.52 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2558000 -11763.5 279.329 113.095 279.329 -11641.7 -4.70177 95.4105 3.46431 -13541 GPRESSURE: 2558000 728.016 -73.5155 -17.0903 -14.7642 821.984 -33.4321 60.4607 16.5254 -1414.11 PRESSAVG: 2558000 627.231 17.3567 -13.6883 17.3567 586.04 27.4477 -18.4737 39.7584 -1281.13 GPRESSAVG: 2558000 631.348 23.1992 -10.0468 26.2973 579.334 31.3017 -24.0117 38.4347 -1279.04 TIMING: 2558000 CPU: 29787.3, 0.0228601/step Wall: 29787.3, 0.0228601/step, 29.8515 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2558000 6495.8902 12276.9780 4948.0176 236.1989 -113519.6916 1435.2355 1.3223 0.0000 35118.4454 -53007.6036 307.6860 -88126.0490 -52823.9968 308.9458 -12315.3887 45.2969 455953.4170 -22.6200 -22.7871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2558000 WRITING COORDINATES TO DCD FILE AT STEP 2558000 WRITING COORDINATES TO RESTART FILE AT STEP 2558000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2558000 FINISHED WRITING RESTART VELOCITIES SMD 2558100 -17.8731 -6.03938 -20.8799 0 -0 235.163 PRESSURE: 2558100 -11283.6 51.5651 320.101 51.5651 -11616.2 -118.985 308.083 -111.608 -13298.7 GPRESSURE: 2558100 904.274 -160.769 428.113 -183.753 868.392 51.3401 201.391 -133.711 -829.215 PRESSAVG: 2558100 613.871 -58.6894 0.877668 -58.6894 600.178 13.797 -14.6927 22.2709 -1179.9 GPRESSAVG: 2558100 608.115 -62.4472 -13.9496 -59.9299 596.943 9.28399 -2.93413 24.8697 -1183.06 ENERGY: 2558100 6450.5867 12245.0435 4936.7966 255.6079 -113609.1517 1382.0775 1.0486 0.0000 35300.2676 -53037.7232 309.2790 -88337.9908 -52854.1495 310.1567 -12066.1478 314.4836 455792.4270 11.3826 7.3334 SMD 2558200 -17.9457 -5.6326 -20.2647 0 -0 21.073 PRESSURE: 2558200 -11367.1 276.353 -151.448 276.353 -11864.7 -17.4739 -151.694 -13.7638 -13236 GPRESSURE: 2558200 759.741 231.562 -91.5381 9.36912 449.4 187.104 -182.485 -134.517 -1000.49 PRESSAVG: 2558200 787.536 -33.8034 -10.8463 -33.8034 575.177 -3.83782 -15.9176 0.921126 -1311.14 GPRESSAVG: 2558200 788.519 -38.9612 -0.236996 -32.0696 580.51 1.9262 -28.2692 -5.80848 -1316.13 ENERGY: 2558200 6401.0094 12402.8389 4955.2453 247.2090 -113185.0578 973.7135 0.4491 0.0000 35132.6454 -53071.9472 307.8104 -88204.5926 -52881.3190 309.2243 -12155.9252 69.5488 455495.0251 17.1916 17.6344 SMD 2558300 -17.3805 -5.62603 -20.4019 0 -0 68.396 PRESSURE: 2558300 -11381.2 -408.153 -223.264 -408.153 -11757.2 4.05729 -225.492 11.7275 -12537.4 GPRESSURE: 2558300 649.381 -268.798 -138.242 -368.414 511.904 -11.9525 24.6485 -34.7451 -947.982 PRESSAVG: 2558300 690.488 -63.4865 5.80468 -63.4865 502.853 -9.58076 2.68594 -7.60359 -1268.35 GPRESSAVG: 2558300 685.328 -66.2973 3.01546 -53.3393 501.797 1.84662 15.1326 -7.7784 -1271.7 ENERGY: 2558300 6403.1234 12305.8929 5020.0045 256.7111 -113566.5186 1265.2216 0.6960 0.0000 35315.5094 -52999.3598 309.4125 -88314.8692 -52811.4607 309.5482 -11891.9113 71.1009 455516.6223 -25.0034 -28.1915 SMD 2558400 -17.1837 -5.75406 -20.2901 0 -0 29.2309 PRESSURE: 2558400 -11634.9 141.347 -193.019 141.347 -11811.1 -224.384 -196.676 -214.071 -13285.4 GPRESSURE: 2558400 531.674 174.292 -136.485 -77.7703 619.096 -110.152 -86.7928 -34.2997 -1220.49 PRESSAVG: 2558400 686.877 -49.8718 -37.867 -49.8718 617.596 -4.52182 -41.6036 2.67379 -1283.68 GPRESSAVG: 2558400 694.346 -44.201 -36.2674 -56.8585 617.853 -14.9382 -47.7834 7.10403 -1280.06 ENERGY: 2558400 6408.6768 12234.7067 4911.9612 243.5237 -113772.7900 1325.7753 0.3549 0.0000 35591.4800 -53056.3112 311.8304 -88647.7912 -52856.1569 310.5467 -12243.7899 -23.2413 455409.6750 6.9301 10.7122 SMD 2558500 -16.9201 -6.23537 -20.3941 0 -0 64.9929 PRESSURE: 2558500 -11403.2 -120.279 -162.503 -120.279 -11797.4 -440.683 -172.493 -427.143 -13807 GPRESSURE: 2558500 835.439 47.2978 -235.041 -153.623 398.479 -285.216 -91.4423 -149.833 -1189.42 PRESSAVG: 2558500 712.957 -125.09 -48.9758 -125.09 432.645 -17.5052 -53.311 0.00180197 -1204.98 GPRESSAVG: 2558500 715.306 -119.819 -44.6619 -123.346 431.524 -14.738 -54.3524 1.62549 -1197.22 ENERGY: 2558500 6511.7990 12267.5794 4998.8463 251.8541 -113383.0997 1224.9458 1.4221 0.0000 35126.4300 -53000.2231 307.7559 -88126.6531 -52815.4150 310.2012 -12335.9004 14.8318 455052.4057 -19.7941 -16.7958 SMD 2558600 -16.673 -6.70092 -19.6074 0 0 -208.64 PRESSURE: 2558600 -11654.6 -320.47 -128.902 -320.47 -11825.3 36.9569 -134.745 43.464 -13610.6 GPRESSURE: 2558600 525.536 -96.1902 -193.329 -199.851 482.79 -139.49 -20.5279 137.839 -1416.72 PRESSAVG: 2558600 654.378 -72.5404 -52.0311 -72.5404 590.755 44.3842 -60.5887 55.3054 -1278.66 GPRESSAVG: 2558600 650.367 -73.1698 -59.1681 -68.5752 593.741 30.6762 -57.9315 57.3946 -1281.5 ENERGY: 2558600 6467.9006 12347.9876 4947.6853 239.4114 -113321.2362 1025.2112 0.6693 0.0000 35136.1995 -53156.1713 307.8415 -88292.3708 -52967.9054 309.4495 -12363.5030 -136.1314 456239.0529 -11.1764 -12.4641 SMD 2558700 -17.0058 -6.93727 -19.4874 0 0 -250.686 PRESSURE: 2558700 -11890.1 -220.894 24.9091 -220.894 -11726.7 -76.4565 19.5218 -75.3719 -13267.2 GPRESSURE: 2558700 657.562 62.4444 34.0618 -47.5022 413.965 -20.5269 -3.29813 4.35532 -1054.48 PRESSAVG: 2558700 547.108 -37.3132 -41.8738 -37.3132 675.258 -62.5588 -48.7119 -60.1113 -1183.1 GPRESSAVG: 2558700 546.985 -32.1737 -35.9168 -40.4526 669.518 -57.3044 -46.8755 -68.8667 -1190.55 ENERGY: 2558700 6503.1392 12244.9014 4983.7200 246.6331 -113520.6106 1349.5806 0.5041 0.0000 35088.6525 -53103.4797 307.4250 -88192.1322 -52913.5741 309.0155 -12294.6624 5.6821 455952.7209 13.0875 8.6500 SMD 2558800 -17.2217 -6.67652 -20.2485 0 -0 13.389 PRESSURE: 2558800 -11621.8 247.359 -27.4402 247.359 -11547.9 89.3261 -33.7451 95.5102 -12997.3 GPRESSURE: 2558800 582.353 255.316 22.4552 306.099 455.376 88.3597 170.085 265.682 -847.262 PRESSAVG: 2558800 675.517 13.3999 -128.517 13.3999 632.043 49.2462 -134.365 51.2517 -1296.78 GPRESSAVG: 2558800 670.253 -0.587351 -122.764 8.26741 634.315 61.5482 -139.122 59.8962 -1291.07 ENERGY: 2558800 6417.7209 12289.1097 5005.0549 262.5666 -113481.0028 1201.6901 0.7449 0.0000 35155.4024 -53148.7134 308.0098 -88304.1158 -52958.1678 308.1343 -12055.6819 63.4888 456229.8779 3.5933 4.4976 SMD 2558900 -17.5837 -6.31029 -20.3749 0 -0 56.9306 PRESSURE: 2558900 -11504.3 -105.307 42.6949 -105.307 -11335.3 188.769 39.4573 199.48 -12825.9 GPRESSURE: 2558900 410.036 69.2917 9.55088 143.695 721.676 31.4444 254.065 115.1 -1021.05 PRESSAVG: 2558900 605.256 38.8319 -63.4261 38.8319 457.948 58.3677 -66.0479 69.9679 -1141.58 GPRESSAVG: 2558900 609.267 42.6599 -63.4155 40.3483 456.88 40.5962 -76.7736 78.7451 -1140.51 ENERGY: 2558900 6457.3055 12299.3566 4985.6514 261.0855 -113396.4025 1044.8802 1.8884 0.0000 35239.8138 -53106.4211 308.7493 -88346.2349 -52908.8302 308.4007 -11888.5183 36.8864 454961.5118 -26.1258 -24.7888 SMD 2559000 -17.5796 -6.62282 -20.3723 0 -0 55.6799 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2559000 -11317.2 67.3726 -226.357 67.3726 -12385 285.975 -235.772 298.636 -13205.9 GPRESSURE: 2559000 620.332 173.288 50.2533 259.469 76.7432 -179.412 11.2538 137.857 -1329.61 PRESSAVG: 2559000 745.609 -39.653 -48.0961 -39.653 466.772 73.6006 -53.9168 86.6437 -1221.04 GPRESSAVG: 2559000 746.693 -46.705 -52.3488 -42.0222 475.095 91.6554 -40.8866 68.0434 -1222.43 TIMING: 2559000 CPU: 29810.3, 0.0229163/step Wall: 29810.3, 0.0229163/step, 29.9185 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2559000 6514.7885 12399.3049 5012.8460 256.7285 -113648.2380 1222.5139 2.1016 0.0000 35211.0582 -53028.8964 308.4974 -88239.9546 -52844.6216 309.9170 -12302.6944 -210.8455 454543.9547 -2.8880 -0.2148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2559000 WRITING COORDINATES TO DCD FILE AT STEP 2559000 WRITING COORDINATES TO RESTART FILE AT STEP 2559000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2559000 FINISHED WRITING RESTART VELOCITIES SMD 2559100 -17.1417 -6.61249 -20.3525 0 -0 48.4533 PRESSURE: 2559100 -11351.6 -551.726 -146.465 -551.726 -11080 73.9447 -149.52 84.3469 -12979.6 GPRESSURE: 2559100 1066.35 -200.142 -255.296 -340.652 1034.04 -131.697 -21.396 163.112 -894.445 PRESSAVG: 2559100 680.571 11.5616 -37.9635 11.5616 469.764 111.676 -42.5021 124.083 -1130.46 GPRESSAVG: 2559100 678.059 27.1744 -44.9885 5.66995 468.219 102.389 -50.8249 136.122 -1127.62 ENERGY: 2559100 6517.3536 12248.1078 5006.4969 260.5207 -113505.8905 1151.1731 1.1708 0.0000 35354.2258 -52966.8417 309.7517 -88321.0675 -52787.9633 309.2446 -11803.7305 401.9806 454185.6760 6.6249 6.2209 SMD 2559200 -16.8839 -6.49075 -20.9126 0 -0 242.676 PRESSURE: 2559200 -11732.6 117.421 116.181 117.421 -11783.1 150.751 116.861 160.171 -13656.3 GPRESSURE: 2559200 471.42 41.5697 -85.8074 159.3 594.108 -31.2109 186.65 35.6103 -1548.15 PRESSAVG: 2559200 752.162 99.2989 14.0267 99.2989 525.124 97.5854 13.3121 107.626 -1231.22 GPRESSAVG: 2559200 762.035 93.8733 22.2701 104.308 525.025 94.4205 8.67166 109.158 -1232.76 ENERGY: 2559200 6404.8342 12397.5248 4973.8127 237.8021 -113420.2759 1174.6919 1.3119 0.0000 35151.8670 -53078.4314 307.9788 -88230.2984 -52887.5586 309.0734 -12390.6733 -160.8752 455072.1942 15.3536 18.1005 LDB: ============= START OF LOAD BALANCING ============== 29822.5 LDB: ============== END OF LOAD BALANCING =============== 29822.5 SMD 2559300 -16.8094 -7.18056 -20.6516 0 -0 151.669 PRESSURE: 2559300 -11372.2 -48.4529 -286.501 -48.4529 -11322.7 0.690358 -275.581 13.3178 -12987.5 GPRESSURE: 2559300 779.191 -261.614 -306.784 -70.5783 1171.43 22.1512 -280.965 66.9293 -707.516 PRESSAVG: 2559300 665.768 91.6972 -34.0892 91.6972 549.983 -34.7078 -29.1463 -26.3607 -1191.78 GPRESSAVG: 2559300 664.152 83.5143 -34.5984 94.9486 550.13 -39.0954 -34.8578 -31.5964 -1187.61 ENERGY: 2559300 6360.3613 12337.9718 4944.2369 261.0555 -113840.7461 1499.1948 1.2321 0.0000 35201.7764 -53234.9173 308.4161 -88436.6937 -53043.1508 309.0482 -11894.1128 414.3693 454465.4285 7.9912 8.8915 LDB: ============= START OF LOAD BALANCING ============== 29824.7 LDB: TIME 29824.7 LOAD: AVG 1.51044 MAX 1.54959 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22881 LDB: TIME 29824.7 LOAD: AVG 1.51044 MAX 1.54959 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22881 LDB: ============== END OF LOAD BALANCING =============== 29824.7 SMD 2559400 -16.8735 -6.75259 -20.1526 0 0 -22.0344 PRESSURE: 2559400 -11458.4 205.831 79.7483 205.831 -12523.6 187.301 94.1258 198.087 -13842.2 GPRESSURE: 2559400 718.432 225.646 -81.4281 72.2064 288.988 224.429 183.378 65.2531 -1333.81 PRESSAVG: 2559400 713.074 8.09149 -55.2444 8.09149 553.843 43.0233 -41.6511 55.0669 -1184.82 GPRESSAVG: 2559400 705.706 16.5086 -65.6907 10.0599 558.528 49.1532 -21.5442 50.5225 -1184.98 ENERGY: 2559400 6368.4570 12323.7181 5003.7169 261.6528 -113766.1622 1459.0868 1.1479 0.0000 35139.5058 -53208.8770 307.8705 -88348.3828 -53016.8496 309.0075 -12608.0707 -108.7970 455574.7973 27.3652 26.4186 SMD 2559500 -16.8936 -6.96841 -20.1392 0 0 -27.0403 PRESSURE: 2559500 -12123.9 49.2571 264.19 49.2571 -12258.7 72.2349 275.646 75.3119 -13354.6 GPRESSURE: 2559500 189.099 10.6336 194.16 48.6071 266.168 103.87 133.439 81.4683 -1196.73 PRESSAVG: 2559500 626.355 93.8229 -32.5185 93.8229 497.056 -5.74666 -19.8822 1.41139 -1033.29 GPRESSAVG: 2559500 625.115 103.54 -29.2626 86.6934 490.478 -8.68359 -19.8352 0.949378 -1041.64 ENERGY: 2559500 6478.6598 12215.6019 4972.8868 244.5545 -113511.8695 1249.2614 0.4181 0.0000 35119.7862 -53230.7008 307.6977 -88350.4870 -53047.7553 308.2210 -12579.0583 -247.1526 455889.0607 30.0419 24.6519 SMD 2559600 -16.9625 -6.61221 -19.9098 0 0 -107.055 PRESSURE: 2559600 -11307.1 124.615 0.448976 124.615 -12020.5 -206.495 20.0807 -205.434 -13268.1 GPRESSURE: 2559600 834.431 173.97 -229.811 26.8125 336.79 -178.105 -87.2572 -214.107 -1189.3 PRESSAVG: 2559600 629.092 44.7287 -7.8726 44.7287 547.894 31.5497 6.77744 33.4214 -1098.27 GPRESSAVG: 2559600 627.638 44.6366 -12.1188 50.828 550.044 45.0902 6.44636 28.035 -1101.11 ENERGY: 2559600 6491.7054 12198.0163 4938.5345 255.4461 -113435.4805 1171.1427 1.4620 0.0000 35186.4953 -53192.6781 308.2822 -88379.1734 -53009.3773 308.9362 -12198.5823 -6.0248 455967.5898 26.2385 25.5248 SMD 2559700 -17.245 -6.57041 -20.2756 0 -0 19.6718 PRESSURE: 2559700 -11940 173.474 303.852 173.474 -11944.5 -93.8612 321.702 -85.3952 -13229 GPRESSURE: 2559700 390.673 68.7279 169.456 125.323 433.37 -199.747 189.265 8.42728 -1282.76 PRESSAVG: 2559700 572.288 -20.0639 -68.6449 -20.0639 482.202 4.17023 -52.4375 7.73636 -1070.97 GPRESSAVG: 2559700 571.415 -28.3312 -50.6419 -16.1652 480.411 6.83189 -58.9277 3.0496 -1068.34 ENERGY: 2559700 6437.3225 12217.5743 5004.3724 258.6407 -113548.7300 1252.1167 2.0516 0.0000 35203.5703 -53173.0815 308.4318 -88376.6518 -52984.2221 308.3016 -12371.1462 -152.9042 456174.3967 -5.4928 -5.5045 SMD 2559800 -17.5682 -6.83642 -20.492 0 -0 94.5031 PRESSURE: 2559800 -11361.3 -47.2479 357.81 -47.2479 -12191.9 114.335 358.538 111.819 -13104 GPRESSURE: 2559800 764.857 -151.92 235.278 -98.3253 277.269 57.7025 409.062 163.642 -1186.58 PRESSAVG: 2559800 608.663 64.1748 87.3359 64.1748 431.211 38.8495 97.8953 42.0818 -1171.15 GPRESSAVG: 2559800 610.695 56.3597 90.5368 58.7204 428.155 29.0578 105.001 44.3799 -1171.77 ENERGY: 2559800 6408.2814 12176.7540 4932.2225 269.9744 -113601.3492 1211.1767 0.3143 0.0000 35450.2366 -53152.3892 310.5929 -88602.6258 -52964.4728 309.5066 -12219.0752 -48.1527 455008.9627 -43.7600 -44.3051 SMD 2559900 -17.5028 -6.4157 -20.1142 0 0 -37.0998 PRESSURE: 2559900 -11383.2 293.767 -87.1434 293.767 -11980.9 -276.992 -90.7169 -271.516 -12620.3 GPRESSURE: 2559900 541.103 256.402 -164.503 160.722 220.356 101.062 -48.5917 -70.6837 -713.215 PRESSAVG: 2559900 713.018 4.1588 85.5865 4.1588 387.023 20.7334 81.9264 22.2566 -1050.56 GPRESSAVG: 2559900 713.858 1.58161 80.2751 16.6173 390.166 17.2392 81.6876 40.68 -1048.44 ENERGY: 2559900 6487.6096 12330.0442 4942.3195 229.6330 -113360.8984 1141.8558 0.5350 0.0000 35124.6170 -53104.2842 307.7400 -88228.9012 -52921.4250 309.3117 -11994.7954 16.0813 456383.1440 16.4938 18.5267 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2560000 -17.2027 -5.98251 -19.2602 0 0 -334.116 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2560000 -11535 62.9648 -179.335 62.9648 -12561.6 -114.256 -176.552 -95.8807 -13620.7 GPRESSURE: 2560000 418.087 35.5705 -93.4738 85.8669 23.3967 35.8796 -135.04 141.482 -1460.34 PRESSAVG: 2560000 684.169 -59.4148 35.9095 -59.4148 391.169 10.6802 37.4522 23.3492 -1187.61 GPRESSAVG: 2560000 680.786 -50.1944 34.8659 -56.0232 396.997 13.083 24.4009 11.2165 -1183.47 TIMING: 2560000 CPU: 29833.1, 0.022799/step Wall: 29833.1, 0.022799/step, 29.759 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560000 6543.6427 12198.5400 4979.8911 236.1031 -113565.2725 1273.3272 1.0073 0.0000 35174.2546 -53158.5065 308.1749 -88332.7611 -52976.6127 309.0310 -12572.4457 -339.6190 456558.7058 -37.4238 -35.2277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2560000 WRITING COORDINATES TO DCD FILE AT STEP 2560000 WRITING COORDINATES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART VELOCITIES SMD 2560100 -18.1434 -5.54751 -19.307 0 0 -318.228 PRESSURE: 2560100 -11358.8 52.3126 -25.1734 52.3126 -11626.6 13.6581 -16.1663 17.3611 -13083.2 GPRESSURE: 2560100 915.384 40.8278 -257.342 71.5143 749.826 -1.13348 -0.697782 18.3253 -1233.13 PRESSAVG: 2560100 672.249 20.5763 -22.0492 20.5763 576.268 31.3609 -15.8497 39.82 -1270.57 GPRESSAVG: 2560100 679.825 21.978 -27.8896 3.01099 573.304 37.1161 -12.9892 33.5493 -1269.55 ENERGY: 2560100 6469.7561 12163.2589 4982.4308 248.9648 -113382.6016 1178.5866 0.2503 0.0000 35236.2424 -53103.1117 308.7180 -88339.3541 -52916.7492 308.2731 -12022.8546 144.0283 456014.9654 -7.3521 -5.4727 SMD 2560200 -18.657 -5.61667 -19.4608 0 0 -265.145 PRESSURE: 2560200 -11560.1 38.068 -227.511 38.068 -12371.8 -198.608 -216.507 -193.227 -13650.8 GPRESSURE: 2560200 512.764 125.517 -270.674 166.355 160.294 -13.2355 35.2808 -187.288 -1721.59 PRESSAVG: 2560200 764.688 11.6125 82.2392 11.6125 531.672 5.38269 93.8537 11.1481 -1180.71 GPRESSAVG: 2560200 761.515 11.0898 81.4268 21.8892 525.931 1.14772 105.399 13.6758 -1183.92 ENERGY: 2560200 6532.6798 12282.6710 4974.0439 257.5472 -113615.5159 1379.9158 1.0361 0.0000 35082.0646 -53105.5574 307.3672 -88187.6219 -52920.6693 308.1465 -12527.5499 -349.5117 455732.9772 38.5518 34.5092 SMD 2560300 -18.9538 -5.15089 -19.905 0 0 -111.163 PRESSURE: 2560300 -11587 -399.681 -5.05678 -399.681 -12442.8 115.897 20.5998 104.673 -13001.6 GPRESSURE: 2560300 566.693 -340.526 15.2128 -320.407 332.433 -26.6201 137.177 -145.155 -1088.8 PRESSAVG: 2560300 603.662 30.6459 -14.1138 30.6459 538.083 -12.573 -1.35028 -9.99864 -1207.21 GPRESSAVG: 2560300 604.151 35.8763 -12.4717 26.8144 540.469 -10.4368 2.75302 -9.78534 -1208.99 ENERGY: 2560300 6437.3020 12270.1273 5001.7727 251.9493 -113599.8968 1297.9974 0.7752 0.0000 35227.6437 -53112.3291 308.6427 -88339.9729 -52932.7778 309.7721 -12343.8215 -63.2243 455099.0525 -21.8216 -21.4580 SMD 2560400 -19.1813 -5.44258 -20.0374 0 0 -65.5104 PRESSURE: 2560400 -11214.3 114.525 245.57 114.525 -11205 199.488 289.792 188.442 -13777.4 GPRESSURE: 2560400 822.541 27.3563 202.713 34.5021 907.438 205.36 266.626 76.4475 -1864.59 PRESSAVG: 2560400 762.731 37.6014 96.8361 37.6014 573.742 67.2398 116.215 65.8599 -1224.05 GPRESSAVG: 2560400 763.513 34.7612 102.413 31.0704 581.476 64.681 102.231 68.023 -1226.05 ENERGY: 2560400 6463.8101 12261.0583 5047.0819 244.4018 -113412.8810 1195.4997 0.9889 0.0000 35053.6352 -53146.4050 307.1182 -88200.0403 -52962.8107 309.2428 -12065.5774 -44.8698 454881.8657 37.4734 39.6471 SMD 2560500 -18.7148 -5.83213 -20.7361 0 -0 176.865 PRESSURE: 2560500 -11915 229.75 -132.956 229.75 -11535.9 -389.907 -123.96 -386.678 -13433 GPRESSURE: 2560500 314.81 275.62 -142.909 299.901 989.939 -267.163 -6.68912 -251.68 -1047.68 PRESSAVG: 2560500 577.541 133.326 -55.9493 133.326 664.338 95.6153 -34.1956 94.436 -1309.2 GPRESSAVG: 2560500 582.454 129.878 -65.4626 127.824 655.624 91.9118 -29.424 103.138 -1302.09 ENERGY: 2560500 6362.4105 12135.5083 5014.7650 216.0344 -113497.7228 1138.8128 1.9763 0.0000 35357.4818 -53270.7336 309.7803 -88628.2155 -53078.1553 308.8543 -12294.6355 85.6901 455128.9027 -22.4399 -21.3377 SMD 2560600 -18.7556 -5.87415 -20.5199 0 -0 101.409 PRESSURE: 2560600 -12002.9 136.401 -48.8467 136.401 -12273.6 235.938 -41.8207 242.31 -13937.2 GPRESSURE: 2560600 378.041 178.373 -43.0488 275.702 322.259 198.194 -73.7183 82.8757 -1416.99 PRESSAVG: 2560600 538.14 165.285 -56.2481 165.285 675.966 103.421 -46.3049 108.37 -1150.7 GPRESSAVG: 2560600 536.581 163.158 -56.2488 166.5 681.911 99.1896 -37.5729 92.5939 -1149.3 ENERGY: 2560600 6467.0598 12233.2517 4993.4093 252.2756 -113605.3419 1105.2537 1.6110 0.0000 35296.6644 -53255.8163 309.2474 -88552.4807 -53068.0855 309.1401 -12737.9126 -238.8959 454095.2882 21.1354 23.0657 SMD 2560700 -18.5422 -5.6865 -20.1278 0 0 -35.145 PRESSURE: 2560700 -12194.6 -59.6011 63.693 -59.6011 -11744.9 379.933 70.4608 386.234 -13511.1 GPRESSURE: 2560700 170.082 -139.576 -92.4124 -91.8665 344.502 173.901 -67.0333 252.317 -1370.01 PRESSAVG: 2560700 600.201 19.1685 -32.6551 19.1685 686.018 59.5115 -22.653 66.6856 -1298.6 GPRESSAVG: 2560700 592.599 18.1365 -26.5192 22.9199 678.775 61.372 -18.9163 66.0864 -1301.71 ENERGY: 2560700 6424.0232 12177.5985 5048.8936 254.1320 -113285.1979 1025.1834 2.0108 0.0000 35185.5830 -53167.7734 308.2742 -88353.3564 -52983.5024 309.9931 -12483.5479 -285.1413 454583.2948 -4.1284 -10.1102 SMD 2560800 -18.5196 -5.45901 -20.2998 0 -0 24.2632 PRESSURE: 2560800 -11997.8 100.647 -42.6504 100.647 -11649.9 208.306 -37.7371 220.705 -13339.3 GPRESSURE: 2560800 395.21 117.623 -162.85 -89.8895 597.59 -10.2717 -142.011 -171.312 -1328.94 PRESSAVG: 2560800 522.421 74.4563 -4.59625 74.4563 620.612 109.656 0.601152 120.167 -1206.13 GPRESSAVG: 2560800 526.638 80.2664 0.523936 70.3735 617.015 111.603 -8.34145 123.723 -1209.78 ENERGY: 2560800 6373.7042 12296.6563 5029.0315 257.9104 -113359.6240 932.5009 1.1336 0.0000 35267.3264 -53201.3607 308.9904 -88468.6872 -53004.3741 309.0076 -12329.0080 -112.0463 454831.6664 -21.0312 -22.0407 SMD 2560900 -18.4294 -6.02062 -20.162 0 0 -23.9742 PRESSURE: 2560900 -11741.3 43.7355 87.515 43.7355 -11568.4 22.4567 93.6746 36.4855 -13349.4 GPRESSURE: 2560900 573.35 193.964 7.95206 -15.9594 646.412 -127.604 107.579 75.0749 -1077.43 PRESSAVG: 2560900 564.267 1.47438 -15.1641 1.47438 683.406 -40.9358 -11.5436 -30.4155 -1229.14 GPRESSAVG: 2560900 566.972 -7.2563 -21.9221 13.3462 688.661 -42.4876 -1.28368 -16.503 -1231.26 ENERGY: 2560900 6524.3206 12356.8394 5038.7236 264.6978 -113300.1084 856.3683 1.2707 0.0000 35113.0529 -53144.8351 307.6387 -88257.8880 -52961.1242 309.5748 -12219.7034 47.4451 454189.8316 6.1769 8.1247 SMD 2561000 -18.401 -6.02221 -19.835 0 0 -137.909 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2561000 -11524.2 54.0101 -104.805 54.0101 -10921 137.719 -92.4042 146.758 -13554.3 GPRESSURE: 2561000 313.538 -189.323 2.88899 43.4886 925.653 16.9707 -14.7115 -68.893 -1406.52 PRESSAVG: 2561000 506.365 75.2936 -59.366 75.2936 681.779 15.3375 -49.9284 29.3808 -1194.24 GPRESSAVG: 2561000 499.432 86.0867 -60.0714 65.7143 675.035 11.688 -57.7056 19.6697 -1186.84 TIMING: 2561000 CPU: 29855.9, 0.022821/step Wall: 29855.9, 0.022821/step, 29.7814 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2561000 6432.2839 12281.0162 4976.0825 243.0807 -113489.3735 1044.5549 1.2874 0.0000 35353.7603 -53157.3075 309.7477 -88511.0677 -52971.1106 309.7570 -11999.8222 -55.7763 454645.4376 -2.0312 -4.1259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2561000 WRITING COORDINATES TO DCD FILE AT STEP 2561000 WRITING COORDINATES TO RESTART FILE AT STEP 2561000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2561000 FINISHED WRITING RESTART VELOCITIES SMD 2561100 -18.2857 -5.68332 -20.0782 0 0 -53.7685 PRESSURE: 2561100 -11495.3 -288.706 -111.305 -288.706 -11121.6 -72.5356 -109.309 -63.361 -13184.8 GPRESSURE: 2561100 562.288 -177.271 1.72043 -132.164 833.224 -204.906 -111.383 -116.442 -908.835 PRESSAVG: 2561100 555.782 44.7591 15.7574 44.7591 734.781 -123.268 23.9639 -114.898 -1249.64 GPRESSAVG: 2561100 552.085 29.7382 21.2793 58.4471 740.614 -113.903 22.8707 -116.276 -1250.48 ENERGY: 2561100 6410.5609 12379.1013 4970.4776 248.1032 -113352.2056 863.1331 0.5222 0.0000 35324.9381 -53155.3691 309.4951 -88480.3073 -52972.6604 309.8322 -11933.8790 162.2259 455286.1291 13.6424 14.0739 SMD 2561200 -18.5056 -5.59291 -20.2257 0 0 -2.87684 PRESSURE: 2561200 -11680.6 -173.579 -193.348 -173.579 -12028.3 308.577 -186.577 319.698 -13865.4 GPRESSURE: 2561200 749.6 -42.2288 -129.558 29.7551 313.472 194.726 -197.55 175.994 -1450.05 PRESSAVG: 2561200 498.259 20.0739 -149.006 20.0739 568.458 4.19291 -145.645 11.2881 -1165.75 GPRESSAVG: 2561200 505.669 24.4013 -157.661 20.0461 576.001 -0.706254 -144.492 14.4918 -1167.01 ENERGY: 2561200 6461.9698 12317.5107 4946.9360 255.9306 -113554.4989 1259.1026 0.6373 0.0000 35073.8435 -53238.5682 307.2952 -88312.4117 -53058.1108 308.9471 -12524.7779 -128.9928 455011.0152 -33.0121 -28.4471 SMD 2561300 -18.8915 -5.30683 -20.8231 0 -0 204.288 PRESSURE: 2561300 -11557.9 -24.4027 342.243 -24.4027 -11346.5 54.1784 344.732 61.1637 -12910.7 GPRESSURE: 2561300 899.068 20.8782 186.275 10.6681 700.773 -67.6754 134.539 53.2686 -827.366 PRESSAVG: 2561300 514 127.155 -82.3014 127.155 608.273 -17.3253 -78.7675 -10.527 -1162.8 GPRESSAVG: 2561300 519.139 134.864 -77.5695 117.737 598.615 -10.6155 -83.9865 -13.0424 -1167.35 ENERGY: 2561300 6422.1636 12239.2885 4946.2670 245.4427 -113425.0842 1214.7080 0.5438 0.0000 35113.4444 -53243.2262 307.6422 -88356.6706 -53061.2912 308.1603 -11938.3743 257.4919 455212.5441 -13.5090 -16.5332 SMD 2561400 -18.6109 -5.06351 -20.6159 0 -0 131.959 PRESSURE: 2561400 -11481.9 342.027 254.517 342.027 -11296.2 -268.199 257.263 -257.522 -13863 GPRESSURE: 2561400 586.469 148.336 141.984 345.276 1001.16 -250.504 -95.7307 -177.252 -1367.1 PRESSAVG: 2561400 585.79 130.566 -136.153 130.566 677.887 -81.9138 -136.978 -74.4382 -1229.79 GPRESSAVG: 2561400 574.916 121.983 -143.774 131.31 678.411 -87.2559 -132.172 -77.9922 -1222.11 ENERGY: 2561400 6442.3806 12305.8952 4948.7403 251.1105 -113407.8702 1183.9339 1.1271 0.0000 35008.8596 -53265.8231 306.7259 -88274.6827 -53080.5379 307.5341 -12213.7133 73.5126 455209.1329 11.2939 10.4055 SMD 2561500 -18.431 -5.46988 -20.3572 0 -0 41.7668 PRESSURE: 2561500 -11166.9 185.099 -168.366 185.099 -11439.9 -16.8566 -166.145 -14.4833 -13306.4 GPRESSURE: 2561500 877.871 178.859 -105.693 69.881 876.069 191.287 -110.54 77.1843 -1280.15 PRESSAVG: 2561500 530.51 54.3193 -47.5659 54.3193 673.64 0.152546 -43.0864 7.65663 -1211.27 GPRESSAVG: 2561500 534.29 57.6203 -36.7788 47.7996 677.417 7.57312 -56.1173 5.24212 -1220.16 ENERGY: 2561500 6396.7840 12316.0168 5003.2397 258.8311 -113230.7462 1135.2339 1.7886 0.0000 34862.6830 -53256.1691 305.4451 -88118.8521 -53072.2299 307.8466 -11971.0630 157.9287 454991.3871 -2.3720 -2.8175 SMD 2561600 -18.3388 -5.6219 -20.348 0 -0 38.1979 PRESSURE: 2561600 -11983.6 532.57 -509.856 532.57 -11625.7 -153.323 -505.298 -148.387 -13625.4 GPRESSURE: 2561600 445.026 222.823 -261.172 365.692 694.937 -94.7736 -240.851 23.0116 -1071.29 PRESSAVG: 2561600 581.859 96.2885 33.4849 96.2885 652.991 -89.8206 37.4243 -87.8734 -1252.48 GPRESSAVG: 2561600 583.571 95.1302 20.0587 102.226 651.268 -99.7532 57.8105 -80.244 -1246.2 ENERGY: 2561600 6436.6214 12221.1792 4990.7223 238.8611 -113611.2542 1241.3483 1.5039 0.0000 35160.7534 -53320.2647 308.0567 -88481.0181 -53133.7864 308.0328 -12411.5538 22.8907 454397.8343 -5.8757 -3.7880 SMD 2561700 -18.2334 -5.74108 -20.4847 0 -0 85.3611 PRESSURE: 2561700 -12040.1 318.946 -321.115 318.946 -12386.9 -364.003 -307.4 -361.579 -13878.8 GPRESSURE: 2561700 68.538 130.266 -137.372 168.165 344.368 -468.501 -181.606 -379.893 -1741.66 PRESSAVG: 2561700 509.35 134.772 -74.5654 134.772 724.117 -148.327 -66.8937 -144.463 -1284.46 GPRESSAVG: 2561700 503.08 127.921 -56.1413 138.585 729.538 -148.141 -78.2061 -141.041 -1284 ENERGY: 2561700 6469.1410 12187.0957 4998.3727 253.1640 -113280.1933 951.5931 2.5661 0.0000 35088.9355 -53329.3253 307.4274 -88418.2608 -53149.5554 307.1251 -12768.5915 -442.9179 455451.7536 -16.9989 -17.1261 SMD 2561800 -18.1567 -6.05308 -20.1095 0 0 -45.3412 PRESSURE: 2561800 -11783.3 273.039 -396.547 273.039 -11897 207.042 -391.101 198.469 -13678.5 GPRESSURE: 2561800 550.933 72.6369 -217.923 164.141 312.5 41.1976 -125.013 -113.392 -1231.86 PRESSAVG: 2561800 551.569 103.41 -118.631 103.41 766.757 -0.0483904 -109.557 -4.73024 -1189.38 GPRESSAVG: 2561800 547.526 121.837 -127.629 96.3347 762.217 -0.730036 -104.978 -18.7342 -1194.65 ENERGY: 2561800 6421.1048 12287.0709 4977.7194 234.6207 -113872.8218 1389.9769 2.3414 0.0000 35214.3176 -53345.6702 308.5259 -88559.9878 -53162.9782 308.8039 -12452.9190 -122.8104 454255.7347 42.9825 38.3661 SMD 2561900 -18.2606 -5.98697 -19.8901 0 0 -121.906 PRESSURE: 2561900 -10996.5 -113.477 -381.043 -113.477 -11690.7 50.3996 -376.074 41.232 -13349.1 GPRESSURE: 2561900 1140.04 29.1886 11.0354 -228.043 599.975 -15.8734 -115.66 -69.0207 -954.643 PRESSAVG: 2561900 599.12 23.6465 -175.233 23.6465 654.211 -68.4616 -166.824 -80.3851 -1298.9 GPRESSAVG: 2561900 599.872 25.2236 -170.23 18.7309 648.787 -77.1595 -170.338 -66.6307 -1294.1 ENERGY: 2561900 6422.1461 12333.1020 4954.1795 235.1151 -113684.4623 1349.4193 1.4705 0.0000 35010.1027 -53378.9271 306.7367 -88389.0298 -53191.9508 308.1400 -12012.0844 261.7906 454765.9103 -15.1887 -15.1457 SMD 2562000 -18.4624 -5.49208 -20.2253 0 0 -5.78624 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2562000 -11271.8 -106.463 -279.656 -106.463 -11658.8 295.227 -273.307 288.75 -13625.7 GPRESSURE: 2562000 842.825 -46.8508 -135.1 -3.40727 546.284 179.587 -33.492 39.4533 -1407.1 PRESSAVG: 2562000 776.666 -24.6602 -148.509 -24.6602 595.997 -78.025 -143.458 -86.044 -1353.35 GPRESSAVG: 2562000 777.944 -40.053 -140.003 -8.05892 597.988 -60.1055 -147.53 -97.0609 -1354.49 TIMING: 2562000 CPU: 29878.8, 0.0228796/step Wall: 29878.8, 0.0228796/step, 29.8515 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2562000 6409.7220 12188.8699 4984.7821 239.5733 -113795.4872 1231.2768 1.2010 0.0000 35377.1527 -53362.9093 309.9526 -88740.0619 -53183.0732 308.4433 -12185.4306 -5.9958 454078.5690 6.4384 7.1464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2562000 WRITING COORDINATES TO DCD FILE AT STEP 2562000 WRITING COORDINATES TO RESTART FILE AT STEP 2562000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2562000 FINISHED WRITING RESTART VELOCITIES SMD 2562100 -18.5282 -5.29354 -20.4761 0 -0 80.9879 PRESSURE: 2562100 -11592.7 53.32 -201.067 53.32 -11237.6 82.4415 -206.824 77.7009 -13443 GPRESSURE: 2562100 483.479 32.894 -7.25316 21.1502 500.249 -20.361 -35.818 -152.65 -1370.81 PRESSAVG: 2562100 687.02 31.755 -17.7021 31.755 725.062 20.5 -18.2533 14.0224 -1391.77 GPRESSAVG: 2562100 691.519 51.0081 -31.1872 25.1382 721.656 14.7725 -17.7775 24.442 -1396.95 ENERGY: 2562100 6320.9957 12315.3285 5036.1502 243.3710 -113739.8582 1401.9198 1.0979 0.0000 35046.5867 -53374.4085 307.0564 -88420.9952 -53193.6071 308.8780 -12091.1205 -129.0289 454942.2170 6.7700 5.4098 SMD 2562200 -18.5746 -5.33268 -20.8608 0 -0 214.268 PRESSURE: 2562200 -11414.2 203.069 -157.429 203.069 -11092.5 -76.3467 -157.435 -72.9261 -13245.9 GPRESSURE: 2562200 818.632 7.12822 -142.541 27.7052 1224.07 -0.126866 -81.5472 103.717 -988.86 PRESSAVG: 2562200 517.546 63.3324 -75.8328 63.3324 706.315 -23.1048 -80.4859 -26.6135 -1286.16 GPRESSAVG: 2562200 520.935 47.7931 -68.5559 72.8951 710.93 -26.5196 -85.3156 -31.4473 -1278.57 ENERGY: 2562200 6354.5476 12184.7318 5044.0747 257.8427 -113875.9858 1508.8411 0.9795 0.0000 35188.0288 -53336.9396 308.2956 -88524.9684 -53153.6130 307.5490 -11917.5236 351.2810 454312.5839 -20.7658 -15.5698 SMD 2562300 -18.823 -5.31916 -20.7994 0 -0 192.604 PRESSURE: 2562300 -11670.4 -39.7597 -501.488 -39.7597 -11926.6 -178.456 -501.938 -181.874 -13668.6 GPRESSURE: 2562300 473.815 -88.5418 -393.987 -95.7934 226.329 20.6123 -344.892 38.889 -1512.37 PRESSAVG: 2562300 680.459 -22.2492 -102.349 -22.2492 651.997 43.1412 -103.359 47.0987 -1278.26 GPRESSAVG: 2562300 675.45 -8.29763 -102.771 -30.4254 651.902 45.2874 -98.5286 53.9115 -1277.89 ENERGY: 2562300 6395.4996 12264.7583 4976.7262 253.1016 -113530.6456 1173.8091 0.6872 0.0000 35208.8034 -53257.2601 308.4776 -88466.0635 -53070.7399 308.6804 -12421.8611 -270.7434 456484.6878 18.0645 16.4878 SMD 2562400 -18.9486 -5.60888 -20.7312 0 -0 168.565 PRESSURE: 2562400 -11681.5 121.039 -173.949 121.039 -11803.7 -106.985 -174.589 -107.67 -13050.1 GPRESSURE: 2562400 801.094 2.26508 -234.494 -116.865 669.81 -103.949 -282.453 28.0218 -1131.31 PRESSAVG: 2562400 646.132 131.642 -79.354 131.642 658.847 -38.6825 -77.7684 -44.8668 -1295.46 GPRESSAVG: 2562400 647.768 128.672 -89.2517 125.529 660.403 -30.2975 -68.1966 -50.8985 -1300.95 ENERGY: 2562400 6337.8989 12177.1348 5066.0990 229.9217 -113897.2823 1424.9397 0.3047 0.0000 35382.8294 -53278.1541 310.0023 -88660.9835 -53087.4686 309.0328 -12178.4234 113.1980 454578.7838 3.1724 2.4086 SMD 2562500 -18.7901 -5.38479 -20.6855 0 -0 152.331 PRESSURE: 2562500 -11497.2 439.36 209.112 439.36 -11601.4 9.14117 207.58 5.14901 -13251.7 GPRESSURE: 2562500 749.201 510.859 249.179 382.151 613.132 7.85782 233.771 -110.014 -1049.13 PRESSAVG: 2562500 540.166 62.0712 -76.1192 62.0712 537.226 29.1828 -80.0374 27.8026 -1145.54 GPRESSAVG: 2562500 547.085 54.256 -78.4596 69.9906 532.876 27.5798 -73.5946 21.4163 -1143.08 ENERGY: 2562500 6432.3045 12263.9758 5063.8026 240.1364 -113505.9248 1114.5445 0.2849 0.0000 35134.5803 -53256.2957 307.8273 -88390.8760 -53079.2961 309.1362 -12116.7625 104.4007 455226.9915 -22.7145 -21.0381 SMD 2562600 -18.0963 -5.50028 -20.2975 0 -0 17.2117 PRESSURE: 2562600 -11634.9 -159.128 -94.7649 -159.128 -12177.9 -124.576 -87.9269 -123.986 -13808.2 GPRESSURE: 2562600 424.145 -131.137 -102.075 -201.992 317.171 -30.6865 -154.212 -183.588 -1583.97 PRESSAVG: 2562600 668.126 107.917 58.123 107.917 555.996 -64.0247 59.591 -68.6181 -1213.9 GPRESSAVG: 2562600 665.326 106.296 63.713 103.269 562.727 -71.8521 50.6509 -64.7047 -1211.53 ENERGY: 2562600 6420.7931 12101.8618 5036.1804 253.1206 -113562.7721 1191.4061 0.2027 0.0000 35321.7684 -53237.4390 309.4674 -88559.2074 -53056.2120 309.8606 -12540.3196 -280.8840 454791.0128 3.4084 5.5068 SMD 2562700 -17.7385 -5.75876 -20.2706 0 -0 7.49757 PRESSURE: 2562700 -11655.9 241.944 -193.026 241.944 -11898.8 -405.253 -190.784 -406.145 -13269 GPRESSURE: 2562700 649.309 183.755 -384.23 68.2184 620.173 -400.061 -251.306 -386.767 -1214.87 PRESSAVG: 2562700 761.695 94.9598 -28.3029 94.9598 553.839 -109.431 -22.544 -111.878 -1275.27 GPRESSAVG: 2562700 760.81 96.3346 -40.2075 99.6298 554.33 -109.721 -18.6532 -115.831 -1280.08 ENERGY: 2562700 6375.1264 12359.2090 5055.5200 231.8764 -113278.5761 1013.4868 0.1090 0.0000 35025.2940 -53217.9546 306.8698 -88243.2486 -53036.1464 308.8257 -12274.5334 18.2040 455480.4255 13.4227 11.6869 SMD 2562800 -17.9074 -5.80461 -20.3715 0 -0 42.2158 PRESSURE: 2562800 -11693.3 5.27122 95.4925 5.27122 -12491.3 -82.2014 95.4243 -90.2074 -13788.1 GPRESSURE: 2562800 738.178 -169.834 234.488 33.7785 246.851 -147.495 82.4257 -22.7309 -1606.42 PRESSAVG: 2562800 678.528 43.8211 -62.692 43.8211 601.967 -127.593 -62.1895 -133.926 -1345.41 GPRESSAVG: 2562800 673.978 45.1044 -52.6999 35.3144 603.338 -123.617 -83.1952 -126.663 -1337.75 ENERGY: 2562800 6427.7368 12314.0846 5055.6435 244.4733 -113498.6741 1030.4457 0.3811 0.0000 35222.9941 -53202.9149 308.6020 -88425.9089 -53020.2388 308.2144 -12657.5622 -207.1286 455334.0852 -21.6390 -20.1452 SMD 2562900 -17.8562 -5.51352 -20.1739 0 0 -26.768 PRESSURE: 2562900 -11388.2 422.142 158.005 422.142 -11474.3 68.4841 157.677 69.2602 -13585 GPRESSURE: 2562900 899.47 282.248 59.5217 201.2 797.155 131.375 124.985 -167.705 -1216.77 PRESSAVG: 2562900 754.058 151.898 26.9142 151.898 505.954 -54.2896 27.3604 -57.4298 -1190.07 GPRESSAVG: 2562900 746.401 142.362 23.0065 160.53 502.681 -57.9913 37.2377 -65.7699 -1196.72 ENERGY: 2562900 6403.1891 12330.8369 5030.5083 224.7134 -113409.6405 1224.6952 0.3706 0.0000 35085.6935 -53109.6335 307.3990 -88195.3270 -52924.1543 308.4027 -12149.1604 159.9518 454556.8179 23.3137 17.4552 SMD 2563000 -18.1313 -5.24964 -20.4742 0 -0 77.1838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2563000 WRITING COORDINATES TO RESTART FILE AT STEP 2563000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2563000 -11180.1 16.7152 121.886 16.7152 -11925.8 8.37813 123.319 5.28963 -13848.6 GPRESSURE: 2563000 644.559 -258.248 -61.5388 -101.109 493.637 -34.0721 71.801 -170.996 -1379.64 PRESSAVG: 2563000 664.366 62.2297 23.6864 62.2297 571.538 -47.7424 22.7795 -48.3516 -1199.98 GPRESSAVG: 2563000 668.693 65.7636 24.1349 61.1274 566.917 -49.1858 22.2906 -42.3734 -1199.09 TIMING: 2563000 CPU: 29901.6, 0.0228405/step Wall: 29901.6, 0.0228405/step, 29.7941 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2563000 6428.0339 12311.3245 5079.9729 240.4620 -113382.9221 1025.8846 0.6301 0.0000 35222.9679 -53073.6462 308.6017 -88296.6141 -52884.9821 309.1195 -12318.1727 -80.4813 455573.2211 11.9742 12.1741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2563000 WRITING VELOCITIES TO RESTART FILE AT STEP 2563000 FINISHED WRITING RESTART VELOCITIES SMD 2563100 -17.9617 -5.31357 -20.7872 0 -0 185.578 PRESSURE: 2563100 -11562 238.98 -33.64 238.98 -11791.9 -156.066 -37.3015 -152.64 -14069.5 GPRESSURE: 2563100 519.517 57.7678 -184.898 141.137 461.413 -261.092 99.4985 -309.353 -1774.34 PRESSAVG: 2563100 742.494 90.3595 -38.1755 90.3595 637.031 -82.6415 -38.4832 -81.1595 -1428.4 GPRESSAVG: 2563100 741.658 103.009 -41.8883 89.4306 638.402 -80.4834 -35.8266 -83.4251 -1427.95 ENERGY: 2563100 6438.5727 12367.4469 5031.5293 233.4084 -113729.1764 1313.8856 1.0037 0.0000 35295.4817 -53047.8480 309.2371 -88343.3297 -52864.0833 309.3587 -12474.4757 -264.4687 454057.1436 -16.2913 -15.9628 SMD 2563200 -17.6281 -5.71204 -20.5918 0 -0 117.355 PRESSURE: 2563200 -11232.2 405.396 -176.643 405.396 -11337.7 -168.677 -167.898 -172.036 -13582.8 GPRESSURE: 2563200 731.241 151.546 -191.683 175.145 647.574 -208.335 -132.393 -144.484 -1441.54 PRESSAVG: 2563200 756.148 53.2711 -0.527805 53.2711 709.042 -66.1847 2.31016 -67.753 -1414.31 GPRESSAVG: 2563200 755.392 45.9609 12.8823 55.5101 701.977 -67.9846 5.41114 -66.6265 -1413.71 ENERGY: 2563200 6468.6960 12238.4908 4984.8808 243.7509 -113298.0267 1122.7736 0.5902 0.0000 35138.3502 -53100.4940 307.8604 -88238.8442 -52919.2016 310.1430 -12050.8937 -20.9090 454105.3814 16.9609 14.5529 LDB: ============= START OF LOAD BALANCING ============== 29913.8 LDB: ============== END OF LOAD BALANCING =============== 29913.8 SMD 2563300 -17.4405 -5.87851 -20.0195 0 0 -81.7947 PRESSURE: 2563300 -11630.3 25.2512 331.356 25.2512 -12082.5 -323.82 343.232 -330.173 -13478.3 GPRESSURE: 2563300 498.271 8.38604 125.425 96.4285 277.625 -27.8689 185.411 -158.798 -1504.87 PRESSAVG: 2563300 748.727 20.4623 -35.3928 20.4623 602.673 -132.959 -24.3307 -140.477 -1386.58 GPRESSAVG: 2563300 758.243 23.69 -38.1572 18.6304 616.695 -127.927 -22.4267 -138.374 -1396.42 ENERGY: 2563300 6347.1964 12176.2448 5038.3944 244.4987 -113534.6570 1027.1818 1.0806 0.0000 35620.1653 -53079.8950 312.0817 -88700.0602 -52888.7273 310.1096 -12397.0475 -242.9904 454425.8211 -11.7264 -7.1613 LDB: ============= START OF LOAD BALANCING ============== 29916.1 LDB: TIME 29916.1 LOAD: AVG 1.50394 MAX 1.54124 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22195 LDB: TIME 29916.1 LOAD: AVG 1.50394 MAX 1.54124 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22195 LDB: ============== END OF LOAD BALANCING =============== 29916.1 SMD 2563400 -17.4746 -6.46729 -20.0792 0 0 -61.4117 PRESSURE: 2563400 -11270.4 -224.274 249.144 -224.274 -11938.3 21.6472 260.195 12.4106 -13021.9 GPRESSURE: 2563400 813.085 -123.548 85.1763 -132.875 596.297 -33.564 229.531 -102.914 -1048.64 PRESSAVG: 2563400 738.758 35.8634 71.7508 35.8634 583.601 -137.263 80.779 -146.042 -1247.27 GPRESSAVG: 2563400 728.424 29.9149 71.388 36.5156 584.378 -144.727 78.2116 -145.504 -1239.84 ENERGY: 2563400 6452.0801 12226.3223 4995.6159 241.8288 -113641.6974 1140.1451 1.2181 0.0000 35395.4024 -53189.0846 310.1125 -88584.4870 -53000.4016 310.5634 -12076.8709 120.2462 454220.3749 25.0289 24.3205 SMD 2563500 -17.7888 -6.25818 -20.2817 0 -0 8.56623 PRESSURE: 2563500 -11558.7 71.9105 -36.2009 71.9105 -11624 258.38 -34.0772 247.544 -14099.1 GPRESSURE: 2563500 767.433 13.8123 -68.4445 40.7741 753.731 232.195 8.7439 209.869 -1957.19 PRESSAVG: 2563500 686.096 -88.8198 75.4649 -88.8198 760.401 -129.745 83.9408 -138.689 -1497.6 GPRESSAVG: 2563500 699.526 -85.0761 73.5135 -85.1935 758.057 -125.218 86.6751 -141.134 -1489.25 ENERGY: 2563500 6388.1084 12196.5198 5028.8911 244.9734 -113591.7843 1208.1049 0.7708 0.0000 35215.5038 -53308.9121 308.5363 -88524.4159 -53119.8521 309.1506 -12427.2372 -145.3407 453871.8437 -17.0329 -10.5560 SMD 2563600 -18.1258 -5.986 -20.5073 0 -0 86.6029 PRESSURE: 2563600 -11054.6 85.0387 -42.3557 85.0387 -11199.6 -564.792 -47.7918 -566.055 -13706.8 GPRESSURE: 2563600 983.519 -56.6905 7.43809 -155.286 767.993 -182.335 -175.279 -508.682 -1481.97 PRESSAVG: 2563600 746.321 32.6585 -85.2437 32.6585 754.593 -102.391 -90.2517 -106.908 -1515.58 GPRESSAVG: 2563600 743.65 19.7024 -74.6789 17.2122 748.211 -99.0608 -100.863 -107.377 -1516.78 ENERGY: 2563600 6338.8950 12290.6759 4992.5178 245.3998 -113556.5170 1112.3920 0.2925 0.0000 35205.5960 -53370.7478 308.4495 -88576.3439 -53182.3014 308.5777 -11987.0176 89.8470 453713.7109 -4.8890 -8.3076 SMD 2563700 -18.3737 -6.3273 -20.5424 0 -0 98.4541 PRESSURE: 2563700 -11189.6 266.72 -135.692 266.72 -10898.7 -278.508 -145.682 -278.498 -12845.2 GPRESSURE: 2563700 1309.5 85.6715 -147.591 38.9869 1318.59 -130.232 -58.1747 -118.548 -574.206 PRESSAVG: 2563700 777.883 23.5911 -33.2846 23.5911 731.855 -155.901 -38.5071 -156.773 -1453.94 GPRESSAVG: 2563700 787.548 24.5493 -50.1998 25.3395 722.309 -158.767 -22.3358 -150.266 -1454.81 ENERGY: 2563700 6381.2806 12301.2562 5007.0145 247.2542 -113820.4863 1315.2386 0.4767 0.0000 35254.6531 -53313.3125 308.8793 -88567.9656 -53127.0177 308.5841 -11644.5084 684.6279 453199.9477 18.6009 18.3495 SMD 2563800 -18.0898 -5.89825 -20.3555 0 -0 33.1886 PRESSURE: 2563800 -11965 -39.6566 -170.135 -39.6566 -11938.1 -359.09 -178.269 -361.851 -13962.8 GPRESSURE: 2563800 607.938 -53.1199 -131.988 67.9479 517.203 -188.706 -203.29 -134.628 -1510.69 PRESSAVG: 2563800 685.387 16.9758 -91.8071 16.9758 760.417 -228.451 -104.107 -232.228 -1438.4 GPRESSAVG: 2563800 678.434 42.076 -81.4707 22.1408 768.268 -227.254 -108.445 -231.856 -1434.25 ENERGY: 2563800 6415.5568 12334.8353 5027.1279 252.3558 -113600.8290 1052.8708 0.5621 0.0000 35068.1345 -53449.3858 307.2452 -88517.5203 -53261.7343 308.4486 -12621.9357 -128.5165 453630.0895 2.4677 4.1514 SMD 2563900 -17.5829 -5.57799 -20.2039 0 0 -19.8248 PRESSURE: 2563900 -12600.9 -309.958 -12.7545 -309.958 -11251.1 -281.12 -14.4033 -282.946 -13237.6 GPRESSURE: 2563900 380.421 -149.212 121.315 -344.605 851.989 -429.729 -92.4614 -183.366 -1035.39 PRESSAVG: 2563900 558.739 19.683 -38.1287 19.683 724.052 -170.486 -41.7975 -171.85 -1277.8 GPRESSAVG: 2563900 559.746 10.717 -41.8131 26.6707 722.838 -165.72 -45.4273 -188.201 -1287.32 ENERGY: 2563900 6419.0030 12403.0281 4948.9095 243.3133 -113658.3603 1171.5285 0.5879 0.0000 35074.1851 -53397.8051 307.2982 -88471.9901 -53216.0990 308.2836 -12363.1860 65.6731 454090.7209 1.6625 -1.5799 SMD 2564000 -17.7056 -5.54233 -19.8395 0 0 -146.76 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2564000 -12112.8 -1.51896 -33.6052 -1.51896 -11652 -344.033 -27.1534 -339.838 -13608.1 GPRESSURE: 2564000 327.293 -176.941 -165.169 144.154 228.281 -275.797 26.0959 -244.624 -1525.93 PRESSAVG: 2564000 466.155 12.7871 -100.952 12.7871 688.114 -185.049 -97.0397 -182.719 -1255.25 GPRESSAVG: 2564000 454.271 11.4051 -103.334 10.4173 687.101 -189.328 -104.062 -170.763 -1250.15 TIMING: 2564000 CPU: 29924.6, 0.0229904/step Wall: 29924.6, 0.0229904/step, 29.9834 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2564000 6416.5625 12385.6944 5041.4080 249.3167 -113312.8086 828.4973 1.0589 0.0000 35124.1477 -53266.1230 307.7359 -88390.2708 -53081.5715 308.5100 -12457.5984 -323.4532 455342.3572 -33.6619 -36.2594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2564000 WRITING COORDINATES TO DCD FILE AT STEP 2564000 WRITING COORDINATES TO RESTART FILE AT STEP 2564000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2564000 FINISHED WRITING RESTART VELOCITIES SMD 2564100 -17.8497 -5.64086 -19.5827 0 0 -236.344 PRESSURE: 2564100 -12313.2 -135.404 -149.492 -135.404 -11545.5 -385.347 -139.416 -380.625 -13839.1 GPRESSURE: 2564100 102.593 -284.24 -115.154 79.75 303.736 -177.013 2.67001 -64.1794 -1815.79 PRESSAVG: 2564100 498.075 -17.7011 40.2985 -17.7011 641.051 -129.058 47.655 -127.087 -1124.95 GPRESSAVG: 2564100 499.616 -11.7376 45.4382 -20.209 648.108 -130.3 48.3101 -116.884 -1133.83 ENERGY: 2564100 6370.3807 12261.2041 5073.6445 245.2446 -113503.2352 966.5010 0.9839 0.0000 35206.6249 -53378.6515 308.4586 -88585.2764 -53193.6265 308.7148 -12565.9258 -469.8211 454318.2497 4.7268 4.6310 SMD 2564200 -18.2023 -5.50182 -19.9036 0 0 -125.191 PRESSURE: 2564200 -11668.3 68.4242 279.206 68.4242 -11078.1 -641.942 274.755 -624.545 -13240 GPRESSURE: 2564200 657.185 -29.6622 382.237 148.877 887.706 -285.404 183.195 -217.844 -1085.2 PRESSAVG: 2564200 462.05 33.5555 -7.94701 33.5555 740.258 -11.2723 -6.926 2.2299 -1234.27 GPRESSAVG: 2564200 469.426 28.6159 -20.7076 42.7022 742.83 -3.9402 -4.11817 -11.2269 -1238.64 ENERGY: 2564200 6327.5861 12275.6128 5068.6287 257.9657 -113583.0669 1275.4704 1.0809 0.0000 34962.1356 -53414.5868 306.3165 -88376.7224 -53227.5469 308.2637 -11995.4377 153.2292 454314.9874 -10.6558 -8.7953 SMD 2564300 -18.6718 -5.66507 -20.2474 0 0 -6.11309 PRESSURE: 2564300 -11485.4 -506.877 -281.728 -506.877 -11399.9 -147.398 -287.109 -138.515 -13806.6 GPRESSURE: 2564300 620.049 -89.9416 -171.01 -287.149 850.392 -56.4841 -194.929 -5.32297 -1911.86 PRESSAVG: 2564300 512.725 92.0701 38.3487 92.0701 724.434 -131.697 35.8536 -117.211 -1354.73 GPRESSAVG: 2564300 503.561 91.5694 49.1859 77.7973 721.223 -140.072 39.3866 -104.768 -1347.34 ENERGY: 2564300 6248.4569 12405.9158 5032.7618 258.3756 -113393.0783 927.7740 0.9112 0.0000 35136.8192 -53382.0637 307.8470 -88518.8829 -53189.1488 307.6683 -12230.6188 -147.1386 455396.8922 -39.1916 -40.8515 SMD 2564400 -19.0196 -5.87384 -20.6491 0 -0 133.097 PRESSURE: 2564400 -11697.6 -222.127 168.869 -222.127 -11395.1 -15.7223 159.988 -9.75927 -13409.1 GPRESSURE: 2564400 490.833 88.5471 -78.076 178.571 804.848 60.8194 7.8035 -85.0765 -1331.81 PRESSAVG: 2564400 472.226 42.0588 -18.6458 42.0588 733.33 -60.8203 -28.9591 -50.5549 -1220.34 GPRESSAVG: 2564400 482.703 29.308 -27.1234 44.9918 731.664 -67.2677 -29.3028 -59.4256 -1223.84 ENERGY: 2564400 6434.4057 12256.7332 5015.6326 263.8072 -113685.2003 1327.4689 0.6124 0.0000 35072.6008 -53313.9395 307.2843 -88386.5404 -53129.8075 308.0678 -12167.2764 -12.0427 453906.2003 -4.9274 -3.1592 SMD 2564500 -19.1188 -6.10725 -20.6145 0 -0 120.734 PRESSURE: 2564500 -11970.1 -211.274 68.7918 -211.274 -11817 21.751 61.0599 38.5421 -13774.7 GPRESSURE: 2564500 278.877 -220.04 -186.742 -4.21086 314.517 -238.78 -72.5706 -21.716 -1581.3 PRESSAVG: 2564500 502.677 11.7873 -55.7323 11.7873 763.937 -75.8914 -61.2463 -64.7333 -1311.72 GPRESSAVG: 2564500 493.41 20.7058 -50.7034 16.9438 756.073 -74.2657 -63.0686 -71.4045 -1303.61 ENERGY: 2564500 6456.7024 12075.2903 4991.6994 240.3870 -113424.0005 1052.2566 1.3170 0.0000 35359.8826 -53246.4652 309.8013 -88606.3478 -53064.3038 308.5907 -12520.5696 -329.3014 454927.6567 -15.0357 -18.0411 SMD 2564600 -19.2706 -5.7901 -20.9064 0 -0 221.766 PRESSURE: 2564600 -11744.8 16.08 -131.462 16.08 -11341.8 424.189 -131.137 422.767 -13355 GPRESSURE: 2564600 535.794 -23.3289 -68.4418 -11.0791 825.684 292.491 0.187319 297.28 -1108.13 PRESSAVG: 2564600 501.153 -25.9733 -64.0562 -25.9733 795.78 32.8901 -74.3022 39.8133 -1285.48 GPRESSAVG: 2564600 508.495 -23.9979 -56.5374 -25.7861 806.021 29.1966 -65.0604 55.3564 -1293.85 ENERGY: 2564600 6409.4119 12311.2781 5047.7621 244.6438 -113702.2091 1262.5552 1.6938 0.0000 35146.9588 -53277.9053 307.9358 -88424.8642 -53083.7085 308.1042 -12147.1946 84.4493 453881.1510 3.8162 6.8890 SMD 2564700 -19.5019 -6.26314 -20.7706 0 -0 174.255 PRESSURE: 2564700 -12421.2 -28.7805 -263.961 -28.7805 -10848.2 40.378 -261.016 39.8793 -12542 GPRESSURE: 2564700 235.84 89.4559 -37.2034 154.757 1087.25 -59.4676 -205.074 -4.78717 -682.103 PRESSAVG: 2564700 371.694 142.597 -98.3468 142.597 807.087 -41.8394 -97.2746 -39.7405 -1156.76 GPRESSAVG: 2564700 382.697 140.051 -96.1661 135.141 797.917 -28.3891 -105.643 -45.3201 -1161.92 ENERGY: 2564700 6291.4463 12146.5075 5045.5708 257.1976 -113387.4821 1044.9967 1.4909 0.0000 35286.4757 -53313.7965 309.1582 -88600.2723 -53124.1717 309.1358 -11937.1551 213.6614 453315.6473 7.3388 6.2314 SMD 2564800 -19.4142 -6.35089 -20.5322 0 -0 91.0872 PRESSURE: 2564800 -11907.3 -207.738 -17.931 -207.738 -11356.7 -104.857 -29.2496 -100.739 -13176.7 GPRESSURE: 2564800 654.512 -0.874488 -79.5103 -128.863 1006.29 -75.8645 -17.1195 -179.599 -999.72 PRESSAVG: 2564800 468.772 -35.1245 28.3083 -35.1245 741.965 -38.6125 18.9523 -30.0046 -1245.79 GPRESSAVG: 2564800 458.453 -35.7465 21.2444 -21.9358 743.733 -40.7491 21.7431 -36.0508 -1229.89 ENERGY: 2564800 6460.2118 12184.8247 5071.9402 242.8074 -113782.6298 1337.9126 1.8063 0.0000 35100.4682 -53382.6586 307.5285 -88483.1268 -53203.5871 308.0219 -12146.8930 220.3615 452458.8222 -11.6846 -9.2364 SMD 2564900 -19.2772 -6.30429 -20.8295 0 -0 194.019 PRESSURE: 2564900 -11933.1 32.142 158.794 32.142 -11838.8 -267.051 145.339 -258.99 -13476.3 GPRESSURE: 2564900 693.452 24.9285 -69.8511 111.296 885.67 -198.197 139.841 -288.291 -1127.97 PRESSAVG: 2564900 552.228 21.1139 55.3467 21.1139 741.522 -25.757 45.1836 -18.5038 -1242 GPRESSAVG: 2564900 554.005 22.902 51.0253 3.28218 748.317 -36.2195 41.8579 -22.5585 -1249.75 ENERGY: 2564900 6471.3668 12276.7598 4994.2968 240.9055 -113976.9007 1422.0673 1.7330 0.0000 35168.3271 -53401.4444 308.1230 -88569.7715 -53219.7539 309.4756 -12416.0888 150.3853 452358.5928 17.2496 17.5239 SMD 2565000 -19.2717 -6.07262 -20.4123 0 -0 48.7378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2565000 -11785.8 -142.324 127.646 -142.324 -11547.3 -68.6074 126.351 -68.3961 -13763.3 GPRESSURE: 2565000 832.415 63.0345 -84.9399 -97.805 965.503 -120.508 -6.7915 -113.067 -1451.01 PRESSAVG: 2565000 649.723 30.1394 -9.41776 30.1394 702.232 -74.7585 -15.9109 -68.551 -1310.41 GPRESSAVG: 2565000 647.552 31.8881 -14.9681 35.9081 702.771 -71.9316 -20.7554 -55.0591 -1309.15 TIMING: 2565000 CPU: 29947.5, 0.0229346/step Wall: 29947.5, 0.0229346/step, 29.9042 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2565000 6422.1290 12208.3572 4961.1103 249.8924 -113671.6658 1296.9041 0.9927 0.0000 35082.6360 -53449.6440 307.3722 -88532.2800 -53265.5372 308.1184 -12365.4755 115.6368 453729.5334 13.8498 13.7247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2565000 WRITING COORDINATES TO DCD FILE AT STEP 2565000 WRITING COORDINATES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART VELOCITIES SMD 2565100 -18.9532 -5.72314 -20.241 0 0 -11.1071 PRESSURE: 2565100 -12128.7 -149.142 227.105 -149.142 -11892.5 283.062 227.388 274.826 -13695.6 GPRESSURE: 2565100 257.644 -73.6162 172.109 -89.0234 451.23 114.378 79.212 -209.473 -1584.41 PRESSAVG: 2565100 622.466 46.9431 10.052 46.9431 676.59 -8.61567 8.08501 -17.4919 -1260.69 GPRESSAVG: 2565100 627.594 42.5084 21.3116 61.3741 663.515 -5.43059 8.24532 -32.3549 -1267 ENERGY: 2565100 6386.2859 12138.2717 4994.5628 251.1079 -113476.2928 1043.0190 0.3659 0.0000 35277.3537 -53385.3258 309.0782 -88662.6795 -53193.9676 308.5638 -12572.2711 -291.8447 455605.6454 12.7879 8.0379 SMD 2565200 -18.5664 -5.2216 -20.3305 0 -0 19.6292 PRESSURE: 2565200 -11499 -149.026 -4.13827 -149.026 -11282 -52.7549 -5.2482 -50.5725 -13202.4 GPRESSURE: 2565200 721.471 16.8635 -14.563 47.9985 908.675 -45.2765 68.9162 32.2623 -1064.88 PRESSAVG: 2565200 649.336 -148.493 -52.2879 -148.493 610.456 88.6904 -53.2155 81.6497 -1245.94 GPRESSAVG: 2565200 642.342 -140.886 -43.691 -153.094 612.27 89.7642 -53.2397 98.1181 -1240.21 ENERGY: 2565200 6426.6448 12145.7250 4982.9162 235.0762 -113659.7555 1433.2295 0.3794 0.0000 35086.9645 -53348.8198 307.4102 -88435.7844 -53165.6886 308.5900 -11994.4619 188.4207 455095.3749 4.6183 4.8004 SMD 2565300 -17.8285 -5.04166 -20.4801 0 -0 71.2371 PRESSURE: 2565300 -11732.9 -241.633 -100.587 -241.633 -11494.5 -64.8316 -90.0237 -61.3327 -13671.1 GPRESSURE: 2565300 364.009 -95.9038 -57.858 -26.0591 436.746 93.1939 25.8205 143.372 -1498.92 PRESSAVG: 2565300 582.237 -35.5189 46.0594 -35.5189 718.153 13.9947 52.6079 15.9695 -1249.2 GPRESSAVG: 2565300 579.426 -34.3591 32.5932 -30.4812 717.091 10.9749 47.0647 10.5426 -1248.01 ENERGY: 2565300 6371.4253 12306.6613 4952.3878 260.6138 -113736.6039 1172.5024 0.8001 0.0000 35287.2300 -53384.9832 309.1648 -88672.2132 -53193.5294 308.7010 -12299.4959 -232.7200 455801.1022 17.0634 16.1703 SMD 2565400 -17.3542 -5.59829 -20.2603 0 0 -5.43791 PRESSURE: 2565400 -11430.4 -16.896 -212.906 -16.896 -11000.7 -69.8175 -213.15 -59.468 -13353.5 GPRESSURE: 2565400 720.156 76.9944 -74.5271 133.55 1295.72 39.379 -120.271 -24.4626 -1291.76 PRESSAVG: 2565400 635.393 37.7882 -79.6198 37.7882 731.602 5.1734 -74.2185 7.8791 -1375.05 GPRESSAVG: 2565400 640.503 35.8172 -81.3139 26.6188 733.839 3.45835 -76.2415 -0.251767 -1371.24 ENERGY: 2565400 6381.5281 12138.1281 5045.8874 250.7716 -113993.8598 1540.7719 0.5302 0.0000 35169.0277 -53467.2146 308.1291 -88636.2423 -53288.8522 308.1720 -11928.2028 241.3720 454290.0941 -2.6859 1.0329 SMD 2565500 -17.1867 -5.87255 -20.0527 0 0 -77.9214 PRESSURE: 2565500 -11828.9 145.542 114.031 145.542 -11790.1 33.0385 116.864 45.6591 -13870 GPRESSURE: 2565500 457.574 95.7493 -162.343 156.52 414.897 -135.304 -9.58238 110.356 -1717.46 PRESSAVG: 2565500 486.776 105.766 -116.692 105.766 750.247 37.716 -113.392 48.8891 -1285.85 GPRESSAVG: 2565500 499.377 105.434 -124.247 99.6162 757.864 32.0205 -99.8098 49.8945 -1298.83 ENERGY: 2565500 6386.4360 12262.7281 5014.0235 257.8433 -113659.0712 1142.8392 0.8539 0.0000 35088.5259 -53505.8212 307.4238 -88594.3471 -53318.3151 307.6976 -12496.3370 -281.6619 454943.3666 -16.2751 -13.8623 SMD 2565600 -17.1805 -6.00779 -20.5225 0 -0 84.9359 PRESSURE: 2565600 -11946.7 247.628 -47.9378 247.628 -11886 233.024 -51.7426 251.358 -13782.1 GPRESSURE: 2565600 763.316 286.132 -33.2361 13.114 342.003 26.3698 -104.819 78.0232 -1303.33 PRESSAVG: 2565600 592.394 19.1865 -198.634 19.1865 631.612 18.0213 -199.405 36.5824 -1195.06 GPRESSAVG: 2565600 580.974 12.7263 -188.284 33.8618 630.634 24.2443 -204.136 33.1514 -1187.06 ENERGY: 2565600 6357.8803 12260.0816 4993.9856 242.0286 -113821.7593 1333.5347 2.1459 0.0000 35182.5678 -53449.5348 308.2478 -88632.1026 -53260.6549 308.2415 -12538.2723 -66.0050 454009.1030 9.6485 8.1831 SMD 2565700 -17.9667 -6.25454 -20.5459 0 -0 92.7306 PRESSURE: 2565700 -11599 -110.986 -4.24045 -110.986 -11136.6 84.6462 -8.40655 102.924 -13688.9 GPRESSURE: 2565700 889.662 -357.339 -100.359 -189.768 1216.51 -48.6727 -50.3427 -38.0869 -1083.53 PRESSAVG: 2565700 476.874 62.4054 -194.862 62.4054 793.257 12.5415 -199.607 29.9566 -1283.82 GPRESSAVG: 2565700 476.448 73.8419 -191.097 55.9166 785.506 9.63085 -198.01 32.1679 -1277.41 ENERGY: 2565700 6421.6515 12286.6553 5016.2862 250.2857 -113620.9549 1300.4247 1.9100 0.0000 34981.2867 -53362.4547 306.4843 -88343.7415 -53184.0371 307.9493 -12141.4970 340.8803 453875.9020 -4.5629 -5.1519 SMD 2565800 -18.2461 -5.31597 -20.9408 0 -0 229.565 PRESSURE: 2565800 -12129.9 220.126 -339.727 220.126 -12015.7 -393.622 -341.003 -373.622 -14003.4 GPRESSURE: 2565800 189.477 -35.4968 -118.543 136.878 209.888 -225.621 -227.247 -195.731 -1678.9 PRESSAVG: 2565800 535.511 67.9233 -39.3395 67.9233 777.767 -42.7457 -41.1878 -20.8554 -1267.98 GPRESSAVG: 2565800 529.619 69.3992 -38.8759 66.7163 781.313 -40.9208 -36.2247 -13.6195 -1269.29 ENERGY: 2565800 6418.7203 12256.0278 4966.4963 255.0927 -113627.9239 1188.3272 1.9637 0.0000 35220.2101 -53321.0858 308.5776 -88541.2959 -53129.0637 308.0214 -12716.3575 -426.5124 454455.2012 15.0995 13.8809 SMD 2565900 -18.4228 -4.99953 -20.6615 0 -0 132.178 PRESSURE: 2565900 -11057.5 340.391 -297.025 340.391 -10982.1 -331.123 -303.579 -316.785 -13785.3 GPRESSURE: 2565900 988.325 108.717 -100.532 389.361 1055.96 -260.917 -263.556 -359.05 -1304.48 PRESSAVG: 2565900 587.2 125.211 -95.977 125.211 722.044 -45.4722 -102.376 -31.5127 -1355.28 GPRESSAVG: 2565900 587.595 117.602 -100.726 130.922 718.631 -43.8626 -99.591 -38.2273 -1359.11 ENERGY: 2565900 6364.1990 12165.8172 5105.2998 249.8671 -113745.0936 1428.0511 1.2818 0.0000 35157.0674 -53273.5102 308.0244 -88430.5776 -53083.8581 308.3134 -11941.6447 246.6006 453980.9594 -15.3446 -17.6281 SMD 2566000 -18.0482 -5.55993 -20.5114 0 -0 79.6857 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2566000 -11132.1 -126.217 -104.12 -126.217 -11220.4 -5.66067 -111.469 3.52937 -13414.4 GPRESSURE: 2566000 906.99 -79.4372 -62.7107 -173.789 801.258 32.91 -156.063 34.9664 -1030.68 PRESSAVG: 2566000 520.781 39.3398 -60.3479 39.3398 708.71 -129.774 -67.4616 -119.715 -1240.95 GPRESSAVG: 2566000 523.702 42.3471 -59.1675 36.3086 708.256 -127.936 -80.8487 -122.119 -1245.56 TIMING: 2566000 CPU: 29970.4, 0.0228599/step Wall: 29970.4, 0.0228599/step, 29.8004 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2566000 6319.4722 12258.9503 5001.4340 246.3496 -113771.8783 1491.8575 0.8050 0.0000 35166.7993 -53286.2104 308.1096 -88453.0096 -53109.1202 308.2231 -11922.2864 225.8567 453611.4438 -3.8185 -4.5336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2566000 WRITING COORDINATES TO DCD FILE AT STEP 2566000 WRITING COORDINATES TO RESTART FILE AT STEP 2566000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2566000 FINISHED WRITING RESTART VELOCITIES SMD 2566100 -17.7635 -5.64931 -19.9415 0 0 -118.641 PRESSURE: 2566100 -11491.5 280.425 -382.686 280.425 -11008.3 -111.262 -382.333 -103.892 -13292.7 GPRESSURE: 2566100 606.895 137.023 -324.642 236.606 767.86 19.4263 -430.336 9.58002 -1009.95 PRESSAVG: 2566100 570.515 68.1764 -151.965 68.1764 752.517 -57.184 -153.993 -47.1347 -1307.71 GPRESSAVG: 2566100 570.596 58.1466 -147.935 71.1926 751.266 -56.7272 -156.992 -45.6634 -1309.8 ENERGY: 2566100 6357.5504 12152.9960 5111.3039 235.6181 -113748.7369 1419.2927 0.7754 0.0000 35185.8267 -53285.3738 308.2763 -88471.2004 -53106.3571 308.5157 -11930.8394 121.6009 453747.0609 5.1089 4.0221 SMD 2566200 -17.6034 -5.92959 -20.3776 0 -0 32.5156 PRESSURE: 2566200 -11265.5 -276.348 34.3728 -276.348 -11245 -263.009 34.4045 -253.075 -12893.7 GPRESSURE: 2566200 861.08 -185.921 -27.636 -253.353 846.26 39.0612 -6.78314 -195.725 -820.608 PRESSAVG: 2566200 546.424 -71.1731 -89.544 -71.1731 725.075 -102.72 -87.5313 -94.1567 -1283.08 GPRESSAVG: 2566200 551.342 -67.8068 -89.7669 -76.9793 733.985 -102.166 -74.4657 -89.9671 -1282.03 ENERGY: 2566200 6319.0512 12196.7699 5041.5063 230.9820 -113824.2376 1477.5319 0.7116 0.0000 35206.2806 -53351.4041 308.4555 -88557.6847 -53166.0548 308.7662 -11801.4195 295.5772 454150.6706 -3.8614 1.0998 SMD 2566300 -17.4536 -5.92128 -20.2261 0 0 -20.4598 PRESSURE: 2566300 -11606.5 -178.401 -8.96811 -178.401 -11787 -349.176 -13.9849 -346.153 -13952.4 GPRESSURE: 2566300 731.227 -225.358 -36.7244 -95.2644 593.375 -341.941 -187.585 -230.527 -1564.22 PRESSAVG: 2566300 619.348 -38.1602 -97.2115 -38.1602 702.011 -84.7029 -98.7415 -79.8979 -1322.35 GPRESSAVG: 2566300 625.388 -31.3031 -99.5367 -37.8938 709.452 -84.2666 -99.6521 -76.1947 -1317.12 ENERGY: 2566300 6404.5394 12102.4842 5018.0122 244.1044 -113725.2876 1336.4282 0.6117 0.0000 35211.6537 -53407.4539 308.5026 -88619.1076 -53223.5451 307.9856 -12448.6348 -79.8736 454583.5559 -0.3296 5.9051 SMD 2566400 -17.2085 -6.31301 -20.1466 0 0 -48.4204 PRESSURE: 2566400 -11592.8 -256.216 -102.444 -256.216 -11782.9 -129.326 -102.815 -122.221 -14000.2 GPRESSURE: 2566400 737.206 -173.403 -27.1635 -175.673 571.587 117.149 -42.1375 -7.28934 -1481.64 PRESSAVG: 2566400 607.516 -7.42461 -80.3458 -7.42461 710.791 -108.459 -84.6065 -104.062 -1213.88 GPRESSAVG: 2566400 596.159 -9.72129 -77.946 -5.76271 708.425 -116.827 -92.8489 -107.204 -1203.01 ENERGY: 2566400 6583.6262 12127.2094 5012.0826 244.0907 -113722.6695 1326.1301 0.5977 0.0000 35084.9361 -53343.9967 307.3924 -88428.9328 -53173.7470 308.4851 -12458.6195 -57.6163 455057.8268 34.8102 33.8582 SMD 2566500 -17.2024 -6.64427 -19.9364 0 0 -121.805 PRESSURE: 2566500 -12190.4 23.1095 76.0905 23.1095 -12570 -232.538 79.6667 -229.594 -13860 GPRESSURE: 2566500 209.305 -56.3541 63.947 -56.5323 -3.1508 -113.016 237.122 -224.372 -1708.21 PRESSAVG: 2566500 651.284 -22.374 -11.52 -22.374 674.201 -135.96 -8.08493 -132.625 -1333.09 GPRESSAVG: 2566500 651.881 -27.2116 -13.7419 -20.9822 667.496 -127.826 -0.870139 -132.238 -1337.77 ENERGY: 2566500 6392.1117 12264.9275 5042.4526 236.3017 -113599.4901 1113.9833 0.3199 0.0000 35193.7901 -53355.6033 308.3461 -88549.3934 -53164.2070 308.2910 -12873.4634 -500.6869 455367.9089 -2.5346 -6.1313 SMD 2566600 -17.1007 -6.07021 -19.7717 0 0 -179.368 PRESSURE: 2566600 -11724.3 -261.995 -364.394 -261.995 -11865.9 123.731 -351.717 122.654 -13548 GPRESSURE: 2566600 669.754 4.744 -304.077 7.26326 924.987 100.187 -294.99 -39.5391 -1182.04 PRESSAVG: 2566600 570.5 12.4891 9.06573 12.4891 677.869 -208.943 17.4663 -206.367 -1243.2 GPRESSAVG: 2566600 573.19 16.3249 8.85606 12.5174 682.351 -216.373 22.2398 -205.231 -1254.15 ENERGY: 2566600 6409.8848 12193.0953 5024.3169 257.4796 -113475.5991 1165.0244 0.7311 0.0000 35064.7132 -53360.3538 307.2152 -88425.0670 -53176.5835 308.2117 -12379.3967 137.5678 453784.1047 1.7218 0.4647 SMD 2566700 -17.4942 -5.95699 -19.9859 0 0 -105.281 PRESSURE: 2566700 -11864.4 -162.46 -20.9839 -162.46 -11617.4 -470.194 -8.69862 -487.277 -13667.5 GPRESSURE: 2566700 672.262 -11.8291 -25.2705 -49.3998 1007.04 -399.239 80.7335 -303.216 -1335.58 PRESSAVG: 2566700 628.385 -88.2436 -20.5988 -88.2436 683.824 -102.555 -4.47585 -113.54 -1255.14 GPRESSAVG: 2566700 624.951 -83.2745 -21.0492 -86.9375 676.527 -103.436 0.391215 -114.269 -1252.29 ENERGY: 2566700 6392.0882 12309.6935 5021.9498 243.6674 -113486.6026 1278.8612 1.5779 0.0000 34965.9898 -53272.7749 306.3503 -88238.7647 -53090.5839 307.6982 -12383.1349 114.5734 454516.9008 19.0222 16.3957 SMD 2566800 -17.8237 -6.01647 -20.526 0 -0 81.9995 PRESSURE: 2566800 -11895.3 146.043 199.207 146.043 -11630.1 -140.43 198.963 -147.516 -12872.7 GPRESSURE: 2566800 290.803 38.0097 168.82 -47.3516 564.502 -213.065 164.311 -233.505 -940.453 PRESSAVG: 2566800 497.854 1.06625 16.4782 1.06625 747.004 -127.624 24.499 -139.527 -1218.68 GPRESSAVG: 2566800 496.136 -8.6688 10.0381 1.11484 741.399 -122.982 20.9271 -145.437 -1218.28 ENERGY: 2566800 6342.3168 12227.4245 4992.0451 242.6647 -113336.2650 1083.3559 0.2460 0.0000 35247.3902 -53200.8218 308.8157 -88448.2120 -53019.1587 308.3891 -12132.7003 -28.3828 454354.2737 8.7274 6.4198 SMD 2566900 -17.9593 -6.59608 -20.4377 0 -0 50.9459 PRESSURE: 2566900 -11549.9 39.1562 323.835 39.1562 -11089.8 -146.172 323.015 -156.201 -12823.2 GPRESSURE: 2566900 639.164 59.7809 177.767 -4.26535 1266.4 -40.4989 136.61 -60.8952 -844.882 PRESSAVG: 2566900 467.283 -17.9663 -7.43872 -17.9663 703.041 -157.785 -8.11638 -165.527 -1205.03 GPRESSAVG: 2566900 468.622 -18.5379 14.2085 -16.1953 703.523 -155.453 -14.3895 -163.765 -1206.46 ENERGY: 2566900 6303.4685 12301.7239 4951.8974 245.9625 -113461.8596 1293.6382 1.8625 0.0000 35093.1482 -53270.1583 307.4643 -88363.3065 -53083.6884 308.4076 -11820.9659 353.5614 453652.8893 -11.5680 -11.4381 SMD 2567000 -17.9438 -6.76777 -20.7092 0 -0 144.939 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2567000 -11965.6 -31.1438 360.603 -31.1438 -11340.7 -305.046 356.001 -307.716 -13223.9 GPRESSURE: 2567000 252.086 48.2943 255.436 133.957 751.684 -289.792 219.479 -273.789 -1295.53 PRESSAVG: 2567000 497.264 2.13936 24.5894 2.13936 720.109 -69.2819 19.8424 -75.5014 -1199.54 GPRESSAVG: 2567000 498.765 2.81002 13.9355 -4.77822 727.269 -78.4064 17.8949 -64.8241 -1201.19 TIMING: 2567000 CPU: 29993.3, 0.0228897/step Wall: 29993.3, 0.0228897/step, 29.8329 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2567000 6316.0549 12259.5868 4992.2083 243.4398 -113487.1523 1078.4629 0.7663 0.0000 35346.4781 -53250.1552 309.6839 -88596.6333 -53064.9187 307.9188 -12176.7502 -97.2539 454512.8218 5.9449 8.2819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2567000 WRITING COORDINATES TO DCD FILE AT STEP 2567000 WRITING COORDINATES TO RESTART FILE AT STEP 2567000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2567000 FINISHED WRITING RESTART VELOCITIES SMD 2567100 -18.0895 -6.67268 -21.0727 0 -0 270.87 PRESSURE: 2567100 -11072.8 -45.9298 423.729 -45.9298 -11261.4 -504.392 421.606 -507.846 -12617.3 GPRESSURE: 2567100 893.117 -91.6228 247.204 -19.3717 992.122 -367.242 204.232 -375.843 -635.787 PRESSAVG: 2567100 539.323 16.8402 78.8415 16.8402 702.158 -121.799 77.404 -122.27 -1280.73 GPRESSAVG: 2567100 541.121 16.4327 70.6963 22.2961 701.256 -114.301 70.6099 -118.361 -1275.62 ENERGY: 2567100 6372.4308 12176.4086 4959.7097 238.1895 -113430.9970 1095.5686 0.7799 0.0000 35218.6866 -53369.2234 308.5642 -88587.9100 -53187.2407 308.9984 -11650.4808 416.4839 453548.0155 -13.0826 -11.0794 SMD 2567200 -18.0319 -6.6984 -20.8909 0 -0 207.364 PRESSURE: 2567200 -11552.8 -79.3427 -105.31 -79.3427 -11617.5 -539.634 -110.473 -526.318 -13476 GPRESSURE: 2567200 774.249 -114.933 -151.897 -23.5992 761.844 -252.655 -13.8682 -121.971 -1397.98 PRESSAVG: 2567200 548 -14.1139 69.5904 -14.1139 643.694 -128.239 64.908 -125.146 -1153.39 GPRESSAVG: 2567200 543.906 -8.35824 68.822 -20.0104 650.548 -124.615 75.1733 -125.446 -1150.24 ENERGY: 2567200 6371.5492 12251.4827 5025.9353 259.6574 -113504.5983 1211.9685 1.0154 0.0000 35093.6892 -53289.3006 307.4691 -88382.9898 -53106.7132 308.7366 -12215.4528 46.0361 453687.7263 12.7675 14.7376 LDB: ============= START OF LOAD BALANCING ============== 30005.5 LDB: ============== END OF LOAD BALANCING =============== 30005.5 SMD 2567300 -17.6178 -6.36976 -20.6887 0 -0 136.781 PRESSURE: 2567300 -12006 -36.1135 316.113 -36.1135 -11681.8 -206.767 311.475 -200.074 -13307.9 GPRESSURE: 2567300 558.681 -127.698 237.002 -116.547 660.272 -105.405 271.729 -38.861 -1164.12 PRESSAVG: 2567300 565.048 -96.7726 107.336 -96.7726 661.623 -152.544 104.522 -146.399 -1211.5 GPRESSAVG: 2567300 575.78 -102.946 105.637 -89.7221 652.239 -154.717 107.946 -155.396 -1210.84 ENERGY: 2567300 6342.4635 12086.5653 4995.2951 254.6534 -113445.8611 1044.3446 0.6857 0.0000 35420.6832 -53301.1702 310.3340 -88721.8535 -53114.6010 308.7653 -12331.8839 18.2761 453527.6700 5.0584 5.7280 LDB: ============= START OF LOAD BALANCING ============== 30007.8 LDB: TIME 30007.8 LOAD: AVG 1.50782 MAX 1.54524 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22743 LDB: TIME 30007.8 LOAD: AVG 1.50782 MAX 1.54524 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22743 LDB: ============== END OF LOAD BALANCING =============== 30007.8 SMD 2567400 -17.0283 -6.10028 -19.8806 0 0 -144.325 PRESSURE: 2567400 -10925.4 -157.318 210.922 -157.318 -11046.9 -132.121 200.912 -125.274 -13023 GPRESSURE: 2567400 1415.48 -236.899 197.68 -116.371 1136.99 89.43 102.534 2.47905 -772.22 PRESSAVG: 2567400 602.793 -117.667 88.7751 -117.667 618.607 -141.349 80.5673 -133.609 -1251.61 GPRESSAVG: 2567400 592.197 -111.967 92.8592 -119.741 621.42 -138.992 79.0657 -136.346 -1257.11 ENERGY: 2567400 6317.8195 12219.6751 4976.2814 245.8916 -113566.3872 1242.2913 1.1968 0.0000 35224.7992 -53338.4324 308.6178 -88563.2316 -53143.6178 309.2859 -11665.0664 593.4171 453887.6590 -10.0687 -14.4970 SMD 2567500 -16.7798 -6.03622 -19.7315 0 0 -196.465 PRESSURE: 2567500 -11844.5 -320.35 157.06 -320.35 -11312.6 -236.427 154.75 -230.988 -13408.4 GPRESSURE: 2567500 273.592 -153.817 221.529 -193.696 616.464 -244.755 38.0524 -189.352 -1131.23 PRESSAVG: 2567500 625.95 -89.805 -72.9056 -89.805 700.903 -35.614 -78.5806 -30.3391 -1309.31 GPRESSAVG: 2567500 626.073 -93.1808 -70.2172 -77.8251 700.646 -37.0637 -86.8099 -32.7415 -1309.37 ENERGY: 2567500 6283.1824 12200.4920 4994.1076 247.6180 -113260.9215 1170.0433 0.7245 0.0000 35025.8378 -53338.9160 306.8746 -88364.7538 -53147.0773 307.8418 -12188.5197 -80.3919 454996.1049 5.8478 5.7824 SMD 2567600 -16.8306 -5.51329 -20.1817 0 0 -40.4108 PRESSURE: 2567600 -11459.8 -352.308 -174.57 -352.308 -11446.6 -376.276 -172.205 -367.954 -13292.8 GPRESSURE: 2567600 803.361 -180.927 -122.51 -184.547 844.249 -161.187 110.513 -481.267 -1222.58 PRESSAVG: 2567600 560.245 -50.9376 -134.356 -50.9376 554.633 12.3062 -134.069 18.3726 -1169.53 GPRESSAVG: 2567600 552.163 -43.7259 -128.157 -53.4042 565.065 8.99761 -120.716 18.6951 -1168.87 ENERGY: 2567600 6398.3694 12227.6154 4996.2861 251.0162 -113484.7934 1240.0373 0.7615 0.0000 35033.2980 -53337.4095 306.9400 -88370.7075 -53155.3167 308.0479 -12066.4080 141.6780 454572.8986 -18.2167 -17.2129 SMD 2567700 -17.5916 -5.64864 -20.6009 0 -0 104.875 PRESSURE: 2567700 -12012.7 -284.51 -136.002 -284.51 -11365.7 54.0521 -134.15 52.466 -13578.7 GPRESSURE: 2567700 222.56 32.0068 -118.274 11.3087 675.537 151.816 -106.669 14.5813 -1393.1 PRESSAVG: 2567700 572.355 -126.578 3.45438 -126.578 633.933 -177.98 4.66278 -172.17 -1182.2 GPRESSAVG: 2567700 579.443 -127.472 -7.43924 -139.521 628.873 -180.296 -2.51105 -165.953 -1188.82 ENERGY: 2567700 6341.8930 12183.1620 4979.3544 241.9373 -113300.2111 1078.0061 0.5188 0.0000 35084.5582 -53390.7813 307.3891 -88475.3395 -53202.5247 308.5252 -12319.0419 -164.9997 455479.2284 8.0290 6.4973 SMD 2567800 -17.9017 -6.33747 -20.8092 0 -0 176.876 PRESSURE: 2567800 -12801.9 221.828 122.956 221.828 -12128.7 0.47817 120.221 13.8772 -13549 GPRESSURE: 2567800 -289.301 361.756 156.53 288.983 123.697 -5.47381 3.68071 -21.9842 -1363.65 PRESSAVG: 2567800 411.492 50.0351 -1.60218 50.0351 713.871 -106.14 -0.577551 -102.716 -1057.81 GPRESSAVG: 2567800 413.488 42.5714 -3.04028 52.2596 711.586 -102.223 -3.86282 -111.653 -1049.64 ENERGY: 2567800 6346.6893 12067.4964 4990.7706 252.4634 -112963.3346 749.8323 0.6931 0.0000 35105.2021 -53450.1874 307.5699 -88555.3895 -53260.0144 308.2105 -12826.5308 -509.7513 455773.3583 22.5179 25.1452 SMD 2567900 -18.1378 -6.31808 -20.7563 0 -0 158.168 PRESSURE: 2567900 -11526.9 -151.422 107.628 -151.422 -11648.8 -97.6473 91.7473 -90.9722 -13125.2 GPRESSURE: 2567900 859.348 46.404 -173.981 83.6305 842.997 -69.5769 -156.881 30.6145 -1063.2 PRESSAVG: 2567900 440.231 -0.315207 22.3906 -0.315207 636.326 -38.7415 12.8592 -28.2507 -1053.72 GPRESSAVG: 2567900 437.529 -4.91379 26.5706 -1.58068 644.826 -42.4045 15.0948 -22.9358 -1064.01 ENERGY: 2567900 6426.2652 12351.4076 4999.2671 262.2004 -113583.9663 1137.6742 1.6515 0.0000 35005.2739 -53400.2263 306.6944 -88405.5002 -53214.6632 307.1912 -12100.2959 213.0474 454147.2808 7.6112 6.1158 SMD 2568000 -18.3894 -6.70197 -20.6166 0 -0 109.276 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2568000 -11777.3 -23.1617 206.213 -23.1617 -11615.7 49.7221 199.138 53.7168 -13124.4 GPRESSURE: 2568000 838.228 15.4091 154.706 -3.92357 870.392 -127.55 68.5817 -58.2414 -929.881 PRESSAVG: 2568000 551.056 -11.713 48.9107 -11.713 648.392 -99.6824 35.3989 -94.8346 -1144.27 GPRESSAVG: 2568000 552.621 -5.16783 53.0469 -8.29254 635.697 -99.9292 33.3455 -96.2245 -1144.74 TIMING: 2568000 CPU: 30016.2, 0.0229166/step Wall: 30016.2, 0.0229166/step, 29.8616 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2568000 6430.2549 12252.3041 4980.9205 249.8983 -113515.3000 1279.5691 0.5164 0.0000 34886.1919 -53435.6447 305.6511 -88321.8366 -53251.1011 307.9968 -12172.4903 259.5795 453708.9678 18.3915 14.5262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2568000 WRITING COORDINATES TO DCD FILE AT STEP 2568000 WRITING COORDINATES TO RESTART FILE AT STEP 2568000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2568000 FINISHED WRITING RESTART VELOCITIES SMD 2568100 -18.2321 -6.47057 -20.7886 0 -0 168.698 PRESSURE: 2568100 -11677.8 -37.0582 127 -37.0582 -11046.4 -413.805 117.526 -414.59 -13169.3 GPRESSURE: 2568100 457.509 -67.3892 123.645 60.4388 795.007 -273.632 18.3562 -340.566 -1179.35 PRESSAVG: 2568100 541.833 6.78662 81.067 6.78662 603.777 -103.559 73.8332 -99.6951 -1216.29 GPRESSAVG: 2568100 537.594 8.88337 82.8917 -1.02983 606.533 -109.127 82.3443 -102.346 -1210.04 ENERGY: 2568100 6382.0913 12119.0389 4992.4027 248.1469 -113101.2858 943.7976 0.8195 0.0000 34937.1995 -53477.7893 306.0980 -88414.9889 -53298.6707 307.4214 -11964.5076 24.3899 454970.7835 -23.5598 -21.9706 SMD 2568200 -18.2495 -6.4283 -20.6706 0 -0 127.361 PRESSURE: 2568200 -10945.5 -54.0552 238.724 -54.0552 -10895.8 -304.199 236.766 -300.118 -13314.1 GPRESSURE: 2568200 818.127 41.8467 139.071 9.34685 870.085 -130.66 64.8179 -184.39 -1500.35 PRESSAVG: 2568200 584.482 -78.0377 68.9897 -78.0377 707.265 -28.6828 60.1899 -27.1194 -1207.59 GPRESSAVG: 2568200 576.266 -80.2994 61.9021 -68.198 704.957 -22.5158 61.3337 -16.2773 -1203.33 ENERGY: 2568200 6332.5575 12177.4582 5003.0637 248.1033 -113533.9066 1232.2808 1.2321 0.0000 35110.5355 -53428.6755 307.6167 -88539.2110 -53241.4408 306.9182 -11718.4693 62.6201 454186.0820 28.0511 25.9645 SMD 2568300 -18.1717 -6.6113 -20.3184 0 -0 4.64918 PRESSURE: 2568300 -12117.4 -98.7327 101.557 -98.7327 -11376.5 -218.115 108.477 -216.134 -13614.7 GPRESSURE: 2568300 26.0992 129.11 150.794 -92.6531 548.18 -224.161 62.4885 -211.485 -1178.12 PRESSAVG: 2568300 519.039 -13.4332 213.006 -13.4332 712.43 -99.9757 214.372 -96.9483 -1164.37 GPRESSAVG: 2568300 540.98 0.28176 214.581 -15.3371 716.292 -94.9484 208.113 -106.656 -1171.61 ENERGY: 2568300 6468.9247 12176.8587 5007.2742 237.4896 -113398.3979 1167.4849 0.7357 0.0000 34989.0908 -53350.5393 306.5527 -88339.6301 -53158.9531 307.3207 -12369.5279 -201.2803 454151.5474 22.3650 28.5525 SMD 2568400 -18.1739 -6.46197 -20.0997 0 0 -71.6719 PRESSURE: 2568400 -11497.1 -40.5119 -60.1739 -40.5119 -11185.3 -207.201 -51.4758 -221.806 -13330.3 GPRESSURE: 2568400 852.622 -190.815 217.126 -107.171 1246.44 -264.866 -170.643 -174.514 -882.256 PRESSAVG: 2568400 579.355 -73.3455 69.9084 -73.3455 699.258 -23.9422 78.6092 -27.2455 -1329.58 GPRESSAVG: 2568400 576.528 -82.2831 68.0123 -73.5598 701.199 -29.2147 77.3095 -21.6682 -1315.86 ENERGY: 2568400 6331.8462 12219.2105 5027.1121 238.4081 -113576.0289 1378.4301 1.1030 0.0000 34962.8837 -53417.0350 306.3230 -88379.9188 -53235.2935 307.0387 -12004.2413 405.6038 454769.1883 -16.9877 -12.7117 SMD 2568500 -18.227 -6.0383 -20.1331 0 0 -60.4041 PRESSURE: 2568500 -12685.3 -47.0457 -59.8548 -47.0457 -11680.2 7.36214 -60.2972 -6.29644 -13355.6 GPRESSURE: 2568500 53.3991 38.3663 -75.3004 -291.96 605.285 99.095 -193.271 101.372 -1076.49 PRESSAVG: 2568500 492.226 -5.16907 85.57 -5.16907 684.952 -37.3524 88.9489 -50.9726 -1089.98 GPRESSAVG: 2568500 487.354 -4.7443 91.457 -19.8502 681.213 -37.9083 80.0074 -64.7724 -1096.9 ENERGY: 2568500 6344.3172 12296.3296 5047.2993 259.6602 -113572.9355 1256.2884 0.7866 0.0000 34988.7375 -53379.5167 306.5496 -88368.2543 -53194.2534 308.7615 -12573.7156 -139.2673 455595.0085 29.0676 23.8888 SMD 2568600 -18.9804 -5.65572 -20.6396 0 -0 115.206 PRESSURE: 2568600 -11720.2 -4.19041 -119.821 -4.19041 -11229.9 280.14 -112.549 266.929 -13034 GPRESSURE: 2568600 546.21 46.1709 -227.003 147.354 937.21 145.394 -205.625 136.491 -843.381 PRESSAVG: 2568600 413.709 -19.5455 31.1824 -19.5455 603.387 25.7717 34.8149 12.0018 -1079.31 GPRESSAVG: 2568600 415.901 -19.9265 29.0539 -5.8828 603.02 37.6461 47.163 19.7768 -1085.62 ENERGY: 2568600 6320.1980 12271.4129 5003.4499 234.6993 -113435.5821 1133.9051 1.0016 0.0000 35001.5907 -53469.3245 306.6622 -88470.9152 -53287.1966 307.8588 -11994.7441 213.3465 456147.4504 -20.7395 -22.2335 SMD 2568700 -18.9151 -5.97035 -20.7176 0 -0 141.958 PRESSURE: 2568700 -12062.8 -417.385 -52.4835 -417.385 -12055.3 -186.051 -42.7081 -191.891 -12279.2 GPRESSURE: 2568700 296.936 -310.118 118.586 -275.608 296.552 -98.5807 -52.6948 -127.565 -715.634 PRESSAVG: 2568700 454.552 -22.3563 -9.7549 -22.3563 661.648 72.0094 -1.46985 62.9066 -1069.68 GPRESSAVG: 2568700 453.664 -26.7875 -16.0213 -22.6472 657.515 57.7774 -1.99069 68.9265 -1063.37 ENERGY: 2568700 6346.2106 12115.9270 5047.6732 255.9139 -113427.6266 1284.5844 1.0301 0.0000 34965.8522 -53410.4351 306.3491 -88376.2873 -53224.1348 307.0760 -12132.4423 -40.7150 456211.3414 15.5072 15.9348 SMD 2568800 -18.4552 -5.8946 -19.6247 0 0 -238.056 PRESSURE: 2568800 -11812.6 213.58 -205.026 213.58 -12221.8 79.707 -192.239 59.7567 -13017.3 GPRESSURE: 2568800 598.806 34.8881 -229.439 47.743 260.295 157.862 -117.477 251.575 -997.813 PRESSAVG: 2568800 524.233 78.6737 38.161 78.6737 509.716 -30.6146 53.2733 -47.0868 -1069.22 GPRESSAVG: 2568800 522.122 76.475 40.7323 70.4271 509.156 -31.1625 50.4653 -46.967 -1074.44 ENERGY: 2568800 6408.8618 12205.0351 5027.0801 233.8497 -113756.2598 1397.6068 2.0837 0.0000 35068.2142 -53413.5285 307.2459 -88481.7427 -53228.6913 307.3520 -12350.5449 -46.2372 455892.8782 -11.7580 -14.3891 SMD 2568900 -17.919 -5.8063 -19.3588 0 0 -330.801 PRESSURE: 2568900 -11423.1 -96.9998 21.0118 -96.9998 -11481.5 -158.343 31.6013 -185.895 -12936.2 GPRESSURE: 2568900 592.337 -120.617 104.964 -5.26421 848.097 -199.269 -100.758 -121.329 -812.103 PRESSAVG: 2568900 599.295 152.039 36.1659 152.039 658.247 -24.515 50.2315 -49.1196 -1201.14 GPRESSAVG: 2568900 598.426 143.23 35.753 161.818 652.9 -13.5581 47.6848 -49.9836 -1201.08 ENERGY: 2568900 6422.5837 12186.9359 4992.0964 241.7120 -113728.7097 1399.3275 2.1980 0.0000 35131.8527 -53352.0036 307.8034 -88483.8563 -53165.3019 307.6431 -11946.9323 209.4433 455796.6663 18.8024 16.7481 SMD 2569000 -17.699 -5.17931 -19.8062 0 0 -175.695 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2569000 -11599.6 11.5739 -36.6731 11.5739 -11302.6 48.3707 -39.1466 19.3991 -12677.7 GPRESSURE: 2569000 410.752 -36.6659 1.30413 -16.0197 562.296 73.1577 -38.0718 -28.7211 -947.698 PRESSAVG: 2569000 423.404 55.8104 -5.98335 55.8104 682.437 -19.2123 -0.882301 -46.1051 -1174.02 GPRESSAVG: 2569000 431.504 61.77 -5.10655 61.8209 685.985 -22.2569 -0.870068 -43.7837 -1179.64 TIMING: 2569000 CPU: 30039.1, 0.0229435/step Wall: 30039.1, 0.0229435/step, 29.8903 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2569000 6320.4730 12218.8072 5032.9485 231.4531 -113449.4575 1108.8781 2.4618 0.0000 35189.4063 -53345.0296 308.3077 -88534.4359 -53161.2820 308.2694 -11859.9779 8.4500 455857.1120 -22.7281 -20.7162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2569000 WRITING COORDINATES TO DCD FILE AT STEP 2569000 WRITING COORDINATES TO RESTART FILE AT STEP 2569000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2569000 FINISHED WRITING RESTART VELOCITIES SMD 2569100 -18.4818 -5.80143 -20.2413 0 0 -24.9022 PRESSURE: 2569100 -11219.4 202.581 -167.121 202.581 -11425.1 -259.584 -169.021 -284.641 -12692 GPRESSURE: 2569100 913.811 62.2539 48.6404 86.9722 837.755 -211.919 133.89 -98.3774 -939.395 PRESSAVG: 2569100 463.674 179.92 -16.6461 179.92 558.239 -14.4682 -18.7355 -40.6739 -993.256 GPRESSAVG: 2569100 463.783 177.63 -16.4405 184.453 562.27 -13.3827 -6.75104 -34.9931 -992.2 ENERGY: 2569100 6327.9062 12082.7565 5051.4966 256.8188 -113508.0291 1267.0839 2.8465 0.0000 35213.8152 -53305.3054 308.5215 -88519.1206 -53118.5735 307.5178 -11778.8305 270.7235 455445.1644 9.5523 11.2842 SMD 2569200 -18.6543 -5.76246 -20.78 0 -0 161.881 PRESSURE: 2569200 -11290.6 291.202 138.568 291.202 -11997.4 58.1274 137.942 35.8609 -13076 GPRESSURE: 2569200 943.892 160.349 114.964 54.0745 408.375 12.233 41.3404 129.673 -910.26 PRESSAVG: 2569200 482.547 21.2071 -18.4359 21.2071 635.993 37.7214 -16.4156 12.6993 -1209.89 GPRESSAVG: 2569200 480.984 27.7293 -13.3899 0.876198 641.905 39.8275 -24.5013 3.85572 -1198.37 ENERGY: 2569200 6351.4021 12040.6526 5008.2095 257.1645 -113459.7218 1240.9460 2.3911 0.0000 35126.0942 -53432.8618 307.7530 -88558.9560 -53246.8725 307.3408 -12121.3047 147.3359 455193.6172 -30.4493 -25.1615 SMD 2569300 -19.1318 -5.92465 -20.6616 0 -0 120.422 PRESSURE: 2569300 -12080.2 163.212 76.4545 163.212 -11627.3 284.01 75.9578 256.13 -13181.8 GPRESSURE: 2569300 215.539 175.834 64.4668 -38.9544 505.097 16.3659 -124.332 -12.9186 -1050.97 PRESSAVG: 2569300 477.872 66.8213 2.20475 66.8213 753.966 -56.7322 1.78889 -80.4048 -1151.76 GPRESSAVG: 2569300 482.119 64.8059 -1.17226 75.0192 751.778 -64.1079 -2.1853 -85.5683 -1154.57 ENERGY: 2569300 6390.8884 12205.5092 4990.0037 236.7364 -113357.2790 1138.5507 2.4792 0.0000 35017.1795 -53375.9319 306.7987 -88393.1114 -53198.2155 307.4130 -12296.4195 -110.1116 455726.0600 26.6931 26.4425 SMD 2569400 -19.1423 -5.80329 -20.6535 0 -0 117.239 PRESSURE: 2569400 -12574.3 314.092 -41.2872 314.092 -11684.4 -154.912 -39.3873 -167.427 -13692.9 GPRESSURE: 2569400 6.93892 196.659 -193.623 261.809 579.68 -316.106 27.3689 -247.744 -1292.7 PRESSAVG: 2569400 551.25 121.257 -57.0691 121.257 695.184 -64.2871 -56.1821 -83.9984 -1228.59 GPRESSAVG: 2569400 552.123 114.663 -59.2152 127.376 686.699 -62.2781 -63.8157 -74.8853 -1232.91 ENERGY: 2569400 6275.8323 12248.8687 5033.3535 264.7179 -113333.3250 1099.9062 1.1418 0.0000 34973.7887 -53435.7158 306.4186 -88409.5045 -53250.9985 307.4442 -12650.5332 -235.3618 455923.2803 5.9486 1.9689 SMD 2569500 -18.9849 -5.66994 -20.4597 0 -0 49.584 PRESSURE: 2569500 -11785.9 631.63 51.6303 631.63 -11738.7 109.255 47.3942 104.661 -13226.7 GPRESSURE: 2569500 837.463 281.189 -81.3073 303.857 609.389 -13.1066 -139.647 40.7842 -1090.4 PRESSAVG: 2569500 599.321 81.9965 -84.8924 81.9965 630.947 -103.731 -86.4451 -112.37 -1233.97 GPRESSAVG: 2569500 586.866 95.6652 -87.5135 71.624 639.848 -108.049 -73.4794 -107.731 -1234.86 ENERGY: 2569500 6365.1813 12272.9403 5105.4267 254.8542 -113570.2823 1208.7774 1.3821 0.0000 34908.7137 -53453.0066 305.8484 -88361.7203 -53270.7264 307.7580 -12250.4296 118.8157 454186.2993 -1.2327 -2.7151 SMD 2569600 -18.9685 -6.02846 -20.2794 0 0 -13.422 PRESSURE: 2569600 -11867.9 338.765 -74.3608 338.765 -11846.3 -381.524 -70.6512 -394.346 -14114.9 GPRESSURE: 2569600 366.512 124.147 21.8759 -17.3926 88.0838 -209.683 -3.37953 -254.845 -1975.33 PRESSAVG: 2569600 595.633 157.171 13.1619 157.171 613.437 -75.7216 12.8351 -83.0821 -1209.63 GPRESSAVG: 2569600 601.885 149.136 14.0247 156.894 608.665 -67.1874 15.1242 -96.9047 -1214.88 ENERGY: 2569600 6367.3237 12157.6218 5014.6305 246.6570 -113358.3550 1126.8580 1.8838 0.0000 35090.4959 -53352.8845 307.4411 -88443.3803 -53169.7507 307.7501 -12609.7316 -506.9110 456666.3574 -0.1871 -1.4419 SMD 2569700 -18.65 -5.90857 -19.8045 0 0 -178.721 PRESSURE: 2569700 -11169.2 341.832 -260.531 341.832 -10829.7 -592.9 -251.233 -607.669 -13525.2 GPRESSURE: 2569700 892.414 60.1692 -197.236 159.262 1175.7 -305.212 -96.4463 -330.714 -1328.78 PRESSAVG: 2569700 607.871 97.8875 -43.4412 97.8875 795.13 -139.826 -36.7803 -153.47 -1348.79 GPRESSAVG: 2569700 599.557 99.95 -41.8318 98.2576 803.927 -149.76 -44.4222 -142.906 -1340.05 ENERGY: 2569700 6365.1089 12140.9280 4968.6004 248.2527 -113623.0990 1308.2224 0.8230 0.0000 35198.8800 -53392.2836 308.3907 -88591.1636 -53206.4247 307.9477 -11841.3822 246.4450 454853.2247 18.0715 21.1432 SMD 2569800 -17.9746 -5.55069 -19.5554 0 0 -265.615 PRESSURE: 2569800 -11282.6 263.453 -373.204 263.453 -11590.4 43.0324 -367.263 25.6591 -13311.4 GPRESSURE: 2569800 817.197 161.763 -160.424 167.553 748.828 54.214 -42.6837 78.3562 -1219.13 PRESSAVG: 2569800 563.438 148.118 -28.7091 148.118 672.111 -86.1816 -21.434 -105.739 -1227.41 GPRESSAVG: 2569800 568.86 150.817 -25.3108 152.852 668.526 -82.1766 -26.3152 -105.351 -1227.08 ENERGY: 2569800 6385.2625 12293.7258 4984.0529 261.0229 -113592.7289 1183.9267 1.3034 0.0000 35098.8911 -53384.5436 307.5147 -88483.4347 -53203.0257 308.4857 -12061.4583 115.6306 455267.3105 2.7138 3.4350 SMD 2569900 -17.508 -5.44133 -19.6354 0 0 -238.186 PRESSURE: 2569900 -11879.2 -211.07 17.0901 -211.07 -11352.1 312.709 18.5016 291.636 -13523.6 GPRESSURE: 2569900 561.671 -96.7575 27.945 -165.509 977.206 58.7726 -99.6196 -0.86187 -1436.02 PRESSAVG: 2569900 454.851 60.0491 -30.7142 60.0491 763.823 24.6899 -29.1208 5.56849 -1175.84 GPRESSAVG: 2569900 463.725 65.0903 -40.1221 59.7052 752.342 28.6651 -24.1668 -8.92984 -1175.06 ENERGY: 2569900 6303.0972 12195.1119 4985.7209 251.0982 -113640.9985 1403.5175 2.0264 0.0000 35041.4341 -53458.9923 307.0113 -88500.4264 -53270.6415 308.0277 -12251.6339 34.2867 455528.8396 14.2764 13.6699 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2570000 -17.7599 -5.29918 -19.8008 0 0 -181.078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2570000 -11571.2 115.182 13.852 115.182 -11075.5 -139.245 23.4066 -151.403 -13365.6 GPRESSURE: 2570000 596.828 192.351 -14.5312 178.411 793.211 -246.944 136.47 -179.314 -1365.09 PRESSAVG: 2570000 511.419 76.7407 27.7548 76.7407 817.81 -47.5699 34.2648 -64.8579 -1240.45 GPRESSAVG: 2570000 501.153 71.5317 24.6181 85.6905 832.193 -60.4729 34.7233 -55.0322 -1243.31 TIMING: 2570000 CPU: 30062.2, 0.0230368/step Wall: 30062.2, 0.0230368/step, 30.0055 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570000 6289.8484 12157.3698 5003.6825 261.0828 -113487.6589 1242.5007 0.8316 0.0000 35090.9929 -53441.3503 307.4455 -88532.3431 -53255.7753 307.4705 -12004.0777 8.3153 455612.9665 29.5943 30.0118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2570000 WRITING COORDINATES TO DCD FILE AT STEP 2570000 WRITING COORDINATES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART VELOCITIES SMD 2570100 -18.0699 -5.04646 -20.0866 0 0 -82.1155 PRESSURE: 2570100 -11772.6 135.862 195.872 135.862 -10549.5 -273 201.035 -278.009 -13129.9 GPRESSURE: 2570100 573.081 -39.582 -58.7783 191.36 1234.87 -312.269 185.176 -354.367 -863.231 PRESSAVG: 2570100 402.684 50.918 58.8295 50.918 772.936 -238.202 66.7974 -247.774 -1344.94 GPRESSAVG: 2570100 404.602 52.3356 58.7956 34.322 768.034 -226.555 59.6474 -249.304 -1344.93 ENERGY: 2570100 6255.0450 12106.4817 5028.6871 268.6328 -113549.5579 1339.5081 1.1001 0.0000 35122.7860 -53427.3169 307.7240 -88550.1030 -53246.4665 307.8174 -11817.3320 314.9080 454392.4243 -56.4400 -57.4326 SMD 2570200 -18.5663 -4.81878 -19.9856 0 0 -117.549 PRESSURE: 2570200 -11931.9 210.626 70.4848 210.626 -11197.7 -20.0436 79.4112 -36.2135 -13364.6 GPRESSURE: 2570200 455.178 28.2455 -59.0704 22.885 839.959 -105.953 -183.484 -32.7243 -1133.45 PRESSAVG: 2570200 487.699 118.224 -58.6347 118.224 902.624 -141.945 -55.8239 -151.38 -1281.18 GPRESSAVG: 2570200 494.987 117.168 -60.77 123.534 899.575 -136.091 -53.1223 -142.961 -1280.38 ENERGY: 2570200 6314.3500 12288.7232 5000.1360 241.3883 -113336.2356 1113.2028 0.9007 0.0000 34956.6981 -53420.8364 306.2688 -88377.5345 -53237.8077 307.6415 -12164.7095 53.8954 454979.2937 36.3795 38.0623 SMD 2570300 -18.5527 -5.11893 -20.2426 0 0 -28.6261 PRESSURE: 2570300 -11987.8 158.388 77.0728 158.388 -11739.4 266.474 78.8103 248.29 -13947 GPRESSURE: 2570300 429.27 -1.86536 -75.469 -5.17895 475.447 174.204 119.494 125.835 -1797.72 PRESSAVG: 2570300 512.404 127.53 -53.0918 127.53 769.988 24.6804 -43.6931 5.00003 -1342.52 GPRESSAVG: 2570300 505.417 132.213 -49.0548 115.733 777.209 12.8708 -38.9484 4.78513 -1340.14 ENERGY: 2570300 6349.6526 12132.1560 5001.3130 243.6652 -113270.6700 933.2993 0.7813 0.0000 35257.8766 -53351.9260 308.9076 -88609.8026 -53158.4352 307.5207 -12558.0607 -297.6686 455180.4985 -20.0414 -19.1728 SMD 2570400 -18.8523 -5.73085 -20.2362 0 0 -31.1952 PRESSURE: 2570400 -11468.9 195.847 -129.389 195.847 -11100.7 -393.553 -127.485 -408.504 -13226.8 GPRESSURE: 2570400 919.809 78.5944 -64.6477 215.356 864.315 -271.884 -115.656 -269.058 -1018.96 PRESSAVG: 2570400 511.861 20.7799 -78.7186 20.7799 755.286 -6.24617 -80.5357 -21.7346 -1315.29 GPRESSAVG: 2570400 511.272 27.5762 -66.8539 26.0465 758.27 -3.91644 -79.9206 -29.4974 -1322.33 ENERGY: 2570400 6297.8894 12152.2565 5006.0222 242.5326 -113609.7317 1265.6980 0.8957 0.0000 35347.4593 -53296.9779 309.6925 -88644.4372 -53115.4586 308.3922 -11932.1517 255.0536 454995.3329 -16.0463 -17.5946 SMD 2570500 -19.2988 -5.79817 -20.2837 0 0 -15.0518 PRESSURE: 2570500 -11799 206.347 252.237 206.347 -11578.7 64.6183 277.61 48.0321 -13477.3 GPRESSURE: 2570500 463.648 100.545 109.63 110.906 571.389 -9.75293 -86.2995 -21.3 -1153.28 PRESSAVG: 2570500 588.437 -20.5541 49.9897 -20.5541 780.113 -60.3188 57.3655 -76.1082 -1233.52 GPRESSAVG: 2570500 589.538 -23.6847 38.4691 -14.9467 766.012 -56.6047 65.0926 -76.637 -1219.75 ENERGY: 2570500 6327.8832 12258.2642 4975.9514 223.7196 -113288.0507 1120.4127 0.8138 0.0000 35165.9364 -53215.0695 308.1021 -88381.0059 -53031.6536 307.8417 -12284.9865 -39.4135 455617.9501 45.0085 45.2679 SMD 2570600 -19.1209 -5.92974 -20.075 0 0 -87.8944 PRESSURE: 2570600 -11543.4 -151.645 64.2309 -151.645 -11355.6 460.607 65.4522 455.969 -13660 GPRESSURE: 2570600 564.268 -85.3572 -54.3177 -152.141 776.873 151.333 -69.4859 73.0041 -1271.36 PRESSAVG: 2570600 571.367 -48.3891 6.80965 -48.3891 567.853 44.8451 13.9721 39.1589 -1103.99 GPRESSAVG: 2570600 567.994 -51.3838 15.3427 -39.8436 575.808 48.3014 2.02881 28.0926 -1110.48 ENERGY: 2570600 6328.2019 12218.3262 4989.8101 260.8213 -113016.4911 949.7601 0.4591 0.0000 35193.0928 -53076.0198 308.3400 -88269.1125 -52898.7664 308.9495 -12186.3560 23.2603 456101.2858 11.7427 11.1076 SMD 2570700 -18.9006 -5.60724 -20.0356 0 0 -101.941 PRESSURE: 2570700 -11215.9 -87.668 192.489 -87.668 -11670 130.49 192.703 119.828 -13165 GPRESSURE: 2570700 727.053 -36.6642 181.498 1.86832 524.964 -108.199 81.9032 -142.233 -1028.71 PRESSAVG: 2570700 614.6 34.9761 -14.5843 34.9761 678.513 -6.16993 -15.3861 -16.2998 -1225.77 GPRESSAVG: 2570700 617.249 29.2106 -14.8664 26.8438 673.264 -6.05267 -7.89511 -7.26638 -1230.16 ENERGY: 2570700 6309.8149 12351.6377 4995.1798 256.0330 -113401.4282 1226.0740 0.9282 0.0000 35212.2944 -53049.4661 308.5082 -88261.7605 -52868.5013 308.9368 -12016.9648 74.4366 456053.5171 22.4475 20.1188 SMD 2570800 -18.3805 -5.28684 -19.8289 0 0 -174.069 PRESSURE: 2570800 -11011.6 -149.323 -180.111 -149.323 -11388.6 122.501 -184.149 107.342 -13749 GPRESSURE: 2570800 729.543 -137.824 25.0377 -48.6228 778.848 -30.6583 -121.048 -42.2946 -1578.65 PRESSAVG: 2570800 735.418 -61.9196 61.9411 -61.9196 560.906 -57.5433 60.9787 -71.6172 -1328.75 GPRESSAVG: 2570800 724.761 -64.5305 62.594 -45.1081 566.359 -65.8987 62.2087 -73.115 -1323.69 ENERGY: 2570800 6286.1635 12230.7924 4954.1379 221.7652 -112993.2293 992.9873 1.3798 0.0000 35380.2026 -52925.8007 309.9793 -88306.0033 -52742.9843 309.2554 -12049.7332 -23.4203 455714.7162 -10.8077 -10.8563 SMD 2570900 -18.1015 -4.86108 -19.6185 0 0 -247.512 PRESSURE: 2570900 -11182.3 470.717 -138.904 470.717 -11162.7 -226.493 -143.203 -245.168 -13199.6 GPRESSURE: 2570900 738.385 360.906 -115.044 232.897 860.642 -38.7282 -48.4503 -231.493 -1221.71 PRESSAVG: 2570900 658.789 17.9535 -50.5343 17.9535 715.249 -4.86511 -53.3674 -22.1406 -1397.77 GPRESSAVG: 2570900 672.337 24.2341 -52.7893 2.5775 707.393 1.54492 -56.0319 -19.9121 -1398.93 ENERGY: 2570900 6259.5220 12312.5049 4987.2380 227.2061 -113019.5255 1089.4512 1.4215 0.0000 35251.3860 -52890.7958 308.8507 -88142.1818 -52705.5681 310.0792 -11848.1996 125.7712 455167.3450 -7.9115 -6.3987 SMD 2571000 -18.908 -5.1636 -19.8469 0 0 -168.521 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2571000 -11247.8 166.505 -9.32694 166.505 -11231.8 -132.23 -5.32732 -144.373 -13546.1 GPRESSURE: 2571000 1006.53 236.925 79.3842 183.961 830.199 -58.0745 9.23585 54.228 -1496.13 PRESSAVG: 2571000 721.532 32.047 -86.143 32.047 671.95 -88.5515 -86.6026 -104.196 -1368.99 GPRESSAVG: 2571000 728.222 19.3225 -85.4569 30.115 678.182 -82.8658 -88.4035 -108.571 -1375.22 TIMING: 2571000 CPU: 30085.1, 0.0229598/step Wall: 30085.1, 0.0229598/step, 29.8987 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2571000 6326.8278 12309.6988 4994.7830 254.5585 -113407.2649 1278.2919 1.4295 0.0000 35329.6589 -52912.0165 309.5365 -88241.6754 -52720.7070 309.1581 -12008.5638 113.5309 455191.8245 8.1626 10.3965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2571000 WRITING COORDINATES TO DCD FILE AT STEP 2571000 WRITING COORDINATES TO RESTART FILE AT STEP 2571000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2571000 FINISHED WRITING RESTART VELOCITIES SMD 2571100 -19.13 -5.68864 -20.2411 0 0 -31.9429 PRESSURE: 2571100 -12321.6 -259.26 -390.634 -259.26 -11689 -143.455 -399.054 -144.45 -13850.7 GPRESSURE: 2571100 206.484 -157.862 -227.315 -37.4686 468.035 111.623 -177.8 -159.276 -1568.54 PRESSAVG: 2571100 607.271 46.7231 -52.7587 46.7231 649.505 -63.4515 -42.4863 -73.7534 -1347.97 GPRESSAVG: 2571100 595.66 61.0587 -52.0847 51.1909 660.741 -72.1411 -45.7555 -72.7255 -1340.36 ENERGY: 2571100 6393.0242 12244.9446 5030.8348 265.0193 -112957.3803 829.9853 1.5452 0.0000 35306.4929 -52885.5341 309.3335 -88192.0270 -52701.2906 309.9194 -12620.4531 -298.0057 455788.8323 -30.3975 -27.9870 SMD 2571200 -19.065 -5.48802 -20.3668 0 -0 11.4051 PRESSURE: 2571200 -11571.9 -327.015 -193.077 -327.015 -11785.3 -107.708 -197.947 -116.768 -13689.9 GPRESSURE: 2571200 986.244 -192.047 72.6588 -436.897 834.034 -155.802 -153.089 -86.7613 -1182.73 PRESSAVG: 2571200 654.971 -31.7169 -116.554 -31.7169 647.785 -55.8704 -122.939 -65.0381 -1289.22 GPRESSAVG: 2571200 665.475 -33.6038 -115.687 -22.0655 632.497 -50.7617 -122.945 -66.1687 -1288.55 ENERGY: 2571200 6368.1619 12318.6745 4983.7739 243.4914 -113451.2142 1273.0086 1.8795 0.0000 35345.8423 -52916.3820 309.6783 -88262.2244 -52730.8371 309.3451 -12349.0486 212.5164 454266.5110 4.5106 3.1396 LDB: ============= START OF LOAD BALANCING ============== 30097.4 LDB: ============== END OF LOAD BALANCING =============== 30097.4 SMD 2571300 -19.0056 -5.16842 -20.2397 0 0 -33.1146 PRESSURE: 2571300 -11741.2 -173.759 45.2667 -173.759 -11653.5 -154.47 47.9218 -159.781 -13309.6 GPRESSURE: 2571300 831.379 -140.097 200.618 -258.363 819.492 -261.361 198.019 -93.8652 -1157.94 PRESSAVG: 2571300 673.924 -11.6131 -92.9788 -11.6131 568.331 -104.958 -96.404 -110.157 -1200.21 GPRESSAVG: 2571300 665.971 -9.63328 -96.2108 -11.9893 570.123 -109.484 -95.1554 -102.213 -1207.81 ENERGY: 2571300 6245.5693 12341.7569 4961.1719 268.1201 -113073.5100 1089.6949 3.0883 0.0000 35216.2984 -52947.8103 308.5433 -88164.1087 -52770.7451 309.7924 -12234.7709 164.3106 454775.6691 14.0165 9.4287 LDB: ============= START OF LOAD BALANCING ============== 30099.7 LDB: TIME 30099.7 LOAD: AVG 1.5044 MAX 1.54847 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22508 LDB: TIME 30099.7 LOAD: AVG 1.5044 MAX 1.54847 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22508 LDB: ============== END OF LOAD BALANCING =============== 30099.7 SMD 2571400 -18.6486 -4.81702 -20.1197 0 0 -75.1367 PRESSURE: 2571400 -11596.6 -71.4799 -306.301 -71.4799 -11904.3 -515.031 -301.326 -524.263 -13886.7 GPRESSURE: 2571400 649.927 -67.2234 -224.47 -176.211 876.596 -282.161 -177.777 -269.857 -1735.1 PRESSAVG: 2571400 638.793 -2.33926 -101.116 -2.33926 651.299 1.08914 -93.6145 -5.36922 -1274.98 GPRESSAVG: 2571400 631.733 -0.918397 -99.3995 -10.877 652.664 9.01672 -88.1444 -6.94517 -1274 ENERGY: 2571400 6404.6192 12173.2936 5013.8714 256.0958 -113325.0255 1335.9844 3.3843 0.0000 35175.7305 -52962.0463 308.1879 -88137.7768 -52781.2865 309.5197 -12462.5285 -69.5242 454865.2339 5.0380 3.4654 SMD 2571500 -18.5296 -4.59675 -19.9211 0 0 -144.468 PRESSURE: 2571500 -11427 -37.4403 -132.789 -37.4403 -11417 -121.958 -123.905 -139.497 -13283.7 GPRESSURE: 2571500 706.861 -40.5502 -104.223 95.069 834.571 -55.875 -92.0003 -16.7899 -1480.18 PRESSAVG: 2571500 654.813 -53.077 -212.224 -53.077 749.466 -36.2193 -206.382 -51.2588 -1336.32 GPRESSAVG: 2571500 661.897 -55.7658 -211.401 -51.146 740.209 -44.6624 -205.745 -51.9081 -1337.27 ENERGY: 2571500 6415.5224 12196.8957 5011.5996 259.1517 -113107.5942 1069.7664 3.3751 0.0000 35152.6792 -52998.6041 307.9859 -88151.2833 -52820.8345 309.5711 -12042.5832 20.4181 455085.7472 22.6535 21.6110 SMD 2571600 -18.8493 -4.87207 -20.1871 0 0 -52.4242 PRESSURE: 2571600 -11442.5 201.542 19.8244 201.542 -11441.2 159.28 26.1594 148.225 -13635.7 GPRESSURE: 2571600 551.831 223.477 -16.8786 150.516 757.174 152.998 -272.104 90.975 -1652.35 PRESSAVG: 2571600 675.316 41.1408 -115.884 41.1408 749.86 -78.0942 -101.579 -100.188 -1409.23 GPRESSAVG: 2571600 671.974 39.9127 -107.91 43.531 756.34 -78.9689 -109.49 -101.31 -1404.67 ENERGY: 2571600 6255.9859 12184.3302 5068.7660 231.9837 -113365.9866 1112.8296 2.3448 0.0000 35395.4698 -53114.2766 310.1131 -88509.7464 -52927.7727 309.0196 -12173.1256 -114.4494 454798.8026 5.3164 7.8804 SMD 2571700 -18.6383 -4.519 -20.4874 0 -0 51.5625 PRESSURE: 2571700 -11039 -114.136 25.0797 -114.136 -10922.3 -321.136 34.668 -328.658 -13566.3 GPRESSURE: 2571700 880.896 13.0481 -70.9279 -84.6034 1141.52 -278.749 -120.277 -158.209 -1289.06 PRESSAVG: 2571700 565.553 0.0315591 -110.415 0.0315591 791.405 -196.659 -108.637 -203.86 -1388.52 GPRESSAVG: 2571700 569.922 7.76975 -110.622 -6.24967 798.94 -203.834 -103.462 -192.227 -1388.34 ENERGY: 2571700 6307.0044 12247.1048 5044.6347 243.6082 -113456.8077 1311.0937 0.7302 0.0000 35103.1772 -53199.4545 307.5522 -88302.6317 -53022.5515 308.4455 -11842.5441 244.4535 454739.5122 -10.5197 -6.4918 SMD 2571800 -18.5196 -4.69299 -20.2548 0 0 -29.5978 PRESSURE: 2571800 -11407.1 -286.644 308.615 -286.644 -11626.3 -581.464 306.367 -571.361 -14058.7 GPRESSURE: 2571800 497.089 -322.103 143.45 -94.7002 374.695 -262.664 293.79 -190.35 -1604.96 PRESSAVG: 2571800 577.733 -50.0303 -37.1164 -50.0303 798.585 -79.8997 -37.1717 -74.6546 -1360.54 GPRESSAVG: 2571800 578.558 -64.7035 -45.6713 -45.3557 798.273 -63.6887 -33.3428 -77.3074 -1355.97 ENERGY: 2571800 6405.2646 12231.9659 5030.4450 247.9988 -113340.4458 1131.0839 0.7619 0.0000 35180.9790 -53111.9468 308.2339 -88292.9257 -52932.0321 309.2768 -12364.0513 -244.3919 455843.5547 5.2592 6.9530 SMD 2571900 -18.8199 -5.26559 -19.6041 0 0 -255.999 PRESSURE: 2571900 -11942.6 201.682 -258.645 201.682 -10996.6 -449.282 -248.104 -448.904 -13834 GPRESSURE: 2571900 632.002 97.5152 73.0446 228.293 1100.97 -272.37 -59.8733 -273.361 -1455.98 PRESSAVG: 2571900 470.578 -56.5498 -42.0501 -56.5498 709.105 -151.206 -38.2631 -143.352 -1319.3 GPRESSAVG: 2571900 475.718 -46.3781 -42.0764 -69.9285 706.825 -148.4 -46.7292 -148.843 -1323.9 ENERGY: 2571900 6367.6904 12211.1448 4989.3076 241.6791 -113390.6929 1162.6334 0.8682 0.0000 35233.9730 -53183.3965 308.6982 -88417.3695 -53006.5247 309.3874 -12257.7156 92.3301 455757.2849 -46.5382 -47.1207 SMD 2572000 -18.9991 -5.27757 -20.1465 0 0 -67.9248 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2572000 -12258.7 30.7634 14.2455 30.7634 -11617.3 -259.568 29.8271 -268.107 -14049.8 GPRESSURE: 2572000 229.021 11.9433 84.2172 89.8677 591.059 -93.1585 0.438101 135.054 -1530.2 PRESSAVG: 2572000 502.915 -73.251 -21.7695 -73.251 911.573 -129.863 -10.833 -132.321 -1435.68 GPRESSAVG: 2572000 497.57 -83.9171 -13.9185 -57.3351 911.814 -129.163 -8.06204 -128.778 -1435.66 TIMING: 2572000 CPU: 30108, 0.0229033/step Wall: 30108, 0.0229033/step, 29.8189 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2572000 6287.3214 12245.5720 5064.8594 245.1084 -113271.0661 1119.5735 1.3918 0.0000 35076.2123 -53231.0273 307.3160 -88307.2396 -53045.0416 309.3788 -12641.9358 -236.7068 455803.6780 -7.0642 -8.7572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2572000 WRITING COORDINATES TO DCD FILE AT STEP 2572000 WRITING COORDINATES TO RESTART FILE AT STEP 2572000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2572000 FINISHED WRITING RESTART VELOCITIES SMD 2572100 -19.0657 -5.47772 -20.3475 0 -0 1.58041 PRESSURE: 2572100 -11926.4 149.232 -171.69 149.232 -11927.9 -313.149 -161.461 -326.056 -13620 GPRESSURE: 2572100 368.338 27.5024 -138.64 -11.1634 443.074 -199.866 46.5638 11.9306 -1438.98 PRESSAVG: 2572100 565.009 -16.2634 25.0745 -16.2634 674.506 -34.3904 38.2847 -45.1926 -1194.69 GPRESSAVG: 2572100 558.343 -9.93721 29.6006 -23.5286 668.394 -52.4627 34.1068 -50.2952 -1198.87 ENERGY: 2572100 6324.3997 12061.7020 5110.6447 243.5129 -113174.4830 1027.9145 1.0192 0.0000 35257.7582 -53147.5319 308.9065 -88405.2900 -52962.7887 308.7107 -12491.4485 -209.1891 455845.1168 14.9412 9.2887 SMD 2572200 -19.1651 -5.5452 -20.6115 0 -0 92.9343 PRESSURE: 2572200 -12071.5 99.8095 352.085 99.8095 -11169 -306.988 355.071 -332.147 -13758.9 GPRESSURE: 2572200 458.574 -60.2165 297.768 43.2907 922.68 -403.546 177.607 -151.728 -1669.79 PRESSAVG: 2572200 608.029 93.3766 -68.0691 93.3766 687.564 -103.476 -63.1549 -124.161 -1354.11 GPRESSAVG: 2572200 605.153 91.4569 -75.5049 87.8589 690.233 -99.0485 -59.586 -118.811 -1346.94 ENERGY: 2572200 6358.7161 12222.9852 4977.8244 229.7922 -113322.8374 1086.0963 1.3695 0.0000 35147.5589 -53298.4948 307.9411 -88446.0538 -53110.2029 308.8012 -12333.1336 -96.1773 454754.1499 -19.5058 -17.1848 SMD 2572300 -18.9628 -5.51315 -20.9399 0 -0 206.653 PRESSURE: 2572300 -11994.7 -92.6803 173.139 -92.6803 -11448.2 144.178 174.044 126.101 -13225.4 GPRESSURE: 2572300 432.181 -168.242 146.044 -147.931 620.632 -90.7923 71.8083 -119.993 -1037.52 PRESSAVG: 2572300 510.256 -11.6947 -43.0996 -11.6947 745.137 -54.0733 -46.1168 -76.5092 -1306.57 GPRESSAVG: 2572300 514.365 -11.8066 -47.3823 -12.4568 749.927 -47.6968 -65.1715 -76.3425 -1309.03 ENERGY: 2572300 6321.3788 12199.7279 5048.8943 259.0789 -113169.3729 993.5921 1.6569 0.0000 35091.1465 -53253.8975 307.4468 -88345.0440 -53069.5076 308.6483 -12222.7795 5.0968 455777.2766 -17.0573 -14.9115 SMD 2572400 -18.6214 -5.48414 -20.7212 0 -0 130.333 PRESSURE: 2572400 -11557.9 353.905 -246.842 353.905 -11265.5 649.89 -240.96 640.155 -12857.8 GPRESSURE: 2572400 721.958 207.935 -129.524 280.844 689.078 366.775 -7.22289 507.689 -1013.04 PRESSAVG: 2572400 558.676 17.8488 -9.19095 17.8488 623.942 -52.7001 -4.6522 -67.1035 -1179.93 GPRESSAVG: 2572400 561.776 24.7506 -10.0909 16.7086 622.464 -59.9871 5.12462 -59.4182 -1186.42 ENERGY: 2572400 6349.8046 12138.0913 5008.7451 250.3325 -113097.2035 1009.9787 2.4410 0.0000 35210.2705 -53127.5396 308.4905 -88337.8102 -52940.0629 307.8437 -11893.7269 132.6641 456033.7042 0.8965 -0.7277 SMD 2572500 -18.225 -5.85413 -20.7328 0 -0 134.028 PRESSURE: 2572500 -11606.8 -12.0862 22.2976 -12.0862 -11258 272.831 21.3614 266.485 -13176.7 GPRESSURE: 2572500 526.193 -28.9799 23.5517 37.5742 816.471 -4.34089 110.85 178.791 -1188.93 PRESSAVG: 2572500 535.928 38.902 -20.1628 38.902 669.58 43.2216 -19.4067 34.8553 -1301.04 GPRESSAVG: 2572500 539.404 33.5592 -15.151 49.5146 667.08 40.2729 0.0171295 19.9941 -1293.46 ENERGY: 2572500 6378.8566 12279.2137 5087.9926 235.7641 -113289.2829 1147.1689 1.2155 0.0000 35095.4610 -53063.6105 307.4846 -88159.0715 -52882.9786 308.6341 -12013.8118 51.2449 456099.9771 -31.8431 -28.9938 SMD 2572600 -17.9596 -5.79339 -20.4814 0 -0 46.3567 PRESSURE: 2572600 -11937.6 -211.879 -425.132 -211.879 -12444 168.755 -431.571 160.151 -13035.4 GPRESSURE: 2572600 310.118 -98.2682 -66.6549 -214.966 262.753 53.0462 -400.174 189.822 -1238.68 PRESSAVG: 2572600 589.451 25.8882 -65.9663 25.8882 668.573 79.6849 -71.0582 70.9194 -1251.83 GPRESSAVG: 2572600 583.959 26.6455 -67.273 22.1805 670.8 91.0206 -72.9237 79.1821 -1251.98 ENERGY: 2572600 6351.0266 12308.6696 5071.4360 256.0302 -113504.4083 1321.6975 1.3983 0.0000 35143.2922 -53050.8580 307.9037 -88194.1502 -52869.5667 308.7961 -12472.3325 -221.9360 455634.9649 2.0657 0.9262 SMD 2572700 -18.0324 -5.59592 -20.4222 0 -0 25.4395 PRESSURE: 2572700 -11560.9 70.0683 -92.4097 70.0683 -11811 25.3869 -89.5286 15.7293 -13500.8 GPRESSURE: 2572700 781.323 58.6078 -137.522 161.224 717.068 -36.7289 -115.281 -70.6994 -1339.53 PRESSAVG: 2572700 571.142 -18.3884 -29.4077 -18.3884 723.629 104.315 -31.9849 98.4585 -1278.61 GPRESSAVG: 2572700 578.703 -24.4948 -28.9677 -13.4989 721.294 96.2695 -44.8911 101.302 -1274.98 ENERGY: 2572700 6397.8096 12308.5599 5016.1181 247.5665 -113475.0952 1279.7139 1.6828 0.0000 35153.8607 -53069.7836 307.9963 -88223.6443 -52893.7529 309.0159 -12290.8894 52.9522 454876.2983 5.3882 8.3380 SMD 2572800 -17.8687 -5.75659 -20.1147 0 0 -81.7293 PRESSURE: 2572800 -11664.7 -186.748 251.279 -186.748 -11745.8 77.1669 247.891 73.2544 -13367.4 GPRESSURE: 2572800 714.404 -55.9721 97.0911 -101.245 556.881 104.116 358.95 -128.385 -1226.8 PRESSAVG: 2572800 609.681 -34.1164 -75.9123 -34.1164 725.677 -56.0837 -74.1015 -63.1933 -1326.28 GPRESSAVG: 2572800 604.575 -33.5782 -73.4721 -36.5064 726.43 -47.3019 -64.5664 -77.8891 -1329.56 ENERGY: 2572800 6435.9738 12241.0897 5024.3661 255.6763 -113415.1440 1214.6836 1.6053 0.0000 35206.9458 -53034.8035 308.4614 -88241.7492 -52855.4923 309.3689 -12259.3039 14.8270 454647.9298 3.0263 0.4820 SMD 2572900 -17.3316 -5.83699 -19.9723 0 0 -131.549 PRESSURE: 2572900 -11493.1 373.763 -160.098 373.763 -10995.3 203.216 -161.45 200.312 -13438.7 GPRESSURE: 2572900 641.879 302.46 -85.4233 466.007 1147.78 -43.8253 -98.6652 170.77 -1414.01 PRESSAVG: 2572900 498.305 36.5323 -66.6324 36.5323 664.574 -39.757 -67.8221 -40.357 -1297.29 GPRESSAVG: 2572900 498.656 42.772 -65.3536 41.3971 666.32 -51.9198 -74.9133 -31.5559 -1302.5 ENERGY: 2572900 6348.4139 12037.1496 5097.3056 255.0421 -113367.4056 1309.3283 0.7823 0.0000 35218.8674 -53100.5163 308.5658 -88319.3837 -52915.0320 309.0322 -11975.6833 125.2165 455138.8473 -44.8039 -45.8409 SMD 2573000 -17.5137 -6.31855 -19.9182 0 0 -150.711 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2573000 -11808.1 -478.26 -81.4412 -478.26 -11211.5 223.747 -85.4179 221.787 -13194.7 GPRESSURE: 2573000 623.951 -384.174 205.952 -256.041 733.984 158.647 173.327 129.38 -1241.61 PRESSAVG: 2573000 552.713 -23.324 -74.1813 -23.324 699.495 -62.4605 -76.8548 -66.0462 -1337.07 GPRESSAVG: 2573000 549.325 -17.1142 -69.4685 -37.8785 694.825 -65.7947 -76.6336 -62.7824 -1336.44 TIMING: 2573000 CPU: 30131, 0.022967/step Wall: 30131, 0.022967/step, 29.8954 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2573000 6332.8364 12171.9604 4965.8284 240.0184 -113672.7208 1388.9225 1.2980 0.0000 35436.1216 -53135.7352 310.4693 -88571.8568 -52950.3068 309.6034 -12071.4047 38.7755 455395.0421 -28.2887 -30.7623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2573000 WRITING COORDINATES TO DCD FILE AT STEP 2573000 WRITING COORDINATES TO RESTART FILE AT STEP 2573000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2573000 FINISHED WRITING RESTART VELOCITIES SMD 2573100 -17.1589 -6.25505 -20.0154 0 0 -117.296 PRESSURE: 2573100 -11732 -86.3786 -199.34 -86.3786 -11464.6 -21.3229 -202.638 -22.752 -12778.5 GPRESSURE: 2573100 457.813 -68.7335 -141.489 -123.504 680.624 -156.028 -35.2622 -23.0993 -925.467 PRESSAVG: 2573100 602.883 -56.6275 -40.1459 -56.6275 616.173 -65.3126 -42.6746 -70.5505 -1213.46 GPRESSAVG: 2573100 606.451 -63.198 -55.7308 -52.3289 620.248 -43.4439 -38.2531 -68.275 -1208.22 ENERGY: 2573100 6292.6582 12237.1474 5023.7863 229.2391 -113305.3265 1272.5511 0.7437 0.0000 35113.8610 -53135.3397 307.6458 -88249.2007 -52945.7164 309.4653 -11991.6786 70.9899 455353.0212 1.8664 6.1599 SMD 2573200 -17.8544 -5.688 -19.905 0 0 -155.964 PRESSURE: 2573200 -11863.5 112.808 155.584 112.808 -11174.6 -324.23 148.87 -325.601 -12684.3 GPRESSURE: 2573200 821.665 34.4784 30.9489 73.179 690.669 -84.9104 227.204 -222.873 -758.134 PRESSAVG: 2573200 470.719 8.05983 -96.2904 8.05983 574.485 -131.694 -102.245 -131.177 -1028.05 GPRESSAVG: 2573200 475.372 11.8035 -91.7936 12.5125 578.682 -133.93 -95.5557 -139.896 -1023.85 ENERGY: 2573200 6340.0049 12129.3284 5018.7957 252.2996 -113342.9202 1100.7068 0.9305 0.0000 35396.5485 -53104.3057 310.1225 -88500.8542 -52921.5568 309.2524 -11907.4694 251.3997 455014.3400 5.7163 10.0675 SMD 2573300 -18.5388 -5.06196 -20.1194 0 0 -81.838 PRESSURE: 2573300 -11671.9 -260.294 -386.431 -260.294 -12007.2 -89.0501 -389.107 -101.043 -13618.5 GPRESSURE: 2573300 582.963 -182.075 -307.799 -17.234 441.844 -265.682 -285.224 -204.905 -1317.59 PRESSAVG: 2573300 594.701 10.3858 -75.2478 10.3858 525.887 -148.161 -79.8087 -154.107 -1045.27 GPRESSAVG: 2573300 593.435 11.6491 -65.181 4.7887 529.345 -150.85 -86.5386 -153.531 -1050.79 ENERGY: 2573300 6336.2683 12251.5240 4982.3491 241.0918 -113265.4608 1104.9709 1.7499 0.0000 35153.4042 -53194.1028 307.9923 -88347.5070 -53010.2776 309.4605 -12432.5297 -97.5936 454848.0293 25.1045 23.9956 SMD 2573400 -18.3089 -5.56714 -19.9099 0 0 -154.965 PRESSURE: 2573400 -11077.2 142.546 7.52326 142.546 -11692.9 -375.182 6.15585 -386.141 -13278.4 GPRESSURE: 2573400 1090.84 216.461 -24.5071 174.787 649.183 -223.887 -72.0742 -152.103 -1235.71 PRESSAVG: 2573400 747.622 -12.9629 -47.8708 -12.9629 523.79 -141.573 -50.0875 -154.771 -1319.65 GPRESSAVG: 2573400 735.171 -17.2133 -59.1627 -12.7027 514.959 -155.091 -53.4442 -151.56 -1312.1 ENERGY: 2573400 6355.4859 12269.6486 5060.6690 249.5373 -113438.3783 1289.0958 0.8187 0.0000 35048.0093 -53165.1138 307.0689 -88213.1231 -52985.3699 309.2027 -12016.1586 168.1046 455425.9898 -16.0801 -20.6569 SMD 2573500 -17.8318 -5.89761 -20.1034 0 0 -88.1099 PRESSURE: 2573500 -11403.2 -124.508 14.8042 -124.508 -12209.9 -199.598 15.0711 -213.305 -13883.5 GPRESSURE: 2573500 807.934 -2.81095 130.428 -232.657 107.098 -274.892 109.476 -178.053 -1479.8 PRESSAVG: 2573500 747.621 80.4641 -35.1665 80.4641 537.522 -214.041 -37.2964 -228.972 -1258.65 GPRESSAVG: 2573500 758.733 86.5093 -33.4115 82.9082 534.512 -206.763 -26.1233 -226.725 -1263.94 ENERGY: 2573500 6378.2854 12206.8212 5033.8314 246.1788 -113178.8508 1119.7739 0.4422 0.0000 34989.8881 -53203.6298 306.5596 -88193.5179 -53020.5940 308.0486 -12498.8909 -188.2554 456496.1575 8.8325 9.7700 SMD 2573600 -17.7441 -6.02361 -19.7927 0 0 -196.379 PRESSURE: 2573600 -10721.4 -74.9414 -239.964 -74.9414 -11140.6 -238.186 -240.493 -254.898 -13096.9 GPRESSURE: 2573600 1384.75 -133.678 -16.4715 -58.4543 1383.13 -322.195 -237.803 -293.566 -960.3 PRESSAVG: 2573600 760.981 -11.6269 -44.4136 -11.6269 551.416 -138.181 -43.5463 -156.078 -1336.18 GPRESSAVG: 2573600 751.883 -19.837 -40.3471 -2.41738 558.871 -138.549 -59.27 -164.104 -1336.41 ENERGY: 2573600 6312.7258 12355.1263 5016.6488 247.3414 -113762.4675 1533.2173 0.5252 0.0000 35095.2115 -53201.6712 307.4824 -88296.8827 -53012.4426 307.5655 -11652.9591 602.5263 455005.7766 -7.9280 -8.5511 SMD 2573700 -17.1832 -6.28951 -19.4633 0 0 -311.15 PRESSURE: 2573700 -11918.5 537.655 -181.85 537.655 -11345.8 -283.404 -178.97 -296.313 -13607.5 GPRESSURE: 2573700 163.909 331.823 -276.985 183.988 625.146 -190.503 -178.874 -227.578 -1528.29 PRESSAVG: 2573700 770.245 83.4239 59.2532 83.4239 529.572 -150.025 61.1879 -165.315 -1164.26 GPRESSAVG: 2573700 771.039 87.3732 50.7968 69.2949 524.26 -141.483 64.0071 -149.729 -1163.95 ENERGY: 2573700 6356.8751 12170.8023 5024.0200 252.3510 -113451.9410 1403.2216 0.5971 0.0000 35037.7940 -53206.2800 306.9794 -88244.0741 -53016.8016 307.6146 -12290.6046 -246.4116 456084.9871 45.1845 43.7840 SMD 2573800 -17.2963 -6.25641 -20.1574 0 0 -70.368 PRESSURE: 2573800 -11439.4 169.517 -38.8141 169.517 -12120 -416.428 -38.4572 -424.255 -12869.8 GPRESSURE: 2573800 513.411 216.755 129.7 131.447 251.291 -322.345 138.991 -366.386 -1001.3 PRESSAVG: 2573800 652.624 66.2222 -17.6688 66.2222 471.569 -108.112 -17.5608 -119.333 -1114.4 GPRESSAVG: 2573800 651.92 64.2763 -6.51071 62.6659 473.957 -106.571 -14.6485 -132.21 -1110.47 ENERGY: 2573800 6373.4368 12136.1507 5069.2817 244.5216 -113404.3358 1186.0175 0.6681 0.0000 35268.7807 -53125.4787 309.0031 -88394.2594 -52940.8755 307.9296 -12143.0570 -78.8652 456814.0585 3.2640 5.1366 SMD 2573900 -17.4232 -6.5717 -20.4902 0 -0 44.8854 PRESSURE: 2573900 -11542.7 -253.877 -256.967 -253.877 -11787.8 -194.629 -262.186 -203.296 -13428.7 GPRESSURE: 2573900 372.37 -46.6575 83.0587 -25.7797 427.924 47.3673 2.96598 -62.6631 -1386.65 PRESSAVG: 2573900 622.397 44.8942 79.0963 44.8942 629.174 -136.226 77.6974 -147.733 -1237.35 GPRESSAVG: 2573900 630.661 49.863 64.796 61.0021 627.817 -138.489 83.4764 -137.853 -1240.19 ENERGY: 2573900 6355.0687 12243.4190 5082.9251 243.1172 -113403.3322 1303.3400 0.7804 0.0000 34995.1357 -53179.5461 306.6056 -88174.6818 -52998.7651 308.9604 -12253.0713 -195.4531 455599.8410 4.7394 6.0945 SMD 2574000 -16.8745 -6.27153 -20.4164 0 -0 18.8929 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2574000 -11976.5 -10.271 367.319 -10.271 -12072 -337.108 362.714 -342.615 -13427.4 GPRESSURE: 2574000 465.827 113.896 272.253 -34.4073 288.168 -54.2786 224.213 -133.877 -1448.58 PRESSAVG: 2574000 632.415 68.6829 34.8262 68.6829 590.264 -134.642 29.2602 -141.317 -1223.35 GPRESSAVG: 2574000 629.096 69.7364 38.3059 62.7884 597.502 -131.622 16.4158 -146.555 -1215.37 TIMING: 2574000 CPU: 30153.9, 0.0228821/step Wall: 30153.9, 0.0228821/step, 29.7785 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2574000 6371.4165 12071.1612 5168.5484 225.9302 -113448.4799 1200.0965 1.6348 0.0000 35221.3457 -53188.3465 308.5875 -88409.6922 -52997.2437 308.8823 -12491.9833 -231.5289 455159.3935 -0.2251 3.7435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2574000 WRITING COORDINATES TO DCD FILE AT STEP 2574000 WRITING COORDINATES TO RESTART FILE AT STEP 2574000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2574000 FINISHED WRITING RESTART VELOCITIES SMD 2574100 -16.8981 -6.18717 -20.1214 0 0 -83.9396 PRESSURE: 2574100 -11678.9 -9.58166 49.3279 -9.58166 -11962.3 177.892 42.7347 169.17 -13098.9 GPRESSURE: 2574100 799.833 8.50112 -116.336 -58.3491 512.149 197.746 -122.286 182.988 -1055.4 PRESSAVG: 2574100 662.257 -4.58541 0.919259 -4.58541 561.86 -171.819 -2.77295 -179.826 -1179.44 GPRESSAVG: 2574100 666.043 -0.952183 5.37699 -13.6397 560.159 -168.566 3.47316 -185.588 -1189.82 ENERGY: 2574100 6380.6606 12210.4912 5003.7781 252.7241 -113451.0489 1161.1268 1.2264 0.0000 35212.3687 -53228.6730 308.5089 -88441.0417 -53049.9378 308.8790 -12246.7220 85.5273 455256.2821 14.8921 12.1257 SMD 2574200 -16.973 -6.09971 -19.9008 0 0 -160.918 PRESSURE: 2574200 -12070.7 -97.2167 -8.77763 -97.2167 -12439.9 -227.664 -10.7515 -241.593 -13672.2 GPRESSURE: 2574200 255.794 172.766 -59.4309 -0.960349 253.624 -61.038 -137.17 -204.922 -1593.23 PRESSAVG: 2574200 649.744 -51.3951 41.1004 -51.3951 531.47 -173.07 34.885 -184.831 -1140.52 GPRESSAVG: 2574200 648.633 -54.2156 41.5658 -43.3701 523.096 -183.465 32.2093 -181.108 -1141.01 ENERGY: 2574200 6342.8597 12156.9204 5069.8037 229.5082 -113310.2644 1009.8982 1.6387 0.0000 35384.8453 -53114.7902 310.0200 -88499.6355 -52929.3747 309.4264 -12727.6036 -361.2713 456353.9601 13.5635 10.2402 SMD 2574300 -17.2545 -6.16554 -20.2052 0 0 -55.5056 PRESSURE: 2574300 -11597.7 -238.58 74.9639 -238.58 -11740.4 -745.361 72.8989 -748.108 -13428.3 GPRESSURE: 2574300 868.649 -73.4026 -45.2627 -177.235 581.669 -627.608 111.747 -484.018 -1464.74 PRESSAVG: 2574300 670.175 25.5938 20.5946 25.5938 605.898 -196.413 17.441 -208.443 -1217.18 GPRESSAVG: 2574300 671.888 22.8113 29.1837 24.1525 599.59 -201.892 12.155 -192.75 -1219.32 ENERGY: 2574300 6265.1355 12211.5034 5039.3694 233.9003 -113324.8738 1180.6937 1.0065 0.0000 35192.0560 -53201.2090 308.3309 -88393.2650 -53003.2243 309.0572 -12255.4375 -4.8085 455870.6772 19.6300 17.3846 SMD 2574400 -17.755 -6.45718 -19.9343 0 0 -149.955 PRESSURE: 2574400 -11212.8 -50.147 54.7447 -50.147 -11736.1 -224.702 47.3795 -222.275 -12781.4 GPRESSURE: 2574400 859.914 68.6832 -56.1981 -70.1549 656.732 -334.642 -81.2487 -213.969 -786.216 PRESSAVG: 2574400 554.823 -12.3289 -114.187 -12.3289 464.521 -11.6055 -116.226 -11.5168 -1087.22 GPRESSAVG: 2574400 547.463 -12.4313 -112.166 -17.8647 475.276 1.40214 -111.058 -23.1086 -1086.78 ENERGY: 2574400 6339.4043 12003.7881 4997.3160 240.8861 -113342.1232 1201.5637 1.1837 0.0000 35293.5530 -53264.4283 309.2202 -88557.9813 -53080.1862 308.5341 -11910.1114 243.4766 455995.7430 -22.6257 -21.3472 SMD 2574500 -17.7375 -6.47741 -20.0836 0 0 -98.4565 PRESSURE: 2574500 -11898.5 95.98 203.277 95.98 -11588.4 -46.6888 192.983 -57.1528 -13118.4 GPRESSURE: 2574500 186.889 35.4283 -120.658 0.0424147 709.051 139.851 31.0203 -184.817 -992.621 PRESSAVG: 2574500 657.341 98.5014 -72.0266 98.5014 608.247 -102.629 -80.6109 -104.641 -1245.02 GPRESSAVG: 2574500 653.097 104.658 -82.8347 103.637 605.609 -109.597 -85.4565 -104.258 -1238.75 ENERGY: 2574500 6364.6951 12196.3089 5026.7810 247.1270 -113404.4704 1241.3955 1.3055 0.0000 35101.7698 -53225.0876 307.5399 -88326.8574 -53043.6959 308.3084 -12201.7831 -32.2269 456382.5330 6.8551 6.6529 SMD 2574600 -17.6574 -6.39086 -20.1769 0 0 -66.3895 PRESSURE: 2574600 -11149.3 90.2888 -191.734 90.2888 -11615.4 -554.143 -201.642 -564.712 -13209.7 GPRESSURE: 2574600 932.712 67.4602 -189.138 32.0391 672.848 -192.607 -91.1192 -326.32 -907.879 PRESSAVG: 2574600 523.541 77.8377 -75.4314 77.8377 567.791 -98.3652 -89.513 -107.495 -1163.05 GPRESSAVG: 2574600 520.46 69.1943 -72.351 76.2638 573.969 -98.5807 -72.8039 -107.732 -1163.19 ENERGY: 2574600 6360.1538 12249.7425 5013.3846 251.2620 -113594.5415 1355.5404 0.9225 0.0000 35127.6913 -53235.8444 307.7670 -88363.5357 -53049.1865 307.7990 -11991.4986 232.5605 455896.1372 -23.9063 -22.9195 SMD 2574700 -17.9524 -6.59625 -20.2628 0 0 -36.8876 PRESSURE: 2574700 -11636.8 132.704 -534.23 132.704 -11652.2 28.607 -541.413 8.86831 -13408.1 GPRESSURE: 2574700 612.661 -136.334 -254.299 -116.256 544.248 182.758 -324.854 -24.1571 -1178.87 PRESSAVG: 2574700 556 -66.0706 -131.617 -66.0706 714.006 -122.158 -140.64 -135.783 -1168.18 GPRESSAVG: 2574700 568.023 -66.6889 -112.928 -71.0267 707.472 -124.08 -151.282 -127.036 -1170.21 ENERGY: 2574700 6409.8976 12143.4769 5023.4363 263.5543 -113793.3469 1394.1147 1.2010 0.0000 35289.0403 -53268.6258 309.1806 -88557.6661 -53085.8766 308.8324 -12232.3620 -7.3206 454676.3223 33.9427 35.0952 SMD 2574800 -17.4867 -6.88182 -20.2829 0 0 -30.2745 PRESSURE: 2574800 -11631.7 -374.717 -279.348 -374.717 -11678.9 85.1915 -291.505 58.1013 -13791.6 GPRESSURE: 2574800 328.313 -282.922 -321.307 -87.6932 407.977 123.763 -196.838 -107.438 -1465.86 PRESSAVG: 2574800 573.251 -57.6018 -128.251 -57.6018 675.08 -55.1947 -136.673 -77.6351 -1158.35 GPRESSAVG: 2574800 568.439 -53.6093 -151.518 -51.8557 674.777 -55.2186 -134.876 -93.7152 -1151.19 ENERGY: 2574800 6376.2627 12157.3972 5056.9087 259.7432 -113209.9399 1019.3009 2.6508 0.0000 34971.0142 -53366.6624 306.3943 -88337.6766 -53181.3617 308.5706 -12367.4010 -243.1904 455165.3945 29.9944 30.6744 SMD 2574900 -17.2084 -7.03065 -20.0708 0 0 -104.286 PRESSURE: 2574900 -11658.8 23.8385 -318.171 23.8385 -11328.1 -338.765 -323.485 -355.378 -13203 GPRESSURE: 2574900 591.589 55.2922 -126.821 -24.7 864.405 -302.882 -377.829 -284.046 -814.915 PRESSAVG: 2574900 475.082 -136.672 -19.2788 -136.672 618.109 -119.936 -29.1814 -139.803 -1131.29 GPRESSAVG: 2574900 483.001 -135.341 -16.982 -139.181 621.877 -112.813 -30.5191 -137.046 -1134.46 ENERGY: 2574900 6399.3137 12184.6679 5030.9827 249.6574 -113807.0080 1338.5369 1.3089 0.0000 35351.0647 -53251.4758 309.7240 -88602.5405 -53067.7834 308.9064 -12063.3077 213.6932 455012.9676 -12.6995 -9.8608 SMD 2575000 -16.6797 -6.90193 -19.8992 0 0 -164.239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2575000 -12082.9 224.834 -453.218 224.834 -11257.6 -7.83735 -459.895 -32.4093 -13104.4 GPRESSURE: 2575000 205.781 61.7724 -62.7705 -5.06469 740.238 -166.957 -120.448 -256.06 -1070.51 PRESSAVG: 2575000 434.105 -10.1678 -143.18 -10.1678 631.79 -194.54 -149.632 -213.919 -1086.66 GPRESSAVG: 2575000 430.058 -9.25245 -141.621 -18.2328 625.362 -201.462 -125.57 -214.643 -1093.7 TIMING: 2575000 CPU: 30176.9, 0.022991/step Wall: 30176.9, 0.022991/step, 29.9139 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2575000 6320.3555 12260.6532 5060.3657 254.5279 -113325.3591 1044.1911 1.6255 0.0000 35150.2056 -53233.4346 307.9642 -88383.6402 -53044.0223 308.2899 -12148.3369 -41.4962 456185.2697 -6.9210 -12.7616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2575000 WRITING COORDINATES TO DCD FILE AT STEP 2575000 WRITING COORDINATES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART VELOCITIES SMD 2575100 -16.7273 -6.62753 -20.3618 0 0 -3.88607 PRESSURE: 2575100 -12187.8 -162.811 -240.17 -162.811 -11745.2 85.8244 -247.19 53.8222 -13387.1 GPRESSURE: 2575100 321.124 -41.5193 -32.7069 -7.07599 290.013 146.562 -99.1046 -28.1687 -1521.61 PRESSAVG: 2575100 384.386 -50.2183 -147.167 -50.2183 641.557 -185.772 -154.156 -213.172 -1072.32 GPRESSAVG: 2575100 389.12 -62.8062 -145.485 -40.0291 646.392 -182.212 -173.583 -212.849 -1071.37 ENERGY: 2575100 6298.6648 12262.9942 5006.1618 251.0053 -113273.1074 886.5286 2.3166 0.0000 35272.3743 -53293.0617 309.0346 -88565.4360 -53100.5733 308.2480 -12440.0438 -303.4920 455898.1371 -15.4598 -11.9510 SMD 2575200 -17.3287 -6.3751 -20.2637 0 0 -38.3192 PRESSURE: 2575200 -11748.1 -73.2919 121.827 -73.2919 -10854.4 136.946 114.055 115.116 -13229.4 GPRESSURE: 2575200 611.364 18.6112 -6.46025 -58.3405 1088.17 138.764 13.3032 -12.3293 -1084.5 PRESSAVG: 2575200 490.269 -12.5381 -108.822 -12.5381 659.409 -57.9872 -119.925 -88.8725 -1122.56 GPRESSAVG: 2575200 493.787 8.38759 -111.03 -15.6868 655.459 -53.7263 -118.566 -85.5235 -1119.54 ENERGY: 2575200 6339.5461 12284.2931 5000.4559 239.7675 -113377.3713 1109.9769 1.1267 0.0000 35178.2889 -53223.9162 308.2103 -88402.2051 -53039.9610 308.8667 -11943.9451 205.0102 455980.0572 9.0396 9.9026 LDB: ============= START OF LOAD BALANCING ============== 30189.1 LDB: ============== END OF LOAD BALANCING =============== 30189.1 SMD 2575300 -17.3137 -6.49088 -19.9151 0 0 -159.773 PRESSURE: 2575300 -12092.4 -79.053 81.4432 -79.053 -11819.8 -262.209 76.6013 -266.568 -13688.2 GPRESSURE: 2575300 74.9383 252.56 -81.0157 19.0921 106.979 -106.714 7.23951 -95.8813 -1566.02 PRESSAVG: 2575300 519.696 62.8938 -78.9861 62.8938 566.672 -129.78 -87.8692 -141.893 -1096.79 GPRESSAVG: 2575300 509.755 45.3285 -83.9027 63.8267 570.583 -135.401 -86.6566 -140.226 -1103.33 ENERGY: 2575300 6452.6331 12250.1283 4981.1025 248.0388 -113376.6493 1217.9060 0.5886 0.0000 34914.3010 -53311.9511 305.8974 -88226.2521 -53131.9195 308.2014 -12533.4618 -461.3667 457108.8764 -3.4734 -7.6658 LDB: ============= START OF LOAD BALANCING ============== 30191.4 LDB: TIME 30191.4 LOAD: AVG 1.51538 MAX 1.54048 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23442 LDB: TIME 30191.4 LOAD: AVG 1.51538 MAX 1.54048 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23442 LDB: ============== END OF LOAD BALANCING =============== 30191.4 SMD 2575400 -17.3792 -6.1141 -20.2737 0 0 -35.5389 PRESSURE: 2575400 -10956 -383.13 -166.765 -383.13 -11493.6 -312.287 -166.837 -313.514 -13085.8 GPRESSURE: 2575400 1000.92 -287.159 -150.459 -127.122 983.849 -91.3427 -243.447 -176.253 -839.932 PRESSAVG: 2575400 466.313 -41.213 -131.469 -41.213 607.543 -131.569 -134.945 -134.212 -1069.67 GPRESSAVG: 2575400 463.284 -42.1416 -131.27 -39.0619 615.552 -127.053 -127.292 -127.398 -1064.63 ENERGY: 2575400 6314.9501 12138.3925 4983.8182 250.3689 -113797.5133 1686.3998 1.6920 0.0000 35179.2728 -53242.6190 308.2189 -88421.8918 -53059.1151 307.2872 -11845.1431 381.6127 457108.3978 1.3953 4.7350 SMD 2575500 -17.5112 -6.46985 -19.9847 0 0 -136.278 PRESSURE: 2575500 -12177.9 -328.793 -33.1879 -328.793 -11863.6 -423.666 -29.663 -425.642 -12731.2 GPRESSURE: 2575500 110.325 -164.128 -134.413 -236.038 355.398 -425.443 -98.1604 -366.73 -710.73 PRESSAVG: 2575500 450.295 -47.7199 -54.2533 -47.7199 632.068 -158.634 -51.9855 -159.821 -1028.15 GPRESSAVG: 2575500 458.575 -44.6123 -50.244 -50.2777 628.59 -167.116 -57.4685 -161.473 -1030.07 ENERGY: 2575500 6401.7193 12118.8368 4963.9719 263.3542 -113569.2732 1390.1775 0.8598 0.0000 35221.5129 -53208.8407 308.5890 -88430.3536 -53023.8575 308.1471 -12257.5398 -81.6688 456445.3394 18.0697 19.0320 SMD 2575600 -17.4284 -6.59912 -19.8485 0 0 -183.958 PRESSURE: 2575600 -10992.8 91.2287 310.87 91.2287 -11425.9 84.5727 301.332 79.9482 -13208 GPRESSURE: 2575600 1130.49 84.7895 306.988 103.84 1006.17 -86.5188 79.057 81.465 -1012.73 PRESSAVG: 2575600 494.437 -63.7874 -88.5616 -63.7874 627.004 -190.783 -92.1872 -196.296 -1107.15 GPRESSAVG: 2575600 503.279 -57.5354 -77.9344 -62.9233 620.509 -190.845 -91.1661 -196.983 -1103.01 ENERGY: 2575600 6392.9262 12216.0104 5056.6400 265.8974 -113789.6550 1396.1504 0.7951 0.0000 35269.5863 -53191.6492 309.0102 -88461.2355 -53011.9535 308.6685 -11875.6030 374.6395 455302.9960 4.7629 6.9275 SMD 2575700 -17.3415 -6.76456 -20.2628 0 0 -40.3722 PRESSURE: 2575700 -11717.5 -54.3452 -457.801 -54.3452 -11942.5 -216.664 -456.119 -223.53 -13268.3 GPRESSURE: 2575700 626.363 64.5593 -309.344 -55.0678 625.595 -242.203 -306.171 -113.473 -992.03 PRESSAVG: 2575700 554.718 -60.2823 -74.1372 -60.2823 566.782 -202.321 -76.3534 -206.113 -1065.52 GPRESSAVG: 2575700 548.846 -56.0068 -85.2045 -59.4079 569.929 -196.718 -75.6967 -200.982 -1062.53 ENERGY: 2575700 6560.5361 12141.6616 5034.2138 250.3016 -113657.4153 1281.2791 0.6909 0.0000 35076.0587 -53312.6735 307.3146 -88388.7322 -53134.1499 309.1387 -12309.4529 86.6428 455043.2634 18.6599 18.7472 SMD 2575800 -17.3705 -6.63569 -19.9162 0 0 -161.115 PRESSURE: 2575800 -12087.6 -137.059 -2.18425 -137.059 -11554.8 -227.928 -2.9707 -232.481 -13647.5 GPRESSURE: 2575800 608.181 199.385 -22.6969 -0.82095 742.467 -214.81 -83.3774 -128.078 -1344.93 PRESSAVG: 2575800 634.76 -98.582 -129.798 -98.582 550.618 -187.502 -130.439 -193.196 -1117.73 GPRESSAVG: 2575800 634.893 -111.302 -140.649 -87.8698 551.482 -193.131 -128.056 -204.829 -1122.06 ENERGY: 2575800 6412.3480 12200.0684 5030.9004 258.4983 -113612.8150 1286.6577 1.1770 0.0000 35218.4661 -53204.6992 308.5623 -88423.1653 -53016.2147 308.6778 -12429.9655 1.9068 455868.3029 22.5482 21.4372 SMD 2575900 -17.6912 -6.43493 -19.8211 0 0 -194.513 PRESSURE: 2575900 -11522.9 -113.624 38.4995 -113.624 -10938.2 -159.924 39.3726 -162.193 -12468.2 GPRESSURE: 2575900 662.72 -150.859 92.7002 -123.264 918.924 -205.496 41.6636 -102.337 -756.502 PRESSAVG: 2575900 528.629 -44.3484 1.23656 -44.3484 549.341 -116.024 1.03426 -116.992 -1195.48 GPRESSAVG: 2575900 523.845 -38.5465 10.6681 -52.5179 547.214 -101.277 -3.17357 -105.77 -1199.8 ENERGY: 2575900 6364.3794 12219.5054 5045.4974 250.2033 -113416.8797 1260.6867 1.4390 0.0000 35078.1189 -53197.0495 307.3327 -88275.1684 -53005.5754 308.1391 -11643.0964 275.0476 456693.9073 -39.1693 -42.9144 SMD 2576000 -18.0657 -6.56212 -19.5878 0 0 -275.899 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2576000 -11534.9 152.95 -199.36 152.95 -11802.8 -257.318 -198.15 -258.104 -12999.3 GPRESSURE: 2576000 509.301 -54.1555 45.3347 110.046 588.944 -210.998 -270.943 -208.068 -1069.05 PRESSAVG: 2576000 611.207 -55.7604 -25.1686 -55.7604 737.249 -142.289 -22.4161 -143.154 -1412.54 GPRESSAVG: 2576000 609.18 -51.6125 -25.4748 -59.2905 740.744 -152.518 -24.0572 -145.41 -1412.31 TIMING: 2576000 CPU: 30199.8, 0.0229667/step Wall: 30199.8, 0.0229667/step, 29.8758 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2576000 6430.2683 12149.9155 4999.7101 239.2444 -113407.7479 1225.4074 2.3598 0.0000 35174.8360 -53186.0064 308.1800 -88360.8424 -52997.3278 308.4619 -12112.3395 9.7329 456293.6913 -21.3613 -20.7966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2576000 WRITING COORDINATES TO DCD FILE AT STEP 2576000 WRITING COORDINATES TO RESTART FILE AT STEP 2576000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2576000 FINISHED WRITING RESTART VELOCITIES SMD 2576100 -18.1568 -6.27388 -19.9468 0 0 -151.546 PRESSURE: 2576100 -11584.9 -153.152 -422.914 -153.152 -12265.9 -472.313 -416.09 -476.389 -13983.2 GPRESSURE: 2576100 493.561 -54.9137 -225.964 -137.195 178.168 -386.548 -204.122 -81.3224 -1863.6 PRESSAVG: 2576100 704.568 -5.2494 52.0903 -5.2494 552.012 -87.4072 55.0144 -92.0559 -1273.47 GPRESSAVG: 2576100 708.216 -5.71128 34.4737 -13.1646 553.516 -87.6662 55.7909 -92.3315 -1272.52 ENERGY: 2576100 6384.2126 12257.1986 4935.5300 222.6367 -113438.9213 1042.8738 3.1866 0.0000 35424.2081 -53169.0747 310.3649 -88593.2829 -52975.9544 309.3866 -12611.2943 -397.2892 455708.4710 -5.6313 -3.5971 SMD 2576200 -18.4885 -6.20056 -20.5136 0 -0 45.0379 PRESSURE: 2576200 -10691.1 201.318 -34.2374 201.318 -11104.2 -246.864 -25.142 -248.796 -13752.4 GPRESSURE: 2576200 1237.38 59.5739 69.4814 -50.1482 1001.03 -123.373 54.1385 -60.3815 -1311.48 PRESSAVG: 2576200 676.103 3.26997 -96.3334 3.26997 584.429 -135.995 -87.604 -137.06 -1344.75 GPRESSAVG: 2576200 673.302 -1.38178 -78.7005 11.5289 583.072 -136.848 -88.5532 -133.793 -1338.71 ENERGY: 2576200 6337.4640 12211.6258 5034.9290 256.2863 -113408.2804 1367.6576 3.1050 0.0000 35126.2797 -53070.9329 307.7546 -88197.2126 -52876.9979 309.0015 -11849.2449 308.9790 456368.7862 -28.0725 -27.4462 SMD 2576300 -18.1284 -6.29436 -20.3746 0 0 -3.62171 PRESSURE: 2576300 -11653.8 21.7461 113.789 21.7461 -12139.7 -271.404 113.452 -274.509 -12972 GPRESSURE: 2576300 753.967 157.594 124.715 25.1276 554.785 -264.382 139.131 -32.4114 -804.148 PRESSAVG: 2576300 668.702 4.74602 95.0249 4.74602 470.259 -85.756 100.369 -87.3475 -1190.55 GPRESSAVG: 2576300 669.563 11.7588 97.23 6.91463 476.762 -90.0866 97.6938 -98.8172 -1192.27 ENERGY: 2576300 6389.7470 12230.2639 5073.9609 265.5481 -113602.5730 1313.1797 3.8067 0.0000 35204.4297 -53121.6371 308.4393 -88326.0667 -52936.9303 308.7238 -12255.1573 168.2013 455572.4082 -17.1962 -15.3154 SMD 2576400 -17.923 -6.5241 -20.3007 0 0 -29.6285 PRESSURE: 2576400 -12063.1 -128.692 -150.913 -128.692 -12501.6 284.931 -144.13 273.894 -13767 GPRESSURE: 2576400 462.83 -36.1488 42.5374 27.2003 114.798 26.6132 -138.607 44.9367 -1424.29 PRESSAVG: 2576400 640.882 -25.6014 -61.1456 -25.6014 564.088 -157.61 -57.9463 -165.819 -1217.33 GPRESSAVG: 2576400 647.672 -32.6115 -54.3588 -19.9235 564.543 -156.682 -61.6614 -164.984 -1224.6 ENERGY: 2576400 6474.8185 12234.3953 5021.2358 259.2296 -113619.4638 1396.7133 4.6182 0.0000 35115.8836 -53112.5694 307.6635 -88228.4530 -52930.0386 309.0778 -12777.2667 -282.2209 457016.0844 -4.1188 -4.1282 SMD 2576500 -17.6843 -6.48919 -20.2306 0 0 -54.3466 PRESSURE: 2576500 -10877.2 -55.6689 -258.221 -55.6689 -11523.3 344.127 -252.717 336.991 -13131.2 GPRESSURE: 2576500 1230.96 -172.582 -206.958 -131.34 817.027 48.832 -148.304 225.826 -1029.8 PRESSAVG: 2576500 628.231 97.3945 -82.4509 97.3945 514.544 -91.17 -75.1734 -100.625 -1173.57 GPRESSAVG: 2576500 622.543 102.365 -89.4009 96.1679 505.547 -85.5587 -67.6008 -98.6319 -1166.14 ENERGY: 2576500 6470.7935 12314.5337 5037.2844 237.5316 -113664.8957 1527.0464 3.4326 0.0000 34924.8024 -53149.4712 305.9894 -88074.2736 -52969.7983 308.6961 -11843.9040 339.3954 457060.1291 -10.2663 -12.6828 SMD 2576600 -17.5481 -6.12389 -20.2833 0 0 -36.3848 PRESSURE: 2576600 -11807.9 -342.975 114.849 -342.975 -12302 -193.895 117.948 -210.591 -13065 GPRESSURE: 2576600 320.65 -95.6038 177.358 -247.969 251.874 -102.507 97.0604 -207.406 -1238.24 PRESSAVG: 2576600 628.277 82.07 54.3576 82.07 518.959 -46.9545 56.8319 -57.546 -1065.54 GPRESSAVG: 2576600 629.502 80.3134 55.3855 85.4304 529.848 -47.0931 57.1077 -67.3534 -1067.18 ENERGY: 2576600 6524.8230 12130.0910 5029.7677 256.0237 -113477.1252 1170.1574 2.5468 0.0000 35237.5255 -53126.1900 308.7293 -88363.7155 -52937.3482 308.5766 -12391.6464 -221.9059 456619.8046 27.2318 30.7248 SMD 2576700 -17.6614 -5.96942 -20.0319 0 0 -124.068 PRESSURE: 2576700 -11042.4 -358.266 -391.984 -358.266 -11470 40.1622 -400.034 20.8854 -11988.1 GPRESSURE: 2576700 833.719 101.115 -228.781 119.239 1047.39 -142.801 -71.2689 -70.4863 -16.3028 PRESSAVG: 2576700 579.064 -39.5215 -58.1236 -39.5215 505.585 -65.012 -59.0187 -83.4431 -1081.67 GPRESSAVG: 2576700 584.609 -37.4023 -54.425 -39.2884 498.606 -74.5614 -57.1747 -67.3126 -1088.24 ENERGY: 2576700 6408.8954 12178.2558 5015.0596 245.2867 -113941.1930 1676.9528 1.8943 0.0000 35283.2815 -53131.5670 309.1302 -88414.8485 -52948.1848 308.3033 -11500.2109 621.6009 455824.9141 0.9917 -1.6741 SMD 2576800 -17.9511 -5.98618 -20.507 0 -0 40.6584 PRESSURE: 2576800 -11322.9 -406.087 -181.075 -406.087 -11567.3 84.0183 -187.249 61.313 -13444.5 GPRESSURE: 2576800 594.991 87.1205 -223.639 -32.9535 683.465 93.53 72.9071 3.83014 -1481.95 PRESSAVG: 2576800 511.706 -59.0682 8.23598 -59.0682 503.304 -159.267 -2.44443 -180.436 -921.019 GPRESSAVG: 2576800 502.134 -56.5635 -5.45059 -65.8397 501.717 -142.451 3.59011 -195.743 -918.704 ENERGY: 2576800 6407.1768 12166.1412 5010.2532 239.0602 -113715.8988 1415.1664 2.8862 0.0000 35304.4176 -53170.7971 309.3153 -88475.2147 -52990.9591 308.9780 -12111.5732 -67.8324 456196.3866 31.3302 28.3822 SMD 2576900 -17.6549 -6.47056 -20.4364 0 -0 15.7646 PRESSURE: 2576900 -11647.3 -363.973 -397.517 -363.973 -11491.3 -207.176 -397.608 -217.797 -13688.1 GPRESSURE: 2576900 439.489 43.0263 -200.082 -173.045 860.794 -171.957 -169.877 -0.820889 -1372.67 PRESSAVG: 2576900 456.359 -102.228 -142.706 -102.228 706.238 -191.891 -144.083 -211.265 -1308.11 GPRESSAVG: 2576900 453.718 -111.015 -134.701 -100.684 720.027 -201.027 -154.521 -206.806 -1298.82 ENERGY: 2576900 6387.2536 12245.4088 4999.2827 262.3952 -113489.3595 1208.2707 1.6915 0.0000 35223.4871 -53161.5698 308.6063 -88385.0569 -52974.9151 309.0307 -12275.5519 -24.1293 456041.6223 -48.5043 -41.6908 SMD 2577000 -17.2502 -6.40518 -19.9937 0 0 -138.355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2577000 -11373.5 -98.2903 -107.624 -98.2903 -11255.3 -88.3012 -101.436 -105.794 -13453.5 GPRESSURE: 2577000 942.181 71.6912 -193.457 156.169 1089.14 -317.935 94.2436 -69.8175 -1007.76 PRESSAVG: 2577000 554.134 -0.397872 -92.2604 -0.397872 635.588 -184.2 -91.2632 -200.415 -1134.97 GPRESSAVG: 2577000 558.005 5.06635 -89.768 5.32699 629.652 -181.197 -96.4229 -194.217 -1142.41 TIMING: 2577000 CPU: 30222.7, 0.0228376/step Wall: 30222.7, 0.0228376/step, 29.7016 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2577000 6309.2637 12184.8014 5016.6553 261.6445 -113769.4060 1326.7565 1.4691 0.0000 35512.5899 -53156.2256 311.1392 -88668.8155 -52968.3518 309.6438 -12027.4308 341.1872 454782.9579 18.2508 15.0816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2577000 WRITING COORDINATES TO DCD FILE AT STEP 2577000 WRITING COORDINATES TO RESTART FILE AT STEP 2577000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2577000 FINISHED WRITING RESTART VELOCITIES SMD 2577100 -17.4668 -6.51529 -20.091 0 0 -104.903 PRESSURE: 2577100 -11674.8 229.514 324.389 229.514 -12146.1 -8.75369 323.327 -23.452 -13790.6 GPRESSURE: 2577100 447.413 205.905 181.095 184.485 231.364 -69.508 -42.6865 77.9605 -1393.3 PRESSAVG: 2577100 542.032 71.3784 6.17593 71.3784 738.511 -171.734 10.9204 -186.445 -1267.2 GPRESSAVG: 2577100 543.33 69.5634 4.52271 60.8189 731.592 -181.155 10.0888 -182.321 -1266.54 ENERGY: 2577100 6389.9020 12277.8223 5014.8109 251.6093 -113453.1018 1028.2538 1.2724 0.0000 35367.7744 -53121.6566 309.8704 -88489.4310 -52928.5397 309.8376 -12537.1604 -238.1754 455177.8823 4.4467 2.7929 SMD 2577200 -17.7939 -6.79535 -20.087 0 0 -106.641 PRESSURE: 2577200 -11351.5 290.084 88.9912 290.084 -11703.5 -307.695 88.8492 -323.538 -13316.3 GPRESSURE: 2577200 715.591 176.719 12.3021 181.748 452.572 -56.825 -90.0838 -150.403 -1080.4 PRESSAVG: 2577200 699.251 62.4574 -110.996 62.4574 673.367 -96.7566 -110.301 -109.369 -1341.32 GPRESSAVG: 2577200 693.597 51.9836 -114.466 72.7222 666.539 -94.6445 -101.714 -114.793 -1334.25 ENERGY: 2577200 6449.6789 12105.8633 5003.0570 243.0288 -113388.9599 1122.0022 2.3603 0.0000 35283.7297 -53179.2397 309.1341 -88462.9694 -52996.9422 309.3990 -12123.7728 29.2532 456353.2991 10.4332 8.6289 SMD 2577300 -17.9044 -6.80498 -20.3481 0 0 -16.3054 PRESSURE: 2577300 -11220.2 49.7386 56.6266 49.7386 -11778.5 -179.075 62.7413 -191.519 -13713.9 GPRESSURE: 2577300 651.955 7.88678 -98.5571 133.099 345.215 -78.9105 39.3706 61.1827 -1509.55 PRESSAVG: 2577300 629.735 136.661 56.6343 136.661 610.352 -134.5 59.3593 -151.16 -1263.16 GPRESSAVG: 2577300 626.574 150.484 54.2235 126.229 621.681 -125.65 59.2297 -159.269 -1273.9 ENERGY: 2577300 6484.7568 12274.9346 4996.3047 246.1079 -113261.7932 1140.2854 2.2620 0.0000 34995.5061 -53121.6358 306.6089 -88117.1419 -52940.7083 308.5604 -12237.5376 -170.7938 456973.8488 -7.6923 -8.5486 SMD 2577400 -18.0346 -6.42369 -20.2743 0 0 -42.2894 PRESSURE: 2577400 -10997.1 224.818 23.2197 224.818 -11539.1 -227.986 20.0424 -228.363 -13437.1 GPRESSURE: 2577400 861.116 261.028 -67.7235 55.7813 883.971 -223.479 92.3113 -127.024 -908.94 PRESSAVG: 2577400 611.854 -10.324 8.54806 -10.324 667.868 -152.1 9.75258 -160.627 -1241.71 GPRESSAVG: 2577400 616.958 -10.9039 14.5469 -5.45759 667.347 -163.499 5.18314 -156.188 -1228.26 ENERGY: 2577400 6340.3110 12195.8260 4970.5322 244.5687 -113946.0166 1491.8802 1.6276 0.0000 35607.4037 -53093.8672 311.9699 -88701.2710 -52906.9309 309.2753 -11991.0904 278.7154 454677.8522 12.6689 18.6820 SMD 2577500 -18.0525 -6.1291 -20.3211 0 0 -26.3825 PRESSURE: 2577500 -11480.1 127.213 -348.362 127.213 -11844.6 -64.5504 -361.016 -67.4135 -13330.8 GPRESSURE: 2577500 419.364 120.748 -196.329 161.173 505.476 -240.843 -138.956 -68.5054 -1359.25 PRESSAVG: 2577500 555.908 90.147 -89.5012 90.147 682.035 -167.942 -96.9808 -166.971 -1224.76 GPRESSAVG: 2577500 561.084 91.246 -88.9819 88.8101 677.568 -167.796 -108.786 -161.227 -1228.9 ENERGY: 2577500 6311.0639 12215.2582 5045.6315 263.0426 -113298.1333 1248.4270 1.3003 0.0000 35060.8673 -53152.5425 307.1815 -88213.4098 -52964.0034 309.5583 -12218.4949 -144.8032 455802.1854 4.3928 3.2511 SMD 2577600 -18.0204 -6.15377 -20.2894 0 0 -37.7239 PRESSURE: 2577600 -12217.9 110.108 70.4921 110.108 -11882.9 -126.909 70.7401 -138.396 -13850.4 GPRESSURE: 2577600 269.141 274.113 103.141 278.989 415.075 -156.055 191.573 -215.027 -1734.24 PRESSAVG: 2577600 491.857 96.443 23.6268 96.443 648.219 -59.958 17.9916 -66.1238 -1237.09 GPRESSAVG: 2577600 495.141 88.6744 16.0655 93.8625 656.401 -61.3685 33.5916 -74.8594 -1240.46 ENERGY: 2577600 6396.7895 12188.3725 5026.6391 222.0290 -113334.4767 1057.3599 1.2557 0.0000 35313.2064 -53128.8246 309.3924 -88442.0310 -52937.9409 309.0403 -12650.3967 -350.0085 456374.5347 -32.3375 -29.6400 SMD 2577700 -17.9356 -6.34771 -20.3952 0 0 -1.30634 PRESSURE: 2577700 -11858.9 177.176 295.282 177.176 -11336.8 -379.119 294.755 -390.875 -13072.3 GPRESSURE: 2577700 846.508 134.483 94.8597 90.6918 872.436 -291.002 216.325 -160.447 -1172.41 PRESSAVG: 2577700 523.077 89.543 104.362 89.543 694.177 -136.584 106.559 -149.187 -1147.71 GPRESSAVG: 2577700 527.53 94.3735 106.501 90.1316 684.626 -130.373 97.2047 -146.259 -1145 ENERGY: 2577700 6333.8763 12432.6308 5045.4316 252.3798 -113204.0286 1117.3881 1.0494 0.0000 35001.2767 -53019.9959 306.6594 -88021.2726 -52838.2314 309.3862 -12089.3301 182.1782 455451.9538 23.1822 22.3842 SMD 2577800 -17.7683 -6.88434 -20.1748 0 0 -78.2179 PRESSURE: 2577800 -12285.5 -0.673512 463.811 -0.673512 -12350.4 -164.414 468.506 -170.593 -13639.6 GPRESSURE: 2577800 188.689 -39.7849 225.729 -142.841 263.306 -126.514 166.19 -118.969 -1394.47 PRESSAVG: 2577800 512.344 -0.355413 21.2441 -0.355413 661.975 -112.149 21.98 -119.625 -1162.09 GPRESSAVG: 2577800 504.685 -6.62884 20.5532 5.47475 664.833 -115.485 20.2906 -109.066 -1169.98 ENERGY: 2577800 6388.5195 12182.4567 5052.0648 268.7387 -113149.4700 1092.1476 1.1354 0.0000 35182.2761 -52982.1313 308.2452 -88164.4073 -52801.8493 308.7651 -12758.4787 -314.1581 455125.2754 4.0764 -0.1538 SMD 2577900 -17.6629 -6.94023 -20.007 0 0 -136.876 PRESSURE: 2577900 -12490.4 -342.01 -43.9612 -342.01 -12100.3 14.2022 -42.6361 2.86914 -12771.6 GPRESSURE: 2577900 276.535 -287.188 -136.735 -300.182 384.808 103.27 -54.046 -126.94 -740.734 PRESSAVG: 2577900 520.692 -141.158 -63.1186 -141.158 636.933 -89.9097 -60.0864 -100.661 -1035.14 GPRESSAVG: 2577900 518.789 -140.802 -54.9621 -136.928 641 -100.417 -52.7295 -111.606 -1028.82 ENERGY: 2577900 6347.2697 12311.7288 5016.4662 274.2080 -112949.4513 1060.6447 1.8720 0.0000 35045.9238 -52891.3383 307.0506 -87937.2620 -52704.2945 309.3163 -12454.1182 -26.4638 455795.0998 40.8291 43.6549 SMD 2578000 -17.8495 -6.88813 -19.795 0 0 -210.866 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2578000 -11803.1 -222.395 -209.062 -222.395 -11726.4 -111.648 -207.628 -119.879 -12784.3 GPRESSURE: 2578000 732.258 -193.386 17.1606 -123.768 486.333 -109.548 -139.088 -153.424 -739.258 PRESSAVG: 2578000 563.855 -79.551 49.4527 -79.551 515.816 -97.8413 49.8354 -107.42 -1123.53 GPRESSAVG: 2578000 555.839 -71.5092 45.7958 -97.3575 504.475 -86.4821 52.744 -112.33 -1122.58 TIMING: 2578000 CPU: 30245.5, 0.0227896/step Wall: 30245.5, 0.0227896/step, 29.6329 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2578000 6321.7512 12159.4093 5017.9432 246.8896 -113356.3090 1227.2319 1.7581 0.0000 35444.3912 -52936.9345 310.5417 -88381.3257 -52754.1887 309.3097 -12104.6110 159.7775 455655.8506 -14.6194 -20.7551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2578000 WRITING COORDINATES TO DCD FILE AT STEP 2578000 WRITING COORDINATES TO RESTART FILE AT STEP 2578000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2578000 FINISHED WRITING RESTART VELOCITIES SMD 2578100 -17.9467 -6.82824 -20.0926 0 0 -107.842 PRESSURE: 2578100 -11904.9 -32.4685 -424.588 -32.4685 -11672.4 -89.8154 -423.042 -93.6392 -13099.1 GPRESSURE: 2578100 124.535 11.4002 -200.336 46.1991 218.761 -79.0658 -69.6334 -221.113 -1364.88 PRESSAVG: 2578100 438.227 -79.4655 12.4633 -79.4655 621.291 -146.64 11.5349 -154.844 -1072.02 GPRESSAVG: 2578100 441.883 -73.3571 17.2098 -64.1438 619.472 -148.104 13.6479 -132.124 -1082.68 ENERGY: 2578100 6415.5853 12293.8634 5068.1687 232.5244 -113041.5653 1046.4073 0.2538 0.0000 35147.3647 -52837.3977 307.9393 -87984.7624 -52655.4523 309.9848 -12225.4778 -340.5286 456530.6153 -4.1685 -7.1090 SMD 2578200 -18.0987 -6.57401 -20.6865 0 -0 98.132 PRESSURE: 2578200 -12079.9 135.251 -402.206 135.251 -11586.7 20.9552 -411.777 14.6605 -12738.9 GPRESSURE: 2578200 316.016 128.15 -130.223 -111.595 529.159 -290.325 -77.0234 -147.47 -904.947 PRESSAVG: 2578200 446.706 15.9142 -16.8405 15.9142 669.51 -74.7118 -23.268 -76.7956 -1087.28 GPRESSAVG: 2578200 458.96 2.22256 -22.9142 19.0606 674.051 -70.5124 -16.784 -80.9181 -1078.66 ENERGY: 2578200 6423.7525 12141.8860 5047.6118 251.1836 -113118.2985 1232.8143 0.6314 0.0000 35154.9209 -52865.4980 308.0056 -88020.4189 -52681.3034 309.0105 -12135.1539 -19.9240 455990.6487 9.6458 18.1184 SMD 2578300 -18.3201 -6.54152 -20.7119 0 -0 106.63 PRESSURE: 2578300 -11839.7 -5.79974 -1.93927 -5.79974 -11897.6 -88.7268 -4.16507 -92.793 -12606.4 GPRESSURE: 2578300 582.533 -18.8805 15.0058 23.0323 366.785 -171.53 11.5032 -141.124 -844.805 PRESSAVG: 2578300 470.489 52.3667 -28.2693 52.3667 621.049 -7.88819 -33.4873 -13.945 -1076.2 GPRESSAVG: 2578300 468.744 56.6053 -30.2311 50.6867 620.633 -14.9775 -44.6168 -19.7135 -1075.65 ENERGY: 2578300 6418.9452 12146.9685 5036.5529 242.4420 -113191.4898 1149.0983 0.6721 0.0000 35297.6521 -52899.1588 309.2561 -88196.8108 -52710.5497 308.7360 -12114.5810 34.8376 456137.1785 5.1110 4.5769 SMD 2578400 -18.4295 -6.30323 -20.382 0 0 -8.33917 PRESSURE: 2578400 -12330.8 -1.14774 -84.1386 -1.14774 -11295.2 11.0368 -89.2041 22.5338 -12735.4 GPRESSURE: 2578400 365.543 271.667 90.7324 87.7518 755.413 33.1073 40.8265 57.4008 -632.422 PRESSAVG: 2578400 484.671 160.083 -31.9643 160.083 533.186 -87.9862 -38.1853 -81.912 -1047.34 GPRESSAVG: 2578400 486.408 155.684 -34.3417 159.079 534.601 -92.5997 -39.8193 -80.7071 -1043.11 ENERGY: 2578400 6397.5955 12238.9177 5001.5641 218.5566 -113624.9048 1497.4664 0.7137 0.0000 35413.5851 -52856.5056 310.2718 -88270.0906 -52672.0024 309.9862 -12120.4637 162.8446 455796.1540 -9.8278 -7.3673 SMD 2578500 -18.5625 -5.97137 -20.3374 0 0 -24.1774 PRESSURE: 2578500 -11603.2 224.561 -99.0326 224.561 -11194.1 -9.49897 -105.455 -4.29499 -13348.3 GPRESSURE: 2578500 549.589 145.656 -402.355 288.197 721.929 -205.781 -75.7669 -79.5649 -1361.32 PRESSAVG: 2578500 461.378 221.872 18.6625 221.872 511.331 -21.1656 15.6333 -10.8788 -992.347 GPRESSAVG: 2578500 455.499 229.993 32.9651 222.887 514.823 -21.528 19.8575 -11.5041 -988.508 ENERGY: 2578500 6373.1920 12283.9715 5048.7544 251.4770 -113147.3866 1110.0868 0.5643 0.0000 35286.8586 -52792.4820 309.1615 -88079.3407 -52606.6121 310.1573 -12048.5298 -29.9343 456797.8269 -6.5459 -6.0621 SMD 2578600 -19.1519 -5.97603 -20.3943 0 0 -4.76643 PRESSURE: 2578600 -12034 279.664 336.342 279.664 -11915.6 216.785 334.814 217.347 -13379.2 GPRESSURE: 2578600 236.659 240.127 183.56 174.598 347.771 165.45 90.1672 89.3786 -1415.98 PRESSAVG: 2578600 557.674 138.086 -59.37 138.086 583.631 -59.6748 -64.9307 -55.7672 -1155.38 GPRESSAVG: 2578600 558.822 135.948 -73.6196 121.95 581.171 -53.3366 -63.7981 -60.6049 -1163.34 ENERGY: 2578600 6394.5332 12264.0125 5024.9786 259.4608 -113287.6335 1105.0064 0.1949 0.0000 35254.9129 -52984.5341 308.8816 -88239.4470 -52793.8278 309.3924 -12442.9093 -277.1829 456660.8899 -4.6925 -7.7830 SMD 2578700 -19.4206 -6.31367 -20.7552 0 -0 120.272 PRESSURE: 2578700 -11461.5 -156.276 -623.904 -156.276 -11219.2 -152.997 -620.838 -149.227 -12513.8 GPRESSURE: 2578700 1154.11 -74.2897 -337.234 -13.2016 1216.73 -132.78 -354.425 -376.076 -492.315 PRESSAVG: 2578700 459.751 98.5904 -126.093 98.5904 542.661 -39.5991 -112.12 -45.3536 -1067.79 GPRESSAVG: 2578700 456.22 85.2176 -121.413 111.031 543.302 -39.1151 -113.145 -33.4273 -1065.8 ENERGY: 2578700 6434.3877 12198.6012 5010.1112 248.3427 -113451.1370 1488.9075 0.3473 0.0000 35069.4465 -53000.9929 307.2567 -88070.4394 -52817.8624 308.7720 -11731.4980 626.1754 456275.4796 -21.7940 -22.0934 SMD 2578800 -18.8523 -6.25747 -20.579 0 -0 58.7191 PRESSURE: 2578800 -12220.5 95.24 -219.38 95.24 -11522.8 -33.6525 -212.79 -27.9545 -13183.4 GPRESSURE: 2578800 358.126 165.38 -129.237 367.448 582.578 4.5584 -2.48985 -250.692 -1131.52 PRESSAVG: 2578800 325.022 84.0957 -96.2407 84.0957 618.262 -60.9078 -89.6637 -53.7277 -1005.83 GPRESSAVG: 2578800 325.874 94.5748 -98.2163 71.9401 621.843 -59.3168 -83.152 -67.4884 -1004.03 ENERGY: 2578800 6445.5888 12206.6918 5029.5188 244.6396 -113372.7230 1254.7373 0.3883 0.0000 35202.7641 -52988.3943 308.4247 -88191.1584 -52807.7984 308.8226 -12308.9399 -63.6059 455538.7333 -20.8480 -18.7707 SMD 2578900 -18.324 -5.89809 -20.3166 0 0 -32.7903 PRESSURE: 2578900 -11657.2 253.014 180.167 253.014 -11289.4 99.9905 189.306 106.536 -13650.5 GPRESSURE: 2578900 601.382 -15.1101 174.535 -60.3221 787.361 -87.2552 196.719 21.4558 -1368.62 PRESSAVG: 2578900 432.963 71.3475 10.0053 71.3475 683.297 -16.7229 17.2759 -9.45952 -994.668 GPRESSAVG: 2578900 431.342 58.6946 8.50479 80.8908 670.278 -16.4928 7.87405 -24.4333 -992.188 ENERGY: 2578900 6400.5674 12169.0819 5047.6411 248.7708 -113357.8917 1127.2104 0.7967 0.0000 35255.4338 -53108.3896 308.8862 -88363.8234 -52919.5527 309.2090 -12199.0101 6.7089 454851.0605 40.5309 36.4774 SMD 2579000 -18.7812 -5.6638 -20.4405 0 -0 9.89425 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2579000 -12846.9 233.216 275.899 233.216 -11744.4 47.2756 279.89 45.0386 -13353.2 GPRESSURE: 2579000 -217.73 88.5498 202.023 6.333 522.304 198.615 252.023 257.431 -1342.63 PRESSAVG: 2579000 347.631 78.1938 1.19082 78.1938 838.557 -65.4306 8.80075 -64.2478 -1140.93 GPRESSAVG: 2579000 354.48 86.6981 -6.59248 70.9714 837.313 -69.0632 8.07713 -41.1156 -1149.1 TIMING: 2579000 CPU: 30268.4, 0.0228978/step Wall: 30268.4, 0.0228978/step, 29.7671 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2579000 6356.2960 12173.9070 5075.2831 260.9057 -113026.6839 890.8822 2.2448 0.0000 35177.8714 -53089.2937 308.2066 -88267.1651 -52900.3997 308.6706 -12648.1487 -346.0189 456001.2598 15.0867 14.2313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2579000 WRITING COORDINATES TO DCD FILE AT STEP 2579000 WRITING COORDINATES TO RESTART FILE AT STEP 2579000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2579000 FINISHED WRITING RESTART VELOCITIES SMD 2579100 -19.0711 -5.61277 -20.4308 0 -0 6.18848 PRESSURE: 2579100 -11737.6 152.009 -172.347 152.009 -11149.3 -367.703 -171.047 -364.176 -12828.2 GPRESSURE: 2579100 407.535 15.0347 -67.2682 191.214 818.276 -118.759 -94.068 -255.237 -1023.34 PRESSAVG: 2579100 402.903 -14.139 12.6315 -14.139 659.638 -83.4907 12.1571 -85.2203 -1097.14 GPRESSAVG: 2579100 403.405 -13.4719 24.497 -12.8587 664.092 -77.7885 9.58941 -87.6518 -1091.7 ENERGY: 2579100 6378.0283 12120.8998 5057.0479 261.5155 -113216.7090 1233.4475 1.2832 0.0000 35155.3050 -53009.1817 308.0089 -88164.4868 -52822.5429 308.4735 -11905.0365 67.4908 455824.7342 -11.5336 -8.0662 SMD 2579200 -18.9372 -5.2522 -20.6334 0 -0 76.2303 PRESSURE: 2579200 -11454.5 194.471 -76.4668 194.471 -10777.2 -150.972 -69.7177 -153.366 -12248.7 GPRESSURE: 2579200 888.34 200.567 -156.421 281.134 1309.02 -255.598 -144.391 -80.1686 -346.082 PRESSAVG: 2579200 475.01 49.5642 2.90054 49.5642 661.187 -25.2106 7.16857 -26.7089 -1124.44 GPRESSAVG: 2579200 470.286 52.7035 11.5514 47.023 666.98 -46.5138 16.2909 -21.6019 -1118.77 ENERGY: 2579200 6362.8877 12129.0298 5024.2904 237.5065 -113227.3933 1297.5798 1.2378 0.0000 35119.7406 -53055.1206 307.6973 -88174.8612 -52870.5405 308.7326 -11493.4932 617.0944 454153.3936 3.9179 6.1651 LDB: ============= START OF LOAD BALANCING ============== 30280.6 LDB: ============== END OF LOAD BALANCING =============== 30280.6 SMD 2579300 -19.1165 -5.23808 -20.6244 0 -0 72.7346 PRESSURE: 2579300 -11786 266.724 -99.7486 266.724 -11457.3 57.0058 -70.0765 30.9097 -13063.5 GPRESSURE: 2579300 501.6 74.4662 -78.1288 -46.1805 777.782 83.2821 -159.703 92.1002 -1093.61 PRESSAVG: 2579300 424.556 17.3689 7.88254 17.3689 662.348 -7.46571 19.5055 -16.7876 -1132.92 GPRESSAVG: 2579300 426.563 9.37937 0.265375 19.1407 667.851 7.68647 20.6009 -17.4892 -1140.34 ENERGY: 2579300 6323.3865 12119.5465 5010.1730 248.2859 -113143.6113 1102.0422 1.5543 0.0000 35239.1261 -53099.4966 308.7433 -88338.6227 -52911.4368 308.7384 -12102.2358 61.9229 454869.9661 -15.3384 -15.3084 LDB: ============= START OF LOAD BALANCING ============== 30282.9 LDB: TIME 30282.9 LOAD: AVG 1.50699 MAX 1.55052 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22563 LDB: TIME 30282.9 LOAD: AVG 1.50699 MAX 1.55052 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22563 LDB: ============== END OF LOAD BALANCING =============== 30282.9 SMD 2579400 -18.8937 -5.41343 -20.2809 0 0 -46.9266 PRESSURE: 2579400 -11785.5 322.217 119.39 322.217 -12035.1 88.2802 118.952 74.5095 -13637.9 GPRESSURE: 2579400 510.32 2.84307 210.969 99.0228 349.91 10.2992 -132.903 38.5258 -1492.04 PRESSAVG: 2579400 551.15 29.4346 66.7958 29.4346 709.406 -96.648 73.0727 -109.398 -1125.9 GPRESSAVG: 2579400 552.543 35.2529 66.845 28.9707 706.337 -89.6745 71.2045 -113.339 -1127.01 ENERGY: 2579400 6393.8173 12230.8534 5005.1249 263.7939 -113150.6378 1063.8363 2.2157 0.0000 35183.7025 -53007.2936 308.2577 -88190.9962 -52823.6980 308.9405 -12486.1821 -210.6043 454303.5188 44.8836 43.9570 SMD 2579500 -18.6792 -5.45869 -20.3151 0 0 -35.4076 PRESSURE: 2579500 -11783 26.3537 16.2833 26.3537 -11424.4 -139.756 20.0042 -155.476 -13888.8 GPRESSURE: 2579500 363.216 -11.7299 128.506 -109.633 746.114 23.7519 13.7574 67.1734 -1649.35 PRESSAVG: 2579500 526.113 -71.66 16.6615 -71.66 697.35 -24.3074 17.5669 -40.6326 -1166.23 GPRESSAVG: 2579500 522.495 -67.281 31.8474 -64.518 691.46 -33.3522 9.97194 -37.6488 -1164.41 ENERGY: 2579500 6441.9730 12289.0951 5088.8996 278.9273 -113157.1903 985.0018 2.1229 0.0000 34987.1548 -53084.0160 306.5357 -88071.1707 -52904.6195 309.3124 -12365.4016 -180.0075 455064.3710 19.0775 16.5154 SMD 2579600 -18.7552 -5.44933 -20.0649 0 0 -122.671 PRESSURE: 2579600 -11411.7 -124.945 -56.7553 -124.945 -11127.2 364.19 -48.8658 343.818 -13130.8 GPRESSURE: 2579600 701.491 -32.6373 141.685 -118.385 833.778 339.742 -48.2669 500.842 -1087.08 PRESSAVG: 2579600 497.557 41.2686 -14.9236 41.2686 733.654 -12.8452 -10.0957 -30.363 -1183.68 GPRESSAVG: 2579600 502.576 47.8628 -25.3669 39.7284 735.668 -9.64934 -2.27781 -24.6511 -1187.72 ENERGY: 2579600 6350.0760 12189.6838 5045.4512 233.9772 -113178.9049 1122.7019 2.6238 0.0000 35158.1827 -53076.2084 308.0341 -88234.3910 -52894.2499 308.4237 -11889.8949 149.3958 455049.4081 15.8455 16.8398 SMD 2579700 -18.8329 -5.29916 -20.3695 0 0 -17.2047 PRESSURE: 2579700 -11818.9 215.15 -111.203 215.15 -11802.6 232.57 -111.328 214.581 -13546.4 GPRESSURE: 2579700 475.024 338.968 11.4785 168.232 341.397 122.863 16.1574 131.395 -1591.09 PRESSAVG: 2579700 622.511 95.7232 94.1096 95.7232 701.058 108.556 101.422 90.8248 -1295.71 GPRESSAVG: 2579700 614.388 83.8075 97.4205 98.1445 703.902 105.413 99.0446 87.7405 -1294.2 ENERGY: 2579700 6351.7575 12366.6534 5050.3759 242.8226 -113443.6708 1097.6527 2.5786 0.0000 35198.5575 -53133.2727 308.3879 -88331.8301 -52944.0979 309.4151 -12389.2792 -258.2239 455871.6152 9.2867 8.0286 SMD 2579800 -18.7826 -5.32138 -20.4014 0 0 -6.44542 PRESSURE: 2579800 -11637.4 191.635 -11.1591 191.635 -11524.1 302.291 -19.0618 285.451 -13644.7 GPRESSURE: 2579800 737.815 232.502 225.654 172.642 680.652 173.612 -7.57716 203.7 -1426.59 PRESSAVG: 2579800 618.447 130.043 46.564 130.043 798.814 103.299 43.0138 85.2994 -1381.91 GPRESSAVG: 2579800 616.371 130.494 48.401 122.29 799.344 96.356 38.3675 77.6988 -1376.86 ENERGY: 2579800 6342.6305 12316.8337 5027.5550 249.3424 -113181.9305 913.4145 3.3889 0.0000 35148.6592 -53180.1063 307.9507 -88328.7655 -52995.2900 308.5626 -12268.7075 -2.7085 455603.8364 11.7845 12.9518 SMD 2579900 -18.6613 -5.31465 -20.4162 0 0 -1.67607 PRESSURE: 2579900 -12154.9 -93.896 -489.737 -93.896 -11425.6 -166.04 -490.845 -185.242 -14026.8 GPRESSURE: 2579900 48.4395 71.4817 -96.9432 2.37805 734.155 -160.37 -159.958 -101.565 -1698.51 PRESSAVG: 2579900 545.012 144.569 46.802 144.569 781.237 3.81026 42.3186 -17.4701 -1285.46 GPRESSAVG: 2579900 542.4 135.944 42.2426 156.67 779.091 2.0826 40.7714 -13.1126 -1284.51 ENERGY: 2579900 6354.2381 12348.5736 5009.4997 262.5647 -113142.2392 938.6938 1.8200 0.0000 35140.5578 -53086.2915 307.8797 -88226.8493 -52898.9344 308.9817 -12535.7798 -305.3047 456348.2586 13.5970 12.3262 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2580000 -18.8349 -4.8524 -20.0784 0 0 -119.381 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2580000 WRITING COORDINATES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2580000 -11232.1 132.414 -83.2681 132.414 -11944.2 -43.1292 -73.663 -67.0601 -13256.4 GPRESSURE: 2580000 683.141 103.189 50.8685 282.05 645.482 -147.587 -73.7271 -43.7737 -1095.51 PRESSAVG: 2580000 586.363 40.9978 -94.5864 40.9978 697.952 -128.326 -96.9973 -146.778 -1219.64 GPRESSAVG: 2580000 587.859 47.6373 -94.7021 30.0479 705.13 -121.117 -82.6938 -149.559 -1222.15 TIMING: 2580000 CPU: 30291.3, 0.0229363/step Wall: 30291.3, 0.0229363/step, 29.8108 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580000 6358.0769 12342.4959 5081.6365 223.7736 -113387.9334 1105.8807 1.0526 0.0000 35254.3884 -53020.6288 308.8770 -88275.0171 -52829.8143 309.0127 -12144.2794 77.7054 456373.6906 21.5588 23.6137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2580000 WRITING VELOCITIES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART VELOCITIES SMD 2580100 -18.9526 -4.91317 -20.0668 0 0 -123.737 PRESSURE: 2580100 -11183.4 94.1519 69.649 94.1519 -11982.1 -26.2738 89.5653 -50.9856 -13150.9 GPRESSURE: 2580100 865.984 72.5881 -53.7503 71.9726 606.041 -208.342 45.6651 -58.904 -860.065 PRESSAVG: 2580100 535.077 25.4007 11.991 25.4007 636.032 -80.9275 26.5621 -105.375 -1209.59 GPRESSAVG: 2580100 537.297 23.0877 4.02087 24.9767 631.081 -77.8676 9.7582 -97.7565 -1204.17 ENERGY: 2580100 6362.7162 12223.2707 5024.5909 234.7852 -113611.3065 1283.4043 1.7389 0.0000 35354.0064 -53126.7937 309.7498 -88480.8001 -52941.7713 309.6415 -12105.4664 203.9869 455631.7300 -12.8269 -11.9299 SMD 2580200 -18.9354 -5.16067 -20.2689 0 0 -53.8831 PRESSURE: 2580200 -11675.9 24.1064 -70.1949 24.1064 -11665.8 120.589 -65.5987 121.943 -13538.9 GPRESSURE: 2580200 272.695 138.029 -80.3643 114.534 663.195 -5.06241 105.536 50.294 -1539.38 PRESSAVG: 2580200 609.217 49.579 -51.6142 49.579 573.597 -164.713 -41.5727 -167.782 -1248.53 GPRESSAVG: 2580200 612.324 51.8185 -46.9497 45.2135 575.792 -160.895 -39.3894 -164.788 -1257.9 ENERGY: 2580200 6374.0074 12172.5143 5068.7215 247.3090 -113307.2718 990.3140 1.9737 0.0000 35318.4504 -53133.9816 309.4383 -88452.4319 -52944.2806 309.5805 -12293.5223 -201.1629 456605.8149 -21.9042 -23.2619 SMD 2580300 -18.9415 -5.14967 -20.1358 0 0 -100.451 PRESSURE: 2580300 -11542.9 124.571 -28.5474 124.571 -12005.9 264.826 -20.9732 260.675 -12891.4 GPRESSURE: 2580300 526.702 140.168 -74.8261 223.846 325.66 54.5703 8.46762 223.911 -1028.82 PRESSAVG: 2580300 608.782 113.054 24.7065 113.054 607.055 -90.9762 30.284 -90.8088 -1196.08 GPRESSAVG: 2580300 605.431 106.015 24.8525 119.078 602.492 -89.4933 26.9424 -100.85 -1190.12 ENERGY: 2580300 6396.2865 12154.5633 4995.4303 234.8706 -113475.3537 1257.0491 1.2473 0.0000 35274.0655 -53161.8411 309.0494 -88435.9066 -52975.7706 308.7067 -12146.7063 -58.8200 455761.5243 6.5873 5.9355 SMD 2580400 -18.7834 -5.10058 -20.1947 0 0 -80.3573 PRESSURE: 2580400 -12115.9 55.1558 -21.4379 55.1558 -12201.5 -217.259 -18.8261 -215.823 -13943.5 GPRESSURE: 2580400 172.472 -81.0184 -108.603 -257.184 140.912 -71.5124 39.0609 -75.7393 -1928.12 PRESSAVG: 2580400 594.662 88.286 33.1219 88.286 606.39 -105.663 38.9946 -108.977 -1245.45 GPRESSAVG: 2580400 601.543 85.9297 28.6948 94.9288 601.589 -85.8989 42.6224 -124.669 -1235.92 ENERGY: 2580400 6436.7989 12154.7624 5024.2686 256.7996 -113031.7160 730.4572 0.6573 0.0000 35236.9454 -53191.0266 308.7242 -88427.9720 -52997.1526 308.8897 -12753.6316 -538.2436 456551.8485 -14.8008 -10.9296 SMD 2580500 -18.6156 -5.21812 -20.3687 0 0 -20.2397 PRESSURE: 2580500 -11660 238.667 256.849 238.667 -11558 191.361 252.627 190.941 -13352.5 GPRESSURE: 2580500 554.026 -112.771 123.555 109.359 527.355 186.651 94.0468 33.6199 -1179.09 PRESSAVG: 2580500 569.529 -0.568269 -41.3129 -0.568269 646.068 -95.6057 -42.2928 -94.7327 -1186.93 GPRESSAVG: 2580500 564.864 5.16622 -40.0272 -3.03635 647.584 -125.728 -28.0884 -83.2729 -1191.94 ENERGY: 2580500 6451.4547 12229.7357 5107.5087 253.1676 -113626.9369 1339.9570 1.0492 0.0000 35173.8399 -53070.2242 308.1713 -88244.0640 -52886.4017 309.2973 -12190.1492 -32.5701 454170.4154 9.5564 6.8371 SMD 2580600 -17.9971 -5.64133 -20.2204 0 0 -72.1068 PRESSURE: 2580600 -11511.4 -5.37587 57.6019 -5.37587 -11649.4 -27.679 55.2335 -33.0348 -13126.5 GPRESSURE: 2580600 812.103 -124.264 136.597 -303.261 540.275 161.767 90.3144 -137.915 -938.384 PRESSAVG: 2580600 522.263 92.2575 -74.3375 92.2575 616.283 -179.782 -77.3934 -181.232 -1189.51 GPRESSAVG: 2580600 523.519 100.383 -77.7789 87.2563 617.761 -179.258 -84.3098 -177.236 -1190.03 ENERGY: 2580600 6418.8358 12262.8855 5066.9047 250.2331 -113294.7424 1057.6245 1.0298 0.0000 35265.0594 -52972.1696 308.9705 -88237.2290 -52788.1087 309.0803 -12095.7611 137.9980 454602.3026 -16.9893 -16.2508 SMD 2580700 -17.7192 -5.9016 -20.667 0 -0 82.686 PRESSURE: 2580700 -12107.7 384.927 -149.924 384.927 -11915 -379.77 -150.237 -383.246 -13148.3 GPRESSURE: 2580700 515.04 363.386 -227.93 191.661 232.621 -364.139 -6.43544 -281.8 -1064.53 PRESSAVG: 2580700 533.02 97.3166 5.2499 97.3166 488.965 -47.4803 5.96177 -56.5239 -1101.19 GPRESSAVG: 2580700 530.237 97.7629 15.5421 95.1444 490.691 -41.7548 -8.67773 -43.934 -1092.48 ENERGY: 2580700 6351.5888 12246.3820 5070.9366 249.6670 -113345.5819 1155.7652 0.9957 0.0000 35250.7546 -53019.4919 308.8452 -88270.2466 -52823.9729 309.7074 -12390.3265 -105.6242 454251.0394 -26.4017 -23.8502 SMD 2580800 -18.1767 -5.81962 -20.5676 0 -0 47.7888 PRESSURE: 2580800 -11282 -164.341 -295.209 -164.341 -11893.9 -169.145 -290.244 -179.428 -13519.9 GPRESSURE: 2580800 893.811 -274.379 -236.198 -150.693 513.712 -245.799 36.0862 -399.369 -1170.26 PRESSAVG: 2580800 625.583 -22.2755 -25.1252 -22.2755 541.793 21.1243 -24.4092 12.7043 -1078.16 GPRESSAVG: 2580800 621.617 -13.8852 -28.0604 -10.5853 551.297 23.3752 -9.50305 -5.25142 -1081.84 ENERGY: 2580800 6321.0551 12312.4502 4998.3303 247.8230 -113674.3536 1185.0561 0.4989 0.0000 35544.7402 -53064.3998 311.4209 -88609.1400 -52863.4340 309.4492 -12231.8987 79.0884 453021.7581 29.7389 30.3590 SMD 2580900 -17.6644 -5.65773 -20.8027 0 -0 129.11 PRESSURE: 2580900 -12223.9 -76.955 -357.373 -76.955 -11668.1 109.609 -347.91 103.15 -12787.1 GPRESSURE: 2580900 442.004 -216.481 -198.874 -224.373 760.832 6.09161 -222.75 21.6284 -714.051 PRESSAVG: 2580900 529.42 77.6422 -93.3658 77.6422 547.239 -9.47353 -85.7365 -19.1892 -1112.27 GPRESSAVG: 2580900 525.171 70.239 -94.2167 71.3813 548.491 -7.01855 -80.5896 -21.8218 -1122.09 ENERGY: 2580900 6345.2223 12286.7334 5008.8620 239.8860 -113294.9816 1046.1127 1.2993 0.0000 35365.9781 -53000.8879 309.8547 -88366.8659 -52816.0700 310.0140 -12226.3726 162.9284 454020.5793 -11.8710 -16.1439 SMD 2581000 -17.1775 -5.87151 -20.5058 0 -0 25.6409 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2581000 -11445 87.6372 -175.95 87.6372 -11130 -271.027 -165.418 -278.201 -13043.2 GPRESSURE: 2581000 1115.22 43.3849 -163.747 248.855 1110.2 -295.627 -110.722 -323.425 -839.848 PRESSAVG: 2581000 526.75 121.747 -72.0276 121.747 619.693 -70.3989 -60.3426 -75.9528 -1149.56 GPRESSAVG: 2581000 532.945 120.758 -78.2272 117.273 611.345 -70.021 -54.3122 -68.2618 -1151.37 TIMING: 2581000 CPU: 30314.3, 0.0229883/step Wall: 30314.3, 0.0229883/step, 29.8721 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2581000 6310.7731 12218.4141 5025.5169 238.8256 -113328.3353 1191.0353 1.5715 0.0000 35359.0404 -52983.1585 309.7939 -88342.1989 -52791.4383 309.3390 -11872.7350 461.8561 453993.0876 -1.0377 -2.3587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2581000 WRITING COORDINATES TO DCD FILE AT STEP 2581000 WRITING COORDINATES TO RESTART FILE AT STEP 2581000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2581000 FINISHED WRITING RESTART VELOCITIES SMD 2581100 -16.938 -6.39943 -19.8111 0 0 -216.051 PRESSURE: 2581100 -11973.1 -197.312 -146.915 -197.312 -10895.6 5.82461 -133.016 -3.92949 -12819.7 GPRESSURE: 2581100 399.253 45.7395 -56.4078 16.4694 1141.53 -45.5156 76.3992 19.8897 -730.818 PRESSAVG: 2581100 542.313 101.553 -200.472 101.553 752.668 33.0738 -186.613 27.4059 -1253.73 GPRESSAVG: 2581100 542.191 97.0625 -193.724 115.096 748.13 24.6196 -202.064 25.3215 -1256.68 ENERGY: 2581100 6343.2684 12202.4293 5050.1179 242.8311 -113214.8155 1171.7978 1.5057 0.0000 35199.1370 -53003.7283 308.3929 -88202.8653 -52816.5659 309.2764 -11896.1323 269.9889 453867.2903 13.7500 11.2129 SMD 2581200 -16.5122 -6.17685 -19.4741 0 0 -333.456 PRESSURE: 2581200 -11986.6 115.365 -323.632 115.365 -11468.4 -246.093 -308.552 -255.357 -13611.2 GPRESSURE: 2581200 329.89 33.6182 -83.9381 240.568 689.183 86.4298 -12.0051 -153.64 -1277.53 PRESSAVG: 2581200 410.812 85.1648 -130.517 85.1648 773.471 -66.1799 -117.809 -76.8642 -1192.49 GPRESSAVG: 2581200 408.155 91.2328 -130.577 76.8202 770.939 -59.9857 -111.348 -69.4265 -1184.44 ENERGY: 2581200 6504.2349 12224.7936 4991.7284 236.7862 -113376.8186 988.0170 0.7622 0.0000 35355.0041 -53075.4922 309.7586 -88430.4962 -52885.2660 308.6237 -12355.4053 -86.1530 454410.9702 -2.7343 -1.7805 SMD 2581300 -16.9356 -6.48058 -19.5614 0 0 -303.487 PRESSURE: 2581300 -11476.3 -287.18 -172.23 -287.18 -11742.6 -329.298 -152.461 -342.674 -13454.9 GPRESSURE: 2581300 606.354 -357.283 -102.015 -80.5831 411.317 -88.8125 -131.541 -284.233 -1401.15 PRESSAVG: 2581300 552.325 34.0078 -162.456 34.0078 674.355 16.4696 -144.528 1.89706 -1170.43 GPRESSAVG: 2581300 555.121 20.0521 -169.694 37.2957 688.867 21.6465 -139.993 -8.19063 -1174.25 ENERGY: 2581300 6400.7209 12261.2696 5077.4054 229.0706 -113347.3885 1104.0058 1.4079 0.0000 35264.4148 -53009.0936 308.9649 -88273.5084 -52821.0644 309.0835 -12224.6045 -127.8263 454547.8275 18.7485 23.2448 SMD 2581400 -17.1709 -6.60158 -20.5736 0 -0 47.817 PRESSURE: 2581400 -11710.9 -38.987 -289.533 -38.987 -11529.4 -240.008 -279.044 -253.744 -13209.9 GPRESSURE: 2581400 339.061 123.168 -161.642 25.098 739.575 -251.513 -274.556 -112.246 -1109.02 PRESSAVG: 2581400 566.829 44.7051 -88.1819 44.7051 699.159 -124.775 -73.4837 -136.296 -1251.3 GPRESSAVG: 2581400 571.266 50.1086 -79.9479 42.961 693.971 -136.275 -77.7129 -132.707 -1256.05 ENERGY: 2581400 6435.6145 12193.4007 5096.7172 246.3335 -113114.9588 1034.7940 1.6851 0.0000 35078.8415 -53027.5724 307.3390 -88106.4139 -52838.9809 309.2969 -12150.0983 -10.1295 456231.6679 4.8971 3.0618 SMD 2581500 -17.6085 -6.17683 -21.0531 0 -0 214.03 PRESSURE: 2581500 -12280.3 -310.35 -84.899 -310.35 -11665.3 -37.4701 -82.6332 -57.5402 -14056.1 GPRESSURE: 2581500 489.49 -135.249 -3.54854 -56.2965 797.77 -126.375 -106.547 59.7317 -1647.76 PRESSAVG: 2581500 519.547 -65.1832 -142.314 -65.1832 732.032 -113.298 -136.05 -129.654 -1302.38 GPRESSAVG: 2581500 520.86 -56.4722 -145.765 -64.7339 732.889 -102.34 -144.21 -127.956 -1298.1 ENERGY: 2581500 6442.3282 12253.7061 5034.4036 240.0085 -113674.9827 1333.6807 2.0171 0.0000 35318.1515 -53050.6871 309.4357 -88368.8385 -52864.4922 308.8151 -12667.2504 -120.1680 455618.3423 -16.9345 -14.7848 SMD 2581600 -17.9817 -6.00282 -20.6913 0 -0 87.9784 PRESSURE: 2581600 -11540.6 33.8894 -226.557 33.8894 -11245.6 88.7851 -228.776 78.3249 -13146.5 GPRESSURE: 2581600 753.203 -1.00361 -160.351 125.036 958.463 -36.4723 -71.0791 -179.209 -909.995 PRESSAVG: 2581600 457.815 4.9015 -117.599 4.9015 752.602 -111.164 -119.811 -126.208 -1211.82 GPRESSAVG: 2581600 446.636 1.01827 -118.839 9.7652 750.835 -117.489 -111.754 -130.711 -1206.35 ENERGY: 2581600 6441.8085 12245.5751 5024.0956 236.9689 -113352.3615 1227.8676 0.7572 0.0000 35167.4867 -53007.8018 308.1156 -88175.2885 -52823.3605 309.1973 -11977.5607 267.2233 455476.0415 -0.4672 -2.9613 SMD 2581700 -17.7591 -6.08332 -20.1102 0 0 -114.218 PRESSURE: 2581700 -12162.5 345.993 -408.597 345.993 -11773.5 110.028 -406.206 98.414 -13613.2 GPRESSURE: 2581700 200.961 431.298 -544.277 364.931 155.562 27.4989 -180.707 55.0461 -1500.76 PRESSAVG: 2581700 578.489 21.0821 -168.577 21.0821 697.317 -129.426 -169.182 -141.535 -1181.5 GPRESSAVG: 2581700 574.83 12.7844 -155.527 12.5954 702.619 -132.574 -184.512 -136.233 -1189.36 ENERGY: 2581700 6469.8480 12099.6931 5039.6747 256.9032 -113079.7216 993.5469 0.9030 0.0000 35175.2794 -53043.8733 308.1839 -88219.1528 -52856.7088 309.1661 -12516.4178 -381.4119 455638.3207 31.4343 29.3620 SMD 2581800 -17.5191 -5.99437 -19.9817 0 0 -159.214 PRESSURE: 2581800 -12021.1 186.636 -228.025 186.636 -11217.3 133.079 -223.341 119.611 -13130.9 GPRESSURE: 2581800 615.538 89.7247 -127.71 135.309 829.561 -62.5401 -59.3551 74.2921 -1116.99 PRESSAVG: 2581800 517.497 119.348 -183.777 119.348 678.011 -114.634 -181.259 -125.108 -1230.59 GPRESSAVG: 2581800 531.569 121.307 -186.273 114.682 661.918 -116.622 -168.744 -118.019 -1225.97 ENERGY: 2581800 6447.5744 12312.8015 5026.2967 243.3496 -113535.8900 1241.4554 2.5761 0.0000 35148.3425 -53113.4938 307.9479 -88261.8364 -52920.0886 309.3539 -12123.0765 109.3693 455573.9016 -11.6940 -10.8285 SMD 2581900 -17.9604 -5.91365 -20.0729 0 0 -127.885 PRESSURE: 2581900 -11652.7 274.551 -73.3505 274.551 -10640.4 260.751 -75.534 249.036 -13310.8 GPRESSURE: 2581900 552.602 93.2705 123.988 163.577 1103.49 126.009 75.6748 187.912 -1097.37 PRESSAVG: 2581900 489.748 107.512 -143.666 107.512 796.182 -85.5527 -143.133 -98.2461 -1225.28 GPRESSAVG: 2581900 491.695 112.892 -162.379 106.55 798.425 -73.7052 -140.243 -106.064 -1227.19 ENERGY: 2581900 6444.1759 12149.4379 5042.3706 223.1472 -113469.3549 1207.1099 2.1781 0.0000 35267.7578 -53133.1776 308.9942 -88400.9354 -52947.7706 308.7897 -11867.9754 186.2408 454734.9719 20.2162 20.9774 SMD 2582000 -18.3624 -5.97299 -20.515 0 -0 25.3525 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2582000 -12320.1 431.698 -323.208 431.698 -10909.9 15.1627 -331.414 8.3415 -13340.8 GPRESSURE: 2582000 165.134 435.226 -306.455 177.318 898.639 137.058 -144.154 125.769 -1081.47 PRESSAVG: 2582000 423.236 106.583 -124.745 106.583 796.492 -68.8069 -129.902 -77.2354 -1232.58 GPRESSAVG: 2582000 420.02 103.098 -121.556 118.709 797.034 -62.6274 -136.763 -82.4582 -1233.96 TIMING: 2582000 CPU: 30337.3, 0.0229924/step Wall: 30337.3, 0.0229924/step, 29.871 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2582000 6373.0968 12188.7645 5034.9255 232.8920 -113397.0271 1066.8344 2.0430 0.0000 35327.3871 -53171.0838 309.5166 -88498.4709 -52976.0018 308.1799 -12190.2448 -5.8986 454224.9979 -4.2843 -5.6365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2582000 WRITING COORDINATES TO DCD FILE AT STEP 2582000 WRITING COORDINATES TO RESTART FILE AT STEP 2582000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2582000 FINISHED WRITING RESTART VELOCITIES SMD 2582100 -18.4334 -5.76675 -20.4826 0 -0 13.7454 PRESSURE: 2582100 -12022.5 -34.5198 -306.273 -34.5198 -11432.1 75.0585 -307.483 76.5848 -13411.4 GPRESSURE: 2582100 679.272 123.34 -284.683 -5.02702 1071.12 154.744 -246.887 195.638 -1208 PRESSAVG: 2582100 573.802 87.6944 -212.272 87.6944 669.74 -85.5856 -218.655 -88.033 -1299.84 GPRESSAVG: 2582100 575.279 97.7123 -203.05 80.5108 674.209 -90.2173 -212.678 -77.3428 -1290.84 ENERGY: 2582100 6471.0145 12335.8436 4977.8707 235.5822 -113413.8401 1222.1547 2.8196 0.0000 34995.0506 -53173.5041 306.6049 -88168.5548 -52989.4614 308.3009 -12288.6606 180.7990 453917.9588 -18.7661 -13.7828 SMD 2582200 -18.1437 -5.55403 -20.127 0 0 -110.126 PRESSURE: 2582200 -11912.8 38.9071 14.026 38.9071 -12028.5 2.16882 12.8166 5.30984 -13539.6 GPRESSURE: 2582200 442.508 173.698 -164.87 7.16899 467.961 157.864 -270.256 85.0028 -1377.66 PRESSAVG: 2582200 518.691 140.254 -125.77 140.254 702.193 14.5941 -128.721 20.2021 -1225.92 GPRESSAVG: 2582200 514.846 133.968 -130.382 138.929 710.345 15.7883 -130.855 17.2281 -1231.76 ENERGY: 2582200 6467.0341 12170.1551 5007.4046 249.0061 -113663.2185 1192.9890 3.5690 0.0000 35316.8194 -53256.2414 309.4240 -88573.0607 -53072.0240 308.3654 -12493.6220 -155.7319 454974.1915 -1.6791 -2.1884 SMD 2582300 -17.933 -5.40754 -20.3131 0 0 -45.8186 PRESSURE: 2582300 -11602.1 159.191 -222.002 159.191 -11441 129.234 -221.496 116.365 -13307.7 GPRESSURE: 2582300 807.2 128.02 -80.9179 173.251 954.905 198.573 -70.4941 141.397 -1026.19 PRESSAVG: 2582300 528.542 8.89754 -150.938 8.89754 607.676 7.87398 -151.225 3.96452 -1244.7 GPRESSAVG: 2582300 528.6 9.33199 -146.125 8.46811 604.568 -3.92081 -162.2 -1.38538 -1248.78 ENERGY: 2582300 6422.6498 12360.3643 5011.6546 252.0104 -114008.9742 1482.5842 3.7770 0.0000 35224.3381 -53251.5959 308.6137 -88475.9339 -53064.4633 308.6225 -12116.9231 245.3049 454764.1837 -36.1613 -38.5382 SMD 2582400 -17.6543 -5.5404 -20.2956 0 0 -52.2655 PRESSURE: 2582400 -12144.2 183.657 -210.315 183.657 -11975.9 -281.491 -209.581 -294.965 -13477 GPRESSURE: 2582400 304.301 79.9116 -338.571 125.802 667.942 -235.451 -159.656 -164.256 -1447.47 PRESSAVG: 2582400 555.966 134.167 -85.2843 134.167 608.243 -88.1291 -84.082 -101.786 -1116.89 GPRESSAVG: 2582400 555.815 129.752 -85.43 135.079 613.14 -77.8074 -72.7708 -97.4001 -1111.17 ENERGY: 2582400 6428.8028 12311.0832 4961.9847 240.4194 -113439.8218 1020.4355 3.3354 0.0000 35147.9722 -53325.7885 307.9447 -88473.7607 -53136.9195 309.0023 -12532.3509 -158.4087 455087.8378 15.7745 19.2626 SMD 2582500 -17.5531 -5.49052 -20.3606 0 0 -30.023 PRESSURE: 2582500 -11256.3 11.924 68.8324 11.924 -11449.4 5.69324 60.8479 -10.138 -13095.3 GPRESSURE: 2582500 856.37 -142.068 -4.70441 163.565 867.685 -153.096 -274.621 24.067 -1218.03 PRESSAVG: 2582500 612.47 50.0638 54.0877 50.0638 657.919 2.23703 51.1094 -13.4588 -1223.95 GPRESSAVG: 2582500 606.202 49.1846 44.8156 43.5256 653.117 3.94113 46.0932 -21.5581 -1228.99 ENERGY: 2582500 6429.7620 12098.4876 5003.8395 261.7033 -113522.1485 1336.4769 3.0670 0.0000 35058.4892 -53330.3230 307.1607 -88388.8122 -53141.2024 308.4405 -11933.6558 168.6760 454667.4900 15.4788 10.1091 SMD 2582600 -17.6794 -5.70075 -20.5744 0 -0 43.9201 PRESSURE: 2582600 -11246.1 11.9211 197.738 11.9211 -11995.6 338.54 189.115 330.002 -13407.7 GPRESSURE: 2582600 747.047 84.9283 155.626 172.662 288.127 -1.17185 162.07 -115.756 -1141.79 PRESSAVG: 2582600 586.375 57.0716 -24.915 57.0716 507.238 -38.2836 -31.6679 -49.1145 -1086.98 GPRESSAVG: 2582600 588.503 60.6422 -20.6591 67.9895 498.107 -56.5468 -35.6221 -42.7813 -1086.78 ENERGY: 2582600 6528.2383 12083.3233 5065.3381 234.6106 -113324.0865 1082.5742 3.1330 0.0000 35037.3378 -53289.5312 306.9754 -88326.8689 -53100.4330 307.6885 -12216.4584 -35.5404 455606.7843 2.2123 -0.0575 SMD 2582700 -17.3656 -5.62312 -20.9065 0 -0 158.92 PRESSURE: 2582700 -11483.9 361.612 161.862 361.612 -11922.3 156.258 152.147 143.057 -13212.6 GPRESSURE: 2582700 591.823 189.066 150.091 167.608 449.323 -156.955 50.083 -190.71 -1163.18 PRESSAVG: 2582700 729.274 -1.51076 79.1982 -1.51076 572.41 -75.339 69.5494 -87.6989 -1264.18 GPRESSAVG: 2582700 738.743 -1.91918 81.9248 0.220988 574.255 -61.7233 77.5534 -90.1802 -1262.26 ENERGY: 2582700 6490.8400 12209.3847 4967.8440 251.0170 -113467.2314 1325.0884 2.5325 0.0000 35004.9520 -53215.5727 306.6916 -88220.5248 -53026.1228 308.4972 -12206.2731 -40.6790 456424.9050 12.5020 16.9139 SMD 2582800 -17.7296 -5.93615 -20.6164 0 -0 57.7943 PRESSURE: 2582800 -11558.4 544.871 261.891 544.871 -11522.7 127.727 257.146 113.161 -13168 GPRESSURE: 2582800 479.29 397.401 109.33 221.252 746.943 205.8 13.8543 53.2826 -1083.74 PRESSAVG: 2582800 614.562 90.6834 66.2709 90.6834 591.801 -127.444 59.2921 -143.133 -1212.27 GPRESSAVG: 2582800 601.128 86.81 59.1241 88.4423 596.981 -131.139 56.632 -130.48 -1215.6 ENERGY: 2582800 6513.6806 12289.1180 4989.1496 255.4867 -113259.8305 1081.3797 2.1112 0.0000 34974.1499 -53154.7550 306.4217 -88128.9048 -52971.2412 308.5583 -12083.0091 47.4973 455318.5441 -1.9693 -5.8291 SMD 2582900 -17.3868 -6.30039 -20.3339 0 0 -40.6797 PRESSURE: 2582900 -11089.1 -8.24362 45.6269 -8.24362 -11312.8 19.3411 46.46 5.99861 -13831.7 GPRESSURE: 2582900 1027.48 96.7341 167.586 95.5655 764.755 -16.4351 -12.9702 184.774 -1380.22 PRESSAVG: 2582900 691.016 44.0345 12.978 44.0345 687.844 51.2025 11.5515 36.6851 -1302.61 GPRESSAVG: 2582900 696.468 50.5094 14.1714 27.914 691.341 52.8109 10.3269 28.1039 -1299.44 ENERGY: 2582900 6346.0950 12216.8760 5098.3860 284.3543 -113524.3511 1096.6741 2.9663 0.0000 35417.9280 -53061.0714 310.3099 -88478.9994 -52875.2017 309.1987 -12077.8643 137.3370 455092.4241 25.4160 29.4552 SMD 2583000 -16.6496 -5.95338 -20.105 0 0 -120.555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2583000 -11436.6 118.837 -236.32 118.837 -11362.6 96.9564 -226.777 95.5685 -13371.4 GPRESSURE: 2583000 735.082 -187.655 -50.447 8.4976 951.227 102.12 -141.429 205.033 -1031.97 PRESSAVG: 2583000 652.909 -25.2466 38.8054 -25.2466 528.434 -93.9687 42.075 -98.3963 -1202.77 GPRESSAVG: 2583000 654.248 -37.6853 47.8031 -8.254 530.065 -94.1969 48.9909 -98.5514 -1200.29 TIMING: 2583000 CPU: 30360.2, 0.0229174/step Wall: 30360.2, 0.0229174/step, 29.7671 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2583000 6481.0950 12210.1425 5071.1386 250.6420 -113606.0816 1242.5244 2.1039 0.0000 35239.7630 -53108.6721 308.7489 -88348.4352 -52923.9598 310.0946 -12056.8585 218.1127 455701.1488 -7.1415 -5.3266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2583000 WRITING COORDINATES TO DCD FILE AT STEP 2583000 WRITING COORDINATES TO RESTART FILE AT STEP 2583000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2583000 FINISHED WRITING RESTART VELOCITIES SMD 2583100 -16.7934 -6.12196 -20.4657 0 -0 4.40206 PRESSURE: 2583100 -11484 208.332 -24.7808 208.332 -11624.8 437.781 -16.5061 436.753 -13799.6 GPRESSURE: 2583100 807.388 -254.184 149.039 12.5876 698.761 226.357 19.5427 407.762 -1153.79 PRESSAVG: 2583100 732.395 -16.4161 25.1816 -16.4161 729.701 -2.77994 34.786 -4.10799 -1368.72 GPRESSAVG: 2583100 723.734 -13.2417 23.5204 -12.7926 718.499 -2.73536 26.6095 -13.5531 -1367.42 ENERGY: 2583100 6506.8033 12274.4856 5020.6103 260.8589 -113922.8496 1483.1612 1.0415 0.0000 35375.5792 -53000.3095 309.9388 -88375.8887 -52819.8926 309.8388 -12302.8257 117.4545 455437.9419 31.1266 24.9368 SMD 2583200 -17.6885 -6.09804 -20.369 0 0 -29.5214 PRESSURE: 2583200 -11259.8 314.846 -83.1415 314.846 -11427.6 -41.9534 -68.3749 -45.0328 -13581.3 GPRESSURE: 2583200 916.985 103.643 -50.1939 37.6409 770.819 -180.693 49.8279 80.167 -1036.22 PRESSAVG: 2583200 660.175 64.2834 42.4094 64.2834 644.665 60.7699 52.6253 57.4482 -1414.57 GPRESSAVG: 2583200 670.062 71.5835 37.5733 43.2031 642.344 53.183 64.56 64.7641 -1419.32 ENERGY: 2583200 6435.5327 12385.5275 5056.0298 244.5472 -113612.1465 1304.2868 1.2727 0.0000 35219.8707 -52965.0791 308.5746 -88184.9498 -52778.6245 309.9271 -12089.5669 217.1937 455832.8716 -36.5766 -35.6384 LDB: ============= START OF LOAD BALANCING ============== 30372.4 LDB: ============== END OF LOAD BALANCING =============== 30372.4 SMD 2583300 -18.3227 -5.85881 -20.36 0 0 -32.9853 PRESSURE: 2583300 -11462.5 167.928 -381.737 167.928 -11098.8 -96.5157 -368.602 -93.9353 -13737.1 GPRESSURE: 2583300 528.424 148.199 10.1169 112.873 941.157 -13.1035 -69.3976 -131.328 -1641.07 PRESSAVG: 2583300 677.297 -32.423 54.6224 -32.423 622.701 -31.3128 68.6353 -33.7031 -1289.54 GPRESSAVG: 2583300 674.406 -43.6266 68.5657 -4.44528 631.857 -26.8793 53.1694 -33.7601 -1295.88 ENERGY: 2583300 6377.0964 12200.6662 5017.3380 249.2743 -113568.3708 1362.0061 1.7742 0.0000 35282.8933 -53077.3222 309.1268 -88360.2155 -52884.7009 309.7996 -12099.4833 -57.1616 456160.6337 3.4869 3.4625 LDB: ============= START OF LOAD BALANCING ============== 30374.7 LDB: TIME 30374.7 LOAD: AVG 1.51405 MAX 1.55814 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23312 LDB: TIME 30374.7 LOAD: AVG 1.51405 MAX 1.55814 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23312 LDB: ============== END OF LOAD BALANCING =============== 30374.7 SMD 2583400 -18.3307 -5.93246 -20.3423 0 0 -39.5141 PRESSURE: 2583400 -11948 -34.2533 255.447 -34.2533 -11811.2 153.098 273.021 150.747 -13466.2 GPRESSURE: 2583400 183.227 -77.6575 273.644 -24.9775 541.14 51.2592 260.684 -108.147 -1361.36 PRESSAVG: 2583400 690.526 28.032 61.3399 28.032 677.092 -53.171 76.3465 -49.5628 -1363.9 GPRESSAVG: 2583400 690.365 40.8485 45.2151 15.8743 679.106 -54.0279 78.497 -43.3548 -1358.67 ENERGY: 2583400 6485.8293 12186.0857 5080.2486 247.9653 -113548.0902 1199.4027 1.7873 0.0000 35335.8357 -53010.9355 309.5906 -88346.7713 -52830.8556 309.4985 -12408.4541 -212.3324 456763.6261 1.2392 3.6006 SMD 2583500 -18.2207 -5.97517 -20.5171 0 -0 20.8643 PRESSURE: 2583500 -11633.4 -20.5607 144.94 -20.5607 -11681.2 -73.5577 156.23 -79.5188 -13550.5 GPRESSURE: 2583500 808.37 -99.4741 48.2001 -213.977 749.013 -99.4672 -91.0754 -96.2602 -1506.7 PRESSAVG: 2583500 687.885 -37.1795 -2.43113 -37.1795 480.139 -32.0594 11.0158 -38.2941 -1103.07 GPRESSAVG: 2583500 687.97 -36.4092 -3.4738 -39.7678 481.883 -29.4432 5.07766 -46.3785 -1093.13 ENERGY: 2583500 6400.5867 12261.2760 5039.9562 272.0192 -113429.4641 1202.2601 1.6011 0.0000 35181.9659 -53069.7988 308.2425 -88251.7647 -52878.1408 308.8811 -12288.3626 16.8941 456113.6691 21.6531 25.5732 SMD 2583600 -18.4271 -6.22787 -20.5678 0 -0 38.1313 PRESSURE: 2583600 -11771.5 50.4269 216.49 50.4269 -11698.3 122.527 220.787 117.297 -13128.7 GPRESSURE: 2583600 547.26 -67.1387 62.9694 -7.86316 630.531 -129.665 218.963 200.016 -1020.28 PRESSAVG: 2583600 737.934 17.4446 2.31818 17.4446 571.614 20.8288 11.4937 16.0026 -1283.22 GPRESSAVG: 2583600 741.493 10.2238 12.7165 19.2784 567.048 20.6865 23.7045 18.7313 -1291.91 ENERGY: 2583600 6410.2375 12198.5489 4979.9368 252.7481 -113475.0098 1289.8770 1.0714 0.0000 35281.4692 -53061.1209 309.1143 -88342.5901 -52874.4084 309.3114 -12199.4892 52.5051 455454.3824 8.7768 5.5437 SMD 2583700 -18.3443 -5.94883 -20.8682 0 -0 142.16 PRESSURE: 2583700 -11728.9 84.7104 -346.019 84.7104 -12090.7 -109.758 -346.491 -117.792 -13309.7 GPRESSURE: 2583700 735.799 -49.8911 -90.1641 -43.5343 453.226 -193.54 -236.666 -163.768 -1267.11 PRESSAVG: 2583700 646.835 -38.3977 38.6182 -38.3977 514.247 20.0364 39.6334 16.2227 -1248.18 GPRESSAVG: 2583700 645.606 -42.9431 37.3367 -46.646 511.858 23.9559 39.6101 16.5549 -1239.67 ENERGY: 2583700 6498.5094 12191.5068 5036.2723 243.6155 -113671.3014 1391.3027 0.6313 0.0000 35200.1528 -53109.3106 308.4018 -88309.4634 -52925.4351 309.2958 -12376.4498 -26.0272 455228.8534 -29.0334 -27.4037 SMD 2583800 -18.2294 -5.92008 -20.7552 0 -0 102.536 PRESSURE: 2583800 -11497.9 -5.6642 -127.295 -5.6642 -11562.9 -89.1787 -117.216 -99.6999 -13317.7 GPRESSURE: 2583800 846.236 75.6004 -15.9059 217.733 606.322 -229.269 17.1506 -115.449 -1350.05 PRESSAVG: 2583800 680.003 -81.7842 -101.202 -81.7842 585.415 -54.5351 -97.3077 -63.3533 -1205.1 GPRESSAVG: 2583800 682.537 -66.5034 -104.994 -75.0997 583.147 -60.3978 -97.8658 -67.7577 -1213.84 ENERGY: 2583800 6400.3919 12299.0971 4975.6276 251.3197 -113581.3434 1308.1313 1.6340 0.0000 35310.5066 -53034.6350 309.3687 -88345.1416 -52847.9490 310.5299 -12126.1713 34.1695 456404.6102 20.1066 17.2820 SMD 2583900 -17.9707 -5.74299 -20.35 0 0 -38.5628 PRESSURE: 2583900 -11510.2 -92.807 -275.318 -92.807 -10818.6 289.075 -262.987 284.632 -13075.6 GPRESSURE: 2583900 943.772 35.1346 -67.1288 -61.7041 1218.87 190.614 28.9088 159.452 -1078.89 PRESSAVG: 2583900 627.696 -60.8539 -5.00621 -60.8539 528.104 -92.5851 5.94727 -101.884 -1228.25 GPRESSAVG: 2583900 627.64 -71.2296 2.74538 -55.3026 528.961 -97.1382 0.386138 -91.5103 -1230.39 ENERGY: 2583900 6411.3412 12157.7747 5020.7018 260.3670 -114069.8290 1711.7584 1.8553 0.0000 35436.9939 -53069.0367 310.4769 -88506.0306 -52887.8974 309.5116 -11801.4498 361.2524 456147.7031 -24.1515 -24.5976 SMD 2584000 -17.8726 -6.40738 -20.5411 0 -0 27.4818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2584000 -11652.8 204.008 -134.619 204.008 -11540.9 257.25 -133.843 261.567 -13303.7 GPRESSURE: 2584000 635.502 42.1656 160.099 113.192 522.779 130.013 -3.59596 279.149 -1190.75 PRESSAVG: 2584000 697.394 13.457 -55.091 13.457 605.731 -88.2945 -48.6857 -90.7091 -1344.5 GPRESSAVG: 2584000 699.055 16.1606 -64.0176 2.80409 610.367 -81.9446 -38.9377 -95.538 -1340.73 TIMING: 2584000 CPU: 30383.1, 0.0229287/step Wall: 30383.1, 0.0229287/step, 29.7755 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2584000 6413.3137 12401.5448 4957.8017 247.8322 -113727.1565 1498.6079 2.4154 0.0000 35159.5973 -53046.0436 308.0465 -88205.6409 -52858.7328 309.0248 -12165.7860 -10.8230 456643.4483 -13.7903 -10.4362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2584000 WRITING COORDINATES TO DCD FILE AT STEP 2584000 WRITING COORDINATES TO RESTART FILE AT STEP 2584000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2584000 FINISHED WRITING RESTART VELOCITIES SMD 2584100 -17.5555 -6.31379 -20.7556 0 -0 101.658 PRESSURE: 2584100 -12332 186.816 -166.441 186.816 -12147 21.9822 -172.496 23.2463 -13971.4 GPRESSURE: 2584100 -126.12 278.002 54.2793 174.35 16.5998 -32.7674 -107.566 141.867 -1762.31 PRESSAVG: 2584100 656.646 60.6216 3.59272 60.6216 629.033 -77.8276 -0.0167807 -74.4076 -1229.43 GPRESSAVG: 2584100 655.721 54.2225 12.2267 61.7774 635.098 -74.4292 -8.59644 -83.5056 -1236.94 ENERGY: 2584100 6452.1397 12317.8726 5051.5461 249.0471 -113445.0525 1285.2779 2.2564 0.0000 35017.7047 -53069.2079 306.8033 -88086.9126 -52883.7426 308.9415 -12816.7897 -623.9440 457013.0999 18.7494 17.9611 SMD 2584200 -17.3914 -6.10538 -20.8345 0 -0 128.713 PRESSURE: 2584200 -11429 -241.663 -286.263 -241.663 -11015.7 -391.281 -288.755 -394.952 -13012.3 GPRESSURE: 2584200 900.602 -154.12 -99.1493 -115.703 1181.7 -356.838 -131.829 -422.064 -863.412 PRESSAVG: 2584200 652.341 5.70721 -131.61 5.70721 532.919 -74.7492 -136.198 -77.9536 -1203.54 GPRESSAVG: 2584200 658.987 7.75905 -132.316 18.7769 524.246 -63.5677 -130.741 -76.1785 -1208.01 ENERGY: 2584200 6409.3028 12327.9778 4974.8573 241.5617 -113541.9279 1250.7618 1.2987 0.0000 35290.3047 -53045.8632 309.1917 -88336.1679 -52863.1204 309.4312 -11818.9957 406.2974 456119.2688 -6.0934 -8.2584 SMD 2584300 -17.5418 -5.90483 -20.8621 0 -0 137.957 PRESSURE: 2584300 -11667.9 140.449 174.475 140.449 -11835.3 -213.014 173.362 -219.221 -13437.3 GPRESSURE: 2584300 870.353 -17.1782 227.907 -159.3 532.501 -276.285 89.9926 -152.952 -1285.05 PRESSAVG: 2584300 644.747 -21.2562 35.7566 -21.2562 613.563 -99.1989 35.1054 -105.155 -1277.37 GPRESSAVG: 2584300 635.747 -17.0768 34.7117 -30.8834 617.27 -114.65 35.9645 -87.1831 -1264.83 ENERGY: 2584300 6476.1458 12418.2376 4995.5150 239.0232 -113772.7949 1552.2324 1.4594 0.0000 35069.4219 -53020.7597 307.2565 -88090.1815 -52840.3443 309.5335 -12313.4955 39.2672 456239.1135 -6.3518 -3.9374 SMD 2584400 -17.4237 -5.13397 -20.652 0 -0 64.6108 PRESSURE: 2584400 -12164.6 26.8014 -184.566 26.8014 -11889.3 -210.044 -182.914 -219.118 -13615.4 GPRESSURE: 2584400 233.205 -130.397 -121.74 -100.818 435.596 -201.135 -321.042 -65.2741 -1637.77 PRESSAVG: 2584400 649.074 -119.489 -145.766 -119.489 733.002 -32.7014 -145.514 -41.4399 -1313.42 GPRESSAVG: 2584400 645.82 -126.171 -150.975 -121.777 731.853 -29.3617 -143.68 -59.9505 -1316.56 ENERGY: 2584400 6359.9214 12309.0998 5040.8895 229.0451 -113639.3390 1223.2548 1.7297 0.0000 35363.2197 -53112.1790 309.8305 -88475.3987 -52924.2546 309.4863 -12556.4465 -322.9889 456155.8470 22.8839 20.3713 SMD 2584500 -17.3972 -4.94941 -20.5798 0 -0 39.2029 PRESSURE: 2584500 -11194.5 -203.128 -380.682 -203.128 -11386.3 -74.5415 -376.81 -86.6826 -13244.3 GPRESSURE: 2584500 1035.59 -32.7371 -232.493 169.955 894.444 14.9691 -242.684 -67.9005 -1061.15 PRESSAVG: 2584500 657.42 -53.4439 -6.36735 -53.4439 663.093 -102.68 -3.95559 -112.264 -1337.43 GPRESSAVG: 2584500 658.287 -41.3719 -0.599435 -48.9133 665.008 -110.165 -10.7899 -113.738 -1341.49 ENERGY: 2584500 6370.9777 12241.9262 5042.5568 254.8633 -113531.4699 1308.2342 3.2712 0.0000 35174.7827 -53134.8578 308.1796 -88309.6405 -52946.7727 309.6267 -11941.7096 289.6287 456188.8735 -5.6385 -6.0661 SMD 2584600 -17.2877 -4.72894 -20.6487 0 -0 62.7765 PRESSURE: 2584600 -11563.6 -348.886 -725.959 -348.886 -11305.4 -77.9203 -731.81 -94.1215 -13807.6 GPRESSURE: 2584600 597.654 -90.128 -399.474 -22.357 1006.76 46.9112 -566.393 -42.4813 -1447.59 PRESSAVG: 2584600 583.449 -20.9794 -50.104 -20.9794 651.027 -95.6471 -51.0868 -109.181 -1248.77 GPRESSAVG: 2584600 581.211 -31.6387 -46.0777 -12.9007 647.721 -87.9241 -47.3742 -95.3839 -1239.66 ENERGY: 2584600 6401.0873 12167.8569 5048.9073 249.4340 -113640.5658 1335.6019 3.7258 0.0000 35197.3387 -53236.6140 308.3772 -88433.9527 -53051.2915 308.6549 -12225.5345 52.2768 455787.7187 -4.7650 -3.5766 SMD 2584700 -17.6815 -4.82792 -20.7138 0 -0 85.0577 PRESSURE: 2584700 -11646.3 -197.237 -97.289 -197.237 -10985.8 60.4561 -95.7094 42.9887 -13134.2 GPRESSURE: 2584700 519.165 97.3236 -167.245 14.943 1044.09 81.4758 -179.97 -14.6618 -961.925 PRESSAVG: 2584700 464.588 -153.094 -64.9319 -153.094 712.062 -91.3299 -66.6188 -107.586 -1175.9 GPRESSAVG: 2584700 464.029 -145.521 -71.1525 -173.016 705.891 -90.1259 -71.8968 -112.232 -1182.88 ENERGY: 2584700 6335.6319 12244.9140 4997.2706 257.6049 -113542.6025 1229.8014 3.0721 0.0000 35215.0201 -53259.2876 308.5321 -88474.3078 -53071.2477 308.5687 -11922.0997 200.4430 456771.1204 0.2510 -4.3210 SMD 2584800 -17.8436 -5.11396 -20.4546 0 0 -5.35076 PRESSURE: 2584800 -11644.1 -146.303 -279.066 -146.303 -11441.6 -6.51448 -275.961 -22.1002 -13517.9 GPRESSURE: 2584800 554.357 -54.9445 11.7459 -143.46 739.127 -180.195 -253.787 -169.186 -1273.7 PRESSAVG: 2584800 519.6 -101.266 91.4769 -101.266 776.164 42.8583 93.034 26.4902 -1249.97 GPRESSAVG: 2584800 517.563 -111.4 83.795 -89.1471 782.727 37.2197 108.346 30.6994 -1249.76 ENERGY: 2584800 6407.9362 12253.1704 5069.6648 244.6562 -113754.2974 1459.1870 3.3137 0.0000 35021.5230 -53294.8462 306.8368 -88316.3692 -53103.7276 308.7578 -12201.2120 6.5933 456246.6448 15.2646 16.8431 SMD 2584900 -17.9303 -5.47174 -20.5523 0 -0 28.226 PRESSURE: 2584900 -11581.8 -86.4691 388.322 -86.4691 -11309.2 29.7974 400.135 9.54765 -13403.8 GPRESSURE: 2584900 493.151 100.319 394.327 3.05654 611.406 56.9634 314.907 -12.0042 -1487.2 PRESSAVG: 2584900 550.053 -150.412 40.5137 -150.412 827.968 -74.0036 48.2085 -95.0144 -1412.52 GPRESSAVG: 2584900 555.062 -143.646 43.0154 -149.1 830.594 -75.1567 32.6194 -100.414 -1416.75 ENERGY: 2584900 6401.1537 12284.9400 5056.6107 243.5535 -113684.8023 1301.7460 3.6504 0.0000 35055.9860 -53337.1619 307.1387 -88393.1478 -53157.2560 309.3856 -12098.2761 -127.5468 456859.3557 -11.4998 -10.3654 SMD 2585000 -18.2016 -5.57816 -20.8135 0 -0 118.632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2585000 -11512.4 -60.4672 85.9847 -60.4672 -11239.7 129.214 85.9298 113.79 -13573.2 GPRESSURE: 2585000 819.006 24.8241 72.6556 -11.0521 1034.32 89.6928 -14.1025 -79.7316 -1205.77 PRESSAVG: 2585000 559.863 -71.1145 66.2987 -71.1145 839.354 9.66876 71.3724 -8.60675 -1438.31 GPRESSAVG: 2585000 565.802 -74.6181 62.2287 -55.341 832.273 15.5175 82.2365 -6.32104 -1426.08 TIMING: 2585000 CPU: 30406.2, 0.0230251/step Wall: 30406.2, 0.0230251/step, 29.8942 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2585000 6371.2387 12224.2078 4953.4843 224.3074 -113480.9293 1347.9493 1.5736 0.0000 35130.8410 -53227.3273 307.7946 -88358.1683 -53046.6606 308.3852 -12108.4034 215.8528 455258.6977 -13.0325 -9.3356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2585000 WRITING COORDINATES TO DCD FILE AT STEP 2585000 WRITING COORDINATES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART VELOCITIES SMD 2585100 -18.783 -5.83362 -20.7992 0 -0 113.313 PRESSURE: 2585100 -11859.6 -143.277 111.821 -143.277 -11545.7 -546.215 117.724 -554.632 -13955.7 GPRESSURE: 2585100 623.115 27.3686 -73.4167 -136.162 885.548 -310.761 -43.4049 -309.745 -1476.55 PRESSAVG: 2585100 648.218 -107.609 0.0193552 -107.609 758.031 -97.2425 1.99652 -109.91 -1375.73 GPRESSAVG: 2585100 643.659 -96.7994 5.53966 -130.946 759.898 -99.2882 -5.94204 -114.615 -1377.4 ENERGY: 2585100 6329.8616 12331.4088 5006.0055 234.1576 -113802.1579 1394.4960 1.7483 0.0000 35274.5599 -53229.9202 309.0538 -88504.4801 -53050.1634 308.8020 -12453.6530 10.7034 454579.3571 10.1726 8.7197 SMD 2585200 -19.0316 -5.6375 -20.9606 0 -0 169.048 PRESSURE: 2585200 -11485.9 14.9333 3.91901 14.9333 -11459.9 -326.843 8.41839 -345.359 -14200.8 GPRESSURE: 2585200 890.141 191.86 84.8719 52.9506 616.866 -107.549 -130.607 -274.087 -1728.13 PRESSAVG: 2585200 601.477 -66.8543 5.52655 -66.8543 852.802 -113.276 12.7939 -128.997 -1414.28 GPRESSAVG: 2585200 600.23 -81.8582 -0.595972 -61.3759 849.179 -110.182 17.9457 -132.215 -1414.76 ENERGY: 2585200 6400.1140 12228.1314 5037.3578 245.5754 -113593.2513 1376.8787 3.0923 0.0000 35074.0332 -53228.0685 307.2969 -88302.1018 -53042.1976 308.7143 -12382.1796 -73.7093 455608.8991 13.3321 11.5491 SMD 2585300 -19.0608 -5.50343 -20.9791 0 -0 175.126 PRESSURE: 2585300 -11553.9 -255.756 -71.5444 -255.756 -11224.3 -241.01 -71.187 -273.113 -13603 GPRESSURE: 2585300 745.562 -43.9667 -236.394 -314.371 665.885 -124.231 -142.762 -54.1391 -1358.28 PRESSAVG: 2585300 621.138 -69.1864 -69.0277 -69.1864 744.512 -37.3725 -62.0686 -64.3938 -1376.04 GPRESSAVG: 2585300 626.638 -60.4876 -71.7975 -63.8333 741.767 -42.3264 -54.4568 -55.6608 -1389.16 ENERGY: 2585300 6425.9109 12281.9891 4981.4866 263.5093 -113566.1814 1290.9442 5.1000 0.0000 35182.1496 -53135.0917 308.2441 -88317.2412 -52957.7811 308.7470 -12127.0650 17.7237 455423.8970 -3.4622 -6.9182 SMD 2585400 -18.9458 -5.38485 -20.6218 0 -0 50.6562 PRESSURE: 2585400 -10802.1 -72.6687 188.377 -72.6687 -10956.2 -175.341 185.341 -199.726 -13728.4 GPRESSURE: 2585400 1105.03 -136.29 146.719 -160.904 836.925 -210.673 42.327 -51.753 -1346.92 PRESSAVG: 2585400 661.514 -48.5595 -64.0169 -48.5595 796.006 -102.684 -64.6987 -131.005 -1480.82 GPRESSAVG: 2585400 653.254 -49.5453 -61.229 -54.0461 803.838 -100.469 -68.3999 -134.59 -1479.7 ENERGY: 2585400 6236.7048 12273.6194 5022.7691 242.0378 -113348.0907 1267.8384 2.5006 0.0000 35182.5274 -53120.0931 308.2474 -88302.6205 -52926.8115 309.2697 -11828.8563 198.3451 455152.9754 -7.7655 -7.5366 SMD 2585500 -18.5726 -5.06432 -20.5686 0 -0 31.8203 PRESSURE: 2585500 -11112.8 41.4638 -155.161 41.4638 -10500.3 -247.288 -153.59 -268.819 -13329.4 GPRESSURE: 2585500 983.656 37.0329 -376.063 -76.1716 1135.8 20.5043 -169.791 111.522 -1305.24 PRESSAVG: 2585500 611.421 0.512156 116.682 0.512156 815.399 -134.443 113.634 -154.839 -1355.7 GPRESSAVG: 2585500 608.633 0.769155 121.998 -3.42969 810.903 -141.602 110.965 -150.43 -1354.19 ENERGY: 2585500 6311.7317 12230.2231 4986.9477 237.5180 -113174.6139 1136.4198 2.5259 0.0000 35231.8006 -53037.4471 308.6791 -88269.2477 -52856.7816 308.8763 -11647.4855 271.4056 455792.9829 23.7060 21.7828 SMD 2585600 -18.0031 -5.18062 -20.3655 0 0 -39.0662 PRESSURE: 2585600 -11887.7 140.248 232.124 140.248 -10713.1 -510.637 228.558 -533.62 -12784.9 GPRESSURE: 2585600 506.757 232.402 274.416 -54.5614 1096.83 -337.079 184.445 -360.217 -932.341 PRESSAVG: 2585600 549.839 -33.2497 51.5151 -33.2497 808.907 -129.069 48.3601 -153.601 -1360.84 GPRESSAVG: 2585600 556.253 -36.7911 51.832 -29.7534 818.053 -127.668 39.8691 -155.657 -1360.7 ENERGY: 2585600 6371.6480 12203.8354 5011.1729 249.8153 -113004.6796 1047.9594 3.3493 0.0000 35132.9263 -52983.9729 307.8128 -88116.8992 -52803.6284 309.5961 -11795.2412 223.7479 456480.5921 -0.6994 4.5349 SMD 2585700 -17.6521 -5.89987 -19.9434 0 0 -186.073 PRESSURE: 2585700 -12059.8 -138.453 -176.051 -138.453 -10950.1 -148.373 -181.856 -170.537 -13312.8 GPRESSURE: 2585700 469.726 -118.821 -156.693 -172.586 949.046 -146.149 -56.2219 -6.31477 -1343.14 PRESSAVG: 2585700 547.403 131.018 39.3024 131.018 905.872 -166.868 36.2166 -189.889 -1325.17 GPRESSAVG: 2585700 551.445 140.466 38.6487 136.018 900.955 -160.047 44.6585 -192.472 -1322.82 ENERGY: 2585700 6438.3109 12144.0892 5024.3769 242.5896 -113266.5828 1328.2191 2.5719 0.0000 35051.9101 -53034.5150 307.1030 -88086.4251 -52845.4774 308.1252 -12107.5678 25.2107 456629.3832 42.7030 43.1933 SMD 2585800 -17.1215 -5.62554 -20.3519 0 0 -44.4864 PRESSURE: 2585800 -12073.7 280.814 -27.5111 280.814 -11725.1 -316.121 -38.5883 -338.93 -13343.1 GPRESSURE: 2585800 191.98 63.946 -9.99033 129.505 524.659 -308.085 31.1512 -25.9225 -1437.68 PRESSAVG: 2585800 506.885 27.7708 37.7252 27.7708 766.993 -90.6191 29.6083 -113.2 -1353.1 GPRESSAVG: 2585800 508.94 15.4132 37.0584 21.4348 768.839 -90.1453 34.2058 -119.219 -1353.79 ENERGY: 2585800 6319.2607 12104.3303 4999.4559 252.8377 -112811.6163 931.5887 2.1467 0.0000 35091.2801 -53110.7162 307.4480 -88201.9963 -52923.8366 307.7768 -12380.6149 -240.3472 456468.8697 -26.4068 -25.3368 SMD 2585900 -16.9939 -5.48932 -20.6881 0 -0 71.9441 PRESSURE: 2585900 -12022.3 -79.4716 269.535 -79.4716 -11404.8 -404.089 265.708 -427.447 -13145.5 GPRESSURE: 2585900 537.025 54.6459 295.936 42.0633 1094.59 -252.622 345.661 -394.138 -1022.48 PRESSAVG: 2585900 507.726 -43.1986 81.7846 -43.1986 749.087 -98.9912 74.453 -120.8 -1264.24 GPRESSAVG: 2585900 506.123 -39.677 80.0651 -35.4952 751.922 -106.072 67.3113 -120.256 -1258.76 ENERGY: 2585900 6294.3296 12277.9024 5021.8404 250.7201 -113201.7597 1014.9860 2.0146 0.0000 35221.1728 -53118.7938 308.5860 -88339.9666 -52923.8401 308.4744 -12190.8463 203.0459 455128.1090 -2.4766 -0.2373 SMD 2586000 -17.9662 -5.7089 -20.7301 0 -0 86.191 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2586000 -12591.2 -208.489 108.063 -208.489 -12307.5 92.1447 101.674 66.5652 -14233 GPRESSURE: 2586000 21.9938 -17.3484 129.985 13.0388 191.131 51.7797 145.26 -30.2626 -1805.65 PRESSAVG: 2586000 564.135 -64.8613 -3.22233 -64.8613 784.302 -66.4267 -8.87919 -90.5177 -1319.83 GPRESSAVG: 2586000 563.479 -58.2561 3.11245 -61.5179 770.589 -62.8826 -3.57616 -85.9773 -1322.15 TIMING: 2586000 CPU: 30429, 0.0228547/step Wall: 30429, 0.0228547/step, 29.6667 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2586000 6316.2631 12209.3637 4992.2729 258.3878 -112879.5519 835.4292 2.3163 0.0000 35130.9673 -53134.5515 307.7957 -88265.5188 -52949.2103 308.3969 -13043.9163 -530.8423 455138.7449 9.5347 3.9740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2586000 WRITING COORDINATES TO DCD FILE AT STEP 2586000 WRITING COORDINATES TO RESTART FILE AT STEP 2586000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2586000 FINISHED WRITING RESTART VELOCITIES SMD 2586100 -18.9091 -5.90014 -20.8515 0 -0 128.025 PRESSURE: 2586100 -11736.4 -152.463 -96.921 -152.463 -11541.1 -128.986 -99.7898 -150.486 -13038.1 GPRESSURE: 2586100 705.169 -188.856 93.2829 -68.7335 988.745 -141.258 -37.5768 -46.6163 -877.747 PRESSAVG: 2586100 530.116 46.5632 -76.0045 46.5632 805.23 -119.034 -77.7695 -139.898 -1384.23 GPRESSAVG: 2586100 526.111 35.751 -77.3011 35.8596 803.349 -119.29 -84.5332 -139.455 -1393.23 ENERGY: 2586100 6341.1349 12132.1485 5030.5597 248.0530 -113460.3268 1248.4217 2.0530 0.0000 35404.0509 -53053.9050 310.1883 -88457.9559 -52869.4069 309.3617 -12105.2063 272.0560 454860.2611 -16.2943 -21.2551 SMD 2586200 -19.457 -6.16173 -20.8974 0 -0 143.597 PRESSURE: 2586200 -11578.3 -52.7959 -276.7 -52.7959 -11187.3 113.45 -284.935 80.0559 -12691.6 GPRESSURE: 2586200 561.552 -128.985 -106.511 -104.309 833.425 51.6624 -118.828 132.994 -1019.12 PRESSAVG: 2586200 506.222 -42.2029 -123.06 -42.2029 773.17 -131.345 -131.195 -158.355 -1218.27 GPRESSAVG: 2586200 501.226 -35.4355 -123.843 -47.9744 766.207 -133.647 -125.445 -147.615 -1213.89 ENERGY: 2586200 6307.8145 12271.6463 4948.0631 243.3019 -112847.5800 942.1734 2.9629 0.0000 35077.4263 -53054.1917 307.3266 -88131.6180 -52872.3671 308.9486 -11819.0675 125.2873 456180.1672 20.3750 17.8484 SMD 2586300 -19.4353 -6.0921 -20.84 0 -0 123.342 PRESSURE: 2586300 -12223.6 -228.285 -156.523 -228.285 -11483.8 2.47813 -157.952 -32.0192 -13353.4 GPRESSURE: 2586300 -93.7986 27.5444 -121.424 -40.6489 558.896 30.0013 -29.4592 29.1457 -1454.76 PRESSAVG: 2586300 387.213 -8.90592 -101.655 -8.90592 788.73 -19.9891 -108.572 -57.1207 -1249.2 GPRESSAVG: 2586300 384.926 -7.18057 -110.226 -9.10348 806.652 -27.0158 -97.3171 -70.3315 -1243.97 ENERGY: 2586300 6395.3733 12205.1388 4989.7042 256.4736 -113090.9205 1155.4157 2.7445 0.0000 35021.6325 -53064.4379 306.8378 -88086.0703 -52875.8215 307.4086 -12353.5937 -329.8877 456958.4100 -24.4203 -17.4646 SMD 2586400 -19.0833 -6.21109 -20.509 0 -0 7.98382 PRESSURE: 2586400 -10859.3 -61.0893 26.9225 -61.0893 -10719.8 29.3244 30.0694 8.02748 -12377.8 GPRESSURE: 2586400 1146.7 77.1842 26.0589 76.6283 1356.5 88.9641 -2.07498 -65.035 -281.48 PRESSAVG: 2586400 382.374 -40.794 -60.9049 -40.794 768.166 -26.6076 -58.2773 -56.4482 -1117.82 GPRESSAVG: 2586400 382.823 -49.4977 -48.992 -22.0867 764.711 -11.78 -69.4374 -54.1856 -1113.95 ENERGY: 2586400 6379.2483 12050.7980 4942.5820 238.0288 -113364.3199 1446.6754 2.1524 0.0000 35171.3310 -53133.5039 308.1493 -88304.8350 -52952.0787 307.5304 -11318.9412 740.5735 455322.2431 10.9057 11.1950 SMD 2586500 -18.5123 -5.8794 -20.5353 0 -0 16.7792 PRESSURE: 2586500 -12228.2 103.11 -0.0895235 103.11 -11835.6 -122.54 8.18012 -131.154 -13165.9 GPRESSURE: 2586500 -164.797 -187.082 -78.6466 -72.6274 213.832 -27.2117 -32.561 -67.3456 -1402.82 PRESSAVG: 2586500 418.944 -11.841 -85.8486 -11.841 823.146 -149.726 -82.0929 -165.914 -1259.6 GPRESSAVG: 2586500 425.485 -14.9549 -84.9963 -26.5144 820.701 -147.945 -76.1602 -165.638 -1258.56 ENERGY: 2586500 6392.2978 12175.5772 4988.0764 244.0248 -113218.9518 1199.0640 2.2311 0.0000 35132.4804 -53085.2001 307.8089 -88217.6806 -52896.0839 308.6868 -12409.9022 -451.2607 457479.8262 -5.8354 -4.1244 SMD 2586600 -18.0931 -6.15439 -20.3488 0 0 -48.3699 PRESSURE: 2586600 -11512.1 -58.2357 -207.923 -58.2357 -11038.5 -219.706 -195.211 -231.797 -12913.2 GPRESSURE: 2586600 570.612 -17.1985 -296.926 -128.123 1225.99 -181.713 -70.5617 -87.3883 -882.91 PRESSAVG: 2586600 421.995 36.0304 -54.817 36.0304 735.273 -8.25261 -43.7887 -19.4629 -1114.05 GPRESSAVG: 2586600 423.966 35.1287 -49.3367 43.6236 737.84 -13.3164 -52.2574 -24.9612 -1117.01 ENERGY: 2586600 6327.7903 12140.9605 4993.2850 227.1894 -113296.2297 1307.8685 1.6949 0.0000 35130.0330 -53167.4081 307.7875 -88297.4411 -52976.8232 307.7226 -11821.2895 304.5643 455919.4614 14.4070 14.9328 SMD 2586700 -17.7607 -5.92812 -19.6475 0 0 -292.338 PRESSURE: 2586700 -12265.1 69.9014 -5.11163 69.9014 -11583 -3.73059 9.08443 -11.1501 -13378.9 GPRESSURE: 2586700 409.827 -3.25587 40.7219 210.838 981.726 -111.316 65.3114 -51.5675 -1003.61 PRESSAVG: 2586700 570.895 31.5821 -41.3871 31.5821 784.738 -15.7604 -28.4464 -26.8254 -1256.05 GPRESSAVG: 2586700 571.701 39.345 -49.4735 39.8411 777.159 -22.1664 -24.9758 -32.337 -1255.8 ENERGY: 2586700 6341.4025 12187.0593 4953.7355 254.6330 -113465.0391 1254.2492 0.9656 0.0000 35330.7515 -53142.2425 309.5461 -88472.9940 -52951.3687 308.4166 -12408.9608 129.3158 456638.9624 33.1940 31.0184 SMD 2586800 -17.2747 -5.81645 -19.7425 0 0 -259.664 PRESSURE: 2586800 -12194.1 241.663 32.6655 241.663 -12343.9 -96.4135 48.5522 -110.953 -13823.7 GPRESSURE: 2586800 213.196 75.6033 -172.18 282.089 178.257 -153.858 -119.986 46.6016 -1692.22 PRESSAVG: 2586800 525.738 50.8061 -2.98166 50.8061 727.56 -51.6828 12.6872 -60.8216 -1290.75 GPRESSAVG: 2586800 525.355 53.1276 -10.2856 37.2059 728.13 -43.1363 16.6845 -47.6361 -1297.21 ENERGY: 2586800 6383.3272 12282.3832 5016.7493 271.5976 -113396.6287 1189.9915 1.9630 0.0000 35106.6241 -53143.9930 307.5824 -88250.6170 -52969.0618 309.3435 -12787.2689 -433.5886 456821.4540 -12.4835 -14.5747 SMD 2586900 -17.0319 -6.11101 -20.2579 0 0 -80.9613 PRESSURE: 2586900 -11388 139.712 276.265 139.712 -11054.6 310.644 289.15 293.035 -12596.5 GPRESSURE: 2586900 917.038 106.875 187.542 112.686 729.014 92.9649 17.9348 5.58057 -881.824 PRESSAVG: 2586900 605.281 105.932 -61.9256 105.932 642.154 -106.869 -46.6466 -125.453 -1191.41 GPRESSAVG: 2586900 599.103 105.904 -66.2441 102.598 647.962 -110.81 -47.8902 -129.309 -1198.32 ENERGY: 2586900 6342.8274 12258.5651 5002.2983 234.9086 -113328.8682 1129.3427 2.2230 0.0000 35281.1421 -53077.5610 309.1114 -88358.7031 -52889.2871 309.2226 -11679.7127 254.7427 456101.4670 18.6768 16.2489 SMD 2587000 -16.8818 -6.39573 -20.7907 0 -0 103.753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2587000 -12053.5 -175.196 89.8758 -175.196 -11517.2 -24.2698 91.8918 -42.5294 -13479.7 GPRESSURE: 2587000 265.132 5.46449 185.855 -103.604 323.215 -110.071 204.922 -33.7336 -1593.69 PRESSAVG: 2587000 546.447 62.775 27.4308 62.775 722.864 -25.4606 33.9187 -44.764 -1262.92 GPRESSAVG: 2587000 547.136 63.1686 44.9328 63.8589 723.814 -29.1124 22.6009 -53.2265 -1257.45 TIMING: 2587000 CPU: 30452.1, 0.0230426/step Wall: 30452.1, 0.0230426/step, 29.9042 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2587000 6436.6502 12116.2749 5017.6014 231.6890 -113469.8626 1184.9959 1.1223 0.0000 35430.9984 -53050.5305 310.4244 -88481.5289 -52870.4473 308.9932 -12350.1591 -335.1137 456035.1762 2.1317 4.5013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2587000 WRITING COORDINATES TO DCD FILE AT STEP 2587000 WRITING COORDINATES TO RESTART FILE AT STEP 2587000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2587000 FINISHED WRITING RESTART VELOCITIES SMD 2587100 -17.1173 -6.32807 -21.4868 0 -0 345.234 PRESSURE: 2587100 -11029.9 -117.555 31.9299 -117.555 -10887.3 -545.313 24.0149 -551.015 -12943.5 GPRESSURE: 2587100 1200.13 -96.9859 -126.635 -93.2908 1081.11 -340.294 -145.747 -327.071 -894.349 PRESSAVG: 2587100 626.137 28.9289 -6.98587 28.9289 605.72 -50.6121 -10.7833 -63.0775 -1266.39 GPRESSAVG: 2587100 627.526 26.0724 -13.9824 27.2624 608.07 -49.2553 -0.0635255 -56.8162 -1256.76 ENERGY: 2587100 6426.3297 12200.8898 5005.6712 237.8971 -113754.7709 1714.9080 0.9612 0.0000 35063.8719 -53104.2420 307.2078 -88168.1139 -52926.0737 309.0275 -11620.2033 462.2950 455228.9206 -11.5097 -7.0562 SMD 2587200 -16.5909 -6.43382 -21.5844 0 -0 378.803 PRESSURE: 2587200 -11414.1 -169.868 -58.4338 -169.868 -11762 281.584 -69.3292 284.509 -12899.1 GPRESSURE: 2587200 754.77 -183.096 178.794 -197.752 631.845 147.108 -357.74 -79.8163 -976.459 PRESSAVG: 2587200 578.424 -0.508852 45.6037 -0.508852 640.714 -31.4324 37.8321 -32.8896 -1207.76 GPRESSAVG: 2587200 583.332 -9.87042 55.5296 7.84682 645.648 -27.218 31.2156 -41.3379 -1211.21 ENERGY: 2587200 6281.8713 12276.1752 4975.2265 237.3692 -113516.4966 1299.4906 1.7138 0.0000 35275.4011 -53169.2490 309.0611 -88444.6501 -52980.2365 309.2911 -12025.0769 136.7187 455350.0116 3.7926 5.9228 LDB: ============= START OF LOAD BALANCING ============== 30464.3 LDB: ============== END OF LOAD BALANCING =============== 30464.3 SMD 2587300 -16.35 -6.28707 -20.3665 0 0 -44.636 PRESSURE: 2587300 -12041.2 -249.641 33.9563 -249.641 -11969.7 217.305 30.0743 212.256 -13136.3 GPRESSURE: 2587300 751.219 -378.806 99.3035 -213.101 643.082 69.3947 13.9675 -33.0654 -919.203 PRESSAVG: 2587300 499.023 15.1758 -19.0174 15.1758 595.787 -149.667 -28.0291 -149.482 -1134.89 GPRESSAVG: 2587300 507.562 28.7724 -25.8681 10.2171 592.755 -154.134 -29.4805 -142.819 -1142.62 ENERGY: 2587300 6355.9653 12305.6579 4972.0027 243.4166 -113394.7443 1268.0055 2.0091 0.0000 35102.9330 -53144.7543 307.5501 -88247.6873 -52960.5590 309.5135 -12382.3667 158.3660 455865.6327 -13.3586 -14.0996 LDB: ============= START OF LOAD BALANCING ============== 30466.6 LDB: TIME 30466.6 LOAD: AVG 1.50511 MAX 1.56162 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22379 LDB: TIME 30466.6 LOAD: AVG 1.50511 MAX 1.56162 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22379 LDB: ============== END OF LOAD BALANCING =============== 30466.6 SMD 2587400 -16.3258 -6.21338 -19.9051 0 0 -205.284 PRESSURE: 2587400 -12193.5 319.434 -60.2442 319.434 -11714.8 144.872 -60.1965 138.713 -13384.7 GPRESSURE: 2587400 371.966 221.105 40.3426 148.975 646.786 10.7883 -85.8546 -40.0964 -981.754 PRESSAVG: 2587400 487.765 -15.2885 -7.93785 -15.2885 642.55 60.1009 -9.40149 51.7179 -1123.31 GPRESSAVG: 2587400 479.741 -26.1885 -12.3731 -12.7721 638.498 64.817 -2.18769 58.1834 -1118.96 ENERGY: 2587400 6324.3628 12253.7253 5053.4273 236.8207 -113498.5013 1274.2796 1.6855 0.0000 35273.3664 -53080.8338 309.0433 -88354.2002 -52894.7717 308.7682 -12430.9789 12.3327 456907.4538 2.3338 -0.2392 SMD 2587500 -16.827 -5.85555 -20.4185 0 0 -27.2811 PRESSURE: 2587500 -11415.4 195.495 -81.1777 195.495 -11846.4 -135.353 -81.2874 -150.988 -13909.1 GPRESSURE: 2587500 686.8 -88.1743 -228.642 -144.62 460.637 8.93746 -146.049 -16.8544 -1624.31 PRESSAVG: 2587500 529.994 -6.09159 85.4197 -6.09159 653.046 -2.16206 86.0291 -13.984 -1116.12 GPRESSAVG: 2587500 526.35 -8.13552 89.1671 2.10834 646.314 -5.12927 69.1824 -18.2878 -1114.78 ENERGY: 2587500 6297.7363 12284.7604 4997.4661 254.2739 -113327.2241 1120.5962 0.9313 0.0000 35372.2597 -52999.2003 309.9097 -88371.4600 -52814.9852 308.9407 -12390.2822 -158.9569 456598.6111 22.3069 19.2942 SMD 2587600 -16.7996 -5.60385 -21.0591 0 -0 194.936 PRESSURE: 2587600 -11414.2 56.9147 -217.788 56.9147 -10944.1 26.6537 -218.691 17.9631 -12328.7 GPRESSURE: 2587600 652.255 -39.3561 -188.651 45.8284 1406.04 242.917 -97.1426 258.856 -514.298 PRESSAVG: 2587600 575.862 122.943 -31.17 122.943 675.349 -44.1789 -29.8972 -58.0136 -1218.58 GPRESSAVG: 2587600 573.776 131.604 -36.4861 119.502 670.999 -42.5679 -12.6378 -46.6393 -1213.62 ENERGY: 2587600 6309.0882 12185.3365 5023.3868 241.3988 -113609.5843 1474.1891 1.2192 0.0000 35286.7161 -53088.2496 309.1603 -88374.9656 -52902.1997 309.4039 -11562.3288 514.6643 455772.2205 10.8766 10.3849 SMD 2587700 -16.7099 -5.38357 -20.7182 0 -0 76.156 PRESSURE: 2587700 -11726.8 230.215 -21.7385 230.215 -11149.7 -185.884 -24.6566 -196.422 -13511.5 GPRESSURE: 2587700 497.54 166.569 -49.3751 45.1351 650.102 -160.218 -132.881 -236.75 -1778.53 PRESSAVG: 2587700 578.27 30.1928 28.292 30.1928 689.08 -112.012 26.5796 -118.604 -1256.79 GPRESSAVG: 2587700 579.017 24.5207 31.4213 33.7219 702.714 -109.058 16.7435 -128.877 -1264.87 ENERGY: 2587700 6316.7892 12125.5316 5003.6800 258.9259 -113282.6165 1156.2748 1.1167 0.0000 35335.1614 -53085.1370 309.5847 -88420.2984 -52899.2186 309.7128 -12129.3246 -210.2962 455815.9295 3.5190 5.6208 SMD 2587800 -17.0047 -5.90406 -20.6855 0 -0 64.4298 PRESSURE: 2587800 -11525.3 140.379 -194.039 140.379 -11304.9 -144.584 -198.771 -151.61 -13488.6 GPRESSURE: 2587800 599.173 -24.283 67.7943 104.605 707.874 -187.195 -230.532 -147.765 -1566.03 PRESSAVG: 2587800 519.964 76.2659 1.44429 76.2659 642.061 -109.072 -0.847785 -118.41 -1213.49 GPRESSAVG: 2587800 531.481 83.7127 1.66838 63.2476 630.715 -109.642 6.54364 -118.747 -1216.19 ENERGY: 2587800 6360.1012 12270.5662 5038.5072 231.6883 -113135.0655 1106.8121 0.7419 0.0000 35126.0139 -53000.6346 307.7523 -88126.6485 -52816.8094 309.1222 -12106.2855 -86.3271 455659.7756 -17.1541 -17.9978 SMD 2587900 -17.2968 -5.77077 -20.8288 0 -0 113.875 PRESSURE: 2587900 -11566.3 -7.84303 -117.867 -7.84303 -11992 -318.919 -121.995 -324.997 -13940.1 GPRESSURE: 2587900 653.783 109.459 -119.645 -280.79 532.328 -236.12 -181.309 -263.623 -1398.34 PRESSAVG: 2587900 736.4 111.923 -14.2192 111.923 583.887 -171.1 -19.7437 -177.339 -1223.81 GPRESSAVG: 2587900 724.167 104.253 -15.8452 116.121 605.808 -176.878 -25.5116 -172.349 -1216.61 ENERGY: 2587900 6428.7178 12190.0411 5058.4592 229.3648 -113648.9235 1423.5199 0.6293 0.0000 35311.2424 -53006.9492 309.3751 -88318.1915 -52818.3262 309.4221 -12499.4541 -70.7433 455584.8661 32.1582 37.7881 SMD 2588000 -17.4333 -5.56529 -20.2176 0 0 -98.7996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2588000 -11847.9 279.331 -259.088 279.331 -11860 -173.654 -264.992 -190.675 -13498.6 GPRESSURE: 2588000 541.408 97.8889 -400.613 303.376 687.205 -139.82 -409.891 -271.124 -1238.52 PRESSAVG: 2588000 678.825 77.6009 -93.7342 77.6009 485.197 -135.626 -97.7916 -146.311 -1235.2 GPRESSAVG: 2588000 687.46 82.9033 -87.7489 76.3263 471.544 -132.68 -102.834 -148.396 -1235.82 TIMING: 2588000 CPU: 30475, 0.0229812/step Wall: 30475, 0.0229812/step, 29.8181 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2588000 6317.3851 12213.8411 5022.3166 245.5370 -113638.8743 1358.0840 1.1944 0.0000 35413.3969 -53067.1191 310.2702 -88480.5161 -52872.0031 309.8443 -12402.1467 -3.3009 455624.5294 -23.7262 -25.6049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2588000 WRITING COORDINATES TO DCD FILE AT STEP 2588000 WRITING COORDINATES TO RESTART FILE AT STEP 2588000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2588000 FINISHED WRITING RESTART VELOCITIES SMD 2588100 -17.85 -5.96074 -20.4479 0 0 -19.1372 PRESSURE: 2588100 -11437.2 -20.8691 -310.412 -20.8691 -11486.4 -71.438 -313.625 -81.8486 -12988.1 GPRESSURE: 2588100 1023.2 36.4274 -269.495 65.0414 839.722 -36.9803 -337.855 -132.61 -777.881 PRESSAVG: 2588100 794.463 105.01 -61.3462 105.01 416.093 -90.5574 -63.5872 -103.009 -1147.73 GPRESSAVG: 2588100 789.601 97.121 -60.2622 115.378 422.983 -92.058 -54.252 -102.004 -1156.51 ENERGY: 2588100 6318.6638 12253.5625 4989.7508 263.8750 -113444.1355 1329.8653 0.6130 0.0000 35288.5530 -52999.2524 309.1764 -88287.8053 -52815.5454 309.5459 -11970.5818 361.6818 455296.4970 20.9406 18.6896 SMD 2588200 -17.8649 -5.78328 -20.6791 0 -0 60.8256 PRESSURE: 2588200 -12133.9 -167.555 -155.182 -167.555 -11795.4 -897.62 -153.436 -890.048 -13320.8 GPRESSURE: 2588200 262.363 21.054 -114.2 31.3463 408.354 -456.979 -230.138 -406.756 -1540.73 PRESSAVG: 2588200 555.961 60.4984 -66.1837 60.4984 587.344 -256.528 -64.7404 -260.71 -1237.07 GPRESSAVG: 2588200 554.461 74.4831 -76.4366 51.6197 580.216 -258.441 -66.3402 -246.94 -1237.06 ENERGY: 2588200 6407.4118 12177.1184 5041.0333 254.1560 -113416.7057 1175.5233 1.8388 0.0000 35338.7642 -53020.8600 309.6163 -88359.6242 -52834.9944 308.9170 -12416.7270 -290.0048 455982.2768 -31.2540 -34.1260 SMD 2588300 -17.4475 -5.58145 -20.4834 0 0 -7.49671 PRESSURE: 2588300 -11959.5 -213.509 -18.4898 -213.509 -11904.3 -226.253 -13.488 -221.638 -13160 GPRESSURE: 2588300 75.664 31.4525 -24.4443 203.937 291.718 -154.207 21.102 43.401 -1167.86 PRESSAVG: 2588300 564.31 -43.2964 -4.39338 -43.2964 686.314 -206.32 0.754619 -198.908 -1152.8 GPRESSAVG: 2588300 565.385 -39.1721 -5.70231 -39.7433 678.102 -202.19 1.56232 -208.724 -1139.71 ENERGY: 2588300 6352.0155 12122.9461 5113.4757 236.7287 -113249.8996 1060.1264 1.3013 0.0000 35324.0340 -53039.2721 309.4872 -88363.3060 -52854.6808 308.7207 -12341.2683 -266.8268 455891.8816 32.6081 34.5927 SMD 2588400 -17.292 -5.94893 -20.2192 0 0 -99.6224 PRESSURE: 2588400 -11900.9 210.332 -311.356 210.332 -11801.3 -162.166 -307.307 -165.665 -13088.3 GPRESSURE: 2588400 357.197 244.03 -303.449 324.161 426.582 -164.79 -302.576 -175.68 -1045.6 PRESSAVG: 2588400 573.11 43.9085 -92.1985 43.9085 556.715 -144.888 -88.5563 -145.339 -1067.74 GPRESSAVG: 2588400 581.553 31.7149 -81.7545 41.3818 559.285 -153.071 -92.4602 -147.514 -1075.79 ENERGY: 2588400 6317.3646 12267.5575 5019.3576 245.7372 -113426.8773 1211.9608 0.4810 0.0000 35223.0413 -53141.3772 308.6024 -88364.4185 -52957.6819 308.6111 -12263.5080 -87.2727 455631.7785 20.6968 21.6829 SMD 2588500 -17.0206 -5.73775 -20.3261 0 0 -62.8545 PRESSURE: 2588500 -11152.6 -106.52 -38.2989 -106.52 -11309.4 -289.997 -29.8444 -304.496 -13930.7 GPRESSURE: 2588500 807.565 -50.3042 -57.5446 -114.771 862.399 -358.229 -29.6731 -502.18 -1441.01 PRESSAVG: 2588500 669.023 71.0292 -83.3297 71.0292 601.058 -235.049 -75.2025 -243.39 -1295.79 GPRESSAVG: 2588500 671.608 65.8198 -92.7312 77.2837 600.674 -230.276 -77.663 -253.545 -1289.92 ENERGY: 2588500 6318.7504 12207.9006 5011.8245 269.2857 -113458.7126 1206.5830 1.2661 0.0000 35288.2411 -53154.8613 309.1736 -88443.1024 -52961.9572 308.9604 -12130.8938 76.3189 455262.9656 -8.5680 -5.8793 SMD 2588600 -17.0183 -6.29045 -20.2198 0 0 -100.119 PRESSURE: 2588600 -11535.1 147.515 -406.503 147.515 -11750.9 -97.3245 -397.328 -100.51 -13195.3 GPRESSURE: 2588600 857.856 103.043 -437.465 152.007 646.451 -161.551 -475.95 -250.48 -1017.24 PRESSAVG: 2588600 571.124 54.6825 -136.04 54.6825 652.683 -207.182 -126.699 -216.327 -1290.54 GPRESSAVG: 2588600 564.817 59.9293 -127.975 49.5176 660.759 -200.607 -120.932 -223.387 -1297.63 ENERGY: 2588600 6336.2738 12158.1608 5016.0941 276.0876 -113526.7811 1306.7350 1.6315 0.0000 35271.0295 -53160.7689 309.0228 -88431.7984 -52976.1765 309.1198 -12160.4338 162.3556 454841.1431 -22.2458 -24.0193 SMD 2588700 -17.1221 -5.93115 -20.623 0 -0 39.6079 PRESSURE: 2588700 -11817.8 -132.503 -45.946 -132.503 -12114.3 -123.674 -45.0855 -129.31 -13424.2 GPRESSURE: 2588700 700.77 -238.676 89.193 -132.207 401.483 -250.014 -32.141 -123.101 -1217.2 PRESSAVG: 2588700 652.96 115.95 -95.1978 115.95 611.333 -149.212 -88.7163 -154.827 -1250.46 GPRESSAVG: 2588700 655.766 106.746 -96.0872 120.313 610.582 -158.609 -89.1492 -150.893 -1248.76 ENERGY: 2588700 6495.5597 12255.3265 5021.0505 238.4684 -113602.8907 1321.4091 1.3903 0.0000 35238.8203 -53030.8657 308.7406 -88269.6860 -52845.0902 309.2110 -12452.1445 -38.3158 454936.3357 4.6096 5.8641 SMD 2588800 -17.3728 -5.67414 -20.639 0 -0 44.8264 PRESSURE: 2588800 -11668.3 -70.025 -36.7201 -70.025 -11764.5 -164.131 -34.0983 -167.145 -13263 GPRESSURE: 2588800 565.239 61.5687 -7.93112 -214.24 483.936 -255.811 81.3362 -214.136 -1273.65 PRESSAVG: 2588800 654.82 -70.717 -19.6456 -70.717 613.952 -116.865 -17.9284 -119.913 -1208.27 GPRESSAVG: 2588800 649.384 -59.2467 -21.281 -65.3477 609.489 -111.651 -3.03318 -117.256 -1208.52 ENERGY: 2588800 6391.1184 12215.3726 5084.8205 247.8448 -113321.3094 1026.5749 0.7464 0.0000 35323.8799 -53030.9517 309.4859 -88354.8316 -52844.3887 309.6980 -12231.9347 -74.8255 455972.1759 20.1675 16.7859 SMD 2588900 -17.2792 -5.71381 -20.416 0 0 -32.9917 PRESSURE: 2588900 -11083 100.092 28.0158 100.092 -10911.1 -354.645 31.9798 -349.501 -13101.1 GPRESSURE: 2588900 1303.62 64.8885 111.823 -39.3776 1084.26 -313.054 85.2976 -446.821 -775.157 PRESSAVG: 2588900 654.104 -71.7293 34.1676 -71.7293 526.052 -186.763 38.4905 -183.272 -1228.56 GPRESSAVG: 2588900 654.572 -72.9045 32.4136 -80.6925 533.502 -187.004 18.7865 -168.676 -1229.34 ENERGY: 2588900 6345.3865 12235.8617 5050.5916 241.5512 -113788.2057 1523.4054 1.6118 0.0000 35364.2485 -53025.5491 309.8396 -88389.7976 -52845.2278 309.3541 -11698.3955 537.5725 455361.6586 -16.1360 -13.7555 SMD 2589000 -17.1032 -5.78777 -20.501 0 0 -3.8379 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2589000 -11620.3 -71.0651 -209.247 -71.0651 -11543.9 -30.7921 -206.858 -23.5147 -13357.1 GPRESSURE: 2589000 689.458 -29.5447 -63.0923 -267.745 482.397 34.8634 -159.89 -35.3643 -1404.86 PRESSAVG: 2589000 544.353 -31.0829 -138.585 -31.0829 728.392 -112.675 -131.685 -103.974 -1292.55 GPRESSAVG: 2589000 545.766 -30.0573 -140.489 -35.7848 720.309 -111.421 -136.083 -109.043 -1284.75 TIMING: 2589000 CPU: 30498, 0.0229846/step Wall: 30498, 0.0229846/step, 29.8161 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2589000 6343.1169 12149.1475 4993.9704 253.8372 -113352.9321 1228.9064 0.8564 0.0000 35324.6458 -53058.4514 309.4926 -88383.0973 -52869.5629 309.3040 -12173.7487 -77.6688 456404.1552 -6.6023 -6.2246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2589000 WRITING COORDINATES TO DCD FILE AT STEP 2589000 WRITING COORDINATES TO RESTART FILE AT STEP 2589000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2589000 FINISHED WRITING RESTART VELOCITIES SMD 2589100 -17.1761 -6.13171 -20.5782 0 -0 22.6468 PRESSURE: 2589100 -11872.7 -48.2896 53.6541 -48.2896 -11661.7 -88.5476 51.5644 -84.6578 -13683.1 GPRESSURE: 2589100 272.488 78.9193 45.7264 -22.0938 333.929 74.7714 -5.37845 158.69 -1702.98 PRESSAVG: 2589100 612.757 -69.2492 -24.1938 -69.2492 714.824 -73.1848 -24.4519 -68.3595 -1270.62 GPRESSAVG: 2589100 610.883 -67.5721 -22.9199 -59.1462 717.475 -69.3137 -16.8869 -62.9867 -1281.73 ENERGY: 2589100 6457.8783 12151.4380 5037.5265 244.2518 -113116.5502 1029.4613 0.5972 0.0000 35115.4548 -53079.9422 307.6598 -88195.3970 -52897.9008 308.4445 -12405.8567 -365.5228 456209.3549 18.9856 15.5438 SMD 2589200 -16.7217 -5.9132 -20.4456 0 0 -23.7693 PRESSURE: 2589200 -12006.9 -369.206 -149.784 -369.206 -11893.5 -49.7228 -139.649 -57.3189 -14066.2 GPRESSURE: 2589200 240.954 -123.261 -91.3469 2.01551 583.65 -23.0071 -173.274 -29.1062 -1818.39 PRESSAVG: 2589200 592.643 -49.905 -44.8631 -49.905 712.37 -32.3811 -45.3193 -37.5965 -1176.45 GPRESSAVG: 2589200 586.294 -46.8882 -39.1613 -63.8325 725.085 -33.1585 -52.1312 -44.8166 -1175.09 ENERGY: 2589200 6437.6298 12244.6962 5034.8610 249.8724 -113316.3292 966.9028 0.7778 0.0000 35461.6215 -52919.9675 310.6927 -88381.5890 -52736.0900 309.3422 -12655.5299 -331.2636 455931.4956 42.8550 45.4306 SMD 2589300 -16.4051 -5.93373 -20.2043 0 0 -107.945 PRESSURE: 2589300 -11326.1 -453.707 8.59686 -453.707 -11513.1 123.203 23.5666 122.769 -13637.6 GPRESSURE: 2589300 1058.09 -352.876 29.8615 -163.034 830.394 134.233 74.1816 41.0934 -1364.15 PRESSAVG: 2589300 579.501 -116.22 -58.6744 -116.22 740.701 -64.3416 -45.2386 -70.2523 -1357.59 GPRESSAVG: 2589300 594.299 -120.126 -63.32 -107.167 728.373 -75.0452 -44.6178 -70.8108 -1349.55 ENERGY: 2589300 6325.1075 12350.2870 5139.4323 246.8314 -113508.5098 1169.9234 1.9546 0.0000 35390.7285 -52884.2451 310.0716 -88274.9736 -52696.9206 310.8975 -12158.9231 174.7775 455337.7500 -12.4624 -8.9578 SMD 2589400 -16.8216 -5.78336 -20.2772 0 0 -82.9583 PRESSURE: 2589400 -11681.5 -162.382 410.768 -162.382 -11290.8 -1.01124 421.284 -9.59854 -13611.3 GPRESSURE: 2589400 582.894 65.8636 234.085 -124.895 751.261 191.016 297.034 130.029 -1547.13 PRESSAVG: 2589400 548.299 -98.9438 41.7009 -98.9438 728.241 -120.141 55.9239 -123.385 -1294.73 GPRESSAVG: 2589400 535.703 -94.8968 47.6607 -103.346 728.865 -115.781 56.481 -125.084 -1293.73 ENERGY: 2589400 6392.6745 12316.4925 5036.6535 244.2094 -113252.1924 1184.0834 2.1534 0.0000 35288.3564 -52787.5693 309.1746 -88075.9257 -52603.8098 310.7101 -12194.5395 -70.9934 455872.6851 -6.0629 -9.7203 SMD 2589500 -17.2172 -5.39924 -20.4391 0 0 -27.0767 PRESSURE: 2589500 -11381.7 -43.3739 -76.4095 -43.3739 -11427.2 94.4073 -83.3235 86.1197 -13605.1 GPRESSURE: 2589500 766.758 18.8422 -317.2 92.1341 843.208 313.104 -89.6914 181.174 -1314.46 PRESSAVG: 2589500 637.242 21.9468 -32.5418 21.9468 694.324 -19.3965 -31.2856 -27.7863 -1260.33 GPRESSAVG: 2589500 643.351 5.33892 -35.148 19.2505 700.179 -9.25132 -34.9305 -22.4425 -1267.18 ENERGY: 2589500 6344.9876 12416.8646 5011.0607 251.0195 -113284.1610 1129.3764 1.3506 0.0000 35251.1049 -52878.3967 308.8483 -88129.5017 -52698.7446 309.7225 -12137.9934 98.5021 455668.0941 23.7442 25.4510 SMD 2589600 -17.6159 -5.10965 -20.5831 0 -0 22.6285 PRESSURE: 2589600 -11845.8 -10.699 -138.365 -10.699 -11987.2 25.9923 -137.245 29.7237 -13145.5 GPRESSURE: 2589600 541.556 113.923 -120.29 201.611 341.165 59.4823 -129.143 -74.2761 -990.636 PRESSAVG: 2589600 538.464 17.4094 -64.5194 17.4094 604.734 15.848 -66.0449 12.5632 -1128.29 GPRESSAVG: 2589600 534.998 24.87 -63.7202 30.4913 609.583 1.72795 -53.6988 12.1147 -1133.68 ENERGY: 2589600 6451.8874 12179.4855 5083.7903 247.0490 -113209.2633 1109.2101 1.4844 0.0000 35310.7888 -52825.5678 309.3712 -88136.3566 -52637.3595 309.6395 -12326.1694 -35.9716 455715.9239 4.9683 3.6337 SMD 2589700 -17.9406 -4.89178 -21.085 0 -0 196.642 PRESSURE: 2589700 -11618.9 162.698 357.52 162.698 -10497.2 -95.4339 353.066 -82.9485 -13523.4 GPRESSURE: 2589700 767.975 303.103 237.092 42.9875 1415.69 -54.4878 -25.203 -60.7407 -1300.17 PRESSAVG: 2589700 563.579 47.0945 -91.83 47.0945 723.532 4.29058 -93.5706 13.6725 -1204.22 GPRESSAVG: 2589700 564.988 50.1862 -92.7319 37.8412 706.416 13.7796 -105.015 5.80192 -1200.24 ENERGY: 2589700 6501.5382 12240.1824 5121.8299 230.6635 -113331.4630 1138.4076 1.7580 0.0000 35286.9047 -52810.1788 309.1619 -88097.0835 -52628.3753 309.4790 -11879.8248 294.4979 454627.5199 27.6312 23.7225 SMD 2589800 -17.9729 -4.70195 -21.1226 0 -0 209.326 PRESSURE: 2589800 -11753.4 -33.0194 366.208 -33.0194 -11345.7 -208.374 355.698 -210.499 -13527.7 GPRESSURE: 2589800 144.919 -112.019 98.7795 -102.088 381.855 -101.805 227.207 -121.106 -1472.7 PRESSAVG: 2589800 552.441 77.9812 -43.2018 77.9812 743.344 -109.872 -49.3784 -106.366 -1300.77 GPRESSAVG: 2589800 556.295 65.008 -54.2751 81.5329 752.846 -108.518 -47.6324 -98.534 -1300.97 ENERGY: 2589800 6414.8156 12323.0605 5099.3734 263.7571 -113303.6227 1036.3828 1.2005 0.0000 35297.7246 -52867.3082 309.2567 -88165.0328 -52685.6577 309.6011 -12208.9245 -315.3101 454818.6619 -1.6603 2.7247 SMD 2589900 -17.7938 -4.6829 -20.8065 0 -0 99.1946 PRESSURE: 2589900 -11172.5 -166.742 -104.237 -166.742 -11142.5 -36.6159 -120.998 -38.289 -12935.4 GPRESSURE: 2589900 781.58 -90.4435 -0.948278 19.1284 1031.07 -303.322 -85.4375 -30.5879 -835.226 PRESSAVG: 2589900 524.977 -102.603 -114.605 -102.603 685.525 -33.3457 -128.144 -35.8047 -1193.02 GPRESSAVG: 2589900 515.423 -90.4042 -101.538 -96.2405 686.466 -37.6842 -128.489 -32.2979 -1184.77 ENERGY: 2589900 6425.1603 12222.5398 5065.0923 258.6655 -113249.6738 1068.3849 2.1348 0.0000 35420.8706 -52786.8256 310.3356 -88207.6962 -52604.1954 310.1343 -11750.1351 325.8081 455440.1638 5.8280 5.7067 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2590000 -17.7728 -4.89757 -20.7981 0 -0 95.9012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2590000 -11721.5 -42.8428 -26.7541 -42.8428 -11668.9 181.452 -44.3443 181.156 -13157.1 GPRESSURE: 2590000 456.422 145.554 36.992 76.0769 893.088 -61.2472 -134.73 235.119 -1087.53 PRESSAVG: 2590000 562.666 -20.3719 -73.6193 -20.3719 554.326 3.36376 -92.0303 1.87016 -1194.08 GPRESSAVG: 2590000 564.447 -19.2712 -93.4751 -22.1204 568.876 -1.20369 -80.9614 -5.0186 -1199.64 TIMING: 2590000 CPU: 30521, 0.0229714/step Wall: 30521, 0.0229714/step, 29.7927 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590000 6448.4662 12233.6615 5096.3905 238.9995 -113163.5729 1112.1111 2.8466 0.0000 35280.0833 -52751.0141 309.1021 -88031.0975 -52564.7460 310.2212 -12182.4855 87.3282 455733.1700 -25.6978 -22.1054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2590000 WRITING COORDINATES TO DCD FILE AT STEP 2590000 WRITING COORDINATES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART VELOCITIES SMD 2590100 -18.1112 -5.45947 -20.4243 0 0 -34.2993 PRESSURE: 2590100 -11152.1 198.574 -120.528 198.574 -11131.4 -124.065 -130.688 -139.877 -12817 GPRESSURE: 2590100 992.097 297.979 -55.3811 105.194 1104.68 -2.99978 -214.832 -149.711 -823.669 PRESSAVG: 2590100 593.001 -18.9913 -44.4926 -18.9913 613.422 13.2272 -55.5214 6.47888 -1152.93 GPRESSAVG: 2590100 604.507 -19.3185 -30.1116 -18.9778 603.732 12.8103 -63.0479 8.17911 -1153.96 ENERGY: 2590100 6426.9252 12190.8847 5062.9375 250.9698 -113629.0804 1446.9073 1.7133 0.0000 35549.1365 -52699.6060 311.4594 -88248.7425 -52512.2199 310.0533 -11700.1928 424.3706 455566.8145 17.8300 18.0934 SMD 2590200 -17.8642 -5.40248 -20.1928 0 0 -115.069 PRESSURE: 2590200 -12197.2 180.112 33.8054 180.112 -11874.3 2.84458 31.0933 -14.7048 -13560.1 GPRESSURE: 2590200 248.236 72.0326 -43.7898 -70.3127 285.792 -9.1591 -44.4914 -115.938 -1414.49 PRESSAVG: 2590200 565.348 104.569 -27.8426 104.569 670.024 -98.5218 -35.1774 -113.501 -1117.95 GPRESSAVG: 2590200 575.41 96.7664 -31.9465 96.8115 653.472 -86.5558 -41.7438 -117.221 -1122.82 ENERGY: 2590200 6432.9097 12230.4021 5017.2736 245.3862 -113488.4469 1454.4892 1.6686 0.0000 35415.8822 -52690.4354 310.2919 -88106.3177 -52506.3829 311.3169 -12543.8684 -293.4890 457129.5197 39.1401 35.3535 SMD 2590300 -17.4385 -5.35076 -19.5492 0 0 -339.005 PRESSURE: 2590300 -10853.9 -203.719 238.924 -203.719 -11669.5 -170.936 244.702 -189.833 -12802.3 GPRESSURE: 2590300 1269.31 -268.017 80.2832 -162.256 451.746 -191.155 52.4777 -173.03 -641.48 PRESSAVG: 2590300 621.186 2.61112 8.84302 2.61112 579.076 -10.9388 11.4041 -31.5249 -1225.19 GPRESSAVG: 2590300 601.051 -0.124469 12.7117 15.4236 593.195 -13.9282 15.0577 -24.9456 -1215.34 ENERGY: 2590300 6317.5143 12209.4809 5066.5351 245.4596 -113260.4253 1407.1061 0.9584 0.0000 35378.8305 -52634.5404 309.9673 -88013.3709 -52437.8097 310.6083 -11775.2282 359.8591 456461.7037 -8.3107 -7.0321 SMD 2590400 -17.591 -5.80464 -19.8932 0 0 -219.82 PRESSURE: 2590400 -11423.9 -247.108 240.074 -247.108 -11090.2 -93.7475 239.282 -119.629 -13256.3 GPRESSURE: 2590400 720.723 -125.03 -11.1492 -101.515 749.093 50.6291 -83.9964 -19.5006 -1048.77 PRESSAVG: 2590400 539.364 10.7366 -74.748 10.7366 665.014 -120.097 -74.0153 -140.278 -1212.57 GPRESSAVG: 2590400 540.677 24.6273 -75.7297 3.78394 657.721 -124.094 -76.3004 -138.723 -1209.27 ENERGY: 2590400 6402.8173 12247.9343 5051.3244 253.8211 -113430.8708 1417.7731 2.3078 0.0000 35366.3429 -52688.5499 309.8579 -88054.8928 -52503.3855 310.3683 -11923.5078 140.3503 457161.4972 -2.7305 -3.6224 SMD 2590500 -17.0656 -6.02392 -20.3371 0 0 -65.9602 PRESSURE: 2590500 -11631.5 248.929 -139.781 248.929 -11528.8 -127.627 -135.435 -144.899 -13410.8 GPRESSURE: 2590500 787.483 148.982 -159.883 32.763 776.864 -127.548 -139.04 24.4862 -1137.62 PRESSAVG: 2590500 529.424 -8.31602 -54.9983 -8.31602 663.728 -146.711 -53.5847 -169.049 -1257.45 GPRESSAVG: 2590500 537.632 -17.5441 -62.7459 -6.17231 671.39 -147.822 -44.3329 -174.11 -1264.89 ENERGY: 2590500 6501.3388 12366.1754 5033.4219 241.8411 -113467.2941 1316.2259 1.5601 0.0000 35306.2217 -52700.5091 309.3312 -88006.7308 -52520.1862 310.5119 -12190.3675 142.2419 456917.3055 -21.4338 -18.6236 SMD 2590600 -16.7706 -6.37648 -20.2678 0 0 -90.4047 PRESSURE: 2590600 -11651.2 138.313 118.694 138.313 -11176 -248.372 115.401 -269.226 -13314.8 GPRESSURE: 2590600 561.041 -59.2878 106.944 -79.0497 752.155 -243.059 133.007 -78.6814 -1261.36 PRESSAVG: 2590600 688.045 -45.2324 -12.1276 -45.2324 549.732 -137.952 -11.4005 -158.917 -1170.11 GPRESSAVG: 2590600 687.331 -46.0104 -2.64154 -50.8527 549.281 -143.746 -5.02456 -161.092 -1170.08 ENERGY: 2590600 6416.5990 12385.8929 5044.2099 264.3886 -113447.7268 1291.4202 2.3130 0.0000 35370.7939 -52672.1093 309.8969 -88042.9032 -52480.3581 310.7134 -12047.3659 17.2771 456957.0443 22.5558 22.1791 SMD 2590700 -16.5836 -6.16915 -20.2692 0 0 -90.2431 PRESSURE: 2590700 -11846.1 -75.9014 30.5619 -75.9014 -11986.8 -10.5587 31.4999 -33.8531 -13719 GPRESSURE: 2590700 488.972 -156.498 27.4223 -46.9558 156.333 -57.9716 -152.287 -88.5117 -1564.51 PRESSAVG: 2590700 695.974 34.1038 -85.2978 34.1038 574.18 -111.324 -85.5421 -132.118 -1323.65 GPRESSAVG: 2590700 690.651 39.2929 -85.6003 43.8637 571.527 -103.335 -88.5046 -126.067 -1324.06 ENERGY: 2590700 6389.4447 12309.3470 5034.5415 249.6436 -113169.3464 1150.0307 2.0986 0.0000 35331.7808 -52702.4595 309.5551 -88034.2403 -52509.9505 309.8531 -12517.2978 -306.4000 457784.3282 -17.8335 -20.6289 SMD 2590800 -16.8221 -6.05822 -20.2344 0 0 -102.706 PRESSURE: 2590800 -11540.3 -123.593 3.49781 -123.593 -11959.6 208.347 -0.207618 181.953 -13123.2 GPRESSURE: 2590800 1067.35 0.882568 265.747 -126.771 679.762 171.438 120.434 81.567 -812.562 PRESSAVG: 2590800 515.922 -5.04706 22.7437 -5.04706 707.297 -93.632 18.687 -120.035 -1266.2 GPRESSAVG: 2590800 522.992 -3.20503 26.3919 -1.67075 704.853 -93.0909 11.0217 -111.812 -1258.68 ENERGY: 2590800 6503.1204 12425.9744 5073.9163 252.0379 -113663.2822 1533.6740 3.3063 0.0000 35202.2642 -52668.9887 308.4203 -87871.2529 -52495.0479 310.6482 -12207.7189 311.5183 456659.2909 -14.3271 -10.2785 SMD 2590900 -16.9342 -5.78217 -20.6123 0 -0 28.245 PRESSURE: 2590900 -12040.2 3.95239 -213.786 3.95239 -11469.2 101.161 -215.463 73.6054 -13775.5 GPRESSURE: 2590900 3.36421 -21.0743 -35.326 -185.208 933.623 14.1073 -97.709 -85.5578 -1764.31 PRESSAVG: 2590900 581.951 -44.9969 -31.8624 -44.9969 736.336 -42.8237 -32.6007 -70.1274 -1153.24 GPRESSAVG: 2590900 565.257 -45.0921 -39.2414 -49.0265 738.484 -54.3557 -19.5884 -91.0449 -1153.42 ENERGY: 2590900 6461.8110 12399.2897 5010.3886 227.7009 -113200.1219 1144.6794 2.8526 0.0000 35256.1778 -52697.2219 308.8927 -87953.3997 -52513.3075 310.3898 -12428.2932 -275.7742 457355.0577 55.0159 50.1071 SMD 2591000 -16.6312 -5.8522 -20.2711 0 0 -90.6396 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2591000 -11389.7 -82.7353 205.361 -82.7353 -11638.7 -269.706 217.732 -289.566 -13317.7 GPRESSURE: 2591000 685.122 29.571 123.69 -25.1796 430.097 -131.286 79.9907 -118.758 -1297.13 PRESSAVG: 2591000 500.87 -53.5099 72.6824 -53.5099 618.753 -98.9344 77.625 -120.595 -1140.41 GPRESSAVG: 2591000 512.583 -57.973 71.2885 -61.2613 608.604 -85.4252 75.2673 -119.056 -1152.42 TIMING: 2591000 CPU: 30543.9, 0.0228773/step Wall: 30543.9, 0.0228773/step, 29.6643 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2591000 6493.9945 12344.2556 5047.8601 255.3305 -113473.4576 1347.1068 1.3264 0.0000 35314.8108 -52668.7730 309.4064 -87983.5838 -52487.2279 310.6343 -12115.3649 -60.6360 457121.1531 -6.9289 -10.4095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2591000 WRITING COORDINATES TO DCD FILE AT STEP 2591000 WRITING COORDINATES TO RESTART FILE AT STEP 2591000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2591000 FINISHED WRITING RESTART VELOCITIES SMD 2591100 -16.3827 -6.02891 -20.3116 0 0 -76.9253 PRESSURE: 2591100 -11703.7 -380.905 117.026 -380.905 -11037.4 221.534 134.045 197.575 -13641.6 GPRESSURE: 2591100 495.927 -145.227 7.05789 -157.161 817.416 182.438 93.5784 260.376 -1504.45 PRESSAVG: 2591100 585.553 -65.4135 160.968 -65.4135 612.727 -75.6964 178.33 -97.8633 -1199.62 GPRESSAVG: 2591100 592.431 -60.3024 159.197 -64.7404 616.557 -84.0279 157.257 -74.5156 -1187.81 ENERGY: 2591100 6459.4288 12247.9170 5038.2858 260.1167 -113269.2497 1201.0072 2.7192 0.0000 35434.8206 -52624.9544 310.4579 -88059.7750 -52435.5946 310.7249 -12127.5885 -63.7012 457154.1148 -0.4456 7.0587 SMD 2591200 -16.4188 -6.35045 -20.6855 0 -0 52.6294 PRESSURE: 2591200 -11750.7 -329.91 51.3306 -329.91 -11379 -51.7145 60.7581 -71.5929 -13210.6 GPRESSURE: 2591200 325.932 -118.042 52.0831 -211.877 570.469 55.6594 201.749 -88.6831 -1357.92 PRESSAVG: 2591200 552.228 -113.547 31.3169 -113.547 817.458 -21.0154 46.8642 -39.083 -1298.06 GPRESSAVG: 2591200 546.997 -113.405 43.5552 -109.307 823.34 -18.1323 52.5535 -61.4527 -1304 ENERGY: 2591200 6450.2952 12310.3193 5067.1782 245.5241 -113268.3113 1214.2494 1.7428 0.0000 35232.7552 -52746.2469 308.6875 -87979.0021 -52560.4988 310.5558 -12113.4634 -153.8403 457046.6117 23.8756 22.1113 LDB: ============= START OF LOAD BALANCING ============== 30556.1 LDB: ============== END OF LOAD BALANCING =============== 30556.1 SMD 2591300 -16.6498 -6.35124 -20.7825 0 -0 85.9752 PRESSURE: 2591300 -11687.3 -51.9041 1.95889 -51.9041 -10740.8 -171.959 1.51974 -174.341 -13144.6 GPRESSURE: 2591300 868.156 96.9553 -85.0399 -10.3646 1409.3 -24.9897 -83.9205 -162.638 -665.943 PRESSAVG: 2591300 472.35 -34.6027 54.4355 -34.6027 640.235 -143.447 60.1797 -154.405 -1126.15 GPRESSAVG: 2591300 475.973 -36.3741 48.9053 -38.0376 641.681 -142.037 71.9712 -151.924 -1131.16 ENERGY: 2591300 6328.5738 12351.9858 5022.7648 249.0874 -113586.9744 1367.7501 1.6130 0.0000 35393.1361 -52872.0634 310.0926 -88265.1995 -52683.6970 309.5003 -11857.5482 537.1721 456211.7893 -4.5208 -4.5015 LDB: ============= START OF LOAD BALANCING ============== 30558.4 LDB: TIME 30558.4 LOAD: AVG 1.50792 MAX 1.54701 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22768 LDB: TIME 30558.4 LOAD: AVG 1.50792 MAX 1.54701 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22768 LDB: ============== END OF LOAD BALANCING =============== 30558.4 SMD 2591400 -16.5637 -6.44179 -20.0156 0 0 -180.779 PRESSURE: 2591400 -12443.5 -331.2 -115.811 -331.2 -11993.1 -263.138 -107.252 -267.277 -14073.6 GPRESSURE: 2591400 139.695 -68.4958 138.127 -107.881 432.634 -339.747 -165.289 -348.853 -1674.47 PRESSAVG: 2591400 553.589 40.707 -7.06301 40.707 618.801 -66.9363 -2.40012 -69.5764 -1146.94 GPRESSAVG: 2591400 559.504 43.0505 -4.76001 39.1858 619.967 -77.1462 -9.8687 -64.4605 -1146.98 ENERGY: 2591400 6376.3059 12374.1383 5048.1459 261.1489 -113065.4499 1051.0003 1.5599 0.0000 34996.0439 -52957.1069 306.6136 -87953.1507 -52772.5939 309.3508 -12836.7548 -367.3807 458034.5248 8.4834 10.8294 SMD 2591500 -16.761 -6.40043 -19.7308 0 0 -280.054 PRESSURE: 2591500 -11811.4 -386.78 -138.515 -386.78 -11722.3 139.806 -128.307 130.437 -13386.3 GPRESSURE: 2591500 453.143 -68.3317 -66.3631 -163.977 578.961 35.9097 -102.116 -167.311 -1310.9 PRESSAVG: 2591500 516.938 5.61309 -107.22 5.61309 710.513 -33.7637 -96.9565 -38.5096 -1161.62 GPRESSAVG: 2591500 499.563 0.555465 -112.147 17.2852 707.751 -25.5479 -96.1005 -37.3024 -1161.99 ENERGY: 2591500 6379.5438 12249.8623 5042.7090 254.7907 -113449.9697 1359.5942 1.2201 0.0000 35208.0976 -52954.1520 308.4715 -88162.2496 -52769.0913 308.5150 -12306.6691 -92.9316 456766.8445 21.9452 15.1068 SMD 2591600 -17.2951 -5.79028 -20.2687 0 0 -93.5365 PRESSURE: 2591600 -11732.5 -232.444 -31.9377 -232.444 -11315.4 305.952 -34.2463 297.256 -13330.9 GPRESSURE: 2591600 783.92 -46.2495 -16.7006 -42.7611 987.749 191.22 -191.066 -7.63153 -1226.4 PRESSAVG: 2591600 590.862 11.5037 -45.8839 11.5037 662.747 24.0125 -39.5438 15.0889 -1245.39 GPRESSAVG: 2591600 590.626 13.2532 -46.5047 5.5869 663.726 29.2021 -41.4059 7.9062 -1244.32 ENERGY: 2591600 6337.4222 12420.5685 5054.8244 232.4383 -113469.5063 1231.4012 0.8674 0.0000 35188.7243 -53003.2598 308.3017 -88191.9842 -52814.1104 308.5405 -12126.2687 181.7569 456420.2252 2.7399 3.3424 SMD 2591700 -18.2594 -5.36971 -20.8545 0 -0 109.619 PRESSURE: 2591700 -11806.3 -179.103 -31.7583 -179.103 -11499.1 -22.3306 -35.3228 -36.3176 -13259.2 GPRESSURE: 2591700 332.73 23.4154 17.8733 -233.982 337.418 88.873 -26.0418 45.8258 -1588.48 PRESSAVG: 2591700 569.27 -69.9585 -84.9293 -69.9585 711.311 -46.4832 -86.9006 -56.827 -1219.26 GPRESSAVG: 2591700 573.563 -70.645 -82.8724 -78.2783 713.013 -37.4233 -73.077 -63.2151 -1216.3 ENERGY: 2591700 6465.1748 12244.8354 5016.7113 243.1097 -113188.2159 1098.5734 0.6894 0.0000 35150.8243 -52968.2977 307.9697 -88119.1220 -52789.1552 309.2200 -12188.2192 -306.1120 456898.1844 20.4418 23.4267 SMD 2591800 -18.8088 -4.95909 -21.2135 0 -0 233.965 PRESSURE: 2591800 -11418.4 -54.1403 37.6022 -54.1403 -11155.7 -321.665 43.0885 -336.966 -12855.2 GPRESSURE: 2591800 685.449 -32.5234 90.0278 -67.0032 980.705 -187.465 33.0182 -279.087 -1207.03 PRESSAVG: 2591800 471.55 -25.7108 -85.4998 -25.7108 583.506 -2.12702 -82.9292 -14.8964 -1130.58 GPRESSAVG: 2591800 476.067 -26.6406 -97.8354 -20.6579 575.883 -11.5667 -89.6359 -11.0309 -1135.65 ENERGY: 2591800 6383.3747 12400.1471 5047.2765 246.2229 -113301.4570 1321.0261 1.1783 0.0000 34917.9101 -52984.3212 305.9290 -87902.2313 -52800.6713 308.3874 -11809.7689 153.0409 457062.2410 -25.1742 -27.8999 SMD 2591900 -18.4604 -4.48435 -20.5802 0 -0 13.6147 PRESSURE: 2591900 -12115.7 349.665 -57.6318 349.665 -11916.4 -41.6263 -49.7942 -49.5558 -13128.2 GPRESSURE: 2591900 536.469 45.2909 134.989 75.9298 667.069 -69.3302 56.3815 135.55 -1104.69 PRESSAVG: 2591900 611.485 -9.87875 61.544 -9.87875 590.473 -98.7302 74.5086 -117.06 -1124.26 GPRESSAVG: 2591900 601.806 -7.84466 75.7521 -11.3798 601.378 -104.273 63.7044 -113.649 -1122.27 ENERGY: 2591900 6468.7955 12236.7896 5005.0018 228.9736 -113454.0164 1314.7604 1.1618 0.0000 35161.1662 -53037.3676 308.0603 -88198.5338 -52854.9040 308.6715 -12386.7901 32.9491 457281.2561 25.8995 26.9718 SMD 2592000 -17.8762 -4.80184 -19.8418 0 0 -243.237 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2592000 -11442.6 297.205 209.287 297.205 -10927.5 86.4898 213.035 76.8201 -13961.2 GPRESSURE: 2592000 775.367 163.537 128.608 77.1018 756.092 165.699 105.181 -144.813 -1920.83 PRESSAVG: 2592000 472.843 28.0862 71.2506 28.0862 596.533 -55.9156 72.3243 -60.6029 -1098.09 GPRESSAVG: 2592000 479.768 31.3992 74.7144 27.2663 595.485 -57.6919 77.013 -69.7296 -1093.02 TIMING: 2592000 CPU: 30566.8, 0.0229611/step Wall: 30566.8, 0.0229611/step, 29.7665 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2592000 6355.0448 12153.0603 5028.3194 258.2685 -113258.0145 1215.3835 1.0057 0.0000 35320.1762 -52926.7560 309.4534 -88246.9323 -52737.2264 308.8872 -12110.4134 -129.7908 458208.9973 -9.5709 -5.9238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2592000 WRITING COORDINATES TO DCD FILE AT STEP 2592000 WRITING COORDINATES TO RESTART FILE AT STEP 2592000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2592000 FINISHED WRITING RESTART VELOCITIES SMD 2592100 -18.284 -4.1727 -20.3209 0 0 -77.1634 PRESSURE: 2592100 -12034.9 -68.2525 10.4243 -68.2525 -11701.6 156.008 32.6604 135.742 -13365.5 GPRESSURE: 2592100 313.711 49.0498 -4.78049 -146.428 487.142 -3.34776 132.532 -40.9723 -1134.91 PRESSAVG: 2592100 510.642 -84.2875 103.925 -84.2875 645.401 38.9306 108.531 28.9403 -1268.61 GPRESSAVG: 2592100 517.032 -82.5274 96.5954 -72.6463 638.531 47.2197 114.495 36.8964 -1270.41 ENERGY: 2592100 6384.6199 12333.7744 5003.3391 239.5533 -113215.0925 1091.2530 2.3931 0.0000 35211.1546 -52949.0051 308.4982 -88160.1597 -52760.8570 308.7748 -12367.3085 -111.3516 457904.4565 -37.5211 -38.2808 SMD 2592200 -18.807 -5.02891 -20.6338 0 -0 31.2018 PRESSURE: 2592200 -11628.4 -112.965 128.993 -112.965 -12008.5 198.971 132.76 193.372 -13881.2 GPRESSURE: 2592200 404.665 -166.382 112.848 54.1772 253.816 151.714 58.7053 -72.3666 -1642.02 PRESSAVG: 2592200 658.056 -25.6695 -18.9066 -25.6695 609.989 27.4058 -4.05344 13.6043 -1266.64 GPRESSAVG: 2592200 647.77 -30.8086 -30.7035 -36.3005 615.805 17.7113 -2.67782 13.9318 -1260.87 ENERGY: 2592200 6383.3163 12314.6879 4999.9422 251.8808 -113129.5497 959.9700 2.2875 0.0000 35285.8597 -52931.6053 309.1528 -88217.4650 -52735.7934 309.2190 -12506.0566 -327.8462 457862.0253 0.4668 0.9016 SMD 2592300 -19.2297 -5.71604 -21.2307 0 -0 238.205 PRESSURE: 2592300 -11258.8 -66.5073 455.955 -66.5073 -11637.2 69.9334 451.959 63.6493 -12933.9 GPRESSURE: 2592300 613.059 -13.3987 541.447 -144.145 540.318 -63.4113 496.64 -75.9893 -1089.71 PRESSAVG: 2592300 701.953 -45.883 40.0865 -45.883 437.665 -1.96343 59.2201 -19.2564 -1123.83 GPRESSAVG: 2592300 697.111 -52.187 57.9706 -36.8665 438.227 -0.956617 42.3492 -12.1516 -1127.25 ENERGY: 2592300 6414.0441 12344.3142 5089.8996 256.0977 -113297.9900 1251.3499 1.8734 0.0000 34957.7271 -52982.6840 306.2779 -87940.4111 -52800.1919 308.5068 -11943.3001 21.2212 456990.7765 5.2615 2.6949 SMD 2592400 -18.647 -5.55971 -21.243 0 -0 242.118 PRESSURE: 2592400 -11375.7 -177.749 215.915 -177.749 -12036.9 -123.328 209.867 -132.03 -13195.7 GPRESSURE: 2592400 743.116 -176.649 227.304 82.0696 378.262 -65.64 253.023 -71.7936 -1168.16 PRESSAVG: 2592400 745.385 -115.334 83.1443 -115.334 520.624 55.8907 90.1671 41.1509 -1238.67 GPRESSAVG: 2592400 750.577 -110.187 72.962 -123.814 522.476 59.6139 99.1697 35.3438 -1243.14 ENERGY: 2592400 6397.1139 12213.4124 5015.4906 256.8687 -113115.2033 1120.9842 2.0491 0.0000 35080.3680 -53028.9164 307.3524 -88109.2843 -52845.2098 308.6748 -12202.7474 -15.5946 456748.4242 9.1149 9.9704 SMD 2592500 -18.597 -4.95934 -21.4711 0 -0 321.02 PRESSURE: 2592500 -11586.7 -92.7287 167.719 -92.7287 -11900.1 -203.783 165.289 -221.632 -13796.1 GPRESSURE: 2592500 345.302 48.0023 178.804 -2.31279 450.501 -93.1471 173.111 -119.351 -1521.68 PRESSAVG: 2592500 690.238 -43.1558 32.8761 -43.1558 530.422 -56.2565 27.0566 -70.0355 -1240.34 GPRESSAVG: 2592500 694.768 -39.637 40.963 -37.4346 527.004 -53.8452 28.1984 -72.0919 -1235.23 ENERGY: 2592500 6372.1922 12335.0961 5010.0134 241.2209 -113560.2363 1242.9561 2.7784 0.0000 35261.5352 -53094.4440 308.9396 -88355.9792 -52904.6147 308.9910 -12427.6411 -241.9584 456857.0145 -6.5602 -4.4863 SMD 2592600 -18.7203 -5.16211 -20.7071 0 -0 55.2561 PRESSURE: 2592600 -11473.9 47.7247 -125.965 47.7247 -11910.2 184.851 -117.292 170.822 -13836 GPRESSURE: 2592600 300.273 47.854 63.4711 -61.9412 361.203 171.371 -54.6459 101.758 -1643.4 PRESSAVG: 2592600 709.877 -92.8246 15.481 -92.8246 411.425 -4.21911 16.7551 -17.9382 -1130.98 GPRESSAVG: 2592600 701.35 -94.3875 11.626 -100.08 408.647 -2.08052 21.0778 -16.903 -1133.99 ENERGY: 2592600 6290.0222 12189.7104 5013.9969 246.5276 -113038.7244 933.0151 1.9248 0.0000 35219.1501 -53144.3774 308.5683 -88363.5274 -52953.4958 308.3242 -12406.6986 -327.3090 457957.5841 -3.2260 -7.9966 SMD 2592700 -18.9543 -5.4814 -20.3174 0 0 -80.4463 PRESSURE: 2592700 -10790.3 -15.1305 -77.426 -15.1305 -11676.1 215.068 -75.3563 198.622 -13011.8 GPRESSURE: 2592700 1158.49 -132.174 -54.9589 106.281 860.236 211.959 -25.2491 128.887 -605.153 PRESSAVG: 2592700 725.782 31.8654 -29.7635 31.8654 393.479 95.6619 -21.6167 78.9365 -1194.16 GPRESSAVG: 2592700 732.306 19.7423 -24.9328 36.2099 400.546 85.1346 -25.0959 81.8384 -1190.7 ENERGY: 2592700 6322.1924 12191.6584 5099.0508 241.1402 -113600.9289 1533.6670 2.5911 0.0000 35101.7453 -53108.8838 307.5397 -88210.6290 -52922.1255 307.9102 -11826.0461 471.1923 455798.0997 -24.9660 -19.2825 SMD 2592800 -19.2771 -5.98757 -20.8404 0 -0 100.899 PRESSURE: 2592800 -11745.5 237.605 48.3338 237.605 -12120.9 199.13 41.6313 183.724 -13555.3 GPRESSURE: 2592800 319.697 83.7325 97.9014 159.487 168.304 37.7189 210.288 108.854 -1320.46 PRESSAVG: 2592800 722.37 -8.78787 71.7099 -8.78787 528.322 142.54 68.4967 124.32 -1186.47 GPRESSAVG: 2592800 719.912 4.02465 74.6189 -14.9943 529.198 149.628 65.1318 107.576 -1182.49 ENERGY: 2592800 6392.0862 12356.4356 5053.4116 251.4176 -113373.8249 1123.4190 3.4567 0.0000 35006.2384 -53187.3599 306.7029 -88193.5983 -52998.0583 309.0795 -12473.9092 -277.4877 456213.7937 21.4069 22.2076 SMD 2592900 -18.9368 -5.35006 -21.274 0 -0 251.174 PRESSURE: 2592900 -11840.4 -184.02 -220.726 -184.02 -12118.8 409.81 -228.124 396.683 -13373.7 GPRESSURE: 2592900 397.421 130.522 -155.23 28.5651 189.147 78.7037 9.37605 146.349 -1140.86 PRESSAVG: 2592900 726.567 6.94364 37.3037 6.94364 518.176 -0.530073 30.5931 -19.6316 -1164.03 GPRESSAVG: 2592900 732.788 1.56045 31.8485 16.6169 513.283 -4.07777 35.2036 -10.7529 -1173.38 ENERGY: 2592900 6352.2905 12249.9147 5062.9733 235.0741 -113251.0186 977.5260 3.0755 0.0000 35128.1257 -53242.0387 307.7708 -88370.1644 -53056.1694 307.8941 -12444.2724 -184.7632 456459.2207 26.9039 24.2292 SMD 2593000 -18.9395 -5.15774 -21.4069 0 -0 296.98 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2593000 -11239.8 -91.7546 87.8304 -91.7546 -12098.7 432.947 93.1213 407.726 -13039.2 GPRESSURE: 2593000 570.321 -62.2595 34.306 -133.64 358.59 159.631 121.245 181.064 -1038.84 PRESSAVG: 2593000 685.427 -3.79996 -42.2665 -3.79996 576.455 34.4401 -29.9687 9.04318 -1148.19 GPRESSAVG: 2593000 678.813 4.19991 -47.0985 -7.94773 569.164 40.5872 -29.8883 10.3 -1140.51 TIMING: 2593000 CPU: 30589.7, 0.0228904/step Wall: 30589.7, 0.0228904/step, 29.6685 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2593000 6438.0359 12372.7631 5022.8904 250.2722 -113547.0498 1310.4343 3.4098 0.0000 34930.1662 -53219.0780 306.0364 -88149.2442 -53038.0488 308.4521 -12125.9106 -36.6433 456103.3677 37.8962 35.8222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2593000 WRITING COORDINATES TO DCD FILE AT STEP 2593000 WRITING COORDINATES TO RESTART FILE AT STEP 2593000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2593000 FINISHED WRITING RESTART VELOCITIES SMD 2593100 -18.4495 -5.13723 -21.3709 0 -0 284.151 PRESSURE: 2593100 -11204.2 99.9833 -9.75122 99.9833 -12423.1 301.272 -8.20972 284.291 -13162.2 GPRESSURE: 2593100 869.618 32.8002 72.5386 325.315 214.259 274.872 67.1425 119.544 -1319.23 PRESSAVG: 2593100 704.556 11.7217 26.6994 11.7217 401.536 7.58961 27.4408 -13.5775 -1110.86 GPRESSAVG: 2593100 700.376 5.48968 26.6993 10.2131 409.714 -2.23998 25.4452 -5.00795 -1120.32 ENERGY: 2593100 6385.9618 12185.3994 5086.4321 244.3452 -113402.9164 1171.2911 2.8995 0.0000 35024.6430 -53301.9443 306.8641 -88326.5873 -53119.0584 308.3318 -12263.1512 -78.4502 456718.7348 -1.5891 -3.4095 SMD 2593200 -18.787 -4.79385 -20.7124 0 -0 55.0303 PRESSURE: 2593200 -11093.8 111.019 -64.9003 111.019 -11935.5 467.367 -41.0388 444.598 -12744.4 GPRESSURE: 2593200 1161.66 261.846 29.6885 46.0238 485.178 369.221 -61.5737 220.454 -778.645 PRESSAVG: 2593200 695.87 -107.119 -5.43194 -107.119 432.452 103.705 4.12197 88.3195 -1081.75 GPRESSAVG: 2593200 710.347 -99.7016 -1.15015 -107.887 423.419 112.065 20.4645 72.6982 -1082.01 ENERGY: 2593200 6337.6893 12261.5780 5045.9750 239.8402 -113738.1591 1394.2729 2.2303 0.0000 35127.0218 -53329.5516 307.7611 -88456.5734 -53150.4740 307.8461 -11924.5992 289.3978 455983.1610 15.5247 17.2514 SMD 2593300 -18.7118 -4.80416 -20.6819 0 -0 44.0902 PRESSURE: 2593300 -11370.2 -108.906 -121.989 -108.906 -12440 418.791 -107.415 407.264 -13580.1 GPRESSURE: 2593300 674.703 -21.7103 -251.792 -79.3593 -103.061 188.615 -153.532 270.071 -1809.69 PRESSAVG: 2593300 848.741 -4.65014 -83.4229 -4.65014 394.755 52.7419 -78.2725 43.6524 -1271.84 GPRESSAVG: 2593300 848.167 -8.40765 -86.7515 -7.07921 393.292 41.604 -88.0253 55.0338 -1277.61 ENERGY: 2593300 6322.6373 12265.2346 5000.9420 231.7493 -113701.4974 1296.3762 2.2569 0.0000 35260.6923 -53321.6087 308.9323 -88582.3010 -53132.0250 308.6101 -12463.4434 -412.6823 456996.9633 -9.4492 -12.0511 SMD 2593400 -18.7793 -5.06246 -20.4306 0 0 -43.554 PRESSURE: 2593400 -11204.8 -489.95 239.703 -489.95 -11582.2 296.717 250.105 286.488 -12984.6 GPRESSURE: 2593400 809.064 -314.696 155.785 -241.057 656.441 -26.4592 248.679 -6.78605 -896.677 PRESSAVG: 2593400 690.975 -40.4831 16.7468 -40.4831 412.615 75.7034 35.0451 59.6803 -1075.43 GPRESSAVG: 2593400 679.156 -39.9221 29.2061 -32.9697 418.173 86.3325 30.8001 54.063 -1065.83 ENERGY: 2593400 6436.2794 12280.1361 5016.7812 262.9740 -113678.1474 1426.2707 2.4215 0.0000 34891.5267 -53361.7578 305.6979 -88253.2845 -53181.8369 308.1427 -11923.8726 189.6096 456308.3535 9.3855 10.4990 SMD 2593500 -18.8077 -5.01779 -20.1755 0 0 -132.534 PRESSURE: 2593500 -11717 -521.374 -39.8286 -521.374 -11999.2 233.97 -30.5945 214.218 -13265.3 GPRESSURE: 2593500 604.954 -248.192 21.0048 -297.424 376.632 80.5967 173.293 -4.42313 -1241.9 PRESSAVG: 2593500 660.879 -212.712 -0.907217 -212.712 472.432 115.061 8.82132 99.732 -1095.75 GPRESSAVG: 2593500 671.206 -206.971 -2.66758 -213.361 472.792 104.965 5.29055 95.2414 -1092.19 ENERGY: 2593500 6393.0340 12286.4639 5017.9757 230.5541 -113606.7699 1244.4128 2.3846 0.0000 35122.7857 -53309.1591 307.7240 -88431.9448 -53124.3065 308.8561 -12327.1532 -86.7708 456648.2072 12.5209 17.2708 SMD 2593600 -18.4675 -5.09804 -20.0847 0 0 -164.431 PRESSURE: 2593600 -11534.7 -466.02 10.1881 -466.02 -11750.3 67.7839 17.1796 44.2812 -12514 GPRESSURE: 2593600 726.831 -67.274 221.072 -167.753 617.988 34.0127 167.745 33.4282 -499.62 PRESSAVG: 2593600 766.174 -181.627 -5.27613 -181.627 294.385 48.121 15.5038 21.0455 -1107.52 GPRESSAVG: 2593600 767.513 -188.034 -9.32193 -186.174 304.151 44.8899 16.4188 24.8719 -1110.35 ENERGY: 2593600 6431.3438 12307.9678 5032.4060 257.4390 -113873.0738 1438.9212 1.8269 0.0000 35104.4200 -53298.7491 307.5631 -88403.1691 -53115.0117 308.4611 -11933.0035 281.7330 455464.5259 -15.6547 -12.8940 SMD 2593700 -18.7946 -4.91979 -20.5377 0 0 -7.39504 PRESSURE: 2593700 -12128.4 -585.701 -73.5986 -585.701 -12371.5 -54.0259 -67.4996 -90.2904 -13260.5 GPRESSURE: 2593700 398.342 -293.912 -78.9475 -379.24 404.378 -86.3124 -198.857 -131.764 -948.124 PRESSAVG: 2593700 647.05 -168.727 -42.7999 -168.727 345.475 99.4329 -40.2093 71.8255 -1029.62 GPRESSAVG: 2593700 638.886 -173.234 -48.9501 -160.787 331.478 112.354 -50.4364 74.1731 -1020.95 ENERGY: 2593700 6435.0164 12243.7350 4982.7253 271.0137 -113542.3481 1222.4619 2.3190 0.0000 35032.1772 -53352.8996 306.9301 -88385.0768 -53175.1738 308.1814 -12586.8104 -48.4682 456309.8136 -12.3664 -16.8620 SMD 2593800 -18.694 -4.91349 -20.3182 0 0 -84.0112 PRESSURE: 2593800 -11297.3 -267.571 -59.6992 -267.571 -12014.9 -159.004 -59.6953 -182.044 -13486.2 GPRESSURE: 2593800 885.764 -104.846 30.6765 -109.068 636.363 -133.721 -130.716 -30.6602 -1080.02 PRESSAVG: 2593800 613.583 -148.587 -5.95814 -148.587 497.523 -77.9546 -4.81943 -110.699 -1011.62 GPRESSAVG: 2593800 601.881 -142.411 -1.75266 -141.084 502.469 -73.9423 3.74557 -114.152 -1020.57 ENERGY: 2593800 6395.4751 12307.7250 4953.4355 236.3502 -114124.7028 1655.1564 2.1602 0.0000 35230.3417 -53344.0587 308.6663 -88574.4005 -53159.7495 308.6111 -12266.1501 147.3678 456346.4205 33.1608 27.9251 SMD 2593900 -19.044 -5.30095 -20.8475 0 -0 99.5173 PRESSURE: 2593900 -11349.4 -436.018 -651.179 -436.018 -11490.4 8.52251 -640.618 -25.6934 -12887.5 GPRESSURE: 2593900 530.246 -302.714 -458.888 -287.437 527.769 -87.4161 -307.93 25.2036 -994.593 PRESSAVG: 2593900 606.465 -87.1785 -28.4593 -87.1785 450.402 8.83161 -24.4076 -19.3748 -1102.93 GPRESSAVG: 2593900 611.413 -83.16 -29.7428 -100.53 446.278 9.32579 -30.7081 -20.5319 -1108.4 ENERGY: 2593900 6354.4826 12295.4502 4963.1205 254.7528 -113690.8098 1284.7504 2.7035 0.0000 35171.0762 -53364.4737 308.1471 -88535.5498 -53171.4456 308.9507 -11909.0858 21.1403 456759.9083 -15.3543 -16.9040 SMD 2594000 -19.0695 -5.82991 -21.3586 0 -0 276.724 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2594000 -11404 0.159698 -406.566 0.159697 -12609.8 -482.785 -415.202 -502.571 -13555.8 GPRESSURE: 2594000 366.596 71.1266 -394.825 80.4954 -212.586 -239.871 -175.02 -267.493 -1422.5 PRESSAVG: 2594000 646.948 -47.5202 98.473 -47.5202 331.795 -71.1167 97.7181 -95.2579 -990.53 GPRESSAVG: 2594000 655.563 -57.0598 91.9497 -62.8564 331.251 -77.4758 104.447 -85.3924 -985.537 TIMING: 2594000 CPU: 30612.6, 0.0229118/step Wall: 30612.6, 0.0229118/step, 29.6899 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2594000 6375.6225 12271.6715 5002.7193 244.0847 -113521.8440 1178.6144 1.8838 0.0000 35111.2155 -53336.0322 307.6226 -88447.2477 -53143.2263 307.9526 -12523.1928 -422.8309 457490.0612 -3.9288 0.4254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2594000 WRITING COORDINATES TO DCD FILE AT STEP 2594000 WRITING COORDINATES TO RESTART FILE AT STEP 2594000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2594000 FINISHED WRITING RESTART VELOCITIES SMD 2594100 -19.1507 -5.88387 -21.2815 0 -0 249.602 PRESSURE: 2594100 -10599.9 -224.82 279.682 -224.82 -11607.3 481.525 269.758 454.74 -12819.1 GPRESSURE: 2594100 1399.55 -373.889 221.902 -253.775 902.186 338.708 64.3614 286.845 -789.771 PRESSAVG: 2594100 607.916 -82.7724 -40.6982 -82.7724 389.92 47.4001 -44.279 19.6441 -1058.17 GPRESSAVG: 2594100 613.289 -87.4745 -41.5035 -68.8311 390.4 50.8887 -46.2265 17.9417 -1054.82 ENERGY: 2594100 6354.7082 12284.9915 4918.7363 248.3422 -113788.3135 1605.8966 1.9722 0.0000 34946.1359 -53427.5308 306.1763 -88373.6666 -53238.7636 307.9180 -11675.4654 503.9896 456961.3196 -20.1113 -17.0444 SMD 2594200 -19.0161 -6.09607 -21.0429 0 -0 166.361 PRESSURE: 2594200 -11815.1 -167.777 101.245 -167.777 -11702.8 120.321 95.0611 104.072 -12932.8 GPRESSURE: 2594200 593.357 -372.919 -72.4657 -320.991 540.288 -125.235 -43.7132 104.562 -868.023 PRESSAVG: 2594200 699.295 25.7047 102.29 25.7047 445.436 42.34 92.3477 21.9851 -1087.21 GPRESSAVG: 2594200 697.631 27.4694 104.825 21.7229 446.049 42.3337 92.0871 13.2955 -1086.15 ENERGY: 2594200 6410.2615 12258.4995 4992.1860 242.5376 -113752.1771 1421.4336 2.2173 0.0000 34975.0241 -53450.0174 306.4294 -88425.0415 -53268.5302 307.8463 -12150.2379 88.5406 457317.2871 19.1737 19.1754 SMD 2594300 -19.4793 -5.94941 -20.6221 0 -0 19.8517 PRESSURE: 2594300 -11726.3 315.149 255.101 315.149 -11645.4 170.957 287.987 143.685 -12826.8 GPRESSURE: 2594300 756.399 321.945 35.7409 162.8 757.514 38.1115 4.26786 87.3641 -696.093 PRESSAVG: 2594300 508.341 28.6958 -2.05151 28.6958 408.099 -16.0657 2.36389 -31.6487 -908.579 GPRESSAVG: 2594300 510.323 34.4305 9.9172 29.5953 413.207 -15.814 2.59547 -32.0225 -915.301 ENERGY: 2594300 6324.6054 12171.4761 4943.7525 239.3178 -113783.4439 1376.6062 2.2222 0.0000 35185.7243 -53539.7395 308.2754 -88725.4638 -53355.3626 307.8055 -12066.1641 272.6064 456772.0550 2.6203 2.7430 SMD 2594400 -18.9978 -5.91847 -21.0099 0 -0 154.198 PRESSURE: 2594400 -11755.4 -215.72 169.904 -215.72 -11949.7 155.372 168.71 145.924 -13641.1 GPRESSURE: 2594400 756.646 9.2358 -10.5001 -169.788 355.122 114.136 -143.609 -33.6194 -1536.79 PRESSAVG: 2594400 632.444 22.7628 -56.7794 22.7628 539.457 67.8549 -50.5305 54.0053 -1195.68 GPRESSAVG: 2594400 631.876 17.6703 -55.6886 20.7229 534.652 62.6266 -49.8068 46.8896 -1190.66 ENERGY: 2594400 6420.7077 12284.8894 4980.8698 239.3340 -113707.6580 1337.3239 3.1833 0.0000 34877.5432 -53563.8067 305.5753 -88441.3499 -53381.0339 307.8059 -12448.7305 -141.6745 456730.0301 -7.9263 -8.0441 SMD 2594500 -18.8683 -5.40462 -21.3215 0 -0 262.123 PRESSURE: 2594500 -11977.6 175.087 20.0379 175.087 -12152.9 170.558 9.72506 152.717 -13424 GPRESSURE: 2594500 267.014 49.8738 132.301 189.154 199.943 268.984 18.7358 -18.5882 -1397.32 PRESSAVG: 2594500 589.377 -84.08 -29.9836 -84.08 557.628 -46.846 -35.5484 -62.4014 -1166.83 GPRESSAVG: 2594500 571.908 -75.661 -33.6452 -87.0894 565.243 -40.452 -30.0294 -55.2827 -1167.73 ENERGY: 2594500 6375.5583 12144.9501 5033.4124 236.6387 -113635.1763 1192.1801 3.3101 0.0000 35088.5783 -53560.5483 307.4243 -88649.1266 -53372.9886 306.9438 -12518.1805 -310.1221 455123.9779 -6.6088 -10.1926 SMD 2594600 -18.9325 -5.59844 -21.1879 0 -0 215.347 PRESSURE: 2594600 -11932.7 260.302 -39.4396 260.302 -11859.6 137.898 -49.7877 111.084 -13244 GPRESSURE: 2594600 505.914 181.233 -132.795 146.028 232.804 -105.361 78.5583 -7.93577 -1215.68 PRESSAVG: 2594600 563.913 -2.88403 -60.1483 -2.88403 567.341 26.7472 -73.6208 5.86444 -1112.06 GPRESSAVG: 2594600 571.908 -3.25069 -66.461 0.957742 566.363 13.0303 -77.1847 20.3226 -1112.7 ENERGY: 2594600 6280.4681 12274.1768 5016.7827 255.8840 -113425.6459 1072.5787 3.2201 0.0000 34977.9432 -53544.5923 306.4550 -88522.5355 -53360.7517 307.3185 -12345.4328 -158.9876 455424.1209 6.3978 8.5230 SMD 2594700 -18.8989 -5.74248 -21.2093 0 -0 222.422 PRESSURE: 2594700 -11415.2 63.4171 100.764 63.4171 -11784.1 384.356 96.5117 360.373 -13502.3 GPRESSURE: 2594700 1267.59 -33.0795 196.766 -200.238 594.771 284.986 246.34 42.3303 -1016.52 PRESSAVG: 2594700 619.266 -6.57169 31.1512 -6.57169 570.406 119.197 24.6294 91.3579 -1170.69 GPRESSAVG: 2594700 630.061 -5.12074 26.4705 -1.53002 565.215 122.866 33.4744 84.897 -1162.53 ENERGY: 2594700 6350.5630 12274.2882 4994.1853 277.1363 -114040.5940 1502.6509 2.2925 0.0000 35088.7134 -53550.7645 307.4255 -88639.4779 -53373.8872 307.5815 -12233.8398 281.9447 453900.2544 6.3283 10.9150 SMD 2594800 -19.0112 -6.20288 -20.8936 0 -0 112.423 PRESSURE: 2594800 -11390.1 -74.1467 -113.574 -74.1467 -11901.6 165.79 -114.766 148.063 -13892.1 GPRESSURE: 2594800 893.533 218.056 -79.8018 60.3211 666.874 256.146 34.0045 164.014 -1381.2 PRESSAVG: 2594800 673.969 30.899 -47.8538 30.899 468.961 110.317 -52.1393 91.6065 -1181.48 GPRESSAVG: 2594800 667.549 27.4595 -53.8844 37.3115 484.428 120.774 -64.7605 91.9468 -1194.56 ENERGY: 2594800 6291.4563 12229.5529 5027.6806 247.3688 -113703.6560 1148.9636 2.0364 0.0000 35230.4022 -53526.1952 308.6669 -88756.5975 -53339.5515 307.7607 -12394.5998 59.7349 454860.0793 -12.8491 -14.1931 SMD 2594900 -18.8849 -6.07131 -20.7517 0 -0 62.7909 PRESSURE: 2594900 -11993.4 -83.1532 146.202 -83.1532 -12381.1 266.219 146.289 251.172 -13936.6 GPRESSURE: 2594900 411.877 -1.2941 174.835 -116.533 231.699 128.04 103.237 -26.9981 -1636.92 PRESSAVG: 2594900 715.305 -51.2457 -20.3712 -51.2457 599.196 77.5497 -20.1259 60.7119 -1264.74 GPRESSAVG: 2594900 710.585 -44.0837 -10.524 -59.8653 589.178 65.5075 -18.4017 59.7741 -1252.92 ENERGY: 2594900 6380.8123 12234.5976 5012.6890 245.5686 -113437.0229 968.4849 1.6642 0.0000 34973.9306 -53619.2758 306.4198 -88593.2064 -53434.7495 307.3555 -12770.3527 -331.1135 454630.0310 16.5863 15.6137 SMD 2595000 -19.191 -6.51846 -20.9356 0 -0 126.307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2595000 -11886.7 -50.6124 158.929 -50.6124 -11739.6 291.132 154.893 271.823 -13214.7 GPRESSURE: 2595000 683.102 45.6032 -50.2282 -7.44267 730.924 435.536 -6.61962 225.694 -880.669 PRESSAVG: 2595000 602.053 -16.7085 -47.5269 -16.7085 624.922 88.5015 -49.3119 72.3318 -1239.7 GPRESSAVG: 2595000 606.894 -19.0621 -59.9471 -6.89635 623.382 102.721 -43.2613 67.375 -1242.22 TIMING: 2595000 CPU: 30635.6, 0.022953/step Wall: 30635.6, 0.022953/step, 29.7368 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2595000 6219.4474 12187.9128 5013.8160 265.8360 -113450.3101 1156.2460 1.3327 0.0000 34967.5099 -53638.2091 306.3636 -88605.7190 -53454.4117 307.1292 -12280.3371 177.7856 454436.8623 -4.2415 -3.9823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2595000 WRITING COORDINATES TO DCD FILE AT STEP 2595000 WRITING COORDINATES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART VELOCITIES SMD 2595100 -19.2574 -6.62502 -21.1235 0 -0 191.239 PRESSURE: 2595100 -11980.3 -558.98 2.25272 -558.98 -11853.7 188.994 -10.0375 173.686 -13696.2 GPRESSURE: 2595100 336.237 -9.63877 1.80294 -256.059 295.38 139.416 -141.558 171.923 -1655.44 PRESSAVG: 2595100 602.284 -17.1243 -42.5119 -17.1243 663.907 126.867 -51.9389 112.246 -1156.73 GPRESSAVG: 2595100 603.372 -23.9135 -27.8748 -23.3553 657.432 123.343 -54.1206 113.584 -1161.51 ENERGY: 2595100 6387.3899 12128.5595 4940.8060 258.1180 -113431.2837 1032.7499 1.1283 0.0000 35061.8418 -53620.6902 307.1901 -88682.5320 -53430.5802 307.3652 -12510.0601 -341.2742 454529.9506 36.4875 33.0993 SMD 2595200 -19.3485 -6.70491 -21.2283 0 -0 227.313 PRESSURE: 2595200 -11517.4 15.1042 209.596 15.1042 -11049 461.576 191.099 453.078 -12778.8 GPRESSURE: 2595200 676.691 30.3787 183.241 274.108 1111.44 233.401 262.135 317.129 -742.579 PRESSAVG: 2595200 647.233 -24.228 74.0071 -24.228 599.546 193.65 58.6824 184.15 -1298.84 GPRESSAVG: 2595200 647.648 -20.4368 63.6164 -24.4667 604.25 188.25 53.1554 190.314 -1298.37 ENERGY: 2595200 6411.3281 12182.2080 4924.1275 239.4712 -113525.4846 1297.5779 1.3148 0.0000 34852.1425 -53617.3147 305.3528 -88469.4572 -53439.1190 306.0585 -11781.7547 348.5169 454727.6531 -17.3534 -15.4899 LDB: ============= START OF LOAD BALANCING ============== 30647.8 LDB: ============== END OF LOAD BALANCING =============== 30647.8 SMD 2595300 -19.2656 -6.61323 -21.1594 0 -0 203.017 PRESSURE: 2595300 -11921.9 241.318 117.099 241.318 -12102.9 489.518 99.9333 485.438 -13701.7 GPRESSURE: 2595300 541.503 119.005 77.5615 178.838 300.941 183.064 -34.9281 346.823 -1602.22 PRESSAVG: 2595300 604.766 127.488 -52.4565 127.488 741.205 144.598 -69.1276 135.887 -1322.58 GPRESSAVG: 2595300 608.211 120.552 -44.1944 130.258 740.562 149.179 -67.1092 131.87 -1316.95 ENERGY: 2595300 6443.8619 12193.4419 4980.9538 270.1467 -113570.1392 1240.2773 2.0122 0.0000 34949.5041 -53489.9414 306.2058 -88439.4455 -53309.6032 307.3155 -12575.5175 -253.2582 455582.0355 7.7969 10.6084 LDB: ============= START OF LOAD BALANCING ============== 30650.1 LDB: TIME 30650.1 LOAD: AVG 1.51357 MAX 1.54624 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23208 LDB: TIME 30650.1 LOAD: AVG 1.51357 MAX 1.54624 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23208 LDB: ============== END OF LOAD BALANCING =============== 30650.1 SMD 2595400 -18.9818 -6.33069 -21.7068 0 -0 392.826 PRESSURE: 2595400 -11621.8 138.552 38.3361 138.552 -11980.1 434.524 25.6628 429.997 -13849 GPRESSURE: 2595400 713.573 55.6393 -116.603 147.192 582.415 171.099 -6.37475 288.778 -1425.05 PRESSAVG: 2595400 630.929 75.935 -26.4056 75.935 675.609 75.0613 -39.9838 73.5271 -1250.61 GPRESSAVG: 2595400 619.685 82.3232 -23.812 78.4856 680.344 65.693 -43.7256 86.4587 -1257.74 ENERGY: 2595400 6362.3390 12215.9147 5007.7582 270.7065 -113519.9942 1263.3621 2.0762 0.0000 34938.2468 -53459.5905 306.1072 -88397.8374 -53273.5801 307.7984 -12483.6407 -43.0217 456444.2365 18.6431 14.0953 SMD 2595500 -19.188 -6.126 -21.8081 0 -0 427.664 PRESSURE: 2595500 -12152.1 141.247 -108.563 141.247 -11618.9 216.44 -130.043 208.23 -13906.7 GPRESSURE: 2595500 153.43 -96.6791 -135.572 57.3357 675.648 273.391 21.2612 324.543 -1233.52 PRESSAVG: 2595500 651.245 59.99 -61.0465 59.99 645.519 55.716 -77.8526 51.4133 -1286.76 GPRESSAVG: 2595500 654.203 64.286 -65.9333 51.0038 627.18 54.4289 -72.3806 47.1458 -1275.97 ENERGY: 2595500 6253.4557 12252.7488 4997.8896 252.7125 -113738.6184 1323.8498 1.6946 0.0000 35263.8422 -53392.4253 308.9599 -88656.2675 -53201.7941 307.9025 -12559.2457 -134.8149 455981.2566 3.3355 1.8047 SMD 2595600 -18.8748 -5.94414 -21.3615 0 -0 272.174 PRESSURE: 2595600 -11307.5 84.3294 -85.3592 84.3294 -11427.4 -186.883 -96.4298 -178.686 -13375.1 GPRESSURE: 2595600 647.828 -4.80257 -94.8762 224.506 746.917 46.2246 -20.7996 182.026 -1049.14 PRESSAVG: 2595600 546.936 -21.7913 -21.6647 -21.7913 681.54 4.86159 -36.2643 6.19331 -1175.01 GPRESSAVG: 2595600 543.932 -23.8017 -19.9276 -18.7383 684.258 14.2111 -24.1735 0.821178 -1174.44 ENERGY: 2595600 6323.3321 12312.7247 5011.3785 226.6996 -113741.6500 1212.2015 1.0605 0.0000 35223.4425 -53430.8106 308.6059 -88654.2531 -53242.1082 308.0767 -12036.6960 115.2033 456017.4595 17.8208 17.9177 SMD 2595700 -18.7075 -5.80687 -20.7455 0 -0 57.8514 PRESSURE: 2595700 -11467.4 158.875 -242.182 158.875 -11782.8 244.527 -243.849 246.524 -13299.9 GPRESSURE: 2595700 502.486 78.9115 -47.8673 178.669 486.061 54.4394 -96.0969 196.871 -1340 PRESSAVG: 2595700 494.444 94.9334 39.9414 94.9334 680.195 82.3641 33.7061 90.7766 -1204.67 GPRESSAVG: 2595700 493.092 83.9397 46.5858 97.5096 699.511 82.2893 14.0846 81.5067 -1213.55 ENERGY: 2595700 6398.6091 12289.8668 4988.8866 261.1787 -113828.9696 1402.9374 0.6151 0.0000 35128.1373 -53358.7384 307.7709 -88486.8758 -53173.1515 308.6255 -12183.3758 -117.1515 455447.6933 -10.0098 -6.9828 SMD 2595800 -18.9874 -5.64403 -20.5302 0 0 -17.299 PRESSURE: 2595800 -11129.8 -217.634 -438.555 -217.634 -11303.7 -73.5934 -447.962 -92.3108 -12941.3 GPRESSURE: 2595800 875.627 -152.721 -67.3821 -95.6564 952.366 58.8924 -253.854 -179.491 -880.424 PRESSAVG: 2595800 515.012 -59.1665 90.3272 -59.1665 584.243 130.885 85.1848 119.868 -1196.14 GPRESSAVG: 2595800 519.115 -52.7302 85.9144 -66.3129 581.61 131.588 86.1746 117.912 -1193.44 ENERGY: 2595800 6273.2076 12169.0279 5014.3921 249.3369 -113715.1618 1433.2169 2.9379 0.0000 35159.7735 -53413.2690 308.0481 -88573.0425 -53223.0679 308.7082 -11791.6118 315.8566 455231.0062 -32.2964 -30.9039 SMD 2595900 -18.6811 -5.25977 -20.787 0 -0 71.5551 PRESSURE: 2595900 -11579.4 -226.629 63.739 -226.629 -11936.9 162.835 54.5733 146.07 -13216.9 GPRESSURE: 2595900 507.759 -186.639 24.3514 -53.5765 646.875 92.7023 -59.9126 -145.933 -1236.86 PRESSAVG: 2595900 566.626 94.2283 -21.511 94.2283 591.346 1.86852 -28.591 -17.742 -1108.06 GPRESSAVG: 2595900 570.987 92.5627 -21.6995 93.9145 594.766 -3.01348 -28.3533 -14.1178 -1112.07 ENERGY: 2595900 6315.1870 12370.1053 5008.8689 256.7457 -113768.2830 1272.1526 2.4203 0.0000 35156.8946 -53385.9088 308.0228 -88542.8034 -53199.1951 307.9118 -12244.3693 -27.4094 454954.1892 16.6374 17.8960 SMD 2596000 -18.7958 -4.93767 -21.6052 0 -0 355.465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2596000 -11849.5 276.164 -25.687 276.164 -12073.4 328.622 -36.0688 322.654 -13505.7 GPRESSURE: 2596000 469.959 179.883 47.1624 172.159 400.507 107.899 137.625 -4.62348 -1524.97 PRESSAVG: 2596000 544.151 15.3992 -30.4505 15.3992 615.522 70.3714 -38.1531 58.4119 -1148.91 GPRESSAVG: 2596000 541.6 14.0933 -32.7483 19.7368 606.494 57.671 -36.019 52.5693 -1141.72 TIMING: 2596000 CPU: 30658.5, 0.0229597/step Wall: 30658.5, 0.0229597/step, 29.7392 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2596000 6406.1728 12327.9920 5016.5479 254.8697 -113763.3199 1285.5034 1.1063 0.0000 35047.7252 -53423.4026 307.0664 -88471.1278 -53241.1766 308.3892 -12476.1998 -218.1664 455203.9105 3.5883 2.1257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2596000 WRITING COORDINATES TO DCD FILE AT STEP 2596000 WRITING COORDINATES TO RESTART FILE AT STEP 2596000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2596000 FINISHED WRITING RESTART VELOCITIES SMD 2596100 -18.8256 -5.17884 -21.4537 0 -0 302.483 PRESSURE: 2596100 -12147.7 -43.747 88.1844 -43.747 -11744.6 207.891 86.4783 201.92 -13388.9 GPRESSURE: 2596100 172.584 -30.4825 120.912 -17.7156 755.451 -30.6573 129.473 -19.0141 -1307.05 PRESSAVG: 2596100 530.416 83.3509 -99.7723 83.3509 683.456 44.7652 -106.986 40.7776 -1045.71 GPRESSAVG: 2596100 525.126 94.1396 -102.645 87.6717 686.842 50.1542 -98.8579 47.4322 -1047.37 ENERGY: 2596100 6456.1610 12288.6406 5030.1498 246.3610 -113602.4608 1226.6917 1.8807 0.0000 34960.7594 -53391.8166 306.3044 -88352.5759 -53204.8645 308.2197 -12427.0551 -126.3384 455201.2758 56.0550 54.8645 SMD 2596200 -18.9804 -5.39752 -20.9178 0 -0 115.961 PRESSURE: 2596200 -11574.9 -8.76177 198.192 -8.76177 -11768 251.779 199.931 237.51 -13212 GPRESSURE: 2596200 476.716 -56.9352 -5.11907 -75.8234 755.985 -9.78972 10.1109 -186.359 -1238.19 PRESSAVG: 2596200 393.946 124.046 -104.353 124.046 647.68 17.1358 -103.429 5.69528 -1099.05 GPRESSAVG: 2596200 393.007 114.771 -93.8738 114.78 651.389 16.2981 -105.433 11.2456 -1102.92 ENERGY: 2596200 6318.1041 12337.1679 4949.1714 261.9385 -113844.0114 1402.5361 1.5479 0.0000 35194.8274 -53378.7181 308.3552 -88573.5454 -53201.2376 308.0560 -12184.9531 -1.8311 456272.5539 -19.1413 -19.5065 SMD 2596300 -18.9747 -4.95643 -20.9752 0 -0 135.559 PRESSURE: 2596300 -11815.1 -257.244 -127.472 -257.244 -11487.2 141.466 -97.45 99.3512 -13348.8 GPRESSURE: 2596300 300.899 -198.568 -116.448 86.1398 893.706 -111.293 -115.543 -252.213 -1123.55 PRESSAVG: 2596300 527.506 7.94157 -111.197 7.94157 624.193 42.3406 -100.173 15.2203 -1138.91 GPRESSAVG: 2596300 526.252 2.23785 -120.684 21.5707 622.363 50.4672 -105.856 14.4035 -1134.86 ENERGY: 2596300 6462.1906 12235.5215 4989.0176 239.2680 -113525.9286 1157.6723 1.7099 0.0000 35202.4031 -53238.1457 308.4216 -88440.5488 -53058.8287 308.7951 -12217.0372 23.6848 455477.8560 4.2627 4.5847 SMD 2596400 -18.6999 -4.75212 -20.8565 0 -0 93.986 PRESSURE: 2596400 -12237.9 43.3331 238.394 43.3331 -11926.4 -222.698 238.063 -251.731 -13577.2 GPRESSURE: 2596400 217.86 -9.53512 412.552 170.479 599.123 -137.91 123.737 -188.76 -1257.94 PRESSAVG: 2596400 433.47 2.98157 1.12228 2.98157 714.074 139.74 15.9748 101.268 -1099.89 GPRESSAVG: 2596400 436.361 15.339 -3.61621 -5.41362 713.95 138.764 21.5483 97.2357 -1107.19 ENERGY: 2596400 6405.3946 12303.1911 5014.0889 246.0974 -113289.1071 1124.9769 2.2501 0.0000 35105.3541 -53087.7541 307.5713 -88193.1082 -52905.1316 309.2456 -12580.4924 -146.9849 455390.5194 15.8848 14.3744 SMD 2596500 -18.6328 -4.78144 -20.8689 0 -0 97.9343 PRESSURE: 2596500 -10645.1 223.062 -552.604 223.062 -11607.4 119.728 -564.533 93.63 -13140.6 GPRESSURE: 2596500 1371.18 52.5924 -267.069 299.625 921.456 149.662 -418.109 193.093 -837.626 PRESSAVG: 2596500 644.912 49.6066 -122.116 49.6066 495.978 31.1047 -116.784 -2.03411 -1198.36 GPRESSAVG: 2596500 648.842 41.7459 -106.926 54.9387 491.753 42.4356 -126.398 8.05219 -1196.6 ENERGY: 2596500 6417.5193 12288.1946 4971.9776 244.5574 -113680.2535 1400.2582 3.0989 0.0000 35346.5653 -53008.0822 309.6846 -88354.6475 -52823.4639 309.8037 -11797.7207 485.0045 455000.2761 -19.1554 -18.6695 SMD 2596600 -18.5821 -4.91638 -21.2792 0 -0 240.103 PRESSURE: 2596600 -11720.4 123.151 -118.128 123.151 -11400.2 279.728 -125.354 263.11 -13170.8 GPRESSURE: 2596600 325.816 -76.6215 34.5253 25.7954 727.741 43.08 -38.8774 51.2624 -1239.23 PRESSAVG: 2596600 597.916 21.7119 68.9728 21.7119 567.118 52.2252 58.8866 29.055 -1111.69 GPRESSAVG: 2596600 602.365 22.9632 64.8408 16.8821 560.023 41.4487 61.089 15.1846 -1115.21 ENERGY: 2596600 6326.3207 12301.8115 5002.3199 242.5041 -113027.8930 964.8983 1.7543 0.0000 35115.8981 -53072.3863 307.6637 -88188.2843 -52879.3818 309.2585 -12097.1404 -61.8917 456356.7611 17.7820 15.7276 SMD 2596700 -18.3834 -5.05206 -21.0446 0 -0 158.266 PRESSURE: 2596700 -12080.1 114.834 229.788 114.834 -11797.1 -68.2154 228.962 -92.5093 -13263.7 GPRESSURE: 2596700 465.941 -191.035 256.557 -91.5503 717.702 -47.3922 -18.5533 -56.0996 -1209.81 PRESSAVG: 2596700 479.495 18.2071 81.313 18.2071 487.646 131.534 77.1236 109.947 -1062.68 GPRESSAVG: 2596700 477.088 26.3133 80.5996 17.1928 491.956 136.023 78.4132 108.274 -1057.97 ENERGY: 2596700 6390.9205 12205.9313 4970.4118 254.4331 -113589.8075 1351.3979 2.4377 0.0000 35268.4991 -53145.7762 309.0007 -88414.2753 -52954.6169 308.9364 -12380.3033 -8.7214 455424.0584 -31.8459 -29.6415 SMD 2596800 -18.7771 -4.97086 -20.5554 0 0 -12.0075 PRESSURE: 2596800 -11634.3 -96.0213 9.33483 -96.0213 -12307.7 77.8929 13.4855 57.4716 -12761.7 GPRESSURE: 2596800 823.426 -101.083 28.6741 -101.967 372.911 92.224 172.304 50.5554 -807.48 PRESSAVG: 2596800 541.285 -89.1628 79.6984 -89.1628 444.653 -21.8202 80.7702 -41.6752 -995.839 GPRESSAVG: 2596800 530.856 -95.2145 74.5872 -93.5462 451 -19.5862 84.741 -28.4151 -1000.18 ENERGY: 2596800 6332.2506 12315.3683 5007.0277 256.8521 -113608.3198 1343.9233 1.5137 0.0000 35327.9120 -53023.4720 309.5212 -88351.3839 -52835.0672 309.2781 -12234.5485 129.6188 455981.8463 -3.3002 -6.1063 SMD 2596900 -18.8452 -5.1589 -20.4391 0 0 -52.7547 PRESSURE: 2596900 -11659.7 -72.935 260.253 -72.935 -12385.4 178.099 260.479 159.987 -13649.4 GPRESSURE: 2596900 539.918 -215.893 342.86 15.2887 210.336 -124.765 117.824 43.1428 -1551.62 PRESSAVG: 2596900 583.072 24.3979 -60.5934 24.3979 472.625 31.5869 -54.4547 8.91992 -1068.07 GPRESSAVG: 2596900 588.276 20.3218 -70.0092 27.7712 461.094 18.5713 -59.0528 5.38946 -1062.5 ENERGY: 2596900 6419.9056 12208.5973 4969.6422 233.9608 -113353.7218 1075.0483 2.5392 0.0000 35482.1784 -52961.8500 310.8728 -88444.0284 -52776.6489 309.2486 -12564.8481 -267.1212 456397.5302 -4.1232 -4.3784 SMD 2597000 -18.3851 -4.98111 -20.6449 0 -0 18.3921 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2597000 -11617.3 104.039 162.907 104.039 -12157.7 352.808 164.034 341.013 -12901.3 GPRESSURE: 2597000 430.731 20.0257 392.996 -49.4124 343.293 147.111 64.2821 177.464 -965.687 PRESSAVG: 2597000 583.994 -63.7878 -4.70647 -63.7878 507.497 42.4097 -4.23137 27.6891 -1050.85 GPRESSAVG: 2597000 582.333 -55.7913 7.97274 -70.8802 503.811 47.7609 -3.94657 23.5488 -1054.04 TIMING: 2597000 CPU: 30681.4, 0.0228745/step Wall: 30681.4, 0.0228745/step, 29.6224 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2597000 6386.7309 12294.9283 5013.2912 251.1524 -113222.1960 1010.7667 2.0691 0.0000 35350.6823 -52912.5750 309.7207 -88263.2573 -52724.2239 309.9770 -12225.4362 -63.8880 456504.3172 13.5458 10.7028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2597000 WRITING COORDINATES TO DCD FILE AT STEP 2597000 WRITING COORDINATES TO RESTART FILE AT STEP 2597000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2597000 FINISHED WRITING RESTART VELOCITIES SMD 2597100 -18.2332 -4.5915 -20.6417 0 -0 16.9035 PRESSURE: 2597100 -10948.4 -149.062 -77.7398 -149.062 -11888.4 69.1996 -76.2592 64.4971 -13327.4 GPRESSURE: 2597100 866.909 -14.2916 52.0344 -132.39 460.025 185.898 -32.6871 -53.0118 -1210.59 PRESSAVG: 2597100 549.124 -53.4862 7.46902 -53.4862 587.606 159.747 7.81321 150.737 -1143.9 GPRESSAVG: 2597100 557.262 -61.9936 17.5485 -45.8176 584.744 162.865 2.06971 140.084 -1144.5 ENERGY: 2597100 6410.6792 12424.0831 4969.2429 238.1066 -113371.1659 1188.1712 1.7808 0.0000 35247.5786 -52891.5235 308.8174 -88139.1021 -52706.9776 309.8774 -12054.7323 38.7805 456505.5229 -2.3914 -0.8301 SMD 2597200 -18.4133 -5.01653 -20.5006 0 0 -32.4426 PRESSURE: 2597200 -11088.2 -261.496 -37.895 -261.496 -11544.8 206.663 -36.5411 184.179 -12789.8 GPRESSURE: 2597200 678.784 -77.7595 -51.242 -290.427 569.701 68.2016 -103.41 -99.3896 -987.811 PRESSAVG: 2597200 576.903 -37.7572 -111.395 -37.7572 556.374 47.243 -109.471 34.6738 -1200.3 GPRESSAVG: 2597200 572.747 -34.382 -131.117 -44.7886 564.806 36.2606 -101.24 45.4037 -1197.96 ENERGY: 2597200 6406.3866 12228.4678 5014.7380 241.9244 -113254.1172 1301.3735 3.9233 0.0000 35147.1952 -52910.1084 307.9379 -88057.3035 -52721.9416 310.2808 -11807.6003 86.8913 456846.8105 -22.3398 -20.1353 SMD 2597300 -18.7222 -5.02653 -20.8222 0 -0 78.9437 PRESSURE: 2597300 -11924 -276.921 242.211 -276.921 -11219.5 699.852 236.623 679.45 -13200.2 GPRESSURE: 2597300 390.389 -142.641 237.414 -143.264 765.01 554.676 205.466 333.62 -1177.5 PRESSAVG: 2597300 593.7 -111.891 -50.7517 -111.891 568.593 123.59 -53.5602 100.942 -1127.98 GPRESSAVG: 2597300 594.612 -111.252 -50.2963 -106.419 579.333 129.302 -52.883 104.08 -1126.69 ENERGY: 2597300 6420.6895 12264.3988 4994.0359 240.0326 -113703.6941 1433.5546 3.9417 0.0000 35320.8436 -53026.1974 309.4593 -88347.0410 -52842.4179 310.0078 -12114.5539 -7.3658 456343.5207 11.4375 15.7507 SMD 2597400 -18.8369 -5.06625 -20.9579 0 -0 125.71 PRESSURE: 2597400 -12256.7 -251.29 85.7111 -251.29 -11836.6 -4.59501 82.8196 -31.2508 -13195.5 GPRESSURE: 2597400 292.317 -198.551 26.206 8.21205 609.284 27.1044 38.6975 -41.5234 -1031.5 PRESSAVG: 2597400 615.382 -69.6338 -33.2226 -69.6338 496.621 36.1362 -42.5983 14.2669 -1143.62 GPRESSAVG: 2597400 617.027 -65.7862 -23.1941 -84.8304 493.554 38.1837 -36.7028 12.437 -1144.1 ENERGY: 2597400 6374.0903 12329.0409 4994.0890 250.8115 -113535.4704 1324.3292 3.8725 0.0000 35130.5125 -53128.7245 307.7917 -88259.2369 -52937.3952 308.5844 -12429.6170 -43.2987 456854.5314 -10.5379 -11.1715 SMD 2597500 -18.5642 -4.9295 -20.5409 0 0 -19.4915 PRESSURE: 2597500 -11852.6 -446.172 114.279 -446.172 -12372.7 103.833 111.443 82.5804 -14010.2 GPRESSURE: 2597500 416.42 -228.246 6.43712 -304.803 290.54 160.539 6.63263 105.181 -1752.06 PRESSAVG: 2597500 566.555 4.32738 -0.513233 4.32738 611.566 46.2356 -8.78683 25.1337 -1035.1 GPRESSAVG: 2597500 564.33 -1.51613 -15.8377 19.506 602.985 46.1389 -10.852 35.9832 -1033.65 ENERGY: 2597500 6508.2841 12149.5746 4997.0662 245.8658 -113841.2341 1459.4558 2.1558 0.0000 35383.7072 -53095.1246 310.0100 -88478.8318 -52906.4496 308.8088 -12745.1640 -348.3658 456825.1681 47.6750 44.5539 SMD 2597600 -18.2379 -4.59195 -20.4298 0 0 -58.4322 PRESSURE: 2597600 -11693.2 -206.85 135.955 -206.85 -11726.8 370.697 134.064 351.192 -12919.2 GPRESSURE: 2597600 677.049 -37.8392 -7.27475 -158.4 707.82 352.845 144.292 67.5614 -873.819 PRESSAVG: 2597600 568.292 -110.524 -58.5331 -110.524 589.513 133.609 -58.9541 114.213 -1286.59 GPRESSAVG: 2597600 563.886 -108.163 -50.0504 -109.601 600.156 134.994 -55.8464 115.199 -1286.67 ENERGY: 2597600 6454.3345 12277.3127 5030.1799 245.2497 -113965.1835 1553.4313 1.3385 0.0000 35296.6483 -53106.6885 309.2473 -88403.3368 -52927.0082 309.5141 -12113.0901 170.3497 456261.3266 -42.9293 -40.8757 SMD 2597700 -18.1399 -4.7921 -20.6515 0 -0 18.2551 PRESSURE: 2597700 -11595.7 -284.286 -85.1621 -284.286 -11408.9 224.87 -89.3207 201.838 -13105.1 GPRESSURE: 2597700 433.683 -241.16 -97.5965 -262.699 677.043 204.172 -21.2212 145.542 -998.835 PRESSAVG: 2597700 592.12 -78.1426 -50.1601 -78.1426 451.922 120.548 -52.2769 97.9341 -1146.99 GPRESSAVG: 2597700 592.92 -85.2579 -41.9888 -71.8444 446.631 117.877 -61.6646 84.9709 -1150.46 ENERGY: 2597700 6465.1276 12277.9008 5008.5397 252.1739 -113991.1649 1673.9642 1.1423 0.0000 35227.3001 -53085.0162 308.6397 -88312.3163 -52897.6515 309.8350 -12036.5645 37.2972 455965.5758 -34.3166 -36.9698 SMD 2597800 -18.1668 -5.54269 -20.754 0 -0 53.4869 PRESSURE: 2597800 -11689.6 225.066 -33.7081 225.066 -11817 287.509 -33.9184 265.021 -12952.2 GPRESSURE: 2597800 503.619 202.427 -63.6727 172.595 194.838 54.0191 -105.039 141.113 -815.397 PRESSAVG: 2597800 692.964 -53.0653 20.5506 -53.0653 444.45 147.546 16.9087 125.632 -1075.93 GPRESSAVG: 2597800 696.814 -41.4085 15.6675 -59.182 440.909 142.434 22.8395 140.367 -1072.79 ENERGY: 2597800 6361.7793 12239.4781 4980.5195 243.9433 -113564.6352 1414.2367 1.7571 0.0000 35183.3912 -53139.5300 308.2550 -88322.9212 -52958.0931 308.9628 -12152.9552 -38.9804 456123.2990 20.4941 21.6435 SMD 2597900 -18.6153 -6.4695 -20.7015 0 -0 34.8959 PRESSURE: 2597900 -11498.2 -123.264 -226.256 -123.264 -12232.6 297.014 -226.193 281.241 -12606.4 GPRESSURE: 2597900 737.337 -65.5468 -96.7182 -260.479 411.418 157.823 -64.414 89.5103 -570.533 PRESSAVG: 2597900 626.249 31.5551 57.342 31.5551 513.682 148.204 59.2204 132.424 -1156.01 GPRESSAVG: 2597900 630.497 31.9826 44.1879 29.8877 522.497 154.019 59.7462 127.043 -1164.91 ENERGY: 2597900 6517.3401 12244.5291 4987.6029 245.4827 -113555.5046 1320.7972 1.8253 0.0000 35158.6858 -53079.2414 308.0385 -88237.9272 -52897.6900 309.0322 -12112.4061 192.7406 454757.9942 -5.3596 -3.9705 SMD 2598000 -19.4779 -6.43883 -20.6544 0 -0 18.2034 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2598000 -11783.2 -99.2718 3.51075 -99.2718 -12223.1 246.113 5.29847 235.258 -13819.1 GPRESSURE: 2598000 470.258 -102.298 -64.6201 96.8785 247.606 382.226 -71.8459 179.059 -1625.23 PRESSAVG: 2598000 626.323 23.7085 53.0712 23.7085 577.723 125.747 54.3596 112.133 -1114.42 GPRESSAVG: 2598000 622.77 18.6372 66.6492 22.418 579.94 129.496 47.8233 94.6479 -1101.67 TIMING: 2598000 CPU: 30704.3, 0.0228654/step Wall: 30704.3, 0.0228654/step, 29.6043 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2598000 6362.4763 12247.2874 4983.6275 237.0233 -113462.5656 1167.5742 0.8901 0.0000 35372.4749 -53091.2119 309.9116 -88463.6867 -52892.3758 309.4647 -12608.4532 -302.4547 455950.7212 29.8759 33.6804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2598000 WRITING COORDINATES TO DCD FILE AT STEP 2598000 WRITING COORDINATES TO RESTART FILE AT STEP 2598000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2598000 FINISHED WRITING RESTART VELOCITIES SMD 2598100 -18.9907 -6.5302 -20.1783 0 0 -147.549 PRESSURE: 2598100 -11907.5 -163.673 453.628 -163.673 -11496.8 249.254 456.805 231.372 -13463.9 GPRESSURE: 2598100 766.671 -121.397 451.21 -144.936 662.384 249.317 265.51 129.685 -1255.9 PRESSAVG: 2598100 647.68 70.8204 156.603 70.8204 601.845 9.98554 166.691 -9.4904 -1349.91 GPRESSAVG: 2598100 644.777 76.2942 145.658 70.9154 584.066 7.77733 168.872 -1.02176 -1353.95 ENERGY: 2598100 6390.3512 12323.1933 4941.4332 241.2505 -113222.1956 1156.3760 1.4264 0.0000 35106.6604 -53061.5048 307.5827 -88168.1652 -52873.0743 308.9362 -12289.3924 57.7192 456226.7142 -33.4613 -41.7037 SMD 2598200 -18.9142 -6.1232 -20.287 0 0 -110.132 PRESSURE: 2598200 -12241.5 212.594 362.001 212.594 -11461.5 -136.043 364.335 -157.022 -13163.5 GPRESSURE: 2598200 400.789 204.134 218.563 144.937 756.409 -27.9577 337.077 -75.4951 -1096.45 PRESSAVG: 2598200 474.727 40.5302 129.31 40.5302 686.88 65.6237 132.393 46.5201 -1180.01 GPRESSAVG: 2598200 483.139 37.9567 126.288 31.1806 686.023 63.315 131.955 50.0037 -1175.36 ENERGY: 2598200 6452.2406 12399.3641 4937.7476 266.6547 -113482.6030 1220.3420 1.3172 0.0000 35192.0234 -53012.9134 308.3306 -88204.9368 -52828.7939 309.5216 -12288.8457 20.2502 455965.3568 -6.1340 -2.0660 SMD 2598300 -18.8515 -5.67338 -20.5407 0 0 -22.3291 PRESSURE: 2598300 -11805.8 -178.647 70.6777 -178.647 -11621.5 -46.8332 70.0922 -64.8629 -13660.7 GPRESSURE: 2598300 163.617 -298.929 5.14429 -137.152 366.021 35.6302 193.052 -33.778 -1573.96 PRESSAVG: 2598300 434.623 -36.6972 76.8633 -36.6972 742.482 91.6953 75.7801 71.2002 -1203.54 GPRESSAVG: 2598300 421.402 -35.4593 82.4773 -35.6065 748.368 88.5929 68.5733 59.5329 -1206.99 ENERGY: 2598300 6457.5318 12223.4525 4972.6080 253.0397 -112884.3055 878.0435 1.5150 0.0000 35073.2602 -53024.8549 307.2901 -88098.1150 -52835.4218 309.4169 -12362.6318 -348.1084 457369.0626 -8.8117 -12.4056 SMD 2598400 -18.8368 -5.10375 -20.448 0 0 -54.875 PRESSURE: 2598400 -11215.9 1.79341 131.723 1.79341 -11123 312.731 154.845 280.373 -12914.7 GPRESSURE: 2598400 750.109 -194.482 167.988 -193.762 955.964 128.547 289.17 43.7099 -802.324 PRESSAVG: 2598400 448.226 -91.7106 207.605 -91.7106 757.073 90.029 214.009 67.2144 -1220.33 GPRESSAVG: 2598400 443.708 -100.413 222.027 -84.4387 753.146 100.222 209.545 72.0283 -1216.83 ENERGY: 2598400 6374.3927 12295.0295 4980.9308 244.6415 -113548.6321 1307.3819 1.1898 0.0000 35292.7946 -53052.2713 309.2135 -88345.0660 -52865.0534 308.6620 -11751.1877 301.2495 455840.5876 -5.0090 -6.6584 SMD 2598500 -18.6206 -5.00862 -20.7568 0 -0 52.0555 PRESSURE: 2598500 -11521.7 48.0649 230.23 48.0649 -11549.8 -126.703 236.673 -133.894 -12734.3 GPRESSURE: 2598500 658.457 51.7893 109.442 -41.0507 842.41 -240.209 245.108 -141.921 -602.184 PRESSAVG: 2598500 433.218 -49.808 30.3021 -49.808 638.06 132.132 35.8982 119.597 -1129.73 GPRESSAVG: 2598500 442.751 -47.1128 24.2944 -54.6606 638.857 126.197 51.5393 116.465 -1127.45 ENERGY: 2598500 6509.6259 12262.7213 4978.3408 228.8345 -113484.1672 1286.2320 0.6037 0.0000 35220.8553 -52996.9537 308.5832 -88217.8090 -52821.3198 309.8277 -11935.2589 299.5610 455542.9031 -19.4846 -15.2806 SMD 2598600 -18.5956 -4.95993 -20.7584 0 -0 52.265 PRESSURE: 2598600 -12331 51.7474 136.607 51.7474 -12268.4 -186.362 143.141 -185.23 -13473.9 GPRESSURE: 2598600 -21.9172 -3.75905 -1.20712 56.5007 251.498 -217.516 30.9188 -61.6607 -1266.38 PRESSAVG: 2598600 478.711 41.4328 22.8317 41.4328 537.249 57.7565 35.4833 47.733 -924.451 GPRESSAVG: 2598600 483.875 38.8637 22.5101 46.6293 536.29 55.5841 27.0022 50.3777 -930.834 ENERGY: 2598600 6469.0360 12143.3101 4970.1690 249.1140 -113267.9916 1069.7383 0.8950 0.0000 35370.0370 -52995.6923 309.8903 -88365.7293 -52814.1570 310.2587 -12691.1094 -345.6005 457345.6070 30.5029 29.7771 SMD 2598700 -18.5715 -5.03602 -20.6287 0 -0 6.83446 PRESSURE: 2598700 -11806 -113.565 68.6465 -113.565 -12091.1 269.568 71.7046 273.785 -13074.4 GPRESSURE: 2598700 606.616 49.5253 64.4447 58.8541 499.075 258.944 97.2511 34.0097 -974.361 PRESSAVG: 2598700 539.806 35.4594 13.4616 35.4594 568.076 122.281 20.7562 125.054 -1181.16 GPRESSAVG: 2598700 537.925 54.3005 18.9126 39.5879 566.373 118.887 23.1441 132.455 -1178.05 ENERGY: 2598700 6521.4433 12268.2125 4961.5054 239.1143 -113295.9095 1254.3584 0.5494 0.0000 35078.5063 -52972.2199 307.3361 -88050.7262 -52795.1444 309.2972 -12323.8182 43.7766 456044.3393 -24.4245 -24.5852 SMD 2598800 -18.8531 -5.60033 -20.4231 0 0 -64.9248 PRESSURE: 2598800 -11716 -22.2456 28.4863 -22.2456 -11815.2 211.619 30.7533 206.347 -12543.4 GPRESSURE: 2598800 510.924 -25.0738 86.5133 -46.6895 420.325 140.93 -139.69 192.042 -789.782 PRESSAVG: 2598800 513.787 36.6698 104.814 36.6698 566.298 11.5356 106.764 12.7508 -1069.07 GPRESSAVG: 2598800 516.196 16.5837 98.7795 39.2503 572.455 12.5905 104.096 -0.00439293 -1081.36 ENERGY: 2598800 6450.2788 12190.9194 4936.5085 264.8966 -113324.5802 1243.0827 0.8690 0.0000 35322.7029 -52915.3223 309.4756 -88238.0251 -52729.5194 309.6313 -12024.8642 47.1559 456721.2120 3.6720 2.4306 SMD 2598900 -18.9923 -5.68109 -20.5547 0 0 -19.56 PRESSURE: 2598900 -11560.3 -211.813 -52.3854 -211.813 -11570.3 -93.5167 -51.3946 -97.487 -12815.6 GPRESSURE: 2598900 525.537 10.6023 41.4807 -165.834 617.194 -115.797 -38.4309 -179.896 -845.376 PRESSAVG: 2598900 410.814 26.5962 110.327 26.5962 530.192 -83.436 113.182 -86.9073 -1021.24 GPRESSAVG: 2598900 398.946 31.104 103 12.795 528.874 -73.5264 115.72 -80.2311 -1012.19 ENERGY: 2598900 6392.7512 12104.7797 5000.4268 243.7593 -113200.0903 1211.7525 1.1361 0.0000 35349.6454 -52895.8391 309.7116 -88245.4845 -52706.3193 309.9103 -11982.0809 99.1185 456466.4430 -26.7455 -28.1226 SMD 2599000 -18.9535 -5.72941 -21.0244 0 -0 143.278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2599000 -12334.8 281.603 9.75207 281.603 -11672.4 -27.6282 6.0426 -40.7892 -13233.2 GPRESSURE: 2599000 27.6948 -13.8069 68.964 121.411 449.367 -46.3987 -49.5155 -129.113 -1362.11 PRESSAVG: 2599000 366.496 17.8095 -40.541 17.8095 793.978 -14.4283 -35.3873 -28.9544 -1109.72 GPRESSAVG: 2599000 378.438 23.076 -27.3287 20.3565 780.486 -17.4831 -38.9462 -25.0892 -1114.83 TIMING: 2599000 CPU: 30727.2, 0.0228953/step Wall: 30727.2, 0.0228953/step, 29.6366 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2599000 6427.4956 12289.8657 4964.5301 244.5556 -113200.1581 1146.1569 1.4998 0.0000 35266.3373 -52859.7171 308.9817 -88126.0545 -52673.2166 309.6860 -12413.4649 -295.0173 456934.5759 16.9183 14.6975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2599000 WRITING COORDINATES TO DCD FILE AT STEP 2599000 WRITING COORDINATES TO RESTART FILE AT STEP 2599000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2599000 FINISHED WRITING RESTART VELOCITIES SMD 2599100 -18.7184 -6.17742 -20.9428 0 -0 114.586 PRESSURE: 2599100 -11704.3 11.3143 49.646 11.3143 -11251.6 34.4597 37.0202 24.9532 -12565.1 GPRESSURE: 2599100 706.924 194.378 92.0592 46.7261 852.195 -208.418 173.121 98.4505 -561.188 PRESSAVG: 2599100 499.655 -35.954 -80.0634 -35.954 762.47 8.8723 -88.0777 -1.32236 -1213.2 GPRESSAVG: 2599100 491.572 -46.0836 -88.1152 -29.1341 774.678 15.4816 -68.2338 -14.9276 -1208.94 ENERGY: 2599100 6393.4412 12201.7593 4921.0622 251.0198 -113362.7148 1435.8167 1.4502 0.0000 35283.8756 -52874.2899 309.1354 -88158.1655 -52689.2078 309.0106 -11840.3442 332.6437 454744.5532 16.3080 19.1017 SMD 2599200 -18.7625 -6.58044 -20.5584 0 0 -19.3148 PRESSURE: 2599200 -11590.5 -195.48 -172.029 -195.48 -11600 -24.2401 -182.889 -46.661 -13560.3 GPRESSURE: 2599200 465.43 81.5668 -281.178 -198.209 609.692 -17.9937 -226.595 -44.4484 -1475.36 PRESSAVG: 2599200 433.874 -40.8066 -57.3749 -40.8066 682.48 -27.695 -68.2915 -41.7823 -1100.67 GPRESSAVG: 2599200 437.614 -31.7798 -48.8197 -50.0128 682.752 -42.1244 -89.746 -24.8337 -1094.49 ENERGY: 2599200 6431.1715 12310.0822 4966.4207 250.2111 -113259.4558 1189.3921 1.8744 0.0000 35184.4908 -52925.8130 308.2646 -88110.3038 -52737.2460 309.4167 -12250.2738 -133.4118 455003.2624 5.2267 8.6239 LDB: ============= START OF LOAD BALANCING ============== 30739.4 LDB: ============== END OF LOAD BALANCING =============== 30739.4 SMD 2599300 -18.8907 -6.40802 -20.7891 0 -0 60.4958 PRESSURE: 2599300 -11469.2 -20.1448 -158.442 -20.1448 -11423.7 -168.677 -168.014 -197.454 -12468.5 GPRESSURE: 2599300 997.208 -17.9186 -57.8795 2.22571 674.02 31.29 -152.761 -247.349 -399.714 PRESSAVG: 2599300 537.465 36.0097 -5.95839 36.0097 610.67 -70.7757 -16.0703 -96.3073 -1165.58 GPRESSAVG: 2599300 532.221 33.4821 -14.4188 43.15 620.634 -66.2015 -2.86536 -103.549 -1169.57 ENERGY: 2599300 6327.9005 12168.8058 4987.3508 264.7765 -113219.5982 1402.1804 1.9634 0.0000 35242.1603 -52824.4605 308.7699 -88066.6208 -52644.5389 309.8163 -11787.1310 423.8377 454657.0524 -5.8161 -5.5718 LDB: ============= START OF LOAD BALANCING ============== 30741.7 LDB: TIME 30741.7 LOAD: AVG 1.515 MAX 1.56146 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23298 LDB: TIME 30741.7 LOAD: AVG 1.515 MAX 1.56146 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23298 LDB: ============== END OF LOAD BALANCING =============== 30741.7 SMD 2599400 -18.5712 -5.96201 -21.0884 0 -0 164.113 PRESSURE: 2599400 -11796.2 -291.662 -412.7 -291.662 -11825.4 -50.4273 -418.214 -72.1342 -13097.5 GPRESSURE: 2599400 501.171 -330.468 -523.376 -358.27 504.539 -239.728 -443.193 59.6215 -1139.93 PRESSAVG: 2599400 572.575 17.4057 -57.2193 17.4057 579.072 5.34101 -65.2001 -17.1751 -1107.86 GPRESSAVG: 2599400 575.132 18.5259 -49.7216 11.2317 569.446 9.55787 -69.3678 -22.3932 -1099.8 ENERGY: 2599400 6492.4290 12147.5189 4965.2296 242.6430 -112808.8087 1020.4819 1.7661 0.0000 35070.5111 -52868.2291 307.2660 -87938.7402 -52688.3603 309.5506 -12239.7176 -44.7394 455394.1187 14.5960 14.9259 SMD 2599500 -18.2738 -5.50857 -20.7884 0 -0 59.5457 PRESSURE: 2599500 -11393.8 232.212 118.673 232.212 -11143.5 -67.0848 103.566 -77.3117 -13572.7 GPRESSURE: 2599500 976.507 164.257 58.698 164.777 1101.51 -163.291 32.6752 -143.245 -1361.51 PRESSAVG: 2599500 452.137 -69.053 22.847 -69.053 640.402 -84.0855 14.1413 -97.3334 -1181.47 GPRESSAVG: 2599500 457.478 -64.7102 4.18528 -69.0568 641.323 -85.623 9.73267 -104.174 -1191.25 ENERGY: 2599500 6351.1480 12197.9206 5023.7865 241.2668 -113093.8085 1023.5977 1.7306 0.0000 35467.0574 -52787.3009 310.7403 -88254.3582 -52600.2182 309.5406 -12036.6764 238.8374 455442.6411 -29.6432 -30.8154 SMD 2599600 -18.6631 -5.66843 -20.4851 0 0 -46.1835 PRESSURE: 2599600 -12431.8 237.575 225.456 237.575 -11800.3 -102.198 215.664 -123.9 -13325.5 GPRESSURE: 2599600 339.394 217.102 -45.2047 -65.651 563.175 -86.3799 128.012 -102.859 -1054.27 PRESSAVG: 2599600 503.583 8.80304 98.1816 8.80304 649.517 -128.346 84.15 -148.352 -1118.53 GPRESSAVG: 2599600 504.946 -2.85912 109.915 10.6887 645.047 -139.483 75.3478 -128.569 -1122.26 ENERGY: 2599600 6436.7922 12289.3525 5038.4853 247.4340 -113098.7473 985.9733 1.6591 0.0000 35249.2101 -52849.8407 308.8317 -88099.0508 -52665.9443 309.6897 -12519.2001 -50.5672 455247.2906 11.5231 9.2453 SMD 2599700 -18.4446 -5.51163 -20.6617 0 -0 14.8354 PRESSURE: 2599700 -11998.1 148.058 111.386 148.058 -11836.4 -29.375 101.947 -55.4849 -13793.2 GPRESSURE: 2599700 473.081 -102.762 61.8255 -31.3175 396.508 -10.6821 -134.812 -286.815 -1383.51 PRESSAVG: 2599700 551.459 -2.76609 -11.2107 -2.76609 580.064 -86.8475 -20.6368 -106.982 -1126.94 GPRESSAVG: 2599700 546.681 -2.13597 -16.3115 1.31582 575.607 -68.678 -12.2904 -107.644 -1131.33 ENERGY: 2599700 6436.8679 12257.5515 4984.2451 265.5076 -112958.6525 982.4676 2.3908 0.0000 35155.9049 -52873.7170 308.0142 -88029.6219 -52687.9032 310.1271 -12542.5575 -171.3063 455999.8725 1.5290 -3.0153 SMD 2599800 -18.5263 -5.82198 -20.9653 0 -0 119.948 PRESSURE: 2599800 -11209.4 397.314 409.657 397.314 -11034.1 -24.5476 396.83 -51.575 -13133.9 GPRESSURE: 2599800 809.964 255.918 227.278 91.3111 967.146 -159.026 198.567 -172.728 -764.649 PRESSAVG: 2599800 602.203 -64.2557 20.5825 -64.2557 648.295 -206.223 11.3361 -231.145 -1201.32 GPRESSAVG: 2599800 596.79 -61.641 29.5383 -60.1792 645.906 -210.106 14.4962 -241.473 -1197.84 ENERGY: 2599800 6321.2042 12146.2493 4947.3611 240.9334 -113264.2201 1332.4131 3.9734 0.0000 35305.0281 -52967.0574 309.3207 -88272.0855 -52780.0296 308.8460 -11792.4637 337.4872 455935.7265 16.3933 14.9504 SMD 2599900 -18.2644 -6.11732 -20.9289 0 -0 106.953 PRESSURE: 2599900 -11591.3 -90.4803 234.473 -90.4803 -11589.1 65.7041 228.144 38.4334 -13399.8 GPRESSURE: 2599900 456.374 39.7129 182.163 89.411 341.563 97.2334 126.635 51.4616 -1288.54 PRESSAVG: 2599900 556.052 -31.2372 149.459 -31.2372 568.943 -13.5473 138.359 -38.9448 -1066.38 GPRESSAVG: 2599900 556.754 -19.9223 137.922 -45.2545 577.38 -21.8158 145.535 -37.4831 -1066.51 ENERGY: 2599900 6327.1807 12084.7103 4943.6291 263.5953 -112994.8889 1040.2977 5.1785 0.0000 35352.6144 -52977.6828 309.7376 -88330.2973 -52789.9599 309.2303 -12193.3987 -163.5353 456319.9464 19.5378 22.5418 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2600000 -18.4871 -5.97295 -20.6385 0 -0 5.71839 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2600000 -11636 -246.665 181.499 -246.665 -11304.9 -8.09513 175.722 -41.9177 -13394 GPRESSURE: 2600000 487.548 -37.3546 26.1524 -58.5196 842.378 88.2254 140.372 -146.999 -1188.29 PRESSAVG: 2600000 467.402 -85.0292 105.051 -85.0292 627.014 -83.5403 98.543 -113.722 -1135.34 GPRESSAVG: 2600000 473.379 -87.4697 113.696 -65.9014 629.407 -80.4786 87.1251 -118.341 -1135.96 TIMING: 2600000 CPU: 30750.2, 0.0230002/step Wall: 30750.2, 0.0230002/step, 29.766 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600000 6316.1025 12256.8778 5002.2997 240.3340 -113168.7067 1220.3450 4.3367 0.0000 35153.3479 -52975.0631 307.9918 -88128.4111 -52789.7404 308.7705 -12111.6546 47.2118 455403.9677 -13.6418 -11.0567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600000 WRITING COORDINATES TO DCD FILE AT STEP 2600000 WRITING COORDINATES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART VELOCITIES SMD 2600100 -18.4001 -5.78106 -20.666 0 -0 14.9525 PRESSURE: 2600100 -11373.7 -49.4509 181.141 -49.4509 -10962.7 -77.4296 186.254 -105.472 -12652.6 GPRESSURE: 2600100 996.215 -114.461 -25.0088 -155.072 1173.24 -29.5415 24.1752 -124.768 -772.292 PRESSAVG: 2600100 581.131 2.46125 0.00574149 2.46125 760.335 -113.297 -0.31815 -140.492 -1285.21 GPRESSAVG: 2600100 584.874 -4.11036 11.9748 -0.664293 758.286 -115.285 0.821838 -133.549 -1289.29 ENERGY: 2600100 6386.6298 12271.4274 5003.1857 248.0050 -113372.6182 1349.8141 4.1486 0.0000 35198.6953 -52910.7123 308.3891 -88109.4076 -52727.4384 309.4165 -11662.9773 465.7199 454903.4920 18.7534 17.9574 SMD 2600200 -18.7321 -5.68886 -20.9332 0 -0 107.422 PRESSURE: 2600200 -11659.8 239.456 349.271 239.456 -11429.9 -69.524 358.575 -100.079 -13635.8 GPRESSURE: 2600200 437.378 119.08 73.998 193.389 647.824 -141.156 154.034 -91.6367 -1377.93 PRESSAVG: 2600200 585.183 -3.04646 78.0587 -3.04646 694.091 -26.501 83.4909 -54.0714 -1277.33 GPRESSAVG: 2600200 575.828 -13.0465 74.8546 -17.7855 698.82 -29.6007 81.4227 -52.6208 -1269.37 ENERGY: 2600200 6360.0767 12158.7606 4952.4253 247.8093 -113331.2984 1285.9862 4.0615 0.0000 35364.5485 -52957.6302 309.8422 -88322.1787 -52774.2249 309.6530 -12241.8331 -97.5764 455630.1483 0.6497 1.7577 SMD 2600300 -18.911 -5.56596 -20.9895 0 -0 126.636 PRESSURE: 2600300 -12167 3.92353 -209.957 3.92353 -11346.4 232.743 -202.843 197.609 -13358.5 GPRESSURE: 2600300 487.506 -14.0167 -141.353 86.6474 668.879 -0.428356 -114.395 -122.94 -1200.84 PRESSAVG: 2600300 710.916 77.5165 -1.19907 77.5165 645.52 -51.6104 8.8548 -83.9342 -1280.2 GPRESSAVG: 2600300 715.19 86.5494 -11.2905 89.9682 640.492 -50.862 9.84996 -91.9973 -1278.16 ENERGY: 2600300 6399.8466 12062.8946 5012.1365 250.1095 -113202.0938 1098.6796 3.4611 0.0000 35461.3326 -52913.6331 310.6901 -88374.9657 -52733.6342 309.8454 -12290.6325 -14.8176 456013.3826 25.4130 25.8412 SMD 2600400 -18.8949 -5.54971 -20.697 0 -0 24.6558 PRESSURE: 2600400 -11634.8 -29.5515 -94.7133 -29.5515 -10811.3 -102.34 -92.2178 -137.645 -13389 GPRESSURE: 2600400 690.813 -51.9886 -41.523 43.7552 1033.77 -45.9341 -87.4493 -202.666 -1313.46 PRESSAVG: 2600400 611.579 -19.3852 -22.7294 -19.3852 653.287 9.50056 -19.5281 -26.8704 -1355.96 GPRESSAVG: 2600400 607.068 -13.7985 -19.9564 -24.1536 662.661 -3.71595 -1.70834 -26.6194 -1349.93 ENERGY: 2600400 6392.2620 12342.5291 4983.9540 253.7949 -113325.1049 1206.3686 3.1685 0.0000 35285.8049 -52857.2229 309.1523 -88143.0278 -52671.1320 309.3733 -11945.0722 137.0393 455327.8533 -30.3659 -26.7328 SMD 2600500 -18.8956 -5.41743 -20.6274 0 -0 0.139851 PRESSURE: 2600500 -11393.6 44.7052 67.1504 44.7052 -11971.8 -280.704 77.6617 -313.826 -13986.4 GPRESSURE: 2600500 536.09 27.1516 23.1926 -55.1076 154.554 -229.58 18.7443 -209.192 -1400.44 PRESSAVG: 2600500 728.117 -24.547 -46.6033 -24.547 754.51 62.5915 -43.582 29.071 -1457.46 GPRESSAVG: 2600500 734.814 -35.4949 -45.2567 -16.2154 755.29 75.0117 -68.004 32.4214 -1460.52 ENERGY: 2600500 6466.2962 12234.3997 5008.9668 225.0644 -113307.8499 1170.2674 2.6854 0.0000 35317.4044 -52882.7658 309.4291 -88200.1701 -52701.9877 310.2097 -12450.5992 -236.5971 455071.2028 8.3896 9.8631 SMD 2600600 -18.8412 -5.28552 -21.1807 0 -0 192.015 PRESSURE: 2600600 -11443.5 -103.458 215.097 -103.458 -11850.4 288.461 212.304 256.068 -13987.8 GPRESSURE: 2600600 863.726 126.957 64.2085 -69.0938 413.893 84.8845 104.023 102.839 -1476.84 PRESSAVG: 2600600 701.779 -33.3662 37.3209 -33.3662 612.227 78.2041 45.3487 44.1467 -1353.48 GPRESSAVG: 2600600 696.456 -28.1799 41.1046 -46.6138 612.085 79.7834 44.4968 41.4112 -1352.89 ENERGY: 2600600 6407.4582 12230.3840 5088.9277 256.1907 -113269.4475 1228.0653 3.1369 0.0000 35165.3351 -52889.9497 308.0968 -88055.2848 -52708.5590 309.6618 -12427.2301 -66.4074 456495.0119 -13.1566 -14.7820 SMD 2600700 -19.1218 -6.00665 -21.1947 0 -0 196.521 PRESSURE: 2600700 -11819.3 -138.657 59.4619 -138.657 -11924.4 114.762 48.9654 87.1459 -13129.3 GPRESSURE: 2600700 517.113 -45.1368 94.1619 77.0433 534.998 121.501 5.76601 -107.021 -1012.54 PRESSAVG: 2600700 716.074 22.2394 56.3213 22.2394 665.886 -0.0159415 50.3064 -29.3843 -1267.71 GPRESSAVG: 2600700 723.355 25.3967 51.4485 23.2539 661.171 -3.8025 57.9601 -23.3495 -1274.22 ENERGY: 2600700 6413.1239 12353.8590 5066.6483 249.9550 -113037.1274 1095.8187 2.6557 0.0000 35062.8747 -52792.1921 307.1991 -87855.0667 -52610.2587 309.2514 -12291.0086 13.1891 457161.3614 38.0827 36.7691 SMD 2600800 -19.1891 -6.08057 -21.0555 0 -0 147.824 PRESSURE: 2600800 -12108.6 -214.789 269.98 -214.789 -11407.9 -22.5452 262.793 -61.4344 -13085.7 GPRESSURE: 2600800 252.254 -161.227 20.884 -103.311 730.481 83.8977 5.02394 -57.2258 -933.984 PRESSAVG: 2600800 466.682 8.83529 -3.45067 8.83529 663.913 -27.6047 -9.51674 -60.4193 -1244.17 GPRESSAVG: 2600800 464.619 14.2457 -2.46822 8.25573 662.93 -22.0868 -11.5849 -73.1239 -1252.23 ENERGY: 2600800 6375.7536 12271.5455 5028.3271 244.6759 -113032.8511 1084.5286 3.7115 0.0000 35271.7500 -52752.5588 309.0291 -88024.3088 -52571.6897 309.4048 -12200.7123 16.2501 456563.0251 -37.8569 -41.5603 SMD 2600900 -18.9806 -6.05915 -21.0456 0 -0 144.043 PRESSURE: 2600900 -11222.2 49.0579 69.4135 49.0579 -11693.1 -220.455 64.0884 -254.314 -12863.8 GPRESSURE: 2600900 599.267 23.524 -29.5386 200.164 538.962 -64.2853 -68.6438 -168.653 -688.413 PRESSAVG: 2600900 485.716 19.6545 24.0294 19.6545 762.972 -70.0816 15.3716 -110.447 -1243.97 GPRESSAVG: 2600900 487.112 22.7416 22.1032 14.1113 754.433 -68.1147 24.6854 -104.994 -1239.85 ENERGY: 2600900 6367.5159 12207.3494 5005.6841 248.5342 -112977.4089 1023.1359 3.8097 0.0000 35298.0873 -52823.2923 309.2599 -88121.3796 -52649.0543 309.6479 -11926.3878 149.9385 456714.4770 1.5742 0.5649 SMD 2601000 -18.8862 -6.12692 -21.2844 0 -0 226.65 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2601000 -11321.8 -377.636 93.4235 -377.636 -11295.2 -104.565 87.3873 -135.933 -13214.7 GPRESSURE: 2601000 538.993 -247.531 -32.3093 -351.582 580.235 -234.915 -57.7833 -138.191 -887.536 PRESSAVG: 2601000 550.862 -37.8079 -51.9378 -37.8079 723.257 -66.3312 -54.543 -98.7427 -1206.44 GPRESSAVG: 2601000 544.005 -38.2667 -56.877 -34.538 719.788 -61.4977 -60.8917 -89.9866 -1205.32 TIMING: 2601000 CPU: 30773.2, 0.0229821/step Wall: 30773.2, 0.0229821/step, 29.7363 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2601000 6430.8996 12212.8939 5003.5800 248.5307 -113147.9382 1176.8471 2.9926 0.0000 35262.7947 -52809.3997 308.9507 -88072.1944 -52624.2297 309.9402 -11943.8891 77.2304 456086.9709 22.5588 19.4926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2601000 WRITING COORDINATES TO DCD FILE AT STEP 2601000 WRITING COORDINATES TO RESTART FILE AT STEP 2601000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2601000 FINISHED WRITING RESTART VELOCITIES SMD 2601100 -19.4501 -6.29295 -21.5019 0 -0 301.858 PRESSURE: 2601100 -11665.3 -136.499 22.0849 -136.499 -11003.9 178.461 25.5191 146.041 -13449.3 GPRESSURE: 2601100 533.955 -182.885 27.1559 -23.5176 716.493 140.74 -168.615 142.15 -1178.04 PRESSAVG: 2601100 573.607 -3.2563 47.76 -3.2563 755.704 58.8859 46.6572 29.0399 -1330.28 GPRESSAVG: 2601100 576.805 -10.2136 51.6457 -1.52092 758.109 55.2822 45.61 31.9549 -1327.58 ENERGY: 2601100 6464.1773 12102.8839 5006.2206 252.1054 -113098.3074 1131.2671 1.9527 0.0000 35289.4705 -52850.2299 309.1844 -88139.7004 -52667.6309 310.3514 -12039.5028 24.1351 456710.2258 -0.3239 2.4455 SMD 2601200 -19.4413 -6.25435 -21.573 0 -0 326.215 PRESSURE: 2601200 -11729.3 -491.067 -53.3794 -491.067 -11024 -32.8932 -46.936 -64.379 -13972.7 GPRESSURE: 2601200 576.488 -294.457 -23.9351 -169.15 710.336 -52.3115 -41.5846 -90.6265 -1543.54 PRESSAVG: 2601200 618.512 -53.6258 -44.4195 -53.6258 798.578 -9.75139 -48.2038 -38.5351 -1396.98 GPRESSAVG: 2601200 629.38 -53.6436 -38.1464 -39.4055 815.942 -12.0229 -38.3437 -46.4464 -1398.34 ENERGY: 2601200 6401.8249 12317.5690 5039.5638 254.8068 -113016.9058 1123.1535 2.1244 0.0000 35009.1594 -52868.7040 306.7285 -87877.8635 -52692.0854 309.7649 -12241.9891 -85.5728 456947.5150 6.7041 15.6601 SMD 2601300 -19.2372 -6.03837 -21.1297 0 -0 171.866 PRESSURE: 2601300 -11824.6 -266.385 245.199 -266.385 -11304.2 342.954 249.8 327.963 -13702.3 GPRESSURE: 2601300 632.533 -147.277 123.9 -96.6735 676.974 355.305 14.9627 339.065 -1359.34 PRESSAVG: 2601300 598.578 -78.6081 58.9582 -78.6081 727.278 -58.5184 59.8716 -83.0707 -1349.79 GPRESSAVG: 2601300 597.458 -84.1924 49.0577 -82.0508 714.486 -64.0711 47.6495 -79.8918 -1348.73 ENERGY: 2601300 6377.1448 12320.9499 4964.8840 262.1517 -113116.1536 1167.0681 2.7817 0.0000 35178.1481 -52843.0255 308.2091 -88021.1735 -52664.9714 309.0542 -12277.0573 -16.6124 456978.2935 -7.9769 -12.2611 SMD 2601400 -19.2588 -5.91456 -20.6997 0 -0 22.1419 PRESSURE: 2601400 -12183 -165.836 48.6505 -165.836 -11603.8 183.89 69.0329 162.562 -13784.5 GPRESSURE: 2601400 233.169 -1.5447 -72.8901 -21.635 431.941 75.1379 110.889 12.2246 -1506.2 PRESSAVG: 2601400 660.871 -112.34 55.7502 -112.34 723.594 -23.7057 64.4644 -44.8105 -1320.5 GPRESSAVG: 2601400 653.817 -109.426 56.4566 -118.411 729.667 -16.4604 74.7281 -57.8482 -1320.47 ENERGY: 2601400 6407.4398 12307.6051 5041.9089 237.1761 -113404.0728 1146.1273 2.1570 0.0000 35434.7248 -52826.9339 310.4570 -88261.6587 -52635.8775 309.9406 -12523.7625 -280.3618 456416.5612 21.3212 21.0060 SMD 2601500 -19.352 -6.2731 -21.1013 0 -0 161.284 PRESSURE: 2601500 -11541.9 -23.6728 -378.985 -23.6728 -11395.4 -175.99 -375.824 -187.375 -13172.3 GPRESSURE: 2601500 927.64 -231.732 -236.464 -15.2172 849.426 -293.08 -187.073 -176.228 -847.967 PRESSAVG: 2601500 557.213 -126.237 68.1224 -126.237 558.008 94.7554 74.5404 80.5254 -1101.72 GPRESSAVG: 2601500 558.661 -126.112 75.9905 -115.404 557.884 94.6987 66.5233 85.1816 -1102.54 ENERGY: 2601500 6286.7130 12298.9157 4992.4540 238.2212 -113118.6912 1270.0729 1.1567 0.0000 35161.8825 -52869.2752 308.0665 -88031.1577 -52680.8860 309.7333 -12036.5141 309.6998 456326.8912 4.5011 4.6676 SMD 2601600 -19.4321 -6.19099 -20.8499 0 -0 73.617 PRESSURE: 2601600 -11571.5 210.868 -383.412 210.868 -11355.3 206.693 -349.28 190.363 -13078.3 GPRESSURE: 2601600 493.749 -40.7987 -285.578 84.6779 711.152 187.819 -179.814 140.345 -985.743 PRESSAVG: 2601600 592.887 -46.5723 -15.0299 -46.5723 613.584 37.7011 9.09049 22.5856 -1264.79 GPRESSAVG: 2601600 588.427 -42.963 -20.9796 -45.4866 610.676 21.8526 31.5576 42.2299 -1276.3 ENERGY: 2601600 6318.6782 12241.4874 5019.3997 261.2378 -113222.5900 1167.1261 1.6078 0.0000 35380.4602 -52832.5927 309.9816 -88213.0530 -52639.4080 309.8900 -12001.6705 73.0525 456883.5126 -19.4395 -25.7318 SMD 2601700 -19.3165 -6.3881 -20.9003 0 -0 90.7864 PRESSURE: 2601700 -11673.8 224.947 247.382 224.947 -10882.5 316.46 265.264 326.731 -12912.3 GPRESSURE: 2601700 656.723 141.237 195.839 273.305 945.006 223.46 198.864 249.099 -882.681 PRESSAVG: 2601700 646.706 27.1738 64.4831 27.1738 542.283 97.2053 89.3241 96.1024 -1265.66 GPRESSAVG: 2601700 645.688 36.8757 64.4885 11.9076 540.229 114.867 80.6198 80.5229 -1259.84 ENERGY: 2601700 6361.5119 12346.7351 5005.7450 237.6591 -113331.9310 1363.5621 1.7474 0.0000 35237.4847 -52777.4857 308.7289 -88014.9703 -52595.9922 309.9240 -11822.8827 239.6824 457725.5216 -25.5572 -24.6425 SMD 2601800 -19.3549 -6.3185 -20.6989 0 -0 20.476 PRESSURE: 2601800 -11429.5 -177.512 78.6318 -177.512 -11555.5 241.526 92.1935 247.682 -13443.5 GPRESSURE: 2601800 764.146 -152.79 105.115 -30.3428 621.204 84.4179 70.7878 33.2463 -1208.48 PRESSAVG: 2601800 686.978 -11.8042 4.32462 -11.8042 544.987 117.823 21.0845 125.889 -1229.34 GPRESSAVG: 2601800 694.867 -25.659 9.57208 -1.23461 547.565 112.767 9.88606 123.691 -1223.56 ENERGY: 2601800 6316.3854 12232.4312 5012.6912 242.8876 -113523.0287 1404.8408 1.1099 0.0000 35392.0221 -52920.6605 310.0829 -88312.6826 -52737.4506 309.2910 -12142.8590 58.9576 458117.0472 0.8750 6.2914 SMD 2601900 -19.1566 -6.26769 -20.762 0 -0 42.0517 PRESSURE: 2601900 -12209.7 109.566 298.245 109.566 -11875.4 -78.8883 308.429 -68.9594 -13815 GPRESSURE: 2601900 -50.6208 113.824 414.915 209.677 186.936 -92.8447 47.5413 -99.677 -1689.6 PRESSAVG: 2601900 653.905 11.5732 11.9674 11.5732 680.862 83.5343 23.8591 91.1408 -1343.4 GPRESSAVG: 2601900 652.481 8.20001 14.4128 10.5763 678.805 84.4521 28.3362 90.763 -1342.08 ENERGY: 2601900 6294.1979 12263.7359 5001.0072 253.0511 -113166.4980 1144.7323 1.0127 0.0000 35274.5452 -52934.2157 309.0536 -88208.7609 -52748.8654 310.3487 -12633.3689 -517.7617 458050.3703 -2.8770 -3.5968 SMD 2602000 -18.768 -6.14881 -20.8072 0 -0 57.3967 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2602000 -11496.1 78.046 37.204 78.046 -11174.5 -11.2445 43.1001 -2.08647 -13440.2 GPRESSURE: 2602000 424.524 -11.7653 43.1564 50.2222 783.917 43.1479 147.178 7.98778 -1408.52 PRESSAVG: 2602000 614.443 -20.9396 222.644 -20.9396 653.698 0.8959 231.521 12.5193 -1250.95 GPRESSAVG: 2602000 621.926 -23.5945 216.615 -23.7311 654.381 -5.81013 241.665 26.0835 -1256.65 TIMING: 2602000 CPU: 30796.2, 0.0230284/step Wall: 30796.2, 0.0230284/step, 29.7898 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2602000 6229.5663 12179.7723 5006.8154 239.4717 -113122.3528 1324.2617 0.6056 0.0000 35235.8105 -52906.0493 308.7143 -88141.8598 -52712.6938 309.0983 -12036.9612 -66.6945 458479.6511 5.7302 6.5538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2602000 WRITING COORDINATES TO DCD FILE AT STEP 2602000 WRITING COORDINATES TO RESTART FILE AT STEP 2602000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2602000 FINISHED WRITING RESTART VELOCITIES SMD 2602100 -19.0321 -5.81724 -20.7913 0 -0 51.5034 PRESSURE: 2602100 -11119.4 -119.116 207.391 -119.116 -10872.9 86.1904 205.845 83.5533 -12612.3 GPRESSURE: 2602100 1219.43 -26.4311 268.763 -138.06 1380.38 137.127 -8.92663 26.0951 -448.155 PRESSAVG: 2602100 564.381 -17.3421 63.3256 -17.3421 670.157 62.588 66.6799 64.3513 -1270.61 GPRESSAVG: 2602100 560.431 -9.99255 65.2957 -11.2507 675.677 71.8961 63.7858 55.3236 -1263.65 ENERGY: 2602100 6352.5240 12264.0127 5031.5824 249.6893 -113419.0063 1465.6879 0.1703 0.0000 35242.3519 -52812.9878 308.7716 -88055.3397 -52633.1773 308.9691 -11534.8719 717.2183 456648.6666 -12.0225 -9.1805 SMD 2602200 -19.0937 -5.62185 -20.8638 0 -0 76.35 PRESSURE: 2602200 -12270.7 -92.0818 447.761 -92.0818 -11540.8 -176.923 456.181 -196.977 -13661.6 GPRESSURE: 2602200 302.522 46.1883 309.946 154.02 665.825 148.007 195.831 6.34506 -1335.04 PRESSAVG: 2602200 555.435 -41.141 75.5665 -41.141 715.387 -2.84458 76.3015 -12.8816 -1268.54 GPRESSAVG: 2602200 559.451 -45.3854 74.2046 -38.3564 713.768 1.12876 70.6909 -15.7161 -1272.89 ENERGY: 2602200 6388.9733 12232.0645 4981.0383 243.3312 -113064.8287 1214.2972 0.4652 0.0000 35198.7713 -52805.8877 308.3897 -88004.6590 -52623.6011 309.8833 -12491.0155 -122.2301 457158.2721 0.7610 0.1095 SMD 2602300 -18.9933 -5.47861 -20.2881 0 0 -123.99 PRESSURE: 2602300 -12081.5 -110.311 120.624 -110.311 -11588.8 -409.044 124.404 -426.007 -13684.9 GPRESSURE: 2602300 443.057 12.0001 188.866 -7.53868 434.355 -213.047 -84.603 -196.424 -1481.29 PRESSAVG: 2602300 481.749 20.7625 106.074 20.7625 651.176 -52.4459 111.694 -70.5241 -1125.57 GPRESSAVG: 2602300 478.122 29.0124 105.548 11.607 642.233 -63.059 110.611 -63.8115 -1128.35 ENERGY: 2602300 6443.7254 12272.1764 4973.3595 261.5275 -113249.5918 1277.2822 1.3404 0.0000 35183.7340 -52836.4465 308.2580 -88020.1804 -52658.0397 309.5040 -12451.7121 -201.2940 456974.1064 2.4517 -2.6640 SMD 2602400 -18.5089 -5.14629 -20.3542 0 0 -101.358 PRESSURE: 2602400 -11755.5 -275.553 347.285 -275.553 -11589.5 -116.763 340.225 -120.694 -13603.3 GPRESSURE: 2602400 521.761 -182.735 294.679 -186.106 560.327 60.6869 276.354 94.524 -1170.71 PRESSAVG: 2602400 600.24 -68.2661 77.3747 -68.2661 686.692 56.8747 71.9428 49.6814 -1270.18 GPRESSAVG: 2602400 602.482 -69.3906 82.7682 -80.0214 690.352 52.951 80.5882 47.423 -1266.24 ENERGY: 2602400 6330.7755 12263.1598 5037.9580 246.5093 -113623.0994 1341.5326 1.0143 0.0000 35454.0973 -52948.0525 310.6268 -88402.1498 -52762.0236 309.9191 -12316.1087 -29.5421 455624.9745 5.5832 8.8630 SMD 2602500 -18.4289 -4.96607 -20.7895 0 -0 49.5129 PRESSURE: 2602500 -11721.6 293.718 199.756 293.718 -11222.7 116.256 198.582 112.28 -13370.5 GPRESSURE: 2602500 340.955 238.866 132.862 170.815 903.136 -6.954 43.9488 68.5604 -1226.45 PRESSAVG: 2602500 560.752 -37.3475 213.607 -37.3475 760.466 68.0666 208.683 62.8262 -1238.31 GPRESSAVG: 2602500 552.355 -30.4954 201.688 -33.8787 759.714 69.4689 197.63 64.7563 -1239.09 ENERGY: 2602500 6304.1074 12271.7825 5006.1204 243.0769 -113076.8293 1044.7991 0.4141 0.0000 35226.9379 -52979.5911 308.6365 -88206.5289 -52796.8571 309.6836 -12104.9498 5.8820 456075.4117 27.6368 24.3271 SMD 2602600 -18.4859 -4.92262 -20.9118 0 -0 91.6288 PRESSURE: 2602600 -11592.8 -108.343 192.668 -108.343 -11267.3 -173.526 189.709 -170.188 -12878.1 GPRESSURE: 2602600 838.556 -202.199 216.037 -166.447 1137.4 -141.643 264.428 -24.0085 -711.329 PRESSAVG: 2602600 529.187 -69.4539 197.603 -69.4539 649.033 -10.7272 192.75 -12.165 -1146.75 GPRESSAVG: 2602600 529.26 -80.6295 210.06 -61.9888 651.903 -4.17574 188.366 -17.0913 -1147.01 ENERGY: 2602600 6252.9661 12269.9723 4995.1876 262.6036 -113253.8396 1269.3279 1.0156 0.0000 35266.9844 -52935.7823 308.9874 -88202.7666 -52748.6732 309.5779 -11912.7121 421.5436 456239.1689 10.4888 11.3855 SMD 2602700 -18.6907 -5.34588 -20.9805 0 -0 115.152 PRESSURE: 2602700 -11251 -45.8719 254.874 -45.8719 -11297.3 118.225 249.884 113.855 -13401.3 GPRESSURE: 2602700 712.248 -143.687 182.419 58.7614 870.337 182.395 141.377 248.093 -1201.27 PRESSAVG: 2602700 473.567 -93.9654 160.561 -93.9654 722.178 89.0336 160.076 87.11 -1232.03 GPRESSAVG: 2602700 473.239 -99.8758 148.749 -92.1612 725.867 81.1605 162.601 87.0515 -1231.05 ENERGY: 2602700 6332.9908 12259.4895 4986.2118 246.4291 -113461.0134 1290.0057 0.9011 0.0000 35414.5938 -52930.3917 310.2806 -88344.9855 -52746.2056 310.1792 -11983.2186 127.1065 455995.8653 -12.0956 -10.6494 SMD 2602800 -18.7504 -5.26852 -20.7949 0 -0 50.3302 PRESSURE: 2602800 -11415.2 -115.044 293.764 -115.044 -11543.2 286.472 296.648 276.694 -13197.7 GPRESSURE: 2602800 733.27 -140.09 187.802 -42.4344 660.405 270.479 302.489 256.83 -1110.88 PRESSAVG: 2602800 640.667 -29.0533 139.164 -29.0533 670.87 71.2786 144.547 59.6991 -1375.6 GPRESSAVG: 2602800 633.971 -23.3287 145.637 -35.2904 671.564 61.5273 142.079 58.9626 -1374.14 ENERGY: 2602800 6381.8511 12239.4258 5005.2253 243.1414 -113557.2113 1352.5020 0.8568 0.0000 35466.8264 -52867.3825 310.7383 -88334.2089 -52690.3268 310.3457 -12052.0207 94.2648 455643.6522 -21.3539 -22.8668 SMD 2602900 -18.798 -5.54846 -20.5456 0 0 -36.6306 PRESSURE: 2602900 -11487.5 -128.655 16.8053 -128.655 -11124.5 -52.6103 12.3237 -56.4499 -13400.5 GPRESSURE: 2602900 643.093 -187.666 117.023 7.74233 960.149 -159.196 69.8154 -28.6724 -1232.63 PRESSAVG: 2602900 568.174 -22.2777 115.924 -22.2777 718.711 104.679 123.167 94.4331 -1351.01 GPRESSAVG: 2602900 577.327 -27.9971 117.08 -9.00286 720.041 122.636 121.577 95.1952 -1353.42 ENERGY: 2602900 6272.3233 12128.7015 5024.8505 281.5893 -113070.7985 1051.9461 0.4203 0.0000 35393.2466 -52917.7209 310.0936 -88310.9675 -52729.7244 310.0901 -12004.1935 123.5365 456264.9382 -21.3739 -18.6836 SMD 2603000 -19.061 -6.01625 -20.4262 0 0 -78.4427 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2603000 -12149.3 -151.089 300.191 -151.089 -11814.5 320.652 296.585 313.594 -13853.4 GPRESSURE: 2603000 44.3569 -43.8144 288.261 -30.9977 341.818 32.4586 161.071 105.786 -1774.74 PRESSAVG: 2603000 506.525 -41.4705 98.555 -41.4705 700.005 -1.57544 93.0672 -7.87429 -1195.53 GPRESSAVG: 2603000 505.199 -23.1681 103.057 -52.7215 694.831 -4.4611 98.4837 -8.95621 -1197.16 TIMING: 2603000 CPU: 30819.1, 0.0229488/step Wall: 30819.1, 0.0229488/step, 29.6805 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2603000 6411.0368 12259.3837 5093.7692 262.5419 -113062.9318 992.0343 0.6298 0.0000 35158.0649 -52885.4711 308.0331 -88043.5360 -52705.9594 309.8104 -12605.7376 -462.8541 455808.0927 3.6676 0.9553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2603000 WRITING COORDINATES TO DCD FILE AT STEP 2603000 WRITING COORDINATES TO RESTART FILE AT STEP 2603000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2603000 FINISHED WRITING RESTART VELOCITIES SMD 2603100 -19.4063 -6.42611 -20.3776 0 0 -95.6626 PRESSURE: 2603100 -12326.9 382.249 175.605 382.249 -11786.6 107.541 184.234 94.7857 -13905.4 GPRESSURE: 2603100 -175.456 232.415 69.6495 216.464 529.796 81.5554 197.474 -30.134 -1734.42 PRESSAVG: 2603100 489.852 51.9022 96.1169 51.9022 683.361 -18.8401 96.3674 -23.2233 -1282.09 GPRESSAVG: 2603100 481.146 35.8905 86.8322 42.293 680.768 -12.9164 98.3993 -28.9644 -1284.31 ENERGY: 2603100 6396.4368 12094.7073 4967.0218 272.4413 -112832.0313 871.9635 0.6929 0.0000 35365.2183 -52863.5493 309.8480 -88228.7676 -52682.8379 309.7246 -12672.9876 -460.0251 455955.0098 -36.2915 -40.7979 SMD 2603200 -19.0788 -6.1184 -21.2983 0 -0 223.829 PRESSURE: 2603200 -11260.8 -75.822 411.195 -75.822 -11024.5 -65.1144 411.98 -65.7022 -13178 GPRESSURE: 2603200 864.465 -12.3366 257.628 15.3678 939.716 9.61741 249.243 -1.44744 -969.081 PRESSAVG: 2603200 565.918 5.48521 179.497 5.48521 719.882 9.27952 184.828 0.15661 -1268.8 GPRESSAVG: 2603200 574.06 4.31742 181.55 13.2342 725.973 2.2953 180.473 13.8691 -1262.26 ENERGY: 2603200 6255.0381 12299.2230 5024.9145 251.4028 -113174.7336 1259.1325 1.1011 0.0000 35204.1441 -52879.7775 308.4368 -88083.9216 -52693.7726 309.9156 -11821.1082 278.3668 456124.7924 5.6674 12.5913 LDB: ============= START OF LOAD BALANCING ============== 30831.4 LDB: ============== END OF LOAD BALANCING =============== 30831.4 SMD 2603300 -19.1478 -5.8648 -21.487 0 -0 289.037 PRESSURE: 2603300 -11666.7 111.492 137.335 111.492 -10997.8 15.0646 132.211 11.1307 -13665.9 GPRESSURE: 2603300 465.704 118.774 145.023 124.753 918.714 145.31 -8.62609 102.707 -1267.13 PRESSAVG: 2603300 528.323 26.8829 216.341 26.8829 642.794 11.7451 212.62 9.39422 -1247.58 GPRESSAVG: 2603300 525.488 35.6283 223.822 35.6071 639.616 17.8168 214.256 7.00301 -1250.28 ENERGY: 2603300 6347.6798 12078.6768 5065.8740 247.6419 -113283.7981 1194.9034 1.2119 0.0000 35380.5814 -52967.2289 309.9826 -88347.8103 -52784.3630 309.4339 -12110.1500 39.0945 456627.0296 -25.4864 -28.3929 LDB: ============= START OF LOAD BALANCING ============== 30833.7 LDB: TIME 30833.7 LOAD: AVG 1.51229 MAX 1.55275 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2321 LDB: TIME 30833.7 LOAD: AVG 1.51229 MAX 1.55275 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2321 LDB: ============== END OF LOAD BALANCING =============== 30833.7 SMD 2603400 -19.0403 -5.63286 -21.5405 0 -0 307.269 PRESSURE: 2603400 -12153.3 214.13 421.402 214.13 -10869.5 71.9067 428.949 63.6956 -13767.2 GPRESSURE: 2603400 67.3136 23.7636 151.695 -96.7656 763.095 144.578 234.523 -60.684 -1386.74 PRESSAVG: 2603400 526.09 51.1466 142.193 51.1466 745.501 -59.5495 140.33 -63.1077 -1286.24 GPRESSAVG: 2603400 525.613 50.5905 142.486 45.2746 741.574 -64.024 146.609 -67.9478 -1283.09 ENERGY: 2603400 6341.8659 12280.0124 5006.4659 260.0277 -113283.4545 1144.1263 1.2885 0.0000 35271.8849 -52977.7829 309.0303 -88249.6678 -52784.6818 310.0417 -12263.3450 -185.4429 456419.3078 -4.8843 -5.3001 SMD 2603500 -19.1714 -5.92728 -20.7221 0 -0 22.612 PRESSURE: 2603500 -11395 -104.178 115.234 -104.178 -10975.8 -116.749 118.529 -125.907 -13610.6 GPRESSURE: 2603500 576.636 -155.628 102.161 48.8376 732.147 -6.37274 -105.128 -81.2952 -1322.68 PRESSAVG: 2603500 489.559 -1.19025 213.595 -1.19025 737.379 -67.8023 210.994 -68.1067 -1121.78 GPRESSAVG: 2603500 488.32 -1.96598 209.404 -0.859451 736.728 -61.6558 215.748 -67.1645 -1117.57 ENERGY: 2603500 6302.1417 12191.4913 5053.0177 249.8240 -113117.3608 1033.5655 1.2385 0.0000 35268.8700 -53017.2122 309.0039 -88286.0822 -52834.9544 308.7179 -11993.7977 -4.6311 457153.4615 35.0543 35.8271 SMD 2603600 -18.8023 -5.67811 -20.7629 0 -0 36.4389 PRESSURE: 2603600 -11354.4 -95.2762 270.024 -95.2762 -11215.4 212.087 267.804 206.14 -13516 GPRESSURE: 2603600 504.686 1.6151 73.6114 46.4245 630.631 -59.4388 98.0161 223.012 -1598.82 PRESSAVG: 2603600 465.824 24.7532 116.318 24.7532 701.992 3.98638 115.108 -5.8752 -1179.86 GPRESSAVG: 2603600 474 21.0258 119.072 24.751 704.47 13.732 101.091 -13.2554 -1187.51 ENERGY: 2603600 6283.2805 12090.8361 5028.9570 238.8857 -112796.3975 951.9653 0.8646 0.0000 35052.4217 -53149.1866 307.1075 -88201.6082 -52968.3799 308.2800 -12028.5814 -154.5022 457798.8914 -4.0162 -3.0150 SMD 2603700 -18.4314 -5.83248 -21.1869 0 -0 183.39 PRESSURE: 2603700 -11658.3 55.5964 393.307 55.5964 -11594.5 -134.492 391.553 -138.696 -12954 GPRESSURE: 2603700 534.83 250.898 121.429 120.846 604.746 -202.719 -157.259 -154.255 -962.199 PRESSAVG: 2603700 512.64 32.9352 50.4126 32.9352 633.149 -100.538 49.8501 -105.794 -1177.73 GPRESSAVG: 2603700 524.576 27.9638 45.2746 30.0412 639.758 -112.325 48.5702 -105.476 -1187.64 ENERGY: 2603700 6332.5834 12067.5471 4995.2155 243.0272 -113148.9247 1146.4142 0.4041 0.0000 35248.0582 -53115.6751 308.8216 -88363.7333 -52935.1412 307.5465 -12068.9311 59.1257 457787.3547 -10.6476 -7.7681 SMD 2603800 -18.3481 -6.05219 -21.0213 0 -0 125.497 PRESSURE: 2603800 -11697.7 -13.01 497.619 -13.01 -12117.9 79.6048 488.101 78.4263 -13650.5 GPRESSURE: 2603800 341.477 253.022 182.456 161.683 163.241 72.9742 188.741 83.9458 -1503.41 PRESSAVG: 2603800 593.679 34.2065 227.165 34.2065 581.377 -3.16214 223.143 -2.22365 -1117.3 GPRESSAVG: 2603800 584.148 33.5727 230.24 38.6934 576.089 3.55888 234.142 8.11378 -1105.19 ENERGY: 2603800 6336.7197 12243.3169 5031.7113 249.9939 -112843.5572 1049.7057 0.7158 0.0000 34873.9099 -53057.4840 305.5435 -87931.3939 -52880.4250 308.3683 -12488.6758 -332.8964 457617.2440 19.2529 18.3480 SMD 2603900 -18.3504 -6.02907 -20.5632 0 0 -33.9891 PRESSURE: 2603900 -11919.3 -35.9843 372.185 -35.9843 -11861.9 103.777 369.137 108.254 -13546.1 GPRESSURE: 2603900 458.747 261.034 183.051 42.9167 607.821 -156.536 223.611 44.0144 -1344.39 PRESSAVG: 2603900 460.46 88.128 136.771 88.128 651.46 1.89544 129.394 -0.00949658 -1093.5 GPRESSAVG: 2603900 463.707 81.1845 141.314 83.6101 656.259 -7.41368 126.659 4.70744 -1095.53 ENERGY: 2603900 6304.3420 12253.4788 5031.9507 259.0941 -113245.1559 1153.5706 1.2999 0.0000 35335.9726 -52905.4471 309.5918 -88241.4198 -52723.3052 308.7951 -12442.4272 -92.6075 457177.9054 6.1413 8.1445 SMD 2604000 -18.7713 -6.46475 -21.0046 0 -0 119.028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2604000 -11847.2 0.631666 -14.1592 0.631666 -11473.2 -418.113 -24.2889 -423.252 -13401.7 GPRESSURE: 2604000 387.156 57.9209 -97.1125 -186.594 674.35 -315.171 -231.596 -278.358 -1185.84 PRESSAVG: 2604000 428.422 20.7423 150.492 20.7423 668.082 -85.9803 143.78 -86.6827 -1185.02 GPRESSAVG: 2604000 423.286 35.3786 146.283 16.5911 658.865 -82.8475 140.744 -91.6165 -1183.26 TIMING: 2604000 CPU: 30842.1, 0.022945/step Wall: 30842.1, 0.022945/step, 29.6692 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2604000 6258.6248 12229.8712 5049.5225 252.6743 -113152.0290 1125.3181 1.4678 0.0000 35331.8819 -52902.6683 309.5560 -88234.5502 -52719.5187 309.4459 -12240.7159 -41.4461 457158.2923 -29.5037 -33.7016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2604000 WRITING COORDINATES TO DCD FILE AT STEP 2604000 WRITING COORDINATES TO RESTART FILE AT STEP 2604000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2604000 FINISHED WRITING RESTART VELOCITIES SMD 2604100 -19.6287 -6.55701 -21.1822 0 -0 180.362 PRESSURE: 2604100 -11697.5 144.075 6.67041 144.075 -11401 258.642 23.7986 231.156 -13157.3 GPRESSURE: 2604100 923.141 7.50321 -11.0921 -176.327 934.456 185.516 -69.0687 55.2225 -925.129 PRESSAVG: 2604100 583.625 -3.63086 60.981 -3.63086 673.647 50.8953 52.6977 40.8751 -1216.44 GPRESSAVG: 2604100 584.452 -2.87779 62.9685 -3.7217 680.337 46.0163 54.1089 36.1243 -1225.94 ENERGY: 2604100 6309.8809 12222.5217 5067.2784 257.2089 -113415.5468 1369.8263 2.2329 0.0000 35295.5768 -52891.0210 309.2379 -88186.5978 -52701.1896 309.5590 -12085.2677 310.8228 455555.8839 13.6092 12.9502 SMD 2604200 -19.46 -6.13304 -20.7249 0 -0 21.1439 PRESSURE: 2604200 -11278.7 47.6772 98.3959 47.6772 -11442.4 388.381 132.173 369.503 -13377.9 GPRESSURE: 2604200 732.946 -146.066 -30.5302 73.574 789.188 377.512 -132.738 355.346 -1213.02 PRESSAVG: 2604200 635.651 70.5189 64.8445 70.5189 658.993 30.304 81.6781 8.06446 -1252.32 GPRESSAVG: 2604200 622.646 50.7981 62.0702 80.2785 659.519 39.5876 82.8512 6.03054 -1245.8 ENERGY: 2604200 6335.3873 12111.5776 5081.4523 237.3419 -113222.2949 1242.5122 1.5673 0.0000 35274.9606 -52937.4957 309.0573 -88212.4563 -52758.8454 309.5955 -12032.9995 103.0363 455719.6797 14.1066 12.1231 SMD 2604300 -19.1516 -5.71248 -20.314 0 0 -121.936 PRESSURE: 2604300 -11381.4 52.0637 496.189 52.0637 -11782 178.309 520.721 173.204 -12838.8 GPRESSURE: 2604300 741.973 141.908 256.62 107.709 644.446 -22.4148 374.739 90.4212 -656.394 PRESSAVG: 2604300 536.988 34.7895 138.321 34.7895 633.972 132.373 162.47 125.264 -1239.26 GPRESSAVG: 2604300 549.507 52.4761 134.299 30.0058 629.856 120.078 165.27 127.83 -1238.77 ENERGY: 2604300 6343.0300 12181.0143 5053.3886 233.0923 -113202.2357 1158.4340 1.2619 0.0000 35278.0732 -52953.9415 309.0845 -88232.0147 -52769.9166 309.3007 -12000.7130 243.3418 456572.7050 -22.7681 -19.8036 SMD 2604400 -18.3809 -5.59643 -20.4049 0 0 -90.7109 PRESSURE: 2604400 -11717.2 189.038 131.494 189.038 -11918.8 -71.0389 128.885 -66.6113 -13539.5 GPRESSURE: 2604400 430.242 91.416 39.7171 143.239 682.246 -19.5987 227.519 -147.004 -1293.95 PRESSAVG: 2604400 654.432 94.7089 85.1155 94.7089 612.977 1.44468 86.0454 6.80265 -1230.32 GPRESSAVG: 2604400 649.554 83.4861 91.0209 92.132 614.612 10.7969 74.7673 6.30182 -1233.82 ENERGY: 2604400 6411.7770 12284.6937 5033.3430 252.8231 -113108.9343 1089.1359 1.0071 0.0000 35067.4298 -52968.7248 307.2390 -88036.1546 -52786.9063 309.4334 -12391.8197 -60.4882 456484.4045 12.3617 10.1141 SMD 2604500 -18.1311 -5.04222 -20.2804 0 0 -134.298 PRESSURE: 2604500 -11741.2 9.66557 186.698 9.66557 -11797.3 -383.187 190.656 -383.182 -12924.5 GPRESSURE: 2604500 286.902 -128.686 251.045 27.8178 281.18 -172.417 332.011 -237.963 -885.727 PRESSAVG: 2604500 584.92 -0.933966 199.278 -0.933966 577.46 -56.4567 201.053 -59.1243 -1072.21 GPRESSAVG: 2604500 578.21 8.78049 195.699 0.660942 577.195 -52.6988 207.327 -58.9015 -1069.34 ENERGY: 2604500 6364.1588 12252.4787 4976.6346 255.4363 -113182.8975 1199.5754 1.1589 0.0000 35209.4509 -52924.0039 308.4833 -88133.4549 -52737.4655 308.9671 -12154.3144 -105.8815 456705.8639 30.0571 28.6877 SMD 2604600 -18.2126 -5.28866 -21.0434 0 -0 130.429 PRESSURE: 2604600 -11289.4 331.249 -277.523 331.249 -11378.1 -45.7263 -269.156 -47.2348 -13106.8 GPRESSURE: 2604600 866.288 393.182 -226.048 333.484 716.178 111.548 81.3865 47.6548 -1240.36 PRESSAVG: 2604600 625.199 -39.3936 145.002 -39.3936 589.447 -45.8574 150.953 -45.3849 -1186.78 GPRESSAVG: 2604600 633.858 -32.96 147.393 -47.3667 586.709 -53.6709 153.495 -44.9696 -1190.57 ENERGY: 2604600 6416.3761 12111.0596 5017.9340 235.3122 -112949.5367 1094.8168 2.6410 0.0000 35057.0138 -53014.3833 307.1478 -88071.3970 -52827.4475 308.7786 -11924.7509 114.0345 457743.5551 9.2870 9.9981 SMD 2604700 -18.4191 -5.77934 -21.332 0 -0 230.32 PRESSURE: 2604700 -11484.3 72.5966 22.6746 72.5966 -10981.5 -25.6021 21.3367 -18.9167 -13150.4 GPRESSURE: 2604700 678.112 141.697 -19.0593 93.4177 994.844 91.9532 -53.8853 142.038 -809.417 PRESSAVG: 2604700 480.906 50.4724 140.378 50.4724 699.978 36.7644 145.758 41.4997 -1179.7 GPRESSAVG: 2604700 478.323 46.9715 131.844 57.4156 705.464 37.1103 146.994 44.3685 -1172.21 ENERGY: 2604700 6331.9735 12105.9757 5035.0816 243.9597 -113438.9783 1415.5645 1.7810 0.0000 35231.1609 -53073.4814 308.6735 -88304.6423 -52886.0595 308.7578 -11872.0303 287.8463 456248.6494 0.3937 3.8596 SMD 2604800 -18.6756 -6.07032 -21.5835 0 -0 317.33 PRESSURE: 2604800 -11746.7 116.543 -174.502 116.543 -11107.1 -304.16 -182.248 -287.538 -13770.7 GPRESSURE: 2604800 243.311 9.48198 0.51907 79.2717 625.759 -235.309 92.7557 -201.954 -1295.8 PRESSAVG: 2604800 559.942 15.7673 35.2066 15.7673 644.699 78.0662 28.5697 87.84 -1259.27 GPRESSAVG: 2604800 555.486 7.09694 42.5577 16.0205 645.466 80.0912 29.168 80.0775 -1253.76 ENERGY: 2604800 6313.5837 12043.9145 5054.1874 248.1130 -113057.8218 988.2827 1.6943 0.0000 35368.7203 -53039.3258 309.8787 -88408.0461 -52849.3207 309.1069 -12208.1639 -142.2439 458238.2006 -18.2112 -17.6019 SMD 2604900 -19.2581 -6.17045 -21.0475 0 -0 130.807 PRESSURE: 2604900 -11454 472.298 262.761 472.298 -11139.3 164.466 257.369 175.308 -13209.5 GPRESSURE: 2604900 699.899 222.553 306.427 131.286 1019.55 146.235 352.663 99.6444 -915.015 PRESSAVG: 2604900 621.954 98.5596 70.9249 98.5596 635.733 -33.1304 65.4551 -18.8062 -1243.31 GPRESSAVG: 2604900 621.43 108.837 62.8072 103.205 642.623 -34.826 68.3858 -15.6246 -1254.63 ENERGY: 2604900 6459.6988 12118.7875 5015.8708 260.8055 -113660.1714 1456.4824 0.4998 0.0000 35255.0089 -53093.0177 308.8825 -88348.0266 -52907.0972 308.9116 -11934.2596 268.1458 457354.1902 4.7914 3.1408 SMD 2605000 -19.0622 -6.10852 -20.4174 0 0 -88.4498 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2605000 -11218.3 -170.586 53.0385 -170.586 -11551.5 268.779 57.0458 272.833 -13176.8 GPRESSURE: 2605000 1038.05 -105.737 152.425 -127.466 811.298 315.152 -165.735 73.4296 -992.704 PRESSAVG: 2605000 601.262 41.6138 -43.3638 41.6138 544.598 5.45246 -27.3328 3.47131 -1275.89 GPRESSAVG: 2605000 606.04 38.5292 -36.5214 49.7098 547.727 0.883807 -28.0442 4.68972 -1279.26 TIMING: 2605000 CPU: 30865.1, 0.0230352/step Wall: 30865.1, 0.0230352/step, 29.7794 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2605000 6448.9233 12103.4062 5014.5686 248.3300 -113515.4962 1442.8705 0.2973 0.0000 35252.9017 -53004.1986 308.8640 -88257.1003 -52821.6095 309.3271 -11982.2119 285.5470 458106.1636 -43.3442 -41.8318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2605000 WRITING COORDINATES TO DCD FILE AT STEP 2605000 WRITING COORDINATES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART VELOCITIES SMD 2605100 -19.1188 -5.58595 -20.4435 0 0 -79.7388 PRESSURE: 2605100 -11946.6 -333.12 -40.1167 -333.12 -12027.2 171.368 -23.8107 162.68 -14008.5 GPRESSURE: 2605100 392.844 -196.739 38.0833 -192.623 202.18 250.399 129.764 130.319 -1741.79 PRESSAVG: 2605100 651.533 -54.0736 46.4897 -54.0736 606.427 98.6559 54.0068 97.8335 -1153.86 GPRESSAVG: 2605100 643.987 -55.4381 35.1901 -54.3384 595.571 106.322 57.4532 94.7557 -1144.59 ENERGY: 2605100 6478.5858 12130.0731 5017.7575 264.3860 -113231.9861 1182.2650 0.5878 0.0000 35143.9947 -53014.3361 307.9098 -88158.3308 -52833.9208 308.8449 -12660.7633 -382.2570 457762.3997 34.6985 31.6557 SMD 2605200 -18.9879 -5.44452 -20.7995 0 -0 43.6044 PRESSURE: 2605200 -11853.6 -246.308 -107.352 -246.308 -11656.7 325.293 -103.172 322.256 -13676.6 GPRESSURE: 2605200 644.642 26.1701 -62.94 45.1961 568.192 202.919 -83.4522 244.457 -1107.84 PRESSAVG: 2605200 575.999 -7.43323 3.61002 -7.43323 685.553 2.63037 13.6896 -7.29074 -1192.86 GPRESSAVG: 2605200 581.923 1.01784 12.8718 -19.0488 685.272 -6.23161 7.68159 -5.34466 -1200.24 ENERGY: 2605200 6460.5870 12134.3935 5007.3510 248.3589 -113430.5187 1336.7972 1.1086 0.0000 35193.2257 -53048.6969 308.3412 -88241.9226 -52858.8843 309.5514 -12395.6284 34.9992 456922.2805 22.8981 22.3168 SMD 2605300 -18.8362 -5.18938 -21.3177 0 -0 223.262 PRESSURE: 2605300 -11976.5 -158.678 -177.642 -158.678 -11622.5 185.214 -175.675 185.416 -13258.8 GPRESSURE: 2605300 163.335 -48.622 -135.793 37.5618 518.732 110.319 -69.0573 92.3497 -1281.44 PRESSAVG: 2605300 606.152 -44.7145 -22.6903 -44.7145 559.668 39.3618 -20.3126 37.9629 -1180.97 GPRESSAVG: 2605300 601.101 -57.8133 -25.8921 -36.6462 559.133 45.5136 -13.0966 31.7319 -1174.3 ENERGY: 2605300 6424.8584 12040.7538 5035.2318 255.3925 -113144.1704 1048.6126 0.3343 0.0000 35371.5207 -52967.4663 309.9033 -88338.9870 -52785.6277 309.5753 -12285.9150 -199.7897 457786.0160 -5.0516 -4.6896 SMD 2605400 -18.9392 -5.24544 -21.3248 0 -0 225.389 PRESSURE: 2605400 -11815.2 12.8922 -74.1133 12.8922 -11243.8 532.802 -80.5024 523.464 -13250.4 GPRESSURE: 2605400 410.763 9.38476 -81.1516 113.918 596.37 243.91 -179.94 316.808 -1057.16 PRESSAVG: 2605400 559.337 72.8449 -114.561 72.8449 520.737 33.5044 -113.428 25.4486 -1083.19 GPRESSAVG: 2605400 556.43 73.1729 -115.352 62.2934 517.083 29.7849 -121.723 31.7689 -1077.79 ENERGY: 2605400 6379.7725 12131.6710 5047.4123 259.9606 -113260.7490 1232.9068 1.0460 0.0000 35219.1536 -52988.8262 308.5683 -88207.9798 -52808.2366 308.8860 -12103.1444 -16.6745 457673.8537 -1.0385 -1.4258 SMD 2605500 -18.7467 -5.38066 -20.8342 0 -0 54.6206 PRESSURE: 2605500 -11354.5 -92.3635 264.353 -92.3635 -11585.4 305.995 264.131 302.661 -13202.3 GPRESSURE: 2605500 700.507 -95.1796 372.007 -33.4401 439.011 261.751 276.131 406.227 -1272.41 PRESSAVG: 2605500 518.289 111.164 -16.6209 111.164 634.936 220.742 -8.79713 206.805 -1184.57 GPRESSAVG: 2605500 524.272 117.149 -12.2832 118.123 642.302 219.899 -1.84773 205.904 -1186.76 ENERGY: 2605500 6361.4285 12214.4295 5007.3723 247.4707 -113538.8865 1463.0633 1.2665 0.0000 35167.5607 -53076.2948 308.1163 -88243.8555 -52893.1532 309.0670 -12047.3888 -44.2984 457588.7583 -10.4488 -6.7300 SMD 2605600 -18.555 -5.04419 -20.6904 0 -0 4.31497 PRESSURE: 2605600 -11492 27.649 55.3646 27.649 -11221.1 56.4273 63.3374 56.008 -12937.9 GPRESSURE: 2605600 578.194 54.2195 229.015 -93.0223 662.405 -48.6056 164.445 112.203 -966.579 PRESSAVG: 2605600 593.399 70.6702 -17.6306 70.6702 581.904 52.2795 -11.6955 51.3144 -1174.73 GPRESSAVG: 2605600 590.568 71.9109 -23.3488 62.845 585.23 62.8929 -7.78625 55.0499 -1181.48 ENERGY: 2605600 6396.2449 12165.5078 5065.7019 254.2632 -113500.8806 1400.0598 2.2733 0.0000 35120.0922 -53096.7375 307.7004 -88216.8297 -52919.1160 308.8663 -11883.6502 91.3399 457526.6977 0.1910 -1.8954 SMD 2605700 -18.9812 -5.2087 -20.4452 0 0 -81.2171 PRESSURE: 2605700 -11515.7 250.9 12.5465 250.9 -11375.1 352.198 28.2825 333.249 -13259.4 GPRESSURE: 2605700 845.38 84.9839 211.465 52.495 689.693 212.759 111.543 -3.59791 -958.406 PRESSAVG: 2605700 642.802 91.7156 -64.771 91.7156 642.805 103.623 -54.6993 97.3887 -1320.52 GPRESSAVG: 2605700 655.766 84.1281 -60.8374 99.1388 632.8 93.813 -60.8426 94.82 -1316.3 ENERGY: 2605700 6317.3641 12134.8121 4984.2805 260.3489 -113408.6868 1184.6015 1.6527 0.0000 35282.3840 -53243.2429 309.1223 -88525.6268 -53061.0652 309.0881 -12050.0781 192.2223 457470.5316 -11.6386 -9.2444 SMD 2605800 -18.8691 -5.47128 -20.6183 0 0 -21.4272 PRESSURE: 2605800 -11424.4 332.532 -410.579 332.532 -12104.6 274.715 -395.695 259.757 -13863.5 GPRESSURE: 2605800 734.976 113.688 -97.5617 -3.15585 441.651 249.679 -175.113 245.444 -1535.75 PRESSAVG: 2605800 722.222 9.42995 -111.393 9.42995 498.995 63.5243 -90.0925 45.4128 -1313.19 GPRESSAVG: 2605800 710.928 9.2869 -110.991 11.2131 502.3 71.6171 -83.0727 35.8645 -1309.71 ENERGY: 2605800 6488.6699 12057.0924 4964.6041 268.7844 -113659.1930 1455.1809 1.9951 0.0000 35220.4609 -53202.4053 308.5798 -88422.8662 -53021.7622 308.8607 -12464.1701 -119.7079 457008.8706 -30.6578 -32.1609 SMD 2605900 -19.0935 -5.54743 -20.9928 0 -0 108.335 PRESSURE: 2605900 -11605.5 432.765 64.1915 432.765 -11954.8 61.8157 70.8099 55.818 -13710.7 GPRESSURE: 2605900 816.231 98.6296 -152.501 101.701 456.205 39.9262 43.9496 142.721 -1249.85 PRESSAVG: 2605900 752.192 35.2594 -34.1432 35.2594 505.885 7.45838 -19.2677 -4.6729 -1161.6 GPRESSAVG: 2605900 753.944 43.4563 -34.8589 35.2063 508.677 5.68906 -26.7012 -1.57261 -1156.23 ENERGY: 2605900 6463.3690 12125.7352 4975.6004 239.0385 -113310.1183 1090.3394 1.5829 0.0000 35157.6233 -53256.8297 308.0292 -88414.4530 -53073.3769 308.2436 -12423.6745 7.5273 457836.8601 32.1577 35.4651 SMD 2606000 -18.7687 -5.25706 -20.8252 0 -0 49.7475 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2606000 -11886.7 484.263 92.8479 484.263 -12535.7 60.0452 101.57 50.9513 -13812 GPRESSURE: 2606000 583.374 151.232 78.1266 150.528 107.202 -81.0243 19.1107 -41.9394 -1532.98 PRESSAVG: 2606000 701.148 63.4672 61.3741 63.4672 532.403 -8.90996 67.656 -16.9397 -1186.27 GPRESSAVG: 2606000 700.105 59.0347 61.8731 48.0679 525.278 -4.63348 55.6396 -16.3779 -1188 TIMING: 2606000 CPU: 30888.1, 0.0230079/step Wall: 30888.1, 0.0230079/step, 29.7377 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2606000 6461.5255 12198.0973 4964.7983 240.0068 -113600.6992 1443.1530 0.6596 0.0000 35016.1585 -53276.3002 306.7898 -88292.4587 -53093.4066 308.3958 -12744.8223 -280.8005 457393.3686 15.7607 12.4605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2606000 WRITING COORDINATES TO DCD FILE AT STEP 2606000 WRITING COORDINATES TO RESTART FILE AT STEP 2606000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2606000 FINISHED WRITING RESTART VELOCITIES SMD 2606100 -18.7572 -4.90817 -20.6366 0 0 -16.1229 PRESSURE: 2606100 -11535.7 76.4952 -230.813 76.4952 -11782.8 -401.781 -210.922 -423.598 -13382.4 GPRESSURE: 2606100 745.915 -58.6436 -114.85 42.2262 673.767 -304.772 -162.824 -289.649 -1359.43 PRESSAVG: 2606100 682.665 57.1636 -105.414 57.1636 570.787 24.2661 -95.1304 12.0774 -1317.51 GPRESSAVG: 2606100 686.892 57.2555 -103.058 71.6545 567.205 18.2653 -86.1631 29.5422 -1331.55 ENERGY: 2606100 6312.6798 12155.4413 4935.9238 246.2074 -113269.7048 1273.8832 1.1145 0.0000 34998.5679 -53345.8868 306.6357 -88344.4548 -53163.3874 308.2385 -12233.6141 20.0845 457041.6952 -21.3541 -25.8182 SMD 2606200 -18.9355 -5.15854 -20.5335 0 0 -52.2779 PRESSURE: 2606200 -11248.2 176.55 -157.269 176.55 -11661.4 -226.428 -132.707 -257.146 -13278.9 GPRESSURE: 2606200 694.93 -25.4842 126.021 244.542 771.008 -122.556 -146.181 -59.7314 -1357.11 PRESSAVG: 2606200 737.689 53.715 -56.1461 53.715 476.88 13.5048 -37.7602 -7.65538 -1295.46 GPRESSAVG: 2606200 728.488 58.0193 -63.5209 48.9167 482.974 11.2795 -31.8005 -4.38939 -1295.05 ENERGY: 2606200 6321.5443 12146.0925 4987.9102 259.0167 -113589.7695 1428.9264 3.8107 0.0000 34958.8651 -53483.6035 306.2878 -88442.4686 -53295.1195 307.7495 -12062.8440 36.2745 456862.9809 -26.9650 -27.8643 SMD 2606300 -18.75 -4.93663 -21.1142 0 -0 149.104 PRESSURE: 2606300 -11738.5 136.729 -482.103 136.729 -11566.6 -262.888 -478.202 -292.213 -12865.8 GPRESSURE: 2606300 533.189 19.7742 -113.667 111.769 491.9 -15.6327 -176.199 -103.552 -780.429 PRESSAVG: 2606300 619.622 54.8124 -82.2685 54.8124 602.61 -24.5226 -70.604 -53.894 -1270.23 GPRESSAVG: 2606300 618.448 43.4145 -65.7419 61.6378 605.817 -26.736 -77.6597 -60.7777 -1268.12 ENERGY: 2606300 6346.3859 12233.3931 5032.7173 249.1727 -113634.8799 1477.2604 3.0741 0.0000 34822.5166 -53470.3598 305.0932 -88292.8764 -53290.7205 306.9706 -12056.9923 81.5531 456795.6226 -15.9980 -14.6201 SMD 2606400 -18.3182 -4.54254 -21.2124 0 -0 182.863 PRESSURE: 2606400 -11655.7 105.393 -130.756 105.393 -11884.5 -253.454 -128.984 -279.836 -13869.7 GPRESSURE: 2606400 306.731 -71.4336 2.81017 104.125 163.196 -93.2449 53.8081 -114.873 -1683.08 PRESSAVG: 2606400 647.41 23.5414 -85.0735 23.5414 563.763 -80.8586 -85.0659 -109.448 -1148.64 GPRESSAVG: 2606400 656.242 23.2645 -94.3356 10.8552 559.883 -81.9751 -77.8047 -113.073 -1149.13 ENERGY: 2606400 6334.6714 12145.9719 5021.5300 224.8209 -113512.8458 1275.1019 2.7351 0.0000 35061.6934 -53446.3211 307.1888 -88508.0146 -53261.6443 307.8629 -12469.9710 -404.3859 457972.7648 20.8442 22.3303 SMD 2606500 -18.4313 -4.46632 -21.4634 0 -0 269.734 PRESSURE: 2606500 -10927.8 31.4396 -250.261 31.4396 -11978.3 -203.236 -239.533 -219.848 -13583.2 GPRESSURE: 2606500 982.792 70.686 -142.409 22.3211 665.593 -17.7097 -198.288 -66.7823 -1457.68 PRESSAVG: 2606500 576.484 -20.3855 -111.758 -20.3855 626.194 -43.4586 -108.69 -59.1792 -1173.59 GPRESSAVG: 2606500 578.836 -4.95411 -114.338 -20.0474 627.023 -36.4848 -106.971 -65.8524 -1167.32 ENERGY: 2606500 6441.1192 12104.9241 4999.8747 246.0466 -113363.0047 1245.3875 2.0185 0.0000 34916.5568 -53407.0773 305.9172 -88323.6342 -53222.9026 307.7675 -12163.1005 63.5690 457118.6347 9.6954 12.8452 SMD 2606600 -18.7381 -4.61373 -21.4954 0 -0 280.472 PRESSURE: 2606600 -11419.7 -217.542 -266.375 -217.542 -12094.9 -203.397 -232.724 -237.502 -13592.1 GPRESSURE: 2606600 499.992 -450.743 -281.853 -217.106 433.559 17.2197 -243.105 -160.108 -1410.77 PRESSAVG: 2606600 660.641 29.2052 -178.179 29.2052 497.022 35.2271 -164.254 16.434 -1186.84 GPRESSAVG: 2606600 664.784 18.6888 -187.277 37.9782 500.186 31.326 -169.807 26.531 -1193.49 ENERGY: 2606600 6488.4459 12108.3500 5030.1721 256.7296 -113492.3189 1209.4154 1.0996 0.0000 34986.0133 -53412.0931 306.5257 -88398.1064 -53229.5321 307.0212 -12368.8965 -159.0734 456518.6133 -9.7250 -9.5074 SMD 2606700 -18.521 -4.58199 -21.2213 0 -0 184.928 PRESSURE: 2606700 -10938 355.047 -226.349 355.047 -11438.4 -188.278 -224.089 -199.066 -13038.5 GPRESSURE: 2606700 1350.69 412.72 -206.572 29.9461 1026.12 -77.5483 -120.33 -189.055 -974.323 PRESSAVG: 2606700 622.711 102.211 -131.649 102.211 555.764 -139.075 -120.758 -156.416 -1186.32 GPRESSAVG: 2606700 611.478 98.6898 -123.42 94.8505 557.177 -129.371 -122.277 -171.149 -1180.13 ENERGY: 2606700 6317.2643 12051.4210 4989.0529 237.2312 -113429.4938 1258.8641 0.7434 0.0000 35201.5633 -53373.3538 308.4142 -88574.9170 -53184.7608 307.3122 -11804.9930 467.4957 456190.1601 -2.6164 -3.8255 SMD 2606800 -18.4982 -4.43157 -21.0841 0 -0 136.895 PRESSURE: 2606800 -11734.1 -56.706 -108.001 -56.706 -11494.3 -115.946 -92.5933 -144.396 -13409.4 GPRESSURE: 2606800 480.413 -141.591 -52.1649 -112.512 542.04 -147.242 71.6087 -91.7919 -1322.99 PRESSAVG: 2606800 699.899 39.1779 -105.046 39.1779 558.772 14.8839 -86.5801 -8.04533 -1251.85 GPRESSAVG: 2606800 697.7 43.7259 -100.976 40.1783 546.629 -0.501783 -79.1808 -5.81096 -1248.26 ENERGY: 2606800 6379.6410 12200.5599 4977.3876 232.0151 -113170.8787 997.5308 1.2751 0.0000 34916.5455 -53465.9238 305.9171 -88382.4693 -53287.1462 307.1163 -12212.6067 -100.1801 457908.4970 2.2733 -1.3099 SMD 2606900 -18.4149 -4.71456 -20.984 0 -0 101.78 PRESSURE: 2606900 -11551 28.2416 -397.99 28.2416 -11249.7 -194.412 -400.914 -202.33 -13039.3 GPRESSURE: 2606900 259.294 -7.06041 -190.857 20.0196 625.811 -32.6128 -237.502 -145.975 -1097.61 PRESSAVG: 2606900 676.06 34.1307 -130.451 34.1307 534.718 -148.367 -133.508 -164.445 -1164.83 GPRESSAVG: 2606900 673.699 30.0298 -128.225 42.7337 538.903 -144.641 -130.747 -146.197 -1166.5 ENERGY: 2606900 6486.4908 12162.5061 4983.5373 242.6685 -113217.3554 983.7797 0.3427 0.0000 34911.1526 -53446.8778 305.8698 -88358.0304 -53270.2353 307.5312 -11946.6420 -70.8360 456974.8654 15.3155 15.3680 SMD 2607000 -18.4695 -4.29529 -20.8477 0 -0 54.1053 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2607000 -11534.6 -274.632 -294.824 -274.632 -11460.3 363.329 -265.519 328.904 -13288.8 GPRESSURE: 2607000 706.253 -187.023 -266.788 -151.376 637.35 219.784 -203.28 155.492 -1196.55 PRESSAVG: 2607000 663.318 19.7984 -125.485 19.7984 503.387 -31.7563 -121.645 -44.7675 -1162.85 GPRESSAVG: 2607000 667.722 22.5859 -132.989 15.3978 502.124 -21.2984 -134.682 -47.2054 -1164.45 TIMING: 2607000 CPU: 30911, 0.0228723/step Wall: 30911, 0.0228723/step, 29.5561 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2607000 6364.6553 12240.5247 4968.3203 234.2525 -113474.9577 1319.1505 0.4769 0.0000 34930.3521 -53417.2254 306.0380 -88347.5775 -53237.0375 307.3242 -12094.5835 49.0192 457070.3719 1.2863 1.7973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2607000 WRITING COORDINATES TO DCD FILE AT STEP 2607000 WRITING COORDINATES TO RESTART FILE AT STEP 2607000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2607000 FINISHED WRITING RESTART VELOCITIES SMD 2607100 -18.3949 -4.4839 -21.002 0 -0 107.356 PRESSURE: 2607100 -12072.2 14.2252 132.035 14.2252 -12515.6 206.078 124.894 200.466 -13859.9 GPRESSURE: 2607100 265.263 188.902 139.463 -71.0952 -109.197 95.8425 114.006 193.741 -1698.24 PRESSAVG: 2607100 611.49 11.7703 -129.486 11.7703 526.901 -9.55764 -123.584 -21.3273 -1114.7 GPRESSAVG: 2607100 615.615 23.8346 -120.549 2.40842 534.544 -19.2556 -116.273 -32.4457 -1123.77 ENERGY: 2607100 6406.2445 12253.2064 4988.8448 260.6346 -113595.3804 1197.1329 0.9267 0.0000 35176.5738 -53311.8167 308.1953 -88488.3905 -53118.7511 308.1658 -12815.8832 -514.0590 456505.1713 7.8971 8.7968 SMD 2607200 -18.2578 -4.27674 -20.7322 0 -0 13.2535 PRESSURE: 2607200 -11666.7 19.5568 -184.856 19.5568 -11688.1 103.454 -178.5 88.8677 -13472.7 GPRESSURE: 2607200 579.638 67.0482 -93.7913 50.0704 810.778 78.7964 -165.792 -21.611 -1240.44 PRESSAVG: 2607200 673.892 66.1327 -32.9742 66.1327 606.436 -54.8222 -26.4357 -70.812 -1206.47 GPRESSAVG: 2607200 660.938 58.1389 -37.0667 68.5478 604.246 -53.2701 -18.4733 -65.8194 -1193.79 ENERGY: 2607200 6422.6048 12037.3118 5003.5421 248.7063 -113299.9931 1175.6159 0.7914 0.0000 35128.4879 -53282.9330 307.7740 -88411.4209 -53099.8862 308.3341 -12275.8272 49.9928 456992.0362 24.6207 23.7978 LDB: ============= START OF LOAD BALANCING ============== 30923.2 LDB: ============== END OF LOAD BALANCING =============== 30923.2 SMD 2607300 -18.5546 -4.56653 -20.8123 0 -0 40.748 PRESSURE: 2607300 -11009.6 -289.101 -508.527 -289.101 -11730.4 -153.528 -489.454 -182.712 -12821.2 GPRESSURE: 2607300 977.267 -228.162 -213.279 -250.765 932.187 -60.3637 -272.928 -286.338 -772.488 PRESSAVG: 2607300 621.343 -17.3255 -51.214 -17.3255 506.031 54.677 -41.1375 34.4293 -1088.12 GPRESSAVG: 2607300 626.086 -17.0764 -55.2772 -6.92361 507.987 51.9941 -44.5827 39.0992 -1092.72 ENERGY: 2607300 6365.1832 12135.3361 4962.7134 256.1919 -113606.0773 1388.6165 0.8779 0.0000 35214.9365 -53282.2218 308.5314 -88497.1583 -53098.7070 308.1776 -11853.7383 378.9886 455879.3527 13.0861 13.7847 LDB: ============= START OF LOAD BALANCING ============== 30925.5 LDB: TIME 30925.5 LOAD: AVG 1.50534 MAX 1.57348 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22456 LDB: TIME 30925.5 LOAD: AVG 1.50534 MAX 1.57348 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22456 LDB: ============== END OF LOAD BALANCING =============== 30925.5 SMD 2607400 -18.567 -5.03392 -21.1949 0 -0 173.319 PRESSURE: 2607400 -11648.6 80.0465 140.061 80.0465 -11586.1 225.567 132.277 221.736 -12981 GPRESSURE: 2607400 285.131 137.65 336.16 47.7507 598.271 9.59311 228.913 185.192 -1004.26 PRESSAVG: 2607400 525.243 61.6787 -58.8169 61.6787 494.011 -49.6455 -57.0066 -59.7216 -1083.78 GPRESSAVG: 2607400 532.482 58.4917 -54.0228 65.9715 490.296 -37.3448 -58.8613 -64.2325 -1077.94 ENERGY: 2607400 6479.0273 12132.5867 5005.9652 234.1830 -113228.1872 1063.7763 1.2077 0.0000 35006.0028 -53305.4382 306.7008 -88311.4410 -53118.4037 308.2866 -12071.8948 -40.2872 456655.2220 -21.5080 -18.3866 SMD 2607500 -18.6036 -4.96057 -20.7899 0 -0 32.2811 PRESSURE: 2607500 -11413.4 -328.445 -245.162 -328.445 -11832.7 -4.87271 -246.214 -10.9261 -12531.5 GPRESSURE: 2607500 374.721 -280.691 -199.489 -161.879 541.97 -253.855 -53.5791 -44.0241 -746.561 PRESSAVG: 2607500 573.303 -35.1499 -8.09801 -35.1499 492.514 -74.1795 -8.7194 -80.2636 -947.257 GPRESSAVG: 2607500 571.382 -29.2024 -8.96575 -36.9806 499.317 -80.3178 -15.6322 -84.1958 -953.075 ENERGY: 2607500 6353.7209 12128.6450 4999.3141 259.8615 -113360.4293 1295.7973 1.2387 0.0000 35013.1131 -53308.7385 306.7631 -88321.8516 -53118.8155 307.8058 -11925.8904 56.7100 456280.3520 39.5201 39.2079 SMD 2607600 -18.6506 -5.19996 -20.5724 0 0 -43.6494 PRESSURE: 2607600 -11757.3 -393.477 -366.706 -393.477 -12689.9 168.798 -365.817 160.07 -13086.3 GPRESSURE: 2607600 145.594 -118.198 -269.325 -261.751 -161.872 83.2095 -310.887 46.3748 -1297.21 PRESSAVG: 2607600 525.424 -39.8679 -6.01719 -39.8679 483.418 3.37636 -8.58008 -4.10963 -1009.33 GPRESSAVG: 2607600 526.201 -47.8362 1.739 -40.3423 482.681 -1.98394 1.25829 0.584159 -1015.77 ENERGY: 2607600 6362.7926 12270.3734 5000.5827 245.6945 -113252.2688 1082.7855 2.0239 0.0000 35029.9517 -53258.0646 306.9107 -88288.0163 -53076.9763 308.2089 -12511.1857 -437.8287 456564.1291 -0.1623 -2.2946 SMD 2607700 -18.6534 -5.30282 -20.4402 0 0 -89.9032 PRESSURE: 2607700 -11148.1 -383.317 -324.794 -383.317 -11677.4 328.144 -327.516 323.582 -12277.5 GPRESSURE: 2607700 1106.28 -163.91 -205.009 -235.02 775.834 298.723 6.53968 216.059 -498.551 PRESSAVG: 2607700 515.5 -137.544 -4.54593 -137.544 536.176 -3.78917 -2.84319 -10.3497 -1109.52 GPRESSAVG: 2607700 519.969 -134.469 -16.7163 -129.707 530.039 9.70194 -6.03997 -14.3753 -1098.96 ENERGY: 2607700 6419.1098 12088.4890 5045.8393 235.0058 -113492.2592 1453.4679 0.8194 0.0000 35000.6267 -53248.9013 306.6537 -88249.5280 -53062.2389 307.5644 -11701.0133 461.1887 457056.6084 -19.2803 -16.3166 SMD 2607800 -18.76 -5.09635 -20.4347 0 0 -92.1691 PRESSURE: 2607800 -11983.3 -157.55 -235.664 -157.55 -12313.9 392.553 -227.505 387.518 -13445.7 GPRESSURE: 2607800 247.73 -201.931 -329.782 -41.6182 201.754 94.8233 -77.4892 24.3861 -1381.82 PRESSAVG: 2607800 465.715 -57.6199 33.987 -57.6199 425.747 64.8742 34.6952 59.4282 -912.486 GPRESSAVG: 2607800 456.537 -60.0523 34.7872 -62.6265 432.433 54.1157 33.2696 63.7985 -917.479 ENERGY: 2607800 6394.9393 12083.0750 4975.7449 255.0183 -113511.0129 1312.2627 2.4197 0.0000 35256.7270 -53230.8260 308.8975 -88487.5530 -53043.5228 308.1460 -12580.9775 -310.7775 457478.8459 -7.0083 -9.5028 SMD 2607900 -18.8985 -5.3212 -20.6067 0 0 -32.752 PRESSURE: 2607900 -11890.8 163.297 176.12 163.297 -11936.3 -85.0011 184.427 -88.9418 -13400 GPRESSURE: 2607900 524.329 -3.31793 43.0785 102.402 297.08 -291.537 54.1058 101.609 -1036.76 PRESSAVG: 2607900 411.855 -56.6916 -52.5731 -56.6916 583.523 -7.79268 -44.2947 -14.5732 -1130.71 GPRESSAVG: 2607900 416.969 -63.3273 -52.0127 -59.9688 581.214 1.07915 -46.0039 -15.6111 -1128.29 ENERGY: 2607900 6405.0613 12276.1070 5046.8737 242.8278 -113469.2041 1367.1708 4.4997 0.0000 34948.8033 -53177.8604 306.1997 -88126.6638 -52997.5387 308.7668 -12409.0639 -71.7836 457958.2465 -45.1112 -43.3684 SMD 2608000 -19.147 -5.69368 -20.5383 0 0 -56.8576 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2608000 -11669.1 -232.564 43.2293 -232.564 -11495.7 104.18 57.4076 95.3975 -13117.3 GPRESSURE: 2608000 636.257 -174.234 68.0776 -169.486 603.442 272.007 -58.0497 36.4605 -978.333 PRESSAVG: 2608000 510.138 -80.5499 8.66215 -80.5499 573.674 -75.9902 14.4897 -77.9563 -1050.24 GPRESSAVG: 2608000 509.418 -60.694 14.8793 -92.3439 570.095 -87.0536 21.662 -68.5059 -1052.75 TIMING: 2608000 CPU: 30934, 0.0230161/step Wall: 30934, 0.0230161/step, 29.7355 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2608000 6440.1409 12221.5804 4978.6121 226.0611 -113717.2486 1520.3560 2.8265 0.0000 35155.4478 -53172.2236 308.0102 -88327.6714 -52989.5788 308.1899 -12094.0314 87.1221 456687.5936 11.1906 8.9204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2608000 WRITING COORDINATES TO DCD FILE AT STEP 2608000 WRITING COORDINATES TO RESTART FILE AT STEP 2608000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2608000 FINISHED WRITING RESTART VELOCITIES SMD 2608100 -18.8818 -5.71399 -20.6609 0 0 -14.6115 PRESSURE: 2608100 -11500.1 104.361 -52.4567 104.361 -11563.5 483.635 -55.0132 487.844 -13153.5 GPRESSURE: 2608100 752.259 153.012 -12.1171 -88.0552 577.092 321.786 -24.3467 270 -1069.11 PRESSAVG: 2608100 531.176 -95.4504 -116.264 -95.4504 517.552 157.53 -102.753 152.347 -964.338 GPRESSAVG: 2608100 535.412 -101.105 -116.03 -86.0824 512.492 162.966 -106.801 137.14 -970.67 ENERGY: 2608100 6421.9727 12243.5744 4980.5757 262.9510 -113727.4972 1436.5934 2.3519 0.0000 35225.8139 -53153.6644 308.6267 -88379.4783 -52968.0767 308.9701 -12072.3701 86.7465 457391.4848 28.1301 25.7449 SMD 2608200 -18.7149 -5.11434 -20.8886 0 -0 64.1126 PRESSURE: 2608200 -11675.4 12.7888 -123.91 12.7888 -11261.4 -155.9 -123.363 -158.463 -12431.4 GPRESSURE: 2608200 644.316 17.0071 20.2552 71.8645 840.959 -230.639 -91.324 -300.639 -613.383 PRESSAVG: 2608200 529.827 -36.9997 -36.4313 -36.9997 496.966 16.9675 -39.7375 16.151 -996.24 GPRESSAVG: 2608200 524.435 -38.8462 -34.7052 -40.7342 510.364 19.3481 -46.691 23.641 -993.85 ENERGY: 2608200 6448.0284 12132.8084 5031.6473 260.1890 -113514.4638 1335.4530 0.8022 0.0000 35229.1695 -53076.3662 308.6561 -88305.5356 -52894.9638 309.2036 -11789.3946 290.6308 457407.9016 10.1844 13.6497 SMD 2608300 -18.6337 -5.24012 -20.8104 0 -0 36.6048 PRESSURE: 2608300 -12062.7 130.84 -307.663 130.84 -11824 -41.5667 -308.462 -42.6678 -13007.9 GPRESSURE: 2608300 306.033 -37.476 -326.672 154.189 29.5355 -206.601 -141.505 -79.684 -1416.33 PRESSAVG: 2608300 457.977 -59.1896 25.1554 -59.1896 500.511 16.9351 26.562 14.5383 -986.079 GPRESSAVG: 2608300 453.022 -57.2634 24.2912 -59.8746 499.969 14.9195 32.8765 16.2541 -987.677 ENERGY: 2608300 6359.2664 12220.1193 5029.8524 275.8172 -112973.9955 945.2197 1.1922 0.0000 35044.3784 -53098.1500 307.0370 -88142.5284 -52908.6891 308.5297 -12298.1704 -360.2540 458098.1634 -9.1969 -11.5623 SMD 2608400 -18.9687 -5.5416 -20.6075 0 0 -34.2289 PRESSURE: 2608400 -11124.6 -130.262 -424.854 -130.262 -11052.3 220.256 -417.468 207.132 -12159.3 GPRESSURE: 2608400 1102.2 -82.4643 -197.734 -111.892 1032.89 106.41 -294.303 12.3887 -531.924 PRESSAVG: 2608400 467.274 21.7587 22.3987 21.7587 557.961 6.94259 25.0361 -3.11698 -1033.23 GPRESSAVG: 2608400 471.546 17.4567 15.8834 20.666 547.45 -0.718356 30.1323 -2.23124 -1036.56 ENERGY: 2608400 6286.0011 12337.1011 5049.1356 264.5820 -113405.0872 1416.8565 1.2584 0.0000 34989.4543 -53060.6981 306.5558 -88050.1524 -52879.5374 307.8969 -11445.4278 534.3871 456711.7246 -2.6639 -5.8532 SMD 2608500 -18.4498 -5.33706 -20.4079 0 0 -103.895 PRESSURE: 2608500 -11714.4 -35.5392 -162.815 -35.5392 -11290.1 254.045 -153.123 251.801 -13394.8 GPRESSURE: 2608500 525.244 -193.797 97.0833 -33.7159 804.372 -4.32586 159.301 62.6147 -1388.03 PRESSAVG: 2608500 492.654 -58.4513 45.9957 -58.4513 569.463 122.029 64.6092 108.252 -1043.17 GPRESSAVG: 2608500 499.126 -59.4063 54.1179 -53.1591 579.065 128.006 65.9596 102.333 -1037.92 ENERGY: 2608500 6366.8534 12216.2145 5080.4743 235.5869 -113164.7779 1116.2103 1.5312 0.0000 35174.4982 -52973.4090 308.1771 -88147.9072 -52781.7307 309.4534 -12133.0803 -19.4716 457835.5934 6.3165 13.4249 SMD 2608600 -18.0216 -4.6247 -20.8535 0 -0 50.5374 PRESSURE: 2608600 -11278.7 -49.874 59.2072 -49.874 -11700 70.7071 67.7559 75.0257 -13000.3 GPRESSURE: 2608600 680.743 -155.525 189.377 -126.922 683.617 -133.533 234.945 79.6143 -980.538 PRESSAVG: 2608600 494.013 -43.1115 133.952 -43.1115 534.397 83.1749 143.54 84.968 -1072.76 GPRESSAVG: 2608600 490.389 -43.5895 129.882 -40.2246 524.339 85.5937 133.277 77.1405 -1071.83 ENERGY: 2608600 6268.3852 12194.7681 5069.0008 261.8652 -113149.5578 1182.6634 1.3027 0.0000 35217.3004 -52954.2721 308.5521 -88171.5725 -52771.1807 308.2158 -11992.9903 127.9406 456694.4278 -14.7847 -19.0331 SMD 2608700 -17.9853 -4.5045 -21.0689 0 -0 125.038 PRESSURE: 2608700 -11199.4 47.3234 -390.349 47.3234 -11096.8 71.1227 -389.712 76.2354 -13044.3 GPRESSURE: 2608700 691.575 -96.2856 -165.334 -26.9018 910.328 144.557 -161.593 -56.1047 -1102.98 PRESSAVG: 2608700 587.473 -32.4851 -9.5301 -32.4851 622.107 48.0214 -5.85125 49.1147 -1153.94 GPRESSAVG: 2608700 579.03 -29.9804 -2.5667 -44.9152 621.154 43.3531 -14.5417 59.0073 -1144.49 ENERGY: 2608700 6432.7438 12364.2818 5045.2960 269.0965 -113312.6635 1128.1417 0.4479 0.0000 35080.2052 -52992.4505 307.3509 -88072.6557 -52810.9392 308.5502 -11780.1819 166.3069 457187.2772 18.5454 18.5648 SMD 2608800 -18.2797 -4.76349 -20.2829 0 0 -148.373 PRESSURE: 2608800 -11344.9 157.863 -50.8437 157.863 -11007.6 92.132 -48.6361 93.4911 -13010.1 GPRESSURE: 2608800 688.153 56.2526 67.3919 -71.9603 758.115 40.3541 47.1496 -128.536 -1111.76 PRESSAVG: 2608800 569.934 -72.8912 13.1558 -72.8912 492.825 80.0148 14.2145 84.4277 -1106.04 GPRESSAVG: 2608800 589.285 -72.5284 -5.68864 -57.5664 501.864 87.0167 31.3967 76.873 -1104.16 ENERGY: 2608800 6293.3069 12180.1033 5035.9345 267.1380 -113194.0208 1125.4905 0.1713 0.0000 35227.8866 -53063.9897 308.6448 -88291.8764 -52873.7320 308.3273 -11787.5321 111.5031 456684.4482 -14.4260 -4.3356 SMD 2608900 -18.0511 -5.24132 -20.3486 0 0 -125.901 PRESSURE: 2608900 -11574 -129.793 76.4448 -129.793 -11663.6 212.739 72.0261 217.774 -13160.3 GPRESSURE: 2608900 544.396 -90.1769 11.8523 -158.768 628.481 18.3627 -94.748 23.4969 -1036.35 PRESSAVG: 2608900 575.679 -52.9149 49.9559 -52.9149 613.665 17.5822 49.5143 21.7591 -1147 GPRESSAVG: 2608900 566.958 -53.2088 56.8333 -52.1946 614.214 16.2528 25.4441 23.165 -1147.12 ENERGY: 2608900 6363.5376 12239.5260 5090.8059 251.0354 -113525.7488 1242.9221 0.7199 0.0000 35321.3108 -53015.8911 309.4634 -88337.2019 -52830.0889 309.0693 -12132.6447 45.5088 455470.9081 14.1161 11.3514 SMD 2609000 -18.1026 -5.43781 -20.8792 0 -0 58.0906 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2609000 -11345.4 -778.879 141.775 -778.879 -11965.1 78.123 126.491 85.3105 -13428.7 GPRESSURE: 2609000 1004.97 -386.648 92.2268 -495.878 563.827 144.027 65.4778 -39.8169 -919.225 PRESSAVG: 2609000 694.753 -118.161 38.5485 -118.161 476.983 94.637 28.3586 99.9602 -1094.63 GPRESSAVG: 2609000 693.948 -120.934 49.2187 -121.843 479.399 97.5436 44.6386 103.04 -1106.33 TIMING: 2609000 CPU: 30957.1, 0.0230334/step Wall: 30957.1, 0.0230334/step, 29.7515 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2609000 6357.7405 12247.5579 5047.7088 240.2696 -113369.7059 1228.4234 1.7908 0.0000 35301.6312 -52944.5837 309.2909 -88246.2149 -52757.9815 309.8301 -12246.3853 216.5245 455938.3466 25.7021 22.3377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2609000 WRITING COORDINATES TO DCD FILE AT STEP 2609000 WRITING COORDINATES TO RESTART FILE AT STEP 2609000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2609000 FINISHED WRITING RESTART VELOCITIES SMD 2609100 -18.0468 -5.45358 -21.0104 0 -0 103.299 PRESSURE: 2609100 -11587.3 -206.217 152.012 -206.217 -11508.7 123.979 139.095 119.078 -13194.1 GPRESSURE: 2609100 545.903 224.019 88.6769 65.8973 856.97 10.9855 0.896544 -17.4959 -906.699 PRESSAVG: 2609100 561.716 -104.105 72.6044 -104.105 477.046 116.556 59.4102 116.74 -1131.99 GPRESSAVG: 2609100 556.353 -103.182 69.7754 -106.403 473.314 117.277 53.8843 114.463 -1135.75 ENERGY: 2609100 6421.2352 12283.0499 4989.0264 241.5906 -113075.2770 1022.9271 0.6449 0.0000 35121.7184 -52995.0845 307.7147 -88116.8029 -52816.5576 308.4182 -12096.7319 165.3912 456461.9699 -31.0749 -35.3605 SMD 2609200 -18.4741 -5.47231 -20.7681 0 -0 18.7945 PRESSURE: 2609200 -11836.3 53.4486 308.674 53.4486 -11754.6 -68.2571 293.609 -81.3289 -13579 GPRESSURE: 2609200 581.58 138.297 252.744 104.349 735.509 -103.347 -9.75986 -26.2827 -1096.9 PRESSAVG: 2609200 620.745 -86.9542 19.5073 -86.9542 494.799 26.8992 6.42465 18.6847 -1149.27 GPRESSAVG: 2609200 620.763 -87.6982 14.6524 -88.1367 491.917 24.5466 6.03947 20.6706 -1142.63 ENERGY: 2609200 6382.5581 12286.5692 5039.9774 252.7611 -113299.7391 1241.9692 1.1508 0.0000 35021.4773 -53073.2759 306.8364 -88094.7532 -52895.6551 308.8260 -12389.9347 73.3963 456088.6179 -11.2425 -9.9837 SMD 2609300 -18.5987 -5.51865 -20.5623 0 0 -53.0621 PRESSURE: 2609300 -12116.8 13.6883 515.138 13.6883 -12375.3 408.007 509.442 384.881 -13596.5 GPRESSURE: 2609300 332.427 119.875 577.229 43.3905 91.62 272.795 342.274 297.314 -1505.22 PRESSAVG: 2609300 698.17 -26.8337 2.59822 -26.8337 560.361 88.3877 -4.68396 69.4478 -1168.52 GPRESSAVG: 2609300 705.475 -22.8646 3.21693 -30.0549 557.763 80.9988 -2.10376 79.9998 -1171.41 ENERGY: 2609300 6397.7437 12143.4806 5021.7118 234.5954 -113001.9453 1022.4025 1.5829 0.0000 35086.7398 -53093.6885 307.4082 -88180.4283 -52902.4066 308.3162 -12696.2142 -360.3915 456860.3537 30.0049 30.6111 SMD 2609400 -19.0438 -6.00629 -20.7913 0 -0 26.1482 PRESSURE: 2609400 -11653.3 -311.675 299.387 -311.675 -11275.9 595.799 282.466 576.721 -13225.4 GPRESSURE: 2609400 450.089 -99.0264 211.466 -62.4332 896.456 357.395 127.575 300.151 -1001.04 PRESSAVG: 2609400 455.291 -27.2053 85.7423 -27.2053 457.223 122.364 88.4973 95.0218 -1053.41 GPRESSAVG: 2609400 448.389 -29.581 79.2395 -20.7566 461.111 124.289 96.0154 82.4596 -1050.76 ENERGY: 2609400 6415.9638 12121.9593 4987.4037 229.5934 -113388.8509 1361.5599 2.5996 0.0000 35205.5296 -53064.2417 308.4490 -88269.7712 -52879.9368 308.7876 -12051.5313 115.1686 455977.6466 -46.9655 -47.0867 SMD 2609500 -19.217 -6.39166 -21.0084 0 -0 101.221 PRESSURE: 2609500 -11405.7 20.289 83.2008 20.289 -10989.4 -5.42722 73.3562 -14.3285 -13014.9 GPRESSURE: 2609500 890.046 -179.07 14.5163 2.13696 1083.48 -51.2212 39.1848 -176.616 -932.335 PRESSAVG: 2609500 541.592 -52.8756 109.244 -52.8756 490.406 53.1896 96.3 40.4632 -1061.66 GPRESSAVG: 2609500 535.2 -63.5666 110.258 -58.491 488.025 52.6002 88.7186 44.7294 -1062.75 ENERGY: 2609500 6424.1892 12244.9731 5055.7965 235.3044 -113534.9774 1580.2710 0.9732 0.0000 34907.1170 -53086.3530 305.8344 -87993.4701 -52907.8271 309.0243 -11803.3055 347.0621 456237.7394 -9.8872 -13.1746 SMD 2609600 -19.1794 -6.12907 -21.272 0 -0 192.466 PRESSURE: 2609600 -11503.9 59.4685 52.7809 59.4685 -11144.4 390.034 62.1198 375.556 -12787.4 GPRESSURE: 2609600 613.512 145.41 60.8673 8.41477 535.737 469.867 -9.28526 289.323 -1037.31 PRESSAVG: 2609600 401.159 -108.228 150.991 -108.228 561.625 79.483 153.186 64.6216 -1111.41 GPRESSAVG: 2609600 409.578 -99.0986 163.468 -111.933 556.912 75.2229 149.617 65.9916 -1105.62 ENERGY: 2609600 6448.8547 12084.3350 5018.4646 245.3971 -113528.7452 1385.0673 0.9732 0.0000 35223.1151 -53122.5382 308.6030 -88345.6533 -52944.1927 308.9724 -11811.9189 37.3137 456219.2543 -49.5417 -46.3778 SMD 2609700 -18.8224 -5.58096 -21.4203 0 -0 243.631 PRESSURE: 2609700 -11786.4 -314.612 140.059 -314.612 -11564.8 -19.566 134.776 -28.1185 -12995.6 GPRESSURE: 2609700 485.098 8.48572 126.285 -36.3305 538.162 -78.0279 95.1351 152.547 -1110.73 PRESSAVG: 2609700 494.937 -23.9295 161.533 -23.9295 568.11 114.926 158.781 108.405 -1105.69 GPRESSAVG: 2609700 502.831 -16.4141 152.256 -19.113 578.856 131.2 171.961 98.4998 -1111.67 ENERGY: 2609700 6325.4814 12098.7841 5034.3786 225.3926 -113277.1115 1209.2184 0.5382 0.0000 35248.3295 -53134.9885 308.8239 -88383.3180 -52949.5927 308.6555 -12115.5787 -29.1559 456929.2945 -14.2140 -9.9929 SMD 2609800 -18.6703 -5.42395 -21.2515 0 -0 184.63 PRESSURE: 2609800 -11963.1 -202.192 410.91 -202.192 -11861.3 48.7444 404.92 52.3467 -13193 GPRESSURE: 2609800 527.393 -124.53 196.25 1.36713 658.524 -23.8476 516.313 3.81039 -943.909 PRESSAVG: 2609800 426.621 -0.552752 173.964 -0.552752 617.293 69.1752 171.411 59.4047 -1025.76 GPRESSAVG: 2609800 426.514 -1.25248 177.442 1.35015 623.085 61.1447 169.083 67.2187 -1021.71 ENERGY: 2609800 6357.1337 12272.4007 5012.5690 245.7071 -113223.5747 1072.5694 0.6565 0.0000 35134.8292 -53127.7091 307.8295 -88262.5382 -52938.6088 308.5728 -12339.1507 80.6694 456523.7138 6.0505 9.2965 SMD 2609900 -18.9923 -6.16514 -20.812 0 -0 31.6013 PRESSURE: 2609900 -11238.3 245.088 187.976 245.088 -11734.2 427.086 191.648 419.874 -12978.5 GPRESSURE: 2609900 1121.71 214.587 89.1564 151.286 767.744 112.445 95.9656 195.752 -678.857 PRESSAVG: 2609900 502.609 -53.6596 -12.736 -53.6596 619.311 152.628 -5.05604 145.143 -1138.17 GPRESSAVG: 2609900 491.911 -65.7511 -8.72765 -42.8967 608.681 147.093 -13.5514 152.78 -1138.3 ENERGY: 2609900 6312.3526 12240.2181 4972.5443 253.3166 -113352.5288 1289.1454 1.7214 0.0000 35226.4870 -53056.7435 308.6326 -88283.2305 -52868.0106 309.2636 -11983.6747 403.5325 456853.1241 -5.4155 -12.5678 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2610000 -19.2649 -6.52609 -20.9696 0 -0 86.0228 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2610000 -11758.3 -27.5815 153.013 -27.5815 -12354.9 156.243 157.706 147.455 -13101.7 GPRESSURE: 2610000 219.296 105.701 215.301 -27.3661 92.0946 22.158 46.496 186.032 -1119.04 PRESSAVG: 2610000 604.446 52.2691 61.0586 52.2691 425.268 170.901 72.0065 162.223 -1150.57 GPRESSAVG: 2610000 606.789 61.18 58.3759 30.7465 427.17 171.969 73.7781 158.189 -1161.68 TIMING: 2610000 CPU: 30980, 0.0229638/step Wall: 30980, 0.0229638/step, 29.6551 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610000 6362.4621 12315.1231 5028.5612 232.4431 -113283.4414 1207.1823 1.8925 0.0000 35054.3877 -53081.3894 307.1247 -88135.7772 -52894.4285 308.5481 -12404.9688 -269.2182 456510.0629 -40.2869 -42.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2610000 WRITING COORDINATES TO DCD FILE AT STEP 2610000 WRITING COORDINATES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART VELOCITIES SMD 2610100 -19.0601 -6.22875 -21.9161 0 -0 414.468 PRESSURE: 2610100 -11512.7 58.1126 -163.267 58.1126 -12182.2 -21.0932 -172.906 -18.3686 -13515.2 GPRESSURE: 2610100 401.514 125.061 -78.7802 81.0325 145.464 -141.243 -186.101 -21.4196 -1513.31 PRESSAVG: 2610100 655.65 42.1217 -15.5551 42.1217 519.41 40.4281 -10.4549 30.1345 -1137.3 GPRESSAVG: 2610100 652.02 35.9015 -10.028 46.958 514.789 42.6105 -14.2456 27.0438 -1128.16 ENERGY: 2610100 6384.9597 12151.7661 5010.8359 240.6220 -112774.3759 885.5228 0.7364 0.0000 35023.8182 -53076.1148 306.8569 -88099.9330 -52890.3405 308.0706 -12403.3585 -322.1091 457475.0820 12.5869 12.8834 SMD 2610200 -18.9843 -5.69198 -21.3344 0 -0 212.04 PRESSURE: 2610200 -11716.5 -282.69 -108.417 -282.69 -11659.8 351.851 -77.0281 331.488 -13765.5 GPRESSURE: 2610200 511.681 32.3717 -171.482 -122.811 444.381 87.9564 -15.728 35.3251 -1735.69 PRESSAVG: 2610200 657.254 2.22341 -6.88777 2.22341 502.296 -27.7279 3.4925 -36.1328 -1215.52 GPRESSAVG: 2610200 657.375 0.766256 -8.74844 6.38124 504.027 -29.6953 9.66987 -33.615 -1221.4 ENERGY: 2610200 6461.2007 12326.5398 4955.0005 243.7594 -113269.5966 1110.4653 1.5028 0.0000 35086.3146 -53084.8135 307.4045 -88171.1281 -52901.7153 307.4241 -12380.6145 -259.8758 457213.8481 -18.6554 -19.9992 SMD 2610300 -18.5008 -5.61999 -21.7873 0 -0 369.051 PRESSURE: 2610300 -11709.5 69.3893 -76.5632 69.3893 -11125.8 -76.2797 -88.1837 -76.5659 -13306.4 GPRESSURE: 2610300 584.308 -3.822 -50.2934 -74.2529 734.497 24.8649 -221.801 -183.631 -1282.38 PRESSAVG: 2610300 537.588 60.0352 14.1587 60.0352 554.347 59.5813 10.3589 60.1655 -1203.31 GPRESSAVG: 2610300 539.661 56.3841 6.56912 51.2376 555.446 62.849 19.7113 62.2623 -1201.65 ENERGY: 2610300 6369.9826 12153.0850 5012.5380 260.7215 -113253.7597 1169.6967 1.3404 0.0000 35296.6445 -52989.7509 309.2472 -88286.3954 -52805.2240 308.5657 -12047.2627 12.1427 456685.9201 -37.1243 -35.5151 SMD 2610400 -18.4646 -5.39793 -21.4752 0 -0 260.275 PRESSURE: 2610400 -11779 261.93 -71.7216 261.93 -11661.5 -200.47 -76.7981 -200.79 -13009.8 GPRESSURE: 2610400 687.684 253.525 8.92609 39.3749 831.739 -255.947 -37.4852 -229.244 -983.608 PRESSAVG: 2610400 577.743 6.24208 77.9172 6.24208 525.526 -40.7259 70.7925 -39.0843 -1094.77 GPRESSAVG: 2610400 585.286 2.78891 86.3994 20.4747 529.226 -36.0757 63.8799 -49.2066 -1089.13 ENERGY: 2610400 6444.7173 12187.9781 5040.6352 227.3156 -113255.4775 1243.4341 0.8022 0.0000 34945.1611 -53165.4341 306.1678 -88110.5952 -52984.9516 308.5810 -12150.0656 178.6048 456642.6808 2.8321 8.4617 SMD 2610500 -18.104 -5.39708 -21.3428 0 -0 213.925 PRESSURE: 2610500 -11809.2 311.071 -172.829 311.071 -11614 -66.1812 -178.637 -68.6927 -13268.8 GPRESSURE: 2610500 855.791 207.867 -173.275 -39.1338 913.447 -100.188 -43.9475 -44.4276 -1038.52 PRESSAVG: 2610500 462.55 54.2705 -97.4839 54.2705 678.337 11.4021 -99.5701 8.73388 -1147.7 GPRESSAVG: 2610500 454.172 60.2732 -106.008 49.0488 678.565 12.632 -107.777 13.6676 -1148.49 ENERGY: 2610500 6388.9113 12273.1777 5052.2972 234.7943 -113791.3940 1427.9636 1.2007 0.0000 35327.5673 -53085.4819 309.5182 -88413.0492 -52904.1014 308.4481 -12230.6748 243.5721 455088.7033 -2.2708 -5.2516 SMD 2610600 -18.144 -5.27289 -21.4942 0 -0 266.168 PRESSURE: 2610600 -12206.8 141.546 199.901 141.546 -11686.1 -177.468 189.983 -169.27 -13637.6 GPRESSURE: 2610600 258.142 92.126 216.991 -23.6414 657.816 -186.333 75.0389 -253.409 -1380.65 PRESSAVG: 2610600 490.313 29.9041 52.4633 29.9041 731.509 -122.492 43.6431 -117.819 -1233.97 GPRESSAVG: 2610600 493.747 39.8943 61.3514 20.719 721.466 -129.769 37.4272 -108.75 -1240.4 ENERGY: 2610600 6293.7791 12141.8380 5060.7395 234.9677 -113320.5147 1194.1218 1.3631 0.0000 35280.1166 -53113.5888 309.1024 -88393.7054 -52925.1123 308.4250 -12510.1722 -154.8976 456367.7214 -4.0492 -8.3974 SMD 2610700 -18.2269 -5.26275 -21.6233 0 -0 310.671 PRESSURE: 2610700 -12096.9 443.346 96.0338 443.346 -11330.4 7.00209 95.324 1.10096 -13024.1 GPRESSURE: 2610700 487.194 151.748 -96.1296 158.285 866.896 -52.3255 69.252 40.0394 -961.548 PRESSAVG: 2610700 474.872 -3.92051 48.6726 -3.92051 747.919 -17.5681 41.9051 -16.9881 -1197.24 GPRESSAVG: 2610700 473.513 -9.0633 34.4298 -7.43283 745.641 -17.3431 55.9265 -28.9643 -1196.63 ENERGY: 2610700 6425.9486 12415.4005 5075.1009 223.7198 -113429.0318 1206.9965 0.9223 0.0000 35059.2448 -53021.6983 307.1673 -88080.9431 -52843.1427 308.8764 -12150.4722 130.8475 456673.2667 8.5165 7.5079 SMD 2610800 -18.4285 -5.17812 -21.7048 0 -0 338.653 PRESSURE: 2610800 -12361.8 268.877 112.034 268.877 -11278.4 -151.09 110.569 -156.42 -13605.8 GPRESSURE: 2610800 111.193 155.58 5.10524 174.423 576.448 -112.337 60.9006 -70.7184 -1381.85 PRESSAVG: 2610800 533.251 94.5791 -26.1764 94.5791 644.215 -39.4427 -28.2487 -45.3256 -1195.72 GPRESSAVG: 2610800 524.69 90.3694 -26.017 106.529 648.043 -37.1681 -24.7638 -47.6768 -1188.45 ENERGY: 2610800 6328.3871 12160.9341 5030.9029 238.8073 -113356.6795 1120.0223 1.1252 0.0000 35369.3705 -53107.1302 309.8844 -88476.5007 -52910.9213 308.5492 -12415.3529 -231.4041 456955.7333 -6.0857 -5.2404 SMD 2610900 -18.9649 -5.77464 -21.3991 0 -0 232.078 PRESSURE: 2610900 -11378.1 88.1148 40.3052 88.1148 -10890.3 -168.077 34.9207 -174.326 -13315.1 GPRESSURE: 2610900 859.897 65.8763 61.1454 -0.266515 929.212 -86.5142 -84.3852 -246.787 -1393.82 PRESSAVG: 2610900 496.391 52.4158 -40.8688 52.4158 704.904 18.5852 -36.3191 7.33763 -1227 GPRESSAVG: 2610900 507.035 59.6565 -29.645 48.6805 709.667 18.0324 -39.2039 13.953 -1237.94 ENERGY: 2610900 6444.1055 12194.7783 4983.8576 255.4224 -113437.4057 1241.6845 0.4074 0.0000 35219.1957 -53097.9543 308.5687 -88317.1499 -52913.6519 309.6175 -11861.1355 131.7622 456569.9233 -8.5676 -7.0799 SMD 2611000 -19.0786 -6.11735 -21.4467 0 -0 248.272 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2611000 -11817.8 -100.891 -98.8399 -100.891 -11627.1 114.872 -99.0752 116.506 -13546.2 GPRESSURE: 2611000 396.715 -105.28 -34.353 -70.1846 578.646 -119.429 -88.374 -31.9184 -1439.14 PRESSAVG: 2611000 487.11 -35.4584 18.7612 -35.4584 717.849 -2.43223 19.7038 -7.58408 -1280.03 GPRESSAVG: 2611000 480.9 -37.1402 15.2439 -32.6824 721.814 -4.32804 19.2835 -11.9482 -1269.37 TIMING: 2611000 CPU: 31002.9, 0.0229043/step Wall: 31002.9, 0.0229044/step, 29.5721 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2611000 6390.4527 12232.0200 5004.4425 234.9664 -113047.5248 1056.8725 0.7562 0.0000 35089.6760 -53038.3384 307.4339 -88128.0144 -52847.9729 308.6112 -12330.3422 -154.5944 457636.4112 -25.0241 -22.2171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2611000 WRITING COORDINATES TO DCD FILE AT STEP 2611000 WRITING COORDINATES TO RESTART FILE AT STEP 2611000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2611000 FINISHED WRITING RESTART VELOCITIES SMD 2611100 -18.9003 -5.85049 -21.0519 0 -0 110.771 PRESSURE: 2611100 -11964.3 -333.295 176.227 -333.295 -11567.1 -37.559 175.188 -43.8487 -13566.8 GPRESSURE: 2611100 306.558 -163.297 177.681 -124.551 700.602 -137.173 145.848 -101.385 -1205.84 PRESSAVG: 2611100 457.8 -105.982 -36.1608 -105.982 817.325 -32.7157 -41.2701 -37.5873 -1280.83 GPRESSAVG: 2611100 459.468 -102.745 -28.2288 -102.766 811.182 -37.9698 -54.3954 -28.4224 -1279.26 ENERGY: 2611100 6423.7953 12184.4062 4992.1011 249.2637 -113414.1298 1267.6456 1.7419 0.0000 35167.1929 -53127.9831 308.1131 -88295.1759 -52942.0978 308.7146 -12366.0300 -66.2251 457126.8790 -1.9020 -2.8712 SMD 2611200 -18.8017 -5.99147 -21.1209 0 -0 134.42 PRESSURE: 2611200 -12221.6 -464.055 201.104 -464.055 -11467.9 -3.86484 196.265 -17.0032 -13106.6 GPRESSURE: 2611200 322.475 -317.497 130.792 -162.016 724.882 -12.566 144.438 21.2688 -1119.94 PRESSAVG: 2611200 517.321 -96.6274 -76.1756 -96.6274 696.788 -81.2822 -79.0355 -96.4843 -1203.12 GPRESSAVG: 2611200 517.974 -91.6521 -89.4048 -99.4092 700.798 -71.2866 -71.0025 -98.0794 -1209.72 ENERGY: 2611200 6354.1438 12350.2495 4980.1288 270.8030 -113382.1105 1254.9366 1.5199 0.0000 35058.9229 -53111.4060 307.1645 -88170.3289 -52918.9387 309.1931 -12265.3459 -24.1945 456689.8152 3.6638 3.0172 LDB: ============= START OF LOAD BALANCING ============== 31015.2 LDB: ============== END OF LOAD BALANCING =============== 31015.2 SMD 2611300 -19.1701 -6.29202 -21.3081 0 -0 199.093 PRESSURE: 2611300 -11735.1 -153.833 -32.781 -153.833 -11221 78.4907 -38.3515 60.9922 -12664.3 GPRESSURE: 2611300 874.895 -143.664 -169.433 -98.3439 975.531 113.286 -156.109 68.3416 -724.121 PRESSAVG: 2611300 541.072 -41.7198 -46.2473 -41.7198 652.605 -98.8587 -51.0582 -116.331 -1202.3 GPRESSAVG: 2611300 544.151 -59.9336 -44.6179 -48.8783 646.92 -109.73 -49.0454 -122.823 -1207.88 ENERGY: 2611300 6394.0501 12231.5349 4996.3835 261.2990 -113406.7348 1338.6666 2.2315 0.0000 35177.3466 -53005.2227 308.2020 -88182.5692 -52827.0978 308.5494 -11873.4461 375.4350 456511.5621 -2.8744 -5.6018 LDB: ============= START OF LOAD BALANCING ============== 31017.5 LDB: TIME 31017.5 LOAD: AVG 1.51709 MAX 1.5452 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23338 LDB: TIME 31017.5 LOAD: AVG 1.51709 MAX 1.5452 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23338 LDB: ============== END OF LOAD BALANCING =============== 31017.5 SMD 2611400 -19.1579 -6.18916 -21.4207 0 -0 237.865 PRESSURE: 2611400 -11884.3 -181.071 496.682 -181.071 -12056.3 -13.2854 496.038 -23.1746 -13620.6 GPRESSURE: 2611400 101.293 -219.616 261.05 -104.409 146.75 -134.22 64.9795 -34.6841 -1485.49 PRESSAVG: 2611400 457.798 -58.13 124.774 -58.13 641.64 -62.6496 124.602 -79.2361 -1126.6 GPRESSAVG: 2611400 464.823 -51.7737 125.28 -59.7552 636.088 -49.2503 132.211 -77.9025 -1124.45 ENERGY: 2611400 6455.1201 12392.1517 4976.6732 249.6591 -113182.3393 1107.7304 2.2978 0.0000 34999.5921 -52999.1148 306.6447 -87998.7069 -52810.3744 308.7794 -12520.3671 -412.4837 458241.0872 -9.0541 -7.8464 SMD 2611500 -18.7781 -6.05022 -21.0657 0 -0 114.198 PRESSURE: 2611500 -11561.2 -32.2866 60.5488 -32.2866 -11332.9 -167.006 59.4556 -180.703 -13684.6 GPRESSURE: 2611500 665.111 79.7421 -79.9486 126.719 774.413 -193.57 -65.2682 -272.257 -1302.29 PRESSAVG: 2611500 580.883 -107.652 70.4412 -107.652 661.78 -165.639 68.0329 -179.795 -1163.34 GPRESSAVG: 2611500 569.645 -101.767 78.367 -103.03 667.416 -172.005 59.7183 -175.707 -1157.76 ENERGY: 2611500 6360.1189 12193.9523 5062.3058 254.2010 -113472.2129 1300.1253 1.6374 0.0000 35275.7907 -53024.0815 309.0645 -88299.8723 -52839.4591 309.3715 -12192.8751 45.7464 457650.6942 26.4412 26.4330 SMD 2611600 -18.519 -6.02271 -20.9317 0 -0 67.2994 PRESSURE: 2611600 -11455.7 -217.717 518.824 -217.717 -11251 -185.386 516.558 -199.714 -13689 GPRESSURE: 2611600 810.502 -144.925 445.825 -61.6126 860.56 107.058 201.229 -104.856 -1367.02 PRESSAVG: 2611600 606.744 -36.7165 10.3149 -36.7165 560.94 -14.5435 6.5654 -31.4832 -1223.88 GPRESSAVG: 2611600 604.211 -39.5612 8.42688 -35.278 561.483 -10.8714 2.10441 -38.9721 -1221.34 ENERGY: 2611600 6388.3719 12109.8424 4996.0424 255.7150 -113313.0053 1214.0961 1.6087 0.0000 35344.1966 -53003.1322 309.6639 -88347.3288 -52820.0719 309.6827 -12131.8908 101.3459 456684.9026 -18.7333 -18.5476 SMD 2611700 -18.7489 -6.54315 -20.759 0 -0 6.93991 PRESSURE: 2611700 -11039 -52.2064 -208.922 -52.2064 -11954.8 61.3281 -208.513 38.1705 -13429.4 GPRESSURE: 2611700 926.507 59.6253 -43.2895 -131.887 147.291 111.335 -134.637 119.538 -1531.55 PRESSAVG: 2611700 734.852 -51.832 66.154 -51.832 560.719 -25.1792 65.5566 -41.4186 -1190.06 GPRESSAVG: 2611700 731.743 -46.9013 73.7022 -48.5815 566.809 -21.3581 54.9851 -35.6151 -1189.08 ENERGY: 2611700 6527.5999 12104.0584 5057.4806 228.8019 -113055.0772 1085.6821 1.8368 0.0000 35071.1278 -52978.4898 307.2714 -88049.6176 -52792.1401 308.5413 -12141.0573 -152.5855 457347.3820 35.1700 36.4906 SMD 2611800 -18.7777 -6.51666 -21.2542 0 -0 178.638 PRESSURE: 2611800 -11619.8 -608.464 -54.8981 -608.464 -10974.8 -492.158 -55.785 -515.82 -13104.8 GPRESSURE: 2611800 633.571 -422.86 109.596 -551.944 1136.47 -350.88 32.3928 -435.946 -897.721 PRESSAVG: 2611800 662.377 -149.559 75.6741 -149.559 593.27 -79.3822 77.865 -101.451 -1192.6 GPRESSAVG: 2611800 672.282 -150.689 67.111 -147.016 586.172 -89.2967 97.0507 -94.1281 -1191.92 ENERGY: 2611800 6345.7272 12180.2172 4984.2287 254.9650 -113341.4470 1233.0277 2.0277 0.0000 35410.7124 -52930.5411 310.2466 -88341.2534 -52744.0471 309.1055 -11899.8044 290.7743 456845.1281 21.0166 22.1782 SMD 2611900 -19.3302 -6.47199 -21.4766 0 -0 255.543 PRESSURE: 2611900 -11790.7 -226.993 231.276 -226.993 -11521.4 76.703 242.06 48.9017 -13211.8 GPRESSURE: 2611900 424.003 -85.0442 205.227 -20.2949 656.083 60.6228 -22.8181 -2.85527 -1138.9 PRESSAVG: 2611900 600.381 -96.7554 139.922 -96.7554 689.696 16.9996 138.625 -6.16192 -1250.76 GPRESSAVG: 2611900 601.157 -109.492 135.64 -102.318 688.911 18.7401 131.497 -16.5383 -1258.19 ENERGY: 2611900 6402.6529 12276.3277 4986.9395 230.1844 -113337.9681 1282.3812 1.9146 0.0000 35209.5184 -52948.0494 308.4839 -88157.5678 -52759.5024 308.2322 -12174.6535 -19.6046 457315.5639 13.1046 10.6244 SMD 2612000 -19.3166 -6.54516 -20.7347 0 0 -2.5286 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2612000 -11348 -48.1107 -78.3855 -48.1107 -11797.7 -38.3733 -74.3403 -59.9474 -13928.3 GPRESSURE: 2612000 406.984 -171.887 -151.041 31.9714 280.279 31.2673 -127.036 161.522 -1865.28 PRESSAVG: 2612000 634.973 8.28437 70.5726 8.28437 603.928 -8.6051 80.9642 -37.0138 -1252.61 GPRESSAVG: 2612000 624.809 12.0263 66.6074 9.50766 609.562 -8.41755 77.3704 -41.1982 -1251.95 TIMING: 2612000 CPU: 31025.9, 0.023025/step Wall: 31025.9, 0.023025/step, 29.7214 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2612000 6386.4535 12196.6029 4985.8911 240.1837 -113340.5195 1243.4460 1.4951 0.0000 35283.4395 -53003.0077 309.1316 -88286.4471 -52812.9304 308.7294 -12358.0245 -392.6707 456816.6580 -4.5684 -5.8580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2612000 WRITING COORDINATES TO DCD FILE AT STEP 2612000 WRITING COORDINATES TO RESTART FILE AT STEP 2612000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2612000 FINISHED WRITING RESTART VELOCITIES SMD 2612100 -19.1898 -6.60291 -20.6818 0 0 -21.2612 PRESSURE: 2612100 -11339.6 -327.997 218.462 -327.997 -11551.2 130.737 222.677 96.2991 -12723.6 GPRESSURE: 2612100 609.277 -350.507 106.417 -280.77 638.315 188.644 76.8989 258.762 -824.469 PRESSAVG: 2612100 588.499 5.67729 92.9236 5.67729 599.739 96.6263 99.3657 63.5266 -1206.59 GPRESSAVG: 2612100 589.809 12.3602 103.485 -1.12126 595.864 105.42 105.108 71.7813 -1200.9 ENERGY: 2612100 6324.4741 12366.8542 5017.3260 250.6135 -113262.0663 1113.0207 2.6772 0.0000 35196.4212 -52990.6794 308.3692 -88187.1006 -52806.0328 308.5699 -11871.4667 141.0410 456987.4400 -6.1173 -5.0748 SMD 2612200 -19.1174 -6.37271 -21.4969 0 -0 261.555 PRESSURE: 2612200 -11558.3 33.3978 172.128 33.3978 -11283 62.606 183.052 42.476 -13461.8 GPRESSURE: 2612200 696.543 7.03299 241.181 -51.8278 827.257 -135.712 130.346 -284.356 -1168.03 PRESSAVG: 2612200 667.2 -50.7719 201.703 -50.7719 477.623 80.9057 209.93 53.0768 -1263.3 GPRESSAVG: 2612200 672.78 -47.1341 201.443 -51.3332 479.945 67.4053 211.283 52.927 -1262.51 ENERGY: 2612200 6403.3971 12364.1906 5037.4109 251.8498 -113505.9472 1333.9664 2.5490 0.0000 35149.4868 -52963.0966 307.9579 -88112.5834 -52773.2916 309.3894 -12101.0524 118.5904 456537.6203 -39.4932 -36.5964 SMD 2612300 -19.4172 -6.60213 -21.4758 0 -0 253.875 PRESSURE: 2612300 -11488.7 112.578 34.9304 112.578 -11226.4 48.634 64.8049 19.1599 -13105.5 GPRESSURE: 2612300 662.278 40.0975 80.8584 45.6177 716.716 -44.3572 -67.1592 -111.991 -1061.18 PRESSAVG: 2612300 601.426 -53.0955 7.52509 -53.0955 607.907 19.7718 26.5517 -2.7982 -1257.79 GPRESSAVG: 2612300 600.187 -59.0175 3.59814 -57.2427 605.574 22.1051 30.0879 -9.01943 -1267.29 ENERGY: 2612300 6420.2672 12230.6874 5061.2861 267.5728 -113290.1091 1184.8309 3.3599 0.0000 35095.7965 -53026.3085 307.4875 -88122.1049 -52836.3623 309.1637 -11940.2161 105.9396 456691.9201 -16.1535 -20.5115 SMD 2612400 -18.9809 -6.77071 -20.2513 0 0 -171.861 PRESSURE: 2612400 -11590.9 -69.9044 -47.4443 -69.9044 -11804.9 269.968 -25.499 241.206 -13109.6 GPRESSURE: 2612400 460.484 -241.869 -4.43747 -2.19025 534.653 48.1452 71.29 145.185 -1257.62 PRESSAVG: 2612400 571.538 -92.7101 62.7298 -92.7101 606.404 13.6958 82.7904 -14.0588 -1234.37 GPRESSAVG: 2612400 567.596 -95.4381 70.2105 -81.0232 606.662 21.4422 69.0645 -21.0495 -1225.03 ENERGY: 2612400 6466.9201 12246.5698 5111.7334 252.3987 -113400.1193 1062.3709 3.2421 0.0000 35262.7697 -52994.1147 308.9505 -88256.8843 -52811.1361 309.2839 -12168.4644 -87.4935 456162.9259 -18.8089 -16.9233 SMD 2612500 -19.5283 -6.79484 -20.0637 0 0 -237.361 PRESSURE: 2612500 -11260.2 13.0518 145.52 13.0518 -11555.7 196.72 192.082 164.206 -12990.9 GPRESSURE: 2612500 705.312 -61.0137 185.789 61.1347 493.827 31.7451 284.085 -46.4263 -1192.69 PRESSAVG: 2612500 646.594 -87.8773 -30.0901 -87.8773 576.17 -20.2725 2.92584 -51.8832 -1260.05 GPRESSAVG: 2612500 648.56 -78.486 -35.4153 -97.5307 589.823 -16.6765 13.2169 -46.34 -1255.32 ENERGY: 2612500 6391.5552 12279.9108 5036.8391 247.5872 -113288.9572 1206.0338 2.6997 0.0000 35250.6089 -52873.7225 308.8439 -88124.3314 -52686.0759 309.3114 -11935.6024 2.1486 456165.7745 -12.4296 -5.6453 SMD 2612600 -19.1193 -7.05132 -21.2499 0 -0 174.344 PRESSURE: 2612600 -11274.9 -247.005 282.496 -247.005 -11341.7 38.7809 290.374 20.2761 -12718.1 GPRESSURE: 2612600 902.408 -250.406 211.107 -491.233 548.714 99.2074 178.455 106.113 -715.657 PRESSAVG: 2612600 642.958 -178.629 2.84405 -178.629 546.223 57.3128 27.2377 35.7639 -1117.39 GPRESSAVG: 2612600 648.332 -184.472 -9.96244 -178.198 535.374 56.375 39.4602 30.9923 -1121.29 ENERGY: 2612600 6287.7613 12364.2935 5017.1533 248.8276 -113453.8134 1248.7545 1.7184 0.0000 35480.3997 -52804.9052 310.8572 -88285.3048 -52618.2514 310.2652 -11778.2175 245.1553 456180.3502 23.9298 20.8069 SMD 2612700 -19.5408 -6.76391 -21.6605 0 -0 316.645 PRESSURE: 2612700 -11945.3 -123.907 31.6883 -123.907 -11758.3 83.192 63.631 53.177 -13634.2 GPRESSURE: 2612700 120.55 -169.963 168.797 -293.281 265.548 13.1417 243.671 156.588 -1349.38 PRESSAVG: 2612700 690.992 -193.541 60.9826 -193.541 552.66 78.2415 79.3979 54.5719 -1207.46 GPRESSAVG: 2612700 678.155 -185.764 68.7511 -194.754 556.693 75.57 70.3165 59.5514 -1202.62 ENERGY: 2612700 6440.4887 12331.5593 5046.8578 251.1622 -113292.4407 1091.3562 2.8789 0.0000 35325.6838 -52802.4539 309.5017 -88128.1377 -52611.7464 310.0179 -12445.9422 -321.0955 457977.1814 12.0637 10.7434 SMD 2612800 -19.2061 -6.37192 -20.873 0 -0 42.7464 PRESSURE: 2612800 -11521 -259.638 226.116 -259.638 -11706.5 29.2714 236.431 11.1711 -13934.3 GPRESSURE: 2612800 569.126 -237.691 271.27 -192.102 594.282 78.72 259.819 -89.2558 -1617.45 PRESSAVG: 2612800 664.567 -178.576 -9.43817 -178.576 557.547 -44.481 0.694283 -67.6478 -1197.28 GPRESSAVG: 2612800 667.819 -188.168 -1.03461 -168.885 566.951 -54.2904 2.56023 -59.8792 -1195.86 ENERGY: 2612800 6330.3913 12336.9004 5058.0168 244.8776 -113342.3032 1112.1450 2.0193 0.0000 35347.0042 -52910.9485 309.6885 -88257.9527 -52726.1924 310.5101 -12387.2774 -151.3466 456909.9872 8.2788 12.9714 SMD 2612900 -19.0671 -5.80319 -20.2658 0 0 -168.564 PRESSURE: 2612900 -11804.1 316.213 85.6866 316.213 -12155.7 -95.2164 105.579 -109.832 -13131.2 GPRESSURE: 2612900 386.488 53.6754 7.37684 58.7859 397.036 -112.213 11.2908 -160.449 -1195.58 PRESSAVG: 2612900 581.018 -124.223 38.3688 -124.223 572.666 20.8146 53.0567 2.10364 -1163.25 GPRESSAVG: 2612900 583.268 -124.587 45.4737 -121.138 567.807 22.8094 42.504 -0.875972 -1174.69 ENERGY: 2612900 6429.2458 12317.7248 5044.3320 265.1979 -113101.2991 986.2888 0.8009 0.0000 35152.4282 -52905.2806 307.9837 -88057.7088 -52722.9006 309.8769 -12363.6730 -137.3511 457250.6537 -3.1893 -7.8705 SMD 2613000 -18.8694 -5.27656 -20.6912 0 0 -21.1071 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2613000 -11660 -185.205 -83.5252 -185.205 -11742.2 53.7854 -50.4388 27.5092 -13354 GPRESSURE: 2613000 537.062 -108.472 -34.7895 -153.499 802.147 76.1215 207.145 96.3691 -1148.17 PRESSAVG: 2613000 627.831 -30.7023 80.7788 -30.7023 585.327 32.1069 100.009 15.554 -1154.33 GPRESSAVG: 2613000 630.273 -23.7462 68.5021 -34.1738 572.114 34.579 104.458 18.1032 -1152.28 TIMING: 2613000 CPU: 31049, 0.0230193/step Wall: 31049, 0.0230193/step, 29.7077 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2613000 6316.8562 12040.8278 5061.4624 244.6101 -113223.7889 1212.7163 0.7776 0.0000 35464.8809 -52881.6576 310.7212 -88346.5385 -52698.4405 309.1944 -12252.0699 63.6789 456977.9478 19.6093 16.7035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2613000 WRITING COORDINATES TO DCD FILE AT STEP 2613000 WRITING COORDINATES TO RESTART FILE AT STEP 2613000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2613000 FINISHED WRITING RESTART VELOCITIES SMD 2613100 -18.2421 -4.56319 -21.3653 0 -0 212.705 PRESSURE: 2613100 -11099.7 -159.905 91.1645 -159.905 -11579.2 35.9111 94.2732 27.3277 -13500.4 GPRESSURE: 2613100 950.386 -74.4666 73.5244 -69.7298 655.44 121.927 184.563 9.44014 -1169.76 PRESSAVG: 2613100 631.732 -65.7937 -30.3145 -65.7937 654.776 -69.955 -20.2154 -79.2637 -1288.39 GPRESSAVG: 2613100 631.881 -75.0201 -23.602 -64.4848 657.344 -74.3903 -29.7969 -74.6674 -1288.97 ENERGY: 2613100 6381.5593 12255.3485 4978.5391 258.2124 -113302.3233 1194.9318 1.1484 0.0000 35276.3885 -52956.1952 309.0698 -88232.5837 -52770.3758 309.5420 -12059.7803 145.3547 456706.0470 -0.6262 0.0840 SMD 2613200 -18.1984 -4.60285 -21.0571 0 -0 105.288 PRESSURE: 2613200 -10970.9 -199.32 -182.488 -199.32 -11406 142.527 -176.382 137.646 -14031.5 GPRESSURE: 2613200 933.27 -236.359 2.39502 -219.66 862.221 113.143 -247.955 102.451 -1599.6 PRESSAVG: 2613200 684.837 -138.206 54.2311 -138.206 609.295 43.7574 66.0764 26.2847 -1291.54 GPRESSAVG: 2613200 687.159 -129.299 34.8673 -139.411 614.461 47.3145 84.0197 24.2495 -1300.1 ENERGY: 2613200 6376.8060 12082.1624 5037.3234 251.3928 -113565.0756 1343.9144 1.3187 0.0000 35529.4488 -52942.7091 311.2869 -88472.1578 -52750.6760 309.7456 -12136.1252 65.2984 455835.4008 0.8651 0.5075 SMD 2613300 -18.6598 -5.02519 -20.967 0 -0 73.6595 PRESSURE: 2613300 -10950.4 -216.255 -139.034 -216.255 -11989.5 -216.644 -111.034 -223.152 -13788.8 GPRESSURE: 2613300 928.379 -60.2454 -141.388 -200.872 400.883 -224.084 -138.313 -76.5864 -1521.62 PRESSAVG: 2613300 744.606 -82.5894 53.997 -82.5894 642.741 -54.3322 69.3965 -58.7176 -1362.6 GPRESSAVG: 2613300 737.583 -83.4104 71.0801 -87.382 646.07 -52.3021 55.8617 -63.912 -1360.23 ENERGY: 2613300 6460.5455 12178.3847 5045.8731 258.8710 -113468.8232 1280.8969 1.8466 0.0000 35356.6227 -52885.7828 309.7727 -88242.4055 -52697.0873 309.8591 -12242.8692 -64.1203 455704.7253 8.2480 7.8092 SMD 2613400 -18.7529 -5.30417 -21.1341 0 -0 131.364 PRESSURE: 2613400 -11037.4 -90.6377 -66.341 -90.6377 -11114.6 -114.833 -54.9645 -112.259 -12880.1 GPRESSURE: 2613400 776.495 -47.2406 -25.1978 -87.7002 982.797 -42.3963 -3.82022 -61.3254 -1008.18 PRESSAVG: 2613400 591.237 -137.598 18.1459 -137.598 621.372 69.9555 37.7173 69.1061 -1280.87 GPRESSAVG: 2613400 589.814 -145.749 17.7991 -139.454 622.039 82.0825 46.4833 64.8677 -1281.73 ENERGY: 2613400 6323.2869 12223.6374 4966.4508 262.4484 -113393.0240 1260.6818 1.3397 0.0000 35442.2321 -52912.9469 310.5228 -88355.1790 -52721.9524 310.5048 -11677.3718 250.3717 455779.9702 -22.7549 -23.2931 SMD 2613500 -18.7614 -5.28649 -20.6637 0 0 -32.4229 PRESSURE: 2613500 -11543.6 -218.184 74.8333 -218.184 -11652.3 -66.3886 87.1201 -67.6959 -13411.5 GPRESSURE: 2613500 456.677 -49.7882 100.819 -127.061 392.781 -242.831 140.929 -95.1985 -1324.02 PRESSAVG: 2613500 560.377 -148.567 34.0932 -148.567 703.213 -19.8942 53.461 -22.0485 -1319.23 GPRESSAVG: 2613500 569.103 -147.783 36.3847 -132.848 688.882 -29.7526 42.1544 -19.9604 -1312.8 ENERGY: 2613500 6459.2336 12242.3127 4998.3144 253.7491 -113432.7172 1214.1176 0.9008 0.0000 35361.0679 -52903.0210 309.8117 -88264.0890 -52720.3226 310.2741 -12202.4980 -158.1859 455417.4369 -18.5461 -18.2721 SMD 2613600 -18.8894 -5.31592 -21.0158 0 -0 89.5725 PRESSURE: 2613600 -11368.5 -345.077 188.005 -345.077 -11495.3 228.927 221.359 217.969 -13323.5 GPRESSURE: 2613600 727.832 -222.759 84.2574 -202.978 583.088 371.029 194.7 205.467 -1276.6 PRESSAVG: 2613600 526.034 -85.8277 -18.5991 -85.8277 662.137 -138.196 12.55 -145.885 -1143.51 GPRESSAVG: 2613600 531.336 -84.6712 -25.423 -102.117 666.643 -142.604 13.1777 -147.327 -1149.13 ENERGY: 2613600 6355.9675 12150.7668 5054.1708 240.0363 -113413.8002 1351.2329 1.1719 0.0000 35329.7308 -52930.7233 309.5371 -88260.4540 -52744.6010 309.8408 -12062.4247 11.4412 455130.0254 14.8866 16.2834 SMD 2613700 -18.4065 -5.17686 -21.3503 0 -0 205.409 PRESSURE: 2613700 -11929.3 -282.982 -159.851 -282.982 -11389.6 -183.438 -150.804 -178.544 -12930.5 GPRESSURE: 2613700 190.307 -49.3719 -158.909 81.9763 833.042 -77.1489 -52.4312 -102.485 -897.502 PRESSAVG: 2613700 433.638 -139.587 -155.757 -139.587 704.575 -69.1429 -131.416 -73.847 -1150.7 GPRESSAVG: 2613700 434.229 -138.743 -153.535 -129.871 709.546 -67.8273 -123.737 -69.9123 -1153.77 ENERGY: 2613700 6499.7034 12355.7617 5022.1315 260.3404 -113464.3720 1318.2378 1.0690 0.0000 35178.0309 -52829.0973 308.2080 -88007.1282 -52642.2668 309.4856 -12083.1541 41.9489 455519.2596 -4.1614 -3.3304 SMD 2613800 -18.207 -4.90471 -21.1669 0 -0 141.367 PRESSURE: 2613800 -11559 -45.6221 180.376 -45.6221 -11457.2 -132.555 187.492 -122.798 -13234.3 GPRESSURE: 2613800 731.494 -24.251 152.114 82.3254 764.553 -54.0835 120.372 -116.339 -1050.79 PRESSAVG: 2613800 453.737 -0.609088 71.5017 -0.609088 712.222 -83.2187 81.197 -73.7169 -1203.8 GPRESSAVG: 2613800 453.551 6.96029 69.2936 -13.7614 710.648 -90.6174 78.3878 -71.7117 -1200.55 ENERGY: 2613800 6516.8961 12241.7367 5017.5316 241.0142 -113872.9444 1589.1892 1.0176 0.0000 35439.9734 -52825.5857 310.5030 -88265.5591 -52635.9247 309.6876 -12083.5011 148.4204 455249.6202 -12.6126 -12.1187 SMD 2613900 -18.3291 -4.75516 -21.4022 0 -0 222.739 PRESSURE: 2613900 -11766.7 -361.136 216.849 -361.136 -11461.3 3.8347 223.494 4.36392 -13024.8 GPRESSURE: 2613900 808.397 -373.386 24.8838 -244.007 593.679 18.8169 4.8156 107.289 -936.666 PRESSAVG: 2613900 573.808 -144.395 120.59 -144.395 675.905 -33.3457 134.235 -31.2554 -1161.79 GPRESSAVG: 2613900 569.701 -162.668 120.586 -123.532 670.142 -15.6007 128.083 -37.4406 -1154.86 ENERGY: 2613900 6429.8311 12213.7585 5025.2452 243.9989 -113387.6468 1326.0979 1.5529 0.0000 35287.4939 -52859.6684 309.1671 -88147.1623 -52669.1900 310.1377 -12084.2503 155.1368 456269.8627 29.3068 28.3292 SMD 2614000 -18.4256 -4.61518 -21.0662 0 -0 105.66 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2614000 -11899 29.9837 -125.074 29.9837 -11459.7 4.43099 -92.6184 -13.3495 -12721.8 GPRESSURE: 2614000 420.763 -55.5286 -110.232 -138.651 666.313 -108.104 -73.4129 -34.1258 -966.884 PRESSAVG: 2614000 423.234 -115.61 43.5523 -115.61 655.641 -78.7218 51.7881 -78.4869 -1158.44 GPRESSAVG: 2614000 429.022 -101.634 48.6143 -129.187 652.353 -87.7332 61.3648 -82.0275 -1160.76 TIMING: 2614000 CPU: 31072, 0.0229846/step Wall: 31072, 0.0229846/step, 29.6565 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2614000 6352.6220 12305.8370 4943.9912 264.4700 -113216.0647 1104.1914 1.6029 0.0000 35266.0106 -52977.3395 308.9789 -88243.3502 -52788.9024 308.9554 -12026.8318 40.0642 457158.4439 -26.5211 -26.4614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2614000 WRITING COORDINATES TO DCD FILE AT STEP 2614000 WRITING COORDINATES TO RESTART FILE AT STEP 2614000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2614000 FINISHED WRITING RESTART VELOCITIES SMD 2614100 -18.3024 -4.51633 -21.6298 0 -0 301.127 PRESSURE: 2614100 -12079.8 -531.772 12.9522 -531.772 -11068.5 -402.747 29.3191 -414.262 -13169.7 GPRESSURE: 2614100 -54.611 -299.41 -32.1922 -392.028 509.237 -81.8145 96.665 -322.012 -1188.56 PRESSAVG: 2614100 495.373 -194.326 -33.1507 -194.326 703.487 -34.8934 -10.5068 -48.9432 -1138.62 GPRESSAVG: 2614100 486.289 -189.298 -42.6771 -189.797 706.979 -31.0188 -13.1187 -50.7209 -1145.5 ENERGY: 2614100 6405.7623 12278.7030 5003.3062 256.1450 -113072.8243 1014.0174 1.2570 0.0000 35172.0408 -52941.5925 308.1555 -88113.6333 -52757.1063 309.7251 -12105.9752 -244.6433 457344.8623 20.0817 15.9241 SMD 2614200 -18.2971 -4.58968 -21.898 0 -0 393.932 PRESSURE: 2614200 -11857.5 -403.814 7.33467 -403.814 -11196.5 -657.825 14.722 -659.308 -13112.4 GPRESSURE: 2614200 112.71 -186.018 -59.5933 -330.193 710.769 -201.398 -162.179 -497.199 -1099.82 PRESSAVG: 2614200 421.346 -137.637 52.4066 -137.637 812.295 -66.576 63.0161 -72.1333 -1275.04 GPRESSAVG: 2614200 423.006 -147.638 48.7342 -136.806 814.771 -65.6113 60.4822 -58.4387 -1267.08 ENERGY: 2614200 6491.0944 12202.9039 5013.2439 244.3535 -113378.8121 1229.2996 0.9853 0.0000 35249.3077 -52947.6239 308.8325 -88196.9316 -52764.2980 309.6896 -12055.4539 -92.1135 457324.8498 -13.8000 -9.7684 SMD 2614300 -18.3024 -5.21401 -21.7357 0 -0 337.221 PRESSURE: 2614300 -11968.1 -233.133 13.0873 -233.133 -11350.8 -448.56 3.95134 -441.27 -12888.4 GPRESSURE: 2614300 264.459 -14.7148 -101.157 -66.6584 542.055 -237.009 -215.175 -199.554 -832.321 PRESSAVG: 2614300 400.618 -91.5465 60.6081 -91.5465 636.658 -196.694 53.037 -189.662 -1009.23 GPRESSAVG: 2614300 401.84 -74.4758 75.18 -91.4044 635.845 -198.828 60.6648 -188.51 -1012.26 ENERGY: 2614300 6421.8136 12235.1686 5005.5533 237.2558 -113260.1910 1087.5345 2.2627 0.0000 35312.5967 -52958.0058 309.3870 -88270.6025 -52772.8308 310.5329 -12069.1062 -8.6023 457422.9055 9.3474 8.4754 SMD 2614400 -18.5622 -5.16171 -21.5802 0 -0 282.856 PRESSURE: 2614400 -12647.1 -335.963 419.843 -335.963 -11419.6 45.3069 416.693 44.2427 -13392.2 GPRESSURE: 2614400 -8.13926 -155.516 274.184 -309.349 652.939 122.709 165.826 14.0508 -1394.12 PRESSAVG: 2614400 337.746 -144.846 89.0903 -144.846 652.067 -102.719 82.082 -99.8862 -1004.53 GPRESSAVG: 2614400 346.011 -166.203 90.6743 -147.775 655.618 -104.532 86.3091 -104.753 -1011.24 ENERGY: 2614400 6347.8351 12269.7041 4960.4575 259.6028 -113388.5885 1155.5223 0.7345 0.0000 35446.9981 -52947.7341 310.5646 -88394.7322 -52756.7052 309.3628 -12486.3198 -249.7747 458111.1030 -4.9067 -3.2045 SMD 2614500 -18.4187 -5.07595 -20.7154 0 0 -17.9427 PRESSURE: 2614500 -11988.5 -310.589 -93.0342 -310.589 -11869.4 -247.041 -87.2695 -242.603 -12954.2 GPRESSURE: 2614500 639.528 -254.878 150.632 -142.905 516.943 -256.657 -30.2506 -312.894 -892.773 PRESSAVG: 2614500 449.945 -102.202 101.109 -102.202 538.557 -39.6203 105.333 -40.2379 -980.827 GPRESSAVG: 2614500 442.19 -91.7326 97.8488 -90.4085 540.351 -48.0461 101.744 -41.4652 -979.612 ENERGY: 2614500 6326.0542 12366.4005 4970.1068 239.5223 -113198.0052 1043.8403 0.7560 0.0000 35329.5272 -52921.7977 309.5353 -88251.3249 -52732.4342 309.8237 -12270.6989 87.8994 457290.4633 2.5582 0.9764 SMD 2614600 -18.3662 -5.02627 -21.5987 0 -0 288.565 PRESSURE: 2614600 -12620.6 -93.6835 124.619 -93.6835 -12002.2 11.9102 131.694 16.5928 -13039.1 GPRESSURE: 2614600 98.1601 84.7686 22.2435 98.3109 349.369 8.30143 -85.3621 24.5866 -1105.99 PRESSAVG: 2614600 441.832 -116.66 164.421 -116.66 514.809 -16.1775 171.134 -10.9407 -920.525 GPRESSAVG: 2614600 442.137 -119.259 156.305 -129.203 512.452 -17.1187 175.652 -14.8644 -924.021 ENERGY: 2614600 6385.3592 12092.7928 4972.9853 253.9489 -113379.9639 1282.6789 1.2376 0.0000 35394.3706 -52996.5906 310.1035 -88390.9612 -52809.5441 308.9870 -12553.9588 -219.4868 457241.3486 12.0385 10.1894 SMD 2614700 -18.6283 -5.21542 -21.1422 0 -0 129.649 PRESSURE: 2614700 -12036.8 -452.181 524.093 -452.181 -11631.8 114.496 542.948 108.168 -12771 GPRESSURE: 2614700 163.438 -325.517 458.465 -350.302 269.664 162.845 278.097 89.0194 -878.874 PRESSAVG: 2614700 531.796 -99.4593 167.014 -99.4593 514.205 -34.8832 192.917 -43.3876 -978.145 GPRESSAVG: 2614700 527.378 -107.563 163.31 -98.6886 515.753 -20.0168 182.671 -44.0187 -977.33 ENERGY: 2614700 6328.4981 12282.8075 5035.2462 250.1344 -112861.2526 935.7935 1.0207 0.0000 35026.0009 -53001.7514 306.8760 -88027.7523 -52819.5797 308.6065 -12146.5340 -148.5907 457529.2036 22.6185 21.9339 SMD 2614800 -18.7653 -5.57259 -20.8633 0 -0 32.3998 PRESSURE: 2614800 -11388.1 -426.298 219.571 -426.298 -11094.1 75.2672 225.621 77.2871 -12315 GPRESSURE: 2614800 1026.64 -260.505 288.497 -255.343 982.082 3.0861 121.782 75.8313 -391.976 PRESSAVG: 2614800 519.681 -142.571 190.259 -142.571 518.23 -16.4276 206.304 -23.7816 -1093.62 GPRESSAVG: 2614800 527.946 -138.01 196.105 -146.299 520.19 -26.6039 201.181 -12.6148 -1089.56 ENERGY: 2614800 6329.7831 12268.0004 5082.4629 259.4574 -113680.6237 1514.6421 0.4505 0.0000 35231.5541 -52994.2732 308.6770 -88225.8272 -52811.7894 308.9596 -11599.0505 538.9139 454871.9922 -18.5702 -13.8066 SMD 2614900 -18.7523 -5.51128 -20.5076 0 0 -91.5101 PRESSURE: 2614900 -11998.8 -425.174 398.079 -425.174 -11856.5 243.259 407.318 240.298 -13554.9 GPRESSURE: 2614900 185.183 -176.55 245.726 -193.177 409.802 203.742 349.782 287.894 -1595.12 PRESSAVG: 2614900 450.053 -224.573 100.399 -224.573 600.841 -36.7681 104.275 -35.9186 -1051.23 GPRESSAVG: 2614900 446.346 -220.217 95.3745 -216.089 602.292 -30.8374 113.198 -41.2164 -1054.37 ENERGY: 2614900 6402.3107 12258.9152 5085.8775 250.7831 -113426.7605 1206.7336 1.2953 0.0000 35242.3847 -52978.4605 308.7719 -88220.8451 -52790.9897 310.2131 -12470.1006 -333.3798 456563.6787 -0.1128 -1.9115 SMD 2615000 -18.7268 -5.4313 -20.5989 0 0 -60.1414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2615000 -11646.9 -464.53 -152.492 -464.53 -11443.2 -9.79018 -138.714 -19.295 -13654 GPRESSURE: 2615000 658.932 -188.608 -133.866 -258.317 860.419 -28.3702 80.6868 -19.4729 -1399.83 PRESSAVG: 2615000 416.873 -220.137 67.5638 -220.137 666.018 9.87048 84.7316 0.402137 -1171.77 GPRESSAVG: 2615000 419.696 -214.164 68.4055 -227.544 665.485 4.64157 79.7406 -4.28295 -1167.54 TIMING: 2615000 CPU: 31095, 0.0230198/step Wall: 31095, 0.0230198/step, 29.6956 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2615000 6356.4929 12340.4459 5040.4280 258.9358 -113546.5412 1339.3119 1.0456 0.0000 35321.8706 -52888.0107 309.4683 -88209.8812 -52701.1289 309.6923 -12248.0053 39.8407 456074.5806 -29.6262 -27.4541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2615000 WRITING COORDINATES TO DCD FILE AT STEP 2615000 WRITING COORDINATES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART VELOCITIES SMD 2615100 -18.6083 -5.11482 -21.0625 0 -0 100.568 PRESSURE: 2615100 -12269 -213.068 -214.877 -213.068 -11654 -330.325 -175.13 -348.339 -13507.2 GPRESSURE: 2615100 178.415 -77.2143 -165.207 -18.2418 517.602 -107.013 58.4818 -182.003 -1389.03 PRESSAVG: 2615100 508.569 -99.127 147.251 -99.127 681.195 -128.71 164.575 -135.342 -1156.73 GPRESSAVG: 2615100 500.051 -104.681 148.602 -94.4798 679.726 -126.314 173.299 -139.11 -1150.81 ENERGY: 2615100 6289.6813 12381.3309 5014.3167 250.2313 -113433.2622 1241.9055 0.8461 0.0000 35335.1931 -52919.7573 309.5850 -88254.9504 -52733.1996 309.6109 -12476.7541 -231.0041 456470.6650 11.0118 9.6547 SMD 2615200 -18.4732 -4.92323 -20.8394 0 -0 22.7179 PRESSURE: 2615200 -11998.2 -97.8182 -127.873 -97.8182 -11274.2 -188.901 -85.2421 -200.504 -13064 GPRESSURE: 2615200 488.428 -73.2483 -116.33 -32.4442 1025.81 -45.8122 101.404 -6.41256 -797.868 PRESSAVG: 2615200 428.383 -159.292 -0.554695 -159.292 704.799 -166.827 18.2657 -167.179 -1106.99 GPRESSAVG: 2615200 439.16 -156.617 0.763993 -157.029 699.537 -159.633 17.4787 -166.643 -1113.15 ENERGY: 2615200 6341.9394 12359.4519 5043.4043 260.2636 -113791.2445 1560.4369 1.3856 0.0000 35351.8208 -52872.5418 309.7307 -88224.3627 -52693.7078 309.6053 -12112.1366 238.7911 456825.9800 8.7316 8.5164 LDB: ============= START OF LOAD BALANCING ============== 31107.3 LDB: ============== END OF LOAD BALANCING =============== 31107.3 SMD 2615300 -18.1506 -4.75312 -20.7104 0 0 -22.4562 PRESSURE: 2615300 -12021.9 32.3198 -47.7237 32.3198 -11440.3 -179.711 -39.9312 -176.909 -12896.7 GPRESSURE: 2615300 321.863 200.347 15.1579 85.1859 740.152 82.5074 56.506 -39.303 -720.029 PRESSAVG: 2615300 430.241 -68.3643 -52.7459 -68.3643 788.049 -188.395 -35.2857 -186.543 -1175.53 GPRESSAVG: 2615300 427.699 -68.3188 -51.6056 -73.079 789.566 -188.915 -39.1611 -176.335 -1178.53 ENERGY: 2615300 6338.3219 12343.4136 5076.3862 254.2719 -113451.3638 1350.7827 0.9805 0.0000 35176.8265 -52910.3806 308.1975 -88087.2071 -52727.0456 309.2767 -12119.6486 113.9954 456531.1039 14.2529 12.9117 LDB: ============= START OF LOAD BALANCING ============== 31109.6 LDB: TIME 31109.6 LOAD: AVG 1.52307 MAX 1.57608 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23872 LDB: TIME 31109.6 LOAD: AVG 1.52307 MAX 1.57608 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23872 LDB: ============== END OF LOAD BALANCING =============== 31109.6 SMD 2615400 -17.8637 -4.37216 -20.657 0 0 -41.3394 PRESSURE: 2615400 -11577.2 -17.9889 -225.738 -17.9889 -11325.9 -253.187 -206.922 -253.723 -13479.4 GPRESSURE: 2615400 451.162 -2.35557 -125.313 -120.412 855.368 -99.4947 -256.937 -127.867 -1180.69 PRESSAVG: 2615400 392.397 -87.3114 143.555 -87.3114 683.337 -170.256 164.66 -175.262 -1073.15 GPRESSAVG: 2615400 387.998 -87.5162 136.387 -86.2078 690.976 -171.17 163.992 -181.419 -1075.94 ENERGY: 2615400 6397.3886 12352.6217 5005.4727 279.2877 -113336.0314 1209.6290 2.0566 0.0000 35261.7097 -52827.8654 308.9412 -88089.5751 -52639.0473 309.5305 -12127.5079 41.9471 457268.3859 0.8597 1.0126 SMD 2615500 -17.7381 -4.48646 -20.8278 0 -0 17.6462 PRESSURE: 2615500 -11581.7 1.56407 78.593 1.56407 -11306.5 -231.954 93.7799 -231.051 -12823.3 GPRESSURE: 2615500 529.556 97.189 186.902 83.7625 1063 -162.498 114.345 -230.997 -854.377 PRESSAVG: 2615500 299.268 -95.1085 -78.8782 -95.1085 775.84 -86.0019 -51.4232 -98.1113 -1068.16 GPRESSAVG: 2615500 299.489 -89.4411 -73.4557 -99.0296 773.786 -94.3194 -45.2174 -96.0387 -1069.28 ENERGY: 2615500 6424.5176 12321.1566 5014.4851 259.6724 -113263.9059 1191.3109 2.1031 0.0000 35251.5256 -52799.1346 308.8519 -88050.6602 -52616.7360 310.1610 -11903.8092 246.0599 456236.3049 2.3178 1.3301 SMD 2615600 -18.0216 -4.8025 -21.194 0 -0 144.526 PRESSURE: 2615600 -11750.5 185.971 -415.478 185.971 -11481 -368.19 -410.236 -355.854 -12611.8 GPRESSURE: 2615600 623.562 93.6647 -207.672 162.214 837.928 -200.656 -310.981 -273.735 -544.183 PRESSAVG: 2615600 365.031 -89.6334 63.4832 -89.6334 634.205 -232.236 76.0896 -224.285 -1043.61 GPRESSAVG: 2615600 369.94 -96.9237 68.7348 -84.2479 633.515 -227.267 78.454 -230.957 -1043.56 ENERGY: 2615600 6410.7416 12424.0366 5063.3266 263.1166 -113488.8912 1186.1757 1.8307 0.0000 35329.8509 -52809.8126 309.5382 -88139.6635 -52627.9356 310.1103 -11947.7470 305.7690 455457.0897 -14.7904 -13.3680 SMD 2615700 -17.9264 -4.31432 -21.1119 0 -0 115.659 PRESSURE: 2615700 -12002.3 -250.778 55.8171 -250.778 -11851.6 94.1811 82.4859 83.4989 -13393.9 GPRESSURE: 2615700 182.712 -7.552 197.824 -200.758 745.637 -41.2556 93.813 -77.717 -1148.31 PRESSAVG: 2615700 212.144 -35.7013 54.6135 -35.7013 779.593 -31.7338 61.7937 -23.2002 -1061.63 GPRESSAVG: 2615700 200.919 -35.7447 45.9863 -35.7012 774.157 -28.5735 59.5959 -18.7623 -1055.38 ENERGY: 2615700 6498.1345 12385.1975 5022.3679 268.0457 -113713.0023 1252.3596 1.3973 0.0000 35549.4640 -52736.0357 311.4623 -88285.4997 -52553.9469 311.1580 -12415.9078 -73.3194 455292.7540 -23.2978 -26.7682 SMD 2615800 -17.8152 -4.4695 -20.5776 0 0 -70.3235 PRESSURE: 2615800 -12663.6 -26.3971 383.828 -26.3971 -11825.2 -83.0849 399.648 -78.8143 -13625 GPRESSURE: 2615800 -348.717 -136.686 325.102 87.2499 275.337 -70.9511 172.387 91.6123 -1698.86 PRESSAVG: 2615800 420.977 -25.1835 159.154 -25.1835 780.086 -69.5011 177.936 -71.4765 -1055.16 GPRESSAVG: 2615800 423.492 -19.3843 157.889 -31.9114 781.539 -65.4593 169.719 -75.8758 -1060.52 ENERGY: 2615800 6508.1156 12293.5351 5008.4257 252.4290 -113399.9737 1017.5762 1.1536 0.0000 35654.8454 -52663.8931 312.3856 -88318.7385 -52467.5945 310.7532 -12704.6023 -590.7457 456669.3392 48.6338 48.1698 SMD 2615900 -18.2838 -5.12828 -20.7548 0 0 -9.10907 PRESSURE: 2615900 -12111.7 -76.7062 305.445 -76.7062 -11473.9 46.7237 317.621 57.2285 -13247.4 GPRESSURE: 2615900 125.456 8.89349 272.009 26.0314 690.293 243.527 219.173 37.9255 -1283.44 PRESSAVG: 2615900 383.395 -105.96 156.15 -105.96 739.565 -101.167 172.294 -93.9826 -1080.68 GPRESSAVG: 2615900 390.153 -113.686 148.868 -100.235 745.028 -113.551 181.777 -98.2628 -1075.6 ENERGY: 2615900 6511.8289 12309.9437 5073.5315 254.5040 -113304.7296 1085.0703 1.2771 0.0000 35419.8875 -52648.6866 310.3270 -88068.5741 -52458.0684 310.7418 -12277.6601 -155.8987 456735.4783 14.0936 19.8610 SMD 2616000 -18.4766 -5.52629 -21.1105 0 -0 114.113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2616000 -11815.5 197.682 -43.0498 197.682 -11124.1 334.374 -38.9381 352.399 -12952 GPRESSURE: 2616000 505.062 188.735 54.295 138.147 613.001 173.987 45.6812 258.496 -1104.63 PRESSAVG: 2616000 359.359 -10.7321 131.178 -10.7321 763.122 46.7 135.828 60.5573 -1129.98 GPRESSAVG: 2616000 360.552 -8.58594 134.876 -12.7672 760.787 48.037 132.29 64.8193 -1129.96 TIMING: 2616000 CPU: 31118.2, 0.0231986/step Wall: 31118.2, 0.0231986/step, 29.9198 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2616000 6500.6536 12345.3373 5010.1210 255.2825 -113242.7558 1112.4243 1.1728 0.0000 35417.0284 -52600.7358 310.3020 -88017.7642 -52419.6483 310.7162 -11963.8838 4.4791 455942.2373 -2.5011 -2.8736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2616000 WRITING COORDINATES TO DCD FILE AT STEP 2616000 WRITING COORDINATES TO RESTART FILE AT STEP 2616000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2616000 FINISHED WRITING RESTART VELOCITIES SMD 2616100 -18.5172 -5.23724 -20.6585 0 0 -43.249 PRESSURE: 2616100 -11859.5 114.035 -223.122 114.035 -11139 335.172 -215.144 349.833 -13134.4 GPRESSURE: 2616100 400.469 92.4796 -89.5093 183.864 587.458 140.172 -156.468 111.193 -1060.32 PRESSAVG: 2616100 447.794 -38.458 -7.89676 -38.458 746.667 95.6449 -0.263168 109.138 -1126.73 GPRESSAVG: 2616100 447.236 -31.7981 0.276862 -41.8406 747.792 94.0579 -2.68759 114.593 -1126.48 ENERGY: 2616100 6441.4916 12376.7331 5063.4859 243.4432 -113686.9342 1416.7846 1.2476 0.0000 35553.3823 -52590.3658 311.4966 -88143.7482 -52402.7078 311.2752 -12044.2904 -24.1299 456406.3510 22.5761 22.8487 SMD 2616200 -18.427 -5.11137 -20.705 0 0 -27.439 PRESSURE: 2616200 -12142.2 -262.51 255.703 -262.51 -11353.9 362.273 255.993 369.545 -13148.2 GPRESSURE: 2616200 105.764 -312.677 110.377 -196.347 589.755 89.5847 102.297 29.6845 -1008.79 PRESSAVG: 2616200 323.645 -66.2962 -61.7973 -66.2962 699.741 73.7756 -47.6615 82.0538 -1007.86 GPRESSAVG: 2616200 323.886 -72.1484 -69.5901 -57.3115 707.066 75.7019 -41.8095 80.2467 -1007.4 ENERGY: 2616200 6425.6766 12458.9260 4970.0791 247.8923 -113347.7348 1082.8401 0.7358 0.0000 35483.8919 -52677.6930 310.8878 -88161.5849 -52492.4086 310.6942 -12214.7889 -104.4224 457086.5440 5.1759 7.8519 SMD 2616300 -18.3236 -5.05591 -20.6722 0 0 -39.2021 PRESSURE: 2616300 -12418.7 201.837 -11.9753 201.837 -11210.6 -25.4325 -18.5082 -14.0997 -13603.5 GPRESSURE: 2616300 230.799 161.964 45.1483 182.191 921.658 -341.927 -77.2266 -81.1716 -1382.71 PRESSAVG: 2616300 325.5 -86.3942 -30.2794 -86.3942 692.78 -10.3442 -36.4581 -0.748441 -1060.71 GPRESSAVG: 2616300 329.561 -93.0763 -24.1397 -86.0155 691.347 -4.86784 -45.8803 -0.599375 -1064.81 ENERGY: 2616300 6406.1313 12315.2649 5001.0262 257.4990 -113345.5278 1021.9876 1.0739 0.0000 35495.0590 -52847.4858 310.9856 -88342.5448 -52657.5740 310.7434 -12410.9324 -76.7520 455982.2374 -14.1447 -14.6330 SMD 2616400 -18.2018 -5.19962 -20.718 0 0 -23.621 PRESSURE: 2616400 -12181.8 -350.015 -52.7612 -350.015 -11546.5 352.64 -58.4208 362.972 -12871.4 GPRESSURE: 2616400 709.535 -249.521 129.001 -149.52 1056.67 35.5669 -69.559 12.2497 -746.847 PRESSAVG: 2616400 447.052 -88.6434 -59.7595 -88.6434 760.314 172.18 -68.4017 183.864 -1079 GPRESSAVG: 2616400 439.979 -85.749 -56.6515 -97.3598 756.918 172.543 -67.639 172.944 -1082.91 ENERGY: 2616400 6538.4174 12278.9724 4993.3436 224.1935 -113660.6587 1367.1622 0.5673 0.0000 35377.0721 -52880.9301 309.9519 -88258.0022 -52694.5411 309.7723 -12199.9086 339.7857 455827.9265 42.7881 37.9950 SMD 2616500 -18.0543 -5.00228 -21.2001 0 -0 143.501 PRESSURE: 2616500 -11991.9 -248.168 -96.3332 -248.168 -11187.6 267.654 -102.162 291.515 -12957 GPRESSURE: 2616500 417.075 -193.082 -106.966 -181.17 861.112 66.7789 -88.3749 193.885 -774.812 PRESSAVG: 2616500 342.037 6.36369 -74.2489 6.36369 683.057 164.917 -71.3557 173.111 -1104.63 GPRESSAVG: 2616500 331.09 11.2214 -81.003 -13.0146 678.894 155.338 -66.605 181.985 -1101.64 ENERGY: 2616500 6479.1222 12231.3447 5035.2363 242.4294 -113317.8240 1269.6114 1.9623 0.0000 35288.4064 -52769.7114 309.1751 -88058.1178 -52582.9895 309.3109 -12045.5093 167.7917 457362.2177 -26.5113 -30.5530 SMD 2616600 -18.0022 -5.20035 -20.689 0 0 -34.3819 PRESSURE: 2616600 -11252.2 -82.537 175.595 -82.537 -11018.4 -77.2735 164.314 -59.8337 -12849.9 GPRESSURE: 2616600 770.447 -285.619 75.682 -214.621 903.494 -157.119 222.097 -109.099 -700.118 PRESSAVG: 2616600 373.227 -13.7107 58.8623 -13.7107 695.742 146.398 49.1601 170.08 -1056.33 GPRESSAVG: 2616600 378.252 -21.4099 57.9674 10.5176 702.922 150.561 51.3674 176.646 -1057.44 ENERGY: 2616600 6340.3375 12277.9812 5023.1080 259.5101 -113547.5965 1321.9515 1.7254 0.0000 35442.3917 -52880.5912 310.5242 -88322.9828 -52692.1098 310.1568 -11706.8308 324.6077 456110.3200 4.2132 7.9129 SMD 2616700 -18.2099 -4.79974 -20.7181 0 0 -24.6235 PRESSURE: 2616700 -11639.1 336.539 -104.531 336.539 -11690.2 80.4976 -106.191 94.9753 -13349.7 GPRESSURE: 2616700 166.566 73.413 -42.0839 109.389 360.182 93.7992 53.7327 2.42193 -1200.68 PRESSAVG: 2616700 520.217 27.5646 135.917 27.5646 759.45 75.223 130.187 89.6212 -1209.98 GPRESSAVG: 2616700 521.218 31.7528 141.662 17.1227 755.434 82.0876 134.941 89.4323 -1203.16 ENERGY: 2616700 6532.1655 12250.7558 5073.4997 260.4568 -113317.6338 1134.6423 1.0232 0.0000 35189.7678 -52875.3227 308.3109 -88065.0905 -52692.8393 309.2145 -12226.3343 -224.6450 457608.4688 23.2291 24.4958 SMD 2616800 -18.2582 -4.61794 -20.8348 0 -0 15.5659 PRESSURE: 2616800 -11722.2 355.732 -180.195 355.732 -10812.5 238.714 -160.045 229.715 -12958.3 GPRESSURE: 2616800 412.515 187.28 -27.6274 248.322 684.553 185.891 6.17849 268.927 -1324.59 PRESSAVG: 2616800 365.489 -32.8157 10.3216 -32.8157 678.358 30.7938 12.6576 44.4068 -1148.22 GPRESSAVG: 2616800 378.168 -27.8876 11.4212 -37.6061 676.592 20.7386 5.5623 43.2779 -1158.18 ENERGY: 2616800 6483.5202 12256.1516 5055.8385 270.0301 -113069.4740 1078.9122 1.9474 0.0000 35065.7542 -52857.3197 307.2243 -87923.0740 -52681.0561 309.2773 -11830.9855 -75.8421 456924.7172 -34.7921 -34.4740 SMD 2616900 -18.1521 -5.03251 -21.2648 0 -0 164.586 PRESSURE: 2616900 -12014.9 76.9832 -136.529 76.9832 -11270.3 -6.38522 -147.028 6.14139 -13072.7 GPRESSURE: 2616900 479.486 96.4934 -273.992 156.613 539.52 -120.59 99.0931 -123.502 -1237.57 PRESSAVG: 2616900 347.502 -38.9589 35.5749 -38.9589 679.423 112.378 36.4332 113.73 -1058.89 GPRESSAVG: 2616900 352.79 -48.524 34.9353 -28.3409 673.989 112.86 38.9935 112.613 -1054.05 ENERGY: 2616900 6541.7199 12295.1278 4991.1550 247.2550 -113298.1740 1191.7834 1.6656 0.0000 35227.3880 -52802.0791 308.6405 -88029.4672 -52611.0478 309.5112 -12119.2836 -72.8544 456106.9919 -10.6565 -9.0898 SMD 2617000 -18.637 -5.00064 -21.3832 0 -0 205.397 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2617000 -11929 -84.3779 321.916 -84.3779 -11484 262.006 355.3 253.166 -12982.5 GPRESSURE: 2617000 533.986 60.4829 294.458 -23.5095 710.374 43.1555 173.648 -43.5159 -1140.22 PRESSAVG: 2617000 538.531 -24.3906 66.0222 -24.3906 628.027 -12.4791 63.1573 -0.444249 -1165.02 GPRESSAVG: 2617000 535.558 -26.902 60.1916 -20.0989 632.604 0.444174 66.7602 -3.74561 -1161.88 TIMING: 2617000 CPU: 31141.3, 0.0230942/step Wall: 31141.3, 0.0230942/step, 29.7787 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2617000 6401.3154 12284.2171 4994.0518 232.4717 -113125.0961 994.2703 1.6538 0.0000 35415.6986 -52801.4174 310.2903 -88217.1160 -52607.4698 310.0239 -12131.8414 34.7122 457457.0859 0.5107 2.0936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2617000 WRITING COORDINATES TO DCD FILE AT STEP 2617000 WRITING COORDINATES TO RESTART FILE AT STEP 2617000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2617000 FINISHED WRITING RESTART VELOCITIES SMD 2617100 -18.025 -5.41694 -20.8855 0 -0 32.1355 PRESSURE: 2617100 -12256.6 -56.9715 274.076 -56.9715 -11273.1 -158.928 278.326 -141.921 -13630.5 GPRESSURE: 2617100 17.3007 112.72 380.034 -127.05 738.764 -288.943 196.496 -69.9708 -1472.24 PRESSAVG: 2617100 552.23 61.271 44.7461 61.271 594.451 11.247 53.18 22.4138 -1070.3 GPRESSAVG: 2617100 535.074 66.4475 50.1683 51.0672 603.64 6.64286 47.4352 22.4886 -1062.66 ENERGY: 2617100 6432.4764 12347.9439 5015.4482 247.2347 -113161.7898 1074.3834 2.2154 0.0000 35222.1799 -52819.9079 308.5948 -88042.0878 -52637.2765 309.7560 -12386.6937 -238.7262 457501.3727 25.4607 25.3501 SMD 2617200 -17.6804 -5.17321 -20.8568 0 -0 21.8162 PRESSURE: 2617200 -11870.4 208.319 51.5544 208.319 -11608.5 -423.845 61.9683 -400.629 -13472 GPRESSURE: 2617200 597.514 15.5245 70.4981 71.3844 605.236 -112.842 249.36 -145.748 -971.865 PRESSAVG: 2617200 612.895 20.0516 108.428 20.0516 682.99 -6.53184 115.604 13.1053 -1265.84 GPRESSAVG: 2617200 616.377 21.4 111.9 12.4809 683.207 -9.32483 112.855 16.7487 -1271.22 ENERGY: 2617200 6455.6673 12296.9126 5070.4703 245.7490 -113422.4883 1282.4349 2.9099 0.0000 35127.1601 -52941.1842 307.7623 -88068.3443 -52760.0067 309.1723 -12316.9489 76.9614 455445.5561 10.0143 9.4540 SMD 2617300 -18.3327 -5.04217 -20.7003 0 0 -32.8883 PRESSURE: 2617300 -12279.6 399.523 -133.683 399.523 -12009.6 -133.468 -115.227 -110.302 -14268.4 GPRESSURE: 2617300 363.964 77.3655 -100.89 72.5012 293.015 -164.69 -213.28 -118.768 -1724.73 PRESSAVG: 2617300 651.699 -30.9556 23.5031 -30.9556 610.003 -106.396 39.0232 -83.3562 -1322.26 GPRESSAVG: 2617300 653.535 -31.6755 13.9069 -34.5084 608.854 -97.7768 49.3834 -92.6722 -1318.31 ENERGY: 2617300 6499.4667 12306.6143 4981.0142 247.7584 -113477.1247 1060.8551 2.6868 0.0000 35349.3455 -53029.3839 309.7090 -88378.7293 -52844.7025 309.5231 -12852.5364 -355.9159 455232.2101 -20.1864 -18.6394 SMD 2617400 -18.6435 -5.3122 -21.0207 0 -0 78.0604 PRESSURE: 2617400 -12297.9 525.051 151.572 525.051 -11321.2 -71.2352 162.785 -52.2099 -13559.7 GPRESSURE: 2617400 -37.6438 298.606 -17.3479 313.004 900.012 -42.3574 -79.4288 -112.859 -1275.2 PRESSAVG: 2617400 556.509 86.2442 3.78516 86.2442 664.373 -80.1724 17.6817 -56.2334 -1116.95 GPRESSAVG: 2617400 558.118 85.8303 13.2048 104.77 661.559 -88.5721 2.42398 -46.9648 -1124.63 ENERGY: 2617400 6449.5316 12253.3257 4978.7189 237.8190 -113231.7811 1090.3874 1.9432 0.0000 35191.5107 -53028.5446 308.3261 -88220.0553 -52845.0500 309.5227 -12392.9302 -137.6103 456246.7056 34.6428 31.6806 SMD 2617500 -18.2835 -5.63515 -20.4104 0 0 -134.297 PRESSURE: 2617500 -11874.7 584.912 -85.4798 584.912 -11410.9 -362.148 -79.6849 -354.309 -13279.5 GPRESSURE: 2617500 380.442 283.172 -198.966 351.918 977.42 -20.3442 55.7497 -275.918 -1305.88 PRESSAVG: 2617500 433.585 70.5217 39.8159 70.5217 760.955 -136.229 49.0909 -123.475 -1265.64 GPRESSAVG: 2617500 434.881 67.4201 38.2063 65.6196 762.153 -138.281 52.915 -128.928 -1267.63 ENERGY: 2617500 6323.2291 12443.4760 5007.4434 268.7973 -113126.2291 1010.3067 1.9247 0.0000 35215.4462 -52855.6056 308.5358 -88071.0518 -52669.0818 309.1311 -12188.3569 17.3283 456906.2441 -23.7012 -23.5328 SMD 2617600 -17.7062 -5.68615 -20.7145 0 0 -29.0214 PRESSURE: 2617600 -11684.4 126.042 34.1318 126.042 -10877 -190.492 42.3966 -175.652 -12821.1 GPRESSURE: 2617600 772.576 -149.45 -74.2176 211.979 1034.64 -253.012 -76.721 12.2187 -690.66 PRESSAVG: 2617600 409.142 -20.4471 11.2768 -20.4471 621.303 -174.068 18.5107 -164.648 -1107.55 GPRESSAVG: 2617600 402.138 -12.4493 1.54064 -25.7876 621.894 -167.05 27.6535 -158.977 -1103.75 ENERGY: 2617600 6417.7143 12129.2395 5035.0350 235.9277 -113550.0591 1453.8565 1.2264 0.0000 35212.7321 -53064.3276 308.5121 -88277.0597 -52880.4576 309.5477 -11794.1712 372.1845 455504.1705 -25.7032 -26.5726 SMD 2617700 -17.5814 -5.33541 -20.7529 0 0 -16.0041 PRESSURE: 2617700 -11818.9 -146.304 252.374 -146.304 -11340 -136.316 266.076 -116.839 -12881.2 GPRESSURE: 2617700 293.404 -74.1253 138.825 -87.6114 534.621 -311.248 249.222 -71.3377 -1012.51 PRESSAVG: 2617700 422.997 -0.204773 64.2483 -0.204773 681.339 -177.007 77.7687 -162.391 -1026.5 GPRESSAVG: 2617700 429.093 -0.895588 66.7331 3.05894 671.426 -182.071 73.5816 -160.757 -1028.28 ENERGY: 2617700 6303.9416 12368.6841 5024.6072 263.6600 -113319.2637 1192.2731 2.3502 0.0000 35104.7028 -53059.0448 307.5656 -88163.7476 -52865.6943 309.0367 -12013.3826 -61.4963 456762.3564 25.9435 24.0782 SMD 2617800 -17.7737 -5.14228 -20.5473 0 0 -87.7923 PRESSURE: 2617800 -11327 -450.972 3.41394 -450.972 -11608.8 -399.627 16.7221 -385.407 -13395.4 GPRESSURE: 2617800 759.599 -218.969 39.3643 -80.6246 881.141 -331.841 -153.874 -185.513 -1294.58 PRESSAVG: 2617800 503.511 -99.9725 -36.0555 -99.9725 762.641 -217.904 -22.1213 -197.315 -1210.58 GPRESSAVG: 2617800 502.85 -101.086 -32.2889 -94.2703 777.231 -213.612 -19.4358 -196.601 -1210.38 ENERGY: 2617800 6249.2223 12324.8292 4993.1034 238.7209 -113507.4214 1225.1757 1.2367 0.0000 35304.0212 -53171.1121 309.3119 -88475.1333 -52977.6669 308.8127 -12110.3783 115.3875 455862.8786 18.5250 23.2335 SMD 2617900 -17.4416 -5.50905 -20.8378 0 -0 12.799 PRESSURE: 2617900 -11415.4 235.484 45.711 235.484 -12061.4 -194.235 53.0529 -172.179 -13428.7 GPRESSURE: 2617900 763.876 161.619 37.8372 95.9782 338.918 -189.783 -28.6519 -28.8379 -1368.27 PRESSAVG: 2617900 544.487 -6.64781 -54.4986 -6.64781 652.532 -169.165 -45.2336 -152.458 -1093.33 GPRESSAVG: 2617900 545.848 -11.6265 -39.2515 2.63822 649.664 -162.375 -66.4149 -155.497 -1089.59 ENERGY: 2617900 6298.5832 12302.9202 4929.1522 238.8219 -113579.2343 1247.4457 1.3362 0.0000 35325.0511 -53235.9238 309.4961 -88560.9749 -53047.4405 308.9145 -12301.8166 -88.4920 456362.4716 34.5614 35.3070 SMD 2618000 -17.8021 -5.01199 -21.0416 0 -0 83.2192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2618000 -11956.4 -98.5421 190.089 -98.5421 -12148.1 -267.807 188.773 -251.118 -12953 GPRESSURE: 2618000 402.995 -300.563 41.0807 -194.233 368.571 -395.526 -2.45082 -56.3142 -1026.43 PRESSAVG: 2618000 555.629 24.982 62.6791 24.982 574.11 -228.905 65.9364 -211.21 -1139.82 GPRESSAVG: 2618000 556.882 22.7956 47.9842 3.62558 568.812 -244.476 71.321 -197.678 -1144.58 TIMING: 2618000 CPU: 31164.3, 0.0230739/step Wall: 31164.3, 0.0230739/step, 29.7461 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2618000 6399.4787 12145.9247 5005.0479 233.1834 -113133.0297 1096.7221 1.1105 0.0000 34993.3542 -53258.2081 306.5900 -88251.5624 -53078.0795 308.9276 -12352.4974 -84.9547 457303.0048 -3.3601 -6.2958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2618000 WRITING COORDINATES TO DCD FILE AT STEP 2618000 WRITING COORDINATES TO RESTART FILE AT STEP 2618000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2618000 FINISHED WRITING RESTART VELOCITIES SMD 2618100 -18.0349 -4.83387 -20.9932 0 -0 66.0791 PRESSURE: 2618100 -11572.3 -8.36247 411.719 -8.36247 -11939.5 -121.113 410.35 -115.682 -13150.9 GPRESSURE: 2618100 445.653 56.9493 213.744 88.6074 359.489 -188.5 225.753 -29.8699 -1134.68 PRESSAVG: 2618100 517.251 7.95103 110.577 7.95103 592.399 -43.8462 107.796 -31.9027 -1107.21 GPRESSAVG: 2618100 512.653 10.6112 105.915 10.1796 590.363 -38.7828 109.772 -42.5263 -1105.38 ENERGY: 2618100 6371.5677 12185.3644 4998.5662 244.8788 -113377.6966 1273.0515 1.1658 0.0000 34981.0282 -53322.0741 306.4820 -88303.1022 -53131.4553 307.8248 -12220.9065 -109.8467 456695.1352 0.8130 -0.7864 SMD 2618200 -18.2209 -4.87239 -21.2156 0 -0 143.004 PRESSURE: 2618200 -11971.4 -301.616 -60.1605 -301.616 -11746.7 -184.872 -59.9407 -179.168 -13198.4 GPRESSURE: 2618200 255.774 -155.352 -155.458 -295.684 638.181 -377.253 67.8958 -213.841 -1047.63 PRESSAVG: 2618200 467.324 -81.8179 77.7566 -81.8179 569.737 -52.9716 76.5565 -45.2639 -1113.42 GPRESSAVG: 2618200 475.887 -75.8698 83.9495 -79.4132 571.561 -49.6763 83.8449 -48.7012 -1111.41 ENERGY: 2618200 6386.0652 12086.0636 5020.6041 241.6155 -113464.7129 1276.5507 1.2401 0.0000 35193.5670 -53259.0067 308.3441 -88452.5737 -53078.2068 307.9946 -12305.5082 -51.2256 456168.4195 -25.4532 -21.3194 SMD 2618300 -18.2664 -5.4199 -20.5924 0 0 -73.8464 PRESSURE: 2618300 -11117.9 113.232 301.24 113.232 -11650.7 146.526 304.361 149.186 -13482 GPRESSURE: 2618300 746.709 -42.6561 68.8361 -45.3254 402.387 214.949 114.413 -38.8664 -1517.55 PRESSAVG: 2618300 691.449 -77.409 146.317 -77.409 559.81 -74.7344 146.417 -69.8718 -1241.61 GPRESSAVG: 2618300 685.62 -92.1501 149.575 -78.7274 564.161 -78.0918 149.718 -70.8011 -1247.65 ENERGY: 2618300 6330.2490 12302.9298 5056.2170 231.8130 -113424.4789 1207.7939 1.0480 0.0000 35072.3244 -53222.1037 307.2819 -88294.4281 -53042.3625 308.2962 -12083.5479 -122.8188 456852.0084 3.2168 0.7091 SMD 2618400 -18.3931 -6.00415 -20.5008 0 0 -106.041 PRESSURE: 2618400 -11325 -114.085 -86.4499 -114.085 -11307.8 -104.271 -86.7364 -105.068 -13485 GPRESSURE: 2618400 791.196 -6.41169 -101.783 -8.79631 578.654 87.0777 -26.657 -195.627 -1282.7 PRESSAVG: 2618400 615.917 -153.783 100.439 -153.783 626.835 28.526 101.542 27.9482 -1169.99 GPRESSAVG: 2618400 619.41 -145.212 94.9738 -154.186 621.176 30.4412 99.8388 41.2048 -1169.36 ENERGY: 2618400 6362.0689 12229.5551 5006.5223 251.2183 -113575.1593 1331.0390 1.1447 0.0000 35133.2336 -53260.3775 307.8155 -88393.6111 -53073.8945 308.5593 -12039.2431 29.0500 456965.3561 24.2534 23.7431 SMD 2618500 -18.4945 -6.27845 -20.879 0 -0 25.01 PRESSURE: 2618500 -11920.4 -30.1772 -60.5949 -30.1772 -11245.5 -382.728 -54.5537 -385.644 -13732.9 GPRESSURE: 2618500 441.335 6.03987 -108.385 -283.841 945.907 -228.3 58.8167 -185.169 -1540.47 PRESSAVG: 2618500 464.493 -72.8876 14.8458 -72.8876 646.726 -119.621 16.5879 -120.179 -1194.12 GPRESSAVG: 2618500 458.628 -61.2538 13.5861 -69.8995 648.296 -107.547 20.8142 -137.455 -1183.71 ENERGY: 2618500 6318.4849 12198.8745 5049.2146 267.3137 -113359.2978 1264.7090 0.7724 0.0000 34966.2704 -53293.6585 306.3527 -88259.9289 -53109.0227 307.6211 -12299.5926 -51.0759 457069.4230 -27.6334 -25.5968 SMD 2618600 -18.9225 -6.3301 -21.1192 0 -0 108.104 PRESSURE: 2618600 -11487.6 -164.671 -74.9098 -164.671 -11648.9 100.176 -58.8642 97.2547 -13254.1 GPRESSURE: 2618600 649.095 -92.4715 -114.48 -136.877 642.529 124.758 8.64934 -1.42831 -974.759 PRESSAVG: 2618600 357.464 -48.1371 17.8165 -48.1371 755.319 -168.381 29.2255 -168.518 -1085.19 GPRESSAVG: 2618600 360.026 -54.0619 20.3233 -52.3997 761.186 -174.641 21.4576 -162.113 -1087.04 ENERGY: 2618600 6336.1425 12160.8442 5057.9348 250.2469 -113405.0051 1213.2965 2.5077 0.0000 35148.0152 -53236.0173 307.9450 -88384.0325 -53055.0143 308.0433 -12130.2003 105.6219 456509.5405 9.1983 11.3914 SMD 2618700 -19.0999 -5.8693 -21.4236 0 -0 213.519 PRESSURE: 2618700 -12224.9 -440.616 -105.049 -440.616 -11393.7 48.3468 -61.2626 40.3983 -13432.8 GPRESSURE: 2618700 -188.098 -121.938 -48.3283 -151.862 921.959 -155.228 75.7827 55.5519 -1322.09 PRESSAVG: 2618700 374.252 -99.6666 103.704 -99.6666 729.298 10.7462 135.911 2.56273 -1100.3 GPRESSAVG: 2618700 377.146 -96.6602 99.2027 -93.2248 728.985 3.29134 143.653 6.55616 -1099.11 ENERGY: 2618700 6346.5393 12342.0591 5065.9815 253.8960 -113609.2933 1223.2356 2.2979 0.0000 35091.4824 -53283.8015 307.4497 -88375.2840 -53097.3448 308.3916 -12350.4772 -196.0761 456937.2451 1.0822 2.3390 SMD 2618800 -18.8593 -5.6474 -20.9193 0 -0 37.9658 PRESSURE: 2618800 -11307.4 -162.599 -117.694 -162.599 -11630.6 108.618 -103.646 110.384 -12568.9 GPRESSURE: 2618800 587.073 -32.5872 -66.5463 14.7583 825.46 -53.4052 -99.7785 -78.121 -776.323 PRESSAVG: 2618800 346.047 23.6991 56.6548 23.6991 707.693 -76.1448 79.143 -75.7294 -1114.07 GPRESSAVG: 2618800 342.774 5.90951 63.2436 24.3848 704.327 -77.42 72.417 -74.1616 -1113.54 ENERGY: 2618800 6289.8582 12151.0182 4991.7532 232.4788 -113620.2275 1436.6793 1.5034 0.0000 35155.9099 -53361.0265 308.0142 -88516.9364 -53179.8862 308.3577 -11835.6196 212.0701 457174.3116 -20.1108 -22.1469 SMD 2618900 -18.5833 -5.60575 -20.5289 0 0 -98.0066 PRESSURE: 2618900 -11698.6 -513.202 -8.3624 -513.202 -11730 48.2072 1.0161 55.74 -13237.1 GPRESSURE: 2618900 149.657 -314.177 -80.3483 -39.3766 592.123 -117.994 -68.5066 -132.788 -1320.1 PRESSAVG: 2618900 428.729 -110.218 25.0667 -110.218 680.216 -7.93347 38.7043 -3.14034 -1113.48 GPRESSAVG: 2618900 418.863 -91.9682 15.4972 -122.63 677.855 -9.9544 54.3976 -0.762474 -1115.99 ENERGY: 2618900 6369.5779 12225.5658 5011.3099 239.5187 -113652.8369 1318.2726 1.4296 0.0000 35136.6532 -53350.5092 307.8455 -88487.1624 -53161.9270 308.4856 -12221.9113 -192.7748 458193.9392 -1.5128 -6.4231 SMD 2619000 -18.2896 -5.20285 -20.5081 0 0 -105.574 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2619000 -11125 -303.505 101.871 -303.505 -11375 -29.1508 110.753 -26.6998 -13309 GPRESSURE: 2619000 992.622 -188.756 223.704 -48.2164 726.981 -75.3097 111.338 -75.0311 -875.319 PRESSAVG: 2619000 436.659 -171.236 38.0552 -171.236 635.489 85.0309 47.1421 89.2147 -1067.92 GPRESSAVG: 2619000 454.868 -174.166 51.5373 -167.146 640.253 92.3156 41.762 74.3037 -1076.5 TIMING: 2619000 CPU: 31187.4, 0.0230253/step Wall: 31187.4, 0.0230253/step, 29.677 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2619000 6370.8449 12328.4704 4995.7418 251.0409 -113758.2205 1440.2163 0.8253 0.0000 34964.4764 -53406.6045 306.3370 -88371.0809 -53229.0426 307.8338 -11936.3085 281.4279 457075.8163 1.4090 6.2066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2619000 WRITING COORDINATES TO DCD FILE AT STEP 2619000 WRITING COORDINATES TO RESTART FILE AT STEP 2619000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2619000 FINISHED WRITING RESTART VELOCITIES SMD 2619100 -18.2478 -5.2061 -21.0861 0 -0 94.8572 PRESSURE: 2619100 -11226.8 -51.4637 -201.002 -51.4637 -11717.7 -524.486 -197.52 -524.514 -13078.4 GPRESSURE: 2619100 918.481 -89.9917 -178.046 -83.0511 840.355 -375.999 -299.677 -263.292 -968.194 PRESSAVG: 2619100 432.765 -136.235 101.19 -136.235 609.291 -69.2325 109.633 -67.7217 -1005.3 GPRESSAVG: 2619100 425.07 -139.306 97.7157 -139.777 612.58 -64.3223 97.7062 -61.6995 -994.689 ENERGY: 2619100 6312.8497 12197.7426 5039.8267 278.9051 -113686.3053 1337.9827 0.6233 0.0000 35073.5924 -53444.7829 307.2930 -88518.3753 -53259.8479 307.2536 -12007.6279 263.5473 457218.3802 12.2518 14.3203 SMD 2619200 -18.2083 -4.60089 -21.3073 0 -0 171.362 PRESSURE: 2619200 -11507.4 -35.7618 -52.6915 -35.7618 -11416.5 -234.576 -41.6274 -249.873 -13342 GPRESSURE: 2619200 785.898 -216.019 94.0416 -148.036 892.304 -54.8888 -107.256 -115.749 -1153.21 PRESSAVG: 2619200 345.846 -111.639 81.654 -111.639 688.758 -47.2632 99.2142 -64.5988 -1102.88 GPRESSAVG: 2619200 345.31 -125.067 80.7254 -106.831 689.457 -56.8707 106.422 -62.882 -1103.97 ENERGY: 2619200 6332.4334 12124.4902 4990.6708 249.3198 -113757.2506 1391.6346 1.1526 0.0000 35155.8163 -53511.7328 308.0134 -88667.5490 -53325.0379 307.1431 -12088.6483 174.9988 457876.8193 -22.7591 -23.0684 LDB: ============= START OF LOAD BALANCING ============== 31199.6 LDB: ============== END OF LOAD BALANCING =============== 31199.6 SMD 2619300 -18.141 -4.44266 -21.438 0 -0 216.425 PRESSURE: 2619300 -12470.7 -122.028 286.026 -122.028 -11536.8 -81.2968 304.275 -86.149 -13731.3 GPRESSURE: 2619300 200.92 9.27251 191.097 -111.935 606.886 -160.377 214.493 -84.0329 -1444.62 PRESSAVG: 2619300 454.573 -167.532 90.2187 -167.532 742.582 -116.465 99.1994 -122.173 -1127.51 GPRESSAVG: 2619300 468.992 -160.578 89.1262 -163.105 731.824 -121.152 96.0827 -119.405 -1129.92 ENERGY: 2619300 6379.3324 12199.6427 5042.1580 254.6146 -113439.8496 1155.1739 1.1880 0.0000 35022.6573 -53385.0827 306.8467 -88407.7400 -53202.9737 307.2021 -12579.5900 -212.2706 457860.7664 23.2135 23.6320 LDB: ============= START OF LOAD BALANCING ============== 31202 LDB: TIME 31202 LOAD: AVG 1.51109 MAX 1.5541 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23104 LDB: TIME 31202 LOAD: AVG 1.51109 MAX 1.5541 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23104 LDB: ============== END OF LOAD BALANCING =============== 31202 SMD 2619400 -18.139 -4.47974 -21.3526 0 -0 186.401 PRESSURE: 2619400 -11869.4 94.9061 -110.345 94.9061 -11685.9 28.811 -96.8891 20.9581 -13216.1 GPRESSURE: 2619400 571.634 153.212 27.4188 -118.072 519.25 -101.878 94.2142 -107.306 -1063.82 PRESSAVG: 2619400 335.291 -7.56549 -59.4838 -7.56549 738.812 32.611 -48.3095 31.1802 -1109.31 GPRESSAVG: 2619400 330.355 0.0150741 -62.334 -10.3678 736.379 32.3459 -51.6537 24.8059 -1104.62 ENERGY: 2619400 6362.0463 12240.9038 4970.8783 247.9266 -113454.6397 1198.2575 0.7566 0.0000 35015.5773 -53418.2933 306.7847 -88433.8707 -53235.8836 307.7312 -12257.1676 9.0212 457573.6351 -11.7371 -12.6290 SMD 2619500 -18.3681 -4.89882 -20.9386 0 -0 42.2266 PRESSURE: 2619500 -12501.7 -86.5125 287.156 -86.5125 -11645.2 105.623 294.306 116.559 -13936.5 GPRESSURE: 2619500 -179.476 30.9121 212.438 -13.3811 293.973 62.5706 285.34 80.5763 -1732.39 PRESSAVG: 2619500 438.624 -22.4211 49.4303 -22.4211 521.255 26.8633 72.7316 17.6169 -934.68 GPRESSAVG: 2619500 432.253 -25.5666 46.3801 -19.9485 517.525 30.2112 81.8916 14.937 -940.232 ENERGY: 2619500 6360.0116 12380.8157 4958.8096 242.5952 -113448.7961 1134.5442 1.6611 0.0000 34996.8977 -53373.4610 306.6211 -88370.3587 -53191.3429 308.1868 -12694.4754 -539.2983 458077.5219 8.3998 3.1820 SMD 2619600 -18.0059 -5.22703 -20.7289 0 0 -30.9545 PRESSURE: 2619600 -11953.4 -18.9052 104.982 -18.9052 -11054.9 60.6705 108.946 67.0495 -12762.9 GPRESSURE: 2619600 580.762 -17.0681 -17.8067 70.4727 740.09 9.16671 65.5128 83.0461 -726.015 PRESSAVG: 2619600 381.65 -26.4775 33.5563 -26.4775 650.036 24.653 40.3183 32.4985 -986.016 GPRESSAVG: 2619600 376.847 -36.0715 35.9818 -23.6916 653.767 32.6047 40.0408 30.4861 -986.041 ENERGY: 2619600 6202.6207 12266.7718 4971.1901 240.9246 -113298.1750 1173.3858 0.6152 0.0000 35049.4991 -53393.1677 307.0819 -88442.6668 -53209.0686 308.3981 -11923.7376 198.2790 457187.0084 15.2233 14.8576 SMD 2619700 -18.2915 -5.57008 -20.6901 0 0 -44.7869 PRESSURE: 2619700 -12321.1 -199.098 -135.87 -199.098 -11323.4 -45.2476 -133.867 -32.7222 -12859 GPRESSURE: 2619700 401.703 -238.248 2.68806 -228.5 466.281 -316.36 -27.6322 -133.718 -905.801 PRESSAVG: 2619700 335.234 -65.5935 -12.1864 -65.5935 593.276 -41.0941 -8.5862 -30.1315 -1010.26 GPRESSAVG: 2619700 341.132 -59.9846 -5.53802 -69.7478 595.762 -61.2355 -18.1582 -15.5726 -1012.85 ENERGY: 2619700 6355.1755 12272.6421 4978.3610 253.6387 -113808.5818 1512.0682 0.5406 0.0000 35059.7083 -53376.4472 307.1714 -88436.1555 -53192.8646 307.8571 -12167.8314 -12.6055 456549.4251 -27.2491 -25.3199 SMD 2619800 -18.6628 -5.63917 -21.0618 0 -0 83.9954 PRESSURE: 2619800 -12498.5 -112.818 -29.2533 -112.818 -11800 -632.695 -28.9353 -622.022 -13460.4 GPRESSURE: 2619800 332.87 -226.409 66.5658 -84.2424 462.349 -358.125 198.692 -515.828 -999.596 PRESSAVG: 2619800 495.349 -62.4074 -49.2402 -62.4074 581.881 -223.809 -46.8038 -211.574 -1038.98 GPRESSAVG: 2619800 490.036 -66.1587 -45.8074 -63.9028 593.061 -202.996 -43.4896 -228.235 -1036.15 ENERGY: 2619800 6446.7713 12136.1552 5022.6751 237.4625 -113571.5703 1326.3846 1.5745 0.0000 35067.3646 -53333.1823 307.2384 -88400.5469 -53152.1991 308.3461 -12586.3126 -68.1257 456726.6848 12.7504 15.6493 SMD 2619900 -18.6198 -5.42053 -21.1981 0 -0 130.996 PRESSURE: 2619900 -12448.8 -531.359 -60.6537 -531.359 -11235.6 -223.009 -61.8048 -220.264 -13093.4 GPRESSURE: 2619900 22.6612 -399.098 -131.334 -325.613 685.521 -207.433 -149.476 -312.418 -894.893 PRESSAVG: 2619900 384.685 -11.8594 -18.4364 -11.8594 641.297 -86.3638 -5.98629 -87.9724 -995.568 GPRESSAVG: 2619900 384.244 -4.3846 -29.1166 -8.98768 628.761 -87.8402 -5.92515 -65.351 -999.502 ENERGY: 2619900 6326.1453 12202.4779 5000.9177 233.5550 -113241.2341 1078.8985 0.6984 0.0000 35076.1603 -53322.3809 307.3155 -88398.5412 -53136.8918 308.1918 -12259.2543 -62.2367 457207.1923 10.1379 4.5012 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2620000 -18.4797 -4.98771 -21.1806 0 -0 124.589 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2620000 -11523.8 -167.105 507.815 -167.105 -11414 -568.326 512.903 -563.711 -12301.2 GPRESSURE: 2620000 682.906 34.0519 263.875 -180.728 1101.94 -512.487 302.558 -629.395 -557.928 PRESSAVG: 2620000 302.683 -138.712 -75.402 -138.712 622.979 -153.562 -68.0081 -155.171 -997.54 GPRESSAVG: 2620000 309.766 -143.213 -70.7757 -128.737 631.756 -154.022 -66.5722 -162.38 -1003.3 TIMING: 2620000 CPU: 31210.4, 0.0230179/step Wall: 31210.4, 0.0230179/step, 29.6611 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620000 6217.0950 12170.4152 4969.9037 245.1306 -113600.3750 1493.1593 1.3367 0.0000 35152.3243 -53351.0102 307.9828 -88503.3345 -53157.8777 308.3045 -11746.3357 408.9734 456936.0393 -23.9594 -20.5919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2620000 WRITING COORDINATES TO DCD FILE AT STEP 2620000 WRITING COORDINATES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART VELOCITIES SMD 2620100 -18.5334 -5.17444 -21.0228 0 -0 69.4077 PRESSURE: 2620100 -11526.5 -153.324 -290.861 -153.324 -11250.7 -228.555 -279.832 -231.979 -13067.8 GPRESSURE: 2620100 528.157 -142.072 -236.034 -86.4773 946.258 -141.02 -208.815 -118.115 -906.275 PRESSAVG: 2620100 445.447 -49.8881 -17.812 -49.8881 619.492 -146.295 -10.0296 -147.562 -1151.57 GPRESSAVG: 2620100 448.34 -51.7885 -13.4295 -60.3458 622.762 -151.803 -10.3159 -153.972 -1148.12 ENERGY: 2620100 6228.1497 12258.8605 5015.8637 237.3058 -113639.3504 1428.2837 1.5612 0.0000 35163.9003 -53305.4254 308.0842 -88469.3257 -53123.9552 307.9139 -11948.3306 189.3798 457290.3224 -28.8783 -25.6730 SMD 2620200 -18.6659 -5.20937 -21.067 0 -0 84.4203 PRESSURE: 2620200 -11997.1 54.691 277.658 54.691 -11554.4 43.0946 291.999 27.2894 -14090.9 GPRESSURE: 2620200 264.234 -62.7625 26.6878 31.2554 592.629 -128.721 13.9913 -18.542 -1817.73 PRESSAVG: 2620200 489.437 40.7205 -16.7278 40.7205 712.095 -25.6294 -5.36448 -35.0782 -1235.18 GPRESSAVG: 2620200 484.162 43.6393 -20.3827 38.1765 701.818 -25.2328 -0.582892 -29.0826 -1227.9 ENERGY: 2620200 6305.6565 12033.3483 5009.8232 249.0924 -113259.4543 1243.2013 1.3545 0.0000 35102.2498 -53314.7283 307.5441 -88416.9781 -53126.1615 309.2221 -12547.4834 -320.2900 457724.0766 -11.2147 -13.9738 SMD 2620300 -18.3657 -4.92073 -21.0113 0 -0 64.7255 PRESSURE: 2620300 -11482.5 94.8282 -35.0747 94.8282 -11572.1 -344.358 -27.1091 -343.431 -13739.8 GPRESSURE: 2620300 783.865 38.065 -18.2871 59.0554 713.169 -341.743 -333.65 -244.14 -1542.1 PRESSAVG: 2620300 521.338 -130.027 -59.8502 -130.027 661.917 -130.883 -45.943 -138.904 -1112.6 GPRESSAVG: 2620300 520.202 -132.645 -62.4606 -127.117 665.593 -125.21 -45.9828 -135.761 -1119.11 ENERGY: 2620300 6269.8690 12212.0226 5030.1929 238.0387 -113385.6881 1117.5509 0.9228 0.0000 35253.2411 -53263.8502 308.8670 -88517.0913 -53077.0731 308.4173 -12264.8049 -15.0207 457927.0047 23.5508 22.2285 SMD 2620400 -18.794 -5.1272 -20.8804 0 -0 18.9055 PRESSURE: 2620400 -12362.5 -46.8653 271.363 -46.8653 -11766.6 140.868 320.813 119.947 -13548 GPRESSURE: 2620400 -176.42 -12.9396 204.158 -118.798 183.379 102.88 357.821 -42.3319 -1424.61 PRESSAVG: 2620400 471.057 -29.2415 -33.5513 -29.2415 735.144 -31.3936 -4.90962 -43.5895 -1197.65 GPRESSAVG: 2620400 468.795 -13.054 -31.3309 -34.3971 722.26 -38.8193 -23.7252 -48.5791 -1188.79 ENERGY: 2620400 6258.3355 12227.5780 5027.2926 255.4316 -113273.2066 1015.1837 1.2483 0.0000 35165.0612 -53323.0756 308.0944 -88488.1368 -53137.7496 308.5960 -12559.0493 -472.5508 458328.0103 2.8510 0.7547 SMD 2620500 -18.9941 -5.76966 -21.0229 0 -0 68.0391 PRESSURE: 2620500 -11557.1 -132.609 -181.999 -132.609 -11241 5.23205 -163.114 3.65881 -12816.7 GPRESSURE: 2620500 524.697 -93.3245 -283.275 -32.1958 948.366 153.189 -299.213 28.4951 -878.895 PRESSAVG: 2620500 420.96 -111.885 -67.6466 -111.885 628.574 -86.8195 -46.2296 -88.8117 -1140.62 GPRESSAVG: 2620500 425.222 -118.28 -62.8912 -106.972 643.998 -82.7787 -38.5815 -92.8742 -1144.34 ENERGY: 2620500 6304.1797 12209.6753 5000.7163 256.7829 -113427.9653 1382.1371 1.4912 0.0000 34963.2961 -53309.6866 306.3267 -88272.9827 -53127.0601 308.3158 -11871.5995 198.0560 457519.4818 -30.3603 -25.0400 SMD 2620600 -19.2128 -6.14091 -21.0976 0 -0 93.6685 PRESSURE: 2620600 -11220 -297.023 -276.166 -297.023 -11071.5 -68.1058 -236.551 -79.5374 -12968.4 GPRESSURE: 2620600 1270.89 -266.86 -214.873 -226.485 1276.84 -199.1 -187.305 -162.629 -737.354 PRESSAVG: 2620600 415.115 -175.644 -160.532 -175.644 683.738 -11.3726 -144.168 -11.4983 -1113.57 GPRESSAVG: 2620600 428.032 -174.199 -166.884 -184.871 680.085 -6.35136 -146.518 -18.7102 -1110.45 ENERGY: 2620600 6299.4242 12155.7246 4996.9286 232.6415 -113774.1424 1432.2207 2.0295 0.0000 35301.7678 -53353.4054 309.2921 -88655.1732 -53171.6466 308.5793 -11753.2721 603.4578 456421.2203 -4.9041 -0.7764 SMD 2620700 -19.0172 -6.70444 -21.4067 0 -0 200.685 PRESSURE: 2620700 -12497.9 -288.673 110.233 -288.673 -11590.3 255.723 126.938 256.392 -13602 GPRESSURE: 2620700 90.516 -202.166 127.588 -232.309 616.389 -5.90458 -16.5677 65.7884 -1449.48 PRESSAVG: 2620700 488.272 -94.5972 -86.9734 -94.5972 669.048 -9.80091 -63.8739 -14.8172 -1137.61 GPRESSAVG: 2620700 482.078 -99.9601 -82.6656 -83.1374 667.281 -21.511 -60.0626 0.685751 -1138.58 ENERGY: 2620700 6349.2952 12195.1782 5023.1166 250.6522 -113094.6236 1013.6676 3.5975 0.0000 35003.9247 -53255.1915 306.6826 -88259.1162 -53073.1808 307.5738 -12563.4256 -247.5240 457765.3969 6.5692 3.5932 SMD 2620800 -18.8587 -7.06832 -21.0446 0 -0 74.5588 PRESSURE: 2620800 -12138.9 -210.573 207.204 -210.573 -11124.6 390.377 212.205 390.684 -13036.7 GPRESSURE: 2620800 479.314 -1.29161 188.661 -11.2876 862.296 88.8644 233.949 62.5935 -1155.61 PRESSAVG: 2620800 354.219 -57.6309 48.9715 -57.6309 905.724 83.2957 59.3369 86.3754 -1190.62 GPRESSAVG: 2620800 353.393 -53.8002 52.165 -58.8157 897.547 86.1768 56.1476 79.7775 -1195.55 ENERGY: 2620800 6390.0017 12277.8286 4961.5189 253.3519 -113549.0068 1379.8499 1.7757 0.0000 35033.4797 -53251.2005 306.9416 -88284.6802 -53070.1229 308.3382 -12100.0753 61.9987 456211.1199 23.1089 18.4637 SMD 2620900 -18.729 -6.89425 -21.104 0 -0 94.8261 PRESSURE: 2620900 -12148 -571.711 -26.135 -571.711 -11842.3 -262.423 -20.5293 -258.352 -13859.4 GPRESSURE: 2620900 51.0985 -324.77 -11.9265 -320.851 505.447 -183.727 -234.559 -195.129 -1782.7 PRESSAVG: 2620900 480.5 -163.987 104.133 -163.987 796.702 7.81963 111.009 10.0258 -1199.37 GPRESSAVG: 2620900 469.913 -159.027 97.4929 -162.169 802.73 11.8815 122.895 3.34486 -1197.47 ENERGY: 2620900 6234.8238 12132.4924 4982.5244 233.9237 -113424.2273 1229.3547 1.0110 0.0000 35302.5224 -53307.5749 309.2987 -88610.0973 -53120.1885 308.7192 -12616.5548 -408.7180 457278.2299 25.9430 25.0577 SMD 2621000 -18.7407 -7.35021 -21.1793 0 -0 120.657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2621000 -11694.6 42.4684 -177.283 42.4684 -11247.6 -11.9381 -184.974 -1.74767 -13725.8 GPRESSURE: 2621000 795.279 -15.3163 -70.1698 82.2939 1254.78 -53.2435 -277.485 -210.54 -1073.33 PRESSAVG: 2621000 472.267 -53.6484 -84.1239 -53.6484 736.097 -17.1265 -84.3755 -9.52158 -1199.66 GPRESSAVG: 2621000 472.131 -64.7047 -75.7898 -55.2693 738.289 -16.9825 -81.2691 -2.00573 -1193.85 TIMING: 2621000 CPU: 31233.5, 0.0231322/step Wall: 31233.5, 0.0231322/step, 29.802 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2621000 6288.7403 12277.3516 4988.1570 257.4514 -113586.5543 1402.6965 0.9302 0.0000 35097.3398 -53273.8875 307.5011 -88371.2274 -53086.1659 308.7719 -12222.6428 325.5777 454902.1281 2.9028 5.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2621000 WRITING COORDINATES TO DCD FILE AT STEP 2621000 WRITING COORDINATES TO RESTART FILE AT STEP 2621000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2621000 FINISHED WRITING RESTART VELOCITIES SMD 2621100 -19.3179 -7.33619 -21.4888 0 -0 227.832 PRESSURE: 2621100 -11699.5 -210.719 30.7497 -210.719 -11376 -32.2909 27.3852 -29.6403 -13411.1 GPRESSURE: 2621100 621.603 5.96872 38.8536 -171.536 737.822 59.5899 -145.592 -36.2978 -1113.78 PRESSAVG: 2621100 474.608 -182.576 -53.6407 -182.576 752.889 -10.6732 -58.0381 -6.10148 -1158.07 GPRESSAVG: 2621100 470.757 -178.95 -53.8205 -187.487 758.276 -16.8529 -68.2025 -7.37895 -1170.1 ENERGY: 2621100 6292.8558 12135.3466 5084.4595 249.4468 -113370.1200 1172.4767 1.0836 0.0000 35269.3313 -53165.1197 309.0079 -88434.4510 -52986.5802 308.8624 -12162.1678 81.8813 456126.9653 23.1425 19.6458 SMD 2621200 -19.4576 -7.03345 -21.1477 0 -0 108.966 PRESSURE: 2621200 -12103.5 -67.3739 -47.2367 -67.3739 -12124.6 261.484 -25.1027 258.369 -13631.2 GPRESSURE: 2621200 122.86 30.0212 101.921 84.1899 252.554 134.664 224.502 53.3455 -1713.82 PRESSAVG: 2621200 554.056 -49.0914 -22.6328 -49.0914 706.631 7.31394 -6.76238 7.16329 -1279.52 GPRESSAVG: 2621200 558.035 -57.6779 -26.2189 -33.1894 697.963 5.79355 -5.2544 9.50718 -1276.88 ENERGY: 2621200 6323.9396 12069.4668 5040.0037 225.6094 -113300.8011 1179.4068 1.5134 0.0000 35230.2692 -53230.5922 308.6657 -88460.8614 -53049.7045 308.4902 -12619.7708 -446.1343 456381.5533 -6.2773 -6.9609 SMD 2621300 -19.2418 -6.92126 -21.1308 0 -0 102.743 PRESSURE: 2621300 -11471.5 -421.865 -450.547 -421.865 -11542.3 109.592 -439.518 110.535 -12837.8 GPRESSURE: 2621300 865.147 -135.919 -292.945 -72.0588 979.039 -40.0047 -80.7951 -71.8581 -931.615 PRESSAVG: 2621300 457.79 -10.5647 -10.5414 -10.5647 705.718 -76.627 1.5921 -76.0906 -1174.66 GPRESSAVG: 2621300 458.757 -8.95773 -11.8911 -18.5288 715.955 -72.3666 0.012789 -73.7438 -1171.62 ENERGY: 2621300 6322.5938 12285.5631 5062.9910 241.2539 -113545.2976 1260.1417 1.0958 0.0000 35153.4655 -53218.1927 307.9928 -88371.6582 -53029.7365 308.9847 -11950.5317 304.1903 455721.4790 -3.7183 1.0317 SMD 2621400 -18.6278 -6.74549 -21.239 0 -0 139.995 PRESSURE: 2621400 -11794.7 -274.533 -17.41 -274.533 -12199.4 -35.7942 -7.23702 -26.9947 -13724.2 GPRESSURE: 2621400 389.985 -19.4472 -97.7234 -88.4796 295.487 28.5392 52.9391 -220.747 -1810.15 PRESSAVG: 2621400 502.541 -59.6213 -67.3695 -59.6213 800.844 -46.0745 -56.7093 -41.3595 -1285.66 GPRESSAVG: 2621400 494.157 -54.8572 -67.9313 -66.4097 794.139 -42.0394 -61.2121 -43.2616 -1286.18 ENERGY: 2621400 6438.0296 12042.8171 5014.8660 257.2519 -113496.8716 1094.4545 1.2654 0.0000 35428.5525 -53219.6345 310.4029 -88648.1870 -53034.2717 309.6134 -12572.7763 -374.8912 454771.9670 5.9093 0.7067 SMD 2621500 -18.6885 -6.52333 -21.4732 0 -0 221.005 PRESSURE: 2621500 -10806.5 165.276 -361.906 165.276 -10622.3 -178.532 -350.77 -160.333 -13041 GPRESSURE: 2621500 977.305 85.9422 -397.295 251.13 1019.01 -232.69 -256.867 -93.8401 -1046.58 PRESSAVG: 2621500 489.539 45.8345 12.8442 45.8345 706.792 -113.514 21.5132 -99.7676 -1172.36 GPRESSAVG: 2621500 499.011 43.7052 12.2318 40.1767 698.542 -126.324 21.1712 -98.72 -1175.1 ENERGY: 2621500 6370.9308 12179.1821 4940.5198 242.1984 -113181.1222 1052.2799 2.1437 0.0000 35176.3573 -53217.5102 308.1934 -88393.8675 -53031.7114 308.7160 -11489.9266 316.5777 455079.4123 7.9917 7.4830 SMD 2621600 -18.9711 -6.1003 -21.657 0 -0 284.526 PRESSURE: 2621600 -11613.7 -259.988 -9.20647 -259.988 -11069.9 -234.669 -7.75753 -221.934 -13344 GPRESSURE: 2621600 216.2 -64.9327 -158.085 -50.0389 487.524 -11.084 -137.179 -42.2647 -1348.58 PRESSAVG: 2621600 514.426 31.4147 -123.96 31.4147 816.422 -138.687 -117.845 -122.34 -1345.09 GPRESSAVG: 2621600 516.007 28.9035 -129.158 36.779 817.557 -121.653 -108.811 -126.542 -1332.85 ENERGY: 2621600 6380.0235 12194.3245 5026.2018 244.0210 -113435.3954 1222.5119 2.1910 0.0000 35089.1327 -53276.9890 307.4292 -88366.1217 -53099.0096 308.2986 -12009.2260 -214.9535 456283.2571 -4.7476 0.2368 SMD 2621700 -19.1441 -6.45105 -21.4689 0 -0 218.84 PRESSURE: 2621700 -11998 109.284 -53.152 109.284 -10580.5 -341.018 -52.9292 -328.723 -13427.1 GPRESSURE: 2621700 382.767 68.5812 -87.1551 105.073 1274.92 -380.324 -211.257 -83.973 -1404.88 PRESSAVG: 2621700 336.905 -6.14034 -9.01509 -6.14034 840.705 -38.4185 18.3348 -40.3579 -1213.63 GPRESSAVG: 2621700 345.182 3.90682 2.15833 -9.00335 843.895 -47.0537 10.0021 -39.8232 -1221.89 ENERGY: 2621700 6375.8503 12158.2822 5040.9853 256.4003 -113407.6951 1175.8635 1.4502 0.0000 35127.5764 -53271.2870 307.7660 -88398.8634 -53088.7957 307.8482 -12001.8575 84.2704 456313.1672 -12.0075 -10.9385 SMD 2621800 -19.2127 -6.75476 -20.9469 0 -0 37.1536 PRESSURE: 2621800 -12553.6 -286.479 -21.9695 -286.479 -10553.3 -262.298 -18.4156 -253.788 -13712.5 GPRESSURE: 2621800 469.087 -308.568 -214.84 -333.653 1422.88 -198.694 -135.12 -145.164 -1099.3 PRESSAVG: 2621800 370.471 -99.7725 -93.7373 -99.7725 889.995 -208.155 -92.0707 -197.058 -1234.68 GPRESSAVG: 2621800 367.243 -96.8746 -101.831 -95.8841 897.463 -204.952 -93.6147 -195.309 -1235.89 ENERGY: 2621800 6327.4056 12174.4224 5056.8013 239.3534 -113541.0011 1334.7097 1.2277 0.0000 35180.9679 -53226.1131 308.2338 -88407.0811 -53035.8762 308.4267 -12273.1426 264.2228 455637.4510 8.5959 9.6068 SMD 2621900 -19.3681 -6.98884 -20.6692 0 0 -59.6664 PRESSURE: 2621900 -12122.1 -232.215 -84.3501 -232.215 -11445.7 31.1494 -66.3119 30.518 -14248.8 GPRESSURE: 2621900 563.114 -279.756 -44.1902 -122.996 751.483 -120.697 87.2206 -113.108 -1801.14 PRESSAVG: 2621900 422.451 -68.0948 -99.1417 -68.0948 961.371 -133.999 -87.7931 -128.207 -1352.92 GPRESSAVG: 2621900 419.738 -74.9144 -99.1214 -68.1051 965.652 -144.335 -83.9916 -120.965 -1354.8 ENERGY: 2621900 6346.4702 12108.4559 5027.7313 239.3404 -113211.3660 1098.2057 1.6235 0.0000 35111.5157 -53278.0234 307.6253 -88389.5390 -53092.7522 308.9182 -12605.5655 -162.1794 456005.2439 10.3022 10.1962 SMD 2622000 -19.4545 -6.99132 -20.9034 0 -0 21.3447 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2622000 -11280.8 -147.092 122.112 -147.092 -11167.3 -182.933 150.796 -198.463 -13172.5 GPRESSURE: 2622000 1013.81 -115.541 -10.2417 -253.43 1144.92 -46.0993 -96.8382 -87.7859 -790.42 PRESSAVG: 2622000 495.083 -116.287 -78.6182 -116.287 801.217 -141.467 -67.5625 -149.712 -1307.85 GPRESSAVG: 2622000 488.754 -112.444 -74.4498 -106.538 792.548 -127.66 -64.8718 -154.089 -1305.62 TIMING: 2622000 CPU: 31256.7, 0.0231418/step Wall: 31256.7, 0.0231418/step, 29.8079 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2622000 6278.7664 12131.3215 5037.8277 252.4440 -113122.8394 1181.1250 0.4659 0.0000 35094.3067 -53146.5822 307.4745 -88240.8889 -52960.6898 307.6471 -11873.5384 456.1017 454832.1609 -3.8492 -8.1063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2622000 WRITING COORDINATES TO DCD FILE AT STEP 2622000 WRITING COORDINATES TO RESTART FILE AT STEP 2622000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2622000 FINISHED WRITING RESTART VELOCITIES SMD 2622100 -19.293 -7.0534 -21.008 0 -0 57.3255 PRESSURE: 2622100 -12426.1 -184.08 302.569 -184.08 -11639.4 -312.471 307.511 -313.549 -13843.3 GPRESSURE: 2622100 51.3511 -25.9199 79.0938 -99.9457 741.918 -176.214 -3.63478 -29.923 -1709.54 PRESSAVG: 2622100 458.486 -33.0633 11.4018 -33.0633 750.926 -193.69 22.0456 -199.358 -1169.73 GPRESSAVG: 2622100 455.115 -31.0918 4.35287 -30.6208 759.079 -196.502 26.4414 -204.002 -1176.79 ENERGY: 2622100 6294.8593 12290.6794 5016.0706 232.1745 -113255.6211 1140.4894 0.7824 0.0000 35147.8964 -53132.6691 307.9440 -88280.5654 -52951.3007 308.8281 -12636.2681 -305.4227 455424.5411 13.2265 12.4671 SMD 2622200 -19.3196 -7.51013 -21.3974 0 -0 192.243 PRESSURE: 2622200 -11715.4 -174.092 328.06 -174.092 -11640.9 -481.963 330.456 -482.886 -13262.2 GPRESSURE: 2622200 542.751 -186.794 109.296 -211.76 669.647 -284.642 210.384 -348.072 -1084.98 PRESSAVG: 2622200 532.125 84.3061 76.4258 84.3061 711.274 -38.2962 85.6132 -38.7706 -1207.39 GPRESSAVG: 2622200 533.235 75.8804 80.7008 79.4643 700.989 -45.4027 77.4846 -38.2131 -1206.82 ENERGY: 2622200 6262.1224 12245.8773 5000.0546 251.5111 -113227.3705 992.2218 1.9180 0.0000 35242.4116 -53231.2538 308.7721 -88473.6654 -53037.3648 308.3585 -12206.1750 42.4722 455020.7996 12.0019 9.1333 SMD 2622300 -19.3173 -7.36874 -21.3347 0 -0 170.13 PRESSURE: 2622300 -11591.6 333.646 47.2653 333.646 -11762.4 -261.33 55.1793 -257.111 -13507.4 GPRESSURE: 2622300 391.556 157.928 -72.0968 405.97 482.456 -245.67 -58.9191 -43.9498 -1738.37 PRESSAVG: 2622300 662.09 19.369 43.562 19.369 595.505 -198.564 50.1354 -193.8 -1289.21 GPRESSAVG: 2622300 654.037 22.451 45.0807 16.1696 590.148 -193.405 51.3552 -191.704 -1286.53 ENERGY: 2622300 6500.2097 12177.0246 5047.2019 250.3831 -113428.6051 1182.0183 3.7512 0.0000 35047.2807 -53220.7356 307.0625 -88268.0163 -53036.4607 308.9705 -12287.1424 -288.1181 455908.6555 -10.5379 -14.1137 SMD 2622400 -19.216 -7.14919 -21.2025 0 -0 123.856 PRESSURE: 2622400 -11526.6 113.935 73.6997 113.935 -11971.9 -142.823 78.0147 -135.517 -13598.8 GPRESSURE: 2622400 251.917 25.1915 -91.1257 27.7326 406.201 -100.955 2.17928 -36.2453 -1679.34 PRESSAVG: 2622400 589.267 35.9209 -22.7011 35.9209 534.72 -118.428 -13.065 -114.127 -1154.72 GPRESSAVG: 2622400 600.951 34.7793 -31.3018 35.8831 548.462 -124.007 -9.38693 -107.277 -1157.35 ENERGY: 2622400 6323.8426 12169.1150 5011.7543 241.6587 -113321.1433 959.8194 2.9407 0.0000 35426.1918 -53185.8209 310.3823 -88612.0127 -52999.1574 308.9010 -12365.8080 -340.4076 455904.9086 -10.2448 -2.6471 SMD 2622500 -19.2658 -7.37916 -21.1906 0 -0 119.353 PRESSURE: 2622500 -11501.9 199.847 246.318 199.847 -11063.8 -133.337 245.417 -141.03 -12267.4 GPRESSURE: 2622500 800.93 -2.14302 -83.4223 211.015 1052.17 -0.232557 -67.3065 -197.031 -377.761 PRESSAVG: 2622500 498.607 46.3071 -17.143 46.3071 595.199 -184.638 -13.5257 -184 -1163.44 GPRESSAVG: 2622500 508.163 48.8496 -7.65064 42.5928 588.018 -173.916 -19.2621 -194.97 -1152.46 ENERGY: 2622500 6415.4506 12154.1059 5014.7273 251.6560 -113335.5663 1310.9333 1.7721 0.0000 34923.2858 -53263.6353 305.9761 -88186.9211 -53077.1980 309.0340 -11611.0194 491.7780 455421.9133 -23.2109 -18.7611 SMD 2622600 -19.134 -7.13739 -21.0808 0 -0 80.8628 PRESSURE: 2622600 -11200.5 2.10317 269.398 2.10317 -11592.9 162.196 268.088 154.181 -13097.1 GPRESSURE: 2622600 718.361 85.0236 101.351 -127.888 588.756 147.844 -37.0875 28.2468 -1232.04 PRESSAVG: 2622600 434.966 46.0851 42.6525 46.0851 565.949 -138.238 39.9897 -148.377 -1069.68 GPRESSAVG: 2622600 427.505 47.2003 41.7573 45.5284 563.456 -143.501 40.1631 -147.16 -1070.74 ENERGY: 2622600 6388.4710 12171.3175 4960.1512 265.1483 -113366.2611 1150.3530 1.5230 0.0000 35241.0129 -53188.2841 308.7598 -88429.2970 -52996.8581 309.1025 -11963.5236 25.0257 456778.8812 -22.9219 -26.5933 SMD 2622700 -18.9809 -7.00527 -20.9846 0 -0 47.1076 PRESSURE: 2622700 -11625 167.118 386.039 167.118 -11548.3 -389.373 389.299 -387.66 -13388.1 GPRESSURE: 2622700 398.116 40.7376 50.1007 18.7837 689.176 -365.012 140.976 -152.01 -1354.5 PRESSAVG: 2622700 561.168 62.3704 100.476 62.3704 600.903 -132.241 101.277 -137.595 -1217.14 GPRESSAVG: 2622700 556.451 49.3244 87.3694 67.2927 611.665 -128.693 104.596 -140.052 -1212.09 ENERGY: 2622700 6393.8438 12214.5457 5048.4852 231.1294 -113371.2982 1038.6623 0.8113 0.0000 35156.7050 -53287.1155 308.0212 -88443.8206 -53107.8922 308.3360 -12187.1257 -89.0707 456208.6839 -18.3574 -14.6569 SMD 2622800 -19.185 -6.95544 -20.7624 0 0 -30.4386 PRESSURE: 2622800 -11884.1 186.478 250.522 186.478 -11788.9 -601.42 252.045 -595.258 -12716.4 GPRESSURE: 2622800 642.887 218.681 241.702 193.345 244.079 -394.877 79.2556 -340.889 -916.221 PRESSAVG: 2622800 516.21 36.9424 27.972 36.9424 621.719 -159.987 32.015 -154.586 -1029.34 GPRESSAVG: 2622800 523.885 47.8803 33.5579 34.2813 610.46 -162.598 24.6168 -148.137 -1028.64 ENERGY: 2622800 6408.0289 12279.7646 5005.5669 260.9658 -113343.5585 1053.9120 0.4321 0.0000 35097.3271 -53237.5611 307.5010 -88334.8883 -53049.1625 308.2942 -12129.7997 -9.7516 456591.6340 36.1956 35.2354 SMD 2622900 -19.1864 -6.63627 -21.428 0 -0 200.443 PRESSURE: 2622900 -12164.3 -133.235 26.6948 -133.235 -11470.5 -364.651 25.554 -369.755 -12943.1 GPRESSURE: 2622900 163.54 -28.408 15.8113 -76.0423 656.224 -262.82 -24.5558 -200.767 -1086.57 PRESSAVG: 2622900 413.183 55.7086 -8.41835 55.7086 608.253 -123.327 -9.92113 -120.886 -1077.15 GPRESSAVG: 2622900 410.719 49.0128 -0.502463 56.6035 602.256 -113.357 -8.01488 -123.322 -1086.04 ENERGY: 2622900 6379.8954 12110.4860 5025.2121 243.2271 -113084.7481 1034.2404 0.5465 0.0000 35094.2709 -53196.8696 307.4742 -88291.1405 -53010.3826 308.1734 -12192.6314 -88.9347 456870.9498 -18.5715 -24.3538 SMD 2623000 -19.0648 -6.43193 -21.9067 0 -0 366.387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2623000 -11939.8 191.207 -146.875 191.207 -11388.9 -151.192 -158.903 -154.904 -13353.1 GPRESSURE: 2623000 311.773 131.39 1.22428 19.3691 634.825 -152.908 -150.354 -101.816 -1221.35 PRESSAVG: 2623000 475.656 138.28 1.89113 138.28 710.088 -56.4696 14.7263 -68.8892 -1147.33 GPRESSAVG: 2623000 478.018 138.068 -3.05197 132.648 717.691 -64.2469 25.197 -66.1992 -1146.78 TIMING: 2623000 CPU: 31279.6, 0.0229904/step Wall: 31279.6, 0.0229904/step, 29.6065 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2623000 6442.9610 12161.6127 5027.9404 255.4139 -113000.1508 1160.5312 0.4644 0.0000 34842.1718 -53109.0554 305.2654 -87951.2272 -52925.4378 307.4220 -12227.2720 -91.5828 457036.2757 12.8042 16.3112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2623000 WRITING COORDINATES TO DCD FILE AT STEP 2623000 WRITING COORDINATES TO RESTART FILE AT STEP 2623000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2623000 FINISHED WRITING RESTART VELOCITIES SMD 2623100 -18.5775 -6.45619 -21.4734 0 -0 215.541 PRESSURE: 2623100 -11869.9 200.542 142.76 200.542 -10926.1 -58.1598 136.853 -61.0966 -13139.9 GPRESSURE: 2623100 480.545 54.5621 -68.1517 226.087 946.853 -161.836 248.375 -11.6427 -1222.66 PRESSAVG: 2623100 468.438 -35.7099 -72.5648 -35.7099 747.03 -103.667 -80.196 -108.787 -1125.7 GPRESSAVG: 2623100 456.94 -34.5407 -78.7557 -38.491 747.109 -106.107 -80.2539 -118.07 -1127.5 ENERGY: 2623100 6398.7747 12134.2174 5007.6847 247.5463 -113036.7522 1137.9048 0.3462 0.0000 35072.9767 -53037.3014 307.2876 -88110.2781 -52854.0664 307.9981 -11978.6281 68.2466 457139.3470 29.9232 25.5151 SMD 2623200 -18.4393 -6.66406 -21.4569 0 -0 209.457 PRESSURE: 2623200 -11815.4 70.1358 -171.966 70.1358 -11340.1 -101.86 -176.193 -100.823 -13302.4 GPRESSURE: 2623200 358.893 -6.78017 -253.321 243.245 603.223 13.0356 -191.837 -176.438 -1095.41 PRESSAVG: 2623200 534.199 57.2223 -88.4049 57.2223 717.393 -118.792 -93.9365 -120.25 -1233.43 GPRESSAVG: 2623200 547.067 57.2592 -82.6827 60.878 713.684 -114.08 -103.944 -113.139 -1236.38 ENERGY: 2623200 6329.5431 12123.2264 5026.7983 248.5967 -113176.6532 1072.1952 0.4034 0.0000 35370.9490 -53004.9412 309.8983 -88375.8902 -52813.3110 308.4843 -12152.6182 -44.4310 456429.4679 6.0524 8.1236 LDB: ============= START OF LOAD BALANCING ============== 31291.9 LDB: ============== END OF LOAD BALANCING =============== 31291.9 SMD 2623300 -18.8286 -6.95625 -21.5564 0 -0 243.664 PRESSURE: 2623300 -11103 186.275 -112.172 186.275 -11199.2 18.0104 -115.872 19.7237 -13368.7 GPRESSURE: 2623300 956.763 96.7424 -157.313 156.957 803.155 11.1547 22.3428 151.61 -1008.96 PRESSAVG: 2623300 487.93 4.89482 -32.1363 4.89482 702.029 -23.7465 -35.3544 -18.3572 -1213.66 GPRESSAVG: 2623300 493.453 17.8613 -31.4693 4.28337 706.287 -30.2799 -26.0961 -11.1221 -1209.87 ENERGY: 2623300 6446.4657 12234.8814 5023.3039 227.3952 -113485.6860 1438.7505 0.5611 0.0000 35217.4796 -52896.8487 308.5537 -88114.3283 -52721.9529 309.3867 -11890.3122 250.3205 455294.5220 -7.9005 -3.3762 LDB: ============= START OF LOAD BALANCING ============== 31294.2 LDB: TIME 31294.2 LOAD: AVG 1.50548 MAX 1.54726 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22526 LDB: TIME 31294.2 LOAD: AVG 1.50548 MAX 1.54726 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22526 LDB: ============== END OF LOAD BALANCING =============== 31294.2 SMD 2623400 -19.3036 -7.05487 -21.737 0 -0 306.063 PRESSURE: 2623400 -11471.5 0.41835 -127.724 0.41835 -11370.4 -161.946 -131.928 -165.463 -13405.1 GPRESSURE: 2623400 697.637 -23.4565 -84.5436 -182.364 509.422 -77.8199 -61.2413 -83.6342 -1381.52 PRESSAVG: 2623400 615.997 54.6528 -15.038 54.6528 632.504 6.66121 -18.2599 6.53655 -1227.94 GPRESSAVG: 2623400 605.341 45.8707 -22.6015 53.3822 630.386 14.4496 -15.6093 -1.16986 -1226.16 ENERGY: 2623400 6512.2355 12283.2818 5012.6420 261.7633 -113397.0360 1351.1891 0.9601 0.0000 35019.5040 -52955.4602 306.8191 -87974.9642 -52772.2352 309.1042 -12082.3406 -58.1543 454745.1658 6.8547 3.1887 SMD 2623500 -19.4953 -7.09469 -21.5026 0 -0 224.292 PRESSURE: 2623500 -11525.4 332.713 -367.728 332.713 -11671 -58.4573 -336.135 -75.0012 -13204.3 GPRESSURE: 2623500 656.621 -23.2509 -210.041 104.814 731.699 64.5734 -260.985 -30.2179 -1276.78 PRESSAVG: 2623500 512.275 67.1996 -151.247 67.1996 533.493 -125.713 -119.269 -142.794 -1114.1 GPRESSAVG: 2623500 512.334 54.5251 -143.476 73.3613 547.432 -130.956 -120.367 -143.972 -1121.36 ENERGY: 2623500 6359.2534 12145.5093 5069.9544 261.9739 -113230.9655 1173.2511 1.0587 0.0000 35251.5285 -52968.4362 308.8520 -88219.9647 -52782.2674 309.1659 -12133.5806 37.1799 455606.6396 -22.7763 -20.5319 SMD 2623600 -19.0525 -7.01299 -21.1623 0 -0 105.7 PRESSURE: 2623600 -10913.5 70.0385 -509.223 70.0385 -11521 -285.724 -506.496 -297.988 -12821.6 GPRESSURE: 2623600 1281.77 53.0778 -182.67 67.0595 762.948 -163.439 -79.5114 -189.995 -840.824 PRESSAVG: 2623600 538.035 42.7416 -77.5285 42.7416 507.409 -169.888 -74.4439 -178.234 -1089.5 GPRESSAVG: 2623600 540.684 55.2333 -72.3322 45.4061 501.726 -164.129 -73.7363 -175.617 -1087.25 ENERGY: 2623600 6345.1031 12289.7142 5008.9472 249.9485 -113485.5443 1329.9284 0.7169 0.0000 35332.7036 -52928.4823 309.5632 -88261.1859 -52740.4839 309.9053 -11752.0663 401.2994 454061.2522 -14.6856 -14.9475 SMD 2623700 -18.7921 -6.56909 -21.5463 0 -0 238.767 PRESSURE: 2623700 -11912.6 341.846 32.4682 341.846 -12532.4 -164.451 24.7675 -175.436 -13379.7 GPRESSURE: 2623700 283.655 49.3451 86.7641 184.203 169.867 -121.511 90.4606 -153.459 -1430.63 PRESSAVG: 2623700 631.491 -46.273 -77.1413 -46.273 621.413 -53.1148 -82.8523 -65.4574 -1135.74 GPRESSAVG: 2623700 626.066 -42.3732 -74.826 -47.7952 617.982 -56.532 -84.2344 -65.3988 -1143.44 ENERGY: 2623700 6334.8202 12256.0508 5063.9185 252.9358 -112983.0665 959.9252 0.8949 0.0000 35194.5479 -52919.9732 308.3527 -88114.5211 -52732.3353 310.3317 -12608.1959 -325.7027 455325.2308 39.0551 33.5374 SMD 2623800 -18.5646 -6.53212 -21.4625 0 -0 209.294 PRESSURE: 2623800 -11055.4 -98.4411 -88.297 -98.4411 -12060.3 -360.87 -93.1278 -369.979 -12989.2 GPRESSURE: 2623800 1293.14 -79.7985 5.41627 -87.0041 649.31 -341.624 -196.077 -360.412 -584.756 PRESSAVG: 2623800 726.632 4.12366 -54.6852 4.12366 528.483 8.65931 -60.3376 1.80021 -1219.27 GPRESSAVG: 2623800 727.703 1.83303 -61.558 4.58891 526.208 9.93126 -64.1511 1.24824 -1206.67 ENERGY: 2623800 6365.0703 12316.6719 5101.9631 241.6728 -113642.7204 1553.4757 0.8952 0.0000 35262.2235 -52800.7480 308.9457 -88062.9715 -52612.6783 309.8177 -12034.9681 452.5641 454465.9912 11.9478 15.7464 SMD 2623900 -19.2185 -6.3177 -21.9276 0 -0 370.53 PRESSURE: 2623900 -11813.3 136.086 -56.2342 136.086 -11944 -107.376 -22.3179 -130.447 -13299.4 GPRESSURE: 2623900 360.489 118.154 -52.6155 151.024 515.858 47.7304 -74.3396 -132.393 -1326.74 PRESSAVG: 2623900 605.917 46.3283 -173.947 46.3283 619.818 -80.6902 -164.56 -93.9729 -1174.31 GPRESSAVG: 2623900 602.762 58.5778 -173.348 38.2022 616.907 -76.7859 -164.937 -93.4772 -1185.99 ENERGY: 2623900 6361.6669 12305.1986 5083.0989 258.4391 -113111.3122 1011.2671 0.6267 0.0000 35192.3413 -52898.6736 308.3334 -88091.0149 -52715.7032 309.6044 -12352.2149 -150.1299 455133.4132 17.1428 11.2268 SMD 2624000 -18.803 -6.5155 -21.4021 0 -0 187.638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2624000 -11321.3 -209.683 12.7512 -209.683 -11716.9 -205.614 23.5943 -199.183 -13331.8 GPRESSURE: 2624000 750.478 -114.02 195.107 -116.596 558.378 -108.685 29.5148 -167.473 -1032.46 PRESSAVG: 2624000 535.061 -24.5664 22.0507 -24.5664 641.228 -131.836 28.5647 -132.365 -1176.02 GPRESSAVG: 2624000 535.735 -36.8032 30.2455 -13.901 638.91 -138.639 21.4026 -122.904 -1174.43 TIMING: 2624000 CPU: 31302.6, 0.0229896/step Wall: 31302.6, 0.0229896/step, 29.5992 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2624000 6361.7373 12203.8988 5048.2985 260.6071 -113159.7981 1206.2475 1.7317 0.0000 35266.0011 -52811.2761 308.9788 -88077.2772 -52628.1839 309.4382 -12123.3362 92.1330 454467.5892 0.0909 0.0708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2624000 WRITING COORDINATES TO DCD FILE AT STEP 2624000 WRITING COORDINATES TO RESTART FILE AT STEP 2624000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2624000 FINISHED WRITING RESTART VELOCITIES SMD 2624100 -19.0368 -6.67762 -21.1006 0 -0 82.5261 PRESSURE: 2624100 -11490.9 -193.253 -173.855 -193.253 -11809.8 -231.685 -165.319 -224.368 -13811.9 GPRESSURE: 2624100 484.681 -119.78 -105.742 43.3225 271.305 -136.398 0.0600109 -272.175 -1812.74 PRESSAVG: 2624100 569.96 31.1244 8.12359 31.1244 692.357 -67.6731 16.3904 -60.0434 -1213.17 GPRESSAVG: 2624100 580.389 21.5355 1.25002 27.4229 689.212 -58.0685 19.5562 -76.9822 -1204.24 ENERGY: 2624100 6420.2485 12268.8942 5144.8939 251.8559 -113085.0863 872.5053 1.8384 0.0000 35277.7350 -52847.1150 309.0816 -88124.8500 -52668.7248 309.5045 -12370.8573 -352.2523 455216.3306 16.3816 21.7865 SMD 2624200 -19.2836 -7.30328 -21.3009 0 -0 151.76 PRESSURE: 2624200 -11223.5 -86.0286 -41.1127 -86.0286 -11107.5 189.638 -39.6891 185.654 -12746.5 GPRESSURE: 2624200 787.628 -24.2152 63.1065 -41.4124 948.095 321.382 100.533 136.087 -1151.37 PRESSAVG: 2624200 525.726 -13.1437 -9.12777 -13.1437 648.392 11.5606 -3.48725 11.3064 -1160.97 GPRESSAVG: 2624200 518.725 -13.3983 -5.15497 -14.2534 653.921 9.21578 -3.04941 17.8607 -1162.69 ENERGY: 2624200 6353.9424 12189.1133 5018.4838 248.9215 -113110.4547 1117.3648 1.0030 0.0000 35334.9629 -52846.6631 309.5830 -88181.6260 -52663.8856 309.4168 -11692.4838 194.7857 454144.4102 4.3817 3.3189 SMD 2624300 -19.4293 -7.01543 -21.6114 0 -0 259.279 PRESSURE: 2624300 -11533.5 -297.494 203.819 -297.494 -11248.4 -261.747 221.104 -280.982 -13186.1 GPRESSURE: 2624300 745.218 -204.34 194.836 -157.253 979.133 -4.27087 155.711 -165.1 -1092.64 PRESSAVG: 2624300 582.535 7.29039 76.7238 7.29039 727.549 36.7464 86.3015 25.4438 -1352.76 GPRESSAVG: 2624300 580.268 10.8474 66.4847 9.31045 732.677 37.9397 80.6514 30.815 -1349.34 ENERGY: 2624300 6363.4135 12166.8811 5093.2915 247.6231 -113140.4423 1141.0397 1.3321 0.0000 35200.4023 -52926.4591 308.4040 -88126.8613 -52735.6898 309.2546 -11989.3265 210.5705 454461.4438 -14.2267 -12.1323 SMD 2624400 -19.0022 -6.58075 -21.3641 0 -0 173.042 PRESSURE: 2624400 -11758.5 -81.7305 212.12 -81.7305 -10842.8 -74.3028 216.799 -83.6587 -13221.8 GPRESSURE: 2624400 740.194 -41.1497 129.03 -186.325 1138.66 -97.0486 284.548 -208.725 -1036.1 PRESSAVG: 2624400 394.649 -62.0045 25.3352 -62.0045 704.593 11.1432 35.7585 -2.04065 -1140.92 GPRESSAVG: 2624400 399.436 -51.266 37.4623 -59.7458 700.86 -6.00188 38.6201 -5.36946 -1141.02 ENERGY: 2624400 6348.5625 12302.7568 5078.6285 246.0332 -113411.3015 1215.8669 1.4242 0.0000 35286.5679 -52931.4615 309.1590 -88218.0294 -52737.8274 308.8833 -11941.0324 280.9196 455566.0717 -13.8936 -13.5756 SMD 2624500 -18.8819 -5.91502 -21.409 0 -0 188.301 PRESSURE: 2624500 -11926.3 -53.7799 272.36 -53.7799 -11843 -269.345 275.595 -283.071 -14096 GPRESSURE: 2624500 391.358 -128.389 158.924 -151.566 235.302 -204.151 167.795 -143.223 -1780.83 PRESSAVG: 2624500 475.209 -3.75386 32.809 -3.75386 808.511 4.73919 34.8848 -5.04224 -1253.27 GPRESSAVG: 2624500 472.702 -4.7514 26.2405 -10.2765 810.824 24.9424 47.9023 1.1724 -1256.08 ENERGY: 2624500 6423.2988 12248.5025 5110.0372 243.1838 -113237.3244 1026.8674 0.5893 0.0000 35364.1613 -52820.6840 309.8388 -88184.8453 -52636.9493 310.0670 -12621.7604 -384.7246 457183.0317 10.1496 9.1502 SMD 2624600 -18.6056 -5.51258 -21.1415 0 -0 95.0167 PRESSURE: 2624600 -11842.3 209.903 315.924 209.903 -11366.8 141.676 309.729 136.837 -13486.1 GPRESSURE: 2624600 461.303 134.972 90.6727 53.3889 1075.79 -111.638 5.22149 8.36938 -1067.77 PRESSAVG: 2624600 540.721 28.0488 -35.4189 28.0488 648.085 -102.019 -26.4345 -123.095 -1121.4 GPRESSAVG: 2624600 537.147 21.3523 -35.0556 30.7239 649.003 -105.444 -27.3997 -129.913 -1123.99 ENERGY: 2624600 6420.1189 12338.4606 5006.0151 242.4864 -113373.2422 1322.6729 0.5433 0.0000 35225.4201 -52817.5250 308.6232 -88042.9451 -52625.1065 310.6502 -12231.7558 156.4410 457097.6924 22.4679 20.7197 SMD 2624700 -18.6672 -5.91641 -21.1424 0 -0 94.9858 PRESSURE: 2624700 -11307.6 7.85211 428.569 7.85211 -11299.8 -170.782 419.981 -160.533 -13378.1 GPRESSURE: 2624700 737.35 -118.673 93.2108 9.53958 687.516 -310.715 200.737 -226.434 -1235.6 PRESSAVG: 2624700 471.622 -19.1723 -24.9523 -19.1723 626.828 -100.982 -25.0691 -101.607 -1235.53 GPRESSAVG: 2624700 476.036 -9.7667 -15.1561 -20.6604 627.29 -109.445 -24.958 -105.003 -1226.89 ENERGY: 2624700 6429.9774 12330.9052 4983.1495 246.2526 -113267.1737 1204.2578 1.1588 0.0000 35277.2817 -52794.1906 309.0776 -88071.4723 -52617.2963 309.8414 -11995.1470 63.0882 457272.0070 -45.6926 -41.1894 SMD 2624800 -18.7413 -5.88756 -21.3894 0 -0 180.424 PRESSURE: 2624800 -11485.7 -259.455 160.882 -259.455 -12208.2 -72.002 147.232 -64.1834 -13742.7 GPRESSURE: 2624800 549.542 -199.103 26.6631 -118.98 202.278 -197.963 135.83 -178.402 -1580.19 PRESSAVG: 2624800 628.25 -32.9978 -23.367 -32.9978 565.265 -132.58 -37.3255 -122.014 -1209.53 GPRESSAVG: 2624800 625.913 -37.8258 -30.9426 -33.759 564.539 -128.043 -32.7855 -105.809 -1211.33 ENERGY: 2624800 6447.8831 12255.2046 5032.8667 240.4413 -113428.7891 1099.6828 0.9310 0.0000 35544.2338 -52807.5459 311.4165 -88351.7796 -52610.9116 310.4208 -12478.8418 -276.1246 456059.8228 -5.3393 -6.9604 SMD 2624900 -19.0484 -6.12921 -21.4865 0 -0 213.829 PRESSURE: 2624900 -12067.8 -111.636 137.496 -111.636 -11961.3 -313.16 132.577 -311.33 -13694.8 GPRESSURE: 2624900 189.32 -49.2531 -94.7184 -105.706 508.668 -348.226 -37.9293 -287.167 -1644.4 PRESSAVG: 2624900 520.531 -87.2877 1.0879 -87.2877 827.28 -55.3441 -9.82172 -50.821 -1297.99 GPRESSAVG: 2624900 523.646 -84.6533 4.87505 -86.0706 826.586 -51.6542 -17.6887 -60.2288 -1298.49 ENERGY: 2624900 6361.1695 12221.4581 5093.2192 232.8962 -112812.7847 979.1347 1.3307 0.0000 35186.1631 -52737.4132 308.2793 -87923.5762 -52543.2249 309.7062 -12574.6186 -315.4697 457635.3910 16.6077 17.2460 SMD 2625000 -19.1121 -6.40178 -20.874 0 -0 0.68286 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2625000 -11748 36.0704 255.534 36.0704 -11812.3 -190.211 243.872 -185.532 -13038.9 GPRESSURE: 2625000 341.222 144.248 112.776 32.1923 320.594 -213.68 -58.3393 -118.703 -1101.29 PRESSAVG: 2625000 491.398 -66.4093 -14.3847 -66.4093 664.748 -6.06031 -1.74397 -15.6931 -1101.35 GPRESSAVG: 2625000 486.727 -67.0142 -22.5608 -68.2446 660.871 -12.7352 -2.07029 -22.388 -1104.57 TIMING: 2625000 CPU: 31325.6, 0.0229883/step Wall: 31325.6, 0.0229883/step, 29.5911 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2625000 6302.9729 12342.6143 5012.4493 240.7313 -112839.0282 972.1862 1.9120 0.0000 35294.0468 -52672.1154 309.2245 -87966.1622 -52477.2730 309.5096 -12199.7432 -146.4915 457405.3561 18.2635 14.3442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2625000 WRITING COORDINATES TO DCD FILE AT STEP 2625000 WRITING COORDINATES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART VELOCITIES SMD 2625100 -18.8553 -5.89065 -20.8965 0 -0 8.16231 PRESSURE: 2625100 -11619.5 80.2455 288.767 80.2455 -11804 -225.291 277.236 -218.638 -12725.3 GPRESSURE: 2625100 616.521 -63.0082 173.237 115.221 586.147 -338.919 -31.5101 -201.251 -742.554 PRESSAVG: 2625100 492.855 -6.04276 14.6124 -6.04276 591.273 -108.658 4.38017 -105.311 -1210.49 GPRESSAVG: 2625100 480.675 -11.6545 13.6823 -2.06547 594.721 -106.955 6.46987 -96.0656 -1207.81 ENERGY: 2625100 6429.1948 12221.4159 4991.0196 242.8132 -112912.0619 1153.6860 1.6089 0.0000 35117.0252 -52755.2984 307.6735 -87872.3236 -52569.9865 309.2401 -12049.5715 153.3712 458362.5538 -42.1201 -44.1381 SMD 2625200 -18.891 -5.90471 -21.3286 0 -0 157.935 PRESSURE: 2625200 -12244.8 -24.1014 256.327 -24.1014 -11832.4 195.313 244.012 203.239 -13457.7 GPRESSURE: 2625200 282.976 -59.45 132.451 28.4873 402.528 97.1536 -111.235 93.203 -1225.92 PRESSAVG: 2625200 412.396 -23.2563 79.3277 -23.2563 694.571 21.7044 72.0519 28.9297 -1094.02 GPRESSAVG: 2625200 424.197 -19.3305 76.7146 -23.5847 686.813 14.4829 61.2944 32.3358 -1090 ENERGY: 2625200 6375.7468 12382.4662 5057.3799 249.6018 -113230.9213 1136.2928 1.7287 0.0000 35358.2085 -52669.4966 309.7866 -88027.7051 -52483.3196 309.9416 -12511.6351 -180.1385 457768.3649 4.3169 7.0024 SMD 2625300 -19.1918 -6.54064 -21.3231 0 -0 155.674 PRESSURE: 2625300 -11814.8 -149.261 127.137 -149.261 -11309.9 38.0267 116.389 35.4895 -13777.3 GPRESSURE: 2625300 162.422 -78.1768 88.4314 -111.75 617.877 70.303 31.6661 -38.5253 -1339.89 PRESSAVG: 2625300 448.778 12.1113 133.763 12.1113 655.055 -18.7155 136.576 -23.918 -1123.78 GPRESSAVG: 2625300 448.732 17.9337 139.944 15.4774 667.993 -7.1906 147.959 -22.7466 -1128.84 ENERGY: 2625300 6347.4539 12385.1600 5089.8080 251.3054 -113255.4839 1263.6431 2.4371 0.0000 35272.5889 -52643.0875 309.0365 -87915.6765 -52459.6115 310.8460 -12300.6764 -186.5294 457624.1416 -6.6478 -4.0373 SMD 2625400 -19.1747 -6.89985 -21.1157 0 -0 83.2615 PRESSURE: 2625400 -11400.4 345.187 238.236 345.187 -11472.2 -65.3657 227.634 -65.1972 -12927.8 GPRESSURE: 2625400 915.17 76.8313 12.0076 288.717 770.631 -34.2009 -138.418 -157.345 -701.079 PRESSAVG: 2625400 524.218 10.7022 115.593 10.7022 737.614 110.222 107.571 106.855 -1212.33 GPRESSAVG: 2625400 533.609 4.05558 113.541 6.45945 726.17 110.154 106.387 100.272 -1215.23 ENERGY: 2625400 6521.1662 12280.6572 4993.7970 238.3323 -113540.4194 1348.3927 1.9956 0.0000 35412.6162 -52743.4621 310.2633 -88156.0784 -52563.0944 311.1851 -11933.4822 328.2407 456480.0497 16.4993 14.8510 SMD 2625500 -19.3425 -6.77354 -21.2225 0 -0 120.009 PRESSURE: 2625500 -11932.1 303.359 165.569 303.359 -11628.1 379.86 168.804 371.278 -13060 GPRESSURE: 2625500 330.811 160.801 -106.881 165.238 874.863 246.938 199.132 266.455 -715.934 PRESSAVG: 2625500 625.299 41.1629 7.60749 41.1629 553.426 124.608 7.18231 120.241 -1187.44 GPRESSAVG: 2625500 613.994 36.711 7.13751 39.4623 561.865 117.861 -4.79525 118.722 -1188.28 ENERGY: 2625500 6491.2681 12136.5709 5042.3298 239.5212 -113442.0924 1300.1437 1.2885 0.0000 35495.4778 -52735.4923 310.9893 -88230.9702 -52553.6088 310.9832 -12206.7366 163.2465 457050.9106 -2.9065 -4.1408 SMD 2625600 -19.0536 -6.42709 -21.5193 0 -0 222.767 PRESSURE: 2625600 -11335.8 141.855 576.281 141.855 -11351.2 -3.01803 565.244 -3.06459 -13218.9 GPRESSURE: 2625600 777.017 161.386 150.492 196.529 1018.63 -144.967 192.915 -37.9191 -908.317 PRESSAVG: 2625600 432.609 55.5912 59.9655 55.5912 681.204 -32.9545 64.883 -40.1106 -1229.68 GPRESSAVG: 2625600 438.024 56.6301 50.9038 62.2633 678.431 -21.7385 78.3439 -37.2787 -1224.86 ENERGY: 2625600 6460.0021 12210.3472 5054.3684 239.1257 -113637.2369 1368.8483 1.9007 0.0000 35553.7953 -52748.8492 311.5002 -88302.6445 -52562.3551 309.7556 -11968.6511 295.7776 456940.2779 -38.6237 -36.1345 SMD 2625700 -19.0699 -6.44013 -21.7344 0 -0 297.176 PRESSURE: 2625700 -12676 87.8175 531.703 87.8175 -11915.8 162.086 520.209 170.491 -14018.5 GPRESSURE: 2625700 -348.075 103.368 192.893 257.01 212.967 46.9335 264.45 100.325 -1767.67 PRESSAVG: 2625700 497.411 61.6455 118.494 61.6455 691.61 93.3855 113.283 97.4841 -1087.94 GPRESSAVG: 2625700 494.212 68.664 132.38 52.5134 696.055 87.1002 94.5197 106.753 -1089.8 ENERGY: 2625700 6430.4610 12352.4591 5071.9247 232.7419 -113214.7616 1098.9647 3.4225 0.0000 35289.3974 -52735.3902 309.1838 -88024.7877 -52545.7954 310.8540 -12870.1458 -634.2600 458026.5539 33.6951 33.4897 SMD 2625800 -19.1247 -6.68809 -21.2236 0 -0 119.351 PRESSURE: 2625800 -10937.4 44.5188 216.523 44.5188 -11505 -173.732 205.265 -169.941 -13198.7 GPRESSURE: 2625800 1220.24 106.832 18.3621 9.47633 876.04 -96.5794 62.5381 -29.3752 -823.496 PRESSAVG: 2625800 457.469 -70.1808 -65.7379 -70.1808 709.946 -36.9263 -77.2839 -32.9832 -1192.29 GPRESSAVG: 2625800 459.785 -61.2534 -56.5818 -68.1513 715.783 -40.4718 -69.5913 -33.3975 -1196.23 ENERGY: 2625800 6343.8091 12321.0636 5112.9906 243.9023 -113542.8905 1413.9621 1.5471 0.0000 35370.3078 -52735.3080 309.8926 -88105.6158 -52548.9372 310.1944 -11880.3561 424.2625 456277.1023 -8.2927 -6.8875 SMD 2625900 -19.036 -6.72249 -21.0227 0 -0 49.2229 PRESSURE: 2625900 -11236 -182.948 101.514 -182.948 -11046.9 -281.545 95.0158 -271.245 -13047.7 GPRESSURE: 2625900 1042.19 -172.632 15.4067 -100.965 1196.48 -26.6483 -39.9337 -63.8299 -646.054 PRESSAVG: 2625900 616.61 23.7504 -44.208 23.7504 626.311 -144.814 -51.8003 -140.868 -1267.19 GPRESSAVG: 2625900 609.197 7.27486 -61.5215 24.3831 621.069 -135.016 -32.8528 -146.514 -1266.17 ENERGY: 2625900 6477.0824 12227.2337 5069.5017 252.3885 -113735.5509 1685.7778 2.0493 0.0000 35296.6860 -52724.8315 309.2476 -88021.5174 -52544.6566 310.9801 -11776.8823 530.8734 455872.7026 -8.0905 -11.9694 SMD 2626000 -19.0749 -6.57518 -20.9672 0 -0 29.5883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2626000 -11809.5 -134.658 253.899 -134.658 -11816.7 -204.281 253.461 -194.192 -13896.3 GPRESSURE: 2626000 393.314 -35.8585 90.6592 -78.3429 275.597 -56.6238 -23.1783 -56.0264 -1558.06 PRESSAVG: 2626000 520.71 -58.5992 77.9667 -58.5992 674.686 -130.219 74.3631 -118.713 -1196.26 GPRESSAVG: 2626000 524.01 -57.9032 85.7614 -52.1672 667.001 -132.441 61.8562 -128.146 -1192.24 TIMING: 2626000 CPU: 31348.6, 0.0229606/step Wall: 31348.6, 0.0229606/step, 29.5491 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2626000 6363.5632 12325.9627 5036.1400 267.7976 -113287.4268 1214.2819 2.6979 0.0000 35389.8023 -52687.1811 310.0634 -88076.9834 -52495.1128 310.5410 -12507.4763 -296.3830 457032.1735 -0.2870 -0.4092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2626000 WRITING COORDINATES TO DCD FILE AT STEP 2626000 WRITING COORDINATES TO RESTART FILE AT STEP 2626000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2626000 FINISHED WRITING RESTART VELOCITIES SMD 2626100 -18.6864 -6.31368 -21.0452 0 -0 56.339 PRESSURE: 2626100 -11670.8 21.175 25.5129 21.175 -11234 -23.8768 15.8301 -17.5681 -13137 GPRESSURE: 2626100 576.615 -127.621 49.4158 -72.6093 894.635 67.3105 -22.6339 -89.001 -844.663 PRESSAVG: 2626100 457.275 -98.7593 -74.1438 -98.7593 711.629 -59.1473 -77.7215 -52.2817 -1088.25 GPRESSAVG: 2626100 461.404 -88.794 -65.2548 -99.886 706.341 -61.0902 -80.3247 -54.3872 -1089.03 ENERGY: 2626100 6408.4837 12287.9635 5017.7276 268.1337 -113538.3118 1463.5624 2.8595 0.0000 35439.0073 -52650.5739 310.4945 -88089.5813 -52469.2746 311.2044 -12013.9124 208.8623 455137.6185 26.8851 26.2373 SMD 2626200 -18.9779 -6.24941 -21.0762 0 -0 66.7593 PRESSURE: 2626200 -11739.4 69.177 6.67479 69.177 -11139.3 -251.092 -4.7564 -247.65 -13306.4 GPRESSURE: 2626200 456.4 -24.7345 38.7117 -75.1796 715.177 -261.664 125.306 -145.737 -1336.8 PRESSAVG: 2626200 383.83 18.5836 19.727 18.5836 721.751 -162.886 10.6674 -157.868 -1090.33 GPRESSAVG: 2626200 387.741 6.25971 10.0115 6.25795 719.673 -163.636 11.7156 -144.308 -1094.46 ENERGY: 2626200 6372.7547 12226.5363 5084.2415 248.1070 -113212.9860 1106.3376 4.3309 0.0000 35427.3331 -52743.3449 310.3923 -88170.6780 -52552.4564 310.7854 -12061.7149 -55.0732 456187.4916 5.0845 4.3184 SMD 2626300 -18.8746 -5.78183 -21.1178 0 -0 80.8799 PRESSURE: 2626300 -11381 -243.553 -160.173 -243.553 -11391.5 87.919 -165.037 84.6132 -13102.9 GPRESSURE: 2626300 849.507 -165.151 -41.8675 -120.137 661.94 -98.4246 -103.042 -114.869 -1260.62 PRESSAVG: 2626300 435.077 -114.666 -62.6606 -114.666 625.152 -115.549 -72.236 -115.567 -1159.19 GPRESSAVG: 2626300 436.091 -106.719 -57.0049 -95.1566 634.044 -119.192 -77.1265 -123.863 -1161.84 ENERGY: 2626300 6413.5584 12342.2836 5094.8934 245.4376 -113267.4821 1172.7651 2.4696 0.0000 35227.0696 -52769.0049 308.6377 -87996.0744 -52584.1061 309.9289 -11958.4657 83.6081 456162.7692 -32.9876 -30.5686 SMD 2626400 -18.6749 -5.78497 -20.6619 0 0 -77.8686 PRESSURE: 2626400 -11563.4 14.3012 -288.02 14.3012 -10963.6 26.6396 -291.149 26.7156 -12647.7 GPRESSURE: 2626400 808.994 84.7655 18.7491 61.276 829.718 1.74648 -237.032 33.8082 -512.928 PRESSAVG: 2626400 558.411 -55.7208 -11.4833 -55.7208 623.982 -135.56 -6.41455 -142.742 -1185.17 GPRESSAVG: 2626400 555.435 -58.2141 -32.2181 -62.8317 621.427 -130.139 5.12311 -137.595 -1169.51 ENERGY: 2626400 6395.9909 12089.3933 5123.1659 255.3086 -113495.3928 1391.2572 1.7934 0.0000 35428.8240 -52809.6596 310.4053 -88238.4835 -52620.1783 309.5537 -11724.8894 375.2613 455834.1897 -0.9256 2.4498 SMD 2626500 -18.4723 -5.84302 -21.0824 0 -0 67.8907 PRESSURE: 2626500 -11823.7 -408.798 -136.976 -408.798 -11042.6 -309.039 -150.453 -316.171 -13544.4 GPRESSURE: 2626500 499.619 -289.362 -225.577 -269.758 749.314 -241.88 -201.842 -130.411 -1105.52 PRESSAVG: 2626500 517.49 -116.205 -0.367956 -116.205 637.125 -179.782 -7.43054 -181.036 -1160.79 GPRESSAVG: 2626500 517.967 -106.19 20.5081 -135.624 640.878 -171.214 -24.7423 -181.792 -1167.54 ENERGY: 2626500 6367.9886 12204.9199 5059.8853 242.5433 -113476.1059 1291.4077 2.2731 0.0000 35497.9005 -52809.1876 311.0105 -88307.0881 -52618.3897 310.5339 -12136.9206 47.8053 456541.9584 -2.0599 -2.8995 SMD 2626600 -18.3754 -5.62932 -21.1124 0 -0 77.9707 PRESSURE: 2626600 -12102.3 -336.268 106.264 -336.268 -11406.9 -168.092 97.8091 -183.401 -13864.1 GPRESSURE: 2626600 480.03 -308.34 -58.1813 -396.829 534.006 -66.2163 3.93176 -49.7201 -1550.69 PRESSAVG: 2626600 450.115 -108.101 -105.199 -108.101 742.113 -139.184 -115.065 -146.881 -1217.67 GPRESSAVG: 2626600 448.664 -115.808 -109.812 -92.3268 745.065 -147.827 -118.358 -144.402 -1217.08 ENERGY: 2626600 6379.1937 12280.3862 5057.5804 256.4836 -113338.4673 1174.7679 1.9482 0.0000 35275.3021 -52912.8051 309.0603 -88188.1072 -52723.1159 310.3861 -12457.7880 -178.8843 456867.5931 -8.4821 -7.7838 SMD 2626700 -18.3523 -6.61813 -20.8533 0 0 -12.4176 PRESSURE: 2626700 -11408.7 32.9458 -40.1302 32.9458 -11747.3 -151.653 -42.1885 -173.761 -13155.7 GPRESSURE: 2626700 518.046 -55.5121 -19.9915 23.0285 495.304 -43.4147 -17.7535 -181.529 -1010.82 PRESSAVG: 2626700 518.999 8.29893 4.80895 8.29893 613.948 -98.3655 -1.93153 -118.215 -1081.48 GPRESSAVG: 2626700 518.381 9.23748 9.08546 9.92352 616.759 -104.268 8.86991 -122.445 -1088.99 ENERGY: 2626700 6364.9309 12234.9323 5035.4703 247.6220 -113192.4029 1163.1058 2.5424 0.0000 35250.8215 -52892.9776 308.8458 -88143.7992 -52708.7564 309.8727 -12103.8884 0.8436 458127.2096 17.1569 15.3847 SMD 2626800 -19.0142 -6.43285 -21.19 0 -0 104.217 PRESSURE: 2626800 -11660.5 198.123 162.257 198.123 -11712.8 68.9494 155.667 60.7854 -13634.6 GPRESSURE: 2626800 478.842 -62.8974 45.3454 228.151 681.712 102.559 88.92 27.7546 -1388.47 PRESSAVG: 2626800 576.552 -24.9564 85.0908 -24.9564 562.262 -130.937 81.3689 -145.917 -1124.34 GPRESSAVG: 2626800 570.126 -23.909 79.6077 -29.2433 558.591 -119.841 84.1751 -145.722 -1113.24 ENERGY: 2626800 6462.9078 12269.6097 4993.0004 215.3439 -113192.1948 1176.4521 2.0341 0.0000 35252.0080 -52820.8388 308.8562 -88072.8467 -52640.5097 309.9581 -12335.9641 -75.9722 458207.5298 4.8235 5.1578 SMD 2626900 -19.2504 -6.62917 -20.8234 0 0 -23.4871 PRESSURE: 2626900 -12461.6 -188.008 -111.223 -188.008 -11721.6 -39.5498 -119.83 -50.2254 -13920.4 GPRESSURE: 2626900 -159.315 -14.7282 -90.26 -60.6998 570.989 -98.9707 -52.4362 -172.755 -1534.66 PRESSAVG: 2626900 509.042 62.27 -28.1973 62.27 610.683 -103.312 -24.8398 -116.183 -1108.13 GPRESSAVG: 2626900 519.956 55.1737 -29.0562 64.0633 610.951 -111.221 -31.8018 -112.428 -1122.18 ENERGY: 2626900 6495.4134 12142.2130 5058.5132 234.3447 -113277.6999 1200.6131 1.5998 0.0000 35337.6679 -52807.3347 309.6067 -88145.0026 -52617.1052 309.7188 -12701.1985 -374.3270 457328.1247 3.8649 2.9079 SMD 2627000 -19.2782 -6.526 -21.1509 0 -0 89.9249 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2627000 -11053.2 -227.463 -29.5036 -227.463 -11133.3 -285.119 -40.0548 -303.377 -13236.2 GPRESSURE: 2627000 680.577 -6.19565 119.535 -76.5675 787.239 -208.458 56.2857 -258.974 -1123.94 PRESSAVG: 2627000 621.164 -44.6804 101.765 -44.6804 570.34 -29.8635 96.1606 -44.1939 -1161.11 GPRESSAVG: 2627000 617.872 -34.4316 103.216 -41.7184 563.652 -30.737 101.299 -37.2336 -1155.89 TIMING: 2627000 CPU: 31371.6, 0.0230549/step Wall: 31371.6, 0.0230549/step, 29.664 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2627000 6304.4973 12164.0770 5059.2075 252.0933 -113293.4891 1164.9770 1.9546 0.0000 35530.1945 -52816.4880 311.2935 -88346.6826 -52619.1880 310.2433 -11807.5718 114.6256 457560.6298 10.1307 8.5429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2627000 WRITING COORDINATES TO DCD FILE AT STEP 2627000 WRITING COORDINATES TO RESTART FILE AT STEP 2627000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2627000 FINISHED WRITING RESTART VELOCITIES SMD 2627100 -19.212 -6.5534 -20.8996 0 -0 2.29788 PRESSURE: 2627100 -11523.7 -134.094 133.177 -134.094 -11327.9 -123.69 121.075 -148.107 -13845.3 GPRESSURE: 2627100 458.857 -152.552 131.589 -49.1276 851.837 82.2544 124.935 -61.5322 -1544.66 PRESSAVG: 2627100 590.871 -23.7717 7.61046 -23.7717 576.664 -37.6241 13.0852 -65.8385 -1240.27 GPRESSAVG: 2627100 599.175 -38.827 9.22573 -20.7333 579.386 -39.3911 6.87758 -67.8271 -1238.26 ENERGY: 2627100 6468.6943 12136.0557 5038.2067 256.6322 -113255.4299 1129.9354 1.6907 0.0000 35389.8493 -52834.3656 310.0638 -88224.2149 -52648.8784 310.8319 -12232.2850 -77.9879 456479.6030 -24.2447 -19.8990 SMD 2627200 -18.9441 -6.04056 -20.6832 0 0 -73.2259 PRESSURE: 2627200 -11616.7 -131.699 106.891 -131.699 -11409.2 -370.404 95.5476 -397.471 -12835.8 GPRESSURE: 2627200 772.351 -46.5858 167.192 11.7127 812.306 -154.237 295.01 -28.8077 -668.938 PRESSAVG: 2627200 494.03 22.2395 -42.449 22.2395 619.341 -65.5043 -43.3638 -98.7002 -1108.27 GPRESSAVG: 2627200 492.731 39.4679 -51.6999 16.7507 622.061 -55.7841 -34.411 -113.052 -1101.57 ENERGY: 2627200 6387.0058 12180.7214 5087.9295 257.7115 -113367.5478 1107.4708 2.3002 0.0000 35455.9804 -52888.4281 310.6432 -88344.4086 -52695.2660 309.6754 -11953.8901 305.2396 455344.9356 1.7015 4.4085 LDB: ============= START OF LOAD BALANCING ============== 31383.9 LDB: ============== END OF LOAD BALANCING =============== 31383.9 SMD 2627300 -19.1178 -5.80122 -21.015 0 -0 41.6736 PRESSURE: 2627300 -11751.6 240.238 332.92 240.238 -11230.6 -59.249 354.981 -98.4903 -13114.5 GPRESSURE: 2627300 598.683 4.56957 250.222 58.3417 966.119 -31.3034 319.164 -26.4418 -1080.64 PRESSAVG: 2627300 549.447 54.3309 28.4249 54.3309 673.57 38.5039 32.4069 6.63072 -1164.33 GPRESSAVG: 2627300 546.824 39.0298 32.6855 58.6342 669.867 26.696 35.2322 5.77827 -1174.12 ENERGY: 2627300 6377.6791 12384.6519 5075.5844 241.3890 -113235.4434 1051.9583 1.6564 0.0000 35173.7396 -52928.7846 308.1704 -88102.5242 -52741.2294 309.5998 -12032.2495 161.3866 455999.1547 19.5608 14.1886 LDB: ============= START OF LOAD BALANCING ============== 31386.2 LDB: TIME 31386.2 LOAD: AVG 1.51754 MAX 1.56314 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23694 LDB: TIME 31386.2 LOAD: AVG 1.51754 MAX 1.56314 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23694 LDB: ============== END OF LOAD BALANCING =============== 31386.2 SMD 2627400 -19.0853 -5.80203 -21.2523 0 -0 123.767 PRESSURE: 2627400 -12469 -14.6787 186.47 -14.6787 -11760.6 160.863 191.84 137.449 -14109.7 GPRESSURE: 2627400 248.687 25.1701 171.307 15.093 551.145 100.92 120.866 93.2662 -1618.85 PRESSAVG: 2627400 565.943 7.57897 102.502 7.57897 655.262 -2.12639 109.99 -29.4037 -1198.25 GPRESSAVG: 2627400 560.556 15.4716 103.374 0.72711 656.788 5.83018 93.7569 -16.7286 -1201.9 ENERGY: 2627400 6401.0345 12351.1275 5001.6185 254.8518 -113186.4848 910.0688 2.2848 0.0000 35231.9135 -53033.5855 308.6801 -88265.4989 -52851.4688 308.9752 -12779.7944 -273.0051 455553.4228 7.6513 5.1486 SMD 2627500 -18.7559 -5.64581 -21.2298 0 -0 115.624 PRESSURE: 2627500 -11266.2 -15.7753 -176.004 -15.7753 -11613.5 141.111 -204.666 137.62 -12402.4 GPRESSURE: 2627500 967.592 -182.97 146.116 -160.817 719.562 -36.5668 -43.1371 24.0185 -449.674 PRESSAVG: 2627500 535.449 -19.067 16.8715 -19.067 631.007 58.5117 -3.43997 49.5837 -1147.02 GPRESSAVG: 2627500 537.485 -15.4048 18.5457 -23.3016 624.827 51.3291 12.1532 52.1557 -1142.68 ENERGY: 2627500 6442.7328 12268.0252 5071.6359 273.1807 -113126.0653 857.1360 2.7812 0.0000 35146.1376 -53064.4359 307.9286 -88210.5735 -52887.0934 309.2307 -11760.6988 412.4933 455164.9643 6.4774 6.5457 SMD 2627600 -18.6101 -5.58303 -21.2414 0 -0 119.302 PRESSURE: 2627600 -12236.1 -46.8775 22.0677 -46.8775 -11879.5 -233.823 -7.98938 -232.856 -13955.1 GPRESSURE: 2627600 -2.42905 -109.934 200.31 -217.015 -55.2251 -131.533 89.3047 -309.19 -2001.54 PRESSAVG: 2627600 626.966 18.8132 78.8619 18.8132 554.614 15.946 48.0143 11.8685 -1131.07 GPRESSAVG: 2627600 627.78 17.9121 84.2784 30.217 554.361 22.1818 42.8104 3.78875 -1133.44 ENERGY: 2627600 6481.1407 12148.0478 5036.6944 252.1805 -113297.1381 916.5772 3.1148 0.0000 35320.3902 -53138.9925 309.4553 -88459.3827 -52952.2781 308.9580 -12690.2170 -686.3989 455791.6570 16.8368 16.2328 SMD 2627700 -18.9488 -5.70798 -20.8579 0 0 -14.2663 PRESSURE: 2627700 -11488.9 218.759 67.7645 218.759 -10977.9 -446.928 49.8762 -448.217 -12894.2 GPRESSURE: 2627700 743.761 193.41 282.356 72.3169 979.632 -340.075 68.5132 -37.7554 -795.933 PRESSAVG: 2627700 539.932 -21.7615 62.8576 -21.7615 575.072 -63.7136 38.2834 -64.0557 -1215.33 GPRESSAVG: 2627700 540.752 -24.5063 61.4219 -28.7216 577.095 -53.5285 38.6182 -65.1341 -1209.19 ENERGY: 2627700 6430.8672 12360.2548 5017.1579 256.1599 -113568.6124 1115.8206 2.8968 0.0000 35276.2690 -53109.1863 309.0687 -88385.4552 -52931.3883 309.3669 -11786.9923 309.1536 456137.3297 -33.4425 -30.4467 SMD 2627800 -19.2365 -6.5453 -20.8926 0 0 -2.56589 PRESSURE: 2627800 -11406.3 -408.333 193.465 -408.333 -11405 -690.23 182.706 -685.73 -13019.9 GPRESSURE: 2627800 561.329 -186.155 138.753 -72.7305 717.381 -344.304 243.61 -400.177 -964.924 PRESSAVG: 2627800 548.216 -64.819 69.7595 -64.819 562.72 19.2504 59.7855 21.9988 -1101.89 GPRESSAVG: 2627800 549.741 -57.3192 69.1739 -57.9252 572.517 12.91 58.5709 19.9026 -1108.63 ENERGY: 2627800 6420.3239 12262.6389 5121.7784 246.5106 -113903.7373 1312.2553 2.0560 0.0000 35405.0983 -53133.0759 310.1975 -88538.1742 -52946.9172 310.0994 -11943.7702 104.5951 454981.8978 3.0161 4.5433 SMD 2627900 -18.7829 -6.64333 -20.8792 0 0 -7.5868 PRESSURE: 2627900 -11262.9 139.504 222.523 139.504 -11384.7 -171.786 214.35 -163.141 -12979 GPRESSURE: 2627900 713.579 155.482 40.9108 -118.351 603.494 -128.274 -10.6486 -162.954 -800.538 PRESSAVG: 2627900 614.079 -106.227 62.2124 -106.227 534.938 -109.799 54.2705 -101.556 -1087.25 GPRESSAVG: 2627900 615.76 -107.529 52.119 -111.729 531.081 -114.722 48.668 -101.816 -1082.83 ENERGY: 2627900 6312.1946 12166.1788 5077.5819 250.4497 -113801.5052 1338.7087 1.5912 0.0000 35460.7202 -53194.0801 310.6848 -88654.8002 -53007.4629 309.6936 -11875.5047 172.1782 454184.9853 20.5895 21.3360 SMD 2628000 -19.2847 -6.04986 -20.4703 0 0 -149.968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2628000 -11501.1 92.1293 690.672 92.1293 -11690.9 -95.2006 712.838 -101.899 -12833 GPRESSURE: 2628000 952.62 -92.1659 252.26 -190.034 701.981 -223.599 337.64 -143.164 -609.137 PRESSAVG: 2628000 538.833 105.737 45.4641 105.737 419.165 -50.6224 39.2719 -47.7893 -1102.77 GPRESSAVG: 2628000 545.495 116.074 50.2348 99.2982 424.342 -56.9745 46.6148 -47.594 -1100.25 TIMING: 2628000 CPU: 31394.6, 0.0229305/step Wall: 31394.6, 0.0229305/step, 29.4976 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2628000 6379.6387 12333.5761 5020.0505 264.6011 -113398.8556 1125.8687 1.6456 0.0000 35045.9050 -53227.5700 307.0504 -88273.4750 -53048.6537 309.2720 -12008.3583 348.4879 455157.3131 -48.2561 -43.4708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2628000 WRITING COORDINATES TO DCD FILE AT STEP 2628000 WRITING COORDINATES TO RESTART FILE AT STEP 2628000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2628000 FINISHED WRITING RESTART VELOCITIES SMD 2628100 -18.7443 -6.20521 -20.7027 0 0 -69.5977 PRESSURE: 2628100 -12043.9 125.284 363.549 125.284 -11913.1 25.344 355.2 22.2814 -13165.2 GPRESSURE: 2628100 395.145 -0.341772 87.5217 48.4047 628.052 -8.21211 163.299 60.8468 -1120.53 PRESSAVG: 2628100 581.67 36.9358 132.599 36.9358 533.981 -76.3073 136.304 -79.1138 -1123.28 GPRESSAVG: 2628100 571.676 3.00235 131.925 40.3023 535.95 -79.8725 130.842 -79.833 -1118.12 ENERGY: 2628100 6501.3936 12280.9026 5052.9046 260.7660 -113749.0103 1309.3922 0.7595 0.0000 35151.6199 -53191.2718 307.9766 -88342.8917 -53006.4358 309.6934 -12374.0528 -32.4426 455243.9278 -2.5415 -3.4993 SMD 2628200 -19.116 -5.99361 -21.1562 0 -0 87.6106 PRESSURE: 2628200 -11679 -321.583 261.646 -321.583 -12672.7 168.881 257.28 171.455 -13287.4 GPRESSURE: 2628200 607.074 -235.215 135.621 -198.496 281.837 67.8104 -28.347 29.4214 -1138.63 PRESSAVG: 2628200 564.105 19.71 179.193 19.71 533.169 -49.1081 173.023 -46.3459 -1063.03 GPRESSAVG: 2628200 568.124 43.2832 185.129 22.9543 526.935 -43.5852 177.7 -39.0821 -1070.93 ENERGY: 2628200 6450.6648 12298.0506 5012.0959 247.0867 -113694.9135 1338.7773 0.3390 0.0000 35050.7753 -53297.1238 307.0931 -88347.8991 -53108.4194 309.9952 -12546.3666 -83.2412 454718.2326 11.4144 8.0449 SMD 2628300 -19.1833 -5.93565 -21.4438 0 -0 187.177 PRESSURE: 2628300 -11240.8 267.018 -162.495 267.018 -11794.8 -233.4 -152.328 -246.76 -13190.7 GPRESSURE: 2628300 995.722 198.158 -49.6259 201.088 800.825 -89.805 -15.8512 -126.017 -794.202 PRESSAVG: 2628300 606.569 -4.25951 168.999 -4.25951 593.985 -77.3884 180.562 -82.8081 -1259.84 GPRESSAVG: 2628300 605.682 -3.47404 161.414 -3.90629 590.537 -77.6525 190.446 -88.199 -1257.98 ENERGY: 2628300 6411.9246 12299.4955 5020.1458 241.0842 -113907.7946 1425.0269 0.6923 0.0000 35247.8393 -53261.5861 308.8196 -88509.4253 -53076.1101 309.4770 -12075.4266 334.1150 454594.7912 -19.7615 -20.5860 SMD 2628400 -19.4581 -6.70118 -21.4185 0 -0 178.057 PRESSURE: 2628400 -11327.9 183.232 342.076 183.232 -12566.2 -447.949 335.64 -456.631 -13318.1 GPRESSURE: 2628400 641.728 260.779 399.345 19.4046 -114.659 -260.088 305.916 -280.243 -1133.3 PRESSAVG: 2628400 660.551 88.5078 107.66 88.5078 472.73 -86.7969 110.725 -99.214 -1140.29 GPRESSAVG: 2628400 649.111 76.1984 110.281 87.9729 467.996 -83.8435 102.555 -97.6231 -1136.93 ENERGY: 2628400 6508.4157 12108.3418 5026.8087 256.2084 -113558.3783 1096.8487 0.6066 0.0000 35360.5675 -53200.5810 309.8073 -88561.1485 -53018.7905 309.3626 -12404.0541 -202.0784 455215.9266 -2.3373 -6.6064 SMD 2628500 -19.2876 -6.72869 -20.8817 0 0 -8.801 PRESSURE: 2628500 -11082.3 -155.941 166.367 -155.941 -11863.3 -177.656 163.65 -176.856 -13089.3 GPRESSURE: 2628500 789.176 -115.496 2.51951 -203.072 341.391 -196.781 36.6099 6.78123 -1171.58 PRESSAVG: 2628500 718.348 -7.92951 129.699 -7.92951 404.37 -113.761 119.478 -114.91 -1148.83 GPRESSAVG: 2628500 724.357 -9.1579 131.97 -9.33571 403.592 -108.33 112.983 -125.34 -1156.4 ENERGY: 2628500 6404.5558 12275.7576 4998.2696 258.2317 -113479.2845 1083.3326 0.6233 0.0000 35283.8312 -53174.6827 309.1350 -88458.5139 -52985.8835 309.5825 -12011.6338 -13.6716 455980.3908 -8.7059 -9.4832 SMD 2628600 -19.3829 -6.70029 -20.8948 0 0 -4.57068 PRESSURE: 2628600 -11212.5 259.461 289.19 259.461 -11314.3 -58.3456 283.35 -64.5698 -13539.8 GPRESSURE: 2628600 653.622 -8.35309 4.13223 260.814 484.646 12.4183 146.822 -39.0722 -1508.57 PRESSAVG: 2628600 633.966 -23.7595 114.829 -23.7595 561.174 -45.8188 113.495 -47.8972 -1167.06 GPRESSAVG: 2628600 637.225 -21.2483 116.611 -17.6212 569.033 -48.8296 106.8 -38.1658 -1168.12 ENERGY: 2628600 6473.2632 12180.5803 5062.6932 245.3346 -113523.7971 1175.5805 0.6144 0.0000 35280.2353 -53105.4957 309.1035 -88385.7310 -52916.6988 309.2547 -12022.2176 -123.4335 455377.7256 9.3615 12.7120 SMD 2628700 -19.4533 -6.51121 -21.5575 0 -0 225.302 PRESSURE: 2628700 -11744.3 -149.99 -68.5436 -149.99 -11794 -248.102 -64.3752 -265.409 -13299.5 GPRESSURE: 2628700 298.251 -42.7852 -68.2648 -24.1269 13.0994 -410.499 -7.29106 -152.357 -1411 PRESSAVG: 2628700 680.892 42.5035 36.3115 42.5035 579.143 -2.47889 39.9548 -16.2674 -1191.74 GPRESSAVG: 2628700 678.424 50.1609 29.4348 36.6385 584.401 0.743375 46.3453 -15.0096 -1183.36 ENERGY: 2628700 6372.6073 12339.5965 5073.9958 242.6223 -113529.3277 1247.3248 1.1576 0.0000 35211.0856 -53040.9378 308.4976 -88252.0234 -52856.1174 309.9108 -12279.2653 -366.5501 455516.3441 22.7638 26.4869 SMD 2628800 -19.2434 -6.47917 -21.2158 0 -0 106.246 PRESSURE: 2628800 -11096.4 -71.4897 11.1706 -71.4897 -11677.8 242.433 1.2305 225 -12187 GPRESSURE: 2628800 1231.35 -92.6828 25.0382 -16.5381 820.79 98.8051 205.393 38.963 -148.924 PRESSAVG: 2628800 664.019 -24.033 58.8313 -24.033 551.623 -29.3857 55.2963 -46.2123 -1132.46 GPRESSAVG: 2628800 673.438 -17.0095 53.1577 -28.0897 550.489 -35.7681 64.7517 -57.4414 -1141.87 ENERGY: 2628800 6357.0218 12151.5619 5037.9907 254.9869 -113704.5497 1398.5813 2.4556 0.0000 35467.4903 -53034.4613 310.7441 -88501.9516 -52846.1016 309.5144 -11653.7387 634.4052 453869.2092 27.7259 27.3506 SMD 2628900 -19.0718 -6.57086 -20.9503 0 -0 13.6633 PRESSURE: 2628900 -12016 111.441 152.875 111.441 -11505.9 -25.9223 148.087 -54.125 -13176.6 GPRESSURE: 2628900 269.694 2.2623 181.014 129.473 691.25 83.4768 218.081 170.871 -1193.34 PRESSAVG: 2628900 650.533 11.8313 95.6166 11.8313 544.413 -25.962 91.7714 -47.3738 -1142.31 GPRESSAVG: 2628900 646.511 -4.6793 99.6976 21.0058 548.256 -18.4396 82.2175 -34.4065 -1141.42 ENERGY: 2628900 6473.8983 12217.9425 5046.3819 243.0648 -113343.7078 1086.7753 2.1780 0.0000 35281.9999 -52991.4670 309.1189 -88273.4669 -52799.7886 309.5798 -12232.8146 -77.4654 454539.7107 17.5452 17.7808 SMD 2629000 -19.5283 -6.62201 -21.037 0 -0 43.4171 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2629000 -11336 -142.347 154.148 -142.347 -11917.6 -283.382 164.571 -306.815 -13424.9 GPRESSURE: 2629000 761.73 -143.833 -18.8856 41.7919 614.046 -146.199 200.365 -208.168 -1124.52 PRESSAVG: 2629000 583.329 -29.3888 8.86785 -29.3888 473.76 -65.2142 17.3708 -92.1469 -1165.54 GPRESSAVG: 2629000 579.004 -22.7741 4.65903 -25.0178 466.957 -76.0805 25.2015 -90.2425 -1153.37 TIMING: 2629000 CPU: 31417.5, 0.0229409/step Wall: 31417.5, 0.0229409/step, 29.5046 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2629000 6478.9952 12252.4203 5076.8327 249.2500 -113614.9332 1206.0472 1.2692 0.0000 35313.5140 -53036.6045 309.3950 -88350.1186 -52856.8889 309.5800 -12226.1788 83.7529 454406.1117 -36.1495 -35.8018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2629000 WRITING COORDINATES TO DCD FILE AT STEP 2629000 WRITING COORDINATES TO RESTART FILE AT STEP 2629000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2629000 FINISHED WRITING RESTART VELOCITIES SMD 2629100 -19.6267 -6.65935 -21.0345 0 -0 42.2009 PRESSURE: 2629100 -11410.8 -523.496 208.706 -523.496 -11743.8 -51.9418 250.593 -80.414 -13370.3 GPRESSURE: 2629100 746.251 -494.214 110.415 -329.666 784.131 -47.6758 205.267 -138.239 -895.39 PRESSAVG: 2629100 631.097 -157.596 5.38565 -157.596 525.369 -123.934 25.7851 -144.601 -1157.1 GPRESSAVG: 2629100 626.324 -147.639 15.0293 -166.337 529.246 -124.071 18.6983 -147.2 -1162.81 ENERGY: 2629100 6492.0324 12338.3493 5048.3698 247.9627 -113570.8500 1209.5516 1.8966 0.0000 35152.5637 -53080.1239 307.9849 -88232.6876 -52902.2369 310.2952 -12174.9786 211.6641 454337.2285 -0.2126 -2.4140 SMD 2629200 -19.3771 -6.5734 -20.9517 0 -0 13.0961 PRESSURE: 2629200 -12018.9 -169.427 -255.177 -169.427 -12118.5 -244.027 -256.316 -263.625 -13777.1 GPRESSURE: 2629200 -24.6493 42.8623 -139.648 -35.3517 81.9415 -186.036 -13.1284 -26.45 -1597.67 PRESSAVG: 2629200 504.403 -131.584 79.8259 -131.584 489.633 -122.703 102.026 -146.822 -1077.81 GPRESSAVG: 2629200 502.444 -142.355 75.7283 -121.495 489.316 -112.927 100.539 -150.834 -1074.32 ENERGY: 2629200 6422.4276 12219.7162 5014.4466 248.0965 -113131.5558 916.1680 1.4626 0.0000 35183.3698 -53125.8685 308.2548 -88309.2383 -52938.7462 309.8130 -12638.1273 -513.4598 455755.1085 -27.9260 -27.5194 SMD 2629300 -19.0492 -6.38769 -21.0288 0 -0 39.5498 PRESSURE: 2629300 -11419.5 -43.0652 108.571 -43.0652 -11649 65.2603 103.804 46.2964 -13580.2 GPRESSURE: 2629300 725.279 -6.55007 175.878 -35.2849 750.502 56.6148 211.11 -38.3449 -1094.17 PRESSAVG: 2629300 594.496 -28.885 -37.2818 -28.885 556.017 -96.932 -44.248 -114.824 -1028.65 GPRESSAVG: 2629300 603.36 -29.9961 -42.2926 -31.2349 554.074 -95.6705 -32.6724 -117.973 -1032.05 ENERGY: 2629300 6414.1648 12231.0401 5013.5137 243.2912 -113648.8605 1120.7165 0.7436 0.0000 35470.0650 -53155.3257 310.7666 -88625.3907 -52965.2928 310.2845 -12216.2252 127.2048 455373.0440 40.6224 41.7941 SMD 2629400 -19.0848 -6.67041 -21.0581 0 -0 49.354 PRESSURE: 2629400 -11700.1 -12.6419 -272.611 -12.6419 -11682.5 -11.9011 -275.702 -25.7379 -13402.3 GPRESSURE: 2629400 583.943 -66.1325 -249.61 -60.6607 384.752 38.7573 -264.666 -65.7432 -1405.56 PRESSAVG: 2629400 552.088 -62.4544 -53.7701 -62.4544 493.231 -102.771 -55.2914 -117.967 -1221.73 GPRESSAVG: 2629400 557.145 -56.2804 -40.5383 -67.5574 491.472 -113.821 -68.379 -107.249 -1230.5 ENERGY: 2629400 6362.8195 12208.3720 4977.1433 249.7944 -113496.7699 1235.8396 0.5771 0.0000 35289.5474 -53172.6765 309.1851 -88462.2240 -52985.7962 308.7940 -12261.5935 -145.6222 456084.4999 -58.8040 -60.6287 SMD 2629500 -19.4772 -6.69451 -21.2993 0 -0 132.821 PRESSURE: 2629500 -11790.8 -291.104 9.31447 -291.104 -11264.9 -191.762 6.75579 -211.24 -13226.2 GPRESSURE: 2629500 580.064 -236.123 -53.2487 -272.203 1040.59 -257.352 67.9838 -137.233 -1228.4 PRESSAVG: 2629500 531.972 -87.0601 6.60693 -87.0601 644.944 19.3549 2.65428 4.40835 -1103.01 GPRESSAVG: 2629500 520.345 -85.5364 -0.331975 -90.0926 646.805 26.5486 0.33162 -3.55387 -1098.45 ENERGY: 2629500 6339.9587 12354.8621 5045.1410 256.8985 -113592.9679 1336.8764 1.5626 0.0000 35224.9415 -53032.7270 308.6190 -88257.6685 -52855.9652 308.8615 -12093.9748 130.7514 456798.4573 24.6354 22.9015 SMD 2629600 -19.3302 -6.56165 -21.1701 0 -0 87.5775 PRESSURE: 2629600 -11950.8 52.9095 213.483 52.9095 -11521.2 -41.7411 213.604 -63.93 -13040.5 GPRESSURE: 2629600 563.355 207.125 46.2445 245.573 785.655 27.0489 246.902 122.66 -1129.18 PRESSAVG: 2629600 555.435 -44.3349 -55.1233 -44.3349 614.726 -21.815 -56.0021 -41.9217 -1228.95 GPRESSAVG: 2629600 560.326 -49.7247 -57.5698 -32.0865 614.566 -33.3347 -34.545 -27.2699 -1227.92 ENERGY: 2629600 6346.2911 12272.4205 4988.0966 244.5161 -113164.0350 1094.8799 1.2494 0.0000 35197.4597 -53019.1217 308.3783 -88216.5815 -52832.3738 309.1512 -12170.8544 73.2764 456567.5383 -19.5964 -17.6749 SMD 2629700 -19.4024 -6.31933 -21.5315 0 -0 212.778 PRESSURE: 2629700 -11725.9 12.7263 220.738 12.7263 -11814.3 -338.837 221.066 -356.903 -13133 GPRESSURE: 2629700 995.92 111.563 198.999 -106.538 643.826 -166.86 45.3918 -117.237 -1107.9 PRESSAVG: 2629700 522.741 -71.3805 16.1102 -71.3805 547.358 -63.7128 21.6384 -85.5755 -1018.64 GPRESSAVG: 2629700 527.795 -71.2265 14.1141 -79.7464 543.718 -60.3695 15.1469 -92.0799 -1016.23 ENERGY: 2629700 6317.9989 12250.8582 5054.7326 228.9564 -113557.7877 1400.9731 1.0292 0.0000 35227.4524 -53075.7869 308.6410 -88303.2393 -52893.2217 309.0878 -12224.3915 177.2811 454866.7755 17.1518 18.4282 SMD 2629800 -19.3397 -6.82759 -20.8925 0 0 -9.55874 PRESSURE: 2629800 -11941.8 -233.134 -199.948 -233.134 -11869.4 92.7434 -198.868 77.5333 -13479.4 GPRESSURE: 2629800 307.114 -111.634 -207.652 -67.1226 394.93 110.798 -149.051 96.111 -1198.09 PRESSAVG: 2629800 548.716 26.452 12.1366 26.452 707.639 -33.8388 23.9508 -53.6391 -1164.26 GPRESSAVG: 2629800 545.526 28.0867 9.90319 25.336 704.216 -29.1489 17.6103 -50.3267 -1169.21 ENERGY: 2629800 6463.3062 12288.3873 4972.6057 235.3573 -113320.7793 1141.2998 0.8258 0.0000 35107.3510 -53111.6462 307.5888 -88218.9971 -52930.0345 308.8157 -12430.2055 -165.3499 455498.2595 30.6992 26.8456 SMD 2629900 -19.4618 -6.5487 -21.2752 0 -0 123.044 PRESSURE: 2629900 -11961.3 110.675 73.6082 110.675 -10891.5 175.734 70.6576 165.138 -13705.1 GPRESSURE: 2629900 138.391 30.1112 50.3944 219.589 969.822 330.319 15.4189 76.6724 -1548.24 PRESSAVG: 2629900 610.057 -38.4747 48.1129 -38.4747 688.625 99.9287 48.8309 85.4098 -1224.43 GPRESSAVG: 2629900 608.743 -35.2708 52.2903 -39.3411 695.133 104.417 52.6936 77.7884 -1224.72 ENERGY: 2629900 6450.8601 12165.9604 4965.6710 239.6741 -113133.0289 1055.2808 1.0278 0.0000 35163.3079 -53091.2469 308.0790 -88254.5548 -52909.4183 308.9128 -12185.9702 -146.6771 455615.5966 24.7500 26.3848 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2630000 -19.2211 -5.98649 -20.8272 0 0 -32.9452 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2630000 -11267.8 -101.783 198.562 -101.783 -11809.7 5.50331 201.886 -4.48115 -12894.4 GPRESSURE: 2630000 693.59 -141.769 183.484 49.3168 102.495 -120.198 5.87438 -34.9973 -1076.04 PRESSAVG: 2630000 587.655 23.766 77.9314 23.766 612.798 -84.2132 86.3642 -100.479 -1201.84 GPRESSAVG: 2630000 588.707 25.4364 75.3803 32.0972 617.865 -86.8927 82.4953 -92.9584 -1204.44 TIMING: 2630000 CPU: 31440.4, 0.0228555/step Wall: 31440.4, 0.0228555/step, 29.3884 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630000 6390.8216 12257.2285 5003.7945 243.9289 -113195.6911 1040.5973 0.9442 0.0000 35168.1536 -53090.2225 308.1215 -88258.3761 -52901.4698 308.8023 -11990.6109 -93.3173 455299.3755 -0.4620 0.7099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2630000 WRITING COORDINATES TO DCD FILE AT STEP 2630000 WRITING COORDINATES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART VELOCITIES SMD 2630100 -19.3075 -6.03936 -21.2105 0 -0 99.8854 PRESSURE: 2630100 -11487.1 -203.106 145.985 -203.106 -11419.7 -6.16919 150.011 -23.3135 -12970.5 GPRESSURE: 2630100 591.354 -106.677 -8.42671 -46.6 732.581 172.994 4.26404 91.6892 -989.492 PRESSAVG: 2630100 605.848 53.0959 -54.0161 53.0959 532.587 -55.677 -46.0018 -66.7778 -1126.3 GPRESSAVG: 2630100 608.557 45.5844 -47.1569 49.5231 536.316 -54.0726 -47.81 -77.7515 -1126.28 ENERGY: 2630100 6376.6364 12161.4172 5017.6975 247.7278 -113409.2056 1337.8711 2.2971 0.0000 35182.7629 -53082.7956 308.2495 -88265.5585 -52898.2831 308.4887 -11959.0851 111.4809 454851.8330 4.0447 6.1959 SMD 2630200 -19.1963 -6.11062 -21.2508 0 -0 113.534 PRESSURE: 2630200 -11162.5 132.641 -174.036 132.641 -11870.3 -137.065 -183.636 -147.669 -12562.2 GPRESSURE: 2630200 740.146 -30.512 -34.8015 90.4826 557.751 -26.8719 -41.8746 89.195 -709.158 PRESSAVG: 2630200 524.539 31.3628 73.0291 31.3628 635.521 -138.317 69.7173 -153.815 -1078.07 GPRESSAVG: 2630200 524.493 35.011 72.2457 28.6729 631.509 -134.403 72.5656 -145.124 -1071.3 ENERGY: 2630200 6342.5964 12402.0986 5061.4618 268.8189 -113473.7516 1248.6173 1.8265 0.0000 35204.0573 -52944.2746 308.4361 -88148.3320 -52758.5725 309.6460 -11865.0089 196.2464 455769.2035 27.3305 28.2333 SMD 2630300 -19.2429 -5.80976 -20.9184 0 0 -2.28019 PRESSURE: 2630300 -11525.3 108.55 84.4811 108.55 -11682.1 173.539 101.852 143.155 -13413.6 GPRESSURE: 2630300 895.209 -1.00014 59.7406 193.575 953.91 5.37969 195.056 75.9964 -1268.33 PRESSAVG: 2630300 570.226 10.0892 -52.289 10.0892 614.866 -88.0301 -54.6256 -104.732 -1227.87 GPRESSAVG: 2630300 574.463 14.5374 -50.5441 5.18681 617.762 -90.6882 -45.8486 -99.944 -1229.57 ENERGY: 2630300 6403.7447 12112.2113 5049.5492 235.6472 -113391.3065 1451.2839 1.3420 0.0000 35266.0468 -52871.4814 308.9792 -88137.5282 -52689.0461 309.0682 -12207.0027 193.5954 455299.3761 -14.2597 -12.4494 SMD 2630400 -19.0861 -5.79398 -20.6586 0 0 -92.9021 PRESSURE: 2630400 -11474.5 72.3263 201.115 72.3263 -11407.7 58.6156 202.651 39.3513 -12974.2 GPRESSURE: 2630400 962.211 255.438 176.405 165.198 935.433 -143.751 73.2274 -99.1548 -902.217 PRESSAVG: 2630400 496.968 37.3111 -50.0067 37.3111 713.559 -29.0246 -34.3552 -59.2805 -1191.48 GPRESSAVG: 2630400 485.402 36.1598 -49.6247 42.3796 714.902 -30.1571 -41.608 -71.6552 -1198.16 ENERGY: 2630400 6440.4543 12355.0250 5004.4499 252.7256 -113340.1500 1267.8199 2.1396 0.0000 35138.3223 -52879.2135 307.8601 -88017.5357 -52684.7995 309.6678 -11952.1379 331.8091 455561.7028 6.3481 0.7139 SMD 2630500 -19.1087 -5.69477 -20.9114 0 0 -5.43206 PRESSURE: 2630500 -11594.6 -198.184 319.35 -198.184 -11547.5 -274.456 327.576 -303.979 -13921.7 GPRESSURE: 2630500 480.517 0.173544 209.19 -48.4323 559.998 -185.315 269.386 -313.612 -1804.36 PRESSAVG: 2630500 547.904 27.6038 53.0368 27.6038 717.607 -116.842 71.4782 -146.949 -1230.39 GPRESSAVG: 2630500 559.338 24.1363 43.0825 40.9086 711.219 -117.731 73.2156 -134.608 -1225.27 ENERGY: 2630500 6435.6487 12286.6462 5040.8079 245.2970 -113232.0648 1091.9872 2.8594 0.0000 35220.1950 -52908.6234 308.5774 -88128.8184 -52722.1705 309.8660 -12354.6126 -254.6143 456245.1412 11.7062 15.0945 SMD 2630600 -19.0774 -5.62147 -20.9311 0 -0 1.08959 PRESSURE: 2630600 -11079.5 -137.547 481.848 -137.547 -11607.6 -252.206 490.21 -282.085 -13886.4 GPRESSURE: 2630600 1370.15 61.2465 233.211 29.0904 729.408 -41.663 319.946 9.29945 -1430.68 PRESSAVG: 2630600 595.044 -22.7845 27.5158 -22.7845 681.287 -93.2178 45.3994 -130.98 -1349.31 GPRESSAVG: 2630600 587.875 -25.0578 34.8174 -32.6904 683.299 -90.902 44.7702 -135.171 -1341.34 ENERGY: 2630600 6291.3461 12078.4756 5086.7402 248.9814 -113301.9887 1146.7400 2.3130 0.0000 35404.5819 -53042.8104 310.1929 -88447.3923 -52853.1689 309.8830 -12191.1873 222.9576 454925.5585 -24.3254 -23.3890 SMD 2630700 -19.0968 -5.61075 -21.4178 0 -0 169.798 PRESSURE: 2630700 -12258.4 70.5389 -128.728 70.5389 -11755.1 15.808 -118.286 -10.3268 -14010.7 GPRESSURE: 2630700 348.047 -37.0699 9.34056 -63.9156 663.535 68.5942 -37.345 -126.869 -1369.86 PRESSAVG: 2630700 673.749 -1.19492 86.0293 -1.19492 604.991 -154.903 85.7555 -177.157 -1217.24 GPRESSAVG: 2630700 677.835 5.53386 92.1658 -6.83285 611.911 -150.891 84.0043 -180.582 -1234.48 ENERGY: 2630700 6378.1379 12289.3144 5017.1399 268.0928 -113598.8007 1299.4023 1.7335 0.0000 35277.0282 -53067.9517 309.0754 -88344.9799 -52879.2485 309.3897 -12674.7370 -119.4249 455179.3314 20.5008 18.4209 SMD 2630800 -19.3126 -6.14044 -21.0884 0 -0 55.0371 PRESSURE: 2630800 -11673.4 121.929 -1.59187 121.929 -11442.9 -68.9777 3.32703 -89.2243 -13645.9 GPRESSURE: 2630800 464.337 178.667 142.606 160.958 368.784 75.3323 84.3222 -87.7852 -1453.14 PRESSAVG: 2630800 539.493 -47.1314 -73.4532 -47.1314 577.406 5.2945 -69.7028 -16.5301 -1141.87 GPRESSAVG: 2630800 539.46 -49.7077 -76.9753 -39.435 555.972 2.00069 -58.6648 -18.0683 -1130.89 ENERGY: 2630800 6316.7676 12281.5312 5033.7232 267.6259 -113289.4648 1148.1817 1.8291 0.0000 35148.0625 -53091.7437 307.9455 -88239.8062 -52904.0662 309.1120 -12254.0493 -206.6736 456334.9854 -8.3252 -11.8195 SMD 2630900 -19.2603 -5.81994 -20.8658 0 0 -22.6528 PRESSURE: 2630900 -11341.9 127.007 60.2073 127.007 -11422.3 -440.15 80.8239 -465.539 -13194.4 GPRESSURE: 2630900 669.019 245.457 -44.7772 99.8672 596.277 -337.416 94.6975 -237.371 -1140.85 PRESSAVG: 2630900 536.911 -79.0047 -56.0093 -79.0047 706.906 -182.029 -49.4698 -203.478 -1206.9 GPRESSAVG: 2630900 536.027 -73.4563 -58.2953 -80.7564 719.918 -177.194 -57.4489 -203.814 -1217.38 ENERGY: 2630900 6255.9206 12104.2270 5058.7472 245.8886 -113388.9610 1289.8785 2.0007 0.0000 35293.3677 -53138.9307 309.2185 -88432.2985 -52949.3791 308.8536 -11986.2158 41.4822 456610.1468 12.3051 12.8557 SMD 2631000 -19.1221 -5.52013 -20.6695 0 0 -91.1875 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2631000 -11938.5 -26.3153 -173.576 -26.3153 -11557.6 276.664 -153.277 263.135 -13107 GPRESSURE: 2631000 499.976 147.216 -293.177 171.02 487.15 39.9754 -232.416 74.1146 -900.521 PRESSAVG: 2631000 503.097 34.7086 -0.252191 34.7086 623.365 -51.7227 9.30094 -67.3264 -1144.8 GPRESSAVG: 2631000 507.822 29.9206 -0.866354 26.3578 622.097 -57.2372 1.28311 -66.5675 -1136.32 TIMING: 2631000 CPU: 31463.2, 0.0228687/step Wall: 31463.2, 0.0228687/step, 29.3989 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2631000 6267.9814 12119.7757 5049.1178 253.1682 -113325.6515 1123.3969 0.7994 0.0000 35367.8610 -53143.5510 309.8712 -88511.4121 -52949.8989 308.9902 -12201.0254 28.8685 456042.8802 -6.1112 -2.1327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2631000 WRITING COORDINATES TO DCD FILE AT STEP 2631000 WRITING COORDINATES TO RESTART FILE AT STEP 2631000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2631000 FINISHED WRITING RESTART VELOCITIES SMD 2631100 -18.8969 -5.17832 -20.7653 0 0 -58.2447 PRESSURE: 2631100 -11635.1 -162.945 153.108 -162.945 -11520.1 285.519 164.149 274.372 -13457.5 GPRESSURE: 2631100 544.801 -180.789 178.294 -45.3299 720.161 29.9606 -92.2165 233.157 -1224.99 PRESSAVG: 2631100 581.998 -8.29609 -126.279 -8.29609 586.311 18.4386 -121.672 9.97041 -1157.96 GPRESSAVG: 2631100 582.709 -4.82021 -127.381 -4.73962 580.266 10.3562 -116.657 14.1346 -1162.66 ENERGY: 2631100 6408.3268 12221.2533 5058.7225 249.2951 -113464.4381 1119.2088 0.4562 0.0000 35262.0639 -53145.1114 308.9443 -88407.1753 -52970.4083 309.2953 -12204.2587 13.3252 454883.6301 3.4489 0.1066 SMD 2631200 -18.6265 -4.95826 -20.95 0 -0 5.56137 PRESSURE: 2631200 -12270.1 107.067 -115.945 107.067 -11865.1 -11.9732 -133.096 -28.496 -13528.5 GPRESSURE: 2631200 21.7151 -23.5976 -184.961 209.461 212.268 -69.3994 -238.994 233.682 -1480.63 PRESSAVG: 2631200 600.388 -8.50547 -62.9984 -8.50547 643.147 -43.7321 -70.7392 -54.1709 -1238.44 GPRESSAVG: 2631200 595.449 -11.5986 -58.5448 -4.08934 647.836 -41.3318 -85.032 -49.559 -1226.7 ENERGY: 2631200 6452.2394 12244.3686 5049.1617 239.8834 -113383.4943 1056.5954 1.6466 0.0000 35242.4541 -53097.1450 308.7725 -88339.5991 -52910.5019 308.9660 -12554.5843 -415.5481 455812.3824 1.6972 5.5287 LDB: ============= START OF LOAD BALANCING ============== 31475.4 LDB: ============== END OF LOAD BALANCING =============== 31475.4 SMD 2631300 -18.5884 -5.06512 -20.6741 0 0 -90.6527 PRESSURE: 2631300 -11467.3 -116.336 -269.975 -116.336 -11491.7 444.607 -277.298 428.959 -12954 GPRESSURE: 2631300 629.195 -166.165 -119.805 -68.9396 577.674 356.759 -168.892 357.5 -978.543 PRESSAVG: 2631300 648.175 -6.77671 -236.016 -6.77671 563.647 -22.5122 -248.654 -40.0724 -1104.45 GPRESSAVG: 2631300 645.499 -3.55593 -238.04 -13.1579 572.099 -20.2769 -234.073 -50.0361 -1106.63 ENERGY: 2631300 6237.1117 12250.5672 5028.0660 254.1138 -113230.4729 1094.2392 0.9379 0.0000 35183.0668 -53182.3704 308.2521 -88365.4371 -52995.1948 309.2642 -11971.0240 76.1087 456184.2768 35.7911 36.9889 LDB: ============= START OF LOAD BALANCING ============== 31477.7 LDB: TIME 31477.7 LOAD: AVG 1.51452 MAX 1.55834 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23264 LDB: TIME 31477.7 LOAD: AVG 1.51452 MAX 1.55834 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23264 LDB: ============== END OF LOAD BALANCING =============== 31477.7 SMD 2631400 -19.1706 -5.82711 -20.5654 0 0 -128.74 PRESSURE: 2631400 -11426.2 80.4674 -444.784 80.4674 -11335.3 179.093 -446.713 169.346 -13416 GPRESSURE: 2631400 1227 107.237 -299.956 68.8884 834.498 22.0859 -347.159 162.683 -1139.65 PRESSAVG: 2631400 592.531 0.563201 -61.8015 0.563201 622.531 97.273 -68.741 87.6828 -1233.81 GPRESSAVG: 2631400 593.48 -2.41597 -64.8139 7.69493 617.823 94.4335 -73.7746 93.4288 -1232.12 ENERGY: 2631400 6273.8187 12219.3278 5041.0343 245.3817 -113582.9264 1382.2481 0.9049 0.0000 35185.2540 -53234.9569 308.2713 -88420.2109 -53045.4901 308.8987 -12059.1626 307.2841 454907.0255 -6.2502 -6.9394 SMD 2631500 -19.4154 -6.55479 -20.8313 0 0 -36.7118 PRESSURE: 2631500 -12017.2 147.003 -51.1779 147.003 -11616.1 57.6648 -62.9177 51.6546 -13625.9 GPRESSURE: 2631500 263.964 72.5663 -84.4005 97.176 684.044 -6.00463 31.2168 26.1136 -1337.85 PRESSAVG: 2631500 580 71.0623 -146.846 71.0623 695.493 51.2887 -151.913 42.9039 -1241.03 GPRESSAVG: 2631500 580.063 66.3051 -138.344 78.4917 691.716 60.7281 -151.059 31.8293 -1240.75 ENERGY: 2631500 6353.1750 12169.0975 5028.0575 241.6496 -113568.6970 1235.3054 1.3653 0.0000 35281.3752 -53258.6715 309.1135 -88540.0467 -53073.0781 308.8807 -12419.7510 -129.9471 454832.3947 11.4887 10.3437 SMD 2631600 -19.6123 -7.01397 -21.1248 0 -0 64.9026 PRESSURE: 2631600 -11343.6 -45.3624 -184.864 -45.3624 -11251.1 -22.4731 -180.475 -37.1688 -12716.9 GPRESSURE: 2631600 804.329 103.117 -112.45 24.0987 853.969 -115.644 77.4313 183.683 -631.903 PRESSAVG: 2631600 580.324 -11.7911 -51.9432 -11.7911 684.837 76.8478 -58.8289 66.5588 -1204.47 GPRESSAVG: 2631600 578.09 -16.4845 -55.9549 -15.8935 673.999 61.1661 -46.7054 73.2054 -1206.75 ENERGY: 2631600 6368.9170 12208.4201 5014.1567 247.8871 -113313.4663 1212.8870 0.7519 0.0000 35064.7346 -53195.7120 307.2154 -88260.4465 -53016.2925 308.4470 -11770.5477 342.1317 456103.2511 20.2317 15.1129 SMD 2631700 -19.689 -7.1143 -21.2841 0 -0 119.895 PRESSURE: 2631700 -11518.3 24.342 -370.77 24.342 -11988 85.1006 -354.963 70.4139 -13967.8 GPRESSURE: 2631700 607.548 113.763 -192.409 152.827 377.82 -32.0345 -68.9006 -55.0531 -1562.97 PRESSAVG: 2631700 647.442 35.379 -105.638 35.379 681.559 72.1408 -87.3325 55.5609 -1215.58 GPRESSAVG: 2631700 656.074 50.5469 -100.643 23.4652 689.913 81.3234 -98.3119 65.2051 -1222.45 ENERGY: 2631700 6428.2392 12204.6532 5030.0015 255.4463 -113655.4486 1240.4070 1.0000 0.0000 35344.5609 -53151.1405 309.6671 -88495.7014 -52966.0225 308.5721 -12491.3798 -192.5323 455504.6956 37.8072 41.1786 SMD 2631800 -19.5264 -7.49248 -21.2234 0 -0 98.4586 PRESSURE: 2631800 -11273.2 46.2118 -538.797 46.2118 -11197.3 420.245 -538.511 419.678 -13058 GPRESSURE: 2631800 720.221 45.2966 -332.253 14.4225 988.779 346.056 -181.345 -17.0329 -750.412 PRESSAVG: 2631800 673.144 -22.3659 -57.8858 -22.3659 600.28 -7.72405 -58.6474 -12.5975 -1277.06 GPRESSAVG: 2631800 661.171 -38.088 -80.8789 -19.5406 608.643 -9.97952 -42.5689 -23.5797 -1273.04 ENERGY: 2631800 6406.9151 12124.7690 5025.4847 250.5593 -113699.3505 1426.6992 0.8020 0.0000 35409.0855 -53055.0356 310.2324 -88464.1211 -52870.9804 309.2862 -11842.8561 319.5291 455008.8729 -1.2114 -1.0740 SMD 2631900 -19.6972 -7.39121 -21.2625 0 -0 111.672 PRESSURE: 2631900 -11846.7 264.49 129.452 264.49 -11839.6 138.118 136.467 129.907 -13514.1 GPRESSURE: 2631900 321.401 298.481 -76.4607 -22.5377 410.273 -24.1895 -15.4292 9.34829 -1299.93 PRESSAVG: 2631900 590.974 4.81376 -48.3963 4.81376 541.004 96.971 -45.6158 93.2969 -1128.44 GPRESSAVG: 2631900 599.903 9.74135 -32.0363 3.61782 529.22 94.2397 -58.4058 98.264 -1125.39 ENERGY: 2631900 6344.5897 12321.3533 5093.2713 237.1425 -113065.4461 883.4306 0.7120 0.0000 35120.2472 -53064.6993 307.7018 -88184.9465 -52879.5290 308.9407 -12400.1330 -189.4200 456493.4272 1.1796 1.2429 SMD 2632000 -19.7319 -7.14538 -21.0031 0 -0 21.2365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2632000 -12048.8 -60.1822 -230.334 -60.1822 -11638.5 -115.927 -209.103 -127.856 -13555.2 GPRESSURE: 2632000 340.873 -63.3185 -88.9281 -103.857 528.962 -146.415 -20.2857 -100.667 -1367.02 PRESSAVG: 2632000 636.466 -7.05348 -53.7358 -7.05348 550.79 -73.2526 -40.4848 -81.6345 -1109.58 GPRESSAVG: 2632000 646.096 1.80219 -47.8536 -3.7638 552.977 -60.4967 -36.9111 -77.8833 -1111.05 TIMING: 2632000 CPU: 31486, 0.0228018/step Wall: 31486, 0.0228018/step, 29.3067 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2632000 6314.7340 12257.6626 5045.4295 252.3956 -113566.0791 1231.9836 0.7015 0.0000 35367.8028 -53095.3694 309.8707 -88463.1722 -52908.2643 309.3246 -12414.1349 -165.7280 454619.7223 25.8925 29.3425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2632000 WRITING COORDINATES TO DCD FILE AT STEP 2632000 WRITING COORDINATES TO RESTART FILE AT STEP 2632000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2632000 FINISHED WRITING RESTART VELOCITIES SMD 2632100 -19.6828 -7.24053 -20.6123 0 0 -114.882 PRESSURE: 2632100 -11572.8 -234.505 -199.718 -234.505 -11097.6 310.59 -195.967 310.383 -12911.1 GPRESSURE: 2632100 804.716 -196.212 -5.55717 -222.073 1048.96 130.698 12.0037 90.544 -940.217 PRESSAVG: 2632100 525.084 22.0167 -123.048 22.0167 618.829 94.3074 -100.839 85.0018 -1155.86 GPRESSAVG: 2632100 508.465 11.8558 -127.662 15.5224 621.823 89.6317 -98.5715 79.8628 -1162.08 ENERGY: 2632100 6418.2690 12193.6310 5055.1211 271.6417 -113392.7725 1212.0443 0.2611 0.0000 35182.4885 -53059.3158 308.2471 -88241.8043 -52874.3233 309.6039 -11860.5286 304.4872 454712.9243 -3.9806 -10.5975 SMD 2632200 -19.4044 -7.21464 -21.0091 0 -0 22.6136 PRESSURE: 2632200 -11975.8 -222.486 -357.141 -222.486 -11803.6 334.048 -359.017 325.349 -12867.3 GPRESSURE: 2632200 341.371 -88.8767 -287.591 -181.281 481.226 99.1559 -120.784 181.552 -988.339 PRESSAVG: 2632200 651.611 -13.4963 -54.0148 -13.4963 579.507 44.7272 -36.3918 34.4953 -1165.69 GPRESSAVG: 2632200 660.049 -5.75392 -54.9425 -6.89214 569.299 39.4212 -36.9053 37.6184 -1163.29 ENERGY: 2632200 6432.4556 12112.9339 5023.2571 253.3107 -113512.0569 1106.9977 0.1808 0.0000 35478.2886 -53104.6326 310.8387 -88582.9212 -52914.1340 309.4361 -12215.5667 -55.2474 455887.5134 21.8106 22.0178 SMD 2632300 -19.0279 -6.86941 -20.8672 0 0 -27.012 PRESSURE: 2632300 -11609.6 125.402 290.722 125.402 -12259.5 26.9852 293.725 21.3215 -13522.2 GPRESSURE: 2632300 421.452 94.1558 264.67 -4.95691 116.237 -9.88868 345.414 -150.886 -1618.54 PRESSAVG: 2632300 668.436 81.5509 -80.6423 81.5509 481.23 155.948 -80.8648 152.325 -1148.01 GPRESSAVG: 2632300 661.951 76.6701 -81.2485 81.6472 494.675 153.801 -93.0514 147.863 -1153.19 ENERGY: 2632300 6541.4222 12142.8552 5092.4871 259.3887 -113484.8734 1154.4626 1.0067 0.0000 35158.9986 -53134.2523 308.0413 -88293.2509 -52949.5395 309.7347 -12463.7743 -360.2838 456220.1885 0.5530 1.1439 SMD 2632400 -19.295 -7.06176 -21.1566 0 -0 73.1768 PRESSURE: 2632400 -10762.5 120.543 170.001 120.543 -11676.5 260.152 175.915 259.746 -12574.9 GPRESSURE: 2632400 1141.22 102.204 -7.2714 271.053 925.864 7.85953 62.223 25.9892 -655.162 PRESSAVG: 2632400 635.822 13.7092 15.2512 13.7092 572.614 73.7925 20.5352 73.2156 -1115.1 GPRESSAVG: 2632400 631.627 13.0376 6.1814 26.2494 573.889 74.0358 21.5524 76.3299 -1115.62 ENERGY: 2632400 6383.0159 12105.2821 5051.5793 247.0771 -113494.2856 1259.7353 1.8258 0.0000 35295.6687 -53150.1014 309.2387 -88445.7701 -52961.7186 308.8149 -11671.3034 470.6421 455993.6079 31.1106 29.9647 SMD 2632500 -19.7747 -6.83308 -21.1759 0 -0 79.5194 PRESSURE: 2632500 -12168.3 9.42821 -229.964 9.42821 -11809.2 550.515 -174.982 525.54 -13728.9 GPRESSURE: 2632500 100.243 -12.4873 -234.246 -82.4459 422.637 389.813 -201.302 69.7972 -1578.67 PRESSAVG: 2632500 502.134 108.421 7.14267 108.421 617.789 100.942 20.3715 93.1851 -1156.12 GPRESSAVG: 2632500 509.958 103.452 10.4881 104.888 616.592 102.492 24.3639 86.1325 -1149.81 ENERGY: 2632500 6392.7732 12097.0805 5074.3402 225.5416 -113321.4996 1229.0419 0.8848 0.0000 35207.1802 -53094.6572 308.4634 -88301.8374 -52907.4364 309.1468 -12568.8275 -351.9291 455892.0651 -12.0669 -7.7547 SMD 2632600 -19.5091 -6.83664 -20.8179 0 0 -45.1809 PRESSURE: 2632600 -11250.5 -174.598 -94.4762 -174.598 -11662.6 -122.651 -91.815 -132.559 -13112 GPRESSURE: 2632600 921.424 -265.56 21.2567 -100.2 956.35 -211.488 -27.2686 -85.4562 -763.682 PRESSAVG: 2632600 483.498 33.7599 -131.777 33.7599 647.538 110.402 -116.989 94.1419 -1154.86 GPRESSAVG: 2632600 484.657 41.3229 -121.925 31.8302 647.647 107.976 -114.122 98.0579 -1151.56 ENERGY: 2632600 6365.5131 12134.0866 4990.5094 262.8166 -113195.3001 1239.9142 0.6802 0.0000 35082.1937 -53119.5862 307.3684 -88201.7799 -52936.5845 308.1338 -12008.3612 371.3639 455062.6333 -7.9417 -6.4183 SMD 2632700 -19.6186 -6.91546 -21.2479 0 -0 103.851 PRESSURE: 2632700 -11113.5 268.647 491.114 268.647 -11487.4 0.355468 506.172 0.871222 -13573.6 GPRESSURE: 2632700 830.032 250.372 440.295 147.531 1172.6 107.65 420.13 -10.0496 -1342.29 PRESSAVG: 2632700 580.486 125.412 3.86359 125.412 606.691 100.583 19.0733 94.665 -1246.37 GPRESSAVG: 2632700 577.801 126.675 3.71582 119.593 607.771 106.813 13.7504 93.5834 -1247.16 ENERGY: 2632700 6379.2747 12195.5147 5027.0434 232.8431 -113721.8732 1471.8303 0.8601 0.0000 35260.2454 -53154.2615 308.9283 -88414.5069 -52971.5981 308.7563 -12058.1941 220.1129 454165.4854 -19.7310 -20.5301 SMD 2632800 -19.2243 -6.99194 -21.2543 0 -0 105.697 PRESSURE: 2632800 -11579 -69.5903 -34.8224 -69.5903 -12168.7 366.158 -36.8564 371.653 -13527.3 GPRESSURE: 2632800 375.787 -82.7225 -22.1134 -71.1728 583.884 249.258 -29.7338 139.86 -1566.35 PRESSAVG: 2632800 588.186 -23.8047 -120.741 -23.8047 777.437 125.153 -112.736 127.232 -1319.96 GPRESSAVG: 2632800 585.764 -24.4532 -129.827 -33.7307 775.499 118.549 -103.393 133.545 -1325.79 ENERGY: 2632800 6346.1059 12246.1005 5070.3726 225.9927 -113395.7453 1202.8823 0.3560 0.0000 35242.7365 -53061.1988 308.7749 -88303.9353 -52877.7596 309.6464 -12425.0079 -202.2265 454363.0953 15.2223 11.8246 SMD 2632900 -18.9794 -7.56973 -20.9859 0 -0 12.1165 PRESSURE: 2632900 -11457.9 -171.706 -396.688 -171.706 -11606.1 237.067 -394.272 231.913 -13030.5 GPRESSURE: 2632900 553.436 -184.209 -353.717 32.5788 874.244 59.6203 -267.241 182.346 -875.187 PRESSAVG: 2632900 650.952 -41.0539 -139.153 -41.0539 681.18 143.322 -140.61 141.57 -1239.28 GPRESSAVG: 2632900 650.011 -44.2841 -132.088 -30.8978 679.876 148.763 -141.422 134.04 -1237.69 ENERGY: 2632900 6380.5273 12104.5414 5033.0426 261.3900 -113297.3580 1135.9030 0.6261 0.0000 35338.0665 -53043.2612 309.6102 -88381.3276 -52860.6096 309.9071 -12031.5259 184.1643 454965.8603 30.9491 30.7317 SMD 2633000 -19.0775 -7.16161 -20.8741 0 0 -27.0777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2633000 -10882.3 -204.753 154.573 -204.753 -11769.7 -101.838 155.957 -101.772 -12997.8 GPRESSURE: 2633000 849.431 -122.431 129.664 -168.955 479.261 -54.5914 6.58105 -30.6018 -886.809 PRESSAVG: 2633000 598 -7.20134 -154.776 -7.20134 623.338 41.4322 -151.043 36.9468 -1267.99 GPRESSAVG: 2633000 599.598 -3.7739 -159.615 -4.03048 617.868 40.4826 -146.887 39.942 -1268.5 TIMING: 2633000 CPU: 31508.9, 0.022879/step Wall: 31508.9, 0.022879/step, 29.3995 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2633000 6305.0525 12340.0750 5029.0545 257.7896 -113200.8202 985.9616 1.2219 0.0000 35172.5827 -53109.0823 308.1603 -88281.6651 -52925.2601 309.0500 -11883.2775 147.2945 454643.4369 -15.5489 -17.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2633000 WRITING COORDINATES TO DCD FILE AT STEP 2633000 WRITING COORDINATES TO RESTART FILE AT STEP 2633000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2633000 FINISHED WRITING RESTART VELOCITIES SMD 2633100 -19.7432 -7.26893 -20.7528 0 0 -69.558 PRESSURE: 2633100 -10836.3 -66.9521 -275.862 -66.9521 -11621 13.2645 -251.057 3.18823 -13109.8 GPRESSURE: 2633100 1375.6 -40.4485 -228.823 -113.343 741.726 -154.392 -263.44 138.214 -942.078 PRESSAVG: 2633100 606.336 46.6773 -169.452 46.6773 624.143 11.8899 -160.145 5.44057 -1275.4 GPRESSAVG: 2633100 607.744 50.1555 -170.459 34.8756 625.272 5.13604 -169.911 10.1928 -1271.13 ENERGY: 2633100 6398.2396 12259.6210 5039.5378 243.4711 -113515.8801 1348.8740 1.8972 0.0000 35025.1544 -53199.0849 306.8686 -88224.2393 -53013.5814 308.7386 -11855.7244 391.7497 453753.6159 -14.9743 -12.7048 SMD 2633200 -19.3985 -7.45157 -21.1914 0 -0 82.4575 PRESSURE: 2633200 -12170.2 -8.43703 -473.473 -8.43703 -11402.8 263.822 -478.663 255.985 -14528.5 GPRESSURE: 2633200 66.9276 -54.7015 -244.391 -50.8248 232.753 95.8198 -259.643 66.4641 -2170.46 PRESSAVG: 2633200 673.96 13.8155 -109.576 13.8155 654.464 83.9714 -104.453 79.7845 -1199.07 GPRESSAVG: 2633200 682.433 12.9761 -104.946 20.4592 648.684 78.8597 -103.604 62.097 -1193.61 ENERGY: 2633200 6405.3837 12190.8703 4994.0978 246.7050 -113028.9145 910.8572 0.6555 0.0000 35103.6794 -53176.6657 307.5566 -88280.3450 -52986.8872 308.7150 -12700.4709 -623.5932 455945.6461 43.1186 45.8342 SMD 2633300 -18.527 -7.5752 -21.8875 0 -0 323.96 PRESSURE: 2633300 -11566.8 98.8672 89.9494 98.8672 -11108.2 323.707 77.6 323.496 -13406.5 GPRESSURE: 2633300 522.133 51.6353 192.739 146.853 632.138 30.957 66.1859 100.088 -1232.42 PRESSAVG: 2633300 578.602 15.9014 -1.1401 15.9014 537.663 62.29 -9.73071 58.9859 -1211.36 GPRESSAVG: 2633300 575.564 7.67134 -5.44397 14.6032 545.939 72.2744 -11.2989 67.5455 -1223.35 ENERGY: 2633300 6353.9637 12329.4604 5033.6998 258.4099 -113576.1301 1410.4626 0.5870 0.0000 34994.1595 -53195.3872 306.5971 -88189.5467 -53017.7183 308.7986 -12027.1502 -26.0504 454815.4873 -31.6974 -33.9479 SMD 2633400 -18.344 -7.86794 -21.814 0 -0 298.079 PRESSURE: 2633400 -11258.2 128.479 84.312 128.479 -11469.2 192.57 66.9113 199.296 -13401.4 GPRESSURE: 2633400 955.035 -56.088 86.68 -12.9755 765.909 -78.5778 130.007 141.856 -1119.42 PRESSAVG: 2633400 575.712 -20.0969 56.4872 -20.0969 645.355 -37.9018 41.4128 -36.2697 -1244.64 GPRESSAVG: 2633400 572.108 -11.0897 63.9237 -23.4164 645.773 -40.6638 40.996 -31.2943 -1226.74 ENERGY: 2633400 6405.6435 12158.7745 5025.0303 246.5315 -113300.2182 1069.4911 1.1416 0.0000 35120.2541 -53273.3517 307.7018 -88393.6058 -53088.4305 308.1588 -12042.9499 200.5089 455566.7856 -7.8586 -2.9527 SMD 2633500 -18.8768 -7.75983 -21.6086 0 -0 226.379 PRESSURE: 2633500 -12367 261.337 -11.7611 261.337 -11783 184.847 -26.4833 180.616 -13628.7 GPRESSURE: 2633500 99.2203 315.991 -98.4328 128.275 432.813 -81.7847 13.0866 17.9486 -1403.84 PRESSAVG: 2633500 568.464 89.0532 -40.5993 89.0532 593.232 -66.751 -54.2928 -64.9015 -1186.99 GPRESSAVG: 2633500 579.789 84.8693 -53.3364 87.0817 593.143 -64.6531 -55.6702 -63.1545 -1206.54 ENERGY: 2633500 6364.7076 12307.1618 5046.5151 236.2939 -113494.2553 1164.8245 0.8679 0.0000 35137.6077 -53236.2768 307.8539 -88373.8845 -53054.6677 308.3550 -12592.9330 -290.6019 455303.5583 -8.4327 -11.2029 SMD 2633600 -19.5743 -7.36719 -21.4135 0 -0 158.245 PRESSURE: 2633600 -11590.3 20.7879 54.891 20.7879 -11612.5 252.5 50.3422 249.84 -13012.4 GPRESSURE: 2633600 689.963 -58.8436 -37.9031 51.0456 819.198 165.231 26.1703 21.7114 -779.998 PRESSAVG: 2633600 528.436 -34.6154 -1.06355 -34.6154 632.762 2.80611 -8.42462 -1.78151 -1129.16 GPRESSAVG: 2633600 527.468 -29.898 1.36981 -32.7437 627.852 12.5941 -2.3726 -0.0442734 -1130.68 ENERGY: 2633600 6271.0753 12173.1499 5055.9854 236.7261 -113548.6230 1264.5744 0.7619 0.0000 35255.7108 -53290.6391 308.8886 -88546.3499 -53104.4240 308.8363 -12071.7725 243.0544 454617.2877 10.6782 8.2133 SMD 2633700 -19.7808 -7.20534 -20.9727 0 -0 4.76388 PRESSURE: 2633700 -11839 -34.265 388.799 -34.265 -12126.7 22.6143 415.071 5.10807 -14098.8 GPRESSURE: 2633700 501.898 124.612 171.122 93.7176 448.821 -166.169 132.697 14.2254 -1581.45 PRESSAVG: 2633700 684.814 -42.4004 31.5474 -42.4004 617.396 -58.0153 36.1056 -66.9354 -1251.87 GPRESSAVG: 2633700 681.3 -39.7277 36.7527 -37.1244 616.447 -66.4194 29.6344 -63.1128 -1239.87 ENERGY: 2633700 6391.8400 12200.4987 5052.5684 263.4564 -113523.3782 1302.7069 0.5042 0.0000 34967.8100 -53343.9935 306.3662 -88311.8035 -53161.0459 309.2351 -12688.1397 -210.2445 455003.5077 16.7784 19.2922 SMD 2633800 -19.0893 -7.16209 -21.2216 0 -0 90.8624 PRESSURE: 2633800 -11485.9 -216.595 102.821 -216.595 -11107.9 214.851 96.6212 203.447 -12988 GPRESSURE: 2633800 1229.54 -171.743 -4.28473 -143.387 994.106 187.145 -37.8394 28.7521 -899.845 PRESSAVG: 2633800 686.511 17.7708 -1.79285 17.7708 633.07 42.5027 1.25203 34.1464 -1281.23 GPRESSAVG: 2633800 686.169 9.01634 8.98342 20.6733 636.862 33.8002 11.1657 23.643 -1287.97 ENERGY: 2633800 6337.5553 12185.6650 5020.8256 243.5673 -113646.3475 1326.1669 1.3898 0.0000 35138.8703 -53392.3072 307.8649 -88531.1775 -53209.1563 308.7004 -11860.6004 441.2685 455217.3787 12.7847 11.6856 SMD 2633900 -18.772 -7.61302 -21.4289 0 -0 162.534 PRESSURE: 2633900 -11716 -240.93 132.063 -240.93 -11674.8 -223.729 123.754 -240.665 -13595.4 GPRESSURE: 2633900 593.598 -228.053 157.443 -140.222 435.342 -167.786 2.31672 -68.7268 -1401.57 PRESSAVG: 2633900 746.315 5.08881 91.9425 5.08881 679.065 15.6481 83.5184 -0.458724 -1286.9 GPRESSAVG: 2633900 734.061 6.12802 78.1167 -2.12489 681.886 20.4889 80.6379 0.937003 -1285.77 ENERGY: 2633900 6396.3814 12196.6940 5020.3030 242.9244 -113491.5219 1063.1743 3.1090 0.0000 35159.0091 -53409.9267 308.0414 -88568.9358 -53226.5476 308.1478 -12328.7633 -124.2117 455351.9619 46.1591 43.3924 SMD 2634000 -19.2748 -7.33628 -21.4001 0 -0 152.192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2634000 -11335.5 -141.736 -17.3833 -141.736 -12145.9 262.326 -25.1782 255.44 -13647.8 GPRESSURE: 2634000 790.298 -119.92 37.6179 112.794 389.123 195.626 9.33774 137.561 -1326.46 PRESSAVG: 2634000 677.261 -18.9776 74.6221 -18.9776 599.205 7.29421 66.9693 -6.31379 -1298.4 GPRESSAVG: 2634000 681.86 -25.1459 70.984 -18.6686 598.515 24.7083 53.9324 0.431065 -1292.77 TIMING: 2634000 CPU: 31531.8, 0.0228664/step Wall: 31531.8, 0.0228664/step, 29.377 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2634000 6344.0577 12152.2989 5008.3019 258.9846 -113625.2614 1281.5320 2.2026 0.0000 35216.3728 -53361.5109 308.5440 -88577.8837 -53178.0204 309.2780 -12376.4217 -49.0144 454266.8819 -7.3106 -4.1329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2634000 WRITING COORDINATES TO DCD FILE AT STEP 2634000 WRITING COORDINATES TO RESTART FILE AT STEP 2634000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2634000 FINISHED WRITING RESTART VELOCITIES SMD 2634100 -19.4156 -7.61469 -21.2157 0 -0 87.7776 PRESSURE: 2634100 -10835.9 263.889 -139.284 263.889 -11692.5 115.304 -136.569 114.362 -13731.6 GPRESSURE: 2634100 838.499 243.095 -57.699 52.9659 623.762 -107.032 -101.485 -89.8588 -1701.9 PRESSAVG: 2634100 694.579 97.1363 30.2824 97.1363 592.574 70.3216 27.119 69.2146 -1245.6 GPRESSAVG: 2634100 694.596 102.618 35.894 103.021 584.882 53.7701 34.9015 71.967 -1244.32 ENERGY: 2634100 6425.5024 12321.3638 4985.2608 220.7319 -113299.3557 1036.6016 1.7299 0.0000 35046.6123 -53261.5529 307.0566 -88308.1652 -53079.6413 308.8702 -12086.6553 -79.8799 455012.6079 13.8511 11.7204 SMD 2634200 -19.4581 -7.19494 -20.9722 0 -0 2.84269 PRESSURE: 2634200 -11984.3 -132.247 89.9134 -132.247 -12232.9 -85.4367 94.2146 -100.175 -13255.9 GPRESSURE: 2634200 280.173 -260.22 -191.37 -255.432 348.059 -150.221 -164.316 -279.14 -1130.08 PRESSAVG: 2634200 693.165 12.1171 -46.1491 12.1171 570.359 10.6651 -42.1882 0.938943 -1244.31 GPRESSAVG: 2634200 694.994 14.2076 -46.5361 9.35713 573.997 10.3403 -47.8814 -0.935437 -1251.06 ENERGY: 2634200 6329.3381 12265.4669 5049.0766 269.1755 -113337.0639 1093.9173 1.7778 0.0000 35012.1490 -53316.1627 306.7547 -88328.3116 -53117.1590 308.1376 -12491.0061 -167.2828 454018.9530 6.4039 5.9765 SMD 2634300 -19.3056 -6.7525 -21.4853 0 -0 180.743 PRESSURE: 2634300 -10783.2 -96.2491 170.106 -96.2491 -11481.8 148.886 166.447 139.967 -12612.6 GPRESSURE: 2634300 1196.53 -94.6968 15.5865 1.8283 946.828 75.3985 -14.7367 46.4065 -362.304 PRESSAVG: 2634300 604.857 -9.65599 15.7369 -9.65599 427.792 58.2168 25.4654 41.4174 -1093.89 GPRESSAVG: 2634300 604.783 -8.30785 19.4323 -3.89336 439.175 55.028 30.715 37.3958 -1088.45 ENERGY: 2634300 6279.5169 12257.8314 5060.0702 244.2991 -113375.4540 1193.5537 0.9028 0.0000 35054.2438 -53285.0362 307.1235 -88339.2800 -53100.9718 307.6875 -11625.8650 593.6846 453528.3233 -20.4144 -14.8302 SMD 2634400 -19.2191 -6.94602 -20.9919 0 -0 9.00968 PRESSURE: 2634400 -11132 -106.977 89.7069 -106.977 -11956.5 346.787 84.7126 347.41 -13650.3 GPRESSURE: 2634400 575.424 -21.0263 33.8299 39.4622 515.85 106.644 61.6564 198.917 -1266.49 PRESSAVG: 2634400 622.924 -63.2711 -16.9548 -63.2711 574.508 59.4415 -22.0954 54.5722 -1154.35 GPRESSAVG: 2634400 627.146 -69.7693 -22.7573 -54.7834 560.595 65.3923 -16.7246 62.4149 -1154.53 ENERGY: 2634400 6410.8699 12201.1493 5045.5481 256.9494 -113314.1866 972.0426 0.4504 0.0000 35065.1006 -53362.0763 307.2186 -88427.1769 -53171.2056 308.3781 -12246.2657 -58.4048 455377.9437 14.3592 11.0692 SMD 2634500 -18.989 -6.83225 -20.8133 0 0 -53.4089 PRESSURE: 2634500 -11522.7 170.434 -130.627 170.434 -12201.2 161.139 -127.733 159.957 -13379 GPRESSURE: 2634500 862.399 -17.8165 -257.986 -58.4736 543.249 37.2829 -51.0926 3.11649 -801.752 PRESSAVG: 2634500 594.417 -23.5449 3.55477 -23.5449 571.588 201.068 2.9578 199.576 -1161.21 GPRESSAVG: 2634500 591.718 -17.3647 -0.103637 -30.506 577.019 194.86 2.14056 183.371 -1163.08 ENERGY: 2634500 6364.1661 12210.9901 4959.2342 240.4318 -113609.8845 1464.6055 0.7845 0.0000 35046.3163 -53323.3561 307.0540 -88369.6724 -53138.0386 308.0837 -12367.6198 201.2988 455423.7608 1.5968 1.8841 SMD 2634600 -19.4019 -6.36674 -21.346 0 -0 131.299 PRESSURE: 2634600 -11776.8 15.0599 145.157 15.0599 -11880.7 -256.753 161.556 -270.186 -13933.1 GPRESSURE: 2634600 473.696 -166.127 37.0336 -129.153 576.444 -210.634 122.163 -164.745 -1344.6 PRESSAVG: 2634600 699.897 12.2143 21.3549 12.2143 616.661 43.017 22.7868 41.4801 -1287.74 GPRESSAVG: 2634600 700.843 3.0442 29.4218 8.58771 607.67 49.929 20.2674 47.8365 -1284.95 ENERGY: 2634600 6441.8321 12219.5947 4986.5537 255.9858 -113859.5480 1539.1606 0.2446 0.0000 35103.5141 -53312.6624 307.5552 -88416.1765 -53130.7572 308.5540 -12530.1732 -98.1528 454572.2746 9.6064 7.8535 SMD 2634700 -19.1483 -6.72871 -20.8899 0 0 -27.49 PRESSURE: 2634700 -11600.2 -73.3469 66.046 -73.3469 -11584.3 76.5505 63.3915 80.4602 -13292.8 GPRESSURE: 2634700 651.24 22.0785 -69.9709 -235.623 748.176 -4.43917 155.102 -52.1376 -1081.19 PRESSAVG: 2634700 671.548 -75.9369 100.885 -75.9369 649.119 19.8922 107.859 14.4747 -1307.2 GPRESSAVG: 2634700 668.114 -71.6511 98.3885 -72.1077 644.526 14.8055 102.298 19.4757 -1314.69 ENERGY: 2634700 6320.6558 12328.9894 5039.1461 233.3787 -113500.5439 1152.8371 0.3847 0.0000 35119.9357 -53305.2164 307.6990 -88425.1521 -53119.5405 309.0993 -12159.1098 106.0757 455029.6826 4.4890 -0.6844 SMD 2634800 -19.474 -6.63834 -20.9577 0 0 -4.26041 PRESSURE: 2634800 -11613.1 -41.6883 -226.578 -41.6883 -11615 161.822 -217.982 163.646 -13201 GPRESSURE: 2634800 646.422 -95.9286 -320.733 -90.4867 759.656 4.44749 -182.025 -9.707 -1014.07 PRESSAVG: 2634800 565.7 -128.987 -25.7415 -128.987 572.373 4.82903 -25.2654 9.14379 -1181.13 GPRESSAVG: 2634800 563.534 -121.003 -19.7905 -134.823 577.382 4.60646 -26.2265 9.89784 -1179.77 ENERGY: 2634800 6355.5139 12187.8578 5000.4355 240.2542 -114038.5660 1599.7642 1.5456 0.0000 35358.6284 -53294.5663 309.7903 -88653.1947 -53107.0952 309.2446 -12143.0452 130.6709 454549.5283 -14.3515 -12.9504 SMD 2634900 -19.5813 -6.86129 -21.0293 0 -0 20.2649 PRESSURE: 2634900 -11318.3 165.208 19.7869 165.208 -10821.7 150.569 34.8312 149.326 -12766.2 GPRESSURE: 2634900 633.957 163.686 -80.4676 32.9001 930.758 34.7088 15.2736 125.815 -911.479 PRESSAVG: 2634900 642.714 -97.2734 30.9558 -97.2734 559.275 124.329 37.0402 125.925 -1225.69 GPRESSAVG: 2634900 643.915 -92.3095 27.4638 -91.9694 559.801 117.196 37.7047 124.708 -1225.51 ENERGY: 2634900 6336.3566 12280.6460 5095.3716 255.1539 -113725.1117 1244.3142 2.3995 0.0000 35196.5794 -53314.2904 308.3705 -88510.8699 -53128.2765 309.1359 -11635.4223 217.7455 454926.4980 -7.9013 -7.2648 SMD 2635000 -19.0159 -7.25691 -21.2067 0 -0 81.5508 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2635000 -11369.9 162.55 158.583 162.55 -11574.9 247.672 154.391 248.368 -13329.6 GPRESSURE: 2635000 627.935 117.495 -54.6854 203.299 481.723 59.4597 -7.04922 -45.3261 -1414.39 PRESSAVG: 2635000 772.634 -101.968 -25.7544 -101.968 661.923 65.7309 -26.6329 69.7796 -1358.1 GPRESSAVG: 2635000 764.263 -113.605 -29.3803 -100.689 665.137 79.3303 -20.4197 68.0913 -1350.14 TIMING: 2635000 CPU: 31554.6, 0.0228688/step Wall: 31554.6, 0.0228688/step, 29.3737 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2635000 6378.4256 12182.1656 4954.9632 260.5403 -113425.7600 1144.4008 1.0672 0.0000 35174.2040 -53329.9933 308.1745 -88504.1973 -53144.8463 309.1084 -12091.4794 -101.5765 454467.0596 25.4852 26.4205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2635000 WRITING COORDINATES TO DCD FILE AT STEP 2635000 WRITING COORDINATES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART VELOCITIES SMD 2635100 -18.728 -7.08287 -21.2029 0 -0 79.8492 PRESSURE: 2635100 -10815.1 -228.996 282.821 -228.996 -11966.6 408.807 290.38 422.865 -13688.7 GPRESSURE: 2635100 1121.64 -193.278 16.6727 -86.2666 521.328 316.451 187.951 308.346 -1189.61 PRESSAVG: 2635100 711.755 -61.9573 101.407 -61.9573 553.316 39.8755 101.281 44.1119 -1329.27 GPRESSAVG: 2635100 725.531 -61.7116 100.281 -61.8915 562.309 39.9408 100.71 53.5851 -1326.1 ENERGY: 2635100 6340.6085 12190.6974 5063.1302 234.7308 -113307.2550 1039.1625 1.2518 0.0000 34998.0259 -53439.6479 306.6309 -88437.6739 -53258.2998 308.2694 -12156.7779 151.1192 453467.6524 -21.3987 -12.7543 SMD 2635200 -18.7884 -7.05129 -21.1627 0 -0 65.5602 PRESSURE: 2635200 -11439.5 -102.485 -301.512 -102.485 -12054.4 -37.0437 -299.067 -23.8461 -14031.4 GPRESSURE: 2635200 709.637 -129.884 -184.113 -47.9763 471.529 12.6511 -105.206 -176.601 -1599.99 PRESSAVG: 2635200 740.007 -118.191 74.1813 -118.191 583.906 100.91 81.6962 115.545 -1357.98 GPRESSAVG: 2635200 741.088 -108.422 83.7622 -119.204 586.737 103.04 83.5165 103.122 -1355.66 ENERGY: 2635200 6473.3228 12233.3855 5001.7483 237.1552 -113606.0796 1277.4659 0.7956 0.0000 34892.4078 -53489.7984 305.7056 -88382.2062 -53315.3771 308.2665 -12508.4196 -139.6092 453810.6664 -11.3552 -9.2778 LDB: ============= START OF LOAD BALANCING ============== 31566.9 LDB: ============== END OF LOAD BALANCING =============== 31566.9 SMD 2635300 -19.2083 -6.5883 -21.6025 0 -0 217.98 PRESSURE: 2635300 -11646.1 191.889 -174.543 191.889 -12114.9 30.7697 -182.603 42.3998 -13662.2 GPRESSURE: 2635300 637.823 80.4003 -234.163 102.033 867.128 -97.135 21.9613 308.468 -1077.86 PRESSAVG: 2635300 712.03 13.0085 -10.1578 13.0085 616.887 18.194 -13.3668 33.2035 -1329.79 GPRESSAVG: 2635300 707.111 17.732 -20.0055 9.71262 618.097 14.2383 -7.23031 39.4075 -1329.45 ENERGY: 2635300 6493.2188 12200.9265 5043.6754 251.8429 -113647.4592 1354.7568 1.5289 0.0000 34897.8670 -53403.6430 305.7534 -88301.5100 -53220.8425 308.2529 -12474.4178 142.3654 453588.2418 -0.2894 -1.4134 LDB: ============= START OF LOAD BALANCING ============== 31569.2 LDB: TIME 31569.2 LOAD: AVG 1.50535 MAX 1.54984 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22547 LDB: TIME 31569.2 LOAD: AVG 1.50535 MAX 1.54984 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22547 LDB: ============== END OF LOAD BALANCING =============== 31569.2 SMD 2635400 -19.2679 -6.24321 -21.251 0 -0 95.5219 PRESSURE: 2635400 -12079.1 56.0369 103.767 56.0369 -12040.3 89.128 99.5424 98.5294 -13607.8 GPRESSURE: 2635400 612.541 111.016 -23.4709 54.9679 542.931 20.576 122.188 115.373 -1054.8 PRESSAVG: 2635400 586.279 -18.7916 17.8738 -18.7916 605.923 65.1437 20.3655 71.8265 -1197.04 GPRESSAVG: 2635400 594.666 -31.204 20.5283 -11.0291 598.817 55.2091 18.4019 71.1229 -1207.74 ENERGY: 2635400 6376.9330 12208.0308 5057.7475 271.1427 -113628.1940 1063.6390 1.0851 0.0000 35366.5449 -53283.0710 309.8597 -88649.6159 -53101.1143 308.5332 -12575.7243 33.5568 454740.0072 -1.6127 -4.7507 SMD 2635500 -18.8246 -6.17623 -20.616 0 0 -125.393 PRESSURE: 2635500 -11558.1 -123.316 54.055 -123.316 -11280.3 84.548 52.9259 92.2282 -13098 GPRESSURE: 2635500 923.309 -38.6672 106.251 -164.524 1077.03 42.1732 -65.1416 59.1628 -1122.52 PRESSAVG: 2635500 619.516 -15.0221 66.2894 -15.0221 542.95 14.8408 63.5149 23.1168 -1197.89 GPRESSAVG: 2635500 616.993 -9.4603 79.427 -23.645 528.615 20.0652 54.4066 25.9967 -1207.12 ENERGY: 2635500 6267.1047 12322.4721 5028.2793 250.5744 -113583.8357 1169.0153 1.5810 0.0000 35264.3349 -53280.4740 308.9642 -88544.8089 -53103.7092 308.2203 -11978.7944 292.6079 455033.9092 -11.8075 -20.5034 SMD 2635600 -18.5655 -6.14939 -20.6392 0 0 -117.704 PRESSURE: 2635600 -12059.5 -344.66 141.127 -344.66 -11710.9 150.224 149.361 142.679 -13828.6 GPRESSURE: 2635600 523.437 -385.56 189.672 -275.759 639.013 85.2084 186.339 94.4046 -1529.48 PRESSAVG: 2635600 745.512 6.04585 73.3791 6.04585 636.342 -11.6138 78.1505 -10.0413 -1252.74 GPRESSAVG: 2635600 734.914 2.17498 68.5907 16.2596 640.004 0.286318 75.6732 -15.5949 -1253.03 ENERGY: 2635600 6426.7449 12204.8920 5023.1407 252.2399 -113683.2357 1330.6860 1.3736 0.0000 35050.8897 -53393.2688 307.0941 -88444.1585 -53205.5907 308.5173 -12533.0336 -122.3441 455160.6440 43.0384 40.6292 SMD 2635700 -18.7117 -6.09342 -21.0561 0 -0 26.7758 PRESSURE: 2635700 -11523.5 -304.702 64.6471 -304.702 -11595 208.234 66.0586 204.304 -13399.4 GPRESSURE: 2635700 780.958 -251 -41.9977 -267.632 700.809 82.8201 2.07491 331.294 -1210.84 PRESSAVG: 2635700 541.398 -117.892 106.292 -117.892 611.611 62.9679 113.251 58.4145 -1230.81 GPRESSAVG: 2635700 544.739 -115.604 103.238 -124.065 621.024 63.4296 116.917 60.2092 -1228.73 ENERGY: 2635700 6326.4323 12267.7210 5033.0878 235.2378 -113797.2447 1313.7917 0.8478 0.0000 35223.0516 -53397.0747 308.6025 -88620.1263 -53206.1675 308.1248 -12172.6069 90.3089 455705.4164 -25.9322 -20.9902 SMD 2635800 -19.0884 -6.37994 -20.9831 0 -0 1.06401 PRESSURE: 2635800 -11767.3 88.2709 132.72 88.2709 -10987.8 -312.634 129.462 -316.512 -13586.3 GPRESSURE: 2635800 322.697 -10.0909 218.504 163.147 898.865 -262.067 77.1732 -164.975 -1410.83 PRESSAVG: 2635800 706.297 15.6358 12.5712 15.6358 688.595 -44.0588 12.28 -47.2594 -1249.46 GPRESSAVG: 2635800 711.997 -2.61732 18.2415 22.4518 679.627 -45.2527 15.7966 -56.2423 -1241.96 ENERGY: 2635800 6460.5507 12243.4968 5050.0317 246.0448 -114076.2699 1478.4665 0.7927 0.0000 35092.6923 -53504.1943 307.4603 -88596.8866 -53315.9127 308.2206 -12113.8153 -63.0884 455619.1785 48.4773 49.8871 SMD 2635900 -19.3007 -6.3344 -21.3839 0 -0 139.98 PRESSURE: 2635900 -12262.3 -224.939 233.211 -224.939 -11797.3 -316.771 222.674 -326.768 -13775.6 GPRESSURE: 2635900 217.2 -134.378 445.418 -132.208 352.536 -138.507 343.712 -257.908 -1099.21 PRESSAVG: 2635900 634.501 -85.3328 96.3311 -85.3328 624.726 2.57246 84.5315 -3.09119 -1330.82 GPRESSAVG: 2635900 635.619 -61.8638 82.5018 -92.3943 631.928 -0.858502 94.2484 7.43728 -1326.05 ENERGY: 2635900 6373.6321 12295.4423 5024.9005 257.7850 -113795.2547 1208.1289 1.4931 0.0000 35138.3056 -53495.5672 307.8600 -88633.8728 -53307.7214 308.1596 -12611.7107 -176.4901 455878.1839 -23.8641 -19.5013 SMD 2636000 -19.1894 -6.49567 -21.0391 0 -0 19.8453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2636000 -12240.2 -161.889 334.778 -161.889 -11527.9 165.362 332.151 164.754 -13528 GPRESSURE: 2636000 279.736 -108.375 137.288 -198.116 566.919 167.715 212.589 85.4311 -1263.77 PRESSAVG: 2636000 565.268 -27.4859 90.7106 -27.4859 748.73 16.5199 81.9789 8.84162 -1285.8 GPRESSAVG: 2636000 564.499 -35.6594 85.8393 -25.1531 741.28 8.21604 64.2582 3.30583 -1282.76 TIMING: 2636000 CPU: 31577.6, 0.0229146/step Wall: 31577.6, 0.0229146/step, 29.4262 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2636000 6383.5998 12343.6836 5032.0376 270.6361 -113661.5175 1133.9102 0.6185 0.0000 35053.4361 -53443.5955 307.1164 -88497.0316 -53258.8561 308.2032 -12432.0561 -139.0384 455517.7686 9.3997 7.6732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2636000 WRITING COORDINATES TO DCD FILE AT STEP 2636000 WRITING COORDINATES TO RESTART FILE AT STEP 2636000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2636000 FINISHED WRITING RESTART VELOCITIES SMD 2636100 -18.9098 -6.58011 -21.0044 0 -0 7.45141 PRESSURE: 2636100 -11950.8 -310.548 47.869 -310.548 -11211.8 222.55 42.8804 211.646 -13449.7 GPRESSURE: 2636100 352.119 -321.009 8.87464 -327.421 803.73 252.855 -50.0284 395.515 -1180.18 PRESSAVG: 2636100 484.219 -123.086 39.7169 -123.086 804.497 -74.4202 37.9174 -81.4492 -1280.69 GPRESSAVG: 2636100 479.312 -123.035 49.6581 -115.047 809.539 -72.9389 42.1335 -74.2206 -1288.51 ENERGY: 2636100 6303.4266 12222.8345 5007.0044 243.5990 -113607.0946 1220.0820 1.1428 0.0000 35203.0152 -53405.9900 308.4269 -88609.0052 -53222.6329 308.3088 -12204.0870 -8.1105 455802.9245 2.6753 0.1130 SMD 2636200 -18.7624 -6.73677 -20.9301 0 0 -18.7329 PRESSURE: 2636200 -11321.1 16.551 252.828 16.551 -11493.8 -55.2119 253.761 -62.5446 -13691.2 GPRESSURE: 2636200 1012.09 -54.7114 182.468 -79.5306 954.459 -103.298 125.476 60.7603 -1126.33 PRESSAVG: 2636200 549.164 -65.2551 71.2188 -65.2551 827.95 -2.43794 69.4602 -9.87813 -1347.5 GPRESSAVG: 2636200 550.294 -61.4852 71.2746 -72.1973 824.802 7.02254 79.2493 -12.0791 -1347.32 ENERGY: 2636200 6394.3633 12216.0832 5032.9938 250.9894 -113826.6836 1430.3287 1.8302 0.0000 35167.6446 -53332.4506 308.1170 -88500.0952 -53150.6601 308.3113 -12168.7034 280.0717 454465.3644 9.8712 9.2585 SMD 2636300 -18.6939 -6.37969 -21.0662 0 -0 28.1967 PRESSURE: 2636300 -11436.4 56.0213 676.963 56.0213 -11782 116.727 675.761 110.357 -13559.9 GPRESSURE: 2636300 688.472 -24.672 490.928 -36.292 424.113 67.273 300.349 180.456 -1474.97 PRESSAVG: 2636300 650.489 -12.1821 13.6732 -12.1821 633.802 7.41269 13.4241 1.89971 -1351.86 GPRESSAVG: 2636300 648.917 -9.29412 5.1617 -22.7804 636.309 -5.10793 22.6234 4.06196 -1353.7 ENERGY: 2636300 6421.6908 12348.2450 5043.8521 247.5009 -113467.6833 1179.6478 1.5365 0.0000 34956.0623 -53269.1480 306.2633 -88225.2103 -53091.8111 308.4673 -12259.4443 -120.7966 455210.4663 -22.5224 -22.8236 SMD 2636400 -18.8309 -6.5927 -21.0776 0 -0 31.8317 PRESSURE: 2636400 -11003.3 22.0408 442.113 22.0408 -11692.1 -447.025 446.933 -453.762 -13497.8 GPRESSURE: 2636400 1045.62 111.665 309.944 41.2419 554.974 -390.864 387.811 -226.986 -1075.52 PRESSAVG: 2636400 671.813 6.91465 59.7214 6.91465 599.974 -57.6157 59.8101 -65.3394 -1276.27 GPRESSAVG: 2636400 669.933 13.6382 70.2453 9.15681 600.532 -54.5977 45.5755 -70.3992 -1270.21 ENERGY: 2636400 6280.1902 12251.4168 5045.3613 244.8286 -113763.2672 1155.3973 1.8138 0.0000 35429.0021 -53355.2570 310.4069 -88784.2591 -53168.8940 308.7239 -12064.4053 175.0253 453983.8809 -1.4950 0.0860 SMD 2636500 -19.0479 -6.5078 -21.2708 0 -0 98.6028 PRESSURE: 2636500 -12052.1 0.409547 152.123 0.409547 -11741.7 41.9194 155.767 30.2503 -13487.5 GPRESSURE: 2636500 180.086 56.7213 -46.2227 35.9098 430.364 -130.801 21.8952 17.9558 -1116.04 PRESSAVG: 2636500 649.189 15.7561 114.392 15.7561 578.074 -75.1253 117.203 -83.7171 -1130.28 GPRESSAVG: 2636500 647.057 13.8139 105.65 11.8029 581.71 -70.7728 110.314 -77.5571 -1128.88 ENERGY: 2636500 6389.6287 12253.9294 5052.0790 249.9760 -113567.1079 1064.4926 2.2382 0.0000 35156.6557 -53398.1082 308.0208 -88554.7639 -53216.4824 308.9741 -12427.0721 -168.5311 454342.1868 32.3280 33.2953 SMD 2636600 -19.2127 -6.254 -21.105 0 -0 40.643 PRESSURE: 2636600 -10928.6 -175.086 361.609 -175.086 -11252.5 311.013 367.657 300.774 -13557.6 GPRESSURE: 2636600 1125.96 -321.752 235.842 -184.357 995.546 201.572 213.287 62.2786 -1150.97 PRESSAVG: 2636600 609.176 -73.5527 9.19317 -73.5527 622.877 44.3698 19.9322 32.1749 -1263.61 GPRESSAVG: 2636600 616.185 -74.4276 15.7259 -75.2562 628.308 37.3621 29.6449 38.0806 -1266.63 ENERGY: 2636600 6333.5322 12110.6792 5041.4619 245.9510 -113755.9989 1279.9159 1.7045 0.0000 35346.1112 -53396.6431 309.6806 -88742.7542 -53208.6023 309.1261 -11912.8959 323.5123 453606.3300 -10.5178 -7.3776 SMD 2636700 -19.1541 -6.0502 -21.0616 0 -0 25.2366 PRESSURE: 2636700 -11167.6 -75.1122 -8.35027 -75.1122 -11406.5 379.273 3.59311 379.096 -14105.9 GPRESSURE: 2636700 762.874 -98.0093 -43.8875 5.92304 515.636 279.236 -21.4526 190.267 -1823.55 PRESSAVG: 2636700 700.213 -3.83083 73.5475 -3.83083 707.991 206.568 81.6962 201.493 -1466.96 GPRESSAVG: 2636700 689.22 -4.66276 72.7611 -5.44215 702.538 206.216 76.1704 196.946 -1471.74 ENERGY: 2636700 6379.7119 12279.3411 5045.8039 245.1213 -113752.8873 1194.0669 0.6261 0.0000 35089.8373 -53518.3788 307.4353 -88608.2161 -53326.5437 309.5780 -12226.6684 -181.6804 454937.5889 -19.5835 -26.6593 SMD 2636800 -18.6196 -6.35876 -21.1032 0 -0 39.3233 PRESSURE: 2636800 -11418.8 605.948 92.4663 605.948 -11895.2 47.379 101.556 39.7258 -13067.1 GPRESSURE: 2636800 960.92 340.75 123.853 239.338 586.238 91.841 -149.433 -128.439 -838.013 PRESSAVG: 2636800 710.17 -10.1756 79.1837 -10.1756 683.25 34.0764 88.7178 32.4916 -1373.67 GPRESSAVG: 2636800 721.51 -21.9018 90.0178 -1.86949 678.763 39.0326 88.1745 34.7942 -1368.73 ENERGY: 2636800 6334.0361 12143.2855 4985.0262 241.3330 -113542.3979 1276.5224 1.0130 0.0000 35077.0011 -53484.1807 307.3229 -88561.1818 -53304.1704 307.2294 -12127.0159 236.3816 455008.3835 6.5832 10.5129 SMD 2636900 -18.4487 -6.65531 -21.1754 0 -0 64.05 PRESSURE: 2636900 -10566.8 540.019 -53.1492 540.019 -10936 224.089 -47.0443 220.05 -13044.6 GPRESSURE: 2636900 1472.9 241.599 -112.389 322.864 1144.33 130.765 -71.5447 218.252 -617.451 PRESSAVG: 2636900 583.739 -14.9873 -12.8179 -14.9873 611.193 120.347 -6.00527 112.658 -1285.81 GPRESSAVG: 2636900 587.403 -0.430829 -17.8379 -12.7236 621.306 124.504 -9.82255 112.206 -1287.87 ENERGY: 2636900 6399.9609 12271.3744 4959.7344 250.7027 -113555.9949 1310.6384 1.4004 0.0000 35098.8199 -53263.3636 307.5140 -88362.1836 -53075.8166 307.9421 -11515.8220 666.5928 454394.1034 -30.2916 -26.3879 SMD 2637000 -18.2393 -6.41061 -21.5573 0 -0 196.398 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2637000 -11594.1 263.858 -41.1883 263.858 -11605.2 349.954 -41.2681 340.541 -13974.2 GPRESSURE: 2637000 454.333 117.239 -56.1404 201.712 789.949 150.371 16.6426 226.014 -1713.38 PRESSAVG: 2637000 637.037 77.8715 -16.0912 77.8715 716.774 176.306 -11.3404 169.233 -1308.59 GPRESSAVG: 2637000 632.707 68.425 -25.468 77.6205 706.287 174.571 -4.89153 162.638 -1304.56 TIMING: 2637000 CPU: 31600.5, 0.0229712/step Wall: 31600.5, 0.0229712/step, 29.4925 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2637000 6350.3689 12280.9943 5024.2578 274.1335 -113417.6918 1090.8286 2.0703 0.0000 35194.0360 -53201.0026 308.3483 -88395.0386 -53017.1274 308.6517 -12391.1800 -156.3666 454763.1442 15.0727 11.4781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2637000 WRITING COORDINATES TO DCD FILE AT STEP 2637000 WRITING COORDINATES TO RESTART FILE AT STEP 2637000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2637000 FINISHED WRITING RESTART VELOCITIES SMD 2637100 -18.4653 -6.62511 -21.4122 0 -0 145.626 PRESSURE: 2637100 -11761.3 -134.167 15.5471 -134.167 -11178.4 -1.77176 17.0317 -0.906348 -13652.4 GPRESSURE: 2637100 915.492 -238.546 46.7507 65.1664 1060.32 24.7834 106.412 51.8966 -1271.75 PRESSAVG: 2637100 653.401 -5.12947 -115.255 -5.12947 596.214 141.58 -116.367 139.409 -1255.18 GPRESSAVG: 2637100 654.858 -1.39339 -106.645 -2.46037 602.379 143.04 -116.803 132.099 -1256.58 ENERGY: 2637100 6288.4951 12393.3972 5036.6109 247.2954 -113815.3303 1375.7075 2.0376 0.0000 35192.8232 -53278.9634 308.3376 -88471.7866 -53088.7280 309.3456 -12197.3487 234.6875 453689.6612 -1.8539 0.2196 SMD 2637200 -18.6288 -6.21965 -21.4665 0 -0 164.142 PRESSURE: 2637200 -11399.9 97.1385 -346.147 97.1385 -10833.7 181.395 -334.1 185.679 -13963.2 GPRESSURE: 2637200 817.235 13.8456 -269.988 116.659 807.21 126.341 -224.23 95.9451 -1719.93 PRESSAVG: 2637200 675.858 9.89889 -17.6802 9.89889 727.072 96.5047 -10.5853 95.9331 -1366.4 GPRESSAVG: 2637200 673.838 3.56119 -16.537 11.1857 720.774 99.1049 -9.60151 102.554 -1364.25 ENERGY: 2637200 6346.3312 12349.8133 5022.2541 233.2934 -113738.1590 1198.7249 2.5360 0.0000 35286.9831 -53298.2229 309.1626 -88585.2060 -53106.4239 308.7936 -12065.6008 -31.8271 453961.0135 12.1778 10.1191 SMD 2637300 -19.0275 -5.90662 -21.3017 0 -0 106.557 PRESSURE: 2637300 -11431.1 38.196 -36.9241 38.196 -11340 316.124 -22.3328 315.75 -13112.1 GPRESSURE: 2637300 734.057 -60.2389 -73.5552 166.943 755.68 144.1 29.7189 239.026 -1262.92 PRESSAVG: 2637300 599.153 49.1845 -155.5 49.1845 582.039 59.2417 -145.124 62.1318 -1225.65 GPRESSAVG: 2637300 602.183 60.6755 -162.519 47.5382 587.833 47.2254 -142.554 74.2509 -1225.07 ENERGY: 2637300 6405.1731 12300.9034 5032.5880 252.2058 -113766.6163 1189.0773 2.3357 0.0000 35287.0246 -53297.3085 309.1630 -88584.3331 -53107.5940 308.5043 -11961.0746 75.6061 453460.5846 -14.8196 -11.6856 SMD 2637400 -19.2336 -6.82228 -21.422 0 -0 148.003 PRESSURE: 2637400 -11728.5 251.902 -229.881 251.902 -11653.5 129.829 -209.767 132.331 -13147.8 GPRESSURE: 2637400 728.946 75.8365 -104.419 274.586 732.999 -87.1495 -186.302 -165.963 -1082.99 PRESSAVG: 2637400 660.644 -81.3435 -94.8197 -81.3435 615.802 104.142 -69.8146 102.24 -1222.05 GPRESSAVG: 2637400 668.298 -82.1329 -78.3594 -84.5864 620.798 102.844 -80.7926 89.0105 -1227.42 ENERGY: 2637400 6373.1170 12319.5849 5050.5766 256.1878 -113686.7552 1189.1507 3.4736 0.0000 35121.3538 -53373.3110 307.7115 -88494.6648 -53185.1922 308.6169 -12176.5913 126.3184 453259.8445 18.1312 20.5594 SMD 2637500 -18.9315 -7.48289 -21.2743 0 -0 96.3267 PRESSURE: 2637500 -11791.7 -101.123 -252.456 -101.123 -11618.2 -103.578 -239.925 -104.676 -13016.2 GPRESSURE: 2637500 779.531 -121.516 -62.4456 -7.10577 745.946 -221.81 -205.831 -104.349 -860.828 PRESSAVG: 2637500 570.364 98.9783 -72.3971 98.9783 592.444 -24.9396 -56.2634 -24.9267 -1273.08 GPRESSAVG: 2637500 561.645 91.3334 -87.0473 98.4704 592.421 -15.1307 -50.2559 -29.0113 -1269.04 ENERGY: 2637500 6540.8807 12294.1200 5047.7805 239.5877 -113917.3969 1366.6927 1.7173 0.0000 35150.1650 -53276.4528 307.9639 -88426.6179 -53101.9545 308.4356 -12142.0451 221.5494 453483.9143 -36.7587 -38.3234 SMD 2637600 -18.25 -7.4559 -21.2715 0 -0 95.0271 PRESSURE: 2637600 -11892.1 -452.809 142.166 -452.809 -11833 275.712 152.037 274.901 -13963.5 GPRESSURE: 2637600 698.275 -384.719 62.8437 -366.868 637.434 186.027 13.2627 187.696 -1656.94 PRESSAVG: 2637600 667.475 -33.0911 -81.9767 -33.0911 595.133 42.7605 -71.987 46.0678 -1278.16 GPRESSAVG: 2637600 670.2 -35.425 -64.9587 -23.6518 592.971 56.9994 -73.1178 50.4451 -1276.97 ENERGY: 2637600 6447.6937 12307.3441 5058.7582 259.1162 -113593.3818 1026.8881 1.7137 0.0000 35174.7941 -53317.0737 308.1797 -88491.8678 -53126.9718 309.0258 -12562.8637 -107.0773 454564.0381 -5.1847 -4.5983 SMD 2637700 -17.7548 -7.11025 -21.5108 0 -0 177.799 PRESSURE: 2637700 -12102.7 -5.43561 243.145 -5.43561 -12176.6 268.776 250.983 274.562 -13433.9 GPRESSURE: 2637700 513.3 -83.2617 199.46 -252.963 479.931 82.3232 76.3238 257.356 -1365.45 PRESSAVG: 2637700 604.152 43.5049 -52.7845 43.5049 704.126 20.6046 -45.1261 22.0282 -1302.49 GPRESSAVG: 2637700 603.542 51.1022 -66.6743 36.6733 699.554 1.49166 -42.4224 30.1682 -1301.28 ENERGY: 2637700 6405.2001 12280.8955 5037.6050 258.4031 -113741.2493 1284.6575 1.8879 0.0000 35122.3943 -53350.2059 307.7206 -88472.6002 -53165.6800 309.1451 -12571.0613 -124.0725 453552.9491 1.9287 0.6055 SMD 2637800 -17.6788 -7.23438 -21.4373 0 -0 151.928 PRESSURE: 2637800 -12110.4 134.784 -286.014 134.784 -12252.7 304.673 -276.668 311.58 -13663.9 GPRESSURE: 2637800 205.06 94.4592 -218.055 88.3096 319.562 191.904 -210.175 130.005 -1503.45 PRESSAVG: 2637800 577.387 -29.9081 -64.8052 -29.9081 596.432 102.233 -54.8005 112.972 -1146.74 GPRESSAVG: 2637800 572.052 -30.7653 -65.7026 -29.8724 601.089 105.415 -47.4296 110.006 -1158.71 ENERGY: 2637800 6386.3444 12353.3301 5043.1472 255.0622 -113436.4474 996.5036 1.4863 0.0000 35145.9852 -53254.5884 307.9273 -88400.5735 -53068.6334 309.3831 -12675.6667 -326.2756 454537.8225 9.0254 4.8088 SMD 2637900 -17.7451 -6.91906 -20.9329 0 0 -23.6666 PRESSURE: 2637900 -11586 5.48286 -669.469 5.48286 -11845.7 318.799 -650.489 323.054 -13064.2 GPRESSURE: 2637900 562.221 -18.697 -417.204 156.234 503.785 155.982 -413.933 136.574 -975.981 PRESSAVG: 2637900 588.6 49.965 -185.158 49.965 560.259 32.1414 -171.305 39.4058 -1190.86 GPRESSAVG: 2637900 588.703 39.6232 -182.222 48.9022 552.951 37.9555 -174.218 41.1319 -1185.62 ENERGY: 2637900 6414.9196 12348.1015 4981.2804 232.1607 -113732.9049 1155.6245 1.8004 0.0000 35299.4426 -53299.5751 309.2718 -88599.0178 -53119.6847 309.4422 -12165.2699 30.0081 453553.1408 -14.0004 -14.6549 SMD 2638000 -18.4379 -6.95645 -21.1184 0 -0 40.4457 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2638000 -11608.6 -331.612 -211.401 -331.612 -11354.6 463.893 -199.093 464.871 -13266.9 GPRESSURE: 2638000 784.61 -171.714 -76.5094 -298.946 1085.91 195.454 -23.4826 238.237 -1069.68 PRESSAVG: 2638000 638.448 26.6814 -5.31969 26.6814 606.777 161.754 10.5906 164.538 -1262.03 GPRESSAVG: 2638000 637.292 27.5482 -4.95935 26.1587 609.895 154.155 1.64382 159.977 -1255.43 TIMING: 2638000 CPU: 31623.5, 0.0229773/step Wall: 31623.5, 0.0229773/step, 29.4939 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2638000 6449.2604 12144.5758 4988.8342 241.9071 -113916.6262 1422.8668 1.1078 0.0000 35376.3725 -53291.7016 309.9458 -88668.0741 -53107.1920 309.9355 -12076.7151 266.9479 453658.1843 -5.6007 -2.7467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2638000 WRITING COORDINATES TO DCD FILE AT STEP 2638000 WRITING COORDINATES TO RESTART FILE AT STEP 2638000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2638000 FINISHED WRITING RESTART VELOCITIES SMD 2638100 -18.5546 -6.62069 -21.5217 0 -0 180.186 PRESSURE: 2638100 -11627.7 81.6629 -333.292 81.6629 -12010.1 158.554 -328.388 170.611 -13253.6 GPRESSURE: 2638100 695.192 163.524 -231.104 213.82 530.985 -7.31913 -184.441 191.694 -1117.01 PRESSAVG: 2638100 490.821 48.09 -180.804 48.09 758.716 40.2303 -173.506 45.8984 -1213.14 GPRESSAVG: 2638100 494.596 57.0074 -183.549 46.1137 761.559 42.0807 -176.879 52.9822 -1221.07 ENERGY: 2638100 6344.1929 12285.2528 4945.9088 251.0510 -113970.6595 1507.0394 1.3731 0.0000 35186.3715 -53449.4699 308.2811 -88635.8414 -53264.9802 309.0798 -12297.1273 36.3898 453447.4907 12.1332 11.6959 SMD 2638200 -18.7307 -6.39589 -21.5345 0 -0 184.295 PRESSURE: 2638200 -11381.7 -57.6828 -96.9361 -57.6828 -11573.8 136.156 -91.8175 144.897 -13405.5 GPRESSURE: 2638200 559.311 -105.528 -42.3328 -30.0104 878.699 139.658 -201.697 48.5363 -1070.16 PRESSAVG: 2638200 575 -27.1643 -106.209 -27.1643 680.453 11.9509 -103.795 19.3832 -1267.21 GPRESSAVG: 2638200 577.964 -37.7861 -106.918 -24.8858 675.12 13.2205 -91.855 19.4215 -1262.85 ENERGY: 2638200 6285.7663 12328.3854 4996.2732 251.2110 -113751.8008 1352.7282 1.1169 0.0000 35009.6563 -53526.6635 306.7328 -88536.3197 -53337.6351 308.3135 -12120.3309 122.6181 453970.0908 -3.9184 -3.2562 SMD 2638300 -18.5165 -6.75053 -21.4587 0 -0 157.607 PRESSURE: 2638300 -12061.4 4.10532 58.6396 4.10532 -11764.1 -434.454 60.3239 -431.098 -14138.1 GPRESSURE: 2638300 233.934 -27.5065 8.11555 -109.402 684.627 -36.8472 -137.899 -53.4027 -1821.24 PRESSAVG: 2638300 599.282 -93.0359 -87.9976 -93.0359 720.777 -44.5327 -82.6546 -38.9886 -1246.82 GPRESSAVG: 2638300 600.028 -78.0507 -77.4778 -103.072 718.803 -42.575 -90.4938 -46.6573 -1249.55 ENERGY: 2638300 6406.6485 12322.7763 5033.5073 245.8171 -113661.2774 1087.2187 0.4931 0.0000 35152.8531 -53411.9633 307.9874 -88564.8165 -53219.3709 307.7889 -12654.5224 -300.8938 455017.6930 24.4141 23.0933 SMD 2638400 -18.1069 -6.76716 -21.0133 0 -0 2.54857 PRESSURE: 2638400 -11782.8 -41.7548 69.6698 -41.7548 -12325.4 -97.7852 67.5408 -90.4628 -13902.1 GPRESSURE: 2638400 739.947 90.4204 -37.5118 101.604 242.757 -123.676 -175.194 8.4426 -1553.6 PRESSAVG: 2638400 582.314 -94.7319 -58.8011 -94.7319 509.22 -42.935 -59.8974 -40.8066 -1203.38 GPRESSAVG: 2638400 579.36 -103.11 -61.604 -89.8882 508.789 -41.8751 -62.8189 -42.4019 -1203.07 ENERGY: 2638400 6456.5480 12229.6153 5031.5307 254.1064 -113748.2234 1228.8369 0.8759 0.0000 35095.4345 -53451.2757 307.4844 -88546.7102 -53269.4330 308.4885 -12670.0944 -190.2976 454316.0097 -37.2837 -38.3075 SMD 2638500 -17.9711 -6.9265 -20.5433 0 0 -161.079 PRESSURE: 2638500 -11705.9 132.086 17.9527 132.086 -11875 -178.991 23.3691 -183.304 -13186.7 GPRESSURE: 2638500 316.129 58.5726 -212.779 2.32563 473.693 121.794 -23.001 -93.9418 -1231.79 PRESSAVG: 2638500 638.898 88.8299 -58.1442 88.8299 638.494 5.62623 -58.5075 8.77544 -1254.38 GPRESSAVG: 2638500 638.802 96.7878 -74.8399 98.1464 637.049 -4.43838 -46.7318 7.75878 -1254.67 ENERGY: 2638500 6332.6366 12283.8022 5020.2658 242.2074 -114152.1192 1485.0044 0.3473 0.0000 35351.1828 -53436.6729 309.7251 -88787.8557 -53252.7932 308.8973 -12255.8758 -147.3218 454242.3282 7.6715 7.0611 SMD 2638600 -17.6687 -6.83302 -21.0907 0 -0 28.732 PRESSURE: 2638600 -11514.4 449.289 169.782 449.289 -11054.4 -155.679 177.668 -163.92 -12937.6 GPRESSURE: 2638600 845.694 294.861 -47.2072 298.081 952.691 -12.2937 99.2788 -192.93 -723.64 PRESSAVG: 2638600 662.431 122.908 34.2706 122.908 501.13 6.14073 42.4851 -0.441828 -1203.27 GPRESSAVG: 2638600 652.929 108.978 38.6359 123.347 505.44 8.73348 35.3302 0.778571 -1202.07 ENERGY: 2638600 6345.9651 12258.8671 5026.4700 255.9474 -114155.8712 1836.2531 0.7722 0.0000 35022.7878 -53408.8085 306.8479 -88431.5963 -53225.2003 308.2781 -11835.4745 358.2485 453357.1768 -13.2375 -14.5682 SMD 2638700 -17.6173 -6.86233 -21.3163 0 -0 106.76 PRESSURE: 2638700 -11365.6 112.261 -141.605 112.261 -10960.6 276.819 -130.523 254.033 -12938.4 GPRESSURE: 2638700 949.966 -206.309 -121.437 30.0572 884.188 167.481 -142.135 -6.53682 -531.46 PRESSAVG: 2638700 507.742 96.2567 -51.4545 96.2567 651.491 95.8752 -42.1823 79.2995 -1210.19 GPRESSAVG: 2638700 514.388 111.172 -54.0662 82.3312 650.028 100.471 -33.23 76.5958 -1212.15 ENERGY: 2638700 6421.5230 12197.0928 5050.6478 256.3296 -113773.3802 1489.4554 2.2270 0.0000 35114.2997 -53241.8048 307.6497 -88356.1046 -53059.1342 308.9199 -11754.8795 434.2315 454903.7757 -16.9846 -15.9125 SMD 2638800 -17.5087 -7.06656 -21.4297 0 -0 145.804 PRESSURE: 2638800 -11189.7 -47.7482 309.164 -47.7482 -11482.9 73.2497 321.161 57.9648 -13471.6 GPRESSURE: 2638800 831.669 -195.606 -0.727118 -175.981 673.131 -97.0177 78.4623 -21.9315 -1473.28 PRESSAVG: 2638800 504.889 67.7082 -27.0044 67.7082 586.593 110.832 -15.0812 93.4433 -1111.55 GPRESSAVG: 2638800 505.796 56.2506 -28.1443 80.7607 600.474 107.576 -17.13 99.9154 -1112.58 ENERGY: 2638800 6265.4512 12227.7354 5020.8709 255.2902 -113618.9697 1305.7577 2.5241 0.0000 35329.9139 -53211.4262 309.5387 -88541.3401 -53021.0866 309.4356 -12048.0719 10.5069 455533.0828 -6.6884 -2.1044 SMD 2638900 -16.9626 -6.97064 -21.4324 0 -0 146.377 PRESSURE: 2638900 -11485.1 18.3152 240.095 18.3152 -12061.1 -123.419 256.623 -124.324 -13553.6 GPRESSURE: 2638900 659.442 -182.316 169.685 26.6452 227.806 -148.175 207.105 -70.4911 -1634.55 PRESSAVG: 2638900 520.534 -4.79516 -55.636 -4.79516 651.315 -18.1767 -38.3782 -28.1043 -1240.01 GPRESSAVG: 2638900 521.546 8.89138 -53.1622 -9.67107 653.087 -19.0555 -35.3728 -33.5033 -1242.02 ENERGY: 2638900 6390.4136 12267.9442 5060.6870 234.9220 -113486.0214 1210.5550 1.8768 0.0000 35139.3064 -53180.3164 307.8687 -88319.6228 -52993.5924 309.3622 -12366.6086 -249.0994 455542.5639 -22.7200 -22.4626 SMD 2639000 -16.8194 -7.17916 -21.5101 0 -0 173.043 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2639000 -11425.1 -31.5375 -59.9011 -31.5375 -11997.8 275.989 -45.794 285.477 -12782.4 GPRESSURE: 2639000 1184.25 -85.4958 91.0422 -55.126 542.295 44.2935 -23.7305 92.7875 -475.113 PRESSAVG: 2639000 539.553 48.8333 -44.6725 48.8333 570.948 -7.00505 -30.7269 0.434271 -1084.2 GPRESSAVG: 2639000 544.955 38.9041 -37.6436 43.4744 561.452 -2.48318 -43.8031 -0.840869 -1081.1 TIMING: 2639000 CPU: 31646.5, 0.02294/step Wall: 31646.5, 0.02294/step, 29.4397 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2639000 6376.6614 12399.6743 5001.5247 239.4974 -114005.6136 1489.7826 1.6395 0.0000 35295.2802 -53201.5536 309.2353 -88496.8338 -53019.2961 309.1461 -12068.4572 417.1445 454054.7501 8.7659 8.4357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2639000 WRITING COORDINATES TO DCD FILE AT STEP 2639000 WRITING COORDINATES TO RESTART FILE AT STEP 2639000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2639000 FINISHED WRITING RESTART VELOCITIES SMD 2639100 -16.643 -6.90245 -21.1678 0 -0 53.7711 PRESSURE: 2639100 -12255.2 -208.579 -8.02031 -208.579 -12337.6 228.04 2.73198 227.065 -13075.8 GPRESSURE: 2639100 143.224 -143.424 -89.1857 -68.8781 258.668 53.4058 14.6283 64.4613 -1215.51 PRESSAVG: 2639100 522.095 -62.3943 -83.0925 -62.3943 502.552 72.3279 -70.4818 77.6754 -1044 GPRESSAVG: 2639100 515.148 -70.4773 -92.0617 -49.335 499.696 74.6996 -58.0864 91.3234 -1049.25 ENERGY: 2639100 6429.3237 12273.7975 4960.8342 262.1786 -113257.9226 972.1462 1.1600 0.0000 35118.6961 -53239.7861 307.6882 -88358.4823 -53061.0787 308.9390 -12556.2120 -271.2056 454203.6508 -6.4522 -11.4679 SMD 2639200 -17.1452 -6.58826 -21.0834 0 -0 24.1234 PRESSURE: 2639200 -11550.7 -174.052 -318.322 -174.052 -11880.2 283.892 -308.022 273.474 -12688.9 GPRESSURE: 2639200 786.174 -33.9968 -276.789 -183.411 749.879 223.965 -119.398 361.086 -819.211 PRESSAVG: 2639200 436.946 -105.661 -93.0823 -105.661 492.318 -21.9642 -82.9714 -26.1148 -951.906 GPRESSAVG: 2639200 444.232 -95.4643 -87.0548 -105.743 490.945 -26.4961 -94.7007 -27.5135 -951.779 ENERGY: 2639200 6325.6162 12309.3602 5005.8399 226.4582 -113744.8128 1369.7932 1.7874 0.0000 35283.3465 -53222.6111 309.1307 -88505.9577 -53039.3083 308.6310 -12039.9351 238.9471 452808.1204 -7.5470 -5.5340 LDB: ============= START OF LOAD BALANCING ============== 31658.7 LDB: ============== END OF LOAD BALANCING =============== 31658.7 SMD 2639300 -17.5088 -6.61342 -21.1871 0 -0 59.7832 PRESSURE: 2639300 -11665.4 -206.262 273.026 -206.262 -12287 67.0061 277.329 60.3293 -13508.1 GPRESSURE: 2639300 425.062 -187.568 129.842 -207.834 171.438 85.8182 137.782 -86.4628 -1618.24 PRESSAVG: 2639300 613.221 -64.8542 -33.3278 -64.8542 590.629 51.068 -26.2801 40.4418 -1124.79 GPRESSAVG: 2639300 604.446 -69.4 -35.8447 -66.9675 590.932 50.8052 -22.0658 25.7956 -1120.45 ENERGY: 2639300 6335.9627 12300.9003 4979.1133 254.3992 -113481.1811 1149.5165 1.4337 0.0000 35150.8242 -53309.0312 307.9697 -88459.8554 -53120.0689 308.0370 -12486.8592 -340.5786 452911.7035 26.3538 24.9774 LDB: ============= START OF LOAD BALANCING ============== 31660.9 LDB: TIME 31660.9 LOAD: AVG 1.50597 MAX 1.54639 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22476 LDB: TIME 31660.9 LOAD: AVG 1.50597 MAX 1.54639 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22476 LDB: ============== END OF LOAD BALANCING =============== 31660.9 SMD 2639400 -17.8625 -6.72724 -21.6654 0 -0 225.583 PRESSURE: 2639400 -11734.4 -92.2084 -324.813 -92.2084 -11962.4 -151.597 -326.902 -162.277 -13070.1 GPRESSURE: 2639400 281.116 15.119 -295.811 -107.119 455.947 -38.047 -247.214 -208.021 -1555.48 PRESSAVG: 2639400 650.563 -64.213 -95.9158 -64.213 477.528 -43.7241 -94.6679 -54.1853 -1112.36 GPRESSAVG: 2639400 654.858 -61.6782 -89.2853 -65.9244 477.264 -38.7482 -104.351 -47.4927 -1116.6 ENERGY: 2639400 6417.5276 12353.1669 5055.2941 254.1084 -113370.2748 912.8126 0.8808 0.0000 35090.2186 -53286.2659 307.4387 -88376.4845 -53106.5397 307.9451 -12255.6233 -272.8056 453086.5897 5.2447 5.1730 SMD 2639500 -17.7164 -6.56299 -21.4901 0 -0 164.355 PRESSURE: 2639500 -11414.1 -206.488 -414.748 -206.488 -11628.7 -129.511 -409.21 -135.663 -13007.2 GPRESSURE: 2639500 877.19 24.8936 -319.376 -84.9313 898.996 -198.496 -461.605 8.91986 -907.556 PRESSAVG: 2639500 646.644 -28.6459 -83.1744 -28.6459 577.329 31.3682 -82.6947 23.6526 -1259.48 GPRESSAVG: 2639500 650.024 -34.301 -99.0036 -22.6098 576.81 33.6271 -74.0109 22.2006 -1251.41 ENERGY: 2639500 6309.7474 12289.9639 5017.3564 238.3672 -113540.1192 1213.7280 1.0451 0.0000 35253.5349 -53216.3764 308.8695 -88469.9113 -53029.0476 308.7954 -12016.6884 289.5436 453163.8658 -11.8341 -8.1910 SMD 2639600 -17.9774 -6.31673 -21.0246 0 -0 2.30612 PRESSURE: 2639600 -10970.9 -518.69 209.629 -518.69 -11503 -282.878 211.807 -283.915 -13057.6 GPRESSURE: 2639600 749.504 -231.845 253.463 -134.814 690.26 -146.463 162.504 -102.833 -1035.4 PRESSAVG: 2639600 575.31 -64.0588 -11.3277 -64.0588 570.28 -29.6502 -6.69135 -33.8953 -1092.99 GPRESSAVG: 2639600 573.401 -55.159 2.1921 -73.7568 564.963 -35.1732 -5.06172 -26.7418 -1092.06 ENERGY: 2639600 6293.9471 12385.6434 5058.5104 257.1786 -113420.6274 1013.7862 0.5345 0.0000 35173.5533 -53237.4740 308.1688 -88411.0272 -53052.5903 308.7349 -11843.8304 134.7868 453190.6439 17.5322 15.4355 SMD 2639700 -18.0806 -6.87374 -21.2391 0 -0 76.4662 PRESSURE: 2639700 -10817.7 -410.333 62.9308 -410.333 -11550 -134.006 67.4408 -140.11 -12985.2 GPRESSURE: 2639700 1412.95 -299.24 -145.913 -382.818 768.352 -75.1636 -174.723 -88.3984 -790.97 PRESSAVG: 2639700 751.036 -191.763 76.3324 -191.763 610.035 -76.6695 81.0274 -83.9858 -1317.31 GPRESSAVG: 2639700 747.56 -191.892 67.409 -193.072 615.146 -77.2251 73.4223 -84.3509 -1316.49 ENERGY: 2639700 6344.3317 12362.0175 5053.8746 240.5929 -113873.6422 1370.5528 0.9000 0.0000 35276.3738 -53224.9990 309.0696 -88501.3727 -53042.3362 308.9442 -11784.2950 463.4442 452796.3970 14.5887 15.4062 SMD 2639800 -17.9532 -6.84354 -21.0131 0 0 -2.38751 PRESSURE: 2639800 -11560.1 -407.517 256.037 -407.517 -11458.1 -301.254 259.995 -298.437 -13767.5 GPRESSURE: 2639800 964.053 29.1747 143.292 -146.514 754.754 -24.6794 115.83 -193.378 -1231.74 PRESSAVG: 2639800 739.418 -140.842 47.0114 -140.842 609.832 -40.6395 50.4638 -40.5428 -1330.42 GPRESSAVG: 2639800 747.387 -140.691 55.7058 -135.965 607.447 -40.082 47.8751 -53.6609 -1327.1 ENERGY: 2639800 6370.0205 12351.4110 5052.5158 257.9762 -113938.5799 1515.2156 0.8315 0.0000 35161.2639 -53229.3453 308.0611 -88390.6092 -53042.7399 308.7977 -12261.9087 162.3559 454194.5424 6.2758 9.2444 SMD 2639900 -17.9831 -6.40301 -21.0644 0 -0 15.0768 PRESSURE: 2639900 -12106.8 38.9286 121.243 38.9286 -12219.9 34.0716 125.877 24.0825 -14106.8 GPRESSURE: 2639900 291.991 200.004 9.66125 292.566 269.87 170.518 96.1664 166.392 -1745.2 PRESSAVG: 2639900 732.05 -30.0645 97.3639 -30.0645 600.102 -56.5514 101.913 -59.4046 -1287.87 GPRESSAVG: 2639900 723.958 -24.6757 99.9083 -30.9866 610.315 -58.1959 109.789 -57.8576 -1293.95 ENERGY: 2639900 6368.9457 12379.4849 5038.8199 233.5857 -113435.3297 1085.7666 1.8381 0.0000 35202.4905 -53124.3983 308.4223 -88326.8888 -52936.4460 308.8584 -12811.1470 -394.4452 455278.7655 14.7598 13.4407 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2640000 -17.8417 -6.63854 -21.2679 0 -0 85.4308 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2640000 -11294.2 15.7879 272.969 15.7879 -11940.8 220.134 280.524 206.907 -14143 GPRESSURE: 2640000 838.684 -13.7124 318.985 -14.829 543.089 25.8847 172.326 2.9452 -1728.87 PRESSAVG: 2640000 902.516 28.4139 77.6141 28.4139 614.492 -22.7247 83.7202 -35.3285 -1415.72 GPRESSAVG: 2640000 899.407 13.5105 73.5537 36.0465 612.683 -32.2615 86.8907 -29.9389 -1419.25 TIMING: 2640000 CPU: 31669.3, 0.0228795/step Wall: 31669.3, 0.0228795/step, 29.3557 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640000 6355.4223 12308.9479 5082.7386 243.6583 -113421.5323 1144.5818 1.6034 0.0000 35137.0498 -53147.5302 307.8490 -88284.5801 -52959.7159 308.8576 -12459.3331 -115.6976 455087.9572 33.7623 30.9477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2640000 WRITING COORDINATES TO DCD FILE AT STEP 2640000 WRITING COORDINATES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART VELOCITIES SMD 2640100 -18.0347 -6.9892 -21.4243 0 -0 139.415 PRESSURE: 2640100 -11229.4 -138.241 -358.576 -138.241 -11807.7 266.409 -353.189 251.905 -13859.9 GPRESSURE: 2640100 853.458 -196.308 -268.523 -146.631 624.624 -20.3779 -20.7928 51.7608 -1395.92 PRESSAVG: 2640100 711.553 -19.6847 36.2508 -19.6847 566.968 0.958884 40.3465 -13.669 -1351.37 GPRESSAVG: 2640100 716.477 -9.85191 33.8224 -27.1748 562.772 11.2881 38.7512 -10.6317 -1356.56 ENERGY: 2640100 6309.3086 12193.3186 4966.9415 238.7954 -113566.0800 1235.2746 1.9121 0.0000 35548.4795 -53072.0497 311.4537 -88620.5291 -52882.9325 309.5390 -12299.0180 27.3874 453953.8369 -24.2825 -25.7718 SMD 2640200 -18.0343 -6.7948 -21.4717 0 -0 155.523 PRESSURE: 2640200 -10920.1 0.866627 55.9462 0.866627 -10990.9 134.746 55.1059 110.684 -13293.3 GPRESSURE: 2640200 959.332 29.1246 28.9794 -66.8445 1151.04 6.96487 120.984 -124.473 -1242.11 PRESSAVG: 2640200 766.619 -98.2528 -47.7315 -98.2528 554.746 -21.6986 -41.608 -41.6386 -1355.37 GPRESSAVG: 2640200 765.3 -107.013 -57.3684 -95.3918 550.969 -26.3717 -38.8455 -45.769 -1352.39 ENERGY: 2640200 6334.7671 12381.2832 5026.2050 237.3694 -113638.1718 1372.9236 2.1771 0.0000 35286.9373 -52996.5091 309.1622 -88283.4464 -52814.3945 310.0224 -11734.7655 289.4189 454120.7583 -11.3340 -12.0399 SMD 2640300 -17.6353 -6.81678 -21.3406 0 -0 109.632 PRESSURE: 2640300 -10731.8 36.8014 -258.095 36.8014 -11342.8 -36.672 -255.04 -61.41 -13677.5 GPRESSURE: 2640300 1220.71 18.4725 -283.269 32.4119 775.151 -39.7724 -110.831 4.10089 -1643.08 PRESSAVG: 2640300 822.039 -56.8038 27.0378 -56.8038 701.941 -50.1881 28.554 -73.9861 -1526.86 GPRESSAVG: 2640300 819.913 -52.0797 37.8005 -61.0386 706.257 -49.6426 30.9477 -70.8373 -1526.39 ENERGY: 2640300 6323.0644 12231.8384 5063.3059 244.8880 -113249.4266 1175.4101 1.3501 0.0000 35184.7958 -53024.7740 308.2673 -88209.5697 -52838.6616 309.0943 -11917.3586 117.5925 455820.8506 -0.9616 -0.0723 SMD 2640400 -17.4899 -6.66956 -21.8501 0 -0 286.293 PRESSURE: 2640400 -11395 260.676 -218.739 260.676 -11302.2 -58.1381 -220.255 -68.3998 -13382.7 GPRESSURE: 2640400 662.493 253.968 -75.7077 131.513 991.214 -105.412 -303.847 -31.6494 -1357.36 PRESSAVG: 2640400 769.208 -135.352 52.446 -135.352 549.205 -80.473 49.9431 -99.4932 -1289.13 GPRESSAVG: 2640400 771.601 -130.124 51.3037 -127.464 550.975 -82.7635 49.2777 -95.7768 -1294.37 ENERGY: 2640400 6326.1914 12343.2399 5076.2833 234.4703 -113244.0128 1120.6421 0.4935 0.0000 35170.8147 -52971.8776 308.1448 -88142.6923 -52784.8911 309.0357 -12026.6519 98.7822 456193.3867 9.7594 9.4022 SMD 2640500 -17.6209 -7.03759 -21.5584 0 -0 184.602 PRESSURE: 2640500 -11424.9 334.907 127.322 334.907 -11303.5 -198.584 132.491 -196.973 -13382.2 GPRESSURE: 2640500 971.118 357.331 210.132 338.259 934.783 -202.598 63.8099 -88.3063 -1294.52 PRESSAVG: 2640500 780.097 -8.08235 -79.4395 -8.08235 585.691 -77.9902 -78.1445 -80.9491 -1409.62 GPRESSAVG: 2640500 778.844 -6.43943 -81.0179 -10.4084 582.71 -84.0524 -81.0978 -80.1998 -1401.03 ENERGY: 2640500 6395.5841 12249.4155 5060.6529 263.9270 -113435.2735 1413.2534 0.6118 0.0000 35064.1015 -52987.7275 307.2098 -88051.8289 -52811.2555 309.2999 -12036.8932 203.7935 454897.9434 -14.6106 -13.1574 SMD 2640600 -17.1406 -7.20137 -20.8885 0 0 -48.4618 PRESSURE: 2640600 -11506.6 -359.847 278.148 -359.847 -11807.7 28.2699 282.737 34.055 -13491.4 GPRESSURE: 2640600 1015.52 -149.779 289.725 -215.703 815.887 -139.078 170.873 98.7073 -1281.52 PRESSAVG: 2640600 745.924 -15.0693 48.9991 -15.0693 663.098 -112.335 51.9345 -107.621 -1392.27 GPRESSAVG: 2640600 747.777 -14.5924 45.3557 -14.6735 663.754 -102.858 46.739 -118.638 -1395.39 ENERGY: 2640600 6352.0828 12226.2270 5047.8999 227.6351 -113447.4439 1259.2262 0.7937 0.0000 35295.3471 -53038.2321 309.2359 -88333.5792 -52846.6487 309.9343 -12268.5383 183.2948 454747.3653 5.5825 5.3812 SMD 2640700 -16.9119 -7.02609 -20.6149 0 0 -143.854 PRESSURE: 2640700 -12105.3 -60.0225 -25.1024 -60.0225 -12476.9 409.244 -16.4224 402.486 -13752.5 GPRESSURE: 2640700 548.656 64.919 -130.147 170.076 40.6043 195.897 -32.1309 105.307 -1621.47 PRESSAVG: 2640700 720.658 -0.738222 -11.7746 -0.738222 635.936 53.8413 -5.48965 52.8036 -1342.84 GPRESSAVG: 2640700 722.53 -3.66254 -3.08152 -14.0064 638.357 56.1113 -4.05315 62.8611 -1341.8 ENERGY: 2640700 6403.9853 12210.0453 4974.2030 244.3782 -113088.9815 925.4061 0.8594 0.0000 35204.9599 -53125.1444 308.4440 -88330.1043 -52935.9945 308.5054 -12778.2438 -344.0712 455590.7625 4.5842 6.3614 SMD 2640800 -16.963 -6.7537 -21.0661 0 -0 12.5446 PRESSURE: 2640800 -11788.8 -18.7323 -43.5763 -18.7323 -11499.4 -42.1988 -41.2801 -53.5778 -12996.4 GPRESSURE: 2640800 557.351 83.0328 33.4722 -106.208 272.235 -47.3848 53.9287 -221.907 -1174.5 PRESSAVG: 2640800 651.01 -31.7922 -147.378 -31.7922 602.976 -71.0416 -141.079 -81.4869 -1197.25 GPRESSAVG: 2640800 649.71 -28.5955 -151.605 -26.0525 596.96 -71.1219 -133.409 -85.8971 -1208.04 ENERGY: 2640800 6370.8253 12216.2313 5102.4784 249.7292 -113335.9209 1126.2483 0.9174 0.0000 35227.8249 -53041.6662 308.6443 -88269.4910 -52843.5790 309.0005 -12094.8423 -114.9705 456251.7975 18.9124 12.8779 SMD 2640900 -17.3195 -6.77707 -21.2042 0 -0 60.1712 PRESSURE: 2640900 -11048.9 -157.811 -84.5728 -157.811 -11009.2 -362.59 -82.0874 -375.336 -12442.2 GPRESSURE: 2640900 1077.83 -96.6011 -54.4601 -161.545 834.11 -221.217 -139.135 -170.199 -712.706 PRESSAVG: 2640900 770.942 -90.379 -66.7683 -90.379 498.639 -108.143 -61.3261 -120.704 -1253.68 GPRESSAVG: 2640900 757.721 -98.5685 -67.561 -83.6875 503.333 -108.426 -61.4122 -123.22 -1249.58 ENERGY: 2640900 6374.6582 12198.7606 5044.7597 232.8371 -113315.2068 1208.7209 1.0022 0.0000 35229.1485 -53025.3197 308.6559 -88254.4681 -52835.3047 308.5396 -11500.1141 399.7437 455738.6548 5.3001 3.8233 SMD 2641000 -17.634 -6.7594 -20.9446 0 0 -30.3533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2641000 -11954 -191.531 -243.306 -191.531 -12130 -306.824 -237.415 -314.917 -13418.1 GPRESSURE: 2641000 15.0282 -192.539 -464.515 -99.5238 34.3473 -117.002 -34.2666 -129.368 -1564.08 PRESSAVG: 2641000 763.994 -62.7161 -209.224 -62.7161 397.388 -93.0876 -206.576 -104.058 -1211.31 GPRESSAVG: 2641000 764.556 -64.3084 -202.019 -63.5854 403.222 -89.9591 -212.016 -107.496 -1209.87 TIMING: 2641000 CPU: 31692.2, 0.022877/step Wall: 31692.2, 0.022877/step, 29.3462 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2641000 6356.4578 12321.1113 5072.0694 243.5469 -113189.7291 848.5020 1.0722 0.0000 35281.8305 -53065.1390 309.1175 -88346.9696 -52874.3515 309.3982 -12500.6739 -504.9029 456232.5532 -16.6410 -14.0313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2641000 WRITING COORDINATES TO DCD FILE AT STEP 2641000 WRITING COORDINATES TO RESTART FILE AT STEP 2641000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2641000 FINISHED WRITING RESTART VELOCITIES SMD 2641100 -17.698 -6.99722 -20.979 0 0 -18.7475 PRESSURE: 2641100 -11079.6 -153.188 13.2329 -153.188 -12071.4 96.401 12.2826 96.6439 -13265.8 GPRESSURE: 2641100 470.637 -124.281 95.4167 68.1846 257.567 268.84 60.058 228.407 -1337.88 PRESSAVG: 2641100 701.596 -54.9275 -133.763 -54.9275 367.924 -45.5073 -130.997 -51.9492 -1116.6 GPRESSAVG: 2641100 703.413 -54.7515 -145.105 -47.3255 365.472 -35.5278 -128.88 -47.4197 -1111.62 ENERGY: 2641100 6372.7183 12148.7956 5073.4686 256.7816 -112927.9955 778.3589 0.8705 0.0000 35231.5270 -53065.4750 308.6767 -88297.0019 -52876.9680 308.3282 -12138.9625 -203.2245 456254.3368 -15.6944 -14.2463 SMD 2641200 -17.7401 -7.15949 -21.5831 0 -0 190.739 PRESSURE: 2641200 -11004.6 -686.011 -40.3427 -686.011 -12351.2 -83.3078 -45.3222 -82.7742 -13270.2 GPRESSURE: 2641200 700.391 -366.455 90.9126 -392.101 -9.47368 27.6413 31.5099 -89.9374 -1192.06 PRESSAVG: 2641200 880.335 -221.826 -70.417 -221.826 331.637 4.13649 -74.3279 5.71933 -1092.67 GPRESSAVG: 2641200 888.705 -209.516 -62.6409 -228.904 333.937 -11.7423 -71.6506 -1.12466 -1091.49 ENERGY: 2641200 6327.8788 12259.5009 5015.7579 248.9006 -113365.4137 1178.1959 0.1419 0.0000 35237.7452 -53097.2923 308.7312 -88335.0375 -52906.0466 309.2400 -12208.6667 -167.0482 455843.2315 39.7677 43.7188 SMD 2641300 -17.8814 -7.16405 -21.3826 0 -0 120.767 PRESSURE: 2641300 -11198.2 -302.683 -54.6619 -302.683 -11705.9 -269.66 -57.8365 -269.782 -13176.7 GPRESSURE: 2641300 1161.47 -61.4161 -157.193 -126.975 857.665 -137.124 -19.2556 -284.38 -735.02 PRESSAVG: 2641300 713.272 -215.202 -20.3655 -215.202 385.666 -144.328 -23.0238 -143.253 -1169.34 GPRESSAVG: 2641300 721.325 -218.997 -13.7914 -218.241 388.677 -140.828 -37.1455 -138.108 -1173.09 ENERGY: 2641300 6445.8343 12227.6826 5025.0714 238.3233 -113613.8390 1352.7122 0.1995 0.0000 35205.7588 -53118.2568 308.4510 -88324.0155 -52933.0200 309.1097 -12026.9386 428.0394 454637.0654 -23.4670 -21.0285 SMD 2641400 -17.5765 -6.90997 -21.3304 0 -0 102.277 PRESSURE: 2641400 -12016.9 -665.041 -181.902 -665.041 -12332.8 -19.7667 -185.405 -28.9567 -13593.1 GPRESSURE: 2641400 177.761 -438.723 -378.986 -429.43 200.085 3.35957 -178.373 75.5828 -1592.42 PRESSAVG: 2641400 604.13 -290.115 -41.6658 -290.115 453 13.5361 -44.6748 4.63003 -1028.63 GPRESSAVG: 2641400 607.1 -299.756 -56.5458 -285.845 450.225 13.4176 -25.0033 10.333 -1034.12 ENERGY: 2641400 6382.7258 12272.8663 5028.8456 238.8596 -113239.0039 958.8301 0.4690 0.0000 35233.6884 -53122.7190 308.6957 -88356.4074 -52940.0504 309.5296 -12647.5947 -404.8583 456509.8569 9.5014 7.7339 SMD 2641500 -17.6512 -7.21008 -21.0092 0 0 -9.66021 PRESSURE: 2641500 -11254.2 -402.925 -459.523 -402.925 -11763.9 340.445 -462.054 337.704 -13385.5 GPRESSURE: 2641500 871.605 -232.472 -192.872 -138.454 632.979 183.859 -407.363 335.043 -1078.47 PRESSAVG: 2641500 706.912 -210.61 -118.583 -210.61 527.309 18.8479 -123.191 13.9051 -1124.53 GPRESSAVG: 2641500 701.501 -202.878 -106.423 -207.333 517.963 26.6316 -137.097 20.7799 -1116.26 ENERGY: 2641500 6390.3315 12310.6525 4992.2845 233.7338 -113590.5223 1316.6808 0.9858 0.0000 35034.2891 -53311.5644 306.9487 -88345.8535 -53125.7215 308.4201 -12134.5025 142.0386 455358.2489 36.5623 34.4013 SMD 2641600 -18.2765 -7.32778 -21.2142 0 -0 61.2193 PRESSURE: 2641600 -11351 -21.3871 35.4169 -21.3871 -11536.9 260.612 38.0577 264.614 -13145.9 GPRESSURE: 2641600 1012.07 -28.3507 -78.2977 36.0283 782.029 90.9244 97.1107 167.783 -786.629 PRESSAVG: 2641600 580.745 -121.927 -65.2123 -121.927 536.935 41.8339 -65.5387 43.9272 -1074.12 GPRESSAVG: 2641600 582.231 -117.255 -67.0113 -139.16 539.953 32.329 -63.4838 28.4101 -1065.16 ENERGY: 2641600 6267.8130 12274.8996 5032.8580 241.9778 -113564.7267 1190.7821 0.7027 0.0000 35186.2961 -53369.3972 308.2804 -88555.6934 -53180.0165 307.7221 -12011.2581 335.8245 455123.1294 14.5204 19.0087 SMD 2641700 -18.093 -6.9719 -21.6015 0 -0 195.405 PRESSURE: 2641700 -12229.6 -362.707 215.293 -362.707 -12083.7 -78.3748 222.113 -82.9033 -14214.1 GPRESSURE: 2641700 287.852 -243.675 179.221 -209.217 431.986 -177.873 -10.1582 -170.719 -1841.61 PRESSAVG: 2641700 666.255 -67.0727 -60.5463 -67.0727 575.841 75.7129 -55.8686 77.8111 -1240.38 GPRESSAVG: 2641700 672.613 -82.4752 -69.9429 -50.1821 570.92 79.0092 -43.5618 74.8006 -1256.47 ENERGY: 2641700 6470.8195 12201.4732 5059.3927 247.8727 -113540.9524 1142.1738 2.5218 0.0000 35105.3784 -53311.3204 307.5715 -88416.6988 -53128.4572 308.4255 -12842.4763 -373.9244 455254.0087 0.5708 -4.3136 SMD 2641800 -17.7133 -6.78961 -21.5309 0 -0 170.551 PRESSURE: 2641800 -11896.3 44.8202 550.064 44.8202 -11558.3 -432.439 549.588 -435.917 -13654.8 GPRESSURE: 2641800 304.241 1.37162 187.058 23.0188 396.831 -377.512 190.796 -327.563 -1384.17 PRESSAVG: 2641800 713.392 -86.3816 104.421 -86.3816 553.019 52.6173 107.467 49.8635 -1229.31 GPRESSAVG: 2641800 696.196 -74.881 111.194 -98.5399 548.905 40.0362 93.6982 64.8357 -1222.6 ENERGY: 2641800 6319.2657 12235.5557 5009.3536 258.7375 -113571.2492 1162.3567 1.1727 0.0000 35259.6717 -53325.1356 308.9233 -88584.8073 -53136.1408 308.5484 -12369.7944 -227.6995 454757.0241 12.3666 7.4993 SMD 2641900 -17.1402 -6.7913 -21.1122 0 -0 24.7273 PRESSURE: 2641900 -11119.9 -137.902 -80.7194 -137.902 -10862.6 -128.589 -79.8543 -128.21 -13099.1 GPRESSURE: 2641900 791.776 -120.495 95.1332 -115.685 860.241 -38.3583 -204.886 -119.573 -1078.91 PRESSAVG: 2641900 503.042 -53.8818 46.9764 -53.8818 643.704 -29.2224 46.0507 -32.9166 -1163.07 GPRESSAVG: 2641900 514.824 -62.1706 50.4729 -47.6777 644.168 -9.18551 47.8928 -50.2317 -1158.72 ENERGY: 2641900 6315.6213 12232.0728 5026.7855 263.9529 -113290.6010 1052.8927 0.8826 0.0000 35098.5892 -53299.8040 307.5120 -88398.3932 -53111.1080 308.0267 -11693.8520 191.0342 456013.5199 -5.4419 0.0899 SMD 2642000 -17.1029 -6.67995 -21.4807 0 -0 152.401 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2642000 -12141.8 -104.3 236.505 -104.3 -11562.8 23.4092 222.071 28.0516 -13168 GPRESSURE: 2642000 84.5419 -13.9806 255.33 -4.20977 715.622 90.3415 345.178 -19.9959 -1123.28 PRESSAVG: 2642000 489.774 -80.6388 -20.4807 -80.6388 542.574 -2.62061 -25.5863 0.121489 -1135.65 GPRESSAVG: 2642000 494.199 -80.6853 -18.5346 -76.3498 553.593 -13.2257 -21.0244 3.57403 -1143.69 TIMING: 2642000 CPU: 31715.2, 0.0230273/step Wall: 31715.2, 0.0230273/step, 29.5325 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2642000 6419.1803 12219.4050 4996.0300 249.3492 -113440.6755 1052.4013 1.1979 0.0000 35195.0469 -53308.0649 308.3571 -88503.1118 -53117.7641 308.4396 -12290.8433 -107.7042 455652.4427 -34.4337 -31.9669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2642000 WRITING COORDINATES TO DCD FILE AT STEP 2642000 WRITING COORDINATES TO RESTART FILE AT STEP 2642000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2642000 FINISHED WRITING RESTART VELOCITIES SMD 2642100 -17.4521 -6.73006 -21.37 0 -0 113.587 PRESSURE: 2642100 -11581.5 100.283 97.5553 100.283 -11312.3 77.9532 77.5807 74.784 -13270.9 GPRESSURE: 2642100 753.087 319.997 18.722 24.2824 740.517 68.1106 -77.9158 116.054 -884.325 PRESSAVG: 2642100 520.715 -31.5601 59.8708 -31.5601 688.885 -24.5715 43.2339 -24.9619 -1160.86 GPRESSAVG: 2642100 512.956 -27.4626 55.5725 -32.4895 692.201 -18.7168 41.2227 -23.5167 -1156.75 ENERGY: 2642100 6359.8930 12167.2075 5101.2578 259.9476 -113492.7117 1094.0686 1.7402 0.0000 35136.5601 -53372.0369 307.8447 -88508.5970 -53190.5071 307.8030 -12054.9052 203.0933 455140.0299 16.2456 16.1362 SMD 2642200 -17.3059 -6.28439 -21.3159 0 -0 94.4496 PRESSURE: 2642200 -11658 52.9405 40.155 52.9405 -11337.8 -215.313 34.7057 -208.935 -13358.9 GPRESSURE: 2642200 491.301 -73.0198 73.5203 55.6538 800.029 -138.5 5.98983 -46.8692 -1422.03 PRESSAVG: 2642200 595.979 -38.985 -24.9767 -38.985 653.376 68.8067 -39.2193 69.0105 -1341.48 GPRESSAVG: 2642200 604.534 -36.7638 -16.3338 -40.4453 644.874 64.4557 -40.5389 81.3132 -1342.11 ENERGY: 2642200 6384.8559 12153.2684 4986.1837 250.0408 -113397.4685 1076.1123 1.2048 0.0000 35117.1135 -53428.6891 307.6743 -88545.8026 -53238.8419 307.6666 -12118.2315 -43.5657 455931.3932 -30.7099 -30.9014 SMD 2642300 -16.8199 -6.15727 -21.298 0 -0 87.8866 PRESSURE: 2642300 -12032.1 15.408 -69.7094 15.408 -12704.7 241.803 -66.4404 253.3 -13313.8 GPRESSURE: 2642300 424.317 -152.754 -81.3308 199.266 147.812 38.3166 -122.691 216.667 -1043.33 PRESSAVG: 2642300 620.847 -39.1324 37.1472 -39.1324 599.308 -26.4986 36.0939 -16.9064 -1131.44 GPRESSAVG: 2642300 616.02 -41.524 35.6429 -36.3968 606.109 -25.2129 34.8691 -24.2947 -1130.07 ENERGY: 2642300 6407.5790 12188.0688 5047.7588 256.7001 -113650.5984 1178.8185 1.2389 0.0000 35078.6164 -53491.8178 307.3370 -88570.4342 -53310.9644 307.6555 -12683.5423 -157.0654 456275.9777 29.5710 30.6855 SMD 2642400 -16.8185 -6.22296 -20.9277 0 0 -41.101 PRESSURE: 2642400 -11955.3 -88.8257 199.683 -88.8257 -12192.8 -71.5553 194.657 -68.149 -13212.2 GPRESSURE: 2642400 503.861 -20.9224 87.3382 -15.4093 282.165 31.9431 212.645 -342.316 -945.998 PRESSAVG: 2642400 533.305 25.952 40.49 25.952 606.992 24.8025 39.6419 31.1453 -1181.08 GPRESSAVG: 2642400 532.969 21.8478 32.1955 21.9346 606.312 32.5854 34.6234 21.0094 -1185.33 ENERGY: 2642400 6318.8921 12387.3890 4989.3842 247.2108 -113577.6212 1293.5761 1.2236 0.0000 34907.0343 -53432.9110 305.8337 -88339.9453 -53254.4623 307.7406 -12453.4313 -53.3236 456564.4367 -13.5953 -15.3485 SMD 2642500 -17.2812 -6.60802 -20.47 0 0 -200.442 PRESSURE: 2642500 -12067.4 -212.158 -193.144 -212.158 -11069 -124.829 -189.076 -109.121 -13307.2 GPRESSURE: 2642500 338.902 106.417 -231.834 -186.876 866.353 -178.935 -112.472 -181.911 -1425.54 PRESSAVG: 2642500 531.558 -42.1755 164.12 -42.1755 714.813 -82.9817 162.368 -73.1649 -1240.03 GPRESSAVG: 2642500 524.998 -32.3335 165.638 -48.9582 711.432 -84.1555 166.807 -64.3373 -1239.59 ENERGY: 2642500 6418.2891 12164.2151 5002.6789 256.1101 -113529.4524 1131.6370 1.7768 0.0000 35132.7555 -53421.9898 307.8114 -88554.7454 -53236.9953 307.2222 -12147.8627 -73.4293 456339.1175 2.1120 -1.0536 SMD 2642600 -18.2494 -6.93038 -20.9376 0 0 -38.3687 PRESSURE: 2642600 -11428.7 25.0987 326.615 25.0987 -11334.3 -27.4715 327.713 -22.2751 -13420.7 GPRESSURE: 2642600 801.694 7.04417 51.0894 63.5598 480.237 -47.1852 305.455 32.2167 -1543.71 PRESSAVG: 2642600 566.392 -84.182 75.4557 -84.182 736.1 -58.8485 76.237 -51.3432 -1246.85 GPRESSAVG: 2642600 573.358 -91.4359 74.6195 -71.2565 730.603 -74.6561 82.4457 -47.0766 -1244.29 ENERGY: 2642600 6356.1406 12181.3491 4970.0236 246.5018 -113474.2524 1200.0008 0.7181 0.0000 35098.9505 -53420.5679 307.5152 -88519.5184 -53235.0499 307.7232 -12061.2762 -87.2589 456941.8337 18.5457 19.8888 SMD 2642700 -18.5736 -7.28026 -21.108 0 -0 20.4803 PRESSURE: 2642700 -11505.5 -205.826 427.813 -205.826 -11546.7 -213.292 432.362 -216.943 -13802.9 GPRESSURE: 2642700 765.102 38.6358 208.13 -71.5943 614.014 -264.158 214.223 -306.473 -1546.55 PRESSAVG: 2642700 504.423 -56.667 122.989 -56.667 807.198 -43.397 121.617 -44.2279 -1325.45 GPRESSAVG: 2642700 504.816 -47.0821 115.072 -63.3609 805.935 -32.9575 115.263 -44.9815 -1315.74 ENERGY: 2642700 6374.4161 12310.6184 5056.4913 235.1730 -113371.9573 1142.3921 0.7029 0.0000 34836.3581 -53415.8053 305.2145 -88252.1635 -53231.6259 307.5234 -12285.0058 -55.8126 457277.9975 -4.6106 -1.6629 SMD 2642800 -18.3929 -6.66085 -21.2801 0 -0 79.929 PRESSURE: 2642800 -11846.4 -198.327 -115.507 -198.327 -11608.3 -283.123 -114.376 -283.047 -12926.2 GPRESSURE: 2642800 331.249 -61.0022 51.2174 141.577 593.793 -236.588 -70.1974 -308.458 -812.673 PRESSAVG: 2642800 489.338 -118.878 90.7993 -118.878 683.381 -195.624 93.008 -199.125 -1140.17 GPRESSAVG: 2642800 491.942 -138.633 93.2149 -115.329 688.435 -203.804 87.486 -207.923 -1151.16 ENERGY: 2642800 6390.8898 12263.6071 5092.6636 247.7081 -113591.9048 1204.9005 0.1455 0.0000 34867.3878 -53524.6025 305.4864 -88391.9904 -53341.6356 307.4849 -12126.9735 37.4559 456319.4671 10.8504 9.7403 SMD 2642900 -17.7498 -6.22243 -21.5816 0 -0 184.34 PRESSURE: 2642900 -12403.3 57.4626 42.2739 57.4626 -12224.6 -69.2775 41.0917 -73.2114 -13852 GPRESSURE: 2642900 -78.8046 307.279 38.6273 217.773 134.863 -97.7783 212.485 -64.7652 -1559.48 PRESSAVG: 2642900 564.977 -19.2948 67.4039 -19.2948 537.279 -92.0291 66.0565 -96.8716 -1108.04 GPRESSAVG: 2642900 563.026 -10.8882 74.3974 -24.6556 539.068 -90.761 82.7255 -89.0452 -1099.52 ENERGY: 2642900 6507.8205 12234.3276 5023.6970 263.0570 -113455.6141 1025.5507 0.6041 0.0000 34875.7999 -53524.7573 305.5601 -88400.5572 -53342.4323 307.7274 -12826.6436 -501.1416 457126.4388 -1.9285 0.8567 SMD 2643000 -16.9193 -5.93195 -21.5598 0 -0 176.415 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2643000 -11977.6 -567.643 -24.9294 -567.643 -11293.2 52.2959 -25.4363 46.6119 -13598.2 GPRESSURE: 2643000 437.416 -210.122 -118.406 -214.63 645.479 90.6311 -68.1408 -42.8284 -1520.78 PRESSAVG: 2643000 425.272 -71.0691 48.4427 -71.0691 643.225 -123.923 44.9887 -129.35 -1143.68 GPRESSAVG: 2643000 425.882 -69.6809 36.6304 -64.7737 641.874 -119.113 42.6322 -137.017 -1145.59 TIMING: 2643000 CPU: 31738.1, 0.0229078/step Wall: 31738.1, 0.0229078/step, 29.3728 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2643000 6397.9575 12179.4207 5008.6255 244.7142 -113396.5934 983.6282 0.8724 0.0000 35034.3017 -53547.0731 306.9488 -88581.3748 -53354.0493 307.0949 -12289.6518 -145.9604 457327.4968 -25.0596 -25.9441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2643000 WRITING COORDINATES TO DCD FILE AT STEP 2643000 WRITING COORDINATES TO RESTART FILE AT STEP 2643000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2643000 FINISHED WRITING RESTART VELOCITIES SMD 2643100 -16.1482 -6.20606 -21.3392 0 -0 99.4132 PRESSURE: 2643100 -12189.2 -240.67 -50.2348 -240.67 -11885.5 73.1329 -54.3708 74.3361 -13980.3 GPRESSURE: 2643100 73.3436 -177.463 -104.804 -215.674 324.076 60.3989 -45.9203 -141.122 -1434.65 PRESSAVG: 2643100 555.216 -41.0638 32.0361 -41.0638 564.593 -52.0251 28.7352 -52.5628 -1024.18 GPRESSAVG: 2643100 545.897 -46.676 35.3706 -45.3328 568.947 -54.971 29.5559 -46.7207 -1028.65 ENERGY: 2643100 6336.8100 12291.9171 5053.1263 241.2103 -113668.3862 1228.7750 0.5381 0.0000 35015.8842 -53500.1252 306.7874 -88516.0095 -53311.2550 307.0621 -12684.9949 -345.7425 457340.9164 31.8752 28.7323 SMD 2643200 -17.1253 -5.98153 -21.3475 0 -0 101.947 PRESSURE: 2643200 -12169.8 -336.217 54.3018 -336.217 -11650.1 340.066 52.5477 342.631 -13623.3 GPRESSURE: 2643200 446.473 -322.051 -17.6572 -349.761 826.851 65.4904 151.471 97.5296 -1122.25 PRESSAVG: 2643200 663.899 -119.05 68.4217 -119.05 552.372 -9.29008 66.1355 -6.72336 -1315.59 GPRESSAVG: 2643200 666.491 -115.69 69.8282 -124.812 555.972 -7.63391 59.4884 -11.5841 -1312.25 ENERGY: 2643200 6439.8777 12177.0732 5027.5474 254.9047 -113798.0988 1461.1434 0.9795 0.0000 35008.5184 -53428.0547 306.7229 -88436.5730 -53244.8748 307.8086 -12481.0750 50.3596 456654.4809 -33.1078 -29.9302 LDB: ============= START OF LOAD BALANCING ============== 31750.4 LDB: ============== END OF LOAD BALANCING =============== 31750.4 SMD 2643300 -17.8656 -6.00278 -21.5124 0 -0 158.904 PRESSURE: 2643300 -12039.2 103.099 -16.3889 103.099 -11374.8 169.158 -11.6189 161.531 -13197.8 GPRESSURE: 2643300 489.165 77.23 -61.5189 55.7624 897.211 -22.5615 43.2025 128.258 -1043.23 PRESSAVG: 2643300 582.183 -85.7791 -112.455 -85.7791 645.452 63.5567 -111.881 61.4763 -1079.81 GPRESSAVG: 2643300 577.639 -83.0952 -107.5 -89.3513 644.277 63.7183 -104.756 68.9239 -1090.05 ENERGY: 2643300 6384.1277 12153.9118 5034.4641 228.9702 -113590.0124 1102.9975 2.0796 0.0000 35183.6364 -53499.8250 308.2571 -88683.4614 -53309.1360 308.1750 -12203.9389 114.3811 455772.2253 49.2743 43.9557 LDB: ============= START OF LOAD BALANCING ============== 31752.7 LDB: TIME 31752.7 LOAD: AVG 1.51719 MAX 1.5537 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23633 LDB: TIME 31752.7 LOAD: AVG 1.51719 MAX 1.5537 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23633 LDB: ============== END OF LOAD BALANCING =============== 31752.7 SMD 2643400 -17.8839 -6.4909 -21.4043 0 -0 120.983 PRESSURE: 2643400 -11705.8 -180.663 -0.12769 -180.663 -12395.6 -99.1194 6.50638 -105.671 -13448.4 GPRESSURE: 2643400 464.597 -215.087 32.3957 -90.0197 135.276 -228.182 -109.676 -127.847 -1277.4 PRESSAVG: 2643400 570.72 -76.0224 56.202 -76.0224 630.291 35.7458 63.2399 27.9669 -1133.61 GPRESSAVG: 2643400 571.606 -75.8183 59.8009 -68.1173 632.522 41.4891 56.5218 20.7587 -1137.04 ENERGY: 2643400 6394.1237 12114.0537 4983.0833 231.1914 -113662.8429 1331.0737 2.9047 0.0000 35122.2064 -53484.2059 307.7189 -88606.4123 -53296.4900 308.0871 -12516.6018 -225.8420 455396.7700 22.4662 22.3616 SMD 2643500 -17.4696 -6.17955 -21.3341 0 -0 96.2697 PRESSURE: 2643500 -10902.2 -166.245 -194.555 -166.245 -11466.5 332.878 -190.04 327.314 -12794.8 GPRESSURE: 2643500 1218.26 -150.148 -89.2446 -24.6022 1016.09 278.838 -159.038 318.25 -623.436 PRESSAVG: 2643500 598.323 -51.6004 -62.386 -51.6004 534.806 75.3687 -57.7835 70.3656 -1204.39 GPRESSAVG: 2643500 605.446 -49.2617 -57.4355 -48.6503 537.096 58.6843 -57.8705 80.6337 -1195.41 ENERGY: 2643500 6332.9781 12244.4337 5003.4442 271.4191 -113707.5730 1344.7742 3.2068 0.0000 34954.6855 -53552.6314 306.2512 -88507.3169 -53366.5868 307.1172 -11721.1878 536.9703 454264.3372 -23.7525 -17.6227 SMD 2643600 -17.3936 -5.79188 -21.2372 0 -0 62.2697 PRESSURE: 2643600 -11044.5 -252.172 -97.3141 -252.172 -11836.5 636.303 -93.588 630.546 -12962.4 GPRESSURE: 2643600 1023.49 -296.903 8.02904 -182.113 756.041 272.607 -36.8099 327.665 -741.198 PRESSAVG: 2643600 589.398 -38.4286 81.1324 -38.4286 659.327 126.814 85.0186 121.122 -1207.8 GPRESSAVG: 2643600 587.82 -39.1803 64.0311 -37.0688 656.952 133.67 91.5726 109.873 -1205.36 ENERGY: 2643600 6365.7056 12093.3305 4970.8558 249.9575 -113727.7316 1203.6799 2.8296 0.0000 35262.2146 -53579.1580 308.9456 -88841.3726 -53388.8452 307.5617 -11947.7845 346.1100 452797.6567 13.6411 13.1358 SMD 2643700 -16.9529 -5.93555 -21.4299 0 -0 128.863 PRESSURE: 2643700 -12213.4 -183.514 -221.486 -183.514 -11825.3 47.5512 -221.392 36.285 -13783.3 GPRESSURE: 2643700 -86.7768 -82.2343 -219.193 -136.21 358.737 18.9584 -280.33 -292.52 -1527.76 PRESSAVG: 2643700 521.597 -88.5349 -39.4968 -88.5349 738.137 70.4374 -39.481 59.9377 -1260.1 GPRESSAVG: 2643700 528.802 -82.1534 -34.2601 -94.2767 729.645 74.2084 -36.7132 69.8924 -1266.88 ENERGY: 2643700 6348.8305 12243.3477 4968.5078 244.4415 -113310.8530 828.8696 2.1011 0.0000 35030.9558 -53643.7992 306.9194 -88674.7550 -53454.9630 307.6415 -12607.3594 -418.5996 455096.2969 -0.1208 -2.8124 SMD 2643800 -16.4788 -5.86902 -20.9497 0 0 -38.3241 PRESSURE: 2643800 -11649.8 100.624 -35.1231 100.624 -11383.7 99.163 -36.8196 95.8074 -13418.6 GPRESSURE: 2643800 495.268 169.842 -100.051 161.423 987.032 21.8231 -101.074 -162.18 -1164.4 PRESSAVG: 2643800 551.768 -17.7246 43.7523 -17.7246 682.817 -13.1239 42.1724 -20.2393 -1286.06 GPRESSAVG: 2643800 556.693 -25.6605 57.6826 -10.1083 685.604 -9.73646 30.3995 -24.762 -1283.58 ENERGY: 2643800 6404.5701 12252.5746 4932.0510 246.4030 -113722.7682 1353.4374 1.3730 0.0000 34959.7611 -53572.5980 306.2957 -88532.3590 -53388.9547 306.4871 -12150.7076 105.9678 454196.6589 -17.1597 -13.7602 SMD 2643900 -16.2349 -6.34744 -21.1998 0 -0 48.2275 PRESSURE: 2643900 -11562.4 -398.108 123.997 -398.108 -12065.5 48.4739 132.903 45.4846 -13623.1 GPRESSURE: 2643900 509.323 -130.205 122.669 -125.958 417.943 -14.4312 424.428 124.326 -1663.58 PRESSAVG: 2643900 612.263 -175.867 24.8225 -175.867 754.059 11.1437 28.699 8.03241 -1306.95 GPRESSAVG: 2643900 613.052 -169.175 15.7467 -174.588 752.259 16.5496 37.9422 -0.521036 -1313.92 ENERGY: 2643900 6384.1357 12249.5156 4981.7982 247.6601 -113511.8962 1204.4761 1.8194 0.0000 34934.2683 -53508.2229 306.0723 -88442.4911 -53330.1148 307.6319 -12417.0189 -245.4393 455062.2174 19.7916 17.1303 SMD 2644000 -16.9413 -6.61551 -21.4391 0 -0 131.004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2644000 -11780.4 -246.799 295.61 -246.799 -11919.8 38.9392 303.747 39.3063 -13389.6 GPRESSURE: 2644000 579.712 -172.867 -23.7875 -120.816 552.274 157.143 134.274 207.499 -1138.09 PRESSAVG: 2644000 691.345 -119.659 157.541 -119.659 607.707 -21.2152 165.256 -23.0765 -1278.62 GPRESSAVG: 2644000 680.553 -115.651 153.229 -128.271 611.779 -21.1266 161.556 -14.7343 -1274.07 TIMING: 2644000 CPU: 31761.2, 0.0230231/step Wall: 31761.2, 0.0230231/step, 29.5144 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2644000 6361.0955 12247.7630 5073.8006 243.9701 -113659.5642 1216.5598 2.2508 0.0000 34914.3389 -53599.7855 305.8977 -88514.1244 -53414.9328 307.6503 -12363.2675 -2.0357 455198.5326 6.8101 6.0871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2644000 WRITING COORDINATES TO DCD FILE AT STEP 2644000 WRITING COORDINATES TO RESTART FILE AT STEP 2644000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2644000 FINISHED WRITING RESTART VELOCITIES SMD 2644100 -17.213 -6.90207 -21.3755 0 -0 108.559 PRESSURE: 2644100 -11563 -304.524 -228.395 -304.524 -11783.7 -205.859 -230.4 -206.414 -13557.2 GPRESSURE: 2644100 766.591 -178.777 -110.699 -209.703 308.188 -115.963 -227.994 -55.8484 -1455.44 PRESSAVG: 2644100 703.238 33.7399 32.2729 33.7399 632.353 8.82281 33.2155 7.68981 -1310.16 GPRESSAVG: 2644100 705.91 27.1508 30.6912 28.5583 624.552 -0.0955919 38.6396 2.35281 -1302.49 ENERGY: 2644100 6401.1834 12413.1439 4976.0641 259.6058 -113536.4098 1084.3057 3.2739 0.0000 34747.4111 -53651.4217 304.4352 -88398.8329 -53471.8353 307.1429 -12301.2833 -126.8881 455456.5358 8.4781 9.3244 SMD 2644200 -17.4406 -6.77445 -21.2315 0 -0 58.1828 PRESSURE: 2644200 -11707.7 -118.96 157.023 -118.96 -11610.7 -252.833 155.398 -266.475 -13837.4 GPRESSURE: 2644200 747.318 50.902 227.431 74.2884 609.431 -92.5521 167.522 1.46525 -1386.83 PRESSAVG: 2644200 671.001 7.19519 106.973 7.19519 622.715 -6.27099 102.99 -14.6222 -1356.58 GPRESSAVG: 2644200 678.609 13.0694 104.462 13.7353 626.399 -11.1867 91.4197 -4.84827 -1364.88 ENERGY: 2644200 6290.3414 12193.5657 4957.6236 235.5453 -113863.6931 1316.0289 2.6654 0.0000 35211.8445 -53656.0784 308.5043 -88867.9228 -53461.0746 307.3350 -12385.2935 -10.0262 454886.6717 -20.9557 -19.9583 SMD 2644300 -17.0766 -6.19878 -21.5425 0 -0 165.885 PRESSURE: 2644300 -11775.6 32.4476 25.3472 32.4476 -11858 -3.98162 20.5382 -11.2557 -14268.9 GPRESSURE: 2644300 709.416 -116.633 114.748 143.015 421.694 93.432 -14.0211 -78.0398 -1717.9 PRESSAVG: 2644300 743.019 86.8249 183.516 86.8249 608.992 -127.464 181.306 -139.258 -1311.12 GPRESSAVG: 2644300 735.626 74.2564 189.224 92.0708 615.447 -120.238 194.121 -143.465 -1305.07 ENERGY: 2644300 6392.2833 12168.6464 5002.1175 258.1058 -113848.3471 1350.4624 1.0197 0.0000 35096.5392 -53579.1729 307.4940 -88675.7121 -53390.0311 308.1277 -12634.1872 -195.5971 455496.4004 13.6287 15.3337 SMD 2644400 -16.4773 -5.63357 -21.1521 0 -0 29.9251 PRESSURE: 2644400 -11640 -70.3758 242.6 -70.3758 -11884.8 -2.27181 234.838 -16.7128 -13700.1 GPRESSURE: 2644400 531.034 -122.61 173.098 -48.4234 250.297 -29.1617 -59.4338 -134.422 -1382.18 PRESSAVG: 2644400 683.171 98.1571 69.8256 98.1571 579.309 -24.8571 63.0119 -36.8582 -1264.25 GPRESSAVG: 2644400 680.45 110.667 75.7725 79.7999 579.546 -26.4939 50.695 -48.1396 -1267.68 ENERGY: 2644400 6392.2412 12308.2985 5017.3411 240.9648 -113868.0868 1198.7409 1.6411 0.0000 35054.6537 -53654.2056 307.1271 -88708.8593 -53474.2816 307.6463 -12408.3081 -200.2824 454636.3053 -0.5910 -2.5606 SMD 2644500 -16.3042 -6.06875 -20.9772 0 0 -31.1866 PRESSURE: 2644500 -11448.5 193.9 170.887 193.9 -11006.3 -145.924 169.504 -174.031 -13315.1 GPRESSURE: 2644500 1006.57 160.705 67.5025 66.3154 710.572 -228.683 178.237 -195.782 -1074.26 PRESSAVG: 2644500 673.802 78.1836 197.753 78.1836 675.474 73.9218 192.238 53.2744 -1381.14 GPRESSAVG: 2644500 673.076 74.6323 199.821 88.2882 667.84 71.8849 180.37 60.5662 -1374.95 ENERGY: 2644500 6388.0897 12205.9532 5006.1147 228.5506 -114099.1013 1465.1655 3.1087 0.0000 35104.2375 -53697.8814 307.5615 -88802.1189 -53509.9455 307.2880 -11923.3075 214.2944 454917.4152 -10.6215 -11.3438 SMD 2644600 -16.6126 -6.5555 -20.9636 0 0 -36.2528 PRESSURE: 2644600 -11548.6 -12.611 199.768 -12.611 -11561.3 2.06465 201.178 -10.8888 -13171.8 GPRESSURE: 2644600 692.062 -36.58 54.3799 -54.8433 422.917 -161.887 90.8606 53.8309 -1118.9 PRESSAVG: 2644600 611.016 20.2674 178.629 20.2674 606.609 4.69925 178.681 -14.5373 -1245.38 GPRESSAVG: 2644600 617.318 17.4665 177.627 22.834 607.056 8.31271 196.692 -7.46405 -1244.58 ENERGY: 2644600 6317.7779 12238.9884 4992.2929 248.3064 -113980.3110 1442.5877 1.4867 0.0000 35110.6950 -53628.1759 307.6181 -88738.8709 -53441.4977 307.7785 -12093.8680 -1.3063 455216.1159 -9.2528 -6.7343 SMD 2644700 -16.6043 -6.29931 -21.2788 0 -0 72.8662 PRESSURE: 2644700 -10932.2 -282.176 411.615 -282.176 -10721.1 149.393 405.032 140.634 -13376.2 GPRESSURE: 2644700 1233.04 -45.2278 212.964 -165.402 1137.61 -136.021 27.221 -209.048 -1015.37 PRESSAVG: 2644700 545.574 -6.31061 202.95 -6.31061 640.707 34.4847 200.846 22.0439 -1199.17 GPRESSAVG: 2644700 543.848 -6.40495 194.784 -8.94308 646.849 33.2117 194.364 10.4911 -1195.73 ENERGY: 2644700 6403.3896 12251.5839 4979.4381 237.3787 -113795.2003 1389.6100 1.0001 0.0000 35067.2002 -53465.5998 307.2370 -88532.8000 -53283.5914 307.8441 -11676.5238 451.7623 454275.5327 -4.2970 -1.6771 SMD 2644800 -16.7493 -6.37603 -21.1938 0 -0 43.007 PRESSURE: 2644800 -11819.2 -256.432 -27.1614 -256.432 -11949.5 -198.956 -32.8283 -210.57 -14016.3 GPRESSURE: 2644800 304.042 -142.192 54.6609 -63.6553 409.47 -201.977 119.916 -49.9307 -1862.52 PRESSAVG: 2644800 562.878 12.0208 221.134 12.0208 692.988 -10.8259 214.153 -21.7206 -1193.82 GPRESSAVG: 2644800 553.653 11.7814 221.695 9.47332 698.958 -14.8274 218.946 -17.0232 -1200.83 ENERGY: 2644800 6439.8403 12283.8785 4988.0059 246.3884 -113344.7305 992.0392 1.2981 0.0000 34890.7367 -53502.5434 305.6909 -88393.2801 -53319.5567 307.4542 -12594.9754 -383.0025 455989.2547 20.6821 17.2615 SMD 2644900 -16.8575 -6.53134 -21.0046 0 0 -23.0613 PRESSURE: 2644900 -12126.2 -218.523 387.377 -218.523 -12381.8 -164.499 377.85 -178.665 -13818 GPRESSURE: 2644900 191.129 -60.8913 233.133 -24.1315 375.433 6.94333 204.049 -190.615 -1524.94 PRESSAVG: 2644900 525.978 -11.6226 189.435 -11.6226 818.329 -47.5427 181.992 -60.1941 -1351.24 GPRESSAVG: 2644900 540.796 -8.75936 186.092 -6.8367 811.879 -48.3702 178.956 -59.791 -1347.66 ENERGY: 2644900 6350.4221 12223.1474 5006.5399 255.4764 -113728.3960 1261.4367 1.5584 0.0000 35108.9488 -53520.8663 307.6028 -88629.8152 -53324.4889 308.0909 -12775.3423 -319.4602 455767.7678 -2.3105 1.6731 SMD 2645000 -16.7474 -6.12873 -21.0856 0 -0 4.72466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2645000 -11335.1 257.026 429.198 257.026 -11720.4 69.0296 426.256 55.4959 -12750.6 GPRESSURE: 2645000 1071.32 209.359 188.863 196.931 1011.18 44.7569 187.962 -168.535 -832.262 PRESSAVG: 2645000 591.97 -97.4375 81.5087 -97.4375 661.242 157.65 73.6446 144.95 -1217.8 GPRESSAVG: 2645000 589.95 -101.416 89.9081 -99.8605 647.756 163.056 73.6454 134.992 -1221.9 TIMING: 2645000 CPU: 31784.1, 0.0228916/step Wall: 31784.1, 0.0228916/step, 29.3394 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2645000 6341.3933 12259.4727 5021.8968 248.1143 -113666.6479 1322.1331 1.4819 0.0000 34920.0106 -53552.1452 305.9474 -88472.1558 -53369.5271 307.9623 -11935.3570 416.7482 454024.5828 11.8040 5.2681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2645000 WRITING COORDINATES TO DCD FILE AT STEP 2645000 WRITING COORDINATES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART VELOCITIES SMD 2645100 -16.6862 -5.47222 -21.2767 0 -0 70.7591 PRESSURE: 2645100 -11778.4 177.673 25.737 177.673 -12046.8 124.608 25.4895 123.444 -13528.3 GPRESSURE: 2645100 645.744 74.2643 134.775 166.514 476.429 185.932 -16.5138 217.455 -1405.21 PRESSAVG: 2645100 668.124 145.571 59.2535 145.571 528.626 130.238 57.5021 120.198 -1260.96 GPRESSAVG: 2645100 651.493 139.549 61.4971 140.382 539.365 131.296 54.9476 126.693 -1260.29 ENERGY: 2645100 6445.8067 12302.2648 5036.3946 256.5762 -113958.1081 1334.9384 1.0672 0.0000 35107.3678 -53473.6924 307.5889 -88581.0602 -53293.7235 308.1751 -12451.1931 -94.3467 454233.7804 -21.4019 -23.1450 SMD 2645200 -16.6646 -5.17517 -21.2035 0 -0 44.9935 PRESSURE: 2645200 -11699 -1.27196 145.84 -1.27196 -10994.7 353.814 143.188 354.846 -13647.2 GPRESSURE: 2645200 703.789 57.9839 102.573 136.549 1189.48 320.971 154.029 327.186 -1353.66 PRESSAVG: 2645200 716.336 129.2 91.1974 129.2 613.3 112.955 92.0414 114.621 -1341.66 GPRESSAVG: 2645200 721.286 136.178 93.9212 128.68 611.324 108.758 107.527 114.787 -1345.32 ENERGY: 2645200 6422.0939 12138.6040 5020.4876 228.1730 -114095.1923 1430.3987 1.0875 0.0000 35239.9617 -53614.3859 308.7506 -88854.3476 -53427.5885 308.1239 -12113.6304 179.8705 453239.1931 -4.0076 -4.2374 SMD 2645300 -17.2056 -5.23696 -21.242 0 -0 58.0061 PRESSURE: 2645300 -11545.8 182.098 396.833 182.098 -11171.6 69.7866 388.831 79.2793 -13202.8 GPRESSURE: 2645300 614.806 -181.591 97.5902 14.5016 764.753 -36.1879 259.339 24.1852 -1240.57 PRESSAVG: 2645300 618.58 -3.47712 80.1757 -3.47712 680.372 254.476 75.5217 259.917 -1294.16 GPRESSAVG: 2645300 632.655 1.89045 81.3543 7.32464 675.354 253.278 55.5799 264.963 -1293.93 ENERGY: 2645300 6266.7982 12271.6838 5011.4167 225.7883 -113533.8778 1186.9798 1.8343 0.0000 34926.9538 -53642.4229 306.0082 -88569.3767 -53454.3769 307.1927 -11973.4223 46.3287 453806.7655 1.5983 4.6913 SMD 2645400 -17.1536 -5.75875 -21.263 0 -0 64.9753 PRESSURE: 2645400 -11360.5 -65.9739 -16.1458 -65.9739 -11657.5 316.983 -16.902 324.495 -12895.9 GPRESSURE: 2645400 622.745 -246.153 188.447 72.0029 740.384 169.183 82.2765 162.376 -605.764 PRESSAVG: 2645400 569.833 9.66661 75.619 9.66661 592.419 61.0866 70.1432 70.875 -1212.39 GPRESSAVG: 2645400 563.168 11.3744 71.7725 11.4749 607.201 59.9496 81.854 70.0543 -1213.1 ENERGY: 2645400 6346.8166 12145.7321 5070.9115 247.0052 -113855.8170 1330.1505 2.6778 0.0000 35064.6359 -53647.8873 307.2145 -88712.5232 -53456.5874 306.8001 -11971.2936 252.4548 452796.3867 -16.7114 -14.2423 SMD 2645500 -17.1792 -6.27492 -20.7788 0 0 -103.608 PRESSURE: 2645500 -11705.9 -120.313 -34.361 -120.313 -12367.3 62.3861 -27.2029 64.9811 -13072.5 GPRESSURE: 2645500 374.976 124.465 31.5883 68.0365 1.85713 -215.977 -20.3514 135.339 -1272.43 PRESSAVG: 2645500 647.239 -27.0291 109.288 -27.0291 539.969 72.7937 113.851 80.0648 -1218.53 GPRESSAVG: 2645500 643.414 -30.7652 104.976 -30.6047 542.339 70.4684 106.118 79.3015 -1216.73 ENERGY: 2645500 6295.2806 12319.7093 5035.2518 250.2654 -113605.3266 1166.5971 1.8678 0.0000 34848.7727 -53687.5819 305.3233 -88536.3546 -53501.8930 306.7872 -12381.9234 -298.5335 454185.3280 -10.4420 -10.3247 SMD 2645600 -16.8815 -6.76216 -21.1496 0 -0 24.8766 PRESSURE: 2645600 -11988.4 -28.637 185.257 -28.637 -11902.1 130.68 174.758 121.847 -13581.7 GPRESSURE: 2645600 620.414 123.057 120.687 -33.9611 553.692 -147.541 -78.4246 -114.124 -1280.12 PRESSAVG: 2645600 609.838 2.0863 71.0552 2.0863 573.348 -115.405 68.5064 -120.538 -1103.03 GPRESSAVG: 2645600 626.893 -2.24791 60.5776 5.2818 567.445 -112.266 71.2511 -122.297 -1101.77 ENERGY: 2645600 6374.9361 12245.8057 4963.7031 226.9868 -113745.5237 1216.2596 2.0765 0.0000 35033.8980 -53681.8579 306.9452 -88715.7559 -53495.3484 307.2326 -12490.7327 -35.3363 453647.7122 26.7198 30.8552 SMD 2645700 -17.1817 -6.55142 -21.5494 0 -0 163.412 PRESSURE: 2645700 -11961.9 172.624 371.979 172.624 -11069.3 288.241 360.99 284.216 -13353.2 GPRESSURE: 2645700 982.68 125.326 26.9996 6.71239 1248.39 135.041 116.292 158.55 -839.163 PRESSAVG: 2645700 701.841 31.3067 118.383 31.3067 650.545 -47.2773 107.896 -51.7082 -1336.4 GPRESSAVG: 2645700 695.596 22.092 135.587 16.4309 649.932 -44.919 109.76 -42.9101 -1330.57 ENERGY: 2645700 6222.9075 12343.9524 4983.0536 242.0190 -113979.5029 1377.7432 1.8114 0.0000 35188.8782 -53619.1376 308.3031 -88808.0158 -53433.2863 307.3164 -12128.1306 463.9697 452083.1552 5.3302 4.9852 SMD 2645800 -17.7511 -6.37875 -21.5935 0 -0 178.392 PRESSURE: 2645800 -12388.1 192.198 452.182 192.198 -12312.5 248.509 446.552 256.176 -14392 GPRESSURE: 2645800 139.718 -14.6122 227.518 239.527 21.366 -59.3292 34.0878 59.8503 -1965.24 PRESSAVG: 2645800 632.413 28.1023 184.336 28.1023 623.675 87.2802 177.798 91.1027 -1246.08 GPRESSAVG: 2645800 622.694 45.6444 170.143 40.4461 619.85 92.2393 175.998 85.0851 -1244.83 ENERGY: 2645800 6369.0065 12185.2714 5060.1797 241.7269 -113535.9924 921.7585 1.0059 0.0000 35147.1300 -53609.9134 307.9373 -88757.0434 -53425.7645 307.9302 -13030.8777 -601.3852 454435.8060 3.3356 -0.7627 SMD 2645900 -17.8334 -5.98917 -21.5123 0 -0 149.814 PRESSURE: 2645900 -11848.2 206.377 91.1153 206.377 -11638.6 552.15 85.3197 563.165 -13288.3 GPRESSURE: 2645900 627.483 117.575 -80.6417 28.3778 693.51 229.197 -94.1958 456.908 -897.027 PRESSAVG: 2645900 590.851 107.142 149.704 107.142 599.254 -42.2379 144.664 -30.8987 -1196.01 GPRESSAVG: 2645900 582.908 98.9058 162.038 104.475 595.267 -48.4609 136.762 -27.5544 -1195.86 ENERGY: 2645900 6341.3815 12327.5579 5054.3520 237.0404 -113875.2986 1244.8407 0.6973 0.0000 35114.5766 -53554.8522 307.6521 -88669.4288 -53370.6044 308.0582 -12258.3431 141.3223 454618.6840 -1.9692 -5.8944 SMD 2646000 -17.0279 -5.66717 -20.9931 0 0 -30.8907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2646000 -11604.4 -158.972 118.189 -158.972 -11590.9 -12.6329 116.942 -8.03268 -13602 GPRESSURE: 2646000 730.9 9.48162 -128.519 37.1569 649.075 -191.976 -48.7156 85.291 -1059.78 PRESSAVG: 2646000 583.919 53.1912 69.9632 53.1912 532.221 151.48 62.5389 158.896 -1072.27 GPRESSAVG: 2646000 587.234 50.855 70.0854 48.462 542.898 152.626 75.5567 155.743 -1081.79 TIMING: 2646000 CPU: 31806.9, 0.0228434/step Wall: 31806.9, 0.0228434/step, 29.2713 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2646000 6365.0649 12314.9223 5073.3933 262.4703 -113606.3069 1036.7434 1.8939 0.0000 35004.6698 -53547.1489 306.6891 -88551.8187 -53365.4297 307.7220 -12265.7480 106.7307 455275.5627 14.6222 16.1130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2646000 WRITING COORDINATES TO DCD FILE AT STEP 2646000 WRITING COORDINATES TO RESTART FILE AT STEP 2646000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2646000 FINISHED WRITING RESTART VELOCITIES SMD 2646100 -16.4204 -5.50863 -20.9896 0 0 -32.4313 PRESSURE: 2646100 -12101.4 -19.2355 25.2587 -19.2355 -12082.8 207.914 16.8385 202.073 -13795.3 GPRESSURE: 2646100 -4.85097 27.6285 11.6043 -40.1951 302.14 141.136 -26.4309 360.892 -1462.69 PRESSAVG: 2646100 560.613 26.5269 -11.5409 26.5269 622.127 30.5727 -15.695 30.9881 -1141.83 GPRESSAVG: 2646100 559.001 37.7536 -10.7248 28.6798 606.856 35.2129 -24.8143 37.2484 -1138.32 ENERGY: 2646100 6485.7836 12203.1217 5039.3343 258.0072 -113564.3933 1104.7595 2.1461 0.0000 34977.0901 -53494.1508 306.4475 -88471.2409 -53310.8932 307.7838 -12659.8384 -388.4673 454966.8552 13.6376 9.1781 SMD 2646200 -17.1502 -5.46918 -21.3473 0 -0 91.4833 PRESSURE: 2646200 -11546.6 -91.1697 355.932 -91.1697 -11709.8 -344.989 356.202 -344.773 -13727.7 GPRESSURE: 2646200 481.557 91.4295 296.246 42.4014 534.887 -108.941 333.494 -213.394 -1292.99 PRESSAVG: 2646200 670.885 8.03257 76.6735 8.03257 514.438 85.342 72.0721 82.7858 -1122.72 GPRESSAVG: 2646200 674.495 5.43028 74.8252 2.10619 520.495 87.3054 77.495 80.355 -1128.08 ENERGY: 2646200 6399.8368 12185.0751 5075.4163 234.4561 -113350.6229 999.3181 1.5766 0.0000 34999.3826 -53455.5613 306.6428 -88454.9439 -53270.9355 307.5495 -12328.0361 -92.1820 453997.3366 20.8678 22.3031 SMD 2646300 -17.675 -5.93543 -21.3021 0 -0 75.4081 PRESSURE: 2646300 -11183.7 -86.3992 198.551 -86.3992 -11406.9 -130.568 195.32 -135.9 -13227.3 GPRESSURE: 2646300 858.338 -180.68 -21.5259 -245.165 615.003 -33.6082 271.096 -4.99522 -1019.71 PRESSAVG: 2646300 517.903 97.7206 162.076 97.7206 650.495 -18.7924 160.983 -19.9721 -1157.9 GPRESSAVG: 2646300 521.835 93.1506 153.741 101.697 649.385 -20.595 161.593 -18.6978 -1147.55 ENERGY: 2646300 6454.9886 12110.4343 5040.5770 231.0371 -113827.3377 1337.4779 2.8520 0.0000 35209.5153 -53440.4556 308.4839 -88649.9709 -53262.0590 308.3372 -11939.2791 151.2118 453980.8734 3.4998 7.8913 SMD 2646400 -17.8201 -6.94276 -21.418 0 -0 115.324 PRESSURE: 2646400 -11446.7 45.5773 286.914 45.5773 -11161.4 -45.7234 276.467 -55.3404 -13064.9 GPRESSURE: 2646400 661.452 16.803 418.705 67.205 672.285 -251.974 401.337 12.9508 -972.357 PRESSAVG: 2646400 550.2 39.9549 160.568 39.9549 543.728 64.69 156.445 57.5777 -1100.95 GPRESSAVG: 2646400 550.013 43.5231 160.73 40.5564 547.521 59.1729 158.252 55.4305 -1108.12 ENERGY: 2646400 6356.5401 12419.6065 5058.3083 239.0051 -113801.1733 1275.2524 1.7799 0.0000 35086.2201 -53364.4608 307.4036 -88450.6809 -53181.9651 308.2346 -11890.9763 120.4600 454542.8170 -2.3407 -3.5290 SMD 2646500 -17.6492 -6.89438 -21.5029 0 -0 144.477 PRESSURE: 2646500 -11244.4 197.784 120.21 197.784 -11211.8 126.155 99.9832 121.296 -12862.9 GPRESSURE: 2646500 918.081 236.677 64.207 -23.0168 959.849 254.157 220.725 133.774 -617.747 PRESSAVG: 2646500 461.071 37.7681 52.0629 37.7681 601.249 63.6468 34.0652 53.5717 -1009.52 GPRESSAVG: 2646500 455.8 35.7532 57.0444 35.2914 608.108 62.6918 36.1223 58.2476 -1011.03 ENERGY: 2646500 6411.7825 12281.0987 5023.7771 261.6735 -113852.5448 1431.9605 2.3651 0.0000 35069.2343 -53370.6531 307.2548 -88439.8874 -53184.0527 308.9222 -11773.0393 420.0609 454815.2881 17.6000 17.6271 SMD 2646600 -17.473 -6.52015 -21.1714 0 -0 28.957 PRESSURE: 2646600 -12154.1 152.063 240.881 152.063 -11582.8 -208.282 220.896 -220.999 -13122.3 GPRESSURE: 2646600 263.677 76.8241 273.226 46.0402 566.889 -11.2853 229.596 -122.535 -1129.11 PRESSAVG: 2646600 537.866 96.3357 161.817 96.3357 531.088 12.4618 141.894 2.39743 -1066.81 GPRESSAVG: 2646600 546.835 95.9897 161.029 97.4881 534.287 18.3068 138.215 -3.98546 -1067.48 ENERGY: 2646600 6318.4214 12357.6752 5044.2813 242.1591 -113787.0389 1267.3083 2.5433 0.0000 35175.6414 -53379.0089 308.1871 -88554.6503 -53185.7758 308.4720 -12286.3958 -99.5160 455796.4265 0.7144 4.5464 SMD 2646700 -17.1122 -6.7969 -20.8598 0 0 -79.6264 PRESSURE: 2646700 -11758.7 56.8064 232.245 56.8064 -12169.2 -12.957 204.605 -24.9893 -13065 GPRESSURE: 2646700 931.851 -291.53 202.412 -202.054 545.529 -157.287 176.231 101.841 -1013.03 PRESSAVG: 2646700 513.267 64.6684 83.772 64.6684 529.25 -51.837 58.7609 -62.4072 -1060.73 GPRESSAVG: 2646700 517.502 66.9436 83.6345 64.7261 522.708 -50.4425 60.0275 -59.6982 -1069.09 ENERGY: 2646700 6338.3382 12210.4340 5036.6809 259.3988 -113648.3158 1255.5370 3.7986 0.0000 35093.8594 -53450.2690 307.4706 -88544.1284 -53261.1851 307.4060 -12330.9603 154.7831 454994.6556 -6.0716 -9.6273 SMD 2646800 -16.6873 -6.4931 -20.7929 0 0 -103.21 PRESSURE: 2646800 -11880.8 289.19 227.414 289.19 -11938.9 41.1934 205.608 33.7546 -13529.9 GPRESSURE: 2646800 740.338 -10.8956 196.629 52.0186 747.55 -51.5687 241.157 121.216 -1155.78 PRESSAVG: 2646800 582.976 15.8844 112.145 15.8844 559.993 65.4654 86.6478 55.6212 -1062.21 GPRESSAVG: 2646800 578.046 9.32839 121.593 13.236 548.737 58.4708 71.9614 60.8444 -1049.74 ENERGY: 2646800 6443.3753 12211.9529 5032.3849 246.3998 -113626.8400 1240.9052 2.6353 0.0000 34896.4959 -53552.6906 305.7414 -88449.1866 -53365.8260 307.3862 -12449.8677 110.7013 455387.9262 26.9183 25.6814 SMD 2646900 -16.2047 -5.99171 -21.2791 0 -0 65.3348 PRESSURE: 2646900 -11733.2 445.152 219.583 445.152 -11968.4 -167.413 201.098 -176.885 -13424.3 GPRESSURE: 2646900 558.382 51.7735 192.321 202.879 451.447 -128.953 239.241 -28.715 -1374.92 PRESSAVG: 2646900 439.689 96.3673 -52.2318 96.3673 611.551 20.2598 -71.1089 11.684 -1097.3 GPRESSAVG: 2646900 434.14 106.202 -64.4339 90.7829 619.954 19.0697 -53.2753 9.70967 -1096.13 ENERGY: 2646900 6388.6006 12161.6390 5018.1841 242.7228 -113642.5466 1327.7166 2.1984 0.0000 35061.6655 -53439.8195 307.1885 -88501.4850 -53255.6232 307.1514 -12375.2824 -121.6961 455470.5958 -15.3544 -14.0124 SMD 2647000 -15.6757 -5.41975 -21.756 0 -0 230.68 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2647000 -11612.2 297.146 116.473 297.146 -11728.7 264.836 92.612 255.377 -13550.2 GPRESSURE: 2647000 585.268 151.213 67.771 292.465 566.862 86.8437 25.8588 187.593 -1493.64 PRESSAVG: 2647000 532.119 223.361 9.54076 223.361 511.224 81.3606 -11.9123 70.2876 -964.909 GPRESSAVG: 2647000 531.59 212.817 7.19399 238.344 498.451 87.1419 -16.7554 59.8909 -965.196 TIMING: 2647000 CPU: 31829.8, 0.0229056/step Wall: 31829.8, 0.0229056/step, 29.3446 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2647000 6473.7123 12198.3922 5033.9328 232.5787 -113951.7578 1361.1982 2.0167 0.0000 35282.9780 -53366.9489 309.1275 -88649.9269 -53183.6174 307.7985 -12297.0272 -113.8366 455395.5769 26.1448 21.6151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2647000 WRITING COORDINATES TO DCD FILE AT STEP 2647000 WRITING COORDINATES TO RESTART FILE AT STEP 2647000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2647000 FINISHED WRITING RESTART VELOCITIES SMD 2647100 -15.6365 -5.40238 -21.8663 0 -0 268.627 PRESSURE: 2647100 -11795.6 12.8256 412.81 12.8256 -11539 157.666 396.948 147.557 -13128.8 GPRESSURE: 2647100 510.091 -107.379 163.329 80.4065 880.572 200.413 214.722 155.491 -1031.99 PRESSAVG: 2647100 423.852 31.1918 7.42131 31.1918 598.375 71.0159 -11.2519 59.4319 -1075.47 GPRESSAVG: 2647100 429.597 35.1959 11.1548 31.751 602.592 61.3969 -12.4356 67.8263 -1078.6 ENERGY: 2647100 6494.6565 12237.4163 5072.0290 235.9783 -113813.0774 1439.9584 1.5738 0.0000 34976.3212 -53355.1438 306.4408 -88331.4650 -53179.0412 307.9529 -12154.4652 119.5563 455298.6430 -17.7461 -15.4697 SMD 2647200 -15.6265 -5.42576 -21.7157 0 -0 215.968 PRESSURE: 2647200 -11090.3 126.935 163.787 126.935 -11463.3 136.891 150.199 124.208 -12955.8 GPRESSURE: 2647200 1000.23 63.0744 23.7763 89.2807 780.803 56.759 160.366 -126.905 -765.567 PRESSAVG: 2647200 465.601 73.6315 55.1922 73.6315 474.242 48.5387 41.547 37.2965 -1041.8 GPRESSAVG: 2647200 463.487 84.1993 56.8664 70.8593 483.063 47.5594 48.1741 32.1954 -1039.42 ENERGY: 2647200 6387.8617 12229.6835 4997.3815 251.2968 -113941.3923 1549.9228 1.5033 0.0000 35123.9868 -53399.7560 307.7345 -88523.7428 -53215.3618 308.0431 -11836.4619 338.4886 456202.5758 -33.9847 -30.9568 LDB: ============= START OF LOAD BALANCING ============== 31842 LDB: ============== END OF LOAD BALANCING =============== 31842 SMD 2647300 -15.3939 -5.41534 -21.5637 0 -0 162.825 PRESSURE: 2647300 -11729.5 230.58 -29.2449 230.58 -11474.2 -23.5609 -46.022 -46.7881 -13137.8 GPRESSURE: 2647300 585.878 224.696 -181.198 179.184 766.247 -43.9378 38.2384 -94.8841 -1160.72 PRESSAVG: 2647300 583.432 -17.3001 44.1376 -17.3001 529.966 -37.3297 28.1192 -55.8104 -1138.12 GPRESSAVG: 2647300 584.61 -28.3479 49.2704 -19.6936 523.339 -37.5621 20.7764 -48.2271 -1136.3 ENERGY: 2647300 6374.1515 12166.2434 5014.9151 242.8747 -113597.6070 1245.1642 2.4779 0.0000 35424.1036 -53127.6767 310.3640 -88551.7803 -52934.5744 308.5682 -12113.8508 63.8003 456452.1088 -8.2411 -9.4488 LDB: ============= START OF LOAD BALANCING ============== 31844.3 LDB: TIME 31844.3 LOAD: AVG 1.51323 MAX 1.55283 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23079 LDB: TIME 31844.3 LOAD: AVG 1.51323 MAX 1.55283 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23079 LDB: ============== END OF LOAD BALANCING =============== 31844.3 SMD 2647400 -15.5539 -5.44725 -21.3846 0 -0 100.272 PRESSURE: 2647400 -11891.1 158.396 45.1544 158.396 -11847.8 150.025 39.4266 127.063 -13075 GPRESSURE: 2647400 407.976 319.066 -1.10057 71.7765 462.207 28.8467 124.147 -68.084 -1039.67 PRESSAVG: 2647400 671.079 20.6059 -3.51056 20.6059 390.667 0.541143 -15.3265 -20.8622 -1046.59 GPRESSAVG: 2647400 674.326 22.0097 -7.3713 21.0839 396.65 8.41468 -9.40848 -19.6406 -1047.58 ENERGY: 2647400 6381.8219 12361.3888 5065.7967 238.1783 -113470.6826 1338.3572 2.2754 0.0000 35037.2107 -53045.6534 306.9742 -88082.8641 -52861.6010 309.1019 -12271.2908 -56.4948 456014.5017 5.0533 7.7982 SMD 2647500 -15.4946 -5.33571 -20.8966 0 0 -69.6114 PRESSURE: 2647500 -11453.7 -209.218 9.6293 -209.218 -11408.2 304.91 16.7054 292.157 -12703.2 GPRESSURE: 2647500 730.55 -120.736 -184.57 -227.331 705.691 237.391 65.7294 46.9578 -485.953 PRESSAVG: 2647500 620.304 -61.7454 -67.9136 -61.7454 585.145 33.9616 -69.9792 17.1819 -1149.17 GPRESSAVG: 2647500 613.234 -67.0716 -72.6272 -65.6385 586.76 27.2886 -64.125 15.8209 -1151.88 ENERGY: 2647500 6359.9243 12286.5318 5009.3563 250.3881 -113660.4503 1271.8762 3.6303 0.0000 35496.7237 -52982.0195 311.0002 -88478.7432 -52796.9592 310.1741 -11855.0298 316.7627 455093.9699 18.7616 16.0377 SMD 2647600 -15.4726 -5.30889 -21.2824 0 -0 64.0759 PRESSURE: 2647600 -12277.1 118.738 -260.227 118.738 -12122.3 32.2556 -257.544 28.8877 -13193.9 GPRESSURE: 2647600 157.75 131.603 -420.964 10.436 217.62 -24.2531 -249.976 60.8558 -1112.86 PRESSAVG: 2647600 629.76 -46.101 -89.6412 -46.101 543.169 96.5956 -86.8223 83.6623 -1152.82 GPRESSAVG: 2647600 624.609 -41.2609 -80.1522 -45.8087 534.469 106.182 -93.2554 79.668 -1147.08 ENERGY: 2647600 6476.6873 12254.6620 5022.8000 234.2294 -113264.4759 956.2543 3.1157 0.0000 35322.9980 -52993.7294 309.4781 -88316.7273 -52807.0005 309.9919 -12531.1009 -245.8303 456070.4670 6.7016 3.9991 SMD 2647700 -15.4264 -5.17344 -21.5029 0 -0 140.305 PRESSURE: 2647700 -11710 -67.8011 -65.5538 -67.8011 -11844.4 -259.303 -64.0138 -259.448 -13420.8 GPRESSURE: 2647700 419.721 2.87299 -184.494 -157.102 303.4 -150.978 -177.938 -169.816 -1703.23 PRESSAVG: 2647700 567.109 7.35668 42.1537 7.35668 549.87 -61.9992 43.2812 -63.2709 -1225.13 GPRESSAVG: 2647700 569.798 13.2685 33.378 6.11325 556.41 -67.9907 46.0964 -61.5768 -1226.88 ENERGY: 2647700 6441.7648 12263.7958 5051.4162 261.9215 -113341.3683 1062.3591 3.2691 0.0000 35295.3997 -52961.4420 309.2363 -88256.8417 -52779.4444 309.2395 -12325.0855 -326.7035 456480.8691 -36.0515 -33.5558 SMD 2647800 -15.925 -4.99865 -21.604 0 -0 175.091 PRESSURE: 2647800 -11567.3 568.699 -523.528 568.699 -11710.6 -43.6455 -527.884 -65.5904 -13557.4 GPRESSURE: 2647800 307.542 59.7754 -326.808 386.145 364.556 -106.993 -366.595 -41.6239 -1752.69 PRESSAVG: 2647800 659.421 25.2495 -49.075 25.2495 548.555 -33.6412 -51.5698 -44.5633 -1222.95 GPRESSAVG: 2647800 662.308 20.9201 -41.6354 25.6336 550.026 -37.141 -52.3139 -44.4842 -1225.34 ENERGY: 2647800 6416.8323 12283.5735 5031.7832 237.5243 -113182.5822 1054.3791 2.6782 0.0000 35228.1933 -52927.6183 308.6475 -88155.8116 -52742.7845 309.4464 -12278.4362 -360.1974 456512.0792 -4.9915 -4.3352 SMD 2647900 -15.8054 -5.19637 -21.3533 0 -0 87.6513 PRESSURE: 2647900 -10989.3 465.273 -41.415 465.273 -11452.1 238.001 -46.1468 223.4 -12933 GPRESSURE: 2647900 1121.13 105.178 -22.6508 59.6025 957.459 -29.4189 94.3545 64.968 -828.302 PRESSAVG: 2647900 563.307 54.7939 -47.2527 54.7939 646.072 -104.774 -53.476 -125.17 -1239.21 GPRESSAVG: 2647900 565.529 52.9734 -49.578 45.2978 653.015 -96.789 -53.8301 -129.279 -1243.6 ENERGY: 2647900 6342.7555 12319.1821 5041.9185 245.7379 -113573.7152 1353.1260 2.1007 0.0000 35280.1631 -52988.7315 309.1028 -88268.8945 -52797.5333 309.6803 -11791.4298 416.7609 456088.9932 -9.9422 -8.3516 SMD 2648000 -16.0796 -4.86289 -20.8853 0 0 -75.2946 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2648000 -11845.3 -63.5339 -122.964 -63.5339 -11908.9 343.109 -126.24 327.503 -13658.8 GPRESSURE: 2648000 332.056 -188.713 -133.839 5.08058 333.32 275.582 -121.725 380.358 -1635.51 PRESSAVG: 2648000 615.659 -16.8456 -31.1822 -16.8456 546.89 51.2285 -35.7326 33.3047 -1254.02 GPRESSAVG: 2648000 619.103 -6.15235 -23.5391 -6.96563 547.209 39.7803 -35.9879 42.8409 -1248.98 TIMING: 2648000 CPU: 31852.7, 0.0229382/step Wall: 31852.7, 0.0229382/step, 29.38 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2648000 6414.1014 12296.7307 5048.8948 237.0776 -113464.7094 1162.7929 2.3233 0.0000 35279.1131 -53023.6755 309.0936 -88302.7885 -52834.6545 308.9436 -12471.0206 -323.3773 456133.9891 -30.4915 -27.5548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2648000 WRITING COORDINATES TO DCD FILE AT STEP 2648000 WRITING COORDINATES TO RESTART FILE AT STEP 2648000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2648000 FINISHED WRITING RESTART VELOCITIES SMD 2648100 -16.0851 -5.06336 -20.5318 0 0 -198.434 PRESSURE: 2648100 -11860.4 -30.7823 115.435 -30.7823 -11775.7 -92.8125 118.297 -103.785 -12874.6 GPRESSURE: 2648100 537.051 -176.922 -8.32786 14.4931 551.006 -96.8028 43.8846 -218.938 -1218.3 PRESSAVG: 2648100 606.549 -27.6117 36.1902 -27.6117 613.303 78.1262 34.9519 63.9617 -1263.89 GPRESSAVG: 2648100 605.18 -35.3497 22.443 -17.6501 606.953 95.4676 29.7344 57.9973 -1259.3 ENERGY: 2648100 6311.9956 12330.0405 5010.7761 226.8003 -113555.0176 1298.1605 2.0564 0.0000 35362.3963 -53012.7919 309.8233 -88375.1882 -52818.5260 309.2152 -12170.2451 -43.4128 455800.2182 -14.6791 -15.7225 SMD 2648200 -16.5532 -5.51783 -20.9629 0 0 -49.0348 PRESSURE: 2648200 -11794.1 39.5004 420.532 39.5004 -12210.8 -202.96 416.557 -206.266 -13326.1 GPRESSURE: 2648200 706.826 85.3638 443.253 185.615 234.159 -279.052 333.371 -133.499 -1242.38 PRESSAVG: 2648200 537.528 -10.6972 47.0111 -10.6972 497.75 2.21602 48.0912 -3.33305 -1126.26 GPRESSAVG: 2648200 535.866 -5.07677 55.6638 -14.6563 505.706 -3.05919 56.59 0.863667 -1133.52 ENERGY: 2648200 6398.8856 12295.1719 5037.4728 223.7834 -113496.5621 1224.3478 2.2127 0.0000 35250.0645 -53064.6234 308.8391 -88314.6878 -52878.6523 309.2425 -12443.6932 -100.4650 455758.1670 -30.3272 -30.6489 SMD 2648300 -16.1749 -5.67901 -20.8091 0 0 -102.804 PRESSURE: 2648300 -11360.5 -565.744 9.92147 -565.744 -11917 51.0515 2.82124 43.0767 -12861 GPRESSURE: 2648300 868.129 -408.345 80.0239 -588.029 676.164 -103.062 -90.2982 -56.5601 -933.267 PRESSAVG: 2648300 647.353 -36.2899 37.6694 -36.2899 586.579 -24.7063 30.8152 -33.7949 -1153.39 GPRESSAVG: 2648300 644.112 -39.2368 34.7912 -43.0459 583.361 -30.7304 30.0625 -27.1762 -1153.99 ENERGY: 2648300 6338.6971 12307.2919 4999.6451 261.0465 -113652.0408 1311.1896 2.5111 0.0000 35463.9569 -52967.7025 310.7131 -88431.6594 -52783.0784 310.4181 -12046.1624 203.6754 454082.1484 26.8463 24.4927 SMD 2648400 -16.2961 -5.75121 -21.0945 0 0 -3.98477 PRESSURE: 2648400 -11739.1 -47.2711 92.7534 -47.2711 -11729 65.127 81.4873 59.3686 -13032.2 GPRESSURE: 2648400 374.104 69.6019 35.7021 69.3924 701.059 148.716 -76.9835 88.8469 -1095.94 PRESSAVG: 2648400 519.201 -90.1317 56.8951 -90.1317 520.83 9.10621 47.3079 -0.167446 -994.04 GPRESSAVG: 2648400 519.967 -92.941 52.602 -80.1974 515.303 16.2288 41.9896 -9.40254 -984.422 ENERGY: 2648400 6378.6541 12293.6696 5031.7832 251.6326 -113628.5805 1257.2205 2.0643 0.0000 35478.5621 -52934.9942 310.8411 -88413.5563 -52752.5815 311.2895 -12166.7575 -6.9242 455058.4773 15.3302 16.9498 SMD 2648500 -16.5105 -5.44542 -20.8349 0 0 -94.5291 PRESSURE: 2648500 -11292.2 3.40227 -142.171 3.40227 -12089.5 126.667 -146.985 132.088 -13663.9 GPRESSURE: 2648500 476.932 134.343 100.041 275.766 494.251 133.943 -134.624 145.087 -1471.28 PRESSAVG: 2648500 531.519 -118.641 114.575 -118.641 588.104 2.90292 107.941 7.64589 -1051.06 GPRESSAVG: 2648500 536.823 -113.177 110.65 -125.422 588.063 -4.30156 112.766 12.826 -1046.13 ENERGY: 2648500 6497.7716 12395.8777 5013.2995 234.9999 -113397.0236 1135.1014 2.2506 0.0000 35207.0620 -52910.6609 308.4624 -88117.7230 -52727.3549 310.4459 -12348.5167 -166.6983 454245.2750 22.8533 26.2523 SMD 2648600 -16.2281 -5.72733 -20.7849 0 0 -112.229 PRESSURE: 2648600 -11104.6 -247.325 -143.131 -247.325 -11307.4 54.7571 -147.615 58.514 -12927.1 GPRESSURE: 2648600 1116.74 -120.549 -95.237 -54.1804 936.124 -31.3699 92.301 -20.0537 -632.14 PRESSAVG: 2648600 648.032 -37.8139 16.0532 -37.8139 440.145 72.9182 12.9836 76.3961 -1120.55 GPRESSAVG: 2648600 639.956 -39.4172 28.2828 -46.8542 448.4 67.8532 12.0301 65.3435 -1123.93 ENERGY: 2648600 6373.7868 12291.2282 5031.0309 246.6652 -113702.4297 1423.1541 2.4147 0.0000 35321.7140 -53012.4357 309.4669 -88334.1497 -52827.1276 309.4010 -11779.6818 473.5751 453249.8394 -10.7922 -11.8597 SMD 2648700 -15.9618 -5.58954 -20.5626 0 0 -189.83 PRESSURE: 2648700 -12141.7 -165.615 365.892 -165.615 -12109.4 -220.934 358.439 -215.527 -13665.7 GPRESSURE: 2648700 543.158 111.627 267.159 -27.7361 401.277 -117.833 139.944 -168.94 -1113.69 PRESSAVG: 2648700 654.86 -80.6895 79.7519 -80.6895 533.643 51.4942 72.9273 56.7733 -1202.98 GPRESSAVG: 2648700 665.414 -78.4395 64.8602 -68.1245 529.43 52.0542 73.5619 66.5098 -1204.28 ENERGY: 2648700 6417.7892 12501.0554 5067.7218 253.3225 -113617.8766 1169.2767 2.5578 0.0000 35118.9975 -53087.1558 307.6908 -88206.1533 -52904.9566 309.7941 -12638.9335 -56.4188 454311.9679 -4.8241 -3.1441 SMD 2648800 -16.1169 -5.89404 -20.4498 0 0 -229.342 PRESSURE: 2648800 -12170.6 -108.183 116.375 -108.183 -12026.2 50.4394 109.048 63.2502 -13708.3 GPRESSURE: 2648800 281.409 -177.558 11.3831 -175.995 386.249 131.676 -49.6582 225.893 -1164.69 PRESSAVG: 2648800 676.84 -90.713 34.6691 -90.713 492.033 66.5443 26.7587 73.113 -1212.84 GPRESSAVG: 2648800 667.101 -98.562 38.3028 -91.3968 496.552 67.5468 17.126 67.4914 -1212.87 ENERGY: 2648800 6335.6627 12376.3636 5012.8534 251.7976 -113358.9066 1111.2298 2.3769 0.0000 35128.2672 -53140.3553 307.7720 -88268.6225 -52957.0396 309.2000 -12635.0146 -165.6779 455362.2727 -14.6556 -16.4071 SMD 2648900 -16.275 -6.22029 -20.5876 0 0 -181.814 PRESSURE: 2648900 -11375.6 -170.663 280.374 -170.663 -11568.6 -274.232 279.834 -262.703 -13845.4 GPRESSURE: 2648900 809.165 -7.57499 139.751 -218.03 745.213 -164.258 117.914 -218.391 -1471.74 PRESSAVG: 2648900 648.982 -80.2431 41.0404 -80.2431 475.441 -9.47516 36.8397 4.50927 -1180.43 GPRESSAVG: 2648900 643.995 -83.697 48.3546 -78.9005 472.408 -8.571 37.6572 12.4161 -1190.77 ENERGY: 2648900 6375.9568 12287.4827 5058.8646 240.4734 -113556.3559 1314.8240 1.2188 0.0000 35179.8938 -53097.6418 308.2243 -88277.5356 -52909.6358 308.7118 -12263.1936 27.5445 453910.2032 -18.6691 -24.7901 SMD 2649000 -16.0992 -5.80085 -20.6882 0 0 -147.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2649000 -11543.5 -322.652 205.285 -322.652 -11517.1 -110.218 196.62 -101.503 -13210.3 GPRESSURE: 2649000 782.727 -144.871 44.0401 -106.087 1109.82 -18.389 -10.9627 25.5392 -1054.01 PRESSAVG: 2649000 741.586 -172.66 -43.3481 -172.66 589.824 17.8245 -46.3204 27.8432 -1308.02 GPRESSAVG: 2649000 736.554 -163.885 -47.6049 -169.659 585.043 22.3309 -33.6262 21.1589 -1294.78 TIMING: 2649000 CPU: 31875.6, 0.0228931/step Wall: 31875.6, 0.0228931/step, 29.3159 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2649000 6389.8612 12394.0600 5013.3034 232.4098 -113534.7903 1311.7402 2.5814 0.0000 35140.8845 -53049.9498 307.8826 -88190.8343 -52874.0867 309.3841 -12090.2720 279.5117 453533.7110 7.7969 8.9389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2649000 WRITING COORDINATES TO DCD FILE AT STEP 2649000 WRITING COORDINATES TO RESTART FILE AT STEP 2649000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2649000 FINISHED WRITING RESTART VELOCITIES SMD 2649100 -16.0478 -5.18827 -21.0609 0 0 -18.0925 PRESSURE: 2649100 -12342.7 -242.069 -102.745 -242.069 -12132.5 -168.425 -116.375 -151.775 -13033.3 GPRESSURE: 2649100 10.4433 -7.85707 -92.0167 -147.688 16.6159 -3.60318 -134.266 -107.147 -1460.78 PRESSAVG: 2649100 511.207 -114.049 4.06042 -114.049 714.718 25.8411 -7.53527 41.9078 -1162.47 GPRESSAVG: 2649100 525.289 -119.4 18.295 -119.58 716.813 27.0829 -21.9907 34.5441 -1176.91 ENERGY: 2649100 6428.8775 12322.6305 5016.2465 266.7996 -113298.7357 961.7141 3.4986 0.0000 35334.4526 -52964.5163 309.5785 -88298.9689 -52779.3534 309.9775 -12502.8219 -477.9071 455313.9505 21.1501 21.7324 SMD 2649200 -15.8138 -4.97179 -21.62 0 -0 175.775 PRESSURE: 2649200 -11066.5 -400.42 170.639 -400.42 -11550.9 37.334 148.287 53.8293 -13166.5 GPRESSURE: 2649200 816.227 -225.536 183.783 -116.855 647.246 237.234 157.731 -136.105 -1362.09 PRESSAVG: 2649200 613.361 -94.432 -0.733018 -94.432 655.393 -64.8889 -19.2433 -48.285 -1225.62 GPRESSAVG: 2649200 613.488 -96.0176 -8.40192 -103.688 648.788 -81.5674 -15.7173 -35.6672 -1214.67 ENERGY: 2649200 6470.6191 12274.0691 4979.7633 251.7629 -113553.7226 1310.8633 5.2592 0.0000 35180.2439 -53081.1418 308.2274 -88261.3857 -52896.2716 309.7893 -11927.9311 33.7958 454844.8798 14.3796 15.8672 SMD 2649300 -15.8629 -5.06126 -22.0043 0 -0 308.934 PRESSURE: 2649300 -11888.7 82.1754 177.43 82.1754 -11584.5 -1.64496 163.248 16.9327 -13303.5 GPRESSURE: 2649300 299.744 60.3598 103.996 -26.903 705.027 26.8871 59.5745 -39.4757 -1126.21 PRESSAVG: 2649300 579.288 -122.827 -3.62003 -122.827 602.179 -13.2187 -20.5157 3.89502 -1143.34 GPRESSAVG: 2649300 575.923 -105.548 -8.7769 -119.827 600.837 -2.62858 -20.0514 -6.95584 -1138.98 ENERGY: 2649300 6359.6318 12326.2438 4963.6567 248.3851 -113021.1196 809.4414 4.7619 0.0000 35162.8175 -53146.1815 308.0747 -88308.9990 -52963.5182 309.6680 -12258.9005 -40.4787 455032.8668 12.7075 12.5942 SMD 2649400 -16.0836 -5.42691 -21.6187 0 -0 174.652 PRESSURE: 2649400 -12032 140.909 -624.564 140.909 -11698.1 -92.6293 -643.946 -71.9502 -13257.8 GPRESSURE: 2649400 363.379 -143.065 -486.892 15.0691 680.497 -136.17 -336.867 102.566 -1078.1 PRESSAVG: 2649400 615.527 -92.2 -132.422 -92.2 545.848 -93.8842 -147.377 -74.7734 -1203.74 GPRESSAVG: 2649400 624.185 -105.168 -125.747 -88.1341 555.524 -90.2392 -136.672 -72.9513 -1204.2 ENERGY: 2649400 6383.1290 12233.4549 5002.1824 254.2269 -113546.3954 1210.6819 3.3644 0.0000 35358.1278 -53101.2282 309.7859 -88459.3560 -52906.5607 308.2301 -12329.3084 -11.4084 454758.4766 -14.1206 -8.1641 SMD 2649500 -16.1857 -5.65272 -21.3084 0 -0 66.5001 PRESSURE: 2649500 -12159.4 238.928 -375.089 238.928 -11629.1 -205.09 -391.011 -190.531 -13703 GPRESSURE: 2649500 324.205 119.43 -186.14 204.79 542.9 -215.957 -368.706 -197.992 -1573.42 PRESSAVG: 2649500 624.588 21.9726 -211.367 21.9726 608.593 -5.43357 -231 8.16691 -1194.26 GPRESSAVG: 2649500 614.815 18.2439 -215.834 24.6817 612.021 -15.0631 -231.758 6.01283 -1205.29 ENERGY: 2649500 6318.5627 12251.3439 5098.2498 239.2353 -113531.6678 1254.3093 2.0228 0.0000 35275.9708 -53091.9731 309.0661 -88367.9440 -52900.9052 309.8320 -12497.1437 -235.4384 454289.6923 12.9737 7.1819 SMD 2649600 -16.2159 -6.30552 -20.7039 0 0 -143.854 PRESSURE: 2649600 -11814.3 212.076 100.44 212.076 -11183.8 -350.116 82.1601 -348.045 -13556.4 GPRESSURE: 2649600 439.568 225.092 66.3759 116.03 791.352 -348.02 28.6562 -414.468 -1333.23 PRESSAVG: 2649600 595.446 -54.6771 -16.5447 -54.6771 714.453 -101.39 -32.1758 -90.2724 -1274.52 GPRESSAVG: 2649600 601.86 -45.5081 -24.6583 -53.4101 701.096 -102.904 -45.0665 -86.578 -1264.97 ENERGY: 2649600 6264.9826 12254.5564 5049.4645 252.0553 -113566.0613 1292.0041 2.7254 0.0000 35285.4884 -53164.7845 309.1495 -88450.2730 -52970.2303 308.6713 -12184.8424 -34.1023 453732.0901 11.7943 12.6616 SMD 2649700 -16.6552 -6.12622 -20.333 0 0 -273.059 PRESSURE: 2649700 -10859.9 -203.855 19.8487 -203.855 -11521.5 178.403 5.08931 173.661 -12678.7 GPRESSURE: 2649700 1057.79 -120.227 -12.6318 -169.541 861.65 -19.0478 189.738 99.4914 -1054.94 PRESSAVG: 2649700 635.456 8.87575 -39.4548 8.87575 531.123 -175.526 -54.8652 -178.759 -1125.56 GPRESSAVG: 2649700 632.205 10.9595 -39.682 16.6095 548.959 -156.466 -46.1113 -188.367 -1131.21 ENERGY: 2649700 6319.1197 12346.9638 4989.2853 270.8305 -113803.0692 1499.8803 3.4667 0.0000 35243.2646 -53130.2583 308.7796 -88373.5229 -52943.0456 309.9589 -11686.6753 288.1687 453321.5142 13.6738 16.6510 SMD 2649800 -16.0372 -5.67649 -20.948 0 0 -59.7621 PRESSURE: 2649800 -11791.5 -83.7637 311.363 -83.7637 -12036.4 -33.1181 292.862 -36.5811 -12466.3 GPRESSURE: 2649800 385.825 -71.3779 198.041 -68.9367 676.943 -8.9246 312.861 17.2636 -878.853 PRESSAVG: 2649800 474.687 -26.3216 32.6971 -26.3216 676.939 -130.461 14.6583 -136.018 -1192.79 GPRESSAVG: 2649800 476.104 -19.9705 38.677 -34.8862 677.146 -139.553 16.8189 -127.997 -1200.05 ENERGY: 2649800 6402.5629 12240.5054 5035.4913 252.0045 -113369.0724 1227.8264 4.7280 0.0000 35023.2892 -53182.6647 306.8523 -88205.9539 -52997.8017 308.3740 -12098.0526 61.3052 454353.2149 -13.7213 -15.5988 SMD 2649900 -15.8984 -5.5265 -20.7728 0 0 -120.963 PRESSURE: 2649900 -11609.1 -6.63896 244.976 -6.63896 -12164.3 286.974 236.69 287.127 -13496.2 GPRESSURE: 2649900 836.481 -19.3504 181.916 -52.3674 464.985 199.626 13.4108 208.151 -1261.71 PRESSAVG: 2649900 555.375 -91.0062 47.5032 -91.0062 637.528 -92.0473 36.2769 -92.3638 -1167.04 GPRESSAVG: 2649900 566.05 -95.2871 55.1552 -89.0267 619.403 -94.0897 23.3267 -83.0517 -1155.71 ENERGY: 2649900 6414.3632 12233.8851 5039.3088 264.1949 -113759.8829 1381.5629 2.9339 0.0000 35310.1654 -53113.4686 309.3657 -88423.6340 -52924.0252 309.0876 -12423.2097 13.2531 454106.5670 8.6217 9.9136 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2650000 -15.8112 -6.09954 -20.5913 0 0 -184.364 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2650000 -11431.5 250.871 -208.974 250.871 -11313.7 282.831 -215.144 285.78 -13369 GPRESSURE: 2650000 931.531 144.767 -74.9057 172.112 694.788 39.0483 -73.4504 136.765 -846.955 PRESSAVG: 2650000 569.523 40.4302 114.321 40.4302 584.118 -27.4218 107.035 -25.6583 -1197.82 GPRESSAVG: 2650000 561.362 36.1389 108.674 37.5724 598.062 -28.0344 110.654 -36.3803 -1195.13 TIMING: 2650000 CPU: 31898.5, 0.0228241/step Wall: 31898.5, 0.0228241/step, 29.2212 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2650000 6375.7555 12192.3165 5039.3612 266.3128 -113763.7671 1359.8522 3.0562 0.0000 35429.5035 -53097.6093 310.4113 -88527.1128 -52915.7330 309.5532 -12038.0767 259.7882 452897.8088 -14.7272 -11.9012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2650000 WRITING COORDINATES TO DCD FILE AT STEP 2650000 WRITING COORDINATES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART VELOCITIES SMD 2650100 -16.0251 -5.86589 -20.9833 0 0 -48.5143 PRESSURE: 2650100 -11366.4 157.92 -187.442 157.92 -11898.4 -209.083 -193.943 -209.677 -13487.5 GPRESSURE: 2650100 1006.43 1.29586 -6.30308 228.555 427.337 -219.624 -73.4246 -145.782 -1021.7 PRESSAVG: 2650100 575.94 76.4273 -18.3524 76.4273 641.921 -49.9695 -24.2441 -48.4055 -1175.24 GPRESSAVG: 2650100 575.023 80.6686 -13.7767 71.4531 634.458 -51.108 -17.7821 -44.6737 -1177.97 ENERGY: 2650100 6313.7971 12301.3225 5049.4105 255.3653 -113304.4460 1073.6335 1.6164 0.0000 35186.9183 -53122.3824 308.2859 -88309.3007 -52935.3483 309.5786 -12250.7657 137.3554 453599.0183 14.2060 10.5024 SMD 2650200 -15.9261 -5.78209 -20.9601 0 0 -56.9472 PRESSURE: 2650200 -11341.8 -88.215 -277.388 -88.215 -11641.7 55.9345 -289.282 60.3425 -13705 GPRESSURE: 2650200 945.235 -26.0019 -274.671 -60.6407 907.886 -43.3564 -536.595 59.7744 -1143.63 PRESSAVG: 2650200 647.155 47.6514 82.3722 47.6514 602.136 -105.382 72.0575 -100.324 -1270.34 GPRESSAVG: 2650200 641.665 38.5665 91.1799 48.3281 613.001 -96.7331 65.9936 -104.858 -1277.09 ENERGY: 2650200 6291.6389 12298.0181 4994.3623 250.0830 -113324.3533 1091.6651 1.3351 0.0000 35249.2398 -53148.0110 308.8319 -88397.2508 -52961.9775 309.2227 -12229.5454 236.4966 453678.3600 -7.0165 -7.4738 SMD 2650300 -16.0193 -5.23782 -20.7296 0 0 -137.374 PRESSURE: 2650300 -11338.8 -67.3999 241.422 -67.3999 -11469.7 74.6402 236.417 92.0677 -13690.3 GPRESSURE: 2650300 641.515 -54.1797 113.643 -90.2294 649.671 104.736 231.826 145.189 -1292.44 PRESSAVG: 2650300 622.661 -64.1013 100.205 -64.1013 581.633 -87.9234 91.0538 -76.3606 -1164.37 GPRESSAVG: 2650300 622.99 -62.939 80.2783 -59.5538 569.602 -93.0373 92.4417 -73.0587 -1163.46 ENERGY: 2650300 6439.6048 12283.9564 4991.6725 245.6496 -113476.4643 1114.0303 2.8065 0.0000 35328.8949 -53069.8493 309.5298 -88398.7443 -52888.5102 309.7504 -12166.2793 -0.4197 453313.5774 13.3078 9.7105 SMD 2650400 -16.6176 -5.0972 -20.5246 0 0 -208.911 PRESSURE: 2650400 -12154.1 -25.6893 82.9241 -25.6893 -11882 410.673 81.9068 427.058 -14034 GPRESSURE: 2650400 -29.4195 153.387 25.5806 180.778 210.928 356.92 131.773 343.208 -1864.17 PRESSAVG: 2650400 572.697 32.9916 18.8515 32.9916 643.885 -70.6543 14.8078 -54.5552 -1223.9 GPRESSAVG: 2650400 579.281 33.9389 23.1674 27.5942 640.042 -73.0827 20.0742 -45.8901 -1224.15 ENERGY: 2650400 6435.1315 12300.6554 4981.5076 257.5438 -113291.7644 987.1416 3.5984 0.0000 35303.4509 -53022.7352 309.3069 -88326.1861 -52842.8355 309.8462 -12690.0289 -560.8870 454404.8183 -2.4384 -1.6085 SMD 2650500 -16.855 -5.19715 -20.5883 0 0 -187.143 PRESSURE: 2650500 -11158.9 -240.557 -67.0886 -240.557 -10741.8 20.0199 -71.5656 32.6916 -13540.6 GPRESSURE: 2650500 714.511 -48.7455 -37.9294 -114.308 977.014 -84.8102 -90.2823 49.288 -925.488 PRESSAVG: 2650500 580.601 -38.2239 86.3112 -38.2239 745.165 -86.6057 80.7866 -73.3988 -1265.22 GPRESSAVG: 2650500 578.809 -27.3684 89.9006 -35.7499 742.301 -82.1545 75.7271 -97.4146 -1261.38 ENERGY: 2650500 6321.0553 12246.1537 4981.1759 255.0325 -113543.9489 1310.3038 2.5449 0.0000 35424.2911 -53003.3917 310.3656 -88427.6829 -52813.5859 309.8513 -11813.7814 255.3459 453268.0950 20.1811 19.9114 SMD 2650600 -16.6344 -4.9015 -20.7442 0 0 -133.335 PRESSURE: 2650600 -11189.9 64.5762 -246.44 64.5762 -11095 532.345 -252.764 542.847 -13123.7 GPRESSURE: 2650600 987.004 60.9953 -105.633 72.7264 1076.33 163.465 -39.8986 86.365 -1050.11 PRESSAVG: 2650600 576.478 -34.2508 27.7867 -34.2508 696.088 28.0661 25.0178 40.6157 -1264.93 GPRESSAVG: 2650600 576.387 -48.2667 22.8414 -32.3681 701.926 22.426 23.4664 49.0731 -1263.92 ENERGY: 2650600 6294.1396 12295.4339 5040.8698 234.6184 -113436.6271 1435.1360 1.9429 0.0000 35078.6057 -53055.8808 307.3369 -88134.4865 -52870.8812 308.6929 -11802.8557 337.7410 454071.3039 2.5439 4.7979 SMD 2650700 -16.1823 -5.10021 -21.0109 0 0 -41.0158 PRESSURE: 2650700 -11856.3 -239.788 -302.198 -239.788 -10955.3 358.845 -314.389 364.959 -13749.5 GPRESSURE: 2650700 661.664 21.6172 -323.263 39.64 899.623 -6.40834 -225.32 60.1794 -886.136 PRESSAVG: 2650700 542.016 14.3956 -44.6958 14.3956 793.35 33.9218 -54.5502 40.5609 -1380.39 GPRESSAVG: 2650700 548.411 16.6439 -42.0324 16.3784 794.644 32.769 -44.9553 44.8658 -1382.43 ENERGY: 2650700 6358.2556 12211.1614 5068.8889 243.9996 -113480.1532 1180.0180 1.6369 0.0000 35402.8590 -53013.3338 310.1778 -88416.1927 -52830.6078 308.8327 -12187.0194 225.0506 453923.8974 -15.0091 -13.1243 SMD 2650800 -15.9069 -5.33128 -21.0315 0 0 -34.2337 PRESSURE: 2650800 -11152.2 -85.1369 -239.07 -85.1369 -11399.7 34.0947 -248.193 31.8109 -13478.5 GPRESSURE: 2650800 961.508 -70.9364 -118.079 -44.8565 869.596 -176.776 -193.553 35.6593 -1177.2 PRESSAVG: 2650800 694.096 -37.8773 45.8911 -37.8773 798.322 43.6368 33.8592 47.528 -1408.93 GPRESSAVG: 2650800 685.261 -39.8396 42.6742 -25.9985 803.747 51.6222 32.9591 42.7522 -1405.61 ENERGY: 2650800 6362.2301 12343.5550 5032.4954 249.6465 -113432.8954 1146.8559 2.6738 0.0000 35184.8679 -53110.5708 308.2679 -88295.4387 -52925.5333 309.3964 -12010.1405 217.9680 453434.3401 27.8291 27.8006 SMD 2650900 -15.9421 -4.93035 -20.8288 0 0 -104.976 PRESSURE: 2650900 -12315.5 -352.466 -222.319 -352.466 -12319.1 184.62 -225.195 177.027 -14566.5 GPRESSURE: 2650900 -162.218 -116.277 -308.508 -327.9 -124.824 101.372 -161.529 -50.2501 -2126.09 PRESSAVG: 2650900 642.314 -66.6125 62.5625 -66.6125 668.642 64.7138 57.8806 59.9826 -1252.57 GPRESSAVG: 2650900 638.898 -66.7456 63.2961 -77.9029 671.83 61.3593 54.8384 71.2232 -1252.12 ENERGY: 2650900 6492.5100 12248.5668 5066.2082 248.2487 -113314.3671 902.6521 3.2568 0.0000 35307.6103 -53045.3141 309.3433 -88352.9244 -52862.4636 310.0177 -13067.0398 -804.3767 454550.4644 19.4605 19.5342 SMD 2651000 -16.0624 -5.05786 -20.7372 0 0 -137.135 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2651000 -11444.1 -540.371 170.028 -540.371 -10815 418.247 164.184 419.249 -13399.9 GPRESSURE: 2651000 977.77 -318.27 -57.2485 -314.2 1289.58 294.551 11.8051 442.642 -820.598 PRESSAVG: 2651000 570.967 -98.4138 -115.156 -98.4138 805.83 108.452 -119.948 102.361 -1386.98 GPRESSAVG: 2651000 578.647 -98.6312 -107.985 -104.573 792.277 102.619 -124.941 101.734 -1381.2 TIMING: 2651000 CPU: 31921.3, 0.0228369/step Wall: 31921.3, 0.0228369/step, 29.2312 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2651000 6400.4757 12347.2077 5026.8422 233.8554 -113325.3023 1157.0001 3.7993 0.0000 35127.1884 -53028.9336 307.7626 -88156.1220 -52846.4208 310.0922 -11886.3208 482.2519 453808.9632 -3.3961 -3.4239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2651000 WRITING COORDINATES TO DCD FILE AT STEP 2651000 WRITING COORDINATES TO RESTART FILE AT STEP 2651000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2651000 FINISHED WRITING RESTART VELOCITIES SMD 2651100 -16.1283 -5.13765 -21.0254 0 0 -37.3834 PRESSURE: 2651100 -12151 -426.652 127.751 -426.652 -11558.8 317.652 119.377 311.554 -14100.9 GPRESSURE: 2651100 192.612 -378.486 -125.795 -312.926 653.902 185.038 -34.0877 306.787 -1678.33 PRESSAVG: 2651100 548.536 -13.2974 -143.068 -13.2974 750.722 77.2827 -153.056 75.722 -1280.45 GPRESSAVG: 2651100 543.518 -24.9235 -157.01 -3.97169 755.232 85.6004 -141.104 64.5525 -1288.09 ENERGY: 2651100 6500.2659 12129.9257 5064.7887 236.7775 -113235.8805 907.5649 3.3069 0.0000 35204.2423 -53189.0085 308.4377 -88393.2507 -53006.4204 308.7823 -12603.5482 -277.2736 454731.9650 6.2694 3.5526 SMD 2651200 -15.7805 -5.08002 -21.1069 0 0 -9.43059 PRESSURE: 2651200 -11862.5 227.974 220.807 227.974 -10775.4 7.97125 214.791 3.30753 -13477 GPRESSURE: 2651200 554.129 -120.267 113.435 -44.9161 1169.74 2.13272 79.7823 -37.3166 -1252.55 PRESSAVG: 2651200 434.076 33.9483 68.8325 33.9483 857.677 64.9036 59.4948 61.1698 -1226.06 GPRESSAVG: 2651200 439.283 46.2546 70.6933 28.5825 850.845 64.0975 46.3732 72.0584 -1225.81 ENERGY: 2651200 6378.6030 12281.0815 4988.7697 256.1383 -113492.8555 1324.4484 3.2786 0.0000 35028.8318 -53231.7042 306.9008 -88260.5361 -53051.6142 308.7056 -12038.3259 157.1091 455293.6499 21.8991 21.4380 LDB: ============= START OF LOAD BALANCING ============== 31933.5 LDB: ============== END OF LOAD BALANCING =============== 31933.5 SMD 2651300 -15.8514 -5.19513 -20.8768 0 0 -89.7038 PRESSURE: 2651300 -11798.7 -150.014 178.065 -150.014 -11506.8 -27.8277 173.691 -23.2218 -13256.9 GPRESSURE: 2651300 532.741 -232.552 163.044 -341.284 451.305 31.5464 -26.2029 -50.1841 -1152.9 PRESSAVG: 2651300 553.769 -30.1206 67.2869 -30.1206 788.26 -58.3452 62.7394 -58.5851 -1303.29 GPRESSAVG: 2651300 546.658 -27.3267 72.4773 -23.0286 796.869 -68.0907 69.7529 -58.2642 -1299.74 ENERGY: 2651300 6411.4247 12197.6303 5047.7429 249.3183 -113334.3244 1144.7925 2.4017 0.0000 35050.1040 -53230.9100 307.0872 -88281.0140 -53046.5019 307.3079 -12187.4836 -56.2859 456149.5097 12.9140 14.5969 LDB: ============= START OF LOAD BALANCING ============== 31935.7 LDB: TIME 31935.7 LOAD: AVG 1.51826 MAX 1.55239 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23455 LDB: TIME 31935.7 LOAD: AVG 1.51826 MAX 1.55239 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23455 LDB: ============== END OF LOAD BALANCING =============== 31935.7 SMD 2651400 -15.8929 -4.94883 -20.7878 0 0 -120.965 PRESSURE: 2651400 -11513.6 100.684 -150.233 100.684 -11758.8 -479.681 -165.765 -468.381 -14079.2 GPRESSURE: 2651400 673.715 -50.0531 -111.346 30.6424 414.265 -306.265 -113.553 -322.895 -1745.87 PRESSAVG: 2651400 481.36 81.1662 -27.1084 81.1662 803.342 -120.106 -38.8115 -114.954 -1272.63 GPRESSAVG: 2651400 484.516 79.5755 -25.7185 70.9495 804.605 -113.83 -28.6485 -115.666 -1274.6 ENERGY: 2651400 6375.8537 12420.9038 4986.7939 230.9806 -113435.6731 1031.3955 3.5395 0.0000 35206.3444 -53179.8617 308.4561 -88386.2061 -52998.8234 309.1124 -12450.5240 -219.2956 455599.3141 4.0239 4.8404 SMD 2651500 -15.5 -5.08235 -20.5763 0 0 -194.797 PRESSURE: 2651500 -11868 351.128 -98.916 351.128 -10881.9 -75.968 -108.177 -78.6579 -13420.6 GPRESSURE: 2651500 674.16 171.501 -97.2325 137.192 1086.33 68.5524 -175.136 -74.2575 -1306.35 PRESSAVG: 2651500 529.674 113.323 -65.9474 113.323 707.638 -37.9787 -80.1797 -33.5353 -1182.86 GPRESSAVG: 2651500 530.453 125.458 -64.8708 116.914 703.806 -33.5385 -87.4606 -37.3068 -1188.19 ENERGY: 2651500 6368.3038 12253.6979 5013.6807 235.0406 -113129.8141 942.6742 3.2634 0.0000 35129.2078 -53183.9458 307.7803 -88313.1536 -53001.1441 309.0159 -12056.8107 151.3812 456234.7475 18.1497 15.3552 SMD 2651600 -15.4079 -5.22664 -20.5477 0 0 -205.053 PRESSURE: 2651600 -11298.5 166.692 63.9966 166.692 -11347 -220.693 57.5937 -218.722 -13142.2 GPRESSURE: 2651600 990.823 135.82 149.301 20.1672 622.424 -149.838 21.1578 -131.913 -1214.97 PRESSAVG: 2651600 444.94 57.7541 -7.0106 57.7541 752.339 -52.8062 -15.5974 -53.7808 -1259.98 GPRESSAVG: 2651600 445.645 36.3344 -14.7023 61.6913 756.814 -49.4742 -24.3678 -54.296 -1261.93 ENERGY: 2651600 6385.3474 12244.9844 5042.1323 251.1993 -113537.9939 1310.0617 5.0605 0.0000 35139.8205 -53159.3880 307.8733 -88299.2084 -52971.8642 308.6617 -11929.2378 132.7588 455413.9385 -20.9012 -19.8222 SMD 2651700 -15.7374 -5.38035 -20.1688 0 0 -337.043 PRESSURE: 2651700 -11878.7 279.019 4.667 279.019 -11358.2 86.0662 2.99426 86.8075 -13412.1 GPRESSURE: 2651700 415.209 -3.26298 18.4831 -25.5519 683.169 -8.6816 78.631 -77.1368 -1328.6 PRESSAVG: 2651700 419.601 -29.9961 40.8502 -29.9961 767.695 -65.8987 37.0485 -63.5651 -1214.37 GPRESSAVG: 2651700 421.944 -19.2213 52.8535 -32.5383 764.608 -71.8983 39.0522 -61.6217 -1211.84 ENERGY: 2651700 6246.1778 12241.5649 5120.9558 255.7866 -113269.6981 1109.8326 4.4256 0.0000 35147.3610 -53143.5938 307.9393 -88290.9548 -52945.5409 308.2312 -12216.3063 -76.7418 455726.4848 -9.0238 -8.4290 SMD 2651800 -15.9828 -5.73406 -20.485 0 0 -227.553 PRESSURE: 2651800 -12449.9 80.0017 -99.7704 80.0017 -12184.1 -267.708 -98.4692 -266.776 -13392.6 GPRESSURE: 2651800 -10.3787 -245.24 -24.1119 -279.64 406.52 -77.3565 15.7676 -102.944 -1226.83 PRESSAVG: 2651800 462.046 -34.3402 -13.7978 -34.3402 703.399 -71.2866 -13.4237 -72.0092 -1205.09 GPRESSAVG: 2651800 457.215 -46.7168 -17.2781 -39.6246 705.146 -71.7205 -5.01575 -59.3256 -1201.34 ENERGY: 2651800 6364.8529 12191.9250 5034.7733 228.0983 -113327.6478 1112.7591 2.3941 0.0000 35137.0463 -53255.7987 307.8489 -88392.8450 -53069.8545 307.9908 -12675.5619 -276.8964 456441.2630 -13.2156 -12.9929 SMD 2651900 -16.2228 -5.25495 -21.0301 0 0 -38.5397 PRESSURE: 2651900 -11767 104.631 198.083 104.631 -11488.5 -219.519 196.145 -211.03 -13486.1 GPRESSURE: 2651900 332.778 43.0399 111.361 -180.081 738.103 -5.49271 16.6771 -57.3324 -1067.64 PRESSAVG: 2651900 403.888 -20.0332 9.78441 -20.0332 756.695 -26.9597 8.85251 -21.8797 -1218.13 GPRESSAVG: 2651900 398.641 -7.32306 6.1115 -20.64 754.641 -37.4732 5.5132 -34.6206 -1214.63 ENERGY: 2651900 6348.9803 12161.0758 5104.6139 251.2267 -113414.9196 1268.4506 1.7782 0.0000 34969.9674 -53308.8268 306.3851 -88278.7942 -53127.0282 307.4691 -12247.1908 1.0791 455782.8112 -19.1837 -20.4488 SMD 2652000 -15.8515 -5.42668 -20.7442 0 0 -138.209 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2652000 -11832.5 201.953 211.651 201.953 -11273.6 -224.884 212.191 -227.218 -13167.7 GPRESSURE: 2652000 242.667 104.145 137.778 182.578 837.807 -76.5744 49.87 3.48012 -946.842 PRESSAVG: 2652000 447.364 -20.7444 9.81889 -20.7444 752.897 25.4186 6.89895 28.1584 -1167.44 GPRESSAVG: 2652000 454.54 -23.804 16.5331 -5.22882 750.314 33.6155 -4.45655 20.1155 -1173.34 TIMING: 2652000 CPU: 31944.2, 0.0228936/step Wall: 31944.2, 0.0228936/step, 29.2974 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2652000 6404.5626 12069.1995 5084.9901 252.1412 -113466.3806 1249.1444 1.7453 0.0000 35061.5841 -53343.0133 307.1878 -88404.5974 -53159.3697 308.3925 -12091.2911 44.5440 455921.5676 10.9401 10.5060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2652000 WRITING COORDINATES TO DCD FILE AT STEP 2652000 WRITING COORDINATES TO RESTART FILE AT STEP 2652000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2652000 FINISHED WRITING RESTART VELOCITIES SMD 2652100 -15.69 -5.56805 -20.4385 0 0 -244.739 PRESSURE: 2652100 -11890.4 180.393 381.217 180.393 -11417.4 -64.9303 378.692 -74.9885 -13409.5 GPRESSURE: 2652100 454.032 196.163 248.509 85.0984 746.711 4.24023 464.236 -21.6124 -1319.64 PRESSAVG: 2652100 469.096 140.471 54.299 140.471 753.859 -31.8643 55.4863 -36.7027 -1225.18 GPRESSAVG: 2652100 477.927 132.892 59.3008 131.419 748.572 -33.8109 66.041 -34.1165 -1220.53 ENERGY: 2652100 6382.8027 12244.4603 5055.0417 249.7565 -113485.4368 1244.5159 1.8269 0.0000 34955.3101 -53351.7226 306.2567 -88307.0326 -53169.6546 307.3715 -12239.1089 -39.6309 455605.6438 -0.7404 1.9885 SMD 2652200 -15.305 -5.16212 -20.4249 0 0 -249.824 PRESSURE: 2652200 -11828.3 116.203 86.3999 116.203 -11563.5 -94.4475 86.9299 -102.526 -13568.2 GPRESSURE: 2652200 320.152 214.226 122.544 154.404 291.538 -67.7973 -24.974 -10.4428 -1477.08 PRESSAVG: 2652200 499.422 44.6087 80.6113 44.6087 739.864 -125.678 80.0108 -133.476 -1203.28 GPRESSAVG: 2652200 491.729 49.1642 69.9334 44.1128 744.251 -124.454 82.3434 -131.189 -1200.03 ENERGY: 2652200 6347.2163 12185.2577 5037.5008 235.8474 -113212.9899 1023.7012 1.9336 0.0000 35075.9475 -53305.5854 307.3136 -88381.5329 -53114.7628 308.2405 -12320.0137 -288.4635 455796.8239 12.0019 11.9826 SMD 2652300 -15.6997 -5.38531 -20.3492 0 0 -276.472 PRESSURE: 2652300 -12359.4 52.4992 113.732 52.4992 -11276.4 76.3401 110.318 74.1364 -13559.7 GPRESSURE: 2652300 10.3026 24.7059 196.807 -64.449 439.191 -156.022 252.922 -72.058 -1317.78 PRESSAVG: 2652300 488.916 0.114954 60.512 0.114954 789.897 -38.0028 56.1403 -45.3372 -1174.11 GPRESSAVG: 2652300 482.678 -5.53201 67.1823 3.79207 789.825 -37.4193 45.1642 -42.0196 -1173.86 ENERGY: 2652300 6365.7533 12316.8298 5034.1604 231.2834 -113313.8338 974.9384 2.0667 0.0000 35206.4485 -53182.3532 308.4570 -88388.8017 -53003.5001 308.4313 -12398.4818 -289.4273 455521.0421 34.9001 32.8822 SMD 2652400 -15.7441 -5.43756 -20.6622 0 0 -168.082 PRESSURE: 2652400 -11591 125.688 494.711 125.688 -11547.8 172.19 485.133 169.105 -13468.6 GPRESSURE: 2652400 921.498 52.8817 426.525 200.968 913.217 178.278 227.094 57.089 -1170 PRESSAVG: 2652400 528.936 -42.2197 21.8309 -42.2197 710.047 -79.5487 13.299 -81.5077 -1216.44 GPRESSAVG: 2652400 535.528 -32.3913 17.1812 -57.057 711.732 -76.1738 15.4085 -85.5881 -1216.17 ENERGY: 2652400 6334.8681 12371.6902 5055.7776 244.1739 -113519.1917 1261.8337 2.2656 0.0000 35057.3754 -53191.2072 307.1509 -88248.5826 -53005.6709 308.9460 -12202.4613 221.5700 455133.7158 7.5155 10.3641 SMD 2652500 -15.6071 -5.68162 -21.1878 0 -0 14.1657 PRESSURE: 2652500 -12069.8 105.068 10.904 105.068 -11909.8 -157.139 5.86889 -152.211 -13941.5 GPRESSURE: 2652500 467.737 21.7199 -13.209 -155.704 466.679 -135.395 122.794 -93.2325 -1596.01 PRESSAVG: 2652500 595.796 5.69143 -23.7899 5.69143 712.808 15.0094 -30.322 14.8098 -1339.72 GPRESSAVG: 2652500 597.814 5.10993 -22.295 6.89893 721.489 3.22885 -31.7149 24.6445 -1341.05 ENERGY: 2652500 6409.9254 12237.7145 4989.6879 251.2940 -113305.5197 1149.0324 3.2262 0.0000 35083.9904 -53180.6489 307.3841 -88264.6393 -53001.3862 308.5942 -12640.3873 -220.5317 454206.6854 -10.3711 -7.2484 SMD 2652600 -16.0286 -5.80071 -20.9122 0 0 -81.9221 PRESSURE: 2652600 -11866 150.447 -286.161 150.447 -11470.1 -94.0858 -284.73 -92.628 -13422.6 GPRESSURE: 2652600 642.411 30.9567 -363.813 -80.7194 555.332 -36.1968 -112.565 -57.004 -1141.22 PRESSAVG: 2652600 525.047 17.794 -34.2604 17.794 841.462 -9.72609 -34.7015 -4.45067 -1344.59 GPRESSAVG: 2652600 523.142 13.4214 -33.7046 26.5588 833.728 -3.22907 -23.8632 8.57246 -1350.52 ENERGY: 2652600 6272.0009 12285.8297 5045.1294 253.5495 -113012.8922 929.7326 4.5927 0.0000 35082.6848 -53139.3726 307.3727 -88222.0574 -52957.2917 308.5155 -12252.9002 18.8412 455254.9014 7.3068 2.1153 SMD 2652700 -16.0241 -6.19755 -20.7624 0 0 -134.307 PRESSURE: 2652700 -11699.2 217.823 103.939 217.823 -11582.2 -310.144 95.8967 -315.939 -13087.4 GPRESSURE: 2652700 772.052 236.228 116.294 248.514 680.3 -264.162 44.1723 -180.873 -958.719 PRESSAVG: 2652700 484.204 64.9613 11.2613 64.9613 777.965 31.8492 6.53031 28.8711 -1321.37 GPRESSAVG: 2652700 478.719 66.7725 11.4977 70.4604 770.342 29.1197 -0.31033 8.87918 -1313.71 ENERGY: 2652700 6375.6241 12186.1479 4935.8199 254.7837 -113308.4372 1129.0612 3.9082 0.0000 35337.8206 -53085.2716 309.6080 -88423.0922 -52898.6892 308.8542 -12122.9309 164.5443 454949.0546 -19.7350 -21.5502 SMD 2652800 -15.7963 -6.22365 -21.1597 0 -0 3.37917 PRESSURE: 2652800 -11799.9 -185.903 2.81082 -185.903 -11356.4 -72.0548 -12.5302 -80.3646 -13231.6 GPRESSURE: 2652800 612.37 -7.44083 85.9356 -170.147 755.091 -23.4695 34.0748 46.4156 -1140.36 PRESSAVG: 2652800 586.684 17.9117 5.43187 17.9117 780.679 -4.25244 -5.22352 -10.8349 -1306.01 GPRESSAVG: 2652800 594.9 26.6254 -4.92345 16.6267 780.829 13.8073 -5.89002 -14.3783 -1305.42 ENERGY: 2652800 6404.5153 12192.8991 5017.4214 241.3922 -113260.7888 1077.4759 5.2214 0.0000 35173.8864 -53147.9771 308.1717 -88321.8636 -52963.8530 309.4237 -12129.2917 75.7020 454749.8492 20.4499 23.4365 SMD 2652900 -16.0948 -5.63265 -20.5112 0 0 -222.246 PRESSURE: 2652900 -11388.3 -69.4996 187.553 -69.4996 -10958.2 -45.334 176.269 -58.2288 -13001 GPRESSURE: 2652900 724.27 51.9732 208.539 -259.426 1083.73 -59.1929 -13.0296 36.2012 -1036.94 PRESSAVG: 2652900 483.251 68.2997 96.6848 68.2997 672.452 28.5851 84.5326 17.6667 -1209.74 GPRESSAVG: 2652900 478.453 55.6809 104.886 65.5942 676.752 21.3243 83.9412 28.0995 -1217.07 ENERGY: 2652900 6298.1878 12290.8838 4988.1822 258.4260 -113414.5587 1091.0582 4.3385 0.0000 35316.6053 -53166.8770 309.4221 -88483.4823 -52979.7213 309.4956 -11782.5074 257.0185 454329.5522 -18.0107 -20.6201 SMD 2653000 -16.1326 -5.41695 -20.3993 0 0 -261.501 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2653000 -11498.4 -138.365 292.524 -138.365 -11730.6 3.48362 281.079 -11.7331 -13444.4 GPRESSURE: 2653000 541.15 -173.552 129.881 -136.352 301.426 117.362 82.1768 79.214 -1468.16 PRESSAVG: 2653000 520.473 76.5232 186.212 76.5232 698.821 -108.698 174.346 -122.546 -1277.43 GPRESSAVG: 2653000 523.779 77.5314 186.51 70.6732 700.691 -100.73 175.836 -131.566 -1279.14 TIMING: 2653000 CPU: 31967.1, 0.0228601/step Wall: 31967.1, 0.0228601/step, 29.2482 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2653000 6314.5361 12340.5484 5016.5619 233.3620 -113297.1968 919.1507 3.9723 0.0000 35330.8085 -53138.2567 309.5466 -88469.0652 -52947.5564 309.8825 -12224.4746 -208.5294 454479.6437 -19.3774 -18.2228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2653000 WRITING COORDINATES TO DCD FILE AT STEP 2653000 WRITING COORDINATES TO RESTART FILE AT STEP 2653000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2653000 FINISHED WRITING RESTART VELOCITIES SMD 2653100 -16.3068 -5.24969 -20.7145 0 0 -152.32 PRESSURE: 2653100 -11940.1 -201.549 309.919 -201.549 -11834.9 -160.348 315.725 -162.846 -13896.4 GPRESSURE: 2653100 127.308 -200.893 232.227 -336.53 267.119 -20.8157 297.747 -55.3264 -1483.82 PRESSAVG: 2653100 539.502 -37.4553 62.8567 -37.4553 769.706 -42.869 60.4346 -54.6608 -1286.29 GPRESSAVG: 2653100 542.893 -40.1036 59.7485 -25.9644 766.395 -47.7173 58.3121 -53.2579 -1275.53 ENERGY: 2653100 6340.2265 12277.3025 5071.4095 260.0269 -113284.3361 923.8869 3.1804 0.0000 35366.0646 -53042.2390 309.8555 -88408.3035 -52854.4215 309.4969 -12557.0988 -363.1325 455091.0754 7.6381 11.2534 SMD 2653200 -16.4507 -5.14532 -20.5085 0 0 -224.228 PRESSURE: 2653200 -11712.8 -38.3012 19.668 -38.3012 -11519.5 -169.373 24.6221 -163.548 -13789.9 GPRESSURE: 2653200 630.063 17.6807 85.629 75.2687 808.927 -142.917 -13.7823 -194.743 -1409.22 PRESSAVG: 2653200 601.501 39.8417 40.8863 39.8417 698.006 -59.4788 47.9039 -57.2219 -1203.3 GPRESSAVG: 2653200 603.24 35.3874 45.7184 27.8187 707.256 -70.0791 49.9938 -47.4105 -1210.32 ENERGY: 2653200 6377.8028 12302.0960 5087.0932 252.6237 -113390.6636 1028.7968 4.4857 0.0000 35248.5462 -53089.2193 308.8258 -88337.7655 -52902.6592 309.2259 -12340.7242 9.9234 454330.8212 32.0707 33.3923 SMD 2653300 -16.2477 -5.66557 -20.7039 0 0 -156.711 PRESSURE: 2653300 -11615.7 223.193 248.678 223.193 -11492.2 -313.935 253.679 -315.231 -13052.9 GPRESSURE: 2653300 612.863 231.214 211.102 30.5555 625.959 -206.539 108.467 -193.245 -1115.25 PRESSAVG: 2653300 604.523 99.757 18.0844 99.757 633.133 -98.1114 23.8304 -93.0666 -1232.3 GPRESSAVG: 2653300 595.124 99.3545 12.2035 110.626 636.191 -88.3883 22.4564 -105.843 -1233.21 ENERGY: 2653300 6311.2103 12275.7786 5115.4047 244.7638 -113333.4917 1009.3309 4.0672 0.0000 35357.7883 -53015.1479 309.7830 -88372.9362 -52827.0264 309.4265 -12053.5809 41.1891 454251.5886 1.7842 -0.6312 SMD 2653400 -16.0158 -5.56138 -20.9193 0 0 -82.218 PRESSURE: 2653400 -11646.5 108.989 257.424 108.989 -11305.3 -611.682 257.106 -622.213 -13183 GPRESSURE: 2653400 508.658 -211.877 101.083 -204.383 694.406 -292.492 158.649 -258.895 -1369.48 PRESSAVG: 2653400 569.596 -9.86453 102.674 -9.86453 681.558 -198.317 105.154 -203.34 -1313.56 GPRESSAVG: 2653400 573.81 -9.02267 99.9772 -12.9991 675.251 -199.606 109.329 -201.915 -1320.91 ENERGY: 2653400 6401.2472 12224.7786 5050.5471 250.6214 -113322.2817 1049.9771 2.5039 0.0000 35412.7127 -52929.8937 310.2642 -88342.6065 -52737.8598 310.1137 -12044.9422 -55.4717 454511.6322 -20.8017 -23.9510 SMD 2653500 -16.0585 -5.38613 -20.6081 0 0 -190.674 PRESSURE: 2653500 -11343 86.6459 116.658 86.6459 -11529.5 -252.233 111.298 -266.73 -13076.8 GPRESSURE: 2653500 716.57 36.5582 267.064 -86.4731 772.682 -65.1377 115.708 -134.819 -875.097 PRESSAVG: 2653500 599.836 68.7299 86.0877 68.7299 650.23 -138.322 83.8172 -148.69 -1252.4 GPRESSAVG: 2653500 603.857 81.4281 85.4775 63.4264 650.165 -140.025 94.4062 -145.68 -1249.44 ENERGY: 2653500 6419.7947 12307.2400 5075.3468 271.9487 -113079.1256 993.6138 3.5872 0.0000 35061.3523 -52946.2421 307.1858 -88007.5945 -52759.0816 310.1740 -11983.1215 204.7182 455743.7498 -0.7763 1.5274 SMD 2653600 -16.1936 -6.07786 -20.8029 0 0 -123.374 PRESSURE: 2653600 -11822.2 -0.108884 255.499 -0.108884 -11376.1 -362.401 245.105 -369.819 -12623.1 GPRESSURE: 2653600 399.298 142.818 327.936 164.041 922.616 -50.5001 346.989 -153.59 -666.173 PRESSAVG: 2653600 545.959 21.002 73.9563 21.002 530.842 -139.729 66.8118 -149.006 -1199.81 GPRESSAVG: 2653600 542.798 14.7733 67.2343 21.5257 529.602 -135.376 62.2152 -145.179 -1189.75 ENERGY: 2653600 6457.6510 12343.6777 5041.8049 251.7068 -113516.9385 1371.1764 2.2145 0.0000 35156.4727 -52892.2347 308.0191 -88048.7073 -52710.4274 309.1378 -11940.4780 218.5803 454571.3396 -41.0029 -39.1182 SMD 2653700 -16.2706 -6.39195 -21.2609 0 -0 35.3847 PRESSURE: 2653700 -11554.6 221.649 15.7405 221.649 -12006.3 -402.265 13.4079 -412.998 -13786.1 GPRESSURE: 2653700 540.385 194.035 -75.2014 225.273 528.956 -207.553 -103.198 -224.007 -1477.36 PRESSAVG: 2653700 582.244 43.6679 55.7351 43.6679 648.949 -207.1 50.1736 -219.674 -1198.54 GPRESSAVG: 2653700 585.845 38.7185 66.7107 51.8698 651.77 -199.891 48.1231 -225.1 -1203.06 ENERGY: 2653700 6510.2020 12232.0045 5074.5409 233.5958 -113343.4318 1062.6969 1.8388 0.0000 35332.4446 -52896.1084 309.5609 -88228.5530 -52711.8543 310.1434 -12448.9654 -136.0061 454714.4754 10.8842 11.5177 SMD 2653800 -16.0233 -6.11288 -21.0541 0 0 -36.7738 PRESSURE: 2653800 -12125.4 118.786 196.362 118.786 -12202.8 -331.264 190.78 -336.938 -13551.7 GPRESSURE: 2653800 368.781 161.961 208.549 49.1687 396.662 -170.586 153.978 3.62262 -1170.78 PRESSAVG: 2653800 617.847 2.40706 -75.2824 2.40706 652.403 -150.665 -81.9651 -156.98 -1253 GPRESSAVG: 2653800 612.833 13.9746 -66.5638 -8.0748 659.032 -164.359 -82.4265 -158.594 -1248.9 ENERGY: 2653800 6415.7741 12316.4156 5001.8069 261.6595 -113428.4486 1069.2972 2.3322 0.0000 35372.1607 -52989.0024 309.9089 -88361.1630 -52804.0372 310.6418 -12626.6184 -135.1119 453825.6535 5.7508 7.6536 SMD 2653900 -15.9501 -5.52196 -21.0294 0 0 -45.7308 PRESSURE: 2653900 -12274.5 -225.6 102.87 -225.6 -10977.9 -349.677 93.2651 -355.755 -12858.1 GPRESSURE: 2653900 328.477 -81.5189 126.274 -40.3617 1145.59 -333.741 268.713 -265.095 -820.14 PRESSAVG: 2653900 483.522 23.729 -80.8815 23.729 647.348 -150.026 -87.3831 -156.997 -1093.09 GPRESSAVG: 2653900 477.999 21.8202 -81.0387 34.557 641.389 -155.841 -89.1077 -149.551 -1095.11 ENERGY: 2653900 6315.8587 12246.6353 5038.2756 272.6629 -113166.9548 1086.0698 2.1543 0.0000 35164.6992 -53040.5990 308.0912 -88205.2982 -52852.5653 309.8021 -12036.8396 217.9763 454437.3359 12.5943 8.0930 SMD 2654000 -16.3998 -5.80225 -20.9984 0 0 -56.8391 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2654000 -11792.3 -106.289 -3.03833 -106.289 -11933.3 -152.933 -10.146 -158.415 -13396.6 GPRESSURE: 2654000 559.915 102.653 -5.84681 -94.7441 570.075 -109.532 45.5824 -258.411 -1458.25 PRESSAVG: 2654000 459.37 46.2107 17.0794 46.2107 762.092 -34.8465 11.9765 -40.3169 -1216.16 GPRESSAVG: 2654000 464.037 37.1524 9.12223 42.0303 758.995 -26.7904 11.5381 -47.7749 -1225.71 TIMING: 2654000 CPU: 31990, 0.022925/step Wall: 31990, 0.022925/step, 29.3249 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2654000 6388.0417 12177.1320 5067.7107 242.4455 -113533.8375 1299.5147 2.3135 0.0000 35356.2356 -53000.4439 309.7693 -88356.6794 -52820.0754 309.4875 -12374.0555 -109.4208 454259.7619 1.7670 -0.8928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2654000 WRITING COORDINATES TO DCD FILE AT STEP 2654000 WRITING COORDINATES TO RESTART FILE AT STEP 2654000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2654000 FINISHED WRITING RESTART VELOCITIES SMD 2654100 -16.5555 -5.82455 -20.924 0 0 -83.0334 PRESSURE: 2654100 -11834.4 -184.012 -141.19 -184.012 -11583.3 -199.028 -149.932 -205.634 -13130 GPRESSURE: 2654100 151.73 74.8381 4.98621 64.7002 915.581 -248.099 -38.7012 -136.243 -1019.77 PRESSAVG: 2654100 438.713 -6.194 -42.2316 -6.194 677.964 -51.0333 -49.0802 -56.1061 -1075.77 GPRESSAVG: 2654100 436.86 -6.137 -49.3238 -11.7202 682.303 -50.8807 -43.0318 -53.9948 -1066.15 ENERGY: 2654100 6472.3566 12236.0775 5064.3407 254.1378 -113513.0721 1227.7815 1.7589 0.0000 35208.5645 -53048.0548 308.4755 -88256.6193 -52865.5159 309.9121 -12182.5761 15.8483 454439.3557 13.6349 17.6710 SMD 2654200 -16.2992 -5.21116 -20.738 0 0 -148.001 PRESSURE: 2654200 -11339.5 -159.044 -124.192 -159.044 -11036.2 517.345 -139.454 513.318 -12624.7 GPRESSURE: 2654200 819.896 -126.027 -90.9309 -64.3471 1269.36 325.102 -62.5121 324.203 -781.601 PRESSAVG: 2654200 392.723 64.6562 -138.484 64.6562 753.795 -43.4735 -150.875 -51.2084 -1079.93 GPRESSAVG: 2654200 394.835 60.2538 -130.166 71.5568 757.22 -37.9929 -151.078 -53.8896 -1088.09 ENERGY: 2654200 6305.0546 12176.1583 5068.7751 263.0802 -113645.6129 1438.8001 2.6373 0.0000 35304.8967 -53086.2107 309.3195 -88391.1074 -52903.5180 309.7706 -11666.7821 435.8849 454489.0098 22.1957 21.3228 SMD 2654300 -16.1803 -5.04158 -21.0463 0 0 -41.236 PRESSURE: 2654300 -11885.7 -286.14 254.57 -286.14 -12109.2 172.466 245.707 177.503 -13716.8 GPRESSURE: 2654300 398.403 96.8412 73.6886 -126.13 341.585 -22.0373 97.0954 -60.9259 -1443.7 PRESSAVG: 2654300 571.811 36.2836 -48.0829 36.2836 709.283 38.1539 -60.1793 38.3063 -1334.77 GPRESSAVG: 2654300 579.795 44.076 -38.6073 34.4883 697.653 30.9487 -56.3725 42.8055 -1333.39 ENERGY: 2654300 6397.0440 12209.5381 5064.8871 253.3728 -113507.0750 1336.0134 2.1319 0.0000 35168.3616 -53075.7261 308.1233 -88244.0876 -52892.6927 309.4735 -12570.5320 -234.5704 454872.3460 -17.8928 -18.6459 SMD 2654400 -16.3951 -5.58932 -20.6625 0 0 -174.918 PRESSURE: 2654400 -11753 -229.118 10.5275 -229.118 -11649.6 -129.53 6.48133 -133.933 -13363.8 GPRESSURE: 2654400 518.716 -114.472 119.463 -142.688 716.817 -303.256 122.753 -100.912 -975.753 PRESSAVG: 2654400 571.42 -33.3 -33.3958 -33.3 668.474 -56.1369 -40.105 -54.9157 -1138.24 GPRESSAVG: 2654400 561.746 -36.8428 -46.2432 -41.4759 680.535 -50.9636 -46.7438 -62.2485 -1133.84 ENERGY: 2654400 6381.4329 12152.9825 5020.9966 241.2794 -113141.4882 934.8585 1.6243 0.0000 35327.2323 -53081.0817 309.5152 -88408.3140 -52891.3648 308.8929 -12255.4681 86.5934 455197.3910 33.8830 36.1481 SMD 2654500 -16.7965 -5.62128 -20.348 0 0 -284.508 PRESSURE: 2654500 -12008.4 -19.359 128.373 -19.359 -11912.6 -216.961 123.539 -227.197 -13647.4 GPRESSURE: 2654500 103.505 -83.9595 101.051 -101.009 425.024 -323.551 58.3966 -231.782 -1590.67 PRESSAVG: 2654500 541.092 -45.5605 -95.8598 -45.5605 655.45 -97.466 -100.755 -106.622 -1133.11 GPRESSAVG: 2654500 539.582 -40.9402 -90.8909 -43.0595 641.028 -100.723 -104.142 -101.108 -1132.72 ENERGY: 2654500 6337.3942 12323.2379 5002.7142 234.2310 -113289.0716 1076.3530 2.6767 0.0000 35187.8301 -53124.6345 308.2939 -88312.4646 -52945.3931 308.5622 -12522.7935 -354.0461 455440.6851 21.1448 15.9619 SMD 2654600 -16.6139 -5.08617 -21.0495 0 0 -41.1736 PRESSURE: 2654600 -12147.4 193.96 -217.259 193.96 -12029.6 34.1379 -225.729 38.3096 -13359.9 GPRESSURE: 2654600 301.243 114.394 -73.1307 16.3722 577.687 149.811 -92.9228 19.0945 -1278.79 PRESSAVG: 2654600 560.016 16.6121 -151.211 16.6121 640.143 -136.93 -160.661 -138.74 -1250.4 GPRESSAVG: 2654600 561.561 22.1479 -148.728 20.305 644.593 -135.34 -153.604 -143.238 -1245.58 ENERGY: 2654600 6416.7476 12253.2040 5041.6509 241.9856 -113607.1397 1259.1925 1.2008 0.0000 35234.8971 -53158.2614 308.7063 -88393.1585 -52977.8854 309.2804 -12512.3244 -133.2850 455318.2051 -16.7459 -13.1428 SMD 2654700 -16.3552 -5.62465 -20.9463 0 0 -77.3645 PRESSURE: 2654700 -11887.8 197.653 -261.593 197.653 -11768.7 -410.218 -265.32 -411.699 -13158.2 GPRESSURE: 2654700 465.236 -21.1287 -110.873 151.332 303.521 -300.961 -113.04 -106.719 -1277.13 PRESSAVG: 2654700 629.808 96.5377 -155.144 96.5377 691.255 -75.1218 -160.085 -72.466 -1260.95 GPRESSAVG: 2654700 636.193 85.5282 -157.892 104.481 684.479 -77.0212 -170.21 -66.5777 -1269.37 ENERGY: 2654700 6387.3907 12236.6370 5022.3262 250.6409 -113243.6318 947.6528 2.1027 0.0000 35235.4449 -53161.4365 308.7111 -88396.8814 -52967.9399 309.6243 -12271.5728 -169.4566 454527.5102 20.0370 17.1021 SMD 2654800 -16.5207 -5.81643 -20.6753 0 0 -171.85 PRESSURE: 2654800 -11580.7 -142.707 -404.403 -142.707 -11532.3 35.6689 -403.116 25.4892 -12983.3 GPRESSURE: 2654800 629.532 -171.846 -154.092 -82.7376 628.448 98.9613 -77.9385 -20.275 -977.999 PRESSAVG: 2654800 523.147 70.6162 -106.826 70.6162 527.077 -1.56745 -107.738 -4.38697 -1155.83 GPRESSAVG: 2654800 521.616 72.5529 -103.407 67.1836 523.204 -13.4742 -99.458 0.275278 -1148.42 ENERGY: 2654800 6270.0963 12318.8262 5014.1949 238.2486 -113391.2803 1116.2895 2.4327 0.0000 35246.5064 -53184.6857 308.8080 -88431.1921 -52998.3795 308.8980 -12032.0927 93.3271 454182.5469 -35.2007 -34.5319 SMD 2654900 -16.0231 -5.32482 -20.6274 0 0 -188.856 PRESSURE: 2654900 -11338.8 130.252 -392.716 130.252 -10895.2 -85.2974 -389.083 -90.7354 -12512.5 GPRESSURE: 2654900 1044.11 115.592 -252.034 208.536 1395.94 -25.9808 -209.053 -86.5564 -432.57 PRESSAVG: 2654900 558.521 70.3637 -96.4974 70.3637 581.241 -88.2651 -90.7242 -95.0672 -1117.74 GPRESSAVG: 2654900 557.296 84.4423 -96.1826 66.1666 594.617 -77.818 -92.2312 -101.59 -1116.05 ENERGY: 2654900 6276.9185 12255.2212 4995.9775 266.4088 -113185.9986 998.4558 3.1506 0.0000 35106.8585 -53283.0076 307.5845 -88389.8661 -53098.9126 308.7220 -11582.1711 669.1624 453893.9286 7.3418 11.9537 SMD 2655000 -16.0701 -5.14625 -20.8177 0 0 -123.077 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2655000 -11639.6 -1.42836 -264.91 -1.42836 -11547.1 -140.87 -262.114 -135.646 -14086.3 GPRESSURE: 2655000 469.309 -20.466 -63.6742 -59.5764 477.452 -115.713 -279.632 -67.0592 -1737.6 PRESSAVG: 2655000 603.594 65.8345 -174.627 65.8345 713.544 -78.9579 -171.972 -81.1034 -1212.05 GPRESSAVG: 2655000 597.091 49.2056 -174.657 68.2345 715.574 -78.6223 -180.086 -89.3648 -1211.22 TIMING: 2655000 CPU: 32012.8, 0.0228452/step Wall: 32012.8, 0.0228452/step, 29.2165 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2655000 6307.4012 12302.1942 5048.7311 254.1668 -113060.5618 731.7965 2.0193 0.0000 35048.3796 -53365.8731 307.0721 -88414.2527 -53175.2091 307.8872 -12424.3170 -263.6142 455037.4505 35.0301 33.8140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2655000 WRITING COORDINATES TO DCD FILE AT STEP 2655000 WRITING COORDINATES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART VELOCITIES SMD 2655100 -16.1377 -5.04429 -20.719 0 0 -157.721 PRESSURE: 2655100 -11243.7 -248.501 428.972 -248.501 -11913.3 -179.368 441.479 -177.031 -13505.1 GPRESSURE: 2655100 700.634 -256.705 336.027 -349.571 615.931 -239.329 206.66 -40.4704 -1179.99 PRESSAVG: 2655100 481.368 -94.1193 -64.5036 -94.1193 744.712 -147.35 -59.9034 -145.341 -1226.16 GPRESSAVG: 2655100 482.192 -91.0843 -67.0609 -92.6892 744.877 -140.144 -57.9908 -140.99 -1230.3 ENERGY: 2655100 6439.1580 12227.0666 5080.8699 257.8097 -113280.1262 1028.3061 1.6049 0.0000 34935.0539 -53310.2570 306.0792 -88245.3108 -53129.0407 307.5937 -12220.7214 45.5262 454214.4281 -0.0276 -1.0769 SMD 2655200 -16.3649 -5.19017 -20.5478 0 0 -217.534 PRESSURE: 2655200 -11747.1 -95.9435 5.24318 -95.9435 -11695.7 -359.635 17.7188 -357.864 -13561.4 GPRESSURE: 2655200 303.207 -51.8526 -82.7295 -32.5866 679.509 -164.808 131.102 -358.137 -1081.07 PRESSAVG: 2655200 584.036 -31.5901 -139.283 -31.5901 641.588 -199.272 -125.893 -194.989 -1205.12 GPRESSAVG: 2655200 583.445 -21.9323 -144.358 -36.6925 642.836 -213.569 -120.929 -182.982 -1208.6 ENERGY: 2655200 6339.9735 12180.4450 5059.9791 237.8703 -113212.9179 1083.3577 1.4060 0.0000 34878.7246 -53431.1617 305.5857 -88309.8863 -53248.8830 307.4494 -12334.7361 -32.7858 455320.8284 6.8335 5.8941 LDB: ============= START OF LOAD BALANCING ============== 32025 LDB: ============== END OF LOAD BALANCING =============== 32025 SMD 2655300 -16.6801 -5.17373 -20.8615 0 0 -108.921 PRESSURE: 2655300 -11801.5 -258.19 -412.598 -258.19 -11517.7 -269.313 -405.57 -266.197 -13522.9 GPRESSURE: 2655300 399.27 -70.5839 -344.88 -216.696 602.074 -347.591 -383.869 -82.5601 -1294.12 PRESSAVG: 2655300 543.209 -35.2803 -157.877 -35.2803 635.65 -133.453 -148.923 -128.874 -1145.41 GPRESSAVG: 2655300 547.723 -50.2472 -151.187 -24.9456 628.344 -116.835 -152.793 -136.638 -1155.44 ENERGY: 2655300 6419.3942 12242.3009 5031.2784 255.2417 -113386.3330 1043.4155 1.9996 0.0000 35014.3829 -53378.3199 306.7742 -88392.7028 -53189.9497 307.6770 -12280.7085 -97.5927 455538.2044 11.1501 6.8750 LDB: ============= START OF LOAD BALANCING ============== 32027.3 LDB: TIME 32027.3 LOAD: AVG 1.50592 MAX 1.54087 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22397 LDB: TIME 32027.3 LOAD: AVG 1.50592 MAX 1.54087 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22397 LDB: ============== END OF LOAD BALANCING =============== 32027.3 SMD 2655400 -16.6056 -5.46922 -21.0121 0 0 -56.9505 PRESSURE: 2655400 -11255.7 -179.517 135.643 -179.517 -10626.3 -146.815 139.105 -150.785 -13591.3 GPRESSURE: 2655400 699.698 48.7393 238.286 -15.3007 1195.57 -237.896 180.103 -15.1827 -1238.01 PRESSAVG: 2655400 526.575 -54.8716 -40.7025 -54.8716 698.138 -189.222 -35.1461 -189.642 -1242.44 GPRESSAVG: 2655400 533.875 -44.9956 -44.3858 -68.3604 695.78 -189.786 -40.7713 -180.218 -1242.83 ENERGY: 2655400 6339.8975 12203.2233 5022.1310 252.2055 -113550.5292 1140.1932 2.2249 0.0000 35104.4801 -53486.1737 307.5636 -88590.6538 -53302.5781 308.4448 -11824.3988 219.0861 453984.1391 -5.9104 -4.3932 SMD 2655500 -15.9877 -5.35071 -20.9528 0 0 -77.8959 PRESSURE: 2655500 -11735.9 -29.1715 -195.324 -29.1715 -11701.9 -210.822 -193.791 -213.247 -13478.1 GPRESSURE: 2655500 109.927 90.9013 -9.55811 -110.793 278.198 -127.648 56.9579 -231.042 -1480.21 PRESSAVG: 2655500 513.925 -33.424 26.6464 -33.424 665.645 -154.032 31.3575 -159.033 -1200.71 GPRESSAVG: 2655500 509.785 -34.2784 30.6173 -28.1406 662.995 -162.959 35.2049 -164.755 -1186.96 ENERGY: 2655500 6450.1668 12231.1107 4978.8350 266.7480 -113329.8574 879.9186 1.9202 0.0000 35103.8616 -53417.2964 307.5582 -88521.1580 -53236.1683 307.7309 -12305.2969 -364.0268 454811.1815 -7.0458 -4.7277 SMD 2655600 -16.0141 -5.28596 -21.0536 0 0 -43.21 PRESSURE: 2655600 -11811.9 107.047 186.559 107.047 -11373.5 -63.4797 180.535 -64.3871 -13397.4 GPRESSURE: 2655600 610.091 148.045 163.766 34.5934 872.342 -8.64461 334.41 -68.7997 -1309.22 PRESSAVG: 2655600 553.805 -36.7705 65.2199 -36.7705 653.311 -104.548 63.5153 -105.523 -1189.15 GPRESSAVG: 2655600 557.318 -31.5925 55.3646 -41.188 662.595 -100.911 85.4971 -113.16 -1199.46 ENERGY: 2655600 6386.6634 12132.7656 5016.4111 256.8744 -113384.3793 1063.1541 1.8663 0.0000 35084.5430 -53442.1015 307.3889 -88526.6445 -53252.3840 308.1059 -12194.2437 57.7386 454344.7617 5.9896 6.8163 SMD 2655700 -15.9775 -5.26959 -20.9475 0 0 -80.4373 PRESSURE: 2655700 -11520 -130.068 133.155 -130.068 -12140.4 -213.972 130.769 -200.769 -13829.7 GPRESSURE: 2655700 695.074 -172.321 245.941 -53.6834 422.947 -124.381 -41.5288 -147.57 -1194.23 PRESSAVG: 2655700 618.252 -45.8193 70.9401 -45.8193 594.708 -116.529 69.6385 -109.008 -1272.8 GPRESSAVG: 2655700 611.329 -55.005 77.9485 -42.6485 595.413 -116.911 58.3011 -106.375 -1266.58 ENERGY: 2655700 6390.0710 12310.9966 4981.9042 268.4141 -113514.8575 1013.6085 1.3075 0.0000 35122.0279 -53426.5278 307.7174 -88548.5556 -53241.3295 307.9156 -12496.7035 -25.4032 453942.5636 -19.9465 -19.9455 SMD 2655800 -16.0379 -5.44539 -20.638 0 0 -188.3 PRESSURE: 2655800 -11342.8 2.5097 28.1764 2.5097 -11806.5 -364.642 23.7864 -351.344 -13332.4 GPRESSURE: 2655800 649.745 31.3503 -143.081 -101.452 583.522 -387.466 -228.217 -394.628 -1101.83 PRESSAVG: 2655800 750.204 0.460536 24.6096 0.460536 600.109 -128.073 20.5248 -114.059 -1445.8 GPRESSAVG: 2655800 740.874 5.98019 22.4658 -3.38318 604.966 -127.185 13.9304 -112.874 -1443.88 ENERGY: 2655800 6342.9091 12377.7323 5028.9156 255.6166 -113530.8541 1180.6335 1.2712 0.0000 35013.0936 -53330.6821 306.7630 -88343.7757 -53143.4728 307.9641 -12160.5627 43.8108 454961.0070 -31.8304 -32.6805 SMD 2655900 -15.9093 -5.12476 -20.6767 0 0 -175.206 PRESSURE: 2655900 -11862.6 250.357 390.608 250.357 -12027.4 52.2116 390.112 58.6103 -12858.8 GPRESSURE: 2655900 261.725 126.662 183.766 16.7719 277.866 -61.8532 213.321 -187.431 -1062.27 PRESSAVG: 2655900 683.886 -3.24694 59.5225 -3.24694 661.957 -101.162 57.4707 -94.873 -1250.32 GPRESSAVG: 2655900 695.676 -12.9938 62.7776 -3.48959 647.954 -100.5 61.7205 -89.1209 -1255.91 ENERGY: 2655900 6362.9408 12242.3281 4987.9313 245.1626 -113168.4115 858.0559 1.1451 0.0000 35224.9638 -53245.8840 308.6192 -88470.8478 -53063.5088 308.2063 -12249.5945 -174.2275 455885.6020 31.8398 29.2391 SMD 2656000 -15.577 -5.44398 -20.8356 0 0 -120.329 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2656000 -11909.5 381.433 190.973 381.433 -11697.4 -53.0034 181.326 -50.7531 -13913.3 GPRESSURE: 2656000 242.3 351.557 318.498 357.031 736.94 -54.7824 194.523 -66.9665 -1675.04 PRESSAVG: 2656000 611.212 -4.93387 101.934 -4.93387 568.654 -174.448 96.0917 -169.565 -1288.87 GPRESSAVG: 2656000 618.239 2.04584 97.7989 3.01086 575.49 -179.724 102.178 -171.261 -1292.18 TIMING: 2656000 CPU: 32035.8, 0.0229266/step Wall: 32035.8, 0.0229266/step, 29.3143 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2656000 6467.9810 12235.6023 5022.0697 232.3199 -113529.9775 1124.0225 0.9151 0.0000 35109.4336 -53337.6333 307.6070 -88447.0670 -53156.0470 308.5516 -12506.7250 -231.9346 455024.7805 -36.3358 -32.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2656000 WRITING COORDINATES TO DCD FILE AT STEP 2656000 WRITING COORDINATES TO RESTART FILE AT STEP 2656000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2656000 FINISHED WRITING RESTART VELOCITIES SMD 2656100 -15.9976 -5.40887 -21.4293 0 -0 85.5682 PRESSURE: 2656100 -10671.8 227.692 116.801 227.692 -11370.5 -184.443 106.254 -178.153 -13108.4 GPRESSURE: 2656100 1295.86 79.6641 55.9493 -76.9289 793.316 -78.4555 54.5029 -121.612 -960.262 PRESSAVG: 2656100 789.137 0.24908 109.819 0.24908 664.294 -150.012 101.018 -145.547 -1407.25 GPRESSAVG: 2656100 779.05 -6.9148 119.12 0.190405 667.629 -145.709 88.6895 -144.934 -1401.17 ENERGY: 2656100 6388.0131 12319.2492 5021.7294 248.5759 -113696.1156 1187.8584 1.8665 0.0000 35244.8264 -53283.9967 308.7932 -88528.8231 -53097.1137 308.9683 -11716.8875 376.3065 454269.0334 15.3942 15.1701 SMD 2656200 -16.1907 -5.20572 -21.6008 0 -0 144.788 PRESSURE: 2656200 -11445.9 188.443 236.666 188.443 -11742.2 -168.663 232.126 -158.28 -13401.1 GPRESSURE: 2656200 801.323 -65.0441 43.1037 -142.841 507.134 -210.863 250.939 40.9168 -1269.03 PRESSAVG: 2656200 687.374 36.1383 19.5739 36.1383 756.125 -85.0626 11.2064 -80.3743 -1387.14 GPRESSAVG: 2656200 691.29 42.4119 9.18624 27.9339 754.218 -81.0229 19.2319 -83.4729 -1390.77 ENERGY: 2656200 6414.3157 12225.3313 5048.8136 273.2407 -113735.8905 1165.1771 2.4148 0.0000 35205.7956 -53400.8017 308.4513 -88606.5972 -53216.6814 308.7552 -12196.4279 13.1409 453828.1005 18.7853 18.2464 SMD 2656300 -16.1733 -5.91522 -21.5842 0 -0 138.663 PRESSURE: 2656300 -11806 460.472 -32.561 460.472 -11554.3 -89.6762 -41.4271 -66.9217 -13019.3 GPRESSURE: 2656300 698.383 253.981 -33.7732 268.8 947.921 -137.214 66.8709 -189.831 -1086.24 PRESSAVG: 2656300 585.394 -31.3792 72.0428 -31.3792 472.02 -200.65 65.1848 -182.342 -1183.8 GPRESSAVG: 2656300 592.23 -36.8584 83.5365 -17.4891 476.695 -203.336 59.4844 -181.473 -1181.72 ENERGY: 2656300 6401.0137 12329.9717 5063.0068 240.0188 -113635.0222 1312.8449 2.5416 0.0000 34896.1416 -53389.4832 305.7383 -88285.6248 -53215.6318 308.8289 -12126.5448 186.6882 454666.9467 -42.1298 -37.5984 SMD 2656400 -15.8252 -6.24207 -21.1709 0 0 -5.2587 PRESSURE: 2656400 -12136.2 202.468 246.601 202.468 -12170 -364.764 230.107 -350.107 -13883 GPRESSURE: 2656400 144.844 47.7344 319.891 -33.3462 352.926 -323.785 297.258 -469.334 -1757.65 PRESSAVG: 2656400 564.111 65.9341 35.9787 65.9341 629.76 -165.716 22.8428 -146.391 -1154.87 GPRESSAVG: 2656400 557.738 69.8161 24.7922 58.9835 628.765 -169.292 24.4739 -139.683 -1160.14 ENERGY: 2656400 6416.2974 12297.9835 5013.8538 251.7417 -113404.9452 1054.3088 2.9454 0.0000 35120.3636 -53247.4510 307.7028 -88367.8146 -53059.1473 308.4128 -12729.7239 -419.9591 454503.3368 13.0020 8.7870 SMD 2656500 -15.4778 -6.47885 -21.3542 0 -0 58.0988 PRESSURE: 2656500 -12221.6 -77.153 -105.084 -77.153 -11923.7 -369.376 -118.428 -370.705 -13559.1 GPRESSURE: 2656500 405.397 -150.235 76.0516 -17.4585 481.271 -245.73 100.662 -177.707 -1265.89 PRESSAVG: 2656500 520.87 48.9653 5.66552 48.9653 659.095 -266.38 -10.4376 -264.013 -1211.59 GPRESSAVG: 2656500 521.13 47.3586 8.86954 51.0267 654.251 -271.408 -9.69986 -267.508 -1203.93 ENERGY: 2656500 6447.9897 12212.9193 5060.8302 256.5985 -113600.0239 1064.1733 2.0448 0.0000 35300.7186 -53254.7496 309.2829 -88555.4682 -53070.2913 308.6058 -12568.1417 -126.4091 454163.5273 -10.5423 -9.5179 SMD 2656600 -15.667 -6.09925 -21.6095 0 -0 146.419 PRESSURE: 2656600 -12196.8 -31.1721 84.7963 -31.1721 -11545.7 -438.58 71.585 -443.297 -12676.9 GPRESSURE: 2656600 472.257 -84.7488 7.22426 47.3935 859.858 -368.694 101.383 -237.718 -557.155 PRESSAVG: 2656600 557.469 -34.6266 112.68 -34.6266 659.898 -219.941 100.702 -224.406 -1237.02 GPRESSAVG: 2656600 562.082 -31.8557 112.78 -44.5361 658.993 -212.784 91.6773 -221.358 -1235.13 ENERGY: 2656600 6299.6015 12242.5734 5079.5649 242.4079 -113887.5024 1323.4410 1.3592 0.0000 35485.9354 -53212.6191 310.9057 -88698.5545 -53021.5575 309.1979 -12139.8107 258.3202 455094.5782 -6.5507 -4.6844 SMD 2656700 -15.5993 -5.76201 -22.0317 0 -0 292.736 PRESSURE: 2656700 -12028.5 14.3913 223.385 14.3913 -11941.9 -100.86 212.908 -96.241 -13074.8 GPRESSURE: 2656700 246.465 -30.7339 185.075 101.896 436.105 -181.278 41.4185 -144.166 -1155.74 PRESSAVG: 2656700 531.378 33.3307 132.316 33.3307 628.979 -121.716 118.547 -119.415 -1178.33 GPRESSAVG: 2656700 530.194 27.0098 127.786 32.7175 636.093 -122.167 134.042 -119.299 -1187.78 ENERGY: 2656700 6408.5520 12304.3055 4993.4639 253.6408 -113580.8362 1190.5286 1.3863 0.0000 35166.4292 -53262.5299 308.1064 -88428.9591 -53083.1848 308.4842 -12348.3860 -157.7236 455293.4283 -5.9911 -7.1635 SMD 2656800 -16.1169 -5.5793 -21.0235 0 0 -57.8457 PRESSURE: 2656800 -12165 146.569 8.76126 146.569 -12339.9 -59.8653 1.3608 -41.2071 -13307.2 GPRESSURE: 2656800 181.064 130.098 292.979 131.033 448.487 -94.7001 123.577 -154.001 -1278.18 PRESSAVG: 2656800 639.791 161.572 7.50731 161.572 611.897 -64.9837 0.924988 -52.078 -1141.73 GPRESSAVG: 2656800 637.129 154.346 24.3454 179.115 607.336 -58.5063 -12.5065 -64.0656 -1135.3 ENERGY: 2656800 6379.4353 12360.6011 4990.0683 243.8430 -113819.8311 1225.3750 2.5466 0.0000 35312.7023 -53305.2595 309.3879 -88617.9618 -53118.9664 309.1622 -12604.0562 -216.2081 454551.5736 36.6532 36.3873 SMD 2656900 -16.2598 -5.37344 -21.0057 0 0 -64.3791 PRESSURE: 2656900 -11587.4 52.9792 295.12 52.9792 -11764 -174.844 285.529 -167.034 -13207 GPRESSURE: 2656900 868.059 -22.6337 240.948 115.673 760.874 -122.205 174.211 -78.0168 -1171.26 PRESSAVG: 2656900 674.54 103.382 -86.1014 103.382 579.797 -24.4305 -96.205 -11.4147 -1210.85 GPRESSAVG: 2656900 672.861 122.115 -100.948 89.3193 576.644 -31.3313 -81.2766 -8.28609 -1201.3 ENERGY: 2656900 6394.6603 12296.5382 5032.5714 234.4124 -113527.3840 1151.1431 2.0708 0.0000 35163.2917 -53252.6961 308.0789 -88415.9878 -53068.8288 309.1202 -12186.1632 152.5568 454883.3428 14.4941 16.0669 SMD 2657000 -16.4402 -5.0574 -21.2884 0 -0 33.4881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2657000 -11676.5 308.474 -300.38 308.474 -11565.8 -105.428 -302.786 -110.742 -13777.5 GPRESSURE: 2657000 313.693 127.667 -173.713 279.516 549.984 18.5066 -78.1571 -144.285 -1688.56 PRESSAVG: 2657000 638.121 11.4971 113.647 11.4971 669.746 -101.101 108.909 -101.512 -1224.85 GPRESSAVG: 2657000 634 8.81355 114.712 14.5564 665.254 -105.379 87.9754 -95.1054 -1234.27 TIMING: 2657000 CPU: 32058.7, 0.0229576/step Wall: 32058.7, 0.0229576/step, 29.3475 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2657000 6344.8910 12351.8560 4992.8916 236.4357 -113379.3953 1094.0885 0.9309 0.0000 35091.6259 -53266.6757 307.4510 -88358.3016 -53081.5425 308.8632 -12339.9351 -274.9618 455779.5871 27.6711 21.6621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2657000 WRITING COORDINATES TO DCD FILE AT STEP 2657000 WRITING COORDINATES TO RESTART FILE AT STEP 2657000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2657000 FINISHED WRITING RESTART VELOCITIES SMD 2657100 -16.5821 -5.39108 -21.6267 0 -0 150.668 PRESSURE: 2657100 -11934.6 305.174 97.8043 305.174 -11295.8 -303.747 86.0075 -311.204 -12876.2 GPRESSURE: 2657100 618.375 70.2222 60.5 106.128 1109.25 -23.8115 281.422 -223.314 -905.254 PRESSAVG: 2657100 524.557 98.9908 74.343 98.9908 637.565 -130.349 66.9416 -137.733 -1176.15 GPRESSAVG: 2657100 527.537 88.364 74.1598 95.5324 652.241 -122.685 79.1164 -141.273 -1177.1 ENERGY: 2657100 6342.0121 12358.4292 5010.7210 237.4532 -113730.3876 1411.5474 1.6837 0.0000 35008.4899 -53360.0511 306.7226 -88368.5410 -53178.8521 308.6686 -12035.5265 274.1234 455018.4308 -4.6754 0.8940 SMD 2657200 -15.9135 -5.96102 -21.896 0 -0 243.863 PRESSURE: 2657200 -11957.8 131.166 -20.0213 131.166 -11864.3 -350.694 -39.265 -350.837 -13708 GPRESSURE: 2657200 401.078 29.157 9.38204 -28.6945 336.587 -228.529 51.1408 -253.561 -1568.78 PRESSAVG: 2657200 529.396 77.6943 8.9787 77.6943 587.236 -168.558 -4.25929 -174.105 -1141.01 GPRESSAVG: 2657200 532.166 86.7653 15.0058 83.1717 588.661 -175.096 -2.82714 -174.313 -1141.17 ENERGY: 2657200 6416.2420 12320.0045 5013.6540 225.8423 -113655.5188 1063.1722 1.6500 0.0000 35192.5630 -53422.3908 308.3353 -88614.9538 -53239.8069 309.2607 -12510.0595 -277.0367 455009.4476 -8.1246 -6.7823 SMD 2657300 -15.5682 -6.35588 -22.0699 0 -0 303.949 PRESSURE: 2657300 -11581 447.412 208.292 447.412 -11996 58.6443 198.178 58.621 -13153.6 GPRESSURE: 2657300 762.915 140.647 150.49 237.402 440.677 13.3382 114.868 107.291 -967.025 PRESSAVG: 2657300 522.399 84.8209 109.412 84.8209 604.9 -100.343 93.6542 -100.182 -1077.96 GPRESSAVG: 2657300 522.09 88.4065 107.221 83.0374 599.163 -99.6067 97.7413 -101.319 -1081.02 ENERGY: 2657300 6299.4050 12238.3474 5046.3058 264.5788 -113658.1370 1246.5236 1.0718 0.0000 35122.1826 -53439.7220 307.7187 -88561.9046 -53254.0655 308.9219 -12243.5273 78.8560 455451.2742 16.4471 13.4114 SMD 2657400 -16.3075 -6.19193 -21.4618 0 -0 92.3337 PRESSURE: 2657400 -11284.4 26.9203 -298.524 26.9203 -12069.7 107.79 -300.97 121.503 -13327.4 GPRESSURE: 2657400 743.538 -190.578 -310.457 -21.6647 530.325 119.353 -179.059 242.326 -1300.79 PRESSAVG: 2657400 710.338 116.703 -6.26334 116.703 527.482 -53.397 -14.1618 -44.5177 -1207.28 GPRESSAVG: 2657400 707.705 111.677 2.59449 116.456 531.66 -50.7483 -27.5508 -43.1932 -1203.8 ENERGY: 2657400 6390.1962 12325.1066 5066.1659 237.7892 -113764.0253 1232.0851 1.6228 0.0000 35074.6461 -53436.4133 307.3022 -88511.0594 -53257.8355 308.3509 -12227.1605 -8.9774 455241.9480 10.1793 11.8551 SMD 2657500 -16.4226 -5.73584 -21.4693 0 -0 94.5935 PRESSURE: 2657500 -11344.5 131.099 -120.449 131.099 -11771.5 -135.787 -130.562 -121.465 -12875.5 GPRESSURE: 2657500 746.437 -48.4118 -181.87 -29.5736 506.272 -178.541 -158.119 -144.514 -1129.64 PRESSAVG: 2657500 601.636 33.5396 62.7247 33.5396 583.158 -132.377 57.4406 -121.531 -1234.61 GPRESSAVG: 2657500 602.197 34.3008 53.7751 29.2895 577.036 -129.395 67.4987 -129.086 -1242.13 ENERGY: 2657500 6333.7346 12127.0317 4996.3796 244.4574 -113553.1187 1185.3250 2.6800 0.0000 35230.5490 -53432.9613 308.6682 -88663.5103 -53247.6466 308.1909 -11997.1697 41.0238 455483.2289 -16.6049 -20.9666 SMD 2657600 -15.6609 -5.51855 -21.3956 0 -0 68.6357 PRESSURE: 2657600 -11413.5 155.799 -346.593 155.799 -12256.3 -158.451 -366.115 -153.13 -13401.9 GPRESSURE: 2657600 711.739 222.74 -281.454 219.508 411.371 -36.6155 -170.749 -166.476 -1172.69 PRESSAVG: 2657600 634.472 127.804 -32.9762 127.804 565.28 -64.151 -48.6059 -53.578 -1166.99 GPRESSAVG: 2657600 627.569 127.127 -36.0869 138.93 570.424 -68.0614 -52.8168 -49.6151 -1161.04 ENERGY: 2657600 6304.0361 12319.6439 4997.1390 249.8302 -113672.3068 1224.4529 3.4065 0.0000 35156.7698 -53417.0284 308.0218 -88573.7982 -53229.3079 308.3145 -12357.2192 -16.5278 455581.8368 10.9203 12.3175 SMD 2657700 -15.5274 -5.7199 -21.4389 0 -0 83.3304 PRESSURE: 2657700 -11373.1 354.105 -61.4885 354.105 -11765.5 -75.0647 -85.3929 -69.3767 -13734.3 GPRESSURE: 2657700 424.689 261.582 -186.673 318.533 626.252 -94.214 25.6571 -99.9989 -1381.27 PRESSAVG: 2657700 616.575 105.494 -49.4806 105.494 737.427 -50.2883 -66.7249 -45.0441 -1330.24 GPRESSAVG: 2657700 625.806 114.519 -48.9881 101.127 728.76 -51.6023 -51.671 -43.3342 -1322.23 ENERGY: 2657700 6354.5090 12232.4635 5096.4505 256.2771 -113790.9154 1332.9935 2.7776 0.0000 35154.2857 -53361.1584 308.0000 -88515.4441 -53176.8049 308.2559 -12290.9512 -110.1093 455488.3585 7.9190 10.7793 SMD 2657800 -16.1339 -5.64021 -21.1841 0 0 -5.53064 PRESSURE: 2657800 -11212.5 -9.85762 230.969 -9.85762 -11518.8 42.1535 222.592 37.7681 -13227.6 GPRESSURE: 2657800 893.888 -123.374 258.379 120.59 833.983 62.6133 47.876 86.1152 -991.378 PRESSAVG: 2657800 711.353 131.864 55.2846 131.864 556.195 -52.3013 38.3846 -48.907 -1155 GPRESSAVG: 2657800 710.575 115.071 53.0884 133.527 562.066 -52.3038 23.7445 -38.1969 -1171.19 ENERGY: 2657800 6332.8738 12100.6806 5079.3443 255.4159 -113746.4852 1289.3235 1.6943 0.0000 35215.5183 -53471.6345 308.5365 -88687.1528 -53281.7091 308.2426 -11986.2794 245.4976 456141.3254 37.5156 33.8167 SMD 2657900 -16.3784 -5.136 -21.3542 0 -0 53.2342 PRESSURE: 2657900 -11638.3 -4.10018 208.626 -4.10018 -11596.3 -294.226 195.902 -299.049 -12955.3 GPRESSURE: 2657900 717.515 26.4829 243.351 -45.1281 885.402 -41.0959 279.477 -257.397 -687.077 PRESSAVG: 2657900 622.341 61.452 73.6974 61.452 523.795 -100.198 62.7561 -104.657 -1150.42 GPRESSAVG: 2657900 622.489 57.8088 78.1217 51.5626 517.908 -90.8574 59.9885 -110.654 -1142.72 ENERGY: 2657900 6358.9982 12160.3688 5084.6965 244.7733 -113886.9405 1314.3013 0.7911 0.0000 35314.8939 -53408.1173 309.4071 -88723.0113 -53218.8863 308.6678 -12063.3015 305.2800 455517.2763 -1.4288 -0.7746 SMD 2658000 -16.5912 -5.5789 -21.3792 0 -0 61.5496 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2658000 -11011.7 191.925 250.883 191.925 -11712.7 -322.855 241.063 -337.939 -12706.1 GPRESSURE: 2658000 951.669 37.5388 178.721 72.1162 274.542 -117.422 222.11 -140.215 -709.287 PRESSAVG: 2658000 545.848 97.2649 15.4024 97.2649 571.075 -67.1076 5.72633 -76.4606 -1095.97 GPRESSAVG: 2658000 543.634 109.262 2.03977 101.744 569.149 -85.7977 12.1972 -68.7842 -1097.54 TIMING: 2658000 CPU: 32081.7, 0.0229671/step Wall: 32081.7, 0.0229671/step, 29.3533 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2658000 6349.5855 12145.0278 5002.3873 222.1867 -113639.1861 1283.4336 2.0107 0.0000 35201.1282 -53433.4261 308.4104 -88634.5544 -53243.9050 308.0964 -11810.1598 172.3079 455560.9532 6.9853 5.0802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2658000 WRITING COORDINATES TO DCD FILE AT STEP 2658000 WRITING COORDINATES TO RESTART FILE AT STEP 2658000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2658000 FINISHED WRITING RESTART VELOCITIES SMD 2658100 -16.3371 -5.96875 -21.2484 0 -0 15.7578 PRESSURE: 2658100 -11863.6 705.446 536.107 705.446 -11960.8 165.008 521.81 153.021 -13304.8 GPRESSURE: 2658100 396.176 407.565 357.914 368.542 3.82775 66.2805 352.798 199.887 -1432.11 PRESSAVG: 2658100 510.798 83.6944 -44.6235 83.6944 620.894 -10.36 -54.5802 -23.2442 -1088.96 GPRESSAVG: 2658100 507.864 89.3804 -40.114 71.9776 623.68 -5.06778 -60.4682 -23.3592 -1094.19 ENERGY: 2658100 6390.5663 12242.5565 5066.1930 238.2387 -113658.0502 1156.0322 1.3984 0.0000 35182.5226 -53380.5424 308.2474 -88563.0649 -53194.9978 308.1657 -12376.3844 -344.0351 456150.3632 14.2428 12.4513 SMD 2658200 -16.3649 -6.19749 -21.0205 0 0 -63.7623 PRESSURE: 2658200 -12131.5 73.0722 417.146 73.0722 -11265.8 -25.0537 404.505 -23.8275 -12961.7 GPRESSURE: 2658200 435.794 -71.7381 331.36 -64.1127 886.891 4.26328 275.586 -165.608 -937.528 PRESSAVG: 2658200 547.958 83.153 44.525 83.153 602.381 -105.805 31.3209 -110.893 -1170.94 GPRESSAVG: 2658200 547.47 77.4842 51.3634 100.468 608.551 -93.9909 34.2013 -117.097 -1162.71 ENERGY: 2658200 6354.4429 12256.9139 5006.3935 245.0566 -113911.8361 1419.9270 0.7205 0.0000 35296.3417 -53332.0401 309.2446 -88628.3818 -53141.2162 308.9929 -12119.6647 128.3855 454150.1183 -6.8665 -2.2283 SMD 2658300 -16.2518 -5.93893 -21.325 0 -0 41.6751 PRESSURE: 2658300 -11678.5 329.276 117.688 329.276 -11918.5 -534.573 113.956 -520.708 -13145.4 GPRESSURE: 2658300 475.602 65.3332 10.6108 180.474 322.075 -410.017 37.6216 -279.029 -1099.84 PRESSAVG: 2658300 664.684 47.5924 -35.9242 47.5924 646.712 -107.598 -43.6765 -100.032 -1216.5 GPRESSAVG: 2658300 663.048 48.5825 -36.4017 42.8647 654.113 -106.222 -43.7342 -112.705 -1218.61 ENERGY: 2658300 6353.0864 12185.8082 5037.5461 250.2112 -113646.8363 1196.0166 0.8940 0.0000 35233.7897 -53389.4841 308.6966 -88623.2738 -53202.1888 308.7948 -12247.4874 -100.7210 455559.9765 31.6329 32.8500 SMD 2658400 -16.309 -5.89901 -21.2668 0 -0 21.1211 PRESSURE: 2658400 -11525.5 266.089 -97.6822 266.089 -12117.6 -219.205 -104.911 -209.966 -13524.5 GPRESSURE: 2658400 647.87 100.767 176.362 42.6265 525.801 -111.826 -53.097 -51.7113 -1039.9 PRESSAVG: 2658400 562.435 133.465 12.5891 133.465 643.719 -155.816 9.16904 -145.221 -1173.85 GPRESSAVG: 2658400 566.289 134.372 18.1905 135.161 645.845 -159.509 6.98253 -134.571 -1178.6 ENERGY: 2658400 6290.6899 12195.9609 5089.4717 256.9548 -113596.7357 1243.0877 0.6390 0.0000 35151.7700 -53368.1618 307.9779 -88519.9318 -53182.0502 308.3282 -12389.1990 44.5906 455831.1216 10.7692 11.1788 SMD 2658500 -16.2697 -5.66063 -21.3059 0 -0 34.3696 PRESSURE: 2658500 -11685.4 -96.4207 85.4013 -96.4207 -12545.8 -199.106 74.7057 -197.108 -14342.5 GPRESSURE: 2658500 556.413 -2.37348 150.73 -66.7478 213.177 -322.024 185.232 -71.4451 -1863.22 PRESSAVG: 2658500 680.258 110.034 23.4432 110.034 636.888 -169.19 16.4266 -163.445 -1310.11 GPRESSAVG: 2658500 677.446 108.731 25.3425 110.902 619.334 -183.741 20.1698 -155.378 -1306.28 ENERGY: 2658500 6390.1786 12223.3465 5115.6954 257.0090 -113402.0936 928.3398 1.3021 0.0000 35201.8487 -53284.3734 308.4167 -88486.2221 -53098.8966 308.0589 -12857.9095 -364.5431 455215.4367 2.3451 -3.1652 SMD 2658600 -16.0859 -5.78396 -21.3025 0 -0 32.8367 PRESSURE: 2658600 -11124.4 247.122 -257.187 247.122 -11552.4 -170.147 -271.616 -160.65 -13533.3 GPRESSURE: 2658600 850.43 201.096 -15.7187 135.93 756.095 -168.452 -245.733 -169.944 -1253.82 PRESSAVG: 2658600 772.769 76.6534 -82.3028 76.6534 588.071 -107.636 -94.4212 -102.431 -1218.44 GPRESSAVG: 2658600 770.999 73.9142 -96.6715 81.0386 586.256 -106.251 -89.8975 -106.279 -1222.26 ENERGY: 2658600 6372.8841 12276.5372 5036.4890 244.8764 -113675.3938 1320.1542 1.9728 0.0000 35176.7649 -53245.7152 308.1969 -88422.4801 -53060.3310 308.5689 -12070.0204 117.5674 454499.2245 47.4663 44.9988 SMD 2658700 -15.9409 -5.69928 -21.1959 0 0 -4.53449 PRESSURE: 2658700 -10942.8 198.459 -94.0058 198.459 -10812.3 -333.722 -109.619 -320.33 -12349.9 GPRESSURE: 2658700 1026.96 204.601 -126.087 95.3987 1413.67 -222.574 0.619043 -244.444 -355.934 PRESSAVG: 2658700 585.324 88.5934 130.857 88.5934 515.507 -160.983 113.512 -147.39 -1121.33 GPRESSAVG: 2658700 576.03 90.0055 133.735 83.9236 515.176 -142.067 111.446 -145.286 -1120.46 ENERGY: 2658700 6316.3094 12192.4124 5053.1696 260.8532 -113698.0023 1341.8405 3.1687 0.0000 35259.2214 -53271.0271 308.9194 -88530.2485 -53084.5667 308.7232 -11368.3546 694.8975 453988.9725 -6.8314 -9.7499 SMD 2658800 -15.9812 -5.36397 -21.1532 0 0 -19.7385 PRESSURE: 2658800 -11039.6 300.527 -417.187 300.527 -12023.1 -202.027 -428.688 -187.718 -12540.5 GPRESSURE: 2658800 763.311 241.31 -221.94 37.1008 320.399 -179.296 -270.119 -30.2105 -671.151 PRESSAVG: 2658800 618.746 28.1978 -9.4204 28.1978 409.369 -164.487 -22.9508 -150.009 -1117.48 GPRESSAVG: 2658800 633.739 30.9609 -5.35262 29.3994 405.156 -165.709 -25.8165 -159.127 -1116.78 ENERGY: 2658800 6406.1655 12263.8634 4954.0297 243.3597 -113654.1020 1197.8138 3.0272 0.0000 35225.7068 -53360.1359 308.6257 -88585.8427 -53176.8176 308.5803 -11867.7324 137.5199 453664.7261 -29.7867 -25.9614 SMD 2658900 -16.0767 -5.75563 -20.9053 0 0 -106.182 PRESSURE: 2658900 -11156.2 49.07 -187.64 49.07 -11244.8 -136.883 -196.548 -124.355 -12954.8 GPRESSURE: 2658900 648.295 19.2469 -64.0569 96.9776 562.826 -61.3641 -25.8992 0.826317 -1131.77 PRESSAVG: 2658900 653.632 20.6276 -33.2549 20.6276 573.547 -60.0897 -43.6299 -44.2736 -1200.67 GPRESSAVG: 2658900 655.193 15.8571 -34.7662 13.3979 584.609 -62.1491 -38.5114 -47.9936 -1198.06 ENERGY: 2658900 6365.7177 12228.9876 5046.0809 233.2638 -113567.2473 1204.0619 2.6245 0.0000 35103.7202 -53382.7907 307.5570 -88486.5110 -53190.0777 308.8071 -11785.2669 26.4513 454734.7097 8.8367 13.9154 SMD 2659000 -16.0504 -6.25509 -20.8905 0 0 -111.671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2659000 -11877.6 66.3404 -530.892 66.3404 -11895.8 4.61779 -535.416 19.8798 -13398.6 GPRESSURE: 2659000 583.077 232.604 -220.964 149.768 409.107 12.6155 -233.783 -199.833 -1317.56 PRESSAVG: 2659000 598.939 -106.166 26.2142 -106.166 650.922 -138.033 18.6145 -125.321 -1165.79 GPRESSAVG: 2659000 605.983 -97.7684 24.3462 -102.937 656.399 -137.377 7.15657 -111.965 -1168.52 TIMING: 2659000 CPU: 32105, 0.0233286/step Wall: 32105, 0.0233286/step, 29.8088 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2659000 6376.8348 12252.7209 4988.4971 255.3571 -113657.3756 1118.1946 1.8922 0.0000 35183.2795 -53480.5995 308.2540 -88663.8790 -53298.7797 307.9956 -12390.6768 -108.4583 454653.8272 28.0231 31.2890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2659000 WRITING COORDINATES TO DCD FILE AT STEP 2659000 WRITING COORDINATES TO RESTART FILE AT STEP 2659000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2659000 FINISHED WRITING RESTART VELOCITIES SMD 2659100 -15.9868 -6.42513 -21.4644 0 -0 87.3432 PRESSURE: 2659100 -12242.4 -548.157 -291.225 -548.157 -12403.1 -231.397 -299.955 -216.468 -14088.2 GPRESSURE: 2659100 297.084 -522.411 -102.725 -382.916 384.635 -70.8928 -117.396 -246.209 -1595.04 PRESSAVG: 2659100 594.255 -17.2893 -10.3706 -17.2893 576.734 -35.8223 -17.1679 -21.0401 -1185.53 GPRESSAVG: 2659100 589.567 -19.2935 -8.18575 -20.9439 578.504 -44.3777 -12.5406 -25.52 -1184.89 ENERGY: 2659100 6337.0808 12158.9018 5022.8781 254.7475 -113265.6694 818.7103 2.4751 0.0000 35083.0916 -53587.7842 307.3762 -88670.8758 -53405.4849 308.2281 -12911.2613 -304.4403 454647.8991 -4.8474 -5.6072 SMD 2659200 -16.0066 -6.12851 -21.7892 0 -0 199.833 PRESSURE: 2659200 -12016 -450.423 -163.017 -450.423 -11933.5 -400.676 -182.775 -391.631 -13247.5 GPRESSURE: 2659200 537.167 -312.91 -265.895 -8.50502 681.212 -230.52 -252.457 -148.531 -1247.55 PRESSAVG: 2659200 501.79 -36.6836 -22.4513 -36.6836 635.556 -118.22 -36.5332 -104.321 -1194.28 GPRESSAVG: 2659200 501.624 -40.0997 -22.5546 -29.1417 633.363 -116.268 -47.2348 -101.723 -1193.75 ENERGY: 2659200 6349.4273 12427.3962 5011.5628 239.1038 -113675.6922 1241.9567 3.2059 0.0000 34896.5521 -53506.4874 305.7419 -88403.0395 -53321.7319 307.9017 -12399.0070 -9.7234 454152.6775 -18.9783 -19.5884 LDB: ============= START OF LOAD BALANCING ============== 32117.2 LDB: ============== END OF LOAD BALANCING =============== 32117.2 SMD 2659300 -16.1654 -6.50921 -21.4457 0 -0 80.1385 PRESSURE: 2659300 -12070.7 -220.212 -216.585 -220.212 -11807.1 -176.081 -230.712 -170.166 -13521.7 GPRESSURE: 2659300 933.64 -76.7689 -136.08 -289.97 802.107 -133.003 89.8354 -269.979 -1037.77 PRESSAVG: 2659300 514.343 -32.909 -76.1273 -32.909 618.383 -129.076 -93.1793 -119.237 -1157.29 GPRESSAVG: 2659300 513.11 -39.3241 -77.3637 -29.541 612.604 -131.588 -71.1882 -116.804 -1158.82 ENERGY: 2659300 6380.3527 12384.0821 5012.3521 243.4015 -113625.6757 1226.0989 1.7831 0.0000 34894.8102 -53482.7951 305.7266 -88377.6053 -53295.8849 307.3075 -12466.4706 232.6594 454388.9238 -8.1875 -11.0339 LDB: ============= START OF LOAD BALANCING ============== 32119.5 LDB: TIME 32119.5 LOAD: AVG 1.51176 MAX 1.55457 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23086 LDB: TIME 32119.5 LOAD: AVG 1.51176 MAX 1.55457 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23086 LDB: ============== END OF LOAD BALANCING =============== 32119.5 SMD 2659400 -16.2466 -5.79413 -21.1117 0 0 -36.223 PRESSURE: 2659400 -12370.7 311.472 -78.1927 311.472 -11936.1 -163.714 -91.1184 -158.593 -13231.7 GPRESSURE: 2659400 410.035 397.655 -107.309 271.68 318.886 -348.45 -137.606 -226.627 -1283.32 PRESSAVG: 2659400 510.171 9.57144 -21.2544 9.57144 710.156 -117.078 -34.1918 -113.082 -1205.28 GPRESSAVG: 2659400 513.32 8.67017 -24.6793 -5.19199 691.826 -117.635 -30.8099 -112.75 -1203.97 ENERGY: 2659400 6347.2611 12213.5503 5056.3293 244.2409 -113562.0319 1050.6762 2.1223 0.0000 35151.2613 -53496.5905 307.9735 -88647.8517 -53315.5921 307.4347 -12512.8450 -184.7990 454221.5744 5.0156 0.3918 SMD 2659500 -16.5523 -5.68162 -20.8915 0 0 -113.087 PRESSURE: 2659500 -11466.7 -258.131 174.181 -258.131 -11349.4 37.7164 168.175 42.2186 -13437.4 GPRESSURE: 2659500 782.477 -463.514 28.0014 -211.606 791.246 33.9295 146.466 -20.6569 -1447.67 PRESSAVG: 2659500 493.445 -95.9334 -51.8166 -95.9334 638.037 -32.6458 -61.0203 -26.235 -1104.74 GPRESSAVG: 2659500 479.423 -94.4539 -42.7347 -87.0393 650.077 -25.8525 -73.3005 -38.5656 -1108.55 ENERGY: 2659500 6344.2303 12317.1400 5011.1144 235.1047 -113483.8197 1121.6363 1.5567 0.0000 35002.6156 -53450.4218 306.6711 -88453.0374 -53267.9751 308.5210 -12084.5078 42.0185 454493.7644 8.9155 6.9835 SMD 2659600 -16.5137 -5.24833 -21.3028 0 -0 29.4537 PRESSURE: 2659600 -11810 54.6699 -145.595 54.6699 -11185.8 -202.533 -160.388 -196.037 -12876.1 GPRESSURE: 2659600 615.73 -106.805 -58.5753 -152.395 689.869 -116.75 203.711 -166.292 -1064.68 PRESSAVG: 2659600 465.333 -135.28 -49.7454 -135.28 654.42 -106.023 -59.7638 -103.142 -1123.92 GPRESSAVG: 2659600 469.367 -122.989 -45.7859 -135.611 653.538 -110.485 -54.3787 -99.3964 -1116.61 ENERGY: 2659600 6409.6792 12218.9932 5029.4792 245.5120 -113593.4180 1166.8023 2.6263 0.0000 35133.2190 -53387.1068 307.8154 -88520.3258 -53203.2779 307.8067 -11957.3016 80.3065 454895.9149 -1.3905 2.0977 SMD 2659700 -16.4768 -5.53289 -21.7117 0 -0 171.173 PRESSURE: 2659700 -11971.4 115.475 -225.842 115.475 -11235.5 -94.5373 -250.315 -94.3793 -13468.4 GPRESSURE: 2659700 231.048 -43.2948 111.694 46.1512 351.514 -41.7794 -77.8696 72.1782 -1217.98 PRESSAVG: 2659700 516.059 -43.7917 -28.8561 -43.7917 650.528 -144.468 -50.2401 -142.936 -1185.06 GPRESSAVG: 2659700 520.221 -50.6776 -33.2852 -46.8773 651.618 -140.322 -49.9759 -130.259 -1190.87 ENERGY: 2659700 6296.3856 12363.4535 5009.8966 258.3139 -113206.3474 838.6629 3.7012 0.0000 35008.4354 -53427.4982 306.7221 -88435.9336 -53240.6807 308.0736 -12225.1073 -211.8046 454915.3196 -6.1570 -6.3447 SMD 2659800 -16.291 -6.34738 -21.2649 0 -0 15.606 PRESSURE: 2659800 -11440.5 142.371 -116.018 142.371 -11301.7 117.503 -141.93 111.112 -13066.5 GPRESSURE: 2659800 698.8 -78.6551 -73.722 51.1947 628.401 80.4461 -122.389 99.4975 -896.219 PRESSAVG: 2659800 418.81 42.002 -40.2529 42.002 724.737 -172.324 -64.1818 -173.274 -1099.9 GPRESSAVG: 2659800 419.69 31.8078 -41.6147 51.0291 731.248 -172.067 -68.7597 -186.634 -1103.01 ENERGY: 2659800 6292.7515 12234.6533 5001.0049 235.8604 -113742.4109 1334.4564 4.2143 0.0000 35123.6979 -53515.7722 307.7320 -88639.4701 -53325.3477 308.2128 -11936.2350 143.6607 456070.7846 14.5477 15.9775 SMD 2659900 -16.1678 -6.3639 -20.9633 0 0 -89.5292 PRESSURE: 2659900 -12058.3 13.9929 -33.2094 13.9929 -10973.3 -386.708 -50.9646 -391.752 -12904.4 GPRESSURE: 2659900 395.548 -25.1471 -135.114 -2.06454 871.353 -360.33 168.651 -268.954 -914.472 PRESSAVG: 2659900 376.922 -17.4573 -88.3156 -17.4573 605.547 -82.5784 -108.746 -87.6004 -1016.76 GPRESSAVG: 2659900 380.063 -0.265738 -86.9639 -25.6271 606.94 -78.7624 -107.291 -89.1108 -1012.3 ENERGY: 2659900 6382.0237 12148.1027 5008.2059 249.5606 -113534.9620 1210.6246 3.3859 0.0000 35079.1828 -53453.8758 307.3420 -88533.0586 -53269.2388 307.6565 -11978.6928 117.4766 455057.3523 -11.4294 -8.4311 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2660000 -16.6054 -5.76422 -21.2062 0 0 -5.488 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2660000 -11440.3 81.9267 -332.286 81.9267 -11385.6 -3.51185 -346.54 -10.2827 -13197.5 GPRESSURE: 2660000 796.718 68.4522 -198.866 -63.5239 677.518 69.5909 -135.265 50.0061 -1156.72 PRESSAVG: 2660000 576.556 56.3424 -48.666 56.3424 674.673 -47.0021 -65.74 -56.2123 -1220.84 GPRESSAVG: 2660000 576.872 44.2138 -49.8592 61.5466 673.981 -50.5829 -56.173 -50.7452 -1220.41 TIMING: 2660000 CPU: 32127.9, 0.0229389/step Wall: 32127.9, 0.0229389/step, 29.3044 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660000 6425.6547 12102.6655 5007.2879 243.9043 -113596.9547 1291.9123 3.3632 0.0000 35140.0120 -53382.1546 307.8749 -88522.1666 -53196.4578 307.8266 -12007.7966 105.8390 455042.5674 10.1284 10.1481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2660000 WRITING COORDINATES TO DCD FILE AT STEP 2660000 WRITING COORDINATES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART VELOCITIES SMD 2660100 -16.8683 -5.39958 -22.0136 0 -0 274.658 PRESSURE: 2660100 -11970.8 91.8106 56.8412 91.8106 -11265.2 -308.682 36.8116 -319.718 -13470.9 GPRESSURE: 2660100 415.765 -84.7248 -154.838 64.6886 647.143 -141.106 225.404 -282.42 -1255.2 PRESSAVG: 2660100 515.474 8.38016 -87.2265 8.38016 636.673 46.1433 -104.918 34.4115 -1183.42 GPRESSAVG: 2660100 518.234 20.3797 -88.1243 9.8385 632.393 48.8271 -116.73 38.126 -1184.64 ENERGY: 2660100 6276.0961 12326.5197 5028.9927 251.0184 -113425.5503 913.3225 3.1591 0.0000 35124.7809 -53501.6609 307.7415 -88626.4418 -53310.0430 307.7002 -12235.6439 -64.0988 454637.7670 -10.4243 -11.3373 SMD 2660200 -16.8713 -5.52901 -21.7353 0 -0 177.608 PRESSURE: 2660200 -12080.6 365.885 -157.497 365.885 -11792 -9.9813 -172.098 -18.0437 -14017.7 GPRESSURE: 2660200 416.173 231.445 35.5133 211.381 530.133 -161.286 11.9969 -150.079 -1609.55 PRESSAVG: 2660200 532.95 88.1367 89.6439 88.1367 737.205 -9.60868 74.4847 -19.6246 -1224.96 GPRESSAVG: 2660200 535.869 86.1013 87.9887 87.7679 740.934 -20.1244 78.1902 -24.3191 -1223.72 ENERGY: 2660200 6338.1280 12253.7607 5039.1398 243.1247 -113670.1120 1221.7302 1.9557 0.0000 35152.9518 -53419.3212 307.9883 -88572.2730 -53229.5092 307.7758 -12630.1172 -221.0799 454304.6188 15.0662 17.6933 SMD 2660300 -16.5303 -6.54635 -21.2379 0 -0 4.46691 PRESSURE: 2660300 -11364 -100.464 -216.519 -100.464 -11449.8 -73.6517 -220.435 -76.228 -14162.4 GPRESSURE: 2660300 787.02 -109.35 -98.8787 -86.2994 561.79 -147.8 -335.475 46.6443 -1615.74 PRESSAVG: 2660300 613.155 20.644 -65.5403 20.644 706.762 -1.51586 -77.1231 -9.075 -1234.59 GPRESSAVG: 2660300 604.519 21.4635 -76.6616 23.0963 696.682 0.0538523 -67.4049 -12.8046 -1233.64 ENERGY: 2660300 6389.6031 12426.7711 5029.8429 244.5263 -113560.8896 1058.1818 0.8490 0.0000 34942.1388 -53468.9766 306.1413 -88411.1154 -53289.7762 308.2908 -12325.4125 -88.9758 455197.3990 28.4416 22.5212 SMD 2660400 -15.948 -6.62443 -21.3262 0 -0 34.8158 PRESSURE: 2660400 -12149.7 -384.421 -89.6429 -384.421 -12190.9 -32.7336 -103.191 -39.2851 -13535.5 GPRESSURE: 2660400 377.022 -127.382 -13.3596 -10.2861 506.722 142.462 -13.9664 276.675 -1236.5 PRESSAVG: 2660400 571.211 -72.7291 49.512 -72.7291 584.228 54.9322 39.0897 49.0987 -1173.01 GPRESSAVG: 2660400 571.743 -79.887 56.3196 -72.4042 589.175 65.5006 33.6446 59.189 -1176.49 ENERGY: 2660400 6358.3594 12373.8700 5047.2762 264.1010 -113828.1895 1168.4585 0.9446 0.0000 35092.7017 -53522.4780 307.4604 -88615.1797 -53331.5598 308.5823 -12625.3747 -117.5855 454902.9975 -5.8552 -5.1891 SMD 2660500 -16.6784 -6.48671 -21.8519 0 -0 217.073 PRESSURE: 2660500 -11937.9 117.592 -165.828 117.592 -11099.7 -370.744 -176.396 -364.404 -13425.2 GPRESSURE: 2660500 394.499 61.8168 -33.7227 -21.4006 1140.77 -326.908 -156.143 -304.768 -1315.31 PRESSAVG: 2660500 512.283 3.44284 81.3267 3.44284 632.126 -62.1985 68.8192 -63.1436 -1193.99 GPRESSAVG: 2660500 517.32 2.38284 90.0869 4.39172 624.02 -74.8026 78.8897 -69.7428 -1191.4 ENERGY: 2660500 6317.2866 12165.6901 5041.5084 255.7250 -113757.4519 1296.1923 0.6014 0.0000 35121.4870 -53558.9612 307.7126 -88680.4482 -53371.2702 308.0083 -12154.2812 73.3191 454580.2417 -16.5274 -16.6882 SMD 2660600 -17.123 -6.51979 -22.1252 0 -0 311.673 PRESSURE: 2660600 -11368.8 218.226 -91.3189 218.226 -11157.3 -70.7523 -99.0199 -59.8458 -13272.6 GPRESSURE: 2660600 552.375 -7.90122 235.362 33.2954 796.409 85.1804 -111.43 216.878 -1257.66 PRESSAVG: 2660600 601.432 48.5997 -67.4721 48.5997 674.449 -12.0637 -78.0127 -4.54084 -1211.36 GPRESSAVG: 2660600 595.868 57.769 -70.9217 40.0111 681.176 -16.3673 -94.9714 -9.50959 -1213.45 ENERGY: 2660600 6318.8368 12274.1524 5025.3946 246.2177 -113442.8339 1049.8821 0.3292 0.0000 34892.3582 -53635.6629 305.7051 -88528.0211 -53452.5561 308.3391 -11932.9111 30.3754 455758.7971 21.5079 21.1970 SMD 2660700 -17.267 -6.81579 -21.8404 0 -0 212.403 PRESSURE: 2660700 -11521.9 314.115 192.532 314.115 -11442.9 334.446 181.503 338.56 -13239.7 GPRESSURE: 2660700 888.701 -18.2754 189.438 -22.9159 716.381 275.862 226.011 273.159 -1076.02 PRESSAVG: 2660700 615.549 154.964 50.447 154.964 656.083 -4.81744 40.4827 4.26819 -1303.28 GPRESSAVG: 2660700 613.646 144.488 50.4309 156.101 664.742 3.22865 40.6923 9.27881 -1297.26 ENERGY: 2660700 6331.6204 12228.1713 5061.5412 249.5981 -113568.9033 1123.3963 0.7413 0.0000 34963.5657 -53610.2690 306.3290 -88573.8347 -53429.5821 307.6179 -12068.1553 176.3545 455198.5199 -10.5505 -6.2901 SMD 2660800 -17.0231 -6.76389 -21.4096 0 -0 62.3792 PRESSURE: 2660800 -11932.2 474.79 201.935 474.79 -11227 263.559 191.978 268.157 -13626 GPRESSURE: 2660800 598.962 222.284 178.647 273.949 971.676 56.7156 189.482 258.424 -1301.28 PRESSAVG: 2660800 442.854 80.6757 83.469 80.6757 731.411 -21.6679 73.8908 -16.8562 -1125.95 GPRESSAVG: 2660800 455.118 85.7207 87.1678 90.0647 727.321 -12.2173 82.0929 -16.4717 -1130.05 ENERGY: 2660800 6364.6795 12371.3103 5060.2269 255.4530 -113598.3720 1203.5413 1.7409 0.0000 34799.2389 -53542.1812 304.8893 -88341.4201 -53361.6429 307.1800 -12261.7437 89.7851 455399.8976 16.1048 17.4615 SMD 2660900 -16.4762 -6.16787 -21.3646 0 -0 46.4267 PRESSURE: 2660900 -11851.9 200.867 -156.039 200.867 -12079.1 465.546 -163.658 458.013 -13794.8 GPRESSURE: 2660900 482.633 -3.49892 4.10798 147.527 284.503 158.435 -119.794 360.337 -1529.74 PRESSAVG: 2660900 566.983 142.855 65.46 142.855 769.011 56.4722 56.074 54.2136 -1237.72 GPRESSAVG: 2660900 558.809 137.108 59.9404 136.617 763.515 44.0267 46.4949 49.8631 -1241.19 ENERGY: 2660900 6405.5507 12254.2484 4995.6682 237.9508 -113374.8523 937.0073 1.7617 0.0000 34950.2400 -53592.4251 306.2123 -88542.6651 -53412.8510 306.6768 -12575.2680 -254.2005 454924.7651 32.7576 27.0457 SMD 2661000 -15.8557 -5.94624 -21.6468 0 -0 144.099 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2661000 -11684.5 18.0825 -764.938 18.0825 -11332.8 -127.091 -776.235 -122.909 -12805 GPRESSURE: 2661000 863.27 -81.1994 -532.112 -7.20322 892.849 -36.6305 -604.694 82.0136 -684.293 PRESSAVG: 2661000 536.665 92.2237 30.5646 92.2237 546.665 85.4047 19.9019 80.8467 -1085.3 GPRESSAVG: 2661000 535.588 90.9469 38.0467 87.3397 552.303 87.9966 26.7423 84.0619 -1087.68 TIMING: 2661000 CPU: 32150.8, 0.0228838/step Wall: 32150.8, 0.0228838/step, 29.2277 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2661000 6296.1005 12250.4990 5098.6050 236.0417 -113854.2445 1321.2410 1.7524 0.0000 35016.6802 -53633.3247 306.7944 -88650.0049 -53444.1811 307.2160 -11940.7635 357.2755 453833.4285 -0.6579 0.0695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2661000 WRITING COORDINATES TO DCD FILE AT STEP 2661000 WRITING COORDINATES TO RESTART FILE AT STEP 2661000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2661000 FINISHED WRITING RESTART VELOCITIES SMD 2661100 -16.4662 -6.32353 -21.6165 0 -0 133.237 PRESSURE: 2661100 -11613.3 97.1251 -77.3989 97.1251 -11623.9 -1.82407 -92.5514 12.1718 -14029.5 GPRESSURE: 2661100 453.049 130.154 -73.3431 54.7529 279.463 -12.858 -28.5163 178.707 -1872.86 PRESSAVG: 2661100 503.734 134.978 -21.0986 134.978 645.812 -75.6155 -33.6504 -67.7829 -1159.13 GPRESSAVG: 2661100 496.227 146.154 -17.0667 136.298 634.385 -80.8241 -38.5386 -61.1075 -1153.36 ENERGY: 2661100 6387.4960 12155.3749 5037.9450 245.9725 -113481.0969 1049.5768 2.1383 0.0000 35019.9537 -53582.6396 306.8231 -88602.5934 -53398.4991 307.3001 -12422.2142 -380.1172 456084.4066 -3.1938 -7.5835 SMD 2661200 -16.8744 -6.24269 -21.6689 0 -0 151.096 PRESSURE: 2661200 -11764.1 424.262 -176.289 424.262 -11623.7 76.9621 -186.78 94.8133 -13765.8 GPRESSURE: 2661200 445.672 340.698 -169.453 319.718 727.544 -23.5314 -110.055 -70.5106 -1628.72 PRESSAVG: 2661200 608.649 93.4416 68.8795 93.4416 605.852 6.05503 55.6929 23.7547 -1147.34 GPRESSAVG: 2661200 609.277 84.4917 67.0322 93.4699 622.162 6.80868 60.4911 29.7961 -1147.9 ENERGY: 2661200 6351.8444 12293.6174 5016.4695 249.3054 -113586.7439 1124.0452 1.5870 0.0000 35079.6587 -53470.2162 307.3462 -88549.8749 -53282.4894 307.4839 -12384.5314 -151.8338 455690.5568 22.3883 27.8451 SMD 2661300 -17.2431 -6.84696 -21.2118 0 0 -8.05938 PRESSURE: 2661300 -11320.2 304.482 -113.08 304.482 -11071 -60.9192 -125.078 -50.4594 -12888.7 GPRESSURE: 2661300 963.956 222.135 -4.99395 166.669 1214.81 -167.855 -43.9629 -193.474 -631.266 PRESSAVG: 2661300 560.979 145.068 43.5687 145.068 634.248 11.7517 32.7909 26.5282 -1071.52 GPRESSAVG: 2661300 568.097 143.284 43.1089 145.85 629.784 22.3764 35.6094 17.0562 -1062.7 ENERGY: 2661300 6364.8701 12260.6971 5067.7012 258.6893 -113893.3363 1431.5788 1.9160 0.0000 35029.2436 -53478.6401 306.9044 -88507.8836 -53298.0726 307.8588 -11759.9874 515.8323 454483.9357 41.2354 45.0610 SMD 2661400 -18.0688 -6.4397 -21.7222 0 -0 168.894 PRESSURE: 2661400 -12024.8 -32.388 473.447 -32.388 -12421.5 149.095 458.254 163.562 -14154.9 GPRESSURE: 2661400 314.915 -7.43566 393.128 -107.17 280.137 29.8431 389.73 82.9932 -1856.67 PRESSAVG: 2661400 428.52 32.5344 105.553 32.5344 603.53 -63.6505 91.5963 -51.135 -1162.9 GPRESSAVG: 2661400 425.496 38.1477 104.942 27.4158 595.724 -64.4584 79.9394 -39.981 -1164.59 ENERGY: 2661400 6428.6593 12214.8227 5055.0741 286.2154 -113618.4262 1315.4816 1.3245 0.0000 34795.7097 -53521.1389 304.8584 -88316.8487 -53349.1841 307.8975 -12867.0637 -420.5380 456164.5072 -43.6165 -47.7915 SMD 2661500 -18.3397 -6.29047 -22.137 0 -0 312.67 PRESSURE: 2661500 -11256.7 -103.251 -250.318 -103.251 -11238.3 29.6234 -273.371 37.3443 -12792.7 GPRESSURE: 2661500 1210.16 -6.80034 -315.731 -19.4279 1540.45 171.092 -106.906 -19.5163 -335.04 PRESSAVG: 2661500 572.73 50.3145 41.9764 50.3145 665.048 -34.9608 21.1337 -24.3613 -1143.77 GPRESSAVG: 2661500 569.855 55.8501 44.2788 54.6744 673.503 -35.711 29.6048 -41.7278 -1147.85 ENERGY: 2661500 6338.8934 11975.2371 5056.1088 257.6276 -113909.8425 1455.3838 1.3744 0.0000 35183.1364 -53642.0810 308.2528 -88825.2174 -53459.1897 306.9365 -11762.5390 805.1895 455062.5561 31.3363 31.8374 SMD 2661600 -17.9547 -6.36329 -21.4118 0 -0 60.3908 PRESSURE: 2661600 -12185.8 -365.368 265.853 -365.368 -11953.9 -331.423 249.06 -316.559 -13413 GPRESSURE: 2661600 186.309 -32.0039 99.1285 -213.55 457.861 -121.582 27.9319 -44.7965 -1254.96 PRESSAVG: 2661600 484.165 17.8086 64.2346 17.8086 638.885 85.8409 46.3471 95.98 -1069.5 GPRESSAVG: 2661600 479.217 9.19348 56.1944 27.201 635.353 88.4266 45.873 104.059 -1075.59 ENERGY: 2661600 6359.6859 12208.0750 5074.5376 267.2616 -113534.3669 1037.2114 1.6198 0.0000 35034.4296 -53551.5459 306.9499 -88585.9756 -53365.8385 307.0812 -12517.5512 -203.5951 454617.9969 17.8514 12.9944 SMD 2661700 -17.8087 -6.21166 -21.4658 0 -0 78.7847 PRESSURE: 2661700 -11541 73.08 291.775 73.08 -11282.9 -293.159 276.712 -271.949 -13115.3 GPRESSURE: 2661700 581.361 84.8784 251.612 -68.169 942.976 -338.373 215.592 -230.119 -961.852 PRESSAVG: 2661700 463.601 76.0384 24.4378 76.0384 688.408 -68.9264 8.7383 -51.263 -1123.57 GPRESSAVG: 2661700 469.981 83.6881 29.2387 72.7073 685.504 -72.2549 8.00004 -54.6752 -1124.4 ENERGY: 2661700 6210.8618 12216.6250 5057.9252 251.0110 -113693.6850 1273.3440 2.8578 0.0000 35107.4558 -53573.6043 307.5897 -88681.0601 -53387.9917 307.8672 -11979.7254 187.4953 453403.1369 9.4802 10.3629 SMD 2661800 -17.777 -5.98551 -21.4732 0 -0 81.0265 PRESSURE: 2661800 -11789.4 285.682 377.692 285.682 -11399.2 -23.1388 365.839 -14.5499 -13353.9 GPRESSURE: 2661800 402.011 345.634 50.6411 363.198 646.144 -74.0044 119.859 15.8306 -866.693 PRESSAVG: 2661800 534.678 169.471 22.5184 169.471 661.337 -110.091 8.37402 -95.7162 -1080.13 GPRESSAVG: 2661800 529.17 159.154 18.3297 166.301 654.691 -108.139 5.13074 -101.482 -1062 ENERGY: 2661800 6343.0557 12197.0193 5000.6694 260.0927 -113723.1728 1332.8748 0.8456 0.0000 34976.6627 -53611.9526 306.4438 -88588.6154 -53425.2676 306.6472 -12180.8063 60.4877 453763.3506 38.6271 40.6214 SMD 2661900 -17.3413 -6.14183 -21.8016 0 -0 194.743 PRESSURE: 2661900 -12162.6 -57.1808 -57.5152 -57.1808 -12121.2 -76.2224 -62.9155 -74.5302 -13464.7 GPRESSURE: 2661900 203.066 89.4737 -16.5016 68.6698 -85.111 -245.017 -28.0679 -144.667 -1214.19 PRESSAVG: 2661900 498.538 118.259 77.0864 118.259 617.208 16.9385 65.7763 21.2545 -1203.05 GPRESSAVG: 2661900 505.336 121.651 80.26 116.456 630.403 19.0727 67.781 27.8436 -1205.38 ENERGY: 2661900 6380.5208 12127.3520 5009.6362 257.3465 -113329.9779 913.7640 0.7397 0.0000 35100.6038 -53540.0149 307.5297 -88640.6187 -53353.7815 307.0291 -12582.8383 -365.4122 454364.2826 -29.1026 -23.2132 SMD 2662000 -17.0164 -6.16837 -21.4553 0 -0 74.0887 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2662000 -11592.4 24.12 137.302 24.12 -10948.2 -39.182 122.515 -32.5396 -13183 GPRESSURE: 2662000 962.028 123.462 127.143 -36.8073 1311.6 70.608 -4.81215 -62.9548 -891.393 PRESSAVG: 2662000 550.773 120.87 -26.0736 120.87 683.012 2.24474 -39.0171 6.24693 -1200.24 GPRESSAVG: 2662000 554.298 133.525 -29.9747 108.748 683.517 -6.83524 -45.3539 3.87889 -1206.44 TIMING: 2662000 CPU: 32173.7, 0.0228699/step Wall: 32173.7, 0.0228699/step, 29.2035 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2662000 6369.9894 12210.1501 5041.8218 239.2990 -114068.0896 1574.6745 1.2647 0.0000 35080.0918 -53550.7982 307.3499 -88630.8900 -53371.7187 307.8396 -11907.8692 460.7452 453684.6443 11.1819 10.4595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2662000 WRITING COORDINATES TO DCD FILE AT STEP 2662000 WRITING COORDINATES TO RESTART FILE AT STEP 2662000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2662000 FINISHED WRITING RESTART VELOCITIES SMD 2662100 -16.6453 -6.36006 -21.4793 0 -0 82.1027 PRESSURE: 2662100 -12365.8 118.057 -127.525 118.057 -12523.5 -249.864 -142.551 -245.426 -13499.4 GPRESSURE: 2662100 45.2974 286.083 127.248 -1.10381 221.689 -164.587 76.3284 -236.6 -1382.19 PRESSAVG: 2662100 548.878 94.0625 -41.1665 94.0625 643.311 48.9565 -55.5935 55.177 -1189.77 GPRESSAVG: 2662100 549.405 85.1349 -33.2063 95.5796 645.612 63.4636 -53.2095 55.2078 -1189.67 ENERGY: 2662100 6343.2906 12208.9601 5018.5178 243.4641 -113607.2912 1207.7457 1.3509 0.0000 34966.0916 -53617.8703 306.3511 -88583.9620 -53427.9325 307.5149 -12796.2250 -371.7356 455978.9279 0.8076 1.7815 SMD 2662200 -16.4953 -6.74811 -21.2683 0 -0 8.4314 PRESSURE: 2662200 -12452.4 -158.576 -182.528 -158.576 -11356.5 -521.594 -193.843 -502.551 -13474 GPRESSURE: 2662200 338.672 5.69865 -26.4622 137.626 815.45 -484.583 40.7182 -279.115 -1069.41 PRESSAVG: 2662200 624.337 144.782 65.3441 144.782 639.154 -182.244 53.444 -169.699 -1243.4 GPRESSAVG: 2662200 613.551 147.277 63.5004 156.604 647.098 -196.407 56.9275 -168.177 -1244 ENERGY: 2662200 6281.0997 12234.6149 5004.9695 261.9120 -113963.6513 1286.9178 1.3306 0.0000 35320.7355 -53572.0714 309.4583 -88892.8069 -53390.3774 307.5395 -12427.6499 28.2367 454698.1351 6.6962 5.5511 SMD 2662300 -16.789 -6.54269 -21.6811 0 -0 151.494 PRESSURE: 2662300 -12086.1 -365.32 -149.234 -365.32 -11276.5 -51.3597 -161.702 -28.3083 -13530.4 GPRESSURE: 2662300 594.157 -86.0073 106.463 -204.523 1118.18 36.1154 14.4222 -101.353 -1352.41 PRESSAVG: 2662300 588.99 -29.3163 25.3518 -29.3163 674.21 -97.0993 16.5321 -74.351 -1201.52 GPRESSAVG: 2662300 589.768 -33.9109 25.7998 -36.5879 664.309 -100.084 15.021 -71.4463 -1202.92 ENERGY: 2662300 6441.0049 12137.9443 5041.5198 258.2452 -113730.1830 1311.7187 1.3747 0.0000 34965.3465 -53573.0289 306.3446 -88538.3754 -53394.4144 308.0510 -12297.6215 119.9761 453614.8739 20.5602 17.0522 SMD 2662400 -17.3654 -6.44867 -21.6998 0 -0 157.647 PRESSURE: 2662400 -12238.1 47.0609 149.255 47.0609 -11448.9 -178.243 136.92 -169.278 -13282.2 GPRESSURE: 2662400 275.22 19.0008 362.877 61.5828 892.856 -174.269 155.517 -83.8785 -1213.47 PRESSAVG: 2662400 483.195 -22.7199 -20.4393 -22.7199 631.062 -178.156 -35.2609 -162.424 -1191.85 GPRESSAVG: 2662400 488.099 -34.1163 -21.9714 -4.62811 626.132 -169.1 -39.3829 -164.805 -1195.57 ENERGY: 2662400 6460.3808 12307.8148 5017.6801 260.2985 -113719.3426 1009.4611 0.8565 0.0000 35127.5540 -53535.2968 307.7658 -88662.8508 -53349.9690 307.4194 -12323.0611 -15.1326 454527.4867 -25.8626 -27.1118 SMD 2662500 -17.4234 -6.70681 -21.9407 0 -0 240.977 PRESSURE: 2662500 -11837.9 -109.185 -189.44 -109.185 -11421.2 105.689 -195.521 111.628 -13099 GPRESSURE: 2662500 289.475 -193.902 -86.6539 -195.216 844.402 22.0156 -256.349 81.217 -1162.64 PRESSAVG: 2662500 436.355 -6.23803 82.8772 -6.23803 721.393 -118.841 74.1566 -113.329 -1137.7 GPRESSAVG: 2662500 438.127 7.11315 84.0165 -17.8246 724.524 -114.191 71.3861 -111.573 -1136.02 ENERGY: 2662500 6392.5015 12226.3877 5063.4367 245.6040 -113852.1622 1261.6261 0.4565 0.0000 35157.1828 -53504.9669 308.0254 -88662.1496 -53315.2051 307.8181 -12119.3539 -9.5861 453758.2349 6.6814 8.8785 SMD 2662600 -17.5892 -7.07382 -21.6177 0 -0 128.432 PRESSURE: 2662600 -12187 597.924 -6.21139 597.924 -11884.1 -84.6952 -8.96213 -65.0291 -13571.5 GPRESSURE: 2662600 204.236 404.795 222.558 273.37 338.77 -46.5337 74.4783 76.0973 -1596.57 PRESSAVG: 2662600 547.394 -8.72237 -43.8655 -8.72237 612.78 -120.869 -48.557 -107.279 -1184.72 GPRESSAVG: 2662600 544.458 -18.2556 -42.9522 -16.8629 613.968 -126.191 -44.4164 -104.324 -1171.06 ENERGY: 2662600 6425.3065 12194.3773 5002.4216 248.0096 -113661.1061 982.1703 1.7022 0.0000 35314.0307 -53493.0879 309.3996 -88807.1186 -53308.0153 308.2724 -12547.5251 -351.1864 453749.8851 -8.1834 -4.2124 SMD 2662700 -17.7924 -6.31182 -21.3522 0 -0 35.8474 PRESSURE: 2662700 -11803.8 43.2385 -35.2028 43.2385 -11654.5 125.129 -44.7565 145.633 -13067 GPRESSURE: 2662700 777.109 -20.898 5.74724 97.1337 461.712 -58.7493 51.9583 147.428 -1016.42 PRESSAVG: 2662700 603.468 23.368 62.9351 23.368 574.914 -97.9351 55.5928 -78.6343 -1170.29 GPRESSAVG: 2662700 609.723 24.5815 52.9677 27.6327 570.016 -107.049 62.3097 -76.7193 -1178.85 ENERGY: 2662700 6364.7921 12293.3948 5043.0696 235.6746 -113497.3809 932.0082 1.4166 0.0000 35087.4744 -53539.5504 307.4146 -88627.0248 -53352.0371 308.0162 -12175.0824 74.1337 454202.5027 2.6985 0.2946 SMD 2662800 -17.5451 -5.38751 -21.0286 0 0 -76.9229 PRESSURE: 2662800 -12110 -35.1145 144.462 -35.1145 -11126.9 -315.343 135.634 -305.211 -13170.2 GPRESSURE: 2662800 533.724 -147.181 -95.5934 -116.949 776.384 -248.39 -28.0192 -87.1798 -881.031 PRESSAVG: 2662800 537.247 84.9602 34.6707 84.9602 633.1 -106.088 24.4869 -90.1122 -1248.19 GPRESSAVG: 2662800 541.877 95.5117 39.4464 82.2387 632.001 -101.194 13.9748 -88.6807 -1247.39 ENERGY: 2662800 6405.4096 12263.8561 4967.9126 242.9884 -113426.5810 1137.3032 1.5073 0.0000 34868.7342 -53538.8697 305.4982 -88407.6038 -53356.2875 307.5770 -12135.7361 143.0255 454835.9614 -25.9485 -24.5029 SMD 2662900 -17.4451 -5.192 -20.924 0 0 -113.609 PRESSURE: 2662900 -11768.7 332.22 47.4424 332.22 -11752.5 -62.3095 37.4115 -57.2371 -12968.7 GPRESSURE: 2662900 769.303 209.046 37.0694 113.188 523.529 -72.0811 -22.5666 -106.255 -842.861 PRESSAVG: 2662900 628.157 84.4483 61.2146 84.4483 633.778 -152.39 52.3731 -143.632 -1295.4 GPRESSAVG: 2662900 617.76 72.6295 65.322 82.944 642.956 -142.272 53.4477 -142.287 -1292.94 ENERGY: 2662900 6308.7726 12404.5887 4959.9198 253.2670 -114036.9449 1451.4560 1.5603 0.0000 35090.9714 -53566.4090 307.4453 -88657.3804 -53380.0476 308.0354 -12163.2758 149.9902 454310.9427 -11.1551 -10.7426 SMD 2663000 -17.2163 -5.32596 -21.2456 0 0 -2.20749 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2663000 -11711.8 75.7581 50.6419 75.7581 -11452.1 -497.962 39.7823 -490.006 -13606.2 GPRESSURE: 2663000 906.688 -121.7 -110.469 -146.16 778.251 -453.957 -167.696 -240.39 -1123.21 PRESSAVG: 2663000 581.714 84.131 24.0611 84.131 646.374 -67.8245 14.1824 -61.0132 -1155.07 GPRESSAVG: 2663000 580.321 85.971 23.9172 88.5382 654.88 -76.0623 17.2529 -67.3727 -1159.73 TIMING: 2663000 CPU: 32196.6, 0.0229364/step Wall: 32196.6, 0.0229364/step, 29.2822 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2663000 6393.9434 12244.8651 5009.4842 246.6374 -113974.7218 1482.2916 2.9495 0.0000 35158.1339 -53436.4168 308.0337 -88594.5507 -53248.2785 308.7689 -12256.7093 187.2433 455072.1948 24.3406 25.1570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2663000 WRITING COORDINATES TO DCD FILE AT STEP 2663000 WRITING COORDINATES TO RESTART FILE AT STEP 2663000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2663000 FINISHED WRITING RESTART VELOCITIES SMD 2663100 -17.388 -6.13096 -21.2584 0 -0 1.86375 PRESSURE: 2663100 -12336.7 302.812 -171.166 302.812 -11913.7 -459.437 -186.97 -455.176 -13720.5 GPRESSURE: 2663100 224.555 140.598 -192.856 159.728 314.08 -119.799 -28.1178 -203.381 -1410.96 PRESSAVG: 2663100 595.49 25.1746 73.0371 25.1746 701.862 -206.988 58.8057 -201.145 -1291.6 GPRESSAVG: 2663100 608.77 28.6318 68.0165 22.8991 684.767 -203.793 53.601 -196.468 -1288.44 ENERGY: 2663100 6328.7501 12169.2474 5055.3895 261.1753 -113659.4261 1025.4110 3.0180 0.0000 35376.4127 -53440.0221 309.9461 -88816.4347 -53237.8602 308.8808 -12656.9957 -290.7745 455010.8211 1.9174 1.7006 SMD 2663200 -17.4554 -6.32365 -21.6501 0 -0 137.593 PRESSURE: 2663200 -11542.9 -156.777 1.77925 -156.777 -10986.7 -44.5501 -15.7565 -42.4706 -13283.8 GPRESSURE: 2663200 955.46 -37.6574 -94.6485 -213.37 1173.62 114.881 -46.9585 130.302 -917.533 PRESSAVG: 2663200 646.033 57.3317 -38.4566 57.3317 590.437 -110.581 -53.346 -106.119 -1107.24 GPRESSAVG: 2663200 643.084 60.8663 -36.1585 61.2229 591.76 -111.148 -46.7621 -117.192 -1112.04 ENERGY: 2663200 6367.3530 12398.5523 5051.3207 242.7809 -113937.5236 1335.1768 2.1810 0.0000 34975.4971 -53564.6618 306.4336 -88540.1589 -53375.8570 308.4606 -11937.8122 403.8499 453145.9405 43.0776 40.9330 LDB: ============= START OF LOAD BALANCING ============== 32208.9 LDB: ============== END OF LOAD BALANCING =============== 32208.9 SMD 2663300 -17.7583 -6.5643 -21.6967 0 -0 153.434 PRESSURE: 2663300 -12336.9 -245.717 107.214 -245.717 -11917.6 -464.421 87.6268 -456.195 -13732.9 GPRESSURE: 2663300 320.59 -101.909 166.968 -84.393 475.544 -316.431 176.041 -360.454 -1351.85 PRESSAVG: 2663300 564.427 21.1337 -34.2147 21.1337 641.834 -165.837 -52.7474 -159.202 -1219.14 GPRESSAVG: 2663300 554.278 16.3476 -26.943 27.4331 652.616 -169.579 -45.7862 -138.395 -1218.47 ENERGY: 2663300 6373.9635 12149.1900 5013.7300 258.3524 -113554.8132 946.5487 2.0711 0.0000 35108.2855 -53702.6720 307.5970 -88810.9576 -53518.8393 308.8519 -12662.4838 -185.2394 454487.7103 -4.2930 -3.8573 LDB: ============= START OF LOAD BALANCING ============== 32211.1 LDB: TIME 32211.1 LOAD: AVG 1.49981 MAX 1.52896 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21817 LDB: TIME 32211.1 LOAD: AVG 1.49981 MAX 1.52896 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21817 LDB: ============== END OF LOAD BALANCING =============== 32211.1 SMD 2663400 -17.7815 -6.73972 -21.69 0 -0 150.767 PRESSURE: 2663400 -11801.3 -108.857 -252.454 -108.857 -11051.7 -231.522 -271.382 -222.157 -12989 GPRESSURE: 2663400 576.277 76.4555 -267.181 57.0099 924.634 -150.558 -304.552 -88.3501 -1001.53 PRESSAVG: 2663400 620.653 68.5091 26.3403 68.5091 679.92 -168.154 5.70955 -158.319 -1141.67 GPRESSAVG: 2663400 615.925 60.0701 22.0904 62.4834 668.695 -171.342 -3.02169 -169.76 -1144.4 ENERGY: 2663400 6294.0912 12268.0196 4991.1276 260.9056 -113567.4251 1133.1003 1.5608 0.0000 34976.3893 -53642.2309 306.4414 -88618.6201 -53457.9305 307.2321 -11947.3288 166.4614 454823.7761 52.9660 46.7405 SMD 2663500 -18.1367 -6.53441 -21.8703 0 -0 213.041 PRESSURE: 2663500 -11847.4 -339.946 -115.087 -339.946 -11527.5 -271.051 -135.029 -260.205 -13191.6 GPRESSURE: 2663500 457.687 25.6428 17.7371 -22.6289 682.403 -210.377 -72.0383 -118.824 -1050.97 PRESSAVG: 2663500 598.944 126.216 22.7732 126.216 663.302 -154.38 3.85981 -141.649 -1219.51 GPRESSAVG: 2663500 601.508 140.087 20.9489 120.294 667.875 -141.42 0.723833 -148.627 -1220.09 ENERGY: 2663500 6463.3092 12202.2483 4976.6504 235.7210 -113865.3582 1228.3223 1.7305 0.0000 35003.2215 -53754.1549 306.6765 -88757.3764 -53578.1496 307.0522 -12188.8329 29.7082 454453.9228 14.2455 16.4319 SMD 2663600 -18.1802 -6.87982 -22.072 0 -0 282.765 PRESSURE: 2663600 -11551.4 -68.1403 -162.472 -68.1403 -11317.1 -677.074 -183.871 -671.58 -12997.8 GPRESSURE: 2663600 850.08 155.168 97.3023 93.6312 938.33 -599.908 95.7212 -495.116 -950.438 PRESSAVG: 2663600 661.747 51.5718 -38.6536 51.5718 535.583 -188.029 -57.1669 -180.641 -1212.42 GPRESSAVG: 2663600 667.459 50.6075 -41.4738 46.7991 532.604 -194.484 -56.1168 -169.321 -1211.26 ENERGY: 2663600 6338.5258 12210.1595 4990.0133 276.0551 -114121.3911 1403.8195 2.1730 0.0000 35224.5583 -53676.0865 308.6157 -88900.6449 -53486.6634 307.5535 -11955.4426 279.3240 454421.0849 -5.0300 -3.7332 SMD 2663700 -17.304 -6.6945 -21.5339 0 -0 95.5007 PRESSURE: 2663700 -11360.1 47.8356 -42.5001 47.8356 -11470.1 -297.741 -54.803 -289.014 -13036.3 GPRESSURE: 2663700 558.094 189.748 -49.0689 24.0339 750.68 -190.87 127.418 -152.246 -978.544 PRESSAVG: 2663700 652.93 113.008 -15.3827 113.008 585.416 -85.1559 -30.9751 -81.1636 -1201.23 GPRESSAVG: 2663700 642.99 108.899 -4.17531 114.814 586.824 -79.4797 -19.5148 -84.8401 -1192.41 ENERGY: 2663700 6361.7750 12201.6250 5019.4057 238.4120 -114113.2804 1427.7700 2.4584 0.0000 35260.8118 -53601.0225 308.9333 -88861.8343 -53419.4131 308.5476 -11955.5145 110.0766 454941.2462 12.3718 12.4676 SMD 2663800 -16.8656 -6.63675 -21.1406 0 0 -41.4751 PRESSURE: 2663800 -11281.1 437.616 -98.0944 437.616 -11233.1 -420.508 -106.193 -420.061 -13001.3 GPRESSURE: 2663800 628.604 53.2744 -6.51539 111.603 835.589 -172.577 28.6308 -220.353 -970.217 PRESSAVG: 2663800 668.757 28.4099 5.36694 28.4099 669.483 -59.9595 -6.33443 -52.1803 -1360.56 GPRESSAVG: 2663800 676.445 29.9549 -2.60728 28.5559 675.748 -64.1927 -10.3225 -52.0523 -1365.51 ENERGY: 2663800 6347.1875 12245.3401 5040.3944 242.9859 -113828.9703 1300.6142 2.2109 0.0000 34990.3828 -53659.8545 306.5640 -88650.2373 -53469.1524 307.9451 -11838.4994 164.6587 455859.7421 -7.4386 -4.4381 SMD 2663900 -17.0563 -6.53935 -21.0605 0 0 -69.6507 PRESSURE: 2663900 -11454 603.587 322.507 603.587 -11819.5 -226.847 309.357 -218.142 -12695.9 GPRESSURE: 2663900 551.241 214.649 161.362 269.269 280.049 -197.162 194.817 -297.479 -536.578 PRESSAVG: 2663900 541.295 35.9809 -26.9138 35.9809 641.698 -138.08 -36.548 -134.534 -1141.85 GPRESSAVG: 2663900 548.902 39.2139 -34.3755 41.9629 638.962 -138.416 -46.8864 -143.549 -1142.68 ENERGY: 2663900 6308.4133 12219.3002 5019.6675 244.5613 -113870.5019 1444.6252 2.2471 0.0000 34956.9983 -53674.6891 306.2715 -88631.6874 -53484.9179 306.5391 -11989.7896 98.2374 456533.0785 13.7158 15.0618 SMD 2664000 -17.5786 -6.70949 -21.7149 0 -0 157.345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2664000 -11911.2 575.287 232.991 575.287 -12258.2 405.141 218.251 419.08 -14030.6 GPRESSURE: 2664000 367.67 136.205 77.1996 362.68 189.778 97.8575 111.981 99.0098 -1839.5 PRESSAVG: 2664000 594.707 145.498 -12.3748 145.498 516.291 -98.9556 -25.6512 -84.7973 -1065.88 GPRESSAVG: 2664000 591.634 149.397 -6.74538 143.149 508.373 -98.2602 -29.8706 -68.6732 -1064.54 TIMING: 2664000 CPU: 32219.6, 0.0229177/step Wall: 32219.6, 0.0229177/step, 29.252 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2664000 6349.2008 12194.9863 5006.9818 239.1540 -113486.7034 1124.1058 1.9086 0.0000 34949.6950 -53620.6711 306.2075 -88570.3660 -53429.0191 306.6485 -12733.3479 -427.3502 456943.7456 15.0385 11.8214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2664000 WRITING COORDINATES TO DCD FILE AT STEP 2664000 WRITING COORDINATES TO RESTART FILE AT STEP 2664000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2664000 FINISHED WRITING RESTART VELOCITIES SMD 2664100 -18.0763 -7.49115 -21.8174 0 -0 192.581 PRESSURE: 2664100 -11467.6 406.093 -275.609 406.093 -11830.5 140.993 -293.746 156.778 -14008.2 GPRESSURE: 2664100 789.822 243.306 -76.9294 263.677 730.549 67.2055 12.5937 -87.6046 -1637.94 PRESSAVG: 2664100 624.828 148.694 58.5994 148.694 553.765 23.5794 41.261 37.651 -1223.35 GPRESSAVG: 2664100 622.819 143.608 63.2133 153.416 556.22 24.3413 55.3743 20.6021 -1221.74 ENERGY: 2664100 6293.1506 12266.4124 5040.6780 249.3299 -113812.1863 1220.6172 2.2316 0.0000 35167.7277 -53572.0389 308.1178 -88739.7666 -53381.9681 307.4630 -12435.4464 -39.1912 455702.8314 -14.9207 -14.2343 SMD 2664200 -18.2222 -7.58027 -21.8561 0 -0 205.709 PRESSURE: 2664200 -12006.2 116.68 355.537 116.68 -11640.4 -12.4954 335.802 0.696243 -13073 GPRESSURE: 2664200 320.324 -30.5434 422.636 3.07155 676.765 7.6513 463.124 -148.465 -1170.36 PRESSAVG: 2664200 632.177 127.216 79.4689 127.216 543.687 -47.6436 58.2004 -35.2919 -1130.35 GPRESSAVG: 2664200 635.551 118.004 79.1467 123.405 549.491 -37.9242 58.2609 -36.3163 -1138.4 ENERGY: 2664200 6344.3134 12067.7320 5052.8350 258.2990 -113741.4436 1340.3030 1.5213 0.0000 35067.6861 -53608.7537 307.2413 -88676.4398 -53422.9167 307.9242 -12239.8928 -57.7574 455065.3878 15.1720 15.5466 SMD 2664300 -17.5901 -6.75621 -21.8769 0 -0 212.555 PRESSURE: 2664300 -11700.6 126.471 121.723 126.471 -11519.1 146.608 101.536 158.676 -13283.7 GPRESSURE: 2664300 546.145 76.8112 21.0892 -16.6503 622.7 106.789 129.364 130.483 -1135.17 PRESSAVG: 2664300 601.712 64.8305 30.7214 64.8305 470.568 69.428 9.95324 78.9107 -1115.35 GPRESSAVG: 2664300 596.023 81.1293 20.0624 63.3435 463.428 57.8047 8.20262 85.5558 -1113.52 ENERGY: 2664300 6294.0288 12200.2170 5095.4612 248.4575 -113761.5127 1080.6178 2.2584 0.0000 35295.9466 -53544.5255 309.2411 -88840.4721 -53355.4189 307.7474 -12167.8302 11.2238 455862.6704 -14.3557 -18.0214 SMD 2664400 -17.7024 -6.53483 -21.5361 0 -0 93.8207 PRESSURE: 2664400 -11574.6 377.262 467.294 377.262 -11212.3 -113.547 447.721 -111.162 -12804.6 GPRESSURE: 2664400 466.63 198.703 247.802 95.2059 728.304 -17.305 260.915 -274.673 -851.38 PRESSAVG: 2664400 569.656 53.5648 87.5309 53.5648 426.244 -6.47096 67.997 2.33689 -956.801 GPRESSAVG: 2664400 562.456 46.0614 95.6462 50.8938 439.685 -8.77015 62.4593 -3.73181 -950.765 ENERGY: 2664400 6342.9851 12295.4497 5008.7016 260.9738 -113637.4120 1194.0194 2.4115 0.0000 35016.7962 -53516.0748 306.7954 -88532.8710 -53333.5635 307.6991 -11863.8614 114.5179 455533.0841 13.0328 17.1254 SMD 2664500 -18.3039 -6.40648 -21.0905 0 0 -61.3035 PRESSURE: 2664500 -11788.9 -16.0583 126.178 -16.0583 -10905 181.58 112.346 183.405 -12995.7 GPRESSURE: 2664500 516.877 22.3682 109.777 72.1218 814.14 166.947 2.6799 132.568 -841.877 PRESSAVG: 2664500 508.066 87.9222 125.009 87.9222 456.174 -71.2389 110.334 -68.1273 -1054.3 GPRESSAVG: 2664500 517.895 96.1373 128.666 93.5841 458.858 -67.6213 116.554 -73.4651 -1061.21 ENERGY: 2664500 6355.8249 12225.1577 5013.4120 264.9194 -113795.0465 1230.1440 2.3794 0.0000 35205.7631 -53497.4459 308.4510 -88703.2090 -53313.6486 307.9244 -11896.5251 163.0467 455009.0807 -30.0192 -28.1530 SMD 2664600 -18.1124 -6.37607 -21.2303 0 0 -13.109 PRESSURE: 2664600 -11611.7 182.89 154.882 182.89 -11193.9 -124.239 143.817 -123.153 -13144.3 GPRESSURE: 2664600 1132.06 269.462 22.6861 121.439 1078.47 -168.628 41.0847 -161.09 -686.167 PRESSAVG: 2664600 492.51 21.9316 46.2703 21.9316 583.309 -86.8384 35.0896 -86.4082 -1017.63 GPRESSAVG: 2664600 497.093 22.6703 48.3399 17.4615 579.717 -82.2938 33.7873 -79.1995 -1015.97 ENERGY: 2664600 6267.7124 12318.8696 5011.0412 255.6997 -113681.6674 1272.4886 1.7013 0.0000 35071.6295 -53482.5250 307.2758 -88554.1546 -53289.8363 307.8623 -11983.2803 508.1233 454312.7711 19.3977 20.2815 SMD 2664700 -17.865 -6.7611 -21.3852 0 -0 40.3616 PRESSURE: 2664700 -11986.4 -229.679 429.415 -229.679 -11870.7 -101.954 419.97 -109.964 -13376.3 GPRESSURE: 2664700 412.786 -156.2 493.392 -99.0045 358.828 -213.913 321.313 -281.415 -1213.1 PRESSAVG: 2664700 583.235 93.636 26.058 93.636 545.573 -112.427 15.273 -117.426 -1036.23 GPRESSAVG: 2664700 576.455 82.5568 30.3868 103.783 547.801 -119.6 12.9677 -105.281 -1041.25 ENERGY: 2664700 6335.4748 12292.8407 5031.5776 235.2942 -113306.9609 999.9701 1.4534 0.0000 34960.6171 -53449.7330 306.3032 -88410.3501 -53269.3654 307.5435 -12411.1418 -147.1617 455584.0824 30.8602 27.6673 SMD 2664800 -17.7907 -6.33727 -21.2588 0 0 -3.88671 PRESSURE: 2664800 -11965.1 305.043 109.236 305.043 -12001.8 361.265 103.841 361.998 -14111.8 GPRESSURE: 2664800 356.362 59.7546 124.086 284.873 313.34 210.247 -112.51 58.2212 -1774.85 PRESSAVG: 2664800 532.897 86.6048 44.7114 86.6048 525.918 0.289332 36.1974 -2.90731 -1092.71 GPRESSAVG: 2664800 522.362 86.8224 43.0407 83.298 522.353 5.52681 29.1518 -16.5412 -1089.33 ENERGY: 2664800 6452.5828 12245.1052 4998.3547 258.5040 -113632.6934 1182.6187 0.6183 0.0000 35072.1407 -53422.7690 307.2803 -88494.9097 -53243.5764 307.4785 -12692.9310 -368.3839 456783.6622 -11.2972 -14.8711 SMD 2664900 -17.9687 -6.09017 -21.1038 0 0 -58.0755 PRESSURE: 2664900 -11756.4 433.804 92.39 433.804 -11670.7 -49.9141 79.0529 -50.7944 -13368.8 GPRESSURE: 2664900 479.337 176.361 68.9565 263.158 507.783 -196.19 48.4945 -149.913 -1307.53 PRESSAVG: 2664900 552.6 134.422 -12.5966 134.422 627.836 -6.64445 -20.6369 -6.61128 -1239.42 GPRESSAVG: 2664900 562.044 132.312 -19.6986 135.244 619.233 -5.57455 -15.9031 -4.44708 -1244.17 ENERGY: 2664900 6442.2682 12259.7087 5001.8678 242.6030 -113778.5828 1269.8969 1.4731 0.0000 35096.5703 -53464.1949 307.4943 -88560.7652 -53279.6730 308.1846 -12265.3084 -106.8041 456558.8281 -19.6606 -20.9657 SMD 2665000 -17.7714 -6.17501 -21.6695 0 -0 138.081 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2665000 -11874.1 -89.8354 -119.182 -89.8354 -11583.1 215.024 -136.539 215.868 -13034.3 GPRESSURE: 2665000 60.2135 -203.203 -18.2352 -95.1318 590.889 -38.4955 -64.5694 66.0058 -1093.97 PRESSAVG: 2665000 547.475 137.499 55.4235 137.499 552.4 -57.977 39.8435 -60.4634 -1113.24 GPRESSAVG: 2665000 548.515 131.169 56.525 134.89 555.204 -56.3376 40.8719 -51.0703 -1108.59 TIMING: 2665000 CPU: 32242.4, 0.0228511/step Wall: 32242.4, 0.0228511/step, 29.1606 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2665000 6322.0729 12252.9906 5024.9018 237.2684 -113720.3196 1253.6796 1.9623 0.0000 35195.6852 -53431.7588 308.3627 -88627.4441 -53240.6995 307.8976 -12163.8309 -147.6230 456656.3795 -4.4555 -1.6231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2665000 WRITING COORDINATES TO DCD FILE AT STEP 2665000 WRITING COORDINATES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART VELOCITIES SMD 2665100 -17.7128 -6.37613 -21.7773 0 -0 175.207 PRESSURE: 2665100 -11267.3 112.66 413.085 112.66 -11201.1 -19.7154 397.19 -17.1817 -13154.2 GPRESSURE: 2665100 668.233 -40.9889 196.41 251.013 711.604 -19.1889 112.045 2.36367 -1135.74 PRESSAVG: 2665100 490.788 106.634 -5.4396 106.634 624.29 -72.2598 -19.8298 -70.907 -1202.23 GPRESSAVG: 2665100 494.201 124.47 -1.88938 95.4342 621.344 -79.1951 -26.2871 -68.2345 -1199.47 ENERGY: 2665100 6396.9575 12261.8347 5043.8452 250.3086 -113513.1948 1147.9596 1.1075 0.0000 34965.1005 -53446.0812 306.3425 -88411.1817 -53257.8273 307.9069 -11874.2025 81.3651 455510.6747 -29.0513 -27.9745 SMD 2665200 -17.6769 -6.13925 -21.7502 0 -0 165.415 PRESSURE: 2665200 -12158.9 -109.2 211.135 -109.2 -12261.4 245.788 202.647 248.254 -13013.6 GPRESSURE: 2665200 202.784 73.537 183.864 12.4426 409.559 62.772 -22.5697 142.637 -932.552 PRESSAVG: 2665200 530.289 100.924 49.8762 100.924 614.003 6.82992 38.7798 8.20269 -1110.98 GPRESSAVG: 2665200 535.841 99.1833 51.1781 106.773 621.55 12.4992 42.2319 -9.19364 -1108.6 ENERGY: 2665200 6388.9647 12203.4712 5054.9938 261.6535 -113651.6347 1207.5183 0.6694 0.0000 35082.1999 -53452.1639 307.3684 -88534.3638 -53268.8694 308.2913 -12477.9906 -106.7365 456152.7821 11.1032 16.2623 SMD 2665300 -17.414 -6.45986 -21.6171 0 -0 118.835 PRESSURE: 2665300 -11540.5 213.2 -24.6985 213.2 -12517.7 280.407 -37.0312 282.496 -13561.4 GPRESSURE: 2665300 596.061 309.593 23.0434 141.646 54.9464 201.384 -158.49 343.588 -1301.58 PRESSAVG: 2665300 485.182 70.2335 89.3664 70.2335 573.107 18.998 79.2039 19.278 -1032.61 GPRESSAVG: 2665300 472.991 64.9484 87.7371 80.1147 574.774 12.4361 83.8898 24.844 -1032.84 ENERGY: 2665300 6299.5426 12335.2336 5053.9232 232.5078 -113569.1939 1091.6863 1.6091 0.0000 35070.9205 -53483.7708 307.2696 -88554.6913 -53289.6565 308.0882 -12539.8328 -216.8559 455426.9144 8.5592 4.9732 SMD 2665400 -17.0525 -6.73964 -21.6748 0 -0 138.546 PRESSURE: 2665400 -11821 56.9612 372.953 56.9612 -11905.8 -301.858 360.876 -302.275 -13308.6 GPRESSURE: 2665400 341.95 108.83 237.987 189.065 416.164 -268.491 153.618 -189.979 -1164.09 PRESSAVG: 2665400 459.697 150.492 116.985 150.492 552.887 -26.263 105.569 -23.975 -1022.42 GPRESSAVG: 2665400 461.903 157.835 110.004 136.478 548.668 -37.1042 98.4451 -17.181 -1024.57 ENERGY: 2665400 6392.3475 12235.6967 5006.8644 248.1678 -113313.4282 887.4935 0.9718 0.0000 35118.1727 -53423.7138 307.6836 -88541.8865 -53240.7851 308.0481 -12345.1346 -135.3260 456134.5088 -3.2772 -4.6654 SMD 2665500 -17.1431 -6.51099 -21.5948 0 -0 110.385 PRESSURE: 2665500 -11966.9 -75.218 27.007 -75.218 -11607.2 -156.99 16.8656 -164.619 -12520.3 GPRESSURE: 2665500 578.132 131.649 94.0828 -15.0601 601.665 -117.914 29.8557 48.1666 -552.46 PRESSAVG: 2665500 565.975 86.5987 5.71996 86.5987 489.342 -0.873591 -4.24417 -5.74721 -1000.92 GPRESSAVG: 2665500 570.494 69.9606 15.4479 95.4829 488.724 13.2562 -9.40269 -9.94427 -997.567 ENERGY: 2665500 6426.7539 12197.8184 5063.4495 237.2820 -113810.3342 1367.3771 1.0260 0.0000 35115.1931 -53401.4342 307.6575 -88516.6272 -53219.3407 308.5542 -12031.4564 209.1125 455371.9174 18.1324 20.5504 SMD 2665600 -16.9943 -6.76017 -21.3943 0 -0 40.3959 PRESSURE: 2665600 -11752.9 182.379 -384.088 182.379 -11390.2 55.8787 -390.868 46.8047 -12580.5 GPRESSURE: 2665600 328.435 100.422 -235.262 155.063 754.757 73.808 -288.545 -48.5101 -992.746 PRESSAVG: 2665600 448.908 85.694 -7.9079 85.694 561.328 -98.8511 -18.1362 -108.481 -1037.19 GPRESSAVG: 2665600 448.428 99.711 -12.7669 76.8717 560.116 -95.9603 -5.93242 -113.104 -1045.28 ENERGY: 2665600 6430.2980 12189.2679 5052.4005 240.4911 -113995.3186 1649.0356 1.1041 0.0000 35021.3066 -53411.4147 306.8349 -88432.7214 -53225.4578 308.6511 -11907.8659 30.1488 456600.5001 -8.9842 -12.2466 SMD 2665700 -16.7015 -6.60775 -21.2576 0 0 -7.44377 PRESSURE: 2665700 -12057 -60.8754 332.026 -60.8754 -11725.1 -121.734 325.528 -133.491 -13483 GPRESSURE: 2665700 412.606 -39.664 140.84 -144.851 841.968 -97.1084 92.4733 -50.6836 -1187.71 PRESSAVG: 2665700 525.807 89.8308 136.363 89.8308 659.821 -73.856 131.274 -85.6179 -1185.2 GPRESSAVG: 2665700 528.051 82.2002 142.667 95.235 662.274 -72.1576 126.951 -82.2765 -1183.91 ENERGY: 2665700 6352.8964 12299.6869 5068.0138 257.6467 -114052.4485 1464.1496 1.7122 0.0000 35163.3225 -53445.0205 308.0792 -88608.3430 -53263.3846 308.5707 -12421.7127 22.2866 456033.1400 0.1418 2.1394 SMD 2665800 -17.0535 -6.67467 -20.8579 0 0 -146.636 PRESSURE: 2665800 -12126.5 -47.8068 401.084 -47.8068 -11674.1 -222.302 391.495 -237.324 -13107.2 GPRESSURE: 2665800 418.478 -96.5226 290.98 -76.6073 826.57 -22.7264 47.0004 35.7179 -982.522 PRESSAVG: 2665800 473.67 27.7938 169.631 27.7938 629.011 -60.9921 163.145 -74.332 -1112.7 GPRESSAVG: 2665800 470.558 24.7947 164.367 31.8515 636.705 -66.8884 163.386 -76.5797 -1105.88 ENERGY: 2665800 6468.4936 12274.8677 4994.3618 244.4784 -113827.1089 1458.2201 3.1920 0.0000 34906.5366 -53476.9586 305.8294 -88383.4953 -53295.0537 308.8032 -12302.6059 87.5086 456289.4683 -3.3382 0.4602 SMD 2665900 -16.8467 -6.32254 -21.1192 0 0 -56.2171 PRESSURE: 2665900 -11779.1 31.2915 193.303 31.2915 -11732.2 -162.613 179.53 -167.394 -13523.9 GPRESSURE: 2665900 670.191 125.068 79.356 -29.4681 530.048 88.6482 95.9051 -192.633 -1290.52 PRESSAVG: 2665900 432.692 -44.9845 145.838 -44.9845 588.262 -118.207 134.934 -128.167 -1034.51 GPRESSAVG: 2665900 432.889 -28.7807 145.467 -55.7923 580.489 -121.685 134.033 -115.523 -1040.14 ENERGY: 2665900 6435.7209 12105.8684 5049.9605 235.4790 -113763.6105 1316.6221 1.6747 0.0000 35153.0787 -53465.2064 307.9894 -88618.2851 -53279.8705 307.7204 -12345.0382 -30.0952 456484.1191 -4.5192 -8.9219 SMD 2666000 -16.8642 -6.41029 -21.3012 0 -0 6.65835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2666000 -11982.7 204.383 70.7719 204.383 -11483.4 -99.3317 53.975 -99.6652 -13363 GPRESSURE: 2666000 782.987 25.4563 13.5004 174.94 850.967 -2.15713 45.1406 -158.733 -895.726 PRESSAVG: 2666000 602.117 -74.6116 167.493 -74.6116 595.787 -128.57 151.268 -132.064 -1183.82 GPRESSAVG: 2666000 598.822 -83.3253 163.979 -70.8724 600.989 -118.748 159.648 -147.675 -1183.03 TIMING: 2666000 CPU: 32265.3, 0.0228875/step Wall: 32265.3, 0.0228875/step, 29.2007 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2666000 6451.5949 12223.9332 5028.0554 230.4218 -113606.5365 1246.4144 1.9207 0.0000 35026.8960 -53397.3000 306.8839 -88424.1960 -53211.4245 308.1901 -12276.3721 246.0762 456163.9155 4.6930 5.5931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2666000 WRITING COORDINATES TO DCD FILE AT STEP 2666000 WRITING COORDINATES TO RESTART FILE AT STEP 2666000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2666000 FINISHED WRITING RESTART VELOCITIES SMD 2666100 -17.1922 -6.67518 -21.8831 0 -0 208.47 PRESSURE: 2666100 -11667.8 -400.429 -153.596 -400.429 -11234 205.962 -177.69 214.074 -13084.1 GPRESSURE: 2666100 729.655 -294.321 -83.1567 -144.643 855.303 95.2919 -127.986 197.116 -1044.57 PRESSAVG: 2666100 498.422 65.0807 50.5501 65.0807 600.169 9.30974 29.1911 11.2673 -1155.8 GPRESSAVG: 2666100 498.014 63.3156 57.5665 68.8898 593.222 -1.59908 25.9465 14.1015 -1152.47 ENERGY: 2666100 6416.4419 12301.0192 5046.3028 250.9457 -113632.7527 1320.1098 2.4015 0.0000 34992.6155 -53302.9163 306.5835 -88295.5318 -53122.5847 308.0549 -11995.3217 180.1289 455959.5087 -19.0693 -20.4109 SMD 2666200 -17.6151 -6.55004 -21.9081 0 -0 216.81 PRESSURE: 2666200 -11571.9 -251.784 -85.8546 -251.784 -11313 48.1761 -99.8324 58.3607 -13220.3 GPRESSURE: 2666200 778.413 -162.172 -113.489 59.3999 853.414 -84.4011 -126.066 -55.459 -1281.81 PRESSAVG: 2666200 633.323 1.84503 56.7621 1.84503 629.734 -76.7686 37.8276 -69.1882 -1249.17 GPRESSAVG: 2666200 627.798 3.17701 56.4601 2.42755 632.026 -68.0096 41.3056 -62.1957 -1247.95 ENERGY: 2666200 6449.3567 12005.9402 5056.4741 265.5702 -113714.6037 1390.5950 1.1857 0.0000 35267.8410 -53277.6408 308.9949 -88545.4818 -53095.4160 309.4234 -12035.0741 116.6734 455564.4589 4.6296 3.9578 SMD 2666300 -17.3978 -6.3701 -21.7276 0 -0 153.745 PRESSURE: 2666300 -11925.8 -10.7183 -133.751 -10.7183 -12177.8 311.447 -144.039 317.91 -13667 GPRESSURE: 2666300 479.629 46.8603 -128.078 -8.80424 348.424 29.5695 -100.624 246.472 -1276.32 PRESSAVG: 2666300 666.522 4.14414 -81.5501 4.14414 574.828 -95.546 -93.1634 -88.5168 -1207.27 GPRESSAVG: 2666300 669.471 -6.15591 -81.868 1.31438 581.919 -100.141 -115.489 -93.0361 -1206.68 ENERGY: 2666300 6350.2745 12357.7710 5016.1760 265.5027 -113401.2913 1010.8009 2.0916 0.0000 35145.6883 -53252.9864 307.9247 -88398.6747 -53063.3266 309.0647 -12590.2120 -149.4212 454870.6146 11.3605 14.9039 SMD 2666400 -17.3703 -6.27816 -21.4165 0 -0 45.3522 PRESSURE: 2666400 -11749 6.01193 110.732 6.01193 -11475.5 258.916 96.9162 270.431 -12869.1 GPRESSURE: 2666400 752.173 -94.3395 55.4112 -171.22 825.949 204.388 68.1843 117.552 -737.645 PRESSAVG: 2666400 517.595 -24.6101 -28.7799 -24.6101 519.812 9.18556 -41.9934 15.543 -1062.79 GPRESSAVG: 2666400 517.974 -17.5167 -32.8682 -15.2604 509.407 11.1084 -13.6604 12.2208 -1067.15 ENERGY: 2666400 6407.3359 12270.9194 5051.0700 231.2224 -113246.2372 972.3939 2.6718 0.0000 35124.1534 -53186.4704 307.7360 -88310.6238 -52997.3952 308.7050 -12031.1848 280.1588 455611.3620 -8.4612 -13.2555 SMD 2666500 -17.7536 -6.28163 -21.3304 0 -0 15.061 PRESSURE: 2666500 -11705.8 -218.634 206.051 -218.634 -11838.3 -157.212 191.911 -145.08 -13570.2 GPRESSURE: 2666500 393.432 -86.9313 241.041 -141.563 235.033 -193.564 101.633 -173.331 -1292.61 PRESSAVG: 2666500 428.117 44.5755 50.9312 44.5755 544.288 -4.08966 36.25 7.06249 -981.284 GPRESSAVG: 2666500 426.244 51.9896 50.6187 43.6478 542.926 4.15057 28.3755 14.906 -981.529 ENERGY: 2666500 6412.8139 12288.2845 5068.6317 256.1332 -113282.9028 1031.0594 2.5933 0.0000 34958.0609 -53265.3258 306.2808 -88223.3868 -53079.7610 307.7989 -12371.4461 -221.3803 455795.0315 -2.9598 -4.1197 SMD 2666600 -17.0941 -6.06002 -21.8428 0 -0 192.721 PRESSURE: 2666600 -12237.7 -284.519 31.6343 -284.519 -12116.9 7.8365 14.2361 18.5008 -14010.6 GPRESSURE: 2666600 132.762 -139.648 22.8384 -120.099 290.032 -96.4082 -116.896 -265.175 -1565.24 PRESSAVG: 2666600 534.893 -41.666 58.4324 -41.666 595.908 32.2277 43.6515 40.0284 -1096.3 GPRESSAVG: 2666600 540.359 -45.7025 62.213 -48.4839 600.237 33.6507 30.5083 38.9875 -1098.64 ENERGY: 2666600 6427.2686 12327.8135 5010.1412 260.0873 -113761.1977 1213.2107 1.9702 0.0000 35208.8338 -53311.8724 308.4779 -88520.7062 -53123.2334 308.1392 -12788.3991 -380.8160 455675.5335 11.5019 13.9846 SMD 2666700 -16.6287 -6.4719 -21.5133 0 -0 77.9196 PRESSURE: 2666700 -11385 235.513 -75.7754 235.513 -11286.1 129.295 -82.6172 147.028 -12489.9 GPRESSURE: 2666700 994.853 199.439 -74.673 234.326 1071.65 94.1656 -32.954 -148.816 -438.25 PRESSAVG: 2666700 522.061 43.8276 47.854 43.8276 588.259 -54.7917 34.7991 -41.8807 -1141.55 GPRESSAVG: 2666700 514.537 39.186 50.6895 34.8752 592.809 -61.6146 41.9508 -28.9415 -1139.91 ENERGY: 2666700 6355.5967 12234.0541 4993.2357 261.2363 -113615.5578 1256.7911 1.3859 0.0000 35221.9836 -53291.2743 308.5931 -88513.2579 -53106.1081 308.7494 -11720.3456 542.7505 455364.1771 -10.4090 -10.8546 SMD 2666800 -15.8712 -7.15711 -21.5002 0 -0 73.0291 PRESSURE: 2666800 -12142.1 258.731 -265.294 258.731 -12134.5 466.004 -265.441 478.336 -12906.4 GPRESSURE: 2666800 341.608 148.459 -215.071 122.39 90.9909 232.274 -123.965 285.416 -1189.31 PRESSAVG: 2666800 493.202 118.328 83.6297 118.328 622.104 7.46899 82.2479 24.3568 -1088.11 GPRESSAVG: 2666800 498.332 114.558 75.9473 135.137 608.488 20.9585 88.3097 10.7715 -1088.18 ENERGY: 2666800 6428.4945 12050.5723 4997.1348 266.0278 -113623.8634 1252.9263 1.9535 0.0000 35255.3285 -53371.4257 308.8853 -88626.7541 -53180.6795 308.2779 -12394.3242 -252.2354 456489.1937 9.0668 6.2146 SMD 2666900 -16.1751 -7.26293 -21.6635 0 -0 129.399 PRESSURE: 2666900 -12223.2 202.512 -237.044 202.512 -11132.8 -29.6778 -236.782 -25.703 -12891.6 GPRESSURE: 2666900 398.536 -48.1828 -288.982 82.5624 855.392 -67.1947 -57.7899 -150.424 -907.004 PRESSAVG: 2666900 488.19 104.668 114.721 104.668 632.115 -43.8781 116.216 -34.3071 -1063.23 GPRESSAVG: 2666900 490.221 105.984 127.01 88.4944 645.258 -52.3958 104.674 -35.2614 -1065.25 ENERGY: 2666900 6369.9353 12247.2014 4957.5544 252.7968 -113690.2203 1193.3715 0.5481 0.0000 35283.7895 -53385.0234 309.1346 -88668.8129 -53192.2341 308.4598 -12082.5473 115.6415 455600.9492 19.0251 23.4111 SMD 2667000 -17.0405 -6.74683 -21.4448 0 -0 53.0748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2667000 -12135.6 445.108 79.1678 445.108 -11649.2 -64.2609 83.4663 -69.949 -13372.4 GPRESSURE: 2667000 258.875 176.829 71.2263 113.075 628.431 -47.5303 40.2914 3.1318 -1091.46 PRESSAVG: 2667000 429.422 84.623 104.437 84.623 750.38 -84.6265 106.977 -86.7189 -1184.83 GPRESSAVG: 2667000 428.538 87.8315 97.3159 92.5053 742.218 -85.9472 124.041 -90.9005 -1179.37 TIMING: 2667000 CPU: 32288.3, 0.0229741/step Wall: 32288.3, 0.0229741/step, 29.3048 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2667000 6488.9310 12193.5516 5002.8255 245.1001 -113474.3729 1089.0654 0.2168 0.0000 35034.5448 -53420.1376 306.9509 -88454.6824 -53240.8521 309.0555 -12385.7425 -68.0527 455442.0874 -1.6768 -2.8710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2667000 WRITING COORDINATES TO DCD FILE AT STEP 2667000 WRITING COORDINATES TO RESTART FILE AT STEP 2667000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2667000 FINISHED WRITING RESTART VELOCITIES SMD 2667100 -17.5638 -6.35787 -21.4618 0 -0 58.6347 PRESSURE: 2667100 -11589.6 255.012 -146.145 255.012 -11453 -57.2317 -150.09 -64.6563 -13147.3 GPRESSURE: 2667100 443.083 313.42 -41.7043 49.528 935.789 -52.9904 -209.068 -44.8313 -1026.66 PRESSAVG: 2667100 424.129 92.6925 22.5427 92.6925 704.872 53.7666 19.2499 43.4945 -1197.56 GPRESSAVG: 2667100 420.179 100.018 22.0386 92.3407 712.982 51.1607 13.9155 49.2463 -1205.04 ENERGY: 2667100 6411.7950 12290.1368 4975.8052 250.5372 -113515.1258 1228.4028 0.4083 0.0000 35011.1677 -53346.8729 306.7461 -88358.0406 -53160.6077 308.5722 -12063.2895 117.4033 455716.8042 -22.8516 -23.9593 SMD 2667200 -17.6873 -6.24283 -21.4761 0 -0 63.2739 PRESSURE: 2667200 -11853.6 67.6173 99.1012 67.6173 -12214.9 -181.638 101.087 -178.3 -13909.2 GPRESSURE: 2667200 338.571 24.3023 76.6094 87.6827 206.495 -92.8856 21.524 -163.517 -1596.56 PRESSAVG: 2667200 486.03 97.4693 35.8147 97.4693 701.034 106.991 33.6221 103.24 -1127.06 GPRESSAVG: 2667200 494.178 94.7249 37.5484 110.064 698.083 114.656 45.6475 93.1892 -1123.63 ENERGY: 2667200 6398.1566 12267.9447 5030.2549 222.1268 -113216.3685 938.3785 0.3593 0.0000 35034.7815 -53324.3663 306.9530 -88359.1478 -53141.2614 308.7571 -12659.2180 -350.4972 455703.7203 20.0028 22.8756 LDB: ============= START OF LOAD BALANCING ============== 32300.5 LDB: ============== END OF LOAD BALANCING =============== 32300.5 SMD 2667300 -17.3897 -6.2447 -21.382 0 -0 30.2209 PRESSURE: 2667300 -11877.5 207.253 175.609 207.253 -11255.6 79.1941 167.999 80.8918 -13619.8 GPRESSURE: 2667300 633.016 -67.1545 67.6172 141.471 1187.27 -4.22716 -64.3391 16.248 -1043.13 PRESSAVG: 2667300 464.374 63.2308 40.845 63.2308 784.181 85.1857 37.6553 87.5871 -1243.08 GPRESSAVG: 2667300 467.378 61.8967 39.781 52.2463 784.004 82.9151 14.3846 94.0198 -1244.11 ENERGY: 2667300 6490.4542 12257.8737 5021.5622 228.8670 -114138.3630 1489.9222 0.6989 0.0000 35241.4630 -53407.5218 308.7638 -88648.9848 -53222.5106 308.5543 -12250.9860 259.0530 454050.1805 1.8237 2.4231 LDB: ============= START OF LOAD BALANCING ============== 32302.8 LDB: TIME 32302.8 LOAD: AVG 1.51083 MAX 1.553 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22902 LDB: TIME 32302.8 LOAD: AVG 1.51083 MAX 1.553 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22902 LDB: ============== END OF LOAD BALANCING =============== 32302.8 SMD 2667400 -17.2261 -6.56475 -21.22 0 0 -26.4061 PRESSURE: 2667400 -11055.9 186.787 578.654 186.787 -11380.5 -150.558 565.613 -151.363 -13256.1 GPRESSURE: 2667400 968.848 127.879 565.267 181.982 866.416 -161.22 318.167 -211.619 -695.781 PRESSAVG: 2667400 499.067 154.039 118.895 154.039 727.698 -39.8622 107.328 -37.4959 -1175.61 GPRESSAVG: 2667400 490.138 145.974 119.034 147.707 725.348 -48.6042 110.534 -35.4843 -1175.85 ENERGY: 2667400 6356.5203 12240.3200 5067.5989 237.4357 -113567.2052 1272.8987 1.4187 0.0000 35154.9005 -53236.1124 308.0054 -88391.0129 -53047.2491 308.9615 -11897.5321 379.8277 455014.9951 17.0507 13.2134 SMD 2667500 -17.1563 -6.44876 -21.3426 0 -0 15.8451 PRESSURE: 2667500 -11862.2 71.7898 510.185 71.7898 -11559.3 397.029 503.877 393.419 -13683.7 GPRESSURE: 2667500 293.522 69.2927 212.461 -54.38 520.701 18.9164 190.514 302.744 -1474.67 PRESSAVG: 2667500 500.858 106.427 111.381 106.427 727.141 69.7369 99.8456 69.6083 -1188.49 GPRESSAVG: 2667500 503.557 108.488 105.194 110.778 725.915 67.8174 99.0928 77.6598 -1194.53 ENERGY: 2667500 6446.7222 12282.8113 4977.3200 258.9184 -113603.7390 1137.6024 0.9343 0.0000 35359.3963 -53140.0340 309.7970 -88499.4303 -52948.3449 309.2843 -12368.3783 -220.1498 456196.6938 13.1684 11.6465 SMD 2667600 -17.305 -6.71032 -21.632 0 -0 116.036 PRESSURE: 2667600 -11419.4 -66.8568 172.82 -66.8568 -11476.8 247.04 157.232 241.11 -12915.2 GPRESSURE: 2667600 714.826 87.9145 82.8886 21.0595 932.43 -117.015 122.63 61.9314 -831.937 PRESSAVG: 2667600 531.156 35.2748 55.2222 35.2748 639.228 33.2803 43.7468 30.2205 -1232.24 GPRESSAVG: 2667600 530.628 35.793 66.2556 39.3505 637.597 35.6766 48.834 18.1675 -1232.72 ENERGY: 2667600 6389.1025 12205.0718 5023.3849 251.3551 -113655.1733 1388.3257 1.6837 0.0000 35211.5176 -53184.7319 308.5014 -88396.2495 -52992.5447 309.9967 -11937.1529 271.7730 455936.9773 -20.6200 -21.4989 SMD 2667700 -17.3436 -6.67525 -22.0943 0 -0 276.274 PRESSURE: 2667700 -11541.6 126.902 94.6239 126.902 -11488.5 -75.2218 76.3439 -85.9336 -12704.5 GPRESSURE: 2667700 666.909 37.2295 -59.195 -81.8243 867.082 -40.7185 11.3343 -81.3373 -978.187 PRESSAVG: 2667700 492.567 45.744 40.831 45.744 673.205 20.655 25.3859 11.8656 -1177.24 GPRESSAVG: 2667700 492.29 33.4276 41.4117 49.2533 676.979 27.9222 28.7371 13.9007 -1176.98 ENERGY: 2667700 6415.6978 12079.7750 5045.3850 248.7665 -113490.4408 1300.6239 1.7744 0.0000 35151.4373 -53246.9809 307.9750 -88398.4182 -53062.5961 308.2410 -11911.5506 185.2680 455851.4422 -3.8213 -2.5708 SMD 2667800 -17.0895 -6.97073 -21.9375 0 -0 221.48 PRESSURE: 2667800 -11253.3 206.428 -206.663 206.428 -12110.3 -151.943 -211.797 -159.906 -13607.3 GPRESSURE: 2667800 535.933 34.2658 -180.826 78.8114 210.021 -170.387 -269.662 -69.3258 -1680.59 PRESSAVG: 2667800 627.786 28.3568 -17.9298 28.3568 511.688 -24.7496 -29.5536 -32.8702 -1106.93 GPRESSAVG: 2667800 622.302 47.8264 -28.1192 21.3288 517.623 -38.8115 -35.109 -20.9083 -1101.66 ENERGY: 2667800 6436.0889 12168.7670 4989.5360 251.0643 -113412.9777 1168.1636 1.0280 0.0000 35131.5819 -53266.7480 307.8011 -88398.3299 -53082.6962 308.2093 -12323.6145 -311.5444 456719.2331 10.8493 12.7542 SMD 2667900 -17.2879 -6.97251 -21.6059 0 -0 105.928 PRESSURE: 2667900 -11572.4 195.508 -130.261 195.508 -11529.2 86.4034 -138.938 77.5643 -13573.1 GPRESSURE: 2667900 516.406 20.5516 -180.732 220.676 666.128 159.037 -170.351 73.0485 -1233.42 PRESSAVG: 2667900 592.868 63.3588 58.5925 63.3588 581.029 21.5642 54.4817 13.9569 -1159.47 GPRESSAVG: 2667900 599.933 60.184 63.5777 76.3945 566.671 22.2456 47.2715 2.70214 -1159.12 ENERGY: 2667900 6540.2022 12121.1661 5039.4217 268.1768 -113352.8069 1179.8610 0.8835 0.0000 34949.0685 -53254.0271 306.2020 -88203.0956 -53073.6594 307.9571 -12224.8660 -16.9634 456798.7920 4.8079 2.4954 SMD 2668000 -17.4373 -6.71006 -21.9532 0 -0 226.214 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2668000 -11887.4 34.7047 175.854 34.7047 -11802.9 236.858 165.234 230.149 -13636.7 GPRESSURE: 2668000 343.047 -19.1766 -22.8856 -279.265 197.157 57.2112 145.658 94.5154 -1470.9 PRESSAVG: 2668000 558.455 44.4642 84.5565 44.4642 581.568 -8.79216 75.8117 -16.3365 -1176.5 GPRESSAVG: 2668000 564.19 36.8588 79.1967 39.7284 587.236 -11.4858 85.4406 -19.7411 -1184.01 TIMING: 2668000 CPU: 32311.3, 0.023054/step Wall: 32311.3, 0.023054/step, 29.4002 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2668000 6460.0762 12285.6213 5019.8731 241.5363 -113515.4606 1135.6100 0.5322 0.0000 35131.4343 -53240.7771 307.7998 -88372.2114 -53054.3086 307.9268 -12442.3532 -310.2333 457260.1543 -12.1599 -10.8627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2668000 WRITING COORDINATES TO DCD FILE AT STEP 2668000 WRITING COORDINATES TO RESTART FILE AT STEP 2668000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2668000 FINISHED WRITING RESTART VELOCITIES SMD 2668100 -16.9785 -6.67547 -21.8821 0 -0 201.188 PRESSURE: 2668100 -11069.3 253.884 284.038 253.884 -11319.9 297.954 281.123 299.116 -12884.4 GPRESSURE: 2668100 1012.31 289.166 137.609 128.519 893.697 12.6466 156.374 16.9914 -763.322 PRESSAVG: 2668100 521.031 79.6734 104.388 79.6734 635.367 9.30179 98.4619 8.46686 -1186.34 GPRESSAVG: 2668100 512.391 79.7651 105.33 66.4832 637.125 20.5528 95.126 7.51471 -1177.51 ENERGY: 2668100 6401.1319 12154.0809 5069.3126 241.4753 -113655.1675 1469.9407 0.6829 0.0000 35187.2029 -53131.3404 308.2884 -88318.5433 -52947.4061 308.2966 -11757.8723 380.8953 456116.4733 -9.9820 -9.3308 SMD 2668200 -16.6068 -7.05512 -21.4164 0 -0 39.0355 PRESSURE: 2668200 -12051.1 113.628 -3.13289 113.628 -12094.1 -218.844 -7.47967 -224.08 -13437.6 GPRESSURE: 2668200 393.642 -125.362 -6.97405 -58.1084 392.206 -379.212 -38.266 -163.53 -1304.23 PRESSAVG: 2668200 602.309 -40.4103 20.8569 -40.4103 599.984 -143.117 17.4331 -148.39 -1036.06 GPRESSAVG: 2668200 606.399 -39.0146 29.0996 -35.3571 602.908 -143.868 14.9252 -157.85 -1043.81 ENERGY: 2668200 6390.1585 12227.9926 5018.7685 260.0276 -113404.8613 1077.1761 1.0211 0.0000 35275.4734 -53154.2435 309.0618 -88429.7168 -52968.8092 309.0358 -12527.6139 -172.7946 456829.1310 55.4095 55.1664 SMD 2668300 -17.1045 -7.22347 -21.2852 0 0 -6.88606 PRESSURE: 2668300 -11593.7 175.584 -93.7104 175.584 -12482.9 -114.128 -97.5116 -124.183 -13331.6 GPRESSURE: 2668300 265.315 20.454 -53.5824 -22.2669 151.099 -67.4555 -15.0215 -139.601 -1384.05 PRESSAVG: 2668300 467.162 -49.9963 27.7176 -49.9963 638.557 -38.587 24.3084 -48.053 -1108.49 GPRESSAVG: 2668300 465.822 -41.0406 31.0372 -55.61 638.38 -31.5478 25.7531 -28.2748 -1107.53 ENERGY: 2668300 6409.5850 12168.7407 4977.4564 229.4511 -113514.7293 1199.7443 0.7138 0.0000 35294.7499 -53234.2881 309.2306 -88529.0380 -53054.3722 309.2027 -12469.3922 -322.5447 455638.4149 -0.9238 -1.1096 SMD 2668400 -17.4128 -6.97651 -21.3007 0 0 -1.82545 PRESSURE: 2668400 -11603.8 13.0675 514.414 13.0675 -11384.4 -225.12 506.27 -225.535 -12745.9 GPRESSURE: 2668400 684.895 -148.988 263.182 -32.4924 1120.36 -84.8496 480.893 -125.295 -845.868 PRESSAVG: 2668400 534.041 -50.5839 126.843 -50.5839 639.958 -71.7145 121.115 -73.9474 -1265.32 GPRESSAVG: 2668400 534.676 -48.135 115.131 -41.2679 634.207 -79.4754 127.46 -81.3095 -1261.24 ENERGY: 2668400 6362.6438 12091.9124 5033.5191 231.0187 -113588.0543 1257.8724 0.6482 0.0000 35330.5345 -53279.9053 309.5442 -88610.4398 -53094.2445 309.3831 -11911.3818 319.7946 455843.3784 -30.4396 -30.7849 SMD 2668500 -17.3764 -6.86623 -21.5271 0 -0 76.453 PRESSURE: 2668500 -11545.9 -46.5336 656.58 -46.5336 -12447.5 -215.087 646.013 -204.766 -14121.4 GPRESSURE: 2668500 483.888 1.6828 523.527 -45.6489 15.3303 -101.709 501.152 -190.621 -1737.91 PRESSAVG: 2668500 455.689 11.7512 106.124 11.7512 526.892 -150.222 96.148 -145.994 -1001.18 GPRESSAVG: 2668500 453.456 7.43649 111.559 2.73986 531.194 -148.113 89.7863 -144.407 -994.421 ENERGY: 2668500 6426.0415 12227.0683 5064.1508 252.8068 -113580.8598 1156.8315 1.2295 0.0000 35174.0781 -53278.6534 308.1734 -88452.7314 -53088.4866 308.5238 -12704.9367 -412.8977 455636.9925 -6.1985 -3.2570 SMD 2668600 -17.3757 -6.5561 -21.9236 0 -0 213.853 PRESSURE: 2668600 -11311.1 89.788 505.897 89.788 -11652.2 -86.9246 495.849 -83.7317 -13726.2 GPRESSURE: 2668600 718.396 157.371 398.63 107.654 726.162 -180.473 380.611 -0.139583 -1360.9 PRESSAVG: 2668600 561.75 143.416 125.968 143.416 630.458 -133.61 115.72 -126.311 -1123.32 GPRESSAVG: 2668600 554.532 143.321 131.109 149.756 627.183 -140.226 118.033 -125.221 -1126.56 ENERGY: 2668600 6320.6257 12184.7887 4986.6113 242.3676 -113425.5123 1068.2298 0.8975 0.0000 35401.0159 -53220.9757 310.1617 -88621.9916 -53029.3639 308.7861 -12229.8215 27.8874 456011.1159 22.9620 18.3866 SMD 2668700 -17.233 -6.23344 -21.9707 0 -0 229.859 PRESSURE: 2668700 -11340.3 43.9004 77.1434 43.9004 -11100.7 -34.3781 64.523 -36.7319 -13345.6 GPRESSURE: 2668700 840.92 2.39936 61.527 92.7624 1072.28 -61.7436 3.07207 -114.442 -942.117 PRESSAVG: 2668700 540.468 33.2689 74 33.2689 671.234 -148.25 60.2651 -148.385 -1121.72 GPRESSAVG: 2668700 547.632 30.2472 59.2265 40.0887 671.266 -150.191 58.6804 -151.894 -1125.37 ENERGY: 2668700 6339.3677 12207.7949 5068.9021 251.2061 -113398.5517 1259.1884 2.0132 0.0000 35036.2078 -53233.8713 306.9655 -88270.0791 -53045.8192 308.3019 -11928.8701 323.6943 456394.8878 29.9934 31.1771 SMD 2668800 -17.8145 -6.29976 -21.3434 0 -0 11.5936 PRESSURE: 2668800 -11547.9 498.561 95.7808 498.561 -11699 -50.77 89.4504 -47.1425 -13249.2 GPRESSURE: 2668800 632.454 229.628 169.86 443.749 531.931 -102.532 -115.11 -146.763 -1026.34 PRESSAVG: 2668800 452.013 -12.6194 4.54671 -12.6194 629.83 25.3792 -3.82594 25.012 -1072.16 GPRESSAVG: 2668800 457.481 -9.55539 14.4928 -17.4926 635.587 28.0458 -10.8781 30.3021 -1075.96 ENERGY: 2668800 6361.4549 12194.8337 4992.7952 247.1930 -113458.7338 1439.4773 3.3854 0.0000 34932.3239 -53287.2704 306.0553 -88219.5943 -53097.5300 307.5229 -12165.3515 46.0139 457490.7604 3.2279 5.7025 SMD 2668900 -18.0215 -6.7953 -21.3074 0 0 -1.24175 PRESSURE: 2668900 -11508.6 274.297 -47.1972 274.297 -11488.5 140.29 -54.7861 144.647 -13478.3 GPRESSURE: 2668900 593.937 290.757 37.9782 242.55 841.834 86.0076 -186.368 82.7978 -1224.45 PRESSAVG: 2668900 652.287 97.8001 -25.5265 97.8001 571.929 -96.3781 -33.9276 -92.9429 -1164.91 GPRESSAVG: 2668900 647.886 100.234 -33.9337 97.656 560.885 -88.4963 -22.8373 -96.615 -1162.33 ENERGY: 2668900 6374.9678 12201.8638 5018.2638 221.7499 -113343.6690 1109.3619 2.5118 0.0000 35140.0534 -53274.8966 307.8753 -88414.9500 -53091.4520 307.9714 -12158.4800 70.4393 457095.3292 19.7696 15.4815 SMD 2669000 -17.9951 -6.53345 -21.6299 0 -0 110.421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2669000 -12031.9 266.85 376.998 266.85 -11867.5 21.216 364.752 18.8808 -12991.3 GPRESSURE: 2669000 184.025 188.174 173.633 196.406 565.171 -18.7966 208.45 -106.522 -954.541 PRESSAVG: 2669000 509.502 92.2058 -9.57844 92.2058 661.461 -69.26 -19.421 -70.2695 -1198.4 GPRESSAVG: 2669000 505.392 84.8219 -5.21387 94.2299 667.193 -69.318 -17.8766 -75.0636 -1194.95 TIMING: 2669000 CPU: 32334.3, 0.0229804/step Wall: 32334.3, 0.0229804/step, 29.3 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2669000 6432.1766 12249.3669 5018.4810 238.9674 -113745.1229 1470.1192 1.1603 0.0000 35111.9738 -53222.8776 307.6293 -88334.8515 -53039.5069 307.8733 -12296.8969 -68.4483 456228.8290 -9.1469 -7.4552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2669000 WRITING COORDINATES TO DCD FILE AT STEP 2669000 WRITING COORDINATES TO RESTART FILE AT STEP 2669000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2669000 FINISHED WRITING RESTART VELOCITIES SMD 2669100 -17.3845 -6.79916 -21.6286 0 -0 109.623 PRESSURE: 2669100 -11554.4 236.95 -113.289 236.95 -11295.1 -99.0614 -123.71 -95.6712 -12764.2 GPRESSURE: 2669100 866.471 155.977 -154.662 102.273 929.373 -30.6672 -208.975 -19.4515 -915.406 PRESSAVG: 2669100 624.005 37.5538 69.4573 37.5538 576.006 -152.885 56.5023 -149.696 -1228.71 GPRESSAVG: 2669100 632.367 38.8994 72.1756 35.8078 580.142 -150.554 65.1818 -153.717 -1228.81 ENERGY: 2669100 6358.1394 12194.1806 5029.3068 230.2679 -113340.2013 1318.6899 0.7701 0.0000 34994.7798 -53214.0668 306.6025 -88208.8466 -53030.5400 308.8410 -11871.2455 293.4796 456582.1250 -9.5672 -5.4345 SMD 2669200 -16.8578 -6.50241 -21.4681 0 -0 53.5324 PRESSURE: 2669200 -11664.1 -297.362 76.3874 -297.362 -12335.4 -114.147 70.0401 -108.64 -13193.1 GPRESSURE: 2669200 440.89 -279.413 2.63823 -341.975 -56.749 -66.0453 -72.2867 -35.7617 -1324.74 PRESSAVG: 2669200 582.971 64.8673 67.2287 64.8673 540.513 -97.5706 58.6298 -91.659 -1167.15 GPRESSAVG: 2669200 574.908 73.5229 69.0485 65.0233 540.093 -105.196 48.5971 -86.5085 -1173.05 ENERGY: 2669200 6381.7599 12124.7900 5006.4353 229.8283 -113333.8965 1160.6262 1.4990 0.0000 35151.5003 -53277.4575 307.9756 -88428.9578 -53087.8944 308.4064 -12397.5362 -313.5329 457226.3019 -14.5562 -19.3511 SMD 2669300 -16.8454 -5.90015 -21.1279 0 0 -64.9833 PRESSURE: 2669300 -11743.3 39.2803 194.303 39.2803 -12201 -241.977 194.948 -238.537 -13379.1 GPRESSURE: 2669300 529.311 88.9308 3.79324 40.396 106.551 -157.211 122.305 -167.552 -1202.63 PRESSAVG: 2669300 637.675 14.1468 65.5476 14.1468 502.306 -124.59 62.6556 -120.341 -1140.66 GPRESSAVG: 2669300 644.647 22.8486 58.0046 6.77697 494.218 -128.391 52.4486 -107.113 -1142.78 ENERGY: 2669300 6412.6380 12149.8873 5032.9505 264.4649 -113236.2499 998.2690 0.6943 0.0000 35155.4181 -53221.9277 308.0099 -88377.3458 -53032.3016 308.7169 -12441.1332 -188.9239 457598.5712 -0.2252 -1.3046 SMD 2669400 -17.4145 -6.3395 -20.9383 0 0 -131.221 PRESSURE: 2669400 -11565 198.911 -63.5888 198.911 -11788.5 -79.0546 -61.2955 -71.5545 -13151.4 GPRESSURE: 2669400 578.911 105.116 -8.11987 62.8825 662.553 26.124 -302.844 -33.7374 -1120.55 PRESSAVG: 2669400 721.405 84.6399 38.7114 84.6399 394.259 -4.1246 38.9778 2.87283 -1128.81 GPRESSAVG: 2669400 716.687 67.5828 36.4068 83.2965 403.301 -3.28353 45.1123 0.114202 -1123.4 ENERGY: 2669400 6384.8523 12184.8273 4990.5801 248.9682 -113513.0449 1126.0269 0.8454 0.0000 35386.4259 -53190.5187 310.0339 -88576.9447 -52994.3199 308.6297 -12168.3067 40.3055 455776.3427 -4.3823 -1.1386 SMD 2669500 -17.9871 -6.51563 -21.4208 0 -0 36.0594 PRESSURE: 2669500 -11196.4 -75.9213 43.8154 -75.9213 -11352.8 62.356 40.7311 75.4717 -13038.4 GPRESSURE: 2669500 690.278 -59.688 -37.3354 45.9419 589.756 100.751 40.1261 72.0605 -1124.84 PRESSAVG: 2669500 729.021 -20.9004 83.4105 -20.9004 360.018 -66.3729 82.2274 -56.1652 -1046.87 GPRESSAVG: 2669500 723.762 -23.174 91.0262 -11.2445 359.737 -65.0951 82.7937 -73.73 -1052.55 ENERGY: 2669500 6309.3348 12269.3458 4969.9637 283.4491 -113108.7220 993.3938 1.6981 0.0000 35076.7177 -53204.8190 307.3204 -88281.5368 -53023.0712 308.4935 -11862.5017 51.7319 455624.6155 14.0557 10.3156 SMD 2669600 -18.1239 -6.33722 -21.5578 0 -0 83.3083 PRESSURE: 2669600 -11734.2 250.31 -3.02318 250.31 -11803.1 -563.38 -4.7496 -541.788 -13662.4 GPRESSURE: 2669600 456.326 -26.5248 -1.3342 1.5255 579.116 -349.351 23.3925 -195.049 -1451.37 PRESSAVG: 2669600 646.589 14.3892 139.108 14.3892 452.442 -97.7523 136.474 -78.5011 -1134.7 GPRESSAVG: 2669600 654.088 24.865 138.7 1.92208 459.081 -87.6328 142.828 -69.4681 -1130.62 ENERGY: 2669600 6382.2360 12230.7753 4900.5413 256.2384 -113326.7025 1065.9414 1.9355 0.0000 35345.5151 -53143.5195 309.6754 -88489.0346 -52955.5925 308.7453 -12399.8583 -138.6437 456227.5097 -11.8895 -5.8186 SMD 2669700 -17.9955 -6.25272 -21.6883 0 -0 128.295 PRESSURE: 2669700 -11400.9 91.0794 -145.657 91.0794 -11610.5 -90.607 -148.801 -75.5842 -13017 GPRESSURE: 2669700 763.279 -121.303 -6.35439 97.1278 686.663 -72.3093 -206.949 6.66016 -953.768 PRESSAVG: 2669700 683.435 10.4566 -19.7504 10.4566 517.808 -76.3976 -21.1523 -58.0673 -1206.64 GPRESSAVG: 2669700 681.591 -2.0592 -27.9755 26.5314 511.53 -81.7531 -15.542 -51.4788 -1203.64 ENERGY: 2669700 6358.7420 12358.1733 5067.4585 252.4702 -113467.4475 1234.4793 1.0941 0.0000 35130.7877 -53064.2424 307.7941 -88195.0301 -52876.8494 309.1376 -12009.4304 165.3913 456697.0624 -1.7989 -3.5073 SMD 2669800 -17.5126 -6.22474 -21.3271 0 -0 2.45249 PRESSURE: 2669800 -11842.8 -56.1793 -50.619 -56.1793 -11925.3 -149.848 -47.3608 -146.528 -13703.1 GPRESSURE: 2669800 507.393 79.7567 72.3097 -112.768 494.946 -182.054 129.033 -117.34 -1649.57 PRESSAVG: 2669800 640.759 16.0607 21.6633 16.0607 465.826 -128.212 23.6165 -117.458 -1223.59 GPRESSAVG: 2669800 644.215 22.7766 30.1898 12.121 464.815 -128.679 12.1162 -129.979 -1227.63 ENERGY: 2669800 6434.8027 12287.5732 4990.4849 252.7197 -113512.4939 1234.7226 1.0583 0.0000 35203.4204 -53107.7122 308.4305 -88311.1326 -52921.9294 309.8196 -12490.4094 -215.7421 456506.3225 -39.0025 -39.5346 SMD 2669900 -17.3982 -6.37733 -21.2451 0 0 -26.3775 PRESSURE: 2669900 -11780.7 20.2346 -120.043 20.2346 -11585.6 -117.11 -119.986 -118.369 -13155.7 GPRESSURE: 2669900 726.172 50.1331 -108.66 74.923 715.19 -165.656 -42.8552 -46.2077 -1226.42 PRESSAVG: 2669900 663.18 24.2292 11.6388 24.2292 506.008 -101.408 8.95579 -101.419 -1195.58 GPRESSAVG: 2669900 663.758 16.7573 3.63085 21.8676 501.489 -115.238 13.4649 -92.6821 -1193.35 ENERGY: 2669900 6455.9959 12223.8125 4979.9334 248.3988 -113262.9713 1191.7048 1.0430 0.0000 35101.5947 -53060.4881 307.5383 -88162.0828 -52872.7620 308.7826 -12174.0150 71.6461 455724.7211 -8.7989 -9.3668 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2670000 -17.2928 -6.23807 -21.5076 0 -0 64.4801 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2670000 -11348.8 -158.039 346.223 -158.039 -12101.1 -238.97 345.66 -242.638 -12911.9 GPRESSURE: 2670000 841.986 -41.4862 167.595 -95.445 312.881 -175.986 227.972 20.1524 -1080.2 PRESSAVG: 2670000 642.497 51.3775 53.3931 51.3775 563.674 -128.322 55.7117 -130.297 -1187.92 GPRESSAVG: 2670000 631.886 57.5214 59.9121 46.7725 564.767 -121.242 45.3969 -127.151 -1185.08 TIMING: 2670000 CPU: 32357.2, 0.022942/step Wall: 32357.2, 0.022942/step, 29.2447 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670000 6340.1736 12218.6114 4945.3528 234.2647 -113356.5340 1269.6246 0.5672 0.0000 35309.0114 -53038.9284 309.3556 -88347.9398 -52853.0171 308.2142 -12120.6217 24.8894 455361.2391 6.0843 3.8583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2670000 WRITING COORDINATES TO DCD FILE AT STEP 2670000 WRITING COORDINATES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART VELOCITIES SMD 2670100 -17.2329 -6.48063 -21.7019 0 -0 131.638 PRESSURE: 2670100 -11243.8 -438.495 -56.4908 -438.495 -11737 -19.0308 -60.1542 -29.2525 -13150.7 GPRESSURE: 2670100 622.974 -310.185 -183.066 -450.833 877.008 145.828 -11.3442 -49.4861 -1048.3 PRESSAVG: 2670100 605.147 -38.269 98.7211 -38.269 550.539 -56.5211 95.8802 -62.0156 -1101.97 GPRESSAVG: 2670100 607.133 -42.1419 89.5749 -39.549 558.384 -51.6672 108.814 -63.631 -1103.32 ENERGY: 2670100 6419.3716 12271.5930 5010.9716 249.1690 -113555.7300 1381.3314 0.7476 0.0000 35197.3410 -53025.2048 308.3772 -88222.5458 -52838.2629 309.3680 -12043.8395 150.5602 455900.3685 17.9042 20.7332 SMD 2670200 -16.896 -6.30963 -21.2817 0 0 -14.711 PRESSURE: 2670200 -10935.1 -34.7595 337.667 -34.7595 -11189.4 78.9763 329.256 62.4686 -13057.7 GPRESSURE: 2670200 922.246 36.7497 44.1905 32.9084 1060.06 -8.40824 126.465 -63.8905 -889.716 PRESSAVG: 2670200 617.355 -29.7466 88.1661 -29.7466 631.994 -120.725 81.1769 -135.821 -1236.79 GPRESSAVG: 2670200 623.312 -19.8841 92.5144 -26.1147 627.155 -109.434 76.7002 -141.622 -1234.23 ENERGY: 2670200 6463.6112 12269.0511 4994.7623 241.5960 -113521.0477 1324.4164 1.4072 0.0000 35211.9345 -53014.2690 308.5051 -88226.2035 -52831.8376 309.0432 -11727.3981 364.1952 455726.6236 4.1853 5.4121 SMD 2670300 -16.7751 -5.93336 -21.0311 0 0 -102.109 PRESSURE: 2670300 -11680.5 -141.261 240.775 -141.261 -11558 -198.758 230.426 -210.057 -13686.5 GPRESSURE: 2670300 339.656 147.243 -25.9199 -18.3682 527.834 -161.967 47.5954 -107.26 -1438.01 PRESSAVG: 2670300 508.785 47.7832 0.0201914 47.7832 594.854 -160.226 -11.3866 -177.643 -1104.6 GPRESSAVG: 2670300 516.051 41.8122 1.42076 54.8563 592.946 -174.756 -6.8136 -170.499 -1107.05 ENERGY: 2670300 6417.4921 12250.3975 5027.7638 244.3437 -113090.0641 985.2373 1.4070 0.0000 35169.9079 -52993.5148 308.1369 -88163.4227 -52810.4733 309.3578 -12308.3215 -190.1732 456479.3708 -0.3203 0.6490 SMD 2670400 -16.9791 -6.26972 -21.278 0 0 -16.6846 PRESSURE: 2670400 -11414.6 -677.611 415.506 -677.611 -11436.5 -288.037 409.405 -296.956 -13007.3 GPRESSURE: 2670400 777.375 -410.996 339.192 -294.833 1068.72 -272.18 439.051 -246.815 -767.17 PRESSAVG: 2670400 520.294 22.3601 153.602 22.3601 648.81 -102.653 147.616 -111.394 -1196.24 GPRESSAVG: 2670400 519.5 26.2273 153.094 16.3574 648.576 -98.5432 143.996 -122.059 -1196.56 ENERGY: 2670400 6464.4453 12226.7573 5064.5600 258.3850 -113390.2140 1380.4205 1.6902 0.0000 35078.0634 -52915.8922 307.3322 -87993.9556 -52731.4786 308.9578 -11952.8076 359.6421 455806.8293 -9.0455 -9.4934 SMD 2670500 -17.2477 -6.35607 -21.3743 0 -0 16.4314 PRESSURE: 2670500 -12515.4 -18.2224 386.817 -18.2224 -11921.4 145.946 381.424 133.5 -13729.3 GPRESSURE: 2670500 -73.1283 -61.8303 206.239 154.472 404.854 -115.059 266.011 -114.74 -1522.48 PRESSAVG: 2670500 436.09 -36.3496 252.128 -36.3496 598.345 -145.713 247.095 -157.808 -1010.48 GPRESSAVG: 2670500 436.365 -30.3062 252.093 -46.0598 596.841 -155.586 244.632 -142.605 -1016.66 ENERGY: 2670500 6444.7465 12156.1664 5000.5983 240.1201 -113249.6189 1069.3331 0.9238 0.0000 35328.6713 -53009.0594 309.5278 -88337.7306 -52825.9915 309.1544 -12722.0194 -396.9184 455452.5153 7.9832 5.5165 SMD 2670600 -17.6243 -6.13244 -21.4468 0 -0 41.2866 PRESSURE: 2670600 -11431.4 167.966 209.859 167.966 -11335 18.3137 205.222 7.98034 -12733.4 GPRESSURE: 2670600 921.86 309.053 121.31 410.889 914.509 26.7012 146.989 79.2804 -767.128 PRESSAVG: 2670600 440.649 98.3824 7.92317 98.3824 526.797 -92.4078 1.91317 -103.275 -1123.77 GPRESSAVG: 2670600 430.256 96.9232 6.45549 103.427 525.012 -82.5837 1.93866 -106.927 -1123.47 ENERGY: 2670600 6327.2285 12214.9814 5007.0342 242.7930 -113396.3636 1351.6580 1.0177 0.0000 35129.3667 -53122.2840 307.7817 -88251.6507 -52938.9572 309.4209 -11833.2670 356.4139 455013.8480 -52.1090 -56.0689 SMD 2670700 -17.8107 -6.2631 -21.8225 0 -0 171.451 PRESSURE: 2670700 -11292.7 36.2295 -215.776 36.2295 -11725.6 -260.49 -217.045 -274.439 -12432.9 GPRESSURE: 2670700 891.83 8.28837 -347.311 179.962 795.114 -141.597 -248.728 -208.009 -598.06 PRESSAVG: 2670700 492.054 -13.1956 53.2676 -13.1956 604.644 -91.8006 48.9941 -101.911 -1030.97 GPRESSAVG: 2670700 486.888 -11.621 58.1983 -4.64791 609.733 -90.245 51.1337 -105.829 -1029.66 ENERGY: 2670700 6340.9343 12127.0715 4978.4904 241.6253 -113457.8589 1315.1859 1.6773 0.0000 35371.7329 -53081.1412 309.9051 -88452.8741 -52895.6376 308.4192 -11817.0618 362.9614 455455.7484 21.9087 22.3188 SMD 2670800 -17.6509 -6.35331 -21.3782 0 -0 16.7318 PRESSURE: 2670800 -11943.5 -191.704 -98.3827 -191.704 -11622.9 -32.7865 -102.802 -52.7972 -12621.4 GPRESSURE: 2670800 121.639 66.6605 -148.253 -47.3427 404.663 -37.32 69.7232 16.7633 -1164.16 PRESSAVG: 2670800 429.26 -1.07098 -45.6978 -1.07098 590.158 -137.357 -49.0895 -153.507 -1047.45 GPRESSAVG: 2670800 442.344 -17.3557 -35.2334 -4.00643 590.237 -142.353 -52.4184 -143.407 -1052.76 ENERGY: 2670800 6420.8787 12182.5015 5040.3903 250.8891 -113271.9923 1131.8604 2.0692 0.0000 35149.6163 -53093.7868 307.9591 -88243.4031 -52905.9284 309.1937 -12062.6210 -212.6204 456159.1610 -9.3448 -6.7252 SMD 2670900 -17.3565 -6.01029 -21.1726 0 0 -55.0131 PRESSURE: 2670900 -11055.7 38.0214 367.865 38.0214 -11274.3 -250.105 365.36 -247.918 -12770.1 GPRESSURE: 2670900 994.155 94.639 303.394 -49.2332 671.616 -212.054 293.475 -123.654 -920.347 PRESSAVG: 2670900 521.391 68.4901 -34.9264 68.4901 507.414 -89.6967 -35.7503 -98.7826 -1038.39 GPRESSAVG: 2670900 517.166 81.9344 -42.7784 62.8124 507.079 -92.6654 -30.4702 -106.84 -1028.86 ENERGY: 2670900 6413.6177 12171.8757 5070.4175 234.3011 -113193.5156 1060.1376 2.1931 0.0000 35136.9151 -53104.0579 307.8478 -88240.9730 -52916.8162 307.7466 -11700.0309 248.4745 455393.8725 -3.1967 -1.5379 SMD 2671000 -16.9404 -5.86542 -21.5929 0 -0 90.6313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2671000 -12162.8 118.487 103.703 118.487 -11770.7 -396.657 107.714 -399.022 -13566.8 GPRESSURE: 2671000 184.791 257.731 -31.3405 156.47 601.195 -277.731 45.7635 -118.012 -1112.23 PRESSAVG: 2671000 407.715 90.5954 140.492 90.5954 637.829 -97.0634 140.86 -97.847 -994.746 GPRESSAVG: 2671000 416.412 78.7753 133.301 92.7637 638.482 -86.9173 141.298 -94.0725 -994.007 TIMING: 2671000 CPU: 32380.2, 0.0229662/step Wall: 32380.2, 0.0229662/step, 29.2691 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2671000 6475.4043 12170.1404 5038.3531 247.6476 -113255.5044 1032.8929 0.8231 0.0000 35105.2570 -53184.9860 307.5704 -88290.2430 -53002.8945 307.5375 -12500.0852 -108.7485 455706.3771 16.9327 20.2958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2671000 WRITING COORDINATES TO DCD FILE AT STEP 2671000 WRITING COORDINATES TO RESTART FILE AT STEP 2671000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2671000 FINISHED WRITING RESTART VELOCITIES SMD 2671100 -16.5909 -6.00818 -21.6735 0 -0 118.293 PRESSURE: 2671100 -12669.3 143.833 334.595 143.833 -11834.2 -46.4144 333.215 -51.7083 -14048.7 GPRESSURE: 2671100 -218.092 66.6286 189.85 91.3803 397.768 113.717 244.363 -120.832 -1680.05 PRESSAVG: 2671100 507.254 116.831 79.1609 116.831 626.321 -55.3964 81.2104 -60.6739 -1096.59 GPRESSAVG: 2671100 502.998 128.53 74.643 125.041 626.01 -57.3995 77.2456 -64.5715 -1092.51 ENERGY: 2671100 6433.7055 12265.1893 4964.1801 251.1154 -113280.8596 1029.8365 1.1897 0.0000 35061.3977 -53274.2454 307.1862 -88335.6430 -53092.0943 307.7960 -12850.7105 -500.1255 456502.1880 12.3290 12.1672 SMD 2671200 -16.5664 -6.36224 -21.495 0 -0 55.9362 PRESSURE: 2671200 -11176.7 49.034 325.72 49.034 -11606.9 234.209 319.519 241.259 -13112.9 GPRESSURE: 2671200 1082.95 278.487 330.734 131.694 706.224 185.271 383.291 178.158 -912.501 PRESSAVG: 2671200 602.89 85.4582 37.6565 85.4582 607.394 -69.4411 33.4655 -68.0059 -1207.66 GPRESSAVG: 2671200 593.716 89.607 42.9054 87.6775 609.66 -72.1719 27.5633 -72.7484 -1209.97 ENERGY: 2671200 6408.8092 12197.9077 4963.3868 244.1789 -113337.4222 1211.7882 0.9756 0.0000 35060.7992 -53249.5765 307.1809 -88310.3757 -53070.5403 307.7652 -11965.5222 292.2229 455974.0960 0.8741 -2.1979 LDB: ============= START OF LOAD BALANCING ============== 32392.4 LDB: ============== END OF LOAD BALANCING =============== 32392.4 SMD 2671300 -17.2722 -6.43022 -21.7949 0 -0 159.763 PRESSURE: 2671300 -11765.6 -0.10255 -149.944 -0.10255 -12280.2 164.614 -152.985 163.529 -13285 GPRESSURE: 2671300 223.687 -107.355 -138.2 64.7897 125.576 202.517 -48.7236 126.687 -1283.69 PRESSAVG: 2671300 644.799 47.2109 12.0855 47.2109 600.767 -50.6273 6.00245 -47.8021 -1173.74 GPRESSAVG: 2671300 647.817 40.5591 16.0091 39.3466 598.963 -52.036 16.4633 -49.9046 -1177.78 ENERGY: 2671300 6453.4196 12262.9430 5032.8396 230.0946 -113108.7977 914.6376 0.6023 0.0000 34897.0767 -53317.1842 305.7465 -88214.2609 -53131.2484 308.2788 -12443.6157 -311.4755 456267.0891 23.9423 22.9982 LDB: ============= START OF LOAD BALANCING ============== 32394.7 LDB: TIME 32394.7 LOAD: AVG 1.5116 MAX 1.56 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22993 LDB: TIME 32394.7 LOAD: AVG 1.5116 MAX 1.56 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22993 LDB: ============== END OF LOAD BALANCING =============== 32394.7 SMD 2671400 -17.8151 -6.63633 -22.0748 0 -0 256.645 PRESSURE: 2671400 -11347.2 -5.53232 496.207 -5.53232 -11999 -86.9469 496.597 -90.7357 -13274.1 GPRESSURE: 2671400 615.872 -79.2409 264.455 115.986 501.156 71.6446 198.889 -104.162 -1167.54 PRESSAVG: 2671400 612.725 20.6908 20.4748 20.6908 507.353 -112.126 18.3803 -114.827 -1145.5 GPRESSAVG: 2671400 618.967 15.0328 15.8664 20.894 508.112 -112.197 18.4918 -118.945 -1150.86 ENERGY: 2671400 6415.6994 12079.5273 5077.1927 229.9286 -113490.9079 1271.2416 0.5050 0.0000 35061.2778 -53355.5356 307.1851 -88416.8134 -53172.4538 308.1368 -12206.7944 -16.8372 455855.2846 -8.4740 -7.9266 SMD 2671500 -18.0121 -6.51264 -21.3943 0 -0 19.9071 PRESSURE: 2671500 -11415.8 82.4723 102.466 82.4723 -12244 -173.273 106.636 -172.743 -13701.9 GPRESSURE: 2671500 673.427 206.875 -94.9037 205.805 326.219 -166.105 19.6149 -88.7497 -1230.5 PRESSAVG: 2671500 689.118 42.0773 14.7032 42.0773 608.114 47.6258 16.6409 45.2232 -1248.82 GPRESSAVG: 2671500 686.193 52.5287 18.6431 49.7925 603.846 49.0289 12.9332 41.0115 -1245.93 ENERGY: 2671500 6446.7972 12205.2832 5038.4037 235.5791 -113593.9046 1138.4969 1.0486 0.0000 35180.5907 -53347.7054 308.2305 -88528.2961 -53162.9364 308.0909 -12453.8911 -76.9530 454690.0419 16.1378 14.7036 SMD 2671600 -17.7364 -6.356 -21.2642 0 0 -25.632 PRESSURE: 2671600 -11873.6 86.8244 -79.1124 86.8244 -12299.4 -177.933 -72.7199 -182.399 -13756 GPRESSURE: 2671600 491.337 35.0704 -35.346 -29.6919 194.638 -15.8616 14.4877 -42.9328 -1407.1 PRESSAVG: 2671600 718.56 107.588 49.251 107.588 609.704 -98.862 55.1831 -102.708 -1216.6 GPRESSAVG: 2671600 719.518 110.532 38.0457 90.8553 613.168 -99.8783 51.6729 -91.3662 -1220.15 ENERGY: 2671600 6419.7144 12120.6365 5030.0568 245.8715 -113496.0780 1127.4457 2.4567 0.0000 35229.9782 -53319.9184 308.6632 -88549.8966 -53135.9166 308.5506 -12643.0247 -240.3758 455084.2817 37.2200 37.5107 SMD 2671700 -17.7928 -6.44641 -21.0653 0 0 -95.0885 PRESSURE: 2671700 -11025.1 420.248 269.476 420.248 -11814.9 -224.681 273.693 -218.125 -12938.6 GPRESSURE: 2671700 1003.08 462.372 96.4875 433.912 503.922 -202.62 54.146 -216.476 -936.292 PRESSAVG: 2671700 743.775 87.1422 -14.6552 87.1422 457.475 -63.9353 -6.31076 -62.3113 -1226.72 GPRESSAVG: 2671700 745.658 76.3308 -4.99056 93.8427 454.03 -60.2502 -14.6418 -65.6176 -1222.21 ENERGY: 2671700 6336.2818 12274.9099 5005.9917 250.6616 -113417.6456 1194.7253 1.4884 0.0000 35126.0613 -53227.5257 307.7527 -88353.5870 -53036.0136 308.4352 -11926.1949 190.2355 455886.1554 -8.4904 -7.5065 SMD 2671800 -17.6468 -6.16979 -21.5098 0 -0 58.9941 PRESSURE: 2671800 -12249.2 32.5926 234.716 32.5926 -12147 -24.7186 231.421 -17.516 -13347.3 GPRESSURE: 2671800 53.064 -67.696 -54.87 69.4307 230.992 -145.041 -42.5925 -86.0088 -1360.09 PRESSAVG: 2671800 600.592 108.467 -43.6623 108.467 429.118 7.26476 -43.062 15.6116 -1037.93 GPRESSAVG: 2671800 604.612 107.042 -46.1662 118.151 424.27 4.03421 -27.3531 8.90623 -1037.29 ENERGY: 2671800 6330.7046 12338.2086 5018.8166 253.7077 -113449.6026 1084.1750 0.3356 0.0000 35138.5327 -53285.1219 307.8620 -88423.6546 -53095.2342 308.6201 -12581.1785 -358.6766 456488.7180 -2.7390 -2.8023 SMD 2671900 -17.5901 -5.73606 -21.7313 0 -0 135.582 PRESSURE: 2671900 -11738.9 206.486 -95.9582 206.486 -11969.6 213.864 -103.171 207.144 -12902 GPRESSURE: 2671900 533.421 70.2536 46.6853 255.158 329.053 203.297 126.066 157.137 -1105.59 PRESSAVG: 2671900 443.592 41.8958 49.875 41.8958 569.53 -4.62244 45.7509 -4.24263 -1023.7 GPRESSAVG: 2671900 441.091 45.8148 39.7442 25.5493 575.376 -3.93156 41.3563 0.357995 -1021.35 ENERGY: 2671900 6290.8576 12337.6513 5055.8244 225.1982 -113403.8934 1140.2650 0.4239 0.0000 35139.2336 -53214.4393 307.8681 -88353.6730 -53029.3322 308.7697 -12203.4870 -81.0371 455502.0807 -3.5252 -1.6264 SMD 2672000 -17.4798 -5.53 -21.5447 0 -0 70.4326 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2672000 -11565.6 -74.8874 -111.849 -74.8874 -11560.1 120.353 -112.309 119.875 -13247.7 GPRESSURE: 2672000 462.585 -72.3087 -45.3357 -128.63 381.004 -28.7121 -54.153 -152.976 -1355.19 PRESSAVG: 2672000 578.53 59.5748 29.4945 59.5748 631.718 -45.1326 28.7646 -47.186 -1095.55 GPRESSAVG: 2672000 573.028 62.2807 47.1244 71.314 632.181 -46.8345 34.5019 -44.9722 -1103.59 TIMING: 2672000 CPU: 32403.3, 0.0230528/step Wall: 32403.3, 0.0230528/step, 29.3731 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2672000 6396.1052 12310.0164 5021.1532 250.9978 -113284.5589 1171.5122 0.3905 0.0000 35061.1586 -53073.2251 307.1841 -88134.3837 -52887.6482 308.6145 -12124.4361 -170.5321 455946.7612 38.2340 33.8734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2672000 WRITING COORDINATES TO DCD FILE AT STEP 2672000 WRITING COORDINATES TO RESTART FILE AT STEP 2672000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2672000 FINISHED WRITING RESTART VELOCITIES SMD 2672100 -17.2139 -5.58833 -21.4907 0 -0 51.3205 PRESSURE: 2672100 -11426.3 115.531 58.4979 115.531 -11271 137.812 54.3498 145.128 -13297 GPRESSURE: 2672100 593.004 67.8303 88.2029 -27.6296 729.515 -65.3881 90.1592 78.012 -1246.63 PRESSAVG: 2672100 552.105 29.9109 3.72682 29.9109 573.753 43.1323 -0.183311 44.6516 -1190.69 GPRESSAVG: 2672100 549.636 26.4657 5.03412 29.2339 579.601 49.467 -0.16262 45.3514 -1179.9 ENERGY: 2672100 6333.0395 12273.0310 5049.8610 234.2030 -113365.6221 986.2851 1.3599 0.0000 35387.9118 -53099.9307 310.0469 -88487.8425 -52908.9106 308.8742 -11998.1210 25.2967 455450.6343 -21.6110 -16.8889 SMD 2672200 -16.875 -5.92116 -21.3362 0 0 -2.71779 PRESSURE: 2672200 -10701.5 -166.776 -6.72461 -166.776 -11522.6 116.962 3.21811 123.327 -12592.3 GPRESSURE: 2672200 1504.94 -22.0908 45.4763 -183.797 955.968 2.68818 44.228 49.4297 -397.753 PRESSAVG: 2672200 585.19 74.1796 179.101 74.1796 576.14 18.403 184.122 28.0696 -1201.97 GPRESSAVG: 2672200 593.838 62.9469 167.487 68.4249 573.02 7.324 175.564 26.7068 -1198.4 ENERGY: 2672200 6430.5001 12199.0420 5007.1086 250.8301 -113776.4086 1489.0600 0.6054 0.0000 35312.9897 -53086.2727 309.3905 -88399.2624 -52905.6991 309.8994 -11605.4976 687.7173 453645.8328 -13.5454 -10.5141 SMD 2672300 -16.8812 -6.10353 -21.2428 0 0 -35.5056 PRESSURE: 2672300 -12126.4 339.184 28.4929 339.184 -11408.9 -0.349494 39.2701 5.78835 -13089.7 GPRESSURE: 2672300 175.297 172.905 -1.45844 111.09 632.492 -30.0571 14.4904 -140.226 -828.978 PRESSAVG: 2672300 610.633 139.282 115.046 139.282 602.316 97.6711 124.957 103.337 -1193.52 GPRESSAVG: 2672300 611.78 147.367 120.895 139.683 598.923 104.955 115.966 104.639 -1196.8 ENERGY: 2672300 6397.1772 12303.2845 5067.6734 248.6903 -113358.5655 1063.0549 0.4643 0.0000 35090.0250 -53188.1961 307.4370 -88278.2211 -53000.6914 308.6093 -12208.3622 -7.0626 454637.6417 6.4751 4.6352 SMD 2672400 -17.0411 -5.97264 -21.3794 0 -0 11.6117 PRESSURE: 2672400 -11918.6 335.123 439.064 335.123 -11203.2 15.3832 445.957 17.1153 -13593.3 GPRESSURE: 2672400 706.814 124.456 168.075 16.3606 1070.61 -10.0564 13.5637 1.63753 -1207.77 PRESSAVG: 2672400 482.392 86.0428 123.944 86.0428 591.242 -2.01143 132.43 3.07992 -1086.72 GPRESSAVG: 2672400 487.988 80.0527 121.991 92.7458 596.911 -15.5754 142.263 5.65261 -1086.55 ENERGY: 2672400 6312.1859 12365.9814 5043.8749 245.4926 -113404.0342 1119.7969 0.9138 0.0000 35071.0816 -53244.7071 307.2710 -88315.7887 -53061.1161 307.8596 -12238.3555 189.8841 454292.2197 -4.3609 -0.5487 SMD 2672500 -16.7916 -6.42846 -21.607 0 -0 90.3115 PRESSURE: 2672500 -12616.3 448.792 272.7 448.792 -11780.9 41.8916 272.499 47.9698 -13507.1 GPRESSURE: 2672500 110.971 173.463 92.4488 74.7404 562.037 -71.7935 -20.3055 -186.132 -1343.37 PRESSAVG: 2672500 510.141 75.9928 139.587 75.9928 644.358 46.6749 143.753 52.9102 -1172.1 GPRESSAVG: 2672500 507.03 70.936 139.749 69.8235 631.227 71.8269 151.551 39.2195 -1171.8 ENERGY: 2672500 6498.8032 12356.2965 5017.3540 243.7255 -113707.9799 1269.3982 0.7569 0.0000 35106.6742 -53214.9714 307.5828 -88321.6456 -53033.3628 308.7538 -12634.7536 -223.4552 454364.5825 -5.8663 -11.1795 SMD 2672600 -16.7416 -6.22992 -21.2645 0 0 -29.0099 PRESSURE: 2672600 -12139.3 396.048 144.658 396.048 -11756.8 260.342 154.308 271.074 -12972.5 GPRESSURE: 2672600 495.743 253.521 91.3166 291.405 608.357 125.75 -114.602 131.015 -1154.89 PRESSAVG: 2672600 446.9 79.3168 145.245 79.3168 668.729 10.9161 148.818 20.0381 -1146.29 GPRESSAVG: 2672600 435.687 87.9737 136.383 84.8914 669.737 -2.83931 151.194 26.645 -1151.96 ENERGY: 2672600 6456.1961 12180.3779 4993.4261 224.2870 -113296.2258 1020.4471 1.1124 0.0000 35138.6712 -53281.7080 307.8632 -88420.3793 -53098.4330 308.4116 -12289.5339 -16.9284 454673.2193 -10.2190 -15.5132 SMD 2672700 -16.1788 -5.80263 -21.1469 0 0 -70.2156 PRESSURE: 2672700 -11636.9 42.7647 423.53 42.7647 -11343.5 -14.8584 424.853 -6.57654 -12642.2 GPRESSURE: 2672700 666.764 5.50075 182.204 34.0853 771.657 -38.4034 247.571 -92.9922 -773.366 PRESSAVG: 2672700 583.864 2.516 125.762 2.516 650.028 13.0326 130.069 23.5974 -1097.04 GPRESSAVG: 2672700 584.592 0.684997 131.587 5.51761 660.021 17.6262 124.448 26.5718 -1099.05 ENERGY: 2672700 6313.1793 12296.9800 4969.8770 238.4630 -113457.6570 1166.5573 1.4018 0.0000 35287.0866 -53184.1122 309.1635 -88471.1988 -52994.3444 308.9652 -11874.2025 221.6853 454249.9034 45.6171 48.5219 SMD 2672800 -16.3795 -5.60093 -21.293 0 0 -19.817 PRESSURE: 2672800 -12010.3 467.777 328.579 467.777 -11532.2 87.1127 328.472 85.6292 -13043.6 GPRESSURE: 2672800 396.834 398.316 277.853 346.299 613.186 -36.8462 218.624 -62.9043 -1045.29 PRESSAVG: 2672800 449.748 112.312 97.2298 112.312 552.971 81.4758 98.0551 84.3266 -1095.63 GPRESSAVG: 2672800 450.851 114.079 96.1544 104.766 551.299 85.2984 103.998 80.8039 -1096.65 ENERGY: 2672800 6312.3824 12167.7911 5061.2103 256.9790 -113506.1034 1086.8379 1.4539 0.0000 35515.2920 -53104.1568 311.1629 -88619.4487 -52911.2976 309.8481 -12195.3549 -11.7572 455013.3259 -30.9704 -31.5015 SMD 2672900 -16.8691 -5.35837 -21.1354 0 0 -74.8918 PRESSURE: 2672900 -11602.3 2.27703 145.821 2.27703 -11366.9 197.575 142.163 206.895 -12908.2 GPRESSURE: 2672900 819.067 -25.9746 105.841 45.8441 745.989 200.428 65.3083 235.238 -993.874 PRESSAVG: 2672900 471.458 71.1874 132.111 71.1874 706.767 27.472 128.344 29.8275 -1126.63 GPRESSAVG: 2672900 476.01 74.3924 137.984 68.0006 700.696 15.4921 112.629 46.6128 -1120.09 ENERGY: 2672900 6418.8800 12055.2160 5097.3670 254.3441 -113303.1409 1246.8505 1.7208 0.0000 35193.6056 -53035.1568 308.3445 -88228.7624 -52847.0602 309.6548 -11959.1189 190.3942 454333.5271 17.1997 18.8709 SMD 2673000 -16.5401 -5.50317 -21.2547 0 0 -33.7925 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2673000 -12137.4 290.87 341.816 290.87 -11536.8 375.93 340.319 392.484 -13776.3 GPRESSURE: 2673000 471.8 161.641 283.406 265.07 690.442 333.58 224.83 386.843 -1441.43 PRESSAVG: 2673000 526.964 110.895 132.046 110.895 694.839 99.0247 128.662 112.78 -1151.84 GPRESSAVG: 2673000 534.136 106.07 123.524 113.145 698.815 100.311 132.29 103.91 -1154.71 TIMING: 2673000 CPU: 32426.2, 0.0228946/step Wall: 32426.2, 0.0228946/step, 29.1651 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2673000 6333.3983 12293.9325 5100.7839 250.7051 -113164.1893 939.9758 1.9064 0.0000 35290.4390 -52953.0484 309.1929 -88243.4874 -52767.2665 309.4675 -12483.4946 -93.0644 455333.4687 23.3212 26.0813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2673000 WRITING COORDINATES TO DCD FILE AT STEP 2673000 WRITING COORDINATES TO RESTART FILE AT STEP 2673000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2673000 FINISHED WRITING RESTART VELOCITIES SMD 2673100 -16.0036 -5.29364 -21.4425 0 -0 31.0762 PRESSURE: 2673100 -11985.3 441.613 306.574 441.613 -11624.9 -23.0795 304.853 -5.23177 -13628.8 GPRESSURE: 2673100 296.21 310.083 283.834 322.606 766.431 30.3975 248.027 56.8765 -1611.65 PRESSAVG: 2673100 574.14 118.868 114.384 118.868 662.282 138.657 109.948 157.415 -1322.83 GPRESSAVG: 2673100 558.176 124.721 120.304 118.635 662.181 138.458 117.783 159.199 -1318.75 ENERGY: 2673100 6338.9266 12283.5571 5047.2458 240.1094 -113033.9301 921.3349 1.7878 0.0000 35329.2052 -52871.7633 309.5325 -88200.9685 -52694.0287 309.3749 -12413.0328 -183.0036 456058.3360 -28.8015 -32.7989 SMD 2673200 -16.2304 -5.33106 -21.5663 0 -0 73.763 PRESSURE: 2673200 -10782.4 -38.6264 55.034 -38.6264 -10937.5 -183.071 53.2243 -176.073 -12780.7 GPRESSURE: 2673200 1025.53 25.3986 9.25211 -13.6706 1467.59 1.63001 37.2161 -96.0084 -916.666 PRESSAVG: 2673200 553.999 2.82033 51.113 2.82033 698.116 12.1451 52.1346 24.7976 -1271.16 GPRESSAVG: 2673200 554.456 -4.85627 48.5042 6.15221 699.36 20.0744 49.9188 17.0376 -1270 ENERGY: 2673200 6364.6257 12257.8994 5041.5336 233.1730 -113348.4371 1313.1743 1.7475 0.0000 35212.4955 -52923.7881 308.5100 -88136.2836 -52732.3953 309.0450 -11500.1806 525.4853 454503.6148 -6.3490 -5.3961 SMD 2673300 -16.1937 -5.38855 -21.2403 0 0 -39.8567 PRESSURE: 2673300 -11543.1 428.675 289.53 428.675 -11637.3 77.3831 289.408 88.9036 -13605.2 GPRESSURE: 2673300 496.738 47.0413 175.814 174.117 722.689 167.813 113.356 -4.67357 -1498.97 PRESSAVG: 2673300 605.979 86.6476 -1.11109 86.6476 669.886 -67.3038 -2.3735 -58.5731 -1387.94 GPRESSAVG: 2673300 612.949 92.1212 1.6383 79.5337 669.684 -72.8956 8.14558 -49.7536 -1393.18 ENERGY: 2673300 6441.2326 12221.2049 5047.1332 237.2686 -113098.0063 1106.2055 1.2161 0.0000 35101.8279 -52941.9175 307.5404 -88043.7454 -52757.4632 309.2255 -12261.8790 -93.1810 455778.5106 -37.3596 -36.8473 SMD 2673400 -16.2786 -5.55705 -21.1142 0 0 -83.9853 PRESSURE: 2673400 -11726.2 40.8278 91.5113 40.8278 -12053.1 -277.984 91.2786 -278.841 -13440.1 GPRESSURE: 2673400 476.834 -32.8853 133.347 -72.7855 359.083 -101.804 -109.779 -236.895 -1257.78 PRESSAVG: 2673400 532.781 -41.6351 82.325 -41.6351 756.846 -90.61 81.2979 -87.2349 -1245.62 GPRESSAVG: 2673400 540.784 -37.9373 75.5395 -39.991 749.248 -82.7445 68.0082 -86.2351 -1241.85 ENERGY: 2673400 6339.9548 12296.8305 5010.5909 267.2873 -113607.5147 1216.4915 0.9641 0.0000 35446.3375 -53029.0582 310.5588 -88475.3957 -52840.8215 309.9937 -12406.4574 -140.6216 454873.1152 14.6679 16.0604 SMD 2673500 -16.4818 -5.42066 -21.223 0 0 -46.5588 PRESSURE: 2673500 -11711.6 -127.122 -60.2085 -127.122 -11489.5 136.458 -64.9863 138.387 -13357.2 GPRESSURE: 2673500 689.47 12.9997 146.567 -33.3893 679.98 -2.64694 0.0153817 166.086 -1027.7 PRESSAVG: 2673500 568.913 -9.04647 21.8596 -9.04647 730.123 -29.2257 19.8062 -28.0301 -1301.53 GPRESSAVG: 2673500 564.157 -2.69417 36.1883 -1.54545 728.978 -38.06 24.6195 -25.4195 -1300.49 ENERGY: 2673500 6419.2224 12111.5828 5073.3734 236.7360 -113342.7479 1309.8022 0.4619 0.0000 35095.3600 -53096.2093 307.4837 -88191.5693 -52915.8630 308.9936 -12186.0686 113.9162 454533.0754 -0.8329 -2.4520 SMD 2673600 -16.5409 -5.58907 -21.3002 0 0 -20.093 PRESSURE: 2673600 -11755.2 -33.6175 -72.0286 -33.6175 -11258.6 -198.012 -72.5922 -191.836 -13360.6 GPRESSURE: 2673600 591.057 -9.48441 -319.345 -152.248 811.527 -80.7979 -149.322 52.4078 -1223.65 PRESSAVG: 2673600 402.81 79.2527 -25.5754 79.2527 728.77 -173.192 -26.7707 -169.612 -1157.61 GPRESSAVG: 2673600 411.71 67.7634 -33.5189 68.3951 727.129 -176.958 -28.9649 -177.341 -1164.44 ENERGY: 2673600 6433.3420 12178.0033 5015.0076 232.7010 -113334.8082 1223.7277 0.2515 0.0000 35153.2371 -53098.5381 307.9908 -88251.7751 -52915.0145 308.5016 -12124.7991 59.6461 455244.4934 -8.6774 -8.5337 SMD 2673700 -16.4763 -5.9551 -21.2122 0 0 -51.0081 PRESSURE: 2673700 -12122.1 316.8 132.54 316.8 -11748.5 -218.413 134.729 -209.706 -13591.8 GPRESSURE: 2673700 227.087 88.2805 79.5198 191.191 226.427 81.6326 -127.314 32.3668 -1566.04 PRESSAVG: 2673700 458.843 49.6634 56.5191 49.6634 816.156 -157.364 54.7676 -154 -1269.49 GPRESSAVG: 2673700 450.019 54.0552 54.5849 56.273 812.174 -146.177 52.3187 -151.772 -1263.74 ENERGY: 2673700 6398.9142 12293.7188 5019.6791 245.8538 -113094.8237 820.0596 0.7182 0.0000 35243.6777 -53072.2024 308.7832 -88315.8801 -52888.4877 308.7697 -12487.4910 -370.8423 455930.1055 1.8373 -0.5151 SMD 2673800 -16.6026 -6.43049 -21.0591 0 0 -104.528 PRESSURE: 2673800 -11992.3 124.348 394.302 124.348 -11442.3 -351.74 397.773 -333.689 -13101.1 GPRESSURE: 2673800 177.792 60.9861 351.556 44.7283 721.261 -140.18 353.087 -218.647 -1137.56 PRESSAVG: 2673800 483.965 82.0521 49.597 82.0521 660.918 -97.173 53.5792 -84.4429 -1129.83 GPRESSAVG: 2673800 487.828 79.6695 53.591 85.9104 675.091 -101.603 59.8476 -78.9987 -1137.32 ENERGY: 2673800 6347.7878 12299.4435 5022.3661 242.9398 -113247.6594 1089.5497 1.4350 0.0000 35218.6369 -53025.5007 308.5638 -88244.1376 -52836.8296 308.2827 -12178.5534 -79.5038 454530.3950 5.0186 8.5333 SMD 2673900 -16.974 -6.18398 -21.5253 0 -0 57.0696 PRESSURE: 2673900 -11285.2 -226.54 53.0065 -226.54 -11636.2 -309.097 47.143 -287.946 -13036.9 GPRESSURE: 2673900 969.209 16.7338 157.641 7.32386 722.273 -247.391 -8.02229 -56.0808 -875.478 PRESSAVG: 2673900 479.965 51.412 158.222 51.412 645.126 -236.935 157.503 -213.853 -1096.68 GPRESSAVG: 2673900 472.608 50.6469 158.899 50.0268 648.487 -234.013 153.068 -211.957 -1087.79 ENERGY: 2673900 6385.6360 12314.3857 5097.8222 243.2539 -113442.9104 1207.1614 2.0651 0.0000 35218.6656 -52973.9204 308.5640 -88192.5860 -52790.7915 308.7625 -11986.0532 272.0016 454732.2103 9.4709 11.1005 SMD 2674000 -17.4001 -5.7492 -21.9899 0 -0 218.136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2674000 -12015.6 149.004 -299.299 149.004 -11546.2 87.4818 -301.197 104.601 -13421.6 GPRESSURE: 2674000 370.322 134.004 -55.4965 194.005 619.684 111.257 -184.356 95.5566 -1374.38 PRESSAVG: 2674000 535.142 -87.4123 -22.1898 -87.4123 616.463 -85.7178 -25.6594 -67.1752 -1220.73 GPRESSAVG: 2674000 535.651 -74.1183 -25.4929 -84.5003 607.674 -86.2912 -21.6042 -72.6188 -1212.36 TIMING: 2674000 CPU: 32449.1, 0.0229652/step Wall: 32449.1, 0.0229652/step, 29.2487 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2674000 6378.2122 12156.2471 5043.4513 238.9179 -113332.5816 1067.9060 1.3229 0.0000 35427.7371 -53018.7870 310.3958 -88446.5242 -52828.1280 309.1040 -12327.8190 -128.1246 456833.3940 -23.0422 -23.0129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2674000 WRITING COORDINATES TO DCD FILE AT STEP 2674000 WRITING COORDINATES TO RESTART FILE AT STEP 2674000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2674000 FINISHED WRITING RESTART VELOCITIES SMD 2674100 -17.5706 -5.28627 -21.9837 0 -0 215.64 PRESSURE: 2674100 -11599.4 -508.357 -72.6297 -508.357 -11495.2 -435.147 -70.7303 -417.332 -12868.7 GPRESSURE: 2674100 613.275 -306.724 -25.4903 -148.035 791.328 -154.885 -271.146 -60.6771 -1094.45 PRESSAVG: 2674100 480.488 -105.308 -50.4799 -105.308 680.629 -131.322 -51.0261 -115.534 -1124.61 GPRESSAVG: 2674100 480.65 -113.876 -48.2791 -109.283 678.347 -134.729 -56.803 -114.932 -1140.46 ENERGY: 2674100 6345.3938 12294.5146 5068.5499 241.1314 -113471.8155 1305.0906 1.2759 0.0000 35148.5485 -53067.3107 307.9497 -88215.8592 -52885.0655 308.6277 -11987.7814 103.3858 454711.9318 12.1692 6.1801 SMD 2674200 -17.6432 -5.53738 -21.811 0 -0 155.303 PRESSURE: 2674200 -11392.9 -514.516 -503.03 -514.516 -11379.3 6.5482 -508.275 16.9513 -12952.3 GPRESSURE: 2674200 769.296 -299.714 -281.845 -366.743 894.31 111.247 -254.685 270.49 -657.432 PRESSAVG: 2674200 561.243 -107.759 -130.573 -107.759 582.895 -28.8817 -130.734 -12.866 -1081.18 GPRESSAVG: 2674200 562.093 -108.817 -126.125 -107.655 586.596 -34.0524 -128.602 -13.3837 -1079.34 ENERGY: 2674200 6302.8491 12243.6073 5041.6021 244.3882 -113122.3125 1097.1021 0.6254 0.0000 35031.0398 -53161.0987 306.9202 -88192.1385 -52975.6049 308.5482 -11908.1660 335.3912 454652.1786 20.9866 23.1159 SMD 2674300 -17.467 -6.10713 -21.2246 0 0 -48.7789 PRESSURE: 2674300 -11911 -192.401 179.364 -192.401 -10803.3 54.4287 176.221 69.8097 -12940.7 GPRESSURE: 2674300 546.52 -115.466 400.622 -23.7315 986.517 -2.70477 288.932 -37.0683 -734.593 PRESSAVG: 2674300 378.612 -42.7893 -19.5225 -42.7893 686.564 -48.5758 -25.3791 -36.9636 -1085.02 GPRESSAVG: 2674300 382.235 -35.2703 -17.9796 -38.7732 683.839 -45.5137 -19.6414 -46.4125 -1084.44 ENERGY: 2674300 6362.3660 12309.8384 5036.9220 246.9499 -113378.5715 1193.3812 1.4149 0.0000 35036.6008 -53191.0983 306.9689 -88227.6991 -53001.3621 307.9617 -11884.9824 266.1479 454180.6189 -6.6144 -6.1235 SMD 2674400 -16.6144 -6.17282 -21.3111 0 0 -19.0849 PRESSURE: 2674400 -12163 -200.805 -75.6512 -200.805 -10838.7 -91.1115 -80.5933 -80.2028 -12416.6 GPRESSURE: 2674400 450.129 66.6881 135.061 -70.3931 1164.15 -270.216 38.9907 -235.569 -727.835 PRESSAVG: 2674400 444.618 -93.3116 9.32603 -93.3116 597.367 -115.186 5.33206 -106.265 -1083.89 GPRESSAVG: 2674400 444.394 -110.91 4.00787 -84.6524 602.799 -124.739 4.1469 -95.867 -1093.53 ENERGY: 2674400 6379.7621 12214.1061 5000.7329 245.4174 -113193.9911 1061.3976 1.2120 0.0000 35109.6743 -53181.6888 307.6091 -88291.3631 -52998.2230 308.8757 -11806.0826 295.4821 454670.0122 -13.9672 -15.4475 SMD 2674500 -15.8462 -5.85746 -21.5047 0 -0 47.8246 PRESSURE: 2674500 -12670.3 20.545 190.742 20.545 -11955.6 -31.5005 185.413 -27.5602 -13488.6 GPRESSURE: 2674500 12.0196 -65.5144 139.603 -6.21833 205.574 -165.682 114.766 -205.914 -1399.41 PRESSAVG: 2674500 358.61 2.1923 2.11453 2.1923 620.191 -205.348 -3.09846 -198.467 -1026.37 GPRESSAVG: 2674500 354.963 2.84421 -2.18915 -2.84607 619.989 -200.936 -6.24993 -198.089 -1017 ENERGY: 2674500 6390.4547 12271.3649 4945.6545 228.1893 -113346.6602 1024.9886 0.1940 0.0000 35349.5181 -53136.2961 309.7105 -88485.8141 -52953.3611 308.9219 -12704.8473 -393.9395 454372.2538 -15.8561 -14.0160 SMD 2674600 -16.2706 -6.2382 -21.7451 0 -0 130.99 PRESSURE: 2674600 -11953.1 -56.4609 -536.27 -56.4609 -11379.3 -199.911 -547.862 -198.502 -12705.6 GPRESSURE: 2674600 731.244 -86.9292 -375.215 -26.9936 920.058 -176.382 -629.765 -265.233 -628.682 PRESSAVG: 2674600 470.894 38.9491 -107.287 38.9491 630.482 -176.714 -115.102 -173.754 -1148.74 GPRESSAVG: 2674600 471.172 37.2738 -115.464 44.9601 628.992 -166.785 -126.835 -187.619 -1145.15 ENERGY: 2674600 6442.1259 12279.3219 5009.2498 241.5204 -113387.0564 1271.0506 0.5178 0.0000 34871.2944 -53271.9755 305.5206 -88143.2699 -53090.0157 308.9032 -12012.6697 340.8732 453774.5356 -15.7892 -14.9941 SMD 2674700 -16.5069 -6.38561 -21.9512 0 -0 202.262 PRESSURE: 2674700 -12524.8 -254.375 127.027 -254.375 -12131.6 -46.918 121.144 -43.4808 -13187.6 GPRESSURE: 2674700 192.83 -181.182 -3.44254 -234.586 168.727 -107.255 179.5 4.3888 -1114.77 PRESSAVG: 2674700 391.652 -11.1887 -52.6878 -11.1887 730.749 -29.7232 -64.2942 -28.4901 -1129.83 GPRESSAVG: 2674700 391.889 -4.96292 -50.3673 -20.4483 726.668 -37.4934 -58.0837 -12.6068 -1131 ENERGY: 2674700 6498.0193 12208.7960 5049.9142 234.0204 -113460.0631 1158.5334 0.4643 0.0000 34974.8974 -53335.4180 306.4283 -88310.3154 -53148.8363 308.1898 -12614.6668 -251.0720 454901.4935 -2.4753 -4.1489 SMD 2674800 -16.4087 -6.46875 -21.5637 0 -0 67.2756 PRESSURE: 2674800 -11613.7 -261.001 -171.109 -261.001 -10929.6 -130.962 -169.171 -131.573 -12818 GPRESSURE: 2674800 766.701 -75.8455 -222.829 -253.47 1285.87 -54.2645 -250.901 -164.549 -669.111 PRESSAVG: 2674800 385.381 -117.411 -40.6644 -117.411 600.469 -63.109 -41.2379 -65.0723 -1108.65 GPRESSAVG: 2674800 382.583 -105.136 -34.4432 -121.174 605.191 -69.4998 -39.2041 -69.6409 -1112.15 ENERGY: 2674800 6289.8619 12163.5037 4972.8091 247.6991 -113550.9677 1303.4844 0.6719 0.0000 35254.8458 -53318.0919 308.8810 -88572.9377 -53133.4779 307.8163 -11787.0976 461.1529 453162.0069 -40.9343 -41.4579 SMD 2674900 -16.329 -6.51209 -21.3031 0 0 -23.5803 PRESSURE: 2674900 -12431.7 -125.351 -6.74979 -125.351 -11637.1 -581.014 -9.77325 -580.838 -12993.3 GPRESSURE: 2674900 17.8648 45.9353 -24.348 33.7494 600.312 -316.241 -114.742 -330.239 -1226.66 PRESSAVG: 2674900 398.506 -88.8161 -108.457 -88.8161 658.136 -121.697 -108.833 -123.366 -1038.74 GPRESSAVG: 2674900 399.669 -101.287 -95.469 -83.0216 654.99 -116.009 -112.45 -133.563 -1041.31 ENERGY: 2674900 6338.8002 12159.5225 5000.5259 241.4369 -113336.8944 1008.7935 0.3461 0.0000 35226.3653 -53361.1040 308.6315 -88587.4693 -53176.3278 309.1538 -12354.0150 -202.8279 454268.6970 5.9658 4.4511 SMD 2675000 -16.3641 -6.40875 -21.0358 0 0 -116.799 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2675000 -12543.2 -508.642 109.053 -508.642 -11812.5 -226.241 102.389 -210.178 -13540 GPRESSURE: 2675000 90.9551 -445.144 -15.1011 -183.107 586.696 -151.677 31.1269 -159.565 -1047 PRESSAVG: 2675000 600.1 -42.4564 -56.2312 -42.4564 566.961 -134.464 -62.2694 -121.965 -1171.87 GPRESSAVG: 2675000 596.651 -34.371 -66.5156 -43.6124 561.73 -130.484 -56.165 -120.608 -1156.53 TIMING: 2675000 CPU: 32472, 0.0228939/step Wall: 32472, 0.0228939/step, 29.1515 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2675000 6383.8352 12334.2603 5061.7802 253.8010 -113542.7580 1131.2612 0.9163 0.0000 34992.8687 -53384.0351 306.5858 -88376.9037 -53203.1142 308.4992 -12631.9118 -123.1174 453541.0586 -1.6041 0.6161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2675000 WRITING COORDINATES TO DCD FILE AT STEP 2675000 WRITING COORDINATES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART VELOCITIES SMD 2675100 -16.7078 -6.05704 -21.6266 0 -0 88.1093 PRESSURE: 2675100 -11874.8 -702.367 -45.4263 -702.367 -11595.6 -192.327 -56.4947 -169.985 -13264.5 GPRESSURE: 2675100 651.744 -498.431 -185.482 -386.712 688.249 -162.546 -121.13 -184.569 -894.002 PRESSAVG: 2675100 553.507 -89.7608 -60.7095 -89.7608 532.252 -73.0369 -68.5882 -58.3519 -1002.12 GPRESSAVG: 2675100 557.268 -90.9439 -62.2684 -104.562 535.501 -73.7244 -60.7385 -48.7298 -1018.19 ENERGY: 2675100 6329.3368 12135.4699 4985.1776 240.1663 -113415.7809 1188.5936 1.3017 0.0000 35117.0853 -53418.6497 307.6741 -88535.7350 -53241.0579 308.0424 -12244.9784 148.6640 453632.5164 27.8800 24.8596 SMD 2675200 -17.2473 -5.90906 -21.9246 0 -0 191.282 PRESSURE: 2675200 -11810.1 -132.034 -292.583 -132.034 -11659.2 -316.08 -301.867 -298.973 -12826.5 GPRESSURE: 2675200 719.27 -48.8365 -266.274 43.3186 487.355 -211.352 -169.541 -273.871 -931.33 PRESSAVG: 2675200 568.231 99.2608 -46.6489 99.2608 519.999 -88.4475 -55.9916 -68.6483 -1138.82 GPRESSAVG: 2675200 567.07 88.7782 -53.3344 107.912 516.892 -82.7491 -59.1233 -79.0108 -1133.34 ENERGY: 2675200 6320.3605 12164.2662 4998.9155 233.0815 -113459.4162 1180.4633 1.2838 0.0000 35172.7144 -53388.3310 308.1614 -88561.0454 -53207.0685 308.4657 -12098.6065 91.7653 454132.1620 -16.8647 -16.4581 LDB: ============= START OF LOAD BALANCING ============== 32484.2 LDB: ============== END OF LOAD BALANCING =============== 32484.2 SMD 2675300 -17.4655 -6.39906 -21.1634 0 0 -73.4996 PRESSURE: 2675300 -12183.7 -20.4828 -180.093 -20.4828 -11427.1 -524.186 -185.926 -518.588 -12942.8 GPRESSURE: 2675300 233.531 -20.6091 -31.597 -51.2493 680.229 -398.28 -122.539 -337.383 -974.898 PRESSAVG: 2675300 471.343 12.5429 -30.2447 12.5429 542.63 -17.2277 -35.8935 -6.55061 -1006.36 GPRESSAVG: 2675300 472.871 12.532 -16.4748 20.2537 550.315 -22.9684 -39.6182 5.03571 -1010.53 ENERGY: 2675300 6296.2064 12209.9675 5039.5113 272.6118 -113477.7073 1049.3868 0.8459 0.0000 35259.9454 -53349.2323 308.9257 -88609.1777 -53156.5922 308.7181 -12184.5612 -20.3793 454578.4382 2.5369 4.2179 LDB: ============= START OF LOAD BALANCING ============== 32486.5 LDB: TIME 32486.5 LOAD: AVG 1.5072 MAX 1.57013 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22722 LDB: TIME 32486.5 LOAD: AVG 1.5072 MAX 1.57013 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22722 LDB: ============== END OF LOAD BALANCING =============== 32486.5 SMD 2675400 -16.89 -6.52061 -20.8485 0 0 -183.256 PRESSURE: 2675400 -12327.2 398.837 164.307 398.837 -11484.9 -55.4851 166.224 -55.8944 -13592.2 GPRESSURE: 2675400 290.695 33.9875 187.02 132.442 516.205 -133.007 194.76 -123.558 -1366.54 PRESSAVG: 2675400 425.488 17.4767 88.8394 17.4767 702.524 -88.4334 86.2963 -89.1943 -1043.43 GPRESSAVG: 2675400 427.413 27.9779 76.1278 18.187 695.576 -85.3846 84.4652 -95.0265 -1038.3 ENERGY: 2675400 6393.1628 12088.9251 5000.0288 249.3066 -113292.0448 1062.8537 1.2255 0.0000 35132.6884 -53363.8538 307.8108 -88496.5423 -53179.7884 308.0091 -12468.1119 -186.5453 455042.9235 28.1939 28.2284 SMD 2675500 -16.6974 -6.49038 -21.0386 0 0 -117.551 PRESSURE: 2675500 -12168.1 309.454 23.1519 309.454 -11660.2 230.971 25.5705 227.003 -13732.4 GPRESSURE: 2675500 530.961 -87.902 -141.38 79.148 655.604 54.5423 85.7323 96.8226 -1407.98 PRESSAVG: 2675500 478.224 21.0536 -43.7669 21.0536 603.663 24.8073 -43.9388 25.1031 -1144.17 GPRESSAVG: 2675500 480.878 13.4013 -46.3693 9.9087 605.653 31.3064 -53.4182 15.3744 -1150.7 ENERGY: 2675500 6368.6740 12348.0284 5058.6473 240.4707 -113414.4862 988.1389 1.2734 0.0000 35000.1865 -53409.0670 306.6499 -88409.2535 -53226.8157 307.6706 -12520.2541 -73.8059 454243.6451 -20.7600 -21.3915 SMD 2675600 -16.7102 -6.72611 -21.4238 0 -0 15.9161 PRESSURE: 2675600 -11759.6 196.022 -111.756 196.022 -11648.9 -39.5057 -115.441 -31.1481 -13148 GPRESSURE: 2675600 625.953 53.9003 -61.4318 41.9358 591.805 -96.6038 -39.2599 -95.5204 -1098.49 PRESSAVG: 2675600 568.318 118.52 -6.81764 118.52 629.757 -65.5132 -9.18681 -62.3746 -1081.68 GPRESSAVG: 2675600 567.646 118.087 -7.70038 125.408 638.021 -77.482 -2.15026 -51.7435 -1083.86 ENERGY: 2675600 6317.3851 12231.7631 5036.0009 245.8917 -113197.2037 816.3800 1.6714 0.0000 35113.0891 -53435.0223 307.6390 -88548.1115 -53242.2884 308.2193 -12185.4979 39.7548 454350.4397 38.7978 40.6038 SMD 2675700 -16.5594 -5.88428 -21.2684 0 0 -38.4115 PRESSURE: 2675700 -11482.7 -85.662 -39.2813 -85.662 -11994.4 276.028 -46.193 283.064 -13343.4 GPRESSURE: 2675700 558.968 62.6364 -18.5366 29.2493 385.338 175.157 -233.666 194.696 -1273.93 PRESSAVG: 2675700 617.403 25.5227 49.3336 25.5227 545.505 107.761 43.0894 114.286 -1167.44 GPRESSAVG: 2675700 608.497 32.5612 61.3083 34.5076 543.936 105.909 35.8972 108.295 -1172.42 ENERGY: 2675700 6337.9627 12285.7345 5068.2873 241.7040 -113383.6364 874.9232 1.5987 0.0000 35137.5311 -53435.8951 307.8532 -88573.4262 -53250.2589 307.8670 -12273.4701 -109.8742 454933.4852 -1.5102 -6.6614 SMD 2675800 -16.5364 -5.1815 -21.2459 0 0 -46.574 PRESSURE: 2675800 -11487.8 -218.755 -57.5945 -218.755 -11617.8 616.305 -67.6467 619.253 -13498 GPRESSURE: 2675800 925.456 -155.705 -98.2271 -201.402 496.914 420.342 -114.626 237.253 -1399.56 PRESSAVG: 2675800 560.282 11.5898 71.4624 11.5898 556.242 -1.78688 63.2764 4.39929 -1236.36 GPRESSAVG: 2675800 562.463 3.78862 69.6049 -1.36256 545.786 -0.460585 69.0309 18.1767 -1222.6 ENERGY: 2675800 6409.1127 12131.4188 5013.4911 249.1384 -113496.9510 1131.9051 2.1521 0.0000 35042.8933 -53516.8394 307.0240 -88559.7327 -53331.4747 307.8985 -12201.2277 7.6030 454962.5218 -39.9454 -38.1159 SMD 2675900 -16.4252 -5.10353 -21.2734 0 0 -37.3664 PRESSURE: 2675900 -12200.5 82.7262 -65.8509 82.7262 -12442.4 538.487 -91.4665 546.918 -13355.5 GPRESSURE: 2675900 179.561 42.1116 -72.8692 152.404 -248.694 180.802 74.7361 534.158 -1900.61 PRESSAVG: 2675900 555.526 -44.1829 -54.727 -44.1829 550.799 85.8021 -73.602 92.6997 -1064.3 GPRESSAVG: 2675900 560.334 -40.3542 -61.3102 -37.6503 554.368 93.6536 -66.1656 81.7947 -1064.22 ENERGY: 2675900 6333.5122 12176.0714 5044.2738 241.6701 -113072.1810 712.0519 4.9868 0.0000 35070.8754 -53488.7394 307.2692 -88559.6148 -53303.8586 307.0557 -12666.1428 -656.5814 455797.9242 14.0070 16.8262 SMD 2676000 -16.2954 -5.48088 -20.9688 0 0 -143.551 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2676000 -11383.9 -392.176 7.4849 -392.176 -11809.7 296.899 -12.009 306.669 -12658.5 GPRESSURE: 2676000 668.925 -293.296 -45.7405 -221.198 645.435 77.6069 114.923 248.535 -944.392 PRESSAVG: 2676000 510.535 -77.9588 34.5407 -77.9588 504.606 24.43 12.9565 34.2134 -1058.84 GPRESSAVG: 2676000 505.218 -75.0475 37.6729 -65.9771 508.737 19.2523 17.1042 35.9859 -1059.77 TIMING: 2676000 CPU: 32494.9, 0.022849/step Wall: 32494.9, 0.022849/step, 29.0881 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2676000 6366.8233 12415.4616 5026.9770 258.9337 -113521.3502 1115.6408 3.1077 0.0000 34844.3782 -53490.0279 305.2848 -88334.4062 -53318.7511 307.6108 -11950.7162 123.3226 454837.7757 -14.5676 -15.2732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2676000 WRITING COORDINATES TO DCD FILE AT STEP 2676000 WRITING COORDINATES TO RESTART FILE AT STEP 2676000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2676000 FINISHED WRITING RESTART VELOCITIES SMD 2676100 -16.6877 -5.75748 -21.3199 0 0 -21.9049 PRESSURE: 2676100 -10826.3 -30.932 -273.855 -30.932 -11313.1 238.47 -293.784 239.903 -12961.1 GPRESSURE: 2676100 1408.79 -125.626 -121.41 -12.6664 1121.57 -25.6317 -207.321 41.6398 -776.782 PRESSAVG: 2676100 655.803 -99.573 -19.9136 -99.573 578.938 75.6361 -38.0116 78.795 -1141.36 GPRESSAVG: 2676100 659.945 -101.867 -20.7623 -110.174 582.496 69.3487 -39.6481 83.6324 -1146.31 ENERGY: 2676100 6326.5724 12213.7721 5017.9296 238.6228 -113748.2236 1334.6490 1.8418 0.0000 35209.6984 -53405.1375 308.4855 -88614.8359 -53217.1118 308.4903 -11700.1528 584.5245 453301.0103 31.1258 32.0433 SMD 2676200 -16.8945 -5.94484 -21.9705 0 -0 203.738 PRESSURE: 2676200 -11829.4 -130.814 -112.453 -130.814 -11780 570.118 -127.555 572.319 -13343.8 GPRESSURE: 2676200 395.876 -154.449 81.5333 -115.001 535.126 356.728 -29.677 442.906 -1192.78 PRESSAVG: 2676200 596.647 -40.5828 -77.0575 -40.5828 517.992 157.403 -92.6117 159.77 -1156.93 GPRESSAVG: 2676200 606.047 -50.6516 -78.5602 -48.5981 506.651 160.457 -91.87 161.452 -1156.93 ENERGY: 2676200 6363.7610 12207.6870 4950.9489 249.4720 -113026.5493 777.7849 1.5940 0.0000 35076.2221 -53399.0794 307.3160 -88475.3015 -53221.8176 308.1519 -12317.7519 -87.2601 455524.5190 -14.0954 -14.7444 SMD 2676300 -17.3965 -6.02242 -21.5932 0 -0 72.3384 PRESSURE: 2676300 -11454.3 -471.434 -316.702 -471.434 -11553.2 0.405332 -328.765 7.29419 -13494.4 GPRESSURE: 2676300 843.892 -177.168 -43.9461 -234.075 773.14 41.7238 -64.4391 43.113 -1070.07 PRESSAVG: 2676300 492.954 -104.818 -79.9125 -104.818 647.155 24.7379 -92.6456 30.5783 -1100.66 GPRESSAVG: 2676300 484.73 -82.6478 -70.5512 -105.384 649.536 25.4302 -103.037 33.3549 -1095.12 ENERGY: 2676300 6265.0953 12277.3582 5012.2963 251.4028 -113265.8824 1098.2860 0.7408 0.0000 34978.5245 -53382.1786 306.4601 -88360.7030 -53196.5645 307.9349 -12167.2844 182.3220 455271.1299 13.1484 13.0504 SMD 2676400 -17.7851 -6.13482 -21.9178 0 -0 184.746 PRESSURE: 2676400 -12071.8 289.731 -332.866 289.731 -11750.3 -62.3496 -339.42 -60.0834 -13886 GPRESSURE: 2676400 418.432 204.604 166.952 39.508 343.022 -82.7602 -44.4052 -106.038 -1625.31 PRESSAVG: 2676400 628.561 -42.5788 -142.381 -42.5788 606.064 96.8718 -150.282 102.189 -1160.99 GPRESSAVG: 2676400 634.401 -51.7684 -147.885 -40.6583 603.885 100.32 -134.979 101.027 -1168.44 ENERGY: 2676400 6329.6721 12228.1045 5042.0105 242.3437 -113240.8840 1148.9661 0.8541 0.0000 34918.3949 -53330.5382 305.9333 -88248.9330 -53143.5545 307.7823 -12569.3840 -287.9529 455674.3855 24.5460 23.2828 SMD 2676500 -17.7164 -6.01166 -21.8117 0 -0 147.538 PRESSURE: 2676500 -11682.8 -99.3154 -106.691 -99.3154 -11094.5 -82.4533 -114.347 -76.101 -13158.8 GPRESSURE: 2676500 850.216 -110.771 306.469 -169.183 936.626 -50.5824 58.2149 -220.859 -1200.24 PRESSAVG: 2676500 554.33 -30.102 -92.1939 -30.102 619.909 -20.585 -100.319 -17.9129 -1189.42 GPRESSAVG: 2676500 546.963 -37.7912 -83.7596 -25.5997 628.342 -27.6197 -117.945 -16.791 -1185.68 ENERGY: 2676500 6320.8614 12190.6554 5004.2639 227.3256 -113343.6960 1238.0459 0.7906 0.0000 34990.9515 -53370.8018 306.5690 -88361.7533 -53193.3392 308.2211 -11978.6932 195.5355 454287.1906 -5.0601 -3.4594 SMD 2676600 -17.6184 -5.72021 -21.6212 0 -0 81.0055 PRESSURE: 2676600 -12260.6 -226.351 -163.57 -226.351 -11647.3 -155.395 -166.532 -158.694 -13164.4 GPRESSURE: 2676600 359.729 -89.0385 -83.2507 -119.363 168.027 -105.163 -8.81464 -34.9016 -1442.64 PRESSAVG: 2676600 549.644 -70.1723 66.4322 -70.1723 656.629 -134.294 61.9403 -131.617 -1145.25 GPRESSAVG: 2676600 550.172 -60.5426 51.5918 -70.2572 653.935 -120.507 61.8212 -134.721 -1145.51 ENERGY: 2676600 6408.3191 12132.2129 4999.3954 259.8608 -113149.4924 958.2710 0.5656 0.0000 35095.0271 -53295.8404 307.4808 -88390.8675 -53111.9437 307.3302 -12357.4438 -304.9630 455155.4327 20.3428 19.5308 SMD 2676700 -17.1019 -6.08451 -21.9065 0 -0 179.762 PRESSURE: 2676700 -12083.7 -5.45262 -67.8117 -5.45262 -11782.7 -201.64 -68.0812 -194.563 -13120.9 GPRESSURE: 2676700 447.992 -23.8514 -37.3065 204.335 505.595 -153.665 -1.8151 -227.255 -1084.82 PRESSAVG: 2676700 436.72 -95.6233 -38.2149 -95.6233 579.063 -3.9451 -40.0026 0.926889 -1032.35 GPRESSAVG: 2676700 433.944 -97.8719 -34.6134 -91.6888 576.584 -19.6116 -29.4464 -11.32 -1033.37 ENERGY: 2676700 6369.7279 12202.0020 5005.6363 248.4263 -113171.8073 1049.2823 0.9712 0.0000 35037.7658 -53257.9956 306.9791 -88295.7614 -53072.4084 308.0327 -12329.1291 -43.7426 455051.3110 -5.5223 -7.6145 SMD 2676800 -16.6207 -6.09972 -21.6588 0 -0 93.3908 PRESSURE: 2676800 -11628.7 -111.855 45.9961 -111.855 -11678.2 -193.603 47.5901 -190.722 -12792.2 GPRESSURE: 2676800 348.533 -68.479 64.2013 102.86 785.11 -152.211 -141.497 -121.089 -942.233 PRESSAVG: 2676800 440.054 -22.5485 -31.2271 -22.5485 553.331 -11.8326 -31.3433 -11.9931 -968.268 GPRESSAVG: 2676800 440.847 -30.2082 -27.6082 -26.6897 558.456 -5.35351 -36.6723 -13.2031 -969.344 ENERGY: 2676800 6292.4602 12198.6221 5002.0796 270.8113 -113401.1646 1091.5198 0.6817 0.0000 35254.2928 -53290.6971 308.8762 -88544.9899 -53105.5357 308.4752 -12033.0283 63.8034 455006.5916 8.3724 9.9864 SMD 2676900 -16.5294 -6.1009 -21.5791 0 -0 65.3352 PRESSURE: 2676900 -11787.3 -756.266 -238.656 -756.266 -11798 -234.347 -237.921 -235.488 -13234.7 GPRESSURE: 2676900 360.228 -227.825 -86.2731 -381.244 477.656 -318.812 -17.6205 -213.463 -1255.59 PRESSAVG: 2676900 471.286 -136.512 -43.8324 -136.512 522.012 -106.827 -43.1569 -107.011 -1039.17 GPRESSAVG: 2676900 473.87 -133.513 -41.7038 -130.724 519.462 -103.026 -39.9403 -92.0076 -1037.96 ENERGY: 2676900 6319.7663 12183.9883 5029.7986 248.1063 -113425.6085 940.9417 0.3308 0.0000 35324.0246 -53378.6520 309.4871 -88702.6765 -53193.6765 308.3339 -12273.3481 -139.2354 454794.9406 -15.2896 -14.8758 SMD 2677000 -16.5315 -5.91885 -21.0341 0 0 -124.34 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2677000 -11962.6 -183.022 -34.0264 -183.022 -11647.6 201.925 -33.8948 206.411 -12534.4 GPRESSURE: 2677000 442.393 -4.09397 65.9704 -38.4054 820.661 -53.9628 45.4773 33.4348 -567.046 PRESSAVG: 2677000 488.751 -82.5148 58.1496 -82.5148 543.205 -96.4522 57.0275 -91.825 -1046.62 GPRESSAVG: 2677000 493.852 -72.3387 63.9457 -85.3633 546.341 -106.799 62.9696 -85.0068 -1045.51 TIMING: 2677000 CPU: 32517.8, 0.0229779/step Wall: 32517.8, 0.0229779/step, 29.2458 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2677000 6390.6771 12100.1467 5073.7027 259.4321 -113116.5629 1050.1589 1.0395 0.0000 34854.2910 -53387.1150 305.3716 -88241.4060 -53202.1304 307.8044 -12048.2016 232.0028 455040.7066 -4.8886 -1.7709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2677000 WRITING COORDINATES TO DCD FILE AT STEP 2677000 WRITING COORDINATES TO RESTART FILE AT STEP 2677000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2677000 FINISHED WRITING RESTART VELOCITIES SMD 2677100 -16.5333 -5.8009 -21.1039 0 0 -100.434 PRESSURE: 2677100 -11594.3 -99.5354 -89.7602 -99.5354 -12112.4 -148.755 -91.8448 -138.767 -12392.9 GPRESSURE: 2677100 651.812 145.332 115.418 -29.6206 450.625 -245.826 129.162 -132.768 -573.107 PRESSAVG: 2677100 526.073 22.1611 88.2458 22.1611 427.112 -89.1994 88.7932 -85.7569 -965.347 GPRESSAVG: 2677100 528.286 8.64076 77.8192 13.9404 428.637 -89.2469 83.5242 -106.76 -966.974 ENERGY: 2677100 6356.4890 12167.9087 5053.6916 247.0282 -113617.1841 1305.1415 1.1483 0.0000 35060.5802 -53425.1966 307.1790 -88485.7768 -53240.2592 307.4211 -12033.2061 176.4432 454531.1349 -4.0541 -3.3506 SMD 2677200 -16.4016 -6.17433 -21.5397 0 -0 50.6324 PRESSURE: 2677200 -12213.8 -194.595 40.9216 -194.595 -11961.3 -560.227 26.8046 -551.974 -12999 GPRESSURE: 2677200 88.5887 -68.2218 24.9168 -109.113 570.334 -124.145 291.348 -79.2479 -1300.82 PRESSAVG: 2677200 540.273 -94.0306 -54.4856 -94.0306 646.833 -153.574 -61.309 -144.824 -1131.07 GPRESSAVG: 2677200 531.037 -88.0067 -46.001 -89.0369 652.086 -140.51 -62.1762 -133.019 -1131.98 ENERGY: 2677200 6400.4055 12149.9883 5071.9818 252.6290 -113360.2506 955.2222 2.8059 0.0000 35124.1294 -53403.0885 307.7358 -88527.2180 -53216.8479 307.4979 -12391.3678 -213.9662 454667.2264 18.6786 17.0475 SMD 2677300 -16.8201 -5.93355 -21.5599 0 -0 57.2986 PRESSURE: 2677300 -11298.1 -299.43 73.3715 -299.43 -12062.9 -27.3942 57.9872 -13.9678 -13302.8 GPRESSURE: 2677300 1207.11 -32.2588 -30.352 -54.8998 595.516 101.677 -100.8 56.3216 -1185.52 PRESSAVG: 2677300 534.288 -104.032 -0.714056 -104.032 535.931 -103.107 -15.4176 -91.8903 -1078.16 GPRESSAVG: 2677300 537.532 -98.6989 -3.48397 -98.9187 524.818 -110.243 -18.4968 -91.6549 -1074.56 ENERGY: 2677300 6380.2098 12139.1832 5036.9791 250.1499 -113407.3246 1112.8354 2.7248 0.0000 35196.4298 -53288.8124 308.3692 -88485.2423 -53107.2002 307.9217 -12221.2844 205.7019 454268.6007 -2.6480 -4.0717 SMD 2677400 -16.8336 -5.63511 -21.4964 0 -0 34.8927 PRESSURE: 2677400 -11636.8 -291.059 217.823 -291.059 -12133 -445.369 210.823 -432.931 -13903.6 GPRESSURE: 2677400 553.066 -172.419 214.954 -79.8642 615.662 -332.467 74.1275 -195.49 -1660 PRESSAVG: 2677400 642.534 12.5686 -34.68 12.5686 427.731 -130.732 -47.7262 -118.86 -1113.81 GPRESSAVG: 2677400 638.639 -0.37959 -40.1284 9.99755 425.735 -138.011 -48.43 -123.039 -1115.11 ENERGY: 2677400 6357.4716 12285.3609 5055.5845 255.9811 -113446.9595 1122.1101 1.7199 0.0000 34996.8019 -53371.9296 306.6202 -88368.7315 -53189.8850 307.8867 -12557.8172 -163.7586 454956.3236 -14.5147 -16.9113 SMD 2677500 -16.665 -5.55657 -21.3556 0 0 -14.3655 PRESSURE: 2677500 -11986.5 -344.138 -153.393 -344.138 -12775.5 -385.645 -161.447 -372.022 -13351 GPRESSURE: 2677500 446.73 -196.527 28.0732 -206.866 56.168 -322.612 -61.9721 -195.824 -1216.52 PRESSAVG: 2677500 549.053 -38.4191 64.2155 -38.4191 486.478 -198.204 56.6935 -184.426 -1132.88 GPRESSAVG: 2677500 548.431 -26.2443 75.5025 -45.0814 486.768 -183.89 72.4676 -182.629 -1133.51 ENERGY: 2677500 6364.0768 12099.4760 4974.4194 261.0506 -113490.4255 1065.7713 1.1008 0.0000 35280.8146 -53443.7159 309.1086 -88724.5305 -53261.3391 308.3160 -12704.3481 -237.8743 454237.7122 -32.4479 -32.7700 SMD 2677600 -16.0535 -5.67639 -21.0815 0 0 -109.949 PRESSURE: 2677600 -11601.4 42.3904 19.0107 42.3904 -11774.5 -170.716 17.8294 -161.87 -13175.5 GPRESSURE: 2677600 815.142 -49.4626 212.391 28.0709 712.692 -44.826 83.9367 -211.535 -932.831 PRESSAVG: 2677600 581.019 -72.1678 46.8423 -72.1678 529.102 -115.449 41.1705 -102.902 -1037.83 GPRESSAVG: 2677600 583.529 -73.0912 40.9655 -73.1799 525.77 -123.182 37.0451 -99.2548 -1038.46 ENERGY: 2677600 6315.3941 12204.1976 5069.0193 234.2152 -113304.8099 957.7835 0.5496 0.0000 35101.7978 -53421.8528 307.5401 -88523.6506 -53230.5029 307.7938 -12183.7767 198.3343 455000.8118 24.0962 23.6133 SMD 2677700 -15.7591 -6.23226 -21.3818 0 0 -5.96546 PRESSURE: 2677700 -11371.2 59.671 -67.2825 59.671 -11125.2 4.88318 -69.6472 15.014 -12834.7 GPRESSURE: 2677700 759.281 59.7026 70.3128 -110.574 888.409 -65.9139 19.035 5.43546 -751.426 PRESSAVG: 2677700 576.954 -31.1508 -1.14939 -31.1508 431.926 -42.3036 -1.09901 -29.992 -1121.39 GPRESSAVG: 2677700 577.132 -44.5887 2.76745 -27.2778 428.566 -51.2586 -17.9233 -34.0685 -1117.9 ENERGY: 2677700 6240.9768 12240.1190 5038.0270 257.9454 -113571.1814 1300.3155 0.4434 0.0000 35139.0066 -53354.3476 307.8661 -88493.3542 -53171.4142 308.0994 -11777.0267 298.7547 455228.4752 -37.5027 -37.4001 SMD 2677800 -16.3122 -5.95079 -21.3219 0 0 -27.1319 PRESSURE: 2677800 -11070.5 142.36 -160.493 142.36 -11208.1 413.778 -158.368 417.905 -12640.8 GPRESSURE: 2677800 742.835 127.03 -174.9 17.5768 770.446 167.715 -6.60386 273.563 -692.038 PRESSAVG: 2677800 539.12 -48.6268 -0.354224 -48.6268 570.799 46.2224 0.217846 50.3017 -1005.18 GPRESSAVG: 2677800 541.147 -27.3285 -7.71905 -54.2531 583.828 65.5669 7.8869 54.0595 -1013.42 ENERGY: 2677800 6259.3887 12235.6618 5033.3194 256.3722 -113327.3003 1186.2195 0.0560 0.0000 34967.2531 -53389.0296 306.3613 -88356.2828 -53202.8488 307.2354 -11639.7935 273.7475 455628.7422 34.9140 37.1854 SMD 2677900 -16.7136 -6.49673 -21.5849 0 -0 63.8989 PRESSURE: 2677900 -11742.4 54.1054 93.8627 54.1054 -11703 428.673 93.1279 419.073 -13590.1 GPRESSURE: 2677900 389.926 81.6519 25.7847 132.106 506.144 233.303 -46.7762 208.245 -1401.21 PRESSAVG: 2677900 531.119 -98.0301 -28.4664 -98.0301 567.924 30.6956 -27.584 28.7948 -1108.46 GPRESSAVG: 2677900 537.011 -117.271 -35.1853 -83.2568 573.02 13.8111 -29.9684 30.3114 -1105.71 ENERGY: 2677900 6311.0008 12266.5622 4987.8833 240.7536 -113492.8931 1197.6029 0.5898 0.0000 35066.2380 -53422.2626 307.2286 -88488.5006 -53238.3665 307.8343 -12345.1662 -168.3797 454502.1486 -3.1390 1.4390 SMD 2678000 -16.5696 -6.83567 -21.3344 0 0 -23.4956 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2678000 -11967.4 263.206 84.9086 263.206 -11756.9 431.812 83.7748 424.065 -13700.4 GPRESSURE: 2678000 728.085 173.52 -4.72363 280.872 639.892 220.9 -45.6379 337.998 -1556.81 PRESSAVG: 2678000 517.485 49.044 7.63805 49.044 726.078 121.511 6.00815 110.551 -1209.48 GPRESSAVG: 2678000 525.947 71.401 15.1464 41.5083 716.387 120.207 1.73057 103.123 -1208.06 TIMING: 2678000 CPU: 32540.7, 0.0228458/step Wall: 32540.7, 0.0228458/step, 29.0713 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2678000 6366.2760 12276.9934 5036.8357 258.2950 -113406.5565 1079.1163 0.7352 0.0000 35097.4096 -53290.8953 307.5017 -88388.3049 -53110.7085 308.4954 -12474.9161 -62.9455 454473.5226 11.3617 11.4230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2678000 WRITING COORDINATES TO DCD FILE AT STEP 2678000 WRITING COORDINATES TO RESTART FILE AT STEP 2678000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2678000 FINISHED WRITING RESTART VELOCITIES SMD 2678100 -16.0825 -6.48563 -21.3678 0 0 -12.2416 PRESSURE: 2678100 -12150.9 -24.6446 -108.522 -24.6446 -12155.2 -92.6626 -113.928 -94.6972 -13563.2 GPRESSURE: 2678100 509.067 87.2139 -10.7001 7.2101 265.772 -236.211 -62.8286 -124.674 -1282.27 PRESSAVG: 2678100 587.897 44.2048 -38.1606 44.2048 573.711 52.3865 -39.5246 44.6588 -1108.72 GPRESSAVG: 2678100 575.367 39.3885 -39.5862 42.903 568.307 57.6877 -27.5006 58.1817 -1103.53 ENERGY: 2678100 6309.4594 12256.4178 5018.6412 259.6957 -113334.1462 1044.0175 0.4150 0.0000 35088.2410 -53357.2585 307.4213 -88445.4995 -53178.9109 307.8091 -12623.0835 -169.1432 455103.2115 17.6303 13.3802 SMD 2678200 -16.084 -5.95739 -21.2251 0 0 -62.1454 PRESSURE: 2678200 -11030.5 -537.103 -337.563 -537.103 -11258.2 137.327 -344.967 132.746 -12928.9 GPRESSURE: 2678200 1135.33 -181.524 -397.349 -356.405 1007.82 -7.64812 -116.049 163.913 -418.196 PRESSAVG: 2678200 674.431 -24.0921 -43.7931 -24.0921 482.298 59.1844 -48.9179 58.2343 -1172.01 GPRESSAVG: 2678200 668.697 -36.5964 -42.5625 -18.7474 491.336 57.7108 -57.5697 54.5732 -1170.01 ENERGY: 2678200 6318.8312 12290.6938 4991.5702 259.3605 -113519.5522 1318.1298 0.6742 0.0000 34957.6553 -53382.6373 306.2772 -88340.2925 -53199.5230 307.6601 -11739.2037 574.9853 454518.3660 -5.0926 -3.3256 SMD 2678300 -16.3176 -5.70942 -21.0735 0 0 -115.16 PRESSURE: 2678300 -11223.3 -1.08143 -24.6028 -1.08143 -11772.5 125.358 -33.1795 118.859 -13462.2 GPRESSURE: 2678300 987.995 64.778 42.3645 275.849 495.472 -31.0761 73.5161 -17.3657 -1021.98 PRESSAVG: 2678300 680.192 -111.142 -87.2287 -111.142 495.797 3.28414 -93.804 -1.04904 -1151.19 GPRESSAVG: 2678300 681.466 -105.477 -94.3891 -116.877 487.066 7.87256 -85.4407 -9.0329 -1150.75 ENERGY: 2678300 6391.1933 12341.8635 5030.6492 264.2481 -113476.9497 1161.6006 0.7794 0.0000 34945.0655 -53341.5501 306.1669 -88286.6156 -53164.6107 307.7610 -12152.6629 153.8303 455023.5214 8.2678 5.9260 SMD 2678400 -16.3716 -5.95347 -21.0346 0 0 -129.009 PRESSURE: 2678400 -12210.9 -163.982 -180.874 -163.982 -11773.3 286.143 -190.043 289.327 -13844.9 GPRESSURE: 2678400 -16.9201 -94.9186 -22.7078 23.9671 334.424 100.803 -195.942 43.7748 -1492.59 PRESSAVG: 2678400 740.882 -55.0675 -77.3755 -55.0675 573.161 24.0796 -86.0327 21.5329 -1287.58 GPRESSAVG: 2678400 740.985 -50.1714 -67.9327 -64.9671 566.444 24.6421 -82.32 27.2874 -1283.88 ENERGY: 2678400 6383.5390 12254.3438 4985.8364 254.6829 -113334.6840 920.0959 0.6284 0.0000 35219.8131 -53315.7444 308.5741 -88535.5575 -53123.7657 307.7665 -12609.7156 -391.6951 455992.5119 8.8202 7.8504 SMD 2678500 -16.3849 -6.20796 -21.3573 0 0 -17.2758 PRESSURE: 2678500 -11336.9 -380.423 -131.552 -380.423 -11906 -162.923 -143.604 -154.302 -13315 GPRESSURE: 2678500 407.52 -92.2461 -232.751 -90.4193 283.405 -215.833 -215.154 -56.1293 -1436.79 PRESSAVG: 2678500 543.718 -101.409 -98.8421 -101.409 536.64 18.2098 -111.645 22.7269 -1112.99 GPRESSAVG: 2678500 545.743 -104.945 -99.8827 -92.8905 547.834 6.39338 -121.519 27.4689 -1116.49 ENERGY: 2678500 6358.4208 12244.2124 4985.9057 239.9111 -113375.7640 1144.7184 1.6748 0.0000 35087.6543 -53313.2665 307.4162 -88400.9208 -53132.4970 307.9982 -12185.9661 -248.6229 455698.7794 -10.8769 -7.6369 SMD 2678600 -16.378 -6.59285 -21.1931 0 0 -74.6546 PRESSURE: 2678600 -11566.6 -130.697 74.1603 -130.697 -12309.9 -138.254 68.5203 -133.954 -13054.2 GPRESSURE: 2678600 667.749 4.93058 36.162 108.664 239.004 38.6357 -185.942 -42.8379 -1276.33 PRESSAVG: 2678600 548.574 -26.8098 -17.3545 -26.8098 421.845 -33.5157 -27.9915 -27.0287 -1069.76 GPRESSAVG: 2678600 554.691 -36.1905 -23.3171 -26.9043 418.996 -23.3198 -29.3388 -33.4422 -1068.79 ENERGY: 2678600 6363.3785 12135.3435 5004.9450 259.8377 -113393.0483 1167.3799 0.9986 0.0000 35167.7742 -53293.3910 308.1182 -88461.1652 -53108.7819 308.2288 -12310.2274 -123.1933 455222.0736 -33.1134 -31.7019 SMD 2678700 -16.257 -6.55856 -21.1757 0 0 -81.0432 PRESSURE: 2678700 -11960.6 -149.51 -127.664 -149.51 -12352.5 395.581 -133.095 399.611 -13081.4 GPRESSURE: 2678700 465.402 8.2185 -127.915 -21.378 503.306 443.419 -309.313 271.477 -1017 PRESSAVG: 2678700 547.296 -65.0684 -8.50998 -65.0684 513.288 -8.20594 -12.2038 -2.0929 -1157.7 GPRESSAVG: 2678700 542.345 -55.4433 -6.4525 -59.692 513.6 -10.0316 -5.86169 2.23792 -1164.78 ENERGY: 2678700 6349.7252 12497.0355 4980.7443 263.8349 -113785.5915 1305.2126 1.9591 0.0000 35160.0919 -53226.9879 308.0509 -88387.0798 -53046.4384 308.7089 -12464.8673 -16.0965 455648.9430 -32.3720 -36.2790 SMD 2678800 -16.2929 -6.65567 -21.1519 0 0 -89.6457 PRESSURE: 2678800 -11984.6 -289.714 259.221 -289.714 -12263 -1.45459 256.305 7.49096 -13375.1 GPRESSURE: 2678800 382.882 -126.428 233.184 -188.329 348.539 -117.504 254.953 -44.0718 -1262.97 PRESSAVG: 2678800 596.859 -0.639507 0.0585663 -0.639507 527.143 17.4831 -4.82067 22.8385 -1046.65 GPRESSAVG: 2678800 593.756 6.71792 9.27275 -1.21911 526.025 19.3063 -11.46 5.71623 -1049.99 ENERGY: 2678800 6457.9201 12244.6556 5048.6902 244.3982 -113670.3347 1219.1821 1.3228 0.0000 35186.5956 -53267.5701 308.2831 -88454.1657 -53088.8882 309.2557 -12540.9038 -177.1833 456346.2582 25.7847 23.2629 SMD 2678900 -16.631 -6.40961 -21.4361 0 -0 8.70742 PRESSURE: 2678900 -11275.9 12.097 286.531 12.097 -11137.4 -270.946 292.441 -264.218 -12878.7 GPRESSURE: 2678900 886.404 -32.0361 121.688 -117.858 939.67 -356.644 101.209 -252.405 -925.595 PRESSAVG: 2678900 543.396 -44.4642 73.9288 -44.4642 519.766 -48.9615 75.3532 -41.0029 -1036.38 GPRESSAVG: 2678900 536.472 -57.3104 65.0726 -43.3282 515.806 -55.623 77.9873 -26.1328 -1026.76 ENERGY: 2678900 6330.4950 12191.8352 5011.9897 254.0492 -113576.8625 1341.5759 0.5320 0.0000 35146.3722 -53300.0133 307.9307 -88446.3856 -53109.2571 308.6484 -11764.0187 300.1594 457060.5234 8.9278 8.5073 SMD 2679000 -16.6181 -5.84159 -21.8745 0 -0 160.68 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2679000 -11164.3 -472.684 220.064 -472.684 -11815 -655.641 217.833 -644.306 -13394.2 GPRESSURE: 2679000 1150.87 -189.373 -122.03 -268.172 432.893 -433.246 -137.915 -478.026 -1050.68 PRESSAVG: 2679000 616.988 5.57155 167.319 5.57155 564.42 -62.2819 169.082 -52.1911 -1199.27 GPRESSAVG: 2679000 623.326 11.2362 162.504 5.99425 569.879 -55.4386 175.303 -51.6554 -1202.16 TIMING: 2679000 CPU: 32563.6, 0.0228916/step Wall: 32563.6, 0.0228916/step, 29.1232 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2679000 6359.1397 12221.4541 5033.0030 272.0447 -113687.8662 1424.2631 0.6441 0.0000 35059.7049 -53317.6126 307.1713 -88377.3176 -53125.5516 308.3339 -12124.4966 177.6945 456723.2129 -5.9524 -2.9835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2679000 WRITING COORDINATES TO DCD FILE AT STEP 2679000 WRITING COORDINATES TO RESTART FILE AT STEP 2679000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2679000 FINISHED WRITING RESTART VELOCITIES SMD 2679100 -16.3139 -6.22555 -21.0866 0 0 -113.39 PRESSURE: 2679100 -11411.4 -309.968 140.988 -309.968 -11676.5 -471.577 134.908 -455.148 -13526.9 GPRESSURE: 2679100 510.184 -144.085 34.2656 -138.407 543.02 -390.566 116.438 -246.157 -1307.56 PRESSAVG: 2679100 597.084 -66.8937 4.10893 -66.8937 575.483 -165.998 0.335859 -152.527 -1093.33 GPRESSAVG: 2679100 592.769 -62.0411 20.0441 -63.599 576.806 -163.624 -9.87268 -159.255 -1089 ENERGY: 2679100 6304.4380 12310.3671 5040.2997 234.8313 -113446.1851 1201.3152 1.2276 0.0000 35184.5705 -53169.1357 308.2653 -88353.7063 -52985.7249 308.8104 -12204.9357 -84.7840 457763.8502 26.4115 26.8596 SMD 2679200 -15.574 -6.66878 -20.505 0 0 -315.784 PRESSURE: 2679200 -11528.9 -495.309 241.036 -495.309 -12126.1 -448.268 242.176 -441.837 -13395.4 GPRESSURE: 2679200 507.954 -357.382 194.309 -394.94 107.565 -173.42 242.737 -181.532 -1627.2 PRESSAVG: 2679200 651.916 -35.5859 119.747 -35.5859 404.919 -121.667 117.565 -108.841 -1015.19 GPRESSAVG: 2679200 658.959 -35.6152 111.821 -39.6197 402.865 -136.026 125.353 -103.982 -1026.6 ENERGY: 2679200 6434.5778 12227.6560 5016.9253 239.4910 -113130.1941 1171.6035 0.2397 0.0000 34844.5081 -53195.1926 305.2859 -88039.7008 -53014.5002 307.6995 -12350.1262 -337.2262 457870.8127 13.8816 11.7428 LDB: ============= START OF LOAD BALANCING ============== 32575.8 LDB: ============== END OF LOAD BALANCING =============== 32575.8 SMD 2679300 -16.2134 -6.00224 -20.9312 0 0 -168.086 PRESSURE: 2679300 -11115.5 -315.013 -76.6065 -315.013 -11376 -101.225 -79.6513 -95.3352 -12852.7 GPRESSURE: 2679300 1100.56 -187.354 -96.0876 -145.871 818.996 83.8648 161.278 -129.408 -722.846 PRESSAVG: 2679300 515.576 -103.646 87.6771 -103.646 497.98 -122.672 86.7875 -116.685 -1089.14 GPRESSAVG: 2679300 513.506 -110.559 81.4725 -102.062 498.014 -109.47 87.357 -125.864 -1084.01 ENERGY: 2679300 6313.0504 12169.1185 5029.4847 239.1576 -113451.5406 1307.1580 0.3808 0.0000 35088.3897 -53304.8010 307.4226 -88393.1906 -53121.6368 307.5344 -11781.4028 398.9043 456387.7820 -25.1933 -24.1649 LDB: ============= START OF LOAD BALANCING ============== 32578.1 LDB: TIME 32578.1 LOAD: AVG 1.50341 MAX 1.54492 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22322 LDB: TIME 32578.1 LOAD: AVG 1.50341 MAX 1.54492 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22322 LDB: ============== END OF LOAD BALANCING =============== 32578.1 SMD 2679400 -16.6564 -6.29455 -21.2528 0 0 -56.679 PRESSURE: 2679400 -11365.1 -232.051 65.3904 -232.051 -12322 105.752 65.0394 107.616 -13374.6 GPRESSURE: 2679400 718.583 53.3006 217.199 90.8924 115.05 -16.4897 -91.2947 125.09 -1266.83 PRESSAVG: 2679400 614.727 -101.428 -42.1209 -101.428 489.259 -14.3428 -42.2 -13.2296 -1119.26 GPRESSAVG: 2679400 611.073 -99.5223 -43.4704 -111.409 484.37 -8.87184 -42.8524 -11.2888 -1124.03 ENERGY: 2679400 6404.8739 12030.8150 5016.0980 261.9571 -113157.1793 1077.9489 0.2327 0.0000 35022.2667 -53342.9870 306.8433 -88365.2537 -53158.6892 307.7972 -12353.8922 -144.3987 457315.5869 -5.0930 -9.5297 SMD 2679500 -17.2251 -6.3844 -21.4095 0 0 -2.60365 PRESSURE: 2679500 -11456.8 79.7896 42.162 79.7896 -12038 20.3789 35.9558 22.8892 -13232.7 GPRESSURE: 2679500 521.56 215.281 142.673 136.507 232.537 130.698 22.9464 144.695 -1332.38 PRESSAVG: 2679500 634.051 67.3164 147.05 67.3164 469.368 -33.5765 144.011 -29.476 -997.477 GPRESSAVG: 2679500 635.796 57.413 154.639 79.2121 469.679 -42.4403 136.967 -22.5565 -1001.55 ENERGY: 2679500 6321.4858 12258.3424 5017.5664 230.4375 -113465.9885 1281.5658 0.6305 0.0000 34979.4854 -53376.4747 306.4685 -88355.9602 -53203.3145 307.7198 -12242.5246 -192.7619 456540.7976 35.3142 34.6425 SMD 2679600 -17.6188 -6.44037 -21.4749 0 -0 19.7672 PRESSURE: 2679600 -11176 -292.728 296.98 -292.728 -11880.5 -13.5298 293.72 1.29014 -12791.3 GPRESSURE: 2679600 959.429 -165.665 390.415 -0.897129 472.871 80.0748 259.158 173.767 -722.782 PRESSAVG: 2679600 695.562 -61.0097 -12.6097 -61.0097 398.04 -98.9732 -18.5805 -92.9266 -1118.45 GPRESSAVG: 2679600 700.948 -55.0619 -10.9719 -61.5149 403.272 -95.1258 -22.064 -98.6488 -1108.44 ENERGY: 2679600 6270.7428 12183.8500 4969.8120 251.4413 -113499.4415 1257.3712 1.5525 0.0000 35183.2383 -53381.4335 308.2537 -88564.6718 -53195.2359 307.6407 -11949.2832 236.5060 456706.5624 -8.2821 -1.4068 SMD 2679700 -17.201 -6.39548 -21.1068 0 0 -108.456 PRESSURE: 2679700 -11897.1 52.865 85.1307 52.865 -11667 -65.6869 88.0954 -54.2154 -13360.8 GPRESSURE: 2679700 242.445 -118.786 41.768 45.5359 610.229 -17.762 -55.7418 87.5354 -1127.68 PRESSAVG: 2679700 596.906 13.5165 91.9091 13.5165 472.938 31.8529 91.9706 44.6202 -1063.09 GPRESSAVG: 2679700 597.733 10.632 85.3767 6.65402 475.85 38.1644 100.42 48.572 -1059.29 ENERGY: 2679700 6316.1645 12216.7536 4972.0388 233.7578 -113468.7398 1251.0987 1.1908 0.0000 35081.5018 -53396.2339 307.3623 -88477.7357 -53214.1152 307.6308 -12308.3032 -91.6695 456570.4979 2.2506 4.7634 SMD 2679800 -16.4828 -6.3325 -21.1327 0 0 -99.8024 PRESSURE: 2679800 -12053.1 -66.4098 98.2408 -66.4098 -11787.8 -104.957 91.4541 -87.7471 -13081.6 GPRESSURE: 2679800 596.151 -209.633 96.8084 -63.5168 537.845 41.8288 -156.016 -43.5043 -841.119 PRESSAVG: 2679800 522.708 -18.0767 33.3117 -18.0767 558.657 15.4135 33.1514 31.7647 -1093.29 GPRESSAVG: 2679800 519.212 -20.0454 33.9103 1.02222 556.941 8.61503 29.3066 17.1606 -1097.94 ENERGY: 2679800 6343.1094 12127.3207 5007.1119 248.2808 -113809.0789 1398.5855 1.6296 0.0000 35166.0049 -53517.0361 308.1027 -88683.0410 -53338.2343 307.8140 -12307.5366 97.6259 454924.9915 -3.9740 -7.2624 SMD 2679900 -16.2165 -6.29962 -20.6715 0 0 -260.381 PRESSURE: 2679900 -12168.5 477.252 148.422 477.252 -12308.2 -280.997 150.094 -271.825 -13540 GPRESSURE: 2679900 462.7 16.573 59.9624 115.63 7.58923 -123.59 79.0331 -15.2621 -1484.13 PRESSAVG: 2679900 528.347 13.6961 73.9317 13.6961 534.154 -1.3463 72.4604 9.29708 -1051.17 GPRESSAVG: 2679900 527.256 17.9716 68.9143 -0.08141 534.306 -2.32146 81.5 14.5602 -1046.62 ENERGY: 2679900 6471.7656 12266.2567 5010.9367 260.9839 -113562.6366 1193.6293 1.1552 0.0000 34861.2448 -53496.6644 305.4325 -88357.9092 -53315.2848 308.2148 -12672.2258 -337.9473 456091.2787 3.7781 4.9824 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2680000 -15.9881 -5.84363 -20.7058 0 0 -248.791 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2680000 -12119.5 121.839 119.472 121.839 -11564.4 -194.579 121.518 -189.133 -13268.2 GPRESSURE: 2680000 501.194 -184.254 119.822 -23.3154 608.42 -151.202 210.878 -48.7529 -1087.85 PRESSAVG: 2680000 551.005 11.8605 1.88827 11.8605 683.834 -49.7182 4.34909 -43.3462 -1096.21 GPRESSAVG: 2680000 553.942 17.2529 7.18346 10.3935 672.207 -54.2874 -2.27471 -27.7025 -1098.77 TIMING: 2680000 CPU: 32586.5, 0.0228818/step Wall: 32586.5, 0.0228818/step, 29.1044 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680000 6357.5352 12195.4108 5023.8412 250.9598 -113557.2661 1309.1819 1.0735 0.0000 35008.2176 -53411.0461 306.7202 -88419.2637 -53222.1001 307.6988 -12317.3656 7.2532 455632.5314 46.2099 42.4602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2680000 WRITING COORDINATES TO DCD FILE AT STEP 2680000 WRITING COORDINATES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART VELOCITIES SMD 2680100 -16.0826 -5.32643 -21.3197 0 0 -35.869 PRESSURE: 2680100 -11832.1 15.8078 230.43 15.8078 -12126.1 205.949 229.975 223.647 -13396.3 GPRESSURE: 2680100 353.827 -177.912 322.107 -94.5195 205.697 246.806 228.959 221.443 -1528.27 PRESSAVG: 2680100 595.965 -77.8783 121.58 -77.8783 543.164 -9.48515 123.528 3.96756 -1216.79 GPRESSAVG: 2680100 583.066 -85.6729 122.003 -77.391 544.838 -3.30446 121.937 5.35181 -1220.88 ENERGY: 2680100 6350.1827 12115.5207 5043.4683 243.6229 -113493.8861 1079.8250 1.9503 0.0000 35279.4011 -53379.9151 309.0962 -88659.3162 -53185.7402 307.8202 -12451.4780 -322.9155 455777.2656 -25.8880 -30.9925 SMD 2680200 -16.0414 -5.28863 -21.2532 0 0 -59.3212 PRESSURE: 2680200 -11382.3 -218.016 496.996 -218.016 -10915.5 31.0691 496.373 45.8317 -12348.3 GPRESSURE: 2680200 599.215 -54.3591 423.782 -248.73 938.146 -48.7766 542.169 -18.1811 -636.032 PRESSAVG: 2680200 537.145 -92.1938 118.487 -92.1938 622.372 41.075 119.829 56.4545 -1115.82 GPRESSAVG: 2680200 546.118 -83.2902 122.172 -85.3046 623.011 35.2575 121.989 40.8311 -1111.81 ENERGY: 2680200 6318.8082 12160.8812 4993.2874 258.0109 -113504.3087 1255.2072 1.8863 0.0000 35191.8030 -53324.4245 308.3287 -88516.2275 -53135.1711 308.1306 -11548.7005 300.4431 455827.5703 14.5660 19.1050 SMD 2680300 -16.2266 -5.45025 -20.9705 0 0 -157.9 PRESSURE: 2680300 -11583.1 68.7903 254.096 68.7903 -11761.9 -158.146 253.092 -147.621 -13566.1 GPRESSURE: 2680300 416.089 -54.5002 239.988 44.389 153.827 -158.304 329.784 -22.5514 -1690.84 PRESSAVG: 2680300 548.512 -96.5154 208.375 -96.5154 629.468 -78.5351 207.378 -65.9361 -1211.59 GPRESSAVG: 2680300 560.141 -92.5892 202.039 -102.271 628.297 -77.4081 201.825 -52.082 -1218.58 ENERGY: 2680300 6387.7352 12267.1428 4983.2850 247.7869 -113490.0658 1231.4676 0.6453 0.0000 34882.9586 -53489.0444 305.6228 -88372.0030 -53302.8400 307.7034 -12303.7019 -373.6396 457140.7233 -11.2017 -10.0479 SMD 2680400 -16.1641 -5.7523 -21.0348 0 0 -135.884 PRESSURE: 2680400 -11661.8 -295.172 66.0983 -295.172 -11180.2 -24.0475 62.8861 -20.5314 -13033.4 GPRESSURE: 2680400 755.488 -251.628 -27.0356 -320.676 824.006 28.8495 223.066 -5.63561 -803.43 PRESSAVG: 2680400 540.68 17.5912 9.63633 17.5912 594.053 -72.1609 8.29079 -64.5273 -1158.06 GPRESSAVG: 2680400 535.606 14.6341 20.3849 21.4898 602.559 -73.766 11.8112 -68.7085 -1139.94 ENERGY: 2680400 6283.2006 12176.1051 4960.1449 236.4809 -113430.8355 1140.0433 0.4875 0.0000 35117.2829 -53517.0903 307.6758 -88634.3733 -53328.6173 307.4982 -11958.4371 258.6880 456037.2049 -7.7765 -0.5908 SMD 2680500 -16.3863 -6.25728 -21.1188 0 0 -107.081 PRESSURE: 2680500 -11917.5 -276.911 -33.6293 -276.911 -11983.3 -263.174 -32.9391 -272.753 -14054.1 GPRESSURE: 2680500 532.784 -214.036 54.1804 -198.012 179.392 -110.026 -194.652 1.05784 -1443.4 PRESSAVG: 2680500 516.081 -99.5487 50.5429 -99.5487 601.772 -85.192 48.8464 -92.5056 -1129.63 GPRESSAVG: 2680500 516.139 -105.646 39.3066 -105.358 598.607 -77.7103 54.2036 -101.739 -1131.15 ENERGY: 2680500 6390.7169 12080.7685 4962.8606 267.3317 -113607.5442 1197.7732 1.1096 0.0000 35256.3352 -53450.6484 308.8941 -88706.9836 -53266.1669 307.7020 -12651.6254 -243.7418 454931.3001 -3.9257 -5.4675 SMD 2680600 -17.0729 -6.50736 -20.9846 0 0 -154.037 PRESSURE: 2680600 -11871.6 -276.53 -253.801 -276.53 -12088 -558.427 -252.6 -563.055 -13406.2 GPRESSURE: 2680600 583.12 -46.2504 -198.383 -37.9668 491.457 -260.655 -289.795 -284.688 -1166.43 PRESSAVG: 2680600 562.012 -90.8005 34.3527 -90.8005 543.881 -59.6871 37.1856 -67.544 -1161.87 GPRESSAVG: 2680600 564.131 -84.5318 41.5633 -86.4981 541.244 -60.1131 27.1939 -66.4693 -1166.24 ENERGY: 2680600 6436.2599 12181.1325 5001.5435 242.1417 -113535.2622 1199.4195 1.4395 0.0000 35068.5652 -53404.7604 307.2490 -88473.3256 -53227.9480 308.0164 -12455.2562 -30.6176 455643.4860 -18.6579 -20.2899 SMD 2680700 -17.1943 -6.10036 -21.4669 0 -0 13.1831 PRESSURE: 2680700 -11849.2 -851.562 -263.625 -851.562 -11721.7 -205.625 -265.011 -209.641 -13391.7 GPRESSURE: 2680700 342.275 -393.655 -69.9609 -457.44 533.088 -64.5273 -183.205 -120.098 -935.227 PRESSAVG: 2680700 596.411 -138.059 -39.3772 -138.059 597.327 -12.144 -36.5508 -13.8656 -1091.14 GPRESSAVG: 2680700 589.852 -142.365 -39.3631 -133.389 592.489 -14.0327 -17.2875 -6.93035 -1096.27 ENERGY: 2680700 6239.8827 12177.7589 4974.4591 249.5428 -113366.6066 1151.9189 1.0587 0.0000 35175.1976 -53396.7878 308.1832 -88571.9854 -53203.9420 307.4398 -12320.8385 -19.9543 455351.1511 34.1977 28.6904 SMD 2680800 -16.6499 -5.84618 -21.6808 0 -0 87.1213 PRESSURE: 2680800 -11848.5 -135.388 -172.309 -135.388 -11149.3 -116.991 -171.393 -109.598 -13270.3 GPRESSURE: 2680800 258.139 -116.488 -126.92 5.86533 653.48 -117.411 -181.646 -61.1031 -1067.11 PRESSAVG: 2680800 477.4 -28.3618 0.924358 -28.3618 646.914 6.09357 2.25472 7.06663 -1135 GPRESSAVG: 2680800 474.871 -25.7174 3.69145 -44.2928 646.275 8.93959 -5.69413 -0.555069 -1144.21 ENERGY: 2680800 6306.0933 12283.5308 5002.9703 262.4508 -113428.2406 1234.9437 0.8580 0.0000 34967.4509 -53369.9429 306.3631 -88337.3937 -53183.9501 308.2555 -12089.3733 -51.8302 455862.3254 -3.5636 -7.6882 SMD 2680900 -16.4612 -5.89595 -21.6325 0 -0 69.989 PRESSURE: 2680900 -11740.5 -67.1854 -2.91349 -67.1854 -11004.5 153.546 1.95755 151.957 -13281.2 GPRESSURE: 2680900 396.509 -21.0075 2.14317 -3.40146 843.558 -120.101 21.4198 123.661 -1032.97 PRESSAVG: 2680900 458.406 -34.2186 -25.352 -34.2186 595.417 48.2022 -22.5998 51.233 -1127.7 GPRESSAVG: 2680900 459.29 -35.2536 -34.7615 -36.7888 605.905 40.6419 -21.6849 58.268 -1121.64 ENERGY: 2680900 6344.7483 12155.2759 4968.0155 245.9069 -113313.3879 1266.5947 0.8019 0.0000 35049.6598 -53282.3849 307.0833 -88332.0447 -53092.0810 308.2836 -12008.7156 69.0311 456585.6436 -24.6268 -18.8156 SMD 2681000 -16.1085 -5.73492 -21.7414 0 -0 107.474 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2681000 -11362.8 14.8305 18.1654 14.8305 -11708.4 -37.1713 20.4798 -36.7007 -13104.4 GPRESSURE: 2681000 537.425 142.849 19.4101 280.167 331.786 -0.456559 -24.8571 -124.122 -1350.87 PRESSAVG: 2681000 549.678 59.1804 -32.132 59.1804 704.972 -49.8205 -29.9064 -50.8285 -1185.77 GPRESSAVG: 2681000 552.762 50.2096 -36.0881 72.1636 702.079 -49.3607 -30.6943 -53.0394 -1178.15 TIMING: 2681000 CPU: 32609.4, 0.0229232/step Wall: 32609.4, 0.0229232/step, 29.1507 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2681000 6288.2617 12272.5961 5001.2841 233.2401 -113461.3131 1154.9266 0.7609 0.0000 35232.8766 -53277.3671 308.6886 -88510.2436 -53090.9034 308.2094 -12058.5385 -160.5537 456518.2475 22.9606 25.5635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2681000 WRITING COORDINATES TO DCD FILE AT STEP 2681000 WRITING COORDINATES TO RESTART FILE AT STEP 2681000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2681000 FINISHED WRITING RESTART VELOCITIES SMD 2681100 -15.6291 -6.07696 -21.55 0 -0 40.6464 PRESSURE: 2681100 -11296.1 -228.288 45.1449 -228.288 -11322.7 -17.2364 50.8055 -19.3752 -13171 GPRESSURE: 2681100 1084.33 -386.599 -63.7134 -92.7955 1205.29 81.6542 -143.278 -29.3158 -1088.52 PRESSAVG: 2681100 543.058 -5.19086 39.9219 -5.19086 623.139 28.8779 43.6023 27.9815 -1064 GPRESSAVG: 2681100 544.233 -4.14335 51.579 -10.2811 628.261 32.5997 38.4656 25.3191 -1070.74 ENERGY: 2681100 6250.5223 12269.2800 4996.1751 255.5447 -113599.9969 1499.7374 0.5282 0.0000 35096.6682 -53231.5410 307.4952 -88328.2092 -53048.2876 308.5662 -11929.9261 400.3654 456193.8001 34.0648 33.9178 SMD 2681200 -15.98 -5.95301 -21.358 0 0 -26.3881 PRESSURE: 2681200 -11848.7 124.408 407.47 124.408 -12269.6 126.181 408.76 121.424 -13792 GPRESSURE: 2681200 427.014 -42.3538 37.5472 -79.4938 349.784 126.403 204.228 6.46049 -1556.07 PRESSAVG: 2681200 567.402 -66.6067 110.874 -66.6067 620.228 11.8945 115.562 12.6256 -1168.56 GPRESSAVG: 2681200 562.962 -58.8903 102.888 -71.3323 620.589 8.41767 116.979 20.6958 -1168.21 ENERGY: 2681200 6421.0166 12215.2873 4977.1781 251.5848 -113305.8691 1056.3058 1.2835 0.0000 35213.0108 -53170.2022 308.5145 -88383.2130 -52975.5087 307.7901 -12636.7860 -259.7573 456259.1269 6.3556 5.1138 SMD 2681300 -16.9358 -5.87436 -21.4456 0 -0 3.67074 PRESSURE: 2681300 -11515.9 87.143 244.721 87.143 -11621 -31.9927 245.334 -33.7767 -13326 GPRESSURE: 2681300 564.13 72.3292 20.0308 126.798 785.762 27.2418 -175.424 -105.666 -1108.48 PRESSAVG: 2681300 515.558 -16.8844 205.462 -16.8844 565.934 103.918 204.899 100.499 -1112.75 GPRESSAVG: 2681300 506.045 -27.03 214.035 -12.9435 561.136 105.401 201.327 92.0103 -1110.04 ENERGY: 2681300 6436.9566 12209.4496 5001.7811 245.6618 -113371.9959 1192.6608 0.8648 0.0000 35158.2318 -53126.3894 308.0346 -88284.6212 -52949.8016 308.7038 -12154.2989 80.4709 455563.8778 -10.4188 -14.2873 SMD 2681400 -17.7941 -5.92584 -21.6687 0 -0 80.8248 PRESSURE: 2681400 -11672.4 81.785 80.7353 81.785 -11495.2 -101.538 82.9658 -105.731 -12574.8 GPRESSURE: 2681400 558.919 18.678 -1.82738 116.448 811.24 197.977 39.6721 -127.856 -594.251 PRESSAVG: 2681400 595.873 56.1244 88.2625 56.1244 534.709 52.8722 89.513 47.4005 -1058.67 GPRESSAVG: 2681400 601.749 61.9144 80.5657 55.5363 533.063 52.1232 105.298 58.4704 -1061.53 ENERGY: 2681400 6377.5247 12225.1641 5011.7312 244.3148 -113220.1778 1052.1958 1.0578 0.0000 35148.6717 -53159.5178 307.9508 -88308.1895 -52977.7390 308.9995 -11914.1487 258.6358 454845.6183 23.9709 24.4258 SMD 2681500 -17.4444 -6.21684 -21.3195 0 0 -40.8082 PRESSURE: 2681500 -11678.4 -67.5799 63.4973 -67.5799 -11873.3 -113.3 64.1292 -113.588 -13367.1 GPRESSURE: 2681500 405.901 -239.65 67.5469 -8.94732 13.4861 97.2361 0.261567 -24.9882 -1312.67 PRESSAVG: 2681500 555.367 30.4781 141.406 30.4781 460.799 32.4689 141.913 32.1307 -1135.22 GPRESSAVG: 2681500 559.858 30.4111 144.93 34.1735 457.785 27.465 137.705 29.9492 -1138.27 ENERGY: 2681500 6300.7928 12316.0330 5041.2942 253.2508 -113126.9214 977.1350 1.3033 0.0000 35123.7132 -53113.3992 307.7321 -88237.1124 -52930.2365 308.8856 -12306.2547 -297.7599 455584.5814 -39.6857 -40.2083 SMD 2681600 -17.4439 -6.21646 -21.5691 0 -0 45.5451 PRESSURE: 2681600 -11931.6 111.91 -12.4548 111.91 -11815.7 -451.584 -10.7106 -463.442 -13344.7 GPRESSURE: 2681600 476.542 104.037 -147.673 72.9905 475.143 -121.454 -110.798 -256.941 -893.832 PRESSAVG: 2681600 606.826 -17.061 32.5894 -17.061 538.416 -48.3133 31.2348 -54.0517 -1174.86 GPRESSAVG: 2681600 612.308 -29.6489 38.6351 -16.6009 543.326 -38.2065 25.1009 -65.7491 -1179.94 ENERGY: 2681600 6403.3213 12153.6714 5068.5866 258.2591 -113392.1129 1092.4370 0.8978 0.0000 35281.6766 -53133.2631 309.1161 -88414.9398 -52947.7877 308.1708 -12364.0036 19.2844 454966.1961 -9.8727 -8.1036 SMD 2681700 -17.4174 -6.57726 -21.3875 0 0 -17.881 PRESSURE: 2681700 -11112 -127.154 76.0838 -127.154 -11649.6 -38.6851 80.5473 -44.7418 -13246.7 GPRESSURE: 2681700 983.245 -91.2784 184.09 -238.911 968.187 175.781 29.7746 -131.622 -871.724 PRESSAVG: 2681700 613.459 -51.8166 115.612 -51.8166 651.023 -82.6516 118.274 -94.0684 -1141.41 GPRESSAVG: 2681700 603.336 -33.1673 115.947 -50.3831 655.078 -84.7461 115.123 -85.6671 -1130.46 ENERGY: 2681700 6450.7327 12163.7734 5023.4429 253.8483 -113474.9036 1354.8944 0.2579 0.0000 35161.8664 -53066.0875 308.0664 -88227.9540 -52887.1977 309.3886 -12002.7941 359.9027 454427.1563 41.0228 42.6500 SMD 2681800 -17.1958 -6.75998 -21.3669 0 0 -25.3855 PRESSURE: 2681800 -11755.1 135.48 143.292 135.48 -11843.1 -125.958 153.629 -119.292 -13307.1 GPRESSURE: 2681800 517.707 -11.7629 122.365 19.4327 514.631 66.896 143.396 -128.641 -1313.21 PRESSAVG: 2681800 535.212 74.9335 72.5614 74.9335 622.16 28.117 80.5644 30.7285 -1121.77 GPRESSAVG: 2681800 543.117 78.0531 68.2276 70.0396 619.139 21.5505 90.9084 23.171 -1127.22 ENERGY: 2681800 6447.9973 12049.6678 4954.8714 239.7971 -113588.1360 1313.6230 0.6079 0.0000 35544.0194 -53037.5521 311.4146 -88581.5715 -52851.0634 309.4501 -12301.7585 -93.6250 455744.7576 11.8660 11.6799 SMD 2681900 -17.2571 -6.90472 -21.1835 0 0 -89.4609 PRESSURE: 2681900 -11349.9 47.298 -65.4444 47.298 -11626.1 136.157 -56.5459 145.287 -12874.1 GPRESSURE: 2681900 690.87 -2.07741 181.378 -97.3586 510.862 214.302 11.6992 163.369 -957.643 PRESSAVG: 2681900 528.006 9.93314 24.2221 9.93314 548.179 65.9769 33.2183 72.8476 -1030.62 GPRESSAVG: 2681900 526.403 -0.30177 27.5584 16.275 544.666 72.2831 32.4702 71.0163 -1034.49 ENERGY: 2681900 6303.3957 12211.6040 4953.8973 236.5882 -113370.2376 1332.7433 0.9231 0.0000 35247.7637 -53083.3223 308.8190 -88331.0860 -52901.3308 309.1943 -11950.0272 81.3631 456385.6810 15.1870 12.1913 SMD 2682000 -17.1622 -6.39565 -21.5654 0 -0 42.8519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2682000 -11548.4 -156.117 -240.68 -156.117 -11290.8 125.959 -238.752 131.243 -12837.8 GPRESSURE: 2682000 329.579 -204.968 118.577 -155.542 477.131 82.4114 199.385 209.514 -1118.21 PRESSAVG: 2682000 571.481 37.982 3.97934 37.982 557.42 89.4985 9.87671 96.9945 -1157.76 GPRESSAVG: 2682000 566.101 48.2299 1.20123 28.7163 558.205 83.8429 13.7228 91.1951 -1155.5 TIMING: 2682000 CPU: 32632.3, 0.0228962/step Wall: 32632.3, 0.0228962/step, 29.11 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2682000 6360.6556 12347.1279 4986.7256 240.0863 -113402.6275 1379.4384 0.4610 0.0000 35179.3698 -52908.7629 308.2198 -88088.1328 -52732.0927 308.7694 -11892.3667 -103.8335 456003.4169 -9.6197 -10.3979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2682000 WRITING COORDINATES TO DCD FILE AT STEP 2682000 WRITING COORDINATES TO RESTART FILE AT STEP 2682000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2682000 FINISHED WRITING RESTART VELOCITIES SMD 2682100 -17.5326 -6.69302 -21.4093 0 0 -11.7127 PRESSURE: 2682100 -11130.5 447.316 -500.856 447.316 -11016.2 -50.1133 -498.178 -47.6884 -12884.3 GPRESSURE: 2682100 803.001 170.315 -55.4253 293.207 908.005 -43.6365 -329.723 78.5625 -985.1 PRESSAVG: 2682100 558.779 -16.5128 5.9739 -16.5128 537.081 -98.6329 5.44322 -95.0392 -1135.37 GPRESSAVG: 2682100 562.004 -30.0069 10.2883 -12.6978 539.78 -93.6154 -1.35168 -86.9654 -1127.12 ENERGY: 2682100 6344.7284 12247.3899 4944.8832 249.2078 -113358.3148 1302.7205 0.2432 0.0000 35340.2322 -52928.9096 309.6291 -88269.1419 -52748.5039 309.2591 -11676.9821 241.9688 455767.7851 -13.1698 -8.4467 SMD 2682200 -17.0214 -6.94065 -21.1777 0 0 -92.5017 PRESSURE: 2682200 -11840.2 626.749 -116.087 626.749 -11868.5 35.0184 -105.84 39.4909 -12866.7 GPRESSURE: 2682200 548.541 316.816 -37.7292 306.802 853.906 43.7322 -220.981 -7.87754 -832.753 PRESSAVG: 2682200 586.692 176.909 75.4554 176.909 525.387 54.2531 83.7173 53.7022 -1059.54 GPRESSAVG: 2682200 594.364 175.737 71.8179 174.883 534.242 43.3157 79.3695 52.4846 -1064.47 ENERGY: 2682200 6331.2288 12342.4222 4970.8689 252.3333 -113378.9493 1243.6088 0.7688 0.0000 35185.4238 -53052.2948 308.2728 -88237.7185 -52860.3506 309.1639 -12191.8113 189.8983 455189.1361 17.5136 21.3799 SMD 2682300 -16.9223 -6.7614 -21.43 0 0 -5.22162 PRESSURE: 2682300 -12460.8 225.366 -46.2733 225.366 -12148.3 205.234 -39.4794 204.027 -14087.4 GPRESSURE: 2682300 -106.559 7.59239 -71.3231 30.1977 242.192 61.753 69.4031 115.363 -1794.65 PRESSAVG: 2682300 560.927 96.1616 55.2987 96.1616 562.047 48.6808 65.592 51.7759 -1068.8 GPRESSAVG: 2682300 555.269 107.318 51.1392 105.377 560.046 48.7916 63.2516 56.6434 -1063.12 ENERGY: 2682300 6433.9557 12304.7732 4941.3713 254.7416 -113386.4666 1105.6338 1.7022 0.0000 35338.5036 -53005.7852 309.6140 -88344.2888 -52824.0451 309.1982 -12898.8150 -553.0059 455293.7294 18.0587 17.3999 SMD 2682400 -17.4235 -6.53886 -20.8682 0 0 -200.73 PRESSURE: 2682400 -11803.7 381.094 62.5434 381.094 -11517.2 175.166 63.2778 170.075 -12689.2 GPRESSURE: 2682400 628.496 232.379 72.2175 208.361 1001.03 -44.821 74.9504 24.924 -738.821 PRESSAVG: 2682400 520.164 84.5185 86.1631 84.5185 661.954 70.0058 90.5464 70.1779 -1077.82 GPRESSAVG: 2682400 516.088 77.4344 77.8391 80.201 654.314 77.5787 90.0629 53.9675 -1080.61 ENERGY: 2682400 6381.4057 12214.3112 4979.5786 236.8296 -113440.5274 1191.4600 1.7890 0.0000 35413.6904 -53021.4629 310.2727 -88435.1533 -52830.0726 309.4354 -12003.3709 296.9010 454487.4376 34.7660 29.9299 SMD 2682500 -17.7042 -6.88851 -21.276 0 0 -59.409 PRESSURE: 2682500 -12396.2 186.602 456.628 186.602 -11932.8 -18.5903 471.918 -21.5936 -13201.6 GPRESSURE: 2682500 250.136 362.641 385.484 245.345 666.534 -29.7363 346.992 -61.377 -1151.2 PRESSAVG: 2682500 567.922 161.697 73.3185 161.697 645.318 -50.8716 84.4286 -55.5505 -1321.59 GPRESSAVG: 2682500 574.168 161.232 84.2477 159.536 646.992 -50.9554 88.9099 -45.4278 -1326.17 ENERGY: 2682500 6385.0518 12320.5890 5002.8750 252.5093 -113561.7547 1416.2361 1.3814 0.0000 35333.0843 -52850.0278 309.5665 -88183.1121 -52663.8329 310.4397 -12510.1756 -78.1752 454817.6216 -36.1179 -35.0032 SMD 2682600 -18.2758 -6.98919 -20.8353 0 0 -212.852 PRESSURE: 2682600 -11847.3 246.942 453.211 246.942 -11173.7 -320.077 466.266 -328.308 -13093.7 GPRESSURE: 2682600 566.386 131.48 415.749 51.4887 878.367 -222.063 232.529 -367.724 -1142.45 PRESSAVG: 2682600 570.678 55.5329 181.011 55.5329 646.265 -46.041 196.427 -49.6878 -1121.37 GPRESSAVG: 2682600 566.978 61.4289 189.192 53.7467 646.367 -49.8866 194.966 -45.7167 -1120.64 ENERGY: 2682600 6313.7031 12264.9568 5032.1680 254.4042 -113196.7134 1201.5317 0.7986 0.0000 35324.2898 -52804.8613 309.4895 -88129.1511 -52612.9748 310.8273 -12038.2320 100.7662 454774.7535 31.8567 30.9011 SMD 2682700 -17.963 -7.31223 -21.2128 0 0 -82.0609 PRESSURE: 2682700 -12362 332.96 -36.5704 332.96 -11479.4 -451.083 -23.6186 -461.811 -13065.3 GPRESSURE: 2682700 467.09 333.11 -143.727 298.923 459.154 -375.148 -7.92603 -232.5 -939.741 PRESSAVG: 2682700 532.249 129.461 137.702 129.461 569.111 -30.4989 151.569 -42.1408 -1022.45 GPRESSAVG: 2682700 535.83 130.35 137.6 116.638 567.076 -29.5866 152.316 -36.046 -1024.49 ENERGY: 2682700 6358.2595 12222.1350 5029.7207 257.3601 -113273.9306 1193.6870 1.1511 0.0000 35429.8210 -52781.7962 310.4141 -88211.6172 -52595.0231 310.9584 -12302.2415 -4.4993 455632.0493 26.3029 26.1372 SMD 2682800 -17.8586 -7.66625 -21.4934 0 -0 15.0648 PRESSURE: 2682800 -11935 187.801 -261.778 187.801 -12047.3 219.865 -247.557 211.596 -13822 GPRESSURE: 2682800 525.385 181.927 -109.78 96.6386 192.714 -10.9947 -76.5276 222.39 -1439.13 PRESSAVG: 2682800 556.02 86.5843 14.904 86.5843 582.114 -45.7959 25.272 -54.3593 -1127.03 GPRESSAVG: 2682800 552.942 80.0017 15.597 96.0236 584.223 -42.3528 24.7972 -56.2877 -1120.03 ENERGY: 2682800 6465.8933 12284.3031 5088.5296 216.0450 -113518.4281 1272.5939 1.0685 0.0000 35337.1144 -52852.8805 309.6018 -88189.9949 -52667.6471 311.0367 -12601.4386 -240.3452 456377.1493 3.7024 5.7120 SMD 2682900 -17.5361 -7.31614 -21.4323 0 0 -6.50278 PRESSURE: 2682900 -11779.7 159.878 -84.8441 159.878 -11471.7 361.497 -69.636 348.709 -13125.8 GPRESSURE: 2682900 682.132 -3.82995 14.1158 -184.263 631.142 2.1378 -97.9307 128.002 -1228.07 PRESSAVG: 2682900 522.536 62.5631 44.1746 62.5631 564.106 63.2159 62.3443 52.5366 -1059.79 GPRESSAVG: 2682900 515.216 65.3021 38.4066 56.8548 568.847 59.3714 63.8529 44.8842 -1064.12 ENERGY: 2682900 6359.5464 12231.4700 5024.0175 243.5019 -113579.9042 1409.3574 1.8571 0.0000 35453.2352 -52856.9187 310.6192 -88310.1539 -52664.0459 310.8216 -12125.7774 28.4016 456614.0953 8.9511 6.6473 SMD 2683000 -17.8856 -7.09843 -21.7519 0 -0 104.173 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2683000 -11527.9 -19.595 -203.31 -19.595 -11805.8 -26.7887 -198.498 -51.559 -13063.5 GPRESSURE: 2683000 789.395 -31.5311 5.01738 127.426 606.588 -228.502 -15.3946 -107.919 -889.014 PRESSAVG: 2683000 470.053 -5.08076 3.92164 -5.08076 513.885 -12.0156 13.7138 -28.2691 -1067.26 GPRESSAVG: 2683000 473.311 -7.39433 11.0663 0.142499 517.188 -5.8745 15.4888 -19.6454 -1071.36 TIMING: 2683000 CPU: 32655.2, 0.0229537/step Wall: 32655.2, 0.0229537/step, 29.1767 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2683000 6423.4626 12306.1636 4976.6955 247.0542 -113244.5218 1294.2570 2.0896 0.0000 35231.8080 -52762.9913 308.6792 -87994.7993 -52575.7721 309.6144 -12132.4151 168.9894 455872.6374 -27.7748 -26.9548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2683000 WRITING COORDINATES TO DCD FILE AT STEP 2683000 WRITING COORDINATES TO RESTART FILE AT STEP 2683000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2683000 FINISHED WRITING RESTART VELOCITIES SMD 2683100 -18.2109 -6.47893 -21.4249 0 0 -9.74856 PRESSURE: 2683100 -12266.7 -279.233 -355.335 -279.233 -12166.4 178.311 -348.684 167.587 -14331.3 GPRESSURE: 2683100 56.2569 11.5048 -312.106 -7.27222 50.9485 66.5153 -177.889 58.1928 -2045.67 PRESSAVG: 2683100 585.905 -51.7843 -38.0909 -51.7843 591.15 10.6904 -32.6712 -9.99149 -1185.95 GPRESSAVG: 2683100 591.48 -47.9574 -40.1452 -37.6829 579.134 5.09259 -39.8496 -24.331 -1179.79 ENERGY: 2683100 6467.4499 12253.9039 5027.0627 237.7338 -113083.4616 978.8532 0.6948 0.0000 35404.4205 -52713.3429 310.1915 -88117.7634 -52525.5987 310.7362 -12921.4287 -646.1560 456279.6101 -2.9655 -3.0597 SMD 2683200 -18.3758 -6.66981 -21.13 0 0 -112.548 PRESSURE: 2683200 -10729.6 -108.152 -48.3849 -108.152 -11404 -120.415 -39.9404 -127.252 -13528 GPRESSURE: 2683200 1187.95 90.9819 -132.315 -158.211 1064.6 -54.8254 1.83913 -183.267 -979.362 PRESSAVG: 2683200 642.992 12.7251 -13.5176 12.7251 591.21 -17.5114 -5.86844 -27.78 -1211.71 GPRESSAVG: 2683200 641.071 10.5556 -19.4907 7.80944 595.743 -19.9342 6.8894 -14.0592 -1214.56 ENERGY: 2683200 6307.6189 12363.5143 5005.4979 225.1707 -113443.7350 1277.4471 2.0139 0.0000 35518.2002 -52744.2721 311.1884 -88262.4723 -52557.2510 310.0527 -11887.2268 424.3960 454267.0040 7.4986 7.4190 LDB: ============= START OF LOAD BALANCING ============== 32667.4 LDB: ============== END OF LOAD BALANCING =============== 32667.4 SMD 2683300 -17.8225 -6.78736 -21.5536 0 -0 34.2361 PRESSURE: 2683300 -11411.4 -89.1679 -65.8435 -89.1679 -11327.8 -5.24764 -65.3266 -16.9908 -13326.9 GPRESSURE: 2683300 800.162 78.3086 -49.5521 -8.54064 949.792 56.8241 55.023 73.4332 -945.705 PRESSAVG: 2683300 712.823 -45.2549 12.1304 -45.2549 511.808 65.2377 17.5617 54.663 -1290.31 GPRESSAVG: 2683300 705.563 -49.1166 16.0386 -43.4613 518.822 70.6268 21.7265 43.5951 -1285.24 ENERGY: 2683300 6379.4092 12452.2626 5001.5433 251.8336 -113372.4865 1190.9607 1.7874 0.0000 35331.8717 -52762.8179 309.5559 -88094.6896 -52582.2999 311.5118 -12022.0409 268.0828 454361.9969 -21.8936 -20.2831 LDB: ============= START OF LOAD BALANCING ============== 32669.7 LDB: TIME 32669.7 LOAD: AVG 1.50648 MAX 1.53997 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22366 LDB: TIME 32669.7 LOAD: AVG 1.50648 MAX 1.53997 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22366 LDB: ============== END OF LOAD BALANCING =============== 32669.7 SMD 2683400 -17.95 -6.68701 -21.3394 0 0 -40.5119 PRESSURE: 2683400 -11803.9 -233.296 65.6333 -233.296 -11453 -188.061 61.5548 -197.72 -12970.8 GPRESSURE: 2683400 659.261 -34.1615 -77.9459 -102.936 568.589 -418.349 30.7192 -54.8123 -1073.59 PRESSAVG: 2683400 477.68 -4.22183 -167.997 -4.22183 619.214 -8.83724 -168.508 -19.7366 -1195.27 GPRESSAVG: 2683400 478.462 -1.29355 -173.872 -12.0744 617.287 -19.1841 -177.288 -6.86125 -1200.8 ENERGY: 2683400 6445.4909 12236.8616 5000.5656 245.3654 -113291.1873 1076.3418 2.2133 0.0000 35496.3888 -52787.9598 310.9973 -88284.3487 -52603.3008 311.1369 -12075.8875 51.4185 455079.3191 -32.7932 -35.0164 SMD 2683500 -17.5293 -6.63594 -20.96 0 0 -172.669 PRESSURE: 2683500 -11599.3 -69.297 89.3008 -69.297 -12206.2 -412.366 88.6575 -412.786 -13452.4 GPRESSURE: 2683500 403.607 105.496 59.5661 -244.901 197.616 -261.065 67.2726 -397.51 -1521.33 PRESSAVG: 2683500 548.775 -24.5222 15.9165 -24.5222 672.134 -12.7257 12.5358 -16.5926 -1100.05 GPRESSAVG: 2683500 547.338 -32.1448 23.4255 -22.4709 668.972 -8.38321 16.0981 -14.6933 -1095.49 ENERGY: 2683500 6517.8217 12331.6285 4993.1287 270.6770 -113186.0223 1116.4574 1.4569 0.0000 35235.9873 -52718.8649 308.7158 -87954.8521 -52535.4533 310.5921 -12419.2793 -306.7019 455468.0617 40.2857 40.2727 SMD 2683600 -17.2569 -6.45542 -21.537 0 -0 27.4532 PRESSURE: 2683600 -10921.9 -187.089 152.934 -187.089 -11041.1 -100.799 150.044 -102.498 -13051.1 GPRESSURE: 2683600 1140.28 -16.8381 -112.419 -58.2444 1209.74 -11.3074 -8.79315 -155.801 -711.973 PRESSAVG: 2683600 477.246 -114.631 -126.309 -114.631 579.234 75.8089 -127.742 73.6858 -1081.5 GPRESSAVG: 2683600 478.028 -105.051 -127.259 -113.244 580.933 76.5274 -136.164 70.6806 -1084.49 ENERGY: 2683600 6377.3453 12245.6225 4997.4754 273.0018 -113243.5000 1288.7909 2.3641 0.0000 35277.2480 -52781.6520 309.0773 -88058.8999 -52594.6807 310.4603 -11671.3610 546.0167 454927.6401 -8.3415 -8.5110 SMD 2683700 -17.7359 -6.59173 -21.3021 0 0 -54.489 PRESSURE: 2683700 -11427.6 -342.346 -193.98 -342.346 -11740.7 483.03 -191.9 471.936 -13185.7 GPRESSURE: 2683700 608.533 -176.268 -203.909 -188.619 697.695 394.213 -134.059 160.652 -963.917 PRESSAVG: 2683700 524.42 -70.3114 -42.8902 -70.3114 654.922 69.1042 -44.843 62.7548 -1231.58 GPRESSAVG: 2683700 520.121 -73.7624 -45.0199 -76.7975 657.656 76.6513 -42.8533 51.1823 -1223.05 ENERGY: 2683700 6428.4400 12184.3326 5042.2715 264.8849 -113527.8798 1342.1419 1.2167 0.0000 35354.6205 -52909.9718 309.7552 -88264.5923 -52722.2754 309.8940 -12118.0406 114.1039 454786.6568 -17.4123 -15.0907 SMD 2683800 -17.5941 -6.70038 -21.6603 0 -0 69.5793 PRESSURE: 2683800 -11060 69.9888 -230.163 69.9888 -11710.4 226.422 -235.998 218.622 -13247.6 GPRESSURE: 2683800 802.925 85.5736 -171.466 27.5677 436.836 -92.36 -129.671 35.6754 -1283.15 PRESSAVG: 2683800 507.217 6.07131 -164.971 6.07131 590.918 83.3194 -164.824 74.5763 -1091.27 GPRESSAVG: 2683800 503.112 16.0194 -159.03 4.53857 592.583 71.8124 -162.391 79.2436 -1099.18 ENERGY: 2683800 6355.0329 12240.9216 5020.4957 232.0302 -113147.4280 1147.0964 1.3988 0.0000 35314.4845 -52835.9679 309.4035 -88150.4524 -52645.3951 310.4653 -12005.9920 -14.4639 455859.0136 2.2892 -1.1632 SMD 2683900 -17.1806 -6.10076 -21.9879 0 -0 183.033 PRESSURE: 2683900 -11383.9 -68.4846 -190.822 -68.4846 -11641.6 -139.538 -191.776 -141.651 -13782.9 GPRESSURE: 2683900 661.577 -14.9639 -382.797 34.6674 483.03 -8.35995 -335.443 -96.4151 -1437.63 PRESSAVG: 2683900 660.079 -62.2902 -123.182 -62.2902 550.923 114.322 -125.589 110.21 -1248.56 GPRESSAVG: 2683900 673.678 -75.0975 -132.608 -55.4975 553.721 121.65 -126.686 106.154 -1256.9 ENERGY: 2683900 6479.7814 12240.2471 5002.0507 238.9582 -113193.0712 1138.3362 0.8752 0.0000 35215.2897 -52877.5328 308.5345 -88092.8225 -52693.6024 309.3886 -12269.4742 -97.6751 455866.5197 -12.5191 -9.8347 SMD 2684000 -16.8871 -5.71768 -21.6419 0 -0 62.5098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2684000 -11096.1 115.536 206.676 115.536 -12196.4 69.6428 211.328 59.9141 -13328.8 GPRESSURE: 2684000 716.556 141.569 106.78 241.57 266.188 295.091 -18.5834 163.778 -1280.4 PRESSAVG: 2684000 754.334 -85.8381 -144.538 -85.8381 500.141 110.329 -143.744 103.825 -1215.34 GPRESSAVG: 2684000 747.051 -74.6316 -142.467 -86.828 495.855 111.58 -150.74 112.942 -1197.47 TIMING: 2684000 CPU: 32678.1, 0.0228759/step Wall: 32678.1, 0.0228759/step, 29.0715 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2684000 6502.7993 12328.7005 5007.5608 250.2835 -113256.4431 1054.6497 1.3313 0.0000 35347.9853 -52763.1325 309.6971 -88111.1178 -52571.2117 309.9036 -12207.0900 -99.2184 454996.3649 13.0433 15.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2684000 WRITING COORDINATES TO DCD FILE AT STEP 2684000 WRITING COORDINATES TO RESTART FILE AT STEP 2684000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2684000 FINISHED WRITING RESTART VELOCITIES SMD 2684100 -16.4425 -5.97787 -21.3934 0 0 -24.1704 PRESSURE: 2684100 -11615.9 -541.924 -398.162 -541.924 -11706.2 241.775 -400.792 229.984 -12714.2 GPRESSURE: 2684100 651.681 -228.745 -143.797 -361.721 664.359 308.951 -86.5291 332.358 -836.626 PRESSAVG: 2684100 673.321 -122.69 -117.804 -122.69 491.408 176.66 -116.492 164.703 -1102.7 GPRESSAVG: 2684100 670.605 -130.291 -117.452 -130.888 494.249 183.45 -112.198 158.68 -1111.67 ENERGY: 2684100 6475.2184 12250.0722 5030.9695 246.2808 -113635.0703 1347.2312 1.1361 0.0000 35512.9134 -52771.2486 311.1421 -88284.1620 -52578.9776 310.7223 -12012.1351 159.8047 454246.3300 20.6757 17.7278 SMD 2684200 -16.2323 -6.5166 -20.923 0 0 -187.94 PRESSURE: 2684200 -11298.5 23.9262 -43.4701 23.9262 -11578.6 316.685 -44.0025 305.826 -13184.1 GPRESSURE: 2684200 859.599 82.6323 65.2419 62.0797 735.817 380.302 -63.3365 126.181 -1085.71 PRESSAVG: 2684200 610.028 -103.97 -92.293 -103.97 632.095 91.887 -93.0029 82.9337 -1207.37 GPRESSAVG: 2684200 609.419 -103.405 -91.4238 -98.0773 632.87 75.7066 -93.3553 87.9553 -1204.86 ENERGY: 2684200 6410.4529 12284.0509 5033.4902 256.1716 -113386.0456 1227.6977 1.9797 0.0000 35410.3157 -52761.8869 310.2432 -88172.2026 -52572.7417 310.2929 -12020.4289 169.9017 456046.6110 11.5844 12.4769 SMD 2684300 -16.7821 -6.60798 -21.2953 0 0 -58.9373 PRESSURE: 2684300 -11511.5 -238.51 -321.985 -238.51 -12549.2 167.783 -323.296 163.368 -13298.3 GPRESSURE: 2684300 678.726 -125.652 -185.706 -73.6077 32.9665 224.142 -156.87 72.4796 -1499.62 PRESSAVG: 2684300 624.306 -85.8237 -16.5733 -85.8237 669.773 121.64 -16.9399 115.741 -1171.84 GPRESSAVG: 2684300 634.607 -83.6882 -24.545 -85.2764 664.89 127.967 -16.8212 110.771 -1175.48 ENERGY: 2684300 6368.1666 12217.6250 5063.6003 246.9851 -113282.5337 1162.7148 0.8221 0.0000 35423.8961 -52798.7236 310.3621 -88222.6197 -52608.6524 309.9333 -12452.9937 -262.6409 455253.2380 40.7476 41.3391 SMD 2684400 -16.8916 -6.66854 -21.5317 0 -0 22.8114 PRESSURE: 2684400 -11174.3 -139.646 -277.43 -139.646 -11837.8 127.17 -279.251 119.027 -13577.2 GPRESSURE: 2684400 771.573 -2.64115 -221.427 55.4947 557.988 -77.7841 80.6912 22.0031 -1343.7 PRESSAVG: 2684400 678.552 -138.607 22.2183 -138.607 551.322 115.125 18.1824 107.542 -1250.93 GPRESSAVG: 2684400 677.361 -135.982 29.1416 -136.519 539.538 116.213 17.3254 112.743 -1254.67 ENERGY: 2684400 6389.9908 12299.3672 5052.9269 254.6042 -113222.4891 1084.0848 1.1526 0.0000 35363.7296 -52776.6331 309.8350 -88140.3627 -52589.8116 310.7211 -12196.4187 -4.7129 455672.4705 -7.0179 -12.5918 SMD 2684500 -17.1606 -6.87982 -21.5525 0 -0 29.6935 PRESSURE: 2684500 -11350.4 -224.397 85.0383 -224.397 -11456.1 196.706 86.2359 186.042 -13086.3 GPRESSURE: 2684500 948.904 -189.653 239.572 -233.411 963.897 232.57 194.973 30.7337 -948.273 PRESSAVG: 2684500 722.191 -36.2723 36.91 -36.2723 524.42 116.061 37.1575 108.963 -1141.35 GPRESSAVG: 2684500 714.925 -39.5287 35.2213 -35.7014 534.082 117.367 39.9725 105.227 -1133.47 ENERGY: 2684500 6374.0818 12052.8983 5012.1283 259.9091 -113051.0633 1126.7786 0.6576 0.0000 35395.8470 -52828.7627 310.1164 -88224.6097 -52633.7358 310.3425 -11964.2664 321.5094 455082.3213 35.0875 38.5132 SMD 2684600 -17.3056 -6.67695 -21.4693 0 -0 0.435564 PRESSURE: 2684600 -11924 -45.2495 25.3828 -45.2495 -11547.7 222.184 25.6512 223.793 -13347 GPRESSURE: 2684600 383.016 28.1465 -17.953 -244.472 435.291 168.541 74.0912 22.1711 -1462.34 PRESSAVG: 2684600 591.618 -112.698 0.448783 -112.698 579.703 145.98 2.24385 143.062 -1209.91 GPRESSAVG: 2684600 600.559 -111.919 -6.06702 -112.942 569.521 145.327 -0.0935931 137.358 -1205.22 ENERGY: 2684600 6421.3716 12214.3081 4982.5898 240.2042 -113111.6601 1099.3142 0.8055 0.0000 35394.3678 -52758.6990 310.1034 -88153.0668 -52569.4572 309.6480 -12272.9349 -214.6773 455264.7684 -12.8626 -11.7130 SMD 2684700 -17.7324 -6.76846 -21.6622 0 -0 67.1292 PRESSURE: 2684700 -11118.8 -108.446 -11.4643 -108.446 -11292.7 211.195 -11.8251 209.746 -13175.2 GPRESSURE: 2684700 948.313 99.1741 -221.24 64.9923 977.799 -58.1283 -71.5483 209.874 -833.692 PRESSAVG: 2684700 632.876 -102.179 76.5361 -102.179 599.374 -12.4537 80.033 -10.1955 -1159.19 GPRESSAVG: 2684700 621.384 -96.6463 83.1026 -112.079 603.727 -17.4908 73.5516 -11.4518 -1157.03 ENERGY: 2684700 6505.7932 12123.1371 5009.7729 254.5989 -113411.4811 1242.1179 0.8107 0.0000 35425.8354 -52849.4150 310.3791 -88275.2503 -52666.8146 310.5712 -11862.2281 364.1403 454752.1106 24.3528 22.6949 SMD 2684800 -17.6123 -6.70066 -21.6434 0 -0 60.2275 PRESSURE: 2684800 -11865.9 12.3314 -122.147 12.3314 -11549.2 241.154 -122.92 233.028 -14037.9 GPRESSURE: 2684800 149.406 -24.1394 -162.669 145.092 259.59 197.615 -26.1703 127.12 -1732.53 PRESSAVG: 2684800 801.871 -25.063 31.9141 -25.063 615.984 104.811 30.7636 97.606 -1389.22 GPRESSAVG: 2684800 804.15 -30.3239 30.6371 -25.5698 620.878 114.142 34.3273 109.101 -1396.84 ENERGY: 2684800 6450.2347 12238.7371 4977.5665 239.8055 -113249.9276 1039.4277 1.5962 0.0000 35393.8183 -52908.7417 310.0986 -88302.5599 -52724.7547 310.1797 -12484.3398 -441.1786 455962.8546 9.5455 9.3951 SMD 2684900 -17.2438 -6.80741 -21.3745 0 0 -33.5288 PRESSURE: 2684900 -10777.2 -410.338 336.319 -410.338 -12050.5 522.821 336.276 515.807 -13054.9 GPRESSURE: 2684900 1047.89 -208.722 247.935 -247.137 121.034 196.521 320.578 265.419 -927.88 PRESSAVG: 2684900 572.993 -142.995 -58.9135 -142.995 512.78 105.061 -59.4507 99.5365 -1184.12 GPRESSAVG: 2684900 572.568 -135.236 -49.3711 -137.289 513.648 96.1537 -56.6126 98.689 -1184.51 ENERGY: 2684900 6430.6019 12206.9430 4983.4143 245.0014 -113202.3459 1183.8098 1.2501 0.0000 35305.2880 -52846.0375 309.3230 -88151.3255 -52652.3652 310.0344 -11960.8581 80.3479 455586.1886 -32.7836 -32.7631 SMD 2685000 -16.982 -7.08165 -21.3793 0 0 -32.1969 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2685000 -11221.4 -304.74 77.7282 -304.74 -11193.4 169.153 76.2234 160.395 -13404.1 GPRESSURE: 2685000 850.122 -188.122 171.844 -165.578 698.628 -51.4625 41.9529 38.9621 -1235.64 PRESSAVG: 2685000 643.855 -28.5736 43.9673 -28.5736 470.458 40.6873 42.9411 31.862 -1030.27 GPRESSAVG: 2685000 650.587 -37.5844 30.7371 -28.5047 467.523 46.5956 40.8483 33.3727 -1027.35 TIMING: 2685000 CPU: 32701, 0.0228713/step Wall: 32701, 0.0228713/step, 29.0593 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2685000 6374.3675 12300.7274 4985.0662 248.9665 -113070.5026 997.6184 0.7075 0.0000 35272.3513 -52890.6977 309.0344 -88163.0491 -52700.5885 309.6490 -11939.6492 104.3687 455075.7559 28.0147 30.2532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2685000 WRITING COORDINATES TO DCD FILE AT STEP 2685000 WRITING COORDINATES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART VELOCITIES SMD 2685100 -16.2086 -6.86376 -21.6122 0 -0 48.3715 PRESSURE: 2685100 -11082.4 182.863 131.546 182.863 -11383.4 146.662 134.47 139.896 -13592.5 GPRESSURE: 2685100 993.75 71.2857 72.0717 343.224 497.21 50.6973 249.43 82.4676 -1454.6 PRESSAVG: 2685100 608.396 -28.4652 24.2372 -28.4652 483.222 103.147 23.943 95.8651 -1160.22 GPRESSAVG: 2685100 614.078 -34.6782 19.8023 -29.7747 488.014 100.544 28.7259 93.4198 -1162.23 ENERGY: 2685100 6405.7988 12175.0989 4970.3347 253.7440 -112961.8285 1043.9208 0.8394 0.0000 35156.8516 -52955.2402 308.0225 -88112.0918 -52767.8525 309.9360 -12019.4271 12.1200 455685.3111 -22.8676 -20.0450 SMD 2685200 -16.3475 -7.34178 -21.0908 0 0 -133.12 PRESSURE: 2685200 -11508.3 188.57 -49.7049 188.57 -11434.5 158.631 -42.0981 148.712 -12619 GPRESSURE: 2685200 1040.19 126.696 48.434 74.0907 764.471 190.644 33.1835 163.328 -756.22 PRESSAVG: 2685200 649.402 64.8587 23.971 64.8587 557.661 96.2982 31.1143 90.4887 -1231.2 GPRESSAVG: 2685200 659.207 80.5759 31.4197 60.9216 562.056 91.5744 25.372 97.2962 -1234.13 ENERGY: 2685200 6338.1470 12275.0342 4970.8846 252.0751 -113101.8416 1064.3419 1.3654 0.0000 35299.6620 -52900.3313 309.2737 -88199.9934 -52713.0004 308.9081 -11853.9475 349.4797 455845.8570 -8.0456 -4.2887 SMD 2685300 -16.3592 -6.83243 -21.0946 0 0 -132.163 PRESSURE: 2685300 -12402.7 -538.821 201.723 -538.821 -12267.8 170.521 202.632 159.331 -13230.8 GPRESSURE: 2685300 320.392 -253.898 -47.4551 -337.976 162.426 71.6689 169.938 19.5185 -1363.92 PRESSAVG: 2685300 636.218 -52.9023 30.8381 -52.9023 499.542 92.593 36.6358 79.8316 -1155.55 GPRESSAVG: 2685300 623.133 -55.9425 35.6043 -40.3522 498.008 98.5563 38.0498 71.0867 -1148.52 ENERGY: 2685300 6376.4567 12182.3095 5061.9221 241.7658 -113068.4658 992.3723 0.9454 0.0000 35259.3415 -52953.3527 308.9204 -88212.6942 -52755.5112 309.3156 -12633.7757 -293.7014 455821.3880 -6.5950 -9.1257 SMD 2685400 -16.9001 -6.62862 -21.3027 0 0 -60.2084 PRESSURE: 2685400 -11787.5 -7.39238 231.038 -7.39238 -12613.3 41.4254 222.764 39.747 -13492.6 GPRESSURE: 2685400 419.145 58.0887 241.456 -192.297 67.5746 84.417 181.672 -23.8708 -1775.58 PRESSAVG: 2685400 620.997 -80.1137 103.02 -80.1137 493.918 138.889 96.5298 132.839 -1069.84 GPRESSAVG: 2685400 614.844 -82.6583 97.2138 -84.7568 492.014 139.426 102.295 130.804 -1077.15 ENERGY: 2685400 6425.1933 12209.4913 5042.2228 250.6853 -112817.3278 817.3280 0.9767 0.0000 35100.2928 -52971.1377 307.5269 -88071.4305 -52792.4318 309.0048 -12631.1441 -429.6196 456389.7038 15.0242 9.9038 SMD 2685500 -17.0655 -6.68231 -21.6486 0 -0 59.6141 PRESSURE: 2685500 -11628.6 -110.628 -243.255 -110.628 -11633.9 -200.785 -257.441 -209.348 -12876.1 GPRESSURE: 2685500 518.612 -30.6341 30.3141 -259.255 797.005 -56.6056 -254.093 -64.4116 -1082.86 PRESSAVG: 2685500 593.481 -3.19851 31.6072 -3.19851 576.388 76.2682 17.5405 73.2799 -1159.84 GPRESSAVG: 2685500 596.332 -2.81491 38.7106 -8.98202 578.872 78.7506 15.8341 72.336 -1161.35 ENERGY: 2685500 6385.9560 12424.5902 4965.0822 246.4622 -113207.2857 1110.9126 1.2152 0.0000 35019.0662 -53054.0011 306.8153 -88073.0674 -52876.2998 309.2621 -12046.1955 77.5854 455092.5621 3.3416 4.6195 SMD 2685600 -16.8186 -6.36911 -21.4677 0 0 -3.59444 PRESSURE: 2685600 -11681 -229.35 -249.197 -229.35 -12219.3 -271.781 -253.069 -285.688 -13404 GPRESSURE: 2685600 299.994 -274.266 -56.5221 -220.828 90.1069 -116.49 5.24965 -182.413 -1284.33 PRESSAVG: 2685600 659.799 28.4924 75.5435 28.4924 489.096 102.878 67.2075 91.5255 -1082.08 GPRESSAVG: 2685600 661.59 24.1552 78.693 35.5527 484.793 92.669 67.5512 100.717 -1080.26 ENERGY: 2685600 6470.2732 12318.4628 5016.3520 244.5444 -113153.4361 1092.9444 0.7592 0.0000 34932.4828 -53077.6172 306.0567 -88010.1000 -52900.4658 308.6154 -12434.7357 -298.0767 455550.4017 22.2714 22.0394 SMD 2685700 -16.6256 -6.59951 -21.0454 0 0 -150.621 PRESSURE: 2685700 -12374.6 -170.315 -161.344 -170.315 -12307.7 258.895 -162.324 241.637 -13402.2 GPRESSURE: 2685700 200.737 -118.851 -51.2082 -157.933 158.934 271.061 -105.543 189.015 -1315.57 PRESSAVG: 2685700 634.616 8.37536 -76.8944 8.37536 427.464 111.709 -78.3369 94.9647 -1073.99 GPRESSAVG: 2685700 637.035 8.95937 -75.9666 4.94828 421.35 119.015 -75.6855 90.4278 -1063.07 ENERGY: 2685700 6339.9984 12207.4593 4985.6619 256.4776 -113325.5475 1107.8193 1.6923 0.0000 35347.2205 -53079.2183 309.6904 -88426.4387 -52885.3688 309.4954 -12694.8219 -318.6339 455976.0563 -3.9699 -1.5627 SMD 2685800 -16.8672 -6.18845 -21.3053 0 0 -60.692 PRESSURE: 2685800 -11004.5 279.877 -158.792 279.877 -11749.5 81.3029 -161.862 64.2433 -13065.4 GPRESSURE: 2685800 895.065 253.908 -182.899 431.417 549.443 -12.5213 -53.9968 -149.758 -1073.47 PRESSAVG: 2685800 573.81 15.3393 57.7228 15.3393 609.588 192.649 56.515 175.771 -1144.78 GPRESSAVG: 2685800 564.853 26.3836 52.5941 12.0765 614.769 188.558 55.9127 176.231 -1157.99 ENERGY: 2685800 6403.0326 12177.1838 5025.2485 235.9008 -113426.5920 1215.2441 0.9347 0.0000 35135.4391 -53233.6084 307.8349 -88369.0475 -53048.2521 308.5661 -11939.7904 123.6808 455438.2216 12.8727 7.2098 SMD 2685900 -16.9594 -6.68371 -21.1371 0 0 -119.461 PRESSURE: 2685900 -11129.5 338.12 111.49 338.12 -11635.4 53.2843 103.82 45.0278 -12433.5 GPRESSURE: 2685900 907.248 277.551 95.5942 272.223 916.678 19.303 -3.79526 47.739 -519.311 PRESSAVG: 2685900 579.161 12.4197 117.753 12.4197 500.586 84.6606 112.758 73.6667 -1078.25 GPRESSAVG: 2685900 586.366 5.80967 111.286 9.54436 495.403 88.8753 112.811 76.1764 -1073.79 ENERGY: 2685900 6335.6317 12155.5000 5007.7895 247.6597 -113528.5436 1420.5599 0.9948 0.0000 35107.3155 -53253.0923 307.5885 -88360.4078 -53071.4044 308.2981 -11732.8046 434.8715 455535.0646 0.4998 2.6609 SMD 2686000 -17.1363 -6.75151 -21.1744 0 0 -106.868 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2686000 WRITING COORDINATES TO RESTART FILE AT STEP 2686000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2686000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2686000 -11826.5 -247.814 103.595 -247.814 -11495.8 215.872 100.513 213.587 -12790.2 GPRESSURE: 2686000 294.115 -117.648 186.425 -205.226 804.863 24.7534 92.1767 34.1733 -887.665 PRESSAVG: 2686000 416.244 64.4409 163.188 64.4409 473.086 132.025 158.203 119.786 -929.787 GPRESSAVG: 2686000 414.146 63.1655 171.928 65.7905 485.362 127.89 149.034 120.695 -928.14 TIMING: 2686000 CPU: 32723.9, 0.0229073/step Wall: 32723.9, 0.0229073/step, 29.0987 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2686000 6350.0133 12147.8082 5021.5932 270.8786 -113275.0652 1124.1017 1.2589 0.0000 35192.8029 -53166.6085 308.3375 -88359.4114 -52980.0494 308.7548 -12037.4899 70.4378 455391.9307 -13.4858 -9.5438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2686000 SMD 2686100 -17.554 -6.69151 -21.482 0 0 -0.361352 PRESSURE: 2686100 -12022.4 66.0439 305.704 66.0439 -11626.5 129.663 299.944 117.454 -13144.6 GPRESSURE: 2686100 319.225 106.674 364.602 118.538 603.714 -65.9954 299.067 -181.705 -1092.37 PRESSAVG: 2686100 517.666 96.9488 65.9745 96.9488 499.027 62.2802 62.3573 56.7635 -919.637 GPRESSAVG: 2686100 518.314 92.144 57.3619 99.896 497.972 62.5741 69.6621 58.6253 -916.888 ENERGY: 2686100 6259.1960 12223.1424 4918.3682 262.5113 -113605.7103 1422.7535 0.9177 0.0000 35267.4425 -53251.3786 308.9914 -88518.8210 -53065.0211 309.1712 -12264.4980 -56.4759 455232.5869 32.3522 33.1325 SMD 2686200 -17.6683 -6.81591 -21.378 0 0 -36.8301 PRESSURE: 2686200 -11367.4 153.905 115.246 153.905 -11915.3 164.31 107.082 152.429 -13336.3 GPRESSURE: 2686200 461.641 144.651 188.356 193.269 510.291 -10.7632 51.6049 76.4972 -1004.05 PRESSAVG: 2686200 546.858 30.8103 94.0442 30.8103 478.061 39.8256 88.358 27.4139 -1018.9 GPRESSAVG: 2686200 543.05 43.7754 95.6714 15.0039 471.3 43.2532 95.0401 27.6597 -1018.7 ENERGY: 2686200 6358.9666 12273.2537 4976.6112 253.8749 -113498.9426 1339.6771 1.2652 0.0000 35016.2292 -53279.0647 306.7904 -88295.2939 -53095.4320 308.6968 -12206.3174 -10.7049 456170.7115 2.0061 -1.4501 SMD 2686300 -17.6958 -7.01578 -20.8464 0 0 -221.838 PRESSURE: 2686300 -11116.9 -79.4901 -13.4925 -79.4901 -11705.8 37.4625 -13.6604 30.8241 -13061.9 GPRESSURE: 2686300 873.599 -151.254 41.9774 -118.465 746.109 93.6398 200.859 -18.2088 -887.031 PRESSAVG: 2686300 639.137 10.1624 79.4723 10.1624 483.501 159.651 76.6325 149.082 -1033.68 GPRESSAVG: 2686300 640.417 7.69373 77.5546 12.9879 485.084 164.603 66.636 150.249 -1038.71 ENERGY: 2686300 6281.2004 12224.5356 5024.1224 246.5385 -113852.9253 1549.2155 0.9929 0.0000 35321.6610 -53204.6590 309.4664 -88526.3201 -53011.1280 308.6463 -11961.5068 244.2257 455535.9926 29.6517 28.9296 SMD 2686400 -17.3119 -7.19277 -21.4219 0 0 -22.2687 PRESSURE: 2686400 -11260.6 350.382 -356.018 350.382 -11755.2 229.25 -355.008 225.402 -13388.2 GPRESSURE: 2686400 1029.85 156.36 -107.335 221.717 255.914 290.064 -48.9697 117.185 -1242.4 PRESSAVG: 2686400 645.869 55.178 -24.481 55.178 424.309 70.7401 -25.3654 64.1884 -1058.18 GPRESSAVG: 2686400 643.887 47.2476 -23.2897 62.9289 421.044 62.2982 -15.0229 56.8665 -1061.35 ENERGY: 2686400 6404.7563 12164.4101 5071.2824 260.1931 -113462.7075 1374.2004 2.2593 0.0000 34944.6812 -53240.9247 306.1636 -88185.6059 -53059.6624 308.3579 -12134.6756 14.4541 456542.0328 3.9997 1.1945 SMD 2686500 -16.9853 -7.35895 -21.2829 0 0 -70.8879 PRESSURE: 2686500 -11459.9 172.487 -416.58 172.487 -11911.5 216.942 -424.465 212.348 -12927.9 GPRESSURE: 2686500 788.634 -60.2439 -266.886 197.174 220.922 259.49 -319.244 0.170577 -955.684 PRESSAVG: 2686500 735.12 108.706 49.6975 108.706 371.469 34.5634 48.4974 32.3803 -1056.35 GPRESSAVG: 2686500 736.341 114.785 55.4781 113.342 374.208 41.3327 39.7416 31.9433 -1053.64 ENERGY: 2686500 6455.5838 12156.9073 5011.0076 253.6697 -113644.3980 1386.1548 1.8508 0.0000 35055.4223 -53323.8017 307.1338 -88379.2239 -53142.1486 307.9250 -12099.7690 17.9571 456006.7229 16.7481 18.9706 SMD 2686600 -16.9075 -7.21753 -21.2933 0 0 -67.6453 PRESSURE: 2686600 -11773.8 291.605 170.944 291.605 -11465.7 -41.9337 167.946 -37.9972 -13068.9 GPRESSURE: 2686600 520.964 77.252 122.223 234.197 707.465 -164.215 267.761 -92.0795 -1411.08 PRESSAVG: 2686600 518.918 100.964 53.0583 100.964 507.075 -53.8039 46.1973 -51.186 -985.076 GPRESSAVG: 2686600 519.262 98.4525 45.1195 99.3467 519.28 -52.0764 47.9924 -50.6495 -991.1 ENERGY: 2686600 6318.7157 12205.3171 5015.3025 237.3194 -113309.3401 1156.6209 0.7497 0.0000 35102.6752 -53272.6397 307.5478 -88375.3148 -53079.0471 308.1714 -12102.8156 -60.8848 456706.7852 13.6392 15.8142 SMD 2686700 -16.7654 -7.29014 -21.6223 0 -0 46.3155 PRESSURE: 2686700 -11683.6 168.365 181.707 168.365 -12189.1 143.806 179.07 136.951 -13180.3 GPRESSURE: 2686700 713.936 218.957 175.162 85.073 304.879 64.6748 164.847 -165.395 -1095.84 PRESSAVG: 2686700 622.683 61.7167 79.34 61.7167 516.175 9.47896 76.1803 8.62609 -1125 GPRESSAVG: 2686700 633.074 64.0901 91.1265 65.8037 511.469 -3.31054 87.9348 15.985 -1124.59 ENERGY: 2686700 6398.1203 12269.7340 5006.4232 261.8964 -113782.1296 1419.4338 0.8368 0.0000 35075.2910 -53350.3942 307.3079 -88425.6852 -53161.5783 307.8582 -12350.9668 -25.6751 455286.8183 4.6192 6.6512 SMD 2686800 -16.8146 -6.71182 -21.3335 0 0 -54.3759 PRESSURE: 2686800 -12044.6 -10.8934 -34.2905 -10.8934 -12039.2 16.7672 -29.7332 9.95936 -13406.1 GPRESSURE: 2686800 575.023 89.4213 -74.6617 19.9104 394.093 -148.757 -52.039 40.2367 -1062.54 PRESSAVG: 2686800 723.644 44.8584 -0.0716325 44.8584 476.896 -8.06909 0.33979 -17.1853 -1157.44 GPRESSAVG: 2686800 717.588 39.7173 4.95312 52.7222 470.979 6.14722 -21.1922 -31.4719 -1149.18 ENERGY: 2686800 6352.0978 12111.7571 5013.6972 253.7766 -113471.7053 1061.9905 0.7129 0.0000 35390.3010 -53287.3722 310.0678 -88677.6732 -53096.8337 307.7227 -12496.6329 -31.1412 455579.1424 14.3654 13.1280 SMD 2686900 -16.8662 -6.66205 -21.3938 0 0 -33.762 PRESSURE: 2686900 -11583.4 298.768 172.169 298.768 -12002.9 132.464 188.503 124.456 -13391.5 GPRESSURE: 2686900 653.42 222.13 -27.8784 221.451 301.734 48.5332 302.145 0.122391 -1341.55 PRESSAVG: 2686900 610.964 57.0108 -46.9562 57.0108 552.491 -39.7901 -38.3823 -45.9365 -1158.12 GPRESSAVG: 2686900 601.124 58.4187 -52.0891 39.0503 554.971 -58.118 -27.8393 -26.4967 -1168.47 ENERGY: 2686900 6434.3626 12248.7142 5027.0631 258.9645 -113593.8360 1329.8027 1.5952 0.0000 34991.6150 -53301.7187 306.5748 -88293.3337 -53116.7922 308.5250 -12325.9284 -128.7997 455886.1089 1.7786 -4.1237 SMD 2687000 -17.0505 -6.57362 -21.2753 0 0 -75.2756 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2687000 -11755 -175.729 93.2079 -175.729 -11685.9 -156.444 94.7848 -169.901 -13003.7 GPRESSURE: 2687000 469.606 -86.3116 92.5636 -223.22 478.721 -190.2 180.196 -117.456 -844.206 PRESSAVG: 2687000 553.829 20.6442 -48.2537 20.6442 695.47 3.46264 -39.2667 -13.4509 -1256.32 GPRESSAVG: 2687000 555.241 10.2159 -46.9011 27.4764 690.207 12.4919 -36.8572 -31.0248 -1247.67 TIMING: 2687000 CPU: 32746.8, 0.0228961/step Wall: 32746.8, 0.0228961/step, 29.078 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2687000 6334.4647 12173.2994 4975.6052 256.0083 -113559.0193 1262.2485 1.5551 0.0000 35218.2062 -53337.6320 308.5600 -88555.8381 -53147.1551 308.4791 -12148.2272 34.7067 455454.2253 -2.3417 -0.7400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2687000 WRITING COORDINATES TO DCD FILE AT STEP 2687000 WRITING COORDINATES TO RESTART FILE AT STEP 2687000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2687000 FINISHED WRITING RESTART VELOCITIES SMD 2687100 -17.1749 -6.06401 -21.5544 0 -0 21.3168 PRESSURE: 2687100 -11941.8 336.667 17.1058 336.667 -11314.2 -353.123 20.5554 -377.937 -13078.7 GPRESSURE: 2687100 358.233 288.512 -123.61 187.199 743.037 -245.528 265.885 -185.116 -1126.21 PRESSAVG: 2687100 577.635 29.4993 46.7901 29.4993 586.529 -170.741 48.5653 -188.837 -1160.42 GPRESSAVG: 2687100 579.918 39.7055 49.1496 28.82 582.464 -170.493 43.575 -176.109 -1164.47 ENERGY: 2687100 6401.9736 12174.8077 4967.7215 260.5101 -113306.2364 1105.1197 1.6424 0.0000 35079.2729 -53315.1885 307.3428 -88394.4613 -53129.5625 307.9376 -12111.5552 -8.3125 455867.7435 1.2495 -0.6962 SMD 2687200 -16.7612 -5.80504 -22.2048 0 -0 246.911 PRESSURE: 2687200 -11124.1 -152.384 -46.5315 -152.384 -11886.2 -159.814 -46.0382 -175.286 -12412.1 GPRESSURE: 2687200 935.937 -35.3621 -265.064 -112.518 476.205 -59.7308 -27.6086 -60.2118 -620.838 PRESSAVG: 2687200 636.466 -69.9633 -51.8404 -69.9633 474.306 -34.2682 -50.1046 -55.6413 -1124.03 GPRESSAVG: 2687200 637.914 -68.5812 -66.1437 -74.9592 484.701 -28.0916 -41.9186 -55.3578 -1125.24 ENERGY: 2687200 6274.1112 12248.5499 4965.8049 245.2362 -113039.5996 1048.3211 0.6778 0.0000 34994.3579 -53262.5407 306.5988 -88256.8986 -53080.0937 307.6854 -11807.4791 263.7681 455584.3101 -4.4200 -0.8760 LDB: ============= START OF LOAD BALANCING ============== 32759 LDB: ============== END OF LOAD BALANCING =============== 32759 SMD 2687300 -16.9881 -6.3333 -21.7446 0 -0 86.6936 PRESSURE: 2687300 -11471.1 -253.555 16.9832 -253.555 -11723.5 -366.312 21.4222 -392.023 -13079.4 GPRESSURE: 2687300 651.861 -269.579 -198.06 -156.166 627.943 -209.262 -113.199 -403.312 -938.757 PRESSAVG: 2687300 676.376 -78.5687 42.4399 -78.5687 493.846 -62.0464 44.3246 -83.76 -1122.32 GPRESSAVG: 2687300 679.044 -73.9024 48.0482 -76.3031 493.294 -69.4275 40.0498 -96.6279 -1117.73 ENERGY: 2687300 6308.0453 12213.0044 5011.7948 262.1681 -113384.4572 1174.5974 1.9356 0.0000 35205.1272 -53207.7845 308.4454 -88412.9117 -53022.7852 307.5941 -12091.3154 113.6822 454770.2836 15.9690 18.2021 LDB: ============= START OF LOAD BALANCING ============== 32761.3 LDB: TIME 32761.3 LOAD: AVG 1.51857 MAX 1.56331 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23508 LDB: TIME 32761.3 LOAD: AVG 1.51857 MAX 1.56331 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23508 LDB: ============== END OF LOAD BALANCING =============== 32761.3 SMD 2687400 -17.3263 -6.29712 -21.858 0 -0 125.755 PRESSURE: 2687400 -11516.5 -168.464 -25.1432 -168.464 -12018.2 92.8972 -16.1876 66.8193 -13518.1 GPRESSURE: 2687400 704.872 -225.547 -138.664 -148.97 156.567 73.9165 20.2954 171.612 -1536.32 PRESSAVG: 2687400 636.624 -150.319 -45.4953 -150.319 542.018 -56.948 -41.2878 -83.2851 -1133.42 GPRESSAVG: 2687400 636.338 -149.207 -44.3669 -142.744 535.681 -53.523 -39.7164 -76.8139 -1134.88 ENERGY: 2687400 6359.8437 12262.3358 4989.6185 249.8879 -113271.7220 1085.4218 2.7120 0.0000 35044.6343 -53277.2680 307.0393 -88321.9022 -53094.3128 307.8168 -12350.9520 -224.9611 455980.7859 15.0750 12.3807 SMD 2687500 -17.0534 -6.12755 -21.9446 0 -0 155.51 PRESSURE: 2687500 -11583.5 -147.848 -30.5489 -147.848 -12366.1 -373.541 -26.6435 -398.162 -13180.8 GPRESSURE: 2687500 1048.28 -134.143 30.0688 -10.2065 283.5 -227.821 10.1899 -286.4 -1051.95 PRESSAVG: 2687500 734.451 -26.4075 4.95408 -26.4075 445.885 -34.8217 12.4128 -62.2326 -1129.04 GPRESSAVG: 2687500 732.931 -28.8499 3.01617 -31.4807 458.3 -33.2512 13.217 -56.8418 -1130.81 ENERGY: 2687500 6476.4653 12158.3567 4936.5649 236.2255 -113834.4133 1456.7028 1.9773 0.0000 35274.8765 -53293.2443 309.0565 -88568.1208 -53102.1514 308.5201 -12376.8124 93.2778 454927.5390 17.0995 20.1403 SMD 2687600 -16.7529 -6.08999 -21.8849 0 -0 134.416 PRESSURE: 2687600 -11602.5 309.563 172.103 309.563 -11791.5 88.8458 179.479 74.2805 -13090 GPRESSURE: 2687600 901.617 272.105 79.0305 304.826 666.593 43.1869 225.362 -8.42569 -841.209 PRESSAVG: 2687600 633.674 -10.136 -69.4588 -10.136 578.939 20.5017 -63.7738 3.57376 -1166.31 GPRESSAVG: 2687600 638.962 -6.225 -68.0151 -17.3484 574.118 18.214 -59.3711 2.61525 -1165.16 ENERGY: 2687600 6353.1047 12172.3752 4966.4059 238.2339 -113694.5841 1538.4331 1.3225 0.0000 35205.3498 -53219.3590 308.4474 -88424.7088 -53039.1077 308.8713 -12161.3719 242.3335 454551.6436 15.4357 15.9730 SMD 2687700 -16.383 -6.46468 -21.4243 0 0 -25.9465 PRESSURE: 2687700 -11262.1 -127.624 -26.1732 -127.624 -11873.1 -398.392 -13.687 -415.637 -13347.1 GPRESSURE: 2687700 783.981 66.6188 155.106 -93.5546 401.584 -228.173 52.6575 -192.639 -1188.14 PRESSAVG: 2687700 697.542 6.46086 -42.811 6.46086 532.991 25.5699 -31.0335 8.98326 -1203.32 GPRESSAVG: 2687700 687.51 -2.67556 -45.9896 13.542 530.311 30.147 -38.5306 2.1207 -1202.54 ENERGY: 2687700 6306.8507 12255.5360 5020.0380 258.4400 -113500.4403 1318.3671 1.9028 0.0000 35138.3603 -53200.9454 307.8605 -88339.3057 -53014.5480 309.2508 -12160.7485 -0.8569 455494.5535 9.0719 5.0926 SMD 2687800 -15.9602 -7.43446 -21.1988 0 0 -104.651 PRESSURE: 2687800 -11219.5 -261.522 -32.2268 -261.522 -11510.3 -367.579 -21.0603 -382.257 -13229 GPRESSURE: 2687800 791.476 -2.78702 6.02884 -140.762 905.515 -195.686 -105.045 -161.198 -1041.68 PRESSAVG: 2687800 583.218 21.4078 -30.4131 21.4078 573.188 -48.9144 -19.1771 -66.3261 -1179.93 GPRESSAVG: 2687800 585.622 14.9407 -35.2799 26.0838 573.106 -40.6797 -17.448 -60.6844 -1181.78 ENERGY: 2687800 6304.1461 12331.6944 5023.2458 287.2293 -113793.2103 1502.6045 1.6207 0.0000 35072.9053 -53269.7642 307.2870 -88342.6696 -53086.4252 308.5419 -11986.3079 218.4382 454503.8194 -7.8416 -7.6837 SMD 2687900 -16.0628 -7.07179 -21.6356 0 -0 46.7682 PRESSURE: 2687900 -11595.4 -264.825 -188.112 -264.825 -12220.8 90.4576 -180.551 80.6869 -13260.1 GPRESSURE: 2687900 564.412 4.3818 -198.366 -148.827 248.474 76.856 -145.796 125.301 -1353.05 PRESSAVG: 2687900 710.93 -33.0717 -129.589 -33.0717 578.365 -47.133 -119.364 -58.0449 -1187.96 GPRESSAVG: 2687900 714.422 -25.5772 -115.895 -34.2176 574.455 -57.4479 -124.132 -58.1301 -1178.68 ENERGY: 2687900 6329.2927 12185.0112 5017.0061 252.5016 -113393.1087 1087.5954 1.4828 0.0000 35312.2539 -53207.9650 309.3840 -88520.2189 -53022.0606 308.9888 -12358.7364 -180.0539 454532.3148 33.7774 36.7334 SMD 2688000 -16.5919 -6.88302 -21.8339 0 -0 115.292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2688000 -11337.2 -126.144 308.157 -126.144 -11636.9 -278.116 311.081 -288.348 -13355 GPRESSURE: 2688000 773.2 -6.17784 125.255 -75.2846 830.32 -36.738 94.0569 -238.914 -1340.26 PRESSAVG: 2688000 654.003 44.9447 -97.3767 44.9447 527.367 -100.257 -93.5779 -106.974 -1155.89 GPRESSAVG: 2688000 652.111 45.2978 -100.444 42.0982 537.061 -93.7316 -89.4585 -112.893 -1167.58 TIMING: 2688000 CPU: 32769.7, 0.0228831/step Wall: 32769.7, 0.0228831/step, 29.0552 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2688000 6262.9327 12174.5415 5029.8651 237.3404 -113443.0689 1311.6603 1.9170 0.0000 35107.0372 -53317.7746 307.5860 -88424.8118 -53125.3696 308.6772 -12109.7137 87.7525 453847.9504 8.4926 7.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2688000 WRITING COORDINATES TO DCD FILE AT STEP 2688000 WRITING COORDINATES TO RESTART FILE AT STEP 2688000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2688000 FINISHED WRITING RESTART VELOCITIES SMD 2688100 -16.8812 -7.04413 -21.8463 0 -0 119.273 PRESSURE: 2688100 -10685.3 -192.634 140.582 -192.634 -11386.4 -314.268 146.731 -325.997 -13407.8 GPRESSURE: 2688100 1329.42 -52.746 47.7647 -137.991 697.315 -177.745 134.295 27.4068 -1259 PRESSAVG: 2688100 606.422 -7.81199 91.8431 -7.81199 626.662 -134.937 97.0905 -144.745 -1169.97 GPRESSAVG: 2688100 610.805 1.50637 91.1133 -15.3172 610.886 -145.036 90.6032 -135.004 -1159.2 ENERGY: 2688100 6342.1819 12132.8087 4980.7552 250.3664 -113530.2773 1366.9138 1.3873 0.0000 35108.1960 -53347.6679 307.5962 -88455.8640 -53159.2495 308.0948 -11826.5023 255.9118 455134.8403 21.0383 20.8316 SMD 2688200 -17.1613 -7.31233 -21.9154 0 -0 142.92 PRESSURE: 2688200 -11699.8 9.55557 255.684 9.55557 -12002.7 -332.026 260.012 -344.061 -14053.3 GPRESSURE: 2688200 396.365 104.185 -121.175 177.819 -39.209 -263.782 8.702 -218.852 -2004.02 PRESSAVG: 2688200 749.53 15.124 131.981 15.124 431.808 -105.242 137.957 -119.26 -1207.35 GPRESSAVG: 2688200 745.977 6.08439 123.971 23.5869 437.717 -109.758 142.138 -124.321 -1206.18 ENERGY: 2688200 6414.6901 12130.1277 5004.7198 268.0921 -113197.7241 919.5281 1.6802 0.0000 35111.1482 -53347.7381 307.6220 -88458.8862 -53165.7628 307.3975 -12585.2841 -548.9536 456399.8218 -8.6690 -7.4945 SMD 2688300 -17.253 -7.24783 -21.9041 0 -0 138.629 PRESSURE: 2688300 -11080.2 -34.6377 280.904 -34.6377 -11374.5 -128.704 280.506 -131.692 -13461.6 GPRESSURE: 2688300 910.425 -102.147 201.816 -9.58599 917.972 -64.2442 91.606 -218.184 -1060.32 PRESSAVG: 2688300 616.11 6.53038 5.57016 6.53038 462.56 -148.294 4.53946 -159.273 -1037.7 GPRESSAVG: 2688300 622.597 12.9411 3.51289 4.78858 458.847 -132.275 14.3531 -167.299 -1041.63 ENERGY: 2688300 6365.1296 12173.8584 5057.4311 248.0585 -113532.8299 1197.9575 0.2451 0.0000 35052.4818 -53437.6679 307.1080 -88490.1498 -53256.4608 307.3109 -11972.1148 256.0266 454793.4193 13.6551 13.2723 SMD 2688400 -17.0961 -7.06092 -21.6132 0 -0 37.2363 PRESSURE: 2688400 -11193.4 51.7237 236.331 51.7237 -11596.5 224.517 242.645 212.11 -13425.6 GPRESSURE: 2688400 754.62 47.1191 31.3704 -2.68527 797.168 88.6494 -15.1824 67.8033 -1053.86 PRESSAVG: 2688400 706.945 -11.9432 101.241 -11.9432 507.51 -33.8295 103.901 -42.9032 -1127.37 GPRESSAVG: 2688400 696.096 -20.357 110.834 -11.2366 514.882 -49.0383 94.684 -37.6429 -1123.66 ENERGY: 2688400 6388.0765 12290.1349 5004.8862 234.6135 -113754.6271 1303.9621 0.9659 0.0000 35136.2800 -53395.7079 307.8422 -88531.9880 -53208.3286 308.6170 -12071.8395 165.9770 454793.1454 29.0288 29.1068 SMD 2688500 -17.401 -6.92206 -21.5182 0 -0 3.88263 PRESSURE: 2688500 -11309.3 67.6236 287.48 67.6236 -12523.6 140.523 300.033 123.742 -14054 GPRESSURE: 2688500 723.656 -63.5334 110.151 16.4051 -160.905 89.2962 15.2515 -269.037 -1831.24 PRESSAVG: 2688500 729.449 -38.4788 125.105 -38.4788 399.857 -94.1554 134.593 -110.485 -1145.97 GPRESSAVG: 2688500 729.599 -44.5374 125.578 -25.5669 394.866 -83.6177 131.87 -111.536 -1147.94 ENERGY: 2688500 6379.6732 12272.3294 5098.9878 261.5869 -113275.1257 917.4840 2.4676 0.0000 35042.5898 -53300.0070 307.0214 -88342.5968 -53115.4800 308.2290 -12628.9632 -422.8301 456420.0020 -5.5551 -7.8261 SMD 2688600 -17.4502 -6.70101 -21.5943 0 -0 29.987 PRESSURE: 2688600 -10935.2 -212.301 -152.05 -212.301 -11583 -159.018 -147.591 -172.601 -13101.7 GPRESSURE: 2688600 1406.77 164.358 87.5311 -103.126 869.929 -289.051 -22.9225 -303.419 -801.154 PRESSAVG: 2688600 755.547 33.0023 82.9677 33.0023 475.047 -76.2464 90.0053 -91.6079 -1158.64 GPRESSAVG: 2688600 756.026 48.7442 76.7519 15.9471 474.814 -78.5457 98.3705 -92.9126 -1161.31 ENERGY: 2688600 6305.5764 12254.9561 5032.3179 260.3128 -113582.9556 1273.3176 1.8243 0.0000 35128.7033 -53325.9472 307.7759 -88454.6505 -53143.9587 309.0516 -11873.2918 491.8494 455564.2696 23.9846 23.1779 SMD 2688700 -16.7949 -6.57673 -21.3297 0 0 -62.2953 PRESSURE: 2688700 -12189.5 -415.951 366.286 -415.951 -12772.9 3.87076 377.816 -3.64088 -13984.7 GPRESSURE: 2688700 -70.4798 -179.642 445.154 -248.621 -475.97 -44.1472 240.773 -173.782 -1742.92 PRESSAVG: 2688700 704.562 -95.0296 87.4068 -95.0296 291.265 -87.1634 96.0949 -101.767 -1049.89 GPRESSAVG: 2688700 706.079 -97.5811 90.6099 -84.6209 286.6 -91.6257 98.2252 -98.518 -1048 ENERGY: 2688700 6392.1631 12109.1871 4984.6557 249.0888 -113389.4961 1041.1023 2.0504 0.0000 35264.5082 -53346.7406 308.9657 -88611.2488 -53153.6176 308.7202 -12982.3797 -763.1248 456339.6111 -18.0204 -18.4400 SMD 2688800 -16.5717 -7.05331 -21.3378 0 0 -59.8134 PRESSURE: 2688800 -11045.8 77.1426 33.531 77.1426 -11580.5 -80.6465 38.9485 -93.7968 -12538.8 GPRESSURE: 2688800 1072.66 -194.84 48.5753 91.5392 352.293 -139.664 32.8156 -63.795 -507.756 PRESSAVG: 2688800 752.057 -181.919 96.4227 -181.919 389.832 -41.3572 109.769 -54.1196 -1071.69 GPRESSAVG: 2688800 755.556 -183.664 91.4982 -195.152 393.02 -44.5995 111.25 -55.5136 -1070.61 ENERGY: 2688800 6329.7844 12282.1466 5001.4664 239.6493 -113757.9972 1368.0799 1.5137 0.0000 35250.3093 -53285.0478 308.8413 -88535.3571 -53108.6071 309.0467 -11721.7062 305.7333 455191.2671 23.3979 25.9883 SMD 2688900 -17.0774 -7.06732 -22.0625 0 -0 191.586 PRESSURE: 2688900 -11635.7 -264.713 50.846 -264.713 -11939.1 -212.628 55.1739 -235.921 -13373.2 GPRESSURE: 2688900 370.889 -177.448 -10.6943 -142.996 516.415 -276.223 93.2061 -196.857 -1433.79 PRESSAVG: 2688900 554.256 -100.433 84.6861 -100.433 520.782 -96.0405 87.9983 -115.441 -1065.44 GPRESSAVG: 2688900 548.988 -100.387 89.5368 -97.7207 523.655 -89.6106 78.8274 -113.48 -1064.71 ENERGY: 2688900 6392.2962 12173.9839 5030.3861 245.5635 -113415.8423 1109.2476 2.4125 0.0000 35189.4934 -53272.4592 308.3085 -88461.9526 -53083.9968 309.5432 -12315.9892 -182.1618 455881.9953 3.1996 2.6448 SMD 2689000 -16.7399 -7.07372 -22.0636 0 -0 191.632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2689000 -12048.2 -14.2494 520.49 -14.2494 -11692.5 -247.616 526.706 -268.517 -12498.5 GPRESSURE: 2689000 413.274 -13.4972 428.555 -138.723 713.874 -354.117 286.364 -274.246 -444.995 PRESSAVG: 2689000 612.68 -69.007 129.267 -69.007 470.647 -126.879 133.365 -149.33 -1099.93 GPRESSAVG: 2689000 614.571 -66.5894 128.733 -68.5396 479.575 -126.891 135.982 -136.509 -1102.34 TIMING: 2689000 CPU: 32792.6, 0.0229237/step Wall: 32792.6, 0.0229237/step, 29.1003 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2689000 6384.6514 12304.4426 4986.7509 244.5886 -113681.7512 1323.0908 1.9424 0.0000 35092.0683 -53344.2162 307.4549 -88436.2844 -53163.5698 308.1085 -12079.7405 227.3843 455444.4870 -5.5358 -2.7313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2689000 WRITING COORDINATES TO DCD FILE AT STEP 2689000 WRITING COORDINATES TO RESTART FILE AT STEP 2689000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2689000 FINISHED WRITING RESTART VELOCITIES SMD 2689100 -16.827 -6.7076 -21.8279 0 -0 109.397 PRESSURE: 2689100 -11172.6 -29.3337 259.439 -29.3337 -11502.6 -10.2248 262.614 -34.1828 -12498.9 GPRESSURE: 2689100 1169.07 -145.771 137.44 -135.925 920.408 36.4569 127.661 -60.6029 -573.13 PRESSAVG: 2689100 650.859 -47.3227 162.604 -47.3227 468.041 -124.427 167.52 -148.206 -1002.09 GPRESSAVG: 2689100 652.009 -58.8004 164.422 -43.0695 455.451 -118.103 168.347 -150.646 -999.57 ENERGY: 2689100 6284.8430 12232.1364 5002.9010 216.9236 -113673.9422 1268.0302 1.6030 0.0000 35289.6581 -53377.8470 309.1860 -88667.5051 -53192.2846 308.1776 -11724.7095 505.4509 455174.2195 38.9383 35.9634 SMD 2689200 -16.4907 -6.534 -21.4476 0 0 -23.0647 PRESSURE: 2689200 -11510.8 -183.444 -14.4027 -183.444 -11918.7 -100.285 -14.8354 -119.304 -12841.7 GPRESSURE: 2689200 523.235 14.788 -15.9649 -26.0734 516.585 -18.9398 -96.2971 82.5965 -1103.4 PRESSAVG: 2689200 742.376 -63.4981 84.2234 -63.4981 429.922 -48.3053 85.5835 -69.2087 -1132.25 GPRESSAVG: 2689200 740.694 -43.8175 75.3472 -70.2303 434.17 -57.2333 80.1618 -81.8602 -1131.89 ENERGY: 2689200 6387.5677 12192.7832 4961.7958 265.8436 -113456.0148 1258.8405 1.3770 0.0000 34955.7346 -53432.0725 306.2604 -88387.8070 -53247.7142 308.1033 -12090.4176 -21.1938 456372.7479 13.3507 14.3254 SMD 2689300 -16.2351 -6.71639 -21.5932 0 -0 27.1714 PRESSURE: 2689300 -11652.9 -4.22803 -156.505 -4.22803 -11678.8 83.778 -151.683 68.5279 -13281.8 GPRESSURE: 2689300 607.014 85.0708 -85.5995 195.79 600.519 222.091 -20.7788 157.276 -1431.22 PRESSAVG: 2689300 527.831 57.7265 159.31 57.7265 542.824 -60.1711 161.028 -76.1981 -1071.8 GPRESSAVG: 2689300 527.347 29.7259 168.853 67.5917 543.137 -65.5459 166.833 -67.9117 -1076.5 ENERGY: 2689300 6366.1913 12225.4791 4986.5376 258.4056 -113285.7357 1032.9258 0.8842 0.0000 35003.8020 -53411.5101 306.6815 -88415.3121 -53224.4083 307.5710 -12204.4907 -74.5638 456646.9421 -0.3818 -2.0039 SMD 2689400 -16.7632 -6.90951 -21.7875 0 -0 94.3032 PRESSURE: 2689400 -11726 33.7742 100.584 33.7742 -12379.4 -133.218 99.5099 -145.795 -13447.9 GPRESSURE: 2689400 424.137 36.6781 55.0442 -96.5841 27.3286 -48.7437 124.875 -172.085 -1544.16 PRESSAVG: 2689400 574.741 -26.2745 91.1864 -26.2745 565.961 -48.9401 92.8456 -63.536 -1099.56 GPRESSAVG: 2689400 578.813 -5.78203 95.6101 -31.2023 561.226 -42.211 89.8769 -64.3822 -1105.74 ENERGY: 2689400 6386.4510 12325.4313 4918.0692 262.6454 -113358.5902 991.2977 1.1861 0.0000 35081.6093 -53391.9001 307.3632 -88473.5095 -53206.3187 307.4180 -12517.7383 -364.2321 456065.0952 13.7134 11.4340 SMD 2689500 -16.4975 -6.71498 -21.8271 0 -0 107.71 PRESSURE: 2689500 -11146.9 387.578 212.199 387.578 -11990.6 -202.062 218.935 -210.726 -13194.5 GPRESSURE: 2689500 719.824 73.6442 149.764 286.506 377.73 -267.285 136.719 -370.751 -1052.88 PRESSAVG: 2689500 644.505 124.481 105.027 124.481 430.436 -108.923 108.964 -117.797 -1166.55 GPRESSAVG: 2689500 641.628 121.123 96.7589 119.786 439.952 -107.842 101.197 -125.564 -1164.3 ENERGY: 2689500 6332.5320 12338.0400 5027.7025 237.7566 -113387.7721 1189.8408 0.9575 0.0000 34869.4425 -53391.5003 305.5044 -88260.9428 -53208.5274 307.5336 -12110.6834 14.8920 456959.0211 -30.5372 -27.5749 SMD 2689600 -16.4525 -6.16216 -22.0558 0 -0 186.813 PRESSURE: 2689600 -10840.7 367.784 205.76 367.784 -11703.9 72.1358 204.914 65.8217 -12998.2 GPRESSURE: 2689600 1203.08 249.872 61.8317 61.4542 637.671 30.8168 243.307 204.362 -1116.02 PRESSAVG: 2689600 566.341 168.203 81.7521 168.203 520.842 -92.8547 87.0025 -100.983 -1080.99 GPRESSAVG: 2689600 569.467 171.036 85.4939 169.628 519.382 -100.334 98.1093 -104.983 -1078.26 ENERGY: 2689600 6337.0548 12170.2514 4987.4834 262.1466 -113637.4786 1384.7504 0.8039 0.0000 35173.2998 -53321.6883 308.1666 -88494.9881 -53131.3204 307.5125 -11847.5827 241.5755 455885.5812 2.0638 3.5297 SMD 2689700 -16.6017 -6.32119 -21.4054 0 0 -39.4568 PRESSURE: 2689700 -11187.4 525.654 642.557 525.654 -11361.7 279.646 645.053 282.627 -12952 GPRESSURE: 2689700 718.619 117.788 482.939 112.742 893.955 140.223 412.331 62.4991 -1050.14 PRESSAVG: 2689700 653.137 95.3036 83.6754 95.3036 516.705 -44.7968 84.5533 -47.1044 -1215.83 GPRESSAVG: 2689700 655.903 82.4435 89.4672 92.3054 510.156 -40.1171 75.1105 -36.7381 -1213.06 ENERGY: 2689700 6357.1556 12414.2751 4960.9690 234.1564 -113639.6635 1304.3442 0.5860 0.0000 35080.0581 -53288.1193 307.3497 -88368.1773 -53111.6046 307.8119 -11833.7347 187.4782 456019.9796 -15.3301 -15.6675 SMD 2689800 -16.8496 -6.57921 -20.9621 0 0 -193.803 PRESSURE: 2689800 -11438.6 373.114 138.219 373.114 -11749.1 -320.349 143.493 -323.679 -13346.3 GPRESSURE: 2689800 947.501 59.2865 59.4339 272.819 722.045 -162.08 311.585 -128.929 -992.594 PRESSAVG: 2689800 654.438 83.347 134.711 83.347 515.241 -132.092 140.277 -132.469 -1205.74 GPRESSAVG: 2689800 649.912 97.4211 125.986 85.0998 524.45 -126.922 146.312 -127.607 -1204.14 ENERGY: 2689800 6432.1138 12206.2745 5009.2461 225.1283 -113459.9109 1182.1878 0.4786 0.0000 35119.4581 -53285.0237 307.6948 -88404.4818 -53101.9583 308.1678 -12178.0196 225.6508 455329.6792 -12.0188 -9.9252 SMD 2689900 -17.5366 -6.71271 -21.1199 0 0 -139.329 PRESSURE: 2689900 -11610.6 262.022 33.9037 262.022 -12071.1 -97.8995 31.0212 -103.091 -13342.6 GPRESSURE: 2689900 873.425 310.488 161.675 175.529 459.981 1.39999 207.789 95.0611 -1140.86 PRESSAVG: 2689900 722.978 181.882 188.318 181.882 578.196 -118.458 190.573 -123.958 -1333.9 GPRESSAVG: 2689900 722.63 182.477 185.865 191.353 570.072 -120.827 200.539 -123.085 -1333.28 ENERGY: 2689900 6362.9990 12286.3959 4996.7380 257.2035 -113136.5995 917.8937 1.6931 0.0000 35101.4487 -53212.2277 307.5371 -88313.6764 -53027.3505 308.3481 -12341.4339 64.1834 454789.6334 -10.9085 -13.5257 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2690000 -17.6483 -6.95379 -21.921 0 -0 138.624 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2690000 -11393.5 -127.243 -13.1523 -127.243 -12238.6 -9.45786 -14.6649 -15.9631 -13358.8 GPRESSURE: 2690000 733.166 -30.0201 90.0011 36.5051 274.152 56.261 -126.664 120.43 -994.164 PRESSAVG: 2690000 658.717 187.71 8.53206 187.71 586.473 -16.7703 2.9635 -23.9226 -1282.24 GPRESSAVG: 2690000 660.677 176.766 16.4922 185.678 587.596 -16.7274 -11.1421 -33.4784 -1284.73 TIMING: 2690000 CPU: 32815.5, 0.0228997/step Wall: 32815.5, 0.0228997/step, 29.0635 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690000 6335.4197 12347.8609 4976.2138 252.9596 -113273.4130 1096.7287 1.8911 0.0000 35076.6949 -53185.6443 307.3202 -88262.3392 -53004.1526 308.6030 -12330.3136 4.3850 455221.4418 -12.3485 -12.1517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2690000 WRITING COORDINATES TO DCD FILE AT STEP 2690000 WRITING COORDINATES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART VELOCITIES SMD 2690100 -17.4023 -6.9707 -21.6542 0 -0 45.5653 PRESSURE: 2690100 -12316.1 320.47 504.267 320.47 -12197.7 -389.302 503.325 -389.376 -13876.8 GPRESSURE: 2690100 62.5822 254.706 287.043 433.395 363.755 -274.244 143.998 -362.558 -1635.98 PRESSAVG: 2690100 706.819 165.427 117.057 165.427 567.993 -151.044 114.972 -154.341 -1223.76 GPRESSAVG: 2690100 703.608 177.978 116.535 155.083 568.75 -153.157 111.1 -152.343 -1220.24 ENERGY: 2690100 6415.0358 12279.3695 4916.6211 245.1393 -113220.8217 889.1179 1.4570 0.0000 35175.5223 -53298.5588 308.1860 -88474.0811 -53117.0069 308.2660 -12796.9019 -403.2151 455381.3564 17.0173 17.3728 SMD 2690200 -16.8207 -6.89653 -21.354 0 0 -59.0555 PRESSURE: 2690200 -12112.8 13.7802 355.18 13.7802 -11940.6 111.843 357.268 107.643 -13578.3 GPRESSURE: 2690200 391.751 8.0096 255.736 140.932 394.693 72.9237 201.825 55.9168 -1443.59 PRESSAVG: 2690200 657.21 128.795 117.286 128.795 571.951 -101.724 119.5 -102.23 -1220.66 GPRESSAVG: 2690200 657.557 120.394 110.116 125.973 565.61 -103.87 125.446 -95.9654 -1218.32 ENERGY: 2690200 6458.6256 12328.7932 4981.2996 247.3127 -113611.7420 1195.4500 3.0636 0.0000 35043.0188 -53354.1784 307.0251 -88397.1972 -53176.4350 307.3879 -12543.9334 -219.0481 454996.9848 2.8326 1.6157 SMD 2690300 -16.409 -6.82642 -21.2273 0 0 -103.409 PRESSURE: 2690300 -11599.5 18.8191 479.326 18.8191 -11673 62.7959 484.451 59.8456 -13575 GPRESSURE: 2690300 592.718 171.799 365.1 210.693 548.579 -85.7838 355.776 -152.128 -1406.02 PRESSAVG: 2690300 642.215 157.825 157.48 157.825 531.755 -109.538 161.673 -115.285 -1245.98 GPRESSAVG: 2690300 651.522 157.747 166.974 155.239 530.313 -109.99 161.813 -118.537 -1252.87 ENERGY: 2690300 6344.9163 12373.4906 4986.4281 244.1479 -113656.9492 1246.9375 1.1769 0.0000 35156.5677 -53303.2841 308.0200 -88459.8519 -53119.4881 308.0735 -12282.5239 -88.2414 454819.0686 -24.0033 -23.6791 SMD 2690400 -16.8125 -6.81797 -21.3597 0 0 -57.7604 PRESSURE: 2690400 -11697.4 239.549 223.264 239.549 -11260.4 -166.907 228.451 -182.46 -13772.3 GPRESSURE: 2690400 617.604 43.8212 467.534 84.4521 893.09 -115.388 273.854 -155.401 -1297.97 PRESSAVG: 2690400 680.029 138.732 216.562 138.732 613.434 -156.952 221.948 -164.206 -1263.86 GPRESSAVG: 2690400 665.826 144.59 203.77 144.976 619.594 -161.668 237.358 -160.248 -1249.24 ENERGY: 2690400 6430.1483 12383.2341 4973.7581 247.3848 -113723.4614 1318.3992 1.8347 0.0000 35176.7328 -53191.9694 308.1967 -88368.7022 -53008.3067 309.3840 -12243.3983 70.9075 454689.8343 9.8677 12.0616 SMD 2690500 -17.3729 -6.6348 -21.1664 0 0 -125.283 PRESSURE: 2690500 -11570.7 247.909 55.3552 247.909 -11814.9 -83.9972 61.2506 -98.221 -13112.3 GPRESSURE: 2690500 760.236 -109.602 305.939 -120.293 538.878 -96.6373 194.214 -190.465 -1118.94 PRESSAVG: 2690500 691.604 126.069 132.99 126.069 587.902 -80.0667 138.982 -94.1161 -1236.02 GPRESSAVG: 2690500 695.947 121.3 131.079 122.705 586.929 -83.0789 131.677 -92.1715 -1247.77 ENERGY: 2690500 6453.1648 12310.8756 4947.5981 245.6587 -113407.5382 1273.1279 1.8626 0.0000 35015.7697 -53159.4808 306.7864 -88175.2504 -52978.6875 308.8049 -12165.9799 60.0571 456574.9115 14.4946 11.7014 SMD 2690600 -17.1269 -6.39831 -21.7199 0 -0 66.6554 PRESSURE: 2690600 -11697.9 285.732 -141.724 285.732 -12236.8 129.076 -138.841 122.221 -13817.1 GPRESSURE: 2690600 499.436 20.608 242.283 -121.911 323.543 222.337 30.0788 81.5303 -1546.18 PRESSAVG: 2690600 692.564 84.105 124.445 84.105 544.163 -62.0732 128.774 -72.0868 -1241.46 GPRESSAVG: 2690600 686.392 78.4742 133.989 89.0969 542.305 -51.4651 124.044 -82.4752 -1241.21 ENERGY: 2690600 6373.0173 12362.9536 5026.1288 262.9134 -113816.8451 1342.3608 0.6507 0.0000 35262.4670 -53186.3536 308.9478 -88448.8206 -52996.1380 309.2894 -12583.9162 -241.0664 455873.2313 -1.5775 -4.1727 SMD 2690700 -17.8636 -5.84636 -21.3344 0 0 -67.6115 PRESSURE: 2690700 -11423.4 332.791 -28.1808 332.791 -10669.4 -50.6071 -19.6208 -62.2625 -12690.3 GPRESSURE: 2690700 1112.59 153.904 3.62996 118.853 1213.96 16.3409 22.9974 -101.725 -354.37 PRESSAVG: 2690700 742.501 38.4095 72.3802 38.4095 507.35 -48.6997 76.0634 -58.9995 -1135.15 GPRESSAVG: 2690700 758.471 45.8324 61.8017 40.3262 500.832 -50.6548 88.6267 -42.873 -1128.08 ENERGY: 2690700 6346.7682 12197.2569 5047.1370 245.1477 -113880.9632 1536.8984 1.0404 0.0000 35342.7220 -53163.9927 309.6509 -88506.7147 -52978.1623 309.3178 -11594.3592 657.3959 454646.3161 38.2331 43.7405 SMD 2690800 -17.9541 -5.35115 -21.4902 0 0 -13.8098 PRESSURE: 2690800 -12033.1 233.296 -445.132 233.296 -11909.5 -217.94 -444.969 -227.247 -13293.7 GPRESSURE: 2690800 398.761 214.776 -375.934 129.17 80.6664 -41.9526 -273.554 -214.25 -1372.39 PRESSAVG: 2690800 508.875 103.268 -28.7065 103.268 535.939 -28.4158 -25.2284 -40.0093 -1109.71 GPRESSAVG: 2690800 492.876 105.408 -12.0987 104.853 541.37 -27.7305 -50.2662 -44.2176 -1115.91 ENERGY: 2690800 6329.1752 12211.4255 4996.9351 249.1414 -113498.7924 1213.2270 0.7725 0.0000 35311.7013 -53186.4146 309.3792 -88498.1159 -52991.5877 309.3453 -12412.1025 -297.6529 455921.8370 -21.6324 -27.2213 SMD 2690900 -18.2246 -5.31628 -21.7378 0 -0 71.8499 PRESSURE: 2690900 -11052.6 260.964 20.8629 260.964 -11848.5 95.2567 24.3475 76.3609 -13204.2 GPRESSURE: 2690900 1053.66 218.898 201.154 205.431 651.614 123.733 -11.4519 70.1179 -1086 PRESSAVG: 2690900 675.63 74.9029 44.3222 74.9029 418.977 16.1889 56.0725 -0.0448717 -990.392 GPRESSAVG: 2690900 670.63 79.8684 37.6575 72.9041 423.647 17.0892 75.6889 -13.7251 -994.23 ENERGY: 2690900 6383.6007 12335.3249 5012.7136 252.4111 -113478.8008 1139.1037 1.2701 0.0000 35108.8554 -53245.5215 307.6020 -88354.3769 -53061.5775 308.0775 -12035.0883 206.4243 454854.5612 34.7386 33.3490 SMD 2691000 -17.9473 -5.10824 -21.3341 0 0 -68.7521 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2691000 -12109.2 -21.4442 16.1319 -21.4442 -12594.7 45.6865 14.2786 30.1061 -13705 GPRESSURE: 2691000 -142.789 8.16294 183.624 91.4457 -428.279 142.746 79.8009 30.8879 -1585.82 PRESSAVG: 2691000 721.737 0.910857 -5.76901 0.910857 333.79 12.7179 -5.10563 -1.58463 -1035.66 GPRESSAVG: 2691000 726.086 4.50625 -7.75972 -2.53581 333.563 11.9781 -3.56782 -4.41551 -1032.67 TIMING: 2691000 CPU: 32838.4, 0.0229295/step Wall: 32838.4, 0.0229294/step, 29.0949 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2691000 6384.8176 12187.6503 5028.1563 266.3354 -113217.7558 917.7719 1.0781 0.0000 35129.3628 -53302.5833 307.7816 -88431.9462 -53112.9445 307.7679 -12802.9702 -718.9643 456165.0160 6.6217 8.9941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2691000 WRITING COORDINATES TO DCD FILE AT STEP 2691000 WRITING COORDINATES TO RESTART FILE AT STEP 2691000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2691000 FINISHED WRITING RESTART VELOCITIES SMD 2691100 -18.0566 -4.87844 -21.5145 0 0 -6.43941 PRESSURE: 2691100 -11160.6 -149.415 -39.7571 -149.415 -11354.8 -105.364 -20.088 -140.115 -12802 GPRESSURE: 2691100 967.458 4.72195 190.883 -3.64258 501.628 -2.00726 -39.6371 -69.096 -902.386 PRESSAVG: 2691100 728.673 26.5654 38.5023 26.5654 456.613 7.29437 39.8421 -14.0711 -1204.68 GPRESSAVG: 2691100 731.479 25.0724 38.3893 28.774 456.095 -0.787108 36.0012 -5.63984 -1204.35 ENERGY: 2691100 6333.5699 12255.9740 5045.7083 261.7030 -113465.5211 1120.0273 1.4340 0.0000 35145.1877 -53301.9169 307.9203 -88447.1046 -53118.2309 308.4972 -11772.4851 188.9001 455599.7020 -6.4642 -5.5917 SMD 2691200 -17.5812 -5.03081 -21.8363 0 -0 105.021 PRESSURE: 2691200 -11513.6 -143.779 159.069 -143.779 -11559.1 6.0137 153.41 -15.6783 -13366.2 GPRESSURE: 2691200 709.23 52.6201 228.322 -23.3152 934.578 11.6949 62.1483 78.2997 -936.77 PRESSAVG: 2691200 636.519 -20.6008 -33.8385 -20.6008 528.462 99.9503 -28.7774 71.1976 -1140.89 GPRESSAVG: 2691200 639.568 -23.3698 -37.9069 -16.1919 531.159 100.643 -25.181 62.4591 -1136.38 ENERGY: 2691200 6400.5512 12300.9752 5064.3840 264.7175 -114153.1059 1612.1027 1.4733 0.0000 35261.1474 -53247.7546 308.9362 -88508.9020 -53065.8672 308.4744 -12146.3124 235.6797 454940.2137 8.0308 11.4479 LDB: ============= START OF LOAD BALANCING ============== 32850.6 LDB: ============== END OF LOAD BALANCING =============== 32850.6 SMD 2691300 -18.0785 -4.95254 -21.7117 0 -0 61.3908 PRESSURE: 2691300 -11391.8 -144.915 -4.03025 -144.915 -11996.8 -6.9672 11.4659 -31.3895 -12844.3 GPRESSURE: 2691300 640.094 -139.287 175.705 -1.05977 618.424 -187.129 110.14 -201.036 -1027.72 PRESSAVG: 2691300 790.485 -57.2972 77.2483 -57.2972 439.258 -80.5307 72.8635 -99.593 -1274.28 GPRESSAVG: 2691300 790.388 -67.4124 77.5566 -55.6963 439.586 -76.1258 64.2159 -91.9306 -1272.73 ENERGY: 2691300 6371.3898 12283.7704 5003.4659 255.1493 -113656.2357 1352.0837 0.8265 0.0000 35099.3495 -53290.2005 307.5187 -88389.5500 -53109.0660 309.2828 -12077.6153 76.9332 455565.8799 -14.8450 -14.2516 LDB: ============= START OF LOAD BALANCING ============== 32852.9 LDB: TIME 32852.9 LOAD: AVG 1.51724 MAX 1.55312 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23462 LDB: TIME 32852.9 LOAD: AVG 1.51724 MAX 1.55312 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23462 LDB: ============== END OF LOAD BALANCING =============== 32852.9 SMD 2691400 -17.9141 -5.44075 -21.5764 0 -0 14.0498 PRESSURE: 2691400 -11181 -132.834 -137.491 -132.834 -11588 207.119 -138.837 191.197 -13292.4 GPRESSURE: 2691400 881.464 -196.718 67.8041 -187.754 982.772 101.455 24.4216 111.566 -946.138 PRESSAVG: 2691400 744.555 -81.4587 55.9372 -81.4587 534.434 10.5326 56.0055 -6.39169 -1312.82 GPRESSAVG: 2691400 745.545 -69.6899 69.2213 -91.0836 532.609 7.67908 52.4902 -1.33407 -1318.79 ENERGY: 2691400 6374.2909 12133.2112 4923.1105 255.9048 -113548.2999 1359.4879 1.1846 0.0000 35279.0036 -53222.1062 309.0927 -88501.1098 -53030.8855 308.4583 -12020.4790 306.0325 455927.7232 -11.2784 -13.5441 SMD 2691500 -18.3203 -5.81979 -21.3281 0 0 -72.5605 PRESSURE: 2691500 -11634.6 80.1533 -197.268 80.1533 -12535 272.103 -201.042 254.85 -14795.8 GPRESSURE: 2691500 535.203 153.434 -240.368 -89.2136 35.6787 171.986 -58.4721 244.914 -2045.48 PRESSAVG: 2691500 795.473 41.715 124.131 41.715 488.214 45.1561 120.608 28.0611 -1254.38 GPRESSAVG: 2691500 796.694 36.214 115.896 47.3964 494.109 48.0739 127.269 28.63 -1250.33 ENERGY: 2691500 6352.3050 12308.3810 4976.5840 257.3698 -113357.5390 1047.0771 3.4310 0.0000 35087.3222 -53325.0689 307.4133 -88412.3910 -53134.1637 308.5577 -12988.4653 -491.5321 457062.1392 9.7684 13.4896 SMD 2691600 -18.3206 -5.69862 -21.3132 0 0 -78.1029 PRESSURE: 2691600 -12049.8 -78.059 -38.5599 -78.059 -11963.7 134.963 -41.6279 114.967 -13721.2 GPRESSURE: 2691600 312.322 -116.805 -42.7169 -191.887 309.445 200.159 -27.046 280.242 -1439.88 PRESSAVG: 2691600 715.006 2.46527 -76.5303 2.46527 596.106 -65.9459 -76.2174 -86.8069 -1377.6 GPRESSAVG: 2691600 702.869 0.716986 -76.4975 0.380388 586.988 -61.9145 -76.3241 -91.2415 -1378.89 ENERGY: 2691600 6344.1755 12054.8662 4993.1960 257.9823 -113526.0502 1244.2935 3.1546 0.0000 35347.4804 -53280.9018 309.6926 -88628.3822 -53090.2435 308.1079 -12578.2673 -272.7033 457216.9453 -22.1623 -29.6772 SMD 2691700 -18.0902 -5.60266 -21.0869 0 0 -157.071 PRESSURE: 2691700 -10895.9 205.218 -206.332 205.218 -11464.5 -432.529 -201.744 -446.293 -12682.4 GPRESSURE: 2691700 1393.84 218.369 -34.4698 80.6263 988.651 -527.952 -158.267 -329.995 -533.525 PRESSAVG: 2691700 722.337 -12.5592 33.7505 -12.5592 492.221 -103.8 32.2386 -122.176 -1244.13 GPRESSAVG: 2691700 729.013 -12.0989 37.8962 -19.4336 484.081 -108.059 31.9612 -125.906 -1251.01 ENERGY: 2691700 6328.4413 12183.4684 4982.4015 259.4442 -113844.4556 1771.4113 1.6633 0.0000 35066.4091 -53251.2165 307.2301 -88317.6256 -53066.4616 308.3789 -11680.9274 616.3217 455824.5266 -9.8579 -12.6405 SMD 2691800 -18.0559 -5.78784 -21.3218 0 0 -75.797 PRESSURE: 2691800 -11437.7 152.922 -301.896 152.922 -12331.8 -100.996 -292.903 -118.375 -13591 GPRESSURE: 2691800 652.354 -24.1945 -116.651 -278.812 154.869 -110.699 -258.086 -54.1647 -1161.83 PRESSAVG: 2691800 751.202 -33.671 125.641 -33.671 400.342 31.096 134.047 15.1605 -1224.52 GPRESSAVG: 2691800 754.642 -24.1818 121.565 -27.0384 414.906 27.0997 134.405 20.1597 -1225.73 ENERGY: 2691800 6405.9676 12148.6619 4976.8727 242.0458 -113710.6252 1384.1879 1.7985 0.0000 35299.3728 -53251.7181 309.2711 -88551.0909 -53063.1468 308.6177 -12453.4986 -118.2014 456974.5937 -24.3248 -18.7257 SMD 2691900 -18.4446 -5.68999 -21.3746 0 0 -57.8109 PRESSURE: 2691900 -11020.9 180.871 -54.6874 180.871 -11905.4 127.363 -48.0744 122.565 -13011.1 GPRESSURE: 2691900 822.591 145.971 -142.267 70.1177 305.508 122.774 -82.4339 159.91 -976.742 PRESSAVG: 2691900 856.419 20.0363 8.10797 20.0363 473.565 -91.0642 20.6255 -100.3 -1252.15 GPRESSAVG: 2691900 855.348 11.3017 20.5929 10.0901 463.979 -88.0333 13.7263 -95.2452 -1249.63 ENERGY: 2691900 6381.0143 12156.1063 5005.8935 269.2505 -113593.5840 1378.7192 0.7856 0.0000 35179.9342 -53221.8805 308.2247 -88401.8147 -53039.5253 308.6049 -11979.1373 50.4523 456531.5687 25.9435 23.2332 SMD 2692000 -18.1072 -5.91735 -21.2879 0 0 -88.259 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2692000 -10805.4 14.2335 215.169 14.2335 -12261.1 -114.875 217.306 -132.822 -13392.3 GPRESSURE: 2692000 1005.91 -8.11551 172.423 148.614 98.3107 -18.4131 197.325 -328.604 -1197.77 PRESSAVG: 2692000 842.179 146.456 53.4343 146.456 350.044 -109.155 59.6244 -121.074 -1177.21 GPRESSAVG: 2692000 836.422 153.431 44.5302 152.945 353.604 -104.845 62.6746 -125.411 -1172.6 TIMING: 2692000 CPU: 32861.4, 0.0229435/step Wall: 32861.4, 0.0229435/step, 29.1063 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2692000 6387.9741 12294.9517 5054.7619 246.7403 -113359.9232 1068.4967 2.2673 0.0000 35155.8625 -53148.8689 308.0138 -88304.7314 -52964.0947 308.9383 -12152.9501 -31.1840 456033.7491 5.0036 5.8088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2692000 WRITING COORDINATES TO DCD FILE AT STEP 2692000 WRITING COORDINATES TO RESTART FILE AT STEP 2692000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2692000 FINISHED WRITING RESTART VELOCITIES SMD 2692100 -18.2806 -5.43691 -21.2296 0 0 -108.87 PRESSURE: 2692100 -11362.5 159.333 68.5014 159.333 -12162.9 -247.118 77.7343 -269.755 -13687.9 GPRESSURE: 2692100 728.096 -45.2577 97.4132 26.3551 197.82 -64.9283 168.539 -96.3708 -1673.78 PRESSAVG: 2692100 765.846 26.7443 71.2688 26.7443 382.55 -207.287 74.9608 -228.944 -1237.21 GPRESSAVG: 2692100 783.49 20.3246 69.7239 25.1152 384.425 -207.958 80.9335 -226.618 -1234.68 ENERGY: 2692100 6322.4682 12212.4147 4957.6987 243.8194 -113189.6165 984.6599 2.5296 0.0000 35219.7373 -53246.2888 308.5734 -88466.0261 -53062.4957 308.4599 -12404.4517 -249.2887 455565.3022 -29.6063 -22.2539 SMD 2692200 -18.0119 -5.11276 -21.5841 0 -0 13.9251 PRESSURE: 2692200 -11006.6 115.872 -49.8384 115.872 -11492.8 -432.614 -42.0713 -446.272 -12562.3 GPRESSURE: 2692200 1069.71 271.966 -190.606 284.177 611.265 -296.576 -213.057 -203.951 -616.466 PRESSAVG: 2692200 857.415 -5.68948 26.0542 -5.68948 387.75 -98.691 54.1325 -127.012 -1247.39 GPRESSAVG: 2692200 847.527 -7.35865 26.1571 -1.62197 392.385 -101.446 53.1145 -120.103 -1249.24 ENERGY: 2692200 6395.0677 12125.7333 5051.6365 254.1693 -113340.9938 1227.7465 1.8912 0.0000 35044.4046 -53240.3447 307.0373 -88284.7493 -53058.6351 308.9918 -11687.2273 354.8368 455136.9600 -0.7414 -3.1091 SMD 2692300 -17.9778 -5.03394 -21.321 0 0 -77.8225 PRESSURE: 2692300 -11523.6 -286.557 -5.5804 -286.557 -12095.9 58.0763 4.07307 46.3743 -13924.2 GPRESSURE: 2692300 580.105 -175.65 -73.4246 -53.3429 254.859 190.891 -12.2265 56.2933 -1557.09 PRESSAVG: 2692300 725.819 -13.8539 71.7021 -13.8539 506.417 -186.839 82.6765 -197.426 -1260.2 GPRESSAVG: 2692300 728.331 -10.8116 75.0402 -12.107 498.705 -199.483 72.288 -197.186 -1258.33 ENERGY: 2692300 6345.9575 12221.1671 5070.9991 231.5829 -113326.7566 1109.5086 2.2821 0.0000 35121.2798 -53223.9794 307.7108 -88345.2592 -53033.8657 308.1685 -12514.5557 -240.7095 455283.4554 -9.3223 -10.4302 SMD 2692400 -18.0346 -4.91636 -21.2365 0 0 -107.524 PRESSURE: 2692400 -11468.1 -57.8049 -60.6052 -57.8049 -11550.8 3.62105 -39.882 -17.1381 -13458.4 GPRESSURE: 2692400 879.072 90.3454 -26.9104 73.8843 871.02 73.161 152.775 10.2228 -1347.73 PRESSAVG: 2692400 774.255 -10.9979 -70.9498 -10.9979 473.433 7.64962 -59.5749 -6.98789 -1202.56 GPRESSAVG: 2692400 776.793 -10.417 -73.9374 -18.7776 485.91 20.6302 -51.4626 -16.9609 -1206.73 ENERGY: 2692400 6301.6761 12178.1327 4982.0629 253.1844 -113391.1720 1152.0258 2.5069 0.0000 35272.3380 -53249.2453 309.0343 -88521.5833 -53064.2033 309.0399 -12159.0915 134.1208 454753.2309 15.0415 18.6574 SMD 2692500 -18.0224 -5.60215 -21.5241 0 0 -7.96953 PRESSURE: 2692500 -11728.4 311.654 181.968 311.654 -11637.8 74.2716 192.283 70.9148 -13648.4 GPRESSURE: 2692500 792.375 300.928 -14.8037 343.982 782.884 -15.2127 259.514 164.962 -1292.45 PRESSAVG: 2692500 662.185 82.5459 124.527 82.5459 533.631 -44.6789 136.855 -56.6354 -1114.98 GPRESSAVG: 2692500 660.399 79.3987 120.726 93.0593 533.491 -50.7356 138.309 -58.8882 -1116.64 ENERGY: 2692500 6367.7726 12312.8742 5038.3389 257.6698 -113482.2555 1144.8898 1.9823 0.0000 35144.0393 -53214.6886 307.9102 -88358.7279 -53033.3881 308.3971 -12338.1841 94.2698 454765.9200 26.9459 25.7488 SMD 2692600 -18.1452 -5.68159 -21.3978 0 0 -52.1685 PRESSURE: 2692600 -12066.3 333.401 -50.001 333.401 -11991.4 -23.6026 -32.1569 -17.2854 -14107.6 GPRESSURE: 2692600 552.403 226.732 -90.0624 193.9 783.799 -106.506 -191.465 85.6297 -1534.48 PRESSAVG: 2692600 618.823 67.9313 115.434 67.9313 630.587 11.2162 129.06 13.8466 -1188.47 GPRESSAVG: 2692600 622.269 62.9195 126.197 48.1477 624.928 15.7552 129.36 9.30292 -1181.3 ENERGY: 2692600 6493.7098 12262.3012 5029.5576 259.1968 -113415.2709 1138.3918 2.7296 0.0000 34993.1420 -53236.2421 306.5881 -88229.3841 -53054.1889 308.7410 -12721.7669 -66.0918 455389.0021 20.3121 21.9672 SMD 2692700 -18.4573 -5.81111 -21.3345 0 0 -74.5275 PRESSURE: 2692700 -11728.7 -148.448 -41.4535 -148.448 -11972.3 -114.824 -32.0304 -113.852 -13230.5 GPRESSURE: 2692700 659.312 -162.699 -105.377 -186.926 601.357 -420.036 4.83167 -308.25 -1090.58 PRESSAVG: 2692700 691.736 -23.5238 5.02865 -23.5238 506.282 -112.145 33.9147 -116.13 -1202.89 GPRESSAVG: 2692700 685.904 -14.415 -2.45144 -3.84183 498.437 -116.296 21.9389 -99.664 -1205.62 ENERGY: 2692700 6437.4048 12277.6345 4981.6611 257.8637 -113286.0274 1126.5815 1.5065 0.0000 34930.7183 -53272.6571 306.0412 -88203.3754 -53095.0960 308.5972 -12310.4776 56.6969 456141.3963 -1.6230 -7.0928 SMD 2692800 -18.3079 -5.81059 -21.585 0 -0 12.1625 PRESSURE: 2692800 -12158.7 -84.9695 -79.8433 -84.9695 -12855.1 -354.453 -75.4973 -362.26 -14168.3 GPRESSURE: 2692800 624.312 -93.3192 21.7952 -189.901 -214.193 -241.122 110.798 -310.967 -1843.2 PRESSAVG: 2692800 760.369 6.29137 15.5003 6.29137 501.51 -23.4619 19.9042 -24.3755 -1230.72 GPRESSAVG: 2692800 758.134 -8.84489 19.9418 2.2842 505.127 -11.6659 26.8437 -35.6266 -1234.41 ENERGY: 2692800 6365.3825 12317.2960 5019.5961 243.4858 -113544.7774 1041.4831 1.4413 0.0000 35295.4986 -53260.5941 309.2372 -88556.0928 -53077.1561 308.9756 -13060.7384 -477.6945 455596.1498 10.3854 9.6180 SMD 2692900 -17.9971 -5.62061 -22.1298 0 -0 201.076 PRESSURE: 2692900 -11903.7 323.869 114.351 323.869 -11811.6 38.349 113.735 30.0768 -13671.7 GPRESSURE: 2692900 890.082 51.5944 6.56174 248.438 632.518 235.253 86.9232 212.343 -1088.52 PRESSAVG: 2692900 698.197 46.3703 -8.57329 46.3703 539.603 -11.8167 13.8977 -31.2224 -1177.55 GPRESSAVG: 2692900 697.404 59.5666 -19.5268 55.7893 535.543 -8.58189 20.1449 -15.5795 -1176.14 ENERGY: 2692900 6446.5072 12225.1257 5033.7110 242.0032 -113859.7357 1292.8070 1.0978 0.0000 35273.2098 -53345.2740 309.0419 -88618.4838 -53159.7284 309.0145 -12462.3144 144.6935 454488.9698 20.0826 18.9343 SMD 2693000 -18.0067 -5.26437 -21.8536 0 -0 104.776 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2693000 -11626.8 247.199 -102.568 247.199 -11731.6 -185.004 -100.894 -205.055 -13488.9 GPRESSURE: 2693000 373.647 90.4095 -24.4314 381.725 554.203 26.6982 -92.8025 46.8322 -1148.81 PRESSAVG: 2693000 674.84 80.9774 124.096 80.9774 514.985 5.25249 125.125 -6.90864 -1237.84 GPRESSAVG: 2693000 663.311 80.5915 137.283 76.1047 512.457 -4.69124 119.617 -10.1055 -1228.95 TIMING: 2693000 CPU: 32884.3, 0.0229024/step Wall: 32884.3, 0.0229024/step, 29.0479 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2693000 6407.0826 12187.9188 4981.5829 241.4820 -113490.8784 1173.3531 2.7185 0.0000 35225.8364 -53270.9041 308.6269 -88496.7405 -53087.5296 309.0336 -12282.3921 -73.6528 454571.0033 -16.0064 -17.7280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2693000 WRITING COORDINATES TO DCD FILE AT STEP 2693000 WRITING COORDINATES TO RESTART FILE AT STEP 2693000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2693000 FINISHED WRITING RESTART VELOCITIES SMD 2693100 -18.0597 -5.39048 -21.5918 0 -0 13.4794 PRESSURE: 2693100 -10964.7 -200.348 63.8857 -200.348 -11932.7 91.4473 69.441 70.9748 -13241.3 GPRESSURE: 2693100 655.346 -275.783 -111.707 -345.301 345.999 92.8889 -43.6269 99.6007 -1139.35 PRESSAVG: 2693100 602.581 98.827 73.962 98.827 555.304 18.2647 84.1734 -5.47296 -1157.13 GPRESSAVG: 2693100 605.699 89.952 69.4332 97.1987 561.878 20.7979 78.836 -7.7519 -1167.28 ENERGY: 2693100 6409.8083 12324.4856 4999.4599 248.6842 -113490.8248 1218.3992 1.1609 0.0000 35026.8281 -53261.9986 306.8833 -88288.8268 -53077.9488 309.2437 -12046.2821 -46.0033 455202.0896 0.2524 0.0980 SMD 2693200 -18.0788 -5.17945 -21.5867 0 -0 11.344 PRESSURE: 2693200 -10805.8 266.844 601.128 266.844 -11823.9 -127.808 601.404 -145.559 -14019.9 GPRESSURE: 2693200 1033.5 231.889 190.658 227.966 246.516 -196.118 235.518 -207.098 -1448.69 PRESSAVG: 2693200 746.156 43.8407 -61.7921 43.8407 501.675 49.2545 -57.3367 30.1818 -1250.59 GPRESSAVG: 2693200 753.659 50.7719 -70.8311 46.3105 494.112 45.4981 -50.4907 19.2646 -1244.53 ENERGY: 2693200 6386.5297 12312.8292 5007.8546 231.3270 -113314.8653 985.6786 0.9431 0.0000 35192.2475 -53197.4556 308.3326 -88389.7031 -53007.9893 308.2160 -12216.5159 -56.2249 454641.6044 -0.9195 1.0812 SMD 2693300 -18.1727 -5.19563 -21.7469 0 -0 66.657 PRESSURE: 2693300 -11650.8 344.578 144.739 344.578 -11378.4 -150.145 154.716 -173.334 -13653.1 GPRESSURE: 2693300 474.988 211.059 -78.446 221.667 724.093 -39.7576 -54.8207 14.7443 -1381.42 PRESSAVG: 2693300 728.681 87.8986 -8.38774 87.8986 568.442 19.7955 -3.5085 -1.31468 -1309.13 GPRESSAVG: 2693300 727.236 87.5842 -6.15011 90.7509 573.219 23.2398 -3.09325 0.669245 -1308.7 ENERGY: 2693300 6480.5522 12170.9614 4980.1942 234.5952 -113305.7678 983.4129 1.0571 0.0000 35332.4546 -53122.5402 309.5610 -88454.9948 -52935.2063 309.3773 -12227.4421 -60.7785 455405.4969 -4.0027 -2.7495 SMD 2693400 -17.9526 -4.81274 -22.1229 0 -0 196.938 PRESSURE: 2693400 -11421.7 24.7738 -158.236 24.7738 -11413.2 147.009 -140.88 120.189 -13361.8 GPRESSURE: 2693400 704.965 80.8171 -188.251 119.756 712.328 225.339 -132.389 139.152 -1268.86 PRESSAVG: 2693400 557.191 39.8337 -40.5347 39.8337 676.625 54.7249 -16.4734 26.2375 -1247.5 GPRESSAVG: 2693400 555.349 44.4704 -29.5213 32.1844 681.873 57.4083 -12.8807 33.8182 -1250.16 ENERGY: 2693400 6424.9410 12135.4018 5019.6717 252.0915 -113519.5410 1394.9360 0.8835 0.0000 35210.6689 -53080.9466 308.4940 -88291.6155 -52893.4654 308.4587 -12065.5754 49.4787 455309.8025 -4.5621 -4.3116 SMD 2693500 -16.9607 -4.64101 -22.1398 0 -0 202.463 PRESSURE: 2693500 -11219.4 -164.644 -138.727 -164.644 -11276.7 94.7389 -138.679 94.0364 -13499 GPRESSURE: 2693500 637.013 -169.836 -68.193 129.737 1011.23 -27.1052 -158.039 -10.396 -1371.62 PRESSAVG: 2693500 569.234 53.3561 -107.794 53.3561 741.478 79.9471 -109.202 71.9669 -1222.36 GPRESSAVG: 2693500 573.291 45.8581 -117.419 61.9431 743.069 72.5909 -109.893 66.3984 -1214.72 ENERGY: 2693500 6452.8595 12184.8465 5033.0346 251.1047 -113358.1288 1112.1026 1.0799 0.0000 35322.5116 -53000.5894 309.4739 -88323.1010 -52809.2800 309.8130 -11998.4004 92.2080 455634.2180 29.4508 33.8814 SMD 2693600 -17.1459 -4.30409 -21.8807 0 -0 112.099 PRESSURE: 2693600 -12030.1 379.033 -387.637 379.033 -12303.3 -144.293 -382.879 -148.782 -13709.1 GPRESSURE: 2693600 336.109 118.632 -178.881 288.498 416.624 -161.39 -214.622 -158.778 -1536.14 PRESSAVG: 2693600 691.665 15.0613 -127.631 15.0613 524.174 -11.3512 -124.028 -13.4811 -1193.7 GPRESSAVG: 2693600 690.319 9.8443 -133.873 13.391 516.983 -12.3425 -126.265 -21.7046 -1198.98 ENERGY: 2693600 6503.3397 12296.1376 4988.8295 259.2183 -113224.0744 1178.8913 1.4677 0.0000 34961.0234 -53035.1669 306.3067 -87996.1903 -52852.0549 308.9040 -12680.8447 -261.1359 456732.9633 7.3795 2.7737 SMD 2693700 -17.8059 -4.58481 -22.0871 0 -0 183.471 PRESSURE: 2693700 -11355.9 281.827 -157.995 281.827 -12128.3 219.407 -132.466 198.658 -13383.4 GPRESSURE: 2693700 693.357 24.2915 -140.163 126.799 347.693 222.722 -175.384 78.2112 -1144.88 PRESSAVG: 2693700 548.556 63.8406 -35.6281 63.8406 561.56 79.9435 -24.9172 70.0969 -1143.21 GPRESSAVG: 2693700 547.795 74.6996 -20.7464 58.2488 560.56 77.3909 -32.0424 84.0602 -1146.33 ENERGY: 2693700 6416.6297 12357.4758 4982.8983 250.4187 -113289.6829 1042.9416 0.2556 0.0000 35271.3545 -52967.7088 309.0257 -88239.0633 -52786.6428 309.6534 -12289.1667 -34.6105 456397.3600 -11.0307 -12.6576 SMD 2693800 -17.6747 -4.59785 -21.6556 0 -0 33.2124 PRESSURE: 2693800 -11777.4 35.1318 167.469 35.1318 -11824.4 439.473 165.758 441.037 -13912.8 GPRESSURE: 2693800 197.756 -52.3136 -47.3308 7.891 241.058 333.032 -62.4733 313.957 -1726.7 PRESSAVG: 2693800 601.386 57.7658 24.389 57.7658 453.356 80.0036 36.7535 70.4385 -1109.16 GPRESSAVG: 2693800 597.695 61.7785 11.3991 55.3481 451.124 79.8182 47.9564 71.9866 -1105.86 ENERGY: 2693800 6411.2406 12222.1996 5048.9378 261.6548 -113133.0872 971.6673 0.4917 0.0000 35298.9373 -52917.9580 309.2673 -88216.8953 -52735.2222 309.2772 -12504.8615 -429.2940 456331.4577 -18.1378 -19.0145 SMD 2693900 -17.1267 -4.23256 -21.83 0 -0 93.4335 PRESSURE: 2693900 -11552.5 205.788 103.375 205.788 -11820 14.7616 102.929 16.2862 -13312.5 GPRESSURE: 2693900 805.046 83.4703 -131.174 42.4641 863.982 -121.562 147.945 -55.0449 -845.143 PRESSAVG: 2693900 645.318 16.5937 48.801 16.5937 440.424 58.7092 48.0015 60.797 -1070.65 GPRESSAVG: 2693900 651.091 12.5595 56.4884 23.6975 447.82 59.8222 40.3199 69.5212 -1071.13 ENERGY: 2693900 6441.4564 12138.6790 5035.7878 272.1226 -113528.5121 1373.3562 1.6946 0.0000 35263.1588 -53002.2567 308.9539 -88265.4155 -52814.3985 309.7933 -12228.3594 274.6280 454567.5191 5.0316 9.2596 SMD 2694000 -16.7417 -4.61497 -21.8794 0 -0 110.278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2694000 -11365 203.199 180.169 203.199 -11494 7.62483 183.03 2.02532 -12922.6 GPRESSURE: 2694000 922.764 78.4173 -62.3098 -50.384 601.243 84.2635 -109.989 18.0726 -681.427 PRESSAVG: 2694000 669.911 10.039 74.3958 10.039 545.724 102.776 74.7181 101.599 -1180.52 GPRESSAVG: 2694000 672.819 0.688308 75.0271 17.4242 543.189 99.0119 82.8983 92.6103 -1185.84 TIMING: 2694000 CPU: 32907.2, 0.0229596/step Wall: 32907.2, 0.0229596/step, 29.1141 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2694000 6418.7835 12212.8159 5051.9667 258.9190 -113488.9970 1277.3189 0.9349 0.0000 35224.5222 -53043.7359 308.6154 -88268.2581 -52856.9403 309.6358 -11927.2140 280.8599 454629.7722 11.7041 10.0547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2694000 WRITING COORDINATES TO DCD FILE AT STEP 2694000 WRITING COORDINATES TO RESTART FILE AT STEP 2694000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2694000 FINISHED WRITING RESTART VELOCITIES SMD 2694100 -16.7199 -4.65631 -21.5411 0 0 -7.60958 PRESSURE: 2694100 -11341.9 196.591 -13.1238 196.591 -11929.2 -158.867 -3.22969 -168.176 -13186.1 GPRESSURE: 2694100 507.888 84.9473 -29.3717 31.1982 489.8 131.982 -15.8831 -30.4553 -1079.39 PRESSAVG: 2694100 600.371 129.349 -110.647 129.349 510.676 68.2441 -104.248 60.6603 -1184.05 GPRESSAVG: 2694100 597.599 140.435 -111.857 110.812 501.022 74.5428 -100.899 57.9211 -1184.63 ENERGY: 2694100 6378.0752 12104.5560 5014.7622 262.4660 -113137.6461 1129.2968 1.4661 0.0000 35117.3933 -53129.6306 307.6768 -88247.0239 -52938.6902 308.9369 -12152.4218 -27.2329 455358.5979 -24.3329 -28.6711 SMD 2694200 -16.73 -4.72853 -21.3984 0 0 -57.5156 PRESSURE: 2694200 -11496.9 169.247 263.983 169.247 -11637.2 56.6921 280.681 54.9166 -13469.2 GPRESSURE: 2694200 676.46 134.891 151.776 157.998 828.317 186.627 190.677 87.8226 -1408.89 PRESSAVG: 2694200 707.658 11.2334 -40.6813 11.2334 450.763 79.9501 -27.4681 73.77 -1141.97 GPRESSAVG: 2694200 713.105 18.7142 -40.8077 9.4948 464.437 85.9392 -34.7502 65.2155 -1141.09 ENERGY: 2694200 6343.4422 12255.3275 5060.1235 257.4869 -113067.4613 1004.0529 2.0136 0.0000 35062.2459 -53082.7688 307.1936 -88145.0147 -52892.6307 308.3967 -12201.1027 31.9624 454971.9343 5.4845 12.1510 SMD 2694300 -16.7798 -4.46879 -21.9663 0 -0 139.404 PRESSURE: 2694300 -11475.2 94.7134 -55.3421 94.7134 -11797.2 -363.842 -49.3562 -367.943 -13127.7 GPRESSURE: 2694300 891.622 -19.2827 -141.688 -141.866 490.498 -251.345 -15.155 -224.839 -1378.83 PRESSAVG: 2694300 746.667 18.5558 13.2369 18.5558 502.863 -6.1664 22.3503 -6.95107 -1223.4 GPRESSAVG: 2694300 738.433 15.608 21.4692 20.6009 495.027 -21.9423 15.4544 1.39662 -1218.52 ENERGY: 2694300 6395.1656 12229.0758 4955.5842 231.4840 -113117.4430 987.1735 1.0026 0.0000 35188.1433 -53129.8138 308.2966 -88317.9571 -52942.6065 308.4935 -12133.3489 1.0983 455276.8694 8.7090 4.9809 SMD 2694400 -17.2051 -4.29946 -21.823 0 -0 89.2718 PRESSURE: 2694400 -12062.7 -13.3117 -97.3126 -13.3117 -12358.3 -165.748 -84.5797 -176.974 -13457.8 GPRESSURE: 2694400 355.701 -107.825 69.3931 0.407354 -67.9981 -79.3221 -22.0426 -85.2898 -1195.14 PRESSAVG: 2694400 683.556 -71.2512 35.7504 -71.2512 453.807 -31.1864 45.1503 -39.298 -1185.31 GPRESSAVG: 2694400 684.671 -72.6129 37.9064 -72.9876 456.624 -22.3461 52.4418 -34.4155 -1192.23 ENERGY: 2694400 6405.8764 12198.4094 5032.2143 279.3828 -113206.3228 1051.9378 1.7695 0.0000 35011.2926 -53225.4400 306.7472 -88236.7326 -53038.0147 307.8991 -12626.2809 -302.4805 456085.5772 -15.9835 -16.9770 SMD 2694500 -17.451 -4.56578 -21.6709 0 -0 36.0863 PRESSURE: 2694500 -11028.8 -204.069 310.952 -204.069 -11161.4 333.817 318.051 318.776 -13213.1 GPRESSURE: 2694500 1389.11 -253.574 186.595 -241.505 1136.61 444.146 271.77 270.037 -774.069 PRESSAVG: 2694500 785.556 -182.376 27.6951 -182.376 530.367 158.24 36.3881 142.98 -1307.29 GPRESSAVG: 2694500 780.751 -183.921 21.3736 -169.406 531.274 152.298 34.4872 136.353 -1302.89 ENERGY: 2694500 6401.7409 12126.2849 4992.1747 230.8812 -113622.5072 1404.5558 0.9491 0.0000 35163.4703 -53302.4502 308.0805 -88465.9206 -53115.7025 307.7748 -11801.0950 583.8837 455802.8812 2.8785 3.0457 SMD 2694600 -17.4821 -4.76448 -21.6884 0 -0 41.8382 PRESSURE: 2694600 -11597.3 -191.393 -72.704 -191.393 -11499.3 471.912 -61.4828 452.054 -13403.8 GPRESSURE: 2694600 737.766 -159.917 -157.857 -158.842 641.301 323.541 41.202 353.062 -1182.85 PRESSAVG: 2694600 725.191 -73.0427 13.8145 -73.0427 573.036 65.2919 24.0615 46.571 -1234.39 GPRESSAVG: 2694600 723.371 -86.2052 12.3524 -71.3261 562.218 74.5847 17.4608 36.7698 -1233.14 ENERGY: 2694600 6378.9697 12216.8276 4976.6465 250.2766 -113876.9855 1490.0905 1.9326 0.0000 35220.8338 -53341.4082 308.5830 -88562.2420 -53157.5395 308.7905 -12166.7769 65.4048 454742.9730 21.2791 17.4845 SMD 2694700 -17.4373 -4.6171 -22.1653 0 -0 207.166 PRESSURE: 2694700 -11192.1 344.101 -165.774 344.101 -11475.1 368.124 -154.54 346.077 -13266.2 GPRESSURE: 2694700 813.734 53.1 51.8406 -169.269 478.205 194.128 17.4467 397.702 -1146.29 PRESSAVG: 2694700 679.778 -73.5273 -66.6925 -73.5273 670.064 159.191 -54.0783 138.488 -1306.11 GPRESSAVG: 2694700 672.594 -64.1659 -63.3381 -87.8806 674.37 152.722 -43.5949 147.116 -1307.49 ENERGY: 2694700 6405.2074 12270.3841 5003.9772 277.7302 -113468.3146 1207.2265 3.3473 0.0000 34893.3400 -53407.1021 305.7137 -88300.4420 -53222.0386 308.3482 -11977.7879 48.5482 455616.4320 14.5782 13.1588 SMD 2694800 -17.1106 -4.30848 -21.6559 0 -0 29.8557 PRESSURE: 2694800 -11105.3 47.846 56.6499 47.846 -11862.5 137.059 69.5847 121.144 -12426.6 GPRESSURE: 2694800 835.832 37.2038 126.58 -29.8993 357.604 78.179 133.301 46.1792 -661.449 PRESSAVG: 2694800 581.073 -105.974 -19.1592 -105.974 633.449 42.9867 -5.34478 22.5308 -1307.25 GPRESSAVG: 2694800 589.264 -108.97 -20.1021 -98.9024 641.985 45.5853 -7.73677 20.836 -1309.18 ENERGY: 2694800 6333.7937 12219.8114 4988.9546 245.0790 -113817.5297 1357.4095 2.6313 0.0000 35233.8857 -53435.9645 308.6974 -88669.8502 -53249.7027 307.6539 -11798.1440 177.3294 454591.2853 -30.9105 -25.9769 SMD 2694900 -16.8963 -3.75558 -22.0381 0 -0 162.276 PRESSURE: 2694900 -11382.5 71.9558 -250.09 71.9558 -11710.8 245.191 -228.17 220.792 -13085.4 GPRESSURE: 2694900 506.289 -114.829 -209.509 -83.1428 415.862 147.398 -31.3289 77.144 -1013.12 PRESSAVG: 2694900 662.582 -24.4268 38.0636 -24.4268 604.177 64.3699 64.9032 34.8278 -1216.09 GPRESSAVG: 2694900 671.46 -21.1906 35.5371 -12.3893 608.558 63.3619 52.3425 37.6937 -1219.44 ENERGY: 2694900 6330.3678 12046.8363 5035.7712 263.7539 -113595.2276 1274.1048 2.2411 0.0000 35162.7914 -53479.3611 308.0745 -88642.1525 -53291.0882 307.6904 -12059.5850 -30.3215 455005.9275 16.8886 20.1929 SMD 2695000 -16.6122 -3.80034 -22.1825 0 -0 212.1 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2695000 -12300.5 123.302 -140.217 123.302 -11698 -160.45 -125.999 -164.744 -13691.1 GPRESSURE: 2695000 8.77807 92.9719 -191.097 7.66519 304.905 -148.901 33.0968 -71.407 -1496.94 PRESSAVG: 2695000 596.673 -41.446 -95.7497 -41.446 472.699 6.34308 -83.6933 -7.44345 -1210.63 GPRESSAVG: 2695000 593.733 -42.6264 -99.5903 -54.6618 472.415 6.05907 -75.4867 -5.53009 -1206.6 TIMING: 2695000 CPU: 32930.2, 0.0229439/step Wall: 32930.2, 0.0229439/step, 29.0878 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2695000 6395.4416 12239.0941 4946.3914 248.8143 -113447.4761 1012.0546 2.2171 0.0000 35207.1188 -53396.3442 308.4629 -88603.4630 -53211.5335 308.2766 -12563.1963 -394.4197 455441.4678 -47.0861 -46.8159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2695000 WRITING COORDINATES TO DCD FILE AT STEP 2695000 WRITING COORDINATES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART VELOCITIES SMD 2695100 -16.764 -3.79529 -21.9518 0 -0 131.61 PRESSURE: 2695100 -11676.3 -323.146 -174.79 -323.146 -11379.7 -160.887 -148.519 -166.531 -13901.8 GPRESSURE: 2695100 595.833 -296.543 -241.77 -82.2279 718.946 -210.195 -62.1259 -102.872 -1548.73 PRESSAVG: 2695100 663.127 23.7364 -97.7265 23.7364 596.559 -34.7413 -76.7241 -39.7595 -1274.52 GPRESSAVG: 2695100 664.878 24.7863 -95.8305 23.8236 598.575 -30.3273 -78.6026 -44.1054 -1272.09 ENERGY: 2695100 6282.6443 12180.8515 4972.5986 242.3219 -113189.1989 1069.9688 4.1990 0.0000 35029.1893 -53407.4255 306.9040 -88436.6147 -53220.8917 307.5189 -12319.2491 -77.9841 456228.9227 -4.9462 -2.8806 SMD 2695200 -16.4419 -4.49774 -22.1736 0 -0 208.307 PRESSURE: 2695200 -11694.6 87.2189 -152.129 87.2189 -11932.9 -211.609 -135.335 -207.321 -13526 GPRESSURE: 2695200 847.106 82.8541 -149.032 -119.178 761.166 -405.054 -159.069 -240.984 -1132.43 PRESSAVG: 2695200 653.459 21.7319 -40.7813 21.7319 637.083 -158.87 -18.257 -156.933 -1224.88 GPRESSAVG: 2695200 653.939 16.412 -36.8495 23.6692 626.846 -165.731 -7.61669 -145.933 -1227.07 ENERGY: 2695200 6349.4342 12219.5798 5027.5585 232.5990 -113524.9460 1238.7851 3.3654 0.0000 35010.3913 -53443.2326 306.7393 -88453.6239 -53262.6136 307.6952 -12384.5016 158.6150 455210.5553 21.8886 17.9058 LDB: ============= START OF LOAD BALANCING ============== 32942.4 LDB: ============== END OF LOAD BALANCING =============== 32942.4 SMD 2695300 -16.7182 -4.64566 -22.0642 0 -0 169.941 PRESSURE: 2695300 -11911.2 -75.0147 -207.743 -75.0147 -12007.3 -167.942 -192.403 -163.953 -13734.1 GPRESSURE: 2695300 288.636 -159.213 -289.98 -290.128 403.641 -77.882 -181.578 -72.9035 -1695.08 PRESSAVG: 2695300 682.595 24.6573 -68.7121 24.6573 571.19 -16.4592 -53.1634 -13.4848 -1254.6 GPRESSAVG: 2695300 683.469 16.4737 -65.5329 21.8152 564.911 -10.5248 -67.6215 -23.2808 -1262.72 ENERGY: 2695300 6394.5389 12263.4130 4976.1558 259.5574 -113715.2590 1345.9384 4.1064 0.0000 35006.8155 -53464.7336 306.7079 -88471.5491 -53285.7470 307.5780 -12550.8548 -334.2670 455507.4937 -0.2709 -4.7788 LDB: ============= START OF LOAD BALANCING ============== 32944.7 LDB: TIME 32944.7 LOAD: AVG 1.51263 MAX 1.53459 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23011 LDB: TIME 32944.7 LOAD: AVG 1.51263 MAX 1.53459 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23011 LDB: ============== END OF LOAD BALANCING =============== 32944.7 SMD 2695400 -16.7067 -4.67673 -22.1777 0 -0 209.037 PRESSURE: 2695400 -11681.6 44.3608 -168.022 44.3608 -11287.7 -327.932 -156.799 -324.698 -13061.9 GPRESSURE: 2695400 589.543 -51.9112 -255.782 -9.79233 795.526 -10.4867 -217.364 -80.9827 -1112.17 PRESSAVG: 2695400 618.105 -120.745 -159.716 -120.745 673.598 -102.411 -149.977 -97.4348 -1249.2 GPRESSAVG: 2695400 613.182 -111.347 -164.013 -123 673.276 -93.4869 -148.533 -100.451 -1244.47 ENERGY: 2695400 6340.3216 12152.2093 5058.8659 261.8757 -113576.0490 1291.9677 3.0867 0.0000 35079.2132 -53388.5088 307.3422 -88467.7221 -53211.6461 307.7781 -12010.3927 90.9671 455001.1121 14.1676 13.9975 SMD 2695500 -17.0971 -4.43976 -22.117 0 -0 187.586 PRESSURE: 2695500 -11525.6 -183.723 -282.628 -183.723 -11316.9 -492.145 -266.378 -492.078 -13354.2 GPRESSURE: 2695500 836.673 -166.147 -260.127 -227.69 835.184 -299.593 -209.874 -247.756 -920.482 PRESSAVG: 2695500 647.191 -56.2466 -99.6257 -56.2466 681.625 8.43834 -82.4667 9.75357 -1380.4 GPRESSAVG: 2695500 651.117 -56.4334 -104.303 -55.2945 687.887 -5.69775 -73.1214 19.2667 -1379.9 ENERGY: 2695500 6321.6453 12247.0361 5040.9619 273.1570 -114031.7372 1601.0311 2.8449 0.0000 35249.8004 -53295.2606 308.8368 -88545.0610 -53110.5490 308.9328 -12065.5472 250.4583 453935.9356 -17.1930 -13.6329 SMD 2695600 -17.3956 -4.22403 -22.1265 0 -0 190.556 PRESSURE: 2695600 -11526.4 378.186 -169.794 378.186 -10788 -524.762 -146.463 -540.743 -13603.4 GPRESSURE: 2695600 760.894 183.847 -124.537 119.488 1175.31 -204.241 -73.9685 -158.005 -1276.64 PRESSAVG: 2695600 480.084 58.2795 -150.706 58.2795 718.562 -48.6083 -118.085 -66.8323 -1243.7 GPRESSAVG: 2695600 484.425 46.7347 -148.62 61.0033 715.842 -39.3264 -122.583 -77.9603 -1245.05 ENERGY: 2695600 6418.6503 12188.4261 5006.5251 243.2785 -113456.7553 1235.0179 2.5898 0.0000 35081.4184 -53280.8492 307.3616 -88362.2675 -53106.8295 308.7881 -11972.5969 219.8560 455833.0787 -15.0196 -14.9263 SMD 2695700 -17.1455 -4.01714 -22.0969 0 -0 179.916 PRESSURE: 2695700 -11070.7 111.641 -329.662 111.641 -10815.9 -420.312 -319.026 -419.464 -13834 GPRESSURE: 2695700 871.202 -90.9573 -93.7032 79.968 1116.14 -317.632 -125.807 -303.213 -1582.63 PRESSAVG: 2695700 637.525 64.2359 -78.2468 64.2359 815.27 -62.8273 -56.4864 -72.8487 -1415.02 GPRESSAVG: 2695700 630.038 82.5094 -77.4293 55.0666 815.163 -73.6044 -59.7635 -69.9823 -1411.1 ENERGY: 2695700 6252.6618 12191.3326 5053.1424 274.0139 -113294.5035 1203.7952 1.5636 0.0000 35037.9384 -53280.0555 306.9806 -88317.9940 -53096.6686 308.0451 -11906.8581 134.9043 455901.3404 12.5930 11.3668 SMD 2695800 -16.752 -4.1202 -21.4653 0 0 -39.8518 PRESSURE: 2695800 -11943.9 204.381 -352.183 204.381 -11392.2 165.99 -340.946 158.099 -14000.4 GPRESSURE: 2695800 444.222 255.005 -120.662 89.1677 886.62 173.227 -181.133 74.0967 -1558.56 PRESSAVG: 2695800 640.756 38.0135 -87.4905 38.0135 798.024 -87.7565 -79.0795 -91.2928 -1450.21 GPRESSAVG: 2695800 640.106 40.0842 -86.851 41.4149 808.305 -88.585 -77.4099 -90.389 -1447.46 ENERGY: 2695800 6391.4936 12208.7186 4976.0157 240.8298 -113699.8701 1355.8379 1.4762 0.0000 35270.3912 -53255.1072 309.0172 -88525.4983 -53069.7688 308.9745 -12445.5204 -75.9060 455513.7667 -3.8114 0.3174 SMD 2695900 -16.7621 -4.47111 -21.4601 0 0 -42.0056 PRESSURE: 2695900 -11545.2 171.035 51.9376 171.035 -12140 -0.259768 58.5309 -7.15082 -13704.1 GPRESSURE: 2695900 731.305 89.3983 15.443 4.30294 254.509 -108.937 68.2014 -112.737 -1254.77 PRESSAVG: 2695900 567.067 68.7499 -44.7245 68.7499 658.137 10.7575 -37.4754 5.84318 -1247.5 GPRESSAVG: 2695900 566.861 58.7828 -44.9737 71.3895 651.138 9.98516 -37.8885 1.74234 -1253.05 ENERGY: 2695900 6367.8427 12222.1821 4977.9400 228.1473 -113257.9620 951.5033 1.6319 0.0000 35310.2546 -53198.4602 309.3665 -88508.7148 -53013.4376 308.9557 -12463.1227 -89.6505 456352.6851 -7.4317 -11.6851 SMD 2696000 -16.9843 -4.60502 -21.5073 0 0 -25.9386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2696000 -12286.6 214.509 -2.14599 214.509 -11764.3 74.3572 13.8913 71.4317 -13796.1 GPRESSURE: 2696000 -9.31282 107.494 -109.51 68.9177 200.654 -154.702 115.748 -174.456 -1706.52 PRESSAVG: 2696000 532.741 55.3859 -142.66 55.3859 635.013 -112.855 -131.455 -116.029 -1193.57 GPRESSAVG: 2696000 532.205 50.324 -147.291 53.9951 641.761 -107.539 -135.184 -114.918 -1199.23 TIMING: 2696000 CPU: 32953, 0.0228672/step Wall: 32953, 0.0228672/step, 28.9841 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2696000 6294.9902 12319.1224 5045.8961 261.0653 -113508.6882 1227.1257 3.4949 0.0000 35231.3991 -53125.5944 308.6756 -88356.9935 -52934.0901 308.8148 -12615.6851 -505.0606 456747.4690 -8.6061 -8.4205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2696000 WRITING COORDINATES TO DCD FILE AT STEP 2696000 WRITING COORDINATES TO RESTART FILE AT STEP 2696000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2696000 FINISHED WRITING RESTART VELOCITIES SMD 2696100 -17.2452 -4.48874 -21.4015 0 0 -63.0446 PRESSURE: 2696100 -11406.7 -285.958 -12.6852 -285.958 -11223.6 106.342 3.3829 93.7137 -12482.9 GPRESSURE: 2696100 684.645 -22.1687 160.347 -210.725 911.188 170.821 25.51 -29.435 -530.318 PRESSAVG: 2696100 517.275 68.0119 -19.0674 68.0119 605.129 -22.6934 -2.22099 -33.6639 -1200.54 GPRESSAVG: 2696100 521.472 78.5116 -13.8713 78.018 601.279 -17.2142 2.44746 -28.2996 -1200.76 ENERGY: 2696100 6348.5850 12305.2820 5002.4206 257.2743 -113290.1708 1321.6098 2.2653 0.0000 35017.7812 -53034.9527 306.8040 -88052.7338 -52851.7471 308.7136 -11704.4046 355.1718 455739.1084 -26.0470 -26.0013 SMD 2696200 -17.0704 -5.09358 -21.3961 0 0 -65.2653 PRESSURE: 2696200 -12002.9 -97.1669 146.963 -97.1669 -11433.2 -15.0507 163.699 -9.66479 -13093.8 GPRESSURE: 2696200 214.469 52.6769 56.1956 61.4439 575.691 -225.95 117.781 -80.0558 -1070.16 PRESSAVG: 2696200 547.064 -39.8174 -37.7088 -39.8174 592.376 -124.831 -23.1288 -127.944 -1172.56 GPRESSAVG: 2696200 547.559 -45.9492 -34.2766 -43.6951 596.201 -139.505 -25.5916 -131.361 -1168.53 ENERGY: 2696200 6357.1609 12377.0750 5020.5121 247.2923 -113238.8333 1111.4195 1.3972 0.0000 35188.1085 -52935.8678 308.2963 -88123.9764 -52752.0214 308.4565 -12176.6505 -93.3340 456604.4024 -11.0399 -8.2573 SMD 2696300 -17.4313 -5.19263 -21.1717 0 0 -143.579 PRESSURE: 2696300 -11727.3 -192.047 252.741 -192.047 -11056.5 -64.9239 266.982 -55.0229 -12193.6 GPRESSURE: 2696300 839.977 -38.6813 123.209 -47.8397 1204.06 -36.7666 33.0225 8.62846 -292.387 PRESSAVG: 2696300 620.554 39.6134 104.28 39.6134 424.473 -16.4628 121.393 -6.40121 -1080.95 GPRESSAVG: 2696300 613.975 40.8689 97.4543 27.9585 422.524 -6.5392 121.482 5.01665 -1076.89 ENERGY: 2696300 6321.6068 12298.3002 5013.3937 258.0194 -113457.9909 1367.2642 1.9268 0.0000 35330.4877 -52866.9921 309.5438 -88197.4798 -52677.3399 310.3386 -11659.1289 583.8831 455582.0250 -11.9743 -13.4643 SMD 2696400 -17.4106 -4.8953 -21.7113 0 -0 43.5258 PRESSURE: 2696400 -12094.6 71.4443 59.6359 71.4443 -11914 226.674 73.6509 225.687 -13486.1 GPRESSURE: 2696400 458.468 140.069 -124.535 14.041 401.756 149.141 59.2985 110.515 -1481.69 PRESSAVG: 2696400 578.336 34.5935 -2.9025 34.5935 542.158 -100.382 12.67 -95.8254 -1089.85 GPRESSAVG: 2696400 578.902 30.7432 -2.30525 36.5697 536.021 -96.4457 18.642 -102.785 -1088.65 ENERGY: 2696400 6426.6981 12140.9877 5018.5142 240.2482 -113151.2624 1167.2550 1.9072 0.0000 35177.3799 -52978.2722 308.2023 -88155.6521 -52792.9433 309.5094 -12498.2113 -207.1545 456848.4235 10.2135 8.7570 SMD 2696500 -17.1457 -4.41865 -21.7601 0 -0 60.1205 PRESSURE: 2696500 -11567.4 394.697 450.274 394.697 -11259.1 -201.531 464.769 -207.467 -13038.6 GPRESSURE: 2696500 779.657 221.822 240.944 307.524 752.983 -151.962 293.682 -112.769 -1175.53 PRESSAVG: 2696500 598.247 106.432 5.14027 106.432 454.983 -3.09725 21.6411 -6.49544 -1194.45 GPRESSAVG: 2696500 596.679 112.694 -4.19348 104.196 458.056 -10.8174 11.7308 -5.08266 -1193.49 ENERGY: 2696500 6407.7601 12254.5584 5029.8159 238.3026 -113315.1546 1331.0000 2.1520 0.0000 35132.4983 -52919.0672 307.8091 -88051.5655 -52735.5943 308.7546 -11955.0156 119.0368 457070.5403 -47.0718 -46.2522 SMD 2696600 -16.9626 -4.24415 -21.7674 0 -0 62.3231 PRESSURE: 2696600 -11899.8 -125.692 302.226 -125.692 -10724 -9.89886 315.61 -22.0608 -12429.9 GPRESSURE: 2696600 635.987 14.7769 246.354 -46.7648 1134.38 60.0251 239.606 -40.897 -402.424 PRESSAVG: 2696600 660.712 118.33 58.9573 118.33 528.649 63.3401 71.7473 52.5987 -1170.59 GPRESSAVG: 2696600 664.401 122.766 76.2818 127.597 529.77 65.9866 76.6515 52.0233 -1171.61 ENERGY: 2696600 6350.1561 12267.5730 5012.5879 244.8850 -113698.6250 1615.0915 2.0537 0.0000 35254.3505 -52951.9274 308.8767 -88206.2779 -52770.8089 308.8668 -11684.5422 455.9792 455660.2605 6.2571 7.5201 SMD 2696700 -16.8038 -4.05475 -21.6634 0 -0 25.8464 PRESSURE: 2696700 -11628.2 -202.411 -58.6537 -202.411 -12151.6 -215.768 -53.0382 -222.375 -13507 GPRESSURE: 2696700 754.298 -232.972 216.175 -150.376 -44.6386 43.2029 -29.4206 -123.802 -1349.48 PRESSAVG: 2696700 581.149 75.2108 39.3034 75.2108 537.431 -35.3688 47.4265 -45.3353 -1183.49 GPRESSAVG: 2696700 586.131 77.1444 25.2641 67.3706 540.351 -31.5475 62.2018 -53.9513 -1188.62 ENERGY: 2696700 6489.3956 12268.2526 5069.2551 252.0392 -113329.7478 1202.0077 0.9806 0.0000 35219.2493 -52828.5675 308.5692 -88047.8169 -52652.4574 309.7183 -12428.9519 -213.2734 456826.4671 -21.6374 -20.7112 SMD 2696800 -16.9073 -3.74173 -21.788 0 -0 68.779 PRESSURE: 2696800 -11792.6 373.236 152.814 373.236 -12390.6 -312.777 157.406 -309.9 -13596 GPRESSURE: 2696800 292.39 332.883 163.57 255.428 55.5495 -172.126 211.257 -141.864 -1663.19 PRESSAVG: 2696800 709.189 88.5435 222.96 88.5435 518.817 23.2489 237.475 11.7001 -1213.07 GPRESSAVG: 2696800 709.101 81.738 237.34 90.4322 519.157 15.0611 217.787 23.4249 -1218.17 ENERGY: 2696800 6480.2516 12378.4224 5038.8909 262.1076 -113223.2353 1014.4623 0.5868 0.0000 35180.7677 -52867.7461 308.2320 -88048.5138 -52691.3036 309.5432 -12593.0406 -438.4168 458011.9361 4.9778 3.3636 SMD 2696900 -15.9734 -3.87845 -22.126 0 -0 185.854 PRESSURE: 2696900 -11634.3 320.729 9.80663 320.729 -11969.2 -18.026 11.7195 -17.69 -13368.3 GPRESSURE: 2696900 629.109 235.437 -50.1771 193.42 653.395 -6.54881 -116.427 72.9098 -1385.52 PRESSAVG: 2696900 729.672 153.978 68.9365 153.978 448.513 51.6003 71.2976 51.7848 -1212.71 GPRESSAVG: 2696900 727.982 154.371 65.7633 162.383 445.241 59.8023 76.6209 34.639 -1205.2 ENERGY: 2696900 6368.9939 12281.0736 5071.0445 241.0015 -113400.4196 1257.9638 0.8848 0.0000 35173.6353 -53005.8223 308.1695 -88179.4577 -52822.7602 309.3150 -12323.9452 -34.3394 456303.8398 -11.5086 -10.6605 SMD 2697000 -16.0074 -3.87389 -22.0181 0 -0 148.012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2697000 -11429 159.946 -129.134 159.946 -12031 207.869 -123.935 201.246 -13150.1 GPRESSURE: 2697000 732.415 22.0314 -56.6249 7.22074 472.907 303.85 -2.48751 142.478 -1136.73 PRESSAVG: 2697000 715.78 111.527 -14.4363 111.527 616.16 -59.8271 -11.5244 -62.2444 -1225.1 GPRESSAVG: 2697000 718.798 111.912 -20.5424 112.998 615.378 -57.239 -14.8962 -43.4302 -1221.2 TIMING: 2697000 CPU: 32975.9, 0.0228852/step Wall: 32975.9, 0.0228852/step, 29.0007 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2697000 6279.6389 12252.1918 5026.0541 257.6389 -113327.8688 1173.1954 0.8101 0.0000 35261.8650 -53076.4745 308.9425 -88338.3396 -52886.8570 309.1986 -12203.3509 22.8642 455583.4292 35.6133 37.6569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2697000 WRITING COORDINATES TO DCD FILE AT STEP 2697000 WRITING COORDINATES TO RESTART FILE AT STEP 2697000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2697000 FINISHED WRITING RESTART VELOCITIES SMD 2697100 -16.1381 -4.17758 -22.3822 0 -0 274.176 PRESSURE: 2697100 -10595.2 254.275 16.0437 254.275 -11514.2 281.165 17.5621 280.352 -13162.7 GPRESSURE: 2697100 1089.63 -44.5444 169.38 135.764 726.188 300.901 11.079 35.6162 -1006.33 PRESSAVG: 2697100 696.267 67.4757 69.1994 67.4757 495.776 5.11448 71.3066 1.031 -1246.62 GPRESSAVG: 2697100 690.977 64.0357 75.5693 59.6342 496.478 7.67537 79.0376 -13.0835 -1253.67 ENERGY: 2697100 6373.0582 12275.6714 5069.5546 238.1565 -113420.8139 1195.4948 1.5508 0.0000 35209.1728 -53058.1548 308.4809 -88267.3275 -52873.7570 308.6001 -11757.3969 269.8300 455046.2111 -18.1909 -22.0727 SMD 2697200 -16.6835 -3.68387 -22.3162 0 -0 250.887 PRESSURE: 2697200 -11679.5 105.657 108.959 105.657 -11975.6 28.4544 113.948 31.6827 -13967.4 GPRESSURE: 2697200 209.871 31.1974 116.072 278.107 214.015 57.0926 230.889 107.019 -1533.67 PRESSAVG: 2697200 692.004 -2.83057 -26.0323 -2.83057 489.475 -94.7377 -24.3477 -96.4403 -1254.91 GPRESSAVG: 2697200 689.351 1.54153 -17.795 4.36505 479.111 -102.665 -29.6016 -94.5406 -1248.14 ENERGY: 2697200 6385.4507 12171.9744 5034.7281 242.4455 -113453.2401 1233.3953 2.3567 0.0000 35312.1544 -53070.7349 309.3831 -88382.8893 -52884.8574 308.1809 -12540.7899 -369.9288 455538.8955 -24.4786 -26.5595 SMD 2697300 -16.8917 -3.66423 -22.1309 0 -0 186.158 PRESSURE: 2697300 -11223.7 178.034 35.1618 178.034 -11981.5 -14.0907 39.6522 -11.569 -13780.2 GPRESSURE: 2697300 748.252 68.8615 -121.724 67.3305 313.532 -71.2469 -93.248 74.8268 -1595.09 PRESSAVG: 2697300 870.664 118.495 53.2704 118.495 548.607 -14.0834 58.9567 -9.73614 -1332.37 GPRESSAVG: 2697300 875.284 121.437 49.3986 113.064 567.705 -22.8433 55.2746 6.91068 -1330.83 ENERGY: 2697300 6383.1272 12235.3504 5065.8830 238.7811 -113196.4752 924.2476 2.5623 0.0000 35317.0478 -53029.4758 309.4260 -88346.5236 -52840.8551 309.0672 -12328.4615 -177.7688 455912.7782 28.9669 37.3864 SMD 2697400 -17.1989 -3.86149 -21.7885 0 -0 66.8602 PRESSURE: 2697400 -11618.5 231.771 -1.87859 231.771 -12183.3 212.566 17.8515 198.19 -13106.9 GPRESSURE: 2697400 719.861 90.001 -14.9683 85.8948 -14.4935 237.608 105.198 105.865 -1275.93 PRESSAVG: 2697400 722.993 85.6553 7.21976 85.6553 590.433 -35.1107 17.717 -39.19 -1288.46 GPRESSAVG: 2697400 730.214 83.4641 8.3098 81.942 582.604 -20.5193 18.9765 -49.8845 -1293.05 ENERGY: 2697400 6336.4530 12242.5518 5054.5715 236.6410 -113217.3328 1136.4100 1.3989 0.0000 35135.1879 -53074.1187 307.8327 -88209.3066 -52890.8330 308.9886 -12302.9357 -190.1877 455743.7692 8.3209 6.5879 SMD 2697500 -16.7803 -3.74004 -21.5006 0 0 -33.4795 PRESSURE: 2697500 -11154 442.711 118.834 442.711 -11699.3 -332.307 131.186 -346.532 -13443.2 GPRESSURE: 2697500 1328.38 241.2 163.382 345.654 788.676 -8.28184 139.532 -268.226 -923.952 PRESSAVG: 2697500 721.24 181.747 86.5585 181.747 619.824 -73.6018 97.2366 -86.6962 -1423.18 GPRESSAVG: 2697500 716.087 172.291 82.3417 186.798 621.676 -68.6757 102.536 -93.6199 -1414.47 ENERGY: 2697500 6473.0558 12287.8540 4992.9378 239.7087 -113701.8471 1505.5789 2.2052 0.0000 35163.1080 -53037.3988 308.0773 -88200.5068 -52853.5739 308.7697 -12098.8304 397.7012 455364.9886 -27.3730 -25.5691 SMD 2697600 -16.6189 -3.59383 -21.4848 0 0 -39.3165 PRESSURE: 2697600 -10991.8 64.5299 -16.4111 64.5299 -11639.3 -382.43 -1.84615 -399.141 -12805.6 GPRESSURE: 2697600 1137.3 174.907 -98.8085 -57.3049 824.668 -177.864 87.0544 -197.991 -652.652 PRESSAVG: 2697600 902.69 72.9206 72.7555 72.9206 498.147 -84.3667 85.3536 -95.9001 -1303.51 GPRESSAVG: 2697600 899.644 81.6685 76.0813 72.3119 504.059 -97.7976 89.2631 -82.177 -1306.73 ENERGY: 2697600 6398.4127 12231.6413 5030.3514 247.6025 -113198.6216 1117.8914 2.3230 0.0000 35068.9826 -53101.4167 307.2526 -88170.3994 -52919.2370 308.5570 -11812.2381 436.4386 456109.2118 32.4436 32.3253 SMD 2697700 -16.3041 -3.90302 -21.7025 0 -0 35.9464 PRESSURE: 2697700 -12034.6 100.564 -193.65 100.564 -12210.5 -135.126 -184.888 -147.386 -14062.3 GPRESSURE: 2697700 170.702 -41.7525 -165.668 -175.323 8.35726 -64.9126 51.2188 -25.885 -1961.04 PRESSAVG: 2697700 769.498 113.295 -92.1022 113.295 503.486 -55.9856 -82.2075 -69.5913 -1290.41 GPRESSAVG: 2697700 765.063 117.425 -92.28 116.102 492.837 -53.3092 -78.5754 -70.3324 -1290.77 ENERGY: 2697700 6435.2648 12352.9944 5066.1344 245.9033 -113342.0259 1004.0878 1.3126 0.0000 35145.7383 -53090.5904 307.9251 -88236.3287 -52903.8050 308.8426 -12769.1257 -593.9931 456690.2022 -5.8099 -10.9581 SMD 2697800 -16.0558 -3.63348 -21.8613 0 -0 90.7645 PRESSURE: 2697800 -11141.5 -100.454 32.1877 -100.454 -11957.7 -507.299 34.8141 -517.106 -13432.9 GPRESSURE: 2697800 1042.1 -186.178 161.724 4.18984 334.138 -273.021 74.6941 -215.519 -1153.78 PRESSAVG: 2697800 755.969 44.3352 51.7185 44.3352 548.789 -184.54 56.8456 -194.623 -1348.75 GPRESSAVG: 2697800 762.189 38.8906 56.9353 49.9411 549.665 -188.768 41.8167 -199.168 -1361.58 ENERGY: 2697800 6418.7579 12276.2297 5026.7107 252.6577 -113299.5448 1153.6765 0.7382 0.0000 35131.2427 -53039.5313 307.7981 -88170.7740 -52862.7560 308.6349 -12177.3515 74.1527 456897.2733 -14.6648 -16.5757 SMD 2697900 -16.2259 -3.57916 -21.7636 0 -0 56.4893 PRESSURE: 2697900 -11005.5 164.902 -236.287 164.902 -11168.9 -101.939 -229.668 -114.326 -13235.2 GPRESSURE: 2697900 901.163 146.108 -162.603 91.5805 782.718 59.7594 1.5703 161.481 -990.187 PRESSAVG: 2697900 687.281 78.2261 -8.14779 78.2261 644.099 -37.2696 -5.20486 -49.2689 -1271.82 GPRESSAVG: 2697900 685.25 82.3328 -29.7292 77.8718 644.118 -33.5038 2.73355 -42.1245 -1258.03 ENERGY: 2697900 6409.4667 12206.9544 5028.7719 243.8007 -113584.4617 1379.7111 1.2539 0.0000 35273.8649 -53040.6382 309.0477 -88314.5032 -52867.1370 309.0962 -11803.2049 231.2311 454491.5295 19.8530 23.7802 SMD 2698000 -16.6275 -3.93447 -21.936 0 -0 116.018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2698000 -10918.2 314.506 -44.0274 314.506 -11547 -192.024 -35.1558 -202.496 -13347.6 GPRESSURE: 2698000 1114.3 143.781 121.504 79.1093 514.443 9.90099 139.27 -118.984 -1068.9 PRESSAVG: 2698000 739.752 132.881 88.547 132.881 565.258 44.5075 96.2579 32.8339 -1327.17 GPRESSAVG: 2698000 736.147 126.646 103.354 116.186 569.796 52.2923 98.9909 24.6538 -1327.71 TIMING: 2698000 CPU: 32998.8, 0.022906/step Wall: 32998.8, 0.022906/step, 29.0207 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2698000 6446.3721 12385.4367 5007.0198 250.2796 -113481.3268 1091.2687 2.0013 0.0000 35174.0275 -53124.9211 308.1730 -88298.9485 -52940.7324 310.5307 -11937.5938 186.6134 455107.6694 -7.3874 -7.2564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2698000 WRITING COORDINATES TO DCD FILE AT STEP 2698000 WRITING COORDINATES TO RESTART FILE AT STEP 2698000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2698000 FINISHED WRITING RESTART VELOCITIES SMD 2698100 -16.7504 -3.92442 -22.0065 0 -0 140.173 PRESSURE: 2698100 -12302.8 384.285 212.903 384.285 -12445.4 -131.085 225.55 -140.898 -13846.7 GPRESSURE: 2698100 208.129 175.458 262.259 241.712 151.035 -109.727 417.168 -122.957 -1350.48 PRESSAVG: 2698100 638.09 177.448 83.1824 177.448 473.038 -116.419 94.9502 -128.486 -1155.28 GPRESSAVG: 2698100 644.52 180.286 89.0742 180.117 492.383 -127.844 89.4288 -124.713 -1155.07 ENERGY: 2698100 6411.6446 12094.5640 5053.4559 226.1632 -113493.7417 1159.6484 2.1751 0.0000 35431.7101 -53114.3804 310.4306 -88546.0905 -52930.0420 309.7259 -12864.9707 -330.4393 455713.0891 -14.7187 -6.0554 SMD 2698200 -16.4884 -4.26241 -22.072 0 -0 162.573 PRESSURE: 2698200 -12397.8 51.5806 13.3625 51.5806 -11771 14.8197 26.8299 5.64583 -13616 GPRESSURE: 2698200 236.219 -94.4497 11.0337 -240.575 541.979 -24.4977 -18.7984 69.6495 -1272.76 PRESSAVG: 2698200 601.731 36.4575 65.7187 36.4575 607.51 18.7992 79.6276 10.3369 -1141.95 GPRESSAVG: 2698200 605.691 32.2964 50.3246 42.5847 589.703 17.643 81.3411 5.01249 -1140.63 ENERGY: 2698200 6383.2609 12352.7107 5036.2326 231.4947 -113343.9628 1038.4487 2.2277 0.0000 35251.5510 -53048.0365 308.8522 -88299.5875 -52855.0671 308.9436 -12594.9179 -164.8542 455524.8454 22.4317 18.2559 SMD 2698300 -17.0622 -3.87214 -21.9181 0 -0 108.786 PRESSURE: 2698300 -11454.3 260.964 145.788 260.964 -12106.6 -229.333 149.507 -229.007 -12948.1 GPRESSURE: 2698300 885.425 78.7036 88.9842 240.11 718.744 -230.068 165.979 -235.912 -758.279 PRESSAVG: 2698300 548.623 27.9091 124.803 27.9091 602.183 -2.71776 133.101 -6.36886 -1133 GPRESSAVG: 2698300 543.759 29.3558 128.26 27.1594 606.697 7.95415 134.821 -3.21171 -1143.67 ENERGY: 2698300 6327.5771 12350.9585 5014.0801 242.4753 -113658.0752 1444.2355 1.2020 0.0000 35155.8012 -53121.7454 308.0133 -88277.5466 -52934.7979 309.7082 -12169.6750 281.9636 455499.9357 5.9368 2.2622 SMD 2698400 -17.3042 -4.10834 -22.0369 0 -0 149.691 PRESSURE: 2698400 -12181.2 238.485 84.219 238.485 -12376.4 -302.068 84.6767 -296.995 -13235.3 GPRESSURE: 2698400 417.256 133.177 -55.8419 131.846 178.775 -264.757 162.078 -285.088 -1534.86 PRESSAVG: 2698400 538.87 149.279 55.0877 149.279 572.491 -67.838 67.0405 -70.6892 -1107 GPRESSAVG: 2698400 539.889 152.135 52.301 152.387 566.05 -61.558 72.1608 -74.9448 -1108.17 ENERGY: 2698400 6358.8686 12236.2552 5020.1705 249.6330 -113489.0164 1132.6664 1.0511 0.0000 35264.7759 -53225.5957 308.9680 -88490.3716 -53038.8903 308.8707 -12597.6475 -312.9414 456021.3320 1.4543 -0.7449 SMD 2698500 -17.532 -4.62009 -22.0203 0 -0 143.564 PRESSURE: 2698500 -11006.2 274.423 452.47 274.423 -11867.7 -158.525 454.631 -165.222 -13275.7 GPRESSURE: 2698500 800.608 86.0597 282.64 -12.5947 280.086 138.685 289.085 -84.0641 -1243.42 PRESSAVG: 2698500 570.596 199.737 54.4387 199.737 486.194 -49.9736 60.2954 -55.8311 -1019.12 GPRESSAVG: 2698500 561.565 200.565 53.0381 190.107 485.563 -52.6467 51.0529 -51.2842 -1009.8 ENERGY: 2698500 6318.7576 12265.0007 5002.5237 243.6987 -113063.9138 921.2398 1.5831 0.0000 35104.2433 -53206.8667 307.5615 -88311.1100 -53023.4868 308.6764 -12049.8753 -54.2427 456865.5854 12.5554 12.4436 SMD 2698600 -17.6964 -5.33209 -22.0131 0 -0 140.729 PRESSURE: 2698600 -11427.1 -153.452 106.881 -153.452 -10849.2 -253.212 119.069 -258.655 -12889.5 GPRESSURE: 2698600 607.667 90.844 -10.0201 34.3086 797.208 -23.4823 -50.0767 -101.476 -876.715 PRESSAVG: 2698600 498.959 34.7495 47.5403 34.7495 628.304 23.4936 56.142 17.5769 -1099.07 GPRESSAVG: 2698600 510.439 30.4983 59.2196 44.6141 628.457 14.6996 60.4801 11.2667 -1104.13 ENERGY: 2698600 6316.2677 12210.9715 5042.2616 242.5104 -113394.1358 1165.8194 1.6050 0.0000 35230.5293 -53184.1710 308.6680 -88414.7003 -52996.3933 308.4342 -11721.9202 176.0533 455826.6033 9.3964 11.5877 SMD 2698700 -17.7196 -5.22913 -21.9774 0 -0 127.979 PRESSURE: 2698700 -11742.1 -179.525 83.8101 -179.525 -11074.9 -225.613 95.6518 -229.676 -13154.3 GPRESSURE: 2698700 725.848 -85.478 91.4781 -67.3897 889.251 -89.8718 6.96301 -129.36 -909.629 PRESSAVG: 2698700 463.314 154.895 77.3572 154.895 543.866 -118.924 90.0205 -123.811 -1109.01 GPRESSAVG: 2698700 468.118 165.067 76.2524 144.333 550.123 -123.442 92.6548 -124.253 -1100 ENERGY: 2698700 6375.0830 12197.2394 5022.2604 233.0779 -113421.6057 1208.4864 1.1991 0.0000 35242.4836 -53141.7758 308.7727 -88384.2595 -52958.1467 308.5912 -11990.4431 235.1569 455962.5152 -33.9423 -27.2520 SMD 2698800 -17.5366 -4.68632 -22.0923 0 -0 167.546 PRESSURE: 2698800 -12753.8 -239.664 122.244 -239.664 -11970.6 -147.433 130.163 -149.593 -13277.2 GPRESSURE: 2698800 94.9519 60.6398 -30.4276 -66.1614 330.539 -128.775 151.629 -181.173 -1162.76 PRESSAVG: 2698800 480.323 10.4711 112.682 10.4711 612.32 -50.897 122.866 -57.0277 -1117.58 GPRESSAVG: 2698800 489.87 10.9765 107.61 16.0781 606.299 -55.5103 119.467 -50.9874 -1131.18 ENERGY: 2698800 6368.4524 12276.4697 5061.6801 247.9173 -113522.6443 1101.3309 1.2272 0.0000 35249.2932 -53216.2734 308.8324 -88465.5666 -53028.7922 309.2397 -12667.1988 -245.7550 455842.6038 -8.3131 -11.6698 SMD 2698900 -17.2475 -4.32049 -22.3649 0 -0 261.904 PRESSURE: 2698900 -11973.1 -94.4146 196.364 -94.4146 -12299.9 34.7897 199.556 34.1693 -13323.1 GPRESSURE: 2698900 589.322 -19.9582 88.5714 -99.5579 231.181 73.2936 231.775 57.9859 -1283.87 PRESSAVG: 2698900 666.37 46.8821 38.3189 46.8821 558.073 -139.044 44.1698 -138.02 -1154.49 GPRESSAVG: 2698900 650.14 32.8317 40.5868 57.8159 555.942 -132.434 45.2574 -136.381 -1148.14 ENERGY: 2698900 6333.4769 12357.0921 5006.9881 245.4404 -113212.2117 1021.6174 1.6509 0.0000 35106.4428 -53139.5031 307.5808 -88245.9460 -52952.9245 308.4508 -12532.0427 -154.4547 456155.2087 23.3175 19.3145 SMD 2699000 -17.4808 -4.69518 -21.9012 0 -0 100.481 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2699000 WRITING COORDINATES TO RESTART FILE AT STEP 2699000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2699000 -11561.2 185.729 32.6811 185.729 -12233.5 140.28 46.2352 132.057 -12687.9 GPRESSURE: 2699000 671.043 74.8315 151.745 -42.2463 376.449 228.923 226.687 119.359 -798.729 PRESSAVG: 2699000 557.285 19.0673 26.2208 19.0673 492.541 7.53116 33.672 1.69806 -1038.01 GPRESSAVG: 2699000 554.395 17.3627 26.3447 9.51233 489.399 9.5411 31.8365 -2.63698 -1041.23 TIMING: 2699000 CPU: 33021.7, 0.0228767/step Wall: 33021.7, 0.0228767/step, 28.9771 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2699000 6401.5072 12318.0224 4942.1459 256.6897 -113155.7104 1011.2855 2.0027 0.0000 35066.0240 -53158.0331 307.2267 -88224.0570 -52970.7409 308.8462 -12160.8633 82.9211 456144.4623 3.9382 0.8560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2699000 WRITING VELOCITIES TO RESTART FILE AT STEP 2699000 FINISHED WRITING RESTART VELOCITIES SMD 2699100 -17.8859 -4.97274 -21.6929 0 -0 27.7439 PRESSURE: 2699100 -11767.3 306.382 -80.9138 306.382 -12328 109.522 -63.0797 106.457 -13601.7 GPRESSURE: 2699100 578.233 172.682 -114.88 87.8357 320.562 -78.7813 46.0673 69.289 -1515.72 PRESSAVG: 2699100 667.579 21.6138 76.1497 21.6138 373.64 45.5427 94.9698 38.0887 -1076.08 GPRESSAVG: 2699100 663.813 24.3818 62.299 21.6941 385.213 42.4664 92.095 36.0304 -1076.43 ENERGY: 2699100 6517.4899 12211.9158 5042.3175 246.7924 -113332.7216 1096.2257 2.6748 0.0000 35092.9092 -53122.3964 307.4622 -88215.3055 -52938.2887 308.7730 -12565.6715 -205.6403 455332.9737 -11.6203 -9.1341 SMD 2699200 -18.4127 -5.46931 -21.8671 0 -0 87.9245 PRESSURE: 2699200 -11827 94.5494 -39.1249 94.5494 -11852.7 257.743 -4.99455 247.04 -12731.7 GPRESSURE: 2699200 459.51 -68.5831 -45.0756 -32.1828 423.425 315.89 14.2505 270.192 -890.859 PRESSAVG: 2699200 665.553 74.0396 62.7683 74.0396 477.308 40.6684 89.3416 33.3188 -1070.18 GPRESSAVG: 2699200 676.682 73.6871 78.7545 78.3107 474.588 43.4106 87.9963 47.3144 -1070.39 ENERGY: 2699200 6369.7310 12236.2329 5011.1589 253.5867 -113275.2224 1007.6726 1.9589 0.0000 35186.2382 -53208.6432 308.2799 -88394.8814 -53022.9359 308.5703 -12137.0993 -2.6415 454624.6058 24.2280 26.9611 LDB: ============= START OF LOAD BALANCING ============== 33033.9 LDB: ============== END OF LOAD BALANCING =============== 33033.9 SMD 2699300 -18.4883 -5.73745 -21.6241 0 -0 3.17357 PRESSURE: 2699300 -11087.4 120.884 -135.451 120.884 -11648.3 173.059 -113.682 176.937 -12552.9 GPRESSURE: 2699300 797.164 -51.7504 -97.2249 68.712 425.463 169.213 -63.5476 302.69 -768.193 PRESSAVG: 2699300 514.629 121.752 16.584 121.752 376.223 0.96992 31.0086 3.69787 -936.364 GPRESSAVG: 2699300 513.705 134.147 8.80832 113.452 378.047 4.51305 38.1144 -16.3493 -935.719 ENERGY: 2699300 6361.2845 12235.9696 5065.2795 263.0261 -113313.2667 1117.0838 2.4409 0.0000 35135.6311 -53132.5512 307.8365 -88268.1823 -52949.6801 308.8047 -11762.8682 151.4778 455835.2922 -15.1705 -14.6555 LDB: ============= START OF LOAD BALANCING ============== 33036.2 LDB: TIME 33036.2 LOAD: AVG 1.51202 MAX 1.56325 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2299 LDB: TIME 33036.2 LOAD: AVG 1.51202 MAX 1.56325 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2299 LDB: ============== END OF LOAD BALANCING =============== 33036.2 SMD 2699400 -18.483 -5.73307 -21.6667 0 -0 17.617 PRESSURE: 2699400 -11656 321.335 -124.265 321.335 -12321.7 174.744 -93.3001 171.791 -13004.6 GPRESSURE: 2699400 617.014 155.442 -31.8647 122.852 110.223 179.093 19.6377 211.186 -1041.57 PRESSAVG: 2699400 748.183 67.9872 70.7363 67.9872 375.852 21.4834 91.4193 28.9742 -1124.77 GPRESSAVG: 2699400 749.355 55.569 89.5153 72.2803 380.948 20.6563 88.7069 42.0193 -1120.54 ENERGY: 2699400 6396.4296 12261.0641 4995.3464 278.8242 -113268.9969 953.2357 2.4615 0.0000 35106.1086 -53275.5269 307.5779 -88381.6354 -53093.0409 308.1842 -12327.4277 -104.7780 455311.9560 -0.2442 3.2552 SMD 2699500 -18.3175 -5.69653 -21.6603 0 -0 15.027 PRESSURE: 2699500 -11389.2 368.945 -10.2628 368.945 -11973.4 173.829 6.7418 184.348 -12771 GPRESSURE: 2699500 1060.93 85.8499 -23.7988 171.768 702.818 -127.411 45.5112 69.5203 -845.509 PRESSAVG: 2699500 549.858 104.868 -29.6803 104.868 408.92 54.2016 -10.1941 58.8562 -961.859 GPRESSAVG: 2699500 559.614 120.322 -40.2412 91.7926 394.369 46.3327 -3.73135 54.7805 -966.276 ENERGY: 2699500 6445.4661 12126.3850 5002.1215 242.3020 -113385.6320 1269.3533 2.5658 0.0000 34971.3287 -53326.1096 306.3970 -88297.4383 -53144.6399 307.9194 -12044.5376 306.0801 454978.6384 -1.0272 -4.0973 SMD 2699600 -18.2036 -5.45897 -21.5748 0 0 -15 PRESSURE: 2699600 -12261.9 187.725 434.2 187.725 -12345.6 120.27 450.509 121.372 -13587.8 GPRESSURE: 2699600 154.491 46.5466 456.221 15.3275 98.765 108.442 422.897 -5.38126 -1334.55 PRESSAVG: 2699600 640.396 74.6943 25.8258 74.6943 434.475 -28.1927 42.5032 -22.8746 -1175.47 GPRESSAVG: 2699600 630.918 69.8014 15.5222 93.3326 441.837 -26.0463 37.2455 -22.8986 -1173.12 ENERGY: 2699600 6454.3527 12278.3028 5031.8805 239.0247 -113480.0330 1192.0326 2.3678 0.0000 35024.9629 -53257.1090 306.8669 -88282.0718 -53076.4015 308.0174 -12731.7676 -360.4330 454527.2482 -33.5325 -33.4552 SMD 2699700 -18.1003 -5.39132 -21.5655 0 0 -18.5883 PRESSURE: 2699700 -11860.3 292.985 -270.561 292.985 -11930.1 -521.955 -252.588 -522.862 -13848.9 GPRESSURE: 2699700 655.857 284.488 8.12384 281.739 302.652 -305.078 124.983 -269.651 -1436.87 PRESSAVG: 2699700 616.23 76.016 -26.8179 76.016 520.036 17.8848 -9.8463 17.3948 -1183.76 GPRESSAVG: 2699700 621.331 67.8125 -13.9742 78.063 519.059 23.7928 -11.1499 19.8118 -1178.17 ENERGY: 2699700 6470.4363 12195.2777 5008.4157 253.3489 -113546.2197 1288.1182 2.4181 0.0000 35117.0216 -53211.1833 307.6735 -88328.2049 -53036.8190 308.4041 -12546.4208 -159.4526 455814.7847 -15.8328 -12.5925 SMD 2699800 -18.167 -5.38751 -21.578 0 0 -14.5989 PRESSURE: 2699800 -11571.7 203.304 -209.208 203.304 -11914.6 -333.733 -200.092 -343.875 -13672.2 GPRESSURE: 2699800 970.822 -9.80774 -111.775 113.827 499.324 -222.773 128.062 63.8241 -1401.91 PRESSAVG: 2699800 785.23 33.8028 -29.6293 33.8028 489.904 23.4005 -15.8317 14.4884 -1197.26 GPRESSAVG: 2699800 783.762 42.413 -35.5504 37.5511 487.199 24.9455 -4.90228 5.56431 -1205.01 ENERGY: 2699800 6458.0928 12360.0216 5033.3421 240.1772 -113668.4337 1285.7172 2.1541 0.0000 35059.3154 -53229.6133 307.1679 -88288.9287 -53041.7383 309.0495 -12386.1661 22.7466 455395.6642 25.9588 21.9821 SMD 2699900 -18.1803 -5.60347 -22.0758 0 -0 157.988 PRESSURE: 2699900 -11750.3 63.1585 -1.35771 63.1585 -11732.7 -96.3874 3.55293 -95.4198 -12667.9 GPRESSURE: 2699900 552.188 -132.627 -116.937 67.2628 604.939 -40.7323 -20.7214 -28.5291 -617.696 PRESSAVG: 2699900 624.557 10.8013 -51.5586 10.8013 373.751 -23.7303 -42.3584 -28.4511 -1132.22 GPRESSAVG: 2699900 618.004 12.5481 -51.6589 -2.69055 380.696 -33.8636 -48.8504 -16.0908 -1131.9 ENERGY: 2699900 6424.9499 12256.5879 5068.8153 224.3825 -113389.7107 1217.0139 1.6510 0.0000 35040.5023 -53155.8079 307.0031 -88196.3102 -52971.3280 308.4767 -12050.3228 179.8104 454541.4662 -44.6373 -44.3986 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2700000 -18.0425 -5.72156 -22.0269 0 -0 140.676 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2700000 -11483.7 172.058 59.0512 172.058 -11249.2 6.57212 60.9371 7.42591 -13021.7 GPRESSURE: 2700000 748.653 211.794 -39.6799 78.0999 416.753 -26.5411 90.8407 136.787 -1184.77 PRESSAVG: 2700000 640.736 84.2577 18.3436 84.2577 498.23 24.3343 20.5679 24.5824 -1128.14 GPRESSAVG: 2700000 636.935 73.7858 13.8539 78.0712 489.367 30.4138 11.5966 17.0491 -1123.54 TIMING: 2700000 CPU: 33044.6, 0.0229203/step Wall: 33044.6, 0.0229203/step, 29.026 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700000 6410.7871 12228.0232 5020.7464 248.9639 -113655.4817 1354.6915 0.7478 0.0000 35210.9756 -53180.5460 308.4967 -88391.5217 -52994.6569 308.5897 -11918.1891 -6.4555 453806.9621 3.6091 0.9215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700000 WRITING COORDINATES TO DCD FILE AT STEP 2700000 WRITING COORDINATES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART VELOCITIES SMD 2700100 -18.0227 -5.58396 -21.5248 0 0 -34.1033 PRESSURE: 2700100 -11599.3 -348.542 -225.314 -348.542 -11906.8 307.223 -218.657 302.759 -12920.4 GPRESSURE: 2700100 600.486 -269.255 -96.8159 -401.034 222.662 110.645 -88.1344 386.767 -1001.76 PRESSAVG: 2700100 638.487 -26.2214 17.1527 -26.2214 454.027 92.2359 20.7543 88.4752 -1138.19 GPRESSAVG: 2700100 643.743 -15.073 16.2982 -11.5932 458.792 88.5271 33.4523 85.8441 -1144.08 ENERGY: 2700100 6316.0397 12332.6083 5014.8621 249.8445 -113330.1081 1021.7001 0.4688 0.0000 35254.3740 -53140.2105 308.8769 -88394.5845 -52948.3129 308.6653 -12142.1697 -59.5387 455113.8042 -15.2261 -13.8490 SMD 2700200 -17.9304 -5.44522 -21.3037 0 0 -111.267 PRESSURE: 2700200 -11313.9 274.74 -28.1129 274.74 -11985.8 350.642 -25.4863 346.316 -12893.7 GPRESSURE: 2700200 828.469 195.528 16.0321 157.965 532.471 45.3608 55.1199 202.4 -953.641 PRESSAVG: 2700200 613.538 56.3511 96.9023 56.3511 409.049 10.4933 98.2743 4.60489 -1011.57 GPRESSAVG: 2700200 612.453 42.5667 98.039 56.4238 418.354 10.3616 96.8436 2.99234 -1009.98 ENERGY: 2700200 6364.3287 12374.3845 5012.4980 246.1910 -113361.0667 1106.0724 1.3379 0.0000 35138.9840 -53117.2702 307.8659 -88256.2542 -52933.0869 308.8059 -12064.4417 135.7662 455806.3920 3.6724 6.9436 SMD 2700300 -18.0079 -5.30081 -21.5046 0 0 -41.8179 PRESSURE: 2700300 -11625.6 199.747 -69.3904 199.747 -11967.7 177.508 -70.854 169.641 -13171.4 GPRESSURE: 2700300 444.546 253.454 -147.55 179.912 514.261 39.0919 -228.066 -11.3495 -1219.39 PRESSAVG: 2700300 690.949 119.564 113.8 119.564 522.812 113.429 114.902 109.657 -1215.17 GPRESSAVG: 2700300 692.387 122.669 118.814 118.671 516.15 113.475 100.458 110.926 -1219.6 ENERGY: 2700300 6494.4915 12391.2231 5110.4494 249.1466 -113990.7767 1458.4293 0.5270 0.0000 35159.5201 -53126.9898 308.0458 -88286.5099 -52946.3567 309.3655 -12254.9252 -86.8603 454415.8986 -0.4701 -3.6878 SMD 2700400 -18.2581 -5.8197 -22.0747 0 -0 155.878 PRESSURE: 2700400 -11662.2 -251.557 74.3598 -251.557 -11993.3 237.04 67.5226 232.923 -13974.2 GPRESSURE: 2700400 547.685 -133.428 -42.4666 -226.338 679.404 125.539 204.698 -20.9771 -1456.35 PRESSAVG: 2700400 782.561 40.2699 95.211 40.2699 431.884 -3.80372 90.4414 -5.93871 -1159.73 GPRESSAVG: 2700400 774.358 36.4602 98.149 42.8938 434.444 -6.67902 98.8355 -11.5318 -1147.03 ENERGY: 2700400 6446.4439 12343.5613 5080.0565 265.1631 -113521.6631 1072.9546 0.3354 0.0000 35196.9528 -53116.1955 308.3738 -88313.1483 -52936.3118 309.4120 -12543.2460 -76.4188 454272.5377 18.2376 20.5917 SMD 2700500 -18.5169 -5.94911 -22.0165 0 -0 135.312 PRESSURE: 2700500 -11680.3 129.617 -53.84 129.617 -12050 -169.055 -45.1102 -174.288 -13297.7 GPRESSURE: 2700500 625.968 10.0773 39.4759 46.8 487.222 -12.7699 -200.984 -143.759 -1020.16 PRESSAVG: 2700500 622.795 141.039 59.8762 141.039 511.76 85.5691 71.1554 73.8569 -1103.17 GPRESSAVG: 2700500 624.433 148.313 58.057 142.35 510.49 82.5812 73.2928 91.0276 -1102.89 ENERGY: 2700500 6419.9904 12267.2454 5016.6253 251.6172 -113117.1899 997.2048 0.2537 0.0000 35005.2805 -53158.9726 306.6945 -88164.2530 -52980.9546 309.4204 -12342.6605 31.0105 455222.8283 10.4623 10.6778 SMD 2700600 -18.153 -6.20389 -21.824 0 -0 68.0986 PRESSURE: 2700600 -11537.3 181.084 189.818 181.084 -11828.9 -187.912 185.683 -188.266 -13591.1 GPRESSURE: 2700600 434.461 7.24767 51.5754 -71.9088 366.119 6.48047 -1.90592 8.72582 -1586.57 PRESSAVG: 2700600 645.2 36.1705 47.3716 36.1705 550.244 61.2914 49.9815 57.048 -1140.21 GPRESSAVG: 2700600 648.773 34.4903 43.1203 23.3136 544.534 76.0945 47.3737 52.4217 -1155.6 ENERGY: 2700600 6390.7153 12295.1955 5100.3202 248.8913 -113195.4338 1015.1240 0.3454 0.0000 34940.8966 -53203.9455 306.1304 -88144.8421 -53016.4221 308.5927 -12319.0805 -261.9969 455035.9782 18.4106 12.5705 SMD 2700700 -18.2719 -6.14105 -21.5347 0 0 -32.7684 PRESSURE: 2700700 -11271.6 60.9671 -129.519 60.9671 -11703.9 151.612 -122.341 142.625 -13330.5 GPRESSURE: 2700700 733.985 143.706 46.3996 97.1545 765.753 53.3463 -49.3204 -6.81488 -1180.79 PRESSAVG: 2700700 614.059 23.9361 43.0213 23.9361 565.607 64.001 43.5565 62.7167 -1161.45 GPRESSAVG: 2700700 609.11 23.5871 56.9518 24.4612 578.936 55.9704 31.9614 50.1562 -1153.54 ENERGY: 2700700 6379.3911 12304.2879 4965.6905 243.1940 -113527.9982 1082.7102 0.3667 0.0000 35382.4473 -53169.9106 309.9990 -88552.3579 -52990.2708 308.7565 -12102.0127 106.3160 454987.4537 6.0728 11.5016 SMD 2700800 -18.3558 -6.25727 -21.5828 0 0 -16.3867 PRESSURE: 2700800 -11461.9 602.225 -351.233 602.225 -11892 -9.94503 -336.494 -19.7675 -13019.1 GPRESSURE: 2700800 580.728 185.871 -220.012 290.732 404.9 -91.1702 -206.606 -65.3952 -1033.08 PRESSAVG: 2700800 671.277 92.6134 99.0248 92.6134 524.221 34.8261 110.709 26.708 -1159.5 GPRESSAVG: 2700800 681.943 97.739 85.6456 86.863 517.193 29.2265 127.334 29.3515 -1169.16 ENERGY: 2700800 6341.0957 12241.4730 5018.2591 271.8309 -113303.3775 1045.8703 1.5253 0.0000 35346.2355 -53037.0877 309.6817 -88383.3232 -52841.9808 308.9665 -12124.3558 -15.8187 455199.2091 12.0004 9.9923 SMD 2700900 -18.2972 -6.53818 -21.5201 0 0 -38.5104 PRESSURE: 2700900 -11579.9 284.388 -21.157 284.388 -11845 452.555 -5.79685 448.484 -13991.7 GPRESSURE: 2700900 694.092 -24.7539 115.755 -3.92578 539.728 278.557 50.5668 365.287 -1779.62 PRESSAVG: 2700900 678.784 38.0367 139.569 38.0367 510.596 -58.8614 153.832 -68.1407 -1149.44 GPRESSAVG: 2700900 672.588 38.2277 138.185 55.7008 501.394 -52.4998 145.001 -66.8838 -1140.56 ENERGY: 2700900 6395.7809 12167.7621 5025.5068 261.5138 -113067.9647 1004.6590 1.3191 0.0000 35148.5753 -53062.8477 307.9500 -88211.4230 -52878.1327 309.3132 -12472.2083 -181.9321 454753.1153 13.3125 11.1417 SMD 2701000 -18.1993 -6.56168 -21.2399 0 0 -136.202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2701000 -11933.5 224.899 117.607 224.899 -12049 411.851 129.533 408.109 -13430 GPRESSURE: 2701000 430.326 223.234 177.045 100.049 402.339 270.359 9.32507 193.928 -1283.8 PRESSAVG: 2701000 697.207 27.3875 160.151 27.3875 494.381 91.2614 175.045 87.9613 -1149.51 GPRESSAVG: 2701000 702.941 39.2216 165.541 20.1665 497.478 96.0018 172.348 87.9672 -1148.22 TIMING: 2701000 CPU: 33067.5, 0.0229199/step Wall: 33067.5, 0.0229199/step, 29.0191 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2701000 6476.6613 12271.2857 5032.5128 255.6754 -113480.7225 1028.5538 1.1420 0.0000 35280.6905 -53134.2010 309.1075 -88414.8914 -52949.9254 309.0775 -12470.8017 -150.3786 453957.1823 14.0245 17.4010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2701000 WRITING COORDINATES TO DCD FILE AT STEP 2701000 WRITING COORDINATES TO RESTART FILE AT STEP 2701000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2701000 FINISHED WRITING RESTART VELOCITIES SMD 2701100 -18.1172 -6.4101 -21.5665 0 0 -23.1066 PRESSURE: 2701100 -11545.2 -225.63 -55.7202 -225.63 -11465.4 220.322 -50.2921 215.019 -13450.3 GPRESSURE: 2701100 639.004 -186.631 -24.5138 -292.891 726.655 20.1054 -124.831 128.666 -1081.21 PRESSAVG: 2701100 625.433 -28.9591 85.7658 -28.9591 541.273 -12.7175 94.5413 -16.8127 -1229.39 GPRESSAVG: 2701100 622.146 -43.0517 83.766 -16.9122 545.911 -17.7241 97.3593 -16.9765 -1232.62 ENERGY: 2701100 6427.3035 12336.2125 4982.4648 244.6272 -113225.6004 1034.0403 1.1623 0.0000 34996.7110 -53203.0788 306.6194 -88199.7898 -53020.0471 309.2032 -12153.6218 94.8160 453933.9699 -20.8933 -21.5215 SMD 2701200 -18.1209 -6.23151 -21.8297 0 -0 67.9705 PRESSURE: 2701200 -11401.8 -187.658 -1.55723 -187.658 -12019.7 470.925 0.899846 461.303 -13644.2 GPRESSURE: 2701200 923.051 -122.238 -202.635 -164.918 439.329 226.046 1.43516 202.03 -1187.73 PRESSAVG: 2701200 672.812 -60.1865 174.907 -60.1865 425.016 48.5205 178.479 39.2926 -1164.74 GPRESSAVG: 2701200 670.741 -52.7609 175.585 -61.0796 421.217 53.4279 178.719 33.9541 -1161.86 ENERGY: 2701200 6454.1868 12337.8695 4964.9709 228.7513 -113535.8416 1263.7512 1.2040 0.0000 34999.7309 -53285.3771 306.6459 -88285.1080 -53100.8101 308.7370 -12355.2696 58.2155 453857.2596 -22.3057 -23.2999 SMD 2701300 -18.354 -6.38103 -21.629 0 0 -2.07133 PRESSURE: 2701300 -11993.7 -249.387 285.742 -249.387 -11714.4 582.511 293.85 574.881 -14426.8 GPRESSURE: 2701300 307.25 19.4515 190.148 37.9631 445.858 162.308 109.687 446.084 -2185.54 PRESSAVG: 2701300 767.634 -46.9917 33.8781 -46.9917 551.101 213.332 36.5628 204.598 -1365.21 GPRESSAVG: 2701300 765.156 -42.0103 29.574 -65.0354 539.963 201.737 38.4851 221.485 -1357.83 ENERGY: 2701300 6381.1487 12266.9212 5015.4768 247.0698 -113119.0987 778.4206 1.1496 0.0000 35091.8461 -53337.0658 307.4529 -88428.9120 -53150.9115 307.9030 -12711.6320 -477.4770 455679.2579 -15.4921 -17.5693 SMD 2701400 -18.243 -6.60637 -21.6427 0 -0 2.31997 PRESSURE: 2701400 -11425.7 -9.29092 151.528 -9.29092 -11967.6 467.013 165.362 467.805 -14284.5 GPRESSURE: 2701400 455.327 -52.4216 200.841 92.8899 91.3446 147.266 178.9 242.359 -2028.96 PRESSAVG: 2701400 760.627 3.35727 64.2899 3.35727 545.573 120.16 75.4795 115.376 -1284.18 GPRESSAVG: 2701400 763.658 -13.1208 72.0316 24.6964 552.842 126.417 81.9758 113.801 -1300.41 ENERGY: 2701400 6367.9527 12276.8379 4987.9452 251.6146 -113350.9166 953.9981 1.8352 0.0000 35184.7050 -53326.0279 308.2665 -88510.7328 -53137.1133 308.6600 -12559.2874 -494.0963 456744.7204 7.3384 5.3630 SMD 2701500 -18.1286 -6.49673 -21.4358 0 0 -69.8949 PRESSURE: 2701500 -11153.3 -152.81 -103.063 -152.81 -10976 91.9985 -95.4032 85.9641 -12406.1 GPRESSURE: 2701500 1182.49 -134.347 -149.782 -7.12094 1243.19 -28.4685 -190.742 200.097 -264.607 PRESSAVG: 2701500 691.356 21.0677 74.0115 21.0677 609.49 22.7513 85.6318 19.961 -1292.49 GPRESSAVG: 2701500 692.7 21.4094 72.7663 19.8534 613.994 25.8421 78.6559 15.3108 -1291.13 ENERGY: 2701500 6400.0059 12199.7193 4991.6591 262.9160 -113534.9671 1328.1671 1.2961 0.0000 35003.2305 -53347.9732 306.6765 -88351.2037 -53165.2700 307.8837 -11511.7898 720.3555 455376.8157 2.7867 5.1882 SMD 2701600 -17.7912 -6.19247 -21.4765 0 0 -56.1106 PRESSURE: 2701600 -11670.1 -111.637 210.636 -111.637 -11374.1 -21.4158 215.366 -27.8209 -13077.7 GPRESSURE: 2701600 376.599 -72.4217 211.452 -19.998 633.928 124.167 8.59792 111.825 -770.971 PRESSAVG: 2701600 654.033 13.6383 46.2202 13.6383 536.856 13.3387 52.4987 6.28612 -1204.54 GPRESSAVG: 2701600 642.41 10.8135 42.7984 7.40283 539.695 8.36087 46.4807 5.33208 -1196.27 ENERGY: 2701600 6317.1554 12296.9300 5026.7787 244.1267 -113447.0101 1272.4449 1.8006 0.0000 34923.0401 -53364.7338 305.9740 -88287.7739 -53177.7927 307.3105 -12040.6448 79.8519 456564.8580 -4.5494 -4.7216 SMD 2701700 -17.9871 -5.96968 -21.1701 0 0 -162.896 PRESSURE: 2701700 -12116.7 -85.0816 175.563 -85.0816 -11361 153.204 191.075 145.622 -12988.4 GPRESSURE: 2701700 182.361 89.1994 80.4992 69.1331 583.795 195.15 68.0551 152.751 -935.842 PRESSAVG: 2701700 606.347 46.3514 79.8162 46.3514 592.722 87.3801 90.5788 81.148 -1161.88 GPRESSAVG: 2701700 622.195 57.6238 78.1563 36.2547 591.934 85.444 85.7344 84.1558 -1167.88 ENERGY: 2701700 6422.7116 12227.2699 4969.2286 231.3833 -113430.4044 1184.0353 1.0226 0.0000 35078.0281 -53316.7252 307.3319 -88394.7533 -53140.7362 307.4378 -12155.3783 -56.5621 456153.9519 12.3956 15.4156 SMD 2701800 -18.1394 -5.97107 -21.0038 0 0 -221.023 PRESSURE: 2701800 -11753.6 200.004 349.038 200.004 -11631.2 304.882 357.281 301.608 -13040.7 GPRESSURE: 2701800 785.244 169.363 249.312 15.9478 734.472 98.365 172.994 290.656 -799.53 PRESSAVG: 2701800 508.532 95.0787 77.5283 95.0787 641.78 154.784 91.2027 148.17 -1097.96 GPRESSAVG: 2701800 502.604 94.3978 80.908 93.6598 643.022 159.29 102.92 140.035 -1094.01 ENERGY: 2701800 6438.0047 12294.5323 4984.7263 238.9185 -113839.9777 1526.3968 0.5098 0.0000 35150.5507 -53206.3387 307.9673 -88356.8894 -53022.2578 308.4008 -12141.8042 240.0621 454838.2977 17.4510 17.2057 SMD 2701900 -18.1737 -5.85328 -21.3656 0 0 -95.6803 PRESSURE: 2701900 -12021.7 273.744 687.796 273.744 -12268.7 225.825 690.211 227.824 -13813.2 GPRESSURE: 2701900 122.656 163.746 287.984 184.65 32.5929 2.93111 181.402 -55.0185 -1704.7 PRESSAVG: 2701900 708.906 3.5362 102.462 3.5362 564.378 155.624 105.997 156.016 -1237.61 GPRESSAVG: 2701900 699.429 -14.7171 94.4044 9.48802 560.672 159.747 101.265 160.288 -1229.93 ENERGY: 2701900 6446.6942 12294.3116 4970.9490 235.7153 -113435.7512 1136.4733 1.0442 0.0000 35103.5915 -53246.9720 307.5558 -88350.5635 -53059.9913 308.3973 -12701.1992 -516.4837 457097.5429 11.8901 10.0581 SMD 2702000 -18.3545 -5.54823 -21.9867 0 -0 119.744 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2702000 -11764.2 -48.1872 -43.1944 -48.1872 -11957.7 390.591 -37.504 385.874 -12924.4 GPRESSURE: 2702000 683.943 -77.1501 -37.6706 -40.7389 315.997 194.052 -40.2333 10.5174 -1024.59 PRESSAVG: 2702000 624.876 35.6804 57.6447 35.6804 538.655 136.237 61.0579 135.724 -1184.59 GPRESSAVG: 2702000 626.007 40.3274 57.4053 36.577 538.999 131.654 64.3097 134.768 -1191.26 TIMING: 2702000 CPU: 33090.5, 0.0229288/step Wall: 33090.5, 0.0229288/step, 29.0241 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2702000 6359.2116 12309.3650 4970.2814 245.0498 -113405.7806 1061.4244 1.0814 0.0000 35280.5316 -53178.8353 309.1061 -88459.3669 -52984.3487 308.7426 -12215.4256 -8.2163 456030.7525 -7.0212 -8.7524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2702000 WRITING COORDINATES TO DCD FILE AT STEP 2702000 WRITING COORDINATES TO RESTART FILE AT STEP 2702000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2702000 FINISHED WRITING RESTART VELOCITIES SMD 2702100 -18.0914 -5.99684 -21.937 0 -0 102.142 PRESSURE: 2702100 -11610.4 -44.1815 -188.063 -44.1815 -11711.7 345.094 -187.292 350.327 -12816.9 GPRESSURE: 2702100 683.565 -77.7304 -190.652 -147.908 650.969 69.9615 -35.9661 190.064 -824.272 PRESSAVG: 2702100 568.907 -133.118 36.7302 -133.118 537.738 194.004 36.7891 198.43 -1138.97 GPRESSAVG: 2702100 571.406 -112.125 43.4271 -133.82 540.201 183.69 29.1085 199.595 -1137.69 ENERGY: 2702100 6322.8276 12165.6735 4991.1227 240.0149 -113432.1957 1175.7714 0.7857 0.0000 35338.4380 -53197.5619 309.6134 -88535.9999 -53011.6240 308.7750 -12046.3509 170.0875 455638.3527 -10.7760 -8.6936 SMD 2702200 -18.4008 -5.67433 -21.065 0 0 -201.157 PRESSURE: 2702200 -11907.5 9.85178 86.5731 9.85178 -11682.6 423.411 110.483 415.921 -13229.7 GPRESSURE: 2702200 465.203 -142.729 71.2405 11.9698 553.575 232.796 115.635 98.2855 -1149.53 PRESSAVG: 2702200 658.596 39.5563 78.8205 39.5563 492.457 126.478 84.5086 127.973 -1109.23 GPRESSAVG: 2702200 659.998 31.1392 74.4109 44.7826 481.532 148.698 99.3871 124.966 -1109.29 ENERGY: 2702200 6328.1980 12227.8287 4975.5113 248.7047 -113165.9552 1046.8838 1.5642 0.0000 35204.9881 -53132.2763 308.4442 -88337.2644 -52939.8172 308.3198 -12273.2541 -43.5846 456434.0105 13.9410 10.7454 SMD 2702300 -18.093 -5.19725 -20.7037 0 0 -327.011 PRESSURE: 2702300 -11318.7 274.864 -88.7681 274.864 -11336.2 435.571 -68.2845 422.623 -13411.7 GPRESSURE: 2702300 849.685 116.622 -164.113 218.139 818.743 235.529 -251.432 222.635 -1283.77 PRESSAVG: 2702300 677.481 -22.1033 2.18379 -22.1033 510.262 111.597 17.8298 105.45 -1161.11 GPRESSAVG: 2702300 672.987 -20.5793 3.45782 -29.9811 518.758 101.456 4.29088 99.1923 -1167.36 ENERGY: 2702300 6426.7701 12246.8386 5017.0526 250.8431 -113591.3179 1243.2974 1.2993 0.0000 35314.8338 -53090.3831 309.4066 -88405.2169 -52908.5576 309.1499 -12022.1901 128.2196 456042.3846 8.8789 8.1282 SMD 2702400 -17.7722 -4.92138 -21.0784 0 0 -197.184 PRESSURE: 2702400 -11690.5 -141.492 223.258 -141.492 -11426.3 230.367 232.407 230.771 -13118.8 GPRESSURE: 2702400 164.895 159.527 197.247 59.5759 486.871 297.39 361.247 212.365 -1200.94 PRESSAVG: 2702400 697.858 36.1622 -9.94611 36.1622 524.879 175.814 2.59514 173.024 -1170.48 GPRESSAVG: 2702400 699.834 42.2538 -10.3193 45.147 526.028 175.737 11.3108 183.105 -1168.94 ENERGY: 2702400 6430.2254 12159.2166 4999.1989 246.0560 -113504.1329 1246.7365 0.4258 0.0000 35313.1219 -53109.1519 309.3916 -88422.2738 -52922.0674 309.4362 -12078.5376 -183.0584 456884.6299 17.4198 18.9733 SMD 2702500 -17.6328 -4.83481 -21.353 0 0 -102.125 PRESSURE: 2702500 -11608.2 -0.59336 19.6987 -0.59336 -11159.9 273.858 19.894 276.006 -13125.6 GPRESSURE: 2702500 524.03 73.2222 13.0576 -13.7833 1103.34 189.375 116.718 134.89 -927.271 PRESSAVG: 2702500 606.395 0.255113 85.951 0.255113 519.439 127.525 92.6468 130.809 -1072.16 GPRESSAVG: 2702500 611.239 0.78602 85.663 -8.1358 519.257 121.013 87.3686 131.818 -1067.1 ENERGY: 2702500 6308.2452 12173.2293 5026.3796 252.9968 -113360.8920 1224.2302 0.7847 0.0000 35303.2663 -53071.7601 309.3053 -88375.0263 -52882.5636 308.8500 -11964.5761 233.3653 456249.8432 17.8913 21.1318 SMD 2702600 -17.5465 -5.18725 -21.9866 0 -0 117.643 PRESSURE: 2702600 -11692.2 -81.8109 -176.234 -81.8109 -11667.3 496.02 -178.753 511.335 -13439.4 GPRESSURE: 2702600 637.096 48.4371 -35.2087 14.444 584.729 292.218 -88.6082 249.718 -1335.19 PRESSAVG: 2702600 572.759 -8.0525 48.824 -8.0525 530.476 107.4 46.5372 117.048 -1170.35 GPRESSAVG: 2702600 586.15 -12.1897 54.7933 1.09035 529.841 107.02 59.4169 117.873 -1171.83 ENERGY: 2702600 6386.4355 12317.4863 4961.2409 257.5812 -113196.6587 1128.0596 1.9792 0.0000 35131.0944 -53012.7816 307.7968 -88143.8760 -52825.3046 309.4001 -12266.3068 -37.7877 456038.7601 -22.3731 -18.6117 SMD 2702700 -18.1046 -5.12251 -22.0993 0 -0 156.447 PRESSURE: 2702700 -12174.7 -469.368 -38.0626 -469.368 -12022.9 457.036 -15.1137 451.3 -13304.6 GPRESSURE: 2702700 225.759 -186.012 -130.813 -212.656 285.461 175.721 1.97346 281.147 -1196.99 PRESSAVG: 2702700 623.798 -0.340102 77.2168 -0.340102 543.633 162.285 82.4773 171.248 -1158.19 GPRESSAVG: 2702700 606.339 -1.84641 68.4436 -17.5671 541.751 162.692 75.4609 169.004 -1152.25 ENERGY: 2702700 6317.8803 12279.2130 4984.7616 253.7151 -113185.1130 1016.5304 2.4991 0.0000 35280.8046 -53049.7089 309.1085 -88330.5135 -52865.2512 309.2106 -12500.7306 -228.5911 457198.7131 3.0805 -1.3875 SMD 2702800 -17.3241 -5.68771 -21.9286 0 -0 96.7868 PRESSURE: 2702800 -12089 -231.442 13.0846 -231.442 -11654.6 279.197 5.40796 287.921 -13270.3 GPRESSURE: 2702800 654.56 -151 -129.204 -250.879 591.386 97.6349 -87.4357 -43.1889 -886.815 PRESSAVG: 2702800 595.697 -118.955 65.6801 -118.955 562.574 74.1212 59.1443 86.6961 -1117.38 GPRESSAVG: 2702800 593.376 -126.001 71.2718 -113.826 558.923 66.4573 58.3033 93.9729 -1117.37 ENERGY: 2702800 6347.6823 12361.8274 5089.4519 274.1910 -113480.9938 1165.2875 1.3021 0.0000 35134.6991 -53106.5525 307.8284 -88241.2516 -52926.1588 308.3693 -12337.9743 119.7100 455505.4541 13.6306 11.6420 SMD 2702900 -17.23 -5.86482 -22.0593 0 -0 141.841 PRESSURE: 2702900 -11484.2 -162.785 -0.0587105 -162.785 -11205.9 168.853 -3.12353 167.625 -13324.8 GPRESSURE: 2702900 925.776 -250.401 141.377 -93.5387 1027.36 8.11273 211.463 -60.868 -867.783 PRESSAVG: 2702900 650.987 -104.792 104.617 -104.792 458.315 129.368 100.199 134.053 -1125.68 GPRESSAVG: 2702900 652.97 -110.439 111.575 -99.0511 459.356 134.385 103.5 133.238 -1133.15 ENERGY: 2702900 6350.1397 12347.8035 5020.0984 257.3249 -113490.5697 1328.1757 0.6726 0.0000 35034.9312 -53151.4237 306.9543 -88186.3548 -52969.8287 309.1102 -12004.9562 361.7844 453985.8210 -5.4602 -6.9427 SMD 2703000 -18.0316 -5.40198 -21.7065 0 -0 18.9487 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2703000 -11306.4 -92.6736 344.723 -92.6736 -11268.9 75.8267 348.673 78.4394 -13536.7 GPRESSURE: 2703000 735.068 108.687 201.43 -111.916 735.186 179.124 218.135 8.3454 -1226.39 PRESSAVG: 2703000 614.105 -77.6867 141.962 -77.6867 650.715 119.185 141.687 116.571 -1259.94 GPRESSAVG: 2703000 608.539 -78.2495 131.305 -80.9656 651.872 135.337 137.18 111.608 -1259.1 TIMING: 2703000 CPU: 33113.4, 0.0229589/step Wall: 33113.4, 0.0229589/step, 29.0557 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2703000 6335.3175 12255.1643 4979.2019 258.9263 -113351.6674 1063.2949 0.2911 0.0000 35327.1789 -53132.2924 309.5148 -88459.4713 -52946.9184 308.6653 -12037.3496 81.2882 454428.6719 1.6269 0.4369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2703000 WRITING COORDINATES TO DCD FILE AT STEP 2703000 WRITING COORDINATES TO RESTART FILE AT STEP 2703000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2703000 FINISHED WRITING RESTART VELOCITIES SMD 2703100 -18.0836 -5.35039 -21.4552 0 0 -68.7178 PRESSURE: 2703100 -11342.7 -63.6654 -40.6455 -63.6654 -11749 145.277 -30.437 147.596 -13554.5 GPRESSURE: 2703100 426.463 14.3809 -84.229 99.1945 347.884 -64.3509 268.555 -33.7747 -1525.44 PRESSAVG: 2703100 693.192 -52.8634 92.4595 -52.8634 596.84 90.6275 104.514 92.9615 -1270.65 GPRESSAVG: 2703100 697.584 -55.0302 94.301 -38.3895 604.194 86.4633 107.853 90.6112 -1272.63 ENERGY: 2703100 6360.6789 12221.1617 5022.8462 247.8207 -113236.0103 1086.9469 0.3485 0.0000 35107.5215 -53188.6860 307.5903 -88296.2075 -53006.4183 308.1499 -12215.3934 -250.3633 454378.0557 6.4616 9.7162 SMD 2703200 -17.918 -6.17089 -21.8411 0 -0 65.0131 PRESSURE: 2703200 -11008.4 34.6113 301.587 34.6113 -11926.7 284.036 301.861 296.707 -13437.6 GPRESSURE: 2703200 814.897 103.242 -10.7178 -69.1304 490.172 172.445 140.335 -0.849383 -1292.88 PRESSAVG: 2703200 759.141 -74.937 80.5611 -74.937 404.864 50.3508 82.4789 59.7989 -1183.44 GPRESSAVG: 2703200 755.597 -60.9317 80.1609 -89.69 407.043 49.164 81.799 58.0324 -1179.78 ENERGY: 2703200 6403.7379 12267.1466 5010.0162 239.4078 -113396.6779 1142.0991 0.5651 0.0000 35162.0612 -53171.6440 308.0681 -88333.7051 -52987.7731 308.1135 -12124.2548 4.0620 454595.0309 -6.4766 -5.7137 LDB: ============= START OF LOAD BALANCING ============== 33125.6 LDB: ============== END OF LOAD BALANCING =============== 33125.6 SMD 2703300 -17.9916 -6.30296 -21.7621 0 -0 37.2102 PRESSURE: 2703300 -11332.8 69.2211 391.152 69.2211 -11984.7 94.4148 396.007 101.191 -13502.6 GPRESSURE: 2703300 606.97 -29.6187 83.0764 -11.8046 332.693 127.049 177.764 97.0003 -1263.6 PRESSAVG: 2703300 649.228 -41.6807 129.163 -41.6807 524.962 91.0287 132.572 98.7629 -1246.9 GPRESSAVG: 2703300 655.732 -43.7415 127.081 -40.9704 520.79 80.0581 130.798 104.001 -1239.92 ENERGY: 2703300 6358.1994 12180.8684 5034.5113 285.1006 -113350.9008 1098.0162 1.1201 0.0000 35135.0700 -53258.0148 307.8316 -88393.0848 -53070.0075 308.1689 -12273.3848 -107.9779 454692.0728 -24.2374 -21.1333 LDB: ============= START OF LOAD BALANCING ============== 33127.9 LDB: TIME 33127.9 LOAD: AVG 1.50988 MAX 1.54571 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2277 LDB: TIME 33127.9 LOAD: AVG 1.50988 MAX 1.54571 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2277 LDB: ============== END OF LOAD BALANCING =============== 33127.9 SMD 2703400 -18.1036 -6.24877 -21.1999 0 0 -158.464 PRESSURE: 2703400 -11128.5 -321.394 149.475 -321.394 -11581 -13.3276 155.831 -25.9788 -13428.2 GPRESSURE: 2703400 607.203 -124.334 62.7011 -231.242 742.139 2.59209 94.2344 -0.671416 -1127.19 PRESSAVG: 2703400 717.136 -57.4756 136.932 -57.4756 509.264 24.1785 141.384 20.4966 -1123.35 GPRESSAVG: 2703400 712.209 -58.8538 139.537 -43.9968 507.177 30.289 129.885 31.2025 -1122.82 ENERGY: 2703400 6291.8404 12268.6479 5009.7207 252.3422 -113405.9642 1017.2658 0.7552 0.0000 35288.4073 -53276.9847 309.1751 -88565.3920 -53090.1247 309.0713 -12045.9131 74.0499 453918.5285 34.3495 32.1876 SMD 2703500 -18.109 -6.47843 -21.5921 0 0 -22.5542 PRESSURE: 2703500 -11411.8 -203.094 358.873 -203.094 -12168.5 226.639 368.765 216.059 -13578.2 GPRESSURE: 2703500 638.502 42.1852 242.122 -49.9982 229.923 -22.4143 364.878 -149.42 -1437.48 PRESSAVG: 2703500 686.763 36.0852 148.397 36.0852 489.843 20.5481 154.576 6.67097 -1228.35 GPRESSAVG: 2703500 695.971 38.5874 139.913 34.3239 496.848 20.6205 181.547 -2.01042 -1240.44 ENERGY: 2703500 6336.2164 12364.2851 5007.6630 241.0499 -113244.3420 1057.7662 1.1987 0.0000 35012.6227 -53223.5400 306.7588 -88236.1627 -53044.0701 308.6680 -12386.1629 -189.6847 454982.6668 -17.2483 -15.8746 SMD 2703600 -17.9818 -6.05593 -21.5429 0 0 -39.9939 PRESSURE: 2703600 -11335.3 91.2336 231.447 91.2336 -11674 192.778 243.32 183.379 -13973.9 GPRESSURE: 2703600 932.331 100.756 138.591 39.2569 476.545 71.2516 -58.1843 81.3119 -1559.69 PRESSAVG: 2703600 762.418 18.1029 24.0697 18.1029 448.905 15.6746 38.2944 5.01605 -1252.54 GPRESSAVG: 2703600 763.396 12.089 34.5201 22.7471 438.857 13.5133 16.025 2.24089 -1245.09 ENERGY: 2703600 6455.5330 12406.3054 4954.2824 237.2507 -113255.6897 987.8718 1.1475 0.0000 35021.5188 -53191.7801 306.8368 -88213.2989 -53009.7147 307.9249 -12327.7315 -50.2716 455498.7277 -13.7387 -14.2801 SMD 2703700 -17.9789 -5.74047 -22.1976 0 -0 187.095 PRESSURE: 2703700 -11749 48.6001 304.366 48.6001 -11273.1 -118.979 308.506 -121.563 -13111 GPRESSURE: 2703700 816.149 79.9443 32.6907 145.53 873.305 -92.616 178.123 18.3191 -838.785 PRESSAVG: 2703700 766.989 112.133 67.5347 112.133 514.587 1.07964 71.5482 -6.93723 -1238.18 GPRESSAVG: 2703700 763.203 107.767 66.2453 96.1266 509.424 3.96542 78.2305 -8.87039 -1236.55 ENERGY: 2703700 6301.7598 12328.3907 5017.3144 261.2760 -113226.5847 980.2473 0.6909 0.0000 35235.3616 -53101.5441 308.7103 -88336.9057 -52914.9633 308.9419 -12044.3703 283.5564 455188.0716 14.4647 12.0257 SMD 2703800 -17.6606 -5.88899 -22.2935 0 -0 220.057 PRESSURE: 2703800 -10751.1 54.5931 -284.785 54.5931 -11608.7 -107.71 -281.95 -108.566 -13499.5 GPRESSURE: 2703800 1284.89 221.767 -96.9682 68.2937 624.072 -104.465 -219.214 104.844 -1236.49 PRESSAVG: 2703800 899.724 29.6105 25.1514 29.6105 433.859 -47.548 27.3305 -49.5362 -1327.3 GPRESSAVG: 2703800 890.972 42.4723 23.1149 29.3047 450.925 -45.0313 42.4191 -50.3375 -1333.18 ENERGY: 2703800 6480.0512 12358.9362 5012.5898 248.7936 -113677.7017 1291.9438 1.1478 0.0000 35185.6871 -53098.5523 308.2751 -88284.2394 -52917.9767 309.3287 -11953.1050 224.1581 454412.1554 2.0946 2.9045 SMD 2703900 -17.6827 -6.05776 -21.7572 0 -0 33.4323 PRESSURE: 2703900 -11302.8 271.044 189.5 271.044 -11914.3 -100.097 191.085 -103.683 -13223.4 GPRESSURE: 2703900 1085.87 164.169 195.292 138.265 484.813 -218.912 96.6983 96.7263 -1074.72 PRESSAVG: 2703900 818.533 26.3496 -53.6833 26.3496 318.201 -11.3187 -50.5518 -14.8316 -1185.38 GPRESSAVG: 2703900 826.98 17.2477 -49.9506 34.3871 317.391 -20.254 -70.6218 -12.0619 -1182.51 ENERGY: 2703900 6339.0828 12235.6565 4929.7872 244.8044 -113520.1395 1321.3728 1.1922 0.0000 35287.9552 -53160.2884 309.1711 -88448.2436 -52974.9309 308.9237 -12146.8579 165.3224 454264.6597 -16.2148 -12.7127 SMD 2704000 -18.0034 -6.29839 -21.8459 0 -0 63.8852 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2704000 -11747.8 346.088 179.812 346.088 -12079.1 71.4024 181.782 67.8092 -13508.2 GPRESSURE: 2704000 470.354 207.006 -28.8188 276.314 277.097 34.4896 183.454 82.7708 -1541.13 PRESSAVG: 2704000 693.555 88.3988 75.0375 88.3988 546.34 -38.181 74.8588 -41.1028 -1273.17 GPRESSAVG: 2704000 698.329 80.4708 70.2817 93.1881 542.48 -30.458 81.0142 -43.9657 -1278.98 TIMING: 2704000 CPU: 33136.3, 0.0228948/step Wall: 33136.3, 0.0228948/step, 28.9682 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2704000 6410.3833 12310.3914 5080.0249 250.2123 -113423.2564 1065.3246 0.5636 0.0000 35210.4376 -53095.9187 308.4920 -88306.3563 -52908.4395 309.2860 -12445.0542 -264.5604 455264.0203 -11.0913 -12.7233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2704000 WRITING COORDINATES TO DCD FILE AT STEP 2704000 WRITING COORDINATES TO RESTART FILE AT STEP 2704000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2704000 FINISHED WRITING RESTART VELOCITIES SMD 2704100 -18.2105 -6.41515 -21.5502 0 0 -39.1954 PRESSURE: 2704100 -11356.7 -131.738 260.991 -131.738 -12278.2 -22.9904 262.761 -26.3727 -13529 GPRESSURE: 2704100 660.108 116.798 23.1155 -41.5824 407.549 -69.6319 80.4439 26.8328 -1587.67 PRESSAVG: 2704100 760.411 -44.1681 105.887 -44.1681 479.841 -14.2485 106.34 -17.9086 -1270.17 GPRESSAVG: 2704100 756.863 -22.6017 104.57 -48.8406 480.328 -18.7934 107.756 -16.184 -1268.1 ENERGY: 2704100 6388.4637 12293.9594 5019.2762 256.9542 -113718.9691 1309.8851 0.8542 0.0000 35296.5945 -53152.9819 309.2468 -88449.5764 -52975.4806 309.4738 -12387.9386 -173.3388 454578.0924 -9.9717 -10.3012 SMD 2704200 -17.7885 -6.48564 -21.593 0 0 -24.6764 PRESSURE: 2704200 -11349.5 17.6484 172.02 17.6484 -11873.1 325.872 180.233 316.602 -13459.5 GPRESSURE: 2704200 697.894 104.949 13.5533 -19.8023 408.666 346.144 -65.1851 426.723 -1421.93 PRESSAVG: 2704200 721.447 -48.5721 192.296 -48.5721 508.612 -55.8481 197.77 -62.6319 -1160.67 GPRESSAVG: 2704200 715.881 -55.4764 197.685 -58.3128 508.889 -52.9924 190.148 -60.31 -1159.91 ENERGY: 2704200 6405.8532 12277.0838 5000.6301 240.5640 -113572.1815 1356.3727 1.3295 0.0000 35096.0012 -53194.3471 307.4893 -88290.3482 -53016.1104 309.2872 -12227.3893 -105.1239 455375.4858 23.1298 21.6190 SMD 2704300 -17.794 -6.23 -21.4711 0 0 -67.3557 PRESSURE: 2704300 -11030.1 140.406 271.335 140.406 -12001.8 116.985 276.899 107.594 -13452.4 GPRESSURE: 2704300 944.372 167.47 -55.234 29.2122 389.92 122.17 41.2458 46.2882 -1198.14 PRESSAVG: 2704300 640.644 -17.1889 89.4974 -17.1889 476.358 -44.0304 95.5848 -54.5896 -1171.3 GPRESSAVG: 2704300 646.012 -27.7601 93.4128 -16.9045 469.793 -40.0359 96.1617 -50.6559 -1166.38 ENERGY: 2704300 6430.7430 12234.6697 5041.8944 245.1031 -113453.4501 1258.6823 2.1094 0.0000 35067.7975 -53172.4508 307.2422 -88240.2483 -52988.5146 308.9686 -12161.4153 45.3848 456055.1381 -18.1005 -16.8602 SMD 2704400 -17.719 -5.58184 -21.6157 0 0 -17.4593 PRESSURE: 2704400 -11501.4 7.4517 -121.835 7.4517 -11768.4 -211.99 -117.094 -222.368 -12929.9 GPRESSURE: 2704400 948.025 -97.3563 46.9878 20.713 728.533 -254.313 -48.0402 -40.4115 -571.477 PRESSAVG: 2704400 675.692 6.67067 100.102 6.67067 471.023 -136.887 105.416 -147.751 -1259.3 GPRESSAVG: 2704400 677.316 12.1322 100.847 7.14026 474.557 -149.711 107.953 -141.396 -1263.07 ENERGY: 2704400 6354.2595 12328.8212 4945.8386 250.4338 -113693.5260 1416.1272 0.9297 0.0000 35257.2190 -53139.8970 308.9018 -88397.1160 -52960.7094 308.9875 -12066.5875 368.3604 454103.0892 -37.5268 -37.0649 SMD 2704500 -17.8306 -5.74981 -21.6268 0 0 -13.9742 PRESSURE: 2704500 -11381.5 -47.1869 13.8541 -47.1869 -11600.1 -681.066 15.1732 -694.983 -13160 GPRESSURE: 2704500 784.043 -115.538 -20.8349 -42.6559 505.498 -272.069 -64.4792 -293.73 -852.942 PRESSAVG: 2704500 742.393 -22.2289 73.1116 -22.2289 560.274 -32.8826 74.1104 -43.3345 -1206.49 GPRESSAVG: 2704500 732.943 -26.6448 73.5688 -22.2248 558.255 -25.4827 71.9227 -49.3495 -1209.01 ENERGY: 2704500 6366.1877 12176.4430 5032.7471 243.2775 -113502.0640 1218.8536 0.6338 0.0000 35364.8873 -53099.0339 309.8451 -88463.9212 -52905.3198 309.4866 -12047.1816 145.5330 455091.7349 32.0579 27.3958 SMD 2704600 -18.0983 -6.37819 -21.5587 0 0 -37.9834 PRESSURE: 2704600 -11285.1 -259.677 120.648 -259.677 -11361.6 -482.269 120.742 -486.6 -12762.7 GPRESSURE: 2704600 643.143 -123.918 146.228 -293.353 721.673 95.0233 20.8456 -152.044 -872.578 PRESSAVG: 2704600 685.427 -146.036 86.3689 -146.036 528.327 -83.0874 87.6099 -91.9827 -1179.61 GPRESSAVG: 2704600 695.55 -138.789 81.0382 -141.372 522.463 -83.4526 88.4985 -94.2291 -1180.57 ENERGY: 2704600 6447.2515 12213.5450 4973.7510 244.7193 -113399.8658 1190.5032 0.6883 0.0000 35225.9604 -53103.4473 308.6280 -88329.4077 -52919.1815 308.6066 -11803.1212 164.0793 454768.0423 11.3815 12.4808 SMD 2704700 -17.9867 -6.78551 -21.4754 0 0 -67.2473 PRESSURE: 2704700 -11402 125.284 72.544 125.284 -10802.6 -329.833 65.5737 -327.874 -12688.1 GPRESSURE: 2704700 857.051 135.879 196 -31.8191 1170.32 165.104 160 92.7976 -836.896 PRESSAVG: 2704700 585.456 -112.695 138.703 -112.695 474.451 3.80895 133.984 3.24112 -1099.58 GPRESSAVG: 2704700 585.8 -121.814 141.949 -120.181 487.612 5.6212 144.91 -0.454917 -1098.67 ENERGY: 2704700 6325.3663 12257.5361 5040.5096 255.0164 -113603.1060 1313.4477 0.7059 0.0000 35317.1779 -53093.3461 309.4271 -88410.5240 -52903.6338 309.0201 -11630.8918 396.8245 455250.1702 -13.2244 -8.4199 SMD 2704800 -18.054 -6.26195 -21.2996 0 0 -128.686 PRESSURE: 2704800 -11555.3 223.7 -180.753 223.7 -12014.6 55.8758 -187.683 58.1741 -13393.4 GPRESSURE: 2704800 573.955 92.4447 -160.421 168.641 354.881 42.1096 -302.1 154.186 -1494.52 PRESSAVG: 2704800 711.455 -6.16522 110.527 -6.16522 412.568 1.68558 104.237 3.5924 -1051.1 GPRESSAVG: 2704800 712.847 -1.20779 98.9312 5.85683 407.867 -0.0579381 103.148 -3.12242 -1050.67 ENERGY: 2704800 6338.8427 12235.9519 5079.1042 281.4065 -113500.9016 1242.3683 1.1872 0.0000 35186.9000 -53135.1407 308.2857 -88322.0407 -52948.6969 309.1295 -12321.0966 -188.5604 455474.5011 24.3090 23.3468 SMD 2704900 -17.9224 -5.41462 -21.492 0 0 -62.1749 PRESSURE: 2704900 -11827.4 30.8504 200.754 30.8504 -11516.1 -52.3397 203.304 -58.2601 -13462 GPRESSURE: 2704900 542.901 123.669 -1.94287 55.6447 725.79 22.2835 -22.4889 18.5624 -1361.23 PRESSAVG: 2704900 595.703 57.5275 68.4874 57.5275 458.803 -33.9421 66.8559 -35.3454 -1040.79 GPRESSAVG: 2704900 600.534 52.8662 78.2206 51.7542 464.999 -40.4435 61.1653 -24.0339 -1033.98 ENERGY: 2704900 6366.0864 12073.9700 4972.3721 235.4103 -113371.1227 1258.5543 0.4843 0.0000 35312.0160 -53152.2293 309.3819 -88464.2453 -52968.9584 309.3885 -12268.5259 -30.8468 455996.4561 4.5708 10.5194 SMD 2705000 -17.616 -5.02842 -22.0816 0 -0 142.289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2705000 -12825.1 28.7081 68.1487 28.7081 -12333.7 327.655 67.5577 320.735 -13382 GPRESSURE: 2705000 -247.726 -119.874 39.4584 71.1197 171.363 212.235 -69.5691 110.291 -1300.53 PRESSAVG: 2705000 635.49 34.1414 97.6847 34.1414 503.189 -27.7685 98.8248 -34.595 -1103.97 GPRESSAVG: 2705000 630.397 44.9108 90.7904 30.7039 503.098 -21.2638 89.7714 -40.0485 -1104.03 TIMING: 2705000 CPU: 33159.2, 0.0228572/step Wall: 33159.2, 0.0228572/step, 28.9143 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2705000 6467.3069 12214.5452 4981.5708 259.6732 -113666.6494 1432.8108 1.6687 0.0000 35188.4592 -53120.6146 308.2994 -88309.0738 -52939.8150 308.9799 -12846.9213 -458.9637 456273.7110 11.5707 9.8221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2705000 WRITING COORDINATES TO DCD FILE AT STEP 2705000 WRITING COORDINATES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART VELOCITIES SMD 2705100 -17.6865 -4.96906 -22.2873 0 -0 213.418 PRESSURE: 2705100 -12166.2 75.8889 388.556 75.8889 -12172.4 225.182 385.806 220.106 -13892.8 GPRESSURE: 2705100 269.137 203.618 265.37 92.5936 173.819 53.0099 142.047 -111.54 -1481.27 PRESSAVG: 2705100 620.731 85.3106 86.5442 85.3106 563.784 78.4517 84.3823 73.4459 -1136.98 GPRESSAVG: 2705100 616.677 81.5923 95.6198 90.2171 551.908 82.5675 97.099 78.4255 -1135.88 ENERGY: 2705100 6359.8004 12354.9309 4971.7619 253.6922 -113495.0257 1293.0076 1.1105 0.0000 35139.6462 -53121.0760 307.8717 -88260.7223 -52936.7302 309.2577 -12743.8160 -346.1038 457576.3893 15.8448 10.9029 SMD 2705200 -17.7359 -5.23506 -22.0586 0 -0 133.604 PRESSURE: 2705200 -11820.9 289.387 -70.5469 289.387 -12129.5 64.9035 -67.6408 55.3173 -13505.9 GPRESSURE: 2705200 574.071 155.317 -171.694 112.696 469.267 -108.337 -252.071 -161.372 -1041.7 PRESSAVG: 2705200 572.643 76.9788 82.1448 76.9788 594.184 -28.2413 82.0545 -34.9041 -1211.84 GPRESSAVG: 2705200 571.985 75.5766 80.0025 70.8014 601.384 -20.7948 70.3144 -28.861 -1223.02 ENERGY: 2705200 6322.7251 12236.6412 5044.5926 230.1639 -113608.9993 1352.0713 0.8535 0.0000 35268.2266 -53153.7252 308.9983 -88421.9518 -52960.0137 308.8721 -12485.4129 0.5459 456682.6331 -15.0042 -16.5504 SMD 2705300 -18.0561 -5.4467 -21.7848 0 -0 38.1584 PRESSURE: 2705300 -11535 100.629 137.831 100.629 -11806.4 -264.1 139.694 -281.578 -13615.1 GPRESSURE: 2705300 586.703 -84.7235 38.0724 92.2687 472.767 -83.3442 -104.43 -233.873 -1726.75 PRESSAVG: 2705300 626.571 -19.3045 46.0368 -19.3045 553.227 -7.05184 51.1494 -19.4717 -1221.18 GPRESSAVG: 2705300 625.066 -25.6906 39.9896 -4.27475 548.325 -5.44406 66.6831 -26.8331 -1217.59 ENERGY: 2705300 6450.4718 12323.2908 5011.2551 243.6250 -113463.4666 1220.3028 0.9303 0.0000 34982.4215 -53231.1694 306.4942 -88213.5909 -53052.3633 308.6859 -12318.8483 -222.4256 456363.3563 -13.7937 -14.7326 SMD 2705400 -18.267 -6.40331 -21.5416 0 0 -46.6878 PRESSURE: 2705400 -12238 7.77253 190.196 7.77253 -12242.8 299.508 185.417 282.378 -13535.7 GPRESSURE: 2705400 132.62 256.039 61.2121 114.782 167.928 378.266 118.491 64.2657 -1548.14 PRESSAVG: 2705400 635.871 64.5962 85.895 64.5962 606.625 -40.6331 85.3078 -56.9592 -1202.19 GPRESSAVG: 2705400 638.037 74.8252 87.1593 54.4808 618.251 -44.4629 79.704 -61.9483 -1213.81 ENERGY: 2705400 6402.2582 12189.1974 5030.3963 258.7508 -113563.6421 1165.5123 1.5649 0.0000 35261.6810 -53254.2811 308.9409 -88515.9622 -53067.2563 308.8101 -12672.1484 -415.8647 456719.0013 13.4338 14.1588 SMD 2705500 -18.3141 -6.82111 -21.5937 0 0 -28.949 PRESSURE: 2705500 -11342.7 -214.783 -40.8742 -214.783 -11207 285.096 -48.1583 284.169 -13648.5 GPRESSURE: 2705500 882.686 -135.296 8.11776 -108.125 824.463 295.519 144.197 30.5963 -1102.07 PRESSAVG: 2705500 666.254 60.6772 -0.724622 60.6772 616.09 28.4929 -9.01043 20.9877 -1226.33 GPRESSAVG: 2705500 665.228 63.0578 -3.99084 65.8823 601.294 23.3501 -2.2367 23.0802 -1210.48 ENERGY: 2705500 6312.1369 12328.0660 5055.3597 270.0738 -113795.6117 1364.1122 1.3836 0.0000 35215.2758 -53249.2038 308.5343 -88464.4795 -53057.0820 308.9958 -12066.0700 201.6914 455713.2048 18.6701 18.6801 SMD 2705600 -18.1478 -6.82761 -21.684 0 -0 2.09414 PRESSURE: 2705600 -11330.1 108.083 133.932 108.083 -11400.6 -205.37 127.246 -191.65 -13471.6 GPRESSURE: 2705600 757.351 33.2006 212.42 186.152 791.698 -239.924 118.923 -292.161 -1304.14 PRESSAVG: 2705600 591.086 34.0592 -72.1868 34.0592 664.851 -33.4988 -75.7702 -28.9699 -1382.76 GPRESSAVG: 2705600 592.627 29.2605 -74.9679 30.9714 669.305 -32.1836 -83.8656 -26.5101 -1382.09 ENERGY: 2705600 6418.9081 12304.7825 5088.3511 264.3172 -114018.1683 1549.7262 1.0707 0.0000 35112.2161 -53278.7965 307.6314 -88391.0125 -53096.3154 308.6544 -12067.4523 81.6356 454330.5454 -42.2751 -40.0528 SMD 2705700 -18.0446 -6.98365 -21.7833 0 -0 36.2491 PRESSURE: 2705700 -12035.5 71.1149 -128.2 71.1149 -11716 -1.52966 -142.19 19.2846 -14051.6 GPRESSURE: 2705700 207.156 130.526 24.9969 38.762 317.579 -154.158 -99.3172 -120.661 -1849.43 PRESSAVG: 2705700 672.372 -0.770246 -96.3794 -0.770246 603.503 -84.4702 -105.971 -66.5826 -1323.8 GPRESSAVG: 2705700 672.999 1.84279 -95.713 1.03759 607.056 -86.065 -113.029 -61.3495 -1323.52 ENERGY: 2705700 6504.9363 12322.1194 5010.0578 241.2557 -113471.4382 937.3849 3.3052 0.0000 35127.2178 -53325.1611 307.7628 -88452.3790 -53141.7846 308.3990 -12601.0354 -441.5656 455134.0753 -15.9743 -14.4887 SMD 2705800 -17.9224 -7.02207 -21.6439 0 0 -12.5514 PRESSURE: 2705800 -12010.2 117.159 -314.926 117.159 -11484.4 -68.3488 -317.891 -63.9108 -14360 GPRESSURE: 2705800 491.135 23.2505 -139.043 -4.83516 669.231 62.1857 -193.608 110.451 -1786.19 PRESSAVG: 2705800 447.759 123.769 -30.4535 123.769 643.841 44.636 -40.7509 58.0981 -1106.88 GPRESSAVG: 2705800 445.976 116.535 -27.2679 129.03 644.476 41.7913 -34.4947 61.7332 -1108.31 ENERGY: 2705800 6362.3224 12158.9933 5060.6717 255.9644 -113268.5722 991.7136 1.3622 0.0000 35064.9360 -53372.6085 307.2172 -88437.5445 -53184.6896 308.2262 -12618.1745 -208.6081 455101.4011 -5.0942 -5.9520 SMD 2705900 -17.7341 -7.12034 -21.6375 0 0 -15.1046 PRESSURE: 2705900 -12155.6 -27.8086 59.1835 -27.8086 -11684.8 372.972 55.4549 371.189 -13654 GPRESSURE: 2705900 352.87 110.73 208.056 102.135 381.527 406.143 -78.0861 419.853 -1412.17 PRESSAVG: 2705900 479.508 154.331 -122.17 154.331 711.662 69.9061 -122.961 71.0542 -1226.91 GPRESSAVG: 2705900 480.074 154.796 -118.782 145.292 705.278 79.7211 -125.791 69.8238 -1232.27 ENERGY: 2705900 6550.2672 12227.3575 4999.5466 232.8054 -113480.6843 1096.8890 1.4606 0.0000 34987.9661 -53384.3918 306.5428 -88372.3579 -53202.7476 307.6704 -12498.1300 -225.9257 454541.3233 -11.9145 -15.6392 SMD 2706000 -17.8164 -7.30084 -21.5046 0 0 -61.6127 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2706000 -11287.1 -124.948 -46.8886 -124.948 -11695.6 -330.46 -45.5071 -332.948 -13342.2 GPRESSURE: 2706000 918.164 9.18577 42.0253 14.7336 513.066 -261.263 13.1549 -157.203 -1032.15 PRESSAVG: 2706000 597.068 95.2888 -43.4283 95.2888 661.287 39.6876 -44.957 37.2469 -1264.86 GPRESSAVG: 2706000 601.867 97.5141 -44.3836 87.7118 658.674 36.9864 -43.6046 36.8069 -1268.27 TIMING: 2706000 CPU: 33182.1, 0.0228897/step Wall: 33182.1, 0.0228897/step, 28.9492 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2706000 6384.5890 12146.9180 4985.1273 241.8211 -113625.8134 1288.2469 0.6747 0.0000 35078.4594 -53499.9771 307.3356 -88578.4365 -53312.4787 306.6715 -12108.3247 133.0262 455214.4534 -2.1674 -2.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2706000 WRITING COORDINATES TO DCD FILE AT STEP 2706000 WRITING COORDINATES TO RESTART FILE AT STEP 2706000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2706000 FINISHED WRITING RESTART VELOCITIES SMD 2706100 -17.949 -6.75617 -21.3538 0 0 -114.348 PRESSURE: 2706100 -11659 40.5754 -49.1696 40.5754 -11224.8 326.742 -48.4827 323.871 -13965.4 GPRESSURE: 2706100 534.084 68.2601 32.5207 60.1259 565.209 231.677 36.4962 265.022 -1538.75 PRESSAVG: 2706100 589.79 51.1516 -92.0747 51.1516 691.331 -20.0659 -90.5888 -25.7762 -1361.74 GPRESSAVG: 2706100 591.571 56.4431 -95.6093 59.16 684.211 -13.0557 -78.6326 -38.7393 -1352.99 ENERGY: 2706100 6443.4570 12290.7898 5024.9743 257.4570 -113695.7631 1105.8911 1.9688 0.0000 35050.3472 -53520.8777 307.0893 -88571.2249 -53338.7747 307.2057 -12283.0487 -146.4851 454862.3392 -26.8745 -25.7372 SMD 2706200 -17.8554 -5.99191 -21.6743 0 0 -3.35369 PRESSURE: 2706200 -11113.1 -88.8792 195.916 -88.8792 -11619.9 560.436 192.408 553.111 -13614.6 GPRESSURE: 2706200 1017.87 99.9666 51.7406 -72.4159 604.391 335.24 -8.48496 370.934 -1308.74 PRESSAVG: 2706200 601.198 19.0744 3.74816 19.0744 774.698 135.678 1.36075 131.743 -1386.38 GPRESSAVG: 2706200 594.199 17.8632 13.8178 18.2324 785.036 115.01 -17.1117 140.516 -1384.37 ENERGY: 2706200 6390.5737 12187.5617 5011.0534 247.0895 -113655.6134 1182.8889 1.7794 0.0000 35053.3222 -53581.3446 307.1154 -88634.6668 -53401.0490 308.1703 -12115.8350 104.5050 453652.8054 -3.4948 -1.7115 SMD 2706300 -17.4591 -5.6106 -22.1277 0 -0 153.799 PRESSURE: 2706300 -11702.4 184.662 219.28 184.662 -11334.8 -51.0001 214.552 -50.793 -13421.2 GPRESSURE: 2706300 728.901 183.403 5.91823 101.641 757.492 -247.092 43.427 -38.3764 -1221.87 PRESSAVG: 2706300 575.934 109.031 -10.1335 109.031 651.701 -50.3874 -13.9601 -51.2057 -1240.59 GPRESSAVG: 2706300 590.36 96.2655 -24.3207 108.306 652.961 -42.2606 -2.19223 -44.1422 -1249.2 ENERGY: 2706300 6470.0741 12260.7722 5011.9975 244.3835 -113875.3624 1276.0240 1.6956 0.0000 35056.0261 -53554.3894 307.1391 -88610.4154 -53357.9666 307.8824 -12152.8141 88.1757 454466.2558 -4.3186 -1.9601 SMD 2706400 -17.6012 -5.51365 -22.1927 0 -0 176.036 PRESSURE: 2706400 -11890.5 100.52 -112.337 100.52 -11491.1 79.9852 -111.459 80.6532 -13959.5 GPRESSURE: 2706400 480.966 -107.932 13.4532 99.6633 774.703 40.6959 73.2602 -68.5106 -1469.08 PRESSAVG: 2706400 515.37 113.041 -148.994 113.041 678.068 -43.399 -151.126 -43.6142 -1333.22 GPRESSAVG: 2706400 512.833 120.057 -137.732 109.268 671.275 -37.8877 -146.759 -61.1787 -1322.54 ENERGY: 2706400 6357.3464 12268.1707 4988.1192 246.8269 -113389.8557 1022.7276 1.7077 0.0000 34878.4110 -53626.5462 305.5829 -88504.9573 -53446.7521 307.3902 -12447.0362 -71.1371 455061.4839 -46.5957 -46.1423 SMD 2706500 -17.7448 -5.59518 -21.7955 0 -0 37.6956 PRESSURE: 2706500 -12413.4 371.032 10.2126 371.032 -12186.6 174.005 16.2281 174.872 -13680 GPRESSURE: 2706500 216.844 303.269 -36.8156 288.761 567.083 87.9984 -96.9635 48.0266 -1321.86 PRESSAVG: 2706500 491.694 1.00655 -117.083 1.00655 735.532 -3.60896 -115.032 -1.7958 -1224.52 GPRESSAVG: 2706500 483.06 9.33988 -119.698 10.4066 733.983 -15.7591 -120.473 7.95923 -1225.2 ENERGY: 2706500 6402.5663 12182.0983 4993.8811 225.5194 -113771.1954 1189.5254 3.1758 0.0000 35047.1440 -53727.2851 307.0613 -88774.4291 -53541.0814 307.8342 -12759.9896 -179.3114 454040.1385 0.9018 -2.7191 SMD 2706600 -17.729 -6.02051 -21.9961 0 -0 107.028 PRESSURE: 2706600 -11707.1 186.565 -72.8603 186.565 -11252.9 108.889 -65.5073 111.412 -13304.3 GPRESSURE: 2706600 889.765 47.7624 16.4991 127.62 1062.48 38.0702 -178.82 -24.4697 -962.648 PRESSAVG: 2706600 501.299 37.118 -181.52 37.118 747.568 59.6075 -172.45 62.4526 -1206.31 GPRESSAVG: 2706600 499.641 33.6164 -178.836 34.3538 747.715 65.807 -181.501 63.8096 -1204.97 ENERGY: 2706600 6305.4371 12233.5602 4947.2203 220.9222 -114169.2228 1423.2972 2.2257 0.0000 35186.6364 -53849.9238 308.2834 -89036.5602 -53659.9113 308.1795 -12088.1079 329.8659 453652.7449 14.1847 14.1283 SMD 2706700 -17.7553 -6.13214 -22.1404 0 -0 156.798 PRESSURE: 2706700 -11757.2 32.4781 -451.926 32.4781 -11279.5 15.3127 -450.035 18.0322 -13524.9 GPRESSURE: 2706700 432.033 -68.6962 -192.336 -13.1653 512.22 -236.253 -271.566 68.2682 -1325.93 PRESSAVG: 2706700 552.304 43.4912 -200.805 43.4912 588.784 104.783 -195.012 110.917 -1232.68 GPRESSAVG: 2706700 549.972 38.9902 -200.023 43.9212 593.196 104.29 -177.163 106.772 -1241.71 ENERGY: 2706700 6440.1923 12183.2809 4955.8381 230.6265 -113895.5625 1237.4431 1.0773 0.0000 35010.4661 -53836.6383 306.7399 -88847.1044 -53652.2472 306.9074 -12187.1731 -127.2250 453863.2409 -30.5295 -32.8472 SMD 2706800 -18.0575 -6.37011 -21.8293 0 -0 48.3934 PRESSURE: 2706800 -11522.3 -241.978 -317.937 -241.978 -11416.2 55.3026 -316.777 49.1883 -13070.4 GPRESSURE: 2706800 787.433 -156.546 -164.882 -297.702 1079.11 -4.35182 -74.5137 197.71 -902.485 PRESSAVG: 2706800 612.261 -60.887 -104.909 -60.887 591.549 -19.5217 -103.927 -23.2038 -1121.54 GPRESSAVG: 2706800 619.174 -47.259 -102.773 -61.5039 597.82 -14.1761 -117.452 -20.5071 -1120.03 ENERGY: 2706800 6398.1946 12182.0130 4951.0187 219.3648 -114108.5047 1394.0263 1.2956 0.0000 35087.2086 -53875.3831 307.4123 -88962.5916 -53694.6576 306.8991 -12002.9543 321.3531 453192.6866 27.4217 32.3195 SMD 2706900 -18.2933 -7.0661 -21.6859 0 0 -1.76619 PRESSURE: 2706900 -11741.3 -147.236 -250.29 -147.236 -11899.7 44.8884 -248.439 47.3887 -13046.7 GPRESSURE: 2706900 494.698 -20.579 23.2185 -146.929 584.822 44.0221 90.8191 26.9772 -1108.42 PRESSAVG: 2706900 651.436 10.1301 -46.9771 10.1301 494.102 61.5321 -45.9265 59.3127 -1192.38 GPRESSAVG: 2706900 653.856 -0.744104 -41.0863 19.9452 498.44 62.3469 -52.3729 47.6372 -1198.32 ENERGY: 2706900 6412.1901 12072.8136 4971.0787 244.2705 -114176.1738 1484.2117 1.2841 0.0000 35193.8391 -53796.4859 308.3465 -88990.3250 -53612.6804 307.3004 -12229.2566 -9.6316 453068.1642 -15.6137 -15.3397 SMD 2707000 -18.154 -6.96394 -21.7918 0 -0 34.672 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2707000 -11515.1 123.95 -416.25 123.95 -11386.8 261.657 -407.97 267.833 -13303.3 GPRESSURE: 2707000 916.587 104.521 -93.8329 92.7793 876.806 -20.0769 6.90699 181.725 -1177.54 PRESSAVG: 2707000 721.826 -9.91204 -203.554 -9.91204 555.059 17.127 -197.347 22.9458 -1303.61 GPRESSAVG: 2707000 716.238 -3.45333 -210.895 -29.835 553.479 16.214 -180.725 29.3527 -1298.14 TIMING: 2707000 CPU: 33205, 0.0228887/step Wall: 33205, 0.0228887/step, 28.9415 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2707000 6297.9678 12149.5170 4999.7807 257.0926 -114178.6158 1610.1653 1.4247 0.0000 35076.1360 -53786.5317 307.3153 -88862.6677 -53598.8292 307.2808 -12068.3975 205.2848 453400.6696 -8.9074 -9.4733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2707000 WRITING COORDINATES TO DCD FILE AT STEP 2707000 WRITING COORDINATES TO RESTART FILE AT STEP 2707000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2707000 FINISHED WRITING RESTART VELOCITIES SMD 2707100 -17.9603 -6.31518 -21.9125 0 -0 76.247 PRESSURE: 2707100 -11936.5 21.0024 50.7683 21.0024 -11687 98.0632 64.0363 112.486 -13226.1 GPRESSURE: 2707100 852.332 111.597 84.2462 68.8794 1085.93 24.5558 163.917 -36.5685 -1168.88 PRESSAVG: 2707100 727.822 69.3077 -72.0884 69.3077 567.578 45.4039 -58.8682 58.5063 -1248.12 GPRESSAVG: 2707100 732.652 59.6558 -79.3907 80.8748 565.102 43.2014 -66.3669 71.3251 -1251.43 ENERGY: 2707100 6368.8790 12129.7259 4996.7778 235.0503 -113830.8818 1267.4590 2.4367 0.0000 35019.9950 -53810.5581 306.8234 -88830.5532 -53624.7799 307.0652 -12283.1954 256.4620 453631.8168 15.7594 15.4418 SMD 2707200 -17.5606 -5.61246 -21.9579 0 -0 91.6877 PRESSURE: 2707200 -12126.3 -54.4718 -210.724 -54.4718 -12712.8 -81.0186 -206.928 -69.3073 -14218.4 GPRESSURE: 2707200 352.273 18.9677 54.8072 19.848 45.7472 -58.6161 -59.8659 -72.652 -2011.69 PRESSAVG: 2707200 663.42 71.6134 -115.842 71.6134 699.242 58.1297 -110.097 73.2468 -1368.1 GPRESSAVG: 2707200 662.996 65.9726 -109.936 74.1458 695.516 67.7973 -112.384 66.4713 -1366.93 ENERGY: 2707200 6483.3325 12214.5728 4996.5688 237.9876 -114046.0411 1320.2666 1.0977 0.0000 34963.3019 -53828.9131 306.3267 -88792.2151 -53641.5178 306.4407 -13019.1343 -537.8897 453111.2305 -1.8131 -2.8071 LDB: ============= START OF LOAD BALANCING ============== 33217.1 LDB: ============== END OF LOAD BALANCING =============== 33217.1 SMD 2707300 -17.3622 -5.25475 -21.5718 0 0 -42.7953 PRESSURE: 2707300 -10684.6 66.8727 -542.703 66.8727 -12252.4 -263.969 -539.516 -251.616 -13562.7 GPRESSURE: 2707300 1182.04 -58.8303 -250.135 229.443 299.194 -145.164 -65.729 -18.9131 -1394.97 PRESSAVG: 2707300 809.688 -26.6416 -105.117 -26.6416 582.729 18.0295 -102.795 29.5767 -1327.87 GPRESSAVG: 2707300 798.17 -9.00932 -111.791 -32.4808 575.379 17.0157 -102.282 21.5069 -1325.31 ENERGY: 2707300 6430.3033 12164.8236 5002.6270 232.6926 -113794.2930 1112.8361 1.6119 0.0000 35000.3546 -53849.0439 306.6513 -88849.3985 -53667.9626 307.0774 -12166.5935 28.7528 453952.9648 21.5150 16.0801 LDB: ============= START OF LOAD BALANCING ============== 33219.4 LDB: TIME 33219.4 LOAD: AVG 1.51135 MAX 1.55059 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23075 LDB: TIME 33219.4 LOAD: AVG 1.51135 MAX 1.55059 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23075 LDB: ============== END OF LOAD BALANCING =============== 33219.4 SMD 2707400 -17.681 -5.67584 -21.9204 0 -0 77.9395 PRESSURE: 2707400 -11544.8 177.343 143.611 177.343 -11318.2 -195.323 148.538 -189.297 -12981.1 GPRESSURE: 2707400 660.061 155.569 56.5313 218.858 678.499 -60.1316 49.5084 39.4905 -988.389 PRESSAVG: 2707400 692.752 77.612 -44.7037 77.612 573.202 -45.2045 -42.0109 -37.8066 -1230.4 GPRESSAVG: 2707400 704.262 63.1873 -45.6121 79.3787 570.918 -51.5302 -39.2849 -25.7137 -1231.54 ENERGY: 2707400 6384.5295 12105.7462 5063.2797 242.3893 -113789.4259 1283.5356 0.7364 0.0000 34909.6261 -53799.5833 305.8564 -88709.2093 -53613.8460 306.4850 -11948.0396 116.7235 453370.9142 11.8497 14.5459 SMD 2707500 -17.9768 -5.95537 -22.1029 0 -0 141.005 PRESSURE: 2707500 -11873.6 228.944 59.6505 228.944 -11679.9 -167.866 58.9236 -160.194 -13609.4 GPRESSURE: 2707500 340.248 -29.7646 23.542 130.083 294.879 -188.286 57.5254 119.217 -1665.35 PRESSAVG: 2707500 596.435 114.297 0.0723243 114.297 659.992 -84.3456 1.47819 -78.932 -1279.76 GPRESSAVG: 2707500 602.873 122.683 -4.28055 106.316 676.366 -91.1109 -4.89702 -83.0755 -1282.09 ENERGY: 2707500 6416.0482 12005.4001 5050.3405 263.5124 -113684.7078 1130.0989 0.7292 0.0000 35082.7939 -53735.7846 307.3736 -88818.5785 -53547.1639 306.4806 -12387.6335 -343.4068 454010.7205 -7.7781 -0.9490 SMD 2707600 -17.7223 -5.55099 -21.5681 0 0 -45.1244 PRESSURE: 2707600 -11942.6 184.688 -125.798 184.688 -11509.8 -370.163 -123.031 -361.568 -13471.2 GPRESSURE: 2707600 706.473 164.889 -71.878 -26.1709 787.094 -47.5457 64.8857 -103.412 -1154.82 PRESSAVG: 2707600 643.272 22.6104 -92.0581 22.6104 621.486 67.0568 -90.5251 76.3346 -1213 GPRESSAVG: 2707600 642.654 23.6633 -79.4249 26.4288 625.286 72.1009 -84.8816 78.0326 -1214.85 ENERGY: 2707600 6502.8541 12097.2939 5007.5452 249.1758 -113648.8136 1187.2560 0.6010 0.0000 34776.3427 -53827.7449 304.6887 -88604.0876 -53643.0648 306.8262 -12307.8588 112.9156 453698.0899 17.2525 17.6958 SMD 2707700 -17.3657 -5.49173 -21.6135 0 0 -29.6876 PRESSURE: 2707700 -12473.4 198.475 237.364 198.475 -12674.7 -195.645 249.51 -187.835 -14331.3 GPRESSURE: 2707700 240.763 161.554 -58.241 167.75 -31.5604 -185.87 30.1204 -214.503 -1933.73 PRESSAVG: 2707700 599.808 -12.327 18.0687 -12.327 709.176 -113.672 27.0962 -107.147 -1368.9 GPRESSAVG: 2707700 603.521 -20.7795 13.718 -11.6051 699.332 -109.995 34.5988 -111.338 -1367.86 ENERGY: 2707700 6474.0171 12171.2200 4996.7648 243.1657 -113745.2389 1096.4980 1.1815 0.0000 34835.4429 -53926.9489 305.2065 -88762.3918 -53740.1955 306.4881 -13159.7957 -574.8412 453519.8931 -19.9705 -21.6683 SMD 2707800 -17.922 -5.88878 -21.6629 0 0 -12.8722 PRESSURE: 2707800 -11387.2 100.405 -80.0756 100.405 -11470.8 27.0332 -69.6709 32.8669 -13495.2 GPRESSURE: 2707800 1341.93 35.6053 -213.834 65.1231 1090.7 117.876 -129.714 98.6071 -987.722 PRESSAVG: 2707800 631.35 16.7747 -50.6106 16.7747 715.787 -103.937 -36.4018 -96.8772 -1276.21 GPRESSAVG: 2707800 619.053 12.9312 -47.3292 23.4893 716.428 -94.7691 -56.9643 -91.8971 -1271.17 ENERGY: 2707800 6347.5518 12289.5646 5023.3513 262.2335 -114270.6773 1577.4135 1.2099 0.0000 35007.3585 -53761.9944 306.7127 -88769.3529 -53572.9427 307.4099 -12117.7481 481.6353 453161.6118 23.6409 21.4368 SMD 2707900 -18.1484 -6.47178 -21.5719 0 0 -44.8424 PRESSURE: 2707900 -12311.6 192.175 -142.6 192.175 -11906.6 -369.074 -133.729 -354.066 -13756.6 GPRESSURE: 2707900 394.974 144.584 1.95117 206.336 231.667 -444.382 110.162 -129.802 -1649.18 PRESSAVG: 2707900 750.816 -69.8598 -141.45 -69.8598 579.475 -50.2976 -130.724 -38.0586 -1291.27 GPRESSAVG: 2707900 746.666 -69.1747 -141.767 -76.5827 577.146 -55.295 -114.216 -35.8566 -1295.54 ENERGY: 2707900 6326.1949 12214.0754 4928.7155 253.3203 -113819.0293 1127.5901 1.4607 0.0000 35183.1399 -53784.5326 308.2528 -88967.6725 -53590.8702 307.2768 -12658.2520 -340.8474 454351.8167 13.0088 9.4246 SMD 2708000 -18.2089 -6.9685 -21.7137 0 -0 4.06494 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2708000 -12369.7 -5.2864 -115.342 -5.2864 -11145.9 -139.904 -110.536 -136.163 -13646.7 GPRESSURE: 2708000 228.742 -101.758 2.81565 -20.4752 731.255 -217.584 3.63438 -216.822 -1557.93 PRESSAVG: 2708000 628.376 -17.9353 -4.74184 -17.9353 650.759 -65.6955 5.19026 -57.2854 -1296.81 GPRESSAVG: 2708000 624.526 -17.1623 -10.3367 -15.2115 651.104 -61.9366 3.44765 -69.879 -1299.37 TIMING: 2708000 CPU: 33227.9, 0.0228931/step Wall: 33227.9, 0.022893/step, 28.9406 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2708000 6417.2052 12274.3396 4969.0886 244.2560 -113817.9798 1176.7266 0.5858 0.0000 34943.4646 -53792.3134 306.1529 -88735.7780 -53606.4121 308.0781 -12387.4335 -199.3107 454266.7539 -5.8931 -7.9147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2708000 WRITING COORDINATES TO DCD FILE AT STEP 2708000 WRITING COORDINATES TO RESTART FILE AT STEP 2708000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2708000 FINISHED WRITING RESTART VELOCITIES SMD 2708100 -18.3481 -7.10706 -21.5417 0 0 -56.025 PRESSURE: 2708100 -11851.5 133.775 -255.361 133.775 -11494.8 59.2024 -254.582 60.1946 -13342.8 GPRESSURE: 2708100 450.301 113.48 -341.736 208.852 668.486 9.1479 -188.733 144.114 -1316.72 PRESSAVG: 2708100 726.918 72.8304 -39.3542 72.8304 628.277 12.4224 -37.064 16.654 -1368.53 GPRESSAVG: 2708100 738.63 82.4998 -39.9959 70.8522 626.053 4.52812 -44.5885 22.0243 -1359.7 ENERGY: 2708100 6389.1954 12174.8385 5015.2844 242.8415 -114011.7355 1343.2261 1.4605 0.0000 35041.1543 -53803.7347 307.0088 -88844.8890 -53618.1156 306.8071 -12229.7031 -65.9784 454125.1615 -4.4451 1.6604 SMD 2708200 -18.6353 -7.26904 -21.4596 0 0 -84.8905 PRESSURE: 2708200 -11674.2 -82.1813 -351.828 -82.1813 -11894.8 -145.28 -355.651 -145.995 -13095.4 GPRESSURE: 2708200 390.221 -115.433 -222.556 126.744 353.541 -159.247 -227.554 -17.2723 -932.629 PRESSAVG: 2708200 634.681 21.1826 -59.7483 21.1826 647.874 -96.9568 -60.3385 -93.596 -1236.43 GPRESSAVG: 2708200 627.483 26.6651 -51.1771 20.819 653.284 -96.8774 -56.0604 -85.9108 -1237.74 ENERGY: 2708200 6438.8825 12171.1827 5003.6897 244.3906 -113622.6912 1037.1300 2.7818 0.0000 34873.1943 -53851.4396 305.5372 -88724.6340 -53660.2428 306.9080 -12221.4785 -62.9555 454625.9321 15.3746 14.3409 SMD 2708300 -18.5152 -7.55922 -21.653 0 0 -18.0638 PRESSURE: 2708300 -11366.8 -200.595 -172.331 -200.595 -11415 136.759 -168.822 132.12 -13295.3 GPRESSURE: 2708300 973.913 -16.1606 -229.46 -84.1454 1074.82 -147.335 -82.7101 -190.191 -809.675 PRESSAVG: 2708300 665.264 107.191 17.7332 107.191 604.481 11.4852 17.0633 8.17262 -1317.58 GPRESSAVG: 2708300 667.206 95.1906 8.2761 92.5581 614.374 -2.82041 25.8333 5.77103 -1323.16 ENERGY: 2708300 6474.5950 12163.4849 4955.8308 251.9348 -113959.6071 1279.9033 1.3563 0.0000 35084.3085 -53748.1934 307.3869 -88832.5019 -53568.3443 307.0151 -12025.7088 413.0188 453278.6248 -15.9462 -13.8589 SMD 2708400 -18.7979 -6.91634 -21.4476 0 0 -89.7669 PRESSURE: 2708400 -11726 -332.015 -171.801 -332.015 -11849.9 144.586 -159.751 135.507 -13730.9 GPRESSURE: 2708400 547.137 -175.023 -350.756 -54.5113 566.373 116.826 -56.2737 73.8373 -1332.45 PRESSAVG: 2708400 598.779 -1.03642 -28.0395 -1.03642 682.517 -137.969 -25.868 -140.407 -1237.07 GPRESSAVG: 2708400 600.668 3.31102 -31.1226 18.6911 676.442 -123.069 -35.5438 -148.214 -1238.64 ENERGY: 2708400 6439.5507 12088.1969 4914.7199 243.5773 -113651.2386 1178.0869 1.3006 0.0000 35022.8252 -53762.9812 306.8482 -88785.8064 -53580.7602 307.6817 -12435.5972 -72.9797 455240.7002 14.7428 12.8217 SMD 2708500 -18.5135 -6.58509 -21.5391 0 0 -58.3391 PRESSURE: 2708500 -11371.6 -108.952 222.326 -108.952 -11822 38.9138 221.388 31.9823 -14069.2 GPRESSURE: 2708500 695.411 -237.123 60.9766 -146.683 691.422 49.3382 174.221 208.882 -1411.52 PRESSAVG: 2708500 618.838 -4.79042 61.9749 -4.79042 623.126 -29.8902 77.835 -41.9922 -1212.69 GPRESSAVG: 2708500 608.242 3.32462 66.9525 -5.806 618.608 -25.1695 78.4636 -35.7587 -1212.7 ENERGY: 2708500 6358.2007 12076.2962 4998.5050 256.0249 -113664.0795 1070.3233 1.1799 0.0000 35236.0843 -53667.4651 308.7167 -88903.5494 -53477.5895 307.3998 -12420.9188 -8.2304 455643.0043 9.7586 4.7158 SMD 2708600 -17.7363 -6.3825 -21.2115 0 0 -172.497 PRESSURE: 2708600 -11013.2 -11.5955 442.363 -11.5955 -11819.1 -214.187 443.71 -218.989 -13636.7 GPRESSURE: 2708600 1183.56 -118.388 204.29 -148.23 757.176 -215.766 185.953 -84.9239 -1199.85 PRESSAVG: 2708600 683.945 -5.36121 27.6958 -5.36121 730.888 -70.573 25.3566 -77.7191 -1327.59 GPRESSAVG: 2708600 684.932 -6.50087 29.1436 -8.88006 729.622 -73.3773 20.6105 -80.9712 -1321.28 ENERGY: 2708600 6473.3284 12108.3295 4937.6044 256.1490 -114002.3336 1559.7175 1.2516 0.0000 35004.0718 -53661.8815 306.6839 -88665.9533 -53473.1606 306.9099 -12156.3625 246.9631 454801.2819 29.0825 31.0906 SMD 2708700 -17.5672 -5.94583 -21.4006 0 0 -107.142 PRESSURE: 2708700 -11694.6 63.6785 25.9236 63.6785 -11723.5 -251.217 34.5341 -252.819 -13811.7 GPRESSURE: 2708700 259.194 -175.525 -100.505 -93.7999 199.999 -191.07 -247.891 -40.1021 -1828.64 PRESSAVG: 2708700 668.893 32.7365 23.2637 32.7365 484.577 -162.781 29.2652 -165.313 -1203.89 GPRESSAVG: 2708700 676.966 16.8968 19.2972 39.0019 476.204 -171.094 28.2191 -169.595 -1211.36 ENERGY: 2708700 6410.3100 12388.8448 4932.4006 239.6967 -113198.7806 943.8799 1.6289 0.0000 34630.6320 -53651.3876 303.4121 -88282.0196 -53471.1419 306.2101 -12409.9257 -456.4828 456356.0798 -16.8058 -19.3966 SMD 2708800 -18.4069 -6.64014 -21.6657 0 0 -15.3891 PRESSURE: 2708800 -10992.8 -110.48 -113.924 -110.48 -11711.6 -90.5062 -104.524 -88.2009 -13687.1 GPRESSURE: 2708800 466.732 -96.1577 -231.474 38.5426 382.986 6.07688 -207.952 -54.6086 -1433.3 PRESSAVG: 2708800 774.355 75.6467 30.6064 75.6467 455.69 -131.765 36.662 -130.29 -1264.87 GPRESSAVG: 2708800 775.258 86.1172 41.3368 73.9404 461.845 -130.097 46.5476 -122.958 -1263.49 ENERGY: 2708800 6323.3612 12077.0727 4999.7789 245.7226 -113587.5213 1191.8085 1.3111 0.0000 35076.6891 -53671.7771 307.3201 -88748.4662 -53481.3222 306.3504 -12130.4825 -194.5259 455382.5363 -11.6070 -8.7964 SMD 2708900 -18.8371 -7.17934 -21.2894 0 0 -146.454 PRESSURE: 2708900 -11305.2 202.362 -34.8541 202.362 -11555.2 -275.135 -38.7813 -279.682 -13337.4 GPRESSURE: 2708900 807.215 125.719 -204.505 226.513 682.304 -265.096 -28.6229 -269.839 -1242.3 PRESSAVG: 2708900 708.992 60.6133 84.0626 60.6133 497.055 -168.54 86.2651 -171.645 -1247.36 GPRESSAVG: 2708900 711.245 63.4504 84.6667 65.7717 505.358 -169.026 84.9749 -173.883 -1236.92 ENERGY: 2708900 6309.4736 12220.2042 4951.4785 240.3843 -114137.7927 1492.4988 0.6806 0.0000 35200.0127 -53723.0601 308.4006 -88923.0727 -53535.6965 307.4029 -12065.9316 82.4075 454046.5269 -13.7707 -6.7712 SMD 2709000 -18.6655 -6.81691 -21.1093 0 0 -209.377 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2709000 -11521.9 89.9169 185.546 89.9169 -11781.4 152.419 184.302 143.431 -13134.6 GPRESSURE: 2709000 574.037 152.593 342.089 142.919 622.823 -6.6082 -33.5376 -107.52 -1128.22 PRESSAVG: 2709000 685.363 73.3868 -16.0714 73.3868 561.847 -33.8395 2.5899 -45.4214 -1290.38 GPRESSAVG: 2709000 690.651 72.291 -18.2306 59.2288 561.486 -35.3846 0.829161 -49.9974 -1298.68 TIMING: 2709000 CPU: 33250.7, 0.0228185/step Wall: 33250.7, 0.0228185/step, 28.84 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2709000 6368.5905 12170.1225 5092.6922 248.0647 -113879.5625 1318.1785 1.2890 0.0000 34947.6711 -53732.9539 306.1898 -88680.6250 -53546.8001 307.7391 -12145.9684 22.8792 454920.4609 -14.3912 -15.5158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2709000 WRITING COORDINATES TO DCD FILE AT STEP 2709000 WRITING COORDINATES TO RESTART FILE AT STEP 2709000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2709000 FINISHED WRITING RESTART VELOCITIES SMD 2709100 -18.0418 -7.34151 -21.058 0 0 -227.53 PRESSURE: 2709100 -11650.5 331.07 144.191 331.07 -11757.7 250.416 144.268 239.372 -13578.8 GPRESSURE: 2709100 495.839 143.032 303.584 36.2963 573.123 53.9144 283.486 87.8492 -1030.55 PRESSAVG: 2709100 861.767 52.6329 85.9488 52.6329 507.096 -50.5703 86.9671 -57.2879 -1215.81 GPRESSAVG: 2709100 859.285 54.828 84.079 56.2757 503.482 -42.456 88.1959 -49.2886 -1218.85 ENERGY: 2709100 6269.2491 12353.4602 5016.9393 234.0093 -114029.6321 1469.5183 1.5726 0.0000 34953.1100 -53731.7733 306.2374 -88684.8833 -53542.2960 306.9516 -12329.0125 12.8036 454623.3526 51.0166 47.9722 SMD 2709200 -17.3882 -7.49914 -21.5575 0 0 -54.3553 PRESSURE: 2709200 -12048.2 348.606 -83.7912 348.606 -12027.8 133.912 -85.5253 127.962 -14079.6 GPRESSURE: 2709200 180.76 185.956 131.439 88.2627 278.704 108.129 84.4263 -27.2372 -1631.31 PRESSAVG: 2709200 738.671 82.5463 76.2058 82.5463 464.015 -110.224 72.801 -121.366 -1324.99 GPRESSAVG: 2709200 736.184 79.8099 80.3259 77.2905 464.733 -108.423 70.9989 -131.253 -1321.48 ENERGY: 2709200 6384.8003 12255.7227 5014.1795 248.8541 -113758.8067 1139.4024 0.7225 0.0000 35029.0623 -53686.0631 306.9029 -88715.1254 -53495.5888 306.7907 -12718.5454 -390.6145 455637.7977 -40.7688 -40.1887 SMD 2709300 -16.8092 -7.84093 -21.733 0 -0 6.25764 PRESSURE: 2709300 -11337.2 356.044 -45.5881 356.044 -11442.9 206.631 -51.6416 198.786 -13080.3 GPRESSURE: 2709300 990.928 225.377 122.535 209.549 594.715 37.7767 -93.8313 -5.97331 -727.473 PRESSAVG: 2709300 696.019 48.9177 63.3953 48.9177 532.341 -36.9738 61.9247 -43.2787 -1236.09 GPRESSAVG: 2709300 698.793 53.2274 59.7645 57.5033 529.388 -38.7818 62.0123 -36.5267 -1240.14 ENERGY: 2709300 6387.0956 12177.9670 4993.5721 256.1824 -113860.0981 1444.7155 0.9211 0.0000 34991.8506 -53607.7938 306.5768 -88599.6444 -53422.2089 307.2392 -11953.4509 286.0566 455088.9650 -2.5759 -3.9850 SMD 2709400 -16.5904 -7.83668 -21.9932 0 -0 96.3125 PRESSURE: 2709400 -11392 202.866 -152.493 202.866 -11799.2 90.6457 -155.496 83.8721 -13716.6 GPRESSURE: 2709400 725.452 160.231 -32.4987 136.107 472.679 -64.1862 -51.6523 64.5723 -1264.61 PRESSAVG: 2709400 664.503 46.474 -49.0079 46.474 581.478 -117.226 -54.8413 -123.216 -1177.09 GPRESSAVG: 2709400 663.953 45.2085 -52.6378 43.0468 581.282 -109.312 -53.8405 -125.673 -1178.43 ENERGY: 2709400 6349.4638 12237.1472 5026.1653 251.1642 -113752.9868 1229.8268 0.4463 0.0000 34963.5281 -53695.2451 306.3287 -88658.7732 -53515.2997 307.6355 -12302.5893 -22.1585 455098.3033 22.9635 22.2696 SMD 2709500 -16.453 -8.06308 -21.6692 0 0 -16.6028 PRESSURE: 2709500 -11342.3 367.44 107.133 367.44 -11153.4 -153.429 96.8176 -154.264 -13799.9 GPRESSURE: 2709500 794.88 153.197 86.1376 290.283 878.739 -66.989 190.665 -69.5113 -1571.11 PRESSAVG: 2709500 722.228 95.3483 -2.29091 95.3483 582.649 -89.5807 -12.6792 -95.7174 -1285.52 GPRESSAVG: 2709500 717.345 89.6202 -0.0939266 98.9846 588.091 -105.088 -16.8545 -87.9634 -1280.06 ENERGY: 2709500 6350.9579 12191.3114 5030.4058 260.8236 -113862.8386 1348.9243 1.3886 0.0000 34922.6564 -53756.3707 305.9706 -88679.0271 -53574.7502 307.3504 -12098.5102 34.1680 454077.7380 6.4513 8.4580 SMD 2709600 -16.0822 -8.12493 -21.5299 0 0 -65.3566 PRESSURE: 2709600 -11270.7 28.1122 -258.875 28.1122 -11512.8 -434.274 -268.679 -432.433 -13377.7 GPRESSURE: 2709600 1013.25 88.8606 -186.561 62.7877 997.03 -248.61 -142.885 -251.278 -1101.03 PRESSAVG: 2709600 721.568 73.1508 6.4554 73.1508 576.093 -141.239 -5.82724 -138.106 -1336.66 GPRESSAVG: 2709600 729.472 78.8601 5.61244 59.8295 577.218 -131.566 -3.72941 -159.18 -1334.35 ENERGY: 2709600 6407.0361 12186.8927 5038.9970 257.1666 -113840.6339 1241.7645 1.8652 0.0000 35035.1578 -53671.7541 306.9563 -88706.9120 -53489.7684 307.8325 -12053.7621 303.0821 453434.6316 -12.9988 -9.2202 SMD 2709700 -16.1373 -7.90028 -20.9863 0 0 -254.519 PRESSURE: 2709700 -12146.6 299.463 -60.3176 299.463 -12118.8 -179.371 -62.6647 -176.347 -14123.3 GPRESSURE: 2709700 343.179 315.987 -120.765 319.598 536.985 -135.087 129.07 -122.655 -1696.25 PRESSAVG: 2709700 713.752 -44.8481 -67.9063 -44.8481 602.303 -151.934 -73.4905 -150.045 -1321.48 GPRESSAVG: 2709700 710.525 -48.4473 -65.8935 -27.9148 596.97 -154.38 -69.2413 -138.577 -1321.41 ENERGY: 2709700 6332.9460 12126.8046 4973.3016 265.1491 -113874.6434 1350.0790 1.0924 0.0000 35116.9571 -53708.3136 307.6729 -88825.2707 -53512.9062 307.6976 -12796.2263 -272.0282 453979.0052 -1.8083 -4.6388 SMD 2709800 -15.9604 -8.23904 -21.1537 0 0 -196.729 PRESSURE: 2709800 -12037.7 -167.052 94.8745 -167.052 -11803 -136.404 85.3894 -146.051 -13012 GPRESSURE: 2709800 633.68 37.8026 6.78052 -155.018 698.317 -154.752 16.0784 -82.219 -877.962 PRESSAVG: 2709800 695.46 -2.11658 26.1798 -2.11658 514.171 -158.803 22.0284 -164.442 -1176.92 GPRESSAVG: 2709800 693.366 5.55219 21.6851 -2.25563 512.93 -154.843 21.8714 -165.538 -1183.28 ENERGY: 2709800 6337.4130 12291.1751 5044.6559 240.5672 -113815.7935 1207.0469 1.5367 0.0000 35084.3535 -53609.0452 307.3873 -88693.3987 -53426.6884 307.8409 -12284.2242 151.3448 454564.7402 10.9029 7.6732 SMD 2709900 -15.9666 -7.86461 -21.115 0 0 -210.507 PRESSURE: 2709900 -11727.4 57.7854 237.626 57.7854 -11595.7 -471.582 229.716 -478.449 -13195.8 GPRESSURE: 2709900 493.568 39.86 196.79 96.216 821.097 -139.367 86.5388 -156.375 -1049.99 PRESSAVG: 2709900 713.032 55.3738 57.2559 55.3738 489.426 -110.482 47.0003 -119.758 -1200.1 GPRESSAVG: 2709900 709.878 49.4016 65.7846 45.8343 487.043 -114.212 41.9203 -118.891 -1199.19 ENERGY: 2709900 6404.6162 12182.3280 5048.6079 249.1007 -113768.1173 1178.0811 2.1581 0.0000 35128.8022 -53574.4230 307.7767 -88703.2252 -53392.1499 307.9949 -12172.9570 88.2261 455221.3822 0.7858 -0.7575 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2710000 -16.1681 -7.76089 -21.3028 0 0 -145.615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2710000 -11918.9 295.017 20.2577 295.017 -11607.6 -247.268 12.1083 -240.465 -13570.9 GPRESSURE: 2710000 298.912 116.598 53.7019 137.072 737.558 -301.108 -31.6239 -248.308 -1584.79 PRESSAVG: 2710000 718.372 39.1762 66.1708 39.1762 462.486 -167.183 57.3219 -163.76 -1172.38 GPRESSAVG: 2710000 714.718 38.2056 66.1382 35.5752 470.933 -162.244 63.7097 -154.91 -1173.61 TIMING: 2710000 CPU: 33273.5, 0.0228313/step Wall: 33273.5, 0.0228313/step, 28.8499 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710000 6448.2599 12118.9699 4920.1289 249.5804 -113598.7178 1330.9037 2.0781 0.0000 34988.6897 -53540.1072 306.5491 -88528.7969 -53350.8050 307.7590 -12365.8031 -182.7741 455475.1066 2.8267 4.0130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2710000 WRITING COORDINATES TO DCD FILE AT STEP 2710000 WRITING COORDINATES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART VELOCITIES SMD 2710100 -16.7748 -7.44738 -21.614 0 0 -37.8572 PRESSURE: 2710100 -12419.7 144.158 37.2943 144.158 -11994.7 -284.706 24.6098 -275.689 -13157.1 GPRESSURE: 2710100 224.822 -40.2254 57.3959 -131.217 84.31 -254.165 141.997 -333.126 -1461.85 PRESSAVG: 2710100 709.847 -9.91433 72.5972 -9.91433 534.331 -128.616 62.4081 -120.621 -1147.42 GPRESSAVG: 2710100 715.563 -6.65011 77.2538 -9.77978 531.484 -136.014 62.0839 -136.852 -1136.97 ENERGY: 2710100 6337.8348 12225.1768 4981.9824 238.6633 -113538.3267 994.0267 2.2342 0.0000 35224.7330 -53533.6755 308.6172 -88758.4085 -53340.6750 307.9556 -12523.8300 -384.2399 455126.4324 32.2523 36.6913 SMD 2710200 -17.4554 -7.07337 -21.7294 0 -0 1.87361 PRESSURE: 2710200 -11553.3 260.617 296.555 260.617 -11682.8 -475.352 279.99 -455.119 -13391.5 GPRESSURE: 2710200 704.305 150.639 429.446 -36.6212 415.158 -91.7965 239.555 -203.234 -1540.61 PRESSAVG: 2710200 767.523 22.9787 24.8612 22.9787 490.51 -193.836 8.90891 -177.768 -1323.63 GPRESSAVG: 2710200 766.214 16.4298 12.6584 34.2001 494.087 -183.787 15.4175 -171.544 -1329.14 ENERGY: 2710200 6398.2132 12251.2690 4987.7893 257.4836 -113587.7501 1247.0056 2.8685 0.0000 34994.0358 -53449.0851 306.5960 -88443.1209 -53268.2418 308.0450 -12209.2157 -140.3818 454895.8434 -21.8643 -22.9471 SMD 2710300 -18.0334 -6.49316 -21.3254 0 0 -138.806 PRESSURE: 2710300 -11430.1 313.654 -156.291 313.654 -11763.5 -52.9538 -163.023 -42.9041 -13381.3 GPRESSURE: 2710300 903.373 304.431 76.8046 172.422 495.691 -59.7888 32.9795 217.737 -1226.72 PRESSAVG: 2710300 683.459 109.42 89.3932 109.42 561.332 -38.4294 77.1306 -22.024 -1241.44 GPRESSAVG: 2710300 686.895 101.97 96.2132 111.762 558.88 -42.588 71.06 -25.4701 -1241.42 ENERGY: 2710300 6361.4263 12124.7876 5008.5932 251.4924 -113406.0333 1110.3827 1.6873 0.0000 35130.3026 -53417.3613 307.7899 -88547.6639 -53230.0603 308.2341 -12191.6311 57.4495 455012.0702 1.1183 1.4505 SMD 2710400 -18.5116 -6.08561 -21.0923 0 0 -220.13 PRESSURE: 2710400 -11939.2 -59.0548 -229.446 -59.0548 -11774.2 -67.3637 -211.716 -66.0664 -12741 GPRESSURE: 2710400 889.152 -280.982 -234.796 -84.3471 726.696 -35.8752 -152.368 -4.20986 -664.013 PRESSAVG: 2710400 588.831 -61.7048 -5.76614 -61.7048 521.943 -45.6761 -1.6507 -40.3542 -1156.21 GPRESSAVG: 2710400 580.131 -50.8094 -12.1278 -63.7125 531.735 -48.1723 4.81791 -33.882 -1157.39 ENERGY: 2710400 6385.0899 12220.5580 4984.2362 236.0190 -113740.1842 1342.9253 0.6551 0.0000 35122.0803 -53448.6205 307.7178 -88570.7007 -53260.9918 308.3619 -12151.4385 317.2782 453416.1349 -15.1455 -15.1754 SMD 2710500 -18.0157 -5.9646 -21.7702 0 -0 15.0098 PRESSURE: 2710500 -11924.2 -185.339 -93.0773 -185.339 -12644.5 509.481 -92.0032 516.164 -13459.6 GPRESSURE: 2710500 510.794 -110.237 -93.5296 -92.9332 -48.5304 91.4253 -61.8851 368.815 -1054.67 PRESSAVG: 2710500 716.791 -88.8678 -85.4092 -88.8678 538.938 64.8932 -83.745 72.7836 -1188.57 GPRESSAVG: 2710500 724.715 -84.2182 -88.7005 -93.706 520.743 62.9029 -87.3267 71.2101 -1181.47 ENERGY: 2710500 6416.5251 12369.4764 4978.6228 244.4268 -113622.6903 1150.0838 1.0524 0.0000 35127.4184 -53335.0845 307.7646 -88462.5029 -53150.1531 308.8587 -12676.0789 -197.4671 454092.5389 22.3873 21.3306 SMD 2710600 -17.6107 -6.06782 -21.8881 0 -0 55.6026 PRESSURE: 2710600 -11818.5 99.2744 140.719 99.2744 -12392 9.50596 139.954 12.1761 -13472.1 GPRESSURE: 2710600 395.806 116.76 61.7019 129.297 392.815 -43.432 -123.248 132.777 -1284.85 PRESSAVG: 2710600 838.543 -38.4201 -49.7335 -38.4201 437.699 -24.933 -50.5763 -17.4263 -1193.81 GPRESSAVG: 2710600 827.115 -31.0934 -33.3077 -35.486 451.082 -28.2039 -56.025 -5.67119 -1200.69 ENERGY: 2710600 6461.4230 12288.8873 5012.9368 239.0577 -113774.5495 1326.3760 0.2482 0.0000 35087.2872 -53358.3333 307.4130 -88445.6205 -53176.6612 309.2039 -12560.8591 -165.4089 454652.5136 27.4759 25.8366 SMD 2710700 -17.6627 -6.20113 -21.558 0 0 -59.4127 PRESSURE: 2710700 -11192.4 -149.378 116.34 -149.378 -12035.1 57.5569 117.174 52.1226 -14074.4 GPRESSURE: 2710700 598.452 150.963 63.0659 -108.718 563.706 -68.1141 -58.7024 -74.044 -1696.83 PRESSAVG: 2710700 848.659 -65.2907 113.066 -65.2907 568.683 -14.7363 114.044 -17.1782 -1355.1 GPRESSAVG: 2710700 852.657 -80.0724 99.9266 -58.9774 561.755 -17.1842 114.155 -21.859 -1357.18 ENERGY: 2710700 6323.4277 12262.8178 4953.5009 260.8672 -113668.0396 1172.0201 0.3732 0.0000 35407.7704 -53287.2623 310.2209 -88695.0327 -53099.9164 308.3017 -12433.9665 -178.2235 454415.0819 20.7468 19.0767 SMD 2710800 -17.3459 -6.39941 -21.6395 0 0 -31.4291 PRESSURE: 2710800 -11137.7 -468.475 -100.389 -468.475 -11973.6 -235.651 -96.985 -236.047 -13414.8 GPRESSURE: 2710800 814.43 -123.682 -25.1476 -96.3651 550.695 -201.433 -88.521 -100.592 -1331.61 PRESSAVG: 2710800 796.558 -44.9892 -122.458 -44.9892 431.781 -75.1046 -122.455 -74.4399 -1312.77 GPRESSAVG: 2710800 793.374 -33.834 -116.902 -56.2157 431.19 -63.8292 -116.923 -80.2259 -1314.96 ENERGY: 2710800 6416.2337 12133.4194 4972.2186 245.4592 -113741.5407 1306.7240 0.8528 0.0000 35379.7542 -53286.8787 309.9754 -88666.6330 -53094.3867 308.8151 -12175.3598 11.1721 453841.1769 -28.1438 -30.1313 SMD 2710900 -17.5499 -6.06626 -21.3856 0 0 -119.994 PRESSURE: 2710900 -11627.8 -475.583 -147.837 -475.583 -12676.2 17.5373 -144.835 22.7115 -14102.6 GPRESSURE: 2710900 366.379 -170.623 -116.925 -23.8117 -158.585 -109.805 -94.6829 23.9784 -1857.82 PRESSAVG: 2710900 754.895 -32.1803 -86.3028 -32.1803 474.518 -123.407 -83.7359 -120.981 -1209.51 GPRESSAVG: 2710900 759.634 -38.8038 -88.7792 -23.7982 481.904 -122.948 -78.0565 -120.708 -1209.91 ENERGY: 2710900 6513.3266 12170.9068 4979.4361 249.9737 -113449.3068 1026.3880 0.7157 0.0000 35145.1027 -53363.4572 307.9195 -88508.5599 -53174.3086 309.1997 -12802.1990 -550.0093 455017.4024 6.6336 10.5414 SMD 2711000 -17.5757 -6.23909 -21.1917 0 0 -187.699 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2711000 -11295.6 -406.748 -330.671 -406.748 -11945.6 -72.4801 -324.277 -70.8952 -13208.3 GPRESSURE: 2711000 476.013 -29.5934 -242.636 -149.922 424.866 156.513 -80.1898 -4.57533 -1245.5 PRESSAVG: 2711000 735.434 -156.563 -60.1431 -156.563 506.563 -84.4999 -53.8699 -84.4996 -1244.39 GPRESSAVG: 2711000 733.618 -166.536 -58.6071 -152.7 504.944 -94.6845 -67.2297 -78.542 -1245.62 TIMING: 2711000 CPU: 33296.4, 0.0228839/step Wall: 33296.4, 0.0228839/step, 28.9099 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2711000 6460.6587 12199.2517 4978.0458 246.6331 -113753.1011 1193.7784 0.5019 0.0000 35275.1020 -53399.1294 309.0585 -88674.2314 -53212.9591 308.3612 -12149.8230 -114.8749 454192.7574 -0.7985 -2.3525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2711000 WRITING COORDINATES TO DCD FILE AT STEP 2711000 WRITING COORDINATES TO RESTART FILE AT STEP 2711000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2711000 FINISHED WRITING RESTART VELOCITIES SMD 2711100 -17.5701 -6.68454 -21.3403 0 0 -136.42 PRESSURE: 2711100 -10466.6 -550.406 -193.344 -550.406 -11762.5 26.1209 -190.186 32.4173 -12801.8 GPRESSURE: 2711100 1332.13 -175.563 -143.996 -254.812 662.877 147.888 -110.903 41.9776 -559.229 PRESSAVG: 2711100 765.276 -85.2725 -116.589 -85.2725 393.612 -29.8089 -113.41 -24.525 -1247.16 GPRESSAVG: 2711100 773.473 -76.3955 -111.646 -101.129 387.53 -19.5752 -104.986 -31.3129 -1241.46 ENERGY: 2711100 6298.9461 12144.3722 4963.1346 240.2722 -113872.2069 1465.4756 0.5713 0.0000 35419.2655 -53340.1696 310.3216 -88759.4351 -53156.4378 308.7869 -11676.9608 478.5922 454003.5364 -29.4231 -26.8204 SMD 2711200 -17.2746 -6.85455 -21.682 0 0 -18.0578 PRESSURE: 2711200 -11571.1 -424.338 -160.133 -424.338 -11567.8 -422.585 -166.823 -415.92 -13495.9 GPRESSURE: 2711200 701.41 70.1378 -315.811 -284.337 675.011 -280.043 -399.255 -332.664 -1420.6 PRESSAVG: 2711200 753.393 -121.838 -138.079 -121.838 468.061 -109.834 -137.514 -100.248 -1139.08 GPRESSAVG: 2711200 760.092 -121.934 -134.7 -115.561 466.511 -112.681 -147.645 -102.632 -1140.77 ENERGY: 2711200 6465.9658 12217.1672 5025.1736 246.0276 -113661.9179 1320.6776 1.2638 0.0000 35100.4980 -53285.1442 307.5287 -88385.6422 -53102.3596 308.8478 -12211.6111 -14.7274 454221.7005 27.4588 28.6097 LDB: ============= START OF LOAD BALANCING ============== 33308.6 LDB: ============== END OF LOAD BALANCING =============== 33308.6 SMD 2711300 -17.6219 -6.1312 -21.5698 0 0 -57.4056 PRESSURE: 2711300 -11700.7 -261.381 -404.784 -261.381 -12625.6 -57.703 -419.311 -70.8205 -13582.3 GPRESSURE: 2711300 418.912 -60.4142 -166.347 -186.134 -99.3141 48.9884 -378.977 60.6004 -1716.11 PRESSAVG: 2711300 666.765 -171.373 -94.1168 -171.373 545.329 -108.801 -106.321 -113.252 -1220.51 GPRESSAVG: 2711300 659.755 -165.79 -108.405 -179.912 556.916 -113.228 -104.496 -108.923 -1220.77 ENERGY: 2711300 6402.6814 12193.1833 4998.1360 245.0901 -113327.2829 1000.0194 2.2849 0.0000 35209.6502 -53276.2375 308.4851 -88485.8877 -53087.3333 308.6748 -12636.1988 -465.5053 455502.1635 -2.8056 -1.3671 LDB: ============= START OF LOAD BALANCING ============== 33310.9 LDB: TIME 33310.9 LOAD: AVG 1.51394 MAX 1.56113 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23235 LDB: TIME 33310.9 LOAD: AVG 1.51394 MAX 1.56113 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23235 LDB: ============== END OF LOAD BALANCING =============== 33310.9 SMD 2711400 -17.6545 -6.07841 -22.0981 0 -0 125.796 PRESSURE: 2711400 -11279.4 -408.555 -399.713 -408.555 -11910.5 -431.454 -413.743 -441.082 -12937.2 GPRESSURE: 2711400 868.953 -281.164 -245.788 -191.968 399.324 -287.612 -424.712 -165.889 -1018.26 PRESSAVG: 2711400 681.064 -187.206 -51.083 -187.206 510.934 -80.4228 -64.5099 -89.8105 -1084.86 GPRESSAVG: 2711400 673.821 -194.165 -37.0048 -176.703 509.338 -76.1136 -60.5468 -83.943 -1086.31 ENERGY: 2711400 6290.4028 12266.8355 4942.4243 256.3428 -113681.1973 1368.9864 2.3297 0.0000 35376.0701 -53177.8057 309.9431 -88553.8758 -52987.1602 308.7238 -12042.3400 83.3389 454400.9770 35.7119 32.2831 SMD 2711500 -17.666 -6.1116 -21.7035 0 0 -11.6287 PRESSURE: 2711500 -11207.2 45.3834 -249.9 45.3834 -11817.6 -408.803 -253.543 -415.107 -12866.5 GPRESSURE: 2711500 1049.56 46.9812 -159.577 32.8193 568.331 -85.3848 47.2598 15.5555 -725.742 PRESSAVG: 2711500 733.445 -31.6731 -118.766 -31.6731 439.942 9.67921 -127.198 4.25695 -1161.22 GPRESSAVG: 2711500 746.762 -27.2393 -119.182 -37.4255 433.673 14.0771 -121.471 -12.8112 -1159.86 ENERGY: 2711500 6379.0384 12294.8162 5016.2291 237.2431 -113531.5838 1185.0235 2.5783 0.0000 35224.6625 -53191.9926 308.6166 -88416.6551 -53000.3178 308.7236 -11963.7740 297.3830 453646.5409 4.0552 6.8582 SMD 2711600 -17.2854 -5.9574 -21.7378 0 0 -0.0623172 PRESSURE: 2711600 -11216.5 -83.2414 -590.023 -83.2414 -11571.7 -96.929 -599.518 -108.117 -13474.8 GPRESSURE: 2711600 760.474 224.665 -258.47 4.10673 586.974 -35.5208 -71.0473 150.701 -1171.15 PRESSAVG: 2711600 822.199 -75.9904 -91.6966 -75.9904 406.753 -166.19 -97.9747 -175.64 -1231.25 GPRESSAVG: 2711600 812.039 -76.4535 -96.1728 -71.9886 411.175 -163.335 -103.331 -165.442 -1223.22 ENERGY: 2711600 6403.2739 12251.2531 5008.5917 232.0893 -113429.4018 1140.8472 2.3202 0.0000 35064.5564 -53326.4700 307.2138 -88391.0265 -53139.6083 308.6705 -12087.6753 58.7650 453208.9047 -0.7675 -0.0012 SMD 2711700 -17.4247 -5.58208 -22.0204 0 -0 97.7415 PRESSURE: 2711700 -11364.4 -50.5242 -69.2799 -50.5242 -12238 89.7222 -75.0347 75.8102 -13559.5 GPRESSURE: 2711700 882.207 49.8842 9.81583 165.179 135.38 143.467 -19.3892 100.749 -1512.78 PRESSAVG: 2711700 806.723 -49.3518 -103.112 -49.3518 390.054 -28.2823 -108.554 -38.6584 -1243.12 GPRESSAVG: 2711700 809.812 -44.845 -105.814 -46.8168 384.748 -36.7993 -109.342 -39.1746 -1248.31 ENERGY: 2711700 6405.3115 12205.9537 4985.8561 268.0797 -113272.3682 1196.0755 0.8407 0.0000 34835.2567 -53374.9944 305.2049 -88210.2510 -53195.4617 307.4860 -12387.3033 -165.0654 453929.7441 -15.4477 -17.9163 SMD 2711800 -17.6977 -5.54871 -22.086 0 -0 120.182 PRESSURE: 2711800 -11586.7 -119.85 -9.0853 -119.85 -11697.9 -64.7739 -14.7485 -65.8168 -13754.5 GPRESSURE: 2711800 687.236 -98.6896 -36.6329 -70.7835 579.263 -30.6994 75.826 -65.8989 -1352.96 PRESSAVG: 2711800 806.46 -165.913 17.2062 -165.913 482.876 -20.5443 9.7725 -29.9326 -1161.94 GPRESSAVG: 2711800 806.327 -163.219 17.2284 -164.454 486.718 -27.2922 2.67523 -39.8122 -1166.19 ENERGY: 2711800 6446.9273 12185.6695 4968.3108 221.7626 -113413.3059 956.4864 0.2388 0.0000 35195.3121 -53438.5984 308.3594 -88633.9105 -53247.2553 307.8862 -12346.3595 -28.8200 454131.9863 42.4666 42.2865 SMD 2711900 -17.481 -5.81516 -21.7519 0 -0 3.80037 PRESSURE: 2711900 -11596.4 -98.3233 352.516 -98.3233 -11612.9 -52.1183 348.678 -43.8264 -13345.7 GPRESSURE: 2711900 423.599 -4.59193 321.11 156.537 461.727 -80.6775 416.581 -203.064 -1143.21 PRESSAVG: 2711900 817.579 -52.728 -43.446 -52.728 460.818 -52.7561 -49.6129 -48.8524 -1265.87 GPRESSAVG: 2711900 817.529 -57.0578 -40.7014 -59.5529 452.888 -60.7124 -42.7847 -41.3826 -1260.53 ENERGY: 2711900 6358.4901 12133.3544 4966.4143 210.0666 -113215.6170 1016.9546 1.2912 0.0000 35173.9299 -53355.1159 308.1721 -88529.0458 -53167.5997 307.8921 -12185.0063 -85.9621 454366.7159 4.1759 3.2967 SMD 2712000 -17.5271 -5.93417 -21.4839 0 0 -89.6518 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2712000 -11287 -65.6843 -127.669 -65.6843 -11435.6 17.8975 -127.487 32.2964 -13035 GPRESSURE: 2712000 889.298 -55.6366 -164.108 0.497657 937.526 -31.4031 -107.767 20.6174 -717.653 PRESSAVG: 2712000 778.952 -4.79416 -28.3452 -4.79416 417.362 -74.4118 -28.821 -63.2484 -1218.97 GPRESSAVG: 2712000 781.455 -21.7349 -37.3362 7.68157 426.654 -54.2543 -20.6186 -62.2697 -1219.87 TIMING: 2712000 CPU: 33319.3, 0.0229311/step Wall: 33319.3, 0.0229311/step, 28.9633 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2712000 6363.4074 12157.8906 4969.7630 226.8224 -113628.0631 1413.1271 1.9173 0.0000 35209.7624 -53285.3729 308.4860 -88495.1352 -53100.8056 308.0904 -11919.1934 369.7233 455392.4081 -7.5507 -3.9204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2712000 WRITING COORDINATES TO DCD FILE AT STEP 2712000 WRITING COORDINATES TO RESTART FILE AT STEP 2712000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2712000 FINISHED WRITING RESTART VELOCITIES SMD 2712100 -17.4874 -5.73937 -21.4771 0 0 -92.3673 PRESSURE: 2712100 -11291.4 -176.445 109.677 -176.445 -11530 105.088 110.719 103.473 -13377.8 GPRESSURE: 2712100 725.561 -144.577 -82.0596 48.8092 673.25 6.95033 95.7134 6.74807 -1267.36 PRESSAVG: 2712100 798.3 -78.7891 -35.6319 -78.7891 467.318 -111.695 -33.3162 -106.849 -1253.27 GPRESSAVG: 2712100 799.169 -60.87 -21.0592 -92.2571 460.683 -123.465 -44.1163 -110.151 -1253.09 ENERGY: 2712100 6384.2564 12147.1639 5025.6629 242.2765 -113768.4245 1410.3843 0.4313 0.0000 35243.3246 -53314.9247 308.7801 -88558.2493 -53127.0364 309.2187 -12066.3936 43.8166 454070.3922 4.1160 2.2529 SMD 2712200 -17.1492 -5.91766 -21.1158 0 0 -218.25 PRESSURE: 2712200 -11050.2 -184.967 -227.821 -184.967 -11594 249.428 -222.917 230.848 -13474.9 GPRESSURE: 2712200 966.188 -27.3349 -99.1691 -150.677 578.084 -19.8256 -3.27614 -63.3835 -927.001 PRESSAVG: 2712200 754.921 -82.4087 6.08963 -82.4087 531.055 -129.117 9.26099 -139.087 -1315.01 GPRESSAVG: 2712200 764.313 -79.9032 -2.26091 -77.5671 527.005 -134.563 13.7206 -136.68 -1314.18 ENERGY: 2712200 6388.8991 12104.2559 5010.6021 247.4010 -113535.5032 1263.3061 1.9361 0.0000 35125.5429 -53393.5600 307.7482 -88519.1029 -53210.5236 309.2909 -12039.6821 205.7570 454085.2529 -9.6793 -7.6201 SMD 2712300 -17.1098 -6.01325 -21.4596 0 0 -99.1537 PRESSURE: 2712300 -11447.9 151.045 96.4946 151.045 -11896.7 -484.82 98.5017 -503.226 -13696.4 GPRESSURE: 2712300 956.494 107.203 20.0221 -1.03557 607.378 -367.124 108.823 -406.211 -1173.89 PRESSAVG: 2712300 806.857 125.142 58.5735 125.142 559.519 -146.286 62.2122 -162.299 -1322.46 GPRESSAVG: 2712300 801.521 118.442 57.504 120.962 568.353 -131.592 63.0253 -157.827 -1321.18 ENERGY: 2712300 6397.2694 12298.3979 5019.3301 223.3198 -113646.2788 1331.5232 2.4687 0.0000 34975.1765 -53398.7933 306.4307 -88373.9698 -53217.9147 308.8422 -12346.9982 129.9946 453692.8283 14.6383 16.2325 SMD 2712400 -16.9057 -6.54519 -21.3711 0 0 -130.249 PRESSURE: 2712400 -11286.2 -571.387 179.631 -571.387 -11813.6 -261.135 184.905 -272.757 -13820.4 GPRESSURE: 2712400 1052.45 -435.998 43.0038 -348.426 578.404 -262.414 335.864 -136.567 -1483.35 PRESSAVG: 2712400 765.512 19.5714 -84.4795 19.5714 564.571 -109.451 -80.6635 -124.626 -1251.12 GPRESSAVG: 2712400 760.647 12.2824 -82.4156 32.7907 562.596 -113.804 -86.3346 -117.933 -1252.48 ENERGY: 2712400 6305.6378 12125.8732 4980.5485 259.5864 -113538.1592 1304.1048 2.3075 0.0000 35219.1430 -53340.9580 308.5682 -88560.1010 -53149.5360 308.9683 -12306.7435 49.1685 454043.9767 26.3209 23.5860 SMD 2712500 -17.2889 -6.65914 -21.4814 0 0 -92.2764 PRESSURE: 2712500 -11268 -112.547 -41.2898 -112.547 -11613.7 56.6039 -42.9631 44.8441 -13072 GPRESSURE: 2712500 892.919 -87.4175 9.49925 -149.074 604.466 -28.4538 215.793 150.299 -755.418 PRESSAVG: 2712500 805.48 12.1974 17.5463 12.1974 541.661 -124.917 18.9879 -137.164 -1389.94 GPRESSAVG: 2712500 804.838 26.378 14.2457 6.2624 536.381 -121.928 24.7076 -151.655 -1390.81 ENERGY: 2712500 6343.9426 12132.2898 4992.8450 236.6963 -113701.3898 1508.1552 1.2700 0.0000 35136.1529 -53350.0381 307.8411 -88486.1910 -53162.2910 308.6975 -11984.5464 247.3228 453920.9557 -14.2668 -16.5314 SMD 2712600 -17.9211 -7.31584 -21.4917 0 0 -89.025 PRESSURE: 2712600 -11807.8 13.704 80.9425 13.704 -12014.3 -5.80532 76.1366 -15.0953 -13998.3 GPRESSURE: 2712600 446.195 145.906 61.4806 -48.7028 339.625 -10.9376 34.5154 1.70255 -1834.94 PRESSAVG: 2712600 720.036 14.826 -10.8094 14.826 576.032 -19.4704 -14.0972 -28.4955 -1255.85 GPRESSAVG: 2712600 719.919 16.5299 -10.557 8.06825 574.615 -22.8066 -14.1048 -16.7107 -1248.3 ENERGY: 2712600 6416.4687 12104.3569 5006.5574 252.3651 -113542.6816 1223.8671 1.5055 0.0000 35124.6259 -53412.9349 307.7401 -88537.5608 -53230.4555 308.1935 -12606.7841 -349.7067 455184.8850 13.4065 15.4112 SMD 2712700 -17.8419 -6.86746 -21.5919 0 0 -54.5681 PRESSURE: 2712700 -11646.6 -207.693 345.43 -207.693 -11673.3 8.52834 333.452 1.56267 -13312.8 GPRESSURE: 2712700 731.966 -153.451 148.082 -18.2273 709.217 47.8508 180.423 -166.948 -1131.22 PRESSAVG: 2712700 751.354 28.6993 149.774 28.6993 484.538 -115.133 142.416 -120.908 -1225.44 GPRESSAVG: 2712700 750.866 23.2578 147.838 28.5533 491.129 -105.54 131.38 -124.034 -1228.41 ENERGY: 2712700 6329.7014 12066.0202 5026.9202 251.5299 -113586.1755 1291.9313 2.7564 0.0000 35222.0786 -53395.2376 308.5939 -88617.3162 -53207.2149 307.9367 -12210.8962 103.3207 453729.7408 3.4824 4.5272 SMD 2712800 -17.6313 -6.49252 -21.1198 0 0 -218.941 PRESSURE: 2712800 -11220.3 -49.6273 216.852 -49.6273 -11259.4 -70.7694 210.125 -86.9313 -13350.1 GPRESSURE: 2712800 1065.75 -42.1395 167.909 48.2292 667.668 -26.8095 143.557 -87.9632 -1060.8 PRESSAVG: 2712800 664.317 47.366 70.4014 47.366 585.579 -25.1137 58.7067 -37.8611 -1239.1 GPRESSAVG: 2712800 661.074 45.2141 73.2022 55.2849 577.631 -34.627 63.7385 -41.4979 -1239.98 ENERGY: 2712800 6325.8763 12179.6049 4990.5562 258.7804 -113533.0679 1226.8340 2.1181 0.0000 35281.0110 -53268.2870 309.1103 -88549.2980 -53084.9845 308.6294 -11943.2691 224.2032 453252.4824 3.5975 -0.4237 SMD 2712900 -17.8059 -6.70261 -21.5989 0 0 -52.8266 PRESSURE: 2712900 -11396.7 -202.038 124.905 -202.038 -11215.7 6.28919 120.422 -7.49474 -13277.8 GPRESSURE: 2712900 876.187 26.5913 0.784594 27.354 766.6 -127.344 -61.7903 -42.1258 -1060.24 PRESSAVG: 2712900 748.241 112.857 37.4151 112.857 397.763 -143.637 34.3066 -157.573 -1233.1 GPRESSAVG: 2712900 754.019 119.723 32.9652 101.978 403.743 -143.138 36.1601 -155.754 -1231.67 ENERGY: 2712900 6407.7423 12230.7150 4986.4958 251.8319 -113363.9505 1135.7039 1.7813 0.0000 35104.9082 -53244.7720 307.5674 -88349.6802 -53062.4342 308.9255 -11963.3953 194.1826 454607.8970 -29.0337 -24.6360 SMD 2713000 -18.1932 -6.3418 -21.8784 0 -0 43.9098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2713000 -11779.8 -338.138 61.8512 -338.138 -11380.7 -167.56 51.8594 -177.87 -13259.7 GPRESSURE: 2713000 449.863 -34.0928 -137.421 -175.136 694.91 -104.944 -174.419 -25.1896 -1154.64 PRESSAVG: 2713000 709.446 22.6684 131.876 22.6684 572.492 -141.568 125.373 -151.551 -1224.67 GPRESSAVG: 2713000 708.992 12.568 143.288 23.696 567.066 -135.277 124.03 -148.544 -1225.99 TIMING: 2713000 CPU: 33342.2, 0.022915/step Wall: 33342.2, 0.022915/step, 28.9365 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2713000 6391.6944 12179.6389 5009.6293 255.6479 -113746.4811 1426.4292 1.9059 0.0000 35200.2044 -53281.3310 308.4023 -88481.5355 -53096.7308 309.2658 -12140.0856 -3.2894 454291.6445 19.0894 16.6909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2713000 WRITING COORDINATES TO DCD FILE AT STEP 2713000 WRITING COORDINATES TO RESTART FILE AT STEP 2713000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2713000 FINISHED WRITING RESTART VELOCITIES SMD 2713100 -17.8393 -6.1887 -21.5474 0 0 -71.4393 PRESSURE: 2713100 -11241.5 -82.172 -220.282 -82.172 -11710.2 -267.075 -218.689 -270.999 -13424.5 GPRESSURE: 2713100 807.424 -133.181 -163.44 37.9502 539.246 -135.599 -137.303 -329.522 -957.108 PRESSAVG: 2713100 619.687 -61.5241 18.3043 -61.5241 584.163 -108.941 15.8566 -119.48 -1321.39 GPRESSAVG: 2713100 620.601 -55.5688 7.34103 -71.8392 583.825 -115.574 26.2307 -119.864 -1313.59 ENERGY: 2713100 6368.2810 12190.7059 5012.7923 237.4985 -113472.7876 1305.7047 0.5941 0.0000 35046.3900 -53310.8212 307.0547 -88357.2112 -53124.9088 308.5209 -12125.3642 129.8542 455342.8382 -39.1797 -36.3877 SMD 2713200 -17.3848 -6.34578 -21.3532 0 0 -139.25 PRESSURE: 2713200 -11766.7 397.996 -9.69394 397.996 -12171.9 -81.8076 -9.59608 -82.9675 -13759 GPRESSURE: 2713200 498.816 -38.1341 -40.6619 173.102 253.414 -41.5854 102.463 47.0461 -1342.99 PRESSAVG: 2713200 734.642 3.21298 -49.15 3.21298 480.942 -246.662 -49.6527 -246.583 -1265.1 GPRESSAVG: 2713200 733.502 -8.25929 -40.3491 18.0909 493.516 -243.835 -66.7925 -240.175 -1261.69 ENERGY: 2713200 6360.5201 12326.9806 4953.8846 255.7545 -113470.4750 1099.2611 1.5542 0.0000 35136.8387 -53335.6813 307.8471 -88472.5200 -53152.3674 308.4104 -12565.8707 -196.9189 455323.9599 -16.5048 -11.5584 SMD 2713300 -17.7226 -6.48684 -21.4661 0 0 -100.351 PRESSURE: 2713300 -12580.8 -39.6792 52.0269 -39.6792 -12353.8 405.515 54.3339 411.003 -14146.4 GPRESSURE: 2713300 243.659 -62.5041 17.6547 -38.7156 303.327 297.027 108.943 263.476 -1696.04 PRESSAVG: 2713300 666.134 -9.6422 -64.1629 -9.6422 687.993 -77.7411 -62.1158 -76.0337 -1295.82 GPRESSAVG: 2713300 672.692 -0.623851 -64.7724 -11.4316 687.955 -82.7821 -55.8212 -87.8719 -1305.45 ENERGY: 2713300 6471.7991 12183.8165 4956.2409 247.9432 -113519.5327 1286.0549 0.7959 0.0000 35006.8878 -53365.9944 306.7086 -88372.8822 -53178.9908 308.5536 -13027.0055 -383.0174 455268.6224 19.4348 18.3975 SMD 2713400 -18.0287 -6.30437 -21.3683 0 0 -134.671 PRESSURE: 2713400 -11508.8 217.629 235.615 217.629 -12133.6 99.4696 239.526 95.6001 -13555.5 GPRESSURE: 2713400 913.608 152.741 56.8335 304.355 715.047 -18.2231 134.546 226.223 -1010.4 PRESSAVG: 2713400 788.368 53.8765 47.0931 53.8765 558.72 -117.73 49.5182 -118.09 -1294.19 GPRESSAVG: 2713400 779.543 53.6697 34.829 52.6889 538.223 -112.851 53.1052 -111.398 -1289.81 ENERGY: 2713400 6453.3222 12235.2413 4984.5133 251.0808 -113483.0382 1150.2808 0.5734 0.0000 35118.1695 -53289.8569 307.6836 -88408.0264 -53100.5667 308.1249 -12399.3047 206.0838 455155.8596 17.6324 9.3178 SMD 2713500 -18.4723 -6.08611 -21.4532 0 0 -105.54 PRESSURE: 2713500 -11051 -21.0127 -221.348 -21.0127 -11877.4 -44.6846 -218.754 -52.2355 -12935.2 GPRESSURE: 2713500 1091.74 57.4761 -180.583 6.46829 669.054 124.522 -110.466 11.4354 -625.414 PRESSAVG: 2713500 641.649 -37.3518 6.39836 -37.3518 441.465 -95.1 11.6747 -100.013 -1032.51 GPRESSAVG: 2713500 639.942 -35.0715 16.434 -43.8073 441.887 -104.092 14.7804 -104.5 -1038.27 ENERGY: 2713500 6414.3751 12057.3897 5021.3762 241.6985 -113846.9743 1421.8651 1.3017 0.0000 35338.8104 -53350.1576 309.6167 -88688.9679 -53158.9694 308.4437 -11954.5444 378.4609 453355.6519 16.8675 14.5211 SMD 2713600 -18.3217 -6.24724 -21.8189 0 -0 21.1451 PRESSURE: 2713600 -11398.2 184.781 -258.499 184.781 -11584.4 -328.964 -262.645 -334.371 -12636.8 GPRESSURE: 2713600 699.618 412.213 -8.65453 83.3521 59.6028 -94.2475 19.031 -115.14 -766.246 PRESSAVG: 2713600 645.133 -28.7052 -19.0844 -28.7052 397.925 -148.01 -19.7961 -152.355 -1073.07 GPRESSAVG: 2713600 646.967 -19.2981 -15.0794 -24.9559 401.826 -146.41 -11.3804 -148.129 -1078.52 ENERGY: 2713600 6313.9810 12275.2693 5030.3071 258.0261 -113531.5195 1185.6123 0.5947 0.0000 35046.4763 -53421.2526 307.0554 -88467.7288 -53234.4001 309.1703 -11873.1217 -2.3415 454486.0455 -10.0026 -9.9086 SMD 2713700 -18.6683 -6.18957 -21.889 0 -0 45.1548 PRESSURE: 2713700 -11858.4 0.719495 77.6288 0.719495 -11660.6 -416.91 104.205 -433.906 -13342.3 GPRESSURE: 2713700 259.354 -17.9893 107.265 86.0126 409.506 -105.582 -137.877 -217.074 -1174.62 PRESSAVG: 2713700 642.1 -45.1789 15.5 -45.1789 367.095 -195.376 21.9661 -208.473 -1044.02 GPRESSAVG: 2713700 641.998 -51.9387 9.64943 -36.6925 372.581 -191.478 2.36191 -207.341 -1038.32 ENERGY: 2713700 6465.2034 12127.3556 5009.7589 263.8234 -113402.6105 995.1885 0.8083 0.0000 35084.6136 -53455.8588 307.3896 -88540.4725 -53264.4391 307.8002 -12287.0712 -168.5881 456120.9964 -11.6077 -7.9148 SMD 2713800 -18.7572 -6.47965 -22.1207 0 -0 125.314 PRESSURE: 2713800 -11432.9 77.1755 -123.32 77.1755 -11345.3 -254.315 -105.699 -263.314 -13471.4 GPRESSURE: 2713800 550.73 58.1467 17.3062 -76.1161 907.492 -256.776 -31.3128 -282.726 -1228.18 PRESSAVG: 2713800 568.672 7.54332 -19.4537 7.54332 614.828 -131.082 -23.0162 -130.859 -1164.06 GPRESSAVG: 2713800 570.55 15.3176 -18.2658 -10.5142 618.568 -133.585 -16.5847 -142.369 -1153.11 ENERGY: 2713800 6385.5515 12162.3713 4978.2325 234.2114 -113488.7285 1272.7179 1.1417 0.0000 35021.6004 -53432.9017 306.8375 -88454.5021 -53242.2747 307.6988 -12083.2237 76.6802 455620.3903 6.4790 12.0010 SMD 2713900 -18.6382 -6.08099 -21.9202 0 -0 55.3142 PRESSURE: 2713900 -11658.2 -311.98 -108.008 -311.98 -11888.5 205.663 -78.815 192.246 -13563.1 GPRESSURE: 2713900 761.055 -273.233 -2.40107 -124.361 615.114 102.851 54.8315 -138.634 -1224.15 PRESSAVG: 2713900 577.512 -19.7809 -0.283522 -19.7809 513.766 -170.63 6.01049 -173.619 -1093.42 GPRESSAVG: 2713900 583.353 -33.84 -9.42504 -3.12211 518.235 -181.395 11.1424 -167.49 -1102.5 ENERGY: 2713900 6451.6437 12292.4217 4980.6568 252.9695 -113734.0276 1279.5047 0.1589 0.0000 35141.7049 -53334.9676 307.8898 -88476.6724 -53150.9406 308.6172 -12369.9587 50.6733 455849.9115 -0.7138 -0.3031 SMD 2714000 -18.3262 -6.41882 -21.6158 0 0 -50.7835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2714000 -11798 -355.68 -90.493 -355.68 -12158.6 -283.947 -93.3102 -279.022 -13813.4 GPRESSURE: 2714000 680.873 -37.3164 -66.578 -112.887 593.418 -286.197 -35.2205 -104.875 -1395.59 PRESSAVG: 2714000 634.318 -56.0832 18.1521 -56.0832 502.717 -26.1284 24.531 -29.0202 -1185.3 GPRESSAVG: 2714000 630.783 -52.3239 29.4633 -50.8937 495.981 -15.0543 27.7898 -33.492 -1182.19 TIMING: 2714000 CPU: 33365.1, 0.0228469/step Wall: 33365.1, 0.0228469/step, 28.8443 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2714000 6412.2294 12260.5630 5028.5961 279.3398 -113664.3679 1423.1354 0.2389 0.0000 34985.2638 -53275.0015 306.5191 -88260.2653 -53088.1012 308.6425 -12589.9774 -40.4344 455302.6326 -16.0874 -18.4753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2714000 WRITING COORDINATES TO DCD FILE AT STEP 2714000 WRITING COORDINATES TO RESTART FILE AT STEP 2714000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2714000 FINISHED WRITING RESTART VELOCITIES SMD 2714100 -18.5029 -6.26177 -21.4506 0 0 -108.518 PRESSURE: 2714100 -12086.4 -102.984 -107.463 -102.984 -11979 230.038 -110.235 238.311 -13565.1 GPRESSURE: 2714100 318.624 40.5952 122.215 62.092 489.194 284.618 -14.0285 191.743 -1442.26 PRESSAVG: 2714100 704.777 -23.8593 2.12506 -23.8593 569.822 -11.6928 -2.93155 -2.86071 -1193.86 GPRESSAVG: 2714100 702.289 -18.2484 -0.930757 -33.9564 570.895 -10.8424 -7.07731 -0.0141113 -1194.58 ENERGY: 2714100 6432.5514 12306.9993 5032.7794 250.4746 -113716.0069 1312.3069 0.6757 0.0000 35170.2507 -53209.9687 308.1399 -88380.2195 -53026.5726 309.3902 -12543.4985 -211.4791 455409.2396 26.9144 26.2011 SMD 2714200 -18.134 -6.18624 -21.7083 0 0 -19.3552 PRESSURE: 2714200 -11502.4 482.038 -72.2413 482.038 -11826.4 -206.296 -73.3998 -202.531 -13020.3 GPRESSURE: 2714200 997.818 199.929 -117.635 170.151 681.441 -250.148 2.78922 -317.381 -1141.58 PRESSAVG: 2714200 709.901 38.1265 85.3469 38.1265 569.746 -72.8257 82.7285 -64.3441 -1231.35 GPRESSAVG: 2714200 715.887 34.5538 86.6917 45.7434 555.676 -75.6063 80.4431 -58.9579 -1231.59 ENERGY: 2714200 6518.0458 12256.3992 5014.7054 247.3272 -113877.5568 1440.5927 1.2412 0.0000 35150.0890 -53249.1564 307.9632 -88399.2454 -53063.7153 309.4825 -12116.3739 179.2273 455221.1112 16.0984 13.3236 SMD 2714300 -18.4201 -5.89345 -21.8219 0 -0 19.7689 PRESSURE: 2714300 -11277.8 174.663 242.659 174.663 -11458.8 24.7622 252.045 29.5595 -13004.9 GPRESSURE: 2714300 674.08 113.93 103.18 -79.8204 693.351 -75.3436 142.195 -164.608 -1036.66 PRESSAVG: 2714300 691.677 29.4284 108.119 29.4284 465.051 -73.0134 115.907 -70.9675 -1283.37 GPRESSAVG: 2714300 690.401 30.436 106.816 32.5691 469.672 -68.5953 107.615 -77.5943 -1283.84 ENERGY: 2714300 6358.9650 12246.0735 5058.8594 256.0823 -113675.1387 1285.5781 0.6145 0.0000 35230.2207 -53238.7452 308.6653 -88468.9659 -53049.1123 308.6369 -11913.8424 110.2581 456704.5016 -42.2134 -41.2568 SMD 2714400 -18.1836 -6.12616 -22.1655 0 -0 138.772 PRESSURE: 2714400 -11306.2 -59.4963 372.628 -59.4963 -11109.6 -105.733 382.166 -93.8494 -13612.7 GPRESSURE: 2714400 748.215 27.3944 304.808 44.6138 742.147 -45.1605 288.035 -32.7062 -1567.09 PRESSAVG: 2714400 756.197 5.52803 18.717 5.52803 607.708 -26.7876 28.4266 -18.2195 -1316.01 GPRESSAVG: 2714400 750.098 4.17883 17.7854 -0.307684 609.003 -27.8089 30.1361 -21.8968 -1314.21 ENERGY: 2714400 6416.8269 12213.4090 4997.8205 249.2213 -113457.8122 1281.7635 0.8889 0.0000 35127.2120 -53170.6701 307.7628 -88297.8821 -52987.6134 307.9392 -12009.5080 -25.5773 457309.4075 15.9640 14.9642 SMD 2714500 -18.4369 -6.19353 -21.7529 0 0 -4.89597 PRESSURE: 2714500 -11523.1 422.704 -399.87 422.704 -11735.1 -744.097 -391.52 -742.135 -13422.7 GPRESSURE: 2714500 761.183 332.961 -78.2655 278.755 510.132 -487.619 -236.611 -329.329 -960.421 PRESSAVG: 2714500 799.192 51.0513 73.0969 51.0513 490.778 -137.558 80.7673 -131.699 -1302.64 GPRESSAVG: 2714500 803.268 59.5358 73.0554 51.0322 497.614 -129.916 89.4555 -119.367 -1298.34 ENERGY: 2714500 6470.1547 12245.1045 5041.6829 235.2403 -113767.8243 1300.9179 0.5822 0.0000 35209.4862 -53264.6555 308.4836 -88474.1418 -53082.1826 308.7661 -12226.9558 103.6316 455814.7505 -4.2243 0.8486 SMD 2714600 -18.5976 -6.54545 -21.8623 0 -0 32.7762 PRESSURE: 2714600 -11907.2 113.374 -73.6855 113.374 -12196.4 -273.135 -71.4466 -281.685 -13423.7 GPRESSURE: 2714600 461.589 90.1128 -35.6167 -28.1274 411.33 -155.857 -9.6234 -240.619 -894.265 PRESSAVG: 2714600 770.969 19.4876 54.5966 19.4876 457.436 -87.0868 59.3924 -90.4513 -1243.43 GPRESSAVG: 2714600 766.758 12.4349 61.2854 25.2967 463.299 -95.8616 56.2892 -87.8607 -1247.25 ENERGY: 2714600 6391.1118 12255.4892 4976.2724 255.2576 -113650.0485 1273.5844 1.4778 0.0000 35219.1957 -53277.6597 308.5687 -88496.8554 -53081.7398 309.2527 -12509.0878 -7.1154 455425.8753 -5.0076 -5.7292 SMD 2714700 -18.5019 -6.2757 -21.8179 0 -0 16.9782 PRESSURE: 2714700 -11526.8 -141.525 16.4186 -141.525 -12415.4 6.69954 18.5767 -3.96414 -13418.5 GPRESSURE: 2714700 701.651 -60.8073 195.213 -82.8931 254.733 -74.0887 56.9957 -64.3436 -1133.77 PRESSAVG: 2714700 766.639 83.0042 62.0253 83.0042 579.228 41.4751 76.3336 26.5395 -1293.44 GPRESSAVG: 2714700 770.658 83.3401 62.0421 77.1748 578.642 46.3758 72.463 11.1746 -1285.38 ENERGY: 2714700 6448.0069 12065.3700 4992.1254 231.2542 -113608.2025 1341.7412 1.3205 0.0000 35193.2281 -53335.1563 308.3412 -88528.3844 -53152.0649 309.0369 -12453.5693 -59.1277 456011.4053 17.4770 21.3062 SMD 2714800 -18.7248 -6.02916 -21.5407 0 0 -79.6621 PRESSURE: 2714800 -11671.3 -472.567 -370.668 -472.567 -11889.1 124.001 -320.765 102.615 -13304 GPRESSURE: 2714800 883.406 -155.552 -207.337 -303.374 460.631 123.079 33.2201 198.29 -1031.53 PRESSAVG: 2714800 756.752 -171.401 -94.9896 -171.401 377.428 -52.848 -87.1174 -64.5491 -1119.37 GPRESSAVG: 2714800 753.764 -173.085 -98.0556 -168.43 376.073 -56.0542 -82.6066 -47.7892 -1126.54 ENERGY: 2714800 6395.2301 12204.1033 4990.8620 244.9998 -113548.5005 1405.2751 0.7180 0.0000 35016.9411 -53290.3710 306.7967 -88307.3121 -53106.0841 308.1553 -12288.1513 104.1697 456022.0868 4.9356 1.0986 SMD 2714900 -18.1848 -5.89525 -21.5865 0 0 -64.1072 PRESSURE: 2714900 -12005 -84.3651 -480.745 -84.3651 -11542.7 5.24858 -482.934 10.682 -13217.6 GPRESSURE: 2714900 647.424 55.9823 -296.34 -16.4521 713.765 89.5819 -328.788 113.83 -1172.33 PRESSAVG: 2714900 715.461 -50.539 -138.484 -50.539 582.914 -33.2333 -130.057 -33.9598 -1306.11 GPRESSAVG: 2714900 719.256 -54.7598 -147.344 -51.0615 576.424 -24.9472 -128.589 -35.9793 -1304.3 ENERGY: 2714900 6386.3207 12230.7335 5058.5338 250.9798 -113447.6417 1144.6189 0.8279 0.0000 35115.2084 -53260.4187 307.6576 -88375.6272 -53076.7560 308.0616 -12255.1192 62.9532 455771.0400 -2.5791 -2.8747 SMD 2715000 -18.3506 -5.44895 -21.9603 0 -0 65.422 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2715000 -11162.4 -114.214 87.8393 -114.214 -11714.1 -162.031 127.038 -180.083 -13549.1 GPRESSURE: 2715000 680.898 -82.137 -123.976 25.1613 337.811 -101.393 97.2055 16.4639 -1306.47 PRESSAVG: 2715000 736.224 -107.217 -52.5974 -107.217 444.226 -80.3749 -43.4926 -83.7785 -1178.82 GPRESSAVG: 2715000 727.051 -115.729 -44.9755 -109.264 449.095 -77.8496 -46.0812 -94.1695 -1181.72 TIMING: 2715000 CPU: 33387.9, 0.0228364/step Wall: 33387.9, 0.0228364/step, 28.8246 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2715000 6431.9001 12229.4811 4975.5681 269.0048 -113540.3037 1162.4409 0.6552 0.0000 35150.4405 -53320.8129 307.9663 -88471.2535 -53136.3580 308.5827 -12141.8836 -95.9206 454103.2612 0.5420 -1.8586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2715000 WRITING COORDINATES TO DCD FILE AT STEP 2715000 WRITING COORDINATES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART VELOCITIES SMD 2715100 -18.1353 -5.60179 -22.1337 0 -0 125.288 PRESSURE: 2715100 -11116.1 -224.4 113.776 -224.4 -12062 286.82 120.143 282.389 -13366.6 GPRESSURE: 2715100 1047.46 -14.9419 -200.173 -113.484 475.282 194.484 41.3887 380.379 -1004.71 PRESSAVG: 2715100 739.307 -122.676 -40.3191 -122.676 474.756 -80.0125 -24.2739 -86.5808 -1289.83 GPRESSAVG: 2715100 737.728 -106.342 -52.1872 -122.255 480.26 -93.9597 -28.0376 -77.128 -1289.57 ENERGY: 2715100 6373.6829 12176.2656 5030.0569 248.8257 -113592.2795 1229.8446 0.6050 0.0000 35213.8948 -53319.1040 308.5222 -88532.9988 -53134.1593 308.7605 -12181.5568 172.6773 454158.3014 -25.2564 -23.8598 SMD 2715200 -18.0865 -5.6435 -22.3232 0 -0 190.777 PRESSURE: 2715200 -11633.1 -184.15 155.158 -184.15 -12662.1 -219.453 155.59 -225.05 -13680.7 GPRESSURE: 2715200 354.164 -129.003 -41.5149 -152.016 -106.381 -160.244 48.6619 -201.576 -1221.11 PRESSAVG: 2715200 724.358 -133.804 5.07914 -133.804 483.624 -64.5398 8.45972 -72.2075 -1163.57 GPRESSAVG: 2715200 725.286 -144.246 14.0967 -134.27 484.861 -57.5281 7.6541 -70.9975 -1167.04 ENERGY: 2715200 6393.5854 12263.6384 5016.4349 245.7942 -113299.4664 986.4334 1.1490 0.0000 35032.5275 -53359.9036 306.9332 -88392.4311 -53174.7800 308.8386 -12658.6419 -324.4422 455180.2949 14.8057 14.3709 LDB: ============= START OF LOAD BALANCING ============== 33400.1 LDB: ============== END OF LOAD BALANCING =============== 33400.1 SMD 2715300 -18.2754 -5.6081 -22.0579 0 -0 98.2698 PRESSURE: 2715300 -10816.3 202.716 -134.206 202.716 -11735.1 -56.2552 -136.941 -61.0818 -13133.3 GPRESSURE: 2715300 1017.04 -54.2431 -174.224 271.412 907.527 12.0165 -269.179 -90.6169 -722.108 PRESSAVG: 2715300 758.175 32.1216 -63.6606 32.1216 396.565 -126.785 -68.002 -128.651 -1240.38 GPRESSAVG: 2715300 766.222 38.1344 -55.004 22.268 388.092 -128.362 -58.8739 -134.689 -1238.53 ENERGY: 2715300 6384.3564 12231.1725 4962.7189 254.8979 -113467.8239 1340.8875 0.7774 0.0000 34908.7930 -53384.2204 305.8491 -88293.0134 -53203.7684 307.8798 -11894.8944 400.8212 454565.0369 -28.5469 -28.0717 LDB: ============= START OF LOAD BALANCING ============== 33402.4 LDB: TIME 33402.4 LOAD: AVG 1.50939 MAX 1.54442 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22883 LDB: TIME 33402.4 LOAD: AVG 1.50939 MAX 1.54442 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22883 LDB: ============== END OF LOAD BALANCING =============== 33402.4 SMD 2715400 -18.1864 -5.54213 -21.5736 0 0 -70.3249 PRESSURE: 2715400 -11809.9 117.562 -29.764 117.562 -12168.8 -274.589 -31.2529 -276.641 -13152.9 GPRESSURE: 2715400 538.294 -37.1325 -19.4759 88.6151 546.708 -55.6557 48.0701 -221.539 -817.37 PRESSAVG: 2715400 820.067 -40.3348 -39.181 -40.3348 400.377 -27.5355 -33.5232 -37.2887 -1122.82 GPRESSAVG: 2715400 820.791 -36.5161 -36.1196 -30.3217 396.988 -31.3003 -39.927 -37.2783 -1122.75 ENERGY: 2715400 6295.5146 12158.4913 5023.0328 249.6898 -113738.9735 1307.1980 0.7796 0.0000 35302.8964 -53401.3709 309.3020 -88704.2673 -53217.6248 308.0244 -12377.1818 89.2105 454464.1034 32.5421 31.6770 SMD 2715500 -18.1277 -5.57259 -21.4638 0 0 -108.793 PRESSURE: 2715500 -11350.5 44.9064 -48.3307 44.9064 -12240.2 -16.842 -44.7996 -14.1282 -12803.2 GPRESSURE: 2715500 926.379 -8.06503 -62.4833 -49.3482 355.305 3.65853 -23.5359 -8.20917 -832.315 PRESSAVG: 2715500 787.468 30.7084 -68.1021 30.7084 383.728 -102.943 -67.6548 -102.112 -1226.59 GPRESSAVG: 2715500 783.772 22.0901 -78.863 36.1558 383.783 -106.434 -68.8377 -104.413 -1223.82 ENERGY: 2715500 6318.3535 12179.8201 4959.1559 265.6774 -113865.5984 1475.7950 0.8873 0.0000 35241.9712 -53423.9380 308.7682 -88665.9092 -53238.2482 308.2750 -12131.3069 149.7898 455053.6188 -18.4634 -18.7548 SMD 2715600 -17.9906 -5.5866 -21.8513 0 -0 25.4539 PRESSURE: 2715600 -11530.1 232.392 -227.77 232.392 -11962.9 99.5925 -226.84 113.815 -12985 GPRESSURE: 2715600 392.083 41.6998 -245.002 47.4244 243.897 -81.5284 -139.52 56.9276 -1324.15 PRESSAVG: 2715600 818.889 -23.7259 -24.5284 -23.7259 404.117 -32.6399 -24.8735 -24.3259 -1076.05 GPRESSAVG: 2715600 812.809 -20.4501 -24.0601 -26.5186 400.8 -25.1456 -16.2949 -23.1679 -1083.47 ENERGY: 2715600 6315.9849 12160.7345 4987.2639 244.5734 -113488.6631 1237.3371 0.3859 0.0000 35128.1544 -53414.2289 307.7710 -88542.3834 -53224.9799 308.6536 -12159.3054 -229.3882 454800.3390 48.9864 43.3811 SMD 2715700 -17.848 -5.74572 -21.6061 0 0 -60.0596 PRESSURE: 2715700 -11452.5 -195.696 220.551 -195.696 -12060.3 -674 218.501 -669.368 -13270.5 GPRESSURE: 2715700 622.944 -6.22062 353.847 31.9771 354.699 -472.968 178.956 -321.48 -1250.93 PRESSAVG: 2715700 910.541 34.2035 -55.5248 34.2035 368.385 -213.026 -56.0344 -203.543 -1151.87 GPRESSAVG: 2715700 910.959 43.5091 -48.129 28.4658 375.32 -206.786 -61.6656 -195.287 -1146.18 ENERGY: 2715700 6352.8091 12142.1309 5015.3158 263.3252 -113448.5330 1094.4589 0.3297 0.0000 35237.0085 -53343.1549 308.7248 -88580.1634 -53160.0133 308.3147 -12261.1168 -91.0968 454779.1883 42.3516 46.6988 SMD 2715800 -18.3963 -5.97871 -22.0718 0 -0 101.381 PRESSURE: 2715800 -11443.5 -105.806 -372.072 -105.806 -11786.3 -341.695 -372.858 -337.799 -13405.5 GPRESSURE: 2715800 720.727 -66.7181 -80.7679 -34.5101 574.085 -96.2293 -86.486 -265.285 -1438.11 PRESSAVG: 2715800 787.96 -57.7809 -87.1171 -57.7809 401.805 -198.816 -76.982 -201.28 -1225.86 GPRESSAVG: 2715800 795.569 -71.6608 -81.4552 -54.7686 400.733 -195.541 -74.1678 -200.594 -1228.36 ENERGY: 2715800 6364.8108 12246.9358 4986.9501 242.8863 -113580.6954 1123.2262 0.5319 0.0000 35224.3834 -53390.9708 308.6141 -88615.3542 -53205.8626 307.8004 -12211.7707 -47.7672 455186.3741 -12.0307 -10.6874 SMD 2715900 -18.1709 -5.5448 -21.8075 0 -0 9.21021 PRESSURE: 2715900 -11937.3 30.0696 -376.001 30.0696 -12014.7 -285.032 -370.217 -269.344 -13490.5 GPRESSURE: 2715900 329.163 118.005 -275.821 45.5046 -117.227 -215.134 -332.5 -176.763 -1493.11 PRESSAVG: 2715900 696.847 10.5681 -80.0877 10.5681 475.062 -122.309 -76.4509 -113.948 -1152.8 GPRESSAVG: 2715900 696.341 7.79074 -101.643 7.10942 469.264 -145.191 -72.2631 -123.346 -1152.4 ENERGY: 2715900 6360.3474 12232.8386 5015.3006 244.0323 -113262.0241 932.7583 1.0915 0.0000 35147.6585 -53327.9968 307.9419 -88475.6553 -53141.3497 308.2249 -12480.8068 -427.0572 455146.5370 6.3711 4.4007 SMD 2716000 -17.9149 -5.94747 -22.0015 0 -0 76.2654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2716000 -11915.9 172.349 -411.058 172.349 -11815.3 -74.029 -409.459 -51.0847 -13423 GPRESSURE: 2716000 525.063 148.288 -266.882 -1.09276 393.182 66.1088 -290.856 -103.802 -1275.42 PRESSAVG: 2716000 740.135 40.6383 -170.608 40.6383 430.405 -83.3843 -166.524 -60.8762 -1248.6 GPRESSAVG: 2716000 741.453 48.9967 -162.564 44.1397 436.19 -67.9391 -161.701 -72.8088 -1241.53 TIMING: 2716000 CPU: 33410.9, 0.0229379/step Wall: 33410.9, 0.0229379/step, 28.9464 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2716000 6425.4853 12267.8826 5007.9507 241.3557 -113515.0411 1113.3210 1.7765 0.0000 35205.6770 -53251.5923 308.4502 -88457.2693 -53068.6873 308.8133 -12384.7349 -119.0573 454468.9506 -26.0195 -21.2946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2716000 WRITING COORDINATES TO DCD FILE AT STEP 2716000 WRITING COORDINATES TO RESTART FILE AT STEP 2716000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2716000 FINISHED WRITING RESTART VELOCITIES SMD 2716100 -18.108 -5.88499 -21.7952 0 -0 4.24026 PRESSURE: 2716100 -10891.4 384.587 -50.7626 384.587 -11037.9 13.7345 -47.8135 40.841 -13053.8 GPRESSURE: 2716100 1272.09 196.533 -46.3223 218.576 1128.3 -105.21 139.222 -68.4619 -899.564 PRESSAVG: 2716100 739.423 -43.3909 -140.092 -43.3909 522.096 -87.0251 -139.056 -60.8351 -1263.34 GPRESSAVG: 2716100 727.342 -47.858 -137.675 -43.6154 527.754 -91.6813 -144.996 -57.3437 -1266.4 ENERGY: 2716100 6314.1063 12208.9465 5008.3255 232.2516 -113610.5798 1333.1520 2.0574 0.0000 35164.5417 -53347.1989 308.0898 -88511.7405 -53156.9814 308.6924 -11661.0540 500.2726 454716.5500 -0.6057 -3.7692 SMD 2716200 -18.1196 -5.99505 -21.9464 0 -0 56.4139 PRESSURE: 2716200 -11255 -393.435 -343.488 -393.435 -11704.2 -243.412 -339.321 -223.208 -14054.9 GPRESSURE: 2716200 935.198 -250.456 -317.084 -285.831 277.49 -362.351 12.0424 -97.7864 -1707.42 PRESSAVG: 2716200 745.18 -55.2734 -140.513 -55.2734 383.358 -54.0535 -137.377 -28.521 -1165.51 GPRESSAVG: 2716200 754.514 -58.0737 -141.62 -51.9719 377.839 -48.6506 -136.414 -20.876 -1167.78 ENERGY: 2716200 6315.9055 12307.9641 5001.6272 256.0005 -113501.4403 1136.0511 2.6134 0.0000 35157.7050 -53323.5734 308.0299 -88481.2785 -53133.7841 308.5116 -12338.0305 -164.9110 455834.5756 -12.3255 -11.8104 SMD 2716300 -18.1174 -6.14917 -22.2199 0 -0 151.085 PRESSURE: 2716300 -11222.3 124.736 114.364 124.736 -12313.4 -178.959 117.051 -167.56 -13412.8 GPRESSURE: 2716300 886.943 224.439 2.08947 91.986 116.845 -141.855 89.1659 -229.886 -1391.84 PRESSAVG: 2716300 868.933 -37.7619 -8.13993 -37.7619 409.143 -32.3676 -3.56281 -15.3063 -1251.46 GPRESSAVG: 2716300 873.323 -34.8177 -10.0984 -37.0978 410.424 -29.7258 -4.3911 -14.9057 -1254.14 ENERGY: 2716300 6307.8164 12164.1375 5005.8192 245.6155 -113179.5183 1058.7366 2.3438 0.0000 35046.5742 -53348.4751 307.0563 -88395.0493 -53164.1601 308.1774 -12316.1680 -129.3519 454573.7364 8.8704 9.8701 SMD 2716400 -17.6631 -6.19134 -22.332 0 -0 189.664 PRESSURE: 2716400 -11385 -130.201 -64.7983 -130.201 -12015.1 16.2242 -66.9382 14.053 -13123.8 GPRESSURE: 2716400 664.445 -177.759 115.342 -136.64 475.174 -139.259 94.8578 13.9442 -1102.63 PRESSAVG: 2716400 853.582 -102.722 -100.853 -102.722 486.228 -45.7298 -101.788 -41.4811 -1290.45 GPRESSAVG: 2716400 859.32 -110.078 -96.5428 -99.8351 488.586 -42.4427 -105.248 -42.5114 -1298.43 ENERGY: 2716400 6311.5926 12332.6870 4978.3692 244.5815 -113408.0084 1091.5317 1.0333 0.0000 35108.4684 -53339.7447 307.5986 -88448.2131 -53154.6325 308.3443 -12174.6495 12.3305 454089.4537 16.4544 16.4937 SMD 2716500 -17.4597 -6.71032 -21.8009 0 -0 4.81848 PRESSURE: 2716500 -11429.2 76.3643 -177.13 76.3643 -11791.7 315.636 -179.69 310.787 -13601.2 GPRESSURE: 2716500 872.366 209.123 -119.296 55.1758 769.354 244.215 -261.811 86.8852 -1342.29 PRESSAVG: 2716500 804.509 -46.816 -21.205 -46.816 383.754 -90.3195 -24.691 -97.9285 -1185.36 GPRESSAVG: 2716500 790.416 -35.2529 -27.6403 -52.3286 387.146 -102.89 -32.8139 -89.9074 -1175.28 ENERGY: 2716500 6383.5488 12110.9673 5006.8357 240.9021 -113058.6630 1032.9200 1.4053 0.0000 35025.7716 -53256.3123 306.8740 -88282.0838 -53073.2441 307.5443 -12274.0707 99.8093 456348.5649 0.9660 0.7599 SMD 2716600 -18.1686 -7.00481 -21.9128 0 -0 43.3493 PRESSURE: 2716600 -11386.2 258.409 -276.066 258.409 -11368.1 52.0692 -277.154 54.3683 -13609.7 GPRESSURE: 2716600 1021.21 163.804 -103.582 151.296 885.537 19.4169 -178.103 -6.31794 -1528.58 PRESSAVG: 2716600 712.124 -54.8714 -166.819 -54.8714 492.06 -186.395 -167.223 -185.501 -1182.07 GPRESSAVG: 2716600 710.966 -56.3991 -163.756 -59.7575 490.451 -184.31 -158.189 -191.258 -1183.7 ENERGY: 2716600 6340.9204 12213.8756 4943.4850 250.1608 -113593.8478 1445.5356 1.0310 0.0000 35046.1269 -53352.7125 307.0524 -88398.8394 -53170.9319 307.2006 -12121.3254 126.0562 455865.9629 7.3701 5.9052 SMD 2716700 -18.3738 -6.38171 -21.7422 0 0 -16.2574 PRESSURE: 2716700 -11586.1 -228.477 -368.031 -228.477 -11641.6 69.3772 -365.229 73.1244 -13364.5 GPRESSURE: 2716700 716.903 -158.919 -169.177 -318.689 513.363 26.9838 -47.7075 108.965 -1335.78 PRESSAVG: 2716700 689.823 -80.2877 -86.114 -80.2877 514.744 -93.4886 -83.2967 -88.6214 -1284.66 GPRESSAVG: 2716700 695.831 -82.4386 -84.0853 -87.1486 510.329 -99.4079 -79.5749 -85.4516 -1281.82 ENERGY: 2716700 6376.5693 12127.2450 4974.7493 252.1065 -113385.6600 1409.7420 2.0435 0.0000 34832.0323 -53411.1721 305.1766 -88243.2044 -53228.7741 307.8496 -12197.4090 -35.1711 455772.1170 -26.6967 -25.2186 SMD 2716800 -17.9977 -5.78781 -21.6145 0 0 -60.9564 PRESSURE: 2716800 -12172.6 -344.97 -130.418 -344.97 -12087.4 -97.114 -123.133 -83.4021 -13254.9 GPRESSURE: 2716800 614.036 -57.665 -16.2433 -178.869 285.966 90.8944 -38.4245 40.276 -1260.51 PRESSAVG: 2716800 654.699 -58.7598 -145.296 -58.7598 487.025 -12.3867 -135.379 -8.8747 -1136.48 GPRESSAVG: 2716800 659.294 -55.3915 -140.917 -53.528 485.397 -4.20513 -144.246 -10.5217 -1138 ENERGY: 2716800 6332.9799 12170.2144 4965.6850 248.2892 -113079.6983 1047.6803 2.2290 0.0000 34929.7295 -53382.8909 306.0326 -88312.6204 -53196.8222 306.6552 -12504.9836 -120.1707 457002.6621 1.7473 2.2299 SMD 2716900 -17.3878 -5.78668 -21.5528 0 0 -82.7349 PRESSURE: 2716900 -11697.5 -294.42 27.7031 -294.42 -11945.2 -228.125 32.1588 -223.395 -12434.5 GPRESSURE: 2716900 708.837 -263.549 28.9644 -9.40722 695.157 46.2504 69.249 102.822 -705.595 PRESSAVG: 2716900 681.175 45.933 -31.6437 45.933 330.575 -183.404 -27.3956 -173.259 -1007.16 GPRESSAVG: 2716900 691.262 35.1651 -38.8798 62.9494 333.308 -177.003 -22.1597 -164.544 -1021.45 ENERGY: 2716900 6343.7667 12262.9443 4926.5462 251.6722 -113393.8722 1308.7931 0.4882 0.0000 34872.8999 -53426.7615 305.5347 -88299.6614 -53247.4412 306.9533 -12025.7382 232.7999 455693.6083 1.5299 1.0416 SMD 2717000 -17.904 -6.29113 -22.0084 0 -0 75.1821 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2717000 WRITING COORDINATES TO RESTART FILE AT STEP 2717000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2717000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2717000 -11559 -646.346 -523.354 -646.346 -12363.4 -236.738 -531.989 -230.883 -13228.5 GPRESSURE: 2717000 626.037 -370.232 -232.538 -217.921 392.636 189.132 -503.023 -29.0181 -1186.32 PRESSAVG: 2717000 753.882 -97.4002 -101.136 -97.4002 315.773 -55.6138 -102.356 -49.501 -1037.37 GPRESSAVG: 2717000 738.393 -102.245 -97.8126 -101.57 319.951 -64.51 -101.45 -54.6324 -1032.48 TIMING: 2717000 CPU: 33433.8, 0.0228984/step Wall: 33433.8, 0.0228984/step, 28.8902 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2717000 6355.4497 12193.3176 4930.1301 241.4794 -113665.0106 1382.0971 1.9414 0.0000 35075.3825 -53485.2128 307.3087 -88560.5953 -53299.3281 307.6295 -12383.6197 -55.8808 454839.5339 10.7633 8.6230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2717000 SMD 2717100 -17.8847 -6.46172 -21.9571 0 -0 56.9923 PRESSURE: 2717100 -11825.6 -101.076 -41.7344 -101.076 -11944.9 31.1959 -53.5012 25.9604 -13282.9 GPRESSURE: 2717100 320.257 -133.825 -35.2191 54.7505 627.392 128.633 6.15165 202.879 -1245.65 PRESSAVG: 2717100 680.419 47.8934 -93.8681 47.8934 428.235 -85.3673 -105.967 -85.2163 -996.43 GPRESSAVG: 2717100 671.066 53.4834 -87.4965 34.1813 426.669 -83.7016 -113.077 -84.7798 -990.616 ENERGY: 2717100 6285.1801 12178.6041 5030.1586 243.6914 -113721.3032 1241.7136 1.5328 0.0000 35172.9087 -53567.5139 308.1632 -88740.4226 -53381.9137 307.9833 -12351.1343 -99.3334 454350.4273 37.4081 35.7061 SMD 2717200 -17.4992 -6.03701 -21.6475 0 0 -50.8847 PRESSURE: 2717200 -11563.8 174.94 -0.344545 174.94 -11634 -316.172 -9.90211 -318.33 -12772.7 GPRESSURE: 2717200 642.331 181.813 -36.9512 128.027 702.679 -182.811 142.64 -249.826 -1001.73 PRESSAVG: 2717200 585.262 19.4433 11.1458 19.4433 409.919 -41.9991 1.05015 -48.1215 -1031.55 GPRESSAVG: 2717200 602.899 17.586 11.9266 19.3037 404.278 -44.784 1.22483 -57.6501 -1034.95 ENERGY: 2717200 6327.0867 12257.9156 5008.3768 248.6640 -113563.0972 1214.6531 1.6909 0.0000 35029.8777 -53474.8324 306.9100 -88504.7101 -53286.5526 308.1328 -11990.1556 114.4269 455052.2922 -12.1231 -9.2580 SMD 2717300 -17.7402 -5.12234 -22.0388 0 -0 84.7092 PRESSURE: 2717300 -11403.9 127.409 -520.411 127.409 -11628 -340.528 -535.843 -336.13 -12492.1 GPRESSURE: 2717300 1078.8 189.967 -411.822 33.7639 910.392 -186.505 -419.031 -169.362 -476.353 PRESSAVG: 2717300 553.73 29.3021 -61.4502 29.3021 475.526 -46.2274 -74.2761 -42.6339 -989.06 GPRESSAVG: 2717300 552.888 40.8009 -62.3715 32.6708 487.772 -51.4489 -75.3603 -40.6634 -995.684 ENERGY: 2717300 6413.6220 12155.8287 4956.7454 239.8756 -113698.1321 1422.2839 1.9653 0.0000 35138.1375 -53369.6738 307.8585 -88507.8113 -53189.6713 308.3352 -11841.3195 504.2797 454574.6473 13.3986 14.9917 SMD 2717400 -17.6733 -4.97226 -21.909 0 -0 39.2531 PRESSURE: 2717400 -11580.9 350.277 -169.5 350.277 -12393.2 -92.5124 -180.131 -90.0853 -13538.3 GPRESSURE: 2717400 659.709 1.9464 -78.7365 204.102 18.587 123.794 -174.683 -28.5269 -1541.01 PRESSAVG: 2717400 613.257 107.049 -23.7663 107.049 352.24 -9.15361 -26.3261 -10.3515 -1060.95 GPRESSAVG: 2717400 613.877 103.1 -21.9666 98.9646 346.402 -4.29505 -23.7882 -16.5382 -1050.65 ENERGY: 2717400 6381.7353 12110.3986 4972.2096 256.4619 -113328.6975 1058.9674 1.2288 0.0000 35154.2474 -53393.4484 307.9997 -88547.6959 -53211.3336 307.9517 -12504.1383 -287.5699 456161.1013 -31.8167 -30.1243 SMD 2717500 -17.9427 -5.5783 -21.7931 0 0 -1.36653 PRESSURE: 2717500 -11283 -16.7332 -239.497 -16.7332 -11582.7 167.436 -243.116 173.982 -12457.6 GPRESSURE: 2717500 849.876 -152.198 -204.699 -254.804 615.387 249.05 -60.974 66.1496 -504.329 PRESSAVG: 2717500 662.712 20.917 -58.0208 20.917 329.48 38.1366 -63.0013 41.0869 -1108.41 GPRESSAVG: 2717500 653.391 24.9182 -61.0168 26.638 331.688 38.7967 -58.8012 44.7346 -1108.66 ENERGY: 2717500 6364.0708 12185.2248 5004.1749 249.1780 -113388.3287 1285.8708 3.0736 0.0000 34879.9242 -53416.8116 305.5962 -88296.7358 -53231.4794 307.0260 -11774.4745 320.3113 455936.8832 -38.7402 -41.1939 SMD 2717600 -18.0686 -5.84642 -21.7554 0 0 -14.8073 PRESSURE: 2717600 -11767.7 382.39 -212.64 382.39 -12439.9 -117.239 -214.227 -104.673 -12773.7 GPRESSURE: 2717600 867.378 -47.8233 -164.355 73.7634 297.823 122.9 -244.048 152.756 -808.49 PRESSAVG: 2717600 577.93 12.1597 -54.7666 12.1597 384.167 -92.0988 -59.0181 -84.8037 -1022.14 GPRESSAVG: 2717600 583.747 6.5819 -55.0174 16.6701 386.832 -81.6254 -63.0558 -74.3746 -1020.14 ENERGY: 2717600 6352.6840 12256.1667 4970.3016 244.5183 -113547.0483 1279.3034 3.4219 0.0000 35064.3893 -53376.2632 307.2124 -88440.6525 -53193.0565 307.6417 -12327.1307 118.9035 456058.1773 -20.0127 -16.5209 SMD 2717700 -18.0024 -5.35514 -22.0404 0 -0 83.8784 PRESSURE: 2717700 -11915 287.606 -177.038 287.606 -12611.8 -359.152 -173.252 -353.993 -12734.1 GPRESSURE: 2717700 353.08 113.683 -68.8712 179.254 -62.3081 -238.26 -168.673 -78.5923 -1095.23 PRESSAVG: 2717700 737.971 40.7688 -17.8851 40.7688 303.041 7.14646 -14.7176 17.3994 -973.906 GPRESSAVG: 2717700 730.861 41.5828 -23.2661 31.6542 300.248 7.28166 -18.1446 4.76866 -980.989 ENERGY: 2717700 6465.5778 12038.2302 5038.8221 226.9875 -113503.1464 1271.4524 3.4626 0.0000 35167.6369 -53290.9768 308.1170 -88458.6138 -53111.5710 307.8075 -12420.2992 -268.1535 456695.2843 22.3687 16.7066 SMD 2717800 -18.0458 -5.6435 -22.2444 0 -0 154.366 PRESSURE: 2717800 -11203.5 -62.2256 81.3292 -62.2256 -11583.6 -98.9866 73.6538 -94.822 -12951.4 GPRESSURE: 2717800 896.643 53.1441 79.3084 62.2375 496.959 92.3106 95.2331 92.4647 -896.002 PRESSAVG: 2717800 591.573 82.2626 -44.3075 82.2626 344.298 -107.832 -50.6307 -103.147 -948.818 GPRESSAVG: 2717800 595.442 85.1618 -47.5784 88.7848 335.233 -118.27 -46.4394 -99.1724 -950.889 ENERGY: 2717800 6329.7516 12269.3449 5017.7078 263.2270 -113378.9303 1127.3680 1.7178 0.0000 35181.5910 -53188.2223 308.2392 -88369.8133 -53009.3418 308.3299 -11912.8288 165.8668 457310.6913 -4.3157 -6.7381 SMD 2717900 -18.0531 -5.72508 -21.6985 0 0 -35.6 PRESSURE: 2717900 -12038.8 117.482 278.263 117.482 -12215.8 -71.0115 275.106 -76.6209 -13187.5 GPRESSURE: 2717900 122.29 -181.42 137.034 13.3919 14.7736 86.4796 55.7327 64.7747 -959.006 PRESSAVG: 2717900 716.783 -32.2851 4.88996 -32.2851 350.65 -101.074 1.14556 -103.024 -1013.93 GPRESSAVG: 2717900 727.933 -27.8228 3.09557 -33.4743 346.514 -96.9899 -5.39062 -94.1656 -1001.71 ENERGY: 2717900 6330.3660 12213.0561 5020.8049 272.6877 -113617.3216 1376.0027 1.7525 0.0000 35168.7863 -53233.8653 308.1270 -88402.6516 -53045.1559 309.1674 -12480.7058 -273.9806 456136.4370 17.8336 24.2441 SMD 2718000 -17.7955 -5.93837 -21.8492 0 -0 16.4092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2718000 -11120.5 67.9347 364.316 67.9347 -11696.8 -122.729 370.468 -122.774 -12467.9 GPRESSURE: 2718000 894.889 -40.3171 374.386 -53.0826 657.466 -198.162 240.317 -46.5114 -424.892 PRESSAVG: 2718000 478.856 29.5871 80.5842 29.5871 337.735 -162.611 82.1504 -163.622 -898.748 GPRESSAVG: 2718000 473.078 17.5977 76.9619 39.5974 347.969 -164.414 90.8016 -168.752 -901.742 TIMING: 2718000 CPU: 33456.6, 0.022841/step Wall: 33456.6, 0.022841/step, 28.8114 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2718000 6316.2886 12327.0808 5046.9585 239.4145 -113527.4888 1323.4322 2.5558 0.0000 35105.0238 -53166.7346 307.5684 -88271.7584 -52983.4038 308.6992 -11761.7454 375.8208 454976.4923 -27.3858 -26.8983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2718000 WRITING COORDINATES TO DCD FILE AT STEP 2718000 WRITING COORDINATES TO RESTART FILE AT STEP 2718000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2718000 FINISHED WRITING RESTART VELOCITIES SMD 2718100 -18.3928 -6.50701 -22.2328 0 -0 149.297 PRESSURE: 2718100 -11357.5 371.147 365.703 371.147 -12049.7 -208.895 363.535 -206.082 -12477.4 GPRESSURE: 2718100 895.335 440.74 207.354 352.5 361.479 -18.4256 210.755 -38.9546 -668.952 PRESSAVG: 2718100 667.796 107.105 88.4966 107.105 426.024 -37.6788 86.8939 -36.1258 -1068.58 GPRESSAVG: 2718100 669.045 97.5734 100.408 90.8672 425.281 -39.4902 86.1682 -31.0293 -1070.69 ENERGY: 2718100 6335.3620 12189.9432 5028.1979 246.4383 -113353.2731 1246.0962 1.3859 0.0000 35206.9627 -53098.8870 308.4615 -88305.8496 -52908.8769 308.9951 -11961.5427 195.9541 455203.7451 8.4137 7.8776 SMD 2718200 -18.1768 -6.81625 -22.0782 0 -0 95.2449 PRESSURE: 2718200 -12079.6 -52.0157 13.2747 -52.0157 -12222.6 -552.456 13.2529 -534.334 -13124.2 GPRESSURE: 2718200 731.826 -55.7292 173.267 32.4013 403.898 -420.944 70.0401 -118.62 -1055.21 PRESSAVG: 2718200 667.354 124.211 139.404 124.211 360.726 -105.446 138.465 -94.2719 -1034.33 GPRESSAVG: 2718200 669.719 129.092 138.312 127.784 364.769 -102.535 137.065 -98.7526 -1031.53 ENERGY: 2718200 6439.8881 12196.5388 5003.4627 259.2916 -113447.8873 1186.9323 1.5951 0.0000 35291.5239 -53068.6548 309.2024 -88360.1788 -52882.6387 309.0736 -12475.4704 26.8374 456197.3503 -2.0851 0.9847 SMD 2718300 -17.976 -6.98947 -21.9669 0 -0 56.2271 PRESSURE: 2718300 -12041.8 331.588 112.052 331.588 -12340 -152.011 108.767 -142.089 -12722 GPRESSURE: 2718300 404.459 130.277 48.8236 -3.94917 356.311 32.7218 222.007 -110.79 -839.033 PRESSAVG: 2718300 660.888 50.6456 90.8198 50.6456 339.353 -122.839 90.1583 -108.466 -976.611 GPRESSAVG: 2718300 658.307 56.5201 86.0332 51.644 325.478 -121.442 92.703 -112.194 -982.297 ENERGY: 2718300 6405.0985 12347.6977 4985.6636 240.8631 -113541.5212 1294.8026 1.3848 0.0000 35116.2649 -53149.7460 307.6669 -88266.0109 -52964.3243 308.9274 -12367.9201 -26.0875 455784.9543 7.8765 0.4957 SMD 2718400 -17.5297 -7.33607 -21.9749 0 -0 58.6746 PRESSURE: 2718400 -11650.7 228.432 193.284 228.432 -12615.4 -172.296 190.291 -161.973 -13686.1 GPRESSURE: 2718400 678.442 125.53 -10.2696 -88.8628 176.385 -153.024 -53.0693 -45.8849 -1326.23 PRESSAVG: 2718400 690.632 32.3629 4.72255 32.3629 327.998 -63.3159 1.46369 -52.3864 -1037.91 GPRESSAVG: 2718400 677.792 33.5531 9.36636 33.6632 327.693 -81.5189 -2.40106 -47.2566 -1035.53 ENERGY: 2718400 6385.8555 12253.6458 4976.0846 247.9909 -113383.0001 1121.4177 1.0320 0.0000 35309.8315 -53087.1422 309.3628 -88396.9737 -52901.4177 308.7361 -12650.7389 -157.1339 456216.4401 -6.4274 -10.0154 SMD 2718500 -17.4577 -7.36598 -21.8002 0 0 -2.35954 PRESSURE: 2718500 -11133 -133.316 -142.261 -133.316 -11637.8 43.3731 -142.44 56.7812 -13262.8 GPRESSURE: 2718500 1001.31 -179.194 72.419 -44.7903 570.443 -48.7744 -75.9505 -39.0787 -1130.24 PRESSAVG: 2718500 709.008 9.17621 2.97838 9.17621 382.59 -43.9743 3.36377 -32.7564 -1114.47 GPRESSAVG: 2718500 710.391 0.000138484 4.31444 12.0888 391.833 -43.777 -3.45879 -29.2202 -1107.15 ENERGY: 2718500 6372.8337 12302.9107 5002.6745 252.3995 -113353.7699 1076.6877 1.8474 0.0000 35346.4368 -52997.9798 309.6835 -88344.4166 -52809.8549 310.7725 -12011.1902 147.1734 455188.7602 -7.6224 -1.6411 SMD 2718600 -17.652 -7.44415 -21.7377 0 0 -24.4158 PRESSURE: 2718600 -10741.9 3.68344 -215.382 3.68344 -11248.9 -163.305 -211.101 -137.066 -12675.9 GPRESSURE: 2718600 1044.97 27.0855 42.4773 -17.8751 781.4 -227.773 -6.7212 -11.4962 -765.031 PRESSAVG: 2718600 597.011 -4.38224 -151.798 -4.38224 456.934 -38.4648 -150.517 -19.9263 -994.167 GPRESSAVG: 2718600 601.36 -1.06408 -143.765 -13.3765 461.764 -22.5307 -151.709 -30.353 -1000.15 ENERGY: 2718600 6382.1149 12275.2403 5010.1905 252.1798 -113191.7376 1105.0610 3.7535 0.0000 35253.7057 -52909.4919 308.8710 -88163.1976 -52723.6029 309.7959 -11555.5735 353.7791 455461.5141 19.9258 20.9929 SMD 2718700 -18.3159 -7.71606 -21.5357 0 0 -94.9487 PRESSURE: 2718700 -11329.2 498.168 -281.963 498.168 -11952.1 -40.4661 -273.737 -8.77309 -13016 GPRESSURE: 2718700 692.39 90.5727 -248.613 365.334 425.326 11.8721 -271.206 -41.2267 -950.209 PRESSAVG: 2718700 631.485 -12.8979 -44.2771 -12.8979 495.2 -82.1477 -38.2537 -56.0028 -1085.24 GPRESSAVG: 2718700 629.795 -6.24312 -59.9114 -7.83207 492.015 -83.9214 -32.527 -57.9674 -1076.4 ENERGY: 2718700 6391.2638 12334.1473 5044.3259 248.4793 -113348.9508 1036.6538 5.3758 0.0000 35384.8348 -52903.8701 310.0199 -88288.7049 -52712.4355 310.1384 -12099.1063 55.8355 455464.9198 13.8157 15.1381 SMD 2718800 -18.4392 -7.41251 -21.7091 0 0 -35.0469 PRESSURE: 2718800 -11693.4 432.535 -146.293 432.535 -11978.8 57.7413 -140.602 86.3329 -13160.5 GPRESSURE: 2718800 811.343 175.265 -50.7952 -27.4052 537.73 44.3073 -224.315 90.2856 -1024.9 PRESSAVG: 2718800 548.228 93.8534 -90.524 93.8534 512.369 3.64919 -84.0149 33.4995 -1071.42 GPRESSAVG: 2718800 557.907 90.1026 -74.3603 89.1236 512.082 4.9575 -88.2097 38.1395 -1080.09 ENERGY: 2718800 6488.2565 12361.4426 5027.8060 235.8649 -113377.6619 1240.8093 4.4089 0.0000 35060.7456 -52958.3280 307.1804 -88019.0736 -52778.3337 309.8957 -12277.5909 108.0567 455803.8957 -3.6086 -3.3685 SMD 2718900 -18.5336 -6.97787 -21.4853 0 0 -113.148 PRESSURE: 2718900 -12078.3 410.663 -273.27 410.663 -12083.3 210.179 -265.651 232.575 -13513.6 GPRESSURE: 2718900 388.623 126.343 -128.178 183.419 429.045 307.041 -471.355 237.538 -1277.71 PRESSAVG: 2718900 589.349 39.7887 -92.8302 39.7887 481.003 52.2391 -86.0837 77.8631 -1018.55 GPRESSAVG: 2718900 581.561 42.9463 -103.78 47.453 473.977 49.1944 -83.4938 81.2672 -1020.55 ENERGY: 2718900 6416.3942 12162.4526 5034.3968 231.6789 -113302.6071 1085.5476 2.3932 0.0000 35415.2851 -52954.4587 310.2867 -88369.7438 -52767.8154 309.2455 -12558.3889 -153.3462 455855.5765 17.2683 11.6644 SMD 2719000 -18.6193 -6.99523 -21.814 0 -0 0.701525 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2719000 -10944.2 268.753 -162.527 268.753 -11913.4 127.01 -164.23 151.178 -13025.3 GPRESSURE: 2719000 1234.88 211.866 5.9931 216.392 490.108 85.542 54.1781 -72.0719 -821.012 PRESSAVG: 2719000 648.263 30.622 -126.672 30.622 439.924 82.2547 -117.854 104.61 -1081.89 GPRESSAVG: 2719000 641.297 28.0803 -124.955 41.0055 437.267 78.8208 -129.718 106.642 -1083.22 TIMING: 2719000 CPU: 33479.5, 0.0228597/step Wall: 33479.5, 0.0228597/step, 28.8286 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2719000 6475.1892 12273.3945 4975.9771 239.6593 -113273.9077 1333.7336 2.8113 0.0000 35004.7324 -52968.4103 306.6897 -87973.1428 -52790.4160 309.8859 -11960.9880 301.3257 455474.6643 2.1008 -1.5515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2719000 WRITING COORDINATES TO DCD FILE AT STEP 2719000 WRITING COORDINATES TO RESTART FILE AT STEP 2719000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2719000 FINISHED WRITING RESTART VELOCITIES SMD 2719100 -18.1338 -6.91615 -22.1003 0 -0 99.7977 PRESSURE: 2719100 -11474.9 191.012 -67.4278 191.012 -12114.5 414.338 -70.1351 431.219 -13459.8 GPRESSURE: 2719100 577.85 130.201 -133.884 197.222 340.691 326.548 -263.056 164.633 -1206.69 PRESSAVG: 2719100 610.424 117.656 -76.6882 117.656 457.343 96.8754 -77.5443 118.081 -1139.04 GPRESSAVG: 2719100 624.034 114.838 -78.1579 108.953 456.165 101.618 -67.0868 113.023 -1136.47 ENERGY: 2719100 6472.8376 12370.3131 4987.3427 257.4457 -113374.2238 961.6500 3.3044 0.0000 35373.5726 -52947.7577 309.9212 -88321.3303 -52759.1517 309.4234 -12349.7662 -96.0482 455634.2620 -23.7573 -18.7562 SMD 2719200 -17.622 -6.76891 -21.5351 0 0 -96.9003 PRESSURE: 2719200 -11707.4 172.59 324.699 172.59 -11805.6 -85.7857 332.521 -75.0335 -13652 GPRESSURE: 2719200 339.214 113.603 47.5953 197.856 313.149 -276.641 -24.5471 -13.2147 -1677.8 PRESSAVG: 2719200 625.752 71.3466 23.4073 71.3466 472.554 -78.1187 27.2544 -66.7657 -1077.71 GPRESSAVG: 2719200 621.737 82.6597 22.4046 61.3269 474.788 -78.7246 32.414 -64.6016 -1076.67 ENERGY: 2719200 6471.8335 12319.4493 4991.8684 243.1103 -113255.0994 1052.5085 3.2284 0.0000 35213.0075 -52960.0935 308.5145 -88173.1010 -52782.7200 309.9336 -12388.3530 -341.8110 456753.3935 6.8640 6.6186 LDB: ============= START OF LOAD BALANCING ============== 33491.7 LDB: ============== END OF LOAD BALANCING =============== 33491.7 SMD 2719300 -18.1953 -6.59785 -21.3996 0 0 -144.293 PRESSURE: 2719300 -11644.4 -239.148 404.647 -239.148 -11293.3 248.075 403.617 257.887 -13033.7 GPRESSURE: 2719300 796.452 112.591 168.152 85.4824 676.812 -1.77782 99.0783 -80.659 -1012.39 PRESSAVG: 2719300 644.367 97.7553 118.876 97.7553 506.682 -13.6887 124.157 -5.41663 -1150.67 GPRESSAVG: 2719300 646.289 91.0341 119.808 111.771 513.413 -18.5658 125.512 -0.444536 -1147.61 ENERGY: 2719300 6354.8858 12217.1122 4989.0192 242.2835 -113242.2669 1118.1360 4.3755 0.0000 35279.7775 -53036.6772 309.0995 -88316.4547 -52846.3883 309.1148 -11990.4482 153.6262 456420.5557 0.1248 4.0315 LDB: ============= START OF LOAD BALANCING ============== 33494 LDB: TIME 33494 LOAD: AVG 1.52211 MAX 1.55597 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23936 LDB: TIME 33494 LOAD: AVG 1.52211 MAX 1.55597 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23936 LDB: ============== END OF LOAD BALANCING =============== 33494 SMD 2719400 -18.1089 -6.76408 -21.7294 0 0 -30.0858 PRESSURE: 2719400 -11400.9 -587.123 156.644 -587.123 -11323.7 14.8476 152.438 28.3048 -13060.5 GPRESSURE: 2719400 756.174 -203.696 -28.5001 -188.006 773.522 -173.041 -4.50899 -208.42 -901.734 PRESSAVG: 2719400 610.955 49.9308 139.835 49.9308 489.385 -41.2924 134.278 -28 -1071.62 GPRESSAVG: 2719400 613.17 62.3155 138.752 45.1605 498.216 -30.7759 122.149 -35.9743 -1081.55 ENERGY: 2719400 6303.3566 12261.9208 5019.1461 250.8349 -113507.8260 1361.8576 3.5147 0.0000 35146.3053 -53160.8900 307.9301 -88307.1953 -52971.2901 308.9815 -11928.3460 209.3206 455262.5532 9.5745 9.9467 SMD 2719500 -18.0313 -7.05825 -22.0422 0 -0 78.2407 PRESSURE: 2719500 -11245.2 -8.32849 330.563 -8.32848 -11296.3 -423.522 327.928 -407.998 -13432.7 GPRESSURE: 2719500 942.239 42.4086 130.268 130.869 642.695 -225.164 82.5669 -152.92 -1446.32 PRESSAVG: 2719500 653.655 -9.66854 42.372 -9.66854 621.453 -166.731 39.7634 -154.232 -1288.16 GPRESSAVG: 2719500 654.07 -20.0086 33.8938 -9.1395 611.082 -171.439 56.3675 -148.98 -1290.49 ENERGY: 2719500 6360.1557 12166.7373 4968.4109 234.0804 -113555.8254 1325.4882 3.7131 0.0000 35399.4338 -53097.8059 310.1478 -88497.2397 -52912.1671 308.8594 -11991.3899 46.2032 457254.9158 -4.3495 -8.4468 SMD 2719600 -17.7631 -6.82438 -21.8778 0 -0 20.7852 PRESSURE: 2719600 -11488.3 -112.311 134.833 -112.311 -11569.9 -364.683 138.988 -355.115 -13268.6 GPRESSURE: 2719600 960.556 107.018 -193.933 -34.2172 839.065 -406.788 -56.5493 -355.067 -923.182 PRESSAVG: 2719600 703.401 -5.31324 50.6565 -5.31324 580.883 -80.6976 52.4408 -66.9 -1298.49 GPRESSAVG: 2719600 704.942 -21.0122 51.9748 3.38478 577.379 -76.8236 50.5844 -67.3789 -1295.85 ENERGY: 2719600 6367.4993 12237.6217 4999.6897 238.4932 -113683.7010 1559.3974 2.8084 0.0000 35182.4349 -53095.7563 308.2466 -88278.1912 -52912.3323 309.3071 -12108.9263 292.1463 455798.1862 -4.7348 -4.5078 SMD 2719700 -17.8618 -6.80944 -22.115 0 -0 102.827 PRESSURE: 2719700 -11833.3 -301.617 346.087 -301.617 -11790.4 -63.4633 349.255 -59.7597 -13492 GPRESSURE: 2719700 659.105 -58.7133 305.848 -12.4458 711.811 -40.5824 239.798 -152.427 -1197.48 PRESSAVG: 2719700 730.166 -46.4697 46.2423 -46.4697 594.933 -105.339 48.444 -97.793 -1335.11 GPRESSAVG: 2719700 732.682 -30.0089 53.9174 -54.812 596.973 -106.217 38.2061 -97.4059 -1326.9 ENERGY: 2719700 6368.5748 12303.1515 5003.2952 237.7299 -113453.3588 1397.7925 2.2087 0.0000 35114.4278 -53026.1784 307.6508 -88140.6062 -52845.3776 309.8842 -12371.8831 57.8132 455913.6629 -3.3355 0.9179 SMD 2719800 -18.25 -6.97329 -21.6977 0 0 -42.4964 PRESSURE: 2719800 -11902.9 -202.387 132.08 -202.387 -12186 -13.3761 134.806 -11.9409 -13125.9 GPRESSURE: 2719800 594.869 -12.2707 209.27 8.78086 82.9391 99.3831 249.088 -23.897 -1225.08 PRESSAVG: 2719800 686.891 -102.318 58.5704 -102.318 587.321 -58.6509 61.5125 -55.4199 -1231.23 GPRESSAVG: 2719800 689.195 -105.299 57.1555 -95.0087 586.217 -53.8105 61.9559 -66.7096 -1239.19 ENERGY: 2719800 6464.6961 12211.5018 4964.7870 249.7560 -113487.9795 1313.5989 1.6477 0.0000 35268.2920 -53013.7001 308.9988 -88281.9921 -52834.9533 309.2163 -12404.9338 -182.4254 455920.4711 14.3273 12.0726 SMD 2719900 -18.2305 -7.24845 -21.8273 0 -0 2.19057 PRESSURE: 2719900 -11851.8 -126.19 -67.3749 -126.19 -11474.4 -382.302 -62.0043 -380.603 -13148.4 GPRESSURE: 2719900 558.41 -3.14365 -35.0217 61.6386 813.912 -5.53819 -78.9625 -220.04 -1116.52 PRESSAVG: 2719900 629.378 -98.4242 -36.5894 -98.4242 522.912 -110.17 -32.2767 -107.104 -1059.17 GPRESSAVG: 2719900 622.829 -104.714 -29.2848 -108.162 523.762 -116.968 -29.7407 -91.6743 -1058.45 ENERGY: 2719900 6378.2662 12210.9436 4928.1148 249.4614 -113695.6821 1390.5192 1.8791 0.0000 35433.5193 -53102.9786 310.4465 -88536.4978 -52917.8341 310.4074 -12158.2138 85.2685 455071.0038 31.0413 29.3809 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2720000 -17.8676 -6.96077 -21.8969 0 -0 26.026 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2720000 -11520.3 59.5629 160.994 59.5629 -11822.8 -148.099 163.504 -140.699 -13069.7 GPRESSURE: 2720000 467.467 -3.34128 101.487 145.775 450.133 -23.7795 -56.4896 -142.634 -1275.45 PRESSAVG: 2720000 749.473 -35.3616 64.6233 -35.3616 489.867 -11.5977 69.397 -5.66625 -1215.3 GPRESSAVG: 2720000 749.734 -30.2358 68.6238 -33.0521 486.787 -5.2321 70.0329 -8.0861 -1205.87 TIMING: 2720000 CPU: 33502.3, 0.0228438/step Wall: 33502.3, 0.0228438/step, 28.8023 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720000 6447.7868 12223.2391 5036.0942 256.7624 -113265.3225 1158.7238 2.6695 0.0000 34980.1853 -53159.8613 306.4746 -88140.0466 -52976.0167 309.1394 -12137.5947 -119.2835 455851.5489 8.0143 10.2158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2720000 WRITING COORDINATES TO DCD FILE AT STEP 2720000 WRITING COORDINATES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART VELOCITIES SMD 2720100 -17.8377 -6.63858 -21.6268 0 0 -68.1615 PRESSURE: 2720100 -11131.7 308.744 -119.774 308.744 -12177.6 134.806 -112.089 137.543 -12799.1 GPRESSURE: 2720100 815.035 -56.3754 -12.8766 -28.8915 414.255 77.5974 62.663 245.875 -702.652 PRESSAVG: 2720100 698.252 -24.6333 6.54325 -24.6333 365.846 47.8906 13.9756 50.1218 -1158.87 GPRESSAVG: 2720100 698.774 -32.5482 -6.3484 -23.4501 370.547 28.3575 19.2703 40.5094 -1167.08 ENERGY: 2720100 6367.7752 12276.3940 5017.1543 248.5800 -113702.0813 1376.4482 1.6680 0.0000 35288.4479 -53125.6137 309.1754 -88414.0615 -52942.0012 308.3762 -12036.1462 175.5458 454891.9074 -31.5918 -32.5869 SMD 2720200 -18.1418 -6.34957 -21.6328 0 0 -66.4285 PRESSURE: 2720200 -11964.1 124.566 -156.911 124.566 -11427.7 -26.1549 -154.056 -14.0466 -13583.9 GPRESSURE: 2720200 790.673 -51.0894 71.737 -170.83 683.562 245.182 -11.8624 30.5033 -1293.43 PRESSAVG: 2720200 713.757 -59.7849 50.2536 -59.7849 651.279 29.8175 56.0627 35.8846 -1281.13 GPRESSAVG: 2720200 719.517 -61.0036 60.927 -56.4793 651.069 44.5367 45.3615 39.9653 -1278.92 ENERGY: 2720200 6315.8472 12213.0112 5012.8330 220.4982 -113400.8572 1191.3692 1.1558 0.0000 35346.4857 -53099.6569 309.6839 -88446.1426 -52910.5260 308.8201 -12325.2018 60.2679 455777.3660 27.9701 30.5566 SMD 2720300 -18.219 -6.47325 -22.1881 0 -0 126.141 PRESSURE: 2720300 -11571.3 322.512 -111.029 322.512 -11688.6 312.123 -109.596 333.577 -13618.5 GPRESSURE: 2720300 1034.5 12.4553 -84.6609 46.7006 646.27 209.077 -37.7506 133.591 -1308.94 PRESSAVG: 2720300 674.104 -56.4408 12.8914 -56.4408 460.713 60.4335 13.8258 75.9441 -1143.77 GPRESSAVG: 2720300 677.725 -52.8055 18.0456 -67.8585 468.564 56.9253 28.0643 71.2551 -1146.5 ENERGY: 2720300 6452.4060 12324.3761 4996.0575 243.4854 -113559.7842 1285.2542 1.0201 0.0000 35192.6477 -53064.5373 308.3361 -88257.1850 -52876.9615 308.6124 -12292.8116 123.9446 455611.8750 -2.9856 -0.0717 SMD 2720400 -17.9099 -6.39741 -21.5453 0 0 -97.5135 PRESSURE: 2720400 -11620.3 -137.042 177.636 -137.042 -11435.4 -55.7345 179.738 -48.0717 -12850.3 GPRESSURE: 2720400 1232.61 -12.4359 118.8 29.6019 837.389 -57.8865 176.614 -207.658 -769.038 PRESSAVG: 2720400 713.553 -61.9101 -10.0238 -61.9101 528.736 -8.33712 -8.30485 5.8231 -1313 GPRESSAVG: 2720400 705.304 -49.0627 -17.0612 -53.4936 520.296 -2.67321 -19.8766 4.29336 -1309.81 ENERGY: 2720400 6343.6395 12311.9350 4999.9713 239.3792 -113636.0156 1433.7396 0.4251 0.0000 35363.9676 -52942.9583 309.8371 -88306.9259 -52752.7289 309.2974 -11968.6506 433.6548 455168.0733 -23.5691 -28.0687 SMD 2720500 -17.7863 -6.8876 -21.2466 0 0 -201.633 PRESSURE: 2720500 -12065.8 -345.885 -728.041 -345.885 -11824.9 -71.5709 -718.988 -67.1031 -13568.1 GPRESSURE: 2720500 517.032 -206.49 -370.348 -9.25051 558.451 -94.3028 -380.666 -46.4787 -1344.76 PRESSAVG: 2720500 742.489 -29.5193 -81.856 -29.5193 494.173 78.2831 -76.2526 83.6939 -1221.91 GPRESSAVG: 2720500 732.48 -28.2069 -77.5611 -13.175 497.504 69.8205 -80.5347 86.6585 -1220.25 ENERGY: 2720500 6384.2597 12304.8804 5001.3505 232.7994 -113409.0448 1120.7334 0.4921 0.0000 35492.6172 -52871.9121 310.9642 -88364.5293 -52685.6813 310.5971 -12486.2540 -89.7591 457028.2274 4.9182 3.2430 SMD 2720600 -17.7851 -7.14549 -21.8436 0 -0 5.41243 PRESSURE: 2720600 -10940.2 -23.6489 -520.002 -23.6489 -11495.8 317.401 -515.165 319.224 -13421.2 GPRESSURE: 2720600 915.59 -93.9058 -293.517 -38.8366 616.38 112.205 -183.937 -35.5773 -1214.87 PRESSAVG: 2720600 679.422 -52.934 -61.9858 -52.934 551.254 -42.1765 -52.9987 -37.9616 -1278.03 GPRESSAVG: 2720600 682.011 -51.9461 -69.9406 -65.1401 541.939 -30.6866 -37.8035 -35.6336 -1276.31 ENERGY: 2720600 6493.0665 12232.9640 5058.5950 255.7841 -113365.3864 1255.1620 0.3323 0.0000 35281.6415 -52787.8410 309.1158 -88069.4825 -52607.5928 309.6663 -11952.4226 105.6995 456436.8792 -15.7849 -17.4546 SMD 2720700 -18.0477 -7.70519 -22.1264 0 -0 103.323 PRESSURE: 2720700 -11514.3 133.781 100.845 133.781 -11664.4 82.9029 102.928 96.3424 -13778.9 GPRESSURE: 2720700 541.904 89.8257 87.9492 151.157 563.283 -120.518 175.903 -82.9766 -1304.41 PRESSAVG: 2720700 651.559 55.7516 -117.316 55.7516 605.35 -37.5776 -116.859 -30.3397 -1259.33 GPRESSAVG: 2720700 657.597 46.3803 -107.846 47.5842 602.369 -40.0111 -122.686 -28.2451 -1260.96 ENERGY: 2720700 6501.4779 12288.3977 5008.8680 237.6822 -113466.8341 1256.8350 0.8189 0.0000 35394.3372 -52778.4173 310.1032 -88172.7546 -52591.1467 309.8074 -12319.1894 -66.4077 457246.3680 -0.8068 -0.3304 SMD 2720800 -18.2568 -7.85162 -21.4754 0 0 -123.192 PRESSURE: 2720800 -11456.5 -73.4391 264.927 -73.4391 -11883.6 406.071 266.193 414.826 -13483.1 GPRESSURE: 2720800 369.564 206.386 203.41 160.992 233.311 385.477 186.674 156.547 -1442.67 PRESSAVG: 2720800 615.687 -42.8167 5.9849 -42.8167 554.789 95.4189 4.71407 104.227 -1219.28 GPRESSAVG: 2720800 615.39 -59.5106 -13.2443 -19.1497 564.955 90.311 10.0361 101.324 -1220.65 ENERGY: 2720800 6490.0974 12344.6230 4950.7447 240.8354 -113079.0356 1060.6208 0.8404 0.0000 35206.5293 -52784.7445 308.4577 -87991.2738 -52594.7071 310.3191 -12274.4251 -279.9335 458286.7814 -16.2692 -13.4366 SMD 2720900 -18.5468 -7.71852 -21.605 0 0 -78.4974 PRESSURE: 2720900 -11118 -76.8492 -199.789 -76.8492 -11336.8 61.6964 -210.209 62.8591 -13202 GPRESSURE: 2720900 1065.11 -83.049 -92.5136 -38.6977 584.318 114.261 -113.157 -139.118 -901.087 PRESSAVG: 2720900 689.279 49.6336 19.5776 49.6336 515.347 134.054 17.8822 141.437 -1206.73 GPRESSAVG: 2720900 688.261 70.0456 35.4228 34.8497 510.206 140.045 9.31824 141.13 -1211.05 ENERGY: 2720900 6376.4897 12315.7128 4922.3470 244.7272 -113382.8421 1230.2819 1.8210 0.0000 35467.0385 -52824.4241 310.7401 -88291.4626 -52633.9785 310.3457 -11885.6121 249.4486 456746.7745 -0.7012 -4.1928 SMD 2721000 -18.7144 -7.06945 -22.2863 0 -0 157.82 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2721000 -12160 239.127 73.4487 239.127 -11990.9 343.486 69.1796 344.416 -13827.5 GPRESSURE: 2721000 297.99 250.393 -144.764 47.8219 444.914 297.724 59.7208 356.55 -1742.71 PRESSAVG: 2721000 696.013 26.0631 2.97843 26.0631 551.821 159.772 -0.354751 157.808 -1230.31 GPRESSAVG: 2721000 692.014 17.7719 -5.07557 23.7543 556.519 149.854 3.73303 168.259 -1225.97 TIMING: 2721000 CPU: 33525.1, 0.0228153/step Wall: 33525.1, 0.0228153/step, 28.76 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2721000 6476.6740 12374.4974 5009.3140 243.2423 -112835.5868 856.5263 1.1139 0.0000 35206.0374 -52668.1816 308.4534 -87874.2189 -52474.3691 309.7832 -12659.4716 -333.2688 457767.6502 5.8431 7.5213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2721000 WRITING COORDINATES TO DCD FILE AT STEP 2721000 WRITING COORDINATES TO RESTART FILE AT STEP 2721000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2721000 FINISHED WRITING RESTART VELOCITIES SMD 2721100 -18.5158 -6.57397 -22.1021 0 -0 93.4685 PRESSURE: 2721100 -11938.9 221.066 -147.822 221.066 -12073.4 123.477 -146.57 127.493 -13239 GPRESSURE: 2721100 73.4444 155.812 -394.717 140.183 5.19213 110.418 -261.503 -20.1331 -1449.33 PRESSAVG: 2721100 635.752 114.313 90.5867 114.313 547.234 80.581 83.3359 87.9456 -1175.19 GPRESSAVG: 2721100 645.599 119.447 96.5034 113.188 535.83 87.8392 76.6625 81.886 -1181.04 ENERGY: 2721100 6443.2858 12246.5216 4994.4201 232.3194 -113071.4033 958.9622 0.9544 0.0000 35502.6626 -52692.2773 311.0522 -88194.9399 -52502.1841 309.9989 -12417.1218 -456.8980 456930.6434 2.5986 0.1293 SMD 2721200 -18.4885 -6.67243 -22.0507 0 -0 75.2729 PRESSURE: 2721200 -10815.2 24.3521 197.485 24.3521 -11213.1 207.935 182.739 221.824 -12717.1 GPRESSURE: 2721200 933.111 170.862 189.32 104.968 584.745 64.9535 114.647 135.852 -708.177 PRESSAVG: 2721200 682.989 52.2324 23.0097 52.2324 558.521 58.4616 17.6992 67.0774 -1194.92 GPRESSAVG: 2721200 677.248 56.5697 21.6147 55.0838 560.709 60.1879 18.7002 70.1451 -1192.72 ENERGY: 2721200 6329.1591 12274.4966 5062.6856 242.4532 -113040.6356 1065.4485 2.0382 0.0000 35452.5849 -52611.7695 310.6135 -88064.3544 -52419.5622 310.4666 -11581.7719 269.8932 456402.2150 15.5311 15.0789 SMD 2721300 -18.2827 -6.55582 -22.2573 0 -0 146.72 PRESSURE: 2721300 -11385.5 350.212 -105.576 350.212 -11300.6 227.879 -119.214 245.915 -13484.5 GPRESSURE: 2721300 538.236 86.426 -46.4033 172.077 746.701 148.269 34.2661 165.116 -1247.45 PRESSAVG: 2721300 557.047 71.4721 -45.9452 71.4721 634.049 15.5619 -56.8948 31.6176 -1291.93 GPRESSAVG: 2721300 553.314 62.3426 -48.4695 59.6072 639.6 12.043 -59.2358 41.377 -1285.21 ENERGY: 2721300 6447.6427 12145.2519 5039.0139 249.4914 -113493.5851 1334.4445 1.9936 0.0000 35688.6977 -52587.0494 312.6822 -88275.7471 -52395.1402 311.5022 -12056.8425 12.4945 455718.7057 -33.6123 -30.7639 SMD 2721400 -18.1404 -6.33648 -22.2258 0 -0 135.42 PRESSURE: 2721400 -11347.7 -15.8727 337.93 -15.8727 -11228.3 2.81015 329.826 26.9665 -12895.9 GPRESSURE: 2721400 549.71 -67.0883 82.7189 181.854 600.34 2.21402 60.4345 -65.7368 -914.105 PRESSAVG: 2721400 577.61 43.2432 14.8535 43.2432 739.442 55.4699 3.78127 75.6733 -1272.47 GPRESSAVG: 2721400 580.044 49.2393 11.7116 50.9968 739.244 51.5318 3.61362 68.481 -1275.64 ENERGY: 2721400 6334.0487 12207.1442 5033.3572 252.9324 -113122.6660 1110.4707 1.7647 0.0000 35408.2605 -52774.6877 310.2252 -88182.9482 -52581.7603 309.9078 -11823.9637 78.6486 455846.2260 14.8623 14.5508 SMD 2721500 -18.3179 -6.09349 -22.1399 0 -0 105.212 PRESSURE: 2721500 -11315.1 50.5512 94.536 50.5512 -11333 135.204 102.953 140.359 -13486.6 GPRESSURE: 2721500 439.974 143.309 70.5847 35.5909 501.576 42.3197 173.618 128.679 -1280.05 PRESSAVG: 2721500 417.347 -38.1348 38.9796 -38.1348 688.266 -39.5256 29.5513 -22.2565 -1159.69 GPRESSAVG: 2721500 416.286 -49.9155 46.7865 -41.7015 689.188 -37.9684 21.0837 -30.5128 -1157.27 ENERGY: 2721500 6369.9057 12267.0025 5009.8714 247.5860 -112868.6332 973.8567 2.0218 0.0000 35176.5540 -52821.8352 308.1951 -87998.3892 -52637.5922 309.5517 -12044.9169 -112.8334 456102.9173 -18.0262 -17.2639 SMD 2721600 -18.5326 -6.59499 -22.5034 0 -0 231.147 PRESSURE: 2721600 -11839.8 -265.738 97.1891 -265.738 -11547.4 -552.921 103.9 -539.097 -14062.2 GPRESSURE: 2721600 293.755 -156.568 -95.0269 -151.676 466.119 -272.287 63.1234 -414.967 -1568.07 PRESSAVG: 2721600 561.721 4.58837 35.0338 4.58837 700.702 -50.655 38.5441 -40.445 -1196.71 GPRESSAVG: 2721600 573.486 16.0854 38.6434 9.66066 701.29 -55.7279 58.73 -34.3591 -1207.05 ENERGY: 2721600 6487.8779 12284.1102 5008.5725 242.9956 -113190.9312 1024.5323 2.4826 0.0000 35309.1163 -52831.2440 309.3565 -88140.3603 -52641.5340 309.1231 -12483.1283 -269.3969 456113.4989 21.9042 22.5764 SMD 2721700 -18.0758 -6.93079 -22.1046 0 -0 92.2662 PRESSURE: 2721700 -11580.1 -159.133 -16.2916 -159.133 -11296.1 -259.966 -22.0105 -251.193 -13068.3 GPRESSURE: 2721700 714.204 -185.679 -104.644 48.0988 743.362 -182.535 -59.6526 -261.853 -767.739 PRESSAVG: 2721700 620.1 -129.01 -12.5463 -129.01 657.267 -116.405 -17.1779 -102.381 -1369.28 GPRESSAVG: 2721700 614.821 -137.375 -28.3515 -118.68 653.173 -114.205 -19.2076 -106.843 -1364.31 ENERGY: 2721700 6471.3045 12316.6445 5003.6091 229.8553 -113540.6237 1352.4681 1.1652 0.0000 35358.3717 -52807.2053 309.7881 -88165.5771 -52623.9292 310.4983 -11981.4945 229.9425 455109.2657 -30.6362 -32.1047 SMD 2721800 -17.8821 -7.0821 -21.8123 0 0 -9.61408 PRESSURE: 2721800 -11493.8 -98.2174 -117.248 -98.2174 -11580 -131.947 -130.571 -124.833 -13738 GPRESSURE: 2721800 764.71 -266.649 -148.077 -129.619 662.199 -36.4353 -154.705 -149.058 -1298.55 PRESSAVG: 2721800 625.537 44.3306 -129.543 44.3306 630.85 -55.863 -140.536 -50.1436 -1238.23 GPRESSAVG: 2721800 628.751 37.8541 -125.735 23.4039 635.433 -47.1673 -142.711 -54.6009 -1235.17 ENERGY: 2721800 6482.3710 12167.4330 5051.1214 230.3133 -113351.2341 1282.6264 1.2448 0.0000 35384.9430 -52751.1813 310.0209 -88136.1243 -52561.6157 309.9999 -12270.6303 42.7860 455182.1666 6.0514 9.6713 SMD 2721900 -17.961 -6.94254 -22.1466 0 -0 106.149 PRESSURE: 2721900 -11449.8 2.35886 -187.104 2.35886 -11685.4 -250.901 -194.987 -253.295 -14103.7 GPRESSURE: 2721900 638.468 -90.1443 -71.2862 27.4768 223.778 -237.527 146.523 -222.16 -1653.48 PRESSAVG: 2721900 643.296 57.6147 8.25571 57.6147 608.378 -10.2412 -1.89354 -8.75556 -1272.61 GPRESSAVG: 2721900 638.598 71.1203 9.99023 63.7384 616.531 -2.11581 -8.36102 -11.0474 -1268.16 ENERGY: 2721900 6417.4344 12257.2571 5019.8065 252.8752 -112997.1286 950.4606 0.3346 0.0000 35375.6922 -52723.2680 309.9398 -88098.9602 -52538.9610 309.5541 -12412.9351 -263.7463 455354.3925 -6.9782 -4.3442 SMD 2722000 -18.1178 -6.42639 -22.1293 0 -0 99.7917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2722000 -11425 49.1288 -148.067 49.1288 -11717.8 429.45 -145.276 432.631 -13928.6 GPRESSURE: 2722000 751.308 -158.791 72.1332 -15.9341 583.409 411.301 44.8801 250.311 -1374.41 PRESSAVG: 2722000 583.477 103.522 41.594 103.522 767.793 117.832 37.8619 118.321 -1308.94 GPRESSAVG: 2722000 584.011 100.557 43.6772 107.162 759.473 110.109 43.6291 121.332 -1310.82 TIMING: 2722000 CPU: 33548, 0.0229098/step Wall: 33548, 0.0229098/step, 28.8727 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2722000 6488.1730 12336.7822 4961.4393 241.6328 -113299.3519 1264.0599 0.5380 0.0000 35332.9867 -52673.7400 309.5657 -88006.7267 -52488.5006 310.4483 -12357.1266 -13.2295 455242.7869 14.1087 10.8888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2722000 WRITING COORDINATES TO DCD FILE AT STEP 2722000 WRITING COORDINATES TO RESTART FILE AT STEP 2722000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2722000 FINISHED WRITING RESTART VELOCITIES SMD 2722100 -18.4273 -6.56328 -22.0687 0 -0 78.3939 PRESSURE: 2722100 -11520.7 75.0287 -23.2173 75.0287 -11257.6 -9.69779 -22.2073 -6.19874 -13645.7 GPRESSURE: 2722100 667.247 -110.495 279.29 -118.924 855.454 -85.007 250.906 59.7657 -1252.76 PRESSAVG: 2722100 615.865 62.6933 0.425767 62.6933 784.708 112.724 3.40497 116.961 -1359.68 GPRESSAVG: 2722100 618.029 57.7696 -8.55839 55.7422 781.801 105.277 3.7951 123.528 -1361.49 ENERGY: 2722100 6510.8286 12323.3422 4946.3659 222.5558 -113236.5502 1243.4674 0.9767 0.0000 35323.5357 -52665.4779 309.4829 -87989.0136 -52483.1308 310.7857 -12141.3141 89.9814 455065.1936 13.6305 12.7801 SMD 2722200 -18.3795 -6.54405 -22.1067 0 -0 91.2623 PRESSURE: 2722200 -11330.1 210.245 -77.3954 210.245 -11196.2 146.927 -80.797 147.529 -13097.6 GPRESSURE: 2722200 785.559 125.372 189.688 65.0709 780.697 35.8509 119.365 -120.46 -895.769 PRESSAVG: 2722200 656.287 57.8893 97.9013 57.8893 651.831 147.05 106.878 142.27 -1310.83 GPRESSAVG: 2722200 651.85 69.5924 107.481 56.043 647.366 153.932 111.704 136.093 -1316.82 ENERGY: 2722200 6389.3453 12371.8693 5006.7491 252.7182 -112992.0608 1139.9203 0.9549 0.0000 35176.9563 -52653.5475 308.1986 -87830.5038 -52472.4885 310.4823 -11874.6091 223.4957 454907.8425 -0.9026 -5.8677 SMD 2722300 -18.1837 -6.87137 -22.0972 0 -0 87.6063 PRESSURE: 2722300 -11924.1 233.56 244.746 233.56 -11756.4 100.137 244.977 94.3424 -13521.7 GPRESSURE: 2722300 71.8887 20.0668 377.743 113.894 539.042 70.5949 239.589 47.5362 -1166.36 PRESSAVG: 2722300 640.107 79.9428 140.187 79.9428 686.38 93.2129 139.229 92.2758 -1377.51 GPRESSAVG: 2722300 638.018 77.0964 141.738 91.6512 688.475 84.8578 131.859 90.8173 -1376.67 ENERGY: 2722300 6441.0224 12276.7927 5040.3902 242.1629 -113093.3139 1162.2701 0.8425 0.0000 35277.6531 -52652.1798 309.0809 -87929.8329 -52468.9323 310.3651 -12400.7059 -185.1438 455201.5355 -17.0081 -16.7254 SMD 2722400 -18.048 -6.88596 -21.8684 0 -0 7.78729 PRESSURE: 2722400 -11299.4 657.037 212.139 657.037 -11780.1 -196.362 214.433 -195.851 -13267.7 GPRESSURE: 2722400 628.74 318.038 172.913 324.329 550.245 13.9938 281.317 1.45685 -1173.86 PRESSAVG: 2722400 776.022 -4.15317 194.708 -4.15317 567.878 42.1733 194.931 39.2203 -1366.28 GPRESSAVG: 2722400 774.775 -15.2399 191.939 -1.91295 572.93 39.3545 190.56 46.9032 -1360.98 ENERGY: 2722400 6333.6265 12263.9759 4950.3394 244.4683 -112933.1243 1018.4539 0.3768 0.0000 35510.7442 -52611.1393 311.1231 -88121.8835 -52416.1062 310.4965 -12115.7472 1.7085 455185.5935 -7.4599 -4.4263 SMD 2722500 -18.1269 -6.80307 -22.2589 0 -0 143.095 PRESSURE: 2722500 -11853.4 169.995 -111.606 169.995 -11997.7 322.155 -109.141 326.258 -13327.8 GPRESSURE: 2722500 518.127 -228.185 -58.9146 106.017 151.26 7.9167 -137.102 224.887 -1344.29 PRESSAVG: 2722500 612.678 116.754 95.7425 116.754 676.174 132.011 97.4797 132.578 -1230.18 GPRESSAVG: 2722500 613.097 119.753 92.3663 110.641 677.442 142.438 114.044 134.144 -1224.97 ENERGY: 2722500 6517.4314 12187.4521 4975.8592 244.4301 -112889.4742 985.7516 0.3935 0.0000 35444.0788 -52534.0776 310.5390 -87978.1564 -52342.2883 310.7611 -12392.9752 -224.9684 454807.3511 19.5582 21.8557 SMD 2722600 -18.4508 -6.97477 -21.7268 0 0 -42.1066 PRESSURE: 2722600 -12216.4 193.736 100.286 193.736 -12006 198.157 104.201 206.404 -13623.2 GPRESSURE: 2722600 -19.9437 227.697 73.121 218.961 163.753 203.972 153.307 137.731 -1589.36 PRESSAVG: 2722600 587.585 110.735 68.5891 110.735 675.652 86.7669 71.4906 94.3602 -1242.62 GPRESSAVG: 2722600 589.879 125.726 78.6475 110.497 674.303 83.035 58.9514 78.3282 -1245.07 ENERGY: 2722600 6493.0537 12323.3622 4992.0173 250.8020 -112772.2447 948.1781 0.2892 0.0000 35266.2644 -52498.2780 308.9811 -87764.5423 -52317.4423 309.9609 -12615.1954 -481.8512 455560.4108 6.8715 6.3719 SMD 2722700 -18.7563 -7.2011 -21.9575 0 -0 37.6771 PRESSURE: 2722700 -11821 32.3853 162.78 32.3853 -11257.3 98.0238 159.628 105.423 -13145.2 GPRESSURE: 2722700 565.851 160.589 140.654 -44.5579 1052.05 -83.1602 69.8465 86.4862 -1117.2 PRESSAVG: 2722700 455.15 46.5712 19.2754 46.5712 760.121 -6.56578 30.0989 -1.74917 -1107.75 GPRESSAVG: 2722700 449.817 36.8631 5.46051 57.9057 769.148 -0.0291827 28.8115 2.27399 -1106.9 ENERGY: 2722700 6422.5465 12272.7261 5009.8550 249.3689 -112949.6829 1048.3038 0.7168 0.0000 35486.1414 -52460.0244 310.9075 -87946.1658 -52279.7385 311.1218 -12074.4628 166.8993 455458.0095 35.8398 37.3549 SMD 2722800 -18.8425 -7.23119 -21.8052 0 0 -15.5497 PRESSURE: 2722800 -12381.4 -36.2492 -156.899 -36.2492 -12077.3 553.805 -145.683 555.211 -12782.1 GPRESSURE: 2722800 -38.8383 -101.853 -171.448 -80.5381 388.259 363.388 0.681325 51.4678 -872.147 PRESSAVG: 2722800 464.69 36.8062 13.7114 36.8062 620.563 125.044 10.9095 130.559 -1059.35 GPRESSAVG: 2722800 475.447 39.251 17.9672 21.5965 606.169 110.843 17.6834 125.599 -1066.22 ENERGY: 2722800 6388.2912 12363.0644 5002.8737 257.4157 -113247.5733 1281.3471 1.0098 0.0000 35482.2760 -52471.2953 310.8736 -87953.5714 -52281.5043 311.4652 -12413.6116 -174.2419 456239.0312 8.6333 5.1310 SMD 2722900 -18.8204 -6.89542 -21.6934 0 0 -54.7668 PRESSURE: 2722900 -11439.6 -346.216 164.984 -346.216 -11945.7 212.911 203.568 211.436 -13145.5 GPRESSURE: 2722900 840.276 -132.698 0.374999 -168.172 392.619 153.448 273.079 -74.9406 -1152.32 PRESSAVG: 2722900 569.62 30.0323 72.7233 30.0323 553.972 144.046 82.7271 147.745 -1147.09 GPRESSAVG: 2722900 565.407 22.2179 74.0351 38.6143 559.388 149.113 81.2147 160.563 -1150.29 ENERGY: 2722900 6460.6475 12068.8514 5058.1314 251.2348 -113256.7602 1475.1162 1.7597 0.0000 35436.4529 -52504.5662 310.4722 -87941.0191 -52315.4820 310.9429 -12176.9081 26.8587 456114.1009 -7.8328 -8.4997 SMD 2723000 -18.5736 -6.69469 -21.7996 0 0 -18.1977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2723000 -11789.5 -0.597479 51.5922 -0.597479 -11627.8 447.097 47.0267 463.873 -12966.2 GPRESSURE: 2723000 802.372 53.0649 15.4936 210.78 585.205 55.1626 -177.568 178.123 -820.808 PRESSAVG: 2723000 644.414 26.6556 8.37842 26.6556 429.109 189.411 23.9814 199.044 -1087.5 GPRESSAVG: 2723000 639.031 31.8618 2.71787 28.6661 421.92 185.32 29.1048 197.182 -1077.12 TIMING: 2723000 CPU: 33570.9, 0.0228317/step Wall: 33570.9, 0.0228317/step, 28.768 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2723000 6481.8550 12132.2094 5032.4588 242.9873 -113244.7191 1301.7235 2.1747 0.0000 35503.2903 -52548.0201 311.0577 -88051.3103 -52363.5112 310.6737 -12127.8322 188.9228 455132.1849 -4.6589 -5.3899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2723000 WRITING COORDINATES TO DCD FILE AT STEP 2723000 WRITING COORDINATES TO RESTART FILE AT STEP 2723000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2723000 FINISHED WRITING RESTART VELOCITIES SMD 2723100 -18.2292 -6.94447 -21.7964 0 0 -19.6515 PRESSURE: 2723100 -11655.8 -209.726 -56.4614 -209.726 -11860.5 424.755 -64.4047 432.631 -12672.6 GPRESSURE: 2723100 882.623 -76.7563 -178.971 -126.89 630.287 144.312 175.029 192.755 -553.97 PRESSAVG: 2723100 701.917 6.74934 -2.67027 6.74934 370.06 185.395 -9.53598 195.184 -1093.8 GPRESSAVG: 2723100 702.931 8.92179 -0.860377 8.98677 378.506 191.236 -10.9434 187.34 -1104.77 ENERGY: 2723100 6402.6689 12440.3522 5045.6050 244.1909 -113402.5603 1298.9533 1.5714 0.0000 35507.7949 -52461.4237 311.0972 -87969.2186 -52274.9360 310.9914 -12062.9694 319.6468 454842.4540 -7.2745 -7.7760 SMD 2723200 -18.6636 -6.70636 -21.7035 0 0 -52.2872 PRESSURE: 2723200 -11487 25.6807 -476.979 25.6807 -11826 438.949 -462.359 439.298 -13499 GPRESSURE: 2723200 737.807 50.3109 -404.28 -70.7007 445.668 323.652 -320.78 444.25 -1380.6 PRESSAVG: 2723200 645.694 80.0872 -68.7026 80.0872 508.934 181.573 -58.5727 182.309 -1087.93 GPRESSAVG: 2723200 654.026 77.0151 -59.2042 61.4736 510.533 185.02 -52.1684 190.949 -1085.48 ENERGY: 2723200 6500.4271 12245.2600 5053.1749 250.8191 -113233.2983 1257.3564 2.3629 0.0000 35420.4702 -52503.4278 310.3321 -87923.8980 -52315.8496 311.1608 -12270.6499 -65.7074 454919.5333 22.2315 26.3600 LDB: ============= START OF LOAD BALANCING ============== 33583.1 LDB: ============== END OF LOAD BALANCING =============== 33583.1 SMD 2723300 -18.1964 -6.63688 -21.8442 0 0 -3.75248 PRESSURE: 2723300 -11285.2 -223.436 77.9845 -223.436 -11420.1 238.296 65.11 246.482 -13007.6 GPRESSURE: 2723300 767.812 -48.1515 68.0277 64.0169 577.533 269.512 91.9512 57.4932 -1202.88 PRESSAVG: 2723300 592.473 50.2125 -185.591 50.2125 514.563 165.995 -171.501 166.758 -1146.31 GPRESSAVG: 2723300 588.029 53.0547 -176.116 66.6452 515.736 160.062 -179.474 171.441 -1145.96 ENERGY: 2723300 6407.7969 12481.7024 5042.4462 249.8296 -113266.3300 1178.6454 2.1347 0.0000 35453.0877 -52450.6870 310.6179 -87903.7747 -52266.4464 311.2627 -11904.3185 47.4888 455544.9353 -13.0927 -14.0643 LDB: ============= START OF LOAD BALANCING ============== 33585.4 LDB: TIME 33585.4 LOAD: AVG 1.51489 MAX 1.56068 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23282 LDB: TIME 33585.4 LOAD: AVG 1.51489 MAX 1.56068 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23282 LDB: ============== END OF LOAD BALANCING =============== 33585.4 SMD 2723400 -17.8159 -6.21072 -21.8338 0 0 -7.69511 PRESSURE: 2723400 -12276.9 -27.278 -358.124 -27.278 -11278.9 -3.3179 -374.548 10.8779 -13210 GPRESSURE: 2723400 10.5325 -48.7979 -110.108 -84.397 619.874 -117.983 -286.912 -49.1682 -1316.24 PRESSAVG: 2723400 460.06 119.116 6.91812 119.116 518.683 168.039 -8.706 179.672 -1064.38 GPRESSAVG: 2723400 459.071 124.517 0.0858864 114.415 512.2 171.504 -10.9184 172.991 -1052.23 ENERGY: 2723400 6511.5550 12292.3564 4969.6904 240.6205 -113271.6139 1396.3534 2.2735 0.0000 35390.8262 -52467.9387 310.0724 -87858.7649 -52289.9650 311.2711 -12255.2707 -228.6114 456782.1870 -28.5465 -26.9854 SMD 2723500 -17.7181 -6.32614 -22.5318 0 -0 234.412 PRESSURE: 2723500 -11371 27.614 -149.274 27.614 -12055.3 412.351 -170.849 415.303 -13446.2 GPRESSURE: 2723500 796.996 -221.735 -28.6205 -120.357 573.288 100.336 -114.928 245.143 -1252.93 PRESSAVG: 2723500 536.592 39.8293 -94.3178 39.8293 609.851 86.8399 -112.785 92.453 -1091.48 GPRESSAVG: 2723500 530.099 37.2863 -107.521 43.4345 617.356 78.5075 -107.015 93.6064 -1095.43 ENERGY: 2723500 6527.5110 12215.3640 5009.9490 239.3914 -113425.5434 1405.8174 1.7628 0.0000 35577.7768 -52447.9709 311.7104 -88025.7477 -52265.2564 310.3564 -12290.8210 39.1174 456643.9454 18.3196 17.3399 SMD 2723600 -18.1659 -6.56277 -21.9965 0 -0 48.0989 PRESSURE: 2723600 -11828.8 547.715 -355.21 547.715 -11732.9 131.161 -368.619 138.608 -13750 GPRESSURE: 2723600 465.238 218.963 -107.508 206.628 672.469 0.183417 -259.247 173.23 -1394.47 PRESSAVG: 2723600 515.524 34.7936 -56.8834 34.7936 665.04 51.3967 -78.4728 55.1322 -1152.9 GPRESSAVG: 2723600 519.179 24.2648 -49.5545 30.8234 653.134 52.5128 -83.772 53.1465 -1151.48 ENERGY: 2723600 6525.7930 12312.2283 5017.9738 252.3031 -113114.9601 1214.6814 1.7870 0.0000 35296.8146 -52493.3789 309.2487 -87790.1935 -52302.6114 311.3002 -12437.2256 -85.5876 456831.4783 9.2202 6.9461 SMD 2723700 -18.4435 -7.13567 -21.7457 0 0 -39.3624 PRESSURE: 2723700 -11744.3 443.54 75.354 443.54 -11809.3 72.4936 70.6459 78.9742 -13388.2 GPRESSURE: 2723700 310.112 223.165 74.8793 291.35 503.687 217.248 5.74251 -32.0209 -1437.73 PRESSAVG: 2723700 599.835 163.959 -118.724 163.959 534.263 12.0294 -126.005 19.0004 -1131.72 GPRESSAVG: 2723700 597.673 155.061 -114.764 164.634 529.269 14.504 -119.777 30.2283 -1137.07 ENERGY: 2723700 6467.0157 12360.8756 5016.4850 250.3902 -112792.7477 1011.4878 0.7514 0.0000 35197.2041 -52488.5378 308.3760 -87685.7419 -52301.3150 310.1875 -12313.9181 -207.9774 457702.4433 0.7930 -3.3775 SMD 2723800 -18.4675 -6.68906 -22.0916 0 -0 80.4576 PRESSURE: 2723800 -12068.4 56.6491 -8.62457 56.6491 -11785.4 -7.78997 -15.9206 -8.41667 -12977.9 GPRESSURE: 2723800 263.388 75.3555 26.8099 -112.008 506.8 -46.9727 -76.6091 38.8955 -1196.08 PRESSAVG: 2723800 500.285 78.1354 -101.438 78.1354 430.736 120.515 -108.632 123.082 -1023.55 GPRESSAVG: 2723800 505.61 103.448 -96.3803 66.3092 438.791 126.931 -113.529 109.338 -1033.19 ENERGY: 2723800 6576.9347 12311.8397 5007.3458 249.5163 -112989.2755 1030.0359 0.9436 0.0000 35235.6371 -52577.0226 308.7127 -87812.6596 -52394.4806 310.5777 -12277.1933 -141.9626 456623.4027 -30.8430 -29.5966 SMD 2723900 -18.5551 -6.98993 -21.8334 0 0 -9.59991 PRESSURE: 2723900 -11611.8 -8.4443 171.224 -8.44429 -11792.6 -175.216 166.554 -185.204 -13074.6 GPRESSURE: 2723900 593.662 52.6248 142.669 -152.718 521.022 -292.761 244.199 -46.6649 -921.259 PRESSAVG: 2723900 614.159 63.7956 52.3077 63.7956 460.332 -3.1138 50.9118 -10.7191 -1055.31 GPRESSAVG: 2723900 606.83 62.8033 35.2994 68.6639 462.541 -8.96883 56.2997 -2.66736 -1041.23 ENERGY: 2723900 6450.4496 12196.8698 4984.8975 244.3815 -113228.1223 1177.1372 1.6904 0.0000 35549.7802 -52622.9160 311.4651 -88172.6963 -52433.3709 310.5157 -12159.6843 64.4750 456836.0806 6.3922 9.3800 SMD 2724000 -18.4737 -7.02794 -21.941 0 -0 27.4418 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2724000 -10858.5 31.3495 87.9816 31.3495 -11122.9 308.013 87.0489 303.921 -12586 GPRESSURE: 2724000 1084.61 105.994 96.9337 120.902 1022.2 101.935 193.416 68.1862 -641.485 PRESSAVG: 2724000 528.535 26.3059 66.3224 26.3059 517.361 73.803 64.2993 65.9745 -1087.77 GPRESSAVG: 2724000 531.001 19.2131 69.8688 32.6201 519.526 77.8984 61.8563 56.9268 -1085.76 TIMING: 2724000 CPU: 33593.9, 0.0230329/step Wall: 33593.9, 0.0230329/step, 29.015 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2724000 6445.3007 12185.4368 4985.7279 241.0746 -113159.5113 1438.0272 0.9542 0.0000 35202.2258 -52660.7642 308.4200 -87862.9901 -52480.0547 310.5334 -11522.4508 488.4427 456526.1180 -13.9583 -11.7433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2724000 WRITING COORDINATES TO DCD FILE AT STEP 2724000 WRITING COORDINATES TO RESTART FILE AT STEP 2724000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2724000 FINISHED WRITING RESTART VELOCITIES SMD 2724100 -18.1881 -6.78956 -22.0361 0 -0 60.1195 PRESSURE: 2724100 -11580.2 -273.244 -225.722 -273.244 -11223.7 -273.199 -226.69 -270.9 -13170.4 GPRESSURE: 2724100 424.643 -134.938 -160.907 -242.518 591.193 -137.49 -40.0454 -87.1637 -1063.59 PRESSAVG: 2724100 676.525 -65.544 -12.3295 -65.544 449.702 157.241 -9.54453 153.846 -1035.89 GPRESSAVG: 2724100 672.701 -69.3563 -1.69055 -54.9687 454.932 156.045 -12.001 155.853 -1044.75 ENERGY: 2724100 6335.3154 12302.9645 5069.3297 244.2549 -113064.4072 1213.6587 1.2715 0.0000 35248.3154 -52649.2972 308.8238 -87897.6126 -52457.5627 310.2928 -11991.4553 -15.9193 457515.4857 30.1117 27.6280 SMD 2724200 -17.8817 -6.48434 -21.6709 0 0 -67.0872 PRESSURE: 2724200 -11461.9 242.277 -95.2089 242.277 -11707.9 49.6612 -93.5273 53.2944 -13504.1 GPRESSURE: 2724200 502.907 223.923 107.8 391.992 787.366 82.3405 -5.97451 82.2842 -1000.38 PRESSAVG: 2724200 508.52 65.8026 1.52541 65.8026 438.213 10.4673 2.88224 12.2241 -1002.34 GPRESSAVG: 2724200 517.483 64.4283 6.3738 58.8366 433.53 15.0219 -2.58688 10.5371 -995.722 ENERGY: 2724200 6520.5250 12266.3474 4974.9577 241.8785 -113157.2656 1408.1559 1.3389 0.0000 35172.4304 -52571.6318 308.1590 -87744.0622 -52385.7361 309.3775 -12224.6114 96.6324 456895.1338 -18.5361 -14.9033 SMD 2724300 -17.8805 -6.56835 -21.7229 0 0 -49.3701 PRESSURE: 2724300 -11726.7 -101.905 254.439 -101.905 -12593.9 52.6931 249.705 57.1772 -13620 GPRESSURE: 2724300 544.429 84.953 120.904 143.321 258.414 155.775 80.4757 226.589 -1388.8 PRESSAVG: 2724300 619.986 64.4126 15.4599 64.4126 523.993 16.6339 13.521 18.2885 -1135.42 GPRESSAVG: 2724300 617.093 77.5972 7.01867 68.136 522.96 12.8409 19.5013 26.74 -1142.64 ENERGY: 2724300 6516.6325 12162.5959 5010.9842 241.8745 -112827.0997 1025.0558 1.2879 0.0000 35243.0870 -52625.5818 308.7780 -87868.6688 -52442.1118 309.8630 -12646.8939 -195.3204 457971.0634 2.8517 -0.8619 SMD 2724400 -18.152 -6.41905 -21.6942 0 0 -59.6732 PRESSURE: 2724400 -11563.7 190.483 -216.196 190.483 -11956.4 299.901 -224.473 308.154 -13115.3 GPRESSURE: 2724400 665.038 188.856 19.4721 111.503 705.736 462.307 -92.2251 281.212 -919.725 PRESSAVG: 2724400 610.473 -11.8319 -8.42864 -11.8319 499.332 55.9296 -16.9004 64.2382 -1103.12 GPRESSAVG: 2724400 603.855 -6.65726 -4.33514 -24.9934 494.617 54.7296 -18.9737 65.2656 -1105.84 ENERGY: 2724400 6430.6997 12334.1763 4987.8342 272.2248 -113218.6659 1202.9931 1.8953 0.0000 35385.2630 -52603.5795 310.0237 -87988.8425 -52415.6908 310.6250 -12211.8443 150.3498 457546.7319 2.2301 -2.4574 SMD 2724500 -18.3318 -6.1646 -22.1882 0 -0 111.572 PRESSURE: 2724500 -11752.3 337.043 36.3743 337.043 -11808.7 133.35 48.5092 134.841 -13652.3 GPRESSURE: 2724500 269.047 124.343 146.54 228.285 156.243 107.688 19.0065 -28.6618 -1428.78 PRESSAVG: 2724500 509.027 61.2421 47.3118 61.2421 597.306 65.6649 40.4719 69.702 -1012.55 GPRESSAVG: 2724500 513.157 36.8987 45.1928 60.7076 596.817 60.2075 35.4937 65.2366 -1010.2 ENERGY: 2724500 6557.9676 12210.6429 5002.3554 270.0991 -113197.0176 1199.0258 1.9924 0.0000 35261.4427 -52693.4917 308.9388 -87954.9344 -52512.6084 310.4978 -12404.4383 -334.4955 458345.8800 31.2600 33.2579 SMD 2724600 -18.3208 -6.16761 -22.4173 0 -0 190.837 PRESSURE: 2724600 -11758.9 -38.9219 -187.449 -38.9219 -11319.9 17.9083 -178.383 24.1893 -12731.1 GPRESSURE: 2724600 538.541 37.0228 -17.3678 112.968 607.543 -40.8683 218.719 -104.205 -814.443 PRESSAVG: 2724600 520.631 84.6001 -95.1212 84.6001 638.831 -41.1394 -87.8305 -35.2275 -1192.48 GPRESSAVG: 2724600 524.315 92.8626 -95.1103 90.3697 638.5 -39.2049 -85.016 -24.3951 -1184.44 ENERGY: 2724600 6532.7060 12200.8498 5032.8297 273.8895 -113368.2581 1391.0406 0.8005 0.0000 35187.0324 -52749.1094 308.2869 -87936.1418 -52560.9247 310.3805 -11936.6152 110.5468 457420.7102 -11.0078 -7.2085 SMD 2724700 -18.1752 -6.36244 -22.042 0 -0 60.0933 PRESSURE: 2724700 -11419.9 -27.915 -105.481 -27.915 -11451.1 76.5538 -116.096 76.2339 -12705.5 GPRESSURE: 2724700 627.715 107.773 14.7543 -57.8358 681.198 -98.7203 53.0867 -198.191 -863.794 PRESSAVG: 2724700 514.998 10.0199 -9.81498 10.0199 508.887 -1.51339 -15.4606 6.46612 -1010.35 GPRESSAVG: 2724700 512.313 8.03843 -13.3834 18.6538 507.478 5.01011 -0.64828 -6.18917 -1013.75 ENERGY: 2724700 6474.4322 12246.3238 4945.2079 244.9915 -113303.2404 1290.7546 1.3363 0.0000 35261.1987 -52838.9955 308.9367 -88100.1942 -52654.7570 309.7721 -11858.8582 148.3730 457629.7165 4.5102 2.0142 SMD 2724800 -18.2304 -6.79972 -22.2975 0 -0 148.522 PRESSURE: 2724800 -11518.8 174.592 205.672 174.592 -11510 110.677 199.337 115.846 -12966.8 GPRESSURE: 2724800 495.114 30.7388 236.628 144.159 558.64 48.3641 395.682 -30.7633 -1137.04 PRESSAVG: 2724800 672.549 99.1704 9.46464 99.1704 523.897 62.3825 2.34418 65.2031 -1257.29 GPRESSAVG: 2724800 667.691 100.942 6.58718 95.7047 530.669 59.752 -2.97169 72.5585 -1258.05 ENERGY: 2724800 6411.5883 12339.5558 4972.3988 248.0131 -113247.1485 1185.8345 1.6383 0.0000 35283.2473 -52804.8723 309.1299 -88088.1196 -52617.3016 309.8747 -11998.5350 -27.7633 457685.0746 -20.2828 -19.8974 SMD 2724900 -18.416 -6.84703 -22.0883 0 -0 75.4903 PRESSURE: 2724900 -11648.9 287.412 59.0874 287.412 -11408.4 244.838 41.499 239.206 -12973.4 GPRESSURE: 2724900 450.53 -6.70509 209.875 97.6709 748.803 -9.39572 25.4438 75.4498 -1021.47 PRESSAVG: 2724900 525.205 26.6526 -56.0824 26.6526 561.195 54.8905 -68.1052 55.1892 -1095.46 GPRESSAVG: 2724900 526.338 30.161 -60.7248 24.8321 559.646 50.8119 -71.0769 56.4726 -1098.76 ENERGY: 2724900 6456.1292 12202.4004 4978.1347 274.1605 -113485.3554 1388.0559 2.3284 0.0000 35309.4995 -52874.6468 309.3599 -88184.1463 -52682.6546 310.0653 -12010.2518 59.2873 456564.5767 -3.0211 -4.2598 SMD 2725000 -18.4563 -6.6291 -22.2807 0 -0 141.982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2725000 -11634.4 400.218 -45.0311 400.218 -11614.9 206.484 -57.7693 202.129 -13305.9 GPRESSURE: 2725000 571.098 197.78 173.164 227.625 762.721 123.131 170.724 290.468 -998.631 PRESSAVG: 2725000 567.489 64.8737 74.4438 64.8737 641.669 30.1557 72.5063 19.704 -1205.36 GPRESSAVG: 2725000 575.888 59.8954 86.1597 63.4455 645.616 43.713 68.8401 19.5413 -1207.72 TIMING: 2725000 CPU: 33617, 0.0231076/step Wall: 33617, 0.0231076/step, 29.1028 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2725000 6340.9096 12236.0197 5014.8953 263.8611 -113496.0179 1480.8600 1.4688 0.0000 35279.2132 -52878.7901 309.0945 -88158.0033 -52690.9061 309.7973 -12185.0906 111.7295 456717.0927 1.2663 4.5938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2725000 WRITING COORDINATES TO DCD FILE AT STEP 2725000 WRITING COORDINATES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART VELOCITIES SMD 2725100 -18.3752 -6.59455 -21.8188 0 0 -18.8324 PRESSURE: 2725100 -11513.8 3.37278 -136.319 3.37278 -11766.1 244.564 -147.39 242.897 -13203.7 GPRESSURE: 2725100 517.855 -220.147 -142.355 -175.328 440.958 1.85678 -59.9052 118.308 -1232.63 PRESSAVG: 2725100 621.346 48.1868 -17.444 48.1868 576.742 179.681 -15.8795 173.959 -1216.81 GPRESSAVG: 2725100 618.39 53.0642 -9.17944 54.7661 566.186 174.121 -18.85 170.51 -1199.97 ENERGY: 2725100 6471.0593 12308.4569 4980.6416 243.8464 -113121.1024 1224.1208 2.3449 0.0000 35064.7309 -52825.9016 307.2154 -87890.6325 -52646.1905 309.7416 -12161.1736 -91.2740 457240.5801 -6.2392 -5.1297 SMD 2725200 -18.311 -6.78248 -21.7891 0 0 -29.5068 PRESSURE: 2725200 -11683.1 64.813 176.263 64.813 -11380.5 209.978 167.298 212.254 -13704.8 GPRESSURE: 2725200 454.625 -17.5929 132.841 -138.326 633.217 109.276 163.648 83.0675 -1579.38 PRESSAVG: 2725200 702.48 -24.8148 59.2629 -24.8148 662.295 115.542 50.3821 115.227 -1374.84 GPRESSAVG: 2725200 698.449 -22.691 47.352 -24.3358 663.216 109.625 49.1091 123.283 -1381.85 ENERGY: 2725200 6427.0475 12205.8032 5010.3406 244.3899 -113402.6540 1362.8996 1.8784 0.0000 35345.3171 -52804.9777 309.6737 -88150.2948 -52613.4488 310.6217 -12256.1526 -163.8458 456128.0094 -3.3544 -6.7291 SMD 2725300 -18.2472 -6.64301 -21.948 0 -0 25.3466 PRESSURE: 2725300 -12142.3 393.815 -11.3549 393.815 -11747 330.096 -10.3536 327.866 -13859.2 GPRESSURE: 2725300 225.322 92.8339 104.638 308.867 541.111 151.233 19.3398 106.085 -1494.9 PRESSAVG: 2725300 683.895 119.06 147.642 119.06 695.09 109.748 144.131 108.616 -1345.4 GPRESSAVG: 2725300 692.385 115.296 153.596 110.009 701.998 112.822 144.277 93.3466 -1348.43 ENERGY: 2725300 6413.0997 12282.7043 4979.7099 249.9051 -113087.1379 942.5918 0.8939 0.0000 35449.8757 -52768.3576 310.5898 -88218.2333 -52581.1010 310.0201 -12582.8319 -242.8232 456875.8253 11.1943 15.3187 SMD 2725400 -18.4659 -6.48822 -21.9798 0 -0 36.0581 PRESSURE: 2725400 -11678.1 -59.8167 -23.6525 -59.8167 -11657.3 114.949 -17.5645 118.022 -13030.4 GPRESSURE: 2725400 589.385 32.0589 9.35315 26.299 485.413 -139.585 111.607 -214.106 -919.893 PRESSAVG: 2725400 608.021 129.261 136.619 129.261 666.537 69.9539 137.426 71.3444 -1266.34 GPRESSAVG: 2725400 602.758 133.253 130.967 135.24 661.064 64.4195 146.099 65.497 -1265.76 ENERGY: 2725400 6443.5310 12329.9007 5025.7410 244.8359 -113087.1111 1067.9654 1.6315 0.0000 35208.3376 -52765.1683 308.4736 -87973.5058 -52581.1728 309.6320 -12121.9497 51.6351 455844.0759 2.7400 -0.6454 SMD 2725500 -18.3488 -6.10637 -21.8373 0 0 -13.7767 PRESSURE: 2725500 -11436.7 299.182 22.5774 299.182 -11519.5 119.583 47.6043 104.479 -12928 GPRESSURE: 2725500 570.037 171.594 -25.9006 153.516 436.259 -12.1879 -39.1947 -36.5366 -746.405 PRESSAVG: 2725500 617.485 65.9559 122.303 65.9559 672.435 77.2382 127.471 73.9805 -1230.14 GPRESSAVG: 2725500 608.81 64.1511 126.854 56.4544 660.529 79.9165 125.128 92.311 -1227.98 ENERGY: 2725500 6313.8159 12336.2846 5010.3239 249.5934 -113104.1275 1121.4343 0.9266 0.0000 35404.1696 -52667.5793 310.1893 -88071.7489 -52483.2419 309.7108 -11961.3738 86.6303 455209.8250 19.9272 13.7859 SMD 2725600 -18.1499 -5.89925 -21.8365 0 0 -14.4136 PRESSURE: 2725600 -11695 -91.6978 296.196 -91.6978 -11697.8 344.264 300.21 335.708 -13696.9 GPRESSURE: 2725600 351.955 -118.805 81.1814 -168.881 171.861 185.649 260.639 -13.1865 -1427.62 PRESSAVG: 2725600 572.892 133.357 102.327 133.357 601.125 101.057 120.135 89.7799 -1172.54 GPRESSAVG: 2725600 582.01 124.458 94.1365 129.988 610.462 95.1821 118.31 99.8272 -1178.39 ENERGY: 2725600 6419.3656 12257.4729 5064.9059 257.2225 -113219.2993 1025.1971 1.1137 0.0000 35507.3613 -52686.6604 311.0934 -88194.0216 -52499.3107 310.6037 -12363.2481 -301.2691 455422.5025 0.4923 4.6933 SMD 2725700 -18.0419 -6.24962 -21.9706 0 -0 31.807 PRESSURE: 2725700 -11444.7 537.38 -192.124 537.38 -11502.1 528.776 -191.824 521.683 -13372.9 GPRESSURE: 2725700 438.911 546.682 -273.314 444.375 591.077 369.361 -104.542 376.168 -1003.42 PRESSAVG: 2725700 649.549 144.853 26.7896 144.853 604.971 175.788 28.3705 170.186 -1240.83 GPRESSAVG: 2725700 648.88 148.266 38.3158 154.202 620.909 180.002 21.9713 158.198 -1235.11 ENERGY: 2725700 6407.3345 12331.1644 5001.4374 250.4441 -113056.5689 1058.1628 0.5816 0.0000 35299.6144 -52707.8295 309.2733 -88007.4439 -52519.4156 311.1187 -12106.5757 8.8566 454574.3686 4.5640 11.5589 SMD 2725800 -18.2539 -6.47119 -21.8485 0 0 -10.9579 PRESSURE: 2725800 -11311.8 483.543 32.5203 483.543 -11755.5 -22.6763 41.7449 -22.7167 -13549.2 GPRESSURE: 2725800 755.203 414.339 -56.3249 338.688 277.041 -32.1723 106.167 -109.522 -1527.83 PRESSAVG: 2725800 641.724 153.889 43.2791 153.889 683.472 43.9874 46.3222 40.1595 -1356.83 GPRESSAVG: 2725800 646.738 153.578 29.7298 171.09 674.067 45.4712 68.6499 42.1042 -1357.33 ENERGY: 2725800 6414.7425 12256.5690 5006.0036 213.1371 -113029.0446 1084.5308 1.6877 0.0000 35288.7926 -52763.5812 309.1785 -88052.3739 -52581.1013 310.2264 -12205.4880 -165.1949 455226.5360 -10.5459 -12.1764 SMD 2725900 -18.4026 -6.22733 -21.6943 0 0 -64.8556 PRESSURE: 2725900 -11903.1 162.408 -198.738 162.408 -11411.7 250.268 -167.386 236.871 -12974.8 GPRESSURE: 2725900 377.206 193.378 55.7894 -10.9323 756.79 -6.97284 32.8446 -58.6372 -952.643 PRESSAVG: 2725900 671.045 39.8333 97.1511 39.8333 620.308 -50.2846 114.883 -53.6408 -1266.37 GPRESSAVG: 2725900 673.304 44.5999 103.799 25.6952 618.069 -59.5739 103.049 -57.058 -1266.59 ENERGY: 2725900 6443.0534 12329.9385 4968.2028 236.0062 -113296.4906 1316.6141 2.5679 0.0000 35226.3142 -52773.7934 308.6311 -88000.1076 -52595.2589 310.6541 -12096.5343 60.4509 455203.5558 8.3281 8.2619 SMD 2726000 -18.302 -6.08641 -21.8674 0 0 -5.07842 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2726000 -11788.4 161.777 99.5505 161.777 -11528.7 348.159 114.796 345.22 -12927.2 GPRESSURE: 2726000 666.258 188.222 113.639 82.5002 790.722 295.123 -19.2858 283.678 -983.412 PRESSAVG: 2726000 580.568 42.8541 72.1134 42.8541 574.246 131.396 111.553 114.586 -1192.08 GPRESSAVG: 2726000 572.68 31.0237 67.5846 31.4038 581.536 132.81 105.697 119.006 -1192.51 TIMING: 2726000 CPU: 33640, 0.0230189/step Wall: 33640, 0.0230189/step, 28.9847 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2726000 6369.4420 12222.0345 4993.6997 261.6388 -113317.7260 1442.0365 1.3956 0.0000 35258.5758 -52768.9031 308.9137 -88027.4789 -52583.9177 310.6040 -12081.4226 157.8560 456894.9681 -12.4211 -12.7655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2726000 WRITING COORDINATES TO DCD FILE AT STEP 2726000 WRITING COORDINATES TO RESTART FILE AT STEP 2726000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2726000 FINISHED WRITING RESTART VELOCITIES SMD 2726100 -18.0709 -6.3082 -21.7413 0 0 -49.2279 PRESSURE: 2726100 -11231.8 79.0428 197.411 79.0428 -11554.8 80.7756 205.409 94.7802 -13256.6 GPRESSURE: 2726100 1025.28 76.706 72.3857 62.6291 600.978 -95.1342 280.03 -86.7408 -1204.05 PRESSAVG: 2726100 628.389 128.451 227.613 128.451 513.197 89.9025 236.85 94.8979 -1203.64 GPRESSAVG: 2726100 623.89 144.84 231.444 126.492 507.525 100.303 236.6 84.3453 -1208.56 ENERGY: 2726100 6425.7536 12320.0205 4985.7859 259.6298 -113331.5715 1310.5633 1.3301 0.0000 35160.1660 -52868.3224 308.0515 -88028.4883 -52680.5215 309.5012 -12014.3806 140.7370 456617.3861 -20.6855 -25.7165 SMD 2726200 -18.0294 -6.68149 -21.5631 0 0 -111.488 PRESSURE: 2726200 -11973.8 -6.72961 53.9162 -6.7296 -11738.9 423.612 73.6759 435.859 -13655.8 GPRESSURE: 2726200 334.757 14.5575 -152.748 -46.5321 558.203 170.28 -125.09 339.942 -1423.65 PRESSAVG: 2726200 708.79 29.6947 165.572 29.6947 569.096 86.8304 179.405 95.6304 -1261.88 GPRESSAVG: 2726200 711.87 32.7124 160.715 41.6126 569.59 76.8841 175.752 90.7008 -1259.55 ENERGY: 2726200 6490.1074 12202.3656 5019.9984 264.6367 -113214.0729 1113.8312 2.4336 0.0000 35280.4634 -52840.2366 309.1055 -88120.7000 -52656.0815 309.0764 -12456.1579 -176.8964 456828.7108 5.3358 7.3017 SMD 2726300 -18.5285 -6.754 -21.7883 0 0 -33.6044 PRESSURE: 2726300 -11140.5 170.769 327.976 170.769 -12314.7 335 342.642 343.645 -13023.7 GPRESSURE: 2726300 750.983 111.806 182.367 -9.97825 92.2579 183.24 269.575 138.718 -990.059 PRESSAVG: 2726300 720.951 117.476 156.399 117.476 433.564 6.83245 173.276 16.8905 -1117.01 GPRESSAVG: 2726300 717.647 113.453 156.694 117.133 433.151 9.58582 173.348 27.0888 -1114.82 ENERGY: 2726300 6515.2500 12157.5059 5035.4664 247.1186 -113175.3463 1058.4690 1.3305 0.0000 35300.7504 -52859.4555 309.2832 -88160.2059 -52682.9769 309.4358 -12159.6210 -48.9395 456581.4769 12.5005 11.9936 SMD 2726400 -18.8367 -7.13034 -21.4067 0 0 -166.502 PRESSURE: 2726400 -11875.8 149.932 207.033 149.932 -11949.2 164.758 236.455 163.47 -12834.5 GPRESSURE: 2726400 189.17 130.379 210.54 176.909 537.976 141.435 -17.3083 104.379 -1093.07 PRESSAVG: 2726400 556.182 35.092 135.384 35.092 526.255 113.916 151.248 119.47 -1069.81 GPRESSAVG: 2726400 555.539 37.1612 133.584 26.2217 525.978 121.886 158.069 118 -1069.84 ENERGY: 2726400 6415.9353 12290.1083 4981.8542 248.1550 -113273.3397 1084.2827 0.4311 0.0000 35365.9505 -52886.6226 309.8545 -88252.5731 -52702.4696 309.7305 -12219.8690 -121.9740 455699.1421 4.2077 3.8932 SMD 2726500 -18.537 -6.88248 -21.3681 0 0 -180.257 PRESSURE: 2726500 -11266.5 -222.653 216.347 -222.653 -11207.7 -240.931 225.722 -228.261 -12706.1 GPRESSURE: 2726500 925.765 -92.5469 192.69 -75.3316 1054.82 -121.122 65.9994 -212.134 -781.537 PRESSAVG: 2726500 567.812 -109.445 195.554 -109.445 582.686 38.8338 213.343 44.3326 -1127.84 GPRESSAVG: 2726500 569.667 -103.498 208.947 -101.704 585.469 33.0869 213.461 41.2965 -1120.96 ENERGY: 2726500 6361.7590 12124.3061 5044.9919 249.0585 -113200.2148 1083.3937 1.5143 0.0000 35402.0094 -52933.1818 310.1704 -88335.1912 -52743.4315 309.7364 -11726.7703 399.6841 455615.9746 7.5542 11.3926 SMD 2726600 -18.2397 -6.85108 -21.9367 0 -0 16.9337 PRESSURE: 2726600 -11714.7 236.644 461.917 236.644 -11925.2 100.056 474.971 112.085 -13049.3 GPRESSURE: 2726600 223.026 -59.133 309.391 165.051 245.442 -17.5905 419.615 153.394 -1100.56 PRESSAVG: 2726600 587.347 -33.6539 183.948 -33.6539 602.947 -69.3751 192.129 -57.6685 -1146.83 GPRESSAVG: 2726600 589.458 -38.0136 175.344 -40.0473 605.575 -69.8334 193.68 -58.2314 -1151.6 ENERGY: 2726600 6388.7062 12151.1147 5011.5810 253.6134 -113057.3534 1002.4268 1.6718 0.0000 35322.0931 -52926.1463 309.4702 -88248.2394 -52737.4247 309.8435 -12229.7259 -210.6989 456239.3516 14.4886 14.4766 SMD 2726700 -18.2267 -6.50347 -22.0305 0 -0 49.1645 PRESSURE: 2726700 -11479.1 -317.597 293.567 -317.597 -11443 -132.264 302.431 -121.663 -12530.1 GPRESSURE: 2726700 690.233 -58.1519 235.864 -72.2686 581.146 -119.931 181.486 -130.152 -710.285 PRESSAVG: 2726700 664.286 -61.4663 162.903 -61.4663 506.981 16.0822 174.863 26.943 -1208.39 GPRESSAVG: 2726700 668.565 -73.4251 173.688 -56.3199 496.988 30.5946 170.253 27.0234 -1203.38 ENERGY: 2726700 6333.2240 12280.1703 5047.7402 265.7783 -113330.5005 1281.8308 2.2263 0.0000 35189.4594 -52930.0713 308.3082 -88119.5306 -52741.2457 308.7714 -11817.3963 187.0315 455519.9290 -12.3731 -12.6092 SMD 2726800 -18.4552 -6.29538 -22.1149 0 -0 78.1164 PRESSURE: 2726800 -11640.6 9.13067 383.169 9.13067 -11427.4 132.714 390.34 143.61 -13471.7 GPRESSURE: 2726800 841.375 80.1426 180.387 21.4719 420.293 -114.397 314.838 195.758 -1407.49 PRESSAVG: 2726800 635.467 -80.1928 72.8956 -80.1928 533.564 34.7163 82.8304 44.5436 -1047.73 GPRESSAVG: 2726800 634.941 -74.0695 64.5688 -86.2421 544.699 18.6435 85.5217 46.4103 -1059.2 ENERGY: 2726800 6429.6132 12045.9609 5028.5321 266.3474 -113371.7290 1222.6211 2.3394 0.0000 35305.6076 -53070.7075 309.3258 -88376.3151 -52880.4974 308.7760 -12179.9254 -48.6081 455527.5315 40.4330 40.1471 SMD 2726900 -18.2288 -6.05099 -22.5636 0 -0 233.671 PRESSURE: 2726900 -11549.6 35.019 428.301 35.019 -11803 395.749 427.051 412.298 -13478.3 GPRESSURE: 2726900 654.728 109.275 271.602 -12.1588 580.17 165.696 378.252 267.456 -1444.67 PRESSAVG: 2726900 713.514 -88.2093 165.873 -88.2093 440.653 92.0194 180.694 100.983 -1197.29 GPRESSAVG: 2726900 707.503 -81.6313 168.209 -78.5028 437.016 97.2462 181.883 100.364 -1193.96 ENERGY: 2726900 6391.3981 12148.9517 5050.2007 227.4089 -113212.7935 1267.6106 1.0512 0.0000 34976.3162 -53149.8560 306.4407 -88126.1722 -52958.2580 307.3760 -12276.9413 -69.9240 456241.9039 -14.3738 -16.4799 SMD 2727000 -18.1154 -5.56845 -22.1811 0 -0 100.448 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2727000 -11580 113.757 245.357 113.757 -11300.2 -21.9241 260.399 -4.19508 -12916.3 GPRESSURE: 2727000 803.487 -96.4364 82.4605 -298.983 946.947 -55.7754 379.246 67.1113 -748.738 PRESSAVG: 2727000 581.667 -83.1206 246.174 -83.1206 484.729 70.7905 250.018 87.5841 -1033.13 GPRESSAVG: 2727000 584.76 -92.5145 255.417 -78.2266 485.264 60.4107 242.628 89.5221 -1025.2 TIMING: 2727000 CPU: 33663, 0.0230277/step Wall: 33663, 0.0230277/step, 28.9893 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2727000 6382.0036 12161.9650 5008.1051 250.9239 -113663.2997 1575.4105 2.1144 0.0000 35215.5593 -53067.2180 308.5368 -88282.7772 -52882.6057 308.5636 -11932.1865 333.8988 456066.6743 11.0900 14.9427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2727000 WRITING COORDINATES TO DCD FILE AT STEP 2727000 WRITING COORDINATES TO RESTART FILE AT STEP 2727000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2727000 FINISHED WRITING RESTART VELOCITIES SMD 2727100 -18.0358 -5.61466 -21.9842 0 -0 31.6749 PRESSURE: 2727100 -11438.1 481.067 513.486 481.067 -11872.3 -206.212 525.558 -175.724 -13231.9 GPRESSURE: 2727100 724.306 377.168 527.096 166.93 424.483 -220.533 516.27 -92.4607 -1230.63 PRESSAVG: 2727100 700.993 -42.0296 241.685 -42.0296 477.002 19.1502 259.228 37.2725 -1133.09 GPRESSAVG: 2727100 697.431 -41.0896 227.296 -72.6878 479.409 24.3076 279.572 37.1684 -1140.15 ENERGY: 2727100 6376.1234 12227.2120 5012.0991 260.4256 -113217.1780 1131.4141 2.7937 0.0000 35157.7053 -53049.4049 308.0299 -88207.1101 -52866.7664 308.7469 -12180.7926 -27.2804 457551.5820 14.9674 12.2287 SMD 2727200 -17.9734 -5.7653 -21.9531 0 -0 20.5453 PRESSURE: 2727200 -11051.1 -256.796 610.629 -256.796 -12195.1 261.964 617.431 289.628 -13226.5 GPRESSURE: 2727200 937.026 -54.8812 780.793 2.35988 107.326 329.154 754.733 392.07 -1168.28 PRESSAVG: 2727200 646.768 9.23102 221.909 9.23102 453.894 -16.4643 231.733 12.03 -1127.41 GPRESSAVG: 2727200 647.007 5.55554 230.641 37.4408 444.11 -13.2595 212.607 16.8516 -1120.97 ENERGY: 2727200 6414.5264 12244.9299 4973.0329 257.5373 -113471.6813 1315.7654 2.1108 0.0000 35184.0023 -53079.7762 308.2603 -88263.7785 -52892.7759 308.9484 -12157.5577 -41.3091 456472.5303 -8.9175 -9.9511 LDB: ============= START OF LOAD BALANCING ============== 33675.3 LDB: ============== END OF LOAD BALANCING =============== 33675.3 SMD 2727300 -17.8857 -6.05064 -21.8698 0 0 -8.75835 PRESSURE: 2727300 -12216.2 -94.2679 415.36 -94.2679 -11969.3 -34.504 416.935 -5.48095 -13369.1 GPRESSURE: 2727300 72.535 -44.3014 462.213 -47.979 443.69 42.462 358.16 -37.5844 -1514.09 PRESSAVG: 2727300 694.424 -65.4933 301.212 -65.4933 481.074 27.6761 304.366 53.7587 -1015.28 GPRESSAVG: 2727300 698.974 -50.2868 294.667 -66.6124 488.829 33.1031 305.43 50.9585 -1020.3 ENERGY: 2727300 6455.1886 12152.0718 4962.3896 250.4435 -113299.0111 1108.7724 2.1844 0.0000 35281.9329 -53086.0279 309.1184 -88367.9608 -52900.2974 308.9516 -12518.1960 -332.6201 456261.5031 53.4063 55.8357 LDB: ============= START OF LOAD BALANCING ============== 33677.6 LDB: TIME 33677.6 LOAD: AVG 1.51355 MAX 1.55318 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23206 LDB: TIME 33677.6 LOAD: AVG 1.51355 MAX 1.55318 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23206 LDB: ============== END OF LOAD BALANCING =============== 33677.6 SMD 2727400 -18.1497 -6.23597 -21.8482 0 0 -16.598 PRESSURE: 2727400 -11809 -140.676 184.411 -140.676 -11629.7 -222.728 187.42 -202.021 -12529.2 GPRESSURE: 2727400 810.026 86.9042 144.167 55.648 733.603 -51.1997 57.7695 -8.78969 -587.022 PRESSAVG: 2727400 668.375 44.5821 175.039 44.5821 438.278 65.3841 178.759 89.3901 -1129.62 GPRESSAVG: 2727400 662.695 34.7524 180.101 43.3804 438.349 70.4251 175.137 87.3843 -1134.39 ENERGY: 2727400 6379.8616 12149.2364 4965.6698 243.2897 -113263.3002 1386.8410 1.5325 0.0000 35061.4614 -53075.4078 307.1867 -88136.8693 -52892.8508 308.7936 -11989.3193 318.8688 456432.2192 -7.6564 -11.1153 SMD 2727500 -18.1624 -6.47044 -22.2325 0 -0 116.567 PRESSURE: 2727500 -11803 178.554 379.732 178.554 -12243.9 -325.742 378.104 -312.708 -13268.6 GPRESSURE: 2727500 338.744 186.836 263.462 281.216 237.103 -192.73 364.702 8.37427 -1028.17 PRESSAVG: 2727500 553.281 -2.70715 148.345 -2.70715 409.075 -41.97 148.308 -26.0168 -1039.89 GPRESSAVG: 2727500 560.162 -5.5941 137.415 -3.03322 402.751 -47.1617 151.113 -32.0926 -1042.08 ENERGY: 2727500 6386.3716 12319.7599 4970.7926 246.7793 -112995.2018 1072.2765 0.9527 0.0000 35027.6347 -52970.6346 306.8903 -87998.2692 -52789.8763 308.2182 -12438.5017 -150.7750 457138.1553 -25.8452 -26.3901 SMD 2727600 -18.1388 -6.57353 -22.2476 0 -0 121.451 PRESSURE: 2727600 -11752.9 -315.192 178.103 -315.192 -11383 -271.17 182.965 -253.602 -13271.5 GPRESSURE: 2727600 409.118 -328.703 50.6858 -238.096 737.362 -161.311 274.281 -192.989 -1466.54 PRESSAVG: 2727600 485.943 -87.0702 96.9212 -87.0702 422.999 8.12928 101.09 24.62 -1039.01 GPRESSAVG: 2727600 480.801 -92.2292 114.517 -91.7219 424.468 6.3368 97.3959 41.3273 -1032.85 ENERGY: 2727600 6413.0351 12217.9242 4952.2400 240.4601 -113271.6848 1214.7672 1.5693 0.0000 35274.3657 -52957.3232 309.0521 -88231.6888 -52776.6746 308.9149 -12135.7899 -106.6854 456993.5017 -43.3554 -42.5281 SMD 2727700 -18.247 -6.53819 -22.1485 0 -0 86.6826 PRESSURE: 2727700 -11827 197.924 215.671 197.924 -12091.5 -81.7563 215.545 -58.588 -13193.4 GPRESSURE: 2727700 519.531 403.093 129.282 100.901 64.2718 -26.9682 233.551 86.3833 -1264.99 PRESSAVG: 2727700 590.777 -57.2061 273.78 -57.2061 538.721 6.86576 275.385 27.8456 -1090.52 GPRESSAVG: 2727700 600.338 -51.1901 260.418 -68.7928 533.533 6.03655 277.088 18.4154 -1096.93 ENERGY: 2727700 6406.9886 12279.5347 4993.9684 236.8947 -113482.0038 1186.7496 2.2074 0.0000 35414.1115 -52961.5489 310.2764 -88375.6604 -52771.9395 308.9492 -12370.6601 -227.0625 456651.5301 12.9939 12.3136 SMD 2727800 -18.4174 -6.44211 -22.1325 0 -0 80.7598 PRESSURE: 2727800 -11207.9 -10.1033 24.8025 -10.1033 -11470.3 179.587 23.3261 195.424 -13084 GPRESSURE: 2727800 769.544 137.074 75.6049 -144.421 610.703 168.871 85.6062 257.419 -962.832 PRESSAVG: 2727800 645.228 -124.463 124.402 -124.463 567.754 16.527 123.505 37.9233 -1124.64 GPRESSAVG: 2727800 635.694 -123.374 135.884 -118.476 569.514 9.44685 123.405 32.0229 -1110.77 ENERGY: 2727800 6350.9167 12245.2181 5045.3079 256.1110 -113310.1126 1273.6300 1.2154 0.0000 35180.1344 -52957.5790 308.2265 -88137.7134 -52769.7440 309.2250 -11920.7457 139.1382 456939.6824 29.4465 31.4787 SMD 2727900 -18.424 -6.56978 -21.6241 0 0 -96.1999 PRESSURE: 2727900 -11491.5 -443.868 181.154 -443.868 -11418.5 -97.5798 179.005 -87.2122 -12700.4 GPRESSURE: 2727900 667.999 -291.719 51.7523 -350.715 605.476 -200.15 160.035 36.0548 -734.846 PRESSAVG: 2727900 656.413 -53.3319 180.584 -53.3319 545.669 -5.23654 177.926 7.06586 -1174.13 GPRESSAVG: 2727900 652.623 -57.3414 170.887 -50.6133 553.528 -3.56259 181.915 24.8351 -1184.74 ENERGY: 2727900 6396.2768 12211.1618 4991.8967 246.9177 -113690.7713 1501.4345 0.6357 0.0000 35273.9130 -53068.5351 309.0481 -88342.4482 -52882.8112 309.4073 -11870.1113 179.5425 456191.1301 9.3166 7.1358 SMD 2728000 -18.6848 -6.76966 -22.1022 0 -0 69.5394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2728000 -11180.9 -152.01 293.528 -152.01 -11731.8 -82.4432 297.148 -64.9182 -13081 GPRESSURE: 2728000 913.414 -33.9352 134.031 -60.1945 374.401 -107.338 170.209 -1.14694 -926.613 PRESSAVG: 2728000 589.988 -43.9798 127.539 -43.9798 391.305 9.95071 128.203 24.3207 -988.936 GPRESSAVG: 2728000 592.637 -44.3353 123.85 -36.5943 388.536 7.6541 135.056 20.5041 -992.038 TIMING: 2728000 CPU: 33686, 0.0229303/step Wall: 33686, 0.0229303/step, 28.8603 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2728000 6408.3362 12401.2405 5013.7634 262.6223 -113443.3264 1353.5732 1.1352 0.0000 34912.7100 -53089.9456 305.8835 -88002.6556 -52902.1353 308.8166 -11997.9160 120.4005 456240.0318 -2.5476 -3.6214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2728000 WRITING COORDINATES TO DCD FILE AT STEP 2728000 WRITING COORDINATES TO RESTART FILE AT STEP 2728000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2728000 FINISHED WRITING RESTART VELOCITIES SMD 2728100 -17.9791 -6.61347 -21.8456 0 0 -19.9301 PRESSURE: 2728100 -11555.9 40.5636 302.975 40.5636 -11918.2 -114.562 306.254 -104.097 -12985.3 GPRESSURE: 2728100 511.229 119.93 268.269 -33.9535 327.533 -188.906 191.387 -140.782 -862.179 PRESSAVG: 2728100 666.089 -48.4343 180.562 -48.4343 437.411 51.4943 183.658 64.5433 -1068.88 GPRESSAVG: 2728100 665.003 -47.4691 189.203 -52.75 440.438 54.2021 181.388 57.488 -1065.8 ENERGY: 2728100 6408.5127 12321.8734 4983.8379 243.8733 -113351.9960 1272.5214 0.4487 0.0000 35011.2210 -53109.7076 306.7465 -88120.9286 -52929.0532 308.5590 -12153.1194 -7.8054 455991.2946 11.5399 13.2120 SMD 2728200 -17.5556 -6.52797 -22.1281 0 -0 77.8415 PRESSURE: 2728200 -11248.2 196.649 191.896 196.649 -11529.4 -69.5333 191.739 -57.2451 -12402.4 GPRESSURE: 2728200 752.618 32.8772 189.615 143.683 880.494 -58.6861 113.958 -91.2893 -349.177 PRESSAVG: 2728200 650.15 50.6673 128.276 50.6673 344.451 44.3868 129.536 55.4882 -1061.23 GPRESSAVG: 2728200 655.549 42.1325 128.507 49.069 348.727 44.7485 126.323 51.2778 -1061.47 ENERGY: 2728200 6343.5935 12205.1166 4965.7994 261.6683 -113695.6047 1450.1088 0.6087 0.0000 35430.9946 -53037.7148 310.4243 -88468.7094 -52849.7144 308.8346 -11726.6860 427.9784 455612.9816 -22.2081 -19.0663 SMD 2728300 -17.5031 -6.59633 -22.0785 0 -0 60.26 PRESSURE: 2728300 -11507.5 -78.8113 177.107 -78.8113 -11777.2 -419.733 179.018 -416.881 -13152.1 GPRESSURE: 2728300 718.093 -0.335999 16.0211 38.8161 783.861 -196.9 139.762 -210.752 -984.639 PRESSAVG: 2728300 582.981 48.7787 176.363 48.7787 541.371 -61.7559 178.932 -53.9165 -1133.38 GPRESSAVG: 2728300 583.104 48.4011 172.239 46.6412 536.519 -51.2271 190.015 -55.102 -1133.83 ENERGY: 2728300 6292.3437 12309.1739 5042.9405 242.0123 -113584.3852 1409.4450 0.9520 0.0000 35147.9593 -53139.5584 307.9446 -88287.5177 -52955.2423 309.4841 -12145.5981 172.4382 456204.1213 -3.0093 -4.7344 SMD 2728400 -18.1042 -7.09505 -22.0234 0 -0 40.7979 PRESSURE: 2728400 -11937.4 -385.161 573.725 -385.161 -12121.3 -96.9203 577.099 -98.2717 -13424 GPRESSURE: 2728400 374.602 -364.502 250.697 -40.4464 210.742 -32.7963 325.676 -236.207 -1390.85 PRESSAVG: 2728400 660.329 -72.9049 113.004 -72.9049 420.572 -110.027 115.725 -112.407 -1084.42 GPRESSAVG: 2728400 653.457 -66.1463 108.51 -68.2601 411.134 -116.528 99.6813 -108.288 -1077.93 ENERGY: 2728400 6424.9343 12306.7935 4979.1560 262.6743 -113573.0303 1226.2824 0.9849 0.0000 35143.2021 -53229.0027 307.9029 -88372.2049 -53048.3716 308.7227 -12494.2204 -268.5022 455707.7746 -1.1730 -4.4465 SMD 2728500 -18.5217 -7.47669 -21.7241 0 0 -63.5353 PRESSURE: 2728500 -11842 -300.97 181.757 -300.97 -11530.9 -247.302 186.016 -241.135 -12883.6 GPRESSURE: 2728500 306.182 -323.147 11.3328 -97.4957 822.697 55.174 57.4397 -199.193 -1016.71 PRESSAVG: 2728500 667.169 -103.096 134.803 -103.096 368.508 -17.9335 137.055 -17.2377 -1058.92 GPRESSAVG: 2728500 667.245 -91.5427 135.599 -116.154 371.865 -11.2609 140.682 -6.45105 -1060.35 ENERGY: 2728500 6443.3764 12235.9409 4984.0603 246.8190 -113548.9606 1237.8087 1.0965 0.0000 35110.4294 -53289.4295 307.6157 -88399.8588 -53110.3895 308.3428 -12085.4943 37.3904 456565.5339 -7.7486 -7.0789 SMD 2728600 -18.4412 -7.18491 -21.6708 0 0 -82.3982 PRESSURE: 2728600 -11886 -194.579 205.201 -194.579 -12060.2 -199.33 204.98 -184.015 -13667.6 GPRESSURE: 2728600 259.74 -136.162 -181.945 -129.067 56.7693 -65.9362 238.262 -61.4322 -1607.68 PRESSAVG: 2728600 582.654 -107.76 276.893 -107.76 380.963 -82.837 278.39 -70.8937 -984.022 GPRESSAVG: 2728600 586.33 -113.623 279.37 -108.172 387.052 -80.6397 281.427 -81.6386 -988.283 ENERGY: 2728600 6351.3960 12240.5494 4975.0649 242.0992 -113230.1121 1001.4194 1.9429 0.0000 35168.0161 -53249.6241 308.1203 -88417.6402 -53055.8015 308.1002 -12537.9411 -430.3906 457195.2006 -6.8017 -4.9669 SMD 2728700 -18.6908 -6.96466 -21.7068 0 0 -70.2595 PRESSURE: 2728700 -11626.5 -307.175 348.545 -307.175 -11886.7 -144.167 342.744 -127.151 -13568.5 GPRESSURE: 2728700 669.381 -156.337 84.4781 -255.281 496.992 -31.9101 121.025 112.548 -1339.61 PRESSAVG: 2728700 613.093 -85.2707 215.557 -85.2707 319.107 -0.152072 213.636 18.3832 -1013.92 GPRESSAVG: 2728700 611.64 -91.8861 210.593 -76.3561 312.243 -5.87303 203.388 9.15554 -1012.81 ENERGY: 2728700 6385.6266 12220.3745 4947.3676 241.5226 -113308.0805 1190.2614 1.7765 0.0000 35045.6061 -53275.5451 307.0478 -88321.1512 -53086.4906 307.5659 -12360.5838 -57.7462 457093.0555 -27.2390 -29.6423 SMD 2728800 -18.7037 -6.86666 -21.659 0 0 -87.1948 PRESSURE: 2728800 -11854.7 -127.013 198.648 -127.013 -11193.9 192.235 200.737 196.94 -12649.7 GPRESSURE: 2728800 576.395 -214.215 121.364 -118.838 936.321 100.938 276.614 98.4107 -624.403 PRESSAVG: 2728800 637.606 28.5556 143.055 28.5556 390.308 6.28675 149.863 14.8736 -1023.91 GPRESSAVG: 2728800 633.629 35.8913 140.211 25.8126 396.365 -7.97216 157.034 29.0189 -1027.06 ENERGY: 2728800 6314.7666 12283.2821 5013.1827 235.6048 -113908.6101 1598.2595 1.3911 0.0000 35190.4317 -53271.6916 308.3167 -88462.1233 -53087.4107 307.9924 -11899.4098 296.1043 455650.8687 1.3342 0.9788 SMD 2728900 -18.7023 -7.05599 -21.6804 0 0 -80.1159 PRESSURE: 2728900 -11973 105.815 360.655 105.815 -12743.6 381.927 367.312 390.11 -13478.1 GPRESSURE: 2728900 -12.697 -10.4931 125.668 -80.3777 -246.502 302.643 161.187 375.341 -1510.64 PRESSAVG: 2728900 586.684 66.9602 213.043 66.9602 416.952 131.6 226.424 132.563 -1009.35 GPRESSAVG: 2728900 588.517 63.2034 218.297 60.781 411.534 145.934 231.239 118.407 -1007.2 ENERGY: 2728900 6417.9502 12235.1678 4992.7489 250.3250 -113446.4321 1214.4896 0.6197 0.0000 35123.0792 -53212.0517 307.7266 -88335.1309 -53024.9463 308.4107 -12731.5837 -589.9473 456965.5407 -1.9035 -2.3835 SMD 2729000 -18.2759 -7.22824 -21.9372 0 -0 8.74117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2729000 -10988.7 49.1858 140.886 49.1858 -12039.2 34.137 139.406 35.7321 -12571.2 GPRESSURE: 2729000 1021.26 -154.658 90.6224 -8.24395 377.317 -20.811 21.4734 155.49 -718.468 PRESSAVG: 2729000 648.509 129.976 206.672 129.976 344.739 87.6301 208.802 94.4048 -917.954 GPRESSAVG: 2729000 641.625 128.156 202.252 141.327 358.859 84.4295 203.669 99.8777 -917.074 TIMING: 2729000 CPU: 33708.9, 0.0229074/step Wall: 33708.9, 0.0229074/step, 28.8252 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2729000 6372.1614 12305.8293 5018.8156 248.6909 -113478.3766 1211.1582 0.1983 0.0000 35116.6321 -53204.8908 307.6701 -88321.5229 -53026.9559 308.5922 -11866.3513 226.7034 455967.2447 25.0981 27.8031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2729000 WRITING COORDINATES TO DCD FILE AT STEP 2729000 WRITING COORDINATES TO RESTART FILE AT STEP 2729000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2729000 FINISHED WRITING RESTART VELOCITIES SMD 2729100 -17.9664 -6.89164 -21.5399 0 0 -129.624 PRESSURE: 2729100 -10743.6 -213.648 101.371 -213.648 -11511.7 -179.89 116.495 -170.979 -12391.9 GPRESSURE: 2729100 1312.04 -196.976 87.114 -117.582 985.776 -243.763 63.4975 -65.7481 -316.481 PRESSAVG: 2729100 573.94 37.6332 218.641 37.6332 416.198 121.403 226.016 127.794 -1087.9 GPRESSAVG: 2729100 582.564 42.7621 230.143 37.9573 413.514 124.334 223.538 131.472 -1097.03 ENERGY: 2729100 6320.7741 12247.7736 5020.1113 247.2834 -113841.6198 1508.4020 0.9369 0.0000 35196.8835 -53299.4551 308.3732 -88496.3386 -53119.1670 308.8368 -11549.0689 660.4440 455638.4102 -32.5870 -33.6514 SMD 2729200 -17.9 -6.49187 -21.4371 0 0 -165.662 PRESSURE: 2729200 -11692.3 291.925 520.535 291.925 -12285.7 285.416 534.809 286.085 -13162.6 GPRESSURE: 2729200 270.006 203.236 319.226 46.6973 137.349 81.7398 352.5 277.253 -1117.42 PRESSAVG: 2729200 612.5 -104.622 140.807 -104.622 438.362 -76.2262 157.26 -70.7061 -1067.65 GPRESSAVG: 2729200 608.173 -102.298 137.254 -101.566 428.943 -73.5861 164.545 -72.1589 -1061.41 ENERGY: 2729200 6380.9524 12331.8015 5011.7222 243.5175 -113302.3520 1064.1999 0.7010 0.0000 35026.7688 -53242.6886 306.8828 -88269.4574 -53059.5905 307.8405 -12380.2053 -236.6895 457311.0044 -5.5947 -8.0965 SMD 2729300 -17.9506 -6.81355 -21.3963 0 0 -180.196 PRESSURE: 2729300 -11693.3 146.533 120.818 146.533 -11573.7 70.8328 130.775 62.4146 -13074 GPRESSURE: 2729300 643.277 177.277 209.938 -90.7707 797.427 -66.3158 228.631 -74.6908 -822.847 PRESSAVG: 2729300 467.279 -11.8015 157.16 -11.8015 484.149 57.1325 167.692 54.3133 -998.133 GPRESSAVG: 2729300 475.515 -11.2939 152.642 -22.6967 481.635 56.0707 166.97 51.4623 -986.625 ENERGY: 2729300 6444.8075 12168.8575 4976.2379 249.6167 -113705.0052 1342.0765 0.7764 0.0000 35326.1003 -53196.5324 309.5053 -88522.6327 -53011.8054 308.2813 -12113.6657 205.9525 455253.2041 -15.5682 -9.8247 SMD 2729400 -18.2299 -6.64711 -21.9117 0 0 -1.50822 PRESSURE: 2729400 -11652.7 -118.564 421.033 -118.564 -11787 136.274 428.339 133.271 -12850.7 GPRESSURE: 2729400 603.392 -247.897 474.537 -122.421 698.115 74.9748 271.707 95.1455 -1018.33 PRESSAVG: 2729400 491.646 -22.8254 94.9242 -22.8254 572.502 33.5329 102.275 29.1687 -1044.57 GPRESSAVG: 2729400 494.057 -32.3038 99.2287 -18.4875 583.052 27.217 109.558 33.52 -1062.07 ENERGY: 2729400 6345.7398 12310.1843 5016.2890 265.0225 -113520.2336 1267.9607 0.7410 0.0000 35134.2836 -53180.0126 307.8247 -88314.2963 -52997.2905 308.4234 -12096.8067 94.3908 455615.3388 6.5246 5.0134 SMD 2729500 -17.9131 -6.30469 -22.0186 0 -0 35.3063 PRESSURE: 2729500 -11263.5 -98.7789 211.574 -98.7789 -11726 -262.153 210.127 -261.623 -12844.4 GPRESSURE: 2729500 1026.02 -177.847 161.391 -22.9638 824.615 -201.297 259.141 -170.582 -907.751 PRESSAVG: 2729500 472.296 18.4532 236.235 18.4532 511.067 -46.2818 237.277 -51.0037 -1003.32 GPRESSAVG: 2729500 467.039 20.121 236.268 24.3142 508.422 -43.6496 228.756 -58.574 -993.568 ENERGY: 2729500 6401.5947 12143.3498 5051.4990 244.0832 -113902.3340 1568.5473 0.5111 0.0000 35261.5237 -53231.2253 308.9395 -88492.7490 -53048.3285 308.4730 -11944.6258 314.2957 456520.9763 -6.6530 -6.0356 SMD 2729600 -17.6351 -6.26253 -21.9869 0 -0 23.9209 PRESSURE: 2729600 -11339 -106.084 390.945 -106.084 -11611.4 284.965 395.959 286.609 -13267.9 GPRESSURE: 2729600 765.583 -198.957 227.353 -6.86956 596.182 152.093 369.042 139.91 -1095.79 PRESSAVG: 2729600 714.213 -11.2379 52.3143 -11.2379 558.878 46.3826 51.9145 48.5984 -1249.04 GPRESSAVG: 2729600 712.04 -4.68796 50.3475 -14.5754 559.092 39.8306 56.2689 51.0032 -1249.08 ENERGY: 2729600 6393.9001 12321.0361 5009.1308 239.6433 -113795.3052 1504.3531 0.6688 0.0000 35171.1673 -53155.4056 308.1479 -88326.5729 -52972.9623 308.5766 -12072.7642 88.6592 456607.6950 8.0162 7.3507 SMD 2729700 -17.2338 -6.79135 -21.9255 0 -0 2.25477 PRESSURE: 2729700 -11919.1 128.651 -6.73812 128.651 -11771.4 58.1699 12.2108 68.1932 -13270.4 GPRESSURE: 2729700 432.447 83.5745 106.522 -49.6684 437.511 -80.1569 35.5948 140.512 -1148.9 PRESSAVG: 2729700 601.034 -101.989 26.5421 -101.989 590.058 -21.6552 38.0899 -15.0391 -1088.68 GPRESSAVG: 2729700 600.336 -107.317 28.8061 -97.417 590.835 -11.7292 39.6268 -17.1825 -1086.2 ENERGY: 2729700 6318.3275 12137.4116 5032.9441 246.7552 -113298.4687 1147.1873 1.8654 0.0000 35234.3657 -53179.6118 308.7016 -88413.9776 -52990.1196 308.5076 -12320.3007 -92.9805 457658.4390 34.1378 34.9916 SMD 2729800 -16.9703 -7.36268 -21.935 0 -0 5.20451 PRESSURE: 2729800 -11419.8 -296.58 372.933 -296.58 -11637.8 12.7386 391.887 20.759 -13183 GPRESSURE: 2729800 792.548 -192.266 244.992 89.3948 683.172 -121.349 170.889 -150.069 -1029.38 PRESSAVG: 2729800 513.394 -5.71382 98.1194 -5.71382 506.309 -2.67078 118.805 7.24086 -1054.49 GPRESSAVG: 2729800 515.304 -4.99106 102.131 -1.59205 509.427 -7.86041 115.367 12.8726 -1058.17 ENERGY: 2729800 6355.8543 12293.1692 5028.6190 249.5603 -113689.9640 1410.8086 2.0518 0.0000 35209.4600 -53140.4408 308.4834 -88349.9008 -52958.2587 308.8136 -12080.2031 148.7782 456571.7710 -11.5972 -11.1447 SMD 2729900 -16.9315 -7.36613 -22.0798 0 -0 55.1518 PRESSURE: 2729900 -12161.9 -441.509 -126.542 -441.509 -12120.7 -162.11 -113.942 -162.324 -13906.7 GPRESSURE: 2729900 59.2166 -308.983 -92.6723 -288.395 204.541 -320.588 91.1388 -298.075 -1550.01 PRESSAVG: 2729900 646.538 -30.422 144.576 -30.422 584.005 7.42752 158.766 11.711 -1154.07 GPRESSAVG: 2729900 640.835 -39.084 140.641 -34.5282 579.67 8.89224 159.097 20.5061 -1153.28 ENERGY: 2729900 6448.4756 12225.9082 4969.3564 250.8666 -113492.7449 1061.3080 2.1865 0.0000 35427.0488 -53107.5948 310.3898 -88534.6436 -52924.9036 310.0648 -12729.7628 -428.7514 456582.5977 25.4897 22.4099 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2730000 -16.6976 -7.42922 -21.9606 0 -0 13.4085 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2730000 -11439.5 -325.398 -206.402 -325.398 -11678.5 -29.7994 -189.734 -25.4432 -13380.8 GPRESSURE: 2730000 857.065 -238.11 -76.4537 -200.523 652.041 -27.1718 -79.8593 -91.923 -1235.14 PRESSAVG: 2730000 647.43 -107.5 46.0044 -107.5 552.033 -44.9407 58.2549 -42.335 -1225.22 GPRESSAVG: 2730000 649.588 -106.087 41.3262 -111.012 553.986 -46.2355 68.3274 -48.9279 -1226.55 TIMING: 2730000 CPU: 33731.8, 0.0228718/step Wall: 33731.8, 0.0228718/step, 28.774 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730000 6444.6148 12370.7144 5022.0772 245.9897 -113564.6929 1297.6192 1.6320 0.0000 35181.5052 -53000.5404 308.2385 -88182.0456 -52817.1716 309.5800 -12166.2883 91.3219 455890.4800 -8.5872 -7.6573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2730000 WRITING COORDINATES TO DCD FILE AT STEP 2730000 WRITING COORDINATES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART VELOCITIES SMD 2730100 -16.3697 -7.50878 -22.0088 0 -0 29.8022 PRESSURE: 2730100 -11971.3 -354.879 -71.0801 -354.879 -11953.2 -408.924 -53.7255 -397.039 -13357.6 GPRESSURE: 2730100 250.324 -87.0026 -77.1165 -146.486 323.127 -479.295 -202.153 -285.206 -1365.16 PRESSAVG: 2730100 643.294 -28.412 36.6762 -28.412 534.71 -64.3387 54.6411 -54.7585 -1216.7 GPRESSAVG: 2730100 646.972 -24.8539 46.3788 -29.5681 527.083 -55.9625 50.4033 -56.7404 -1220.17 ENERGY: 2730100 6499.5635 12261.9299 5019.3776 246.8421 -113229.4286 1149.7922 1.5758 0.0000 35135.2700 -52915.0775 307.8334 -88050.3475 -52731.8319 309.5256 -12427.3744 -263.9019 457610.4106 -12.8987 -15.3727 SMD 2730200 -16.4683 -7.86457 -21.71 0 0 -74.3441 PRESSURE: 2730200 -11127.8 44.0682 193.245 44.0682 -11357.8 -357.043 208.941 -348.749 -13362.9 GPRESSURE: 2730200 753.104 63.5155 -118.069 57.5787 639.493 -290.439 -147.23 -228.882 -1362.27 PRESSAVG: 2730200 769.579 101.825 128.392 101.825 521.394 -137.288 146.283 -127.991 -1209.59 GPRESSAVG: 2730200 777.144 100.489 117.59 97.9237 521.423 -144.57 127.698 -126.037 -1211.12 ENERGY: 2730200 6312.2227 12217.6713 4984.7290 249.9021 -113218.9801 1158.6447 0.9747 0.0000 35397.0455 -52897.7901 310.1269 -88294.8356 -52709.5438 309.1364 -11949.4892 10.1105 456519.4584 27.1282 29.1501 SMD 2730300 -16.6029 -7.9245 -22.0062 0 -0 28.2174 PRESSURE: 2730300 -11176 123.113 357.096 123.113 -11579.4 -184.043 374.387 -172.705 -13120.5 GPRESSURE: 2730300 825.906 128.215 209.336 -75.0563 611.251 -171.183 129.257 -169.929 -995.487 PRESSAVG: 2730300 740.949 1.75201 7.09863 1.75201 441.878 -31.6211 22.8391 -22.1497 -1198.05 GPRESSAVG: 2730300 735.419 0.56023 24.5807 0.688776 441.637 -32.6695 22.8377 -21.7066 -1190.34 ENERGY: 2730300 6441.5089 12287.1410 5015.7443 272.4950 -113590.8236 1353.1805 1.5076 0.0000 35264.1193 -52955.1269 308.9623 -88219.2462 -52771.0505 309.6958 -11958.6051 147.2233 455774.1105 -5.0740 -4.4274 SMD 2730400 -16.445 -7.84032 -21.9932 0 -0 23.3458 PRESSURE: 2730400 -11425.5 -35.4664 118.626 -35.4664 -11358.2 -106.009 139.436 -105.75 -13214.7 GPRESSURE: 2730400 777.025 -77.1666 38.1689 -120.344 893.318 -181.822 -56.4269 -158.3 -1096.04 PRESSAVG: 2730400 762.215 9.29236 139.763 9.29236 449.265 -92.9802 159.558 -89.5188 -1219.28 GPRESSAVG: 2730400 759.433 12.4418 142.652 16.4254 453.986 -93.7911 174.065 -78.3618 -1221.24 ENERGY: 2730400 6337.7469 12250.9839 4984.4444 257.7477 -113241.4915 1288.9370 2.2566 0.0000 35173.3340 -52946.0411 308.1669 -88119.3751 -52758.0926 309.2211 -11999.4467 191.4328 457492.6812 -2.6010 -2.6062 SMD 2730500 -16.5797 -8.05084 -21.8173 0 0 -38.0938 PRESSURE: 2730500 -11423.8 296.861 64.9691 296.861 -11418.8 -295.488 76.3509 -290.367 -13176.1 GPRESSURE: 2730500 895.681 189.311 242.162 223.035 724.97 -211.035 206.822 -210.16 -1076.3 PRESSAVG: 2730500 796.049 18.513 271.49 18.513 521.578 -145.883 288.368 -145.179 -1311.2 GPRESSAVG: 2730500 794.5 23.0714 260.084 7.18873 526.254 -141.22 289.928 -150.986 -1317.17 ENERGY: 2730500 6399.2040 12320.2270 5012.9234 226.4197 -113530.1434 1331.1569 0.7859 0.0000 35276.1682 -52963.2583 309.0678 -88239.4264 -52783.9638 309.5696 -12006.2548 181.4492 457271.6408 2.1440 1.1960 SMD 2730600 -16.7049 -8.0697 -22.1704 0 -0 84.2047 PRESSURE: 2730600 -11546.8 138.187 213.458 138.187 -11458.3 -884.17 216.433 -878.676 -13969.7 GPRESSURE: 2730600 599.185 -83.2352 186.048 -85.9593 674.672 -501.453 171.081 -362.403 -1732.84 PRESSAVG: 2730600 767.777 -4.34167 65.0155 -4.34167 521.871 -221.583 74.8856 -216.379 -1305.19 GPRESSAVG: 2730600 768.561 -10.9968 66.9106 9.21849 509.119 -216.322 66.3809 -206.259 -1295.59 ENERGY: 2730600 6388.7370 12341.0598 5037.1111 250.1673 -113548.9377 1334.4652 1.7964 0.0000 35272.6097 -52922.9910 309.0367 -88195.6007 -52735.1637 308.8921 -12324.9454 -152.9948 457704.3842 -5.1791 -5.9701 SMD 2730700 -17.2654 -7.8776 -22.1242 0 -0 67.8218 PRESSURE: 2730700 -11325.7 138.445 -93.0914 138.445 -11779.2 -596.706 -92.3016 -591.158 -13038.7 GPRESSURE: 2730700 681.297 18.5817 -113.831 35.2704 596.028 -226.376 -223.775 -495.448 -1133.46 PRESSAVG: 2730700 624.849 53.7876 119.455 53.7876 514.372 -233.401 119.163 -231.139 -1137.11 GPRESSAVG: 2730700 620.647 53.344 116.678 40.5952 522.288 -234.513 120.194 -231.417 -1136.61 ENERGY: 2730700 6436.8945 12130.2018 5045.8340 249.2645 -113643.3812 1392.7471 0.6857 0.0000 35417.2229 -52970.5308 310.3037 -88387.7537 -52782.0195 309.8966 -12047.8885 47.9550 458164.3357 0.7031 2.1069 SMD 2730800 -17.6134 -7.63841 -22.2926 0 -0 125.967 PRESSURE: 2730800 -11855.3 196.161 -196.477 196.161 -11495.8 5.42715 -190.388 4.55252 -13061 GPRESSURE: 2730800 362.066 269.848 -175.354 198.056 567.644 -41.9291 -162.028 179.177 -1393.73 PRESSAVG: 2730800 711.753 18.3416 22.3015 18.3416 525.774 -114.479 25.4639 -114.789 -1188.37 GPRESSAVG: 2730800 721.317 20.8395 25.4 25.7451 523.143 -121.735 26.2541 -125.829 -1196.4 ENERGY: 2730800 6431.8111 12194.2715 4998.6578 249.5771 -113303.0533 1126.0042 1.8823 0.0000 35270.1111 -53030.7382 309.0148 -88300.8493 -52847.0151 309.6799 -12137.3584 -154.6736 458440.1481 16.3866 16.0198 SMD 2730900 -17.7777 -7.69754 -21.7821 0 0 -51.7336 PRESSURE: 2730900 -10710.8 6.52115 8.13568 6.52115 -11670.4 -260.022 16.7958 -265.768 -13567.1 GPRESSURE: 2730900 1213.04 147.615 95.3672 223.878 812.488 98.2538 46.4599 -136.634 -1376.67 PRESSAVG: 2730900 655.581 -8.95639 -11.9336 -8.95639 546.325 -52.8596 -6.20689 -56.103 -1217.88 GPRESSAVG: 2730900 650.207 0.98464 -13.7223 -12.138 542.552 -52.6955 -0.374912 -59.2192 -1211.99 ENERGY: 2730900 6315.9274 12275.8553 5009.7243 239.2266 -113552.7069 1509.3281 0.9115 0.0000 35278.3797 -52923.3541 309.0872 -88201.7338 -52731.1271 309.6744 -11982.7554 216.2885 456501.0703 -5.3259 -6.4106 SMD 2731000 -18.1787 -7.38038 -21.8949 0 0 -12.8979 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2731000 -11421.9 -444.067 42.7623 -444.067 -12094.6 -301.009 49.6945 -303.88 -13677 GPRESSURE: 2731000 911.509 -37.2379 225.633 63.6988 412.068 -50.3648 303.31 -63.4038 -1302.15 PRESSAVG: 2731000 816.55 -50.9803 91.7416 -50.9803 384.327 27.2022 100.658 25.8613 -1250.17 GPRESSAVG: 2731000 818.284 -52.4759 88.0949 -48.4678 384.003 25.6628 98.2548 24.1735 -1246.53 TIMING: 2731000 CPU: 33754.6, 0.0228859/step Wall: 33754.6, 0.0228859/step, 28.7853 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2731000 6400.6885 12240.8247 5002.2929 253.1720 -113453.0938 1308.6131 1.2775 0.0000 35192.5446 -53053.6806 308.3352 -88246.2252 -52874.8222 309.8601 -12397.8473 7.1411 455460.5464 -16.4326 -14.7487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2731000 WRITING COORDINATES TO DCD FILE AT STEP 2731000 WRITING COORDINATES TO RESTART FILE AT STEP 2731000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2731000 FINISHED WRITING RESTART VELOCITIES SMD 2731100 -17.8869 -6.93074 -21.7173 0 0 -74.9164 PRESSURE: 2731100 -10863.5 -348.737 -64.052 -348.737 -11411.9 93.2081 -56.0738 91.8612 -13384.6 GPRESSURE: 2731100 1162.24 -28.216 -47.6988 43.2046 659.682 -31.7924 79.2289 -19.2516 -958.087 PRESSAVG: 2731100 704.707 -59.286 91.8803 -59.286 470.597 -69.392 100.516 -68.5577 -1163.5 GPRESSAVG: 2731100 701.09 -66.4271 94.3961 -58.5581 469.989 -70.3712 97.653 -59.5032 -1168.36 ENERGY: 2731100 6426.3637 12183.9875 4992.8786 231.7022 -113385.3612 1201.4125 1.8419 0.0000 35351.3474 -52995.8273 309.7265 -88347.1748 -52810.5089 308.9312 -11886.6615 287.9457 456355.3849 3.9362 0.9064 SMD 2731200 -17.7992 -6.89678 -22.233 0 -0 103.875 PRESSURE: 2731200 -11742.6 -249.491 452.522 -249.491 -11852.7 298.198 453.301 296.564 -13897.2 GPRESSURE: 2731200 487.062 4.05807 280.515 2.9227 57.455 151.696 384.926 166.797 -1931.02 PRESSAVG: 2731200 751.727 91.2288 74.6659 91.2288 419.916 -11.6306 78.316 -14.5552 -1178.65 GPRESSAVG: 2731200 752.23 98.506 69.533 79.5668 418.583 -1.8136 80.9101 -25.8983 -1177.93 ENERGY: 2731200 6442.3618 12338.4031 5008.9583 243.8909 -113529.5556 1174.6731 0.5127 0.0000 35400.7896 -52919.9660 310.1597 -88320.7556 -52732.6621 309.9659 -12497.5077 -462.1680 455629.5839 -2.3341 -2.3735 LDB: ============= START OF LOAD BALANCING ============== 33766.9 LDB: ============== END OF LOAD BALANCING =============== 33766.9 SMD 2731300 -17.6734 -7.0492 -22.1304 0 -0 67.885 PRESSURE: 2731300 -10832.6 -412.212 144.888 -412.212 -11855.6 -45.6494 144.937 -44.1552 -13026 GPRESSURE: 2731300 1279.57 -162.099 107.697 -237.298 372.88 89.7054 65.7822 61.167 -1017.42 PRESSAVG: 2731300 825.78 -2.86647 36.8382 -2.86647 523.295 -85.7482 35.3686 -82.8502 -1367.93 GPRESSAVG: 2731300 823.656 -14.3154 37.7641 4.17868 531.685 -88.2837 30.3639 -78.8583 -1372.98 ENERGY: 2731300 6407.6765 12341.3677 5023.8928 248.7461 -113409.2712 1197.1244 0.8134 0.0000 35250.2435 -52939.4068 308.8407 -88189.6502 -52750.3596 309.5365 -11904.7194 211.6744 455769.5095 -6.2861 -5.8796 LDB: ============= START OF LOAD BALANCING ============== 33769.2 LDB: TIME 33769.2 LOAD: AVG 1.51092 MAX 1.55806 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22903 LDB: TIME 33769.2 LOAD: AVG 1.51092 MAX 1.55806 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22903 LDB: ============== END OF LOAD BALANCING =============== 33769.2 SMD 2731400 -17.7332 -7.17243 -21.9933 0 -0 19.9226 PRESSURE: 2731400 -11291.5 81.1667 75.6983 81.1667 -12311.6 7.25895 77.3326 10.9574 -13826.4 GPRESSURE: 2731400 698.52 173.917 -56.2664 129.446 -29.271 -38.3189 166.118 3.98651 -1850.21 PRESSAVG: 2731400 805.232 81.0226 -37.7307 81.0226 468.139 0.393641 -35.7559 -0.566245 -1277.58 GPRESSAVG: 2731400 806.198 78.203 -25.578 87.4783 468.366 5.75256 -36.7799 9.27789 -1274.54 ENERGY: 2731400 6527.0543 12237.0442 4997.1722 236.4084 -113186.2080 1028.0041 0.9896 0.0000 35123.0606 -53036.4746 307.7264 -88159.5352 -52854.3921 310.2267 -12476.4988 -393.6534 455988.5993 -1.4036 0.0078 SMD 2731500 -17.9568 -6.91176 -21.9699 0 -0 11.4374 PRESSURE: 2731500 -11019.1 -28.218 13.4058 -28.218 -11843.7 409.295 16.1998 419.026 -12925.4 GPRESSURE: 2731500 992.34 91.4557 1.20158 -131.48 539.884 418.832 168.57 207.357 -798.522 PRESSAVG: 2731500 755.384 -3.0642 -18.5409 -3.0642 434.505 104.227 -17.1401 109.519 -1201.55 GPRESSAVG: 2731500 755.857 4.7287 -14.9237 -6.55134 435.603 80.9014 -5.36193 105.691 -1200.27 ENERGY: 2731500 6449.9825 12339.1260 5006.8360 245.8554 -113380.8792 1150.4257 0.7456 0.0000 35207.4242 -52980.4838 308.4656 -88187.9080 -52798.7070 309.1946 -11929.3995 244.5676 456662.5665 -3.8875 -2.9370 SMD 2731600 -18.3462 -7.12785 -21.7475 0 0 -66.1667 PRESSURE: 2731600 -12049.8 15.8904 -69.9658 15.8904 -12462.6 -312.672 -65.7809 -309.216 -13985.1 GPRESSURE: 2731600 428.102 -96.6271 -99.0994 -72.9054 146.477 -99.0397 84.1929 -103.472 -1657.53 PRESSAVG: 2731600 659.28 93.4342 -168.766 93.4342 429.945 51.0285 -165.034 59.2508 -1210.43 GPRESSAVG: 2731600 674.599 88.4303 -171.924 86.4251 431.453 58.1131 -163.036 48.0218 -1208.99 ENERGY: 2731600 6403.7009 12217.2678 5044.4601 254.9960 -113505.9182 1180.9000 0.8380 0.0000 35395.2530 -53008.5024 310.1112 -88403.7553 -52819.1973 309.4597 -12832.4768 -360.9850 456336.0350 -40.4009 -34.3139 SMD 2731700 -18.1979 -7.3304 -21.8699 0 0 -24.0207 PRESSURE: 2731700 -11526.6 130.381 -53.4407 130.381 -11769.9 -306.359 -54.01 -319.144 -13659.1 GPRESSURE: 2731700 731.423 71.6581 -13.6415 158.646 703.754 -271.483 72.4031 -176.365 -1529.75 PRESSAVG: 2731700 715.948 47.4006 -126.151 47.4006 570.556 45.6859 -124.968 40.6444 -1251.04 GPRESSAVG: 2731700 701.041 49.2189 -124.499 49.2371 566.564 52.3145 -130.485 48.8138 -1248.78 ENERGY: 2731700 6574.1617 12336.6361 5072.1607 239.0358 -113459.6762 1181.9589 1.8984 0.0000 35137.0902 -52916.7344 307.8493 -88053.8246 -52741.0235 310.2580 -12318.5547 -31.5237 455990.3324 11.8219 6.2750 SMD 2731800 -17.2633 -7.44058 -22.1107 0 -0 59.29 PRESSURE: 2731800 -11523.6 -131.3 -466.995 -131.3 -11629.2 -190.139 -468.4 -204.025 -12529.2 GPRESSURE: 2731800 779.712 -102.184 -320.756 -23.8629 923.758 -260.678 -267.977 -120.294 -604.223 PRESSAVG: 2731800 771.484 24.1867 -2.13202 24.1867 486.697 30.001 -3.29785 17.4248 -1330.44 GPRESSAVG: 2731800 771.17 35.027 -6.07628 20.7527 488.353 39.5734 -1.51374 4.09101 -1344.28 ENERGY: 2731800 6337.4714 12165.2736 5056.5810 265.3331 -113697.2582 1505.1343 1.0541 0.0000 35437.6097 -52928.8009 310.4823 -88366.4106 -52736.9677 309.1866 -11894.0295 366.4158 455681.1746 -24.0872 -28.2536 SMD 2731900 -16.4281 -7.59323 -21.8839 0 0 -19.8288 PRESSURE: 2731900 -11554.3 161.315 -327.99 161.315 -11972.5 280.576 -331.578 276.951 -13336.6 GPRESSURE: 2731900 671.315 128.016 -251.309 21.5188 386.446 106.012 66.1167 101.415 -1420.23 PRESSAVG: 2731900 682.861 26.8362 2.89554 26.8362 643.827 2.13358 0.387477 -10.0659 -1330.63 GPRESSAVG: 2731900 687.384 18.5368 4.77613 32.9244 648.548 -9.0531 0.165484 -1.7122 -1326.05 ENERGY: 2731900 6433.6412 12301.5597 5073.3708 251.5630 -113531.4768 1255.7907 0.9022 0.0000 35378.3238 -52836.3254 309.9629 -88214.6492 -52641.9237 309.6642 -12287.8073 -120.8227 456577.1250 -1.3126 3.2926 SMD 2732000 -16.1732 -7.77305 -21.6736 0 0 -93.2534 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2732000 -11679.7 -41.87 -373.106 -41.87 -11372.2 174.06 -376.671 178.036 -12845.7 GPRESSURE: 2732000 763.374 -80.3735 -336.302 -57.4818 829.461 13.7648 -77.6017 15.5185 -1128.9 PRESSAVG: 2732000 744.268 -9.07598 -26.3612 -9.07598 558.299 64.5585 -29.8563 64.4712 -1223.03 GPRESSAVG: 2732000 742.5 -9.17307 -29.42 -6.67304 546.843 56.9846 -29.7128 69.5897 -1218.84 TIMING: 2732000 CPU: 33777.6, 0.0229842/step Wall: 33777.6, 0.0229842/step, 28.9027 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2732000 6460.9178 12179.3782 5124.9521 267.9178 -113052.9127 1097.4182 1.0541 0.0000 35010.2393 -52911.0352 306.7379 -87921.2745 -52726.4904 308.8711 -11965.8733 154.6455 456382.6874 26.5118 23.5005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2732000 WRITING COORDINATES TO DCD FILE AT STEP 2732000 WRITING COORDINATES TO RESTART FILE AT STEP 2732000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2732000 FINISHED WRITING RESTART VELOCITIES SMD 2732100 -16.4009 -7.1526 -21.804 0 0 -48.297 PRESSURE: 2732100 -10775.2 -391.608 157.06 -391.608 -11436.3 325.581 151.374 322.374 -12941.7 GPRESSURE: 2732100 1073.41 -239.856 274.13 -194.505 692.343 309.132 154.579 258.492 -900.453 PRESSAVG: 2732100 681.562 -57.3198 109.293 -57.3198 385.009 34.5332 103.368 34.9256 -1173.81 GPRESSAVG: 2732100 674.331 -45.115 102.846 -51.4395 382.997 41.9569 106.077 37.1089 -1170.49 ENERGY: 2732100 6385.5110 12223.7350 5024.5392 238.2268 -112975.6802 1038.6502 1.1720 0.0000 35094.6479 -52969.1982 307.4775 -88063.8461 -52781.6302 308.3884 -11717.7297 288.4341 456391.1894 -35.7462 -37.7191 SMD 2732200 -17.035 -7.294 -21.7746 0 0 -58.8424 PRESSURE: 2732200 -11311.8 -99.8562 -161.936 -99.8562 -12063.1 423.011 -173.177 418.242 -13185.6 GPRESSURE: 2732200 787.345 -103.45 102.622 -60.934 295.877 261.296 290.668 169.749 -1121.81 PRESSAVG: 2732200 742.882 -97.856 -56.4348 -97.856 368.411 11.6785 -63.9554 9.03469 -1098.56 GPRESSAVG: 2732200 744.879 -104.368 -47.0925 -107.393 376.1 9.46434 -69.7507 9.8193 -1093.75 ENERGY: 2732200 6445.3199 12136.9942 4998.7467 234.2800 -113376.3183 1019.5693 1.2470 0.0000 35487.8386 -53052.3226 310.9224 -88540.1612 -52865.7955 309.2745 -12186.8177 -12.8619 456495.5859 4.2447 9.0766 SMD 2732300 -17.6904 -7.20412 -22.072 0 -0 44.1126 PRESSURE: 2732300 -11272.3 -446.428 -26.2507 -446.428 -12008.3 61.7089 -34.6588 56.9579 -13398 GPRESSURE: 2732300 911.999 -273.447 -93.4082 -235.066 364.355 -13.0989 27.8702 44.3079 -1074.56 PRESSAVG: 2732300 704.163 -42.2122 67.2916 -42.2122 438.8 58.3267 54.9769 49.0142 -1103.4 GPRESSAVG: 2732300 709.627 -39.4675 57.2926 -42.9296 445.253 64.5512 56.0462 44.4819 -1109.35 ENERGY: 2732300 6394.7180 12190.2878 5026.9998 245.4479 -113655.3327 1311.3324 0.8484 0.0000 35314.1660 -53171.5323 309.4008 -88485.6984 -52982.1535 308.6316 -12226.2342 67.2632 456717.7947 13.1883 15.1755 SMD 2732400 -17.4961 -7.33653 -22.1345 0 -0 65.4808 PRESSURE: 2732400 -11540.8 -292.987 -230.633 -292.987 -12098.9 304.681 -233.951 310.389 -14077.7 GPRESSURE: 2732400 647.72 -198.84 -256.066 -67.4858 161.717 267.734 -131.672 172.277 -1769.19 PRESSAVG: 2732400 792.456 -84.1266 -94.8185 -84.1266 506.296 8.19382 -101.567 8.52687 -1359.57 GPRESSAVG: 2732400 789.835 -94.7354 -88.9038 -72.8182 504.574 -3.52352 -101.305 3.91436 -1361.31 ENERGY: 2732400 6431.0896 12340.9864 5037.3860 240.7808 -113404.7181 1192.8422 0.3943 0.0000 35081.7159 -53079.5229 307.3642 -88161.2388 -52893.2155 309.4596 -12572.4986 -319.9172 457035.9769 -20.2711 -22.3013 SMD 2732500 -18.0099 -7.56352 -22.1874 0 -0 83.5308 PRESSURE: 2732500 -11541.9 6.4022 -201.268 6.4022 -11991.6 322.19 -204.184 327.252 -13695.5 GPRESSURE: 2732500 686.281 84.7399 -166.728 55.5703 332.78 -7.90884 -248.107 150.75 -1243.19 PRESSAVG: 2732500 792.65 -60.8701 -42.8299 -60.8701 592.77 63.0066 -46.3951 68.057 -1308.86 GPRESSAVG: 2732500 798.197 -51.8245 -49.6799 -61.7313 594.371 65.1065 -50.7535 72.9539 -1296.63 ENERGY: 2732500 6333.8943 12299.9976 5007.3181 236.4670 -113441.4596 1240.8219 0.3097 0.0000 35157.6484 -53165.0027 308.0294 -88322.6511 -52977.0793 308.9922 -12409.6799 -74.7099 457270.9481 25.5190 31.9786 SMD 2732600 -18.2351 -7.26989 -21.9653 0 -0 6.02539 PRESSURE: 2732600 -11616.3 283.082 178.703 283.082 -12072.2 408.915 171.792 403.616 -13438.5 GPRESSURE: 2732600 276.302 8.69632 25.6351 114.385 42.4857 183.638 196.253 140.753 -1595.67 PRESSAVG: 2732600 681.748 -31.6281 -14.9153 -31.6281 504.761 144.86 -20.1564 143.064 -1176.74 GPRESSAVG: 2732600 677.525 -31.7004 -17.7706 -36.7048 493.232 154.288 -23.7287 136.389 -1183.5 ENERGY: 2732600 6361.8099 12331.7477 4946.9034 256.1782 -113155.0627 985.9806 0.8374 0.0000 35012.2993 -53259.3063 306.7560 -88271.6056 -53077.4324 308.8903 -12375.6830 -425.6273 458325.0928 3.2570 -4.2468 SMD 2732700 -18.1823 -6.72668 -21.9706 0 -0 7.50747 PRESSURE: 2732700 -11628.5 -166.77 -240.094 -166.77 -11194.9 527.306 -246.405 514.133 -13357.7 GPRESSURE: 2732700 946.125 -171.672 -26.6978 -81.3595 1181.62 106.501 -83.8809 228.464 -873.549 PRESSAVG: 2732700 641.023 -5.37999 -96.7094 -5.37999 486.526 64.3404 -102.085 57.7438 -1131.75 GPRESSAVG: 2732700 638.422 -11.844 -92.0949 -10.3352 491.277 58.906 -83.4963 58.6382 -1137.28 ENERGY: 2732700 6466.7515 12230.5011 4961.0080 253.5543 -113745.7900 1584.8218 0.6000 0.0000 34983.1567 -53265.3965 306.5007 -88248.5533 -53090.6160 308.5100 -12060.3757 418.0643 456023.5870 -1.4003 -2.5254 SMD 2732800 -18.0092 -6.9412 -21.6039 0 0 -120.218 PRESSURE: 2732800 -11501.1 -112.037 -233.12 -112.037 -11550.3 249.638 -232.707 230.708 -13279.5 GPRESSURE: 2732800 561.564 53.2896 -14.9024 81.4639 405.686 -50.9015 -15.321 21.562 -1457.25 PRESSAVG: 2732800 680.926 -44.2091 -103.432 -44.2091 551.293 99.426 -104.424 84.6334 -1117.53 GPRESSAVG: 2732800 679.984 -28.4393 -102.232 -52.737 560.547 104.294 -109.331 82.6899 -1121.62 ENERGY: 2732800 6427.5660 12296.6100 4947.1939 252.0976 -113254.7347 949.5747 0.8593 0.0000 35047.0940 -53333.7392 307.0608 -88380.8332 -53150.4646 308.6151 -12110.3062 -163.3336 457229.5132 38.2283 39.6376 SMD 2732900 -17.9232 -6.88075 -21.6648 0 0 -99.4324 PRESSURE: 2732900 -11646.7 22.4967 -267.526 22.4967 -12028.4 180.536 -259.27 159.614 -13708.7 GPRESSURE: 2732900 595.21 0.749104 -198.115 -116.693 228.691 132.702 -123.239 224.951 -1703.4 PRESSAVG: 2732900 568.258 20.5207 -3.13859 20.5207 594.426 44.6867 1.20053 24.9417 -1181.82 GPRESSAVG: 2732900 573.047 4.69997 -3.74565 36.5886 586.357 40.5307 -5.73719 23.7694 -1180.13 ENERGY: 2732900 6454.3983 12212.8230 5017.4355 233.9470 -113690.6986 1250.5848 1.2919 0.0000 35310.0830 -53210.1351 309.3650 -88520.2181 -53025.5766 308.2960 -12461.2593 -293.1664 456387.0356 -6.3790 -6.9094 SMD 2733000 -17.7742 -6.48725 -21.9758 0 -0 8.25996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2733000 -11830.9 -208.811 56.9526 -208.811 -12060.5 -7.33461 63.8516 -11.4684 -13156.8 GPRESSURE: 2733000 776.633 -167.399 224.269 -66.4875 679.221 63.0577 88.8172 -71.4198 -901.909 PRESSAVG: 2733000 614.148 19.6082 2.6056 19.6082 626.372 69.1579 9.27948 57.3923 -1248.74 GPRESSAVG: 2733000 614.103 19.321 10.8472 7.76323 630.786 75.3271 9.73551 54.7117 -1245.26 TIMING: 2733000 CPU: 33800.6, 0.0229735/step Wall: 33800.6, 0.0229735/step, 28.8828 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2733000 6391.0971 12207.6322 4983.4895 233.4890 -113778.6259 1504.3813 0.7278 0.0000 35276.9470 -53180.8621 309.0747 -88457.8090 -53002.6815 309.6510 -12349.3706 184.6481 455629.3513 -2.7413 -0.1233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2733000 WRITING COORDINATES TO DCD FILE AT STEP 2733000 WRITING COORDINATES TO RESTART FILE AT STEP 2733000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2733000 FINISHED WRITING RESTART VELOCITIES SMD 2733100 -17.5166 -6.66386 -22.1792 0 -0 78.5915 PRESSURE: 2733100 -11818.7 51.6387 -109.623 51.6387 -11380.2 -121.004 -98.7363 -126.502 -13805 GPRESSURE: 2733100 457.524 5.67491 141.023 -23.2695 720.086 127.395 -41.7689 -10.0193 -1484.95 PRESSAVG: 2733100 624.064 83.8673 8.46741 83.8673 658.664 133.311 14.9343 130.242 -1260.67 GPRESSAVG: 2733100 623.012 86.4062 11.4631 96.3506 657.223 124.192 15.3383 138.338 -1258.61 ENERGY: 2733100 6413.6461 12227.3560 4961.0786 243.5766 -113289.9319 1060.4559 1.2339 0.0000 35106.5594 -53276.0254 307.5818 -88382.5847 -53096.8773 307.6583 -12334.6583 -102.4465 457277.8527 7.3520 7.2088 SMD 2733200 -17.4565 -6.94581 -21.8938 0 0 -20.907 PRESSURE: 2733200 -11673.5 141.631 -114.253 141.631 -11271.8 277.141 -98.3434 276.788 -13532.6 GPRESSURE: 2733200 687.087 225.602 56.1876 -7.82335 912.194 173.058 2.00013 230.493 -1190.49 PRESSAVG: 2733200 724.335 39.5822 -150.028 39.5822 605.415 82.1764 -136.681 78.284 -1284.26 GPRESSAVG: 2733200 724.416 35.2989 -160.781 32.8375 606.369 73.4981 -137.802 84.3688 -1281.44 ENERGY: 2733200 6393.0894 12297.0549 4971.8012 240.3004 -113306.2085 1060.6915 1.2945 0.0000 35034.7818 -53307.1947 306.9530 -88341.9766 -53123.7707 308.0224 -12159.3186 136.2627 456727.8405 15.1636 16.4469 SMD 2733300 -17.1171 -7.18261 -21.9015 0 0 -18.5828 PRESSURE: 2733300 -11589.2 227.271 -346.711 227.271 -11844.3 187.162 -330.513 193.099 -13846.4 GPRESSURE: 2733300 738.648 133.326 -275.371 198.366 401.627 199.637 -67.2193 176.447 -1461.21 PRESSAVG: 2733300 574.034 -29.7942 -42.319 -29.7942 626.821 47.4666 -27.4811 51.5276 -1259.94 GPRESSAVG: 2733300 569.001 -20.1074 -38.32 -25.8791 621.979 60.9046 -28.803 41.6831 -1260.69 ENERGY: 2733300 6378.0461 12299.6522 4985.4315 245.2162 -113385.8039 1210.6869 1.0781 0.0000 34985.9731 -53279.7197 306.5253 -88265.6928 -53103.6322 308.2942 -12426.6331 -106.9792 456525.7040 -19.6951 -23.2354 SMD 2733400 -17.0247 -7.31282 -22.2277 0 -0 94.3727 PRESSURE: 2733400 -11789.4 -164.548 -58.6703 -164.548 -11508.6 61.8967 -48.7177 70.9065 -13245.2 GPRESSURE: 2733400 449.43 -101.558 -32.9005 -83.6163 824.655 -10.2533 21.9912 -97.7782 -1032.7 PRESSAVG: 2733400 658.01 17.4511 -7.02791 17.4511 663.58 -22.2362 2.42041 -16.116 -1305.73 GPRESSAVG: 2733400 656.722 9.14441 -8.30113 11.1032 658.485 -19.3578 14.0584 -15.0805 -1302.61 ENERGY: 2733400 6419.1101 12116.0932 4976.4473 231.3272 -113624.2587 1371.8223 0.6970 0.0000 35256.0459 -53252.7157 308.8915 -88508.7616 -53065.2744 308.6643 -12181.0380 80.4608 456172.4347 5.2852 4.1974 SMD 2733500 -16.9854 -7.83133 -22.1137 0 -0 54.434 PRESSURE: 2733500 -11911.1 13.2632 -311.169 13.2632 -11317.8 -168.898 -302.503 -169.781 -13549.2 GPRESSURE: 2733500 269.144 233.355 -132.897 62.5494 455.406 -198.117 -177.386 -42.985 -1231.81 PRESSAVG: 2733500 547.486 -57.6191 -86.9164 -57.6191 655.52 86.1204 -79.3355 88.6999 -1269.27 GPRESSAVG: 2733500 548.902 -45.337 -86.3157 -58.663 658.283 88.9334 -89.5004 97.1592 -1277.88 ENERGY: 2733500 6307.7275 12136.8418 4997.2200 225.5916 -113486.1678 1144.2281 0.4438 0.0000 35388.7318 -53285.3832 310.0541 -88674.1150 -53098.5566 308.8455 -12259.3836 -169.0853 456244.5004 -22.0892 -23.5645 SMD 2733600 -16.896 -7.90566 -22.2076 0 -0 86.7226 PRESSURE: 2733600 -11671 -257.26 44.899 -257.26 -10924.7 -60.7361 51.4756 -56.6495 -13666.7 GPRESSURE: 2733600 649.509 114.645 -55.8817 -17.3835 951.006 122.806 -2.98736 -13.0145 -827.191 PRESSAVG: 2733600 602.05 -121.395 -172.537 -121.395 691.186 53.5517 -163.285 54.8686 -1236.29 GPRESSAVG: 2733600 609.026 -128.802 -178.245 -115.665 687.589 64.7576 -162.49 53.3289 -1230.73 ENERGY: 2733600 6362.5407 12199.3664 5032.8601 259.9843 -113681.3713 1472.4910 0.7795 0.0000 35108.9911 -53244.3583 307.6031 -88353.3493 -53060.8365 308.2762 -12087.4320 257.7748 455748.4989 18.9818 21.9616 SMD 2733700 -16.7864 -7.63674 -22.3477 0 -0 135.027 PRESSURE: 2733700 -11124 -342.574 -111.306 -342.574 -10723.3 45.2958 -106.048 48.123 -14023 GPRESSURE: 2733700 640.605 -357.205 -168.995 -172.849 1060.05 239.887 -333.167 316.119 -1390.38 PRESSAVG: 2733700 677.487 -49.4293 -62.5302 -49.4293 646.346 -21.0323 -56.0986 -14.8903 -1270.62 GPRESSAVG: 2733700 661.026 -48.2521 -52.8313 -50.2758 649.251 -39.5716 -52.5769 -18.1561 -1263.83 ENERGY: 2733700 6274.1306 12372.2974 5030.5992 261.7390 -113444.9219 1247.2479 0.9809 0.0000 35029.5664 -53228.3605 306.9073 -88257.9269 -53039.4748 308.0283 -11956.7793 103.4252 456254.3630 17.7382 15.4809 SMD 2733800 -16.5658 -7.71364 -22.0358 0 -0 26.3352 PRESSURE: 2733800 -11517.1 -178.245 89.7072 -178.245 -11767.2 -21.4378 95.6928 -19.1656 -13183.5 GPRESSURE: 2733800 368.707 -193.955 15.0042 -49.0526 407.663 57.161 -44.9169 -122.976 -1106.15 PRESSAVG: 2733800 538.145 -24.6261 -0.465549 -24.6261 695.31 36.8208 4.97136 37.4154 -1226.59 GPRESSAVG: 2733800 548.216 -31.6828 -7.11198 -20.4273 701.246 39.8292 6.09102 34.8487 -1230.47 ENERGY: 2733800 6328.8738 12147.1727 5051.3791 259.4700 -113115.0932 893.6959 0.6318 0.0000 35138.8333 -53295.0367 307.8646 -88433.8700 -53100.2203 308.0502 -12155.9303 -109.9255 457256.6499 2.2867 6.3299 SMD 2733900 -16.2256 -8.01534 -21.7352 0 0 -78.4371 PRESSURE: 2733900 -11498.3 412.244 99.8961 412.244 -11493 219.354 110.598 223.213 -13832.6 GPRESSURE: 2733900 653.453 282.17 136.615 425.244 665.798 -98.963 -71.6167 173.984 -1279.64 PRESSAVG: 2733900 604.184 35.4052 -25.6203 35.4052 719.709 57.7642 -18.4956 59.7722 -1248.76 GPRESSAVG: 2733900 619.553 46.2395 -15.2619 26.4804 725.927 44.2397 -24.2017 60.7853 -1256.78 ENERGY: 2733900 6372.7825 12260.8648 4999.4644 231.1284 -113560.5142 1343.9057 0.9804 0.0000 35090.5789 -53260.8091 307.4418 -88351.3880 -53072.0201 307.9852 -12274.6313 13.2021 457110.4177 25.0453 29.5656 SMD 2734000 -16.5421 -7.58472 -22.1725 0 -0 73.1183 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2734000 -11770.6 192.829 -131.922 192.829 -11748.9 -216.881 -126.266 -211.665 -13493.6 GPRESSURE: 2734000 509.664 121.247 182.356 168.444 741.557 -208.194 174.294 -139.677 -1289.99 PRESSAVG: 2734000 634.808 123.716 -39.4567 123.716 659.32 17.6373 -30.9362 23.6778 -1309.39 GPRESSAVG: 2734000 632.035 120.001 -48.5797 121.362 650.357 27.0949 -26.9372 23.213 -1306.8 TIMING: 2734000 CPU: 33823.6, 0.0229955/step Wall: 33823.6, 0.0229955/step, 28.904 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2734000 6307.6129 12188.1240 4945.2508 249.3216 -113464.1179 1308.8667 0.9264 0.0000 35236.0015 -53228.0139 308.7159 -88464.0154 -53044.8359 308.1814 -12337.7063 -12.9219 457731.7604 -5.0867 -8.1359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2734000 WRITING COORDINATES TO DCD FILE AT STEP 2734000 WRITING COORDINATES TO RESTART FILE AT STEP 2734000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2734000 FINISHED WRITING RESTART VELOCITIES SMD 2734100 -17.073 -8.05037 -21.6836 0 0 -97.0636 PRESSURE: 2734100 -11977.6 167.776 -389.435 167.776 -11598.8 266.804 -382.772 275.011 -13446.2 GPRESSURE: 2734100 315.735 -53.1107 -114.511 -24.2315 500.381 191.678 -377.113 115.438 -1464.59 PRESSAVG: 2734100 687.502 54.6055 11.4974 54.6055 554.469 89.4499 18.6169 97.189 -1312.69 GPRESSAVG: 2734100 675.063 56.4505 15.9564 64.4207 554.436 87.1019 14.0451 109.759 -1313.88 ENERGY: 2734100 6448.5235 12314.7565 4937.7829 256.7929 -113834.2089 1582.8620 0.9133 0.0000 35048.5054 -53244.0724 307.0732 -88292.5779 -53058.1976 308.1586 -12340.8775 -216.1587 457186.2777 -23.5726 -28.1283 SMD 2734200 -17.0543 -7.81136 -21.8142 0 0 -52.0344 PRESSURE: 2734200 -12154.2 116.834 -130.192 116.834 -11867.6 277.026 -116.815 282.171 -13124.3 GPRESSURE: 2734200 284.751 -12.6573 52.9409 47.5886 484.089 -85.6757 49.4789 -52.3693 -867.98 PRESSAVG: 2734200 703.052 3.12628 -56.7019 3.12628 574.271 143.295 -46.2722 150.564 -1267.13 GPRESSAVG: 2734200 707.376 3.97865 -57.2758 4.12549 572.908 151.956 -46.1662 137.768 -1266.29 ENERGY: 2734200 6314.7974 12258.2050 5008.8164 259.8089 -113581.4219 1384.6847 1.2627 0.0000 35165.5457 -53188.3011 308.0986 -88353.8468 -53002.9871 308.5097 -12382.0387 -33.0467 457659.1263 3.3959 4.6659 SMD 2734300 -16.795 -7.59193 -22.1583 0 -0 67.1436 PRESSURE: 2734300 -11723.1 85.4129 -104.039 85.4129 -11490.4 335.227 -95.5796 335.653 -13084.9 GPRESSURE: 2734300 659.832 59.4728 -105.082 184.105 627.578 186.027 -102.342 307.805 -880.397 PRESSAVG: 2734300 636.693 -27.5409 47.0267 -27.5409 513.833 139.011 58.3938 144.692 -1214.94 GPRESSAVG: 2734300 632.218 -33.3219 36.7173 -25.8692 518.34 131.148 67.2833 141.308 -1211.83 ENERGY: 2734300 6330.9720 12250.0779 4929.1518 256.6735 -113477.2835 1280.6360 1.1659 0.0000 35251.0812 -53177.5252 308.8480 -88428.6064 -52994.6899 308.2270 -12099.4942 135.6708 456469.9831 -21.4710 -20.4221 SMD 2734400 -16.7294 -7.37074 -22.4104 0 -0 154.378 PRESSURE: 2734400 -11647 243.159 -24.9552 243.159 -11208.4 396.565 -25.8451 398.681 -13226.7 GPRESSURE: 2734400 931.668 23.2328 9.2627 74.0692 1071.42 306.588 -111.844 383.315 -950.062 PRESSAVG: 2734400 597.707 54.0117 -37.97 54.0117 708.1 105.914 -34.3388 106.679 -1249.83 GPRESSAVG: 2734400 603.997 56.2095 -38.6141 53.1813 706.747 102.802 -51.8583 115.447 -1252.51 ENERGY: 2734400 6412.9273 12253.7208 4974.1214 252.4911 -113647.4169 1456.0239 0.8525 0.0000 35003.9078 -53293.3722 306.6825 -88297.2800 -53116.8346 308.5075 -12027.3646 351.0082 456020.4354 18.6590 19.4124 SMD 2734500 -16.268 -7.59901 -22.0436 0 -0 26.6223 PRESSURE: 2734500 -12373.3 207.492 -350.867 207.492 -12026.6 209.003 -356.733 208.561 -13981.4 GPRESSURE: 2734500 159.845 156.691 -310.137 19.8803 341.096 -48.3798 -206.716 195.996 -1573.85 PRESSAVG: 2734500 557.281 192.227 -105.421 192.227 628.933 161.386 -107.205 164.745 -1173.32 GPRESSAVG: 2734500 550.069 193.6 -94.1332 192.795 626.461 167.127 -101.351 168.788 -1169.54 ENERGY: 2734500 6422.2874 12189.6851 5029.1747 236.7023 -113446.1070 1183.4559 1.1604 0.0000 35055.3009 -53328.3403 307.1327 -88383.6412 -53140.0821 308.8543 -12793.7242 -357.6380 456971.9645 4.2981 2.3295 SMD 2734600 -16.2024 -7.52342 -21.9709 0 -0 0.999679 PRESSURE: 2734600 -11332.6 39.7182 -264.981 39.7182 -11192.9 270.379 -263.191 258.287 -13141.7 GPRESSURE: 2734600 943.16 -9.83308 -315.175 -121.257 1019.56 206.937 -247.132 22.457 -841.134 PRESSAVG: 2734600 671.508 101.937 -54.8601 101.937 482.366 -14.4006 -56.9809 -20.4529 -1149.06 GPRESSAVG: 2734600 683.711 94.9712 -53.521 94.0236 479.623 -12.1273 -51.9882 -24.1967 -1157.51 ENERGY: 2734600 6341.5199 12273.9535 4989.1146 241.6288 -113874.1757 1519.7089 0.7363 0.0000 35170.9678 -53336.5459 308.1461 -88507.5137 -53154.3417 307.9375 -11889.0374 373.8614 455207.7867 1.6035 1.9410 SMD 2734700 -16.5544 -7.47546 -21.4086 0 0 -194.667 PRESSURE: 2734700 -11690.3 -30.3587 -4.74782 -30.3587 -12249.1 234.07 4.13121 230.576 -13750.7 GPRESSURE: 2734700 290.613 141.045 62.9547 -47.1694 362.158 87.0785 107.893 354.194 -1655.06 PRESSAVG: 2734700 705.007 129.839 -30.0625 129.839 460.574 15.0121 -25.6408 5.41419 -1126.02 GPRESSAVG: 2734700 699.788 137.949 -35.0153 130.816 461.455 12.2195 -29.7403 10.1952 -1126.53 ENERGY: 2734700 6368.3379 12242.4951 4992.1688 242.6367 -113200.0970 1005.5339 0.8268 0.0000 35110.5323 -53237.5656 307.6166 -88348.0979 -53054.3172 308.0024 -12563.3653 -334.0964 457410.3768 13.1867 11.5695 SMD 2734800 -16.7482 -7.55852 -21.2967 0 0 -233.901 PRESSURE: 2734800 -11253.8 297.335 -306.041 297.335 -11717.8 -171.684 -293.844 -179.698 -13003.4 GPRESSURE: 2734800 815.952 180.193 -84.2046 113.13 447.578 -46.0055 -49.3489 -51.6069 -1194.96 PRESSAVG: 2734800 760.736 -2.25996 -126.443 -2.25996 389.382 80.8959 -118.017 76.2781 -1147.52 GPRESSAVG: 2734800 757.771 -12.0703 -127.674 4.45602 390.97 80.673 -110.232 70.9811 -1151.64 ENERGY: 2734800 6302.4745 12202.1859 5022.3213 268.7301 -113164.4505 1100.5066 0.9460 0.0000 35105.2635 -53162.0227 307.5705 -88267.2862 -52975.6018 307.8414 -11991.6395 22.8559 456935.1657 0.8669 -0.9656 SMD 2734900 -16.8141 -7.43699 -21.9855 0 -0 5.05318 PRESSURE: 2734900 -11781.3 -50.6266 -229.203 -50.6266 -11515.9 -208.104 -224.121 -210.468 -12605.5 GPRESSURE: 2734900 619.709 -36.9174 -82.5142 -43.4725 595.921 -5.9148 -82.554 -72.8823 -1003.4 PRESSAVG: 2734900 698.836 64.5281 -33.4208 64.5281 442.892 -39.0634 -22.1188 -44.9626 -1145.35 GPRESSAVG: 2734900 695.515 70.4797 -29.6791 62.6106 436.409 -48.4299 -20.5842 -32.203 -1138.73 ENERGY: 2734900 6343.0961 12280.5551 5004.4902 243.0609 -113509.4518 1366.1386 0.1225 0.0000 35052.6301 -53219.3582 307.1093 -88271.9883 -53033.1403 307.9256 -11967.5753 70.7434 456559.1345 -1.2078 -2.2679 SMD 2735000 -16.9621 -7.34941 -22.3854 0 -0 143.606 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2735000 -11065.9 387.763 -68.1541 387.763 -11957.8 -261.732 -64.0167 -262.518 -13033.6 GPRESSURE: 2735000 1162.54 221.426 -31.8065 62.4594 580.241 -113.608 113.899 -218.858 -1097.7 PRESSAVG: 2735000 696.084 23.5724 -75.4303 23.5724 364.916 37.821 -71.0776 38.0532 -1143.41 GPRESSAVG: 2735000 704.761 24.0333 -76.8924 15.2296 372.272 45.2148 -76.8074 19.4279 -1137.69 TIMING: 2735000 CPU: 33846.5, 0.0229419/step Wall: 33846.5, 0.0229419/step, 28.8304 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2735000 6392.7365 12135.2204 5005.1921 222.3356 -113695.6669 1444.8757 0.7280 0.0000 35283.2409 -53211.3378 309.1298 -88494.5786 -53030.6284 308.3053 -12019.0751 215.0278 456583.0920 -27.4688 -20.2187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2735000 WRITING COORDINATES TO DCD FILE AT STEP 2735000 WRITING COORDINATES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART VELOCITIES SMD 2735100 -16.7112 -7.46171 -21.8041 0 0 -58.6915 PRESSURE: 2735100 -11473.9 161.571 -31.1982 161.571 -11788.9 -64.5461 -26.663 -58.3754 -13535.7 GPRESSURE: 2735100 444.574 86.594 -55.4476 88.9382 398.915 -85.9424 138.344 -34.7558 -1590.92 PRESSAVG: 2735100 693.21 121.803 93.4307 121.803 535.907 -84.3853 95.5856 -81.6386 -1248.09 GPRESSAVG: 2735100 684.304 122.195 98.2544 114.964 534.881 -82.4588 96.2061 -67.9507 -1239.77 ENERGY: 2735100 6296.7683 12258.9290 5031.2140 245.9849 -113516.5351 1266.3601 0.7785 0.0000 35160.9929 -53255.5076 308.0588 -88416.5005 -53071.9705 308.7941 -12266.1459 -249.1429 458053.8286 -6.3236 -6.8625 SMD 2735200 -16.3371 -7.76573 -21.5762 0 0 -138.184 PRESSURE: 2735200 -11210.4 -86.735 -182.639 -86.735 -11931.7 190.502 -176.63 188.191 -13518.9 GPRESSURE: 2735200 869.49 -197.689 -79.4524 -7.18848 400.047 182.571 -94.8277 141.729 -1366.89 PRESSAVG: 2735200 757.362 -38.3074 -14.4504 -38.3074 496.497 -152.54 -8.30228 -150.577 -1266.44 GPRESSAVG: 2735200 764.462 -34.7899 -10.8645 -13.5295 499.306 -154.57 -11.6247 -157.58 -1268.85 ENERGY: 2735200 6458.3135 12295.1918 4998.3451 250.0132 -113623.9802 1270.3158 1.0022 0.0000 35120.6119 -53230.1867 307.7050 -88350.7986 -53039.1298 308.4965 -12220.3579 -32.4528 457072.5685 -4.1944 -1.6946 LDB: ============= START OF LOAD BALANCING ============== 33858.7 LDB: ============== END OF LOAD BALANCING =============== 33858.7 SMD 2735300 -16.199 -7.98567 -21.4885 0 0 -168.992 PRESSURE: 2735300 -11918.6 199.61 -135.387 199.61 -12019 -122.084 -132.869 -119.628 -13791.7 GPRESSURE: 2735300 496.93 112.622 -28.9978 135 286.732 177.781 -88.7987 -105.659 -1459.57 PRESSAVG: 2735300 685.9 78.3406 -36.6181 78.3406 508.473 -11.4358 -31.5591 -5.65639 -1177.19 GPRESSAVG: 2735300 690.197 69.5971 -45.3472 66.807 510.271 -5.57966 -26.1349 -13.1284 -1189.62 ENERGY: 2735300 6348.6409 12248.3145 4963.0956 249.4316 -113657.7700 1298.0357 1.8897 0.0000 35290.1827 -53258.1792 309.1906 -88548.3619 -53064.6654 308.6662 -12576.4325 -225.3009 456463.2157 5.7261 3.6149 LDB: ============= START OF LOAD BALANCING ============== 33861 LDB: TIME 33861 LOAD: AVG 1.5057 MAX 1.54141 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22521 LDB: TIME 33861 LOAD: AVG 1.5057 MAX 1.54141 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22521 LDB: ============== END OF LOAD BALANCING =============== 33861 SMD 2735400 -15.6881 -7.78397 -21.9357 0 0 -14.0091 PRESSURE: 2735400 -11371.1 164.882 8.45602 164.882 -11670.1 -564.475 13.8304 -558.72 -13336.7 GPRESSURE: 2735400 1037.22 67.3143 71.3282 30.613 472.649 -170.89 189.146 -245.835 -925.82 PRESSAVG: 2735400 787.672 54.9898 45.9039 54.9898 503.522 -110.713 50.3349 -107.636 -1247.12 GPRESSAVG: 2735400 778.984 60.1497 41.4046 50.2441 495.676 -117.336 51.1775 -104.086 -1242.98 ENERGY: 2735400 6406.3593 12234.5068 5011.8663 240.4606 -113674.4642 1344.7025 2.4410 0.0000 35123.2260 -53310.9016 307.7279 -88434.1276 -53129.2509 308.6559 -12125.9814 194.6827 456365.8881 14.6921 10.5618 SMD 2735500 -15.6105 -7.4654 -22.038 0 -0 21.1766 PRESSURE: 2735500 -11675.6 533.39 450.787 533.39 -11578.3 -419.267 455.09 -411.65 -13278.5 GPRESSURE: 2735500 404.849 503.597 249.168 429.607 656.777 -236.609 205.608 -227.861 -1232.75 PRESSAVG: 2735500 724.916 95.0748 39.051 95.0748 487.852 -78.1593 45.5761 -69.6087 -1219.14 GPRESSAVG: 2735500 726.066 96.5612 52.162 103.355 485.522 -74.0703 39.0204 -65.1556 -1221.59 ENERGY: 2735500 6411.8559 12435.1017 4993.7179 235.7684 -113533.9890 1229.9435 1.1524 0.0000 34927.6121 -53298.8372 306.0140 -88226.4492 -53120.0876 308.4405 -12177.4930 -57.0404 456946.9753 -2.1249 -3.3340 SMD 2735600 -15.7127 -8.05766 -21.7838 0 0 -67.472 PRESSURE: 2735600 -11077.7 124.299 -113.408 124.299 -11729 -51.0408 -116.388 -46.4728 -12946.8 GPRESSURE: 2735600 939.246 335.105 -75.9086 142.905 644.312 -215.84 -179.852 -94.2807 -807.075 PRESSAVG: 2735600 691.801 144.688 75.8568 144.688 456.083 -68.2656 75.1899 -62.7547 -1123.97 GPRESSAVG: 2735600 696.367 151.17 68.3023 147.899 465.852 -72.2631 68.1892 -64.4876 -1131.34 ENERGY: 2735600 6319.4841 12259.2118 5073.4330 235.5671 -113381.3523 1284.8625 1.3302 0.0000 34940.6847 -53266.7788 306.1285 -88207.4635 -53083.9165 307.7429 -11917.8518 258.8280 455727.7041 7.9717 10.2932 SMD 2735700 -15.646 -8.09101 -21.4096 0 0 -197.81 PRESSURE: 2735700 -11353.1 -231.523 -22.8158 -231.523 -11296.5 226.722 -17.5755 227.577 -13376.8 GPRESSURE: 2735700 826.038 5.549 -154.569 -69.4303 502.551 102.862 -45.909 -38.2285 -1207.81 PRESSAVG: 2735700 704.579 119.683 77.9258 119.683 383.418 38.8304 79.5957 40.9172 -1152.25 GPRESSAVG: 2735700 698.425 122.342 74.6449 121.744 371.949 24.4114 86.4116 37.8205 -1143.23 ENERGY: 2735700 6376.1717 12233.1859 5071.9429 226.9478 -113429.5749 1216.6080 0.8123 0.0000 35107.5693 -53196.3370 307.5907 -88303.9063 -53007.3521 307.9877 -12008.7924 40.2612 456342.4450 -21.4176 -24.2867 SMD 2735800 -15.8379 -7.85852 -21.4544 0 0 -182.606 PRESSURE: 2735800 -11754.6 -139.563 241.97 -139.563 -12094.7 -93.5221 244.343 -90.8616 -13736.1 GPRESSURE: 2735800 319.899 -139.571 69.0092 -110.336 124.16 -179.426 86.1258 -84.3957 -1730.04 PRESSAVG: 2735800 668.843 107.587 153.929 107.587 445.774 59.6369 158.306 59.2791 -1115.4 GPRESSAVG: 2735800 676.749 101.745 155.197 97.2679 447.506 77.8024 173.699 57.3015 -1117.52 ENERGY: 2735800 6450.2077 12153.2801 5071.8628 242.9706 -113797.3017 1381.7706 1.3687 0.0000 35256.0280 -53239.8132 308.8914 -88495.8412 -53055.0403 308.4416 -12528.4622 -428.6611 456113.4812 -0.2609 2.2434 SMD 2735900 -16.0104 -7.67156 -21.9306 0 0 -17.4926 PRESSURE: 2735900 -11032.7 -119.186 499.391 -119.186 -11089.7 -207.531 498.77 -201.003 -12669.5 GPRESSURE: 2735900 1161.95 2.59618 344.984 60.5611 1210.32 -131.342 315.988 -57.9322 -705.489 PRESSAVG: 2735900 742.33 1.90917 42.0555 1.90917 579.355 34.1303 41.9082 35.8289 -1289.2 GPRESSAVG: 2735900 736.587 1.2456 38.5868 1.22246 588.262 35.3072 31.3912 46.8171 -1286.89 ENERGY: 2735900 6328.6612 12211.9300 5087.8544 247.8415 -113644.8529 1434.7292 0.8182 0.0000 35112.5143 -53220.5042 307.6340 -88333.0185 -53033.5548 309.1098 -11597.2810 555.5923 455363.8932 10.8288 12.6543 SMD 2736000 -15.9789 -7.25545 -21.8995 0 0 -28.6727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2736000 -11625.4 -315.809 -305.156 -315.809 -11895 312.459 -301.979 326.569 -13344.5 GPRESSURE: 2736000 682.599 -41.8593 -175.022 -22.4522 334.997 206.299 -66.7476 -7.34094 -1337.25 PRESSAVG: 2736000 704.248 -32.7059 111.693 -32.7059 513.915 13.7418 110.901 23.1665 -1244.29 GPRESSAVG: 2736000 696.861 -30.9647 120.085 -30.872 520.963 15.3269 111.766 20.3055 -1246.17 TIMING: 2736000 CPU: 33869.5, 0.022974/step Wall: 33869.5, 0.022974/step, 28.8643 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2736000 6379.5484 12204.3752 5032.7031 244.9296 -113382.2876 1165.9700 1.2350 0.0000 35085.5449 -53267.9815 307.3977 -88353.5264 -53085.3107 308.4700 -12288.2946 -106.5532 455990.1784 -8.7076 -9.4491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2736000 WRITING COORDINATES TO DCD FILE AT STEP 2736000 WRITING COORDINATES TO RESTART FILE AT STEP 2736000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2736000 FINISHED WRITING RESTART VELOCITIES SMD 2736100 -15.989 -7.06499 -21.6447 0 0 -117.525 PRESSURE: 2736100 -11454.1 -214.361 -28.8394 -214.361 -11968.3 -344.663 -25.8719 -335.486 -13099.4 GPRESSURE: 2736100 690.761 27.1283 192.498 -62.2248 376.903 -232.964 278.045 -25.2911 -963.959 PRESSAVG: 2736100 663.661 -27.1544 98.6141 -27.1544 582.313 174.799 101.829 186.275 -1208.93 GPRESSAVG: 2736100 669.998 -23.2111 97.751 -31.9138 575.53 160.512 104.266 190.287 -1201.59 ENERGY: 2736100 6334.0103 12206.0741 5006.1760 256.6117 -113586.0426 1385.1808 1.3844 0.0000 35234.2043 -53162.4010 308.7002 -88396.6053 -52969.8065 308.1176 -12173.9264 34.5684 455958.1553 12.3484 14.6477 SMD 2736200 -15.9104 -7.04971 -21.6096 0 0 -130.078 PRESSURE: 2736200 -11072.7 -33.9242 268.344 -33.9242 -11494.7 -35.2428 272.256 -24.1574 -13213.4 GPRESSURE: 2736200 1052.79 -35.5636 363.655 -83.6437 932.82 -50.7209 246.568 49.6663 -1125.12 PRESSAVG: 2736200 719.937 -54.0482 197.459 -54.0482 440.82 16.4842 201.127 28.1486 -1208.68 GPRESSAVG: 2736200 721.103 -58.9126 194.902 -50.5985 445.542 28.5138 197.6 22.5285 -1215.76 ENERGY: 2736200 6314.6590 12257.1943 5014.6721 255.3330 -113718.0333 1428.1221 1.5388 0.0000 35296.7282 -53149.7858 309.2480 -88446.5141 -52962.0717 309.4803 -11926.9305 286.8308 455743.0589 -15.9746 -16.3702 SMD 2736300 -15.813 -6.75137 -21.7894 0 0 -67.9391 PRESSURE: 2736300 -11607.9 -273.58 72.5821 -273.58 -11745.9 72.7628 76.6636 78.7182 -13384.7 GPRESSURE: 2736300 725.548 -217.126 120.617 -308.588 688.186 49.3386 250.346 83.2494 -1196.35 PRESSAVG: 2736300 618.09 -71.2794 210.344 -71.2794 579.761 162.325 214.355 172.858 -1192.87 GPRESSAVG: 2736300 613.528 -75.3117 208.764 -73.7547 573.842 165.689 220.786 168.742 -1190.02 ENERGY: 2736300 6430.4357 12148.9257 5039.4291 244.9683 -113373.5847 1242.4658 0.7397 0.0000 35050.8773 -53215.7431 307.0940 -88266.6204 -53034.3235 309.0990 -12246.1774 72.4613 456108.2559 1.6590 -0.8844 SMD 2736400 -15.5518 -6.96174 -22.1439 0 -0 54.8459 PRESSURE: 2736400 -11003.2 75.638 -13.006 75.638 -11242.5 -97.6842 -21.8492 -97.3754 -12556.1 GPRESSURE: 2736400 1209.59 128.969 -108.314 7.44664 1104.93 -15.7344 -53.7424 -126.267 -324.767 PRESSAVG: 2736400 753.692 -105.997 73.397 -105.997 339.922 12.2921 70.2645 15.2246 -1042.52 GPRESSAVG: 2736400 755.652 -101.472 71.0888 -92.4317 341.215 8.45551 67.4219 20.5148 -1041.51 ENERGY: 2736400 6325.5929 12228.1560 4954.4759 249.5751 -113620.3585 1408.9047 1.0645 0.0000 35235.2412 -53217.3481 308.7093 -88452.5893 -53039.6001 308.5555 -11600.6115 663.2533 454592.2366 17.0301 18.4538 SMD 2736500 -15.3155 -7.2518 -22.0278 0 -0 14.1835 PRESSURE: 2736500 -11738 -209.428 328.32 -209.428 -11495.3 -37.2966 325.044 -37.6482 -13226.1 GPRESSURE: 2736500 456.495 -274.44 240.561 -136.315 621.279 -81.1531 76.434 70.8836 -1153.02 PRESSAVG: 2736500 700.23 -82.6578 96.927 -82.6578 462.171 31.2836 91.3111 31.2126 -1220.58 GPRESSAVG: 2736500 707.167 -86.9996 102.309 -96.6108 457.017 32.3812 79.3413 24.8065 -1217.14 ENERGY: 2736500 6366.6933 12058.6152 4995.1454 243.4862 -113326.9681 1158.9061 0.5419 0.0000 35259.4789 -53244.1011 308.9216 -88503.5800 -53055.2111 308.4412 -12153.1174 -25.0818 456461.8767 -19.3918 -17.6507 SMD 2736600 -15.3578 -7.27182 -21.8573 0 0 -45.3992 PRESSURE: 2736600 -11438.6 -136.566 250.977 -136.566 -12127.9 111.921 256.662 116.393 -12965.4 GPRESSURE: 2736600 954.303 -74.9185 236.505 -176.253 330.604 2.20198 136.526 -24.0034 -813.284 PRESSAVG: 2736600 716.228 -61.2175 -12.2776 -61.2175 480.023 -32.8008 -9.44179 -28.7561 -1181.95 GPRESSAVG: 2736600 708.933 -67.0314 -16.6366 -57.1953 493.439 -50.2266 5.18951 -16.8334 -1190.19 ENERGY: 2736600 6407.2020 12277.8594 4984.7571 236.1651 -113495.8240 1311.4204 0.8864 0.0000 35167.8154 -53109.7180 308.1185 -88277.5334 -52922.5548 308.0947 -12177.2997 157.2077 456663.8003 4.7668 4.0604 SMD 2736700 -15.7621 -7.86443 -21.7194 0 0 -93.6733 PRESSURE: 2736700 -12544.6 -314.185 -64.0019 -314.185 -12051.1 441.27 -59.9848 435.873 -13514.6 GPRESSURE: 2736700 100.858 -265.733 -32.3635 -334.301 122.148 486.662 122.103 213.343 -1303.61 PRESSAVG: 2736700 639.088 -133.002 -86.4486 -133.002 554.395 43.2476 -81.2735 41.7057 -1149.55 GPRESSAVG: 2736700 655.508 -124.54 -86.0803 -129.027 537.571 62.8105 -79.0536 31.2531 -1145.02 ENERGY: 2736700 6403.0991 12245.0839 5009.9550 253.5885 -113653.1906 1394.2619 1.3827 0.0000 35252.6802 -53093.1393 308.8621 -88345.8195 -52901.7466 309.2282 -12703.4531 -360.2005 457761.8342 14.6435 16.0197 SMD 2736800 -16.418 -7.3455 -22.034 0 -0 15.2955 PRESSURE: 2736800 -11553.1 -137.009 326.304 -137.009 -11710.6 72.8319 327.505 69.4595 -12753.5 GPRESSURE: 2736800 572.421 56.1062 279.574 -199.912 541.624 -66.4572 174.681 48.9514 -800.861 PRESSAVG: 2736800 647.428 -83.2323 -16.2926 -83.2323 463.881 33.3022 -11.1947 29.0716 -1069.68 GPRESSAVG: 2736800 630.008 -77.8655 -21.9245 -91.7037 467.591 33.0231 -14.0981 32.1282 -1075.67 ENERGY: 2736800 6280.3600 12219.1044 5000.4491 248.6406 -113147.6256 1199.2882 1.4590 0.0000 35035.9036 -53162.4207 306.9628 -88198.3243 -52976.2935 308.4769 -12005.7512 104.3946 457615.2193 13.8749 7.3090 SMD 2736900 -16.7243 -7.3006 -22.1306 0 -0 48.4865 PRESSURE: 2736900 -11385.7 -128.555 131.001 -128.555 -12270.8 461.586 125.452 460.825 -13206.8 GPRESSURE: 2736900 681.402 -125.412 42.4164 58.6618 202.06 164.899 -9.70009 277.781 -1104.35 PRESSAVG: 2736900 728.781 -157.222 87.2056 -157.222 398.27 99.8088 87.0946 95.7272 -1181.77 GPRESSAVG: 2736900 726.65 -160.918 95.6489 -141.454 404.183 90.6374 78.508 104.191 -1186.01 ENERGY: 2736900 6316.1524 12271.7907 4988.7058 238.6226 -113319.4088 1112.0309 1.3532 0.0000 35273.1556 -53117.5977 309.0415 -88390.7533 -52929.9119 308.4139 -12287.7598 -73.6286 457003.1056 -18.2402 -18.3931 SMD 2737000 -17.1687 -7.19456 -21.9358 0 0 -19.5129 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2737000 -11125 228.401 125.637 228.401 -11901.1 346.993 123.367 344.205 -12986.9 GPRESSURE: 2737000 663.957 98.4156 110.469 131.464 512.745 235.525 -53.3071 203.023 -917.571 PRESSAVG: 2737000 601.721 -2.94784 66.6978 -2.94784 492.883 61.4071 62.5173 58.4738 -1073.12 GPRESSAVG: 2737000 613.193 -2.06353 67.5012 -10.7751 490.504 69.2485 56.511 60.6005 -1073.79 TIMING: 2737000 CPU: 33892.5, 0.0229433/step Wall: 33892.5, 0.0229433/step, 28.8193 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2737000 6225.4894 12218.9691 5052.5308 237.3009 -113434.9819 1257.2992 0.6220 0.0000 35241.8751 -53200.8954 308.7674 -88442.7705 -53012.2811 308.7173 -12004.3193 86.3771 455918.3607 7.1606 9.9703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2737000 WRITING COORDINATES TO DCD FILE AT STEP 2737000 WRITING COORDINATES TO RESTART FILE AT STEP 2737000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2737000 FINISHED WRITING RESTART VELOCITIES SMD 2737100 -17.3347 -7.2292 -22.0924 0 -0 34.5294 PRESSURE: 2737100 -11939.6 -338.214 301.711 -338.214 -11634.9 285.384 301.967 289.393 -12957.7 GPRESSURE: 2737100 295.747 -64.912 97.7101 -144.012 533.215 389.646 66.52 312.833 -923.098 PRESSAVG: 2737100 557.585 -62.3242 80.9461 -62.3242 539.812 135.858 81.839 137.101 -1124.37 GPRESSAVG: 2737100 554.489 -63.7186 83.5553 -69.1203 535.507 139.879 83.6182 116.683 -1125.08 ENERGY: 2737100 6270.1090 12247.3197 5079.5246 229.9792 -113179.1778 1106.4386 0.5388 0.0000 35143.6877 -53101.5801 307.9071 -88245.2678 -52914.8911 308.7859 -12177.3860 -31.3787 456560.9928 -8.9905 -11.6934 SMD 2737200 -17.4502 -7.7238 -22.0537 0 -0 20.7558 PRESSURE: 2737200 -12160.1 -548.423 -90.2746 -548.423 -12209.9 103.34 -89.5929 112.328 -13674.4 GPRESSURE: 2737200 88.1554 -236.002 91.9365 -121.272 4.58376 212.201 -281.672 406.276 -1634.15 PRESSAVG: 2737200 572.056 -103.06 115.481 -103.06 607.808 99.7379 115.746 106.447 -1174.77 GPRESSAVG: 2737200 561.373 -103.419 120.584 -94.5251 617.342 98.6933 121.697 121.263 -1168.8 ENERGY: 2737200 6335.8663 12240.7293 5006.9640 258.6614 -113477.1489 1135.2617 1.4393 0.0000 35439.4209 -53058.8061 310.4982 -88498.2270 -52873.4265 309.4264 -12681.4662 -513.8041 456771.2042 1.6982 3.3038 SMD 2737300 -17.611 -7.43423 -22.1059 0 -0 38.51 PRESSURE: 2737300 -11414.3 -241.513 200.258 -241.513 -11685.3 132.924 199.799 142.407 -12706.1 GPRESSURE: 2737300 905.167 175.657 260.447 55.7472 613.545 132.283 39.99 45.9931 -841.203 PRESSAVG: 2737300 555.12 -93.2608 120.888 -93.2608 546.99 125.035 121.101 134.338 -1075.95 GPRESSAVG: 2737300 567.286 -90.7181 112.988 -86.7512 540.526 122.071 128.219 134.757 -1084.17 ENERGY: 2737300 6307.8110 12195.1100 5012.0896 255.2755 -113548.5580 1489.9838 1.3399 0.0000 35158.0541 -53128.8942 308.0330 -88286.9482 -52942.5017 309.3515 -11935.2116 225.8363 456879.4226 8.7207 7.8792 SMD 2737400 -17.2509 -7.25353 -22.265 0 -0 93.4638 PRESSURE: 2737400 -12165.6 -238.539 -20.4561 -238.539 -11113.5 343.01 -22.832 356.318 -13154.7 GPRESSURE: 2737400 149.083 -32.2573 -45.1668 105.06 874.343 320.214 -105.168 163.163 -1050.18 PRESSAVG: 2737400 614.951 -86.613 71.5313 -86.613 591.498 174.586 72.0489 189.651 -1153.25 GPRESSAVG: 2737400 608.009 -90.814 78.1261 -100.794 585.278 178.664 56.321 178.366 -1146.36 ENERGY: 2737400 6265.7714 12359.6988 5032.9044 246.2385 -113484.3928 1188.6168 1.7567 0.0000 35176.3564 -53213.0498 308.1934 -88389.4063 -53022.6079 308.3847 -12144.6033 -8.9185 456255.8604 17.7317 15.6442 SMD 2737500 -17.2378 -7.1311 -21.9152 0 0 -28.4234 PRESSURE: 2737500 -11634.3 -70.729 -105.968 -70.729 -11394 177.908 -99.3394 187.284 -13492.4 GPRESSURE: 2737500 572.006 -91.2198 -208.493 -39.849 840.718 0.74259 -137.912 154.684 -1492.95 PRESSAVG: 2737500 548.209 -12.2312 90.9695 -12.2312 605.992 84.403 92.8807 98.6509 -1247.78 GPRESSAVG: 2737500 552.154 -7.82764 81.3412 -16.9444 605.95 84.3126 88.9732 100.057 -1247.5 ENERGY: 2737500 6319.7296 12267.1466 4999.5282 249.6233 -113719.3117 1454.3810 2.0037 0.0000 35312.1729 -53114.7265 309.3833 -88426.8994 -52926.9990 308.6747 -12173.5583 -26.7433 455243.6394 -31.1926 -29.7995 SMD 2737600 -17.2067 -6.81955 -22.1537 0 -0 54.0737 PRESSURE: 2737600 -11362.8 -6.42879 131.813 -6.42879 -11492.6 -89.2828 130.7 -89.1063 -12965.7 GPRESSURE: 2737600 864.871 75.2674 -31.21 -77.2219 923.38 -18.4865 -79.5316 -84.3239 -946.694 PRESSAVG: 2737600 535.487 -31.8458 86.5194 -31.8458 598.913 131.274 91.2858 133.994 -1096.45 GPRESSAVG: 2737600 535.296 -31.4038 87.6415 -29.2432 611.911 127.742 107.478 138.873 -1091.07 ENERGY: 2737600 6312.2222 12166.3925 4982.4908 257.3867 -113712.1844 1511.1432 1.9786 0.0000 35326.3143 -53154.2560 309.5072 -88480.5704 -52975.6676 309.4453 -11940.3751 280.5193 454535.9340 12.6486 18.7120 SMD 2737700 -17.3603 -6.61159 -21.8563 0 0 -49.5901 PRESSURE: 2737700 -11967.3 -227.63 217.341 -227.63 -12005.3 389.32 216.123 400.651 -14262.3 GPRESSURE: 2737700 232.6 -151.535 126.552 -16.352 -33.0843 247.811 -123.42 208.982 -2033.65 PRESSAVG: 2737700 543.536 3.37097 124.756 3.37097 680.92 100.708 121.495 106.233 -1242.73 GPRESSAVG: 2737700 546.052 5.36027 125.844 5.22624 668.795 107.078 114.152 108.786 -1247.28 ENERGY: 2737700 6313.0920 12269.1856 4995.0585 263.8175 -113199.2476 1080.3748 1.9071 0.0000 35076.0445 -53199.7677 307.3145 -88275.8122 -53020.7941 308.0797 -12744.9389 -611.3784 456332.1150 -6.0914 -10.8110 SMD 2737800 -17.974 -6.89351 -21.7318 0 0 -93.1865 PRESSURE: 2737800 -10718.1 162.989 248.371 162.989 -11227.9 207.358 243.879 223.953 -12932.9 GPRESSURE: 2737800 1584.85 -0.202475 57.3628 72.5155 1113.01 208.525 100.309 200.927 -584.111 PRESSAVG: 2737800 722.201 -28.5617 36.4195 -28.5617 576.179 115.141 33.1301 129.222 -1301.57 GPRESSAVG: 2737800 726.266 -34.1298 35.754 -26.7153 574.366 115.477 28.9208 131.77 -1295.37 ENERGY: 2737800 6210.5875 12308.8677 4954.5920 261.1962 -113722.6948 1703.1567 2.9334 0.0000 35050.7740 -53230.5872 307.0931 -88281.3612 -53045.1682 307.9374 -11626.3196 704.5853 454572.8389 -1.0647 1.7537 SMD 2737900 -17.814 -6.7267 -22.2427 0 -0 83.9791 PRESSURE: 2737900 -11865.3 -390.88 -179.952 -390.88 -12112.5 17.4953 -186.557 28.8122 -13601.3 GPRESSURE: 2737900 689.648 -197.567 -24.6347 -250.301 340.406 76.7394 -138.222 -95.792 -1379.01 PRESSAVG: 2737900 732.576 -14.0365 136.568 -14.0365 566.216 95.4049 132.272 109.828 -1290.95 GPRESSAVG: 2737900 726.473 -14.6455 140.155 -9.50831 569.87 89.5419 140.281 105.696 -1298.27 ENERGY: 2737900 6379.9954 12349.4964 4994.6781 229.2911 -113541.2083 1178.7265 2.2025 0.0000 35062.5336 -53344.2847 307.1961 -88406.8183 -53161.0532 307.7376 -12526.3410 -116.3173 455452.0941 2.6134 -0.6427 SMD 2738000 -17.6009 -6.84123 -21.9853 0 0 -5.80721 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2738000 -11602.8 -29.8889 -12.1267 -29.8889 -11719.2 102.685 -9.16457 112.979 -13207.3 GPRESSURE: 2738000 939.509 18.6037 -6.79622 134.771 853.766 20.0234 88.336 223.467 -1025.57 PRESSAVG: 2738000 675.647 -60.2219 -47.8993 -60.2219 404.234 119.646 -49.2251 131.335 -1046.79 GPRESSAVG: 2738000 673.576 -68.6978 -45.6381 -54.6752 399.497 114.826 -46.6224 130.038 -1047.71 TIMING: 2738000 CPU: 33915.3, 0.0228777/step Wall: 33915.3, 0.0228777/step, 28.7306 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2738000 6411.1657 12241.3812 4976.3975 264.0340 -113719.9408 1411.8863 0.9821 0.0000 35043.8640 -53370.2302 307.0325 -88414.0941 -53190.5077 308.6636 -12176.4341 255.9021 453958.8284 11.0294 8.4553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2738000 WRITING COORDINATES TO DCD FILE AT STEP 2738000 WRITING COORDINATES TO RESTART FILE AT STEP 2738000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2738000 FINISHED WRITING RESTART VELOCITIES SMD 2738100 -17.4326 -6.72953 -21.7456 0 0 -89.4136 PRESSURE: 2738100 -12441.7 166.729 -47.4185 166.729 -11863.9 165.411 -49.5908 163.925 -13661.5 GPRESSURE: 2738100 35.9126 32.5941 14.6472 82.5288 284.098 315.3 -1.62757 263.502 -1509.68 PRESSAVG: 2738100 725.653 -11.5167 11.9387 -11.5167 516.376 95.4498 12.1337 100.061 -1242.31 GPRESSAVG: 2738100 724.705 -8.04957 7.6658 -21.4755 520.962 102.3 11.8931 103.717 -1238.99 ENERGY: 2738100 6265.4119 12239.5282 5004.1535 256.0104 -113547.4751 1141.4564 0.5196 0.0000 35211.4623 -53428.9328 308.5009 -88640.3952 -53241.2850 308.7244 -12655.7090 -396.5554 454495.4892 -0.0921 2.2251 SMD 2738200 -17.2751 -6.69295 -21.8247 0 0 -62.2753 PRESSURE: 2738200 -11152.7 207.124 15.9657 207.124 -11527.8 300.411 18.6039 294.507 -13502.4 GPRESSURE: 2738200 816.113 80.424 137.394 101.43 275.674 273.481 166.041 371.063 -1402.88 PRESSAVG: 2738200 630.076 66.3119 -14.3334 66.3119 595.293 38.966 -14.5046 34.1064 -1169.55 GPRESSAVG: 2738200 626.641 71.7932 -13.4783 58.8216 591.461 41.0298 -22.8176 36.8377 -1174.24 ENERGY: 2738200 6312.7692 12265.3673 4963.6812 238.7997 -113552.7608 1210.8519 1.4843 0.0000 35178.8959 -53380.9113 308.2156 -88559.8071 -53193.1876 307.9698 -12060.9950 -103.6969 453942.2356 18.6050 14.6201 SMD 2738300 -16.5839 -6.93135 -22.2056 0 -0 69.7042 PRESSURE: 2738300 -11370.9 148.496 329.132 148.496 -11679 185.974 332.468 185.394 -13238.9 GPRESSURE: 2738300 799.789 176.625 296.345 156.51 756.16 12.025 272.326 52.6129 -984.788 PRESSAVG: 2738300 602.867 79.7992 52.2333 79.7992 546.069 69.3234 56.0641 65.1989 -1060.79 GPRESSAVG: 2738300 606.299 73.3055 50.3168 91.127 554.552 71.3671 56.6041 58.8131 -1062.24 ENERGY: 2738300 6324.4829 12258.5649 5045.6504 249.6746 -113224.8732 1076.5335 0.7877 0.0000 34970.5931 -53298.5859 306.3906 -88269.1790 -53107.9120 308.1246 -12096.3001 190.3866 454597.2544 29.3818 32.8692 SMD 2738400 -16.2853 -7.66312 -22.2823 0 -0 95.9689 PRESSURE: 2738400 -11464.1 -553.927 -129.941 -553.927 -11473.7 174.719 -137.194 174.472 -12701.7 GPRESSURE: 2738400 901.394 -279.217 -403.989 -271.444 871.647 -76.2245 -323.893 177.943 -646.754 PRESSAVG: 2738400 578.155 -107.907 44.6592 -107.907 424.097 162.954 42.6042 162.126 -1052.51 GPRESSAVG: 2738400 580.935 -100.952 51.1316 -113.107 421.517 159.91 48.0259 162.467 -1049.21 ENERGY: 2738400 6307.9185 12406.0069 4982.8231 266.1618 -113941.8231 1606.4624 0.2864 0.0000 35114.8545 -53257.3094 307.6545 -88372.1640 -53075.9004 308.3503 -11879.7990 375.4294 453530.3989 -16.7521 -15.5867 SMD 2738500 -16.226 -7.72748 -22.0085 0 -0 0.50662 PRESSURE: 2738500 -11853.5 -149.58 44.9201 -149.58 -11949 341.996 48.8568 349.456 -13304.6 GPRESSURE: 2738500 364.713 51.9483 -69.1227 132.103 264.031 48.7684 72.3117 311.66 -1427.6 PRESSAVG: 2738500 592.292 -81.6739 4.3687 -81.6739 584.147 95.7071 2.12211 98.2585 -1140.16 GPRESSAVG: 2738500 590.154 -79.3139 -2.76765 -75.9888 579.199 91.4423 8.10897 98.6596 -1145.75 ENERGY: 2738500 6260.8032 12220.6594 4971.4501 241.3362 -113286.6259 900.4098 1.2646 0.0000 35302.2566 -53388.4460 309.2964 -88690.7026 -53200.4167 308.1867 -12369.0295 -266.2858 455262.5977 12.0940 7.8667 SMD 2738600 -16.45 -7.42149 -22.0293 0 -0 7.4088 PRESSURE: 2738600 -11102.9 -186.169 196.347 -186.169 -11472 333.054 201.014 344.323 -13190.1 GPRESSURE: 2738600 979.875 -10.7161 192.843 -68.5926 860.544 158.779 110.712 277.051 -1076.03 PRESSAVG: 2738600 609.031 56.8443 -10.2007 56.8443 443.015 171.801 -5.28336 182.46 -1051.31 GPRESSAVG: 2738600 606.12 48.6029 -10.7892 62.1766 446.253 172.286 3.59053 182.954 -1040.62 ENERGY: 2738600 6326.5817 12324.9160 4931.6270 237.5312 -113405.8780 1122.5831 1.6074 0.0000 35148.0645 -53312.9670 307.9455 -88461.0316 -53135.9041 308.2893 -11921.6715 254.7953 454898.6868 0.2437 3.9179 SMD 2738700 -16.4 -7.22565 -22.3122 0 -0 105.314 PRESSURE: 2738700 -11991.4 272.474 -78.2944 272.474 -12204.9 181.659 -87.2466 184.242 -13623.4 GPRESSURE: 2738700 343.619 229.889 -30.58 26.4769 520.039 119.993 39.9494 151.757 -1392.95 PRESSAVG: 2738700 660.564 29.3063 47.4615 29.3063 363.515 104.161 45.2294 109.419 -1111.57 GPRESSAVG: 2738700 655.685 34.9347 51.317 23.2321 378.714 112.765 31.6239 106.703 -1109.88 ENERGY: 2738700 6323.4487 12201.7233 4953.5299 258.5520 -113487.2458 1101.9349 0.6237 0.0000 35299.3897 -53348.0435 309.2713 -88647.4332 -53161.9201 308.3259 -12606.5534 -176.4314 454372.8229 -29.1635 -25.1610 SMD 2738800 -15.7537 -7.28086 -21.9102 0 0 -34.6677 PRESSURE: 2738800 -11693.9 161.579 -162.119 161.579 -11877.7 450.554 -168.385 449.282 -13789 GPRESSURE: 2738800 661.664 173.509 -73.5196 4.35709 507.67 190.238 35.4106 294.268 -1562.18 PRESSAVG: 2738800 781.528 136.995 -21.1388 136.995 580.993 198.7 -30.739 202.19 -1355.53 GPRESSAVG: 2738800 795.73 140.387 -25.2232 137.262 560.146 200.645 -32.5049 201.712 -1357.82 ENERGY: 2738800 6313.2805 12261.2744 5012.6473 251.5309 -113760.8065 1211.4132 0.7205 0.0000 35375.4093 -53334.5304 309.9373 -88709.9397 -53147.5047 309.2125 -12453.5413 -130.9484 453980.0899 2.3314 -0.6481 SMD 2738900 -15.4761 -7.72586 -21.9063 0 0 -36.3889 PRESSURE: 2738900 -11836.8 448.225 33.2434 448.225 -12440.2 333.368 28.157 339.193 -13911.8 GPRESSURE: 2738900 361.307 374.787 146.196 130.047 62.124 64.17 141.743 25.6006 -1491.56 PRESSAVG: 2738900 861.584 87.9009 -62.9613 87.9009 444.241 127.736 -69.3526 127.448 -1273.15 GPRESSAVG: 2738900 861.099 85.1708 -56.7703 85.4677 443.679 109.457 -65.9129 125.271 -1272.61 ENERGY: 2738900 6333.2601 12270.6181 5001.1867 260.1685 -113240.7944 977.9244 0.9459 0.0000 35089.0570 -53307.6337 307.4285 -88396.6907 -53123.7524 308.7833 -12729.5857 -356.0444 455252.8072 10.8932 10.7228 SMD 2739000 -15.9858 -7.81688 -22.0895 0 -0 26.9229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2739000 -11314.9 227.888 122.192 227.888 -11719.9 240.869 120.013 244.553 -13755.2 GPRESSURE: 2739000 756.073 204.814 191.499 75.8744 777.671 -124.15 43.6032 92.6798 -1420.41 PRESSAVG: 2739000 748.014 151.45 -39.9209 151.45 525.79 19.9316 -43.0114 25.3552 -1344.41 GPRESSAVG: 2739000 750.145 154.259 -35.9574 147.631 525.668 34.5041 -55.057 30.5793 -1348.2 TIMING: 2739000 CPU: 33938.2, 0.0228864/step Wall: 33938.2, 0.0228864/step, 28.7351 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2739000 6294.1910 12202.2195 4990.0472 227.6482 -113705.9143 1334.3475 0.9830 0.0000 35351.0613 -53305.4165 309.7240 -88656.4778 -53118.9428 308.3112 -12263.3303 37.7785 454809.1310 -23.5346 -24.1293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2739000 WRITING COORDINATES TO DCD FILE AT STEP 2739000 WRITING COORDINATES TO RESTART FILE AT STEP 2739000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2739000 FINISHED WRITING RESTART VELOCITIES SMD 2739100 -16.6079 -7.44014 -22.578 0 -0 196.29 PRESSURE: 2739100 -11629.9 192.723 -291.789 192.723 -11546.9 90.4158 -291.146 93.6959 -13480.6 GPRESSURE: 2739100 774.877 232.174 -313.654 182.703 878.214 -365.031 -343.005 -230.819 -1159 PRESSAVG: 2739100 715.252 57.4662 -5.48539 57.4662 676.506 103.853 -6.43973 110.636 -1302.06 GPRESSAVG: 2739100 708.697 62.652 -17.1739 59.699 670.085 100.235 4.21225 109.379 -1305.06 ENERGY: 2739100 6275.5411 12161.2154 4989.3797 243.4571 -113663.2318 1389.1843 0.6326 0.0000 35369.9260 -53233.8955 309.8893 -88603.8215 -53043.8138 308.6707 -12219.1222 164.6977 454513.8393 29.8986 24.5752 SMD 2739200 -17.0864 -7.17195 -22.4771 0 -0 160.886 PRESSURE: 2739200 -11418.2 223.646 284.692 223.646 -11476.2 -22.4042 289.914 -19.3768 -13118.1 GPRESSURE: 2739200 771.814 99.5229 153.818 48.6717 690.18 -137.323 101 -142.398 -1109.97 PRESSAVG: 2739200 814.163 43.7733 -21.9191 43.7733 559.532 -5.87874 -19.0181 -1.10789 -1372.19 GPRESSAVG: 2739200 806.737 37.956 -21.9769 41.5921 573.989 1.80447 -20.4279 4.08378 -1376.77 ENERGY: 2739200 6310.1138 12343.1218 4975.6629 237.1439 -113201.5780 1124.4961 0.7167 0.0000 34871.7427 -53338.5801 305.5245 -88210.3228 -53158.9255 307.8773 -12004.1600 117.3422 454965.5117 0.5032 1.3185 LDB: ============= START OF LOAD BALANCING ============== 33950.4 LDB: ============== END OF LOAD BALANCING =============== 33950.4 SMD 2739300 -16.653 -7.24024 -22.1891 0 -0 60.4768 PRESSURE: 2739300 -11324.6 -127.865 -104.861 -127.865 -11146.3 -236.01 -105.502 -234.018 -13251.4 GPRESSURE: 2739300 742.78 -136.239 -83.3242 -226.741 738.725 -126.878 -231.919 -56.887 -1050.03 PRESSAVG: 2739300 645.844 72.1007 -16.831 72.1007 595.789 20.7079 -13.4952 20.0685 -1218.16 GPRESSAVG: 2739300 651.676 60.6679 -8.90477 78.1529 590.216 24.9661 -23.4135 11.0277 -1214.92 ENERGY: 2739300 6315.2868 12271.3168 4976.0447 267.6791 -113374.2269 1284.1306 0.2606 0.0000 34998.4282 -53261.0801 306.6345 -88259.5083 -53072.7582 307.3293 -11907.4023 143.8252 456100.6016 7.8260 8.9903 LDB: ============= START OF LOAD BALANCING ============== 33952.8 LDB: TIME 33952.8 LOAD: AVG 1.50634 MAX 1.53987 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22533 LDB: TIME 33952.8 LOAD: AVG 1.50634 MAX 1.53987 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22533 LDB: ============== END OF LOAD BALANCING =============== 33952.8 SMD 2739400 -16.3155 -7.26055 -21.8677 0 0 -51.5319 PRESSURE: 2739400 -11719.4 433.415 -512.653 433.415 -11876.1 -6.58677 -509.504 -6.12807 -13635.1 GPRESSURE: 2739400 448.861 74.1462 -254.931 293.283 284.017 138.793 -302.89 -55.2769 -1585.74 PRESSAVG: 2739400 672.86 67.0881 -75.6209 67.0881 505.158 -19.5418 -77.0409 -16.995 -1321.15 GPRESSAVG: 2739400 671.408 74.0774 -75.5859 69.6974 502.744 -32.919 -76.1463 -9.36896 -1321.92 ENERGY: 2739400 6266.5828 12203.5992 4985.1385 253.5185 -113246.9618 1104.7254 0.2483 0.0000 35213.6383 -53219.5106 308.5200 -88433.1489 -53027.2970 308.0764 -12410.2053 -284.2866 456935.0269 -47.7114 -49.2569 SMD 2739500 -16.3355 -7.25763 -21.9183 0 0 -34.2969 PRESSURE: 2739500 -12125.2 256.109 -316.712 256.109 -12043.3 62.2813 -316.365 60.3018 -13638.9 GPRESSURE: 2739500 314.905 126.943 -265.594 -158.078 222.274 -115.902 -229.212 28.222 -1608.64 PRESSAVG: 2739500 627.988 72.0915 -75.9485 72.0915 649.75 81.549 -73.8113 80.1765 -1176.51 GPRESSAVG: 2739500 631.048 73.42 -73.341 74.3945 654.619 78.3217 -68.8071 81.7003 -1172.48 ENERGY: 2739500 6341.5330 12278.6645 4976.5403 210.7049 -113197.3545 1072.7043 0.6536 0.0000 35179.7904 -53136.7635 308.2234 -88316.5539 -52951.5014 308.9241 -12602.4797 -357.1543 456682.9139 33.7423 37.7276 SMD 2739600 -16.2357 -7.80802 -22.192 0 -0 60.4387 PRESSURE: 2739600 -11906 215.555 -245.392 215.555 -12075.4 1.91986 -247.792 4.42369 -13343.4 GPRESSURE: 2739600 471.011 100.382 -89.6594 323.619 287.487 -22.6645 -189.093 -126.956 -1077.62 PRESSAVG: 2739600 637.136 155.585 -53.1751 155.585 492.182 61.1931 -55.4506 62.1015 -1161.26 GPRESSAVG: 2739600 634.153 155.659 -65.1801 137.709 498.216 62.7337 -45.7157 72.4435 -1162.27 ENERGY: 2739600 6412.0201 12202.8505 5003.2706 262.8691 -113633.3744 1374.5337 0.6659 0.0000 35264.8275 -53112.3371 308.9685 -88377.1646 -52930.9205 309.1340 -12441.6017 -106.3735 455769.8690 -10.6463 -9.9652 SMD 2739700 -16.1098 -7.63205 -22.3876 0 -0 128.05 PRESSURE: 2739700 -12018.2 513.335 -107.96 513.335 -11854 351.673 -101.543 357.776 -13663.6 GPRESSURE: 2739700 362.538 161.746 -149.678 245.142 438.778 241.543 -2.10265 141.44 -1309.06 PRESSAVG: 2739700 722.391 208.814 16.3261 208.814 504.08 25.8838 20.5257 29.7007 -1149.39 GPRESSAVG: 2739700 713.457 205.352 25.1766 212.157 501.378 31.4673 12.0412 18.0831 -1152.77 ENERGY: 2739700 6394.9445 12264.9404 4933.3781 279.2785 -113348.3794 1151.9811 0.5734 0.0000 35292.2215 -53031.0619 309.2085 -88323.2834 -52843.3363 309.7890 -12511.9348 -169.2468 455947.0156 25.6929 20.6880 SMD 2739800 -16.3323 -7.76899 -22.0565 0 -0 12.6799 PRESSURE: 2739800 -12112.5 585.365 170.611 585.365 -11885.8 -41.9989 176.982 -35.1521 -13128.9 GPRESSURE: 2739800 553.147 138.091 3.61657 199.883 622.723 118.558 2.73708 103.285 -1051.36 PRESSAVG: 2739800 667.746 150.52 82.9962 150.52 614.113 59.0046 89.0178 64.9673 -1252.05 GPRESSAVG: 2739800 673.801 155.832 73.4102 145.796 612.725 47.9404 91.4427 60.8986 -1254.51 ENERGY: 2739800 6330.2713 12303.7406 4994.0518 247.3860 -113613.6220 1391.5523 0.8295 0.0000 35238.8367 -53106.9539 308.7408 -88345.7905 -52919.8866 309.4621 -12375.7702 41.5017 455987.4773 9.9359 10.6705 SMD 2739900 -16.3616 -7.43183 -22.0171 0 0 -1.36528 PRESSURE: 2739900 -11113 152.924 429.085 152.924 -11240.2 -229.683 437.973 -233.721 -12299.9 GPRESSURE: 2739900 1030.26 106.967 228.672 -49.093 886.151 -108.393 244.257 -213.497 -542.879 PRESSAVG: 2739900 696.216 154.631 35.3368 154.631 524.718 60.1951 42.8145 59.384 -1250.01 GPRESSAVG: 2739900 692.487 160.689 35.9067 174.95 516.467 69.5977 44.1918 66.0432 -1254.33 ENERGY: 2739900 6457.4964 12315.1354 5005.0619 251.7288 -113500.6680 1402.1005 0.6251 0.0000 34947.6626 -53120.8575 306.1897 -88068.5201 -52949.2632 309.1365 -11551.0135 457.8442 455505.3948 -9.6911 -15.1259 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2740000 -16.1293 -7.48446 -22.3014 0 -0 97.0553 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2740000 -11474.7 385.029 192.741 385.029 -10837.8 -107.594 199.703 -114.625 -13051.9 GPRESSURE: 2740000 490.134 121.01 -12.3755 265.479 979.848 78.9365 52.4971 -161.533 -1149.87 PRESSAVG: 2740000 612.276 151.861 40.3934 151.861 504.716 28.3724 49.518 22.7337 -1113.96 GPRESSAVG: 2740000 615.741 141.369 44.3443 150.586 499.501 22.7198 48.2057 21.6455 -1102.43 TIMING: 2740000 CPU: 33961.1, 0.0229278/step Wall: 33961.1, 0.0229278/step, 28.7808 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740000 6375.0755 12203.0291 4958.6642 233.2660 -113288.4866 1248.9727 0.9339 0.0000 35153.9812 -53114.5640 307.9973 -88268.5452 -52930.0517 308.0807 -11788.1193 106.7052 456227.2457 1.0125 4.2714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2740000 WRITING COORDINATES TO DCD FILE AT STEP 2740000 WRITING COORDINATES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART VELOCITIES SMD 2740100 -16.2778 -7.43728 -22.3281 0 -0 105.99 PRESSURE: 2740100 -11649.2 241.143 -115.171 241.143 -11831.3 -46.5696 -103.63 -42.6125 -13028.8 GPRESSURE: 2740100 368.566 99.1263 249.348 191.657 340.066 -9.54371 38.4577 52.7492 -1207.46 PRESSAVG: 2740100 641.683 82.3425 32.6963 82.3425 407.907 -26.0935 40.9784 -26.7989 -1081.78 GPRESSAVG: 2740100 647.643 79.8482 38.9154 79.6102 413.434 -24.0926 42.2127 -34.8729 -1083.97 ENERGY: 2740100 6229.1089 12332.7871 4986.9308 234.4024 -113400.3830 1178.8609 1.7418 0.0000 35194.7310 -53241.8202 308.3543 -88436.5512 -53048.1915 308.0657 -12169.7685 -166.2777 455751.0975 -10.7316 -7.6292 SMD 2740200 -16.203 -7.58177 -21.7763 0 0 -86.0581 PRESSURE: 2740200 -11318.8 156.128 237.523 156.128 -11111 133.853 253.588 143.261 -13484.5 GPRESSURE: 2740200 786.006 107.5 266.228 -89.2684 676.274 131.336 326.544 188.154 -1401.69 PRESSAVG: 2740200 689.398 108.764 105.654 108.764 489.627 -52.6996 119.853 -48.4044 -1179.62 GPRESSAVG: 2740200 689.73 104.935 106.978 103.907 487.192 -48.4397 117.884 -48.5448 -1178.62 ENERGY: 2740200 6426.6316 12325.5738 4993.5874 241.5417 -113367.7293 1168.2856 1.9412 0.0000 35042.0720 -53168.0960 307.0168 -88210.1680 -52984.4067 308.5279 -11971.4142 20.1954 455554.6293 -0.1984 -0.5662 SMD 2740300 -16.426 -7.1747 -21.9178 0 0 -37.2577 PRESSURE: 2740300 -11957.9 116.213 -73.1326 116.213 -11685.2 -110.556 -65.3086 -110.101 -13469.4 GPRESSURE: 2740300 246.092 180.922 116.32 35.6913 464.987 -140.133 -58.2948 19.7824 -1278.61 PRESSAVG: 2740300 631.143 90.6861 129.674 90.6861 505.926 45.6258 141.506 50.9257 -1169.37 GPRESSAVG: 2740300 623.467 92.0133 128.626 87.0876 513.904 44.4453 132.482 47.8581 -1159.78 ENERGY: 2740300 6347.0863 12367.4618 4957.2934 257.7141 -113308.7983 1127.7033 1.3249 0.0000 35085.2271 -53164.9873 307.3949 -88250.2144 -52979.7302 308.2679 -12370.8212 -189.1767 455781.4667 -10.7686 -7.4690 SMD 2740400 -16.6789 -7.01176 -21.8763 0 0 -51.9978 PRESSURE: 2740400 -11722.4 429.143 170.744 429.143 -12085.4 121.368 171.243 120.269 -12926.9 GPRESSURE: 2740400 531.264 292.618 155.797 267.624 289.88 -48.9923 239.716 -51.8291 -874.428 PRESSAVG: 2740400 463.897 64.0113 39.5363 64.0113 556.998 63.4031 41.2453 62.4162 -1077.01 GPRESSAVG: 2740400 463.951 67.751 28.471 69.6095 557.985 61.4145 52.265 71.5994 -1083.4 ENERGY: 2740400 6428.8986 12245.6044 4987.0654 248.2486 -113262.5884 1135.2066 0.3139 0.0000 35104.8127 -53112.4383 307.5665 -88217.2511 -52938.0849 308.4934 -12244.8740 -17.7612 456069.5609 -18.7057 -20.4892 SMD 2740500 -16.6281 -7.05358 -21.8562 0 0 -59.3478 PRESSURE: 2740500 -11678.1 319.949 158.185 319.949 -11791.9 188.458 160.582 193.283 -13184.6 GPRESSURE: 2740500 595.354 54.6982 132.645 -44.2602 744.1 155.488 161.958 115.694 -1042.19 PRESSAVG: 2740500 709.396 14.3801 120.934 14.3801 469.945 -5.59067 122.329 -4.50288 -1181.61 GPRESSAVG: 2740500 707.898 16.3353 122.612 18.1563 467.921 -0.0203702 115.613 -19.1248 -1185.68 ENERGY: 2740500 6372.4157 12236.8251 4935.7588 248.9877 -113251.4292 1091.5970 0.5756 0.0000 35235.6549 -53129.6145 308.7129 -88365.2694 -52944.9112 308.7952 -12218.1808 99.0884 455332.2205 -0.7552 -3.2859 SMD 2740600 -16.641 -7.27648 -22.127 0 -0 34.3855 PRESSURE: 2740600 -11812.5 464.23 159.361 464.23 -12190.2 -186.543 166.137 -176.537 -13363 GPRESSURE: 2740600 358.269 369.244 66.9192 1.20869 348.253 -98.0506 56.0517 -65.3439 -1385.44 PRESSAVG: 2740600 659.606 112.874 57.2972 112.874 504.023 85.1109 61.95 93.1254 -1111.67 GPRESSAVG: 2740600 660.58 107.116 62.6459 105.064 506.337 87.5791 57.7009 104.275 -1110.88 ENERGY: 2740600 6368.4884 12241.1148 5034.0409 252.1119 -113368.3217 1073.9126 0.9145 0.0000 35272.4882 -53125.2503 309.0356 -88397.7385 -52935.6680 309.1847 -12455.2456 -226.3064 455897.9822 17.3190 18.6800 SMD 2740700 -16.8594 -7.68091 -22.2407 0 -0 73.5598 PRESSURE: 2740700 -10944.6 -396.517 58.224 -396.517 -11130.7 -72.1231 56.2608 -72.8194 -12751.7 GPRESSURE: 2740700 1029.77 -272.136 -159.415 -224.35 1140.37 90.2152 80.9361 251.627 -770.788 PRESSAVG: 2740700 693.964 51.892 -1.62209 51.892 415.82 -12.6547 1.21367 -6.72565 -1150.77 GPRESSAVG: 2740700 698.961 56.6163 0.317852 56.2115 414.461 -6.94394 2.63214 -4.02678 -1151.41 ENERGY: 2740700 6294.2703 12158.8046 5037.9924 251.7435 -113465.6435 1162.0441 0.6621 0.0000 35334.7815 -53225.3448 309.5814 -88560.1263 -53036.3221 309.2157 -11608.9695 466.4519 455494.6667 -13.6635 -12.6622 SMD 2740800 -16.3835 -7.56525 -22.163 0 -0 46.1926 PRESSURE: 2740800 -11714.1 34.9593 -203.086 34.9593 -11822.1 -156.991 -193.109 -158.513 -13696.6 GPRESSURE: 2740800 479.991 -19.507 -282.843 92.7657 634.701 180.669 -55.1063 -14.1069 -1461.63 PRESSAVG: 2740800 704.519 -45.5401 -7.91487 -45.5401 495.585 2.5114 -4.56907 0.451207 -1229.92 GPRESSAVG: 2740800 690.273 -47.4546 -12.1562 -38.9839 490.811 -6.35421 -6.28529 -6.94451 -1228.63 ENERGY: 2740800 6339.2114 12200.6728 4980.4796 242.2613 -113464.6404 1206.5749 1.1316 0.0000 35260.0934 -53234.2154 308.9270 -88494.3088 -53044.9080 308.7490 -12410.9300 -115.6454 455119.0795 -9.9383 -15.8477 SMD 2740900 -15.9207 -7.53785 -22.2523 0 -0 76.8822 PRESSURE: 2740900 -11625.2 80.6979 -306.637 80.6979 -11946.6 9.74819 -297.992 15.4085 -13268.5 GPRESSURE: 2740900 556.817 74.2148 -391.572 98.8927 373.719 133.466 -193.942 196.857 -1293.14 PRESSAVG: 2740900 646.855 70.3244 2.04074 70.3244 525.372 15.6597 12.6021 18.3657 -1191.8 GPRESSAVG: 2740900 656.901 70.6745 0.161709 61.9122 522.938 11.6076 17.3937 30.7367 -1198.33 ENERGY: 2740900 6348.4964 12193.1465 4971.2943 234.0366 -113233.1469 938.2479 2.2982 0.0000 35317.3646 -53228.2623 309.4288 -88545.6270 -53039.3714 308.5131 -12280.1184 -120.8682 455888.7085 -6.5249 -6.1634 SMD 2741000 -15.9232 -7.71273 -22.1858 0 -0 53.4422 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2741000 -11448.6 418.168 -34.7524 418.168 -11350.5 95.1773 -24.9555 94.9898 -14034.1 GPRESSURE: 2741000 632.69 377.001 -175.098 315.974 565.53 20.0272 -162.802 43.3042 -1989.53 PRESSAVG: 2741000 657.769 130.841 7.49816 130.841 643.673 32.4351 16.438 35.4528 -1287.81 GPRESSAVG: 2741000 659.312 136.279 8.77252 130.804 644.307 31.9212 24.8149 25.6334 -1274.33 TIMING: 2741000 CPU: 33984, 0.0229034/step Wall: 33984, 0.0229034/step, 28.7437 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2741000 6420.4877 12285.1331 4988.6228 246.0820 -113017.6664 887.2474 1.7676 0.0000 35061.9700 -53126.3557 307.1912 -88188.3258 -52940.1844 308.6586 -12277.7216 -263.7690 455958.1528 4.5427 9.7623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2741000 WRITING COORDINATES TO DCD FILE AT STEP 2741000 WRITING COORDINATES TO RESTART FILE AT STEP 2741000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2741000 FINISHED WRITING RESTART VELOCITIES SMD 2741100 -15.5831 -8.0732 -21.9192 0 0 -39.5347 PRESSURE: 2741100 -12145.9 101.595 19.5188 101.595 -11988.8 151.377 30.5105 159.307 -13439.9 GPRESSURE: 2741100 257.857 16.4509 58.7893 34.7906 95.1023 105.151 -12.4429 -21.8393 -1615.38 PRESSAVG: 2741100 575.611 199.187 73.7942 199.187 454.469 13.1329 82.9274 18.5891 -1153.49 GPRESSAVG: 2741100 569.769 185.191 66.2924 200.489 459.692 16.523 77.5285 16.7315 -1158.67 ENERGY: 2741100 6343.1975 12169.3089 5041.0985 261.9773 -113288.1253 1014.8513 1.2137 0.0000 35359.9864 -53096.4917 309.8022 -88456.4781 -52905.4949 308.2796 -12524.8700 -420.8058 455942.1426 -41.1379 -43.0684 SMD 2741200 -15.602 -7.93642 -22.457 0 -0 146.937 PRESSURE: 2741200 -11255.7 408.684 229.413 408.684 -11367.4 -63.8142 244.675 -49.607 -12653.8 GPRESSURE: 2741200 950.415 211.594 171.076 243.962 904.316 -146.361 168.938 -19.6277 -694.624 PRESSAVG: 2741200 649.776 189.032 71.0909 189.032 485.235 -118.499 83.7697 -107.328 -1093.72 GPRESSAVG: 2741200 651.068 202.814 81.9628 175.698 479.476 -117.477 94.7036 -100.16 -1091.89 ENERGY: 2741200 6345.9964 12119.6751 5024.3800 239.8794 -113369.2582 1140.7444 2.1749 0.0000 35379.5525 -53116.8555 309.9736 -88496.4080 -52930.2358 308.9180 -11758.9671 386.7024 455425.5458 13.7652 12.8863 SMD 2741300 -15.6957 -8.16038 -22.4542 0 -0 145.645 PRESSURE: 2741300 -11173.7 177.87 88.3026 177.87 -11844.4 -121.241 95.3458 -97.7713 -12565.4 GPRESSURE: 2741300 521.541 -92.7775 249.578 -77.7022 282.021 -82.1568 214.945 -74.4945 -715.146 PRESSAVG: 2741300 700.774 91.4958 81.8256 91.4958 496.33 -30.2229 89.6851 -12.2249 -1161.07 GPRESSAVG: 2741300 703.687 88.0007 82.1532 97.4918 493.884 -35.3495 70.9987 -14.6224 -1163.67 ENERGY: 2741300 6274.3403 12274.0801 5060.3272 248.6688 -113265.4834 1133.5643 2.2013 0.0000 35184.1168 -53088.1845 308.2613 -88272.3014 -52902.8837 308.7746 -11861.1656 29.4719 454869.2552 12.0097 11.3006 SMD 2741400 -15.6634 -8.28946 -21.725 0 0 -108.03 PRESSURE: 2741400 -10853.8 202.63 -156.848 202.63 -11806.5 -126.686 -147.849 -106.305 -12187.7 GPRESSURE: 2741400 1123.51 -176.034 103.473 55.7722 741.012 -49.1385 153.958 82.5616 -91.9042 PRESSAVG: 2741400 610.426 66.3979 79.0212 66.3979 464.118 97.5432 87.6106 123.348 -1100.61 GPRESSAVG: 2741400 606.636 66.7703 78.7389 70.2117 472.102 99.486 89.8074 117.409 -1099.25 ENERGY: 2741400 6407.8603 12204.5671 5006.4448 234.0304 -113270.7990 1307.3527 1.2721 0.0000 34977.5919 -53131.6797 306.4519 -88109.2717 -52952.7954 308.4111 -11615.9877 590.8712 454505.9667 -8.6902 -6.8382 SMD 2741500 -15.8876 -7.91045 -21.8027 0 0 -81.3832 PRESSURE: 2741500 -11541.2 81.3705 156.899 81.3705 -12198.3 12.912 167.55 33.8282 -13143.6 GPRESSURE: 2741500 365.891 139.838 276.178 154.396 113.966 74.5214 232.468 142.1 -1172.73 PRESSAVG: 2741500 632.955 127.229 35.4171 127.229 417.19 24.8738 46.0053 41.737 -953.414 GPRESSAVG: 2741500 646.182 127.501 33.2835 143.023 418.666 30.9969 45.8387 46.248 -955.491 ENERGY: 2741500 6489.5383 12253.9237 5007.3931 243.2450 -113532.1565 1277.2319 1.5287 0.0000 35159.4810 -53099.8148 308.0455 -88259.2957 -52920.9868 309.3904 -12294.3805 -230.9592 455234.0619 32.2435 36.4524 SMD 2741600 -15.9826 -7.83713 -21.9825 0 0 -19.2904 PRESSURE: 2741600 -11980 239.177 18.0368 239.177 -11867.1 56.6311 24.1421 73.1319 -12767 GPRESSURE: 2741600 304.889 109.151 -12.895 257.184 286.101 -40.7408 -140.762 -53.5267 -812.119 PRESSAVG: 2741600 633.038 1.71898 1.1688 1.71898 324.67 25.1364 11.118 47.0412 -1035.02 GPRESSAVG: 2741600 632.4 0.770847 -6.02523 -8.03656 324.359 19.0001 7.67333 47.8183 -1041.58 ENERGY: 2741600 6438.6255 12187.7430 4956.6941 250.4635 -113405.8040 1359.4834 1.9137 0.0000 35145.8868 -53064.9940 307.9264 -88210.8808 -52878.6541 308.8159 -12204.6875 -73.7097 456311.6811 -25.7720 -28.2728 SMD 2741700 -16.5372 -8.11762 -22.1257 0 -0 30.1316 PRESSURE: 2741700 -11627.1 -283.418 381.624 -283.418 -12185.7 12.912 390.538 35.8651 -13013.3 GPRESSURE: 2741700 957.068 221.925 216.041 54.11 329.912 -32.7169 248.25 -23.7965 -937.762 PRESSAVG: 2741700 689.746 34.7545 26.8649 34.7545 351.162 30.9325 35.4058 46.5857 -1017.76 GPRESSAVG: 2741700 694.255 32.7203 33.7116 38.9752 358.288 38.6362 41.8876 43.2273 -1013.28 ENERGY: 2741700 6341.5049 12174.3254 4934.1606 245.0010 -113535.0282 1319.5779 2.4466 0.0000 35395.9391 -53122.0728 310.1172 -88518.0119 -52930.7398 309.5469 -12275.3771 116.4062 456247.7248 7.7154 13.0877 SMD 2741800 -16.5574 -8.10208 -22.0704 0 -0 10.5581 PRESSURE: 2741800 -12263.8 -134.318 145.634 -134.318 -12201 -2.50717 152.073 13.5543 -13720.5 GPRESSURE: 2741800 145.512 -45.93 103.991 145.507 266.829 -50.002 68.4946 165.899 -1531.28 PRESSAVG: 2741800 645.494 -39.692 133.551 -39.692 464.014 72.9646 140.946 92.3938 -1100.04 GPRESSAVG: 2741800 634.53 -36.5787 141.053 -40.5962 450.051 52.4635 139.529 92.2513 -1084.69 ENERGY: 2741800 6363.8413 12183.5343 4939.1009 243.9244 -113519.1884 1286.3530 1.4557 0.0000 35263.9771 -53237.0019 308.9610 -88500.9789 -53048.4454 308.7738 -12728.4404 -372.9812 455798.0324 3.1564 -0.0367 SMD 2741900 -16.3426 -7.82015 -22.1354 0 -0 32.7788 PRESSURE: 2741900 -11250.9 -2.5156 238.287 -2.5156 -11699.4 625.48 238.595 634.039 -13354.3 GPRESSURE: 2741900 968.3 -107.032 313.279 -55.7724 959.843 335.531 322.749 485.505 -1304.44 PRESSAVG: 2741900 776.484 -14.1134 138.564 -14.1134 434.574 7.24302 140.281 17.3397 -1115.19 GPRESSAVG: 2741900 771.299 -14.6623 130.471 -28.5572 443.033 19.4024 145.615 7.64042 -1126.17 ENERGY: 2741900 6423.2495 12147.4396 4905.9344 261.2357 -113502.9090 1371.3383 0.5191 0.0000 35168.7630 -53224.4293 308.1268 -88393.1924 -53043.3518 309.2157 -12101.5388 207.9018 455072.7095 31.9575 29.3875 SMD 2742000 -16.2768 -7.39445 -22.388 0 -0 120.196 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2742000 -10895.3 260.796 -46.7648 260.796 -12049.6 264.557 -44.2784 270.83 -12831.6 GPRESSURE: 2742000 1226.48 -68.4914 23.0435 63.9497 321.896 104.72 144.975 185.33 -826.731 PRESSAVG: 2742000 714.991 24.1012 105.182 24.1012 368.551 143.776 109.308 152.498 -1104.86 GPRESSAVG: 2742000 715.977 18.0678 105.054 35.3132 368.075 136.411 104.349 166.58 -1104.5 TIMING: 2742000 CPU: 34006.9, 0.0228217/step Wall: 34006.9, 0.0228217/step, 28.6349 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2742000 6302.9959 12202.2420 4997.8641 239.3980 -113446.7129 1181.6833 1.0910 0.0000 35354.8721 -53166.5666 309.7574 -88521.4387 -52979.8815 308.7567 -11925.4657 240.5481 456120.9445 -7.1064 -6.8162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2742000 WRITING COORDINATES TO DCD FILE AT STEP 2742000 WRITING COORDINATES TO RESTART FILE AT STEP 2742000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2742000 FINISHED WRITING RESTART VELOCITIES SMD 2742100 -16.3973 -7.27005 -22.0712 0 -0 9.78951 PRESSURE: 2742100 -10851.1 75.9849 -16.6365 75.9849 -11724.3 231.682 -15.9872 243.882 -13254 GPRESSURE: 2742100 1133.04 72.3717 -75.3355 123.353 671.876 226.387 -263.243 273.879 -1077.55 PRESSAVG: 2742100 697.836 25.7249 49.2091 25.7249 311.236 107.703 50.52 116.014 -1118.62 GPRESSAVG: 2742100 693.818 29.2271 53.0927 21.5769 313.584 121.392 59.2249 101.734 -1122.6 ENERGY: 2742100 6295.7484 12227.2786 4979.7164 257.1458 -113575.6472 1407.5095 1.6763 0.0000 35145.9763 -53260.5957 307.9272 -88406.5720 -53070.0962 308.9451 -11943.1320 242.4535 456020.3218 -36.5158 -38.3995 SMD 2742200 -16.4733 -7.60254 -21.745 0 0 -103.857 PRESSURE: 2742200 -11350.6 -157.597 -37.134 -157.597 -11620.2 195.984 -38.2142 201.701 -13317.6 GPRESSURE: 2742200 505.388 136.447 -131.014 -73.7507 461.001 67.6431 -85.7944 159.621 -1524.97 PRESSAVG: 2742200 732.631 7.82857 124.544 7.82857 543.699 139.124 124.34 147.309 -1218.28 GPRESSAVG: 2742200 734.307 16.0727 117.267 13.1785 533.941 141.863 114.416 148.646 -1214.09 ENERGY: 2742200 6274.6539 12131.8372 4993.6364 231.8379 -113137.0712 1091.5456 0.4770 0.0000 35100.4319 -53312.6512 307.5282 -88413.0832 -53120.4544 307.7312 -12096.1665 -186.1937 456669.7172 19.3491 18.0538 SMD 2742300 -16.276 -7.51713 -21.765 0 0 -97.2686 PRESSURE: 2742300 -11391.1 -194.946 -284.217 -194.946 -11497.9 10.9741 -286.875 8.9613 -13109.8 GPRESSURE: 2742300 633.874 -109.269 -77.5722 -7.55761 374.479 -25.7754 -159.975 -136.839 -1486.93 PRESSAVG: 2742300 639.182 -46.5614 95.8067 -46.5614 523.347 203.754 93.1817 205.854 -1214.02 GPRESSAVG: 2742300 643.706 -53.3249 103.801 -46.6457 529.755 196.219 87.0447 213.376 -1222.88 ENERGY: 2742300 6331.6167 12232.5147 4966.8757 256.2692 -113363.7531 1113.9792 0.4708 0.0000 35233.7055 -53228.3214 308.6958 -88462.0269 -53044.5280 307.6041 -11999.6009 -159.5254 455549.0211 -17.1629 -16.4737 SMD 2742400 -15.989 -6.92391 -22.0102 0 0 -12.4309 PRESSURE: 2742400 -11519 -78.0855 54.8714 -78.0855 -12036.2 346.149 53.9164 341.03 -13410.6 GPRESSURE: 2742400 602.065 -135.577 47.1233 77.1924 526.033 177.932 -13.0564 38.2425 -1198.79 PRESSAVG: 2742400 647.865 -72.6445 17.145 -72.6445 547.391 129.708 15.2426 127.362 -1182.39 GPRESSAVG: 2742400 654.582 -70.9729 10.7642 -80.4558 547.256 124.863 20.0318 124.872 -1174.22 ENERGY: 2742400 6414.9355 12221.7822 5028.8821 251.3056 -113499.9511 1163.8088 0.6244 0.0000 35148.1785 -53270.4340 307.9465 -88418.6125 -53084.4669 308.8229 -12321.9227 -23.5647 455478.7535 4.2886 9.2059 SMD 2742500 -15.9621 -7.38876 -22.1937 0 -0 50.9606 PRESSURE: 2742500 -11775.8 -127.55 114.455 -127.55 -11793.6 186.86 119.047 194.016 -13588.5 GPRESSURE: 2742500 625.892 -227.761 127.38 -95.9756 679.356 110.588 93.139 424.729 -1372.45 PRESSAVG: 2742500 739.596 11.9814 74.0219 11.9814 409.016 114.161 77.279 115.881 -1139.33 GPRESSAVG: 2742500 736.375 4.87318 78.5599 16.9834 409.375 123.443 71.8873 112.378 -1133.72 ENERGY: 2742500 6465.2277 12180.5669 5058.0098 256.4740 -113377.2303 1070.8050 1.2237 0.0000 35096.8715 -53248.0517 307.4970 -88344.9231 -53066.1590 308.8405 -12385.9828 -22.4014 455622.3047 3.0931 4.0093 SMD 2742600 -16.1474 -7.34158 -21.7169 0 0 -115.033 PRESSURE: 2742600 -11607.6 -247.059 110.25 -247.059 -11845.5 301.005 112.632 309.385 -13046.1 GPRESSURE: 2742600 617.424 -188.051 4.40046 -87.0491 126.942 80.9727 126.583 430.65 -1141.57 PRESSAVG: 2742600 689.779 86.4563 100.012 86.4563 415.987 133.093 102.56 139.801 -1217.79 GPRESSAVG: 2742600 681.059 95.024 95.3323 87.7344 407.915 124.48 109.44 140.88 -1216.3 ENERGY: 2742600 6352.3919 12191.1098 5013.2695 250.9866 -113319.1338 1039.7011 1.0302 0.0000 35181.6458 -53288.9991 308.2397 -88470.6448 -53101.9144 308.6102 -12166.4053 -132.4010 455748.1323 -37.3396 -42.4432 SMD 2742700 -16.1376 -7.81915 -21.5753 0 0 -164.554 PRESSURE: 2742700 -11637.6 -181.609 91.4603 -181.609 -11892.5 130.01 95.6361 151.074 -13512.2 GPRESSURE: 2742700 498.177 -215.405 -32.929 14.3973 115.652 -1.13279 8.72604 108.356 -1344.12 PRESSAVG: 2742700 754.244 -1.11112 -34.9342 -1.11112 406.707 0.960892 -30.7237 15.7888 -1116.03 GPRESSAVG: 2742700 762.743 -3.16535 -24.9167 0.383793 404.806 -1.29735 -37.7325 19.4037 -1116.49 ENERGY: 2742700 6300.6479 12149.4425 5030.7472 231.5278 -113380.5488 1111.8958 1.7833 0.0000 35205.8403 -53348.6640 308.4517 -88554.5043 -53161.3825 309.1374 -12347.4546 -243.4316 455625.3138 14.9751 17.0200 SMD 2742800 -15.9334 -7.45591 -21.8143 0 0 -81.8832 PRESSURE: 2742800 -11404 89.7784 119.099 89.7784 -11415.7 153.009 113.283 179.154 -13032.2 GPRESSURE: 2742800 1008.94 79.704 -146.149 29.9326 942.603 50.9536 -191.628 253.495 -789.56 PRESSAVG: 2742800 715.263 -42.727 107.24 -42.727 535.122 100.555 106.277 124.139 -1261.3 GPRESSAVG: 2742800 712.891 -42.8789 103.357 -39.8229 544.206 104.826 105.233 119.055 -1265.46 ENERGY: 2742800 6362.3045 12242.9201 4956.9515 243.2028 -113831.2343 1376.0627 2.8128 0.0000 35259.7378 -53387.2421 308.9239 -88646.9799 -53206.4974 308.7441 -11950.6105 387.3272 455366.5786 -3.6373 -2.7883 SMD 2742900 -15.921 -8.04857 -22.0857 0 -0 12.0613 PRESSURE: 2742900 -11938.4 37.9962 267.456 37.9962 -12025.8 -157.596 261.632 -132.303 -12875.7 GPRESSURE: 2742900 498.626 194.83 75.3957 6.14237 172.07 -187.221 71.7288 -17.8426 -854.755 PRESSAVG: 2742900 549.687 84.4055 117.095 84.4055 443.14 -131.262 112.635 -104.082 -966.848 GPRESSAVG: 2742900 559.151 90.5367 123.096 71.3743 435.473 -121.444 120.888 -87.4695 -972.444 ENERGY: 2742900 6352.5637 12183.5143 4986.0884 239.8087 -113477.1961 1225.0032 2.0939 0.0000 35055.8284 -53432.2954 307.1374 -88488.1238 -53250.5754 307.8134 -12279.9559 -61.3529 456409.4665 8.6598 7.3933 SMD 2743000 -16.2894 -7.98667 -21.7955 0 0 -89.0913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2743000 -11697 236.777 -204.871 236.777 -11996.8 86.4323 -210.424 109.502 -13001.9 GPRESSURE: 2743000 909.995 264.454 -183.5 174.878 193.671 151.617 -261.413 119.133 -987.015 PRESSAVG: 2743000 649.371 23.1297 63.873 23.1297 428.397 -17.301 57.0235 7.55497 -1061.26 GPRESSAVG: 2743000 644.078 11.3763 59.8638 33.3239 433.075 -24.2616 57.296 0.237678 -1058.68 TIMING: 2743000 CPU: 34029.7, 0.0228727/step Wall: 34029.7, 0.0228727/step, 28.6926 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2743000 6359.0833 12310.3534 4970.8697 261.4714 -113593.4044 1189.3613 1.5413 0.0000 35052.1390 -53448.5851 307.1050 -88500.7241 -53263.4327 307.2662 -12231.9027 38.8836 456292.9442 5.5039 6.1580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2743000 WRITING COORDINATES TO DCD FILE AT STEP 2743000 WRITING COORDINATES TO RESTART FILE AT STEP 2743000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2743000 FINISHED WRITING RESTART VELOCITIES SMD 2743100 -16.7901 -7.86483 -22.0335 0 0 -6.76944 PRESSURE: 2743100 -11826.8 -54.8715 -207.964 -54.8715 -12289.2 -230.203 -214.873 -212.988 -13545.1 GPRESSURE: 2743100 669.678 -51.021 11.6134 -79.9453 202.05 -197.549 -96.5937 33.8909 -1348.08 PRESSAVG: 2743100 654.127 -9.01553 18.7239 -9.01553 409.888 -13.3989 10.4207 6.42896 -1036.05 GPRESSAVG: 2743100 656.518 -10.7715 24.0612 -18.392 407.222 -8.96382 15.0871 0.758083 -1031.28 ENERGY: 2743100 6392.2901 12169.3401 5003.5712 253.3424 -113667.3827 1137.2357 1.0914 0.0000 35158.4101 -53552.1018 308.0361 -88710.5119 -53369.3072 308.1903 -12553.7283 -158.7847 456122.0361 9.3227 10.8191 SMD 2743200 -16.5792 -7.82337 -22.1215 0 -0 23.4468 PRESSURE: 2743200 -11596.1 249.012 -2.24439 249.012 -12039.6 144.635 -8.03631 156.888 -13324.7 GPRESSURE: 2743200 805.975 194.312 29.6891 113.618 562.271 105.876 -148.412 96.061 -1181.62 PRESSAVG: 2743200 653.02 -33.7074 46.8269 -33.7074 392.212 -25.0933 38.1078 -11.6752 -1109.78 GPRESSAVG: 2743200 640.845 -33.2173 42.9091 -30.2311 391.903 -24.5162 45.6221 -5.29127 -1112.3 ENERGY: 2743200 6412.3195 12094.6154 4934.4747 261.5038 -113642.9336 1258.2869 0.9142 0.0000 35123.3731 -53557.4459 307.7292 -88680.8191 -53378.0771 307.2082 -12320.1190 62.2097 456554.5651 -21.5156 -26.5169 LDB: ============= START OF LOAD BALANCING ============== 34042 LDB: ============== END OF LOAD BALANCING =============== 34042 SMD 2743300 -16.2259 -7.65324 -22.052 0 0 -1.058 PRESSURE: 2743300 -11466.8 32.5655 -73.3358 32.5655 -11959 -161.108 -79.6841 -147.694 -13722.5 GPRESSURE: 2743300 734.724 -90.2645 -82.7216 2.48768 289.984 -275.735 -38.0414 -294.08 -1411.69 PRESSAVG: 2743300 667.796 41.4973 13.1055 41.4973 481.938 -75.2443 6.07753 -64.7548 -1051.31 GPRESSAVG: 2743300 671.202 51.7143 10.8049 38.5232 485.176 -75.8534 -0.49186 -66.8728 -1058.6 ENERGY: 2743300 6344.2879 12326.6444 4985.3118 265.2015 -113543.8490 1094.7384 1.7433 0.0000 34991.7978 -53534.1239 306.5764 -88525.9217 -53351.0546 307.4486 -12382.7849 -128.9936 456388.9151 32.8095 32.5940 LDB: ============= START OF LOAD BALANCING ============== 34044.3 LDB: TIME 34044.3 LOAD: AVG 1.50917 MAX 1.55192 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22672 LDB: TIME 34044.3 LOAD: AVG 1.50917 MAX 1.55192 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22672 LDB: ============== END OF LOAD BALANCING =============== 34044.3 SMD 2743400 -16.5998 -7.40689 -21.7922 0 0 -91.6432 PRESSURE: 2743400 -11223 297.808 -71.6394 297.808 -11763 -407.201 -74.0999 -395.386 -12964 GPRESSURE: 2743400 709.734 8.31109 -15.2046 17.1238 312.322 -134.433 97.2282 -277.31 -947.593 PRESSAVG: 2743400 565.65 -27.7954 49.2526 -27.7954 457.171 -94.4516 44.1871 -81.8865 -1141.4 GPRESSAVG: 2743400 567.218 -25.0941 55.3661 -26.4102 452.619 -99.1304 44.5818 -76.1563 -1137.74 ENERGY: 2743400 6428.7827 12278.0846 5003.2950 251.9123 -113489.0745 1018.7025 2.7721 0.0000 34961.4910 -53544.0342 306.3108 -88505.5252 -53367.6865 307.1318 -11983.3535 24.8211 455175.3303 -39.5266 -39.2998 SMD 2743500 -16.7548 -7.59218 -22.1371 0 -0 27.8321 PRESSURE: 2743500 -11343.7 187.571 65.3596 187.571 -11533.1 149.817 66.3482 170.377 -12841.5 GPRESSURE: 2743500 731.941 -50.2295 67.4568 -44.1295 857.521 309.685 74.6327 115.471 -896.776 PRESSAVG: 2743500 605.538 64.0773 49.6321 64.0773 558.451 -81.1604 47.4762 -62.1129 -1143.42 GPRESSAVG: 2743500 602.726 53.0189 55.7599 69.8084 570.538 -75.041 44.6924 -68.8257 -1138.23 ENERGY: 2743500 6413.2767 12247.2559 4958.1835 250.7031 -113762.2423 1354.6340 2.1967 0.0000 34965.0438 -53570.9487 306.3420 -88535.9925 -53397.9449 307.2746 -11906.0881 230.8956 454328.4263 6.8576 11.6786 SMD 2743600 -16.722 -7.32603 -21.9644 0 0 -32.5251 PRESSURE: 2743600 -11241 -116.803 69.8247 -116.803 -11527.8 -224.289 72.505 -203.975 -12797.9 GPRESSURE: 2743600 893.629 -88.0828 52.9929 -74.8116 464.612 -144.036 105.595 -85.6037 -1051.63 PRESSAVG: 2743600 546.01 60.6694 60.8723 60.6694 622.138 -20.3212 62.669 0.987306 -1147.39 GPRESSAVG: 2743600 558.392 69.1604 45.9713 52.0136 625.36 -19.7223 60.2359 -3.60238 -1151.43 ENERGY: 2743600 6343.7206 12187.0529 4944.7377 267.3071 -113590.1907 1016.5061 1.9624 0.0000 35140.9762 -53687.9278 307.8834 -88828.9041 -53498.8125 307.4402 -11855.5642 102.2026 454361.6816 6.9190 10.7750 SMD 2743700 -16.5401 -7.59157 -21.7252 0 0 -115.97 PRESSURE: 2743700 -11681.7 276.459 -322.638 276.459 -11941.6 -107.358 -317.893 -96.3636 -13432.4 GPRESSURE: 2743700 720.926 272.193 -274.979 298.996 277.122 22.2056 -336.392 -51.0964 -1348.72 PRESSAVG: 2743700 606.295 54.1095 -33.409 54.1095 481.883 -40.1958 -29.9815 -26.9836 -1138.63 GPRESSAVG: 2743700 608.446 53.9721 -33.7767 55.5644 477.113 -38.2479 -31.8148 -24.3752 -1134.82 ENERGY: 2743700 6403.6601 12206.6496 4951.1142 242.1400 -113311.7509 880.3228 0.7352 0.0000 34999.0682 -53628.0609 306.6401 -88627.1292 -53444.3894 307.6325 -12351.8918 -116.8893 455020.2394 -16.8178 -16.4198 SMD 2743800 -16.498 -7.71112 -21.8448 0 0 -74.7767 PRESSURE: 2743800 -11847.2 444.503 40.0186 444.503 -12078.6 92.6419 41.9139 109.163 -13302 GPRESSURE: 2743800 658.54 111.286 66.7235 183.906 519.643 -15.928 177.478 217.984 -1010.28 PRESSAVG: 2743800 728.128 90.6398 27.9839 90.6398 508.657 -25.2391 29.9309 -11.586 -1214.65 GPRESSAVG: 2743800 721.246 81.3457 29.0615 84.2487 512.91 -27.4145 39.8036 -10.4786 -1212.28 ENERGY: 2743800 6394.0658 12167.4202 4978.0207 238.8637 -113788.2515 1432.5660 2.2746 0.0000 34925.9199 -53649.1205 305.9992 -88575.0404 -53462.7278 306.5348 -12409.2583 55.9691 454256.2647 7.3782 7.2906 SMD 2743900 -16.6402 -7.83588 -22.3097 0 -0 86.399 PRESSURE: 2743900 -12100.4 124.351 196.623 124.351 -12113.8 -50.7167 203.932 -20.2898 -13738.4 GPRESSURE: 2743900 213.746 210.414 1.9848 187.576 373.449 26.7873 157.252 160.739 -1312.14 PRESSAVG: 2743900 823.964 72.547 -18.4727 72.547 492.938 10.4953 -12.6778 32.2728 -1289.04 GPRESSAVG: 2743900 817.404 75.7871 -22.3796 93.0537 493.846 7.33531 -26.3605 30.1502 -1287.55 ENERGY: 2743900 6382.3730 12251.9428 4965.8239 241.6140 -113537.0640 1148.4996 2.7981 0.0000 34882.8344 -53661.1782 305.6217 -88544.0126 -53473.9410 306.4876 -12650.8912 -241.6481 454124.9072 9.2875 7.9007 SMD 2744000 -16.6751 -8.25957 -22.1478 0 -0 29.8125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2744000 -11456.3 -262.885 33.2554 -262.885 -11699.2 -490.053 44.2269 -466.069 -13519.3 GPRESSURE: 2744000 927.322 -21.8548 27.3885 -27.0173 924.719 -536.896 -85.2768 -160.583 -1353.9 PRESSAVG: 2744000 635.78 20.5276 -77.0259 20.5276 632.819 -28.3735 -67.6439 0.0732876 -1237.41 GPRESSAVG: 2744000 639.493 27.577 -73.3082 12.2404 621.057 -37.6778 -55.0124 2.83783 -1238.72 TIMING: 2744000 CPU: 34052.7, 0.0229956/step Wall: 34052.7, 0.0229956/step, 28.8403 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2744000 6361.7252 12170.5146 4954.7275 241.1608 -113552.7879 1178.1295 3.0019 0.0000 34906.2187 -53737.3097 305.8266 -88643.5285 -53554.3519 307.1871 -12224.9364 166.0486 454152.8445 10.3966 7.2774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2744000 WRITING COORDINATES TO DCD FILE AT STEP 2744000 WRITING COORDINATES TO RESTART FILE AT STEP 2744000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2744000 FINISHED WRITING RESTART VELOCITIES SMD 2744100 -16.3333 -7.954 -22.077 0 -0 4.8593 PRESSURE: 2744100 -11361.5 -340.791 17.6584 -340.791 -11806.5 -413.798 26.7493 -387.077 -12928.5 GPRESSURE: 2744100 632.519 -80.5702 -28.7722 -97.1892 570.736 -126.532 -52.6994 -202.612 -943.033 PRESSAVG: 2744100 638.106 13.2837 -111.344 13.2837 575.282 -117.741 -102.019 -91.6629 -1211.37 GPRESSAVG: 2744100 624.637 18.3338 -106.314 13.8036 576.105 -106.835 -103.099 -80.3775 -1214.22 ENERGY: 2744100 6383.9995 12164.3968 4952.1863 264.3098 -113621.8439 1171.1491 2.6995 0.0000 34933.8621 -53749.2409 306.0688 -88683.1030 -53564.4907 307.0099 -12032.1434 86.7407 454223.2868 0.6716 -4.4922 SMD 2744200 -16.1032 -7.84525 -22.2703 0 -0 71.6739 PRESSURE: 2744200 -11533.1 -24.5349 -107.133 -24.5349 -11318.7 -100.201 -105.584 -76.7687 -13229.7 GPRESSURE: 2744200 475.666 -126.136 103.147 -25.046 739.96 110.911 11.1872 -70.5504 -1262.35 PRESSAVG: 2744200 571.81 98.2198 -55.3638 98.2198 740.85 19.9584 -47.6657 45.0787 -1297.58 GPRESSAVG: 2744200 584.09 77.6203 -60.1816 98.8876 739.723 19.6788 -49.5443 33.8183 -1296.04 ENERGY: 2744200 6433.7607 12107.6466 4921.2708 255.4300 -113676.9378 1215.1537 1.3698 0.0000 35002.8527 -53739.4534 306.6732 -88742.3062 -53564.6215 306.8196 -12027.1814 -15.5755 454115.3415 5.0272 9.2568 SMD 2744300 -15.7573 -7.62349 -22.3025 0 -0 82.5213 PRESSURE: 2744300 -11067.3 53.9604 -325.819 53.9604 -11835.5 68.2249 -330.072 83.6593 -13125.9 GPRESSURE: 2744300 827.17 -12.0702 -353.394 193.485 641.073 174.359 -108.998 173.742 -1004.11 PRESSAVG: 2744300 618.014 5.7077 -45.4889 5.7077 610.935 -100.518 -46.6571 -81.7687 -1237.55 GPRESSAVG: 2744300 619.502 11.5638 -49.9252 7.88606 611.843 -100.059 -38.3278 -85.0924 -1238.33 ENERGY: 2744300 6362.1312 12138.3277 4993.6322 273.5135 -113762.6851 1254.2242 1.7699 0.0000 34927.4830 -53811.6035 306.0129 -88739.0865 -53623.2354 307.7572 -12009.5744 154.7125 453360.1876 -2.8668 -2.3286 SMD 2744400 -15.3865 -7.7573 -22.3159 0 -0 86.8211 PRESSURE: 2744400 -11709 204.617 -416.69 204.617 -12127 62.4617 -418.11 80.0024 -13856 GPRESSURE: 2744400 456.55 -44.3153 -33.8264 263.077 453.921 60.7641 -2.54441 -22.6821 -1470.68 PRESSAVG: 2744400 656.67 72.1951 -104.222 72.1951 606.618 -46.8444 -103.737 -29.093 -1202.11 GPRESSAVG: 2744400 654.038 77.6546 -92.3593 67.1671 611.243 -50.6578 -109.4 -20.3931 -1193.82 ENERGY: 2744400 6367.9870 12294.2159 4944.9549 246.6602 -113723.9806 1066.2384 1.6236 0.0000 35049.1976 -53753.1029 307.0793 -88802.3006 -53569.4081 306.9413 -12563.9908 -186.7351 454600.5723 20.3940 23.8207 SMD 2744500 -15.3808 -8.34359 -22.4652 0 -0 138.316 PRESSURE: 2744500 -11467.7 51.6521 -103.654 51.6521 -11606 49.9418 -106.546 55.1976 -13176.5 GPRESSURE: 2744500 744.239 62.0289 -85.6835 -7.59983 648.194 -14.5147 43.1599 108.954 -850.49 PRESSAVG: 2744500 642.758 8.1981 -131.644 8.1981 449.817 53.5283 -133.849 64.3476 -1078.45 GPRESSAVG: 2744500 647.125 7.71875 -134.195 6.06736 454.117 60.0505 -140.076 53.7395 -1081.66 ENERGY: 2744500 6373.2357 12187.9463 4937.4290 247.2763 -113649.5225 1210.6381 1.8266 0.0000 34927.4914 -53763.6791 306.0130 -88691.1705 -53578.9890 306.9358 -12083.4163 180.6475 454510.2243 4.7100 6.5286 SMD 2744600 -15.6977 -8.13296 -21.6189 0 0 -155.998 PRESSURE: 2744600 -11381.2 445.999 -218.263 445.999 -12064.8 -77.1537 -214.533 -66.4455 -13855.4 GPRESSURE: 2744600 613.487 278.331 -211.47 146.598 172.724 277.742 -111.421 52.8705 -1532.59 PRESSAVG: 2744600 755.579 69.4365 -103.763 69.4365 445.36 83.1003 -105.211 86.4749 -1143.16 GPRESSAVG: 2744600 748.939 67.0437 -107.34 78.8468 436.525 83.8379 -101.603 82.3748 -1139.23 ENERGY: 2744600 6308.1280 12253.6516 5027.0878 255.2088 -113413.4230 842.8849 2.2830 0.0000 34982.8977 -53741.2811 306.4984 -88724.1788 -53555.3390 307.4131 -12433.7897 -248.7921 454821.0945 19.2605 15.4108 SMD 2744700 -16.061 -8.11201 -21.5693 0 0 -173.589 PRESSURE: 2744700 -11264.5 116.94 -386.82 116.94 -12155.8 -49.3845 -381.255 -30.5304 -13418.4 GPRESSURE: 2744700 1035.5 32.5548 -187.605 36.117 318.764 0.0711442 -112.541 118.078 -961.588 PRESSAVG: 2744700 784.098 15.2192 -110.019 15.2192 439.068 51.7982 -106.44 68.9231 -1202.67 GPRESSAVG: 2744700 788.917 20.1137 -107.291 8.9607 445.351 44.89 -103.87 77.1292 -1204.3 ENERGY: 2744700 6408.6895 12272.5391 4937.4179 254.4473 -113886.0076 1290.6555 1.4764 0.0000 35040.6829 -53680.0991 307.0047 -88720.7820 -53504.9789 307.5807 -12279.5570 130.8906 453590.9796 6.8311 9.9897 SMD 2744800 -16.0616 -8.43553 -21.9052 0 0 -57.2448 PRESSURE: 2744800 -11482.8 -97.1206 -231.494 -97.1206 -11940.1 83.0599 -230.467 105.461 -13557.1 GPRESSURE: 2744800 712.231 -28.9689 -159.484 98.0114 298.925 190.204 -30.5257 193.694 -1160.26 PRESSAVG: 2744800 800.534 -32.3027 -18.9907 -32.3027 486.107 68.1898 -14.4747 89.8073 -1340.27 GPRESSAVG: 2744800 793.411 -32.715 -22.4363 -31.6812 486.666 61.9571 -10.81 79.6074 -1340.17 ENERGY: 2744800 6340.2592 12259.3699 5007.9569 237.9784 -113732.1654 1125.9502 1.4350 0.0000 35069.6835 -53689.5321 307.2588 -88759.2156 -53500.4221 307.6869 -12326.6869 -49.7004 454450.1454 -17.8766 -20.0326 SMD 2744900 -16.0895 -8.22489 -21.742 0 0 -114.298 PRESSURE: 2744900 -11783.5 407.114 -200.04 407.114 -11750.2 -33.1502 -200.638 -10.6167 -13614.3 GPRESSURE: 2744900 338.147 188.574 -105.332 248.778 359.845 -30.3224 -239.811 37.8607 -1109.11 PRESSAVG: 2744900 687.16 117.655 -93.7368 117.655 548.385 37.6397 -95.4914 59.6428 -1265.83 GPRESSAVG: 2744900 694.174 115.171 -85.0231 109.234 545.512 37.4847 -98.4755 72.5608 -1267.9 ENERGY: 2744900 6350.4539 12158.7253 4951.0575 241.1953 -113544.4341 1048.8642 1.9843 0.0000 35150.2229 -53641.9307 307.9644 -88792.1536 -53459.1038 307.7380 -12382.6572 -137.0398 454441.4415 -10.0959 -9.4056 SMD 2745000 -16.0038 -8.68134 -21.9641 0 0 -37.4701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2745000 -11810.5 117.705 -287.095 117.705 -12032.7 149.563 -279.474 173.132 -13541.4 GPRESSURE: 2745000 526.992 -122.893 -36.5673 61.9029 400.952 -56.978 -102.334 8.13526 -1206.17 PRESSAVG: 2745000 629.408 91.0494 -9.14145 91.0494 508.587 112.076 -4.8683 133.165 -1192.65 GPRESSAVG: 2745000 631.314 86.5266 -9.89364 88.817 517.123 117.301 -4.50672 131.12 -1190.69 TIMING: 2745000 CPU: 34075.7, 0.0229783/step Wall: 34075.7, 0.0229783/step, 28.8123 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2745000 6361.4719 12185.0196 5043.8755 264.8559 -113928.8482 1181.8612 2.4694 0.0000 35265.6311 -53623.6636 308.9755 -88889.2947 -53443.3779 308.1794 -12461.5372 -92.7434 453932.4282 -18.2186 -14.0846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2745000 WRITING COORDINATES TO DCD FILE AT STEP 2745000 WRITING COORDINATES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART VELOCITIES SMD 2745100 -15.9958 -8.41889 -22.0872 0 -0 4.92044 PRESSURE: 2745100 -11463 294.516 -49.22 294.516 -11805.8 3.46244 -44.4255 31.8504 -13756.2 GPRESSURE: 2745100 709.696 94.7562 157.892 109.974 631.915 67.3765 162.863 -93.6302 -1279.72 PRESSAVG: 2745100 763.181 14.7753 -32.0459 14.7753 523.191 78.2801 -24.9955 107.085 -1321.77 GPRESSAVG: 2745100 764.655 15.4437 -35.2518 19.3167 519.583 76.4742 -29.6216 97.0423 -1328.13 ENERGY: 2745100 6387.8988 12125.0208 4988.4497 243.0780 -113800.5541 1134.9091 3.6425 0.0000 35269.9824 -53647.5728 309.0137 -88917.5552 -53465.2727 308.2941 -12341.6899 20.6305 454392.6865 -11.7994 -14.6295 SMD 2745200 -16.4874 -7.94609 -22.6309 0 -0 193.469 PRESSURE: 2745200 -11119 22.9482 -14.3127 22.9482 -11513.1 14.2241 -14.8926 36.7206 -13506 GPRESSURE: 2745200 1308.77 -125.701 55.0386 -115.887 769.222 22.9322 -142.671 -65.028 -1026.66 PRESSAVG: 2745200 685.863 -80.1827 31.2308 -80.1827 649.326 -52.9574 35.5671 -27.872 -1306.6 GPRESSAVG: 2745200 682.081 -62.1586 24.1288 -80.7078 639.263 -54.0208 37.016 -15.5874 -1298.87 ENERGY: 2745200 6399.2962 12149.9695 4984.8269 241.8508 -114014.1575 1411.9121 2.0018 0.0000 35154.1632 -53670.1369 307.9989 -88824.3001 -53484.1876 307.5263 -12046.0592 350.4422 454529.7883 9.5288 7.4911 SMD 2745300 -16.8368 -7.4876 -22.6876 0 -0 212.813 PRESSURE: 2745300 -11694.4 327.349 310.918 327.349 -12155.4 -123.771 306.097 -97.2283 -13806.8 GPRESSURE: 2745300 612.044 236.982 157.157 305.442 178.604 -70.7672 296.705 -76.8218 -1568.97 PRESSAVG: 2745300 733.328 36.6373 9.33108 36.6373 491.038 17.6042 7.81495 40.8193 -1216.2 GPRESSAVG: 2745300 724.918 30.2014 8.91621 42.2158 498.086 23.0285 6.41137 31.1357 -1220.63 ENERGY: 2745300 6361.1301 12150.4006 5016.1397 255.2348 -113677.7313 1192.2188 1.5159 0.0000 35080.7231 -53620.3683 307.3555 -88701.0914 -53430.3506 307.3418 -12552.2092 -259.4408 455622.5916 2.7207 0.7908 SMD 2745400 -16.6006 -7.54688 -22.6712 0 -0 206.754 PRESSURE: 2745400 -11988.1 109.715 248.196 109.715 -11904.4 35.5045 245.236 69.4729 -13304.6 GPRESSURE: 2745400 475.431 71.6608 205.688 -142.92 363.822 -105.733 198.662 -162.899 -956.617 PRESSAVG: 2745400 624.857 77.3389 78.6698 77.3389 619.686 28.9383 75.073 56.1398 -1176.83 GPRESSAVG: 2745400 628.716 79.0443 72.6791 83.1832 614.221 33.6108 80.0662 60.4146 -1173.78 ENERGY: 2745400 6390.3010 12083.2785 4971.4786 253.2277 -113755.1216 1369.8558 2.4818 0.0000 35191.5125 -53492.9856 308.3261 -88684.4981 -53306.7199 308.4403 -12399.0144 -39.1214 455351.6311 22.5712 23.0517 SMD 2745500 -16.5318 -7.37117 -22.4977 0 -0 146.145 PRESSURE: 2745500 -11335.3 333.659 104.026 333.659 -11478.2 457.239 100.959 486.718 -13196.5 GPRESSURE: 2745500 897.543 274.923 -82.9139 390.41 831.898 282.906 -219.918 227.302 -1043.4 PRESSAVG: 2745500 697.159 76.4917 163.65 76.4917 487.011 69.1444 158.745 102.407 -1131.1 GPRESSAVG: 2745500 704.155 71.3719 168.891 65.5613 490.192 58.9203 162.183 107.002 -1133.29 ENERGY: 2745500 6424.9477 12100.4838 4938.1544 247.1653 -113754.1192 1524.6811 2.6645 0.0000 35028.9106 -53487.1119 306.9015 -88516.0224 -53301.7849 307.4055 -12003.3332 228.6808 454530.0426 17.6892 20.3525 SMD 2745600 -16.0771 -7.34589 -22.3885 0 -0 107.858 PRESSURE: 2745600 -11848.6 -32.283 263.449 -32.283 -11957.3 475.939 258.785 497.092 -13655.3 GPRESSURE: 2745600 453.604 126.415 -102.051 90.3854 299.916 343.884 -102.068 300.577 -1445.77 PRESSAVG: 2745600 682.138 80.2695 64.2208 80.2695 531.103 110.062 61.2726 137.71 -1184.24 GPRESSAVG: 2745600 677.599 71.331 68.1459 79.5638 527.21 112.874 52.3874 127.299 -1185.3 ENERGY: 2745600 6395.1555 12110.1298 4985.7934 245.7185 -113530.0582 1137.7074 1.7535 0.0000 35168.1908 -53485.6093 308.1218 -88653.8001 -53302.2527 308.0382 -12487.0636 -230.7494 454841.6030 9.6668 6.5022 SMD 2745700 -15.8567 -8.1215 -22.3094 0 -0 80.0534 PRESSURE: 2745700 -12318.5 36.8707 99.8813 36.8707 -11725.4 51.3809 93.735 74.5076 -13636.6 GPRESSURE: 2745700 238.601 154.736 -27.4539 51.0907 147.299 43.8483 -48.4513 53.9963 -1619.03 PRESSAVG: 2745700 748.064 156.312 -31.1729 156.312 554.734 87.9008 -36.7946 109.312 -1265.32 GPRESSAVG: 2745700 752.274 156.098 -30.9246 162.926 555.983 91.3314 -34.4571 109.766 -1280.16 ENERGY: 2745700 6347.1062 12139.4437 4991.3011 231.1484 -113534.5160 1184.2160 1.4063 0.0000 35219.0863 -53420.8080 308.5677 -88639.8943 -53230.5242 307.8451 -12560.1766 -411.0448 456109.6067 12.4926 9.3644 SMD 2745800 -15.867 -7.91216 -22.1302 0 -0 17.4464 PRESSURE: 2745800 -11376.2 -152.1 -307.352 -152.1 -11905.8 60.5133 -304.657 85.2841 -12811 GPRESSURE: 2745800 741.733 -65.8845 -160.975 -85.9113 288.107 98.8695 -64.9806 -180.128 -926.558 PRESSAVG: 2745800 676.292 71.2822 -36.8767 71.2822 464.21 35.7065 -37.9516 59.2259 -1132.53 GPRESSAVG: 2745800 675.477 74.3991 -31.4034 74.4819 465.147 31.4071 -25.4491 74.2718 -1123.06 ENERGY: 2745800 6452.4221 12174.6416 4990.4170 237.9547 -113799.1322 1377.0444 1.9529 0.0000 35226.1516 -53338.5479 308.6296 -88564.6995 -53155.0423 308.7940 -12031.0120 34.4272 456038.3213 2.6574 5.8559 SMD 2745900 -16.1227 -7.43021 -22.6604 0 -0 201.273 PRESSURE: 2745900 -11598.4 -21.084 -62.3268 -21.084 -11767.5 130.319 -59.9437 150.555 -13578.8 GPRESSURE: 2745900 544.088 286.378 -57.4603 211.904 356.911 149.313 80.2241 -89.035 -1485.77 PRESSAVG: 2745900 555.892 32.0407 19.4505 32.0407 519.316 135.9 22.4786 161.358 -1099.42 GPRESSAVG: 2745900 551.572 50.3855 11.0139 28.5805 524.71 140.13 17.8487 142.76 -1099.65 ENERGY: 2745900 6362.6995 12284.7443 4961.5764 241.7506 -113558.8683 1252.6532 1.7482 0.0000 35005.6689 -53448.0272 306.6979 -88453.6961 -53266.7504 309.2179 -12314.9042 -194.9225 455446.8472 -8.0714 -7.7903 SMD 2746000 -16.0969 -7.38441 -22.631 0 -0 190.73 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2746000 -11919.5 -306.181 232.044 -306.181 -11925 491.691 232.785 509.031 -13064.5 GPRESSURE: 2746000 704.515 60.2286 81.2348 -132.69 441.535 343.358 278.951 514.044 -993.429 PRESSAVG: 2746000 587.716 45.3048 52.0926 45.3048 551.722 180.268 51.0665 201.713 -1124.21 GPRESSAVG: 2746000 589.012 40.327 46.4175 43.3624 553.143 176.785 51.8398 207.216 -1119.51 TIMING: 2746000 CPU: 34098.6, 0.0229162/step Wall: 34098.6, 0.0229162/step, 28.728 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2746000 6353.6708 12310.5043 4989.6045 253.9755 -113509.6862 1015.8884 1.2516 0.0000 35055.8897 -53528.9013 307.1379 -88584.7910 -53341.9285 308.2464 -12302.9604 50.8738 454402.4320 5.0748 7.5481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2746000 WRITING COORDINATES TO DCD FILE AT STEP 2746000 WRITING COORDINATES TO RESTART FILE AT STEP 2746000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2746000 FINISHED WRITING RESTART VELOCITIES SMD 2746100 -15.7524 -7.34009 -22.3672 0 -0 98.7293 PRESSURE: 2746100 -12177.1 -35.1353 -10.7016 -35.1353 -12087.5 182.013 -11.6275 202.257 -13382.2 GPRESSURE: 2746100 241.771 -139.813 209.854 -82.8864 240.847 74.6121 -63.4906 209.136 -1338.06 PRESSAVG: 2746100 627.432 44.695 60.8094 44.695 578.886 54.0495 57.572 73.6686 -1080.63 GPRESSAVG: 2746100 631.22 28.4238 71.3893 45.6261 581.274 64.637 58.9682 75.7606 -1084.92 ENERGY: 2746100 6448.7806 12390.3052 4991.6750 251.5512 -113538.4753 1015.0080 1.5731 0.0000 34975.7331 -53463.8490 306.4356 -88439.5821 -53279.3838 308.0415 -12548.9526 -285.1482 454706.1872 41.8943 42.5255 SMD 2746200 -15.6165 -7.70516 -22.2387 0 -0 53.7408 PRESSURE: 2746200 -12163.1 -189.265 -84.3767 -189.265 -12002 229.099 -82.8645 245.352 -13083.3 GPRESSURE: 2746200 108.563 -119.907 30.4372 -23.6599 525.296 201.275 53.7284 25.7214 -1132.8 PRESSAVG: 2746200 556.245 130.157 84.0818 130.157 559.355 163.012 84.8921 176.947 -1114.9 GPRESSAVG: 2746200 556.827 134.407 79.2604 128.098 547.723 152.14 77.2547 165.281 -1115.51 ENERGY: 2746200 6434.7047 12239.1553 5008.6593 237.4508 -113385.0987 1037.1208 1.9791 0.0000 35055.5368 -53370.4920 307.1348 -88426.0288 -53187.8313 308.2811 -12416.1150 -166.3134 455208.4477 0.2343 -3.6527 SMD 2746300 -15.6712 -7.72881 -22.3072 0 -0 77.2054 PRESSURE: 2746300 -11746.5 -198.606 258.609 -198.606 -11542.5 215.993 259.703 225.033 -12575.7 GPRESSURE: 2746300 859.886 -238.161 238.072 -144.27 939.014 260.102 264.954 155.383 -729.347 PRESSAVG: 2746300 661.429 -8.39559 124.338 -8.39559 456.068 98.4835 125.811 110.975 -1038.26 GPRESSAVG: 2746300 661.274 -1.00955 126.709 -2.47631 457.399 98.3897 124.574 116.166 -1032.7 ENERGY: 2746300 6423.9916 12350.8848 4985.0166 251.0505 -113796.4957 1314.6243 1.6213 0.0000 35183.9776 -53285.3290 308.2601 -88469.3066 -53101.5902 308.5407 -11954.8985 356.5174 454557.4275 26.4134 28.6592 SMD 2746400 -15.785 -7.90914 -22.0403 0 0 -15.8878 PRESSURE: 2746400 -11855.8 -47.6225 -3.80067 -47.6225 -11598.9 271.381 -0.734505 282.71 -13220.9 GPRESSURE: 2746400 484.978 -138.392 126.352 13.8293 734.651 231.489 -122.706 148.651 -1253.47 PRESSAVG: 2746400 612.503 -21.9125 120.356 -21.9125 498.834 70.8092 122.218 80.3355 -1171.22 GPRESSAVG: 2746400 601.511 -25.6073 120.679 -10.6924 508.078 68.4903 125.348 84.5325 -1171.26 ENERGY: 2746400 6410.2074 12315.7042 5033.9499 240.3715 -113573.1687 1220.8383 2.5194 0.0000 34933.6441 -53415.9339 306.0669 -88349.5780 -53229.5743 308.3175 -12225.2010 -11.2797 455278.7340 -19.9595 -20.5568 SMD 2746500 -15.851 -7.64437 -21.8434 0 0 -84.6303 PRESSURE: 2746500 -11725.6 162.246 -261.815 162.246 -11402.7 188.972 -256.72 202.5 -13668.2 GPRESSURE: 2746500 430.206 -33.6057 -114.629 45.7077 702.394 303.978 -132.667 154.963 -1428.58 PRESSAVG: 2746500 556.023 19.1938 -109.431 19.1938 598.721 37.4058 -104.092 49.4749 -1108.07 GPRESSAVG: 2746500 562.595 15.7759 -106.883 -2.20516 587.916 45.401 -102.87 42.5494 -1113.17 ENERGY: 2746500 6322.5735 12160.4668 5043.0431 256.6226 -113514.1467 1152.5826 1.7025 0.0000 35172.3972 -53404.7582 308.1587 -88577.1554 -53214.6727 307.3161 -12265.4708 -98.6603 455253.8189 15.5572 12.4486 SMD 2746600 -15.9032 -7.37879 -22.1202 0 -0 11.1945 PRESSURE: 2746600 -11096.3 144.549 -3.72101 144.549 -12032.9 -413.852 0.768676 -393.341 -13113.4 GPRESSURE: 2746600 763.881 127.881 -63.6549 -66.3765 216.989 -290.163 31.123 -248.307 -968.855 PRESSAVG: 2746600 506.842 -27.5064 3.81137 -27.5064 579.393 -2.06077 8.53246 15.7317 -1087.79 GPRESSAVG: 2746600 507.228 -28.9143 -11.0891 -20.4764 581.217 -1.66127 10.3487 21.3852 -1086.1 ENERGY: 2746600 6361.7683 12151.1756 5031.3458 254.8736 -113753.9225 1394.8095 2.4271 0.0000 35175.9548 -53381.5677 308.1898 -88557.5226 -53191.7038 307.8505 -12080.8535 4.0049 454952.5299 -0.5169 0.7802 SMD 2746700 -15.6204 -8.09936 -21.7371 0 0 -122.251 PRESSURE: 2746700 -11744.8 -5.68486 -173.794 -5.68486 -11114.6 -41.3482 -168.364 -26.4911 -13517.3 GPRESSURE: 2746700 405.728 -168.662 -271.303 -223.099 846.679 -57.4006 -204.907 -9.28788 -1268.41 PRESSAVG: 2746700 541.233 22.7292 86.1166 22.7292 634.302 -74.6876 91.0767 -58.9701 -1185.97 GPRESSAVG: 2746700 551.808 34.3616 90.5947 20.0735 629.304 -78.2159 87.3607 -55.537 -1182.31 ENERGY: 2746700 6451.8370 12247.9663 4979.9802 252.8268 -113873.0183 1458.1669 1.3097 0.0000 35123.8599 -53357.0714 307.7334 -88480.9313 -53172.7955 307.9457 -12125.5359 -5.3359 455086.2617 -3.4791 -0.3979 SMD 2746800 -14.8012 -8.18365 -22.1907 0 -0 34.9876 PRESSURE: 2746800 -11362.2 -361.138 53.1384 -361.138 -11703.7 -136.12 45.7047 -125.389 -13160.9 GPRESSURE: 2746800 616.473 -376.837 -6.3515 -124.48 564.612 -65.8675 6.32042 -110.216 -1068.34 PRESSAVG: 2746800 714.795 -60.8041 1.1607 -60.8041 525.898 -48.1463 1.45222 -33.1899 -1255.63 GPRESSAVG: 2746800 701.488 -64.0967 16.2037 -56.8729 530.285 -48.7896 12.9978 -42.0173 -1258.02 ENERGY: 2746800 6421.1057 12157.8563 5037.1007 278.3965 -113527.5853 1237.4866 1.6144 0.0000 35172.3918 -53221.6332 308.1586 -88394.0250 -53038.5520 308.3340 -12075.5867 37.5817 455860.2694 -4.9776 -8.7497 SMD 2746900 -14.849 -8.04069 -22.3767 0 -0 99.2455 PRESSURE: 2746900 -11401.1 -54.5515 93.7625 -54.5515 -11692 -306.501 92.1324 -295.393 -12934.1 GPRESSURE: 2746900 699.134 -38.5486 123.891 -181.379 738.176 -310.503 45.3424 -91.1483 -978.908 PRESSAVG: 2746900 710.684 -67.1958 70.6595 -67.1958 493.655 -55.6505 66.5033 -44.9984 -1186.83 GPRESSAVG: 2746900 715.785 -67.1815 57.4868 -69.1075 496.564 -49.3357 64.0125 -33.5105 -1179.27 ENERGY: 2746900 6275.3742 12280.3715 5067.0380 257.5302 -113728.0010 1283.4333 0.6125 0.0000 35289.3084 -53274.3329 309.1830 -88563.6413 -53085.0334 308.7548 -12009.0508 152.8007 455674.8364 5.8365 11.0251 SMD 2747000 -15.8187 -8.02507 -21.981 0 0 -38.5742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2747000 -11470.5 -225.121 207.391 -225.121 -11778.1 -381.547 206.726 -381.9 -13141 GPRESSURE: 2747000 622.118 -210.397 98.9441 -28.7175 392.253 -225.825 200.054 -195.882 -1246.74 PRESSAVG: 2747000 707.903 -68.077 68.4249 -68.077 566.719 -0.095422 66.8135 4.29418 -1212.82 GPRESSAVG: 2747000 713.719 -85.3416 66.538 -59.6289 567.801 -4.73531 57.8445 -0.543906 -1220.91 TIMING: 2747000 CPU: 34121.6, 0.0229551/step Wall: 34121.6, 0.0229551/step, 28.7704 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2747000 6383.1226 12272.3553 5056.3761 256.9675 -113450.0999 1203.3851 0.3712 0.0000 35065.7463 -53211.7757 307.2243 -88277.5220 -53018.7195 308.7831 -12129.8503 -77.4577 456496.7245 20.6012 20.2039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2747000 WRITING COORDINATES TO DCD FILE AT STEP 2747000 WRITING COORDINATES TO RESTART FILE AT STEP 2747000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2747000 FINISHED WRITING RESTART VELOCITIES SMD 2747100 -16.1803 -7.75567 -21.9187 0 0 -60.5397 PRESSURE: 2747100 -11554.7 -141.95 -102.096 -141.95 -11142.1 -188.236 -102.527 -179.433 -13503.9 GPRESSURE: 2747100 578.982 58.4546 90.9923 -132.455 927.722 35.0379 87.9626 69.397 -961.45 PRESSAVG: 2747100 608.001 -13.2388 23.2795 -13.2388 589.367 4.87913 24.0017 7.51928 -1250.09 GPRESSAVG: 2747100 606.57 0.175857 33.8536 -21.8213 586.128 7.24532 27.3939 23.6615 -1242.12 ENERGY: 2747100 6329.7322 12313.1031 5007.4325 255.1179 -113449.6014 1223.6392 1.0415 0.0000 35143.9620 -53175.5730 307.9095 -88319.5350 -52988.4683 308.5035 -12066.9035 181.7514 455879.0231 -17.5749 -16.4752 SMD 2747200 -15.7159 -7.38701 -21.6981 0 0 -137.534 PRESSURE: 2747200 -11998.7 -33.8177 -270.696 -33.8177 -12053.4 24.3244 -273.805 28.2149 -14354.8 GPRESSURE: 2747200 295.015 -83.111 -149.114 -17.6146 336.757 55.1346 -143.221 1.76864 -1760.74 PRESSAVG: 2747200 686.305 95.5158 15.8624 95.5158 611.428 -43.2875 13.9163 -37.2728 -1312.47 GPRESSAVG: 2747200 683.78 83.2416 11.2054 93.6628 615.279 -53.5799 9.06823 -45.8761 -1316.49 ENERGY: 2747200 6457.3410 12214.5928 5021.8565 261.8942 -113472.3491 1084.2252 1.4808 0.0000 35273.5840 -53157.3746 309.0452 -88430.9586 -52974.6532 309.0194 -12802.2879 -376.3225 455816.0559 -4.9118 -5.8111 LDB: ============= START OF LOAD BALANCING ============== 34133.8 LDB: ============== END OF LOAD BALANCING =============== 34133.8 SMD 2747300 -15.77 -7.77807 -21.5551 0 0 -187.543 PRESSURE: 2747300 -11635.4 -121.741 188.113 -121.741 -11873 -5.17884 182.674 0.697299 -14191.5 GPRESSURE: 2747300 620.456 -84.2986 172.52 -144.691 256.421 81.3629 108.886 86.138 -2003.54 PRESSAVG: 2747300 743.19 19.4815 100.22 19.4815 589.513 -3.54099 98.1392 -0.454921 -1278.42 GPRESSAVG: 2747300 739.993 25.0293 106.52 16.3082 593.539 -1.81064 103.993 -2.32728 -1278.03 ENERGY: 2747300 6449.4903 12314.6789 5005.2045 250.0642 -113281.8675 1138.3601 0.7134 0.0000 35006.7712 -53116.5849 306.7076 -88123.3561 -52936.3286 308.7557 -12566.6146 -375.5554 455430.3062 18.0948 18.5014 LDB: ============= START OF LOAD BALANCING ============== 34136.1 LDB: TIME 34136.1 LOAD: AVG 1.51009 MAX 1.5482 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22636 LDB: TIME 34136.1 LOAD: AVG 1.51009 MAX 1.5482 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22636 LDB: ============== END OF LOAD BALANCING =============== 34136.1 SMD 2747400 -15.7748 -7.63904 -21.8555 0 0 -83.5396 PRESSURE: 2747400 -11055.8 -57.3744 32.9019 -57.3744 -11693.2 -157.043 28.6722 -148.814 -13958.8 GPRESSURE: 2747400 1118.61 50.8511 138.991 36.2369 691.14 -23.0345 113.848 -66.2051 -1402.88 PRESSAVG: 2747400 677.139 51.47 21.9532 51.47 588.43 -71.2246 13.4363 -66.5804 -1332.06 GPRESSAVG: 2747400 675.434 56.7096 11.4268 58.3507 585.737 -70.5913 17.7166 -65.4834 -1339.07 ENERGY: 2747400 6424.2612 12206.7036 4983.9543 257.6061 -113436.9110 1282.2189 1.0700 0.0000 35191.2564 -53089.8406 308.3239 -88281.0969 -52907.4528 309.2838 -12235.9507 135.6224 455046.6963 -22.1653 -25.9668 SMD 2747500 -15.8543 -7.79636 -22.2021 0 -0 36.523 PRESSURE: 2747500 -11579.2 -95.738 -392.711 -95.738 -11279.3 -34.3632 -396.377 -16.8722 -13003 GPRESSURE: 2747500 869.071 -10.7711 -45.074 103.438 1022.04 -127.057 53.3899 -124.236 -737.668 PRESSAVG: 2747500 703.593 -36.5033 -86.4861 -36.5033 556.952 -90.0027 -88.1534 -78.2616 -1289.68 GPRESSAVG: 2747500 706.326 -46.2087 -77.3261 -31.0567 551.602 -88.6781 -89.6405 -83.8292 -1280.23 ENERGY: 2747500 6418.9025 12170.4834 4972.3804 247.0851 -113524.3846 1123.8435 1.6712 0.0000 35305.4069 -53284.6116 309.3240 -88590.0185 -53106.3527 308.9839 -11953.8334 384.4796 454398.6802 -9.7107 -7.4349 SMD 2747600 -16.0413 -7.89409 -22.3788 0 -0 97.5499 PRESSURE: 2747600 -11954.2 -281.416 104.046 -281.416 -11578.5 -525.917 88.7993 -503.398 -13189.1 GPRESSURE: 2747600 391.929 -270.74 290.319 -102.264 625.926 -437.316 117.121 -476.695 -1252.82 PRESSAVG: 2747600 663.019 -93.6851 -93.5724 -93.6851 612.822 -83.6805 -103.152 -62.7117 -1247.19 GPRESSAVG: 2747600 664.542 -80.2469 -99.4209 -100.152 614.882 -82.005 -106.35 -56.7847 -1246.77 ENERGY: 2747600 6473.2458 12226.6552 5021.8011 251.8077 -113356.9030 1082.7591 2.9697 0.0000 35065.2334 -53232.4312 307.2198 -88297.6645 -53040.9624 308.1271 -12240.6083 -78.3211 454651.5824 9.5513 10.8852 SMD 2747700 -16.1643 -8.12219 -22.0017 0 0 -33.8009 PRESSURE: 2747700 -11616.6 -337.167 -407.058 -337.167 -12011.9 154.614 -413.972 176.475 -13669.1 GPRESSURE: 2747700 766.647 -238.506 -104.685 -178.857 510.907 198.854 -361.089 185.737 -1469.76 PRESSAVG: 2747700 689.268 -0.773615 -89.9562 -0.773615 590.55 33.6199 -99.8794 58.3612 -1243.12 GPRESSAVG: 2747700 697.983 -7.25775 -83.3393 0.852033 591.92 29.5655 -109.667 51.7495 -1244.11 ENERGY: 2747700 6523.7557 12348.7256 5011.4812 230.1541 -113611.0136 1250.4149 1.7957 0.0000 34972.9588 -53271.7276 306.4113 -88244.6864 -53092.6460 308.6049 -12432.5289 -64.0701 454664.2280 12.2316 15.2654 SMD 2747800 -16.1571 -8.31641 -21.9499 0 0 -52.1555 PRESSURE: 2747800 -11537.4 187.908 -281.635 187.908 -11519.8 131.626 -284.132 160.94 -13959.5 GPRESSURE: 2747800 890.97 194.307 -137.49 156.499 879.704 17.7224 -219.926 113.814 -1377.39 PRESSAVG: 2747800 719.53 -31.5646 -154.578 -31.5646 634.546 49.7448 -158.393 74.8204 -1237.45 GPRESSAVG: 2747800 717.758 -32.7907 -155.992 -27.8278 634.737 54.6834 -152.952 84.0982 -1238.85 ENERGY: 2747800 6426.4785 12265.0762 4987.3405 245.0207 -113981.7133 1418.8537 2.6644 0.0000 35349.2116 -53287.0677 309.7078 -88636.2793 -53103.6120 308.5424 -12338.9314 131.0949 454259.8692 38.8753 37.8815 SMD 2747900 -16.0153 -8.07154 -21.9585 0 0 -49.5176 PRESSURE: 2747900 -11539.9 254.777 -395.583 254.777 -12102.5 42.3274 -404.009 64.4959 -13285.7 GPRESSURE: 2747900 599.868 135.1 -280.418 192.706 400.468 49.3431 -286.755 321.607 -1067.17 PRESSAVG: 2747900 702.394 -2.23636 -116.958 -2.23636 627.111 -50.3064 -122.885 -23.3588 -1362.21 GPRESSAVG: 2747900 692.837 4.80597 -125.755 -5.87577 628.88 -46.0304 -121.021 -29.0686 -1362.92 ENERGY: 2747900 6393.9160 12053.8569 5010.1213 232.8043 -113471.0904 1137.5944 3.4201 0.0000 35300.2171 -53339.1602 309.2785 -88639.3773 -53155.3349 309.2548 -12309.3620 -22.2767 455319.3780 -10.9005 -13.7356 SMD 2748000 -15.9516 -7.92932 -22.2067 0 -0 36.3819 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2748000 -11732.8 -185.407 -191.56 -185.407 -11960.2 -168.189 -194.476 -138.055 -13720.5 GPRESSURE: 2748000 304.531 -155.397 -24.7341 -26.3697 396.411 21.4706 10.774 -72.3206 -1445.1 PRESSAVG: 2748000 613.625 52.904 -15.8659 52.904 555.315 -22.2229 -21.55 4.88152 -1183.84 GPRESSAVG: 2748000 628.123 51.1763 -14.2989 46.7769 545.919 -27.576 -18.888 2.40994 -1186.06 TIMING: 2748000 CPU: 34144.5, 0.0229594/step Wall: 34144.5, 0.0229594/step, 28.7694 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2748000 6513.2959 12115.7058 5032.2215 246.7713 -113699.5272 1085.6309 4.5240 0.0000 35432.4431 -53268.9347 310.4370 -88701.3778 -53083.7094 308.9619 -12471.1772 -248.0513 456411.5043 -4.9667 -4.0064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2748000 WRITING COORDINATES TO DCD FILE AT STEP 2748000 WRITING COORDINATES TO RESTART FILE AT STEP 2748000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2748000 FINISHED WRITING RESTART VELOCITIES SMD 2748100 -16.1877 -8.1004 -21.9556 0 0 -51.2193 PRESSURE: 2748100 -11714.9 -152.749 -39.9069 -152.749 -11830.2 103.854 -36.213 140.866 -13785.9 GPRESSURE: 2748100 172.167 -143.455 150.724 91.7546 213.66 146.451 -67.3077 164.154 -1529.76 PRESSAVG: 2748100 752.911 -79.9437 3.95097 -79.9437 633.588 0.709546 0.556674 33.7162 -1372.97 GPRESSAVG: 2748100 753.903 -79.1031 17.1024 -79.0444 627.885 5.28577 -5.96609 36.8951 -1375.84 ENERGY: 2748100 6500.6777 12308.1168 4979.2462 244.6109 -113641.3148 1181.2051 6.8927 0.0000 35084.1777 -53336.3877 307.3857 -88420.5654 -53152.1268 309.3233 -12443.6917 -381.3121 457092.5866 4.5110 1.9819 SMD 2748200 -16.0851 -8.05007 -22.0445 0 0 -20.655 PRESSURE: 2748200 -11309.7 34.2058 -11.1786 34.2058 -10899.1 -211.788 -10.3046 -176.74 -13497.7 GPRESSURE: 2748200 913.146 -45.1982 -63.5363 -21.6262 1189.65 -31.917 42.4926 -183.534 -1211.35 PRESSAVG: 2748200 748.862 25.3334 7.8033 25.3334 543.828 -50.8712 10.6606 -16.708 -1272.5 GPRESSAVG: 2748200 743.57 19.376 7.69729 29.6247 554.2 -54.4307 19.3739 -16.9677 -1266.57 ENERGY: 2748200 6452.4423 12273.7184 5036.1456 249.0611 -113574.4291 1113.3431 6.7083 0.0000 35145.6951 -53297.3151 307.9247 -88443.0102 -53111.1533 308.1802 -11902.1604 297.1500 456021.6506 6.7302 10.3992 SMD 2748300 -16.0212 -7.79463 -21.9859 0 0 -41.3589 PRESSURE: 2748300 -11859.9 450.451 134.686 450.451 -11847.3 -374.191 131.663 -349.737 -13388.5 GPRESSURE: 2748300 554.522 286.233 -41.9645 70.6828 305.011 -115.768 -123.467 -30.4776 -1096.41 PRESSAVG: 2748300 653.559 122.462 -2.06997 122.462 574.331 -96.7702 -2.179 -67.6911 -1254.95 GPRESSAVG: 2748300 650.165 120.21 -0.976592 111.434 570.964 -104.766 -4.75876 -67.3814 -1253.08 ENERGY: 2748300 6497.6455 12251.3870 4997.6955 254.9947 -113874.5637 1318.4517 4.1106 0.0000 35256.5520 -53293.7266 308.8960 -88550.2786 -53108.4465 309.1170 -12365.2279 -78.9597 454622.9749 -9.0213 -10.6507 SMD 2748400 -15.9217 -7.73781 -22.0308 0 0 -26.1246 PRESSURE: 2748400 -11521.6 568.633 -37.6756 568.633 -11680.9 -364.161 -49.0119 -351.726 -13278.7 GPRESSURE: 2748400 815.001 359.716 -195.078 285.272 772.472 -24.8988 -185.563 -194.976 -917.664 PRESSAVG: 2748400 790.242 186.403 -3.28876 186.403 449.486 -114.261 -11.3492 -95.9927 -1251.58 GPRESSAVG: 2748400 792.21 183.04 -11.7642 207.238 448.496 -111.035 -14.9959 -98.618 -1248.56 ENERGY: 2748400 6420.2158 12191.7316 5037.8374 239.4223 -113700.1508 1287.8899 4.3613 0.0000 35273.4033 -53245.2893 309.0436 -88518.6925 -53058.2245 309.6900 -12160.3824 223.2698 455284.8089 -3.9490 -2.6189 SMD 2748500 -15.6354 -7.78324 -22.097 0 0 -3.48039 PRESSURE: 2748500 -11443.2 204.255 -146.943 204.255 -11752 -395.477 -156.463 -380.291 -13360.7 GPRESSURE: 2748500 762.083 22.5364 -189.679 21.8071 481.382 -202.54 -135.45 -142.193 -1146.98 PRESSAVG: 2748500 747.074 125.39 -3.82411 125.39 400.552 -128.866 -13.8728 -117.896 -1109.68 GPRESSAVG: 2748500 743.085 135.654 -6.96463 114.861 402.328 -125.685 -8.83592 -111.618 -1111.07 ENERGY: 2748500 6539.6066 12158.0688 4997.6918 244.0455 -113497.9702 1226.3138 2.7786 0.0000 35177.6022 -53151.8629 308.2043 -88329.4651 -52968.1953 309.1979 -12185.3043 32.1620 454814.5670 12.6473 11.4483 SMD 2748600 -15.5352 -7.95537 -22.2452 0 -0 47.6619 PRESSURE: 2748600 -11354.3 398.683 383.828 398.683 -11629.1 101.244 375.85 120.493 -13657.6 GPRESSURE: 2748600 833.848 385.765 477.659 228.005 785.288 84.3967 355.822 28.0045 -1161.61 PRESSAVG: 2748600 695.047 151.124 113.219 151.124 555.663 -44.7828 108.793 -27.3725 -1202.24 GPRESSAVG: 2748600 682.716 152.62 113.769 159.36 554.285 -47.7246 108.772 -34.6271 -1205.51 ENERGY: 2748600 6476.1237 12275.3984 4995.9232 236.7149 -113721.8999 1293.9344 4.4378 0.0000 35281.8865 -53157.4811 309.1179 -88439.3676 -52973.4904 309.4746 -12213.6954 152.5096 454399.0273 16.1568 10.4977 SMD 2748700 -15.14 -8.13307 -22.6042 0 -0 172.045 PRESSURE: 2748700 -11031.1 473.709 181.26 473.709 -11226.4 -14.5215 171.722 4.91171 -12885.9 GPRESSURE: 2748700 1260.66 186.933 99.4678 426.036 895.003 20.2155 282.531 127.418 -672.319 PRESSAVG: 2748700 775.675 109.377 -4.78368 109.377 542.422 -83.3652 -12.0166 -61.5679 -1365.32 GPRESSAVG: 2748700 790.348 98.3716 -4.17241 104.822 541.754 -81.3342 -19.6196 -62.459 -1367.9 ENERGY: 2748700 6343.8522 12223.4957 5011.1347 254.1261 -113629.1670 1315.3552 4.8097 0.0000 35312.8136 -53163.5796 309.3889 -88476.3933 -52969.1551 308.8614 -11714.4756 494.4487 454234.3821 -15.7400 -11.9325 SMD 2748800 -14.8639 -8.09894 -22.6756 0 -0 196.49 PRESSURE: 2748800 -11562.3 173.274 45.9022 173.274 -11706.3 -203.853 36.1116 -186.389 -13180.6 GPRESSURE: 2748800 544.677 74.0083 110.242 160.777 141.948 -22.6134 113.182 14.2888 -1211.99 PRESSAVG: 2748800 690.356 237.989 -86.8047 237.989 489.598 -54.014 -93.474 -34.9169 -1233.49 GPRESSAVG: 2748800 688.741 236.816 -85.0741 237.359 496.795 -45.8554 -86.6513 -27.7254 -1232.27 ENERGY: 2748800 6529.3427 12248.4011 4998.6367 219.5400 -113657.0190 1350.0916 2.3052 0.0000 35184.6766 -53124.0250 308.2663 -88308.7016 -52944.1932 309.7933 -12149.7512 -175.1213 455506.0413 -17.8445 -15.5774 SMD 2748900 -14.8952 -8.03176 -22.4051 0 -0 102.159 PRESSURE: 2748900 -11330.8 8.03627 -198.819 8.03627 -11855.8 31.7936 -210.223 41.12 -13808.5 GPRESSURE: 2748900 674.831 43.2736 -163.746 5.58521 347.345 141.846 -28.969 146.257 -1683.33 PRESSAVG: 2748900 728.437 174.579 -29.8034 174.579 553.1 -20.8984 -38.5593 -7.28176 -1211.28 GPRESSAVG: 2748900 730.706 175.817 -19.0731 171.248 554.604 -21.4612 -40.2142 -6.43561 -1214.84 ENERGY: 2748900 6408.7144 12075.9132 4989.8732 252.1004 -113362.9570 1168.7323 0.8956 0.0000 35345.1528 -53121.5751 309.6722 -88466.7279 -52930.3580 309.1819 -12331.7043 -220.3852 456544.7305 23.4191 23.4901 SMD 2749000 -15.3547 -7.64937 -22.3633 0 -0 87.2996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2749000 -11207.2 -8.48939 -450.947 -8.48939 -11859.1 -434.824 -466.66 -412.165 -13851.6 GPRESSURE: 2749000 758.358 -148.082 -348.822 -99.2267 477.428 -490.369 -261.799 -176.499 -1641.27 PRESSAVG: 2749000 772.685 143.88 -29.2911 143.88 610.043 -104.092 -43.0626 -88.1288 -1459.48 GPRESSAVG: 2749000 771.917 158.035 -37.9069 141.169 619.782 -106.587 -42.694 -99.6187 -1456.19 TIMING: 2749000 CPU: 34167.6, 0.0230054/step Wall: 34167.6, 0.0230054/step, 28.8206 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2749000 6386.7405 12144.1123 4983.6792 250.1357 -113710.7927 1418.3569 2.5938 0.0000 35363.2289 -53161.9454 309.8306 -88525.1743 -52972.1018 308.9593 -12305.9628 -135.1609 456093.5994 -25.5841 -21.4981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2749000 WRITING COORDINATES TO DCD FILE AT STEP 2749000 WRITING COORDINATES TO RESTART FILE AT STEP 2749000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2749000 FINISHED WRITING RESTART VELOCITIES SMD 2749100 -16.389 -7.16013 -22.4746 0 -0 125.634 PRESSURE: 2749100 -11977 327.637 -299.578 327.637 -11462.3 -119.457 -304.037 -94.2927 -12660.9 GPRESSURE: 2749100 374.563 123.063 -303.023 58.5393 641.749 -14.1665 -162.261 -130.043 -612.849 PRESSAVG: 2749100 673.286 122.465 -85.9591 122.465 620.535 -31.9568 -97.3091 -9.9663 -1247.3 GPRESSAVG: 2749100 665.81 116.498 -81.2106 131.087 611.934 -42.1822 -96.4504 -5.45106 -1250.14 ENERGY: 2749100 6425.7843 12265.9536 5032.3447 254.6207 -113344.8171 1232.6037 1.6812 0.0000 34998.0109 -53133.8180 306.6308 -88131.8289 -52947.5388 308.1121 -12033.4128 134.4877 456259.1169 15.5059 9.2007 SMD 2749200 -16.7969 -7.39774 -22.016 0 0 -34.0296 PRESSURE: 2749200 -11617.6 207.574 -380.86 207.574 -12279.1 -55.728 -384.146 -44.2078 -13825.8 GPRESSURE: 2749200 603.55 46.9959 -254.448 -67.6791 384.721 -49.2644 -206.541 106.475 -1672.89 PRESSAVG: 2749200 727.329 172.893 7.64327 172.893 632.719 -78.7571 5.22668 -60.6381 -1294.21 GPRESSAVG: 2749200 732.637 177.199 0.209191 163.309 628.071 -74.5982 5.90585 -49.6031 -1289.2 ENERGY: 2749200 6386.2414 12135.0939 5006.5648 249.4871 -113445.0940 1144.7496 1.3306 0.0000 35273.3803 -53248.2462 309.0434 -88521.6265 -53058.1740 308.7805 -12574.1774 -228.2066 456321.6108 21.9470 23.8377 SMD 2749300 -16.8079 -7.54236 -21.9482 0 0 -57.9608 PRESSURE: 2749300 -11545.1 363.267 15.3237 363.267 -11987.6 6.34296 9.59405 25.9041 -13975 GPRESSURE: 2749300 548.042 205.678 192.492 90.3875 317.399 55.0107 57.0997 75.8642 -1860.36 PRESSAVG: 2749300 752.39 96.4468 -65.1697 96.4468 637.996 47.6267 -68.9628 62.7835 -1407.56 GPRESSAVG: 2749300 749.658 92.562 -63.1663 108.96 649.664 51.8621 -63.2445 52.2585 -1406.07 ENERGY: 2749300 6460.8412 12103.8675 5019.0718 255.5822 -113480.5590 1252.1397 3.4952 0.0000 35146.2177 -53239.3436 307.9293 -88385.5614 -53050.3862 308.8340 -12502.5501 -331.6413 456491.4316 -5.7234 -2.2487 SMD 2749400 -16.5281 -7.81107 -21.8402 0 0 -95.8027 PRESSURE: 2749400 -11680.3 303.561 11.0269 303.561 -11102.7 -93.5324 3.75511 -71.7476 -13516.2 GPRESSURE: 2749400 583.851 134.468 -51.7241 247.84 809.093 82.1399 -9.51675 61.1626 -1302.38 PRESSAVG: 2749400 602.854 122.15 38.8185 122.15 629.92 -44.8447 32.817 -23.9279 -1254.06 GPRESSAVG: 2749400 607.079 127.09 40.9004 119.498 622.33 -39.4849 20.788 -18.9096 -1256.73 ENERGY: 2749400 6434.3009 12062.4596 5016.8185 240.2743 -113396.8008 1269.5290 3.5510 0.0000 35256.8326 -53113.0350 308.8984 -88369.8675 -52922.8335 309.5822 -12099.7575 30.1886 456100.4063 -7.0948 -9.1077 SMD 2749500 -16.3305 -7.66483 -22.1925 0 -0 26.2197 PRESSURE: 2749500 -11634.5 87.594 -155.65 87.594 -11430.2 -438.067 -162.344 -419.354 -13697.2 GPRESSURE: 2749500 635.553 -53.852 -136.416 -97.7259 742.307 -251.99 -127.675 -360.56 -1181.34 PRESSAVG: 2749500 661.442 146.017 27.9095 146.017 695.042 -196.701 23.0847 -176.244 -1307.97 GPRESSAVG: 2749500 658.376 139.781 19.3173 137.521 687.357 -198.747 30.475 -174.824 -1301.01 ENERGY: 2749500 6345.9605 12272.8444 5040.9145 243.4186 -113411.7268 1398.3333 3.5680 0.0000 35013.9076 -53092.7800 306.7701 -88106.6876 -52910.5970 309.1182 -12253.9907 65.5050 457014.6800 16.1700 14.9069 SMD 2749600 -15.8883 -7.21773 -22.1364 0 -0 6.38114 PRESSURE: 2749600 -11570.3 171.508 -43.4874 171.508 -11853.9 -95.4154 -49.0255 -67.2539 -14327.1 GPRESSURE: 2749600 506.75 55.572 -75.3763 59.8524 217.593 -87.0653 0.750939 27.0976 -1649.33 PRESSAVG: 2749600 576.565 165.826 -17.752 165.826 523.42 -29.8939 -23.1461 -5.52531 -1156.41 GPRESSAVG: 2749600 586.796 173.314 -2.05636 167.193 526.988 -36.7447 -29.8199 -2.71652 -1157.3 ENERGY: 2749600 6412.2431 12214.3616 5027.1048 234.8563 -113443.4720 1355.8785 3.5053 0.0000 35088.0930 -53107.4294 307.4200 -88195.5225 -52924.9664 308.6441 -12583.7379 -308.3304 457431.0808 -18.8081 -14.5054 SMD 2749700 -15.9254 -7.44265 -22.4147 0 -0 102.733 PRESSURE: 2749700 -11887 54.052 96.8092 54.052 -11344.6 -132.767 96.6332 -106.5 -13531.9 GPRESSURE: 2749700 819.822 -29.1338 94.8851 98.714 955.441 -142.934 -55.9076 -113.402 -990.348 PRESSAVG: 2749700 653.572 118.031 -29.89 118.031 631.095 -150.742 -32.0852 -124.79 -1171.61 GPRESSAVG: 2749700 654.321 105.937 -36.4653 133.747 622.014 -146.598 -27.033 -131.098 -1174.41 ENERGY: 2749700 6430.9569 12170.1658 4997.5032 245.4004 -113655.7109 1515.5309 2.0235 0.0000 35138.9130 -53155.2170 307.8653 -88294.1300 -52974.8373 308.7121 -12254.5101 261.6381 456894.6973 37.6849 33.9746 SMD 2749800 -16.0431 -7.73486 -22.7063 0 -0 203.676 PRESSURE: 2749800 -12006.2 -45.6388 -158.833 -45.6388 -12099 -87.5252 -160.472 -65.1101 -13045.2 GPRESSURE: 2749800 741.197 -168.74 27.2989 -130.389 322.711 25.9961 -0.954733 -121.261 -944.845 PRESSAVG: 2749800 638.286 126.686 12.7211 126.686 496.857 -75.1822 14.8175 -47.0747 -1127.56 GPRESSAVG: 2749800 634.087 130.736 13.7993 113.789 498.099 -83.6393 11.9222 -41.376 -1134.8 ENERGY: 2749800 6353.2475 12162.9365 4999.9796 236.7151 -113607.8968 1486.4477 2.5122 0.0000 35200.2852 -53165.7731 308.4030 -88366.0582 -52977.9021 308.3478 -12383.4913 39.6874 456894.5554 2.5285 -0.8722 SMD 2749900 -16.1388 -7.77504 -22.5862 0 -0 161.621 PRESSURE: 2749900 -11742.9 58.9775 -123.519 58.9775 -11708.2 -122.724 -132.829 -106.252 -12566.1 GPRESSURE: 2749900 617.378 65.382 80.1479 309.655 607.878 68.5195 18.2185 -43.5365 -648.137 PRESSAVG: 2749900 624.597 103.2 -28.7575 103.2 444.629 -58.3012 -34.3262 -37.8342 -979.843 GPRESSAVG: 2749900 619.443 107.788 -25.8767 108.349 452.213 -52.0183 -36.8648 -44.5825 -979.099 ENERGY: 2749900 6296.5790 12154.8472 4976.1526 220.3262 -113493.0057 1478.6593 4.0526 0.0000 35305.5147 -53056.8741 309.3250 -88362.3888 -52865.9109 308.3823 -12005.7375 192.3729 457541.2365 29.7946 30.8523 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2750000 -16.2329 -7.94373 -22.0758 0 0 -16.0423 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2750000 -11497.9 20.0187 -223.225 20.0187 -11322.2 -84.7031 -237.614 -75.8349 -12862.4 GPRESSURE: 2750000 965.978 -50.5445 58.8625 -71.0129 986.422 17.6535 -60.4739 -49.6396 -652.353 PRESSAVG: 2750000 555.752 68.641 -35.102 68.641 474.486 30.1531 -46.3416 43.304 -1014.13 GPRESSAVG: 2750000 562.837 69.2795 -34.1058 64.5667 472.222 29.4625 -43.5146 40.8971 -1017.95 TIMING: 2750000 CPU: 34190.4, 0.0228466/step Wall: 34190.4, 0.0228466/step, 28.6154 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750000 6348.3454 12242.0430 4994.0318 247.5939 -113609.0543 1444.6707 3.3332 0.0000 35293.3424 -53035.6940 309.2183 -88329.0364 -52851.1532 308.9325 -11894.1663 433.3489 457177.4188 5.3688 5.7035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750000 WRITING COORDINATES TO DCD FILE AT STEP 2750000 WRITING COORDINATES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART VELOCITIES SMD 2750100 -16.4488 -7.80357 -22.0973 0 0 -8.92803 PRESSURE: 2750100 -11626.7 -455.127 -73.1627 -455.127 -11297.9 208.564 -85.0558 219.844 -13275.4 GPRESSURE: 2750100 696.321 -301.175 -80.9859 -203.835 723.432 219.507 -46.2715 114.534 -1195.31 PRESSAVG: 2750100 560.839 49.7108 5.47642 49.7108 477.865 -7.09022 -6.55348 2.7694 -1155.89 GPRESSAVG: 2750100 549.568 40.0007 -2.03449 60.9592 476.724 -1.61733 -9.12127 0.864192 -1145.73 ENERGY: 2750100 6284.4282 12097.4696 5036.3582 259.9705 -113293.4860 1210.1127 3.9635 0.0000 35321.8077 -53079.3757 309.4677 -88401.1834 -52889.6974 308.7650 -12066.6438 74.8145 457018.0883 -39.0615 -39.8138 SMD 2750200 -16.6426 -7.70433 -22.2276 0 -0 35.9929 PRESSURE: 2750200 -11225.8 -211.32 14.6038 -211.32 -11265.9 -5.9238 2.64457 11.2526 -12855.4 GPRESSURE: 2750200 786.349 -5.52456 -8.19606 -157.173 577.055 -125.158 -99.9983 -138.925 -1138.69 PRESSAVG: 2750200 605.907 -38.2525 -35.2703 -38.2525 479.009 33.4305 -47.0898 48.8897 -1039.73 GPRESSAVG: 2750200 611.432 -36.63 -34.5868 -42.3783 481.235 28.0772 -46.8149 45.6873 -1045.42 ENERGY: 2750200 6265.5179 12244.9318 4976.8994 254.1289 -113175.8079 1052.1204 3.2558 0.0000 35390.8876 -52988.0661 310.0729 -88378.9537 -52796.5892 308.9632 -11782.3724 74.9060 456635.8743 15.0606 15.7487 SMD 2750300 -16.5067 -7.22949 -22.5048 0 -0 131.936 PRESSURE: 2750300 -11699.7 -312.876 -182.474 -312.876 -11769.7 223.968 -189.561 244.135 -13310.5 GPRESSURE: 2750300 772.78 -104.736 -102.466 -269.28 414.282 125.377 -198.909 24.0113 -1255.41 PRESSAVG: 2750300 556.354 -45.4565 -84.1406 -45.4565 402.107 16.4164 -92.3816 34.2963 -938.905 GPRESSAVG: 2750300 557.361 -40.377 -85.2122 -48.3399 409.367 4.38148 -87.9457 39.4965 -938.331 ENERGY: 2750300 6272.7786 12207.8517 4985.0187 223.3770 -113287.4316 1243.1541 2.9634 0.0000 35422.6139 -52929.6743 310.3509 -88352.2882 -52738.7128 309.1855 -12259.9743 -22.7837 457434.6083 6.5185 9.4658 SMD 2750400 -16.2616 -7.77973 -22.1495 0 -0 8.15511 PRESSURE: 2750400 -11563.1 -13.8041 -84.3748 -13.8041 -11509.4 180.513 -96.8672 199.695 -12355.2 GPRESSURE: 2750400 1014.7 -86.5906 -5.82109 0.55411 858.331 198.425 46.0481 179.673 -453.358 PRESSAVG: 2750400 491.175 32.0613 -90.4996 32.0613 489.834 -37.4907 -101.048 -20.9507 -942.628 GPRESSAVG: 2750400 491.242 24.9597 -85.7326 26.2517 492.15 -23.3383 -109.262 -22.1397 -945.255 ENERGY: 2750400 6396.6211 12238.0629 5018.2618 253.6977 -113488.9854 1560.7766 2.3001 0.0000 35141.9531 -52877.3120 307.8919 -88019.2651 -52693.2870 309.0796 -11809.2127 473.2237 457057.7553 12.7937 12.7126 SMD 2750500 -15.8762 -8.44641 -22.2716 0 -0 50.2363 PRESSURE: 2750500 -11615.6 198.63 -56.4234 198.63 -11385.3 661.972 -63.6315 664.581 -12866.3 GPRESSURE: 2750500 526.935 289.171 -114.193 141.501 445.827 491.539 -116.54 342.918 -1072.59 PRESSAVG: 2750500 625.925 75.5096 -120.147 75.5096 480.581 49.8472 -128.002 60.2935 -1047.59 GPRESSAVG: 2750500 619.281 93.2491 -118.194 77.1815 473.563 52.926 -125.836 63.675 -1045.42 ENERGY: 2750500 6393.2075 12214.0840 5013.9200 239.7628 -113464.5181 1156.6582 0.6784 0.0000 35538.7795 -52907.4277 311.3687 -88446.2073 -52723.1504 309.5474 -11955.7492 -33.2775 458478.0357 19.6384 15.8097 SMD 2750600 -15.8662 -8.26214 -22.1863 0 -0 20.2411 PRESSURE: 2750600 -12071.5 35.692 -18.504 35.692 -12226.7 16.8573 -21.1472 21.9705 -12984.2 GPRESSURE: 2750600 390.636 1.2386 -135.893 -41.5554 123.965 140.8 -84.5747 -41.732 -1006.97 PRESSAVG: 2750600 586.809 142.374 -121.425 142.374 573.982 36.3428 -124.988 42.0291 -1186.88 GPRESSAVG: 2750600 588.626 136.017 -130.385 146.365 580.371 39.7496 -120.508 42.617 -1188.76 ENERGY: 2750600 6351.5799 12154.6603 5003.9929 243.6854 -113502.6101 1405.6266 2.0811 0.0000 35385.9234 -52955.0604 310.0295 -88340.9838 -52769.1338 310.1710 -12427.4480 -164.1244 456516.6186 -8.6963 -6.5891 SMD 2750700 -16.0834 -7.97175 -22.2345 0 -0 36.6368 PRESSURE: 2750700 -11346.4 251.078 -215.202 251.078 -11933 156.102 -216.322 165.38 -13110.5 GPRESSURE: 2750700 653.499 175.677 -280.61 282.994 414.357 92.7925 -93.872 75.554 -1089.12 PRESSAVG: 2750700 623.872 25.906 -3.84559 25.906 443.994 32.4449 -4.56719 39.0011 -1109.67 GPRESSAVG: 2750700 626.122 16.9429 -9.87046 25.9895 442.796 25.9302 -7.89959 38.8438 -1111.76 ENERGY: 2750700 6342.9151 12219.8420 5076.6877 247.1313 -113409.0081 1354.5707 1.5295 0.0000 35103.0482 -53063.2836 307.5511 -88166.3319 -52868.0534 309.0198 -12129.9356 -7.0879 456537.3544 -13.9341 -14.2819 SMD 2750800 -16.037 -7.71825 -22.1686 0 -0 13.406 PRESSURE: 2750800 -10990.2 -240.487 198.228 -240.487 -11635.4 152.93 200.097 159.887 -13124.7 GPRESSURE: 2750800 1041.86 93.916 55.4871 50.7222 673.68 173.846 -34.4161 159.836 -866.327 PRESSAVG: 2750800 615.594 39.1997 -14.5536 39.1997 539.873 82.831 -14.4779 89.7594 -1132.1 GPRESSAVG: 2750800 610.453 39.8498 -7.59093 33.9082 543.631 78.6912 -12.1779 85.3371 -1131.73 ENERGY: 2750800 6302.4338 12339.2321 5006.8103 243.3279 -113296.2665 1238.7781 0.6164 0.0000 35225.0534 -52940.0145 308.6200 -88165.0679 -52755.1680 308.4703 -11916.7627 283.0697 455939.3305 7.7873 7.4526 SMD 2750900 -16.356 -7.38352 -22.1631 0 -0 11.1466 PRESSURE: 2750900 -11168.7 -442.157 -29.8342 -442.157 -11716.6 46.7928 -29.1459 56.8632 -12681.5 GPRESSURE: 2750900 1317.42 -159.593 -141.144 -110.07 754.837 -135.574 -50.5528 115.224 -552.231 PRESSAVG: 2750900 543.992 -108.587 -136.214 -108.587 555.248 74.4656 -135.789 80.8746 -1187.44 GPRESSAVG: 2750900 554.985 -102.64 -125.988 -99.3888 542.528 73.2444 -135.659 86.1142 -1191.6 ENERGY: 2750900 6352.3073 12291.1463 5010.4053 243.5481 -113238.2559 1206.1492 1.4064 0.0000 35238.9131 -52894.3802 308.7414 -88133.2933 -52707.2267 309.5279 -11855.6128 506.6745 455317.1074 -29.3987 -31.3611 SMD 2751000 -16.5859 -7.33335 -22.0626 0 0 -24.0959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2751000 -11251.5 -178.126 -306.526 -178.126 -11625 97.9296 -306.134 112.62 -12992.8 GPRESSURE: 2751000 1035.66 67.3166 -233.244 12.6713 548.214 115.816 -274.948 222.587 -1148.27 PRESSAVG: 2751000 651.081 -54.1788 -10.5348 -54.1788 521.798 109.981 -9.18088 123.604 -1131.69 GPRESSAVG: 2751000 645.252 -60.5771 -20.3452 -57.3613 521.12 111.988 -2.40678 122.402 -1122.44 TIMING: 2751000 CPU: 34213.4, 0.023053/step Wall: 34213.4, 0.023053/step, 28.8674 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2751000 6401.5055 12292.9817 5064.4292 236.0584 -113388.3876 1342.9909 1.9298 0.0000 35166.2634 -52882.2288 308.1049 -88048.4922 -52704.7454 309.7234 -11956.4139 145.2028 456140.4020 13.7300 14.6436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2751000 WRITING COORDINATES TO DCD FILE AT STEP 2751000 WRITING COORDINATES TO RESTART FILE AT STEP 2751000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2751000 FINISHED WRITING RESTART VELOCITIES SMD 2751100 -17.1271 -7.15744 -21.8029 0 0 -114.686 PRESSURE: 2751100 -11515.1 94.7689 -477.568 94.7689 -12167.7 -62.5837 -477.083 -41.4125 -13491.4 GPRESSURE: 2751100 404.01 0.535478 -64.4727 166.689 -15.191 16.2399 -346.23 51.9668 -1488.79 PRESSAVG: 2751100 706.55 -84.1208 -14.551 -84.1208 642.007 -14.108 -13.041 4.90215 -1229.01 GPRESSAVG: 2751100 697.268 -74.7266 -10.6986 -88.2079 646.491 -13.7499 -27.4362 4.12381 -1234.3 ENERGY: 2751100 6334.6018 12176.5707 5047.1581 239.2453 -113414.2639 1219.7755 1.5892 0.0000 35428.3508 -52966.9725 310.4012 -88395.3233 -52777.7106 310.3287 -12391.3987 -366.6560 455770.7206 39.8487 36.4849 SMD 2751200 -17.5757 -7.00685 -22.2012 0 -0 23.3413 PRESSURE: 2751200 -11115.3 -234.762 254.196 -234.762 -11191.6 -324.937 250.096 -308.831 -12672.6 GPRESSURE: 2751200 854.11 -151.261 45.7139 -101.045 784.272 -146.716 343.859 -109.142 -573.949 PRESSAVG: 2751200 662.893 -12.5042 -7.45646 -12.5042 544.079 114.25 -8.64652 133.275 -1195.58 GPRESSAVG: 2751200 681.621 -16.8763 -4.58854 -27.5757 543.141 123.775 -7.6764 130.056 -1194.71 ENERGY: 2751200 6382.6113 12290.6780 5082.9418 249.3553 -113349.6907 1383.2298 2.3882 0.0000 34900.3808 -53058.1054 305.7754 -87958.4863 -52878.9637 308.5160 -11659.8368 354.8111 456138.5445 3.7986 10.0177 LDB: ============= START OF LOAD BALANCING ============== 34225.7 LDB: ============== END OF LOAD BALANCING =============== 34225.7 SMD 2751300 -17.3569 -7.489 -21.8127 0 0 -111.953 PRESSURE: 2751300 -11159.1 -150.199 -504.14 -150.199 -11712.9 115.017 -504.905 132.444 -12452.6 GPRESSURE: 2751300 869.711 -51.0542 -111.649 -155.302 576.827 101.656 -282.606 264.473 -581.934 PRESSAVG: 2751300 699.72 -24.7043 -16.4793 -24.7043 351.697 26.9174 -16.5319 44.2775 -1021.19 GPRESSAVG: 2751300 693.046 -26.625 -23.8281 -8.58822 362.261 9.66959 -17.5741 51.3503 -1019.31 ENERGY: 2751300 6347.0022 12153.7802 5015.4380 244.5703 -113379.1678 1372.6424 1.5358 0.0000 35192.9373 -53051.2617 308.3386 -88244.1990 -52866.8837 308.6986 -11774.8587 288.2014 455650.0115 10.0768 11.9985 LDB: ============= START OF LOAD BALANCING ============== 34228 LDB: TIME 34228 LOAD: AVG 1.51103 MAX 1.54748 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23075 LDB: TIME 34228 LOAD: AVG 1.51103 MAX 1.54748 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23075 LDB: ============== END OF LOAD BALANCING =============== 34228 SMD 2751400 -16.8808 -7.15711 -21.9521 0 0 -63.8777 PRESSURE: 2751400 -12290.9 105.389 -404.206 105.389 -12426.9 4.72602 -404.787 20.9841 -13398 GPRESSURE: 2751400 -158.433 185.168 -194.395 23.3704 45.6557 86.4426 48.823 96.5646 -1360.83 PRESSAVG: 2751400 633.462 97.019 -86.9259 97.019 443.824 55.189 -88.9852 70.9196 -1048.69 GPRESSAVG: 2751400 627.271 103.808 -87.3826 93.3613 444.597 58.074 -83.7791 75.026 -1043.41 ENERGY: 2751400 6427.6004 12198.0408 4952.9281 250.9944 -113231.8043 1132.4317 2.7848 0.0000 35150.6566 -53116.3675 307.9682 -88267.0241 -52933.1098 309.0272 -12705.2752 -491.2039 456284.9846 9.5335 9.4867 SMD 2751500 -16.526 -7.28616 -22.2248 0 -0 30.5161 PRESSURE: 2751500 -11659.2 -87.111 -294.942 -87.111 -11609.4 -87.256 -291.352 -70.4848 -13014.3 GPRESSURE: 2751500 921.903 -194.193 -68.6577 -19.169 866.649 133.145 -14.3394 196.617 -936.302 PRESSAVG: 2751500 575.04 18.3084 -131.979 18.3084 329.125 78.8327 -128.971 93.0648 -871.206 GPRESSAVG: 2751500 585.149 19.398 -128.712 13.3988 322.483 87.4398 -135.501 83.555 -875.788 ENERGY: 2751500 6409.0036 12229.1264 5033.9478 239.6204 -113453.2694 1304.1444 1.3169 0.0000 35182.5401 -53053.5698 308.2475 -88236.1099 -52872.2852 308.7548 -12094.2965 284.0832 456109.3193 10.9863 10.6146 SMD 2751600 -16.5424 -7.47627 -22.2033 0 -0 22.6955 PRESSURE: 2751600 -11804.6 268.84 -335.774 268.84 -11565.6 173.083 -330.444 187.21 -13746.2 GPRESSURE: 2751600 523.456 94.7439 -371.408 -17.2997 599.784 59.8523 -444.737 124.564 -1673.02 PRESSAVG: 2751600 557.044 15.0127 -123.045 15.0127 481.015 76.9745 -120.328 92.2727 -1127.38 GPRESSAVG: 2751600 551.606 11.7551 -128.196 16.894 478.314 79.203 -109.491 99.0032 -1128.1 ENERGY: 2751600 6399.1506 12233.1177 4986.4646 243.7642 -113380.4012 1219.1150 1.5123 0.0000 35291.9649 -53005.3120 309.2062 -88297.2769 -52819.0821 308.9960 -12372.1482 -183.2581 455920.6582 -29.7748 -32.7282 SMD 2751700 -16.7241 -7.97055 -22.2615 0 -0 42.5676 PRESSURE: 2751700 -11386.5 -285.679 -276.494 -285.679 -11035.4 304.507 -273.086 316.395 -12993.5 GPRESSURE: 2751700 851.041 -137.253 -315.068 -206.753 1121.3 263.341 -293.396 188.469 -947.341 PRESSAVG: 2751700 610.354 -21.1728 -156.155 -21.1728 568.366 70.635 -152.209 83.9024 -1108.92 GPRESSAVG: 2751700 594.531 -23.7657 -144.956 -11.1881 570.212 61.1148 -157.279 78.3561 -1100.97 ENERGY: 2751700 6340.3828 12218.3142 4999.8810 236.0004 -113628.5700 1422.8849 1.1053 0.0000 35336.1202 -53073.8812 309.5931 -88410.0014 -52886.1223 309.2750 -11805.1635 341.6685 455344.0045 23.2652 21.2573 SMD 2751800 -17.0504 -7.7897 -22.2508 0 -0 38.4766 PRESSURE: 2751800 -11452.7 -154.69 -113.327 -154.69 -11995.2 -377.341 -108.98 -368.906 -12905.8 GPRESSURE: 2751800 879.762 -154.944 -203.454 -93.5292 375.715 -92.841 -161.481 -136.263 -854.074 PRESSAVG: 2751800 583.202 -55.2755 -145.142 -55.2755 500.85 5.82699 -141.665 14.5469 -1118.77 GPRESSAVG: 2751800 597.794 -49.1743 -146.17 -56.179 499.56 11.354 -141.971 20.5141 -1122.49 ENERGY: 2751800 6353.1427 12291.8505 4993.1078 248.5035 -113467.8662 1303.6970 0.8607 0.0000 35234.1187 -53042.5853 308.6994 -88276.7040 -52866.8270 309.0463 -12117.9022 133.8009 455794.4813 -11.5730 -8.3774 SMD 2751900 -16.4863 -7.73822 -22.2564 0 -0 40.0762 PRESSURE: 2751900 -11188.5 140.074 -65.6278 140.074 -11697.8 -8.52088 -53.5119 3.80101 -13726.7 GPRESSURE: 2751900 783.083 150.64 8.33648 153.331 721.541 52.2212 -2.08128 259.263 -1589.14 PRESSAVG: 2751900 665.632 -128.991 -55.742 -128.991 491.088 16.2663 -50.0372 25.4205 -1141.11 GPRESSAVG: 2751900 663.865 -126.534 -60.8362 -133.959 492.361 20.0645 -46.5069 28.1778 -1143.83 ENERGY: 2751900 6426.1825 12256.1844 4995.9484 243.5985 -113454.9444 1240.2658 1.0491 0.0000 35286.2329 -53005.4827 309.1560 -88291.7156 -52820.6913 310.0020 -12204.3135 -28.1715 456433.5991 5.2032 4.1334 SMD 2752000 -15.9781 -8.02775 -21.6092 0 0 -185.107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2752000 -11090.4 -440.53 -32.7795 -440.53 -11626.7 -146.261 -16.732 -133.232 -13552 GPRESSURE: 2752000 1179.47 -246.487 146.229 -292.146 764.469 -27.3378 261.783 27.836 -1302.17 PRESSAVG: 2752000 684.595 -104.295 -14.6388 -104.295 534.078 18.9066 5.02396 33.8129 -1242.29 GPRESSAVG: 2752000 685.009 -110.526 -16.9026 -101.451 534.973 18.6987 7.95146 28.8973 -1241.22 TIMING: 2752000 CPU: 34236.4, 0.0229283/step Wall: 34236.4, 0.0229283/step, 28.705 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2752000 6450.1179 12225.5026 5017.8609 264.0335 -113779.5303 1549.6521 1.6979 0.0000 35253.2596 -53017.4058 308.8671 -88270.6654 -52832.0990 309.5057 -12089.6963 213.9216 455259.5748 -7.8726 -7.0790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2752000 WRITING COORDINATES TO DCD FILE AT STEP 2752000 WRITING COORDINATES TO RESTART FILE AT STEP 2752000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2752000 FINISHED WRITING RESTART VELOCITIES SMD 2752100 -16.1903 -7.60943 -22.1083 0 0 -12.0425 PRESSURE: 2752100 -11815.4 25.1785 -272.846 25.1785 -11936.8 -31.7167 -266.553 -25.1674 -13343.7 GPRESSURE: 2752100 738.373 63.4153 -200.789 222.591 650.31 -43.3754 -141.109 38.8238 -1031.55 PRESSAVG: 2752100 629.538 63.9161 -28.9824 63.9161 541.768 67.449 -17.7444 77.3363 -1182.02 GPRESSAVG: 2752100 634.29 64.9101 -26.6281 51.5323 538.049 66.1595 -20.5964 77.7244 -1182.74 ENERGY: 2752100 6403.4548 12312.5153 5058.2230 248.2915 -113234.6707 1225.4077 1.2145 0.0000 35025.6218 -52959.9422 306.8727 -87985.5640 -52778.6087 309.4572 -12365.2832 119.0456 454990.1780 -3.5698 -3.4672 SMD 2752200 -16.1398 -7.48692 -21.6644 0 0 -166.594 PRESSURE: 2752200 -11804.3 113.896 -132.152 113.896 -11668.3 120.733 -121.202 132.772 -13438.5 GPRESSURE: 2752200 745.983 209.04 -118.14 8.59614 502.886 70.8511 68.3752 260.103 -1330.85 PRESSAVG: 2752200 683.83 27.8882 -95.5036 27.8882 577.901 69.3587 -86.7474 78.3795 -1244.92 GPRESSAVG: 2752200 683.661 22.3001 -98.6403 39.9561 583.259 57.4609 -88.4529 80.122 -1254.85 ENERGY: 2752200 6374.9808 12323.7094 4994.1116 230.6456 -113165.6583 1101.3897 0.7357 0.0000 35203.0273 -52937.0581 308.4270 -88140.0854 -52752.1618 309.3121 -12303.6774 -27.3260 455278.1503 5.6049 4.0225 SMD 2752300 -16.5962 -7.63915 -21.9755 0 0 -58.8966 PRESSURE: 2752300 -11341.4 320.557 -291.424 320.557 -11227.7 325.523 -283.766 341.786 -12630.8 GPRESSURE: 2752300 821.734 167.52 -87.7833 231.08 606.495 189.274 8.0962 204.084 -794.917 PRESSAVG: 2752300 588.471 72.001 -182.874 72.001 515.994 27.9336 -172.363 42.2057 -1195.09 GPRESSAVG: 2752300 579.351 75.0619 -166.823 75.9076 512.515 28.3119 -174.76 39.8474 -1188.66 ENERGY: 2752300 6388.1561 12187.5323 5033.3254 234.7364 -113194.3768 1100.9039 1.0477 0.0000 35190.0491 -53058.6259 308.3133 -88248.6750 -52871.8063 309.7228 -11733.3041 211.1039 456227.6865 -30.2078 -32.2662 SMD 2752400 -17.3853 -7.96295 -22.4165 0 -0 93.9577 PRESSURE: 2752400 -11730.4 -216.838 -403.921 -216.838 -11747.2 -10.838 -411.201 9.53039 -13277.5 GPRESSURE: 2752400 418.369 -74.8665 -198.485 -126.963 331.253 -175.753 -89.3328 -41.6272 -1366.25 PRESSAVG: 2752400 612.438 -57.2561 -4.32035 -57.2561 550.995 126.306 -2.9981 145.017 -1175.85 GPRESSAVG: 2752400 618.1 -59.9715 -5.97441 -55.801 548.967 127.197 -2.59302 144.369 -1169.46 ENERGY: 2752400 6274.1393 12275.8050 4997.7061 232.1133 -113228.4172 1085.6014 1.7443 0.0000 35331.2522 -53030.0557 309.5505 -88361.3079 -52839.6795 309.3234 -12251.6745 -205.5424 457000.4676 -4.1406 -0.7974 SMD 2752500 -17.2484 -8.27199 -22.304 0 -0 54.5253 PRESSURE: 2752500 -12021.4 101.178 1.53086 101.178 -11764.3 372.403 -3.30935 402.097 -13485.5 GPRESSURE: 2752500 44.9487 -35.8276 91.3547 10.643 491.614 86.0984 33.9335 80.6022 -1470.81 PRESSAVG: 2752500 603.349 -56.3144 -5.88598 -56.3144 461.731 14.0726 -15.1577 37.3572 -1033.76 GPRESSAVG: 2752500 599.405 -51.2862 -12.5363 -73.2068 467.86 14.3892 -12.3929 43.4246 -1033.91 ENERGY: 2752500 6357.0172 12234.6217 5065.4608 237.9813 -113013.3283 925.0369 2.4172 0.0000 35224.1515 -52966.6417 308.6121 -88190.7932 -52779.5836 308.9272 -12423.7273 -311.4144 457137.2702 10.4391 11.1185 SMD 2752600 -16.9666 -8.01616 -21.9942 0 0 -53.4259 PRESSURE: 2752600 -12011 676.999 -161.702 676.999 -11941.7 287.457 -159.778 321.906 -13201.9 GPRESSURE: 2752600 293.781 361.891 5.04102 528.413 283.476 -94.8804 77.956 -9.21005 -1258.09 PRESSAVG: 2752600 588.444 43.0055 38.1809 43.0055 567.471 89.0949 37.016 123.214 -1209.89 GPRESSAVG: 2752600 588.607 41.6079 30.2582 52.3089 563.007 102.863 42.2125 114.794 -1210.33 ENERGY: 2752600 6496.6218 12216.9672 5032.3141 255.4351 -113597.9118 1241.1729 3.0609 0.0000 35310.8363 -53041.5036 309.3716 -88352.3399 -52855.7792 309.5039 -12384.8597 -226.9440 456449.3987 -17.9921 -19.5720 SMD 2752700 -17.1543 -7.98171 -22.4278 0 -0 96.8709 PRESSURE: 2752700 -11455 342.559 -86.3709 342.559 -11792.3 274.863 -78.3461 296.418 -13114.6 GPRESSURE: 2752700 879.931 198.62 266.006 311.05 423.393 -49.93 133.916 241.881 -996.21 PRESSAVG: 2752700 619.175 65.8753 -10.6152 65.8753 412.996 8.37515 -4.40035 35.5086 -1072.91 GPRESSAVG: 2752700 621.981 68.336 -1.91552 69.1484 415.653 -0.873391 -5.10376 37.8735 -1077.43 ENERGY: 2752700 6371.1262 12220.9383 5025.9537 254.3437 -113517.2702 1345.6341 2.0198 0.0000 35199.8458 -53097.4086 308.3992 -88297.2544 -52914.6555 308.7648 -12120.6517 102.3711 456570.8874 -13.5795 -13.2658 SMD 2752800 -16.5469 -7.69375 -22.3218 0 -0 59.6723 PRESSURE: 2752800 -11691.1 313.052 14.5033 313.052 -11628.2 189.979 18.9602 201.906 -13237.1 GPRESSURE: 2752800 818.955 -25.2547 7.1827 250.593 538.629 101.755 6.47792 283.807 -814.031 PRESSAVG: 2752800 548.879 139.655 -54.9056 139.655 484.175 113.084 -49.6426 127.354 -1067.26 GPRESSAVG: 2752800 550.401 133.101 -67.3108 148.438 489.106 113.321 -56.7334 128.945 -1065.16 ENERGY: 2752800 6371.5547 12205.1237 5043.7895 240.1938 -113622.8530 1426.1299 1.3507 0.0000 35136.2468 -53198.4640 307.8419 -88334.7108 -53006.0046 308.8856 -12185.4824 181.1841 455720.1479 -11.4008 -8.5525 SMD 2752900 -15.9773 -7.63503 -21.8703 0 0 -97.5129 PRESSURE: 2752900 -11531.4 -35.478 -233.769 -35.478 -10869.5 51.0862 -227.538 56.9159 -12132.4 GPRESSURE: 2752900 888.42 174.629 -160.139 -109.283 1183.54 2.67277 -125.745 -28.9984 -320.518 PRESSAVG: 2752900 677.384 25.2343 9.18149 25.2343 509.035 83.3565 14.3647 95.1517 -1105.64 GPRESSAVG: 2752900 678.385 34.3584 17.0304 16.3348 503.134 84.3957 13.5116 100.783 -1104.98 ENERGY: 2752900 6393.3674 12167.6649 5065.5649 231.7670 -113709.7925 1478.1504 2.3307 0.0000 35266.8252 -53104.1220 308.9860 -88370.9472 -52922.7095 309.7123 -11511.0919 583.8146 455471.1706 26.9261 25.5118 SMD 2753000 -15.8138 -7.58389 -21.7978 0 0 -123.033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2753000 -11808.2 120.939 219.468 120.939 -12156.5 151.188 233.395 159.491 -13531.6 GPRESSURE: 2753000 179.552 152.398 251.473 61.0188 215.226 -64.1508 245.862 26.1355 -1482.23 PRESSAVG: 2753000 662.967 67.092 -56.7229 67.092 476.151 44.1306 -47.6162 50.2973 -1124.67 GPRESSAVG: 2753000 649.291 65.7552 -56.5104 67.7867 474.333 40.1827 -35.9183 39.3698 -1119.01 TIMING: 2753000 CPU: 34259.2, 0.0228423/step Wall: 34259.2, 0.0228423/step, 28.591 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2753000 6386.4881 12173.4912 5047.5717 239.1780 -113357.5191 1159.4379 2.2382 0.0000 35191.5572 -53157.5568 308.3265 -88349.1141 -52975.0269 309.0004 -12498.7468 -362.4836 457036.0628 4.8169 1.5380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2753000 WRITING COORDINATES TO DCD FILE AT STEP 2753000 WRITING COORDINATES TO RESTART FILE AT STEP 2753000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2753000 FINISHED WRITING RESTART VELOCITIES SMD 2753100 -15.9882 -7.9048 -22.1268 0 0 -9.1092 PRESSURE: 2753100 -11163.9 91.7401 -219.277 91.7401 -12009.4 222.112 -211.342 230.265 -13188.8 GPRESSURE: 2753100 814.011 -31.2164 -60.0847 351.495 375.42 134.649 -147.954 175.746 -1060.76 PRESSAVG: 2753100 692.975 112.866 -22.9094 112.866 427.795 -82.0182 -12.4101 -75.5423 -1105.11 GPRESSAVG: 2753100 701.961 111.734 -24.465 113.559 422.987 -81.9638 -16.9666 -77.6238 -1105.59 ENERGY: 2753100 6401.7449 12126.1696 5065.4249 255.5067 -113304.4931 1146.0493 2.3326 0.0000 35170.4474 -53136.8178 308.1416 -88307.2652 -52945.7103 307.9776 -12120.6993 42.8914 456000.9308 5.2192 6.4538 SMD 2753200 -15.9262 -8.10989 -22.5066 0 -0 122.491 PRESSURE: 2753200 -11029.6 -392.596 -177.39 -392.596 -12183.5 61.7107 -178.271 65.1533 -13394.9 GPRESSURE: 2753200 920.695 -208.359 -102.597 -56.3033 176.388 2.7768 9.27447 -164.827 -1473.86 PRESSAVG: 2753200 645.721 12.3744 12.1937 12.3744 382.475 -99.4803 17.1917 -91.5338 -1099.14 GPRESSAVG: 2753200 648.566 10.6813 8.72693 16.7114 383.879 -89.7644 6.23767 -83.8596 -1104.52 ENERGY: 2753200 6407.1927 12216.3704 5024.5430 248.6783 -113659.9321 1329.1731 1.1591 0.0000 35284.0032 -53148.8123 309.1365 -88432.8155 -52959.3524 308.5022 -12202.6740 -125.5930 455968.3357 -23.6486 -24.0250 SMD 2753300 -15.9588 -8.04112 -22.4561 0 -0 104.611 PRESSURE: 2753300 -10951.7 142.345 35.3057 142.345 -12121.4 -74.6761 35.6089 -72.9395 -13039.2 GPRESSURE: 2753300 1184.21 295.403 -4.10371 349.883 284.157 -134.319 94.0857 -185.062 -743.713 PRESSAVG: 2753300 628.999 83.4771 26.3034 83.4771 414.046 -58.5874 22.5796 -54.512 -1125.48 GPRESSAVG: 2753300 629.8 87.12 30.9434 77.103 419.886 -62.8096 25.1604 -45.9749 -1123.63 ENERGY: 2753300 6287.0702 12292.1145 4975.9725 246.0119 -113383.5067 1202.6240 0.8220 0.0000 35333.0433 -53045.8482 309.5662 -88378.8915 -52855.7017 309.9185 -12037.4266 241.5527 456841.8844 -27.4775 -24.6468 SMD 2753400 -15.8169 -8.18365 -22.539 0 -0 133.058 PRESSURE: 2753400 -11203.9 -235.295 150.146 -235.295 -11842.4 -104.011 150.224 -97.8742 -13425.7 GPRESSURE: 2753400 1058.61 7.48575 31.8428 -68.6437 487.937 -239.543 16.3053 -153.15 -958.433 PRESSAVG: 2753400 697.127 -15.3797 21.4158 -15.3797 400.59 -33.4593 24.0388 -28.4505 -1050.32 GPRESSAVG: 2753400 699.077 -11.6262 14.9751 -10.5772 404.935 -34.3641 33.043 -39.6955 -1054.61 ENERGY: 2753400 6546.0853 12154.6262 4948.7183 236.2176 -113466.9388 1403.2744 1.2048 0.0000 35072.4298 -53104.3823 307.2828 -88176.8122 -52919.5945 309.8086 -12157.3445 196.0377 455691.3297 15.7990 16.4673 SMD 2753500 -16.2032 -8.14511 -22.4463 0 -0 100.492 PRESSURE: 2753500 -11893.2 -71.6585 409.349 -71.6585 -12569.6 -163.545 411.956 -153.854 -13906.3 GPRESSURE: 2753500 95.9483 -43.1562 328.236 -89.2953 -132.559 -168.304 181.804 15.1647 -1541.75 PRESSAVG: 2753500 656.749 54.3986 100.595 54.3986 502.683 -95.2273 102.528 -84.7226 -1119.07 GPRESSAVG: 2753500 653.513 44.5559 109.762 47.7543 497.764 -93.8588 90 -80.1651 -1120.21 ENERGY: 2753500 6521.8500 12210.2357 4962.1140 255.0201 -113120.3725 898.3488 0.9340 0.0000 35136.6394 -53135.2303 307.8454 -88271.8698 -52949.1389 309.2998 -12789.6641 -526.1206 456347.0663 13.4523 10.3545 SMD 2753600 -16.5568 -8.15703 -22.5967 0 -0 152.388 PRESSURE: 2753600 -11449.4 -21.5781 -67.1499 -21.5781 -11800.6 69.9165 -65.2137 80.6303 -12663.3 GPRESSURE: 2753600 755.333 -128.155 -203.243 -89.649 1024.21 222.936 -15.1333 164.179 -412.392 PRESSAVG: 2753600 619.314 0.308041 60.1217 0.308041 518.79 -10.8695 63.499 1.2503 -1193.08 GPRESSAVG: 2753600 620.795 7.55181 57.3611 7.42269 513.604 -13.8056 67.4959 -1.25853 -1190.37 ENERGY: 2753600 6425.6938 12350.3409 5035.3692 245.7367 -113175.6314 1066.2868 0.8452 0.0000 34945.8343 -53105.5246 306.1737 -88051.3589 -52924.4764 308.1668 -11971.1230 455.7173 455449.9257 -18.3242 -18.6570 SMD 2753700 -16.7374 -8.43524 -22.2329 0 -0 25.6813 PRESSURE: 2753700 -11730.5 500.407 363.025 500.407 -12119.1 -31.25 370.532 -23.9873 -12955.2 GPRESSURE: 2753700 608.197 332.151 202.689 238.449 481.504 -30.7022 275.502 107.22 -1038.01 PRESSAVG: 2753700 562.735 69.5868 16.1956 69.5868 463.589 93.8279 21.6789 101.666 -1045.48 GPRESSAVG: 2753700 559.744 59.7053 13.449 57.3538 469.523 97.7634 19.8799 109.011 -1048.62 ENERGY: 2753700 6311.2946 12267.0255 4950.2894 239.6194 -113386.8112 1184.0331 0.7061 0.0000 35282.0918 -53151.7513 309.1197 -88433.8431 -52962.3707 308.2736 -12268.2531 17.2299 455454.6572 -6.3859 -6.4525 SMD 2753800 -16.603 -8.54705 -22.2169 0 -0 19.7643 PRESSURE: 2753800 -11861.6 -117.024 -14.8703 -117.024 -12113.7 -76.6544 -6.71015 -64.9384 -13396.1 GPRESSURE: 2753800 313.559 -92.234 -13.7074 35.9137 301.079 -72.4877 96.5409 113.92 -1633.42 PRESSAVG: 2753800 692.159 50.2108 1.5953 50.2108 478.881 60.4517 7.40288 70.2474 -1092.14 GPRESSAVG: 2753800 696.293 58.4659 -0.909076 55.3012 472.445 60.5093 8.63781 60.0502 -1090.98 ENERGY: 2753800 6385.9296 12261.9282 5019.4234 220.2109 -113290.4180 985.5307 1.8136 0.0000 35374.6680 -53040.9135 309.9308 -88415.5815 -52855.7966 309.2296 -12457.1338 -339.5928 455346.2250 26.2991 25.9195 SMD 2753900 -16.1914 -8.84071 -22.1733 0 -0 4.25697 PRESSURE: 2753900 -12019 329.959 60.3042 329.959 -12083.7 71.9933 63.8238 82.8401 -13389.5 GPRESSURE: 2753900 377.448 275.683 17.9299 247.276 246.5 -130.011 96.5265 182.113 -1310.96 PRESSAVG: 2753900 562.641 93.9514 -44.4779 93.9514 437.337 -75.1924 -38.5544 -63.9796 -951.433 GPRESSAVG: 2753900 563.111 93.4994 -46.7046 100.306 439.073 -78.713 -25.4107 -64.1031 -948.383 ENERGY: 2753900 6358.8882 12332.4344 5001.7242 254.6899 -113198.0847 933.5451 1.5481 0.0000 35297.2771 -53017.9777 309.2528 -88315.2548 -52828.8811 310.3382 -12497.3880 -229.0029 456308.9709 16.1816 17.9339 SMD 2754000 -15.705 -8.85681 -22.1851 0 -0 8.0166 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2754000 -11678.2 439.238 -86.5869 439.238 -12052.8 115.809 -82.8933 124.049 -13466.3 GPRESSURE: 2754000 630.726 252.622 -51.5009 245.649 148.684 38.9439 -75.924 192.813 -1534.33 PRESSAVG: 2754000 483.62 94.1941 43.0628 94.1941 462.157 -35.0208 44.9433 -23.3895 -1064.75 GPRESSAVG: 2754000 472.885 95.9923 53.7591 87.146 466.789 -30.9773 34.4621 -21.9582 -1064 TIMING: 2754000 CPU: 34282.2, 0.0229331/step Wall: 34282.2, 0.0229331/step, 28.6982 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2754000 6490.8209 12174.5546 5042.3040 240.9343 -112995.7422 858.0463 3.4713 0.0000 35126.7236 -53058.8872 307.7585 -88185.6108 -52879.1016 309.4438 -12399.0985 -251.6404 457258.9933 -39.6592 -41.4404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2754000 WRITING COORDINATES TO DCD FILE AT STEP 2754000 WRITING COORDINATES TO RESTART FILE AT STEP 2754000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2754000 FINISHED WRITING RESTART VELOCITIES SMD 2754100 -15.7021 -8.52529 -22.4054 0 -0 84.1993 PRESSURE: 2754100 -11494.6 77.9251 -261.309 77.9251 -11421.1 -560.696 -258.136 -560.834 -13185.1 GPRESSURE: 2754100 761.805 242.892 -83.1039 90.9814 640.381 -410.486 -195.659 -283.686 -1311.77 PRESSAVG: 2754100 590.339 132.071 -20.7216 132.071 510.354 -33.1198 -17.7811 -27.6516 -1062.95 GPRESSAVG: 2754100 595.625 124.754 -17.8273 137.402 501.251 -20.2759 -10.4916 -26.5311 -1062.84 ENERGY: 2754100 6440.4940 12128.7111 4992.3787 247.6558 -113480.8782 1259.9360 2.4224 0.0000 35535.1622 -52874.1180 311.3370 -88409.2802 -52689.2319 309.7677 -12033.6149 30.1393 455729.0533 12.5820 11.3441 SMD 2754200 -15.8907 -8.57495 -22.4497 0 -0 99.2556 PRESSURE: 2754200 -12012.9 -115.019 157.067 -115.019 -12306.2 76.2238 153.693 80.5164 -13166.5 GPRESSURE: 2754200 320.677 -150.835 182.279 -19.794 -85.251 -47.5865 97.2865 -58.1524 -1128.12 PRESSAVG: 2754200 519.449 7.27616 16.9115 7.27616 486.728 -8.54147 15.9522 -7.66865 -1020.74 GPRESSAVG: 2754200 522.125 14.7843 16.3628 -3.45552 496.688 -19.6625 6.91236 -13.4378 -1011.41 ENERGY: 2754200 6505.8755 12219.6380 5059.0724 236.8081 -113286.0016 1093.6280 2.1914 0.0000 35343.6837 -52825.1046 309.6594 -88168.7883 -52638.3178 310.6826 -12495.1643 -297.5645 456245.2113 -4.8528 2.4660 SMD 2754300 -16.0915 -8.73996 -21.8686 0 0 -102.956 PRESSURE: 2754300 -11138 294.236 316.998 294.236 -12187.4 -157.218 314.636 -140.092 -12878.7 GPRESSURE: 2754300 924.442 134.141 266.451 213.646 334.832 44.921 192.711 13.1736 -778.148 PRESSAVG: 2754300 623.231 15.0931 -0.0403946 15.0931 388.067 20.8854 -1.7093 33.9641 -1050.5 GPRESSAVG: 2754300 626.834 4.85906 -6.31516 28.1522 396.449 11.7292 2.12451 40.3263 -1056.86 ENERGY: 2754300 6404.2860 12309.2272 5050.5086 238.1357 -113623.3824 1254.1700 2.2613 0.0000 35386.8400 -52977.9537 310.0375 -88364.7936 -52792.4505 310.0985 -12068.0344 160.3754 454795.4577 -13.0685 -11.1924 SMD 2754400 -16.885 -8.4026 -21.8528 0 0 -108.795 PRESSURE: 2754400 -11571.2 204.743 215.323 204.743 -12269.6 -323.773 214.223 -314.901 -13287.9 GPRESSURE: 2754400 756.917 -52.7923 183.45 -69.8919 639.624 -133.213 124.259 -39.052 -1227.32 PRESSAVG: 2754400 688.244 66.8347 22.7842 66.8347 362.715 -3.64256 20.4635 11.3422 -1034.08 GPRESSAVG: 2754400 680.626 69.9385 22.7375 50.9006 359.486 17.8951 17.9636 9.40495 -1044.45 ENERGY: 2754400 6527.6825 12160.8463 5063.1155 235.4199 -113592.8308 1415.8651 0.8890 0.0000 35276.5077 -52912.5049 309.0708 -88189.0126 -52720.6286 310.1130 -12376.2192 56.4074 455463.2191 5.6260 -1.4461 SMD 2754500 -17.4732 -8.02625 -22.6863 0 -0 180.395 PRESSURE: 2754500 -11516.5 284.82 -181.374 284.82 -11737.6 -297.152 -190.75 -298.758 -13485.3 GPRESSURE: 2754500 772.291 135.822 -61.2777 89.7084 566.242 -161.015 -63.8669 -334.337 -1108.35 PRESSAVG: 2754500 643.542 37.9543 27.2276 37.9543 418.263 -13.2794 19.5545 -10.563 -1116.67 GPRESSAVG: 2754500 647.262 29.327 26.8313 40.4856 409.674 -22.3708 23.0604 -14.2274 -1113.52 ENERGY: 2754500 6402.4980 12264.8661 4995.0990 258.1678 -113662.3779 1292.7602 0.8067 0.0000 35595.1860 -52852.9941 311.8629 -88448.1801 -52657.4327 310.5112 -12246.4663 76.7284 455738.4966 -18.2896 -18.8606 SMD 2754600 -17.2504 -8.03989 -22.6011 0 -0 150.457 PRESSURE: 2754600 -11119.7 129.126 -167.685 129.126 -12265.9 188.917 -176.641 178.986 -13102.6 GPRESSURE: 2754600 663.943 87.5104 -13.5491 -8.37993 208.625 78.9882 -70.6412 98.1232 -1058.13 PRESSAVG: 2754600 734.161 87.008 53.0811 87.008 321.697 27.1616 44.0056 21.8746 -1056.91 GPRESSAVG: 2754600 725.999 99.8787 50.9122 89.4704 319.916 26.8108 41.6131 18.2373 -1050.33 ENERGY: 2754600 6412.7177 12232.3557 5022.2376 255.2216 -113434.0262 1240.5610 1.1426 0.0000 35369.7805 -52900.0094 309.8880 -88269.7900 -52715.2011 310.4288 -12162.7172 -61.8528 455784.9863 -0.3499 -1.4717 SMD 2754700 -16.668 -8.39371 -22.1379 0 0 -10.7961 PRESSURE: 2754700 -11163.9 356.281 -322.66 356.281 -12434.8 -177.642 -317.854 -179.843 -12455.1 GPRESSURE: 2754700 807.692 142.673 -33.943 293.663 304.737 -143.016 -66.658 -96.5804 -689.727 PRESSAVG: 2754700 667.459 78.2958 4.71446 78.2958 258.204 44.0015 2.40451 36.6951 -1011.54 GPRESSAVG: 2754700 666.728 73.2595 6.26748 80.6825 260.291 38.3358 1.22493 41.2071 -1016.99 ENERGY: 2754700 6384.0909 12286.3898 5019.0293 258.4975 -113162.9698 1066.7814 1.1446 0.0000 35247.7039 -52899.3323 308.8185 -88147.0362 -52713.3882 309.8027 -12017.9070 140.9006 456852.0719 -28.6248 -29.9906 SMD 2754800 -16.2233 -8.25919 -21.9282 0 0 -84.0057 PRESSURE: 2754800 -11508.3 143.385 -155.976 143.385 -11924.8 -25.339 -146.809 -23.2242 -12514.8 GPRESSURE: 2754800 763.305 218.343 -123.687 33.8137 474.616 -25.5269 -208.452 -8.62791 -700.928 PRESSAVG: 2754800 667.294 90.0415 -13.0049 90.0415 375.319 39.245 -6.56857 42.077 -988.378 GPRESSAVG: 2754800 672.293 90.3528 -17.1158 96.1403 380.556 40.6423 -7.50325 44.1351 -984.867 ENERGY: 2754800 6420.0001 12256.3751 5038.7307 248.0664 -113383.1280 1250.4653 1.0662 0.0000 35278.9177 -52889.5066 309.0919 -88168.4242 -52711.3293 309.8975 -11982.6286 178.9974 456519.2118 18.0781 22.6607 SMD 2754900 -16.4371 -8.20428 -22.3285 0 -0 54.7264 PRESSURE: 2754900 -11419.5 -29.231 -155.483 -29.231 -11095 220.385 -155.555 217.406 -12765.8 GPRESSURE: 2754900 931.439 -7.84831 -249.212 146.483 1061.69 91.2317 -125.994 -80.0325 -662.621 PRESSAVG: 2754900 756.766 173.621 -128.443 173.621 378.773 -5.49534 -123.882 -1.99983 -1218.25 GPRESSAVG: 2754900 767.185 174.887 -135.078 169.635 377.691 -4.59899 -112.891 -7.37862 -1217.18 ENERGY: 2754900 6298.6016 12283.1300 5043.6729 242.3608 -113297.4877 1243.0232 0.4166 0.0000 35228.0834 -52958.1991 308.6466 -88186.2826 -52768.7124 309.2916 -11760.0921 443.5019 455052.4069 -27.5701 -24.1027 SMD 2755000 -16.6221 -8.2712 -22.3369 0 -0 57.2891 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2755000 -11501.1 -67.5325 -232.409 -67.5325 -12331.8 206.789 -227.671 208.65 -14058.7 GPRESSURE: 2755000 599.673 -11.008 -129.229 152.8 261.632 -79.3012 -227.673 -8.25982 -1592.58 PRESSAVG: 2755000 711.359 -2.57117 -112.421 -2.57117 467.747 21.4336 -110.702 21.3673 -1168.78 GPRESSAVG: 2755000 699.806 -11.6876 -95.9282 3.2473 472.615 15.2688 -121.02 16.7044 -1161.92 TIMING: 2755000 CPU: 34305.1, 0.0229465/step Wall: 34305.1, 0.0229465/step, 28.7086 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2755000 6456.6916 12348.3183 4991.3332 242.0465 -113459.3746 1193.9275 0.3370 0.0000 35225.2413 -53001.4793 308.6217 -88226.7206 -52813.4557 309.5877 -12630.5183 -243.7576 455960.1538 3.4408 3.5005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2755000 WRITING COORDINATES TO DCD FILE AT STEP 2755000 WRITING COORDINATES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART VELOCITIES SMD 2755100 -16.652 -8.27379 -22.1386 0 0 -11.9625 PRESSURE: 2755100 -11667.8 -74.7879 -262.163 -74.7879 -12079.8 -43.8509 -249.829 -42.6721 -13506.7 GPRESSURE: 2755100 639.067 -68.4105 -265.006 20.1915 332.262 -90.6936 -110.027 -1.56109 -1218.23 PRESSAVG: 2755100 726.924 44.1233 -123.911 44.1233 463.71 24.0765 -115.535 25.5886 -1127.89 GPRESSAVG: 2755100 725.105 50.0136 -131.232 33.7282 459.116 18.9912 -108.362 38.7613 -1130.76 ENERGY: 2755100 6494.5026 12187.9899 5004.9514 235.6167 -113414.1629 1347.2598 0.5623 0.0000 35148.0662 -52995.2139 307.9455 -88143.2801 -52814.4670 309.6111 -12418.1254 -82.3021 456937.0238 20.9139 17.8197 SMD 2755200 -16.4965 -8.03263 -22.2391 0 -0 22.6118 PRESSURE: 2755200 -11484.1 113.525 -317.555 113.525 -11801.5 78.8105 -302.561 80.633 -12848 GPRESSURE: 2755200 655.916 80.7073 -92.482 42.6165 282.488 -152.118 -149.017 -82.8913 -805.184 PRESSAVG: 2755200 594.102 125.612 -94.9659 125.612 421.454 9.22364 -79.6467 13.3272 -1084.05 GPRESSAVG: 2755200 595.35 129.127 -97.9595 131.313 409.048 14.859 -82.048 8.29796 -1092.03 ENERGY: 2755200 6298.0716 12388.8936 5040.2556 238.9168 -113558.5114 1323.3444 1.1731 0.0000 35197.4983 -53070.3579 308.3786 -88267.8562 -52879.8551 309.3640 -12044.5122 44.4067 455967.0050 -22.8310 -29.2105 LDB: ============= START OF LOAD BALANCING ============== 34317.3 LDB: ============== END OF LOAD BALANCING =============== 34317.3 SMD 2755300 -16.527 -7.70917 -22.2128 0 -0 13.1426 PRESSURE: 2755300 -11713.8 490.789 -164.648 490.789 -11651.6 201.873 -158.148 206.889 -13290.3 GPRESSURE: 2755300 693.358 277.11 -96.0875 329.249 381.232 -34.928 -93.3405 26.7059 -900.945 PRESSAVG: 2755300 656.064 109.994 -94.2371 109.994 502.68 -71.1527 -84.1006 -70.8312 -1177.45 GPRESSAVG: 2755300 666.175 109.828 -85.7074 106.042 509.551 -58.1046 -89.1198 -64.5366 -1177.73 ENERGY: 2755300 6359.3728 12149.3629 5027.9737 242.2108 -113450.5469 1158.5669 0.5853 0.0000 35375.8556 -53136.6189 309.9412 -88512.4745 -52945.8430 309.3917 -12218.5670 57.8817 456227.1956 -6.2368 -0.6672 LDB: ============= START OF LOAD BALANCING ============== 34319.6 LDB: TIME 34319.6 LOAD: AVG 1.50956 MAX 1.54566 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22751 LDB: TIME 34319.6 LOAD: AVG 1.50956 MAX 1.54566 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22751 LDB: ============== END OF LOAD BALANCING =============== 34319.6 SMD 2755400 -16.7987 -7.61021 -22.0028 0 0 -60.1623 PRESSURE: 2755400 -11677.8 166.374 -225.039 166.374 -11767.7 384.023 -224.618 390.612 -13023.8 GPRESSURE: 2755400 247.07 111.185 -60.2175 1.97279 462.573 201.194 36.7928 398.916 -989.189 PRESSAVG: 2755400 644.421 180.936 -87.8467 180.936 505.019 113.624 -82.9734 117.413 -1088.24 GPRESSAVG: 2755400 630.862 174.001 -94.4395 186.861 512.868 108.949 -73.9106 103.87 -1085.08 ENERGY: 2755400 6434.8613 12287.6412 4987.0581 260.9776 -113593.0723 1105.7116 1.0869 0.0000 35326.1000 -53189.6354 309.5053 -88515.7355 -53008.4409 308.9186 -12156.4232 -93.1821 455399.9271 20.4009 19.5509 SMD 2755500 -16.5311 -7.93186 -22.6132 0 -0 151.55 PRESSURE: 2755500 -11842 184.47 60.3926 184.47 -12081.3 508.941 55.359 517.622 -13628.8 GPRESSURE: 2755500 253.072 172.103 139.152 77.7226 165.057 455.438 172.714 535.462 -1217.64 PRESSAVG: 2755500 665.537 193.194 56.2643 193.194 542.468 199.432 51.9193 207.532 -1245.58 GPRESSAVG: 2755500 667.928 194.456 61.6924 185.285 548.943 201.48 51.2249 214.154 -1244.69 ENERGY: 2755500 6349.1732 12283.8246 5041.5609 244.4124 -113296.0020 1001.7886 2.0351 0.0000 35282.3891 -53090.8180 309.1223 -88373.2071 -52898.9785 309.6399 -12517.3436 -266.5050 456505.1838 -12.5244 -9.2720 SMD 2755600 -15.765 -8.02774 -22.5048 0 -0 113.539 PRESSURE: 2755600 -11634.3 140.92 -373.547 140.92 -11401.1 -320.131 -375.157 -316.679 -13676.5 GPRESSURE: 2755600 648.619 137.669 -325.614 70.602 797.489 -182.411 -246.345 -86.7352 -1088.56 PRESSAVG: 2755600 606.518 123.224 -14.8665 123.224 549.798 69.5989 -17.2612 72.0666 -1218.08 GPRESSAVG: 2755600 619.281 124.805 -17.785 126.35 538.381 63.1341 -19.5485 72.5497 -1218.74 ENERGY: 2755600 6417.5548 12168.4061 5017.7577 269.1838 -113474.8457 1251.8674 1.2980 0.0000 35312.5341 -53036.2439 309.3865 -88348.7780 -52849.1331 309.6464 -12237.2959 119.1814 456576.6630 -20.5875 -20.3578 SMD 2755700 -15.4796 -7.95183 -22.5134 0 -0 116.175 PRESSURE: 2755700 -10959 -63.8972 -141.519 -63.8972 -11782.8 129.908 -145.203 140.037 -13431.8 GPRESSURE: 2755700 991.354 13.7237 -148.705 80.1958 554.659 35.9535 0.633384 282.992 -852.926 PRESSAVG: 2755700 631.822 125.417 -41.5663 125.417 580.636 184.497 -43.4673 190.951 -1123.54 GPRESSAVG: 2755700 618.462 118.609 -34.4044 134.458 581.328 181.934 -52.2384 189.571 -1120.19 ENERGY: 2755700 6380.7742 12294.2716 4971.4375 239.1951 -113669.2554 1294.3217 1.9300 0.0000 35404.8344 -53082.4909 310.1951 -88487.3253 -52892.2218 309.5602 -12057.8521 231.0288 455204.2010 29.6404 26.5320 SMD 2755800 -15.5784 -8.04639 -22.5742 0 -0 136.95 PRESSURE: 2755800 -11367.7 728.527 -78.0083 728.527 -11599.5 -12.0727 -83.0384 -9.37637 -13533.4 GPRESSURE: 2755800 943.954 412.507 217.778 305.205 908.592 48.5508 32.0243 117.749 -920.231 PRESSAVG: 2755800 650.253 136.856 -27.307 136.856 586.718 80.9644 -31.6584 90.4365 -1272.89 GPRESSAVG: 2755800 653.653 146.228 -30.3616 122.674 587.222 77.3123 -27.4787 99.5113 -1271.01 ENERGY: 2755800 6413.3169 12294.4431 4980.8278 241.1841 -113550.3764 1313.1409 1.0376 0.0000 35202.2828 -53104.1432 308.4205 -88306.4260 -52921.5152 309.3919 -12166.8808 310.7717 454311.3271 -11.9743 -10.0461 SMD 2755900 -15.8393 -8.31294 -22.5821 0 -0 139.337 PRESSURE: 2755900 -12087.7 447.023 246.168 447.023 -12386 -44.624 239.605 -46.7537 -13802.6 GPRESSURE: 2755900 167.313 -24.8648 180.876 31.5572 173.439 89.0065 256.695 -18.3589 -1538.11 PRESSAVG: 2755900 702.991 105.187 -12.1514 105.187 506.625 5.34229 -16.793 3.4037 -1262.62 GPRESSAVG: 2755900 696.476 105.21 -9.17784 116.528 507.767 21.5309 -14.6356 0.00780181 -1264.58 ENERGY: 2755900 6428.7345 12313.6534 5068.1844 257.3817 -113595.2663 1202.3537 1.9857 0.0000 35114.2535 -53208.7194 307.6493 -88322.9730 -53018.4451 308.8449 -12758.7592 -399.1182 455567.0319 -17.6668 -20.1114 SMD 2756000 -16.0948 -8.10687 -22.9206 0 -0 256.581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2756000 WRITING COORDINATES TO RESTART FILE AT STEP 2756000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2756000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2756000 -11828.3 190.02 359.404 190.02 -11735.9 -78.416 353.655 -84.6878 -13280.7 GPRESSURE: 2756000 480.491 -33.1901 -16.2483 63.2349 512.325 142.201 201.173 -44.3375 -1402.49 PRESSAVG: 2756000 651.427 122.383 62.5526 122.383 580.16 -21.1895 57.2473 -25.7948 -1312.36 GPRESSAVG: 2756000 654.087 123.779 59.3078 119.604 578.83 -29.16 59.4068 -29.367 -1322.48 TIMING: 2756000 CPU: 34328, 0.0229258/step Wall: 34328, 0.0229258/step, 28.6764 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2756000 6422.8061 12327.1811 4996.3917 252.6762 -113717.5175 1367.3953 1.6070 0.0000 35146.1491 -53203.3110 307.9287 -88349.4601 -53017.0069 309.2781 -12281.6515 -136.5571 455139.8934 -26.9229 -29.8556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2756000 SMD 2756100 -16.2868 -7.71562 -22.9774 0 -0 275.979 PRESSURE: 2756100 -11772.4 59.2705 153.801 59.2705 -12063.1 104.814 150.596 112.573 -13118.4 GPRESSURE: 2756100 532.675 47.8401 -14.6335 -163.159 353.483 164.844 -110.934 -57.7072 -1252.58 PRESSAVG: 2756100 527.577 -5.50528 71.7337 -5.50528 629.166 41.2708 65.1632 40.52 -1195.63 GPRESSAVG: 2756100 533.957 3.59789 62.783 -8.03436 624.948 47.3903 57.0709 36.6104 -1185.27 ENERGY: 2756100 6372.6820 12196.4033 5071.1799 242.3588 -113726.6436 1254.3440 1.1409 0.0000 35412.6494 -53175.8854 310.2636 -88588.5348 -52983.7318 309.2547 -12317.9742 -122.1414 455373.9798 -12.9627 -8.7879 SMD 2756200 -16.0127 -8.21496 -22.2901 0 -0 36.8533 PRESSURE: 2756200 -11567.2 407.755 205.48 407.755 -11663 -18.6108 207.608 -11.5853 -13595.8 GPRESSURE: 2756200 652.84 90.2646 35.858 269.782 369.56 34.0631 57.6042 -92.8696 -1265.35 PRESSAVG: 2756200 584.174 27.3017 31.5251 27.3017 535.381 27.9747 30.6016 35.2458 -1219.61 GPRESSAVG: 2756200 586.661 21.978 35.7781 38.6628 541.57 19.2134 29.7194 41.9286 -1214.37 ENERGY: 2756200 6477.7025 12298.8416 4991.7780 250.9797 -113707.8734 1247.2299 1.7496 0.0000 35257.4376 -53182.1546 308.9037 -88439.5922 -52996.5323 309.5791 -12275.3428 -80.9835 455280.1002 -33.3518 -28.7122 SMD 2756300 -15.7745 -8.47246 -21.9487 0 0 -82.0826 PRESSURE: 2756300 -11807 136.42 15.4633 136.42 -11428.5 69.7566 24.4807 74.1592 -13157.3 GPRESSURE: 2756300 465.423 125.913 52.6117 195.27 655.272 56.3176 148.278 164.463 -943.859 PRESSAVG: 2756300 596.433 29.9498 81.694 29.9498 550.456 15.4798 86.7294 21.6881 -1159.67 GPRESSAVG: 2756300 587.818 22.9545 76.4747 30.3942 552.698 12.2243 91.1852 22.2294 -1166.64 ENERGY: 2756300 6425.9116 12180.8434 5049.5491 239.6432 -113409.6681 1100.6442 1.7682 0.0000 35136.6233 -53274.6851 307.8452 -88411.3084 -53086.3003 308.7861 -12130.9027 58.9454 455301.8973 -4.2603 -8.7066 SMD 2756400 -16.0554 -8.46418 -22.1706 0 0 -5.36439 PRESSURE: 2756400 -12125.6 -39.3616 87.7609 -39.3616 -12088.3 -304.778 92.0399 -295.302 -13849.4 GPRESSURE: 2756400 340.089 209 9.6565 66.0044 48.0248 -175.175 60.2179 -407.964 -1621.96 PRESSAVG: 2756400 645.977 140.249 22.4556 140.249 378.136 -101.796 27.874 -97.9513 -1048.03 GPRESSAVG: 2756400 659.756 146.581 30.8637 134.894 374.565 -94.7329 16.7067 -100.647 -1050.76 ENERGY: 2756400 6475.2515 12301.5947 4988.0212 222.9638 -113396.0359 1015.8587 2.4408 0.0000 35130.5696 -53259.3356 307.7922 -88389.9052 -53073.9474 308.9219 -12687.7944 -411.2835 456019.5524 -7.9722 -5.4789 SMD 2756500 -16.1834 -8.08761 -22.5852 0 -0 138.337 PRESSURE: 2756500 -11743.1 -141.207 292.462 -141.207 -12156.9 75.4453 293.993 83.7671 -12803.5 GPRESSURE: 2756500 785.604 -81.3912 73.996 -104.506 52.4151 77.3092 224.709 -173.502 -787.315 PRESSAVG: 2756500 642.475 130.908 124.373 130.908 410.421 -68.5594 128.536 -59.434 -1116.64 GPRESSAVG: 2756500 634.916 124.732 120.087 115.292 411.787 -62.7323 135.689 -64.2024 -1109.93 ENERGY: 2756500 6388.7902 12283.1125 5019.7797 249.4275 -113676.4175 1182.1813 0.6665 0.0000 35410.2438 -53142.2161 310.2425 -88552.4598 -52948.9317 309.9168 -12234.5319 16.9011 455194.1776 -21.2465 -21.0754 SMD 2756600 -16.1085 -7.91611 -22.3153 0 -0 44.22 PRESSURE: 2756600 -11585.3 61.4712 242.715 61.4712 -12230.6 160.31 247.481 156.099 -12597.7 GPRESSURE: 2756600 1230.13 210.058 116.201 77.9627 708.75 25.9199 167.388 -24.1424 -538.033 PRESSAVG: 2756600 596.94 33.9224 29.9414 33.9224 337.511 -44.8388 33.8469 -42.9989 -982.536 GPRESSAVG: 2756600 602.638 30.9989 34.8816 40.654 340.369 -51.9841 39.7945 -37.2941 -990.097 ENERGY: 2756600 6343.8793 12335.4575 5032.4043 262.3281 -113867.8705 1424.5258 0.7189 0.0000 35317.4087 -53151.1479 309.4292 -88468.5566 -52961.1104 310.1382 -12137.8473 466.9502 454192.9055 -16.0283 -15.6967 SMD 2756700 -16.1567 -7.86325 -22.0973 0 0 -31.8415 PRESSURE: 2756700 -11939.3 139.8 201.528 139.8 -12234.2 172.205 205.396 171.346 -13885 GPRESSURE: 2756700 326.016 87.603 185.267 -104.361 395.864 21.9506 247.379 -95.1969 -1661.67 PRESSAVG: 2756700 615.88 128.232 23.1185 128.232 437.478 -157.926 27.0231 -160.199 -1094.63 GPRESSAVG: 2756700 613.877 133.641 29.5327 133.428 428.199 -164.37 18.8476 -156.911 -1095.38 ENERGY: 2756700 6346.3937 12407.8699 5024.6001 253.5015 -113718.2517 1205.3037 0.7002 0.0000 35298.8295 -53181.0530 309.2664 -88479.8825 -52990.4915 309.4790 -12686.1741 -313.2632 454695.1010 -13.7558 -17.7695 SMD 2756800 -15.9508 -8.0999 -22.0725 0 0 -40.8058 PRESSURE: 2756800 -10981.9 258.06 -69.9043 258.06 -11637.1 -477.269 -62.3073 -476.279 -13293.5 GPRESSURE: 2756800 872.599 39.793 55.9483 153.456 632.898 -568.351 -125.497 -313.331 -1008.02 PRESSAVG: 2756800 719.284 150.683 75.7763 150.683 439.602 -17.1948 82.2667 -18.7244 -1114.55 GPRESSAVG: 2756800 710.386 144.618 70.2462 143.895 431.673 -9.49772 77.1362 -20.209 -1106.57 ENERGY: 2756800 6409.5255 12351.6748 5064.8395 254.9109 -113667.6083 1233.7884 1.2145 0.0000 35174.0223 -53177.6324 308.1729 -88351.6547 -52994.1299 309.3187 -11970.8288 165.8261 454673.6700 14.7782 11.8294 SMD 2756900 -15.5435 -7.67941 -22.0905 0 0 -34.907 PRESSURE: 2756900 -11642.3 199.863 -154.454 199.863 -11786.9 -192.605 -148.114 -190.239 -13868.9 GPRESSURE: 2756900 391.64 73.6705 -17.5987 207.514 217.106 -219.906 -85.6114 -26.8349 -1509.04 PRESSAVG: 2756900 801.613 89.6391 -87.2987 89.6391 479.97 -227.992 -83.5932 -224.907 -1298.26 GPRESSAVG: 2756900 807.712 88.4945 -85.8919 96.7196 488.832 -228.041 -68.7114 -224.335 -1299.61 ENERGY: 2756900 6377.4078 12296.2822 5057.0643 241.9905 -113482.0342 1029.6164 1.7443 0.0000 35337.4972 -53140.4315 309.6052 -88477.9287 -52948.9363 309.5152 -12432.7102 -300.0992 454451.7745 -5.5589 -1.0222 SMD 2757000 -15.4311 -7.26201 -22.3059 0 -0 39.5749 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2757000 -11763.6 -49.695 -96.7256 -49.695 -11873.8 -353.222 -97.0008 -344.613 -13954.1 GPRESSURE: 2757000 162.501 79.3562 159.48 129.121 197.042 -95.1144 71.2224 -222.195 -1682.48 PRESSAVG: 2757000 649.81 148.556 45.9421 148.556 553.534 -82.9384 52.0853 -79.9667 -1206.99 GPRESSAVG: 2757000 656.408 162.092 41.7982 148.446 554.269 -78.5851 49.3013 -97.3607 -1209.73 TIMING: 2757000 CPU: 34350.9, 0.022886/step Wall: 34350.9, 0.022886/step, 28.6203 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2757000 6421.2743 12307.2363 5070.1912 252.3148 -113347.4313 918.2827 1.1617 0.0000 35383.3981 -52993.5721 310.0073 -88376.9703 -52811.9998 309.4228 -12530.4965 -440.9777 454332.3545 -1.2170 0.3148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2757000 WRITING COORDINATES TO DCD FILE AT STEP 2757000 WRITING COORDINATES TO RESTART FILE AT STEP 2757000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2757000 FINISHED WRITING RESTART VELOCITIES SMD 2757100 -15.6841 -7.62851 -22.0693 0 0 -42.989 PRESSURE: 2757100 -10989.7 366.083 303.063 366.083 -11207.3 -307.567 314.047 -301.46 -13310.8 GPRESSURE: 2757100 1101.11 220.147 265.596 296.264 908.257 160.688 390.647 118.1 -1030.38 PRESSAVG: 2757100 768.002 160.879 114.78 160.879 552.604 -3.93052 119.58 5.297 -1367.26 GPRESSAVG: 2757100 766.456 156.08 116.265 163.48 558.097 -15.7972 120.026 20.8236 -1366.64 ENERGY: 2757100 6427.7704 12465.2567 5003.7460 235.7271 -113823.4474 1432.4932 2.0612 0.0000 35162.5071 -53093.8856 308.0720 -88256.3928 -52910.7963 309.7574 -11835.9533 326.3270 453995.7946 -15.5528 -14.0285 SMD 2757200 -16.0603 -7.66247 -22.2145 0 -0 7.13799 PRESSURE: 2757200 -11322.7 210.511 -63.2599 210.511 -11911 -553.044 -48.5504 -546.06 -13334.2 GPRESSURE: 2757200 790.644 92.458 -61.9307 58.6865 300.493 -317.367 48.1814 2.101 -1028.84 PRESSAVG: 2757200 676.193 126.415 79.2673 126.415 408.213 58.5992 93.0288 66.3242 -1152.41 GPRESSAVG: 2757200 674.594 114.879 85.8366 128.9 413.72 60.346 79.9284 62.0127 -1150.5 ENERGY: 2757200 6336.6737 12343.5401 5013.0896 251.5926 -113620.5202 1130.5842 2.0557 0.0000 35408.5246 -53134.4597 310.2275 -88542.9842 -52942.2820 309.5902 -12189.3208 20.7654 454283.6177 -22.6688 -20.7286 SMD 2757300 -16.3667 -7.61492 -22.186 0 0 -3.12077 PRESSURE: 2757300 -11787.2 301.749 214.151 301.749 -11784.8 -302.463 224.328 -293.076 -13235.5 GPRESSURE: 2757300 812.352 102.705 135.408 236.724 548.891 -155.923 161.401 -94.3164 -1044.02 PRESSAVG: 2757300 728.141 184.193 138.192 184.193 498.908 -44.6892 152.101 -35.6417 -1181.99 GPRESSAVG: 2757300 733.58 192.61 123.927 172.638 496.233 -46.5553 166.359 -36.0522 -1186.28 ENERGY: 2757300 6405.7129 12326.8062 5034.7083 238.5639 -113750.1770 1265.4672 1.8281 0.0000 35221.5162 -53255.5742 308.5890 -88477.0904 -53069.2773 309.1129 -12269.1740 105.7408 452920.2579 15.0182 14.5115 SMD 2757400 -16.3107 -8.14874 -22.2516 0 -0 19.3324 PRESSURE: 2757400 -11681.9 415.913 209.5 415.913 -12199.9 -142.358 223.571 -122.192 -13781.7 GPRESSURE: 2757400 848.941 174.113 -154.539 194.988 307.294 -68.5146 115.119 -18.0713 -1426.55 PRESSAVG: 2757400 781.647 170.71 85.0794 170.71 478.726 -18.8278 94.8822 -3.33594 -1230.1 GPRESSAVG: 2757400 772.047 168.851 93.013 179.398 480.804 -2.46654 97.0718 0.0391961 -1222.59 ENERGY: 2757400 6433.5593 12309.0413 5061.1183 263.4256 -113633.9320 1131.0599 2.6979 0.0000 35164.1061 -53268.9237 308.0860 -88433.0298 -53081.1377 309.5368 -12554.4706 -90.1059 453590.9499 10.0926 10.0864 SMD 2757500 -16.0912 -7.94348 -22.0549 0 0 -49.351 PRESSURE: 2757500 -11548.4 305.823 254.384 305.823 -11800.3 -173.228 263.531 -153.078 -13418.3 GPRESSURE: 2757500 843.243 351.295 197.27 154.902 682.171 191.824 4.36583 -12.2163 -995.548 PRESSAVG: 2757500 671.789 130.51 15.9903 130.51 414.74 -22.3264 29.7792 -2.03975 -1174.28 GPRESSAVG: 2757500 675.326 138.06 12.9246 133.401 414.043 -32.2345 25.655 5.17363 -1169.7 ENERGY: 2757500 6391.6674 12356.8948 4994.0997 266.3254 -113571.9624 1096.9012 1.8277 0.0000 35173.2417 -53291.0045 308.1661 -88464.2462 -53104.1182 308.2557 -12255.6906 176.6222 454077.8457 -29.2502 -26.7786 SMD 2757600 -16.2059 -7.83907 -21.9519 0 0 -85.4886 PRESSURE: 2757600 -11929.3 476.112 325.938 476.112 -12390.2 -370.781 343.006 -351.721 -13997.9 GPRESSURE: 2757600 299.998 135.348 253.603 258.826 119.753 -228.226 231.343 -234.36 -1539.46 PRESSAVG: 2757600 722.831 174.807 79.8434 174.807 471.253 -82.1882 92.8175 -61.6748 -1146.68 GPRESSAVG: 2757600 718.677 170.048 80.7658 169.109 468.591 -84.5439 88.8865 -55.9823 -1152.85 ENERGY: 2757600 6422.1608 12245.3153 4961.4749 252.6790 -113547.1147 1065.4253 2.1465 0.0000 35296.1253 -53301.7875 309.2427 -88597.9128 -53110.9685 309.9064 -12772.4645 -373.2365 454177.0565 15.8030 11.4736 SMD 2757700 -16.3664 -8.16631 -22.4953 0 -0 102.94 PRESSURE: 2757700 -11059 158.526 -174.996 158.526 -11839.3 -58.67 -162.561 -39.7417 -13048.9 GPRESSURE: 2757700 1338.02 305.692 92.543 87.4829 848.781 -54.9033 -40.7781 -149.384 -569.299 PRESSAVG: 2757700 700.44 102.581 101.381 102.581 493.682 3.56636 116.487 22.2235 -1208.84 GPRESSAVG: 2757700 691.669 107.173 109.312 93.2123 491.248 5.30949 109.131 3.40742 -1202.9 ENERGY: 2757700 6372.1226 12157.0506 5010.7762 250.1812 -114169.5152 1596.2649 2.2953 0.0000 35418.1416 -53362.6829 310.3117 -88780.8245 -53180.3674 309.3909 -11982.4200 539.1661 453760.0370 -4.9074 -6.6606 SMD 2757800 -16.5818 -8.20133 -22.5457 0 -0 120.112 PRESSURE: 2757800 -12038.3 -88.8543 -156.084 -88.8543 -11816.5 -174.382 -141.013 -154.344 -13175.1 GPRESSURE: 2757800 367.472 -100.478 -20.3068 -21.7186 393.523 -101.399 24.7246 26.4627 -1223.36 PRESSAVG: 2757800 699.342 139.771 8.12322 139.771 458.988 70.8277 22.5304 91.7452 -1183.49 GPRESSAVG: 2757800 703.275 131.359 -6.36869 159.16 462.34 70.5504 37.8749 94.2495 -1189.94 ENERGY: 2757800 6326.2074 12139.2810 5001.9622 252.5500 -113794.1382 1465.9630 2.9871 0.0000 35249.3401 -53355.8473 308.8328 -88605.1873 -53172.7740 308.6011 -12343.3220 -154.1225 455691.3646 -8.3883 -8.1082 SMD 2757900 -16.553 -8.51525 -22.4583 0 -0 89.3822 PRESSURE: 2757900 -12279.3 -106.897 -279.572 -106.897 -12073.4 -5.20716 -269.873 18.4489 -13109.3 GPRESSURE: 2757900 82.8643 -67.3642 -194.307 10.4252 401.414 80.3538 -260.939 -83.108 -1237.81 PRESSAVG: 2757900 580.158 155.294 26.9295 155.294 620.311 -74.0024 39.4622 -50.5684 -1136.3 GPRESSAVG: 2757900 588.967 156.648 41.2057 146.273 615.046 -79.4786 32.2758 -36.0488 -1141.18 ENERGY: 2757900 6462.0858 12248.0064 4985.5957 264.0729 -113389.1470 1092.6150 3.3720 0.0000 34943.2201 -53390.1793 306.1508 -88333.3993 -53212.2993 308.4407 -12487.3185 -251.1776 455440.9094 21.3881 20.9439 SMD 2758000 -16.4212 -8.3084 -22.4788 0 -0 96.1596 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2758000 -12096.8 15.7208 -127.298 15.7208 -12209 -254.988 -119.445 -236.006 -13436.6 GPRESSURE: 2758000 380.348 94.8406 -18.8768 187.456 356.641 -179.273 -82.88 -45.3243 -1082.59 PRESSAVG: 2758000 620.514 36.0215 -65.7013 36.0215 506.579 -41.2513 -57.4929 -21.7694 -1174.89 GPRESSAVG: 2758000 618.465 37.9845 -64.167 29.0669 508.6 -28.8558 -62.8152 -35.2525 -1173.27 TIMING: 2758000 CPU: 34373.9, 0.0229951/step Wall: 34373.9, 0.0229951/step, 28.7502 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2758000 6370.4999 12222.2571 5013.4245 255.3004 -113912.8264 1384.9581 1.7626 0.0000 35216.7014 -53447.9224 308.5468 -88664.6238 -53256.9086 307.8526 -12580.7921 -115.2016 454548.7294 -15.9308 -15.4027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2758000 WRITING COORDINATES TO DCD FILE AT STEP 2758000 WRITING COORDINATES TO RESTART FILE AT STEP 2758000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2758000 FINISHED WRITING RESTART VELOCITIES SMD 2758100 -16.3908 -7.91364 -22.3505 0 -0 51.2399 PRESSURE: 2758100 -11753.8 210.836 -90.6225 210.836 -11934.2 27.9134 -80.1053 43.3608 -13200.7 GPRESSURE: 2758100 513.616 54.5433 -25.8006 134.957 630.409 50.3715 -12.972 55.8905 -1216.6 PRESSAVG: 2758100 487.554 67.8468 2.07842 67.8468 529.672 -74.0143 9.37084 -58.8813 -1050.38 GPRESSAVG: 2758100 489.348 77.2223 -7.1957 54.8736 534.137 -81.6845 18.5363 -54.1508 -1050.76 ENERGY: 2758100 6331.7534 12209.1708 5037.0957 272.5967 -113437.2051 1141.2586 1.3797 0.0000 34961.5098 -53482.4403 306.3110 -88443.9501 -53296.1211 308.4331 -12296.2507 -24.1925 454783.1905 -11.0518 -9.0919 SMD 2758200 -16.5353 -7.49603 -22.4513 0 -0 85.9222 PRESSURE: 2758200 -11852.2 94.3252 -9.91104 94.3252 -11714.1 -126.207 -0.952216 -114.035 -12912.3 GPRESSURE: 2758200 588.034 140.195 -43.123 222.188 624.869 2.49558 50.5296 -147.647 -660.301 PRESSAVG: 2758200 582.184 -18.8705 -93.9764 -18.8705 501.101 -49.1905 -84.4558 -35.0029 -1029.82 GPRESSAVG: 2758200 570.945 -33.7225 -95.6941 -7.4567 506.812 -47.403 -81.5948 -36.5623 -1025.1 ENERGY: 2758200 6310.5169 12261.5275 4988.6855 250.2545 -113618.0942 1198.2931 0.7933 0.0000 35159.1774 -53448.8462 308.0428 -88608.0235 -53263.5494 308.5912 -12159.5458 184.2008 454448.4629 17.8223 17.5532 SMD 2758300 -17.0229 -7.3907 -22.465 0 -0 90.3251 PRESSURE: 2758300 -12794.9 196.798 -54.1702 196.798 -12030 -227.82 -51.1866 -215.046 -13795.1 GPRESSURE: 2758300 -378.991 75.49 -59.5102 142.703 269.358 -186.393 -136.53 -133.858 -1555.22 PRESSAVG: 2758300 605.549 42.1423 -29.8061 42.1423 461.44 -21.0035 -24.3333 -6.8426 -1157.03 GPRESSAVG: 2758300 603.738 45.7063 -30.6568 45.8541 457.259 -20.4907 -27.8871 -8.26298 -1161.21 ENERGY: 2758300 6388.9247 12276.4345 5028.0473 253.6198 -113331.5614 988.8444 0.5968 0.0000 34866.9160 -53528.1780 305.4822 -88395.0940 -53346.0630 307.8546 -12873.3486 -554.9514 456171.6258 -30.0130 -33.4047 SMD 2758400 -17.1832 -7.42769 -21.8351 0 0 -128.847 PRESSURE: 2758400 -12166.5 513.522 -436.702 513.522 -11950 -137.998 -433.858 -124.805 -13717.2 GPRESSURE: 2758400 395.202 301.576 -558.564 368.841 342.48 -25.707 -436.393 -207.961 -1472.22 PRESSAVG: 2758400 635.177 -5.38628 -108.397 -5.38628 497.48 -90.1112 -105.16 -78.2738 -1045.12 GPRESSAVG: 2758400 642.684 6.87221 -97.9767 -2.2274 491.024 -108.424 -106.682 -70.5271 -1048.34 ENERGY: 2758400 6371.4886 12157.8834 5035.1464 258.2407 -113606.8276 1162.7206 1.1726 0.0000 35079.1305 -53541.0448 307.3415 -88620.1752 -53357.3069 307.4210 -12611.2544 -244.8463 454994.2377 29.1781 28.4547 SMD 2758500 -16.9899 -7.54522 -22.1608 0 0 -16.0484 PRESSURE: 2758500 -11087.2 237.076 -313.581 237.076 -11801.2 -67.8742 -310.897 -67.9828 -13461 GPRESSURE: 2758500 1148.8 35.5896 -282.643 60.5165 645.173 -109.437 -252.12 -172.054 -1052.3 PRESSAVG: 2758500 644.399 71.669 -87.4191 71.669 495.351 27.0276 -86.0073 32.5982 -1174.6 GPRESSAVG: 2758500 644.402 62.3408 -95.9365 76.9662 499.356 40.7661 -84.8077 28.435 -1171.24 ENERGY: 2758500 6350.4306 12229.6181 5002.3832 248.6853 -113954.9515 1267.1008 1.7026 0.0000 35288.1186 -53566.9124 309.1725 -88855.0310 -53382.1027 308.2495 -12116.4786 247.2235 454777.5821 -11.6154 -9.1614 SMD 2758600 -17.0247 -7.35434 -22.0938 0 0 -39.6674 PRESSURE: 2758600 -11641.3 204.331 -392.598 204.331 -11524.5 -125.956 -391.482 -118.996 -13099 GPRESSURE: 2758600 805.382 154.952 -382.944 170.958 546.656 -18.0551 -454.663 65.4664 -1140.6 PRESSAVG: 2758600 617.698 140.311 -12.3954 140.311 597.529 7.06731 -9.58069 10.6215 -1150.31 GPRESSAVG: 2758600 616.673 138.713 -16.1819 130.875 595.984 16.2867 -16.275 4.31991 -1144.6 ENERGY: 2758600 6452.4126 12288.0207 5004.0018 274.8967 -113934.1745 1307.1555 1.9886 0.0000 35032.1470 -53573.5516 306.9299 -88605.6986 -53392.6680 308.8691 -12088.3129 70.4788 454599.7755 21.6406 22.6851 SMD 2758700 -17.0214 -7.44192 -22.1377 0 0 -24.7717 PRESSURE: 2758700 -12028.4 17.6769 -401.959 17.6769 -11319.8 -85.8943 -403.627 -75.375 -13429.3 GPRESSURE: 2758700 614.423 58.4273 -210.529 258.402 749.443 188.843 -295.239 216.888 -1094.48 PRESSAVG: 2758700 648.218 155.959 -49.3061 155.959 597.99 -41.1815 -51.2351 -33.0229 -1211.08 GPRESSAVG: 2758700 653.711 164.612 -37.4544 159.298 591.534 -53.1101 -51.3785 -20.2924 -1212.25 ENERGY: 2758700 6422.0284 12133.9000 4949.7618 242.3073 -114022.9102 1413.3550 1.7671 0.0000 35247.5409 -53612.2497 308.8170 -88859.7906 -53419.0182 308.0516 -12259.1497 89.7966 455339.4735 11.7094 10.9980 SMD 2758800 -16.4483 -6.85039 -22.1159 0 0 -32.6975 PRESSURE: 2758800 -11667.3 173.428 -197.295 173.428 -10888.9 -31.2707 -201.939 -16.7133 -13737.8 GPRESSURE: 2758800 826.229 83.6395 -144.609 295.192 1088.01 -15.3344 -145.164 54.5611 -1373.76 PRESSAVG: 2758800 667.438 50.2702 -8.00211 50.2702 706.957 3.53041 -10.0228 17.685 -1273.42 GPRESSAVG: 2758800 655.097 41.9678 -13.5055 61.9383 717.008 4.24266 9.00247 11.8227 -1277.02 ENERGY: 2758800 6362.0294 12219.8540 5107.3801 257.1335 -113854.6184 1309.7928 2.4435 0.0000 34983.8980 -53612.0871 306.5072 -88595.9851 -53423.1686 308.2376 -12097.9867 180.1592 455132.8276 33.6568 31.6938 SMD 2758900 -16.1743 -6.43688 -22.5983 0 -0 134.529 PRESSURE: 2758900 -11624 -166.319 342.971 -166.319 -11810.5 -172.092 335.143 -161.708 -13608.8 GPRESSURE: 2758900 713.454 -35.9864 233.509 -94.9555 293.179 -92.3264 55.0793 -26.0251 -1417.58 PRESSAVG: 2758900 567.817 64.288 -43.4788 64.288 607.655 40.5598 -50.3241 53.1967 -1206.23 GPRESSAVG: 2758900 571.985 66.9026 -43.643 61.4094 609.918 36.2971 -59.1609 51.1446 -1209.26 ENERGY: 2758900 6441.2470 12338.4349 5027.3698 245.6077 -114049.3830 1350.2957 2.1434 0.0000 35108.8194 -53535.4650 307.6016 -88644.2844 -53354.6047 308.0895 -12347.7687 -136.9831 455495.3262 -10.2536 -9.1185 SMD 2759000 -15.8919 -6.23491 -22.0499 0 0 -56.3041 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2759000 -11415.3 -126.674 42.6164 -126.674 -11272 -284.439 35.9747 -276.966 -13007.4 GPRESSURE: 2759000 842.023 -29.1459 -29.3333 -12.8225 786.416 -181.216 -105.845 -199.682 -764.694 PRESSAVG: 2759000 612.195 22.5528 -124.545 22.5528 579.551 -12.6571 -132.664 -4.70793 -1140.71 GPRESSAVG: 2759000 618.274 28.2445 -131.562 23.5851 579.805 -12.4961 -136.991 -10.5973 -1139.94 TIMING: 2759000 CPU: 34396.8, 0.0229101/step Wall: 34396.8, 0.0229101/step, 28.6376 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2759000 6317.0940 12200.6225 5087.1796 264.3918 -113972.0279 1351.8852 1.6317 0.0000 35186.6720 -53562.5512 308.2837 -88749.2231 -53380.9156 308.6860 -11898.2374 287.9149 454272.7442 17.0120 19.3801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2759000 WRITING COORDINATES TO DCD FILE AT STEP 2759000 WRITING COORDINATES TO RESTART FILE AT STEP 2759000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2759000 FINISHED WRITING RESTART VELOCITIES SMD 2759100 -16.4247 -6.06131 -21.9307 0 0 -98.0869 PRESSURE: 2759100 -11589.4 -42.7961 -450.102 -42.7961 -11866.1 -153.704 -454.439 -137.1 -13744.2 GPRESSURE: 2759100 351.213 -13.2362 -276.34 -61.8497 328.237 -120.454 -210.446 -31.625 -1436.15 PRESSAVG: 2759100 778.569 99.1881 -136.736 99.1881 543.597 -34.067 -141.523 -25.5811 -1276.05 GPRESSAVG: 2759100 773.506 83.1471 -131.986 95.3872 538.551 -22.728 -133.322 -30.3051 -1264.94 ENERGY: 2759100 6341.3712 12280.9888 5017.3184 237.5947 -113752.7416 1094.5384 1.3604 0.0000 35145.1973 -53634.3725 307.9204 -88779.5698 -53448.4384 307.9058 -12399.8661 -252.2327 455432.7075 15.3713 15.7052 SMD 2759200 -16.7614 -5.97949 -22.1516 0 0 -21.6751 PRESSURE: 2759200 -11948 130.304 -198.39 130.304 -11981.6 367.86 -194.752 385.103 -13508.6 GPRESSURE: 2759200 395.619 61.1685 90.5915 123.025 612.255 106.348 -62.8018 181.36 -1227.15 PRESSAVG: 2759200 692.459 64.8701 -8.15746 64.8701 563.149 -33.0823 -5.50691 -16.9817 -1220.83 GPRESSAVG: 2759200 693.608 64.3533 -8.11567 62.6783 570.31 -40.57 -15.8427 -9.00972 -1226.93 ENERGY: 2759200 6489.0074 12159.5431 5028.3339 242.2448 -113736.7815 1185.5459 1.8734 0.0000 34977.9618 -53652.2712 306.4551 -88630.2330 -53472.8800 307.8881 -12479.4197 -73.0904 454759.8223 11.5923 12.3278 LDB: ============= START OF LOAD BALANCING ============== 34409 LDB: ============== END OF LOAD BALANCING =============== 34409 SMD 2759300 -16.4436 -6.90414 -22.7624 0 -0 190.156 PRESSURE: 2759300 -11245.8 -112.125 30.4917 -112.125 -11925.9 -4.59139 32.3751 3.92577 -13242.7 GPRESSURE: 2759300 940.546 17.1826 265.613 11.9682 360.528 -131.143 27.8502 48.5386 -916.688 PRESSAVG: 2759300 628.761 -4.05505 -64.9687 -4.05505 670.079 84.5638 -61.8705 96.4634 -1206.72 GPRESSAVG: 2759300 630.516 -0.949882 -72.4674 -4.82665 663.683 76.005 -62.8934 101.864 -1206.2 ENERGY: 2759300 6327.2554 12294.6739 4999.2093 244.0253 -114021.2198 1401.4308 1.0008 0.0000 35169.5783 -53584.0461 308.1340 -88753.6244 -53395.0517 308.7113 -12138.1149 128.1288 454645.1023 30.7076 29.3323 LDB: ============= START OF LOAD BALANCING ============== 34411.3 LDB: TIME 34411.3 LOAD: AVG 1.50877 MAX 1.54513 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22902 LDB: TIME 34411.3 LOAD: AVG 1.50877 MAX 1.54513 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22902 LDB: ============== END OF LOAD BALANCING =============== 34411.3 SMD 2759400 -16.8703 -7.49484 -22.5711 0 -0 123.346 PRESSURE: 2759400 -11420.7 -4.2569 386.776 -4.2569 -11417.3 252.501 391.797 253.044 -12978.4 GPRESSURE: 2759400 743.794 -33.0183 194.522 33.2512 797.757 133.572 258.125 298.902 -679.226 PRESSAVG: 2759400 597.761 -39.6874 49.3298 -39.6874 543.111 -58.2387 54.8671 -52.4204 -1215.73 GPRESSAVG: 2759400 602.223 -34.1822 44.1655 -37.0552 539.864 -45.7351 49.31 -58.8805 -1221.61 ENERGY: 2759400 6382.4368 12179.4531 5030.8317 255.1434 -113773.4073 1312.7555 3.0577 0.0000 34953.6951 -53656.0340 306.2425 -88609.7291 -53463.7004 307.8448 -11938.7750 287.4416 454843.2862 -24.9530 -26.5061 SMD 2759500 -16.9031 -7.95912 -21.9514 0 0 -92.252 PRESSURE: 2759500 -12159.5 -47.4277 -6.23292 -47.4277 -12564.3 6.11176 -4.70876 2.15656 -13742.1 GPRESSURE: 2759500 231.19 -151.019 -20.7729 -70.0857 79.0416 -170.962 -267.711 8.19422 -1489.79 PRESSAVG: 2759500 612.785 44.0853 -3.6038 44.0853 561.991 84.4623 0.393412 83.2926 -1156.12 GPRESSAVG: 2759500 610.998 46.7488 -9.5195 37.9416 565.589 72.2961 -0.409896 93.5174 -1156.16 ENERGY: 2759500 6371.2518 12214.5025 5037.8349 234.5233 -113429.4229 854.3079 1.5087 0.0000 35046.0690 -53669.4249 307.0519 -88715.4938 -53480.3748 307.3394 -12821.9585 -393.1861 455292.8360 6.2184 6.8087 SMD 2759600 -17.0079 -7.54391 -22.0744 0 0 -49.886 PRESSURE: 2759600 -11319.2 105.693 -16.5866 105.693 -11600.3 100.325 -14.2776 95.5643 -13221.6 GPRESSURE: 2759600 1047.05 79.8419 -50.5207 261.43 667.679 -8.87245 -224.978 -110.163 -839.985 PRESSAVG: 2759600 656.907 40.0726 -26.4116 40.0726 463.688 24.6235 -24.5116 19.0931 -1127.82 GPRESSAVG: 2759600 650.18 37.0059 -7.32656 37.5224 456.802 33.9374 -20.4361 12.3594 -1125.12 ENERGY: 2759600 6341.1648 12272.6085 5015.7794 234.9475 -113817.6645 1434.5424 1.1068 0.0000 34946.0306 -53571.4845 306.1754 -88517.5151 -53385.6120 307.0395 -12047.0652 291.5810 455055.5498 -2.4083 -6.0458 SMD 2759700 -17.0906 -7.48317 -22.3384 0 -0 41.4723 PRESSURE: 2759700 -11335.3 -274.33 350.332 -274.33 -11619.6 190.23 348.001 171.659 -12868.1 GPRESSURE: 2759700 837.81 -190.203 195.98 -162.445 467.183 176.44 177.335 -35.1216 -850.707 PRESSAVG: 2759700 706.034 30.4362 41.7049 30.4362 464.39 -28.3117 42.9441 -41.6011 -1180.96 GPRESSAVG: 2759700 707.742 36.2905 37.7002 42.1864 465.161 -27.6016 43.2695 -44.539 -1180.94 ENERGY: 2759700 6385.0732 12293.8112 5038.9674 240.6504 -113919.9237 1376.0986 1.1071 0.0000 35065.5006 -53518.7152 307.2221 -88584.2158 -53337.9852 308.2602 -11941.0000 151.4284 455146.2023 -3.5111 -2.6796 SMD 2759800 -16.8754 -7.25897 -22.0812 0 0 -48.2245 PRESSURE: 2759800 -11882 -49.8651 144.154 -49.8651 -11799.2 -88.0487 136.486 -107.118 -12861.1 GPRESSURE: 2759800 573.611 54.2788 115.807 -153.796 199.344 -121.445 -69.4511 -126.754 -1084.42 PRESSAVG: 2759800 735.011 -25.7623 -40.1785 -25.7623 465.94 63.2224 -46.9162 48.8396 -1227.37 GPRESSAVG: 2759800 738.306 -28.5778 -45.6114 -33.7722 463.127 60.4816 -41.6956 54.9664 -1232.65 ENERGY: 2759800 6522.9890 12189.0111 5035.7515 240.3435 -113581.2309 1102.1757 1.8761 0.0000 34961.9816 -53527.1024 306.3151 -88489.0840 -53342.7510 307.8542 -12180.7748 -103.8218 455531.6603 -8.8066 -10.4069 SMD 2759900 -16.4266 -6.62841 -22.2407 0 -0 6.84152 PRESSURE: 2759900 -11739.1 -48.9586 475.968 -48.9586 -11969.6 14.4681 469.267 -9.89769 -13812.9 GPRESSURE: 2759900 434.714 -126.126 392.815 126.919 252.814 94.38 262.716 84.1125 -1676.8 PRESSAVG: 2759900 650.822 -52.0226 26.9429 -52.0226 461.572 105.573 20.4576 81.8908 -1047.28 GPRESSAVG: 2759900 645.052 -55.0124 38.9225 -53.1968 476.343 106.85 19.8809 81.6873 -1046.72 ENERGY: 2759900 6451.9549 12189.9117 4982.6109 242.9125 -113396.6886 963.4228 2.2934 0.0000 35081.6082 -53481.9741 307.3632 -88563.5823 -53289.4253 308.0729 -12507.1964 -329.7561 456002.9436 21.7054 24.8917 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2760000 -16.4352 -6.28249 -22.0529 0 0 -58.7598 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2760000 -11924.7 -82.503 26.38 -82.503 -11645.5 -311.87 23.3135 -341.406 -13011.2 GPRESSURE: 2760000 453.329 -11.4879 90.2206 149.952 673.977 -73.4416 -17.8945 -243.718 -773.384 PRESSAVG: 2760000 640.476 0.471002 81.2262 0.471002 408.572 25.0433 77.3511 -5.14294 -1083.5 GPRESSAVG: 2760000 642.416 -5.57711 70.5017 6.56694 407.324 26.5748 76.5051 0.0371436 -1076.16 TIMING: 2760000 CPU: 34419.8, 0.023006/step Wall: 34419.8, 0.023006/step, 28.7511 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760000 6448.2649 12154.0564 5008.1342 244.3250 -113795.8845 1317.5652 3.9851 0.0000 35079.5104 -53540.0433 307.3449 -88619.5537 -53355.6117 308.0283 -12193.8232 117.9741 455197.4418 -11.4843 -8.8057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2760000 WRITING COORDINATES TO DCD FILE AT STEP 2760000 WRITING COORDINATES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART VELOCITIES SMD 2760100 -16.3368 -6.48286 -22.2274 0 -0 1.52628 PRESSURE: 2760100 -11779.7 126.367 472.734 126.367 -12026.9 -5.79713 467.356 -26.5662 -13780.2 GPRESSURE: 2760100 590.433 166.766 290.182 102.477 463.695 165.564 340.508 -113.182 -1513.74 PRESSAVG: 2760100 825.081 -6.94923 -16.6554 -6.94923 516.647 -4.09555 -21.9933 -25.2609 -1278.79 GPRESSAVG: 2760100 826.499 -7.6159 -7.27817 -8.79138 519.857 1.6921 -22.8749 -35.5654 -1285.07 ENERGY: 2760100 6402.8625 12303.7369 5031.9784 242.0946 -113766.7004 1196.2744 1.9639 0.0000 35121.2554 -53466.5342 307.7106 -88587.7897 -53281.5913 307.9292 -12528.9255 -153.2041 455017.3013 20.9783 20.4281 SMD 2760200 -16.1106 -6.74331 -22.0879 0 0 -47.291 PRESSURE: 2760200 -11528.4 -31.308 -41.725 -31.308 -12230.7 52.6199 -41.5045 51.9081 -13346.9 GPRESSURE: 2760200 712.721 113.037 0.851816 62.0066 278.848 321.205 -52.5244 42.6384 -848.716 PRESSAVG: 2760200 713.084 -9.70898 161.435 -9.70898 461.267 -32.0732 159.107 -40.7774 -1176.62 GPRESSAVG: 2760200 715.342 -5.75683 156.706 -12.7043 455.184 -47.8302 160.693 -37.6209 -1173.27 ENERGY: 2760200 6365.6885 12266.4755 5055.0759 257.2119 -113815.1825 1227.4725 1.4717 0.0000 35123.9526 -53517.8339 307.7342 -88641.7864 -53331.0535 308.4790 -12368.6538 47.6175 454078.8979 -0.7556 -0.9151 SMD 2760300 -16.6691 -6.87129 -22.4973 0 -0 94.5904 PRESSURE: 2760300 -11342.6 -166.773 18.5236 -166.773 -12358.1 -18.9534 29.2903 -7.20271 -13253.9 GPRESSURE: 2760300 837.067 -169.422 123.65 -72.7755 222.901 51.5197 175.819 173.566 -825.414 PRESSAVG: 2760300 718.559 17.9241 131.224 17.9241 401.408 58.6529 137.844 62.8021 -1118.44 GPRESSAVG: 2760300 713.364 21.0658 136.09 30.3367 394.339 70.7298 134.306 64.6127 -1106.76 ENERGY: 2760300 6404.5715 12219.2204 4972.6232 262.0799 -113610.3662 1282.9732 2.3973 0.0000 35014.7096 -53451.7909 306.7771 -88466.5006 -53268.9547 307.9097 -12318.2121 78.1848 454564.2382 0.5089 0.3134 SMD 2760400 -17.0344 -7.12294 -22.1668 0 0 -20.5549 PRESSURE: 2760400 -11693.9 359.134 63.7193 359.134 -11724.6 341.94 73.8638 352.726 -13071.7 GPRESSURE: 2760400 892.706 194.998 31.6445 110.263 795.458 306.028 225.601 253.834 -702.929 PRESSAVG: 2760400 713.973 68.7863 108.934 68.7863 497.148 102.675 120.011 116.175 -1124.48 GPRESSAVG: 2760400 718.643 70.7815 107.703 45.9957 498.029 97.8452 128.372 110.78 -1133.32 ENERGY: 2760400 6421.2101 12029.1056 5011.5764 247.4860 -113928.1025 1397.8696 1.7163 0.0000 35304.9916 -53514.1468 309.3204 -88819.1384 -53329.0714 308.9467 -12163.3781 328.4114 453544.4714 28.8789 27.7831 SMD 2760500 -16.8752 -7.35845 -21.9599 0 0 -92.787 PRESSURE: 2760500 -10949.3 -71.6058 -409.69 -71.6058 -11530.2 117.423 -411.031 118.079 -13469.4 GPRESSURE: 2760500 992.455 17.2184 -163.935 -52.9614 716.67 35.0621 -85.2076 20.6462 -1243.97 PRESSAVG: 2760500 768.068 -12.086 115.902 -12.086 477.139 120.276 121.044 123.603 -1191.85 GPRESSAVG: 2760500 755.484 -24.2013 118.581 -7.12919 477.067 108.204 108.539 124.704 -1200.93 ENERGY: 2760500 6364.2270 12054.7531 5041.8145 242.5916 -113595.7364 1228.9889 0.5926 0.0000 35203.2873 -53459.4815 308.4293 -88662.7687 -53272.1623 308.4006 -11982.9704 155.0522 454529.9808 17.7865 10.5407 SMD 2760600 -16.5175 -6.80632 -21.9117 0 0 -109.888 PRESSURE: 2760600 -11467 -210.062 -156.491 -210.062 -11185.4 -56.4897 -161.324 -65.3145 -13693.3 GPRESSURE: 2760600 609.242 -165.549 33.6976 -141.214 525.33 -54.2915 -83.3036 26.3209 -1143.98 PRESSAVG: 2760600 661.921 42.722 24.8246 42.722 560.731 -44.9951 21.7451 -49.8228 -1255.18 GPRESSAVG: 2760600 667.331 56.0599 20.57 52.9946 557.186 -35.6364 24.5491 -40.5702 -1247.35 ENERGY: 2760600 6434.2320 12077.7530 5050.4688 251.7633 -113684.7703 1297.1909 1.2956 0.0000 35137.6394 -53434.4272 307.8541 -88572.0666 -53247.0162 308.2624 -12115.2308 -3.1363 454311.9466 -10.8412 -7.6096 SMD 2760700 -16.6451 -7.12875 -21.6272 0 0 -209.066 PRESSURE: 2760700 -11851.6 -266.978 -361.807 -266.978 -11882.1 -52.6143 -366.775 -44.4063 -13863.7 GPRESSURE: 2760700 307.224 -83.1381 -231.482 -187.375 200.605 158.793 -232.541 6.92849 -1749.8 PRESSAVG: 2760700 654.151 38.3578 34.4474 38.3578 535.8 64.2016 30.017 62.462 -1203.38 GPRESSAVG: 2760700 668.66 28.1129 37.8091 40.183 540.31 68.633 35.9584 52.3006 -1206.37 ENERGY: 2760700 6518.9495 12243.0631 5038.8279 241.9835 -113247.1950 912.1488 1.8509 0.0000 34789.0490 -53501.3223 304.8000 -88290.3713 -53316.5115 307.9329 -12532.4647 -413.9888 455439.7623 -4.4771 0.8663 SMD 2760800 -16.653 -6.76669 -22.3539 0 -0 43.0595 PRESSURE: 2760800 -12027.3 -179.436 346.125 -179.436 -12109.4 293.88 337.107 302.309 -13463.5 GPRESSURE: 2760800 558.934 -121.491 212.35 -46.2676 216.61 98.6589 91.4807 289.019 -1436.16 PRESSAVG: 2760800 659.585 -1.46205 17.7997 -1.46205 562.184 -8.26746 10.2271 2.62415 -1193.43 GPRESSAVG: 2760800 644.103 2.57745 13.5018 -17.7948 569.836 -9.24372 -0.426372 3.92739 -1190.09 ENERGY: 2760800 6284.0545 12250.7411 4976.2450 247.8681 -113521.0875 1236.2630 2.3626 0.0000 34939.9995 -53583.5537 306.1225 -88523.5531 -53387.7724 307.8087 -12533.3805 -220.2064 455253.4529 9.4463 7.9503 SMD 2760900 -16.9095 -6.83072 -22.4873 0 -0 89.0502 PRESSURE: 2760900 -11945.4 -346.08 309.366 -346.08 -12074.3 432.631 306.607 440.962 -12790.4 GPRESSURE: 2760900 537.448 -154.102 382.406 2.3758 247.807 347.318 216.349 221.755 -908.502 PRESSAVG: 2760900 587.57 26.873 35.1576 26.873 614.917 32.1526 30.1514 39.8235 -1199.5 GPRESSAVG: 2760900 602.75 32.6768 30.5073 40.0515 602.386 30.0111 37.3227 38.3994 -1199.25 ENERGY: 2760900 6373.4355 12273.8202 4962.5521 263.0106 -113687.7564 1259.0235 1.9942 0.0000 34959.1323 -53594.7879 306.2902 -88553.9202 -53400.7529 307.4462 -12270.0333 -41.0823 455187.8257 0.9964 1.9607 SMD 2761000 -16.7761 -7.045 -22.1468 0 0 -29.5912 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2761000 -11868.7 -254.114 -49.9557 -254.114 -11652.6 183.264 -50.3242 191.319 -13466 GPRESSURE: 2761000 429.55 -46.6782 24.3815 -27.7061 623.574 121.429 -7.49877 80.6406 -1225.62 PRESSAVG: 2761000 602.173 -55.5066 76.1088 -55.5066 557.91 -27.7289 75.7527 -22.0307 -1210.41 GPRESSAVG: 2761000 596.565 -64.0235 86.4949 -63.0465 562.817 -33.7595 83.676 -12.442 -1208.47 TIMING: 2761000 CPU: 34442.8, 0.022938/step Wall: 34442.8, 0.022938/step, 28.6598 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2761000 6269.3132 12199.2494 4956.9117 272.0786 -113570.5825 1155.3927 1.1533 0.0000 35086.5197 -53629.9641 307.4063 -88716.4837 -53452.5475 307.9193 -12329.0751 -57.4996 455021.9801 -16.7770 -16.3631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2761000 WRITING COORDINATES TO DCD FILE AT STEP 2761000 WRITING COORDINATES TO RESTART FILE AT STEP 2761000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2761000 FINISHED WRITING RESTART VELOCITIES SMD 2761100 -16.4593 -6.56602 -22.2501 0 -0 5.93773 PRESSURE: 2761100 -10997.8 2.0273 294.366 2.0273 -11441.4 175.549 291.364 182.888 -13435.7 GPRESSURE: 2761100 1323.96 33.9868 -29.9575 -81.5536 804.349 135.625 126.147 169.056 -1303 PRESSAVG: 2761100 615.525 -56.6447 90.7018 -56.6447 617.234 -34.7597 89.3967 -28.7101 -1241.12 GPRESSAVG: 2761100 607.451 -51.5218 84.0162 -52.4201 612.985 -33.3641 81.7217 -33.3268 -1248.85 ENERGY: 2761100 6418.2645 12079.4687 4990.6624 253.4679 -113735.9816 1339.0184 0.5370 0.0000 35065.8706 -53588.6922 307.2253 -88654.5628 -53403.9479 308.1070 -11958.3254 275.1033 453963.2173 -2.7875 -9.4726 SMD 2761200 -16.0914 -6.07629 -22.07 0 0 -56.9627 PRESSURE: 2761200 -11848 -29.2983 -27.0404 -29.2983 -11520.1 -121.945 -36.6072 -118.804 -13493.2 GPRESSURE: 2761200 607.201 -54.0469 -42.8076 -226.7 525.485 -95.4101 -129.865 150.45 -1035.81 PRESSAVG: 2761200 852.734 -1.92231 84.531 -1.92231 513.866 8.64719 78.8365 16.2561 -1241.09 GPRESSAVG: 2761200 850.914 4.00781 81.9454 -4.02645 513.605 14.2047 76.3758 10.9428 -1235.52 ENERGY: 2761200 6270.5299 12115.8379 5012.9909 246.3156 -113559.4306 1072.7857 0.6812 0.0000 35241.0926 -53599.1968 308.7605 -88840.2894 -53408.4238 308.3312 -12287.1089 32.2914 454470.9924 41.8376 42.9987 SMD 2761300 -16.1088 -6.44501 -21.6493 0 0 -203.453 PRESSURE: 2761300 -11389.8 -64.6089 60.1634 -64.6089 -10923.8 -269.632 48.1248 -264.33 -13735.9 GPRESSURE: 2761300 931.413 134.901 8.63874 -42.584 776.097 -76.416 -4.54196 -76.8086 -1289.47 PRESSAVG: 2761300 669.499 -156.804 28.6418 -156.804 564.684 -51.5002 19.395 -45.7468 -1278.71 GPRESSAVG: 2761300 676.029 -163.615 37.6601 -162.884 566.663 -52.1082 15.0429 -38.5567 -1277.36 ENERGY: 2761300 6334.6934 12215.4819 5014.8453 249.1320 -113672.6773 1231.7463 1.6000 0.0000 35100.7481 -53524.4302 307.5309 -88625.1783 -53337.9461 308.1210 -12016.5052 139.3454 454235.9967 -14.8432 -11.5561 SMD 2761400 -16.0781 -7.04968 -21.4922 0 0 -258.4 PRESSURE: 2761400 -11470.9 -589.621 61.7566 -589.621 -11522.2 -80.3112 55.6107 -86.0386 -13829 GPRESSURE: 2761400 1004.81 -310.218 85.4063 -452.434 987.406 78.9654 106.196 -87.6405 -1201.31 PRESSAVG: 2761400 665.106 -196.367 -33.8376 -196.367 585.316 -111.897 -41.1393 -110.529 -1308.32 GPRESSAVG: 2761400 668.43 -191.166 -34.4912 -184.919 597.843 -108.536 -31.0877 -114.527 -1310.44 ENERGY: 2761400 6421.3692 11973.5838 5007.5771 251.3787 -113813.2658 1282.5000 1.0429 0.0000 35220.9698 -53654.8443 308.5842 -88875.8141 -53467.9042 307.3541 -12274.0512 263.6374 453627.0425 -19.3008 -14.7238 SMD 2761500 -15.9428 -7.28112 -21.84 0 0 -137.916 PRESSURE: 2761500 -12081 -288.204 120.856 -288.204 -12226.1 32.4607 118.032 32.2894 -13789.3 GPRESSURE: 2761500 185.075 -92.386 175.306 -282.414 293.15 108.304 -21.3353 -50.7161 -1337.89 PRESSAVG: 2761500 698.432 -212.599 127.92 -212.599 591.043 -20.2916 120.528 -22.6914 -1252.6 GPRESSAVG: 2761500 688.699 -209.073 119.325 -210.582 590.835 -22.7009 114.063 -24.7613 -1252.97 ENERGY: 2761500 6362.3688 12172.5324 5014.2177 225.5839 -113628.5595 1166.9711 1.0552 0.0000 34967.4989 -53718.3315 306.3635 -88685.8305 -53534.9642 308.3516 -12698.7971 -286.5565 454771.7634 12.2906 8.8538 SMD 2761600 -15.8351 -7.25932 -22.2683 0 -0 10.5369 PRESSURE: 2761600 -11405.1 -126.147 -205.092 -126.147 -11999.5 -299.772 -215.198 -302.768 -13461.8 GPRESSURE: 2761600 630.606 -29.4332 -125.189 -0.707806 542.553 -225.241 -234.64 -328.253 -1085.08 PRESSAVG: 2761600 617.294 -149.302 -49.1205 -149.302 589.55 -30.0307 -56.9986 -30.7866 -1255.04 GPRESSAVG: 2761600 619.552 -157.54 -41.9079 -147.924 576.547 -26.2785 -53.9139 -35.4218 -1258.63 ENERGY: 2761600 6334.5464 12150.2200 4971.5716 249.9383 -113933.0544 1392.6036 1.8001 0.0000 35100.6219 -53731.7526 307.5298 -88832.3744 -53546.9570 307.3192 -12288.7964 29.3583 454604.6450 -16.0643 -20.8442 SMD 2761700 -15.5413 -7.36763 -21.8379 0 0 -139.341 PRESSURE: 2761700 -11885.9 169.75 165.316 169.75 -11789.7 -117.913 158.779 -122.079 -13565 GPRESSURE: 2761700 201.117 154.438 201.197 137.233 301.199 -9.61405 86.0934 -73.9952 -1592.75 PRESSAVG: 2761700 588.837 -73.3786 47.2918 -73.3786 718.618 -169.237 38.6769 -171.845 -1303.08 GPRESSAVG: 2761700 598.834 -77.472 46.4298 -91.2999 714.145 -171.829 35.6316 -157.295 -1297.93 ENERGY: 2761700 6360.9199 12097.2244 4955.7449 234.4308 -113356.4502 1000.5516 1.9474 0.0000 34934.2316 -53771.3995 306.0720 -88705.6311 -53590.7394 307.1159 -12413.5531 -363.4796 455802.6000 1.4594 5.0159 SMD 2761800 -15.3168 -7.42899 -22.0319 0 0 -72.2931 PRESSURE: 2761800 -11731.6 -446.603 341.137 -446.603 -11265.1 -405.616 337.341 -410.781 -13688.6 GPRESSURE: 2761800 410.651 -227.692 191.552 -157.378 606.783 -353.328 365.693 -199.855 -1442.31 PRESSAVG: 2761800 544.164 -87.8213 115.246 -87.8213 585.95 -84.2218 107.32 -87.0079 -1201.71 GPRESSAVG: 2761800 538.767 -85.0027 108.38 -71.7733 594.269 -81.5362 106.593 -106.031 -1201.49 ENERGY: 2761800 6300.8277 12134.6010 4920.4057 258.1443 -113595.4799 1156.3171 0.9724 0.0000 35108.9573 -53715.2543 307.6028 -88824.2116 -53527.1451 307.0611 -12228.4329 -141.6270 455340.1451 -23.8654 -22.8171 SMD 2761900 -15.4111 -6.96471 -22.5271 0 -0 99.3896 PRESSURE: 2761900 -12070.9 -314.621 -167.797 -314.621 -11671.3 -236.108 -168.726 -231.59 -13487.1 GPRESSURE: 2761900 400.387 -186.252 -338.042 -115.896 399.127 -203.951 -368.249 -236.774 -1099.9 PRESSAVG: 2761900 604.955 -74.653 100.898 -74.653 639.748 -90.7333 95.7297 -91.84 -1222.09 GPRESSAVG: 2761900 609.513 -63.8574 101.678 -80.4331 632.868 -91.276 102.802 -79.2826 -1222.05 ENERGY: 2761900 6309.6503 12157.6628 4953.0704 240.4413 -113520.1894 1092.5265 0.6395 0.0000 35073.7417 -53692.4570 307.2943 -88766.1987 -53498.9049 307.4185 -12409.7576 -100.1277 455331.9928 7.5393 6.7783 SMD 2762000 -15.3458 -7.12168 -22.66 0 -0 145.214 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2762000 -11971.7 -227.262 79.7485 -227.262 -11196.2 -151.159 82.3172 -143.925 -14074.4 GPRESSURE: 2762000 401.992 5.06462 107.29 -274.804 860.175 -237.631 -110.492 -8.52981 -1529.46 PRESSAVG: 2762000 728.385 -102.818 118.56 -102.818 698.681 -28.1555 117.051 -24.5693 -1349.05 GPRESSAVG: 2762000 726.557 -110.718 118.158 -101.37 701.567 -29.3165 110.855 -26.989 -1344.11 TIMING: 2762000 CPU: 34465.7, 0.0229642/step Wall: 34465.7, 0.0229642/step, 28.6861 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2762000 6431.1102 12191.8695 4915.1788 245.7959 -113745.2218 1245.6638 1.0435 0.0000 34954.1895 -53760.3706 306.2469 -88714.5600 -53572.0319 307.6540 -12414.1125 -89.0980 454771.6450 26.0046 28.0040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2762000 WRITING COORDINATES TO DCD FILE AT STEP 2762000 WRITING COORDINATES TO RESTART FILE AT STEP 2762000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2762000 FINISHED WRITING RESTART VELOCITIES SMD 2762100 -15.2666 -7.58185 -22.2925 0 -0 17.1849 PRESSURE: 2762100 -12200.9 147.968 197.297 147.968 -11657.5 -228.211 198.96 -225.959 -13931.9 GPRESSURE: 2762100 345.196 61.0902 243.073 55.0266 389.714 -187.972 161.756 -181.454 -1590.19 PRESSAVG: 2762100 617.313 -70.188 87.2191 -70.188 800.88 -164.463 89.5296 -158.358 -1441.59 GPRESSAVG: 2762100 614.136 -78.7024 97.2757 -66.3591 808.16 -157.717 90.0711 -159.624 -1447.05 ENERGY: 2762100 6397.0812 12198.2285 5000.3667 241.8475 -113653.2699 1158.7329 0.8276 0.0000 34941.3340 -53714.8515 306.1342 -88656.1855 -53533.4851 308.3642 -12596.7339 -285.0931 454274.0487 -7.7997 -8.2514 SMD 2762200 -15.3947 -8.09046 -22.2712 0 -0 9.4341 PRESSURE: 2762200 -11745.3 -66.9394 -92.4787 -66.9394 -11176.8 -467.999 -88.7568 -459.154 -13192 GPRESSURE: 2762200 680.692 -50.7242 -28.5668 -109.653 951.255 -272.954 -137.141 -366.588 -907.973 PRESSAVG: 2762200 530.007 -58.3646 96.5036 -58.3646 837.105 -152.348 100.456 -146.417 -1332.62 GPRESSAVG: 2762200 525.257 -50.2801 90.0031 -71.9528 836.783 -164.535 102.34 -142.356 -1335.27 ENERGY: 2762200 6326.7927 12163.4006 4912.8752 255.0244 -113476.4620 1135.3427 2.3280 0.0000 35073.7033 -53606.9951 307.2940 -88680.6983 -53423.9042 307.6251 -12038.0229 241.3251 454019.8195 11.4984 8.9251 SMD 2762300 -15.9773 -8.09504 -22.6427 0 -0 138.169 PRESSURE: 2762300 -11778.4 -189.751 -3.70903 -189.751 -11146.5 -341.631 -5.23585 -326.413 -13793.4 GPRESSURE: 2762300 755.53 -179.945 81.2161 -154.868 675.074 13.7276 20.3711 -213.688 -1399.33 PRESSAVG: 2762300 696.597 -39.0304 -93.869 -39.0304 678.762 -89.2893 -95.4562 -76.172 -1313.83 GPRESSAVG: 2762300 701.04 -39.4748 -103.193 -30.1412 667.951 -81.5476 -84.1578 -82.0807 -1311 ENERGY: 2762300 6400.0858 11955.8778 4938.4309 211.7335 -113302.7304 1043.8196 1.6640 0.0000 35207.4918 -53543.6271 308.4661 -88751.1189 -53358.5929 307.6014 -12239.3997 10.4232 455074.4678 20.5111 19.3314 SMD 2762400 -15.9308 -7.58861 -22.5214 0 -0 95.6698 PRESSURE: 2762400 -12290.9 -354.124 -169.81 -354.124 -11170.5 -491.322 -177.596 -480.502 -13898.6 GPRESSURE: 2762400 1.79042 -177.885 74.3458 -273.99 886.996 -178.446 -7.48314 -219.557 -1777.75 PRESSAVG: 2762400 610.794 -71.754 23.66 -71.754 789.8 -46.1791 15.0744 -36.9714 -1277.21 GPRESSAVG: 2762400 605.35 -74.5601 28.5714 -71.6865 794.416 -47.2408 6.59396 -36.2626 -1280.59 ENERGY: 2762400 6387.4883 12108.5213 5014.1396 246.8312 -113515.2910 1012.0645 1.1052 0.0000 35230.9459 -53514.1951 308.6716 -88745.1410 -53321.5362 307.7240 -12453.3315 -296.3208 454900.9476 41.1284 39.7257 SMD 2762500 -16.1632 -7.23924 -22.1475 0 0 -34.5774 PRESSURE: 2762500 -11131.4 -136.64 -244.647 -136.64 -10966.3 103.408 -249.518 106.335 -13009.2 GPRESSURE: 2762500 911.025 -239.264 -59.5811 -48.653 1071.39 89.1678 -27.0866 269.609 -791.536 PRESSAVG: 2762500 555.615 23.3572 47.3487 23.3572 682.54 -99.1024 41.8798 -91.3305 -1332.23 GPRESSAVG: 2762500 554.44 22.131 51.5181 19.2171 683.355 -110.66 47.2632 -85.387 -1330.26 ENERGY: 2762500 6442.7520 12250.0659 5010.0876 244.3668 -113915.2129 1444.9802 0.7398 0.0000 34985.9980 -53536.2227 306.5256 -88522.2206 -53347.6045 307.7467 -11702.2839 396.9600 453808.5028 -31.3576 -30.8221 SMD 2762600 -16.6444 -7.0404 -22.2278 0 0 -7.00133 PRESSURE: 2762600 -11874.1 -458.349 -9.33202 -458.349 -11524.8 -207.761 -13.4138 -206.539 -13458 GPRESSURE: 2762600 284.566 -323.946 103.458 -286.269 794.742 18.2404 -192.693 78.4045 -1370.41 PRESSAVG: 2762600 623.792 -150.053 -58.0946 -150.053 600.224 -124.168 -60.8837 -122.752 -1259.07 GPRESSAVG: 2762600 634.425 -142.2 -50.4709 -156.237 605.162 -123.606 -66.7142 -126.027 -1256.52 ENERGY: 2762600 6413.0060 12157.9118 4945.4477 262.7532 -113488.4018 1158.0131 1.4621 0.0000 34950.4259 -53599.3820 306.2139 -88549.8078 -53413.7912 307.7937 -12285.6387 -97.0358 455098.4536 -11.6847 -5.6435 SMD 2762700 -16.8321 -6.62931 -22.5917 0 -0 119.067 PRESSURE: 2762700 -11130.1 -383.41 74.0096 -383.41 -11886.6 -722.046 74.8755 -709.787 -13124.6 GPRESSURE: 2762700 995.335 -300.292 131.14 -201.923 786.274 -466.155 32.2718 -342.118 -568.993 PRESSAVG: 2762700 660.28 -125.334 15.1506 -125.334 566.93 -38.1977 13.502 -31.3413 -1197.58 GPRESSAVG: 2762700 651.17 -137.594 13.4768 -111.349 566.074 -29.34 14.4976 -44.3651 -1192.83 ENERGY: 2762700 6339.5119 12142.0637 4942.5034 242.9087 -113724.0022 1233.4675 3.9188 0.0000 35158.8200 -53660.8081 308.0397 -88819.6282 -53478.6545 307.6719 -12047.0994 404.2052 454344.7248 9.8760 8.1380 SMD 2762800 -16.9054 -5.8198 -22.9269 0 -0 235.157 PRESSURE: 2762800 -12260.4 -442.966 53.8502 -442.966 -12075.9 -108.051 56.8301 -102.917 -14308.7 GPRESSURE: 2762800 165.52 -301.759 162.703 -274.929 517.259 9.69046 -66.0249 -20.073 -1911.58 PRESSAVG: 2762800 634.692 -66.661 -8.01976 -66.661 593.714 -82.6471 -7.23859 -77.8073 -1226.13 GPRESSAVG: 2762800 636.048 -64.0946 -13.3147 -70.7971 586.728 -89.0036 -6.99286 -74.4434 -1231.94 ENERGY: 2762800 6345.8165 12200.8245 4954.2311 258.8238 -113646.1443 1108.9730 2.2351 0.0000 35163.6299 -53611.6104 308.0819 -88775.2403 -53425.4536 308.0758 -12881.6453 -409.5995 455729.8895 0.7593 -3.0547 SMD 2762900 -16.9072 -6.20986 -22.7509 0 -0 173.656 PRESSURE: 2762900 -11596 -80.3119 136.054 -80.3119 -11530.4 -82.768 139.784 -81.0138 -12990.9 GPRESSURE: 2762900 744.968 23.4299 11.6509 36.8094 869.387 -151.484 -59.6851 -139.209 -833.489 PRESSAVG: 2762900 682.912 -95.9547 -20.334 -95.9547 602.584 -127.83 -18.6304 -124.482 -1298.23 GPRESSAVG: 2762900 687.548 -92.6146 -19.0667 -92.709 601.222 -120.767 -29.3074 -125.57 -1296.79 ENERGY: 2762900 6347.3928 12188.2289 4955.9836 251.2577 -113880.7981 1340.5908 1.3877 0.0000 35124.5957 -53671.3610 307.7399 -88795.9566 -53478.7207 308.5503 -12039.0669 260.2887 454345.9581 -4.2429 -2.6722 SMD 2763000 -16.7643 -6.82677 -22.4876 0 -0 81.84 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2763000 -11247.5 -209.062 149.788 -209.062 -11580.3 -362.13 155.051 -360.453 -13740.1 GPRESSURE: 2763000 695.525 21.5025 -11.5872 -43.1454 602.037 -66.3925 197.137 -121.221 -1336.85 PRESSAVG: 2763000 671.124 -41.9203 -80.3561 -41.9203 637.157 -92.2721 -72.6987 -87.8219 -1211.86 GPRESSAVG: 2763000 666.719 -42.1015 -74.6901 -46.1859 637.773 -100.775 -62.2311 -72.3331 -1211.54 TIMING: 2763000 CPU: 34488.7, 0.0229668/step Wall: 34488.7, 0.0229668/step, 28.683 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2763000 6400.5734 12361.3054 4974.0310 242.2341 -113856.8984 1282.9793 2.3470 0.0000 34957.1941 -53636.2341 306.2732 -88593.4281 -53455.4246 308.1320 -12189.3173 -13.0963 455099.6848 32.1405 30.9831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2763000 WRITING COORDINATES TO DCD FILE AT STEP 2763000 WRITING COORDINATES TO RESTART FILE AT STEP 2763000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2763000 FINISHED WRITING RESTART VELOCITIES SMD 2763100 -16.4596 -7.24635 -22.0538 0 0 -69.2144 PRESSURE: 2763100 -12085.9 -84.5196 -191.918 -84.5196 -12267.7 -10.9714 -186.135 -11.8583 -13474.4 GPRESSURE: 2763100 290.044 76.7303 -186.625 7.29721 200.744 130.155 -121.485 -58.5179 -1224.98 PRESSAVG: 2763100 622.663 -26.5471 -37.7748 -26.5471 427.999 -101.823 -33.8705 -104.638 -1175.85 GPRESSAVG: 2763100 625.727 -29.7722 -41.3889 -28.0062 427.934 -103.955 -35.1549 -104.939 -1184.77 ENERGY: 2763100 6418.7463 12227.1887 4993.7286 243.1504 -113868.0355 1287.0916 1.3045 0.0000 35196.5172 -53500.3081 308.3700 -88696.8253 -53315.1260 308.4498 -12609.3341 -244.7306 455828.9300 -41.7284 -43.7012 SMD 2763200 -16.3995 -7.01964 -21.9653 0 0 -100.277 PRESSURE: 2763200 -11297.1 271.035 -236.397 271.035 -11436.9 134.151 -231.704 128.545 -12796.6 GPRESSURE: 2763200 1123.14 370.856 -207.886 135.867 1033.87 145.95 -88.8909 65.5566 -698.374 PRESSAVG: 2763200 592.126 30.7989 -118.184 30.7989 451.039 -81.8645 -111.498 -85.0467 -989.398 GPRESSAVG: 2763200 589.716 36.8806 -118.622 33.3147 452.949 -78.0572 -112.053 -93.436 -985.488 ENERGY: 2763200 6396.9807 12343.9660 4936.1169 249.6463 -113924.7737 1396.6090 1.9162 0.0000 35149.3398 -53450.1990 307.9567 -88599.5387 -53266.8595 308.6131 -11843.5043 486.2133 454611.3583 17.9221 19.0589 LDB: ============= START OF LOAD BALANCING ============== 34501 LDB: ============== END OF LOAD BALANCING =============== 34501 SMD 2763300 -16.5379 -6.75748 -22.1919 0 0 -21.9085 PRESSURE: 2763300 -11435.4 -46.4036 -435.967 -46.4036 -11707.2 194.866 -437.06 194.407 -13724.9 GPRESSURE: 2763300 735.992 168.702 -295.785 65.0731 389.68 248.307 -179.035 229.15 -1450.72 PRESSAVG: 2763300 699.068 47.9684 -30.4608 47.9684 462.985 -54.0476 -29.2044 -54.4839 -1117.46 GPRESSAVG: 2763300 696.398 47.9351 -26.6565 50.9712 466.84 -48.7188 -24.025 -56.7595 -1114.26 ENERGY: 2763300 6359.5002 12184.4563 4978.0613 250.3919 -113562.7169 1142.9000 1.5775 0.0000 35122.7064 -53523.1234 307.7233 -88645.8298 -53347.5256 308.5887 -12289.1303 -108.3500 455051.5675 14.8646 16.3267 LDB: ============= START OF LOAD BALANCING ============== 34503.3 LDB: TIME 34503.3 LOAD: AVG 1.5081 MAX 1.55613 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22661 LDB: TIME 34503.3 LOAD: AVG 1.5081 MAX 1.55613 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22661 LDB: ============== END OF LOAD BALANCING =============== 34503.3 SMD 2763400 -16.4687 -6.33094 -22.3297 0 -0 25.5976 PRESSURE: 2763400 -12259.5 -295.04 87.5645 -295.04 -11443.1 -101.55 87.2855 -96.8331 -13711.8 GPRESSURE: 2763400 209.008 -44.7538 93.551 -5.46478 873.98 -147.198 81.2197 11.031 -1208.25 PRESSAVG: 2763400 585.216 -55.0313 -59.1632 -55.0313 551.464 -52.8193 -58.9993 -51.6319 -1129.92 GPRESSAVG: 2763400 585.187 -54.0291 -61.456 -55.9823 546.317 -56.3952 -67.7912 -39.523 -1127.8 ENERGY: 2763400 6419.7838 12230.4729 4958.4744 263.2798 -113761.9090 1163.7477 0.9299 0.0000 35277.4878 -53447.7327 309.0794 -88725.2205 -53258.0028 308.7185 -12471.4438 -41.7528 454768.8542 2.2517 1.2343 SMD 2763500 -16.5265 -5.99871 -22.3834 0 -0 43.9279 PRESSURE: 2763500 -11909.8 -341.165 -178.549 -341.165 -11906.5 -28.9172 -177.352 -14.272 -13949.8 GPRESSURE: 2763500 488.598 98.336 -252.262 -191.968 126.815 140.346 -154.978 91.4862 -1603.85 PRESSAVG: 2763500 593.701 -50.5028 -17.7511 -50.5028 573.901 -52.3887 -21.2551 -45.9376 -1062.73 GPRESSAVG: 2763500 597.046 -46.2523 -26.4244 -52.7046 574.175 -56.7294 -22.5126 -57.1151 -1071.24 ENERGY: 2763500 6427.5270 12287.1057 4974.4851 246.6239 -113826.6610 1293.7425 1.6585 0.0000 35161.7540 -53433.7643 308.0654 -88595.5182 -53250.1573 309.1032 -12588.7256 -329.4803 454921.0437 34.9580 33.3272 SMD 2763600 -16.6218 -6.27517 -22.4439 0 -0 64.5803 PRESSURE: 2763600 -12144.3 -203.886 -91.7266 -203.886 -11030.2 -184.411 -84.4282 -181.864 -13506.2 GPRESSURE: 2763600 183.08 -37.3621 -45.4383 75.6042 739.723 -170.584 -30.3411 0.0546447 -1357.22 PRESSAVG: 2763600 653.847 -63.1413 -15.4386 -63.1413 561.111 -66.2561 -11.2652 -58.5491 -1220.7 GPRESSAVG: 2763600 653.12 -73.5302 -10.4042 -59.6638 561.148 -53.044 -3.39545 -57.0804 -1220.71 ENERGY: 2763600 6399.6878 12265.7918 4959.5844 260.4014 -113378.3654 1093.3855 1.7196 0.0000 35054.4994 -53343.2956 307.1257 -88397.7950 -53162.2143 309.2289 -12226.8826 -144.8049 455819.0780 -1.9150 -2.1470 SMD 2763700 -16.7124 -6.68467 -22.3816 0 -0 42.5967 PRESSURE: 2763700 -11828.8 -30.2192 -98.5513 -30.2192 -11409.5 -638.586 -96.0381 -638.048 -13519.4 GPRESSURE: 2763700 441.327 70.5031 -21.8554 55.8307 817.889 -292.567 -145.554 -404.047 -1397.59 PRESSAVG: 2763700 571.78 -101.211 57.564 -101.211 632.327 -31.727 63.0188 -30.7837 -1081.32 GPRESSAVG: 2763700 577.299 -98.9449 48.4906 -103.095 636.371 -27.4731 58.8372 -25.5456 -1073.62 ENERGY: 2763700 6360.3255 12206.7666 5043.5510 247.0249 -113829.1841 1296.0232 0.9364 0.0000 35281.9281 -53392.6284 309.1183 -88674.5565 -53200.7091 309.0455 -12252.5780 -46.1260 453318.8304 40.9288 46.6819 SMD 2763800 -16.3076 -6.90428 -22.0666 0 0 -67.1882 PRESSURE: 2763800 -11800.5 6.10223 -45.1471 6.10223 -11387.1 -421.503 -50.9286 -418.562 -13166.3 GPRESSURE: 2763800 402.11 79.9055 101.568 67.7309 733.881 -89.8254 8.02937 -96.6603 -930.471 PRESSAVG: 2763800 548.892 46.7586 116.953 46.7586 603.847 -158.219 114.133 -157.043 -1174.18 GPRESSAVG: 2763800 542.666 46.22 133.195 50.7453 601.773 -163.445 113.296 -152.844 -1173.46 ENERGY: 2763800 6393.0388 12154.9259 4980.3530 244.8134 -113639.6133 1171.9977 1.1043 0.0000 35269.4537 -53423.9266 309.0090 -88693.3803 -53240.7606 309.0446 -12117.9976 68.5065 453591.7717 -7.1475 -9.6746 SMD 2763900 -16.1087 -6.93641 -22.1461 0 0 -39.9164 PRESSURE: 2763900 -11748.3 -355.486 41.7918 -355.486 -11391.9 -29.5919 33.9723 -34.2927 -13357.9 GPRESSURE: 2763900 472.508 -355.431 174.736 -192.586 718.259 111.22 109.321 -1.4555 -1131.91 PRESSAVG: 2763900 600.365 -20.8793 9.86413 -20.8793 674.771 -4.87557 0.767395 -6.71908 -1264.07 GPRESSAVG: 2763900 600.487 -19.0227 -3.06428 -29.9881 678.078 -4.72528 4.47723 -16.9321 -1265.82 ENERGY: 2763900 6449.7927 12141.2810 4987.8916 235.9587 -113754.7929 1414.8774 1.5621 0.0000 35079.7606 -53443.6686 307.3470 -88523.4292 -53256.0464 309.1605 -12166.0439 19.6193 453507.6253 3.6889 4.2486 SMD 2764000 -15.7383 -7.31528 -21.9901 0 0 -94.466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2764000 -11791.2 -3.96542 448.142 -3.96542 -11683.2 -105.396 441.066 -116.28 -13678.5 GPRESSURE: 2764000 672.306 -106.175 554.848 -339.258 599.196 139.401 268.272 -121.678 -953.862 PRESSAVG: 2764000 529.469 -80.1328 91.4085 -80.1328 641.533 56.5539 85.9959 50.2516 -1133.82 GPRESSAVG: 2764000 538.886 -84.081 104.213 -70.467 635.887 52.8977 71.0475 46.7774 -1130.05 TIMING: 2764000 CPU: 34511.8, 0.0231317/step Wall: 34511.8, 0.0231317/step, 28.8825 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2764000 6328.7462 12166.4533 5037.2062 248.3364 -113719.1617 1202.0962 0.6507 0.0000 35302.1158 -53433.5569 309.2952 -88735.6727 -53246.6569 309.2182 -12384.3376 105.8800 454046.6846 12.3926 14.9069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2764000 WRITING COORDINATES TO DCD FILE AT STEP 2764000 WRITING COORDINATES TO RESTART FILE AT STEP 2764000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2764000 FINISHED WRITING RESTART VELOCITIES SMD 2764100 -16.159 -7.16034 -22.0634 0 0 -69.3535 PRESSURE: 2764100 -11476.7 -110.679 -41.6155 -110.679 -11530.5 -113.425 -46.2869 -121.396 -13368 GPRESSURE: 2764100 938.694 -133.393 -86.2049 -395.661 555.824 87.9808 -134.418 119.229 -912.126 PRESSAVG: 2764100 726.22 -86.4454 118.722 -86.4454 484.114 -74.4689 113.784 -82.9779 -1223.56 GPRESSAVG: 2764100 717.347 -81.5455 112.985 -90.8445 481.131 -73.1992 120.262 -82.6374 -1221.68 ENERGY: 2764100 6393.0657 12239.1656 4983.7312 239.2653 -113364.5576 1116.4942 0.5905 0.0000 34910.8661 -53481.3791 305.8673 -88392.2452 -53290.7057 308.0744 -12125.0962 194.1306 454906.6051 -4.4093 -7.7353 SMD 2764200 -16.2639 -6.8139 -22.1049 0 0 -55.2684 PRESSURE: 2764200 -11381.2 -40.3934 444.512 -40.3934 -11921.7 -182.325 443.858 -177.493 -14138.5 GPRESSURE: 2764200 723.093 33.5551 180.793 -125.042 243.52 9.97344 165.415 32.5471 -1736.64 PRESSAVG: 2764200 544.632 -6.5992 76.6036 -6.5992 453.412 -70.1067 73.1684 -72.1449 -1098.51 GPRESSAVG: 2764200 543.095 -2.85838 74.6919 -15.6918 458.33 -68.783 74.2141 -59.8366 -1106.32 ENERGY: 2764200 6391.1160 12039.5536 5026.2760 242.2045 -113862.2980 1323.0039 0.9205 0.0000 35292.8362 -53546.3873 309.2139 -88839.2235 -53360.8096 307.5748 -12480.4444 -256.6769 455017.4854 -33.4894 -34.9642 SMD 2764300 -16.5011 -6.95376 -22.2615 0 0 -1.2166 PRESSURE: 2764300 -11430 90.2137 -330.131 90.2137 -11384.8 -47.9911 -328.351 -34.3822 -13364.8 GPRESSURE: 2764300 569.349 130.772 -11.7851 108.849 751.748 22.3807 -280.913 133.213 -1139.8 PRESSAVG: 2764300 637.728 74.5397 79.2665 74.5397 583.652 -35.5221 80.3565 -27.6927 -1185.45 GPRESSAVG: 2764300 639.52 60.6534 90.0618 98.556 578.442 -42.3914 81.8806 -32.6436 -1183.43 ENERGY: 2764300 6433.1905 12165.9901 5057.9713 239.3081 -113753.8756 1253.8339 1.4117 0.0000 35125.9718 -53476.1980 307.7519 -88602.1698 -53283.9811 308.1740 -12059.8627 60.4322 454498.4982 11.9768 11.5099 SMD 2764400 -16.584 -6.99985 -22.1904 0 0 -26.275 PRESSURE: 2764400 -11604.7 -91.7876 306.302 -91.7876 -12000.6 198.379 315.384 215.724 -13624.9 GPRESSURE: 2764400 620.679 24.5645 190.256 -131.94 373.139 104.642 81.2089 146.703 -1288.93 PRESSAVG: 2764400 630.752 19.3001 33.2243 19.3001 593.237 -162.497 40.2549 -150.14 -1146.97 GPRESSAVG: 2764400 635.611 32.5452 19.6444 10.2184 599.841 -156.575 48.0593 -157.27 -1153.75 ENERGY: 2764400 6359.6767 12117.2619 5043.7573 250.9942 -113738.2544 1207.4938 1.7400 0.0000 35343.5707 -53413.7597 309.6584 -88757.3304 -53225.3775 308.1346 -12410.0704 -98.3698 454112.4890 25.6729 27.2336 SMD 2764500 -17.0423 -7.183 -21.9599 0 0 -106.7 PRESSURE: 2764500 -11239.6 175.901 14.4773 175.901 -11220.1 -146.103 25.2568 -130.674 -13448.4 GPRESSURE: 2764500 921.848 210.743 100.029 119.777 1046.25 -314.536 230.591 -280.713 -1192.76 PRESSAVG: 2764500 768.84 121.407 90.4302 121.407 560.005 -4.2708 100.882 13.4751 -1283.14 GPRESSAVG: 2764500 761.35 126.016 87.6743 103.609 557.91 -10.3534 98.5145 17.4418 -1276.62 ENERGY: 2764500 6355.7292 12327.1846 5021.5590 255.1023 -113991.3450 1468.5402 2.4808 0.0000 35279.4087 -53281.3403 309.0962 -88560.7490 -53088.4760 309.8409 -11969.3636 258.4485 454081.4941 15.2347 14.2136 SMD 2764600 -17.0291 -7.05261 -21.9823 0 0 -99.2449 PRESSURE: 2764600 -11587.6 228.074 21.1611 228.074 -11779.6 -3.59922 29.3677 2.62381 -13523.7 GPRESSURE: 2764600 513.102 66.9444 141.893 215.695 499.526 49.4011 80.5317 -9.79555 -1352.93 PRESSAVG: 2764600 611.273 47.3554 106.588 47.3554 636.936 -63.5721 117.3 -55.691 -1196.89 GPRESSAVG: 2764600 613.843 27.8358 122.898 56.1947 630.946 -60.0613 113.352 -59.0136 -1201.48 ENERGY: 2764600 6358.4330 12416.7801 5017.9231 253.6443 -113850.7828 1168.7835 1.5653 0.0000 35394.8802 -53238.7732 310.1079 -88633.6534 -53048.4064 309.2703 -12296.9623 -113.4324 454477.9947 17.1069 14.4361 SMD 2764700 -16.8313 -6.81789 -22.2762 0 -0 2.51269 PRESSURE: 2764700 -11742.5 46.6888 -102.984 46.6888 -12335.9 38.7037 -89.7199 44.5073 -13609.3 GPRESSURE: 2764700 335.387 169.891 85.5833 -24.2582 -37.6823 264.236 -32.2621 255.747 -1422.57 PRESSAVG: 2764700 672.236 19.9918 7.03919 19.9918 577.71 -165.875 14.8537 -161.222 -1143.2 GPRESSAVG: 2764700 665.94 22.0989 -1.5349 23.0107 587.237 -166.437 11.4078 -154.286 -1135.56 ENERGY: 2764700 6364.4524 12269.8221 5013.3872 255.0382 -113504.5958 1034.8468 2.4869 0.0000 35276.8547 -53287.7075 309.0739 -88564.5622 -53104.3364 309.5823 -12562.5750 -374.9535 455073.9887 35.5834 39.2055 SMD 2764800 -16.242 -6.57359 -22.01 0 0 -90.3311 PRESSURE: 2764800 -11169.3 177.833 19.4456 177.833 -11504.4 -388.319 30.0202 -377.492 -13009.4 GPRESSURE: 2764800 793.865 59.1187 94.6341 46.3103 632.31 -201.612 78.0176 -295.791 -1169.06 PRESSAVG: 2764800 689.204 105.39 39.5028 105.39 519.013 -106.991 50.8305 -96.1375 -1159.17 GPRESSAVG: 2764800 691.113 115.054 49.6071 102.139 522.532 -100.373 58.1714 -100.999 -1167.89 ENERGY: 2764800 6350.2953 12408.6268 4976.9679 246.4826 -113586.2157 1050.2492 2.0708 0.0000 35300.3142 -53251.2089 309.2794 -88551.5232 -53057.4514 308.8511 -11894.3872 85.7052 454427.2679 16.3506 15.2513 SMD 2764900 -16.3678 -6.84188 -22.0572 0 0 -74.2663 PRESSURE: 2764900 -11940.2 309.193 -94.4781 309.193 -11596.8 -6.88951 -81.4191 5.91934 -13426.1 GPRESSURE: 2764900 224.863 -56.5378 -45.6316 87.5216 603.992 -77.3336 -181.122 53.8426 -1316.55 PRESSAVG: 2764900 667.451 131.41 15.1873 131.41 467.436 -106.261 24.4072 -94.3056 -1124.16 GPRESSAVG: 2764900 672.05 129.913 4.29601 134.678 462.691 -103.144 29.5259 -100.064 -1120.51 ENERGY: 2764900 6391.6198 12217.1838 5035.6076 249.4966 -113275.2101 900.8802 1.1983 0.0000 35185.7503 -53293.4735 308.2757 -88479.2238 -53111.7812 308.7962 -12321.0447 -162.5652 454593.0363 3.5748 4.7446 SMD 2765000 -16.5407 -6.70994 -22.105 0 0 -58.0198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2765000 -12426.1 441.081 3.56575 441.081 -11785.3 -199.459 8.2209 -192.348 -13265 GPRESSURE: 2765000 119.953 239.795 37.2513 361.694 535.826 -330.46 115.953 -226.868 -1268.39 PRESSAVG: 2765000 511.436 179.407 46.6621 179.407 551.74 -26.9699 53.7237 -18.9172 -1082.47 GPRESSAVG: 2765000 515.695 178.868 50.8075 174.324 545.927 -43.5805 45.4886 -9.48348 -1066.12 TIMING: 2765000 CPU: 34534.8, 0.023016/step Wall: 34534.8, 0.023016/step, 28.7317 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2765000 6410.3624 12351.2866 4995.6652 261.0716 -113429.8392 1029.7465 0.5656 0.0000 35142.5329 -53238.6084 307.8970 -88381.1413 -53056.1121 309.4355 -12492.1115 -204.2048 455189.1944 -6.4301 -1.5000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2765000 WRITING COORDINATES TO DCD FILE AT STEP 2765000 WRITING COORDINATES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART VELOCITIES SMD 2765100 -16.751 -6.46219 -21.9659 0 0 -106.7 PRESSURE: 2765100 -12062.5 103.72 -279.603 103.72 -11853.9 -120.793 -274.249 -117 -13027.9 GPRESSURE: 2765100 743.734 133.793 -167.378 180.913 714.989 -243.945 -43.5728 -72.9874 -827.442 PRESSAVG: 2765100 518.487 48.1372 12.2109 48.1372 432.419 -33.0832 17.8507 -29.5257 -891.282 GPRESSAVG: 2765100 519.175 52.2954 20.3696 57.8325 437.71 -29.5231 24.6849 -34.0422 -906.798 ENERGY: 2765100 6379.2042 12123.8354 5075.7952 235.6888 -113503.0079 1185.5964 2.0119 0.0000 35415.5442 -53085.3318 310.2890 -88500.8760 -52900.0879 309.6949 -12314.7725 210.4268 454055.3487 19.8747 16.6959 SMD 2765200 -16.6555 -6.62764 -21.898 0 0 -130.61 PRESSURE: 2765200 -12468.1 -109.876 121.84 -109.876 -11851.6 60.2979 129.543 59.7353 -13777.5 GPRESSURE: 2765200 524.113 -132.652 241.682 -100.753 678.887 64.1039 130.436 150.857 -1460.59 PRESSAVG: 2765200 670.076 145.133 54.0418 145.133 544.382 -95.039 61.1428 -94.6957 -1188.8 GPRESSAVG: 2765200 666.064 139.666 36.6803 141.57 542.148 -91.8189 55.0345 -91.1905 -1190.88 ENERGY: 2765200 6499.3854 12425.3242 5019.0101 262.7858 -113842.3121 1361.8748 2.0959 0.0000 35252.2629 -53019.5730 308.8584 -88271.8359 -52832.3142 310.2485 -12699.0600 -85.8625 453576.3369 8.5516 5.7765 SMD 2765300 -16.5639 -6.92889 -21.9188 0 0 -123.735 PRESSURE: 2765300 -12273.2 -258.046 176.185 -258.046 -11603.1 86.862 181.873 89.5525 -13226.3 GPRESSURE: 2765300 413.073 -172.153 54.9281 -28.1014 653.525 76.5661 112.65 127.586 -1004.79 PRESSAVG: 2765300 595.013 47.6937 -107.608 47.6937 585.187 -26.0723 -100.375 -25.9192 -1234.02 GPRESSAVG: 2765300 598.238 41.7718 -99.5934 51.7456 570.206 -16.2158 -115.509 -32.6195 -1238.47 ENERGY: 2765300 6455.8828 12366.8410 5031.4246 256.0896 -113389.0629 1129.0593 2.0520 0.0000 35234.1731 -52913.5406 308.6999 -88147.7137 -52723.9822 309.8336 -12367.4972 20.6036 455239.2336 -17.9391 -23.3417 SMD 2765400 -16.4977 -7.05309 -22.024 0 0 -87.5348 PRESSURE: 2765400 -11661.6 -144.572 -449.62 -144.572 -11052.5 -145.554 -451.473 -138.738 -13405.3 GPRESSURE: 2765400 566.785 82.625 -241.815 152.562 860.656 -47.5999 -307.578 -85.2315 -1283.04 PRESSAVG: 2765400 583.084 119.482 -92.1548 119.482 591.25 -42.5995 -87.6681 -36.2417 -1162.92 GPRESSAVG: 2765400 575.686 125.711 -98.9394 110.46 597.071 -44.3887 -81.5327 -33.1723 -1151.74 ENERGY: 2765400 6478.6254 12292.0151 5072.1050 263.7480 -113657.2279 1407.8536 1.8348 0.0000 35201.4559 -52939.5901 308.4133 -88141.0461 -52752.5361 309.9179 -12039.7971 48.1346 455871.6622 3.8056 7.0058 SMD 2765500 -16.3921 -7.00813 -22.0656 0 0 -73.4238 PRESSURE: 2765500 -11301 254.268 -388.6 254.268 -11084.5 81.8836 -384.541 85.1221 -12877 GPRESSURE: 2765500 771.315 187.731 -333.245 148.07 510.609 165.372 -207.09 72.4825 -994.988 PRESSAVG: 2765500 532.083 72.2606 -149.653 72.2606 637.392 31.2102 -149.621 38.4611 -1187.63 GPRESSAVG: 2765500 537.455 80.0125 -147.631 65.6572 642.306 15.225 -146.295 47.1082 -1190.3 ENERGY: 2765500 6334.0804 12353.6544 5034.9132 245.5413 -113541.3292 1256.1474 1.4725 0.0000 35315.7862 -52999.7338 309.4150 -88315.5200 -52816.5343 310.0938 -11754.1812 95.6449 456057.7033 -6.0504 -3.5115 SMD 2765600 -16.2884 -7.50656 -22.3578 0 -0 27.7186 PRESSURE: 2765600 -11121.6 208.463 -410.706 208.463 -11286.4 226.669 -408.678 227.799 -12809.8 GPRESSURE: 2765600 795.802 -12.2401 -229.515 131.836 698.224 258.62 -188.955 228.35 -864.738 PRESSAVG: 2765600 581.598 57.0716 -158.443 57.0716 584.51 42.9656 -156.838 43.1633 -1193.68 GPRESSAVG: 2765600 587.704 48.9713 -149.767 67.8277 585.071 44.8677 -162.572 40.9507 -1198.66 ENERGY: 2765600 6367.5562 12398.5508 4976.1171 251.4240 -113639.3677 1425.3027 0.9485 0.0000 35247.5161 -52971.9524 308.8168 -88219.4686 -52790.8821 310.1468 -11739.2584 209.7625 455012.9030 -9.1922 -8.6275 SMD 2765700 -16.1515 -8.06195 -22.2376 0 0 -14.3769 PRESSURE: 2765700 -12010.2 326.717 -44.9451 326.717 -11615.5 271.997 -44.5682 288.056 -13370.1 GPRESSURE: 2765700 365.13 17.2658 -70.7224 282.099 513.416 142.681 -270.361 133.037 -1218.37 PRESSAVG: 2765700 474.336 100.196 -135.183 100.196 684.808 72.2035 -137.688 78.2076 -1113.01 GPRESSAVG: 2765700 474.137 104.582 -138.401 86.5004 688.272 78.4307 -131.876 62.4232 -1109.69 ENERGY: 2765700 6337.7797 12258.2255 4996.7911 229.4707 -113571.5420 1225.4357 1.1796 0.0000 35571.0980 -52951.5617 311.6518 -88522.6597 -52763.9849 310.7605 -12331.9197 -113.2761 454651.2601 15.3794 17.5724 SMD 2765800 -15.9808 -7.94053 -22.4627 0 -0 63.4601 PRESSURE: 2765800 -11549.6 138.204 -426.66 138.204 -11350.1 83.4565 -428.905 99.0535 -13612.5 GPRESSURE: 2765800 493.273 61.411 -415.14 54.8379 562.296 -10.6743 -351.714 121.866 -1484.87 PRESSAVG: 2765800 692.618 67.5649 -71.5276 67.5649 671.268 26.9072 -72.1761 42.0113 -1362.65 GPRESSAVG: 2765800 685.052 68.6296 -67.6572 68.8915 671.74 25.34 -73.0573 47.5262 -1359.66 ENERGY: 2765800 6345.3856 12309.4237 5020.2918 256.4714 -113505.4105 1162.2336 1.0819 0.0000 35378.9104 -53031.6122 309.9680 -88410.5226 -52836.9252 310.0449 -12170.7356 -143.1000 453781.9494 0.4107 -0.9576 SMD 2765900 -15.8115 -8.1468 -22.3374 0 -0 19.5925 PRESSURE: 2765900 -11266.8 205.133 -144.428 205.133 -12669.4 -88.0892 -143.3 -70.6338 -13805.6 GPRESSURE: 2765900 1067.32 134.475 -54.8412 12.6444 96.4002 16.4609 0.660636 -150.071 -1535.13 PRESSAVG: 2765900 739.121 134.365 -190.161 134.365 538.624 -101.181 -189.675 -78.0206 -1258.21 GPRESSAVG: 2765900 740.529 126.644 -189.847 148.093 538.339 -98.1014 -180.531 -73.533 -1258.19 ENERGY: 2765900 6493.3649 12396.4825 5022.8410 246.9678 -113520.6852 1072.6944 2.4013 0.0000 35269.3524 -53016.5810 309.0081 -88285.9334 -52834.7358 309.4767 -12580.6057 -123.8035 454753.7381 6.5121 6.8944 SMD 2766000 -15.5173 -8.01497 -21.8828 0 0 -138.678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2766000 -11096.6 307.133 -96.4442 307.133 -12159.5 -169.419 -99.2819 -149.36 -13240.9 GPRESSURE: 2766000 1359.73 21.179 -7.36283 38.1718 703.334 71.147 83.4213 -30.0476 -940.029 PRESSAVG: 2766000 683.892 149.121 -78.977 149.121 504.37 8.76408 -79.4286 29.1734 -1252.45 GPRESSAVG: 2766000 681.522 156.649 -85.9286 147.357 507.564 4.08667 -78.5086 37.0309 -1246.8 TIMING: 2766000 CPU: 34557.8, 0.0229717/step Wall: 34557.8, 0.0229717/step, 28.6699 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2766000 6437.0857 12370.0744 4984.2962 253.7042 -114078.9002 1639.9472 2.5693 0.0000 35273.0117 -53118.2114 309.0402 -88391.2231 -52939.2781 309.3881 -12165.6498 374.3443 453263.3284 -21.3948 -19.2373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2766000 WRITING COORDINATES TO DCD FILE AT STEP 2766000 WRITING COORDINATES TO RESTART FILE AT STEP 2766000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2766000 FINISHED WRITING RESTART VELOCITIES SMD 2766100 -15.6222 -7.72745 -21.809 0 0 -164.658 PRESSURE: 2766100 -11622.1 231.857 64.7788 231.857 -12121.7 -598.165 66.8996 -579.955 -13260.4 GPRESSURE: 2766100 565.95 17.9466 41.8693 138.959 424.784 -332.047 -52.6121 -197.789 -872.805 PRESSAVG: 2766100 690.201 132.266 -88.5209 132.266 599.661 37.4199 -86.7808 55.0989 -1185.56 GPRESSAVG: 2766100 689.089 131.766 -91.4109 128.559 593.504 46.6187 -86.4927 54.0831 -1185.47 ENERGY: 2766100 6351.1969 12209.6190 5039.1248 241.9186 -113676.5858 1371.0317 2.8402 0.0000 35344.4347 -53116.4198 309.6660 -88460.8546 -52923.0470 309.2167 -12334.7430 39.3095 454332.2321 34.7665 32.3734 SMD 2766200 -15.6279 -7.63509 -22.1521 0 0 -45.8098 PRESSURE: 2766200 -11787 34.7018 -468.431 34.7018 -12456.9 -76.6244 -467.16 -62.553 -13872.7 GPRESSURE: 2766200 232.27 26.4671 -446.448 37.1903 142.49 -76.3601 -409.881 -97.4961 -1367.6 PRESSAVG: 2766200 622.682 138.134 -107.122 138.134 544.219 -85.459 -105.228 -66.8326 -1073.73 GPRESSAVG: 2766200 624.248 136.315 -107.42 135.069 542.371 -85.1347 -114.843 -74.1113 -1078.69 ENERGY: 2766200 6429.4170 12269.1860 5075.1947 247.7504 -113792.1770 1400.4795 1.8748 0.0000 35191.5689 -53176.7057 308.3266 -88368.2746 -52992.7154 309.2174 -12705.5213 -330.9476 455500.2884 31.0562 29.3103 SMD 2766300 -15.5507 -8.00572 -22.2689 0 0 -5.58231 PRESSURE: 2766300 -11706 320.281 -373.131 320.281 -11410.8 -197.356 -377.673 -180.95 -13584.4 GPRESSURE: 2766300 446.184 195.221 -210.926 295.669 744.427 56.1812 -197.98 -13.6533 -1343.08 PRESSAVG: 2766300 604.254 191.06 -101.726 191.06 565.926 -21.3474 -101.828 -6.97398 -1155.2 GPRESSAVG: 2766300 606 184.559 -93.7269 197.097 567.752 -34.1519 -101.777 -13.5721 -1153.22 ENERGY: 2766300 6336.0313 12221.4199 5037.2774 251.9731 -113768.1585 1387.1488 1.7620 0.0000 35324.0930 -53208.4529 309.4877 -88532.5459 -53020.9131 308.5664 -12233.7287 -50.8232 455301.9361 4.9942 6.8446 SMD 2766400 -15.7329 -7.70697 -22.2557 0 0 -10.5354 PRESSURE: 2766400 -11737.1 423.971 -322.764 423.971 -11756.3 -403.905 -330.531 -384.191 -13018.6 GPRESSURE: 2766400 402.844 318.895 36.4531 336.728 409.041 -72.4048 -18.6206 -117.06 -1078.21 PRESSAVG: 2766400 601.407 97.1806 8.61018 97.1806 632.811 -58.0984 2.75203 -37.9508 -1209.71 GPRESSAVG: 2766400 597.368 103.642 2.3281 101.406 636.77 -41.2411 7.17601 -25.064 -1218.09 ENERGY: 2766400 6325.7841 12345.8198 4982.7139 253.5008 -113554.8245 1215.0266 2.2812 0.0000 35305.8749 -53123.8232 309.3281 -88429.6980 -52936.6816 309.7332 -12170.6346 -88.7746 455586.9457 8.1700 5.3488 SMD 2766500 -15.8877 -6.91056 -22.0892 0 0 -68.7001 PRESSURE: 2766500 -12036.1 -26.2671 -251.192 -26.2671 -12174.9 -167.35 -261.874 -160.64 -13463.9 GPRESSURE: 2766500 315.188 38.279 -192.194 -47.6581 345.849 -64.5352 -145.81 16.3516 -1402.94 PRESSAVG: 2766500 540.361 0.414904 -31.9782 0.414904 599.805 -62.4895 -43.1801 -50.4021 -1164.77 GPRESSAVG: 2766500 537.9 0.269268 -21.0831 2.40885 600.556 -72.7287 -46.5871 -51.0026 -1155.99 ENERGY: 2766500 6392.3382 12309.1155 4993.0388 257.3016 -113534.9348 983.3873 2.6041 0.0000 35420.6595 -53176.4898 310.3338 -88597.1492 -52991.2146 309.0680 -12558.2868 -247.3016 455046.5741 -8.2030 -5.8435 SMD 2766600 -16.2015 -7.3027 -22.139 0 0 -51.7775 PRESSURE: 2766600 -10998.8 79.3401 -172.43 79.3401 -11747.4 -222.442 -172.245 -225.32 -12969.1 GPRESSURE: 2766600 1200.38 -60.5974 -202.558 -17.3179 810.682 -214.164 -227.035 -99.4508 -928.346 PRESSAVG: 2766600 651.008 94.1564 -197.474 94.1564 514.446 -91.8864 -201.2 -89.061 -1223.66 GPRESSAVG: 2766600 659.344 85.3862 -204.177 88.682 511.564 -93.5979 -192.926 -85.7833 -1223.7 ENERGY: 2766600 6424.1781 12462.2190 4946.5420 248.4340 -113903.3047 1385.3159 1.8312 0.0000 35273.1342 -53161.6502 309.0413 -88434.7844 -52976.2585 309.7177 -11905.0967 360.9042 454115.4364 -19.4016 -17.5965 SMD 2766700 -15.9043 -7.66904 -21.8398 0 0 -156.046 PRESSURE: 2766700 -11799.3 -53.8579 -189.662 -53.8579 -12638.3 -237.009 -176.756 -232.763 -13576 GPRESSURE: 2766700 226.64 21.3941 -52.5997 -16.2236 15.6489 -109.974 -100.049 -49.635 -1492.17 PRESSAVG: 2766700 743.958 145.553 -101.036 145.553 498.971 -51.0947 -93.7615 -45.8962 -1179.42 GPRESSAVG: 2766700 737.702 148.196 -100.671 138.508 496.208 -50.8426 -92.3498 -57.5102 -1181.9 ENERGY: 2766700 6433.2646 12224.0195 5020.1582 242.6305 -113271.8380 871.1459 1.7342 0.0000 35358.8977 -53119.9874 309.7927 -88478.8851 -52937.7628 309.3352 -12671.1929 -416.6281 456121.1978 21.1703 17.3372 SMD 2766800 -15.6221 -7.75055 -22.0615 0 0 -79.3641 PRESSURE: 2766800 -11132 -219.382 -291.587 -219.382 -11510.1 -189.278 -289.114 -176.891 -13363.3 GPRESSURE: 2766800 1029.65 -85.9887 52.0117 -72.5688 825.183 -35.2644 -125.062 -24.4943 -907.779 PRESSAVG: 2766800 618.589 -12.8726 -130.948 -12.8726 411.333 -117.385 -121.764 -107.491 -1122.19 GPRESSAVG: 2766800 623.509 -16.0389 -124.603 -10.6061 409.155 -115.421 -130.913 -98.8053 -1114.99 ENERGY: 2766800 6408.3876 12381.9503 4995.3163 247.2273 -113885.8328 1424.0718 1.5078 0.0000 35235.4548 -53191.9170 308.7111 -88427.3717 -53011.5081 309.4250 -12001.8135 315.6838 455356.5904 -30.7561 -27.4419 SMD 2766900 -15.8186 -7.86901 -21.9734 0 0 -110.322 PRESSURE: 2766900 -11353.7 77.9727 -149.234 77.9727 -11674 -95.5217 -160.616 -87.0982 -13106.7 GPRESSURE: 2766900 783.522 -58.8528 -63.1901 32.55 314.208 -121.437 12.2332 -215.303 -1285.41 PRESSAVG: 2766900 651.481 -32.656 -75.6619 -32.656 531.463 -12.764 -83.0181 -3.35375 -1224.92 GPRESSAVG: 2766900 651.506 -29.3318 -89.5698 -32.8315 534.357 -1.6126 -75.5356 -11.7597 -1236.17 ENERGY: 2766900 6384.9178 12260.8086 5043.6332 251.9410 -113507.3857 1132.9586 1.9614 0.0000 35235.3148 -53195.8504 308.7099 -88431.1651 -53010.6619 309.5085 -12044.8222 -62.5598 455404.6364 -13.9917 -16.7677 SMD 2767000 -16.2703 -7.17944 -22.1381 0 0 -53.4605 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2767000 -11870 -43.8377 170.757 -43.8377 -11639.9 137.052 160.418 142.867 -12905.3 GPRESSURE: 2767000 501.702 -218.89 122.067 72.0783 531.682 -49.3583 101.272 -150.629 -1055.98 PRESSAVG: 2767000 657.806 -24.9869 -88.3924 -24.9869 511.324 -65.0523 -98.9524 -61.6933 -1145.24 GPRESSAVG: 2767000 659.837 -32.9371 -83.799 -13.107 510.172 -74.8084 -100.801 -57.9467 -1144.02 TIMING: 2767000 CPU: 34580.7, 0.0228779/step Wall: 34580.7, 0.0228779/step, 28.5465 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2767000 6317.1709 12268.8688 5041.0578 265.3174 -113510.3081 1221.1694 1.8726 0.0000 35213.9998 -53180.8514 308.5232 -88394.8512 -52991.8573 308.8319 -12138.3865 -7.5314 455789.3813 7.9631 8.6618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2767000 WRITING COORDINATES TO DCD FILE AT STEP 2767000 WRITING COORDINATES TO RESTART FILE AT STEP 2767000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2767000 FINISHED WRITING RESTART VELOCITIES SMD 2767100 -16.862 -6.72166 -22.1762 0 0 -40.5811 PRESSURE: 2767100 -11990.5 -110.932 -204.084 -110.932 -11232.6 19.6272 -215.021 28.2894 -13171.4 GPRESSURE: 2767100 382.428 65.5354 -306.96 -72.5778 740.409 120.943 -178.478 -91.7 -1192.02 PRESSAVG: 2767100 676.234 -19.8703 16.1163 -19.8703 442.34 -8.09434 6.51502 0.365469 -1184.01 GPRESSAVG: 2767100 676.521 -12.8733 14.3247 -30.6532 450.165 -4.40264 -0.31725 -2.03435 -1175.11 ENERGY: 2767100 6357.5291 12323.3501 4993.8941 252.8986 -113582.2604 1151.0406 1.5185 0.0000 35379.7311 -53122.2984 309.9752 -88502.0295 -52937.0485 309.1919 -12131.5230 -23.0620 455962.1362 -21.8129 -16.1403 SMD 2767200 -16.9362 -6.47449 -22.2236 0 0 -24.4641 PRESSURE: 2767200 -12142.5 207.181 155.804 207.181 -11312.4 68.5752 143.248 82.4228 -13633.5 GPRESSURE: 2767200 433.033 164.043 266.106 60.843 757.812 47.2849 137.393 12.8336 -1199.5 PRESSAVG: 2767200 576.623 69.8666 -50.682 69.8666 555.112 85.5965 -63.4562 95.2781 -1109.1 GPRESSAVG: 2767200 567.229 73.7238 -51.1151 78.0528 552.361 85.4147 -56.3096 98.0642 -1108.66 ENERGY: 2767200 6317.2436 12420.9309 4998.7630 251.8036 -113659.1028 1110.3747 1.2313 0.0000 35423.0732 -53135.6826 310.3549 -88558.7559 -52942.9500 310.7872 -12362.8073 -2.8852 455356.6469 7.5441 3.6435 LDB: ============= START OF LOAD BALANCING ============== 34592.9 LDB: ============== END OF LOAD BALANCING =============== 34592.9 SMD 2767300 -16.6087 -6.26545 -22.3065 0 -0 3.99832 PRESSURE: 2767300 -11733 -176.691 219.372 -176.691 -11807.1 144.762 204.301 166.646 -13626.3 GPRESSURE: 2767300 782.632 -215.241 117.087 -253.459 562.251 354.207 -4.26141 169.704 -1178.84 PRESSAVG: 2767300 615.543 -17.6752 -10.1078 -17.6752 470.182 -16.5908 -26.5036 0.190479 -1088.93 GPRESSAVG: 2767300 621.393 -11.1144 0.663132 -29.5496 474.534 -19.4574 -39.542 -0.951825 -1095.57 ENERGY: 2767300 6328.5437 12289.7942 5018.5798 245.0875 -113495.2867 1175.0839 2.1958 0.0000 35243.8521 -53192.1496 308.7847 -88436.0017 -53001.8343 310.0959 -12388.7761 55.3485 455221.0168 -1.0673 0.1187 LDB: ============= START OF LOAD BALANCING ============== 34595.2 LDB: TIME 34595.2 LOAD: AVG 1.51245 MAX 1.55244 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2307 LDB: TIME 34595.2 LOAD: AVG 1.51245 MAX 1.55244 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2307 LDB: ============== END OF LOAD BALANCING =============== 34595.2 SMD 2767400 -16.6235 -6.16756 -22.4779 0 -0 63.1925 PRESSURE: 2767400 -11574.2 100.28 -14.4507 100.28 -12017 64.8197 -27.5276 77.2858 -12939.4 GPRESSURE: 2767400 522.206 96.4876 -260.97 31.6292 246.688 167.239 28.1106 105.768 -822.704 PRESSAVG: 2767400 581.785 35.041 53.2773 35.041 528.605 52.553 39.3265 71.2448 -1210.82 GPRESSAVG: 2767400 581.711 24.8246 44.281 34.9904 527.174 62.6591 51.4649 70.8578 -1217.14 ENERGY: 2767400 6377.4743 12305.7184 4976.7847 236.8802 -113478.8967 1247.4312 1.3548 0.0000 35141.0825 -53192.1707 307.8843 -88333.2532 -53012.4106 308.2306 -12176.8836 -17.9369 455748.4735 -33.4764 -36.0842 SMD 2767500 -16.3801 -5.8628 -22.2522 0 0 -15.5599 PRESSURE: 2767500 -11428.7 65.0325 108.874 65.0325 -12072.9 53.5223 101.355 70.2017 -13482.4 GPRESSURE: 2767500 609.732 -31.4608 257.044 16.3238 400.469 33.0904 229.421 81.0943 -1141.72 PRESSAVG: 2767500 654.347 50.1368 57.6532 50.1368 517.1 4.8971 45.7757 20.2933 -1133.51 GPRESSAVG: 2767500 651.319 62.033 63.8504 47.9724 510.729 6.89463 42.8609 24.912 -1131.43 ENERGY: 2767500 6341.0447 12272.5248 4998.8906 241.1078 -113428.0373 1159.6992 0.8916 0.0000 35101.3980 -53312.4806 307.5366 -88413.8786 -53125.7917 309.4139 -12328.0073 -43.8411 455169.9244 12.6458 10.2056 SMD 2767600 -16.4619 -5.93119 -22.224 0 0 -25.6993 PRESSURE: 2767600 -10515.4 184.887 174.279 184.887 -12154.4 41.5802 167.219 56.6848 -12945.6 GPRESSURE: 2767600 1342.85 111.969 227.524 25.9075 373.562 -147.543 128.321 97.103 -1080.16 PRESSAVG: 2767600 630.237 88.2949 116.947 88.2949 578.81 113.312 108.782 128.41 -1134.4 GPRESSAVG: 2767600 627.318 71.318 116.72 88.7891 585.988 95.7257 95.758 118.467 -1132.43 ENERGY: 2767600 6248.6709 12298.9810 4934.5951 242.8376 -113151.4634 1140.1771 0.8610 0.0000 34953.0446 -53332.2960 306.2368 -88285.3406 -53143.6178 307.9656 -11871.7698 212.0833 455635.1155 24.8826 26.9592 SMD 2767700 -16.9728 -6.18914 -22.1005 0 0 -68.9447 PRESSURE: 2767700 -11513.3 -14.5945 153.359 -14.5945 -11560.5 252.305 146.507 252.648 -13667 GPRESSURE: 2767700 456.181 -56.262 287.642 109.198 254.407 145.792 276.179 154.168 -1671.78 PRESSAVG: 2767700 729.572 72.9488 85.9114 72.9488 584.16 34.1758 77.4355 41.5357 -1347.73 GPRESSAVG: 2767700 729.723 76.1977 83.2746 72.2284 571.091 42.2277 89.3882 47.7168 -1343.27 ENERGY: 2767700 6330.2032 12184.4413 5015.1980 233.8355 -113388.6790 1006.9657 0.6958 0.0000 35386.9841 -53230.3555 310.0387 -88617.3396 -53040.5150 308.3452 -12246.9410 -320.3975 455854.7325 -11.3325 -14.1511 SMD 2767800 -17.0891 -5.93716 -22.0714 0 0 -79.4065 PRESSURE: 2767800 -11319.2 -148.852 94.948 -148.852 -11606.5 154.429 92.5191 149.175 -12706.4 GPRESSURE: 2767800 1060.93 51.5886 129.69 -133.064 782.241 93.3147 43.0429 123.746 -571.485 PRESSAVG: 2767800 789.127 82.7711 74.595 82.7711 474.393 184.759 71.5826 183.204 -1191.75 GPRESSAVG: 2767800 800.757 88.8979 68.6568 90.8754 483.509 182.925 79.1058 180.024 -1197.16 ENERGY: 2767800 6389.9516 12261.5215 4995.4984 239.9921 -113655.6086 1399.5425 0.9248 0.0000 35199.6628 -53168.5150 308.3976 -88368.1777 -52988.4584 308.9298 -11877.3558 423.8943 454470.0712 23.9245 29.0368 SMD 2767900 -17.1823 -5.77135 -22.3502 0 -0 17.102 PRESSURE: 2767900 -12281.3 17.1635 60.612 17.1635 -12250.2 162.994 58.7277 158.509 -13598 GPRESSURE: 2767900 187.52 23.843 150.169 -128.036 185.244 -120.285 15.7493 138.914 -1273.92 PRESSAVG: 2767900 749.014 -29.616 161.373 -29.616 491.555 127.361 159.443 120.09 -1203.48 GPRESSAVG: 2767900 746.52 -26.8723 163.457 -36.1446 486.78 137.76 158.782 119.584 -1195.32 ENERGY: 2767900 6460.4520 12237.4296 5029.2759 228.5967 -113340.3551 1056.4728 0.7509 0.0000 35156.9087 -53170.4685 308.0230 -88327.3772 -52991.2487 309.0094 -12709.8393 -300.3841 455709.1876 12.3643 12.6591 SMD 2768000 -17.1282 -5.45616 -22.1689 0 0 -46.2336 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2768000 -11312.1 165.443 248.701 165.443 -11671.5 203.688 254.343 208.15 -14309.7 GPRESSURE: 2768000 803.777 236.306 191.75 107.675 513.869 114.748 187.378 73.1501 -1890.39 PRESSAVG: 2768000 697.424 158.201 125.759 158.201 516.447 183.24 125.739 181.992 -1264.22 GPRESSAVG: 2768000 694.359 150.657 129.691 163.926 512.169 174.57 116.742 182.954 -1276.35 TIMING: 2768000 CPU: 34603.6, 0.0229153/step Wall: 34603.6, 0.0229153/step, 28.5869 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2768000 6483.0262 12299.2034 4983.4548 245.5165 -113443.1917 1108.8526 0.3869 0.0000 35150.3590 -53172.3922 307.9656 -88322.7512 -52991.1831 308.9456 -12431.0977 -190.9161 454622.1029 -16.7832 -23.2745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2768000 WRITING COORDINATES TO DCD FILE AT STEP 2768000 WRITING COORDINATES TO RESTART FILE AT STEP 2768000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2768000 FINISHED WRITING RESTART VELOCITIES SMD 2768100 -16.7684 -5.66286 -22.2711 0 0 -11.0809 PRESSURE: 2768100 -11340.7 -193.489 282.08 -193.489 -11394.4 162.61 285.79 170.771 -13730.9 GPRESSURE: 2768100 758.476 -14.9287 53.1301 130.897 638.73 213.473 96.2256 108.444 -1339.19 PRESSAVG: 2768100 664.918 128.161 124.056 128.161 585.603 90.6862 128.728 95.0458 -1275.43 GPRESSAVG: 2768100 665.215 132.217 114.395 124.918 595.252 96.4591 133.142 95.7147 -1272.24 ENERGY: 2768100 6339.8790 12151.7347 4997.0208 243.8275 -113360.3608 1083.1199 0.6347 0.0000 35358.2036 -53185.9406 309.7866 -88544.1442 -52999.7380 309.7685 -12155.3111 19.3381 454429.6361 -8.3036 -3.9243 SMD 2768200 -16.3668 -5.38015 -22.332 0 -0 9.72369 PRESSURE: 2768200 -12302.3 -113.943 295.151 -113.943 -11273.8 399.643 293.061 402.574 -13589 GPRESSURE: 2768200 173.469 -220.792 39.1579 -83.9889 470.644 130.307 134.761 130.522 -1650.84 PRESSAVG: 2768200 696.188 53.2808 139.304 53.2808 590.317 52.7474 138.061 56.0498 -1230.4 GPRESSAVG: 2768200 694.253 55.9143 144.171 53.1569 590.679 42.7799 131.558 62.3594 -1221.66 ENERGY: 2768200 6462.2498 12205.2186 5027.7787 239.7448 -113395.0412 1140.1433 0.6449 0.0000 35229.7943 -53089.4667 308.6615 -88319.2610 -52912.5306 310.2667 -12388.3739 -335.5756 454975.7406 18.7028 21.0922 SMD 2768300 -16.4724 -5.28237 -22.512 0 -0 71.8999 PRESSURE: 2768300 -10933.5 -31.723 459.131 -31.723 -10775.8 225.388 454.789 224.398 -12206.5 GPRESSURE: 2768300 1106.63 59.1964 138.506 80.4324 1337.41 26.9522 251.626 111.285 -407.155 PRESSAVG: 2768300 600.018 44.3693 167.06 44.3693 630.977 116.429 165.794 116.624 -1184.2 GPRESSAVG: 2768300 599.682 39.1472 163.571 47.9125 637.178 116.587 172.549 110.189 -1196.39 ENERGY: 2768300 6317.8047 12246.5761 5005.8562 234.4174 -113595.4271 1420.1093 0.1328 0.0000 35291.6739 -53078.8567 309.2037 -88370.5306 -52895.1349 310.0203 -11305.2899 678.9624 453931.7860 15.5973 13.4896 SMD 2768400 -16.6056 -5.44242 -22.5212 0 -0 74.7621 PRESSURE: 2768400 -11660.6 -26.3598 383.198 -26.3598 -12017.5 363.832 385.535 365.313 -13880.9 GPRESSURE: 2768400 292.954 24.1559 135.515 193.962 288.848 152.118 -48.6679 142.114 -1780.96 PRESSAVG: 2768400 672.217 72.5665 228.956 72.5665 539.837 160.579 229.096 162.093 -1256.31 GPRESSAVG: 2768400 671.388 78.3091 231.447 72.7898 542.794 168.011 226.536 155.19 -1252.65 ENERGY: 2768400 6338.5243 12309.8064 4992.0932 238.6090 -113209.5254 1001.0278 0.4953 0.0000 35242.1118 -53086.8575 308.7695 -88328.9693 -52902.2521 309.4920 -12519.6425 -399.7195 455253.0370 -14.7504 -12.8231 SMD 2768500 -16.4047 -5.19487 -22.3152 0 -0 2.8563 PRESSURE: 2768500 -11149.4 18.3237 203.328 18.3237 -11727.9 303.13 207.992 292.916 -13937.1 GPRESSURE: 2768500 912.861 -25.2065 90.5287 210.731 748.134 220.195 121.274 317.916 -1398.32 PRESSAVG: 2768500 800.402 6.53574 166.26 6.53574 519.932 92.0414 169.428 87.1385 -1380.84 GPRESSAVG: 2768500 800.506 5.67707 174.081 8.32332 522.145 85.0529 157.221 98.7109 -1366.81 ENERGY: 2768500 6326.2032 12257.1417 5027.8541 263.4820 -113328.1289 1310.8210 0.3524 0.0000 35068.8862 -53073.3882 307.2518 -88142.2744 -52882.9164 308.9171 -12271.4998 87.5585 454637.3243 -20.1689 -14.7209 SMD 2768600 -16.7662 -4.89263 -22.3361 0 -0 9.74538 PRESSURE: 2768600 -12255.7 -233.449 436.729 -233.449 -12448.4 212.958 440.865 199.404 -14117.1 GPRESSURE: 2768600 169.696 -86.4651 279.574 -263.49 166.103 35.5043 162.221 109.606 -1665.6 PRESSAVG: 2768600 693.823 47.6732 135.868 47.6732 594.477 221.663 142.007 209.232 -1302.82 GPRESSAVG: 2768600 697.303 45.5178 130.865 37.5949 592.839 220.875 148.869 206.378 -1314.39 ENERGY: 2768600 6450.0247 12303.9535 5118.5870 251.6446 -113307.2571 993.7772 0.7667 0.0000 35029.3673 -53159.1361 306.9055 -88188.5033 -52971.9535 308.5925 -12940.3898 -443.2657 455582.4011 -4.8409 -8.0816 SMD 2768700 -17.0823 -4.7522 -22.3659 0 -0 19.766 PRESSURE: 2768700 -10891.3 20.4151 -11.751 20.4151 -12191.6 149.957 -8.66307 136.075 -13448.3 GPRESSURE: 2768700 1144.23 121.29 -269.642 20.4898 463.51 245.647 -146.333 -52.3897 -894.001 PRESSAVG: 2768700 698.867 -121.585 117.755 -121.585 503.075 25.124 119.974 10.0748 -1195.36 GPRESSAVG: 2768700 702.626 -121.687 118.026 -107.321 491.073 24.773 127.453 11.7132 -1194.08 ENERGY: 2768700 6370.2844 12310.9617 5005.6242 241.5647 -113590.6723 1414.7729 0.4974 0.0000 35078.1678 -53168.7992 307.3331 -88246.9670 -52989.8695 308.6109 -12177.0388 237.9123 454441.4297 2.1953 -0.1256 SMD 2768800 -17.1774 -4.86371 -22.3816 0 -0 24.8873 PRESSURE: 2768800 -11432.8 0.821307 178.952 0.821307 -11791.6 127.959 181.662 110.471 -13161.9 GPRESSURE: 2768800 786.744 -196.21 236.124 148.387 775.329 61.6842 137.881 -17.4334 -1099.68 PRESSAVG: 2768800 737.607 100.734 70.5897 100.734 426.948 114.556 74.5837 101.703 -1193.86 GPRESSAVG: 2768800 733.951 105.922 73.6754 84.2019 423.477 107.296 68.006 95.3192 -1194.75 ENERGY: 2768800 6412.4876 12230.6465 4990.6289 238.2692 -113428.7767 1284.9451 1.1084 0.0000 35104.3354 -53166.3556 307.5624 -88270.6910 -52984.2797 308.6768 -12128.7390 154.1307 455192.6723 -9.7679 -12.4398 SMD 2768900 -16.6426 -5.18792 -22.31 0 0 -0.33475 PRESSURE: 2768900 -11987.4 -56.3114 144.745 -56.3114 -12205.1 186.693 146.777 163.057 -13694.3 GPRESSURE: 2768900 177.596 51.3599 88.514 -193.631 139.646 0.391243 7.75986 -35.678 -1506.71 PRESSAVG: 2768900 755.644 -58.6263 45.694 -58.6263 460.452 66.4413 48.4621 47.6713 -1078.93 GPRESSAVG: 2768900 748.631 -58.5866 53.1057 -48.0147 465.403 67.1263 54.3718 45.6222 -1080.82 ENERGY: 2768900 6412.1406 12355.7432 4954.8505 232.3871 -113574.2404 1331.7804 1.4335 0.0000 34988.0197 -53297.8854 306.5433 -88285.9051 -53118.3266 308.1291 -12628.9292 -396.4894 454815.8803 45.7209 44.4054 SMD 2769000 -16.6773 -5.59418 -22.315 0 -0 1.0261 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2769000 -10986 -549.905 156.072 -549.905 -11641.3 117.589 157.016 99.6049 -13505.9 GPRESSURE: 2769000 1241.4 -364.085 54.5735 -352.648 547.793 -171.264 113.08 -93.0765 -1095.06 PRESSAVG: 2769000 779.402 -43.5702 106.337 -43.5702 456.614 -0.351058 110.005 -21.9435 -1199.69 GPRESSAVG: 2769000 778.64 -39.6341 96.27 -50.9239 450.162 7.0162 118.341 -11.8358 -1197 TIMING: 2769000 CPU: 34626.6, 0.0229509/step Wall: 34626.6, 0.0229509/step, 28.6248 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2769000 6362.5674 12344.3551 4972.3972 244.5268 -113680.1032 1409.9878 0.8374 0.0000 35056.7580 -53288.6734 307.1455 -88345.4314 -53107.6773 308.3491 -12044.4195 231.3763 455012.5244 12.1074 10.6012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2769000 WRITING COORDINATES TO DCD FILE AT STEP 2769000 WRITING COORDINATES TO RESTART FILE AT STEP 2769000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2769000 FINISHED WRITING RESTART VELOCITIES SMD 2769100 -17.0087 -6.20666 -21.9109 0 0 -139.674 PRESSURE: 2769100 -11802.6 -224.145 -19.1194 -224.145 -12148.5 184.114 -17.1344 171.357 -13742.8 GPRESSURE: 2769100 337.42 -264.831 133.742 -185.888 -119.549 261.506 83.0191 -62.2286 -1577.84 PRESSAVG: 2769100 789.636 -107.142 79.2914 -107.142 454.048 -19.0265 80.7377 -32.863 -1294.79 GPRESSAVG: 2769100 782.258 -110.888 81.0688 -98.6901 463.216 -20.0603 78.5841 -27.7989 -1293.1 ENERGY: 2769100 6439.9496 12253.9815 4997.8088 239.3381 -113579.5787 1105.5947 0.5659 0.0000 35175.8879 -53366.4522 308.1893 -88542.3401 -53182.2411 308.6239 -12564.6160 -453.3235 454698.3095 -17.0362 -15.8741 SMD 2769200 -16.872 -6.31878 -21.9137 0 0 -139.071 PRESSURE: 2769200 -11763 231.123 157.379 231.123 -11760.3 -238.764 165.58 -253.386 -13297.6 GPRESSURE: 2769200 580.48 197.294 290.526 211.262 550.097 -57.5787 189.416 -206.758 -1106.48 PRESSAVG: 2769200 695.331 -74.5858 166.481 -74.5858 459.749 23.9213 171.068 7.7926 -1118.89 GPRESSAVG: 2769200 704.519 -72.5288 171.613 -73.6029 453.707 22.7877 157.858 2.55163 -1113.45 ENERGY: 2769200 6345.9534 12201.4830 4945.8107 236.0791 -113602.2242 1178.8006 0.8134 0.0000 35330.3649 -53362.9190 309.5427 -88693.2839 -53171.4701 308.8103 -12273.6622 8.0312 454354.2311 12.0637 14.9244 SMD 2769300 -16.7211 -5.89159 -22.146 0 0 -58.709 PRESSURE: 2769300 -11474.6 -255.728 31.8053 -255.728 -12283.7 -141.254 41.3282 -155.291 -13629.5 GPRESSURE: 2769300 741.007 -253.095 300.559 -284.753 128.408 -130.481 265.395 10.905 -1386.59 PRESSAVG: 2769300 755.509 -117.807 75.0692 -117.807 405.236 59.0987 85.3991 43.9136 -1070.15 GPRESSAVG: 2769300 756.217 -119.663 74.2158 -118.935 398.798 63.5538 96.4039 46.1423 -1077.86 ENERGY: 2769300 6446.9884 12284.7372 4970.1125 249.7399 -113343.3584 1075.4847 1.1308 0.0000 34920.2307 -53394.9342 305.9493 -88315.1649 -53210.1916 307.9361 -12462.6293 -172.3919 454870.3004 30.1971 25.7182 SMD 2769400 -16.8845 -5.66935 -21.9231 0 0 -136.483 PRESSURE: 2769400 -11243.2 -371.783 246.96 -371.783 -11679.1 251.435 258.996 241.556 -12770.7 GPRESSURE: 2769400 758.666 -435.942 282.357 -407.114 696.094 154.971 146.454 176.434 -922.992 PRESSAVG: 2769400 714.627 -29.1001 122.906 -29.1001 395.458 54.3831 133.213 45.6442 -1177.57 GPRESSAVG: 2769400 700.758 -26.583 122.613 -26.4245 401.768 54.0037 126.536 30.9605 -1166.74 ENERGY: 2769400 6391.2756 12243.1755 5008.7574 234.2459 -113831.5162 1365.2630 1.0726 0.0000 35181.8337 -53405.8925 308.2413 -88587.7262 -53210.8797 307.6354 -11897.6950 177.2560 454239.2570 -22.4934 -21.4039 SMD 2769500 -17.0466 -5.86036 -21.9209 0 0 -137.607 PRESSURE: 2769500 -11258.4 -98.3267 342.366 -98.3267 -11506.6 321.17 352.775 318.195 -12639.8 GPRESSURE: 2769500 626.705 -5.06506 82.6088 -66.6127 780.147 200.652 237.546 238.022 -834.903 PRESSAVG: 2769500 670.415 -88.9983 105.875 -88.9983 468.503 -21.992 116.942 -26.1636 -1112.7 GPRESSAVG: 2769500 681.132 -94.5103 98.1344 -92.9441 465.775 -13.4112 125.217 -18.7926 -1117.81 ENERGY: 2769500 6364.2493 12282.7456 4972.1858 246.6916 -113750.9351 1386.9406 1.3116 0.0000 35150.5039 -53346.3066 307.9669 -88496.8105 -53156.5945 308.3825 -11801.6038 190.6496 454068.2324 8.7405 9.6994 SMD 2769600 -16.8951 -5.98761 -21.9122 0 0 -140.977 PRESSURE: 2769600 -11765.7 113.429 186.475 113.429 -11840.2 191.818 189.113 204.42 -13811.3 GPRESSURE: 2769600 413.347 105.753 416.667 49.3598 511.425 114.164 228.878 126.647 -1656.48 PRESSAVG: 2769600 583.489 -41.4363 106.779 -41.4363 498.843 116.817 114.252 120.383 -1184.17 GPRESSAVG: 2769600 591.735 -44.2881 102.842 -47.9344 499.605 100.08 112.083 129.601 -1185.37 ENERGY: 2769600 6286.2457 12345.0527 4974.9363 250.5725 -113733.1780 1249.2314 1.3106 0.0000 35406.2206 -53219.6082 310.2073 -88625.8288 -53021.3729 309.2815 -12472.4063 -243.9027 454678.4860 -33.9444 -31.3446 SMD 2769700 -17.0348 -5.76414 -22.2831 0 0 -12.4577 PRESSURE: 2769700 -11297 188.062 149.532 188.062 -11526.6 -53.6953 151.274 -38.5673 -12692.5 GPRESSURE: 2769700 1046.61 49.6092 188.432 4.08595 836.205 -132.367 198.433 121.641 -829.93 PRESSAVG: 2769700 709.695 12.7854 108.388 12.7854 544.912 111.58 109.557 125.471 -1231.41 GPRESSAVG: 2769700 706.703 7.91698 103.246 22.2869 551.769 120.167 115.495 115.541 -1229.75 ENERGY: 2769700 6322.6682 12285.8710 4964.6044 248.1605 -113753.6203 1503.8931 0.7927 0.0000 35113.3938 -53314.2365 307.6417 -88427.6303 -53127.3449 309.0372 -11838.7077 350.9614 453925.3759 7.7326 9.5758 SMD 2769800 -17.0492 -6.13208 -22.0356 0 0 -98.787 PRESSURE: 2769800 -11935.8 314.22 192.867 314.22 -12578.6 -13.4039 205.729 -0.666165 -13447.4 GPRESSURE: 2769800 455.004 -18.2962 233.926 -47.8699 -93.8036 67.2965 300.646 147.363 -1193.64 PRESSAVG: 2769800 645.247 60.1992 61.5553 60.1992 428.278 46.1544 71.2974 62.5812 -1055.89 GPRESSAVG: 2769800 653.7 66.2291 71.1622 58.8194 421.622 49.5469 58.7483 73.1434 -1061.74 ENERGY: 2769800 6342.0264 12257.0171 4961.9191 261.1293 -113446.0391 1015.5122 1.6597 0.0000 35198.3343 -53408.4411 308.3859 -88606.7754 -53218.0763 308.7332 -12653.9322 -277.4788 455099.2653 5.8775 4.5282 SMD 2769900 -17.4354 -6.60417 -22.1764 0 0 -50.2425 PRESSURE: 2769900 -11752.8 359.726 -293.448 359.726 -11974.6 -365.08 -285.081 -361.731 -13132.7 GPRESSURE: 2769900 831.055 92.4603 -223.022 41.3786 387.551 -152.868 -330.462 -22.2115 -915.632 PRESSAVG: 2769900 678.809 61.3628 117.727 61.3628 411.637 132.932 127.78 140.424 -1114.29 GPRESSAVG: 2769900 682.067 57.9691 111.158 58.9633 412.734 132.29 129.453 137.507 -1111.99 ENERGY: 2769900 6414.1768 12299.2544 4923.2436 242.4838 -113934.9610 1418.9040 1.5436 0.0000 35306.3557 -53328.9991 309.3323 -88635.3548 -53147.3071 309.0196 -12286.6854 100.9914 454106.9915 -7.9481 -5.7298 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2770000 -17.208 -6.84263 -22.0617 0 0 -90.4311 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2770000 -11804.1 168.337 -105.546 168.337 -12151.1 -291.965 -95.3764 -289.468 -13480.7 GPRESSURE: 2770000 605.708 95.0299 74.5513 162.756 488.272 -144.154 126.592 -103.428 -1423.57 PRESSAVG: 2770000 628.713 -8.46597 -22.803 -8.46597 452.9 45.8401 -12.1948 48.795 -1100.1 GPRESSAVG: 2770000 626.168 -9.55779 -13.8199 -16.5543 456.703 44.917 -8.23559 51.4422 -1100.78 TIMING: 2770000 CPU: 34649.5, 0.0229142/step Wall: 34649.5, 0.0229142/step, 28.5727 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770000 6383.5640 12239.2678 4966.9648 253.0555 -113638.2578 1173.0473 1.3516 0.0000 35241.4374 -53379.5693 308.7636 -88621.0067 -53193.8813 308.8836 -12478.6315 -109.8647 454818.2501 -6.1609 -5.9680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2770000 WRITING COORDINATES TO DCD FILE AT STEP 2770000 WRITING COORDINATES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART VELOCITIES SMD 2770100 -16.3958 -6.40479 -22.3104 0 0 -4.37381 PRESSURE: 2770100 -12214.6 541.878 306.101 541.878 -12321.4 -99.0189 318.011 -96.0437 -13676.3 GPRESSURE: 2770100 96.6946 233.602 223.657 191.629 151.771 -51.1756 250.194 -70.8331 -1552.35 PRESSAVG: 2770100 774.616 91.5017 24.3091 91.5017 447.634 25.4029 35.3611 27.8476 -1266.49 GPRESSAVG: 2770100 761.934 101.769 30.3014 100.856 447.337 24.6511 32.1117 14.0429 -1266.39 ENERGY: 2770100 6504.6351 12255.2299 5006.1751 259.6788 -113648.7876 1158.7906 2.0810 0.0000 35096.3618 -53365.8352 307.4925 -88462.1971 -53180.2005 309.1644 -12737.4486 -434.6289 455346.1279 -14.7462 -19.0389 SMD 2770200 -16.2669 -6.48657 -22.107 0 0 -75.3968 PRESSURE: 2770200 -11739.7 396.575 283.324 396.575 -11461.5 -75.636 291.491 -72.0471 -13168.1 GPRESSURE: 2770200 685.374 97.3263 18.7163 159.874 875.813 -88.3921 54.2792 130.16 -1090.06 PRESSAVG: 2770200 704.31 151.412 72.3369 151.412 471.289 31.7274 80.5158 33.7845 -1058.8 GPRESSAVG: 2770200 701.335 147.764 60.06 151.379 475.889 30.2197 66.8673 39.233 -1055.76 ENERGY: 2770200 6405.4420 12292.5396 4999.6858 245.8788 -113819.9252 1395.8523 1.2991 0.0000 35100.6793 -53378.5481 307.5303 -88479.2274 -53198.8757 308.6043 -12123.1205 157.0432 455599.2823 38.9336 40.4869 SMD 2770300 -16.6574 -6.63243 -22.1859 0 0 -48.318 PRESSURE: 2770300 -12350.4 -79.6558 413.94 -79.6558 -11891.8 389.246 420.687 390.851 -13801.8 GPRESSURE: 2770300 165.519 8.20368 155.744 75.4487 250.906 307.202 15.2803 318.061 -1636.9 PRESSAVG: 2770300 547.862 79.4557 38.713 79.4557 594.482 25.5846 45.9924 29.3889 -1125.59 GPRESSAVG: 2770300 556.518 85.1322 31.1938 81.7049 580.517 25.8187 64.2637 30.6614 -1123.76 ENERGY: 2770300 6464.8372 12247.9118 4996.5565 238.1769 -113532.0015 1129.6957 0.8583 0.0000 35063.3008 -53390.6642 307.2028 -88453.9650 -53204.9466 308.3219 -12681.3186 -406.8256 456329.9444 5.5849 4.4267 SMD 2770400 -16.9621 -6.45882 -22.0904 0 0 -81.8335 PRESSURE: 2770400 -11624.7 26.1028 728.974 26.1028 -11980.2 189.61 734.526 191.627 -13443 GPRESSURE: 2770400 966.722 134.13 456.402 129.386 760.851 112.525 410.259 -118.692 -771.872 PRESSAVG: 2770400 662.826 22.6995 74.6964 22.6995 468.461 45.6839 78.6125 50.4927 -1189.76 GPRESSAVG: 2770400 666.964 19.7601 80.1619 18.7333 491.426 48.5079 74.611 50.1185 -1197.76 ENERGY: 2770400 6499.5469 12326.3748 4989.1698 251.1274 -113742.7141 1322.2578 0.6104 0.0000 35006.7679 -53346.8591 306.7075 -88353.6270 -53166.4170 307.9168 -12349.2923 318.5671 455886.7141 -19.4910 -13.1235 SMD 2770500 -17.1906 -6.13204 -21.7833 0 0 -188.876 PRESSURE: 2770500 -11831 -396.147 70.3902 -396.147 -11689.6 -189.264 71.0621 -184.043 -13407.4 GPRESSURE: 2770500 622.152 -193.405 132.771 -290.325 640.787 -294.802 114.289 -187.07 -1024.54 PRESSAVG: 2770500 541.027 -72.0165 81.9426 -72.0165 478.138 -47.8381 88.4514 -46.6991 -1048.2 GPRESSAVG: 2770500 529.136 -76.9219 87.2554 -70.0255 465.862 -43.0702 96.6361 -55.4732 -1043.86 ENERGY: 2770500 6308.5999 12248.7884 4988.9500 253.7331 -113565.2246 1241.9718 0.8520 0.0000 35174.2063 -53348.1232 308.1745 -88522.3295 -53160.6038 307.8739 -12309.3192 79.4675 455834.9858 -9.6787 -16.2889 SMD 2770600 -16.9899 -6.03268 -21.5424 0 0 -272.921 PRESSURE: 2770600 -11791.3 -442.149 72.7059 -442.149 -11836.5 262.954 76.1873 270.775 -13565.5 GPRESSURE: 2770600 637.192 -315.367 -79.4025 -25.3919 568.953 186.724 84.6023 117.715 -1379.24 PRESSAVG: 2770600 611.208 -125.293 55.35 -125.293 460.293 14.7406 55.4445 21.627 -1128.7 GPRESSAVG: 2770600 610.883 -128.691 53.4693 -124.316 455.779 15.996 46.5593 37.6709 -1133.87 ENERGY: 2770600 6424.2650 12283.1412 4990.5767 253.3733 -113544.0141 1208.8684 0.6927 0.0000 35043.3259 -53339.7711 307.0278 -88383.0969 -53161.3837 308.3524 -12397.7590 -57.6995 456051.6267 -19.0664 -22.4042 SMD 2770700 -17.0734 -5.91152 -21.8879 0 0 -153.227 PRESSURE: 2770700 -11850.3 -453.749 52.6709 -453.749 -11975.8 54.0928 49.986 54.682 -14210.5 GPRESSURE: 2770700 191.942 -205.659 -56.4887 -131.158 562.629 163.952 -72.5499 -91.5473 -1559.82 PRESSAVG: 2770700 617.126 -29.3382 -78.6518 -29.3382 550.68 20.5607 -77.0981 23.333 -1098.98 GPRESSAVG: 2770700 621.15 -24.0142 -78.0696 -31.2564 553.515 18.2107 -77.4206 12.1003 -1096.66 ENERGY: 2770700 6446.6524 12197.5272 5049.4880 256.8175 -113526.3596 1057.3098 0.6269 0.0000 35211.2180 -53306.7196 308.4988 -88517.9377 -53126.3064 308.8022 -12678.8394 -268.4163 455695.3630 22.9417 26.0035 SMD 2770800 -16.9331 -5.74214 -22.1618 0 0 -58.4233 PRESSURE: 2770800 -11715.4 35.2049 -48.4744 35.2049 -12173.9 171.305 -58.2598 171.552 -13192.6 GPRESSURE: 2770800 223.976 2.57506 -10.0828 194.4 248.736 258.639 -101.2 272.652 -1176.24 PRESSAVG: 2770800 641.779 -65.695 -4.89978 -65.695 632.856 9.79951 -14.997 9.55943 -1263.22 GPRESSAVG: 2770800 636.056 -66.0657 -3.62886 -74.8474 629.463 5.94313 -12.8586 4.3038 -1259.97 ENERGY: 2770800 6366.7169 12270.3483 5018.8328 235.2321 -113572.0057 1191.6336 0.9577 0.0000 35146.7737 -53341.5106 307.9342 -88488.2843 -53151.9739 308.0943 -12360.6057 -234.5082 455343.0208 3.8064 1.8501 SMD 2770900 -17.3087 -6.1 -22.1138 0 0 -75.4448 PRESSURE: 2770900 -10876.6 -13.5054 25.0681 -13.5054 -12037.5 -580.465 11.7246 -574.243 -12691.3 GPRESSURE: 2770900 1087.97 79.2321 -49.749 32.7969 330.928 -422.937 44.5903 -526.259 -476.35 PRESSAVG: 2770900 592.957 -70.1681 21.9655 -70.1681 409.676 -90.184 9.20921 -85.3613 -1029.36 GPRESSAVG: 2770900 597.802 -78.2239 28.796 -63.9685 421.228 -99.5226 3.44935 -78.4866 -1038.17 ENERGY: 2770900 6435.7401 12373.7027 5000.4418 245.0141 -113730.5610 1200.4995 1.2036 0.0000 35203.9655 -53269.9935 308.4353 -88473.9591 -53087.3970 308.8574 -11868.4709 314.1831 454800.3102 -8.9103 -6.3808 SMD 2771000 -17.1772 -6.4239 -21.9375 0 0 -137.058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2771000 -11926.1 -350.188 98.9438 -350.188 -11672.3 47.977 96.9747 53.6979 -13393.5 GPRESSURE: 2771000 653.335 -147.079 -72.5882 -131.183 768.994 197.094 122.011 150.797 -1037.95 PRESSAVG: 2771000 506.537 -104.061 39.9594 -104.061 478.573 -66.5866 33.2946 -59.2811 -1111.22 GPRESSAVG: 2771000 509.673 -98.6736 39.5092 -93.562 479.256 -61.0725 40.6649 -57.5453 -1103.03 TIMING: 2771000 CPU: 34672.6, 0.0231114/step Wall: 34672.6, 0.0231114/step, 28.8122 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2771000 6423.3406 12250.1672 5037.2531 253.9096 -113456.9081 1247.9649 0.2882 0.0000 34978.0453 -53265.9391 306.4559 -88243.9844 -53080.8543 308.5144 -12330.6445 128.1253 455333.8775 -42.0371 -38.0330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2771000 WRITING COORDINATES TO DCD FILE AT STEP 2771000 WRITING COORDINATES TO RESTART FILE AT STEP 2771000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2771000 FINISHED WRITING RESTART VELOCITIES SMD 2771100 -16.7527 -6.4435 -22.3057 0 0 -9.48909 PRESSURE: 2771100 -11915.5 66.9747 40.1956 66.9747 -12119 -273.663 32.3528 -277.647 -13437.6 GPRESSURE: 2771100 450.746 122.344 72.8794 173.063 366.95 -61.057 228.725 -42.7347 -1223.36 PRESSAVG: 2771100 528.849 30.5429 103.488 30.5429 523.311 -4.34536 100.226 -4.7635 -1056.72 GPRESSAVG: 2771100 526.279 32.179 91.8399 21.9379 515.242 -9.33504 104.72 -5.40117 -1057.91 ENERGY: 2771100 6421.0179 12279.6208 5043.7757 243.9793 -113524.1078 1200.6659 0.3904 0.0000 35184.8346 -53149.8233 308.2676 -88334.6578 -52971.9669 308.1622 -12490.6814 -135.2204 456515.5954 -1.5197 -5.4641 SMD 2771200 -16.7229 -6.70065 -22.4948 0 -0 55.8709 PRESSURE: 2771200 -11576.6 -83.471 309.179 -83.471 -11776.6 -54.3319 292.201 -56.8929 -13537.5 GPRESSURE: 2771200 771.743 96.0389 92.2488 5.67514 657.069 0.487093 85.4323 -78.1192 -1193.03 PRESSAVG: 2771200 637.729 69.6009 32.4194 69.6009 522.921 -45.3967 19.0471 -49.0215 -1207.1 GPRESSAVG: 2771200 629.391 73.0409 42.8118 64.3245 517.53 -42.7919 18.489 -51.4823 -1208.14 ENERGY: 2771200 6380.8251 12313.3243 5111.9888 239.3656 -113790.6460 1438.4640 1.1203 0.0000 35217.4204 -53088.1374 308.5531 -88305.5578 -52903.0287 309.4915 -12296.9249 78.5939 455546.4039 -15.4843 -20.4053 LDB: ============= START OF LOAD BALANCING ============== 34684.8 LDB: ============== END OF LOAD BALANCING =============== 34684.8 SMD 2771300 -16.7482 -6.34989 -22.1884 0 0 -50.918 PRESSURE: 2771300 -11342.5 -164.05 -123.228 -164.05 -12110.5 293.182 -133.659 290.683 -13372.8 GPRESSURE: 2771300 646.982 -38.0295 -395.864 -91.8836 2.08341 119.33 -34.0483 190.815 -1297.06 PRESSAVG: 2771300 652.257 -20.7398 48.8305 -20.7398 517.674 42.8404 37.8192 40.099 -1162.59 GPRESSAVG: 2771300 656.651 -31.8418 51.4998 -13.1945 517.735 38.0086 32.6755 55.0789 -1164.05 ENERGY: 2771300 6488.7693 12202.0940 4995.4701 248.6974 -113696.4707 1355.5169 0.9249 0.0000 35275.3866 -53129.6113 309.0610 -88404.9980 -52947.6370 309.1665 -12275.2676 -215.9990 456176.5008 2.4483 3.4448 LDB: ============= START OF LOAD BALANCING ============== 34687.1 LDB: TIME 34687.1 LOAD: AVG 1.50276 MAX 1.53644 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22216 LDB: TIME 34687.1 LOAD: AVG 1.50276 MAX 1.53644 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22216 LDB: ============== END OF LOAD BALANCING =============== 34687.1 SMD 2771400 -16.5068 -6.35701 -22.4353 0 -0 34.5019 PRESSURE: 2771400 -11370.2 267.178 -34.6183 267.178 -11618.3 392.639 -47.5199 390.485 -13178.2 GPRESSURE: 2771400 702.97 100.955 34.455 239.799 605.723 151.525 13.7862 248.365 -1174.51 PRESSAVG: 2771400 630.784 5.53605 28.9839 5.53605 491.691 13.0683 12.7086 8.15672 -1079.92 GPRESSAVG: 2771400 638.257 2.02752 25.3711 -1.57278 490.146 22.2179 8.5 -9.63737 -1088.87 ENERGY: 2771400 6496.2267 12212.4627 5050.7379 235.7908 -113422.2855 1224.3334 2.0461 0.0000 35122.3243 -53078.3636 307.7200 -88200.6878 -52895.4818 308.6617 -12055.5968 44.7277 456655.3661 14.1850 13.1762 SMD 2771500 -16.1437 -6.57326 -22.4593 0 -0 42.4691 PRESSURE: 2771500 -11673.3 89.4219 1.37572 89.4219 -12034.4 424.458 -12.9497 423.296 -13725.8 GPRESSURE: 2771500 605.788 47.8966 -1.53082 156.051 375.377 68.5083 61.2251 147.734 -1486.78 PRESSAVG: 2771500 700.328 11.0924 57.1144 11.0924 486.376 67.149 44.7742 63.4236 -1136.53 GPRESSAVG: 2771500 697.903 23.9127 51.6157 11.7281 484.251 65.8767 55.5566 72.5319 -1118.9 ENERGY: 2771500 6394.2860 12153.1879 5115.2659 255.8502 -113414.3244 1233.7927 2.1239 0.0000 35166.5511 -53093.2667 308.1074 -88259.8179 -52908.2583 308.2101 -12477.8550 -168.5388 455855.8910 16.7232 21.0859 SMD 2771600 -16.0651 -6.59149 -22.5168 0 -0 62.1102 PRESSURE: 2771600 -11711.8 122.097 -112.579 122.097 -11656.1 -111.435 -121.997 -116.803 -13368.7 GPRESSURE: 2771600 531.606 -52.4646 105.284 -9.82311 548.524 -230.444 89.4343 -86.0813 -1221.16 PRESSAVG: 2771600 677.575 -43.3148 123.696 -43.3148 501.236 32.8191 111.487 32.2053 -1219.15 GPRESSAVG: 2771600 678.95 -55.5653 133.019 -35.2652 513.041 29.7431 101.28 32.655 -1226.61 ENERGY: 2771600 6434.5668 12284.3177 5101.8184 253.7548 -113987.3304 1501.0647 1.9426 0.0000 35381.0954 -53028.7699 309.9872 -88409.8653 -52843.4024 309.1152 -12245.5336 -47.0102 455292.8490 -13.4464 -11.5395 SMD 2771700 -16.23 -6.57917 -22.2608 0 0 -27.1791 PRESSURE: 2771700 -11455.8 39.2976 145.935 39.2976 -11961.8 147.148 140.17 135.346 -13016 GPRESSURE: 2771700 825.205 -97.1713 148.063 49.5992 474.157 281.775 148.834 105.632 -888.355 PRESSAVG: 2771700 681.116 16.2271 78.3392 16.2271 483.61 60.4177 72.0782 51.0608 -1175.31 GPRESSAVG: 2771700 677.474 27.61 68.043 2.55046 478.871 62.0346 72.7279 49.09 -1181.25 ENERGY: 2771700 6452.4637 12306.5941 5021.6763 258.2928 -113782.6276 1360.6928 0.5891 0.0000 35247.4380 -53134.8808 308.8161 -88382.3188 -52945.5782 308.8320 -12144.5482 137.0026 456415.6069 -3.5288 -8.3015 SMD 2771800 -16.6492 -7.02934 -22.3234 0 0 -5.78392 PRESSURE: 2771800 -11691.3 190.245 -193.521 190.245 -12211.4 -80.922 -204.251 -92.9076 -13861.6 GPRESSURE: 2771800 600.452 257.893 114.626 203.816 -24.8026 -48.0467 -19.2687 -39.8843 -1621.33 PRESSAVG: 2771800 562.932 -71.1217 -2.77101 -71.1217 594.341 138.593 -10.1407 124.731 -1160.42 GPRESSAVG: 2771800 569.464 -70.5673 -1.96816 -72.3418 584.32 141.305 -12.0206 115.1 -1159.21 ENERGY: 2771800 6416.6192 12364.0429 5061.2465 230.7655 -113663.0295 1332.1245 1.0030 0.0000 35002.2151 -53255.0128 306.6676 -88257.2279 -53069.1729 308.8988 -12588.0830 -348.5584 456454.4346 -1.0488 -1.8080 SMD 2771900 -16.6197 -6.36985 -22.1767 0 0 -57.0666 PRESSURE: 2771900 -10774 -343.079 -259.188 -343.079 -11244 22.5245 -266.254 10.885 -12290.6 GPRESSURE: 2771900 997.9 -221.02 -52.9308 -263.83 757.686 34.9247 -208.818 -152.693 -471.877 PRESSAVG: 2771900 725.322 5.67773 -81.6847 5.67773 461.9 -63.422 -89.5775 -75.3579 -1144.26 GPRESSAVG: 2771900 721.598 0.458183 -81.0994 17.6135 469.985 -69.8308 -88.1306 -63.1393 -1140.04 ENERGY: 2771900 6391.0495 12150.2333 4963.8783 254.4481 -113518.3236 1274.0209 0.6598 0.0000 35179.9469 -53304.0867 308.2248 -88484.0336 -53115.8449 308.5993 -11436.2133 427.9031 455961.1626 14.3221 17.1824 SMD 2772000 -16.6973 -6.58414 -22.3797 0 -0 13.0981 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2772000 -11612 242.992 -403.299 242.992 -11418.8 -289.872 -413.504 -304.27 -12850.7 GPRESSURE: 2772000 492.239 246.971 -371.84 335.293 518.554 -64.9376 -300.304 -163.832 -900.569 PRESSAVG: 2772000 576.911 37.2755 -115.442 37.2755 376.747 60.4908 -124.648 46.9104 -968.609 GPRESSAVG: 2772000 571.435 28.2071 -113.183 40.1073 380.794 68.5661 -120.125 47.4863 -964.592 TIMING: 2772000 CPU: 34695.6, 0.0229824/step Wall: 34695.6, 0.0229824/step, 28.6451 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2772000 6376.0087 12073.9824 5060.1155 237.3304 -113779.6267 1383.4756 1.0478 0.0000 35214.4753 -53433.1911 308.5273 -88647.6664 -53241.6258 308.4693 -11960.4904 36.7413 456598.6571 -4.9838 -4.1210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2772000 WRITING COORDINATES TO DCD FILE AT STEP 2772000 WRITING COORDINATES TO RESTART FILE AT STEP 2772000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2772000 FINISHED WRITING RESTART VELOCITIES SMD 2772100 -16.7911 -6.20695 -22.3661 0 -0 8.02465 PRESSURE: 2772100 -11653.7 -396.068 -11.5198 -396.068 -11609.7 -40.7744 -17.839 -48.7051 -13441.5 GPRESSURE: 2772100 783.271 -294.383 -7.30655 -261.193 331.488 47.3952 -60.196 -2.9485 -1158.47 PRESSAVG: 2772100 668.11 -107.268 -31.3897 -107.268 549.976 13.9524 -40.6963 3.70036 -1202.32 GPRESSAVG: 2772100 675.783 -104.401 -36.0792 -100.459 549.655 9.28257 -37.3895 0.710907 -1198.55 ENERGY: 2772100 6441.9718 12140.6508 4990.7056 254.0945 -113772.1989 1313.7547 1.0670 0.0000 35207.9960 -53421.9584 308.4706 -88629.9545 -53237.0069 308.8040 -12234.9702 -14.5701 456187.2407 5.2553 8.9630 SMD 2772200 -16.6314 -5.91964 -22.6504 0 -0 106.441 PRESSURE: 2772200 -11588.3 438.526 212.15 438.526 -11878.2 -259.385 206.462 -263.394 -13590 GPRESSURE: 2772200 564.084 352.477 7.79784 148.783 539.274 -80.9866 25.7359 -126.669 -1466.07 PRESSAVG: 2772200 635.394 -5.55263 -51.8096 -5.55263 562.331 -73.4969 -57.1657 -78.7671 -1075.25 GPRESSAVG: 2772200 638.228 -2.84755 -50.8097 -18.609 561.864 -73.4603 -68.2459 -80.663 -1084.43 ENERGY: 2772200 6370.2254 12115.6343 5037.9310 267.6643 -113596.9060 1259.3579 0.9108 0.0000 35172.7053 -53372.4771 308.1614 -88545.1824 -53185.1656 308.0509 -12352.1953 -120.9031 457160.2804 40.8236 38.5548 SMD 2772300 -16.6787 -6.29014 -22.5328 0 -0 65.2552 PRESSURE: 2772300 -11763.2 -205.769 293.818 -205.769 -12073.4 -13.0489 286.285 -25.8469 -13757.5 GPRESSURE: 2772300 605.119 -302.516 76.5769 -115.681 226.396 -5.61064 161.617 -73.62 -1411.06 PRESSAVG: 2772300 598.769 -18.3607 -66.5511 -18.3607 479.558 22.0536 -71.7346 13.9712 -1105.58 GPRESSAVG: 2772300 596.492 -25.0755 -60.2807 -16.2392 478.66 15.8073 -72.8517 22.0724 -1103.73 ENERGY: 2772300 6461.6706 12263.1058 5064.4102 237.7538 -113813.9096 1418.2724 1.4789 0.0000 34959.2705 -53407.9473 306.2914 -88367.2178 -53224.4817 307.9186 -12531.3618 -193.1829 456063.2586 -9.0851 -9.5265 SMD 2772400 -16.4358 -6.37644 -22.1126 0 0 -81.0768 PRESSURE: 2772400 -11280.7 -126.389 -151.243 -126.389 -11314.2 264.038 -155.087 245.868 -13380.7 GPRESSURE: 2772400 918.815 33.7328 -36.604 26.4424 759.121 37.2568 -23.0934 90.0657 -1091.51 PRESSAVG: 2772400 618.791 -74.7567 -58.6592 -74.7567 533.711 -16.2633 -67.1339 -32.8787 -1045.97 GPRESSAVG: 2772400 616.525 -62.0501 -66.8434 -77.4316 528.113 -7.27903 -58.523 -41.2392 -1046.09 ENERGY: 2772400 6267.4049 12172.3666 5073.4582 252.6749 -113765.4069 1373.3670 1.2368 0.0000 35325.5650 -53299.3335 309.5006 -88624.8985 -53106.9991 308.7502 -11991.8535 195.4752 455516.1224 35.5093 32.8488 SMD 2772500 -16.5978 -6.91643 -22.1984 0 0 -51.6256 PRESSURE: 2772500 -11336.4 163.658 -241.671 163.658 -11709.9 444.261 -253.276 430.728 -13013.2 GPRESSURE: 2772500 637.451 106.285 -77.4803 75.6618 675.282 243.964 -144.176 158.468 -1045.11 PRESSAVG: 2772500 583.19 -44.618 -138.833 -44.618 502.713 109.723 -147.349 95.2997 -1140.32 GPRESSAVG: 2772500 574.77 -47.1289 -137.037 -50.6668 504.1 103.768 -148.625 100.917 -1136.47 ENERGY: 2772500 6331.5917 12180.4359 4964.2883 250.0055 -113532.0282 1320.6688 1.7519 0.0000 35236.2272 -53247.0589 308.7179 -88483.2862 -53062.2361 308.8706 -12019.8355 89.2083 455688.4525 -18.1396 -19.2016 SMD 2772600 -16.2466 -7.04666 -22.6571 0 -0 107.367 PRESSURE: 2772600 -11532.4 227.193 -266.705 227.193 -11764.1 343.343 -279.949 334.667 -13157.6 GPRESSURE: 2772600 613.868 233.138 -54.7237 108.647 739.275 38.7536 -173.982 114.632 -862.16 PRESSAVG: 2772600 668.155 61.898 -43.686 61.898 544.617 144.491 -60.0564 132.994 -1171.72 GPRESSAVG: 2772600 676.415 48.7912 -43.0241 78.6726 548.45 144.707 -61.4875 127.802 -1181.41 ENERGY: 2772600 6525.8125 12244.5220 4996.8126 230.7089 -113507.2654 1343.3591 1.9851 0.0000 34974.4935 -53189.5717 306.4248 -88164.0652 -53007.4031 308.8577 -12151.3555 163.6610 455532.8437 13.6832 14.4836 SMD 2772700 -16.045 -6.86976 -22.5229 0 -0 60.4003 PRESSURE: 2772700 -11682.8 57.3622 -126.268 57.3622 -11884.6 -233.15 -138.68 -237.7 -13242.1 GPRESSURE: 2772700 426.574 127.328 -1.76732 210.14 198.073 -200.049 34.484 -128.026 -1208.82 PRESSAVG: 2772700 692.038 9.11945 -40.2051 9.11945 516.359 54.1242 -54.6845 49.2644 -1176.32 GPRESSAVG: 2772700 690.323 31.7988 -34.7165 -3.00388 510.679 55.8146 -52.7142 51.5903 -1171.52 ENERGY: 2772700 6515.5494 12306.0931 5021.9418 256.2841 -113647.2116 1285.9386 0.9456 0.0000 35106.5262 -53153.9329 307.5815 -88260.4590 -52975.5007 308.7915 -12269.8490 -194.7231 457222.7192 10.6928 9.8267 SMD 2772800 -16.135 -6.4093 -22.5472 0 -0 68.4965 PRESSURE: 2772800 -11524.8 -130.979 -45.7405 -130.979 -12071.7 -39.2448 -48.8643 -43.0012 -13580.6 GPRESSURE: 2772800 640.349 57.5294 90.7732 -16.0226 285.679 115.231 6.11589 -60.6362 -1367.02 PRESSAVG: 2772800 635.312 -90.9459 7.68914 -90.9459 561.599 38.9378 0.925334 33.2814 -1150.69 GPRESSAVG: 2772800 636.969 -90.9417 6.94217 -86.7473 553.944 35.4934 9.61773 36.4296 -1139.9 ENERGY: 2772800 6381.7721 12115.0311 5065.6152 228.1485 -113715.1606 1499.5182 1.4508 0.0000 35132.0520 -53291.5728 307.8052 -88423.6247 -53104.9755 309.3589 -12392.3872 -146.9985 458065.1157 15.4075 17.0038 SMD 2772900 -15.6378 -6.25079 -22.0621 0 0 -100.357 PRESSURE: 2772900 -11560.6 -13.4982 -333.328 -13.4982 -11782.4 318.826 -340.22 310.551 -12861.9 GPRESSURE: 2772900 846.234 -81.7073 -180.197 81.5325 647.46 71.2032 -317.188 129.344 -647.545 PRESSAVG: 2772900 552.578 -75.9177 -108.764 -75.9177 465.885 99.3256 -115.512 94.7112 -1065.48 GPRESSAVG: 2772900 554.058 -73.0504 -104.44 -79.0277 483.13 90.6355 -135.557 96.2469 -1077.13 ENERGY: 2772900 6451.0069 12166.3320 5047.0844 234.9750 -113924.1587 1466.1648 1.4681 0.0000 35248.7668 -53308.3607 308.8278 -88557.1275 -53120.5240 308.7134 -12068.3170 282.0497 455922.7905 -15.6738 -13.3140 SMD 2773000 -15.4511 -6.73149 -22.2857 0 0 -23.0254 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2773000 -12052.6 180.94 -122.215 180.94 -12045.5 261.551 -131.464 263.16 -13878.9 GPRESSURE: 2773000 139.499 242.209 -92.1907 106.859 185.41 213.718 67.5989 83.7833 -1846.27 PRESSAVG: 2773000 677.468 -25.5064 -78.2231 -25.5064 312.051 79.5925 -87.9612 72.7544 -1012.97 GPRESSAVG: 2773000 672.922 -42.6057 -88.3865 -22.5707 311.261 87.063 -81.613 66.5085 -1011.35 TIMING: 2773000 CPU: 34718.7, 0.0231012/step Wall: 34718.7, 0.0231012/step, 28.7866 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2773000 6499.8704 12173.4264 5031.0780 251.5820 -113757.6122 1379.5474 0.6807 0.0000 35218.3388 -53203.0886 308.5612 -88421.4273 -53020.4850 308.2684 -12658.9963 -507.1210 456312.8540 -7.8170 -9.0557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2773000 WRITING COORDINATES TO DCD FILE AT STEP 2773000 WRITING COORDINATES TO RESTART FILE AT STEP 2773000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2773000 FINISHED WRITING RESTART VELOCITIES SMD 2773100 -15.6209 -7.13708 -22.2655 0 0 -30.3982 PRESSURE: 2773100 -11662.4 -286.77 -5.30808 -286.77 -11689.2 124.65 -18.6874 126.542 -12940.7 GPRESSURE: 2773100 856.49 -110.627 -45.0243 83.8278 528.826 48.6044 -8.66226 -63.3553 -918.599 PRESSAVG: 2773100 755.832 -67.4889 62.1448 -67.4889 483.59 45.485 49.8797 50.0473 -1098.07 GPRESSAVG: 2773100 755.336 -65.5079 66.5668 -74.3578 480.361 46.5142 45.2535 58.1919 -1100.81 ENERGY: 2773100 6421.5398 12168.7365 5033.5062 243.6441 -113678.9767 1425.2470 1.0188 0.0000 35113.2237 -53272.0606 307.6402 -88385.2843 -53082.3053 308.3901 -12097.4455 155.5723 455693.8280 47.1178 44.9633 SMD 2773200 -16.1343 -7.10057 -22.0746 0 0 -97.0489 PRESSURE: 2773200 -11736.8 -371.966 -169.195 -371.966 -11734.4 -215.361 -180.72 -223.745 -12881.9 GPRESSURE: 2773200 821.069 -64.5515 -130.157 52.1046 602.234 -136.973 -154.362 -176.099 -658.549 PRESSAVG: 2773200 485.583 -50.0312 -35.3833 -50.0312 461.4 36.764 -46.1017 30.9765 -971.348 GPRESSAVG: 2773200 486.709 -50.4412 -45.2054 -36.5591 457.58 48.1088 -35.3096 20.1509 -965.824 ENERGY: 2773200 6354.5507 12255.9140 5033.9757 242.9288 -113669.9591 1475.4383 1.0354 0.0000 35046.0514 -53260.0648 307.0517 -88306.1162 -53069.6558 308.3334 -12117.6970 254.9182 454438.5661 -8.1218 -7.1783 SMD 2773300 -16.3787 -6.33757 -22.2876 0 0 -23.4311 PRESSURE: 2773300 -11724.1 334.84 198.276 334.84 -11750.1 286.88 192.267 284.031 -13312.1 GPRESSURE: 2773300 448.822 273.578 53.1078 190.684 508.042 71.8733 71.2155 75.8792 -1225.86 PRESSAVG: 2773300 679.293 -47.0093 -15.5033 -47.0093 416.164 -85.9482 -26.5885 -94.0042 -1035.82 GPRESSAVG: 2773300 681.255 -45.136 -13.5941 -56.2516 418.837 -94.2866 -31.3028 -83.8823 -1044.24 ENERGY: 2773300 6416.9724 12206.9224 5038.6895 252.0882 -113305.5433 1121.0311 1.0496 0.0000 35025.5184 -53243.2715 306.8718 -88268.7900 -53059.3246 309.1543 -12262.0875 -89.6648 455424.2818 19.8780 18.6167 SMD 2773400 -16.2626 -6.64358 -22.2661 0 0 -31.2349 PRESSURE: 2773400 -11228 -24.4522 -309.196 -24.4522 -11448 86.8554 -311.907 85.2827 -13142.5 GPRESSURE: 2773400 800.045 -91.0284 -144.923 -35.9072 791.414 33.7588 -186.022 -154.905 -864.23 PRESSAVG: 2773400 658.737 43.4007 -29.3352 43.4007 519.507 -45.6769 -34.7105 -46.9354 -1230.59 GPRESSAVG: 2773400 653.847 42.9982 -30.0186 38.1092 515.251 -47.9844 -29.3571 -51.5251 -1222.78 ENERGY: 2773400 6396.4771 12089.7793 4990.0984 228.3409 -114007.0136 1427.1668 1.4958 0.0000 35616.9469 -53256.7084 312.0535 -88873.6553 -53063.8742 309.4830 -11939.5109 242.4097 454950.3070 -17.4497 -17.8937 SMD 2773500 -16.2875 -6.3672 -21.9895 0 0 -127.661 PRESSURE: 2773500 -10945.1 131.596 81.983 131.596 -11743.7 -498.818 85.5602 -497.811 -13542.6 GPRESSURE: 2773500 970.092 86.0939 173.061 88.1692 602.461 -296.677 -22.5817 -419.44 -1335.89 PRESSAVG: 2773500 636.012 -14.4817 13.208 -14.4817 506.792 21.1697 14.2371 21.1605 -1093.64 GPRESSAVG: 2773500 642.622 -9.42414 28.9697 -6.03845 511.299 25.2581 13.9521 23.2846 -1085.32 ENERGY: 2773500 6300.0817 12243.8011 5056.8663 260.9600 -113586.8411 1201.2791 2.3953 0.0000 35239.7433 -53281.7143 308.7487 -88521.4576 -53089.8510 309.2092 -12077.1267 78.8888 456687.3702 16.3864 22.8681 SMD 2773600 -16.229 -6.09138 -22.179 0 0 -62.1844 PRESSURE: 2773600 -11058.7 -92.6964 223.526 -92.6964 -11871.8 -161.827 226.096 -162.578 -13102.8 GPRESSURE: 2773600 1070.91 40.6829 30.1853 -135.161 539.507 44.4637 185.575 -236.311 -910.409 PRESSAVG: 2773600 799.694 -59.8952 133.573 -59.8952 492.469 -138.519 136.271 -137.916 -1187.45 GPRESSAVG: 2773600 803.836 -75.7691 121.935 -60.1419 496.822 -143.32 125.93 -133.292 -1193.24 ENERGY: 2773600 6409.6589 12184.6520 5037.5778 251.9876 -113615.7638 1308.8479 2.4764 0.0000 35133.0810 -53287.4822 307.8142 -88420.5632 -53101.2138 308.8029 -12011.0853 233.3363 455816.3143 34.9036 35.8074 SMD 2773700 -16.0621 -5.68268 -22.5463 0 -0 65.0551 PRESSURE: 2773700 -11825.1 -33.4871 -65.2292 -33.4871 -12154.8 -98.6045 -73.8487 -104.6 -13912.7 GPRESSURE: 2773700 384.163 115.877 -217.912 -73.2736 420.518 -168.905 -35.417 -194.455 -1379.46 PRESSAVG: 2773700 683.771 46.2245 9.45192 46.2245 476.842 -101.617 6.30448 -103.818 -1232.36 GPRESSAVG: 2773700 678.827 56.267 5.60193 41.7766 467.725 -100.731 23.4395 -101.522 -1230.63 ENERGY: 2773700 6436.8428 12154.3916 5057.7942 261.6100 -113553.3243 1206.9371 2.0973 0.0000 35112.7648 -53320.8866 307.6362 -88433.6514 -53134.4742 307.8323 -12630.8535 -191.5944 456646.3723 -23.9141 -28.0272 SMD 2773800 -16.2783 -5.91341 -22.5763 0 -0 75.1282 PRESSURE: 2773800 -11344.7 239.096 -67.2288 239.096 -12120.2 196.89 -78.2582 185.274 -13631.9 GPRESSURE: 2773800 971.797 5.46218 -166.886 -4.13824 370.324 1.08744 159.075 -68.4913 -1482.32 PRESSAVG: 2773800 642.798 29.2393 -36.2928 29.2393 500.025 11.1731 -46.6032 2.83331 -1101.71 GPRESSAVG: 2773800 640.934 32.5462 -33.2155 27.3421 505.641 15.3773 -57.315 -7.03482 -1111.24 ENERGY: 2773800 6349.6295 12272.4779 4991.4173 245.8846 -113313.0034 1015.8469 1.4533 0.0000 35056.0530 -53380.2408 307.1393 -88436.2938 -53193.4528 308.0519 -12365.5985 -46.7324 457152.8099 13.7052 11.7791 SMD 2773900 -16.7348 -6.47399 -22.0695 0 0 -101.281 PRESSURE: 2773900 -11628.3 118.166 208.016 118.166 -11712.7 -402.99 206.458 -408.405 -13834.1 GPRESSURE: 2773900 609.042 -188.785 48.0843 -156.796 487.5 -224.991 182.919 -253.105 -1630.46 PRESSAVG: 2773900 673.946 32.176 14.1141 32.176 364.662 69.9709 7.15109 64.8107 -1052.93 GPRESSAVG: 2773900 676.673 33.051 6.04367 28.2819 364.211 65.2624 15.7077 71.133 -1060.59 ENERGY: 2773900 6416.2923 12106.2120 5016.0103 241.6408 -113679.4495 1363.9816 1.3665 0.0000 35178.7684 -53355.1777 308.2145 -88533.9461 -53171.1358 308.1262 -12391.7027 -177.9736 457067.6444 -4.7738 -6.5675 SMD 2774000 -16.8416 -6.80877 -21.7531 0 0 -211.543 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2774000 -11645.5 129.563 24.1354 129.563 -11488.1 80.2517 27.908 74.5357 -13089.9 GPRESSURE: 2774000 573.796 141.182 12.2188 -138.794 518.295 60.2672 122.135 -77.7818 -922.499 PRESSAVG: 2774000 630.076 32.0127 43.7264 32.0127 633.543 -2.66613 44.3928 -10.5122 -1243.67 GPRESSAVG: 2774000 623.99 31.8896 47.84 43.0434 626.438 3.04507 48.1583 -16.8133 -1231.8 TIMING: 2774000 CPU: 34741.7, 0.0230464/step Wall: 34741.7, 0.0230464/step, 28.712 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2774000 6410.0210 12212.9566 5021.8098 258.6186 -113562.5301 1368.2490 1.3666 0.0000 34856.3680 -53433.1405 305.3898 -88289.5085 -53243.3100 308.2090 -12074.4865 56.5308 456955.0942 6.6486 6.2094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2774000 WRITING COORDINATES TO DCD FILE AT STEP 2774000 WRITING COORDINATES TO RESTART FILE AT STEP 2774000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2774000 FINISHED WRITING RESTART VELOCITIES SMD 2774100 -16.6417 -6.69618 -21.8825 0 0 -166.928 PRESSURE: 2774100 -11291.4 197.88 -37.0324 197.88 -11222.1 226.767 -27.2395 225.457 -12983.5 GPRESSURE: 2774100 812.091 23.0235 -82.6383 55.0161 928.797 74.8992 -64.5814 24.6587 -915.391 PRESSAVG: 2774100 547.321 12.7305 -41.2913 12.7305 458.049 29.3464 -33.9539 25.3165 -1136.45 GPRESSAVG: 2774100 545.505 14.699 -30.3913 8.73463 459.869 31.047 -42.2895 25.6356 -1125.49 ENERGY: 2774100 6307.9032 12182.0548 4977.7520 263.1262 -113392.8569 1269.7672 1.5628 0.0000 34952.0261 -53438.6646 306.2279 -88390.6908 -53250.5856 307.1567 -11832.3212 275.1657 456794.6100 -43.6932 -40.0403 SMD 2774200 -16.5298 -6.39123 -22.6545 0 -0 100.918 PRESSURE: 2774200 -11816.5 173.575 182.202 173.575 -12462.4 -27.7204 190.934 -24.0741 -13748 GPRESSURE: 2774200 440.68 66.6704 95.6817 104.83 291.138 -136.027 233.466 -167.078 -1680.08 PRESSAVG: 2774200 595.38 92.8614 16.1434 92.8614 538.213 -60.4007 25.6979 -55.8805 -1111.7 GPRESSAVG: 2774200 599.25 95.2842 8.18722 94.0806 546.582 -49.6961 30.4891 -55.4983 -1120.44 ENERGY: 2774200 6317.5423 12084.7956 4996.8507 248.4051 -113607.4761 1282.8821 1.9170 0.0000 35334.8339 -53340.2494 309.5818 -88675.0833 -53148.4444 307.9085 -12675.6203 -316.0857 456402.9270 7.2966 8.4632 SMD 2774300 -16.5155 -5.62218 -22.9235 0 -0 194.012 PRESSURE: 2774300 -11793.6 91.9074 27.6764 91.9074 -12480.5 -256.442 32.2066 -255.39 -13915.2 GPRESSURE: 2774300 640.312 3.55063 -6.50693 143.645 47.2836 -18.367 -77.5016 -204.546 -1560.06 PRESSAVG: 2774300 634.028 69.3807 -22.7477 69.3807 525.005 10.279 -14.1946 15.0046 -1122.8 GPRESSAVG: 2774300 628.95 51.9749 -23.4326 73.7091 522.225 5.15871 -15.3709 11.9248 -1127.38 ENERGY: 2774300 6371.2129 12255.7625 5031.8949 239.4243 -113611.7116 1285.6722 1.9607 0.0000 35066.1312 -53359.6530 307.2276 -88425.7841 -53170.4393 308.5400 -12729.8015 -290.8205 456802.9015 12.0777 7.9331 SMD 2774400 -16.641 -5.40699 -23.3372 0 -0 337.384 PRESSURE: 2774400 -10937.4 -340.833 -1.0195 -340.833 -11087.7 2.30635 7.53011 -12.3712 -13021 GPRESSURE: 2774400 1210.56 -174.444 14.8774 -215.02 1033.84 -126.091 -153.257 40.1391 -931.753 PRESSAVG: 2774400 643.868 36.0993 64.2625 36.0993 585.876 -56.9544 71.2603 -64.0818 -1226.07 GPRESSAVG: 2774400 646.646 40.7363 64.5887 38.9269 584.202 -66.7133 72.2731 -54.3967 -1223.37 ENERGY: 2774400 6382.8623 12175.9114 5016.8922 249.6582 -113690.3228 1437.5197 1.8126 0.0000 35087.8048 -53337.8617 307.4175 -88425.6665 -53156.9597 308.3805 -11682.0238 437.5504 455740.8135 1.2251 2.4921 SMD 2774500 -16.7197 -5.37127 -22.903 0 -0 186.219 PRESSURE: 2774500 -11935.8 -53.4274 -230.231 -53.4274 -11415.1 -121.683 -223.909 -126.761 -13699.5 GPRESSURE: 2774500 119.229 98.5049 -58.1864 112.749 586.271 51.2359 -180.973 123.173 -1517.55 PRESSAVG: 2774500 676.982 -72.4906 56.2509 -72.4906 569.768 -2.03403 63.4191 -9.9523 -1289.87 GPRESSAVG: 2774500 678.799 -72.8695 64.8123 -85.7665 568.751 5.46414 51.4254 -11.7797 -1294.18 ENERGY: 2774500 6346.1939 12233.3991 5048.3002 242.2703 -113676.0500 1330.0447 0.9905 0.0000 35139.9963 -53334.8549 307.8748 -88474.8512 -53141.5512 308.1342 -12350.1317 -270.6830 455553.8712 -14.3745 -15.5434 SMD 2774600 -16.9325 -5.52448 -22.4444 0 -0 26.5435 PRESSURE: 2774600 -11544.7 -122.11 1.29244 -122.11 -11290.2 28.6632 2.25869 18.1675 -13164.9 GPRESSURE: 2774600 793.714 96.3053 117.554 -123.048 888.006 -50.2505 102.83 164.083 -601.139 PRESSAVG: 2774600 596.217 49.1734 -6.09599 49.1734 585.295 29.4396 -0.7489 20.4599 -1181.44 GPRESSAVG: 2774600 597.654 58.4323 -12.5347 44.1362 587.078 31.3109 11.3172 14.7518 -1171.21 ENERGY: 2774600 6383.4904 12175.7465 5044.8805 262.0785 -113817.9872 1415.9223 1.3273 0.0000 35233.0318 -53301.5099 308.6899 -88534.5417 -53115.4173 308.6664 -11999.9563 360.1936 453672.0522 0.0251 4.5084 SMD 2774700 -17.3621 -5.64587 -22.4203 0 -0 17.8282 PRESSURE: 2774700 -11560.1 333.503 28.1333 333.503 -11555.7 -454.216 26.9922 -467.111 -13400.8 GPRESSURE: 2774700 630.428 176.137 -46.5675 342.227 311.403 -213.087 21.496 -6.98578 -1430.83 PRESSAVG: 2774700 643.791 6.71732 26.5054 6.71732 554.581 -105.509 22.4197 -120.802 -1114.73 GPRESSAVG: 2774700 646.979 7.12249 22.6845 18.6214 557.692 -103.717 14.7749 -114.74 -1122.29 ENERGY: 2774700 6344.2905 12212.7521 5022.4233 276.1355 -113400.2702 1100.3917 0.4008 0.0000 35153.2696 -53290.6069 307.9911 -88443.8765 -53104.3714 308.3479 -12172.2085 -162.9993 455208.7272 27.8820 27.4606 SMD 2774800 -17.5055 -5.88059 -22.5101 0 -0 48.6823 PRESSURE: 2774800 -12084.4 1.11854 123.542 1.11854 -11616.3 159.199 121.718 151.603 -13494.5 GPRESSURE: 2774800 294.351 -121.727 288.132 121.642 499.683 159.849 61.5519 185.375 -1463.93 PRESSAVG: 2774800 621.853 78.3393 104.691 78.3393 492.762 6.89518 105.476 -3.31331 -1182.61 GPRESSAVG: 2774800 615.953 61.4969 107.571 79.3654 497.215 -1.67329 110.54 4.72189 -1182.45 ENERGY: 2774800 6427.4459 12223.2215 5003.4660 253.0190 -113749.7804 1330.5177 0.3792 0.0000 35288.5616 -53223.1695 309.1764 -88511.7311 -53031.8284 309.0598 -12398.4355 -223.3002 455041.1540 -22.6635 -23.0958 SMD 2774900 -17.6937 -5.59331 -22.2724 0 0 -34.2393 PRESSURE: 2774900 -11334.1 57.0573 356.524 57.0573 -11843 150.352 359.988 154.03 -12985.8 GPRESSURE: 2774900 1148.31 -50.8987 365.972 -160.831 654.944 142.623 457.843 238.884 -770.972 PRESSAVG: 2774900 764.485 62.006 110.357 62.006 538.7 19.8247 110.766 19.5171 -1255.42 GPRESSAVG: 2774900 764.888 70.7237 121.557 50.2722 539.895 21.3502 102.907 7.59068 -1256.38 ENERGY: 2774900 6401.7731 12169.6234 4960.8478 249.0841 -113595.7073 1290.8701 0.9050 0.0000 35272.3980 -53250.2057 309.0348 -88522.6037 -53061.0544 309.4450 -12054.2959 344.0947 455202.7918 15.9229 16.1357 SMD 2775000 -18.2855 -5.35867 -21.9765 0 0 -137.384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2775000 -12497.3 94.8278 309.495 94.8278 -11788.7 -50.1012 365.731 -73.2247 -12833.2 GPRESSURE: 2775000 124.049 207.772 203.267 138.973 203.42 -93.9197 409.03 -117.917 -1064.24 PRESSAVG: 2775000 688.568 -15.1136 134.832 -15.1136 601.809 57.4933 155.543 52.7389 -1202.16 GPRESSAVG: 2775000 683.55 -5.05273 126.516 -11.385 596.384 51.2469 162.744 63.7501 -1203.19 TIMING: 2775000 CPU: 34764.7, 0.0230121/step Wall: 34764.7, 0.0230121/step, 28.6628 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2775000 6407.7771 12379.9368 5017.4233 225.6453 -113558.1959 1226.2665 1.7304 0.0000 35037.6134 -53261.8032 306.9778 -88299.4166 -53085.2468 308.5394 -12373.0402 -245.5887 455496.2163 29.4051 25.5798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2775000 WRITING COORDINATES TO DCD FILE AT STEP 2775000 WRITING COORDINATES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART VELOCITIES SMD 2775100 -17.7228 -5.517 -22.1724 0 0 -69.7013 PRESSURE: 2775100 -11842.8 116.993 -50.7508 116.993 -11776.6 -10.8723 -46.0761 -1.76814 -12919.2 GPRESSURE: 2775100 577.784 83.2899 154.723 200.233 721.102 54.3245 125.908 120.59 -697.386 PRESSAVG: 2775100 532.796 -21.3341 76.1245 -21.3341 493.883 16.8993 87.9001 19.5615 -1115.48 GPRESSAVG: 2775100 543.023 -18.8201 71.8974 -8.75029 492.318 15.3566 74.5182 12.0931 -1117.24 ENERGY: 2775100 6329.2083 12147.7063 5034.4057 239.7496 -113505.4004 1247.7320 1.6434 0.0000 35209.5566 -53295.3983 308.4842 -88504.9549 -53104.1077 308.5326 -12179.5464 200.4999 454904.4430 -29.5996 -27.2995 SMD 2775200 -16.9515 -5.24786 -21.9638 0 0 -142.491 PRESSURE: 2775200 -11919 172.181 -280.155 172.181 -12030.8 168.154 -270.508 181.212 -13613.6 GPRESSURE: 2775200 216.741 -23.7319 -157.231 131.542 188.775 -15.2582 -89.2679 -71.3053 -1412.47 PRESSAVG: 2775200 662.768 79.5395 -44.9207 79.5395 645.591 -2.68177 -39.5338 5.46897 -1206.41 GPRESSAVG: 2775200 655.364 63.3546 -42.6335 79.1817 643.961 2.22198 -31.6096 6.58959 -1200.65 ENERGY: 2775200 6431.8542 12165.7899 5027.0538 243.5715 -113321.3952 1161.0837 1.5264 0.0000 35133.8399 -53156.6758 307.8209 -88290.5157 -52968.4188 308.5592 -12521.1043 -335.6504 456661.1335 33.9837 32.8927 LDB: ============= START OF LOAD BALANCING ============== 34776.9 LDB: ============== END OF LOAD BALANCING =============== 34776.9 SMD 2775300 -16.9663 -4.98784 -22.3734 0 0 -0.572036 PRESSURE: 2775300 -11630 10.8128 70.6974 10.8128 -11815.5 -13.1825 74.4508 2.14171 -12915.8 GPRESSURE: 2775300 515.181 13.2481 128.377 -4.31264 498.691 -108.627 142.482 -19.8673 -987.334 PRESSAVG: 2775300 608.873 43.7362 20.9711 43.7362 484.392 -12.204 29.3137 1.54614 -1146.75 GPRESSAVG: 2775300 611.844 58.5258 21.1414 32.2225 489.924 -10.179 22.7458 1.55542 -1153.27 ENERGY: 2775300 6426.8838 12174.0807 5027.5203 244.0788 -113460.7420 1087.4987 1.4954 0.0000 35331.3903 -53167.7941 309.5517 -88499.1844 -52980.7877 308.7804 -12120.4107 8.8457 456427.3423 -17.8294 -17.1683 LDB: ============= START OF LOAD BALANCING ============== 34779.2 LDB: TIME 34779.3 LOAD: AVG 1.50752 MAX 1.54185 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22616 LDB: TIME 34779.3 LOAD: AVG 1.50752 MAX 1.54185 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22616 LDB: ============== END OF LOAD BALANCING =============== 34779.3 SMD 2775400 -17.3478 -4.96683 -22.2868 0 0 -30.9869 PRESSURE: 2775400 -11499.5 146.46 -37.9257 146.46 -11705 77.6435 -37.622 90.5049 -12918.2 GPRESSURE: 2775400 766.407 148.536 16.8249 168.882 516.039 93.9003 39.1421 212.275 -806.53 PRESSAVG: 2775400 733.158 21.1427 16.7843 21.1427 471.634 -19.6376 15.6725 -5.36107 -1072.54 GPRESSAVG: 2775400 733.112 10.6836 15.5455 28.0549 469.091 -17.7707 14.0202 -8.93565 -1068.88 ENERGY: 2775400 6491.8157 12170.4719 4974.3353 260.8260 -113343.9656 1163.1945 2.0692 0.0000 35136.2221 -53145.0308 307.8417 -88281.2529 -52966.7633 309.6381 -12040.8975 158.6383 455621.4035 44.0849 44.4408 SMD 2775500 -17.4516 -5.893 -22.2766 0 0 -34.888 PRESSURE: 2775500 -11829.7 148.149 199.255 148.149 -11993.4 -442.206 198.118 -438.561 -13099.2 GPRESSURE: 2775500 718.005 219.044 184.907 190.835 60.6543 -157.086 92.0292 24.6069 -1065.73 PRESSAVG: 2775500 657.198 23.9592 125.643 23.9592 496.71 -53.1045 124.218 -45.819 -1190.52 GPRESSAVG: 2775500 655.451 26.5483 120.919 23.1201 490.834 -53.812 135.88 -41.0203 -1192.16 ENERGY: 2775500 6349.1159 12087.5445 5030.4385 258.8802 -113149.6362 1214.0450 0.8236 0.0000 35120.3604 -53088.4281 307.7028 -88208.7885 -52898.1214 308.3742 -12307.4361 -95.6906 455854.1983 -12.2048 -15.2906 SMD 2775600 -16.9504 -5.94559 -22.0499 0 0 -113.976 PRESSURE: 2775600 -11390.5 8.07141 40.6892 8.07141 -11338.4 228.019 42.6433 235.058 -13061 GPRESSURE: 2775600 886.115 134.711 -19.744 281.697 683.599 162.469 52.1355 128.314 -895.094 PRESSAVG: 2775600 711.337 85.6954 32.9078 85.6954 528.137 43.3646 32.6478 47.9636 -1286.96 GPRESSAVG: 2775600 710.761 86.4363 38.1695 84.5355 531.439 44.3908 32.1574 45.1558 -1288.75 ENERGY: 2775600 6408.6759 12350.1063 5008.1292 241.4424 -113219.8917 1161.9936 0.6616 0.0000 34984.0782 -53064.8045 306.5087 -88048.8827 -52885.0893 308.0211 -11929.9804 224.8729 456745.4160 -15.8275 -15.5165 SMD 2775700 -16.1897 -5.51209 -22.2995 0 0 -27.6304 PRESSURE: 2775700 -11894 76.2444 1.31072 76.2444 -11666.5 351.666 -0.867507 354.995 -13600.8 GPRESSURE: 2775700 491.185 -156.524 -2.62821 -248.683 419.928 160.246 226.316 274.382 -1415.23 PRESSAVG: 2775700 719.277 45.0647 -51.0535 45.0647 569.62 71.12 -52.5497 74.5667 -1268.01 GPRESSAVG: 2775700 723.006 44.0337 -63.5944 46.6729 566.193 65.4894 -44.1983 65.3681 -1269.58 ENERGY: 2775700 6480.1581 12017.3600 5007.3277 263.4309 -113537.4112 1296.6496 1.5034 0.0000 35378.3091 -53092.6725 309.9627 -88470.9816 -52905.2714 308.9697 -12387.1180 -168.0390 456363.5384 6.9616 6.5396 SMD 2775800 -16.5089 -5.42093 -22.9394 0 -0 194.339 PRESSURE: 2775800 -11557 192.648 421.96 192.648 -11340.3 62.5755 414.93 70.6818 -13182.6 GPRESSURE: 2775800 1016.17 90.6948 369.428 20.3487 925.841 259.417 230.556 400.174 -1069.9 PRESSAVG: 2775800 586.081 66.72 78.6385 66.72 605.464 76.6756 75.7171 84.302 -1227.7 GPRESSAVG: 2775800 578.96 76.4924 87.9942 67.1951 603.77 79.8721 60.0789 92.4973 -1221.83 ENERGY: 2775800 6417.6039 12192.7609 5016.3584 246.6654 -113401.3673 1351.2138 0.9077 0.0000 35120.8520 -53055.0052 307.7071 -88175.8573 -52874.4318 309.3342 -12026.6072 290.7053 456053.9071 -12.0515 -13.0331 SMD 2775900 -16.395 -5.38925 -22.5471 0 -0 57.6931 PRESSURE: 2775900 -11245.5 342.273 147.851 342.273 -11726.1 323.776 141.065 327.188 -12855.9 GPRESSURE: 2775900 1061.8 259.949 -22.4259 289.243 469.935 316.639 -110.12 257.913 -762.504 PRESSAVG: 2775900 608.038 26.6303 29.4831 26.6303 598.668 90.4459 20.76 95.3134 -1259.97 GPRESSAVG: 2775900 615.943 12.9791 30.3493 38.4702 597.943 96.4745 30.648 105.643 -1267.7 ENERGY: 2775900 6288.1660 12201.9123 5049.1220 254.4632 -113447.4957 1331.6039 1.3405 0.0000 35200.8271 -53120.0607 308.4078 -88320.8879 -52933.5519 308.8536 -11942.5091 256.4120 455929.4969 -17.7545 -17.9396 SMD 2776000 -16.2826 -5.69335 -22.6502 0 -0 93.1686 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2776000 -10710.3 -188.271 385.123 -188.271 -11580 429.833 378.539 434.882 -13427 GPRESSURE: 2776000 791.59 -191.353 132.353 -7.08752 452.669 239.227 120.793 384.843 -1299.4 PRESSAVG: 2776000 610.165 28.2576 39.9293 28.2576 482.712 88.1478 33.4451 91.3373 -1167.57 GPRESSAVG: 2776000 601.152 38.4241 43.5028 13.3494 482.883 76.3349 29.068 75.5886 -1168.63 TIMING: 2776000 CPU: 34787.7, 0.0229296/step Wall: 34787.7, 0.0229296/step, 28.5537 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2776000 6426.5481 12211.4153 5014.3285 274.3395 -113270.0589 1177.6665 0.3816 0.0000 35072.6262 -53092.7533 307.2845 -88165.3794 -52902.6988 309.1370 -11905.7560 -18.3798 455617.8940 -24.8979 -28.1982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2776000 WRITING COORDINATES TO DCD FILE AT STEP 2776000 WRITING COORDINATES TO RESTART FILE AT STEP 2776000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2776000 FINISHED WRITING RESTART VELOCITIES SMD 2776100 -16.1275 -5.69423 -22.6913 0 -0 107.091 PRESSURE: 2776100 -10919 314.278 54.741 314.278 -11568.3 -293.526 49.8945 -284.596 -12760.4 GPRESSURE: 2776100 914.741 202.924 2.27403 366.668 515.311 -248.089 -100.543 -249.815 -811.285 PRESSAVG: 2776100 753.307 -24.4969 -10.9119 -24.4969 524.7 41.7197 -15.2017 46.6596 -1192.34 GPRESSAVG: 2776100 757.473 -26.4018 -5.55158 -32.0101 527.168 37.5775 -17.0677 62.1659 -1182 ENERGY: 2776100 6381.4932 12256.5697 5021.6361 246.9477 -113484.2967 1240.5901 0.3681 0.0000 35307.4065 -53029.2853 309.3415 -88336.6918 -52843.3911 309.3472 -11749.2553 206.2555 455126.2545 28.5548 34.2136 SMD 2776200 -16.4248 -5.58748 -22.2432 0 0 -48.9197 PRESSURE: 2776200 -11332 -98.4548 -217.776 -98.4548 -11239.8 124.991 -219.329 135.148 -13114.3 GPRESSURE: 2776200 848.275 95.2922 -14.7122 13.5662 516.921 138.381 59.1822 152.563 -1200.05 PRESSAVG: 2776200 579.755 16.7894 78.5251 16.7894 449.731 95.0839 73.6132 106.524 -1093.79 GPRESSAVG: 2776200 589.205 13.2681 69.9389 33.5546 449.387 103.888 70.9633 91.9373 -1097.61 ENERGY: 2776200 6307.0202 12148.7938 5004.0887 243.8461 -113346.6999 1287.1414 0.5404 0.0000 35329.8551 -53025.4142 309.5382 -88355.2693 -52835.7735 309.6933 -11895.3382 55.0496 455727.9051 -21.4360 -19.6737 SMD 2776300 -16.8913 -5.84913 -22.0892 0 0 -102.768 PRESSURE: 2776300 -11285.1 130.016 -41.2529 130.016 -11377.6 -81.6285 -44.844 -74.8538 -13915.1 GPRESSURE: 2776300 931.53 72.2067 -74.7723 199.349 558.704 -162.809 -26.2423 169.556 -1566.33 PRESSAVG: 2776300 657.612 -33.7895 -36.3235 -33.7895 514.603 67.8753 -37.632 74.2333 -1179.1 GPRESSAVG: 2776300 659.188 -27.5311 -32.7293 -47.7595 516.961 62.6293 -40.6585 78.8228 -1177 ENERGY: 2776300 6407.7754 12215.2692 4999.1554 227.1415 -113308.7851 1219.2770 0.9944 0.0000 35208.1619 -53031.0101 308.4720 -88239.1720 -52848.7372 309.2105 -12192.6147 -25.3642 456326.7778 -2.2959 -0.2832 SMD 2776400 -16.8779 -6.03425 -22.2797 0 0 -36.9301 PRESSURE: 2776400 -11879.9 -148.539 353.953 -148.539 -12439.7 120.248 348.958 130.907 -13605.2 GPRESSURE: 2776400 471.137 -259.331 346.856 -172.939 103.385 162.437 295.666 199.846 -1415.09 PRESSAVG: 2776400 696.506 -87.9084 -54.3866 -87.9084 624.881 18.6735 -59.9696 27.0883 -1225.58 GPRESSAVG: 2776400 691.848 -97.7868 -59.2635 -84.0973 633.504 27.6262 -53.1566 30.164 -1226.22 ENERGY: 2776400 6387.3723 12164.0388 5028.0174 238.5161 -113117.1174 1081.3028 0.7112 0.0000 35121.1047 -53096.0540 307.7093 -88217.1587 -52906.6814 309.5836 -12641.5976 -280.1880 457371.9417 31.9364 33.0437 SMD 2776500 -16.1149 -5.78437 -22.4948 0 -0 37.4656 PRESSURE: 2776500 -12138.3 191.042 191.167 191.042 -12179.2 -92.0385 184.995 -74.9063 -13595.1 GPRESSURE: 2776500 512.348 63.2102 95.408 130.105 327.945 6.40902 306.52 -32.3857 -1190.06 PRESSAVG: 2776500 608.853 -38.7816 42.8227 -38.7816 515.752 38.324 36.0684 54.1468 -1136.92 GPRESSAVG: 2776500 607.997 -26.8031 50.4416 -46.5522 514.642 38.466 29.4919 42.7832 -1144.3 ENERGY: 2776500 6389.9707 12196.0791 4990.6877 244.2738 -113601.1662 1292.5432 0.9709 0.0000 35408.4633 -53078.1774 310.2269 -88486.6407 -52888.8347 309.7065 -12637.5572 -116.5876 455363.5843 -4.1051 -7.2205 SMD 2776600 -16.9141 -5.84065 -22.4521 0 -0 22.258 PRESSURE: 2776600 -12050.7 29.8417 -79.135 29.8417 -12371.8 123.766 -84.7921 132.356 -13831.5 GPRESSURE: 2776600 511.109 -78.2523 -7.32566 -75.7164 123.351 -40.5509 -64.7459 151.803 -1484.29 PRESSAVG: 2776600 732.076 -67.6882 123.101 -67.6882 523.215 -55.733 117.943 -38.6384 -1304.41 GPRESSAVG: 2776600 725.782 -67.6433 130.119 -66.6803 514.284 -63.4219 122.535 -23.6842 -1302.74 ENERGY: 2776600 6387.2158 12219.9456 5056.8880 226.7849 -113524.6374 1307.8809 2.2721 0.0000 35210.5104 -53113.1396 308.4926 -88323.6501 -52924.4351 309.4116 -12751.3262 -283.2765 455677.8156 -16.3739 -20.8902 SMD 2776700 -17.1377 -5.61851 -22.0182 0 0 -128.807 PRESSURE: 2776700 -11262.6 195.996 59.2234 195.996 -11639.8 -188.108 53.7203 -195.759 -13035.3 GPRESSURE: 2776700 1039.64 59.9469 38.1201 18.0343 641.486 -58.9709 134.361 -120.413 -908.433 PRESSAVG: 2776700 691.222 87.6129 62.4219 87.6129 479.493 28.8693 56.3827 28.1177 -1116.55 GPRESSAVG: 2776700 690.048 78.6952 48.3376 92.7586 481.794 33.4653 58.7805 32.0965 -1121.7 ENERGY: 2776700 6360.7457 12203.4496 5053.6109 240.3799 -113607.8574 1453.0328 1.9951 0.0000 35197.7812 -53096.8622 308.3811 -88294.6434 -52912.9261 308.9327 -11979.2361 257.5639 455345.2290 18.0555 16.7150 SMD 2776800 -17.0213 -6.06336 -22.3416 0 0 -16.7979 PRESSURE: 2776800 -10908.7 70.2301 -12.9023 70.2301 -11549.9 30.3631 -24.895 11.6715 -12801.8 GPRESSURE: 2776800 928.146 -97.2201 113.654 -89.5175 587.76 131.111 -34.6612 205.599 -938.353 PRESSAVG: 2776800 644.468 -34.7501 113.818 -34.7501 360.963 -11.9303 105.232 -25.8659 -1038.56 GPRESSAVG: 2776800 644.83 -27.6267 121.563 -34.2567 360.513 -8.80907 104.268 -32.1936 -1035.67 ENERGY: 2776800 6383.5307 12131.5197 5042.0497 252.9142 -113375.7409 1296.6285 2.1876 0.0000 35174.6961 -53092.2144 308.1788 -88266.9106 -52910.3089 309.1005 -11753.4417 192.5177 455937.7025 -11.0444 -10.1089 SMD 2776900 -17.2101 -5.80038 -22.4258 0 -0 12.0957 PRESSURE: 2776900 -11889.9 4.77431 405.035 4.77431 -11849.1 -576.072 394.633 -589.057 -13271 GPRESSURE: 2776900 149.043 -9.49985 50.8969 54.7953 208.993 -179.712 76.7726 -293.818 -1548.52 PRESSAVG: 2776900 716.118 33.5274 154.114 33.5274 387.583 -13.2526 144.928 -29.8846 -1044.59 GPRESSAVG: 2776900 721.522 27.5462 143.089 34.5808 389.447 -15.7036 147.611 -25.5485 -1041.36 ENERGY: 2776900 6321.4789 12263.0087 5014.1432 247.5439 -113037.8355 1040.6998 1.3007 0.0000 35045.2089 -53104.4514 307.0443 -88149.6603 -52921.4740 308.6157 -12336.6672 -396.8273 456905.1644 19.7023 23.2034 SMD 2777000 -17.0578 -5.70002 -22.1801 0 0 -73.6194 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2777000 -11471.9 101.975 218.748 101.975 -12094 204.472 204.751 202.125 -13453.4 GPRESSURE: 2777000 741.143 -25.0209 -100.803 17.9311 236.205 182.604 121.914 31.6838 -1538.97 PRESSAVG: 2777000 776.773 94.6423 174.019 94.6423 335.301 1.24011 157.914 -10.7645 -1120.24 GPRESSAVG: 2777000 774.91 94.507 174.603 103.756 345.663 2.55735 145.982 -9.74788 -1119.2 TIMING: 2777000 CPU: 34810.6, 0.0229075/step Wall: 34810.6, 0.0229075/step, 28.5199 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2777000 6272.7779 12198.6879 5007.2940 270.5812 -113408.8313 1283.0593 1.2988 0.0000 35255.3739 -53119.7583 308.8857 -88375.1321 -52929.2329 309.5791 -12339.7721 -187.2077 456161.7328 -2.7216 0.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2777000 WRITING COORDINATES TO DCD FILE AT STEP 2777000 WRITING COORDINATES TO RESTART FILE AT STEP 2777000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2777000 FINISHED WRITING RESTART VELOCITIES SMD 2777100 -16.9146 -5.92107 -22.155 0 0 -82.6637 PRESSURE: 2777100 -11010.4 463.4 193.644 463.4 -11876.5 116.395 178.197 116.815 -12895.2 GPRESSURE: 2777100 1013.55 231.504 -72.7729 154.667 549.947 114.007 -50.1606 110.522 -910.701 PRESSAVG: 2777100 666.19 94.3908 64.0188 94.3908 396.413 66.8506 50.4297 64.6061 -1139.03 GPRESSAVG: 2777100 657.333 90.8202 68.2882 74.0577 383.749 64.2338 59.6214 58.215 -1132.79 ENERGY: 2777100 6347.1904 12198.6670 5049.2872 246.5987 -113266.3343 1187.0697 2.1095 0.0000 34960.9132 -53274.4985 306.3058 -88235.4118 -53091.0709 308.4408 -11927.3506 217.5978 456230.3888 -25.4749 -30.5680 SMD 2777200 -16.6714 -5.87717 -22.0726 0 0 -111.66 PRESSURE: 2777200 -11588.2 37.0087 131.765 37.0087 -11934.3 110.75 112.776 104.996 -13059.2 GPRESSURE: 2777200 801.283 173.227 -120.898 16.184 750.26 -19.0799 41.3944 72.2274 -867.9 PRESSAVG: 2777200 627.546 80.1136 94.8796 80.1136 378.673 94.181 76.9708 92.3819 -982.88 GPRESSAVG: 2777200 631.225 77.9663 98.1517 84.7025 383.974 84.489 74.5029 90.3423 -988.627 ENERGY: 2777200 6342.9459 12102.6217 5040.8907 230.9741 -113598.8361 1370.6842 1.9967 0.0000 35261.9434 -53246.7795 308.9432 -88508.7229 -53059.1426 308.8561 -12193.9190 227.8809 454624.9405 7.7800 8.8573 SMD 2777300 -16.7909 -5.94 -22.5856 0 -0 66.2238 PRESSURE: 2777300 -12016.2 46.0949 46.6444 46.0949 -12224.8 70.812 29.9046 59.5945 -13990.9 GPRESSURE: 2777300 168.842 129.639 -11.7488 112.829 138.03 -21.1943 1.29151 -93.9432 -1555.04 PRESSAVG: 2777300 562.503 12.8597 56.27 12.8597 404.369 81.4407 39.0572 70.3774 -963.662 GPRESSAVG: 2777300 556.482 18.3208 60.7722 17.642 401.215 92.738 40.2484 71.5644 -954.689 ENERGY: 2777300 6458.3703 12135.0171 5065.3354 261.0434 -113408.7137 1112.5350 2.3617 0.0000 35117.2825 -53256.7684 307.6758 -88374.0508 -53075.1999 309.1575 -12743.9988 -416.0554 457398.2586 1.0701 1.0027 SMD 2777400 -16.6062 -6.10276 -22.4595 0 -0 22.0707 PRESSURE: 2777400 -11465.8 472.049 239.392 472.049 -11546.8 -105.642 228.247 -119.794 -13417.2 GPRESSURE: 2777400 731.207 414.952 266.076 237.478 360.249 -164.55 27.6701 -223.448 -1179.91 PRESSAVG: 2777400 507.911 14.4417 24.7571 14.4417 506.774 115.158 12.0037 102.498 -959.56 GPRESSAVG: 2777400 518.899 13.7788 19.2728 21.0101 497.956 104.972 11.6308 98.4091 -962.458 ENERGY: 2777400 6338.5140 12188.2588 4970.6067 236.8499 -113205.6740 1110.7242 1.6130 0.0000 35171.2427 -53187.8649 308.1486 -88359.1075 -53005.3789 308.8399 -12143.2848 -29.4863 457274.1532 18.3750 18.1324 SMD 2777500 -16.5521 -6.23581 -21.9918 0 0 -140.776 PRESSURE: 2777500 -11178.9 131.441 -30.0624 131.441 -11527.1 28.9398 -32.4537 12.0229 -13031.6 GPRESSURE: 2777500 847.307 23.0321 44.8323 93.4049 467.571 42.2585 61.9375 -30.2223 -1025.83 PRESSAVG: 2777500 530.491 -16.5165 117.67 -16.5165 483.71 -87.6917 110.143 -101.149 -1029.14 GPRESSAVG: 2777500 529.627 -25.2578 112.197 -21.418 487.153 -83.2861 120.858 -89.9655 -1038.39 ENERGY: 2777500 6356.1530 12245.5780 5017.7706 249.7880 -113416.2195 1350.1776 0.7855 0.0000 35069.6740 -53126.2928 307.2587 -88195.9668 -52941.2258 308.5751 -11912.5305 96.3500 457967.5703 -4.9794 -7.2029 SMD 2777600 -16.7613 -6.49596 -21.789 0 0 -211.56 PRESSURE: 2777600 -11699.7 -107.543 -64.9712 -107.543 -11981.8 -67.397 -71.5583 -84.6473 -13224.1 GPRESSURE: 2777600 567.743 -17.8336 21.9744 -326.214 357.629 -168.355 78.6191 -109.459 -900.032 PRESSAVG: 2777600 697.086 -11.7594 -1.08424 -11.7594 479.699 34.3326 -6.28009 17.6559 -1135.06 GPRESSAVG: 2777600 689.381 -3.09633 6.27335 -5.25544 490.194 46.2111 -15.3251 3.74623 -1123.86 ENERGY: 2777600 6341.9384 12098.6800 5068.2651 239.2431 -113353.0974 1173.8137 1.5993 0.0000 35342.1700 -53087.3877 309.6461 -88429.5578 -52907.4686 309.5517 -12301.8610 8.4469 455829.3162 13.9069 18.5703 SMD 2777700 -16.4299 -6.60687 -21.9253 0 0 -164.571 PRESSURE: 2777700 -12167.8 -301.771 366.877 -301.771 -12379.8 63.6483 354.035 51.228 -13284.2 GPRESSURE: 2777700 188.5 -178.401 349.291 -136.488 -59.2285 96.5112 108.105 200.02 -1196.53 PRESSAVG: 2777700 596.297 -107.546 135.313 -107.546 612.432 78.1145 122.4 62.3599 -1158.91 GPRESSAVG: 2777700 594.737 -102.144 127.399 -123.5 604.793 70.0558 126.919 68.124 -1167.75 ENERGY: 2777700 6457.8620 12154.0567 5030.1560 233.1977 -113123.2918 1039.4158 2.0048 0.0000 35051.3095 -53155.2893 307.0978 -88206.5988 -52972.9252 308.4676 -12610.5642 -355.7513 455773.9355 16.6049 10.5924 SMD 2777800 -16.1435 -6.43509 -21.9574 0 0 -153.751 PRESSURE: 2777800 -11440.4 6.34508 191.479 6.34508 -11370.3 -52.6238 179.342 -63.607 -13206.7 GPRESSURE: 2777800 748.686 79.3869 102.178 108.034 762.937 36.7822 -2.94382 70.3646 -920.718 PRESSAVG: 2777800 624.484 -30.2471 134.663 -30.2471 520.23 53.1377 122.694 43.2256 -1130.83 GPRESSAVG: 2777800 628.861 -29.4418 146.417 -26.51 519.853 56.7747 118.938 46.8608 -1136.99 ENERGY: 2777800 6358.5121 12149.8799 5060.7866 233.0846 -113556.4170 1399.1016 1.8589 0.0000 35251.7198 -53101.4735 308.8536 -88353.1933 -52915.5291 309.3061 -12005.8014 196.9684 454651.0768 4.6288 3.9073 SMD 2777900 -16.4275 -6.71037 -21.9771 0 0 -147.257 PRESSURE: 2777900 -11905.2 -83.2383 -243.076 -83.2383 -11685.7 362.03 -258 356.53 -13686.4 GPRESSURE: 2777900 82.8666 -85.7523 -163.787 -72.7161 492.131 235.194 -299.745 262.451 -1484.14 PRESSAVG: 2777900 643.059 22.4107 20.1905 22.4107 577.108 118.114 3.2928 107.436 -1179.94 GPRESSAVG: 2777900 647.577 13.1134 24.7954 26.1487 575.791 114.845 4.61414 103.168 -1173.44 ENERGY: 2777900 6325.0126 12060.5077 5017.7270 253.8485 -113128.0494 1098.4723 2.3474 0.0000 35254.7396 -53115.3943 308.8801 -88370.1339 -52926.0123 309.6040 -12425.7541 -303.0484 455630.5467 13.4097 16.6437 SMD 2778000 -16.5933 -7.20588 -22.1402 0 0 -90.9372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2778000 -11676.2 -275.308 -154.502 -275.308 -11459.2 -68.4259 -163.796 -72.9138 -13770.8 GPRESSURE: 2778000 525.351 -162.725 -214.888 -309.222 563.349 54.6668 -96.8427 193.049 -1405.85 PRESSAVG: 2778000 603.387 -27.7291 73.2082 -27.7291 610.65 114.28 62.5392 110.101 -1251.77 GPRESSAVG: 2778000 607.767 -38.1745 60.3249 -20.7685 608.946 120.612 68.2298 104.862 -1256.24 TIMING: 2778000 CPU: 34833.5, 0.0229553/step Wall: 34833.5, 0.0229553/step, 28.5729 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2778000 6275.7574 12154.6052 5053.1584 222.7753 -113081.5608 1107.4185 1.4611 0.0000 35287.6038 -52978.7811 309.1680 -88266.3848 -52792.9304 308.3623 -12302.0805 -105.7175 455583.0390 -12.5783 -13.1765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2778000 WRITING COORDINATES TO DCD FILE AT STEP 2778000 WRITING COORDINATES TO RESTART FILE AT STEP 2778000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2778000 FINISHED WRITING RESTART VELOCITIES SMD 2778100 -16.2679 -7.33342 -22.1113 0 0 -101.334 PRESSURE: 2778100 -11444 140.276 -5.99334 140.276 -11475.3 332.31 -13.2006 319.627 -13350.1 GPRESSURE: 2778100 581.201 73.7861 87.5821 -10.6236 691.332 334.333 -136.344 358.398 -1122.27 PRESSAVG: 2778100 637.223 68.0525 -10.0106 68.0525 652.833 8.64385 -17.7698 1.41685 -1248.85 GPRESSAVG: 2778100 630.263 74.8083 -1.75759 59.3581 652.561 9.13296 -25.3394 11.7808 -1244.53 ENERGY: 2778100 6285.7274 12135.6415 5074.3195 232.6821 -113333.3078 1130.1873 0.8207 0.0000 35595.0185 -52878.9108 311.8614 -88473.9293 -52690.7269 309.8769 -12089.7924 50.0875 454956.7868 13.7347 12.7662 SMD 2778200 -16.0288 -7.44765 -21.836 0 0 -197.33 PRESSURE: 2778200 -10859.7 73.2514 -115.345 73.2514 -11051.4 26.48 -127.408 18.8401 -12445.5 GPRESSURE: 2778200 1019.89 -80.5657 6.5639 -11.75 933.939 70.3446 -72.4463 55.2295 -687.28 PRESSAVG: 2778200 665.462 104.985 98.6768 104.985 567.513 55.5891 89.0185 42.6789 -1261.86 GPRESSAVG: 2778200 664.864 107.462 98.7414 108.183 564.558 53.7324 99.2286 31.3177 -1258.08 ENERGY: 2778200 6281.6374 12208.5435 5045.9671 260.1130 -113258.4420 1304.6747 1.5603 0.0000 35331.6765 -52824.2695 309.5542 -88155.9460 -52638.8756 310.2773 -11452.2002 422.1833 454792.1949 -9.6278 -9.5537 SMD 2778300 -16.2325 -7.31966 -21.5312 0 0 -303.553 PRESSURE: 2778300 -11160.7 -6.49986 -54.3347 -6.49986 -11569.7 105.236 -64.4936 94.9192 -12686.5 GPRESSURE: 2778300 767.142 38.781 -111.511 -65.1482 294.922 95.8536 -196.489 124.265 -792.571 PRESSAVG: 2778300 659.638 0.632409 42.1838 0.632409 516.727 120.207 33.7243 111.264 -1192.55 GPRESSAVG: 2778300 669.311 2.81061 38.7388 7.6886 523.863 111.465 20.9523 123.135 -1200.63 ENERGY: 2778300 6280.2526 12198.0029 5006.1517 253.7298 -112981.7783 1085.7297 1.2000 0.0000 35266.3213 -52890.3904 308.9816 -88156.7116 -52704.6583 309.7901 -11805.6155 89.8308 455521.3007 -5.3955 -2.4866 SMD 2778400 -16.2635 -6.76087 -21.9887 0 0 -144.97 PRESSURE: 2778400 -11019.3 278.455 -157.809 278.455 -11954.2 145.149 -165.542 135.994 -13099.8 GPRESSURE: 2778400 977.076 -54.0614 27.8932 157.764 154.3 11.1698 -241.686 -71.6201 -1054.85 PRESSAVG: 2778400 729.156 45.1278 -37.0392 45.1278 463.377 10.639 -44.5316 3.40644 -1181.82 GPRESSAVG: 2778400 723.847 45.2974 -35.1894 33.3659 469.978 9.50842 -41.3764 0.620004 -1180.43 ENERGY: 2778400 6349.2087 12335.7999 5022.6227 235.8433 -113356.0931 1219.3088 0.6011 0.0000 35298.9418 -52893.7667 309.2674 -88192.7085 -52708.8848 309.3617 -12024.4387 25.5083 455886.5670 3.5704 4.4644 SMD 2778500 -16.4113 -7.07869 -22.3896 0 0 -6.03916 PRESSURE: 2778500 -12012.3 183.297 175.638 183.297 -12451.5 56.6641 175.834 51.0026 -13699.8 GPRESSURE: 2778500 504.862 11.2123 209.345 -100.631 -39.1918 103.655 79.071 228.848 -1423.25 PRESSAVG: 2778500 777.417 17.3771 -9.06983 17.3771 420.243 65.1527 -13.887 56.1341 -1145.05 GPRESSAVG: 2778500 788.532 13.77 -15.5273 20.6993 420.152 69.6591 -10.1281 52.3642 -1147.65 ENERGY: 2778500 6355.4494 12132.2112 5007.1936 240.8823 -113038.6148 1162.2610 0.3906 0.0000 35132.7812 -53007.4456 307.8116 -88140.2268 -52822.2809 308.6688 -12721.1928 -319.1934 457962.3584 17.5380 20.3450 SMD 2778600 -16.7429 -7.23105 -22.3501 0 0 -20.1109 PRESSURE: 2778600 -12247.9 -300.507 139.644 -300.507 -12604.4 -73.7549 135.998 -84.8981 -14217.9 GPRESSURE: 2778600 171.715 -178.538 150.613 -62.2623 -45.1027 104.094 -73.5102 -130.747 -1952.93 PRESSAVG: 2778600 659.177 -29.7501 -65.3101 -29.7501 351.307 18.2277 -69.8762 9.80559 -1165.18 GPRESSAVG: 2778600 647.169 -11.8425 -48.884 -24.8236 345.847 16.6777 -70.3705 7.50956 -1154.26 ENERGY: 2778600 6452.7484 12168.6623 5037.1470 239.1706 -113029.0696 969.9221 1.5486 0.0000 35164.4305 -52995.4400 308.0889 -88159.8705 -52811.1076 309.0618 -13023.4142 -608.7711 457869.1143 -51.5652 -53.7483 SMD 2778700 -16.7982 -7.12231 -22.3163 0 0 -32.2159 PRESSURE: 2778700 -11855.9 80.5234 153.977 80.5234 -11767.5 137.709 149.716 125.444 -12810.2 GPRESSURE: 2778700 763.454 -27.0437 -80.7838 40.0384 654.982 188.535 -9.99385 137.747 -578.057 PRESSAVG: 2778700 677.475 25.4077 105.508 25.4077 420.832 81.4137 101.177 67.2607 -1065.15 GPRESSAVG: 2778700 673.669 27.5219 99.5352 28.5371 413.303 91.0354 89.0769 68.2719 -1070.13 ENERGY: 2778700 6407.8838 12222.4845 5019.1211 242.1700 -113232.0207 1235.1629 1.5370 0.0000 35136.2168 -52967.4446 307.8417 -88103.6614 -52790.4979 308.4814 -12144.5092 280.1264 457231.8504 11.0535 5.6135 SMD 2778800 -16.3316 -7.01998 -22.5717 0 -0 56.1699 PRESSURE: 2778800 -11620.8 295.609 48.9334 295.609 -11860.3 571.949 37.799 560.599 -13383.3 GPRESSURE: 2778800 804.148 83.0988 76.5676 182.478 521.586 539.964 151.615 465.217 -1079.37 PRESSAVG: 2778800 664.306 170.562 72.0223 170.562 305.447 206.552 68.5889 196.824 -1040.57 GPRESSAVG: 2778800 657.873 150.045 57.9027 156.117 306.387 195.636 81.3012 199.949 -1044.39 ENERGY: 2778800 6350.0723 12240.6436 5033.6657 251.3868 -113333.6464 1341.2775 1.1425 0.0000 35162.8575 -52952.6003 308.0751 -88115.4579 -52767.1784 308.1631 -12288.1598 82.1217 457354.6928 -23.6063 -26.7104 SMD 2778900 -16.2575 -6.85219 -22.149 0 0 -91.0266 PRESSURE: 2778900 -10865.5 -38.8148 174.341 -38.8148 -11399.1 263.481 165.607 257.107 -12823.8 GPRESSURE: 2778900 1048.35 -130.373 250.195 -199.106 506.696 271.503 268.349 353.779 -907.613 PRESSAVG: 2778900 838.668 115.32 135.775 115.32 420.173 154.75 126.639 145.901 -1264.69 GPRESSAVG: 2778900 834.003 115.448 145.302 123.081 423.742 163.818 127.292 146.135 -1262.47 ENERGY: 2778900 6355.7662 12143.0443 5025.3413 240.6423 -113491.7628 1484.7980 0.9137 0.0000 35168.1497 -53073.1073 308.1215 -88241.2570 -52882.2977 308.9913 -11696.1392 215.8109 455406.8255 -1.9495 -1.5747 SMD 2779000 -16.1927 -6.40486 -21.7484 0 0 -230.524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2779000 -10820.7 9.95832 415.677 9.95832 -11891.6 333.783 409.247 326.207 -13336.1 GPRESSURE: 2779000 813.853 -88.1279 331.711 -235.956 225.591 452.708 369.623 216.976 -1165.63 PRESSAVG: 2779000 864.842 79.1812 95.7529 79.1812 409.287 74.7897 89.541 69.2674 -1288.25 GPRESSAVG: 2779000 864.384 86.6266 90.5142 78.9046 421.701 78.4735 85.8082 77.2319 -1291.65 TIMING: 2779000 CPU: 34856.5, 0.0229411/step Wall: 34856.5, 0.0229411/step, 28.549 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2779000 6334.2327 12177.0059 5062.1351 251.3227 -113409.8255 1409.3466 1.0117 0.0000 35141.3877 -53033.3832 307.8870 -88174.7708 -52847.2365 308.8554 -12016.1428 -42.0621 455645.2580 -4.7085 -1.8566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2779000 WRITING COORDINATES TO DCD FILE AT STEP 2779000 WRITING COORDINATES TO RESTART FILE AT STEP 2779000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2779000 FINISHED WRITING RESTART VELOCITIES SMD 2779100 -16.5821 -5.93193 -22.2441 0 0 -58.6903 PRESSURE: 2779100 -11197.8 306.488 108.271 306.488 -11723 338.569 103.866 337.212 -13192.1 GPRESSURE: 2779100 715.081 56.2365 94.0656 163.164 354.682 375.13 140.448 242.449 -1132.6 PRESSAVG: 2779100 698.39 169.334 118.246 169.334 501.935 122.095 111.972 117.874 -1209.76 GPRESSAVG: 2779100 706.232 160.574 117.602 170.832 506.36 123.424 116.103 111.064 -1205.95 ENERGY: 2779100 6355.6950 12164.8562 5018.2087 240.3243 -113228.1816 1210.4969 0.9433 0.0000 35272.2786 -52965.3786 309.0338 -88237.6573 -52784.7556 309.2606 -12037.6313 -20.9446 456263.5773 -3.1453 2.2149 SMD 2779200 -17.1238 -5.12977 -22.3698 0 0 -15.3462 PRESSURE: 2779200 -11034.9 26.6214 263.703 26.6214 -12062.9 239.861 262.447 236.144 -12889.8 GPRESSURE: 2779200 847.411 16.2895 196.853 19.3708 296.929 296.689 216.884 78.5446 -1070.05 PRESSAVG: 2779200 721.591 63.7413 80.5778 63.7413 493.97 66.701 78.4106 65.8024 -1253.97 GPRESSAVG: 2779200 724.681 71.6501 75.9716 63.5053 490.58 71.0266 76.2074 56.8739 -1251.66 ENERGY: 2779200 6402.3901 12117.8612 5025.7667 242.7692 -113372.1860 1234.8576 1.3468 0.0000 35473.5778 -52873.6165 310.7974 -88347.1944 -52691.7512 309.5782 -11995.8558 24.7620 455094.9845 -12.8046 -12.1321 LDB: ============= START OF LOAD BALANCING ============== 34868.7 LDB: ============== END OF LOAD BALANCING =============== 34868.7 SMD 2779300 -17.013 -4.20754 -22.4143 0 0 -0.227291 PRESSURE: 2779300 -11536.2 307.176 -345.411 307.176 -11535.8 -15.0514 -358.07 -30.0393 -13354.7 GPRESSURE: 2779300 818.4 256.342 -135.203 238.543 827.971 -27.7656 -160.442 -102.032 -1066.19 PRESSAVG: 2779300 687.821 130.1 31.823 130.1 520.538 3.65488 25.4599 -6.46715 -1156.24 GPRESSAVG: 2779300 693.596 134.414 38.7971 127.903 512.884 -10.6961 19.9573 6.75961 -1150.01 ENERGY: 2779300 6471.4690 12191.6414 5041.9215 251.4399 -113259.0000 1216.0115 2.2839 0.0000 35210.6309 -52873.6019 308.4936 -88084.2329 -52684.9430 309.5585 -12142.2449 193.3928 455584.5711 17.3720 18.8240 LDB: ============= START OF LOAD BALANCING ============== 34871 LDB: TIME 34871 LOAD: AVG 1.51818 MAX 1.56396 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23544 LDB: TIME 34871 LOAD: AVG 1.51818 MAX 1.56396 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23544 LDB: ============== END OF LOAD BALANCING =============== 34871 SMD 2779400 -16.9067 -4.28836 -22.6447 0 -0 79.4473 PRESSURE: 2779400 -12194.4 57.1994 -148.35 57.1994 -12288.8 -106.319 -164.19 -112.823 -13864.8 GPRESSURE: 2779400 294.911 -74.0069 -140.417 -115.252 165.599 50.0259 14.109 -61.3828 -1567.55 PRESSAVG: 2779400 630.949 22.7256 38.0899 22.7256 582.641 34.5931 21.1013 25.1214 -1149.03 GPRESSAVG: 2779400 632.05 9.03601 39.0046 29.0873 580.002 39.8402 21.4349 24.9241 -1142.06 ENERGY: 2779400 6372.3576 12268.7119 5026.2492 230.2608 -112955.6914 972.1964 3.9053 0.0000 35253.9459 -52828.0643 308.8731 -88082.0102 -52637.5577 309.4086 -12782.6822 -369.0119 455985.6036 21.5203 23.3293 SMD 2779500 -17.1826 -4.70835 -22.5923 0 -0 60.9135 PRESSURE: 2779500 -11813 -249.882 135.258 -249.882 -11683.8 41.7 126.03 48.3709 -13241.2 GPRESSURE: 2779500 750.101 -210.043 131.049 -86.6789 713.211 72.2217 42.1754 50.3334 -1144.6 PRESSAVG: 2779500 630.925 -14.8473 100.742 -14.8473 568.313 9.58887 86.9968 8.31416 -1156.88 GPRESSAVG: 2779500 619.72 -5.19743 101.587 -23.5232 571.181 6.57349 85.5492 7.09105 -1171.99 ENERGY: 2779500 6340.5397 12275.8232 5041.9198 220.9037 -113403.8195 1323.3347 2.1456 0.0000 35342.3050 -52856.8478 309.6473 -88199.1528 -52674.1330 310.3274 -12245.9963 106.2382 454978.7113 14.1183 6.3053 SMD 2779600 -17.2398 -5.00302 -22.3288 0 0 -30.9899 PRESSURE: 2779600 -11650.4 -143.096 359.382 -143.096 -11757.3 310.625 353.244 315.829 -13416.3 GPRESSURE: 2779600 819.964 -128.59 336.824 -22.9455 602.856 197.215 383.761 162.592 -1085.42 PRESSAVG: 2779600 602.222 -78.9304 80.9417 -78.9304 597.555 49.0996 75.864 54.5044 -1294.23 GPRESSAVG: 2779600 606.513 -81.4084 66.6177 -77.9053 594.574 43.8392 82.641 51.1421 -1296.92 ENERGY: 2779600 6301.7386 12232.4359 5072.0485 251.1622 -113532.7210 1358.0806 1.0899 0.0000 35452.6940 -52863.4714 310.6145 -88316.1654 -52678.4981 309.7573 -12274.6619 112.4652 455850.5825 -31.4840 -31.9449 SMD 2779700 -16.9825 -5.09037 -21.9637 0 0 -158.182 PRESSURE: 2779700 -11841.3 249.403 -104.44 249.403 -12225.2 -66.9546 -111.84 -59.16 -13347.1 GPRESSURE: 2779700 370.778 92.1338 -53.257 79.3298 -27.471 -59.3196 19.7764 -289.223 -1298.56 PRESSAVG: 2779700 484.064 -135.256 62.4798 -135.256 561.589 30.6728 54.3788 37.3008 -1069.35 GPRESSAVG: 2779700 485.033 -134.834 76.71 -142.943 565.575 42.4755 46.9505 38.3579 -1069.97 ENERGY: 2779700 6340.5533 12347.0958 5043.3142 238.4855 -113185.7273 1080.6198 1.5006 0.0000 35366.0242 -52768.1339 309.8551 -88134.1581 -52586.6205 310.2299 -12471.1827 -318.4168 456198.7799 -7.8977 -6.4556 SMD 2779800 -17.4334 -5.43006 -22.355 0 0 -22.5684 PRESSURE: 2779800 -11408.8 -16.098 50.9496 -16.098 -11585.1 -135.363 51.1566 -134.566 -13055 GPRESSURE: 2779800 751.472 -135.803 139.205 -153.757 692.19 -26.0286 154.13 -78.7393 -1193.12 PRESSAVG: 2779800 783.173 -119.416 14.0066 -119.416 488.712 54.1337 8.72592 58.5233 -1152.37 GPRESSAVG: 2779800 779.1 -124.956 12.5936 -113.486 488.432 52.5028 1.4218 55.5158 -1147.79 ENERGY: 2779800 6332.6727 12175.7474 5012.9717 247.0174 -113208.4599 1231.7945 0.6552 0.0000 35354.5501 -52853.0510 309.7546 -88207.6010 -52667.7860 310.7951 -12016.2979 83.5138 455562.8395 39.8397 39.9156 SMD 2779900 -16.8768 -5.06835 -22.3413 0 0 -27.6762 PRESSURE: 2779900 -11172.4 76.879 -206.276 76.879 -11589.1 159.707 -204.096 161.989 -12802.1 GPRESSURE: 2779900 815.552 14.0912 -55.1616 -175.694 549.598 6.47336 56.9076 94.2698 -1097.33 PRESSAVG: 2779900 591.848 -123.135 49.6869 -123.135 470.871 27.274 48.2788 29.5843 -1165.56 GPRESSAVG: 2779900 601.367 -122.827 44.5509 -117.939 462.78 34.9084 62.2499 25.2001 -1172.58 ENERGY: 2779900 6364.9469 12335.1603 4976.1687 235.8168 -113323.0774 1294.6918 1.9731 0.0000 35196.7040 -52917.6156 308.3716 -88114.3196 -52742.4568 309.5768 -11854.5380 89.2724 455821.9844 -34.2809 -36.1443 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2780000 -16.9089 -5.31251 -22.2866 0 0 -47.0403 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2780000 -11998.7 0.864123 -99.1348 0.864123 -11669.2 -32.7523 -91.1211 -26.0665 -12931.3 GPRESSURE: 2780000 426.065 -225.98 -46.9405 37.6021 550.671 46.706 130.42 69.0942 -1046.93 PRESSAVG: 2780000 561.549 -59.0767 39.8765 -59.0767 507.461 84.5517 45.8429 92.1106 -1048.47 GPRESSAVG: 2780000 563.033 -50.5732 46.9322 -54.6589 519.805 70.3997 49.1555 98.2691 -1045.93 TIMING: 2780000 CPU: 34879.5, 0.0230049/step Wall: 34879.5, 0.0230049/step, 28.6219 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780000 6334.6180 12269.6907 5022.9832 232.6706 -113507.6481 1282.0774 2.0483 0.0000 35456.0773 -52907.4826 310.6441 -88363.5599 -52728.9639 309.9587 -12199.7586 -23.3972 455887.1939 6.8456 12.3038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2780000 WRITING COORDINATES TO DCD FILE AT STEP 2780000 WRITING COORDINATES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART VELOCITIES SMD 2780100 -17.1811 -5.51859 -22.1943 0 0 -79.4481 PRESSURE: 2780100 -11804 11.8267 -368.228 11.8267 -11567.9 -370.85 -357.621 -365.678 -13304.9 GPRESSURE: 2780100 756.644 -60.8602 -172.154 26.0242 658.937 -143.688 -440.59 -67.6875 -1061.25 PRESSAVG: 2780100 668.175 -101.332 33.5203 -101.332 408.631 -82.1099 42.087 -76.3232 -1020.58 GPRESSAVG: 2780100 673.058 -110.054 36.7457 -96.783 398.107 -83.6799 30.9317 -76.1213 -1021.67 ENERGY: 2780100 6370.3077 12438.2630 5037.2338 267.4709 -113398.4315 1178.2978 0.9905 0.0000 35184.1332 -52921.7346 308.2615 -88105.8678 -52734.8484 310.4713 -12225.5949 118.1112 454974.3286 18.7434 16.4975 SMD 2780200 -17.3172 -5.25548 -22.4856 0 -0 21.4141 PRESSURE: 2780200 -12072.8 244.385 -286.405 244.385 -11601 -362.052 -282.247 -357.674 -13654.7 GPRESSURE: 2780200 581.086 171.855 -71.4725 239.394 500.531 -255.244 17.6861 -392.858 -1458.71 PRESSAVG: 2780200 606.481 -42.3081 -41.2456 -42.3081 534.138 -76.4844 -36.9018 -73.3837 -1085.18 GPRESSAVG: 2780200 600.62 -30.2429 -44.2928 -49.4807 533.543 -72.9903 -30.0125 -79.3182 -1077.54 ENERGY: 2780200 6408.5427 12339.9075 4965.4519 242.3606 -113188.0641 1049.7945 0.6374 0.0000 35276.5957 -52904.7737 309.0716 -88181.3694 -52723.2133 309.6799 -12442.8199 -125.6968 455334.3047 18.4804 18.8753 SMD 2780300 -17.7228 -4.51741 -22.8453 0 -0 146.017 PRESSURE: 2780300 -11533.3 -232.643 16.9122 -232.643 -10858.2 262.477 24.1732 281.859 -12844.8 GPRESSURE: 2780300 965.928 3.9069 89.1926 -9.71703 1033.94 198.573 181.906 222.445 -658.756 PRESSAVG: 2780300 585.059 46.2698 -19.8183 46.2698 667.874 -58.6566 -14.2099 -51.286 -1230.31 GPRESSAVG: 2780300 572.873 39.8782 -28.8939 53.7277 673.951 -55.325 -14.3746 -51.584 -1229.59 ENERGY: 2780300 6336.7650 12232.3846 5005.3190 252.4684 -113577.6473 1319.2533 1.8333 0.0000 35418.0536 -53011.5700 310.3110 -88429.6236 -52829.4311 310.4395 -11745.4647 447.0360 455016.6331 7.5422 5.7436 SMD 2780400 -17.2259 -3.88788 -22.8856 0 -0 159.651 PRESSURE: 2780400 -11726.5 -393.668 -79.7832 -393.668 -11693 -115.646 -73.8299 -99.4344 -13182.2 GPRESSURE: 2780400 929.458 -221.832 -9.05516 -73.4465 493.372 -227.619 34.3937 2.92148 -869.534 PRESSAVG: 2780400 674.832 -28.2471 5.14018 -28.2471 539.311 -18.7282 23.9053 -10.7271 -1237.16 GPRESSAVG: 2780400 671.429 -21.5186 1.80044 -28.6995 540.279 -24.8532 26.9111 2.91805 -1246.83 ENERGY: 2780400 6356.7899 12167.7559 5025.1240 223.9458 -113534.2273 1365.2895 1.3037 0.0000 35326.0067 -53068.0118 309.5045 -88394.0185 -52886.6118 310.6532 -12200.5441 184.4325 454752.6383 -7.6726 -11.7078 SMD 2780500 -16.8508 -4.24779 -22.7964 0 -0 128.314 PRESSURE: 2780500 -11825.7 -336.119 94.5157 -336.119 -11529.5 -69.0999 99.8282 -66.3071 -13218.6 GPRESSURE: 2780500 677.737 22.4845 43.2136 109.562 573.177 14.9366 247.929 11.9454 -1271.91 PRESSAVG: 2780500 728.996 27.3978 79.2707 27.3978 534.112 -12.3702 85.0389 -3.97806 -1246.03 GPRESSAVG: 2780500 737.137 24.1508 90.8894 26.9086 527.233 -5.88511 85.1507 -9.84721 -1241.73 ENERGY: 2780500 6374.2490 12254.5472 5020.2555 238.3646 -113564.9381 1310.5380 0.8758 0.0000 35329.8680 -53036.2400 309.5383 -88366.1080 -52858.8161 309.7827 -12191.2622 -7.0001 456058.5914 5.6918 7.5481 SMD 2780600 -16.9236 -5.47214 -22.4331 0 -0 1.76052 PRESSURE: 2780600 -11603.7 -132.699 -206.867 -132.699 -11488.9 -418.803 -201.112 -416.956 -13403.4 GPRESSURE: 2780600 464.21 -2.12522 -234.302 138.267 464.22 -261.989 -189.774 -212.47 -1224 PRESSAVG: 2780600 630.882 -60.5926 -49.2841 -60.5926 527.382 -56.4061 -45.1277 -56.7043 -1167.18 GPRESSAVG: 2780600 627.239 -56.8159 -48.4251 -69.3456 530.931 -71.1768 -48.3473 -56.7097 -1163.72 ENERGY: 2780600 6265.2859 12259.0724 5053.4981 286.0015 -113152.7132 937.2606 0.5606 0.0000 35210.6640 -53140.3701 308.4939 -88351.0341 -52949.1986 308.3990 -12165.3413 -98.5220 457360.0469 -2.9712 -1.8485 SMD 2780700 -16.5221 -6.60544 -21.8189 0 0 -211.962 PRESSURE: 2780700 -11483.7 19.6176 205.732 19.6176 -11588.4 46.5512 214.938 47.0041 -13167.3 GPRESSURE: 2780700 709.167 -7.82407 70.9439 82.7791 669.238 -57.966 185.783 -26.1717 -962.511 PRESSAVG: 2780700 593.034 92.8802 1.21524 92.8802 487.954 -77.2367 7.35277 -74.1231 -1132.72 GPRESSAVG: 2780700 594.125 90.9254 -3.47643 93.5194 492.372 -71.2913 18.895 -77.1454 -1133.38 ENERGY: 2780700 6399.4968 12226.7032 4965.9354 241.0435 -113544.3738 1272.9293 1.6757 0.0000 35309.2702 -53127.3196 309.3579 -88436.5899 -52940.9695 307.9881 -12079.8277 138.6317 456539.2052 -17.2442 -15.6264 SMD 2780800 -16.354 -7.30338 -21.683 0 0 -259.498 PRESSURE: 2780800 -11658.3 361.481 80.3488 361.481 -11995.6 87.8101 94.2758 93.0757 -13563.4 GPRESSURE: 2780800 351.354 259.213 70.7389 315.675 117.908 37.1393 -97.0336 65.5649 -1388.83 PRESSAVG: 2780800 653.979 19.6546 70.0585 19.6546 511.156 -113.485 82.1939 -108.648 -1189.12 GPRESSAVG: 2780800 658.506 23.1891 70.4696 13.4888 508.347 -103.751 67.0429 -117.561 -1190.87 ENERGY: 2780800 6306.7450 12316.4043 5013.0523 249.5732 -113425.0063 1195.1621 2.7345 0.0000 35169.6360 -53171.6989 308.1345 -88341.3349 -52987.6957 308.7248 -12405.7625 -306.5227 456911.8086 -7.9942 -8.0070 SMD 2780900 -16.3893 -7.29031 -22.1939 0 0 -82.3637 PRESSURE: 2780900 -11178.2 -127.237 -99.7073 -127.237 -11498.3 105.998 -86.6174 109.513 -13173.9 GPRESSURE: 2780900 865.731 -50.0036 -113.385 62.9711 598.85 151.43 83.9102 88.4944 -1157.29 PRESSAVG: 2780900 692.478 -41.5737 16.6151 -41.5737 387.215 81.8616 29.465 84.3191 -1151.22 GPRESSAVG: 2780900 682.555 -47.9509 20.4931 -30.4019 389.211 83.4948 40.9822 96.4817 -1142.2 ENERGY: 2780900 6217.7374 12207.8323 5031.5540 256.6881 -113359.1716 1423.2293 1.8442 0.0000 35130.3310 -53089.9553 307.7901 -88220.2862 -52903.0610 308.5936 -11950.1540 102.4309 457486.2398 -23.8422 -23.4774 SMD 2781000 -16.3142 -7.02719 -22.5173 0 -0 29.6399 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2781000 -11584.1 -248.035 -149.457 -248.035 -11887.4 23.3384 -139.034 15.262 -13221.5 GPRESSURE: 2781000 651.221 -186.96 -214.368 -205.462 289.16 55.6392 29.0252 69.0534 -1279.22 PRESSAVG: 2781000 612.355 -84.8894 49.3102 -84.8894 452.224 9.4433 59.3733 4.71999 -1120.49 GPRESSAVG: 2781000 618.633 -88.7654 43.7508 -82.8944 449.505 2.87068 53.7813 12.5708 -1127.28 TIMING: 2781000 CPU: 34902.4, 0.0229671/step Wall: 34902.4, 0.0229671/step, 28.5685 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2781000 6387.5011 12287.0841 5014.9009 234.3722 -113389.4025 1297.3305 1.2000 0.0000 35106.3075 -53060.7062 307.5796 -88167.0137 -52883.0192 308.9744 -12230.9971 -112.9455 457082.7961 -18.6363 -19.7124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2781000 WRITING COORDINATES TO DCD FILE AT STEP 2781000 WRITING COORDINATES TO RESTART FILE AT STEP 2781000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2781000 FINISHED WRITING RESTART VELOCITIES SMD 2781100 -16.0508 -7.48166 -22.0946 0 0 -117.561 PRESSURE: 2781100 -11090.1 40.3493 248.956 40.3493 -11986.4 -213.572 257.98 -224.911 -12966.8 GPRESSURE: 2781100 895.5 -92.4576 127.067 20.4461 133.876 -3.93008 0.154732 -227.478 -999.489 PRESSAVG: 2781100 686.733 -67.8238 24.1507 -67.8238 373.355 -64.625 30.6959 -74.3198 -1011.65 GPRESSAVG: 2781100 690.587 -72.2769 26.6659 -79.3554 370.881 -62.1428 28.3333 -75.3572 -1017.94 ENERGY: 2781100 6257.9631 12369.4217 5078.5319 267.0630 -113499.0929 1108.3721 0.7001 0.0000 35325.9004 -53091.1406 309.5036 -88417.0410 -52908.1241 309.5426 -12014.4383 9.9624 456731.1661 16.1475 14.5095 SMD 2781200 -15.9481 -6.89929 -21.5393 0 0 -310.799 PRESSURE: 2781200 -11726 -362.533 219.527 -362.533 -11867.8 -296.828 232.952 -291.176 -12952.8 GPRESSURE: 2781200 406.452 -173.634 -111.153 -132.199 263.696 -239.314 148.83 -126.221 -1231.81 PRESSAVG: 2781200 600.826 -62.3947 112.435 -62.3947 445.152 -58.9515 124.459 -59.4983 -1054.65 GPRESSAVG: 2781200 594.186 -56.5842 112.192 -62.018 447.488 -64.718 124.475 -56.4871 -1052.78 ENERGY: 2781200 6300.5192 12346.8993 5042.0778 238.6722 -113645.7240 1214.6441 1.1124 0.0000 35321.7336 -53180.0654 309.4671 -88501.7990 -52989.2705 309.0402 -12182.2436 -187.2221 456665.0692 -2.8914 -3.7036 SMD 2781300 -16.1074 -5.77648 -22.0235 0 0 -142.959 PRESSURE: 2781300 -11851.3 181.28 262.914 181.28 -11055.5 7.12412 278.851 6.95443 -13080.4 GPRESSURE: 2781300 601.592 197.337 100.738 248.26 1146.75 112.489 55.7132 107.742 -729.656 PRESSAVG: 2781300 450.112 -2.10862 156.365 -2.10862 546.954 -77.7882 172.13 -71.8294 -1066.68 GPRESSAVG: 2781300 464.001 0.621377 153.502 1.1613 545.471 -79.2197 172.139 -75.1223 -1060.72 ENERGY: 2781300 6319.3939 12232.3353 5018.9044 247.9416 -113275.5083 1174.9707 1.6605 0.0000 35098.5778 -53181.7240 307.5119 -88280.3018 -52994.5443 307.8562 -11995.7158 339.5617 456905.3209 -23.2041 -17.0841 SMD 2781400 -16.642 -5.21233 -22.4729 0 -0 12.8345 PRESSURE: 2781400 -11776.9 -213.872 323.747 -213.872 -11856.9 -222.577 329.743 -229.272 -13152.2 GPRESSURE: 2781400 366.456 -275.71 169.805 -195.297 480.551 -27.8002 256.151 14.1025 -1074.58 PRESSAVG: 2781400 543.139 -21.8535 165.875 -21.8535 431.974 35.6928 175.897 31.3138 -978.246 GPRESSAVG: 2781400 545.341 -25.871 169.019 -20.3059 430.068 35.0845 173.757 26.5206 -982.677 ENERGY: 2781400 6247.4298 12224.0208 5011.3454 248.8647 -113491.0118 1179.2506 1.6447 0.0000 35460.4862 -53117.9695 310.6827 -88578.4557 -52931.5965 309.3272 -12261.9888 -75.8582 456812.3248 -1.0447 -2.4227 SMD 2781500 -17.0654 -4.54755 -22.9043 0 -0 162.325 PRESSURE: 2781500 -11855.6 316.238 -14.3838 316.238 -12306.5 385.18 -12.5976 384.333 -13514 GPRESSURE: 2781500 138.086 181.09 19.0253 196.195 13.0903 470.193 -51.1804 267.302 -1310.18 PRESSAVG: 2781500 627.899 61.5904 -16.2525 61.5904 386.434 29.6255 -14.1909 24.2661 -988.555 GPRESSAVG: 2781500 612.579 54.1461 -14.9176 59.411 391.665 39.3116 -9.57942 9.09212 -987.364 ENERGY: 2781500 6407.0186 12256.4118 5057.7596 248.2136 -113473.0896 1160.7655 1.8226 0.0000 35233.9100 -53107.1878 308.6976 -88341.0978 -52925.2034 309.9297 -12558.6961 -386.3331 457308.5951 8.5926 5.6265 SMD 2781600 -17.4682 -4.8285 -22.5044 0 -0 23.0754 PRESSURE: 2781600 -11685.9 -188.434 96.5497 -188.434 -11857.5 -115.132 98.0971 -113.012 -13638.8 GPRESSURE: 2781600 716.086 -156.753 29.3877 4.877 576.729 -179.691 182.708 53.4888 -1275.93 PRESSAVG: 2781600 674.364 -96.212 65.3106 -96.212 412.15 29.9954 68.1569 35.2124 -1036.93 GPRESSAVG: 2781600 679.155 -89.9624 61.8106 -88.3845 410.235 28.8271 66.5513 49.5306 -1039.24 ENERGY: 2781600 6281.7580 12318.3505 5006.4978 232.1375 -113443.7617 1066.5852 0.8728 0.0000 35365.5469 -53172.0131 309.8509 -88537.5600 -52985.2676 309.0162 -12394.0605 5.6284 456284.0409 16.5265 16.7158 SMD 2781700 -17.2808 -5.22176 -22.1051 0 0 -116.008 PRESSURE: 2781700 -11585.9 -291.962 -94.7753 -291.962 -11949.5 -233.241 -89.0417 -235.339 -13061.7 GPRESSURE: 2781700 753.967 -98.6764 71.1575 -144.618 448.033 -75.9201 102.056 -101.239 -962.636 PRESSAVG: 2781700 587.203 -110.129 14.6093 -110.129 445.057 -57.893 17.4411 -61.8039 -1067.63 GPRESSAVG: 2781700 588.982 -110.124 14.7305 -121.272 435.53 -62.6984 14.3785 -66.3358 -1063.68 ENERGY: 2781700 6428.3052 12270.3985 5016.1981 244.9730 -113348.6934 1123.7683 1.1570 0.0000 35155.0730 -53108.8203 308.0069 -88263.8933 -52924.4835 309.1838 -12199.0437 79.7880 455520.7786 -11.7889 -13.0556 SMD 2781800 -17.5803 -5.65526 -22.2385 0 0 -70.0135 PRESSURE: 2781800 -11470.7 272.818 85.1793 272.818 -11404.7 -432.605 97.4101 -436.53 -13045.3 GPRESSURE: 2781800 731.747 158.086 156.099 233.15 934.253 -216.001 156.279 -184.779 -1062.65 PRESSAVG: 2781800 731.076 -62.7766 77.1977 -62.7766 448.881 -15.5174 87.0945 -19.5537 -1235.63 GPRESSAVG: 2781800 722.679 -59.7179 81.3693 -67.2719 454.414 -16.8853 82.9946 -14.6249 -1239.42 ENERGY: 2781800 6336.5818 12438.2567 4969.3619 248.3325 -113259.9305 1120.2811 1.0183 0.0000 35068.4211 -53077.6772 307.2477 -88146.0983 -52892.4843 309.1149 -11973.5675 201.1172 454986.5135 -18.5580 -20.7766 SMD 2781900 -17.7166 -5.43326 -22.0675 0 0 -129.763 PRESSURE: 2781900 -11546.6 193.209 51.1927 193.209 -11780.6 91.962 70.8127 93.9534 -13581.3 GPRESSURE: 2781900 376.159 175.894 -18.2366 158.063 356.563 144.976 165.137 223.578 -1607.33 PRESSAVG: 2781900 637.106 25.9306 -38.6083 25.9306 583.937 -110.119 -24.4803 -108.47 -1114 GPRESSAVG: 2781900 631.614 27.4367 -41.803 35.5709 583.758 -104.589 -19.3749 -105.348 -1113.81 ENERGY: 2781900 6366.1135 12283.6784 5044.8100 246.2749 -113021.0028 929.5719 1.8618 0.0000 35120.7877 -53027.9046 307.7065 -88148.6922 -52845.1588 309.4373 -12302.8429 -291.5372 455558.2133 35.6809 33.8534 SMD 2782000 -17.5791 -5.08558 -22.3547 0 0 -30.3165 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2782000 -10848.9 236.074 74.6516 236.074 -11043 95.1004 88.2321 99.1539 -12996.8 GPRESSURE: 2782000 1019.93 -135.376 -90.9546 99.2579 1127.01 38.557 91.6301 140.074 -1131.88 PRESSAVG: 2782000 662.177 49.6308 88.6363 49.6308 439.251 -54.6288 103.304 -48.6618 -1102.27 GPRESSAVG: 2782000 664.198 47.1326 86.9952 50.545 443.186 -59.2443 110.038 -53.8644 -1100.23 TIMING: 2782000 CPU: 34925.4, 0.0229664/step Wall: 34925.4, 0.0229664/step, 28.5613 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2782000 6375.0818 12352.5931 5037.1094 243.5561 -113599.3707 1360.4734 2.6530 0.0000 35215.8365 -53012.0674 308.5393 -88227.9039 -52829.1339 309.2260 -11629.5688 338.3560 455491.9659 -0.2798 2.3832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2782000 WRITING COORDINATES TO DCD FILE AT STEP 2782000 WRITING COORDINATES TO RESTART FILE AT STEP 2782000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2782000 FINISHED WRITING RESTART VELOCITIES SMD 2782100 -17.4533 -4.79997 -22.4883 0 -0 15.7311 PRESSURE: 2782100 -11026.7 -104.277 214.479 -104.277 -12030.4 -326.109 218.934 -330.155 -13173.7 GPRESSURE: 2782100 1067.98 -93.7466 148.618 160.851 769.386 -386.192 -21.6086 -74.8282 -890.546 PRESSAVG: 2782100 696.969 142.918 110.279 142.918 466.852 -57.477 121.05 -56.6499 -1157.38 GPRESSAVG: 2782100 705.707 141.621 108.202 142.736 468.061 -64.8408 111.935 -62.3717 -1159.02 ENERGY: 2782100 6591.6176 12291.5541 5049.4992 253.8616 -113493.8141 1272.0320 2.0167 0.0000 35014.6547 -53018.5783 306.7766 -88033.2331 -52835.4044 309.8700 -12076.9577 315.6054 455850.2558 2.1463 4.9156 SMD 2782200 -16.9043 -4.70582 -22.4075 0 0 -12.6689 PRESSURE: 2782200 -11999.9 80.7872 391.402 80.7872 -12729.5 -3.45529 386.601 -4.95753 -13676.1 GPRESSURE: 2782200 153.144 79.8155 304.349 33.3403 18.6061 175.4 263.618 133.669 -1521.81 PRESSAVG: 2782200 577.797 18.5581 199.926 18.5581 477.659 -39.3885 200.272 -41.3973 -1077.56 GPRESSAVG: 2782200 582.311 31.5699 199.909 22.1989 473.295 -20.539 205.607 -45.2135 -1078.92 ENERGY: 2782200 6478.3366 12195.8389 5033.3505 252.8246 -113311.1627 990.8584 1.2354 0.0000 35349.5996 -53009.1186 309.7112 -88358.7182 -52825.6078 309.7723 -12801.8325 -450.0198 456795.6585 -7.3674 -7.7706 SMD 2782300 -17.143 -4.44672 -22.5181 0 -0 25.398 PRESSURE: 2782300 -11172.8 54.4653 385.063 54.4653 -11768 -581.23 387.069 -581.161 -13215.8 GPRESSURE: 2782300 724.965 80.6756 239.59 -58.7432 646.874 -373.018 387.215 -301.053 -1285.53 PRESSAVG: 2782300 671.431 116.972 165.218 116.972 462.7 -37.9717 161.134 -36.8012 -1151.57 GPRESSAVG: 2782300 664.013 102.392 168.257 118.212 454.986 -49.4123 150.088 -18.4751 -1152.26 ENERGY: 2782300 6345.8823 12325.4014 5002.1189 234.8251 -113223.9540 1203.9184 0.8339 0.0000 35096.8428 -53014.1311 307.4967 -88110.9739 -52825.6773 308.5654 -12052.1833 28.7685 456909.4884 -5.8145 -11.0874 SMD 2782400 -16.7711 -4.68451 -22.3085 0 0 -47.7547 PRESSURE: 2782400 -11723.5 150.097 484.232 150.097 -12107.2 -155.075 488.26 -152.047 -13635.2 GPRESSURE: 2782400 270.412 221.255 399.329 213.851 316.645 -109.805 283.732 -26.5666 -1534.93 PRESSAVG: 2782400 528.219 -10.9661 195.097 -10.9661 554.641 -185.05 198.094 -183.345 -1094.98 GPRESSAVG: 2782400 521.795 -4.73654 195.129 -17.4051 563.355 -180.265 203.193 -199.199 -1097.95 ENERGY: 2782400 6403.5773 12259.2642 5009.6787 239.9519 -113108.0759 1050.8339 0.5465 0.0000 35058.1427 -53086.0806 307.1576 -88144.2233 -52902.8492 309.2549 -12488.6317 -315.9557 457104.9366 -4.0388 -4.2666 SMD 2782500 -17 -5.1272 -22.2399 0 0 -71.939 PRESSURE: 2782500 -11028.4 -252.973 299.841 -252.973 -11848.8 -199.05 303.132 -194.377 -13197.5 GPRESSURE: 2782500 928.571 -94.3243 224.789 -10.4083 293.932 -76.8952 264.607 -5.50306 -1169.48 PRESSAVG: 2782500 518.322 88.9557 217.232 88.9557 469.802 -49.018 223.418 -41.4411 -1117.84 GPRESSAVG: 2782500 534.539 87.5141 221.317 89.7946 464.599 -57.0219 223.822 -33.6439 -1111.94 ENERGY: 2782500 6393.7806 12157.1336 4966.5833 237.2922 -113412.6218 1249.6466 1.1688 0.0000 35254.3943 -53152.6223 308.8771 -88407.0167 -52957.1478 308.4948 -12024.9017 17.6758 455383.7566 -43.2378 -37.5990 SMD 2782600 -17.327 -5.31664 -22.4339 0 0 -4.90322 PRESSURE: 2782600 -11449.1 239.261 25.8771 239.261 -11817.2 -165.115 33.1142 -160.191 -12550.9 GPRESSURE: 2782600 370.281 294.907 -58.6535 164.308 279.571 64.5267 -148.954 -89.0938 -930.412 PRESSAVG: 2782600 599.002 58.4372 129.364 58.4372 398.343 -53.8548 139.027 -47.5448 -989.489 GPRESSAVG: 2782600 601.101 67.5241 131.02 55.2618 400.444 -60.5711 138.867 -36.497 -998.89 ENERGY: 2782600 6437.0593 12150.5199 4973.3468 243.7558 -113050.1133 1098.9183 1.7680 0.0000 35046.2916 -53098.4537 307.0538 -88144.7453 -52911.6022 308.5661 -11939.0712 -93.5201 456417.2750 2.6189 0.8851 SMD 2782700 -17.8876 -5.05904 -22.7298 0 -0 97.5519 PRESSURE: 2782700 -11677 -194.338 544.331 -194.338 -12057 4.61909 554.072 9.43526 -12931.7 GPRESSURE: 2782700 532.498 -58.5606 234.167 -44.7496 270.878 167.867 261.417 64.5062 -1003.14 PRESSAVG: 2782700 642.056 4.25926 114.75 4.25926 477.092 -100.905 122.929 -93.7568 -1052.55 GPRESSAVG: 2782700 636.021 -2.34225 109.841 4.55832 484.035 -96.0194 114.837 -107.888 -1044.14 ENERGY: 2782700 6332.7751 12169.8460 5037.9958 247.2468 -113489.0127 1229.4423 1.6606 0.0000 35327.7589 -53142.2871 309.5199 -88470.0460 -52955.1932 308.8300 -12221.9334 -66.5874 455827.3127 22.1997 25.3055 SMD 2782800 -17.9989 -4.7685 -22.8518 0 -0 139.574 PRESSURE: 2782800 -11819.1 -358.055 85.0183 -358.055 -10888.1 -459.949 90.6763 -457.273 -12608.5 GPRESSURE: 2782800 797.119 -48.3277 8.83108 97.1891 1075.62 -338.349 19.193 -194.179 -545.816 PRESSAVG: 2782800 558.627 15.4708 73.9842 15.4708 433.241 4.40007 81.8461 7.82275 -958.594 GPRESSAVG: 2782800 559.685 18.0346 81.1067 18.4862 427.125 4.53572 91.5082 -0.108126 -954.325 ENERGY: 2782800 6385.4718 12214.7018 4971.1547 240.0422 -113582.4937 1333.9554 1.2447 0.0000 35339.3382 -53096.5850 309.6213 -88435.9231 -52919.2068 309.2567 -11771.9198 442.3091 455747.3196 11.0916 10.8285 SMD 2782900 -17.6565 -4.98981 -22.6852 0 -0 81.3668 PRESSURE: 2782900 -12871.8 -263.894 419.476 -263.894 -12045.7 -410.82 420.74 -421.373 -13976 GPRESSURE: 2782900 -136.933 18.3247 396.474 84.2516 181.166 -219.935 314.056 -378.283 -1819.67 PRESSAVG: 2782900 534.632 40.0517 71.77 40.0517 535.563 -114.363 73.8008 -115.135 -963.871 GPRESSAVG: 2782900 536.156 33.0382 72.7168 41.2315 537.683 -88.24 72.8384 -131.863 -976.425 ENERGY: 2782900 6447.7276 12114.5479 4959.6942 256.1805 -113065.2458 946.9831 1.5983 0.0000 35213.3304 -53125.1838 308.5173 -88338.5142 -52930.7908 309.4951 -12964.4878 -591.8109 457432.0659 35.4411 32.4714 SMD 2783000 -17.0495 -5.23269 -22.7032 0 -0 87.2606 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2783000 -11963.7 236.488 186.371 236.488 -11737.8 -185.369 183.334 -197.628 -12882.9 GPRESSURE: 2783000 805.459 314.32 44.6718 191.851 589.723 -534.791 57.7292 -35.6815 -1212.74 PRESSAVG: 2783000 577.158 -55.2418 63.5829 -55.2418 530.564 -52.7353 61.9154 -64.0435 -1142.16 GPRESSAVG: 2783000 573.029 -55.5065 67.4484 -57.4467 536.033 -83.9889 66.082 -35.9794 -1144.72 TIMING: 2783000 CPU: 34948.4, 0.0229869/step Wall: 34948.4, 0.0229869/step, 28.5804 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2783000 6420.3044 12234.0959 5058.6273 259.6001 -113633.3479 1323.2656 1.1464 0.0000 35285.8470 -53050.4613 309.1526 -88336.3083 -52863.9852 309.3802 -12194.7813 60.8125 456366.0647 -11.4794 -11.8863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2783000 WRITING COORDINATES TO DCD FILE AT STEP 2783000 WRITING COORDINATES TO RESTART FILE AT STEP 2783000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2783000 FINISHED WRITING RESTART VELOCITIES SMD 2783100 -16.7993 -5.20073 -22.5767 0 -0 42.9873 PRESSURE: 2783100 -11522.4 59.9353 116.826 59.9353 -11762.5 -235.289 108.389 -248.253 -12647.6 GPRESSURE: 2783100 751.424 88.9799 190.925 0.297657 776.174 -279.007 -31.5406 -59.0718 -947.641 PRESSAVG: 2783100 653.229 44.2643 33.2744 44.2643 427.192 -130.061 25.2442 -141.673 -1018.67 GPRESSAVG: 2783100 656.839 43.4286 23.903 38.1383 412.478 -123.782 27.2559 -147.368 -1012.2 ENERGY: 2783100 6403.4102 12080.3965 5041.5996 250.0043 -113345.9603 1340.6052 1.5755 0.0000 35127.5555 -53100.8136 307.7658 -88228.3691 -52917.8192 309.0281 -11977.4915 193.3190 457232.0684 20.5831 19.0393 SMD 2783200 -17.2652 -5.35299 -22.623 0 -0 58.7011 PRESSURE: 2783200 -10889.4 106.904 -159.576 106.904 -11596.8 -278.789 -162.879 -289.658 -12863.5 GPRESSURE: 2783200 1021.75 68.7809 -14.9336 11.227 633.803 -355.697 17.7482 -252.085 -860.58 PRESSAVG: 2783200 603.293 122.457 50.4154 122.457 402.213 -131.771 44.3572 -140.689 -1012.65 GPRESSAVG: 2783200 587.444 116.353 53.13 135.762 411.064 -127.623 38.2181 -131.967 -1012.98 ENERGY: 2783200 6432.4470 12214.2154 4996.9634 252.6233 -113623.8004 1389.9022 1.6514 0.0000 35269.5037 -53066.4940 309.0095 -88335.9977 -52890.5844 309.0352 -11783.2099 264.9923 456425.2862 -2.3832 -4.8229 LDB: ============= START OF LOAD BALANCING ============== 34960.6 LDB: ============== END OF LOAD BALANCING =============== 34960.6 SMD 2783300 -17.6367 -5.64927 -22.8851 0 -0 149.408 PRESSURE: 2783300 -11339.7 177.591 -104.653 177.591 -11196.8 -498.812 -103.398 -507.92 -12124 GPRESSURE: 2783300 720.238 192.246 -95.6546 85.9604 796.34 -347.416 -79.8718 -246.895 -349.355 PRESSAVG: 2783300 555.201 85.7442 65.7414 85.7442 432.923 -141.255 64.537 -155.054 -1015.65 GPRESSAVG: 2783300 570.407 92.5579 63.715 66.4176 429.59 -150.492 72.5204 -150.155 -1015.46 ENERGY: 2783300 6419.3640 12197.0938 5002.6856 243.3036 -113751.3951 1462.9009 2.4166 0.0000 35365.9269 -53057.7038 309.8543 -88423.6307 -52874.1282 309.5606 -11553.5109 389.0743 456677.6266 -9.1758 -5.1557 LDB: ============= START OF LOAD BALANCING ============== 34962.9 LDB: TIME 34962.9 LOAD: AVG 1.51105 MAX 1.53368 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23117 LDB: TIME 34962.9 LOAD: AVG 1.51105 MAX 1.53368 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23117 LDB: ============== END OF LOAD BALANCING =============== 34962.9 SMD 2783400 -17.7233 -5.66562 -22.6045 0 -0 51.5979 PRESSURE: 2783400 -11832.4 -95.3365 -146.379 -95.3365 -11635.4 -582.071 -141.475 -592.824 -12718.4 GPRESSURE: 2783400 473.577 -281.13 -191.584 -142.255 570.836 -386.447 -122.227 -476.587 -934.989 PRESSAVG: 2783400 567.628 93.5702 -15.0503 93.5702 382.054 -234.355 -12.0422 -244.84 -898.187 GPRESSAVG: 2783400 568.579 100.197 -21.3736 98.803 398.083 -213.816 -15.786 -264.466 -894.895 ENERGY: 2783400 6330.6356 12323.3874 5035.2881 239.0043 -113317.5451 1162.8351 2.2407 0.0000 35152.4748 -53071.6790 307.9841 -88224.1538 -52882.9463 308.5457 -12062.0455 36.4748 458166.2122 17.1651 23.9221 SMD 2783500 -17.9332 -5.73364 -22.4549 0 0 -0.714249 PRESSURE: 2783500 -11678.5 -78.2698 404.222 -78.2698 -11943.9 -347.479 414.27 -358.013 -13371.1 GPRESSURE: 2783500 865.026 -35.5664 513.406 37.5545 409.228 -340.047 344.669 -372.043 -1226.59 PRESSAVG: 2783500 544.252 124.183 28.0432 124.183 440.424 -110.982 35.7183 -119.853 -988.745 GPRESSAVG: 2783500 537.308 115.558 28.2666 130.474 435.05 -122.102 33.054 -114.853 -985.473 ENERGY: 2783500 6407.0588 12142.1081 5004.1381 244.8576 -113428.7848 1248.8864 2.3002 0.0000 35309.0116 -53070.4240 309.3556 -88379.4356 -52878.2407 308.3760 -12331.1709 15.8874 457574.4261 -1.3568 -4.3718 SMD 2783600 -17.9264 -5.77182 -22.3097 0 0 -51.5074 PRESSURE: 2783600 -11587.3 -164.59 188.924 -164.59 -11722.5 -118.319 200.833 -125.814 -12595.5 GPRESSURE: 2783600 1073.13 -79.9643 -17.5727 -27.4541 716.729 -92.5822 113.95 -59.2979 -733.948 PRESSAVG: 2783600 599.295 25.161 126.262 25.161 445.663 -141.508 131.875 -151.244 -956.549 GPRESSAVG: 2783600 602.66 27.5333 124.449 38.1373 432.716 -144.547 131.345 -140.307 -954.804 ENERGY: 2783600 6394.0441 12205.2060 4961.4644 257.2136 -113387.1915 1275.6800 1.5602 0.0000 35218.4867 -53073.5365 308.5625 -88292.0233 -52897.5780 309.6681 -11968.4387 351.9708 456354.2033 29.4698 26.8572 SMD 2783700 -17.5089 -5.52456 -22.5325 0 -0 25.5381 PRESSURE: 2783700 -11743.1 40.7301 -209.698 40.7301 -12292.9 -324.892 -202.456 -331.366 -13178.9 GPRESSURE: 2783700 586.258 27.5619 -266.701 48.4949 104.645 -234.824 -140.458 -65.7937 -1365.28 PRESSAVG: 2783700 616.177 97.6069 41.1567 97.6069 442.984 -50.9942 51.8776 -58.5039 -1069.5 GPRESSAVG: 2783700 611.264 103.905 49.0196 76.0156 453.505 -41.8715 44.2383 -57.5647 -1075.53 ENERGY: 2783700 6421.3049 12200.0892 5034.9037 256.5603 -113628.4106 1483.4042 1.8574 0.0000 35115.9304 -53114.3608 307.6639 -88230.2911 -52925.7314 309.7665 -12404.9443 -224.7927 456259.8283 -3.4464 -3.5860 SMD 2783800 -17.2405 -5.28631 -22.8507 0 -0 135.71 PRESSURE: 2783800 -11998.2 -25.7551 -88.3719 -25.7551 -12026.9 -325.616 -87.402 -324.028 -13435.5 GPRESSURE: 2783800 220.188 -75.1349 -148.755 117.586 303.976 -48.8228 -10.7052 -82.3511 -1473.88 PRESSAVG: 2783800 639.879 52.6489 55.5308 52.6489 420.651 -157.664 58.7186 -157.391 -1150.03 GPRESSAVG: 2783800 641.863 48.045 54.4025 50.8862 423.946 -162.672 65.8012 -158.603 -1153.17 ENERGY: 2783800 6462.3134 12361.8909 4966.3988 252.5724 -113407.8361 1105.2177 2.8113 0.0000 35244.3286 -53012.3030 308.7889 -88256.6316 -52820.8110 309.2204 -12486.8744 -316.5708 457470.9657 -29.8329 -29.1199 SMD 2783900 -17.3433 -5.09964 -22.7016 0 -0 83.578 PRESSURE: 2783900 -11143.1 159.658 -207.456 159.658 -11594.9 -366.603 -201.785 -362.788 -13000 GPRESSURE: 2783900 1138.43 11.91 -64.1817 154.305 543.638 4.03863 -126 -224.471 -1051.86 PRESSAVG: 2783900 703.299 49.2587 -33.7524 49.2587 381.563 -27.0136 -31.7995 -23.9681 -1087.53 GPRESSAVG: 2783900 702.66 51.4025 -37.0705 57.9844 377.332 -24.1195 -27.9529 -27.3043 -1084.27 ENERGY: 2783900 6396.7163 12270.7964 5012.3727 260.7255 -113260.2940 1187.8692 3.0477 0.0000 35219.0443 -52909.7219 308.5674 -88128.7662 -52722.4980 309.5344 -11912.6969 210.0722 456987.7096 -0.8907 -1.4248 SMD 2784000 -17.277 -4.91257 -22.4579 0 0 -1.43038 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2784000 -11210.3 275.112 84.3384 275.112 -11880.7 -319.567 86.8171 -319.571 -13001 GPRESSURE: 2784000 659.375 289.212 198.092 83.7499 335.334 -205.61 108.239 -194.262 -1022.92 PRESSAVG: 2784000 684.319 67.7684 46.7879 67.7684 316.518 -96.4517 48.7489 -94.4713 -1044.01 GPRESSAVG: 2784000 682.837 69.697 49.6344 57.2738 312.788 -101.991 46.3723 -94.443 -1041.65 TIMING: 2784000 CPU: 34971.5, 0.0230703/step Wall: 34971.5, 0.0230703/step, 28.6777 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2784000 6420.0799 12222.0442 5030.8508 261.3635 -113449.0516 1077.8624 1.8969 0.0000 35434.7704 -53000.1835 310.4574 -88434.9539 -52809.5452 309.9274 -12030.6379 -9.4045 456232.0980 -14.3920 -15.3411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2784000 WRITING COORDINATES TO DCD FILE AT STEP 2784000 WRITING COORDINATES TO RESTART FILE AT STEP 2784000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2784000 FINISHED WRITING RESTART VELOCITIES SMD 2784100 -17.6032 -5.20956 -22.5426 0 -0 27.6498 PRESSURE: 2784100 -11901.2 23.8454 144.974 23.8454 -12197.9 -207.209 144.441 -211.317 -12872.4 GPRESSURE: 2784100 272.716 -64.6364 223.404 68.5968 313.143 -164.54 48.7636 -227.075 -1158.11 PRESSAVG: 2784100 732.255 96.612 126.33 96.612 498.449 -138.1 127.061 -140.141 -1160.44 GPRESSAVG: 2784100 737.799 86.8283 126.192 102.218 502.249 -136.184 120.846 -135.287 -1163.71 ENERGY: 2784100 6358.4261 12162.0357 5014.6706 263.5811 -112998.6640 897.6971 1.5779 0.0000 35268.3857 -53032.2897 308.9997 -88300.6754 -52842.6507 309.2999 -12323.8495 -190.7487 455995.8133 23.4219 25.4449 SMD 2784200 -17.7345 -5.20618 -22.441 0 0 -8.0055 PRESSURE: 2784200 -11099.5 33.7842 -127.589 33.7842 -12265.5 169.901 -127.209 162.331 -12791.2 GPRESSURE: 2784200 732.777 169.924 -50.1939 127.139 369.644 255.674 -247.01 158.598 -897.12 PRESSAVG: 2784200 738.231 42.3387 68.6177 42.3387 393.406 -41.0071 69.4097 -47.1103 -1089.59 GPRESSAVG: 2784200 737.915 45.1303 66.9082 40.2266 391.101 -34.882 66.0823 -50.4055 -1082.76 ENERGY: 2784200 6451.0742 12262.2288 4997.1161 261.9440 -113299.0729 1143.1901 0.8348 0.0000 35168.3311 -53014.3538 308.1230 -88182.6849 -52823.6234 309.9846 -12052.0629 68.4337 454491.6383 14.0150 15.4174 SMD 2784300 -17.7992 -5.26823 -22.8935 0 -0 148.859 PRESSURE: 2784300 -11476.3 220.595 -108.316 220.595 -11960.5 -23.7976 -113.305 -21.6431 -13313.2 GPRESSURE: 2784300 396.386 415.775 -87.0308 164.256 209.827 228.271 -116.15 178.642 -1211.75 PRESSAVG: 2784300 726.565 22.2466 72.7865 22.2466 414.88 -44.9881 73.7455 -46.8508 -1127.66 GPRESSAVG: 2784300 720.992 15.0422 68.6401 25.2678 415.821 -55.2928 88.9208 -49.9061 -1133.22 ENERGY: 2784300 6504.5736 12162.4122 5013.3942 239.5667 -113242.2595 1129.0951 1.0633 0.0000 35126.0976 -53066.0567 307.7530 -88192.1543 -52878.8937 309.6342 -12250.0147 -201.8451 455733.3871 4.5960 1.1985 SMD 2784400 -17.0843 -5.28541 -22.8157 0 -0 121.478 PRESSURE: 2784400 -11524.5 238.663 -73.9364 238.663 -11503.7 -416.83 -84.0315 -418.663 -12819.9 GPRESSURE: 2784400 1056.86 343.594 -77.2273 132.752 817.871 -62.0416 -139.871 -267.383 -541.32 PRESSAVG: 2784400 624.776 111.004 1.97174 111.004 447.222 -96.4811 -6.64159 -94.582 -1119.35 GPRESSAVG: 2784400 636.528 123.349 9.51583 109.132 450.386 -95.8565 -19.9055 -96.7811 -1109.73 ENERGY: 2784400 6415.0058 12313.2816 4979.5520 252.1913 -113410.3077 1216.5325 2.1028 0.0000 35175.1435 -53056.4983 308.1827 -88231.6418 -52874.0672 309.1421 -11949.3582 444.4693 456319.2472 -15.7852 -7.6040 SMD 2784500 -17.1132 -5.34132 -22.796 0 -0 114.307 PRESSURE: 2784500 -12095.6 -76.7057 410.9 -76.7057 -11560.6 -326.257 398.37 -320.382 -13703.6 GPRESSURE: 2784500 384.274 72.9544 327.49 -89.5139 441.485 2.48555 267.271 -108.872 -1508.55 PRESSAVG: 2784500 510.557 80.8539 120.322 80.8539 515.175 -154.847 109.963 -156.019 -1084.15 GPRESSAVG: 2784500 509.48 78.7297 124.082 92.9659 502.793 -148.59 115.791 -154.613 -1090.64 ENERGY: 2784500 6420.5891 12245.8548 4975.4990 257.9354 -113264.5534 1009.8999 1.8095 0.0000 35282.4293 -53070.5363 309.1227 -88352.9657 -52890.8040 309.3249 -12453.2854 -227.5974 456861.3689 -19.4713 -26.1229 SMD 2784600 -17.1831 -5.16748 -22.8542 0 -0 134.159 PRESSURE: 2784600 -12431.6 183.007 325.381 183.007 -12293.5 -299.126 315.205 -285.25 -14069.4 GPRESSURE: 2784600 217.299 74.6471 283.743 112.496 -80.344 8.38022 145.53 -109.849 -1611.19 PRESSAVG: 2784600 691.202 4.48759 120.413 4.48759 516.843 -72.3806 107.001 -61.7185 -1130.53 GPRESSAVG: 2784600 687.266 8.46612 106.986 -0.0232015 511.279 -84.9648 110.775 -67.1375 -1126.92 ENERGY: 2784600 6442.9170 12217.9735 4977.2383 235.1707 -113350.3025 1210.2822 1.7338 0.0000 35153.0087 -53111.9783 307.9888 -88264.9869 -52924.3250 310.0001 -12931.5094 -491.4114 457654.4051 25.8366 23.8754 SMD 2784700 -17.0716 -5.19494 -22.5331 0 -0 22.2851 PRESSURE: 2784700 -11560.9 -225.8 283.547 -225.8 -11347.8 -333.13 277.939 -322.269 -13121.8 GPRESSURE: 2784700 743.572 -78.1314 366.449 -147.857 455.902 -40.0309 -85.8388 -82.9449 -779.618 PRESSAVG: 2784700 688.942 31.6288 103.037 31.6288 349.183 -260.009 93.7594 -249.658 -1029.09 GPRESSAVG: 2784700 687.707 21.0169 102.404 37.0985 365.593 -249.819 95.3013 -247.346 -1036.56 ENERGY: 2784700 6351.7705 12313.6397 4994.8597 240.5088 -113384.0774 1214.1407 2.0771 0.0000 35200.3817 -53066.6993 308.4039 -88267.0810 -52877.4846 308.6780 -12010.1604 139.9520 457871.4154 3.0104 5.5792 SMD 2784800 -16.7566 -5.61973 -22.328 0 0 -49.3273 PRESSURE: 2784800 -11103.7 106.23 116.476 106.23 -10978.6 -343.789 105.197 -325.886 -12976.6 GPRESSURE: 2784800 766.6 141.79 139.976 142.059 933.596 -310.328 -27.7703 -35.5483 -830.129 PRESSAVG: 2784800 703.211 -53.9714 83.391 -53.9714 339.636 -195.151 74.8029 -178.265 -1096.75 GPRESSAVG: 2784800 698.071 -45.9054 93.4845 -58.6855 336.796 -193.508 61.5896 -182.65 -1097.67 ENERGY: 2784800 6417.3126 12235.2042 4939.6119 256.5786 -113357.1971 1251.7811 3.3129 0.0000 35206.9695 -53046.4264 308.4616 -88253.3959 -52859.1954 308.8932 -11686.3110 290.0223 457445.5720 -17.9689 -20.9357 SMD 2784900 -16.6194 -5.53214 -22.3824 0 0 -30.7671 PRESSURE: 2784900 -11325.9 178.937 99.2792 178.937 -11563.1 -148.618 92.2364 -138.551 -13240.6 GPRESSURE: 2784900 847.006 173.587 -1.41381 178.844 462.411 112.494 8.29989 33.9443 -895.751 PRESSAVG: 2784900 694.968 44.897 154.77 44.897 418.136 -74.8276 146.892 -58.9958 -1191.48 GPRESSAVG: 2784900 705.139 50.1752 161.153 44.5609 415.211 -76.5594 150.797 -48.4806 -1190.19 ENERGY: 2784900 6427.0096 12289.5751 5012.2475 259.0619 -113478.8532 1176.6384 1.4990 0.0000 35314.5651 -52998.2565 309.4043 -88312.8216 -52817.2036 309.4892 -12043.1997 137.8886 456308.7490 -26.1262 -23.2803 SMD 2785000 -16.7023 -5.36753 -22.3956 0 0 -26.5429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2785000 -11309.9 211.199 82.4432 211.199 -12050.2 -578.65 75.7947 -590.259 -12986.8 GPRESSURE: 2785000 727.318 251.048 219.486 234.123 291.468 -303.311 152.741 -320.828 -998.714 PRESSAVG: 2785000 661.13 87.1433 90.7904 87.1433 359.997 -112.544 84.0837 -114.672 -1116.22 GPRESSAVG: 2785000 652.285 83.2984 82.3573 82.9731 370.315 -104.992 88.3372 -132.197 -1117.38 TIMING: 2785000 CPU: 34994.6, 0.0231414/step Wall: 34994.6, 0.0231414/step, 28.7596 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2785000 6385.2745 12151.3319 5067.1528 270.6406 -113191.0083 1162.2998 1.2473 0.0000 35230.0015 -52923.0598 308.6634 -88153.0613 -52736.4778 309.3311 -12115.6597 6.6906 456881.1962 -31.6996 -31.5933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2785000 WRITING COORDINATES TO DCD FILE AT STEP 2785000 WRITING COORDINATES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART VELOCITIES SMD 2785100 -17.4358 -5.30371 -22.3709 0 0 -35.4589 PRESSURE: 2785100 -11664.8 37.6707 -70.3317 37.6707 -11586.4 -384.567 -80.2918 -396.962 -12737.4 GPRESSURE: 2785100 373.897 -6.68316 -10.1811 87.5056 502.549 -228.854 -63.0221 -276.561 -815.509 PRESSAVG: 2785100 642.619 185.461 115.721 185.461 388.259 -47.3923 107.896 -58.121 -1039.7 GPRESSAVG: 2785100 645.222 181.833 119.457 179.845 390.352 -63.7732 111.731 -47.397 -1034.1 ENERGY: 2785100 6416.5304 12246.7579 4976.9076 245.4585 -113144.5156 1013.4329 2.9661 0.0000 35374.1607 -52868.3015 309.9264 -88242.4622 -52690.5619 309.6329 -11996.1901 20.3122 457303.4896 -2.9392 0.4907 SMD 2785200 -18.0087 -5.42296 -22.6831 0 -0 72.6275 PRESSURE: 2785200 -11497.9 -269.042 68.985 -269.042 -11624.1 90.4539 55.0136 83.1237 -13488.2 GPRESSURE: 2785200 821.864 -87.7248 100.024 -261.917 788.976 11.2199 -5.43002 -223.592 -964.955 PRESSAVG: 2785200 579.937 50.4381 -5.51332 50.4381 577.924 -157.662 -16.5917 -167.903 -1060.28 GPRESSAVG: 2785200 578.59 53.9489 -12.0514 57.0126 578.847 -142.677 -16.4828 -174.019 -1056.5 ENERGY: 2785200 6436.9298 12258.2117 5017.7183 239.7749 -113465.7485 1387.4006 3.0890 0.0000 35287.9730 -52834.6513 309.1713 -88122.6243 -52652.3229 309.9777 -12203.3863 215.2951 456289.9511 32.5268 33.6443 SMD 2785300 -17.9603 -5.16985 -22.8178 0 -0 119.102 PRESSURE: 2785300 -10872 558.783 -11.0731 558.783 -11305.6 -57.1148 -22.6788 -51.0587 -13019.8 GPRESSURE: 2785300 1507.15 366.097 110.492 174.223 1092.74 -227.216 12.2966 55.3479 -777.43 PRESSAVG: 2785300 714.473 60.4473 54.5269 60.4473 617.832 -56.6085 40.4137 -58.9423 -1289.09 GPRESSAVG: 2785300 712.948 48.0182 60.0907 60.0864 614.245 -61.6307 27.0226 -56.3234 -1293.1 ENERGY: 2785300 6463.1701 12237.1905 5015.7348 263.8084 -113613.8470 1337.1432 1.7253 0.0000 35530.5707 -52764.5040 311.2968 -88295.0747 -52579.2958 310.5526 -11732.4648 607.4885 455105.8453 14.4049 11.3628 SMD 2785400 -17.4076 -4.84436 -22.578 0 -0 35.4439 PRESSURE: 2785400 -12051.7 -180.709 -87.4941 -180.709 -11985.5 -362.539 -89.7701 -363.185 -13725.6 GPRESSURE: 2785400 160.636 -159.758 33.2107 -41.1758 375.16 -267.029 -52.204 -289.25 -1646.13 PRESSAVG: 2785400 689.939 29.8326 76.4667 29.8326 546.958 -158.202 70.2134 -154.316 -1163.47 GPRESSAVG: 2785400 692.65 45.5036 77.4643 31.1481 537.296 -153.863 74.9509 -146.608 -1168.78 ENERGY: 2785400 6428.7844 12226.7475 4981.4179 262.8495 -113282.8507 1146.8820 0.8562 0.0000 35385.7464 -52849.5669 310.0279 -88235.3133 -52660.3948 310.9501 -12587.6223 -370.1121 455792.7511 24.4759 20.3899 SMD 2785500 -17.6938 -4.99165 -22.8135 0 -0 116.894 PRESSURE: 2785500 -11321.1 -117.712 406.837 -117.712 -11706 115.499 405.49 112.36 -12999.4 GPRESSURE: 2785500 602.308 -24.8856 138.919 -79.17 593.26 241.022 185.51 124.268 -982.554 PRESSAVG: 2785500 629.86 -32.4629 89.1945 -32.4629 604.842 -87.1982 89.5502 -90.3622 -1180.83 GPRESSAVG: 2785500 632.547 -35.6345 99.0317 -32.208 602.512 -88.1252 89.0479 -93.6937 -1172.99 ENERGY: 2785500 6285.2695 12245.2360 4998.7635 267.5946 -113423.3611 1095.2288 0.4631 0.0000 35641.9218 -52888.8838 312.2724 -88530.8056 -52693.5032 310.1837 -12008.8224 71.0046 455474.2883 17.9563 20.6909 SMD 2785600 -18.0153 -4.8946 -22.5781 0 -0 34.761 PRESSURE: 2785600 -10803.6 -153.65 346.046 -153.65 -11225.9 -81.9005 334.568 -85.0501 -12844.3 GPRESSURE: 2785600 1252.53 -82.4107 111.112 61.1919 1037.44 -35.8968 111.263 218.581 -525.838 PRESSAVG: 2785600 602.957 -35.4496 90.6025 -35.4496 561.628 -65.259 83.9434 -68.3196 -1224.75 GPRESSAVG: 2785600 603.946 -43.8783 67.4441 -30.6821 567.619 -59.1486 88.8412 -75.3827 -1227.26 ENERGY: 2785600 6428.4837 12167.3290 4948.8202 260.9564 -113538.9812 1504.0154 1.8622 0.0000 35413.9248 -52813.5893 310.2748 -88227.5141 -52629.5053 310.6242 -11624.6155 588.0441 455135.7010 -20.0559 -18.5650 SMD 2785700 -17.6702 -4.50187 -22.6049 0 -0 43.7375 PRESSURE: 2785700 -11917.9 50.4602 189.23 50.4602 -11620.3 -148.135 174.07 -135.684 -13511.7 GPRESSURE: 2785700 417.449 10.0314 -97.8722 272.405 494.21 -135.846 94.803 138.602 -1249.37 PRESSAVG: 2785700 624.034 2.77112 99.99 2.77112 641.668 18.772 87.8269 23.3202 -1238.69 GPRESSAVG: 2785700 625.334 6.10295 110.196 -4.01228 637 9.19572 82.6411 31.0072 -1235.88 ENERGY: 2785700 6461.5762 12236.2391 4964.0524 257.8842 -113272.8005 1195.5183 1.8421 0.0000 35254.7164 -52900.9717 308.8799 -88155.6881 -52715.8306 310.4243 -12349.9302 -112.5697 455770.9175 9.0048 8.8192 SMD 2785800 -17.4965 -4.56453 -22.878 0 -0 138.266 PRESSURE: 2785800 -11798.3 -346.057 -39.1424 -346.057 -11280.9 -18.7293 -54.7669 -6.60313 -13284.6 GPRESSURE: 2785800 653.097 -95.949 -34.8896 -91.605 695.083 35.8796 -156.428 -43.9225 -1269.37 PRESSAVG: 2785800 605.746 -82.4567 50.3912 -82.4567 529.505 -102.8 33.5986 -90.3167 -1163.85 GPRESSAVG: 2785800 611.058 -86.9757 55.088 -73.1809 529.977 -102.802 22.9224 -96.3152 -1167.03 ENERGY: 2785800 6308.8826 12240.1447 5015.8800 262.8766 -113348.1011 1151.7266 2.3130 0.0000 35549.3993 -52816.8783 311.4617 -88366.2776 -52628.9731 310.3884 -12121.2480 26.2688 455472.3259 -9.5339 -8.6639 SMD 2785900 -17.3457 -4.40587 -22.6665 0 -0 64.4246 PRESSURE: 2785900 -12036 -108.706 414.823 -108.706 -11885.7 78.9902 400.53 83.9457 -13456.7 GPRESSURE: 2785900 498.474 -9.87094 200.1 -23.5696 535.277 -214.297 300.306 128.06 -1321.14 PRESSAVG: 2785900 628.712 -45.645 124.699 -45.645 562.226 -70.0779 110.439 -63.5852 -1124.49 GPRESSAVG: 2785900 621.761 -38.7839 120.828 -49.8215 568.297 -66.2725 130.551 -56.916 -1126.18 ENERGY: 2785900 6520.0777 12124.4236 4967.9606 230.0388 -113306.8800 1195.1916 1.3081 0.0000 35364.2327 -52903.6468 309.8394 -88267.8795 -52723.3026 310.1631 -12459.4676 -95.7974 455273.3795 22.1491 21.2929 SMD 2786000 -17.1674 -3.99017 -22.8504 0 -0 127.992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2786000 -11274.2 -136.639 -371.064 -136.639 -11748.8 176.785 -377.51 184.017 -13494.8 GPRESSURE: 2786000 921.162 -93.173 -177.539 -65.685 592.879 70.8344 -52.6871 149.8 -1100.33 PRESSAVG: 2786000 675.439 -108.691 68.0473 -108.691 568.059 31.6422 58.2308 38.2248 -1148.84 GPRESSAVG: 2786000 665.843 -103.451 79.1977 -105.213 561.28 28.1591 55.2285 36.5898 -1143.4 TIMING: 2786000 CPU: 35017.5, 0.0229472/step Wall: 35017.5, 0.0229472/step, 28.5119 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2786000 6375.2384 12247.5343 4964.4997 250.6439 -113045.6726 1094.7423 1.0728 0.0000 35136.3677 -52975.5736 307.8430 -88111.9413 -52792.6956 309.6760 -12172.5978 137.9036 454952.4066 31.5517 27.9091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2786000 WRITING COORDINATES TO DCD FILE AT STEP 2786000 WRITING COORDINATES TO RESTART FILE AT STEP 2786000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2786000 FINISHED WRITING RESTART VELOCITIES SMD 2786100 -17.5888 -4.20195 -23.1874 0 -0 244.708 PRESSURE: 2786100 -11624.3 58.7862 -220.337 58.7862 -11397.2 106.811 -227.717 115.578 -13225.2 GPRESSURE: 2786100 671.439 -69.6561 -99.8885 257.894 534.98 92.5789 -131.498 195.956 -1119.82 PRESSAVG: 2786100 717.848 12.3512 101.868 12.3512 578.875 1.14851 94.0661 11.2496 -1300.55 GPRESSAVG: 2786100 724.083 7.00373 91.6613 2.8253 577.481 -2.4342 89.5748 12.8162 -1307.87 ENERGY: 2786100 6305.3777 12180.3202 4884.2252 254.8459 -113171.6472 1190.0792 1.4945 0.0000 35308.2670 -53047.0376 309.3491 -88355.3046 -52856.0987 308.8051 -12082.2493 28.8652 455145.6369 -1.2743 -2.1035 SMD 2786200 -17.6102 -4.73878 -22.9455 0 -0 160.321 PRESSURE: 2786200 -11552.4 208.908 -4.43351 208.908 -12002.3 92.4392 -9.54181 93.2505 -13628.8 GPRESSURE: 2786200 507.89 121.786 -19.3272 195.097 -13.1055 138.859 84.628 65.3489 -1416.34 PRESSAVG: 2786200 705.183 26.857 65.2346 26.857 538.063 92.4362 60.3323 97.2457 -1244.25 GPRESSAVG: 2786200 703.018 23.8025 64.3953 41.433 540.179 98.8837 46.373 100.124 -1241.16 ENERGY: 2786200 6387.0745 12324.7095 4944.2934 246.8565 -113565.1040 1238.5328 0.6822 0.0000 35451.7725 -52971.1827 310.6064 -88422.9552 -52782.3498 310.4144 -12394.4929 -307.1856 455381.3874 -0.3353 0.6792 SMD 2786300 -17.3745 -4.96696 -22.5628 0 -0 27.0244 PRESSURE: 2786300 -11538.2 227.014 175.205 227.014 -11937.2 -10.9537 170.267 -9.56773 -13321.3 GPRESSURE: 2786300 758.766 52.6517 269.473 46.9995 311.056 -124.107 216.707 -165.701 -1145.38 PRESSAVG: 2786300 612.421 52.2146 58.7922 52.2146 615.963 18.9187 53.0463 17.6556 -1207.01 GPRESSAVG: 2786300 609.129 51.7129 60.407 37.2526 624.344 16.456 71.9947 16.2762 -1206.54 ENERGY: 2786300 6392.7165 12149.0766 4938.5505 260.9213 -113241.5200 1228.8053 0.9836 0.0000 35312.4641 -52958.0021 309.3858 -88270.4662 -52772.4517 310.5433 -12265.5688 -25.1856 455798.5234 7.1242 8.9774 SMD 2786400 -17.5463 -4.84393 -22.7884 0 -0 105.062 PRESSURE: 2786400 -11327.4 -193.097 -147.823 -193.097 -11304.3 -16.4387 -152.769 -8.00499 -13323.5 GPRESSURE: 2786400 923.025 -221.653 -113.383 24.3483 912.32 -10.9412 -58.7805 -4.39126 -888.866 PRESSAVG: 2786400 678.724 -18.0849 63.188 -18.0849 595.667 44.7929 54.6902 47.9433 -1202.12 GPRESSAVG: 2786400 682.117 -8.97288 64.3167 -15.2886 595.859 42.7837 55.0907 47.5778 -1206.75 ENERGY: 2786400 6402.2465 12139.1307 5012.8944 253.1422 -113769.0759 1533.7029 1.9820 0.0000 35453.7347 -52972.2424 310.6236 -88425.9771 -52790.5589 309.7148 -11985.0625 315.4930 455342.0540 24.0891 23.7411 SMD 2786500 -17.4017 -4.47431 -22.8942 0 -0 141.46 PRESSURE: 2786500 -11334.5 377.423 -128.138 377.423 -11311.6 98.1817 -141.12 100.894 -12968.4 GPRESSURE: 2786500 899.465 174.293 -141.493 193.586 962.532 -11.0564 -139.181 -86.325 -863.006 PRESSAVG: 2786500 721.767 109.183 3.17854 109.183 470.539 -10.113 -4.26451 -5.00454 -1274.7 GPRESSAVG: 2786500 720.196 108.156 0.553639 112.521 463.731 -3.67722 -10.5751 -7.52048 -1279.41 ENERGY: 2786500 6343.6031 12271.5869 5016.8466 251.7592 -113587.0975 1370.4238 3.3761 0.0000 35368.4445 -52961.0573 309.8763 -88329.5018 -52770.5535 309.7828 -11871.5176 332.9967 455342.7530 -27.4655 -31.8278 SMD 2786600 -17.4337 -4.75827 -23.3501 0 -0 299.498 PRESSURE: 2786600 -11362.6 106.835 -49.7748 106.835 -12154.6 453.668 -68.2889 462.116 -13421.5 GPRESSURE: 2786600 360.019 88.6923 53.1251 113.753 187.42 283.075 41.8632 148.157 -1353.85 PRESSAVG: 2786600 662.615 -59.4511 103.754 -59.4511 517.484 147.63 88.6304 155.679 -1171.1 GPRESSAVG: 2786600 668.503 -67.7841 108.513 -60.1846 513.439 150.217 86.2996 151.081 -1162.19 ENERGY: 2786600 6328.7781 12154.6591 5018.7134 226.6878 -112994.0134 922.8789 3.1752 0.0000 35374.9050 -52964.2158 309.9329 -88339.1208 -52772.8422 309.9907 -12312.8985 -268.8021 455246.1010 2.9999 6.5835 SMD 2786700 -17.3511 -4.8005 -22.6578 0 -0 58.6415 PRESSURE: 2786700 -11653.7 -99.7181 167.33 -99.7181 -11462.6 209.139 155.064 210.899 -13086.3 GPRESSURE: 2786700 346.28 154.637 227.018 22.8437 786.526 300.424 468.442 83.9892 -885.054 PRESSAVG: 2786700 695.614 2.51338 58.9179 2.51338 384.832 136.3 44.6083 143.332 -1115.17 GPRESSAVG: 2786700 693.254 8.16466 50.2992 -4.82499 392.933 133.839 53.8519 146.069 -1120.3 ENERGY: 2786700 6425.1273 12153.2738 5020.3372 240.9255 -113045.9618 1021.3892 2.4282 0.0000 35171.5705 -53010.9101 308.1514 -88182.4805 -52828.2770 308.8169 -12067.5363 82.5842 455510.7384 -11.5756 -11.3697 SMD 2786800 -16.619 -4.50287 -22.4377 0 0 -18.1663 PRESSURE: 2786800 -10863.5 -284.583 223.575 -284.583 -11445.9 -74.4423 208.914 -73.4915 -12584.1 GPRESSURE: 2786800 1084.54 95.1416 405.616 -64.632 868.689 92.9081 231.393 4.72765 -659.839 PRESSAVG: 2786800 626.019 -41.2987 34.116 -41.2987 476.777 141.478 19.6465 145.754 -1121.57 GPRESSAVG: 2786800 634.103 -45.6197 33.6402 -38.6545 471.898 138.403 17.3023 143.285 -1121.44 ENERGY: 2786800 6352.9787 12171.1207 5072.9356 251.5478 -113275.3749 1139.5976 2.1399 0.0000 35220.1416 -53064.9130 308.5770 -88285.0546 -52874.5697 309.0711 -11631.1516 431.1318 455417.7179 -6.2583 -5.1475 SMD 2786900 -16.4664 -4.1688 -22.8438 0 -0 122.573 PRESSURE: 2786900 -11327.3 -232.613 44.3017 -232.613 -11743.7 -319.316 30.9978 -311.101 -13546.3 GPRESSURE: 2786900 493.879 166.502 105.225 -18.0625 548.071 -74.0541 4.62997 -37.1161 -1327.24 PRESSAVG: 2786900 563.695 -72.147 16.5837 -72.147 398.236 40.2423 2.16423 42.5286 -1063.2 GPRESSAVG: 2786900 559.363 -74.8221 30.2273 -65.9631 403.314 37.8482 -10.3062 49.0418 -1056.33 ENERGY: 2786900 6429.9097 12115.4105 4999.0945 251.9535 -113249.0170 1048.9791 1.1341 0.0000 35329.2583 -53073.2774 309.5330 -88402.5357 -52891.0340 308.7822 -12205.7896 -95.0981 455847.8449 -33.7556 -31.2158 SMD 2787000 -17.0496 -4.0517 -23.0239 0 -0 184.764 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2787000 -11637.7 -148.253 -37.9337 -148.253 -12428.1 121.934 -51.2659 130.611 -14312.8 GPRESSURE: 2787000 330.388 -89.9296 -143.036 -18.5208 -199.874 21.6505 -215.651 112.851 -1934.02 PRESSAVG: 2787000 661.478 -45.9394 64.9525 -45.9394 567.763 102.194 51.369 111.714 -1177.48 GPRESSAVG: 2787000 660.651 -48.0831 49.5203 -40.1622 573.762 100.464 54.4105 113.226 -1179.58 TIMING: 2787000 CPU: 35040.5, 0.0230011/step Wall: 35040.5, 0.0230011/step, 28.5725 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2787000 6475.5970 12248.1472 4995.5342 259.1312 -113154.2909 869.2670 1.1725 0.0000 35257.5399 -53047.9019 308.9046 -88305.4418 -52863.7830 309.6204 -12792.8424 -601.1696 455995.6345 17.2523 18.2781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2787000 WRITING COORDINATES TO DCD FILE AT STEP 2787000 WRITING COORDINATES TO RESTART FILE AT STEP 2787000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2787000 FINISHED WRITING RESTART VELOCITIES SMD 2787100 -17.2464 -4.75462 -22.9489 0 -0 158.382 PRESSURE: 2787100 -11293.1 -207.477 157.385 -207.477 -11447.6 104.965 153.626 110.893 -12672.7 GPRESSURE: 2787100 1143.05 -266.084 168.326 75.7588 1089.19 -148.607 134.231 149.61 -368.52 PRESSAVG: 2787100 678.406 8.09643 -37.6299 8.09643 473.049 46.3414 -47.1011 52.4045 -1163.27 GPRESSAVG: 2787100 676.481 10.7434 -37.1555 -5.53371 472.066 47.3232 -34.2234 56.7571 -1160.59 ENERGY: 2787100 6414.4938 12301.0636 5010.2240 270.9580 -113569.4214 1399.6271 1.5499 0.0000 35217.0040 -52954.5009 308.5495 -88171.5049 -52772.4473 310.3773 -11804.4446 621.2395 454683.8755 -3.9390 -4.0147 SMD 2787200 -17.4274 -4.96008 -22.9639 0 -0 163.243 PRESSURE: 2787200 -12134.3 -317.844 567.017 -317.844 -11653.4 -119.655 568.893 -104.151 -13199.8 GPRESSURE: 2787200 606.42 -105.427 401.104 -184.965 863.909 -78.7261 364.01 -99.9335 -944.753 PRESSAVG: 2787200 744.093 -78.4746 50.7037 -78.4746 452.227 63.6042 46.9334 72.8355 -1165.45 GPRESSAVG: 2787200 741.716 -72.8039 53.2775 -75.1747 453.072 60.6406 40.9487 73.9543 -1163.1 ENERGY: 2787200 6357.0742 12200.0141 5050.7948 248.9631 -113559.9403 1349.5846 1.1364 0.0000 35411.6792 -52940.6939 310.2551 -88352.3731 -52752.5963 309.4905 -12329.1776 175.1924 455644.6958 10.2916 10.5630 LDB: ============= START OF LOAD BALANCING ============== 35052.7 LDB: ============== END OF LOAD BALANCING =============== 35052.7 SMD 2787300 -16.9934 -4.48554 -22.7442 0 -0 86.5708 PRESSURE: 2787300 -11713.3 -28.7869 563.926 -28.7869 -12036.1 102.584 561.024 101.389 -13169.3 GPRESSURE: 2787300 454.137 -28.6663 335.363 149.891 512.33 90.458 341.134 161.891 -996.366 PRESSAVG: 2787300 750.541 -43.7912 90.5761 -43.7912 445.168 -71.6876 90.3626 -66.5191 -1125.78 GPRESSAVG: 2787300 745.045 -52.2592 94.9936 -35.3283 437.453 -70.4617 86.2054 -75.5308 -1124.34 ENERGY: 2787300 6476.6931 12397.3981 5041.5914 241.7833 -113362.7496 1168.3957 0.5635 0.0000 34965.5927 -53070.7318 306.3468 -88036.3245 -52890.0717 309.4993 -12306.2360 -9.9665 456421.5058 23.3088 19.3868 LDB: ============= START OF LOAD BALANCING ============== 35055.1 LDB: TIME 35055.1 LOAD: AVG 1.51473 MAX 1.57311 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23208 LDB: TIME 35055.1 LOAD: AVG 1.51473 MAX 1.57311 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23208 LDB: ============== END OF LOAD BALANCING =============== 35055.1 SMD 2787400 -17.2042 -4.57721 -22.5774 0 -0 28.277 PRESSURE: 2787400 -11669.9 127.347 197.759 127.347 -11659.2 -471.152 196.49 -469.554 -13483.9 GPRESSURE: 2787400 606.5 114.483 -82.9319 45.4577 688.699 -255.589 -111.751 -199.271 -1175.37 PRESSAVG: 2787400 661.774 -3.07635 30.2959 -3.07635 549.97 35.5116 28.7383 37.4278 -1123.83 GPRESSAVG: 2787400 663.258 15.4071 27.8862 -9.6138 544.623 39.9688 28.0347 26.6681 -1125 ENERGY: 2787400 6372.1639 12155.1635 5010.0127 236.1295 -113507.2348 1412.3448 0.8275 0.0000 35237.6190 -53082.9738 308.7301 -88320.5929 -52897.5656 309.2340 -12271.0079 39.9416 456121.9393 29.3044 27.6273 SMD 2787500 -17.2567 -5.3243 -22.6287 0 -0 45.7455 PRESSURE: 2787500 -11748.9 174.81 244.101 174.81 -11747 101.493 242.158 101.496 -13671.1 GPRESSURE: 2787500 382.312 184.481 231.644 98.6305 590.543 134.038 217.491 144.547 -1408.28 PRESSAVG: 2787500 749.492 97.752 32.7127 97.752 598.192 -14.555 33.8554 -15.7951 -1289.28 GPRESSAVG: 2787500 747.369 86.2545 39.4256 100.218 601.257 -10.2466 39.8613 -4.30365 -1287.93 ENERGY: 2787500 6379.9074 12177.0614 5037.0563 253.9630 -113129.4485 1042.8660 1.9700 0.0000 35123.1704 -53113.4539 307.7274 -88236.6243 -52928.5399 308.9641 -12389.0255 -145.1426 456489.6288 19.4692 20.2329 SMD 2787600 -16.7642 -5.69569 -22.4429 0 0 -19.153 PRESSURE: 2787600 -10777 157.436 134.791 157.436 -11722.1 81.6935 135.328 90.6666 -12978.5 GPRESSURE: 2787600 1230.81 86.5618 137.124 50.3892 606.211 -79.8029 258.76 20.2407 -547.597 PRESSAVG: 2787600 705.284 116.373 90.6759 116.373 474.662 93.8998 90.3768 97.8609 -1083.18 GPRESSAVG: 2787600 706.112 110.531 94.5126 116.007 478.914 91.4059 95.4716 92.4642 -1092.61 ENERGY: 2787600 6413.7116 12123.2885 5037.5359 249.2912 -113743.0923 1389.0190 0.9945 0.0000 35369.8561 -53159.3954 309.8887 -88529.2516 -52979.3991 308.9721 -11825.8381 429.8087 455126.2572 32.2566 30.8053 SMD 2787700 -16.4376 -4.69402 -22.582 0 -0 28.8343 PRESSURE: 2787700 -11087.9 -122.681 124.485 -122.681 -11287 249.095 119.393 263.025 -13644.6 GPRESSURE: 2787700 1021.79 -71.6252 190.683 -18.5527 818.932 146.528 299.485 43.9819 -1398.09 PRESSAVG: 2787700 734.344 66.4901 79.1726 66.4901 463.947 45.5283 73.5076 56.4031 -1244.66 GPRESSAVG: 2787700 740.964 70.8521 73.6187 60.2254 467.306 40.1962 64.9743 61.8295 -1250.37 ENERGY: 2787700 6357.1803 12251.1028 5113.7724 247.5334 -113831.2696 1507.2567 1.4294 0.0000 35214.3128 -53138.6818 308.5259 -88352.9945 -52957.6548 309.1523 -12006.4992 147.5447 455417.8849 -15.4569 -14.0343 SMD 2787800 -16.2181 -4.58326 -22.7145 0 -0 74.5044 PRESSURE: 2787800 -11573.1 123.687 59.5033 123.687 -11802.4 216.872 57.3254 226.752 -12884.6 GPRESSURE: 2787800 797.382 103.768 -59.8541 181.201 350.462 45.7008 77.7478 183.003 -1046.12 PRESSAVG: 2787800 696.491 90.9912 54.4004 90.9912 522.539 41.1183 53.188 54.5836 -1215.52 GPRESSAVG: 2787800 698.38 90.3314 41.8345 94.7727 517.167 40.513 63.0354 56.4818 -1214.47 ENERGY: 2787800 6351.6756 12253.3884 5026.1143 233.6555 -113273.7878 1146.8743 0.9413 0.0000 35109.4472 -53151.6913 307.6071 -88261.1385 -52971.1040 309.2680 -12086.7159 33.9080 456803.6912 1.1700 0.3579 SMD 2787900 -16.7608 -4.31158 -23.0165 0 -0 179.087 PRESSURE: 2787900 -11152.4 308.148 272.29 308.148 -11875.2 227.657 266.422 239.427 -13162.5 GPRESSURE: 2787900 742.795 367.134 62.7946 150.88 291.181 101.288 124.69 70.408 -1404.5 PRESSAVG: 2787900 709.119 120.661 -7.61365 120.661 438.857 122.623 -12.0056 131.695 -1109.15 GPRESSAVG: 2787900 699.717 117.149 0.652732 130.176 441.782 122.757 -15.1975 139.139 -1110.83 ENERGY: 2787900 6358.5697 12211.4887 5033.7400 251.9820 -113165.0696 1063.6614 1.0137 0.0000 35154.9691 -53089.6450 308.0060 -88244.6141 -52903.9798 308.0113 -12063.3417 -123.5080 456322.7806 12.9424 10.2238 SMD 2788000 -17.3372 -4.81807 -22.5857 0 -0 29.0614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2788000 -11161.3 163.453 -145.289 163.453 -11896.1 -303.972 -145.94 -298.115 -13409.6 GPRESSURE: 2788000 821.864 201.091 -109.613 163.551 240.706 -179.968 -114.69 -151.555 -1395.86 PRESSAVG: 2788000 684.589 109.737 -23.4444 109.737 535.475 21.5569 -28.5501 32.1769 -1247.05 GPRESSAVG: 2788000 696.356 107.893 -14.0429 110.047 542.498 25.9584 -22.359 19.2982 -1248.79 TIMING: 2788000 CPU: 35063.5, 0.0229179/step Wall: 35063.5, 0.0229179/step, 28.4628 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2788000 6384.9645 12161.4454 5018.6137 253.6994 -113435.6024 1134.9851 1.7051 0.0000 35324.0066 -53156.1827 309.4870 -88480.1893 -52960.7815 309.1353 -12155.6591 -111.0980 455385.2907 -8.9954 -3.3121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2788000 WRITING COORDINATES TO DCD FILE AT STEP 2788000 WRITING COORDINATES TO RESTART FILE AT STEP 2788000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2788000 FINISHED WRITING RESTART VELOCITIES SMD 2788100 -17.6072 -5.41955 -22.6275 0 -0 43.2652 PRESSURE: 2788100 -11069 -112.575 194.953 -112.575 -11828 28.6288 191.758 35.069 -13130.3 GPRESSURE: 2788100 984.321 -87.5631 173.219 -17.2149 504.757 93.4467 166.114 138.29 -1101.69 PRESSAVG: 2788100 745.086 102.618 99.4609 102.618 394.479 88.7173 100.159 96.8266 -1183.94 GPRESSAVG: 2788100 744.399 100.727 89.683 94.1947 394.182 76.7481 94.6419 107.046 -1171.57 ENERGY: 2788100 6390.4049 12204.8384 5046.5355 244.0142 -113151.2498 1001.2816 1.9859 0.0000 35166.0843 -53096.1051 308.1034 -88262.1894 -52918.7251 309.3090 -12009.0910 129.1294 456110.8946 -14.7931 -10.9951 SMD 2788200 -17.6378 -5.37171 -22.4154 0 0 -30.7927 PRESSURE: 2788200 -11933.9 190.87 489.674 190.87 -13093.9 140.78 483.368 151.761 -13618.3 GPRESSURE: 2788200 240.819 293.979 361.518 78.5458 -227.906 139.826 262.237 24.6045 -1688.53 PRESSAVG: 2788200 833.641 -11.2828 151.733 -11.2828 384.485 23.0617 145.408 29.7819 -1166.43 GPRESSAVG: 2788200 833.27 -2.53052 151.397 -4.40446 380.507 30.0243 137.406 21.7172 -1170.9 ENERGY: 2788200 6379.1205 12132.3873 5037.2608 251.7479 -113239.9421 968.4860 2.2307 0.0000 35319.0506 -53149.6583 309.4436 -88468.7089 -52964.4521 309.0010 -12882.0366 -558.5383 456994.5566 17.2313 14.2916 SMD 2788300 -17.4436 -5.17807 -22.3235 0 0 -63.0378 PRESSURE: 2788300 -11420.4 36.6711 512.816 36.6711 -12194.6 -142.579 508.283 -137.557 -12862 GPRESSURE: 2788300 854.349 35.0167 270.238 50.6306 677.936 -75.7198 258.395 -220.91 -809.502 PRESSAVG: 2788300 745.188 -31.6863 101.342 -31.6863 409.965 37.3727 96.5061 42.9378 -1186.46 GPRESSAVG: 2788300 743.597 -29.6669 107.343 -33.7552 409.233 42.092 90.9888 40.4768 -1185.63 ENERGY: 2788300 6324.0048 12359.7050 5035.6138 262.1384 -113495.8033 1311.5704 1.7604 0.0000 35168.9043 -53032.1063 308.1281 -88201.0105 -52848.5073 309.8784 -12159.0186 240.9276 456486.3091 -10.4364 -10.9351 SMD 2788400 -17.2928 -4.62061 -22.2124 0 0 -101.995 PRESSURE: 2788400 -10500.7 10.2834 135.287 10.2834 -11147.7 129.61 146.338 130.253 -12992.7 GPRESSURE: 2788400 1647.53 -181.707 9.1626 -30.5594 1192.14 113.385 -133.867 114.314 -719.187 PRESSAVG: 2788400 801.233 -49.713 79.3067 -49.713 477.296 -35.6797 83.2992 -33.8731 -1265.18 GPRESSAVG: 2788400 796.131 -44.2835 80.5069 -57.8753 475.45 -31.118 86.2684 -30.38 -1269.55 ENERGY: 2788400 6342.4338 12322.2014 5038.7913 213.4637 -113579.9680 1502.7685 1.1017 0.0000 35043.3997 -53115.8080 307.0285 -88159.2077 -52933.1303 308.7412 -11547.0111 706.8271 456225.0114 4.4500 0.6759 SMD 2788500 -17.557 -4.48599 -22.5672 0 -0 20.9183 PRESSURE: 2788500 -11134.9 296.409 236.963 296.409 -11274.3 -327.676 246.846 -327.464 -13377.8 GPRESSURE: 2788500 872.748 139.17 116.957 92.853 640.426 -283.607 228.913 -177.833 -1033.17 PRESSAVG: 2788500 808.671 69.8582 137.401 69.8582 468.307 -18.7309 146.93 -17.6688 -1290.44 GPRESSAVG: 2788500 815.449 57.8973 130.211 72.1868 457.386 -24.981 158.307 -16.6945 -1288.86 ENERGY: 2788500 6306.4174 12130.6384 5054.0698 238.7322 -113177.2938 1030.9823 1.5661 0.0000 35251.5405 -53163.3471 308.8521 -88414.8877 -52979.0966 308.1311 -11929.0222 160.0018 456967.4542 -4.4859 -5.3424 SMD 2788600 -17.4479 -4.74527 -22.5066 0 0 -0.501867 PRESSURE: 2788600 -11766.9 50.3976 -107.556 50.3976 -11840.1 -320.37 -101.055 -315.867 -13709.9 GPRESSURE: 2788600 371.702 -58.9345 -63.1213 -100.285 71.4926 -240.3 -89.8909 -143.174 -1551.57 PRESSAVG: 2788600 827.444 45.4027 -39.6642 45.4027 465.42 -78.3096 -29.8465 -79.3301 -1162.2 GPRESSAVG: 2788600 837.838 46.9769 -29.8292 43.8914 467.841 -88.8539 -37.0279 -67.4795 -1156.21 ENERGY: 2788600 6339.1938 12204.9581 5027.4608 250.0621 -113320.8132 1020.9794 2.3184 0.0000 35259.3912 -53216.4495 308.9209 -88475.8407 -53024.3111 308.3888 -12438.9471 -369.4576 456654.0880 43.5552 49.8244 SMD 2788700 -17.1512 -4.72325 -22.6885 0 -0 62.3488 PRESSURE: 2788700 -11955.6 -186.713 25.8324 -186.713 -11504.6 -386.19 21.8308 -375.53 -13781.3 GPRESSURE: 2788700 459.056 -301.642 61.4348 -188.28 336.557 -247.537 44.4947 -349.426 -1482.27 PRESSAVG: 2788700 727.645 -8.14822 41.7289 -8.14822 480.877 -102.823 41.2749 -94.1402 -1247.95 GPRESSAVG: 2788700 715.045 -8.51643 31.5211 -4.04789 484.496 -93.1957 43.895 -106.122 -1241.84 ENERGY: 2788700 6465.4157 12199.2324 5030.5244 240.0391 -113291.0797 1118.1230 2.9777 0.0000 34997.7184 -53237.0490 306.6282 -88234.7674 -53061.0836 308.4630 -12413.8072 -228.8850 456793.6409 -13.1417 -14.0995 SMD 2788800 -17.1811 -4.682 -22.8518 0 -0 118.742 PRESSURE: 2788800 -11507 -247.029 124.154 -247.029 -12021.1 202.84 127.129 210.3 -12573.5 GPRESSURE: 2788800 944.893 -292.846 33.8393 -89.7026 274.303 253.316 41.1127 -81.985 -668.812 PRESSAVG: 2788800 716.203 -153.249 -93.0581 -153.249 574.778 -23.2123 -93.1462 -12.872 -1280.77 GPRESSAVG: 2788800 720.718 -163.144 -102.337 -140.718 581.922 -19.1927 -99.3694 -15.5962 -1292.64 ENERGY: 2788800 6387.0161 12209.8076 5054.1793 255.6176 -113550.9533 1300.4697 2.5702 0.0000 35103.0121 -53238.2807 307.5508 -88341.2928 -53047.0427 307.9239 -12033.8957 183.4613 455308.5889 3.4034 3.3340 SMD 2788900 -16.7977 -4.93064 -22.4818 0 0 -10.153 PRESSURE: 2788900 -11517.4 -258.943 306.495 -258.943 -11881.3 239.398 311.342 241.645 -13247.5 GPRESSURE: 2788900 992.008 -121.863 23.1139 -162.246 436.327 -49.8055 25.42 -111.654 -1149.69 PRESSAVG: 2788900 633.867 -30.2368 9.83475 -30.2368 519.984 -5.29296 11.8479 0.255698 -1228.95 GPRESSAVG: 2788900 631.813 -11.7197 23.4308 -38.521 525.618 -16.1146 19.0272 3.48336 -1226.6 ENERGY: 2788900 6403.7918 12155.8461 4962.4871 245.5123 -113681.8825 1342.5175 1.1502 0.0000 35354.4368 -53216.1407 309.7536 -88570.5775 -53037.5633 308.6060 -12215.3724 92.8829 455853.8252 -25.0341 -23.0551 SMD 2789000 -16.5699 -4.78451 -22.6505 0 -0 48.1118 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2789000 -12021.4 -54.2118 419.794 -54.2118 -11178.2 159.543 421.017 161.696 -13485.7 GPRESSURE: 2789000 223.125 -16.229 208.814 117.221 717.975 -26.7958 175.563 -238.496 -1486.69 PRESSAVG: 2789000 624.067 -17.3908 140.321 -17.3908 564.698 4.34451 144.78 7.1945 -1180.81 GPRESSAVG: 2789000 617.757 -21.4058 133.563 -17.6979 559.544 21.7685 138.13 -1.98747 -1178.35 TIMING: 2789000 CPU: 35086.3, 0.0228814/step Wall: 35086.3, 0.0228814/step, 28.4111 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2789000 6340.2155 12369.5521 4984.6257 246.3866 -113304.6682 1147.2174 1.0505 0.0000 35105.5446 -53110.0759 307.5729 -88215.6205 -52920.7791 308.9703 -12228.4129 -181.8642 457000.2822 2.6527 -0.3481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2789000 WRITING COORDINATES TO DCD FILE AT STEP 2789000 WRITING COORDINATES TO RESTART FILE AT STEP 2789000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2789000 FINISHED WRITING RESTART VELOCITIES SMD 2789100 -17.3732 -5.19793 -22.5455 0 -0 11.2808 PRESSURE: 2789100 -11809.4 49.2867 -126.12 49.2867 -12220 287.05 -124.416 282.107 -13427.6 GPRESSURE: 2789100 220.74 -58.9466 -231.932 -100.705 -36.4389 290.036 -230.776 82.7067 -1350.48 PRESSAVG: 2789100 609.979 -59.861 73.6298 -59.861 597.664 30.8021 73.7951 29.9051 -1187.39 GPRESSAVG: 2789100 615.23 -67.7163 64.2986 -65.5538 596.568 26.5019 81.4134 34.167 -1188.2 ENERGY: 2789100 6371.6786 12143.5729 5012.1688 255.1513 -113228.3144 1016.5661 1.4403 0.0000 35322.0125 -53105.7238 309.4695 -88427.7363 -52916.7469 308.2651 -12485.6874 -388.7272 457139.3298 6.7513 7.8669 SMD 2789200 -17.5114 -5.58519 -22.1013 0 0 -143.375 PRESSURE: 2789200 -11202.3 -75.8473 398.704 -75.8473 -11536.9 431.135 402.893 432.505 -13214 GPRESSURE: 2789200 844.672 -77.9992 295.784 -203.583 713.439 425.959 125.325 72.5598 -972.257 PRESSAVG: 2789200 617.169 -44.5783 118.029 -44.5783 486.075 77.2204 119.991 73.0856 -1135.36 GPRESSAVG: 2789200 625.732 -37.2184 124.493 -44.1878 479.434 71.3577 106.395 85.5926 -1132.89 ENERGY: 2789200 6345.7882 12272.0563 5006.8538 242.0672 -113494.5213 1415.7431 1.1125 0.0000 35077.6584 -53133.2417 307.3286 -88210.9001 -52946.7898 309.0179 -11984.4221 195.2846 456106.7021 -10.7061 -9.2414 SMD 2789300 -17.4543 -5.91102 -22.1262 0 0 -135.066 PRESSURE: 2789300 -11668 165.017 -72.1047 165.017 -11496.6 264.736 -71.4605 276.077 -13040.5 GPRESSURE: 2789300 661.058 -56.5636 -247.655 44.2463 742.214 86.342 -176.666 80.6483 -984.445 PRESSAVG: 2789300 691.87 -39.3086 -45.0011 -39.3086 510.706 164.192 -41.2521 171.951 -1192.22 GPRESSAVG: 2789300 690.952 -36.683 -43.5785 -34.8145 515.308 161.131 -31.3823 162.018 -1193.51 ENERGY: 2789300 6409.0636 12291.5023 4987.9834 255.5176 -113654.1387 1399.7773 1.2732 0.0000 35159.1436 -53149.8778 308.0425 -88309.0214 -52966.1804 309.0372 -12068.3524 139.6090 455879.8986 3.4526 4.2516 SMD 2789400 -16.9268 -5.73482 -22.0144 0 0 -174.244 PRESSURE: 2789400 -11129.9 136.424 -243.876 136.424 -11741.2 411.058 -240.989 424.655 -12812.5 GPRESSURE: 2789400 1189.71 0.367871 -220.382 30.8755 769.167 418.94 -293.026 70.9737 -561.697 PRESSAVG: 2789400 629.939 24.6032 83.7024 24.6032 473.865 150.983 88.8234 164.413 -1169.1 GPRESSAVG: 2789400 629.693 18.136 93.5597 14.0012 476.58 152.739 85.247 174.081 -1163.53 ENERGY: 2789400 6308.8250 12164.9638 4998.9302 255.0377 -113478.9490 1321.2841 1.9306 0.0000 35201.5795 -53226.3980 308.4143 -88427.9776 -53039.7115 308.7125 -11894.5432 465.7257 455624.7358 -21.7667 -19.0865 SMD 2789500 -16.5218 -5.26579 -22.4768 0 0 -13.9572 PRESSURE: 2789500 -11800.5 27.8018 -102.321 27.8018 -11690 405.143 -103.228 409.352 -13790.5 GPRESSURE: 2789500 702.705 -81.1455 -37.0269 36.6549 700.006 291.181 -178.651 213.574 -1519.95 PRESSAVG: 2789500 801.233 15.9457 -25.3963 15.9457 540.857 117.384 -22.5752 125.5 -1238.37 GPRESSAVG: 2789500 797.502 15.9971 -28.1112 22.2916 537.017 121.507 -11.2444 115.497 -1247.14 ENERGY: 2789500 6462.5947 12205.9389 4966.1557 248.2081 -113455.3341 1172.6855 1.5081 0.0000 35261.7306 -53136.5125 308.9414 -88398.2431 -52954.2704 308.4280 -12427.0028 -39.0794 455296.3139 34.5739 29.1248 SMD 2789600 -16.4707 -5.26777 -22.628 0 -0 38.2043 PRESSURE: 2789600 -11776.1 -2.86722 362.844 -2.86722 -11572.3 76.9318 354.825 82.0359 -12751.6 GPRESSURE: 2789600 357.399 -68.2331 415.036 -93.0719 613.649 63.5455 275.901 123.947 -728.464 PRESSAVG: 2789600 609.491 -32.4557 48.7715 -32.4557 604.969 157.06 41.1609 159.428 -1164.1 GPRESSAVG: 2789600 602.093 -34.3321 42.3634 -17.3963 603.833 151.696 30.9993 153.311 -1170.86 ENERGY: 2789600 6402.2387 12158.4598 4963.9145 259.6393 -113374.6074 1197.1298 1.4334 0.0000 35187.9468 -53203.8449 308.2949 -88391.7917 -53013.1235 308.4489 -12033.3182 80.8614 456081.6621 16.7861 11.6876 SMD 2789700 -16.8349 -5.84088 -22.3048 0 0 -74.406 PRESSURE: 2789700 -11933.9 631.562 130.099 631.562 -11520.6 -69.5662 127.012 -59.1828 -12405.4 GPRESSURE: 2789700 420.037 329.526 257.557 503.61 341.41 -282.635 177.61 -162.006 -762.894 PRESSAVG: 2789700 637.868 100.665 160.483 100.665 546.859 143.297 158.698 156.333 -1154.12 GPRESSAVG: 2789700 644.1 105.794 155.544 79.6428 544.825 148.481 161.108 167.911 -1148.91 ENERGY: 2789700 6386.9551 12193.9199 5023.9063 276.0606 -113331.4070 1289.3170 0.8862 0.0000 35006.2061 -53154.1559 306.7026 -88160.3620 -52969.5602 308.2855 -11953.3159 -0.4823 456116.3000 10.2040 13.3375 SMD 2789800 -17.0157 -6.26246 -22.1821 0 0 -117.38 PRESSURE: 2789800 -11569.1 122.843 -287.127 122.843 -11833 216.075 -285.444 220.838 -13219.6 GPRESSURE: 2789800 538.006 109.432 -251.404 -25.981 415.728 -14.6386 -230.484 197.832 -1176.12 PRESSAVG: 2789800 637.806 114.402 149.812 114.402 527.694 80.6133 148.42 89.506 -1194.26 GPRESSAVG: 2789800 644.163 101.033 158.207 119.406 530.922 74.4537 153.128 98.3234 -1198.39 ENERGY: 2789800 6365.9967 12163.6254 5000.1883 239.2153 -113312.1946 1200.5575 1.1579 0.0000 35220.9937 -53120.4599 308.5844 -88341.4536 -52937.1080 307.9388 -12207.2261 -74.1281 456046.4824 -9.5873 -7.7690 SMD 2789900 -16.6462 -6.39184 -22.0069 0 0 -178.602 PRESSURE: 2789900 -11608.4 0.552474 174.664 0.552474 -12162 -12.7728 175.536 -6.5908 -13437.3 GPRESSURE: 2789900 384.64 -36.9635 356.051 -202.927 60.9316 67.3094 201.748 -130.857 -1430.25 PRESSAVG: 2789900 773.107 65.1495 70.1815 65.1495 501.195 189.415 67.2338 193.419 -1200.05 GPRESSAVG: 2789900 759.555 66.287 68.425 62.1215 506.755 194.665 69.5258 189.443 -1190.62 ENERGY: 2789900 6389.0023 12139.5983 5038.4475 244.4372 -113071.3866 1035.5582 1.1698 0.0000 35129.4709 -53093.7024 307.7826 -88223.1733 -52903.0923 308.9219 -12402.5794 -328.2257 456931.9657 24.7499 25.2300 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2790000 -16.3794 -6.27773 -22.1758 0 0 -120.272 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2790000 -11402.7 138.301 258.294 138.301 -11806.4 168.542 253.477 167.218 -13424.3 GPRESSURE: 2790000 988.26 88.8417 43.8956 55.9377 508.83 12.1245 -7.88847 24.8653 -1136.36 PRESSAVG: 2790000 666.57 -15.7672 82.7748 -15.7672 547.167 -56.9449 83.1305 -55.0416 -1201.63 GPRESSAVG: 2790000 668.47 -4.68129 79.9878 -14.6514 554.129 -59.6342 66.3953 -52.2256 -1200.68 TIMING: 2790000 CPU: 35109.2, 0.0228978/step Wall: 35109.2, 0.0228978/step, 28.425 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790000 6374.3714 12123.4440 4992.8679 250.5619 -113482.0884 1298.6638 0.4124 0.0000 35349.8949 -53091.8721 309.7138 -88441.7670 -52901.6849 308.8220 -12211.1281 120.2439 455617.6968 4.0343 7.3064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2790000 WRITING COORDINATES TO DCD FILE AT STEP 2790000 WRITING COORDINATES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART VELOCITIES SMD 2790100 -16.4249 -5.94629 -22.1932 0 0 -114.585 PRESSURE: 2790100 -11555.6 50.7443 454.995 50.7443 -11806.8 273.267 451.202 273.124 -13634.2 GPRESSURE: 2790100 516.721 155.244 128.361 186.601 419.972 174.836 244.437 65.312 -1304.81 PRESSAVG: 2790100 713.056 13.5617 39.2807 13.5617 563.056 140.38 32.3139 139.343 -1193.74 GPRESSAVG: 2790100 711.607 9.17639 39.8865 12.507 556.151 143.965 40.5273 130.289 -1189.94 ENERGY: 2790100 6397.0956 12184.0943 5026.5368 238.0957 -113502.9252 1353.6344 0.2525 0.0000 35287.6622 -53015.5537 309.1685 -88303.2159 -52824.3988 309.3556 -12332.2106 -122.7043 456285.8703 27.4586 25.9394 SMD 2790200 -16.7736 -5.4641 -22.2519 0 0 -94.5094 PRESSURE: 2790200 -11358 -75.718 86.6263 -75.718 -10941.6 20.2151 88.4119 20.3856 -13074.4 GPRESSURE: 2790200 776.868 37.261 -67.0069 70.4564 961.542 26.0775 -9.52772 -22.0459 -1000.54 PRESSAVG: 2790200 601.637 -49.4634 40.5932 -49.4634 490.327 31.5885 40.9303 33.6416 -1152.87 GPRESSAVG: 2790200 602.074 -57.0044 57.8501 -44.4939 484.526 24.5981 30.4693 43.5989 -1164.81 ENERGY: 2790200 6414.7019 12184.6562 5010.3525 244.7245 -113364.0781 1377.2455 0.3757 0.0000 35135.9073 -52996.1144 307.8390 -88132.0217 -52805.1287 309.2873 -11791.2966 245.9570 457274.1606 -20.3019 -26.0684 SMD 2790300 -16.5059 -5.49006 -22.578 0 -0 18.4193 PRESSURE: 2790300 -11499.8 -207.634 356.14 -207.634 -11347.5 -101.299 347.088 -91.2354 -13617.6 GPRESSURE: 2790300 624.467 -170.619 196.57 -26.8564 976.251 -34.1286 98.7258 36.2404 -1623 PRESSAVG: 2790300 768.687 -9.20725 108.989 -9.20725 500.614 66.1928 106.163 72.1115 -1239.72 GPRESSAVG: 2790300 768.713 -3.93471 106.982 -12.0552 510.839 69.7873 111.633 57.5643 -1242.94 ENERGY: 2790300 6482.3659 12264.8231 4934.1946 247.0327 -113194.5329 1182.2050 1.1038 0.0000 35036.7959 -53046.0119 306.9706 -88082.8078 -52861.8467 308.3021 -12154.9849 -7.4256 456564.5012 9.8617 12.2025 SMD 2790400 -16.4481 -4.96382 -22.3545 0 0 -59.5717 PRESSURE: 2790400 -11027.4 35.7326 -57.1257 35.7326 -11521.1 2.45798 -62.6528 14.6859 -13267.7 GPRESSURE: 2790400 1168.41 109.692 -128.566 128.128 759.366 -1.6112 -30.9943 127.316 -1137.96 PRESSAVG: 2790400 630.984 -47.1242 -4.23245 -47.1242 444.575 -38.2032 -11.2105 -27.1393 -1089.27 GPRESSAVG: 2790400 632.937 -42.6155 -14.3768 -42.2874 443.594 -31.7578 -5.80257 -22.3198 -1087.42 ENERGY: 2790400 6365.9708 12160.1128 4954.9972 239.5981 -113212.3062 1254.5554 1.4420 0.0000 35220.3798 -53015.2501 308.5791 -88235.6298 -52823.9493 308.9100 -11938.7300 263.2714 456602.0028 -4.5721 -3.6292 SMD 2790500 -16.8314 -4.93104 -22.2628 0 0 -91.7875 PRESSURE: 2790500 -12330.6 -60.0523 80.2115 -60.0523 -11768.4 -344.114 81.8519 -331.963 -13600.9 GPRESSURE: 2790500 -6.36325 101.318 133.41 59.7595 309.091 -170.552 44.4927 -40.9156 -1451.89 PRESSAVG: 2790500 740.572 68.1021 47.4463 68.1021 453.823 -9.30971 45.579 0.767401 -1206.67 GPRESSAVG: 2790500 737.432 60.2066 48.3144 70.0542 446.215 -12.1313 51.9891 7.32787 -1196.24 ENERGY: 2790500 6398.1197 12091.8249 5022.4491 242.5626 -113268.4699 1130.9421 0.7484 0.0000 35428.5167 -52953.3064 310.4026 -88381.8232 -52763.9702 309.1654 -12566.6072 -383.0543 456729.2386 -4.0918 -4.1980 SMD 2790600 -17.1631 -5.45382 -22.0338 0 0 -171.669 PRESSURE: 2790600 -11710.3 205.135 36.2417 205.135 -11314.5 -174.397 41.958 -160.448 -12936.2 GPRESSURE: 2790600 772.494 155.297 -79.4106 128.362 1007.45 -146.563 -93.2946 -166.189 -459.042 PRESSAVG: 2790600 628.498 81.9429 37.6466 81.9429 523.2 -45.598 43.7998 -31.9899 -1120.99 GPRESSAVG: 2790600 637.346 88.0802 45.4226 77.1042 527.275 -52.8461 31.1026 -28.9503 -1120.77 ENERGY: 2790600 6384.4243 12260.0986 4986.6574 246.2534 -113747.2177 1606.7120 1.7286 0.0000 35267.1261 -52994.2172 308.9886 -88261.3434 -52809.5110 308.9885 -11986.9997 440.3012 455145.1937 10.2362 14.6185 SMD 2790700 -17.3749 -6.05777 -22.0536 0 0 -165.157 PRESSURE: 2790700 -11744.8 -267.979 -56.8157 -267.979 -11514.2 194.455 -48.8771 207.675 -13634.4 GPRESSURE: 2790700 482.527 -62.3861 35.9894 -178.979 566.074 363.191 -20.3146 229.286 -1469.73 PRESSAVG: 2790700 614.625 70.6792 -15.4149 70.6792 597.685 -36.2031 -6.38399 -23.6549 -1179.57 GPRESSAVG: 2790700 614.169 73.5545 -26.2246 62.157 591.363 -28.8043 1.74157 -43.6083 -1183.43 ENERGY: 2790700 6395.9747 12288.2000 4967.9200 241.9831 -112963.4957 1024.2255 1.1658 0.0000 34970.0527 -53073.9738 306.3859 -88044.0265 -52890.0336 309.1074 -12297.7766 -140.3769 455713.9013 10.9146 7.3677 SMD 2790800 -17.2135 -6.24047 -21.7156 0 0 -282.926 PRESSURE: 2790800 -11926.4 395.207 -78.7035 395.207 -11266.8 -6.04172 -71.0816 -1.02518 -13359.1 GPRESSURE: 2790800 823.704 424.219 11.2526 330.365 847.191 119.784 -170.646 -21.6748 -1247.85 PRESSAVG: 2790800 558.006 88.4488 -62.8966 88.4488 614.101 24.0501 -54.6555 31.6761 -1173.79 GPRESSAVG: 2790800 553.494 86.4879 -51.8285 91.9431 607.56 23.0164 -60.9881 46.9186 -1174.68 ENERGY: 2790800 6478.7870 12236.2649 5015.1994 255.8532 -113232.9234 1127.7264 0.6988 0.0000 35014.5221 -53103.8716 306.7755 -88118.3937 -52919.8196 308.3830 -12184.1102 141.0166 455188.7495 -0.5611 -4.5414 SMD 2790900 -16.8587 -5.8363 -21.9553 0 0 -199.988 PRESSURE: 2790900 -11272.9 -97.9394 -170.132 -97.9394 -12335.6 189.294 -171.568 187.469 -13968.7 GPRESSURE: 2790900 851.908 -112.237 -100.567 38.7002 22.4059 95.8011 -228.993 24.9555 -1586.8 PRESSAVG: 2790900 768.851 32.4605 -21.2983 32.4605 445.778 90.4342 -19.4921 91.2443 -1160.32 GPRESSAVG: 2790900 764.474 29.4895 -20.2189 43.3048 451.11 84.6332 -10.3328 83.8999 -1160.79 ENERGY: 2790900 6462.5125 12181.3461 5003.2561 235.0062 -113453.7145 1114.6061 0.3570 0.0000 35350.7865 -53105.8441 309.7216 -88456.6306 -52926.6892 309.3248 -12525.7114 -237.4961 456240.1778 18.1020 18.2645 SMD 2791000 -16.7963 -5.6533 -22.3212 0 0 -73.2398 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2791000 -11253.8 -350.11 66.5878 -350.11 -11846.4 50.9805 62.448 55.194 -13378.5 GPRESSURE: 2791000 724.366 -384.381 -35.4968 -7.16286 352.203 3.67754 -6.14489 -75.928 -1240.22 PRESSAVG: 2791000 860.648 104.169 103.454 104.169 465.863 -5.35843 99.0963 -1.38787 -1262.63 GPRESSAVG: 2791000 868.061 105.273 95.1701 98.8354 475.652 -2.91578 95.8428 -0.48696 -1265.49 TIMING: 2791000 CPU: 35132.3, 0.023037/step Wall: 35132.3, 0.023037/step, 28.5915 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2791000 6397.2176 12241.6102 4987.2626 239.3696 -113727.2625 1440.7270 0.8019 0.0000 35272.3647 -53147.9089 309.0345 -88420.2736 -52969.0218 310.2881 -12159.6056 -54.5506 456782.9220 21.2953 26.0729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2791000 WRITING COORDINATES TO DCD FILE AT STEP 2791000 WRITING COORDINATES TO RESTART FILE AT STEP 2791000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2791000 FINISHED WRITING RESTART VELOCITIES SMD 2791100 -16.662 -6.04686 -22.3943 0 0 -48.1713 PRESSURE: 2791100 -11500.4 -151.533 -343.963 -151.533 -11802.3 -43.1162 -348.741 -41.5988 -12812.7 GPRESSURE: 2791100 578.836 -18.8432 -320.594 -73.0609 713.136 23.8497 -284.249 12.6199 -1083.29 PRESSAVG: 2791100 763.777 -59.6922 25.7367 -59.6922 508.128 94.866 23.0588 98.414 -1182.99 GPRESSAVG: 2791100 751.707 -55.1519 25.0665 -56.7904 501.323 95.2565 20.5022 104.442 -1187.06 ENERGY: 2791100 6306.9034 12223.7406 4975.8783 220.2405 -113730.9702 1322.1610 0.4089 0.0000 35540.1100 -53141.5274 311.3803 -88681.6375 -52947.5526 309.4088 -12038.4619 69.5597 456129.9178 29.6381 21.9885 SMD 2791200 -16.8551 -6.02815 -22.6043 0 -0 24.4198 PRESSURE: 2791200 -11309.1 -232.218 -82.1767 -232.218 -11958.1 437.369 -79.3308 443.397 -13587.6 GPRESSURE: 2791200 572.267 134.351 59.0599 23.7917 504.661 298.429 83.3396 444.519 -1334.83 PRESSAVG: 2791200 753.278 -25.2031 15.5016 -25.2031 473.948 43.8685 10.8034 50.3906 -1228.74 GPRESSAVG: 2791200 758.985 -23.5268 15.2586 -33.8732 472.799 46.5817 9.16197 47.9581 -1219.73 ENERGY: 2791200 6400.2140 12194.3431 4994.7421 247.7169 -113612.3735 1274.2975 0.2072 0.0000 35292.1335 -53208.7191 309.2077 -88500.8526 -53021.4177 309.9058 -12284.9039 -85.9680 456422.2199 -0.5047 4.0193 LDB: ============= START OF LOAD BALANCING ============== 35144.5 LDB: ============== END OF LOAD BALANCING =============== 35144.5 SMD 2791300 -16.8924 -5.46335 -22.7726 0 -0 82.5438 PRESSURE: 2791300 -10944.1 -372.022 -47.5582 -372.022 -11528.2 156.314 -51.5257 164.352 -13392 GPRESSURE: 2791300 1048.07 -213.966 1.48935 -193.591 619.154 56.1317 -43.033 148.042 -1161.31 PRESSAVG: 2791300 594.431 6.4198 -55.0105 6.4198 576.288 191.2 -56.0521 197.471 -1182.66 GPRESSAVG: 2791300 603.985 0.523157 -55.4333 16.4183 576.011 192.543 -55.6736 190.838 -1183.53 ENERGY: 2791300 6469.8532 12098.7908 5007.6021 269.2350 -113337.5972 1278.7437 0.2912 0.0000 35005.5272 -53207.5539 306.6967 -88213.0811 -53015.0313 308.2705 -11954.7681 168.6385 456711.3234 -3.9813 -1.1765 LDB: ============= START OF LOAD BALANCING ============== 35146.8 LDB: TIME 35146.8 LOAD: AVG 1.51202 MAX 1.55235 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23136 LDB: TIME 35146.8 LOAD: AVG 1.51202 MAX 1.55235 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23136 LDB: ============== END OF LOAD BALANCING =============== 35146.8 SMD 2791400 -16.9061 -5.33933 -22.5636 0 -0 9.58575 PRESSURE: 2791400 -11599.7 -190.728 -144.167 -190.728 -11755.1 75.8544 -147.879 81.9554 -13341.6 GPRESSURE: 2791400 706.373 -356.276 -74.1762 -242.798 474.483 -57.4366 -155.919 143.534 -1097.33 PRESSAVG: 2791400 583.734 -84.5675 -124.56 -84.5675 502.841 -11.3791 -127.845 -1.23248 -1136.55 GPRESSAVG: 2791400 577.102 -89.0139 -133 -82.07 503.557 -10.904 -122.495 -3.40895 -1137.29 ENERGY: 2791400 6380.5721 12279.6009 4973.4880 244.9293 -113600.2552 1371.0957 0.6378 0.0000 35221.0707 -53128.8607 308.5851 -88349.9314 -52940.5013 309.0965 -12232.1131 27.8411 456152.3405 -16.6567 -18.8772 SMD 2791500 -16.8409 -5.87986 -22.6924 0 -0 53.9896 PRESSURE: 2791500 -11626.3 290.855 226.576 290.855 -11762.9 -44.654 224.196 -36.0806 -13577.4 GPRESSURE: 2791500 560.61 20.173 62.6706 89.7434 255.568 -88.9992 32.876 38.394 -1531.69 PRESSAVG: 2791500 712.218 -54.0291 46.181 -54.0291 588.911 8.69176 42.2779 17.3485 -1367.1 GPRESSAVG: 2791500 715.985 -54.3695 55.6411 -65.2383 584.214 0.402883 36.8626 32.9801 -1363.34 ENERGY: 2791500 6461.0401 12141.8805 5037.5371 250.6025 -113255.9287 1162.2112 0.3320 0.0000 35135.1290 -53067.1964 307.8321 -88202.3254 -52886.1647 308.7118 -12322.1684 -238.5050 456457.5484 -21.9900 -21.0483 SMD 2791600 -16.787 -5.60545 -22.4296 0 0 -37.6576 PRESSURE: 2791600 -11629.5 73.2015 29.8028 73.2015 -11491.7 46.6249 28.1011 45.611 -13182.6 GPRESSURE: 2791600 633.431 91.5248 47.596 -162.262 728.221 272.049 -14.7762 139.277 -1206.84 PRESSAVG: 2791600 592.643 -16.2884 66.7004 -16.2884 488.668 23.1731 64.821 24.2359 -1044.77 GPRESSAVG: 2791600 593.796 -4.92127 72.5262 -9.05369 490.444 29.9443 58.0859 9.13681 -1046.64 ENERGY: 2791600 6419.1284 12110.5503 4973.6296 240.9920 -113482.9917 1365.1132 0.4693 0.0000 35410.4498 -52962.6593 310.2443 -88373.1090 -52775.9607 309.7243 -12101.2545 51.6043 456750.6933 12.1800 12.5318 SMD 2791700 -16.9207 -5.53917 -22.4556 0 0 -28.9878 PRESSURE: 2791700 -11251.5 433.468 -355.891 433.468 -11856.6 -56.6783 -353.549 -55.7271 -13120.4 GPRESSURE: 2791700 808.721 127.55 -265.472 13.0964 609.373 115.376 -202.198 49.0326 -1056.96 PRESSAVG: 2791700 615.077 72.7377 -9.14529 72.7377 560.07 107.633 -7.74102 110.282 -1132 GPRESSAVG: 2791700 609.433 63.4789 -5.34392 74.2702 557.243 107.944 1.10782 105.216 -1129.61 ENERGY: 2791700 6479.6583 12207.9792 5008.4274 269.9501 -113584.5607 1416.6287 0.8076 0.0000 35283.0972 -52918.0122 309.1286 -88201.1094 -52736.1339 310.2670 -12076.1608 120.3796 456665.6716 14.3815 12.3538 SMD 2791800 -17.1357 -5.62085 -22.3712 0 0 -58.6403 PRESSURE: 2791800 -11267.2 384.523 165.927 384.523 -11264.5 274.017 166.516 272.948 -12463.6 GPRESSURE: 2791800 880.173 170.258 -8.10647 233.731 1012.84 157.454 96.1375 139.42 -606.035 PRESSAVG: 2791800 655.458 14.096 -18.8672 14.096 596.636 93.9022 -16.1729 95.9182 -1225.28 GPRESSAVG: 2791800 651.166 22.4842 -26.4043 11.107 596.539 88.1319 -14.8251 96.7311 -1230.54 ENERGY: 2791800 6438.8296 12161.4208 4968.8054 264.3889 -113745.9267 1606.4259 2.0311 0.0000 35351.2808 -52952.7442 309.7259 -88304.0250 -52770.1166 310.9225 -11665.1124 428.9939 455769.2162 8.9391 5.7213 SMD 2791900 -17.4189 -5.62379 -22.1711 0 0 -128.504 PRESSURE: 2791900 -11906.9 -28.0677 186.203 -28.0677 -11569.9 -28.9743 179.136 -25.6126 -13604.1 GPRESSURE: 2791900 53.9197 17.9066 181.331 -103.494 298.835 -83.081 188.987 -80.3334 -1457.44 PRESSAVG: 2791900 657.634 14.5492 2.22039 14.5492 581.014 124.172 -0.297249 126.325 -1187.75 GPRESSAVG: 2791900 668.436 12.7133 -5.87344 13.3945 578.926 120.733 0.560254 145.236 -1183.56 ENERGY: 2791900 6525.7374 12356.1324 5021.2477 257.9294 -113439.7903 1175.9354 1.6658 0.0000 35142.1725 -52958.9697 307.8939 -88101.1421 -52774.8611 310.4104 -12360.2704 -368.2289 456305.1397 16.9646 21.2681 SMD 2792000 -17.2939 -5.47844 -22.4215 0 0 -41.8461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2792000 -11133.4 134.943 227.61 134.943 -11556.6 328.536 222.948 323.456 -13195.3 GPRESSURE: 2792000 893.849 45.9141 226.139 -78.0288 674.924 313.082 250.204 255.922 -981.113 PRESSAVG: 2792000 690.976 -0.674148 57.5598 -0.674148 506.897 149.768 52.6458 150.229 -1246.97 GPRESSAVG: 2792000 685.783 0.261947 68.5886 4.3971 507.014 161.285 45.172 147.566 -1243.09 TIMING: 2792000 CPU: 35155.2, 0.0229295/step Wall: 35155.2, 0.0229295/step, 28.4517 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2792000 6519.4026 12234.4493 5012.3309 257.5443 -113259.1871 1087.9356 0.5142 0.0000 35222.1817 -52924.8285 308.5948 -88147.0102 -52738.7865 309.7185 -11961.7948 195.8867 456258.1025 -16.3643 -16.7648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2792000 WRITING COORDINATES TO DCD FILE AT STEP 2792000 WRITING COORDINATES TO RESTART FILE AT STEP 2792000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2792000 FINISHED WRITING RESTART VELOCITIES SMD 2792100 -16.9841 -4.57077 -22.6284 0 -0 29.6591 PRESSURE: 2792100 -11399.6 23.8049 271.923 23.8049 -11486.5 -30.1502 265.861 -22.4516 -13814.1 GPRESSURE: 2792100 808.868 61.3932 135.326 9.393 730.049 81.7546 336.201 92.1191 -1415.28 PRESSAVG: 2792100 639.532 85.209 9.69665 85.209 493.75 131.993 4.4634 135.731 -1118.18 GPRESSAVG: 2792100 632.75 84.8925 6.20684 83.8757 500.986 122.211 8.9735 127.575 -1120.1 ENERGY: 2792100 6392.1285 12337.4223 5047.1874 236.7571 -113501.5414 1274.7697 0.8575 0.0000 35254.2280 -52958.1909 308.8756 -88212.4190 -52777.7441 309.5796 -12233.3781 41.2126 456301.0844 5.0342 4.5451 SMD 2792200 -17.1024 -4.77243 -22.7357 0 -0 66.5822 PRESSURE: 2792200 -11323.1 -199.901 17.2635 -199.901 -11368.7 38.161 18.2704 54.2122 -12843.9 GPRESSURE: 2792200 850.547 -133.965 -203.266 -96.6913 834.827 105.766 4.71927 157.584 -764.527 PRESSAVG: 2792200 623.828 91.4985 8.99858 91.4985 638.278 124.263 6.62825 136.342 -1274.41 GPRESSAVG: 2792200 632.6 85.9039 2.82905 92.244 632.022 123.409 17.774 138.371 -1272.5 ENERGY: 2792200 6444.4787 12307.0124 4978.8672 240.8511 -113425.4230 1453.9136 0.8964 0.0000 35096.6968 -52902.7066 307.4954 -87999.4035 -52717.0172 309.9544 -11845.2494 306.9494 456876.7351 -4.1005 -2.6270 SMD 2792300 -17.3674 -4.9616 -22.7958 0 -0 87.1318 PRESSURE: 2792300 -11761.4 47.1455 -276.288 47.1455 -12050.7 -80.3926 -271.066 -65.5913 -13064.9 GPRESSURE: 2792300 545.58 138.539 -98.8956 126.264 405.943 -68.0861 -230.141 20.9739 -947.702 PRESSAVG: 2792300 709.372 41.8617 16.9082 41.8617 535.38 40.5914 20.1384 56.4363 -1213.04 GPRESSAVG: 2792300 706.617 37.7827 25.879 43.9108 539.804 41.5601 5.77741 57.9037 -1223.81 ENERGY: 2792300 6412.7361 12237.4408 4997.5993 248.5210 -113587.6513 1294.8692 1.1484 0.0000 35476.6070 -52918.7294 310.8240 -88395.3364 -52736.7045 310.2812 -12292.3488 1.2739 455733.2823 10.5711 7.5356 SMD 2792400 -17.2994 -5.13106 -22.5996 0 -0 18.6257 PRESSURE: 2792400 -11627.2 -89.3292 55.7231 -89.3292 -11573.7 45.7445 52.4271 56.3253 -13820.5 GPRESSURE: 2792400 626.348 9.08363 104.675 -72.5624 588.259 62.4412 103.32 2.28257 -1593.62 PRESSAVG: 2792400 666.264 91.9248 7.25054 91.9248 592.133 16.137 9.15488 27.8071 -1223.99 GPRESSAVG: 2792400 666.991 88.1919 1.35902 84.2432 584.776 18.667 27.11 30.2666 -1218.78 ENERGY: 2792400 6486.5916 12214.9030 5016.0377 242.6463 -113470.9757 1307.2558 1.4909 0.0000 35264.8161 -52937.2342 308.9684 -88202.0504 -52751.1914 309.9086 -12340.4674 -126.3368 455300.4145 11.4698 10.9965 SMD 2792500 -16.9652 -5.29073 -22.4838 0 0 -21.9524 PRESSURE: 2792500 -11148.9 0.673223 83.2642 0.673223 -11599.4 183.006 72.0086 191.194 -12828 GPRESSURE: 2792500 775.694 98.4065 86.884 -98.7379 1062.88 268.133 197.332 297.776 -743.944 PRESSAVG: 2792500 627.562 96.639 -20.8086 96.639 513.259 -14.4309 -27.397 -6.61651 -1199.19 GPRESSAVG: 2792500 621.903 103.954 -20.7565 93.0182 523.597 -5.92771 -35.2312 -9.67126 -1196.26 ENERGY: 2792500 6470.1150 12027.0408 4989.2086 264.7684 -113785.7417 1533.6153 1.4631 0.0000 35517.6501 -52981.8802 311.1836 -88499.5303 -52793.8814 310.0529 -11858.7897 364.8774 454086.1688 -19.4574 -16.9210 SMD 2792600 -16.8249 -5.17872 -22.6204 0 -0 25.1507 PRESSURE: 2792600 -10530.3 385.924 180.726 385.924 -11458.7 154.71 174.123 169.621 -13065.9 GPRESSURE: 2792600 1225.67 131.489 64.2124 147.941 926.541 62.6222 177.616 -6.78219 -899.359 PRESSAVG: 2792600 725.178 97.3427 54.4563 97.3427 479.518 17.5529 45.9772 28.7801 -1199.31 GPRESSAVG: 2792600 729.122 97.2146 47.0292 108.839 477.519 16.4097 55.7292 25.9632 -1198.83 ENERGY: 2792600 6344.9910 12273.2676 4989.1759 246.1615 -113695.8870 1413.1725 1.4389 0.0000 35352.0234 -53075.6563 309.7324 -88427.6797 -52885.3338 309.0869 -11684.9603 417.6176 454606.9681 1.7938 2.6052 SMD 2792700 -17.0308 -5.13471 -22.6155 0 -0 23.0865 PRESSURE: 2792700 -11278.7 6.30467 386.943 6.30467 -11921.3 -384.108 380.168 -364.888 -13581.2 GPRESSURE: 2792700 857.912 -105.169 263.235 -185.283 457.547 -71.9268 224.449 -261.867 -1257.4 PRESSAVG: 2792700 658.727 137.777 50.4082 137.777 517.735 68.5098 45.4095 86.9649 -1132.1 GPRESSAVG: 2792700 669.586 139.843 61.1752 126.925 515.85 69.0226 28.324 89.065 -1134.31 ENERGY: 2792700 6472.9209 12170.9180 5023.0621 239.5553 -113525.9865 1246.2390 1.1793 0.0000 35235.8944 -53136.2175 308.7150 -88372.1119 -52952.8060 308.4910 -12260.3737 19.3520 455277.4703 14.7884 17.0408 SMD 2792800 -17.4531 -4.97927 -22.7317 0 -0 63.1182 PRESSURE: 2792800 -11395.9 385.667 380.404 385.667 -12456.5 79.2907 371.166 95.3937 -13073.9 GPRESSURE: 2792800 732.401 162.204 157.434 197.041 92.7252 10.6202 252.622 200.943 -1059.5 PRESSAVG: 2792800 685.651 97.6082 77.6113 97.6082 482.759 58.2692 69.2822 76.5282 -1137.88 GPRESSAVG: 2792800 681.479 95.3157 76.5372 95.1461 481.19 56.192 71.8787 66.33 -1137.62 ENERGY: 2792800 6418.3918 12421.2788 5057.1578 246.5565 -113559.7133 1248.6052 1.3199 0.0000 34999.1532 -53167.2501 306.6408 -88166.4032 -52982.9640 308.7776 -12308.8092 -78.1239 455650.6181 10.1769 8.3495 SMD 2792900 -17.4469 -4.77065 -22.9506 0 -0 138.836 PRESSURE: 2792900 -11826.5 449.293 -65.4508 449.293 -12095.4 -92.8841 -76.4176 -73.4185 -13571.5 GPRESSURE: 2792900 677.235 82.7026 -21.548 157.272 535.328 56.9605 -6.28808 -117.305 -1224.49 PRESSAVG: 2792900 641.073 151.317 46.5905 151.317 486.759 94.311 36.7475 112.55 -1161.49 GPRESSAVG: 2792900 632.091 143.12 43.7635 146.939 490.277 90.8554 38.6965 118.234 -1161.8 ENERGY: 2792900 6384.1004 12376.0768 5028.0794 227.9646 -113561.9853 1140.5738 1.5325 0.0000 35190.3079 -53213.3498 308.3156 -88403.6577 -53023.2374 308.7280 -12497.8106 -3.9762 456092.6695 -11.2191 -13.1437 SMD 2793000 -17.3862 -5.16354 -22.688 0 -0 47.2298 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2793000 -11375.6 451.581 -278.036 451.581 -11559.8 -94.4144 -278.971 -74.4098 -13500.2 GPRESSURE: 2793000 798.206 147.109 -239.533 243.775 568.562 216.623 -212.678 177.459 -1114.48 PRESSAVG: 2793000 662.021 103.993 50.9908 103.993 391.831 62.1508 45.3885 80.3396 -1080.54 GPRESSAVG: 2793000 665.438 115.835 49.5228 108.418 388.702 70.2486 42.6841 79.5131 -1088.64 TIMING: 2793000 CPU: 35178.1, 0.0228741/step Wall: 35178.1, 0.0228741/step, 28.3765 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2793000 6411.8883 12243.1790 5044.1679 252.5404 -113684.8313 1181.6597 1.3893 0.0000 35262.3588 -53287.6480 308.9469 -88550.0068 -53099.7944 309.4056 -12145.1826 84.0975 456060.7528 -8.8952 -11.4990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2793000 WRITING COORDINATES TO DCD FILE AT STEP 2793000 WRITING COORDINATES TO RESTART FILE AT STEP 2793000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2793000 FINISHED WRITING RESTART VELOCITIES SMD 2793100 -17.2352 -5.3972 -22.3035 0 0 -86.6735 PRESSURE: 2793100 -10816.5 284.729 423.995 284.729 -11579.1 -349.102 426.467 -325.858 -13251.6 GPRESSURE: 2793100 920.663 -12.247 158.8 -69.2363 410.958 -228.484 122.028 -79.7114 -1164.57 PRESSAVG: 2793100 640.567 105.49 -1.98291 105.49 528.749 10.931 -2.30271 30.4277 -1149.82 GPRESSAVG: 2793100 641.624 101.558 5.96859 122.695 523.087 5.13039 -3.99155 26.5022 -1145.41 ENERGY: 2793100 6427.1894 12281.2176 4958.4195 234.1929 -113578.8072 1229.9863 2.1414 0.0000 35246.2537 -53199.4065 308.8058 -88445.6601 -53011.0010 308.6647 -11882.4198 55.6843 455859.6063 6.4998 6.4352 SMD 2793200 -17.2798 -5.00191 -22.2501 0 0 -105.565 PRESSURE: 2793200 -11344.8 222.401 181.954 222.401 -11660.3 -136.694 184.13 -117.242 -13247.1 GPRESSURE: 2793200 674.422 53.4421 -50.1163 141.297 460.008 27.5776 98.455 24.2863 -1087.41 PRESSAVG: 2793200 562.295 69.8324 105.537 69.8324 568.346 -55.1106 105.474 -32.9556 -1121.67 GPRESSAVG: 2793200 570.765 71.8849 92.5655 60.0952 577.671 -61.7516 98.0349 -28.9499 -1123.27 ENERGY: 2793200 6309.1794 12282.8705 5007.4644 251.2440 -113559.5984 1289.6154 3.0301 0.0000 35239.6640 -53176.5306 308.7480 -88416.1946 -52988.8305 308.8993 -12084.0734 15.6737 455868.8212 2.9922 8.3903 SMD 2793300 -17.797 -5.10839 -22.6028 0 -0 16.6146 PRESSURE: 2793300 -11953.8 127.411 -64.8653 127.411 -11736 41.8104 -68.9333 57.0602 -13410.4 GPRESSURE: 2793300 282.203 39.11 70.2375 128.402 310.107 3.37056 -2.88581 12.957 -1404.6 PRESSAVG: 2793300 686.226 183.326 60.942 183.326 630.759 23.2471 57.5329 42.2256 -1194.64 GPRESSAVG: 2793300 681.109 197.145 62.0117 185.244 635.094 19.9577 61.9861 39.7707 -1189.58 ENERGY: 2793300 6307.3952 12287.1247 5020.8297 250.8115 -113739.8059 1339.2054 1.6147 0.0000 35294.9492 -53237.8754 309.2324 -88532.8246 -53044.1662 308.8664 -12366.7016 -270.7648 456047.3604 40.7819 42.2077 SMD 2793400 -17.595 -4.97755 -22.7563 0 -0 69.5878 PRESSURE: 2793400 -11537.5 23.0584 -34.8377 23.0584 -11983.3 -313.071 -45.4677 -302.838 -13064 GPRESSURE: 2793400 744.687 96.0682 -106.152 170.39 572.824 -77.5353 -192.462 -158.076 -974.267 PRESSAVG: 2793400 686.471 88.1737 41.8161 88.1737 487.846 -123.542 33.88 -110.912 -1113.58 GPRESSAVG: 2793400 693.01 80.6059 46.4185 88.273 479.257 -107.829 39.3716 -109.608 -1114.3 ENERGY: 2793400 6316.3308 12301.2804 5055.7915 240.6116 -113601.1889 1253.2608 1.6256 0.0000 35196.1835 -53236.1048 308.3671 -88432.2883 -53046.4812 308.6653 -12194.9337 114.4147 456517.0379 20.2446 19.3209 SMD 2793500 -17.5162 -4.54567 -22.4 0 0 -54.5576 PRESSURE: 2793500 -11406.7 122.262 84.8882 122.262 -12214.4 301.384 85.7337 309.98 -13125.6 GPRESSURE: 2793500 725.429 40.4437 24.1483 95.2299 309.237 231.408 151.935 313.219 -1096.04 PRESSAVG: 2793500 777.684 121.405 -15.3644 121.405 391.709 106.303 -20.674 117.194 -1125.31 GPRESSAVG: 2793500 771.684 121.977 -18.9184 118.693 399.326 93.2817 -18.4466 122.598 -1124.09 ENERGY: 2793500 6363.3286 12193.2337 4982.3154 223.8017 -113626.6304 1231.6341 1.8351 0.0000 35441.4688 -53189.0130 310.5161 -88630.4819 -52999.1547 309.2879 -12248.8936 -20.4579 455589.3455 14.6953 15.6416 SMD 2793600 -17.7112 -4.86316 -22.5602 0 -0 0.778588 PRESSURE: 2793600 -10961.1 -263.64 -196.488 -263.64 -11807.3 108.614 -195.055 114.819 -12925.4 GPRESSURE: 2793600 1106.77 12.0923 -290.255 -282.181 760.503 -103.17 -85.5486 134.649 -799.93 PRESSAVG: 2793600 749.338 88.8426 21.3546 88.8426 465.44 24.2148 24.6842 32.9573 -1324.77 GPRESSAVG: 2793600 743.807 74.9626 19.7846 85.4486 467.063 28.3076 21.1832 31.7826 -1323.26 ENERGY: 2793600 6353.1220 12279.4139 5047.7028 232.3180 -113727.4465 1369.4787 2.2275 0.0000 35258.4081 -53184.7755 308.9122 -88443.1836 -53001.6880 308.8785 -11897.9416 355.7801 454442.4094 -36.6635 -37.4643 SMD 2793700 -17.7857 -5.25939 -22.4983 0 0 -21.0837 PRESSURE: 2793700 -11707.1 275.787 -87.5439 275.787 -11831.7 195.009 -85.8399 205.48 -14001.3 GPRESSURE: 2793700 393.167 156.083 20.057 306.736 726.07 -1.00747 15.7402 268.904 -1450.34 PRESSAVG: 2793700 811.542 41.3282 60.608 41.3282 562.814 35.2728 61.379 45.0329 -1232.64 GPRESSAVG: 2793700 813.936 51.2098 62.8991 47.1192 555.766 36.7983 64.3325 41.3078 -1227.28 ENERGY: 2793700 6355.3805 12206.9439 5003.4976 234.5952 -113303.9429 1107.4002 2.2261 0.0000 35291.8105 -53102.0889 309.2049 -88393.8994 -52915.9576 309.4049 -12513.3498 -110.3667 455919.0764 47.2373 47.4747 SMD 2793800 -17.7375 -4.99505 -22.2864 0 0 -95.0323 PRESSURE: 2793800 -11679.6 -19.2742 -39.4577 -19.2742 -11934.1 215.438 -32.1376 220.845 -13766.9 GPRESSURE: 2793800 278.317 -110.761 -27.0814 -17.9943 402.922 131.157 55.8106 38.2977 -1250.73 PRESSAVG: 2793800 657.329 111.487 90.4325 111.487 582.971 64.3596 95.315 70.7876 -1251.65 GPRESSAVG: 2793800 658.308 107.654 87.369 106.775 582.942 58.2401 92.4707 68.6412 -1259.59 ENERGY: 2793800 6427.0113 12305.2605 5026.8539 241.4606 -113509.0781 1226.3232 1.5509 0.0000 35158.2683 -53122.3494 308.0349 -88280.6177 -52935.1258 309.1124 -12460.1909 -189.8311 455734.0978 -3.7827 -6.1123 SMD 2793900 -17.4457 -5.20975 -22.4902 0 0 -24.5851 PRESSURE: 2793900 -10869.1 293.164 182.349 293.164 -11327.4 145.241 187.887 160.026 -13350.7 GPRESSURE: 2793900 1109.28 163.663 188.947 198.131 1016.14 -158.147 26.1469 49.3165 -765.432 PRESSAVG: 2793900 745.724 30.5641 5.38417 30.5641 530.06 -18.2503 6.92994 -9.10726 -1310.54 GPRESSAVG: 2793900 745.693 30.606 10.7699 27.9285 527.444 -15.7512 7.2041 -5.56525 -1307.17 ENERGY: 2793900 6363.1780 12303.1255 5049.0463 259.0147 -113792.1020 1568.5695 1.5595 0.0000 35126.8552 -53120.7533 307.7597 -88247.6085 -52943.5873 308.7382 -11849.0848 453.3280 455633.8527 -11.5869 -11.3441 SMD 2794000 -17.3352 -5.33389 -22.6521 0 -0 31.2916 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2794000 -11438.3 -95.9544 -4.10376 -95.9544 -12047.7 58.5734 1.58247 80.7936 -13656.1 GPRESSURE: 2794000 545.891 -156.718 -137.579 -8.74054 664.716 64.8922 -130.625 147.853 -1135.18 PRESSAVG: 2794000 752.399 66.5751 -8.96548 66.5751 512.627 -1.80513 -4.39818 16.673 -1256.33 GPRESSAVG: 2794000 757.792 83.8664 -5.67638 71.92 512.002 -1.61024 -1.56095 24.8427 -1255.65 TIMING: 2794000 CPU: 35201.1, 0.023042/step Wall: 35201.1, 0.023042/step, 28.5785 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2794000 6346.8344 12438.6997 4993.5631 247.1915 -113729.1894 1278.9547 4.5532 0.0000 35357.5347 -53061.8581 309.7807 -88419.3929 -52873.5954 309.6422 -12380.6920 25.1438 456293.6556 2.8986 4.7145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2794000 WRITING COORDINATES TO DCD FILE AT STEP 2794000 WRITING COORDINATES TO RESTART FILE AT STEP 2794000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2794000 FINISHED WRITING RESTART VELOCITIES SMD 2794100 -17.4619 -5.01574 -22.5954 0 -0 11.2613 PRESSURE: 2794100 -11142.5 178.507 -139.395 178.507 -12221.3 -41.4971 -129.603 -24.5739 -13680.4 GPRESSURE: 2794100 1048.89 -68.724 -134.458 -36.3623 336.486 -38.1769 -129.522 -23.4783 -1410.2 PRESSAVG: 2794100 793.446 85.4519 -122.537 85.4519 532.563 -21.9541 -115.119 -1.12143 -1248.09 GPRESSAVG: 2794100 786.51 65.5317 -121.334 74.4207 534.094 -17.7 -115.077 2.2107 -1251.94 ENERGY: 2794100 6314.8608 12206.8366 5061.4483 239.3653 -113839.2137 1410.7600 2.8880 0.0000 35504.3174 -53098.7374 311.0667 -88603.0548 -52913.0867 310.8248 -12348.0937 -8.2730 455255.3335 25.9723 22.8892 SMD 2794200 -17.1901 -5.34421 -22.38 0 0 -63.9121 PRESSURE: 2794200 -11600.2 37.3983 -246.744 37.3983 -12227.1 119.038 -244.278 128.843 -13905.8 GPRESSURE: 2794200 193.492 -16.1154 -24.0141 -42.3744 -94.5643 -42.378 -92.8509 42.2535 -1591.77 PRESSAVG: 2794200 759.94 70.9032 -2.65321 70.9032 491.879 -20.8134 4.44053 -9.90428 -1177.03 GPRESSAVG: 2794200 764.772 70.6779 -4.30676 78.3616 481.763 -21.7196 17.1608 -20.2196 -1180.73 ENERGY: 2794200 6319.4453 12214.4019 4970.4097 249.8288 -113556.0828 1243.9648 0.9738 0.0000 35374.4962 -53182.5623 309.9293 -88557.0585 -52994.3428 310.0856 -12577.7081 -497.6152 455556.1726 24.9307 21.9366 SMD 2794300 -17.319 -5.70092 -22.4611 0 0 -36.084 PRESSURE: 2794300 -11030.9 -133.035 -126.053 -133.035 -11351.9 65.5028 -114.376 71.3196 -13534.6 GPRESSURE: 2794300 825.168 -14.2749 -66.6762 -72.6564 649.924 28.1842 -99.6275 33.4256 -1379.78 PRESSAVG: 2794300 775.929 -45.353 -55.2906 -45.353 453.204 -67.0499 -48.7062 -61.7927 -1327.43 GPRESSAVG: 2794300 779.538 -42.7881 -50.9914 -33.0137 457.757 -66.7739 -72.8237 -60.7568 -1326.24 ENERGY: 2794300 6346.5274 12159.2113 5028.3254 244.3704 -113640.3921 1451.7684 1.3642 0.0000 35263.0009 -53145.8242 308.9525 -88408.8250 -52957.8655 309.4332 -11972.4858 31.7712 455062.2290 -32.7654 -29.6480 SMD 2794400 -17.3577 -5.42373 -22.5437 0 0 -7.76339 PRESSURE: 2794400 -11829.9 93.5366 -212.998 93.5366 -11278.7 -111.93 -199.723 -103.232 -13354 GPRESSURE: 2794400 362.666 171.25 -338.533 101.62 623.352 91.2912 -55.2074 -11.4897 -1268.31 PRESSAVG: 2794400 817.085 -24.0581 82.0639 -24.0581 510.994 38.441 94.103 46.3377 -1226.98 GPRESSAVG: 2794400 812.614 -26.0875 73.0901 -26.6481 523.306 32.101 102.092 45.1342 -1225.48 ENERGY: 2794400 6385.3219 12219.8407 5026.5861 240.9372 -113099.4538 1050.8113 2.4287 0.0000 35119.2552 -53054.2727 307.6931 -88173.5279 -52869.4252 308.7964 -12154.1948 -94.0970 456565.6681 33.7011 36.8129 SMD 2794500 -17.3443 -5.14689 -22.2879 0 0 -96.9663 PRESSURE: 2794500 -11058.7 -40.0055 228.494 -40.0055 -11556.8 399.743 239.576 406.02 -13522.9 GPRESSURE: 2794500 963.921 22.0542 163.151 -101.311 479.594 150.721 190.304 328.051 -1337.5 PRESSAVG: 2794500 709.22 7.31715 167.827 7.31715 587.557 7.00163 177.791 11.4249 -1338.48 GPRESSAVG: 2794500 708.277 13.5592 174.659 6.9601 578.834 8.67448 173.275 4.50529 -1333.28 ENERGY: 2794500 6470.4491 12259.7169 5016.1441 261.8295 -113422.2049 1259.6961 1.2890 0.0000 35100.4476 -53052.6325 307.5283 -88153.0801 -52874.9027 308.8178 -12046.1348 35.3371 456096.0471 -13.9006 -15.3899 SMD 2794600 -16.9091 -5.49147 -22.5549 0 0 -4.56656 PRESSURE: 2794600 -11755.3 -207.516 442.019 -207.516 -11401.2 232.197 455.284 248.096 -12729.7 GPRESSURE: 2794600 646.2 -72.9197 249.819 -245.983 984.226 -58.4669 93.9789 245.149 -640.985 PRESSAVG: 2794600 697.648 46.4552 66.7003 46.4552 601.959 211.293 79.5844 220.489 -1184.43 GPRESSAVG: 2794600 701.827 44.7096 69.7728 41.2411 612.769 210.479 70.7058 216.321 -1187.51 ENERGY: 2794600 6476.8704 12294.8635 4963.7673 269.5106 -113383.6203 1353.3434 1.6030 0.0000 34987.5680 -53036.0941 306.5393 -88023.6621 -52857.2144 308.6894 -11962.0535 329.8137 456322.5144 38.3924 42.3638 SMD 2794700 -16.8672 -5.59178 -22.5403 0 0 -9.98212 PRESSURE: 2794700 -12037.1 -62.0075 297.002 -62.0075 -12170.6 171.8 306.396 188.438 -13726.5 GPRESSURE: 2794700 127.787 22.8596 173.892 -2.52216 157.216 22.6024 307.566 196.118 -1583.37 PRESSAVG: 2794700 759.687 61.1111 97.7823 61.1111 600.413 118.127 109.57 136.424 -1378.83 GPRESSAVG: 2794700 754.494 68.5642 87.2282 63.9936 599.786 116.759 123.587 146.442 -1379.64 ENERGY: 2794700 6490.4343 12457.0611 5039.0241 247.4892 -113241.4363 991.9773 2.2171 0.0000 34941.8926 -53071.3407 306.1391 -88013.2332 -52891.8616 308.1772 -12644.7090 -432.7891 456882.4704 -6.2428 -8.4551 SMD 2794800 -17.2663 -5.22951 -22.58 0 -0 3.48589 PRESSURE: 2794800 -11134.2 166.152 -119.312 166.152 -12220.2 -170.332 -111.746 -149.734 -13497.6 GPRESSURE: 2794800 1049.6 161.961 48.0605 54.8063 306.719 -133.943 130.794 13.8575 -1033.78 PRESSAVG: 2794800 722.793 117.85 -19.8882 117.85 518.516 66.1874 -10.2678 85.0427 -1271.09 GPRESSAVG: 2794800 721.164 111.829 -9.91967 121.595 508.98 64.3867 -7.72658 87.9164 -1273.81 ENERGY: 2794800 6431.5865 12252.0123 5066.2659 237.4229 -113367.8503 1216.7937 2.5078 0.0000 35167.5834 -52993.6778 308.1165 -88161.2612 -52808.3443 309.1650 -12284.0272 107.5126 456086.9300 -9.9268 -14.5565 SMD 2794900 -17.3921 -5.42014 -23.0238 0 -0 157.301 PRESSURE: 2794900 -11413.8 185.905 -68.3942 185.905 -11708.7 84.6134 -66.3218 99.8217 -13851.7 GPRESSURE: 2794900 660.861 -43.3563 -138.383 28.9224 456.929 -34.1927 26.6768 -16.3542 -1531.56 PRESSAVG: 2794900 753.262 191.419 4.76526 191.419 527.635 -6.48693 11.2616 11.7175 -1297.29 GPRESSAVG: 2794900 754.367 185.176 -0.405056 183.608 527.467 -7.29022 16.551 6.65787 -1300.14 ENERGY: 2794900 6414.8377 12232.8502 5025.6209 237.9055 -113459.2789 1195.6216 2.2920 0.0000 35377.2986 -52972.8522 309.9539 -88350.1508 -52790.5176 309.7091 -12324.7533 -137.9240 455610.0695 -5.4640 -6.1025 SMD 2795000 -17.6711 -5.39294 -22.6089 0 -0 12.8247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2795000 -10381.8 123.787 -382.053 123.787 -10808.3 16.8956 -378.253 32.6896 -12865.8 GPRESSURE: 2795000 1443.52 22.8402 -135.903 101.362 1063.44 149.554 -241.681 122.767 -505.287 PRESSAVG: 2795000 734.748 42.2222 -206.82 42.2222 443.212 -53.9381 -200.53 -34.9076 -1250.28 GPRESSAVG: 2795000 730.422 59.8729 -204.446 39.1485 441.225 -50.8579 -211.656 -27.7143 -1249.06 TIMING: 2795000 CPU: 35224, 0.0229122/step Wall: 35224, 0.0229122/step, 28.4111 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2795000 6302.2728 12175.4553 5103.8796 259.4228 -113326.3347 1292.2701 2.3593 0.0000 35265.4083 -52925.2666 308.9736 -88190.6749 -52738.4835 309.2257 -11351.9658 667.2240 455495.2069 -24.1057 -25.8045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2795000 WRITING COORDINATES TO DCD FILE AT STEP 2795000 WRITING COORDINATES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART VELOCITIES SMD 2795100 -17.5659 -5.68409 -22.5657 0 0 -2.52258 PRESSURE: 2795100 -11516.3 -88.0813 -590.455 -88.0813 -11695.3 53.6221 -585.142 76.7427 -13575.1 GPRESSURE: 2795100 321.441 -313.276 -373.662 -164.834 351.313 46.9619 -512.86 72.0026 -1421.37 PRESSAVG: 2795100 728.033 51.1708 -112.05 51.1708 474.666 -11.948 -107.001 8.85113 -1140.83 GPRESSAVG: 2795100 727.943 46.9142 -121.04 58.2149 477.633 -8.22312 -97.0887 -1.89645 -1141.13 ENERGY: 2795100 6435.5334 12209.1014 5014.5356 257.9694 -113341.2544 1090.5250 3.4586 0.0000 35349.7378 -52980.3933 309.7124 -88330.1311 -52787.5006 309.5418 -12262.2505 -249.5375 456367.8559 20.6227 21.4826 SMD 2795200 -16.7206 -6.04487 -22.4323 0 0 -49.2201 PRESSURE: 2795200 -11370.8 414.128 -167.598 414.128 -11630.6 -11.2266 -157.853 12.8229 -13523.6 GPRESSURE: 2795200 726.431 36.5047 -163.338 359.406 425.606 -57.6213 -227.178 213.59 -1370.92 PRESSAVG: 2795200 692.741 48.98 -262.055 48.98 497.309 -38.0865 -254.121 -14.0559 -1214.49 GPRESSAVG: 2795200 699.456 41.1873 -249.571 47.2272 508.797 -44.274 -262.644 -6.71049 -1212.98 ENERGY: 2795200 6348.4075 12162.9177 5055.2185 234.6058 -113792.2311 1479.9072 4.1582 0.0000 35513.0880 -52993.9282 311.1436 -88507.0162 -52802.5731 309.3576 -12174.9951 -72.9604 456675.6446 -8.1471 -1.5750 LDB: ============= START OF LOAD BALANCING ============== 35236.3 LDB: ============== END OF LOAD BALANCING =============== 35236.3 SMD 2795300 -16.2781 -6.58261 -22.5105 0 0 -22.4168 PRESSURE: 2795300 -12120.2 354.444 -154.738 354.444 -11160 -122.148 -151.34 -112.331 -13057.5 GPRESSURE: 2795300 512.337 40.6388 -107.055 265.941 692.841 -2.14752 -184.296 81.4346 -1057.2 PRESSAVG: 2795300 714.022 76.4862 -236.366 76.4862 564.909 100.52 -228.881 116.343 -1252.28 GPRESSAVG: 2795300 715.331 76.6574 -248.644 68.5162 568.406 111.239 -222.439 121.668 -1249.47 ENERGY: 2795300 6395.3502 12169.9091 5017.0359 227.8576 -113802.2554 1406.5021 1.4292 0.0000 35617.2616 -52966.9098 312.0563 -88584.1714 -52777.8311 310.2606 -12112.5670 49.3267 455804.6982 8.8835 11.4222 LDB: ============= START OF LOAD BALANCING ============== 35238.6 LDB: TIME 35238.6 LOAD: AVG 1.50567 MAX 1.53611 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22506 LDB: TIME 35238.6 LOAD: AVG 1.50567 MAX 1.53611 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22506 LDB: ============== END OF LOAD BALANCING =============== 35238.6 SMD 2795400 -16.5178 -6.8437 -22.4489 0 0 -44.1643 PRESSURE: 2795400 -12188.3 -247.59 -522.254 -247.59 -11559.6 343.366 -526.011 351.411 -13217.4 GPRESSURE: 2795400 300.476 -172.962 -284.352 -27.5292 474.685 307.087 -328.81 200.412 -1332.16 PRESSAVG: 2795400 662.445 -3.77757 -125.667 -3.77757 497.441 72.6797 -125.268 83.6409 -1228.35 GPRESSAVG: 2795400 668.862 -2.88074 -110.853 6.46231 487.415 79.2235 -130.711 65.1358 -1236.72 ENERGY: 2795400 6356.2784 12198.3728 5032.8778 254.0254 -113478.5156 1153.6512 1.9103 0.0000 35492.6571 -52988.7426 310.9646 -88481.3997 -52804.0398 310.1803 -12321.7633 -185.6679 455985.2301 -22.8216 -26.8132 SMD 2795500 -16.4491 -6.96568 -22.1694 0 0 -141.603 PRESSURE: 2795500 -11132.6 59.3951 -315.468 59.3951 -11017.8 298.185 -315.89 307.36 -12966 GPRESSURE: 2795500 790.122 -159.946 -267.767 -102.906 872.873 453.545 -168.348 259.137 -944.842 PRESSAVG: 2795500 670.8 -42.8228 -204.858 -42.8228 604.974 95.1485 -206.16 104.274 -1170.17 GPRESSAVG: 2795500 657.724 -31.4119 -206.035 -55.2855 606.596 77.9324 -200.474 112.088 -1162.51 ENERGY: 2795500 6369.0941 12178.4499 5031.1797 240.2288 -113227.7208 1140.9171 3.7796 0.0000 35303.1272 -52960.9444 309.3040 -88264.0716 -52770.3855 309.7425 -11705.4773 239.3846 455529.6299 35.2017 33.9359 SMD 2795600 -16.3955 -7.2421 -22.4715 0 0 -36.992 PRESSURE: 2795600 -10902.3 -2.12767 -159.002 -2.12767 -11406.6 227.211 -158.551 240.441 -12966 GPRESSURE: 2795600 945.929 129.936 -175.648 51.2403 650.316 303.966 -268.49 111.676 -949.371 PRESSAVG: 2795600 639.528 -74.1633 -134.874 -74.1633 595.891 -1.70206 -134.636 9.06566 -1298.84 GPRESSAVG: 2795600 643.164 -92.6418 -137.023 -61.5669 591.501 -0.110117 -144.886 10.6837 -1297.89 ENERGY: 2795600 6388.2630 12425.2948 5030.7823 242.2540 -113639.7934 1418.2346 3.0281 0.0000 35121.5089 -53010.4277 307.7128 -88131.9366 -52826.8396 309.1536 -11758.3310 215.6246 455230.4872 -21.1393 -21.0766 SMD 2795700 -16.2814 -6.8648 -22.4099 0 0 -58.7354 PRESSURE: 2795700 -11124.6 -24.7973 -264.532 -24.7973 -12300.4 250.972 -265.741 263.901 -13173.6 GPRESSURE: 2795700 702.247 211.877 -100.825 -7.65464 175.823 151.536 -40.7789 120.149 -1058.64 PRESSAVG: 2795700 656.575 71.155 -109.207 71.155 452.373 16.7591 -109.346 29.4771 -1201.06 GPRESSAVG: 2795700 657.965 75.6474 -114.142 77.0302 467.384 17.0963 -94.5198 22.4019 -1201.93 ENERGY: 2795700 6409.8985 12180.3519 5057.4256 254.8802 -113255.8366 1133.7399 2.7571 0.0000 35203.6291 -53013.1544 308.4323 -88216.7835 -52825.3002 310.1048 -12199.4934 -60.1891 455797.8018 -30.7044 -25.5279 SMD 2795800 -16.3509 -6.62577 -22.1219 0 0 -159.141 PRESSURE: 2795800 -11163.8 -235.873 -279.84 -235.873 -11347.2 -235.908 -282.153 -237.564 -13134.3 GPRESSURE: 2795800 763.026 -151.221 -176.38 -124.878 720.407 -136.661 -133.934 -120.191 -866.773 PRESSAVG: 2795800 755.808 58.5201 25.099 58.5201 454.746 -46.0109 23.3186 -38.1464 -1081.61 GPRESSAVG: 2795800 760.177 52.7809 31.612 48.5816 441.374 -48.6488 22.0413 -29.9394 -1083.73 ENERGY: 2795800 6398.6692 12372.1287 5054.3505 247.2864 -113535.8218 1209.7770 1.8844 0.0000 35320.7742 -52930.9513 309.4587 -88251.7254 -52742.1850 309.5145 -11881.7923 205.5531 455861.2192 42.9814 39.2753 SMD 2795900 -16.6864 -6.41262 -21.9378 0 0 -223.446 PRESSURE: 2795900 -11542.7 181.584 -329.26 181.584 -12125.1 47.1722 -330.233 45.8687 -13557.6 GPRESSURE: 2795900 724.331 44.3142 -226.361 312.981 323.554 46.3706 -63.9296 -140.993 -1463.22 PRESSAVG: 2795900 726.195 13.8787 18.3029 13.8787 492.236 68.7457 14.686 69.0011 -1254.71 GPRESSAVG: 2795900 728.078 22.7795 11.6642 21.7875 492.865 67.4681 7.07041 54.9593 -1258.64 ENERGY: 2795900 6324.2013 12349.9772 5070.0856 252.5835 -113298.1209 1075.5835 1.1022 0.0000 35243.9361 -52980.6515 308.7854 -88224.5876 -52796.7014 309.5790 -12408.4727 -138.4449 456563.0244 -12.0938 -12.5655 SMD 2796000 -16.946 -6.45277 -22.3303 0 0 -87.4405 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2796000 -11451.2 -58.3353 -232.552 -58.3353 -11769.6 -78.1716 -235.406 -66.2128 -13237 GPRESSURE: 2796000 729.273 -108.581 62.4362 -31.4748 691.31 -67.3043 -66.2469 -151.329 -1150.89 PRESSAVG: 2796000 718.081 90.9886 -119.585 90.9886 402.375 33.8938 -119.705 39.9841 -1143.03 GPRESSAVG: 2796000 711.829 87.7807 -119.415 82.5482 414.099 43.9396 -114.28 38.7009 -1140.3 TIMING: 2796000 CPU: 35247.1, 0.0230664/step Wall: 35247.1, 0.0230664/step, 28.596 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2796000 6435.0371 12319.3941 5033.3474 256.2449 -113323.3169 1102.6523 1.1124 0.0000 35155.3083 -53020.2204 308.0089 -88175.5288 -52837.4169 309.4994 -12152.6141 89.8981 456059.5867 -7.5232 -4.7907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2796000 WRITING COORDINATES TO DCD FILE AT STEP 2796000 WRITING COORDINATES TO RESTART FILE AT STEP 2796000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2796000 FINISHED WRITING RESTART VELOCITIES SMD 2796100 -16.9899 -6.64683 -22.7094 0 -0 43.9104 PRESSURE: 2796100 -11189.5 518.648 -205.852 518.648 -12325.8 -6.95705 -208.084 10.9277 -13399.7 GPRESSURE: 2796100 1038.51 224.539 -217.332 278.872 85.2217 -86.7312 62.497 8.15985 -1410.21 PRESSAVG: 2796100 768.847 22.8178 -18.9606 22.8178 518.486 2.94165 -21.8256 18.5834 -1302.61 GPRESSAVG: 2796100 772.792 14.6697 -18.9149 25.419 514.754 -1.63213 -22.8442 29.6378 -1302.44 ENERGY: 2796100 6478.0417 12210.5609 5047.1925 243.1071 -113246.7345 1092.5052 1.4927 0.0000 35140.5599 -53033.2746 307.8797 -88173.8344 -52857.2208 308.5057 -12304.9675 -95.4900 456085.2997 -5.0930 -4.9649 SMD 2796200 -16.4298 -6.84458 -22.8571 0 -0 94.8709 PRESSURE: 2796200 -11618.2 5.89901 -360.611 5.89901 -12303.5 128.35 -361.5 143.451 -13915.9 GPRESSURE: 2796200 596.824 -119.723 -278.019 111.276 215.773 62.9936 -320.545 81.9116 -1679.53 PRESSAVG: 2796200 722.637 9.0324 35.7772 9.0324 600.032 -36.02 34.7431 -21.2476 -1389.49 GPRESSAVG: 2796200 722.465 15.2799 45.2603 14.4709 593.367 -29.9216 25.8048 -26.3445 -1389.23 ENERGY: 2796200 6464.1476 12358.0555 5065.2837 258.0921 -113283.7694 1148.4802 1.5484 0.0000 34973.2704 -53014.8915 306.4140 -87988.1619 -52831.9729 308.2694 -12612.5487 -288.9771 456545.3058 -22.2730 -24.4650 SMD 2796300 -15.774 -6.79837 -22.5263 0 0 -20.4072 PRESSURE: 2796300 -11147 -254.008 1.53292 -254.008 -11639.7 175.702 5.31922 182.05 -13126.4 GPRESSURE: 2796300 1362.68 -78.7187 -4.42448 -4.06995 922.801 181.336 175.137 85.7564 -856.876 PRESSAVG: 2796300 753.316 -19.7758 -71.7506 -19.7758 509.605 110.282 -72.7054 121.22 -1197.27 GPRESSAVG: 2796300 754.473 -14.5228 -84.7717 -13.1623 507.425 101.39 -66.1239 128.253 -1194.53 ENERGY: 2796300 6470.2438 12275.6806 5010.8806 261.1191 -113722.5959 1474.7459 1.5673 0.0000 35167.0524 -53061.3062 308.1118 -88228.3586 -52885.6833 309.2368 -11971.0187 476.2027 455919.8293 21.8846 22.4571 SMD 2796400 -15.0978 -6.6863 -22.9537 0 -0 127.736 PRESSURE: 2796400 -11842.2 37.781 -163.333 37.781 -12272.7 158.992 -166.008 172.726 -13837.9 GPRESSURE: 2796400 356.919 85.3024 -160.777 225.773 -167.42 22.7779 -22.4126 150.075 -1534.03 PRESSAVG: 2796400 777.271 35.6464 -9.13137 35.6464 451.108 39.4462 -8.67879 47.2362 -1204.97 GPRESSAVG: 2796400 777.584 42.9313 -3.21933 26.6608 445.063 39.045 -15.3096 41.5228 -1211.27 ENERGY: 2796400 6381.8409 12246.9184 5059.3032 249.9856 -113264.4544 954.5789 3.7263 0.0000 35354.3641 -53013.7370 309.7529 -88368.1010 -52827.8324 309.8489 -12650.9229 -448.1765 456161.5871 7.8043 3.7920 SMD 2796500 -15.2618 -6.88669 -22.6538 0 -0 23.2004 PRESSURE: 2796500 -12210.5 -11.0026 368.398 -11.0026 -11679.9 97.378 370.462 115.024 -13534.7 GPRESSURE: 2796500 247.279 -112.987 89.7761 63.0305 528.759 40.6351 215.905 51.0995 -1322.85 PRESSAVG: 2796500 708.633 26.9603 -56.4567 26.9603 577.131 38.8828 -55.6848 58.0646 -1271.64 GPRESSAVG: 2796500 710.396 21.8174 -56.1556 24.9169 583.306 45.4536 -46.0911 64.0261 -1269.77 ENERGY: 2796500 6528.1669 12275.0476 4994.0802 228.3864 -113593.6928 1162.4922 2.8163 0.0000 35337.4077 -53065.2954 309.6044 -88402.7032 -52885.3236 310.5973 -12475.0464 -182.2719 454067.4591 4.7092 7.9766 SMD 2796600 -16.0372 -6.46409 -22.3584 0 0 -79.7636 PRESSURE: 2796600 -11284.6 -326.249 75.1253 -326.249 -11121.9 -109.355 73.4033 -96.6271 -13663.6 GPRESSURE: 2796600 1017.69 -228.231 71.9551 -129.985 813.754 23.2749 89.8014 -84.6632 -1397.46 PRESSAVG: 2796600 686.136 21.8566 62.1739 21.8566 649.874 -27.7215 60.9125 -12.1091 -1273.49 GPRESSAVG: 2796600 677.012 17.1148 51.5926 23.3558 650.515 -20.4768 61.8522 -7.29602 -1265.57 ENERGY: 2796600 6358.8098 12343.0320 5057.0634 254.3533 -113396.3524 1126.3259 1.6339 0.0000 35183.8915 -53071.2426 308.2594 -88255.1342 -52888.3325 309.6600 -12023.3568 144.6595 454730.5441 20.8394 20.6532 SMD 2796700 -16.619 -5.97602 -22.632 0 -0 14.9487 PRESSURE: 2796700 -11575.5 -273.774 138.946 -273.774 -11334.2 -6.88926 131.088 -2.13603 -13014 GPRESSURE: 2796700 618.326 -224.516 216.654 -62.114 995.062 28.2792 144.485 38.651 -996.763 PRESSAVG: 2796700 739.445 -45.7134 86.1671 -45.7134 514.728 109.018 80.4802 115.466 -1254.69 GPRESSAVG: 2796700 734.069 -34.8638 101.559 -57.8585 520.156 102.06 63.934 118.745 -1265.57 ENERGY: 2796700 6424.0056 12284.5451 5004.2529 260.8722 -113462.8873 1325.1971 0.8033 0.0000 35062.5286 -53100.6825 307.1961 -88163.2111 -52916.8639 309.3397 -11974.5758 205.5418 454687.7689 -0.1732 -3.7828 SMD 2796800 -16.6949 -6.05266 -22.4511 0 0 -48.2461 PRESSURE: 2796800 -11598.2 -87.3979 -19.1591 -87.3979 -11765.8 -56.5357 -22.0087 -52.5437 -13192.6 GPRESSURE: 2796800 217.574 38.3912 -81.0788 -83.4253 264.811 190.425 85.8999 103.423 -1294.88 PRESSAVG: 2796800 719.036 -3.27011 115.151 -3.27011 607.058 -92.4996 110.385 -89.6435 -1189.92 GPRESSAVG: 2796800 727.617 -13.311 104.115 1.77865 597.547 -91.5781 121.017 -95.5966 -1183.45 ENERGY: 2796800 6455.3686 12344.6235 5054.6295 247.9994 -113293.0473 1122.9009 1.3197 0.0000 35034.4439 -53031.7619 306.9500 -88066.2058 -52845.1159 309.3109 -12185.5569 -270.8316 456506.1867 45.3921 47.2369 SMD 2796900 -16.3556 -6.20231 -22.5977 0 -0 2.33656 PRESSURE: 2796900 -10965.5 -333.781 297.611 -333.781 -11416.8 -502.996 291.469 -502.192 -12961.9 GPRESSURE: 2796900 843.482 -237.613 265.439 -34.308 733.232 -132.047 130.085 7.90288 -833.089 PRESSAVG: 2796900 667.419 -4.18758 132.437 -4.18758 588.641 -23.4463 126.503 -20.8832 -1227.83 GPRESSAVG: 2796900 671.177 0.797836 134.143 3.20463 595.28 -27.0853 118.382 -18.0863 -1227.97 ENERGY: 2796900 6288.3214 12167.8363 5102.0174 228.7792 -113525.7531 1321.0810 0.7153 0.0000 35401.4434 -53015.5593 310.1654 -88417.0027 -52828.8329 309.7899 -11781.4093 247.8751 456071.7615 9.4098 12.8273 SMD 2797000 -16.219 -5.94688 -22.4682 0 0 -42.9913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2797000 -11610.4 -51.6426 164.265 -51.6426 -12102 -337.772 156.956 -334.79 -13298.7 GPRESSURE: 2797000 379.596 55.3759 54.3171 -127.148 384.905 -71.1219 -1.02543 -92.7831 -1216.88 PRESSAVG: 2797000 570.1 159.711 87.2981 159.711 569.214 -123.128 82.1513 -122.351 -1126.43 GPRESSAVG: 2797000 573.073 153.282 85.5295 165.629 572.029 -125.641 78.5234 -131.961 -1129.66 TIMING: 2797000 CPU: 35270.1, 0.0229982/step Wall: 35270.1, 0.0229982/step, 28.505 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2797000 6405.2391 12227.9016 5084.2325 251.7717 -113318.7590 1252.2955 0.4540 0.0000 35153.5562 -52943.3084 307.9936 -88096.8646 -52759.5333 309.2649 -12337.0458 -150.7945 457201.0507 4.2953 5.1462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2797000 WRITING COORDINATES TO DCD FILE AT STEP 2797000 WRITING COORDINATES TO RESTART FILE AT STEP 2797000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2797000 FINISHED WRITING RESTART VELOCITIES SMD 2797100 -16.1852 -5.35753 -22.108 0 0 -168.488 PRESSURE: 2797100 -11445.1 76.5796 147.691 76.5796 -11527 -683.404 146.597 -678.854 -13458.7 GPRESSURE: 2797100 871.072 -97.6761 171.497 5.20647 928.142 -328.034 15.2502 -405.739 -1305.19 PRESSAVG: 2797100 668.579 82.9112 50.238 82.9112 567.438 -106.829 45.5674 -104.021 -1301.72 GPRESSAVG: 2797100 667.235 84.696 50.8078 68.3644 565.737 -108.385 53.8866 -100.838 -1306.49 ENERGY: 2797100 6376.6171 12253.1343 5046.6403 239.9595 -113918.4790 1595.8249 0.7371 0.0000 35465.4190 -52940.1467 310.7259 -88405.5657 -52757.2110 309.6030 -12143.5941 164.6762 454895.4737 -21.9019 -24.5066 SMD 2797200 -16.6205 -5.93029 -22.4657 0 0 -44.5575 PRESSURE: 2797200 -11544.1 291.423 48.322 291.423 -11928.2 -29.4097 48.7273 -25.7852 -14363.6 GPRESSURE: 2797200 495.328 48.1362 -70.3371 124.093 339.759 62.2135 -74.0304 78.0861 -1847.76 PRESSAVG: 2797200 716.861 80.6615 -57.4164 80.6615 642.083 -52.4401 -56.0891 -49.7932 -1318.51 GPRESSAVG: 2797200 716.239 83.3719 -45.6563 81.4368 647.073 -51.2583 -53.4892 -51.8148 -1309.03 ENERGY: 2797200 6398.1033 12313.6656 5036.4140 240.5634 -113934.6550 1389.3146 1.3062 0.0000 35495.0642 -53060.2237 310.9857 -88555.2879 -52872.7542 310.5503 -12611.9371 -337.5592 454887.1150 13.4764 18.0945 SMD 2797300 -16.7074 -6.16376 -22.5832 0 0 -4.09937 PRESSURE: 2797300 -11803 281.44 197.395 281.44 -12195.4 329.508 203.449 345.727 -14310.2 GPRESSURE: 2797300 411.59 6.81928 206.192 123.852 289.093 148.463 211.376 119.877 -2031.35 PRESSAVG: 2797300 764.613 64.9825 58.1917 64.9825 535.973 -67.157 61.3499 -58.3565 -1295.19 GPRESSAVG: 2797300 772.61 58.7812 48.4745 75.6559 531.067 -71.3395 57.2874 -56.6744 -1303.78 ENERGY: 2797300 6312.6981 12356.3799 5057.5082 234.9284 -113582.0225 1164.0835 2.0906 0.0000 35330.6365 -53123.6973 309.5451 -88454.3338 -52937.2376 309.9852 -12769.5299 -443.5569 455863.3197 1.7974 -0.0351 SMD 2797400 -16.6804 -5.89249 -22.5578 0 0 -13.2838 PRESSURE: 2797400 -11052.1 74.6139 209.971 74.6139 -11280.3 -77.9218 216.365 -66.9173 -13205.5 GPRESSURE: 2797400 1202.74 -76.0339 287.393 -203.711 1256.62 -303.084 116.846 -55.5036 -669.755 PRESSAVG: 2797400 865.489 14.6657 -2.54918 14.6657 503.088 -82.2937 5.92049 -72.2079 -1337.67 GPRESSAVG: 2797400 856.165 17.5161 -0.280532 12.3142 506.093 -78.8603 9.10803 -65.366 -1323.55 ENERGY: 2797400 6368.5788 12244.5394 5010.5675 245.6919 -113928.1518 1679.2496 1.9942 0.0000 35197.3303 -53180.2000 308.3771 -88377.5303 -52994.6508 309.3025 -11845.9605 596.5344 454837.5342 10.3037 12.9035 SMD 2797500 -16.6625 -6.06733 -23.0267 0 -0 149.28 PRESSURE: 2797500 -11104 -129.49 200.811 -129.49 -10913 -254.781 197.58 -256.271 -13498.2 GPRESSURE: 2797500 1128.03 -315.344 265.089 -177.62 1362.15 -119.43 193.511 -212.87 -963.705 PRESSAVG: 2797500 777.08 9.85001 -9.85923 9.85001 702.015 -88.6926 -8.4733 -86.2028 -1449.41 GPRESSAVG: 2797500 770.38 9.77037 -10.2262 11.3723 705.887 -75.9824 -1.56115 -97.3857 -1460.83 ENERGY: 2797500 6403.8342 12340.0345 4971.0308 247.7839 -113960.1951 1733.2890 1.6668 0.0000 35167.9471 -53094.6089 308.1197 -88262.5559 -52910.9423 309.1323 -11838.3882 508.8279 454840.0571 9.8938 5.1473 SMD 2797600 -16.6242 -6.04626 -23.0381 0 -0 152.877 PRESSURE: 2797600 -11103.7 -158.459 352.679 -158.459 -11672.5 -70.5718 348.165 -65.7215 -13713 GPRESSURE: 2797600 1056 -274.225 247.493 -226.985 773.556 -134.905 226.339 -29.7479 -1190.14 PRESSAVG: 2797600 759.306 -49.9071 186.76 -49.9071 626.052 -43.7023 183.899 -43.7882 -1436.59 GPRESSAVG: 2797600 763.187 -34.0584 182.022 -59.8224 619.873 -42.8776 173.957 -49.2059 -1434.78 ENERGY: 2797600 6337.4457 12208.5010 4989.5935 228.9462 -113558.4584 1348.9242 1.4361 0.0000 35331.7367 -53111.8750 309.5547 -88443.6116 -52920.8984 309.1275 -12163.0632 213.1368 456770.3759 -17.0765 -17.2391 SMD 2797700 -16.6334 -6.20342 -22.3943 0 0 -71.1005 PRESSURE: 2797700 -11132.9 8.91329 125.719 8.91329 -12070.4 151.577 128.992 167.314 -13395.6 GPRESSURE: 2797700 624.661 61.5125 -39.7637 -244.792 67.1979 83.8238 38.1167 242.004 -1221.09 PRESSAVG: 2797700 757.368 56.571 53.4238 56.571 664.098 1.66733 51.9334 12.8669 -1288.95 GPRESSAVG: 2797700 761.256 38.8015 58.5171 62.2487 661.668 -20.5086 60.2185 26.25 -1296.15 ENERGY: 2797700 6505.6836 12252.8600 4986.3019 253.5070 -113549.3189 1311.3306 1.9005 0.0000 35144.4585 -53093.2767 307.9139 -88237.7352 -52913.6607 308.5849 -12199.6523 -176.4107 456579.8718 44.1723 42.2566 SMD 2797800 -16.6654 -6.43346 -22.6326 0 -0 11.3349 PRESSURE: 2797800 -11831.8 92.5951 -9.48998 92.5951 -11982.5 -220.503 -1.01893 -208.476 -13639.7 GPRESSURE: 2797800 394.401 -16.5756 -103.573 68.7704 423.787 -61.491 -218.653 -120.932 -1299.35 PRESSAVG: 2797800 609.821 -13.3142 69.855 -13.3142 582.541 88.1896 76.7582 100.73 -1312.76 GPRESSAVG: 2797800 603.568 -19.7499 62.2928 -10.24 579.275 101.88 78.4498 99.5988 -1297.73 ENERGY: 2797800 6419.1437 12329.7834 4983.3695 255.0678 -113552.1749 1298.1850 2.0257 0.0000 35179.7327 -53084.8671 308.2229 -88264.5998 -52900.8532 309.2575 -12484.6532 -160.3868 457139.7565 -40.1326 -38.2944 SMD 2797900 -16.8706 -6.39868 -22.5757 0 0 -8.79446 PRESSURE: 2797900 -11501.6 75.7363 50.9754 75.7363 -11695.4 641.974 57.7404 657.321 -13880.5 GPRESSURE: 2797900 750.133 201.688 -55.4708 233.536 442.391 453.182 -57.5919 576.639 -1581.46 PRESSAVG: 2797900 607.06 39.3818 105.665 39.3818 648.121 36.0777 112.559 50.3402 -1178.27 GPRESSAVG: 2797900 603.549 44.1236 106.365 42.6113 650.599 37.2105 99.9429 51.4388 -1181.03 ENERGY: 2797900 6363.8713 12200.6083 5102.0278 264.8950 -113377.7359 1077.8723 2.2476 0.0000 35158.2214 -53207.9923 308.0345 -88366.2137 -53023.6277 309.4186 -12359.1704 -129.6448 456470.4844 25.6381 24.3724 SMD 2798000 -16.755 -6.42017 -22.2968 0 0 -106.009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2798000 -11075.4 4.60197 94.5768 4.60197 -11516.2 285.029 99.561 300.785 -13308.1 GPRESSURE: 2798000 928.506 214.465 58.5924 -84.0641 502.964 14.8087 114.066 94.3261 -1116.5 PRESSAVG: 2798000 721.979 66.6103 -14.6058 66.6103 547.663 95.0166 -8.32883 109.004 -1281.84 GPRESSAVG: 2798000 720.071 73.2014 -11.2303 61.5396 548.038 86.9523 -4.26673 107.188 -1290.04 TIMING: 2798000 CPU: 35293, 0.0229266/step Wall: 35293, 0.0229266/step, 28.4098 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2798000 6291.5778 12381.3365 5023.1162 223.2336 -113415.8513 1222.9092 1.4903 0.0000 35124.8672 -53147.3206 307.7422 -88272.1877 -52959.7440 307.9533 -11966.5787 104.9911 455298.9673 -4.0652 -7.3105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2798000 WRITING COORDINATES TO DCD FILE AT STEP 2798000 WRITING COORDINATES TO RESTART FILE AT STEP 2798000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2798000 FINISHED WRITING RESTART VELOCITIES SMD 2798100 -16.3322 -6.43286 -22.4392 0 0 -56.9127 PRESSURE: 2798100 -10829.7 -26.5673 66.9104 -26.5673 -11405.6 64.2203 61.7198 71.1294 -12909.7 GPRESSURE: 2798100 1091.12 18.0825 278.009 111.679 763.248 90.7514 37.101 46.3301 -873.832 PRESSAVG: 2798100 646.324 -8.72119 45.8847 -8.72119 627.955 -13.0312 44.9883 0.949768 -1293.57 GPRESSAVG: 2798100 649.112 -18.1324 45.7227 -2.34825 632.524 -6.47606 48.0701 3.44717 -1280.75 ENERGY: 2798100 6359.4940 12280.6407 5029.5975 241.5288 -113636.0988 1323.6837 1.1868 0.0000 35151.2166 -53248.7506 307.9731 -88399.9672 -53064.5238 308.2971 -11714.9547 326.8448 454764.8364 -6.4319 0.2944 SMD 2798200 -16.3402 -6.69149 -22.3009 0 0 -105.292 PRESSURE: 2798200 -11395.6 -43.7106 -288.06 -43.7106 -11309.8 -39.006 -292.117 -33.426 -14130.7 GPRESSURE: 2798200 739.682 39.3248 -185.576 -116.734 689.446 28.4731 -208.985 38.9982 -1760.11 PRESSAVG: 2798200 676.443 -73.9872 31.3238 -73.9872 657.879 -96.246 26.6028 -93.7462 -1315.5 GPRESSAVG: 2798200 691.375 -74.9763 29.8668 -75.7563 656.844 -95.4307 24.39 -94.0097 -1319.88 ENERGY: 2798200 6435.3417 12198.5505 5010.0831 234.0247 -113698.3208 1399.2431 0.9449 0.0000 35161.4484 -53258.6844 308.0627 -88420.1328 -53075.5398 308.5155 -12278.6828 -110.3286 455611.9697 6.2727 9.4479 SMD 2798300 -16.8911 -6.71244 -22.229 0 0 -130.609 PRESSURE: 2798300 -12061.3 279.648 -230.017 279.648 -12238.9 412.833 -226.184 428.764 -14275.9 GPRESSURE: 2798300 382.154 357.114 -12.3565 159.004 96.6187 234.408 -216.658 243.074 -1563.1 PRESSAVG: 2798300 748.667 -57.532 -61.316 -57.532 606.192 49.1771 -61.1707 57.712 -1361.48 GPRESSAVG: 2798300 741.911 -46.5577 -62.8936 -68.441 617.268 35.3168 -58.3178 53.519 -1365.92 ENERGY: 2798300 6412.1878 12232.0938 5017.5461 230.7759 -113536.7500 1096.2336 1.2857 0.0000 35249.7777 -53296.8495 308.8366 -88546.6272 -53113.6870 308.9418 -12858.6950 -361.4431 456326.7954 -2.2086 -2.2469 SMD 2798400 -16.712 -6.80094 -22.5064 0 0 -34.5927 PRESSURE: 2798400 -11350.2 97.5852 220.571 97.5852 -12087.1 68.7683 229.161 85.3279 -13666.8 GPRESSURE: 2798400 923.085 123.906 176.627 26.5819 571.65 -119.428 228.23 -35.6547 -912.666 PRESSAVG: 2798400 676.872 4.30002 18.9747 4.30002 606.002 122.142 24.4306 140.703 -1297.72 GPRESSAVG: 2798400 671.53 -0.151654 17.7117 9.0892 599.807 122.982 7.47746 136.926 -1293.41 ENERGY: 2798400 6346.8584 12278.8755 5012.6174 262.7071 -113720.2648 1474.9908 1.7682 0.0000 35077.7133 -53264.7340 307.3291 -88342.4474 -53076.1391 308.5207 -12368.0217 194.0228 455728.7597 -4.9488 -7.3578 SMD 2798500 -16.5732 -6.5563 -22.5091 0 0 -34.0014 PRESSURE: 2798500 -11379.7 -103.05 162.61 -103.05 -11754.3 75.1073 166.209 92.2316 -13389.6 GPRESSURE: 2798500 636.857 -65.6168 68.8139 67.1725 561.075 30.8758 57.0055 114.552 -1141.5 PRESSAVG: 2798500 761.598 -112.672 142.493 -112.672 591.931 102.459 150.608 120.222 -1347.92 GPRESSAVG: 2798500 765.007 -117.208 145.063 -113.971 586.48 105.714 151.663 134.369 -1353.23 ENERGY: 2798500 6412.2466 12233.4091 4981.9222 249.6495 -113644.4424 1392.6130 1.2170 0.0000 35199.1558 -53174.2292 308.3931 -88373.3850 -52992.1674 309.1106 -12174.5388 18.8120 455889.1566 1.8689 -0.5809 SMD 2798600 -16.5319 -6.44526 -22.1984 0 0 -142.303 PRESSURE: 2798600 -11705 394.179 48.1167 394.179 -11806.3 181.3 59.9221 195.66 -13553.6 GPRESSURE: 2798600 431.187 96.6028 -102.01 203.617 384.341 -15.0815 41.1705 132.374 -1117.35 PRESSAVG: 2798600 717.863 -3.32857 149.703 -3.32857 562.566 74.3199 156.793 88.4843 -1276.88 GPRESSAVG: 2798600 714.761 -6.69672 148.147 -2.65208 563.493 85.8916 168.29 80.045 -1278.94 ENERGY: 2798600 6361.4813 12359.6681 5041.2592 229.5699 -113694.6894 1291.0204 1.0109 0.0000 35220.4978 -53190.1818 308.5801 -88410.6795 -53002.1519 309.3019 -12354.9825 -100.6078 455779.4871 1.1838 -0.2295 SMD 2798700 -16.2072 -6.93272 -22.4378 0 0 -59.4819 PRESSURE: 2798700 -12058.7 -295.545 651.047 -295.545 -11512.8 323.2 660.179 336.086 -14261.1 GPRESSURE: 2798700 339.502 -61.8624 327.581 -165.891 529.234 132.682 222.649 291.924 -1801.87 PRESSAVG: 2798700 667.13 21.8805 167.808 21.8805 782.323 166.087 178.122 179.238 -1381.03 GPRESSAVG: 2798700 674.831 26.9276 166.423 19.4679 788.476 157.968 184.337 175.228 -1382.66 ENERGY: 2798700 6417.9338 12243.7376 5005.4837 238.1175 -113683.7100 1200.5560 0.8706 0.0000 35333.8874 -53243.1234 309.5735 -88577.0108 -53055.4706 310.0277 -12610.8318 -311.0445 455951.1952 22.8070 26.8840 SMD 2798800 -16.0462 -7.51516 -22.6407 0 -0 10.6727 PRESSURE: 2798800 -11783 -138.304 427.301 -138.304 -11786.1 303.651 434.942 303.668 -13791 GPRESSURE: 2798800 604.586 -14.1619 146.241 -145.695 472.626 201.362 184.781 147.729 -1675.09 PRESSAVG: 2798800 692.969 -12.2243 131.366 -12.2243 609.898 100.856 141.178 105.234 -1196.11 GPRESSAVG: 2798800 692.388 -15.1668 140.511 -13.5688 607.157 94.4031 131.421 113.756 -1198.71 ENERGY: 2798800 6407.5900 12277.3537 4955.9875 247.3207 -113783.0435 1295.9370 1.0440 0.0000 35276.3480 -53321.4626 309.0694 -88597.8106 -53128.8159 309.5476 -12453.3577 -199.2922 455049.4190 35.5846 33.6130 SMD 2798900 -16.104 -7.2869 -22.3486 0 0 -91.1711 PRESSURE: 2798900 -11339 -59.8945 404.35 -59.8945 -11133.9 -289.342 414.4 -282.292 -13749.7 GPRESSURE: 2798900 940.695 -68.4983 78.6398 -24.3522 892.675 -45.8861 201.641 -145.068 -1323.46 PRESSAVG: 2798900 656.672 -33.1606 271.514 -33.1606 604.937 -29.574 279.959 -25.7432 -1226.66 GPRESSAVG: 2798900 653.363 -40.7076 263.092 -27.3014 592.834 -18.4311 278.427 -36.4989 -1215.69 ENERGY: 2798900 6351.0652 12219.3167 4987.6672 259.0526 -113642.3841 1256.7105 1.5166 0.0000 35204.4949 -53362.5606 308.4399 -88567.0555 -53175.2803 308.4259 -12074.1903 169.9711 455537.8496 11.6508 10.1676 SMD 2799000 -16.1512 -6.67801 -22.3833 0 0 -79.46 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2799000 -12063.3 15.5851 493.358 15.5851 -11684.1 -37.1651 501.422 -37.19 -13642.7 GPRESSURE: 2799000 539.616 -194.791 187.906 -82.3985 469.222 -244.114 180.827 -31.0063 -1336.41 PRESSAVG: 2799000 564.824 -86.4988 138.783 -86.4988 543.197 82.397 148.079 82.1268 -1226.92 GPRESSAVG: 2799000 566.689 -85.9573 140.099 -86.3117 550.207 75.1347 150.91 95.552 -1233.58 TIMING: 2799000 CPU: 35315.9, 0.0228887/step Wall: 35315.9, 0.0228887/step, 28.3566 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2799000 6394.4354 12183.5161 5009.6519 277.4012 -113593.6557 1241.1228 2.1387 0.0000 35168.0154 -53317.3742 308.1203 -88485.3897 -53138.3133 308.3395 -12463.3667 -109.1900 454826.7146 -39.6319 -38.8947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2799000 WRITING COORDINATES TO DCD FILE AT STEP 2799000 WRITING COORDINATES TO RESTART FILE AT STEP 2799000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2799000 FINISHED WRITING RESTART VELOCITIES SMD 2799100 -15.8084 -6.18251 -22.4862 0 0 -44.0402 PRESSURE: 2799100 -12075.5 -362.921 514.912 -362.921 -11991.1 318.275 523.109 309.091 -13405.1 GPRESSURE: 2799100 368.309 -219.944 149.474 -483.151 367.727 178.913 233.493 35.5827 -957.391 PRESSAVG: 2799100 606.816 -4.17561 186.731 -4.17561 593.764 15.9851 194.799 9.63251 -1120.28 GPRESSAVG: 2799100 598.964 9.88405 187.202 -16.1212 599.962 14.3671 200.885 -3.37362 -1120.07 ENERGY: 2799100 6447.2924 12265.1394 5022.2438 248.1266 -113708.7049 1290.4732 1.9072 0.0000 35076.4890 -53357.0334 307.3184 -88433.5225 -53173.3297 308.3961 -12490.5829 -73.7849 454445.4774 26.7678 26.2863 SMD 2799200 -15.3691 -6.7598 -22.2971 0 0 -110.097 PRESSURE: 2799200 -11515.3 -273.298 72.7163 -273.298 -11236.8 199.676 76.3809 183.043 -13278 GPRESSURE: 2799200 630.566 -192.155 8.51404 -276.439 852.666 220.802 -25.1718 143.262 -1121.38 PRESSAVG: 2799200 509.512 -34.1551 30.3514 -34.1551 549.035 136.918 37.32 123.843 -1064.59 GPRESSAVG: 2799200 514.778 -29.0919 29.8355 -26.3617 545.302 133.084 35.5349 126.619 -1065.51 ENERGY: 2799200 6361.8602 12262.5513 4980.0765 220.7495 -113768.5183 1252.9689 1.3410 0.0000 35230.7169 -53458.2540 308.6696 -88688.9709 -53271.7082 308.4968 -12010.0283 120.6169 453951.2916 -2.0130 -1.8094 LDB: ============= START OF LOAD BALANCING ============== 35328.1 LDB: ============== END OF LOAD BALANCING =============== 35328.1 SMD 2799300 -15.3161 -6.9398 -22.3804 0 0 -81.494 PRESSURE: 2799300 -11669.9 -211.329 298.386 -211.329 -11568.3 245.768 293.06 234.541 -13666.7 GPRESSURE: 2799300 501.222 -95.3982 241.541 204.666 479.383 105.749 177.95 38.634 -1450.15 PRESSAVG: 2799300 621.588 27.7507 125.173 27.7507 565.312 74.1246 123.394 60.6091 -1141.56 GPRESSAVG: 2799300 622.667 27.5911 123.25 31.8118 562.227 82.9314 121.465 64.075 -1135.3 ENERGY: 2799300 6283.6790 12284.4125 4966.8786 246.9929 -113376.4868 917.9299 1.3117 0.0000 35219.1294 -53456.1527 308.5681 -88675.2821 -53266.8017 308.1320 -12301.6438 -156.5159 455069.7845 15.1143 16.5330 LDB: ============= START OF LOAD BALANCING ============== 35330.4 LDB: TIME 35330.4 LOAD: AVG 1.50424 MAX 1.5601 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22411 LDB: TIME 35330.4 LOAD: AVG 1.50424 MAX 1.5601 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22411 LDB: ============== END OF LOAD BALANCING =============== 35330.4 SMD 2799400 -15.7601 -6.86832 -22.6875 0 -0 24.8335 PRESSURE: 2799400 -11425.7 -310.686 -262.667 -310.686 -11756.5 230.987 -277.225 220.768 -13753.3 GPRESSURE: 2799400 771.302 -136.324 -217.4 -255.463 629.588 206.316 -10.65 208.683 -1182.1 PRESSAVG: 2799400 667.579 -56.9078 78.1436 -56.9078 560.192 188.013 65.7521 176.313 -1223.66 GPRESSAVG: 2799400 665.805 -62.8283 80.1807 -55.2546 571.741 188.563 84.9975 182.216 -1224.3 ENERGY: 2799400 6384.6679 12280.9677 4970.5784 243.7705 -113687.2526 1189.9028 2.5574 0.0000 35183.7297 -53431.0782 308.2580 -88614.8079 -53246.7510 307.9299 -12311.8246 72.9312 454485.3204 1.3715 4.4164 SMD 2799500 -16.2434 -6.73696 -22.854 0 -0 82.3154 PRESSURE: 2799500 -11651.1 -514.305 163.452 -514.305 -11782.1 300.954 158.47 295.766 -13866.8 GPRESSURE: 2799500 495.26 -262.562 193.285 -318.834 288.399 219.113 153.052 -43.8444 -1714.33 PRESSAVG: 2799500 668.617 -36.6354 -11.0169 -36.6354 632.559 94.7743 -23.067 90.0557 -1337.93 GPRESSAVG: 2799500 673.446 -41.2709 -4.69342 -35.9075 624.523 92.5818 -39.9859 83.7903 -1345.21 ENERGY: 2799500 6375.3163 12300.1316 5018.9795 241.0163 -113683.3703 1248.9334 0.9657 0.0000 35019.9679 -53478.0595 306.8232 -88498.0275 -53293.2178 308.2725 -12433.3037 -310.2227 455414.2486 -12.2502 -15.7473 SMD 2799600 -16.0888 -6.41079 -22.3781 0 0 -83.3275 PRESSURE: 2799600 -11561.1 364.316 44.2246 364.316 -11282.4 105.114 40.9931 98.7781 -13687.8 GPRESSURE: 2799600 887.09 268.172 301.448 301.891 801.353 39.7116 205.114 23.3756 -1337.9 PRESSAVG: 2799600 594.434 -58.0232 109.651 -58.0232 622.21 128.097 106.15 123.983 -1244.3 GPRESSAVG: 2799600 586.227 -49.7854 103.706 -64.5971 623.8 130.327 96.2154 131.339 -1241.16 ENERGY: 2799600 6341.9817 12198.7252 5032.8557 264.6383 -113553.0573 1201.9778 0.6557 0.0000 34996.5216 -53515.7013 306.6178 -88512.2229 -53334.0687 307.2070 -12177.1124 116.8473 455603.4784 -9.2185 -10.3776 SMD 2799700 -15.9846 -6.58914 -22.6002 0 0 -6.52076 PRESSURE: 2799700 -11550.8 86.1857 -101.338 86.1857 -11875.8 176.523 -104.409 177.427 -13329.4 GPRESSURE: 2799700 877.285 179.897 69.5544 314.832 490.117 143.501 76.3963 297.427 -921.89 PRESSAVG: 2799700 608.548 9.03 175.297 9.03 616.103 28.8324 173.114 26.7149 -1279.03 GPRESSAVG: 2799700 608.725 1.64999 180.698 -1.18282 612.283 32.1587 187.888 21.8534 -1263.69 ENERGY: 2799700 6371.4934 12194.9857 4980.8921 238.6561 -113958.7992 1515.5866 0.5650 0.0000 35127.5184 -53529.1020 307.7655 -88656.6204 -53345.6054 307.3821 -12252.0123 148.5038 455162.1498 -18.1276 -14.2260 SMD 2799800 -16.419 -6.82163 -22.6538 0 -0 11.7332 PRESSURE: 2799800 -11737.9 -8.97067 523.714 -8.97067 -12204.6 42.6658 524.481 38.5811 -13838.1 GPRESSURE: 2799800 512.893 -43.5503 372.536 -111.641 88.317 -4.7941 545.723 29.108 -1659.76 PRESSAVG: 2799800 775.725 -87.7198 190.886 -87.7198 638.425 51.2241 189.621 47.9364 -1334.53 GPRESSAVG: 2799800 776.497 -90.7188 184.147 -81.9481 637.977 54.8776 173.4 51.784 -1346.84 ENERGY: 2799800 6384.2141 12231.1659 5005.4734 241.5109 -113874.5954 1269.3242 1.1856 0.0000 35248.8998 -53492.8213 308.8289 -88741.7212 -53302.6854 308.1422 -12593.5561 -352.8513 455710.6780 26.5386 22.5443 SMD 2799900 -16.5393 -6.67734 -22.1443 0 0 -165.612 PRESSURE: 2799900 -11395.6 152.674 312.368 152.674 -11529.6 -4.65535 320.883 -15.9419 -13756.1 GPRESSURE: 2799900 949.342 10.7966 87.3685 5.93165 762.154 -136.339 470.82 -31.4249 -1297.57 PRESSAVG: 2799900 718.594 -36.854 145.472 -36.854 596.102 -50.2285 150.112 -59.207 -1285.81 GPRESSAVG: 2799900 717.343 -43.4242 153.957 -43.5582 599.487 -55.723 156.485 -63.3681 -1290.98 ENERGY: 2799900 6374.9574 12187.7433 5002.0119 244.5992 -113737.7252 1261.2814 1.1578 0.0000 35119.3026 -53546.6715 307.6935 -88665.9741 -53363.7666 308.7485 -12227.1283 137.9757 455672.8936 9.6289 8.6177 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2800000 -16.332 -6.12583 -22.0482 0 0 -199.323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2800000 -10863.4 -40.0528 314.276 -40.0528 -10998.7 -26.4676 318.393 -38.0745 -12406 GPRESSURE: 2800000 1257.37 -150.858 390.814 -28.6955 1091.63 -100.545 383.414 -157.25 -444.616 PRESSAVG: 2800000 713.167 -5.45566 180.13 -5.45566 670.635 39.1805 187.963 28.1276 -1356.69 GPRESSAVG: 2800000 716.178 12.9237 177.368 5.44615 671.98 42.7506 190.102 26.6297 -1350.12 TIMING: 2800000 CPU: 35338.8, 0.0229267/step Wall: 35338.8, 0.0229267/step, 28.3973 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800000 6331.9638 12179.8540 4974.6787 265.4085 -113945.6238 1571.2337 1.4766 0.0000 35079.7379 -53541.2706 307.3468 -88621.0085 -53361.2467 307.9093 -11422.6902 634.7960 454164.5499 9.0364 12.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800000 WRITING COORDINATES TO DCD FILE AT STEP 2800000 WRITING COORDINATES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART VELOCITIES SMD 2800100 -16.2644 -6.08686 -22.5795 0 0 -15.095 PRESSURE: 2800100 -12078.3 -190.551 -371.786 -190.551 -11630.6 -435.644 -364.327 -440.068 -13824.3 GPRESSURE: 2800100 296.011 -132.878 -138.235 -151.934 337.267 -466.132 -246.269 -511.535 -1698.96 PRESSAVG: 2800100 638.661 37.4613 129.402 37.4613 641.949 -78.3398 135.652 -84.053 -1296.64 GPRESSAVG: 2800100 641.848 33.026 123.159 37.2888 643.359 -85.7718 136.063 -78.2479 -1306.26 ENERGY: 2800100 6435.9798 12185.4030 4982.3756 250.7403 -113556.5932 966.8832 2.7034 0.0000 35101.1109 -53631.3970 307.5341 -88732.5079 -53453.3534 307.6724 -12511.0256 -355.2279 455443.8125 -5.3422 -7.0190 SMD 2800200 -15.8716 -6.46698 -22.6322 0 -0 2.86457 PRESSURE: 2800200 -11563.1 -74.8478 185.04 -74.8478 -11595.3 -221.261 188.779 -212.887 -13647 GPRESSURE: 2800200 772.867 152.773 -95.2119 96.5006 751.86 -20.8139 334.703 -174.944 -1314.98 PRESSAVG: 2800200 749.967 -36.4102 54.5707 -36.4102 664.64 -47.5628 57.5179 -44.7963 -1301.3 GPRESSAVG: 2800200 754.364 -37.2076 57.8114 -42.9617 666.437 -45.8942 65.566 -54.6684 -1298.82 ENERGY: 2800200 6362.8189 12445.3194 5037.9076 233.6013 -113880.3669 1417.0473 1.5015 0.0000 34748.4947 -53633.6762 304.4447 -88382.1709 -53453.9190 307.4094 -12268.4908 69.9155 454108.8389 37.7685 40.6618 SMD 2800300 -16.0038 -6.62628 -22.3734 0 0 -87.4112 PRESSURE: 2800300 -11490.3 64.3358 344.147 64.3358 -11840 -4.67342 354.57 15.2773 -13504.1 GPRESSURE: 2800300 915.15 148.212 163.261 85.8568 486.237 87.3526 142.902 -7.93083 -1434.18 PRESSAVG: 2800300 738.392 13.6099 82.8616 13.6099 609.988 3.81974 92.2665 18.8408 -1338.43 GPRESSAVG: 2800300 732.155 11.7027 77.7677 19.7173 612.418 7.05354 89.5511 21.9571 -1338.56 ENERGY: 2800300 6407.9992 12300.3286 5016.8118 245.6013 -113861.9523 1329.3637 2.0847 0.0000 35100.0284 -53459.7347 307.5246 -88559.7630 -53273.9496 308.0103 -12278.1337 -10.9298 455174.3714 3.3174 2.0058 SMD 2800400 -16.1616 -6.64117 -22.223 0 0 -140.006 PRESSURE: 2800400 -11879.2 165.737 184.208 165.737 -12469.6 -43.0806 196.971 -33.9942 -13530.1 GPRESSURE: 2800400 468.92 145.616 246.056 -4.3511 144.363 -12.5504 196.184 -98.8702 -1532.73 PRESSAVG: 2800400 691.114 -22.9312 61.4251 -22.9312 534.76 -126.348 71.8337 -107.67 -1276.84 GPRESSAVG: 2800400 698.724 -25.1229 76.8318 -28.5799 530.881 -127.466 57.9954 -103.535 -1276.97 ENERGY: 2800400 6268.8469 12213.2039 5041.4292 249.4715 -113494.0938 1162.8218 2.8341 0.0000 35051.3710 -53504.1154 307.0983 -88555.4864 -53319.5641 307.7716 -12626.2914 -306.4823 455885.1323 -16.9873 -15.7878 SMD 2800500 -16.3263 -6.76714 -22.464 0 0 -56.6352 PRESSURE: 2800500 -11590.8 124.72 51.461 124.72 -11823.1 -186.87 70.2862 -177.18 -13445.3 GPRESSURE: 2800500 777.202 158.524 -71.7504 314.61 791.031 -90.2623 -8.51304 -249.161 -1097.43 PRESSAVG: 2800500 815.197 7.0255 109.641 7.0255 457.551 -65.8815 126.424 -57.2478 -1267.38 GPRESSAVG: 2800500 800.838 7.89341 112.858 11.891 458.212 -66.3477 129.692 -53.2742 -1262.28 ENERGY: 2800500 6400.5140 12195.4358 5050.1112 241.0021 -113748.7636 1325.9024 4.1674 0.0000 34943.9907 -53587.6400 306.1575 -88531.6307 -53404.4549 306.6901 -12286.4076 156.9342 454669.1204 1.7876 -1.0752 SMD 2800600 -16.3359 -6.43195 -22.4404 0 0 -65.1716 PRESSURE: 2800600 -11963.1 -363.643 295.203 -363.643 -12325.1 -50.5069 320.423 -39.9571 -14309.8 GPRESSURE: 2800600 601.718 -150.508 35.8399 -119.591 151.511 16.9408 275.447 79.6538 -1969.1 PRESSAVG: 2800600 703.23 107.94 72.198 107.94 584.991 -71.2513 91.7898 -60.5401 -1271.13 GPRESSAVG: 2800600 719.358 114.281 55.8869 109.353 579.659 -70.931 101.388 -72.6686 -1276.92 ENERGY: 2800600 6469.6811 12293.3621 5048.8577 230.4298 -113723.4681 1209.3339 4.7531 0.0000 34979.8304 -53487.2201 306.4715 -88467.0505 -53300.9063 307.5705 -12866.0011 -405.2916 455511.6971 5.6982 7.3655 SMD 2800700 -16.1166 -6.43289 -22.7689 0 -0 48.5987 PRESSURE: 2800700 -11565.1 470.691 -273.827 470.691 -12191.4 -339.508 -253.482 -334.495 -13227.6 GPRESSURE: 2800700 723.716 257.513 -201.052 454.794 -2.23495 -154.559 -112.702 -132.472 -1340.27 PRESSAVG: 2800700 737.599 25.2741 -81.6544 25.2741 661.637 -135.053 -58.9688 -128.394 -1324.2 GPRESSAVG: 2800700 736.113 11.4844 -74.7914 14.2704 657.044 -131.96 -58.7073 -119.004 -1331.53 ENERGY: 2800700 6404.3327 12199.2240 5060.9212 233.1768 -113700.2532 1192.7761 3.2272 0.0000 34990.0634 -53616.5318 306.5612 -88606.5952 -53429.6905 307.2005 -12328.0135 -206.2636 454849.6576 25.0128 20.5423 SMD 2800800 -16.505 -6.16859 -22.6355 0 -0 1.92338 PRESSURE: 2800800 -11518.3 288.307 -411.422 288.307 -11319.1 20.1188 -385.973 19.2803 -13585.2 GPRESSURE: 2800800 1041.99 53.5351 -109.61 278.391 1123.19 -40.8023 -174.31 66.8798 -1260.79 PRESSAVG: 2800800 767.575 96.9535 -55.9162 96.9535 641.516 -66.5801 -32.1443 -64.1123 -1392.6 GPRESSAVG: 2800800 761.13 91.2398 -50.1786 97.5847 653.388 -75.0911 -30.8858 -77.4402 -1384.6 ENERGY: 2800800 6401.0762 12150.1216 5036.1543 281.7703 -114081.7963 1404.5828 3.9682 0.0000 35173.9696 -53630.1534 308.1724 -88804.1230 -53440.0314 307.2046 -12140.8526 301.4630 454430.7148 5.4978 9.9713 SMD 2800900 -16.2 -6.34634 -22.3283 0 0 -105.143 PRESSURE: 2800900 -11855.1 -177.591 -227.955 -177.591 -11694.7 5.30095 -200.723 10.446 -13924.5 GPRESSURE: 2800900 540.867 -9.16126 -22.1967 -156.113 571.889 -11.07 18.4109 155.81 -1377.36 PRESSAVG: 2800900 766.711 10.3001 54.9936 10.3001 700.551 -5.20085 81.8494 -8.76908 -1477 GPRESSAVG: 2800900 767.437 18.0847 43.858 12.2982 686.018 5.00093 80.5941 -11.2071 -1467.19 ENERGY: 2800900 6423.8366 12200.9147 5050.3703 248.5270 -113865.9727 1318.1103 4.4635 0.0000 35034.8672 -53584.8831 306.9537 -88619.7503 -53397.2864 307.1697 -12491.4239 -88.1998 456217.3628 -3.2465 -4.5796 SMD 2801000 -16.2529 -6.68745 -22.5199 0 0 -38.9291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2801000 -12028.4 245.788 79.7897 245.788 -11914.9 58.457 97.112 63.6924 -13935.4 GPRESSURE: 2801000 393.986 119.314 86.928 185.302 358.137 116.753 25.3955 116.146 -1438.21 PRESSAVG: 2801000 843.191 22.3559 -10.7813 22.3559 576.196 7.65572 10.9181 15.8935 -1406.95 GPRESSAVG: 2801000 838.434 22.8607 -12.3533 21.2312 582.946 0.159164 5.75845 27.1804 -1418.1 TIMING: 2801000 CPU: 35361.8, 0.0229281/step Wall: 35361.8, 0.0229281/step, 28.3926 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2801000 6360.3012 12256.4558 5043.8899 233.1280 -113557.7332 1072.4044 4.5093 0.0000 35004.9309 -53582.1137 306.6914 -88587.0446 -53394.7653 307.4961 -12626.2136 -228.6944 456817.1103 4.1462 1.0939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2801000 WRITING COORDINATES TO DCD FILE AT STEP 2801000 WRITING COORDINATES TO RESTART FILE AT STEP 2801000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2801000 FINISHED WRITING RESTART VELOCITIES SMD 2801100 -16.031 -7.24094 -22.32 0 0 -108.748 PRESSURE: 2801100 -11375.4 -67.3994 45.7519 -67.3994 -11285.3 -218.997 72.2343 -218.847 -13493.6 GPRESSURE: 2801100 936.056 -260.266 59.9309 -139.388 850.209 -265.061 -31.8683 64.5985 -1031.38 PRESSAVG: 2801100 633.676 26.1775 89.2285 26.1775 628.984 -64.2844 109.824 -58.7871 -1275.73 GPRESSAVG: 2801100 643.507 21.218 91.9186 24.5632 628.509 -62.595 119.592 -64.3704 -1275.83 ENERGY: 2801100 6288.9621 12359.5818 5009.4464 240.5924 -113747.8995 1262.9562 3.1373 0.0000 35035.0464 -53548.1769 306.9553 -88583.2232 -53359.8224 307.6494 -12051.4607 251.6277 455115.2557 -4.3564 -1.2722 SMD 2801200 -15.7875 -7.05626 -22.3789 0 0 -88.6144 PRESSURE: 2801200 -11709.4 -224.154 228.361 -224.154 -11429.7 -352.933 251.03 -352.8 -14216.6 GPRESSURE: 2801200 490.575 -182.007 60.7633 -113.539 518.383 -222.675 -49.5099 -120.45 -1750.16 PRESSAVG: 2801200 801.614 -35.1399 85.0218 -35.1399 655.956 -110.333 109.569 -116.472 -1470.23 GPRESSAVG: 2801200 805.069 -20.5443 89.5531 -32.5741 652.109 -97.0653 94.1204 -107.755 -1471.23 ENERGY: 2801200 6430.2189 12118.6519 5030.7587 247.1555 -113788.9977 1257.1349 2.8728 0.0000 35124.3518 -53577.8530 307.7377 -88702.2048 -53385.9448 308.1106 -12451.9106 -247.0688 455896.0589 -4.2210 -4.6843 SMD 2801300 -15.8857 -7.10036 -22.3552 0 0 -97.2123 PRESSURE: 2801300 -11611.3 -460.041 136.287 -460.041 -10769.7 163.973 154.873 167.375 -13297.8 GPRESSURE: 2801300 799.304 -231.666 104.799 -346.399 944.73 100.264 -135.62 -56.6606 -1038.51 PRESSAVG: 2801300 757.365 -49.2356 -52.2902 -49.2356 772.793 -0.821131 -32.3151 3.71167 -1403.89 GPRESSAVG: 2801300 745.526 -55.8493 -55.9595 -47.7441 772.126 -16.5804 -33.2769 0.0542585 -1400.38 ENERGY: 2801300 6421.2613 12193.4205 4985.9980 220.1705 -113959.4698 1509.4326 2.7633 0.0000 34914.3598 -53712.0638 305.8979 -88626.4236 -53527.4749 307.3803 -11892.9155 235.1748 454856.9221 42.0884 39.0914 SMD 2801400 -16.493 -7.15032 -22.3453 0 0 -101.004 PRESSURE: 2801400 -11486.9 618.264 -3.47769 618.264 -11444.8 -263.981 8.91855 -264.22 -14098.3 GPRESSURE: 2801400 691.363 437.568 -138.677 508.793 414.373 -267.133 52.2323 -141.945 -1941.85 PRESSAVG: 2801400 724.976 18.5273 -60.2212 18.5273 655.134 -44.8569 -44.1438 -44.2792 -1291.57 GPRESSAVG: 2801400 730.581 13.4506 -64.709 9.40676 659.568 -45.8856 -37.2981 -54.7984 -1292.49 ENERGY: 2801400 6328.9529 12222.7239 5018.0784 245.3186 -113769.7574 1083.8850 2.4832 0.0000 35175.0276 -53693.2878 308.1817 -88868.3154 -53506.5373 307.2555 -12343.3209 -278.7035 456603.9540 29.5140 32.5542 SMD 2801500 -16.2862 -7.09571 -22.071 0 0 -196.612 PRESSURE: 2801500 -11483.4 91.119 113.169 91.119 -11385.4 -507.032 129.908 -516.422 -13255.4 GPRESSURE: 2801500 889.545 57.0025 155.887 21.9785 273.658 -219.908 243.506 -552.288 -1367.92 PRESSAVG: 2801500 600.538 54.2109 161.001 54.2109 610.765 -131.875 174.179 -142.438 -1353.6 GPRESSAVG: 2801500 596.321 64.095 165.847 64.3071 617.962 -120.45 169.949 -139.135 -1348.37 ENERGY: 2801500 6382.2720 12111.6651 5062.9407 233.6643 -113826.3776 1278.5218 3.4448 0.0000 35072.3110 -53681.5580 307.2818 -88753.8690 -53492.1556 307.3975 -12041.4101 -68.2406 455473.4179 -47.4334 -44.6945 SMD 2801600 -15.7777 -6.76036 -22.0498 0 0 -204.352 PRESSURE: 2801600 -11898 -32.1396 -185.003 -32.1396 -11470.5 -200.467 -167.151 -199.801 -13823.2 GPRESSURE: 2801600 486.829 -123.085 -98.8333 -82.844 446.95 -32.7255 -136.586 -187.43 -1657.65 PRESSAVG: 2801600 758.338 101.638 39.0918 101.638 774.253 -17.5073 54.7539 -21.9345 -1419.65 GPRESSAVG: 2801600 763.05 99.3704 46.4471 99.0513 774.109 -13.8489 59.5125 -17.78 -1419.8 ENERGY: 2801600 6440.6415 12094.9243 5003.2090 237.3180 -113866.1575 1218.3253 3.3784 0.0000 35285.1503 -53583.2107 309.1465 -88868.3610 -53391.5331 307.8511 -12397.2242 -241.2916 456685.7068 37.6454 39.1196 SMD 2801700 -15.8593 -6.47346 -22.3574 0 0 -97.822 PRESSURE: 2801700 -11717.1 86.2409 -32.6618 86.2409 -11947.9 3.26519 -15.3941 8.28133 -13961.3 GPRESSURE: 2801700 546.241 136.182 20.6253 -68.6506 372.931 -39.6536 79.826 0.0177151 -1444.25 PRESSAVG: 2801700 682.702 130.026 100.222 130.026 649.55 -183.258 116.463 -180.114 -1377.49 GPRESSAVG: 2801700 680.175 126.841 91.0696 129.605 649.593 -192.344 114.618 -175.677 -1375.14 ENERGY: 2801700 6436.7657 12168.6126 5063.8264 256.6356 -113750.1072 1060.1936 3.5521 0.0000 35056.4599 -53704.0613 307.1429 -88760.5212 -53524.8580 307.6385 -12542.1097 -175.0273 456826.1119 -15.0792 -15.1243 SMD 2801800 -16.1823 -7.10381 -22.6463 0 -0 2.20268 PRESSURE: 2801800 -11505.1 208.498 -66.9106 208.498 -11397.5 -66.9447 -57.8458 -64.3022 -13390.5 GPRESSURE: 2801800 813.222 104.168 -66.6889 -50.3997 748.509 -23.9102 32.6712 45.895 -906.98 PRESSAVG: 2801800 789.442 54.5917 5.83863 54.5917 758.386 -24.5753 19.7177 -21.1039 -1404.83 GPRESSAVG: 2801800 790.216 58.2694 15.4928 60.9538 753.817 -31.0736 21.7888 -18.7617 -1409.77 ENERGY: 2801800 6362.7599 12254.8644 5003.4678 245.9684 -113833.6568 1198.0416 3.4657 0.0000 35084.1851 -53680.9039 307.3858 -88765.0890 -53494.7395 307.9562 -12097.6886 218.2505 456008.7582 47.6667 44.7538 SMD 2801900 -16.2394 -7.27918 -22.3735 0 0 -92.9302 PRESSURE: 2801900 -11986.1 199.657 -286.236 199.657 -12078.9 -235.107 -282.54 -222.605 -14136.2 GPRESSURE: 2801900 -25.3385 140.904 -119.384 149.744 409.785 -112.551 -56.4563 -183.637 -1958.89 PRESSAVG: 2801900 715.384 129.715 41.0278 129.715 659.778 -57.8131 45.3986 -50.726 -1454.16 GPRESSAVG: 2801900 712.945 129.789 38.1715 131.217 661.938 -55.801 47.7779 -51.6921 -1448.71 ENERGY: 2801900 6441.1122 12158.0194 5110.2475 256.1366 -113750.0079 1133.8501 4.4774 0.0000 34940.5752 -53705.5894 306.1276 -88646.1646 -53521.5845 307.1326 -12733.7378 -524.8132 456565.7796 -26.3331 -24.6087 SMD 2802000 -15.8685 -7.64128 -22.6112 0 0 -10.708 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2802000 WRITING COORDINATES TO RESTART FILE AT STEP 2802000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2802000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2802000 -11381.3 86.8053 -171.982 86.8053 -11287.9 93.3533 -169.666 116.493 -13368.8 GPRESSURE: 2802000 1057.82 42.3781 45.9159 56.1229 987.636 225.92 83.1542 33.1248 -1283.44 PRESSAVG: 2802000 754.82 59.5082 1.53806 59.5082 638.316 -47.4211 4.14132 -30.4161 -1360.56 GPRESSAVG: 2802000 757.585 55.5627 3.80838 54.0101 629.308 -41.8128 5.10817 -33.8387 -1362.02 TIMING: 2802000 CPU: 35384.7, 0.0229231/step Wall: 35384.7, 0.0229231/step, 28.3801 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2802000 6446.7674 12183.6174 5030.9355 220.7709 -114149.5651 1593.7107 3.0486 0.0000 34981.1424 -53689.5723 306.4830 -88670.7147 -53510.0256 307.9316 -12012.6758 254.0040 455779.8564 10.8594 8.2925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2802000 SMD 2802100 -15.8181 -7.84136 -22.8597 0 -0 75.294 PRESSURE: 2802100 -11407.5 42.3083 -185.694 42.3083 -11471.3 162.247 -185.804 190.053 -13797 GPRESSURE: 2802100 852.743 58.3727 -92.8328 -86.9017 610.363 162.023 -112.992 265.171 -1402.58 PRESSAVG: 2802100 842.228 144.141 2.65741 144.141 680.109 -20.8653 1.97312 5.65305 -1534.83 GPRESSAVG: 2802100 843.807 143.699 -10.4249 145.525 676.853 -21.6369 -1.88195 0.281027 -1534.83 ENERGY: 2802100 6361.5881 12125.8157 5061.0179 240.6121 -113724.9049 1249.5949 2.3055 0.0000 34991.0409 -53692.9298 306.5697 -88683.9707 -53507.1590 307.7544 -12225.2745 20.1751 455498.1999 -4.1640 -4.7243 SMD 2802200 -16.2252 -7.36076 -22.2655 0 0 -131.491 PRESSURE: 2802200 -11642.8 257.545 407.478 257.545 -11632.2 -53.9387 410.966 -38.6626 -14024.4 GPRESSURE: 2802200 617.856 164.894 237.758 169.806 356.529 -154.974 323.624 -48.5445 -1663.33 PRESSAVG: 2802200 798.461 43.7111 20.4917 43.7111 602.969 -49.1966 21.9563 -29.2743 -1374.7 GPRESSAVG: 2802200 804.442 41.9177 17.6662 51.1452 608.748 -53.7979 26.2838 -29.4721 -1377.58 ENERGY: 2802200 6465.2080 12237.1662 5051.7931 246.4977 -113940.9136 1409.0169 1.5354 0.0000 34935.8277 -53593.8686 306.0860 -88529.6963 -53407.1183 306.5543 -12433.1133 -229.6489 455249.6117 8.9111 11.8696 SMD 2802300 -16.1198 -7.11309 -21.9386 0 0 -245.411 PRESSURE: 2802300 -11363.9 223.291 327.869 223.291 -12002.2 -79.4875 334.939 -56.6743 -13736.6 GPRESSURE: 2802300 895.842 151.975 250.214 104.978 150.989 -163.804 164.513 -22.6638 -1531.29 PRESSAVG: 2802300 768.083 61.1417 53.4907 61.1417 572.838 -50.6295 56.7202 -30.8807 -1465.76 GPRESSAVG: 2802300 760.797 65.2207 58.8278 53.8503 585.266 -48.6253 51.2907 -11.9929 -1464.75 ENERGY: 2802300 6454.2206 12226.5091 5060.5359 239.0159 -113811.0771 1173.7955 2.5666 0.0000 35026.1424 -53628.2910 306.8773 -88654.4333 -53449.6355 308.0771 -12367.5616 -161.4877 455088.4004 -41.6126 -39.5623 SMD 2802400 -16.2477 -7.63866 -22.3112 0 0 -116.318 PRESSURE: 2802400 -11982.9 -213.794 269.788 -213.794 -11710.3 -273.043 266.646 -247.445 -14240.7 GPRESSURE: 2802400 477.355 -43.0465 300.156 -205.156 560.99 -92.3549 74.1754 -152.936 -1715.61 PRESSAVG: 2802400 746.788 35.2232 97.304 35.2232 693.718 -16.1926 103.333 6.8767 -1354.46 GPRESSAVG: 2802400 747.658 46.7638 91.5968 33.1205 684.404 -21.6702 110.777 -3.7455 -1354.09 ENERGY: 2802400 6384.7583 12329.2129 5076.2018 258.8103 -113931.1135 1228.6566 4.7466 0.0000 34977.1804 -53671.5466 306.4483 -88648.7270 -53483.0458 307.5479 -12644.6338 -225.7535 454120.2029 28.6812 25.9915 SMD 2802500 -16.1424 -7.47359 -22.2492 0 0 -138.186 PRESSURE: 2802500 -11055.9 328.989 191.806 328.989 -11276.2 -210.69 190.824 -193.681 -13519.8 GPRESSURE: 2802500 1328.56 179.408 195.937 157.229 996.413 -160.198 4.83699 -418.664 -995.217 PRESSAVG: 2802500 756.295 74.0374 69.6744 74.0374 575.199 -47.0777 67.8796 -23.4252 -1419.96 GPRESSAVG: 2802500 767.479 60.6024 74.8376 79.8374 569.156 -42.2418 69.4674 -31.5428 -1418.26 ENERGY: 2802500 6463.1191 12254.7653 5052.4139 240.5393 -113764.9992 1152.9258 2.3144 0.0000 34918.1177 -53680.8037 305.9308 -88598.9214 -53498.9112 307.9856 -11950.6243 443.2519 453638.7735 -29.4888 -27.2086 SMD 2802600 -15.9011 -7.26843 -22.1854 0 0 -160.702 PRESSURE: 2802600 -11350.6 59.3488 469.414 59.3488 -11842.3 -9.26703 470.491 7.11889 -13301.9 GPRESSURE: 2802600 979.105 105.806 251.845 -159.574 797.794 -145.824 324.741 -114.001 -812.842 PRESSAVG: 2802600 751.208 -29.2415 153.52 -29.2415 592.094 2.53368 153.542 21.1551 -1296.45 GPRESSAVG: 2802600 739.852 -20.3179 154.532 -38.865 603.936 -8.89085 146.605 23.6084 -1305.86 ENERGY: 2802600 6353.3445 12237.3266 5016.3458 241.9827 -113833.8679 1236.3706 2.1290 0.0000 35057.3024 -53689.0662 307.1503 -88746.3687 -53502.9747 307.6497 -12164.9376 321.3521 453665.5803 15.6166 12.6433 SMD 2802700 -15.8442 -6.62094 -22.1865 0 0 -160.663 PRESSURE: 2802700 -11863.8 66.5226 158.952 66.5226 -11586.1 63.2733 168.991 78.579 -13790.5 GPRESSURE: 2802700 552.193 -24.0383 83.6562 -96.6061 544.815 27.8723 57.2829 45.2226 -1509.27 PRESSAVG: 2802700 747.825 -4.97173 119.728 -4.97173 687.241 67.7355 125.851 87.4299 -1460.72 GPRESSAVG: 2802700 749.329 -17.7956 118.939 0.10049 684.235 77.7894 120.523 94.6549 -1455.51 ENERGY: 2802700 6401.9956 12310.9383 5062.6645 252.7145 -113888.5055 1296.6211 2.3850 0.0000 34966.1889 -53594.9976 306.3520 -88561.1865 -53414.9567 307.9831 -12413.4545 -137.4207 454571.7819 -8.5520 -7.3156 SMD 2802800 -15.2015 -6.74152 -22.4204 0 0 -79.7603 PRESSURE: 2802800 -11239.2 213.483 -67.0178 213.483 -11247.5 75.0181 -62.3701 85.2338 -13219.4 GPRESSURE: 2802800 1013.71 180.001 31.5575 6.16878 841.679 158.479 -98.6348 116.081 -1132.35 PRESSAVG: 2802800 747.746 124.899 89.5063 124.899 770.07 55.4909 94.7738 67.2886 -1490.62 GPRESSAVG: 2802800 748.174 134.615 95.1435 125.015 768.093 59.624 108.615 71.6149 -1493.55 ENERGY: 2802800 6381.1252 12206.3964 5011.9489 263.3294 -113875.9997 1238.8846 2.2893 0.0000 35180.0034 -53592.0224 308.2253 -88772.0258 -53401.5263 307.8220 -11902.0504 241.0144 454435.9720 9.0667 7.5737 SMD 2802900 -15.0941 -6.75111 -22.9943 0 -0 119.251 PRESSURE: 2802900 -11725.8 -110.335 -83.8538 -110.335 -12072.1 -249.148 -77.6588 -229.252 -13595.2 GPRESSURE: 2802900 547.158 -71.0643 -1.4095 -173.349 309.725 -33.2362 -86.7526 -114.968 -1687.5 PRESSAVG: 2802900 698.584 1.13284 39.5603 1.13284 542.732 -118.911 44.4909 -105.562 -1271.94 GPRESSAVG: 2802900 692.218 2.53486 39.6685 1.72382 544.851 -122 50.0179 -108.362 -1267.31 ENERGY: 2802900 6416.3694 12112.5727 5049.6824 257.6358 -113654.3839 1113.8544 3.4223 0.0000 35134.0991 -53566.7479 307.8231 -88700.8470 -53374.9859 307.9966 -12464.4006 -276.8739 455200.0897 -10.2078 -10.0789 SMD 2803000 -15.2974 -7.04513 -22.6973 0 -0 15.732 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2803000 -11996.6 -0.815816 -251.825 -0.815816 -11118.7 127.509 -240.388 149.318 -13441.5 GPRESSURE: 2803000 251.84 90.5664 -302.131 -57.6346 915.571 -37.5171 -172.373 149.668 -1326.34 PRESSAVG: 2803000 685.64 101.621 39.3947 101.621 576.671 5.82858 47.9607 28.5755 -1176.21 GPRESSAVG: 2803000 698.124 104.571 37.0059 98.772 574.621 5.05599 32.3652 13.6118 -1179.05 TIMING: 2803000 CPU: 35407.6, 0.0228954/step Wall: 35407.6, 0.0228954/step, 28.3394 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2803000 6329.2993 12223.1400 5032.2136 231.4636 -113919.1654 1235.1200 4.2014 0.0000 35250.9983 -53612.7292 308.8473 -88863.7275 -53425.2323 307.8578 -12185.5862 -52.9773 454625.5503 28.7012 31.2303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2803000 WRITING COORDINATES TO DCD FILE AT STEP 2803000 WRITING COORDINATES TO RESTART FILE AT STEP 2803000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2803000 FINISHED WRITING RESTART VELOCITIES SMD 2803100 -15.5701 -7.39299 -22.579 0 0 -25.7167 PRESSURE: 2803100 -11578.2 -371.955 -132.323 -371.955 -11355.5 79.8794 -115.311 108.154 -13030.1 GPRESSURE: 2803100 549.411 -238.804 -70.2788 -220.802 997.521 -174.118 -60.7874 7.02903 -930.534 PRESSAVG: 2803100 608.254 4.86083 41.0709 4.86083 600.432 -5.25212 55.8866 20.5371 -1171.33 GPRESSAVG: 2803100 596.069 5.36473 42.9034 6.82205 607.597 -14.0924 69.0952 33.6001 -1164.83 ENERGY: 2803100 6422.4258 12064.5178 5084.6872 226.8483 -113601.0955 1178.9008 4.5972 0.0000 35041.1675 -53577.9510 307.0089 -88619.1185 -53394.3549 308.3899 -11987.9316 205.4662 454784.9291 12.4531 12.9448 SMD 2803200 -15.9245 -8.11083 -22.9454 0 -0 101.221 PRESSURE: 2803200 -11952.1 -185.26 310.244 -185.26 -11942.3 466.852 322.667 494.022 -13134.5 GPRESSURE: 2803200 302.057 -115.698 226.119 -2.68956 454.991 333.681 84.2284 297.492 -1130.73 PRESSAVG: 2803200 583.895 -1.24143 22.1746 -1.24143 526.542 107.081 34.4461 135.629 -1128.94 GPRESSAVG: 2803200 585.947 -5.36705 22.3258 -2.03391 527.282 114.648 21.6675 122.556 -1134.1 ENERGY: 2803200 6348.9730 12184.9149 5032.7405 227.7679 -113591.5993 1216.6222 2.8204 0.0000 34979.7319 -53598.0286 306.4707 -88577.7605 -53411.7048 307.2637 -12342.9714 -124.5622 454860.8440 -6.1667 -6.9553 LDB: ============= START OF LOAD BALANCING ============== 35419.8 LDB: ============== END OF LOAD BALANCING =============== 35419.8 SMD 2803300 -15.6321 -8.24035 -23.0243 0 -0 128.302 PRESSURE: 2803300 -12433.8 -249.002 -129.121 -249.002 -12053.6 569.544 -119.181 590.991 -13443.2 GPRESSURE: 2803300 -63.9592 -327.374 -95.471 -124.744 -33.3558 342.458 -185.796 140.861 -1356.89 PRESSAVG: 2803300 650.327 -31.3821 -45.7299 -31.3821 622.186 115.416 -35.2775 138.914 -1262.07 GPRESSAVG: 2803300 656.354 -28.0436 -52.1412 -29.6912 615.439 116.291 -32.7425 144.157 -1261.78 ENERGY: 2803300 6430.8839 12130.3633 5060.4490 262.4187 -113853.1419 1251.8109 2.1403 0.0000 35038.2302 -53676.8456 306.9832 -88715.0758 -53494.8282 307.4328 -12643.4974 -484.7351 454638.0208 3.4803 3.3363 LDB: ============= START OF LOAD BALANCING ============== 35422.1 LDB: TIME 35422.1 LOAD: AVG 1.50904 MAX 1.54464 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22796 LDB: TIME 35422.1 LOAD: AVG 1.50904 MAX 1.54464 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22796 LDB: ============== END OF LOAD BALANCING =============== 35422.1 SMD 2803400 -15.2411 -7.94666 -23.0034 0 -0 120.673 PRESSURE: 2803400 -11699 301.248 -154.144 301.248 -11560.6 232.291 -137.226 249.104 -13179.6 GPRESSURE: 2803400 704.567 114.862 -83.1371 191.537 688.905 -6.79405 -118.426 -50.3688 -994.208 PRESSAVG: 2803400 611.648 101.213 -85.684 101.213 504.722 -62.8754 -71.3457 -43.4099 -1174.14 GPRESSAVG: 2803400 613.054 95.3878 -75.9735 101.09 500.513 -63.43 -64.4069 -38.735 -1171.9 ENERGY: 2803400 6336.0173 12190.4519 5037.4028 239.8705 -113588.7924 1171.4561 2.0679 0.0000 34938.9030 -53672.6231 306.1129 -88611.5260 -53485.1461 307.0324 -12146.3978 133.0882 454383.4901 -19.2574 -19.4444 SMD 2803500 -15.1804 -8.14755 -23.0045 0 -0 120.737 PRESSURE: 2803500 -11249.7 -189.861 -23.9335 -189.861 -11747.3 446.255 -25.1403 463.681 -12951.5 GPRESSURE: 2803500 900.388 -87.8754 -132.645 -179.107 618.884 263.383 178.951 231.962 -985.24 PRESSAVG: 2803500 615.478 -18.7697 -49.3121 -18.7697 415.156 73.586 -41.0386 89.9309 -1148.59 GPRESSAVG: 2803500 613.732 -13.9128 -40.2411 -13.6399 419.386 76.1636 -46.3685 78.6255 -1154.27 ENERGY: 2803500 6351.0755 12086.7956 5038.1365 246.4756 -113686.9107 1241.0458 1.1561 0.0000 35036.1551 -53686.0705 306.9650 -88722.2256 -53502.4519 307.1547 -11982.8330 178.0108 454624.9088 -39.3198 -40.3853 SMD 2803600 -15.1757 -8.71667 -22.7387 0 -0 28.0316 PRESSURE: 2803600 -11411.8 97.4381 -377.146 97.4381 -11876.2 180.113 -376.886 202.363 -13900.9 GPRESSURE: 2803600 729.91 90.1004 -224.356 69.3551 394.527 44.4837 -335.944 68.9761 -1503.4 PRESSAVG: 2803600 632.011 -60.6406 -12.0389 -60.6406 528.498 30.2978 -13.4394 48.9394 -1018.55 GPRESSAVG: 2803600 632.711 -64.684 -20.1238 -61.6745 529.176 27.3578 -9.31724 60.5256 -1011.67 ENERGY: 2803600 6427.4179 12194.9924 4979.7257 251.8461 -113668.1744 1221.2971 2.1464 0.0000 34932.2048 -53658.5441 306.0543 -88590.7489 -53472.7844 307.4484 -12396.3141 -126.3208 455280.9218 47.3194 50.0736 SMD 2803700 -15.0076 -8.27995 -22.575 0 0 -29.1682 PRESSURE: 2803700 -11590.3 -13.5108 130.08 -13.5108 -11839.4 -15.2327 134.703 19.4275 -13667.3 GPRESSURE: 2803700 511.022 110.558 222.057 -54.0677 551.259 -132.086 237.065 33.4575 -1340.91 PRESSAVG: 2803700 690.389 78.0425 -12.7988 78.0425 447.142 -4.52908 -11.4496 22.6317 -1227.54 GPRESSAVG: 2803700 690.674 84.1959 -11.1433 67.712 454.091 -1.96492 -6.37744 13.8543 -1235.51 ENERGY: 2803700 6383.1363 12270.9021 5037.0988 244.5100 -113982.2716 1223.3087 4.4661 0.0000 35114.5201 -53704.3296 307.6516 -88818.8496 -53511.0437 306.7432 -12365.6538 -92.8753 455576.3102 -30.0036 -30.2484 SMD 2803800 -14.9491 -8.03426 -22.5069 0 0 -53.1875 PRESSURE: 2803800 -10899.6 210.038 -211.85 210.038 -11868.3 -200.009 -206.179 -176.11 -13561.3 GPRESSURE: 2803800 1227.62 299.053 -31.5321 233.934 606.016 -146.168 -80.1324 32.3869 -1252.3 PRESSAVG: 2803800 736.78 59.3086 46.4435 59.3086 545.816 35.8936 50.1591 66.0468 -1352.73 GPRESSAVG: 2803800 732.549 55.8518 37.5624 55.1512 540.964 42.6456 44.1408 68.5027 -1347.38 ENERGY: 2803800 6411.5486 12037.0293 5070.9160 255.3782 -114127.1044 1536.2903 2.7424 0.0000 35188.3237 -53624.8760 308.2982 -88813.1997 -53437.9201 307.9710 -12109.7602 193.7801 454504.9546 -23.3785 -24.6239 SMD 2803900 -14.7671 -8.40282 -22.6897 0 -0 9.96815 PRESSURE: 2803900 -11349.4 230.338 -312.588 230.338 -12053.6 120.764 -308.09 144.922 -13389.4 GPRESSURE: 2803900 795.253 -67.8045 -246.993 310.197 232.777 47.1147 -159.418 44.7083 -1439.87 PRESSAVG: 2803900 859.178 -28.5859 2.4007 -28.5859 436.102 54.4232 7.28355 77.0695 -1298.73 GPRESSAVG: 2803900 855.466 -27.4332 5.28278 -16.5177 431.399 51.5317 8.77827 78.3919 -1300.62 ENERGY: 2803900 6492.9344 12197.6384 5034.6754 266.2201 -113621.5934 1131.5491 1.5246 0.0000 35053.1853 -53443.8660 307.1142 -88497.0513 -53258.5006 308.0970 -12264.1603 -137.2791 456075.7026 -1.1487 -4.5841 SMD 2804000 -14.829 -8.07009 -23.0311 0 -0 128.215 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2804000 -10486.3 -3.04056 16.7563 -3.04056 -11314.9 122.181 20.1259 140.519 -13227.2 GPRESSURE: 2804000 1384.83 -29.4654 -102.184 -54.158 699.867 91.6922 -1.78236 18.9006 -1079.32 PRESSAVG: 2804000 694.736 14.3814 0.689432 14.3814 478.61 68.9263 3.86306 89.7434 -1279.2 GPRESSAVG: 2804000 708.529 13.1637 -1.32685 8.278 473.746 60.4166 0.918199 93.3156 -1279.62 TIMING: 2804000 CPU: 35430.6, 0.0230039/step Wall: 35430.6, 0.0230039/step, 28.4673 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2804000 6336.7498 12253.3190 5016.5712 241.9889 -113690.2328 1370.1998 1.4839 0.0000 34988.6008 -53481.3194 306.5484 -88469.9202 -53296.0833 307.8093 -11676.1223 335.1236 455353.3557 -35.2855 -32.4482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2804000 WRITING COORDINATES TO DCD FILE AT STEP 2804000 WRITING COORDINATES TO RESTART FILE AT STEP 2804000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2804000 FINISHED WRITING RESTART VELOCITIES SMD 2804100 -14.9426 -8.33434 -23.0082 0 -0 119.907 PRESSURE: 2804100 -11135.5 337.08 11.969 337.08 -12187 18.0084 21.1903 36.2412 -13508.2 GPRESSURE: 2804100 827.162 382.155 87.331 180.646 94.8157 105.183 85.2344 -17.3361 -1182.75 PRESSAVG: 2804100 783.459 65.9427 -43.0853 65.9427 477.03 17.2317 -36.8071 33.3337 -1251.97 GPRESSAVG: 2804100 775.581 69.2221 -38.1563 60.4053 488.793 17.9565 -33.4477 27.4203 -1246.52 ENERGY: 2804100 6476.8283 12097.2346 5029.3956 238.6863 -113747.3891 1259.6828 1.8092 0.0000 35193.2978 -53450.4543 308.3418 -88643.7521 -53267.5643 307.9588 -12276.9333 -86.9227 455759.5506 2.8394 5.9508 SMD 2804200 -15.4619 -8.43636 -22.5708 0 0 -32.3884 PRESSURE: 2804200 -10738.7 437.879 418.79 437.879 -11453.2 -43.8251 429.832 -27.1427 -12935.2 GPRESSURE: 2804200 1225.07 241.315 255.446 288.24 1148.72 73.4507 374.832 136.164 -588.324 PRESSAVG: 2804200 803.784 166.875 46.1063 166.875 461.036 -92.7867 55.6265 -74.211 -1220.66 GPRESSAVG: 2804200 802.033 160.215 42.4433 167.675 457.761 -86.0288 56.3837 -77.6392 -1225.74 ENERGY: 2804200 6330.4934 12166.0436 5050.3883 246.5956 -114008.7979 1542.5791 1.9767 0.0000 35243.2597 -53427.4615 308.7795 -88670.7213 -53241.1036 308.7194 -11709.0280 595.1577 454842.0060 14.7203 11.3519 SMD 2804300 -15.5452 -7.8791 -22.6129 0 0 -18.1094 PRESSURE: 2804300 -11859.8 395.944 380.931 395.944 -11842.5 -98.4559 386.906 -91.7783 -13163.5 GPRESSURE: 2804300 358.322 377.266 203.753 343.243 432.816 -101.39 237.865 15.0018 -1255.36 PRESSAVG: 2804300 746.376 139.429 65.9914 139.429 414.103 47.0028 75.1385 62.3207 -1152.12 GPRESSAVG: 2804300 754.323 132.428 64.9287 152.22 420.157 38.8619 75.0229 67.078 -1155.66 ENERGY: 2804300 6354.3352 12197.3280 5008.9303 269.0618 -113841.4597 1484.5266 1.1828 0.0000 35151.2773 -53374.8178 307.9736 -88526.0951 -53184.6215 308.7797 -12288.5909 -154.7413 455949.3169 2.7874 6.2733 SMD 2804400 -15.3633 -7.2393 -23.0732 0 -0 141.463 PRESSURE: 2804400 -11570.3 485.657 253.304 485.657 -11886.6 -104.605 252.316 -113.581 -13948.5 GPRESSURE: 2804400 531.059 469.288 -104.149 343.058 377.827 -163.586 181.368 -113.13 -1756.39 PRESSAVG: 2804400 783.879 207.412 45.7139 207.412 453.675 -60.7599 49.7359 -63.7271 -1221.7 GPRESSAVG: 2804400 787.356 210.276 45.3983 203.297 450.805 -60.4066 49.9714 -66.3481 -1219.59 ENERGY: 2804400 6397.7067 12270.0675 5040.9558 253.3650 -113626.0210 1233.5392 0.9620 0.0000 35185.3387 -53244.0860 308.2721 -88429.4248 -53053.3735 309.1454 -12468.5006 -282.5001 456685.1925 5.2839 6.1901 SMD 2804500 -15.4394 -7.26909 -22.5837 0 0 -28.9289 PRESSURE: 2804500 -11310.7 269.814 26.5163 269.814 -11366.1 279.011 32.5527 283.219 -13788.8 GPRESSURE: 2804500 969.661 87.974 103.719 104.002 876.567 343.655 18.0863 126.665 -1497.79 PRESSAVG: 2804500 790.633 122.322 129.891 122.322 488.957 -58.2725 131.978 -64.9259 -1313.92 GPRESSAVG: 2804500 779.127 119.604 133.634 117.356 490.648 -52.7505 128.548 -55.3766 -1314.49 ENERGY: 2804500 6448.5887 12339.0723 5053.2493 240.3417 -113935.2412 1469.7088 1.1106 0.0000 35269.5491 -53113.6208 309.0099 -88383.1699 -52929.5173 309.3636 -12155.1807 116.1468 455161.6818 -11.4428 -14.9046 SMD 2804600 -14.852 -8.01833 -22.3648 0 0 -105.347 PRESSURE: 2804600 -11732.8 445.187 -70.6753 445.187 -11723.7 11.0272 -58.3381 23.3561 -13813.9 GPRESSURE: 2804600 383.287 508.196 154.24 255.334 565.303 87.6991 -29.4706 229.992 -1639.16 PRESSAVG: 2804600 796.633 190.299 43.1863 190.299 631.416 25.2899 52.7837 35.9105 -1465.33 GPRESSAVG: 2804600 804.216 187.658 44.3047 195.679 621.955 27.136 55.6207 32.0364 -1458.63 ENERGY: 2804600 6432.5418 12274.8762 5042.6668 231.4048 -113635.3413 1277.8427 1.7047 0.0000 35223.6013 -53150.7029 308.6073 -88374.3043 -52966.6941 310.1123 -12423.4835 -230.1890 454855.3981 -12.4260 -10.8199 SMD 2804700 -14.8868 -7.98595 -22.4872 0 0 -63.1417 PRESSURE: 2804700 -11295.2 371.395 -47.7586 371.395 -11707.5 178.457 -37.0282 184.25 -13193.3 GPRESSURE: 2804700 789.855 271.91 -27.861 269.216 394.579 227.282 -226.776 299.274 -1027.9 PRESSAVG: 2804700 826.029 199.471 -12.6223 199.471 540.978 -32.8265 -1.3558 -22.5053 -1253.97 GPRESSAVG: 2804700 823.294 206.918 -13.8614 189.52 541.266 -35.5575 -12.5208 -18.1957 -1250.27 ENERGY: 2804700 6434.7691 12240.4844 4964.5787 244.0853 -113559.8497 1282.7957 0.6987 0.0000 35274.7212 -53117.7165 309.0552 -88392.4377 -52931.6971 309.9847 -12065.3349 52.1789 455231.7386 37.6788 38.0975 SMD 2804800 -15.5501 -8.04767 -22.6098 0 0 -20.9281 PRESSURE: 2804800 -11598.3 9.63694 -63.7394 9.63694 -12327.3 -89.556 -59.6174 -87.7784 -13510.1 GPRESSURE: 2804800 604.498 -62.0796 -2.27343 30.8763 84.0338 21.0132 32.9337 -9.04542 -1246.94 PRESSAVG: 2804800 632.08 41.4379 85.9075 41.4379 562.69 -10.4963 93.3821 -3.44993 -1258.89 GPRESSAVG: 2804800 636.084 49.1409 84.4799 55.0335 570.186 -9.29219 98.0303 -6.4285 -1265.08 ENERGY: 2804800 6528.7037 12252.7354 5026.5436 257.6388 -114039.9808 1473.6492 0.1880 0.0000 35281.2931 -53219.2292 309.1127 -88500.5223 -53042.7929 310.1840 -12478.5481 -186.1372 455142.8735 -21.3718 -19.6026 SMD 2804900 -15.9907 -7.86375 -22.6739 0 -0 1.02285 PRESSURE: 2804900 -11736.7 407.344 43.0046 407.344 -11422.8 49.2724 45.4185 61.9782 -12824.5 GPRESSURE: 2804900 869.71 263.351 -67.8038 257.598 1003.33 -88.4219 -127.303 103.527 -724.775 PRESSAVG: 2804900 728.593 61.5027 -38.8434 61.5027 484.471 59.5338 -32.9425 65.6106 -1235.01 GPRESSAVG: 2804900 730.176 51.3363 -37.2624 59.3449 485.048 54.7461 -29.5568 63.4288 -1234.84 ENERGY: 2804900 6506.5887 12231.3611 5060.9520 249.1939 -114125.1677 1490.4074 1.2755 0.0000 35306.8634 -53278.5256 309.3368 -88585.3891 -53092.3236 310.2554 -11994.6799 382.7559 454957.2288 -7.3142 -6.5384 SMD 2805000 -15.6181 -7.84267 -22.7673 0 -0 33.0964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2805000 -11966.1 -89.8115 -5.52761 -89.8115 -11773.9 150.586 1.70523 167.734 -13739.9 GPRESSURE: 2805000 252.41 -117.81 88.1588 -158.435 534.837 -64.5727 -60.5606 76.2994 -1498.52 PRESSAVG: 2805000 624.909 102.582 10.0049 102.582 638.922 105.314 15.1699 122.08 -1186.1 GPRESSAVG: 2805000 619.772 106.679 8.52192 96.6193 632.667 107.19 10.5256 123.019 -1184.5 TIMING: 2805000 CPU: 35453.6, 0.0230265/step Wall: 35453.6, 0.0230265/step, 28.4889 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2805000 6469.6526 12200.3615 5046.0723 254.2722 -113769.3791 1297.9116 1.1637 0.0000 35165.3772 -53334.5680 308.0972 -88499.9451 -53146.8493 309.5864 -12493.2881 -237.0922 454799.7808 25.9090 22.6462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2805000 WRITING COORDINATES TO DCD FILE AT STEP 2805000 WRITING COORDINATES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART VELOCITIES SMD 2805100 -15.4485 -7.59211 -22.9222 0 -0 86.574 PRESSURE: 2805100 -11975.7 244.893 -343.012 244.893 -11311.7 -20.6436 -347.297 -8.92718 -13386.3 GPRESSURE: 2805100 400.199 173.712 -89.232 161.821 979.506 -53.9697 -129.534 -70.539 -1124.46 PRESSAVG: 2805100 568.596 77.702 13.5742 77.702 689.764 -15.0588 13.8982 -1.73032 -1238.98 GPRESSAVG: 2805100 571.944 81.8088 1.5007 82.8461 687.139 -14.8311 33.5707 11.1734 -1233.96 ENERGY: 2805100 6425.6583 12282.6320 4982.5911 247.7471 -113741.7923 1397.7683 0.7026 0.0000 35124.1924 -53280.5005 307.7363 -88404.6930 -53099.7570 308.9127 -12224.5451 85.0803 456143.1329 6.4598 8.3756 SMD 2805200 -16.0263 -7.30281 -22.9598 0 -0 99.296 PRESSURE: 2805200 -11340.5 81.366 44.9591 81.366 -11327.5 220.232 42.3592 235.518 -12929.4 GPRESSURE: 2805200 1000.03 -17.9047 -61.8828 142.505 857.027 67.0953 2.79882 60.419 -718.603 PRESSAVG: 2805200 607.035 152.407 113.02 152.407 637.98 17.8953 110.44 32.2997 -1230.38 GPRESSAVG: 2805200 599.128 142.561 128.169 141.568 644.973 18.5547 88.5391 27.0519 -1231.98 ENERGY: 2805200 6451.1317 12119.0272 5076.1489 242.3564 -113622.6337 1293.2989 0.9026 0.0000 35237.1599 -53202.6080 308.7261 -88439.7679 -53022.2800 308.1711 -11865.8103 379.4861 456246.5573 4.8775 4.0413 SMD 2805300 -16.0535 -7.51755 -22.7148 0 -0 13.8291 PRESSURE: 2805300 -11797.6 -130.587 326.032 -130.587 -12330.7 -336.154 325.8 -332.126 -13858.3 GPRESSURE: 2805300 381.463 133.359 66.6781 77.9369 -124.547 -305.324 124.721 -278.699 -1764.94 PRESSAVG: 2805300 642.504 87.3664 88.2131 87.3664 547.692 -66.561 89.7595 -54.9147 -1220.79 GPRESSAVG: 2805300 638.651 101.996 77.6374 92.8124 541.538 -60.2816 97.7382 -62.125 -1218.32 ENERGY: 2805300 6490.9639 12242.5785 5039.8508 238.0838 -113667.2105 1198.9735 0.5228 0.0000 35320.3445 -53135.8927 309.4549 -88456.2372 -52950.1685 309.3081 -12662.2185 -502.6762 456105.5151 -10.1974 -12.7095 SMD 2805400 -15.8935 -7.49915 -22.4843 0 0 -66.6037 PRESSURE: 2805400 -11815.7 -156.06 263.663 -156.06 -11740.3 -55.5939 270.385 -48.9985 -13098.9 GPRESSURE: 2805400 512.509 24.2308 194.97 -122.507 603.615 -189.224 158.604 -256.685 -581.638 PRESSAVG: 2805400 782.797 -19.6676 170.686 -19.6676 433.154 -119.947 174.726 -115.371 -1220.29 GPRESSAVG: 2805400 784.53 -26.3012 169.531 -13.9646 449.188 -126.303 168.992 -119.011 -1225.43 ENERGY: 2805400 6420.2868 12417.3967 5109.3198 250.8757 -113637.4289 1359.6122 0.7504 0.0000 35018.5507 -53060.6365 306.8108 -88079.1872 -52874.5092 309.6423 -12218.3018 178.1623 455541.2794 -1.4469 2.7641 SMD 2805500 -15.5193 -7.28526 -22.4767 0 0 -69.5936 PRESSURE: 2805500 -11909.9 -2.55596 105.483 -2.55596 -11819.4 -137.722 110.462 -123.227 -13513.1 GPRESSURE: 2805500 582.862 -140.935 -163.51 1.85994 521.48 -157.711 -20.2734 -165.319 -1278.58 PRESSAVG: 2805500 737.18 9.96203 168.033 9.96203 565.081 -148.152 173.134 -139.389 -1306.22 GPRESSAVG: 2805500 743.128 6.23277 172.008 15.5563 558.578 -139.827 167.518 -139.778 -1310.63 ENERGY: 2805500 6395.3225 12236.3490 5155.8484 236.6592 -113512.5822 1271.9753 1.1878 0.0000 35040.2472 -53174.9927 307.0009 -88215.2399 -52990.2817 308.4391 -12414.1083 -58.0794 455473.7310 -1.3192 -2.9732 SMD 2805600 -15.4236 -7.30681 -22.6521 0 0 -8.98688 PRESSURE: 2805600 -11190.1 84.4526 312.963 84.4526 -11636.6 149.843 320.164 179.552 -13287.1 GPRESSURE: 2805600 1142.59 11.1186 182.604 98.2941 627.93 -54.3596 220.874 -29.5634 -1097.33 PRESSAVG: 2805600 878.985 133.454 27.9683 133.454 389.289 -42.3726 34.1127 -23.2949 -1323.3 GPRESSAVG: 2805600 875.209 138.005 22.083 131 384.398 -51.9273 45.8956 -13.4169 -1317.95 ENERGY: 2805600 6372.0463 12197.5333 5086.8121 256.6015 -113610.6644 1347.0917 2.6679 0.0000 35184.3300 -53163.5818 308.2632 -88347.9117 -52976.4052 308.6037 -12037.9210 224.3957 455074.9104 -18.3426 -19.4473 SMD 2805700 -15.5493 -7.79768 -22.7278 0 -0 16.958 PRESSURE: 2805700 -11890.2 -167.854 -157.643 -167.854 -12514.9 186.899 -156.286 198.785 -13829.9 GPRESSURE: 2805700 332.014 37.9632 -92.7611 92.9929 -70.2164 66.7083 -14.2246 185.748 -2014.89 PRESSAVG: 2805700 864.737 102.572 163.159 102.572 511.012 26.7087 167.372 49.6738 -1383.44 GPRESSAVG: 2805700 866.517 98.1309 164.825 102.124 515.352 27.5397 166.688 46.807 -1386.95 ENERGY: 2805700 6355.0018 12294.1166 5075.2361 246.3826 -113224.9060 825.1349 1.8366 0.0000 35308.7464 -53118.4510 309.3533 -88427.1974 -52930.3092 309.2344 -12744.9544 -584.3637 455820.9869 -2.5631 -1.6938 SMD 2805800 -16.0582 -8.22919 -22.6191 0 0 -21.1725 PRESSURE: 2805800 -10842.9 108.483 218.142 108.483 -11514.1 -123.042 211.864 -101.557 -13455.3 GPRESSURE: 2805800 987.889 157.35 117.511 119.394 627.492 2.35114 237.557 67.0919 -1441.04 PRESSAVG: 2805800 841.309 86.5164 55.3899 86.5164 522.216 -67.3267 53.496 -51.8602 -1272.45 GPRESSAVG: 2805800 838.79 94.5558 52.7046 76.8992 519.458 -62.1482 52.5045 -54.2179 -1268.58 ENERGY: 2805800 6429.0176 12308.6253 5140.1982 262.6036 -113500.9707 1194.1055 1.9505 0.0000 35064.1481 -53100.3218 307.2103 -88164.4700 -52906.8315 308.5802 -11937.4368 58.1132 454987.5759 30.3583 29.8891 SMD 2805900 -16.0361 -8.24522 -22.6498 0 0 -10.8309 PRESSURE: 2805900 -11039.3 158.398 466.197 158.398 -11243.7 -183.223 462.612 -168.716 -13283.1 GPRESSURE: 2805900 1091.23 204.471 407.231 175.764 1098.25 -68.4443 183.612 -201.944 -1330.24 PRESSAVG: 2805900 816.149 34.2306 177.474 34.2306 570.83 -33.9425 172.91 -16.2586 -1349.97 GPRESSAVG: 2805900 814.696 29.4856 176.869 34.7585 572.686 -23.8586 168.629 -11.2016 -1352.11 ENERGY: 2805900 6340.0948 12379.2895 5088.5106 257.0480 -113428.4278 1093.4993 0.9884 0.0000 35236.7521 -53032.2451 308.7225 -88268.9972 -52847.7829 309.3887 -11855.3434 286.4108 455421.0823 12.3357 11.7572 SMD 2806000 -16.1152 -7.62506 -22.8521 0 -0 59.1006 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2806000 -11609.3 -41.478 59.1133 -41.478 -12426.2 -419.458 61.7274 -401.098 -14105.9 GPRESSURE: 2806000 216.928 14.0534 119.134 -138.344 -106.369 -298.736 136.44 -468.118 -1872.86 PRESSAVG: 2806000 840.793 -37.4994 6.96282 -37.4994 538.195 -137.591 8.16722 -123.106 -1331.66 GPRESSAVG: 2806000 842.428 -42.9516 12.1511 -33.4429 545.279 -140.426 20.9503 -133.571 -1329.99 TIMING: 2806000 CPU: 35476.6, 0.0229744/step Wall: 35476.6, 0.0229744/step, 28.4181 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2806000 6525.3885 12331.2141 5078.6483 228.3155 -113388.0960 1065.4418 1.4591 0.0000 35093.7462 -53063.8827 307.4696 -88157.6288 -52878.5888 309.0182 -12713.8116 -587.4321 455911.9625 15.7749 19.2396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2806000 WRITING COORDINATES TO DCD FILE AT STEP 2806000 WRITING COORDINATES TO RESTART FILE AT STEP 2806000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2806000 FINISHED WRITING RESTART VELOCITIES SMD 2806100 -16.2349 -6.98881 -22.5586 0 0 -43.2326 PRESSURE: 2806100 -10767.9 -97.8207 74.708 -97.8207 -11589.8 -362.583 81.0701 -342.671 -13199.7 GPRESSURE: 2806100 1260.81 -41.1312 52.208 -53.3884 927.586 -91.262 58.987 13.5549 -1031.71 PRESSAVG: 2806100 834.742 -33.6141 114.997 -33.6141 527.739 -104.495 118.875 -87.3775 -1305.27 GPRESSAVG: 2806100 829.799 -24.525 123.991 -31.0358 524.495 -121.428 105.807 -77.9495 -1308 ENERGY: 2806100 6426.0114 12200.6136 5062.6688 215.8801 -113728.9936 1444.4415 2.7220 0.0000 35225.7919 -53150.8644 308.6265 -88376.6563 -52966.0139 309.9382 -11852.4650 385.5624 455189.6823 19.0714 15.4314 SMD 2806200 -16.0189 -7.13595 -22.4432 0 0 -83.6508 PRESSURE: 2806200 -11420.4 43.5378 362.893 43.5378 -11337.4 -223.698 370.257 -199.714 -13431 GPRESSURE: 2806200 873.059 158.449 98.3795 112.707 831.527 64.3268 255.629 15.6682 -1054.95 PRESSAVG: 2806200 722.76 -38.6858 182.84 -38.6858 528.998 -140.96 191.196 -119.34 -1285.16 GPRESSAVG: 2806200 734.863 -48.4816 162.976 -43.9674 527.713 -129.899 198.588 -122.452 -1290.46 ENERGY: 2806200 6399.6008 12353.5636 5032.1847 249.3964 -113545.3892 1187.1045 2.2513 0.0000 35232.5005 -53088.7875 308.6853 -88321.2879 -52898.9971 308.7660 -12062.9121 216.5468 455408.5215 -11.1351 -9.2934 SMD 2806300 -16.258 -7.47349 -22.8986 0 -0 74.1908 PRESSURE: 2806300 -11269.9 -55.3283 342.431 -55.3283 -11917 297.563 349.847 322.121 -13404.4 GPRESSURE: 2806300 738.569 191.905 104.488 -103.607 402.856 71.579 138.702 190.086 -1485.99 PRESSAVG: 2806300 781.202 74.7042 15.7193 74.7042 446.105 24.9273 26.0269 50.494 -1279.53 GPRESSAVG: 2806300 777.727 74.5514 22.2132 83.443 446.725 17.6078 18.2559 36.6176 -1266.28 ENERGY: 2806300 6364.5193 12359.0185 5089.8424 270.5928 -113647.8765 1055.6579 2.4704 0.0000 35439.0597 -53066.7155 310.4950 -88505.7751 -52877.9979 309.8471 -12197.1035 -114.8542 455211.3000 -17.4089 -13.9428 SMD 2806400 -15.8646 -7.4744 -22.8335 0 -0 51.2452 PRESSURE: 2806400 -11067.9 -191.672 668.069 -191.672 -12250.4 -36.8902 669.578 -12.6186 -13250.5 GPRESSURE: 2806400 1055.88 -169.198 559.965 -248.556 154.936 -44.4196 345.613 37.6085 -1195.06 PRESSAVG: 2806400 921.739 -27.6288 121.435 -27.6288 411.486 -19.9974 122.188 6.53694 -1127.51 GPRESSAVG: 2806400 916.659 -13.3644 130.63 -32.8587 412.194 -21.6309 125.641 16.6088 -1133.18 ENERGY: 2806400 6374.9814 12190.2096 5046.9313 232.3909 -113277.5414 1035.2790 2.2941 0.0000 35303.1300 -53092.3251 309.3041 -88395.4551 -52906.7157 309.7128 -12189.6212 5.2524 456158.9014 68.5712 65.2246 SMD 2806500 -15.7294 -7.24802 -22.7175 0 -0 10.5842 PRESSURE: 2806500 -11694.1 -36.5222 194.491 -36.5222 -12729.3 -169.783 195.869 -153.778 -13481.9 GPRESSURE: 2806500 311.222 -25.9997 161.92 -42.4231 79.5644 -250.106 35.3607 -55.8695 -1552.76 PRESSAVG: 2806500 808.337 -5.66811 157.695 -5.66811 446.262 -18.366 158.275 -0.273512 -1295.04 GPRESSAVG: 2806500 808.179 -9.26559 149.755 -9.89104 448.337 -21.2954 157.608 2.80573 -1299.58 ENERGY: 2806500 6454.0381 12311.1938 5107.7913 237.1773 -113325.1222 1060.3142 2.1062 0.0000 35222.2820 -52930.2193 308.5957 -88152.5013 -52741.1596 309.4704 -12635.1200 -387.3259 456285.5454 -13.4821 -14.3541 SMD 2806600 -15.3375 -7.63303 -22.7594 0 -0 24.7908 PRESSURE: 2806600 -11600 146.12 -22.2192 146.12 -11853.4 88.6683 -23.6718 104.759 -12996.9 GPRESSURE: 2806600 473.982 279.681 -120.749 174.473 520.435 136.342 232.692 -61.9745 -874.886 PRESSAVG: 2806600 768.631 -53.4154 137.457 -53.4154 364.949 41.7597 137.593 58.3095 -1158.37 GPRESSAVG: 2806600 764.36 -55.903 143.341 -62.6813 370.756 43.0624 139.52 64.339 -1145.88 ENERGY: 2806600 6424.4282 12209.1015 5003.1696 244.9591 -113350.0736 1191.1731 2.3397 0.0000 35296.1535 -52978.7489 309.2429 -88274.9023 -52794.5445 309.1005 -12150.1387 39.8433 454853.0933 -8.2635 -3.5886 SMD 2806700 -15.3411 -7.85373 -22.7993 0 -0 38.3166 PRESSURE: 2806700 -11799.1 -227.622 105.872 -227.622 -11915.8 251.026 102.621 265.511 -13535.1 GPRESSURE: 2806700 584.121 -66.0596 153.864 -182.221 345.043 243.552 135.141 140.977 -1464.76 PRESSAVG: 2806700 769.844 -54.808 92.6213 -54.808 409.242 108.903 91.0987 125.949 -1110.75 GPRESSAVG: 2806700 785.333 -52.9777 98.8808 -44.3013 409.362 112.076 84.808 115.701 -1119.41 ENERGY: 2806700 6455.2920 12376.9080 5121.3415 254.7248 -113464.6589 1121.6219 2.0349 0.0000 35143.9502 -52988.7856 307.9094 -88132.7357 -52801.5079 309.4950 -12416.6721 -178.5304 455195.6172 22.7785 25.0948 SMD 2806800 -15.6867 -7.67474 -22.7529 0 -0 21.8399 PRESSURE: 2806800 -11471.3 -167.007 113.132 -167.007 -12087.1 146.884 117.148 157.6 -13479.5 GPRESSURE: 2806800 1003.68 -52.0226 149.859 -147.825 435.295 -22.2092 70.166 154.933 -1047.72 PRESSAVG: 2806800 694.171 -28.3625 69.7987 -28.3625 555.383 38.3639 70.3513 51.1599 -1281 GPRESSAVG: 2806800 684.988 -24.3733 57.2225 -30.4929 549.162 45.9729 78.4631 47.4857 -1279.65 ENERGY: 2806800 6473.6662 12220.8462 5014.2873 242.1394 -113746.7245 1430.0724 1.7035 0.0000 35358.7352 -53005.2741 309.7912 -88364.0094 -52821.0476 309.6201 -12345.9470 130.4188 454874.6865 -10.4835 -15.1669 SMD 2806900 -15.9434 -8.24333 -22.9572 0 -0 92.4763 PRESSURE: 2806900 -11376.3 -56.7665 34.8478 -56.7665 -12028.6 387.81 45.5736 412.45 -13188 GPRESSURE: 2806900 812.639 -167.603 -142.404 -144.377 432.509 130.778 -92.397 290.938 -949.742 PRESSAVG: 2806900 634.186 -82.6839 135.976 -82.6839 582.526 61.9261 143.335 80.1627 -1241.85 GPRESSAVG: 2806900 637.186 -91.3265 147.177 -85.4377 577.604 48.5643 133.6 90.0472 -1242.7 ENERGY: 2806900 6400.0937 12185.3101 5070.9788 228.1354 -113275.0840 1123.9902 4.0663 0.0000 35399.0541 -52863.4554 310.1445 -88262.5095 -52676.1833 310.6087 -12197.6354 98.4687 454065.0287 -8.3801 -9.3040 SMD 2807000 -16.1452 -8.24132 -23.2193 0 -0 183.186 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2807000 -11927.9 161.24 210.763 161.24 -12088 -84.5467 210.749 -60.2242 -13719.4 GPRESSURE: 2807000 232.607 -3.21171 -13.2378 39.8702 411.486 -89.0999 -189.561 -117.493 -1343.78 PRESSAVG: 2807000 788.438 -64.1349 39.681 -64.1349 478.35 71.1381 43.2018 94.382 -1261.92 GPRESSAVG: 2807000 783.611 -71.6437 32.1035 -64.0308 479.939 79.1666 58.1628 95.7725 -1266.89 TIMING: 2807000 CPU: 35499.7, 0.0231104/step Wall: 35499.7, 0.0231104/step, 28.5798 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2807000 6449.3657 12243.6691 5041.3823 262.1509 -113325.5872 1033.5554 3.5947 0.0000 35417.8758 -52873.9934 310.3094 -88291.8691 -52692.2827 310.5687 -12578.4362 -233.2281 453936.3232 1.6219 -1.1135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2807000 WRITING COORDINATES TO DCD FILE AT STEP 2807000 WRITING COORDINATES TO RESTART FILE AT STEP 2807000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2807000 FINISHED WRITING RESTART VELOCITIES SMD 2807100 -15.7897 -7.74211 -22.7104 0 -0 6.02889 PRESSURE: 2807100 -11500.2 -45.4888 39.4588 -45.4888 -12072.4 265.653 49.5848 284.906 -13442.3 GPRESSURE: 2807100 478.908 33.4978 54.3166 63.0917 571.304 75.7865 -17.0818 346.826 -1079.2 PRESSAVG: 2807100 716.969 -16.9788 -3.0029 -16.9788 632.7 52.7055 0.678438 72.4328 -1298.22 GPRESSAVG: 2807100 719.014 0.242052 -1.92564 -25.6696 641.898 56.1083 -6.51762 62.2892 -1293.37 ENERGY: 2807100 6412.6255 12178.8489 5084.5890 244.9502 -113181.7677 1003.5261 3.5257 0.0000 35416.2268 -52837.4754 310.2950 -88253.7022 -52646.1184 310.2641 -12338.3166 -9.6619 454993.7022 17.1509 22.5156 SMD 2807200 -15.6673 -7.13434 -22.5504 0 0 -49.9013 PRESSURE: 2807200 -11035.9 -92.2485 -81.3602 -92.2485 -11773.1 148.43 -69.1682 161.398 -13236 GPRESSURE: 2807200 766.953 -119.971 28.515 -179.244 428.671 157.914 -71.0936 83.3746 -1201.09 PRESSAVG: 2807200 725.852 -94.0902 86.2863 -94.0902 517.776 58.9858 97.4442 80.3295 -1198.44 GPRESSAVG: 2807200 715.342 -103.776 82.4012 -82.4564 498.783 62.0205 94.1426 81.0253 -1191.73 ENERGY: 2807200 6403.2083 12186.3791 4970.6368 256.9336 -113337.0226 1232.5577 2.4207 0.0000 35330.6183 -52954.2681 309.5449 -88284.8864 -52770.2788 310.6236 -12015.0099 -1.8232 455241.3714 15.0610 7.4658 LDB: ============= START OF LOAD BALANCING ============== 35511.9 LDB: ============== END OF LOAD BALANCING =============== 35511.9 SMD 2807300 -16.2624 -6.93763 -22.6994 0 -0 1.54277 PRESSURE: 2807300 -11451.3 2.21904 3.38857 2.21904 -11666.9 -184.171 9.84032 -170.376 -12742.1 GPRESSURE: 2807300 575.815 66.5426 29.9802 78.4228 349.115 -182.399 -103.97 -82.521 -986.492 PRESSAVG: 2807300 715.729 -32.9009 58.8146 -32.9009 359.361 -65.1418 68.7 -53.2379 -1085.22 GPRESSAVG: 2807300 727.067 -23.0639 75.5972 -24.4582 370.419 -71.979 66.2094 -39.6999 -1094.44 ENERGY: 2807300 6469.9327 12248.9022 4967.4211 240.3604 -113367.2988 1151.4412 1.6465 0.0000 35331.1689 -52956.4259 309.5497 -88287.5948 -52762.7384 309.7854 -11953.4322 -20.5209 456533.3848 -3.3781 1.0146 LDB: ============= START OF LOAD BALANCING ============== 35514.3 LDB: TIME 35514.3 LOAD: AVG 1.5099 MAX 1.54576 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22905 LDB: TIME 35514.3 LOAD: AVG 1.5099 MAX 1.54576 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22905 LDB: ============== END OF LOAD BALANCING =============== 35514.3 SMD 2807400 -15.7206 -7.49011 -22.6113 0 0 -29.4349 PRESSURE: 2807400 -11342.1 -132.049 -40.8297 -132.049 -12225.5 -0.374309 -35.6984 14.3154 -13094.4 GPRESSURE: 2807400 596.511 -156.842 161.485 143.738 141.914 -57.3634 130.846 -14.3487 -1174.03 PRESSAVG: 2807400 767.416 -37.4457 -2.56372 -37.4457 438.553 -27.2742 3.76116 -14.2464 -1152.11 GPRESSAVG: 2807400 766.783 -44.3663 -8.87799 -42.8915 442.839 -26.8291 10.771 -24.5239 -1147.44 ENERGY: 2807400 6425.7591 12199.4315 5080.6333 268.6630 -113571.2984 1259.9423 2.6390 0.0000 35417.4159 -52916.8144 310.3054 -88334.2302 -52736.8822 309.9125 -12220.6943 -145.2032 455878.8040 17.9536 20.7290 SMD 2807500 -15.3674 -8.00174 -22.6273 0 0 -24.2283 PRESSURE: 2807500 -11858.1 -283.094 -208.904 -283.094 -12001.2 -205.978 -208.769 -201.678 -13519 GPRESSURE: 2807500 394.832 -282.392 -272.37 -57.12 154.888 -38.7877 -63.0093 -23.0706 -1369.36 PRESSAVG: 2807500 728.373 -84.0203 -53.1191 -84.0203 411.446 -93.3697 -51.3284 -81.938 -1113.25 GPRESSAVG: 2807500 736.304 -79.5468 -60.9601 -90.0847 399.245 -90.4386 -52.8991 -77.1155 -1107.75 ENERGY: 2807500 6437.8238 12124.1623 5037.2979 244.0702 -113351.4619 1083.9040 1.0249 0.0000 35517.5299 -52905.6489 311.1825 -88423.1788 -52723.5120 310.9004 -12459.4217 -273.2143 456379.4525 8.8554 9.2647 SMD 2807600 -15.3101 -8.26893 -22.8129 0 -0 39.9131 PRESSURE: 2807600 -11187 -381.291 -447.048 -381.291 -11983.4 48.4761 -448.181 55.5225 -13548.1 GPRESSURE: 2807600 970.947 -319.906 -309.719 -328.025 311.181 53.7079 -474.892 46.0533 -1413.65 PRESSAVG: 2807600 705.724 -105.641 -109.654 -105.641 454.381 43.4197 -109.597 50.9332 -1046.77 GPRESSAVG: 2807600 701.73 -110.4 -103.687 -100.384 449.23 31.6511 -118.051 51.2992 -1046.09 ENERGY: 2807600 6442.4503 12317.8580 5063.7770 248.2397 -113208.5338 1052.6189 2.2057 0.0000 35119.8783 -52961.5059 307.6985 -88081.3842 -52778.4785 309.9545 -12239.5076 -43.8396 456351.6660 37.7793 34.9554 SMD 2807700 -15.1951 -8.08637 -23.0274 0 -0 114.093 PRESSURE: 2807700 -11709.2 -122.611 229.185 -122.611 -11795.3 151.816 222.364 165.076 -13205.2 GPRESSURE: 2807700 616.117 67.0009 227.732 -236.644 645.13 63.7769 108.315 83.6031 -882.419 PRESSAVG: 2807700 675.688 59.2943 -21.5572 59.2943 447.062 -29.805 -25.4967 -20.4699 -1180.03 GPRESSAVG: 2807700 681.786 55.7049 -9.51817 57.4216 450.384 -27.6576 -23.2458 -15.4483 -1180.47 ENERGY: 2807700 6415.0930 12228.3245 5051.9212 252.1703 -113633.7926 1216.4434 1.7919 0.0000 35454.5905 -53013.4578 310.6311 -88468.0484 -52826.1384 309.7336 -12236.5843 126.2759 455835.4037 -19.0919 -16.1003 SMD 2807800 -15.1818 -7.49531 -22.8068 0 -0 37.0936 PRESSURE: 2807800 -11550.3 -317.917 -435.275 -317.917 -12151.3 -79.7665 -440.038 -74.8937 -13523.8 GPRESSURE: 2807800 712.627 -174.191 -303.804 -205.853 236.269 69.747 -315.758 -22.0664 -1201.79 PRESSAVG: 2807800 696.345 -14.5114 -78.3864 -14.5114 549.656 71.3637 -85.4709 81.1433 -1167.53 GPRESSAVG: 2807800 692.112 -20.31 -89.3868 -16.653 558.494 76.7515 -81.2882 75.6073 -1169.92 ENERGY: 2807800 6437.2732 12192.3415 4984.1847 250.7001 -113265.6468 1077.2362 1.1315 0.0000 35282.3164 -53040.4631 309.1217 -88322.7796 -52853.9660 309.5313 -12408.4545 -84.2987 455689.3386 26.1557 26.8947 SMD 2807900 -15.6305 -7.25284 -22.321 0 0 -132.008 PRESSURE: 2807900 -11513.5 -10.1053 -99.0419 -10.1053 -11817.8 -196.336 -90.3556 -192.26 -13581.4 GPRESSURE: 2807900 626.678 7.41483 -13.363 135.646 400.302 -47.2062 110.586 175.979 -1188.36 PRESSAVG: 2807900 730.069 90.5985 -88.9053 90.5985 504.295 2.42535 -86.5754 7.97158 -1278.34 GPRESSAVG: 2807900 718.726 97.5203 -94.3018 86.1233 506.237 1.29114 -79.4822 13.5892 -1275.17 ENERGY: 2807900 6403.5067 12253.4935 4993.7559 258.6884 -113374.0448 1159.2607 0.8355 0.0000 35223.5077 -53080.9964 308.6065 -88304.5041 -52894.1911 309.9417 -12304.2230 -53.7926 455512.6614 -14.6587 -16.7366 SMD 2808000 -16.1745 -7.00146 -21.8759 0 0 -286.972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2808000 -11883.5 56.9684 -387.234 56.9684 -12147.1 -384.399 -375.935 -374.213 -14174.7 GPRESSURE: 2808000 372.906 84.1421 -233.391 95.0556 50.1071 -177.207 -177.426 -59.4806 -1915.84 PRESSAVG: 2808000 777.901 144.412 -114.756 144.412 608.853 -4.04344 -105.039 1.85754 -1295.61 GPRESSAVG: 2808000 784.328 150.969 -109.135 155.613 600.037 3.08049 -109.386 -2.09596 -1298.58 TIMING: 2808000 CPU: 35522.8, 0.0230857/step Wall: 35522.8, 0.0230857/step, 28.5429 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2808000 6497.7286 12253.7444 5031.2797 250.7730 -113417.1424 1046.3399 0.8208 0.0000 35296.7514 -53039.7046 309.2482 -88336.4560 -52849.4721 310.2467 -12735.0643 -497.6095 456133.1103 30.3816 28.5939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2808000 WRITING COORDINATES TO DCD FILE AT STEP 2808000 WRITING COORDINATES TO RESTART FILE AT STEP 2808000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2808000 FINISHED WRITING RESTART VELOCITIES SMD 2808100 -16.1922 -6.74246 -22.2977 0 0 -140.806 PRESSURE: 2808100 -11043.5 193.697 -333.435 193.697 -11216.2 -330.841 -326.888 -327.222 -13461.3 GPRESSURE: 2808100 1144.2 -13.5186 -126.279 86.3949 835.243 -14.187 -119.332 -46.1497 -1280.84 PRESSAVG: 2808100 726.094 139.304 -168.219 139.304 560.693 103.779 -160.047 110.409 -1357.42 GPRESSAVG: 2808100 722.464 137.417 -174.821 129.531 558.631 90.4736 -156.678 107.992 -1357.69 ENERGY: 2808100 6412.0188 12198.3739 5061.9913 263.1459 -113258.5053 1222.8397 0.7131 0.0000 35095.8948 -53003.5279 307.4884 -88099.4227 -52814.5288 309.4204 -11907.0179 232.8681 455232.0195 -23.5457 -25.5331 SMD 2808200 -16.0512 -8.10459 -22.9935 0 -0 100.585 PRESSURE: 2808200 -11860.3 67.5145 25.3091 67.5145 -11728.4 228.7 23.9371 241.382 -13672.1 GPRESSURE: 2808200 645.615 -50.0357 140.233 -98.6418 490.429 105.25 -11.4306 199.578 -1661.57 PRESSAVG: 2808200 686.119 133.211 -175.21 133.211 632.518 -51.7652 -174.735 -47.2903 -1253.79 GPRESSAVG: 2808200 682.433 112.916 -178.028 140.713 644.207 -41.4283 -179.725 -42.4543 -1254.23 ENERGY: 2808200 6412.6895 12361.6447 5011.5270 245.0166 -113659.3712 1362.2935 0.5251 0.0000 35250.5024 -53015.1724 308.8430 -88265.6748 -52825.9157 309.8602 -12420.2885 -175.1739 454899.3283 21.6148 24.1367 SMD 2808300 -16.086 -8.29144 -22.9168 0 -0 73.5838 PRESSURE: 2808300 -11317.4 358.534 289.84 358.534 -11158.2 750.753 290.428 767.71 -13071.1 GPRESSURE: 2808300 578.364 454.391 11.9239 128.988 707.42 419.726 90.9511 458.071 -1102.15 PRESSAVG: 2808300 564.22 44.5138 -3.51943 44.5138 704.513 52.9523 -2.96146 70.0502 -1273.25 GPRESSAVG: 2808300 569.648 58.8378 -4.26029 42.8383 704.294 46.9185 2.06867 54.0685 -1276.33 ENERGY: 2808300 6402.2863 12158.2782 5016.8718 238.9163 -113596.5960 1254.1494 1.3561 0.0000 35602.3352 -52922.4027 311.9255 -88524.7379 -52731.9677 309.7550 -11848.9379 61.2118 454932.0665 -1.5062 -0.7974 SMD 2808400 -15.7306 -7.31505 -22.8182 0 -0 38.9684 PRESSURE: 2808400 -11407.9 392.178 172.489 392.178 -11362.4 -83.9441 171.188 -70.0943 -13398.2 GPRESSURE: 2808400 708.63 294.69 -41.9564 259.45 952.652 -156.181 40.6541 -123.487 -1190.89 PRESSAVG: 2808400 630.038 57.5237 -130.575 57.5237 636.525 -56.23 -130.336 -42.0778 -1318.49 GPRESSAVG: 2808400 635.392 61.6235 -124.963 56.5715 638.453 -47.85 -135.486 -37.2223 -1311.68 ENERGY: 2808400 6555.4297 12142.1640 5008.3035 248.2593 -113802.2051 1441.5468 1.4256 0.0000 35489.9354 -52915.1409 310.9407 -88405.0764 -52728.8900 311.1853 -12056.1758 156.7959 453835.8887 -17.3103 -12.6103 SMD 2808500 -15.79 -6.71077 -23.1352 0 -0 148.765 PRESSURE: 2808500 -11496.4 -5.07011 -56.08 -5.07011 -11575.5 20.9334 -64.9735 25.0768 -14126.9 GPRESSURE: 2808500 435.4 59.1177 -53.2368 -59.1766 544.841 -165.052 38.7529 -110.103 -1646.1 PRESSAVG: 2808500 706.516 15.5262 70.3972 15.5262 650.515 -79.102 66.8852 -71.6701 -1309.73 GPRESSAVG: 2808500 703.488 13.4932 60.3479 15.4383 649.959 -84.8486 79.2308 -63.4747 -1306.89 ENERGY: 2808500 6560.9212 12298.6581 5030.3839 233.6867 -113142.0442 960.6777 1.0531 0.0000 35160.5811 -52896.0825 308.0551 -88056.6637 -52716.1072 310.0097 -12399.5978 -221.9533 454937.1633 15.7663 15.5176 SMD 2808600 -15.6636 -6.95671 -22.9237 0 -0 74.9439 PRESSURE: 2808600 -11571.1 -302.433 617.015 -302.433 -11720.1 -161.24 610.413 -153.394 -13512.4 GPRESSURE: 2808600 645.036 -383.685 264.178 -172.019 381.315 52.1503 77.9482 -339.655 -1284.53 PRESSAVG: 2808600 679.757 -51.9881 37.3872 -51.9881 555.77 -40.5839 31.0063 -35.4971 -1288.22 GPRESSAVG: 2808600 683.271 -56.6931 45.3788 -44.2718 555.668 -40.5496 20.0175 -44.2588 -1293.07 ENERGY: 2808600 6461.8914 12384.4009 5015.9288 227.2688 -113402.8015 1167.9330 1.6506 0.0000 35284.1392 -52859.5888 309.1377 -88143.7280 -52675.6865 309.8579 -12267.8667 -86.0587 453863.0947 -17.5642 -18.0425 SMD 2808700 -15.7039 -7.1406 -22.885 0 -0 61.1351 PRESSURE: 2808700 -11670.5 99.2935 244.912 99.2935 -11963.1 -93.2888 248.429 -85.9463 -13677.5 GPRESSURE: 2808700 710.715 78.5957 133.47 -36.0211 413.425 -108.726 135.491 36.8653 -1253.95 PRESSAVG: 2808700 765.834 24.0259 118.688 24.0259 666.748 -40.1275 118.61 -33.3009 -1364.2 GPRESSAVG: 2808700 774.626 26.2916 126.168 11.2239 666.118 -38.6188 113.597 -21.4266 -1365.23 ENERGY: 2808700 6381.0538 12260.0095 5019.3668 254.7259 -113222.6979 1093.5819 1.5089 0.0000 35356.4225 -52856.0286 309.7710 -88212.4511 -52671.9282 310.1623 -12437.0466 -43.2706 454233.8082 22.7950 25.1727 SMD 2808800 -15.7965 -7.59397 -22.9019 0 -0 66.6651 PRESSURE: 2808800 -11520.2 141.65 213.127 141.65 -12091.9 -261.688 219.407 -246.693 -13961.5 GPRESSURE: 2808800 807.145 82.1249 32.7059 -4.00854 375.527 -98.8872 -43.597 -307.509 -1747.73 PRESSAVG: 2808800 857.841 -34.7943 1.26959 -34.7943 552.503 -168.55 7.69945 -155.202 -1333.41 GPRESSAVG: 2808800 854.072 -26.7068 1.61332 -26.6228 548.817 -165.416 9.23866 -160.202 -1331.74 ENERGY: 2808800 6432.7507 12198.0019 5034.1300 258.4113 -113261.9490 1087.5784 1.4447 0.0000 35390.1315 -52859.5005 310.0663 -88249.6320 -52666.8534 309.5809 -12524.5271 -188.3540 454825.8673 25.6459 23.7170 SMD 2808900 -16.031 -7.85379 -23.0818 0 -0 128.827 PRESSURE: 2808900 -11331.5 341.821 387.394 341.821 -11891 -580.156 385.334 -569.765 -13388.8 GPRESSURE: 2808900 981.84 83.8522 122.544 223.243 807.504 -344.942 276.401 -438.252 -1113.56 PRESSAVG: 2808900 748.031 136.706 17.2517 136.706 543.561 -104.879 21.18 -92.689 -1283.98 GPRESSAVG: 2808900 738.816 130.665 6.32657 134.595 548.456 -98.6663 29.5486 -88.054 -1286.44 ENERGY: 2808900 6408.9164 12225.3337 5061.7981 240.7933 -113438.5549 1391.6651 0.5894 0.0000 35295.7817 -52813.6771 309.2397 -88109.4589 -52630.9985 310.5929 -12203.7634 225.2600 455612.4348 2.5366 0.2764 SMD 2809000 -16.307 -8.02696 -23.1742 0 -0 160.573 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2809000 -11286 -139.804 55.697 -139.804 -12202.2 -13.1988 49.2941 -7.19465 -13255.9 GPRESSURE: 2809000 1006.51 25.6159 -83.8169 -222.792 535.918 253.104 -80.4542 28.3018 -870.111 PRESSAVG: 2809000 707.227 92.1281 -40.9054 92.1281 463.548 12.5206 -43.2674 19.8057 -1236.84 GPRESSAVG: 2809000 705.711 92.3091 -35.4191 92.1006 463.024 -0.740201 -49.0151 22.4391 -1235.12 TIMING: 2809000 CPU: 35545.7, 0.0229315/step Wall: 35545.7, 0.0229315/step, 28.3459 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2809000 6379.3415 12180.4471 5004.8596 243.8042 -113834.8403 1561.0557 1.1203 0.0000 35629.0209 -52835.1910 312.1593 -88464.2119 -52644.7198 310.1323 -12248.0278 224.1066 454811.4948 -22.0212 -22.1278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2809000 WRITING COORDINATES TO DCD FILE AT STEP 2809000 WRITING COORDINATES TO RESTART FILE AT STEP 2809000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2809000 FINISHED WRITING RESTART VELOCITIES SMD 2809100 -16.3023 -7.93167 -22.5289 0 0 -63.9585 PRESSURE: 2809100 -11252 65.5784 25.4944 65.5784 -11820.8 -249.68 24.3072 -237.79 -13733.7 GPRESSURE: 2809100 622.643 314.419 6.59743 209.208 476.128 52.168 60.6849 -153.12 -1512.73 PRESSAVG: 2809100 844.51 222.554 60.1556 222.554 432.24 -28.1905 56.1799 -18.8003 -1259.9 GPRESSAVG: 2809100 839.306 225.072 60.7007 218.987 429.348 -8.96464 55.1549 -23.2303 -1261.76 ENERGY: 2809100 6466.2465 12221.9282 5068.2259 231.5522 -113482.4192 1264.6317 1.8494 0.0000 35350.9835 -52877.0017 309.7233 -88227.9852 -52692.1084 310.7480 -12268.8360 -137.9861 456597.0411 5.6181 2.2986 SMD 2809200 -16.4349 -7.67165 -22.7295 0 -0 5.36873 PRESSURE: 2809200 -11523.6 188.606 -59.7883 188.606 -12014 -142.604 -61.9113 -117.401 -12890.8 GPRESSURE: 2809200 397.357 352.016 -37.6077 80.854 298.605 -132.744 -147.483 -23.7753 -875.679 PRESSAVG: 2809200 615.381 159.711 18.4371 159.711 544.446 35.5663 18.5787 55.4326 -1219.39 GPRESSAVG: 2809200 623.904 162.782 22.4077 168.767 542.868 17.0516 25.6024 44.1494 -1218.35 ENERGY: 2809200 6428.5671 12285.1481 5004.1228 249.4913 -113232.8705 1311.7905 2.3223 0.0000 34997.3810 -52954.0475 306.6253 -87951.4284 -52771.3365 308.5518 -12142.7598 -59.9055 456727.0992 -19.8533 -17.1917 SMD 2809300 -16.2115 -7.7693 -22.8553 0 -0 48.7376 PRESSURE: 2809300 -10793.5 98.7572 269.979 98.7572 -11606.4 -453.472 268.299 -430.987 -13476.4 GPRESSURE: 2809300 1161.43 158.461 393.296 106.892 859.333 -129.726 199.751 -246.969 -1234.39 PRESSAVG: 2809300 658.045 126.991 58.2829 126.991 544.981 -42.9691 56.243 -17.9986 -1216.05 GPRESSAVG: 2809300 668.887 118.241 58.7029 120.236 542.088 -37.1337 49.8781 -7.58487 -1213.62 ENERGY: 2809300 6351.7206 12269.2540 5008.0369 249.9617 -113232.0879 1238.1987 1.8372 0.0000 35185.0649 -52928.0139 308.2697 -88113.0789 -52741.8848 308.3348 -11958.7483 262.1259 455604.4978 -4.3404 -0.8829 SMD 2809400 -15.9461 -7.77236 -22.6019 0 0 -39.6271 PRESSURE: 2809400 -11841.1 -274.168 -69.9688 -274.168 -11662.3 -98.7181 -76.0172 -87.9145 -13611.3 GPRESSURE: 2809400 239.095 -24.5539 -20.6645 -59.336 350.217 -15.9481 34.1377 109.936 -1297.32 PRESSAVG: 2809400 689.769 4.98772 74.6376 4.98772 588.913 -111.156 71.6838 -94.7268 -1249.86 GPRESSAVG: 2809400 683.069 5.56261 75.1967 5.20818 587.996 -114.683 72.6345 -102.117 -1249.03 ENERGY: 2809400 6434.1450 12283.3574 5042.4383 247.8426 -113172.3750 1201.2560 1.1451 0.0000 35021.1847 -52941.0058 306.8338 -87962.1905 -52757.2139 308.2823 -12371.5655 -236.0039 455392.9618 9.6076 7.3436 SMD 2809500 -15.9739 -7.45647 -22.7427 0 -0 8.93179 PRESSURE: 2809500 -11883.9 -250.775 -184.352 -250.775 -12078.3 -6.06755 -195.679 0.8745 -13452.8 GPRESSURE: 2809500 354.37 -127.214 -262.276 -246.767 243.308 -185.258 -48.1924 -187.001 -1475.54 PRESSAVG: 2809500 718.597 39.7962 -5.47822 39.7962 565.844 -98.1986 -15.484 -91.8312 -1209.79 GPRESSAVG: 2809500 717.055 41.7564 -8.57082 41.5277 570.972 -103.226 -17.4254 -91.8725 -1212.44 ENERGY: 2809500 6377.0957 12190.6070 4999.9955 250.7890 -113103.5267 1038.6297 0.8729 0.0000 35186.4889 -53059.0479 308.2821 -88245.5368 -52876.2115 308.0571 -12471.6690 -292.6201 455595.4418 24.8846 25.1972 SMD 2809600 -15.837 -7.50562 -22.9371 0 -0 76.1185 PRESSURE: 2809600 -11439.1 -171.972 -281.563 -171.972 -11467.4 -207.16 -290.872 -200.309 -13023 GPRESSURE: 2809600 1102.18 -172.646 -227.452 -97.2776 885.657 -249.326 32.6514 -125.199 -592.115 PRESSAVG: 2809600 686.513 74.9001 41.482 74.9001 493.409 -63.1456 30.5085 -53.3788 -1174.22 GPRESSAVG: 2809600 690.635 67.5615 37.3434 82.3772 498.486 -56.4075 37.5769 -48.4925 -1182.84 ENERGY: 2809600 6387.9726 12232.3512 5010.6021 242.6129 -113538.3550 1323.9432 1.1484 0.0000 35207.8669 -53131.8577 308.4694 -88339.7246 -52953.7272 308.1730 -11976.4802 465.2410 454948.9423 1.8995 2.0952 SMD 2809700 -16.2 -7.53849 -22.807 0 -0 30.5585 PRESSURE: 2809700 -11459.7 -315.915 27.6778 -315.915 -11982.4 -113.838 16.4386 -107.657 -13339 GPRESSURE: 2809700 818.65 -44.8325 48.1401 -86.1126 192.405 -128.719 -28.5661 -278.187 -1287.24 PRESSAVG: 2809700 720.586 -20.1259 22.2525 -20.1259 429.777 -73.3814 11.5687 -68.5002 -1175.9 GPRESSAVG: 2809700 712.693 -4.95395 28.2868 -21.6932 419.554 -77.3225 1.02297 -67.9579 -1170.72 ENERGY: 2809700 6526.5309 12199.1082 4932.7961 250.5952 -113386.7294 1162.6262 1.6524 0.0000 35236.7338 -53076.6866 308.7223 -88313.4204 -52891.9329 308.3106 -12260.3820 -92.0616 455607.7617 -8.5120 -12.8253 SMD 2809800 -16.4102 -7.59563 -22.8878 0 -0 58.2981 PRESSURE: 2809800 -10968.8 -161.046 -127.165 -161.046 -12310.2 57.2131 -134.57 68.8236 -13646.1 GPRESSURE: 2809800 856.489 165.669 -190.567 61.0826 -231.966 33.4641 -164.49 -162.172 -1579.19 PRESSAVG: 2809800 757.045 25.5202 25.8678 25.5202 451.28 -40.8698 18.3028 -30.2227 -1177.98 GPRESSAVG: 2809800 759.875 25.8284 13.9115 16.2135 448.134 -34.7351 32.9776 -37.817 -1177 ENERGY: 2809800 6506.7546 12259.9971 4982.9719 260.2948 -113472.2202 1253.1537 2.8618 0.0000 35008.1654 -53198.0209 306.7198 -88206.1863 -53010.7837 308.7586 -12308.3508 -318.2212 456195.6171 10.1161 10.3367 SMD 2809900 -15.7362 -7.52719 -22.8722 0 -0 52.5258 PRESSURE: 2809900 -10631 -249.488 -173.849 -249.488 -11517.7 75.7821 -184.619 90.6517 -12398.5 GPRESSURE: 2809900 1584.51 7.82542 -164.406 -28.7208 941.122 16.9355 -92.2303 14.7 -349.751 PRESSAVG: 2809900 785.747 -4.33729 40.767 -4.33729 406.805 -55.4388 32.7319 -40.5682 -1226.74 GPRESSAVG: 2809900 788.214 -7.75246 52.7087 3.19773 416.745 -67.165 40.8497 -38.8808 -1226.75 ENERGY: 2809900 6273.7397 12270.7559 4999.2398 268.5929 -113609.6663 1392.6023 2.1236 0.0000 35287.1111 -53115.5011 309.1637 -88402.6122 -52920.5119 308.4613 -11515.6963 725.2953 455763.2341 -11.3963 -7.2629 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2810000 -15.0511 -7.63689 -22.7533 0 -0 10.8848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2810000 -11362 363.259 256.026 363.259 -10966.8 -276.578 244.224 -255.444 -13544.9 GPRESSURE: 2810000 834.771 273.641 10.2375 149.396 952.077 -249.748 101.533 -182.271 -1449.99 PRESSAVG: 2810000 748.891 59.7688 81.9217 59.7688 461.976 -110.462 72.2204 -96.024 -1224.27 GPRESSAVG: 2810000 752.904 59.3326 70.6821 53.8193 450.551 -100.571 65.1397 -81.9723 -1223.31 TIMING: 2810000 CPU: 35568.7, 0.022952/step Wall: 35568.7, 0.022952/step, 28.3649 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810000 6367.7076 12279.9872 4968.9697 225.4709 -113609.0956 1508.3541 2.2480 0.0000 35160.1710 -53096.1871 308.0516 -88256.3581 -52919.7416 309.0894 -11957.8816 112.2847 455989.0888 -4.4667 -6.6166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2810000 WRITING COORDINATES TO DCD FILE AT STEP 2810000 WRITING COORDINATES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART VELOCITIES SMD 2810100 -14.8508 -7.88091 -22.3431 0 0 -131.988 PRESSURE: 2810100 -11604.8 -94.5389 -215.66 -94.5389 -11421.6 376.155 -220.328 399.633 -13903.1 GPRESSURE: 2810100 796.995 -16.3976 -174.23 -269.137 609.694 163.185 -199.687 407.727 -1604.39 PRESSAVG: 2810100 684.921 -40.6618 -24.3143 -40.6618 619.937 2.81683 -35.3995 26.6006 -1324.87 GPRESSAVG: 2810100 684.624 -51.2481 -16.395 -36.7282 625.015 7.66102 -38.4641 23.9735 -1323.45 ENERGY: 2810100 6403.8899 12157.7522 5029.4956 250.3971 -113345.4181 1222.5944 2.2023 0.0000 35168.4031 -53110.6836 308.1237 -88279.0867 -52924.9254 309.0482 -12309.8140 -65.8997 456263.7184 -6.6722 -4.6038 SMD 2810200 -14.9874 -7.88125 -22.9247 0 -0 69.7261 PRESSURE: 2810200 -11120 208.184 -125.109 208.184 -11202.1 298.007 -141.957 316.108 -13376.4 GPRESSURE: 2810200 881.864 18.1593 -92.2868 26.3196 771.43 160.672 -168.188 298.126 -1020.48 PRESSAVG: 2810200 766.228 7.99792 -61.0588 7.99792 636.88 76.3565 -70.8793 96.9777 -1377.69 GPRESSAVG: 2810200 768.379 13.4932 -63.0095 2.45063 644.556 64.5604 -78.1581 89.3663 -1377.37 ENERGY: 2810200 6319.8861 12244.7689 5067.3404 238.7591 -113373.2176 1413.0282 3.2801 0.0000 35105.1273 -52981.0274 307.5693 -88086.1548 -52796.9114 308.6209 -11899.4705 210.9369 456692.4958 8.4710 11.8550 SMD 2810300 -15.5086 -8.32913 -23.1902 0 -0 161.601 PRESSURE: 2810300 -12437.9 504.204 184.6 504.204 -12063 482.791 169.477 506.36 -14104.6 GPRESSURE: 2810300 -139.446 298.34 175.077 410.693 -13.344 395.509 55.0121 433.495 -1965.64 PRESSAVG: 2810300 717.123 33.8003 -82.5504 33.8003 581.213 120.542 -98.3071 141.97 -1333.56 GPRESSAVG: 2810300 713.578 21.3776 -77.1354 30.4293 580.077 126.073 -90.7975 151.957 -1332.38 ENERGY: 2810300 6404.9757 12187.6089 5075.3209 252.3250 -113329.7838 1002.5981 4.1299 0.0000 35330.4105 -53072.4148 309.5431 -88402.8253 -52882.0588 308.4636 -12868.5071 -706.1432 457604.7072 -11.7402 -12.9077 SMD 2810400 -15.6968 -8.23093 -23.3836 0 -0 228.446 PRESSURE: 2810400 -11448.4 244.074 -186.927 244.074 -11906.4 310.63 -194.968 324.605 -14225.9 GPRESSURE: 2810400 908.11 138.637 -68.865 180.15 139.756 82.1502 -163.704 408.784 -1600.72 PRESSAVG: 2810400 660.798 -19.6048 -22.5347 -19.6048 567.737 167.25 -33.7533 187.717 -1201.46 GPRESSAVG: 2810400 658.52 -8.55725 -29.6005 -7.52148 560.639 162.25 -31.2823 178.21 -1203.25 ENERGY: 2810400 6440.6426 12278.2958 5007.9629 263.5545 -113422.5145 1050.3518 4.5887 0.0000 35324.7253 -53052.3931 309.4933 -88377.1183 -52871.9349 309.0133 -12526.9069 -184.2847 457155.6349 9.0253 5.3045 SMD 2810500 -15.7326 -8.37799 -23.4265 0 -0 242.989 PRESSURE: 2810500 -11870 194.964 -20.6225 194.964 -11782.9 167.744 -32.1354 178.456 -13898 GPRESSURE: 2810500 436.156 27.3051 98.7205 94.0158 263.4 186.731 -72.0812 46.5068 -1569.78 PRESSAVG: 2810500 744.812 39.6175 3.9309 39.6175 580.125 104.389 -7.71661 113.268 -1317.35 GPRESSAVG: 2810500 744.133 46.1397 14.8786 34.8244 585.889 101.644 -25.46 115.561 -1321.75 ENERGY: 2810500 6366.0175 12334.8523 5035.4782 242.3848 -113488.2655 1075.3860 4.0059 0.0000 35326.9108 -53103.2301 309.5124 -88430.1409 -52910.8184 308.4996 -12516.9492 -290.0733 457084.1010 2.5281 2.7576 SMD 2810600 -15.463 -8.29899 -23.0041 0 -0 95.9012 PRESSURE: 2810600 -10969.8 68.7114 369.577 68.7114 -11666.5 77.7665 361.844 78.8595 -12878.9 GPRESSURE: 2810600 1192.76 -58.6698 314.851 31.3186 472.12 -58.8886 294.85 -153.121 -980.852 PRESSAVG: 2810600 639.684 -27.1041 -23.4191 -27.1041 640.967 -10.6904 -32.2436 -5.25636 -1237.38 GPRESSAVG: 2810600 648.029 -25.9445 -23.7558 -27.72 638.978 7.57594 -23.6257 -1.53848 -1240.1 ENERGY: 2810600 6397.4244 12209.7529 5020.2872 260.2160 -113620.6617 1204.1420 2.0942 0.0000 35359.7753 -53166.9697 309.8004 -88526.7451 -52981.4771 308.9268 -11838.4050 228.0100 456434.0749 14.4251 15.6349 SMD 2810700 -14.8325 -8.18184 -22.8202 0 -0 31.6972 PRESSURE: 2810700 -11378.9 91.0038 -34.1586 91.0038 -11673.5 253.43 -42.4628 267.635 -13420 GPRESSURE: 2810700 1038.46 -13.7831 92.8892 188.476 875.835 -0.310091 -99.7862 113.055 -1454.34 PRESSAVG: 2810700 715.029 -19.7312 56.3462 -19.7312 685.057 -67.6046 50.1132 -59.0737 -1353.17 GPRESSAVG: 2810700 712.891 -25.8972 52.8822 -18.2389 690.264 -76.1037 52.1968 -57.7167 -1354.74 ENERGY: 2810700 6515.9865 12185.4077 5012.1383 231.2241 -113658.5190 1229.6852 3.0000 0.0000 35317.2882 -53163.7890 309.4281 -88481.0772 -52972.7688 309.8049 -12157.4438 153.3194 455526.5208 15.6371 16.1389 SMD 2810800 -15.1107 -8.04367 -22.2553 0 0 -164.916 PRESSURE: 2810800 -10947.3 89.8948 -105.064 89.8948 -11815.4 6.48398 -106.813 37.3485 -13159.4 GPRESSURE: 2810800 1308.68 6.29122 117.448 71.6324 867.621 55.4119 -84.0834 84.0617 -880.08 PRESSAVG: 2810800 776.643 16.6819 -115.886 16.6819 583.152 -5.9113 -119.028 15.4752 -1398.09 GPRESSAVG: 2810800 773.328 25.6653 -120.13 12.1641 583.675 -7.24908 -132.875 17.4955 -1390.81 ENERGY: 2810800 6423.7276 12189.9448 4987.0038 252.6806 -114038.5793 1645.1879 6.2077 0.0000 35357.8496 -53175.9773 309.7835 -88533.8269 -52983.1741 309.9516 -11974.0292 432.0723 455601.4046 -12.7660 -11.2675 SMD 2810900 -14.786 -8.10238 -22.4515 0 0 -97.1022 PRESSURE: 2810900 -11696.7 -222.024 -92.7989 -222.024 -11818.9 54.4242 -90.7967 91.7543 -13191 GPRESSURE: 2810900 309.28 -19.9145 47.5021 -134.441 184.722 26.6718 -11.8049 -51.1248 -1154.22 PRESSAVG: 2810900 769.502 11.8314 -69.5514 11.8314 429.309 29.1216 -68.7696 64.5257 -1198.76 GPRESSAVG: 2810900 757.721 0.166495 -70.9368 9.19479 422.685 24.7859 -52.2391 56.45 -1201.34 ENERGY: 2810900 6410.7642 12218.6033 5011.5117 278.3427 -113312.4342 1072.8841 6.4213 0.0000 35161.6362 -53152.2706 308.0644 -88313.9069 -52966.5545 308.6953 -12235.5006 -220.0711 457102.7796 0.0166 -6.9788 SMD 2811000 -14.6358 -8.50411 -22.6196 0 0 -39.0578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2811000 -11279.1 284.686 141.231 284.686 -12125.4 332.257 138.925 359.091 -13512.1 GPRESSURE: 2811000 942.198 221.901 179.415 118.687 347.104 235.814 238.39 288.364 -1249.68 PRESSAVG: 2811000 626.954 86.3309 -8.19089 86.3309 511.106 41.3769 -8.25179 74.5852 -1184.62 GPRESSAVG: 2811000 643.417 79.6683 -8.35539 97.6673 507.601 48.1018 -5.46133 77.1609 -1185.25 TIMING: 2811000 CPU: 35591.7, 0.0230534/step Wall: 35591.7, 0.0230534/step, 28.4838 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2811000 6406.8704 12302.2304 5008.4945 265.9202 -113667.2878 1338.7879 3.1151 0.0000 35303.9836 -53037.8856 309.3115 -88341.8692 -52845.3965 308.9256 -12305.5334 13.2075 456460.3119 -15.5208 -11.4111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2811000 WRITING COORDINATES TO DCD FILE AT STEP 2811000 WRITING COORDINATES TO RESTART FILE AT STEP 2811000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2811000 FINISHED WRITING RESTART VELOCITIES SMD 2811100 -14.3978 -8.21971 -22.4641 0 0 -93.4209 PRESSURE: 2811100 -11437.9 65.7283 43.1623 65.7283 -11981.4 -158.404 42.1913 -143.28 -13518.2 GPRESSURE: 2811100 872.675 21.6785 71.2169 189.514 618.821 -143.926 175.916 -108.7 -1385.14 PRESSAVG: 2811100 746.374 153.071 -10.5012 153.071 497.35 -80.8009 -12.6287 -56.4724 -1239.99 GPRESSAVG: 2811100 743.941 162.408 -2.65408 133.142 498.156 -78.481 -25.6345 -50.9626 -1235.52 ENERGY: 2811100 6482.5465 12290.0755 5013.5031 240.6171 -113338.5645 1181.3702 1.2389 0.0000 35179.5684 -52949.6447 308.2215 -88129.2131 -52767.0471 310.0639 -12312.4710 35.4520 455768.7852 1.2457 2.1914 SMD 2811200 -14.1735 -7.95849 -22.5638 0 0 -59.1111 PRESSURE: 2811200 -11862.4 -610.048 -15.4491 -610.048 -12369.6 212.18 -9.338 230.723 -13151.6 GPRESSURE: 2811200 435.8 -192.828 -86.2308 -8.71436 71.5914 249.85 -55.2963 107.59 -1228.52 PRESSAVG: 2811200 750.134 76.2254 -0.478303 76.2254 467.903 -14.7423 3.05472 2.70526 -1188.37 GPRESSAVG: 2811200 737.845 82.1904 -3.38837 93.0527 471.827 -23.5437 10.8316 -4.59374 -1193.82 ENERGY: 2811200 6415.4139 12204.5825 5014.8219 232.6190 -113649.3255 1422.9061 1.6890 0.0000 35321.2715 -53036.0217 309.4630 -88357.2931 -52841.0942 309.9774 -12461.2119 -240.3746 455953.6099 9.8888 5.2842 LDB: ============= START OF LOAD BALANCING ============== 35603.9 LDB: ============== END OF LOAD BALANCING =============== 35603.9 SMD 2811300 -13.8353 -8.14406 -22.4323 0 0 -105.146 PRESSURE: 2811300 -11604.4 -245.815 -1.12226 -245.815 -12231.3 26.3345 8.52256 52.1094 -13195.4 GPRESSURE: 2811300 419.461 -101.828 100.719 65.1533 -69.7302 65.8657 104.853 -60.2765 -1384.85 PRESSAVG: 2811300 822.395 45.6764 -28.7804 45.6764 512.468 91.3418 -19.3061 113.75 -1317.44 GPRESSAVG: 2811300 834.171 40.4137 -23.9962 44.5101 508.415 95.6291 -19.9838 116.768 -1312 ENERGY: 2811300 6423.6728 12225.7978 5042.9393 247.6384 -113076.3249 986.3083 2.8359 0.0000 35185.4372 -52961.6951 308.2729 -88147.1323 -52769.4264 309.7419 -12343.6974 -345.0404 456469.3872 5.8064 10.1961 LDB: ============= START OF LOAD BALANCING ============== 35606.2 LDB: TIME 35606.2 LOAD: AVG 1.51596 MAX 1.54757 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23259 LDB: TIME 35606.2 LOAD: AVG 1.51596 MAX 1.54757 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23259 LDB: ============== END OF LOAD BALANCING =============== 35606.2 SMD 2811400 -13.909 -8.17968 -22.1434 0 0 -205.856 PRESSURE: 2811400 -11649.8 -347.551 -53.4241 -347.551 -11985.6 -63.818 -40.0907 -41.0848 -13865.8 GPRESSURE: 2811400 300.472 -157.737 -54.0435 -85.8035 26.4681 46.5015 41.7814 -98.3427 -1836.08 PRESSAVG: 2811400 828.643 66.8718 50.3759 66.8718 491.488 53.151 62.872 77.4219 -1325.66 GPRESSAVG: 2811400 826.371 58.8179 46.1383 68.961 489.566 55.1715 62.1168 85.0499 -1322.52 ENERGY: 2811400 6581.0706 12243.3071 5021.4587 236.5362 -113473.0828 1227.7934 2.6547 0.0000 35244.3114 -52915.9509 308.7887 -88160.2622 -52729.7845 310.6200 -12500.3904 -503.0468 455675.6399 -1.8428 -2.1952 SMD 2811500 -13.903 -8.57138 -22.7611 0 -0 8.36234 PRESSURE: 2811500 -11571 84.8827 -1.70703 84.8827 -11871.7 144.083 3.09007 174.453 -13410.9 GPRESSURE: 2811500 765.905 34.5217 -148.854 141.504 548.75 48.165 69.5754 157.398 -1080.78 PRESSAVG: 2811500 804.164 79.059 -57.6869 79.059 412.096 68.2818 -47.6385 93.5979 -1243.03 GPRESSAVG: 2811500 803.931 85.3381 -62.3597 71.9246 418.934 67.6316 -36.0969 87.7384 -1242.42 ENERGY: 2811500 6386.0342 12324.7990 5031.1068 266.9990 -113402.1860 1099.8011 2.8046 0.0000 35433.1245 -52857.5168 310.4430 -88290.6413 -52667.2379 310.3575 -12284.5207 77.9570 455721.2519 -8.9237 -6.5166 SMD 2811600 -13.8335 -8.83585 -22.2924 0 0 -154.789 PRESSURE: 2811600 -11627 254.974 -113.471 254.974 -11718 102.547 -105.96 130.267 -13471.3 GPRESSURE: 2811600 610.809 129.126 141.806 98.8961 321.103 303.997 64.2835 397.208 -1299.35 PRESSAVG: 2811600 685.387 -24.0056 -87.4031 -24.0056 499.655 94.3716 -80.5251 122.581 -1091.77 GPRESSAVG: 2811600 684.974 -21.0493 -81.9402 -26.0796 501.951 97.6769 -94.1479 110.724 -1098.25 ENERGY: 2811600 6513.9839 12131.0256 5099.6703 250.1547 -113356.5036 1197.4287 2.8602 0.0000 35377.8682 -52783.5121 309.9589 -88161.3803 -52596.8677 310.2037 -12272.0955 -122.4806 455564.4257 31.0919 29.5584 SMD 2811700 -13.966 -8.89541 -22.6704 0 0 -23.8149 PRESSURE: 2811700 -11972.8 276.143 -192.82 276.143 -11629 62.0186 -181.306 85.493 -14318.5 GPRESSURE: 2811700 296.14 122.159 -9.28684 64.7538 390.941 76.0427 -33.6887 244.057 -2040.8 PRESSAVG: 2811700 650.833 95.0343 -9.12756 95.0343 572.422 -63.0348 0.407129 -39.7388 -1248.72 GPRESSAVG: 2811700 655.541 91.4471 -15.1851 94.055 561.032 -78.597 6.69787 -27.0565 -1247.71 ENERGY: 2811700 6445.1770 12419.6490 5015.8769 238.9104 -113184.5690 1129.8538 3.0500 0.0000 35114.1843 -52817.8675 307.6486 -87932.0518 -52637.6271 309.8164 -12640.0623 -451.2399 456253.6019 -8.4901 -10.3777 SMD 2811800 -13.9748 -8.95317 -22.5596 0 0 -62.6765 PRESSURE: 2811800 -10780.1 378.595 62.8011 378.595 -11018.1 224.115 76.1744 247.901 -13138 GPRESSURE: 2811800 1195.96 361.283 -88.4018 520.523 1133.69 148.99 -28.2587 100.207 -908.329 PRESSAVG: 2811800 697.462 19.8726 -58.2505 19.8726 580.025 57.2212 -46.6391 82.7978 -1164.24 GPRESSAVG: 2811800 693.57 11.3615 -55.6647 21.4492 592.037 64.5791 -53.6299 70.8171 -1166.36 ENERGY: 2811800 6357.1751 12244.4848 4993.1891 239.8270 -113723.1031 1595.1710 2.8103 0.0000 35688.8366 -52601.6092 312.6834 -88290.4458 -52406.1638 310.7381 -11645.3699 473.7717 455372.8446 37.7474 39.7498 SMD 2811900 -14.0488 -9.07701 -22.646 0 0 -33.0046 PRESSURE: 2811900 -11011.6 492.673 -80.536 492.673 -11483.8 492.818 -65.2313 509.22 -13100.1 GPRESSURE: 2811900 1033.57 216.443 -51.7331 96.4719 836.381 283.932 -42.0081 226.575 -970.811 PRESSAVG: 2811900 758.207 94.8776 -63.0462 94.8776 621.33 56.1437 -47.1812 76.9277 -1410.94 GPRESSAVG: 2811900 761.909 97.2816 -76.1703 100.132 619.431 62.7675 -40.1456 84.5046 -1408.14 ENERGY: 2811900 6532.5264 12292.8275 4957.4601 242.3775 -113594.2648 1491.3531 3.3126 0.0000 35456.7814 -52617.6261 310.6503 -88074.4076 -52429.1758 310.9621 -11865.1495 299.7145 454089.4429 -10.4671 -8.9350 SMD 2812000 -14.3118 -9.07978 -23.1916 0 -0 156.203 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2812000 -11614.7 357.526 -382.812 357.526 -11575.9 231.772 -372.546 243.462 -13075.9 GPRESSURE: 2812000 603.126 -25.1147 -322.201 92.0705 753.754 -49.0989 -167.371 209.919 -1081.3 PRESSAVG: 2812000 754.513 118.274 -173.21 118.274 513.338 5.41549 -159.932 19.4603 -1310.98 GPRESSAVG: 2812000 750.437 112.358 -168.259 118.204 513.208 6.09221 -160.836 20.5248 -1315.84 TIMING: 2812000 CPU: 35614.7, 0.022944/step Wall: 35614.7, 0.022944/step, 28.3423 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2812000 6485.5082 12270.3558 5032.0211 234.5468 -113127.7656 1043.9329 3.2446 0.0000 35482.9128 -52575.2434 310.8792 -88058.1562 -52386.6640 311.7540 -12088.8487 91.8594 455707.7225 -14.3766 -17.3998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2812000 WRITING COORDINATES TO DCD FILE AT STEP 2812000 WRITING COORDINATES TO RESTART FILE AT STEP 2812000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2812000 FINISHED WRITING RESTART VELOCITIES SMD 2812100 -14.3653 -8.59661 -23.06 0 -0 110.135 PRESSURE: 2812100 -11246.3 400.806 -230.882 400.806 -11365.7 223.271 -218.587 239.035 -13354.8 GPRESSURE: 2812100 1098.11 71.3066 -90.3352 189.333 1093.57 201.584 -115.881 338.323 -1208.58 PRESSAVG: 2812100 708.804 62.3111 -132.679 62.3111 619.49 99.2141 -122.059 114.016 -1199.64 GPRESSAVG: 2812100 716.607 67.2413 -140.727 66.3546 618.861 102.53 -118.033 123.863 -1195.79 ENERGY: 2812100 6680.5737 12196.2872 4979.6603 237.5409 -113750.1885 1529.6497 3.3953 0.0000 35524.1250 -52598.9565 311.2403 -88123.0814 -52413.6960 311.0873 -11988.9490 327.7009 454647.0128 42.8855 46.5604 SMD 2812200 -14.2797 -8.61422 -22.8963 0 -0 52.904 PRESSURE: 2812200 -12442 -182.526 379.951 -182.526 -12184.7 -103.647 396.147 -88.5763 -13714.1 GPRESSURE: 2812200 31.8267 -94.9154 179.112 91.8355 214.857 2.50142 250.901 84.9567 -1476.82 PRESSAVG: 2812200 644.472 -36.9214 36.9847 -36.9214 446.386 -31.2279 50.4345 -13.8019 -1262.22 GPRESSAVG: 2812200 639.456 -26.9378 45.807 -38.2731 447.933 -32.8702 47.2406 -28.8738 -1270.86 ENERGY: 2812200 6507.9195 12315.8866 4961.5555 255.3432 -113097.9476 998.2465 2.3587 0.0000 35516.6236 -52540.0140 311.1746 -88056.6376 -52346.7059 311.4248 -12780.2779 -410.0438 456251.5862 -57.1198 -61.1585 SMD 2812300 -14.3132 -8.73669 -22.9007 0 -0 54.0887 PRESSURE: 2812300 -11228.4 120.637 512.716 120.637 -11556 -350.241 526.538 -338.916 -13665.3 GPRESSURE: 2812300 1034.69 25.4219 196.609 203.197 826.594 -60.0235 324.037 96.0356 -1180.47 PRESSAVG: 2812300 728.469 -19.643 141.057 -19.643 648.738 -31.6532 153.856 -15.6638 -1325.36 GPRESSAVG: 2812300 725.419 -14.3282 141.239 -32.2812 645.978 -37.534 146.178 -5.54198 -1316.69 ENERGY: 2812300 6550.1675 12183.4384 4956.4485 234.2181 -113248.0147 1276.9709 2.0465 0.0000 35483.6030 -52561.1219 310.8853 -88044.7248 -52371.5860 311.1084 -12149.8732 226.9393 456723.6418 17.2836 18.2349 SMD 2812400 -14.274 -8.76301 -22.7236 0 0 -7.77893 PRESSURE: 2812400 -11220.2 -585.484 22.516 -585.484 -11593.4 -332.725 34.1696 -316.545 -13335 GPRESSURE: 2812400 542.793 -259.681 -187.426 -215.906 225.755 -251.978 70.7145 75.3436 -1422.3 PRESSAVG: 2812400 762.353 -30.7327 72.3089 -30.7327 645.895 -115.484 85.6233 -99.8537 -1402.74 GPRESSAVG: 2812400 757.52 -30.9388 74.9793 -12.4492 636.662 -112.205 81.6614 -91.8458 -1399.53 ENERGY: 2812400 6575.2177 12385.9054 4997.9462 241.1109 -113192.2844 1127.6160 2.0895 0.0000 35304.2814 -52558.1172 309.3142 -87862.3985 -52369.7596 310.7423 -12049.5702 -217.9190 456906.3596 1.8375 -1.7827 SMD 2812500 -14.5562 -9.14005 -22.9872 0 -0 83.4493 PRESSURE: 2812500 -11150.2 -143.586 135.137 -143.586 -11192 -210.313 143.255 -202.672 -13174.1 GPRESSURE: 2812500 775.804 -27.2707 71.7141 50.0436 601.546 -51.1187 119.402 22.628 -1312.9 PRESSAVG: 2812500 795.851 -59.6976 -29.8326 -59.6976 552.284 -60.1203 -17.6166 -49.4467 -1379.03 GPRESSAVG: 2812500 807.332 -57.4568 -26.695 -70.1429 563.371 -60.0587 -17.5554 -62.2986 -1381.9 ENERGY: 2812500 6530.2533 12289.1181 5008.2226 258.3463 -113150.8940 960.5565 2.3185 0.0000 35498.4754 -52603.6033 311.0156 -88102.0787 -52413.0053 311.3564 -11838.7713 21.4819 456493.1740 -10.2981 -3.7323 SMD 2812600 -14.8949 -9.07235 -22.8798 0 -0 45.7818 PRESSURE: 2812600 -11336 55.6988 469.432 55.6988 -11048 -175.236 481.976 -169.365 -13071.1 GPRESSURE: 2812600 950.621 314.383 157.207 304.11 965.91 85.651 378.575 -129.857 -1079.59 PRESSAVG: 2812600 675.385 -63.9599 113.473 -63.9599 656.169 -69.5189 122.153 -62.938 -1324.09 GPRESSAVG: 2812600 665.35 -64.1221 111.068 -72.8906 657.346 -76.6639 130.426 -58.7151 -1317.85 ENERGY: 2812600 6501.6703 12190.4675 5018.6026 239.8577 -113259.5887 1289.4414 3.5761 0.0000 35470.5167 -52545.4565 310.7706 -88015.9731 -52360.0964 311.1920 -11818.3512 278.9808 456293.1060 2.4877 1.6139 SMD 2812700 -14.4915 -8.78535 -23.0145 0 -0 92.2385 PRESSURE: 2812700 -11539.8 -127.767 221.578 -127.767 -11407.2 -107.219 231.717 -97.0662 -13970.2 GPRESSURE: 2812700 604.533 -281.121 39.9748 66.0414 626.676 -119.771 89.8267 -120.389 -1274.6 PRESSAVG: 2812700 796.985 25.7052 4.25864 25.7052 597.012 -92.7514 14.2674 -84.6622 -1394.61 GPRESSAVG: 2812700 806.177 13.2465 -1.45347 38.1651 595.707 -82.4267 13.0214 -84.2854 -1394.1 ENERGY: 2812700 6506.7701 12444.7485 5071.6583 243.1916 -113690.4131 1247.3136 1.6853 0.0000 35667.8035 -52507.2422 312.4991 -88175.0456 -52316.2651 312.2001 -12305.7348 -14.4626 455278.4398 -0.2054 2.5949 SMD 2812800 -14.3945 -8.40529 -22.8147 0 -0 22.4831 PRESSURE: 2812800 -11441.1 -273.903 288.676 -273.903 -11786.6 -131.96 299.783 -122.887 -13935.8 GPRESSURE: 2812800 1023.07 -257.87 212.199 -90.6242 441.08 -7.28353 273.937 -242.056 -1197.23 PRESSAVG: 2812800 751.984 -12.0498 131.58 -12.0498 612.972 -47.3178 143.222 -37.0406 -1343.27 GPRESSAVG: 2812800 754.913 -9.00844 135.081 -17.8121 609.242 -55.7899 144.626 -40.5514 -1344.74 ENERGY: 2812800 6514.5039 12166.0339 5006.3618 240.2151 -113324.3088 1298.2857 1.3475 0.0000 35581.5657 -52515.9951 311.7435 -88097.5608 -52327.8864 312.1576 -12387.8384 88.9759 455676.3678 7.2299 6.4733 SMD 2812900 -14.7037 -8.87586 -22.9353 0 -0 64.0241 PRESSURE: 2812900 -11421 -226.266 52.1763 -226.266 -11238.4 80.2898 59.7538 92.4016 -13880.7 GPRESSURE: 2812900 721.181 -15.5589 83.0868 -170.724 911.09 268.641 158.458 152.021 -1147.74 PRESSAVG: 2812900 607.317 -54.2285 66.888 -54.2285 623.703 86.8578 77.4824 93.1166 -1232.41 GPRESSAVG: 2812900 595.507 -59.8908 64.0237 -55.1728 621.124 90.1237 76.616 87.8628 -1232.27 ENERGY: 2812900 6542.5631 12165.3827 5065.2760 259.1164 -113338.1034 1461.7278 1.3533 0.0000 35236.6188 -52606.0652 308.7213 -87842.6840 -52421.8937 310.5271 -12180.0288 161.5117 456554.3414 -0.4635 -5.2142 SMD 2813000 -14.3585 -8.91519 -22.9137 0 -0 56.1878 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2813000 -11236.3 -63.1928 376.773 -63.1928 -11136.1 -8.85444 391.655 11.5894 -13613.7 GPRESSURE: 2813000 871.789 60.453 28.5428 19.9034 616.253 12.4175 283.348 55.1481 -1317.41 PRESSAVG: 2813000 765.392 -77.3347 102.343 -77.3347 590.375 5.82823 113.604 21.2399 -1366.06 GPRESSAVG: 2813000 770.648 -69.9188 105.529 -71.8803 584.962 10.2885 111.109 16.498 -1370.66 TIMING: 2813000 CPU: 35637.6, 0.0229624/step Wall: 35637.6, 0.0229624/step, 28.3585 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2813000 6469.5035 12229.8859 5049.2186 262.7578 -113256.7456 1212.5165 2.6989 0.0000 35475.4733 -52554.6910 310.8140 -88030.1643 -52369.1668 310.9092 -11995.3460 56.8777 456746.2840 -3.4300 -5.0164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2813000 WRITING COORDINATES TO DCD FILE AT STEP 2813000 WRITING COORDINATES TO RESTART FILE AT STEP 2813000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2813000 FINISHED WRITING RESTART VELOCITIES SMD 2813100 -13.672 -8.67132 -22.6021 0 0 -52.4151 PRESSURE: 2813100 -11193.8 112.531 322.781 112.531 -11094.8 198.507 332.01 221.132 -14115.3 GPRESSURE: 2813100 745.522 15.6101 43.9182 -13.834 692.586 -157.579 -15.9906 -185.688 -1616.28 PRESSAVG: 2813100 772.996 52.9439 73.4304 52.9439 561.561 217.697 87.5206 239.607 -1222.62 GPRESSAVG: 2813100 776.685 50.6891 64.0955 51.7774 564.15 214.463 84.0584 237.737 -1224.03 ENERGY: 2813100 6460.1113 12218.4427 5052.2956 252.2788 -113418.6624 1276.9252 1.9900 0.0000 35536.5643 -52620.0544 311.3493 -88156.6187 -52432.6789 311.0613 -12134.6394 -59.3893 455082.6542 37.3136 38.9339 SMD 2813200 -14.0729 -8.32706 -22.5266 0 0 -78.9854 PRESSURE: 2813200 -10725.4 7.55354 237.839 7.55354 -11606.1 324.849 246.301 334.25 -13504 GPRESSURE: 2813200 1251.91 4.19332 192.452 -27.1317 379.26 233.066 50.0426 204.052 -1322.18 PRESSAVG: 2813200 921.126 -24.7764 115.533 -24.7764 499.904 142.004 123.4 159.404 -1455.24 GPRESSAVG: 2813200 912.164 -15.3055 122.352 -31.7871 506.017 141.918 130.609 155.606 -1459.72 ENERGY: 2813200 6414.9848 12194.6028 4983.0007 247.1274 -113284.3848 1173.1487 1.0746 0.0000 35570.4520 -52699.9938 311.6462 -88270.4458 -52517.7896 311.8841 -11945.1805 102.9959 455724.7258 -11.4033 -13.8478 SMD 2813300 -14.9211 -8.29992 -22.7025 0 0 -18.2319 PRESSURE: 2813300 -11269.9 -168.788 457.776 -168.788 -11473.1 162.739 464.623 177.626 -13837.8 GPRESSURE: 2813300 859.49 -20.344 225.046 -6.76023 707.569 119.162 191.061 5.76339 -1604.55 PRESSAVG: 2813300 880.553 -0.748798 11.7443 -0.748798 510.611 -41.4817 21.8071 -30.0661 -1378.32 GPRESSAVG: 2813300 886.146 0.0907525 11.6909 7.269 512.811 -47.81 29.2597 -13.527 -1375.32 ENERGY: 2813300 6541.9987 12235.4618 5037.6792 266.4102 -113506.2876 1374.8160 1.4021 0.0000 35263.8848 -52784.6350 308.9602 -88048.5197 -52605.0989 311.4877 -12193.5705 -12.4966 455455.2269 4.2812 7.8777 SMD 2813400 -15.2291 -7.98685 -22.9534 0 -0 68.5809 PRESSURE: 2813400 -12020.8 83.9269 432.213 83.9269 -11731.5 -33.9185 436.849 -19.9075 -13199.9 GPRESSURE: 2813400 538.546 133.743 141.479 -10.0401 624.771 -81.6326 117.562 52.2647 -1059.83 PRESSAVG: 2813400 706.968 -45.4187 89.3065 -45.4187 585.809 97.8068 94.0362 111.222 -1295.65 GPRESSAVG: 2813400 707.639 -57.064 82.9248 -43.5217 590.239 109.408 86.0041 105.581 -1292.82 ENERGY: 2813400 6387.6249 12199.2575 4992.5359 258.4554 -113531.9273 1203.9761 1.3448 0.0000 35593.5150 -52895.2176 311.8482 -88488.7326 -52696.3483 310.8300 -12317.4175 34.4974 455777.2754 -0.9569 1.6877 SMD 2813500 -15.3044 -7.97538 -23.0474 0 -0 100.899 PRESSURE: 2813500 -11796.1 94.9408 77.8003 94.9408 -11802.9 -77.2937 78.7515 -51.1156 -13611.8 GPRESSURE: 2813500 816.847 -57.5027 -32.7529 -7.14993 584.383 47.6074 -37.7936 -61.2242 -1246.92 PRESSAVG: 2813500 708.544 47.4756 1.51661 47.4756 529.959 65.4857 3.8797 88.1648 -1177.46 GPRESSAVG: 2813500 706.034 44.3751 12.1738 49.2686 529.098 55.5819 0.729336 90.9328 -1183 ENERGY: 2813500 6526.6048 12272.4255 5043.5183 251.5382 -113512.1309 1240.4157 1.5866 0.0000 35297.4458 -52878.5960 309.2543 -88176.0418 -52688.3255 310.0212 -12403.6071 51.4362 456089.6661 20.3474 17.3757 SMD 2813600 -15.5445 -8.0341 -22.8317 0 -0 25.5866 PRESSURE: 2813600 -11601.9 -36.384 199.575 -36.384 -11493.6 154.543 203.079 175.959 -12916.2 GPRESSURE: 2813600 846.828 67.1947 171.542 23.3642 884.026 154.709 13.1526 55.1776 -896.541 PRESSAVG: 2813600 645.574 81.7996 110.555 81.7996 603.082 100.487 111.408 125.093 -1134.7 GPRESSAVG: 2813600 637.384 91.4827 105.643 74.3462 594.122 100.974 116.908 123.617 -1124.42 ENERGY: 2813600 6412.5819 12138.6926 5080.1449 259.4055 -113067.6029 1161.5867 1.1188 0.0000 35247.5718 -52766.5008 308.8173 -88014.0725 -52579.5979 309.7172 -12003.9105 278.1040 456154.7076 37.9839 35.6960 SMD 2813700 -15.7563 -7.70356 -22.7987 0 -0 13.8039 PRESSURE: 2813700 -12040.5 -35.377 149.676 -35.377 -11903.9 139.847 150.976 150.784 -13406.6 GPRESSURE: 2813700 399.013 28.8092 72.4685 47.6228 310.192 222.7 6.91897 91.4901 -1347.15 PRESSAVG: 2813700 567.066 29.498 96.7928 29.498 529.344 73.8871 100.587 89.3119 -1132.92 GPRESSAVG: 2813700 567.942 12.521 103.364 38.6861 523.997 75.5771 86.6654 84.2478 -1140.44 ENERGY: 2813700 6394.6716 12279.6016 4975.5593 238.4739 -113177.3771 1103.1926 1.2052 0.0000 35379.2770 -52805.3960 309.9712 -88184.6730 -52613.5652 310.0032 -12450.3432 -212.6495 456610.9380 -12.1697 -16.1681 SMD 2813800 -15.8043 -8.02256 -22.726 0 0 -11.8128 PRESSURE: 2813800 -11392.8 391.564 -436.075 391.564 -11569.3 -116.685 -434.476 -107.705 -13219.6 GPRESSURE: 2813800 882.034 261.346 -329.546 -4.15281 578.47 -28.498 -349.893 -83.1042 -1159.52 PRESSAVG: 2813800 611.038 -10.796 -32.5312 -10.796 489.251 83.0715 -32.3744 93.9032 -1172.72 GPRESSAVG: 2813800 612.183 0.435628 -41.1602 -26.5781 495.14 82.7349 -18.1495 101.246 -1177.19 ENERGY: 2813800 6498.3841 12397.0777 5011.4208 258.9159 -113331.4209 1170.6100 1.1651 0.0000 35291.8740 -52701.9733 309.2055 -87993.8473 -52521.8752 310.2224 -12060.5520 100.3297 455767.2798 -24.1437 -23.2904 SMD 2813900 -16.1567 -8.12684 -23.0694 0 -0 107.122 PRESSURE: 2813900 -11197.5 5.42796 -27.616 5.42796 -11432.9 -137.953 -22.5654 -129.107 -13233 GPRESSURE: 2813900 557.099 -46.6953 -57.1391 -40.116 517.205 -57.0522 262.855 -6.3131 -1288.8 PRESSAVG: 2813900 665.272 87.1613 184.754 87.1613 503.098 34.5814 188.338 44.2598 -1157.22 GPRESSAVG: 2813900 661.711 86.7543 189.739 96.3495 505.668 38.1732 191.005 42.7355 -1148.19 ENERGY: 2813900 6474.3360 12254.3847 5035.8091 235.8463 -113185.8330 1103.2521 1.5882 0.0000 35350.1189 -52730.4978 309.7158 -88080.6166 -52551.5050 310.2153 -11954.4743 -71.4999 456508.1242 3.7180 6.3966 SMD 2814000 -16.2178 -8.13496 -23.45 0 -0 239.004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2814000 -11600.3 -92.343 483.766 -92.343 -11228.7 -152.606 488.543 -148.606 -13429.4 GPRESSURE: 2814000 455.827 -181.643 316.001 -155.034 1002.91 -77.1011 310.788 -119.045 -1194.52 PRESSAVG: 2814000 757.691 29.3076 99.8621 29.3076 431.653 57.6489 103.622 62.2915 -1164.07 GPRESSAVG: 2814000 755.663 26.0533 84.664 27.5146 438.413 55.026 106.194 64.0994 -1169.91 TIMING: 2814000 CPU: 35660.6, 0.0229234/step Wall: 35660.6, 0.0229234/step, 28.304 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2814000 6447.3236 12156.0263 5057.7869 248.1058 -113326.2437 1359.1346 2.6215 0.0000 35427.4397 -52627.8053 310.3932 -88055.2450 -52438.0810 310.4167 -12086.1081 88.0710 456252.4753 8.4232 8.0561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2814000 WRITING COORDINATES TO DCD FILE AT STEP 2814000 WRITING COORDINATES TO RESTART FILE AT STEP 2814000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2814000 FINISHED WRITING RESTART VELOCITIES SMD 2814100 -15.8223 -8.18632 -23.2163 0 -0 157.459 PRESSURE: 2814100 -12164 464.641 254.857 464.641 -12068.5 92.2955 262.059 96.3872 -13268.2 GPRESSURE: 2814100 252.621 326.849 253.711 226.861 198.702 271.539 152.726 253.457 -1487.86 PRESSAVG: 2814100 699.017 41.5095 98.5476 41.5095 474.212 58.1545 105.358 61.8008 -1141.64 GPRESSAVG: 2814100 707.538 40.9043 120.315 42.8914 466.835 57.6032 88.5721 56.1882 -1141.21 ENERGY: 2814100 6451.6189 12265.6906 5028.2555 263.5640 -112707.1580 842.2803 2.6331 0.0000 35178.8882 -52674.2273 308.2155 -87853.1155 -52486.2770 310.2680 -12500.2481 -345.5117 457387.0964 10.5283 11.0536 SMD 2814200 -15.7261 -8.41742 -23.2458 0 -0 167.38 PRESSURE: 2814200 -11576.4 476.364 133.161 476.364 -11759.3 39.5824 139.084 31.0283 -13431.1 GPRESSURE: 2814200 321.419 293.783 84.3083 291.303 680.826 -74.454 81.744 42.7651 -1049.81 PRESSAVG: 2814200 674.596 56.1371 13.1219 56.1371 389.272 58.474 20.4928 57.6149 -1178.7 GPRESSAVG: 2814200 673.935 58.8746 0.651504 58.1187 391.568 48.323 25.1838 62.1713 -1172.52 ENERGY: 2814200 6495.1079 12168.2283 5027.0206 255.4772 -113333.7588 1295.4439 2.9129 0.0000 35364.3196 -52725.2484 309.8402 -88089.5679 -52535.8124 309.3405 -12255.5983 -15.8542 456928.9305 -38.2767 -35.6733 SMD 2814300 -15.6444 -8.53452 -23.3393 0 -0 199.522 PRESSURE: 2814300 -11314.9 89.5273 -8.7044 89.5273 -11594.6 17.6987 -3.90451 3.83133 -12980.6 GPRESSURE: 2814300 901.004 -132.671 -71.2318 103.6 911.545 -26.5458 71.4139 89.3334 -687.058 PRESSAVG: 2814300 629.939 103.769 86.7175 103.769 510.977 -8.67612 90.6288 -19.5574 -1117.33 GPRESSAVG: 2814300 630.915 114.292 89.4579 104.198 508.702 1.64302 92.5112 -22.9605 -1116.08 ENERGY: 2814300 6500.8764 12159.9903 5046.8960 237.1017 -113046.3170 1164.7214 2.8246 0.0000 35246.3062 -52687.6004 308.8062 -87933.9065 -52507.1067 309.2696 -11963.3793 375.1636 456740.7232 7.8616 7.8456 SMD 2814400 -15.5903 -8.32178 -23.1528 0 -0 134.384 PRESSURE: 2814400 -11739.2 -64.9573 269.896 -64.9573 -12446.8 416.042 277.006 403.482 -12963.8 GPRESSURE: 2814400 580.574 -106.823 0.649651 -51.9417 77.2826 -90.7923 14.4835 -76.3283 -717.368 PRESSAVG: 2814400 564.189 91.1962 97.4101 91.1962 400.933 -20.9491 103.872 -34.3237 -1031.33 GPRESSAVG: 2814400 560.904 92.4708 87.9333 79.91 398.184 -21.5442 112.222 -35.3992 -1033.87 ENERGY: 2814400 6498.7045 12186.6690 5031.5344 231.7183 -113076.0373 1156.8634 1.9536 0.0000 35288.1924 -52680.4016 309.1732 -87968.5941 -52493.6874 309.4305 -12383.2293 -19.8372 456232.1257 -22.0688 -24.9268 SMD 2814500 -15.676 -8.0926 -22.7006 0 0 -23.0784 PRESSURE: 2814500 -11543.9 167.621 -23.3265 167.621 -11622 158.834 -9.71091 157.738 -12964.1 GPRESSURE: 2814500 888.714 397.856 -127.054 249.679 522.829 206.989 -175.887 124.138 -918.568 PRESSAVG: 2814500 671.84 49.3306 58.967 49.3306 386.905 9.09784 65.8598 0.488608 -942.024 GPRESSAVG: 2814500 675.65 50.0754 69.8747 55.9334 378.292 20.5671 59.8451 9.21853 -947.717 ENERGY: 2814500 6507.4446 12109.6937 5006.7409 270.5574 -113208.8963 1300.3990 2.7424 0.0000 35197.8021 -52813.5162 308.3813 -88011.3183 -52629.8621 309.9747 -12043.3284 164.3250 456608.9361 38.9070 35.4083 SMD 2814600 -15.6381 -8.16864 -22.8532 0 -0 29.5892 PRESSURE: 2814600 -11004.5 18.1267 217.694 18.1267 -11686.7 88.3166 231.001 82.8511 -13184.6 GPRESSURE: 2814600 722.809 121.03 140.959 109.189 262.379 -24.5422 137.533 -57.374 -1272.89 PRESSAVG: 2814600 730.477 72.7193 144.368 72.7193 458.489 -30.8196 158.389 -33.8406 -1190.97 GPRESSAVG: 2814600 727.522 65.5885 138.65 76.8465 465.206 -38.1115 166.12 -36.0674 -1197.03 ENERGY: 2814600 6451.2450 12135.9280 4981.2112 249.3766 -112933.6223 1106.1481 4.6209 0.0000 35194.0193 -52811.0732 308.3481 -88005.0925 -52617.3326 309.2297 -11958.6357 -95.8994 458158.0783 -0.6681 -1.4333 SMD 2814700 -15.9795 -8.03364 -23.2627 0 -0 171.509 PRESSURE: 2814700 -11614.4 317.611 208.08 317.611 -11512.6 -178.472 223.169 -186.479 -13522.2 GPRESSURE: 2814700 368.701 217.615 11.0051 175.972 330.613 -65.3768 225.796 -261.463 -1684.58 PRESSAVG: 2814700 741.19 23.057 217.55 23.057 516.892 41.7575 234.209 38.1198 -1261.79 GPRESSAVG: 2814700 740.097 21.8396 220.933 20.684 525.528 31.8999 227.325 42.5306 -1254.87 ENERGY: 2814700 6498.6738 12136.6947 5010.5667 240.3028 -113050.2982 1091.3422 5.4044 0.0000 35306.9931 -52760.3204 309.3379 -88067.3135 -52577.1133 309.8861 -12216.3803 -328.4210 457533.8095 -1.2368 3.5859 SMD 2814800 -15.8595 -7.90063 -23.3334 0 -0 195.719 PRESSURE: 2814800 -11347.1 35.1637 32.2166 35.1637 -11477.6 68.3058 46.9927 58.6449 -13740.6 GPRESSURE: 2814800 817.767 -81.2675 -51.5159 68.7142 542.912 119.372 -74.9956 8.54507 -1670.22 PRESSAVG: 2814800 639.22 -9.41239 140.349 -9.41239 541.787 22.0977 155.252 13.7372 -1192.05 GPRESSAVG: 2814800 645.7 -2.66922 141.404 -18.0295 544.619 31.1498 143.941 5.84261 -1190.22 ENERGY: 2814800 6451.3710 12263.9874 5013.4022 260.1949 -113354.6819 1231.6286 3.9526 0.0000 35355.7032 -52774.4419 309.7647 -88130.1451 -52581.7549 309.7783 -12188.4494 -103.1809 456704.6938 -3.6813 0.0322 SMD 2814900 -16.0709 -8.16609 -23.3384 0 -0 197.119 PRESSURE: 2814900 -11765.6 -19.4181 166.516 -19.4181 -11532.4 -355.934 176.027 -363.684 -13600.2 GPRESSURE: 2814900 594.906 -148.945 180.206 -64.0655 375.173 -429.685 32.1837 -171.819 -1116.56 PRESSAVG: 2814900 584.516 -29.1656 89.6582 -29.1656 604.536 4.28416 98.5654 -3.73813 -1226.4 GPRESSAVG: 2814900 584.998 -23.0215 88.6019 -22.8171 598.988 6.444 112.101 -4.6237 -1228.81 ENERGY: 2814900 6467.9286 12167.9305 5057.5518 256.2314 -113207.0067 1309.9780 2.4210 0.0000 35220.3961 -52724.5693 308.5792 -87944.9654 -52539.0031 309.9284 -12299.3620 -48.8265 456066.8766 -12.4495 -14.9414 SMD 2815000 -15.8718 -8.21871 -23.1874 0 -0 144.295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2815000 -11638.3 -17.2801 607.232 -17.2801 -11295.3 -51.4134 616.351 -58.4001 -13610.6 GPRESSURE: 2815000 739.869 -112.536 414.606 -2.33206 843.096 -211.392 326.682 -44.1607 -1230.04 PRESSAVG: 2815000 566.882 42.6815 81.0896 42.6815 570.394 -33.9265 92.1135 -43.7308 -1218.22 GPRESSAVG: 2815000 569.137 35.3618 81.4994 41.9422 574.034 -37.3838 89.2561 -43.3925 -1217.3 TIMING: 2815000 CPU: 35683.5, 0.0229028/step Wall: 35683.5, 0.0229028/step, 28.2723 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2815000 6444.4905 12110.6401 4966.0766 239.8755 -113521.0181 1489.8495 2.9275 0.0000 35498.8243 -52768.3340 311.0186 -88267.1584 -52579.6891 309.7390 -12181.3963 117.6427 455912.1402 -26.9809 -24.7091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2815000 WRITING COORDINATES TO DCD FILE AT STEP 2815000 WRITING COORDINATES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART VELOCITIES SMD 2815100 -15.2594 -8.13599 -22.9398 0 -0 57.9457 PRESSURE: 2815100 -11609.6 48.0387 336.43 48.0387 -11460.1 1.76116 347.994 -9.19619 -13622.6 GPRESSURE: 2815100 620.814 7.30943 127.563 65.6371 640.7 -7.1392 279.766 -1.50868 -1456.94 PRESSAVG: 2815100 539.664 29.5373 134.266 29.5373 691.448 9.68243 145.264 1.13604 -1211.82 GPRESSAVG: 2815100 538.531 35.7089 134.811 44.6107 686.944 5.69059 147.908 -5.74294 -1211.35 ENERGY: 2815100 6433.8275 12172.7262 4969.0775 254.5867 -113071.9227 1253.0269 2.5390 0.0000 35153.5838 -52832.5551 307.9938 -87986.1389 -52641.4013 309.8922 -12230.7370 -65.1410 457982.5287 6.4300 4.7089 SMD 2815200 -15.3353 -8.2375 -22.8174 0 -0 15.0741 PRESSURE: 2815200 -12035.1 143.177 57.9082 143.177 -11470.6 -36.839 59.9206 -21.9155 -13835.1 GPRESSURE: 2815200 485.417 67.9864 -23.5581 -77.995 634.806 2.57961 135.483 33.1689 -1553.05 PRESSAVG: 2815200 695.101 71.9107 160.836 71.9107 624.512 1.87753 165.716 3.10798 -1291.09 GPRESSAVG: 2815200 688.482 66.2941 153.138 64.273 631.405 16.646 164.526 16.6418 -1294.08 ENERGY: 2815200 6422.2057 12146.6483 5011.4516 262.4471 -113312.8759 1482.5627 2.0706 0.0000 35196.4349 -52789.0550 308.3693 -87985.4899 -52599.9023 309.3956 -12446.9087 -144.2758 457194.6692 9.5084 8.6033 LDB: ============= START OF LOAD BALANCING ============== 35695.6 LDB: ============== END OF LOAD BALANCING =============== 35695.6 SMD 2815300 -15.5287 -8.24227 -23.3497 0 -0 199.658 PRESSURE: 2815300 -11070.9 524.546 72.494 524.546 -11020.8 -156.48 73.4603 -139.781 -13550.8 GPRESSURE: 2815300 947.914 296.982 -30.0013 277.707 760.917 -183.631 234.861 -68.6844 -1448.38 PRESSAVG: 2815300 485.672 92.8044 73.0313 92.8044 651.528 -156.804 73.096 -140.666 -1150.15 GPRESSAVG: 2815300 484.958 94.9489 76.1698 96.2792 641.357 -170.185 70.8241 -136.646 -1152.79 ENERGY: 2815300 6360.2782 12170.6302 5001.5763 240.2712 -113207.1072 1243.1609 2.3766 0.0000 35383.7260 -52805.0879 310.0102 -88188.8138 -52616.5962 310.1455 -11880.7963 86.8162 457418.6505 -4.3179 -8.8252 LDB: ============= START OF LOAD BALANCING ============== 35697.9 LDB: TIME 35697.9 LOAD: AVG 1.50521 MAX 1.56578 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22433 LDB: TIME 35697.9 LOAD: AVG 1.50521 MAX 1.56578 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22433 LDB: ============== END OF LOAD BALANCING =============== 35697.9 SMD 2815400 -15.5119 -8.17968 -23.1629 0 -0 134.395 PRESSURE: 2815400 -11054.3 112.177 171.649 112.177 -10836.2 195.058 175.189 205.603 -12645.1 GPRESSURE: 2815400 970.634 137.148 -116.505 150.228 1130.35 8.59086 224.73 224.309 -754.233 PRESSAVG: 2815400 533.472 25.144 71.2891 25.144 618.014 99.8134 76.3026 112.377 -1251.7 GPRESSAVG: 2815400 536.549 22.3935 68.1268 20.8711 617.003 101.532 78.7168 100.711 -1245.2 ENERGY: 2815400 6361.3340 12275.5045 5016.4786 241.0161 -113359.0868 1415.2500 2.5291 0.0000 35256.5600 -52790.4144 308.8961 -88046.9745 -52604.3362 309.8705 -11511.8672 448.9160 455881.5707 -33.4043 -30.5491 SMD 2815500 -15.2799 -7.8458 -22.7913 0 -0 4.96025 PRESSURE: 2815500 -11676.5 -237.958 39.275 -237.958 -11537.8 271.731 40.5516 278.674 -13710.2 GPRESSURE: 2815500 443.578 121.611 -4.70264 -51.8069 610.829 255.819 5.8314 358.651 -1499.33 PRESSAVG: 2815500 630.902 73.8686 47.1501 73.8686 563.839 6.38714 49.9363 13.3482 -1175.29 GPRESSAVG: 2815500 630.683 77.0402 53.2385 67.3089 579.68 4.84611 51.4945 19.1134 -1182.46 ENERGY: 2815500 6398.3356 12194.6933 5070.5576 238.5922 -113204.4980 1237.6448 3.0219 0.0000 35223.0287 -52838.6238 308.6023 -88061.6525 -52650.0253 310.0404 -12308.1620 -148.3070 456355.1407 6.4830 9.2994 SMD 2815600 -14.9536 -7.97528 -22.6223 0 0 -54.1023 PRESSURE: 2815600 -11799.8 276.112 237.66 276.112 -12043.4 -238.375 240.108 -234.215 -13637.6 GPRESSURE: 2815600 569.872 280.133 -32.886 430.599 271.527 -13.2259 46.7414 22.0483 -1356.9 PRESSAVG: 2815600 681.583 64.8023 76.5776 64.8023 576.664 -18.0641 78.5618 -13.2702 -1237.7 GPRESSAVG: 2815600 680.581 64.9058 75.6128 60.538 572.63 -17.0454 69.9675 -12.0752 -1235.09 ENERGY: 2815600 6497.6315 12264.3770 5022.4704 251.4082 -113276.5970 1228.8369 2.3244 0.0000 35224.0079 -52785.5406 308.6109 -88009.5485 -52595.4113 309.6867 -12493.6018 -171.8336 456615.2720 6.8480 6.0409 SMD 2815700 -15.21 -8.09819 -22.693 0 0 -29.8822 PRESSURE: 2815700 -11459.4 215.692 -69.1244 215.692 -11764.7 -27.897 -68.3914 -26.9032 -12901.7 GPRESSURE: 2815700 776.831 140.995 19.8696 219.946 472.668 116.815 -23.0179 1.53617 -730.262 PRESSAVG: 2815700 702.344 110.114 -0.296171 110.114 523.022 -81.417 1.02257 -77.9892 -1284.44 GPRESSAVG: 2815700 699.171 104.474 4.74037 118.677 512.524 -81.1373 -2.63531 -88.3629 -1273.53 ENERGY: 2815700 6430.9748 12325.1357 5047.4554 235.4295 -113469.4253 1354.8855 1.0147 0.0000 35323.6924 -52750.8372 309.4842 -88074.5296 -52566.7056 310.0153 -12041.9244 173.0790 456332.8620 -19.6897 -20.6118 SMD 2815800 -15.25 -7.98822 -22.9852 0 -0 71.2978 PRESSURE: 2815800 -11770.2 339.887 200.145 339.887 -12003.7 -15.4813 201.976 -13.8486 -13103.3 GPRESSURE: 2815800 535.234 385.313 93.2473 303.892 588.964 -67.9857 116.704 7.02883 -1140.85 PRESSAVG: 2815800 649.917 111.209 -60.7849 111.209 542.695 -53.5527 -60.539 -51.7713 -1179.31 GPRESSAVG: 2815800 653.877 102.416 -67.7365 107.093 544.208 -51.234 -44.1418 -51.1827 -1185.04 ENERGY: 2815800 6534.7862 12308.5722 5017.1035 246.1786 -113256.4831 1157.5770 0.9777 0.0000 35252.0049 -52739.2831 308.8561 -87991.2880 -52553.2407 309.8848 -12292.4197 -5.5512 456311.0072 4.4322 4.3483 SMD 2815900 -15.1831 -7.64325 -22.9334 0 -0 52.9465 PRESSURE: 2815900 -11424.5 390.125 58.0803 390.125 -11574.1 187.625 67.2036 189.873 -13200.9 GPRESSURE: 2815900 752.772 156.788 99.188 273.958 759.349 16.4613 64.1793 -0.50024 -1089.27 PRESSAVG: 2815900 615.804 113.505 92.8391 113.505 578.887 -57.6029 96.3636 -55.8878 -1082.57 GPRESSAVG: 2815900 614.749 123.94 94.1822 121.483 583.534 -54.9169 94.8575 -53.8 -1084.17 ENERGY: 2815900 6482.2096 12208.7326 5046.0678 234.3201 -113192.0209 1106.9495 1.8119 0.0000 35273.5331 -52838.3962 309.0448 -88111.9293 -52651.8836 310.4638 -12066.4869 140.9499 455200.1008 37.3750 38.0385 SMD 2816000 -15.6352 -7.6389 -22.5856 0 0 -68.2343 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2816000 -11598.5 163.799 71.0345 163.799 -12135.2 141.523 82.6276 144.091 -13771 GPRESSURE: 2816000 355.794 -41.4978 -146.095 -59.2541 221.394 294.897 7.88456 127.755 -1610.9 PRESSAVG: 2816000 631.134 71.0758 75.3494 71.0758 495.458 -52.084 85.2982 -51.9544 -1160.23 GPRESSAVG: 2816000 627.6 66.4379 84.3666 58.0618 490.87 -53.9821 84.9667 -45.4835 -1164.11 TIMING: 2816000 CPU: 35706.4, 0.0228998/step Wall: 35706.4, 0.0228998/step, 28.2622 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2816000 6507.7213 12197.9336 5025.6509 260.2206 -113348.3878 1157.7157 1.3616 0.0000 35292.8371 -52904.9470 309.2139 -88197.7841 -52712.2673 309.7594 -12501.5835 -344.5702 455082.3815 -11.2121 -15.2133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2816000 WRITING COORDINATES TO DCD FILE AT STEP 2816000 WRITING COORDINATES TO RESTART FILE AT STEP 2816000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2816000 FINISHED WRITING RESTART VELOCITIES SMD 2816100 -15.4942 -7.86852 -22.6687 0 0 -39.7079 PRESSURE: 2816100 -11004.3 397.894 175.932 397.894 -11560.7 -182.432 193.134 -179.934 -13063.5 GPRESSURE: 2816100 1025.93 64.1305 244.715 -6.49671 514.754 -25.5722 254.627 -173.947 -1083.77 PRESSAVG: 2816100 799.939 58.9115 50.077 58.9115 391.829 -123.984 64.3363 -122.492 -1180.95 GPRESSAVG: 2816100 801.323 54.7361 54.1346 48.4712 394.409 -120.421 68.1349 -127.309 -1187.48 ENERGY: 2816100 6434.3176 12180.2946 5057.2694 243.7284 -113371.9952 1209.1160 2.0951 0.0000 35331.5101 -52913.6638 309.5527 -88245.1740 -52727.3714 309.3006 -11876.1456 152.3032 455858.8908 3.6046 2.7523 SMD 2816200 -14.9922 -7.91652 -22.9464 0 -0 56.4137 PRESSURE: 2816200 -11678 77.8791 -63.2037 77.8791 -11593.3 -88.9441 -57.7705 -89.2823 -12933.1 GPRESSURE: 2816200 389.08 28.1796 -169.155 91.48 452.313 17.3455 122.959 41.7771 -1107.89 PRESSAVG: 2816200 713.469 -22.3343 80.958 -22.3343 380.766 -94.6893 92.7388 -91.8798 -1137.25 GPRESSAVG: 2816200 710.653 -9.40366 74.939 -8.45909 376.874 -101.254 91.6216 -91.1224 -1128.87 ENERGY: 2816200 6568.3116 12221.2979 5083.4867 237.4139 -113702.0900 1469.1100 1.1344 0.0000 35218.1871 -52903.1484 308.5599 -88121.3356 -52718.8966 309.9602 -12068.1269 -88.8330 455616.4159 -14.3382 -13.7827 SMD 2816300 -14.9881 -8.02246 -23.1466 0 -0 125.618 PRESSURE: 2816300 -10963.9 109.322 132.783 109.322 -11654.1 -102.189 141.703 -109.782 -12821.3 GPRESSURE: 2816300 1076.39 54.0911 105.243 -137.607 813.942 -13.0414 303.863 -110.23 -582.769 PRESSAVG: 2816300 627.408 101.307 60.1629 101.307 411.673 -45.4739 64.4021 -50.5727 -1081.74 GPRESSAVG: 2816300 639.222 101.652 59.3587 107.982 412.071 -41.8647 57.3292 -48.517 -1071.91 ENERGY: 2816300 6388.0114 12278.5445 5041.2602 257.6048 -113620.9182 1366.8923 1.1927 0.0000 35378.0984 -52909.3139 309.9609 -88287.4123 -52722.9811 309.8544 -11813.0962 435.8541 455520.6556 -14.2204 -6.8723 SMD 2816400 -15.2899 -7.99779 -22.7005 0 0 -29.6916 PRESSURE: 2816400 -11728.5 351.293 340.532 351.293 -12312.8 248.659 356.855 246.167 -13218.8 GPRESSURE: 2816400 474.783 377.871 191.463 287.828 133.668 159.076 293.61 172.765 -1139.87 PRESSAVG: 2816400 778.795 45.86 79.2776 45.86 373.065 -40.6789 94.6348 -45.8234 -1131.64 GPRESSAVG: 2816400 767.893 39.8356 70.1086 43.3983 391.602 -47.7418 95.4658 -44.3202 -1139.66 ENERGY: 2816400 6345.1394 12106.1284 5039.7167 248.1349 -113326.9240 1244.8620 1.6051 0.0000 35354.1401 -52987.1973 309.7510 -88341.3375 -52792.1167 309.3602 -12420.0207 -177.1400 456763.2340 6.7411 6.6104 SMD 2816500 -15.0401 -7.79091 -22.7755 0 0 -4.0098 PRESSURE: 2816500 -11611.4 311.568 19.9622 311.568 -11989.4 45.8376 36.4309 47.624 -12931.4 GPRESSURE: 2816500 748.541 255.898 295.909 169.276 657.895 313.166 257.458 187.37 -983.507 PRESSAVG: 2816500 737.053 170.686 37.9648 170.686 324.711 34.7203 54.4271 37.101 -1149.16 GPRESSAVG: 2816500 745.151 164.637 39.7414 163.488 320.907 50.6691 56.1905 27.15 -1151.74 ENERGY: 2816500 6493.7750 12158.6105 4992.8671 257.0765 -113518.8406 1502.2492 1.7394 0.0000 35161.6196 -52950.9034 308.0642 -88112.5229 -52769.0180 308.9189 -12177.3888 140.9763 456304.3041 -29.1312 -28.5595 SMD 2816600 -15.2794 -7.69096 -22.7785 0 0 -3.30426 PRESSURE: 2816600 -11891.7 177.266 -106.637 177.266 -12280.5 -101.089 -97.4203 -102.844 -13429.3 GPRESSURE: 2816600 721.73 178.762 -35.6097 181.612 415.453 -11.9021 -48.2241 55.2192 -1089.45 PRESSAVG: 2816600 759.46 192.319 10.8947 192.319 441.54 25.2679 24.6206 29.9643 -1153.02 GPRESSAVG: 2816600 757.819 198.339 23.1411 197.492 439.972 9.89965 26.0643 32.03 -1142.59 ENERGY: 2816600 6448.2040 12185.4859 5010.5431 244.3960 -113701.4470 1564.2182 1.4236 0.0000 35282.6668 -52964.5093 309.1248 -88247.1761 -52776.4067 308.8315 -12533.8634 15.9099 455684.7143 15.9928 18.3995 SMD 2816700 -15.6165 -7.79385 -23.0066 0 -0 75.5833 PRESSURE: 2816700 -11677.6 -76.1651 -55.3445 -76.1651 -12348.4 -358.555 -44.4184 -356.34 -13560.7 GPRESSURE: 2816700 529.288 50.9761 -145.124 77.4532 440.772 -257.765 -225.27 -281.476 -1219.53 PRESSAVG: 2816700 654.199 227.737 92.0017 227.737 482.504 -66.1417 103.987 -68.8566 -1175.9 GPRESSAVG: 2816700 661.129 220.32 77.3825 231.931 470.572 -70.4103 105.362 -58.5027 -1191.64 ENERGY: 2816700 6455.2724 12348.1511 4987.5643 248.9323 -113466.1599 1348.2432 1.6097 0.0000 35174.2093 -52902.1776 308.1745 -88076.3869 -52719.0681 310.2492 -12528.9084 -83.1582 455974.1301 -13.0666 -19.9795 SMD 2816800 -15.5921 -7.94466 -23.3403 0 -0 191.186 PRESSURE: 2816800 -12085.1 -22.9795 -45.7895 -22.9795 -12298.2 -115.508 -41.0615 -107.898 -13785.4 GPRESSURE: 2816800 378.736 146.879 -125.529 37.9974 230.866 -74.7547 -19.4709 -107.855 -1587.15 PRESSAVG: 2816800 672.484 227.021 19.7748 227.021 431.92 -33.5543 27.5014 -26.6432 -1038.07 GPRESSAVG: 2816800 651.44 221.28 24.9257 236.071 432.789 -24.8881 28.2991 -39.3697 -1035.77 ENERGY: 2816800 6405.3881 12133.6582 5028.0547 238.4880 -113016.8603 1141.0686 1.6790 0.0000 35143.0764 -52925.4473 307.9018 -88068.5237 -52742.6387 309.3098 -12722.8948 -325.8486 456776.9846 22.1116 16.1515 SMD 2816900 -15.3597 -8.01064 -22.7411 0 0 -17.3413 PRESSURE: 2816900 -11934 -180.075 100.606 -180.075 -11738.1 -418.511 116.634 -424.044 -13770.7 GPRESSURE: 2816900 202.526 -153.316 26.1689 118.821 444.787 -265.431 186.293 -275.367 -1545.81 PRESSAVG: 2816900 733.294 122.27 -39.6257 122.27 583.439 -170.325 -26.8036 -172.242 -1273.42 GPRESSAVG: 2816900 734.985 125.99 -36.8596 117.484 576.865 -164.07 -27.1712 -173.845 -1261.42 ENERGY: 2816900 6443.6076 12239.4201 5018.7743 229.4269 -113195.1633 1127.1319 2.3573 0.0000 35198.0994 -52936.3459 308.3839 -88134.4453 -52744.9110 308.7059 -12480.9322 -299.4977 457231.1929 14.4382 16.8116 SMD 2817000 -15.0822 -7.70377 -22.5925 0 0 -69.2965 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2817000 -10831.6 879.736 90.3429 879.736 -11202.5 -382.274 99.5895 -386.331 -13266.7 GPRESSURE: 2817000 1104.87 466.551 -53.6305 525.771 881.154 -220.744 -205.952 -101.432 -1314.46 PRESSAVG: 2817000 608.803 86.2486 -90.3614 86.2486 580.954 -51.5008 -78.3683 -55.182 -1152.54 GPRESSAVG: 2817000 617.723 84.6781 -87.8208 79.1967 590.461 -49.607 -75.8529 -49.4754 -1159.51 TIMING: 2817000 CPU: 35729.3, 0.0229881/step Wall: 35729.3, 0.0229881/step, 28.3648 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2817000 6349.2426 12181.8967 5014.1165 254.9548 -113298.2024 1417.4147 1.4341 0.0000 35117.9413 -52961.2017 307.6816 -88079.1429 -52770.0296 308.3227 -11766.9422 223.8561 456918.3944 12.4072 16.2240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2817000 WRITING COORDINATES TO DCD FILE AT STEP 2817000 WRITING COORDINATES TO RESTART FILE AT STEP 2817000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2817000 FINISHED WRITING RESTART VELOCITIES SMD 2817100 -15.7508 -7.59285 -22.6176 0 0 -60.9377 PRESSURE: 2817100 -11621.9 206.69 218.179 206.69 -12026.3 -226.821 229.91 -233.513 -13620.9 GPRESSURE: 2817100 624.462 174.648 97.6619 -77.2461 194.951 -51.9286 -62.6919 -62.6678 -1736.06 PRESSAVG: 2817100 720.692 164.373 -43.7905 164.373 520.895 -40.4343 -33.9638 -47.1275 -1304.46 GPRESSAVG: 2817100 726.55 175.083 -42.0346 157.41 520.695 -48.634 -46.9406 -43.1221 -1310.45 ENERGY: 2817100 6448.6601 12069.6690 4990.5464 233.5868 -113166.7282 1173.5046 1.5444 0.0000 35393.7078 -52855.5091 310.0977 -88249.2169 -52666.7902 308.5556 -12423.0416 -305.5481 457245.7197 -20.9593 -21.0675 SMD 2817200 -16.2333 -7.53714 -23.0166 0 -0 77.3144 PRESSURE: 2817200 -11094.1 110.295 22.3542 110.295 -11091.4 -119.735 30.4046 -123.759 -12599.2 GPRESSURE: 2817200 1014.35 170.984 13.5502 -1.26057 965.39 -118.313 149.136 -87.2895 -676.24 PRESSAVG: 2817200 593.722 59.4077 -90.8389 59.4077 461.068 -60.4172 -80.5307 -63.7373 -1060.94 GPRESSAVG: 2817200 586.886 62.8878 -104.106 70.7847 460.379 -56.6319 -73.2456 -74.1487 -1049.97 ENERGY: 2817200 6400.4850 12269.8268 4953.1022 240.9756 -113262.4768 1353.5862 0.5372 0.0000 35158.0892 -52885.8746 308.0333 -88043.9638 -52697.5764 308.9168 -11594.9029 434.5013 456429.0483 -2.0497 -0.9028 SMD 2817300 -16.4391 -7.44282 -23.0125 0 -0 75.5719 PRESSURE: 2817300 -12281 548.644 -189.012 548.644 -11884 -341.37 -182.768 -338.234 -13383.2 GPRESSURE: 2817300 234.133 313.899 -37.9223 338.055 319.677 -222.307 -77.1659 -142.032 -1573.13 PRESSAVG: 2817300 703.868 126.083 -110.666 126.083 446.389 -105.316 -103.367 -106.746 -1154.25 GPRESSAVG: 2817300 711.314 116.622 -96.6975 123.386 453.728 -122.185 -104.646 -96.9647 -1157.84 ENERGY: 2817300 6513.7609 12213.5456 5022.9376 245.4820 -113294.8658 1165.6555 0.7503 0.0000 35325.2011 -52807.5328 309.4974 -88132.7339 -52624.2596 309.9348 -12516.0403 -339.7721 456855.1538 -1.3301 2.4005 SMD 2817400 -16.2545 -7.65878 -22.8942 0 -0 34.1086 PRESSURE: 2817400 -11676.1 339.845 -66.9631 339.845 -12042.9 -266.782 -53.5526 -270.529 -13174.3 GPRESSURE: 2817400 810.91 154.927 -192.882 54.0481 624.78 -18.8158 -201.42 -34.4526 -993.347 PRESSAVG: 2817400 559.422 133.921 -95.5913 133.921 625.581 -18.0786 -88.8073 -19.6504 -1048.28 GPRESSAVG: 2817400 550.255 141.309 -101.726 144.344 623.995 3.70893 -73.4141 -17.6436 -1052.03 ENERGY: 2817400 6539.1791 12164.2049 5046.7571 232.3267 -113302.5528 1209.9832 1.5352 0.0000 35340.7012 -52767.8653 309.6332 -88108.5665 -52585.6958 309.6282 -12297.7931 147.4476 456987.3357 45.5749 40.7400 SMD 2817500 -15.852 -8.13099 -22.5423 0 0 -88.4873 PRESSURE: 2817500 -11286.2 213.083 189.681 213.083 -11371 -24.7066 192.907 -25.2795 -13096.2 GPRESSURE: 2817500 1033.2 200.087 73.6848 141.99 866.182 146.021 30.0631 132.114 -678.343 PRESSAVG: 2817500 597.355 102.114 -11.5747 102.114 525.694 -17.2079 -1.79228 -19.0701 -1148.24 GPRESSAVG: 2817500 599.306 93.2407 -5.25304 96.9129 518.851 -21.3064 -16.0791 -21.2137 -1151.58 ENERGY: 2817500 6507.9154 12186.5928 5051.9603 259.1473 -113549.6091 1419.6737 1.7255 0.0000 35376.5423 -52746.0518 309.9473 -88122.5940 -52560.5998 309.4635 -11917.7967 407.0140 455796.4368 -8.3978 -11.1409 SMD 2817600 -15.6372 -7.90619 -22.5859 0 0 -73.6689 PRESSURE: 2817600 -11122.1 291.567 -155.531 291.567 -11054.5 -514.904 -152.114 -518.597 -13285.3 GPRESSURE: 2817600 773.184 270.93 -76.1846 228.646 1018.38 -281.267 -42.6003 -149.569 -955.41 PRESSAVG: 2817600 629.011 63.0474 -29.8255 63.0474 592.328 -135.653 -24.2026 -135.032 -1266.73 GPRESSAVG: 2817600 630.363 67.4053 -37.5959 65.84 593.801 -133.812 -21.1616 -145.051 -1260.53 ENERGY: 2817600 6526.9392 12178.9494 5002.6034 243.9877 -113744.4681 1583.5196 2.3380 0.0000 35462.7454 -52743.3854 310.7025 -88206.1308 -52553.9404 311.1254 -11820.6371 278.7169 455897.7546 -15.1300 -12.1218 SMD 2817700 -15.5421 -7.43691 -22.8529 0 -0 18.7098 PRESSURE: 2817700 -12223.5 251.202 81.0728 251.202 -11677 46.5242 92.531 38.1442 -13056.8 GPRESSURE: 2817700 -37.1721 158.357 142.203 189.942 509.223 14.8755 94.1397 58.4412 -1302.87 PRESSAVG: 2817700 529.816 143.393 -72.8851 143.393 628.963 22.4329 -65.1564 16.4177 -1168.88 GPRESSAVG: 2817700 533.646 134.831 -66.2656 142.242 628.719 4.85977 -66.7174 31.1163 -1174.06 ENERGY: 2817700 6537.7347 12324.8403 5057.2435 241.1728 -113175.2012 1072.3539 1.3046 0.0000 35210.2302 -52730.3212 308.4901 -87940.5514 -52539.2015 310.8309 -12319.1119 -276.9407 455926.1990 -3.3664 -3.8976 SMD 2817800 -15.507 -7.21447 -23.0167 0 -0 75.2925 PRESSURE: 2817800 -11483.6 -39.5395 -132.703 -39.5395 -11035.6 -181.44 -124.314 -174.44 -13206.3 GPRESSURE: 2817800 578.175 -1.2285 55.801 -125.947 555.484 -76.4838 40.0977 -228.87 -1177.27 PRESSAVG: 2817800 557.424 132.963 -28.9163 132.963 580.904 30.1702 -19.3279 27.2625 -1202.01 GPRESSAVG: 2817800 558.033 146.273 -33.1498 119.848 576.972 48.8756 -14.6067 16.492 -1194.26 ENERGY: 2817800 6421.9579 12289.2168 5065.7081 262.6932 -113492.9388 1374.4642 1.0539 0.0000 35288.7483 -52789.0964 309.1781 -88077.8447 -52598.6903 310.3383 -11908.5095 -14.5375 455585.4145 -21.2278 -19.7516 SMD 2817900 -15.452 -7.38834 -22.9223 0 -0 42.1259 PRESSURE: 2817900 -11299.6 191.578 23.4735 191.578 -10834.8 -119.374 35.9419 -113.204 -12514.9 GPRESSURE: 2817900 928.868 137.513 150.07 45.4262 783.278 -90.8685 -17.6486 -110.382 -649.81 PRESSAVG: 2817900 595.011 191.754 -113.573 191.754 632.048 -120.615 -103.248 -115.227 -1169.64 GPRESSAVG: 2817900 604.266 190.518 -113.501 193.33 631.611 -124.236 -115.417 -104.666 -1168.55 ENERGY: 2817900 6502.6175 12256.4657 5042.9102 242.2472 -113302.0488 1400.8636 1.3458 0.0000 35064.7868 -52790.8120 307.2159 -87855.5988 -52610.0710 309.5301 -11549.7785 354.1121 456363.1182 19.1390 22.4409 SMD 2818000 -15.1034 -7.68285 -22.8334 0 -0 10.8963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2818000 -11880.1 -329.149 -81.6441 -329.149 -12016 -181.25 -69.9283 -175.075 -13781.5 GPRESSURE: 2818000 787.436 8.20086 -160.045 3.06254 571.74 35.8743 -187.702 72.5059 -1445.41 PRESSAVG: 2818000 539.904 112.601 -78.8613 112.601 545.6 -45.1582 -66.6874 -37.0334 -1158.17 GPRESSAVG: 2818000 542.601 106.987 -77.0188 114.928 560.24 -41.0211 -64.8014 -40.5554 -1166.14 TIMING: 2818000 CPU: 35752.3, 0.0229351/step Wall: 35752.3, 0.0229351/step, 28.293 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2818000 6455.2522 12248.7118 5109.9704 239.6406 -113473.9910 1179.4142 1.5560 0.0000 35414.0385 -52825.4073 310.2758 -88239.4458 -52631.1476 310.2444 -12559.1696 -28.7456 456399.4653 -24.2219 -21.0988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2818000 WRITING COORDINATES TO DCD FILE AT STEP 2818000 WRITING COORDINATES TO RESTART FILE AT STEP 2818000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2818000 FINISHED WRITING RESTART VELOCITIES SMD 2818100 -14.8737 -8.07287 -22.6923 0 0 -38.4542 PRESSURE: 2818100 -11719.2 -23.9516 49.2197 -23.9516 -11831.5 -152.552 60.0629 -139.879 -13813.6 GPRESSURE: 2818100 759.542 157.54 -17.6766 131.769 931.31 -12.0736 -84.894 106.603 -1276.86 PRESSAVG: 2818100 630.614 132.131 28.177 132.131 549.099 -37.2907 40.5145 -24.5277 -1119.6 GPRESSAVG: 2818100 629.458 142.978 16.8181 131.907 548.877 -45.6533 58.9212 -18.2456 -1128.38 ENERGY: 2818100 6446.7392 12342.4786 5028.7191 241.3945 -113381.2595 1257.1455 2.4551 0.0000 35304.3173 -52758.0101 309.3145 -88062.3274 -52569.8346 310.3085 -12454.7725 137.9984 456019.0791 20.0371 16.6533 SMD 2818200 -15.3562 -8.20487 -22.7182 0 0 -29.7974 PRESSURE: 2818200 -11787.4 -248.686 -17.1901 -248.686 -11669.6 -101.722 -5.9295 -96.6662 -13771.4 GPRESSURE: 2818200 342.464 -56.5264 -53.0131 35.4253 732.353 -0.635681 -332.236 8.71163 -1152.26 PRESSAVG: 2818200 638.942 62.1735 -15.4958 62.1735 753.09 -15.7866 -3.57173 -6.37276 -1219.3 GPRESSAVG: 2818200 626.139 47.5569 -9.37657 69.8598 738.652 -15.3179 -15.5082 -17.6471 -1210.3 ENERGY: 2818200 6464.6545 12467.7366 5055.5173 243.9760 -113640.6200 1349.2414 2.0882 0.0000 35344.3247 -52713.0813 309.6650 -88057.4060 -52527.5162 310.5964 -12409.4547 -25.8152 456035.6401 57.5775 51.4967 SMD 2818300 -15.3064 -8.23666 -23.0291 0 -0 77.8392 PRESSURE: 2818300 -11843.6 -106.913 -348.032 -106.913 -11145.1 -261.644 -340.159 -265.16 -13824.8 GPRESSURE: 2818300 791.336 17.7647 -464.804 -159.93 923.49 -114.169 -423.211 -168.691 -1457.16 PRESSAVG: 2818300 526.722 0.13477 -111.739 0.13477 694.757 -17.1314 -103.529 -14.6793 -1376.11 GPRESSAVG: 2818300 525.614 2.12427 -112.384 -0.624497 695.795 -19.5104 -102.067 -10.9804 -1371.89 ENERGY: 2818300 6450.3382 12299.2330 5029.3243 233.3860 -113506.1946 1453.2523 1.2831 0.0000 35262.2736 -52777.1041 308.9461 -88039.3777 -52589.8013 310.6881 -12271.1711 85.8900 457062.3336 -51.5445 -50.1606 SMD 2818400 -15.5206 -8.10877 -22.7601 0 0 -15.9474 PRESSURE: 2818400 -11461.6 53.9141 -120.217 53.9141 -10937.8 363.014 -110.567 369.298 -13051.5 GPRESSURE: 2818400 1015.97 -25.4937 -81.8932 122.383 924.157 240.622 -261.941 242.127 -998.895 PRESSAVG: 2818400 511.492 42.2303 -135.843 42.2303 807.556 -1.08861 -125.719 1.43714 -1268.46 GPRESSAVG: 2818400 520.973 46.9782 -128.861 47.5541 803.049 -1.62623 -127.146 -0.114784 -1273.53 ENERGY: 2818400 6430.5040 12225.1581 5041.3968 242.3730 -113519.7427 1345.0852 0.9026 0.0000 35454.0023 -52780.3207 310.6259 -88234.3229 -52582.5149 310.1851 -11816.9842 313.7445 456171.3283 16.8643 16.8306 SMD 2818500 -15.3502 -7.94763 -23.1076 0 -0 104.432 PRESSURE: 2818500 -11258.8 50.1368 -246.346 50.1368 -11495.5 143.821 -239.508 149.898 -13532.2 GPRESSURE: 2818500 531.379 49.0932 -229.107 49.8312 616.396 112.152 -128.639 61.9229 -1700.62 PRESSAVG: 2818500 640.925 -5.14273 -120.412 -5.14273 732.998 51.9936 -111.884 59.0171 -1350.66 GPRESSAVG: 2818500 632.926 -8.09014 -129.425 -7.46248 738.278 52.8533 -104.973 59.5002 -1352.73 ENERGY: 2818500 6438.1753 12268.5738 4986.0863 253.2842 -113224.1486 1165.3348 1.8093 0.0000 35342.9254 -52767.9596 309.6527 -88110.8850 -52576.5338 310.4286 -12095.4973 -184.2815 456306.2022 7.7536 6.1588 SMD 2818600 -15.0712 -7.91874 -23.0553 0 -0 85.9255 PRESSURE: 2818600 -11178.6 370.276 -331.825 370.276 -11235.2 -177.684 -321.773 -171.762 -13216.5 GPRESSURE: 2818600 580.923 19.9376 -351.858 113.349 797.085 -137.938 -74.6673 -163.936 -1227.1 PRESSAVG: 2818600 650.595 84.8963 -114.445 84.8963 606.452 -5.00468 -108.34 2.51287 -1243.14 GPRESSAVG: 2818600 651.257 91.5445 -117.621 82.8396 610.857 -2.6422 -117.625 -5.50962 -1229.71 ENERGY: 2818600 6444.7416 12269.7705 5072.4112 235.4804 -113286.8197 1033.2216 1.6145 0.0000 35590.3986 -52639.1813 311.8209 -88229.5799 -52446.1119 310.1503 -11876.7700 50.3015 456886.3817 4.6369 10.8006 SMD 2818700 -14.5776 -8.32257 -22.6231 0 0 -64.5875 PRESSURE: 2818700 -11383.9 248.454 -150.035 248.454 -11539.8 -68.9272 -147.711 -64.7347 -13774.6 GPRESSURE: 2818700 648.332 125.023 -83.3072 171.723 634.194 -184.613 -28.2759 -19.9833 -1471.22 PRESSAVG: 2818700 616.312 48.7983 -172.606 48.7983 660.173 -128.038 -166.143 -124.035 -1252.98 GPRESSAVG: 2818700 618.365 42.638 -170.356 48.6399 660.015 -134.815 -156.724 -102.166 -1255.58 ENERGY: 2818700 6562.2915 12409.3169 5098.1013 237.7088 -113360.4326 1319.8788 0.9500 0.0000 35137.8659 -52594.3194 307.8561 -87732.1853 -52415.6093 311.0233 -12232.7379 -62.8968 455965.4278 7.8354 7.5984 SMD 2818800 -14.5528 -8.02046 -22.6895 0 0 -41.8451 PRESSURE: 2818800 -11644.8 227.575 25.6238 227.575 -11720.2 324.931 22.1865 338.437 -13742.4 GPRESSURE: 2818800 866.207 174.806 50.8637 356.001 405.057 103.463 -57.9989 175.38 -1151.46 PRESSAVG: 2818800 620.589 74.9446 -50.4089 74.9446 567.502 2.53085 -51.4628 10.2412 -1203.75 GPRESSAVG: 2818800 629.954 76.5948 -41.1865 70.13 564.275 4.38605 -51.7268 1.16735 -1211.9 ENERGY: 2818800 6565.1227 12243.9155 5061.5474 241.3972 -113263.8646 1304.4170 0.9956 0.0000 35258.5692 -52587.9000 308.9137 -87846.4692 -52402.5913 310.4162 -12369.1328 39.9335 456212.9662 -5.2191 -5.8897 SMD 2818900 -14.7656 -7.60589 -22.6024 0 0 -72.4706 PRESSURE: 2818900 -11441.7 85.8166 -167.561 85.8166 -12263.4 -21.231 -175.885 -3.44923 -13624.5 GPRESSURE: 2818900 857.881 -226.526 -124.402 152.767 212.914 -129.016 -188.579 12.53 -1321.44 PRESSAVG: 2818900 707.211 113.788 -51.9947 113.788 578.639 -96.567 -58.4088 -78.1403 -1301.17 GPRESSAVG: 2818900 701.091 118.216 -57.5161 119.094 577.103 -93.0521 -63.7358 -81.8536 -1294.12 ENERGY: 2818900 6550.4596 12370.7198 4996.4588 251.5406 -113287.2980 1245.0104 2.4723 0.0000 35244.3811 -52626.2554 308.7893 -87870.6365 -52435.9105 310.3474 -12443.1638 -83.5493 457059.1494 -5.1080 -5.3086 SMD 2819000 -15.1756 -7.73056 -22.6829 0 0 -44.8643 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2819000 -11154 299.94 -316.482 299.94 -12471.2 -233.629 -317.137 -227.625 -14041.8 GPRESSURE: 2819000 774.644 -55.61 58.1102 -14.9376 161.603 -302.43 -188.433 -47.5994 -1701.49 PRESSAVG: 2819000 700.815 27.4015 -77.0688 27.4015 611.281 -88.8182 -80.0559 -78.262 -1248.13 GPRESSAVG: 2819000 698.354 18.5038 -78.9781 32.2307 607.335 -89.4551 -78.5219 -89.3261 -1244.4 TIMING: 2819000 CPU: 35775.2, 0.0228871/step Wall: 35775.2, 0.0228871/step, 28.2274 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2819000 6533.4143 12375.2583 5014.4945 251.6350 -113313.7567 1190.3696 0.9913 0.0000 35342.6019 -52604.9919 309.6499 -87947.5938 -52417.3015 310.9796 -12555.6655 -255.0794 457514.5341 21.3227 20.4295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2819000 WRITING COORDINATES TO DCD FILE AT STEP 2819000 WRITING COORDINATES TO RESTART FILE AT STEP 2819000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2819000 FINISHED WRITING RESTART VELOCITIES SMD 2819100 -15.7283 -7.39346 -23.1979 0 -0 133.698 PRESSURE: 2819100 -11903.5 145.007 -265.528 145.007 -11911.9 -247.462 -260.085 -244.484 -13564.7 GPRESSURE: 2819100 203.59 49.8596 -101.721 163.229 349.209 -240.453 -207.055 -12.5807 -1107.16 PRESSAVG: 2819100 553.194 10.0493 -121.131 10.0493 566.679 -169.863 -118.97 -165.616 -1242.16 GPRESSAVG: 2819100 559.009 14.8761 -120.439 -9.69652 569.955 -164.586 -117.011 -153.095 -1247.12 ENERGY: 2819100 6540.5399 12179.9173 5050.9567 244.1866 -113518.4709 1439.9747 1.0254 0.0000 35490.9700 -52570.9003 310.9498 -88061.8703 -52380.2024 310.9056 -12460.0524 -184.7885 457660.6372 -40.7627 -39.3839 SMD 2819200 -15.6709 -7.71448 -23.2969 0 -0 167.759 PRESSURE: 2819200 -11345.1 538.239 -485.551 538.239 -11483.6 322.345 -480.335 323.83 -13174.3 GPRESSURE: 2819200 796.425 477.163 -369.515 288.249 409.233 188.809 -308.079 300.005 -1181.06 PRESSAVG: 2819200 566.561 111.613 -166.594 111.613 727.974 -64.4424 -162.859 -62.4837 -1245.38 GPRESSAVG: 2819200 569.686 105.073 -162.255 122.585 722.457 -65.3133 -163.341 -61.2285 -1249.96 ENERGY: 2819200 6447.9652 12215.5136 5074.0856 254.9715 -113207.5725 1287.7352 0.4250 0.0000 35386.0863 -52540.7900 310.0309 -87926.8763 -52354.5651 310.6510 -12001.0222 8.2004 458294.4529 16.3860 14.0619 LDB: ============= START OF LOAD BALANCING ============== 35787.4 LDB: ============== END OF LOAD BALANCING =============== 35787.4 SMD 2819300 -15.492 -8.1077 -23.246 0 -0 149.719 PRESSURE: 2819300 -12018 361.645 -488.648 361.645 -11471.8 -124.287 -483.439 -121.613 -13666.2 GPRESSURE: 2819300 450.267 294.867 -280.244 330.741 476.287 -91.3595 -331.109 -207.81 -1329.7 PRESSAVG: 2819300 555.351 79.0911 -108.312 79.0911 609.908 -112.883 -102.659 -111.346 -1206.76 GPRESSAVG: 2819300 546.197 85.4045 -99.875 85.6559 613.964 -108.062 -113.222 -125.372 -1203.88 ENERGY: 2819300 6442.5533 12298.8654 5054.3094 249.4477 -113806.5427 1499.0766 0.4562 0.0000 35579.5958 -52682.2382 311.7263 -88261.8340 -52492.3427 310.3706 -12385.3451 -134.3807 457471.1472 -13.8331 -14.5725 LDB: ============= START OF LOAD BALANCING ============== 35789.7 LDB: TIME 35789.7 LOAD: AVG 1.51097 MAX 1.53605 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23083 LDB: TIME 35789.7 LOAD: AVG 1.51097 MAX 1.53605 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23083 LDB: ============== END OF LOAD BALANCING =============== 35789.7 SMD 2819400 -15.2967 -8.30874 -23.1688 0 -0 122.563 PRESSURE: 2819400 -11942.8 -78.6985 -60.6305 -78.6985 -11340.9 -476.36 -52.1453 -477.025 -13400.3 GPRESSURE: 2819400 636.851 -24.3717 -37.2385 -182.149 864.534 -351.273 -0.828784 -361.55 -989.328 PRESSAVG: 2819400 531.681 127.107 -188.194 127.107 673.838 -160.304 -183.099 -157.665 -1182.87 GPRESSAVG: 2819400 539.987 125.312 -198.729 116.196 672.699 -162.531 -168.803 -144.861 -1183.71 ENERGY: 2819400 6405.6461 12316.8039 4978.1215 253.2272 -113682.6801 1639.4877 1.3068 0.0000 35356.9982 -52731.0887 309.7760 -88088.0868 -52537.5715 310.5131 -12228.0247 170.6856 457172.6387 7.5480 9.6601 SMD 2819500 -14.9594 -8.27246 -22.876 0 -0 20.4927 PRESSURE: 2819500 -12058.5 -162.617 -137.667 -162.617 -10727.3 -161.351 -131.361 -162.237 -13292.2 GPRESSURE: 2819500 217.826 45.3095 -189.786 64.2385 692.31 65.1959 -156.698 4.3951 -1128.17 PRESSAVG: 2819500 520.575 26.4525 -145.768 26.4525 705.799 -82.6752 -135.722 -83.3342 -1220.06 GPRESSAVG: 2819500 514.519 24.1462 -141 41.9118 703.996 -78.7328 -148.374 -82.1556 -1222.97 ENERGY: 2819500 6425.3612 12179.9031 5017.9259 259.3447 -113234.3891 1228.0957 0.5714 0.0000 35347.6425 -52775.5446 309.6941 -88123.1870 -52589.7670 310.1037 -12025.9877 -72.6774 458333.4716 2.1033 -1.4866 SMD 2819600 -14.8756 -8.3796 -22.6404 0 0 -61.7022 PRESSURE: 2819600 -11643 96.0683 -410.112 96.0683 -11087.4 -26.9017 -406.7 -32.2215 -13526.9 GPRESSURE: 2819600 518.516 68.2421 -308.854 246.559 912.633 -37.3193 -302.915 -111.909 -1394.32 PRESSAVG: 2819600 553.377 90.8229 -130.837 90.8229 648.626 -148.898 -124.431 -151.748 -1189.65 GPRESSAVG: 2819600 553.037 101.461 -133.832 76.3411 651.231 -160.111 -118.06 -155.477 -1193.26 ENERGY: 2819600 6537.2246 12239.1989 5029.4689 238.4679 -113540.5471 1536.0491 0.7344 0.0000 35211.4156 -52747.9876 308.5005 -87959.4032 -52564.7160 309.7157 -12085.7759 12.2759 457275.0046 4.1186 3.6679 SMD 2819700 -14.3442 -8.26882 -22.4985 0 0 -111.345 PRESSURE: 2819700 -12201 110.49 -285.501 110.49 -11716 -453.152 -281.602 -448.661 -13770.9 GPRESSURE: 2819700 109.462 94.3078 -151.229 -2.15827 568.684 -411.443 -124.352 -379.948 -1665.08 PRESSAVG: 2819700 603.669 28.2492 -158.086 28.2492 677.534 -115.244 -153.068 -111.877 -1226.13 GPRESSAVG: 2819700 607.417 16.1418 -154.036 41.2032 693.175 -103.591 -146.434 -105.373 -1221.78 ENERGY: 2819700 6560.9285 12351.5517 5048.0951 244.9663 -113701.9596 1447.4378 1.1110 0.0000 35285.6120 -52762.2571 309.1506 -88047.8691 -52573.7850 310.5002 -12562.6380 -328.9782 457894.6957 18.3591 26.2714 SMD 2819800 -14.0549 -8.45813 -22.2915 0 0 -183.609 PRESSURE: 2819800 -11772.8 142.507 -501.96 142.507 -11313.6 273.298 -497.545 290.884 -13178.5 GPRESSURE: 2819800 658.882 246.524 -314.51 192.6 699.805 213.975 -310.828 91.6413 -1136.38 PRESSAVG: 2819800 566.165 53.7426 -161.798 53.7426 793.552 -58.212 -156.79 -47.4392 -1304.71 GPRESSAVG: 2819800 564.541 60.0742 -161.389 45.2852 791.168 -75.2939 -162.18 -52.6575 -1304.37 ENERGY: 2819800 6477.1327 12261.8539 5011.1656 262.2090 -113456.4542 1354.7865 1.7505 0.0000 35251.5048 -52836.0511 308.8518 -88087.5559 -52644.0024 309.4899 -12088.2819 74.1019 456923.6401 18.3363 17.1115 SMD 2819900 -14.0069 -8.58876 -22.5034 0 0 -110.315 PRESSURE: 2819900 -11306.3 -13.2778 -285.184 -13.2778 -11204.6 -52.9771 -289.464 -39.2405 -13392.2 GPRESSURE: 2819900 963.475 66.4949 -115.485 198.997 1103.08 -64.8313 -148.013 -81.5078 -1082.46 PRESSAVG: 2819900 531.83 13.126 -175.236 13.126 704.177 -100.571 -173.154 -84.4876 -1294.47 GPRESSAVG: 2819900 533.045 7.86793 -178.332 7.5419 703.287 -90.4532 -170.79 -86.1927 -1298.48 ENERGY: 2819900 6421.2766 12279.3906 5111.8229 258.7928 -113844.6997 1532.3167 0.7627 0.0000 35354.3904 -52885.9470 309.7532 -88240.3374 -52698.2631 309.3180 -11967.7107 328.0327 455390.0827 -19.4882 -20.7161 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2820000 -14.2607 -8.81967 -22.6087 0 0 -74.0853 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2820000 -11808.9 -344.326 -260.389 -344.326 -11339.3 -67.06 -263.471 -48.3227 -13615.1 GPRESSURE: 2820000 321.045 -109.952 -115.587 -119.968 748.401 -55.1518 -78.7231 4.19655 -1336.52 PRESSAVG: 2820000 545.443 -59.1176 -68.0628 -59.1176 785.658 -63.6872 -73.0369 -46.4914 -1332.39 GPRESSAVG: 2820000 548.389 -55.1111 -62.9801 -62.2814 778.369 -56.9855 -71.2298 -48.7648 -1324.38 TIMING: 2820000 CPU: 35798.1, 0.0229366/step Wall: 35798.1, 0.0229366/step, 28.2821 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820000 6499.7634 12500.1048 5023.4299 232.3405 -113603.3849 1224.7837 1.5459 0.0000 35234.5065 -52886.9102 308.7028 -88121.4167 -52701.8075 309.3974 -12254.4123 -89.0256 456846.2870 -0.4314 0.7915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2820000 WRITING COORDINATES TO DCD FILE AT STEP 2820000 WRITING COORDINATES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART VELOCITIES SMD 2820100 -14.5705 -8.22417 -22.7671 0 0 -19.4128 PRESSURE: 2820100 -11267.3 -62.3274 -56.9571 -62.3274 -11527.4 72.2004 -56.7896 91.491 -13940.2 GPRESSURE: 2820100 884.448 -211.508 -2.20266 98.2984 752.423 -115.535 -93.0115 -65.9757 -1470.88 PRESSAVG: 2820100 556.063 41.8722 -96.4404 41.8722 647.821 20.1677 -97.2231 40.7394 -1243.06 GPRESSAVG: 2820100 556.426 39.8605 -103.85 55.1788 644.333 15.4398 -91.5699 44.2393 -1244.09 ENERGY: 2820100 6466.4826 12298.7112 5072.1203 232.3332 -113390.9310 1338.8056 2.0403 0.0000 35030.5315 -52949.9063 306.9157 -87980.4378 -52760.4298 309.5000 -12244.9426 55.3320 457719.5430 -13.0591 -14.4446 SMD 2820200 -14.9103 -8.323 -22.7262 0 0 -33.9655 PRESSURE: 2820200 -11939.2 113.798 -198.217 113.798 -11669 338.724 -197.637 353.201 -13746.9 GPRESSURE: 2820200 428.581 80.5974 -224.057 -80.5652 756.251 267.253 -171.859 130.836 -1386.97 PRESSAVG: 2820200 583.367 31.2982 -132.071 31.2982 653.331 26.0399 -133.444 44.2799 -1270.18 GPRESSAVG: 2820200 575.985 32.7506 -128.782 21.7845 656.127 13.7432 -144.69 40.0051 -1276.19 ENERGY: 2820200 6486.4085 12355.6899 5054.6292 244.5459 -113534.1503 1202.7935 1.2375 0.0000 35263.4640 -52925.3819 308.9565 -88188.8458 -52739.7618 309.5353 -12451.6982 -67.3799 457442.2550 -11.1606 -14.6940 SMD 2820300 -14.709 -8.55177 -22.7148 0 0 -38.2746 PRESSURE: 2820300 -11762.9 490.516 -34.0626 490.516 -11158 -582.792 -31.6797 -574.781 -13463.2 GPRESSURE: 2820300 574.749 392.811 12.0735 352.434 651.091 -487.919 -12.2002 -403.225 -1424.62 PRESSAVG: 2820300 582.683 98.2967 -104.91 98.2967 731.926 -66.182 -103.446 -53.115 -1283.48 GPRESSAVG: 2820300 586.099 87.1801 -108.201 113.306 731.652 -46.5258 -99.203 -56.9139 -1283.71 ENERGY: 2820300 6414.4982 12345.5503 5056.0719 248.4663 -113653.7076 1341.2268 0.5751 0.0000 35319.0026 -52928.3165 309.4431 -88247.3191 -52741.6098 310.0433 -12128.0464 -66.2595 457410.6727 10.3750 11.3465 SMD 2820400 -14.3409 -8.27505 -22.5385 0 0 -99.8684 PRESSURE: 2820400 -11969.3 280.793 -160.147 280.793 -11970.9 -357.232 -160.101 -342.495 -13633.2 GPRESSURE: 2820400 295.386 -11.1242 -41.6448 48.0287 272.269 -246.252 -82.7176 -0.852104 -1369.07 PRESSAVG: 2820400 527.467 1.68877 -45.3109 1.68877 635.083 -89.5877 -44.298 -78.4928 -1163.24 GPRESSAVG: 2820400 523.884 2.07565 -44.6501 -5.50948 629.458 -100.37 -45.831 -69.0254 -1149.79 ENERGY: 2820400 6431.8385 12295.1412 5040.9315 255.0826 -113863.8570 1500.7330 1.1982 0.0000 35306.2270 -53032.7051 309.3312 -88338.9320 -52844.4244 310.0923 -12524.4692 -267.1385 456613.2961 -0.2313 1.1847 SMD 2820500 -13.9096 -8.07679 -22.604 0 0 -77.4731 PRESSURE: 2820500 -12167.4 185.58 247.267 185.58 -12454.2 -141.029 255.835 -123.241 -13582 GPRESSURE: 2820500 422.571 212.108 223.307 51.0818 4.82788 -94.6794 176.947 -200.778 -1242.96 PRESSAVG: 2820500 612.776 49.0519 -103.327 49.0519 507.132 -131.507 -96.6944 -115.521 -1131.38 GPRESSAVG: 2820500 616.575 70.7351 -97.6329 43.2906 514.447 -124.324 -99.0991 -127.213 -1137.04 ENERGY: 2820500 6507.8631 12259.8463 5052.6486 255.7208 -113610.0927 1338.5362 2.1635 0.0000 35129.6034 -53063.7108 307.7837 -88193.3142 -52882.1975 309.7650 -12734.5658 -271.8522 456989.1353 -3.8251 -2.0048 SMD 2820600 -13.7312 -8.43815 -22.4426 0 0 -133.887 PRESSURE: 2820600 -11902 104.306 343.511 104.306 -11699.4 -84.5506 357.138 -71.1385 -13328.3 GPRESSURE: 2820600 742.355 281.247 210.587 348.55 343.039 -145.621 -80.402 -151.091 -1421.82 PRESSAVG: 2820600 707.105 37.0192 -74.5219 37.0192 452.935 -104.746 -64.2802 -89.3227 -1112.3 GPRESSAVG: 2820600 709.833 26.2127 -73.8897 45.0703 446.431 -110.277 -71.0924 -85.8571 -1113.35 ENERGY: 2820600 6584.9270 12325.3894 5058.9092 252.7347 -113778.2865 1451.7200 3.4571 0.0000 35010.7819 -53090.3672 306.7427 -88101.1492 -52917.1955 309.1475 -12309.9030 -112.1420 456179.6004 15.9149 14.3037 SMD 2820700 -13.9013 -8.6598 -22.2383 0 0 -205.205 PRESSURE: 2820700 -11371.5 62.9471 -285.064 62.9471 -11410.1 9.24867 -278.736 12.6617 -13220.7 GPRESSURE: 2820700 909.251 231.809 -289.181 225.083 494.08 77.7102 -421.218 -129.254 -1151.88 PRESSAVG: 2820700 731.198 50.6286 -89.3614 50.6286 540.852 -0.599138 -76.3012 11.7085 -1236.82 GPRESSAVG: 2820700 726.798 59.2572 -99.1517 43.4788 540.962 1.45063 -68.3185 15.9901 -1244.57 ENERGY: 2820700 6392.6623 12310.5095 4961.0277 234.9704 -113576.7062 1284.3451 1.1349 0.0000 35371.3766 -53020.6797 309.9020 -88392.0563 -52826.9347 308.8951 -12000.7307 83.8180 455972.0953 11.7429 7.7309 SMD 2820800 -14.1983 -8.58251 -22.495 0 0 -116.365 PRESSURE: 2820800 -11573.1 400.786 -175.3 400.786 -11236.2 22.2558 -166.653 15.6306 -13159.5 GPRESSURE: 2820800 993.441 217.442 -351.048 142.641 857.191 -39.2636 -286.759 -121.428 -817.518 PRESSAVG: 2820800 577.402 155.352 -30.3949 155.352 552.254 -106.647 -23.2723 -109.817 -1163.36 GPRESSAVG: 2820800 578.459 145.45 -29.7943 154.99 551.543 -111.059 -17.6053 -112.113 -1147.09 ENERGY: 2820800 6501.2968 12230.5244 5005.8449 235.6404 -113872.2053 1611.1356 0.6559 0.0000 35258.9267 -53028.1807 308.9168 -88287.1074 -52839.3222 309.6292 -11989.5828 344.3710 456732.5853 -11.2336 -5.6959 SMD 2820900 -14.6219 -8.29676 -22.4191 0 0 -143.093 PRESSURE: 2820900 -11695.2 734.376 -239.749 734.376 -11205.8 -123.471 -222.9 -129.45 -13081.8 GPRESSURE: 2820900 720.656 349.328 -348.645 318.659 818.358 -134.68 -132.476 -259.658 -1071.95 PRESSAVG: 2820900 678.225 186.66 15.2872 186.66 570.94 -146.828 27.3796 -151.448 -1250.24 GPRESSAVG: 2820900 668.987 185.413 22.1668 183.044 580.381 -155.805 17.2563 -148.704 -1256.31 ENERGY: 2820900 6400.0646 12339.2587 5034.2639 242.6156 -113650.7446 1457.6920 1.6931 0.0000 35218.7242 -52956.4324 308.5646 -88175.1566 -52766.5288 308.8924 -11994.2482 155.6881 458047.6652 -0.3588 -2.3124 SMD 2821000 -14.6522 -7.66748 -22.4755 0 0 -123.86 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2821000 -11187.9 248.418 -42.071 248.418 -11541 -153.012 -33.005 -154.239 -12996.1 GPRESSURE: 2821000 1113.76 126.802 138.896 130.503 640.062 -129.161 -5.82103 -217.007 -661.302 PRESSAVG: 2821000 507.226 178.451 -47.1224 178.451 630.823 -152.492 -32.693 -157.686 -1149.81 GPRESSAVG: 2821000 510.859 181.464 -48.2728 180.569 622.213 -149.72 -32.3165 -155.584 -1153.74 TIMING: 2821000 CPU: 35821.1, 0.0230376/step Wall: 35821.1, 0.0230376/step, 28.4002 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2821000 6431.8691 12351.9837 5069.0937 234.2093 -113907.5559 1658.2932 1.3345 0.0000 35236.5105 -52924.2619 308.7204 -88160.7724 -52744.7737 309.2858 -11908.2879 364.1748 456025.8972 -3.9210 -6.8889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2821000 WRITING COORDINATES TO DCD FILE AT STEP 2821000 WRITING COORDINATES TO RESTART FILE AT STEP 2821000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2821000 FINISHED WRITING RESTART VELOCITIES SMD 2821100 -14.47 -8.24214 -22.3991 0 0 -150.742 PRESSURE: 2821100 -11561.1 322.877 -158.737 322.877 -11777.2 -100.351 -147.733 -105.257 -13495 GPRESSURE: 2821100 654.988 177.14 -77.2428 -120.461 343.902 -290.271 9.65082 -193.722 -1276.93 PRESSAVG: 2821100 589.67 181.722 6.46334 181.722 628.526 -72.4423 16.3241 -74.6439 -1140.31 GPRESSAVG: 2821100 591.798 182.615 7.61032 186.576 636.331 -64.4638 23.7181 -72.813 -1141.4 ENERGY: 2821100 6480.4490 12354.6317 5048.3667 261.2406 -113615.2358 1381.2224 0.9052 0.0000 35104.1832 -52984.2369 307.5610 -88088.4202 -52804.5744 309.5786 -12277.7420 -92.6793 456996.5211 25.9622 28.9089 SMD 2821200 -14.3583 -8.21716 -22.4281 0 0 -141.01 PRESSURE: 2821200 -11507 626.255 65.3068 626.255 -10662.9 -244.19 75.3991 -255.021 -13102.9 GPRESSURE: 2821200 763.201 402.926 11.4816 325.775 1011.68 -175.072 82.2404 -161.707 -1116.45 PRESSAVG: 2821200 537.828 268.613 -49.1203 268.613 655.495 -115.269 -39.0063 -125.121 -1148.5 GPRESSAVG: 2821200 537.75 266.797 -55.8902 268.046 654.486 -122.573 -38.682 -115.292 -1150.8 ENERGY: 2821200 6387.1762 12211.2716 5082.0173 239.6110 -113896.3101 1493.5254 0.9824 0.0000 35477.7551 -53003.9711 310.8340 -88481.7262 -52815.2339 309.9715 -11757.6021 219.4770 455370.0684 14.9410 13.8110 SMD 2821300 -14.046 -9.00663 -22.5511 0 0 -98.6319 PRESSURE: 2821300 -11178 526.014 -146.057 526.014 -10842 -249.114 -131.012 -253.36 -12796.2 GPRESSURE: 2821300 887.37 306.716 -100.828 185.735 1126.51 -249.973 -50.8497 -26.2541 -861.797 PRESSAVG: 2821300 581.942 250.631 145.343 250.631 726.108 -47.8983 158.644 -56.5621 -1317.61 GPRESSAVG: 2821300 579.197 249.837 147.137 258.061 721.55 -44.2324 154.447 -72.7422 -1307.81 ENERGY: 2821300 6423.0172 12281.4887 5035.8268 247.1593 -113713.7684 1585.9118 1.5625 0.0000 35174.6154 -52964.1868 308.1781 -88138.8022 -52778.6463 309.5387 -11605.4079 384.0269 455766.0920 -3.1849 -2.3550 SMD 2821400 -13.9446 -8.97227 -22.5332 0 0 -105.203 PRESSURE: 2821400 -11646.7 750.497 379.916 750.497 -11643.5 -283.224 395.933 -282.77 -13518.6 GPRESSURE: 2821400 556.987 477.204 244.67 409.309 627.522 -107.921 132.058 25.1326 -1270.95 PRESSAVG: 2821400 503.857 173.164 96.5328 173.164 663.363 -62.8131 112.974 -64.9071 -1293.78 GPRESSAVG: 2821400 514.097 172.015 98.308 162.866 672.328 -56.5137 115.82 -55.3135 -1295.15 ENERGY: 2821400 6426.8341 12242.8661 5022.4067 231.4297 -113690.5041 1524.0522 2.3855 0.0000 35255.2741 -52985.2557 308.8848 -88240.5298 -52802.2045 309.2124 -12269.5669 -28.8121 455578.8283 -42.1864 -36.2423 SMD 2821500 -13.8782 -8.85794 -22.8134 0 0 -8.19229 PRESSURE: 2821500 -11575.4 206.836 2.02408 206.836 -10873.4 -66.3299 15.9618 -63.5362 -13577.7 GPRESSURE: 2821500 866.879 9.9805 -145.495 111.427 1176.75 55.8863 43.4692 111.341 -1397.87 PRESSAVG: 2821500 596.064 197.896 79.1998 197.896 721.148 -122.237 93.4906 -120.415 -1217.13 GPRESSAVG: 2821500 593.427 196.983 74.7313 202.807 714.82 -122.957 92.2709 -120.939 -1220.74 ENERGY: 2821500 6363.8037 12275.5080 4984.0185 245.9047 -113504.2329 1464.9723 2.7237 0.0000 35166.5524 -53000.7495 308.1075 -88167.3019 -52812.8621 308.7683 -12008.8156 215.2544 456150.3527 33.3622 29.1708 SMD 2821600 -14.0973 -8.22862 -22.4638 0 0 -130.011 PRESSURE: 2821600 -11947.4 133.748 175.427 133.748 -11075.1 -340.677 183.948 -337.01 -13786.1 GPRESSURE: 2821600 524.671 12.4637 123.007 -138.72 1139.74 -165.301 228.252 8.4557 -1311.01 PRESSAVG: 2821600 514.098 82.0464 95.3991 82.0464 731.016 -85.5155 106.423 -84.3247 -1223.89 GPRESSAVG: 2821600 506.377 89.237 98.9477 78.4459 728.854 -86.8684 105.299 -91.6824 -1218 ENERGY: 2821600 6435.4539 12306.7722 5006.3265 267.0610 -113559.0520 1316.2262 2.0679 0.0000 35281.7041 -52943.4401 309.1163 -88225.1442 -52754.9077 309.9190 -12269.5452 117.7985 456038.7682 7.0737 5.7451 SMD 2821700 -14.5924 -8.21788 -22.6748 0 0 -57.0349 PRESSURE: 2821700 -12028.7 348.084 284.389 348.084 -11506.3 -187.105 297.332 -187.64 -13374.3 GPRESSURE: 2821700 453.079 167.313 195.862 253.708 677.633 -148.822 310.802 -75.3716 -1215.14 PRESSAVG: 2821700 638.62 91.0878 153.909 91.0878 697.611 -200.61 164.022 -201.404 -1311.59 GPRESSAVG: 2821700 639.206 87.5955 154.724 101.359 691.984 -209.079 165.408 -191.75 -1313.42 ENERGY: 2821700 6512.3770 12217.7535 5035.5382 253.8602 -113165.6894 1097.9239 1.3386 0.0000 35047.0548 -52999.8434 307.0605 -88046.8982 -52812.5650 309.1921 -12303.1032 -28.1421 456471.3464 8.2140 5.9247 SMD 2821800 -14.6972 -8.19998 -22.5261 0 0 -109.051 PRESSURE: 2821800 -11487 321.897 527.472 321.897 -11287.7 39.9628 545.017 33.152 -13025.2 GPRESSURE: 2821800 921.089 124.527 332.467 230.743 830.64 127.412 353.856 68.9858 -1008.25 PRESSAVG: 2821800 734.822 38.4648 82.7016 38.4648 608.473 -145.31 98.7066 -146.881 -1294.71 GPRESSAVG: 2821800 739.012 54.6211 89.1995 23.5736 607.55 -132.753 97.1063 -154.561 -1298.69 ENERGY: 2821800 6335.1891 12268.2419 5053.8344 254.8481 -113712.0064 1478.6365 1.9444 0.0000 35268.4155 -53050.8965 308.9999 -88319.3119 -52864.9416 309.0937 -11933.3272 247.8260 455544.1930 16.1938 15.9574 SMD 2821900 -14.686 -7.97781 -22.6377 0 0 -70.6209 PRESSURE: 2821900 -11829.6 -61.8721 404.387 -61.8721 -10938.9 -301.768 419.286 -294.268 -12885.5 GPRESSURE: 2821900 604.24 30.8044 293.848 215.434 884.99 -128.926 157.652 -134.265 -911.689 PRESSAVG: 2821900 633.514 -12.2452 111.607 -12.2452 590.112 -71.6451 130.638 -70.3474 -1204.38 GPRESSAVG: 2821900 635.861 -30.5589 99.1258 -9.96788 593.494 -71.3498 133.692 -64.4996 -1213.12 ENERGY: 2821900 6429.0386 12142.5965 5084.9886 235.2715 -113318.0564 1290.3899 1.8865 0.0000 35080.3128 -53053.5720 307.3519 -88133.8848 -52864.1713 308.5119 -11884.6678 192.5138 457385.6604 6.4166 5.4130 SMD 2822000 -14.4191 -8.14935 -22.7142 0 0 -44.391 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2822000 -11583.3 88.2726 -1.08798 88.2726 -10907.8 119.046 8.73626 130.878 -13174.8 GPRESSURE: 2822000 869.367 111.906 -137.369 240.039 758.157 89.9251 -13.9114 -18.6226 -1113.44 PRESSAVG: 2822000 606.481 26.3022 143.792 26.3022 540.022 -109.17 155.688 -100.416 -1170.79 GPRESSAVG: 2822000 604.907 39.6275 157.652 17.672 541.686 -123.125 159.432 -92.7449 -1154.14 TIMING: 2822000 CPU: 35844.2, 0.0230235/step Wall: 35844.2, 0.0230235/step, 28.3764 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2822000 6361.1001 12203.1449 5003.6265 248.2533 -113491.8470 1287.6137 2.4649 0.0000 35215.1329 -53170.5107 308.5331 -88385.6436 -52983.9838 308.9990 -11888.6361 171.3615 456656.6671 -8.0967 -2.5142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2822000 WRITING COORDINATES TO DCD FILE AT STEP 2822000 WRITING COORDINATES TO RESTART FILE AT STEP 2822000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2822000 FINISHED WRITING RESTART VELOCITIES SMD 2822100 -14.2507 -8.67809 -22.6643 0 0 -62.0744 PRESSURE: 2822100 -11942.8 325.281 19.7007 325.281 -11196.9 -225.643 31.6882 -218.406 -13124.1 GPRESSURE: 2822100 294.174 244.999 165.228 226.206 848.613 -142.511 -18.6929 -101.608 -1124.73 PRESSAVG: 2822100 531.431 90.5366 22.7423 90.5366 617.371 -224.661 36.3416 -216.998 -1171.03 GPRESSAVG: 2822100 537.665 76.4138 15.6005 92.173 620.254 -212.084 33.7467 -228.943 -1185.71 ENERGY: 2822100 6393.9534 12225.2351 5062.8915 254.4990 -113467.5997 1178.4723 2.0110 0.0000 35226.4398 -53124.0977 308.6322 -88350.5375 -52934.3226 308.6433 -12087.9657 6.0201 456982.4497 -7.4081 -9.2626 SMD 2822200 -14.0943 -8.74719 -22.6142 0 0 -79.8425 PRESSURE: 2822200 -11929.2 93.038 -43.9495 93.038 -11961.6 -183.346 -37.5813 -181.243 -13785.3 GPRESSURE: 2822200 253.502 138.204 46.7629 284.916 410.545 -25.4993 207.598 -80.864 -1721.96 PRESSAVG: 2822200 526.603 0.893928 32.5054 0.893928 703.3 -66.3159 40.1874 -61.3908 -1240.6 GPRESSAVG: 2822200 516.899 1.56094 29.7426 5.32872 709.503 -64.7405 37.5162 -61.6358 -1233.26 ENERGY: 2822200 6471.1884 12340.6003 5055.8469 236.9154 -113414.4918 1191.6437 1.9834 0.0000 35083.6781 -53032.6356 307.3814 -88116.3138 -52849.5413 308.6677 -12558.6840 -352.6365 457528.2503 -3.5648 -2.2846 SMD 2822300 -13.9137 -8.5088 -22.3199 0 0 -182.414 PRESSURE: 2822300 -11735.8 225.486 197.222 225.486 -12000.1 -212.107 206.291 -227.014 -13109.8 GPRESSURE: 2822300 490.637 13.4851 152.73 101.205 679.589 -148.377 73.0898 -227.462 -927.98 PRESSAVG: 2822300 719.9 81.2442 106.854 81.2442 574.51 -102.305 114.873 -110.669 -1323.4 GPRESSAVG: 2822300 725.033 93.9356 102.548 89.134 567.898 -107.991 114.168 -116.294 -1321.36 ENERGY: 2822300 6413.1833 12220.2558 4957.3122 241.8294 -113423.4263 1273.9008 1.1273 0.0000 35215.2776 -53100.5400 308.5344 -88315.8176 -52913.8976 308.9098 -12281.9177 80.7487 456866.8071 -9.6624 -9.4759 SMD 2822400 -13.8609 -8.75462 -22.7566 0 0 -31.057 PRESSURE: 2822400 -11019.9 561.851 -84.4881 561.851 -11795.9 -525.991 -76.7547 -533.714 -13568.8 GPRESSURE: 2822400 928.951 609.418 -176.907 403.197 599.723 -324.602 -162.188 -275.858 -1287.15 PRESSAVG: 2822400 614.369 247.582 19.0053 247.582 629.344 -126.275 25.809 -138.453 -1194.14 GPRESSAVG: 2822400 608.967 233.748 20.2801 245.567 631.034 -125.184 20.6634 -136.318 -1203.51 ENERGY: 2822400 6384.5862 12231.3646 4931.9410 237.9047 -113419.1702 1332.6756 1.4421 0.0000 35134.3594 -53164.8966 307.8254 -88299.2560 -52975.0658 308.8203 -12128.1915 80.5079 456446.6723 16.5245 12.1636 SMD 2822500 -13.691 -8.81731 -22.6787 0 0 -58.4558 PRESSURE: 2822500 -11691.6 247.539 77.1 247.539 -11608.3 -267.838 96.3239 -273.595 -13382.2 GPRESSURE: 2822500 625.279 291.895 -81.4603 336.796 616.434 -118.086 51.3887 -160.979 -1213.81 PRESSAVG: 2822500 546.969 230.681 30.05 230.681 635.056 -121.407 41.158 -127.865 -1153.39 GPRESSAVG: 2822500 553.384 236.609 30.3301 230.597 637.53 -125.879 43.412 -122.688 -1146.75 ENERGY: 2822500 6432.6431 12211.8310 5016.7073 249.3999 -113523.6522 1317.3653 2.4911 0.0000 35183.7955 -53109.4189 308.2585 -88293.2144 -52925.5564 309.0852 -12227.3742 9.2997 457018.8346 9.5441 14.7209 SMD 2822600 -13.6243 -8.43148 -22.8713 0 -0 8.10114 PRESSURE: 2822600 -12580.9 -207.6 241.415 -207.6 -11653.9 -189.456 253.695 -188.793 -12946.8 GPRESSURE: 2822600 -146.572 -105.929 -28.4995 -92.1146 173.641 -145.84 48.4891 -259.585 -973.182 PRESSAVG: 2822600 663.726 147.386 183.035 147.386 580.069 -143.973 197.686 -145.597 -1187.14 GPRESSAVG: 2822600 665.255 147.65 187.987 154.364 575.381 -144.472 198.404 -143.291 -1190.96 ENERGY: 2822600 6398.9414 12280.1567 4994.8479 252.7433 -113372.3410 1156.2936 1.3083 0.0000 35099.6755 -53188.3744 307.5215 -88288.0498 -52997.6868 308.6974 -12393.8881 -315.3712 457887.7091 18.8855 16.5591 SMD 2822700 -13.7546 -8.66453 -22.8452 0 0 -1.33368 PRESSURE: 2822700 -11904.6 -56.495 226.512 -56.495 -11851.5 6.9861 230.95 15.5319 -12852.2 GPRESSURE: 2822700 408.42 -11.5205 19.1581 -41.3641 236.99 130.68 102.937 10.907 -932.346 PRESSAVG: 2822700 520.66 156.568 57.3747 156.568 539.692 -199.244 67.4783 -196.868 -1050.1 GPRESSAVG: 2822700 512.602 154.698 57.0307 153.1 546.128 -191.462 71.3922 -209.387 -1057.83 ENERGY: 2822700 6452.1003 12325.8531 5016.2467 227.6624 -113489.5785 1104.9600 1.0092 0.0000 35074.3279 -53287.4189 307.2994 -88361.7467 -53097.5374 307.6151 -12202.7589 -95.6455 456918.2087 3.4170 0.2999 SMD 2822800 -14.0085 -8.5855 -22.6491 0 0 -69.7887 PRESSURE: 2822800 -11898.3 391.851 375.242 391.851 -11643.2 -161.011 380.744 -149.122 -13026.6 GPRESSURE: 2822800 495.292 324.04 276.937 238.063 732.997 -124.344 165.631 -241.306 -1105.78 PRESSAVG: 2822800 595.816 205.172 141.366 205.172 459.103 -122.923 145.168 -112.894 -1116.48 GPRESSAVG: 2822800 602.384 209.16 140.517 196.668 457.794 -122.364 138.51 -109.788 -1111.21 ENERGY: 2822800 6384.6524 12281.8218 5058.0197 225.5874 -113840.8516 1425.4259 1.5019 0.0000 35225.0154 -53238.8271 308.6197 -88463.8425 -53056.0649 307.9061 -12189.3395 40.8371 456317.9588 -20.5205 -17.0108 SMD 2822900 -14.2374 -8.80767 -22.6501 0 0 -69.7744 PRESSURE: 2822900 -12460.7 51.6886 179.882 51.6886 -12189.8 -467.454 185.94 -463.913 -12835.9 GPRESSURE: 2822900 -1.18071 116.11 107.016 62.7488 176.094 -403.25 129.711 -224.606 -1274.94 PRESSAVG: 2822900 484.037 196.556 109.479 196.556 514.183 -34.3748 116.96 -27.1987 -972.589 GPRESSAVG: 2822900 470.909 191.119 107.657 205.809 517.791 -42.7842 125.876 -11.6869 -966.292 ENERGY: 2822900 6433.8903 12014.1066 5037.8077 239.7107 -113836.1481 1318.6311 3.1025 0.0000 35634.1426 -53154.7566 312.2042 -88788.8992 -52960.1039 308.5320 -12495.4716 -366.6770 456923.6891 8.5437 7.4692 SMD 2823000 -13.7379 -8.83662 -22.7453 0 0 -37.0741 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2823000 -11455.4 474.959 335.529 474.959 -11701.9 -24.3466 346.07 -18.5526 -12836.1 GPRESSURE: 2823000 1013.42 337.646 237.28 231.749 346.417 -37.5808 281.49 98.6665 -1067.51 PRESSAVG: 2823000 502.801 160.239 -18.7163 160.239 525.369 -95.9725 -10.2682 -89.8904 -1076.56 GPRESSAVG: 2823000 511.381 160.208 -15.7144 159.351 528.367 -100.031 -8.96936 -92.4776 -1080.76 TIMING: 2823000 CPU: 35867.2, 0.0230342/step Wall: 35867.2, 0.0230342/step, 28.3832 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2823000 6401.8632 12252.2902 4989.3554 229.8102 -113559.9854 1292.2672 2.8578 0.0000 35162.3216 -53229.2198 308.0704 -88391.5413 -53046.5998 308.7859 -11997.7972 97.4429 456237.8947 -16.1307 -13.6709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2823000 WRITING COORDINATES TO DCD FILE AT STEP 2823000 WRITING COORDINATES TO RESTART FILE AT STEP 2823000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2823000 FINISHED WRITING RESTART VELOCITIES SMD 2823100 -13.6609 -8.6839 -22.7744 0 0 -27.3044 PRESSURE: 2823100 -11642.4 41.4552 346.966 41.4552 -12098.7 -310.693 361.842 -298.909 -13418.8 GPRESSURE: 2823100 658.263 -122.555 559.288 -126.27 216.579 -295.234 430.42 -280.643 -1689.56 PRESSAVG: 2823100 546.754 72.6059 72.034 72.6059 532.671 -151.841 85.5972 -141.87 -1129.08 GPRESSAVG: 2823100 556.679 70.4068 68.3065 76.1395 529.954 -143.778 83.3327 -138.107 -1122.34 ENERGY: 2823100 6343.6999 12240.9375 4974.4480 252.0090 -113466.8207 1241.1641 1.9087 0.0000 35064.1084 -53348.5451 307.2099 -88412.6534 -53157.2919 307.6750 -12386.6300 -271.5720 456950.1486 -16.5529 -11.9024 SMD 2823200 -13.6389 -8.84201 -22.869 0 -0 5.19619 PRESSURE: 2823200 -11506.6 171.47 234.625 171.47 -11781.6 48.4992 228.268 63.8869 -12889.7 GPRESSURE: 2823200 922.086 120.021 244.86 15.5986 702.009 16.2665 235.039 11.9141 -876.369 PRESSAVG: 2823200 718.984 130.762 61.4995 130.762 298.843 0.326877 65.8308 13.232 -1044.35 GPRESSAVG: 2823200 702.692 134.449 66.8416 128.639 301.592 4.46312 74.9045 -0.411535 -1043.84 ENERGY: 2823200 6289.6571 12306.5757 5013.7629 239.2833 -113706.7569 1458.6609 1.4988 0.0000 35083.5275 -53313.7907 307.3800 -88397.3182 -53126.5446 307.8130 -12059.3101 249.2421 456374.0795 -8.8404 -13.1840 LDB: ============= START OF LOAD BALANCING ============== 35879.4 LDB: ============== END OF LOAD BALANCING =============== 35879.4 SMD 2823300 -13.6961 -8.44455 -22.7762 0 0 -27.3765 PRESSURE: 2823300 -12224.8 -125.424 -383.695 -125.424 -12223.8 -86.7565 -383.534 -75.1604 -13312.1 GPRESSURE: 2823300 184.835 -53.4293 -270.551 -58.2249 170.598 214.731 -236.349 -50.8142 -1042.64 PRESSAVG: 2823300 671.884 53.6478 -47.5427 53.6478 449.941 10.7072 -49.9776 25.3135 -1076.38 GPRESSAVG: 2823300 670.604 56.6593 -51.9518 56.801 448.892 5.42309 -54.5751 32.8604 -1084.04 ENERGY: 2823300 6465.4985 12274.9386 4967.6122 236.8286 -113689.8077 1345.9501 0.8357 0.0000 35006.6321 -53391.5118 306.7063 -88398.1439 -53206.3152 307.7952 -12586.8877 -229.0680 456555.8338 15.1479 11.8193 LDB: ============= START OF LOAD BALANCING ============== 35881.8 LDB: TIME 35881.8 LOAD: AVG 1.50842 MAX 1.54877 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22429 LDB: TIME 35881.8 LOAD: AVG 1.50842 MAX 1.54877 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22429 LDB: ============== END OF LOAD BALANCING =============== 35881.8 SMD 2823400 -13.9237 -8.51427 -23.0746 0 -0 75.9294 PRESSURE: 2823400 -11474.4 -75.2487 194.499 -75.2487 -11740.7 -206.647 195.805 -193.571 -12583.4 GPRESSURE: 2823400 610.769 -17.4475 303.057 -68.0168 473.268 52.1668 221.183 -32.3731 -874.457 PRESSAVG: 2823400 669.949 59.6557 -42.5724 59.6557 424.648 -102.049 -42.6215 -88.2021 -1123.16 GPRESSAVG: 2823400 680.831 67.1649 -43.8975 57.1897 424.379 -93.2335 -48.2064 -98.7075 -1128.1 ENERGY: 2823400 6324.0999 12215.4480 4990.8583 246.9052 -113740.2098 1289.6487 0.5945 0.0000 35331.5590 -53341.0962 309.5531 -88672.6552 -53158.3096 307.8337 -11932.8504 69.8598 455514.1076 -9.5196 -7.6316 SMD 2823500 -14.0344 -8.6139 -22.8122 0 0 -15.5694 PRESSURE: 2823500 -11569 -98.3447 43.9552 -98.3447 -11159.7 -497.891 39.6023 -491.666 -13553.4 GPRESSURE: 2823500 707.085 28.1417 104.907 26.7617 1020.31 -276.772 -39.3588 -330.125 -1568.79 PRESSAVG: 2823500 765.769 81.8568 -74.7391 81.8568 444.873 -44.6272 -75.2947 -33.7732 -1144.62 GPRESSAVG: 2823500 755.151 71.8459 -70.1589 87.4858 452.51 -46.1661 -82.6555 -16.0811 -1146.88 ENERGY: 2823500 6411.0720 12261.3511 4954.3602 251.6478 -113522.3921 1246.5752 0.6422 0.0000 35074.8105 -53321.9331 307.3037 -88396.7436 -53131.2651 308.1245 -12094.0401 52.8679 455769.1317 22.0085 20.2609 SMD 2823600 -14.2498 -8.79626 -22.643 0 0 -74.6934 PRESSURE: 2823600 -11745.9 -104.713 22.5744 -104.713 -12408.6 -180.35 27.1363 -168.878 -13782.2 GPRESSURE: 2823600 321.175 -178.378 -19.3423 -18.1761 376.894 -62.564 44.7685 -127.229 -1495.16 PRESSAVG: 2823600 564.57 67.0946 -148.278 67.0946 537.584 -62.0369 -147.406 -51.2327 -1161.19 GPRESSAVG: 2823600 577.271 70.8555 -141.849 47.9518 526.76 -67.2171 -138.228 -60.4379 -1153.02 ENERGY: 2823600 6401.9309 12223.1308 4981.6989 242.2661 -113564.2775 1177.7219 1.2368 0.0000 35283.1486 -53253.1435 309.1290 -88536.2921 -53067.2185 308.3859 -12645.5615 -265.6985 456476.8979 -19.6777 -16.3304 SMD 2823700 -14.4588 -8.94538 -22.8924 0 -0 11.606 PRESSURE: 2823700 -11800.4 59.9093 -80.6908 59.9093 -11844.8 -181.319 -76.2454 -165.254 -13109.1 GPRESSURE: 2823700 245.113 22.1566 -101.091 304.023 357.843 -45.511 -3.89781 -50.5839 -1178.75 PRESSAVG: 2823700 650.368 90.3243 -18.6386 90.3243 471.532 -36.7684 -14.8352 -26.0579 -1039.37 GPRESSAVG: 2823700 646.76 89.4747 -29.6109 96.8064 458.159 -36.1633 -12.7187 -25.8989 -1031.81 ENERGY: 2823700 6330.3867 12241.5528 5041.7387 250.2799 -113409.1376 1135.6945 1.4009 0.0000 35139.0332 -53269.0509 307.8664 -88408.0841 -53072.0634 308.5205 -12251.4629 -191.9313 456933.5461 27.5089 24.3698 SMD 2823800 -14.1923 -8.97241 -22.5056 0 0 -123.109 PRESSURE: 2823800 -11822.8 120.341 -58.6934 120.341 -11343.2 22.1337 -52.6093 41.0272 -13465.1 GPRESSURE: 2823800 540.677 53.9069 131.901 35.1504 852.033 73.13 -19.0474 35.0337 -1184.72 PRESSAVG: 2823800 555.707 22.4149 -33.8965 22.4149 414.008 -51.2469 -29.3323 -32.7606 -969.659 GPRESSAVG: 2823800 557.886 15.4759 -32.2308 26.0423 424.703 -58.0848 -29.7776 -26.6769 -980.094 ENERGY: 2823800 6363.9722 12390.0081 4979.8968 234.8874 -113792.3085 1300.6694 2.0756 0.0000 35276.6635 -53244.1355 309.0722 -88520.7991 -53057.1005 308.6809 -12210.3693 69.3316 456853.6895 0.0186 0.8316 SMD 2823900 -13.8172 -8.72083 -23.0349 0 -0 60.4098 PRESSURE: 2823900 -12235 212.638 -294.045 212.638 -11668.8 -156.594 -293.328 -145.657 -13535 GPRESSURE: 2823900 484.019 -12.0791 -259.748 3.56708 432.1 -227.148 -322.968 -64.5964 -1165.5 PRESSAVG: 2823900 538.733 40.9322 -1.48408 40.9322 562.707 -41.6414 2.85293 -29.8117 -1155.27 GPRESSAVG: 2823900 540.127 42.244 3.24291 37.6093 558.564 -35.0747 -0.150918 -26.615 -1151.04 ENERGY: 2823900 6482.6794 12283.6646 5097.9293 239.7005 -113734.5781 1451.8071 0.6281 0.0000 34872.2979 -53305.8711 305.5294 -88178.1691 -53116.4947 307.6515 -12479.5841 -83.1272 457088.6192 -17.9433 -17.4505 SMD 2824000 -13.2741 -8.89028 -22.882 0 -0 6.95127 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2824000 -12167.8 132.238 128.214 132.238 -11558.3 397.985 126.903 400.87 -13124.9 GPRESSURE: 2824000 372.476 7.62991 33.4992 -45.0239 249.815 225.675 92.5286 181.634 -1141.08 PRESSAVG: 2824000 539.141 -93.1614 -30.6428 -93.1614 524.705 -38.3996 -31.3212 -29.6293 -1023.13 GPRESSAVG: 2824000 528.063 -101.082 -29.1481 -89.0625 520.129 -35.6767 -20.7147 -41.0515 -1019.77 TIMING: 2824000 CPU: 35890.3, 0.0230849/step Wall: 35890.3, 0.0230849/step, 28.4393 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2824000 6400.9246 12269.3019 5018.4536 252.9777 -113387.8895 1034.6414 0.9596 0.0000 35127.0096 -53283.6212 307.7610 -88410.6308 -53092.4154 307.6423 -12283.6625 -172.9282 456765.6552 13.5734 9.4748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2824000 WRITING COORDINATES TO DCD FILE AT STEP 2824000 WRITING COORDINATES TO RESTART FILE AT STEP 2824000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2824000 FINISHED WRITING RESTART VELOCITIES SMD 2824100 -13.3633 -9.15186 -22.9316 0 -0 23.8235 PRESSURE: 2824100 -12024.4 128.992 -83.4814 128.992 -11547.2 -200.463 -89.1018 -192.922 -13582.2 GPRESSURE: 2824100 460.057 35.2113 100.787 0.605099 494.54 -188.359 28.5928 -18.3635 -1191.2 PRESSAVG: 2824100 535.625 -40.2077 -62.9665 -40.2077 506.559 11.1716 -65.9163 16.4719 -1056.75 GPRESSAVG: 2824100 543.36 -29.3311 -73.288 -43.6807 514.126 -0.394379 -59.3232 17.8338 -1062.81 ENERGY: 2824100 6424.7585 12216.3932 5006.8109 246.2636 -113701.8337 1266.7307 0.5930 0.0000 35255.5137 -53284.7701 308.8869 -88540.2837 -53087.8217 308.8443 -12384.6102 -78.8680 456086.0296 -4.8558 -1.7738 SMD 2824200 -13.464 -9.10462 -23.2049 0 -0 118.44 PRESSURE: 2824200 -11538.9 243.028 -465.403 243.028 -11186.5 83.2422 -475.401 89.1818 -13452.3 GPRESSURE: 2824200 789.227 40.628 -275.375 87.8276 642.758 61.5081 -104.961 26.3843 -1260.05 PRESSAVG: 2824200 494.914 6.00132 -99.4077 6.00132 522.176 -12.6229 -108.645 -6.67881 -1085.04 GPRESSAVG: 2824200 497.656 8.57632 -93.2586 16.8859 526.88 -11.6129 -115.366 -5.69682 -1088.81 ENERGY: 2824200 6375.8986 12283.2099 5061.1760 253.1172 -113495.8255 1187.3940 1.0820 0.0000 35174.7675 -53159.1803 308.1794 -88333.9478 -52968.2505 309.3001 -12059.2462 57.3102 455826.2701 -22.6508 -21.4253 SMD 2824300 -13.6557 -8.81118 -23.261 0 -0 137.561 PRESSURE: 2824300 -11837.1 -327.549 133.533 -327.549 -11085.3 3.79697 120.348 13.6554 -13162.1 GPRESSURE: 2824300 408.791 -387.466 15.861 -408.989 750.615 -64.5107 297.438 -57.5482 -1138.07 PRESSAVG: 2824300 567.455 -61.9236 -1.94828 -61.9236 601.815 19.5355 -16.2 27.8719 -1102.29 GPRESSAVG: 2824300 560.521 -50.7972 -11.2298 -70.745 601.933 28.436 -23.8096 18.7471 -1094.76 ENERGY: 2824300 6446.7807 12245.1310 5022.1941 239.3499 -113650.6092 1190.2643 1.1765 0.0000 35320.3104 -53185.4024 309.4546 -88505.7128 -53000.9076 308.5571 -12028.1815 7.1138 455260.5507 22.3256 22.5650 SMD 2824400 -13.7411 -9.0947 -22.487 0 0 -131.672 PRESSURE: 2824400 -12202.5 -195.696 9.05141 -195.696 -12016.5 111.419 -2.22437 119.65 -13697.3 GPRESSURE: 2824400 127.775 -124.18 14.075 -90.0456 370.559 -25.7644 -42.961 64.56 -1773.81 PRESSAVG: 2824400 542.181 35.2573 -25.0426 35.2573 608.349 -114.246 -38.6571 -104.885 -1157.04 GPRESSAVG: 2824400 552.045 16.5537 -22.5183 40.7884 609.279 -117.999 -39.2374 -88.9487 -1160.94 ENERGY: 2824400 6500.2642 12281.3714 5093.8255 245.2574 -113260.6601 1027.0338 1.6447 0.0000 34912.7579 -53198.5052 305.8839 -88111.2631 -53013.8443 309.8678 -12638.7692 -425.1598 456751.8469 -2.1711 0.1295 SMD 2824500 -13.5011 -8.78342 -22.5595 0 0 -106.831 PRESSURE: 2824500 -11642.7 -90.8205 -14.416 -90.8205 -12273.1 530.742 -17.3773 538.681 -13194.5 GPRESSURE: 2824500 721.682 -88.6426 -17.8562 -64.0512 187.045 43.6138 121.006 189.187 -1125.64 PRESSAVG: 2824500 665.665 -52.089 82.0356 -52.089 515.35 74.6491 71.8945 81.3661 -1173.58 GPRESSAVG: 2824500 666.918 -50.0627 82.2934 -55.0096 519.561 75.7288 71.6872 75.1618 -1171.37 ENERGY: 2824500 6368.3753 12314.7661 5025.1556 242.7392 -113595.6095 1303.6155 1.0397 0.0000 35232.1316 -53107.7864 308.6820 -88339.9180 -52917.3223 308.3547 -12370.0782 -72.3032 455377.8253 2.4790 5.0378 SMD 2824600 -13.4352 -8.9241 -22.8486 0 0 -6.73032 PRESSURE: 2824600 -11488.9 -311.274 -185.345 -311.274 -11826.6 -192.319 -190.789 -185.685 -12777.2 GPRESSURE: 2824600 873.159 -176.281 -29.1516 -285.743 544.425 -55.0005 126.585 61.3281 -593.486 PRESSAVG: 2824600 645.199 -25.0277 -17.8116 -25.0277 556.961 -72.4309 -19.7714 -64.0046 -1141.2 GPRESSAVG: 2824600 642.226 -17.7401 -11.9794 -26.5276 553.863 -73.5326 -14.0217 -58.5556 -1137.8 ENERGY: 2824600 6361.5620 12359.6622 5009.3946 247.0627 -113790.2464 1358.1311 0.8164 0.0000 35333.7180 -53119.8992 309.5721 -88453.6173 -52931.2776 309.4493 -12030.8948 274.6991 455406.2913 20.3184 19.4288 SMD 2824700 -13.8072 -8.93013 -22.9073 0 -0 13.298 PRESSURE: 2824700 -11727.9 215.048 22.4675 215.048 -12675.2 -77.4217 17.1132 -62.0014 -13103.8 GPRESSURE: 2824700 598.079 75.6572 165.871 51.8265 284.08 -33.9603 68.7214 161.537 -861.78 PRESSAVG: 2824700 716.359 19.4691 1.9414 19.4691 407.975 51.4238 -3.43674 62.7123 -1153.88 GPRESSAVG: 2824700 708.24 8.21135 -3.17153 26.3531 410.103 50.1604 -13.1451 59.7151 -1148.6 ENERGY: 2824700 6455.7297 12229.9071 5009.7901 271.3281 -113638.8068 1393.3749 1.0560 0.0000 35177.8001 -53099.8210 308.2060 -88277.6211 -52912.6741 308.9699 -12502.2961 6.7931 455081.5520 -9.8479 -10.0842 SMD 2824800 -14.0519 -8.98103 -23.0142 0 -0 50.0786 PRESSURE: 2824800 -11113.1 -114.434 9.16564 -114.434 -12434.4 -12.9438 10.2343 -7.63295 -13076 GPRESSURE: 2824800 860.336 -0.714605 -3.71686 -97.6594 166.752 133.588 -127.734 30.5584 -1095.31 PRESSAVG: 2824800 786.519 10.1924 -38.2032 10.1924 362.739 19.3373 -41.3846 30.7161 -1097.92 GPRESSAVG: 2824800 778.245 10.7976 -35.7167 -0.578043 370.237 22.4088 -41.4068 20.0155 -1106.84 ENERGY: 2824800 6369.5655 12304.6080 5034.6536 228.6737 -113242.9317 905.8151 0.5030 0.0000 35244.7721 -53154.3406 308.7928 -88399.1127 -52960.8709 308.5745 -12207.8397 -22.7395 456228.7214 17.1112 13.8813 SMD 2824900 -13.7156 -8.90868 -22.8326 0 0 -13.3352 PRESSURE: 2824900 -11263.2 382.556 -175.688 382.556 -12621.2 128.635 -176.618 128.459 -13400.3 GPRESSURE: 2824900 810.924 266.455 -157.653 102.511 10.3459 96.87 -123.838 267.93 -1283.07 PRESSAVG: 2824900 723.303 -17.5165 -91.2377 -17.5165 448.129 -48.5431 -89.8558 -45.3392 -1101.6 GPRESSAVG: 2824900 730.897 -10.1753 -84.3931 -10.734 434.97 -51.5364 -90.7873 -47.0462 -1101.77 ENERGY: 2824900 6483.9089 12187.7620 5028.6132 258.5779 -113670.8280 1255.7574 1.1499 0.0000 35311.8614 -53143.1973 309.3806 -88455.0587 -52962.0391 309.0385 -12428.2262 -153.9318 455319.0169 23.2769 21.3651 SMD 2825000 -13.5888 -8.51266 -22.7139 0 0 -54.9378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2825000 -11486.7 273.805 225.679 273.805 -12287.3 142.576 227.498 142.527 -12483.5 GPRESSURE: 2825000 883.899 76.7269 125.249 212.079 344.52 54.1144 303.618 64.9976 -571.746 PRESSAVG: 2825000 743.474 102.459 -32.2829 102.459 345.949 32.0523 -31.8383 32.9855 -1115.16 GPRESSAVG: 2825000 742.558 96.7301 -38.4107 94.1183 341.087 23.436 -31.3548 46.012 -1110.04 TIMING: 2825000 CPU: 35913.4, 0.0231405/step Wall: 35913.4, 0.0231405/step, 28.5013 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2825000 6467.8242 12035.5261 5072.8604 247.8315 -113097.6055 973.6160 0.9960 0.0000 35034.5605 -53264.3908 306.9510 -88298.9513 -53083.4429 309.2330 -12085.8516 218.8911 455572.9271 -8.5781 -8.7976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2825000 WRITING COORDINATES TO DCD FILE AT STEP 2825000 WRITING COORDINATES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART VELOCITIES SMD 2825100 -13.4768 -8.67921 -22.7892 0 0 -29.1091 PRESSURE: 2825100 -11479.5 -17.9802 25.0398 -17.9802 -12263.6 130.458 22.0332 141.503 -13243.4 GPRESSURE: 2825100 635.162 -166.558 -202.18 -59.5926 168.383 155.725 -12.8542 193.208 -1387.96 PRESSAVG: 2825100 667.506 -27.5632 27.5045 -27.5632 222.112 -47.3065 27.0621 -45.5491 -951.484 GPRESSAVG: 2825100 660.522 -19.2508 30.5165 -31.6896 231.791 -39.7171 28.8826 -51.785 -955.894 ENERGY: 2825100 6358.9839 12207.2693 5061.0153 259.3163 -113544.7302 1201.9391 0.7387 0.0000 35145.2685 -53310.1991 307.9210 -88455.4676 -53118.2818 307.4504 -12328.8343 -194.8045 456180.6856 -20.6222 -21.1938 SMD 2825200 -13.8128 -8.44423 -22.7785 0 0 -33.1768 PRESSURE: 2825200 -11079.4 -204.971 -11.7633 -204.971 -11880.3 -150.197 -11.0262 -140.776 -12742.5 GPRESSURE: 2825200 750.571 -13.9997 -3.29677 -52.1273 427.055 -162.483 108.294 -19.9157 -967.852 PRESSAVG: 2825200 699.006 -18.6692 0.673213 -18.6692 254.228 64.2276 -1.3206 76.4402 -927.007 GPRESSAVG: 2825200 706.06 -15.7559 -6.42681 -5.28799 257.745 76.2051 7.87992 78.2044 -935.884 ENERGY: 2825200 6368.1123 12310.4819 4996.2952 227.5085 -113453.5572 1162.4008 0.7441 0.0000 35097.0764 -53290.9379 307.4988 -88388.0143 -53104.7536 307.4613 -11900.7113 69.9249 456054.5398 8.7422 9.3067 SMD 2825300 -13.6469 -8.10746 -22.587 0 0 -100.04 PRESSURE: 2825300 -11043.6 -71.2739 -86.2093 -71.2739 -12103 113.23 -79.5782 115.799 -12708.7 GPRESSURE: 2825300 1029.95 94.3466 -352.053 77.3224 308.727 165.306 -51.5728 238.161 -773.946 PRESSAVG: 2825300 676.895 90.2421 9.45096 90.2421 299.429 28.6954 12.9658 36.6209 -1033.68 GPRESSAVG: 2825300 673.699 88.9008 14.1868 87.2284 297.041 25.3006 0.386208 35.9468 -1024.83 ENERGY: 2825300 6381.7536 12097.2398 5044.8989 241.8199 -113606.4645 1277.4292 0.5421 0.0000 35241.1276 -53321.6535 308.7608 -88562.7811 -53134.1543 308.0891 -11951.7925 188.2434 455814.4513 -19.1195 -18.0285 SMD 2825400 -13.9768 -8.14691 -22.4819 0 0 -136.898 PRESSURE: 2825400 -11242.2 14.291 139.015 14.291 -12372 205.012 148.864 213.008 -13289.1 GPRESSURE: 2825400 993.166 22.1157 44.6333 -56.9191 222.641 366.234 197.027 315.208 -1182.15 PRESSAVG: 2825400 754.672 9.76663 57.9889 9.76663 224.78 107.92 68.0869 111.097 -952.597 GPRESSAVG: 2825400 757.987 4.28175 68.1388 5.35205 231.237 99.3701 61.8763 103.698 -950.516 ENERGY: 2825400 6474.7986 12187.8593 5039.1130 241.8359 -113624.5532 1255.8027 0.7853 0.0000 35149.4685 -53274.8899 307.9578 -88424.3583 -53093.9565 307.6636 -12301.0987 11.2194 455061.3312 8.9520 12.9031 SMD 2825500 -14.4594 -8.10348 -22.6008 0 0 -95.952 PRESSURE: 2825500 -11825 -78.1505 140.271 -78.1505 -11660.5 6.94342 143.888 7.69321 -13533.2 GPRESSURE: 2825500 506.057 76.869 186.653 -24.3229 361.272 89.1877 -35.3951 58.0456 -1241.74 PRESSAVG: 2825500 694.999 61.9303 45.5097 61.9303 350.085 4.95283 49.6066 7.57012 -1005.25 GPRESSAVG: 2825500 698.304 55.0622 39.4027 67.8047 338.684 -4.11329 59.7157 14.3917 -1003.95 ENERGY: 2825500 6360.2200 12222.2735 5019.3802 256.7644 -113324.4909 1131.4824 0.4248 0.0000 35096.9559 -53236.9896 307.4977 -88333.9455 -53054.3271 307.9300 -12339.5711 -124.8049 455870.5604 13.2784 11.0135 SMD 2825600 -14.4937 -8.0725 -22.4649 0 0 -143.501 PRESSURE: 2825600 -11060.9 -6.84851 -60.4436 -6.84851 -11778.3 269.519 -50.4729 280.82 -12968.4 GPRESSURE: 2825600 1138.78 39.1344 -49.911 31.1648 386.836 137.527 102.442 165.322 -966.465 PRESSAVG: 2825600 704.676 57.2468 62.3775 57.2468 394.191 22.3977 70.7131 27.3305 -1035.81 GPRESSAVG: 2825600 702.333 74.1507 58.0392 51.2311 394.577 32.8342 69.2849 21.9478 -1034.52 ENERGY: 2825600 6330.7976 12287.8012 4981.9559 243.4036 -113261.3829 1136.9139 0.9508 0.0000 35104.8676 -53174.6924 307.5670 -88279.5599 -52989.9241 307.7775 -11935.8852 186.3827 455533.8839 21.0195 20.7963 SMD 2825700 -14.5409 -8.16145 -22.5788 0 0 -104.284 PRESSURE: 2825700 -11503.1 -276.342 -414.629 -276.342 -11335.9 168.164 -410.801 172.94 -12870.6 GPRESSURE: 2825700 1045.23 -320.222 -318.384 -75.927 969.023 0.305893 -387.862 -19.0568 -861.981 PRESSAVG: 2825700 721.492 -21.247 -19.9935 -21.247 463.911 85.694 -13.0593 92.3491 -1192.79 GPRESSAVG: 2825700 723.35 -31.8142 -17.5821 -14.1855 478.05 86.6155 -8.53253 100.324 -1206.12 ENERGY: 2825700 6410.9366 12259.2777 4986.5004 248.9540 -113568.3962 1354.5051 1.6571 0.0000 35176.6873 -53129.8778 308.1963 -88306.5651 -52945.5139 308.8795 -11903.1990 384.0896 455511.3911 -2.4633 -1.5742 SMD 2825800 -14.417 -8.31412 -22.9295 0 -0 17.1956 PRESSURE: 2825800 -11068.3 -243.415 -187.336 -243.415 -11384.1 217.117 -189.53 226.57 -12723 GPRESSURE: 2825800 1424.81 -69.8779 -288.543 -266.933 1031.75 -4.58712 -146.505 166.611 -674.636 PRESSAVG: 2825800 698.278 77.0059 -45.5479 77.0059 493.421 64.39 -45.8727 74.1183 -1149.33 GPRESSAVG: 2825800 701.772 79.9584 -41.7666 67.0149 488.466 68.2574 -53.0893 71.7885 -1143.45 ENERGY: 2825800 6406.7788 12273.7000 5011.6806 252.1836 -113675.4682 1502.3639 1.6607 0.0000 35061.3998 -53165.7008 307.1862 -88227.1006 -52987.2557 309.2765 -11725.1672 593.9756 455083.1108 14.1221 15.5970 SMD 2825900 -13.9514 -8.50725 -23.0948 0 -0 74.2689 PRESSURE: 2825900 -11898 219.027 -74.7714 219.027 -12251.8 95.9127 -74.202 102.676 -13556.2 GPRESSURE: 2825900 375.102 152.317 -206.762 209.913 35.4471 -165.387 -130.788 173.837 -1590.2 PRESSAVG: 2825900 655.486 64.2876 -128.683 64.2876 527.554 32.0371 -130.25 43.3356 -1162.84 GPRESSAVG: 2825900 642.327 45.4825 -140.554 70.0598 524.561 32.1323 -123.811 42.7604 -1163.11 ENERGY: 2825900 6398.7448 12243.9795 5018.8340 264.0497 -113231.4787 1112.7171 0.5342 0.0000 35047.6870 -53144.9323 307.0660 -88192.6193 -52963.9637 309.0086 -12568.6885 -393.2172 456676.5236 6.7331 1.2595 SMD 2826000 -13.7959 -8.36806 -23.3597 0 -0 165.963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2826000 -12111.6 -179.109 -303.23 -179.109 -11524.2 171.646 -303.15 183.738 -13379.3 GPRESSURE: 2826000 485.169 -66.4352 -131.126 -159.28 652.668 19.7445 -91.6178 340.027 -1248.75 PRESSAVG: 2826000 687.376 9.03606 -91.9209 9.03606 506.555 23.558 -90.6355 30.2465 -1229.6 GPRESSAVG: 2826000 702.305 26.8641 -83.3646 4.81097 512.022 26.8941 -97.919 29.3444 -1229.54 TIMING: 2826000 CPU: 35936.4, 0.0230163/step Wall: 35936.4, 0.0230163/step, 28.342 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2826000 6375.9276 12185.0029 5031.4049 233.4326 -113721.8758 1566.3288 0.7429 0.0000 35162.6194 -53166.4169 308.0730 -88329.0363 -52979.0227 308.7568 -12338.3631 -36.9703 456559.9909 -11.8887 -5.0698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2826000 WRITING COORDINATES TO DCD FILE AT STEP 2826000 WRITING COORDINATES TO RESTART FILE AT STEP 2826000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2826000 FINISHED WRITING RESTART VELOCITIES SMD 2826100 -14.0464 -8.92158 -23.2052 0 -0 111.921 PRESSURE: 2826100 -11808.4 18.3906 188.863 18.3906 -12009.6 -214.373 190.4 -200.083 -13992.2 GPRESSURE: 2826100 368.023 189.605 141.393 -27.9016 115.937 -72.6556 133.1 31.7911 -1812.87 PRESSAVG: 2826100 656.689 -0.3014 -68.7137 -0.3014 478.063 25.3741 -68.3962 39.0842 -1120.1 GPRESSAVG: 2826100 656.52 8.11944 -65.5819 1.0402 466.598 19.3216 -56.4231 43.5858 -1114.57 ENERGY: 2826100 6461.6976 12296.0502 5017.4608 244.9866 -113495.5778 1167.7239 0.8905 0.0000 35153.5069 -53153.2611 307.9932 -88306.7680 -52971.3607 309.0981 -12603.4188 -442.9713 457087.7769 4.8852 2.8502 SMD 2826200 -14.0509 -8.7033 -22.852 0 0 -11.1005 PRESSURE: 2826200 -11566.1 123.186 -123.424 123.186 -11879.8 -141.775 -117.709 -140.95 -13082.2 GPRESSURE: 2826200 797.665 103.732 -283.629 12.7181 652.276 -36.8925 -49.948 148.851 -798.715 PRESSAVG: 2826200 706.151 54.7469 -83.3906 54.7469 389.225 -6.27152 -81.2542 2.48969 -1069.81 GPRESSAVG: 2826200 692.954 47.6778 -81.9447 60.895 401.37 -10.1504 -92.9357 6.53492 -1068.7 ENERGY: 2826200 6397.7809 12151.7955 4983.0385 252.3413 -113626.2145 1599.4759 1.0065 0.0000 35103.5558 -53137.2201 307.5555 -88240.7759 -52956.5574 308.7723 -12176.0291 217.0754 456223.3432 8.5228 8.5415 SMD 2826300 -14.1168 -8.35741 -22.7068 0 0 -61.912 PRESSURE: 2826300 -11623.5 -28.0555 -235.273 -28.0555 -11747.5 43.5453 -226.443 42.8152 -13228.1 GPRESSURE: 2826300 606.356 -158.467 -107.723 -239.284 627.497 60.3263 -129.976 187.728 -949.553 PRESSAVG: 2826300 602.776 16.6571 -45.3957 16.6571 459.409 -66.0513 -36.1506 -64.411 -1056.63 GPRESSAVG: 2826300 604.332 15.0909 -43.4114 13.309 453.175 -65.0625 -32.8311 -71.5125 -1057.39 ENERGY: 2826300 6330.5850 12258.5116 5017.1474 238.5091 -113746.0215 1565.7304 0.7824 0.0000 35174.9931 -53159.7625 308.1814 -88334.7556 -52969.8050 308.2684 -12199.6847 94.7666 457261.7502 1.8532 0.0389 SMD 2826400 -14.5395 -7.95753 -22.8399 0 0 -16.0138 PRESSURE: 2826400 -12505.2 -170.282 99.6744 -170.282 -12477 -109.831 103.378 -103.891 -14036.6 GPRESSURE: 2826400 -248.175 -277.575 240.087 -48.584 -304.938 -64.6866 278.821 -42.7398 -1958.56 PRESSAVG: 2826400 613.234 -29.5558 5.43006 -29.5558 433.743 -24.4682 11.6048 -25.3107 -1052.29 GPRESSAVG: 2826400 616.177 -35.1593 -3.04855 -33.6388 427.25 -15.2954 23.4283 -29.3272 -1057.76 ENERGY: 2826400 6464.9535 12178.5344 5021.4955 245.2671 -113534.0226 1281.5445 0.6732 0.0000 35170.5529 -53171.0014 308.1425 -88341.5543 -52987.8560 308.6487 -13006.2699 -837.2257 458109.4206 -1.7703 -4.7764 SMD 2826500 -14.9445 -7.87234 -22.5957 0 0 -101.206 PRESSURE: 2826500 -11378.2 23.8141 248.86 23.8141 -12014 152.476 259.721 173.3 -12901 GPRESSURE: 2826500 828.33 -56.0861 183.567 22.0541 443.816 102.828 226.269 94.079 -840.488 PRESSAVG: 2826500 646.068 34.7219 63.9718 34.7219 510.053 112.131 69.7452 123.721 -1037.3 GPRESSAVG: 2826500 639.894 43.0274 68.6208 39.1234 509.493 104.281 59.9886 129.951 -1039.78 ENERGY: 2826500 6395.0000 12292.3917 5025.4312 249.5475 -113558.9850 1357.2463 1.9110 0.0000 35118.3290 -53119.1283 307.6850 -88237.4573 -52930.0075 308.8122 -12097.7250 143.8859 457048.6600 39.6078 36.5358 SMD 2826600 -15.0219 -7.7669 -22.6154 0 0 -94.6966 PRESSURE: 2826600 -11523.2 -344.274 432.8 -344.274 -11524.7 -146.85 437.158 -128.874 -13301.8 GPRESSURE: 2826600 497.717 -205.434 214.641 -189.633 589.376 -180.138 216.988 -89.2817 -1305.4 PRESSAVG: 2826600 536.992 -88.9393 36.3639 -88.9393 433.91 73.7563 45.7903 93.9309 -1052.45 GPRESSAVG: 2826600 536.07 -92.8371 28.7944 -84.8162 436.967 71.4863 47.8497 91.2865 -1052.35 ENERGY: 2826600 6399.7606 12125.7488 4997.2598 232.2586 -113440.1546 1446.1278 0.8967 0.0000 35080.5426 -53157.5596 307.3539 -88238.1022 -52968.3387 307.6503 -12116.5884 -72.7698 456586.2227 -27.1813 -26.4384 SMD 2826700 -15.0263 -7.70714 -22.4847 0 0 -140.44 PRESSURE: 2826700 -10860.5 -69.5385 233.124 -69.5385 -11596.3 535.257 236.875 542.825 -12798.1 GPRESSURE: 2826700 1084.52 -39.9557 0.253599 68.058 764.989 324.029 -74.5474 465.668 -838.687 PRESSAVG: 2826700 760.431 -59.3675 138.03 -59.3675 402.009 64.8032 143.427 76.9134 -1135.97 GPRESSAVG: 2826700 755.948 -57.8883 141.442 -59.1802 396.837 68.0974 139.627 65.2924 -1128.24 ENERGY: 2826700 6401.1295 12192.0772 5018.9924 247.5321 -113586.0974 1402.0650 0.5754 0.0000 35187.0835 -53136.6423 308.2873 -88323.7258 -52946.4546 307.9442 -11751.6297 336.9394 456068.6796 8.8220 8.1812 SMD 2826800 -14.984 -8.24413 -22.3887 0 0 -174.144 PRESSURE: 2826800 -11561.7 6.55276 435.038 6.55276 -11895.9 123.109 444.8 131.366 -13670.3 GPRESSURE: 2826800 547.016 52.3913 111.676 -137.256 49.322 17.0332 114.11 112.332 -1542.14 PRESSAVG: 2826800 613.813 -101.614 81.2293 -101.614 455.059 82.8615 86.9263 90.9743 -1122.74 GPRESSAVG: 2826800 622.331 -103.165 87.0855 -106.034 453.168 86.7617 83.3595 103.92 -1121.29 ENERGY: 2826800 6515.6596 12291.1230 5071.6924 232.7984 -113296.2803 1092.9755 0.7733 0.0000 35125.1518 -52966.1064 307.7447 -88091.2582 -52771.4717 308.0608 -12375.9560 -315.2684 458052.6949 -17.9564 -15.2652 SMD 2826900 -14.7793 -8.24077 -22.687 0 0 -70.8555 PRESSURE: 2826900 -11845.4 -156.395 322.955 -156.395 -12203.2 -278.573 324.12 -269.614 -13417.1 GPRESSURE: 2826900 99.3889 62.4435 -6.94849 -70.3281 -338.865 -4.76699 -58.6936 -117.05 -1366.64 PRESSAVG: 2826900 719.453 -42.7989 21.9417 -42.7989 427.052 -16.0163 28.2088 -8.74538 -1206.49 GPRESSAVG: 2826900 728.256 -39.1405 20.9212 -39.3285 434.549 -11.1558 28.201 -13.745 -1210.62 ENERGY: 2826900 6559.2391 12292.6850 4991.9601 244.6829 -113149.2907 1144.2249 0.5561 0.0000 34964.8726 -52951.0700 306.3405 -87915.9426 -52771.1784 309.0294 -12488.5892 -535.3714 457106.0221 -19.9949 -15.9384 SMD 2827000 -14.6828 -8.23559 -23.0952 0 -0 70.5838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2827000 -11566.9 114.458 314.661 114.458 -11183.6 200.291 313.747 210.287 -13032.9 GPRESSURE: 2827000 896.065 88.4334 182.811 259.85 1108.91 126.256 87.6069 118.292 -665.566 PRESSAVG: 2827000 730.111 -14.2064 92.7582 -14.2064 489.017 90.831 91.9103 100.787 -1183 GPRESSAVG: 2827000 737.851 -17.683 93.6905 -22.66 494.29 84.8065 84.2221 97.4215 -1182.75 TIMING: 2827000 CPU: 35959.4, 0.0229502/step Wall: 35959.4, 0.0229502/step, 28.2543 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2827000 6518.1019 12181.2376 5032.3357 255.8185 -113709.7745 1459.1027 1.8572 0.0000 35295.2722 -52966.0487 309.2352 -88261.3210 -52781.0162 308.7468 -11927.8225 446.4690 455908.4033 12.0425 16.4638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2827000 WRITING COORDINATES TO DCD FILE AT STEP 2827000 WRITING COORDINATES TO RESTART FILE AT STEP 2827000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2827000 FINISHED WRITING RESTART VELOCITIES SMD 2827100 -14.5527 -7.95845 -22.7473 0 0 -50.6127 PRESSURE: 2827100 -11923.2 -63.8831 143.298 -63.8831 -12232.3 112.167 128.612 121.14 -13754.7 GPRESSURE: 2827100 454.436 -44.389 115.027 -39.8099 181.33 95.9085 -170.045 76.9119 -1221.1 PRESSAVG: 2827100 610.103 -10.0608 81.7518 -10.0608 460.721 12.3005 74.6334 22.496 -1123.68 GPRESSAVG: 2827100 603.519 -17.9004 73.0343 -8.54325 449.468 -0.743308 77.0987 37.6321 -1123.34 ENERGY: 2827100 6434.5335 12247.0720 5031.4692 264.2554 -113530.5034 1180.4812 2.7087 0.0000 35290.8163 -53079.1671 309.1962 -88369.9834 -52891.2107 309.5550 -12636.7357 -195.1111 456326.1049 -17.6173 -23.4499 SMD 2827200 -15.0633 -8.16366 -22.5529 0 0 -118.504 PRESSURE: 2827200 -11577.9 537.62 31.3023 537.62 -11826.4 106.669 25.9136 111.498 -13924.7 GPRESSURE: 2827200 801.393 412.2 58.5703 364.508 445.379 52.9109 -84.9556 202.824 -1393.94 PRESSAVG: 2827200 768.255 58.0404 9.38414 58.0404 383.456 -12.6022 -1.18757 -3.25095 -1152.78 GPRESSAVG: 2827200 756.499 73.1092 22.8252 61.2824 394.438 7.27895 2.48383 -12.6391 -1160.36 ENERGY: 2827200 6599.6223 12194.2576 5025.8585 259.3715 -113543.6315 1305.6524 1.8644 0.0000 35037.0192 -53119.9857 306.9726 -88157.0049 -52937.8815 308.7176 -12442.9851 -49.0556 455956.1371 -0.3563 -3.1394 LDB: ============= START OF LOAD BALANCING ============== 35971.6 LDB: ============== END OF LOAD BALANCING =============== 35971.6 SMD 2827300 -15.59 -7.97767 -23.0948 0 -0 69.4194 PRESSURE: 2827300 -11229.7 98.2374 211.017 98.2374 -12240.4 -136.08 211.84 -137.487 -13832.5 GPRESSURE: 2827300 593.724 -32.8095 181.209 148.202 -209.437 -121.817 59.1344 8.93272 -1805.71 PRESSAVG: 2827300 837.42 -15.5011 22.2118 -15.5011 517.98 34.1833 20.4219 36.3244 -1205.97 GPRESSAVG: 2827300 839.635 -23.8899 20.1914 -10.9927 509.272 30.7747 24.1926 35.8945 -1200.79 ENERGY: 2827300 6455.4883 12315.5689 4985.1255 239.7865 -113227.5182 1126.7608 1.5449 0.0000 35056.2807 -53046.9625 307.1413 -88103.2433 -52864.5061 309.3859 -12434.2183 -473.8060 456295.6286 49.8083 49.3718 LDB: ============= START OF LOAD BALANCING ============== 35973.9 LDB: TIME 35973.9 LOAD: AVG 1.50077 MAX 1.53927 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22018 LDB: TIME 35973.9 LOAD: AVG 1.50077 MAX 1.53927 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22018 LDB: ============== END OF LOAD BALANCING =============== 35973.9 SMD 2827400 -16.0403 -7.77187 -23.4107 0 -0 178.81 PRESSURE: 2827400 -11380.2 49.9269 -391.412 49.9269 -11620.1 -13.3199 -393.73 -19.2798 -13028.5 GPRESSURE: 2827400 907.688 260.791 -93.6201 185.81 729.458 83.7194 -417.685 42.8599 -917.46 PRESSAVG: 2827400 762.961 -59.0299 12.7834 -59.0299 496.581 -3.0981 13.5802 -7.5358 -1278.43 GPRESSAVG: 2827400 768.815 -56.8181 8.01544 -59.0655 499.442 -7.03336 6.85418 0.543016 -1280.79 ENERGY: 2827400 6400.0113 12232.0902 5020.7381 228.1468 -113587.7175 1468.2487 1.6809 0.0000 35124.7620 -53112.0395 307.7413 -88236.8015 -52925.0143 309.1413 -12009.6021 239.8953 455909.2156 -6.2948 -4.1790 SMD 2827500 -15.9296 -7.59703 -23.1887 0 -0 101.346 PRESSURE: 2827500 -11231.5 -89.4624 -483.241 -89.4624 -11749.7 -314.275 -483.361 -305.248 -13259 GPRESSURE: 2827500 971.761 135.232 -405.761 -47.3857 363.112 -137.638 -160.736 -176.943 -1206.85 PRESSAVG: 2827500 704.249 -50.5986 -110.359 -50.5986 420.147 -47.3022 -114.28 -46.3282 -1238.05 GPRESSAVG: 2827500 705.743 -41.9572 -108.033 -52.3577 412.572 -35.2935 -108.957 -66.9886 -1239.54 ENERGY: 2827500 6418.4079 12251.6226 5093.1147 247.2459 -113467.3733 1203.6519 1.4142 0.0000 35079.4981 -53172.4181 307.3447 -88251.9162 -52979.7947 308.4422 -12080.0678 42.6735 456225.5166 -37.8859 -40.4073 SMD 2827600 -15.8279 -7.46431 -22.4973 0 0 -139.192 PRESSURE: 2827600 -11558 -241.932 -642.165 -241.932 -12016.3 -96.2446 -644.996 -88.5999 -13649.2 GPRESSURE: 2827600 571.115 -35.6078 -274.353 -74.7671 362.513 -65.1332 -504.676 -21.4537 -1543.17 PRESSAVG: 2827600 760.354 8.25512 -137.504 8.25512 493.925 102.535 -136.969 112.327 -1205.44 GPRESSAVG: 2827600 758.709 1.70585 -138.488 13.7086 500.496 90.1619 -132.948 122.376 -1201.26 ENERGY: 2827600 6414.4319 12281.0153 5002.6651 232.3980 -113558.3463 1269.2133 1.5741 0.0000 35218.3351 -53138.7134 308.5611 -88357.0485 -52950.7704 309.0255 -12407.8483 -203.1800 455817.8458 16.2808 19.3148 SMD 2827700 -15.8007 -7.89518 -22.4708 0 0 -148.751 PRESSURE: 2827700 -11571.8 80.6795 -150.281 80.6795 -11829.1 -25.6044 -152.325 -10.4855 -12895.2 GPRESSURE: 2827700 693.91 57.9666 -177.306 29.3613 461.15 152.758 28.1941 131.127 -832.113 PRESSAVG: 2827700 702.598 -14.9284 -53.4162 -14.9284 428.26 145.096 -57.6123 157.811 -1163.04 GPRESSAVG: 2827700 706.933 -22.7124 -64.1035 -19.5699 429.849 143.168 -66.7082 165.545 -1163.63 ENERGY: 2827700 6402.2861 12215.3313 4995.3486 249.1300 -113535.9797 1072.7559 1.8265 0.0000 35417.9382 -53181.3631 310.3099 -88599.3012 -52995.7107 309.1842 -12098.7117 107.6489 455086.5282 -10.7272 -8.9485 SMD 2827800 -15.5682 -7.76953 -23.0085 0 -0 37.7057 PRESSURE: 2827800 -11848.8 106.169 -235.782 106.169 -12048.2 83.9523 -243.25 97.7366 -13696.5 GPRESSURE: 2827800 365.341 92.7089 -393.618 -7.51613 399.004 280.815 -121.321 143.434 -1409.26 PRESSAVG: 2827800 738.682 76.8258 -112.456 76.8258 426.344 79.3967 -114.832 96.1706 -1168.74 GPRESSAVG: 2827800 730.22 84.4633 -104.506 75.133 430.066 71.7444 -97.918 88.8497 -1167.81 ENERGY: 2827800 6462.2967 12118.4681 5018.7189 249.1871 -113576.7100 1217.8600 2.3613 0.0000 35216.8111 -53291.0068 308.5478 -88507.8179 -53097.3829 308.5843 -12531.1679 -214.9702 455698.0721 -1.2379 -2.5092 SMD 2827900 -15.7173 -7.69148 -23.6523 0 -0 260.986 PRESSURE: 2827900 -11604.1 -16.7527 173.705 -16.7527 -12436.3 -163.597 170.68 -155.703 -13269 GPRESSURE: 2827900 754.846 137.412 120.899 -124.831 271.995 -88.4513 81.2918 -265.131 -1090.1 PRESSAVG: 2827900 658.46 17.3677 -67.6471 17.3677 501.126 -68.281 -73.3852 -58.4868 -1079.66 GPRESSAVG: 2827900 656.973 20.3121 -60.492 20.9668 497.847 -50.5104 -80.2424 -61.3512 -1081.26 ENERGY: 2827900 6391.4646 12240.2690 4999.0481 245.4236 -113649.6875 1289.2069 1.6124 0.0000 35276.4927 -53206.1701 309.0707 -88482.6628 -53016.3425 308.2732 -12436.4736 -21.0853 455530.7009 26.6416 24.5205 SMD 2828000 -15.9953 -7.55367 -23.3318 0 -0 149.327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2828000 -11507.8 -372.468 -214.733 -372.468 -11084.1 -217.333 -219.625 -216.905 -12828 GPRESSURE: 2828000 713.512 -197.535 -176.762 -211.971 969.247 -176.768 -111.533 -143.907 -730.902 PRESSAVG: 2828000 644.548 -42.3122 -79.5882 -42.3122 495.853 68.7883 -83.7954 71.7871 -1210.86 GPRESSAVG: 2828000 648.757 -28.1594 -83.1305 -55.2556 483.736 54.425 -84.9619 79.1617 -1207.53 TIMING: 2828000 CPU: 35982.3, 0.0229271/step Wall: 35982.3, 0.0229271/step, 28.2195 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2828000 6471.4459 12338.9266 4972.8170 262.0093 -113721.2202 1340.3423 0.7137 0.0000 35197.0610 -53137.9042 308.3748 -88334.9652 -52952.0774 309.6370 -11806.6198 317.2855 455736.8725 -23.4849 -25.0110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2828000 WRITING COORDINATES TO DCD FILE AT STEP 2828000 WRITING COORDINATES TO RESTART FILE AT STEP 2828000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2828000 FINISHED WRITING RESTART VELOCITIES SMD 2828100 -15.8156 -7.62429 -22.5242 0 0 -131.594 PRESSURE: 2828100 -11241.5 -182.226 -260.128 -182.226 -11770 71.989 -261.566 78.7707 -12926.8 GPRESSURE: 2828100 760.779 -108.867 -82.7869 -97.6553 532.843 204.413 -20.091 -128.956 -514.023 PRESSAVG: 2828100 562.292 -66.9406 26.1438 -66.9406 505.827 47.5726 22.532 53.3272 -1113.12 GPRESSAVG: 2828100 556.556 -83.5296 24.665 -58.8132 511.832 52.7252 32.4586 47.9012 -1106.63 ENERGY: 2828100 6336.5838 12177.2385 5015.2100 244.2218 -113733.2114 1303.5374 0.5033 0.0000 35508.2075 -53147.7092 311.1008 -88655.9167 -52957.5607 309.4477 -11979.4715 259.8666 455146.4980 -14.9992 -12.7473 SMD 2828200 -15.1169 -7.79481 -22.5394 0 0 -126.66 PRESSURE: 2828200 -11596.9 -481.465 17.2812 -481.465 -12061.2 96.9771 21.6257 101.861 -13485.1 GPRESSURE: 2828200 715.463 -190.73 -0.978826 -385.098 314.001 104.743 401.736 67.3509 -1239.68 PRESSAVG: 2828200 645.739 -106.645 5.54232 -106.645 540.18 -17.0901 7.99412 -8.4223 -1234.72 GPRESSAVG: 2828200 651.267 -105.772 11.0631 -109.795 535.385 -22.6592 0.744718 4.4976 -1238.51 ENERGY: 2828200 6392.8165 12164.8786 5007.2284 246.8521 -113617.2902 1321.9176 1.6819 0.0000 35306.6597 -53175.2554 309.3350 -88481.9151 -52986.9001 309.2410 -12381.0571 -70.0730 455896.1214 -16.2660 -17.2854 SMD 2828300 -15.3191 -7.90098 -22.7062 0 0 -69.0716 PRESSURE: 2828300 -11302.4 35.9672 -358.647 35.9672 -11073.2 -28.6086 -349.75 -32.4472 -13469 GPRESSURE: 2828300 1136.69 34.5208 -126.322 86.6048 988.855 -34.1058 -124.262 -142.128 -1136.81 PRESSAVG: 2828300 778.907 -2.80323 -81.1572 -2.80323 498.81 14.9092 -75.2992 15.6765 -1264.68 GPRESSAVG: 2828300 773.435 -3.6586 -81.696 0.751551 502.526 25.5712 -74.5081 3.34036 -1268.51 ENERGY: 2828300 6475.9673 12292.8151 4992.6477 271.0647 -113409.1604 1228.2785 3.1703 0.0000 34955.5193 -53189.6974 306.2585 -88145.2167 -53005.2459 308.5546 -11948.2062 329.5789 456072.5993 4.3443 2.4829 SMD 2828400 -15.4899 -7.63975 -22.8931 0 0 -4.46929 PRESSURE: 2828400 -11573.6 -62.2267 302.019 -62.2267 -11741.7 8.13252 306.205 3.77131 -13656.6 GPRESSURE: 2828400 662.018 37.0436 69.55 30.455 305.924 -21.768 258.256 -20.1038 -1256.24 PRESSAVG: 2828400 822.182 -114.197 -128.114 -114.197 524.789 59.7212 -120.914 57.6241 -1351.9 GPRESSAVG: 2828400 823.141 -115.992 -133.618 -110.461 520.775 57.0248 -117.868 67.0073 -1348.39 ENERGY: 2828400 6342.0015 12266.6334 5031.9442 241.8183 -113493.3654 1235.2549 2.2486 0.0000 35147.4220 -53226.0427 307.9399 -88373.4647 -53037.7218 308.1636 -12323.9879 -96.0978 455915.2436 -1.6437 -1.4931 SMD 2828500 -15.7195 -7.33666 -23.1903 0 -0 98.4283 PRESSURE: 2828500 -11826.4 -62.0682 219.017 -62.0682 -11788.7 312.29 213.569 316.515 -13833.3 GPRESSURE: 2828500 385.645 77.3979 139.981 2.59471 311.361 235.165 198.678 26.5354 -1554.03 PRESSAVG: 2828500 712.655 -30.3838 25.5705 -30.3838 514.24 56.0444 23.0397 54.0585 -1177.08 GPRESSAVG: 2828500 714.868 -23.8247 23.91 -34.2928 521.796 53.2082 23.7046 57.0434 -1178.21 ENERGY: 2828500 6433.2278 12206.0916 5042.9218 231.5361 -113146.5840 1042.4279 1.3413 0.0000 35075.8402 -53113.1973 307.3127 -88189.0375 -52921.4789 308.3836 -12482.8206 -285.6743 457023.0238 16.6036 19.4842 SMD 2828600 -15.7655 -7.83727 -23.272 0 -0 126.449 PRESSURE: 2828600 -11778.8 -46.6493 18.5154 -46.6493 -11127.3 66.1429 13.7626 78.175 -13749.7 GPRESSURE: 2828600 616.057 -0.134424 44.6769 113.85 578.386 96.0859 -63.2609 3.18102 -1560.37 PRESSAVG: 2828600 648.68 19.9946 4.10726 19.9946 564.352 41.0957 -1.15272 46.704 -1208.75 GPRESSAVG: 2828600 648.123 17.2399 0.335963 17.6129 571.503 43.9418 -3.91431 47.8011 -1214.38 ENERGY: 2828600 6443.4048 12184.6770 5021.1937 254.1291 -113239.1147 1135.7925 1.2210 0.0000 35195.0301 -53003.6665 308.3570 -88198.6966 -52819.1426 309.3519 -12218.6060 -121.9760 455937.3506 1.4283 1.7480 SMD 2828700 -15.4888 -7.66268 -22.9945 0 -0 29.6881 PRESSURE: 2828700 -11672.6 14.5048 -552.863 14.5048 -11467.9 84.8303 -557.086 93.201 -13491.1 GPRESSURE: 2828700 665.389 30.539 -189.219 79.3887 735.926 32.4845 -291.343 17.2207 -1273.09 PRESSAVG: 2828700 775.38 -89.6073 -40.7066 -89.6073 545.534 -11.3121 -44.4055 0.48591 -1390.58 GPRESSAVG: 2828700 769.172 -92.0711 -29.3192 -84.2863 535.719 -18.4802 -43.3521 2.76192 -1382.65 ENERGY: 2828700 6451.7626 12283.0353 5056.7464 247.1118 -113113.0274 1043.6461 1.5367 0.0000 35096.3818 -52932.8065 307.4927 -88029.1883 -52747.8163 309.3916 -12210.5451 42.7403 455922.9886 -23.2225 -25.9201 SMD 2828800 -15.3196 -7.62404 -22.901 0 0 -3.11999 PRESSURE: 2828800 -12035.8 -174.966 181.477 -174.966 -12394.1 348.077 183.582 353.252 -13906.7 GPRESSURE: 2828800 260.733 -112.156 97.1174 -41.5526 47.0017 345.226 179.122 331.984 -1803.1 PRESSAVG: 2828800 750.074 46.6355 -72.5888 46.6355 608.48 81.6266 -72.9363 91.0734 -1272.95 GPRESSAVG: 2828800 752.592 48.8966 -74.1375 38.8464 610.792 75.9142 -66.1133 83.3874 -1276.59 ENERGY: 2828800 6451.2435 12241.2230 4992.7158 238.2689 -113320.3890 1245.1739 1.2665 0.0000 35303.6021 -52846.8951 309.3082 -88150.4973 -52661.6947 309.6795 -12778.8601 -498.4560 455965.3554 28.5330 28.9303 SMD 2828900 -15.7207 -7.48519 -23.3044 0 -0 136.652 PRESSURE: 2828900 -10932.7 -31.4443 168.947 -31.4443 -11275.1 110.262 175.818 128.979 -13321.2 GPRESSURE: 2828900 881.15 -52.5769 148.136 169.062 602.318 48.2128 -48.6033 165.398 -1132.08 PRESSAVG: 2828900 738.827 -8.23887 -14.9251 -8.23887 591.654 59.2602 -12.0492 67.3987 -1351.55 GPRESSAVG: 2828900 733.936 -7.64825 -13.6643 1.14783 592.733 59.1544 -17.7981 72.2048 -1349.28 ENERGY: 2828900 6487.9750 12351.7384 5091.9376 232.2013 -113140.9780 1004.3587 2.2638 0.0000 35105.7666 -52864.7365 307.5749 -87970.5032 -52677.8434 309.5569 -11843.0168 117.1307 455911.4300 -7.0230 -7.5376 SMD 2829000 -16.3327 -7.20814 -23.7148 0 -0 278.887 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2829000 -11175.9 -164.397 84.691 -164.397 -11463.2 178.21 87.5566 200.568 -13505.7 GPRESSURE: 2829000 719.297 -56.449 -33.6045 -84.0036 552.311 288.349 26.3714 227.214 -1194.38 PRESSAVG: 2829000 679.931 106.617 27.9083 106.617 567.659 -4.76357 33.9191 16.9748 -1212.08 GPRESSAVG: 2829000 681.323 109.418 29.7783 99.0025 566.308 11.0232 23.9417 11.1224 -1211.81 TIMING: 2829000 CPU: 36005.5, 0.0231532/step Wall: 36005.5, 0.0231532/step, 28.4913 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2829000 6413.1868 12107.9706 5050.4429 242.3237 -113173.1804 1184.4296 3.1734 0.0000 35335.9330 -52835.7204 309.5915 -88171.6534 -52652.5682 309.8163 -12048.2694 25.7424 456954.6903 11.8360 11.9417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2829000 WRITING COORDINATES TO DCD FILE AT STEP 2829000 WRITING COORDINATES TO RESTART FILE AT STEP 2829000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2829000 FINISHED WRITING RESTART VELOCITIES SMD 2829100 -16.0154 -7.3812 -23.409 0 -0 172.323 PRESSURE: 2829100 -11092.7 234.771 239.762 234.771 -11005.5 156.473 244.016 182.435 -14080.7 GPRESSURE: 2829100 966.961 149.542 188.274 149.37 764.075 175.54 148.603 207.442 -1799.65 PRESSAVG: 2829100 703.362 54.3453 64.505 54.3453 523.867 46.7722 66.5935 75.1896 -1254.59 GPRESSAVG: 2829100 705.291 52.6514 57.2626 44.2238 532.882 44.7847 81.2382 75.6547 -1257.61 ENERGY: 2829100 6443.0854 12344.7746 5086.1964 246.8391 -113349.1165 1307.7119 5.0144 0.0000 35083.2961 -52832.1987 307.3780 -87915.4948 -52646.5059 309.4803 -12059.6406 -22.8707 456874.3726 -9.1192 -6.4791 SMD 2829200 -16.0725 -7.42527 -22.6099 0 0 -105.643 PRESSURE: 2829200 -11558.9 226.555 113.031 226.555 -11595.7 39.8926 121.873 70.5889 -13625 GPRESSURE: 2829200 810.692 264.916 -10.2804 292.728 701.091 -55.9127 25.3799 104.717 -1341.49 PRESSAVG: 2829200 674.204 26.0317 -1.56163 26.0317 629.661 44.3668 5.76897 74.7887 -1359.02 GPRESSAVG: 2829200 682.625 24.6811 4.17244 30.1269 630.76 40.8917 -1.83963 72.7025 -1354.97 ENERGY: 2829200 6542.0698 12248.3723 5085.3610 256.7564 -113696.5144 1401.6677 3.6982 0.0000 35342.0605 -52816.5285 309.6452 -88158.5890 -52628.3660 309.8020 -12259.8447 56.7634 454970.5513 -18.3840 -13.8625 SMD 2829300 -15.7244 -7.73786 -22.5412 0 0 -129.868 PRESSURE: 2829300 -11753.2 1.56727 -113.665 1.56727 -11565 -304.542 -117.088 -282.756 -13205.4 GPRESSURE: 2829300 683.828 -30.7665 -140.609 54.7072 618.029 -259.158 -35.5975 -46.4967 -1107.2 PRESSAVG: 2829300 642.601 -18.2071 47.1574 -18.2071 685.717 19.5427 49.8967 42.8983 -1282.84 GPRESSAVG: 2829300 646.171 -13.9539 55.0406 -17.4082 670.046 23.6259 51.7312 49.9517 -1284.84 ENERGY: 2829300 6381.9925 12294.2207 5082.8549 229.5959 -113120.2502 1124.2390 3.1606 0.0000 35181.1436 -52823.0431 308.2353 -88004.1867 -52636.3615 309.9319 -12174.5232 64.8852 456226.0643 15.1598 10.4602 SMD 2829400 -15.4558 -7.58272 -22.8574 0 0 -20.356 PRESSURE: 2829400 -11765.8 -44.3981 -344.676 -44.3981 -12072.9 -47.5191 -347.039 -33.5962 -13383 GPRESSURE: 2829400 428.87 -176.568 -38.9691 -43.6089 287.816 32.4765 -210.266 22.5678 -1548.57 PRESSAVG: 2829400 658.906 35.8943 -15.38 35.8943 506.948 81.7562 -18.4758 103.079 -1172.29 GPRESSAVG: 2829400 650.727 31.4474 -19.1852 38.0259 511.288 74.0835 -15.5353 98.9663 -1168.14 ENERGY: 2829400 6476.5820 12324.9128 4991.6853 262.9260 -113236.5600 1067.4837 2.2283 0.0000 35314.5574 -52796.1847 309.4042 -88110.7420 -52615.4653 310.2158 -12407.2363 -277.2958 457298.0014 -2.1469 -2.0412 SMD 2829500 -15.6153 -7.36621 -23.396 0 -0 166.392 PRESSURE: 2829500 -11018.2 -65.3428 176.516 -65.3428 -11065 -58.1021 173.261 -53.328 -12659.3 GPRESSURE: 2829500 1428.71 -39.7805 212.032 -76.1046 1087.98 -19.604 327.086 7.38831 -677.68 PRESSAVG: 2829500 662.266 0.538518 82.2857 0.538518 582.473 62.6921 78.1682 72.5893 -1258.45 GPRESSAVG: 2829500 666.061 1.47946 72.0095 2.59658 590.869 49.6447 80.7226 71.7598 -1268.59 ENERGY: 2829500 6495.4907 12282.9822 5018.9533 234.2139 -113838.5505 1618.7945 2.8044 0.0000 35325.1747 -52860.1368 309.4972 -88185.3115 -52680.9432 310.3968 -11580.8521 613.0028 455504.1460 -4.5711 -3.8866 SMD 2829600 -15.4062 -7.7399 -23.4424 0 -0 182.158 PRESSURE: 2829600 -11857.5 7.92699 -142.646 7.92699 -11932 -162.673 -137.236 -147.367 -14096.6 GPRESSURE: 2829600 447.354 -41.3655 -146.102 66.4324 -62.84 -184.57 -71.3943 -95.6053 -1978.27 PRESSAVG: 2829600 814.958 -61.905 -20.7511 -61.905 578.813 66.2726 -19.4618 75.6305 -1344.67 GPRESSAVG: 2829600 806.503 -58.6027 -20.8083 -56.283 565.525 77.6802 -30.0315 78.4101 -1334.05 ENERGY: 2829600 6492.5052 12316.5191 5135.3217 255.9452 -113671.8416 1353.5370 2.4489 0.0000 35210.6618 -52904.9026 308.4939 -88115.5644 -52715.2131 310.0153 -12628.7067 -531.2520 456967.7107 16.3655 12.6588 SMD 2829700 -15.2771 -8.06097 -23.0335 0 -0 39.7706 PRESSURE: 2829700 -10927.4 -7.40233 61.0859 -7.40233 -10997.2 155.853 66.6981 174.273 -13050.3 GPRESSURE: 2829700 1157.55 109.141 266.256 27.8108 1145.22 -121.419 197.095 -25.5517 -853.113 PRESSAVG: 2829700 652.656 -61.1116 -100.058 -61.1116 552.811 53.1912 -93.6185 70.8982 -1244.88 GPRESSAVG: 2829700 662.967 -68.0312 -90.088 -55.2047 558.805 46.156 -95.391 72.6867 -1242.38 ENERGY: 2829700 6256.0783 12409.4902 5033.5178 237.5505 -113793.9441 1535.5868 2.1168 0.0000 35439.6109 -52879.9929 310.4998 -88319.6038 -52690.5196 310.6447 -11658.3044 483.2202 456165.1032 -13.1385 -6.8684 SMD 2829800 -15.1696 -8.11857 -23.1974 0 -0 96.37 PRESSURE: 2829800 -11765.7 -24.1303 68.6971 -24.1303 -11585.3 25.216 64.6747 39.7957 -13426.7 GPRESSURE: 2829800 646.861 160.456 -87.0075 26.5846 587.901 -80.4719 110.654 11.0702 -1116.98 PRESSAVG: 2829800 758.712 29.1265 45.7406 29.1265 426.312 5.15971 48.4676 18.7243 -1194.51 GPRESSAVG: 2829800 761.068 32.5603 41.2568 15.7755 427.861 12.2915 50.7477 7.00108 -1201.97 ENERGY: 2829800 6397.5659 12302.7218 5081.1669 238.3083 -113813.5307 1431.6181 2.3837 0.0000 35387.7463 -52972.0199 310.0454 -88359.7661 -52786.6541 309.6205 -12259.2255 39.2611 455741.3094 -3.1621 -4.3479 SMD 2829900 -15.0806 -7.85184 -23.3161 0 -0 137.244 PRESSURE: 2829900 -12373.8 111.762 61.0854 111.762 -12368.3 160.725 56.5499 179.352 -13684.9 GPRESSURE: 2829900 377.817 123.95 -60.8574 60.6148 229.334 -39.1573 -34.4389 170.089 -1261.08 PRESSAVG: 2829900 756.982 99.2085 -19.8329 99.2085 413.635 40.9947 -26.0944 57.3934 -1193.46 GPRESSAVG: 2829900 752.604 95.6927 -21.512 96.2735 415.492 43.961 -13.6487 56.6009 -1201.53 ENERGY: 2829900 6461.8432 12240.7237 5087.7124 251.6755 -113431.5883 1175.8676 2.1381 0.0000 35264.0624 -52947.5654 308.9618 -88211.6278 -52761.0935 309.3972 -12808.9919 -217.9762 456299.9284 -7.6156 -11.1452 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2830000 -15.1454 -7.6379 -23.1057 0 -0 63.8183 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2830000 -11253.2 591.944 -112.223 591.944 -11337.6 50.118 -111.472 59.2537 -12733.4 GPRESSURE: 2830000 1085.42 494.048 35.6577 276.321 1211.57 -106.179 -169.83 119.131 -200.468 PRESSAVG: 2830000 747.325 17.5698 -32.678 17.5698 426.145 51.6806 -35.6549 63.8466 -1110.71 GPRESSAVG: 2830000 734.889 10.4333 -33.6685 28.4006 433.253 53.945 -46.5597 73.3838 -1107.11 TIMING: 2830000 CPU: 36028.4, 0.0229632/step Wall: 36028.4, 0.0229632/step, 28.2511 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830000 6405.5338 12258.2432 5091.0313 241.2714 -113711.7980 1520.3010 1.3934 0.0000 35268.0739 -52925.9498 308.9969 -88194.0238 -52733.9535 309.3412 -11774.7516 698.8397 455755.6447 20.9207 20.3452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2830000 WRITING COORDINATES TO DCD FILE AT STEP 2830000 WRITING COORDINATES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART VELOCITIES SMD 2830100 -15.606 -7.80136 -23.0619 0 -0 48.2557 PRESSURE: 2830100 -11389.4 43.0732 -98.7006 43.0732 -12065.2 199.144 -92.6342 212.949 -13411.2 GPRESSURE: 2830100 779.447 164.941 -35.938 -84.5054 334.596 -9.89505 -98.4735 186.814 -1351.09 PRESSAVG: 2830100 740.527 38.4922 -123.183 38.4922 438.358 110.434 -120.247 121.646 -1187.78 GPRESSAVG: 2830100 736.136 47.9297 -115.41 25.5633 430.407 105.533 -115.654 123.375 -1183.1 ENERGY: 2830100 6389.9926 12252.9043 5005.3406 231.9050 -113632.0713 1393.4892 2.8013 0.0000 35430.0166 -52925.6217 310.4158 -88355.6383 -52737.0046 308.8630 -12288.6029 -79.0167 455901.4032 -2.9656 -5.5196 SMD 2830200 -15.7497 -7.51231 -23.1001 0 -0 61.1639 PRESSURE: 2830200 -11634.2 469.991 -331.765 469.991 -11990.6 650.399 -322.035 675.979 -13396.2 GPRESSURE: 2830200 496.956 416.769 -353.229 497.137 48.3115 448.446 -448.45 426.295 -1369.31 PRESSAVG: 2830200 715.553 87.5752 -201.79 87.5752 513.569 69.5429 -193.913 87.806 -1128.76 GPRESSAVG: 2830200 729.445 85.9206 -207.104 93.9281 507.542 69.4191 -205.265 88.1705 -1140.09 ENERGY: 2830200 6416.9771 12266.6647 5077.1648 256.5127 -113305.4514 1140.5681 3.3387 0.0000 35194.1716 -52950.0537 308.3494 -88144.2253 -52762.1965 309.6930 -12340.3430 -274.6821 456767.1200 33.4544 32.3002 SMD 2830300 -15.4016 -7.04654 -23.2094 0 -0 98.8145 PRESSURE: 2830300 -11507.7 -37.5174 -742.016 -37.5174 -11852.8 260.447 -731.779 286.394 -13521.4 GPRESSURE: 2830300 714.4 242.879 -534.257 46.8061 498.846 60.5422 -405.727 176.797 -1334.24 PRESSAVG: 2830300 714.407 194.927 -115.045 194.927 427.591 168.529 -105.902 198.492 -1151.72 GPRESSAVG: 2830300 711.494 191.385 -119.653 197.451 433.302 175.54 -104.484 199.898 -1140.39 ENERGY: 2830300 6477.1137 12260.7388 5024.6027 239.8194 -113391.2827 1104.8039 2.9020 0.0000 35364.0722 -52917.2299 309.8380 -88281.3021 -52727.7992 309.5499 -12293.9804 -40.3326 456203.8837 -3.2397 1.4679 SMD 2830400 -15.2255 -7.24154 -23.186 0 -0 90.3212 PRESSURE: 2830400 -11953.9 125.666 -51.3219 125.666 -11642.8 96.6372 -46.5911 109.907 -13200.9 GPRESSURE: 2830400 599.957 238.82 120.278 181.906 672.844 -8.32334 193.609 36.9525 -1105.41 PRESSAVG: 2830400 709.823 115.131 -176.375 115.131 505.738 49.4848 -172.15 69.4187 -1130.52 GPRESSAVG: 2830400 710.671 112.427 -171.78 112.956 505.675 44.0827 -157.685 62.0917 -1130.36 ENERGY: 2830400 6485.1247 12155.7383 5016.5605 249.6811 -113586.1701 1383.8129 1.5315 0.0000 35302.5652 -52991.1559 309.2991 -88293.7210 -52809.0451 309.6902 -12265.8662 55.7972 455457.0284 28.3486 28.6612 SMD 2830500 -15.3598 -7.18477 -22.9582 0 -0 10.8389 PRESSURE: 2830500 -11408.8 536.149 -323.817 536.149 -11584.7 38.3987 -320.894 52.2799 -12890 GPRESSURE: 2830500 1056.42 281.198 -260.882 241.132 714.301 158.557 -340.459 202.707 -985.692 PRESSAVG: 2830500 686.39 82.3542 -109.584 82.3542 367.904 36.4393 -104.862 48.4968 -1088.9 GPRESSAVG: 2830500 692.069 92.5906 -116.518 75.9478 361.395 38.6946 -99.5253 53.8588 -1094.23 ENERGY: 2830500 6454.1088 12118.9134 5033.8369 269.3164 -113389.2381 1317.8306 1.9615 0.0000 35388.3659 -52804.9045 310.0509 -88193.2705 -52620.7020 309.1931 -11961.1863 261.6759 456576.2686 -11.5359 -13.5879 SMD 2830600 -15.3503 -7.30475 -22.6629 0 0 -92.106 PRESSURE: 2830600 -11510.3 284.304 -50.3243 284.304 -11496.1 93.7248 -44.3668 107.26 -13073.6 GPRESSURE: 2830600 856.002 208.149 -170.102 19.8167 478.132 100.562 -2.80305 102.227 -1013.6 PRESSAVG: 2830600 606.086 113.621 -17.7688 113.621 489.177 -93.5895 -11.5937 -76.3512 -1134.73 GPRESSAVG: 2830600 599.941 110.269 -14.3416 108.86 492.78 -83.1648 -23.1321 -83.1105 -1132.6 ENERGY: 2830600 6436.6861 12281.1721 5035.2860 284.6405 -113476.4276 1299.5921 1.3542 0.0000 35299.3497 -52838.3469 309.2709 -88137.6966 -52644.3144 309.5461 -12026.6505 106.8444 455693.9340 -13.1573 -13.2920 SMD 2830700 -15.6955 -7.64019 -23.3479 0 -0 145.507 PRESSURE: 2830700 -12705.3 302.628 -212.118 302.628 -12141.2 131.129 -204.573 136.217 -13807.7 GPRESSURE: 2830700 -236.888 137.835 -152.044 47.6631 -335.824 -50.5003 -81.2277 -125.214 -1585.17 PRESSAVG: 2830700 634.976 187.291 -53.284 187.291 461.572 -33.5243 -48.4961 -24.3113 -1143.57 GPRESSAVG: 2830700 642.342 185.5 -44.9762 192.836 461.328 -39.3392 -57.9482 -22.1673 -1144.9 ENERGY: 2830700 6536.0267 12236.4880 5023.0087 237.6046 -113178.7417 949.7877 1.3014 0.0000 35340.8188 -52853.7058 309.6343 -88194.5246 -52660.0102 310.1834 -12884.7239 -719.2937 456541.7334 -15.6750 -13.7442 SMD 2830800 -15.8503 -7.67782 -22.6914 0 0 -82.9044 PRESSURE: 2830800 -11698.2 140.741 -50.7329 140.741 -11944.6 -134.429 -42.3696 -132.274 -13259.6 GPRESSURE: 2830800 755.329 12.5601 -112.566 -5.24054 489.109 -56.5435 -103.811 -85.295 -907.459 PRESSAVG: 2830800 745.882 206.949 -34.1705 206.949 386.075 -23.2875 -27.1506 -22.567 -1116.71 GPRESSAVG: 2830800 738.488 201.176 -41.0491 217.174 388.462 -11.9699 -12.9844 -24.2378 -1102.34 ENERGY: 2830800 6364.2476 12239.3510 5061.3229 249.1224 -113327.1152 1099.5238 0.9504 0.0000 35335.2400 -52977.3571 309.5854 -88312.5971 -52787.9982 309.3513 -12300.8095 112.3266 455586.4920 5.0836 8.2018 SMD 2830900 -15.5647 -6.90256 -22.2364 0 0 -241.301 PRESSURE: 2830900 -11403 438.999 3.2594 438.999 -11347.9 91.2955 8.83928 87.7735 -12856.7 GPRESSURE: 2830900 867.272 206.896 15.8785 284.081 872.341 144.248 76.1541 7.75618 -561.034 PRESSAVG: 2830900 661.926 105.799 26.5112 105.799 397.374 -7.68899 33.1708 -10.3111 -1002.11 GPRESSAVG: 2830900 666.797 111.843 28.1576 110.665 396.955 -14.4776 37.2571 -9.37284 -1016.03 ENERGY: 2830900 6440.3859 12168.4973 5021.1636 258.2184 -113172.1493 1112.9055 0.6113 0.0000 35240.5721 -52929.7951 308.7560 -88170.3672 -52740.0141 309.3946 -11869.1918 392.8599 455404.3681 19.0626 15.9085 SMD 2831000 -15.765 -7.05502 -22.4734 0 0 -159.327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2831000 -11527.5 339.51 -152.872 339.51 -11183 -2.30895 -145.38 10.1401 -12877.3 GPRESSURE: 2831000 636.048 -22.2276 -73.7321 165.446 874.219 -59.0521 153.601 -29.9617 -776.985 PRESSAVG: 2831000 629.059 233.597 -12.5783 233.597 388.46 -48.0853 -5.57265 -41.591 -1160.56 GPRESSAVG: 2831000 621.215 236.818 -3.18762 233.95 385.198 -48.6338 -9.79368 -50.6256 -1154.7 TIMING: 2831000 CPU: 36051.5, 0.0230441/step Wall: 36051.5, 0.0230441/step, 28.3442 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2831000 6404.6077 12370.4793 5034.9410 247.1956 -113372.5149 1027.1045 0.5907 0.0000 35440.4667 -52847.1295 310.5073 -88287.5962 -52656.9375 309.8906 -11862.6110 244.4274 455726.6190 -47.6811 -49.4277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2831000 WRITING COORDINATES TO DCD FILE AT STEP 2831000 WRITING COORDINATES TO RESTART FILE AT STEP 2831000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2831000 FINISHED WRITING RESTART VELOCITIES SMD 2831100 -16.1377 -7.32934 -23.2289 0 -0 102.808 PRESSURE: 2831100 -11830.9 300.907 -256.941 300.907 -11880.3 -252.3 -248.703 -234.533 -13660.5 GPRESSURE: 2831100 569.794 333.467 -277.776 291.15 333.891 -309.862 -105.245 -161.929 -1349.38 PRESSAVG: 2831100 706.749 225.308 -57.194 225.308 517.683 -21.165 -49.68 -4.54724 -1091.32 GPRESSAVG: 2831100 710.879 225.945 -73.9924 228.266 518.523 -24.1424 -56.7635 -0.558481 -1091.22 ENERGY: 2831100 6404.6530 12353.8011 5051.7061 240.7388 -113233.3917 1105.5369 1.4129 0.0000 35208.8116 -52866.7314 308.4777 -88075.5430 -52673.8064 310.2250 -12457.2544 -148.5648 457196.9125 44.3707 46.0610 SMD 2831200 -15.823 -7.4827 -23.4767 0 -0 188.52 PRESSURE: 2831200 -11870.9 -43.2637 160.875 -43.2637 -12181.9 -105.671 165.856 -89.1423 -13534.3 GPRESSURE: 2831200 329.611 -195.296 -8.32544 -34.772 281.156 167.288 105.123 50.996 -1171.53 PRESSAVG: 2831200 756.874 104.661 -64.19 104.661 416.926 -49.5824 -59.8856 -31.2316 -1248.85 GPRESSAVG: 2831200 761.634 108.478 -58.4683 94.7926 420.224 -41.4757 -57.2015 -22.7742 -1254.13 ENERGY: 2831200 6540.2248 12293.0504 5051.3145 252.2018 -113452.9645 1261.6730 0.9181 0.0000 35224.9333 -52828.6486 308.6190 -88053.5819 -52644.4818 309.5537 -12529.0531 -186.9199 456153.7403 -25.0156 -24.0920 LDB: ============= START OF LOAD BALANCING ============== 36063.7 LDB: ============== END OF LOAD BALANCING =============== 36063.7 SMD 2831300 -15.4891 -6.59134 -23.3309 0 -0 137.538 PRESSURE: 2831300 -11302.3 16.32 348.007 16.32 -11889.3 78.4205 354.19 91.1934 -13438.7 GPRESSURE: 2831300 850.596 51.8455 179.169 177.906 403.225 111.863 19.996 42.8494 -1159.16 PRESSAVG: 2831300 659.108 127.333 -151.799 127.333 566.195 13.2327 -145.26 24.488 -1176.96 GPRESSAVG: 2831300 654.092 115.667 -157.058 129.817 554.348 9.68679 -142.467 24.4339 -1173.18 ENERGY: 2831300 6470.3358 12387.7811 5074.3101 259.0644 -113372.9664 1154.3961 1.4154 0.0000 35170.4477 -52855.2158 308.1416 -88025.6635 -52671.9099 310.1812 -12210.1236 31.5543 456425.5506 16.1149 11.7533 LDB: ============= START OF LOAD BALANCING ============== 36066 LDB: TIME 36066 LOAD: AVG 1.51696 MAX 1.55997 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23343 LDB: TIME 36066 LOAD: AVG 1.51696 MAX 1.55997 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23343 LDB: ============== END OF LOAD BALANCING =============== 36066 SMD 2831400 -15.5684 -6.92639 -22.7332 0 0 -70.4549 PRESSURE: 2831400 -11414.9 -21.9918 -200.334 -21.9918 -11296.6 132.386 -192.393 143.891 -13221 GPRESSURE: 2831400 747.216 71.5699 -361.857 -14.2604 805.193 78.8737 -140.519 -105.38 -972.067 PRESSAVG: 2831400 772.039 63.0399 92.4175 63.0399 443.704 73.569 97.8385 85.113 -1202.83 GPRESSAVG: 2831400 769.383 60.4416 103.486 64.4276 449.276 66.1163 90.7053 89.564 -1196.33 ENERGY: 2831400 6369.4951 12225.0573 5078.6789 249.1931 -113398.0671 1226.9383 1.1464 0.0000 35270.4641 -52977.0939 309.0179 -88247.5580 -52783.6202 309.3578 -11977.5130 193.4475 456723.2014 4.3031 7.4427 SMD 2831500 -16.1676 -7.07489 -23.0664 0 -0 44.9593 PRESSURE: 2831500 -11150.9 511.849 -2.83949 511.849 -11534 -345.807 -2.69842 -342.391 -13064.6 GPRESSURE: 2831500 760.526 281.207 -119.557 216.128 465.467 -133.926 -265.76 -244.49 -1045.07 PRESSAVG: 2831500 797.477 135.795 -22.2186 135.795 340.233 -10.1419 -18.0174 -2.89215 -1126.56 GPRESSAVG: 2831500 801.892 138.602 -23.9905 137.784 339.47 -0.469345 -15.5661 -13.1215 -1133.07 ENERGY: 2831500 6418.5068 12206.7365 5052.6627 256.8218 -113397.7306 1261.0104 1.0428 0.0000 35323.6408 -52877.3088 309.4838 -88200.9496 -52690.1163 309.0446 -11916.4994 60.3071 457619.4845 3.7160 2.7645 SMD 2831600 -16.2272 -7.02525 -22.9966 0 -0 20.3534 PRESSURE: 2831600 -11247.5 493.888 0.861358 493.888 -11371.5 -61.406 -0.849248 -64.1818 -13226.3 GPRESSURE: 2831600 850.129 183.476 71.3669 372.458 431.996 2.69094 120.747 61.5507 -1061.89 PRESSAVG: 2831600 764.317 101.006 -4.41157 101.006 362.132 -110.807 -7.36224 -108.792 -1098.59 GPRESSAVG: 2831600 771.867 100.413 -14.459 95.0153 362.021 -117.139 7.44499 -101.022 -1099.3 ENERGY: 2831600 6479.2553 12263.0769 5056.9271 228.6385 -113378.2218 1088.3276 0.9490 0.0000 35310.9502 -52950.0973 309.3726 -88261.0475 -52763.4554 309.3201 -11948.4369 73.4109 457623.8263 9.2877 11.5302 SMD 2831700 -16.2052 -6.52418 -22.829 0 0 -38.2021 PRESSURE: 2831700 -11481.8 -373.063 -352.032 -373.063 -12090.2 116.827 -349.441 116.685 -13986.7 GPRESSURE: 2831700 439.895 -234.596 -95.2593 -115.088 82.8686 256.579 -216.312 105.552 -1852.69 PRESSAVG: 2831700 704.751 47.0998 26.1524 47.0998 447.731 24.4714 26.0167 20.637 -1134.35 GPRESSAVG: 2831700 698.175 54.0862 29.5706 44.9635 455.355 35.59 16.4077 14.8218 -1129.21 ENERGY: 2831700 6467.8625 12296.4814 5006.5820 257.1573 -113464.3277 1185.6565 0.5436 0.0000 35261.7335 -52988.3111 308.9414 -88250.0446 -52807.6077 309.7153 -12519.5255 -443.3093 457300.4437 6.0452 8.1073 SMD 2831800 -15.8874 -6.19476 -23.1747 0 -0 81.542 PRESSURE: 2831800 -11386.5 343.29 142.528 343.29 -11493.3 38.046 146.052 43.9011 -12640.7 GPRESSURE: 2831800 954.905 140.913 110.919 157.443 948.318 254.049 -64.1468 78.1319 -551.952 PRESSAVG: 2831800 656.186 -39.3028 72.6003 -39.3028 473.97 61.265 74.4917 65.9183 -1198.55 GPRESSAVG: 2831800 665.42 -44.8464 67.8613 -39.2784 468.218 43.502 73.2012 82.4937 -1200.11 ENERGY: 2831800 6438.0902 12203.9787 5063.3826 265.3426 -113624.7094 1417.5223 0.7677 0.0000 35280.3610 -52955.2644 309.1046 -88235.6254 -52766.3320 309.9253 -11840.1282 450.4237 456941.4159 -22.7977 -22.1577 SMD 2831900 -16.0926 -7.11832 -23.2355 0 -0 102.296 PRESSURE: 2831900 -12827.7 -143.249 260.782 -143.249 -12335.6 -57.584 264.615 -58.4923 -13258.5 GPRESSURE: 2831900 -251.844 -105.083 118.03 -267.385 -16.6502 -183.774 167.457 -196.183 -1292.71 PRESSAVG: 2831900 636.822 -11.535 -7.34635 -11.535 549.128 61.3557 -2.12349 66.4994 -1133.34 GPRESSAVG: 2831900 629.991 -14.2578 0.676578 -0.905482 545.871 61.6687 -11.5799 47.4756 -1132.65 ENERGY: 2831900 6475.4862 12391.8161 5029.0862 235.9976 -113154.7231 990.0664 1.1602 0.0000 35090.5917 -52940.5188 307.4419 -88031.1105 -52761.2811 309.3032 -12807.2829 -520.4010 458198.4548 17.5384 14.4053 SMD 2832000 -16.2657 -6.98139 -22.9243 0 0 -6.14986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2832000 -11782.3 181.333 148.381 181.333 -11517.7 -151.52 152.898 -157.269 -13010.6 GPRESSURE: 2832000 713.239 118.759 67.1239 143.206 536.621 -209.669 158.347 -233.553 -666.668 PRESSAVG: 2832000 508.605 -26.3768 121.48 -26.3768 545.624 -66.3435 125.256 -72.299 -1053.33 GPRESSAVG: 2832000 511.723 -17.0779 119.881 -32.0386 547.681 -64.5017 138.679 -66.73 -1054.73 TIMING: 2832000 CPU: 36074.6, 0.0230896/step Wall: 36074.6, 0.0230896/step, 28.3937 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2832000 6375.2133 12149.5916 4998.8412 241.0181 -113302.7463 1132.6726 1.0108 0.0000 35463.0432 -52941.3554 310.7051 -88404.3986 -52750.5416 309.5854 -12103.5589 194.3976 457364.2266 0.3005 1.5564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2832000 WRITING COORDINATES TO DCD FILE AT STEP 2832000 WRITING COORDINATES TO RESTART FILE AT STEP 2832000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2832000 FINISHED WRITING RESTART VELOCITIES SMD 2832100 -16.038 -7.18858 -22.6661 0 0 -96.1766 PRESSURE: 2832100 -10523.9 177.896 -182.131 177.896 -10379.5 86.9784 -178.171 90.8039 -12718.2 GPRESSURE: 2832100 1286.94 241.59 -127.231 120.229 1307.47 -83.9224 -167.999 170.708 -470.172 PRESSAVG: 2832100 627.334 -27.5326 26.62 -27.5326 541.889 -18.4344 32.7856 -18.7138 -1112.16 GPRESSAVG: 2832100 618.967 -35.5574 21.9722 -33.1286 539.462 -12.8092 26.6583 -16.1102 -1108.64 ENERGY: 2832100 6254.0343 12265.0165 5039.8446 245.6268 -113569.9866 1374.4716 1.6320 0.0000 35384.3088 -53005.0520 310.0153 -88389.3608 -52814.3497 309.1090 -11207.2213 708.0818 455877.2325 19.0221 16.5978 SMD 2832200 -15.9048 -6.93282 -23.2734 0 -0 114.42 PRESSURE: 2832200 -12078.3 -87.45 154.745 -87.45 -12036.3 16.1466 158.597 21.7787 -13927.8 GPRESSURE: 2832200 -150.41 -156.475 144.746 3.92333 -117.574 -112.981 -38.4195 -186.251 -1840.15 PRESSAVG: 2832200 594.518 27.6671 59.7916 27.6671 553.262 5.14441 63.6957 9.86184 -1166.01 GPRESSAVG: 2832200 596.076 34.0956 67.3395 30.4415 554.619 12.1236 65.1433 15.1111 -1170.68 ENERGY: 2832200 6427.0301 12303.6802 5034.9782 240.7996 -113344.2017 1085.0460 1.4662 0.0000 35310.4651 -52940.7362 309.3683 -88251.2014 -52752.2909 309.0734 -12680.7796 -702.7116 457233.3538 -6.0767 -6.6625 SMD 2832300 -15.8304 -6.83707 -23.2727 0 -0 113.844 PRESSURE: 2832300 -10441.5 134.439 -292.834 134.439 -10668.9 -223.759 -288.385 -219.293 -12911.2 GPRESSURE: 2832300 1621.82 -45.5166 -126.345 185.205 1209.69 -275.431 -129.238 -7.13149 -538.502 PRESSAVG: 2832300 642.528 54.9142 -50.7367 54.9142 518.27 5.08919 -47.8617 12.6073 -1169.03 GPRESSAVG: 2832300 643.761 51.5055 -47.5914 63.2824 525.178 -0.77651 -43.0466 3.76251 -1168.53 ENERGY: 2832300 6293.9991 12172.2161 5003.2200 258.6734 -113576.5505 1393.6563 2.1059 0.0000 35440.5778 -53012.1019 310.5083 -88452.6797 -52824.7940 309.9141 -11340.5050 764.3351 455937.5681 -2.7426 0.1377 SMD 2832400 -15.5923 -6.42246 -23.1799 0 -0 81.2406 PRESSURE: 2832400 -11501.6 289.792 -177.793 289.792 -11723.7 -320.528 -171.96 -324.933 -13606.3 GPRESSURE: 2832400 647.965 113.182 74.9124 170.674 274.031 -37.905 5.64247 -165.994 -1409.47 PRESSAVG: 2832400 622.318 -1.58528 16.6946 -1.58528 439.877 -56.3836 20.8463 -56.0154 -1175.88 GPRESSAVG: 2832400 631.371 -0.0811425 13.6111 -18.6539 438.334 -49.972 12.6574 -59.9633 -1178.25 ENERGY: 2832400 6417.1705 12394.4748 5015.4800 252.5679 -113387.6575 1169.5018 1.5918 0.0000 35122.0611 -53014.8095 307.7177 -88136.8706 -52827.6231 309.4859 -12277.2051 -162.4896 456671.0950 -37.8940 -36.1813 SMD 2832500 -16.0775 -6.82474 -22.9519 0 -0 1.68843 PRESSURE: 2832500 -12217.3 175.365 -67.9643 175.365 -12416.8 -167.423 -64.1895 -170.39 -13953.7 GPRESSURE: 2832500 211.72 19.1242 89.7695 85.7082 133.227 1.96614 63.7488 294.92 -1486.77 PRESSAVG: 2832500 610.304 -52.1402 69.6332 -52.1402 544.611 39.637 73.7599 33.6483 -1198.97 GPRESSAVG: 2832500 606.787 -44.9888 61.3818 -46.9386 545.26 40.2845 70.99 39.2264 -1195.78 ENERGY: 2832500 6468.2700 12204.9363 5008.2896 244.3967 -113425.4949 1155.2681 0.8690 0.0000 35215.7029 -53127.7623 308.5381 -88343.4653 -52941.2143 309.0737 -12862.5991 -380.6091 457237.6593 -14.6852 -14.5792 SMD 2832600 -16.4209 -6.64981 -23.0485 0 -0 34.9246 PRESSURE: 2832600 -12255.9 21.985 -118.255 21.985 -12022.2 -91.9606 -116.266 -102.681 -13569.1 GPRESSURE: 2832600 365.212 -118.494 9.52636 159.902 430.82 -23.7534 -66.0315 1.86135 -1430.15 PRESSAVG: 2832600 764.116 107.204 64.5079 107.204 528.081 31.5707 66.9313 26.8224 -1211.17 GPRESSAVG: 2832600 759.687 87.4319 59.7688 118.19 526.362 25.0005 64.6659 29.5626 -1205.52 ENERGY: 2832600 6430.5874 12309.9133 5027.6286 248.5475 -113447.2880 1209.2422 1.2284 0.0000 35036.4012 -53183.7394 306.9672 -88220.1405 -52996.3381 308.1685 -12615.7377 -211.3740 456784.2090 27.0086 26.8435 SMD 2832700 -15.7746 -6.96151 -22.8096 0 0 -48.4289 PRESSURE: 2832700 -12152.4 -347.761 -177.653 -347.761 -11759.7 53.6635 -178.494 45.7944 -13305.1 GPRESSURE: 2832700 238.583 -226.491 -50.1962 -266.693 377.256 1.94979 -2.18238 -158.052 -1262.25 PRESSAVG: 2832700 717.884 32.674 -12.4626 32.674 505.83 -10.1533 -13.0621 -20.0964 -1230.91 GPRESSAVG: 2832700 714.77 56.8479 -5.71553 37.5181 504.437 -8.98746 -3.73635 -31.2649 -1240.17 ENERGY: 2832700 6394.6145 12383.6489 5055.3096 252.0923 -113440.1842 1076.6210 2.0759 0.0000 35088.5496 -53187.2723 307.4240 -88275.8219 -52998.4416 308.1690 -12405.7288 -215.4703 456190.2437 -2.4001 -6.9865 SMD 2832800 -15.2801 -6.81803 -22.7176 0 0 -80.7205 PRESSURE: 2832800 -11542.6 -50.0568 85.0031 -50.0568 -11825.8 231.119 81.9442 225.005 -12678 GPRESSURE: 2832800 606.339 -110.159 -113.16 -149.618 546.545 230.012 -6.26971 138.316 -881.466 PRESSAVG: 2832800 677.224 -45.1208 50.9766 -45.1208 413.727 43.4759 47.4072 37.6713 -1088.59 GPRESSAVG: 2832800 669.262 -59.5085 57.4127 -55.1428 419.944 35.316 47.5455 39.9595 -1093.51 ENERGY: 2832800 6412.1789 12262.2785 5017.3196 233.5599 -113339.2780 1161.0936 2.0002 0.0000 35008.3225 -53242.5247 306.7211 -88250.8472 -53054.6744 308.4509 -12015.4880 90.4728 456492.1628 0.7871 -1.4357 SMD 2832900 -14.8879 -6.66367 -23.2293 0 -0 96.6948 PRESSURE: 2832900 -11122.6 -78.5427 -220.502 -78.5427 -11665.6 -45.3962 -232.426 -56.857 -13099.1 GPRESSURE: 2832900 818.06 65.8659 -112.576 32.8524 563.24 222.469 -194.986 93.414 -1241.67 PRESSAVG: 2832900 594.625 26.9025 26.2759 26.9025 467.483 55.5312 16.8203 45.3153 -1021.77 GPRESSAVG: 2832900 601.981 31.3255 18.842 16.1431 473.9 61.9341 10.9158 57.2976 -1015.97 ENERGY: 2832900 6365.6341 12350.0755 5009.1863 229.6020 -113487.5195 1190.1501 2.5868 0.0000 34993.4070 -53346.8777 306.5905 -88340.2847 -53161.1081 307.4679 -11962.4422 46.5443 456315.5914 13.4448 19.9698 SMD 2833000 -15.1219 -6.8251 -23.1821 0 -0 79.9273 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2833000 -12084.8 -127.313 124.768 -127.313 -11566.1 7.93507 116.769 -8.24687 -13354.6 GPRESSURE: 2833000 73.4571 -39.1202 226.13 -217.248 350.596 30.9684 128.919 -32.2768 -1367.61 PRESSAVG: 2833000 625.022 -32.6215 49.9661 -32.6215 457.418 84.7077 40.4172 69.9492 -1134.54 GPRESSAVG: 2833000 625.925 -32.4613 49.0356 -30.6233 445.379 97.4867 41.933 61.3576 -1129.46 TIMING: 2833000 CPU: 36097.7, 0.0231749/step Wall: 36097.7, 0.0231749/step, 28.4922 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2833000 6370.1211 12185.9311 5025.7555 259.8852 -113305.9142 1166.8618 2.1022 0.0000 34900.3843 -53394.8730 305.7755 -88295.2573 -53215.7654 306.6593 -12335.1480 -314.5191 456585.2132 -17.3652 -19.3861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2833000 WRITING COORDINATES TO DCD FILE AT STEP 2833000 WRITING COORDINATES TO RESTART FILE AT STEP 2833000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2833000 FINISHED WRITING RESTART VELOCITIES SMD 2833100 -15.8289 -6.48215 -23.113 0 -0 55.5994 PRESSURE: 2833100 -11649.6 135.241 -182.053 135.241 -11586.9 -172.532 -189.333 -178.929 -12949.8 GPRESSURE: 2833100 757.61 -164.283 -286.397 -137.554 984.904 -227.361 -174.563 18.7135 -693.198 PRESSAVG: 2833100 466.458 37.2112 -6.68471 37.2112 504.57 -21.0439 -14.3803 -32.3381 -989.764 GPRESSAVG: 2833100 472.415 30.9316 -3.17296 39.4528 515.352 -31.7921 -13.271 -22.91 -993.025 ENERGY: 2833100 6222.8393 12172.0036 5070.0806 254.1846 -113795.6041 1462.9829 1.7429 0.0000 35263.0827 -53348.6876 308.9532 -88611.7703 -53152.6608 307.4269 -12062.0887 349.7722 455692.2632 -6.2455 -1.7526 SMD 2833200 -15.9918 -6.68818 -23.0185 0 -0 22.3908 PRESSURE: 2833200 -12017.1 169.226 37.9407 169.226 -12002.8 360.884 39.8322 361.174 -13545.6 GPRESSURE: 2833200 625.14 -105.726 37.7086 -43.2762 380.902 267.029 -90.6722 159.29 -1149.83 PRESSAVG: 2833200 461.995 -41.5755 -13.0952 -41.5755 455.77 28.2842 -14.5652 23.9946 -1040.41 GPRESSAVG: 2833200 471.873 -39.7473 -13.3285 -29.3001 457.751 22.8072 -19.5044 8.17773 -1046.46 ENERGY: 2833200 6440.1749 12232.8607 5011.6529 224.6682 -113803.8497 1370.2538 0.7403 0.0000 35227.8843 -53295.6144 308.6448 -88523.4988 -53106.1415 308.6682 -12521.8174 -47.9300 455772.4149 -40.8818 -38.9444 SMD 2833300 -16.1574 -7.00181 -23.2722 0 -0 110.176 PRESSURE: 2833300 -12178.5 17.2063 333.26 17.2063 -11523.2 -302.945 334.214 -305.483 -12886.4 GPRESSURE: 2833300 378.372 -179.29 221.011 -125.318 714.417 -102.142 -7.81122 -130.752 -820.984 PRESSAVG: 2833300 630.152 -162.28 57.6984 -162.28 454.497 -18.7701 58.8164 -20.0172 -1041.16 GPRESSAVG: 2833300 619.876 -165.37 45.5512 -172.987 445.178 -15.4272 69.8631 -3.35376 -1034.46 ENERGY: 2833300 6375.4302 12189.4587 5031.2670 237.3168 -113670.2561 1447.0800 0.5049 0.0000 35034.6378 -53354.5608 306.9517 -88389.1986 -53169.9855 307.4810 -12196.0282 90.6016 456087.5998 14.4955 10.1969 SMD 2833400 -15.6989 -7.01469 -23.6208 0 -0 230.949 PRESSURE: 2833400 -11431.2 -337.232 135.105 -337.232 -12132.9 -255.242 132.705 -257.22 -13154.2 GPRESSURE: 2833400 716.212 -252.287 47.7869 -266.199 485.916 -94.3055 -4.39758 -276.77 -838.574 PRESSAVG: 2833400 609.897 -70.6014 34.1684 -70.6014 451.107 -16.2394 34.6776 -17.2653 -1049.47 GPRESSAVG: 2833400 603.313 -64.4472 48.392 -70.5707 454.278 -16.7818 29.3795 -21.8778 -1050.44 ENERGY: 2833400 6465.4511 12151.9505 5064.6891 243.4666 -113452.6092 1232.9107 0.9967 0.0000 34974.5496 -53318.5949 306.4253 -88293.1445 -53131.3812 307.7232 -12239.4235 121.1847 456433.6773 3.8445 2.3836 SMD 2833500 -15.1851 -7.11595 -23.6267 0 -0 232.636 PRESSURE: 2833500 -11962.9 -625.736 124.742 -625.736 -11991.4 520.527 131.281 520.32 -13782.9 GPRESSURE: 2833500 277.678 -340.299 124.715 -327.357 597.265 409.369 73.9059 446.461 -1524.75 PRESSAVG: 2833500 602.871 -210.629 88.1617 -210.629 561.659 48.1029 90.6894 49.4582 -1172.53 GPRESSAVG: 2833500 610.172 -208.908 92.0657 -202.209 563.942 46.1571 95.9503 50.3143 -1177.24 ENERGY: 2833500 6312.3627 12256.2842 5075.3177 251.9091 -113360.6036 970.2625 1.0087 0.0000 35172.8293 -53320.6294 308.1625 -88493.4587 -53132.8836 307.9419 -12579.0436 -216.6013 456303.5014 -2.6675 -1.0406 SMD 2833600 -15.3697 -7.06901 -23.6114 0 -0 226.998 PRESSURE: 2833600 -11658.9 -154.524 423.759 -154.524 -11922.9 323.014 426.267 321.935 -13532.1 GPRESSURE: 2833600 420.967 -82.8329 200.846 -177.073 432.648 251.659 422.344 151.339 -1417.3 PRESSAVG: 2833600 609.24 -182.976 -13.6919 -182.976 537.349 -7.42477 -10.3983 -9.246 -1078.38 GPRESSAVG: 2833600 612.932 -196.894 -18.3776 -175.816 526.935 0.673725 -9.70046 -12.7293 -1077.75 ENERGY: 2833600 6481.4592 12199.6918 5090.1550 246.0834 -113596.9981 1152.7001 0.8360 0.0000 35003.7357 -53422.3369 306.6810 -88426.0727 -53237.7361 307.9948 -12371.3239 -187.8961 456012.1279 22.7359 20.7046 SMD 2833700 -15.6021 -6.79656 -23.8796 0 -0 319.822 PRESSURE: 2833700 -12003.1 -172.992 378.826 -172.992 -11884.7 146.775 377.985 131.159 -13408.5 GPRESSURE: 2833700 462.625 -69.903 316.72 -13.5913 405.034 151.286 340.398 84.0264 -1208.21 PRESSAVG: 2833700 539.053 -135.88 -68.4509 -135.88 495.922 39.7795 -63.9079 33.8184 -1160.05 GPRESSAVG: 2833700 531.159 -118.205 -66.2051 -150.338 507.178 42.1999 -73.6178 22.891 -1156.2 ENERGY: 2833700 6387.0480 12075.4249 5061.3229 242.7083 -113501.3147 1188.9740 0.8302 0.0000 35186.1872 -53358.8192 308.2795 -88545.0064 -53167.6354 307.7493 -12432.0917 -113.5171 455724.4308 -41.6926 -39.2884 SMD 2833800 -15.5192 -6.77039 -23.5011 0 -0 187.97 PRESSURE: 2833800 -11700.6 -409.057 369.653 -409.057 -11409.3 -21.3917 365.753 -33.7931 -13611.4 GPRESSURE: 2833800 819.379 -334.934 190.519 -340.948 745.273 153.974 395.433 -45.2044 -1197.32 PRESSAVG: 2833800 529.673 -194.608 16.731 -194.608 529.695 74.634 15.3259 64.8709 -1005.02 GPRESSAVG: 2833800 534.283 -196.44 9.58931 -188.735 530.63 65.7199 30.0964 75.1216 -1013.75 ENERGY: 2833800 6426.0272 12117.4685 5092.2622 248.5519 -113666.3396 1403.2036 1.6185 0.0000 35069.2344 -53307.9735 307.2548 -88377.2079 -53124.5267 307.7199 -12240.4321 122.4435 454749.9812 18.1157 17.0553 SMD 2833900 -15.7004 -6.68247 -22.8997 0 0 -21.2848 PRESSURE: 2833900 -12003.1 131.331 91.4196 131.331 -11798 94.1393 95.2903 87.6917 -13447.1 GPRESSURE: 2833900 399.057 -186.022 124.881 -76.0223 288.178 348.976 103.474 162.589 -1248.07 PRESSAVG: 2833900 528.847 -157.145 -8.97074 -157.145 568.384 -36.4384 -6.90586 -44.0458 -1185.63 GPRESSAVG: 2833900 527.825 -161.214 -2.28615 -166.275 557.427 -33.8046 -14.9425 -39.9407 -1175.98 ENERGY: 2833900 6469.2540 12327.2767 5072.4990 249.4031 -113368.9113 1017.8561 2.6255 0.0000 34963.2529 -53266.7441 306.3263 -88229.9969 -53083.1632 308.3013 -12416.0586 -186.9442 455336.2234 -29.4659 -30.2436 SMD 2834000 -15.368 -6.38732 -22.9013 0 0 -21.1026 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2834000 -11568.5 34.8206 188.639 34.8206 -12014 141.461 193.919 132.806 -13106 GPRESSURE: 2834000 597.423 -172.03 137.791 117.02 167.74 150.769 356.221 207.243 -1017.71 PRESSAVG: 2834000 527.078 -36.8577 -4.71392 -36.8577 500.313 95.8686 -0.540189 90.0195 -1119.88 GPRESSAVG: 2834000 530.203 -34.5463 -10.9088 -26.6531 511.807 95.2683 -3.5511 83.1324 -1121.63 TIMING: 2834000 CPU: 36120.8, 0.0230305/step Wall: 36120.8, 0.0230305/step, 28.3083 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2834000 6479.9079 12268.7251 5092.1070 254.9250 -113761.0397 1183.9330 2.1737 0.0000 35251.3654 -53227.9025 308.8505 -88479.2679 -53038.4523 308.1624 -12229.5011 -84.1810 454518.1647 -30.8277 -26.5399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2834000 WRITING COORDINATES TO DCD FILE AT STEP 2834000 WRITING COORDINATES TO RESTART FILE AT STEP 2834000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2834000 FINISHED WRITING RESTART VELOCITIES SMD 2834100 -15.5874 -6.64618 -23.0531 0 -0 31.2937 PRESSURE: 2834100 -11204.8 62.1713 -201.874 62.1713 -12121.1 -150.259 -198.663 -161.6 -13311.7 GPRESSURE: 2834100 885.01 115.773 -73.4355 -10.261 311.575 -5.23216 -34.0618 -26.0059 -1140.88 PRESSAVG: 2834100 692.349 -59.3168 -26.3777 -59.3168 489.316 -76.635 -23.5099 -88.6502 -1169.63 GPRESSAVG: 2834100 688.27 -57.4375 -25.6851 -59.3469 492.734 -79.2032 -7.97908 -92.9918 -1171.29 ENERGY: 2834100 6366.4967 12286.1257 5077.0332 229.9575 -113679.3472 1209.1726 1.3631 0.0000 35287.8854 -53221.3129 309.1705 -88509.1983 -53033.5082 308.7206 -12212.5176 18.5697 455092.6435 4.0104 3.2388 SMD 2834200 -16.0196 -6.43961 -23.3509 0 -0 134.398 PRESSURE: 2834200 -11811.6 -273.795 -276.283 -273.795 -12031.6 -133.326 -276.934 -136.598 -13961.5 GPRESSURE: 2834200 303.315 -271.553 -135.174 -211.006 407.202 -104.228 -170.565 -112.098 -1626.38 PRESSAVG: 2834200 574.809 1.54124 -13.9088 1.54124 615.734 -76.4678 -14.5664 -82.3943 -1234.03 GPRESSAVG: 2834200 576.928 2.00821 -6.98512 -3.66265 607.918 -71.3486 -31.3949 -77.7072 -1234.87 ENERGY: 2834200 6407.1356 12213.4096 5083.1544 257.4313 -113640.5938 1100.7176 1.2770 0.0000 35291.4984 -53285.9699 309.2022 -88577.4683 -53097.2809 308.7053 -12601.5868 -305.2864 455517.3287 -14.4944 -16.6748 SMD 2834300 -16.1745 -6.19121 -23.3495 0 -0 133.583 PRESSURE: 2834300 -11881.4 -151.509 -278.316 -151.509 -11704.8 16.566 -284.517 6.31383 -13674.9 GPRESSURE: 2834300 523.378 12.8417 -161.875 -59.1779 496.946 17.6865 175.659 103.201 -1460.59 PRESSAVG: 2834300 736.036 -45.1897 -128.866 -45.1897 614.997 8.82924 -130.182 1.29469 -1203.85 GPRESSAVG: 2834300 736.014 -43.9975 -132.15 -43.55 610.641 3.1718 -110.593 9.7883 -1198.14 ENERGY: 2834300 6414.3823 12212.6675 5119.7386 251.9563 -113634.5480 1071.4827 1.2123 0.0000 35302.7005 -53260.4078 309.3003 -88563.1084 -53075.6245 309.3242 -12420.3834 -146.7546 455974.8734 49.0617 49.5053 SMD 2834400 -15.8104 -6.45538 -23.0788 0 -0 39.1716 PRESSURE: 2834400 -11345.8 -117.383 -364.41 -117.383 -11598.9 -453.832 -367.131 -469.56 -13220 GPRESSURE: 2834400 966.112 33.8802 -171.876 -47.1617 769.853 -210.226 -314.562 -265.841 -883.306 PRESSAVG: 2834400 662.193 44.8502 -149.775 44.8502 603.057 -125.62 -156.543 -137.524 -1330.6 GPRESSAVG: 2834400 662.338 42.061 -159.024 40.926 607.066 -115.004 -168.187 -148.147 -1331.89 ENERGY: 2834400 6369.1016 12216.0814 5065.3675 234.7312 -113967.4413 1522.1029 1.5289 0.0000 35230.0948 -53328.4330 308.6642 -88558.5278 -53142.8416 308.6242 -12054.9178 284.2196 454782.5169 -21.7847 -20.8271 SMD 2834500 -15.5895 -6.58048 -23.2552 0 -0 100.125 PRESSURE: 2834500 -12261.7 -204.639 65.0879 -204.639 -12195.6 -261.308 61.3176 -276.126 -13214.5 GPRESSURE: 2834500 351.11 -45.0908 70.5085 6.7769 322.551 -3.82789 15.3245 -72.5601 -1062.03 PRESSAVG: 2834500 654.722 72.0124 58.6731 72.0124 530.737 64.0035 56.4841 45.4768 -1215.54 GPRESSAVG: 2834500 647.832 72.398 58.4371 69.7227 528.598 52.4439 47.8275 53.9015 -1217.6 ENERGY: 2834500 6420.3228 12170.6409 5037.2375 253.1431 -113728.6408 1279.5841 1.3371 0.0000 35115.3934 -53450.9818 307.6592 -88566.3752 -53260.9802 307.8057 -12557.3044 -129.4572 454697.2674 -10.0270 -13.7236 SMD 2834600 -14.9249 -6.477 -22.9927 0 -0 8.58157 PRESSURE: 2834600 -11697.1 -381.337 -334.087 -381.337 -11424.6 77.7334 -335.842 55.1453 -13089.6 GPRESSURE: 2834600 922.113 -89.6889 -79.4596 -20.8836 735.958 -12.0244 -183.362 142.935 -760.394 PRESSAVG: 2834600 731.959 -26.1748 -110.465 -26.1748 582.417 -32.8914 -114.365 -50.6571 -1189.71 GPRESSAVG: 2834600 734.975 -35.6724 -93.6836 -28.642 584.531 -31.4634 -116.086 -52.3203 -1188.47 ENERGY: 2834600 6464.1109 12283.1160 5109.1414 225.0261 -113971.7325 1380.4960 2.0708 0.0000 35075.5849 -53432.1865 307.3105 -88507.7714 -53243.3454 308.5409 -12070.4429 299.2257 454580.8638 41.5546 43.6786 SMD 2834700 -15.3376 -6.42747 -22.4575 0 0 -177.694 PRESSURE: 2834700 -11602.9 -525.003 352.668 -525.003 -11657.2 -35.1553 348.602 -57.3728 -13204.2 GPRESSURE: 2834700 960.187 -12.2856 168.43 -167.092 411.403 -24.3554 134.218 -66.1155 -1054.87 PRESSAVG: 2834700 641.092 -122.505 -30.3541 -122.505 520.726 -63.7707 -32.0587 -84.758 -1169.33 GPRESSAVG: 2834700 643.105 -114.477 -49.3552 -114.798 522.77 -62.3776 -21.0995 -86.259 -1172.18 ENERGY: 2834700 6457.6190 12228.5141 5089.2138 234.7033 -113750.7395 1272.4204 1.6477 0.0000 34976.3259 -53490.2953 306.4408 -88466.6211 -53308.2088 307.7633 -12154.7914 105.5726 455158.0931 -2.5056 -2.1018 SMD 2834800 -15.4651 -6.95667 -22.4721 0 0 -172.96 PRESSURE: 2834800 -12256.8 36.4316 -231.236 36.4316 -11423.6 254.782 -230.323 237.468 -13586.6 GPRESSURE: 2834800 167.499 -134.579 -30.8577 -9.68744 406.821 -117.352 -246.438 252.676 -1141.81 PRESSAVG: 2834800 571.531 -47.1656 -54.1409 -47.1656 479.984 15.8738 -54.8351 -5.71719 -977.958 GPRESSAVG: 2834800 574.07 -47.6638 -42.913 -51.6282 476.013 17.5524 -58.9435 0.731783 -979.861 ENERGY: 2834800 6361.1828 12289.9914 5005.6978 233.7243 -113657.8841 1216.1531 0.6827 0.0000 35013.1888 -53537.2632 306.7638 -88550.4521 -53351.3729 308.1718 -12422.3112 -189.1628 455389.8295 24.5189 23.4077 SMD 2834900 -15.9478 -6.83933 -23.0278 0 -0 19.7402 PRESSURE: 2834900 -11731.3 231.74 -499.895 231.74 -12126.8 86.835 -504.188 65.5309 -13120.8 GPRESSURE: 2834900 837.386 68.6357 -331.559 156.047 266.088 -4.32848 -327.554 122.165 -899.357 PRESSAVG: 2834900 469.408 -63.0562 -59.0858 -63.0562 492.34 21.8348 -59.3545 1.62012 -1006.03 GPRESSAVG: 2834900 462.159 -70.0547 -55.0607 -66.5586 494.952 11.9906 -66.2663 6.72708 -999.019 ENERGY: 2834900 6370.2145 12231.4644 5010.7388 245.8025 -113770.1021 1309.8092 1.4975 0.0000 35090.4257 -53510.1494 307.4405 -88600.5752 -53326.3906 307.4266 -12326.2814 68.0387 455637.7585 -14.7591 -13.9691 SMD 2835000 -15.7863 -6.85977 -23.081 0 -0 37.8667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2835000 -11531.7 -167.521 -233.584 -167.521 -11685.5 21.6039 -235.916 15.5871 -13096.4 GPRESSURE: 2835000 968.47 -44.1639 14.2457 -174.85 789.623 -41.5904 -150.491 -75.1322 -845.164 PRESSAVG: 2835000 550.936 -39.4442 -125.721 -39.4442 501.822 114.599 -128.54 103.044 -1094.5 GPRESSAVG: 2835000 552.082 -43.0044 -130.526 -32.6365 507.498 119.755 -120.38 92.9293 -1105.48 TIMING: 2835000 CPU: 36143.9, 0.0231074/step Wall: 36143.9, 0.0231074/step, 28.3964 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2835000 6331.7445 12269.4255 5044.5497 229.1670 -114166.3377 1516.4875 0.6872 0.0000 35277.2283 -53497.0480 309.0771 -88774.2763 -53311.1154 308.4775 -12104.5162 304.3097 454451.6676 -13.9134 -15.3006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2835000 WRITING COORDINATES TO DCD FILE AT STEP 2835000 WRITING COORDINATES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART VELOCITIES SMD 2835100 -15.9036 -6.33129 -23.3109 0 -0 117.383 PRESSURE: 2835100 -11931.8 78.2025 -447.032 78.2025 -11816.2 103.254 -456.53 111.026 -13577 GPRESSURE: 2835100 500.457 -16.0456 -234.749 96.0495 297.783 -228.84 -465.481 83.5112 -1483.65 PRESSAVG: 2835100 625.602 -20.3093 -176.681 -20.3093 500.8 24.7847 -181.68 24.9887 -1089.09 GPRESSAVG: 2835100 617.572 -10.1017 -174.812 -18.0196 502.883 25.8921 -181.679 20.3684 -1086.6 ENERGY: 2835100 6312.8509 12181.4911 5007.4632 246.7754 -113622.4612 1132.0259 1.0565 0.0000 35319.6736 -53421.1247 309.4490 -88740.7983 -53229.7770 308.6758 -12441.6457 -228.4701 455473.3306 12.4361 11.2853 SMD 2835200 -15.8115 -6.65794 -22.8197 0 0 -53.6093 PRESSURE: 2835200 -11603.7 272.661 -138.883 272.661 -11383.9 1.71979 -151.065 19.1907 -13346.9 GPRESSURE: 2835200 825.391 -17.1951 -114.826 222.606 707.745 145.468 -25.6717 -18.309 -1173.65 PRESSAVG: 2835200 632.029 84.3916 5.40374 84.3916 477.233 108.861 -5.35871 122.109 -1227.63 GPRESSAVG: 2835200 641.524 82.6254 2.93205 81.4776 462.575 115.534 -18.9847 119.181 -1218.39 ENERGY: 2835200 6432.1238 12314.2933 5026.0223 246.3157 -113871.7803 1443.8568 2.8481 0.0000 35051.7923 -53354.5279 307.1020 -88406.3202 -53173.8119 308.7081 -12111.5055 119.8290 455689.4780 -39.4545 -38.0956 LDB: ============= START OF LOAD BALANCING ============== 36156.2 LDB: ============== END OF LOAD BALANCING =============== 36156.2 SMD 2835300 -15.7736 -6.8279 -22.8292 0 0 -50.6365 PRESSURE: 2835300 -11879.9 -32.4569 -232.925 -32.4569 -11511 449.435 -236.554 457.607 -13565.5 GPRESSURE: 2835300 724.14 -69.5061 -271.413 22.5534 858.885 420.553 -85.5017 315.568 -1374.9 PRESSAVG: 2835300 502.665 -39.6828 -45.4507 -39.6828 604.738 129.764 -53.2534 140.796 -1111.88 GPRESSAVG: 2835300 510.137 -43.4133 -51.5669 -26.0291 606.828 122.896 -42.3506 149.526 -1114.9 ENERGY: 2835300 6480.1170 12365.0963 5022.8910 241.3327 -114001.2999 1472.8319 2.1774 0.0000 35086.4278 -53330.4257 307.4055 -88416.8535 -53145.2233 308.4609 -12318.8119 69.3748 455824.1166 -1.4916 0.6893 LDB: ============= START OF LOAD BALANCING ============== 36158.5 LDB: TIME 36158.5 LOAD: AVG 1.51816 MAX 1.54677 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23585 LDB: TIME 36158.5 LOAD: AVG 1.51816 MAX 1.54677 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23585 LDB: ============== END OF LOAD BALANCING =============== 36158.5 SMD 2835400 -15.9399 -7.05089 -22.6645 0 0 -108.228 PRESSURE: 2835400 -11579.8 -15.4822 -299.345 -15.4822 -11657.2 483.349 -290.66 487.813 -12799.6 GPRESSURE: 2835400 923.33 -113.688 -336.642 54.7471 579.235 235.839 -238.984 212.369 -637.818 PRESSAVG: 2835400 572.002 -27.2422 -138.778 -27.2422 452.134 94.2552 -136.588 105.538 -1054.14 GPRESSAVG: 2835400 559.808 -26.3525 -127.177 -42.991 455.911 96.1092 -133.618 92.6222 -1055.78 ENERGY: 2835400 6330.2487 12316.9211 5016.2166 248.8700 -113751.3887 1306.9992 1.4074 0.0000 35275.2599 -53255.4658 309.0599 -88530.7257 -53075.7029 308.9181 -12012.2178 288.2494 455422.4599 -10.0024 -13.3525 SMD 2835500 -16.0189 -7.0428 -22.2351 0 0 -257.739 PRESSURE: 2835500 -12346.2 -132.652 -22.4823 -132.652 -11687.9 -89.5811 -16.7379 -88.6019 -13473.6 GPRESSURE: 2835500 241.227 -134.978 138.242 -28.2215 421.622 66.1192 -124.836 240.474 -1302.66 PRESSAVG: 2835500 598.798 -118.536 -153.397 -118.536 405.44 158.349 -145.279 159.908 -964.339 GPRESSAVG: 2835500 598.584 -122.755 -148.445 -110.49 400.136 158.873 -152.6 168.424 -959.951 ENERGY: 2835500 6380.4291 12333.2936 4998.7577 257.1383 -113665.1504 1144.2995 2.2518 0.0000 35270.8094 -53278.1711 309.0209 -88548.9805 -53093.3818 309.3281 -12502.5719 -213.2692 454642.7843 13.2998 12.9229 SMD 2835600 -15.8817 -6.51826 -22.2113 0 0 -266.358 PRESSURE: 2835600 -11717.5 -217.011 -159.242 -217.011 -11556.9 -147.683 -153.328 -154.025 -13285.3 GPRESSURE: 2835600 411.488 -30.176 -72.3948 -199.514 336.707 -93.3787 -134.527 -176.542 -1172.19 PRESSAVG: 2835600 700.279 -37.5728 -40.2215 -37.5728 466.071 45.7286 -35.7977 41.6199 -1141.07 GPRESSAVG: 2835600 698.093 -31.7743 -39.9462 -49.155 469.959 47.8127 -34.6666 36.5002 -1147.88 ENERGY: 2835600 6441.9823 12240.9591 5059.0483 249.8006 -113628.7222 1341.1495 1.6232 0.0000 35086.7818 -53207.3774 307.4086 -88294.1592 -53029.7827 309.3747 -12186.5579 -141.3326 455104.7330 8.4267 6.7233 SMD 2835700 -16.0183 -6.51379 -22.9012 0 0 -27.0353 PRESSURE: 2835700 -10895.3 21.0637 -425.147 21.0637 -10870.4 -88.7747 -414.423 -91.9842 -12451.6 GPRESSURE: 2835700 1410.33 73.0481 -141.912 182.548 1090.9 -108.774 -241.39 40.6751 -412.217 PRESSAVG: 2835700 609.804 -29.9385 -114.928 -29.9385 458.531 127.084 -105.599 125.412 -1207.52 GPRESSAVG: 2835700 617.754 -27.9346 -120.297 -20.1922 455.33 136.352 -112.591 128.473 -1210.61 ENERGY: 2835700 6272.2764 12253.7150 5036.1862 233.3125 -113723.1685 1461.9098 2.0111 0.0000 35223.5463 -53240.2111 308.6068 -88463.7574 -53046.8670 308.7416 -11405.7763 696.3381 454985.3586 -46.3953 -45.8409 SMD 2835800 -16.2656 -6.73748 -23.0334 0 -0 18.5438 PRESSURE: 2835800 -12122 -48.4397 131.485 -48.4397 -11889.8 -264.286 136.751 -262.97 -13428.8 GPRESSURE: 2835800 374.287 -92.2282 110.014 -133.161 299.811 -243.253 142.748 -66.1594 -1268.83 PRESSAVG: 2835800 663.906 34.6483 -26.7246 34.6483 469.332 111.104 -16.3147 109.48 -1120.47 GPRESSAVG: 2835800 665.299 31.6453 -29.8315 28.3994 478.31 96.483 -8.97654 118.467 -1119 ENERGY: 2835800 6438.6607 12134.8897 5047.5901 240.9377 -113465.0629 1182.2884 1.5585 0.0000 35059.1435 -53359.9943 307.1664 -88419.1378 -53169.9128 307.5062 -12480.1882 -198.2451 455658.3644 4.2569 8.2026 SMD 2835900 -16.0542 -6.72624 -23.3049 0 -0 112.525 PRESSURE: 2835900 -12192.5 -168.877 -278.317 -168.877 -12086.6 130.448 -264.274 133.553 -13773.2 GPRESSURE: 2835900 171.991 -90.1713 -356.486 -175.538 163.499 197.59 -268.45 307.655 -1532.14 PRESSAVG: 2835900 637.794 -90.7389 -42.5438 -90.7389 597.009 -28.0174 -37.4472 -28.5711 -1216.33 GPRESSAVG: 2835900 628.177 -103.897 -39.0993 -83.0244 606.248 -18.8731 -39.4753 -42.0372 -1213.97 ENERGY: 2835900 6327.2079 12331.1145 5059.6322 252.6808 -113575.0298 1180.9522 1.5630 0.0000 35098.9983 -53322.8810 307.5156 -88421.8792 -53123.9614 308.2215 -12684.0694 -398.8817 455543.1849 6.1581 6.8176 SMD 2836000 -15.9218 -6.67062 -23.4376 0 -0 158.263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2836000 -11987.2 331.507 -64.7717 331.507 -11995.3 -186.452 -67.9 -176.497 -13407 GPRESSURE: 2836000 577.823 184.169 -149.933 295.941 477.158 -145.152 8.32265 -76.4242 -1146.83 PRESSAVG: 2836000 689.064 -74.5303 -50.4333 -74.5303 562.26 108.729 -46.2127 113.372 -1161.98 GPRESSAVG: 2836000 691.378 -57.5292 -43.892 -83.4701 555.204 101.129 -44.4715 120.459 -1161.03 TIMING: 2836000 CPU: 36167, 0.0230703/step Wall: 36167, 0.0230703/step, 28.3444 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2836000 6406.6510 12168.3487 5029.5903 245.0108 -113933.2724 1538.3020 0.7001 0.0000 35141.7178 -53402.9518 307.8899 -88544.6696 -53215.0503 308.5337 -12463.1758 -30.6168 455218.3819 29.7822 28.5169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2836000 WRITING COORDINATES TO DCD FILE AT STEP 2836000 WRITING COORDINATES TO RESTART FILE AT STEP 2836000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2836000 FINISHED WRITING RESTART VELOCITIES SMD 2836100 -15.745 -6.39978 -23.2295 0 -0 85.6459 PRESSURE: 2836100 -11646.1 -149.377 81.4494 -149.377 -11555.3 298.358 84.3989 307.302 -13642.8 GPRESSURE: 2836100 865.204 -146.639 -28.2756 -167.223 799.656 233.039 -90.1454 175.116 -1151.41 PRESSAVG: 2836100 660.241 -2.46558 -1.14963 -2.46558 534.728 137.773 -2.16431 149.232 -1204.64 GPRESSAVG: 2836100 656.859 -3.28562 -15.8362 7.82092 529.847 140.677 -12.2137 156.762 -1200.5 ENERGY: 2836100 6400.3105 12125.7628 5000.5114 249.0381 -113635.4877 1273.5836 0.9085 0.0000 35183.4112 -53401.9617 308.2552 -88585.3729 -53216.1311 308.2900 -12281.3902 171.1511 456113.0131 -3.2249 -4.5967 SMD 2836200 -15.3595 -6.95771 -22.9812 0 0 -0.973836 PRESSURE: 2836200 -11538 229.329 -112.755 229.329 -11528.1 364.613 -117.334 363.616 -13273.2 GPRESSURE: 2836200 654.099 89.8655 -180.027 48.2194 760.417 63.6199 -164.936 369.046 -979.562 PRESSAVG: 2836200 606.398 104.762 -27.3496 104.762 488.026 74.0365 -27.5553 78.0611 -1187.61 GPRESSAVG: 2836200 610.688 102.593 -21.5536 101.554 484.863 78.2499 -18.5217 65.7068 -1192.46 ENERGY: 2836200 6366.7963 12182.7497 5065.7391 266.6724 -113689.2447 1321.5235 2.1172 0.0000 35082.3947 -53401.2518 307.3701 -88483.6465 -53213.0718 308.6558 -12113.1120 144.9848 455159.3837 -31.0634 -32.3022 SMD 2836300 -15.2486 -6.62192 -22.7256 0 0 -90.0977 PRESSURE: 2836300 -12199.7 -74.7894 -126.415 -74.7894 -12085.7 128.336 -126.472 126.237 -13812.5 GPRESSURE: 2836300 -152.782 -33.3091 -124.818 50.1714 162.137 27.8121 -22.9768 -123.135 -1804.23 PRESSAVG: 2836300 714.198 -70.467 -74.345 -70.467 500.394 74.7478 -76.7603 70.9848 -1187.83 GPRESSAVG: 2836300 710.608 -69.3596 -77.7952 -68.7662 501.498 64.7225 -76.8991 76.0329 -1196.2 ENERGY: 2836300 6537.2948 12100.4815 5041.5768 239.4563 -113495.2920 1190.5271 1.8910 0.0000 35088.0182 -53296.0463 307.4194 -88384.0645 -53115.2644 307.7193 -12699.2937 -598.2909 456154.1471 8.9197 5.3027 SMD 2836400 -15.2415 -7.27384 -22.4815 0 0 -175.261 PRESSURE: 2836400 -11649.8 -150.576 267.568 -150.576 -11632.4 514.758 268.144 503.512 -13311.5 GPRESSURE: 2836400 578.58 -74.2375 139.959 -69.1238 592.622 295.302 136.984 209.292 -1077.05 PRESSAVG: 2836400 613.869 -75.7062 -26.2165 -75.7062 632.848 87.4846 -27.1473 83.8094 -1197.11 GPRESSAVG: 2836400 617.819 -71.4372 -20.4963 -78.5027 633.852 96.7386 -23.2783 79.7217 -1193.1 ENERGY: 2836400 6487.4937 12247.2067 5054.7519 246.2261 -113470.2703 1117.1649 2.5152 0.0000 35043.7553 -53271.1564 307.0316 -88314.9117 -53095.7438 308.8349 -12197.8925 31.3831 455076.4639 16.5359 19.5243 SMD 2836500 -15.1705 -6.74532 -22.9731 0 0 -4.82852 PRESSURE: 2836500 -10784.2 -204.735 -136.213 -204.735 -11098.9 10.2683 -139.58 9.79377 -13283 GPRESSURE: 2836500 1222.13 -120.043 180.674 -18.637 748.706 99.1849 53.7446 -115.724 -1125.8 PRESSAVG: 2836500 744.802 -122.879 10.1388 -122.879 439.433 125.1 7.92207 116.422 -1152.05 GPRESSAVG: 2836500 741.574 -120.033 15.0392 -124.549 434.009 114.806 -5.81307 118.418 -1150.79 ENERGY: 2836500 6413.2735 12246.4766 5001.1339 254.8630 -113594.8053 1292.0042 0.8982 0.0000 35093.0185 -53293.1375 307.4632 -88386.1560 -53105.2547 307.8924 -11722.0565 281.6785 454313.4394 10.7294 8.2648 SMD 2836600 -15.601 -7.0988 -23.0387 0 -0 17.5956 PRESSURE: 2836600 -12065.6 -366.79 -50.4759 -366.79 -12275.5 243.179 -48.2174 244.608 -13290.1 GPRESSURE: 2836600 239.495 -121.354 244.185 -306.045 -108.939 148.252 79.1379 214.162 -1289.65 PRESSAVG: 2836600 713.529 -107.357 -36.405 -107.357 415.315 63.6101 -35.9733 63.1122 -1142.56 GPRESSAVG: 2836600 710.884 -110.893 -38.1296 -101.662 419.624 75.1134 -24.2496 71.5068 -1136.67 ENERGY: 2836600 6408.9849 12178.7337 4951.9906 239.7208 -113308.0310 910.4684 0.9249 0.0000 35286.4425 -53330.7652 309.1579 -88617.2077 -53143.3503 308.4161 -12543.7124 -386.3634 454538.0355 -4.5705 -2.0551 SMD 2836700 -15.6698 -7.28498 -23.0599 0 -0 24.6463 PRESSURE: 2836700 -11196.3 -271.519 -205.151 -271.519 -12098.7 142.024 -205.642 144.841 -13561.1 GPRESSURE: 2836700 838.636 -105.128 -74.3108 -172.047 427.648 135.24 -106.893 130.905 -1092.82 PRESSAVG: 2836700 760.249 -217.255 18.8746 -217.255 505.232 -11.4381 19.8226 -9.02468 -1209.1 GPRESSAVG: 2836700 768.488 -217.689 8.15322 -230.324 503.317 -11.0382 21.7164 -10.2025 -1206.37 ENERGY: 2836700 6414.6773 12196.0678 5059.7502 242.0178 -113491.9441 1141.4913 1.0552 0.0000 35119.0656 -53317.8188 307.6914 -88436.8844 -53128.3937 308.7914 -12285.3843 57.8228 455359.6414 18.7935 21.8127 SMD 2836800 -15.208 -7.39689 -22.986 0 0 -1.37554 PRESSURE: 2836800 -11037.8 -86.9293 -239.321 -86.9293 -12009.9 502.351 -234.029 516.217 -13463.8 GPRESSURE: 2836800 965.469 102.997 -55.0703 -126.526 454.351 154.075 -20.1973 330.308 -1093.44 PRESSAVG: 2836800 810.417 -133.007 -50.2436 -133.007 316.368 112.209 -45.4933 117.227 -1109.96 GPRESSAVG: 2836800 799.397 -138.897 -44.967 -131.085 321.935 105.72 -51.1851 105.007 -1109.44 ENERGY: 2836800 6466.4021 12239.5747 5061.7042 249.8045 -113596.4020 1196.9263 1.6696 0.0000 35013.4672 -53366.8533 306.7662 -88380.3206 -53174.8100 307.4936 -12170.4820 108.7948 455445.2833 5.6072 3.9654 SMD 2836900 -15.1458 -7.40265 -23.1648 0 -0 60.3646 PRESSURE: 2836900 -11060.9 -7.42644 -129.456 -7.42644 -11680.9 512.151 -126.669 507.06 -12833.3 GPRESSURE: 2836900 1145.52 41.559 -177.622 26.2144 470.004 199.598 -19.5141 220.582 -708.617 PRESSAVG: 2836900 803.007 -131.268 0.454093 -131.268 312.063 113.947 4.78709 118.358 -1080.63 GPRESSAVG: 2836900 807.199 -125.952 1.44662 -122.098 302.901 127.487 -2.7692 114.004 -1085.4 ENERGY: 2836900 6433.6546 12254.1985 5058.1930 239.4380 -113428.5551 949.5442 1.2016 0.0000 35107.2911 -53385.0340 307.5882 -88492.3251 -53194.6371 307.9196 -11858.3929 302.3020 455317.2331 11.4815 8.2344 SMD 2837000 -15.4747 -7.36658 -22.9447 0 0 -16.4451 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2837000 -11001.6 -107.451 -135.843 -107.451 -11717.6 255.785 -128.06 247.732 -13103.5 GPRESSURE: 2837000 1010.57 -84.2693 -170.597 -79.5124 328.844 103.871 18.2401 175.508 -1003.67 PRESSAVG: 2837000 765.137 -55.7872 -73.1908 -55.7872 326.352 98.1269 -67.6031 91.0805 -1134.92 GPRESSAVG: 2837000 770.868 -51.8972 -75.4108 -70.1286 327.726 86.9252 -54.9379 103.037 -1140.16 TIMING: 2837000 CPU: 36190, 0.0229993/step Wall: 36190, 0.0229993/step, 28.2508 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2837000 6441.6712 12112.2586 5066.0731 253.5065 -113508.9384 1135.2414 1.4586 0.0000 35183.9356 -53314.7935 308.2598 -88498.7290 -53126.3418 307.3057 -11940.8875 111.9150 455234.7057 -14.4768 -13.8547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2837000 WRITING COORDINATES TO DCD FILE AT STEP 2837000 WRITING COORDINATES TO RESTART FILE AT STEP 2837000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2837000 FINISHED WRITING RESTART VELOCITIES SMD 2837100 -15.433 -7.3884 -22.9899 0 0 -1.09269 PRESSURE: 2837100 -11384.1 -310.609 -298.423 -310.609 -12193.4 -165.707 -296.84 -164.632 -13053.1 GPRESSURE: 2837100 658.535 -86.6374 -28.0843 -185.567 76.6615 -118.431 -105.12 -203.006 -944.277 PRESSAVG: 2837100 733.665 -70.8357 -113.824 -70.8357 310.377 110.463 -109.324 106.504 -1111.5 GPRESSAVG: 2837100 732.089 -76.2908 -115.519 -63.0519 307.016 113.836 -109.928 107.366 -1106.59 ENERGY: 2837100 6491.9059 12076.1391 5009.1230 240.6463 -113444.1271 1028.1525 1.1460 0.0000 35274.0210 -53322.9934 309.0490 -88597.0143 -53137.8302 308.2705 -12210.2066 -69.6933 455600.6134 -22.4874 -22.4944 SMD 2837200 -15.6022 -7.1764 -22.7754 0 0 -75.9505 PRESSURE: 2837200 -12130.7 9.20946 -484.86 9.20946 -12035 259.668 -480.407 264.518 -12849.8 GPRESSURE: 2837200 379.645 78.1758 -296.603 16.1984 190.183 30.0646 -278.868 200.518 -765.11 PRESSAVG: 2837200 655.686 -62.4309 -150.987 -62.4309 261.163 -4.74067 -147.404 -0.8286 -891.675 GPRESSAVG: 2837200 659.254 -63.6623 -147.439 -60.2104 265.396 -2.87465 -146.353 -1.85492 -889.419 ENERGY: 2837200 6478.7989 12259.8519 5000.2688 252.7461 -113348.1977 942.1041 1.8387 0.0000 35004.9949 -53407.5943 306.6920 -88412.5892 -53225.5083 307.7709 -12338.5295 -65.0936 455725.2598 8.3915 11.7437 SMD 2837300 -15.6861 -7.33208 -22.8277 0 0 -58.1223 PRESSURE: 2837300 -12297.5 12.9511 -179.289 12.9511 -12600.9 336.862 -168.564 343.746 -12942.6 GPRESSURE: 2837300 164.356 106.134 -40.7576 30.9828 -122.675 90.1473 -185.553 267.893 -769.517 PRESSAVG: 2837300 650.473 13.9201 -152.648 13.9201 309.729 115.552 -144.177 123.405 -935.647 GPRESSAVG: 2837300 649.349 10.4606 -149.879 20.927 325.584 107.259 -129.948 124.068 -943.789 ENERGY: 2837300 6505.6713 12162.6380 4983.2863 262.8033 -113354.8504 915.7964 3.2518 0.0000 35130.6317 -53390.7716 307.7927 -88521.4032 -53197.2416 308.3536 -12613.6911 -242.6121 454971.9022 8.1848 10.3813 SMD 2837400 -15.7704 -7.5766 -22.8238 0 0 -59.8251 PRESSURE: 2837400 -11910.5 129.178 -125.234 129.178 -12285.5 46.0186 -117.009 50.3348 -13480.1 GPRESSURE: 2837400 161.294 -86.2566 -212.296 -5.52744 274.154 -69.3619 -61.1096 -70.9766 -1190.64 PRESSAVG: 2837400 543.134 65.0222 -127.703 65.0222 430.241 178.12 -118.802 180.773 -953.829 GPRESSAVG: 2837400 535.403 68.7316 -134.861 54.5098 415.224 178.18 -138.734 172.396 -940.722 ENERGY: 2837400 6377.5939 12194.6582 5077.5621 251.4149 -113414.7731 991.9371 3.5708 0.0000 35122.5420 -53395.4940 307.7219 -88518.0360 -53208.8789 307.8067 -12558.7055 -251.7307 455061.7499 6.5153 3.3019 SMD 2837500 -15.8033 -7.457 -22.6625 0 0 -116.191 PRESSURE: 2837500 -11900.4 456.906 -143.998 456.906 -12349.8 142.812 -126.93 142.16 -13089 GPRESSURE: 2837500 411.022 356.125 -151.814 74.2181 62.6493 77.6443 -39.8696 79.3031 -1092.55 PRESSAVG: 2837500 732.108 11.349 -125.318 11.349 210.421 77.4729 -111.497 78.0255 -976.81 GPRESSAVG: 2837500 736.223 11.1992 -120.036 15.3288 209.94 90.1552 -93.3749 74.999 -983.293 ENERGY: 2837500 6405.2188 12226.0036 5048.5858 227.6609 -113412.7374 1063.6135 2.4631 0.0000 35046.9695 -53392.2222 307.0597 -88439.1916 -53204.2586 308.5088 -12446.4269 -206.2936 456077.0119 -11.4269 -12.3766 SMD 2837600 -15.8284 -7.33685 -22.8323 0 0 -57.552 PRESSURE: 2837600 -11258.3 117.806 -163.137 117.806 -11452.6 96.9979 -147.368 105.627 -13088.8 GPRESSURE: 2837600 1143.47 13.9845 -233.139 41.2451 928.584 8.13265 -201.866 -38.1359 -1115.68 PRESSAVG: 2837600 662.723 -52.3478 -91.2136 -52.3478 332.257 92.8357 -72.7125 98.8502 -1043.67 GPRESSAVG: 2837600 668.703 -51.0017 -99.2303 -56.0106 328.777 82.2147 -71.6783 119.613 -1049.46 ENERGY: 2837600 6405.6336 12148.3413 4961.3858 234.3053 -113766.6300 1366.7487 2.3787 0.0000 35177.4999 -53470.3367 308.2034 -88647.8366 -53286.4190 307.6654 -11933.2483 318.7900 455603.0889 -16.2310 -17.3277 SMD 2837700 -15.7593 -7.09685 -22.9623 0 0 -12.7511 PRESSURE: 2837700 -11793.5 92.6469 246.325 92.6469 -11806.3 62.9839 254.502 72.2806 -13409.4 GPRESSURE: 2837700 524.085 -47.7355 336.902 -10.5774 348.925 27.0639 104.852 -145.851 -1426.57 PRESSAVG: 2837700 823.311 6.03547 -135.482 6.03547 397.733 48.1623 -123.094 57.2662 -1230.72 GPRESSAVG: 2837700 812.663 16.8344 -122.96 14.166 399.492 51.5427 -135.528 43.7343 -1221.44 ENERGY: 2837700 6391.7540 12210.3962 5078.8675 248.9292 -113559.6620 1186.3120 1.2457 0.0000 35035.6513 -53406.5061 306.9606 -88442.1574 -53217.2280 308.1103 -12336.3854 -184.5189 456551.9198 -3.2239 -3.0948 SMD 2837800 -15.7618 -7.17264 -23.1053 0 -0 36.5684 PRESSURE: 2837800 -11126 0.29134 -313.63 0.29134 -11913.7 188.545 -311.334 201.976 -13279.8 GPRESSURE: 2837800 1294.15 -167.624 -136.431 151.856 429.852 48.7541 -360.86 -30.3786 -1167.72 PRESSAVG: 2837800 770.334 -39.001 -131.072 -39.001 334.985 38.3668 -125.434 49.9162 -1132.28 GPRESSAVG: 2837800 775.746 -46.3046 -139.87 -43.3172 342.446 39.6113 -125.251 57.1986 -1130.53 ENERGY: 2837800 6419.1258 12116.0572 5040.2825 235.2563 -113680.5295 1340.9187 1.2233 0.0000 35152.9729 -53374.6929 307.9885 -88527.6658 -53187.7810 308.4768 -12106.4831 185.4266 455535.8558 -8.9859 -4.1138 SMD 2837900 -15.659 -7.23685 -23.2589 0 -0 89.5903 PRESSURE: 2837900 -11721.4 -25.2263 -91.7727 -25.2263 -12096.5 398.573 -96.1115 411.014 -13994.2 GPRESSURE: 2837900 598.499 145.061 82.4877 104.664 136.684 317.83 -57.8367 208.37 -1809.23 PRESSAVG: 2837900 704.163 -1.26224 -164.019 -1.26224 364.775 70.2799 -163.158 85.6914 -1152.39 GPRESSAVG: 2837900 702.634 -4.82833 -162.677 0.347624 355.809 80.0606 -160.375 86.0032 -1154.76 ENERGY: 2837900 6370.3550 12241.2210 5080.8985 244.0945 -113595.0925 1240.7742 2.2636 0.0000 35094.6806 -53320.8051 307.4778 -88415.4857 -53134.8808 307.7642 -12604.0388 -358.0163 456601.6836 -27.8171 -32.1050 SMD 2838000 -15.4563 -6.7584 -22.9975 0 0 -1.5785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2838000 -11396.4 31.1628 -171.114 31.1628 -12044.8 140.307 -171.546 144.566 -13639.4 GPRESSURE: 2838000 919.211 -101.771 -139.986 8.75482 416.254 111.009 -200.153 115.205 -1000.83 PRESSAVG: 2838000 796.938 -17.2152 -183.876 -17.2152 425.291 80.4495 -186.275 89.1885 -1174.12 GPRESSAVG: 2838000 796.525 -22.0169 -181.666 -23.0215 432.644 68.4455 -191.05 84.5795 -1173.61 TIMING: 2838000 CPU: 36213, 0.0230932/step Wall: 36213, 0.0230932/step, 28.3597 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2838000 6392.6099 12248.8215 5048.4456 237.9859 -113751.0006 1405.2518 0.2519 0.0000 35074.8050 -53342.8289 307.3036 -88417.6339 -53161.4664 308.3509 -12360.2049 111.5455 455445.5687 16.0358 18.5189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2838000 WRITING COORDINATES TO DCD FILE AT STEP 2838000 WRITING COORDINATES TO RESTART FILE AT STEP 2838000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2838000 FINISHED WRITING RESTART VELOCITIES SMD 2838100 -15.1578 -6.51056 -22.6295 0 0 -129.769 PRESSURE: 2838100 -11268.7 -178.277 64.1103 -178.277 -11968.8 0.586324 65.332 1.10379 -13391.4 GPRESSURE: 2838100 820.218 -244.111 155.044 -174.048 260.444 -145.543 38.4016 188.927 -1147.48 PRESSAVG: 2838100 839.302 -8.50411 -72.7235 -8.50411 421.991 54.3728 -71.8083 57.4117 -1190.28 GPRESSAVG: 2838100 838.319 -6.1545 -71.9599 -0.602588 412.648 55.286 -76.2855 51.3727 -1190.26 ENERGY: 2838100 6366.4978 12200.6647 5065.7531 226.9831 -113830.1675 1549.7559 0.4562 0.0000 35089.8589 -53330.1979 307.4355 -88420.0568 -53144.6019 309.0412 -12209.6185 -22.2729 455804.5418 23.6704 20.2365 SMD 2838200 -14.9689 -7.14745 -22.8034 0 0 -69.6748 PRESSURE: 2838200 -11191.9 -163.522 -295.422 -163.522 -12100.8 -99.6763 -301.047 -94.949 -13025.2 GPRESSURE: 2838200 1328.65 -179.564 33.8812 -105.369 459.169 -172.454 -20.1335 -159.533 -780.187 PRESSAVG: 2838200 742.436 -28.7933 -28.1374 -28.7933 269.177 10.2077 -30.1395 15.7441 -1114.72 GPRESSAVG: 2838200 741.618 -23.5688 -34.4158 -30.9181 279.251 2.4069 -23.4532 26.5264 -1122.31 ENERGY: 2838200 6303.2082 12104.7192 5057.5264 249.5160 -113892.0986 1509.6679 1.0520 0.0000 35237.6084 -53428.8006 308.7300 -88666.4090 -53240.0477 307.9880 -12105.9896 335.8789 455992.5314 -34.3692 -33.8135 SMD 2838300 -15.316 -7.5691 -23.11 0 -0 36.4928 PRESSURE: 2838300 -11453.5 -44.5078 -307.026 -44.5078 -12125.7 158.782 -311.796 168.01 -13291.3 GPRESSURE: 2838300 736.62 81.0743 -337.271 -109.861 180.557 100.826 -250.348 41.8875 -1197.41 PRESSAVG: 2838300 654.876 -76.202 -137.052 -76.202 361.236 21.4696 -138.875 28.1056 -1007.37 GPRESSAVG: 2838300 659.001 -70.8897 -138.445 -82.9535 356.06 27.7506 -143.401 28.5665 -1005.1 ENERGY: 2838300 6361.1604 12359.9163 5062.9678 235.0845 -113746.3635 1434.1331 1.0708 0.0000 34873.8234 -53418.2073 305.5428 -88292.0307 -53238.8691 307.1538 -12290.1597 -93.4103 456665.2882 2.9136 3.3203 SMD 2838400 -15.5843 -7.58136 -23.3333 0 -0 113.712 PRESSURE: 2838400 -11603.7 152.069 62.6134 152.069 -11995.8 -59.7578 60.1499 -53.5974 -12947.5 GPRESSURE: 2838400 525.55 148.815 -51.596 351.085 346.338 -37.0472 -168.048 -172.763 -824.597 PRESSAVG: 2838400 653.356 12.6044 -93.2716 12.6044 334.008 54.7593 -99.4616 61.77 -1008.13 GPRESSAVG: 2838400 649.356 9.34353 -86.4748 12.8191 332.83 56.5301 -95.4238 49.6194 -1007.47 ENERGY: 2838400 6376.4975 12207.6637 5010.0603 230.3783 -113802.5746 1401.8813 0.3248 0.0000 35095.1876 -53480.5812 307.4822 -88575.7687 -53295.1209 307.9128 -12182.3282 15.7636 456266.8842 -6.9236 -8.4296 SMD 2838500 -15.8254 -7.79911 -23.0206 0 -0 4.71946 PRESSURE: 2838500 -11555.5 5.92696 -347.865 5.92696 -11909.1 -128.789 -351.805 -130.319 -13196.5 GPRESSURE: 2838500 626.118 223.365 -289.284 32.3713 365.94 -211.323 -365.753 -73.7471 -962.478 PRESSAVG: 2838500 611.211 -28.9351 -83.6922 -28.9351 354.49 16.4379 -87.1941 22.2627 -994.174 GPRESSAVG: 2838500 613.885 -44.3446 -88.8579 -23.9978 363.042 8.52924 -97.7113 40.4922 -993.903 ENERGY: 2838500 6338.5670 12351.2718 5079.1802 238.1284 -113631.8270 1284.0346 0.8751 0.0000 34864.1976 -53475.5723 305.4584 -88339.7698 -53292.7615 306.7497 -12220.3631 9.8599 456618.6546 -9.4910 -5.6587 SMD 2838600 -15.9133 -7.79649 -22.662 0 0 -120.199 PRESSURE: 2838600 -11887.2 187.471 -13.2581 187.471 -12091.8 -225.578 -10.1779 -230.538 -13888 GPRESSURE: 2838600 437.714 4.0929 -105.263 125.29 270.123 -158.13 -20.1123 -77.9435 -1400.1 PRESSAVG: 2838600 738.245 85.2979 -70.171 85.2979 345.538 -3.76192 -70.5181 -8.75615 -1020.91 GPRESSAVG: 2838600 742.314 94.3472 -69.3538 85.8114 338.391 0.930338 -63.8333 -15.4192 -1018.41 ENERGY: 2838600 6481.3635 12113.9667 5042.5671 247.9167 -113745.1826 1343.0891 1.5823 0.0000 35058.5540 -53456.1432 307.1612 -88514.6972 -53271.9956 307.5835 -12622.3424 -230.7541 456785.9558 20.9580 20.7636 SMD 2838700 -15.7804 -7.60394 -22.6073 0 0 -139.564 PRESSURE: 2838700 -11401.3 176.558 -65.6277 176.558 -11722 -189.621 -60.5069 -193.046 -13168.1 GPRESSURE: 2838700 762.497 -112.321 42.2373 54.624 667.755 -107.253 -2.75597 39.5303 -847.756 PRESSAVG: 2838700 740.093 33.78 8.35587 33.78 285.55 32.7309 11.088 29.2949 -1042.68 GPRESSAVG: 2838700 725.198 41.8088 11.1591 34.4319 281.043 34.6357 22.0823 27.1869 -1041.75 ENERGY: 2838700 6408.2178 12263.0714 5059.0591 243.1995 -113490.4971 1162.3103 2.6180 0.0000 34892.3000 -53459.7209 305.7046 -88352.0209 -53275.3854 307.1327 -12097.1283 194.1652 457074.0551 -5.6806 -11.8358 SMD 2838800 -15.6713 -7.30932 -23.0235 0 -0 4.702 PRESSURE: 2838800 -11609.8 217.773 212.122 217.773 -12223.2 -249.171 215.103 -257.46 -13036 GPRESSURE: 2838800 724.61 61.2753 20.2366 -30.4235 119.537 -35.0985 5.43407 -67.6325 -671.563 PRESSAVG: 2838800 768.439 -35.7623 39.9956 -35.7623 296.504 -78.0267 45.3134 -86.3234 -1083.32 GPRESSAVG: 2838800 772.304 -34.9853 43.0171 -33.8332 301.134 -71.4395 34.0959 -83.9159 -1087.54 ENERGY: 2838800 6391.5204 12188.6673 5051.1680 240.0301 -113907.7635 1558.2560 1.3021 0.0000 34975.3878 -53501.4317 306.4326 -88476.8194 -53309.4510 306.9197 -12289.6957 57.5281 456531.5085 -6.1274 -4.6998 SMD 2838900 -15.5081 -7.29405 -23.0539 0 -0 14.9174 PRESSURE: 2838900 -11628.4 213.596 267.326 213.596 -11799.6 -229.423 266.943 -235.332 -13135 GPRESSURE: 2838900 981.611 192.984 258.309 216.943 526.438 -126.606 82.7738 56.578 -949.548 PRESSAVG: 2838900 738.844 77.7169 101.998 77.7169 247.782 -40.6559 102.258 -44.7697 -1062.04 GPRESSAVG: 2838900 748.382 74.0529 92.3772 67.8356 241.813 -43.659 102.234 -39.6814 -1064.35 ENERGY: 2838900 6307.7796 12226.0123 5068.1602 240.8774 -113874.3563 1438.0713 1.0630 0.0000 35047.1170 -53545.2755 307.0610 -88592.3925 -53360.1994 306.3005 -12187.6601 186.1670 456134.1199 -25.1392 -24.7186 SMD 2839000 -15.4607 -7.58091 -23.2671 0 -0 88.6042 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2839000 -11154.1 -39.3444 -26.5027 -39.3444 -12154.5 11.4885 -28.2042 9.41155 -12952.9 GPRESSURE: 2839000 1016.23 26.754 -82.1155 -95.4524 326.255 281.901 48.2266 303.245 -629.978 PRESSAVG: 2839000 803.826 74.9387 37.1094 74.9387 290.878 -26.9908 36.5359 -32.1441 -1090.44 GPRESSAVG: 2839000 787.494 75.264 50.1587 86.9155 291.332 -38.416 40.829 -28.3127 -1086.47 TIMING: 2839000 CPU: 36236, 0.0229433/step Wall: 36236, 0.0229433/step, 28.1693 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2839000 6307.7725 12214.6134 5152.6528 233.7362 -114130.9577 1494.5607 1.4152 0.0000 35231.4853 -53494.7217 308.6764 -88726.2070 -53306.9747 308.2036 -12087.1375 237.5007 455104.1050 1.4207 -2.5466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2839000 WRITING COORDINATES TO DCD FILE AT STEP 2839000 WRITING COORDINATES TO RESTART FILE AT STEP 2839000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2839000 FINISHED WRITING RESTART VELOCITIES SMD 2839100 -15.1044 -7.52944 -23.051 0 -0 13.2151 PRESSURE: 2839100 -12019.5 -188.058 51.7844 -188.058 -12496.8 -261.034 54.5084 -265.686 -13833.7 GPRESSURE: 2839100 104.251 -263.302 101.204 -280.019 -306.361 -69.7539 -17.4369 -61.7788 -1747.9 PRESSAVG: 2839100 817.687 -34.8732 -67.4539 -34.8732 397.092 -101.853 -68.5642 -104.393 -1127.17 GPRESSAVG: 2839100 826.052 -25.1645 -90.934 -36.3558 400.666 -85.1523 -61.833 -116.517 -1130.67 ENERGY: 2839100 6400.9442 12260.4176 5019.8992 239.9754 -113891.1765 1231.0628 0.9744 0.0000 35205.9406 -53531.9624 308.4526 -88737.9030 -53341.6812 308.4483 -12783.3643 -650.0047 456564.3099 29.2016 32.0154 SMD 2839200 -14.6468 -7.4473 -23.1823 0 -0 58.479 PRESSURE: 2839200 -11205.5 -260.578 -113.46 -260.578 -11606.9 -7.61272 -110.756 -10.31 -12838.6 GPRESSURE: 2839200 1024.52 -195.419 76.4875 -299.373 679.046 0.861276 -81.0003 108.246 -723.376 PRESSAVG: 2839200 813.201 20.7984 -51.1922 20.7984 345.8 -75.486 -48.2863 -80.6999 -1177.52 GPRESSAVG: 2839200 815.828 -2.02513 -33.9169 14.1646 344.404 -80.7404 -61.0341 -73.316 -1169.24 ENERGY: 2839200 6417.5030 12074.0115 5096.8747 232.4685 -114290.6998 1669.8511 1.5401 0.0000 35232.4947 -53565.9562 308.6852 -88798.4509 -53385.0865 308.2910 -11883.6874 326.7299 455492.5893 -6.1745 -3.0043 LDB: ============= START OF LOAD BALANCING ============== 36248.2 LDB: ============== END OF LOAD BALANCING =============== 36248.2 SMD 2839300 -14.8417 -7.53919 -23.248 0 -0 80.9445 PRESSURE: 2839300 -11407 -51.9325 -160.525 -51.9325 -11499.2 29.6422 -161.054 34.5079 -13285.3 GPRESSURE: 2839300 676.63 89.2985 -143.966 181.807 676.218 72.9071 114.922 -114.24 -1126.69 PRESSAVG: 2839300 727.592 -117.553 -99.0347 -117.553 349.792 -11.52 -97.4386 -4.61157 -1098.01 GPRESSAVG: 2839300 737.258 -102.381 -100.616 -115.724 341.337 -11.7007 -91.0248 -8.80644 -1100.97 ENERGY: 2839300 6324.1897 12273.6546 5087.6453 252.7855 -113944.4920 1430.7207 0.8400 0.0000 34965.2734 -53609.3828 306.3440 -88574.6562 -53424.6930 308.1093 -12063.8186 75.3857 455530.7737 -6.8738 -7.4587 LDB: ============= START OF LOAD BALANCING ============== 36250.5 LDB: TIME 36250.5 LOAD: AVG 1.50945 MAX 1.54894 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22778 LDB: TIME 36250.5 LOAD: AVG 1.50945 MAX 1.54894 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22778 LDB: ============== END OF LOAD BALANCING =============== 36250.5 SMD 2839400 -14.7975 -7.26929 -23.2135 0 -0 68.6198 PRESSURE: 2839400 -11514.7 118.189 172.644 118.189 -11843.6 271.59 169.656 278.273 -13135.5 GPRESSURE: 2839400 809.667 53.0439 -12.319 0.0700799 368.575 105.496 -100.387 139.502 -1116.82 PRESSAVG: 2839400 803.37 61.7483 -29.3586 61.7483 366.434 -18.397 -34.2086 -12.1138 -1218.7 GPRESSAVG: 2839400 804.829 61.0125 -30.1501 58.7902 373.426 -21.6824 -33.9225 -10.7634 -1218.45 ENERGY: 2839400 6298.0687 12219.6605 5049.9982 258.7851 -113903.6563 1337.3951 1.9923 0.0000 35131.6418 -53606.1147 307.8016 -88737.7564 -53418.2848 307.4585 -12164.5986 20.4736 456213.9813 -16.2980 -13.3986 SMD 2839500 -14.7743 -7.44466 -22.8358 0 0 -62.9506 PRESSURE: 2839500 -11893.6 2.7874 369.641 2.7874 -12138.9 275.868 368.639 273.789 -13340.3 GPRESSURE: 2839500 527.921 -58.2342 246.734 -98.1832 345.857 147.838 377.662 191.201 -1090.47 PRESSAVG: 2839500 664.261 -14.391 -20.5034 -14.391 562.331 -124.251 -22.0844 -123.88 -1132.51 GPRESSAVG: 2839500 657.629 -19.1409 -25.4378 1.531 558.843 -115.605 -27.0434 -127.338 -1133.35 ENERGY: 2839500 6397.9764 12147.0830 5065.8268 224.2132 -114060.9564 1424.4554 1.4674 0.0000 35251.9673 -53547.9670 308.8558 -88799.9343 -53363.3837 307.7198 -12457.5995 -72.2317 455183.2902 31.3609 27.7081 SMD 2839600 -15.0198 -7.6246 -23.0011 0 0 -5.87536 PRESSURE: 2839600 -11815.4 -222.037 18.3976 -222.037 -12161 119.014 20.2797 128.6 -13443.2 GPRESSURE: 2839600 726.952 -173.15 -21.4494 -384.685 254.998 62.0186 -18.7616 -118.755 -1253.85 PRESSAVG: 2839600 706.499 -65.0483 -79.4015 -65.0483 543.323 14.8147 -76.2777 18.671 -1172.86 GPRESSAVG: 2839600 706.505 -59.0514 -75.4295 -86.5794 549.41 9.96215 -64.9381 20.0754 -1172.32 ENERGY: 2839600 6397.1108 12295.4581 5052.5547 243.2234 -113906.4504 1270.1012 1.9105 0.0000 35115.1534 -53530.9383 307.6571 -88646.0916 -53340.7176 308.2393 -12473.1701 -90.6324 455468.9978 25.6530 27.8662 SMD 2839700 -15.335 -7.91817 -23.3152 0 -0 102.885 PRESSURE: 2839700 -12048.6 108.422 87.2353 108.422 -11551.9 73.9937 82.2882 80.5015 -13264 GPRESSURE: 2839700 562.361 30.4435 -24.0151 -140.939 640.124 -145.752 -26.678 -161.688 -920.751 PRESSAVG: 2839700 594.843 -37.0568 5.69295 -37.0568 471.193 10.8289 4.52148 21.1073 -1157.85 GPRESSAVG: 2839700 593 -45.5008 7.33239 -25.5191 465.408 13.3958 -10.7941 2.78639 -1152.66 ENERGY: 2839700 6342.8653 12253.7864 5051.8943 252.8323 -113757.7636 1277.4789 1.1401 0.0000 35016.4498 -53561.3165 306.7924 -88577.7664 -53372.5624 307.6474 -12288.1551 93.9114 455191.7619 -30.6057 -31.4165 SMD 2839800 -15.4425 -7.82722 -22.8513 0 0 -58.6024 PRESSURE: 2839800 -11571.2 227.992 212.146 227.992 -11511.5 -168.373 208.618 -169.525 -13850.8 GPRESSURE: 2839800 922.373 140.147 108.622 83.7949 778.874 -117.305 315.252 -158.714 -1434.55 PRESSAVG: 2839800 691.346 40.6179 41.8835 40.6179 599.8 -6.33426 36.7328 -6.10755 -1202.54 GPRESSAVG: 2839800 692.852 38.7043 42.9192 30.6675 604.891 -4.9683 47.4135 5.06392 -1213.94 ENERGY: 2839800 6338.6466 12354.6748 4947.1173 234.3561 -113724.8280 1338.1121 3.3509 0.0000 35055.5380 -53453.0322 307.1348 -88508.5702 -53271.2671 307.4336 -12311.1857 88.8984 456251.9507 29.5346 27.9351 SMD 2839900 -15.3177 -7.7913 -22.8666 0 0 -53.6414 PRESSURE: 2839900 -11792.6 -42.7828 -285.563 -42.7828 -11685.5 -20.361 -293.602 -19.4123 -13428.4 GPRESSURE: 2839900 368.656 50.0465 -251.604 28.4056 502.7 -200.138 -180.84 -104.581 -1157.48 PRESSAVG: 2839900 633.243 -90.4731 -198.98 -90.4731 577.242 -23.809 -205.091 -23.1152 -1190.99 GPRESSAVG: 2839900 625.178 -85.2084 -199.717 -86.689 572.377 -30.9349 -204.145 -13.6813 -1191.83 ENERGY: 2839900 6340.6908 12294.1884 5031.4090 251.5009 -113799.7502 1360.4455 1.9751 0.0000 35113.1097 -53406.4309 307.6392 -88519.5406 -53225.9505 307.2516 -12302.1826 -95.3758 456435.0326 6.4970 1.9076 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2840000 -15.369 -7.63713 -23.5413 0 -0 180.388 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2840000 -11172.4 17.4924 188.078 17.4924 -11085.4 151.594 178.683 159.197 -13306.5 GPRESSURE: 2840000 951.441 -232.652 45.6276 -101.43 922.293 299.762 111.017 214.694 -925.833 PRESSAVG: 2840000 599.995 5.94574 19.4141 5.94574 601.264 101.461 8.15094 104.525 -1226.11 GPRESSAVG: 2840000 597.871 15.6463 19.9421 11.1104 599.366 102.865 -1.40568 103.319 -1213.61 TIMING: 2840000 CPU: 36259, 0.023003/step Wall: 36259, 0.023003/step, 28.2362 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840000 6337.2790 12293.3752 5036.4256 257.8754 -113794.7948 1406.1500 1.8145 0.0000 35158.8331 -53303.0419 308.0398 -88461.8750 -53120.1097 308.7181 -11854.7773 315.9673 456414.9323 -8.2828 -5.4581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2840000 WRITING COORDINATES TO DCD FILE AT STEP 2840000 WRITING COORDINATES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART VELOCITIES SMD 2840100 -15.3523 -7.28115 -23.178 0 -0 53.861 PRESSURE: 2840100 -11471.4 -28.0695 -46.1956 -28.0695 -11339.9 132.093 -47.6338 138.577 -13300.3 GPRESSURE: 2840100 623.214 70.2099 21.8915 150.972 791.636 86.7438 32.3756 206.08 -1392.28 PRESSAVG: 2840100 716.834 22.8612 -8.71281 22.8612 533.532 68.6038 -14.4625 75.9361 -1239.68 GPRESSAVG: 2840100 727.165 15.8975 -4.77208 19.4412 534.568 64.6981 -4.54404 72.6745 -1247.85 ENERGY: 2840100 6330.7234 12150.4005 5041.3493 254.6365 -113654.3538 1399.2870 0.8220 0.0000 35250.1500 -53226.9850 308.8399 -88477.1351 -53036.5536 308.7602 -12037.2066 7.5221 456654.4570 3.5635 4.6288 SMD 2840200 -15.0043 -6.83025 -22.5048 0 0 -180.371 PRESSURE: 2840200 -11316.3 -188.01 75.3431 -188.01 -11423.2 227.628 75.748 239.075 -13468.1 GPRESSURE: 2840200 676.503 205.794 1.33032 -10.2305 699.884 54.8471 51.8668 111.926 -1434.15 PRESSAVG: 2840200 772.871 15.6416 -20.0651 15.6416 555.263 12.0583 -19.8467 20.8023 -1247.45 GPRESSAVG: 2840200 762.619 11.221 -22.9289 22.6532 562.324 14.6836 -26.4811 20.7227 -1261.68 ENERGY: 2840200 6295.1811 12342.6396 5059.0452 248.3739 -113691.0035 1369.6978 1.1257 0.0000 35144.8886 -53230.0516 307.9177 -88374.9402 -53043.5360 308.5032 -12069.1884 -19.2533 455840.4310 26.8939 21.0863 SMD 2840300 -15.1669 -6.82 -22.6057 0 0 -145.646 PRESSURE: 2840300 -10787 122.551 -542.574 122.551 -11042.9 -224.228 -545.15 -218.701 -13319.6 GPRESSURE: 2840300 1088.94 -33.471 -344.267 26.8323 1018.22 -352.408 -319.408 -185.296 -1264.27 PRESSAVG: 2840300 776.203 34.8026 -75.397 34.8026 582.551 -16.7562 -76.4255 -7.25072 -1341.56 GPRESSAVG: 2840300 780.246 35.9841 -79.2619 39.0624 578.139 -15.6064 -72.3637 -1.9814 -1323.82 ENERGY: 2840300 6379.4881 12225.7521 4978.5868 244.0838 -113602.6964 1211.6080 0.6324 0.0000 35359.4773 -53203.0678 309.7977 -88562.5452 -53009.8128 308.5205 -11716.4932 280.9605 455551.5768 5.7323 11.5226 SMD 2840400 -15.3969 -7.17694 -23.2248 0 -0 69.0594 PRESSURE: 2840400 -11465.7 152.693 -228.63 152.693 -11346.3 -116.159 -232.67 -110.495 -12792.6 GPRESSURE: 2840400 803.872 247.25 7.90888 39.1074 889.726 -29.1687 -188.458 22.1596 -881.801 PRESSAVG: 2840400 715.314 72.4924 -118.356 72.4924 554.47 15.4063 -123.245 21.5687 -1245.96 GPRESSAVG: 2840400 724.57 75.6943 -115.908 60.4632 560.789 19.6566 -128.372 19.8851 -1248.8 ENERGY: 2840400 6361.7228 12169.2479 5065.8593 262.4125 -113757.5764 1391.3100 0.9173 0.0000 35361.9666 -53144.1401 309.8196 -88506.1067 -52953.9481 308.9649 -11868.1936 270.5987 455062.8542 7.9427 12.1855 SMD 2840500 -15.2183 -7.02414 -22.7049 0 0 -111.909 PRESSURE: 2840500 -11961 13.2936 -238.829 13.2936 -12351.9 109.238 -248.714 122.157 -13950.6 GPRESSURE: 2840500 400.942 123.101 -45.3199 109.077 -12.2857 -60.7605 -136.972 124.513 -1550.95 PRESSAVG: 2840500 752.824 77.0465 -61.8567 77.0465 547.153 17.188 -69.7623 26.5349 -1315.21 GPRESSAVG: 2840500 748.831 75.9579 -62.5813 76.5033 543.668 5.46133 -62.0113 17.6239 -1306.85 ENERGY: 2840500 6560.2903 12289.5207 4998.0467 250.9207 -113544.4263 1249.3464 2.0866 0.0000 35031.6462 -53162.5687 306.9255 -88194.2149 -52981.7696 309.2750 -12754.5166 -387.4301 456719.4846 -5.0763 -4.7850 SMD 2840600 -15.1069 -7.02673 -22.9435 0 0 -29.364 PRESSURE: 2840600 -11529.8 10.1652 -483.038 10.1652 -11751.7 273.49 -483.204 282.844 -13542.6 GPRESSURE: 2840600 781.551 180.983 -381.757 269.317 545.442 43.6624 -119.382 -70.3887 -1156.98 PRESSAVG: 2840600 722.946 156.821 -85.1273 156.821 512.923 -28.4658 -89.7137 -19.2841 -1223.86 GPRESSAVG: 2840600 726.751 147.984 -88.8391 171.998 515.773 -32.6647 -95.6259 -9.00186 -1230.96 ENERGY: 2840600 6432.0444 12381.5123 5091.3476 245.5557 -113424.9163 1083.8674 0.9931 0.0000 35017.5520 -53172.0438 306.8020 -88189.5959 -52984.7272 308.0458 -12274.6669 56.6716 456412.1559 4.0018 3.8541 SMD 2840700 -15.5459 -7.7063 -23.2112 0 -0 63.3019 PRESSURE: 2840700 -11560.1 -84.9755 -78.9582 -84.9755 -11652.8 -174.122 -82.5257 -163.519 -13312 GPRESSURE: 2840700 755.673 20.8694 75.9644 36.47 478.482 -299.67 23.707 -221.546 -1136.1 PRESSAVG: 2840700 609.753 1.66182 -3.08808 1.66182 511.694 -54.4432 -3.07347 -46.2581 -1154.42 GPRESSAVG: 2840700 608.669 19.9364 1.93198 -15.0839 503.811 -35.8674 1.87515 -52.609 -1159.98 ENERGY: 2840700 6285.8581 12353.9582 5015.8385 253.6438 -113597.8733 1380.2822 0.4462 0.0000 35167.6960 -53140.1503 308.1175 -88307.8464 -52953.1401 308.6992 -12174.9708 32.6855 456183.0478 -10.9920 -15.8328 SMD 2840800 -15.7812 -8.18677 -23.0815 0 -0 17.8844 PRESSURE: 2840800 -11639.5 80.5006 -189.459 80.5006 -11982.7 -18.0981 -201.848 -6.04643 -13313.1 GPRESSURE: 2840800 680.451 -137.528 -7.77424 -9.10396 238.105 -11.3222 50.1934 -95.8466 -1099.6 PRESSAVG: 2840800 788.906 -15.0643 -17.6262 -15.0643 340.33 -2.32427 -25.6094 6.62344 -1143.12 GPRESSAVG: 2840800 783.954 -26.8478 -20.818 -14.5277 338.562 -5.36066 -32.1828 8.17276 -1141.18 ENERGY: 2840800 6389.8284 12385.7700 5041.4764 249.7625 -114006.2629 1528.1752 0.8745 0.0000 35271.1936 -53139.1823 309.0243 -88410.3759 -52953.7025 309.7722 -12311.7420 -60.3492 456251.7647 -4.6275 -6.2223 SMD 2840900 -15.3461 -7.76143 -22.9151 0 0 -40.2598 PRESSURE: 2840900 -11585.2 242.124 34.6743 242.124 -11586.1 -177.458 34.4826 -166.63 -13247.3 GPRESSURE: 2840900 809.298 80.9037 93.0611 159.324 632.883 -218.175 -7.63962 -133.909 -970.5 PRESSAVG: 2840900 674.034 58.0691 -20.6479 58.0691 509.019 -71.2385 -27.003 -59.6907 -1154.78 GPRESSAVG: 2840900 667.862 55.3051 -25.2053 68.2318 511.977 -74.9156 -17.192 -56.8761 -1152.63 ENERGY: 2840900 6372.6763 12249.1719 5035.6494 240.0795 -113483.2388 1204.3680 1.0116 0.0000 35193.4157 -53186.8664 308.3428 -88380.2821 -53004.1014 308.5600 -12139.5401 157.2268 456725.8826 9.4257 9.0683 SMD 2841000 -15.1398 -7.61555 -22.8086 0 0 -77.6216 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2841000 -11367 182.79 -110.895 182.79 -10702.3 361.227 -112.41 372.404 -13261.6 GPRESSURE: 2841000 655.233 69.6652 -100.399 157.122 1061.05 72.9657 -186.896 63.9805 -1023.77 PRESSAVG: 2841000 656.542 69.9069 -8.51123 69.9069 459.374 74.1107 -6.8812 86.5049 -1145.42 GPRESSAVG: 2841000 653.025 81.3127 10.4829 61.8755 459.072 78.2062 -14.7365 71.5282 -1149.42 TIMING: 2841000 CPU: 36281.9, 0.0229022/step Wall: 36281.9, 0.0229022/step, 28.1061 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2841000 6345.2972 12316.3191 5025.9806 256.5123 -113463.9266 1287.1715 1.0824 0.0000 34983.9209 -53247.6427 306.5074 -88231.5636 -53060.6219 308.3733 -11776.9632 230.8361 456312.1582 -9.8360 -12.4417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2841000 WRITING COORDINATES TO DCD FILE AT STEP 2841000 WRITING COORDINATES TO RESTART FILE AT STEP 2841000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2841000 FINISHED WRITING RESTART VELOCITIES SMD 2841100 -15.1028 -7.58994 -22.5345 0 0 -173.188 PRESSURE: 2841100 -11466.4 39.9239 -120.408 39.9239 -11367.4 230.075 -121.454 243.458 -13362.2 GPRESSURE: 2841100 678.501 -2.16946 -106.269 56.5928 435.754 -168.356 -163.782 70.7475 -1044.41 PRESSAVG: 2841100 652.033 132.498 -69.4213 132.498 400.066 13.6428 -70.6307 24.9657 -1062.76 GPRESSAVG: 2841100 658.971 123.68 -79.0224 144.339 392.265 -0.668475 -66.7042 39.2424 -1059.72 ENERGY: 2841100 6341.9852 12278.0811 5065.4317 253.0396 -113534.2677 1222.8891 1.0323 0.0000 35143.7281 -53228.0807 307.9075 -88371.8088 -53043.8765 308.4868 -12065.3431 23.2804 456012.0905 -3.5543 -2.8273 SMD 2841200 -15.173 -7.1011 -22.7969 0 0 -82.3804 PRESSURE: 2841200 -11339.3 76.5288 64.7824 76.5288 -11686.8 397.394 61.9316 408.605 -13271.4 GPRESSURE: 2841200 623.876 -21.8724 -38.4157 148 438.285 273.689 92.983 120.495 -1063.22 PRESSAVG: 2841200 663.62 116.54 -116.064 116.54 478.686 -15.6704 -116.622 -3.20667 -1126.79 GPRESSAVG: 2841200 670.601 120.713 -119.436 114.167 489.424 -9.29761 -117.242 -1.24459 -1118.1 ENERGY: 2841200 6264.4449 12244.5304 5098.3618 236.0978 -113449.1517 1225.5842 0.6202 0.0000 35109.1923 -53270.3201 307.6049 -88379.5124 -53076.7887 308.2520 -12099.1795 -0.3541 455339.9789 5.1733 13.9758 SMD 2841300 -15.5437 -7.39088 -22.6863 0 0 -121.151 PRESSURE: 2841300 -11010.7 243.653 -200.254 243.653 -11977 -190.994 -199.84 -184.668 -13306.4 GPRESSURE: 2841300 1140.58 149.348 -31.548 48.0232 558.844 -369.828 -140.148 -267.849 -1005.03 PRESSAVG: 2841300 662.097 83.6665 2.69745 83.6665 382.212 -26.6096 0.949657 -20.6337 -1110.16 GPRESSAVG: 2841300 663.542 80.3404 9.83503 77.938 391.849 -14.0702 -7.78138 -26.397 -1116.04 ENERGY: 2841300 6333.3524 12204.4357 5068.2120 249.2350 -113768.3698 1539.7495 0.5181 0.0000 35247.6965 -53125.1706 308.8184 -88372.8671 -52940.8804 308.2528 -12098.0217 231.4640 455423.3387 -21.9502 -20.2159 SMD 2841400 -15.647 -7.70989 -22.5842 0 0 -156.938 PRESSURE: 2841400 -11476.6 28.3022 -197.734 28.3022 -11343.3 119.529 -194.973 125.911 -13104.8 GPRESSURE: 2841400 1100.68 -5.57777 -56.3874 116.689 753.725 133.193 -36.6152 -88.1508 -741.424 PRESSAVG: 2841400 704.995 51.9054 -53.68 51.9054 418.642 -30.2142 -49.5709 -22.4261 -1155.55 GPRESSAVG: 2841400 698.181 52.5906 -62.4259 48.8193 417.797 -34.2456 -43.1471 -12.5465 -1152.63 ENERGY: 2841400 6381.8134 12226.5827 4955.0736 260.2616 -113821.6307 1677.6500 0.3273 0.0000 35152.3888 -53167.5333 307.9834 -88319.9221 -52994.1067 309.1895 -11974.9031 370.9924 454762.6964 -10.6377 -12.2185 SMD 2841500 -15.3175 -7.85803 -22.9515 0 0 -29.689 PRESSURE: 2841500 -11810.3 -121.392 -235.516 -121.392 -12122 198.613 -231.568 207.532 -13158.4 GPRESSURE: 2841500 615.905 65.6898 -85.731 141.017 362.158 165.602 -113.094 76.0183 -1242.66 PRESSAVG: 2841500 658.017 55.3856 -37.1895 55.3856 498.052 54.7159 -30.825 63.213 -1129.92 GPRESSAVG: 2841500 670.669 57.1462 -35.7729 66.3723 497.826 55.1797 -26.5788 58.297 -1144.99 ENERGY: 2841500 6366.4292 12232.4281 5060.4730 264.6346 -113520.9648 1260.4868 0.6297 0.0000 35220.1303 -53115.7531 308.5769 -88335.8834 -52930.0487 309.1406 -12363.5364 -88.1998 454722.1551 8.7167 7.8348 SMD 2841600 -15.2447 -7.59908 -23.4637 0 -0 147.902 PRESSURE: 2841600 -11599.6 -64.4343 36.5576 -64.4343 -12558.5 -190.429 41.0669 -190.244 -13740.9 GPRESSURE: 2841600 576.141 -64.6033 143.27 31.0062 101.921 -370.185 -9.02743 -372.973 -1550.4 PRESSAVG: 2841600 640.614 116.6 -19.9705 116.6 525.881 17.3636 -16.2712 24.1379 -1193.69 GPRESSAVG: 2841600 629.285 125.285 -26.3462 117.737 514.629 9.11218 -16.5567 17.1753 -1192.09 ENERGY: 2841600 6412.3224 12350.1480 5021.7949 255.2691 -113102.6569 888.9728 0.9432 0.0000 35099.9141 -53073.2925 307.5236 -88173.2066 -52886.1949 309.1689 -12633.0071 -290.7790 454737.3233 -9.0649 -16.0575 SMD 2841700 -15.3285 -7.30739 -23.3088 0 -0 93.732 PRESSURE: 2841700 -11346.8 -19.7364 -90.7386 -19.7364 -12207.6 -194.93 -91.0606 -192.088 -13524.3 GPRESSURE: 2841700 719.102 18.6753 -121.044 106.664 398.13 -160.154 -160.132 -212.632 -1282.72 PRESSAVG: 2841700 674.277 78.1467 -49.8238 78.1467 526.371 -9.57773 -46.6251 -9.95637 -1075.74 GPRESSAVG: 2841700 666.395 67.8159 -33.0248 62.6228 528.725 -6.48563 -58.79 4.30865 -1070.99 ENERGY: 2841700 6403.8726 12282.2973 4983.0240 221.8627 -113348.5253 1122.4833 1.8921 0.0000 35274.2157 -53058.8775 309.0507 -88333.0932 -52877.6213 308.6578 -12359.5575 -55.1635 454680.8454 41.6360 41.3771 SMD 2841800 -15.0818 -7.04658 -22.545 0 0 -171.955 PRESSURE: 2841800 -12139.1 -90.1844 -36.2891 -90.1844 -10889.4 -89.697 -26.0146 -92.9425 -13509.8 GPRESSURE: 2841800 581.153 -125.444 -49.4638 -103.976 1042.74 -202.997 -199.316 -27.2236 -1132.58 PRESSAVG: 2841800 585.49 42.8303 -83.7629 42.8303 626.484 -77.2068 -78.6745 -76.2451 -1172.64 GPRESSAVG: 2841800 595.741 45.2192 -87.3195 45.5655 626.616 -71.6411 -66.8589 -84.2491 -1177.63 ENERGY: 2841800 6339.1358 12196.8695 5033.8925 245.2704 -113593.2669 1484.4532 2.7180 0.0000 35323.5131 -52967.4144 309.4827 -88290.9274 -52784.0231 309.7240 -12179.4095 163.7709 454904.9074 13.1121 14.9095 SMD 2841900 -15.3816 -7.21031 -22.7013 0 0 -118.007 PRESSURE: 2841900 -11520.7 262.955 -134.727 262.955 -11135.5 -363.084 -127.839 -361.078 -13641.4 GPRESSURE: 2841900 1041.81 152.206 -34.9614 323.492 687.546 -36.9306 -164.583 -200.059 -1080.11 PRESSAVG: 2841900 602.199 124.264 -50.8553 124.264 504.332 55.7765 -41.114 52.1396 -1136.68 GPRESSAVG: 2841900 600.899 122.731 -59.1378 134.591 506.066 54.2419 -45.9088 56.9441 -1123.16 ENERGY: 2841900 6443.2378 12250.0899 5030.6556 249.7518 -113376.6247 1243.3958 2.0158 0.0000 35205.3288 -52952.1492 308.4472 -88157.4780 -52776.1949 309.4775 -12099.2229 216.4158 454956.9970 -10.0481 -5.3981 SMD 2842000 -15.4473 -7.03408 -23.1998 0 -0 54.8308 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2842000 -12110.8 -24.9392 54.0246 -24.9392 -11437.4 -128.804 60.1171 -123.362 -13404.9 GPRESSURE: 2842000 170.376 -36.4553 -64.5668 74.664 547.567 -32.0931 -53.5676 25.387 -1188.33 PRESSAVG: 2842000 602.071 100.202 -139.271 100.202 611.008 35.8139 -131.72 40.4035 -1151.64 GPRESSAVG: 2842000 599.638 95.9433 -140.747 100.852 608.25 31.6418 -128.902 40.3238 -1156.93 TIMING: 2842000 CPU: 36304.8, 0.0229121/step Wall: 36304.8, 0.0229121/step, 28.1119 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2842000 6526.4802 12147.7308 5066.4659 242.6563 -113499.5313 1222.9851 0.7240 0.0000 35351.9665 -52940.5224 309.7319 -88292.4889 -52761.7206 309.7329 -12317.6895 -156.7971 454575.3804 20.4795 16.9867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2842000 WRITING COORDINATES TO DCD FILE AT STEP 2842000 WRITING COORDINATES TO RESTART FILE AT STEP 2842000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2842000 FINISHED WRITING RESTART VELOCITIES SMD 2842100 -15.3708 -7.29504 -23.4359 0 -0 136.478 PRESSURE: 2842100 -11078.3 -165.091 -294.732 -165.091 -11669.7 -66.4161 -294.136 -56.186 -13093.6 GPRESSURE: 2842100 863.59 -69.6776 -115.566 10.617 457.148 -59.0034 -322.079 -184.381 -1012.52 PRESSAVG: 2842100 681.811 -10.7686 -44.5842 -10.7686 547.201 60.2656 -40.6111 65.6479 -1182.68 GPRESSAVG: 2842100 678.643 1.07532 -37.6341 -16.1195 547.471 61.1891 -41.1343 53.5037 -1183.93 ENERGY: 2842100 6414.1241 12298.1341 5034.1118 253.4086 -113567.9604 1199.4651 0.6480 0.0000 35484.6163 -52883.4525 310.8941 -88368.0687 -52697.9329 311.0623 -11947.1855 102.7387 454679.4043 15.4453 14.0601 SMD 2842200 -15.0738 -7.69143 -23.4794 0 -0 151.245 PRESSURE: 2842200 -11595.8 -228.203 183.715 -228.203 -11294.5 -69.0524 184.269 -64.6042 -13059.8 GPRESSURE: 2842200 733.771 -332.261 280.976 -319.964 688.258 -132.347 149.118 -4.21195 -831.921 PRESSAVG: 2842200 694.121 16.7378 -110.434 16.7378 409.34 -87.3868 -109.318 -81.039 -1174.3 GPRESSAVG: 2842200 699.93 14.6398 -105.502 11.7101 420.449 -79.6309 -102.414 -85.1244 -1185.59 ENERGY: 2842200 6363.0302 12356.8433 5000.1649 266.6517 -113456.8725 1213.5425 0.3955 0.0000 35192.3067 -53063.9377 308.3331 -88256.2444 -52876.1929 310.3939 -11983.4030 196.7030 454670.8509 -23.6131 -21.7377 SMD 2842300 -15.0436 -7.82895 -23.7197 0 -0 234.38 PRESSURE: 2842300 -11498.3 -59.2088 -33.8479 -59.2088 -12061.9 138.674 -38.4187 144.352 -13599.2 GPRESSURE: 2842300 680.796 103.189 78.3122 -25.8816 220.736 141.551 -120.518 198.783 -1231.78 PRESSAVG: 2842300 649.338 50.6036 -118.569 50.6036 560.655 9.45695 -119.661 17.7776 -1146.5 GPRESSAVG: 2842300 642.813 57.7894 -118.666 50.968 547.88 3.18748 -121.491 33.8604 -1135.24 ENERGY: 2842300 6401.8930 12271.7244 4990.5020 234.9992 -113302.8663 988.1530 1.2682 0.0000 35270.8998 -53143.4268 309.0217 -88414.3266 -52957.7194 309.1871 -12386.4842 -110.0835 455475.4839 21.1655 18.4858 SMD 2842400 -14.9696 -7.84622 -23.7502 0 -0 244.621 PRESSURE: 2842400 -11569.1 192.378 -245.037 192.378 -11384.5 105.27 -248.208 113.751 -13786.7 GPRESSURE: 2842400 896.631 127.77 -114.43 54.4157 557.849 153.428 -108.592 34.5825 -1281.05 PRESSAVG: 2842400 743.384 31.221 -93.5263 31.221 533.623 -39.6057 -98.9552 -32.5105 -1246.93 GPRESSAVG: 2842400 749.451 18.7356 -90.8839 33.2606 532.207 -36.9555 -104.113 -37.6184 -1251.31 ENERGY: 2842400 6388.8042 12291.3606 5012.3249 226.5650 -113556.3157 1248.2426 0.8116 0.0000 35233.3900 -53154.8168 308.6931 -88388.2068 -52964.0183 308.4027 -12246.7463 57.8102 455515.0592 10.0253 10.1149 SMD 2842500 -14.8075 -7.57125 -23.1416 0 -0 32.8547 PRESSURE: 2842500 -11409 40.31 -55.5922 40.31 -11350.5 112.643 -54.9168 120.127 -13414.8 GPRESSURE: 2842500 1145.94 -118.95 60.8405 -35.1532 758.61 48.4476 4.41356 140.893 -1187.77 PRESSAVG: 2842500 690.217 -37.3218 -136.35 -37.3218 483.241 117.074 -138.489 123.905 -1246.04 GPRESSAVG: 2842500 687.178 -42.2534 -147.121 -28.8269 486.941 108.528 -129.801 119.035 -1242.16 ENERGY: 2842500 6350.5360 12351.1214 4993.8252 246.4037 -113583.4459 1291.7786 0.4128 0.0000 35294.8814 -53054.4868 309.2318 -88349.3681 -52869.9468 309.6172 -12058.1152 238.9266 455736.8587 -24.1955 -22.6805 SMD 2842600 -14.552 -7.49009 -22.7528 0 0 -102.543 PRESSURE: 2842600 -10971.6 -22.6881 16.8694 -22.6881 -12520.5 445.058 21.2471 444.054 -13821.4 GPRESSURE: 2842600 730.977 -60.2966 134.152 -211.365 -281.281 497.48 128.495 333.597 -1632.97 PRESSAVG: 2842600 884.16 -30.2187 -124.542 -30.2187 449.612 58.3832 -121.788 60.9426 -1326.95 GPRESSAVG: 2842600 868.077 -24.0385 -118.939 -47.6306 454.63 52.6302 -136.474 60.358 -1320.54 ENERGY: 2842600 6508.4107 12380.9434 4950.2896 247.2811 -113260.0252 999.9597 0.2463 0.0000 35185.6457 -52987.2486 308.2747 -88172.8943 -52804.2291 309.3990 -12437.8442 -394.4246 456075.7158 2.2755 0.7212 SMD 2842700 -14.3365 -7.02615 -22.6022 0 0 -155.228 PRESSURE: 2842700 -11646.9 221.473 -528.002 221.473 -11548.6 344.993 -525.468 337.47 -13480.3 GPRESSURE: 2842700 538.627 246.222 -244.737 4.35283 447.298 250.337 -339.746 180.59 -1256.56 PRESSAVG: 2842700 739.177 -96.2451 -176.729 -96.2451 511.316 18.5522 -174.125 13.9862 -1226.99 GPRESSAVG: 2842700 750.249 -92.9402 -180.109 -87.06 512.242 26.7388 -165.319 22.7338 -1232.07 ENERGY: 2842700 6529.4318 12180.5547 5009.3011 249.2342 -113193.0614 1157.7903 0.6061 0.0000 35128.0565 -52938.0867 307.7702 -88066.1432 -52758.7293 309.0729 -12225.2499 -90.2109 456034.1406 7.8347 10.1397 SMD 2842800 -14.085 -7.88932 -22.6145 0 0 -151.274 PRESSURE: 2842800 -11974.5 211.591 -352.359 211.591 -12179.1 77.4797 -348.089 61.7001 -13572.7 GPRESSURE: 2842800 230.568 90.7639 -113.119 42.0411 361.229 31.9079 -125.134 12.574 -1348.34 PRESSAVG: 2842800 693.185 50.2162 -172.145 50.2162 521.746 54.8876 -170.023 41.1969 -1183.71 GPRESSAVG: 2842800 697.299 49.647 -167.042 46.0461 512.361 75.0633 -168.418 36.9131 -1182.73 ENERGY: 2842800 6492.2846 12305.2196 4970.0375 254.2891 -113419.5885 1168.3449 1.2499 0.0000 35328.9715 -52899.1915 309.5305 -88228.1630 -52716.6320 309.0962 -12575.4254 -252.1817 456213.5914 10.4083 8.9778 SMD 2842900 -13.8695 -8.04426 -22.7522 0 0 -103.788 PRESSURE: 2842900 -10968.1 220.811 -581.785 220.811 -11579.6 139.614 -580.587 137.885 -13169.6 GPRESSURE: 2842900 878.058 82.0072 -380.291 17.5973 795.13 92.3538 -206.034 30.7547 -862.796 PRESSAVG: 2842900 636.114 -11.7563 -54.6254 -11.7563 586.132 46.4777 -52.2471 39.3754 -1117.31 GPRESSAVG: 2842900 637.174 -9.75895 -53.5139 -9.96925 579.363 38.4292 -57.4178 34.8046 -1126.17 ENERGY: 2842900 6428.1022 12152.9011 4953.2676 241.7745 -113149.6181 1275.5734 0.5340 0.0000 35317.7366 -52779.7287 309.4320 -88097.4653 -52596.5418 309.5344 -11905.7379 270.1309 456596.0757 34.9784 30.1213 SMD 2843000 -14.2039 -8.17714 -22.6742 0 0 -131.235 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2843000 -11281.6 -87.6183 -215.784 -87.6183 -10959.2 -75.7714 -217.343 -71.6165 -13355.2 GPRESSURE: 2843000 702.72 -98.5713 -70.6804 12.2169 823.11 33.4417 -58.7674 -28.9369 -1238.49 PRESSAVG: 2843000 576.103 30.0362 -95.528 30.0362 570.818 104.106 -95.8048 105.143 -1217.78 GPRESSAVG: 2843000 571.961 33.3292 -106.821 27.8362 580.21 92.5588 -99.4929 105.635 -1213.4 TIMING: 2843000 CPU: 36327.7, 0.0229277/step Wall: 36327.7, 0.0229277/step, 28.1246 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2843000 6388.9537 12300.5092 4979.5018 256.0187 -113269.5783 1234.9355 1.2738 0.0000 35450.6114 -52657.7742 310.5962 -88108.3856 -52471.1650 309.5744 -11865.3178 95.7804 457173.7036 -23.6211 -20.4097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2843000 WRITING COORDINATES TO DCD FILE AT STEP 2843000 WRITING COORDINATES TO RESTART FILE AT STEP 2843000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2843000 FINISHED WRITING RESTART VELOCITIES SMD 2843100 -15.1686 -7.88201 -22.5682 0 0 -168.414 PRESSURE: 2843100 -11247.6 274.098 -254.294 274.098 -11357.1 -221.467 -259.924 -217.89 -13569.5 GPRESSURE: 2843100 716.599 224.382 -128.61 339.381 555.136 -17.9553 -257.496 -54.4908 -1299.05 PRESSAVG: 2843100 595.684 112.85 -115.37 112.85 719.565 33.5286 -117.011 35.2648 -1266.62 GPRESSAVG: 2843100 599.486 103.147 -115.485 123.15 717.505 31.6132 -108.836 50.2371 -1262.45 ENERGY: 2843100 6408.2624 12184.2655 5028.1566 251.2670 -113312.8696 1257.3577 1.4562 0.0000 35473.9768 -52708.1274 310.8009 -88182.1042 -52515.7386 310.4009 -12058.0739 -9.1053 456638.7534 16.2086 18.1809 SMD 2843200 -15.4199 -7.51625 -22.6937 0 0 -125.154 PRESSURE: 2843200 -11945.9 34.3478 -166.361 34.3478 -11985.8 -518.238 -166.466 -520.698 -13936.8 GPRESSURE: 2843200 197.75 129.497 -271.039 86.9228 260.445 -409.441 -107.324 -438.519 -1570.49 PRESSAVG: 2843200 602.964 62.6949 40.5138 62.6949 492.007 -102.306 35.926 -99.4195 -1124.99 GPRESSAVG: 2843200 602.997 74.787 40.8574 56.4165 498.05 -91.6151 32.0301 -116.245 -1125.04 ENERGY: 2843200 6438.0931 12296.0604 4976.7712 255.3567 -113358.6548 1218.5649 0.6382 0.0000 35430.9606 -52742.2098 310.4240 -88173.1704 -52552.5055 311.1177 -12622.8384 -370.7660 456811.9143 -10.0048 -7.9961 LDB: ============= START OF LOAD BALANCING ============== 36339.9 LDB: ============== END OF LOAD BALANCING =============== 36339.9 SMD 2843300 -15.026 -7.24653 -22.472 0 0 -202.545 PRESSURE: 2843300 -11597.4 -147.693 -19.043 -147.693 -11644.9 -132.305 -21.3749 -143.217 -13065 GPRESSURE: 2843300 481.667 -49.1421 -27.9179 -70.6763 354.096 -29.3224 -1.03002 -164.078 -1188.18 PRESSAVG: 2843300 758.727 -51.1844 -34.892 -51.1844 494.436 -11.3282 -38.0585 -17.762 -1212.55 GPRESSAVG: 2843300 760.09 -58.6171 -31.6988 -51.983 493.751 -21.3888 -38.7729 -17.7972 -1220.25 ENERGY: 2843300 6412.0494 12268.3372 5015.2747 239.0915 -113323.4466 1405.5767 1.3243 0.0000 35228.7184 -52753.0744 308.6521 -87981.7928 -52575.7379 310.4214 -12102.4055 -117.4714 456432.0076 13.5364 11.1970 LDB: ============= START OF LOAD BALANCING ============== 36342.2 LDB: TIME 36342.2 LOAD: AVG 1.50823 MAX 1.53739 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2262 LDB: TIME 36342.2 LOAD: AVG 1.50823 MAX 1.53739 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2262 LDB: ============== END OF LOAD BALANCING =============== 36342.2 SMD 2843400 -14.9742 -7.41993 -22.7776 0 0 -96.6995 PRESSURE: 2843400 -11500.5 22.7613 262.12 22.7613 -12076.4 -50.7148 258.607 -52.3942 -13876 GPRESSURE: 2843400 726.913 13.0255 203.377 131.193 138.349 -58.9837 283.795 -147.38 -1624.87 PRESSAVG: 2843400 822.791 -89.3479 89.214 -89.3479 426.936 48.959 86.289 38.9341 -1276.72 GPRESSAVG: 2843400 827.228 -88.1702 90.0648 -79.2976 420.894 58.9945 87.4601 40.0932 -1274.62 ENERGY: 2843400 6478.1946 12365.1400 5011.0387 244.2417 -113247.9549 1131.7874 1.5607 0.0000 35241.4821 -52774.5097 308.7639 -88015.9918 -52593.2612 309.9945 -12484.3125 -253.2013 456503.4142 -8.9960 -8.8311 SMD 2843500 -15.0252 -7.30671 -22.9379 0 0 -41.3862 PRESSURE: 2843500 -11992.9 78.0043 -165.232 78.0043 -12034.8 -211.111 -166.434 -198.873 -13462.7 GPRESSURE: 2843500 259.919 172.083 -287.909 244.853 184.393 23.6222 -29.1383 1.89297 -1452.08 PRESSAVG: 2843500 776.619 1.97412 40.2013 1.97412 422.416 -76.2534 38.2586 -73.2895 -1146.8 GPRESSAVG: 2843500 773.94 -4.77518 33.2483 -8.67197 423.423 -79.0968 36.2985 -65.7768 -1145.31 ENERGY: 2843500 6467.6213 12298.9466 5008.6538 253.1424 -113319.5903 1243.4367 1.2758 0.0000 35177.0335 -52869.4803 308.1993 -88046.5137 -52682.9154 310.0156 -12496.8333 -335.9223 457000.6083 17.4120 17.3518 SMD 2843600 -14.7683 -7.35149 -22.6274 0 0 -149.582 PRESSURE: 2843600 -10635.4 -433.917 101.388 -433.917 -11227.1 -181.459 100.068 -163.873 -13039.7 GPRESSURE: 2843600 1467.12 -97.3278 60.611 -18.2293 838.243 -35.2045 223.066 177.411 -1231.6 PRESSAVG: 2843600 832.543 -49.9817 -19.2194 -49.9817 359.907 2.22649 -21.223 19.0879 -1164.67 GPRESSAVG: 2843600 826.346 -49.5974 -9.82402 -49.9461 363.348 6.45248 -23.1308 14.1708 -1166.91 ENERGY: 2843600 6437.2932 12334.8455 5047.4199 251.7297 -113786.4764 1553.6910 1.8884 0.0000 35211.1219 -52948.4868 308.4980 -88159.6087 -52769.3610 309.6594 -11634.0653 357.9209 455784.7810 9.2606 7.5958 SMD 2843700 -15.2264 -7.03476 -22.6046 0 0 -157.866 PRESSURE: 2843700 -10942.9 -347.204 37.1134 -347.204 -11888.1 89.2931 42.8864 110.148 -13273.9 GPRESSURE: 2843700 1214.6 -84.7703 132.977 -73.5993 538.018 27.03 140.605 154.659 -1195.6 PRESSAVG: 2843700 896.203 -105.522 -81.2441 -105.522 412.257 125.707 -76.8051 145.729 -1252.96 GPRESSAVG: 2843700 902.822 -101.869 -86.0591 -99.7605 408.392 122.978 -70.6721 135.963 -1250.79 ENERGY: 2843700 6301.7925 12288.3851 5036.8401 230.8722 -113664.8484 1437.2138 2.7225 0.0000 35465.0754 -52901.9468 310.7229 -88367.0222 -52713.7445 309.8990 -12034.9710 185.6731 456236.5387 18.4988 20.1407 SMD 2843800 -15.2428 -7.26823 -23.033 0 0 -9.36706 PRESSURE: 2843800 -11091.1 -397.189 361.505 -397.189 -12399.4 -311.004 362.678 -299.119 -13319.6 GPRESSURE: 2843800 800.336 -300.881 187.705 -325.93 47.9667 -234.85 226.151 -41.2878 -1098.64 PRESSAVG: 2843800 852.851 -56.7832 79.245 -56.7832 355.604 -26.6314 82.944 -10.0919 -1226.96 GPRESSAVG: 2843800 855.03 -59.4106 73.8886 -65.8075 354.549 -37.7929 76.5437 -1.06644 -1226.95 ENERGY: 2843800 6359.6994 12185.1012 5016.7303 237.1751 -113436.6024 1253.9831 1.5176 0.0000 35557.7031 -52824.6926 311.5345 -88382.3957 -52630.6049 310.0258 -12270.0484 -83.4468 456672.2827 -6.1686 -5.7904 SMD 2843900 -15.1619 -7.43347 -23.0918 0 -0 10.6875 PRESSURE: 2843900 -11123.9 -51.5551 -361.962 -51.5551 -11547 106.634 -367.436 122.619 -13211.4 GPRESSURE: 2843900 918.795 -65.7215 -351.061 -15.9491 646.252 238.097 -77.0778 360.234 -1070.38 PRESSAVG: 2843900 717.713 -17.6728 8.89361 -17.6728 502.39 91.7129 7.49454 106.635 -1076.6 GPRESSAVG: 2843900 712.311 -13.6545 20.606 -21.531 512.673 108.542 13.6566 110.183 -1079.4 ENERGY: 2843900 6409.0733 12357.6651 5022.1516 245.0185 -113494.8635 1311.4375 2.2923 0.0000 35265.8622 -52881.3630 308.9776 -88147.2253 -52692.2327 310.0889 -11960.7414 164.8896 456287.9950 47.8327 48.5277 SMD 2844000 -15.3566 -7.25595 -22.673 0 0 -135.136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2844000 -11368.1 -161.279 -32.5407 -161.279 -11254.4 7.1049 -43.6889 28.4537 -13010 GPRESSURE: 2844000 883.35 -27.9673 -12.5988 -169.214 1018.29 -55.4898 -37.1483 18.5426 -978.449 PRESSAVG: 2844000 731.04 -21.2833 111.032 -21.2833 419.16 124.94 101.947 144.204 -1163.44 GPRESSAVG: 2844000 736.021 -27.1321 93.9045 -5.96452 425.841 107.517 91.5881 146.259 -1166.15 TIMING: 2844000 CPU: 36350.7, 0.022937/step Wall: 36350.7, 0.022937/step, 28.1297 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2844000 6297.4435 12233.2569 5040.2513 228.9735 -113248.0604 1299.3862 3.8692 0.0000 35316.9845 -52827.8954 309.4255 -88144.8798 -52641.5689 309.6103 -11877.4977 307.7294 456575.0817 -4.4134 -1.4296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2844000 WRITING COORDINATES TO DCD FILE AT STEP 2844000 WRITING COORDINATES TO RESTART FILE AT STEP 2844000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2844000 FINISHED WRITING RESTART VELOCITIES SMD 2844100 -15.3979 -7.43002 -22.5848 0 0 -166.13 PRESSURE: 2844100 -11295.6 -128.432 -381.845 -128.432 -12021.2 -31.3858 -390.795 -12.0318 -13539.9 GPRESSURE: 2844100 671.818 -128.779 -258.045 -109.944 328.771 -67.0977 -211.423 45.9703 -1625.27 PRESSAVG: 2844100 689.584 -8.28323 50.9008 -8.28323 530.718 -80.6498 41.2309 -62.3901 -1242.85 GPRESSAVG: 2844100 687.727 0.653379 55.0351 -19.7099 517.588 -79.8817 40.4542 -64.4898 -1239.83 ENERGY: 2844100 6465.7447 12234.7596 5008.6988 248.7318 -113177.8904 1136.0763 2.1660 0.0000 35271.5706 -52810.1425 309.0276 -88081.7131 -52622.1538 309.1452 -12285.5977 -208.2268 456964.6286 -7.5157 -11.5049 SMD 2844200 -15.5242 -7.73456 -23.0355 0 0 -9.90587 PRESSURE: 2844200 -10973.5 104.448 -260.056 104.448 -11597.1 117.196 -266.771 138.168 -13468.4 GPRESSURE: 2844200 1060.59 124.607 -38.6121 262.669 785.586 333.729 -147.598 185.797 -1296.45 PRESSAVG: 2844200 728.674 55.1671 3.49187 55.1671 374.036 23.5834 -5.09469 42.9608 -1105.24 GPRESSAVG: 2844200 724.103 55.4504 7.5314 55.6763 374.708 27.4664 2.7752 47.7815 -1108.12 ENERGY: 2844200 6498.3448 12204.6783 5044.3055 245.5882 -112984.9219 1070.6348 1.6082 0.0000 35023.2079 -52896.5542 306.8516 -87919.7622 -52717.8677 309.4142 -12012.9887 183.2427 457314.5442 -0.8419 -3.1030 SMD 2844300 -14.9373 -7.23809 -22.8119 0 0 -87.9208 PRESSURE: 2844300 -11210.8 -307.517 -44.6074 -307.517 -12185.9 -147.484 -52.4893 -121.104 -13833 GPRESSURE: 2844300 728.898 -75.5402 -136.229 -307.078 58.4511 14.2091 -31.5762 -8.7026 -1764.61 PRESSAVG: 2844300 794.724 -61.8936 -68.143 -61.8936 427.581 149.761 -77.9972 175.687 -1180.72 GPRESSAVG: 2844300 797.251 -63.4571 -67.5846 -57.2731 434.303 151.96 -74.2209 166.776 -1181.14 ENERGY: 2844300 6474.6640 12223.8777 5063.2957 236.2654 -113237.3204 1066.5871 2.3291 0.0000 35174.8433 -52995.4582 308.1801 -88170.3015 -52812.6805 309.2555 -12409.9062 -325.7522 456770.5620 13.8614 16.8062 SMD 2844400 -14.7869 -7.50718 -22.8662 0 0 -69.4011 PRESSURE: 2844400 -11522.5 -246.401 -245.667 -246.401 -11540.4 -17.1961 -254.159 15.9449 -13054.1 GPRESSURE: 2844400 752.699 -119.649 -160.676 -91.7571 405.646 -176.532 -7.47383 151.75 -1134.25 PRESSAVG: 2844400 791.371 -76.6657 -80.7716 -76.6657 315.977 90.1439 -89.6977 120.283 -1146.47 GPRESSAVG: 2844400 795.342 -80.4112 -74.0717 -72.2475 302.493 88.9591 -97.1919 120.576 -1147.16 ENERGY: 2844400 6503.8530 12208.9990 5049.1175 222.9104 -113460.2220 1334.0991 2.8268 0.0000 35205.5030 -52932.9132 308.4487 -88138.4162 -52756.2633 309.5715 -12038.9770 8.0327 456886.6670 -13.0410 -16.4413 SMD 2844500 -15.0019 -7.09737 -22.9189 0 0 -51.4434 PRESSURE: 2844500 -10535.9 -104.441 -278.317 -104.441 -11736.7 -254.767 -274.538 -228.197 -13277.1 GPRESSURE: 2844500 1428.37 -128.305 -279.952 -73.5582 395.123 -19.2757 -204.909 -179.681 -769.221 PRESSAVG: 2844500 874.286 -49.1863 -113.471 -49.1863 348.357 4.47761 -115.06 33.916 -1143.32 GPRESSAVG: 2844500 867.036 -39.4061 -112.327 -59.5238 358.528 -2.87987 -119.667 35.7602 -1138.24 ENERGY: 2844500 6329.3640 12243.1165 5078.2137 230.9211 -113604.8647 1465.7458 1.7186 0.0000 35348.7914 -52906.9936 309.7041 -88255.7850 -52719.7087 309.8073 -11849.8832 351.4254 456342.5329 26.4424 29.1088 SMD 2844600 -15.0436 -7.34845 -22.6789 0 0 -135.162 PRESSURE: 2844600 -11198.6 -58.2796 51.9004 -58.2796 -12080.8 -275.448 60.9785 -253.39 -13961.4 GPRESSURE: 2844600 904.742 -26.456 3.94386 12.6709 253.203 -23.8462 94.3538 -76.6032 -1574.13 PRESSAVG: 2844600 893.727 -124.536 -113.109 -124.536 337.236 -13.3554 -108.495 11.4839 -1298.06 GPRESSAVG: 2844600 895.144 -133.861 -124.96 -120.934 340.522 -5.5225 -108.259 1.20858 -1288.59 ENERGY: 2844600 6391.9605 12174.0734 5026.4687 241.1147 -113480.0857 1430.3287 1.2585 0.0000 35318.9753 -52895.9059 309.4429 -88214.8812 -52705.0745 309.1370 -12413.5812 -138.7268 457133.2143 -22.3673 -17.6407 SMD 2844700 -14.9991 -7.55685 -22.9266 0 0 -49.4526 PRESSURE: 2844700 -11370.5 -187.741 -236.469 -187.741 -12244.5 82.7424 -234.217 98.8405 -14036.3 GPRESSURE: 2844700 660.476 -192.222 -93.317 15.9567 -98.8783 181.89 -131.48 115.418 -1636.63 PRESSAVG: 2844700 918.162 -47.574 -90.0056 -47.574 362.17 0.0488908 -82.9891 18.4735 -1265.42 GPRESSAVG: 2844700 915.674 -36.1783 -81.2777 -39.1319 364.038 1.62563 -71.3281 28.3728 -1274.8 ENERGY: 2844700 6428.1286 12176.9951 5062.2841 250.2694 -113130.3366 940.1127 1.2564 0.0000 35360.4803 -52910.8100 309.8065 -88271.2903 -52722.0330 309.5034 -12550.3960 -358.3435 457466.9071 4.9699 1.6385 SMD 2844800 -15.0873 -7.54594 -23.1922 0 -0 42.4672 PRESSURE: 2844800 -11289.7 -71.1815 -218.51 -71.1815 -11834.3 18.9856 -211.411 32.9221 -13879.3 GPRESSURE: 2844800 857.431 -78.6403 -76.3208 -179.534 290.754 92.4769 169.746 144.986 -1492.46 PRESSAVG: 2844800 687.475 6.7517 -45.9982 6.7517 396.569 74.4293 -41.3124 90.7824 -1128.26 GPRESSAVG: 2844800 694.44 0.440309 -44.2994 -0.510394 388.559 78.3482 -49.246 90.6325 -1124.8 ENERGY: 2844800 6380.2533 12226.2377 5032.2981 256.6560 -113044.5256 1089.7493 1.5707 0.0000 35088.7932 -52968.9673 307.4262 -88057.7605 -52785.5046 308.7179 -12334.4507 -114.7573 457553.4886 -14.7370 -13.9325 SMD 2844900 -15.2008 -7.6761 -22.9845 0 0 -30.0381 PRESSURE: 2844900 -11288.8 -296.247 19.1712 -296.247 -11826.7 289.901 24.5686 304.707 -13722.7 GPRESSURE: 2844900 790.982 -283.381 104.948 -129.975 483.783 411.89 81.3078 399.65 -1496.23 PRESSAVG: 2844900 759.879 -14.7951 -36.2879 -14.7951 461.188 72.5334 -32.0109 83.3184 -1187.91 GPRESSAVG: 2844900 759.841 -18.518 -43.7065 -20.9356 464.22 62.4144 -24.202 85.1345 -1194.15 ENERGY: 2844900 6371.0749 12238.7932 5011.9048 252.1953 -113562.8383 1348.3984 2.2307 0.0000 35415.8191 -52922.4219 310.2914 -88338.2411 -52728.9031 308.9129 -12279.3868 -73.8213 456784.3916 11.0530 9.9709 SMD 2845000 -15.5661 -7.23549 -22.5024 0 0 -197.876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2845000 -11047.9 -312.634 -454.594 -312.634 -11003.4 220.498 -440.763 241.057 -13002.4 GPRESSURE: 2845000 1148.24 -272.82 -218.205 -196.868 985.19 194.909 -157.388 155.155 -876.607 PRESSAVG: 2845000 670.168 -4.93499 -19.4632 -4.93499 593.655 172.669 -8.52611 190.205 -1220.05 GPRESSAVG: 2845000 667.575 -5.02515 -15.3213 3.45986 592.013 174.644 -12.3028 183.101 -1222.65 TIMING: 2845000 CPU: 36373.7, 0.0230581/step Wall: 36373.7, 0.0230581/step, 28.2718 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2845000 6292.4206 12318.9826 5012.0446 244.6634 -113557.5998 1392.2137 3.5292 0.0000 35315.3192 -52978.4265 309.4109 -88293.7457 -52789.5600 309.3461 -11684.5544 418.9411 457105.6509 14.5915 12.3126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2845000 WRITING COORDINATES TO DCD FILE AT STEP 2845000 WRITING COORDINATES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART VELOCITIES SMD 2845100 -15.5602 -6.7067 -22.6612 0 0 -143.062 PRESSURE: 2845100 -11523.9 71.0407 -224.352 71.0407 -11666.2 170.854 -212.437 197.707 -13256.1 GPRESSURE: 2845100 688.474 218.043 -29.5068 96.4107 305.789 150.763 -1.58296 100.601 -1263.76 PRESSAVG: 2845100 745.783 27.5288 -46.3921 27.5288 506.161 99.6854 -33.3829 125.137 -1214.4 GPRESSAVG: 2845100 751.534 29.418 -42.6721 33.0976 501.1 94.8049 -38.4611 130.104 -1217.64 ENERGY: 2845100 6397.0378 12216.5706 5038.1281 247.6390 -113339.2347 1277.5440 3.9251 0.0000 35218.1972 -52940.1928 308.5599 -88158.3900 -52751.9392 309.2049 -12148.7303 -89.8320 457115.5832 12.5155 11.6633 SMD 2845200 -15.5673 -6.42753 -22.7509 0 0 -112.228 PRESSURE: 2845200 -11330.4 6.3653 -360.939 6.3653 -11831.5 189.119 -350.386 224.15 -12675.6 GPRESSURE: 2845200 879.976 67.8406 -103.816 -41.2096 329.761 130.535 -125.398 232.703 -849.807 PRESSAVG: 2845200 660.41 -8.94475 -156.751 -8.94475 533.638 56.7492 -145.326 84.3425 -1217.08 GPRESSAVG: 2845200 658.982 -21.0208 -161.918 -10.6001 534.783 59.7081 -139.781 82.0495 -1211.85 ENERGY: 2845200 6512.2891 12092.8487 5051.8322 247.7112 -113613.0094 1514.4220 3.7210 0.0000 35187.9593 -53002.2258 308.2950 -88190.1851 -52816.1149 309.0285 -11945.8332 119.9767 456692.3205 -7.6756 -6.0289 SMD 2845300 -15.2312 -6.37331 -23.0167 0 0 -20.2403 PRESSURE: 2845300 -11180.1 97.2922 -392.444 97.2922 -11937 -13.5638 -379.725 25.1903 -13445 GPRESSURE: 2845300 571.53 180.218 -202.261 29.6671 62.8386 25.7843 -353.59 64.8204 -1420.73 PRESSAVG: 2845300 615.999 58.1321 -28.9849 58.1321 550.86 53.4037 -20.0837 90.4218 -1132.49 GPRESSAVG: 2845300 610.838 59.0384 -27.7711 53.6037 551.134 47.8626 -28.7923 93.6476 -1128.01 ENERGY: 2845300 6360.3389 12259.1464 5113.4490 253.1681 -112975.9406 958.7285 3.9191 0.0000 35047.7500 -52979.4407 307.0666 -88027.1906 -52791.6601 308.4926 -12187.3470 -262.1203 458867.9947 11.4561 11.3210 SMD 2845400 -15.5163 -6.30074 -22.9985 0 0 -26.9178 PRESSURE: 2845400 -11563.6 217.823 -74.9021 217.823 -11120.6 75.0796 -68.0371 97.9207 -13132.5 GPRESSURE: 2845400 744.294 55.2553 -3.07842 127.671 889.786 94.2829 195.48 -42.1312 -1184.69 PRESSAVG: 2845400 559.277 9.14528 -32.3114 9.14528 589.312 -108.233 -21.7116 -77.2618 -1249.96 GPRESSAVG: 2845400 554.637 20.8582 -33.725 -3.10779 587.657 -103.798 -18.2905 -74.7297 -1248.86 ENERGY: 2845400 6452.2027 12101.2564 5132.6855 250.6136 -113581.5474 1568.9774 3.5127 0.0000 35150.2803 -52922.0188 307.9649 -88072.2992 -52740.7445 308.6194 -11938.9009 149.7964 457450.9850 -33.7919 -35.5212 SMD 2845500 -15.0008 -6.7 -22.7364 0 0 -118.32 PRESSURE: 2845500 -11084.3 -66.0294 -41.5469 -66.0294 -11512.4 145.879 -38.1239 164.008 -13323 GPRESSURE: 2845500 824.173 21.9302 126.634 63.5652 452.534 77.2347 120.337 1.89601 -1143.13 PRESSAVG: 2845500 732.832 69.3607 69.0285 69.3607 467.227 -37.3843 75.8213 -17.1369 -1155.68 GPRESSAVG: 2845500 740.443 74.3555 67.3152 66.0529 470.565 -25.6993 79.9438 -25.259 -1155.29 ENERGY: 2845500 6428.5082 12136.2685 5059.3432 244.2543 -113342.7461 1189.0118 2.0930 0.0000 35447.9699 -52835.2973 310.5731 -88283.2672 -52641.4712 309.3212 -11973.2005 44.5259 458039.8688 14.7943 18.5738 SMD 2845600 -15.0544 -7.35936 -22.7746 0 0 -105.409 PRESSURE: 2845600 -12203.3 49.201 -146.773 49.201 -11566.4 -97.0089 -140.438 -85.975 -13445.4 GPRESSURE: 2845600 249.951 300.764 -211.695 291.533 287.262 29.0868 33.574 4.18546 -1206.7 PRESSAVG: 2845600 632.36 98.3783 -132.83 98.3783 420.189 -117.913 -127.784 -107.199 -1104.83 GPRESSAVG: 2845600 630.217 89.2791 -138.619 112.583 423.83 -119.593 -126.279 -110.553 -1102.86 ENERGY: 2845600 6448.0609 12350.9773 5014.7571 238.3020 -113178.1626 1048.7437 1.0761 0.0000 35206.4048 -52869.8408 308.4566 -88076.2455 -52689.5961 309.0846 -12405.0494 -223.1613 458539.7896 -17.4271 -16.2722 SMD 2845700 -14.9365 -7.00687 -22.913 0 0 -57.6799 PRESSURE: 2845700 -10874.1 -573.344 93.4681 -573.344 -11238.5 151.849 88.6992 157.162 -12997 GPRESSURE: 2845700 1449.67 -282.656 -13.4739 -283.702 941.457 149.529 -59.5334 224.449 -607.624 PRESSAVG: 2845700 670.88 -74.4707 -36.0833 -74.4707 466.141 27.8751 -37.1727 37.7034 -1210.51 GPRESSAVG: 2845700 670.165 -61.6343 -21.7511 -70.2976 463.672 16.4538 -46.0643 44.3538 -1215.32 ENERGY: 2845700 6509.9834 12254.8054 5062.3899 251.2093 -113555.1692 1417.3836 0.5607 0.0000 35230.3101 -52828.5269 308.6661 -88058.8370 -52649.4475 309.3007 -11703.1936 594.5002 456776.0870 -24.4949 -27.1598 SMD 2845800 -15.0913 -6.79384 -22.9808 0 0 -34.4673 PRESSURE: 2845800 -11842.5 -164.903 -127.397 -164.903 -11700.9 -157.896 -134.406 -155.589 -13675 GPRESSURE: 2845800 333.975 8.99846 -45.2352 -95.4172 632.741 -142.482 -159.356 -156.736 -1382.5 PRESSAVG: 2845800 661.65 -69.0402 14.3055 -69.0402 512.681 -138.238 6.50399 -133.984 -1161.08 GPRESSAVG: 2845800 666.923 -75.9468 5.14115 -76.4009 507.358 -130.881 3.73384 -139.115 -1164.52 ENERGY: 2845800 6586.3133 12146.8120 5106.2774 245.0723 -113299.0526 1154.3473 0.7232 0.0000 35294.3516 -52765.1556 309.2272 -88059.5071 -52587.6862 309.8286 -12406.1181 -138.5935 458220.4972 4.4162 3.2539 SMD 2845900 -15.5581 -6.8323 -22.8351 0 0 -85.4371 PRESSURE: 2845900 -11984.4 -227.04 8.28765 -227.04 -11849.9 -194.688 3.46648 -194.594 -13375 GPRESSURE: 2845900 132.819 -156.106 0.0625263 77.059 396.983 -170.927 -18.9377 -194.525 -1195.87 PRESSAVG: 2845900 660.071 -20.9684 31.5607 -20.9684 447.148 -45.0394 25.5853 -40.7498 -1161.29 GPRESSAVG: 2845900 653.384 -23.093 26.7748 -24.0649 465.396 -53.4553 38.8561 -33.2149 -1163.03 ENERGY: 2845900 6420.0791 12197.4433 5069.8858 227.6598 -113085.0219 1028.0251 0.9450 0.0000 35281.6007 -52859.3829 309.1154 -88140.9837 -52672.3454 310.3429 -12403.0944 -222.0222 458551.8539 -18.0242 -14.7507 SMD 2846000 -15.4689 -6.80198 -22.6102 0 0 -163.907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2846000 WRITING COORDINATES TO RESTART FILE AT STEP 2846000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2846000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2846000 -11521.7 -255.882 25.2242 -255.882 -11825 37.9671 23.7498 50.443 -13278.2 GPRESSURE: 2846000 574.972 -6.11321 -209.502 32.5816 495.056 69.243 108.484 231.366 -1199.64 PRESSAVG: 2846000 691.79 -98.5661 15.2493 -98.5661 507.018 -22.4037 14.2956 -16.7908 -1116.18 GPRESSAVG: 2846000 689.749 -92.1582 22.5694 -92.7726 493.585 -9.39055 16.984 -11.1652 -1113.39 TIMING: 2846000 CPU: 36396.7, 0.0230036/step Wall: 36396.7, 0.0230036/step, 28.1985 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2846000 6442.6137 12197.3044 5040.7055 238.1607 -113143.7468 1078.8448 1.5971 0.0000 35293.4586 -52851.0621 309.2193 -88144.5207 -52661.4725 309.5105 -12208.3175 -43.2035 457227.5352 27.5409 23.3140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2846000 SMD 2846100 -15.2189 -7.02914 -22.8456 0 0 -82.4691 PRESSURE: 2846100 -11466.2 -87.2592 31.6255 -87.2592 -11769.8 56.3114 26.933 70.748 -13488.6 GPRESSURE: 2846100 653.608 -29.3746 25.0503 15.3572 391.205 169.17 242.467 265.433 -1558.01 PRESSAVG: 2846100 701.73 -1.88442 131.684 -1.88442 509.062 -30.606 127.215 -19.1148 -1222.54 GPRESSAVG: 2846100 701.704 -15.2227 135.288 -5.36708 514.569 -34.5735 124.654 -30.1368 -1224.18 ENERGY: 2846100 6479.9153 12280.7816 5120.7153 262.2920 -113301.4255 1204.7667 0.9933 0.0000 35141.6102 -52810.3510 307.8889 -87951.9612 -52624.5233 309.5610 -12241.5282 -171.0665 458802.7027 -3.9149 -2.6343 SMD 2846200 -15.0046 -7.36865 -23.2864 0 -0 70.3041 PRESSURE: 2846200 -11867.9 -3.42856 -176.117 -3.42856 -11167.4 -204.964 -185.173 -195.389 -13518.3 GPRESSURE: 2846200 17.4284 -156.529 -71.5102 7.2417 691.827 -169.257 -75.0662 -93.745 -1463.32 PRESSAVG: 2846200 729.836 -74.3743 106.448 -74.3743 600.887 76.071 100.145 90.0908 -1294.33 GPRESSAVG: 2846200 732.976 -71.9695 98.0958 -66.9421 595.123 69.04 89.298 88.3499 -1295.75 ENERGY: 2846200 6375.6622 12272.5937 5052.0033 236.9341 -113432.4735 1424.4110 0.4936 0.0000 35197.1340 -52873.2416 308.3754 -88070.3756 -52679.2813 309.6049 -12184.5118 -251.3541 458442.3850 12.1294 10.7837 SMD 2846300 -15.1073 -7.26286 -23.1755 0 -0 31.4509 PRESSURE: 2846300 -10995 -111.263 218.342 -111.263 -11754 51.1589 210.258 57.7617 -13745 GPRESSURE: 2846300 1014.27 -61.3545 291.142 -59.4073 499.99 139.798 334.81 252.075 -1406.87 PRESSAVG: 2846300 660.585 -0.632195 129.775 -0.632195 559.994 35.6804 122.114 46.4744 -1152.18 GPRESSAVG: 2846300 660.174 -1.01508 132.105 -5.45653 561.206 37.9805 131.192 53.9927 -1136.21 ENERGY: 2846300 6428.6343 12251.8498 5090.0991 236.0118 -113690.4442 1574.9306 1.6349 0.0000 35322.3369 -52784.9468 309.4723 -88107.2837 -52598.1277 309.6668 -12164.6513 35.7956 458902.1146 22.8004 28.3903 SMD 2846400 -15.3047 -7.19079 -22.9294 0 0 -54.4063 PRESSURE: 2846400 -11106.2 42.1989 208.862 42.1989 -11273.3 -39.0691 206.586 -32.4875 -13176.5 GPRESSURE: 2846400 1089.96 55.3313 177.308 -112.89 882.708 83.5623 229.876 119.706 -818.262 PRESSAVG: 2846400 662.261 -11.0915 68.0377 -11.0915 527.202 86.6174 62.6776 93.2296 -1223.15 GPRESSAVG: 2846400 670.507 2.55265 62.1027 -21.617 520.275 95.721 58.283 91.3975 -1229.46 ENERGY: 2846400 6414.6389 12317.9657 5093.6771 242.4359 -113601.7609 1485.3627 0.5424 0.0000 35268.3893 -52778.7488 308.9997 -88047.1381 -52591.1506 309.8540 -11852.0007 384.8010 457871.9370 -11.2307 -12.8911 SMD 2846500 -15.4828 -6.94116 -22.9053 0 0 -63.1225 PRESSURE: 2846500 -11927.1 49.7505 -23.1554 49.7505 -11552.4 -90.8275 -29.9423 -81.7346 -13997.4 GPRESSURE: 2846500 276.578 27.4998 53.0369 189.839 155.109 19.2882 158.535 -92.7929 -1748.15 PRESSAVG: 2846500 664.086 64.6847 109.045 64.6847 482.124 22.9297 105.435 31.4505 -1094.09 GPRESSAVG: 2846500 656.431 61.5711 116.904 65.1879 482.088 14.0153 110.747 36.8439 -1101.47 ENERGY: 2846500 6455.8545 12235.5457 5097.2128 236.9747 -113251.7034 1315.3226 1.0543 0.0000 35140.2538 -52769.4850 307.8770 -87909.7388 -52579.1458 309.5260 -12492.3005 -438.8201 458593.5116 17.3726 12.3489 SMD 2846600 -15.1995 -6.67555 -23.0369 0 0 -17.7405 PRESSURE: 2846600 -11203 136.535 -58.5932 136.535 -11495.9 -122.062 -61.4891 -117.822 -12952.7 GPRESSURE: 2846600 687.745 119.357 8.82642 229.377 546.187 -106.92 66.4191 8.67775 -713.981 PRESSAVG: 2846600 696.478 88.5025 57.2391 88.5025 575.819 45.025 51.0672 50.8621 -1226.06 GPRESSAVG: 2846600 692.522 86.4673 46.0643 89.0334 584.088 40.8937 41.7284 46.5616 -1216.02 ENERGY: 2846600 6359.9423 12213.8565 5078.1408 230.0182 -113586.2908 1534.5055 0.5546 0.0000 35413.9645 -52755.3085 310.2751 -88169.2730 -52565.2025 309.3246 -11883.8751 173.3169 456643.2889 15.4140 20.1978 SMD 2846700 -15.1771 -6.99292 -23.2903 0 -0 69.9294 PRESSURE: 2846700 -10796.2 10.9073 110.515 10.9073 -11067.8 -123.468 104.225 -120.989 -12854.7 GPRESSURE: 2846700 1012.47 -37.6993 80.7255 8.40177 916.304 27.3753 161.056 44.4007 -925.576 PRESSAVG: 2846700 644.23 81.3424 77.5095 81.3424 600.154 140.703 74.3197 142.156 -1178.01 GPRESSAVG: 2846700 648.524 74.3567 84.626 85.0517 597.273 145.312 83.2425 149.983 -1178.78 ENERGY: 2846700 6400.7930 12222.2390 5046.1865 238.3814 -113692.3873 1586.0928 0.8647 0.0000 35353.7185 -52844.1114 309.7473 -88197.8298 -52654.6183 309.8644 -11572.9025 334.4004 457592.9163 22.1240 22.3392 SMD 2846800 -15.1908 -6.99731 -23.0051 0 0 -29.4912 PRESSURE: 2846800 -11569.2 7.94255 329.658 7.94255 -11619.8 -219.239 323.395 -209.535 -13504.7 GPRESSURE: 2846800 509.913 27.6437 193.841 20.236 614.915 -184.209 267.955 -242.322 -1423.49 PRESSAVG: 2846800 785.51 24.5631 160.748 24.5631 347.495 36.2887 153.741 43.2531 -1159.88 GPRESSAVG: 2846800 780.176 32.8825 166.888 26.7349 347.154 40.2283 150.065 40.6676 -1157.95 ENERGY: 2846800 6377.9971 12280.9763 5085.1238 254.4869 -113497.8097 1392.4927 1.7047 0.0000 35307.1881 -52797.8401 309.3396 -88105.0282 -52603.4052 309.5655 -12231.2215 -99.5559 458334.8856 -8.9591 -10.2061 SMD 2846900 -15.3507 -6.55301 -23.0321 0 0 -20.4658 PRESSURE: 2846900 -11524 -96.55 471.294 -96.55 -11484.6 -330.543 467.773 -316.954 -13306.6 GPRESSURE: 2846900 754.871 -113.38 289.855 -82.8346 617.064 -168.102 170.526 -196.159 -1097.38 PRESSAVG: 2846900 731.262 99.0442 118.094 99.0442 536.492 -81.2811 114.027 -69.9832 -1234.7 GPRESSAVG: 2846900 734.188 90.7554 103.592 95.6985 539.796 -79.803 110.698 -72.9588 -1240.94 ENERGY: 2846900 6456.0494 12368.3212 5090.4003 233.4065 -113423.8350 1360.3724 2.3098 0.0000 35091.8617 -52821.1137 307.4531 -87912.9754 -52637.3384 309.3181 -12105.0916 91.5184 457922.5320 11.0167 11.0148 SMD 2847000 -15.3871 -7.01663 -23.3885 0 -0 103.012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2847000 -11483.1 -86.7296 191.211 -86.7296 -11343.5 -354.383 186.884 -346.421 -13202.9 GPRESSURE: 2847000 697.266 -28.5476 104.909 -51.7597 658.287 8.07815 -11.5316 27.2365 -1032.61 PRESSAVG: 2847000 769.435 10.4092 115.558 10.4092 455.869 -10.8758 112.38 -1.97785 -1303.33 GPRESSAVG: 2847000 780.955 8.3853 124.13 14.4068 449.775 -7.38825 109.379 -9.65587 -1296.26 TIMING: 2847000 CPU: 36419.6, 0.0228815/step Wall: 36419.6, 0.0228815/step, 28.0425 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2847000 6531.5415 12184.3402 5071.3998 258.6583 -113413.5397 1407.4385 1.7403 0.0000 35126.9807 -52831.4404 307.7608 -87958.4211 -52652.6913 309.5146 -12009.8237 107.6482 456574.6554 -26.0080 -21.8443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2847000 WRITING COORDINATES TO DCD FILE AT STEP 2847000 WRITING COORDINATES TO RESTART FILE AT STEP 2847000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2847000 FINISHED WRITING RESTART VELOCITIES SMD 2847100 -14.9585 -7.49023 -23.5754 0 -0 167.593 PRESSURE: 2847100 -12009.8 62.0675 95.7211 62.0675 -12174.6 -51.0991 95.0443 -47.9286 -13769.3 GPRESSURE: 2847100 518.52 79.9055 50.7756 -15.156 227.901 -77.7669 70.7064 -26.9447 -1735.14 PRESSAVG: 2847100 750.158 -85.7318 35.9207 -85.7318 305.863 -15.0231 34.6407 -7.97556 -1115.61 GPRESSAVG: 2847100 746.824 -78.5103 30.6878 -79.8503 312.668 -18.2029 38.8593 -9.38198 -1122.03 ENERGY: 2847100 6502.6230 12227.8700 5112.5812 246.1360 -113479.4526 1376.2441 0.7576 0.0000 35121.8849 -52891.3558 307.7161 -88013.2408 -52701.3647 309.8510 -12651.2356 -329.5742 457191.2388 -19.8646 -20.8467 SMD 2847200 -15.1915 -7.05593 -23.6508 0 -0 193.444 PRESSURE: 2847200 -11363.7 105.953 123.842 105.953 -12026.2 -225.337 118.429 -224.008 -13133.8 GPRESSURE: 2847200 947.538 -85.1796 -68.2331 5.97819 467.787 -97.1975 142.407 -1.44136 -1020.42 PRESSAVG: 2847200 786.679 -13.3866 -24.8387 -13.3866 418.132 -0.81589 -25.7635 3.23159 -1155.85 GPRESSAVG: 2847200 780.442 -15.9171 -28.5957 -18.3077 418.134 -5.87343 -34.0531 8.02127 -1151.03 ENERGY: 2847200 6531.6623 12305.3976 5027.4045 269.9128 -113763.4864 1553.8681 0.3037 0.0000 35186.7213 -52888.2161 308.2842 -88074.9374 -52707.1112 309.5792 -12174.5772 131.6349 455332.4494 16.3201 15.8471 LDB: ============= START OF LOAD BALANCING ============== 36431.8 LDB: ============== END OF LOAD BALANCING =============== 36431.8 SMD 2847300 -15.2403 -7.23829 -23.9339 0 -0 291.424 PRESSURE: 2847300 -11256.4 -403.274 156.433 -403.274 -11998.8 34.2505 155.461 38.4869 -12807.1 GPRESSURE: 2847300 943.802 -151.883 167.413 -86.2118 419.427 240.178 83.1125 158.904 -866.686 PRESSAVG: 2847300 659.168 48.1777 -62.3982 48.1777 405.109 -36.6423 -66.3656 -30.9887 -1119.95 GPRESSAVG: 2847300 665.545 44.4027 -51.3049 47.082 395.098 -38.5987 -51.6594 -26.2325 -1130.4 ENERGY: 2847300 6501.1624 12220.9546 5027.5969 253.0793 -113522.5099 1287.5226 0.4295 0.0000 35398.5623 -52833.2023 310.1402 -88231.7646 -52657.6984 310.5400 -12020.7736 165.5145 455766.3109 -18.5576 -23.2524 LDB: ============= START OF LOAD BALANCING ============== 36434.1 LDB: TIME 36434.1 LOAD: AVG 1.51409 MAX 1.54363 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23099 LDB: TIME 36434.1 LOAD: AVG 1.51409 MAX 1.54363 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23099 LDB: ============== END OF LOAD BALANCING =============== 36434.1 SMD 2847400 -15.0863 -7.2328 -22.7973 0 0 -103.772 PRESSURE: 2847400 -12241.1 -231.361 -107.85 -231.361 -12328.6 -369.639 -98.163 -357.728 -13438.2 GPRESSURE: 2847400 121.126 -16.4366 -110.592 -206.51 414.412 -114.161 -102.412 -262.808 -1111.71 PRESSAVG: 2847400 728.679 -32.0877 25.4545 -32.0877 451.731 -45.4771 30.0197 -39.8125 -1086.93 GPRESSAVG: 2847400 726.182 -33.4706 34.7114 -28.0982 457.747 -39.548 24.5546 -49.5926 -1082.8 ENERGY: 2847400 6474.9984 12226.3083 5082.5900 254.3159 -113326.7392 1225.8150 1.3849 0.0000 35121.6833 -52939.6432 307.7143 -88061.3265 -52749.2676 309.3323 -12669.2892 -192.0566 457602.8470 31.1585 33.7097 SMD 2847500 -15.3233 -7.11188 -22.2229 0 0 -303.675 PRESSURE: 2847500 -11719 -18.9628 -289.836 -18.9628 -11897.3 -448.785 -286.046 -446.374 -13199.7 GPRESSURE: 2847500 679.123 -6.09246 -145.07 -186.68 675.333 -188.862 -97.3096 -96.879 -855.514 PRESSAVG: 2847500 675.851 -0.45953 72.3229 -0.45953 493.691 -54.1683 78.9123 -43.8935 -1167.69 GPRESSAVG: 2847500 676.453 0.108286 64.4458 -5.83358 496.786 -50.9426 87.2049 -39.0109 -1169.7 ENERGY: 2847500 6507.3725 12345.0688 5040.7759 239.5877 -113781.9278 1575.4410 0.9937 0.0000 35142.6484 -52930.0398 307.8980 -88072.6882 -52753.6425 309.6004 -12271.9922 166.3139 455756.9569 0.6177 1.1809 SMD 2847600 -15.3139 -7.10909 -22.8899 0 0 -72.3047 PRESSURE: 2847600 -11818.2 134.624 -103.845 134.624 -11779.2 -334.437 -108.823 -330.717 -13125.8 GPRESSURE: 2847600 601.854 57.0418 -127.708 27.0235 545.209 -27.6178 -167.81 -67.3816 -1162.29 PRESSAVG: 2847600 707.641 -56.5567 -74.9485 -56.5567 496.367 8.58406 -74.6647 10.4227 -1160.44 GPRESSAVG: 2847600 695.899 -62.3349 -84.3749 -60.1414 494.07 12.384 -76.8799 12.7437 -1160.5 ENERGY: 2847600 6506.2717 12184.2276 5025.8631 230.2770 -113486.8463 1271.1962 0.7105 0.0000 35314.0332 -52954.2669 309.3996 -88268.3001 -52766.1211 309.6091 -12241.0789 -5.0762 456420.2214 14.5210 9.8247 SMD 2847700 -15.2561 -7.34973 -23.4948 0 -0 137.503 PRESSURE: 2847700 -12010 -140.964 -342.371 -140.964 -12261.7 -68.1059 -347.166 -62.0876 -13052.2 GPRESSURE: 2847700 653.616 -33.613 -272.867 -84.2393 -25.0935 173.622 -117.81 72.6215 -1553.79 PRESSAVG: 2847700 620.767 -22.7654 -79.9971 -22.7654 462.593 56.7928 -87.5281 60.7681 -1036.73 GPRESSAVG: 2847700 633.415 -6.87424 -64.0169 -19.9826 452.133 46.4094 -96.4558 61.3887 -1036.18 ENERGY: 2847700 6412.5944 12265.1101 5100.0207 242.9113 -113486.2587 1143.4697 0.4516 0.0000 35298.6438 -53023.0570 309.2648 -88321.7008 -52829.8317 309.5441 -12441.3002 -308.4217 457036.4267 15.5434 16.4545 SMD 2847800 -15.3278 -7.80192 -23.4115 0 -0 108.219 PRESSURE: 2847800 -11709.1 -13.963 249.18 -13.963 -11723.9 -58.0037 238.551 -58.2262 -13579 GPRESSURE: 2847800 737.92 -155.036 190.51 41.1763 414.639 28.0669 132.811 92.9433 -1694.71 PRESSAVG: 2847800 762.594 -14.4718 -45.7043 -14.4718 482.865 74.6207 -51.4837 76.6924 -1248.07 GPRESSAVG: 2847800 764.531 -27.5744 -44.8096 -9.3847 492.847 70.3381 -49.9432 72.381 -1258.64 ENERGY: 2847800 6472.8188 12298.5359 5060.6307 265.0044 -113478.1037 1129.6237 1.4271 0.0000 35248.2400 -53001.8232 308.8232 -88250.0632 -52809.3933 308.8111 -12337.3633 -180.7157 456021.0386 -0.8696 -0.4219 SMD 2847900 -15.4104 -7.19442 -23.1019 0 -0 0.317458 PRESSURE: 2847900 -11811 -112.171 87.723 -112.171 -11977.4 71.9996 83.9342 68.6056 -13588.1 GPRESSURE: 2847900 504.932 -272.024 62.5906 -95.5343 268.595 50.9901 -11.9895 98.2285 -1462.13 PRESSAVG: 2847900 738.686 -18.9531 40.1873 -18.9531 452.371 -16.3935 33.0325 -15.5173 -1224.58 GPRESSAVG: 2847900 729.318 -11.6684 36.7838 -22.5598 457.763 -19.4463 33.3084 -12.3772 -1223.79 ENERGY: 2847900 6459.0761 12321.0623 5103.5981 237.3717 -113483.0725 1161.4811 1.5709 0.0000 35136.1069 -53062.8054 307.8407 -88198.9123 -52876.1476 308.9168 -12458.8161 -229.5358 456094.0031 -11.1741 -12.2357 SMD 2848000 -15.3873 -6.69146 -23.2437 0 -0 49.2406 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2848000 -12215.9 -148.387 -218.943 -148.387 -12473.9 28.8554 -224.754 27.4975 -13552.4 GPRESSURE: 2848000 226.595 -167.252 -132.899 -232.397 -160.457 -69.7278 -173.248 -111.616 -1515.61 PRESSAVG: 2848000 825.306 -59.6055 23.4302 -59.6055 471.229 102.017 17.5586 101.242 -1249.32 GPRESSAVG: 2848000 821.394 -56.909 13.1113 -42.9572 468.382 114.913 17.8979 97.7317 -1245.53 TIMING: 2848000 CPU: 36442.6, 0.0229812/step Wall: 36442.6, 0.0229812/step, 28.1583 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2848000 6496.3110 12308.4099 4991.3541 241.3199 -113342.4169 840.8594 1.4308 0.0000 35397.7604 -53064.9714 310.1332 -88462.7319 -52880.3743 309.3948 -12747.3745 -483.1581 457305.2362 15.7388 14.7472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2848000 WRITING COORDINATES TO DCD FILE AT STEP 2848000 WRITING COORDINATES TO RESTART FILE AT STEP 2848000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2848000 FINISHED WRITING RESTART VELOCITIES SMD 2848100 -15.1902 -6.61086 -23.298 0 -0 67.7361 PRESSURE: 2848100 -10757 111.896 -68.8055 111.896 -11200.1 -42.6999 -75.3472 -41.7555 -13172.2 GPRESSURE: 2848100 1044.95 -4.51263 92.5749 103.558 727.693 4.47791 -81.3548 17.271 -989.716 PRESSAVG: 2848100 800.692 -67.9838 -112.045 -67.9838 490.927 15.1475 -118.597 13.7323 -1282.7 GPRESSAVG: 2848100 802.677 -67.4577 -111.07 -78.8574 487.624 12.1642 -111.587 14.6552 -1279.95 ENERGY: 2848100 6519.4095 12342.3632 5027.1545 242.9648 -113619.5729 1287.0083 2.0314 0.0000 35189.5280 -53009.1134 308.3088 -88198.6414 -52819.6405 309.9573 -11709.7430 260.9767 455478.0025 2.9716 3.4518 SMD 2848200 -14.9944 -7.00169 -23.1859 0 -0 28.435 PRESSURE: 2848200 -11404.4 -251.869 1.67728 -251.869 -11750.6 -223.448 -3.30402 -226.888 -13552.8 GPRESSURE: 2848200 426.488 -38.9699 30.8565 89.0606 521.26 -84.2871 -144.997 -210.503 -1319.54 PRESSAVG: 2848200 808.654 76.9419 39.7063 76.9419 429.649 -36.5742 33.2086 -35.8333 -1239.32 GPRESSAVG: 2848200 809.198 77.6184 42.5163 66.9471 432.105 -40.32 24.6481 -38.6544 -1245.75 ENERGY: 2848200 6543.8854 12227.0793 5110.3985 259.0912 -113690.9164 1268.9185 1.1614 0.0000 35250.1797 -53030.2023 308.8402 -88280.3820 -52841.7723 309.7893 -12235.9309 -123.9309 455622.4275 -0.3377 -1.4814 SMD 2848300 -15.0934 -7.59914 -22.8413 0 0 -91.6143 PRESSURE: 2848300 -10964.6 -185.935 90.5083 -185.935 -11968.2 -126.561 80.1563 -124.136 -13726.5 GPRESSURE: 2848300 893.76 31.0316 32.8847 68.1785 310.784 -278.396 -24.2398 -182.485 -1408.25 PRESSAVG: 2848300 835.471 72.5165 5.36534 72.5165 463.584 -50.3058 -0.280977 -51.5541 -1341.09 GPRESSAVG: 2848300 832.278 66.6216 14.5905 84.1475 473.593 -50.8918 -3.70886 -45.0966 -1326.2 ENERGY: 2848300 6444.6254 12322.3312 5109.5103 246.4816 -113563.1390 1173.2587 2.6873 0.0000 35105.2457 -53158.9986 307.5703 -88264.2444 -52962.3303 309.3692 -12219.7692 -67.9027 455536.1773 -14.0125 -6.7765 SMD 2848400 -15.1739 -7.53464 -22.4819 0 0 -216.804 PRESSURE: 2848400 -11166.6 -64.4283 -147.867 -64.4283 -11464.7 163.107 -154.289 168.145 -13123.3 GPRESSURE: 2848400 978.555 21.5322 -270.823 56.8004 785.379 76.8802 -398.995 65.8724 -832.455 PRESSAVG: 2848400 814.798 9.35268 -0.640104 9.35268 460.475 -47.2042 -10.6175 -45.1555 -1257.13 GPRESSAVG: 2848400 817.104 24.2408 -13.4815 -4.42096 448.829 -48.4117 -3.64139 -47.4082 -1262.66 ENERGY: 2848400 6410.3945 12216.6963 5075.1274 265.1943 -113924.5888 1475.8635 3.1322 0.0000 35307.2183 -53170.9622 309.3399 -88478.1806 -52983.3778 309.0416 -11918.2259 310.4932 454703.6794 6.0491 1.0913 SMD 2848500 -15.1067 -7.58041 -22.6521 0 0 -158.013 PRESSURE: 2848500 -11099.7 -452.977 170.706 -452.977 -11832.5 353.057 162.722 362.73 -13495.8 GPRESSURE: 2848500 1181.19 -140.539 131.62 -136.97 579.88 44.0362 201.76 231.937 -1077.93 PRESSAVG: 2848500 871.886 -81.601 37.5009 -81.601 388.937 1.93582 31.228 9.36524 -1306.94 GPRESSAVG: 2848500 872.178 -97.478 35.4822 -70.5608 389.752 6.06738 25.6838 5.74584 -1310.49 ENERGY: 2848500 6458.8705 12424.5691 5032.7285 250.4933 -114100.7546 1590.0627 2.0886 0.0000 35049.8342 -53292.1077 307.0848 -88341.9419 -53112.6800 309.1683 -12142.6847 227.7111 453879.9154 -15.3730 -16.1867 SMD 2848600 -15.2184 -7.52391 -22.8251 0 0 -98.2667 PRESSURE: 2848600 -11378.6 -250.273 155.146 -250.273 -12028.8 0.287074 151.149 8.21761 -13219.4 GPRESSURE: 2848600 813.46 14.9284 222.56 -95.2634 341.105 -124.356 48.3562 35.5253 -1082.11 PRESSAVG: 2848600 791.132 -19.6968 85.6196 -19.6968 379.763 34.651 80.716 38.9118 -1184.25 GPRESSAVG: 2848600 793.878 -22.6692 93.1036 -21.059 379.282 30.8443 80.3004 52.0215 -1188.17 ENERGY: 2848600 6427.1058 12159.7406 5057.0621 277.1635 -114028.2979 1338.3032 0.5984 0.0000 35449.7385 -53318.5858 310.5886 -88768.3243 -53129.9127 308.7062 -12208.9184 24.1505 455569.2020 -4.4516 -5.0021 SMD 2848700 -14.9969 -7.67412 -22.8545 0 0 -88.4262 PRESSURE: 2848700 -11916.4 -167.263 2.43032 -167.263 -11898.9 63.7078 0.448211 66.5977 -13814.7 GPRESSURE: 2848700 143.521 -21.8524 -114.024 -46.5471 301.533 -79.4464 94.7046 -125.379 -1770.89 PRESSAVG: 2848700 895.422 -114.066 -76.0219 -114.066 340.771 19.4516 -78.982 25.8271 -1241.69 GPRESSAVG: 2848700 897.789 -107.816 -78.6554 -111.499 336.291 27.7705 -68.9185 12.3943 -1242.79 ENERGY: 2848700 6485.2461 12423.9999 5087.9539 248.1467 -113660.9885 1054.8782 0.5984 0.0000 35127.3835 -53232.7817 307.7643 -88360.1653 -53041.7547 309.5233 -12543.3087 -441.9448 455972.2461 -1.8316 -2.9021 SMD 2848800 -14.6338 -8.18982 -22.748 0 0 -125.762 PRESSURE: 2848800 -11365.3 -176.077 -236.037 -176.077 -11965.1 -247.835 -241.295 -246.861 -13109.8 GPRESSURE: 2848800 940.205 -63.5933 -402.333 -144.618 523.371 -332.874 -210.579 -126.607 -809.49 PRESSAVG: 2848800 866.15 -69.3687 -61.131 -69.3687 321.036 37.2044 -63.3863 40.8116 -1179.9 GPRESSAVG: 2848800 863.492 -62.8808 -56.6773 -77.2269 327.28 37.4332 -71.4588 46.8168 -1169.94 ENERGY: 2848800 6429.5480 12263.9477 5082.1563 246.0714 -113690.5450 1349.3098 0.5589 0.0000 35132.3862 -53186.5667 307.8081 -88318.9530 -53000.3898 308.5903 -12146.7000 218.0288 455669.8282 2.4278 6.9433 SMD 2848900 -14.389 -7.89623 -22.9072 0 0 -70.8132 PRESSURE: 2848900 -11578.6 -342.426 -13.5548 -342.426 -12091.5 210.454 -12.4919 204.449 -13439.9 GPRESSURE: 2848900 679.606 -48.4437 51.5818 -239.893 148.82 217.416 163.696 229.169 -1252.57 PRESSAVG: 2848900 772.935 -92.8735 -187.592 -92.8735 257.354 26.194 -189.776 24.0042 -1108.14 GPRESSAVG: 2848900 775.45 -98.529 -196.703 -87.2414 261.436 20.1886 -186.355 27.5395 -1115.3 ENERGY: 2848900 6387.4038 12132.7269 5033.1076 233.9471 -113795.8335 1312.6095 0.2379 0.0000 35446.5981 -53249.2026 310.5610 -88695.8007 -53058.0819 309.1880 -12369.9744 -141.3798 455839.8904 -25.9508 -26.1379 SMD 2849000 -14.4463 -7.63027 -22.7758 0 0 -116.785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2849000 -11380.4 177.369 -299.972 177.369 -12413.8 333.367 -303.518 334.75 -13667.1 GPRESSURE: 2849000 530.816 225.244 -199.406 118.246 -53.6221 234.545 -145.362 209.58 -1386.84 PRESSAVG: 2849000 1019.76 11.8271 -52.9352 11.8271 291.792 118.91 -52.6917 117.411 -1149.59 GPRESSAVG: 2849000 1011.26 12.9472 -51.9242 4.08918 279.002 115.295 -53.1023 108.5 -1142.4 TIMING: 2849000 CPU: 36465.6, 0.0230194/step Wall: 36465.6, 0.0230194/step, 28.1988 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2849000 6335.7014 12219.6719 5049.4057 257.1396 -113713.1074 1271.0041 0.7273 0.0000 35369.4380 -53210.0195 309.8850 -88579.4575 -53013.6606 309.2486 -12487.0975 -303.2157 455927.8660 53.9877 49.2882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2849000 WRITING COORDINATES TO DCD FILE AT STEP 2849000 WRITING COORDINATES TO RESTART FILE AT STEP 2849000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2849000 FINISHED WRITING RESTART VELOCITIES SMD 2849100 -14.7822 -7.67496 -22.767 0 0 -120.208 PRESSURE: 2849100 -11306.8 259.523 -71.151 259.523 -12239.2 -5.16702 -78.4472 11.9976 -13777.1 GPRESSURE: 2849100 785.379 228.777 35.6582 84.2957 221.869 -35.9353 -81.2053 -37.8096 -1375.79 PRESSAVG: 2849100 893.814 -61.7151 -57.1307 -61.7151 300.357 132.042 -63.3408 141.11 -1290.89 GPRESSAVG: 2849100 898.754 -58.203 -47.901 -68.9968 314.51 123.997 -62.3079 142.884 -1297.11 ENERGY: 2849100 6340.7011 12194.5270 5098.7733 249.3583 -113653.8677 1275.7635 1.2213 0.0000 35285.6906 -53207.8325 309.1513 -88493.5231 -53017.1474 309.0989 -12441.0547 -122.8457 456383.1052 -32.2388 -27.9501 SMD 2849200 -15.2298 -8.15673 -22.9797 0 0 -46.6383 PRESSURE: 2849200 -11379.3 41.801 -16.8231 41.801 -12089.2 440.562 -19.0513 452.952 -13512 GPRESSURE: 2849200 756.337 105.787 -43.188 156.292 322.146 244.384 -106.488 183.135 -1261.11 PRESSAVG: 2849200 954.764 32.5119 69.5376 32.5119 361.51 90.8657 64.8333 108.922 -1350.71 GPRESSAVG: 2849200 951.666 28.3925 61.694 41.5545 353.993 101.348 61.4945 105.737 -1347.65 ENERGY: 2849200 6433.8042 12151.3760 5080.6233 239.9911 -113585.8718 1244.1271 0.7885 0.0000 35205.8605 -53229.3011 308.4519 -88435.1616 -53044.3759 309.0617 -12326.8606 -60.8764 456308.8525 -11.4801 -13.9971 SMD 2849300 -15.1677 -8.43734 -23.2498 0 -0 46.835 PRESSURE: 2849300 -10548.5 78.1689 212.36 78.1689 -12031.1 124.191 204.373 128.22 -13184.6 GPRESSURE: 2849300 1114.34 61.3827 255.784 30.2715 571.239 175.643 109.24 113.246 -1096.11 PRESSAVG: 2849300 918.97 35.3247 22.2485 35.3247 333.667 45.1066 14.7221 51.8728 -1226.07 GPRESSAVG: 2849300 918.402 35.6951 25.1317 32.4518 333.459 39.6806 19.7108 51.7038 -1230.48 ENERGY: 2849300 6400.6318 12350.9019 5045.2284 238.3078 -114162.9004 1624.3427 0.8909 0.0000 35358.4409 -53144.1559 309.7887 -88502.5969 -52957.9957 309.1179 -11921.3931 196.4897 455615.9852 8.8546 7.1271 SMD 2849400 -14.8413 -8.44366 -23.249 0 -0 46.2064 PRESSURE: 2849400 -11278.4 87.6367 169.586 87.6367 -12749.4 -242.153 161.364 -242.335 -13853.4 GPRESSURE: 2849400 738.864 53.6034 79.7155 -13.5804 -154.805 -106.777 29.3903 -108.127 -1509.32 PRESSAVG: 2849400 944.71 25.4606 70.0385 25.4606 326.995 -9.81577 61.9322 -12.2666 -1270.12 GPRESSAVG: 2849400 953.616 21.397 51.2798 17.5422 334.583 5.87653 59.5246 -4.29869 -1264.36 ENERGY: 2849400 6457.6022 12222.5220 5074.3257 244.2450 -113828.6969 1537.2672 0.3980 0.0000 35187.2353 -53105.1015 308.2887 -88292.3368 -52911.6880 309.5950 -12627.0934 -308.4195 456649.7327 0.5269 7.9452 SMD 2849500 -14.304 -8.43028 -23.125 0 -0 2.76667 PRESSURE: 2849500 -10536.9 284.42 -92.0159 284.42 -11193.4 19.3181 -99.2011 20.9989 -12915.1 GPRESSURE: 2849500 1343.9 73.0998 -80.8827 23.5522 934.254 -10.0387 129.057 193.314 -882.2 PRESSAVG: 2849500 858.915 -46.9857 56.0368 -46.9857 310.324 49.5617 49.464 48.3141 -1261.42 GPRESSAVG: 2849500 856.767 -56.0879 69.8013 -46.7049 307.777 35.6247 49.7408 46.0057 -1262.56 ENERGY: 2849500 6442.2928 12292.4403 5067.5112 248.1055 -113604.4909 1434.1933 0.5043 0.0000 35088.0548 -53031.3886 307.4197 -88119.4434 -52840.5379 308.2770 -11548.4476 465.3184 456436.5210 -30.7285 -32.6708 SMD 2849600 -14.1764 -8.58803 -22.774 0 0 -119.501 PRESSURE: 2849600 -11307.5 -170.784 -46.7093 -170.784 -11916.8 383.354 -53.1428 391.178 -13193.8 GPRESSURE: 2849600 852.045 -125.406 5.22576 -140.563 626.335 258.395 31.1313 268.421 -1019.22 PRESSAVG: 2849600 836.041 -120.786 -13.0236 -120.786 305.67 -36.5596 -21.415 -29.527 -1175.65 GPRESSAVG: 2849600 832.485 -111.784 -0.950159 -103.008 301.737 -37.387 -9.30333 -36.3206 -1175.87 ENERGY: 2849600 6438.9844 12222.2795 5066.6433 250.9668 -113714.3843 1435.4540 1.6063 0.0000 35302.7859 -52995.6641 309.3011 -88298.4500 -52805.8554 308.5966 -12139.3767 153.0542 456510.1067 -11.3139 -13.8823 SMD 2849700 -13.8464 -8.39788 -22.5851 0 0 -185.463 PRESSURE: 2849700 -11372.1 -160.313 -99.634 -160.313 -11888.6 208.131 -105.672 220.716 -13276.1 GPRESSURE: 2849700 981.508 5.8118 -22.3646 -53.8 505.121 -4.05147 57.0622 402.719 -1146.68 PRESSAVG: 2849700 934.497 -83.8546 -16.8008 -83.8546 305.222 44.2724 -22.7166 54.3753 -1236.01 GPRESSAVG: 2849700 937.507 -80.2651 -14.3793 -85.7319 309.877 48.2363 -40.2431 57.3702 -1238.21 ENERGY: 2849700 6466.9292 12102.4957 5061.4537 256.8195 -113851.0017 1546.3329 2.1136 0.0000 35386.2153 -53028.6418 310.0320 -88414.8571 -52847.9875 309.6051 -12178.9367 113.3152 456223.2081 1.2362 3.0592 SMD 2849800 -13.859 -8.32835 -22.8285 0 0 -101.263 PRESSURE: 2849800 -11170.2 -185.149 -271.537 -185.149 -11969.1 -62.4443 -277.872 -37.3114 -13170.7 GPRESSURE: 2849800 841.319 -114.883 -135.21 -96.107 343.891 -51.9964 37.3281 -3.53075 -1055.37 PRESSAVG: 2849800 822.875 -68.9736 -26.3526 -68.9736 393.532 -67.6854 -32.5042 -46.5649 -1136.43 GPRESSAVG: 2849800 821.248 -62.479 -29.5856 -82.5671 385.681 -57.1277 -26.2989 -39.1325 -1136.04 ENERGY: 2849800 6378.0455 12341.5585 5047.8876 259.9120 -113506.8068 1198.8085 3.7345 0.0000 35156.7076 -53120.1525 308.0212 -88276.8601 -52931.5894 309.3392 -12103.3050 43.2786 456875.3323 26.6582 23.6294 SMD 2849900 -14.7905 -8.51179 -22.7066 0 0 -143.975 PRESSURE: 2849900 -12142.8 -126.208 -267.312 -126.208 -11543.9 52.8797 -272.757 74.9884 -13771.5 GPRESSURE: 2849900 318.113 -55.2973 -75.6987 -111.97 517.986 -60.1211 -185.901 190.672 -1444.41 PRESSAVG: 2849900 889.114 -69.3848 -80.6993 -69.3848 358.21 29.0222 -87.5774 58.3243 -1198.07 GPRESSAVG: 2849900 888.811 -79.6797 -89.271 -63.2773 352.812 19.5269 -77.269 51.6542 -1203.22 ENERGY: 2849900 6472.1924 12325.7560 5016.1038 246.6566 -113500.9152 1175.5246 2.9734 0.0000 35142.1779 -53119.5305 307.8939 -88261.7084 -52937.3973 309.0125 -12486.0661 -202.7686 456158.6751 16.4192 12.7995 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2850000 -15.1786 -7.75375 -23.1709 0 -0 16.9813 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2850000 -10774.1 57.2382 82.5278 57.2382 -11838.4 -110.99 77.5118 -100.762 -13309 GPRESSURE: 2850000 1378.14 161.798 123.273 -82.4357 96.53 193.431 100.418 232.766 -1027.33 PRESSAVG: 2850000 806.115 -17.6918 53.1495 -17.6918 393.094 -26.6979 49.2011 -8.87193 -1201.89 GPRESSAVG: 2850000 800.859 -15.8993 48.3679 -24.9358 400.599 -28.7682 39.0765 -2.59578 -1194.39 TIMING: 2850000 CPU: 36488.8, 0.0231464/step Wall: 36488.8, 0.0231464/step, 28.348 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2850000 6424.3419 12176.0430 5004.5436 262.4125 -113346.6884 1207.1188 1.4370 0.0000 34979.4354 -53291.3563 306.4681 -88270.7917 -53108.3206 308.3993 -11973.8231 149.1155 456574.6986 -0.8944 2.3561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2850000 WRITING COORDINATES TO DCD FILE AT STEP 2850000 WRITING COORDINATES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART VELOCITIES SMD 2850100 -15.168 -7.95992 -23.4839 0 -0 125.389 PRESSURE: 2850100 -10995.7 14.8978 100.701 14.8978 -11290.1 -85.2453 95.1185 -75.3551 -13396.7 GPRESSURE: 2850100 1140.23 -38.1213 24.2255 120.397 755.211 155.063 -89.0125 89.7891 -1203.92 PRESSAVG: 2850100 925.714 -96.7418 -182.75 -96.7418 331.733 20.9236 -187.847 32.6371 -1271.71 GPRESSAVG: 2850100 932.748 -95.2242 -170.495 -84.1586 335.765 23.3964 -191.014 28.6937 -1279.72 ENERGY: 2850100 6352.9788 12317.0761 5013.8353 252.4024 -113829.4740 1531.8344 1.4586 0.0000 35138.7834 -53221.1050 307.8642 -88359.8884 -53038.6920 308.4736 -11894.1664 230.5059 456317.6459 -4.7550 -3.7340 SMD 2850200 -14.8499 -8.41436 -22.9497 0 0 -60.5522 PRESSURE: 2850200 -11555.2 -37.2024 2.5087 -37.2024 -12295.4 64.253 3.09009 75.7976 -13794.2 GPRESSURE: 2850200 627.57 -66.7923 -135.317 94.5587 69.1243 176.48 -134.434 22.2826 -1604.76 PRESSAVG: 2850200 778.962 -67.597 49.1208 -67.597 388.715 -18.3194 49.1656 -6.04841 -1114.87 GPRESSAVG: 2850200 769.985 -68.016 42.705 -61.3354 390.466 -19.422 45.8118 -14.5764 -1109.06 ENERGY: 2850200 6464.4710 12188.6461 4998.8170 249.4395 -113690.0851 1307.5314 1.5658 0.0000 35263.9554 -53215.6589 308.9608 -88479.6143 -53025.3479 308.5356 -12548.2974 -302.6871 456757.2431 17.6020 17.1317 SMD 2850300 -14.7473 -8.34385 -23.1334 0 -0 2.91845 PRESSURE: 2850300 -11080.3 -131.781 228.67 -131.781 -11425.5 -199.753 224.081 -192.668 -13028.5 GPRESSURE: 2850300 1017.78 -124.425 86.5539 -133.295 758.991 -94.1097 165.325 -91.3842 -988.425 PRESSAVG: 2850300 719.29 -150.721 87.9027 -150.721 352.565 -15.0231 84.6673 -5.03225 -1124.09 GPRESSAVG: 2850300 727.418 -147.534 85.0897 -158.242 356.318 -10.5203 92.8338 0.547102 -1131.52 ENERGY: 2850300 6361.9470 12202.7788 5016.6367 248.9600 -113444.3653 1340.1182 1.0484 0.0000 35069.9838 -53202.8923 307.2614 -88272.8761 -53014.6015 308.4180 -11844.7804 262.7810 457021.5297 -17.4119 -15.9265 SMD 2850400 -14.7233 -7.82764 -23.232 0 -0 36.8278 PRESSURE: 2850400 -11351.7 -510.004 -253.766 -510.004 -11919.1 -68.0412 -256.246 -61.6507 -13289.6 GPRESSURE: 2850400 1029.43 -34.2087 -174.072 -169.97 707.372 149.552 -149.256 -166.032 -1062.6 PRESSAVG: 2850400 789.295 -72.1422 62.4506 -72.1422 420.895 -4.31263 57.519 0.0369777 -1255.87 GPRESSAVG: 2850400 794.202 -73.503 58.598 -67.8669 416.9 -14.8519 71.5254 2.09994 -1251.84 ENERGY: 2850400 6511.8706 12164.6662 5058.5147 271.9514 -113890.2743 1508.9852 1.5593 0.0000 35055.5739 -53317.1530 307.1351 -88372.7269 -53139.8507 308.3824 -12186.8362 224.7338 456695.3156 -15.2269 -13.5780 SMD 2850500 -15.2069 -7.88334 -23.4218 0 -0 102.422 PRESSURE: 2850500 -11579.2 -219.269 -139.604 -219.269 -12368.7 -216.072 -139.107 -206.985 -13445.9 GPRESSURE: 2850500 667.758 32.7825 -79.8573 21.3437 118.472 -133.985 -65.2024 -236.4 -1455.86 PRESSAVG: 2850500 707.523 -74.1136 -5.01713 -74.1136 501.311 -3.86429 -5.79526 4.0476 -1178.43 GPRESSAVG: 2850500 700.362 -81.9813 -0.120131 -80.1984 492.921 1.66724 -20.5777 -2.10427 -1175.8 ENERGY: 2850500 6464.5138 12215.3364 5073.1760 237.9765 -113513.2352 1203.6717 1.7039 0.0000 35043.7304 -53273.1266 307.0314 -88316.8569 -53081.8734 307.9707 -12464.5874 -223.2112 458187.3806 10.1356 5.8286 SMD 2850600 -14.946 -7.8739 -22.7462 0 0 -132.638 PRESSURE: 2850600 -11705.7 -208.72 53.2863 -208.72 -12069.7 33.6531 58.372 34.9191 -13245.8 GPRESSURE: 2850600 636.851 120.045 78.5852 -176.306 473.082 -129.784 -87.5955 -60.3108 -1580.07 PRESSAVG: 2850600 647.119 -128.196 -9.42782 -128.196 405.858 -64.7639 -7.40287 -60.2288 -1119.02 GPRESSAVG: 2850600 648.193 -119.201 -6.98484 -124.744 411.766 -63.5858 -17.1068 -52.0117 -1117.47 ENERGY: 2850600 6506.2154 12091.7383 5009.2070 241.7767 -113572.9869 1304.8255 2.5292 0.0000 35196.1689 -53220.5259 308.3669 -88416.6947 -53039.6278 308.7167 -12340.3589 -156.7109 457421.2243 -22.0155 -19.1700 SMD 2850700 -14.6377 -8.28463 -22.7856 0 0 -119.297 PRESSURE: 2850700 -11674.6 -322.025 207.027 -322.025 -12550.8 281.217 210.087 282.053 -13364.9 GPRESSURE: 2850700 360.919 -169.152 116.328 -51.1731 -39.2563 134.83 98.7107 91.3066 -1320.78 PRESSAVG: 2850700 695.427 -41.7012 22.1886 -41.7012 449.957 32.5809 27.2325 33.1553 -1073.46 GPRESSAVG: 2850700 697.332 -50.5537 8.25679 -43.9562 455.041 24.8648 34.6325 34.3109 -1081.88 ENERGY: 2850700 6401.8934 12171.6158 5084.2307 235.2939 -113551.3349 1367.6759 2.5550 0.0000 35111.2839 -53176.7863 307.6232 -88288.0701 -52988.9738 308.3201 -12530.0760 -333.0401 456409.2976 23.9751 23.4993 SMD 2850800 -14.9289 -8.32406 -23.202 0 -0 24.9991 PRESSURE: 2850800 -11575.3 -159.329 501.246 -159.329 -11420.9 -4.77729 503.743 4.89387 -13040.8 GPRESSURE: 2850800 716.478 -89.6505 410.225 -89.2429 778.925 10.3725 137.02 -155.727 -847.634 PRESSAVG: 2850800 661.756 -180.809 127.055 -180.809 435.19 61.7012 132.425 69.4462 -1137.01 GPRESSAVG: 2850800 669.925 -185.415 140.975 -179.138 431.651 73.436 120.771 73.9828 -1130.69 ENERGY: 2850800 6369.4781 12195.0069 5064.8584 261.2128 -113819.8697 1527.2844 2.0948 0.0000 35209.6060 -53190.3283 308.4847 -88399.9343 -53005.7538 309.0627 -12012.3378 215.9229 455866.6793 -13.3547 -9.7060 SMD 2850900 -14.9446 -8.08472 -23.3126 0 -0 63.0917 PRESSURE: 2850900 -12045.3 -387.995 184.45 -387.995 -11635.7 538.897 179.281 547.179 -13335.5 GPRESSURE: 2850900 391.157 -535.007 52.5331 -390.869 694.096 277.541 40.448 332.241 -1314.21 PRESSAVG: 2850900 514.505 -86.3068 88.5476 -86.3068 603.323 114.758 86.6776 121.692 -1160.88 GPRESSAVG: 2850900 519.285 -81.1227 81.156 -92.6719 601.23 108.77 96.5431 111.488 -1163.47 ENERGY: 2850900 6460.3395 12109.6568 5114.9686 256.4251 -113615.9554 1349.5140 1.8242 0.0000 35092.8105 -53230.4167 307.4614 -88323.2272 -53041.2154 308.8263 -12338.8349 -76.3199 455538.2245 -14.3492 -14.3189 SMD 2851000 -14.8434 -8.01517 -22.868 0 0 -91.7078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2851000 -11840.9 -132.407 502.811 -132.407 -11788.8 -179.43 504.943 -175.891 -13512.9 GPRESSURE: 2851000 570.936 -44.2511 191.07 -100.021 761.558 -284.309 278.787 -44.0649 -1141.68 PRESSAVG: 2851000 690.84 -126.783 179.134 -126.783 535.365 89.0588 178.07 93.7146 -1230.88 GPRESSAVG: 2851000 683.699 -118.479 180.27 -131.571 530.625 91.0706 180.921 96.8275 -1223.09 TIMING: 2851000 CPU: 36512, 0.023193/step Wall: 36512, 0.023193/step, 28.3986 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2851000 6404.5072 12129.3683 5058.3372 253.0512 -113612.7165 1422.5691 1.3481 0.0000 35110.7518 -53232.7835 307.6186 -88343.5354 -53040.7872 308.9094 -12380.8909 63.6054 455267.1858 -1.5579 -2.9214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2851000 WRITING COORDINATES TO DCD FILE AT STEP 2851000 WRITING COORDINATES TO RESTART FILE AT STEP 2851000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2851000 FINISHED WRITING RESTART VELOCITIES SMD 2851100 -15.0371 -8.05821 -22.7091 0 0 -147.263 PRESSURE: 2851100 -11900.7 -490.574 430.459 -490.574 -11697.3 -280.332 431.294 -272.685 -12712.6 GPRESSURE: 2851100 630.493 -294.291 240.865 -315.469 736.168 -32.0662 242.448 -81.0543 -529.497 PRESSAVG: 2851100 591.175 -46.204 124.24 -46.204 557.299 77.2154 125.894 81.9515 -1155.77 GPRESSAVG: 2851100 587.547 -51.2986 127.872 -33.4533 558.322 89.0468 116.928 88.8523 -1160.55 ENERGY: 2851100 6347.8746 12184.8519 5100.3310 259.5727 -113570.6633 1234.4275 2.8533 0.0000 35232.8594 -53207.8929 308.6884 -88440.7522 -53011.7262 308.0210 -12103.5098 279.0547 455561.0297 -2.4325 -4.8925 SMD 2851200 -15.3917 -8.08875 -22.7403 0 0 -136.756 PRESSURE: 2851200 -11531.1 163.746 501.69 163.746 -11467.1 127.085 502.449 137.249 -13194 GPRESSURE: 2851200 806.619 128.567 293.535 53.4827 856.814 243.694 201.39 117.687 -1166.9 PRESSAVG: 2851200 684.795 -101.815 166.872 -101.815 487.084 -48.5349 167.533 -38.7976 -1118.4 GPRESSAVG: 2851200 680.176 -106.23 159.994 -103.079 487.271 -56.7252 174.872 -50.3925 -1119.19 ENERGY: 2851200 6376.8349 12220.7676 5068.3885 244.7483 -113497.1006 1412.9419 3.0231 0.0000 35005.7462 -53164.6501 306.6986 -88170.3964 -52984.4097 308.5573 -12064.0688 165.5095 455569.4279 17.8257 16.0856 LDB: ============= START OF LOAD BALANCING ============== 36524.3 LDB: ============== END OF LOAD BALANCING =============== 36524.3 SMD 2851300 -15.4416 -7.86618 -23.044 0 0 -31.6041 PRESSURE: 2851300 -11920.7 161.961 167.313 161.961 -12272.7 25.0471 166.032 28.8923 -13403.5 GPRESSURE: 2851300 309.876 364.296 33.4882 102.194 155.939 -21.533 -17.1657 -40.2889 -1368.22 PRESSAVG: 2851300 590.814 48.5958 185.754 48.5958 599.479 101.839 183.619 108.22 -1203.14 GPRESSAVG: 2851300 594.538 62.1463 192.803 36.941 610.956 100.482 170.631 102.55 -1207.86 ENERGY: 2851300 6486.8121 12131.3942 5048.7395 232.0115 -113101.7746 1062.9676 0.9874 0.0000 35014.2337 -53124.6284 306.7729 -88138.8621 -52945.6427 308.3828 -12532.3082 -300.8009 457213.6349 -4.2807 -0.7886 LDB: ============= START OF LOAD BALANCING ============== 36526.7 LDB: TIME 36526.7 LOAD: AVG 1.51224 MAX 1.55329 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23013 LDB: TIME 36526.7 LOAD: AVG 1.51224 MAX 1.55329 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23013 LDB: ============== END OF LOAD BALANCING =============== 36526.7 SMD 2851400 -15.2808 -7.97259 -23.0266 0 0 -38.0123 PRESSURE: 2851400 -12151.8 224.26 651.29 224.26 -11624.6 202.966 649.154 213.37 -13573 GPRESSURE: 2851400 380.266 279.524 307.891 108.853 612.081 330.416 308.538 250.235 -1246.64 PRESSAVG: 2851400 599.005 116.823 231.694 116.823 619.887 -19.8288 229.524 -10.5034 -1173.64 GPRESSAVG: 2851400 593.546 108.748 230.833 129.04 619.972 -18.7641 234.748 -15.0181 -1162.51 ENERGY: 2851400 6485.7609 12235.3358 5112.4266 247.3492 -113610.1583 1341.6277 1.2529 0.0000 35068.7638 -53117.6415 307.2507 -88186.4053 -52930.2692 308.2102 -12449.8127 -84.7656 456334.4437 15.0858 17.0015 SMD 2851500 -15.1038 -8.48292 -23.0244 0 0 -39.1155 PRESSURE: 2851500 -11691 101.436 650.926 101.436 -11681.9 136.741 662.903 154.661 -13557.2 GPRESSURE: 2851500 472.631 69.4251 459.238 163.237 504.445 -28.9444 442.726 120.292 -1387.63 PRESSAVG: 2851500 517.119 -6.66224 259.297 -6.66224 601.611 -26.9193 265.283 -13.2175 -1210.37 GPRESSAVG: 2851500 524.432 -9.46139 250.936 -6.40196 586.999 -39.8684 272.741 0.716779 -1220.68 ENERGY: 2851500 6361.1060 12181.8376 5132.2357 252.9385 -113364.8002 1172.2501 1.9689 0.0000 35163.7309 -53098.7325 308.0827 -88262.4634 -52907.0865 308.6007 -12310.0244 -136.8503 456720.5632 -30.5459 -36.4179 SMD 2851600 -15.1497 -8.20507 -23.0898 0 0 -16.7531 PRESSURE: 2851600 -11485.8 53.5392 315.159 53.5392 -11236.6 213.387 323.21 231.531 -13122.4 GPRESSURE: 2851600 555.993 146.081 53.7594 108.959 961.366 43.8035 294.918 79.5101 -1083.1 PRESSAVG: 2851600 490.267 12.5855 212.203 12.5855 731.227 19.7376 222.585 36.366 -1145.23 GPRESSAVG: 2851600 492.345 15.8551 215.752 0.224372 730.968 25.4182 219.138 30.4475 -1147.16 ENERGY: 2851600 6306.5371 12268.6234 5066.4526 253.2598 -113475.1953 1284.3505 2.5085 0.0000 35269.1530 -53024.3102 309.0064 -88293.4633 -52840.1109 308.7257 -11948.2431 144.7522 456856.0149 25.4228 25.3849 SMD 2851700 -15.3946 -8.11672 -23.0048 0 0 -46.6125 PRESSURE: 2851700 -11334 129.432 269.664 129.432 -11115.7 -20.3794 270.749 -12.9215 -13047.2 GPRESSURE: 2851700 634.546 257.222 48.7685 261.582 818.357 -94.5225 -8.72616 -132.677 -1091.96 PRESSAVG: 2851700 536.648 36.4955 105.599 36.4955 612.161 -116.773 111.308 -103.618 -1280.86 GPRESSAVG: 2851700 532.427 36.4229 105.698 46.9552 611.879 -108.349 103.493 -100.957 -1272.6 ENERGY: 2851700 6340.2949 12271.3051 5108.2045 232.3669 -113483.9636 1314.9858 1.6554 0.0000 35254.1150 -52961.0360 308.8746 -88215.1510 -52778.8350 308.6277 -11832.2897 120.3147 456320.3086 -44.0178 -42.7650 SMD 2851800 -15.2873 -7.9917 -22.804 0 0 -116.724 PRESSURE: 2851800 -12385.1 -112.374 693.157 -112.374 -11091.8 -486.203 693.443 -487.734 -12895.9 GPRESSURE: 2851800 328.361 -25.664 355.914 -62.3443 1018.14 -296.546 419.059 -299.203 -928.22 PRESSAVG: 2851800 466.159 188.481 147.023 188.481 675.065 -107.409 148.448 -104.658 -1083.27 GPRESSAVG: 2851800 465.916 185.56 148.567 188.565 676.569 -114.66 149.943 -99.2263 -1081.25 ENERGY: 2851800 6404.3664 12153.9807 5062.1953 253.1037 -113253.4629 1254.9815 1.1093 0.0000 35173.0859 -52950.6402 308.1647 -88123.7261 -52766.5774 308.6645 -12124.2613 139.4264 456654.5622 19.3188 20.4106 SMD 2851900 -15.809 -7.6124 -22.4751 0 0 -231.336 PRESSURE: 2851900 -12273.9 -96.5257 424.293 -96.5257 -11617.5 -322.209 428.089 -323.936 -13524.3 GPRESSURE: 2851900 75.7791 32.9248 324.188 -53.7965 242.219 -130.064 255.541 -176.237 -1420.53 PRESSAVG: 2851900 496.299 38.6867 238.998 38.6867 610.475 -89.2488 241.285 -92.9389 -1047.29 GPRESSAVG: 2851900 502.954 40.7191 241.766 31.8653 614.659 -90.0458 255.926 -86.7012 -1046.77 ENERGY: 2851900 6269.7913 12163.7621 5114.1888 253.9521 -113133.5629 1126.3800 1.8098 0.0000 35187.6066 -53016.0722 308.2919 -88203.6787 -52817.5192 308.6223 -12471.9359 -367.5116 457366.5231 19.8291 23.6144 SMD 2852000 -16.3439 -7.55168 -22.8446 0 0 -103.306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2852000 -11586.8 -60.1281 581.877 -60.1281 -11543.9 -45.4358 580.204 -45.1881 -13548.1 GPRESSURE: 2852000 530.796 -236.529 339.18 -98.6581 585.593 -92.6676 217.067 -144.055 -1198.43 PRESSAVG: 2852000 594.808 -15.2712 175.206 -15.2712 648.499 -69.6582 175.613 -69.4931 -1163.75 GPRESSAVG: 2852000 591.54 -12.0977 181.291 -18.5222 651.398 -64.0639 163.678 -79.6661 -1168.6 TIMING: 2852000 CPU: 36535.3, 0.0233619/step Wall: 36535.3, 0.0233619/step, 28.5988 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2852000 6388.5312 12105.3679 5059.1775 244.7115 -113161.1850 1258.8390 1.8799 0.0000 35195.8930 -52906.7849 308.3645 -88102.6779 -52720.4355 308.8835 -12226.2958 -27.3479 456872.5309 26.5173 24.7775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2852000 WRITING COORDINATES TO DCD FILE AT STEP 2852000 WRITING COORDINATES TO RESTART FILE AT STEP 2852000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2852000 FINISHED WRITING RESTART VELOCITIES SMD 2852100 -16.4442 -7.68451 -22.9222 0 0 -76.7077 PRESSURE: 2852100 -11267.9 236.132 145.881 236.132 -11632.5 -215.959 135.712 -215.533 -13212.1 GPRESSURE: 2852100 991.681 410.178 33.6043 59.2349 908.328 -201.022 65.868 -270.864 -929.274 PRESSAVG: 2852100 727.369 46.7139 131.246 46.7139 594.417 -80.5121 124.313 -79.9194 -1279.6 GPRESSAVG: 2852100 724.704 39.8251 124.264 48.0781 591.462 -72.6357 124.449 -80.2021 -1272.09 ENERGY: 2852100 6386.4208 12096.2181 5008.8275 238.1060 -113324.1666 1446.1959 1.7160 0.0000 35207.8703 -52938.8120 308.4695 -88146.6823 -52754.4016 308.9484 -12037.4634 323.5783 456343.8761 14.0619 14.6929 SMD 2852200 -16.3745 -7.76817 -22.8817 0 0 -91.1122 PRESSURE: 2852200 -11816.1 161.011 210.496 161.011 -12036.9 -207.783 204.793 -215.903 -13624.2 GPRESSURE: 2852200 409.666 57.077 86.4091 138.395 69.4303 -136.29 97.6652 42.8645 -1373.22 PRESSAVG: 2852200 692.382 59.954 75.5388 59.954 500.938 -108.883 66.6272 -112.819 -1200.06 GPRESSAVG: 2852200 689.616 61.4862 71.4988 74.7201 497.063 -114.34 78.3181 -108.637 -1203.14 ENERGY: 2852200 6326.5100 12217.6484 5056.1844 261.6505 -113188.6363 1160.1226 1.2341 0.0000 35334.5139 -52830.7725 309.5790 -88165.2863 -52634.7578 309.3176 -12492.4029 -298.0416 457365.6583 -2.2455 -5.4855 SMD 2852300 -15.7843 -7.93717 -22.9582 0 0 -64.9053 PRESSURE: 2852300 -11183.4 159.507 258.794 159.507 -11566.3 -323.549 260.595 -322.504 -13041.5 GPRESSURE: 2852300 925.259 -35.2398 136.428 135.769 705.754 -98.0709 106.567 -318.834 -902.697 PRESSAVG: 2852300 714.448 144.018 120.851 144.018 501.489 -4.92727 117.899 -6.6689 -1185.82 GPRESSAVG: 2852300 715.714 148.359 127.074 140.809 501.736 -3.03924 124.262 -12.5284 -1190.43 ENERGY: 2852300 6453.8784 12142.8527 4988.4249 233.9458 -113238.5221 1362.8957 1.8229 0.0000 35252.5281 -52802.1737 308.8607 -88054.7018 -52618.9525 309.7501 -11930.4132 242.7718 456657.3788 10.0396 9.0051 SMD 2852400 -14.9153 -7.92693 -22.297 0 0 -294.923 PRESSURE: 2852400 -11651.9 37.4141 -271.994 37.4141 -11431.9 32.9418 -265.682 31.9358 -13325.2 GPRESSURE: 2852400 348.166 89.8768 -160.402 -11.3729 598.565 82.1183 -90.5808 -47.7502 -1454.55 PRESSAVG: 2852400 752.636 89.2518 170.909 89.2518 339.668 -110.615 175.435 -110.591 -1132.27 GPRESSAVG: 2852400 741.804 86.0545 178.891 87.2931 336.801 -115.037 168.644 -106.095 -1133.29 ENERGY: 2852400 6371.5188 12310.7792 5000.3170 276.5869 -112998.9715 1003.4278 2.5206 0.0000 35183.1618 -52850.6592 308.2530 -88033.8211 -52665.4616 309.6997 -12136.3168 -169.2729 457604.6296 -13.3215 -18.2288 SMD 2852500 -14.7135 -8.19547 -22.8566 0 0 -100.888 PRESSURE: 2852500 -11578.7 -103.415 24.7309 -103.415 -12037.2 -238.481 25.8053 -232.509 -13300.5 GPRESSURE: 2852500 398.663 150.17 214.749 110.568 112.891 -250.119 162.751 -246.433 -1273.85 PRESSAVG: 2852500 554.127 76.3726 -72.7722 76.3726 478.363 40.0759 -69.6464 40.2041 -1129.87 GPRESSAVG: 2852500 556.309 75.5135 -77.6452 78.4904 478.42 44.7798 -76.4615 38.7305 -1130.29 ENERGY: 2852500 6418.6460 12256.6930 4987.4952 247.7373 -113127.8927 1085.9807 3.8620 0.0000 35299.5102 -52827.9683 309.2724 -88127.4785 -52644.4789 309.5826 -12305.4842 -254.0978 455944.6657 -32.4616 -31.8527 SMD 2852600 -15.3805 -8.13361 -23.1823 0 -0 11.9208 PRESSURE: 2852600 -11238.5 61.9268 170.623 61.9268 -11827.4 335.361 168.581 330.458 -12839.3 GPRESSURE: 2852600 656.724 300.977 150.828 202.113 121.639 297.416 243.218 122.531 -967.554 PRESSAVG: 2852600 680.972 96.3343 -3.99557 96.3343 394.279 80.7306 -5.36016 80.5054 -1081.46 GPRESSAVG: 2852600 686.969 104.463 -2.12211 92.0537 393.307 71.1147 -12.6141 70.2215 -1082.48 ENERGY: 2852600 6439.9087 12227.1295 5008.6172 237.9212 -113098.0852 1165.6067 2.8370 0.0000 35091.4102 -52924.6548 307.4491 -88016.0650 -52734.5174 309.4678 -11968.4255 -63.0635 456148.1373 -2.0703 -0.7338 SMD 2852700 -15.8475 -7.9702 -22.8959 0 0 -87.9372 PRESSURE: 2852700 -11112.8 -260.506 421.054 -260.506 -11560.7 43.5665 424.62 34.1936 -13245.9 GPRESSURE: 2852700 975.43 -123.307 348.499 -131.138 657.438 21.6539 322.661 38.8936 -1113.2 PRESSAVG: 2852700 766.598 -26.2482 40.3379 -26.2482 325.207 126.326 40.5854 118.306 -1154.96 GPRESSAVG: 2852700 765.153 -28.4725 38.8558 -17.872 333.919 135.533 40.4548 127.613 -1148.99 ENERGY: 2852700 6515.3512 12210.9288 4960.7570 242.9674 -113617.4193 1404.0776 0.8856 0.0000 35322.6127 -52959.8390 309.4748 -88282.4517 -52776.0259 309.5094 -11973.1266 173.2231 455269.8081 -21.0527 -16.6398 SMD 2852800 -15.9604 -7.6807 -23.2403 0 -0 31.3635 PRESSURE: 2852800 -11344.5 54.0619 -282.492 54.0619 -11929.4 4.49758 -281.199 -0.602495 -13091.1 GPRESSURE: 2852800 682.647 51.8896 -153.671 171.113 635.015 -102.797 -132.568 -456.445 -933.671 PRESSAVG: 2852800 697.164 61.3061 -35.1186 61.3061 417.502 22.0351 -29.7753 15.1515 -1070.31 GPRESSAVG: 2852800 694.027 42.8632 -33.6848 59.8326 414.187 20.0419 -26.7446 16.2449 -1065.68 ENERGY: 2852800 6395.0898 12281.8797 5016.1540 261.0485 -113428.0500 1193.8373 0.1872 0.0000 35369.2505 -52910.6031 309.8834 -88279.8535 -52717.4893 310.7274 -12121.6503 127.9970 455700.4686 14.7857 14.1771 SMD 2852900 -15.6743 -7.4757 -23.3191 0 -0 58.3871 PRESSURE: 2852900 -11857.2 -302.672 58.4742 -302.672 -12069.9 299.083 58.9231 301.483 -13851.3 GPRESSURE: 2852900 433.561 10.9909 271.533 -96.4476 234.819 45.2369 151.268 15.3852 -1593.24 PRESSAVG: 2852900 755.386 -45.9002 67.5017 -45.9002 531.909 115.145 68.447 114.21 -1312.61 GPRESSAVG: 2852900 764.994 -29.8096 59.7505 -58.3195 516.223 112.486 76.0038 103.832 -1317.61 ENERGY: 2852900 6404.7324 12182.0087 5013.2746 235.2110 -113336.7902 1255.9675 0.4650 0.0000 35365.7416 -52879.3895 309.8526 -88245.1312 -52693.3960 310.3279 -12592.7792 -308.2877 457240.3157 -8.4387 -12.1296 SMD 2853000 -15.5252 -7.13844 -23.1821 0 -0 10.46 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2853000 -11744.2 -261.494 -52.9784 -261.494 -11810.7 107.11 -49.013 117.005 -13285.5 GPRESSURE: 2853000 617.775 -213.056 -40.0486 -191.436 603.251 6.97785 -10.8226 -45.4959 -1261.33 PRESSAVG: 2853000 754.166 -71.9883 -2.22049 -71.9883 421.212 169.961 -0.870043 175.264 -1226.4 GPRESSAVG: 2853000 751.289 -69.4953 0.808204 -65.9071 432.232 175.456 -3.47257 189.443 -1229.19 TIMING: 2853000 CPU: 36558.4, 0.0230903/step Wall: 36558.4, 0.0230903/step, 28.26 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2853000 6403.4594 12177.1789 5040.8378 247.1176 -113360.2307 1371.5739 0.4126 0.0000 35200.4369 -52919.2136 308.4043 -88119.6505 -52732.7398 309.8560 -12280.1487 -13.4359 456177.9588 -17.0081 -15.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2853000 WRITING COORDINATES TO DCD FILE AT STEP 2853000 WRITING COORDINATES TO RESTART FILE AT STEP 2853000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2853000 FINISHED WRITING RESTART VELOCITIES SMD 2853100 -15.7011 -7.02711 -23.322 0 -0 58.7031 PRESSURE: 2853100 -11923.6 -113.659 209.919 -113.659 -11921.3 299.604 213.407 315.869 -13296.5 GPRESSURE: 2853100 133.74 -155.296 81.5098 -244.099 127.461 187.868 138.871 168.816 -1416.36 PRESSAVG: 2853100 812.972 -55.8037 -33.5044 -55.8037 536.923 98.939 -29.3143 113.712 -1284.89 GPRESSAVG: 2853100 813.724 -62.0981 -41.1535 -55.7527 533.791 96.7157 -23.8337 105.165 -1290.54 ENERGY: 2853100 6385.8490 12300.5408 5024.5891 255.2759 -113388.4497 1306.9996 0.8335 0.0000 35253.4506 -52860.9112 308.8688 -88114.3618 -52679.1406 309.7204 -12380.4905 -385.0545 457203.4997 21.6679 18.9911 SMD 2853200 -15.2961 -7.64585 -22.9215 0 0 -80.7762 PRESSURE: 2853200 -11421.8 66.4478 -426.126 66.4478 -11578.2 154.176 -429.052 167.229 -13363.8 GPRESSURE: 2853200 900.233 103.663 -267.411 55.3473 358.764 87.2811 -130.002 145.423 -1275.86 PRESSAVG: 2853200 726.394 22.4094 -77.3447 22.4094 560.691 78.5168 -74.9788 93.6516 -1263.29 GPRESSAVG: 2853200 728.845 21.9814 -62.7204 17.1567 563.138 76.9161 -75.3051 102.381 -1261.04 ENERGY: 2853200 6366.1976 12284.4018 5013.4875 228.3537 -113474.3845 1383.6277 0.8682 0.0000 35232.0846 -52965.3634 308.6816 -88197.4481 -52779.7444 309.7258 -12121.2540 -5.6214 455949.6450 7.9325 10.3146 SMD 2853300 -14.8433 -8.09784 -22.6068 0 0 -190.438 PRESSURE: 2853300 -10861.8 -120.133 -302.49 -120.133 -11260.1 -329.742 -305.083 -315.22 -13180.1 GPRESSURE: 2853300 1081.71 0.167572 -123.354 -205.052 780.692 -177.327 -217.024 -220.408 -1154.02 PRESSAVG: 2853300 777.872 -0.269093 -17.9347 -0.269093 558.032 182.86 -21.6104 195.897 -1348.45 GPRESSAVG: 2853300 775.079 -5.66547 -20.3299 6.2803 554.911 183.073 -21.9649 185.809 -1344.42 ENERGY: 2853300 6422.0592 12235.0545 5017.5906 225.8186 -113280.2333 1207.8208 2.0113 0.0000 35187.0805 -52982.7977 308.2873 -88169.8782 -52796.7417 309.0263 -11767.3274 236.1274 456299.3762 -4.1831 -4.8085 SMD 2853400 -14.8131 -7.96847 -22.8795 0 0 -96.0445 PRESSURE: 2853400 -12220.2 469.005 33.4992 469.005 -11187.1 198.625 31.9838 222.441 -13482.5 GPRESSURE: 2853400 28.2537 311.982 -14.9874 403.533 814.012 262.641 -44.0348 234.509 -1346.2 PRESSAVG: 2853400 708.518 63.7218 -80.8234 63.7218 545.417 84.7595 -81.6122 103.49 -1264.74 GPRESSAVG: 2853400 715.588 73.9679 -71.8005 74.9229 549.629 79.7645 -66.567 112.592 -1262.69 ENERGY: 2853400 6372.4577 12216.8540 5011.4719 247.0529 -113417.4527 1199.3068 1.7547 0.0000 35393.0166 -52975.5380 310.0916 -88368.5546 -52784.1843 309.6696 -12296.5925 -167.9785 456806.7958 -3.6030 0.8424 SMD 2853500 -15.257 -7.93257 -23.8367 0 -0 236.112 PRESSURE: 2853500 -12078.3 244.793 -162.155 244.793 -12116.9 -119.351 -161.983 -109.825 -13279.6 GPRESSURE: 2853500 342.951 173.867 -194.19 185.594 230.196 92.8418 -179.427 44.1662 -1130.12 PRESSAVG: 2853500 731.279 119.226 -69.2433 119.226 611.519 117.775 -69.9152 133.328 -1241.04 GPRESSAVG: 2853500 732.707 120.33 -76.4144 107.841 615.977 124.5 -93.1535 118.461 -1235.45 ENERGY: 2853500 6510.5307 12277.4447 5042.5746 260.4613 -113485.9928 1296.7504 0.5906 0.0000 35139.6260 -52958.0145 307.8715 -88097.6405 -52775.2170 309.6369 -12491.5759 -185.6593 456020.6102 33.9201 37.7434 SMD 2853600 -14.798 -8.24717 -23.9348 0 -0 269.87 PRESSURE: 2853600 -11566.3 -206.041 -135.998 -206.041 -12149 142.49 -135.226 149.592 -13562.2 GPRESSURE: 2853600 652.752 -36.7387 -62.9909 2.09415 32.0384 148.992 -168.64 143.175 -1254.84 PRESSAVG: 2853600 677.057 47.9015 -12.5594 47.9015 481.561 61.156 -11.0141 66.054 -1164.26 GPRESSAVG: 2853600 674.353 46.9722 -21.122 44.2346 482.844 67.8298 -1.73124 73.0164 -1175.8 ENERGY: 2853600 6339.6026 12147.8730 5020.1259 237.4917 -113108.8027 1124.8812 0.6252 0.0000 35292.4601 -52945.7430 309.2106 -88238.2031 -52753.7186 309.0581 -12425.8392 -190.0173 456284.4483 -1.8792 -6.1995 SMD 2853700 -15.1253 -8.20475 -22.8823 0 0 -96.1077 PRESSURE: 2853700 -11372.8 94.3123 -361.558 94.3123 -10992 -114.617 -355.458 -118.504 -12953.9 GPRESSURE: 2853700 1030.09 85.3917 -410.437 -0.94943 1204.21 -43.9266 -353.341 -76.2022 -865.224 PRESSAVG: 2853700 664.201 86.453 -119.479 86.453 517.358 122.197 -116.482 123.924 -1117.32 GPRESSAVG: 2853700 662.424 91.9458 -113.444 88.1204 514.682 117.179 -122.221 115.967 -1122.81 ENERGY: 2853700 6455.5958 12153.2665 5012.8854 240.7705 -113289.7963 1436.9011 0.4411 0.0000 35170.4787 -52819.4572 308.1419 -87989.9359 -52642.7399 309.7988 -11772.8926 456.3566 455607.7843 21.4125 18.0973 SMD 2853800 -15.0522 -7.59675 -22.6314 0 0 -183.641 PRESSURE: 2853800 -12415.7 -263.737 -28.7236 -263.737 -11483.7 -350.651 -13.8787 -349.254 -13161.2 GPRESSURE: 2853800 111.286 -236.571 -153.451 -179.905 632.142 -150.081 -105.171 -41.2389 -1193.02 PRESSAVG: 2853800 541.497 -51.4774 -157.174 -51.4774 595.427 23.1098 -145.912 21.0028 -1103.45 GPRESSAVG: 2853800 530.245 -59.9043 -157.223 -46.2621 592.542 14.4617 -139.668 32.5513 -1100.24 ENERGY: 2853800 6508.0833 12192.6142 5072.3312 257.7624 -113215.9855 1333.8826 0.6441 0.0000 34983.0728 -52867.5949 306.4999 -87850.6677 -52689.5587 309.5686 -12353.5305 -149.8641 456081.1394 11.1587 7.5154 SMD 2853900 -15.2923 -7.31321 -22.5047 0 0 -228.008 PRESSURE: 2853900 -12209.6 -409.836 211.642 -409.836 -11547.4 319.356 224.992 313.749 -13241.4 GPRESSURE: 2853900 119.408 -197.912 30.0683 -148.805 533.414 271.332 69.78 294.739 -1049.49 PRESSAVG: 2853900 463.01 -61.0416 -68.3185 -61.0416 604.757 31.916 -52.5527 30.0515 -1030.78 GPRESSAVG: 2853900 477.072 -53.2351 -75.2262 -62.3431 608.874 31.1447 -50.4524 36.5978 -1035.5 ENERGY: 2853900 6389.1245 12103.4442 5038.1661 239.9624 -113166.8975 1212.1346 0.9467 0.0000 35272.2760 -52910.8430 309.0337 -88183.1190 -52727.4955 308.6632 -12332.8218 -132.2223 456252.1155 12.3281 16.8148 SMD 2854000 -15.5181 -7.46944 -22.5021 0 0 -229.261 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2854000 -11833.2 -530.144 127.768 -530.144 -11205.5 378.826 142.066 374.377 -12484.6 GPRESSURE: 2854000 710.486 -160.681 4.19682 -258.493 907.587 -7.23806 66.2467 258.858 -689.758 PRESSAVG: 2854000 424.037 -104.696 -62.4461 -104.696 734.962 144.259 -49.0601 136.602 -1146.6 GPRESSAVG: 2854000 416.6 -101.836 -57.5747 -97.6971 729.656 143.676 -61.255 116.219 -1137.46 TIMING: 2854000 CPU: 36581.6, 0.0231907/step Wall: 36581.6, 0.0231907/step, 28.3764 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2854000 6364.4411 12115.0151 5023.8773 252.9497 -113478.1651 1523.9880 2.0204 0.0000 35216.0481 -52979.8255 308.5411 -88195.8736 -52785.7343 308.2054 -11841.0744 309.4383 456114.7712 4.1335 2.9325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2854000 WRITING COORDINATES TO DCD FILE AT STEP 2854000 WRITING COORDINATES TO RESTART FILE AT STEP 2854000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2854000 FINISHED WRITING RESTART VELOCITIES SMD 2854100 -15.3136 -7.94384 -23.0585 0 0 -36.2985 PRESSURE: 2854100 -11135 -248.622 299.64 -248.622 -10918.2 391.528 305.474 383.005 -12228 GPRESSURE: 2854100 1250.22 72.2488 137.186 -167.456 1274.31 131.171 191.065 202.252 -385.064 PRESSAVG: 2854100 374.567 -54.4208 13.1673 -54.4208 582.183 126.735 23.4412 123.527 -1071.5 GPRESSAVG: 2854100 378.4 -55.5625 12.6768 -64.1536 577.363 137.77 22.1023 131.855 -1067.97 ENERGY: 2854100 6371.6516 12154.5261 4979.3938 245.7656 -113539.6721 1715.6148 1.8435 0.0000 35110.2167 -52960.6600 307.6139 -88070.8767 -52780.9302 308.1581 -11427.0483 713.1552 455696.6895 -38.2503 -37.4027 SMD 2854200 -15.067 -8.09001 -24.0476 0 -0 306.965 PRESSURE: 2854200 -11616.4 -567.936 27.7131 -567.936 -11425.6 29.1193 35.7961 25.987 -12889.7 GPRESSURE: 2854200 417.757 -140.51 -130.931 -358.654 748.951 -235.093 101.436 -159.03 -883.812 PRESSAVG: 2854200 560.635 -144.109 29.6095 -144.109 567.933 -8.20255 36.5387 -13.7285 -1078.14 GPRESSAVG: 2854200 558.164 -146.091 24.8837 -143.73 567.682 -16.5188 39.7482 -4.84484 -1079.81 ENERGY: 2854200 6361.1749 12212.5313 5009.8468 251.2218 -113534.4181 1578.3556 2.3881 0.0000 35201.6623 -52917.2372 308.4151 -88118.8995 -52730.4433 309.4901 -11977.2457 94.2990 456418.1231 16.8104 15.3441 SMD 2854300 -15.31 -8.13862 -24.4341 0 -0 440.87 PRESSURE: 2854300 -11509.8 -524.574 487.739 -524.574 -11369.6 214.867 491.461 215.104 -13970.2 GPRESSURE: 2854300 636.902 -26.5953 464.751 -257.846 371.182 -64.3342 253.524 -112.372 -1560.94 PRESSAVG: 2854300 501.407 -69.0025 34.1257 -69.0025 601.617 -58.2109 39.2733 -56.8808 -1079.56 GPRESSAVG: 2854300 503.671 -70.4453 41.3944 -62.2014 608.094 -56.0333 38.7432 -69.6369 -1076.84 ENERGY: 2854300 6441.4243 12238.3254 5022.8326 240.6711 -113410.3986 1375.2225 2.1889 0.0000 35261.7818 -52827.9521 308.9418 -88089.7339 -52638.4877 310.2441 -12283.2014 -184.2856 456828.0217 7.8229 11.6407 SMD 2854400 -14.9284 -8.20476 -23.8492 0 -0 237.329 PRESSURE: 2854400 -11860.3 29.7813 334.416 29.7813 -11399 -177.057 342.785 -185.869 -13467.5 GPRESSURE: 2854400 601.857 113.561 176.85 22.4841 691.889 -283.511 322.418 -201.304 -1306.91 PRESSAVG: 2854400 657.036 -96.866 106.897 -96.866 633.929 -47.366 112.223 -51.8569 -1206.36 GPRESSAVG: 2854400 659.157 -102.223 106.612 -101.676 629.666 -49.605 108.27 -43.6015 -1213.15 ENERGY: 2854400 6463.1433 12216.4913 5049.0476 252.6711 -113409.5565 1309.5306 2.0669 0.0000 35319.1925 -52797.4130 309.4448 -88116.6056 -52615.2875 310.0489 -12242.2817 -4.3880 456684.7018 28.2007 25.2236 SMD 2854500 -14.7318 -8.00668 -22.7363 0 0 -149.613 PRESSURE: 2854500 -12111.7 98.8817 138.009 98.8817 -11457.1 -327.578 145.523 -341.018 -13396.3 GPRESSURE: 2854500 329.98 -40.9759 37.1547 54.8618 466.836 -264.238 208.695 -126.474 -1117.27 PRESSAVG: 2854500 494.601 -54.8338 130.103 -54.8338 638.445 -30.1428 138.535 -39.1813 -1174.65 GPRESSAVG: 2854500 495.4 -55.3464 124.775 -54.5637 638.711 -32.8606 139.726 -29.8412 -1187.83 ENERGY: 2854500 6406.2053 12302.7734 5044.7514 248.7477 -113295.5228 1342.2869 1.0995 0.0000 35188.6188 -52761.0398 308.3008 -87949.6586 -52581.2846 309.9807 -12321.6837 -106.8194 457005.6541 -13.8667 -17.9069 SMD 2854600 -14.2197 -7.86333 -22.7799 0 0 -134.816 PRESSURE: 2854600 -11365.6 -395.475 -92.3834 -395.475 -11456.8 93.5725 -89.3409 98.1004 -12737.7 GPRESSURE: 2854600 987.848 -298.951 -187.741 -94.9751 761.889 41.7023 -59.5493 212.605 -706.988 PRESSAVG: 2854600 638.423 -101.291 -20.8673 -101.291 643.531 28.2617 -14.6627 24.2765 -1271.39 GPRESSAVG: 2854600 644.124 -88.135 -25.5622 -100.645 646.479 36.2563 -4.12005 5.43316 -1262 ENERGY: 2854600 6322.2461 12262.4208 5068.8446 241.4103 -113391.2117 1381.8314 1.1191 0.0000 35320.6241 -52792.7153 309.4573 -88113.3394 -52601.2119 309.8977 -11853.3369 347.5832 456688.2947 3.5219 9.5347 SMD 2854700 -14.5506 -7.98862 -22.8556 0 0 -108.861 PRESSURE: 2854700 -11694 -307.532 -59.7136 -307.532 -11306.8 92.0211 -54.0763 106.601 -13044.5 GPRESSURE: 2854700 585.885 -268.092 51.6557 -167.379 789.341 173.433 60.6686 39.9013 -1225.15 PRESSAVG: 2854700 555.147 -117.13 32.5603 -117.13 680.307 2.77462 35.9405 11.1479 -1246.78 GPRESSAVG: 2854700 541.367 -121.497 45.8978 -116.567 683.055 -3.35904 35.2983 21.0595 -1244.46 ENERGY: 2854700 6370.3578 12275.2372 5023.5446 245.1019 -113216.7853 1222.8260 3.6798 0.0000 35262.7918 -52813.2462 308.9507 -88076.0380 -52624.9625 309.6058 -12015.1108 50.0258 457792.8567 -3.7737 -6.6794 SMD 2854800 -15.308 -7.75891 -23.255 0 -0 29.5191 PRESSURE: 2854800 -11534.2 -472.285 -350.003 -472.285 -11370.2 212.256 -357.215 225.464 -13571.4 GPRESSURE: 2854800 570.155 -199.12 -208.685 -392.685 724.639 7.28332 -286.126 181.837 -1335.37 PRESSAVG: 2854800 586.331 -92.6539 44.6758 -92.6539 605.515 70.3444 43.2953 83.7164 -1206.27 GPRESSAVG: 2854800 586.715 -82.0845 35.0065 -95.4722 603.638 71.6836 48.4465 83.5846 -1208.28 ENERGY: 2854800 6310.5308 12345.4830 4996.1926 257.1947 -113187.5634 1238.2612 4.3649 0.0000 35143.6154 -52891.9209 307.9065 -88035.5362 -52704.2290 309.5130 -12158.6196 -13.5266 458230.2337 -4.8087 -5.9740 SMD 2854900 -15.2959 -7.89161 -23.2227 0 -0 17.9535 PRESSURE: 2854900 -11909.7 -280.833 -396.471 -280.833 -11084.5 22.1886 -402.581 24.4237 -13829.8 GPRESSURE: 2854900 368.753 -13.886 -264.102 43.8512 899.407 -94.6198 -250.747 -78.9935 -1322.24 PRESSAVG: 2854900 648.645 -166.296 65.2054 -166.296 654.583 -30.8219 57.5056 -21.4714 -1248.54 GPRESSAVG: 2854900 651.805 -177.64 73.1879 -158.872 659.95 -39.9472 43.2596 -27.3192 -1242.02 ENERGY: 2854900 6375.4397 12258.9506 5058.6637 248.4922 -113605.7859 1402.3970 2.5526 0.0000 35421.2909 -52837.9991 310.3393 -88259.2901 -52647.8606 309.6248 -12274.6534 -18.0283 457767.7892 18.2307 23.2456 SMD 2855000 -14.896 -8.19902 -23.1795 0 -0 2.60352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2855000 -11824 -403.263 71.8083 -403.263 -11314.9 77.3812 64.9503 75.7033 -13370.1 GPRESSURE: 2855000 356.304 -246.683 30.4044 -305.298 722.06 26.5772 -3.15929 -65.6544 -1331.24 PRESSAVG: 2855000 652.932 -71.1592 87.9532 -71.1592 691.508 -64.2937 81.0778 -63.1734 -1295.86 GPRESSAVG: 2855000 652.801 -75.1948 81.3675 -78.803 682.303 -54.2655 83.3878 -58.9996 -1291.95 TIMING: 2855000 CPU: 36604.8, 0.0231872/step Wall: 36604.8, 0.0231872/step, 28.3656 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2855000 6359.3885 12290.6497 5049.3428 261.5665 -113409.3580 1330.4822 2.7244 0.0000 35352.8587 -52762.3451 309.7398 -88115.2038 -52577.6845 309.5992 -12169.6558 -84.2909 458167.5684 16.1926 14.3857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2855000 WRITING COORDINATES TO DCD FILE AT STEP 2855000 WRITING COORDINATES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART VELOCITIES SMD 2855100 -14.9814 -8.03199 -23.2214 0 -0 16.8311 PRESSURE: 2855100 -11663.5 -154.447 220.584 -154.447 -11398.6 163.163 217.129 157.031 -13784.8 GPRESSURE: 2855100 797.108 -185.681 85.5297 -46.4692 372.996 146.635 62.8298 -159.94 -1288.53 PRESSAVG: 2855100 649.125 -97.8722 35.2679 -97.8722 659.515 95.4795 29.662 93.1193 -1276.46 GPRESSAVG: 2855100 641.439 -95.086 33.2034 -91.0945 662.243 94.2854 35.5763 87.95 -1278 ENERGY: 2855100 6365.1592 12277.1688 5011.7905 248.6807 -113271.9475 1264.1308 1.0998 0.0000 35305.0939 -52798.8237 309.3213 -88103.9177 -52606.8871 310.3628 -12282.2883 -39.4763 458149.4347 10.7282 8.5602 SMD 2855200 -15.1848 -7.88258 -23.422 0 -0 86.1554 PRESSURE: 2855200 -11369.5 -564.674 15.5876 -564.674 -11446.3 284.534 13.6057 269.715 -12920.9 GPRESSURE: 2855200 885.226 -322.395 -109.075 -282.176 561.796 184.63 75.2586 219.97 -932.172 PRESSAVG: 2855200 641.777 -163.081 -24.1378 -163.081 528.118 88.0202 -26.2773 77.5951 -1151.47 GPRESSAVG: 2855200 648.6 -166.769 -19.7286 -166.396 532.587 88.3757 -26.239 78.7698 -1150.3 ENERGY: 2855200 6402.9707 12280.7704 5028.4858 247.4340 -113260.8185 1342.5165 1.3042 0.0000 35189.3772 -52767.9597 308.3074 -87957.3370 -52581.8205 310.1246 -11912.2203 171.6171 456976.6200 6.1411 10.2955 LDB: ============= START OF LOAD BALANCING ============== 36617 LDB: ============== END OF LOAD BALANCING =============== 36617 SMD 2855300 -15.145 -7.73346 -23.4641 0 -0 100.422 PRESSURE: 2855300 -11344 -328.418 36.8473 -328.418 -11352.6 332.719 31.1964 314.602 -13355.9 GPRESSURE: 2855300 943.606 -13.3755 1.79906 65.2393 808.835 86.2668 40.3939 373.269 -967.022 PRESSAVG: 2855300 613.682 -144.043 72.8426 -144.043 583.094 109.523 69.5543 93.6069 -1147.55 GPRESSAVG: 2855300 617.005 -144.962 58.545 -136.789 577.203 116.538 69.6927 101.409 -1151.42 ENERGY: 2855300 6438.2751 12262.2219 5094.6800 267.8628 -113564.9128 1364.5810 2.8848 0.0000 35397.7676 -52736.6396 310.1332 -88134.4072 -52558.0433 310.4018 -12017.5208 261.8067 456377.3851 16.4071 14.2625 LDB: ============= START OF LOAD BALANCING ============== 36619.3 LDB: TIME 36619.3 LOAD: AVG 1.5121 MAX 1.55364 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2289 LDB: TIME 36619.3 LOAD: AVG 1.5121 MAX 1.55364 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2289 LDB: ============== END OF LOAD BALANCING =============== 36619.4 SMD 2855400 -15.1543 -7.74689 -23.5541 0 -0 131.354 PRESSURE: 2855400 -11776.4 -189.237 242.494 -189.237 -11691.3 272.365 239.994 247.976 -13627.1 GPRESSURE: 2855400 200.586 -75.7313 114.579 -47.8941 517.59 -75.4133 113.154 -44.6494 -1470.73 PRESSAVG: 2855400 568.921 -74.2259 67.7216 -74.2259 530.465 92.4054 63.8103 70.7227 -1165.57 GPRESSAVG: 2855400 559.298 -72.9941 83.4353 -95.7876 539.721 84.691 48.7243 71.6306 -1164.59 ENERGY: 2855400 6356.6059 12337.9248 5003.5096 256.1804 -113004.8283 987.7717 1.9045 0.0000 35346.6621 -52714.2693 309.6855 -88060.9314 -52526.6009 309.4582 -12364.9368 -250.8515 458106.8441 -22.0627 -21.8559 SMD 2855500 -15.3952 -7.96044 -23.535 0 -0 124.371 PRESSURE: 2855500 -11198 -335.736 -67.1308 -335.736 -11850.1 73.4024 -68.4025 59.3312 -13681.9 GPRESSURE: 2855500 707.708 -165.877 -207.737 -131.355 241.275 -5.80531 -117.086 94.6245 -1330.84 PRESSAVG: 2855500 649.323 -188.391 -19.21 -188.391 490.818 114.763 -19.1869 93.5508 -1157.56 GPRESSAVG: 2855500 654.328 -198.563 -22.6779 -175.25 485.859 114.073 -3.46162 88.4505 -1168.07 ENERGY: 2855500 6385.4941 12261.1773 5020.3186 260.0481 -113405.9807 1249.8159 1.6796 0.0000 35558.9225 -52668.5245 311.5452 -88227.4470 -52477.8357 310.7781 -12243.3162 -127.2847 457253.9959 -5.8076 -9.2943 SMD 2855600 -15.2401 -7.9557 -23.7037 0 -0 182.64 PRESSURE: 2855600 -11268.4 -98.6051 -144.488 -98.6051 -11061.3 124.627 -145.455 114.001 -13492.6 GPRESSURE: 2855600 606.949 -21.9031 166.257 -182.204 628.227 176.865 143.018 288.608 -1259.96 PRESSAVG: 2855600 767.724 -183.039 -42.7124 -183.039 568.711 60.1474 -44.7833 46.4567 -1281.69 GPRESSAVG: 2855600 766.305 -173.624 -39.3678 -176.784 568.444 57.6576 -47.3534 56.2244 -1269.48 ENERGY: 2855600 6410.7029 12231.2667 5036.2347 263.9362 -113099.9232 1064.4674 2.3739 0.0000 35347.6853 -52743.2559 309.6944 -88090.9412 -52557.4273 311.1260 -11940.7637 -8.2609 457394.5792 18.2485 21.7560 SMD 2855700 -14.7848 -8.00783 -23.7809 0 -0 209.093 PRESSURE: 2855700 -11377.2 41.442 236.541 41.442 -11709.2 -108.549 234.078 -122.462 -13034.5 GPRESSURE: 2855700 801.263 39.2761 467.497 -83.1218 502.414 -136.419 320.247 -301.623 -809.831 PRESSAVG: 2855700 706.622 -143.232 -2.92523 -143.232 418.537 153.803 -6.1463 141.033 -1235.41 GPRESSAVG: 2855700 707.243 -148.913 -3.27298 -154.445 423.266 159.942 -15.047 129.737 -1238.82 ENERGY: 2855700 6354.5054 12099.5450 5090.1653 254.2297 -113314.1662 1303.0545 1.6746 0.0000 35556.1297 -52654.8621 311.5207 -88210.9918 -52465.8553 309.8951 -12040.3197 164.6154 456520.6232 -36.7519 -36.1028 SMD 2855800 -15.2634 -7.75807 -23.4008 0 -0 76.714 PRESSURE: 2855800 -11829.8 84.9826 101.988 84.9826 -12062.1 54.8057 111.146 48.4365 -13053.9 GPRESSURE: 2855800 279.948 116.724 -19.0854 -24.0529 429.06 168.905 -82.5562 69.3873 -1164.37 PRESSAVG: 2855800 678.954 -62.44 47.3216 -62.44 464.445 91.9791 52.3619 79.0226 -1162.86 GPRESSAVG: 2855800 685.589 -54.8974 41.4411 -59.4791 461.178 89.3606 61.1326 67.9128 -1171.26 ENERGY: 2855800 6341.2896 12215.9955 5056.2951 237.1612 -112902.6330 1028.2520 1.0511 0.0000 35264.3204 -52758.2681 308.9640 -88022.5886 -52574.1217 310.5538 -12315.2454 -151.7867 457509.3482 -6.4852 -8.1654 SMD 2855900 -15.5063 -7.83334 -22.8555 0 0 -113.065 PRESSURE: 2855900 -11949.6 -240.352 76.2129 -240.352 -11959.6 181.885 84.0052 167.451 -13806.4 GPRESSURE: 2855900 464.999 -204.406 57.0922 -174.518 523.993 271.503 -24.1207 -74.6774 -1559.55 PRESSAVG: 2855900 701.883 -110.139 43.5914 -110.139 629.304 54.8012 51.7568 44.6281 -1344.47 GPRESSAVG: 2855900 695.302 -113.724 42.9168 -111.511 627.545 51.4987 55.6364 67.2546 -1335.04 ENERGY: 2855900 6360.0882 12322.6755 5099.7704 267.8435 -113563.3732 1435.2155 1.0404 0.0000 35301.5549 -52775.1848 309.2903 -88076.7397 -52579.9783 309.6513 -12571.8608 -190.1861 456496.5569 -4.4275 -4.0643 SMD 2856000 -15.7755 -7.78191 -22.8657 0 0 -109.894 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2856000 -11665.5 -464.853 44.0798 -464.853 -11869.5 188.196 44.7692 171.206 -12911.8 GPRESSURE: 2856000 771.28 -205.075 -119.644 -149.922 728.851 155.092 10.1993 40.543 -838.571 PRESSAVG: 2856000 740.279 -174.185 -24.0833 -174.185 553.011 82.3923 -20.8331 67.1275 -1258.49 GPRESSAVG: 2856000 737.538 -166.304 -14.0682 -172.408 549.772 83.5162 -29.789 61.692 -1265.51 TIMING: 2856000 CPU: 36627.8, 0.0230438/step Wall: 36627.8, 0.0230438/step, 28.1839 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2856000 6388.1496 12200.2414 5106.6580 238.5606 -113372.6071 1276.2005 1.9416 0.0000 35433.9940 -52726.8614 310.4506 -88160.8554 -52540.1629 309.8944 -12148.9176 220.5202 456489.5120 11.5982 7.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2856000 WRITING COORDINATES TO DCD FILE AT STEP 2856000 WRITING COORDINATES TO RESTART FILE AT STEP 2856000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2856000 FINISHED WRITING RESTART VELOCITIES SMD 2856100 -15.826 -7.62906 -22.8257 0 0 -124.129 PRESSURE: 2856100 -10820.4 -244.491 -256.079 -244.491 -11415.4 -29.3004 -271.948 -48.2391 -13331.3 GPRESSURE: 2856100 1200.46 -118.724 -118.283 -59.0079 605.167 107.575 -8.96856 -62.2783 -1374.04 PRESSAVG: 2856100 791.37 -108.526 -69.7931 -108.526 515.15 136.269 -78.1404 117.722 -1256.52 GPRESSAVG: 2856100 795.809 -121.109 -71.6473 -102.934 509.591 127.91 -77.5597 121.81 -1259.18 ENERGY: 2856100 6343.1537 12295.5360 5038.8252 239.0436 -113388.3784 1509.1270 2.2811 0.0000 35249.9602 -52710.4517 308.8382 -87960.4118 -52523.2107 309.8959 -11855.6934 143.8638 456003.6700 16.6657 15.4056 SMD 2856200 -15.3437 -7.36675 -22.9215 0 0 -91.1946 PRESSURE: 2856200 -11194 -327.778 -102.038 -327.778 -11485 -8.64584 -107.551 -21.2563 -12742.7 GPRESSURE: 2856200 1171.82 -319.961 -37.9282 -225.103 556.883 -46.234 43.9814 66.3042 -629.73 PRESSAVG: 2856200 779.513 -65.2584 -3.58413 -65.2584 388.181 183.502 -12.1992 168.696 -1246.51 GPRESSAVG: 2856200 776.497 -46.9108 -8.72253 -77.7037 396.894 185.127 -10.2622 160.973 -1242.58 ENERGY: 2856200 6363.7390 12195.9408 5003.1682 255.4631 -113197.4523 1324.7444 0.7328 0.0000 35387.7436 -52665.9204 310.0454 -88053.6639 -52480.1985 309.8662 -11807.2486 366.3245 455204.2301 -26.2716 -23.0630 SMD 2856300 -14.9016 -7.35737 -23.3139 0 -0 44.7948 PRESSURE: 2856300 -11218.9 -78.3554 102.446 -78.3554 -11553.2 366.297 102.49 362.108 -13136 GPRESSURE: 2856300 798.989 54.5183 145.012 -151.695 509.387 181.823 -24.0746 188.911 -967.249 PRESSAVG: 2856300 767.41 34.9415 -34.2056 34.9415 422.913 143.224 -33.4633 135.316 -1094.19 GPRESSAVG: 2856300 771.668 29.8269 -30.3111 40.5315 419.548 138.742 -41.3879 135.77 -1096.95 ENERGY: 2856300 6462.1799 12226.4083 5055.2567 259.1015 -113145.1641 1034.6566 0.7542 0.0000 35392.7777 -52714.0292 310.0895 -88106.8069 -52538.3775 310.3869 -11969.3598 113.7088 455754.5937 32.0455 31.4214 SMD 2856400 -14.6452 -7.6763 -23.2312 0 -0 15.6947 PRESSURE: 2856400 -11609.4 -328.289 199.249 -328.289 -11779.6 87.7247 198.596 86.9588 -13502.6 GPRESSURE: 2856400 666.013 -36.0207 67.3528 -110.764 317.947 -249.637 31.7224 53.9214 -1383.4 PRESSAVG: 2856400 772.626 -56.0661 9.71499 -56.0661 340.123 47.3768 9.65328 43.3711 -1195.9 GPRESSAVG: 2856400 761.667 -69.1033 5.5452 -53.2327 356.498 53.7167 12.6489 41.6429 -1189.36 ENERGY: 2856400 6376.4506 12311.8677 5022.8387 247.9136 -113123.7281 1107.0546 0.3124 0.0000 35327.4410 -52729.8494 309.5171 -88057.2904 -52541.8854 310.0886 -12297.1874 -133.1476 455994.2472 -27.7159 -23.7309 SMD 2856500 -14.5389 -7.70347 -23.3601 0 -0 60.1288 PRESSURE: 2856500 -11509.5 -331.949 142.153 -331.949 -11941.7 638.701 138.941 630.46 -13427.5 GPRESSURE: 2856500 756.057 94.1131 91.4144 -11.1576 251.992 310.111 -171.78 384.91 -1248.89 PRESSAVG: 2856500 677.013 -125.334 97.5103 -125.334 491.23 206.043 95.2252 201.815 -1082.69 GPRESSAVG: 2856500 684.846 -115.129 90.4672 -116.467 484.013 204.512 100.82 202.744 -1080.4 ENERGY: 2856500 6476.7701 12284.3883 4987.0906 244.7649 -113351.7346 1234.0336 0.9112 0.0000 35450.5400 -52673.2360 310.5956 -88123.7759 -52485.1114 310.3524 -12292.8935 -80.2800 455505.5628 28.5189 29.4868 SMD 2856600 -14.9208 -7.851 -23.3188 0 -0 45.4371 PRESSURE: 2856600 -11267.2 -358.669 -152.555 -358.669 -12122.1 601.997 -147.513 591.099 -13811.8 GPRESSURE: 2856600 628.339 -180.149 -254.629 -192.299 321.034 175.634 -68.6749 134.367 -1597.7 PRESSAVG: 2856600 722.402 -131.386 -59.1391 -131.386 535.88 68.1479 -57.0076 58.0257 -1310.15 GPRESSAVG: 2856600 722.191 -135.343 -49.4364 -138.919 524.679 67.0635 -63.3575 60.5166 -1308.04 ENERGY: 2856600 6351.6934 12240.8571 5085.2073 234.6373 -113280.4373 1166.2386 2.2370 0.0000 35609.3762 -52590.1903 311.9872 -88199.5665 -52402.5068 311.1645 -12400.3461 -216.1072 455780.1785 -17.2897 -20.3913 SMD 2856700 -14.9555 -8.14936 -23.5514 0 -0 125.889 PRESSURE: 2856700 -11153.8 -177.853 -448.668 -177.853 -11228.5 282.215 -439.185 278.757 -13466.4 GPRESSURE: 2856700 771.012 10.9965 -248.246 -83.0582 1073.59 102.002 -232.801 -134.002 -1249.92 PRESSAVG: 2856700 696.914 -149.097 40.3974 -149.097 494.857 132.099 47.6653 124.788 -1171.85 GPRESSAVG: 2856700 692.021 -139.354 44.8348 -153.402 501.671 147.418 57.6737 114.24 -1178.59 ENERGY: 2856700 6325.3808 12352.0092 5069.0323 244.6768 -113302.7570 1289.4515 3.0035 0.0000 35395.8840 -52623.3189 310.1167 -88019.2029 -52431.2854 310.9888 -11949.5440 198.2271 455772.7433 6.6411 5.0354 SMD 2856800 -15.4755 -7.32758 -23.0773 0 0 -39.1456 PRESSURE: 2856800 -12075 40.7383 -201.058 40.7383 -11414 276.085 -194.718 278.883 -13379.9 GPRESSURE: 2856800 316.819 146.337 -284.658 24.9193 580.249 147.331 -238.46 165.606 -1577.78 PRESSAVG: 2856800 605.835 -32.9057 -91.7222 -32.9057 567.3 129.198 -85.2779 128.847 -1205.55 GPRESSAVG: 2856800 604.391 -42.2124 -103.061 -31.3402 568.816 120.307 -80.3724 142.501 -1207.64 ENERGY: 2856800 6402.7581 12318.1535 5070.7663 244.9758 -113303.4366 1205.4265 1.1835 0.0000 35410.3847 -52649.7884 310.2438 -88060.1731 -52457.7422 310.6579 -12289.6448 -226.9038 455831.4032 -10.8053 -11.4778 SMD 2856900 -15.8344 -7.23017 -22.8371 0 0 -122.94 PRESSURE: 2856900 -11218.5 -34.2253 -13.9673 -34.2253 -11517.6 359.635 -2.99017 359.596 -13476 GPRESSURE: 2856900 1018.58 -54.323 87.7764 -86.5626 704.503 248.489 -67.796 145.651 -1090.05 PRESSAVG: 2856900 665.423 71.2588 -77.5284 71.2588 546.478 123.477 -70.5617 125.225 -1139.75 GPRESSAVG: 2856900 673.022 68.2345 -70.8373 67.5881 544.949 123.125 -90.5639 116.451 -1141.8 ENERGY: 2856900 6443.7628 12169.8263 5021.5485 240.0263 -113286.5096 1326.6177 0.6684 0.0000 35509.4907 -52574.5690 311.1121 -88084.0597 -52387.9644 311.2450 -12070.7276 211.0109 455192.5901 24.0491 25.3910 SMD 2857000 -16.1843 -7.09406 -22.6923 0 0 -173.585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2857000 -11848.6 98.7595 -419.093 98.7595 -11722.2 297.911 -406.481 297.626 -13308.3 GPRESSURE: 2857000 723.029 132.003 -418.609 -74.6403 644.71 334.185 -228.902 173.574 -1072.96 PRESSAVG: 2857000 716.04 -8.80937 -98.8957 -8.80937 458.18 171.453 -83.8873 170.574 -1123.99 GPRESSAVG: 2857000 714.994 -6.71143 -112.977 -13.0994 459.831 178.768 -71.0548 173.22 -1116.05 TIMING: 2857000 CPU: 36650.9, 0.0230941/step Wall: 36650.9, 0.0230941/step, 28.239 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2857000 6471.0643 12358.6747 5047.7122 231.7553 -113339.2001 1391.8189 1.9744 0.0000 35252.2326 -52583.9677 308.8581 -87836.2003 -52396.7638 311.3098 -12293.0034 98.2593 454718.6384 16.7450 19.5923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2857000 WRITING COORDINATES TO DCD FILE AT STEP 2857000 WRITING COORDINATES TO RESTART FILE AT STEP 2857000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2857000 FINISHED WRITING RESTART VELOCITIES SMD 2857100 -16.2813 -7.41256 -22.6071 0 0 -203.55 PRESSURE: 2857100 -12165.9 116.327 -325.921 116.327 -12254.9 70.4428 -314.175 75.193 -13411.5 GPRESSURE: 2857100 256.304 108.862 -225.006 116.476 186.722 -111.897 -289.458 -88.4291 -1594.73 PRESSAVG: 2857100 644.286 -0.0821936 -180.898 -0.0821936 507.021 240.03 -168.442 244.06 -1167.55 GPRESSAVG: 2857100 642.899 -2.857 -167.705 8.54268 505.482 235.986 -169.73 247.302 -1172.25 ENERGY: 2857100 6489.0448 12289.5251 5065.7018 240.1545 -113098.3494 1148.3460 1.5984 0.0000 35331.1749 -52532.8038 309.5498 -87863.9787 -52347.4396 310.5205 -12610.7649 -383.9021 455595.5493 -5.4150 -7.9565 SMD 2857200 -15.2894 -7.50361 -22.7068 0 0 -169.237 PRESSURE: 2857200 -11578 3.63621 -320.731 3.63621 -11998.2 407.055 -310.807 415.91 -13378 GPRESSURE: 2857200 669.233 -80.8048 -346.337 124.408 501.54 198.191 -274.22 224.806 -1323.75 PRESSAVG: 2857200 628.013 -63.0347 -92.2759 -63.0347 423.463 199.999 -84.2222 209.403 -1007.25 GPRESSAVG: 2857200 616.881 -55.9778 -99.6933 -63.2625 421.961 190.804 -86.668 195.496 -996.868 ENERGY: 2857200 6482.3615 12288.7056 5027.1229 238.4497 -113391.9984 1320.8798 1.4318 0.0000 35507.9125 -52525.1345 311.0982 -88033.0470 -52342.6803 310.8171 -12318.0734 -50.9918 455330.0647 14.7408 13.9913 SMD 2857300 -14.9549 -7.60646 -23.139 0 0 -19.457 PRESSURE: 2857300 -11286.7 21.2308 -246.577 21.2308 -11784.4 141.642 -241.747 148.472 -13180.3 GPRESSURE: 2857300 786.356 58.0381 -208.261 75.6181 534.233 82.4569 4.13353 22.5765 -1334.1 PRESSAVG: 2857300 696.219 9.46968 -144.734 9.46968 461.706 93.3511 -137.748 100.045 -1171.92 GPRESSAVG: 2857300 702.408 11.8041 -133.411 13.3877 461.914 86.1168 -143.184 109.3 -1179.05 ENERGY: 2857300 6360.4080 12306.1006 5029.6865 236.5409 -113266.3973 1282.4398 1.3589 0.0000 35503.7888 -52546.0738 311.0621 -88049.8626 -52354.0319 310.7297 -12083.8054 -4.5036 455639.6837 -4.6649 -4.9108 SMD 2857400 -15.151 -7.58755 -22.9354 0 0 -90.5343 PRESSURE: 2857400 -11779.1 -178.622 -83.4609 -178.622 -11350.5 406.219 -75.8976 418.458 -12723.3 GPRESSURE: 2857400 88.455 51.1569 -134.745 -112.489 609.852 83.0062 -77.4601 180.997 -884.266 PRESSAVG: 2857400 567.479 41.3219 -136.842 41.3219 433.342 162.435 -128.989 173.899 -934.72 GPRESSAVG: 2857400 572.17 43.3768 -145.358 37.3781 431.212 176.532 -121.505 179.329 -945.328 ENERGY: 2857400 6450.9730 12299.2347 5030.5929 259.0402 -113198.6318 1120.6860 1.2814 0.0000 35484.5640 -52552.2596 310.8937 -88036.8235 -52364.5197 311.1121 -11950.9627 -61.9865 456580.3763 22.0337 19.3513 SMD 2857500 -15.6157 -7.32534 -22.7042 0 0 -171.2 PRESSURE: 2857500 -11254.6 62.7646 -188.784 62.7646 -11721 31.8461 -177.736 43.8754 -13023.1 GPRESSURE: 2857500 991.589 141.826 -162.896 148.087 688.344 1.14736 -5.4417 87.4342 -781.894 PRESSAVG: 2857500 646.062 23.3102 -80.6923 23.3102 492.258 76.119 -71.5411 86.8312 -1165.05 GPRESSAVG: 2857500 653.345 18.4579 -71.5357 25.164 491.357 72.8964 -75.1103 82.7824 -1156.2 ENERGY: 2857500 6411.5511 12297.5059 5074.9706 243.0366 -113628.9480 1558.8769 2.1256 0.0000 35547.7615 -52493.1197 311.4474 -88040.8813 -52309.2050 311.2755 -11999.5646 299.3462 455719.1137 -8.9108 -3.8323 SMD 2857600 -16.2718 -6.70281 -22.9071 0 0 -101.046 PRESSURE: 2857600 -11545.4 -206.826 -21.4471 -206.826 -11843.8 120.867 -9.94619 133.023 -13025.1 GPRESSURE: 2857600 395.508 -79.8541 -133.327 -172.264 350.132 180.062 -91.066 201.518 -1140.09 PRESSAVG: 2857600 661.49 -100.4 -116.869 -100.4 497.51 169.232 -104.645 179.691 -1203.06 GPRESSAVG: 2857600 654.823 -91.9911 -127.293 -104.831 501.913 166.799 -106.226 174.603 -1197.67 ENERGY: 2857600 6421.4988 12341.8956 5090.3057 235.9822 -113231.9273 1264.1467 1.1600 0.0000 35319.3048 -52557.6336 309.4458 -87876.9384 -52370.9444 310.9274 -12138.0924 -131.4840 456183.3606 -14.6880 -13.6456 SMD 2857700 -16.1019 -6.71433 -23.1952 0 0 -1.32338 PRESSURE: 2857700 -11287 -108.155 -67.9809 -108.155 -11378.9 52.3338 -53.7599 65.6543 -12841.2 GPRESSURE: 2857700 841.387 14.5143 -37.3903 -5.52001 588.901 42.7834 28.8155 184.828 -836.009 PRESSAVG: 2857700 672.444 -22.9837 -109.594 -22.9837 424.152 63.963 -95.4409 76.3756 -1129.37 GPRESSAVG: 2857700 673.356 -28.3878 -115.593 -18.3741 423.429 61.6652 -86.8175 84.5339 -1134.15 ENERGY: 2857700 6418.6673 12289.3256 5031.0824 246.8994 -113192.0378 1358.8634 2.0741 0.0000 35333.5688 -52511.5569 309.5708 -87845.1257 -52321.5089 310.1033 -11835.6707 198.0929 456482.5936 -10.9257 -12.4562 SMD 2857800 -15.9281 -6.83802 -22.8816 0 0 -110.603 PRESSURE: 2857800 -11872.9 -351.708 -87.3679 -351.708 -11889.6 -9.20632 -70.2119 0.725378 -13783.2 GPRESSURE: 2857800 547.368 -114.409 224.213 -22.7474 432.271 112.435 51.6504 34.4564 -1731.63 PRESSAVG: 2857800 652.597 -46.2533 -62.0135 -46.2533 485.674 55.813 -47.4001 71.0688 -1155.41 GPRESSAVG: 2857800 654.706 -51.7965 -56.9544 -48.3867 487.739 56.345 -52.831 71.0527 -1148.58 ENERGY: 2857800 6581.5068 12255.3285 5040.9411 238.4583 -113073.6053 935.2621 1.7613 0.0000 35461.6150 -52558.7323 310.6926 -88020.3473 -52378.9110 310.8323 -12515.2251 -250.6644 457322.9643 -5.7143 -2.0439 SMD 2857900 -16.1226 -7.10026 -23.1743 0 0 -9.2872 PRESSURE: 2857900 -12438.3 -152.459 80.2639 -152.459 -12208.1 332.306 95.1634 337.728 -13540.9 GPRESSURE: 2857900 82.3377 -162.104 167.634 9.55994 19.8892 238.194 1.39217 223.772 -1535.32 PRESSAVG: 2857900 681.804 -66.2414 -71.603 -66.2414 543.637 92.6292 -55.0343 101.602 -1165.12 GPRESSAVG: 2857900 677.824 -72.6738 -67.3788 -71.8865 536.02 99.7069 -61.2189 89.6443 -1176.75 ENERGY: 2857900 6507.9784 12358.3034 5095.2245 270.5331 -113331.1315 1199.3582 1.1714 0.0000 35305.3940 -52593.1686 309.3239 -87898.5625 -52408.5331 310.8511 -12729.0906 -477.6966 456525.8435 20.1084 12.3633 SMD 2858000 -16.2138 -6.82254 -23.1753 0 0 -9.28761 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2858000 -11782.5 -149.787 -345.56 -149.787 -11605.2 257.595 -330.368 260.532 -12800 GPRESSURE: 2858000 770.559 19.4573 -215.887 90.9007 791.926 166.702 -294.317 176.387 -713.488 PRESSAVG: 2858000 590.929 -59.6397 -71.6642 -59.6397 546.041 51.4536 -58.5155 53.226 -1191.31 GPRESSAVG: 2858000 594.418 -45.3768 -82.293 -60.2523 541.287 58.834 -47.6308 64.2163 -1194.34 TIMING: 2858000 CPU: 36674.1, 0.0232288/step Wall: 36674.1, 0.0232288/step, 28.3972 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2858000 6345.1152 12398.9277 5074.3379 262.2877 -113433.2062 1274.8757 2.2876 0.0000 35488.1477 -52587.2266 310.9251 -88075.3743 -52401.1065 311.2363 -12062.5813 282.9991 456508.7002 -18.1138 -19.5463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2858000 WRITING COORDINATES TO DCD FILE AT STEP 2858000 WRITING COORDINATES TO RESTART FILE AT STEP 2858000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2858000 FINISHED WRITING RESTART VELOCITIES SMD 2858100 -16.1194 -6.6913 -23.0635 0 0 -48.4565 PRESSURE: 2858100 -11727.3 -174.402 -84.0523 -174.402 -11484.4 245.182 -68.8545 264.072 -13973.3 GPRESSURE: 2858100 642.115 -47.009 128.869 101.745 531.433 100.816 23.1122 -1.12349 -1707.52 PRESSAVG: 2858100 636.605 -89.3044 -73.1148 -89.3044 686.805 -9.24886 -58.3349 -0.96348 -1311.09 GPRESSAVG: 2858100 632.454 -82.4295 -58.0852 -74.1874 694.935 -12.1012 -69.0452 -4.07311 -1308.54 ENERGY: 2858100 6420.2424 12284.4273 5119.9099 251.5402 -113334.5540 1318.4462 2.3519 0.0000 35418.3381 -52519.2981 310.3135 -87937.6363 -52332.0432 311.8011 -12394.9748 -177.9902 455690.0024 4.1053 6.2840 SMD 2858200 -15.9916 -6.93908 -22.7822 0 0 -146.526 PRESSURE: 2858200 -10854.6 -17.7672 -105.272 -17.7672 -10779.4 52.6148 -89.9528 59.4152 -13246.7 GPRESSURE: 2858200 963.309 45.4415 111.694 -85.9563 834.558 141.626 120.932 189.927 -1031.83 PRESSAVG: 2858200 595.738 -72.3549 26.6183 -72.3549 624.481 36.0071 39.9797 48.3704 -1209.02 GPRESSAVG: 2858200 589.944 -87.0587 18.787 -88.2136 621.115 32.1997 56.8647 60.9582 -1212.5 ENERGY: 2858200 6458.8990 12279.2767 5076.8518 254.9258 -113060.3153 1093.8189 1.0421 0.0000 35442.7775 -52452.7235 310.5276 -87895.5011 -52261.6297 311.2513 -11626.8910 255.3442 455618.5825 3.7333 -0.4806 SMD 2858300 -15.7668 -6.84598 -22.842 0 0 -126.114 PRESSURE: 2858300 -11154.1 94.9827 265.845 94.9827 -11694.7 -89.1963 276.663 -88.6816 -13298.5 GPRESSURE: 2858300 777.197 39.3455 265.163 113.247 240.565 -34.6167 225.123 -44.5838 -1565.4 PRESSAVG: 2858300 720.787 27.8572 -109.03 27.8572 535.354 -99.0532 -96.9398 -95.7982 -1236.89 GPRESSAVG: 2858300 731.443 22.9803 -108.611 39.727 537.958 -94.1661 -109.733 -106.162 -1235.53 ENERGY: 2858300 6521.1458 12369.7683 5084.2106 267.1394 -113078.7273 955.3002 1.2180 0.0000 35357.2944 -52522.6508 309.7786 -87879.9451 -52338.0549 311.0340 -12049.1048 -182.5474 454360.3061 6.4165 11.2917 SMD 2858400 -15.7618 -6.58018 -23.094 0 0 -38.9119 PRESSURE: 2858400 -11520.9 3.2097 96.8229 3.2097 -11140.5 -21.8289 101.466 -27.0558 -13016.9 GPRESSURE: 2858400 628.378 -16.4607 -158.232 -91.6855 637.597 6.50038 -39.9946 -169.231 -1098.86 PRESSAVG: 2858400 695.224 2.76403 101.492 2.76403 493.665 -41.9541 111.158 -48.2732 -1264.27 GPRESSAVG: 2858400 699.647 8.26839 96.0449 -1.01777 505.396 -49.9959 109.105 -42.7393 -1254.96 ENERGY: 2858400 6393.8042 12444.2142 5089.0418 254.8587 -113065.3043 933.2149 1.5851 0.0000 35473.0938 -52475.4916 310.7932 -87948.5855 -52285.5263 311.2268 -11892.7876 55.7047 455350.6943 -25.1262 -16.6388 SMD 2858500 -15.4455 -6.74171 -22.6871 0 0 -180.601 PRESSURE: 2858500 -11241.9 127.577 275.286 127.577 -12299.3 -52.8062 286.213 -54.4482 -13096 GPRESSURE: 2858500 837.117 -37.3487 54.3726 77.8989 68.983 -175.923 98.72 84.7037 -1002.29 PRESSAVG: 2858500 842.723 82.455 45.146 82.455 423.408 -12.2527 52.996 -15.202 -1224.6 GPRESSAVG: 2858500 837.247 83.868 49.8005 74.4528 417.44 -9.10153 51.7443 -10.955 -1225.01 ENERGY: 2858500 6426.5910 12323.6586 5060.4663 259.3099 -113180.1582 1029.6950 1.9625 0.0000 35562.6019 -52515.8729 311.5774 -88078.4748 -52327.9253 311.9568 -12212.4078 -32.0650 454991.1677 13.8439 9.8910 SMD 2858600 -15.4977 -6.7244 -23.1875 0 0 -7.12724 PRESSURE: 2858600 -11808.3 -216.506 57.4892 -216.506 -12619.8 277.051 56.4158 272.873 -14194.9 GPRESSURE: 2858600 643.054 -264.837 -62.9264 -262.218 219.783 349.221 -41.8717 366.266 -1720.06 PRESSAVG: 2858600 813.174 63.5708 -17.6968 63.5708 285.95 17.6335 -13.687 17.2765 -1168.37 GPRESSAVG: 2858600 812.381 65.0836 -21.433 69.1355 291.576 28.3149 -8.56886 10.8997 -1172.49 ENERGY: 2858600 6581.1911 12366.0893 5092.7158 256.4598 -113204.3293 956.6227 1.7197 0.0000 35430.9769 -52518.5540 310.4242 -87949.5308 -52330.4643 312.1046 -12874.3428 -285.7408 455406.2657 -23.0822 -22.8455 SMD 2858700 -15.7218 -7.0625 -22.5754 0 0 -220.104 PRESSURE: 2858700 -11466.5 167.727 -213.132 167.727 -11920.8 -52.0027 -202.85 -73.9586 -13478.6 GPRESSURE: 2858700 673.292 -6.28999 -290.036 141.042 519.053 1.36819 -163.267 -118.402 -1302.48 PRESSAVG: 2858700 895.795 56.7684 12.926 56.7684 388.268 178.124 16.1946 164.277 -1321.16 GPRESSAVG: 2858700 897.114 56.8181 10.2325 64.7844 380.236 169.191 25.8827 167.898 -1317.63 ENERGY: 2858700 6389.6405 12328.3568 5047.5412 253.0093 -113177.9895 1194.6600 4.3226 0.0000 35453.7355 -52506.7236 310.6236 -87960.4592 -52317.9462 311.0034 -12288.6264 -36.7117 455673.8718 -12.3671 -13.4259 SMD 2858800 -16.2223 -7.11978 -22.8043 0 0 -140.924 PRESSURE: 2858800 -11633.4 214.11 -118.52 214.11 -12226.3 146.537 -109.625 132.717 -13453.9 GPRESSURE: 2858800 142.368 222.188 -52.1125 276.74 179.65 182.855 -205.645 69.0706 -1360.45 PRESSAVG: 2858800 798.194 89.7054 -73.0896 89.7054 331.033 108.337 -64.7007 91.5949 -1168.06 GPRESSAVG: 2858800 792.2 90.1951 -67.1217 66.5906 328.218 108.479 -64.9596 81.7697 -1172.61 ENERGY: 2858800 6401.8118 12227.5818 5048.5845 247.1384 -112971.7176 1085.3331 2.4416 0.0000 35460.7291 -52498.0972 310.6849 -87958.8263 -52302.8422 310.8080 -12437.8640 -346.1429 456365.1376 -12.9448 -17.3965 SMD 2858900 -16.8511 -7.01929 -22.6989 0 0 -177.914 PRESSURE: 2858900 -10633 56.2049 51.8441 56.2049 -11660.6 -258.339 66.242 -265.355 -13041.9 GPRESSURE: 2858900 1403.93 57.4588 -14.805 94.2292 826.173 -31.0085 30.9664 109.137 -803.487 PRESSAVG: 2858900 735.854 116.65 40.7799 116.65 317.076 130.616 51.7115 119.679 -1135.18 GPRESSAVG: 2858900 740.8 108.363 38.88 119.588 311.619 125.277 51.2835 122.055 -1126.89 ENERGY: 2858900 6417.1181 12233.5710 5121.4660 251.1320 -113397.3253 1345.3854 0.8519 0.0000 35497.7362 -52530.0647 311.0091 -88027.8009 -52337.7964 310.9287 -11778.4899 475.5380 455694.1727 -27.4155 -24.8251 SMD 2859000 -15.7577 -6.67017 -22.5802 0 0 -219.491 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2859000 -11268.9 389.902 -101.55 389.902 -12250.8 -44.0733 -85.2642 -63.8327 -12535.6 GPRESSURE: 2859000 721.493 167.892 -174.994 87.9838 157.957 -96.2819 -37.8707 -31.9239 -846.859 PRESSAVG: 2859000 823.173 107.199 5.51133 107.199 215.731 -33.7921 22.1073 -45.5176 -1097.56 GPRESSAVG: 2859000 822.574 104.025 6.56392 117.13 221.724 -28.2942 21.7469 -36.0487 -1101.77 TIMING: 2859000 CPU: 36697.3, 0.023107/step Wall: 36697.3, 0.023107/step, 28.2419 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2859000 6432.4241 12400.0517 5095.8742 230.0140 -113002.6871 1083.6164 1.5218 0.0000 35245.1796 -52514.0053 308.7963 -87759.1849 -52330.8926 310.3807 -12018.4435 10.8634 456286.0680 -19.5524 -19.1563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2859000 WRITING COORDINATES TO DCD FILE AT STEP 2859000 WRITING COORDINATES TO RESTART FILE AT STEP 2859000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2859000 FINISHED WRITING RESTART VELOCITIES SMD 2859100 -15.2058 -6.89632 -22.5156 0 0 -242.291 PRESSURE: 2859100 -11700.3 671.006 -207.834 671.006 -11952.8 125.025 -198.598 108.835 -13525.7 GPRESSURE: 2859100 569.571 310.516 -44.3243 412.126 491.29 -22.3694 -110.713 -9.68134 -1296.23 PRESSAVG: 2859100 782.36 167.68 -55.4634 167.68 368.139 146.797 -42.3318 129.401 -1145.19 GPRESSAVG: 2859100 781.996 169.761 -53.9311 169.224 374.457 148.944 -45.5294 124.865 -1149.3 ENERGY: 2859100 6424.1412 12256.9973 5136.5455 233.1195 -113257.2300 1194.4700 0.7360 0.0000 35568.3237 -52442.8968 311.6275 -88011.2205 -52263.0693 311.1299 -12392.9515 -78.4561 454942.5497 1.7679 2.3852 SMD 2859200 -14.7987 -6.56483 -22.6494 0 0 -196.153 PRESSURE: 2859200 -11516.1 475.223 90.5302 475.223 -12396.8 311.633 94.8652 309.075 -13364.7 GPRESSURE: 2859200 639.504 130.153 104.213 206.211 104.312 129.554 254.249 463.104 -1242.82 PRESSAVG: 2859200 709.603 231.21 9.88017 231.21 533.386 113.318 15.4924 105.734 -1132.84 GPRESSAVG: 2859200 700.31 233.656 10.5321 223.452 530.219 107.917 12.2226 108.281 -1131.44 ENERGY: 2859200 6370.3835 12363.0822 5056.5942 252.9963 -112806.6078 830.6753 0.3156 0.0000 35462.2159 -52470.3448 310.6979 -87932.5607 -52286.6685 310.9354 -12425.8425 -166.3331 456159.3152 36.7162 33.0309 LDB: ============= START OF LOAD BALANCING ============== 36709.5 LDB: ============== END OF LOAD BALANCING =============== 36709.5 SMD 2859300 -14.5984 -7.02314 -22.7627 0 0 -157.114 PRESSURE: 2859300 -11905.4 -31.2578 -447.441 -31.2578 -12480.5 -152.585 -443.572 -158.057 -13742.3 GPRESSURE: 2859300 326.856 -101.456 -2.06494 -118.762 133.356 96.0918 -253.963 28.8085 -1477.9 PRESSAVG: 2859300 765.225 96.0196 26.4106 96.0196 273.081 134.364 30.4709 126.682 -1144.12 GPRESSAVG: 2859300 765.434 98.7187 20.054 101.35 270.899 137.015 30.2046 123.134 -1142.74 ENERGY: 2859300 6376.6946 12291.1526 5054.1161 230.5223 -113208.4767 1183.0520 0.1385 0.0000 35627.4484 -52445.3521 312.1455 -88072.8005 -52258.1781 310.4969 -12709.3728 -339.2280 456270.2065 -35.2725 -35.4686 LDB: ============= START OF LOAD BALANCING ============== 36711.8 LDB: TIME 36711.8 LOAD: AVG 1.50205 MAX 1.53063 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21934 LDB: TIME 36711.8 LOAD: AVG 1.50205 MAX 1.53063 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21934 LDB: ============== END OF LOAD BALANCING =============== 36711.8 SMD 2859400 -14.7093 -6.75459 -22.8008 0 0 -144.248 PRESSURE: 2859400 -11101.5 174.775 -297.46 174.775 -11191.8 -62.5361 -302.29 -61.3601 -12512 GPRESSURE: 2859400 794.458 -58.2491 15.221 261.911 1121.76 -180.975 -99.0546 140.57 -615.042 PRESSAVG: 2859400 658.077 59.3658 -16.0203 59.3658 510.607 103.446 -15.4675 100.679 -1087.02 GPRESSAVG: 2859400 663.029 60.5975 -10.5565 62.9151 510.909 95.8746 -9.54506 104.271 -1098.31 ENERGY: 2859400 6362.9255 12299.1059 5109.5168 241.2322 -113204.5078 1213.7258 0.2848 0.0000 35399.5284 -52578.1883 310.1487 -87977.7167 -52385.9792 310.8742 -11601.7783 433.7247 455930.1536 27.2226 25.2081 SMD 2859500 -14.9772 -6.54309 -22.9164 0 0 -104.424 PRESSURE: 2859500 -11184.2 385.068 -285.175 385.068 -11826.8 402.02 -289.987 401.384 -13084.9 GPRESSURE: 2859500 663.999 326.546 40.8232 263.323 297.282 312.447 -98.1026 344.31 -1004.72 PRESSAVG: 2859500 702.223 160.4 -71.806 160.4 407.026 203.169 -75.5485 204.038 -1139.23 GPRESSAVG: 2859500 702.127 165.316 -69.4065 157.549 403.134 205.121 -68.8426 197.472 -1135.96 ENERGY: 2859500 6387.4719 12230.0685 5095.1394 250.1895 -113508.8956 1454.6380 0.3373 0.0000 35531.0864 -52559.9647 311.3013 -88091.0511 -52369.9247 310.7518 -12031.9417 -14.4808 456919.5742 -9.9925 -10.2322 SMD 2859600 -15.4717 -6.44347 -23.0038 0 0 -74.4233 PRESSURE: 2859600 -11601.5 219.481 -205.018 219.481 -11925.7 150.945 -209.524 150.807 -13344.3 GPRESSURE: 2859600 224.552 178.132 61.8882 51.7829 249.785 73.2729 -247.671 -45.3601 -1234.1 PRESSAVG: 2859600 618.813 39.5006 -137.357 39.5006 436.478 53.6801 -143.334 54.8539 -1094.41 GPRESSAVG: 2859600 622.614 45.9247 -140.772 34.977 436.548 61.8018 -159.914 54.2765 -1088.09 ENERGY: 2859600 6329.4592 12296.5534 5077.8891 262.0987 -113633.3967 1383.2243 0.1926 0.0000 35757.0915 -52526.8878 313.2814 -88283.9793 -52338.8706 311.6992 -12290.5036 -253.2532 457747.6459 -13.0412 -9.6437 SMD 2859700 -15.8308 -5.77133 -23.285 0 -0 22.9198 PRESSURE: 2859700 -11252.6 -39.6552 187.862 -39.6552 -11346.1 475.102 186.942 469.335 -13098.9 GPRESSURE: 2859700 705.511 -25.2312 95.6406 4.34606 548.254 147.136 47.8596 194.84 -969.437 PRESSAVG: 2859700 787.688 -56.947 39.1096 -56.947 433.116 83.8755 36.9803 79.1122 -1137.49 GPRESSAVG: 2859700 794.396 -69.9597 24.075 -45.9809 437.507 71.1121 37.8537 99.1528 -1141.18 ENERGY: 2859700 6418.7398 12271.0600 5075.6710 255.3900 -113344.7452 1356.4260 0.7938 0.0000 35389.9237 -52576.7408 310.0645 -87966.6646 -52392.6366 311.5683 -11899.1814 94.7761 458362.2552 27.7700 30.2402 SMD 2859800 -15.8822 -5.56388 -23.4314 0 -0 73.4533 PRESSURE: 2859800 -11982.7 45.5243 359.432 45.5243 -11700.9 520.952 347.451 510.457 -13234.5 GPRESSURE: 2859800 339.459 -74.7654 155.565 -71.2056 391.117 306.164 100.016 203.936 -1129.12 PRESSAVG: 2859800 668.312 2.74252 -115.636 2.74252 412.136 200.414 -124.768 191.997 -1091.88 GPRESSAVG: 2859800 674.486 6.3646 -96.5001 4.44379 411.335 211.807 -118.968 174.984 -1087.7 ENERGY: 2859800 6353.5598 12268.6509 5112.8764 249.5342 -113052.5741 1029.0144 1.5127 0.0000 35456.7633 -52580.6623 310.6501 -88037.4257 -52393.6215 310.4143 -12306.0468 -132.8468 457336.8353 -3.8117 -0.6261 SMD 2859900 -15.5 -6.46645 -22.7017 0 0 -180.391 PRESSURE: 2859900 -11141.2 -145.251 255.829 -145.251 -11761.1 32.5758 249.978 17.8908 -13731 GPRESSURE: 2859900 1140.61 -58.5626 94.6906 -133.036 608.523 101.57 92.2225 -174.163 -1451.76 PRESSAVG: 2859900 871.298 70.2038 -14.9548 70.2038 398.014 43.8089 -22.2604 34.1013 -1205.93 GPRESSAVG: 2859900 855.817 64.3748 -15.2656 65.2173 397.8 49.3201 -13.0618 35.5692 -1196.85 ENERGY: 2859900 6467.8028 12445.4668 5036.9924 238.3133 -113504.2705 1363.6747 3.1134 0.0000 35398.2564 -52550.6507 310.1375 -87948.9071 -52358.4672 309.8397 -12211.0815 99.1247 457247.8588 21.1279 18.9206 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2860000 -15.5427 -7.55472 -22.5651 0 0 -228.211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2860000 -11422.8 100.244 234.867 100.244 -12378.1 606.922 227.89 596.415 -13426.7 GPRESSURE: 2860000 792.383 67.4948 238.717 193.908 -26.8941 658.021 152.816 622.284 -1216.47 PRESSAVG: 2860000 752.442 61.9071 0.718949 61.9071 423.714 131.303 -2.41409 118.721 -1125.13 GPRESSAVG: 2860000 748.572 69.0351 -1.47278 64.443 421.04 125.775 -11.4846 121.647 -1126.76 TIMING: 2860000 CPU: 36720.3, 0.0230768/step Wall: 36720.3, 0.0230768/step, 28.1985 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860000 6435.3713 12299.6030 5078.5911 233.7112 -113386.7723 1263.5207 1.6939 0.0000 35484.7887 -52589.4923 310.8956 -88074.2810 -52408.0933 311.1571 -12409.1989 -150.3268 456735.5283 17.0101 14.2826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2860000 WRITING COORDINATES TO DCD FILE AT STEP 2860000 WRITING COORDINATES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART VELOCITIES SMD 2860100 -15.5314 -6.96802 -22.9374 0 0 -99.2059 PRESSURE: 2860100 -11372.1 -18.4314 -123.082 -18.4314 -11869.5 120.085 -125.015 113.869 -13017.7 GPRESSURE: 2860100 821.537 -36.4572 -148.747 -62.5812 462.204 205.527 -58.8376 241.141 -963.848 PRESSAVG: 2860100 693.16 118.945 -0.0379001 118.945 392.46 130.521 -2.79173 124.614 -1119.36 GPRESSAVG: 2860100 699.665 128.101 -3.63108 116.496 387.553 131.495 -3.06573 130.764 -1131.34 ENERGY: 2860100 6387.0309 12286.9485 5094.9504 256.2014 -113462.3298 1386.7591 0.5929 0.0000 35507.4907 -52542.3558 311.0946 -88049.8465 -52358.8888 310.7515 -12086.4292 106.6308 456994.3699 -11.2477 -14.7072 SMD 2860200 -15.8696 -6.13261 -23.1563 0 0 -23.5067 PRESSURE: 2860200 -10645.6 434.214 -29.1462 434.214 -11907 -71.0446 -30.5822 -78.9956 -13067 GPRESSURE: 2860200 1214.64 308.815 -28.5124 211.63 562.025 40.7496 12.211 -56.8925 -1156.14 PRESSAVG: 2860200 702.795 285.342 -82.0349 285.342 330.006 141.408 -83.7243 133.667 -1086.14 GPRESSAVG: 2860200 696.487 263.755 -86.3672 283.11 341.775 131.795 -79.6919 123.246 -1082.49 ENERGY: 2860200 6374.8559 12288.1566 5033.7825 248.4690 -113136.2996 1270.7694 1.2254 0.0000 35382.5898 -52536.4509 310.0002 -87919.0407 -52348.8588 311.1610 -11873.2080 206.8409 457764.3506 -17.7810 -14.7416 SMD 2860300 -16.0329 -7.24619 -22.6454 0 0 -201.353 PRESSURE: 2860300 -11675.5 202.331 -141.562 202.331 -12146.2 -18.6732 -151.062 -25.7255 -13530.5 GPRESSURE: 2860300 371.832 39.8514 -92.6904 229.554 81.1054 142.821 -232.147 -73.496 -1407.19 PRESSAVG: 2860300 764.484 165.165 -97.2596 165.165 369.99 50.6987 -102.695 41.4228 -1159.81 GPRESSAVG: 2860300 757.772 168.618 -86.6171 164.937 367.202 65.6368 -103.601 37.2014 -1155.87 ENERGY: 2860300 6373.3180 12424.3407 5046.6745 249.2234 -113270.1157 1277.9757 1.9099 0.0000 35438.2258 -52458.4476 310.4877 -87896.6735 -52269.6401 310.6375 -12450.7398 -318.0845 457793.1552 -8.4457 -10.2995 SMD 2860400 -15.984 -7.84836 -22.8864 0 0 -117.99 PRESSURE: 2860400 -11228.4 -78.3799 176.206 -78.3799 -11770.5 159.591 168.972 153.91 -13107.2 GPRESSURE: 2860400 600.794 -4.47936 109.632 -169.932 534.756 147.406 96.1287 97.4854 -1077.38 PRESSAVG: 2860400 609.588 49.7954 -24.2564 49.7954 341.783 72.0577 -33.3186 66.7398 -949.367 GPRESSAVG: 2860400 612.333 56.2645 -27.5951 53.8032 341.777 64.6163 -34.4745 69.2701 -950.378 ENERGY: 2860400 6345.2453 12432.4968 5091.2496 255.1355 -113233.7887 1111.1823 1.2175 0.0000 35473.7503 -52523.5114 310.7989 -87997.2618 -52340.4668 310.3627 -12035.3845 19.3888 458809.9879 0.6677 1.2438 SMD 2860500 -15.9075 -7.39252 -23.5548 0 -0 113.86 PRESSURE: 2860500 -11112.9 147.48 -145.744 147.48 -12111.3 500.394 -157.965 506.141 -12985 GPRESSURE: 2860500 874.43 37.3189 -210.733 104.984 188.118 230.557 -123.782 210.821 -913.332 PRESSAVG: 2860500 687.449 118.063 19.0921 118.063 405.848 179.296 11.1473 178.879 -1112.41 GPRESSAVG: 2860500 698.479 124.987 16.4616 116.672 400.621 177.267 16.0091 176.023 -1115.06 ENERGY: 2860500 6439.6825 12313.1671 5067.5834 243.4038 -113755.2760 1565.8552 1.3608 0.0000 35582.4288 -52541.7943 311.7511 -88124.2232 -52358.0302 311.1582 -12069.7443 49.7388 457453.1328 -6.3695 -5.3206 SMD 2860600 -15.7853 -7.145 -23.7975 0 -0 197.829 PRESSURE: 2860600 -11586.3 -185.854 36.4727 -185.854 -12297.1 328.858 17.7403 335.415 -13115.3 GPRESSURE: 2860600 369.541 -86.8536 4.19611 70.0017 20.7082 104.21 50.8017 133.659 -1233.06 PRESSAVG: 2860600 783.203 93.0029 52.8943 93.0029 390.814 88.4448 34.5932 95.7854 -1057.03 GPRESSAVG: 2860600 772.293 85.1667 55.0758 93.5776 398.032 95.0757 28.5549 111.818 -1057.2 ENERGY: 2860600 6429.0370 12322.9238 5011.6906 255.9812 -113131.9096 1228.7134 1.1461 0.0000 35352.5375 -52529.8801 309.7369 -87882.4176 -52346.3070 311.0738 -12332.8848 -280.9366 458675.5049 38.9961 37.7089 SMD 2860700 -15.4707 -7.24972 -23.1504 0 0 -27.3013 PRESSURE: 2860700 -11466.3 107.066 -28.5425 107.066 -11821.9 -136.139 -40.7597 -135.007 -12940 GPRESSURE: 2860700 880.816 82.4632 -27.4173 142.962 682.435 -35.0303 16.8047 -100.325 -986.13 PRESSAVG: 2860700 657.677 48.5001 44.4561 48.5001 507.201 39.617 27.1746 43.0422 -1108.42 GPRESSAVG: 2860700 664.956 43.6244 43.7112 46.5464 504.941 44.4502 33.0163 36.8196 -1104.4 ENERGY: 2860700 6274.0022 12397.4061 4995.7610 250.4091 -113129.0985 1175.9049 0.6538 0.0000 35537.8522 -52497.1093 311.3606 -88034.9615 -52314.1811 310.6705 -12076.0904 192.3740 457601.6602 18.8198 21.8323 SMD 2860800 -14.7676 -6.73898 -22.627 0 0 -209.469 PRESSURE: 2860800 -11219.6 655.609 -141.577 655.609 -11609.2 -241.398 -144.225 -245.021 -13152.8 GPRESSURE: 2860800 868.731 389.651 -12.5145 518.377 394.776 -41.7373 -196.061 -265.461 -1138.57 PRESSAVG: 2860800 581.624 87.9365 101.946 87.9365 519.66 43.272 97.2593 42.5489 -1079.03 GPRESSAVG: 2860800 584.863 100.455 109.242 86.24 516.781 37.8501 94.9924 47.9627 -1086.75 ENERGY: 2860800 6382.4026 12295.7234 5027.2262 260.9494 -113090.3579 1279.5669 0.4608 0.0000 35324.2635 -52519.7652 309.4892 -87844.0288 -52328.9079 310.0638 -11993.8477 41.6462 457217.1645 7.4190 4.9637 SMD 2860900 -14.7802 -6.62536 -22.8233 0 0 -141.64 PRESSURE: 2860900 -11513.6 112.701 45.2855 112.701 -11323.5 -26.957 36.8535 -37.7492 -13652.3 GPRESSURE: 2860900 488.988 153.303 -20.0304 1.32342 825.625 232.637 -37.9889 17.1256 -1558.32 PRESSAVG: 2860900 653.455 55.7375 59.4657 55.7375 504.25 9.86882 53.7306 5.35793 -1156.5 GPRESSAVG: 2860900 646.86 50.2958 53.9874 53.7525 498.472 -0.351154 48.1927 2.10314 -1147.64 ENERGY: 2860900 6322.0571 12279.1876 5086.5307 252.4493 -113342.9826 1168.8481 1.2779 0.0000 35651.6285 -52581.0035 312.3574 -88232.6320 -52395.2572 310.9026 -12163.1314 -81.2364 456129.0366 0.4004 -0.7711 SMD 2861000 -15.0547 -6.79553 -23.4536 0 -0 76.9954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2861000 -11387.1 64.204 149.23 64.204 -11778.8 10.3899 137.603 -4.16934 -12995.1 GPRESSURE: 2861000 726.591 118.075 135.902 188.065 308.005 60.3884 129.667 -0.341299 -1228.18 PRESSAVG: 2861000 669.128 118.142 188.287 118.142 468.344 66.9952 177.124 53.6956 -1111.09 GPRESSAVG: 2861000 674.609 110.068 173.189 129.77 476.218 70.7753 175.272 49.9902 -1116.32 TIMING: 2861000 CPU: 36743.4, 0.0230827/step Wall: 36743.4, 0.0230826/step, 28.1993 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2861000 6277.0113 12264.5415 5130.5397 247.8591 -113016.4833 919.2632 1.5472 0.0000 35531.1350 -52644.5864 311.3017 -88175.7214 -52460.4973 310.7514 -12053.6627 -64.5286 456139.5354 8.7944 11.5009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2861000 WRITING COORDINATES TO DCD FILE AT STEP 2861000 WRITING COORDINATES TO RESTART FILE AT STEP 2861000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2861000 FINISHED WRITING RESTART VELOCITIES SMD 2861100 -15.5531 -6.77427 -23.4 0 -0 58.0131 PRESSURE: 2861100 -11553.7 75.7273 392.283 75.7273 -11646.9 110.721 382.185 100.063 -13128.9 GPRESSURE: 2861100 843.134 62.0037 466.833 115.74 570.043 162.175 419.238 209.441 -1028.09 PRESSAVG: 2861100 640.411 148.047 123.716 148.047 456.859 56.6952 114.323 47.0561 -1180.45 GPRESSAVG: 2861100 634.743 154.806 139.556 141.516 463.396 60.2893 114.096 47.9766 -1173.21 ENERGY: 2861100 6410.0661 12340.1621 5083.2112 250.0615 -113557.1999 1445.9584 1.6988 0.0000 35390.5705 -52635.4713 310.0702 -88026.0418 -52445.7548 310.4231 -12109.8406 128.3613 455953.9067 -27.7263 -25.0242 SMD 2861200 -15.2979 -6.48259 -23.2485 0 -0 5.04285 PRESSURE: 2861200 -11021.2 -45.9738 75.7171 -45.9738 -11967.1 175.202 67.5351 164.613 -12879.1 GPRESSURE: 2861200 1001.97 -5.48067 214.393 118.342 647.987 156.07 126.659 148.439 -871.495 PRESSAVG: 2861200 803.569 84.8439 127.694 84.8439 392.228 193.293 120.314 181.847 -1053.97 GPRESSAVG: 2861200 807.555 93.7064 124.639 79.7024 394.473 194.426 125.065 172.408 -1062.34 ENERGY: 2861200 6392.1034 12352.7750 5051.9326 266.2309 -113440.7999 1354.6058 2.0176 0.0000 35382.7957 -52638.3388 310.0020 -88021.1344 -52453.9973 310.7843 -11955.7885 259.4887 454985.9082 47.2747 46.5615 SMD 2861300 -15.4587 -6.30842 -23.2141 0 0 -7.25678 PRESSURE: 2861300 -11652 20.451 161.249 20.451 -12355.7 436.426 156.711 443.185 -13374.6 GPRESSURE: 2861300 579.898 -103.016 24.464 157.177 178.089 287.92 -59.4769 243.007 -1378.8 PRESSAVG: 2861300 798.937 109.445 178.307 109.445 381.455 91.5658 172.23 91.9112 -1182.73 GPRESSAVG: 2861300 794.115 110.045 168.864 125.456 375.984 93.3463 176.793 94.2122 -1177.17 ENERGY: 2861300 6449.6814 12406.3363 5036.7737 257.1263 -113514.9994 1130.0499 0.7981 0.0000 35585.8191 -52648.4145 311.7808 -88234.2337 -52467.1819 310.8081 -12460.7670 -206.9389 454615.1798 -0.7781 -2.3567 SMD 2861400 -15.2221 -6.15192 -22.9337 0 0 -105.025 PRESSURE: 2861400 -11161.3 83.4657 0.493951 83.4657 -11839 102.435 -0.949601 117.395 -13584.6 GPRESSURE: 2861400 920.808 115.096 125.068 -63.2301 748.247 179.781 165.635 141.381 -1387.94 PRESSAVG: 2861400 783.487 19.2863 20.8343 19.2863 387.567 76.1654 19.7502 87.4298 -1106.71 GPRESSAVG: 2861400 782.389 16.3076 27.2263 14.7974 388.915 78.8455 23.8442 91.3005 -1105.24 ENERGY: 2861400 6394.2212 12486.7370 5073.5694 248.1067 -113488.1630 1175.7259 1.4754 0.0000 35462.1376 -52646.1899 310.6972 -88108.3275 -52466.4270 311.7288 -12194.9586 93.7033 454778.1245 21.4464 22.0198 SMD 2861500 -14.658 -5.85719 -22.6851 0 0 -191.738 PRESSURE: 2861500 -11187 420.379 -242.52 420.379 -12208.9 -152.396 -243.702 -164.307 -12957.5 GPRESSURE: 2861500 1145.91 74.0288 50.4198 183.755 531.605 -115.035 8.42426 -146.844 -500.489 PRESSAVG: 2861500 735.974 37.4054 81.0278 37.4054 342.929 49.3175 80.4231 50.8908 -1148.36 GPRESSAVG: 2861500 743.367 40.4402 83.2066 20.4917 330.76 45.3502 75.3864 50.8916 -1147.88 ENERGY: 2861500 6371.1383 12328.2421 5014.9738 233.6274 -113574.9843 1464.5964 1.3014 0.0000 35619.3789 -52541.7260 312.0748 -88161.1049 -52352.6567 311.5230 -12117.7840 392.3410 454773.0783 -23.1509 -24.5832 SMD 2861600 -14.9212 -6.10807 -22.8202 0 0 -145.139 PRESSURE: 2861600 -11691.6 -11.0081 473.123 -11.0081 -12132.5 -5.97813 474.881 -20.1746 -14090.8 GPRESSURE: 2861600 399.607 -191.924 322.662 75.4635 123.215 124.561 443.902 40.1958 -2040.48 PRESSAVG: 2861600 791.168 20.6984 57.6783 20.6984 390.133 71.9159 57.1783 59.0584 -1210.93 GPRESSAVG: 2861600 781.337 8.71937 52.0298 38.2657 394.183 64.7645 56.7083 61.4215 -1213.94 ENERGY: 2861600 6354.9205 12401.2422 5022.3541 250.6615 -113178.3766 1077.1707 1.4143 0.0000 35438.9535 -52631.6598 310.4941 -88070.6133 -52441.9836 311.1787 -12638.2915 -505.8851 456407.4785 -9.8768 -12.8080 SMD 2861700 -14.862 -5.79406 -23.1983 0 0 -14.1448 PRESSURE: 2861700 -11009.7 34.0701 487.867 34.0701 -11506 -67.2605 485.928 -73.9865 -12941.7 GPRESSURE: 2861700 902.246 78.4755 335.948 160.622 728.7 -45.864 120.13 -192.46 -931.73 PRESSAVG: 2861700 814.732 -138.829 105.689 -138.829 354.947 -12.152 103.316 -23.0886 -1197.66 GPRESSAVG: 2861700 814.328 -135.634 114.541 -141.282 354.758 -0.137077 100.767 -20.9791 -1196.65 ENERGY: 2861700 6344.8708 12248.1739 5102.0120 250.0920 -112838.9665 986.0899 0.6128 0.0000 35223.8354 -52683.2796 308.6093 -87907.1150 -52496.4923 309.8472 -11819.1230 233.0722 456950.8015 -9.3271 -9.1866 SMD 2861800 -15.155 -5.72306 -23.5328 0 -0 101.713 PRESSURE: 2861800 -11072 -287.577 331.085 -287.577 -11095 14.0959 324.762 16.0842 -13031.5 GPRESSURE: 2861800 656.975 -289.78 40.4616 -132.992 794.276 22.5312 179.444 -108.269 -905.559 PRESSAVG: 2861800 672.806 -122.346 98.6118 -122.346 319.516 75.9539 90.9999 71.9739 -970.337 GPRESSAVG: 2861800 683.471 -119.906 100.467 -120.289 320.504 74.4627 92.7682 73.071 -972.949 ENERGY: 2861800 6334.2000 12354.8486 4947.8469 255.7013 -113325.4204 1169.7645 0.6082 0.0000 35500.8899 -52761.5609 311.0367 -88262.4508 -52578.1897 310.1039 -11732.8199 181.8971 455804.9745 7.3285 10.3423 SMD 2861900 -15.4303 -6.00289 -23.4217 0 -0 62.7799 PRESSURE: 2861900 -11312.5 -426.488 139.703 -426.488 -11489.6 -73.2705 132.685 -67.4935 -13193.1 GPRESSURE: 2861900 890.159 -69.2678 -54.6007 -127.411 625.021 -288.177 86.0121 150.306 -1094.6 PRESSAVG: 2861900 746.792 -132.765 165.949 -132.765 306.048 16.3758 159.305 19.2885 -1108.12 GPRESSAVG: 2861900 750.648 -123.196 161.757 -133.805 311.853 17.4015 156.725 16.1685 -1108.38 ENERGY: 2861900 6414.0803 12326.1148 5033.5569 234.1693 -113420.2929 1298.0436 0.4106 0.0000 35423.9125 -52690.0050 310.3623 -88113.9175 -52504.4687 311.0559 -11998.3879 140.1938 456217.6019 -18.4262 -15.2917 SMD 2862000 -15.0451 -6.37755 -23.1027 0 0 -48.39 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2862000 -12012.4 -318.314 54.6491 -318.314 -12071.5 74.309 49.5266 78.1542 -13895.4 GPRESSURE: 2862000 226.588 -110.676 -279.415 -195.602 -15.096 192.094 -66.3353 86.3726 -1514.73 PRESSAVG: 2862000 771.501 -78.0239 147.124 -78.0239 481.494 -25.1953 139.484 -20.5967 -1177.41 GPRESSAVG: 2862000 763.338 -83.5795 146.971 -72.4235 487.201 -32.0459 142.614 -16.102 -1177.66 TIMING: 2862000 CPU: 36766.4, 0.0229561/step Wall: 36766.4, 0.0229561/step, 28.0383 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2862000 6488.6522 12387.3877 5076.4663 260.8275 -113221.9876 1040.6886 0.3860 0.0000 35261.6666 -52705.9127 308.9408 -87967.5793 -52519.0958 311.2802 -12659.7750 -434.4120 457006.5580 25.1938 24.2912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2862000 WRITING COORDINATES TO DCD FILE AT STEP 2862000 WRITING COORDINATES TO RESTART FILE AT STEP 2862000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2862000 FINISHED WRITING RESTART VELOCITIES SMD 2862100 -14.8939 -6.94945 -23.1064 0 0 -47.4465 PRESSURE: 2862100 -11447.6 -130.068 210.127 -130.068 -11855.2 -271.73 204.696 -269.748 -13935.2 GPRESSURE: 2862100 711.293 150.017 155.277 -134.521 265.456 -76.4727 136.408 -413.173 -1605.66 PRESSAVG: 2862100 799.016 -122.348 114.901 -122.348 425.599 2.77346 108.022 4.00297 -1203.07 GPRESSAVG: 2862100 796.007 -127.276 105.243 -131.266 420.105 2.15198 118.669 2.35628 -1198.69 ENERGY: 2862100 6335.8249 12350.1552 5068.1067 262.5908 -113453.5027 1284.3057 0.2465 0.0000 35382.4973 -52769.7756 309.9994 -88152.2729 -52578.5701 309.6781 -12412.6244 -209.6358 456595.1204 7.1829 5.8079 SMD 2862200 -14.5789 -6.82756 -23.1456 0 0 -34.1722 PRESSURE: 2862200 -11361.3 -1.83044 206.471 -1.83044 -11921.8 -463.649 197.626 -462.612 -12769.2 GPRESSURE: 2862200 878.382 52.2348 98.3292 24.0728 479.144 -154.064 73.5943 -199.485 -564.744 PRESSAVG: 2862200 719.279 -82.1748 70.1671 -82.1748 463.944 13.6852 61.6906 15.1776 -1158.29 GPRESSAVG: 2862200 727.926 -77.3763 87.0159 -85.7264 456.334 19.8799 50.5172 14.427 -1162.3 ENERGY: 2862200 6348.7737 12280.1801 5128.3665 229.5005 -113780.8323 1379.3989 1.0142 0.0000 35615.2385 -52798.3599 312.0386 -88413.5984 -52613.0393 310.7159 -12017.4055 264.2608 456328.0342 8.3104 7.3215 SMD 2862300 -15.0849 -6.78433 -23.192 0 0 -18.4097 PRESSURE: 2862300 -11332.2 -216.864 126.737 -216.864 -12012.5 -18.8354 124.28 -17.9282 -13615.3 GPRESSURE: 2862300 730.339 -125.292 -108.078 -142.049 21.9522 -11.31 -74.4193 -33.6215 -1580.2 PRESSAVG: 2862300 867.8 -24.7755 104.646 -24.7755 365.445 -24.2958 100.345 -25.7082 -1242.07 GPRESSAVG: 2862300 861.746 -24.794 95.3519 -7.8865 369.39 -22.9872 101.397 -28.4667 -1238.96 ENERGY: 2862300 6426.9694 12490.5108 5064.1106 261.8138 -113527.6507 1397.6401 0.2071 0.0000 35070.5412 -52815.8578 307.2663 -87886.3990 -52636.1087 310.5717 -12320.0179 -275.9700 457630.8282 -2.9405 -2.6083 SMD 2862400 -15.3882 -6.35047 -23.5976 0 -0 122.145 PRESSURE: 2862400 -11598 73.3265 380.29 73.3265 -12052.7 -250.606 371.878 -257.181 -13408.8 GPRESSURE: 2862400 584.379 123.724 314.331 13.9479 243.942 -14.8435 275.801 -166.514 -1309.38 PRESSAVG: 2862400 793.88 -78.896 54.9696 -78.896 443.448 79.8797 50.2461 77.7653 -1205.62 GPRESSAVG: 2862400 797.3 -68.6102 63.8489 -85.3275 443.754 64.6953 47.3018 80.4502 -1203.99 ENERGY: 2862400 6417.7795 12299.5261 5086.0347 260.7916 -113855.4596 1607.3001 0.8882 0.0000 35350.0316 -52833.1079 309.7150 -88183.1395 -52647.2754 310.2660 -12353.1784 -160.3543 457419.7246 10.5683 12.3557 SMD 2862500 -15.0637 -6.1026 -23.5813 0 -0 116.134 PRESSURE: 2862500 -11110.7 -63.7783 -117.288 -63.7783 -11865.6 -187.989 -126.093 -189.293 -13228.3 GPRESSURE: 2862500 841.41 18.5589 -152.2 80.5381 279.316 -130.77 -62.4081 -88.6633 -1222.84 PRESSAVG: 2862500 858.92 -89.4777 38.9128 -89.4777 371.31 11.5856 29.4133 7.32387 -1261.49 GPRESSAVG: 2862500 857.527 -108.348 39.3662 -90.4521 373.329 22.6907 28.8444 3.25849 -1263.75 ENERGY: 2862500 6438.7217 12355.4472 5057.0046 221.8982 -113749.8631 1528.6074 1.1534 0.0000 35292.6867 -52854.3439 309.2126 -88147.0306 -52669.5208 309.8760 -12068.1913 -34.0390 456819.6375 -10.4185 -10.9646 SMD 2862600 -15.054 -6.44444 -23.4432 0 -0 67.8203 PRESSURE: 2862600 -11291 -314.451 11.1448 -314.451 -11877.3 590.051 -1.22409 586.31 -13142.3 GPRESSURE: 2862600 894.817 -12.4618 64.1177 -248.467 527.856 324.09 60.6065 169.255 -1215.45 PRESSAVG: 2862600 807.386 -74.4647 -18.39 -74.4647 524.229 -15.406 -29.7495 -19.2579 -1359.96 GPRESSAVG: 2862600 810.655 -74.1444 -28.5153 -80.8222 522.938 -21.6012 -20.483 -17.4155 -1362.55 ENERGY: 2862600 6461.0827 12276.9426 5069.8564 243.8003 -113701.6885 1450.4041 1.0660 0.0000 35415.8746 -52782.6620 310.2919 -88198.5366 -52592.9080 309.6180 -12103.5320 69.0743 456100.6234 -9.4489 -9.6525 SMD 2862700 -15.0299 -6.70505 -23.0982 0 0 -52.3959 PRESSURE: 2862700 -11536.5 -403.083 -23.307 -403.083 -11900.1 352.899 -31.0282 352.061 -13383.3 GPRESSURE: 2862700 618.958 -194.939 151.875 -208.399 356.251 42.7069 119.04 155.648 -998.643 PRESSAVG: 2862700 734.712 -34.554 -33.8225 -34.554 476.506 112.494 -44.5599 108.049 -1244.42 GPRESSAVG: 2862700 735.751 -25.9393 -31.9839 -34.2339 484.005 114.561 -47.7769 104.684 -1252.05 ENERGY: 2862700 6363.1046 12347.5069 5032.0895 245.5632 -113452.7531 1284.2990 0.7331 0.0000 35330.1182 -52849.3386 309.5405 -88179.4568 -52665.0001 309.6707 -12273.3006 -7.8114 456878.1856 -11.0682 -10.7656 SMD 2862800 -14.9076 -6.92781 -23.1913 0 0 -20.3968 PRESSURE: 2862800 -11210 -276.838 -355.446 -276.838 -12002.6 176.971 -357.644 172.084 -13257.2 GPRESSURE: 2862800 989.581 -158.746 -226.919 -112.219 222.125 55.0282 13.083 -91.7437 -795.649 PRESSAVG: 2862800 712.65 -50.3515 142.358 -50.3515 408.353 131.802 137.034 128.87 -1155.25 GPRESSAVG: 2862800 709.549 -53.0702 131.304 -41.2077 403.564 125.82 144.78 132.707 -1144.6 ENERGY: 2862800 6486.5886 12268.0633 5044.3590 257.4908 -113538.0663 1462.7436 0.3564 0.0000 35173.5460 -52844.9186 308.1687 -88018.4646 -52669.2565 309.5098 -12156.5885 138.6855 457130.1986 -11.4149 -10.4946 SMD 2862900 -14.8915 -7.13471 -23.5383 0 -0 99.818 PRESSURE: 2862900 -11426.1 -325.307 -128.395 -325.307 -12078.3 239.369 -131.811 233.096 -13903.7 GPRESSURE: 2862900 774.397 -328.739 -219.346 -298.724 322.73 153.417 -49.6129 105.789 -1311.07 PRESSAVG: 2862900 765.415 -139.476 21.6008 -139.476 425.333 98.0142 18.8574 91.5822 -1112.32 GPRESSAVG: 2862900 764.861 -141.383 37.6296 -134.158 420.495 110.623 4.79538 85.1824 -1115.53 ENERGY: 2862900 6400.5107 12348.6427 5061.0868 233.5280 -113854.6008 1483.0485 0.3130 0.0000 35389.8467 -52937.6245 310.0638 -88327.4711 -52747.9838 309.9852 -12469.3874 -71.3136 456807.3153 26.1422 23.2761 SMD 2863000 -14.9486 -7.03202 -23.3908 0 -0 48.233 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2863000 -11426.7 166.28 106.307 166.28 -11769.7 22.6143 103.027 14.165 -13551.2 GPRESSURE: 2863000 694.556 46.1957 -240.605 76.3914 210.041 240.726 -89.6312 215.191 -1022.68 PRESSAVG: 2863000 755.305 11.2336 37.5128 11.2336 448.404 212.846 32.3749 204.373 -1149.09 GPRESSAVG: 2863000 762.325 21.6199 37.1121 -7.67341 446.229 214.4 26.5454 208.492 -1147.04 TIMING: 2863000 CPU: 36789.4, 0.0229933/step Wall: 36789.4, 0.0229933/step, 28.0773 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2863000 6321.2493 12341.7175 5090.1862 258.0413 -113656.2719 1406.0588 0.2471 0.0000 35342.9066 -52895.8651 309.6526 -88238.7717 -52704.5353 309.9370 -12249.2145 -39.3601 456316.1513 18.2073 20.5033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2863000 WRITING COORDINATES TO DCD FILE AT STEP 2863000 WRITING COORDINATES TO RESTART FILE AT STEP 2863000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2863000 FINISHED WRITING RESTART VELOCITIES SMD 2863100 -14.5297 -6.94243 -23.2767 0 -0 8.24153 PRESSURE: 2863100 -11266.4 -49.2769 145.131 -49.2769 -11544 283.566 144.761 278.524 -13388 GPRESSURE: 2863100 645.379 -34.1787 19.8745 100.319 214.393 87.7465 39.8927 110.18 -1268.17 PRESSAVG: 2863100 778.024 -64.8052 47.1555 -64.8052 499.842 130.308 47.8827 121.701 -1177.58 GPRESSAVG: 2863100 774.19 -68.1531 48.2078 -53.5623 499.659 135.939 48.8447 117.467 -1175.98 ENERGY: 2863100 6490.6170 12271.2989 5014.0253 244.3215 -113457.7810 1298.5088 0.2304 0.0000 35182.5197 -52956.2595 308.2474 -88138.7792 -52775.0481 310.0974 -12066.1371 -136.1336 458803.2670 33.4289 32.6217 SMD 2863200 -14.7368 -6.95911 -23.3239 0 -0 24.2819 PRESSURE: 2863200 -11900.5 -152.696 7.23242 -152.696 -11544.5 152.523 9.26317 148.649 -12468.3 GPRESSURE: 2863200 497.495 -152.894 -36.4017 0.243892 567.179 195.159 65.2746 -78.5534 -879.16 PRESSAVG: 2863200 628.901 -25.4842 3.86195 -25.4842 354.86 41.5834 4.86236 34.6199 -970.291 GPRESSAVG: 2863200 619.645 -29.743 5.22691 -22.7502 365.381 29.6379 10.4379 37.1627 -971.041 ENERGY: 2863200 6441.8402 12342.7596 5046.3982 247.7821 -113879.7323 1534.4729 0.3608 0.0000 35376.5757 -52889.5428 309.9476 -88266.1185 -52708.5019 310.1597 -11971.0933 61.8381 458761.2022 4.4901 4.6617 LDB: ============= START OF LOAD BALANCING ============== 36801.6 LDB: ============== END OF LOAD BALANCING =============== 36801.6 SMD 2863300 -14.8676 -6.79546 -23.4819 0 -0 78.8278 PRESSURE: 2863300 -11169.2 -93.0008 167.413 -93.0008 -11517.1 116.448 165.235 114.447 -12051.7 GPRESSURE: 2863300 1038.29 -149.687 124.885 -87.5864 802.898 184.316 240.252 360.456 -290.799 PRESSAVG: 2863300 589.215 -6.73995 37.1498 -6.73995 444.028 88.7101 38.8479 86.1828 -1042.87 GPRESSAVG: 2863300 590.236 -9.08465 39.6271 -17.0106 445.023 79.8895 34.6802 97.7555 -1048.55 ENERGY: 2863300 6382.1444 12332.4702 5051.4095 255.6102 -113725.6683 1569.9238 0.6706 0.0000 35252.7620 -52880.6774 308.8628 -88133.4394 -52695.3019 309.5271 -11579.3441 516.7971 457967.2482 -3.2082 -4.4296 LDB: ============= START OF LOAD BALANCING ============== 36803.9 LDB: TIME 36803.9 LOAD: AVG 1.50111 MAX 1.54018 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21914 LDB: TIME 36803.9 LOAD: AVG 1.50111 MAX 1.54018 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21914 LDB: ============== END OF LOAD BALANCING =============== 36803.9 SMD 2863400 -14.5289 -6.65787 -23.2503 0 0 -1.96419 PRESSURE: 2863400 -11498.5 -144.499 -380.022 -144.499 -11767.2 134.409 -379.516 136.044 -13063.7 GPRESSURE: 2863400 515.798 -92.367 -49.901 -25.6819 581.379 14.7909 -159.644 63.5285 -1003.04 PRESSAVG: 2863400 617.012 -15.3424 54.17 -15.3424 481.377 94.6986 52.3362 98.0017 -1190.39 GPRESSAVG: 2863400 623.135 -15.4941 57.462 -10.0813 482.072 106.537 56.2702 88.6782 -1191.75 ENERGY: 2863400 6328.1589 12311.6283 5050.0148 244.1598 -113307.6847 1195.0208 1.3222 0.0000 35229.9496 -52947.4304 308.6629 -88177.3800 -52758.0003 309.8244 -12109.8358 31.3787 458320.5451 -30.6673 -28.8474 SMD 2863500 -14.3896 -6.64155 -22.7583 0 0 -173.25 PRESSURE: 2863500 -12067.7 -335.42 116.508 -335.42 -12704.7 -131.096 117.361 -121.334 -13546.9 GPRESSURE: 2863500 214.113 -344.359 102.805 -280.544 -156.754 42.2146 58.4413 -11.3412 -1346.31 PRESSAVG: 2863500 719.917 -2.19523 126.872 -2.19523 451.256 126.096 127.109 132.528 -1218.09 GPRESSAVG: 2863500 716.079 -1.45468 109.544 -1.7845 446.185 110.01 134.78 132.968 -1204.99 ENERGY: 2863500 6460.2962 12277.0826 5056.5853 271.3184 -113392.5440 1130.2971 1.3196 0.0000 35313.3842 -52882.2606 309.3939 -88195.6448 -52696.7806 309.5622 -12773.1049 -429.6501 457447.1833 -15.6388 -14.2417 SMD 2863600 -14.5425 -6.63443 -22.8172 0 0 -153.118 PRESSURE: 2863600 -11457.7 301.293 458.428 301.293 -11793.6 266.022 455.167 272.214 -12950.9 GPRESSURE: 2863600 950.386 190.478 -151.163 246.372 475.506 133.727 109.009 214.65 -789.284 PRESSAVG: 2863600 694.647 -55.3359 163.771 -55.3359 458.753 39.8644 161.854 48.8995 -1167.68 GPRESSAVG: 2863600 700.052 -54.0612 164.042 -59.0552 452.602 52.3664 159.174 59.571 -1172.53 ENERGY: 2863600 6361.0701 12247.0039 5070.4620 256.5879 -113633.4911 1490.7064 1.8467 0.0000 35321.8687 -52883.9454 309.4682 -88205.8141 -52698.6454 310.2296 -12067.3781 212.2029 455967.0387 -4.7596 -6.6254 SMD 2863700 -14.9076 -6.94329 -22.8772 0 0 -132.648 PRESSURE: 2863700 -11800.4 -298.171 292.797 -298.171 -11024.8 287.913 288.176 288.687 -12754.7 GPRESSURE: 2863700 606.911 -187.352 168.279 -232.398 708.456 126.45 384.047 -5.89531 -614.043 PRESSAVG: 2863700 573.061 -66.0626 151.854 -66.0626 569.797 67.3121 148.966 72.9173 -1153.79 GPRESSAVG: 2863700 570.319 -67.5799 162.843 -63.6343 573.793 55.8065 150.567 67.9648 -1160.28 ENERGY: 2863700 6386.7135 12239.8386 5084.4022 233.8785 -113294.7587 1126.0482 2.9824 0.0000 35405.9968 -52814.8985 310.2053 -88220.8953 -52623.2968 310.2632 -11859.9752 233.7746 456670.0476 -3.6443 -5.3889 SMD 2863800 -15.3824 -6.78786 -22.6846 0 0 -199.876 PRESSURE: 2863800 -11673.8 -252.46 481.213 -252.46 -11445.6 -8.59283 480.514 0.0324029 -13409.7 GPRESSURE: 2863800 484.188 -155.806 326.321 -190.112 437.369 -136.001 352.864 -74.2973 -1411.9 PRESSAVG: 2863800 703.919 -47.3961 144.926 -47.3961 540.918 109.718 143.675 115.019 -1299.34 GPRESSAVG: 2863800 705.389 -46.5579 145.109 -47.5102 540.49 123.965 149.545 114.665 -1293.5 ENERGY: 2863800 6399.2257 12286.4362 5054.6277 262.6347 -113553.3724 1426.8746 3.8225 0.0000 35352.6132 -52767.1378 309.7376 -88119.7510 -52587.7869 310.2776 -12176.3349 -163.4475 457212.5899 -18.1680 -15.8751 SMD 2863900 -15.2765 -6.65341 -23.0105 0 0 -87.0387 PRESSURE: 2863900 -11337.8 -328.636 195.547 -328.636 -11220.8 -36.1746 182.633 -37.7011 -13362.7 GPRESSURE: 2863900 862.752 -54.409 151.154 -80.5549 733.271 17.2737 193.004 -94.3994 -1348.65 PRESSAVG: 2863900 671.095 -66.1635 92.0123 -66.1635 606.358 38.0521 83.8458 41.99 -1341.19 GPRESSAVG: 2863900 667.366 -61.2642 96.9355 -63.3824 604.295 38.6933 62.4376 45.7612 -1337.97 ENERGY: 2863900 6480.9529 12403.8419 5027.5913 221.7399 -113375.9798 1330.2233 3.7328 0.0000 35149.1392 -52758.7585 307.9549 -87907.8977 -52579.2020 310.9095 -11973.7542 82.4573 458969.2169 -21.2463 -22.1032 SMD 2864000 -14.7422 -6.56744 -23.0611 0 0 -69.7803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2864000 -11311.2 -243.004 193.518 -243.004 -11288.2 2.82527 178.793 -1.36743 -13784.4 GPRESSURE: 2864000 779.626 -189.232 295.013 -92.4794 431.937 203.995 150.721 65.4355 -1352.23 PRESSAVG: 2864000 760.39 -102.164 90.7599 -102.164 582.438 22.7781 77.7849 19.8145 -1364.88 GPRESSAVG: 2864000 757.747 -115.017 83.434 -97.3196 574.303 28.3992 85.4848 5.85047 -1362.55 TIMING: 2864000 CPU: 36812.5, 0.0231265/step Wall: 36812.5, 0.0231265/step, 28.2336 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2864000 6384.7555 12299.5199 4981.2509 243.6443 -113397.9558 1450.3664 3.0018 0.0000 35333.1684 -52702.2486 309.5672 -88035.4170 -52513.8557 310.2847 -12127.9398 -46.8887 457916.3728 -7.3513 -10.1666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2864000 WRITING COORDINATES TO DCD FILE AT STEP 2864000 WRITING COORDINATES TO RESTART FILE AT STEP 2864000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2864000 FINISHED WRITING RESTART VELOCITIES SMD 2864100 -14.67 -6.67333 -23.1854 0 0 -26.9521 PRESSURE: 2864100 -11339.5 -166.268 -97.2504 -166.268 -11721.1 -110.758 -109.525 -114.761 -14229.2 GPRESSURE: 2864100 732.344 128.466 99.3673 -9.66463 354.254 -94.101 -149.157 -145.057 -1793.65 PRESSAVG: 2864100 740.054 -51.8274 23.9996 -51.8274 529.818 -4.66878 12.7027 -8.93173 -1350.68 GPRESSAVG: 2864100 750.621 -41.1454 33.4004 -65.5036 535.669 -12.8523 22.5704 -5.27975 -1361.89 ENERGY: 2864100 6509.9424 12378.7579 5063.6552 254.9364 -113550.6549 1354.0791 3.2880 0.0000 35309.8126 -52676.1832 309.3626 -87985.9958 -52493.4522 310.7108 -12429.9280 -235.6832 457429.0127 -26.9347 -25.2003 SMD 2864200 -14.5414 -6.42004 -23.5796 0 -0 109.636 PRESSURE: 2864200 -11110.2 -223.257 264.909 -223.257 -11615.6 495.254 249.508 488.247 -13595.9 GPRESSURE: 2864200 1065.54 -251.092 120.289 -102.983 440.778 372.01 -68.2151 350.061 -1381.29 PRESSAVG: 2864200 906.352 -123.414 98.9932 -123.414 546.305 119.296 85.0216 113.526 -1442.18 GPRESSAVG: 2864200 903.953 -124.023 88.0019 -114.437 551.18 116.952 76.154 117.641 -1438.3 ENERGY: 2864200 6395.5357 12201.5233 5012.6116 271.0780 -113946.0455 1620.3268 2.7851 0.0000 35587.7585 -52854.4264 311.7978 -88442.1849 -52671.2055 310.4671 -12107.2405 41.6736 456696.6812 3.4920 5.6110 SMD 2864300 -14.7022 -5.87732 -23.5189 0 -0 88.2027 PRESSURE: 2864300 -11404.6 -175.61 55.7323 -175.61 -11639.2 -55.0481 51.0213 -61.1596 -13877.1 GPRESSURE: 2864300 900.538 -80.7845 34.0195 -92.6826 92.0577 -91.1387 254.052 -41.9374 -1642.71 PRESSAVG: 2864300 871.245 -211.46 7.03037 -211.46 524.661 -23.1237 -7.54176 -31.5311 -1385.5 GPRESSAVG: 2864300 871.248 -219.966 8.3298 -217.061 523.789 -15.6495 -11.271 -44.7827 -1379.03 ENERGY: 2864300 6280.1660 12350.4541 5049.7691 248.0610 -113347.9040 1260.3370 1.6531 0.0000 35295.3852 -52862.0786 309.2362 -88157.4638 -52679.4113 310.0734 -12306.9715 -216.7043 456824.7438 3.4690 5.3352 SMD 2864400 -15.1469 -6.20406 -23.1233 0 0 -49.5886 PRESSURE: 2864400 -10430 -165.944 75.9687 -165.944 -11189.5 -81.8897 72.495 -88.7986 -13192.6 GPRESSURE: 2864400 1627.76 56.6548 119.283 -107.533 1117.36 -146.248 149.73 -61.9406 -871.516 PRESSAVG: 2864400 820.408 -169.395 60.0206 -169.395 478.861 -68.9689 57.0497 -75.7319 -1357.63 GPRESSAVG: 2864400 816.987 -160.055 58.0275 -173.347 482.201 -71.9104 69.2548 -63.0177 -1362.21 ENERGY: 2864400 6382.7104 12480.0406 5049.5064 251.5065 -113737.0957 1418.5781 1.3893 0.0000 35265.9232 -52887.4414 308.9781 -88153.3646 -52699.2725 309.8525 -11604.0208 624.5342 455381.2323 -19.4534 -21.0081 SMD 2864500 -15.0654 -6.73258 -22.7795 0 0 -169.35 PRESSURE: 2864500 -10904.8 113.153 -30.1339 113.153 -11880.1 -138.92 -26.9462 -142.635 -13275.9 GPRESSURE: 2864500 1063.38 -16.6821 -163.287 86.4103 479.599 -86.9612 27.3544 -353.501 -1197.83 PRESSAVG: 2864500 896.828 -31.2903 76.8649 -31.2903 480.696 -100.842 79.8994 -102.389 -1289.95 GPRESSAVG: 2864500 897.663 -39.5342 77.8639 -26.3873 477.172 -111.368 76.1476 -104.597 -1291.53 ENERGY: 2864500 6431.7324 12356.7861 5044.7949 232.7329 -113328.3753 1247.0752 1.2135 0.0000 35090.1151 -52923.9253 307.4378 -88014.0404 -52740.4521 309.4322 -12020.2546 115.0479 456511.8337 29.1908 27.7678 SMD 2864600 -14.6034 -6.05007 -23.0092 0 0 -89.9045 PRESSURE: 2864600 -11250.6 73.4098 25.9873 73.4098 -12549.1 -88.2066 30.6352 -89.3344 -13431.1 GPRESSURE: 2864600 683.303 -30.5098 60.0893 -20.0701 -165.947 250.419 -172.537 -283.777 -1212.46 PRESSAVG: 2864600 834.652 -86.0786 16.1711 -86.0786 356.52 -95.7939 19.6783 -99.092 -1144.83 GPRESSAVG: 2864600 827.748 -76.845 21.1497 -75.7864 366.512 -76.1678 14.1935 -107.809 -1147.41 ENERGY: 2864600 6438.4524 12290.6951 5034.5650 227.6995 -113118.3680 1072.4059 0.9818 0.0000 35131.4039 -52922.1644 307.7995 -88053.5683 -52735.8950 309.1410 -12410.2748 -231.7025 457566.5151 15.4485 15.6179 SMD 2864700 -14.8401 -5.93937 -23.2424 0 0 -9.25666 PRESSURE: 2864700 -11320.7 -238.389 307.023 -238.389 -11685.8 -437.65 305.304 -441.076 -13623.6 GPRESSURE: 2864700 802.642 -213.929 209.317 -332.16 505.166 -312.323 -6.32849 -291.416 -1312.44 PRESSAVG: 2864700 842.349 -39.4535 49.6943 -39.4535 477.29 -96.317 50.6684 -101.991 -1216.55 GPRESSAVG: 2864700 842.466 -47.201 41.2437 -47.2719 473.276 -100.516 48.6216 -91.3979 -1214.02 ENERGY: 2864700 6347.9761 12275.7318 5001.8878 233.9535 -113570.3448 1358.0993 0.4964 0.0000 35486.0449 -52866.1550 310.9067 -88352.1998 -52677.3406 308.9389 -12210.0191 -1.5455 456420.2559 34.3617 33.9074 SMD 2864800 -15.4937 -6.44027 -23.4734 0 -0 70.643 PRESSURE: 2864800 -11915.5 -365.902 20.6551 -365.902 -11902 -639.89 19.3156 -651.181 -13541.2 GPRESSURE: 2864800 387.235 -431.416 -192.6 -316.599 128.253 -149.006 53.6647 -335.511 -1616.01 PRESSAVG: 2864800 738.431 -94.7495 -27.0732 -94.7495 420.783 9.50599 -28.5757 6.78003 -1231.27 GPRESSAVG: 2864800 742.677 -99.2716 -25.364 -94.0479 411.52 4.64888 -11.3342 2.46529 -1232.16 ENERGY: 2864800 6378.3542 12377.6583 5055.7340 246.2465 -113322.9279 1133.7681 1.0119 0.0000 35288.1552 -52841.9997 309.1729 -88130.1549 -52662.1697 309.9476 -12452.8902 -366.8394 457806.2460 -24.0189 -25.9891 SMD 2864900 -15.8151 -6.49925 -23.7244 0 -0 157.505 PRESSURE: 2864900 -11587.2 -208.646 89.0543 -208.646 -11900.2 -320.652 81.2975 -335.41 -13399.8 GPRESSURE: 2864900 809.109 -189.741 -24.4745 -84.6492 253.893 -86.872 110.962 -191.981 -1215.01 PRESSAVG: 2864900 783.771 -83.5123 -63.2445 -83.5123 370.076 -1.52979 -67.2364 -15.4108 -1183.62 GPRESSAVG: 2864900 785.7 -69.0603 -54.2935 -78.1474 373.137 -4.3693 -79.2812 -17.6713 -1178.55 ENERGY: 2864900 6487.0390 12347.8745 5059.9540 250.7952 -113280.0493 1123.4746 1.7659 0.0000 35216.2321 -52792.9140 308.5427 -88009.1461 -52613.4824 309.5936 -12295.7415 -50.6691 457575.3832 -9.9245 -6.5704 SMD 2865000 -15.5452 -6.31642 -23.9054 0 -0 220.031 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2865000 -11736 -419.608 -220.799 -419.608 -11875 -416.079 -232.899 -428.733 -13384.2 GPRESSURE: 2865000 534.536 -225.054 -152.122 -197.405 204.23 -322.599 -91.7374 -69.2182 -1243.55 PRESSAVG: 2865000 807.03 -56.392 21.4834 -56.392 479.229 -209.502 10.3549 -223.434 -1273.43 GPRESSAVG: 2865000 806.517 -65.254 16.8012 -61.0241 476.284 -211.711 3.15039 -224.137 -1269.26 TIMING: 2865000 CPU: 36835.5, 0.023055/step Wall: 36835.5, 0.023055/step, 28.14 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2865000 6466.0523 12211.0985 5028.5790 226.7791 -113241.8658 1284.6529 2.1288 0.0000 35156.7225 -52865.8527 308.0213 -88022.5752 -52679.0292 309.3691 -12331.7394 -168.2596 457406.4908 4.2779 4.5134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2865000 WRITING COORDINATES TO DCD FILE AT STEP 2865000 WRITING COORDINATES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART VELOCITIES SMD 2865100 -14.8408 -6.13752 -23.9819 0 -0 246.265 PRESSURE: 2865100 -11416.6 -217.124 -420.83 -217.124 -11500.8 -495.134 -423.884 -508.668 -13171.5 GPRESSURE: 2865100 857.383 -164.205 -127.31 -133.511 494.655 -214.759 32.2786 -273.682 -1176.54 PRESSAVG: 2865100 728.748 -60.7574 -73.5205 -60.7574 442.401 -118.411 -79.0673 -133.702 -1179.12 GPRESSAVG: 2865100 726.338 -52.8872 -79.2518 -64.707 446.796 -118.281 -74.9702 -122.676 -1184.09 ENERGY: 2865100 6414.5508 12319.0988 5062.8176 226.8050 -113326.5096 1197.6140 2.3265 0.0000 35287.1539 -52816.1430 309.1641 -88103.2969 -52623.9807 309.3202 -12029.6298 58.4990 457166.2418 -2.6566 -3.6524 SMD 2865200 -14.9443 -6.65399 -23.526 0 -0 87.5494 PRESSURE: 2865200 -11118.4 -117.819 421.234 -117.819 -11398.4 -368.406 421.52 -390.041 -13068.7 GPRESSURE: 2865200 944.089 18.4668 454.682 -37.1822 767.692 -153.007 487.172 -34.9961 -974.685 PRESSAVG: 2865200 823.631 -18.9139 -29.3587 -18.9139 505.827 -140.973 -28.7256 -153.311 -1317.12 GPRESSAVG: 2865200 824.026 -14.788 -28.3443 -12.0544 507.017 -144.352 -24.1267 -150.562 -1313.59 ENERGY: 2865200 6458.6730 12245.5199 5098.0107 261.6606 -113538.4435 1347.7752 2.9861 0.0000 35344.9752 -52778.8427 309.6707 -88123.8179 -52595.0206 310.3496 -11861.8398 245.6985 456244.3097 4.1134 5.8176 SMD 2865300 -14.5286 -6.92929 -23.4531 0 -0 61.8724 PRESSURE: 2865300 -11431.9 -52.7979 -234.136 -52.7979 -12288.7 20.8488 -240.666 -10.337 -13636.3 GPRESSURE: 2865300 645.022 152.347 -152.107 93.6835 89.9657 170.616 -284.975 208.146 -1294.87 PRESSAVG: 2865300 817.771 39.3336 -76.5341 39.3336 400.368 -27.9428 -77.8879 -54.4808 -1276.47 GPRESSAVG: 2865300 818.166 25.3698 -71.434 37.9826 399.69 -19.8049 -81.06 -72.0092 -1281.15 ENERGY: 2865300 6451.8404 12215.1049 5088.2289 252.3322 -113613.4335 1453.7102 4.0641 0.0000 35392.9389 -52755.2139 310.0909 -88148.1528 -52576.2169 309.6717 -12452.2963 -186.6269 455627.9765 -19.4450 -21.0987 SMD 2865400 -14.037 -7.08824 -23.3382 0 -0 21.6041 PRESSURE: 2865400 -11490.6 -31.1916 -69.1773 -31.1916 -11440.3 152.162 -71.6093 124.04 -12766.3 GPRESSURE: 2865400 962.851 146.055 19.0775 15.5194 586.529 272.371 2.6161 -15.5262 -611.195 PRESSAVG: 2865400 718.946 21.3628 -11.6593 21.3628 427.104 51.1933 -14.668 23.0395 -1135.24 GPRESSAVG: 2865400 718.253 23.8596 -12.9078 11.4337 424.708 37.8176 -19.8978 31.411 -1136.99 ENERGY: 2865400 6441.2557 12243.1361 5060.9415 243.8228 -113552.7075 1424.3717 2.7515 0.0000 35419.7055 -52716.7228 310.3254 -88136.4282 -52533.3705 310.2112 -11899.0468 312.7283 455697.4800 3.6047 1.9918 SMD 2865500 -13.8905 -7.39211 -23.4752 0 -0 68.8495 PRESSURE: 2865500 -11302.2 -251.665 -324.085 -251.665 -11531.9 -189.731 -327.65 -213.172 -13270.4 GPRESSURE: 2865500 849.188 -212.351 -319.346 -265.274 435.218 -87.5476 -310.96 -7.98753 -1235.92 PRESSAVG: 2865500 756.267 -34.4237 36.0077 -34.4237 549.207 39.0805 34.1655 12.1714 -1306.59 GPRESSAVG: 2865500 753.068 -41.1319 39.534 -25.0178 549.166 55.8479 38.776 7.61366 -1307.72 ENERGY: 2865500 6449.2663 12217.0710 5073.7359 250.3601 -113206.6627 1105.0804 2.0765 0.0000 35323.2729 -52785.7996 309.4805 -88109.0725 -52597.1417 310.6027 -12034.8349 16.1614 455651.2417 -0.3737 -1.8301 SMD 2865600 -14.7357 -7.12087 -23.5124 0 -0 81.4438 PRESSURE: 2865600 -11635.7 228.899 93.0353 228.899 -11816.4 -57.984 95.4411 -79.9019 -13544.3 GPRESSURE: 2865600 357.365 288.398 49.9113 109.952 352.7 -20.1523 140.432 -0.823472 -1274.14 PRESSAVG: 2865600 704.9 51.5124 72.1231 51.5124 506.878 -76.3194 71.6531 -95.824 -1201.89 GPRESSAVG: 2865600 707.339 59.8607 64.2198 41.9834 507.317 -83.0424 82.767 -87.7776 -1191.59 ENERGY: 2865600 6528.6845 12156.2561 5101.4794 250.5892 -113665.3226 1423.2954 1.3257 0.0000 35263.6779 -52940.0143 308.9584 -88203.6923 -52753.9358 310.3746 -12332.1207 -188.0237 455824.4738 3.2976 7.6886 SMD 2865700 -14.8507 -7.22503 -23.4596 0 -0 62.7371 PRESSURE: 2865700 -11237.6 -274.989 251.003 -274.989 -11062.4 -436.639 249.022 -447.033 -13261.4 GPRESSURE: 2865700 796.291 10.2761 63.5269 -54.2214 875.881 -249.975 162.064 -244.963 -1324.93 PRESSAVG: 2865700 719.397 7.29089 29.577 7.29089 492.442 -17.0822 30.0297 -33.0223 -1206.55 GPRESSAVG: 2865700 722.557 -3.24762 36.3624 19.9643 498.373 -10.1019 22.2868 -32.4906 -1205.75 ENERGY: 2865700 6376.8133 12294.1700 5015.0015 250.3106 -113389.1125 1284.0856 0.6878 0.0000 35225.6654 -52942.3782 308.6254 -88168.0436 -52756.9794 310.0554 -11853.7967 115.7483 456094.7096 1.7631 5.0615 SMD 2865800 -14.2042 -7.04759 -23.3478 0 -0 23.5509 PRESSURE: 2865800 -11341.6 -110.86 -574.652 -110.86 -11646.5 -34.8513 -573.543 -37.8448 -13371.8 GPRESSURE: 2865800 685.743 -114.191 -511.112 -231.527 392.938 28.2049 -478.044 -115.92 -1347.91 PRESSAVG: 2865800 782.898 -115.871 -38.7013 -115.871 478.452 -77.9117 -39.0319 -84.9019 -1357.78 GPRESSAVG: 2865800 794.433 -114.357 -38.1764 -121.622 473.466 -86.4791 -36.9636 -81.6131 -1358.3 ENERGY: 2865800 6488.7433 12278.6331 5045.0745 270.0380 -113551.8517 1262.2286 0.4012 0.0000 35375.8382 -52830.8949 309.9411 -88206.7330 -52641.8983 310.1787 -12119.9615 -89.7426 456314.0534 -32.1436 -30.1339 SMD 2865900 -14.0779 -7.26779 -23.2706 0 0 -3.629 PRESSURE: 2865900 -11471.9 105.746 109.456 105.746 -12451.4 -97.9248 108.539 -106.687 -13946 GPRESSURE: 2865900 873.771 -158.502 134.124 -133.044 192.773 25.5417 184.769 -61.191 -1452.17 PRESSAVG: 2865900 861.784 -93.882 91.0947 -93.882 464.429 29.1632 90.7009 20.6532 -1338.22 GPRESSAVG: 2865900 853.489 -87.351 91.8575 -104.628 475.175 31.9976 87.4824 13.1906 -1340.8 ENERGY: 2865900 6542.6633 12195.3024 5023.6033 241.3370 -113589.8919 1286.0366 0.6169 0.0000 35445.7979 -52854.5344 310.5540 -88300.3323 -52668.3342 310.8118 -12623.0740 -128.5430 456036.0727 -4.0019 -4.0442 SMD 2866000 -14.2723 -6.96765 -23.1104 0 0 -59.614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2866000 -11837.5 -264.89 -170.786 -264.89 -11228.1 33.1533 -167.718 29.0528 -13685.5 GPRESSURE: 2866000 735.22 -263.371 79.9767 -233.988 852.637 97.4676 21.062 80.7048 -1426.12 PRESSAVG: 2866000 753.713 -3.14666 -60.2389 -3.14666 502.867 37.6174 -58.3657 27.7035 -1310.52 GPRESSAVG: 2866000 755.543 -3.66269 -69.3144 18.1046 498.471 37.9752 -50.0275 24.8818 -1319.72 TIMING: 2866000 CPU: 36858.5, 0.0229755/step Wall: 36858.5, 0.0229755/step, 28.0365 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2866000 6554.8030 12369.2759 5067.3586 277.4416 -113364.3721 1094.4135 0.3252 0.0000 35240.9616 -52759.7927 308.7594 -88000.7543 -52579.0483 310.1343 -12250.3584 53.9106 455901.7295 -17.9799 -21.9009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2866000 WRITING COORDINATES TO DCD FILE AT STEP 2866000 WRITING COORDINATES TO RESTART FILE AT STEP 2866000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2866000 FINISHED WRITING RESTART VELOCITIES SMD 2866100 -14.4633 -7.11211 -23.3659 0 -0 28.7925 PRESSURE: 2866100 -11485 50.1879 70.7053 50.1879 -12066.7 -382.541 71.9763 -388.499 -13461.1 GPRESSURE: 2866100 660.585 -140.392 150.081 69.5192 419.102 -211.991 137.288 -367.023 -1029.39 PRESSAVG: 2866100 768.942 -82.4063 71.6149 -82.4063 487.813 41.258 75.7237 39.3531 -1130.45 GPRESSAVG: 2866100 769.068 -82.8422 65.7049 -91.5018 480.875 51.1877 72.1413 46.0643 -1126.25 ENERGY: 2866100 6470.1414 12279.2646 5105.6941 255.6653 -113423.0741 1148.1469 0.2571 0.0000 35209.4674 -52954.4372 308.4835 -88163.9046 -52770.6235 309.4500 -12337.5873 16.7642 455887.9695 42.1015 41.2310 SMD 2866200 -14.9559 -7.16302 -23.3356 0 -0 17.9311 PRESSURE: 2866200 -11506.1 -256.114 -47.6851 -256.114 -11444.3 -358.185 -52.3483 -358.917 -13764.1 GPRESSURE: 2866200 823.768 -88.812 256.892 -102.759 864.325 -371.669 -59.8066 -181.873 -1121.97 PRESSAVG: 2866200 716.766 -140.642 67.6767 -140.642 509.721 46.5491 66.8151 38.6445 -1214.97 GPRESSAVG: 2866200 706.921 -141.195 80.2135 -145.051 511.072 39.1476 57.8064 44.7511 -1207.85 ENERGY: 2866200 6497.1001 12207.2006 5061.7623 252.4960 -113664.2460 1308.5134 0.4888 0.0000 35399.7850 -52936.8997 310.1509 -88336.6848 -52752.4213 310.6045 -12238.1293 188.7077 454806.2687 3.8376 3.3809 SMD 2866300 -15.3477 -6.96507 -23.8194 0 -0 185.634 PRESSURE: 2866300 -11302.7 10.3477 40.6701 10.3477 -11104 -117.796 32.2717 -129.096 -13373.4 GPRESSURE: 2866300 963.644 39.7526 130.843 98.3124 659.318 67.5835 -47.5565 88.2768 -1085.27 PRESSAVG: 2866300 759.224 -25.958 86.3105 -25.958 420.431 155.671 81.5372 152.509 -1148.12 GPRESSAVG: 2866300 762.492 -24.8882 93.2626 -24.2784 411.625 155.044 80.4154 136.09 -1155.79 ENERGY: 2866300 6326.1383 12281.4422 5113.2003 232.7130 -113629.9536 1264.4152 1.2533 0.0000 35459.2287 -52951.5626 310.6717 -88410.7913 -52759.9811 309.9838 -11926.6870 179.2307 454720.4343 10.5129 6.1082 SMD 2866400 -15.2907 -6.42222 -23.5177 0 -0 80.5064 PRESSURE: 2866400 -11188.7 175.328 127.63 175.328 -11861.4 -181.308 114.673 -184.754 -13168.3 GPRESSURE: 2866400 1016.31 27.197 -103.384 -47.6915 392.374 33.9593 -114.171 97.3463 -1190.8 PRESSAVG: 2866400 801.993 -138.642 -9.62227 -138.642 441.585 -10.9636 -20.8341 -15.673 -1244.96 GPRESSAVG: 2866400 806.239 -132.994 -21.851 -137.249 444.305 -19.8988 -11.2865 -7.40135 -1235.66 ENERGY: 2866400 6423.3792 12230.2776 5086.3052 256.5016 -113787.6609 1377.8598 1.1689 0.0000 35378.9215 -53033.2473 309.9681 -88412.1688 -52842.5547 310.2510 -12072.7873 72.6291 454156.6066 -0.4597 4.9599 SMD 2866500 -15.2931 -6.4058 -22.9324 0 0 -123.189 PRESSURE: 2866500 -11504.9 -137.361 -174.691 -137.361 -12093 69.5294 -178.701 75.5404 -13201.7 GPRESSURE: 2866500 590.49 -199.732 -142.994 -99.5213 31.3841 200.873 -124.741 147.609 -1048.37 PRESSAVG: 2866500 695.923 25.1551 30.4685 25.1551 467.062 29.5443 20.6892 30.5394 -1178.39 GPRESSAVG: 2866500 700.071 21.0703 32.8411 24.9544 475.548 32.633 2.65142 27.3478 -1183.23 ENERGY: 2866500 6435.8965 12300.0050 5081.2532 255.8415 -113438.1373 1179.4752 1.1995 0.0000 35130.9284 -53053.5378 307.7953 -88184.4663 -52874.4597 309.5622 -12266.5296 -142.1668 455303.7543 -5.1343 -2.5366 SMD 2866600 -15.2249 -6.81748 -23.1643 0 0 -42.973 PRESSURE: 2866600 -11545 -191.872 -90.063 -191.872 -11539.2 141.404 -93.0235 137.876 -13837.6 GPRESSURE: 2866600 622.175 -170.412 -175.122 -18.6226 632.726 153.603 -151.441 204.424 -1366.03 PRESSAVG: 2866600 689.643 27.5702 -0.0130344 27.5702 412.357 46.5228 -2.10728 46.287 -1145.44 GPRESSAVG: 2866600 679.203 20.0543 2.21892 21.955 410.713 51.0289 13.2867 47.3135 -1141.68 ENERGY: 2866600 6353.2462 12361.4622 5065.8099 272.1126 -113460.3021 1077.3642 1.0033 0.0000 35175.4870 -53153.8166 308.1857 -88329.3035 -52964.9136 308.9143 -12307.2432 -37.0426 455843.1575 -14.4800 -17.2531 SMD 2866700 -15.079 -6.8358 -23.619 0 -0 114.625 PRESSURE: 2866700 -12488.6 -321.463 196.838 -321.463 -11990.7 105.045 190.732 101.59 -13406.3 GPRESSURE: 2866700 -2.23463 -5.62703 219.204 -58.9237 357.163 128.392 163.95 156.612 -1009.07 PRESSAVG: 2866700 669.098 11.0442 4.5555 11.0442 476.184 -24.8075 -2.43833 -27.4772 -1092.22 GPRESSAVG: 2866700 681.292 15.1431 2.32104 23.5306 476.571 -26.9311 -5.13204 -11.0323 -1096.04 ENERGY: 2866700 6460.0226 12155.8400 5006.2782 247.9094 -113547.1769 1225.9165 2.2472 0.0000 35310.9027 -53138.0604 309.3722 -88448.9631 -52947.4509 309.1510 -12628.5073 -218.0482 455904.3926 17.6883 20.6077 SMD 2866800 -15.0709 -6.40418 -23.6712 0 -0 132.436 PRESSURE: 2866800 -11492.9 -325.649 75.0749 -325.649 -11615.5 -47.7497 70.3541 -47.1113 -12837.8 GPRESSURE: 2866800 849.751 76.431 164.959 -45.0189 524.818 6.87481 163.277 -104.416 -669.202 PRESSAVG: 2866800 690.377 -23.6593 4.91439 -23.6593 452.419 30.3225 1.91684 27.4826 -1141.94 GPRESSAVG: 2866800 679.48 -19.0904 10.1197 -24.226 451.253 40.793 1.20683 16.4923 -1142.28 ENERGY: 2866800 6352.7348 12317.2826 5033.4648 269.4964 -113855.6327 1475.1825 2.0335 0.0000 35306.1580 -53099.2801 309.3306 -88405.4381 -52913.7956 309.4843 -11982.0759 235.1221 455177.2603 0.2851 -3.8496 SMD 2866900 -15.1838 -6.56889 -23.3896 0 -0 34.2435 PRESSURE: 2866900 -11461.6 103.011 230.634 103.011 -12587.6 -140.247 233.964 -140.211 -14186.9 GPRESSURE: 2866900 698.832 251.579 240.358 73.5799 -18.5126 99.0621 191.138 -135.625 -1717.69 PRESSAVG: 2866900 832.13 35.9445 48.6437 35.9445 388.609 64.6942 47.0183 65.9247 -1211.61 GPRESSAVG: 2866900 834.213 25.7817 47.4325 29.7568 391.613 49.0435 52.9694 56.1283 -1210.26 ENERGY: 2866900 6483.0794 12346.0425 5055.8497 267.5479 -113838.0554 1309.9521 2.2669 0.0000 35238.3741 -53134.9428 308.7367 -88373.3169 -52953.7690 309.6075 -12745.3607 -345.7917 455130.2128 3.0441 5.1899 SMD 2867000 -15.0582 -6.30741 -23.2624 0 0 -10.2881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2867000 -11852 435.607 58.3197 435.607 -12621.1 -34.8877 61.1818 -34.3381 -13913.4 GPRESSURE: 2867000 178.468 174.197 127.303 276.441 -212.062 47.5905 226.592 24.5701 -1947.16 PRESSAVG: 2867000 790.102 79.8162 -52.3152 79.8162 364.678 30.7634 -48.7903 33.8692 -1043.79 GPRESSAVG: 2867000 791.4 75.9143 -52.2356 87.0263 368.835 33.7589 -52.3143 38.8249 -1051.61 TIMING: 2867000 CPU: 36881.6, 0.023069/step Wall: 36881.6, 0.023069/step, 28.1442 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2867000 6544.6513 12274.3824 5004.4554 248.2939 -113128.5751 866.2204 1.4158 0.0000 35167.7146 -53021.4412 308.1176 -88189.1558 -52836.6484 309.5238 -12795.4836 -660.2506 456561.6478 36.9962 36.2074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2867000 WRITING COORDINATES TO DCD FILE AT STEP 2867000 WRITING COORDINATES TO RESTART FILE AT STEP 2867000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2867000 FINISHED WRITING RESTART VELOCITIES SMD 2867100 -15.1258 -6.20974 -23.263 0 0 -10.4271 PRESSURE: 2867100 -11277.6 307.081 45.3397 307.081 -11659.1 96.0305 46.4016 102.551 -12935.2 GPRESSURE: 2867100 965.806 124.417 179.772 -4.68788 551.554 23.293 48.3423 -114.136 -856.665 PRESSAVG: 2867100 669.211 19.8759 17.4328 19.8759 491.137 -18.6531 18.2245 -14.4017 -1152.39 GPRESSAVG: 2867100 667.676 23.8277 18.1754 15.2938 486.713 -16.5229 10.9403 -15.3137 -1143.88 ENERGY: 2867100 6397.7018 12275.6219 5100.3783 244.6905 -113691.8067 1385.9346 0.7057 0.0000 35220.8550 -53065.9188 308.5832 -88286.7738 -52881.8344 309.9739 -11957.2992 220.2318 455788.5820 2.6521 3.5014 SMD 2867200 -15.1977 -6.62989 -23.043 0 0 -87.1976 PRESSURE: 2867200 -11232 99.6332 121.609 99.6332 -11370.5 317.487 118.168 326.585 -12979.2 GPRESSURE: 2867200 1052.18 -162.208 6.27536 -253.358 822.603 360.444 98.7697 420.715 -739.803 PRESSAVG: 2867200 743.948 -18.4956 43.9193 -18.4956 382.908 130.82 43.49 140.778 -1185.64 GPRESSAVG: 2867200 750.628 -14.9023 38.8569 -26.1201 381.359 135.638 42.8364 136.793 -1184.95 ENERGY: 2867200 6281.8092 12302.6330 5094.4180 245.6581 -113645.5276 1392.9140 0.6557 0.0000 35275.8027 -53051.6369 309.0646 -88327.4396 -52864.9077 309.3972 -11860.5421 378.3266 456097.5075 -19.5944 -17.6530 LDB: ============= START OF LOAD BALANCING ============== 36893.9 LDB: ============== END OF LOAD BALANCING =============== 36893.9 SMD 2867300 -14.8119 -6.39395 -23.0039 0 0 -101.143 PRESSURE: 2867300 -11496.7 271.553 -56.3518 271.553 -12359.6 287.229 -57.1595 297.785 -13170.8 GPRESSURE: 2867300 906.368 82.6452 -93.3163 -26.3464 -160.902 463.365 22.9431 298.672 -1253.23 PRESSAVG: 2867300 769.066 37.6041 18.7734 37.6041 379.391 215.922 17.3733 226.935 -1224.3 GPRESSAVG: 2867300 764.434 33.2171 19.5755 49.5827 379.821 213.034 18.6335 234.056 -1228.58 ENERGY: 2867300 6388.9773 12083.2440 5022.8672 262.0492 -113693.4110 1403.1001 0.7263 0.0000 35535.6273 -52996.8196 311.3411 -88532.4469 -52808.8407 309.7096 -12342.3738 -169.2554 454771.6819 -25.2821 -28.1095 LDB: ============= START OF LOAD BALANCING ============== 36896.2 LDB: TIME 36896.2 LOAD: AVG 1.50357 MAX 1.5577 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22213 LDB: TIME 36896.2 LOAD: AVG 1.50357 MAX 1.5577 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22213 LDB: ============== END OF LOAD BALANCING =============== 36896.2 SMD 2867400 -14.7805 -6.48792 -23.1943 0 0 -35.3373 PRESSURE: 2867400 -11704.1 208.188 -3.57936 208.188 -12047.9 -107.494 -10.1777 -103.121 -12974 GPRESSURE: 2867400 662.931 272.867 52.5534 60.2748 289.465 -65.1158 178.798 -70.9285 -788.062 PRESSAVG: 2867400 752.135 3.0222 61.1535 3.0222 345.952 93.9358 55.2957 102.287 -1050.53 GPRESSAVG: 2867400 749.664 11.1823 58.8702 -1.36127 343.429 97.7341 60.5135 92.5113 -1050.06 ENERGY: 2867400 6414.1012 12322.8559 5069.6965 260.5516 -113664.2838 1323.4744 0.9842 0.0000 35354.2320 -52918.3880 309.7518 -88272.6200 -52733.1416 310.6741 -12242.0089 54.7780 454362.3937 15.8525 14.3429 SMD 2867500 -15.3695 -6.56233 -23.0106 0 0 -99.4902 PRESSURE: 2867500 -12087 192.235 -59.5945 192.235 -11899.2 74.3441 -61.4771 70.9808 -12626.4 GPRESSURE: 2867500 357.588 143.275 -102.585 71.7538 488.465 201.186 -185.758 124.784 -560.717 PRESSAVG: 2867500 647.38 -4.43615 -54.1119 -4.43615 298.671 38.4304 -60.1724 40.9185 -1026.9 GPRESSAVG: 2867500 651.719 -4.17383 -55.0254 -15.9554 303.655 40.0496 -56.4103 50.6531 -1033.95 ENERGY: 2867500 6498.3781 12263.5193 5016.1086 259.5667 -113575.4283 1410.9824 1.3612 0.0000 35252.7168 -52872.7952 308.8624 -88125.5120 -52687.8017 310.5033 -12204.1933 95.1123 455409.9847 -26.9511 -26.1920 SMD 2867600 -15.8672 -6.4823 -23.2826 0 0 -5.3529 PRESSURE: 2867600 -12083 189.865 152.023 189.865 -12426 300.093 145.844 298.495 -13484.6 GPRESSURE: 2867600 442.059 -107.586 -61.716 12.9512 -193.833 70.1995 62.6951 165.187 -1464.58 PRESSAVG: 2867600 605.453 15.5461 5.13925 15.5461 410.126 54.9519 3.34387 53.2939 -1031.91 GPRESSAVG: 2867600 604.989 4.30376 10.3587 32.0261 411.228 47.9766 -11.2606 54.4403 -1028.23 ENERGY: 2867600 6637.5169 12316.6557 5066.1277 254.6150 -113323.9579 1142.0408 1.2876 0.0000 35025.6395 -52880.0747 306.8729 -87905.7142 -52703.0012 309.8186 -12664.5343 -405.4500 455948.2442 -5.4430 -4.0038 SMD 2867700 -15.9149 -6.32505 -23.0681 0 0 -80.2157 PRESSURE: 2867700 -11642.7 154.271 276.359 154.271 -12296.9 -108.699 275.224 -113.619 -12828.4 GPRESSURE: 2867700 946.919 173.585 237.218 55.3519 380.432 -22.7216 122.939 -70.0662 -885.529 PRESSAVG: 2867700 584.251 98.0164 -1.54988 98.0164 392.9 -65.8177 -5.82648 -68.4358 -995.61 GPRESSAVG: 2867700 579.68 101.389 -1.14077 81.6984 381.938 -62.6183 4.17409 -71.6834 -990.224 ENERGY: 2867700 6464.8796 12224.6470 5104.1291 253.0068 -113407.9956 1218.9061 0.8432 0.0000 35192.8935 -52948.6902 308.3382 -88141.5838 -52758.6539 309.9708 -12255.9879 147.2742 455558.9528 -6.1530 -9.5352 SMD 2867800 -15.9355 -6.23114 -22.6685 0 0 -219.393 PRESSURE: 2867800 -11764 91.494 -170.681 91.494 -11699.2 -99.9396 -172.335 -98.7128 -12791.2 GPRESSURE: 2867800 619.494 87.0515 -46.3939 -172.874 552.436 70.2736 -205.825 203.472 -819.67 PRESSAVG: 2867800 587.422 -17.2315 -90.5813 -17.2315 446.619 -21.6461 -90.5991 -23.0351 -1048.49 GPRESSAVG: 2867800 589.343 -13.6714 -90.0502 -13.0134 447.356 -23.2519 -96.5246 -23.5541 -1056.94 ENERGY: 2867800 6448.0969 12298.3735 5103.1605 253.5932 -113632.2111 1306.6331 0.6573 0.0000 35338.2281 -52883.4686 309.6116 -88221.6967 -52693.9238 309.5850 -12084.7896 117.4198 454968.1950 -4.8154 -6.7455 SMD 2867900 -15.0311 -6.00167 -23.0421 0 0 -89.932 PRESSURE: 2867900 -11109.3 429.531 -48.3982 429.531 -11423.2 -210.635 -51.8868 -210.099 -12968.7 GPRESSURE: 2867900 749.745 228.461 80.8154 129.519 738.023 -115.237 -12.2892 28.3591 -897.732 PRESSAVG: 2867900 578.488 -11.1511 -68.5011 -11.1511 487.319 -69.836 -69.0663 -71.4284 -1018.15 GPRESSAVG: 2867900 572.097 -2.85476 -70.6662 -12.7407 488.582 -65.9732 -68.4401 -76.2902 -1011.97 ENERGY: 2867900 6452.4201 12184.0060 5111.0725 272.8442 -113451.7085 1345.0057 0.7993 0.0000 35230.0083 -52855.5524 308.6634 -88085.5607 -52672.4947 309.5599 -11833.7378 196.6787 455303.3892 15.8842 16.2372 SMD 2868000 -15.3594 -6.50213 -23.3447 0 -0 14.8176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2868000 -11519.2 -154.527 -490.55 -154.527 -11778.7 -82.8529 -490.546 -83.8841 -13324.4 GPRESSURE: 2868000 532.916 -68.8959 -509.217 -28.1235 269.455 -54.0157 -506.912 46.3875 -1164.93 PRESSAVG: 2868000 549.69 60.3922 -57.8384 60.3922 427.067 -48.2728 -56.65 -48.8718 -1031.64 GPRESSAVG: 2868000 551.625 50.6881 -58.8746 70.342 428.047 -55.204 -46.9261 -42.2271 -1032.94 TIMING: 2868000 CPU: 36904.7, 0.0230933/step Wall: 36904.7, 0.0230933/step, 28.1674 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2868000 6450.8961 12177.1832 5053.0431 250.1335 -113387.5524 1218.3729 0.6817 0.0000 35286.3603 -52950.8815 309.1571 -88237.2419 -52771.8824 309.3880 -12207.4485 -120.8524 456319.2900 -18.2934 -17.7542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2868000 WRITING COORDINATES TO DCD FILE AT STEP 2868000 WRITING COORDINATES TO RESTART FILE AT STEP 2868000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2868000 FINISHED WRITING RESTART VELOCITIES SMD 2868100 -14.9795 -6.38037 -23.3529 0 -0 17.3341 PRESSURE: 2868100 -11525.6 -154.345 -101.455 -154.345 -11485 -49.4242 -97.1042 -58.0589 -12632.5 GPRESSURE: 2868100 787.131 -81.2567 -113.765 -1.53035 762.519 -41.3774 -224.695 66.316 -685.157 PRESSAVG: 2868100 458.279 -24.5297 -87.639 -24.5297 437.317 -28.5675 -84.3321 -32.9519 -988.56 GPRESSAVG: 2868100 463.75 -20.555 -97.9156 -21.9288 451.954 -30.4863 -81.0044 -27.3611 -994.289 ENERGY: 2868100 6402.4319 12230.6454 5001.1646 249.8765 -113665.8478 1404.8836 1.2613 0.0000 35400.9538 -52974.6307 310.1611 -88375.5845 -52792.3252 309.5603 -11881.0195 288.1642 456524.2494 -30.9882 -26.1950 SMD 2868200 -14.9198 -5.99151 -22.4895 0 0 -282.94 PRESSURE: 2868200 -12102.9 -479.148 347.179 -479.148 -11769.6 135.421 361.804 129.488 -13107.3 GPRESSURE: 2868200 314.367 -322.702 172.691 -296.667 373.256 -39.0598 232.014 -74.6945 -1189 PRESSAVG: 2868200 561.716 -98.5952 -29.6287 -98.5952 525.146 115.065 -20.0686 105.11 -1035.65 GPRESSAVG: 2868200 567.547 -99.0476 -20.8772 -106.856 515.448 117.391 -34.613 98.6356 -1025.75 ENERGY: 2868200 6339.5266 12190.5244 5064.2398 256.7192 -113452.8081 1266.0122 0.9493 0.0000 35428.6081 -52906.2285 310.4034 -88334.8366 -52715.9945 309.8040 -12326.5937 -167.1247 457490.6749 17.0708 19.0816 SMD 2868300 -14.9029 -6.17611 -22.5918 0 0 -247.775 PRESSURE: 2868300 -12528.1 -507.52 -212.958 -507.52 -12640.7 161.576 -211.008 156.393 -13309 GPRESSURE: 2868300 233.953 -278.878 -185.898 -295.074 84.914 0.978771 -230.934 35.1625 -1037.59 PRESSAVG: 2868300 583.923 -8.94907 -10.0638 -8.94907 258.493 45.2254 -2.14785 38.734 -1019.57 GPRESSAVG: 2868300 587.411 -15.5953 -4.90092 1.2641 253.516 48.3772 11.5739 34.1921 -1017.18 ENERGY: 2868300 6396.2910 12249.7971 5050.5240 237.0983 -113550.6139 1340.4133 0.2802 0.0000 35482.3839 -52793.8261 310.8746 -88276.2100 -52609.2355 310.1910 -12825.9169 -239.5759 457066.5323 -59.0523 -58.7507 SMD 2868400 -15.2048 -5.97367 -22.81 0 0 -172.291 PRESSURE: 2868400 -11717 -138.338 138.434 -138.338 -11898.7 -49.5526 128.829 -52.5305 -13069 GPRESSURE: 2868400 780.168 -261.292 104.809 -208.436 592.293 -186.924 120.047 -181.661 -549.338 PRESSAVG: 2868400 605.617 -58.0476 82.8145 -58.0476 370.588 12.2944 78.53 9.6541 -896.055 GPRESSAVG: 2868400 600.326 -50.0436 82.5676 -69.7774 369.246 21.6868 67.5495 4.27201 -894.409 ENERGY: 2868400 6385.1329 12217.0687 5055.1053 224.3307 -113695.8610 1550.2774 0.8918 0.0000 35490.9435 -52772.1105 310.9496 -88263.0540 -52584.9491 310.4462 -12228.2267 274.3742 456513.4098 26.7166 25.0540 SMD 2868500 -15.663 -5.5604 -23.5587 0 -0 87.4327 PRESSURE: 2868500 -11511.6 105.209 8.13573 105.209 -12203.5 465.115 -8.56553 460.584 -12744.5 GPRESSURE: 2868500 762.461 0.219443 -68.3769 57.9768 118.345 227.517 121.574 230.672 -740.515 PRESSAVG: 2868500 672.57 5.34727 4.5505 5.34727 184.301 41.3966 -7.67225 40.2538 -862.939 GPRESSAVG: 2868500 670.45 -3.78379 6.12864 2.46471 185.338 32.1232 -17.351 49.5102 -874.881 ENERGY: 2868500 6476.9713 12409.7260 5060.7312 250.1326 -113754.3112 1478.5694 1.3754 0.0000 35342.6461 -52734.1593 309.6503 -88076.8054 -52553.7604 310.9139 -12153.2345 46.7638 456724.5218 -2.0229 -6.3645 SMD 2868600 -15.4756 -5.84425 -23.5837 0 -0 95.7754 PRESSURE: 2868600 -11972.3 62.1838 -308.057 62.1838 -11260.4 353.512 -318.91 351.293 -13158.4 GPRESSURE: 2868600 573.93 213.661 -357.386 230.642 986.963 111.796 -159.442 35.5429 -642.62 PRESSAVG: 2868600 638.306 -45.3475 -16.7298 -45.3475 339.344 176.823 -30.9564 171.487 -1014.98 GPRESSAVG: 2868600 634.062 -40.2365 -28.9351 -44.2412 344.553 186.918 -6.97628 160.206 -1015.1 ENERGY: 2868600 6474.6586 12244.0662 5011.3084 244.9590 -113876.5999 1568.8970 1.0850 0.0000 35524.2289 -52807.3967 311.2412 -88331.6256 -52622.7972 310.9834 -12130.3714 306.0912 456391.6462 -12.4432 -12.1624 SMD 2868700 -15.4629 -6.36514 -23.8823 0 -0 199.174 PRESSURE: 2868700 -11956.6 -99.5807 -225.09 -99.5807 -11701.7 -42.1392 -232.35 -53.0783 -13014.4 GPRESSURE: 2868700 392.219 -157.403 -109.37 -62.8118 345.425 -50.139 -259.611 88.676 -810.271 PRESSAVG: 2868700 497.75 8.99875 28.5103 8.99875 486.217 17.127 20.9394 7.85989 -917.818 GPRESSAVG: 2868700 495.12 13.9528 50.041 10.5839 479.651 14.1901 4.11109 14.8929 -914.278 ENERGY: 2868700 6361.8307 12304.8861 4998.0699 251.6590 -113453.4188 1158.0111 0.7098 0.0000 35665.8484 -52712.4038 312.4820 -88378.2521 -52522.2024 310.7553 -12224.2420 -24.2092 457768.1869 22.0493 20.1644 SMD 2868800 -15.1753 -6.54461 -23.6666 0 -0 123.873 PRESSURE: 2868800 -11394.9 56.8976 -433.876 56.8976 -11854.8 211.838 -442.081 203.294 -12500.2 GPRESSURE: 2868800 657.55 31.7237 -366.483 -54.2322 442.931 132.822 -200.182 209.949 -683.375 PRESSAVG: 2868800 538.421 20.1932 27.0779 20.1932 431.891 45.5693 17.461 34.604 -959.721 GPRESSAVG: 2868800 535.9 20.8838 7.06801 26.7074 435.736 39.1108 15.2724 33.888 -965.036 ENERGY: 2868800 6361.0540 12322.4948 5058.2626 272.5203 -113875.5737 1669.5836 0.4126 0.0000 35410.1240 -52781.1219 310.2415 -88191.2459 -52590.2443 310.1443 -11916.6002 139.0354 456947.2382 3.5306 2.2002 SMD 2868900 -14.9789 -6.45759 -23.1452 0 0 -57.6005 PRESSURE: 2868900 -11215 -235.109 -400.006 -235.109 -12175.2 160.432 -407.937 153.55 -12982.6 GPRESSURE: 2868900 832.233 -166.021 -119.57 -123.83 234.958 94.2424 -5.38204 247.01 -969.884 PRESSAVG: 2868900 616.069 -53.5144 -10.7081 -53.5144 268.781 25.0508 -16.742 16.454 -855.97 GPRESSAVG: 2868900 618.565 -51.2017 4.48539 -59.5749 269.693 31.9076 -10.6213 22.4814 -848.919 ENERGY: 2868900 6390.4237 12217.9934 5075.9079 264.6631 -113458.5965 1270.8531 0.9193 0.0000 35400.4894 -52837.3467 310.1571 -88237.8362 -52649.5028 310.5626 -12124.2531 32.4356 457832.5474 9.6268 13.1130 SMD 2869000 -15.3027 -6.38324 -22.6126 0 0 -242.983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2869000 -11543.2 -323.896 25.4133 -323.896 -11972.7 103.409 15.6545 96.2474 -12743.5 GPRESSURE: 2869000 426.11 -245.792 -9.04061 -237.201 464.332 93.6498 71.589 64.3135 -752.651 PRESSAVG: 2869000 633.392 -92.849 -11.8811 -92.849 349.597 86.2684 -19.378 81.9908 -981.824 GPRESSAVG: 2869000 635.597 -106.969 -14.975 -82.0876 355.385 73.0046 -13.4284 79.9522 -986.232 TIMING: 2869000 CPU: 36927.7, 0.0230044/step Wall: 36927.7, 0.0230044/step, 28.0526 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2869000 6435.1875 12237.6444 5100.9526 242.7735 -113694.8932 1504.6924 2.0356 0.0000 35387.4111 -52784.1962 310.0425 -88171.6073 -52599.2088 309.6797 -12086.4480 45.9303 457496.8434 0.3882 1.5831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2869000 WRITING COORDINATES TO DCD FILE AT STEP 2869000 WRITING COORDINATES TO RESTART FILE AT STEP 2869000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2869000 FINISHED WRITING RESTART VELOCITIES SMD 2869100 -15.078 -6.34237 -23.1125 0 0 -69.6675 PRESSURE: 2869100 -11782 -413.973 -253.474 -413.973 -11938.2 227.848 -266.048 227.151 -13197.7 GPRESSURE: 2869100 528.585 -217.588 -267.546 -132.428 262.629 12.1371 -122.831 306.678 -941.28 PRESSAVG: 2869100 508.008 -123.99 -44.3076 -123.99 417.86 103.948 -55.0944 96.0895 -881.232 GPRESSAVG: 2869100 505.458 -117.974 -50.3263 -131.324 416.291 99.9858 -64.9229 97.1827 -875.503 ENERGY: 2869100 6363.0901 12201.3374 5062.5605 252.0469 -113316.2845 1392.7361 2.0639 0.0000 35330.9915 -52711.4580 309.5482 -88042.4495 -52522.2653 309.8929 -12305.9816 -50.0223 458743.3301 14.8785 15.4154 SMD 2869200 -14.622 -6.57172 -23.2066 0 0 -37.3231 PRESSURE: 2869200 -11763.2 -524.009 -187.121 -524.009 -11417.4 89.0725 -198.54 87.9073 -13199.1 GPRESSURE: 2869200 378.599 -174.569 -171.723 -122.492 459.589 96.1854 -175.163 43.883 -754.984 PRESSAVG: 2869200 513.908 -57.3037 -145.911 -57.3037 381.355 64.3843 -158.765 64.8739 -882.525 GPRESSAVG: 2869200 521.48 -54.6657 -149.672 -46.8569 379.257 69.7361 -151.93 57.7289 -893.858 ENERGY: 2869200 6423.7928 12351.8302 5063.2489 252.9653 -113378.5996 1435.3367 1.3447 0.0000 35240.3746 -52609.7063 308.7542 -87850.0808 -52428.8500 309.8832 -12126.5682 27.7347 457839.9584 4.2458 2.2930 SMD 2869300 -14.9414 -6.90674 -22.9601 0 0 -123.285 PRESSURE: 2869300 -11521.6 -189.604 202.794 -189.604 -11887.5 444.963 197.543 433.77 -13408.9 GPRESSURE: 2869300 462.22 -112.789 173.609 -4.51075 422.529 250.602 27.0127 161.705 -1243.69 PRESSAVG: 2869300 550.221 -11.0116 -26.6739 -11.0116 535.195 107.701 -33.9876 103.924 -1166.32 GPRESSAVG: 2869300 547.156 -15.5121 -28.9178 -18.9434 533.967 97.4484 -34.6184 108.88 -1153 ENERGY: 2869300 6410.5099 12190.9010 4989.5816 242.2830 -113563.3744 1506.6599 0.9400 0.0000 35602.0993 -52620.3997 311.9235 -88222.4990 -52430.9650 310.2655 -12272.6549 -119.6464 457539.8349 -26.9687 -23.9592 SMD 2869400 -15.2924 -6.85619 -23.1139 0 0 -70.1943 PRESSURE: 2869400 -11216 -217.49 297.59 -217.49 -11287.3 -187.489 294.579 -198.285 -12961 GPRESSURE: 2869400 846.161 58.7581 284.792 -171.275 886.704 -78.6915 319.717 -245.96 -731.704 PRESSAVG: 2869400 609.586 -48.4475 78.3964 -48.4475 522.234 76.9716 74.1637 66.9946 -1052.45 GPRESSAVG: 2869400 607.1 -48.8904 84.1898 -47.6851 529.708 82.1769 71.1314 76.0713 -1059.64 ENERGY: 2869400 6358.0113 12287.2541 5081.7628 244.2687 -113356.1741 1432.1293 0.9833 0.0000 35289.9344 -52661.8302 309.1885 -87951.7646 -52473.4158 309.8875 -11821.4139 333.7203 457781.8264 26.4563 25.7239 SMD 2869500 -14.6534 -6.61237 -23.4557 0 -0 48.1933 PRESSURE: 2869500 -11898.8 -199.723 13.0309 -199.723 -11698.6 509.051 10.8802 489.044 -12892.1 GPRESSURE: 2869500 536.729 91.2087 -3.07844 -206.893 388.68 243.947 -73.3974 135.329 -775.554 PRESSAVG: 2869500 529.397 -45.9001 57.0104 -45.9001 402.8 107.198 54.0425 88.1282 -948.262 GPRESSAVG: 2869500 537.076 -44.7583 49.8043 -47.5509 392.319 116.729 54.1345 76.927 -950.151 ENERGY: 2869500 6381.7528 12192.6408 5019.5741 271.1776 -113168.4883 1356.5501 1.2794 0.0000 35297.7915 -52647.7219 309.2573 -87945.5134 -52459.9647 309.9684 -12163.1819 49.9520 456932.3171 -5.3550 -6.9187 SMD 2869600 -15.1709 -6.56349 -23.191 0 0 -44.1271 PRESSURE: 2869600 -11535.3 -259.457 261.821 -259.457 -11672.7 126.177 261.081 103.477 -13004.8 GPRESSURE: 2869600 944.039 34.8366 154.971 -143.482 612.187 59.9807 96.3673 31.7853 -1010.19 PRESSAVG: 2869600 532.238 -138.604 37.3147 -138.604 376.689 71.3911 33.7227 52.1624 -979.402 GPRESSAVG: 2869600 533.075 -140.569 40.7687 -142.838 372.072 65.9109 27.9075 64.1848 -981.63 ENERGY: 2869600 6380.0210 12227.4420 5030.2521 257.6905 -113563.5437 1519.8180 1.7803 0.0000 35412.6509 -52733.8890 310.2636 -88146.5399 -52551.6904 310.6588 -12070.9211 182.0108 455677.1500 -23.4916 -25.4943 SMD 2869700 -15.3439 -6.23564 -23.1828 0 0 -47.298 PRESSURE: 2869700 -11073.4 -214.277 151.383 -214.277 -11363.8 245.872 153.933 220.979 -12882.7 GPRESSURE: 2869700 951.033 -207.337 104.547 -240.837 632.796 323.942 9.02382 65.7217 -875.355 PRESSAVG: 2869700 661.255 -78.7094 78.2919 -78.7094 435.973 145.191 81.0581 118.747 -1058.7 GPRESSAVG: 2869700 655.033 -85.1857 81.8274 -80.1931 439.931 150.738 80.5187 116.939 -1057.22 ENERGY: 2869700 6372.3055 12245.9867 4993.6968 239.2599 -113495.7384 1382.6837 1.2228 0.0000 35475.5439 -52785.0390 310.8147 -88260.5830 -52596.7781 310.7939 -11773.3067 236.1579 455948.9690 12.8434 12.5825 SMD 2869800 -15.365 -5.86423 -23.6919 0 -0 129.187 PRESSURE: 2869800 -11629.5 105.084 331.169 105.084 -12014.8 678.882 327.735 660.99 -13254.3 GPRESSURE: 2869800 519.812 50.0962 291.955 91.7224 133.373 527.632 411.868 236.567 -1408.13 PRESSAVG: 2869800 663.642 -18.0015 90.4822 -18.0015 413.779 144.464 90.3174 123.834 -1029 GPRESSAVG: 2869800 655.486 -0.329539 98.5581 -14.9325 425.231 141.84 92.5706 120.496 -1029.46 ENERGY: 2869800 6474.0580 12296.1234 5056.9507 256.8866 -113390.7220 1333.0965 0.8933 0.0000 35199.9825 -52772.7310 308.4004 -87972.7135 -52592.5034 309.7531 -12299.5444 -251.6480 456715.0500 16.1419 17.0864 SMD 2869900 -15.288 -5.57393 -23.6809 0 -0 125.016 PRESSURE: 2869900 -11715.5 157.674 305.524 157.674 -11302.7 114.277 296.08 105.692 -12901.5 GPRESSURE: 2869900 687.112 114.495 287.445 175.506 635.28 109.296 55.6409 106.899 -753.761 PRESSAVG: 2869900 591.032 83.5983 193.777 83.5983 411.523 99.7949 186.765 86.9269 -1008.35 GPRESSAVG: 2869900 605.18 79.0402 184.245 81.6522 409.607 91.8921 192.59 85.8362 -1012.61 ENERGY: 2869900 6396.9129 12391.3405 5074.5972 267.2756 -113580.4911 1396.6197 0.9666 0.0000 35211.4963 -52841.2825 308.5012 -88052.7788 -52660.4986 310.2343 -11973.2418 189.5437 455865.8989 -1.9327 0.7267 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2870000 -15.4255 -5.655 -23.5805 0 -0 89.7886 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2870000 -11399.5 -56.2772 578.825 -56.2773 -11533.6 505.576 579.351 497.083 -13064.6 GPRESSURE: 2870000 713.571 2.09069 305.079 -114.263 474.226 523.336 239.891 290.88 -805.25 PRESSAVG: 2870000 597.267 -9.48671 148.608 -9.48671 495.937 168.46 144.601 159.758 -1086.21 GPRESSAVG: 2870000 593.889 -4.37391 151.138 -5.00898 493.823 172.474 136.337 148.975 -1076.79 TIMING: 2870000 CPU: 36950.7, 0.0230072/step Wall: 36950.7, 0.0230072/step, 28.0497 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870000 6433.9560 12270.3946 5024.7559 239.8178 -113334.9359 1248.2433 1.3842 0.0000 35288.7716 -52827.6125 309.1783 -88116.3841 -52642.7784 310.3615 -11999.2460 127.5153 455920.7218 2.3317 3.6415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2870000 WRITING COORDINATES TO DCD FILE AT STEP 2870000 WRITING COORDINATES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART VELOCITIES SMD 2870100 -15.6103 -6.4021 -23.7261 0 -0 140.044 PRESSURE: 2870100 -11773.6 -195.683 263.536 -195.683 -12624 -144.21 261.101 -163.534 -13444.5 GPRESSURE: 2870100 477.125 2.88109 171.64 8.10065 -135.409 -252.603 165.08 -220.961 -1335.77 PRESSAVG: 2870100 625.248 9.81695 113.58 9.81695 436.284 63.2489 112.284 50.2072 -999.798 GPRESSAVG: 2870100 622.072 3.19224 119.043 21.5048 436.176 67.5964 124.712 63.9642 -1000.78 ENERGY: 2870100 6447.2511 12130.6576 5036.1081 265.7002 -113420.1613 1196.1841 2.1609 0.0000 35486.6074 -52855.4921 310.9116 -88342.0994 -52662.9087 311.2658 -12614.0303 -331.3523 456706.2342 20.5780 19.1570 SMD 2870200 -15.4388 -6.1018 -23.0635 0 0 -90.5057 PRESSURE: 2870200 -11747 -152.406 -226.249 -152.406 -12157.2 651.06 -224.379 625.058 -13356 GPRESSURE: 2870200 574.442 -118.414 -44.2038 -178.13 120.323 326.385 -176.585 265.328 -1427.89 PRESSAVG: 2870200 690.529 -81.8557 114.12 -81.8557 374.139 148.504 111.446 126.417 -1016.58 GPRESSAVG: 2870200 691.994 -83.9958 117.374 -88.4239 374.305 148.818 107.906 131.733 -1015.2 ENERGY: 2870200 6423.4113 12180.6326 4970.4291 247.7596 -113399.7024 1286.7157 2.4489 0.0000 35480.0326 -52808.2725 310.8540 -88288.3052 -52618.1665 310.3821 -12420.0421 -244.3741 457730.4843 16.0289 17.0344 SMD 2870300 -15.1852 -6.14125 -22.5934 0 0 -254.171 PRESSURE: 2870300 -11225.4 -141.076 362.549 -141.076 -11515.6 482.166 370.716 465.901 -12830.4 GPRESSURE: 2870300 1115.73 -52.3423 72.9421 -43.6333 667.991 273.09 225.764 113.652 -992.768 PRESSAVG: 2870300 511.277 -144.147 49.6685 -144.147 478.721 92.7401 56.2998 75.0693 -1038.15 GPRESSAVG: 2870300 509.447 -145.387 39.4409 -148.831 473.676 87.532 52.1466 60.5749 -1039.47 ENERGY: 2870300 6425.0166 12183.1504 4978.6008 250.3260 -113268.6840 1319.0774 0.9228 0.0000 35380.3096 -52731.2804 309.9803 -88111.5900 -52540.9500 309.8576 -11857.1374 263.6523 457599.3932 -16.0493 -18.7833 SMD 2870400 -15.2943 -6.42634 -22.6736 0 0 -226.642 PRESSURE: 2870400 -11691.7 -216.681 117.488 -216.681 -12265.7 78.9418 118.22 74.0704 -12907.2 GPRESSURE: 2870400 788.072 -102.192 154.685 -24.0063 308.334 12.0332 144.364 -7.76479 -925.541 PRESSAVG: 2870400 614.423 -23.6017 70.3368 -23.6017 441.892 166.482 74.2586 155.75 -1018.45 GPRESSAVG: 2870400 607.527 -21.8212 68.4088 -25.0859 446.424 174.989 79.5554 161.872 -1015.16 ENERGY: 2870400 6410.3614 12325.0564 5074.2137 263.6371 -113448.0551 1242.0911 1.4449 0.0000 35327.8065 -52803.4441 309.5203 -88131.2506 -52619.5308 310.6194 -12288.1955 56.9549 457020.1128 12.6232 12.9306 SMD 2870500 -15.0792 -6.29887 -23.2717 0 0 -19.2225 PRESSURE: 2870500 -11299.1 -186.731 -132.828 -186.731 -12147.3 165.268 -131.949 143.721 -12717 GPRESSURE: 2870500 643.438 69.1891 -140.589 54.2203 353.165 113.363 -32.4609 43.3332 -712.763 PRESSAVG: 2870500 565.851 -46.4501 -33.5836 -46.4501 381.26 91.2929 -33.7655 75.5763 -978.462 GPRESSAVG: 2870500 571.012 -47.2618 -23.0789 -48.2468 379.326 88.3567 -33.4375 81.1421 -985.015 ENERGY: 2870500 6413.7392 12199.5863 5044.1663 242.1581 -113359.4263 1244.3668 1.8974 0.0000 35277.6067 -52935.9055 309.0804 -88213.5122 -52744.2390 309.6236 -12054.4463 94.6134 457870.3330 -10.4504 -11.5590 SMD 2870600 -15.2474 -6.07998 -23.7254 0 -0 138.054 PRESSURE: 2870600 -12001.8 -449.35 -219.805 -449.35 -12294.3 412.897 -221.091 391.903 -12983.9 GPRESSURE: 2870600 226.013 -245.316 -286.437 -246.495 -128.137 175.074 -90.0779 226.657 -1210.77 PRESSAVG: 2870600 609.933 -92.8036 8.46064 -92.8036 458.289 72.0234 8.50321 51.6483 -973.545 GPRESSAVG: 2870600 611.408 -91.0021 10.0073 -75.7037 455.895 75.893 6.04304 44.0481 -967.724 ENERGY: 2870600 6414.2247 12150.4666 5035.4152 250.4525 -113309.1702 1122.2246 1.3998 0.0000 35397.8657 -52937.1212 310.1341 -88334.9869 -52747.6116 309.9275 -12426.6769 -370.9648 457186.0737 31.5592 33.1930 SMD 2870700 -15.4761 -6.44225 -24.0836 0 -0 262.154 PRESSURE: 2870700 -11159.6 66.4717 105.17 66.4717 -11834.2 -117.338 104.814 -124.727 -12342.6 GPRESSURE: 2870700 734.654 48.8485 190.295 30.0712 506.646 -96.4095 82.8054 -205.846 -653.637 PRESSAVG: 2870700 606.1 5.21608 131.652 5.21608 396.692 141.823 130.406 129.005 -995.498 GPRESSAVG: 2870700 607.295 3.54805 118.729 -9.39913 397.624 142.064 131.663 123.456 -1000.23 ENERGY: 2870700 6322.7823 12409.0832 5058.2840 239.9277 -113599.2963 1392.2219 0.7871 0.0000 35219.0729 -52957.1371 308.5676 -88176.2100 -52770.3972 308.8869 -11778.8263 195.8877 456212.3370 2.4314 1.5633 SMD 2870800 -15.293 -6.16112 -23.3568 0 -0 9.29303 PRESSURE: 2870800 -11665.3 -3.42733 53.3 -3.42733 -11848.9 -154.771 58.7271 -170.052 -13116.2 GPRESSURE: 2870800 584.603 -91.889 1.05104 -24.6991 297.89 -53.4238 99.7384 -154.021 -1243.86 PRESSAVG: 2870800 658.991 -91.3367 87.7867 -91.3367 432.78 58.8943 90.334 45.6398 -1048.24 GPRESSAVG: 2870800 661.368 -95.5816 94.1712 -91.9018 432.404 61.1608 80.9091 64.4399 -1048.48 ENERGY: 2870800 6296.5884 12181.2157 5057.0135 237.3817 -113313.5031 1223.8894 1.1789 0.0000 35389.4179 -52926.8175 310.0601 -88316.2354 -52740.1280 309.4392 -12210.1597 -120.4540 457115.6193 14.5105 15.0985 SMD 2870900 -15.2658 -5.97242 -22.6546 0 0 -234.972 PRESSURE: 2870900 -11637.8 84.9669 54.1132 84.9669 -11325 29.127 59.9519 8.57995 -12389 GPRESSURE: 2870900 704.238 30.5471 -0.722632 42.4039 753.76 157.608 76.6574 145.976 -327.095 PRESSAVG: 2870900 474.216 22.568 210.705 22.568 492.602 55.2364 216.009 38.4176 -986.248 GPRESSAVG: 2870900 476.939 30.2047 208.846 20.894 488.808 53.361 221.497 28.3898 -983.409 ENERGY: 2870900 6314.4808 12225.0091 5078.6693 242.8418 -113654.8646 1510.5187 1.2703 0.0000 35308.9736 -52973.1010 309.3553 -88282.0746 -52776.2660 309.3079 -11783.8887 376.9677 455827.9079 -6.4769 -5.8875 SMD 2871000 -15.6713 -6.33344 -22.5306 0 0 -278.409 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2871000 -11563.2 352.606 197.182 352.606 -11273.4 -42.0871 199.849 -61.8563 -13027.1 GPRESSURE: 2871000 691.241 178.65 65.9274 284.532 738.643 226.263 190.097 64.5792 -1078.99 PRESSAVG: 2871000 419.892 -90.3296 8.05155 -90.3296 527.267 171.824 12.797 152.243 -981.323 GPRESSAVG: 2871000 424.787 -87.9927 11.5557 -89.4524 532.454 171.273 15.3884 145.606 -982.519 TIMING: 2871000 CPU: 36973.9, 0.023187/step Wall: 36973.9, 0.023187/step, 28.2623 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2871000 6464.7936 12173.7430 5088.5593 244.3708 -113395.9064 1321.3554 0.9454 0.0000 35179.6916 -52922.4474 308.2226 -88102.1390 -52734.0050 309.1996 -11954.5897 116.9651 456348.9589 -11.3880 -8.4262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2871000 WRITING COORDINATES TO DCD FILE AT STEP 2871000 WRITING COORDINATES TO RESTART FILE AT STEP 2871000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2871000 FINISHED WRITING RESTART VELOCITIES SMD 2871100 -16.0171 -6.66435 -22.7628 0 0 -198.08 PRESSURE: 2871100 -11879 438.27 -217.858 438.27 -11868.9 339.878 -216.963 315.234 -12604.4 GPRESSURE: 2871100 709.101 80.4945 -151.707 196.199 459.152 207.434 -266.855 161.848 -641.833 PRESSAVG: 2871100 568.277 -24.27 29.2255 -24.27 538.689 149.948 31.1923 128.402 -1095.47 GPRESSAVG: 2871100 561.261 -26.9828 25.9566 -20.3908 540.932 142.21 32.5788 132.427 -1096.86 ENERGY: 2871100 6377.7669 12114.1183 5028.1862 260.3667 -113347.3520 1288.5019 1.7377 0.0000 35364.8088 -52911.8655 309.8445 -88276.6743 -52723.2069 309.4279 -12117.4498 175.4729 456380.8793 3.8319 1.7771 SMD 2871200 -15.8873 -6.32488 -23.0252 0 0 -107.259 PRESSURE: 2871200 -12480.2 83.3844 12.1171 83.3844 -11955.2 428.754 13.3412 401.692 -13954.7 GPRESSURE: 2871200 42.7543 71.2326 87.4376 -180.819 301.504 86.2863 157.472 37.3852 -1522.19 PRESSAVG: 2871200 552.365 -62.0233 60.1829 -62.0233 467.882 152.831 60.175 123.517 -1074.78 GPRESSAVG: 2871200 548.706 -66.6576 60.3882 -59.4392 455.901 156.947 61.7912 124.767 -1071.3 ENERGY: 2871200 6470.7270 12216.8961 5027.1832 240.3547 -113353.7315 1197.4220 2.2968 0.0000 35278.6661 -52920.1855 309.0897 -88198.8516 -52734.5285 309.4219 -12796.7047 -392.6450 456177.0032 -18.1765 -22.2322 LDB: ============= START OF LOAD BALANCING ============== 36986.2 LDB: ============== END OF LOAD BALANCING =============== 36986.2 SMD 2871300 -15.1824 -5.91773 -23.385 0 -0 17.3869 PRESSURE: 2871300 -12482.3 332.353 -88.0685 332.353 -11852.9 276.133 -88.3803 259.861 -13282.2 GPRESSURE: 2871300 -3.86392 155.397 -120.704 27.5593 385.306 103.412 126.136 149.691 -1155.84 PRESSAVG: 2871300 495.128 49.9347 -8.42192 49.9347 538.039 113.965 -7.20092 90.9765 -985.508 GPRESSAVG: 2871300 496.276 53.6571 -7.58244 42.5253 542.904 124.656 -11.2739 82.3628 -992.847 ENERGY: 2871300 6457.4845 12017.4900 5065.7183 258.3796 -113128.0286 1090.8499 2.0235 0.0000 35311.3882 -52924.6946 309.3764 -88236.0828 -52732.4429 309.1536 -12539.1484 -258.1327 456751.4473 15.8862 15.4442 LDB: ============= START OF LOAD BALANCING ============== 36988.5 LDB: TIME 36988.5 LOAD: AVG 1.50526 MAX 1.55985 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22404 LDB: TIME 36988.5 LOAD: AVG 1.50526 MAX 1.55985 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22404 LDB: ============== END OF LOAD BALANCING =============== 36988.5 SMD 2871400 -15.1561 -5.68819 -23.7629 0 -0 148.293 PRESSURE: 2871400 -11778.1 33.3828 2.64802 33.3828 -10963.8 444.731 1.33552 430.408 -13081.7 GPRESSURE: 2871400 472.694 -43.3593 1.51837 37.1775 965.256 234.573 21.3255 205.42 -967.148 PRESSAVG: 2871400 454.701 17.2412 71.4224 17.2412 624.169 77.6551 67.8973 64.7686 -1002.46 GPRESSAVG: 2871400 463.137 9.96685 69.952 35.3168 627.558 64.8231 73.0539 67.8133 -1001.3 ENERGY: 2871400 6293.6636 12309.3867 4989.4585 256.1271 -113711.6203 1512.1632 1.3457 0.0000 35366.5352 -52982.9404 309.8596 -88349.4756 -52797.4739 308.9451 -11941.2095 156.9344 456378.4130 25.4714 29.7972 SMD 2871500 -15.2296 -5.8859 -24.0918 0 -0 262.23 PRESSURE: 2871500 -11563.5 27.3802 -7.54322 27.3802 -11443.7 455.202 -14.0782 438.815 -13668.7 GPRESSURE: 2871500 441.923 -93.7188 52.8432 67.6135 578.314 -34.9764 -236.389 207.985 -1433.44 PRESSAVG: 2871500 416.015 19.4834 30.0758 19.4834 525.678 87.3455 25.4492 71.8066 -1050.22 GPRESSAVG: 2871500 407.289 23.567 25.1727 5.20387 526.862 85.8931 12.2842 81.3824 -1045 ENERGY: 2871500 6443.9021 12135.9810 5024.0201 247.2014 -113084.1331 1194.1120 1.9723 0.0000 35113.5731 -52923.3711 307.6433 -88036.9442 -52748.1254 310.0728 -12225.2552 -137.7360 457405.5463 -36.1770 -36.9492 SMD 2871600 -15.3863 -6.18674 -23.1243 0 0 -74.2273 PRESSURE: 2871600 -11747 198.714 54.1402 198.714 -11378.4 433.024 51.2638 397.941 -13103.2 GPRESSURE: 2871600 609.915 212.488 -110.245 207.354 640.643 255.968 143.369 168.858 -869.139 PRESSAVG: 2871600 530.627 64.5157 56.8302 64.5157 525.105 116.398 52.5776 90.3523 -1030.23 GPRESSAVG: 2871600 536.147 66.9693 72.2294 58.1369 520.738 119.824 47.075 88.6579 -1029.73 ENERGY: 2871600 6342.6739 12169.4239 5098.8345 242.2062 -113292.1233 1221.7944 3.6157 0.0000 35247.6219 -52965.9528 308.8177 -88213.5747 -52782.8851 308.3689 -12076.1826 127.1397 455991.1685 8.4991 9.0504 SMD 2871700 -16.2617 -6.22228 -22.8499 0 0 -169.925 PRESSURE: 2871700 -11233.7 -247.56 25.9808 -247.56 -11440.9 -92.6534 17.1632 -117.154 -12992.7 GPRESSURE: 2871700 739.805 -124.464 120.784 -225.572 648.784 55.0894 176.401 -120.444 -906.875 PRESSAVG: 2871700 623.049 92.2518 134.415 92.2518 412.513 68.4832 128.085 37.6859 -967.03 GPRESSAVG: 2871700 619.518 90.5104 132.385 91.6284 417.702 71.8142 134.971 31.0887 -973.501 ENERGY: 2871700 6357.8809 12231.8039 5037.6137 255.4829 -113206.3588 1120.2763 3.1636 0.0000 35268.9697 -52931.1677 309.0048 -88200.1373 -52741.0287 309.2565 -11889.1097 160.5717 456210.8820 22.8440 21.2394 SMD 2871800 -16.1168 -6.04923 -23.1782 0 0 -56.1913 PRESSURE: 2871800 -11244.6 -411.145 -318.607 -411.145 -11671.4 -23.7736 -326.681 -36.6986 -12692.7 GPRESSURE: 2871800 998.357 -190.334 -154.054 -268.694 768.09 108.882 -206.302 252.813 -705.546 PRESSAVG: 2871800 687.929 32.9534 155.528 32.9534 321.941 95.4921 148.15 77.7854 -1077.76 GPRESSAVG: 2871800 681.442 35.0563 144.665 44.3924 322.267 95.0081 159.414 85.1301 -1075.56 ENERGY: 2871800 6490.1666 12274.2475 5002.6307 226.1452 -113486.5194 1457.6476 1.6978 0.0000 35195.5422 -52838.4420 308.3615 -88033.9841 -52656.2815 309.6957 -11869.5928 353.6334 456340.7737 -22.6294 -23.9510 SMD 2871900 -15.3831 -5.71758 -23.1365 0 0 -71.0535 PRESSURE: 2871900 -11318 -33.3785 163.112 -33.3785 -11898.8 458.597 154.464 441.031 -12913 GPRESSURE: 2871900 720.614 -17.0784 196.259 -69.32 449.556 467.814 109.915 533.607 -1042.47 PRESSAVG: 2871900 690.313 -40.779 36.9403 -40.779 383.312 228.279 29.4381 214.492 -1060.83 GPRESSAVG: 2871900 686.65 -42.7309 39.5774 -44.5347 389.739 226.55 21.1283 209.426 -1065.44 ENERGY: 2871900 6405.5283 12240.9953 5015.4987 232.4493 -113275.8141 1248.6025 2.0777 0.0000 35290.2313 -52840.4310 309.1911 -88130.6623 -52659.6258 309.2937 -12043.2641 42.5660 456959.7005 4.2653 3.6506 SMD 2872000 -15.8278 -6.23934 -23.2864 0 0 -19.3297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2872000 -11393.5 266.457 183.667 266.457 -11899.8 202.479 174.887 184.435 -13488.5 GPRESSURE: 2872000 843.179 307.545 -94.0511 -47.6763 255.52 263.793 179.564 -39.466 -1346.23 PRESSAVG: 2872000 769.13 20.6307 245.377 20.6307 387.735 126.296 235.371 104.918 -1115.36 GPRESSAVG: 2872000 775.444 14.918 235.376 17.3406 377.272 131.454 225.77 100.572 -1103.19 TIMING: 2872000 CPU: 36997, 0.0230797/step Wall: 36997, 0.0230797/step, 28.1252 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2872000 6379.6141 12158.9713 5021.3901 247.9533 -113337.6490 1301.8736 1.5146 0.0000 35361.8155 -52864.5165 309.8182 -88226.3320 -52674.5630 309.5741 -12260.6112 -82.5098 457039.5476 13.8359 16.5090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2872000 WRITING COORDINATES TO DCD FILE AT STEP 2872000 WRITING COORDINATES TO RESTART FILE AT STEP 2872000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2872000 FINISHED WRITING RESTART VELOCITIES SMD 2872100 -15.5238 -6.54659 -23.2716 0 0 -24.7945 PRESSURE: 2872100 -11413 49.0929 -2.12395 49.0929 -11783.7 114.815 -12.2552 101.876 -13108.8 GPRESSURE: 2872100 736.88 -11.7193 80.042 73.8385 482.49 32.7747 114.512 81.37 -1195.86 PRESSAVG: 2872100 736.371 38.3839 113.015 38.3839 338.272 138.749 102.05 122.507 -1020.19 GPRESSAVG: 2872100 736.467 46.9007 125.29 46.5308 338.399 126.327 115.642 132.712 -1024.07 ENERGY: 2872100 6398.4092 12231.9552 4959.0981 236.3678 -113303.1795 1238.0875 1.5557 0.0000 35401.8782 -52835.8278 310.1692 -88237.7060 -52650.4489 309.4904 -12101.8435 7.8380 456933.2925 18.1499 16.9332 SMD 2872200 -15.0044 -6.33468 -23.1221 0 0 -77.0937 PRESSURE: 2872200 -11754.5 -139.945 242.237 -139.945 -11920.2 210.996 237.682 202.249 -13527.2 GPRESSURE: 2872200 305.95 205.727 283.954 -61.9404 273.886 87.8156 98.01 166.422 -1420.2 PRESSAVG: 2872200 694.013 136.663 162.501 136.663 438.031 125.211 156.178 112.661 -1071.69 GPRESSAVG: 2872200 695.73 137.716 160.031 138.048 443.079 133.654 156.899 100.217 -1069.15 ENERGY: 2872200 6492.8469 12151.1869 5000.8635 242.7991 -112889.0865 1004.6130 0.5778 0.0000 35245.1572 -52751.0421 308.7961 -87996.1993 -52561.7633 309.8526 -12400.6220 -280.1225 457343.6281 20.1175 23.2204 SMD 2872300 -15.2971 -6.30258 -22.9896 0 0 -123.464 PRESSURE: 2872300 -10659.7 -282.144 245.144 -282.144 -11912.9 347.14 240.956 330.659 -12681.5 GPRESSURE: 2872300 1220.97 -87.5775 132.148 -13.1343 507.896 102.221 93.3627 -64.505 -496.187 PRESSAVG: 2872300 664.536 -117.913 89.4313 -117.913 372.818 50.0171 85.9909 37.6509 -1146.25 GPRESSAVG: 2872300 668.053 -123.882 93.5518 -123.718 375.824 43.2692 75.9433 45.7661 -1151.31 ENERGY: 2872300 6353.1805 12211.7627 4974.3839 253.2066 -113018.1793 1076.1706 1.4697 0.0000 35366.8429 -52781.1625 309.8623 -88148.0053 -52593.0654 309.0514 -11751.3847 410.8938 456952.0313 -36.3002 -35.8126 SMD 2872400 -15.0853 -6.38196 -22.7637 0 0 -202.3 PRESSURE: 2872400 -11975.1 -441.735 240.865 -441.735 -12981.6 320.611 236.489 306.081 -13439.1 GPRESSURE: 2872400 327.38 -232.811 97.2078 -117.985 -122.331 95.5561 217.061 217.415 -1301.27 PRESSAVG: 2872400 744.895 -15.1508 72.8899 -15.1508 379.112 101.974 69.2942 86.872 -1036.41 GPRESSAVG: 2872400 747.936 -14.6087 57.5516 -14.4666 378.537 106.41 79.8703 82.3729 -1031.78 ENERGY: 2872400 6445.6801 12234.9471 5005.7725 252.3234 -113041.4915 1167.2509 1.4427 0.0000 35242.2065 -52691.8684 308.7703 -87934.0750 -52507.5049 310.0264 -12798.5996 -365.4053 457491.0018 29.2000 31.5645 SMD 2872500 -15.301 -6.15558 -23.0068 0 0 -118.172 PRESSURE: 2872500 -11585.3 -137.35 -129.966 -137.35 -12435.6 66.6823 -131 41.5398 -12794.7 GPRESSURE: 2872500 603.484 -49.7406 -31.5398 80.461 190.931 223.719 -81.6519 104.587 -827.204 PRESSAVG: 2872500 711.373 -59.2585 118.485 -59.2585 348.369 32.3328 114.784 10.389 -1060.01 GPRESSAVG: 2872500 709.657 -55.9776 120.506 -57.3949 335.448 32.0603 108.6 6.54637 -1066.51 ENERGY: 2872500 6453.7306 12320.7520 5027.4964 236.3795 -113016.9980 1209.7762 1.6335 0.0000 35102.5830 -52664.6469 307.5470 -87767.2299 -52480.1521 309.8017 -12271.8771 -10.9297 457041.5705 -0.0885 -7.1337 SMD 2872600 -15.7231 -6.35259 -23.1959 0 0 -52.844 PRESSURE: 2872600 -11555.8 -113.207 141.914 -113.207 -12101.4 152.035 141.91 127.781 -12917 GPRESSURE: 2872600 560.801 228.94 59.0458 -56.8432 301.207 113.714 131.607 71.2919 -802.01 PRESSAVG: 2872600 721.521 -32.897 50.6595 -32.897 370.843 14.1033 50.8554 -10.6704 -923.095 GPRESSAVG: 2872600 719.002 -36.0006 58.0704 -43.3221 372.597 17.9622 55.9053 -9.78452 -921.244 ENERGY: 2872600 6447.4762 12233.1574 5037.5865 250.1519 -113136.0636 1158.1663 1.7973 0.0000 35327.8221 -52679.9060 309.5204 -88007.7281 -52490.8692 309.5706 -12191.4081 19.9995 457795.7841 56.4229 56.7850 SMD 2872700 -15.6853 -6.96625 -23.3494 0 -0 0.145835 PRESSURE: 2872700 -11586 113.156 -133.339 113.156 -12605.7 73.3169 -131.226 52.4083 -13202.8 GPRESSURE: 2872700 372.288 32.6552 -147.335 28.4124 -153.331 7.01081 -93.5791 20.2978 -1146.47 PRESSAVG: 2872700 686.566 12.6335 112.172 12.6335 288.397 33.1251 112.108 12.9946 -1015.23 GPRESSAVG: 2872700 684.597 11.2955 115.962 12.9619 288.497 32.6432 104.124 14.8736 -1010.81 ENERGY: 2872700 6470.6764 12187.8584 5045.7197 246.8156 -113161.4245 1038.3850 1.1823 0.0000 35536.3807 -52634.4065 311.3477 -88170.7871 -52443.0265 310.1281 -12464.8242 -309.1727 458369.8767 -13.4227 -12.5734 SMD 2872800 -15.6364 -7.13232 -23.2108 0 0 -48.3482 PRESSURE: 2872800 -11434.9 373.106 230.697 373.106 -11356.5 21.6289 223.972 4.92257 -12762.6 GPRESSURE: 2872800 938.871 11.005 74.7958 144.526 848.963 -121.265 95.1031 -106.197 -762.337 PRESSAVG: 2872800 652.98 57.9497 67.6219 57.9497 329.12 23.5543 65.4053 6.10512 -1020.46 GPRESSAVG: 2872800 652.237 55.676 59.9451 73.0577 331.618 21.3382 73.7139 5.75051 -1026.36 ENERGY: 2872800 6453.2102 12161.2345 5088.4868 260.4163 -113636.3427 1524.1849 1.1039 0.0000 35521.5559 -52626.1503 311.2178 -88147.7061 -52440.1534 310.7237 -11851.3156 341.8323 457600.4909 -12.7854 -14.1686 SMD 2872900 -15.6501 -6.68162 -23.4215 0 -0 24.4834 PRESSURE: 2872900 -11452.7 597.836 -30.7006 597.836 -11963.4 408.996 -28.3451 386.048 -13323.4 GPRESSURE: 2872900 546.039 314.67 187.238 364.903 118.774 374.626 228.975 312.984 -1286.22 PRESSAVG: 2872900 754.439 79.1432 7.49577 79.1432 393.255 73.8668 5.56022 51.9618 -1131.05 GPRESSAVG: 2872900 751.357 81.8402 13.7792 68.5109 397.43 72.0463 -4.92339 57.6957 -1131.31 ENERGY: 2872900 6443.7620 12251.2677 5089.5227 258.0327 -113540.9588 1404.9139 1.5655 0.0000 35369.4851 -52722.4091 309.8854 -88091.8943 -52540.5415 310.8673 -12246.5331 -207.1364 458915.6720 5.5486 5.8254 SMD 2873000 -15.4547 -6.14012 -23.4785 0 -0 43.9496 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2873000 -11345.8 145.46 -172.638 145.46 -11110.6 316.764 -169.376 294.507 -13061 GPRESSURE: 2873000 568.501 81.8725 136.004 111.707 880.188 283.033 -28.6192 300.434 -1001.19 PRESSAVG: 2873000 732.462 -5.25379 -46.4519 -5.25379 327.003 237.894 -44.8307 215.493 -1074.14 GPRESSAVG: 2873000 736.281 -5.15372 -48.2641 -11.9778 328.282 240.32 -45.7577 216.148 -1073.42 TIMING: 2873000 CPU: 37020, 0.0230032/step Wall: 37020, 0.0230032/step, 28.0256 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2873000 6382.8386 12100.9053 5111.1835 261.0507 -113441.7553 1351.4218 1.3923 0.0000 35466.9213 -52766.0419 310.7391 -88232.9632 -52578.3314 310.9664 -11839.1263 149.1649 457133.9142 -4.8908 -2.9518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2873000 WRITING COORDINATES TO DCD FILE AT STEP 2873000 WRITING COORDINATES TO RESTART FILE AT STEP 2873000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2873000 FINISHED WRITING RESTART VELOCITIES SMD 2873100 -15.9701 -6.24097 -23.1483 0 0 -71.0972 PRESSURE: 2873100 -11387.4 -408.116 -231.834 -408.116 -11489.5 -14.0761 -233.837 -33.7129 -13187.9 GPRESSURE: 2873100 506.792 -160.455 63.3519 -310.129 376.406 117.985 -93.3542 118.241 -1345.92 PRESSAVG: 2873100 715.489 -58.8875 -7.62225 -58.8875 402.606 150.635 -6.5062 126.701 -1059.19 GPRESSAVG: 2873100 716.546 -55.0478 -10.6878 -47.7538 400.517 148.679 -0.887683 122.776 -1057.63 ENERGY: 2873100 6355.6509 12267.3251 4995.1502 254.0878 -113395.4245 1300.2262 1.3692 0.0000 35393.7036 -52827.9116 310.0976 -88221.6152 -52638.9264 310.4224 -12021.5685 -154.2409 457479.1375 19.6356 19.8105 SMD 2873200 -15.7583 -6.26223 -23.2345 0 0 -41.5162 PRESSURE: 2873200 -11473.3 -135.344 201.387 -135.344 -11501.1 -106.631 194.841 -126.12 -12973 GPRESSURE: 2873200 627.384 -189.915 120.296 41.4215 643.065 30.8217 193.699 16.7269 -702.456 PRESSAVG: 2873200 635.995 4.45442 -8.46692 4.45442 434.075 116.376 -14.3245 96.3706 -1185.75 GPRESSAVG: 2873200 638.442 9.42908 -10.1941 -16.3058 444.31 120.056 -12.4983 97.6174 -1184.36 ENERGY: 2873200 6337.0959 12136.3111 5019.1558 238.5697 -113590.0899 1549.1810 1.7994 0.0000 35511.8999 -52796.0770 311.1332 -88307.9769 -52608.3144 309.8161 -11982.4370 189.3313 457952.9598 -38.5591 -33.8706 SMD 2873300 -15.7922 -6.27556 -22.7975 0 0 -193.677 PRESSURE: 2873300 -12035.3 -177.324 97.4959 -177.324 -12276.7 585.448 95.8627 572.565 -13668.5 GPRESSURE: 2873300 413.933 -106.227 74.0771 -218.955 108.513 372.132 -110.283 521.165 -1561.32 PRESSAVG: 2873300 752.279 -57.5597 -37.5142 -57.5597 485.887 155.888 -39.0692 140.542 -1198.26 GPRESSAVG: 2873300 755.15 -68.5063 -45.0627 -50.3069 487.268 152.142 -42.9399 137.999 -1199.46 ENERGY: 2873300 6327.7310 12271.3919 5053.8985 256.7280 -113604.4860 1507.1724 0.9984 0.0000 35435.5171 -52751.0487 310.4640 -88186.5659 -52557.4201 310.6999 -12660.1659 -346.2907 457871.2680 13.3019 14.3183 SMD 2873400 -15.9458 -6.6609 -22.4961 0 0 -298.731 PRESSURE: 2873400 -10928.8 -271.743 -73.7233 -271.743 -11754.5 -4.5182 -75.134 -16.4881 -12748.2 GPRESSURE: 2873400 1151.24 -293.233 10.3949 -263.505 630.778 -69.5178 14.1656 -192.752 -826.081 PRESSAVG: 2873400 742.693 -104.517 -40.7226 -104.517 427.357 92.5527 -41.4832 81.7077 -1125.18 GPRESSAVG: 2873400 741.6 -104.751 -24.6174 -95.1438 413.309 89.355 -37.8634 80.7938 -1121.19 ENERGY: 2873400 6412.1631 12410.3051 5021.2575 249.5050 -113604.4715 1553.7792 0.8991 0.0000 35331.7012 -52624.8614 309.5544 -87956.5625 -52447.6699 310.3422 -11810.4675 318.6472 456729.1059 14.9562 11.2391 SMD 2873500 -15.9684 -6.45981 -22.5968 0 0 -264.084 PRESSURE: 2873500 -11584 390.75 117.67 390.75 -12190.9 417.125 124.248 404.852 -13035.8 GPRESSURE: 2873500 519.386 178.328 151.466 207.689 213.364 238.771 253.501 571.788 -1118.68 PRESSAVG: 2873500 766.161 4.43369 -36.3652 4.43369 480.088 201.884 -34.7248 188.14 -1233.34 GPRESSAVG: 2873500 759.07 -2.36112 -41.0927 9.35164 480.906 198.967 -24.6488 195.993 -1233.73 ENERGY: 2873500 6320.1279 12429.1113 5041.2892 235.8645 -113342.9365 1317.4488 1.7360 0.0000 35379.3867 -52617.9721 309.9722 -87997.3588 -52427.3464 310.3772 -12270.2159 -128.6433 457783.9140 4.3034 2.0831 SMD 2873600 -16.0085 -6.59572 -22.8642 0 0 -171.554 PRESSURE: 2873600 -10897.8 24.9699 264.061 24.9699 -12075.8 281.335 273.515 264.915 -13249.6 GPRESSURE: 2873600 1025.2 -52.8259 297.136 190.173 423.585 163.841 103.137 -49.9711 -945.564 PRESSAVG: 2873600 750.109 -42.6102 151.353 -42.6102 474.407 185.617 157.783 172.253 -1076.73 GPRESSAVG: 2873600 749.633 -33.2871 149.605 -53.0879 475.421 195.206 149.653 163.24 -1073.78 ENERGY: 2873600 6410.6651 12144.9436 5023.9926 258.6906 -113200.0238 1456.0352 1.6979 0.0000 35330.6450 -52573.3537 309.5451 -87903.9987 -52380.7318 310.0357 -12074.4117 167.7405 457145.6332 49.2603 50.4257 SMD 2873700 -15.8724 -6.56446 -22.7337 0 0 -217.228 PRESSURE: 2873700 -11149.2 -42.2762 216.849 -42.2762 -11760.7 138.706 225.691 127.647 -12990.6 GPRESSURE: 2873700 859.111 57.5874 93.2858 6.1134 515.033 88.7502 240.6 36.0063 -894.104 PRESSAVG: 2873700 636.551 -31.6867 122.749 -31.6867 310.823 85.4745 132.673 74.3228 -992.981 GPRESSAVG: 2873700 647.636 -32.7479 126.783 -26.5731 309.551 85.1104 125.132 83.2579 -1006.18 ENERGY: 2873700 6546.6225 12252.3479 5063.0962 246.6882 -113130.2859 1317.9868 1.2032 0.0000 35088.9156 -52613.4256 307.4273 -87702.3411 -52433.5147 309.5509 -11966.8397 160.0134 456215.2826 -15.2023 -16.3313 SMD 2873800 -15.4683 -6.32178 -23.1361 0 0 -77.7767 PRESSURE: 2873800 -11256.7 -23.2407 83.0135 -23.2407 -11539.2 -163.566 87.2421 -180 -12975.1 GPRESSURE: 2873800 924.88 -13.5649 76.8004 -120.321 581.578 -128.632 16.2198 -102.506 -894.111 PRESSAVG: 2873800 702.391 8.19032 49.6999 8.19032 242.851 90.8953 56.1999 79.2806 -986.455 GPRESSAVG: 2873800 702.946 5.62114 46.4544 5.28793 246.22 83.121 59.4176 74.0345 -980.479 ENERGY: 2873800 6387.2473 12225.1822 5028.1915 255.1090 -113411.3396 1532.2950 1.8753 0.0000 35405.0740 -52576.3653 310.1972 -87981.4394 -52395.3318 310.6133 -11923.6686 204.1159 455872.7380 -13.7377 -10.4379 SMD 2873900 -15.2697 -5.91971 -23.3103 0 0 -17.5964 PRESSURE: 2873900 -11206.1 14.0614 274.387 14.0614 -12151.2 67.7394 276.244 55.5286 -13023.7 GPRESSURE: 2873900 757.083 -3.85236 21.0862 -54.6657 295.973 222.805 246.152 198.45 -826.662 PRESSAVG: 2873900 685.916 -4.15686 95.265 -4.15686 262.558 80.1092 97.641 63.5162 -968.196 GPRESSAVG: 2873900 685.268 -11.4134 99.0411 -2.64601 266.68 84.0581 90.8706 66.9307 -968.603 ENERGY: 2873900 6378.3179 12333.6460 5124.7443 247.5604 -113088.5199 1259.7924 1.0434 0.0000 35176.5903 -52566.8251 308.1954 -87743.4154 -52379.9608 310.1430 -12126.9731 75.4644 456735.9309 -6.5739 -5.5516 SMD 2874000 -15.6271 -6.16932 -23.628 0 -0 92.4081 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2874000 -10863.5 -123.269 282.482 -123.269 -11727.4 276.448 282.881 265.376 -12430.3 GPRESSURE: 2874000 978.02 -121.412 32.448 97.9212 711.576 166.518 65.2522 176.816 -288.491 PRESSAVG: 2874000 761.592 -15.3066 75.1549 -15.3066 209.849 26.5378 76.398 15.3358 -959.48 GPRESSAVG: 2874000 751.833 -6.76419 72.7844 -16.8857 208.504 35.1285 87.8999 10.7536 -960.617 TIMING: 2874000 CPU: 37043, 0.0229911/step Wall: 37043, 0.0229911/step, 28.0044 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2874000 6368.1788 12252.1698 5075.5360 241.6688 -113069.7748 1285.4267 0.4716 0.0000 35260.2400 -52586.0830 308.9283 -87846.3231 -52402.7743 310.0429 -11673.7503 467.0350 456673.5810 3.9871 -0.0933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2874000 WRITING COORDINATES TO DCD FILE AT STEP 2874000 WRITING COORDINATES TO RESTART FILE AT STEP 2874000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2874000 FINISHED WRITING RESTART VELOCITIES SMD 2874100 -15.3548 -6.35853 -23.5321 0 -0 58.7487 PRESSURE: 2874100 -11576.9 -95.5095 451.05 -95.5095 -12090.7 190.28 455.768 176.846 -12598.3 GPRESSURE: 2874100 663.003 30.9206 124.96 -47.7499 122.875 33.2252 21.5742 248.448 -881.554 PRESSAVG: 2874100 588.13 -51.2999 96.5423 -51.2999 200.722 142.265 97.5541 132.37 -887.527 GPRESSAVG: 2874100 594.92 -42.6231 78.3388 -51.2742 197.469 129.619 97.0392 133.192 -883.078 ENERGY: 2874100 6367.6056 12235.2697 5043.1549 244.4750 -113301.4006 1357.3149 0.5895 0.0000 35361.5718 -52691.4192 309.8161 -88052.9909 -52498.3439 309.2467 -12088.6387 -31.8920 456577.4157 -32.8918 -30.2294 SMD 2874200 -15.6308 -6.43824 -22.6478 0 0 -248.818 PRESSURE: 2874200 -11457 -258.057 375.327 -258.057 -12058.6 400.089 384.321 383.633 -13282.5 GPRESSURE: 2874200 665.08 -0.115582 99.4278 -36.8395 317.483 25.9233 224.872 338.105 -1154.42 PRESSAVG: 2874200 625.832 -143.202 61.8316 -143.202 267.519 149.567 70.318 132.239 -857.807 GPRESSAVG: 2874200 633.716 -146.414 82.5396 -137.498 271.468 153.815 66.5954 135.177 -859.689 ENERGY: 2874200 6360.1753 12230.0222 5035.1068 252.6266 -113482.4259 1410.0391 0.9152 0.0000 35413.0977 -52780.4429 310.2675 -88193.5406 -52591.1123 310.3440 -12266.0230 -57.2851 456415.0505 11.8483 15.1650 SMD 2874300 -15.5634 -6.43538 -22.434 0 0 -323.408 PRESSURE: 2874300 -11294.1 -464.416 97.2837 -464.416 -11841.5 265.877 100.281 243.522 -12569.5 GPRESSURE: 2874300 804.277 -147.281 -37.4147 -202.59 554.147 53.5589 -71.0203 214.535 -665.099 PRESSAVG: 2874300 602.266 -91.9487 12.2027 -91.9487 334.712 80.501 18.8412 58.4751 -870.47 GPRESSAVG: 2874300 602.154 -103.075 6.87201 -87.2059 335.552 79.5066 27.3242 48.5026 -881.122 ENERGY: 2874300 6439.6533 12276.0096 5005.6890 242.7617 -113642.0431 1595.6294 1.5502 0.0000 35395.7603 -52684.9897 310.1156 -88080.7499 -52507.1090 310.0629 -11901.7146 231.1082 456967.5349 22.1693 18.8612 SMD 2874400 -15.912 -6.54669 -22.7294 0 0 -221.157 PRESSURE: 2874400 -11582.6 -210.797 242.15 -210.797 -12240.6 -160.674 244.183 -190.795 -13343.9 GPRESSURE: 2874400 777.308 -209.517 58.1474 -174.301 179.571 -226.875 -82.4626 -57.9824 -1001.02 PRESSAVG: 2874400 655.626 -152.118 167.14 -152.118 281.627 65.4759 168.119 41.8852 -988.629 GPRESSAVG: 2874400 646.91 -139.446 174.708 -147.719 281.569 72.2348 159.711 60.4899 -974.147 ENERGY: 2874400 6387.2234 12412.9818 4991.7203 244.0964 -113282.6948 1206.2302 1.7355 0.0000 35345.7366 -52692.9706 309.6774 -88038.7072 -52504.8834 310.7410 -12389.0199 -14.7143 457160.9220 -17.1253 -15.2229 SMD 2874500 -16.2368 -6.71948 -23.074 0 0 -101.802 PRESSURE: 2874500 -12224.5 -144.11 21.8946 -144.11 -12081 -125.948 22.7742 -151.662 -13043.4 GPRESSURE: 2874500 355.854 -207.42 188.169 -258.725 279.122 20.522 -24.6651 -141.023 -1051.57 PRESSAVG: 2874500 671.427 -90.9819 90.0995 -90.9819 329.172 0.235438 93.2198 -26.8799 -994.071 GPRESSAVG: 2874500 678.257 -87.3408 82.5014 -103.83 330.957 -1.43459 86.158 -28.1036 -1006.2 ENERGY: 2874500 6409.1941 12163.1194 4998.3774 248.2691 -113141.6170 1163.3058 1.7895 0.0000 35415.8665 -52741.6953 310.2918 -88157.5618 -52551.6887 311.1185 -12449.6503 -138.8642 456207.2693 2.1759 1.0046 SMD 2874600 -16.3917 -6.57743 -22.8557 0 0 -177.98 PRESSURE: 2874600 -12053.7 -128.197 292.402 -128.197 -11670.7 -151.509 296.04 -165.95 -13218.9 GPRESSURE: 2874600 425.888 92.0256 206.249 56.9294 524.179 91.9271 106.919 -101.74 -1247.12 PRESSAVG: 2874600 663.251 -25.2612 17.2514 -25.2612 360.578 61.7266 22.0522 42.2815 -902.352 GPRESSAVG: 2874600 655.001 -34.2856 18.6561 -19.215 352.551 49.2267 40.9143 34.8101 -896.485 ENERGY: 2874600 6368.2121 12280.2180 5051.0488 248.3562 -113146.1272 1211.7721 1.1675 0.0000 35162.8365 -52822.5161 308.0749 -87985.3526 -52639.0852 310.4635 -12314.4331 -99.0175 455763.3801 40.4923 37.0223 SMD 2874700 -16.3828 -7.08897 -22.6475 0 0 -250.641 PRESSURE: 2874700 -11574 -9.86884 -125.85 -9.86884 -12235.2 -227.589 -119.104 -244.403 -13469.4 GPRESSURE: 2874700 863.036 -110.48 -156.751 -6.21965 241.499 -81.9837 -147.169 -82.5341 -1565.73 PRESSAVG: 2874700 675.764 -67.0638 134.656 -67.0638 355.487 -0.630491 140.773 -17.2661 -1014.95 GPRESSAVG: 2874700 686.74 -62.3714 142.952 -70.9966 357.169 5.45071 126.57 -19.9336 -1013.95 ENERGY: 2874700 6480.2671 12263.7274 5053.8738 250.5123 -113396.2132 1288.5953 0.6496 0.0000 35265.5581 -52793.0296 308.9749 -88058.5878 -52612.2105 310.2168 -12426.2015 -153.7313 456053.8844 5.4325 9.9865 SMD 2874800 -16.0619 -7.03023 -22.6617 0 0 -246.062 PRESSURE: 2874800 -11827.5 180.892 -123.866 180.892 -12005.2 -163.18 -121.801 -174.533 -13181.7 GPRESSURE: 2874800 580.897 -70.9738 46.5758 8.79281 286.745 -31.0084 -61.1143 -98.4892 -1192.22 PRESSAVG: 2874800 696.137 -70.6383 62.2389 -70.6383 266.494 29.786 68.9942 15.1826 -932.705 GPRESSAVG: 2874800 686.373 -79.1448 50.6258 -66.6808 265.378 33.4217 65.1373 15.4514 -931.25 ENERGY: 2874800 6285.6504 12147.3193 5118.9647 263.2051 -113499.4483 1272.2514 0.6907 0.0000 35486.1518 -52925.2148 310.9076 -88411.3666 -52735.8138 310.0862 -12338.1067 -108.1920 455508.0746 9.9756 6.8333 SMD 2874900 -15.9731 -6.19162 -22.6231 0 0 -259.803 PRESSURE: 2874900 -11257 210.596 123.411 210.596 -11532 251.385 125.781 244.879 -13059.8 GPRESSURE: 2874900 884.71 -110.264 159.181 31.4715 603.983 311.851 50.0823 210.713 -1043.41 PRESSAVG: 2874900 810.413 7.12972 -0.855631 7.12972 191.122 5.36124 -0.406765 1.02265 -1037.97 GPRESSAVG: 2874900 806.023 21.29 1.9075 -0.142209 195.882 6.69036 0.187248 -1.5123 -1036.81 ENERGY: 2874900 6376.1297 12165.0818 5084.9608 238.8690 -113337.6442 1366.2829 0.3343 0.0000 35167.6521 -52938.3337 308.1171 -88105.9858 -52754.8769 309.7620 -11949.5997 148.4279 456035.9366 -12.1433 -11.6338 SMD 2875000 -16.1838 -6.09424 -22.6385 0 0 -254.829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2875000 -11222.7 232.791 -59.4198 232.791 -11760 73.7819 -58.2229 68.2386 -13258.4 GPRESSURE: 2875000 1075.85 51.055 -155.962 9.12096 527.009 -68.0923 -96.9184 -175.017 -961.753 PRESSAVG: 2875000 694.419 -13.812 -18.4486 -13.812 318.077 103.651 -15.1431 96.1039 -1003.72 GPRESSAVG: 2875000 701.487 -21.0664 -25.6415 -14.9417 310.412 107.683 -6.75702 97.827 -1002.57 TIMING: 2875000 CPU: 37065.8, 0.0228912/step Wall: 37065.8, 0.0228912/step, 27.8763 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2875000 6493.9263 12242.6099 5076.0395 255.9015 -113592.0398 1441.5437 0.4377 0.0000 35213.4068 -52868.1743 308.5180 -88081.5811 -52689.5486 309.6341 -12080.3554 213.7008 455493.3317 2.9252 3.1102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2875000 WRITING COORDINATES TO DCD FILE AT STEP 2875000 WRITING COORDINATES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART VELOCITIES SMD 2875100 -16.4764 -6.37111 -22.5502 0 0 -285.851 PRESSURE: 2875100 -11399.5 27.8277 -145.056 27.8277 -12496.2 24.4332 -144.847 19.5598 -13285.1 GPRESSURE: 2875100 895.796 149.213 47.2029 -73.8307 -113.431 46.4048 -200.729 41.4855 -887.417 PRESSAVG: 2875100 810.019 -1.58931 -65.5404 -1.58931 216.749 48.5809 -66.4173 43.2445 -1058.76 GPRESSAVG: 2875100 806.034 -0.208302 -56.5113 -6.89499 222.969 36.59 -72.8404 52.2907 -1063.57 ENERGY: 2875100 6405.7491 12259.8660 5056.2308 227.3693 -113310.8703 1265.5850 0.4215 0.0000 35186.2314 -52909.4171 308.2799 -88095.6485 -52724.5642 309.4683 -12393.5979 -35.0169 455580.6695 -10.6643 -11.5211 SMD 2875200 -16.6566 -6.38778 -22.7794 0 0 -206.569 PRESSURE: 2875200 -12035.3 29.365 -109.295 29.365 -12375.9 130.679 -108.889 122.81 -13719.9 GPRESSURE: 2875200 407.428 19.0404 -103.81 94.6192 -45.7929 200.133 -41.5247 81.6951 -1587.9 PRESSAVG: 2875200 729.688 -79.7414 -94.1022 -79.7414 293.754 14.0391 -93.0071 7.77503 -987.202 GPRESSAVG: 2875200 727.873 -68.182 -95.2269 -61.6153 287.526 23.3158 -90.1807 9.3647 -982.661 ENERGY: 2875200 6368.9158 12071.2119 5073.7044 243.1117 -113276.9139 1048.0845 1.1403 0.0000 35559.6562 -52911.0891 311.5516 -88470.7453 -52715.2515 309.3740 -12710.3722 -408.7563 456891.8728 12.0800 10.9128 LDB: ============= START OF LOAD BALANCING ============== 37078.1 LDB: ============== END OF LOAD BALANCING =============== 37078.1 SMD 2875300 -16.4653 -6.64125 -23.0064 0 0 -128.038 PRESSURE: 2875300 -11303.7 279.519 -87.1284 279.519 -12023 130.135 -83.8628 110.073 -13021.4 GPRESSURE: 2875300 746.497 200.381 -98.9441 125.64 524.474 130.077 -102.513 46.1639 -1182.51 PRESSAVG: 2875300 777.343 31.2249 -85.2612 31.2249 188.105 28.8445 -83.1123 16.0281 -978.898 GPRESSAVG: 2875300 778.309 20.7083 -83.1908 25.207 196.844 21.5471 -74.9793 14.9314 -990.835 ENERGY: 2875300 6339.2668 12289.9337 5032.6662 237.2638 -113418.5648 1374.4880 1.3207 0.0000 35206.9726 -52936.6530 308.4616 -88143.6257 -52752.1653 309.0396 -12116.0288 29.4863 455964.0703 -4.4834 -5.2271 LDB: ============= START OF LOAD BALANCING ============== 37080.4 LDB: TIME 37080.4 LOAD: AVG 1.51542 MAX 1.563 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23206 LDB: TIME 37080.4 LOAD: AVG 1.51542 MAX 1.563 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23206 LDB: ============== END OF LOAD BALANCING =============== 37080.4 SMD 2875400 -16.2801 -6.72006 -22.3432 0 0 -358.795 PRESSURE: 2875400 -10658.5 -17.5461 -257.324 -17.5461 -11339.1 67.6519 -253.077 43.3511 -12806.2 GPRESSURE: 2875400 1148.24 53.8857 -123.733 153.746 915.113 106.803 -382.144 57.2361 -975.3 PRESSAVG: 2875400 750.139 123.076 -155.056 123.076 272.574 106.907 -151.966 85.3795 -1126.17 GPRESSAVG: 2875400 752.156 114.494 -154.414 131.366 274.532 106.669 -162.871 79.6643 -1122.23 ENERGY: 2875400 6369.2646 12222.6192 5011.3972 244.0941 -113597.8517 1520.6044 1.4915 0.0000 35288.8090 -52939.5717 309.1786 -88228.3808 -52752.5913 309.3498 -11601.2827 362.6838 454712.4561 -34.4854 -31.8486 SMD 2875500 -15.9027 -6.76614 -22.4218 0 0 -331.849 PRESSURE: 2875500 -11178.9 -43.2364 -538.034 -43.2364 -12320.6 111.056 -534.486 86.8487 -13063 GPRESSURE: 2875500 680.467 13.1775 -413.015 229.21 -28.5968 19.5063 -464.433 -72.8439 -1246.28 PRESSAVG: 2875500 829.978 104.005 -98.7631 104.005 354.597 125.132 -93.0877 99.8284 -1143.49 GPRESSAVG: 2875500 826.719 116.918 -111.126 95.1909 348.646 128.052 -80.5749 104.953 -1138.81 ENERGY: 2875500 6341.5655 12274.8979 5061.5497 228.7700 -113329.3902 1193.2423 1.3196 0.0000 35323.3786 -52904.6666 309.4815 -88228.0453 -52709.4151 309.3757 -12187.5023 -198.1362 456051.3259 13.6965 12.1849 SMD 2875600 -15.8873 -6.83577 -22.5638 0 0 -282.841 PRESSURE: 2875600 -11430.3 -4.22635 -578.934 -4.22635 -11636.7 188.394 -576.819 182.572 -12867 GPRESSURE: 2875600 537.447 63.9003 -534.681 -42.7268 415.675 13.8516 -259.535 85.6239 -1096.12 PRESSAVG: 2875600 771.408 34.0742 -153.525 34.0742 222.032 31.391 -149.984 16.0129 -978.326 GPRESSAVG: 2875600 773.733 35.0176 -143.054 37.8889 222.423 32.9111 -162.288 6.99846 -973.257 ENERGY: 2875600 6429.1618 12221.5021 5054.3120 244.6466 -113074.4831 1120.0626 0.8917 0.0000 35186.1498 -52817.7564 308.2792 -88003.9062 -52637.5233 309.3600 -11977.9953 -47.6652 455971.2304 5.0381 7.6328 SMD 2875700 -15.1607 -6.42991 -22.918 0 0 -160.159 PRESSURE: 2875700 -11585 136.042 -280.402 136.042 -11593.1 74.5446 -281.894 57.5079 -12372.1 GPRESSURE: 2875700 576.097 188.235 -107.945 184.29 520.88 -163.982 -131.009 -52.6833 -415.757 PRESSAVG: 2875700 690.049 -2.32571 -20.9541 -2.32571 262.814 58.8472 -22.8638 45.3755 -981.32 GPRESSAVG: 2875700 688.832 -8.27892 -21.5529 -9.74182 260.346 66.5285 -22.8744 54.493 -992.692 ENERGY: 2875700 6479.4027 12181.8851 5079.2398 244.9477 -113225.2143 1238.3869 0.7723 0.0000 35111.6537 -52888.9260 307.6265 -88000.5797 -52710.4864 309.5536 -11850.0547 227.0732 455674.7094 -9.4857 -14.5047 SMD 2875800 -14.5775 -6.49222 -22.7258 0 0 -227.251 PRESSURE: 2875800 -11859.3 103.488 -291.66 103.488 -11949.8 -138.647 -289.909 -145.56 -13138.5 GPRESSURE: 2875800 584.491 63.9901 -115.52 60.3977 379.815 57.2911 -83.2326 203.056 -723.183 PRESSAVG: 2875800 688.508 -28.5949 -164.909 -28.5949 310.462 122.488 -164.058 110.746 -1056.08 GPRESSAVG: 2875800 694.11 -23.7413 -169.554 -24.6507 315.755 113.996 -162.104 121.195 -1049.65 ENERGY: 2875800 6412.1981 12113.9876 5091.3083 245.9914 -113562.2794 1416.1035 1.1000 0.0000 35419.0232 -52862.5674 310.3195 -88281.5905 -52669.8307 309.8478 -12315.8798 80.3741 455617.7468 -19.0359 -13.2629 SMD 2875900 -14.7594 -6.85942 -22.6596 0 0 -250.626 PRESSURE: 2875900 -11388.4 160.364 6.03271 160.364 -12202.8 31.4444 12.0684 29.3698 -13145.4 GPRESSURE: 2875900 1168.28 -71.2236 -56.5725 50.7539 328.091 251.73 -85.5704 73.1586 -875.107 PRESSAVG: 2875900 827.619 -6.52761 -130.905 -6.52761 321.074 158.334 -126.625 158.525 -1148.05 GPRESSAVG: 2875900 823.89 -12.1935 -130.044 -11.6098 322.171 159.878 -125.88 147.494 -1146.67 ENERGY: 2875900 6495.4196 12196.7433 5043.4648 254.5854 -113763.7382 1495.7111 0.5305 0.0000 35407.4940 -52869.7895 310.2184 -88277.2835 -52680.0623 310.7892 -12245.5207 207.0888 454757.2526 0.2145 -0.2044 SMD 2876000 -14.9195 -6.81243 -22.6074 0 0 -269.109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2876000 -11706.8 13.9622 19.7456 13.9622 -12510.1 326.405 23.7946 322.57 -13510.9 GPRESSURE: 2876000 593.834 -188.559 -105.679 -163.8 -220.897 205.139 -90.5962 127.329 -1492.61 PRESSAVG: 2876000 752.128 11.6985 -46.2474 11.6985 355.664 141.429 -40.1038 136.973 -1063.47 GPRESSAVG: 2876000 752.172 9.19245 -47.608 7.53361 351.349 132.198 -42.7354 135.208 -1065.94 TIMING: 2876000 CPU: 37088.8, 0.0229251/step Wall: 37088.8, 0.0229251/step, 27.9113 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2876000 6418.3873 12276.6277 5007.1670 257.5145 -113028.7084 872.6005 1.1357 0.0000 35244.4661 -52950.8096 308.7901 -88195.2756 -52760.6515 309.7866 -12575.9423 -373.2229 456752.8967 14.7755 12.5259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2876000 WRITING COORDINATES TO DCD FILE AT STEP 2876000 WRITING COORDINATES TO RESTART FILE AT STEP 2876000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2876000 FINISHED WRITING RESTART VELOCITIES SMD 2876100 -15.2175 -6.86868 -22.7731 0 0 -211.89 PRESSURE: 2876100 -10992.9 -154.464 166.97 -154.464 -11959.8 542.006 173.088 548.43 -13250.2 GPRESSURE: 2876100 1034.66 -266.488 205.929 -168.813 484.498 397.533 238.632 428.114 -1051.18 PRESSAVG: 2876100 866.526 76.7105 -53.38 76.7105 368.105 209.504 -50.8014 208.52 -1287.73 GPRESSAVG: 2876100 865.653 75.0231 -53.1825 88.7648 362.989 213.184 -43.7081 194.415 -1279.03 ENERGY: 2876100 6460.6238 12185.6768 5035.2918 243.6862 -113343.8155 1309.3021 1.2903 0.0000 35188.1541 -52919.7903 308.2967 -88107.9444 -52733.2167 309.3756 -12067.6685 155.9926 456031.3065 -17.6992 -16.7946 SMD 2876200 -15.2332 -7.09643 -22.7304 0 0 -227.067 PRESSURE: 2876200 -11268.6 -24.667 -58.0693 -24.667 -12436.9 356.551 -49.13 354.126 -13358.8 GPRESSURE: 2876200 742.542 175.486 -56.9553 64.9218 -204.698 246.005 -140.415 261.453 -1453.3 PRESSAVG: 2876200 764.876 -45.3504 -85.7841 -45.3504 314.812 134.92 -77.8301 134.815 -1076.33 GPRESSAVG: 2876200 761.993 -36.5961 -80.3751 -43.5364 320.533 138.567 -88.9151 149.178 -1089.98 ENERGY: 2876200 6449.1403 12218.0206 4994.8115 247.6732 -113314.9534 1122.3299 1.4376 0.0000 35401.0250 -52880.5155 310.1618 -88281.5404 -52694.1214 310.4217 -12354.7810 -305.1526 456068.6340 1.1182 -2.4855 SMD 2876300 -15.1401 -6.51237 -22.7043 0 0 -236.467 PRESSURE: 2876300 -10733.7 -307.45 62.9545 -307.45 -11490.4 418.057 70.8044 417.037 -13184.4 GPRESSURE: 2876300 1101.19 -104.232 279.204 -226.797 542.575 281.341 115.604 343.354 -1191.65 PRESSAVG: 2876300 767.083 33.5947 7.79122 33.5947 348.578 127.093 14.8448 127.248 -1115.76 GPRESSAVG: 2876300 767.743 29.7392 9.2902 30.6318 347.706 121.51 23.3176 124.783 -1114.61 ENERGY: 2876300 6457.1919 12134.2988 4977.9405 254.4496 -113379.4661 1148.2439 0.7172 0.0000 35386.2086 -53020.4157 310.0320 -88406.6244 -52837.6559 310.1679 -11802.8171 150.7061 455204.9189 -0.0337 0.2807 SMD 2876400 -15.2027 -6.69701 -22.8694 0 0 -179.456 PRESSURE: 2876400 -11697.9 93.2864 50.4134 93.2864 -12119.3 651.11 53.7243 657.132 -13301.3 GPRESSURE: 2876400 266.599 281.272 122.734 175.558 -195.728 392.735 268.054 361.497 -1335.86 PRESSAVG: 2876400 773.737 -59.5467 20.4489 -59.5467 274.556 108.017 25.0368 111.612 -1040.91 GPRESSAVG: 2876400 770.155 -63.151 21.8251 -59.4585 271.742 109.553 25.7052 105.383 -1031.1 ENERGY: 2876400 6411.7688 12177.7980 5012.6052 251.2400 -113014.4995 1038.8975 1.0099 0.0000 35055.4790 -53065.7010 307.1343 -88121.1800 -52881.0114 308.9937 -12372.8219 -421.6640 457034.2844 2.4623 3.5987 SMD 2876500 -15.3949 -6.79358 -22.8626 0 0 -182.157 PRESSURE: 2876500 -10959.1 -415.786 -20.3745 -415.786 -12085.9 470.792 -18.4751 470.566 -12665.6 GPRESSURE: 2876500 1130.72 -208.229 2.8555 -218.295 245.611 412.557 -67.7905 424.171 -455.587 PRESSAVG: 2876500 750.248 -29.2101 -56.8257 -29.2101 202.999 145.312 -55.552 147.355 -1029.09 GPRESSAVG: 2876500 754.045 -27.3943 -59.0214 -28.1207 208.371 152.493 -61.8193 148.05 -1036.62 ENERGY: 2876500 6440.6661 12221.8719 5043.3895 239.5746 -113027.5526 1063.9719 0.9531 0.0000 34968.0596 -53049.0661 306.3684 -88017.1257 -52869.0825 308.2329 -11903.5438 306.9143 456861.4616 -25.2795 -24.7341 SMD 2876600 -15.7704 -6.93685 -22.774 0 0 -213.318 PRESSURE: 2876600 -11824 -331.817 89.6182 -331.817 -12434 253.291 92.7457 245.81 -13127.7 GPRESSURE: 2876600 562.752 15.4372 129.379 -112.191 112.34 159.191 73.0373 206.511 -868.554 PRESSAVG: 2876600 806.265 -49.5191 -90.9635 -49.5191 208.735 200.581 -88.1449 200.16 -1068.03 GPRESSAVG: 2876600 810.789 -53.5951 -80.5006 -53.4834 205.401 197.234 -87.2378 201.177 -1058.78 ENERGY: 2876600 6454.7199 12137.8912 5010.5701 243.8270 -113405.5004 1336.3007 0.7338 0.0000 35146.5841 -53074.8737 307.9325 -88221.4577 -52891.1615 308.1846 -12461.8804 -64.4873 456630.4962 -17.6765 -14.1954 SMD 2876700 -16.1946 -7.37916 -22.8508 0 0 -186.98 PRESSURE: 2876700 -11327.5 -101.876 -77.5396 -101.876 -12597.1 226.783 -82.7663 220.132 -12991.5 GPRESSURE: 2876700 607.776 -84.3192 29.075 -76.2922 -344.764 231.756 -46.662 45.9882 -983.82 PRESSAVG: 2876700 840.987 -70.0244 38.6079 -70.0244 308.855 150.765 37.3324 140.84 -1069.73 GPRESSAVG: 2876700 838.412 -62.7504 34.043 -72.0795 312.777 153.996 34.9092 141.579 -1071.98 ENERGY: 2876700 6264.7269 12149.8855 5051.5083 241.9279 -113082.4741 960.2142 0.8860 0.0000 35277.0933 -53136.2321 309.0760 -88413.3254 -52938.7940 308.6289 -12305.3688 -240.2694 457025.2494 26.7049 26.4012 SMD 2876800 -15.7299 -6.68586 -22.4761 0 0 -317.471 PRESSURE: 2876800 -11300.7 8.50993 95.3162 8.50993 -12170.8 345.061 105.521 334.544 -13225.9 GPRESSURE: 2876800 850.94 -1.6717 138.377 74.4275 135.724 147.996 139.26 315.475 -1119.84 PRESSAVG: 2876800 766.02 4.14584 -68.2762 4.14584 224.473 229.298 -67.0834 220.009 -1049.37 GPRESSAVG: 2876800 762.777 -3.70892 -69.0541 7.30399 225.791 219.967 -65.1132 212.153 -1047.06 ENERGY: 2876800 6417.0125 12205.3970 5009.0938 256.1368 -112890.8452 963.2488 1.9660 0.0000 34940.2530 -53097.7373 306.1248 -88037.9903 -52916.2466 308.0462 -12232.4778 -44.3931 456602.0853 -19.6248 -19.4981 SMD 2876900 -15.026 -6.2239 -22.5686 0 0 -285.688 PRESSURE: 2876900 -11715.8 85.9528 -151.378 85.9528 -12418.8 271.461 -136.652 263.492 -13691.7 GPRESSURE: 2876900 562.14 -14.1701 68.1344 169.966 -21.4111 217.151 34.7929 240.369 -1450.58 PRESSAVG: 2876900 711.546 7.74723 29.3479 7.74723 247.014 105.82 42.0454 95.472 -872.958 GPRESSAVG: 2876900 709.431 9.91698 23.8044 10.6704 241.357 111.653 42.3646 101.484 -878.874 ENERGY: 2876900 6431.8849 12348.7457 4966.3901 238.3872 -113412.7484 1196.5702 2.1238 0.0000 35079.9168 -53148.7296 307.3484 -88228.6464 -52962.2368 308.2656 -12608.7722 -303.2824 455774.5840 28.5340 23.9710 SMD 2877000 -15.3015 -6.52874 -22.6556 0 0 -255.826 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2877000 -11629.5 96.3121 -191.713 96.3121 -12472.5 2.35725 -180.406 5.30849 -13767.9 GPRESSURE: 2877000 287.113 115.575 -206.703 -8.81118 64.4596 -45.121 -161.474 -18.3446 -1754.27 PRESSAVG: 2877000 749.247 57.1075 30.8541 57.1075 375.155 11.9739 43.0954 8.94062 -1086.65 GPRESSAVG: 2877000 746.453 59.1457 29.3199 55.0817 377.446 15.5835 39.8015 10.8238 -1087.84 TIMING: 2877000 CPU: 37111.6, 0.0228265/step Wall: 37111.6, 0.0228265/step, 27.7849 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2877000 6371.7151 12148.6533 4989.4414 244.8625 -113192.1568 1103.7771 0.7463 0.0000 35106.0885 -53226.8725 307.5777 -88332.9610 -53034.4167 308.7052 -12623.3230 -467.5668 455791.6547 12.5854 12.0182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2877000 WRITING COORDINATES TO DCD FILE AT STEP 2877000 WRITING COORDINATES TO RESTART FILE AT STEP 2877000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2877000 FINISHED WRITING RESTART VELOCITIES SMD 2877100 -15.4593 -6.94766 -22.6788 0 0 -248.126 PRESSURE: 2877100 -10683.7 -120.737 -26.9175 -120.737 -11447.4 -238.718 -23.8948 -235.047 -12951.2 GPRESSURE: 2877100 1147.28 72.4338 -143.829 -142.161 758.146 -119.376 -163.32 -117.106 -879.954 PRESSAVG: 2877100 713.281 -7.03343 -41.3819 -7.03343 325.902 41.307 -32.948 46.4359 -1017.17 GPRESSAVG: 2877100 716.123 -2.82817 -41.6331 -9.12922 323.615 42.1418 -36.6995 42.1169 -1018.64 ENERGY: 2877100 6458.1343 12359.7045 5016.3228 256.0356 -113770.3945 1357.0954 0.5701 0.0000 35073.8096 -53248.7222 307.2949 -88322.5318 -53073.8891 308.0103 -11694.1111 341.8244 454648.5765 7.3367 7.0338 SMD 2877200 -16.0099 -6.85602 -22.4018 0 0 -344.702 PRESSURE: 2877200 -11058.2 6.24848 188.013 6.24848 -11594.7 205 192.69 201.062 -13313.3 GPRESSURE: 2877200 1155.94 -3.94561 -10.9252 -123.973 676.001 199.145 -58.1741 119.197 -907.161 PRESSAVG: 2877200 656.196 -75.2904 -73.4777 -75.2904 348.996 72.7146 -67.9405 70.2053 -1032.81 GPRESSAVG: 2877200 666.891 -72.0955 -77.5967 -64.3772 350.323 70.4355 -59.6298 72.1935 -1028.93 ENERGY: 2877200 6426.1139 12079.0298 5069.1356 248.7145 -113652.2861 1343.0057 0.4599 0.0000 35199.9723 -53285.8544 308.4003 -88485.8267 -53102.9856 308.4713 -11988.7625 308.2587 455149.9506 -9.2071 -3.9064 SMD 2877300 -16.2696 -6.62168 -22.1461 0 0 -433.847 PRESSURE: 2877300 -11345.3 -288.451 247.941 -288.451 -11564.7 -187.269 253.791 -202.881 -13164 GPRESSURE: 2877300 832.475 -390.69 -19.4651 -323.247 587.88 9.95603 -85.3557 -59.8646 -943.154 PRESSAVG: 2877300 732.815 -62.199 -110.396 -62.199 365.705 0.59101 -103.802 -9.23832 -1054.86 GPRESSAVG: 2877300 734.658 -61.7533 -98.3544 -65.2492 367.37 -0.354781 -110.214 -7.28766 -1061.34 ENERGY: 2877300 6357.5465 12193.5478 5025.0679 246.9228 -113573.6506 1324.7663 0.8627 0.0000 35192.5937 -53232.3429 308.3356 -88424.9366 -53047.2786 307.9499 -12024.6556 159.0670 454916.8884 14.5540 13.5636 SMD 2877400 -16.0059 -6.3467 -22.4472 0 0 -329.62 PRESSURE: 2877400 -11385.4 -141.192 42.6898 -141.192 -11971.5 65.0831 48.8599 50.7157 -13024.4 GPRESSURE: 2877400 739.1 -116.249 -18.7502 -56.9804 342.174 153.911 178.341 208.206 -1126.2 PRESSAVG: 2877400 657.799 -93.363 -65.4532 -93.363 353.847 -41.2974 -61.1127 -57.1407 -1005.65 GPRESSAVG: 2877400 654.785 -94.1425 -75.6031 -91.5904 351.313 -46.2088 -60.2041 -54.9025 -1003.17 ENERGY: 2877400 6363.0586 12306.2179 5083.7676 260.9602 -113601.9898 1210.9717 0.5810 0.0000 35266.9791 -53109.4536 308.9873 -88376.4327 -52923.2208 308.5162 -12127.0769 -14.9742 455390.5754 2.0000 0.9755 SMD 2877500 -16.5184 -6.65493 -22.5956 0 0 -278.408 PRESSURE: 2877500 -11653.7 -61.593 162.108 -61.593 -12055.8 87.9487 168.675 72.1673 -13012.9 GPRESSURE: 2877500 712.616 76.3354 150.425 11.3389 478.69 144.61 126.621 205.838 -874.226 PRESSAVG: 2877500 645.563 -54.8111 24.1769 -54.8111 353.661 3.68306 30.3122 -11.7102 -1006.31 GPRESSAVG: 2877500 641.744 -49.0905 36.9238 -59.8058 359.811 10.1778 33.5603 -10.2178 -1004.22 ENERGY: 2877500 6358.3414 12315.4745 5046.1198 254.4317 -113447.9497 1309.5839 1.7476 0.0000 35115.3799 -53046.8708 307.6591 -88162.2508 -52862.0568 309.1682 -12240.7937 105.6932 454881.0858 -2.3622 -0.8889 SMD 2877600 -16.7743 -6.77217 -22.8836 0 0 -178.698 PRESSURE: 2877600 -11335.8 -301.253 -23.1804 -301.253 -12132.3 -269.445 -19.1089 -279.265 -13282.4 GPRESSURE: 2877600 966.925 -175.931 1.66287 -73.2498 573.609 -172.282 -8.38258 58.8406 -1033.62 PRESSAVG: 2877600 605.494 -23.3732 53.5932 -23.3732 375.733 153.822 59.1704 142.538 -1032.85 GPRESSAVG: 2877600 605.939 -22.6153 44.9756 -28.3489 363.665 160.354 58.2979 137.613 -1036.85 ENERGY: 2877600 6383.6428 12296.9431 5059.9572 265.6958 -113410.7455 1197.1209 0.8618 0.0000 35057.0756 -53149.4482 307.1483 -88206.5238 -52970.3753 309.2720 -12250.1652 168.9698 454924.2016 -17.2072 -22.4157 SMD 2877700 -16.5379 -6.93784 -22.5282 0 0 -302.523 PRESSURE: 2877700 -12217.9 73.6807 390.505 73.6807 -12056.9 -74.886 390.797 -84.3083 -13823.7 GPRESSURE: 2877700 283.804 23.6705 239.416 -76.0886 268.224 -83.5357 220.109 138.44 -1510.54 PRESSAVG: 2877700 713.051 18.3179 139.993 18.3179 361.894 103.486 142.745 93.1156 -1064.22 GPRESSAVG: 2877700 717.549 12.9491 137.405 22.5817 363.327 89.0814 131.831 97.3353 -1064.18 ENERGY: 2877700 6349.6051 12271.7331 5010.4606 245.4599 -113134.0274 1009.2929 1.1645 0.0000 35250.7767 -52995.5347 308.8454 -88246.3114 -52811.0260 309.0327 -12699.5203 -319.5042 456354.6003 3.5733 5.5652 SMD 2877800 -16.2145 -6.62516 -22.7712 0 0 -218.438 PRESSURE: 2877800 -11815.9 60.3528 93.6878 60.3528 -12120.5 95.1864 92.9739 83.733 -13244.7 GPRESSURE: 2877800 465.725 234.83 49.376 82.8049 8.7599 264.435 19.0084 336.267 -1214.33 PRESSAVG: 2877800 674.583 -16.4994 25.5164 -16.4994 405.572 73.433 23.7004 65.4846 -966.144 GPRESSAVG: 2877800 666.514 -24.3877 23.6636 -21.2229 409.921 75.9423 28.2772 69.5739 -964.887 ENERGY: 2877800 6425.4091 12223.0760 5044.7346 263.3035 -113583.3706 1309.5321 1.6776 0.0000 35375.5922 -52940.0455 309.9389 -88315.6377 -52756.8254 308.7465 -12393.7060 -246.6162 455977.2752 38.0037 37.1829 SMD 2877900 -16.3871 -6.58845 -23.0236 0 0 -131.117 PRESSURE: 2877900 -11269.4 -49.5357 199.428 -49.5357 -11557.5 18.2076 194.844 7.98254 -12331.8 GPRESSURE: 2877900 968.248 52.771 23.8112 153.675 570.313 37.6858 -18.8725 -19.8322 -318.095 PRESSAVG: 2877900 551.186 36.6079 -59.2678 36.6079 348.787 84.8863 -62.7032 76.3464 -975.85 GPRESSAVG: 2877900 556.303 40.7044 -53.0002 45.332 346.897 94.6987 -58.5002 66.2114 -974.766 ENERGY: 2877900 6364.2412 12314.4919 5022.0701 253.4554 -113365.1669 1138.4245 1.1920 0.0000 35389.3553 -52881.9366 310.0595 -88271.2919 -52695.7734 309.4498 -11719.5761 406.8224 455315.6707 -25.2925 -23.8556 SMD 2878000 -16.6552 -6.38752 -23.1511 0 0 -87.1475 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2878000 -11416.7 -323.393 -210.31 -323.393 -12437.7 307.376 -223.921 297.616 -12801.2 GPRESSURE: 2878000 765.102 -236.33 -176.304 -99.4881 100.197 298.12 -110.488 486.167 -727.146 PRESSAVG: 2878000 635.913 -113.196 -40.348 -113.196 244.564 71.1731 -47.092 64.1032 -965.396 GPRESSAVG: 2878000 639.762 -120.179 -50.0989 -110.111 247.123 57.7112 -46.7328 65.1192 -968.198 TIMING: 2878000 CPU: 37134.5, 0.0229088/step Wall: 37134.5, 0.0229088/step, 27.8787 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2878000 6442.9223 12117.0154 5029.7356 244.8258 -113420.0035 1317.2127 2.3629 0.0000 35353.1077 -52912.8211 309.7419 -88265.9288 -52730.4361 308.9578 -12218.5199 46.0509 455432.3487 -28.3062 -27.1045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2878000 WRITING COORDINATES TO DCD FILE AT STEP 2878000 WRITING COORDINATES TO RESTART FILE AT STEP 2878000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2878000 FINISHED WRITING RESTART VELOCITIES SMD 2878100 -16.6829 -6.08986 -23.0643 0 0 -117.65 PRESSURE: 2878100 -11500.7 259.878 -220.123 259.878 -11992.3 110.8 -229.863 98.8351 -13373.1 GPRESSURE: 2878100 686.273 81.9976 -334.796 239.485 530.872 270.687 -160.331 416.223 -1197.75 PRESSAVG: 2878100 728.016 -52.4267 -53.0071 -52.4267 400.735 89.4546 -63.2916 80.992 -1015.39 GPRESSAVG: 2878100 727.527 -53.8303 -40.9906 -64.2429 408.357 98.6442 -65.8545 85.017 -1016.17 ENERGY: 2878100 6451.7786 12262.3391 5017.3769 227.5429 -113743.1783 1482.0121 1.6319 0.0000 35347.7678 -52952.7290 309.6952 -88300.4968 -52768.6387 310.0665 -12288.7021 6.4667 457008.4248 37.7874 39.9031 SMD 2878200 -16.7494 -6.29113 -22.5703 0 0 -289.633 PRESSURE: 2878200 -10974.7 331.612 -268.451 331.612 -11482.9 252.559 -268.055 234.543 -13345.5 GPRESSURE: 2878200 1134.98 225.571 -94.215 155.475 623.593 235.159 -123.364 200.993 -981.424 PRESSAVG: 2878200 698.223 8.43126 -16.7399 8.43126 334.122 136.171 -20.3731 121.575 -1144.19 GPRESSAVG: 2878200 697.644 11.3907 -26.1705 14.4587 320.067 125.627 -14.051 121.502 -1136.72 ENERGY: 2878200 6360.2571 12302.7667 5025.0131 250.7426 -113770.8918 1445.0501 0.9832 0.0000 35255.5684 -53130.5106 308.8874 -88386.0790 -52948.4284 309.6524 -11934.3483 259.0500 456336.8906 -37.2817 -39.6682 SMD 2878300 -16.8977 -6.26856 -22.4494 0 0 -331.976 PRESSURE: 2878300 -11875.7 -136.541 -38.981 -136.541 -12059.4 -50.4329 -38.3854 -67.7851 -13344.8 GPRESSURE: 2878300 601.034 -347.162 181.901 -110.756 18.3159 27.4871 61.1115 -85.6101 -1126.39 PRESSAVG: 2878300 760.333 -16.5571 89.6241 -16.5571 273.978 157.778 88.9077 139.306 -1046.81 GPRESSAVG: 2878300 758.244 -25.4008 85.5871 -19.3733 278.835 160.407 83.5683 132.963 -1045.79 ENERGY: 2878300 6439.9041 12180.5991 5072.3013 249.0521 -113641.6543 1329.3523 1.0174 0.0000 35194.4135 -53175.0145 308.3516 -88369.4281 -52993.5694 309.4420 -12426.6312 -169.0136 457946.7329 -4.1648 -2.9046 SMD 2878400 -17.0652 -6.14469 -22.854 0 0 -191.759 PRESSURE: 2878400 -12345 189.433 90.9595 189.433 -11665.5 238.096 94.606 220.832 -13465.7 GPRESSURE: 2878400 176.107 94.8692 110.109 98.133 516.511 195.74 48.3452 25.8918 -1121.07 PRESSAVG: 2878400 643.367 -80.9818 -60.164 -80.9818 397.625 129.538 -57.0628 109.826 -1098.65 GPRESSAVG: 2878400 645.224 -76.3348 -50.5986 -84.0041 403.069 135.513 -61.9718 113.553 -1106.04 ENERGY: 2878400 6445.3836 12205.5556 5100.8757 243.0413 -113435.3788 1217.1575 1.1612 0.0000 34992.3972 -53229.8067 306.5816 -88222.2039 -53041.3088 308.0594 -12492.1079 -142.8184 457777.2959 -19.2212 -19.2496 SMD 2878500 -17.0769 -6.26678 -22.3305 0 0 -373.957 PRESSURE: 2878500 -11419.6 -150.354 16.391 -150.354 -12134.1 427.092 15.3952 409.21 -13328.8 GPRESSURE: 2878500 657.977 -199.65 15.729 -280.112 166.456 161.786 116.062 304.829 -799.673 PRESSAVG: 2878500 717.911 -2.14481 60.6086 -2.14481 397.231 179.298 63.1341 163.657 -1096.22 GPRESSAVG: 2878500 709.257 -0.383776 60.1263 11.5936 391.315 190.096 70.559 160.054 -1093.76 ENERGY: 2878500 6481.4462 12119.6884 5009.1049 234.7121 -113459.0760 1153.0116 1.5964 0.0000 35313.3531 -53146.1634 309.3936 -88459.5164 -52960.9861 308.1418 -12294.1584 8.2531 456337.7392 6.3066 2.2697 SMD 2878600 -16.8557 -6.20195 -22.9742 0 0 -150.691 PRESSURE: 2878600 -11809.8 203.896 -322.227 203.896 -12017.4 9.00261 -321.918 -9.79198 -13464.8 GPRESSURE: 2878600 271.413 -84.6128 -161.951 -211.682 57.2324 83.8861 -187.568 46.3805 -1256.41 PRESSAVG: 2878600 695.823 -77.882 25.1982 -77.882 383.373 208.724 23.2296 190.785 -1019.07 GPRESSAVG: 2878600 696.809 -80.115 17.9523 -81.697 379.801 197.104 22.9504 184.212 -1027.12 ENERGY: 2878600 6284.1443 12151.5675 5058.6336 219.0379 -113412.7294 1125.2189 1.0223 0.0000 35424.7958 -53148.3091 310.3700 -88573.1049 -52952.7912 308.4718 -12430.6505 -309.2540 456946.8524 20.0435 16.4978 SMD 2878700 -16.5808 -6.24257 -22.719 0 0 -239.699 PRESSURE: 2878700 -11237.2 59.669 58.9103 59.669 -11488.6 85.9291 63.1483 65.7755 -12552.7 GPRESSURE: 2878700 868.635 -74.573 166.685 -140.229 578.547 78.496 229.19 229.841 -528.451 PRESSAVG: 2878700 683.244 6.03487 41.729 6.03487 372.371 150.843 47.522 128.938 -1065.99 GPRESSAVG: 2878700 685.9 13.6576 39.2591 12.7101 367.042 154.837 46.0775 145.275 -1058.2 ENERGY: 2878700 6372.9635 12018.9325 5007.2577 247.6433 -113287.4436 1263.8564 1.1537 0.0000 35176.0203 -53199.6163 308.1904 -88375.6366 -53010.3642 308.4281 -11759.4725 306.2437 456980.4650 -3.4584 -1.7535 SMD 2878800 -16.476 -6.32311 -23.0776 0 0 -115.458 PRESSURE: 2878800 -11470.7 -199.872 156.3 -199.872 -12282.1 228.926 159.428 210.749 -13220.2 GPRESSURE: 2878800 452.841 -44.4486 373.787 -267.717 -80.2491 369.687 158.932 327.746 -1055.2 PRESSAVG: 2878800 614.553 -22.7954 -61.4498 -22.7954 382.663 186.006 -55.7598 164.619 -849.873 GPRESSAVG: 2878800 618.251 -19.3322 -67.5645 -33.0304 388.203 186.373 -45.5181 154.437 -852.705 ENERGY: 2878800 6479.7263 12320.3355 5017.0243 265.2223 -113581.7419 1126.9364 0.8991 0.0000 35189.9093 -53181.6887 308.3121 -88371.5980 -52993.2151 308.2145 -12324.3125 -227.5362 456673.9686 49.1148 51.2497 SMD 2878900 -16.4752 -5.9702 -22.6921 0 0 -249.747 PRESSURE: 2878900 -10769 -241.938 85.7375 -241.938 -11689.1 135.033 88.9458 126.433 -12727.1 GPRESSURE: 2878900 1145.07 -78.3329 156.73 -282.008 462.7 247.857 143.411 85.1042 -889.393 PRESSAVG: 2878900 644.242 21.5245 -10.7843 21.5245 342.453 184.185 -8.89382 169.764 -1026.59 GPRESSAVG: 2878900 646.55 27.1261 -0.221416 28.4819 347.545 182.104 -22.3328 173.306 -1025.06 ENERGY: 2878900 6344.8143 12221.8972 5053.3319 244.9042 -113398.3218 1150.6171 0.2585 0.0000 35120.0379 -53262.4607 307.6999 -88382.4986 -53070.0076 308.3097 -11728.3782 239.4599 457009.5462 -13.2967 -10.3210 SMD 2879000 -16.8703 -5.65802 -22.7805 0 0 -219.363 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2879000 -11975 19.9792 -148.989 19.9792 -12339.1 66.416 -142.591 59.6859 -12974.5 GPRESSURE: 2879000 218.359 -13.1605 -186.133 71.8306 -114.191 264.244 117.656 195.209 -1238.57 PRESSAVG: 2879000 675.785 -65.0697 -3.25039 -65.0697 299.072 208.637 2.97587 203.735 -1042.17 GPRESSAVG: 2879000 676.302 -82.3885 -8.67685 -50.2148 303.216 208.725 9.35438 198.563 -1046.48 TIMING: 2879000 CPU: 37157.4, 0.0228647/step Wall: 37157.4, 0.0228647/step, 27.8187 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2879000 6396.8021 12153.3434 5076.1842 246.7232 -113710.9779 1244.9288 0.9068 0.0000 35347.4505 -53244.6390 309.6924 -88592.0894 -53053.8829 308.5691 -12429.5632 -378.1326 456154.5531 -22.4381 -22.3208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2879000 WRITING COORDINATES TO DCD FILE AT STEP 2879000 WRITING COORDINATES TO RESTART FILE AT STEP 2879000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2879000 FINISHED WRITING RESTART VELOCITIES SMD 2879100 -17.0376 -5.93496 -23.1859 0 0 -78.9087 PRESSURE: 2879100 -11738.8 -169.227 259.885 -169.227 -12283.7 130.219 260.181 105.182 -13118 GPRESSURE: 2879100 713.846 -23.0011 74.3348 96.8962 158.687 17.1671 118.019 101.123 -949.307 PRESSAVG: 2879100 738.534 57.1592 24.0004 57.1592 298.797 215.676 25.8236 200.693 -1056.4 GPRESSAVG: 2879100 742.8 71.7164 28.3511 37.786 292.424 212.238 22.9756 210.947 -1050.84 ENERGY: 2879100 6413.0231 12166.8342 5056.6501 247.9138 -113634.8565 1176.8929 1.7836 0.0000 35433.6296 -53138.1292 310.4474 -88571.7588 -52953.6337 309.2478 -12380.1775 -25.5915 456031.4350 -6.3559 -5.2065 SMD 2879200 -16.809 -6.30363 -22.7722 0 0 -222.97 PRESSURE: 2879200 -11525.7 -166.876 48.0881 -166.876 -11956.3 256.703 56.3038 237.615 -14035.4 GPRESSURE: 2879200 396.936 56.4624 -40.8107 -62.086 243.769 74.8095 70.2739 184.256 -1694.31 PRESSAVG: 2879200 788.757 5.90364 -1.41094 5.90364 248.584 215.315 3.59572 193.541 -1024.94 GPRESSAVG: 2879200 778.952 0.579351 -7.0673 5.26927 254.409 210.387 0.81535 179.72 -1027.79 ENERGY: 2879200 6481.3423 12289.8963 5007.4496 242.4039 -113630.2630 1266.1711 1.1426 0.0000 35253.7440 -53088.1132 308.8714 -88341.8572 -52897.6366 309.4282 -12505.7937 -351.2031 456433.1239 4.1349 1.8576 LDB: ============= START OF LOAD BALANCING ============== 37169.6 LDB: ============== END OF LOAD BALANCING =============== 37169.6 SMD 2879300 -16.7409 -6.67007 -22.7338 0 0 -236.644 PRESSURE: 2879300 -11549.5 -139.845 -104.778 -139.845 -12192.2 -66.4161 -102.962 -89.5361 -12933.8 GPRESSURE: 2879300 778.048 152.445 14.7892 -201.221 274.591 -62.3778 -183.595 -91.3644 -780.788 PRESSAVG: 2879300 838.301 53.1818 26.3036 53.1818 341.678 73.7902 33.5885 52.5623 -1164.07 GPRESSAVG: 2879300 833.933 50.8178 42.2278 51.2422 340.388 86.0085 33.0782 54.5408 -1158.22 ENERGY: 2879300 6427.6888 12159.6522 5049.2572 263.0299 -113530.6736 1255.2889 1.2973 0.0000 35272.7422 -53101.7170 309.0378 -88374.4592 -52916.9821 309.4856 -12225.1449 90.6171 456193.9136 5.3022 5.3673 LDB: ============= START OF LOAD BALANCING ============== 37171.9 LDB: TIME 37171.9 LOAD: AVG 1.50657 MAX 1.55163 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22421 LDB: TIME 37171.9 LOAD: AVG 1.50657 MAX 1.55163 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22421 LDB: ============== END OF LOAD BALANCING =============== 37171.9 SMD 2879400 -16.918 -7.16783 -22.5657 0 0 -295.379 PRESSURE: 2879400 -11524.8 -61.9399 351.236 -61.9399 -11746 241.174 356.582 221.796 -12949.1 GPRESSURE: 2879400 1010.27 -114.037 127.379 1.37151 559.344 195.581 287.549 264.904 -771.349 PRESSAVG: 2879400 654.207 72.7152 -14.6007 72.7152 308.806 110.972 -9.4141 89.5344 -1079.76 GPRESSAVG: 2879400 662.621 64.8511 -18.7041 65.4123 311.262 101.236 3.09231 98.4864 -1083.46 ENERGY: 2879400 6447.1945 12261.9101 5068.1291 255.8264 -113859.3020 1569.7038 0.8189 0.0000 35061.7275 -53193.9916 307.1890 -88255.7191 -53018.2593 308.8156 -12073.2914 266.0873 454911.1752 -38.9160 -36.5242 SMD 2879500 -16.5654 -7.05016 -22.5885 0 0 -287.834 PRESSURE: 2879500 -11231.1 -253.975 35.1 -253.975 -11843.1 -74.5287 46.4625 -89.5169 -12461.8 GPRESSURE: 2879500 946.007 -100.625 94.291 -85.7547 438.482 0.344154 -85.2466 -64.6189 -429.204 PRESSAVG: 2879500 755.113 -25.6736 70.4761 -25.6736 336.393 42.3798 77.3729 25.9402 -966.709 GPRESSAVG: 2879500 754.744 -24.0429 71.1635 -4.49089 330.452 52.7778 77.5027 19.6277 -967.01 ENERGY: 2879500 6443.8805 12321.7831 5028.9460 252.7870 -113722.1787 1326.6410 0.8944 0.0000 35022.8857 -53324.3609 306.8487 -88347.2466 -53145.5327 309.0494 -11845.3558 318.4285 455895.1542 41.5989 39.3955 SMD 2879600 -16.716 -6.82454 -22.704 0 0 -248.057 PRESSURE: 2879600 -11641.3 99.521 79.6861 99.521 -11986.9 -295.472 96.693 -297.09 -13573.2 GPRESSURE: 2879600 548.596 -120.166 239.508 118.351 253.644 -338.81 159.364 -251.532 -1371.53 PRESSAVG: 2879600 664.594 -33.1928 12.2606 -33.1928 349.316 80.1797 26.6882 76.6272 -1078.51 GPRESSAVG: 2879600 667.403 -27.4149 2.10087 -44.0157 353.532 74.5416 24.6369 88.8136 -1077.27 ENERGY: 2879600 6347.0355 12197.0648 5062.0210 252.7297 -113499.5062 1171.3873 0.7951 0.0000 35189.9943 -53278.4785 308.3128 -88468.4727 -53090.7684 308.2832 -12400.4597 -189.7620 456149.7845 -21.5337 -18.7773 SMD 2879700 -16.5081 -7.019 -22.8837 0 0 -185.963 PRESSURE: 2879700 -11798.8 126.3 -497.464 126.3 -12339.4 68.1512 -490.179 63.8315 -13131.9 GPRESSURE: 2879700 675.133 -186.973 -182.938 -41.1559 114.992 36.4125 -150.728 -33.8714 -981.4 PRESSAVG: 2879700 705.78 50.3819 -42.5544 50.3819 229.743 82.5269 -29.7331 81.5504 -1015.73 GPRESSAVG: 2879700 705.597 55.4685 -22.7491 49.8916 230.007 89.4926 -33.3878 77.0035 -1019.6 ENERGY: 2879700 6350.9270 12215.5367 5073.8422 233.9884 -113765.5501 1330.2376 0.8458 0.0000 35309.3875 -53250.7849 309.3589 -88560.1724 -53063.0131 308.3498 -12423.3747 -63.7582 455753.5924 -26.7369 -27.9977 SMD 2879800 -16.0964 -7.02644 -22.8275 0 0 -205.828 PRESSURE: 2879800 -12036.2 16.9654 -193.809 16.9654 -11724.1 -79.356 -190.335 -95.0539 -12862.8 GPRESSURE: 2879800 567.798 -77.3488 -120.818 -37.5109 647.654 -47.6784 -96.1942 226.535 -856.387 PRESSAVG: 2879800 710.52 -127.089 -27.7443 -127.089 361.108 196.117 -24.3696 187.538 -1092.98 GPRESSAVG: 2879800 708.186 -137.697 -41.5669 -123.821 346.921 189.051 -15.9196 192.273 -1094.92 ENERGY: 2879800 6409.1602 12149.4834 5045.0374 258.0968 -113704.7905 1293.4307 0.8262 0.0000 35294.0246 -53254.7312 309.2243 -88548.7558 -53064.3155 308.7924 -12207.6991 119.6881 456795.1635 -7.1182 -13.2702 SMD 2879900 -15.7327 -7.03102 -22.5592 0 0 -299.379 PRESSURE: 2879900 -12128 -493.703 -83.9301 -493.703 -11797.9 -72.2526 -76.5079 -85.6709 -13758.2 GPRESSURE: 2879900 281.529 -480.406 7.26665 -447.759 412.234 47.4391 -53.7629 15.494 -1724.87 PRESSAVG: 2879900 690.44 -168.133 -108.718 -168.133 341.996 68.5638 -101.546 56.5107 -1090.46 GPRESSAVG: 2879900 690.118 -155.358 -102.741 -167.577 349.6 61.5501 -116.338 51.483 -1095.31 ENERGY: 2879900 6416.9033 12103.1625 5023.3310 254.4540 -113496.3389 1126.7096 1.4704 0.0000 35252.3165 -53317.9915 308.8589 -88570.3080 -53128.0018 308.0964 -12561.3621 -343.7011 456449.7457 -19.3412 -18.5291 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2880000 -15.9918 -7.15055 -22.8546 0 0 -197.126 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2880000 -11252.3 -312.088 -292.086 -312.088 -11647.3 -117.485 -292.856 -127.087 -13030.8 GPRESSURE: 2880000 1106.96 -306.236 -147.685 -280.151 619.485 -186.295 -65.9744 -37.2141 -800.827 PRESSAVG: 2880000 675.264 -48.9089 -85.836 -48.9089 366.841 74.6343 -81.9263 64.6215 -1030.12 GPRESSAVG: 2880000 669.297 -42.7836 -90.9521 -53.3554 364.676 81.282 -77.7367 59.1586 -1023.19 TIMING: 2880000 CPU: 37180.4, 0.0230261/step Wall: 37180.4, 0.0230261/step, 28.0087 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880000 6435.7060 12252.6061 5034.7451 247.6971 -113758.1032 1499.5138 1.3762 0.0000 34946.3086 -53340.1501 306.1778 -88286.4588 -53152.9835 308.5408 -11976.8049 308.5404 454521.9996 3.9950 3.5930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2880000 WRITING COORDINATES TO DCD FILE AT STEP 2880000 WRITING COORDINATES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART VELOCITIES SMD 2880100 -16.3857 -7.00781 -22.8221 0 0 -208.763 PRESSURE: 2880100 -12068.4 -301.613 -274.113 -301.613 -11785.7 261.406 -266.499 256.243 -13159.8 GPRESSURE: 2880100 200.66 -214.128 -152.144 -102.083 249.157 290.412 -286.2 110.324 -1396.86 PRESSAVG: 2880100 687.159 -153.15 -16.0106 -153.15 389.401 49.95 -14.7218 44.8069 -1015.88 GPRESSAVG: 2880100 692.057 -160.3 -22.5101 -149.633 390.511 43.9374 -9.89729 45.0797 -1019.13 ENERGY: 2880100 6376.3276 12146.6836 4999.7751 239.5259 -113458.4445 1075.1611 1.3726 0.0000 35271.7599 -53347.8386 309.0292 -88619.5985 -53157.6154 308.3401 -12337.9732 -315.6807 455957.1973 20.2278 21.1447 SMD 2880200 -16.424 -7.28485 -22.6789 0 0 -258.853 PRESSURE: 2880200 -11642.7 -525.941 59.6946 -525.941 -11427.6 3.02326 68.7858 -5.82437 -12997.3 GPRESSURE: 2880200 716.149 71.4288 138.372 -37.2713 419.993 23.1954 209.171 12.5711 -1335.07 PRESSAVG: 2880200 602.327 -144.071 -39.202 -144.071 395.665 91.0813 -29.0509 81.841 -979.223 GPRESSAVG: 2880200 607.041 -146.123 -39.1787 -138.641 393.653 97.7124 -34.101 88.6772 -976.24 ENERGY: 2880200 6313.4135 12290.5565 5026.3080 247.5598 -113685.2106 1289.5657 0.4477 0.0000 35154.6261 -53362.7333 308.0030 -88517.3594 -53177.7760 308.3744 -12022.5233 -66.3098 455267.6986 6.2564 8.1515 SMD 2880300 -16.2822 -7.16327 -22.7207 0 0 -244.678 PRESSURE: 2880300 -11581.3 -377.703 243.365 -377.703 -12095.8 3.93684 245.133 -0.679119 -13031.7 GPRESSURE: 2880300 735.012 -267.448 158.295 -154.547 239.829 194.229 217.808 118.352 -933.199 PRESSAVG: 2880300 806.392 -152.188 57.1142 -152.188 306.194 88.8394 61.5902 80.2044 -1151.38 GPRESSAVG: 2880300 816.359 -155.038 59.8045 -159.378 309.508 88.769 58.8903 83.3452 -1150.28 ENERGY: 2880300 6321.9725 12368.6517 5053.1337 233.4152 -113733.0135 1285.9480 0.8113 0.0000 35141.4713 -53327.6099 307.8877 -88469.0813 -53139.3800 308.7361 -12236.2999 13.8806 455295.6659 -12.9319 -8.1366 SMD 2880400 -16.2135 -7.35342 -22.9923 0 0 -150.663 PRESSURE: 2880400 -11146.5 -207.58 209.699 -207.58 -11903.1 26.8841 207.755 27.3221 -13486.1 GPRESSURE: 2880400 1058.04 -56.9191 153.474 -59.637 500.387 233.565 185.018 266.664 -1215.37 PRESSAVG: 2880400 734.823 -151.567 70.4931 -151.567 336.637 136.034 72.2123 133.12 -1041.57 GPRESSAVG: 2880400 726.035 -151.267 72.0231 -148.241 332.905 129.352 68.0584 133.95 -1036.15 ENERGY: 2880400 6402.7385 12257.4728 4962.3907 247.2903 -113908.0880 1408.1152 0.5390 0.0000 35342.7342 -53286.8074 309.6511 -88629.5415 -53112.2251 308.2937 -12178.5674 114.3495 455150.7034 9.9624 7.5951 SMD 2880500 -16.0215 -7.24541 -23.214 0 0 -74.012 PRESSURE: 2880500 -11952.4 -90.9549 42.1922 -90.9549 -11618.4 -91.7839 36.5033 -88.4948 -13422.8 GPRESSURE: 2880500 626.675 90.4404 46.4889 113.858 774.647 -26.1693 -183.976 63.8347 -1195.19 PRESSAVG: 2880500 660.914 -116.237 -34.7596 -116.237 309.714 51.3931 -39.8583 54.9662 -980.554 GPRESSAVG: 2880500 661.14 -113.227 -32.0586 -117.013 320.467 62.5198 -41.7573 42.2602 -990.362 ENERGY: 2880500 6340.7263 12261.0005 4957.2785 269.2820 -113600.6704 1215.4604 1.1779 0.0000 35302.4293 -53253.3155 309.2979 -88555.7447 -53069.9188 309.0670 -12331.2060 68.7103 455211.8215 -3.3088 -2.9186 SMD 2880600 -15.9276 -7.34561 -22.9509 0 0 -165.754 PRESSURE: 2880600 -12135.2 -316.741 -554.911 -316.741 -12280 500.679 -552.363 504.738 -13818.8 GPRESSURE: 2880600 495.307 -53.9376 -361.233 -137.349 -202.62 263.186 -258.215 188.508 -1470.03 PRESSAVG: 2880600 722.86 -127.794 -10.5107 -127.794 323.119 88.8184 -11.1082 93.522 -1004.16 GPRESSAVG: 2880600 726.952 -123.004 -7.22387 -132.954 316.45 76.7202 -7.48983 95.2269 -1002.84 ENERGY: 2880600 6413.9974 12333.2522 5034.8821 238.6196 -113615.4840 1096.6277 0.4994 0.0000 35241.9984 -53255.6071 308.7685 -88497.6054 -53070.0695 309.2077 -12744.6778 -392.4481 455105.9368 13.9399 13.5218 SMD 2880700 -16.2038 -7.38277 -22.8425 0 0 -203.742 PRESSURE: 2880700 -11292.9 -295.201 -172.692 -295.201 -11832.8 259.946 -164.494 253.624 -13056 GPRESSURE: 2880700 1025.66 -256.208 -150.144 -32.6926 458.909 81.2469 82.7609 233.328 -856.404 PRESSAVG: 2880700 651.479 -107.512 -78.6662 -107.512 339.784 97.088 -71.4652 99.0739 -1092.74 GPRESSAVG: 2880700 646.751 -110.19 -78.0792 -105.532 341.666 93.8261 -70.5431 106.981 -1090.44 ENERGY: 2880700 6479.9131 12205.3235 5059.9711 267.1319 -113628.0481 1345.4464 0.9973 0.0000 34936.0812 -53333.1836 306.0882 -88269.2648 -53154.3383 308.2906 -12060.5855 209.3889 455278.9452 -33.8267 -34.0084 SMD 2880800 -15.9629 -7.19536 -22.581 0 0 -294.94 PRESSURE: 2880800 -11978.4 -119.916 161.796 -119.916 -12278.4 78.2268 166.685 72.0614 -13597.6 GPRESSURE: 2880800 444.312 -64.416 165.924 91.4251 -37.7649 71.3291 59.4241 -51.4869 -1229.34 PRESSAVG: 2880800 610.952 -34.4175 58.7399 -34.4175 433.676 102.496 63.014 96.4892 -1059.02 GPRESSAVG: 2880800 608.217 -40.0871 54.953 -28.6009 434.629 115.798 66.5598 93.7914 -1066.75 ENERGY: 2880800 6449.4371 12098.7751 5009.8828 247.8444 -113306.0560 961.5640 0.7376 0.0000 35250.8231 -53286.9920 308.8458 -88537.8151 -53100.2342 308.3076 -12618.1476 -274.2627 456472.4796 -4.7974 -7.9686 SMD 2880900 -15.9387 -7.00623 -22.1807 0 0 -434.337 PRESSURE: 2880900 -11797.7 -196.159 299.823 -196.159 -11391.3 403.933 303.476 381.861 -13049 GPRESSURE: 2880900 650.419 -189.28 179.914 -28.8114 350.739 332.855 159.21 136.86 -823.878 PRESSAVG: 2880900 591.004 -104.311 84.3283 -104.311 349.433 143.576 89.0407 130.553 -915.713 GPRESSAVG: 2880900 591.998 -119.174 79.6352 -95.5787 348.947 140.219 91.0841 127.258 -916.427 ENERGY: 2880900 6383.1662 12377.9673 4978.3784 216.4757 -113545.9122 1309.5595 1.4138 0.0000 35075.0516 -53203.8996 307.3058 -88278.9512 -53026.4942 308.2929 -12079.3669 59.0932 455765.8053 8.2414 8.1728 SMD 2881000 -15.8529 -6.82155 -22.5622 0 0 -302.156 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2881000 WRITING COORDINATES TO RESTART FILE AT STEP 2881000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2881000 -11476.8 -308.004 315.068 -308.004 -11944.7 216.598 319.47 199.355 -12961.8 GPRESSURE: 2881000 577.434 -256.214 208.405 -224.248 -6.65536 174.154 163.98 -28.3996 -950.788 PRESSAVG: 2881000 716.154 16.4931 54.7365 16.4931 349.919 143.321 60.1663 124.371 -975.095 GPRESSAVG: 2881000 719.248 28.7745 59.3037 2.39148 345.644 152.98 61.97 111.513 -966.786 TIMING: 2881000 CPU: 37203.4, 0.0229678/step Wall: 37203.4, 0.0229678/step, 27.9314 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2881000 6407.9669 12303.1891 5024.4712 245.4170 -113705.9570 1293.8385 0.9046 0.0000 35218.5371 -53211.6327 308.5629 -88430.1698 -53028.3399 308.5361 -12127.7792 -126.6695 455726.9188 30.3262 32.7019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2881000 WRITING VELOCITIES TO RESTART FILE AT STEP 2881000 FINISHED WRITING RESTART VELOCITIES SMD 2881100 -15.6738 -7.52254 -23.1142 0 0 -110.746 PRESSURE: 2881100 -11411.6 62.5011 266.71 62.5011 -11969.7 400.027 267.486 385.458 -13046.5 GPRESSURE: 2881100 735.936 36.5764 46.2311 51.8065 215.407 141.544 -52.3125 255.701 -850.696 PRESSAVG: 2881100 714.905 25.2926 -9.45486 25.2926 260.221 176.182 -6.57963 160.983 -974.115 GPRESSAVG: 2881100 711.461 28.0498 -6.99084 30.3177 273.874 161.533 -9.46772 180.166 -971.247 ENERGY: 2881100 6392.5736 12219.2169 5045.3840 263.3522 -113659.6503 1362.3492 0.4982 0.0000 35096.5416 -53279.7347 307.4941 -88376.2763 -53095.1213 309.2068 -12142.5865 33.5492 455558.2069 0.3369 4.6961 SMD 2881200 -15.4466 -7.85272 -22.9638 0 0 -163.358 PRESSURE: 2881200 -11932.2 -86.0243 -168.976 -86.0243 -12120.4 562.667 -162.346 554.032 -13811.1 GPRESSURE: 2881200 460.249 -13.2559 -229.683 -117.405 145.355 318.738 -156.872 156.599 -1533.14 PRESSAVG: 2881200 648.32 -69.9292 39.2814 -69.9292 355.17 98.8296 43.309 88.0079 -1031.4 GPRESSAVG: 2881200 650.484 -67.3912 33.3416 -74.5942 355.325 103.397 38.2688 81.9456 -1033.28 ENERGY: 2881200 6306.4285 12222.1284 5062.0148 245.1822 -113318.1981 1095.7580 0.3708 0.0000 35101.5208 -53284.7946 307.5377 -88386.3153 -53103.9459 307.9850 -12621.2569 -309.1773 456558.8759 -9.3026 -9.1561 SMD 2881300 -15.3963 -7.53985 -22.7759 0 0 -228.959 PRESSURE: 2881300 -11705.8 -28.7009 -31.3072 -28.7009 -12183.8 467.575 -21.805 473.052 -13517.1 GPRESSURE: 2881300 783.278 64.7406 31.7948 -42.2101 270.888 300.032 -55.8895 274.814 -1382.42 PRESSAVG: 2881300 821.155 -4.46751 23.2834 -4.46751 307.577 239.804 30.8059 236.401 -1111.4 GPRESSAVG: 2881300 820.255 -4.13444 32.7143 -8.28514 304.405 241.018 28.2836 228.938 -1115.84 ENERGY: 2881300 6303.9374 12343.0629 5063.6944 254.9093 -113527.0515 1252.3391 0.9754 0.0000 35026.2642 -53281.8689 306.8783 -88308.1330 -53097.8770 308.2573 -12468.9096 -109.4164 456303.0343 5.7756 2.9416 SMD 2881400 -15.4911 -7.69674 -22.9522 0 0 -168.058 PRESSURE: 2881400 -11552.1 -258.408 152.249 -258.408 -12439.6 554.545 166.05 568.778 -13428.5 GPRESSURE: 2881400 1078.74 -91.2762 137.886 -72.3913 231.95 277.338 63.4217 314.685 -1114.01 PRESSAVG: 2881400 783.255 -111.801 13.1186 -111.801 435.847 257.514 25.5868 266.289 -1150.96 GPRESSAVG: 2881400 780.88 -122.35 5.21341 -97.8931 432.816 264.104 31.1992 286.254 -1152.59 ENERGY: 2881400 6387.7634 12302.5171 5026.7549 244.4825 -113612.7859 1267.4173 2.0193 0.0000 35048.6574 -53333.1739 307.0745 -88381.8312 -53154.5173 307.9168 -12473.4159 65.5568 455508.5008 22.7126 20.3683 SMD 2881500 -15.5639 -7.93868 -23.346 0 0 -31.6281 PRESSURE: 2881500 -11710.2 -289.52 138.924 -289.52 -12271.4 -34.4638 156.571 -32.2112 -13200.6 GPRESSURE: 2881500 573.455 -38.9944 158.762 -87.0954 40.2032 44.9224 146.903 -178.918 -956.147 PRESSAVG: 2881500 659.927 -111.422 4.12057 -111.422 369.005 158.942 19.3182 166.893 -1007.36 GPRESSAVG: 2881500 648.632 -113.328 8.9467 -115.396 371.463 154.318 14.4209 148.888 -1005.34 ENERGY: 2881500 6369.2073 12224.9872 5025.3169 241.8440 -113236.0138 966.9773 1.7795 0.0000 35057.3088 -53348.5929 307.1503 -88405.9017 -53169.7442 308.2563 -12394.0703 -114.1630 455630.6955 7.1891 4.9190 SMD 2881600 -15.5939 -7.51922 -23.3332 0 0 -36.3926 PRESSURE: 2881600 -11356.6 -272.13 0.316556 -272.13 -11363.4 132.856 15.8197 138.928 -12624.5 GPRESSURE: 2881600 935.039 70.9369 -1.67049 -131.925 728.059 45.4454 -35.3946 163.601 -332.732 PRESSAVG: 2881600 587.46 -76.641 38.0677 -76.641 382.154 168.568 53.6467 173.688 -970.312 GPRESSAVG: 2881600 587.221 -67.5291 34.0607 -83.8026 369.815 173.774 61.6232 182.361 -959.491 ENERGY: 2881600 6276.1658 12223.8585 5026.5308 240.3890 -113686.5643 1315.8370 1.4168 0.0000 35309.9909 -53292.3754 309.3642 -88602.3663 -53112.4040 307.8964 -11781.5071 443.4553 454746.7230 -0.2329 -0.8184 SMD 2881700 -16.187 -7.57899 -22.8778 0 0 -194.963 PRESSURE: 2881700 -11432.9 -97.6032 -338.702 -97.6032 -11789 17.8804 -324.437 17.9076 -12591 GPRESSURE: 2881700 735.023 -58.9667 -206.984 -29.5166 510.541 55.9662 -365.026 106.214 -816.703 PRESSAVG: 2881700 545.408 -42.0068 -46.7456 -42.0068 377.889 141.486 -32.0834 145.61 -929.183 GPRESSAVG: 2881700 557.569 -50.6126 -44.6764 -30.9626 384.462 137.565 -35.3586 145.685 -941.902 ENERGY: 2881700 6225.2129 12254.8024 5067.4492 254.0122 -113596.1290 1320.9858 1.0554 0.0000 35132.6326 -53339.9786 307.8103 -88472.6112 -53151.6679 308.5211 -11937.6621 142.9536 454975.2664 -1.9618 0.0430 SMD 2881800 -16.4828 -7.56712 -23.0012 0 0 -152.435 PRESSURE: 2881800 -11195.3 -109.739 -292.676 -109.739 -12338.8 223.319 -272.997 223.575 -13836.7 GPRESSURE: 2881800 808.251 -79.9493 -133.73 -78.3223 -5.79578 212.387 -322.608 177.151 -1533.15 PRESSAVG: 2881800 738.626 -15.6406 -37.1249 -15.6406 356.828 100.626 -22.3404 102.406 -1139.97 GPRESSAVG: 2881800 736.019 -9.98776 -27.9685 -19.3008 360.452 103 -29.5674 101.127 -1136.35 ENERGY: 2881800 6426.6858 12306.1803 5009.5178 260.4741 -113473.0515 1242.9010 1.5731 0.0000 34899.2393 -53326.4800 305.7654 -88225.7194 -53143.6056 308.0509 -12456.9387 -243.5633 455817.4540 -14.8399 -13.2936 SMD 2881900 -16.1938 -7.27228 -23.2022 0 0 -82.973 PRESSURE: 2881900 -11489.1 -150.057 37.1229 -150.057 -11721.3 300.192 55.5914 296.627 -13014.5 GPRESSURE: 2881900 962.895 39.7017 37.5869 -241.113 288.737 227.323 200.758 138.277 -833.356 PRESSAVG: 2881900 749.337 -149.162 73.5037 -149.162 357.399 134.357 92.1523 129.48 -1078.06 GPRESSAVG: 2881900 757.366 -136.397 61.8233 -153.95 353.849 128.386 100.509 119.179 -1077.67 ENERGY: 2881900 6202.3162 12165.9833 5062.8883 257.3391 -113601.8888 1266.1445 1.9454 0.0000 35272.7187 -53372.5533 309.0376 -88645.2720 -53186.0405 307.7596 -12074.9655 139.4253 455771.8256 9.5570 11.1825 SMD 2882000 -15.7674 -7.32459 -23.1457 0 0 -102.95 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2882000 -11607.8 -33.8046 383.365 -33.8046 -12445.7 429.92 409.316 413.88 -13750.4 GPRESSURE: 2882000 650.443 114.426 345.219 -87.0279 -61.5151 318.101 298.785 356.796 -1624.38 PRESSAVG: 2882000 763.875 -144.196 36.5563 -144.196 326.449 214.005 57.8537 201.81 -1199.5 GPRESSAVG: 2882000 743.565 -163.531 39.9048 -144.129 330.641 214.416 57.6905 210.503 -1199.11 TIMING: 2882000 CPU: 37226.3, 0.0229141/step Wall: 37226.3, 0.0229141/step, 27.8597 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2882000 6331.7241 12144.4609 5044.6725 240.9039 -113567.0278 1183.3602 3.4735 0.0000 35211.3249 -53407.1078 308.4997 -88618.4327 -53227.6854 308.0777 -12601.3260 -345.1514 455980.7209 -36.3922 -41.6364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2882000 WRITING COORDINATES TO DCD FILE AT STEP 2882000 WRITING COORDINATES TO RESTART FILE AT STEP 2882000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2882000 FINISHED WRITING RESTART VELOCITIES SMD 2882100 -15.5931 -7.50893 -22.8339 0 0 -211.597 PRESSURE: 2882100 -11098 -583.024 437.601 -583.024 -11654.7 529.595 457.15 521.825 -12945.3 GPRESSURE: 2882100 1017.88 -415.644 348.006 -526.024 972.776 321.906 139.737 181.338 -939.286 PRESSAVG: 2882100 745.017 -123.184 48.4878 -123.184 462.997 121.218 73.5892 109.157 -1101.56 GPRESSAVG: 2882100 747.202 -114.699 49.9268 -121.976 462.919 115.4 74.4343 121.103 -1097.17 ENERGY: 2882100 6291.5876 12163.7955 5024.1188 267.8440 -113690.6413 1330.2721 2.5319 0.0000 35215.0702 -53395.4212 308.5325 -88610.4914 -53210.3177 307.9025 -11899.3316 350.4569 455072.3875 35.4842 37.6507 SMD 2882200 -15.5599 -7.56778 -22.5984 0 0 -293.764 PRESSURE: 2882200 -12164.3 -299.814 344.279 -299.814 -11926.8 488.598 355.077 489.794 -12971.8 GPRESSURE: 2882200 294.091 -216.169 247.795 -132.833 313.278 199.889 18.8186 215.921 -1149.85 PRESSAVG: 2882200 657.562 -108.757 104.696 -108.757 401.814 238.938 120.553 235.853 -1035.84 GPRESSAVG: 2882200 666.272 -110.022 117.641 -104.565 404.092 245.208 110.716 223.828 -1043.39 ENERGY: 2882200 6285.7221 12062.1670 5036.5351 245.3667 -113570.6175 1345.9756 1.4873 0.0000 35130.4057 -53462.9581 307.7908 -88593.3638 -53280.0879 307.5962 -12354.2835 -180.8285 456289.4649 7.8465 8.9912 SMD 2882300 -15.5829 -7.65741 -22.9861 0 0 -159.418 PRESSURE: 2882300 -11045.9 -73.0711 -6.3229 -73.0711 -11678.9 11.1927 4.27301 3.77885 -12936.4 GPRESSURE: 2882300 1288.86 75.908 -70.5691 -54.3732 498.179 -112.692 85.0823 -24.6321 -792.751 PRESSAVG: 2882300 616.983 -151.561 108.808 -151.561 432.29 134.228 118.596 130.194 -1009.83 GPRESSAVG: 2882300 619.677 -140.944 88.5206 -144.328 423.78 128.533 123.861 135.355 -1011 ENERGY: 2882300 6310.1205 12102.7304 5037.9961 242.6856 -113544.4475 1285.7590 1.4755 0.0000 35173.4834 -53390.1968 308.1682 -88563.6802 -53202.4270 306.9977 -11887.0934 331.4301 456571.4646 13.1471 10.8201 SMD 2882400 -15.5896 -7.77054 -22.7656 0 0 -236.355 PRESSURE: 2882400 -10832.2 -170.502 -102.899 -170.502 -11412 221.241 -96.3562 209.52 -12644.2 GPRESSURE: 2882400 926.168 -181.784 -127.438 -174.562 741.926 79.1013 18.011 96.0394 -673.82 PRESSAVG: 2882400 638.825 -61.9888 -34.688 -61.9888 397.475 210.271 -27.586 200.076 -1097.55 GPRESSAVG: 2882400 636.36 -70.5431 -31.9163 -65.9243 399.817 223.027 -19.3737 198.545 -1091.79 ENERGY: 2882400 6278.8538 12214.2407 4992.0002 273.5716 -113547.7175 1330.9320 1.2522 0.0000 35046.4509 -53410.4160 307.0552 -88456.8669 -53229.7088 307.5113 -11629.4513 331.4246 455831.5055 -20.4167 -18.5386 SMD 2882500 -15.7282 -7.23688 -22.8354 0 0 -212.455 PRESSURE: 2882500 -11560.2 -75.1758 64.7863 -75.1758 -11905.8 25.3096 71.2342 30.6097 -13612.3 GPRESSURE: 2882500 629.791 -307.339 -70.7867 -78.1694 66.4198 14.357 22.5391 180.156 -1565.37 PRESSAVG: 2882500 678.341 -162.424 113.849 -162.424 331.293 119.228 121.843 117.661 -1087.79 GPRESSAVG: 2882500 677.401 -158.768 118.032 -168.09 331.615 116.143 116.21 110.522 -1086.99 ENERGY: 2882500 6419.4745 12140.9120 5022.4544 274.8076 -113355.3300 1162.1338 1.0423 0.0000 34872.5429 -53461.9624 305.5315 -88334.5054 -53277.6180 307.2140 -12359.4136 -289.7213 456691.5310 -26.0526 -25.9925 SMD 2882600 -15.7424 -7.23688 -22.6961 0 0 -261.208 PRESSURE: 2882600 -11799.3 -157.5 391.325 -157.5 -12299.8 47.0942 396.69 42.8582 -13561.6 GPRESSURE: 2882600 557.275 113.607 277.238 -75.5223 103.883 -86.2962 259.416 -56.287 -1479.15 PRESSAVG: 2882600 753.283 -10.8121 109.952 -10.8121 492.2 143.834 116.521 146.811 -1153.28 GPRESSAVG: 2882600 754.669 -7.95999 111.32 -17.7634 496.408 139.814 114.242 146.145 -1152.29 ENERGY: 2882600 6302.3827 12150.1044 4964.0081 256.7772 -113499.8832 1097.9401 1.0006 0.0000 35283.8345 -53443.8357 309.1350 -88727.6702 -53257.1617 306.6717 -12553.5666 -272.6642 457117.0150 30.7334 32.9286 SMD 2882700 -15.4022 -7.59141 -22.9749 0 0 -164.692 PRESSURE: 2882700 -11458.2 -412.113 -144.975 -412.113 -11924.4 219.67 -141.769 203.324 -13208.4 GPRESSURE: 2882700 868.874 -378.905 -222.217 -274.955 508.719 -69.7329 9.07092 214.592 -1032.83 PRESSAVG: 2882700 727.079 -77.5568 74.9626 -77.5568 324.235 112.042 75.6215 99.8267 -1061.86 GPRESSAVG: 2882700 721.608 -90.2445 70.5783 -58.1312 328.11 114.219 78.7572 104.875 -1066.24 ENERGY: 2882700 6326.1733 12284.7284 5002.2217 257.2487 -113527.2952 1221.7532 1.9776 0.0000 35052.5288 -53380.6635 307.1085 -88433.1923 -53199.3864 307.8365 -12197.0103 114.9201 456023.4066 -3.5139 -5.5081 SMD 2882800 -15.555 -7.92638 -22.9818 0 0 -162.635 PRESSURE: 2882800 -10765.7 -87.6973 161.767 -87.6973 -11417.1 297.887 164.637 282.417 -13407.8 GPRESSURE: 2882800 1508.44 -131.826 123.42 -154.881 853.206 202.329 42.7914 181.218 -1014.9 PRESSAVG: 2882800 866.092 -229.074 36.0583 -229.074 295.187 112.402 38.7454 97.968 -1161.73 GPRESSAVG: 2882800 865.204 -220.923 40.5682 -246.696 286.727 110.458 46.008 93.6837 -1155.8 ENERGY: 2882800 6298.8404 12261.9684 5052.4190 260.7042 -113524.9650 1218.4835 2.8813 0.0000 34980.4935 -53449.1748 306.4773 -88429.6683 -53267.0409 307.6886 -11863.5432 448.9163 454700.6881 -0.1516 -1.2895 SMD 2882900 -15.7866 -7.93112 -23.1587 0 0 -101.55 PRESSURE: 2882900 -11875.3 -324.448 101.492 -324.448 -12538.5 494.182 94.3083 473.516 -13860 GPRESSURE: 2882900 358.266 -238.432 11.1716 -171.766 -333.558 183.883 97.2285 177.485 -1685.42 PRESSAVG: 2882900 808.512 -160.038 80.2318 -160.038 295.366 135.876 79.9935 119.824 -1124.97 GPRESSAVG: 2882900 806.251 -172.56 81.9077 -150.195 297.249 131.884 69.5302 119.469 -1122.25 ENERGY: 2882900 6285.5825 12299.1025 5061.1656 260.6127 -113489.5363 1160.3247 3.3192 0.0000 34914.6503 -53504.7788 305.9005 -88419.4291 -53319.9038 306.5159 -12757.9553 -553.5723 455317.4432 -7.0324 -6.2497 SMD 2883000 -15.7049 -7.43096 -23.6399 0 -0 65.2682 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2883000 -11341.3 -470.117 -46.9891 -470.117 -11820.8 544.892 -50.7193 525.81 -13617.5 GPRESSURE: 2883000 1043.82 -271.662 15.1331 -222.568 525.353 231.399 -78.4887 130.739 -1161.78 PRESSAVG: 2883000 852.027 -85.6934 85.4515 -85.6934 216.448 122.272 76.2109 100.071 -1137.3 GPRESSAVG: 2883000 857.689 -79.0691 84.8513 -90.2194 217.703 131.634 76.8067 102.189 -1144.3 TIMING: 2883000 CPU: 37249.2, 0.0229631/step Wall: 37249.2, 0.0229631/step, 27.913 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2883000 6275.0894 12039.0201 5006.6063 264.9691 -113403.0072 1214.0337 2.4929 0.0000 35100.4142 -53500.3815 307.5280 -88600.7957 -53318.7706 307.1253 -12259.8561 135.7987 455420.4625 -22.9431 -22.9689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2883000 WRITING COORDINATES TO DCD FILE AT STEP 2883000 WRITING COORDINATES TO RESTART FILE AT STEP 2883000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2883000 FINISHED WRITING RESTART VELOCITIES SMD 2883100 -15.821 -7.50347 -23.1686 0 0 -98.7825 PRESSURE: 2883100 -11287.9 -274.346 137.987 -274.346 -11997.1 390.368 144.151 378.32 -13388.8 GPRESSURE: 2883100 759.317 -180.978 -53.1553 -144.054 179.283 202.132 22.8744 303.328 -963.139 PRESSAVG: 2883100 896.397 -87.658 -31.8951 -87.658 324.967 189.2 -31.8746 172.783 -1161.32 GPRESSAVG: 2883100 895.986 -86.6996 -36.1253 -87.4578 319.578 186.374 -26.5976 187.071 -1167.39 ENERGY: 2883100 6386.6081 12219.9790 4996.1735 245.0963 -113433.0353 1193.7609 0.8415 0.0000 34888.1489 -53502.4272 305.6683 -88390.5761 -53318.3288 307.3132 -12224.6337 -8.1799 455572.1959 20.0154 16.0562 SMD 2883200 -16.0618 -7.37474 -22.7606 0 0 -240.88 PRESSURE: 2883200 -10892.6 -237.423 -33.2237 -237.423 -11646.3 -19.4917 -23.8401 -34.6531 -13721.8 GPRESSURE: 2883200 989.8 30.8524 29.8952 -41.8292 753.394 -176.498 -49.3237 -53.1696 -1389.21 PRESSAVG: 2883200 817.942 -136.66 -46.3511 -136.66 350.208 90.4102 -39.7529 76.8813 -1233.56 GPRESSAVG: 2883200 820.416 -140.171 -45.3527 -131.896 350.904 91.8509 -41.179 71.7207 -1231.48 ENERGY: 2883200 6386.2971 12188.3378 5035.9387 249.0305 -113588.9373 1315.4332 1.1542 0.0000 34817.8980 -53594.8477 305.0528 -88412.7457 -53411.2465 306.2866 -12086.9163 117.9951 455008.9085 -21.8049 -20.0542 LDB: ============= START OF LOAD BALANCING ============== 37261.5 LDB: ============== END OF LOAD BALANCING =============== 37261.5 SMD 2883300 -15.9152 -7.51161 -22.6343 0 0 -285.119 PRESSURE: 2883300 -10918 -355.855 467.012 -355.855 -11528.6 483.235 471.853 476.214 -13486.8 GPRESSURE: 2883300 1046.57 -216.721 296.006 -148.651 552.837 301.45 245.588 319.52 -1145.02 PRESSAVG: 2883300 1146.46 -189.029 -67.1026 -189.029 356.186 168.619 -61.0667 160.853 -1441.98 GPRESSAVG: 2883300 1142.29 -189.429 -69.0326 -195.701 352.926 160.907 -60.8902 157.092 -1430.52 ENERGY: 2883300 6309.0556 12195.3916 4999.2267 242.9332 -113466.6055 1138.1922 1.1031 0.0000 35007.2058 -53573.4972 306.7114 -88580.7030 -53388.3575 306.1896 -11977.8103 151.4644 455028.3058 20.2213 21.5686 LDB: ============= START OF LOAD BALANCING ============== 37263.8 LDB: TIME 37263.8 LOAD: AVG 1.50416 MAX 1.54575 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22323 LDB: TIME 37263.8 LOAD: AVG 1.50416 MAX 1.54575 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22323 LDB: ============== END OF LOAD BALANCING =============== 37263.8 SMD 2883400 -15.8478 -7.52036 -22.5944 0 0 -299.299 PRESSURE: 2883400 -11942.9 -288.089 193.03 -288.089 -11845.5 508.338 196.437 497.815 -13962.5 GPRESSURE: 2883400 456.781 -160.826 354.028 -87.4321 -154.209 154.344 82.2392 274.859 -1760.62 PRESSAVG: 2883400 899.207 -95.8396 27.8566 -95.8396 380.838 178.639 33.3066 166.89 -1287.19 GPRESSAVG: 2883400 897.378 -94.0448 31.0824 -96.578 383.9 183.119 26.2818 164.069 -1288.32 ENERGY: 2883400 6404.2752 12267.7141 5041.4226 249.1642 -113694.7492 1066.2695 1.3673 0.0000 35032.3148 -53632.2216 306.9314 -88664.5363 -53448.8735 307.0765 -12583.6549 -486.0170 455695.4336 -2.3805 -2.3462 SMD 2883500 -15.825 -7.72888 -23.1954 0 0 -90.8854 PRESSURE: 2883500 -11263.5 -421.692 -207.147 -421.692 -12155.2 395.073 -202.011 372.656 -13572.8 GPRESSURE: 2883500 860.354 -152.48 -226.837 -371.962 36.0108 127.253 -112.853 173.5 -1379.48 PRESSAVG: 2883500 1005.68 -226.877 14.8113 -226.877 366.822 216.198 19.1558 199.516 -1336.4 GPRESSAVG: 2883500 1013.09 -217.306 22.045 -227.37 371.93 219.47 21.3603 201.629 -1337.89 ENERGY: 2883500 6381.2546 12178.2166 5015.6740 255.1498 -113526.2439 1140.1116 1.6367 0.0000 34948.9760 -53605.2246 306.2012 -88554.2006 -53424.5581 307.4356 -12330.5113 -161.0386 455273.3873 12.0353 15.7085 SMD 2883600 -15.5859 -7.89123 -23.2755 0 0 -63.3873 PRESSURE: 2883600 -10952.5 -13.5974 -164.528 -13.5974 -11555.7 515.622 -164.138 484.866 -14447.7 GPRESSURE: 2883600 858.473 41.5077 -7.04599 133.907 658.726 369.318 67.9813 337.887 -1879.68 PRESSAVG: 2883600 1055.62 -154.571 -1.61653 -154.571 398.608 142.692 0.267677 114.505 -1359.07 GPRESSAVG: 2883600 1049.35 -172.371 -2.56069 -142.674 403.282 143.267 0.848992 116.079 -1360.71 ENERGY: 2883600 6282.7804 12384.8463 5038.9903 253.5060 -113831.9370 1217.0494 3.9983 0.0000 35036.2771 -53614.4890 306.9661 -88650.7661 -53424.7670 307.0239 -12318.6442 -120.8285 455096.7690 31.7185 30.6409 SMD 2883700 -15.498 -7.95801 -23.2173 0 0 -83.9599 PRESSURE: 2883700 -11099.7 -378.388 15.0656 -378.388 -12135.2 16.5383 20.1299 -13.9324 -14022.5 GPRESSURE: 2883700 1267.27 -169.499 122.444 -158.496 408.26 14.459 -16.1926 70.8749 -1426.94 PRESSAVG: 2883700 861.236 -177.33 -54.4009 -177.33 552.356 132.968 -50.7124 104.826 -1452.64 GPRESSAVG: 2883700 858.046 -173.913 -65.3893 -190.643 544.502 130.248 -40.9009 113.677 -1448.1 ENERGY: 2883700 6212.2596 12294.4635 5035.3173 267.3976 -113965.8982 1358.0443 2.9890 0.0000 35093.8559 -53701.5710 307.4705 -88795.4268 -53520.2051 307.6089 -12419.1172 82.8617 454305.7435 -13.0154 -15.1823 SMD 2883800 -15.5547 -8.42499 -23.2506 0 0 -72.7376 PRESSURE: 2883800 -11135.5 -195.092 183.257 -195.092 -11683.9 136.175 193.668 111.091 -13811.4 GPRESSURE: 2883800 1265.89 -195.818 50.8325 -229.819 991.134 218.51 283.779 171.785 -890.915 PRESSAVG: 2883800 877.966 -109.352 -12.4408 -109.352 450.962 108.213 -4.48141 82.0621 -1298.14 GPRESSAVG: 2883800 886.663 -101.855 -7.06419 -108.256 454.822 106.539 -20.4462 70.6648 -1303.67 ENERGY: 2883800 6334.2032 12176.6637 5017.2796 249.7930 -114067.1377 1604.3120 2.0313 0.0000 34909.9807 -53772.8742 305.8595 -88682.8549 -53592.6591 306.4508 -12210.2768 455.3715 453528.9837 10.2616 12.6041 SMD 2883900 -15.2605 -7.81334 -23.0943 0 0 -127.396 PRESSURE: 2883900 -11109.9 -534.881 13.2782 -534.881 -11532.9 -229.797 17.6488 -252.327 -13760.3 GPRESSURE: 2883900 970.529 -345.815 22.9172 -338.826 824.106 -8.1383 156.946 -90.0387 -1204.77 PRESSAVG: 2883900 840.369 -156.423 20.8307 -156.423 571.75 128.459 27.7781 106.137 -1336.24 GPRESSAVG: 2883900 842.087 -156.22 22.3515 -161.523 565.003 128.893 31.2286 111.599 -1338.48 ENERGY: 2883900 6330.9741 12286.4549 4992.8421 261.0007 -113931.9121 1397.8618 1.1761 0.0000 35072.7703 -53588.8320 307.2858 -88661.6024 -53403.2775 307.3977 -12134.3756 196.6225 454050.7601 25.2929 22.8704 SMD 2884000 -14.4339 -7.76484 -22.7862 0 0 -234.761 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2884000 -11280 -214.158 -27.3039 -214.158 -11430.3 251.037 -20.6112 225.302 -13446.5 GPRESSURE: 2884000 924.702 102.979 86.4095 89.3874 854.889 167.34 -3.98203 127.052 -960.211 PRESSAVG: 2884000 691.533 -116.492 34.6384 -116.492 563.202 132.292 41.5962 106.054 -1213.5 GPRESSAVG: 2884000 680.213 -114.743 38.7676 -110.598 561.764 132.148 48.2762 96.6933 -1213.68 TIMING: 2884000 CPU: 37272.2, 0.0229484/step Wall: 37272.2, 0.0229484/step, 27.8886 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2884000 6355.2262 12129.6627 5071.1970 247.2877 -113877.5607 1516.8266 1.6425 0.0000 34971.8741 -53583.8439 306.4018 -88555.7180 -53404.6756 307.7770 -12052.2467 273.1267 454730.2143 13.7455 9.4309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2884000 WRITING COORDINATES TO DCD FILE AT STEP 2884000 WRITING COORDINATES TO RESTART FILE AT STEP 2884000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2884000 FINISHED WRITING RESTART VELOCITIES SMD 2884100 -14.3089 -8.20641 -23.0225 0 0 -153.039 PRESSURE: 2884100 -11794 -298.934 54.3037 -298.934 -12101.7 335.121 59.3187 312.512 -13298.1 GPRESSURE: 2884100 620.493 -161.554 67.9204 -136.655 239.404 189.687 159.969 206.928 -865.393 PRESSAVG: 2884100 672.056 -108.199 3.53154 -108.199 513.718 143.927 10.9583 118.224 -1124.27 GPRESSAVG: 2884100 674.911 -114.382 -10.9516 -108.114 514.657 144.291 16.6792 113.526 -1120.27 ENERGY: 2884100 6393.1197 12252.1203 5055.7640 255.8244 -113798.7519 1300.3262 2.1955 0.0000 34985.6627 -53553.7392 306.5226 -88539.4019 -53371.0977 308.1451 -12397.9345 -1.8321 453975.4658 20.5012 23.1004 SMD 2884200 -14.1907 -7.90369 -22.9919 0 0 -164.016 PRESSURE: 2884200 -11582.3 -105.145 -380.807 -105.145 -11028.7 434.916 -369.715 408.771 -13109.6 GPRESSURE: 2884200 1013.49 -14.0278 -386.923 -1.49076 1087.06 356.894 -423.617 255.03 -818.168 PRESSAVG: 2884200 608.351 -162.26 29.2714 -162.26 540.433 79.3623 35.9433 56.9277 -1173.98 GPRESSAVG: 2884200 611.281 -162.706 23.5634 -164.921 544.111 82.66 25.7576 59.2371 -1178.74 ENERGY: 2884200 6286.5225 12280.3523 4992.5887 248.5963 -113764.3150 1336.6477 2.7913 0.0000 35081.6244 -53535.1918 307.3634 -88616.8161 -53354.1949 308.1544 -11906.8681 427.4611 453570.7649 -8.3979 -7.7819 SMD 2884300 -14.4915 -7.66517 -23.1434 0 0 -111.716 PRESSURE: 2884300 -11535.8 28.1001 -180.434 28.1001 -10926.4 29.275 -175.11 -0.274903 -13276 GPRESSURE: 2884300 876.327 78.7622 -50.1015 -56.428 899.331 2.81291 6.11036 -99.9231 -969.732 PRESSAVG: 2884300 572.271 -94.2109 -91.887 -94.2109 604.519 72.4897 -82.5125 45.7422 -1180.02 GPRESSAVG: 2884300 575.679 -96.8993 -72.8164 -87.7946 596.369 70.8816 -93.1377 54.516 -1184.27 ENERGY: 2884300 6373.6972 12198.0074 5047.0428 244.5181 -113926.5399 1359.3394 2.9728 0.0000 35187.4794 -53513.4829 308.2908 -88700.9623 -53334.6614 308.3677 -11912.7182 268.6420 454238.2173 -1.0758 -4.0732 SMD 2884400 -14.9066 -7.65096 -23.0847 0 0 -132.475 PRESSURE: 2884400 -12479.5 -210.488 -155.213 -210.488 -11751.6 432.733 -151.803 409.577 -13762.7 GPRESSURE: 2884400 -89.1026 -158.296 -7.7305 -291.378 167.334 269.539 -30.426 218.15 -1333.72 PRESSAVG: 2884400 414.91 -129.1 -50.4321 -129.1 643.81 109.801 -46.6642 87.0635 -1077.15 GPRESSAVG: 2884400 408.498 -123.45 -50.8836 -131.187 647.832 109.868 -36.665 87.0814 -1067.57 ENERGY: 2884400 6314.7347 12349.9296 5016.0261 248.2769 -113620.8861 1091.1009 1.8207 0.0000 35138.1727 -53460.8244 307.8588 -88598.9971 -53272.6906 307.8285 -12664.5860 -418.4964 455294.2673 -6.1434 -3.7466 SMD 2884500 -14.9089 -7.77672 -22.798 0 0 -232.404 PRESSURE: 2884500 -11953.2 75.6119 384.009 75.6119 -11981.2 85.808 384.364 66.5251 -13641.2 GPRESSURE: 2884500 330.456 63.4814 95.0074 -87.1662 144.057 127.134 183.628 63.159 -1571.43 PRESSAVG: 2884500 460.221 -145.272 3.98406 -145.272 680.803 32.372 5.2254 11.2099 -1049.93 GPRESSAVG: 2884500 460.341 -145.411 -2.72073 -145.812 678.447 28.2975 10.5675 7.39936 -1051.12 ENERGY: 2884500 6415.8803 12264.7296 5036.2175 262.1745 -113658.5770 1140.2621 2.2941 0.0000 35090.1265 -53446.8923 307.4379 -88537.0188 -53262.1511 307.7476 -12525.1736 -365.6376 455776.3857 30.3660 29.2219 SMD 2884600 -14.8647 -8.14014 -23.0939 0 0 -129.958 PRESSURE: 2884600 -12082.3 56.5613 467.699 56.5613 -11734.7 -319.961 476.292 -336.042 -12740.5 GPRESSURE: 2884600 179.611 -128.856 95.0135 -122.752 501.32 -212.089 194.856 -135.049 -687.098 PRESSAVG: 2884600 573.303 -135.071 52.5576 -135.071 615.803 48.9634 58.4611 30.5471 -1221.62 GPRESSAVG: 2884600 574.428 -129.468 40.8234 -141.503 627.031 51.7556 52.5365 29.6331 -1232.31 ENERGY: 2884600 6353.0587 12366.1602 5061.1298 227.3853 -113528.6630 1047.7507 2.8194 0.0000 35063.3413 -53407.0176 307.2032 -88470.3589 -53225.9105 307.9772 -12185.8285 -2.0558 455380.1005 -10.8369 -10.2828 SMD 2884700 -14.3414 -8.02497 -23.3043 0 0 -57.2322 PRESSURE: 2884700 -11532.5 -31.3206 -291.121 -31.3206 -12238.3 24.7319 -284.217 4.79773 -13944.6 GPRESSURE: 2884700 781.123 -111.622 -163.456 91.0416 397.951 186.712 -104.451 -237.455 -1356.34 PRESSAVG: 2884700 587.773 6.85122 10.8784 6.85122 615.72 -19.0404 17.0865 -37.8491 -1201.52 GPRESSAVG: 2884700 593.578 6.89651 18.2443 5.26295 602.613 -11.7312 15.6442 -37.1964 -1189.37 ENERGY: 2884700 6332.0050 12351.4048 5035.8591 263.1404 -113783.3561 1200.1792 3.2596 0.0000 35140.6899 -53456.8181 307.8809 -88597.5080 -53275.5707 308.7721 -12571.8161 -59.0883 454374.9988 0.6589 2.2727 SMD 2884800 -13.6948 -8.00317 -23.3879 0 0 -28.511 PRESSURE: 2884800 -11881.4 7.03657 -185.625 7.03657 -11757 30.9592 -176.932 6.62603 -13420.2 GPRESSURE: 2884800 328.209 77.1065 -195.584 -65.4046 551.404 117.944 -108.102 128.504 -1056.87 PRESSAVG: 2884800 680.699 17.4865 60.5127 17.4865 630.701 63.7507 68.4244 43.6095 -1222.15 GPRESSAVG: 2884800 675.98 6.63618 65.0159 22.2346 633.041 59.2138 69.1339 35.1985 -1228.15 ENERGY: 2884800 6389.6856 12249.9212 5048.9464 243.7617 -113662.7175 1335.6988 2.7166 0.0000 34874.7095 -53517.2777 305.5505 -88391.9872 -53336.9060 308.4430 -12352.8800 -59.0848 454854.0326 29.7495 26.9555 SMD 2884900 -13.6637 -7.88796 -23.438 0 0 -11.4522 PRESSURE: 2884900 -11807.4 -12.0896 251.081 -12.0896 -11802.2 344.672 258.431 322.283 -13856.6 GPRESSURE: 2884900 621.249 -52.3747 75.7477 -46.4508 433.445 134.454 61.1573 431.392 -1546 PRESSAVG: 2884900 628.646 -64.7807 -10.4945 -64.7807 622.95 62.5817 -2.9523 38.3879 -1179.82 GPRESSAVG: 2884900 621.314 -60.0663 -24.7152 -60.4644 630.1 60.2926 4.33583 47.8754 -1180.01 ENERGY: 2884900 6544.6249 12350.0501 4990.2874 253.9025 -113859.8509 1339.0477 1.7111 0.0000 34914.1091 -53466.1181 305.8957 -88380.2272 -53288.6829 307.5745 -12488.7080 -163.7681 454625.6311 23.9250 23.8008 SMD 2885000 -13.8871 -8.05273 -23.4509 0 0 -7.33441 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2885000 -11216.9 -191.018 18.2438 -191.018 -10751.1 16.8874 25.9008 -13.195 -13113.1 GPRESSURE: 2885000 1406.25 -293.394 4.21755 -249.693 1200.39 -89.7418 57.3033 23.4911 -743.933 PRESSAVG: 2885000 670.853 -34.4863 -34.4852 -34.4863 599.697 185.965 -28.1613 158.742 -1238.78 GPRESSAVG: 2885000 677.154 -25.4005 -17.9358 -27.6148 602.196 190.387 -39.0728 154.642 -1240.89 TIMING: 2885000 CPU: 37295.2, 0.0230032/step Wall: 37295.2, 0.0230032/step, 27.9489 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2885000 6374.9818 12187.9993 4948.0446 244.3897 -113846.2311 1478.1866 2.5324 0.0000 35224.1083 -53385.9885 308.6117 -88610.0968 -53199.8120 308.7535 -11693.6707 620.9028 454396.1626 10.5896 12.8207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2885000 WRITING COORDINATES TO DCD FILE AT STEP 2885000 WRITING COORDINATES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART VELOCITIES SMD 2885100 -14.1128 -8.1195 -23.4089 0 0 -22.2778 PRESSURE: 2885100 -12461 155.017 -186.473 155.017 -11353 108.783 -177.032 97.8129 -14202.1 GPRESSURE: 2885100 110.876 61.835 -112.365 -8.59327 418.149 102.47 -216.907 -92.1938 -1635.97 PRESSAVG: 2885100 572.476 -48.7712 -48.2833 -48.7712 595.627 89.5484 -39.8264 68.2218 -1165.49 GPRESSAVG: 2885100 572.466 -58.9018 -48.1377 -56.6788 579.176 80.4228 -33.3659 85.797 -1160.9 ENERGY: 2885100 6466.3822 12327.1347 5041.6310 255.1002 -113710.6033 1139.7775 1.8627 0.0000 35176.9381 -53301.7769 308.1985 -88478.7150 -53118.8563 308.5324 -12672.0326 -368.9821 454931.3379 0.8707 -3.0869 SMD 2885200 -14.2407 -7.88111 -23.4402 0 0 -11.7301 PRESSURE: 2885200 -12140.5 197.624 136.619 197.624 -11747.8 165.767 154.07 148.553 -13072 GPRESSURE: 2885200 330.006 186.497 27.4268 165.936 255.944 90.8568 48.0607 234.142 -953.218 PRESSAVG: 2885200 601.131 -58.1214 -54.542 -58.1214 628.006 145.352 -38.616 132.093 -1156.52 GPRESSAVG: 2885200 596.503 -53.2812 -64.6794 -58.7729 636.235 162.546 -32.9781 112.497 -1164.79 ENERGY: 2885200 6435.7923 12179.8623 4983.1073 266.7823 -113484.7502 1052.6031 3.1271 0.0000 35281.9250 -53281.5510 309.1183 -88563.4760 -53088.8808 308.7896 -12320.0918 -122.4227 455551.6023 24.2068 22.6486 SMD 2885300 -14.45 -7.95106 -23.3328 0 0 -49.4121 PRESSURE: 2885300 -11290.2 529.825 -22.1893 529.825 -11169.1 -57.0844 -3.81916 -74.5709 -13414.1 GPRESSURE: 2885300 888.471 321.973 -152.193 227.399 563.124 -80.2099 -26.8054 9.52576 -1082.97 PRESSAVG: 2885300 704.403 -20.5047 -18.9384 -20.5047 487.515 55.3162 -3.73087 41.8016 -1167.97 GPRESSAVG: 2885300 706.803 -18.8212 -14.2338 -24.8765 483.072 38.8404 -13.849 46.2271 -1160.58 ENERGY: 2885300 6419.2263 12316.3739 5015.8155 246.7351 -113625.7242 1235.5078 2.6454 0.0000 35160.4218 -53228.9985 308.0537 -88389.4203 -53045.2885 308.8284 -11957.7934 122.8753 454716.9515 7.9820 9.7665 SMD 2885400 -14.3783 -7.98364 -23.2648 0 0 -73.383 PRESSURE: 2885400 -11325.7 121.569 97.1927 121.569 -11488 80.4855 104.637 69.6533 -13402.6 GPRESSURE: 2885400 717.866 214.413 187.731 169.887 342.313 98.3597 145.538 49.3827 -1085.68 PRESSAVG: 2885400 757.872 6.29028 -147.486 6.29028 537.488 -2.77836 -136.883 -18.4717 -1222.44 GPRESSAVG: 2885400 757.224 -5.61541 -143.09 21.0294 544.847 -1.27956 -128.686 -9.62597 -1227.37 ENERGY: 2885400 6357.0354 12213.1805 4979.1565 274.2643 -113772.3347 1288.0650 1.7605 0.0000 35461.5944 -53197.2781 310.6924 -88658.8725 -53013.9273 309.1200 -12072.1061 -8.5008 454766.5023 24.3054 24.9000 SMD 2885500 -14.2895 -8.1034 -23.4893 0 -0 4.25916 PRESSURE: 2885500 -11432.6 -43.6072 -370.631 -43.6072 -11381.4 0.110355 -366.292 -5.61738 -13173.4 GPRESSURE: 2885500 700.623 41.8704 -286.669 -160.203 660.226 123.739 -14.7975 83.8026 -1069.6 PRESSAVG: 2885500 653.856 -90.2525 -147.592 -90.2525 562 157.969 -143.476 151.28 -1227.97 GPRESSAVG: 2885500 658.985 -79.9786 -144.901 -100.367 561.899 167.887 -137.817 146.118 -1223.98 ENERGY: 2885500 6387.0564 12375.8971 5043.0049 246.6188 -113679.7881 1499.2768 2.3335 0.0000 34931.1001 -53194.5006 306.0446 -88125.6006 -53005.9529 308.8272 -11995.8184 97.0817 456081.9275 -4.0369 -1.0309 SMD 2885600 -14.8472 -7.55207 -23.3356 0 0 -49.4611 PRESSURE: 2885600 -11830.3 -55.1864 -121.869 -55.1864 -11943.6 -101.433 -118.552 -114.866 -13471 GPRESSURE: 2885600 529.108 -42.2875 17.9846 -273.876 205.749 -9.94072 29.7398 181.943 -1183.42 PRESSAVG: 2885600 628.899 4.42787 -73.9068 4.42787 510.021 126.479 -70.0618 117 -1169.88 GPRESSAVG: 2885600 627.762 -8.87875 -81.8502 5.59691 511.357 110.933 -83.1926 115.974 -1165.94 ENERGY: 2885600 6384.6678 12148.9409 5077.9838 242.7247 -113429.6933 1153.5377 1.4536 0.0000 35274.0683 -53146.3165 309.0494 -88420.3848 -52958.1097 308.4464 -12414.9253 -149.5207 456926.9470 -10.3194 -8.9403 SMD 2885700 -14.6956 -7.64574 -23.1594 0 0 -111.019 PRESSURE: 2885700 -11394.9 -321.336 -55.5656 -321.336 -11684 40.178 -51.729 40.4673 -13542.5 GPRESSURE: 2885700 850.711 -211.356 54.8565 -361.231 520.246 44.5699 -84.4865 157.363 -1132.63 PRESSAVG: 2885700 704.742 -43.7319 -130.119 -43.7319 529.054 235.722 -128.966 231.329 -1222.52 GPRESSAVG: 2885700 702.444 -37.4414 -131.24 -49.2159 530.689 241.455 -128.739 231.467 -1223.82 ENERGY: 2885700 6373.8750 12269.7852 5013.3057 240.5263 -113734.2622 1431.7743 3.1499 0.0000 35316.8131 -53085.0325 309.4240 -88401.8456 -52895.4489 309.3387 -12207.1433 79.4434 456011.3502 3.7603 3.1040 SMD 2885800 -14.6453 -7.70493 -23.2699 0 0 -72.9982 PRESSURE: 2885800 -11438.9 -106.838 0.922233 -106.838 -11745.4 231.068 8.16274 233.462 -13107 GPRESSURE: 2885800 898.877 7.90506 4.98213 -4.47289 653.824 235.217 13.6508 352.303 -705.565 PRESSAVG: 2885800 679.113 46.1786 70.2448 46.1786 402.756 278.254 78.5992 277.056 -1149.65 GPRESSAVG: 2885800 677.006 39.4912 74.1687 52.6246 399.866 284.49 82.6822 267.834 -1158.68 ENERGY: 2885800 6297.4536 12322.7680 5014.5922 250.9966 -113725.2812 1403.9132 1.0292 0.0000 35344.5727 -53089.9557 309.6672 -88434.5284 -52903.9969 309.6153 -12097.1241 282.3786 455878.5425 -22.5948 -27.2680 SMD 2885900 -13.9737 -8.01166 -23.7201 0 -0 83.0622 PRESSURE: 2885900 -11851 191.359 -123.817 191.359 -11765.4 111.157 -123.463 109.185 -13836.8 GPRESSURE: 2885900 158.276 107.954 -234.68 124.587 445.266 201.492 -188.005 -142.668 -1623.69 PRESSAVG: 2885900 655.361 -1.70906 -118.256 -1.70906 477.72 174.516 -112.389 177.247 -1063.68 GPRESSAVG: 2885900 659.462 7.97641 -110.813 -4.09669 474.528 172.16 -124.766 188.746 -1062.23 ENERGY: 2885900 6345.2294 12260.1006 5043.2344 261.7217 -113505.0265 1316.3292 0.8964 0.0000 35193.8676 -53083.6472 308.3468 -88277.5147 -52899.8054 309.5101 -12484.3694 -340.0483 457440.8627 23.1352 23.9205 SMD 2886000 -13.7346 -8.62305 -23.46 0 0 -7.63286 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2886000 -11522 291.147 -392.04 291.147 -12023.5 274.653 -394.316 283.251 -13303.5 GPRESSURE: 2886000 736.669 -51.2852 -161.166 93.6141 442.135 224.226 -287.612 176.78 -1220.39 PRESSAVG: 2886000 715.873 18.5135 -24.1016 18.5135 520.23 158.864 -23.4439 163.281 -1128.77 GPRESSAVG: 2886000 715.371 22.6438 -32.5385 11.6873 517.202 159.999 -11.0591 152.068 -1131.76 TIMING: 2886000 CPU: 37318.2, 0.0230107/step Wall: 37318.2, 0.0230107/step, 27.9516 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2886000 6380.0832 12196.5023 4970.4534 223.4992 -113601.3261 1415.6311 0.6972 0.0000 35348.7956 -53065.6642 309.7042 -88414.4598 -52877.2723 309.3831 -12282.9937 -13.8635 456766.0230 35.7776 33.6048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2886000 WRITING COORDINATES TO DCD FILE AT STEP 2886000 WRITING COORDINATES TO RESTART FILE AT STEP 2886000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2886000 FINISHED WRITING RESTART VELOCITIES SMD 2886100 -13.3234 -8.2677 -23.5969 0 -0 39.552 PRESSURE: 2886100 -11437.7 139.604 -558.677 139.604 -11813.3 38.8331 -562.702 26.4704 -13172.6 GPRESSURE: 2886100 701.41 -46.7048 -315.053 21.2493 320.785 -118.58 -480.963 191.36 -1198.79 PRESSAVG: 2886100 643.132 -86.1107 -134.9 -86.1107 301.511 34.7662 -137.963 35.3101 -1004.21 GPRESSAVG: 2886100 637.748 -91.0574 -115.799 -82.9116 305.8 19.9254 -144.798 46.3638 -996.856 ENERGY: 2886100 6400.5700 12231.3300 4980.5774 244.6913 -113548.6248 1395.4127 1.0349 0.0000 35232.5501 -53062.4584 308.6857 -88295.0086 -52879.5707 309.3647 -12141.1981 -58.8656 457423.2434 -19.8558 -17.7691 SMD 2886200 -13.721 -8.41453 -23.8169 0 -0 115.66 PRESSURE: 2886200 -11208.4 49.0804 -190.169 49.0804 -11766.9 217.784 -194.573 198.759 -13103.1 GPRESSURE: 2886200 904.17 42.3823 -39.6794 8.95298 163.962 157.324 -128.518 383.615 -1082.8 PRESSAVG: 2886200 659.922 -94.0932 -199.929 -94.0932 513.856 156.214 -204.986 143.727 -1125.1 GPRESSAVG: 2886200 657.478 -99.8893 -213.481 -95.499 510.888 175.505 -209.839 135.636 -1120.32 ENERGY: 2886200 6383.0397 12246.8923 4972.4439 237.8575 -113275.5839 1197.9682 1.5524 0.0000 35203.4286 -53032.4013 308.4305 -88235.8299 -52847.1332 309.0485 -12026.1216 -4.8883 456613.3348 16.2268 16.0146 SMD 2886300 -14.0644 -8.31698 -23.7776 0 -0 101.654 PRESSURE: 2886300 -11485.4 -154.846 -282.074 -154.846 -11037.5 318.172 -277.77 306.828 -12758.7 GPRESSURE: 2886300 845.708 -344.331 -77.1884 -125.252 875.99 294.595 -70.0287 344.201 -648.172 PRESSAVG: 2886300 740.089 -18.7913 -216.034 -18.7913 374.046 80.9707 -216.866 65.4813 -1101.03 GPRESSAVG: 2886300 751.692 -13.0851 -221.989 -11.4421 374.352 70.5387 -203.91 79.4389 -1106.05 ENERGY: 2886300 6347.1264 12286.2007 5028.8305 249.8537 -113692.7336 1453.2394 2.2351 0.0000 35243.8462 -53081.4017 308.7847 -88325.2480 -52897.8935 309.5031 -11760.5448 357.8422 456429.7195 4.3693 6.6647 SMD 2886400 -14.2143 -8.36883 -23.8718 0 -0 134.037 PRESSURE: 2886400 -11604 339.557 -461.686 339.557 -11568.5 400.222 -453.952 385.94 -13167.1 GPRESSURE: 2886400 518.553 197.971 -349.465 16.6503 625.648 315.996 -419.195 272.117 -1164.81 PRESSAVG: 2886400 640.418 46.235 -151.929 46.235 467.676 10.1402 -142.27 -2.54347 -1193.97 GPRESSAVG: 2886400 638.361 39.5552 -141.909 54.7627 471.886 4.01728 -156.03 -16.2222 -1188.13 ENERGY: 2886400 6352.0306 12243.7856 5057.6397 243.1729 -113857.7902 1542.6379 0.9977 0.0000 35421.7662 -52995.7594 310.3435 -88417.5257 -52804.4427 309.3919 -12113.1743 -6.8684 456644.2611 -28.6248 -25.9609 SMD 2886500 -14.1481 -8.29891 -23.7888 0 -0 104.855 PRESSURE: 2886500 -11647.8 315.333 -19.4817 315.333 -11167.4 75.0671 -13.3976 61.7762 -12765.6 GPRESSURE: 2886500 566.992 106.876 -14.4093 231.764 930.568 -82.3872 2.1057 -116.44 -779.88 PRESSAVG: 2886500 695.925 -47.4847 -104.754 -47.4847 428.652 140.549 -99.5049 127.402 -1080.02 GPRESSAVG: 2886500 692.399 -47.0719 -108.042 -61.6478 434.877 150.378 -97.9112 125.883 -1082.02 ENERGY: 2886500 6305.0256 12339.2359 5064.2693 239.2609 -113493.5783 1295.9245 1.5957 0.0000 35288.5675 -52959.6989 309.1765 -88248.2663 -52778.3845 309.6643 -11860.2725 239.2265 456440.2331 14.8535 15.0846 SMD 2886600 -13.9232 -8.04464 -23.4278 0 0 -20.9012 PRESSURE: 2886600 -11793 -150.807 -562.538 -150.807 -11661.7 61.0364 -555.628 42.699 -13229.7 GPRESSURE: 2886600 793.197 -190.115 -387.373 -156.183 600.166 -98.9988 -248.293 33.6958 -642.712 PRESSAVG: 2886600 720.958 63.466 -130.082 63.466 411.04 201.108 -124.652 182.014 -1120.71 GPRESSAVG: 2886600 726.166 67.999 -137.286 68.2841 410.981 197.659 -117.177 184.756 -1119.55 ENERGY: 2886600 6418.8107 12231.7785 5006.4872 265.9847 -113629.6024 1536.4803 2.0236 0.0000 35128.6312 -53039.4062 307.7752 -88168.0375 -52853.9796 309.7228 -12228.1159 250.2169 456460.6548 3.7624 5.8648 SMD 2886700 -14.1031 -8.24172 -23.7818 0 -0 101.71 PRESSURE: 2886700 -11684.1 -7.66675 -52.4567 -7.66675 -12262.8 427.953 -44.0361 411.351 -13462.6 GPRESSURE: 2886700 552.922 -29.3809 -99.2299 -23.2407 39.6214 349.905 -36.4435 307.839 -1290.79 PRESSAVG: 2886700 670.529 13.1181 -100.588 13.1181 354.79 41.3372 -94.8649 24.9706 -1006.26 GPRESSAVG: 2886700 672.559 11.0597 -98.9473 15.5911 347.45 49.552 -94.6282 29.6749 -1005.71 ENERGY: 2886700 6386.4743 12245.2349 5028.2721 260.9117 -113563.2372 1315.8980 1.2712 0.0000 35352.7943 -52972.3806 309.7392 -88325.1749 -52790.8726 309.7320 -12469.8466 -232.7494 456674.3466 6.3538 4.7659 SMD 2886800 -14.4562 -8.56829 -23.9201 0 -0 149.404 PRESSURE: 2886800 -11515.9 238.907 -225.542 238.907 -12306.8 -242.975 -228.038 -261.882 -13086.2 GPRESSURE: 2886800 465.115 209.534 -220.391 74.5572 78.7647 -377.896 -305.693 -210.977 -981.545 PRESSAVG: 2886800 766.156 20.527 -45.7834 20.527 354.338 -9.7564 -41.9886 -30.7194 -1038.91 GPRESSAVG: 2886800 761.224 29.6258 -51.4046 19.8353 355.114 -14.244 -46.7102 -29.4984 -1045.51 ENERGY: 2886800 6467.0418 12242.8208 5021.8971 256.1296 -113217.8639 1194.0015 1.0893 0.0000 35031.0616 -53003.8222 306.9204 -88034.8837 -52821.1970 309.1393 -12302.9529 -145.8885 457604.9461 27.1934 23.6108 SMD 2886900 -14.0031 -8.35533 -23.8665 0 -0 130.451 PRESSURE: 2886900 -11606.7 191.876 -430.314 191.876 -12122.6 -2.32528 -423.728 -26.4973 -13077.3 GPRESSURE: 2886900 572.8 78.6172 -278.677 33.4295 231.765 -150.693 -203.467 -18.3813 -1120.57 PRESSAVG: 2886900 809.862 -3.06524 -34.8131 -3.06524 248.274 -44.8061 -33.1638 -62.7545 -1164.25 GPRESSAVG: 2886900 806.345 -9.90918 -38.1089 -7.79227 246.963 -54.9411 -34.0825 -55.511 -1159.52 ENERGY: 2886900 6455.4164 12264.2086 5049.5658 254.7252 -113412.4959 1359.3206 1.8911 0.0000 35051.4748 -52975.8934 307.0992 -88027.3682 -52793.4935 308.3989 -12268.8789 -105.3337 458321.2894 -35.3726 -35.4049 SMD 2887000 -13.6087 -8.75349 -24.0214 0 -0 183.926 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2887000 -10979.9 -123.581 -195.635 -123.581 -12093.3 23.3913 -186.332 -3.24477 -12921.1 GPRESSURE: 2887000 847.925 -22.2497 -16.6063 176.314 157.211 -45.5122 166.879 155.275 -1012.97 PRESSAVG: 2887000 788.175 -18.7992 -53.5913 -18.7992 241.251 -45.0101 -46.3159 -68.9439 -1119.34 GPRESSAVG: 2887000 792.005 -12.4495 -43.071 -11.3693 247.31 -30.0359 -40.306 -71.3855 -1120.72 TIMING: 2887000 CPU: 37341.1, 0.0229285/step Wall: 37341.1, 0.0229285/step, 27.8454 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2887000 6357.7882 12295.3655 5037.5403 260.1750 -113618.6968 1442.7287 2.5424 0.0000 35300.1230 -52922.4338 309.2777 -88222.5568 -52740.0636 309.4578 -11998.1161 -2.6114 458257.0427 -29.9715 -27.1365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2887000 WRITING COORDINATES TO DCD FILE AT STEP 2887000 WRITING COORDINATES TO RESTART FILE AT STEP 2887000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2887000 FINISHED WRITING RESTART VELOCITIES SMD 2887100 -13.331 -8.51648 -23.7526 0 -0 90.1935 PRESSURE: 2887100 -11471 -297.81 189.818 -297.81 -12124 -451.608 206.123 -476.653 -13075.5 GPRESSURE: 2887100 693.961 -135.795 358.844 -213.637 -185.309 -383.806 328.412 -271.755 -1112.34 PRESSAVG: 2887100 855.756 -96.0667 1.04752 -96.0667 326.404 -30.114 13.0221 -55.6788 -1143.7 GPRESSAVG: 2887100 854.701 -102.043 -2.94873 -100.492 329.25 -31.5251 12.4137 -65.4338 -1152.25 ENERGY: 2887100 6332.3435 12349.3061 4992.0665 258.0813 -113481.8989 1100.8782 2.8785 0.0000 35539.4578 -52906.8870 311.3746 -88446.3448 -52717.1239 310.6988 -12223.5039 -201.2283 458591.6169 12.8199 10.5680 SMD 2887200 -13.2403 -8.24121 -23.3641 0 0 -45.1095 PRESSURE: 2887200 -11136.7 -418.775 87.7133 -418.775 -11764.5 85.6533 100.444 52.5925 -13737.3 GPRESSURE: 2887200 962.36 -161.95 125.755 -248.474 515.365 28.7305 38.2072 -218.727 -1507.09 PRESSAVG: 2887200 847.415 -222.476 -81.9178 -222.476 246.46 -13.7132 -68.5227 -45.9248 -1121.42 GPRESSAVG: 2887200 844.389 -224.822 -72.5282 -217.173 245.293 -9.43134 -65.7623 -49.5403 -1110.45 ENERGY: 2887200 6284.1322 12437.0828 4992.1507 244.3666 -113114.1606 1263.5712 2.7931 0.0000 34999.3220 -52890.7420 306.6423 -87890.0640 -52704.2268 309.9143 -12212.8289 -9.7871 457991.6611 -9.1804 -6.9238 LDB: ============= START OF LOAD BALANCING ============== 37353.4 LDB: ============== END OF LOAD BALANCING =============== 37353.4 SMD 2887300 -13.354 -8.23893 -23.8896 0 -0 137.099 PRESSURE: 2887300 -11427.4 49.735 -160.4 49.735 -12376.2 37.368 -159.935 9.57353 -13069.9 GPRESSURE: 2887300 715.511 38.8195 -79.6605 58.1285 212.959 -165.591 -112.747 90.2056 -1013.74 PRESSAVG: 2887300 718.535 -155.321 -60.6853 -155.321 195.063 -35.2662 -54.4022 -62.3962 -991.766 GPRESSAVG: 2887300 724.675 -159.356 -66.3513 -159.664 203.532 -43.117 -67.7473 -54.4126 -990.427 ENERGY: 2887300 6362.5049 12179.3849 4979.4000 230.9178 -113421.6592 1371.7155 1.6844 0.0000 35395.7516 -52900.3002 310.1156 -88296.0518 -52715.6637 309.5400 -12291.1831 -28.4243 458180.0569 -26.0558 -20.7399 LDB: ============= START OF LOAD BALANCING ============== 37355.7 LDB: TIME 37355.7 LOAD: AVG 1.5111 MAX 1.55428 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22929 LDB: TIME 37355.7 LOAD: AVG 1.5111 MAX 1.55428 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22929 LDB: ============== END OF LOAD BALANCING =============== 37355.7 SMD 2887400 -13.3478 -7.9882 -23.9948 0 -0 173.282 PRESSURE: 2887400 -11328.8 -256.757 50.9813 -256.757 -12364.1 124.156 50.7809 96.7095 -13391.8 GPRESSURE: 2887400 990.027 -282.621 172.816 -254.853 312.292 -3.9649 88.9626 136.536 -1083.65 PRESSAVG: 2887400 730.332 -110.212 103.955 -110.212 389.011 34.8032 102.079 8.11681 -1061.57 GPRESSAVG: 2887400 730.441 -113.566 105.052 -118.075 378.109 35.7077 116.698 12.8758 -1065.31 ENERGY: 2887400 6405.2888 12277.0855 4998.6941 248.7549 -113575.2418 1481.5502 1.9606 0.0000 35205.8161 -52956.0916 308.4515 -88161.9077 -52775.1437 309.8990 -12361.5633 72.8893 457244.5299 19.2578 14.4146 SMD 2887500 -13.0827 -7.83448 -23.6748 0 -0 61.773 PRESSURE: 2887500 -11497 -240.042 -82.0574 -240.042 -12060.8 -147.653 -73.3892 -173.461 -13712.5 GPRESSURE: 2887500 642.66 -230.748 28.8221 -294.716 457.192 -41.9403 -36.5495 -73.9319 -1347.03 PRESSAVG: 2887500 691.736 -133.698 36.2034 -133.698 299.117 57.9141 41.4408 34.0781 -1016.4 GPRESSAVG: 2887500 689.98 -127.706 25.043 -134.098 292.914 65.5691 40.9735 29.656 -1017.61 ENERGY: 2887500 6440.8275 12205.1507 4993.5252 238.2585 -113338.2703 1118.7534 1.6666 0.0000 35374.7593 -52965.3291 309.9316 -88340.0884 -52781.0271 310.1372 -12423.4299 -82.3921 457391.6054 -8.5159 -11.5703 SMD 2887600 -13.5605 -8.33599 -23.9008 0 -0 139.928 PRESSURE: 2887600 -10985 11.4145 -18.7597 11.4145 -11848.5 33.0488 -14.0844 19.4081 -13295.3 GPRESSURE: 2887600 753.164 109.547 -80.4538 -101.96 296.057 166.837 -92.8242 62.4536 -1207.2 PRESSAVG: 2887600 845.378 -103.827 42.603 -103.827 235.685 -54.4449 46.8741 -74.1709 -1060.85 GPRESSAVG: 2887600 847.928 -95.2859 44.5678 -102.691 239.246 -66.5394 44.1382 -69.5874 -1066.07 ENERGY: 2887600 6370.7150 12276.5169 5042.7433 261.5537 -113667.0902 1302.3027 0.8890 0.0000 35415.8303 -52996.5394 310.2915 -88412.3696 -52808.1015 310.2710 -12042.9271 -52.6593 456303.6341 6.7362 7.0340 SMD 2887700 -13.19 -8.03077 -23.9603 0 -0 160.269 PRESSURE: 2887700 -11481.9 -247.262 -32.235 -247.262 -11974 -331.998 -29.0859 -339.656 -13194.7 GPRESSURE: 2887700 670.338 -116.808 84.9997 -219.215 155.993 10.5762 -91.9376 -103.933 -1236.07 PRESSAVG: 2887700 750.179 -109.224 -4.16088 -109.224 318.308 -70.3988 -0.463932 -79.3826 -1124.82 GPRESSAVG: 2887700 754.693 -105.243 -4.9883 -107.866 316.196 -60.3191 -0.508513 -80.8034 -1120.52 ENERGY: 2887700 6338.7067 12268.4974 5002.9558 262.5897 -113450.6768 1230.8593 0.8954 0.0000 35268.1862 -53077.9863 308.9979 -88346.1725 -52891.1079 309.8253 -12216.8703 -136.5788 456287.2616 -18.7793 -16.5429 SMD 2887800 -12.9341 -7.62145 -23.3733 0 0 -44.0228 PRESSURE: 2887800 -11327.5 -405.844 57.903 -405.844 -12157.8 116.226 61.0505 104.375 -12791.8 GPRESSURE: 2887800 703.47 -272 -14.478 -165.852 253.991 4.03265 -159.153 56.739 -1067.3 PRESSAVG: 2887800 729.672 -88.8151 48.7207 -88.8151 352.736 -22.9215 53.2343 -30.6713 -1040.53 GPRESSAVG: 2887800 725.271 -106.839 50.5193 -89.9618 358.518 -23.8666 53.9675 -36.7904 -1036.27 ENERGY: 2887800 6289.7479 12219.0921 5040.0320 239.9396 -113603.9136 1428.4736 0.9381 0.0000 35352.0511 -53033.6392 309.7327 -88385.6902 -52855.0053 309.5713 -12092.3608 -36.6121 456654.0327 13.9578 15.8392 SMD 2887900 -13.0485 -8.07781 -23.1454 0 0 -123.518 PRESSURE: 2887900 -10975.3 -612.184 59.9297 -612.184 -11476.3 240.355 59.684 225.963 -13271.4 GPRESSURE: 2887900 868.622 -395.614 -22.6554 -356.229 650.218 86.8356 -248.181 15.6235 -1319.84 PRESSAVG: 2887900 708.422 -284.594 -33.9648 -284.594 335.899 52.1999 -32.2105 42.637 -1080.49 GPRESSAVG: 2887900 709.634 -277.172 -32.8862 -277.046 337.114 43.6354 -25.1503 39.96 -1082.01 ENERGY: 2887900 6348.9343 12255.8806 5004.1587 256.2453 -113437.8973 1281.3637 0.6840 0.0000 35362.8089 -52927.8218 309.8269 -88290.6307 -52740.8296 309.0047 -11907.6515 66.3315 456425.9862 -12.0560 -11.7524 SMD 2888000 -13.4158 -8.0909 -23.1593 0 0 -119.035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2888000 -11408.2 -266.926 405.266 -266.926 -12460.5 365.781 409.304 351.058 -13377.6 GPRESSURE: 2888000 453.619 -5.94847 128.888 27.0759 36.7776 287.814 236.377 139.299 -1296.72 PRESSAVG: 2888000 678.317 -134.231 7.0018 -134.231 368.452 61.5968 9.02824 45.4035 -1024.54 GPRESSAVG: 2888000 672.785 -135.68 2.23927 -137.211 365.102 65.6916 -6.47534 60.2717 -1015.15 TIMING: 2888000 CPU: 37364.1, 0.0229872/step Wall: 37364.1, 0.0229872/step, 27.9103 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2888000 6414.5390 12236.9124 5025.0132 263.6935 -113301.1009 1112.8554 1.1346 0.0000 35317.6538 -52929.2989 309.4313 -88246.9528 -52738.1196 309.7729 -12415.4198 -268.7737 456220.2685 7.4103 7.5802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2888000 WRITING COORDINATES TO DCD FILE AT STEP 2888000 WRITING COORDINATES TO RESTART FILE AT STEP 2888000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2888000 FINISHED WRITING RESTART VELOCITIES SMD 2888100 -14.0606 -7.80307 -23.4744 0 0 -9.93111 PRESSURE: 2888100 -11876.7 -438.631 342.325 -438.631 -11847.3 588.605 340.157 565.418 -13344.1 GPRESSURE: 2888100 538.164 -295.087 171.893 -165.529 355.145 325.126 224.244 202.152 -954.48 PRESSAVG: 2888100 599.89 -173.623 50.976 -173.623 303.919 69.4124 52.73 50.1957 -954.001 GPRESSAVG: 2888100 600.844 -166.671 56.7508 -173.949 308.976 70.7296 49.1826 37.1506 -954.807 ENERGY: 2888100 6424.0666 12382.6115 5086.4810 232.8960 -113283.3560 1188.9708 1.9000 0.0000 35007.9371 -52958.4931 306.7178 -87966.4301 -52780.3158 309.1598 -12356.0665 -20.3902 455729.9903 -16.7308 -14.9957 SMD 2888200 -13.6233 -8.1771 -23.5782 0 -0 25.7648 PRESSURE: 2888200 -11620.4 -172.976 143.032 -172.976 -11854.2 265.946 141.662 257.575 -13273.7 GPRESSURE: 2888200 835.444 -47.9186 247.399 77.3081 338.617 88.194 84.0509 71.3243 -952.858 PRESSAVG: 2888200 699.405 -74.3206 -49.5193 -74.3206 385.629 67.5441 -51.9314 54.1253 -1016.07 GPRESSAVG: 2888200 697.502 -87.3052 -47.0883 -68.2869 383.456 58.3659 -39.3306 58.8477 -1024.91 ENERGY: 2888200 6436.1729 12271.2272 5000.9328 239.3457 -113297.6225 1183.3419 1.0887 0.0000 35274.8646 -52890.6488 309.0564 -88165.5134 -52713.5153 308.7516 -12249.4301 73.7343 455780.2346 22.9885 18.6826 SMD 2888300 -13.62 -8.18262 -23.3932 0 0 -38.846 PRESSURE: 2888300 -11959.8 -357.027 -33.3374 -357.027 -12234.1 -40.4391 -33.5637 -50.2793 -13779.5 GPRESSURE: 2888300 311.822 -303.225 150.983 -185.136 16.5005 -82.1912 -38.7963 -44.3787 -1532.02 PRESSAVG: 2888300 625.854 -83.406 6.77577 -83.406 372.353 91.963 5.33547 81.8274 -1001.59 GPRESSAVG: 2888300 617.35 -81.1961 15.1265 -86.007 367.061 104.212 6.61106 83.305 -1003.2 ENERGY: 2888300 6374.3284 12373.0339 5029.6953 258.8432 -112906.6490 896.9916 2.2702 0.0000 35062.0748 -52909.4116 307.1921 -87971.4864 -52726.8101 309.2714 -12657.7985 -401.2335 457037.7690 -1.1286 -6.2621 SMD 2888400 -13.8846 -8.17732 -23.4772 0 0 -10.0081 PRESSURE: 2888400 -10755.1 -307.415 197.224 -307.415 -11646.1 426.975 195.278 421.668 -12705.3 GPRESSURE: 2888400 1071.21 -194.574 272.654 -202.639 499.141 214.242 197.542 64.3963 -681.88 PRESSAVG: 2888400 684.077 -114.384 85.6822 -114.384 305.616 28.9027 84.6559 22.3994 -1121.55 GPRESSAVG: 2888400 684.673 -111.539 86.9848 -112.994 317.495 29.8625 83.0291 18.6434 -1132.94 ENERGY: 2888400 6317.5994 12146.8127 4946.0034 250.8979 -113459.3839 1320.9688 1.0151 0.0000 35600.3281 -52875.7586 311.9079 -88476.0867 -52686.2943 309.4826 -11702.1854 296.1569 455844.6221 -43.9518 -43.5899 SMD 2888500 -13.4762 -8.07421 -23.3027 0 0 -70.9763 PRESSURE: 2888500 -11212.3 -237.245 -82.6268 -237.245 -11679.4 -8.01705 -82.3036 -22.824 -13006 GPRESSURE: 2888500 530.442 -83.7396 118.441 -0.239618 32.9714 -154.226 -30.3523 -227.506 -1268.93 PRESSAVG: 2888500 770.322 -120.803 21.8883 -120.803 337.044 28.3564 23.807 17.2971 -1030.44 GPRESSAVG: 2888500 779.156 -130.072 16.1765 -115.072 321.443 24.9829 16.6597 14.4741 -1021.15 ENERGY: 2888500 6313.6482 12286.6906 5013.0232 265.0979 -113231.5735 1221.8597 1.1406 0.0000 35246.5937 -52883.5196 308.8087 -88130.1133 -52689.3436 310.1958 -11965.9065 -235.1708 457312.9032 25.6419 26.4818 SMD 2888600 -13.7587 -8.3914 -23.765 0 -0 89.2686 PRESSURE: 2888600 -11652.4 139.62 179.898 139.62 -11796.6 126.073 181.208 101.61 -13126.6 GPRESSURE: 2888600 670.241 -78.8849 346.289 -3.06059 116.315 -87.9224 245.336 -102.507 -983.087 PRESSAVG: 2888600 741.933 -0.428065 -16.0257 -0.428065 189.455 18.8162 -16.9307 0.39833 -967.196 GPRESSAVG: 2888600 753.603 13.0132 -19.5055 -12.1611 189.644 21.1433 -20.6155 10.5684 -965.408 ENERGY: 2888600 6435.5768 12114.7094 5038.7465 248.1785 -113222.5657 1271.7582 1.7705 0.0000 35224.2060 -52887.6197 308.6126 -88111.8257 -52703.2952 309.2891 -12191.8833 -65.5103 457684.6170 -11.9359 -7.3869 SMD 2888700 -13.7468 -8.0745 -23.8026 0 -0 102.003 PRESSURE: 2888700 -12028.9 -137.213 230.648 -137.213 -11644.3 284.668 222.452 260.622 -12867.5 GPRESSURE: 2888700 340.664 -529.905 274.565 -243.225 339.616 175.332 311.422 80.3207 -743.917 PRESSAVG: 2888700 640.187 -34.4805 163.012 -34.4805 333.26 50.2522 156.676 20.5306 -982.181 GPRESSAVG: 2888700 637.104 -35.8649 159.099 -28.7959 338.456 50.5665 163.365 6.79526 -975.79 ENERGY: 2888700 6454.1138 12203.9749 4979.4437 237.5967 -113204.5460 1342.2765 2.0357 0.0000 35115.4014 -52869.7033 307.6593 -87985.1046 -52690.2786 308.9872 -12180.2649 -21.2121 456981.0167 -2.9113 -0.0767 SMD 2888800 -13.8994 -8.30584 -23.7756 0 -0 92.2682 PRESSURE: 2888800 -11824.8 60.3382 162.443 60.3382 -12410.7 -154.636 162.628 -177.212 -12986.4 GPRESSURE: 2888800 495.772 -52.7989 123.466 -141.007 -196.381 -39.4363 114.503 -21.6569 -946.391 PRESSAVG: 2888800 629.769 -171.363 111.529 -171.363 236.673 39.6515 107.171 18.9966 -886.084 GPRESSAVG: 2888800 618.763 -182.729 114.752 -165.485 245.446 33.4283 101.865 30.0865 -896.689 ENERGY: 2888800 6336.4634 12184.3571 5066.8426 268.8105 -113103.6230 1203.5477 1.8964 0.0000 35061.5706 -52980.1347 307.1877 -88041.7053 -52792.2988 308.8515 -12407.3177 -215.6665 457545.1466 -6.5474 -10.8268 SMD 2888900 -14.1648 -8.55601 -23.7429 0 -0 80.5673 PRESSURE: 2888900 -11435.5 -28.619 103.86 -28.619 -11414.6 -124.207 97.7729 -146.29 -13063.3 GPRESSURE: 2888900 1257.49 -216.263 -11.8525 45.1689 709.549 46.6407 -37.6184 -61.248 -552.402 PRESSAVG: 2888900 636.004 -149.996 114.06 -149.996 279.268 -44.2619 111.685 -66.5679 -902.663 GPRESSAVG: 2888900 640.13 -140.688 113.111 -155.765 278.129 -42.8187 107.488 -61.7698 -900.674 ENERGY: 2888900 6437.0963 12031.6749 4967.4757 228.7714 -113775.6729 1771.9756 1.7792 0.0000 35342.8062 -52994.0937 309.6517 -88336.8999 -52813.7856 309.7000 -11971.1145 471.5446 455442.0654 4.2029 5.8618 SMD 2889000 -14.2264 -7.91207 -23.7 0 -0 65.2956 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2889000 -11792.6 331.449 83.6201 331.449 -11828.4 -91.8842 85.179 -102.444 -13255 GPRESSURE: 2889000 510.896 179.814 -3.13833 54.4654 294.389 88.8426 112.18 3.71741 -1226.75 PRESSAVG: 2889000 732.782 -33.826 149.141 -33.826 413.731 81.3131 146.559 64.2069 -1160.07 GPRESSAVG: 2889000 727.4 -38.7775 148.538 -40.0715 405.683 90.6476 161.793 53.9934 -1159 TIMING: 2889000 CPU: 37387.1, 0.0229538/step Wall: 37387.1, 0.0229538/step, 27.8634 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2889000 6383.1374 12143.2845 5027.2755 260.1021 -113086.8974 1183.2917 1.1275 0.0000 35060.9387 -53027.7400 307.1821 -88088.6787 -52843.0533 309.0330 -12291.9937 -140.4896 457165.3143 -4.5194 -8.6401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2889000 WRITING COORDINATES TO DCD FILE AT STEP 2889000 WRITING COORDINATES TO RESTART FILE AT STEP 2889000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2889000 FINISHED WRITING RESTART VELOCITIES SMD 2889100 -14.1719 -8.05391 -23.3772 0 0 -47.1882 PRESSURE: 2889100 -11369.8 512.627 368.889 512.627 -11387.3 -221.882 370.733 -230.272 -12767.3 GPRESSURE: 2889100 710.292 262.238 281.006 219.011 615.264 -186.934 111.026 -204.04 -929.366 PRESSAVG: 2889100 689.291 22.421 102.148 22.421 473.874 -40.5895 105.689 -48.7248 -1110.51 GPRESSAVG: 2889100 688.552 31.9574 100.437 30.7215 468.916 -46.5988 94.1504 -54.7589 -1113.36 ENERGY: 2889100 6337.1235 12125.5154 4998.9577 225.9895 -113574.4531 1518.9969 0.5572 0.0000 35347.6256 -53019.6875 309.6939 -88367.3130 -52831.1279 308.8301 -11841.4796 132.0634 456417.3599 17.5507 14.7032 SMD 2889200 -13.844 -7.96369 -23.2279 0 0 -99.3825 PRESSURE: 2889200 -11460.7 320.837 381.691 320.837 -11825.6 87.5129 373.972 78.1312 -13472.5 GPRESSURE: 2889200 506.087 196.398 193.157 91.003 -130.431 2.00245 330.769 -53.5655 -1302.66 PRESSAVG: 2889200 741.628 94.5963 30.5453 94.5963 426.119 151.901 25.5207 144.854 -1210.21 GPRESSAVG: 2889200 747.576 86.4226 30.9642 97.9133 422.076 147.96 26.4498 153.368 -1206.88 ENERGY: 2889200 6387.8158 12145.5226 5017.3087 264.2967 -113294.3673 1185.5177 0.7901 0.0000 35282.9568 -53010.1589 309.1273 -88293.1157 -52831.6268 308.8047 -12252.9285 -309.0019 457221.3027 -14.1545 -12.4089 SMD 2889300 -13.6718 -8.25505 -23.4867 0 0 -9.83155 PRESSURE: 2889300 -10617.2 261.354 -88.7857 261.354 -11662.5 181.209 -96.6148 160.057 -13032.1 GPRESSURE: 2889300 1140.17 242.558 -41.3453 106.151 530.137 197.429 210.036 -21.1065 -775.119 PRESSAVG: 2889300 758.457 22.5936 91.7299 22.5936 261.628 73.5568 83.845 57.4328 -992.216 GPRESSAVG: 2889300 762.832 31.1814 87.4363 8.39541 271.459 79.7208 95.6998 49.9907 -984.155 ENERGY: 2889300 6335.8245 12006.7683 5042.5738 250.6563 -113354.0409 1534.7109 1.7200 0.0000 35117.9356 -53063.8516 307.6815 -88181.7872 -52882.0345 309.5664 -11770.5997 298.3962 456580.5879 9.2896 16.7121 SMD 2889400 -13.6615 -8.05107 -23.6113 0 -0 33.1023 PRESSURE: 2889400 -11282.7 195.468 164.66 195.468 -12071.3 74.2706 159.85 51.5949 -13135.3 GPRESSURE: 2889400 893.315 103.369 220.762 166.686 275.893 108.295 115.273 -115.474 -803.28 PRESSAVG: 2889400 782.48 70.5641 -84.8274 70.5641 256.928 -34.9823 -92.0324 -58.7789 -1012.18 GPRESSAVG: 2889400 778.516 60.1292 -79.8034 76.5642 262.006 -48.245 -99.7966 -48.2039 -1009.88 ENERGY: 2889400 6312.5591 12283.1011 4997.5411 260.4740 -113431.9588 1297.9427 2.6989 0.0000 35245.8651 -53031.7769 308.8023 -88277.6421 -52846.7909 309.1048 -12163.0698 121.9759 455839.2146 9.0748 10.2135 SMD 2889500 -13.9848 -7.97208 -23.457 0 0 -20.8435 PRESSURE: 2889500 -11374.4 192.089 400.445 192.089 -11777.6 -149.294 393.15 -159.117 -13767.5 GPRESSURE: 2889500 1010.49 288.023 449.799 -31.6579 576.186 -179.164 161.793 -48.9305 -1202.33 PRESSAVG: 2889500 814.331 -2.65724 43.3649 -2.65724 325.714 16.6496 36.9717 0.775456 -1169.91 GPRESSAVG: 2889500 813.965 -1.93281 45.4965 -4.33388 320.913 24.7753 35.8715 2.02403 -1169.44 ENERGY: 2889500 6367.3068 12207.5759 5028.8958 278.9090 -113416.9855 1391.9843 2.0650 0.0000 35014.0037 -53126.2451 306.7709 -88140.2488 -52946.8474 308.2611 -12306.5118 128.1170 455625.0888 -9.9562 -11.5195 SMD 2889600 -14.8326 -7.92548 -23.2022 0 0 -109.709 PRESSURE: 2889600 -11045.6 -77.193 -49.1959 -77.193 -11666.7 -26.6036 -51.2129 -28.6435 -13705.5 GPRESSURE: 2889600 1058.59 -81.6293 -78.3476 -94.5628 552.734 54.8534 -128.372 -50.0499 -1426.38 PRESSAVG: 2889600 899.89 32.874 40.355 32.874 350.354 -32.7633 34.4847 -39.6918 -1190.84 GPRESSAVG: 2889600 895.123 38.5234 43.139 37.8288 354.63 -35.6666 36.7285 -41.5683 -1194.95 ENERGY: 2889600 6447.1334 12225.9611 5051.9156 252.7984 -113279.9523 1121.9192 0.8139 0.0000 35038.4183 -53140.9923 306.9848 -88179.4106 -52960.8274 308.2574 -12139.2662 61.6477 456101.7848 19.8030 18.2670 SMD 2889700 -15.1109 -7.96579 -23.2623 0 0 -89.1672 PRESSURE: 2889700 -11749.2 135.047 -346.667 135.047 -12642.7 -166.013 -350.395 -183.36 -13334.2 GPRESSURE: 2889700 524.66 74.7921 -162.596 40.7826 254.429 -41.8606 -157.688 -121.841 -1146.3 PRESSAVG: 2889700 767.093 19.3224 6.44423 19.3224 374.382 -40.0959 6.40564 -51.5724 -1160.03 GPRESSAVG: 2889700 769.558 13.492 5.46457 18.6838 373.189 -33.5607 6.84865 -57.6626 -1160.3 ENERGY: 2889700 6429.8288 12279.5523 4975.4971 229.4284 -113423.1345 1063.0635 0.9630 0.0000 35274.4394 -53170.3619 309.0527 -88444.8013 -52984.3573 308.0252 -12575.3472 -122.4036 455444.6750 -6.1841 -5.8499 SMD 2889800 -15.2224 -7.88762 -23.3063 0 0 -74.2528 PRESSURE: 2889800 -10838.5 -316.161 155.306 -316.161 -12008.3 132.664 152.787 115.892 -13175.1 GPRESSURE: 2889800 1238.54 -49.327 64.3528 -97.256 531.173 246.55 71.3559 166.958 -950.226 PRESSAVG: 2889800 792.923 -108.964 53.7353 -108.964 431.612 37.9183 50.5137 22.1295 -1141.52 GPRESSAVG: 2889800 791.985 -98.979 60.2909 -116.455 425.577 35.3197 47.7647 31.3868 -1150.22 ENERGY: 2889800 6385.6892 12237.7895 4998.4261 245.2633 -113438.9431 1282.6451 1.1679 0.0000 35218.8736 -53069.0885 308.5659 -88287.9621 -52884.9750 308.7320 -12007.3109 273.1609 455711.5321 27.6703 22.4469 SMD 2889900 -14.7256 -8.11545 -23.1923 0 0 -114.204 PRESSURE: 2889900 -10904.5 -40.9898 -93.4916 -40.9898 -11641.3 370.966 -94.6497 352.309 -12958.7 GPRESSURE: 2889900 939.746 69.3355 -40.9066 47.1758 556.309 424.453 113.838 294.274 -915.946 PRESSAVG: 2889900 711.911 -77.7941 29.4225 -77.7941 476.156 53.137 25.8955 34.281 -1260.53 GPRESSAVG: 2889900 721.287 -79.5327 19.2534 -65.3264 470.756 51.9166 25.7312 25.0966 -1257.47 ENERGY: 2889900 6440.9744 12055.5949 4988.2881 249.3643 -113398.3222 1241.9831 1.9492 0.0000 35238.3968 -53181.7715 308.7369 -88420.1682 -52990.7691 308.3316 -11834.8504 193.3696 454848.1811 -24.1549 -21.8075 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2890000 -14.2344 -7.83693 -22.8406 0 0 -236.712 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2890000 -11466 -210.306 50.7058 -210.306 -11728.3 -33.4493 51.6379 -37.8209 -13631.5 GPRESSURE: 2890000 541.882 159.303 86.8697 -169.189 449.877 36.2939 57.6505 212.793 -1345.32 PRESSAVG: 2890000 727.901 -107.618 -52.07 -107.618 425.271 1.25354 -52.0752 -8.70068 -1203.32 GPRESSAVG: 2890000 720.767 -122.089 -57.1459 -108.169 438.109 -1.51862 -48.3948 -4.84332 -1200.59 TIMING: 2890000 CPU: 37409.9, 0.0228303/step Wall: 37409.9, 0.0228303/step, 27.7072 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890000 6310.3903 12119.4591 5036.0634 232.5879 -113201.7758 1172.5987 1.8317 0.0000 35152.6769 -53176.1678 307.9859 -88328.8447 -52978.9650 308.7258 -12275.2924 -117.8534 455619.3663 -16.7153 -13.9062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2890000 WRITING COORDINATES TO DCD FILE AT STEP 2890000 WRITING COORDINATES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART VELOCITIES SMD 2890100 -14.2012 -8.00393 -23.0874 0 0 -151.32 PRESSURE: 2890100 -11658.4 -175.438 -348.828 -175.438 -12290.4 -388.364 -346.308 -391.129 -13400.5 GPRESSURE: 2890100 302.033 58.4286 -264.198 35.8192 -63.1173 -183.904 -140.457 -298.553 -1391.38 PRESSAVG: 2890100 669.148 -153.705 -104.343 -153.705 582.443 10.4455 -103.599 7.7626 -1207.98 GPRESSAVG: 2890100 675.99 -149.237 -93.9368 -165.808 579.873 10.5386 -105.509 -2.22125 -1209.15 ENERGY: 2890100 6463.8212 12189.7780 5016.8640 270.3689 -113041.9669 911.2644 2.8805 0.0000 35083.9570 -53103.0329 307.3838 -88186.9898 -52912.7416 307.7412 -12449.7832 -384.1538 454993.4064 14.5363 15.5712 SMD 2890200 -13.6747 -8.2113 -22.9009 0 0 -216.467 PRESSURE: 2890200 -12103.6 -1.9295 -122.727 -1.9295 -11868.4 -89.4972 -113.268 -90.6763 -13121.9 GPRESSURE: 2890200 339.445 84.6854 -0.994279 182.41 144.062 49.9447 -22.3026 -65.9869 -1231.21 PRESSAVG: 2890200 657.411 45.3335 -71.5318 45.3335 425.09 -85.8891 -67.5764 -87.7076 -1117.7 GPRESSAVG: 2890200 657.91 49.9791 -77.4832 48.093 427.534 -78.0489 -61.5391 -86.9435 -1120.31 ENERGY: 2890200 6386.4747 12133.8099 4997.7392 246.1870 -112990.0795 1009.9023 2.3389 0.0000 35072.4996 -53141.1281 307.2834 -88213.6277 -52949.2062 308.4508 -12364.6623 -249.2333 455440.8560 -11.7343 -11.6226 SMD 2890300 -14.0881 -8.30739 -23.2293 0 0 -102.74 PRESSURE: 2890300 -11514.5 152.233 -255.71 152.233 -11358.7 -45.4608 -252.564 -55.3695 -12590.9 GPRESSURE: 2890300 921.81 -44.4949 -108.021 5.06504 601.552 -227.607 -142.29 -143.179 -599.758 PRESSAVG: 2890300 548.516 -56.0079 8.96789 -56.0079 383.214 -58.6163 18.2228 -64.3399 -1019.98 GPRESSAVG: 2890300 554.819 -68.507 17.2868 -45.9873 378.667 -56.838 4.87715 -60.4825 -1013.75 ENERGY: 2890300 6323.2747 12299.2735 4992.7088 238.9701 -113419.8747 1166.5619 2.5520 0.0000 35224.3690 -53172.1649 308.6140 -88396.5339 -52981.4034 308.4548 -11821.3742 307.8680 453944.3072 -29.4151 -26.7534 SMD 2890400 -14.2292 -8.50879 -23.7289 0 -0 70.4879 PRESSURE: 2890400 -11641.3 -8.23064 29.323 -8.23064 -11916 120.227 33.4839 112.533 -12835.4 GPRESSURE: 2890400 603.599 -45.7243 206.224 -6.69868 422.091 109.176 142.043 179.075 -1061.8 PRESSAVG: 2890400 639.889 -62.2854 -104.385 -62.2854 380.146 -24.3642 -100.22 -30.8335 -988.762 GPRESSAVG: 2890400 632.083 -51.7203 -93.5619 -61.6576 380.919 -27.3261 -90.7617 -26.4822 -987.363 ENERGY: 2890400 6401.5562 12154.5120 4973.4603 248.3259 -113300.2573 1247.3319 2.1118 0.0000 35142.0133 -53130.9459 307.8925 -88272.9592 -52943.8425 308.9912 -12130.9210 -12.0373 455057.0948 10.4245 8.5462 SMD 2890500 -13.5341 -8.58767 -23.326 0 0 -69.8245 PRESSURE: 2890500 -11920.6 -369.855 -437.298 -369.855 -12444 218.227 -433.979 208.832 -13601.6 GPRESSURE: 2890500 437.733 -247.836 -259.915 -124.282 325.289 -66.288 -305.223 3.43998 -1363.77 PRESSAVG: 2890500 673.937 -39.9116 -73.5803 -39.9116 310.867 81.2682 -69.6884 74.1397 -1065.35 GPRESSAVG: 2890500 681.608 -28.4029 -96.8998 -44.5114 305.728 75.7329 -75.5557 74.2525 -1063.39 ENERGY: 2890500 6418.2039 12164.1508 5008.0006 244.9141 -113476.8173 1224.5821 1.9213 0.0000 35279.4548 -53135.5896 309.0966 -88415.0444 -52951.4612 308.7614 -12655.4222 -200.2486 454650.3184 -26.8473 -25.3518 SMD 2890600 -13.0049 -8.12386 -23.3648 0 0 -56.6893 PRESSURE: 2890600 -11626.1 113.791 -219.264 113.791 -11960 -4.5731 -212.484 -20.5999 -13136.2 GPRESSURE: 2890600 795.059 147.745 -271.9 196.528 579.722 -90.7376 -183.157 -112.99 -889.707 PRESSAVG: 2890600 751.357 -93.2909 -146.276 -93.2909 290.353 78.3903 -142.16 65.1154 -1022.35 GPRESSAVG: 2890600 740.923 -100.843 -137.177 -89.4756 297.962 74.7124 -139.239 62.3726 -1025.69 ENERGY: 2890600 6528.9907 12143.5374 5008.9341 240.6047 -113577.9103 1396.2128 2.8561 0.0000 35165.5217 -53091.2530 308.0984 -88256.7747 -52910.9210 309.0973 -12240.7544 161.6915 454284.1446 6.4522 4.3985 SMD 2890700 -13.1796 -8.38519 -23.1457 0 0 -133.156 PRESSURE: 2890700 -11660.8 -165.041 -129.815 -165.041 -12191.7 349.455 -126.318 324.495 -13216.7 GPRESSURE: 2890700 576.357 -101.019 -38.0113 -200.09 -2.56305 253.051 -71.2241 152.055 -984.75 PRESSAVG: 2890700 816.54 -167.573 -40.2969 -167.573 311.359 89.5141 -33.9413 69.0102 -1017.89 GPRESSAVG: 2890700 815.388 -167.919 -48.1469 -172.296 299.318 99.3763 -27.0808 77.5809 -1025.02 ENERGY: 2890700 6448.7697 12150.6351 5013.4283 237.4419 -113422.7750 1179.1556 3.8021 0.0000 35215.4885 -53174.0538 308.5362 -88389.5423 -52984.7234 308.6535 -12356.3951 -136.9851 454362.2495 36.6710 29.8960 SMD 2890800 -13.2274 -8.10832 -23.0029 0 0 -183.112 PRESSURE: 2890800 -11368.2 -139.219 -455.734 -139.219 -12014.1 -61.4188 -454.644 -83.7442 -13203.9 GPRESSURE: 2890800 822.758 -136.635 -284.601 -187.021 90.3744 -158.206 -284.983 -55.1191 -1125.78 PRESSAVG: 2890800 813.454 -113.733 -102.743 -113.733 223.422 57.5333 -101.432 32.4635 -1085.33 GPRESSAVG: 2890800 819.745 -113.309 -90.2888 -106.703 232.286 56.8213 -111.474 22.9124 -1084.09 ENERGY: 2890800 6389.7614 12170.2054 5008.6900 264.7914 -113566.2071 1319.1470 2.3392 0.0000 35289.4179 -53121.8548 309.1839 -88411.2727 -52940.8379 308.6949 -12195.4052 -70.8828 454034.2532 -16.1506 -10.6869 SMD 2890900 -13.9317 -7.90891 -23.2989 0 0 -80.634 PRESSURE: 2890900 -11254.7 -282.556 -100.271 -282.556 -11474.4 103.64 -94.4549 75.9633 -13083.2 GPRESSURE: 2890900 555.315 42.3863 -36.8835 -68.6135 469.146 32.9014 111.938 -24.9125 -873.471 PRESSAVG: 2890900 769.89 -128.849 23.1304 -128.849 261.5 -10.4115 28.901 -36.848 -1023.59 GPRESSAVG: 2890900 763.529 -127.514 16.8443 -130.443 261.439 -7.0636 31.3524 -35.6348 -1009.47 ENERGY: 2890900 6300.4458 12080.6007 5024.9869 256.7798 -113508.9926 1329.0266 3.3112 0.0000 35300.9415 -53212.9001 309.2849 -88513.8417 -53020.5331 308.4534 -11937.4069 50.3296 455106.3470 2.5987 5.1669 SMD 2891000 -13.984 -7.99763 -23.3522 0 0 -62.453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2891000 -11035.4 -462.488 -275.395 -462.488 -11595.5 -164.239 -275.528 -189.135 -13227 GPRESSURE: 2891000 976.26 -395.552 -63.0869 -370.296 358.778 -96.5967 138.493 42.6918 -1095.52 PRESSAVG: 2891000 776.604 -124.169 -47.4631 -124.169 195.14 -27.2356 -42.9199 -51.5695 -930.588 GPRESSAVG: 2891000 788.37 -128.542 -53.2448 -127.542 200.82 -30.9974 -42.195 -55.2016 -937.059 TIMING: 2891000 CPU: 37432.8, 0.0228623/step Wall: 37432.8, 0.0228623/step, 27.7396 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2891000 6346.7054 12171.2334 4949.8061 242.2256 -113531.9143 1319.1570 2.4491 0.0000 35244.0334 -53256.3043 308.7863 -88500.3377 -53075.4580 308.6501 -11952.6289 79.8393 455999.1370 13.7187 17.3769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2891000 WRITING COORDINATES TO DCD FILE AT STEP 2891000 WRITING COORDINATES TO RESTART FILE AT STEP 2891000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2891000 FINISHED WRITING RESTART VELOCITIES SMD 2891100 -14.0126 -7.95492 -23.5305 0 0 -0.867223 PRESSURE: 2891100 -11671.5 -254.737 91.3314 -254.737 -12599.5 73.8498 88.66 53.6528 -13318.7 GPRESSURE: 2891100 470.599 -50.3762 170.237 -116.176 -168.984 149.047 59.5156 162.11 -1182.02 PRESSAVG: 2891100 678.643 -125.21 8.0408 -125.21 262.045 21.8781 4.946 -2.46788 -1030.36 GPRESSAVG: 2891100 677.592 -125.803 3.96378 -132.324 260.996 16.7822 8.42276 -9.00524 -1024.66 ENERGY: 2891100 6355.5717 12166.4410 4958.6208 271.3797 -113280.3855 1145.4094 2.2126 0.0000 35200.9327 -53179.8175 308.4087 -88380.7503 -52992.2728 308.3444 -12529.8736 -293.4678 456608.7681 -29.8904 -28.6900 SMD 2891200 -14.1396 -8.29287 -23.7754 0 -0 83.8647 PRESSURE: 2891200 -11668.4 -423.499 109.797 -423.499 -12621.2 37.3687 101.115 20.1128 -13696.6 GPRESSURE: 2891200 579.026 -252.561 -78.4535 -217.468 10.5882 20.2621 -61.1856 194.67 -1568.62 PRESSAVG: 2891200 805.019 -199.608 11.8253 -199.608 325.505 60.149 5.8022 41.3932 -1136.1 GPRESSAVG: 2891200 805.608 -197.811 20.5237 -188.642 322.149 61.5964 6.47156 45.3224 -1140.93 ENERGY: 2891200 6410.0521 12112.1285 4969.1791 252.3278 -113232.0929 1138.8910 2.8016 0.0000 35216.6720 -53130.0408 308.5466 -88346.7128 -52944.6208 308.9639 -12662.0681 -326.3364 456469.4875 -1.8574 -4.3921 LDB: ============= START OF LOAD BALANCING ============== 37445 LDB: ============== END OF LOAD BALANCING =============== 37445 SMD 2891300 -13.801 -8.33513 -23.9821 0 -0 155.324 PRESSURE: 2891300 -11346.2 -221.846 -146.787 -221.846 -12163.3 217.496 -149.439 192.506 -13999.4 GPRESSURE: 2891300 822.675 -99.6287 -202.321 -100.342 499.254 143.14 -148.297 296.567 -1402.35 PRESSAVG: 2891300 746.04 -259.491 -54.0792 -259.491 436.568 55.1463 -57.5606 35.6741 -1185.87 GPRESSAVG: 2891300 739.344 -264.084 -54.0672 -256.765 437.236 62.0799 -59.2434 39.9184 -1190.29 ENERGY: 2891300 6435.9536 12170.7251 4988.4731 231.7639 -113624.4603 1372.1256 4.8917 0.0000 35337.0571 -53083.4703 309.6013 -88420.5274 -52899.4210 308.4180 -12502.9700 -26.8062 455549.2735 -1.0860 -4.5700 LDB: ============= START OF LOAD BALANCING ============== 37447.3 LDB: TIME 37447.3 LOAD: AVG 1.50171 MAX 1.55288 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21695 LDB: TIME 37447.3 LOAD: AVG 1.50171 MAX 1.55288 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21695 LDB: ============== END OF LOAD BALANCING =============== 37447.3 SMD 2891400 -13.8585 -8.07316 -24.0516 0 -0 179.1 PRESSURE: 2891400 -11426.3 -288.108 144.903 -288.108 -11844.1 373.577 136.816 365.74 -13203.2 GPRESSURE: 2891400 556.355 -255.163 45.4205 -193.464 559.792 133.887 205.359 232.871 -910.83 PRESSAVG: 2891400 814.402 -101.257 -65.7473 -101.257 380.057 116.686 -73.0093 98.4255 -1162.78 GPRESSAVG: 2891400 820.203 -92.0457 -58.664 -115.408 372.062 105.648 -67.7041 94.0986 -1161.01 ENERGY: 2891400 6454.8928 12179.8753 4956.9354 254.2608 -113483.7435 1235.8101 2.1613 0.0000 35241.1970 -53158.6108 308.7615 -88399.8078 -52977.6314 309.3343 -12157.8733 68.4393 454896.5231 10.5602 10.4197 SMD 2891500 -13.8367 -8.37436 -23.65 0 -0 39.2577 PRESSURE: 2891500 -11632.2 -514.424 32.4601 -514.424 -11812 292.471 29.3161 288.202 -13142.3 GPRESSURE: 2891500 443.705 -219.865 -5.55216 -490.137 118.277 70.8902 1.56965 186.947 -935.591 PRESSAVG: 2891500 717.489 -158.216 -39.7515 -158.216 447.844 23.1406 -46.4125 22.3057 -1146.07 GPRESSAVG: 2891500 713.368 -165.6 -42.6761 -136.928 453.048 28.0775 -48.0316 28.7807 -1143.28 ENERGY: 2891500 6387.7402 12169.8330 5023.8660 262.0608 -113444.4074 1199.6783 1.8495 0.0000 35186.4735 -53212.9061 308.2820 -88399.3795 -53023.9108 309.6492 -12195.5081 -124.5360 455548.6995 6.4226 7.7125 SMD 2891600 -13.6139 -8.4489 -23.5108 0 0 -9.45108 PRESSURE: 2891600 -10989.2 -357.358 64.597 -357.358 -11757.4 190.866 63.6797 182.616 -12975.3 GPRESSURE: 2891600 1200.71 -259.288 -60.7438 -156.579 285.585 32.5203 -50.1845 30.3254 -1028.22 PRESSAVG: 2891600 838.899 -175.842 1.01261 -175.842 335.292 78.5645 0.922223 73.2021 -1176.75 GPRESSAVG: 2891600 833.68 -165.044 4.76642 -186.433 337.46 79.4015 -2.33972 65.8781 -1177.6 ENERGY: 2891600 6373.8216 12256.7356 5017.9504 251.1423 -113485.6384 1275.7600 1.6478 0.0000 35177.2090 -53131.3717 308.2008 -88308.5807 -52944.6561 308.4143 -11907.2740 152.6898 455941.5789 -0.8513 -2.1541 SMD 2891700 -13.9679 -8.53722 -23.6506 0 -0 38.7752 PRESSURE: 2891700 -11189.7 -356.169 -95.447 -356.169 -11493.4 134.501 -98.335 127.862 -12803.2 GPRESSURE: 2891700 832.972 -440.716 78.8167 -77.6172 645.765 79.3953 -6.81604 111.005 -737.204 PRESSAVG: 2891700 684.595 -148.835 15.4809 -148.835 369.903 97.2596 13.506 88.8957 -1133.1 GPRESSAVG: 2891700 686.336 -161.543 6.69484 -136.595 374.614 105.2 8.95392 86.8516 -1127.29 ENERGY: 2891700 6396.9947 12291.9720 5006.0267 246.2170 -113801.5615 1426.1175 2.0459 0.0000 35220.1209 -53212.0669 308.5768 -88432.1878 -53027.2076 309.2202 -11828.7771 247.1777 455412.2639 -26.1996 -22.1140 SMD 2891800 -13.6553 -8.56278 -23.5059 0 0 -11.8429 PRESSURE: 2891800 -11543 -397.936 -64.298 -397.936 -12102.2 -73.249 -60.704 -80.3455 -13294.7 GPRESSURE: 2891800 337.941 -160.194 -218.214 -134.752 264.308 -48.3878 79.7597 -171.401 -1270.2 PRESSAVG: 2891800 702.252 -51.3842 29.075 -51.3842 398.438 36.6689 30.2296 30.2084 -1017.65 GPRESSAVG: 2891800 708.757 -50.4656 28.5337 -60.5882 392.471 30.1268 36.5582 50.1157 -1014.72 ENERGY: 2891800 6368.0704 12157.4240 5003.3337 265.5542 -113538.4164 1291.9469 1.0022 0.0000 35100.4325 -53350.6525 307.5282 -88451.0850 -53162.3009 308.1836 -12313.2957 -222.6505 456222.5799 27.6796 28.8373 SMD 2891900 -13.8091 -8.15963 -23.5955 0 -0 18.9315 PRESSURE: 2891900 -11666.5 188.731 43.0197 188.731 -12718.7 316.839 40.4142 315.527 -13531.9 GPRESSURE: 2891900 493.312 106.982 300.408 83.5964 108.792 55.4607 46.9611 52.1044 -1429.68 PRESSAVG: 2891900 623.648 -152.702 46.9101 -152.702 252.66 199.508 47.5376 193.447 -868.663 GPRESSAVG: 2891900 622.583 -144.942 56.169 -157.37 255.685 199.51 52.2415 176.225 -882.773 ENERGY: 2891900 6495.3162 12283.0132 4977.1205 230.3346 -113274.0921 1107.5082 0.6956 0.0000 34959.7096 -53220.3940 306.2952 -88180.1037 -53034.0735 307.9134 -12639.0206 -275.8585 456345.9985 2.5483 -1.5018 SMD 2892000 -14.064 -8.26109 -23.4216 0 0 -41.8144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2892000 -11928.2 155.596 -58.36 155.596 -12502.8 165.496 -53.9408 166.644 -13826 GPRESSURE: 2892000 460.766 -70.2362 -101.005 27.2497 304.641 234.324 -101.116 23.9579 -1357.57 PRESSAVG: 2892000 640.297 -59.7148 66.4479 -59.7148 291.533 154.26 68.8644 155.872 -993.303 GPRESSAVG: 2892000 635.554 -66.4432 64.0755 -66.5555 292.041 155.155 66.4885 155.43 -991.316 TIMING: 2892000 CPU: 37455.7, 0.0229004/step Wall: 37455.7, 0.0229004/step, 27.7794 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2892000 6442.0699 12216.7906 4963.2518 252.5099 -113364.6931 1275.4372 0.8047 0.0000 35013.4854 -53200.3435 306.7664 -88213.8289 -53016.0794 308.1909 -12752.3498 -197.3862 456719.4150 -20.4909 -21.2403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2892000 WRITING COORDINATES TO DCD FILE AT STEP 2892000 WRITING COORDINATES TO RESTART FILE AT STEP 2892000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2892000 FINISHED WRITING RESTART VELOCITIES SMD 2892100 -13.8296 -8.35545 -23.4056 0 0 -47.718 PRESSURE: 2892100 -11488.9 -375.619 237.935 -375.619 -12937.6 4.58411 233.27 2.62237 -13503.7 GPRESSURE: 2892100 710.054 -303.573 -12.1877 -148.146 -156.814 -19.6529 87.9108 -15.1691 -1063.79 PRESSAVG: 2892100 779.533 -109.425 121.19 -109.425 242.784 49.8906 118.892 48.5178 -941.265 GPRESSAVG: 2892100 773.213 -106.544 118.932 -101.683 234.212 57.0234 108.306 47.1015 -940.579 ENERGY: 2892100 6484.1934 12155.8340 4996.8595 236.8198 -113507.7056 1337.6931 1.2583 0.0000 35139.7338 -53155.3137 307.8725 -88295.0475 -52973.4393 308.9493 -12643.4165 -170.1841 455857.7831 27.0170 22.2820 SMD 2892200 -13.4949 -8.14044 -23.5421 0 0 -0.661852 PRESSURE: 2892200 -11285 -211.863 -136.64 -211.863 -11425.3 133.402 -140.662 132.509 -12411.2 GPRESSURE: 2892200 738.817 30.1471 -227.849 147.986 583.908 103.234 -126.292 222.866 -422.245 PRESSAVG: 2892200 723.922 -136.337 38.2223 -136.337 307.107 61.6974 33.5281 57.8624 -1046.84 GPRESSAVG: 2892200 724.665 -135.61 32.0324 -135.866 305.257 55.1333 39.8781 64.7696 -1052.24 ENERGY: 2892200 6369.0301 12413.8520 5041.1686 261.1204 -113438.0029 1338.6529 0.4896 0.0000 34840.5337 -53173.1556 305.2511 -88013.6892 -52988.7523 308.1244 -11707.1813 300.1600 455345.4747 -5.2710 -7.4392 SMD 2892300 -13.4376 -8.43942 -23.7655 0 -0 76.5858 PRESSURE: 2892300 -10590.3 -218.02 237.006 -218.02 -11403.6 116.174 233.031 105.291 -12581.1 GPRESSURE: 2892300 1207.22 -48.5271 85.8576 135.358 802.796 -155.428 -14.4557 -124.413 -606.146 PRESSAVG: 2892300 722.618 -116.654 167.505 -116.654 325.682 26.0723 163.017 19.3025 -1057.33 GPRESSAVG: 2892300 726.864 -122.261 176.364 -112.537 333.474 20.6764 156.932 19.8228 -1055.63 ENERGY: 2892300 6455.7282 12149.2273 4962.3896 231.6004 -113572.7833 1574.2978 0.8759 0.0000 35164.7505 -53033.9135 308.0917 -88198.6640 -52851.9966 307.9629 -11525.0369 467.9570 456506.9758 -3.0084 1.5697 SMD 2892400 -13.3091 -8.88515 -23.5281 0 0 -6.20271 PRESSURE: 2892400 -10736.2 -375.209 59.1842 -375.209 -11833.5 -77.731 54.0292 -97.639 -12817.4 GPRESSURE: 2892400 1127.49 -11.1449 -139.624 -190.245 518.624 10.8438 35.538 -263.925 -959.301 PRESSAVG: 2892400 741.466 -120.759 34.2725 -120.759 386.14 -22.9957 30.4425 -41.343 -1111.7 GPRESSAVG: 2892400 746.343 -120.784 29.2263 -133.367 385.153 -13.517 37.556 -45.5455 -1112.06 ENERGY: 2892400 6284.2687 12182.6965 5029.3080 228.4668 -113470.5654 1477.5386 1.2877 0.0000 35192.1483 -53074.8507 308.3317 -88266.9990 -52891.7881 308.7292 -11795.6777 228.9366 455931.7208 5.3032 6.4779 SMD 2892500 -13.7008 -8.31397 -23.2991 0 0 -86.1363 PRESSURE: 2892500 -11444.5 -312.446 -87.7753 -312.446 -11284 47.5257 -87.98 25.2442 -12729.1 GPRESSURE: 2892500 741.479 -295.731 20.2595 -256.927 777.314 128.235 134.765 127.18 -859.208 PRESSAVG: 2892500 712.91 -224.09 -1.96183 -224.09 434.028 37.5133 -1.78502 15.6098 -1142.09 GPRESSAVG: 2892500 707.611 -225.303 4.2781 -219.663 435.188 32.1416 -6.69274 18.9802 -1134.1 ENERGY: 2892500 6444.5296 12230.3877 5062.2328 253.2961 -113591.1833 1389.1802 1.5393 0.0000 35260.7793 -52949.2382 308.9330 -88210.0175 -52766.9783 309.3930 -11819.1801 219.8617 455374.8893 1.6177 2.9000 SMD 2892600 -13.8187 -7.34061 -23.5577 0 -0 3.37681 PRESSURE: 2892600 -11292.8 82.3864 300.396 82.3864 -11289.1 -1.82771 296.912 -6.04578 -13386.7 GPRESSURE: 2892600 889.418 -206.766 302.31 -145.567 878.571 4.10513 325.508 -78.7349 -1170.71 PRESSAVG: 2892600 655.9 -121.137 9.25978 -121.137 522.99 69.5853 5.46577 57.0479 -1202.23 GPRESSAVG: 2892600 656.685 -120.338 3.74376 -114.52 528.273 66.4919 10.4651 58.2158 -1198.62 ENERGY: 2892600 6391.1295 12207.4066 5051.9481 253.4130 -113370.2647 1244.2470 0.6500 0.0000 35389.2694 -52832.2009 310.0588 -88221.4703 -52641.2652 309.2447 -11989.5302 199.0932 456257.0161 -7.7799 -4.5534 SMD 2892700 -14.2579 -6.44308 -22.9439 0 0 -210.205 PRESSURE: 2892700 -11572.2 -38.3194 175.582 -38.3194 -11684.7 60.3665 181.627 56.4259 -12973.5 GPRESSURE: 2892700 698.495 52.0832 428.514 26.39 514.755 -90.5876 339.876 -60.3122 -564.569 PRESSAVG: 2892700 679.529 -114.658 32.3488 -114.658 421.63 -61.0241 31.1926 -69.0219 -1150.59 GPRESSAVG: 2892700 683.055 -108.583 34.0678 -117.632 419.882 -58.7061 32.082 -76.643 -1158.07 ENERGY: 2892700 6413.9037 12322.1249 5040.1326 251.6202 -113563.3109 1469.5701 1.6564 0.0000 35161.6294 -52902.6737 308.0643 -88064.3030 -52709.4149 309.2474 -12076.7967 216.2270 456189.2906 -16.4776 -18.3782 SMD 2892800 -14.5202 -6.45322 -22.8818 0 0 -232.112 PRESSURE: 2892800 -11130.1 132.931 112.14 132.931 -11702.5 1.49703 121.812 -11.3271 -13387.5 GPRESSURE: 2892800 860.662 162.269 285.26 312.426 495.384 95.4286 204.847 -121.573 -1047.66 PRESSAVG: 2892800 764.374 -90.9034 70.9457 -90.9034 519.388 2.65904 80.0691 -3.62792 -1171.14 GPRESSAVG: 2892800 759.088 -96.165 72.1769 -93.3643 516.893 -2.26897 73.5477 1.92923 -1168.84 ENERGY: 2892800 6324.2497 12312.5110 5047.5725 257.4133 -113347.1568 1328.3524 0.9959 0.0000 35163.2771 -52912.7848 308.0788 -88076.0620 -52729.1326 309.4262 -12073.3908 102.7952 456128.4395 37.5420 35.7136 SMD 2892900 -14.7215 -6.69692 -22.9576 0 0 -206.13 PRESSURE: 2892900 -11685.8 168.777 300.925 168.777 -11592.4 420.787 309.777 407.628 -13713.9 GPRESSURE: 2892900 543.773 87.97 295.62 183.704 258.587 295.577 138.817 278.004 -1698.85 PRESSAVG: 2892900 747.293 -10.6902 263.358 -10.6902 460.386 127.429 273.889 113.22 -1190.28 GPRESSAVG: 2892900 752.636 -5.77826 259.29 -13.5603 467.145 126.436 273.331 107.863 -1196.2 ENERGY: 2892900 6369.5274 12108.9531 5007.3298 252.8670 -113341.0588 1357.9892 2.6535 0.0000 35229.0586 -53012.6802 308.6551 -88241.7388 -52820.7631 309.4041 -12330.6897 -298.8311 457680.6790 5.8008 7.8613 SMD 2893000 -14.6771 -6.96924 -23.1388 0 0 -143.529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2893000 -11223.2 -93.5807 -290.418 -93.5807 -12110.9 259.962 -296.741 240.303 -13515.1 GPRESSURE: 2893000 886.306 63.6059 -150.338 -85.8035 500.458 120.609 -207.703 332.636 -1352.43 PRESSAVG: 2893000 710.949 -113.499 80.253 -113.499 533.862 143.199 83.0163 126.977 -1272.57 GPRESSAVG: 2893000 710.405 -113.727 75.5027 -109.552 525.587 148.111 84.6157 119.886 -1265.66 TIMING: 2893000 CPU: 37478.7, 0.0229844/step Wall: 37478.7, 0.0229844/step, 27.875 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2893000 6413.8948 12259.3470 5052.4116 254.6939 -113712.9878 1417.9271 2.7313 0.0000 35354.2808 -52957.7013 309.7522 -88311.9821 -52779.7078 309.2868 -12283.0547 11.4464 456016.5870 -9.2517 -9.8885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2893000 WRITING COORDINATES TO DCD FILE AT STEP 2893000 WRITING COORDINATES TO RESTART FILE AT STEP 2893000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2893000 FINISHED WRITING RESTART VELOCITIES SMD 2893100 -15.0365 -6.87535 -22.9085 0 0 -223.897 PRESSURE: 2893100 -10892.4 131.371 -126.94 131.371 -11592.5 126.18 -135.306 117.344 -13129.8 GPRESSURE: 2893100 1188.91 39.504 68.1737 -119.226 718.04 215.119 -13.2093 9.82866 -993.409 PRESSAVG: 2893100 738.817 -38.2554 78.196 -38.2554 458.729 84.034 70.6198 67.597 -1252.17 GPRESSAVG: 2893100 742.614 -45.1031 87.9199 -40.291 462.823 86.8615 66.2967 83.6707 -1252.45 ENERGY: 2893100 6377.6413 12299.4746 5032.4010 262.1602 -113542.4463 1262.7528 2.6996 0.0000 35323.1885 -52982.1282 309.4798 -88305.3167 -52794.2168 308.9081 -11871.5728 304.5118 456008.9940 -18.2068 -15.6696 SMD 2893200 -15.2968 -6.97655 -23.42 0 0 -46.5524 PRESSURE: 2893200 -11242.9 -215.526 152.599 -215.526 -12124.7 169.805 144.111 159.747 -13636 GPRESSURE: 2893200 744.758 -283.373 269.306 -350.223 117.429 53.5138 233.823 175.467 -1483.23 PRESSAVG: 2893200 780.346 47.012 67.7381 47.012 437.874 1.72039 57.7965 -9.86921 -1238.59 GPRESSAVG: 2893200 774.655 51.3973 67.3056 45.6717 436.109 -6.50954 57.2016 -17.339 -1236.84 ENERGY: 2893200 6469.1884 12269.2264 5040.8228 235.9346 -113312.1319 1178.4527 2.4479 0.0000 35263.8396 -52852.2195 308.9598 -88116.0591 -52672.3688 309.9103 -12334.5176 -207.0135 456560.0723 -6.7895 -8.6927 SMD 2893300 -15.2973 -6.69651 -23.6823 0 -0 44.2358 PRESSURE: 2893300 -11830.7 -124.578 -93.7904 -124.578 -12691.1 203.054 -102.312 194.754 -13527.7 GPRESSURE: 2893300 612.635 -194.098 23.4537 -171.158 215.135 -66.2351 -152.597 139.724 -1205.15 PRESSAVG: 2893300 793.029 -43.0296 196.647 -43.0296 361.162 36.8933 187.466 27.5763 -1163.02 GPRESSAVG: 2893300 797.563 -44.874 195.102 -40.937 364.995 38.4804 197.799 23.9162 -1168.2 ENERGY: 2893300 6384.3173 12304.5224 4965.8545 237.0088 -113732.5951 1327.4977 1.1578 0.0000 35659.9648 -52852.2718 312.4304 -88512.2366 -52661.7135 310.3229 -12683.1778 -125.7921 455605.1273 -2.9438 -1.8819 SMD 2893400 -15.5455 -6.65051 -23.3903 0 0 -57.571 PRESSURE: 2893400 -10915.4 256.873 138.301 256.873 -12175.3 -186.661 135.167 -197.734 -13150.8 GPRESSURE: 2893400 948.06 -3.66365 62.6869 151.586 150.95 -247.682 15.2502 -330.111 -946.298 PRESSAVG: 2893400 885.073 -11.0528 0.505333 -11.0528 348.8 -34.2172 -4.03178 -42.074 -1083.16 GPRESSAVG: 2893400 876.56 -5.08731 0.810617 -8.49048 339.243 -34.115 -4.94593 -30.7315 -1081.56 ENERGY: 2893400 6339.9697 12414.6333 5009.5308 258.7378 -113306.7242 1231.3709 1.3707 0.0000 35134.0792 -52917.0318 307.8230 -88051.1110 -52725.6573 309.7636 -12080.5195 50.9040 455770.4363 50.2382 44.7467 SMD 2893500 -15.3352 -6.0938 -23.4834 0 0 -25.5777 PRESSURE: 2893500 -11393.1 -287.998 -267.479 -287.998 -12412.2 -42.0562 -266.886 -70.8961 -13474.8 GPRESSURE: 2893500 778.949 -201.298 -25.0231 -352.89 100.25 22.2559 -179.725 -216.716 -1333.7 PRESSAVG: 2893500 780.911 -67.1852 64.099 -67.1852 303.986 -161.609 61.2702 -181.978 -1160.74 GPRESSAVG: 2893500 779.84 -64.1688 63.4972 -73.4785 303.313 -163.295 54.7903 -180.104 -1159.94 ENERGY: 2893500 6438.7484 12252.3566 5065.7676 285.1628 -113564.5280 1311.6493 3.1276 0.0000 35309.2763 -52898.4394 309.3579 -88207.7157 -52718.0863 309.5545 -12426.7153 -151.5009 455549.6556 -25.2801 -25.5953 SMD 2893600 -15.2493 -5.63982 -23.5778 0 -0 6.87635 PRESSURE: 2893600 -11302.5 -332.891 110.886 -332.891 -11852.3 150.438 113.023 126.725 -13350.3 GPRESSURE: 2893600 720.564 -42.4853 38.2566 -155.523 363.357 -32.901 67.333 -84.4507 -1191.82 PRESSAVG: 2893600 822.203 -83.7105 26.6712 -83.7105 495.165 -16.6397 27.7491 -42.1295 -1203.7 GPRESSAVG: 2893600 837.364 -88.1993 32.2591 -73.3555 492.896 -7.65385 30.5595 -49.8942 -1208.01 ENERGY: 2893600 6361.9844 12307.4325 5056.3454 249.4494 -113506.8403 1310.8692 3.0121 0.0000 35374.2558 -52843.4917 309.9272 -88217.7475 -52654.3412 310.2721 -12168.3503 -35.9667 456080.1602 37.8881 40.7517 SMD 2893700 -15.9238 -5.88602 -23.349 0 0 -72.9384 PRESSURE: 2893700 -11404.2 -131.347 -455.37 -131.347 -11618.1 240.193 -454.523 216.323 -12877 GPRESSURE: 2893700 547.725 -128.441 -286.895 -185.71 330 321.058 -177.182 263.509 -1265.49 PRESSAVG: 2893700 788.625 -65.1877 -54.807 -65.1877 425.906 22.8099 -53.1788 -0.406163 -1168.76 GPRESSAVG: 2893700 779.606 -56.7694 -52.654 -59.3778 429.389 22.6652 -48.995 7.989 -1170.95 ENERGY: 2893700 6286.8074 12357.3485 4964.0046 236.0448 -113326.3950 1283.0194 2.4462 0.0000 35376.0504 -52820.6738 309.9430 -88196.7242 -52624.8077 310.3358 -11966.4260 -129.2544 456118.4955 15.2567 12.6812 SMD 2893800 -16.3939 -6.41377 -22.8934 0 0 -231.58 PRESSURE: 2893800 -11616.6 -176.77 12.1476 -176.77 -11613.5 -270.846 15.0591 -290.127 -12735.7 GPRESSURE: 2893800 526.526 -54.2451 94.8292 -126.779 93.5898 -131.808 9.32147 -144.556 -740.57 PRESSAVG: 2893800 731.881 -11.0711 13.1648 -11.0711 265.946 -28.7882 13.584 -49.7089 -1078.39 GPRESSAVG: 2893800 726.691 -15.6139 11.9085 -20.636 269.671 -29.4264 3.12282 -60.3499 -1070.49 ENERGY: 2893800 6349.7401 12417.5302 5037.8767 240.8846 -113331.3939 1209.6258 1.8333 0.0000 35183.5872 -52890.3159 308.2567 -88073.9032 -52708.3144 309.3209 -11988.6043 -40.1515 455794.0547 -26.8547 -24.7104 SMD 2893900 -16.2749 -6.76784 -22.8329 0 0 -252.94 PRESSURE: 2893900 -11846.8 -476.655 -4.00557 -476.655 -11744.6 137.042 -3.32233 117.723 -13413.6 GPRESSURE: 2893900 493.73 -204.22 68.0261 -517.09 354.931 40.2558 -90.8279 -5.76433 -1469.76 PRESSAVG: 2893900 805.423 -104.734 68.3701 -104.734 406.779 2.17105 70.5796 -18.327 -1139.02 GPRESSAVG: 2893900 819.442 -106.631 61.9488 -103.216 410.077 -9.11712 86.8921 -13.9821 -1142.85 ENERGY: 2893900 6394.9641 12207.4438 5080.5789 269.3544 -113330.8624 1196.1292 2.1713 0.0000 35346.2791 -52833.9418 309.6821 -88180.2209 -52641.4407 309.5191 -12335.0160 -207.0316 455502.0126 24.3929 28.8895 SMD 2894000 -16.0095 -7.07223 -22.951 0 0 -212.274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2894000 -11711.8 72.2398 155.298 72.2398 -11592 44.1085 161.981 24.2703 -13526.5 GPRESSURE: 2894000 821.714 144.924 257.379 -16.5069 548.435 -8.9348 247.271 106.286 -1259.98 PRESSAVG: 2894000 667.139 -92.0231 120.446 -92.0231 402.454 35.9199 123.433 15.1708 -1082.73 GPRESSAVG: 2894000 665.734 -101.91 115.064 -92.0326 399.754 40.1441 116.748 18.6584 -1079.96 TIMING: 2894000 CPU: 37501.6, 0.0229763/step Wall: 37501.6, 0.0229763/step, 27.8588 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2894000 6385.0704 12332.5514 5012.8116 236.3123 -113515.2169 1413.8496 1.7489 0.0000 35328.7816 -52804.0910 309.5288 -88132.8726 -52616.5222 309.7750 -12276.7603 36.7222 455486.0843 -4.3801 -4.8246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2894000 WRITING COORDINATES TO DCD FILE AT STEP 2894000 WRITING COORDINATES TO RESTART FILE AT STEP 2894000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2894000 FINISHED WRITING RESTART VELOCITIES SMD 2894100 -16.0215 -6.94778 -23.1715 0 0 -136.002 PRESSURE: 2894100 -11826.5 -245.361 -200.747 -245.361 -12456.5 527.686 -194.006 513.869 -13397.6 GPRESSURE: 2894100 907.99 -3.58317 -94.807 -188.332 245.568 60.1721 20.2147 298.912 -903.155 PRESSAVG: 2894100 706.798 -105.889 46.0062 -105.889 368.899 -101.863 51.8438 -119.617 -1026.64 GPRESSAVG: 2894100 694.389 -103.938 56.8441 -113.02 376.394 -105.923 55.3057 -114.524 -1025.75 ENERGY: 2894100 6436.5491 12363.3194 5002.2059 242.1315 -113371.6490 1212.2230 1.3587 0.0000 35214.5300 -52899.3314 308.5278 -88113.8614 -52714.8781 310.1421 -12560.1933 83.4678 455469.9012 16.3519 15.0103 SMD 2894200 -16.1767 -6.70084 -23.1533 0 0 -142.666 PRESSURE: 2894200 -11604.5 -171.653 498.074 -171.653 -11815.8 33.8409 503.657 18.2486 -12662.7 GPRESSURE: 2894200 877.497 -141.12 524.104 -216.323 732.742 -92.9646 342.007 -7.38263 -664.496 PRESSAVG: 2894200 687.816 -109.53 150.725 -109.53 415.81 35.9805 156.509 21.1039 -984.167 GPRESSAVG: 2894200 692.456 -107.657 146.01 -112.379 409.884 37.7811 145.949 15.1598 -989.082 ENERGY: 2894200 6311.3868 12300.6233 5012.5159 247.9978 -113167.5061 1299.0750 2.1488 0.0000 35036.0595 -52957.6990 306.9642 -87993.7585 -52772.1006 309.2551 -12027.6823 315.2475 456116.2584 39.8197 37.7527 SMD 2894300 -16.1312 -6.78367 -23.4081 0 0 -54.522 PRESSURE: 2894300 -11961.5 -51.3081 391.496 -51.3081 -11898.9 106.145 395.069 83.2458 -13033 GPRESSURE: 2894300 360.954 -288.279 267.063 -13.4355 279.64 -25.2514 278.486 57.7985 -966.53 PRESSAVG: 2894300 611.508 24.8198 187.656 24.8198 382.316 0.733324 191.736 -16.6961 -928.803 GPRESSAVG: 2894300 611.499 25.4015 185.634 25.5394 368.583 3.75833 196.926 -15.6641 -928.457 ENERGY: 2894300 6364.2832 12338.3632 5041.3732 248.4851 -113030.7980 1112.2712 2.3255 0.0000 35016.1439 -52907.5525 306.7897 -87923.6965 -52727.4845 308.5638 -12297.7880 -108.6454 457526.5352 21.6738 17.2084 SMD 2894400 -15.8206 -7.03547 -23.0026 0 0 -195.736 PRESSURE: 2894400 -11783.1 263.101 -9.29157 263.101 -12577.6 50.8443 -0.691144 30.5735 -13512.8 GPRESSURE: 2894400 522.986 258.826 41.2511 243.377 -160.553 -73.9003 172.742 71.6712 -1323.21 PRESSAVG: 2894400 638.294 -12.7499 206.64 -12.7499 361.262 75.9533 212.516 53.5368 -983.156 GPRESSAVG: 2894400 641.412 -9.5903 209.985 -12.6165 375.803 74.2567 220.492 61.107 -988.886 ENERGY: 2894400 6402.3255 12317.3762 5057.2429 248.6298 -113331.4617 1195.5363 3.1081 0.0000 35221.1105 -52886.1325 308.5855 -88107.2429 -52707.4947 309.8703 -12624.5125 -320.2602 456006.0870 5.4663 9.4430 SMD 2894500 -15.2694 -7.13516 -22.8139 0 0 -261.634 PRESSURE: 2894500 -11613.2 59.7928 74.0401 59.7928 -11786.6 452.186 80.1558 433.643 -12975.9 GPRESSURE: 2894500 722.035 59.5031 171.49 -61.4872 -2.62359 69.2824 66.6944 241.931 -984.762 PRESSAVG: 2894500 712.26 6.47611 104.764 6.47611 340.795 132.975 112.715 116.651 -1148.88 GPRESSAVG: 2894500 715.025 0.0363998 100.112 15.0146 336.099 133.214 112.116 105.95 -1154.56 ENERGY: 2894500 6368.9726 12373.0993 5022.2019 250.0642 -113195.0122 1038.5696 3.6241 0.0000 35350.4319 -52788.0485 309.7185 -88138.4804 -52605.1620 310.2913 -12125.2115 -88.4503 455875.1552 -31.9416 -34.4794 SMD 2894600 -14.8701 -6.75653 -22.8189 0 0 -260.241 PRESSURE: 2894600 -11979.7 -79.2974 -212.799 -79.2974 -12060 202.058 -208.684 184.094 -12980.1 GPRESSURE: 2894600 459.164 -244.62 -128.733 -131.315 -60.2532 45.4182 140.133 31.2557 -1082.52 PRESSAVG: 2894600 772.781 -11.8236 36.1304 -11.8236 445.612 91.1673 39.0001 74.7949 -1158.14 GPRESSAVG: 2894600 766.882 -5.06553 41.7003 -28.4311 440.069 85.7558 33.9245 78.4869 -1149.14 ENERGY: 2894600 6482.5259 12195.8717 5001.2747 248.3054 -113421.5724 1179.9128 3.2768 0.0000 35467.8063 -52842.5988 310.7469 -88310.4051 -52651.9820 310.2165 -12339.9426 -227.8687 455991.9867 20.0855 19.2715 SMD 2894700 -14.9325 -6.88516 -23.1461 0 0 -146.918 PRESSURE: 2894700 -11322.7 -129.252 -14.7856 -129.252 -11806.4 48.5309 -13.9635 33.3382 -13546.8 GPRESSURE: 2894700 878.948 -107.833 -169.159 -217.841 245.922 193.522 5.13167 52.2186 -1350.21 PRESSAVG: 2894700 677.149 -61.6217 123.908 -61.6217 363.946 126.157 126.427 113.154 -1074.16 GPRESSAVG: 2894700 674.846 -66.1029 118.72 -54.586 367.854 131.897 125.327 119.829 -1065.67 ENERGY: 2894700 6442.9501 12303.6535 5052.3915 255.8939 -113136.1715 1031.6610 1.6994 0.0000 35204.9845 -52842.9376 308.4442 -88047.9222 -52658.8803 309.5181 -12225.3001 -75.1135 456270.3908 -11.0214 -7.6562 SMD 2894800 -15.022 -6.80194 -23.349 0 0 -76.7815 PRESSURE: 2894800 -11523.4 -222.241 293.42 -222.241 -11534.7 191.891 298.642 182.486 -13381.8 GPRESSURE: 2894800 711.632 -132.7 71.6439 -221.432 497.724 62.2541 42.5357 49.5268 -1357.7 PRESSAVG: 2894800 721.115 -50.3244 136.302 -50.3244 371.549 72.1734 137.094 58.0796 -1111.78 GPRESSAVG: 2894800 724.5 -47.6136 132.283 -47.9764 373.634 78.5107 137.549 51.6438 -1110.42 ENERGY: 2894800 6341.7079 12182.8449 5055.3574 237.1187 -113548.7502 1326.5386 1.1232 0.0000 35583.3295 -52820.7299 311.7590 -88404.0594 -52625.8123 310.1337 -12146.6564 -49.4466 455198.8625 -6.3722 -4.0960 SMD 2894900 -15.0609 -7.01607 -23.1576 0 0 -143.605 PRESSURE: 2894900 -11436.1 -92.1614 345.568 -92.1614 -11668.1 449.692 348.235 438.249 -13022.5 GPRESSURE: 2894900 844.781 -93.0918 166.24 -158.492 508.901 341.802 238.471 209.899 -999.321 PRESSAVG: 2894900 654.982 -8.68956 73.7834 -8.68956 497.702 115.156 78.3326 105.795 -1210.98 GPRESSAVG: 2894900 656.252 10.321 84.015 -10.0841 497.042 113.174 74.3262 104.362 -1219.76 ENERGY: 2894900 6406.0827 12250.4816 5071.4783 249.0157 -113321.6982 1204.2749 1.1765 0.0000 35197.9698 -52941.2188 308.3827 -88139.1886 -52759.9006 309.6184 -12042.2268 118.1204 455679.6325 -19.4336 -22.1561 SMD 2895000 -15.0361 -6.97084 -23.2726 0 0 -103.996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2895000 -11597.8 76.8281 319.286 76.8281 -11809 -241.063 322.566 -243.78 -13332.1 GPRESSURE: 2895000 669.883 -26.1004 118.178 -32.4839 380.014 -117.613 137.958 -213.661 -1236.99 PRESSAVG: 2895000 708.298 -61.0329 36.9297 -61.0329 458.288 -40.6373 39.8366 -46.7107 -1108.5 GPRESSAVG: 2895000 707.165 -79.8454 39.5446 -52.8531 464.733 -42.374 40.5155 -45.9094 -1103.19 TIMING: 2895000 CPU: 37524.5, 0.0229079/step Wall: 37524.5, 0.0229079/step, 27.7695 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2895000 6424.9212 12244.9953 4988.4950 248.5945 -113184.9446 1039.8901 0.6146 0.0000 35320.5301 -52916.9037 309.4565 -88237.4339 -52734.8878 309.5732 -12246.2973 -62.3645 456289.5509 19.3616 22.9042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2895000 WRITING COORDINATES TO DCD FILE AT STEP 2895000 WRITING COORDINATES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART VELOCITIES SMD 2895100 -14.9016 -6.91828 -23.7801 0 -0 71.9545 PRESSURE: 2895100 -11428.1 42.757 -11.6653 42.757 -11794 183.329 -9.9509 178.674 -13265.2 GPRESSURE: 2895100 715.751 -170.728 -35.2051 17.8268 459.203 253.416 -134.671 187.01 -1399.07 PRESSAVG: 2895100 528.601 -59.9918 118.591 -59.9918 542.219 32.9707 122.799 26.4566 -1019.23 GPRESSAVG: 2895100 523.493 -66.3263 111.632 -56.6631 544.882 39.3546 113.72 38.965 -1023.44 ENERGY: 2895100 6329.8601 12228.3731 5028.2074 261.3665 -113417.7327 1225.0780 0.6332 0.0000 35442.0474 -52902.1671 310.5212 -88344.2144 -52710.6180 309.4789 -12162.4366 -74.7066 455724.8747 17.1949 14.9788 SMD 2895200 -14.8809 -7.26407 -23.6334 0 -0 20.6498 PRESSURE: 2895200 -11953.5 -302.315 -218.349 -302.315 -11956.1 -226.381 -220.544 -235.866 -12904.9 GPRESSURE: 2895200 575.363 -248.383 -161.31 -190.689 310.669 -118.502 -112.734 -27.6054 -731.753 PRESSAVG: 2895200 608.858 2.92363 90.5384 2.92363 616.38 -6.99312 91.7117 -13.5675 -1163.79 GPRESSAVG: 2895200 614.723 18.4572 94.2241 -6.72957 605.144 -15.9347 104.149 -27.2208 -1157.93 ENERGY: 2895200 6400.8773 12318.2207 5022.4816 261.4117 -113327.9824 1133.3883 1.1077 0.0000 35321.1432 -52869.3520 309.4619 -88190.4952 -52682.1839 310.3539 -12271.4753 51.4263 455634.3415 20.4823 20.6459 LDB: ============= START OF LOAD BALANCING ============== 37536.7 LDB: ============== END OF LOAD BALANCING =============== 37536.7 SMD 2895300 -15.1719 -7.46696 -23.0969 0 0 -166.091 PRESSURE: 2895300 -12078 -245.965 248.425 -245.965 -11748.3 -88.5056 253.076 -105.732 -13456.7 GPRESSURE: 2895300 581.045 -48.7252 258.992 -199.233 711.386 29.7133 206.726 116.653 -1041.57 PRESSAVG: 2895300 465.785 -43.7496 -56.6328 -43.7496 576.457 -42.9665 -56.2795 -54.6641 -1061.23 GPRESSAVG: 2895300 460.597 -54.4412 -53.9517 -40.5005 575.474 -35.4783 -57.6876 -52.7142 -1060.05 ENERGY: 2895300 6432.8525 12240.6230 5026.4989 256.4566 -113555.6530 1417.8305 0.8172 0.0000 35334.9949 -52845.5794 309.5832 -88180.5743 -52659.4592 310.3236 -12427.6791 83.6190 455480.5020 -6.3285 -7.9944 LDB: ============= START OF LOAD BALANCING ============== 37539 LDB: TIME 37539 LOAD: AVG 1.51581 MAX 1.54747 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23144 LDB: TIME 37539 LOAD: AVG 1.51581 MAX 1.54747 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23144 LDB: ============== END OF LOAD BALANCING =============== 37539 SMD 2895400 -15.1592 -6.9043 -23.2017 0 0 -130.039 PRESSURE: 2895400 -11811.2 -301.063 270.308 -301.063 -11491 142.239 271.166 128.122 -13191.6 GPRESSURE: 2895400 238.633 -244.125 281.953 -197.321 580.148 66.5714 -104.091 -26.2143 -820.746 PRESSAVG: 2895400 599.613 -87.3273 129.416 -87.3273 464.421 -45.9323 132.931 -63.172 -1023.59 GPRESSAVG: 2895400 589.638 -76.1294 123.701 -88.7303 467.288 -47.1855 129.767 -69.564 -1024.26 ENERGY: 2895400 6385.2476 12416.5869 4955.2430 253.4390 -113473.6907 1282.1872 0.5667 0.0000 35223.5850 -52956.8354 308.6071 -88180.4203 -52772.7219 309.7873 -12164.5948 -0.6547 456084.4655 13.4805 10.8891 SMD 2895500 -15.8491 -6.87922 -23.3878 0 0 -65.7301 PRESSURE: 2895500 -11882.6 -142.237 183.732 -142.237 -11558.7 -12.0267 176.905 -19.4953 -13572.4 GPRESSURE: 2895500 651.177 -35.6355 68.5094 -113.821 461.084 -49.0161 -47.9669 -214.012 -1332.73 PRESSAVG: 2895500 614.721 -45.4782 -8.99875 -45.4782 439.322 -68.6364 -13.6007 -78.6129 -1111.11 GPRESSAVG: 2895500 628.294 -54.3663 -2.88825 -46.0102 438.421 -74.2113 -22.0861 -73.0494 -1118.54 ENERGY: 2895500 6359.8792 12199.2205 5068.4666 268.2629 -113171.2224 1230.4960 0.7962 0.0000 35031.4703 -53012.6308 306.9240 -88044.1011 -52825.6382 309.3030 -12337.9117 -73.4889 455561.7289 -19.0218 -17.2760 SMD 2895600 -16.5207 -6.83683 -23.5222 0 0 -19.4001 PRESSURE: 2895600 -10968.3 -291.89 -90.7141 -291.89 -11544.4 -133.502 -98.0139 -137.505 -13223 GPRESSURE: 2895600 940.094 -76.6536 -285.893 -206.733 361.98 -149.953 -76.1098 -401.495 -1013.26 PRESSAVG: 2895600 630.552 -45.9672 75.0915 -45.9672 593.676 -23.6098 66.9939 -30.3072 -1193.17 GPRESSAVG: 2895600 628.668 -42.1678 78.0294 -48.9836 596.929 -12.8003 76.2009 -26.0553 -1200.35 ENERGY: 2895600 6306.9168 12211.2871 4969.9757 262.5147 -113142.6896 1062.3744 0.7236 0.0000 35283.0134 -53045.8840 309.1278 -88328.8973 -52857.4760 308.6091 -11911.8993 96.2712 455035.9379 10.3532 8.4168 SMD 2895700 -16.5314 -6.83765 -23.3598 0 0 -76.1575 PRESSURE: 2895700 -11569.5 -41.8632 267.432 -41.8632 -11360 10.8859 266.133 10.311 -13394.6 GPRESSURE: 2895700 504.869 96.2826 185.279 41.2223 510.96 90.6793 141.118 -66.4848 -1129.61 PRESSAVG: 2895700 788.508 -87.168 55.9649 -87.168 423.095 -26.1925 54.2492 -28.2591 -1194.2 GPRESSAVG: 2895700 784.297 -92.9295 48.1018 -79.6874 421.076 -29.7729 53.5324 -42.7465 -1185.93 ENERGY: 2895700 6454.7321 12108.8552 4954.9304 251.7699 -113303.7638 1166.8701 0.2816 0.0000 35371.0081 -52995.3162 309.8988 -88366.3243 -52804.3061 309.1337 -12108.0062 -37.9269 455148.5002 5.8013 6.4799 SMD 2895800 -16.3885 -6.82825 -23.0848 0 0 -172.023 PRESSURE: 2895800 -11163 -37.6609 245.557 -37.6609 -11936.3 -431.47 246.483 -430.524 -13504.5 GPRESSURE: 2895800 486.579 -114.94 154.966 -156.037 250.132 -303.184 207.691 -212.877 -1421.27 PRESSAVG: 2895800 751.003 -148.534 156.454 -148.534 432.169 -159.321 155.48 -156.466 -1220.29 GPRESSAVG: 2895800 755.115 -139.932 152.269 -147.532 433.327 -161.878 156.54 -161.431 -1222.53 ENERGY: 2895800 6385.4587 12245.0005 5011.0857 247.0212 -113220.0248 1171.5493 0.7043 0.0000 35166.4072 -52992.7979 308.1062 -88159.2051 -52803.0153 309.2997 -12201.2758 -228.1847 456125.5658 -12.3735 -11.3632 SMD 2895900 -16.715 -6.87574 -23.51 0 0 -24.6818 PRESSURE: 2895900 -10746 -255.552 -158.404 -255.552 -11200.5 -466.548 -161.571 -467.915 -12883.6 GPRESSURE: 2895900 1282.39 -157.145 -97.9013 -107.31 1020.04 -267.323 53.0051 -193.806 -686.373 PRESSAVG: 2895900 812.392 -50.4362 64.6191 -50.4362 291.664 -66.0849 64.912 -69.8565 -1134.88 GPRESSAVG: 2895900 810.493 -54.1754 78.8138 -55.198 294.814 -67.5618 57.5274 -51.7203 -1130.82 ENERGY: 2895900 6356.4832 12290.6993 4972.9149 247.9424 -113751.0573 1572.3415 0.4723 0.0000 35280.8431 -53029.3606 309.1088 -88310.2036 -52841.0642 309.4096 -11610.0417 538.6839 454715.7862 -10.2733 -8.5043 SMD 2896000 -16.7271 -6.48251 -23.5122 0 0 -24.2584 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2896000 -11390.7 124.83 -267.649 124.83 -11968.4 -172.079 -275.165 -176.779 -13484.9 GPRESSURE: 2896000 731.724 292.308 -254.603 206.726 250.22 -251.419 -163.446 -163.974 -898.882 PRESSAVG: 2896000 762.675 -93.3114 22.2085 -93.3114 421.891 -56.4055 18.0219 -58.0451 -1212.6 GPRESSAVG: 2896000 768.288 -94.1587 13.4859 -93.714 419.575 -56.8278 27.7366 -61.9287 -1214.5 TIMING: 2896000 CPU: 37547.5, 0.0229473/step Wall: 37547.5, 0.0229473/step, 27.8109 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2896000 6384.5186 12349.0939 5096.1402 238.0149 -113378.6467 1176.6325 0.4893 0.0000 35133.3551 -53000.4021 307.8166 -88133.7572 -52809.2880 309.4872 -12281.3174 27.6876 455571.3745 -9.3461 -8.8799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2896000 WRITING COORDINATES TO DCD FILE AT STEP 2896000 WRITING COORDINATES TO RESTART FILE AT STEP 2896000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2896000 FINISHED WRITING RESTART VELOCITIES SMD 2896100 -17.106 -5.75466 -23.385 0 0 -68.7916 PRESSURE: 2896100 -11379.8 155.1 274.105 155.1 -12179.3 -121.931 267.856 -128.201 -13969.3 GPRESSURE: 2896100 682.208 145.524 227.492 44.9117 117.566 -140.975 214.705 -160.999 -1454.69 PRESSAVG: 2896100 788.103 74.7714 7.55487 74.7714 411.679 21.8432 1.34473 15.6761 -1171.81 GPRESSAVG: 2896100 777.398 73.7678 17.5561 74.0344 406.38 23.5457 0.927073 19.9496 -1163.5 ENERGY: 2896100 6431.5603 12280.9553 5016.5724 247.6309 -113324.9937 1165.1057 0.6739 0.0000 35181.2488 -53001.2464 308.2362 -88182.4952 -52811.0492 309.2835 -12509.4590 -218.3049 455791.0143 9.3251 6.7605 SMD 2896200 -16.9983 -5.15819 -23.6597 0 -0 26.3075 PRESSURE: 2896200 -11237.1 -144.583 435.83 -144.583 -12013.5 -304.311 427.055 -313.643 -13367.2 GPRESSURE: 2896200 872.399 -147.222 412.869 -180.673 212.838 -57.7468 457.448 -141.667 -1145.65 PRESSAVG: 2896200 874.342 -5.49809 -33.3907 -5.49809 323.437 30.2171 -41.0343 23.3332 -1162.69 GPRESSAVG: 2896200 873.416 -8.41905 -29.6821 -1.33216 326.653 21.6112 -34.9391 20.6383 -1165.21 ENERGY: 2896200 6296.2706 12290.5605 4977.2247 243.2593 -113469.7508 1173.7911 1.0953 0.0000 35433.8493 -53053.6999 310.4493 -88487.5492 -52862.6293 309.6630 -12205.9154 -20.1381 455074.2966 11.6958 11.6206 SMD 2896300 -16.6472 -4.86394 -23.196 0 0 -135.132 PRESSURE: 2896300 -11205.2 75.7746 -137.874 75.7746 -11860.3 80.414 -140.443 63.9172 -12775.7 GPRESSURE: 2896300 1143.96 10.5201 51.3922 31.067 -30.6152 219.842 -89.9493 101.364 -645.634 PRESSAVG: 2896300 918.447 -98.9382 33.5864 -98.9382 371.614 8.40472 26.4991 -6.76084 -1216.07 GPRESSAVG: 2896300 928.336 -93.3049 17.436 -107.753 373.851 14.2035 17.9753 -7.24932 -1222.63 ENERGY: 2896300 6467.6958 12236.3792 4955.8601 227.0803 -113495.4962 1296.8515 0.8495 0.0000 35293.6343 -53017.1456 309.2209 -88310.7799 -52832.3358 310.0976 -11947.0836 155.9044 455593.3218 24.6644 26.5180 SMD 2896400 -16.9388 -5.37176 -23.6316 0 -0 15.8458 PRESSURE: 2896400 -11205.3 106.639 -354.444 106.639 -11391.1 -140.233 -362.013 -149.192 -13290.3 GPRESSURE: 2896400 943.926 -58.2832 -101.349 -27.6819 672.756 -59.9502 -210.138 -67.353 -1047.98 PRESSAVG: 2896400 780.775 -1.93598 -34.5373 -1.93598 375.015 -5.50354 -37.1351 -19.0408 -1268.56 GPRESSAVG: 2896400 775.411 -6.19265 -26.5289 8.04155 374.764 -12.319 -36.378 -12.0328 -1259.01 ENERGY: 2896400 6473.3692 12321.4307 5037.9237 242.9772 -113359.6684 1362.2359 0.6221 0.0000 34890.2151 -53030.8944 305.6864 -87921.1095 -52854.0343 308.9570 -11962.2431 189.5668 455723.1828 -37.5907 -36.2782 SMD 2896500 -16.7533 -5.81457 -23.2724 0 0 -109.28 PRESSURE: 2896500 -11755.9 69.9557 -47.653 69.9557 -11704 215.449 -50.8354 208.768 -13980.1 GPRESSURE: 2896500 179.167 -101.561 68.0677 -68.3461 363.503 69.0501 56.444 239.301 -1634.3 PRESSAVG: 2896500 751.946 41.412 95.6114 41.412 457.806 87.3156 91.1684 80.4917 -1214.5 GPRESSAVG: 2896500 744.12 48.0189 97.2216 41.2895 458.056 85.8817 87.6316 76.3465 -1214.02 ENERGY: 2896500 6398.0782 12308.1000 5022.0344 249.3606 -113384.5970 1264.3970 0.5058 0.0000 35151.3677 -52990.7534 307.9744 -88142.1212 -52796.2487 309.6678 -12479.9889 -363.8782 457043.3125 -1.5837 -3.9471 SMD 2896600 -16.6746 -6.01115 -23.0811 0 0 -176.092 PRESSURE: 2896600 -11275.4 287.343 1.61373 287.343 -12379.4 92.7235 -1.80115 91.3694 -13786.9 GPRESSURE: 2896600 606.414 145.083 78.5576 202.21 31.6602 89.7462 112.772 44.7771 -1411.06 PRESSAVG: 2896600 771.055 -61.337 71.6925 -61.337 509.34 95.7275 68.8259 88.379 -1161.08 GPRESSAVG: 2896600 776.782 -75.5597 69.8819 -59.8627 510.21 110.969 70.7765 90.5676 -1163.28 ENERGY: 2896600 6327.6832 12405.7072 5016.8159 264.5648 -113383.8175 1250.1793 0.7654 0.0000 35076.2670 -53041.8346 307.3164 -88118.1016 -52860.3552 309.5934 -12480.5383 -257.6623 456747.8352 39.7723 41.2361 SMD 2896700 -16.7426 -5.97417 -23.6319 0 -0 14.9035 PRESSURE: 2896700 -11587.5 -142.982 341.884 -142.982 -12046.5 -121.022 337.655 -121.728 -13223.1 GPRESSURE: 2896700 709.078 44.5205 71.3316 -155.59 484.474 -55.4614 181.987 -25.6988 -1040.82 PRESSAVG: 2896700 845.95 -49.8234 146.811 -49.8234 400.499 91.8756 141.3 87.2529 -1229.22 GPRESSAVG: 2896700 845.674 -39.9799 127.726 -55.0074 404.954 88.9955 145.656 81.5018 -1235.1 ENERGY: 2896700 6433.5411 12162.3150 4955.1034 264.7784 -113299.7662 1119.6500 1.0261 0.0000 35390.1597 -52973.1924 310.0666 -88363.3521 -52790.0321 308.8481 -12285.6798 50.9119 455934.7552 5.7420 5.1749 SMD 2896800 -16.4485 -6.02414 -23.5383 0 0 -17.9443 PRESSURE: 2896800 -11040.3 -50.0187 239.367 -50.0187 -11637.8 10.4939 237.539 14.8492 -13176 GPRESSURE: 2896800 987.061 107.476 48.3249 41.843 609.584 62.9699 139.498 84.5539 -967.637 PRESSAVG: 2896800 661.723 -49.5032 131.749 -49.5032 470.61 132.843 129.015 138.274 -1197.99 GPRESSAVG: 2896800 667.617 -38.2463 139.917 -50.4904 460.97 124.852 121.852 141.55 -1205.3 ENERGY: 2896800 6381.8744 12273.7656 4986.8452 248.1734 -113630.7870 1502.4046 1.2165 0.0000 35311.1055 -52925.4020 309.3739 -88236.5075 -52738.9922 309.8346 -11951.3531 209.6694 455487.2578 -21.8843 -25.5710 SMD 2896900 -16.1926 -5.86108 -23.4863 0 0 -36.3653 PRESSURE: 2896900 -11407.8 14.5268 154.374 14.5268 -11806.7 -161.644 149.22 -168.24 -13291.6 GPRESSURE: 2896900 667.939 23.272 87.7167 166.524 581.098 -104.549 53.5291 41.9335 -1219.55 PRESSAVG: 2896900 682.52 93.6696 161.749 93.6696 462.223 -94.3624 156.859 -93.924 -1184.38 GPRESSAVG: 2896900 681.823 85.3729 161.723 93.9738 470.409 -87.9236 158.56 -100.609 -1176.5 ENERGY: 2896900 6317.1180 12292.9617 4974.9793 266.0950 -113091.0080 1109.3208 1.3017 0.0000 35239.9107 -52889.3208 308.7502 -88129.2315 -52695.8617 309.6417 -12168.7089 9.8306 456808.7028 -13.2133 -8.0895 SMD 2897000 -16.4322 -5.9464 -23.2232 0 0 -128.129 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2897000 -11243.2 -244.14 303.884 -244.14 -12009.4 -112.861 307.734 -134.393 -12817.6 GPRESSURE: 2897000 835.01 -112.881 319.346 -50.7151 219.359 -16.3383 143.794 3.01016 -1140.12 PRESSAVG: 2897000 752.351 -9.72712 141.927 -9.72712 476.66 29.2798 141.845 14.3325 -1160.61 GPRESSAVG: 2897000 751.029 -18.8479 150.77 7.6643 479.471 27.2009 145.133 17.9815 -1158.08 TIMING: 2897000 CPU: 37570.5, 0.0229723/step Wall: 37570.5, 0.0229723/step, 27.8348 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2897000 6473.0073 12474.5299 4968.9193 269.7391 -113319.2551 1141.3979 1.7226 0.0000 35183.8134 -52806.1257 308.2587 -87989.9391 -52621.3223 309.7806 -12023.3869 -28.5826 456562.5600 22.8013 24.1413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2897000 WRITING COORDINATES TO DCD FILE AT STEP 2897000 WRITING COORDINATES TO RESTART FILE AT STEP 2897000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2897000 FINISHED WRITING RESTART VELOCITIES SMD 2897100 -17.0352 -5.96944 -23.7592 0 -0 57.7525 PRESSURE: 2897100 -11184.8 227.177 668.769 227.177 -11683.9 75.9176 667.268 65.3976 -12815.2 GPRESSURE: 2897100 1190.79 28.1159 369.541 -26.0008 759.694 160.143 387.884 -36.788 -918.365 PRESSAVG: 2897100 669.594 71.0057 230.662 71.0057 488.69 -45.5117 233.497 -60.3467 -1136.64 GPRESSAVG: 2897100 674.925 79.6251 224.01 50.8862 483.683 -38.5492 228.626 -67.1228 -1146.6 ENERGY: 2897100 6386.9972 12308.8659 4991.6985 226.9967 -113599.9770 1384.8772 1.1014 0.0000 35556.6658 -52742.7743 311.5254 -88299.4401 -52555.8168 310.1373 -11894.6077 344.0406 456425.5104 7.2139 4.0021 SMD 2897200 -16.9808 -6.45446 -23.485 0 0 -37.8519 PRESSURE: 2897200 -11331.8 -10.5923 207.156 -10.5923 -11805.6 -278.631 200.37 -289.989 -12507.6 GPRESSURE: 2897200 868.846 -110.552 180.183 -75.5205 398.185 -86.3064 11.2852 -76.9678 -712.048 PRESSAVG: 2897200 629.404 2.55156 168.124 2.55156 460.664 95.5071 163.235 85.1278 -996.856 GPRESSAVG: 2897200 630.396 -5.92532 162.786 7.00186 452.324 85.6926 166.997 96.2146 -993.439 ENERGY: 2897200 6382.7975 12262.5727 5012.9874 252.0871 -113240.6065 1211.7277 2.1117 0.0000 35381.7995 -52734.5230 309.9933 -88116.3226 -52543.6826 310.4854 -11881.6665 184.9942 455983.4794 31.0708 29.7603 SMD 2897300 -16.5972 -7.1703 -22.9145 0 0 -236.415 PRESSURE: 2897300 -11855.2 271.173 -137.097 271.173 -11759.5 162.322 -142.348 148.614 -12965.8 GPRESSURE: 2897300 464.225 179.85 -71.2914 172.2 71.5636 150.782 -57.6416 36.3772 -982.013 PRESSAVG: 2897300 558.09 10.3906 103.295 10.3906 465.95 85.9909 96.4175 70.6115 -1092.92 GPRESSAVG: 2897300 551.36 27.6109 129.499 3.20002 468.468 93.188 96.4769 65.8828 -1080.47 ENERGY: 2897300 6470.1210 12366.8840 4987.5487 251.7273 -113206.2768 1094.2542 3.2357 0.0000 35270.9454 -52761.5606 309.0221 -88032.5060 -52578.5262 310.3282 -12193.5107 -148.7413 456580.8599 -22.9598 -20.2154 SMD 2897400 -16.8823 -7.31088 -23.3601 0 0 -81.9426 PRESSURE: 2897400 -11591.3 217.242 43.25 217.242 -11496.4 44.3671 38.4752 43.4441 -12871.5 GPRESSURE: 2897400 838.628 329.467 147.411 139.921 466.309 133.56 110.67 82.2464 -819.358 PRESSAVG: 2897400 727.864 16.5797 141.11 16.5797 389.879 78.9659 134.806 74.0492 -1039.61 GPRESSAVG: 2897400 723.253 4.31468 123.103 23.0741 394.11 84.1334 134.72 77.264 -1045.31 ENERGY: 2897400 6385.4669 12381.3819 5062.7878 234.5574 -113391.3393 1214.5580 1.7148 0.0000 35423.8210 -52687.0514 310.3615 -88110.8724 -52496.5929 310.4348 -11986.3804 161.8598 456671.4281 26.0444 24.0182 SMD 2897500 -16.7075 -7.43198 -23.3857 0 0 -73.408 PRESSURE: 2897500 -12040.6 -80.4752 199.846 -80.4752 -11891.3 -206.583 200.766 -212.697 -13238.8 GPRESSURE: 2897500 265.361 -37.7926 186.32 -98.7873 167.06 -83.7703 107.12 30.4052 -1167.71 PRESSAVG: 2897500 613.1 117.071 124.898 117.071 288.928 -1.76353 122.583 -6.52684 -985.289 GPRESSAVG: 2897500 624.188 111.064 111.52 121.132 291.266 -9.38794 133.479 -4.56792 -994.636 ENERGY: 2897500 6419.2328 12288.3749 5045.6890 249.5123 -113296.1655 1190.6158 1.8695 0.0000 35330.2859 -52770.5854 309.5420 -88100.8712 -52580.9720 310.2603 -12390.2416 -245.0966 457174.8132 -27.7535 -26.3940 SMD 2897600 -16.4912 -7.50615 -22.9868 0 0 -212.311 PRESSURE: 2897600 -11729.3 163.986 -12.7713 163.986 -11569.6 -217.569 -4.70516 -224.352 -12866 GPRESSURE: 2897600 465.537 -55.7672 42.1648 -35.6956 411.166 47.0575 -71.7054 35.118 -844.833 PRESSAVG: 2897600 566.971 27.3027 -7.62612 27.3027 525.996 12.7388 -4.53382 6.97645 -1114.34 GPRESSAVG: 2897600 569.335 27.5157 1.4491 24.873 521.799 19.3123 -11.4007 -1.06348 -1114.22 ENERGY: 2897600 6385.8367 12263.5223 5074.8202 232.5712 -113188.5017 1220.1481 1.6916 0.0000 35256.5713 -52753.3402 308.8962 -88009.9115 -52569.0356 310.0022 -12054.9883 10.6234 456741.7131 -7.1251 -7.6960 SMD 2897700 -16.6705 -7.19427 -23.1769 0 0 -146.631 PRESSURE: 2897700 -11619.8 300.202 109.569 300.202 -11916 -288.463 119.682 -303.377 -12561 GPRESSURE: 2897700 663.523 135.035 127.191 251.483 279.364 -141.545 -14.0408 -156.783 -604.572 PRESSAVG: 2897700 560.673 66.8993 87.153 66.8993 391.6 -11.535 98.0736 -21.0693 -979.779 GPRESSAVG: 2897700 551.739 73.8563 87.1953 60.3239 398.219 -18.334 88.1894 -19.611 -979.636 ENERGY: 2897700 6363.5460 12352.6224 4986.4099 257.2273 -113061.4044 1140.4461 1.9546 0.0000 35157.4087 -52801.7895 308.0273 -87959.1982 -52610.6009 309.5611 -12032.2661 112.7715 457049.5866 -9.1688 -9.8926 SMD 2897800 -16.6229 -6.83074 -23.3732 0 0 -78.7973 PRESSURE: 2897800 -11913.9 -112.088 93.6285 -112.088 -11805.9 -297.803 103.376 -303.789 -12841.3 GPRESSURE: 2897800 499.083 -26.8208 89.5764 -116.006 283.848 -201.6 209.473 -60.2507 -713.141 PRESSAVG: 2897800 679.524 -6.65626 214.733 -6.65626 332.44 -26.7381 224.121 -39.9075 -996.755 GPRESSAVG: 2897800 685.566 -4.19712 222.942 -3.97824 325.554 -25.7962 231.362 -33.8268 -996.578 ENERGY: 2897800 6346.1922 12250.1690 5002.6285 235.1811 -113449.1572 1236.7573 3.1633 0.0000 35559.2999 -52815.7659 311.5485 -88375.0658 -52624.8290 309.8140 -12187.0372 23.2636 455961.4254 5.0693 4.8473 SMD 2897900 -16.5062 -6.17885 -23.3152 0 0 -99.2817 PRESSURE: 2897900 -11412.4 121.34 -144.554 121.34 -11459.2 -221.923 -123.821 -228.484 -12725.1 GPRESSURE: 2897900 935.042 101.719 5.05139 84.0307 599.935 -228.866 -78.4905 -103.673 -801.539 PRESSAVG: 2897900 687.585 11.2533 188.539 11.2533 439.298 -82.7479 204.312 -93.2775 -1199.24 GPRESSAVG: 2897900 684.938 12.6847 184.899 12.4018 438.07 -79.6769 202.872 -94.7487 -1199.33 ENERGY: 2897900 6340.5108 12290.1169 4999.1319 243.2299 -113426.8868 1371.9020 4.2323 0.0000 35281.0630 -52896.7000 309.1107 -88177.7630 -52708.2758 309.4360 -11865.5692 244.4796 456907.1712 -24.1197 -25.4391 SMD 2898000 -16.6425 -5.90859 -23.3477 0 0 -88.3479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2898000 -11540.4 3.14954 125.676 3.14954 -11708.2 -317.588 139.027 -323.399 -13514.1 GPRESSURE: 2898000 756.112 -81.5163 156.882 -77.9009 232.065 -72.5425 -52.2842 -227.854 -1318.73 PRESSAVG: 2898000 728.919 70.3802 127.378 70.3802 439.932 -63.8676 146.779 -69.3205 -1208.32 GPRESSAVG: 2898000 726.724 73.9449 132.745 71.5477 439.759 -67.6865 137.917 -67.5741 -1207.7 TIMING: 2898000 CPU: 37593.4, 0.0229/step Wall: 37593.4, 0.0229/step, 27.7408 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2898000 6386.6390 12326.5394 5026.3812 261.0526 -113287.8300 1153.2028 3.3030 0.0000 35207.0597 -52923.6523 308.4624 -88130.7120 -52734.1727 309.4277 -12254.2266 -110.1854 456601.4777 -13.1574 -13.7402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2898000 WRITING COORDINATES TO DCD FILE AT STEP 2898000 WRITING COORDINATES TO RESTART FILE AT STEP 2898000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2898000 FINISHED WRITING RESTART VELOCITIES SMD 2898100 -17.2604 -6.42737 -22.826 0 0 -269.921 PRESSURE: 2898100 -11571.5 47.742 -334.594 47.742 -11473.5 -226.507 -318.092 -235.684 -13283.6 GPRESSURE: 2898100 717.655 223.719 -171.496 82.3952 553.231 -136.012 -78.4484 -198.468 -1071.57 PRESSAVG: 2898100 672.313 -19.6544 68.8892 -19.6544 402.304 -53.5195 84.3657 -58.6754 -1074.32 GPRESSAVG: 2898100 676.883 -14.9877 59.443 -15.7067 400.628 -57.0131 88.9963 -55.6149 -1072.34 ENERGY: 2898100 6518.9338 12249.6941 5001.3542 242.7778 -113103.7034 899.3383 2.7977 0.0000 35272.4471 -52916.3603 309.0352 -88188.8074 -52730.8573 309.4060 -12109.5194 66.4392 456004.5769 0.0999 1.7238 SMD 2898200 -17.4139 -6.38708 -22.7692 0 0 -290.019 PRESSURE: 2898200 -11564.5 251.765 295.543 251.765 -12169.2 -301.616 314.505 -321.045 -13444.5 GPRESSURE: 2898200 622.131 171.84 219.327 261.229 -58.1924 -267.497 108.929 -174.971 -1406.72 PRESSAVG: 2898200 686.04 103.497 22.2146 103.497 374.637 -74.3366 40.4387 -88.4117 -988.867 GPRESSAVG: 2898200 677.663 97.9706 20.5037 106.2 389.313 -69.3672 47.1327 -89.0391 -987.531 ENERGY: 2898200 6393.8179 12316.6358 5018.2521 259.9290 -113159.2302 1029.1916 3.5324 0.0000 35063.0949 -53074.7766 307.2010 -88137.8715 -52887.6970 309.2132 -12392.7102 -280.9282 455361.4451 23.9369 26.4816 SMD 2898300 -17.2452 -6.15679 -23.2828 0 0 -111.917 PRESSURE: 2898300 -11286.1 -143.764 -294.115 -143.764 -12042.3 -480.087 -280.789 -503.807 -12662.9 GPRESSURE: 2898300 847.049 61.1637 -269.603 -57.3583 113.299 -233.187 -94.2677 -306.154 -501.778 PRESSAVG: 2898300 701.899 4.83036 87.2181 4.83036 273.829 -89.1055 98.8726 -112.255 -996.69 GPRESSAVG: 2898300 701.107 8.05352 99.9798 1.87296 270.989 -94.7624 93.5745 -108.81 -1003.9 ENERGY: 2898300 6251.0908 12152.4212 5029.3265 249.4266 -113342.2987 1129.2261 4.4134 0.0000 35311.7426 -53214.6514 309.3795 -88526.3940 -53022.1417 308.3630 -11997.1144 152.8563 455310.3635 -6.9875 -10.6018 SMD 2898400 -17.0279 -5.868 -23.0341 0 0 -198.66 PRESSURE: 2898400 -12174.2 159.243 -9.43021 159.243 -12018.6 -295.43 5.40122 -311.639 -13466.3 GPRESSURE: 2898400 -93.2447 146.238 -48.4275 246.378 210.153 -14.8318 13.2061 -84.0737 -1489.54 PRESSAVG: 2898400 667.076 57.9692 72.4364 57.9692 387.586 -167.524 85.9379 -188.922 -1004.57 GPRESSAVG: 2898400 674.571 63.2232 66.4237 55.4185 381.233 -159.627 92.908 -194.481 -996.011 ENERGY: 2898400 6321.2667 12235.9533 5014.4060 252.7429 -113126.6561 978.0178 2.2482 0.0000 34978.4444 -53343.5767 306.4594 -88322.0211 -53155.4997 307.6685 -12553.0518 -457.5442 456375.4010 16.6987 19.9311 SMD 2898500 -17.116 -5.70299 -23.1756 0 0 -149.881 PRESSURE: 2898500 -11372.6 142.998 69.02 142.998 -11944.1 -156.056 78.8363 -160.072 -13230.7 GPRESSURE: 2898500 780.805 224.923 88.9102 119.901 499.35 53.6212 -66.4492 -29.6362 -1104.08 PRESSAVG: 2898500 618.123 0.776907 65.8395 0.776907 450.575 20.2207 78.6993 14.0317 -1123.84 GPRESSAVG: 2898500 611.327 -9.07426 72.4629 -3.87078 455.291 25.3847 68.8979 8.09882 -1124.11 ENERGY: 2898500 6241.2110 12115.9709 5033.0747 252.6607 -113493.9649 1296.1749 1.5891 0.0000 35274.9232 -53278.3604 309.0569 -88553.2837 -53088.3319 307.6934 -12182.4523 58.6914 455120.7320 -18.3808 -19.1624 SMD 2898600 -17.238 -5.42449 -22.9012 0 0 -245.547 PRESSURE: 2898600 -11587.1 79.5165 38.7247 79.5165 -11673.9 -142.359 48.4693 -141.813 -13087.4 GPRESSURE: 2898600 526.832 133.63 -139.096 21.8858 521.112 -85.1379 -214.808 -114.513 -863.579 PRESSAVG: 2898600 594.552 3.83986 12.5776 3.83986 466.867 -50.7281 23.3248 -51.1625 -1044.15 GPRESSAVG: 2898600 601.976 9.04145 9.68863 5.91031 461.187 -60.4958 30.7696 -51.9669 -1051.55 ENERGY: 2898600 6368.2511 12139.9967 5040.6871 244.7129 -113711.8298 1419.7449 1.2058 0.0000 35214.7060 -53282.5252 308.5294 -88497.2313 -53098.9706 308.3575 -12116.1559 61.4547 455003.2640 5.7576 3.8697 SMD 2898700 -17.2974 -5.52461 -23.049 0 0 -194.529 PRESSURE: 2898700 -11496.1 -165.499 556.168 -165.499 -11634.1 -70.8487 564.323 -75.713 -13160.3 GPRESSURE: 2898700 562.176 -36.5136 529.078 -22.8093 481.191 49.861 316.647 -66.4455 -1145.07 PRESSAVG: 2898700 571.236 -30.4337 169.181 -30.4337 465.411 -89.4406 177.698 -94.4671 -989.437 GPRESSAVG: 2898700 567.585 -36.7358 164.473 -23.3667 465.555 -89.7257 175.065 -92.0882 -984.384 ENERGY: 2898700 6415.0625 12142.7007 5025.8508 255.1518 -113450.2009 1226.4618 1.4690 0.0000 35254.6260 -53128.8783 308.8791 -88383.5043 -52943.2797 308.3084 -12096.8522 -33.9023 455272.1706 15.7366 16.2520 SMD 2898800 -16.9693 -5.46714 -23.0614 0 0 -190.571 PRESSURE: 2898800 -11216.1 -324.057 378.237 -324.057 -11070.8 -1.30923 385.819 -8.85255 -13149.8 GPRESSURE: 2898800 1056.01 -208.799 294.88 -367.169 883.016 -24.6797 250.998 -43.0932 -1113.66 PRESSAVG: 2898800 556.369 35.9975 87.9047 35.9975 497.696 -82.6126 95.6717 -87.5669 -1171.13 GPRESSAVG: 2898800 559.452 48.1787 79.9902 29.0926 490.971 -80.4318 94.8508 -93.0534 -1174.33 ENERGY: 2898800 6437.4607 12213.8286 5049.2095 245.6543 -113337.3566 1270.8632 1.6229 0.0000 35096.9747 -53021.7427 307.4979 -88118.7175 -52846.3389 308.7289 -11812.2360 275.1209 457006.4645 -39.0218 -41.3034 SMD 2898900 -16.6572 -5.26929 -23.0546 0 0 -193.276 PRESSURE: 2898900 -11839.7 599.109 288.335 599.109 -12080.1 7.78754 292.714 5.50737 -13429 GPRESSURE: 2898900 194.738 201.826 30.8407 217.73 20.9432 -50.3195 -16.0573 172.939 -1322.18 PRESSAVG: 2898900 682.703 95.8098 96.4288 95.8098 487.821 18.6403 102.882 12.8566 -1083.43 GPRESSAVG: 2898900 681.122 83.2129 115.558 98.1984 485.175 8.2533 102.048 25.0736 -1076.82 ENERGY: 2898900 6406.1503 12213.6216 5052.9680 256.8816 -113295.0633 1163.9701 2.0274 0.0000 35190.7054 -53008.7388 308.3191 -88199.4443 -52826.6811 308.7798 -12449.5831 -368.8318 457838.4129 29.0303 29.8258 SMD 2899000 -16.6583 -5.23694 -22.9437 0 0 -232.163 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2899000 -10475.4 376.879 259.451 376.879 -11397.8 3.41503 265.861 -4.57686 -12535.4 GPRESSURE: 2899000 1628.64 147.077 133.31 42.887 764.118 46.4796 57.5899 -140.049 -560.609 PRESSAVG: 2899000 588.719 83.8365 129.644 83.8365 409.042 -3.96595 134.656 -8.94684 -1121.16 GPRESSAVG: 2899000 584.2 85.4777 118.908 82.4105 424.363 0.925106 133.747 -11.1257 -1114.87 TIMING: 2899000 CPU: 37616.4, 0.0230163/step Wall: 37616.4, 0.0230163/step, 27.8753 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2899000 6380.4322 12209.0801 5091.8720 255.5563 -113383.8154 1294.2194 1.5137 0.0000 35124.0669 -53027.0747 307.7352 -88151.1416 -52848.3917 308.5281 -11469.5662 610.7179 456822.9447 -41.1327 -35.4361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2899000 WRITING COORDINATES TO DCD FILE AT STEP 2899000 WRITING COORDINATES TO RESTART FILE AT STEP 2899000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2899000 FINISHED WRITING RESTART VELOCITIES SMD 2899100 -16.6554 -4.79975 -23.02 0 0 -206.004 PRESSURE: 2899100 -11323.2 307.466 88.9349 307.466 -12444.6 77.4766 103.781 74.4746 -12907.3 GPRESSURE: 2899100 830.142 35.8491 141.101 112.428 -7.3149 48.7928 108.793 -88.1335 -930.052 PRESSAVG: 2899100 673.543 111.023 110.252 111.023 446.399 42.3207 119.423 36.7616 -1153.53 GPRESSAVG: 2899100 678.35 126.656 111.986 107.244 446.31 50.5607 118.481 37.7083 -1159 ENERGY: 2899100 6311.4366 12278.9943 5027.9076 252.4804 -113673.6320 1388.1408 2.3961 0.0000 35320.2841 -53091.9924 309.4544 -88412.2764 -52903.3503 308.2159 -12225.0458 -35.7416 456826.1755 -11.1973 -11.4455 SMD 2899200 -16.8292 -5.26674 -23.2953 0 0 -110.713 PRESSURE: 2899200 -11584.3 10.9783 364.306 10.9783 -12241.9 173.947 376.937 170.969 -13425.1 GPRESSURE: 2899200 220.499 -10.0436 211.358 -32.6978 -135.308 60.9749 155.923 83.3568 -1396.58 PRESSAVG: 2899200 747.512 25.3108 184.02 25.3108 285.58 -46.9969 198.413 -48.3892 -1008.98 GPRESSAVG: 2899200 745.047 15.0273 179.955 40.0097 275.738 -50.5241 196.264 -39.1185 -1013.28 ENERGY: 2899200 6338.1715 12204.0378 5002.7446 271.3553 -113095.9898 1028.5543 4.5728 0.0000 35168.5258 -53078.0277 308.1248 -88246.5535 -52894.9545 308.5935 -12417.0829 -437.1299 458259.5991 8.0366 2.5018 LDB: ============= START OF LOAD BALANCING ============== 37628.6 LDB: ============== END OF LOAD BALANCING =============== 37628.6 SMD 2899300 -17.0559 -5.30239 -23.0905 0 0 -182.204 PRESSURE: 2899300 -10893 385.222 99.2845 385.222 -11801.6 101.592 104.957 103.527 -13384 GPRESSURE: 2899300 942.88 382.968 163.595 286.971 505.967 217.382 88.2311 52.4924 -1139.79 PRESSAVG: 2899300 703.044 82.2289 100.584 82.2289 352.065 34.8924 109.727 37.2473 -1110.57 GPRESSAVG: 2899300 703.77 81.2805 110.512 60.8008 356.479 32.2488 110.248 20.6328 -1100.53 ENERGY: 2899300 6327.3957 12346.3918 4999.1982 246.9880 -113506.8692 1226.9007 2.4504 0.0000 35259.2053 -53098.3391 308.9192 -88357.5444 -52913.8148 308.4593 -12026.2099 103.0181 456274.9207 -18.4870 -13.4260 LDB: ============= START OF LOAD BALANCING ============== 37630.9 LDB: TIME 37630.9 LOAD: AVG 1.5039 MAX 1.53198 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21856 LDB: TIME 37630.9 LOAD: AVG 1.5039 MAX 1.53198 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21856 LDB: ============== END OF LOAD BALANCING =============== 37630.9 SMD 2899400 -17.1974 -5.38668 -22.9775 0 0 -221.822 PRESSURE: 2899400 -11564.9 -189.01 -38.6317 -189.01 -11399.7 -35.7292 -29.8348 -40.8458 -13631.1 GPRESSURE: 2899400 716.388 59.1828 81.9106 -27.7705 395.211 103.45 -64.2408 57.4682 -1292.63 PRESSAVG: 2899400 799.038 26.3881 30.7265 26.3881 482.192 58.4846 37.8543 57.2177 -1221.76 GPRESSAVG: 2899400 793.873 31.236 36.7968 39.18 487.503 53.4255 38.3347 62.3714 -1226.5 ENERGY: 2899400 6297.6085 12361.2760 5091.8624 250.5818 -113547.5777 1256.9656 2.4231 0.0000 35199.7393 -53087.1210 308.3982 -88286.8603 -52897.5260 309.1320 -12198.5654 -60.3446 456454.2462 19.8243 18.2932 SMD 2899500 -17.1268 -5.35094 -22.9315 0 0 -238.147 PRESSURE: 2899500 -11001.8 -45.1698 62.1922 -45.1698 -11663.8 -369.313 63.7994 -387.894 -13519.6 GPRESSURE: 2899500 1082.42 98.0455 225.277 -134.56 447.931 -201.303 207.248 -155.624 -1277.91 PRESSAVG: 2899500 809.978 0.617278 83.839 0.617278 403.948 -104.697 89.8823 -118.165 -1275.24 GPRESSAVG: 2899500 810.674 -7.88095 70.3316 6.90196 392.547 -92.5765 96.6389 -120.75 -1269.23 ENERGY: 2899500 6348.5877 12260.3285 5011.8574 226.2388 -113436.1395 1253.4303 4.2970 0.0000 35385.4946 -52945.9050 310.0257 -88331.3996 -52757.5284 309.4109 -12061.7250 84.1454 456779.1667 -20.4367 -22.0013 SMD 2899600 -16.9484 -4.99359 -23.1061 0 0 -177.829 PRESSURE: 2899600 -11925 -10.2264 -123.254 -10.2264 -12040.1 -467.87 -116.23 -471.751 -13759.6 GPRESSURE: 2899600 365.221 59.9215 118.55 32.329 -29.0085 -338.981 48.9586 -153.815 -1553.81 PRESSAVG: 2899600 747.191 17.6023 59.6134 17.6023 332.801 -82.0827 64.66 -93.6721 -1140.16 GPRESSAVG: 2899600 750.96 27.1889 69.0063 8.86707 340.117 -90.0671 54.5943 -91.501 -1143.03 ENERGY: 2899600 6462.8041 12340.5104 5049.6215 265.9250 -113130.5795 1043.2153 4.2099 0.0000 34944.1398 -53020.1535 306.1588 -87964.2933 -52839.3563 308.8286 -12574.9086 -405.8649 457792.1282 -20.0570 -17.3165 SMD 2899700 -16.9846 -5.44051 -23.3303 0 0 -100.296 PRESSURE: 2899700 -11468.8 -324.994 111.878 -324.994 -11766.2 -314.18 115.523 -311.232 -13631.9 GPRESSURE: 2899700 862.833 -125.203 110.88 -142.73 359.993 -51.744 -118.675 -30.232 -1440.69 PRESSAVG: 2899700 817.601 -7.63073 108.724 -7.63073 416.339 -65.8014 113.896 -63.9205 -1197.03 GPRESSAVG: 2899700 823.93 -13.7523 86.522 -3.79438 415.924 -64.722 126.71 -61.5376 -1190.21 ENERGY: 2899700 6318.3684 12338.2807 5002.1843 257.3327 -113407.8138 1273.4280 4.6759 0.0000 35079.3008 -53134.2430 307.3430 -88213.5438 -52950.3425 307.8655 -12288.9380 -72.6229 457367.6313 12.3040 16.5467 SMD 2899800 -16.9527 -4.96287 -22.8995 0 0 -250.286 PRESSURE: 2899800 -10990.1 -136.056 -114.852 -136.056 -12019.8 -162.994 -114.545 -169.29 -13286.9 GPRESSURE: 2899800 1253.07 -234.572 -121.531 95.6699 430.202 -278.005 -229.497 -165.313 -956.327 PRESSAVG: 2899800 902.978 -8.00457 154.349 -8.00457 269.769 -59.5882 156.649 -60.9001 -1185.7 GPRESSAVG: 2899800 888.676 -1.97723 166.246 -7.11706 261.664 -58.0225 155.911 -56.6768 -1185.75 ENERGY: 2899800 6369.8728 12222.4109 5004.1151 242.4709 -113408.9729 1421.8329 4.2975 0.0000 34981.0879 -53162.8849 306.4825 -88143.9728 -52979.7594 307.8465 -12098.9364 242.3137 456974.7519 -4.3182 -11.8020 SMD 2899900 -17.1807 -5.39296 -22.74 0 0 -306.044 PRESSURE: 2899900 -11523.9 22.021 140.22 22.021 -12030.7 -493.055 147.386 -494.594 -13588.9 GPRESSURE: 2899900 739.801 42.8332 166.376 98.8089 407.53 -212.988 -64.4081 -173.478 -1129.87 PRESSAVG: 2899900 783.083 65.7035 32.8583 65.7035 422.442 -51.7558 35.5592 -58.0913 -1152.68 GPRESSAVG: 2899900 798.55 67.6229 41.3421 53.2132 432.439 -54.855 28.7523 -57.5613 -1165.27 ENERGY: 2899900 6308.4402 12336.3002 4999.3243 246.9913 -113585.0739 1328.3174 2.1230 0.0000 35190.7686 -53172.8088 308.3196 -88363.5775 -52985.8435 308.1742 -12381.1383 5.8206 455747.0961 17.6146 21.9067 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2900000 -17.4372 -5.52227 -23.1968 0 0 -147.717 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2900000 -11969.9 -411.98 -31.7321 -411.98 -12041.4 -100.38 -26.3006 -95.5942 -13380.7 GPRESSURE: 2900000 137.789 -116.999 190.86 -210.399 -42.5931 82.5648 86.7819 -81.7201 -1133.7 PRESSAVG: 2900000 769.066 -18.4333 58.2194 -18.4333 406.92 31.1486 63.8956 30.1113 -1246.45 GPRESSAVG: 2900000 764.791 -26.0304 51.289 -6.26473 397.432 32.9924 70.2771 21.5803 -1241.73 TIMING: 2900000 CPU: 37639.4, 0.0229842/step Wall: 37639.4, 0.0229842/step, 27.83 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900000 6256.3225 12190.2554 5043.4005 218.6867 -113321.3172 1217.3415 2.3356 0.0000 35171.2734 -53221.7015 308.1488 -88392.9749 -53026.1699 308.1704 -12463.9699 -346.1686 456377.6400 -23.4877 -26.5014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900000 WRITING COORDINATES TO DCD FILE AT STEP 2900000 WRITING COORDINATES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART VELOCITIES SMD 2900100 -17.5722 -5.65841 -22.9452 0 0 -235.468 PRESSURE: 2900100 -11477.2 284.055 -54.128 284.055 -12078.8 62.442 -50.5563 59.2572 -13557.6 GPRESSURE: 2900100 910.331 287.019 34.5855 249.776 235.609 147.916 -104.001 32.7907 -1163.23 PRESSAVG: 2900100 814.672 -21.914 90.5285 -21.914 408.047 77.8514 94.5115 75.1488 -1152.06 GPRESSAVG: 2900100 808.177 -17.0258 91.4792 -24.4981 417.809 76.7707 73.1441 75.6018 -1160.59 ENERGY: 2900100 6413.9435 12208.5753 5079.9972 246.6726 -113655.4416 1319.7966 2.0549 0.0000 35188.6736 -53195.7278 308.3013 -88384.4014 -53014.7704 308.7922 -12371.1845 -5.7630 455976.6610 23.5534 21.8002 SMD 2900200 -17.9418 -5.38333 -22.7795 0 0 -293.379 PRESSURE: 2900200 -11515.7 -479.771 -192.912 -479.771 -12002.8 104.699 -181.358 93.1923 -13027.8 GPRESSURE: 2900200 879.835 -243.032 -4.88583 -350.867 85.9512 182.545 -75.5139 206.627 -866.081 PRESSAVG: 2900200 751.854 -75.037 48.9382 -75.037 330.518 -3.50491 60.634 -13.9563 -1049.42 GPRESSAVG: 2900200 757.329 -65.3934 46.9565 -79.4381 324.923 -3.99439 71.7362 -10.841 -1041.19 ENERGY: 2900200 6352.7903 12193.4134 5070.2320 262.3461 -113619.6118 1245.9549 1.3189 0.0000 35230.6961 -53262.8601 308.6694 -88493.5562 -53073.5362 308.9026 -12182.1104 33.2351 455352.0033 10.9829 13.6878 SMD 2900300 -17.5599 -5.34702 -23.2664 0 0 -124.564 PRESSURE: 2900300 -11585.6 243.778 -90.5764 243.778 -12222.9 -327.186 -83.892 -327.012 -13209.8 GPRESSURE: 2900300 518.01 302.61 -132.747 43.3766 -32.8204 -101.228 -223.031 46.4577 -1322.3 PRESSAVG: 2900300 840.735 -37.5359 97.6961 -37.5359 386.812 70.4961 104.163 67.1759 -1209.24 GPRESSAVG: 2900300 845.189 -42.3471 93.367 -37.264 386.222 67.5247 103.871 64.8649 -1217.05 ENERGY: 2900300 6499.1584 12178.1016 5053.4668 261.2883 -113458.7790 1084.9789 2.8480 0.0000 35078.2311 -53300.7059 307.3336 -88378.9370 -53123.9414 308.2208 -12339.4256 -279.0373 454765.7877 6.1023 4.7887 SMD 2900400 -17.1032 -4.75955 -23.3136 0 0 -108.524 PRESSURE: 2900400 -11206.6 113.079 -236.741 113.079 -12282.6 52.3024 -225.938 55.4195 -13315.4 GPRESSURE: 2900400 894.436 -63.4521 -160.175 56.8395 232.199 59.6748 -172.157 90.1518 -1213.1 PRESSAVG: 2900400 856.304 116.291 37.2236 116.291 227.945 17.6752 45.1795 17.2485 -1086.53 GPRESSAVG: 2900400 849.248 105.376 41.1522 125.987 236.514 17.5913 42.0058 21.4498 -1081.85 ENERGY: 2900400 6339.0157 12210.7301 4976.1237 271.1625 -113233.0527 1028.6262 2.5948 0.0000 35205.8930 -53198.9069 308.4521 -88404.7998 -53014.2226 308.5176 -12268.1901 -28.8226 453605.9590 -0.7619 1.3026 SMD 2900500 -17.0548 -4.18927 -22.9279 0 0 -242.848 PRESSURE: 2900500 -11106.1 -28.3587 173.846 -28.3587 -11577.2 -0.010944 179.969 2.61912 -13278.5 GPRESSURE: 2900500 894.111 -156.85 188.583 -13.7183 869.475 -93.0576 143.311 -59.4979 -1220.29 PRESSAVG: 2900500 788.181 -35.4624 58.3834 -35.4624 385.557 121.152 68.9564 123.692 -1129.96 GPRESSAVG: 2900500 787.461 -26.7094 54.3371 -41.8807 384.627 115.37 70.5666 119.209 -1124.28 ENERGY: 2900500 6318.1276 12427.4292 4980.9090 248.8782 -113505.1370 1099.7572 2.8466 0.0000 35243.2082 -53183.9811 308.7791 -88427.1893 -53000.5831 309.1916 -11987.2597 181.0994 454019.5203 14.5944 15.9358 SMD 2900600 -17.4886 -4.60745 -22.8026 0 0 -286.752 PRESSURE: 2900600 -11517.4 128.864 142.641 128.864 -11448 19.9398 164.076 22.0426 -13605.4 GPRESSURE: 2900600 615.318 17.5307 147.216 156.815 709.042 -205.792 93.7236 37.1384 -1381.07 PRESSAVG: 2900600 707.837 -28.5402 139.472 -28.5402 479.23 91.3358 147.793 95.2202 -1198.5 GPRESSAVG: 2900600 706.784 -32.8361 142.913 -14.7805 479.979 102.177 144.938 94.4102 -1200.54 ENERGY: 2900600 6426.1089 12227.0340 4993.4974 250.5075 -113463.3223 1134.8641 4.0116 0.0000 35259.2270 -53168.0718 308.9194 -88427.2988 -52988.1885 309.3958 -12190.2556 -18.9046 453684.7477 -3.8096 -4.5926 SMD 2900700 -17.7296 -5.34383 -22.9864 0 0 -223.243 PRESSURE: 2900700 -11160.5 -251.681 187.055 -251.681 -12299.3 353.035 193.095 367.832 -13770.5 GPRESSURE: 2900700 925.927 -133.667 1.06779 -137.359 402.339 306.397 33.6724 115.188 -1622.73 PRESSAVG: 2900700 823.099 69.966 73.1906 69.966 541.39 65.3641 95.5816 70.5913 -1286.32 GPRESSAVG: 2900700 831.642 72.009 62.61 59.3234 534.273 55.1983 97.8925 70.6596 -1285.2 ENERGY: 2900700 6327.8436 12295.0677 5098.8843 252.4302 -113277.4940 975.7554 3.0030 0.0000 35204.5905 -53119.9192 308.4407 -88324.5097 -52935.1713 309.5958 -12410.0808 -98.1549 454336.6205 26.0550 26.9056 SMD 2900800 -18.195 -5.85817 -22.8699 0 0 -264.07 PRESSURE: 2900800 -11027.3 7.17293 -174.975 7.17293 -12221.5 11.1426 -155.403 20.8485 -13643.1 GPRESSURE: 2900800 1096.46 65.0727 -151.912 -84.6418 362.889 28.0694 -93.5956 108.935 -1419.22 PRESSAVG: 2900800 919.249 -28.6216 83.7621 -28.6216 473.7 70.4131 105.969 77.0185 -1390.6 GPRESSAVG: 2900800 918.854 -22.7303 96.4788 -35.609 480.748 83.108 101.342 71.6129 -1393.61 ENERGY: 2900800 6340.8485 12191.7949 5041.1569 241.2992 -113075.5597 1084.7004 1.8174 0.0000 34986.5789 -53187.3635 306.5306 -88173.9424 -53006.0719 308.2971 -12297.2795 13.3769 454312.4546 0.7844 1.9972 SMD 2900900 -18.1026 -6.21092 -22.7289 0 0 -313.394 PRESSURE: 2900900 -11132.5 86.3952 234 86.3952 -11101.9 -229.231 239.341 -220.821 -13178.9 GPRESSURE: 2900900 1034.82 18.3565 249.206 -4.07519 1209.06 -175.899 386.437 -22.5127 -676.704 PRESSAVG: 2900900 772.894 50.152 78.4462 50.152 423.832 0.305667 85.4802 11.4135 -1175.76 GPRESSAVG: 2900900 762.828 44.8577 72.0634 51.4055 423.993 -0.843664 100.556 17.9978 -1178.57 ENERGY: 2900900 6291.9743 12358.5833 4989.5228 247.7606 -113264.0044 1114.3586 1.8983 0.0000 35103.3577 -53156.5489 307.5538 -88259.9066 -52972.2969 307.9594 -11804.4318 522.3904 453640.6055 6.9871 2.7505 SMD 2901000 -17.7861 -6.36651 -22.9701 0 0 -229.927 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2901000 -11198.1 77.2153 -16.2559 77.2153 -11704.1 307.903 -3.39885 317.654 -13792.3 GPRESSURE: 2901000 880.307 -10.2103 -7.79851 -54.0229 393.134 382.22 -53.5591 309.296 -1422 PRESSAVG: 2901000 728.808 90.0443 68.0998 90.0443 389.227 81.2126 77.8535 90.5628 -1118.18 GPRESSAVG: 2901000 739.828 89.8017 68.4175 95.1709 378.173 78.9923 68.3477 88.3 -1117.52 TIMING: 2901000 CPU: 37662.3, 0.0229236/step Wall: 37662.3, 0.0229236/step, 27.7503 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2901000 6355.5746 12280.8225 5055.1612 264.8761 -113074.4537 1043.0918 2.4024 0.0000 34933.9369 -53138.5882 306.0694 -88072.5251 -52957.5664 308.5998 -12231.4921 -49.5191 454939.9061 -0.0471 0.1610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2901000 WRITING COORDINATES TO DCD FILE AT STEP 2901000 WRITING COORDINATES TO RESTART FILE AT STEP 2901000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2901000 FINISHED WRITING RESTART VELOCITIES SMD 2901100 -17.6162 -6.02024 -22.6105 0 0 -355.221 PRESSURE: 2901100 -11265.6 125.855 162.635 125.855 -12148.4 -4.115 172.249 5.82884 -13884.4 GPRESSURE: 2901100 595.411 -115.526 -100.669 67.9711 66.3358 -118.476 64.7601 -35.2048 -1787.23 PRESSAVG: 2901100 826.847 155.38 150.281 155.38 275.519 143.992 162.642 151.54 -1135.46 GPRESSAVG: 2901100 824.502 148.317 151.715 149.835 276.295 133.252 168.009 145.711 -1135.4 ENERGY: 2901100 6458.0126 12196.6845 5064.6111 287.3060 -113366.8827 1135.7133 2.0159 0.0000 35098.4010 -53124.1383 307.5104 -88222.5392 -52944.1849 308.1918 -12432.7995 -375.1618 454564.5599 -11.0300 -11.5356 SMD 2901200 -17.4939 -5.912 -22.7684 0 0 -300.699 PRESSURE: 2901200 -10889.4 63.1801 106.779 63.1801 -11987.2 426.01 117.682 439.936 -13322 GPRESSURE: 2901200 1131.16 -40.1994 92.1201 -107.922 439.628 166.435 -8.32238 228.968 -1282.51 PRESSAVG: 2901200 811.853 48.6396 80.9564 48.6396 227.631 144.594 92.7615 154.737 -1091.45 GPRESSAVG: 2901200 813.526 44.3308 84.3217 54.0115 235.907 149.556 98.2728 160.322 -1085.91 ENERGY: 2901200 6355.9695 12300.4598 5031.3282 246.8290 -113401.0773 1230.8772 3.8867 0.0000 35089.6769 -53142.0501 307.4339 -88231.7270 -52961.8766 308.6144 -12066.2075 96.0918 455002.3767 -17.3212 -12.1592 SMD 2901300 -17.4726 -5.79046 -22.8333 0 0 -278.507 PRESSURE: 2901300 -11844.2 58.7362 313.689 58.7362 -12512.7 429.408 316.197 448.575 -13883.9 GPRESSURE: 2901300 732.209 193.251 142.617 -10.2422 265.419 107.428 155.983 305.055 -1521.69 PRESSAVG: 2901300 784.426 108.826 144.123 108.826 239.861 77.0148 150.018 94.5557 -1028.75 GPRESSAVG: 2901300 780.756 126.233 141.301 112.478 245.215 79.7854 142.571 92.6671 -1029.75 ENERGY: 2901300 6412.1450 12296.2839 5032.0671 261.5182 -113441.8449 1098.2519 5.8927 0.0000 35184.2174 -53151.4686 308.2622 -88335.6860 -52970.0302 308.2378 -12746.9092 -174.6870 454471.7059 -1.4880 -1.2590 SMD 2901400 -17.5138 -5.58395 -22.9514 0 0 -237.826 PRESSURE: 2901400 -10871.2 129.083 -159.126 129.083 -12018.9 36.0798 -156.641 37.8824 -13110.9 GPRESSURE: 2901400 1386.18 36.2583 60.1746 -28.423 507.784 -33.0132 -32.1357 -32.588 -761.748 PRESSAVG: 2901400 954.99 36.8704 94.1968 36.8704 201.044 0.513464 98.6353 7.86604 -1160.42 GPRESSAVG: 2901400 942.13 23.9158 104.199 30.477 190.801 -1.0563 91.9774 11.1876 -1160.05 ENERGY: 2901400 6345.1445 12316.2794 5057.8309 255.3903 -113322.1722 1169.1218 4.8337 0.0000 35065.0222 -53108.5495 307.2179 -88173.5716 -52926.4311 308.8220 -12000.3268 377.4038 453336.9493 -1.4606 -9.0401 SMD 2901500 -17.6438 -5.34955 -23.1218 0 0 -178.975 PRESSURE: 2901500 -10908.7 148.549 -99.007 148.549 -11681 -65.4425 -96.0094 -63.6849 -13380.9 GPRESSURE: 2901500 1190.05 260.354 135.729 -61.639 639.37 -11.8559 -142.024 96.5492 -1032.62 PRESSAVG: 2901500 997.983 10.7729 57.2489 10.7729 163.448 28.9217 58.8708 31.1262 -1101.11 GPRESSAVG: 2901500 1000.87 14.0197 48.5876 9.55148 163.71 27.2832 64.8065 38.3249 -1101.93 ENERGY: 2901500 6395.2751 12226.9907 5035.1357 266.0521 -113578.2750 1365.9105 3.8065 0.0000 35169.5358 -53115.5686 308.1336 -88285.1044 -52930.3703 309.1308 -11990.1988 265.5996 453521.3834 20.1062 20.8812 SMD 2901600 -17.6439 -5.27738 -23.1605 0 0 -165.877 PRESSURE: 2901600 -10839.9 337.217 77.7259 337.217 -11640.3 77.192 79.8784 81.0514 -13830.2 GPRESSURE: 2901600 1139.4 4.0969 113.043 143.24 512.413 193.916 54.6167 60.2421 -1400.32 PRESSAVG: 2901600 865.819 25.6562 70.4633 25.6562 286.279 59.4979 73.6283 64.4551 -1211.37 GPRESSAVG: 2901600 867.907 20.0533 69.9433 38.4776 289.259 62.7907 80.0928 55.4164 -1211.28 ENERGY: 2901600 6383.2400 12172.9372 5016.2876 268.2731 -113206.4944 1105.1005 2.8259 0.0000 35114.9032 -53142.9269 307.6549 -88257.8300 -52957.6940 308.6518 -12103.4515 83.8313 455927.1497 -19.7581 -18.0376 SMD 2901700 -17.3337 -5.11843 -23.2421 0 0 -137.869 PRESSURE: 2901700 -11618.6 314.988 251.128 314.988 -11963.3 -57.5769 248.637 -44.0718 -13456.8 GPRESSURE: 2901700 655.152 69.3381 311.777 330.427 158.88 3.28238 264.721 -26.2576 -1260.59 PRESSAVG: 2901700 879.703 110.225 51.95 110.225 361.048 -1.93891 52.4947 6.96755 -1214.34 GPRESSAVG: 2901700 876.245 114.196 57.3073 94.1202 356.676 -4.37467 39.9484 8.72785 -1207.34 ENERGY: 2901700 6380.3178 12285.7377 4955.2072 254.5299 -113657.8158 1304.7497 1.6509 0.0000 35314.5161 -53161.1066 309.4038 -88475.6227 -52975.5395 308.8068 -12346.2563 -148.8523 456212.4777 8.8033 8.5278 SMD 2901800 -17.5784 -5.09438 -23.2133 0 0 -148.239 PRESSURE: 2901800 -11338.3 257.976 -162.185 257.976 -11785.1 -262.128 -156.251 -251.202 -12970.3 GPRESSURE: 2901800 849.179 222.196 72.3495 223.277 71.015 128.39 -40.7247 72.2845 -1028.99 PRESSAVG: 2901800 851.648 123.404 18.6556 123.404 359.082 -22.8309 21.0542 -11.0459 -1203.77 GPRESSAVG: 2901800 862.203 134.351 18.0927 126.153 362.49 -14.0844 26.1995 -17.4912 -1212.38 ENERGY: 2901800 6262.8233 12336.3722 4992.1260 265.3498 -113353.9885 1245.0468 1.2946 0.0000 35095.6841 -53155.2918 307.4866 -88250.9759 -52969.8786 309.1258 -12031.2301 -36.2642 456655.0622 2.3203 4.1030 SMD 2901900 -17.8497 -5.20843 -23.2605 0 0 -132.196 PRESSURE: 2901900 -10986.6 405.244 -49.8347 405.244 -11451.4 26.735 -47.8758 21.6159 -13365.7 GPRESSURE: 2901900 971.242 141.134 98.7556 65.4518 504.099 -219.901 2.32759 -99.787 -1287.56 PRESSAVG: 2901900 802.425 48.4854 159.566 48.4854 376.845 28.749 161.432 31.7683 -1129.04 GPRESSAVG: 2901900 805.475 41.2713 161.506 49.0598 380.282 29.0934 151.986 35.7484 -1128.25 ENERGY: 2901900 6322.1933 12189.9970 4958.0569 250.9589 -112999.3082 991.6910 2.0108 0.0000 35162.9992 -53121.4011 308.0763 -88284.4003 -52932.7213 308.8204 -11934.5575 62.5948 457884.1156 16.7426 19.1697 SMD 2902000 -17.8649 -5.29081 -23.0709 0 0 -198.412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2902000 -10665.3 124.035 -141.399 124.035 -11473.4 362.886 -138.912 364.31 -13489.9 GPRESSURE: 2902000 1298.91 65.9553 124.012 126.571 986.427 314.975 134.158 453.622 -1016.57 PRESSAVG: 2902000 877.788 91.1764 -24.0798 91.1764 289.2 -11.422 -18.6936 -17.2763 -1168.92 GPRESSAVG: 2902000 869.071 92.3853 -24.5013 97.5363 293.441 -7.24663 -12.0578 -20.4191 -1161.25 TIMING: 2902000 CPU: 37685.2, 0.0228718/step Wall: 37685.2, 0.0228718/step, 27.6812 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2902000 6323.6234 12078.6996 4985.7216 260.0542 -113907.7551 1724.6372 2.3153 0.0000 35412.1485 -53120.5554 310.2592 -88532.7040 -52932.8597 308.3495 -11876.2047 422.9218 456087.4090 -0.6446 0.4203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2902000 WRITING COORDINATES TO DCD FILE AT STEP 2902000 WRITING COORDINATES TO RESTART FILE AT STEP 2902000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2902000 FINISHED WRITING RESTART VELOCITIES SMD 2902100 -17.4876 -5.08675 -22.946 0 0 -242.138 PRESSURE: 2902100 -11255 -218.358 -132.039 -218.358 -11730.6 76.9781 -125.053 70.7601 -13647.7 GPRESSURE: 2902100 711.117 -306.783 -36.0815 -145.463 427.297 65.0925 -49.8924 141.237 -1370.7 PRESSAVG: 2902100 877.86 -18.3245 165.712 -18.3245 286.052 117.362 170.584 114.293 -1180.66 GPRESSAVG: 2902100 882.878 -20.3545 165.105 -13.4626 278.385 101.132 171.649 128.028 -1181.37 ENERGY: 2902100 6376.4222 12277.8217 4943.2490 251.9991 -113249.4840 1142.8670 2.1252 0.0000 35116.9517 -53138.0481 307.6729 -88254.9998 -52960.5459 308.5090 -12211.0831 -77.4280 457529.1832 -5.5819 -6.7034 SMD 2902200 -17.4963 -4.75688 -22.8269 0 0 -283.853 PRESSURE: 2902200 -11647.2 301.359 -188.94 301.359 -12178.6 -16.3254 -178.119 -20.4175 -13550.3 GPRESSURE: 2902200 754.753 256.59 -37.5622 286.922 260.85 -148.508 17.868 -32.9779 -1242.84 PRESSAVG: 2902200 831.231 2.59411 142.438 2.59411 301.983 94.1348 154.187 86.2524 -1088.17 GPRESSAVG: 2902200 836.953 -0.522605 143.775 -7.52791 301.716 102.586 158.307 73.093 -1101.79 ENERGY: 2902200 6410.8056 12228.1267 4987.3796 269.3062 -113478.4639 1345.5438 0.8915 0.0000 35100.4646 -53135.9460 307.5284 -88236.4106 -52956.5948 307.9489 -12458.7321 -75.7453 457154.3795 15.0162 12.2926 SMD 2902300 -17.5875 -4.72036 -23.2531 0 0 -136.157 PRESSURE: 2902300 -11240.5 9.4106 -68.9333 9.4106 -11313.1 -79.9748 -46.8084 -91.4023 -13119.8 GPRESSURE: 2902300 980.588 -23.8088 -53.7252 194.207 643.908 52.6162 -51.3931 -105.911 -867.091 PRESSAVG: 2902300 729.299 30.0159 164.922 30.0159 348.695 82.9048 175.518 85.4357 -1075.83 GPRESSAVG: 2902300 724.931 32.2633 159.629 23.4142 344.011 89.1902 178.047 86.4703 -1075.44 ENERGY: 2902300 6353.4220 12206.2865 4962.0233 254.0525 -113242.0612 1225.4602 1.3936 0.0000 35055.4723 -53183.9509 307.1342 -88239.4232 -52996.3429 308.1131 -11891.1089 252.4681 456569.6276 0.7221 -2.1647 SMD 2902400 -17.3438 -4.37083 -23.1491 0 0 -172.608 PRESSURE: 2902400 -11330.7 -1.8924 -194.812 -1.8924 -11298 240.538 -172.483 239.632 -12816.9 GPRESSURE: 2902400 562.145 35.3737 -9.91227 90.7234 481.873 309.073 -39.564 202.705 -796.462 PRESSAVG: 2902400 712.795 19.3502 62.4479 19.3502 293.403 30.1191 93.2819 19.9173 -1047.35 GPRESSAVG: 2902400 718.466 22.7824 66.9388 31.799 288.341 21.1179 86.8832 21.8734 -1045.02 ENERGY: 2902400 6377.3741 12183.8783 4960.7856 244.7855 -113223.0174 1298.5120 1.0667 0.0000 35053.1438 -53103.4714 307.1138 -88156.6152 -52919.6703 308.2739 -11815.1836 82.5188 457793.7078 -13.7159 -12.7367 SMD 2902500 -17.1099 -4.20504 -23.2802 0 0 -127.418 PRESSURE: 2902500 -10966.1 -297.222 159.553 -297.222 -11935.9 35.4584 157.936 36.2924 -12964.1 GPRESSURE: 2902500 980.79 -26.3091 254.709 -64.2247 97.6332 174.12 191.868 119.938 -993.079 PRESSAVG: 2902500 801.631 -21.0136 145.619 -21.0136 301.466 -16.3735 162.016 -21.0998 -959.475 GPRESSAVG: 2902500 800.843 -30.4356 137.429 -15.1155 309.371 -15.0502 158.598 -17.8202 -964.832 ENERGY: 2902500 6301.3533 12132.7450 5008.3143 238.7900 -113153.3541 1216.9905 0.9720 0.0000 35149.8802 -53104.3088 307.9614 -88254.1890 -52923.4468 307.8178 -11955.3937 28.4479 457002.3303 47.8737 48.4608 SMD 2902600 -17.0028 -4.43731 -23.1281 0 0 -180.604 PRESSURE: 2902600 -11597.7 -404.496 266.956 -404.496 -11676.4 -166.738 267.402 -167.167 -13325.5 GPRESSURE: 2902600 726.335 -260.63 256.624 -328.106 500.425 -78.4619 51.9665 -28.8284 -1013.67 PRESSAVG: 2902600 877.446 -30.6591 71.5267 -30.6591 306.267 -96.0395 69.0936 -96.5997 -1128.85 GPRESSAVG: 2902600 874.486 -22.7449 83.158 -40.4544 316.725 -93.2801 66.4154 -99.8361 -1119.28 ENERGY: 2902600 6273.0674 12186.3346 5062.9151 238.1555 -113214.0879 1195.6048 2.7763 0.0000 35277.2392 -52977.9951 309.0772 -88255.2342 -52789.9144 308.3668 -12199.8616 71.0292 456165.8286 18.2880 23.9767 SMD 2902700 -17.3296 -4.09954 -22.7869 0 0 -299.476 PRESSURE: 2902700 -11375.1 101.944 -12.1973 101.944 -11905.9 -308.621 32.4383 -343.23 -13186.5 GPRESSURE: 2902700 812.866 44.5628 -180.602 119.704 358.265 -257.086 -35.7441 -177.072 -1204.04 PRESSAVG: 2902700 758.001 -45.2853 108.388 -45.2853 303.819 21.1766 114.866 15.8851 -1144.36 GPRESSAVG: 2902700 756.452 -44.3198 96.7706 -42.4871 295.261 16.1332 131.247 14.392 -1142.44 ENERGY: 2902700 6415.9281 12150.8982 5042.7690 237.2346 -113283.7253 1318.1012 1.7817 0.0000 35241.8716 -52875.1409 308.7674 -88117.0125 -52700.9116 309.1881 -12155.8634 -10.9705 457325.6288 -27.5126 -30.2416 SMD 2902800 -17.2273 -4.47133 -23.0804 0 0 -197.873 PRESSURE: 2902800 -11527 83.4824 142.664 83.4824 -12077.9 -16.3208 142.891 -12.4529 -13145.5 GPRESSURE: 2902800 532.564 -58.1724 17.8657 131.962 401.827 -1.70491 10.7503 -203.926 -1208.94 PRESSAVG: 2902800 781.55 -10.4853 79.6333 -10.4853 364.411 -106.639 92.393 -114.172 -1102.77 GPRESSAVG: 2902800 777.297 -4.35963 85.5629 -18.6907 358.437 -116.185 88.3325 -107.514 -1105.92 ENERGY: 2902800 6325.7372 12297.9721 5074.9289 240.8338 -113520.0963 1354.9780 2.0472 0.0000 35266.4039 -52957.1952 308.9823 -88223.5991 -52768.9950 308.9407 -12250.1177 -91.5174 457886.6371 14.3979 9.9388 SMD 2902900 -17.4074 -4.48706 -23.3619 0 0 -100.428 PRESSURE: 2902900 -11383.9 191.829 105.317 191.829 -11596.3 107.334 102.632 106.813 -13212 GPRESSURE: 2902900 827.479 271.282 -21.4015 90.0957 567.735 163.575 -56.4947 198.195 -908.558 PRESSAVG: 2902900 794.291 15.5253 -13.4613 15.5253 372.384 -6.96316 -11.7799 -7.66957 -1216.03 GPRESSAVG: 2902900 799.557 19.3499 -18.0871 20.7618 378.381 6.96053 -12.063 -24.232 -1219.68 ENERGY: 2902900 6276.2889 12183.3120 5041.3531 256.5066 -113325.2476 1326.4550 1.8304 0.0000 35304.0465 -52935.4551 309.3121 -88239.5016 -52747.3275 308.8982 -12064.0384 162.2187 457197.6354 -16.4505 -13.9143 SMD 2903000 -17.3562 -4.52738 -23.2827 0 0 -128.307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2903000 -11363.4 -52.7696 -147.253 -52.7696 -12070.6 80.2404 -147.501 76.992 -13452.2 GPRESSURE: 2903000 437.429 56.0005 19.1271 -67.2012 -235.423 50.0944 145.441 120.397 -1394.54 PRESSAVG: 2903000 725.518 -6.30613 110.403 -6.30613 424.234 34.3737 109.068 31.3468 -1081.73 GPRESSAVG: 2903000 719.559 -6.81019 116.332 -11.2128 417.244 28.814 112.17 41.6974 -1077.25 TIMING: 2903000 CPU: 37708.1, 0.0229687/step Wall: 37708.1, 0.0229687/step, 27.7922 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2903000 6367.7752 12170.4052 5040.2473 240.9373 -113123.9912 1008.7497 0.6390 0.0000 35374.3525 -52920.8849 309.9281 -88295.2375 -52735.0050 309.8373 -12295.4062 -397.5133 457717.4927 22.6755 19.8506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2903000 WRITING COORDINATES TO DCD FILE AT STEP 2903000 WRITING COORDINATES TO RESTART FILE AT STEP 2903000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2903000 FINISHED WRITING RESTART VELOCITIES SMD 2903100 -17.2251 -4.40835 -23.0628 0 0 -205.025 PRESSURE: 2903100 -10987.7 -70.6499 -160.086 -70.6499 -10874.6 694.653 -157.254 690.7 -12909 GPRESSURE: 2903100 973.067 24.5084 -123.28 148.269 1066.13 371.628 20.586 475.703 -990.83 PRESSAVG: 2903100 798.311 -49.074 -64.5027 -49.074 374.955 150.08 -63.0997 145.991 -1114.25 GPRESSAVG: 2903100 803.774 -55.5848 -74.6287 -39.1503 377.195 153.076 -72.8389 146.658 -1114.78 ENERGY: 2903100 6284.5476 12175.1468 5025.5663 272.3563 -113438.0501 1318.6700 0.3118 0.0000 35512.7445 -52848.7068 311.1406 -88361.4514 -52664.2433 309.6740 -11590.4583 349.4549 456144.8221 19.6730 22.0645 SMD 2903200 -16.9702 -4.01873 -23.1988 0 0 -158.128 PRESSURE: 2903200 -11021.7 -217.269 -331.375 -217.269 -11776.5 689.542 -326.523 678.733 -13171.4 GPRESSURE: 2903200 792.989 -163.95 -197.918 15.7216 258.717 493.086 -125.8 313.166 -1039 PRESSAVG: 2903200 782.129 -43.4005 -47.5145 -43.4005 364.163 148.582 -41.708 141.509 -1210.07 GPRESSAVG: 2903200 784.834 -44.1159 -38.0336 -58.8818 365.983 143.487 -42.0067 144.967 -1202.33 ENERGY: 2903200 6366.8212 12243.3301 5093.1999 250.8461 -113353.1452 1282.9656 1.3838 0.0000 35277.8155 -52836.7831 309.0823 -88114.5986 -52652.8165 310.0361 -11989.8592 4.2363 456879.6211 -21.2606 -17.1706 LDB: ============= START OF LOAD BALANCING ============== 37720.4 LDB: ============== END OF LOAD BALANCING =============== 37720.4 SMD 2903300 -17.1319 -3.98375 -23.2624 0 0 -136.393 PRESSURE: 2903300 -11285.2 -268.467 102.357 -268.467 -12419.9 180.862 130.185 157.067 -13336.1 GPRESSURE: 2903300 966.097 -43.9944 40.2282 -93.7972 222.104 46.9751 234.645 126.988 -1046.83 PRESSAVG: 2903300 838.28 -69.3929 -52.2213 -69.3929 282.533 92.7456 -45.0429 86.6115 -1142.49 GPRESSAVG: 2903300 833.871 -70.1471 -56.9538 -55.357 291.008 103.016 -45.7565 80.7649 -1142.23 ENERGY: 2903300 6342.7232 12080.2756 5101.3286 263.1119 -113282.7915 1222.4908 0.5507 0.0000 35499.4837 -52772.8269 311.0244 -88272.3105 -52583.5254 310.0181 -12347.0774 47.1242 457567.0968 -7.2251 -5.7833 LDB: ============= START OF LOAD BALANCING ============== 37722.7 LDB: TIME 37722.7 LOAD: AVG 1.51737 MAX 1.56941 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23282 LDB: TIME 37722.7 LOAD: AVG 1.51737 MAX 1.56941 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23282 LDB: ============== END OF LOAD BALANCING =============== 37722.7 SMD 2903400 -16.689 -4.11613 -23.2453 0 0 -142.69 PRESSURE: 2903400 -11927.1 169.307 -63.5043 169.307 -12397.9 443.575 -61.6922 436.562 -13693.9 GPRESSURE: 2903400 567.435 149.415 -195.697 134.766 89.7796 242.418 -129.021 263.457 -1281.12 PRESSAVG: 2903400 799.268 -63.0435 -10.8237 -63.0435 403.003 179.601 11.1121 159.037 -1116.55 GPRESSAVG: 2903400 797.294 -62.4408 -20.2868 -69.8511 398.415 175.408 28.7921 161.65 -1126.33 ENERGY: 2903400 6487.6201 12347.8022 5086.5727 250.4476 -113353.4292 1276.3139 0.6686 0.0000 35022.9380 -52881.0661 306.8492 -87904.0041 -52703.2141 310.1607 -12672.9537 -207.9694 458421.0673 28.5736 23.1261 SMD 2903500 -16.239 -4.13023 -23.4969 0 0 -55.611 PRESSURE: 2903500 -11589.2 164.422 -176.671 164.422 -11848.3 123.542 -170.521 110.867 -13873.7 GPRESSURE: 2903500 927.926 240.219 -187.75 -21.006 418.715 133.749 -74.6665 168.724 -1333.25 PRESSAVG: 2903500 677.435 -39.3478 25.1123 -39.3478 396.51 185.185 26.1874 173.553 -1172.45 GPRESSAVG: 2903500 682.571 -31.832 23.1764 -43.9006 391.684 191.358 17.2065 179.307 -1173.63 ENERGY: 2903500 6311.0222 12334.1947 5027.4664 254.9507 -113671.8509 1564.3884 2.0240 0.0000 35251.7242 -52926.0802 308.8537 -88177.8044 -52747.1744 309.6004 -12437.0495 4.4650 457816.2510 -32.8358 -33.1254 SMD 2903600 -16.5641 -4.38215 -23.3507 0 0 -106.761 PRESSURE: 2903600 -10908.3 -170.22 -27.654 -170.22 -11151 201.819 -22.0883 194.753 -13038.7 GPRESSURE: 2903600 1378.09 -94.6912 86.999 -122.765 1156.65 126.75 -123.348 11.2974 -871.593 PRESSAVG: 2903600 864.937 -55.8544 -21.9928 -55.8544 436.662 158.046 -16.686 146.365 -1236.44 GPRESSAVG: 2903600 857.043 -67.9811 -13.3687 -51.3997 430.907 151.475 -28.006 145.388 -1230 ENERGY: 2903600 6246.4620 12236.1263 5038.9213 256.6103 -113348.6835 1405.2128 3.2147 0.0000 35346.4986 -52815.6375 309.6840 -88162.1361 -52631.3166 309.7030 -11699.3273 554.3809 457652.5578 21.7181 19.3168 SMD 2903700 -17.3287 -4.25705 -23.7569 0 -0 34.0112 PRESSURE: 2903700 -11595.8 108.373 -224.195 108.373 -11830 394.774 -188.455 365.396 -14007.4 GPRESSURE: 2903700 845.085 134.831 -127.149 50.9431 451.653 -71.0347 -47.6451 417.915 -1656.11 PRESSAVG: 2903700 781.203 19.6692 -42.0799 19.6692 430.654 52.1093 -32.0751 41.2444 -1292.67 GPRESSAVG: 2903700 779.834 24.5284 -34.2988 22.5532 442.848 56.3456 -33.0117 38.5871 -1300.21 ENERGY: 2903700 6394.4721 12374.8097 5014.2163 275.1095 -113367.7248 1259.1918 2.7644 0.0000 35205.2083 -52841.9528 308.4461 -88047.1610 -52656.4764 309.5768 -12477.7342 -119.7905 456995.5200 -26.9381 -25.8429 SMD 2903800 -17.2841 -4.75429 -23.9298 0 -0 93.7139 PRESSURE: 2903800 -11372.4 472.684 257.073 472.684 -11906.8 334.551 249.685 334.609 -13685.9 GPRESSURE: 2903800 832.794 244.09 101.184 193.802 350.146 11.2258 14.6853 234.198 -1425.99 PRESSAVG: 2903800 839.401 48.3281 45.9701 48.3281 508.129 113.685 49.7144 107.614 -1268.39 GPRESSAVG: 2903800 834.194 49.0542 38.4189 44.4258 514.313 108.205 54.5873 109.774 -1268.95 ENERGY: 2903800 6403.9170 12171.2988 5109.2836 244.1923 -113428.2972 1308.8611 3.7469 0.0000 35272.9895 -52914.0080 309.0400 -88186.9975 -52730.5314 310.5130 -12321.7124 -81.0163 456534.2907 26.3799 26.5202 SMD 2903900 -17.5699 -4.96382 -23.7603 0 -0 34.4903 PRESSURE: 2903900 -10728.2 265.799 71.8802 265.799 -11088.2 308.421 71.011 306.993 -13136.7 GPRESSURE: 2903900 977.172 250.939 -33.2621 179.842 855.747 275.387 -43.6538 349.65 -1027.01 PRESSAVG: 2903900 798.051 52.1688 91.294 52.1688 556.073 187.091 88.3128 186.703 -1191.5 GPRESSAVG: 2903900 798.618 48.9736 86.3593 65.3581 542.865 198.957 84.6061 181.79 -1192.49 ENERGY: 2903900 6264.7335 12265.4886 5032.6560 254.4226 -113544.6555 1526.2763 4.7758 0.0000 35289.5300 -52906.7727 309.1849 -88196.3027 -52724.5737 310.0192 -11651.0373 268.6365 456616.9880 54.2097 49.6628 SMD 2904000 -17.6343 -4.99928 -23.3373 0 0 -112.807 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2904000 -10548.3 526.528 74.6695 526.528 -11739.1 172.098 76.9838 172.55 -13124.1 GPRESSURE: 2904000 1242.47 28.6981 -86.5533 310.464 549.356 198.023 -102.537 211.807 -1091.92 PRESSAVG: 2904000 824.397 163.64 -3.24323 163.64 515.473 192.219 -0.594107 194.784 -1398.87 GPRESSAVG: 2904000 826.689 161.464 3.7197 161.217 520.015 184.352 9.90548 200.363 -1398.24 TIMING: 2904000 CPU: 37731.1, 0.0230076/step Wall: 37731.1, 0.0230076/step, 27.8328 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2904000 6476.7602 12256.7737 5084.7461 246.5611 -113618.1642 1555.0530 3.9510 0.0000 35113.3013 -52881.0178 307.6409 -87994.3191 -52702.5692 309.4046 -11803.8462 233.3016 456255.8636 -19.6679 -17.1789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2904000 WRITING COORDINATES TO DCD FILE AT STEP 2904000 WRITING COORDINATES TO RESTART FILE AT STEP 2904000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2904000 FINISHED WRITING RESTART VELOCITIES SMD 2904100 -17.7598 -5.0993 -23.2816 0 0 -132.5 PRESSURE: 2904100 -11044.9 320.41 207.138 320.41 -11894 -30.6985 216.829 -33.1039 -13722.6 GPRESSURE: 2904100 845.524 162.811 2.67701 195.583 402.711 20.5411 14.2059 209.547 -1791.34 PRESSAVG: 2904100 934.528 145.185 15.041 145.185 345.92 43.4822 23.7213 44.2854 -1293.99 GPRESSAVG: 2904100 941.253 143.914 17.4488 134.949 345.752 45.2095 21.1611 36.2911 -1290.38 ENERGY: 2904100 6463.7527 12211.0234 5047.1519 237.7950 -113672.4598 1440.2113 2.5666 0.0000 35349.4380 -52920.5208 309.7098 -88269.9589 -52744.2608 309.9947 -12220.4853 -181.0360 456918.9198 -4.5125 -1.1257 SMD 2904200 -17.0657 -5.14679 -23.1823 0 0 -167.35 PRESSURE: 2904200 -11689.1 -19.368 321.3 -19.368 -12563.9 -78.1809 330.785 -77.2374 -13990.7 GPRESSURE: 2904200 360.994 42.3261 178.536 23.1304 4.17354 133.168 301.91 92.6853 -1695.33 PRESSAVG: 2904200 804.638 106.153 136.594 106.153 385.747 147.811 145.673 145.826 -1198.9 GPRESSAVG: 2904200 813.807 110.991 138.302 116.028 385.978 142.796 147.747 147.651 -1193.39 ENERGY: 2904200 6416.8980 12285.6235 5039.7079 251.0405 -113653.9167 1371.4153 2.4068 0.0000 35422.6624 -52864.1623 310.3513 -88286.8247 -52673.7758 309.8844 -12747.9149 -443.3862 457427.4908 -2.8392 2.1332 SMD 2904300 -16.6264 -4.7978 -23.3723 0 0 -101.689 PRESSURE: 2904300 -11394 -54.4085 -25.2246 -54.4085 -11870.6 -46.7807 -25.7728 -44.0598 -13776.5 GPRESSURE: 2904300 616.319 -172.193 -49.0546 18.8259 309.015 28.4237 18.4549 53.7771 -1579.08 PRESSAVG: 2904300 910.582 -77.5213 -4.7646 -77.5213 320.156 48.8223 0.925495 50.0247 -1125.73 GPRESSAVG: 2904300 899.953 -74.0086 2.83018 -73.0813 317.448 50.8495 3.23154 50.8025 -1123.42 ENERGY: 2904300 6355.7379 12182.8535 5102.0445 286.8742 -113305.9738 1264.1650 2.4415 0.0000 35348.1758 -52763.6814 309.6987 -88111.8572 -52572.8704 309.8803 -12347.0249 -217.9147 457165.5719 35.0010 31.3287 SMD 2904400 -16.545 -5.05982 -23.6782 0 -0 4.24295 PRESSURE: 2904400 -11073.5 -58.3826 -42.1919 -58.3826 -12186.3 124.967 -41.8665 125.887 -13043.4 GPRESSURE: 2904400 1003.08 90.2929 -115.979 -83.0673 609.742 193.254 -113.38 247.719 -749.439 PRESSAVG: 2904400 765.491 -60.3431 -25.8362 -60.3431 351.271 60.4272 -25.7411 60.2945 -1171.05 GPRESSAVG: 2904400 769.125 -63.4711 -34.7114 -63.8637 346.241 59.1047 -34.2528 57.1523 -1175.45 ENERGY: 2904400 6425.8148 12184.9067 5039.1060 245.1996 -113667.0881 1706.7323 1.8312 0.0000 35384.1816 -52679.3158 310.0142 -88063.4974 -52502.3467 310.0112 -12101.0334 287.7927 455875.7343 -18.0955 -20.0282 SMD 2904500 -16.5943 -5.22537 -23.7089 0 -0 14.5452 PRESSURE: 2904500 -11070.3 224.534 155.348 224.534 -11951 69.9298 157.846 62.1843 -13628 GPRESSURE: 2904500 998.16 127.616 0.354662 217.891 549.922 219.332 223.055 264.162 -968.502 PRESSAVG: 2904500 749.897 -80.5007 -113.238 -80.5007 319.272 112.359 -109.973 107.139 -1174.43 GPRESSAVG: 2904500 747.687 -84.4354 -112.335 -88.095 331.861 108.28 -104.266 102.247 -1175.73 ENERGY: 2904500 6424.6943 12307.9783 5091.9505 244.9594 -113142.0697 1229.0816 1.3932 0.0000 35105.2145 -52736.7979 307.5701 -87842.0124 -52562.1423 310.8824 -12216.4269 193.1933 456251.9202 -35.0857 -32.0593 SMD 2904600 -16.5395 -4.89469 -23.4778 0 0 -66.0853 PRESSURE: 2904600 -11128.6 7.1891 -340.711 7.1891 -12378.7 38.7064 -339.539 27.2166 -13587.7 GPRESSURE: 2904600 712.992 -116.915 18.0424 -135.248 -11.237 59.0149 -126.655 -54.984 -1320.91 PRESSAVG: 2904600 891.4 -51.7908 -26.5232 -51.7908 346.237 30.8868 -25.0736 21.8604 -1125.79 GPRESSAVG: 2904600 892.116 -44.2428 -29.156 -58.0911 335.306 40.8421 -23.8942 24.8837 -1129.41 ENERGY: 2904600 6430.4374 12407.6531 5044.7678 247.1999 -113226.7624 1130.4275 1.7398 0.0000 35264.9699 -52699.5669 308.9697 -87964.5369 -52516.4242 310.1469 -12365.0271 -206.3863 456288.9139 37.2813 32.6696 SMD 2904700 -16.5538 -4.62074 -23.78 0 -0 38.5538 PRESSURE: 2904700 -10828.6 472.568 -158.067 472.568 -12100.8 240.523 -147.749 223.498 -14129.5 GPRESSURE: 2904700 884.396 156.072 -118.852 227.076 238.633 160.971 121.99 178.213 -1685.24 PRESSAVG: 2904700 833.189 76.5362 -18.931 76.5362 362.589 78.0903 -14.757 61.9172 -1173.57 GPRESSAVG: 2904700 832.009 69.4518 -20.8924 77.4623 360.763 74.6791 -3.49313 62.8812 -1169.88 ENERGY: 2904700 6368.8843 12353.9159 5040.8958 266.4115 -112985.7133 956.7659 2.5414 0.0000 35305.7151 -52690.5834 309.3267 -87996.2985 -52505.1672 310.3987 -12352.9481 -187.4037 455995.7875 7.4034 7.6297 SMD 2904800 -16.5272 -4.19808 -23.7189 0 -0 16.971 PRESSURE: 2904800 -11331.4 504.49 180.472 504.49 -12263.7 302.01 194.715 282.998 -13494.2 GPRESSURE: 2904800 777.894 315.157 158.511 104.403 119.417 204.007 13.774 143.847 -1103.12 PRESSAVG: 2904800 813.136 50.4211 36.9991 50.4211 294.502 210.88 48.7476 192.074 -1101.72 GPRESSAVG: 2904800 810.854 55.9639 37.1757 56.6661 297.764 205.506 40.7523 211.054 -1098.43 ENERGY: 2904800 6477.4298 12448.2987 4979.1077 264.0619 -113221.9928 1169.0556 3.6731 0.0000 35198.1016 -52682.2644 308.3839 -87880.3660 -52498.9369 310.2840 -12363.0745 -68.6044 456570.2515 1.9725 3.3958 SMD 2904900 -16.3633 -4.19297 -24.0336 0 -0 125.973 PRESSURE: 2904900 -11074.3 152.433 47.8543 152.433 -12403.8 580.974 51.025 567.2 -12890 GPRESSURE: 2904900 1060.57 -42.6772 -39.2503 -144.783 28.9078 335.231 140.545 348.698 -844.45 PRESSAVG: 2904900 797.441 70.589 69.752 70.589 337.894 162.269 77.1266 146.802 -1222.01 GPRESSAVG: 2904900 808.69 66.3772 67.7508 71.6507 327.528 166.757 74.6617 131.557 -1233.15 ENERGY: 2904900 6419.0941 12316.4689 5059.0468 286.9866 -113311.1931 1107.9555 3.4351 0.0000 35511.4450 -52606.7612 311.1292 -88118.2062 -52420.8550 310.2793 -12122.6876 81.6749 455750.7606 -28.8933 -32.3116 SMD 2905000 -16.483 -4.14191 -23.6727 0 -0 0.234462 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2905000 -11068.9 -57.1536 -41.3977 -57.1536 -11653.3 277.367 -31.7557 281.268 -13208.8 GPRESSURE: 2905000 979.671 -228.97 67.6411 -293.771 91.8635 84.3496 -72.7517 -42.6847 -971.299 PRESSAVG: 2905000 786.89 -49.2854 51.9502 -49.2854 350.402 119.022 56.8385 114.432 -1096.32 GPRESSAVG: 2905000 783.884 -50.3048 59.6957 -49.2232 358.272 117.412 49.3228 114.212 -1089.07 TIMING: 2905000 CPU: 37754.1, 0.0229587/step Wall: 37754.1, 0.0229587/step, 27.7673 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2905000 6453.5235 12414.0705 5000.4676 246.1648 -113341.7798 1237.6149 2.7638 0.0000 35492.3877 -52494.7871 310.9622 -87987.1748 -52307.7573 311.1408 -11977.0282 33.4118 456405.1418 13.6565 17.6956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2905000 WRITING COORDINATES TO DCD FILE AT STEP 2905000 WRITING COORDINATES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART VELOCITIES SMD 2905100 -16.316 -4.21196 -23.4302 0 0 -84.3531 PRESSURE: 2905100 -11839.5 409.823 85.0919 409.823 -11498.7 166.462 95.5029 173.41 -13152.7 GPRESSURE: 2905100 438.453 26.6691 204.143 179.112 196.02 252.406 33.5035 120.422 -1192.48 PRESSAVG: 2905100 752.537 18.5226 6.9443 18.5226 420.911 179.495 18.1233 181.744 -1126.97 GPRESSAVG: 2905100 746.093 27.4497 15.9172 10.526 421.026 185.746 7.15622 180.017 -1125.54 ENERGY: 2905100 6465.3022 12374.7001 5017.7781 245.6393 -113392.8809 1198.2268 2.6240 0.0000 35572.0721 -52516.5383 311.6604 -88088.6104 -52329.4675 310.5202 -12163.6154 -186.0029 456701.5905 15.4922 13.8602 SMD 2905200 -16.2019 -4.58372 -23.8462 0 -0 59.8086 PRESSURE: 2905200 -11539.3 -86.444 -294.889 -86.444 -11952.8 301.971 -291.024 305.309 -12929.7 GPRESSURE: 2905200 752.548 21.8515 -285.845 -60.1402 329.154 232.452 -187.541 263.405 -763.744 PRESSAVG: 2905200 695.449 22.6629 -20.5282 22.6629 371.799 216.287 -13.6369 220.965 -1090.98 GPRESSAVG: 2905200 699.755 14.4821 -38.1997 33.7518 369.063 212.036 -3.69682 226.006 -1091.19 ENERGY: 2905200 6484.2118 12363.5723 4966.4094 246.6511 -113272.6587 1302.8201 1.9013 0.0000 35310.5694 -52596.5233 309.3692 -87907.0927 -52406.4953 311.3110 -12140.6185 105.9860 456510.9132 -7.9117 -7.4576 SMD 2905300 -16.2325 -4.96175 -23.9598 0 -0 98.9548 PRESSURE: 2905300 -11543.3 27.0991 -335.663 27.0991 -11744.1 292.811 -331.145 288.811 -13422.7 GPRESSURE: 2905300 672.248 -58.696 -117.416 -5.6459 446.229 113.565 -256.259 148.738 -1004.13 PRESSAVG: 2905300 710.491 3.77396 -63.8636 3.77396 404.419 178.387 -60.0686 176.955 -1108.46 GPRESSAVG: 2905300 704.957 0.138903 -55.632 11.5697 417.483 170.187 -55.215 176.421 -1103.81 ENERGY: 2905300 6553.6646 12377.2305 4956.6029 273.9810 -113685.8890 1291.2642 2.3630 0.0000 35543.1129 -52687.6699 311.4066 -88230.7829 -52501.2375 311.0476 -12236.6916 38.1156 455636.7971 2.1511 6.2113 SMD 2905400 -16.0824 -5.45806 -23.9804 0 -0 105.759 PRESSURE: 2905400 -11384.7 166.47 46.3484 166.47 -10759.2 481.663 53.5581 476.898 -13027.8 GPRESSURE: 2905400 879.164 175.879 105.837 51.7193 1074.76 392.476 14.4677 448.494 -902.944 PRESSAVG: 2905400 744.747 12.1486 -17.7646 12.1486 411.313 132.368 -12.1563 129.634 -1136.22 GPRESSAVG: 2905400 752.541 20.872 -23.4907 6.33091 391.274 141.921 -14.3466 130.127 -1138.51 ENERGY: 2905400 6354.9146 12356.1961 5096.1366 258.6003 -113412.1842 1248.7259 1.9251 0.0000 35417.4588 -52678.2268 310.3057 -88095.6855 -52489.2671 310.5998 -11723.9052 350.3276 455148.0497 6.6130 1.7670 SMD 2905500 -16.0942 -5.50462 -23.8399 0 -0 56.5782 PRESSURE: 2905500 -12348.3 -103.374 81.5656 -103.374 -11969.3 266.322 96.5484 264.052 -13734.6 GPRESSURE: 2905500 443.563 -88.7851 164.118 -35.9639 336.539 427.089 143.061 356.441 -1644.89 PRESSAVG: 2905500 665.271 -31.2932 -17.2489 -31.2932 496.883 139.413 -5.89558 131.872 -1136.53 GPRESSAVG: 2905500 664.607 -41.3106 -16.8032 -26.8036 511.886 131.622 2.57378 135.42 -1143 ENERGY: 2905500 6358.3007 12463.9863 5058.8601 271.5367 -113575.4773 1354.0108 2.1103 0.0000 35356.3880 -52710.2844 309.7707 -88066.6724 -52517.2964 310.5303 -12684.0486 -288.2612 454798.0196 8.5404 11.1634 SMD 2905600 -16.3948 -5.67655 -23.327 0 0 -121.928 PRESSURE: 2905600 -11616.2 -255.74 -322.73 -255.74 -12501.8 708.147 -309.34 703.94 -13517.1 GPRESSURE: 2905600 791.873 -49.3509 -168.439 -46.6165 -9.38039 445.295 -390.002 433.131 -1431.71 PRESSAVG: 2905600 804.884 -51.5327 7.71536 -51.5327 398.732 257.792 19.5353 256.892 -1176.26 GPRESSAVG: 2905600 799.981 -47.183 18.6666 -61.6456 405.773 253.951 1.89199 250.925 -1173.15 ENERGY: 2905600 6470.5060 12445.6998 5032.7298 239.0165 -113322.6060 1171.2979 1.5160 0.0000 35150.5652 -52811.2749 307.9674 -87961.8400 -52630.2781 310.0062 -12545.0210 -216.4045 454958.8379 9.1202 10.8692 SMD 2905700 -16.9822 -5.4845 -22.8789 0 0 -277.956 PRESSURE: 2905700 -11508.5 -118.194 141.947 -118.194 -11930.8 607.418 154.06 598.627 -13415.1 GPRESSURE: 2905700 802.353 -48.849 263.356 13.7845 183.186 290.854 249.587 371.3 -1359.07 PRESSAVG: 2905700 697.883 -1.90306 50.045 -1.90306 417.416 242.428 59.6335 236.248 -1073.44 GPRESSAVG: 2905700 698.267 5.85446 51.7119 0.791949 403.33 248.714 66.6944 235.287 -1073.98 ENERGY: 2905700 6435.0689 12416.0218 5054.7045 251.9182 -113529.3592 1172.1962 1.2745 0.0000 35327.9712 -52870.2038 309.5217 -88198.1750 -52680.7687 309.9148 -12284.7909 -124.5110 455343.9707 13.9528 9.2071 SMD 2905800 -16.7759 -5.13025 -23.1281 0 0 -191.719 PRESSURE: 2905800 -11471.5 76.1912 -198.809 76.1912 -12010.5 155.977 -191.75 160.756 -12927.7 GPRESSURE: 2905800 600.103 116.071 -50.3734 -23.5166 414.948 -78.3363 -91.0071 -36.7718 -960.911 PRESSAVG: 2905800 625.973 -14.1783 -36.0069 -14.1783 413.567 124.614 -26.0091 121.86 -1037.38 GPRESSAVG: 2905800 628.658 -26.9245 -37.5655 -8.72833 414.292 128.257 -23.5294 119.031 -1035.93 ENERGY: 2905800 6571.5507 12296.4734 5074.3728 233.8783 -113237.2682 1040.1631 1.3530 0.0000 35094.8321 -52924.6448 307.4791 -88019.4769 -52737.7438 309.7183 -12136.5721 18.0468 456420.3241 0.7208 2.3410 SMD 2905900 -16.3343 -4.83519 -23.7418 0 -0 21.1213 PRESSURE: 2905900 -11646.5 112.18 -141.938 112.18 -12119.8 179.268 -142.154 186.02 -12970 GPRESSURE: 2905900 568.003 -12.9565 45.0461 -96.0807 372.285 44.8667 -127.67 197.754 -1349.02 PRESSAVG: 2905900 782.403 -56.6616 34.9458 -56.6616 273.759 135.502 38.9619 141.493 -1076.92 GPRESSAVG: 2905900 782.852 -53.6384 35.4148 -60.5969 286.777 140.082 36.7421 144.437 -1083.92 ENERGY: 2905900 6397.9443 12335.9331 5027.9100 248.4374 -113721.5000 1348.2475 1.7830 0.0000 35386.4101 -52974.8346 310.0337 -88361.2447 -52790.9517 309.8078 -12245.4281 -136.2433 456638.4458 -6.9188 -4.7629 SMD 2906000 -16.4496 -5.34993 -23.8599 0 -0 61.8136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2906000 -11414.7 -401.626 4.59224 -401.626 -11956.4 227.585 -0.0393382 229.43 -12577.1 GPRESSURE: 2906000 943.798 -210.347 -80.2878 -362.613 458.014 86.823 -156.441 -9.73326 -657.702 PRESSAVG: 2906000 704.382 -49.625 -66.1334 -49.625 481.855 143.86 -66.8348 145.45 -1160.23 GPRESSAVG: 2906000 698.645 -36.2074 -72.508 -59.2829 471.539 132.969 -60.4617 157.515 -1152.52 TIMING: 2906000 CPU: 37777, 0.0229477/step Wall: 37777, 0.0229477/step, 27.7476 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2906000 6409.5858 12380.1454 5030.4981 232.6008 -113580.3561 1310.5372 2.2366 0.0000 35267.0825 -52947.6696 308.9882 -88214.7521 -52757.2115 309.9734 -11982.7160 248.0367 455913.7752 8.6693 5.8871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2906000 WRITING COORDINATES TO DCD FILE AT STEP 2906000 WRITING COORDINATES TO RESTART FILE AT STEP 2906000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2906000 FINISHED WRITING RESTART VELOCITIES SMD 2906100 -16.4639 -5.10585 -23.8624 0 -0 62.3162 PRESSURE: 2906100 -11671.7 -272.284 -229.926 -272.284 -11482.5 425.614 -232.621 431.116 -13343.8 GPRESSURE: 2906100 827.359 -74.4499 -73.704 -153.688 635.023 219.552 -114.308 209.98 -1223.57 PRESSAVG: 2906100 616.881 -138.568 -151.861 -138.568 539.378 247.751 -158.263 254.409 -1195.66 GPRESSAVG: 2906100 623.294 -136.263 -142.93 -137.708 541.335 254.046 -166.605 234.302 -1198.84 ENERGY: 2906100 6436.8318 12306.5420 5084.0363 236.9781 -113640.7023 1327.0593 2.0062 0.0000 35347.7964 -52899.4521 309.6954 -88247.2485 -52716.3292 309.7734 -12165.9835 79.6050 455757.3122 -13.1343 -11.4039 SMD 2906200 -15.971 -4.37254 -23.5434 0 0 -48.8382 PRESSURE: 2906200 -11722.2 315.443 63.9881 315.443 -11642.5 -67.1423 61.1213 -51.5767 -13335.2 GPRESSURE: 2906200 394.738 286.311 176.214 301.437 141.956 -126.462 254.133 -21.3086 -1228.96 PRESSAVG: 2906200 740.578 -40.5787 -62.1205 -40.5787 506.145 55.0502 -64.5238 69.4527 -1202.53 GPRESSAVG: 2906200 741.594 -52.2209 -81.8691 -37.837 494.768 58.8982 -43.4508 88.3578 -1192.34 ENERGY: 2906200 6423.3008 12279.6890 5116.9110 233.9792 -113459.4719 1149.7924 1.6885 0.0000 35263.2539 -52990.8571 308.9547 -88254.1109 -52798.3474 309.4488 -12233.2796 -230.7550 456010.9341 14.7320 14.6728 SMD 2906300 -15.4789 -4.127 -23.6567 0 0 -9.84346 PRESSURE: 2906300 -11588 131.177 -157.531 131.177 -11744.4 80.9391 -159.334 97.4594 -13429.6 GPRESSURE: 2906300 700.899 7.24784 149.788 59.2374 326.429 -56.8785 -51.9559 105.439 -1129.16 PRESSAVG: 2906300 686.89 -35.436 -35.9441 -35.436 416.37 45.0117 -38.1259 57.5145 -1131.92 GPRESSAVG: 2906300 689.15 -40.455 -28.0948 -26.8255 429.898 40.8337 -56.6308 53.0324 -1141.79 ENERGY: 2906300 6396.3926 12132.9089 5048.6272 253.5542 -113298.8346 1139.1590 1.8139 0.0000 35395.0399 -52931.3388 310.1093 -88326.3787 -52737.1812 309.5587 -12254.0069 -33.9450 456826.0456 -9.5547 -7.5802 SMD 2906400 -15.7605 -4.05583 -23.3841 0 0 -104.868 PRESSURE: 2906400 -11061.3 -63.7409 -315.407 -63.7409 -11738.4 287.427 -312.619 288.736 -13413.3 GPRESSURE: 2906400 1271.66 -52.6304 -250.324 88.8802 739.277 147.194 -134.74 156.993 -971.331 PRESSAVG: 2906400 685.819 63.5947 21.6421 63.5947 354.564 36.1732 22.1297 44.6956 -1084.42 GPRESSAVG: 2906400 681.649 67.6505 22.516 54.0997 354.409 39.6084 24.1607 40.3427 -1080.79 ENERGY: 2906400 6435.2076 12305.1026 5054.3057 248.8561 -113761.3553 1463.2861 2.1763 0.0000 35199.9212 -53052.4997 308.3998 -88252.4209 -52867.8204 309.8551 -12070.9818 346.5365 455602.8376 -14.6783 -14.9101 SMD 2906500 -16.244 -4.09453 -23.3549 0 0 -115.354 PRESSURE: 2906500 -11899.3 -25.1795 311.13 -25.1795 -12116.7 -234.235 321.522 -236.821 -13291 GPRESSURE: 2906500 422.01 -61.2307 97.0803 14.9964 214.303 -52.5945 210.179 -94.8744 -1060.6 PRESSAVG: 2906500 587.927 50.0638 66.2188 50.0638 420.588 66.013 72.2252 65.415 -1034.04 GPRESSAVG: 2906500 588.197 49.1314 54.7798 49.5694 415.682 64.3792 75.7223 59.5476 -1032.95 ENERGY: 2906500 6524.1890 12282.3621 5082.7700 251.6961 -113773.0264 1309.0644 1.3123 0.0000 35296.2296 -53025.4030 309.2436 -88321.6325 -52837.7061 310.0783 -12435.6463 -141.4284 456823.0481 -8.5091 -9.6916 SMD 2906600 -16.7158 -4.0174 -23.6846 0 0 -1.18364 PRESSURE: 2906600 -12011.4 -132.335 160.14 -132.335 -11981.5 -42.0746 167.125 -36.3743 -13000.5 GPRESSURE: 2906600 366.822 -216.352 30.353 -54.8931 286.865 61.1325 -10.5242 424.43 -798.82 PRESSAVG: 2906600 630.36 88.6499 130.573 88.6499 475.493 -50.4486 140.992 -48.0011 -1096.46 GPRESSAVG: 2906600 627.913 92.8825 135.206 85.7665 469.892 -47.5908 139.772 -36.0204 -1100.97 ENERGY: 2906600 6462.0274 12250.8752 5015.0217 240.2064 -113287.7393 1139.7696 2.3567 0.0000 35196.7288 -52980.7534 308.3718 -88177.4822 -52804.3328 309.4746 -12331.1596 -48.3776 456437.9711 3.1321 -1.0557 SMD 2906700 -16.9401 -3.76315 -23.6575 0 0 -10.9512 PRESSURE: 2906700 -11589.6 -45.5832 19.3674 -45.5832 -11609 -210.295 33.231 -216.883 -13189.8 GPRESSURE: 2906700 777.949 71.2263 25.0509 -17.6414 831.145 -91.3799 154.777 17.5346 -926.115 PRESSAVG: 2906700 657.248 114.158 147.816 114.158 374.591 106.441 164.798 95.3126 -1082 GPRESSAVG: 2906700 657.852 118.275 154.303 117.606 376.46 98.1316 154.001 94.1064 -1081.32 ENERGY: 2906700 6383.8728 12327.3815 5005.9306 241.8016 -113553.5000 1362.5022 3.1873 0.0000 35401.3205 -52827.5035 310.1644 -88228.8240 -52642.4893 309.8846 -12129.4512 227.6599 456422.8253 -16.7197 -15.6703 SMD 2906800 -16.8934 -3.74744 -23.8011 0 -0 38.6034 PRESSURE: 2906800 -11518.8 321.552 423.442 321.552 -11913.4 -140.518 435.757 -144.692 -13267.1 GPRESSURE: 2906800 610.207 190.819 293.763 202.698 328.134 75.1204 308.685 117.047 -1251.58 PRESSAVG: 2906800 671.068 125.78 99.1447 125.78 480.59 39.2275 110.523 36.4884 -1130.25 GPRESSAVG: 2906800 666.047 121.081 99.123 118.457 480.201 45.1707 115.931 36.8806 -1131.17 ENERGY: 2906800 6405.5544 12410.2737 5070.4613 250.2126 -113481.5428 1284.7972 4.4457 0.0000 35129.8598 -52925.9380 307.7860 -88055.7978 -52747.3277 310.0995 -12233.1319 -104.4120 456876.4842 7.1371 5.0272 SMD 2906900 -16.373 -3.97807 -23.7972 0 -0 36.9066 PRESSURE: 2906900 -11510.7 511.395 464.179 511.395 -11718.9 33.273 464.811 33.2301 -13314.6 GPRESSURE: 2906900 589.159 98.9758 198.777 236.681 449.171 -76.0361 192.889 -8.31718 -1132.95 PRESSAVG: 2906900 739.581 179.347 142.742 179.347 393.847 67.1318 147.753 65.3964 -1160.96 GPRESSAVG: 2906900 745.073 179.157 140.534 182.443 386.651 69.6537 134.318 65.1391 -1160.49 ENERGY: 2906900 6378.4909 12220.8769 5012.3112 254.2014 -113458.6675 1409.0278 3.7694 0.0000 35291.3024 -52888.6875 309.2004 -88179.9899 -52703.8944 309.4323 -12181.4215 -31.5401 456644.8485 -9.1759 -9.5895 SMD 2907000 -16.287 -4.40674 -23.9015 0 -0 72.7966 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2907000 -10879.5 459.322 -18.3886 459.322 -11466.5 300.827 -11.1393 296.564 -13097.7 GPRESSURE: 2907000 1111.14 356.344 -98.771 216.286 694.717 326.497 -89.0504 281.129 -1145.41 PRESSAVG: 2907000 744.575 86.0951 38.2284 86.0951 363.399 58.0616 41.8767 57.2066 -1201.64 GPRESSAVG: 2907000 748.888 86.3265 42.7765 89.3602 371.807 50.2985 43.5583 51.699 -1207.64 TIMING: 2907000 CPU: 37800, 0.0229938/step Wall: 37800, 0.0229938/step, 27.7969 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2907000 6386.3932 12172.6012 5066.9040 260.7329 -113693.0216 1515.6725 6.1905 0.0000 35320.7891 -52963.7382 309.4588 -88284.5272 -52778.7665 308.7825 -11814.5610 220.1512 456026.8575 -31.2231 -28.9807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2907000 WRITING COORDINATES TO DCD FILE AT STEP 2907000 WRITING COORDINATES TO RESTART FILE AT STEP 2907000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2907000 FINISHED WRITING RESTART VELOCITIES SMD 2907100 -16.2557 -4.69253 -23.8935 0 -0 69.6384 PRESSURE: 2907100 -11177.5 400.805 -132.23 400.805 -11749.8 498.46 -127.61 489.21 -13197 GPRESSURE: 2907100 743.724 189.668 -88.8985 213.677 490.495 461.569 -20.7556 419.966 -1136.03 PRESSAVG: 2907100 798.974 158.137 -20.4467 158.137 478.172 113.21 -14.1319 106.733 -1153.3 GPRESSAVG: 2907100 796.727 160.911 -15.8265 166.484 478.568 122.229 1.05322 111.451 -1147.27 ENERGY: 2907100 6447.0228 12247.9122 4999.6735 263.2784 -113404.7408 1325.8909 3.6073 0.0000 35219.6806 -52897.6752 308.5729 -88117.3558 -52721.8750 308.9718 -12041.4072 32.7283 456772.9045 41.2834 42.6749 SMD 2907200 -16.1877 -5.09025 -24.1511 0 -0 158.79 PRESSURE: 2907200 -10969.4 105.831 60.8333 105.831 -12370.8 106.436 58.8381 105.586 -13524.2 GPRESSURE: 2907200 1104.93 -8.40952 208.128 -65.4776 86.2324 67.5206 208.556 -117.904 -1266.04 PRESSAVG: 2907200 794.39 71.0832 -20.4424 71.0832 360.464 33.3834 -17.613 27.7256 -1150.79 GPRESSAVG: 2907200 789.708 64.6527 -26.3014 77.6818 361.626 32.5905 -19.109 33.5783 -1144.06 ENERGY: 2907200 6402.9166 12348.3903 5029.8412 244.3501 -113508.2256 1155.7049 2.4358 0.0000 35370.3976 -52954.1892 309.8934 -88324.5867 -52763.6915 310.2077 -12288.1384 -24.9580 457590.7918 1.3558 2.4253 LDB: ============= START OF LOAD BALANCING ============== 37812.3 LDB: ============== END OF LOAD BALANCING =============== 37812.3 SMD 2907300 -15.9214 -5.1699 -24.439 0 -0 258.447 PRESSURE: 2907300 -10859 47.7591 -498.131 47.7591 -11832.9 108.958 -493.608 114.272 -14022.3 GPRESSURE: 2907300 1257.29 -1.95055 -108.889 3.84893 476.504 12.4302 -138.08 94.1991 -1591.14 PRESSAVG: 2907300 852.456 145.292 83.703 145.292 340.137 33.6725 83.5015 36.464 -1259.94 GPRESSAVG: 2907300 854.254 147.018 81.7551 132.716 339.845 24.4723 72.7618 32.8687 -1257.2 ENERGY: 2907300 6451.1801 12451.3707 5064.9273 233.0006 -113500.8666 1328.2443 3.9602 0.0000 34942.0287 -53026.1547 306.1403 -87968.1834 -52840.7537 309.7361 -12238.0799 47.5517 457051.9510 -22.4490 -21.0328 LDB: ============= START OF LOAD BALANCING ============== 37814.6 LDB: TIME 37814.6 LOAD: AVG 1.50268 MAX 1.5406 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21926 LDB: TIME 37814.6 LOAD: AVG 1.50268 MAX 1.5406 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21926 LDB: ============== END OF LOAD BALANCING =============== 37814.6 SMD 2907400 -16.3058 -5.41048 -24.1636 0 -0 162.456 PRESSURE: 2907400 -11881.8 189.65 -188.173 189.65 -12273.4 -199.078 -184.991 -196.411 -13695.6 GPRESSURE: 2907400 636.593 123.165 -127.892 161.84 198.091 -39.7134 -108.441 185.749 -1380.28 PRESSAVG: 2907400 898.836 61.6517 -8.31097 61.6517 320.452 101.012 -3.56988 103.673 -1188.64 GPRESSAVG: 2907400 908.157 69.8642 -12.6907 67.269 320.784 108.806 -2.84625 103.564 -1200.61 ENERGY: 2907400 6441.1700 12270.4163 4989.5942 243.3715 -113688.0286 1379.7142 2.8488 0.0000 35308.0204 -53052.8932 309.3469 -88360.9136 -52867.9641 309.6708 -12616.9192 -181.8650 456108.8282 10.2148 9.4444 SMD 2907500 -16.7536 -4.80432 -23.7856 0 -0 30.7896 PRESSURE: 2907500 -11386.2 -161.691 -170.462 -161.691 -12541.3 -126.756 -162.943 -120.88 -12763.8 GPRESSURE: 2907500 934.557 99.7479 -278.017 -135.086 -8.64843 -51.6989 -223.698 146.599 -702.852 PRESSAVG: 2907500 641.544 68.0712 40.9492 68.0712 302.544 29.3236 46.194 33.3091 -996.144 GPRESSAVG: 2907500 634.75 67.706 42.8633 71.9732 298.844 21.9271 56.2497 45.0097 -994.147 ENERGY: 2907500 6473.7493 12178.0950 5074.1381 262.6904 -113258.9412 1047.5470 2.9997 0.0000 35161.2889 -53058.4328 308.0613 -88219.7217 -52876.8575 309.7814 -12230.4166 74.3522 457234.7035 -17.3522 -20.1843 SMD 2907600 -16.7032 -4.03982 -23.5883 0 0 -38.1116 PRESSURE: 2907600 -10455.3 62.5899 100.095 62.5899 -11903.9 30.3609 100.531 31.6888 -12762.7 GPRESSURE: 2907600 1453.43 -126.859 198.606 -82.2108 238.142 265.062 150.978 159.096 -898.279 PRESSAVG: 2907600 754.64 164.835 25.2289 164.835 392.11 107.347 30.8201 113.296 -1118.56 GPRESSAVG: 2907600 739.249 147.984 28.6123 159.974 393.819 107.256 23.073 97.2372 -1124.48 ENERGY: 2907600 6325.2901 12183.3619 5051.0128 241.9820 -113832.3199 1464.9038 3.3635 0.0000 35536.4775 -53025.9284 311.3485 -88562.4059 -52835.7255 309.2057 -11707.2896 264.4297 455752.1486 9.3955 2.8628 SMD 2907700 -16.3235 -3.56437 -24.1614 0 -0 160.642 PRESSURE: 2907700 -11091.7 217.549 173.654 217.549 -12108.1 211.051 166.39 212.112 -13202.6 GPRESSURE: 2907700 797.977 256.178 139.778 285.104 11.5896 347.961 228.632 202.677 -1303.21 PRESSAVG: 2907700 806.016 90.454 8.76706 90.454 244.592 116.293 8.66441 112.887 -1134.95 GPRESSAVG: 2907700 813.505 100.216 7.15167 91.2004 250.268 113.75 6.47342 117.437 -1128.86 ENERGY: 2907700 6326.6663 12314.6548 5017.5549 271.4821 -113312.6918 1125.0376 2.3609 0.0000 35274.3573 -52980.5777 309.0520 -88254.9350 -52791.0881 309.9011 -12134.1413 -164.5486 456421.5090 -28.1128 -21.6942 SMD 2907800 -16.3645 -3.58464 -24.2528 0 -0 192.043 PRESSURE: 2907800 -11113.2 360.691 -216.134 360.691 -11979.4 604.296 -214.862 600.059 -13357.6 GPRESSURE: 2907800 799.042 380.519 -75.3816 436.382 432.268 407.476 -89.1853 351.591 -1264.02 PRESSAVG: 2907800 810.21 46.2401 -8.27278 46.2401 279.463 49.4969 -11.4645 51.2842 -976.584 GPRESSAVG: 2907800 814.248 45.5083 0.0395257 46.5865 284.498 52.2852 -10.6425 44.7223 -973.344 ENERGY: 2907800 6399.5566 12351.7392 5050.6185 258.7084 -113483.3089 1229.2941 2.1192 0.0000 35192.7883 -52998.4846 308.3373 -88191.2729 -52807.4021 309.1704 -12150.0853 -10.9040 457148.1761 37.6962 41.8003 SMD 2907900 -16.3095 -3.78701 -24.1746 0 -0 164.525 PRESSURE: 2907900 -11129.7 14.7893 -75.2857 14.7893 -12685.5 511.758 -69.4224 510.597 -13191.4 GPRESSURE: 2907900 1251.45 -142.275 -100.038 29.5565 -3.08974 167.092 -81.1149 307.819 -1028.31 PRESSAVG: 2907900 816.641 51.1788 16.4016 51.1788 250.918 164.384 19.5203 161.559 -1140.32 GPRESSAVG: 2907900 823.032 47.03 9.95424 55.0886 241.689 170.66 25.4152 159.004 -1140.19 ENERGY: 2907900 6422.6459 12150.6251 5054.6077 268.0404 -113665.8110 1396.1751 1.8749 0.0000 35322.8127 -53049.0291 309.4765 -88371.8418 -52865.9636 309.7600 -12335.5345 73.3507 455964.3614 -24.2541 -25.1566 SMD 2908000 -16.683 -3.88023 -24.0456 0 -0 119.381 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2908000 -11272.4 152.899 88.1094 152.899 -11880.9 253.771 91.8409 255.517 -12885.7 GPRESSURE: 2908000 1049.35 29.1676 148.069 -50.1782 476.782 33.6945 -28.8629 51.6006 -812.114 PRESSAVG: 2908000 778.984 -9.61734 70.9012 -9.61734 264.452 130.158 75.8601 130.472 -1082.44 GPRESSAVG: 2908000 771.898 -4.44524 66.086 -19.4191 273.39 133.227 77.2059 140.701 -1088.4 TIMING: 2908000 CPU: 37823, 0.0230196/step Wall: 37823, 0.0230196/step, 27.8218 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2908000 6460.0028 12390.2521 4990.5586 241.2040 -113424.3000 1214.3907 1.7422 0.0000 35074.9438 -53051.2058 307.3048 -88126.1497 -52873.3042 309.3034 -12013.0026 238.0072 455691.1072 -12.9996 -14.3720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2908000 WRITING COORDINATES TO DCD FILE AT STEP 2908000 WRITING COORDINATES TO RESTART FILE AT STEP 2908000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2908000 FINISHED WRITING RESTART VELOCITIES SMD 2908100 -16.7503 -3.72387 -23.7858 0 -0 28.7586 PRESSURE: 2908100 -12226.8 -185.169 -158.321 -185.169 -12123 644.456 -141.921 633.303 -13193.7 GPRESSURE: 2908100 168.893 31.2447 79.6821 96.316 114.244 241.264 -145.578 303 -869.337 PRESSAVG: 2908100 734.105 -26.7626 -10.0701 -26.7626 406.769 192.691 4.62858 186.266 -1113.49 GPRESSAVG: 2908100 739.575 -29.0735 -6.40485 -18.5145 397.252 187.515 12.1818 183.632 -1114.5 ENERGY: 2908100 6349.6601 12328.4752 5071.4106 248.1499 -113449.1827 1147.4478 1.3088 0.0000 35321.3365 -52981.3937 309.4636 -88302.7302 -52795.2446 308.8941 -12514.4980 -195.3999 455814.4227 9.1287 7.4408 SMD 2908200 -16.3296 -3.75586 -24.1745 0 -0 163.436 PRESSURE: 2908200 -11872.1 -171.968 -47.9797 -171.968 -11806.4 417.729 -43.9115 419.57 -12676 GPRESSURE: 2908200 659.823 66.9149 80.0288 172.325 317.593 223.24 3.89728 232.517 -754.026 PRESSAVG: 2908200 637.14 68.8213 51.6965 68.8213 274.081 155.931 56.7258 157.304 -1012.39 GPRESSAVG: 2908200 628.94 69.5537 48.1448 79.5879 271.311 150.378 49.9434 157.756 -1002.61 ENERGY: 2908200 6380.0093 12312.5908 5064.9035 256.2873 -113430.4915 1182.4444 1.6859 0.0000 35212.1401 -53020.4302 308.5069 -88232.5703 -52833.1776 309.1292 -12118.1496 74.4633 456493.1930 -33.7221 -34.1180 SMD 2908300 -16.7776 -3.75134 -23.9618 0 -0 89.2132 PRESSURE: 2908300 -12030.9 212.179 -139.709 212.179 -12188.9 497.94 -122.221 480.952 -13210.8 GPRESSURE: 2908300 110.024 171.95 -138.198 85.6249 -4.41206 294.013 80.1315 315.368 -1275.55 PRESSAVG: 2908300 634.482 166.776 96.2531 166.776 443.426 234.139 100.14 231.327 -957.487 GPRESSAVG: 2908300 637.142 173.849 93.3983 148.967 452.35 252.519 104.213 232.413 -972.619 ENERGY: 2908300 6337.1923 12274.0824 5047.9530 253.3013 -113398.7481 1078.5528 0.8178 0.0000 35461.8576 -52944.9908 310.6947 -88406.8485 -52747.2328 309.3807 -12476.8523 -389.9808 456397.3046 40.1401 38.9575 SMD 2908400 -16.3627 -4.08659 -24.2757 0 -0 197.904 PRESSURE: 2908400 -11690 -15.5241 -79.0691 -15.5241 -11830.5 367.721 -75.8393 366.067 -13325.1 GPRESSURE: 2908400 485.993 -29.8811 -101.947 -131.053 441.941 93.7426 -125.665 250.844 -1324.01 PRESSAVG: 2908400 663.702 2.11205 60.509 2.11205 455.489 85.2191 66.4717 80.1592 -1048.9 GPRESSAVG: 2908400 663.867 6.46396 69.3711 4.68365 451.111 74.7164 63.9097 91.3028 -1037.98 ENERGY: 2908400 6376.3867 12275.0428 5043.2751 259.6873 -113438.6889 1311.4186 1.0432 0.0000 35291.4392 -52880.3961 309.2016 -88171.8352 -52691.4737 309.6603 -12281.8461 -132.0252 456350.4086 23.4287 25.6670 SMD 2908500 -16.3142 -3.72134 -23.8835 0 -0 61.3198 PRESSURE: 2908500 -11247.4 278.126 -164.005 278.126 -11905.1 321.249 -159.883 315.355 -12865.7 GPRESSURE: 2908500 739.082 30.848 -120.687 286.34 463.64 356.365 -156.792 165.814 -741.993 PRESSAVG: 2908500 702.804 48.4744 -14.4503 48.4744 336.388 185.732 -10.3894 186.372 -993.92 GPRESSAVG: 2908500 706.568 32.2289 -19.2513 49.3863 343.304 186.088 -6.73653 181.185 -1001.16 ENERGY: 2908500 6403.6712 12303.0222 5037.1853 263.5861 -113723.2231 1365.9189 1.5147 0.0000 35394.3501 -52953.9745 310.1033 -88348.3246 -52768.7522 310.3514 -12006.0657 153.5765 454215.3654 15.0907 16.2384 SMD 2908600 -16.593 -3.44795 -23.7097 0 -0 0.587211 PRESSURE: 2908600 -11399.1 171.849 -376.689 171.849 -11471.3 84.6356 -341.378 40.6675 -13620.3 GPRESSURE: 2908600 890.438 123.001 -173.788 28.866 942.76 261.789 -19.7859 25.898 -1245.6 PRESSAVG: 2908600 703.063 105.922 -49.9119 105.922 391.461 163.55 -37.6606 143.282 -1123.9 GPRESSAVG: 2908600 703.357 111 -55.0274 106.452 394.379 158.146 -34.0423 138.683 -1105.58 ENERGY: 2908600 6358.3525 12324.4668 5040.8536 264.4525 -113386.6244 1323.7599 2.9422 0.0000 35167.7917 -52904.0052 308.1183 -88071.7970 -52713.6293 310.2190 -12163.5670 195.8642 456491.2754 -9.7908 -2.6151 SMD 2908700 -16.396 -3.98632 -23.7439 0 -0 12.1337 PRESSURE: 2908700 -11847.5 569.22 -40.5908 569.22 -11776.1 -22.2019 -32.3215 -31.193 -13270.1 GPRESSURE: 2908700 567.346 133.388 -12.2859 205.468 529.507 26.0194 156.262 -17.7522 -1246.63 PRESSAVG: 2908700 627.354 68.7451 -73.0568 68.7451 578.637 158.424 -61.0704 145.425 -1182.61 GPRESSAVG: 2908700 634.24 71.2264 -71.0043 77.574 572.722 166.115 -58.3262 133.972 -1187.47 ENERGY: 2908700 6373.7347 12328.0837 5089.3058 263.0813 -113414.5490 1237.6313 1.9833 0.0000 35217.4840 -52903.2449 308.5537 -88120.7289 -52716.2759 309.3790 -12297.8868 -49.9252 456205.4717 7.7946 6.4955 SMD 2908800 -16.3973 -4.01258 -23.7422 0 -0 11.194 PRESSURE: 2908800 -12236.9 308.952 177.69 308.952 -11919.6 281.989 183.679 282.984 -13397.9 GPRESSURE: 2908800 224.143 197.094 112.97 146.83 577.033 327.756 -60.3876 154.896 -1074.87 PRESSAVG: 2908800 631.373 101.74 -30.2382 101.74 454.267 103.764 -24.6235 100.485 -1077.06 GPRESSAVG: 2908800 626.015 109.671 -29.9379 90.359 453.811 99.3238 -33.2368 108.495 -1092.16 ENERGY: 2908800 6359.9992 12484.4658 5042.0238 240.2670 -113458.4951 1268.0042 1.2168 0.0000 35234.1055 -52828.4128 308.6993 -88062.5183 -52652.1613 309.6192 -12518.1254 -91.2321 456202.8674 2.8611 -4.1120 SMD 2908900 -16.174 -3.95723 -23.7377 0 -0 9.28243 PRESSURE: 2908900 -11536.1 -320.2 -229.578 -320.2 -12035.6 -52.434 -219.292 -57.5588 -12991.5 GPRESSURE: 2908900 929.084 -166.739 -248.49 -138.285 382.579 -94.8455 -106.939 -60.9871 -839.66 PRESSAVG: 2908900 685.115 -60.1588 -109.19 -60.1588 498.839 135.434 -102.305 130.148 -1120.1 GPRESSAVG: 2908900 683.402 -57.9023 -110.578 -47.7655 491.818 136.557 -113.991 129.468 -1107.81 ENERGY: 2908900 6374.9041 12290.1161 5090.2669 248.9145 -113277.3404 1170.2668 1.8214 0.0000 35274.2531 -52826.7975 309.0511 -88101.0506 -52644.2730 310.1485 -12187.7580 157.3343 455786.8903 21.2834 22.4707 SMD 2909000 -16.3267 -3.70039 -23.4574 0 0 -88.4532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2909000 -11156.1 -128.988 -433.478 -128.988 -11050.7 356.544 -426.599 345.809 -12705.6 GPRESSURE: 2909000 940.982 46.9817 -336.038 103.854 803.571 261.152 -100.901 365.686 -526.395 PRESSAVG: 2909000 697.884 -13.6186 -132.985 -13.6186 383.429 82.1093 -125.424 73.7456 -1063.4 GPRESSAVG: 2909000 696.901 -8.69089 -129.813 -12.2896 387.504 88.3826 -121.024 84.9436 -1067.88 TIMING: 2909000 CPU: 37846, 0.0229483/step Wall: 37846, 0.0229483/step, 27.7292 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2909000 6391.4386 12351.5943 5054.2371 264.3811 -113633.1119 1463.1220 2.3681 0.0000 35280.7845 -52825.1862 309.1083 -88105.9707 -52638.2006 309.7172 -11637.4570 406.0529 455082.2229 5.9702 5.5100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2909000 WRITING COORDINATES TO DCD FILE AT STEP 2909000 WRITING COORDINATES TO RESTART FILE AT STEP 2909000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2909000 FINISHED WRITING RESTART VELOCITIES SMD 2909100 -16.4517 -3.36533 -24.0283 0 -0 109.543 PRESSURE: 2909100 -11966.3 73.1518 -289.431 73.1518 -11580.3 -99.4704 -258.023 -137.824 -13197.3 GPRESSURE: 2909100 606.08 275.006 98.1496 129.742 517.687 59.2247 -51.1447 -140.508 -621.712 PRESSAVG: 2909100 598.127 50.1692 -211.234 50.1692 437.023 29.865 -198.152 10.1536 -1123.25 GPRESSAVG: 2909100 601.078 32.6856 -205.729 40.6557 436.998 30.0747 -198.49 -3.32163 -1117.51 ENERGY: 2909100 6404.5344 12328.2128 5045.2697 259.0726 -113384.3982 1213.1309 3.0057 0.0000 35268.1718 -52863.0003 308.9978 -88131.1721 -52685.3971 309.5652 -12247.9587 167.3516 454778.7809 -29.3666 -26.4768 SMD 2909200 -16.1218 -3.09104 -24.2262 0 -0 177.945 PRESSURE: 2909200 -11477.2 -225.394 265.542 -225.394 -11561.1 -43.7132 296.634 -71.6441 -13237.8 GPRESSURE: 2909200 803.635 -16.3838 214.872 -67.6068 454.073 86.1172 192.154 123.099 -923.917 PRESSAVG: 2909200 736.552 94.6161 -121.776 94.6161 482.601 122.294 -104.126 101.726 -1184.84 GPRESSAVG: 2909200 743.215 97.8368 -131.96 95.2737 482.098 114.789 -86.669 109.524 -1190.28 ENERGY: 2909200 6368.2070 12337.7286 5026.3669 258.6402 -113441.5916 1206.7691 4.1286 0.0000 35325.7081 -52914.0432 309.5019 -88239.7513 -52731.5027 310.0599 -12092.0247 111.2635 455607.6680 11.4391 11.6761 SMD 2909300 -16.1294 -3.22914 -24.1043 0 -0 135.247 PRESSURE: 2909300 -11514.9 157.96 460.021 157.96 -11829.7 84.1404 483.225 79.9037 -13696.5 GPRESSURE: 2909300 492.056 41.7376 237.313 126.042 167.532 -18.7381 248.232 -19.1364 -1730.64 PRESSAVG: 2909300 671.424 26.4702 -48.0741 26.4702 550.58 110.876 -20.9305 97.4427 -1146 GPRESSAVG: 2909300 662.039 26.5528 -55.2937 31.4275 556.098 119.077 -36.8017 93.07 -1146.34 ENERGY: 2909300 6459.6671 12270.9517 4993.6509 220.6156 -113270.5779 1161.1979 4.2526 0.0000 35169.5282 -52990.7138 308.1335 -88160.2420 -52803.7867 309.4095 -12347.0449 -357.0162 456342.8467 25.3348 23.9338 SMD 2909400 -16.7317 -3.69084 -23.9632 0 -0 85.8874 PRESSURE: 2909400 -11525.6 68.7206 166.749 68.7206 -11828.7 174.44 192.521 160.083 -13228.6 GPRESSURE: 2909400 862.727 44.1272 90.9426 23.1196 396.792 14.4717 191.587 -154.513 -1087.42 PRESSAVG: 2909400 692.534 46.2578 -112.546 46.2578 311.153 43.0646 -88.5124 35.1623 -1044.04 GPRESSAVG: 2909400 695.931 47.7176 -97.2749 28.209 311.237 33.9598 -89.6745 32.0059 -1038.84 ENERGY: 2909400 6425.9595 12387.1747 5041.0718 253.6200 -113602.8589 1338.7822 2.1817 0.0000 35232.4426 -52921.6264 308.6847 -88154.0690 -52742.2281 309.0868 -12194.3171 57.3650 455935.3083 -13.4496 -10.5575 SMD 2909500 -16.7234 -3.83287 -23.795 0 -0 27.0997 PRESSURE: 2909500 -11546 11.8211 -254.828 11.8211 -11693.1 474.532 -242.518 473.468 -13575.7 GPRESSURE: 2909500 697.977 84.9551 -97.8171 81.431 290.97 254.53 -275.747 132.274 -1514.11 PRESSAVG: 2909500 815.602 -11.5226 -55.6807 -11.5226 289.691 90.6278 -42.4776 87.8794 -1202.16 GPRESSAVG: 2909500 820.486 -18.6313 -59.3655 2.11981 282.085 99.8728 -44.4124 83.6279 -1200.12 ENERGY: 2909500 6348.6876 12383.8425 5034.5154 244.2213 -113154.2399 1054.5339 1.4201 0.0000 35225.7776 -52861.2415 308.6264 -88087.0191 -52670.3597 309.9544 -12271.5859 -175.0530 457589.0359 -32.2886 -32.5171 SMD 2909600 -16.8187 -4.1192 -23.3229 0 0 -137.271 PRESSURE: 2909600 -11994.5 -285.615 -212.155 -285.615 -12109.8 274.171 -196.15 264.419 -14290.1 GPRESSURE: 2909600 304.971 -491.487 62.8804 -341.956 21.1531 220.683 -166.005 207.846 -1963.57 PRESSAVG: 2909600 720.017 -43.6536 -131.95 -43.6536 498.107 0.62147 -119.598 -7.28419 -1176.22 GPRESSAVG: 2909600 714.996 -45.6299 -126.887 -40.6026 493.155 3.01625 -122.384 -2.87106 -1185.19 ENERGY: 2909600 6519.7652 12253.0531 5045.0880 242.8524 -113443.5664 1346.8297 1.5705 0.0000 35143.6812 -52890.7261 307.9071 -88034.4074 -52707.3035 309.7176 -12798.1589 -545.8147 457018.5572 13.9671 7.6526 SMD 2909700 -16.4396 -4.18963 -23.4247 0 0 -102.246 PRESSURE: 2909700 -11788.4 305.904 -403.515 305.904 -11685.3 -38.8511 -395.221 -62.0279 -13686.4 GPRESSURE: 2909700 488.426 116.31 -85.8435 85.4885 526.58 -81.6674 -304.439 -202.134 -1402.99 PRESSAVG: 2909700 661.894 -21.9664 -73.3328 -21.9664 447.973 5.01068 -58.9785 -11.2946 -1123.88 GPRESSAVG: 2909700 655.55 -12.2758 -72.446 -25.6074 461.069 9.72091 -51.8789 -5.61505 -1124.93 ENERGY: 2909700 6429.9832 12265.8909 5025.1902 236.1162 -113569.1287 1405.1954 2.2113 0.0000 35261.1500 -52943.3915 308.9363 -88204.5415 -52757.3060 309.8026 -12386.6982 -129.3293 456907.7944 -4.6706 -2.7689 SMD 2909800 -16.3029 -4.44491 -23.8533 0 -0 46.3041 PRESSURE: 2909800 -11302.2 31.1243 -528.761 31.1243 -11984.7 4.33066 -519.506 -18.0593 -13235.7 GPRESSURE: 2909800 661.459 -145.485 -228.819 -128.077 288.34 -119.841 -155.979 -153.979 -1333.63 PRESSAVG: 2909800 578.344 -34.8517 -115.824 -34.8517 478.262 41.1003 -107.084 18.4121 -1068.93 GPRESSAVG: 2909800 582.566 -32.422 -127.806 -24.8654 477.232 30.4905 -100.509 13.8313 -1066.21 ENERGY: 2909800 6354.8366 12493.3099 5037.1024 238.7070 -113356.1436 1260.4947 3.1200 0.0000 35235.3044 -52733.2688 308.7098 -87968.5732 -52548.2220 310.1720 -12174.1955 -127.9427 457132.3648 -4.1069 -2.1360 SMD 2909900 -16.4222 -3.93664 -23.5883 0 0 -46.1054 PRESSURE: 2909900 -11533.5 121.055 -154.015 121.055 -12020.3 -398.398 -141.084 -421.319 -13524.6 GPRESSURE: 2909900 652.333 -85.2782 15.1546 20.1389 97.054 -355.343 120.746 -251.94 -1353.48 PRESSAVG: 2909900 605.482 -61.481 -187.788 -61.481 505.151 144.803 -175.969 120.147 -1134.39 GPRESSAVG: 2909900 604.478 -61.9804 -175.094 -73.3433 504.313 141.012 -173.319 113.321 -1137.19 ENERGY: 2909900 6515.7370 12201.3470 5028.8391 250.4532 -113258.8123 1244.0656 3.5638 0.0000 35217.8664 -52796.9402 308.5570 -88014.8067 -52605.1583 309.5681 -12359.4967 -201.3635 457269.8340 -7.9191 -9.4646 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2910000 -16.0497 -3.25083 -23.6015 0 0 -41.8706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2910000 -11863.3 243.076 -438.387 243.076 -11486.8 -48.0273 -438.235 -74.915 -12935.6 GPRESSURE: 2910000 654.334 -22.7159 -282.08 207.991 748.035 -98.1361 -232.176 -155.434 -751.018 PRESSAVG: 2910000 606.53 -6.6312 -98.9647 -6.6312 515.028 -72.2836 -91.1435 -97.538 -1073.63 GPRESSAVG: 2910000 608.858 -16.2521 -100.686 -5.29473 504.678 -66.9783 -93.4396 -78.4989 -1072.9 TIMING: 2910000 CPU: 37869.1, 0.0230906/step Wall: 37869.1, 0.0230906/step, 27.8947 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910000 6453.6577 12276.9048 4983.6326 244.3110 -113500.9056 1326.5166 2.8898 0.0000 35437.0578 -52775.9352 310.4775 -88212.9930 -52592.2461 309.6491 -12095.2367 217.1172 455837.1601 15.9774 13.5465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2910000 WRITING COORDINATES TO DCD FILE AT STEP 2910000 WRITING COORDINATES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART VELOCITIES SMD 2910100 -15.7527 -3.51625 -24.0039 0 -0 97.5934 PRESSURE: 2910100 -12462.1 324.258 -182.232 324.258 -11653.8 100.551 -189.815 79.2126 -12968.1 GPRESSURE: 2910100 -61.5868 135.205 29.1789 -27.1502 324.96 220.656 -17.7576 0.24529 -1068.7 PRESSAVG: 2910100 508.441 -31.4599 -46.1715 -31.4599 533.389 132.624 -50.1232 107.952 -1095.67 GPRESSAVG: 2910100 509.97 -11.1698 -52.6191 -39.8118 541.166 126.286 -58.229 105.582 -1094.31 ENERGY: 2910100 6400.8326 12194.4102 5067.3788 261.7966 -113112.6003 1048.7474 2.4009 0.0000 35400.8249 -52736.2089 310.1600 -88137.0338 -52542.2214 311.2849 -12361.3267 -268.4438 457669.9850 -17.9452 -14.3927 SMD 2910200 -15.8986 -4.09242 -23.9397 0 -0 74.9436 PRESSURE: 2910200 -11812.7 356.481 -416.351 356.481 -11010 -495.803 -411.782 -503.688 -12766.9 GPRESSURE: 2910200 592.593 317.725 -97.869 243.94 842.614 -295.152 29.8042 -312.48 -937.452 PRESSAVG: 2910200 526.78 23.7363 -74.2194 23.7363 495.8 98.0627 -74.2231 84.1713 -930.734 GPRESSAVG: 2910200 531.222 4.24973 -80.0499 28.2141 487.639 100.017 -60.3536 74.4416 -937.469 ENERGY: 2910200 6469.8760 12277.6022 5007.8803 248.5008 -113169.6760 1234.7454 1.6098 0.0000 35127.9818 -52801.4797 307.7695 -87929.4615 -52623.1901 310.0796 -11863.2214 165.9182 456837.4428 30.6154 27.1306 SMD 2910300 -15.9417 -4.02004 -23.4436 0 0 -97.7595 PRESSURE: 2910300 -12157.5 -134.14 -513.35 -134.14 -11376.3 34.35 -504.443 22.0747 -13152.9 GPRESSURE: 2910300 451.151 -135.808 -82.8215 -74.4977 615.423 109.34 -78.2922 154.882 -894.613 PRESSAVG: 2910300 454.924 -61.7676 -71.9201 -61.7676 502.416 -32.9009 -65.5249 -41.1671 -1002.8 GPRESSAVG: 2910300 455.105 -62.527 -54.5705 -57.5135 506.561 -28.8722 -70.894 -37.5471 -1000.67 ENERGY: 2910300 6358.5982 12294.5639 5029.0488 248.7915 -113392.2301 1330.7442 2.3831 0.0000 35337.7055 -52790.3949 309.6070 -88128.1003 -52601.7291 309.2500 -12228.8693 57.3203 457222.7330 -15.1536 -13.0024 SMD 2910400 -16.2396 -3.40585 -23.6586 0 0 -23.4078 PRESSURE: 2910400 -12365.2 -12.5396 -295.426 -12.5396 -11976.2 442.033 -285.129 421.042 -13650.6 GPRESSURE: 2910400 127.067 -104.572 82.6168 -38.4377 85.4936 341.719 66.2109 193.045 -1593.76 PRESSAVG: 2910400 663.752 -59.0188 37.2418 -59.0188 516.321 113.749 47.0144 96.2532 -1154.06 GPRESSAVG: 2910400 657.585 -59.7736 29.6304 -66.7558 514.845 114.646 49.1434 94.6866 -1153.46 ENERGY: 2910400 6395.6800 12196.4615 4973.8619 246.5192 -113218.3883 1046.3760 3.0883 0.0000 35522.9382 -52833.4632 311.2299 -88356.4014 -52645.5369 310.3484 -12664.0120 -460.3989 456433.3491 8.6712 6.3232 SMD 2910500 -16.2477 -3.30265 -24.0478 0 -0 111.449 PRESSURE: 2910500 -11112.1 -446.002 38.7749 -446.002 -11663.7 143.672 54.0999 126.819 -12981.9 GPRESSURE: 2910500 1235.99 -249.9 68.4534 -157.757 597.924 68.3339 192.549 7.39074 -865.486 PRESSAVG: 2910500 636.521 -29.6464 -7.68153 -29.6464 350.769 115.009 9.27269 91.3067 -1009.36 GPRESSAVG: 2910500 633.443 -17.2387 -11.3856 -28.3675 355.279 104.486 -3.16237 89.496 -1008.24 ENERGY: 2910500 6360.9782 12333.3082 5027.2497 238.5244 -112892.4824 1022.1618 2.9020 0.0000 35079.0499 -52828.3084 307.3408 -87907.3583 -52644.1866 309.6131 -11919.2335 322.8099 456265.5090 -7.3569 -6.5043 SMD 2910600 -16.2506 -3.87211 -23.8229 0 -0 32.9617 PRESSURE: 2910600 -12022 -106.726 182.074 -106.726 -12124.6 254.486 189.281 237.911 -13402.8 GPRESSURE: 2910600 242.041 121.074 234.195 -39.8563 -85.7221 -14.014 275.975 151.816 -1342.7 PRESSAVG: 2910600 673.989 -35.8855 -10.7892 -35.8855 427.334 89.6951 11.3509 63.5367 -1083.48 GPRESSAVG: 2910600 670.889 -44.4616 -4.8113 -27.5225 428.115 91.653 14.3708 73.6506 -1081.86 ENERGY: 2910600 6474.6058 12366.7421 5020.7020 245.1471 -113189.1568 1040.4773 2.8309 0.0000 35297.7154 -52740.9362 309.2566 -88038.6516 -52558.7043 309.7368 -12516.4760 -395.4616 456037.7711 5.9478 5.7131 SMD 2910700 -16.2828 -3.46594 -23.5016 0 0 -79.0097 PRESSURE: 2910700 -11596.3 197.15 -19.8181 197.15 -11445.2 150.608 -8.27296 134.502 -13344.7 GPRESSURE: 2910700 744.378 337.567 -144.101 292.272 606.174 167.271 -100.516 -22.2905 -1282.26 PRESSAVG: 2910700 629.182 -72.1056 -145.291 -72.1056 452.564 81.6498 -136.44 66.0614 -1058.85 GPRESSAVG: 2910700 628.508 -80.8374 -147.625 -71.9796 449.906 85.4279 -139.398 59.6409 -1056.38 ENERGY: 2910700 6466.3102 12251.2461 5037.3821 254.0067 -113156.5433 1068.7701 1.7317 0.0000 35383.1060 -52693.9903 310.0048 -88077.0963 -52508.7303 311.0366 -12128.7084 22.7631 455976.0203 7.6335 7.3452 SMD 2910800 -16.3097 -3.9512 -23.7846 0 -0 18.9529 PRESSURE: 2910800 -11686.5 188.212 122.712 188.212 -12044 203.199 132.974 194.802 -13586 GPRESSURE: 2910800 576.43 138.745 -70.0899 196.745 171.994 69.3137 137.474 41.3488 -1440.72 PRESSAVG: 2910800 603.872 -30.5158 -162.677 -30.5158 468.588 13.0544 -132.873 -21.4119 -1112.17 GPRESSAVG: 2910800 608.593 -21.3774 -165.033 -44.9431 465.648 17.7301 -128.282 -23.6869 -1107.92 ENERGY: 2910800 6428.0322 12314.7558 5058.7430 239.3842 -113624.7330 1429.4428 1.6016 0.0000 35524.0804 -52628.6929 311.2399 -88152.7733 -52439.4935 310.7084 -12438.8364 -230.7651 455758.2629 -13.2375 -11.2269 SMD 2910900 -16.4035 -5.13383 -24.304 0 -0 199.054 PRESSURE: 2910900 -11576.1 26.1382 -231.873 26.1382 -11430.9 324.07 -221.259 323.784 -12870.3 GPRESSURE: 2910900 558.624 -6.75133 -203.065 -143.612 617.571 -53.4063 -43.7917 -4.29317 -993.592 PRESSAVG: 2910900 637.504 1.95949 -14.8262 1.95949 469.331 94.5549 -4.75197 91.996 -1144.54 GPRESSAVG: 2910900 643.742 1.34467 -13.9172 12.8777 470.037 88.3641 -5.30622 94.641 -1153.42 ENERGY: 2910900 6541.4531 12312.6141 4998.3828 238.5737 -113386.8264 1227.4678 1.9314 0.0000 35377.1048 -52689.2987 309.9522 -88066.4035 -52513.0748 311.3257 -11959.1051 60.8677 455717.1626 -12.5690 -13.2130 SMD 2911000 -16.1337 -5.42409 -24.0745 0 -0 118.973 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2911000 -11098.4 194.526 -516.754 194.526 -11202.9 318.322 -514.223 313.368 -13315.5 GPRESSURE: 2911000 911.845 161.428 -392.635 173.23 658.809 81.9451 -231.012 13.408 -1342.35 PRESSAVG: 2911000 664.584 -81.0146 -70.3551 -81.0146 401.158 74.5764 -62.8601 72.9295 -1035.87 GPRESSAVG: 2911000 666.873 -80.2597 -63.5611 -68.2468 403.323 74.0381 -55.7005 67.9388 -1037.72 TIMING: 2911000 CPU: 37892, 0.0229597/step Wall: 37892, 0.0229597/step, 27.7302 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2911000 6336.5433 12331.6721 5076.2291 248.4473 -113659.5148 1471.4577 1.6223 0.0000 35483.8425 -52709.7006 310.8874 -88193.5431 -52522.5783 311.0643 -11872.2632 76.1027 455161.1919 9.9565 10.8251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2911000 WRITING COORDINATES TO DCD FILE AT STEP 2911000 WRITING COORDINATES TO RESTART FILE AT STEP 2911000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2911000 FINISHED WRITING RESTART VELOCITIES SMD 2911100 -15.9317 -4.96635 -23.8888 0 -0 54.1383 PRESSURE: 2911100 -11669.6 -244.646 311.859 -244.646 -11789.1 327.943 321.329 319.431 -12961.1 GPRESSURE: 2911100 671.664 -36.1496 -96.3741 -218.66 283.87 300.662 -86.819 350.506 -714.173 PRESSAVG: 2911100 646.381 -38.3108 -4.49513 -38.3108 431.507 66.8564 2.40442 58.7139 -1172.54 GPRESSAVG: 2911100 640.387 -37.1883 -10.0535 -47.1736 437.263 71.2216 -4.91313 66.7492 -1158.62 ENERGY: 2911100 6333.8369 12321.5239 5056.0417 255.3587 -113335.8904 1239.4121 2.3907 0.0000 35477.0764 -52650.2500 310.8281 -88127.3264 -52460.4741 311.2884 -12139.9218 80.4537 455511.7146 -31.5507 -26.9891 SMD 2911200 -16.1858 -4.80152 -23.8896 0 -0 54.0491 PRESSURE: 2911200 -11541.2 81.4136 318.472 81.4136 -11787.4 391.984 325.44 383.964 -12881.6 GPRESSURE: 2911200 885.141 125.331 135.431 146.368 567.194 255.054 182.478 259.561 -534.518 PRESSAVG: 2911200 741.231 8.18434 54.3555 8.18434 401.085 98.4129 62.4671 93.159 -1125.95 GPRESSAVG: 2911200 739.706 18.1632 56.3239 4.13163 400.934 95.3063 66.8478 83.6545 -1129.25 ENERGY: 2911200 6427.1937 12234.7645 5056.3693 248.1976 -113396.7583 1434.8256 1.0269 0.0000 35348.6377 -52645.7430 309.7028 -87994.3807 -52458.7636 310.3138 -12070.0780 305.9390 454815.9720 5.4544 3.7976 LDB: ============= START OF LOAD BALANCING ============== 37904.3 LDB: ============== END OF LOAD BALANCING =============== 37904.3 SMD 2911300 -16.3186 -4.49637 -23.8356 0 -0 34.9316 PRESSURE: 2911300 -11400.2 -298.371 6.73481 -298.371 -12054.3 -82.352 13.9515 -81.7948 -13608.7 GPRESSURE: 2911300 716.813 -154.332 10.0158 -286.94 133.155 -225.396 18.8562 -76.6652 -1013.65 PRESSAVG: 2911300 737.326 46.8102 119.847 46.8102 482.777 -9.53632 126.615 -11.39 -1104.15 GPRESSAVG: 2911300 728.683 37.6036 119.926 52.7188 481.339 -10.3697 119.269 -12.1165 -1099.92 ENERGY: 2911300 6446.5881 12350.8596 5010.3224 248.4191 -113575.9815 1464.1272 2.2489 0.0000 35392.8901 -52660.5261 310.0905 -88053.4161 -52476.4556 311.3001 -12354.4080 -54.5610 455534.2003 38.6521 36.7003 LDB: ============= START OF LOAD BALANCING ============== 37906.5 LDB: TIME 37906.6 LOAD: AVG 1.5123 MAX 1.55274 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22679 LDB: TIME 37906.6 LOAD: AVG 1.5123 MAX 1.55274 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22679 LDB: ============== END OF LOAD BALANCING =============== 37906.6 SMD 2911400 -16.7441 -3.67725 -23.8712 0 -0 46.9513 PRESSURE: 2911400 -11300 -138.499 73.045 -138.499 -11643.6 210.875 111.246 181.248 -13923.7 GPRESSURE: 2911400 1142.52 -72.7843 -137.731 -102.282 664.831 210.535 -58.9352 262.053 -1173.32 PRESSAVG: 2911400 692.201 16.1364 -53.8265 16.1364 545.298 -5.1026 -41.2904 -11.0693 -1241.55 GPRESSAVG: 2911400 694.38 22.2801 -61.8328 9.08452 545.911 -6.83356 -40.8459 -2.06741 -1238.82 ENERGY: 2911400 6493.4010 12260.1605 5044.0733 255.5775 -113910.0456 1624.1081 1.9103 0.0000 35504.2857 -52726.5291 311.0665 -88230.8148 -52542.6930 312.3653 -12289.0888 211.3445 454714.9195 -1.3498 0.4914 SMD 2911500 -16.0571 -3.97883 -23.8448 0 -0 37.4333 PRESSURE: 2911500 -11499.8 -106.008 -242.029 -106.008 -11718.7 117.064 -224.24 99.5853 -14026.5 GPRESSURE: 2911500 556.54 66.4614 -171.722 -121.296 216.789 299.277 -110.044 90.574 -1611.29 PRESSAVG: 2911500 761.336 89.4863 6.66184 89.4863 513.37 38.7236 27.8274 21.1387 -1269 GPRESSAVG: 2911500 769.585 91.168 11.7322 82.0695 503.244 44.0885 34.4315 19.5283 -1274.71 ENERGY: 2911500 6414.8107 12312.4749 5067.2946 252.4119 -113184.1965 1009.1719 2.4411 0.0000 35430.7098 -52694.8814 310.4218 -88125.5913 -52506.1149 311.1046 -12414.9863 -279.3194 456433.6765 1.9011 -0.6277 SMD 2911600 -15.7821 -4.35561 -23.5129 0 0 -78.2048 PRESSURE: 2911600 -11291.8 228.279 -219.506 228.279 -12002.9 36.0224 -205.167 16.8296 -12738.2 GPRESSURE: 2911600 917.192 109.17 -18.3204 212.521 168.453 -73.7047 -53.1719 129.677 -688.513 PRESSAVG: 2911600 644.003 36.4424 -4.55822 36.4424 429.764 61.4281 12.0594 42.9413 -1134.69 GPRESSAVG: 2911600 644.762 34.2254 -3.69198 52.0444 436.687 66.1507 15.4252 41.2386 -1140.95 ENERGY: 2911600 6413.2608 12184.4450 5091.8309 245.9150 -113532.0567 1420.6972 1.7652 0.0000 35473.8940 -52700.2487 310.8002 -88174.1427 -52516.4426 311.3073 -12010.9702 132.3770 456575.7768 -20.3066 -19.8347 SMD 2911700 -16.1832 -4.12692 -23.3705 0 0 -128.005 PRESSURE: 2911700 -12251.7 229.072 -59.4757 229.072 -11608.2 -25.1317 -41.8345 -50.083 -13212.8 GPRESSURE: 2911700 494.626 67.8212 -159.86 241.169 506.597 22.3952 -149.557 28.4461 -894.058 PRESSAVG: 2911700 646.846 91.6382 0.693722 91.6382 505.479 138.16 15.9158 114.71 -1233.51 GPRESSAVG: 2911700 651.096 83.9242 -15.6512 92.9257 505.775 125.378 6.79332 115.267 -1228.42 ENERGY: 2911700 6468.7356 12360.1834 5027.1183 243.7665 -113372.2914 1089.7009 2.3913 0.0000 35422.4257 -52757.9696 310.3493 -88180.3953 -52563.9548 311.0767 -12357.5681 35.7214 456443.7413 -27.0626 -23.8505 SMD 2911800 -16.2455 -3.70542 -23.3389 0 0 -139.339 PRESSURE: 2911800 -12047.8 -218.043 -190.534 -218.043 -11859.1 172.77 -169.506 150.188 -13957 GPRESSURE: 2911800 372.446 -214.606 -205.618 -29.7608 180.438 110.313 -433.642 6.0411 -1528.46 PRESSAVG: 2911800 675.603 13.1059 -5.40611 13.1059 474.12 166.622 14.1648 142.557 -1162.33 GPRESSAVG: 2911800 670.355 2.15087 1.08845 18.5782 472.317 169.718 21.9882 140.624 -1162.35 ENERGY: 2911800 6472.1871 12521.1899 5018.3210 269.7941 -113391.4739 1259.5423 2.9189 0.0000 35104.5611 -52742.9594 307.5643 -87847.5206 -52554.9204 310.9712 -12621.2818 -325.1913 456191.0468 -4.2039 -6.5589 SMD 2911900 -16.1692 -3.32468 -23.6629 0 0 -27.1407 PRESSURE: 2911900 -11714.7 -253.489 232.954 -253.489 -11468.5 53.5553 251.858 34.763 -13297.6 GPRESSURE: 2911900 639.899 -205.756 60.7547 -187.432 619.364 99.2291 91.7019 -9.38633 -1084.63 PRESSAVG: 2911900 688.397 -27.861 14.4535 -27.861 458.844 77.8398 34.842 58.6134 -1145.03 GPRESSAVG: 2911900 690.514 -13.6573 19.3376 -39.8929 459.225 72.8973 19.1919 65.0869 -1153.21 ENERGY: 2911900 6513.9925 12276.9943 5005.4009 225.9745 -113408.0113 1262.1049 3.4538 0.0000 35326.9628 -52793.1275 309.5129 -88120.0904 -52613.3712 310.5595 -12160.2576 58.2127 456281.4209 0.7382 -1.1563 SMD 2912000 -16.5858 -3.82211 -23.8583 0 -0 40.3958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2912000 -11745.1 214.857 -35.7674 214.857 -11369.5 -144.376 -18.6627 -153.62 -13235.2 GPRESSURE: 2912000 795.222 82.5769 -218.888 82.923 744.851 6.70552 -197.166 55.2565 -661.46 PRESSAVG: 2912000 684.634 -4.95191 -27.3386 -4.95191 471.301 182.347 -10.1041 169.667 -1172.61 GPRESSAVG: 2912000 680.856 -11.2671 -33.6885 -7.0001 473.139 193.245 15.3651 174.811 -1165.6 TIMING: 2912000 CPU: 37915, 0.0229594/step Wall: 37915, 0.0229594/step, 27.7234 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2912000 6450.4351 12313.7858 5033.8584 239.3484 -113687.2147 1600.6882 2.4346 0.0000 35375.8884 -52670.7760 309.9415 -88046.6643 -52483.2717 309.4360 -12116.5974 292.8709 455293.4939 -5.5587 -3.8675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2912000 WRITING COORDINATES TO DCD FILE AT STEP 2912000 WRITING COORDINATES TO RESTART FILE AT STEP 2912000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2912000 FINISHED WRITING RESTART VELOCITIES SMD 2912100 -16.5431 -4.52854 -23.9636 0 -0 76.6324 PRESSURE: 2912100 -11728.3 134.445 -412.267 134.445 -12285.4 443.178 -395.737 430.661 -13528.9 GPRESSURE: 2912100 455.515 181.536 -400.271 12.1119 176.035 376.562 -362.887 103.577 -1235.1 PRESSAVG: 2912100 782.014 25.7182 -35.1626 25.7182 424.206 96.6433 -17.6684 89.351 -1186.23 GPRESSAVG: 2912100 781.986 32.8437 -34.4506 18.8338 418.391 93.8199 -20.0035 75.8931 -1191.05 ENERGY: 2912100 6477.5328 12351.5755 5029.7972 236.6652 -113199.9885 1145.5615 2.3586 0.0000 35304.8458 -52651.6519 309.3191 -87956.4977 -52472.7321 311.2418 -12514.2041 -201.1841 456532.9254 6.6642 3.1105 SMD 2912200 -16.5578 -4.22933 -23.5491 0 0 -67.7191 PRESSURE: 2912200 -10302.3 -139.222 -305.823 -139.222 -11707.1 411.176 -284.045 398.355 -12651 GPRESSURE: 2912200 1589.44 206.68 -199.454 -136.723 682.866 162.404 -259.381 127.711 -786.903 PRESSAVG: 2912200 722.758 39.9489 -89.9636 39.9489 297.242 221.612 -70.6334 209.297 -1033.15 GPRESSAVG: 2912200 723.486 37.9469 -83.4064 49.6489 296.179 223.401 -83.586 209.237 -1045.16 ENERGY: 2912200 6409.6085 12202.7260 5166.0483 223.1641 -113670.1958 1497.6364 2.5907 0.0000 35474.1832 -52694.2385 310.8027 -88168.4218 -52509.8854 310.6934 -11553.4605 495.1349 456773.2845 -4.3845 -8.4999 SMD 2912300 -16.5435 -3.78672 -23.4178 0 0 -113.661 PRESSURE: 2912300 -11455.8 -479.741 -274.608 -479.741 -11428 596.612 -258.072 592.635 -13288.4 GPRESSURE: 2912300 888.123 -292.287 -110.457 -445.665 501.498 476.845 -278.468 297.577 -1139.39 PRESSAVG: 2912300 835.353 -92.1365 -140.255 -92.1365 363.183 126.633 -117.981 119.589 -1273.49 GPRESSAVG: 2912300 830.793 -86.829 -132.667 -101.49 362.404 120.991 -119.502 117.224 -1269.11 ENERGY: 2912300 6425.8460 12332.2507 5019.8037 245.2670 -113511.6449 1475.6325 2.1572 0.0000 35287.8238 -52722.8641 309.1700 -88010.6879 -52539.3023 310.8584 -12057.3976 83.4109 456077.9315 -24.9862 -25.3048 SMD 2912400 -16.7764 -3.83024 -23.776 0 -0 10.4243 PRESSURE: 2912400 -11462.4 297.214 -296.882 297.214 -11666.6 311.476 -277.088 296.528 -13838.3 GPRESSURE: 2912400 585.339 254.605 -151.761 152.244 332.968 102.939 -197.444 207.636 -1508.43 PRESSAVG: 2912400 727.186 -38.1315 -37.3291 -38.1315 438.575 173.444 -11.1761 156.693 -1208.62 GPRESSAVG: 2912400 727.919 -37.3492 -38.3006 -25.7523 441.612 171.221 -7.9184 173.39 -1195.84 ENERGY: 2912400 6437.4731 12321.2119 5042.7988 258.4869 -113307.0205 1284.6535 2.9279 0.0000 35202.9461 -52756.5224 308.4263 -87959.4685 -52568.9008 310.2591 -12322.4207 -196.7079 456381.2049 -14.2849 -8.7699 SMD 2912500 -16.622 -4.10609 -23.5881 0 0 -55.1997 PRESSURE: 2912500 -11541.8 36.9044 -155.252 36.9044 -11640.4 270.689 -145.528 271.624 -13161.2 GPRESSURE: 2912500 434.099 47.5822 -93.5232 71.6179 569.802 213.848 -120.035 64.2547 -1082.99 PRESSAVG: 2912500 675.021 3.05352 -89.0903 3.05352 384.27 218.889 -64.7998 203.822 -1009.49 GPRESSAVG: 2912500 678.259 -6.06164 -91.7922 7.84091 391.094 224.495 -65.1968 198.006 -1020.48 ENERGY: 2912500 6418.1854 12393.9533 5035.5788 236.8248 -113635.1921 1256.8502 3.0818 0.0000 35470.9322 -52819.7856 310.7742 -88290.7178 -52629.4591 310.2396 -12114.4644 -26.3634 456938.2102 16.5993 16.2922 SMD 2912600 -16.7568 -4.44231 -23.4608 0 0 -99.7546 PRESSURE: 2912600 -11782.2 -110.157 -9.93115 -110.157 -11914.1 5.86053 0.700662 20.6261 -13367.3 GPRESSURE: 2912600 612.824 -96.9425 -190.484 -100.966 509.226 -38.6529 16.8852 105.667 -1178 PRESSAVG: 2912600 497.236 -32.9273 -143.892 -32.9273 438.759 117.116 -133.186 125.322 -1006.38 GPRESSAVG: 2912600 504.725 -27.3071 -153.763 -43.5518 437.703 113.255 -127.441 129.144 -996.153 ENERGY: 2912600 6437.1997 12310.8022 5100.5188 261.8679 -113529.7294 1322.0801 2.6812 0.0000 35246.8494 -52847.7302 308.8110 -88094.5797 -52655.7721 310.6551 -12354.5316 -18.6510 456295.3238 -23.4615 -17.9084 SMD 2912700 -17.1522 -4.81942 -23.4507 0 0 -103.639 PRESSURE: 2912700 -11484.7 149.701 -318.485 149.701 -11595.6 -191.328 -310.203 -182.109 -13563.4 GPRESSURE: 2912700 512.158 132.08 -206.284 261.35 609.435 -133.872 -9.86307 -175.33 -1551.29 PRESSAVG: 2912700 584.399 -76.6305 -187.526 -76.6305 578.455 73.7135 -179.642 87.4932 -1135.89 GPRESSAVG: 2912700 569.807 -75.1182 -178.694 -64.3796 581.082 80.2137 -187.194 81.4338 -1134.52 ENERGY: 2912700 6491.8586 12344.1139 5077.2371 263.4370 -113287.4988 1126.4955 2.6220 0.0000 35219.7369 -52761.9978 308.5734 -87981.7346 -52576.1031 309.6022 -12214.5649 -143.2313 455959.5465 8.9895 5.4577 SMD 2912800 -17.1723 -4.55972 -23.3758 0 0 -129.992 PRESSURE: 2912800 -11866.7 42.8852 -434.232 42.8852 -11621 -290.939 -426.497 -295.477 -12948.2 GPRESSURE: 2912800 748.468 140.933 -244.812 64.7692 605.35 -111.581 -206.217 -95.7884 -797.926 PRESSAVG: 2912800 560.249 -45.4595 -121.386 -45.4595 395.945 108.961 -111.518 113.205 -967.869 GPRESSAVG: 2912800 567.402 -46.9085 -118.221 -54.2837 391.638 111.366 -111.87 119.005 -973.276 ENERGY: 2912800 6415.3735 12217.4467 5085.9846 248.4997 -113671.5677 1264.7560 2.2012 0.0000 35591.5380 -52845.7678 311.8309 -88437.3058 -52657.0599 310.3903 -12145.3025 185.2974 454976.7977 -3.8916 -4.7452 SMD 2912900 -16.6886 -3.7616 -23.2341 0 0 -179.578 PRESSURE: 2912900 -11930.7 102.474 -365.554 102.474 -11727.3 -56.9906 -348.466 -67.2496 -13284.6 GPRESSURE: 2912900 680.992 158.162 -169.892 115.658 277.872 49.9883 28.2126 -22.0583 -1114.93 PRESSAVG: 2912900 695.353 86.9904 -23.9017 86.9904 365.38 61.7597 -10.6394 50.021 -1007.05 GPRESSAVG: 2912900 699.166 88.335 -26.947 80.7174 364.475 55.6938 -11.4178 47.4254 -1011.12 ENERGY: 2912900 6401.3220 12371.8515 5078.9710 246.3085 -113224.5889 1120.5150 2.7046 0.0000 35221.2466 -52781.6696 308.5867 -88002.9162 -52590.4518 310.0058 -12314.1967 -52.0218 455747.4762 17.8951 17.5085 SMD 2913000 -16.8445 -3.90142 -23.512 0 0 -83.3856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2913000 -11395.4 18.4114 -232.961 18.4114 -11340 9.60044 -211.421 1.85985 -13072.5 GPRESSURE: 2913000 1070.15 265.517 -76.7473 97.6632 798.21 52.093 118.915 206.484 -641.389 PRESSAVG: 2913000 656.402 32.4264 -94.9104 32.4264 323.896 38.7975 -73.8939 28.9341 -964.662 GPRESSAVG: 2913000 648.135 34.718 -92.1229 35.0931 331.879 38.1959 -65.2274 24.2429 -964.9 TIMING: 2913000 CPU: 37938.1, 0.0231316/step Wall: 37938.1, 0.0231316/step, 27.9249 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2913000 6312.0828 12360.2030 4989.1587 242.4202 -113482.7541 1473.5580 1.7018 0.0000 35365.9796 -52737.6500 309.8547 -88103.6296 -52555.6889 310.1571 -11935.9517 408.9912 455460.6667 5.2118 5.0377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2913000 WRITING COORDINATES TO DCD FILE AT STEP 2913000 WRITING COORDINATES TO RESTART FILE AT STEP 2913000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2913000 FINISHED WRITING RESTART VELOCITIES SMD 2913100 -16.8019 -3.87324 -23.3859 0 0 -127.517 PRESSURE: 2913100 -11427.3 -188.917 38.6966 -188.917 -11558 174.404 53.3242 165.026 -13325.2 GPRESSURE: 2913100 896.953 -190.431 208.151 -176.362 692.698 258.23 115.576 192.882 -933.346 PRESSAVG: 2913100 678.352 111.185 -22.2217 111.185 426.876 120.043 -2.24823 109.315 -1158.18 GPRESSAVG: 2913100 678.781 110.518 -28.4553 114.611 415.397 122.942 -9.51167 117.658 -1153.78 ENERGY: 2913100 6408.2512 12295.7507 5057.9187 249.8236 -113485.9111 1326.5499 0.5870 0.0000 35354.6842 -52792.3458 309.7558 -88147.0300 -52606.7854 309.5297 -12103.5011 218.7686 455663.6822 -17.6498 -19.8663 SMD 2913200 -16.6437 -4.05639 -23.4949 0 0 -89.9955 PRESSURE: 2913200 -12291.3 241.105 -34.99 241.105 -11618.7 355.509 -29.8838 350.583 -13145.2 GPRESSURE: 2913200 36.2602 151.653 1.69314 14.6568 538.313 248.393 -133.012 350.905 -986.829 PRESSAVG: 2913200 556.958 119.276 -45.2244 119.276 463.534 192.789 -31.1683 179.796 -995.338 GPRESSAVG: 2913200 555.663 110.288 -47.3704 116.314 471.829 183.24 -31.9618 182.477 -997.59 ENERGY: 2913200 6411.5584 12298.0997 5066.2480 275.2224 -113304.3351 1124.2631 1.1042 0.0000 35317.2903 -52810.5491 309.4281 -88127.8393 -52624.0668 309.9506 -12351.7194 -137.4187 456217.8457 8.3849 9.9674 SMD 2913300 -16.7343 -4.06458 -23.7656 0 -0 3.66722 PRESSURE: 2913300 -11280 -21.8559 -284.554 -21.8559 -11597 590.545 -287.816 599.92 -12888.7 GPRESSURE: 2913300 694.911 -131.646 1.16265 -55.4496 335.364 447.16 -95.5458 428.12 -831.719 PRESSAVG: 2913300 682.166 34.8336 71.0996 34.8336 385.255 182.052 71.7267 182.463 -1068.2 GPRESSAVG: 2913300 683.992 31.8015 89.3435 36.0004 387.875 189.527 63.3884 175.556 -1072.46 ENERGY: 2913300 6460.2633 12203.7364 5019.6750 239.9662 -113152.4541 1261.6035 1.3877 0.0000 35258.2309 -52707.5912 308.9107 -87965.8221 -52523.9472 310.3410 -11921.9216 66.1853 456264.0842 -0.2609 -0.1973 SMD 2913400 -16.8154 -4.33257 -23.4867 0 0 -93.5539 PRESSURE: 2913400 -10768.9 -262.495 -184.16 -262.495 -11907 -183.863 -184.483 -150.444 -13023.1 GPRESSURE: 2913400 956.372 -221.721 -64.606 -330.105 274.702 -107.901 -207.073 -52.6564 -777.049 PRESSAVG: 2913400 728.15 -15.9998 -30.2657 -15.9998 289.209 37.2311 -30.7557 59.9783 -1003.44 GPRESSAVG: 2913400 725.129 -11.4288 -43.4087 -17.2375 288.377 42.0832 -18.8035 58.5131 -999.518 ENERGY: 2913400 6345.7575 12410.4977 4997.7981 250.6754 -113466.7107 1361.6149 3.8775 0.0000 35452.2828 -52644.2067 310.6109 -88096.4895 -52452.6561 310.1260 -11899.6471 151.3415 455024.9336 4.6399 4.6625 SMD 2913500 -17.0813 -4.62601 -23.7593 0 -0 0.794552 PRESSURE: 2913500 -11105.5 -42.1372 -111.867 -42.1372 -11834.3 -185.663 -102.579 -158.728 -12942.3 GPRESSURE: 2913500 859.588 -37.4355 122.226 -26.3972 589.93 -20.4694 16.5818 -220.983 -889.443 PRESSAVG: 2913500 758.694 -35.0885 -8.88257 -35.0885 458.746 -14.1242 -3.86172 16.8048 -1113.85 GPRESSAVG: 2913500 763.366 -42.6023 -9.09328 -21.8968 458.734 -12.2084 -3.43483 23.4376 -1112.99 ENERGY: 2913500 6418.4319 12196.7380 5040.6813 259.8154 -113194.5029 1188.4502 4.4401 0.0000 35436.7367 -52649.2094 310.4746 -88085.9461 -52460.5702 310.7129 -11960.6984 186.6920 455885.3261 34.5301 36.3711 SMD 2913600 -16.8501 -4.71961 -23.8677 0 -0 38.0944 PRESSURE: 2913600 -11426.8 -178.144 -409.802 -178.144 -11745.2 71.5969 -408.309 88.6123 -12710.3 GPRESSURE: 2913600 670.788 103.037 -129.148 -205.895 339.69 253.666 -5.3345 316.158 -883.427 PRESSAVG: 2913600 846.846 -89.488 52.9593 -89.488 310.576 76.3503 57.261 99.8894 -1187.04 GPRESSAVG: 2913600 845.96 -86.0245 55.1705 -85.3003 306.378 81.4596 50.8087 93.113 -1189.37 ENERGY: 2913600 6355.0739 12277.7713 5028.8903 232.5508 -113310.6412 1417.6707 2.6527 0.0000 35296.7850 -52699.2465 309.2485 -87996.0315 -52513.2161 310.4334 -11960.7764 42.3504 455399.7816 -9.8712 -12.3433 SMD 2913700 -16.5385 -4.40214 -23.5338 0 0 -78.2395 PRESSURE: 2913700 -11230.7 141.713 -401.493 141.713 -11975.9 59.3545 -394.836 68.6355 -13657.5 GPRESSURE: 2913700 1214.69 4.0873 -156.102 59.7074 467.83 252.614 -311.411 101.478 -1016.58 PRESSAVG: 2913700 765.96 -60.8416 -66.3679 -60.8416 419.717 30.1517 -60.7076 44.1862 -1158.94 GPRESSAVG: 2913700 762.63 -56.5554 -67.0373 -67.7062 417.075 30.5199 -54.4877 56.49 -1149.13 ENERGY: 2913700 6499.1950 12314.0438 5056.5089 244.6056 -113273.9678 1171.0445 1.9134 0.0000 35255.4639 -52731.1926 308.8864 -87986.6565 -52538.0904 310.4789 -12288.0255 221.9814 455392.9004 8.9126 10.1909 SMD 2913800 -16.8123 -4.52299 -23.2648 0 0 -172.032 PRESSURE: 2913800 -11574.6 0.606678 135.314 0.606678 -11345.1 -103.296 144.099 -95.9107 -13869.8 GPRESSURE: 2913800 859.635 28.1073 151.059 -101.477 1097.07 -19.3684 89.0323 127.935 -1222.61 PRESSAVG: 2913800 793.47 -58.1872 -93.5305 -58.1872 462.598 38.0762 -85.6122 43.7033 -1272.88 GPRESSAVG: 2913800 806.755 -54.1873 -92.3978 -64.9053 453.987 28.2707 -89.7293 35.1981 -1261.08 ENERGY: 2913800 6551.6669 12360.9968 5083.5344 238.5016 -113625.1081 1347.6285 2.1421 0.0000 35225.8931 -52814.7449 308.6274 -88040.6380 -52628.9974 310.0789 -12263.1737 244.6968 455172.3432 -5.6044 -0.1115 SMD 2913900 -16.6693 -4.77866 -23.3556 0 0 -140.847 PRESSURE: 2913900 -12325.6 97.7657 -138.271 97.7657 -11778.8 34.6054 -135.361 42.0598 -13570 GPRESSURE: 2913900 45.3566 273.418 -198.834 -22.1243 584.152 173.317 -101.599 165.617 -1306.28 PRESSAVG: 2913900 679.57 -54.8204 33.7498 -54.8204 600.896 88.8608 38.7576 95.7946 -1205.98 GPRESSAVG: 2913900 662.3 -48.2266 28.1356 -57.1501 599.356 85.9945 49.4095 85.5642 -1222.72 ENERGY: 2913900 6468.8697 12426.6243 5042.3347 247.6429 -113262.3018 1081.6901 0.7694 0.0000 35201.6384 -52792.7323 308.4149 -87994.3707 -52606.8947 310.5922 -12558.1479 -225.5894 456585.1671 24.8279 12.9790 SMD 2914000 -16.6102 -4.76203 -23.4974 0 0 -91.9081 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2914000 -11672.4 -246.073 -204.239 -246.073 -11194.1 148.643 -211.525 155.736 -13769.8 GPRESSURE: 2914000 916.606 41.5499 -74.892 -38.1001 721.168 232.467 71.6868 250.762 -1408.61 PRESSAVG: 2914000 604.062 -33.0945 -9.93715 -33.0945 532.616 57.1058 -13.5465 67.4762 -1166.81 GPRESSAVG: 2914000 606.092 -41.6579 -14.2202 -20.0882 540.647 55.1232 -17.0402 68.9357 -1169.69 TIMING: 2914000 CPU: 37961.2, 0.0230233/step Wall: 37961.2, 0.0230233/step, 27.7879 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2914000 6428.4888 12184.6659 5073.3763 279.4424 -113075.6236 1222.6619 0.9608 0.0000 35132.7953 -52753.2323 307.8117 -87886.0276 -52565.0078 310.5294 -12212.0726 76.3868 457744.7318 -10.0425 -7.6512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2914000 WRITING COORDINATES TO DCD FILE AT STEP 2914000 WRITING COORDINATES TO RESTART FILE AT STEP 2914000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2914000 FINISHED WRITING RESTART VELOCITIES SMD 2914100 -16.237 -4.05769 -23.8997 0 -0 47.5021 PRESSURE: 2914100 -11272.9 -333.376 9.54761 -333.376 -11800.9 -188.025 2.58553 -184.163 -13061.1 GPRESSURE: 2914100 911.416 84.6479 114.641 -257.86 104.164 -167.386 248.795 35.0101 -1121.28 PRESSAVG: 2914100 614.862 -63.544 -25.4837 -63.544 461.833 65.9597 -32.4919 71.0397 -1138.8 GPRESSAVG: 2914100 627.872 -61.0563 -25.4675 -70.1895 456.73 71.7695 -31.4056 80.0927 -1141.27 ENERGY: 2914100 6376.0441 12329.3795 5040.9260 238.4814 -113435.6749 1176.8856 0.6966 0.0000 35473.7076 -52799.5542 310.7986 -88273.2617 -52608.1469 309.8727 -12044.9572 -35.2323 456645.5091 -20.7001 -18.8904 SMD 2914200 -16.7081 -4.22646 -24.1331 0 -0 128.216 PRESSURE: 2914200 -11085.5 -257.393 -111.59 -257.393 -11277 514.624 -114.312 529.209 -12736.5 GPRESSURE: 2914200 931.456 -9.76302 6.23321 -167.358 541.776 186.114 184.469 251.519 -647.752 PRESSAVG: 2914200 630.356 -175.818 -22.9356 -175.818 477.061 78.3181 -27.0514 89.8258 -1123.41 GPRESSAVG: 2914200 622.997 -172.891 -12.9332 -180.157 481.157 75.6968 -27.7871 85.0422 -1129.77 ENERGY: 2914200 6365.5262 12202.2520 5018.7294 244.8494 -113313.3532 1248.5148 1.1387 0.0000 35371.0328 -52861.3099 309.8990 -88232.3428 -52677.5723 310.2697 -11699.6666 275.1601 456171.7241 -5.3319 -8.5372 SMD 2914300 -16.7394 -3.8268 -23.8173 0 -0 18.1515 PRESSURE: 2914300 -11346.1 125.041 89.5243 125.041 -11227.2 343.012 82.7216 349.924 -13510.3 GPRESSURE: 2914300 790.298 262.41 153.162 236.366 482.962 185.367 147.867 430.993 -1152.34 PRESSAVG: 2914300 751.816 -5.78828 17.5713 -5.78828 410.541 102.679 11.1945 113.972 -1097 GPRESSAVG: 2914300 750.321 -5.70602 4.15716 -11.5288 413.276 108.999 6.70352 112.417 -1089.4 ENERGY: 2914300 6474.2984 12336.8905 4908.3054 248.5173 -113292.7381 1211.7060 1.3681 0.0000 35182.5711 -52929.0814 308.2478 -88111.6525 -52744.7788 309.4889 -12027.8547 40.3051 456334.4029 21.7852 24.7316 SMD 2914400 -16.4937 -4.28221 -23.7372 0 0 -9.9979 PRESSURE: 2914400 -11456.7 -109.549 210.546 -109.549 -11354.7 280.308 206.291 299.482 -13012.9 GPRESSURE: 2914400 725.137 125.523 323.336 -71.7238 352.44 68.8068 245.73 230.02 -997.305 PRESSAVG: 2914400 705.447 -30.4829 19.6896 -30.4829 368.986 -65.63 15.8927 -52.5391 -1014.75 GPRESSAVG: 2914400 711.723 -40.036 30.6304 -19.8174 364.55 -63.6697 13.6675 -37.5164 -1011.76 ENERGY: 2914400 6464.2821 12288.4907 5060.7291 231.6065 -113280.0252 1153.7066 2.0635 0.0000 35003.6640 -53075.4827 306.6803 -88079.1467 -52892.8741 309.6337 -11941.4291 26.7573 456580.3580 19.8951 21.5059 SMD 2914500 -16.2173 -4.22185 -23.7962 0 -0 10.137 PRESSURE: 2914500 -12199.1 415.856 161.116 415.856 -12108.9 579.305 165.404 599.497 -13448 GPRESSURE: 2914500 128.851 312.063 233.671 200.269 295.665 320.573 155.674 355.031 -1475.55 PRESSAVG: 2914500 616.123 53.0513 72.5492 53.0513 399.27 0.331837 73.4865 20.2704 -1008.65 GPRESSAVG: 2914500 618.59 45.7986 71.0301 56.9349 407.395 3.55362 71.771 6.21325 -1013.34 ENERGY: 2914500 6437.9986 12245.3635 4999.6387 291.4501 -113293.8304 1093.5331 1.6171 0.0000 35129.0813 -53095.1480 307.7792 -88224.2292 -52905.6021 309.0536 -12585.3591 -350.3448 456607.6038 2.2475 4.2159 SMD 2914600 -16.6923 -4.25998 -23.7634 0 0 -1.61326 PRESSURE: 2914600 -12245.7 147.977 7.67995 147.977 -12059.2 24.6416 -0.515317 44.1172 -14352.8 GPRESSURE: 2914600 147.124 172.648 73.5936 142.137 85.3344 35.5677 218.992 -13.9903 -1849.23 PRESSAVG: 2914600 747.949 -2.62652 48.7943 -2.62652 420.924 105.748 44.6683 124.339 -1216.92 GPRESSAVG: 2914600 742.375 11.9859 49.3943 -9.99023 416.273 103.968 36.3796 130.229 -1200.48 ENERGY: 2914600 6462.0989 12238.2728 4940.1188 249.9306 -113192.5125 1140.6746 1.3470 0.0000 35064.0436 -53096.0261 307.2093 -88160.0697 -52912.9582 308.2589 -12885.9048 -538.9250 457636.5761 -16.0169 -13.9449 SMD 2914700 -16.7809 -4.37045 -23.6053 0 0 -56.8613 PRESSURE: 2914700 -11765.8 607.934 135.397 607.934 -12035.6 125.501 127.18 131.176 -13710.2 GPRESSURE: 2914700 501.635 257.385 -20.1544 340.082 96.825 188.19 73.6701 366.46 -1234.71 PRESSAVG: 2914700 691.131 109.288 51.3494 109.288 442.719 70.7485 42.009 78.812 -1230.27 GPRESSAVG: 2914700 687.324 101.072 43.4706 104.118 437.209 62.78 50.9411 71.4821 -1236.17 ENERGY: 2914700 6433.2186 12126.4883 5005.7133 257.2165 -113520.7313 1396.6276 1.2724 0.0000 35218.9571 -53081.2375 308.5666 -88300.1945 -52900.0722 308.9046 -12503.8360 -212.0845 456397.3604 -32.1386 -37.2138 SMD 2914800 -16.7306 -3.86279 -23.8921 0 -0 42.4261 PRESSURE: 2914800 -10926.6 40.6037 87.915 40.6037 -12051 -344.4 84.5378 -338.653 -12482.5 GPRESSURE: 2914800 1487.33 10.0608 -36.6226 -88.4377 682.864 -113.087 -165.694 -133.268 -570.997 PRESSAVG: 2914800 678.317 152.707 -44.5939 152.707 412.494 -17.9272 -48.9829 -10.3862 -1151.91 GPRESSAVG: 2914800 679.543 161.915 -35.8534 147.891 421.241 -9.63686 -54.076 -8.83169 -1160.99 ENERGY: 2914800 6354.8837 12240.6002 4972.0979 256.9452 -113498.7695 1516.2453 0.9202 0.0000 35056.1909 -53100.8859 307.1405 -88157.0768 -52920.8433 309.4239 -11820.0147 533.0644 456459.6792 -20.3649 -20.0695 SMD 2914900 -16.7238 -3.9617 -23.9366 0 -0 57.5159 PRESSURE: 2914900 -11626.2 -161.772 -286.548 -161.772 -11124.4 -65.1271 -289.877 -54.6017 -12891.5 GPRESSURE: 2914900 662.492 -227.554 -199.313 -84.934 1116.22 -61.701 -106.865 -55.6948 -788.227 PRESSAVG: 2914900 670.893 -14.1255 -34.9501 -14.1255 414.88 -12.3364 -37.3441 -5.41972 -1138.74 GPRESSAVG: 2914900 671.654 -23.1175 -36.9515 -6.55478 415.771 -32.634 -19.0765 4.38249 -1139.95 ENERGY: 2914900 6348.3227 12213.5802 5039.4464 239.4876 -113841.0128 1488.1436 2.1660 0.0000 35431.5295 -53078.3367 310.4290 -88509.8662 -52886.2178 309.0249 -11880.7096 330.1600 455461.1159 -17.6549 -17.5099 SMD 2915000 -17.0068 -4.10713 -24.2079 0 -0 151.415 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2915000 -11750.6 189.647 -194.027 189.647 -12009.9 303.005 -176.56 300.282 -13254.3 GPRESSURE: 2915000 325.034 50.0524 -71.5831 -38.8581 -123.809 42.2827 -125.939 20.9221 -1410.87 PRESSAVG: 2915000 615.275 -15.0094 -19.8822 -15.0094 492.899 -39.6269 -20.5052 -31.8548 -1098.95 GPRESSAVG: 2915000 613.099 -15.2197 -22.0769 -5.71789 479.959 -30.3626 -20.3515 -37.1368 -1090.37 TIMING: 2915000 CPU: 37984.2, 0.0230841/step Wall: 37984.2, 0.0230841/step, 27.8549 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2915000 6356.3260 12183.6953 5028.1634 243.4280 -113702.1378 1393.6757 2.7154 0.0000 35487.3807 -53006.7533 310.9184 -88494.1340 -52817.3088 309.9483 -12338.2607 -403.2138 457649.2675 3.0736 0.8962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2915000 WRITING COORDINATES TO DCD FILE AT STEP 2915000 WRITING COORDINATES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART VELOCITIES SMD 2915100 -16.7539 -4.83583 -24.0336 0 -0 90.5283 PRESSURE: 2915100 -11876.3 -78.1567 58.7647 -78.1567 -11936 -113.695 61.9727 -105.365 -13426.3 GPRESSURE: 2915100 166.018 -161.073 112.044 14.4005 216.53 -316.755 182.794 -259.252 -1162.01 PRESSAVG: 2915100 700.312 -54.3919 41.3335 -54.3919 490.006 -13.0876 43.3568 -4.88537 -1109.02 GPRESSAVG: 2915100 699.423 -47.8422 36.5391 -73.6991 501.228 -7.5521 32.6788 -8.50092 -1108.81 ENERGY: 2915100 6348.5309 12241.5018 5025.4135 235.8730 -113435.3462 1221.2005 2.7326 0.0000 35370.7626 -52989.3314 309.8966 -88360.0940 -52804.1009 309.5492 -12412.8659 -259.8208 457377.2442 27.0997 30.6138 SMD 2915200 -16.6601 -5.0595 -23.605 0 0 -58.7167 PRESSURE: 2915200 -11615.6 -81.0819 -157.422 -81.0819 -11136.9 136.621 -151.932 141.806 -12986.7 GPRESSURE: 2915200 786.872 -157.999 125.782 -75.7269 759.999 172.972 91.4261 112.208 -490.782 PRESSAVG: 2915200 607.667 -15.9901 23.4604 -15.9901 466.456 -24.9313 29.577 -13.0771 -1144.87 GPRESSAVG: 2915200 610.886 -18.2528 36.6815 -7.89256 472.29 -30.7638 36.5613 -10.7049 -1140.55 ENERGY: 2915200 6372.8398 12258.1285 5039.6760 238.0395 -113569.6275 1554.7435 2.1790 0.0000 35059.9583 -53044.0629 307.1735 -88104.0212 -52858.6119 309.3839 -11913.0729 352.0297 455567.5940 -23.5820 -19.1249 LDB: ============= START OF LOAD BALANCING ============== 37996.4 LDB: ============== END OF LOAD BALANCING =============== 37996.4 SMD 2915300 -16.2541 -5.05443 -23.9742 0 -0 69.1972 PRESSURE: 2915300 -11753.3 129.767 -129.943 129.767 -11857.9 -42.4658 -124.217 -33.1927 -14191.2 GPRESSURE: 2915300 471.526 -15.2004 93.7039 192.115 221.77 113.901 2.90656 151.485 -1706.68 PRESSAVG: 2915300 699.383 -41.0858 -103.444 -41.0858 528.509 50.8527 -97.8424 58.8247 -1215.08 GPRESSAVG: 2915300 694.875 -41.7807 -98.9003 -32.2031 519.602 52.7943 -106.672 64.5329 -1219.96 ENERGY: 2915300 6447.6391 12235.4714 5028.0909 248.7116 -113383.2282 1138.9197 1.1947 0.0000 35169.1491 -53114.0516 308.1302 -88283.2007 -52920.4700 308.6275 -12600.8253 -337.7929 456642.2161 4.2702 -1.8275 LDB: ============= START OF LOAD BALANCING ============== 37998.7 LDB: TIME 37998.7 LOAD: AVG 1.49993 MAX 1.5358 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21827 LDB: TIME 37998.7 LOAD: AVG 1.49993 MAX 1.5358 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21827 LDB: ============== END OF LOAD BALANCING =============== 37998.7 SMD 2915400 -16.5687 -4.6642 -24.2766 0 -0 173.893 PRESSURE: 2915400 -11288.3 -201.302 -316.651 -201.302 -11710.2 104.394 -320.165 110.964 -12932.8 GPRESSURE: 2915400 781.984 -213.332 -77.9437 -223.682 391.403 58.9353 -266.307 57.2066 -834.196 PRESSAVG: 2915400 668.125 -12.382 -40.8774 -12.382 445.346 -3.1207 -39.1083 3.36001 -1123.26 GPRESSAVG: 2915400 665.728 -13.4641 -48.3872 -20.9524 453.494 4.36121 -45.5226 -4.97911 -1121.88 ENERGY: 2915400 6494.0457 12318.7177 4996.5275 240.6584 -113545.9831 1299.9821 0.9718 0.0000 34942.4411 -53252.6388 306.1439 -88195.0799 -53073.7292 308.3214 -11977.0920 113.0640 456708.8339 -3.2618 -0.8847 SMD 2915500 -16.5785 -4.63975 -24.0608 0 -0 98.5983 PRESSURE: 2915500 -11057.3 -25.3179 -264.075 -25.3179 -11403.5 -269.793 -265.587 -269.553 -13462.2 GPRESSURE: 2915500 844.777 -70.506 -40.4287 -39.9966 552.596 -247.776 -82.5616 -227.931 -1202.72 PRESSAVG: 2915500 682.513 -70.3802 -64.0966 -70.3802 448.379 -35.1039 -68.2214 -32.285 -1140.2 GPRESSAVG: 2915500 683.642 -61.7595 -68.7707 -73.3741 445.331 -40.4377 -53.0709 -29.898 -1146.02 ENERGY: 2915500 6426.3923 12159.8917 4970.2029 249.6650 -113536.1655 1258.2486 0.3648 0.0000 35288.9012 -53182.4990 309.1794 -88471.4002 -52999.2206 308.7125 -11974.2927 64.8845 456296.2344 -3.1019 -5.6809 SMD 2915600 -16.6087 -4.80698 -23.9775 0 -0 69.3009 PRESSURE: 2915600 -11422 -141.598 71.0808 -141.598 -11777.9 120.851 72.665 125.709 -12648.4 GPRESSURE: 2915600 641.617 -178.651 174.539 -119.922 504 83.2155 -93.3106 -18.6907 -779.562 PRESSAVG: 2915600 598.46 -10.7343 -58.8194 -10.7343 430.103 -56.3092 -59.6937 -54.331 -992.318 GPRESSAVG: 2915600 602.927 -22.6588 -63.7772 -7.21427 428.707 -48.0812 -54.1765 -56.4925 -993.47 ENERGY: 2915600 6474.9361 12223.8602 5059.8836 228.4532 -113446.1735 1257.4461 0.9939 0.0000 35066.5983 -53134.0021 307.2317 -88200.6004 -52955.1376 307.9115 -11949.4512 122.0185 456956.7156 12.0813 12.7213 SMD 2915700 -16.5565 -5.03089 -23.8985 0 -0 41.5142 PRESSURE: 2915700 -11393.7 -46.6781 -15.4344 -46.6781 -12045.7 231.497 -17.4535 238.68 -13169.9 GPRESSURE: 2915700 670.419 -111.15 -79.5992 -8.61913 247.444 248.848 96.0068 30.017 -1297.1 PRESSAVG: 2915700 573.61 -66.4072 33.0232 -66.4072 367.413 47.1086 33.3053 52.265 -963.017 GPRESSAVG: 2915700 577.017 -61.3243 36.0643 -63.3316 372.388 42.2877 19.3347 54.9517 -962.706 ENERGY: 2915700 6448.7023 12194.0725 5049.0804 248.9963 -113206.2478 974.2390 0.8974 0.0000 35211.2226 -53079.0373 308.4988 -88290.2599 -52890.0632 308.7702 -12203.1310 -126.4138 456909.3265 -7.3314 -4.4337 SMD 2915800 -16.1643 -4.61379 -23.8939 0 -0 39.5758 PRESSURE: 2915800 -12063 87.724 -32.1236 87.724 -11952.2 -119.208 -32.7874 -114.761 -13630.8 GPRESSURE: 2915800 203.437 -9.92536 -158.113 -87.305 435.711 -29.6289 -72.04 -68.7183 -1526.17 PRESSAVG: 2915800 647.308 43.8155 -16.7535 43.8155 415.548 52.0136 -17.8972 56.8356 -1059.67 GPRESSAVG: 2915800 649.744 48.4065 -6.31786 43.9375 414.653 50.101 -18.9475 55.1383 -1056.02 ENERGY: 2915800 6451.3091 12195.0928 4967.4818 249.9937 -113737.2916 1310.1166 2.0645 0.0000 35374.2282 -53187.0048 309.9270 -88561.2330 -53000.8450 309.9458 -12548.6456 -295.6737 456349.3720 1.0637 2.7920 SMD 2915900 -16.6104 -4.28345 -23.9294 0 -0 51.5586 PRESSURE: 2915900 -11651.2 126.06 252.031 126.06 -12643.2 67.8834 252.338 72.1006 -13273 GPRESSURE: 2915900 767.425 -91.2299 363.607 166.134 117.16 91.641 243.869 111.303 -876.261 PRESSAVG: 2915900 623.612 0.913085 13.1115 0.913085 320.917 59.9397 11.7099 63.857 -993.919 GPRESSAVG: 2915900 626.081 -10.0665 12.6082 -5.01136 325.787 58.4401 8.09055 63.1281 -992.669 ENERGY: 2915900 6384.4658 12363.3340 5043.3820 237.6508 -113425.5855 1150.8763 3.1166 0.0000 35119.4231 -53123.3370 307.6945 -88242.7600 -52938.7896 309.9934 -12522.4553 2.7745 456816.1058 -16.4632 -13.6005 SMD 2916000 -17.0334 -4.28384 -23.5507 0 0 -80.3528 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2916000 -11360.3 -164.842 56.1147 -164.842 -12350.1 260.097 78.8392 244.905 -13234.5 GPRESSURE: 2916000 789.206 -24.6637 333.184 -4.96977 239.185 265.885 360.149 177.169 -1136.85 PRESSAVG: 2916000 611.6 94.6671 39.5583 94.6671 306.734 -29.9236 45.4236 -31.1031 -941.618 GPRESSAVG: 2916000 602.37 102.932 34.7403 96.622 306.321 -32.1384 60.6773 -32.9293 -941.91 TIMING: 2916000 CPU: 38007.1, 0.0228402/step Wall: 38007.1, 0.0228402/step, 27.5542 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2916000 6436.3036 12225.3220 5002.8340 249.7611 -113625.4415 1378.5687 4.2697 0.0000 35158.0954 -53170.2870 308.0334 -88328.3824 -52984.2618 308.7181 -12314.9428 -36.1538 457068.2400 -7.7614 -11.0730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2916000 WRITING COORDINATES TO DCD FILE AT STEP 2916000 WRITING COORDINATES TO RESTART FILE AT STEP 2916000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2916000 FINISHED WRITING RESTART VELOCITIES SMD 2916100 -17.0494 -4.5894 -23.1764 0 0 -210.713 PRESSURE: 2916100 -11718 -495.335 -157.045 -495.335 -12309.3 -345.338 -160.59 -339.157 -13619.4 GPRESSURE: 2916100 580.194 -94.7583 -12.0502 -174.283 -132.787 -47.5053 -4.90003 -264.37 -1371.21 PRESSAVG: 2916100 765.465 -10.4175 46.8952 -10.4175 312.082 -19.4501 54.5053 -24.0827 -993.82 GPRESSAVG: 2916100 760.017 -12.9918 35.3069 4.60374 308.972 -19.8165 45.6048 -18.5687 -997.067 ENERGY: 2916100 6400.4587 12230.0619 4975.9804 255.6510 -113442.8975 1121.4554 4.4117 0.0000 35247.3300 -53207.5483 308.8152 -88454.8783 -53020.3887 309.0491 -12548.8921 -307.9348 456623.4176 27.9089 23.9739 SMD 2916200 -16.9549 -4.75367 -23.2761 0 0 -176.427 PRESSURE: 2916200 -10812.5 -170.186 -175.848 -170.186 -11759 -73.2111 -182.155 -64.9353 -13412.4 GPRESSURE: 2916200 1251.75 85.0391 -34.5685 43.1831 464.215 87.8939 74.181 -18.3118 -1180.8 PRESSAVG: 2916200 784.275 12.0793 13.6247 12.0793 205.464 11.7658 9.28344 19.3635 -1027.34 GPRESSAVG: 2916200 793.309 4.96494 27.2025 9.01463 202.223 19.9276 -1.69193 14.9958 -1025.85 ENERGY: 2916200 6515.1135 12215.6792 4985.9388 240.6131 -113722.9577 1327.5504 2.7904 0.0000 35129.4457 -53305.8265 307.7824 -88435.2723 -53120.2308 308.4512 -11994.6372 178.3855 456522.0846 -12.5322 -10.1054 SMD 2916300 -16.8182 -5.11817 -23.5339 0 0 -87.2311 PRESSURE: 2916300 -11423.8 -211.254 -169.855 -211.254 -12317 -58.5367 -177.908 -46.9479 -13102.9 GPRESSURE: 2916300 382.66 1.34097 -45.2466 -76.2462 -348.879 8.42131 131.779 -135.46 -1241.77 PRESSAVG: 2916300 678.853 -4.49497 -47.0941 -4.49497 279.549 55.9924 -52.7656 67.0847 -1019.98 GPRESSAVG: 2916300 679.08 1.702 -46.8559 -19.3196 282.785 49.1057 -35.7522 64.92 -1021.19 ENERGY: 2916300 6403.9933 12169.9740 4989.6510 238.5721 -113509.3690 1152.9169 2.6114 0.0000 35244.0471 -53307.6033 308.7864 -88551.6504 -53121.4507 308.6898 -12281.2771 -402.6639 457178.3395 -20.5271 -19.7759 SMD 2916400 -16.0725 -5.15764 -23.3286 0 0 -158.898 PRESSURE: 2916400 -11147.4 89.1908 -187.955 89.1908 -11802.8 -220.058 -182.315 -220.44 -13075 GPRESSURE: 2916400 856.539 12.9777 24.9989 -53.4761 483.293 -79.4118 -65.1923 97.5718 -1060.36 PRESSAVG: 2916400 684.88 48.945 6.61086 48.945 374.903 6.36081 6.72644 12.1529 -1075.2 GPRESSAVG: 2916400 684.299 43.2106 12.4766 44.5234 376.74 14.1531 6.6844 5.03923 -1074.44 ENERGY: 2916400 6326.4200 12207.9770 5012.2303 247.8547 -113707.6808 1295.6950 2.0551 0.0000 35264.9563 -53350.4924 308.9696 -88615.4487 -53164.5347 309.0531 -12008.4147 93.1572 456772.8115 -5.1387 -4.4665 SMD 2916500 -16.4313 -5.0296 -23.6544 0 0 -46.0588 PRESSURE: 2916500 -11683.3 105.945 -68.2307 105.945 -11623 -36.901 -65.3403 -38.2287 -13737.7 GPRESSURE: 2916500 740.499 -94.814 -192.526 -77.9776 680.202 195.238 -213.56 80.8002 -1209.01 PRESSAVG: 2916500 794.219 9.68771 50.5151 9.68771 347.979 59.2658 57.9945 56.9031 -1129.07 GPRESSAVG: 2916500 803.689 1.81992 49.1919 12.5832 349.311 57.719 47.6136 60.423 -1127.69 ENERGY: 2916500 6454.3189 12166.5463 5027.2313 255.0905 -113840.4563 1412.4444 2.0989 0.0000 35172.2230 -53350.5032 308.1571 -88522.7261 -53162.0730 308.7654 -12348.0041 70.5638 456167.7850 4.3754 8.4361 SMD 2916600 -16.5051 -4.81232 -23.5188 0 0 -93.5247 PRESSURE: 2916600 -11223.6 105.71 -65.9077 105.71 -11984.6 -220.597 -59.0398 -228.115 -13949.6 GPRESSURE: 2916600 1138.63 -64.1099 -179.876 -195.252 309.191 74.5169 -103.667 -143.03 -1323.07 PRESSAVG: 2916600 754.165 36.9066 18.2718 36.9066 344.725 72.0081 20.9382 66.619 -1096.75 GPRESSAVG: 2916600 747.413 45.1861 8.47767 36.4433 347.15 72.1521 22.3646 71.0536 -1100.53 ENERGY: 2916600 6455.2222 12150.2694 4990.7857 251.9260 -113644.4451 1179.9953 1.4450 0.0000 35284.0465 -53330.7550 309.1369 -88614.8015 -53144.6933 308.6362 -12385.9605 41.5814 456814.3553 0.7148 -1.9891 SMD 2916700 -16.806 -4.46015 -23.5864 0 0 -70.3978 PRESSURE: 2916700 -11359.5 -100.467 20.0508 -100.467 -12181 -17.3784 27.8528 -32.9102 -13425.9 GPRESSURE: 2916700 957.12 4.91675 -25.9076 -122.116 281.397 137.859 27.1611 104.676 -1196.78 PRESSAVG: 2916700 760.439 129.51 54.6745 129.51 366.165 -7.00326 62.0141 -18.0133 -1121.06 GPRESSAVG: 2916700 753.567 134.802 57.3988 138.399 360.979 -8.53642 65.3606 -16.0902 -1117.59 ENERGY: 2916700 6389.9736 12262.2968 4970.0516 243.4017 -113799.3478 1372.0932 2.1993 0.0000 35121.8532 -53437.4784 307.7158 -88559.3316 -53249.6739 307.8541 -12322.1213 13.9128 457358.4904 1.8472 -1.0162 SMD 2916800 -16.9016 -4.16224 -23.59 0 0 -69.4651 PRESSURE: 2916800 -12133 -144.091 340.987 -144.091 -11726.6 -528.483 360.961 -552.846 -12776.7 GPRESSURE: 2916800 265.558 -256.836 279.471 -151.891 604.991 -228.1 37.9973 -248.715 -909.667 PRESSAVG: 2916800 666.269 -25.0432 126.295 -25.0432 350.116 -21.629 135.098 -35.1564 -1057.1 GPRESSAVG: 2916800 665.226 -22.8235 124.058 -21.6994 346.362 -23.9605 138.915 -35.4351 -1053.45 ENERGY: 2916800 6413.7682 12239.3124 4996.5038 230.2719 -113875.6661 1420.1945 1.8827 0.0000 35158.9467 -53414.7859 308.0408 -88573.7326 -53230.9998 308.1029 -12212.0991 -13.0394 457146.5595 -13.5732 -13.9537 SMD 2916900 -16.7864 -4.56351 -23.5887 0 0 -70.2664 PRESSURE: 2916900 -11728.3 438.459 85.989 438.459 -12209.8 50.3476 93.9293 37.9969 -12843.1 GPRESSURE: 2916900 814.305 333.561 93.3323 371.052 230.996 11.2243 15.0942 186.017 -810.094 PRESSAVG: 2916900 578.006 86.7656 149.18 86.7656 406.932 -29.21 160.502 -44.4218 -1102.78 GPRESSAVG: 2916900 589.223 73.7089 155.863 86.4441 409.936 -33.2742 150.543 -43.279 -1106.2 ENERGY: 2916900 6441.4422 12209.5064 4990.4277 249.8584 -113822.1486 1469.5703 2.1948 0.0000 34990.0428 -53469.1062 306.5610 -88459.1489 -53288.6508 308.0338 -12260.4057 78.4021 456387.7453 -39.2814 -35.6795 SMD 2917000 -16.5969 -4.32892 -23.9953 0 -0 70.6115 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2917000 -11827 41.8283 515.142 41.8283 -12189 42.583 519.302 38.9276 -13301 GPRESSURE: 2917000 549.251 -21.3968 303.03 2.67911 -109.233 69.476 253.893 115.246 -1082.94 PRESSAVG: 2917000 637.236 -36.7338 133.642 -36.7338 448.856 -48.5907 139.365 -57.1274 -967.752 GPRESSAVG: 2917000 638.215 -20.3037 127.7 -43.2716 442.78 -47.7758 146.278 -66.0983 -966.239 TIMING: 2917000 CPU: 38029.9, 0.0228469/step Wall: 38029.9, 0.0228469/step, 27.5559 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2917000 6395.8853 12313.4336 4988.0266 250.9134 -113383.8866 1090.5999 2.1391 0.0000 35022.1861 -53320.7027 306.8426 -88342.8888 -53132.6483 308.4475 -12438.9822 -214.3085 457205.2686 39.4466 38.2520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2917000 WRITING COORDINATES TO DCD FILE AT STEP 2917000 WRITING COORDINATES TO RESTART FILE AT STEP 2917000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2917000 FINISHED WRITING RESTART VELOCITIES SMD 2917100 -16.4928 -4.07593 -23.8794 0 -0 30.0286 PRESSURE: 2917100 -11496.8 -67.2188 375.405 -67.2188 -10934.3 -33.9743 376.088 -47.3432 -12712.9 GPRESSURE: 2917100 892.646 128.827 342.446 92.4388 998.632 -110.525 151.738 -11.8529 -709.353 PRESSAVG: 2917100 641.828 27.1251 154.411 27.1251 395.89 -116.8 153.725 -128.929 -1072.87 GPRESSAVG: 2917100 638.594 25.3539 159.567 28.9554 394.029 -113.214 151.841 -133.608 -1075.66 ENERGY: 2917100 6435.0346 12254.5161 4958.8800 269.3006 -113687.6900 1342.4455 1.5462 0.0000 35126.6090 -53299.3581 307.7575 -88425.9671 -53107.6910 308.5470 -11714.6705 393.9749 456437.5576 -11.7179 -14.3471 SMD 2917200 -16.837 -4.31849 -23.7931 0 0 -0.321404 PRESSURE: 2917200 -11871.5 -308.247 228.953 -308.247 -12075.1 209.87 229.063 196.75 -13642.3 GPRESSURE: 2917200 883.172 -88.0298 157.391 -18.896 175.64 77.9769 90.5132 135.361 -1312.01 PRESSAVG: 2917200 601.687 -10.6043 92.2683 -10.6043 442.886 7.66511 91.5084 -3.7385 -1087.07 GPRESSAVG: 2917200 599.189 -2.26757 89.9682 -8.11615 451.927 1.49934 88.2026 14.4655 -1080.36 ENERGY: 2917200 6382.7797 12339.0230 4976.3740 254.7347 -113590.5192 1164.5037 1.4026 0.0000 35218.4682 -53253.2334 308.5623 -88471.7016 -53067.5845 308.5848 -12529.6425 -84.3994 456396.7243 -14.1654 -9.7490 SMD 2917300 -16.9931 -4.23415 -23.2933 0 0 -174.276 PRESSURE: 2917300 -12742.6 -439.037 270.886 -439.037 -11609 5.96099 291.031 -8.9649 -13732.3 GPRESSURE: 2917300 68.6124 -214.126 282.232 -192.516 196.002 132.33 164.379 85.3405 -1394.23 PRESSAVG: 2917300 589.322 -17.3024 111.038 -17.3024 476.976 -62.6883 111.431 -68.3516 -960.283 GPRESSAVG: 2917300 588.333 -32.024 103.352 -10.2614 476.842 -51.3422 122.846 -68.6034 -964.317 ENERGY: 2917300 6425.7953 12337.6677 5011.1518 234.7863 -113461.9490 1103.7842 1.5584 0.0000 35067.9450 -53279.2603 307.2435 -88347.2052 -53085.6379 308.6739 -12694.6105 -376.5382 455548.5811 35.3381 33.6194 SMD 2917400 -17.0434 -4.69987 -22.8413 0 0 -331.642 PRESSURE: 2917400 -11631.6 -8.61351 491.634 -8.61351 -11172.8 -4.93166 493.028 -15.8313 -12781.2 GPRESSURE: 2917400 815.096 34.5219 517.943 128.359 1118.55 45.4606 202.112 111.23 -650.417 PRESSAVG: 2917400 486.373 -39.9259 197.758 -39.9259 545.156 40.099 204.09 27.8818 -1068 GPRESSAVG: 2917400 491.328 -27.8235 198.219 -47.0853 542.545 31.7164 204.516 31.6449 -1069.03 ENERGY: 2917400 6385.3211 12263.2696 5005.4447 261.9310 -113624.0782 1270.5025 1.7456 0.0000 35058.7979 -53377.0659 307.1634 -88435.8638 -53188.6124 308.3489 -11861.8411 427.7445 454653.3062 -12.1577 -11.7187 SMD 2917500 -17.2708 -5.07227 -23.0413 0 0 -262.517 PRESSURE: 2917500 -12562.5 -554.225 100.735 -554.225 -12222.3 35.8008 102.043 23.2005 -13844.8 GPRESSURE: 2917500 54.1911 -33.888 8.52282 -132.418 136.08 29.5276 -61.3402 15.6084 -1622.42 PRESSAVG: 2917500 661.221 -15.2668 102.358 -15.2668 488.407 49.5894 103.554 38.3543 -1138.53 GPRESSAVG: 2917500 655.763 -22.8247 104.038 -12.4998 496.994 62.4453 92.5748 17.712 -1142.46 ENERGY: 2917500 6479.1485 12261.1752 4987.0805 241.7227 -113704.9936 1266.5796 0.9521 0.0000 35087.6429 -53380.6919 307.4161 -88468.3348 -53196.8101 307.9338 -12876.5589 -477.3819 454910.0745 3.6994 3.4315 SMD 2917600 -16.9232 -5.26594 -22.9923 0 0 -279.907 PRESSURE: 2917600 -11620.6 -525.053 -80.8555 -525.053 -11166.1 62.5439 -78.0302 41.1807 -13531.5 GPRESSURE: 2917600 701.2 -341.21 132.183 -187.406 979.01 83.7224 80.0162 66.5287 -1363.65 PRESSAVG: 2917600 730.503 -152.345 48.6689 -152.345 531.096 56.7231 49.8722 39.0447 -1205.23 GPRESSAVG: 2917600 726.171 -160.505 47.4039 -150.938 521.95 57.8104 50.4196 47.7189 -1201.41 ENERGY: 2917600 6356.6790 12215.9625 5000.3804 232.6139 -113479.9038 1169.2482 0.7471 0.0000 35226.6814 -53277.5913 308.6343 -88504.2726 -53090.5617 308.1420 -12106.0730 105.5194 455793.5813 18.7900 15.5713 SMD 2917700 -17.095 -4.88477 -22.7747 0 0 -355.828 PRESSURE: 2917700 -11906.6 -822.3 196.803 -822.3 -11717.8 -115.75 204.371 -142.148 -13219.2 GPRESSURE: 2917700 416.259 -439.27 193.353 -284.63 419.851 -19.7432 93.7866 -115.413 -1117.95 PRESSAVG: 2917700 709.75 -114.581 95.4537 -114.581 498.148 -5.47745 100.381 -28.743 -1080.97 GPRESSAVG: 2917700 713.355 -104.169 95.8649 -123.62 497.506 -14.762 99.4241 -31.1224 -1089.35 ENERGY: 2917700 6371.7747 12254.6076 4999.3770 247.6058 -113568.9795 1131.1655 1.1842 0.0000 35258.4221 -53304.8426 308.9124 -88563.2646 -53114.9686 308.0203 -12281.1791 -93.9478 455745.8355 42.3079 40.5039 SMD 2917800 -17.0506 -4.67728 -23.1857 0 0 -213.392 PRESSURE: 2917800 -11583.6 -638.473 241.626 -638.473 -12211.8 160.115 250.819 147.072 -13061.5 GPRESSURE: 2917800 574.08 -431.796 14.6309 -284.798 393.868 30.8911 146.652 136.341 -1001.98 PRESSAVG: 2917800 651.646 -163.777 94.1804 -163.777 424.384 -54.2809 105.104 -80.4832 -1148.63 GPRESSAVG: 2917800 652.023 -153.348 95.963 -157.123 416.715 -50.9369 92.2252 -74.8328 -1137.61 ENERGY: 2917800 6447.7892 12313.5504 5003.4015 233.1319 -113552.3526 1118.9644 1.4828 0.0000 35038.4871 -53395.5452 306.9854 -88434.0323 -53208.5350 308.4169 -12285.6312 -11.3429 455760.9794 -24.2014 -22.9567 SMD 2917900 -16.7635 -4.5236 -23.3817 0 0 -145.669 PRESSURE: 2917900 -10883 -175.574 -68.3877 -175.574 -11531.7 -287.476 -61.8098 -313.369 -13081.9 GPRESSURE: 2917900 1071.9 -143.885 -166.72 -320.058 730.507 -150.828 -88.9111 -152.592 -901.179 PRESSAVG: 2917900 721.375 -64.9695 184.433 -64.9695 555.572 4.6084 190.041 -13.0187 -1214.6 GPRESSAVG: 2917900 723.16 -89.2493 188.829 -65.1133 561.336 -2.71366 205.217 -19.8726 -1217.06 ENERGY: 2917900 6445.3569 12175.3136 4924.4636 233.9830 -113806.8597 1363.9284 2.3349 0.0000 35237.1669 -53424.3126 308.7261 -88661.4794 -53240.4527 308.5027 -11832.1728 300.4101 454936.2643 20.7838 22.4778 SMD 2918000 -17.0492 -4.34954 -23.8763 0 -0 25.7966 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2918000 -11531.6 7.70428 -148.967 7.70428 -11428.8 17.8672 -129.522 -17.2847 -13681 GPRESSURE: 2918000 417.673 -41.1325 -73.3386 -89.2012 549.029 97.4524 28.5273 -73.0279 -1323.95 PRESSAVG: 2918000 611.051 9.83063 99.2389 9.83063 464.337 -27.0327 112.318 -54.6803 -1076.7 GPRESSAVG: 2918000 604.118 13.9877 104.993 1.62437 469.069 -24.9372 116.77 -48.9681 -1068.82 TIMING: 2918000 CPU: 38052.9, 0.0230026/step Wall: 38052.9, 0.0230026/step, 27.7373 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2918000 6434.7549 12233.6150 5060.7641 254.0493 -113731.7508 1312.4187 2.9462 0.0000 35085.0974 -53348.1053 307.3938 -88433.2028 -53164.7194 308.7560 -12213.7815 -119.0817 456044.1079 -0.4376 1.4566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2918000 WRITING COORDINATES TO DCD FILE AT STEP 2918000 WRITING COORDINATES TO RESTART FILE AT STEP 2918000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2918000 FINISHED WRITING RESTART VELOCITIES SMD 2918100 -16.7199 -4.46405 -23.4837 0 0 -110.92 PRESSURE: 2918100 -11644.4 202.71 -57.3218 202.71 -11546.7 -251.766 -39.6486 -275.112 -13548.9 GPRESSURE: 2918100 658.902 -24.4711 -122.666 -56.5141 800.479 -125.729 -31.1091 -72.1194 -983.332 PRESSAVG: 2918100 589.364 34.049 132.464 34.049 488.621 -227.766 152.424 -257.961 -1098.47 GPRESSAVG: 2918100 599.201 35.1277 125.853 33.9469 491.025 -223.391 148.786 -255.285 -1103.98 ENERGY: 2918100 6500.7952 12192.9364 5069.4609 249.5901 -113672.1047 1409.7668 2.7104 0.0000 34855.4483 -53391.3964 305.3818 -88246.8447 -53209.5995 307.7569 -12246.6522 158.6826 455424.7416 -6.8273 -4.5842 SMD 2918200 -16.6591 -4.15608 -23.6965 0 0 -37.3497 PRESSURE: 2918200 -11540.3 240.301 182.4 240.301 -12225.9 -141.784 195.924 -163.912 -13419.4 GPRESSURE: 2918200 508.355 227.691 86.3927 316.82 23.5059 -268.206 286.435 -146.819 -1096.92 PRESSAVG: 2918200 622.239 16.4996 103.66 16.4996 465.254 -2.57895 119.206 -27.2115 -1070.25 GPRESSAVG: 2918200 618.88 17.3823 106.397 24.3154 466.417 -8.2986 116.08 -25.5153 -1067.13 ENERGY: 2918200 6406.0522 12282.5521 5070.0479 257.9859 -113511.2294 1207.0574 2.7328 0.0000 34864.3977 -53420.4035 305.4602 -88284.8012 -53232.4055 307.2146 -12395.2143 -188.3521 455367.5678 5.7489 6.0549 SMD 2918300 -16.6243 -3.95285 -23.6905 0 0 -39.788 PRESSURE: 2918300 -11735.6 67.7718 250.071 67.7718 -11748 65.5361 261.301 47.7498 -13503.8 GPRESSURE: 2918300 943.545 279.969 225.831 141.154 720.615 244.172 314.218 -17.5928 -1004.31 PRESSAVG: 2918300 664.947 99.787 140.978 99.787 495.119 -86.151 154.019 -108.103 -1122.51 GPRESSAVG: 2918300 668.337 101.644 131.991 98.9459 486.97 -83.5784 162.644 -113.495 -1125.93 ENERGY: 2918300 6406.1774 12163.6840 5030.8770 261.0015 -113761.5150 1323.5124 1.8754 0.0000 35203.5894 -53370.7979 308.4320 -88574.3873 -53183.1418 308.1220 -12329.1160 219.9513 455644.1284 12.5190 9.7910 SMD 2918400 -16.6929 -3.89695 -23.5625 0 0 -84.604 PRESSURE: 2918400 -11921.3 -294.261 5.3999 -294.261 -12069.2 18.2346 17.1702 5.95158 -13531.3 GPRESSURE: 2918400 904.879 54.5476 -5.14964 -137.373 521.339 60.5613 310.147 51.4546 -953.801 PRESSAVG: 2918400 577.805 44.8206 49.2781 44.8206 368.541 103.995 65.7365 87.3413 -958.167 GPRESSAVG: 2918400 575.524 41.4511 57.0139 47.6637 367.296 106.116 71.3354 95.8791 -962.715 ENERGY: 2918400 6399.9022 12259.9928 4982.0677 247.1516 -113898.4641 1457.7224 2.3028 0.0000 35174.3214 -53375.0032 308.1755 -88549.3246 -53187.3651 308.6887 -12507.2616 157.4722 455403.9070 -3.9403 -6.6314 SMD 2918500 -16.8673 -3.95271 -23.6181 0 0 -65.6366 PRESSURE: 2918500 -11462.9 -246.75 -275.308 -246.75 -11747.7 -34.7168 -238.861 -63.255 -13511 GPRESSURE: 2918500 536.6 -4.5758 -79.5574 -148.531 259.989 -94.1106 -323.346 -42.9537 -1306.44 PRESSAVG: 2918500 737.259 -34.6517 256.816 -34.6517 431.094 -6.14663 278.623 -25.7547 -1159.97 GPRESSAVG: 2918500 731.342 -28.1075 255.36 -35.8599 432.359 -4.59202 276.818 -30.1811 -1163.32 ENERGY: 2918500 6399.1889 12238.7920 5000.4391 245.5506 -113566.1329 1167.6157 2.4880 0.0000 35022.1810 -53489.8775 306.8426 -88512.0584 -53301.8723 308.4541 -12240.5172 -169.9520 456204.0959 2.7956 0.1254 SMD 2918600 -16.6299 -3.61534 -23.6832 0 0 -43.3452 PRESSURE: 2918600 -10903.2 -401.656 215.992 -401.656 -11801.3 170.924 258.428 138.062 -12972.8 GPRESSURE: 2918600 1071.13 -381.608 225.661 -91.4049 604.944 299.769 106.27 248.249 -825.895 PRESSAVG: 2918600 700.454 -32.1164 71.2168 -32.1164 335.003 28.4201 92.8807 14.0397 -1100.55 GPRESSAVG: 2918600 699.703 -33.723 67.7905 -39.3147 345.433 25.2883 81.1715 12.4346 -1104.32 ENERGY: 2918600 6308.8626 12184.0386 5010.6827 233.8480 -113853.6797 1389.6378 2.6183 0.0000 35184.7123 -53539.2794 308.2666 -88723.9917 -53346.6911 308.2367 -11892.4519 283.3932 455417.4043 -21.6989 -19.7265 SMD 2918700 -16.6434 -3.76974 -23.616 0 0 -67.0584 PRESSURE: 2918700 -11435 -211.914 -249.366 -211.914 -12147.4 -232.314 -231.257 -245.285 -13493.7 GPRESSURE: 2918700 493.54 192.799 12.6452 91.5256 279.847 31.4205 135.823 -29.7626 -1146.13 PRESSAVG: 2918700 697.767 -111.816 83.3243 -111.816 415.477 -56.7902 105.712 -71.9773 -1186.48 GPRESSAVG: 2918700 698.464 -117.076 80.4189 -107.272 409.832 -60.2371 116.169 -71.1673 -1179.96 ENERGY: 2918700 6432.7299 12246.4140 5016.8112 232.5830 -113776.9140 1268.3284 3.5144 0.0000 34986.4393 -53590.0937 306.5294 -88576.5329 -53410.5120 306.7114 -12358.7098 -124.2489 455275.5543 -24.4133 -23.8864 SMD 2918800 -16.9718 -3.88928 -23.4992 0 0 -107.953 PRESSURE: 2918800 -11338.3 -131.294 -256.44 -131.294 -11903.6 -87.856 -198.155 -128.073 -13200.9 GPRESSURE: 2918800 575.249 -56.8741 -219.854 -157.783 303.061 -7.36627 -231.524 -15.293 -1160.99 PRESSAVG: 2918800 626.599 -124.608 13.7279 -124.608 487.466 104.372 35.3668 91.8748 -1078.89 GPRESSAVG: 2918800 626.861 -116.544 17.3674 -121.717 481.581 112.017 33.49 86.9687 -1074.88 ENERGY: 2918800 6499.2950 12173.2301 4980.2133 257.5440 -113679.5730 1297.7880 2.8509 0.0000 34937.3231 -53531.3286 306.0991 -88468.6518 -53353.0034 307.0152 -12147.5892 -94.2253 455697.0611 11.7254 11.1876 SMD 2918900 -17.0744 -4.25702 -23.5138 0 0 -103.26 PRESSURE: 2918900 -11549.3 246.232 -254.192 246.232 -11793.2 -122.533 -236.942 -134.126 -13158.6 GPRESSURE: 2918900 637.874 73.649 -97.6618 173.009 320.053 -136.071 -154.014 -84.5442 -1046.19 PRESSAVG: 2918900 764.218 -104.171 27.2191 -104.171 425.536 -47.2749 47.8064 -60.2607 -1152.79 GPRESSAVG: 2918900 765.694 -115.448 30.2216 -109.304 431.501 -44.2731 40.8151 -64.2474 -1151.31 ENERGY: 2918900 6425.3396 12278.4912 5051.5934 241.2001 -114061.1920 1436.4720 1.8128 0.0000 35078.4444 -53547.8384 307.3355 -88626.2829 -53361.1493 308.3666 -12167.0397 -29.4205 455252.5274 12.3204 15.2934 SMD 2919000 -17.0994 -4.20731 -23.8723 0 -0 20.9504 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2919000 -11366.8 -261.321 15.4984 -261.321 -11723.5 204.678 40.5984 194.219 -13250.1 GPRESSURE: 2919000 959.13 -35.6076 91.452 57.8979 878.475 62.7825 45.4542 388.247 -1163.59 PRESSAVG: 2919000 749.754 -102.051 66.9388 -102.051 366.802 -12.4951 87.3653 -25.2171 -1145.98 GPRESSAVG: 2919000 751.113 -85.4634 69.1303 -106.81 362.272 -18.7421 88.0292 -25.4966 -1142.73 TIMING: 2919000 CPU: 38075.9, 0.0229578/step Wall: 38075.9, 0.0229578/step, 27.6769 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2919000 6395.9608 12228.1085 4970.4840 230.3240 -113948.5242 1394.5695 1.6874 0.0000 35132.5182 -53594.8719 307.8093 -88727.3901 -53409.0938 308.0108 -12113.4545 224.6705 455354.0641 -9.8065 -9.7815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2919000 WRITING COORDINATES TO DCD FILE AT STEP 2919000 WRITING COORDINATES TO RESTART FILE AT STEP 2919000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2919000 FINISHED WRITING RESTART VELOCITIES SMD 2919100 -16.7695 -4.25181 -23.1969 0 0 -214.039 PRESSURE: 2919100 -11058.8 -261.205 280.729 -261.205 -11957.4 -392.432 297.828 -392.254 -13508.9 GPRESSURE: 2919100 920.596 -106.493 367.667 3.34724 423.965 -280.144 241.835 -67.0375 -1252.39 PRESSAVG: 2919100 617.206 -75.8702 141.651 -75.8702 553.561 80.819 162.463 76.0059 -1080.29 GPRESSAVG: 2919100 616.218 -87.0845 143.119 -64.2719 554.082 79.2629 156.931 82.1097 -1092.13 ENERGY: 2919100 6458.1836 12184.1796 5008.3417 247.0085 -113953.5101 1488.8000 3.8802 0.0000 35014.2621 -53548.8544 306.7732 -88563.1165 -53367.2184 307.4913 -12175.0423 30.7231 455883.9687 30.1581 26.0571 SMD 2919200 -17.0516 -4.30834 -23.2627 0 0 -191.51 PRESSURE: 2919200 -11300.4 -125.626 355.373 -125.626 -11475.4 260.085 363.653 267.705 -13581.3 GPRESSURE: 2919200 705.617 -60.685 201.272 -112.195 489.747 109.759 194.344 204.401 -1419.75 PRESSAVG: 2919200 699.362 -185.618 225.319 -185.618 534.925 83.8811 237.485 89.2544 -1198.28 GPRESSAVG: 2919200 697.658 -183.554 230.6 -195.127 542.201 80.1478 242.453 92.8235 -1193.75 ENERGY: 2919200 6415.9428 12201.0504 5016.6874 255.7632 -113772.0240 1319.3746 4.8520 0.0000 35061.1208 -53497.2329 307.1837 -88558.3537 -53307.2971 307.5304 -12119.0140 -74.7945 455691.1615 12.0031 15.3703 LDB: ============= START OF LOAD BALANCING ============== 38088.1 LDB: ============== END OF LOAD BALANCING =============== 38088.1 SMD 2919300 -17.088 -4.72516 -23.2545 0 0 -194.711 PRESSURE: 2919300 -11271.1 -258.678 525.485 -258.678 -11737.5 -173.034 539.98 -173.27 -12980.8 GPRESSURE: 2919300 808.229 -245.982 244.724 -112.086 508.54 -141.077 290.182 -166.307 -652.187 PRESSAVG: 2919300 696.797 -147.876 207.113 -147.876 357.148 41.8365 219.623 44.7105 -1059.65 GPRESSAVG: 2919300 705.629 -154.072 185.31 -146.82 361.854 44.8776 227.166 49.8375 -1058.05 ENERGY: 2919300 6338.2176 12207.1340 5046.6316 271.0003 -113693.0740 1328.8002 3.6103 0.0000 35122.4165 -53375.2634 307.7208 -88497.6799 -53192.6458 308.5320 -11996.4984 221.5270 455579.5720 -1.9003 3.1434 LDB: ============= START OF LOAD BALANCING ============== 38090.4 LDB: TIME 38090.4 LOAD: AVG 1.50931 MAX 1.54567 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22503 LDB: TIME 38090.4 LOAD: AVG 1.50931 MAX 1.54567 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22503 LDB: ============== END OF LOAD BALANCING =============== 38090.4 SMD 2919400 -16.9852 -5.16574 -23.0617 0 0 -262.038 PRESSURE: 2919400 -11234.5 -422.665 188.597 -422.665 -12229.6 -223.032 208.256 -228.36 -13828.4 GPRESSURE: 2919400 950.74 -199.176 -3.32429 -144.476 160.885 76.8223 313.672 -97.7549 -1267.98 PRESSAVG: 2919400 663.493 -176.278 252.55 -176.278 414.371 101.722 269.477 98.2839 -986.801 GPRESSAVG: 2919400 662.348 -177.32 272.451 -168.424 407.28 96.8397 260.112 87.4506 -985.446 ENERGY: 2919400 6405.6657 12223.0123 5035.4414 253.2658 -113819.0890 1378.2766 2.7633 0.0000 35196.3363 -53324.3277 308.3684 -88520.6640 -53141.5943 309.4955 -12430.8157 -52.1179 455450.3844 30.3544 28.0605 SMD 2919500 -17.3539 -5.10098 -23.2096 0 0 -211.013 PRESSURE: 2919500 -11314.4 -510.495 332.182 -510.495 -11653.3 267.908 345.224 268.18 -12175.8 GPRESSURE: 2919500 1262.28 -155.355 326.277 -244.539 636.649 129.442 129.509 65.9407 -173.659 PRESSAVG: 2919500 659.441 -193.44 163.346 -193.44 360.303 -26.0928 178.416 -27.7304 -1071.81 GPRESSAVG: 2919500 660.695 -183.566 162.919 -195.277 354.625 -20.4712 184.451 -27.2643 -1078.13 ENERGY: 2919500 6353.8997 12203.2309 5017.6033 243.9731 -113696.2293 1316.5106 1.6196 0.0000 35245.7072 -53313.6848 308.8010 -88559.3920 -53125.3893 308.7108 -11714.4866 575.0899 455619.6611 -17.3559 -20.9381 SMD 2919600 -17.246 -4.75374 -23.0774 0 0 -257.267 PRESSURE: 2919600 -12050.4 -589.371 156.841 -589.371 -11775.1 -12.164 166.532 -14.5605 -13509.7 GPRESSURE: 2919600 301.457 -187.611 359.683 -102.755 283.584 109.499 167.303 -69.5687 -1385.06 PRESSAVG: 2919600 716.824 -145.267 173.432 -145.267 342.188 37.7428 185.408 35.0676 -1000.66 GPRESSAVG: 2919600 719.517 -150.595 169.829 -145.837 337.388 39.8159 183.302 35.9276 -1002.48 ENERGY: 2919600 6357.9368 12301.2869 4999.4548 247.0379 -113385.6914 1082.1021 0.6741 0.0000 35172.9358 -53224.2632 308.1634 -88397.1989 -53038.3995 308.7465 -12445.0612 -266.6734 456858.8563 19.4497 18.1419 SMD 2919700 -17.2148 -4.64414 -23.5228 0 0 -102.908 PRESSURE: 2919700 -11531.4 -79.403 90.9878 -79.403 -11275.1 251.062 99.2109 244.637 -13094 GPRESSURE: 2919700 765.667 64.3791 142.916 -112.468 596.969 500.543 221.522 177.676 -955.333 PRESSAVG: 2919700 609.715 -110.617 185.354 -110.617 376.361 24.9397 193.821 19.3165 -1044.03 GPRESSAVG: 2919700 608.078 -108.728 176.058 -108.591 385.388 20.2165 196.251 23.9645 -1040.16 ENERGY: 2919700 6408.4434 12193.4366 5073.2572 261.7307 -113484.8602 1285.6241 0.6104 0.0000 35139.0972 -53122.6606 307.8669 -88261.7578 -52941.4973 308.5743 -11966.8351 135.7673 456022.6282 -19.3182 -15.5657 SMD 2919800 -17.0264 -4.06917 -23.457 0 0 -126.09 PRESSURE: 2919800 -11615.8 -156.426 182.349 -156.426 -11190.6 213.749 205.105 192.18 -13156 GPRESSURE: 2919800 691.849 -20.1633 30.5524 -19.877 701.925 269.645 176.166 165.447 -916.547 PRESSAVG: 2919800 733.446 -122.065 43.2054 -122.065 430.887 66.4732 57.3516 52.1909 -1064.02 GPRESSAVG: 2919800 730.44 -129.967 49.0159 -130.471 435.174 63.8945 55.5289 49.2063 -1061.25 ENERGY: 2919800 6357.4405 12406.7312 5022.9053 260.8643 -113511.1248 1182.4105 0.8025 0.0000 35056.8344 -53223.1360 307.1462 -88279.9704 -53035.0987 308.5528 -11987.4992 159.0758 456287.8274 33.4376 34.7872 SMD 2919900 -16.595 -4.11985 -23.381 0 0 -152.86 PRESSURE: 2919900 -11374.2 -267.753 -74.9018 -267.753 -11739.2 143.291 -67.44 130.712 -13213.3 GPRESSURE: 2919900 783.165 -106.56 -141.499 -274.23 721.49 54.327 -109.501 124.519 -806.039 PRESSAVG: 2919900 633.886 -165.147 167.851 -165.147 430.284 -5.44914 175.562 -15.2458 -1164.55 GPRESSAVG: 2919900 628.166 -156.502 168.531 -169.394 430.008 -7.51199 176.564 -10.4053 -1160.76 ENERGY: 2919900 6413.2343 12322.0464 5101.6906 259.7629 -113962.1038 1599.7346 1.2575 0.0000 35095.3923 -53168.9851 307.4840 -88264.3774 -52988.0754 308.9663 -12108.9006 232.8719 456046.1946 -33.4601 -34.1961 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2920000 -16.2079 -3.48538 -23.0773 0 0 -258.713 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2920000 WRITING COORDINATES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2920000 -11147.5 -202.171 270.147 -202.171 -11637.2 -108.879 279.641 -118.276 -12872.7 GPRESSURE: 2920000 1197.24 6.1277 181.391 7.35475 537.924 -31.879 359.589 -326.491 -701.795 PRESSAVG: 2920000 721.939 -97.2466 147.224 -97.2466 310.514 -9.43927 158.639 -20.4963 -1008.31 GPRESSAVG: 2920000 724.983 -100.017 150.742 -85.1844 318.076 0.348361 144.404 -21.6101 -1004.62 TIMING: 2920000 CPU: 38098.9, 0.023049/step Wall: 38098.9, 0.023049/step, 27.7805 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920000 6424.9340 12176.8794 5054.1932 241.8965 -113583.6341 1309.2769 1.7563 0.0000 35229.8139 -53144.8840 308.6617 -88374.6979 -52959.7368 309.2270 -11885.8331 344.4558 455771.1079 8.0463 12.8115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2920000 SMD 2920100 -16.2982 -3.39985 -23.2074 0 0 -213.851 PRESSURE: 2920100 -11684.6 -90.0818 285.86 -90.0818 -12217.4 -187.373 303.015 -211.559 -13121.9 GPRESSURE: 2920100 566.476 148.49 216.943 -43.4215 77.3192 -70.0053 286.482 -225.019 -878.9 PRESSAVG: 2920100 775.392 -55.8946 56.5815 -55.8946 313.56 87.1034 75.9043 61.5342 -1060.82 GPRESSAVG: 2920100 783.251 -58.8988 48.234 -45.8302 301.166 83.5729 91.7455 51.3177 -1063.63 ENERGY: 2920100 6351.9537 12272.3659 5052.5220 247.8400 -113872.0220 1538.3387 0.9979 0.0000 35247.8222 -53160.1816 308.8195 -88408.0038 -52972.4713 308.6079 -12341.3273 -78.3680 456350.8559 9.3755 6.9299 SMD 2920200 -16.1346 -3.41394 -23.3527 0 0 -163.713 PRESSURE: 2920200 -11221.6 -318.107 369.312 -318.107 -12051.7 -157.685 375.915 -170.593 -12955.9 GPRESSURE: 2920200 875.456 10.4477 156.388 122.213 529.136 -219.588 177.163 -121.638 -999.23 PRESSAVG: 2920200 713.392 -135.911 142.459 -135.911 235.895 7.10305 148.765 -6.72531 -917.152 GPRESSAVG: 2920200 705.401 -128.184 146.065 -153.299 237.259 12.1477 143.704 -0.582826 -921.204 ENERGY: 2920200 6314.7411 12328.2946 5040.6778 261.5558 -113665.0450 1265.3391 1.7717 0.0000 35340.6321 -53112.0327 309.6326 -88452.6648 -52926.4667 309.3136 -12076.4154 135.1207 455517.2772 10.7118 7.1523 SMD 2920300 -16.4312 -3.31661 -23.6044 0 0 -76.6363 PRESSURE: 2920300 -11317.5 -645.245 140.114 -645.245 -11827.5 233.519 178.532 187.54 -13128.2 GPRESSURE: 2920300 692 -236.563 303.926 -221.86 531.952 64.1498 232.457 176.065 -1007.77 PRESSAVG: 2920300 783.11 -121.43 52.8105 -121.43 312.096 41.8455 62.5248 23.2497 -974.23 GPRESSAVG: 2920300 781.933 -122.967 45.7932 -111.36 311.684 40.0674 65.739 18.664 -973.842 ENERGY: 2920300 6405.7299 12257.1849 5091.0940 242.0314 -113600.2327 1295.1586 1.0466 0.0000 35174.0152 -53133.9724 308.1728 -88307.9875 -52948.0225 309.7596 -12091.0829 72.0621 456229.5044 40.3252 39.9250 SMD 2920400 -16.385 -4.00639 -23.752 0 0 -25.7118 PRESSURE: 2920400 -11183.9 -241.093 -145.926 -241.093 -12107.3 -233.83 -142.032 -236.125 -13029 GPRESSURE: 2920400 585.494 24.4179 -70.7883 -19.5668 22.0349 -64.5376 107.221 -119.159 -955.673 PRESSAVG: 2920400 649.491 -201.194 38.9125 -201.194 266.289 -22.0592 53.4746 -40.9645 -986.978 GPRESSAVG: 2920400 639.766 -204.541 46.736 -217.226 265.546 -22.2523 45.9086 -46.7544 -981.99 ENERGY: 2920400 6428.8201 12363.5718 4988.3974 258.0502 -113489.5791 1118.7631 0.9463 0.0000 35083.2459 -53247.7843 307.3776 -88331.0302 -53062.9412 309.0175 -12106.7451 -116.0479 456231.3161 -23.7326 -25.5595 SMD 2920500 -16.6631 -4.25628 -23.4158 0 0 -142.859 PRESSURE: 2920500 -11655.6 -292.565 -442.177 -292.565 -12175 -240.762 -438.527 -240.216 -13282.7 GPRESSURE: 2920500 496.465 -127.203 -278.165 -114.376 60.1187 87.092 -83.6444 -94.3581 -1385.27 PRESSAVG: 2920500 597.203 -126.327 58.5 -126.327 322.373 -138.489 61.7264 -135.241 -884.181 GPRESSAVG: 2920500 617.384 -122.829 60.8667 -127.122 317.529 -135.299 67.5904 -126.278 -894.101 ENERGY: 2920500 6453.6499 12215.3325 5005.6917 228.1134 -113221.2446 1001.6801 0.9774 0.0000 35068.7046 -53247.0951 307.2502 -88315.7997 -53057.5529 308.1402 -12371.0950 -276.2289 456874.3371 11.7983 13.6040 SMD 2920600 -16.8181 -4.1738 -23.2503 0 0 -200.69 PRESSURE: 2920600 -12029.5 17.5124 -311.514 17.5124 -11609.9 5.29352 -300.594 5.89926 -12678.9 GPRESSURE: 2920600 491.909 111.21 -156.462 -32.3699 438.804 80.8582 -135.773 145.118 -863.349 PRESSAVG: 2920600 543.063 -150.524 79.394 -150.524 323.92 -41.5927 85.803 -45.4581 -823.738 GPRESSAVG: 2920600 542.845 -153.898 67.4498 -144.116 331.228 -47.4084 78.3884 -43.6723 -819.005 ENERGY: 2920600 6454.5436 12345.7812 5012.2702 252.3752 -113607.1349 1252.1993 1.5442 0.0000 35075.1359 -53213.2852 307.3065 -88288.4211 -53028.0756 308.8341 -12106.1233 22.4545 455444.0326 14.4148 18.3559 SMD 2920700 -17.0907 -4.24419 -23.0992 0 0 -253.524 PRESSURE: 2920700 -11958.2 -233.913 -62.0408 -233.913 -11849.3 -31.0263 -34.9357 -38.7097 -13135 GPRESSURE: 2920700 769.852 -124.82 -39.5083 -112.44 264.451 56.936 -109.233 143.298 -1173.04 PRESSAVG: 2920700 586.005 -170.95 -11.8905 -170.95 320.382 -76.3574 4.84042 -74.8905 -971.995 GPRESSAVG: 2920700 582.67 -162.213 4.17508 -173.692 322.507 -79.1637 9.65571 -77.4405 -971.771 ENERGY: 2920700 6508.4982 12251.3004 5024.1697 234.9514 -113505.6120 1082.9707 1.0516 0.0000 35105.4264 -53297.2436 307.5719 -88402.6699 -53119.1189 309.0624 -12314.1737 -46.2455 456059.1442 -21.8695 -22.1977 SMD 2920800 -16.4754 -4.23715 -23.261 0 0 -197.679 PRESSURE: 2920800 -11703.4 -262.142 105.724 -262.142 -11749 540.357 115.342 542.089 -12974.8 GPRESSURE: 2920800 882.167 -155.122 172.146 -115.234 487.123 657.426 139.539 352.417 -409.073 PRESSAVG: 2920800 796.286 -196.661 84.694 -196.661 276.958 28.2647 102.481 24.3486 -979.622 GPRESSAVG: 2920800 790.469 -197.714 70.8133 -184.63 272.462 29.579 106.959 24.2669 -976.479 ENERGY: 2920800 6362.0073 12212.9137 5050.3459 243.7921 -113887.3544 1474.2763 1.1083 0.0000 35294.1769 -53248.7340 309.2256 -88542.9109 -53061.6068 308.9377 -12142.4014 320.0725 454641.5824 31.2075 28.8176 SMD 2920900 -16.4318 -4.30082 -23.7433 0 0 -30.4575 PRESSURE: 2920900 -12429 -442.045 346.837 -442.045 -11962.3 155.014 353.324 157.446 -13293.3 GPRESSURE: 2920900 26.6411 -356.23 160.758 -252.717 179.136 257.028 310.163 337.735 -1230.09 PRESSAVG: 2920900 618.648 -134.313 0.585798 -134.313 327.757 73.817 7.87472 74.1104 -994.269 GPRESSAVG: 2920900 614.848 -127.759 -1.12923 -131.044 327.45 71.264 11.2151 75.2047 -994.359 ENERGY: 2920900 6371.0061 12279.1218 5031.4220 261.6403 -113506.2623 1143.7693 1.5512 0.0000 35224.9572 -53192.7945 308.6192 -88417.7517 -53005.5095 309.3406 -12561.5587 -341.4379 456301.0014 -15.9546 -17.3536 SMD 2921000 -16.874 -3.97417 -23.8392 0 -0 2.48641 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2921000 -10986.6 -57.618 284.44 -57.618 -11548.5 -76.3743 310.508 -95.9771 -12808.1 GPRESSURE: 2921000 1384.4 -19.741 322.796 52.4365 918.744 92.7576 22.6684 -127.21 -558.735 PRESSAVG: 2921000 715.059 -133.627 -23.1962 -133.627 334.678 47.7174 -9.56582 38.9828 -994.392 GPRESSAVG: 2921000 715.439 -140.075 -7.07226 -141.66 331.091 52.7505 -23.585 43.8334 -994.974 TIMING: 2921000 CPU: 38121.9, 0.0229079/step Wall: 38121.9, 0.0229079/step, 27.604 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2921000 6470.7393 12080.3487 5002.0747 242.5043 -113716.5268 1405.5795 1.8850 0.0000 35168.1489 -53345.2464 308.1214 -88513.3953 -53167.5755 309.1636 -11781.0576 581.4684 453939.0057 18.4483 17.1853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2921000 WRITING COORDINATES TO DCD FILE AT STEP 2921000 WRITING COORDINATES TO RESTART FILE AT STEP 2921000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2921000 FINISHED WRITING RESTART VELOCITIES SMD 2921100 -16.816 -4.0002 -23.9768 0 -0 49.9479 PRESSURE: 2921100 -12041.5 -566.529 -176.224 -566.529 -12035.3 56.2587 -167.069 58.031 -13317.3 GPRESSURE: 2921100 242.215 -264.097 -116.446 -379.889 -114.226 94.1648 -71.9218 30.1553 -1251.02 PRESSAVG: 2921100 682.77 -94.5913 136.032 -94.5913 315.835 17.8156 149.683 9.40964 -1100.11 GPRESSAVG: 2921100 691.351 -94.1198 120.821 -90.9344 314.193 23.3444 155.061 -0.569577 -1101.53 ENERGY: 2921100 6397.6547 12179.1748 4981.8594 239.9191 -113583.6373 1122.5672 1.7814 0.0000 35307.3412 -53353.3395 309.3410 -88660.6807 -53165.7202 309.1304 -12464.7221 -374.3424 455314.7022 -33.8356 -31.9965 SMD 2921200 -16.7027 -4.00862 -23.8201 0 0 -4.83525 PRESSURE: 2921200 -11494.8 -78.2069 350.59 -78.2069 -12182.5 -28.1549 360.425 -32.2325 -13737.5 GPRESSURE: 2921200 418.397 13.3008 18.1563 64.2021 32.3767 -203.268 168.381 -49.3407 -1437.48 PRESSAVG: 2921200 766.193 -140.671 24.9439 -140.671 396.295 8.81039 33.1833 5.88696 -1084.98 GPRESSAVG: 2921200 765.345 -151.039 27.6164 -144.294 400.007 0.707338 40.5701 16.9353 -1078.65 ENERGY: 2921200 6401.4530 12148.0991 4960.7630 255.0050 -113661.1141 1251.6308 0.9570 0.0000 35270.9648 -53372.2413 309.0223 -88643.2061 -53180.9450 308.4013 -12471.6009 -328.9032 455305.9182 25.8363 28.9001 SMD 2921300 -16.4411 -4.15505 -23.8457 0 -0 3.73413 PRESSURE: 2921300 -11030.1 170.626 205.659 170.626 -11981.3 -175.583 223.797 -173.248 -13569.8 GPRESSURE: 2921300 1086.1 73.7727 -8.32525 197.276 483.74 -89.7348 -32.4592 -20.512 -1244.64 PRESSAVG: 2921300 771.521 -82.3636 100.181 -82.3636 322.803 24.9853 112.672 23.3353 -1185.16 GPRESSAVG: 2921300 776.302 -74.6852 111.376 -88.8606 331.088 33.3288 107.709 13.679 -1186.13 ENERGY: 2921300 6351.6675 12038.2450 4992.2916 249.8552 -113706.5765 1377.2467 2.0334 0.0000 35330.9351 -53364.3021 309.5477 -88695.2372 -53171.6626 308.7310 -12193.7181 108.4010 455551.9472 -30.2802 -26.2465 SMD 2921400 -16.6344 -4.4286 -23.4673 0 0 -128.081 PRESSURE: 2921400 -11780.3 -581.497 246.574 -581.497 -12092.9 71.7618 264.115 71.8029 -13310.3 GPRESSURE: 2921400 941.994 -260.694 49.9191 -423.547 473.449 184.372 143.506 185.537 -1184.01 PRESSAVG: 2921400 778.339 -107.013 153.459 -107.013 427.727 15.9067 170.562 17.0216 -1176.18 GPRESSAVG: 2921400 778.043 -107.196 150.34 -107.834 425.966 10.1259 168.025 19.2171 -1182.11 ENERGY: 2921400 6446.7382 12224.3735 5007.7741 228.0845 -113982.6802 1318.5165 1.9114 0.0000 35350.5267 -53404.7552 309.7193 -88755.2819 -53218.7047 308.5359 -12394.4782 77.1426 453492.1403 9.9624 7.3000 SMD 2921500 -17.0433 -4.31995 -23.505 0 0 -115.341 PRESSURE: 2921500 -11217.2 -378.938 67.5773 -378.938 -11615.7 -28.8569 86.0306 -40.2802 -13148.4 GPRESSURE: 2921500 1264.89 -155.734 -128.718 -156.845 780.914 -99.7977 -2.18789 9.47945 -870.337 PRESSAVG: 2921500 792.252 -122.047 6.56584 -122.047 398.927 -31.2975 26.2169 -34.5921 -1230.3 GPRESSAVG: 2921500 791.461 -128.493 0.390819 -116.382 392.484 -39.0548 32.0298 -27.5787 -1233.13 ENERGY: 2921500 6443.5232 12226.3540 5004.3946 252.9458 -113899.9317 1522.3926 2.6123 0.0000 34993.3214 -53454.3879 306.5897 -88447.7093 -53274.0189 308.5342 -11993.7475 391.8237 453705.0003 -13.0411 -16.3944 SMD 2921600 -16.7955 -3.98835 -23.6613 0 0 -61.3757 PRESSURE: 2921600 -12121.7 -105.395 338.756 -105.395 -11893 17.6169 349.615 4.72491 -13636 GPRESSURE: 2921600 296.946 45.4882 279.554 -96.8221 565.874 -3.01385 247.516 46.0248 -1574.89 PRESSAVG: 2921600 763.786 -45.1266 92.5157 -45.1266 525.343 -87.865 107.895 -100.982 -1241.65 GPRESSAVG: 2921600 758.695 -49.1623 94.9865 -52.3302 521.932 -74.1477 107.444 -106.546 -1231.88 ENERGY: 2921600 6390.9578 12255.0141 5036.3705 228.1113 -113662.5058 1288.9708 2.6109 0.0000 35056.5128 -53403.9576 307.1434 -88460.4704 -53223.5179 307.7461 -12550.2198 -237.3583 455665.1243 15.8260 16.2492 SMD 2921700 -16.5364 -3.97431 -23.9519 0 -0 39.2104 PRESSURE: 2921700 -12042.6 -421.684 -76.4138 -421.684 -11972.1 -447.7 -72.568 -442.819 -13753.2 GPRESSURE: 2921700 442.662 -143.306 92.4885 -222.063 380.564 -314.958 -89.1458 -204.355 -1523.97 PRESSAVG: 2921700 718.336 -106.278 143.035 -106.278 559.155 38.6503 158.915 26.3373 -1234.71 GPRESSAVG: 2921700 720.819 -105.392 142.913 -95.7635 563.832 29.6204 153.922 24.3105 -1245.22 ENERGY: 2921700 6461.2079 12186.3727 5033.5751 245.5628 -113695.9765 1305.8447 2.8044 0.0000 35180.3489 -53280.2599 308.2283 -88460.6088 -53101.8954 307.7888 -12589.2727 -233.5806 456073.7400 14.2600 13.1440 SMD 2921800 -16.6166 -4.2368 -23.84 0 0 -0.0155454 PRESSURE: 2921800 -11488.2 -105.63 -48.2248 -105.63 -11639.8 -105.24 -40.8661 -97.7402 -13233.7 GPRESSURE: 2921800 796.993 -80.0839 -147.394 11.894 583.119 35.2781 -5.742 0.561669 -1122.28 PRESSAVG: 2921800 694.479 -155.96 114.749 -155.96 612.3 -90.5371 119.05 -85.1033 -1258.36 GPRESSAVG: 2921800 687.076 -152.971 104.124 -158.159 612.401 -84.7123 122.344 -71.2905 -1256.84 ENERGY: 2921800 6374.2455 12240.0649 4984.6245 248.7030 -113512.1710 1227.7521 3.0495 0.0000 35205.6922 -53228.0391 308.4504 -88433.7314 -53036.4560 308.7836 -12120.5482 85.9430 455986.1067 16.1397 14.2119 SMD 2921900 -16.6531 -4.46083 -23.4241 0 0 -144.841 PRESSURE: 2921900 -10654.2 91.5306 50.6505 91.5306 -11473.2 -241.865 58.7467 -237.515 -13018.8 GPRESSURE: 2921900 1399.13 53.4447 43.6999 221.853 575.629 -167.63 172.507 -177.486 -955.258 PRESSAVG: 2921900 775.293 -90.3494 33.0273 -90.3494 430.972 -132.118 42.1765 -126.688 -1161.4 GPRESSAVG: 2921900 772.773 -87.2861 38.9564 -97.7638 436.537 -135.977 42.2218 -133.794 -1163.43 ENERGY: 2921900 6416.7679 12170.3693 4982.3420 234.9628 -113586.3938 1460.9712 2.3696 0.0000 35133.7251 -53184.8859 307.8198 -88318.6109 -52999.1517 308.9815 -11715.3842 339.8337 455442.7315 14.9551 15.2948 SMD 2922000 -16.689 -4.72127 -23.4996 0 0 -118.963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2922000 -11856.1 5.97729 149.05 5.97729 -12027.9 -245.203 160.021 -246.756 -13533.2 GPRESSURE: 2922000 443.946 -144.449 241.898 103.194 230.121 -137.561 177.374 -143.943 -1524.64 PRESSAVG: 2922000 773.452 13.4203 26.0984 13.4203 331.173 -47.0414 35.8171 -43.2748 -1178.98 GPRESSAVG: 2922000 783.664 -5.24868 35.8361 19.8606 322.852 -51.9276 49.2273 -48.195 -1169.31 TIMING: 2922000 CPU: 38144.8, 0.0229633/step Wall: 38144.8, 0.0229633/step, 27.6644 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2922000 6436.6519 12153.9760 4984.7773 235.2842 -113652.5272 1320.1246 2.3223 0.0000 35241.7964 -53277.5946 308.7667 -88519.3910 -53096.1616 308.8111 -12472.4073 -283.5254 456353.1482 -24.7863 -20.9311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2922000 WRITING COORDINATES TO DCD FILE AT STEP 2922000 WRITING COORDINATES TO RESTART FILE AT STEP 2922000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2922000 FINISHED WRITING RESTART VELOCITIES SMD 2922100 -16.4697 -4.92032 -23.655 0 0 -65.2936 PRESSURE: 2922100 -11253.9 -237.363 177.582 -237.363 -12348 -239.28 184.59 -243.499 -13041 GPRESSURE: 2922100 1339.42 49.6912 -22.5278 24.8528 172.6 -58.5356 61.5496 -122.043 -794.054 PRESSAVG: 2922100 788.464 -104.537 81.9527 -104.537 240.324 -38.5222 88.9248 -41.6944 -1057.6 GPRESSAVG: 2922100 781.886 -90.1916 81.7195 -102.11 250.76 -37.6621 67.2441 -34.8271 -1059.64 ENERGY: 2922100 6350.0329 12188.7498 5001.3356 276.1672 -113524.2132 1200.8671 2.5953 0.0000 35260.9345 -53243.5308 308.9344 -88504.4653 -53054.5544 308.4714 -12214.3201 239.3219 454844.1525 -9.6037 -8.9992 SMD 2922200 -16.4196 -4.77725 -23.5192 0 0 -112.82 PRESSURE: 2922200 -11375.5 -234.253 438.04 -234.253 -12275 -402.954 447.806 -404.502 -13031.5 GPRESSURE: 2922200 1135.08 153.987 380.443 -32.3707 193.289 -204.071 360.284 -0.916743 -764.13 PRESSAVG: 2922200 783.571 -170.689 137.401 -170.689 238.157 -121.171 147.522 -124.606 -934.462 GPRESSAVG: 2922200 778.73 -161.306 130.11 -175.28 237.107 -127.475 158.19 -125.598 -936.493 ENERGY: 2922200 6393.3516 12120.4414 5030.6974 237.4957 -113631.6628 1426.6011 2.3038 0.0000 35160.1636 -53260.6083 308.0515 -88420.7719 -53074.2197 308.4117 -12227.3318 188.0809 455511.2473 29.0883 26.4479 SMD 2922300 -16.6343 -4.83971 -23.8335 0 0 -3.98359 PRESSURE: 2922300 -11892.1 -452.719 397.714 -452.719 -12723.1 -268.74 400.294 -268.825 -14122.1 GPRESSURE: 2922300 240.593 -206.544 418.213 -207.108 -256.7 -50.6175 141.44 -67.6527 -1777.25 PRESSAVG: 2922300 840.569 -127.807 226.569 -127.807 185.458 -88.6443 231.372 -87.9102 -1092.47 GPRESSAVG: 2922300 840.946 -144.017 230.376 -125.838 186.558 -73.6355 238.835 -93.4572 -1095.55 ENERGY: 2922300 6312.9472 12227.8541 5039.5919 251.0863 -113674.8595 1207.6064 3.5016 0.0000 35315.2530 -53317.0190 309.4103 -88632.2720 -53127.0066 308.5141 -12912.4278 -597.7858 455684.4298 -22.1477 -22.6831 SMD 2922400 -16.3663 -4.57015 -23.9244 0 -0 27.2489 PRESSURE: 2922400 -10758.9 -439.246 -212.217 -439.246 -11959.2 107.626 -208.667 116.565 -13800.6 GPRESSURE: 2922400 959.558 -114.188 -152.369 -281.121 364.746 263.047 -73.8734 241.343 -1583.4 PRESSAVG: 2922400 911.619 -142.072 144.323 -142.072 244.929 76.4187 146.524 81.3544 -1118.53 GPRESSAVG: 2922400 910.901 -134.51 136.41 -145.942 229.842 68.173 142.276 91.4538 -1107.82 ENERGY: 2922400 6273.8748 12211.6311 5064.9598 231.0252 -113466.3867 1189.2922 3.3203 0.0000 35068.5624 -53423.7210 307.2489 -88492.2834 -53236.6422 308.3267 -12172.8875 -86.3637 455972.8439 12.6731 10.9735 SMD 2922500 -16.7316 -4.40613 -23.9298 0 -0 28.7785 PRESSURE: 2922500 -11665.3 -304.965 188.087 -304.965 -12148 76.9643 188.946 84.5287 -13069.3 GPRESSURE: 2922500 207.238 -210.104 167.49 -124.166 -207.701 43.1398 125.057 97.7708 -1072.03 PRESSAVG: 2922500 684.683 -122.167 62.8226 -122.167 344.983 43.613 64.4604 53.026 -1017.47 GPRESSAVG: 2922500 682.419 -126.031 70.6583 -122.652 354.704 38.2643 54.9212 46.3209 -1032.42 ENERGY: 2922500 6310.7233 12170.6438 5046.7447 232.6299 -113287.6679 1100.6871 3.8029 0.0000 35070.5798 -53351.8565 307.2666 -88422.4363 -53165.4348 307.5908 -12294.2254 -357.4980 455682.3219 4.0654 1.5687 SMD 2922600 -16.7247 -4.64016 -23.6902 0 0 -54.8188 PRESSURE: 2922600 -11203.2 -156.46 193.876 -156.46 -11601.8 -74.8454 188.506 -86.4408 -12640.4 GPRESSURE: 2922600 570.513 -162.637 72.4175 -138.416 599.575 93.6763 137.969 -62.1284 -386.052 PRESSAVG: 2922600 668.612 -21.9995 70.7236 -21.9995 291.38 -54.4346 68.731 -57.6024 -982.851 GPRESSAVG: 2922600 676.583 -23.7396 66.429 -11.5016 290 -36.1721 66.4441 -67.2064 -975.196 ENERGY: 2922600 6442.7595 12176.9531 5010.2386 234.6992 -113701.9262 1256.6720 4.4836 0.0000 35185.6530 -53390.4672 308.2748 -88576.1202 -53209.8474 308.1807 -11815.0967 261.3453 454605.6332 -7.6196 -2.8710 SMD 2922700 -16.7651 -4.77276 -23.653 0 0 -68.0756 PRESSURE: 2922700 -11094.1 -150.775 -49.1129 -150.775 -12157.8 -44.0858 -62.3772 -43.8544 -13077.2 GPRESSURE: 2922700 601.981 -118.082 -161.4 -57.3716 226.389 -225.574 -5.62831 80.6524 -982.317 PRESSAVG: 2922700 657.392 -4.41607 36.0381 -4.41607 416.661 34.5278 26.5618 29.5088 -1038.57 GPRESSAVG: 2922700 659.596 -5.29645 41.2537 -14.2005 421.729 28.8801 36.9894 34.823 -1037.03 ENERGY: 2922700 6442.2215 12195.5543 4964.2818 243.3618 -113288.8906 966.3112 4.5675 0.0000 35067.3432 -53405.2494 307.2383 -88472.5926 -53218.9077 308.3109 -12109.7055 -51.3158 455402.0795 11.8276 14.7643 SMD 2922800 -16.5107 -4.59612 -23.9043 0 -0 18.873 PRESSURE: 2922800 -11622.3 -69.9746 269.631 -69.9746 -12213.6 -87.5586 260.727 -82.7659 -12686 GPRESSURE: 2922800 580.498 -38.9253 38.2888 -98.2172 475.803 157.966 190.35 7.15907 -692.297 PRESSAVG: 2922800 577.124 -46.4013 74.8761 -46.4013 332.145 35.1505 66.751 38.0797 -962.491 GPRESSAVG: 2922800 580.117 -42.3364 72.8758 -48.1498 331.946 30.426 63.5758 37.2806 -966.637 ENERGY: 2922800 6379.3741 12195.8330 5044.1035 258.7863 -113578.3593 1272.4138 3.0227 0.0000 35077.0672 -53347.7587 307.3234 -88424.8259 -53153.9236 307.1739 -12173.9432 121.3345 454480.9939 -17.7405 -18.1912 SMD 2922900 -16.7962 -3.8866 -23.6905 0 0 -55.7603 PRESSURE: 2922900 -12073.9 307.733 371.392 307.733 -11894.9 -134.504 381.663 -137.964 -12928.2 GPRESSURE: 2922900 687.605 125.391 186.041 88.0554 743.593 133.68 315.415 -65.2244 -777.101 PRESSAVG: 2922900 597.027 -28.2312 32.7547 -28.2312 445.054 47.4179 27.1822 51.9283 -1068.86 GPRESSAVG: 2922900 598.228 -31.3515 29.6911 -23.3793 444.927 45.6174 28.0579 51.5157 -1058.92 ENERGY: 2922900 6382.2333 12375.3563 5041.5670 258.0020 -113813.3131 1244.4614 2.9287 0.0000 35205.5266 -53303.2377 308.4489 -88508.7643 -53116.0532 308.3319 -12298.9626 218.0325 454212.9000 -8.9258 -5.2544 SMD 2923000 -16.8163 -4.58202 -23.8787 0 -0 9.2647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2923000 -12067.6 -134.182 5.77579 -134.182 -12186.7 -78.3994 0.588009 -70.1089 -13747.6 GPRESSURE: 2923000 422.655 -43.2555 -129.72 -32.0442 81.273 27.9841 50.3493 19.3741 -1634.01 PRESSAVG: 2923000 636.737 -86.716 53.2519 -86.716 324.539 165.802 51.97 169.562 -928.507 GPRESSAVG: 2923000 639.019 -82.3845 55.2858 -87.6696 317.063 156.714 43.1362 181.724 -943.915 TIMING: 2923000 CPU: 38167.8, 0.0229711/step Wall: 38167.8, 0.0229711/step, 27.6674 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2923000 6474.0335 12257.5674 4999.0289 246.6437 -113534.8429 999.2692 2.1513 0.0000 35128.3170 -53427.8320 307.7725 -88556.1490 -53236.8196 308.3187 -12667.2762 -376.6945 455487.8656 10.9228 4.0559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2923000 WRITING COORDINATES TO DCD FILE AT STEP 2923000 WRITING COORDINATES TO RESTART FILE AT STEP 2923000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2923000 FINISHED WRITING RESTART VELOCITIES SMD 2923100 -17.0476 -4.58016 -23.6878 0 0 -57.4031 PRESSURE: 2923100 -11860.1 -6.11401 217.797 -6.11401 -11963.5 345.516 218.636 352.193 -12971.5 GPRESSURE: 2923100 644.34 -78.0413 15.359 -124.055 274.941 290.733 117.869 488.804 -824.78 PRESSAVG: 2923100 691.171 -96.3244 80.735 -96.3244 337.234 92.5516 78.113 102.646 -1027.99 GPRESSAVG: 2923100 676.682 -86.3704 82.5101 -100.627 334.121 92.4104 93.597 102.183 -1018.39 ENERGY: 2923100 6433.3617 12224.3867 4968.4110 236.7484 -113919.6224 1359.6860 1.8899 0.0000 35304.0933 -53391.0454 309.3125 -88695.1387 -53195.8776 309.2001 -12265.0487 31.5003 454712.9493 0.1389 -2.5299 SMD 2923200 -16.9606 -4.24819 -23.9013 0 -0 16.4319 PRESSURE: 2923200 -11225.6 -473.925 500.991 -473.925 -11320.4 120.838 501.326 123.507 -13247.6 GPRESSURE: 2923200 1358.57 -330.704 108.126 -364.358 879.95 186.646 323.529 82.4298 -1200.66 PRESSAVG: 2923200 590.229 -102.211 155.276 -102.211 374.512 107.702 157.06 111.974 -939.384 GPRESSAVG: 2923200 604.079 -118.267 142.551 -88.8793 374.704 123.821 157.306 105.361 -937.19 ENERGY: 2923200 6284.5979 12309.8645 5057.5829 218.2655 -113814.4200 1440.2596 2.6075 0.0000 35135.5510 -53365.6911 307.8358 -88501.2420 -53177.8442 308.8987 -11931.1974 345.9538 454828.5512 8.4525 13.8646 LDB: ============= START OF LOAD BALANCING ============== 38180.1 LDB: ============== END OF LOAD BALANCING =============== 38180.1 SMD 2923300 -16.7137 -4.03041 -24.0345 0 -0 62.3721 PRESSURE: 2923300 -11640.7 -430.433 110.207 -430.433 -11617.2 600.652 107.281 595.801 -13225.9 GPRESSURE: 2923300 508.257 -191.194 123.957 -201.194 522.547 619.983 257.743 452.757 -1144.74 PRESSAVG: 2923300 533.138 -60.9152 195.133 -60.9152 360.275 211.312 194.045 209.415 -897.094 GPRESSAVG: 2923300 529.46 -60.3707 201.198 -72.6158 362.858 209.92 195.148 207.3 -905.918 ENERGY: 2923300 6452.2663 12247.8502 5018.2295 239.2743 -113529.9605 1044.6328 4.2322 0.0000 35228.0502 -53295.4249 308.6463 -88523.4752 -53110.5416 309.2154 -12161.2634 -37.9783 455005.9629 -1.2268 -4.5333 LDB: ============= START OF LOAD BALANCING ============== 38182.4 LDB: TIME 38182.4 LOAD: AVG 1.51235 MAX 1.5583 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2293 LDB: TIME 38182.4 LOAD: AVG 1.51235 MAX 1.5583 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2293 LDB: ============== END OF LOAD BALANCING =============== 38182.4 SMD 2923400 -16.8016 -4.62032 -23.5032 0 0 -122.557 PRESSURE: 2923400 -11418.5 -115.797 -286.568 -115.797 -11317.2 -76.4073 -292.926 -80.5373 -12751.3 GPRESSURE: 2923400 1134.73 143.384 -55.8373 2.77444 960.919 90.9552 -173.079 60.8804 -600.826 PRESSAVG: 2923400 625.254 -82.4195 47.6876 -82.4195 380.771 136.341 39.8938 130.387 -1070.36 GPRESSAVG: 2923400 626.909 -72.5838 55.7227 -75.6614 380.071 133.797 32.0407 131.178 -1065.13 ENERGY: 2923400 6424.4742 12284.8019 5033.6945 250.1473 -113764.3675 1208.3313 3.0667 0.0000 35287.0106 -53272.8410 309.1628 -88559.8516 -53086.5026 309.6874 -11829.0338 498.2730 453331.0168 -21.4457 -19.3839 SMD 2923500 -16.5452 -4.9878 -23.445 0 0 -143.139 PRESSURE: 2923500 -11951.2 -77.0533 -108.71 -77.0533 -11496.6 -187.154 -111.815 -189.234 -13080.5 GPRESSURE: 2923500 706.776 73.1821 -134.334 16.857 545.759 -55.647 -40.4357 -8.44562 -1088.96 PRESSAVG: 2923500 761.876 5.78878 -38.3194 5.78878 403.83 99.7302 -42.6255 95.7721 -1111.82 GPRESSAVG: 2923500 754.482 -2.93467 -38.8672 2.46583 409.285 93.958 -54.2263 104.278 -1112.61 ENERGY: 2923500 6402.3715 12285.3773 5007.2256 256.4070 -113450.6734 1034.9809 1.3366 0.0000 35148.4455 -53314.5291 307.9488 -88462.9746 -53129.8033 309.1790 -12176.1126 54.5249 454796.6161 17.9613 17.0533 SMD 2923600 -16.7578 -5.3541 -23.8459 0 0 -4.19871 PRESSURE: 2923600 -11557.5 -114.497 -109.563 -114.497 -11884.7 -76.2336 -114.535 -79.2094 -12836.1 GPRESSURE: 2923600 768.562 -90.3621 -34.1217 63.5122 236.459 85.3418 -68.0383 2.43479 -909.062 PRESSAVG: 2923600 687.448 -25.4583 49.768 -25.4583 282.428 111.336 47.012 109.499 -1006.5 GPRESSAVG: 2923600 688.473 -19.6265 43.9532 -39.1578 281.038 101.714 47.874 105.141 -1007.37 ENERGY: 2923600 6365.3718 12140.0583 5043.2406 273.4182 -113724.0443 1244.5977 1.9141 0.0000 35328.5694 -53326.8742 309.5270 -88655.4436 -53145.3746 309.1906 -12092.7780 31.9862 454935.4477 -12.2067 -12.6181 SMD 2923700 -16.9815 -4.90734 -23.7172 0 0 -49.2744 PRESSURE: 2923700 -11623.5 -71.5788 154.357 -71.5788 -11819.2 45.1256 154.535 43.0812 -13262.6 GPRESSURE: 2923700 731.342 212.98 161.106 7.68225 492.417 183.065 199.507 228.85 -1208.58 PRESSAVG: 2923700 670.364 29.3705 58.8371 29.3705 384.808 123.186 57.615 122.01 -1020.02 GPRESSAVG: 2923700 673.202 33.7969 66.5364 43.7823 384.412 138.691 59.5861 118.667 -1016.03 ENERGY: 2923700 6412.2753 12300.5027 5064.2314 248.1490 -113896.7375 1377.2847 1.5211 0.0000 35165.4655 -53327.3078 308.0979 -88492.7733 -53144.7367 308.9170 -12235.0831 5.0599 455182.9957 11.7167 13.8616 SMD 2923800 -16.8032 -5.11846 -23.4573 0 0 -139.907 PRESSURE: 2923800 -12102.7 -394.452 0.661824 -394.452 -12394 -63.4853 0.826842 -74.1499 -13777.9 GPRESSURE: 2923800 203.438 -184.596 -220.92 -236.203 84.7261 -4.92966 -177.474 56.8356 -1350.09 PRESSAVG: 2923800 611.017 -95.9893 25.3777 -95.9893 475.18 40.004 23.1974 33.5494 -1017.75 GPRESSAVG: 2923800 613.66 -109.808 20.9662 -99.62 474.813 39.7185 34.0876 40.7243 -1017.07 ENERGY: 2923800 6450.7282 12146.1348 5013.5067 241.0204 -113467.9280 1253.8505 2.3310 0.0000 35162.3861 -53197.9703 308.0710 -88360.3564 -53012.0528 308.5262 -12758.1724 -353.9768 456890.6323 22.8142 23.7997 SMD 2923900 -16.6414 -5.07753 -23.329 0 0 -184.812 PRESSURE: 2923900 -11623.5 -210.715 25.0925 -210.715 -11896 -12.6086 26.6088 -25.0478 -13628.5 GPRESSURE: 2923900 680.315 127.029 -156.189 -1.36241 406.6 48.5333 -68.7212 -95.0431 -1328.04 PRESSAVG: 2923900 634.256 -52.0359 36.2717 -52.0359 416.147 70.54 39.2442 56.5697 -1106.99 GPRESSAVG: 2923900 627.763 -32.4728 31.4614 -52.5221 414.234 69.6621 33.0658 48.0934 -1110.52 ENERGY: 2923900 6566.0819 12298.7189 4970.9094 259.3907 -113614.8867 1293.3747 2.3001 0.0000 35084.8511 -53139.2599 307.3916 -88224.1110 -52955.9172 308.9817 -12382.6558 -80.3751 456665.8116 -18.8620 -22.8415 SMD 2924000 -16.625 -4.84344 -23.672 0 0 -65.9907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2924000 -11859.9 -242.105 -146.917 -242.105 -12047.9 162.017 -147.638 150.629 -13096.5 GPRESSURE: 2924000 607.807 -170.076 -34.5306 -64.1035 354.128 105.684 71.9172 -19.4049 -875.551 PRESSAVG: 2924000 611.51 -46.4974 16.8459 -46.4974 467.294 91.9815 15.596 77.7106 -1075.61 GPRESSAVG: 2924000 616.634 -63.0893 27.9732 -44.7508 473.531 92.6353 17.4023 69.3074 -1082.22 TIMING: 2924000 CPU: 38190.8, 0.0230207/step Wall: 38190.8, 0.0230207/step, 27.7207 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2924000 6384.8215 12240.2196 5019.0107 255.2458 -113223.4503 1081.1320 1.8951 0.0000 35133.4740 -53107.6515 307.8176 -88241.1256 -52921.4812 309.6523 -12334.7471 28.7945 456198.7739 1.0651 2.6473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2924000 WRITING COORDINATES TO DCD FILE AT STEP 2924000 WRITING COORDINATES TO RESTART FILE AT STEP 2924000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2924000 FINISHED WRITING RESTART VELOCITIES SMD 2924100 -16.5361 -4.73322 -23.5832 0 0 -97.1905 PRESSURE: 2924100 -11419.2 -593.92 -212.915 -593.92 -11192.9 -305.865 -216.181 -309.195 -13246.7 GPRESSURE: 2924100 883.291 -148.516 123.368 -282.713 836.211 -268.909 -6.46976 -115.753 -918.269 PRESSAVG: 2924100 690.015 -11.706 11.2002 -11.706 414.363 -4.28487 9.66747 -11.3728 -1144.86 GPRESSAVG: 2924100 690.038 -12.5111 17.1689 -10.6067 415.879 -11.618 9.17595 7.42101 -1153.53 ENERGY: 2924100 6336.7659 12451.9986 5036.8169 246.7311 -113839.1009 1550.8093 1.2376 0.0000 34977.1320 -53237.6095 306.4479 -88214.7415 -53056.7511 308.1460 -11952.9180 267.0780 454780.9131 -13.4931 -15.8717 SMD 2924200 -16.7654 -4.30963 -23.8606 0 0 -1.18129 PRESSURE: 2924200 -11459.7 -311.295 4.37602 -311.295 -11264.2 153.076 -0.499886 153.897 -13257.8 GPRESSURE: 2924200 575.739 -1.69602 72.6239 -93.8276 760.145 -215.797 113.283 121.908 -1141.27 PRESSAVG: 2924200 702.349 0.304523 29.3124 0.304523 562.604 165.893 23.1296 163.669 -1192.49 GPRESSAVG: 2924200 694.869 3.73934 19.0393 -4.84618 557.374 164.552 26.6663 161.153 -1183.22 ENERGY: 2924200 6523.7531 12204.2824 4999.6340 248.7578 -113514.6044 1194.5060 1.1591 0.0000 35122.8898 -53219.6223 307.7249 -88342.5120 -53041.1943 309.2447 -11993.9023 64.8725 455185.9145 24.1536 23.0068 SMD 2924300 -16.7596 -4.02864 -24.1075 0 -0 84.2388 PRESSURE: 2924300 -11922.9 237.098 -138.94 237.098 -11909.5 77.9319 -141.192 73.2181 -13439.6 GPRESSURE: 2924300 584.964 178.793 -65.0569 204.405 426.251 26.5753 -21.3771 -21.3765 -1381.11 PRESSAVG: 2924300 726.464 4.13697 37.3507 4.13697 459.398 52.0086 32.2004 52.803 -1149.1 GPRESSAVG: 2924300 732.535 4.37044 34.9098 9.96439 464.456 63.4411 29.3328 36.9366 -1143.81 ENERGY: 2924300 6412.4605 12225.8424 4958.2443 239.3490 -113468.0612 1189.0513 0.5922 0.0000 35321.7010 -53120.8205 309.4668 -88442.5215 -52935.9342 309.6060 -12423.9925 -123.2975 455791.8615 12.2531 17.7253 SMD 2924400 -17.2345 -4.35678 -23.9934 0 -0 44.2527 PRESSURE: 2924400 -11790.8 40.5133 93.1329 40.5133 -12084.3 365.037 89.0935 363.865 -13104.2 GPRESSURE: 2924400 676.243 -16.5262 66.2978 -132.976 368.146 199.046 82.0247 175.667 -1179.83 PRESSAVG: 2924400 653.632 -2.82489 -70.8119 -2.82489 445.481 50.3603 -70.1169 47.8485 -1170.21 GPRESSAVG: 2924400 658.677 -9.33906 -72.4334 -3.87223 444.298 50.8103 -66.1784 58.3734 -1171.64 ENERGY: 2924400 6357.7427 12272.3896 5006.8519 242.1884 -113044.5379 1051.5928 0.8546 0.0000 34909.7554 -53203.1625 305.8576 -88112.9179 -53020.2959 308.4116 -12326.4656 -45.1481 455925.6042 -23.6971 -22.8868 SMD 2924500 -17.3807 -4.68045 -24.0476 0 -0 62.7522 PRESSURE: 2924500 -11931.6 -203.696 235.773 -203.696 -12107.5 564.132 236.556 570.063 -13723.7 GPRESSURE: 2924500 527.578 -89.5796 98.34 -73.9571 216.803 456.772 327.468 395.959 -1439.63 PRESSAVG: 2924500 622.127 -39.0173 -31.2204 -39.0173 333.493 84.5829 -30.0976 87.1611 -932.806 GPRESSAVG: 2924500 617.711 -30.672 -26.2763 -37.0616 328.657 83.5252 -39.0102 88.8125 -937.329 ENERGY: 2924500 6396.7354 12305.1682 5032.0551 245.2733 -113618.3121 1345.7405 1.4042 0.0000 35177.0639 -53114.8715 308.1996 -88291.9353 -52931.7023 308.9017 -12587.5937 -231.7499 456048.2004 7.6048 3.0131 SMD 2924600 -16.9469 -4.71138 -23.9826 0 -0 39.8078 PRESSURE: 2924600 -11432.8 -265.387 -164.754 -265.387 -12023.7 485.252 -167.088 484.593 -13081.4 GPRESSURE: 2924600 630.482 -96.452 63.3476 -285.544 228.477 383.819 38.6393 203.188 -875.665 PRESSAVG: 2924600 665.896 -45.5054 -16.0037 -45.5054 350.24 186.133 -17.0697 189.793 -906.799 GPRESSAVG: 2924600 653.999 -45.0991 -19.5849 -48.9022 357.81 179.717 -5.17286 195.146 -910.594 ENERGY: 2924600 6391.1423 12206.8311 4972.6850 239.0138 -113473.7026 1177.7608 1.0859 0.0000 35313.4850 -53171.6987 309.3948 -88485.1837 -52982.3440 309.3567 -12179.2943 -5.5687 455515.1796 36.4460 33.7383 SMD 2924700 -16.5249 -4.72112 -23.6759 0 0 -67.071 PRESSURE: 2924700 -11178.9 -91.1657 144.758 -91.1657 -11964.7 374.782 142.669 381.354 -13656.6 GPRESSURE: 2924700 808.244 -180.396 104.162 76.7852 305.369 214.953 3.81505 174.334 -1557.15 PRESSAVG: 2924700 723.14 8.85581 -61.153 8.85581 336.481 174.786 -61.7541 174.871 -1105.82 GPRESSAVG: 2924700 725.424 4.4821 -51.9164 8.7882 338.13 179.441 -69.6695 165.258 -1092.61 ENERGY: 2924700 6334.7263 12279.3039 5031.4138 234.0682 -113569.5457 1178.4254 0.8645 0.0000 35342.1692 -53168.5746 309.6461 -88510.7437 -52979.6965 308.7139 -12266.7411 -147.8445 455499.6254 -15.3998 -9.6864 SMD 2924800 -16.8151 -4.44194 -23.7395 0 0 -45.3453 PRESSURE: 2924800 -11725.6 8.28592 71.6233 8.28592 -11962.1 -135.407 73.2403 -129.478 -13476.7 GPRESSURE: 2924800 647.144 -1.13997 2.88463 63.0283 307.765 -81.4528 230.208 -173.666 -1354.57 PRESSAVG: 2924800 779.093 64.3739 -18.1007 64.3739 243.261 160.502 -19.0119 166.333 -977.722 GPRESSAVG: 2924800 778.304 61.8161 -21.9239 67.0289 243.634 163.278 -22.0823 165.748 -984.676 ENERGY: 2924800 6387.1649 12208.5610 4989.9936 239.9392 -113763.5453 1238.2495 1.1113 0.0000 35547.4676 -53151.0581 311.4448 -88698.5257 -52958.7491 309.4447 -12388.1495 -133.2202 454784.7167 14.8775 12.4205 SMD 2924900 -17.0541 -3.94548 -23.8426 0 0 -9.85979 PRESSURE: 2924900 -11794.1 -146.767 -121.832 -146.767 -12195.3 -46.6853 -107.397 -55.4059 -13372.7 GPRESSURE: 2924900 493.395 -148.352 -22.4956 2.52415 119.583 76.4652 26.6183 134.757 -1167.65 PRESSAVG: 2924900 713.066 4.80218 71.6085 4.80218 352.264 154.227 75.7306 159.746 -1018.68 GPRESSAVG: 2924900 718.722 -0.0207101 55.6057 3.27545 350.761 148.696 82.0527 171.169 -1015.65 ENERGY: 2924900 6445.8652 12262.0208 4981.1239 246.9609 -113581.8502 1435.2107 1.3585 0.0000 35123.2977 -53086.0125 307.7285 -88209.3102 -52899.8155 308.8198 -12454.0003 -184.8891 454834.0778 15.5516 17.9446 SMD 2925000 -16.9252 -3.87642 -23.7224 0 0 -51.9654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2925000 -11430.8 -55.291 -413.884 -55.291 -12092 -168.512 -411.338 -170.911 -12201.6 GPRESSURE: 2925000 1022.35 -20.4392 -273.681 106.263 302.742 -171.176 -256.03 134.497 -229.437 PRESSAVG: 2925000 683.531 2.52122 -11.9572 2.52122 352.725 157.968 2.67936 147.638 -1064.43 GPRESSAVG: 2925000 687.624 16.908 0.626412 3.39284 348.978 164.578 -6.14301 136.808 -1059.96 TIMING: 2925000 CPU: 38213.8, 0.0229522/step Wall: 38213.8, 0.0229522/step, 27.6319 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2925000 6351.7964 12246.4441 4991.8001 227.9000 -113709.0590 1444.5023 1.7074 0.0000 35363.9511 -53080.9576 309.8369 -88444.9087 -52893.0680 308.6789 -11908.1429 365.2182 454787.0992 -9.3902 -7.7875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2925000 WRITING COORDINATES TO DCD FILE AT STEP 2925000 WRITING COORDINATES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART VELOCITIES SMD 2925100 -17.1119 -3.87577 -23.9226 0 -0 17.2139 PRESSURE: 2925100 -11917.7 -95.2719 104.893 -95.2719 -12698.3 280.771 141.209 264.352 -13711.5 GPRESSURE: 2925100 584.149 -96.2693 77.5438 -21.7587 -319.801 191.529 107.291 246.642 -1412.24 PRESSAVG: 2925100 701.515 21.8046 17.8807 21.8046 196.681 118.961 26.7964 114.997 -919.891 GPRESSAVG: 2925100 693.176 18.847 15.4742 14.8106 203.146 114.146 22.739 106.445 -924.782 ENERGY: 2925100 6402.4869 12336.2263 4957.5764 262.8698 -113146.3451 1064.0410 1.9656 0.0000 35089.0528 -53032.1264 307.4285 -88121.1792 -52848.7608 309.1808 -12775.8338 -382.6304 456215.1271 -7.2316 -9.4865 SMD 2925200 -16.7736 -4.15961 -23.9936 0 -0 41.5643 PRESSURE: 2925200 -11973.5 -140.024 19.5156 -140.024 -12071.1 406.151 15.9598 415.408 -13566 GPRESSURE: 2925200 651.094 34.6714 86.8981 -68.5082 318.328 72.5231 219.565 470.789 -1337.6 PRESSAVG: 2925200 770.788 27.5375 -16.1516 27.5375 230.436 59.4597 -3.73359 61.256 -1016.69 GPRESSAVG: 2925200 773.382 24.9852 -16.7977 31.2262 224.736 55.4861 15.2223 67.3779 -1015.17 ENERGY: 2925200 6392.3675 12286.2876 5026.8454 242.5026 -113445.1489 1214.7405 2.2423 0.0000 35301.0861 -52979.0769 309.2862 -88280.1630 -52788.6418 309.5339 -12536.8590 -122.7270 456868.6993 -5.1567 -5.6851 SMD 2925300 -16.7607 -4.01137 -23.8358 0 0 -13.6096 PRESSURE: 2925300 -11629.2 282.383 3.35556 282.383 -11336.4 311.668 -2.37224 318.422 -12754.1 GPRESSURE: 2925300 874.636 48.3141 -42.4264 212.409 889.552 194.689 -9.59865 229.174 -565.024 PRESSAVG: 2925300 753.643 -35.0939 44.783 -35.0939 285.016 40.7604 40.7338 47.1365 -983.932 GPRESSAVG: 2925300 752.547 -38.2697 48.65 -35.6403 283.83 52.4083 33.2392 45.8442 -985.721 ENERGY: 2925300 6473.4151 12254.4738 4915.4122 236.0196 -113511.9581 1461.2510 2.5228 0.0000 35197.6101 -52971.2535 308.3796 -88168.8635 -52796.5852 309.3690 -11906.5689 399.7212 456374.7401 18.2425 16.8854 SMD 2925400 -16.6432 -4.23515 -23.3697 0 0 -175.881 PRESSURE: 2925400 -12104.6 -23.5069 -190.351 -23.5069 -12328.8 244.905 -190.615 252.109 -13266.6 GPRESSURE: 2925400 554.652 -186.408 -229.099 -15.6961 59.6947 -28.7738 -257.474 173.702 -1429.34 PRESSAVG: 2925400 724.57 26.6096 -20.9897 26.6096 251.213 173.09 -23.2092 179.596 -1070.11 GPRESSAVG: 2925400 732.129 38.3201 -19.7726 24.3022 247.314 165.914 -17.4088 186.137 -1072.96 ENERGY: 2925400 6459.5979 12163.0964 4984.8550 245.2165 -113303.1804 1294.3282 1.7904 0.0000 35288.9505 -52865.3455 309.1798 -88154.2960 -52687.2190 309.1072 -12566.6907 -271.6646 456867.7041 -31.4418 -31.1709 SMD 2925500 -16.7731 -4.18604 -23.6654 0 0 -73.4984 PRESSURE: 2925500 -11318.9 -196.773 60.9071 -196.773 -12091.8 171.65 61.3866 177.058 -12985 GPRESSURE: 2925500 1234.46 -219.157 67.9113 -209.037 449.385 250.505 -109.534 99.8863 -1056.13 PRESSAVG: 2925500 762.514 -51.1283 15.1502 -51.1283 270.459 105.193 16.6049 112.817 -1003.52 GPRESSAVG: 2925500 747.433 -53.6826 18.9048 -41.5264 279.009 108.164 13.8921 109.924 -1011.84 ENERGY: 2925500 6468.4305 12259.4946 5033.8249 231.4727 -113547.5397 1254.8956 1.8587 0.0000 35544.6252 -52752.9375 311.4199 -88297.5627 -52563.1343 309.8797 -12131.9315 209.2398 456355.9314 9.8192 4.8678 SMD 2925600 -16.8494 -3.80725 -23.8108 0 0 -23.357 PRESSURE: 2925600 -11312.1 2.80466 -36.113 2.80466 -11588.9 32.5409 -40.349 43.8633 -12751.2 GPRESSURE: 2925600 835.235 20.3934 77.4544 -24.5681 507.803 43.3767 99.2188 14.4598 -806.012 PRESSAVG: 2925600 796.768 -6.23152 69.1417 -6.23152 300.096 114.168 68.4396 120.988 -1137.01 GPRESSAVG: 2925600 795.727 -9.68838 68.7822 -7.13435 293.644 113.163 76.6151 122.86 -1130.34 ENERGY: 2925600 6324.3085 12294.6017 4918.3693 246.4672 -113359.8935 1203.6115 2.6297 0.0000 35636.9806 -52732.9249 312.2291 -88369.9056 -52546.4161 311.5776 -11884.0726 179.0085 456042.1399 -13.3823 -13.6552 SMD 2925700 -16.8598 -3.74168 -24.1442 0 -0 92.1219 PRESSURE: 2925700 -10866.2 190.408 88.3709 190.408 -11250.7 287.669 87.9078 303.193 -12390.3 GPRESSURE: 2925700 747.403 216.04 22.8873 217.421 751.039 332.832 146.919 219.493 -478.097 PRESSAVG: 2925700 880.025 41.2266 -28.2663 41.2266 297.761 104.094 -31.0805 116.267 -1099.31 GPRESSAVG: 2925700 883.358 43.2452 -32.3239 31.4649 293.988 98.6463 -37.6594 117.489 -1092.48 ENERGY: 2925700 6360.8475 12285.1015 5019.7136 235.3085 -113331.2461 1369.2022 3.0501 0.0000 35370.0188 -52688.0038 309.8901 -88058.0227 -52497.7194 310.8104 -11502.4045 340.1149 456320.5341 26.1602 28.2894 SMD 2925800 -16.7335 -3.58743 -24.0225 0 -0 49.5027 PRESSURE: 2925800 -10866.6 72.3432 106.578 72.3432 -11933.8 210.785 106.528 236.082 -13051.7 GPRESSURE: 2925800 889.77 -55.7633 152.111 30.9295 205.917 103.021 74.978 125.708 -1268.54 PRESSAVG: 2925800 822.583 -10.9398 65.6214 -10.9398 308.162 182.872 83.695 187.026 -1116.17 GPRESSAVG: 2925800 827.047 -22.9938 75.9625 -1.68348 318.121 190.337 77.4858 191.865 -1119.23 ENERGY: 2925800 6424.6697 12255.5854 5025.5672 235.0086 -113102.2298 1190.8301 2.9774 0.0000 35306.2229 -52661.3686 309.3312 -87967.5915 -52471.6849 309.6388 -11950.6892 -57.6159 456273.2327 4.8568 8.6461 SMD 2925900 -16.7011 -3.59905 -23.8449 0 0 -12.5331 PRESSURE: 2925900 -11688.4 173.044 9.90875 173.044 -11985.7 126.709 8.30736 157.679 -13210.2 GPRESSURE: 2925900 401.033 -7.22787 23.4633 -189.6 78.4942 217.519 1.96516 159.227 -1142.68 PRESSAVG: 2925900 717.886 119.746 72.5291 119.746 438.577 173.141 69.6864 204.254 -1233.64 GPRESSAVG: 2925900 721.003 123.927 57.5468 115.146 434.329 174.057 76.0035 205.263 -1223.59 ENERGY: 2925900 6409.4560 12220.8130 4944.9985 256.5658 -113045.5318 1085.4941 4.5343 0.0000 35382.1607 -52741.5095 309.9965 -88123.6702 -52552.1549 310.2999 -12294.7514 -221.0516 456369.4003 -25.7247 -22.7534 SMD 2926000 -17.2077 -3.82117 -23.8872 0 -0 1.81493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2926000 -11276.4 -88.6951 299.541 -88.6951 -12336.7 113.099 335.309 105.497 -13591.3 GPRESSURE: 2926000 516.711 24.5389 201.441 20.9908 132.668 118.875 197.786 100.822 -1262.67 PRESSAVG: 2926000 826.184 -12.1961 97.6684 -12.1961 355.048 84.1223 104.856 107.286 -1209.18 GPRESSAVG: 2926000 831.547 -19.4266 104.086 2.52923 357.893 73.9081 110.425 101.576 -1211.92 TIMING: 2926000 CPU: 38236.7, 0.0229639/step Wall: 38236.7, 0.0229639/step, 27.6396 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2926000 6554.8874 12333.3817 4989.6526 226.6862 -113466.1556 1281.2454 3.8800 0.0000 35311.0539 -52765.3683 309.3735 -88076.4222 -52580.0616 309.6180 -12401.4862 -204.4296 455233.8811 -9.3164 -7.4922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2926000 WRITING COORDINATES TO DCD FILE AT STEP 2926000 WRITING COORDINATES TO RESTART FILE AT STEP 2926000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2926000 FINISHED WRITING RESTART VELOCITIES SMD 2926100 -16.7994 -4.02589 -24.3223 0 -0 152.607 PRESSURE: 2926100 -11685.2 -225.208 69.8934 -225.208 -11944.1 98.3267 60.0831 117.238 -13732.5 GPRESSURE: 2926100 518.413 -74.8502 -55.5854 -83.8378 375.694 332.462 70.3433 87.8976 -1473.11 PRESSAVG: 2926100 795.255 -60.4166 86.5996 -60.4166 349.474 152.937 90.0585 163.427 -1106.95 GPRESSAVG: 2926100 788.811 -64.0436 84.3622 -69.812 353.512 155.506 80.7355 163.602 -1107.6 ENERGY: 2926100 6333.5389 12284.9059 5039.3975 261.0301 -112998.3453 1029.3046 2.2658 0.0000 35230.3312 -52817.5714 308.6663 -88047.9026 -52630.0833 310.5349 -12453.9347 -192.9998 455970.3874 12.5918 11.5743 SMD 2926200 -16.3808 -3.16105 -24.7819 0 -0 311.933 PRESSURE: 2926200 -11419.2 125.023 48.5698 125.023 -11759.7 -40.1586 49.2742 -30.8513 -14544.6 GPRESSURE: 2926200 857.58 -24.9947 165.364 21.7773 513.251 136.507 15.6473 88.3216 -1876.8 PRESSAVG: 2926200 873.468 31.3797 120.104 31.3797 442.441 87.6868 114.147 102.889 -1345.14 GPRESSAVG: 2926200 874.723 36.9468 111.987 24.6206 432.472 89.2509 121.679 104.07 -1343.45 ENERGY: 2926200 6339.0874 12366.4457 5015.6229 239.8889 -113063.7415 1122.1873 1.5944 0.0000 35197.7012 -52781.2138 308.3804 -87978.9150 -52591.4946 309.4668 -12574.5130 -168.6579 454392.1868 -9.7431 -12.0838 SMD 2926300 -16.4293 -3.72465 -24.4966 0 -0 212.462 PRESSURE: 2926300 -11215.9 -248.009 113.847 -248.009 -11945.6 -21.5871 111.702 -5.31503 -13735.2 GPRESSURE: 2926300 1071.71 -238.217 243.406 -90.7903 423.323 49.9306 23.4495 19.243 -1302.17 PRESSAVG: 2926300 821.159 -29.4739 84.8275 -29.4739 455.048 149.896 83.2723 163.253 -1250.58 GPRESSAVG: 2926300 810.969 -19.1634 92.4313 -20.7788 461.019 155.071 83.4978 165.3 -1255.25 ENERGY: 2926300 6325.5039 12291.4021 4956.2668 220.3060 -113337.7723 1201.8398 2.2379 0.0000 35495.2545 -52844.9613 310.9873 -88340.2158 -52650.4709 309.9732 -12298.8964 64.2854 454582.9556 8.5425 5.5809 SMD 2926400 -16.2636 -4.7276 -24.5743 0 -0 239.103 PRESSURE: 2926400 -11851.6 92.701 -34.5186 92.701 -11095.6 -73.5291 -43.0091 -71.2532 -13664.5 GPRESSURE: 2926400 674.511 -45.4069 -53.3897 15.7577 775.948 -49.1908 290.771 -75.4759 -1173.21 PRESSAVG: 2926400 847.897 -37.287 124.322 -37.287 432.442 176.729 119.825 184.898 -1289.45 GPRESSAVG: 2926400 856.029 -42.2079 116.813 -44.148 432.703 172.845 112.686 187.871 -1295.08 ENERGY: 2926400 6385.9391 12301.2152 5041.4092 239.2329 -113171.3334 1218.6287 1.5685 0.0000 35040.0180 -52943.3218 306.9988 -87983.3398 -52758.1970 309.9668 -12203.8826 92.4182 454671.6104 -3.0357 -2.1172 SMD 2926500 -16.1682 -4.74375 -24.8511 0 -0 334.921 PRESSURE: 2926500 -10864.4 -85.9024 31.0328 -85.9024 -11436.1 -124.831 22.7661 -127.021 -13780.3 GPRESSURE: 2926500 1156.6 26.5097 -92.2257 -141.623 488.407 -99.7956 6.25849 -164.196 -1202.6 PRESSAVG: 2926500 748.98 -33.88 72.3425 -33.88 422.096 110.758 62.6121 111.875 -1158.29 GPRESSAVG: 2926500 749.559 -34.2143 80.8697 -41.2339 416.363 106.752 60.6119 104.522 -1155.64 ENERGY: 2926500 6384.7674 12337.8134 5018.6512 251.6944 -113222.4311 1136.5021 1.3194 0.0000 35127.5501 -52964.1332 307.7657 -88091.6834 -52784.2109 308.8858 -12026.9210 147.4682 455054.5780 4.2629 3.4286 SMD 2926600 -16.5244 -4.17983 -24.3083 0 -0 146.019 PRESSURE: 2926600 -11270.4 -5.81498 255.23 -5.81498 -11425.1 258.305 244.446 243.569 -13826.3 GPRESSURE: 2926600 725.104 76.0562 48.429 -139.034 675.392 91.3281 107.097 181.136 -1585.44 PRESSAVG: 2926600 772.566 -53.8662 25.5293 -53.8662 479.046 151.135 15.773 145.541 -1242.67 GPRESSAVG: 2926600 764.894 -39.9567 25.9091 -61.5789 476.139 148.704 14.9931 152.494 -1234.89 ENERGY: 2926600 6435.8690 12391.9159 5022.9917 234.1248 -113338.6156 1195.6593 2.8926 0.0000 35090.3139 -52964.8484 307.4395 -88055.1623 -52787.5998 308.9814 -12173.9461 -61.6464 454805.1250 2.9816 2.0491 SMD 2926700 -16.3531 -3.79379 -24.6942 0 -0 279.731 PRESSURE: 2926700 -11230.4 -5.17654 -307.337 -5.17654 -12222.6 174.106 -325.591 160.503 -13907.6 GPRESSURE: 2926700 679.589 -43.7096 -240.062 32.0474 -38.2197 122.264 -209.092 -42.4826 -1841.48 PRESSAVG: 2926700 834.647 -18.3077 86.7736 -18.3077 393.08 94.7613 72.7897 80.4166 -1206.75 GPRESSAVG: 2926700 827.282 -26.5835 83.3914 -2.15379 398.413 99.8658 77.8245 76.6375 -1206.17 ENERGY: 2926700 6409.0041 12268.0738 5010.3037 261.0851 -113204.9598 958.4565 2.4869 0.0000 35239.1596 -53056.3902 308.7436 -88295.5498 -52869.8354 309.7786 -12453.5361 -400.0358 454844.4132 6.9917 6.5094 SMD 2926800 -16.0864 -3.86279 -25.2907 0 -0 486.584 PRESSURE: 2926800 -11285 -150.16 118.64 -150.16 -11310.1 -15.4383 99.4245 -19.9749 -13980.2 GPRESSURE: 2926800 868.53 -154.308 126.154 72.5556 766.792 -139.891 265.773 -83.8868 -1480.53 PRESSAVG: 2926800 825.809 -28.475 22.6908 -28.475 484.633 82.9383 3.23436 78.0419 -1269.64 GPRESSAVG: 2926800 834.458 -35.6337 30.3718 -28.3725 487.599 78.3994 3.35718 78.5648 -1267.72 ENERGY: 2926800 6326.7163 12387.1346 5014.9530 234.1537 -113539.8737 1230.8496 2.4943 0.0000 35332.3413 -53011.2308 309.5600 -88343.5721 -52831.4151 309.9530 -12191.7684 51.5960 453998.6912 13.6010 18.1134 SMD 2926900 -16.5249 -3.90592 -24.7722 0 -0 306.119 PRESSURE: 2926900 -11281.7 -124.038 -182.901 -124.038 -12080.4 305.21 -192.302 306.151 -14241.5 GPRESSURE: 2926900 857.233 2.15597 34.3158 -133.374 286.763 83.6874 -123.131 280.732 -1635.68 PRESSAVG: 2926900 824.559 -17.1871 65.7886 -17.1871 577.537 160.312 50.8908 157.714 -1410.21 GPRESSAVG: 2926900 829.274 -18.5795 64.0889 -20.1763 569.522 164.385 53.5135 154.47 -1411.26 ENERGY: 2926900 6287.3689 12378.9358 4963.8797 245.5882 -113385.4395 1072.6132 2.1638 0.0000 35402.5434 -53032.3465 310.1751 -88434.8899 -52847.9717 310.1587 -12534.5236 -163.8929 454075.5695 -2.7046 -4.1554 SMD 2927000 -16.9537 -4.94326 -24.387 0 -0 171.964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2927000 -11456.8 -247.335 26.2288 -247.335 -12149.6 649.781 23.8249 649.416 -14105.4 GPRESSURE: 2927000 480.872 55.979 169.191 -62.6464 228.805 480.791 6.15725 261.008 -1864.5 PRESSAVG: 2927000 867.021 42.5633 -10.0698 42.5633 532.772 247.031 -15.4885 247.183 -1395.65 GPRESSAVG: 2927000 861.313 43.234 -17.1222 41.5134 531.392 249.023 -12.0374 246.72 -1393.82 TIMING: 2927000 CPU: 38259.6, 0.0228856/step Wall: 38259.6, 0.0228856/step, 27.5389 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2927000 6357.5336 12451.6212 5026.9868 233.1321 -113323.3393 1079.0145 1.5873 0.0000 35164.4497 -53009.0141 308.0890 -88173.4639 -52823.8479 310.1173 -12570.5968 -384.9412 455057.8606 1.3797 -0.3708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2927000 WRITING COORDINATES TO DCD FILE AT STEP 2927000 WRITING COORDINATES TO RESTART FILE AT STEP 2927000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2927000 FINISHED WRITING RESTART VELOCITIES SMD 2927100 -16.6013 -3.91539 -24.295 0 -0 139.651 PRESSURE: 2927100 -11230.7 -334.521 122.21 -334.521 -11184 477.873 110.54 484.249 -13211.9 GPRESSURE: 2927100 1192.61 -217.874 -0.277141 -258.332 938.798 28.8325 -34.861 212.305 -923.422 PRESSAVG: 2927100 758.653 -179.882 33.2028 -179.882 415.5 207.764 27.0248 213.193 -1220.09 GPRESSAVG: 2927100 762.263 -175.773 44.4064 -174.022 420.948 199.916 15.1485 212.291 -1230 ENERGY: 2927100 6413.7678 12205.3334 5014.4449 242.4817 -113906.5064 1603.5042 3.2082 0.0000 35360.3010 -53063.4650 309.8050 -88423.7661 -52870.9299 309.5996 -11875.5186 402.6614 454042.3871 -15.3121 -15.5956 SMD 2927200 -16.3018 -3.69449 -24.7875 0 -0 310.406 PRESSURE: 2927200 -11750.5 -82.8446 151.857 -82.8446 -11570.8 399.661 153.35 412.408 -13458.6 GPRESSURE: 2927200 608.277 -46.3914 145.526 -177.899 668.082 166.976 39.4734 248.162 -1184.46 PRESSAVG: 2927200 685.031 -59.5334 39.9806 -59.5334 443.533 231.166 34.6888 239.65 -1181.59 GPRESSAVG: 2927200 686.162 -70.6951 30.3428 -64.3977 437.726 235.707 29.4689 244.222 -1174.51 ENERGY: 2927200 6401.0729 12363.2824 4988.5425 239.1221 -113432.9465 1199.8196 3.8078 0.0000 35146.5739 -53090.7252 307.9324 -88237.2991 -52907.6881 309.3822 -12259.9692 30.6319 454062.6088 -17.6755 -16.8749 LDB: ============= START OF LOAD BALANCING ============== 38271.9 LDB: ============== END OF LOAD BALANCING =============== 38271.9 SMD 2927300 -16.6092 -4.20011 -24.6359 0 -0 257.369 PRESSURE: 2927300 -11839.5 25.377 78.2123 25.377 -11966.1 643.26 69.3988 645.412 -13578.4 GPRESSURE: 2927300 291.061 -33.676 15.516 -110.847 264.571 164.18 139.758 400.662 -1573.16 PRESSAVG: 2927300 680.209 -110.968 30.9264 -110.968 391.918 279.908 25.1028 289.405 -1124.95 GPRESSAVG: 2927300 676.917 -100.684 29.1345 -112.742 394.936 274.847 28.1681 286.465 -1122.87 ENERGY: 2927300 6352.4529 12360.6477 4985.2492 245.1762 -113101.1938 892.2849 1.8704 0.0000 35202.7277 -53060.7848 308.4244 -88263.5125 -52877.0470 309.3930 -12461.3569 -339.1759 453650.1351 -17.6069 -17.0060 LDB: ============= START OF LOAD BALANCING ============== 38274.2 LDB: TIME 38274.2 LOAD: AVG 1.50767 MAX 1.55944 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22375 LDB: TIME 38274.2 LOAD: AVG 1.50767 MAX 1.55944 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22375 LDB: ============== END OF LOAD BALANCING =============== 38274.2 SMD 2927400 -16.9159 -4.42941 -24.4407 0 -0 189.232 PRESSURE: 2927400 -11541.3 -315.334 381.707 -315.334 -11752.8 454.004 381.25 454.158 -13044.6 GPRESSURE: 2927400 646.353 -159.204 354.66 -136.831 49.8367 253.986 226.567 337.859 -1064.09 PRESSAVG: 2927400 705.634 -69.0362 64.8378 -69.0362 432.841 282.601 60.5128 283.841 -1094.35 GPRESSAVG: 2927400 715.317 -69.1852 70.0475 -58.4642 427.529 290.335 66.3494 293.126 -1105.21 ENERGY: 2927400 6422.9135 12378.4422 4934.4156 251.3286 -112914.8366 783.1503 2.7797 0.0000 35032.0464 -53109.7604 306.9290 -88141.8068 -52923.6944 309.3790 -12112.9155 -122.6334 454560.6250 14.7092 12.5446 SMD 2927500 -17.7296 -4.43506 -24.3615 0 -0 161.357 PRESSURE: 2927500 -11367.4 -100.294 -26.9045 -100.294 -11753.1 473.621 -11.2707 465.55 -13027.7 GPRESSURE: 2927500 997.767 42.6307 -213.553 -23.4003 684.277 333.968 211.324 428.421 -850.426 PRESSAVG: 2927500 654.196 -28.5991 99.1742 -28.5991 378.893 227.149 98.2042 228.693 -1012.88 GPRESSAVG: 2927500 657.213 -32.4078 94.0383 -36.8122 390.229 221.434 105.343 224.741 -1005.5 ENERGY: 2927500 6408.1677 12214.8164 4995.8118 245.8184 -113484.8879 1241.5001 3.9282 0.0000 35257.8064 -53117.0388 308.9070 -88374.8452 -52933.8159 309.2039 -12049.4025 277.2064 453732.5716 6.7357 13.9795 SMD 2927600 -17.543 -4.28749 -24.2527 0 -0 123.221 PRESSURE: 2927600 -11453.1 469.561 -103.546 469.561 -11700.5 189.44 -112.638 194.323 -13250.6 GPRESSURE: 2927600 667.216 219.156 -54.2451 418.285 625.805 246.584 -48.9664 412.6 -1071.73 PRESSAVG: 2927600 761.524 3.15432 16.6115 3.15432 355.533 200.364 21.1785 197.269 -1141.92 GPRESSAVG: 2927600 761.53 8.45289 14.6324 -4.65793 356.422 196.495 17.2001 192.494 -1146.87 ENERGY: 2927600 6394.6145 12241.6312 5013.8033 239.5724 -113463.3820 1121.4338 3.0465 0.0000 35302.9398 -53146.3405 309.3024 -88449.2802 -52964.0231 309.3634 -12134.7357 73.7646 453174.6291 -8.2882 -9.6386 SMD 2927700 -17.186 -3.81616 -24.0639 0 -0 57.2973 PRESSURE: 2927700 -11825.1 301.601 184.625 301.601 -12231 190.051 181.621 185.432 -13317 GPRESSURE: 2927700 749.755 213.228 150.397 121.47 195.468 155.171 62.4756 89.2859 -826.602 PRESSAVG: 2927700 702.759 61.7044 -50.0784 61.7044 453.556 211.694 -50.6892 210.221 -1135.72 GPRESSAVG: 2927700 698.046 58.7618 -47.7394 63.2599 455.202 217.779 -59.1621 214.465 -1136.19 ENERGY: 2927700 6393.5407 12145.0361 4958.2045 255.2144 -113416.0266 1061.9988 1.3701 0.0000 35421.1393 -53179.5227 310.3380 -88600.6620 -52990.6449 310.1101 -12457.6986 39.5407 453910.7650 6.8650 5.6869 SMD 2927800 -17.0135 -3.9633 -23.8772 0 0 -7.93435 PRESSURE: 2927800 -12012.1 400.755 -47.1817 400.755 -12627.7 319.969 -46.7589 319.428 -13895.9 GPRESSURE: 2927800 263.372 71.437 57.572 181.958 -104.933 222.301 6.83882 235.545 -1418.42 PRESSAVG: 2927800 640.037 17.8105 146.164 17.8105 466.76 225.312 148.397 220.071 -1143.24 GPRESSAVG: 2927800 638.521 17.3992 152.179 19.4743 465.353 218.856 153.17 222.594 -1140.36 ENERGY: 2927800 6387.7401 12323.8533 4991.2549 253.4528 -113100.8727 737.7759 0.8251 0.0000 35062.5612 -53343.4094 307.1964 -88405.9706 -53157.0739 308.9627 -12845.2324 -419.9947 454468.7032 -12.1470 -12.1608 SMD 2927900 -16.6014 -4.17354 -23.9866 0 -0 29.7416 PRESSURE: 2927900 -11202 45.4929 331.948 45.4929 -11562 645.035 330.312 634.022 -13259.9 GPRESSURE: 2927900 939.66 90.6568 393.738 152.406 762.296 274.407 321.31 280.473 -844.073 PRESSAVG: 2927900 774.04 68.0037 74.651 68.0037 398.034 210.555 75.8946 200.029 -1112.12 GPRESSAVG: 2927900 775.839 63.1778 75.7436 63.723 388.543 213.492 75.0563 191.356 -1118.73 ENERGY: 2927900 6438.0611 12118.9742 4973.7807 249.7845 -113424.2070 1134.4401 1.6811 0.0000 35128.3646 -53379.1207 307.7729 -88507.4852 -53198.2359 308.5581 -12007.9442 285.9612 452624.1357 19.9863 15.2167 SMD 2928000 -16.2882 -4.39216 -24.8299 0 -0 322.364 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2928000 -11253.2 -16.4769 234.035 -16.4769 -12114 557.684 224.671 546.804 -13601.4 GPRESSURE: 2928000 595.85 -38.8261 152.895 194.962 192.503 279.194 215.819 288.714 -1418.11 PRESSAVG: 2928000 756.088 32.1398 222.937 32.1398 494.257 147.039 217.261 137.965 -1243.46 GPRESSAVG: 2928000 755.605 32.6672 207.779 42.1326 499.23 143.834 216.896 135.253 -1241.03 TIMING: 2928000 CPU: 38282.7, 0.0230913/step Wall: 38282.7, 0.0230913/step, 27.7801 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2928000 6372.1588 12254.7516 4983.0076 238.1963 -113316.8023 893.0347 2.7104 0.0000 35184.6946 -53388.2482 308.2664 -88572.9428 -53199.1348 308.7109 -12322.8776 -209.9201 453555.4510 2.2949 4.6018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2928000 WRITING COORDINATES TO DCD FILE AT STEP 2928000 WRITING COORDINATES TO RESTART FILE AT STEP 2928000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2928000 FINISHED WRITING RESTART VELOCITIES SMD 2928100 -16.9488 -4.45987 -24.7853 0 -0 306.507 PRESSURE: 2928100 -10637.3 -4.2585 59.4314 -4.2585 -11769.5 142.906 44.6268 134.143 -13276.4 GPRESSURE: 2928100 1371.05 -112.296 10.0268 30.6847 555.83 103.136 -0.0898511 103.797 -1170.64 PRESSAVG: 2928100 802.626 16.1971 32.0473 16.1971 403.162 78.9244 21.9562 69.0404 -1211 GPRESSAVG: 2928100 801.509 15.6651 44.5456 3.87352 401.047 91.4361 20.2888 69.5557 -1205.38 ENERGY: 2928100 6304.0102 12234.1023 4962.4062 259.9294 -113509.3098 1191.3363 2.6148 0.0000 35188.6146 -53366.2961 308.3008 -88554.9106 -53190.6506 307.7751 -11894.3925 252.0799 453730.1150 -1.7367 -0.9419 SMD 2928200 -17.5767 -4.18264 -24.3619 0 -0 159.066 PRESSURE: 2928200 -11300.8 176.057 -31.1466 176.057 -11684.5 299.649 -24.0263 279.142 -12731.6 GPRESSURE: 2928200 866.553 -51.0694 25.2461 62.2412 408.165 59.5748 42.5127 402.568 -637.193 PRESSAVG: 2928200 886.407 -9.81764 64.0594 -9.81764 406.963 208.241 53.4027 199.424 -1212.15 GPRESSAVG: 2928200 884.507 -11.2245 68.8557 -1.90542 411.467 199.153 58.7063 205.918 -1214.43 ENERGY: 2928200 6218.3928 12277.9871 4932.0738 245.7641 -113350.8367 1216.8280 2.5225 0.0000 35194.1206 -53263.1477 308.3490 -88457.2684 -53073.6908 308.4067 -11905.6341 212.5083 454158.7215 27.0716 27.1808 SMD 2928300 -17.0608 -4.12631 -24.0409 0 -0 47.2056 PRESSURE: 2928300 -11758.7 -158.349 11.8291 -158.349 -12569.1 413.738 3.17556 405.164 -13091.6 GPRESSURE: 2928300 600.269 -215.465 -12.8049 -412.721 -132.61 320.387 -55.0049 289.288 -1210.09 PRESSAVG: 2928300 745.199 39.0538 116.024 39.0538 342.377 241.313 110.045 229.513 -1166.74 GPRESSAVG: 2928300 755.971 40.7842 107.491 28.0592 344.724 249.884 111.219 222.559 -1168.32 ENERGY: 2928300 6382.9426 12235.0399 4990.1954 251.4896 -113179.2355 945.8592 3.0265 0.0000 35170.3234 -53200.3589 308.1405 -88370.6823 -53009.5040 307.7865 -12473.1188 -247.4762 454976.8594 -26.3878 -22.5412 SMD 2928400 -16.3482 -4.32108 -23.9984 0 -0 32.0906 PRESSURE: 2928400 -11115.4 80.1882 165.213 80.1882 -11713.1 365.7 152.493 358.773 -13361.9 GPRESSURE: 2928400 1156.69 -27.9586 93.033 -26.7386 554.673 161.916 191.801 300.469 -1028.86 PRESSAVG: 2928400 743.964 35.6522 0.0736493 35.6522 469.091 231.403 -8.99094 221.642 -1182.61 GPRESSAVG: 2928400 734.167 32.1203 2.98667 47.526 464.107 224.501 -10.2199 237.086 -1174.92 ENERGY: 2928400 6369.4172 12231.1311 4917.7519 241.5810 -113406.2653 1229.6663 2.5577 0.0000 35292.7344 -53121.4257 309.2130 -88414.1601 -52930.1514 308.2863 -12063.4737 227.5027 454140.9274 10.1500 7.7853 SMD 2928500 -16.4189 -4.41586 -24.0134 0 -0 36.963 PRESSURE: 2928500 -12469.1 136.233 146.83 136.233 -12040.2 158.986 132.059 153.175 -13313.5 GPRESSURE: 2928500 11.3486 -3.41677 252.16 -149.143 235.399 7.99316 100.558 -64.2464 -1213.83 PRESSAVG: 2928500 724.195 119.699 110.946 119.699 365.591 56.8376 96.2007 49.5437 -1042.34 GPRESSAVG: 2928500 719.132 123.338 118.666 109.529 375.481 60.1924 96.605 40.3017 -1048.94 ENERGY: 2928500 6376.3543 12245.9993 4994.0740 261.8484 -113134.3590 897.7857 2.5605 0.0000 35150.5779 -53205.1588 307.9675 -88355.7367 -53022.7848 308.8241 -12607.5808 -322.3610 454863.0187 15.8139 15.2253 SMD 2928600 -16.4162 -4.34238 -24.0695 0 -0 56.0924 PRESSURE: 2928600 -11510.8 -105.81 257.655 -105.81 -11659.5 52.3832 251.624 34.106 -13161 GPRESSURE: 2928600 846.244 -134.282 126.793 -203.899 879.172 132.403 74.8059 -24.8916 -970.578 PRESSAVG: 2928600 591.045 99.3746 104.766 99.3746 351.426 78.1006 96.0169 65.8793 -1061.43 GPRESSAVG: 2928600 598.434 101.08 87.4059 100.373 337.72 71.353 92 66.5211 -1059.64 ENERGY: 2928600 6302.1580 12248.1589 5015.2558 230.5214 -113245.4121 1101.4415 2.0468 0.0000 35174.9372 -53170.8927 308.1809 -88345.8299 -52982.5377 309.2992 -12110.4315 251.6126 454737.2738 -39.6549 -41.1604 SMD 2928700 -16.4524 -4.27257 -24.151 0 -0 84.084 PRESSURE: 2928700 -11130.6 149.436 169.85 149.436 -11896.2 319.307 164.627 301.604 -13324.4 GPRESSURE: 2928700 800.794 95.2867 3.53419 253.692 508.77 341.766 142.3 264.755 -874.21 PRESSAVG: 2928700 732.146 59.9771 68.357 59.9771 423.649 12.0271 62.3834 -8.47059 -1148.55 GPRESSAVG: 2928700 726.012 74.8872 66.7081 65.5636 429.545 14.0174 71.0006 -22.3258 -1145.7 ENERGY: 2928700 6362.8971 12352.0087 5023.1743 243.6239 -113647.8814 1303.3623 2.5386 0.0000 35115.4255 -53244.8511 307.6595 -88360.2766 -53059.3049 308.4501 -12117.0581 145.1182 454451.7934 2.4150 3.2855 SMD 2928800 -17.1576 -5.03807 -24.376 0 -0 161.871 PRESSURE: 2928800 -11685.4 249.131 401.799 249.131 -11983 -216.985 397.406 -235.64 -13747.2 GPRESSURE: 2928800 629.587 39.5407 301.56 25.5205 371.733 -150.057 139.901 41.3677 -1456.92 PRESSAVG: 2928800 626.606 46.3153 10.4873 46.3154 428.645 96.1265 6.45447 76.3764 -1120.91 GPRESSAVG: 2928800 632.954 37.0947 22.6346 41.6128 434.369 96.756 -5.05308 86.3924 -1128.69 ENERGY: 2928800 6422.8320 12291.4455 5035.4177 239.4063 -113571.9889 1176.0623 2.0822 0.0000 35163.3115 -53241.4313 308.0791 -88404.7429 -53056.2653 309.4707 -12471.8349 -151.8667 456390.0764 -21.8874 -20.4557 SMD 2928900 -17.6164 -5.29924 -24.0504 0 -0 48.414 PRESSURE: 2928900 -11092.7 -306.225 -303.487 -306.225 -11743.8 55.244 -310.528 25.2982 -12957.7 GPRESSURE: 2928900 1118.99 -91.7814 -51.6111 -133.462 784.184 -84.0678 -56.9352 -47.9168 -731.986 PRESSAVG: 2928900 707.912 13.8208 -24.9232 13.8208 361.424 80.1415 -32.5334 55.7723 -1071.05 GPRESSAVG: 2928900 703.259 3.12262 -21.714 20.2925 362.117 83.3345 -22.9958 60.2142 -1078.9 ENERGY: 2928900 6410.1805 12274.2686 4998.4667 232.8276 -113701.8424 1416.6640 2.8335 0.0000 35085.9953 -53280.6062 307.4017 -88366.6015 -53101.6058 308.5117 -11931.3770 390.3965 456119.8587 -0.5724 -4.5089 SMD 2929000 -17.3682 -5.02997 -23.9019 0 0 -3.5046 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2929000 -11612 -208.725 -159.984 -208.725 -11775.6 49.0093 -156.621 26.4494 -13761.4 GPRESSURE: 2929000 397.455 -259.609 96.7679 -135.96 233.017 -34.9265 -74.8147 53.5472 -1364.91 PRESSAVG: 2929000 679.135 -64.4249 -51.4887 -64.4249 381.99 81.6303 -51.6877 56.8421 -1050.6 GPRESSAVG: 2929000 681.325 -52.7878 -45.3598 -57.8983 372.112 75.6685 -60.0107 49.6961 -1052.2 TIMING: 2929000 CPU: 38305.8, 0.0231192/step Wall: 38305.8, 0.0231192/step, 27.8072 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2929000 6247.4966 12386.5278 4942.5586 232.8455 -113599.2661 1347.9639 2.0225 0.0000 35202.3702 -53237.4810 308.4213 -88439.8512 -53045.8124 309.0709 -12382.9910 -244.8143 456555.9209 3.5074 0.4116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2929000 WRITING COORDINATES TO DCD FILE AT STEP 2929000 WRITING COORDINATES TO RESTART FILE AT STEP 2929000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2929000 FINISHED WRITING RESTART VELOCITIES SMD 2929100 -16.7869 -4.77556 -24.1773 0 -0 91.7996 PRESSURE: 2929100 -11253.6 399.354 -61.2505 399.354 -11678.1 -453.624 -57.4512 -473.462 -12685 GPRESSURE: 2929100 1010.1 312.929 -97.7222 262.512 557.764 -428.28 242.144 -406.562 -614.848 PRESSAVG: 2929100 765.199 -63.6926 -24.3264 -63.6926 325.824 -15.2719 -18.977 -35.7775 -1046.65 GPRESSAVG: 2929100 774.282 -65.8191 -36.9529 -85.8072 324.949 -12.7544 -15.2613 -28.6609 -1037.55 ENERGY: 2929100 6450.0032 12204.6312 5029.5593 258.4850 -113516.5329 1446.7120 2.5999 0.0000 34926.9889 -53197.5533 306.0086 -88124.5422 -53018.1317 308.5873 -11872.2245 317.6706 455506.9277 14.7923 20.5609 SMD 2929200 -16.5366 -4.57777 -24.0945 0 -0 62.7163 PRESSURE: 2929200 -11353.1 -28.3682 14.167 -28.3682 -11941.5 9.13851 14.341 11.3976 -12989.9 GPRESSURE: 2929200 1019.33 -258.298 -32.5494 115.866 395.484 -78.359 136.621 -39.6644 -1148.62 PRESSAVG: 2929200 677.993 -44.1566 10.8379 -44.1566 329.179 7.91574 9.80862 -3.519 -1005.08 GPRESSAVG: 2929200 683.713 -45.6644 12.0763 -39.8931 330.422 13.9215 13.6049 4.05871 -1018.48 ENERGY: 2929200 6324.0744 12276.4935 4997.0365 248.1014 -113546.0450 1252.6171 2.6449 0.0000 35304.4457 -53140.6314 309.3156 -88445.0771 -52961.6656 308.8979 -12094.8320 88.7328 456222.6766 0.6963 -1.4499 SMD 2929300 -16.5057 -4.66364 -24.137 0 -0 77.1108 PRESSURE: 2929300 -11744.4 -136.124 -202.631 -136.124 -12254.5 217.147 -206 208.703 -13537.9 GPRESSURE: 2929300 536.753 -284.754 -90.5447 -125.558 49.8098 99.1269 -100.906 183.808 -1313.76 PRESSAVG: 2929300 741.294 38.696 -52.3464 38.696 357.972 79.5624 -53.407 74.3239 -1101.8 GPRESSAVG: 2929300 736.964 31.5529 -53.141 45.0131 360.841 74.0831 -52.9315 66.5221 -1094.55 ENERGY: 2929300 6391.3229 12282.5679 5028.4844 238.3228 -113490.7429 1145.0264 2.1655 0.0000 35356.4943 -53046.3588 309.7716 -88402.8531 -52859.6337 309.3240 -12512.2504 -242.3996 456377.1935 -0.8439 1.0862 SMD 2929400 -16.6459 -4.58383 -24.3822 0 -0 161.949 PRESSURE: 2929400 -10921.4 -179.024 99.4093 -179.024 -11477.8 -64.4262 95.3224 -77.9498 -13334.3 GPRESSURE: 2929400 1098.56 -108.422 195.619 -193.21 703.355 -2.31769 199.472 60.7444 -861.077 PRESSAVG: 2929400 640.731 -0.464646 51.7184 -0.464646 346.662 1.18523 48.9487 -8.7865 -1087.35 GPRESSAVG: 2929400 641.419 -5.8704 47.9626 6.60741 341.609 3.09738 39.3727 -9.82912 -1075.59 ENERGY: 2929400 6388.2644 12267.5276 5024.9510 266.5038 -113656.4812 1399.5971 3.0461 0.0000 35272.9259 -53033.6654 309.0394 -88306.5913 -52847.8179 309.3393 -11911.1928 313.6116 456105.0760 -33.3198 -30.8530 SMD 2929500 -16.6597 -4.59939 -24.5427 0 -0 217.374 PRESSURE: 2929500 -11745.4 88.1929 196.286 88.1929 -12553 -67.3684 189.927 -81.7604 -14241.8 GPRESSURE: 2929500 208.232 -21.3821 0.616621 -157.784 -328.142 39.1545 77.5134 -33.987 -1901.84 PRESSAVG: 2929500 776.349 -75.228 78.9729 -75.228 411.411 -27.5052 73.4313 -39.9004 -1161.01 GPRESSAVG: 2929500 773.761 -66.4264 85.649 -82.4301 412.557 -26.7498 73.018 -48.8567 -1161.18 ENERGY: 2929500 6447.2422 12220.6264 5063.6285 258.6625 -113120.9926 711.4820 1.6695 0.0000 35384.4626 -53033.2190 310.0167 -88417.6816 -52843.8031 309.2607 -12846.7466 -673.9153 456721.4974 8.9154 8.3800 SMD 2929600 -16.6291 -4.57523 -24.2677 0 -0 121.471 PRESSURE: 2929600 -11130.6 -113.019 -172.24 -113.019 -11786 38.054 -176.063 16.3137 -13177.1 GPRESSURE: 2929600 887.875 -55.9639 -200.607 -105.503 858.74 60.5928 -15.117 121.107 -814.517 PRESSAVG: 2929600 708.304 95.6825 -51.359 95.6825 445.4 104.465 -55.1005 82.6002 -1126.58 GPRESSAVG: 2929600 712.508 92.7136 -57.4781 99.5388 444.257 98.8348 -40.9533 94.8466 -1134.73 ENERGY: 2929600 6252.8980 12243.6468 5083.7578 245.1102 -113412.9392 1241.2781 2.1278 0.0000 35285.8903 -53058.2301 309.1530 -88344.1205 -52873.9442 310.1842 -12031.2173 310.6995 455475.7385 9.0429 7.3436 SMD 2929700 -16.9657 -4.46658 -24.1835 0 -0 91.8807 PRESSURE: 2929700 -11633 370.002 36.1587 370.002 -12037.9 177.405 39.8444 163.271 -13449.1 GPRESSURE: 2929700 466.354 193.986 9.21151 94.1923 210.365 -17.0406 141.114 90.3525 -1325.83 PRESSAVG: 2929700 684.189 103.704 3.93448 103.704 381.503 105.114 3.14607 87.5689 -1107.92 GPRESSAVG: 2929700 669.457 94.4024 18.2688 101.019 384.506 110.544 -12.7325 79.938 -1104.03 ENERGY: 2929700 6351.6457 12161.5418 5009.7153 259.7589 -113341.5668 1230.5908 1.9156 0.0000 35175.7522 -53150.6465 308.1881 -88326.3987 -52959.2292 308.9777 -12373.3340 -216.3691 456406.3697 -14.0775 -16.6904 SMD 2929800 -16.8494 -4.63873 -23.7135 0 0 -71.7412 PRESSURE: 2929800 -12352.4 214.314 137.901 214.314 -11968.5 203.938 137.962 196.356 -14130.3 GPRESSURE: 2929800 114.63 236.729 163.296 28.0072 127.358 48.6639 160.073 204.455 -1780.37 PRESSAVG: 2929800 802.16 54.7356 59.0306 54.7356 397.14 -11.3175 59.5462 -21.9001 -1120.06 GPRESSAVG: 2929800 810.446 57.8275 52.1977 60.9389 391.769 -5.71775 73.7667 -17.7745 -1124.86 ENERGY: 2929800 6436.5842 12308.6891 5036.5291 231.3747 -113514.1328 1181.7322 1.2494 0.0000 35161.4875 -53156.4867 308.0631 -88317.9742 -52980.5526 309.7063 -12817.0669 -512.7951 456231.2103 26.4132 25.7859 SMD 2929900 -16.8361 -4.70304 -23.8747 0 0 -16.0994 PRESSURE: 2929900 -11103.5 -133.354 152.263 -133.354 -11322.3 28.203 156.379 23.429 -13044.1 GPRESSURE: 2929900 1214.27 -227.386 -16.7629 -185.636 980.329 -90.5382 -81.3566 6.2884 -768.424 PRESSAVG: 2929900 654.342 -68.0778 5.98379 -68.0778 348.514 66.5246 10.0278 60.9141 -973.888 GPRESSAVG: 2929900 662.166 -53.519 10.0357 -81.2696 343.254 56.4766 -5.09111 57.9597 -971.151 ENERGY: 2929900 6230.5499 12258.2914 5011.7029 240.0569 -113590.9833 1371.0639 0.5419 0.0000 35305.1354 -53173.6412 309.3216 -88478.7765 -52981.0191 308.5955 -11823.3134 475.3912 455700.6730 9.6557 11.4229 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2930000 -16.2114 -4.20181 -24.0471 0 -0 43.4641 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2930000 -11563.2 -16.3843 -45.2446 -16.3843 -11350.6 -46.6836 -43.4125 -58.6528 -13205.8 GPRESSURE: 2930000 618.84 133.849 56.2657 -132.005 518.758 226.56 23.5825 51.8768 -1139.31 PRESSAVG: 2930000 683.318 -72.0494 24.775 -72.0494 441.275 -27.2781 27.174 -32.4405 -1134.09 GPRESSAVG: 2930000 672.413 -77.2248 24.4185 -66.1393 448.593 -29.8707 35.2623 -28.023 -1126.27 TIMING: 2930000 CPU: 38328.9, 0.0230874/step Wall: 38328.9, 0.0230874/step, 27.7626 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930000 6310.5691 12200.4848 5028.2257 259.1850 -113530.3723 1288.5537 1.2006 0.0000 35199.6329 -53242.5205 308.3973 -88442.1534 -53057.0861 308.0914 -12039.8481 -0.5719 457030.3886 -3.1653 -1.7543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2930000 WRITING COORDINATES TO DCD FILE AT STEP 2930000 WRITING COORDINATES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART VELOCITIES SMD 2930100 -16.955 -4.31016 -23.9115 0 0 -3.984 PRESSURE: 2930100 -11353.2 -97.717 -50.1142 -97.717 -12191.9 -139.929 -46.3537 -151.868 -13335.2 GPRESSURE: 2930100 792.541 85.3864 82.6087 -185.218 48.5863 173.992 -55.6682 3.20217 -1383.56 PRESSAVG: 2930100 719.126 -6.64415 -14.8691 -6.64415 449.712 117.517 -13.756 103.934 -1144.15 GPRESSAVG: 2930100 724.649 1.40119 -9.30313 -10.9051 450.768 129.778 -12.3867 99.6867 -1149.99 ENERGY: 2930100 6445.4988 12309.4059 5010.6050 232.1894 -113377.3813 1240.9708 1.8594 0.0000 35030.1610 -53106.6910 306.9125 -88136.8520 -52923.3076 308.3706 -12293.4384 -180.8120 457182.1064 8.2280 8.4746 SMD 2930200 -17.8056 -4.64109 -24.3004 0 -0 130.771 PRESSURE: 2930200 -11331 -390.953 169.305 -390.953 -11763 81.5849 179.877 61.2933 -13650.5 GPRESSURE: 2930200 978.468 -288.253 353.051 -292.495 402.654 175.996 164.863 77.9186 -1488.94 PRESSAVG: 2930200 788.54 -164.353 53.0001 -164.353 421.014 130.276 52.9949 119.7 -1198.4 GPRESSAVG: 2930200 792.669 -171.992 43.3547 -148.054 421.807 117.859 46.6505 116.465 -1199.32 ENERGY: 2930200 6334.5250 12217.7834 4996.3779 249.1342 -113095.5320 1099.4102 1.3224 0.0000 35186.9648 -53010.0140 308.2863 -88196.9788 -52829.9007 308.6616 -12248.1510 -35.9395 457194.9266 3.7185 5.0515 SMD 2930300 -17.6367 -4.82949 -24.3562 0 -0 149.806 PRESSURE: 2930300 -11707.5 -212.441 -94.5538 -212.441 -11508.4 302.734 -97.2705 300.346 -13489.9 GPRESSURE: 2930300 652.983 -286.904 -171.692 -172.707 577.702 385.986 -205.454 263.426 -1309.51 PRESSAVG: 2930300 791.406 -176.564 85.9295 -176.564 462.279 48.5331 86.6859 39.3889 -1184.88 GPRESSAVG: 2930300 779.168 -166.635 87.1433 -182.103 463.133 56.4947 88.835 39.0852 -1179.3 ENERGY: 2930300 6361.6836 12385.1832 4995.8684 241.0821 -113226.5498 1098.3395 1.7450 0.0000 35093.1165 -53049.5315 307.4641 -88142.6480 -52861.0771 308.4143 -12235.2530 -26.2759 457044.0611 22.9363 21.0019 SMD 2930400 -17.2564 -4.78835 -24.1018 0 -0 61.0657 PRESSURE: 2930400 -11574.8 -287.26 42.5245 -287.26 -12077.7 129.278 48.6731 124.379 -13334.4 GPRESSURE: 2930400 648.393 -141.888 108.706 -113.058 152.793 231.435 147.569 -8.54309 -1160.31 PRESSAVG: 2930400 771.292 -139.631 -39.7354 -139.631 445.831 93.6898 -37.3684 91.637 -1188.42 GPRESSAVG: 2930400 773.072 -146.663 -34.3535 -143.321 447.157 95.91 -34.4622 98.048 -1193.18 ENERGY: 2930400 6280.1120 12282.9822 5030.5645 241.4861 -113442.5902 1173.0657 1.1667 0.0000 35478.0765 -52955.1365 310.8368 -88433.2131 -52757.3499 309.1459 -12328.9530 -119.7088 457152.3985 9.5671 9.0172 SMD 2930500 -16.7458 -4.61473 -25.0138 0 -0 377.564 PRESSURE: 2930500 -11408.9 -46.6847 -123.762 -46.6847 -11941.1 346.303 -118.512 332.848 -13912 GPRESSURE: 2930500 831.685 67.2635 -79.7545 77.9436 314.189 200.35 -46.183 74.4221 -1475.13 PRESSAVG: 2930500 740.186 -128.781 20.742 -128.781 442.172 130.462 29.2249 124.78 -1140.94 GPRESSAVG: 2930500 744.477 -134.169 15.314 -123.542 441.262 127.465 28.1318 125.082 -1146.08 ENERGY: 2930500 6429.8539 12176.8496 5048.2085 257.8031 -113342.2579 1071.3970 1.5774 0.0000 35389.4631 -52967.1053 310.0605 -88356.5683 -52778.2402 309.9169 -12420.6840 -109.7510 456255.6339 13.8072 13.2198 SMD 2930600 -16.6402 -4.51989 -25.0114 0 -0 376.356 PRESSURE: 2930600 -11275.2 73.6697 -513.401 73.6697 -11845.6 204.686 -512.982 196.703 -13626.7 GPRESSURE: 2930600 713.678 97.3328 -471.295 26.8352 268.703 -137.187 -323.319 -45.6809 -1291.06 PRESSAVG: 2930600 795.185 -45.0202 27.6297 -45.0202 422.769 69.7042 29.8308 55.9185 -1167.65 GPRESSAVG: 2930600 784.525 -44.2316 30.3193 -45.4596 422.101 73.1706 29.7898 50.4249 -1164.86 ENERGY: 2930600 6486.7996 12303.6023 4986.4984 258.4189 -113338.2483 1154.6656 1.1078 0.0000 35158.4188 -52988.7370 308.0362 -88147.1557 -52808.2979 309.0029 -12249.1888 -102.8922 456692.1668 16.7695 13.9208 SMD 2930700 -16.8117 -4.83591 -24.7218 0 -0 275.407 PRESSURE: 2930700 -11469.3 -94.3017 191.76 -94.3017 -11428.2 74.6046 195.858 65.8798 -13260.2 GPRESSURE: 2930700 793.709 -21.1611 117.811 64.6764 724.517 104.233 219.22 99.0501 -1031.22 PRESSAVG: 2930700 847.459 5.03745 91.957 5.03745 391.428 205.938 96.2596 200.108 -1248.85 GPRESSAVG: 2930700 847.57 -6.44093 98.1638 -2.3115 396.824 198.066 94.1961 203.869 -1245.64 ENERGY: 2930700 6336.5754 12386.6478 5067.4199 251.2736 -113688.7254 1429.7937 1.1577 0.0000 35216.0039 -52999.8534 308.5407 -88215.8573 -52815.5484 309.7490 -12052.5510 162.3344 455738.2371 -3.3227 -0.4147 SMD 2930800 -16.8203 -4.61252 -24.3828 0 -0 157.287 PRESSURE: 2930800 -11643.7 -189.43 -321.157 -189.43 -11934.2 -17.4236 -319.472 -28.9223 -13368.2 GPRESSURE: 2930800 329.936 -146.194 -256.756 -137.117 268.532 163.413 -167.499 189.585 -983.694 PRESSAVG: 2930800 698.767 -39.8418 -93.1731 -39.8418 482.247 126.393 -87.8095 118.133 -1214.75 GPRESSAVG: 2930800 699.836 -28.2033 -105.415 -40.4252 483.326 120.533 -76.8664 124.575 -1218.59 ENERGY: 2930800 6407.4053 12382.2255 5068.4155 246.6661 -113581.9828 1286.2468 0.4856 0.0000 35087.4077 -53103.1303 307.4140 -88190.5380 -52916.4986 308.6493 -12315.3341 -128.4089 455503.4468 -11.2457 -11.8108 SMD 2930900 -16.3467 -4.57988 -24.2968 0 -0 127.092 PRESSURE: 2930900 -11236.8 112.657 127.218 112.657 -11345.1 -3.32826 129.746 -29.3661 -13554.2 GPRESSURE: 2930900 718.352 -80.5259 199.737 -214.07 560.71 -0.298229 242.971 -88.4082 -1334.71 PRESSAVG: 2930900 737.204 -88.493 24.3561 -88.493 359.598 160.347 25.8577 141.275 -1109.35 GPRESSAVG: 2930900 746.164 -96.3767 23.613 -92.5132 347.858 170.828 20.528 128.191 -1113.25 ENERGY: 2930900 6315.1108 12259.0301 5106.2651 263.7140 -113587.0592 1197.3594 1.5392 0.0000 35349.0568 -53094.9838 309.7065 -88444.0406 -52906.3808 308.9610 -12045.3714 -18.5509 454897.2477 -4.1835 -6.4100 SMD 2931000 -16.6254 -4.69962 -24.1411 0 -0 72.6394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2931000 -11571.8 498.471 156.357 498.471 -11770.9 162.067 164.807 148.699 -13280.1 GPRESSURE: 2931000 505.282 275.265 29.1129 255.82 340.126 52.3866 67.2535 56.3037 -1274.66 PRESSAVG: 2931000 714.105 72.659 60.3691 72.659 493.349 55.4762 63.4147 32.2964 -1207.98 GPRESSAVG: 2931000 716.985 80.8569 69.1126 63.9508 503.024 51.7307 65.3541 37.5674 -1213 TIMING: 2931000 CPU: 38351.9, 0.0230194/step Wall: 38351.9, 0.0230194/step, 27.6745 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2931000 6365.0043 12189.3785 5045.1676 266.7617 -113181.6074 911.4945 1.7565 0.0000 35297.7273 -53104.3168 309.2567 -88402.0441 -52911.2864 309.0342 -12207.6175 -143.0838 455627.8537 -0.1745 2.3373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2931000 WRITING COORDINATES TO DCD FILE AT STEP 2931000 WRITING COORDINATES TO RESTART FILE AT STEP 2931000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2931000 FINISHED WRITING RESTART VELOCITIES SMD 2931100 -16.7496 -4.82269 -23.9928 0 -0 20.791 PRESSURE: 2931100 -10954.5 9.65981 -200.246 9.65981 -11146.7 131.827 -190.318 123.424 -13415.4 GPRESSURE: 2931100 1301.47 -37.8675 -153.262 -50.7932 1060.15 87.4687 1.18889 33.366 -1129.34 PRESSAVG: 2931100 745.721 0.537908 99.1706 0.537908 414.806 62.4273 108.919 53.9045 -1194.44 GPRESSAVG: 2931100 750.727 5.1669 95.3644 12.8067 413.332 65.2651 102.302 47.5183 -1189.83 ENERGY: 2931100 6345.2141 12201.7041 5041.1301 262.4096 -113553.3618 1424.4534 1.6218 0.0000 35150.3620 -53126.4667 307.9656 -88276.8287 -52939.9408 308.8807 -11838.8586 410.7576 455115.1369 -11.3058 -8.5917 SMD 2931200 -16.7287 -4.67406 -24.2105 0 -0 96.0627 PRESSURE: 2931200 -11965.3 -164.469 -22.8756 -164.469 -11680.6 42.5754 -23.3393 31.0168 -13982.4 GPRESSURE: 2931200 451.502 -211.749 -196.823 -214.589 680.455 23.5172 175.031 -4.95523 -1460.47 PRESSAVG: 2931200 703.893 24.1325 18.7478 24.1325 512.914 26.6341 25.2154 16.23 -1222.7 GPRESSAVG: 2931200 706.26 17.8634 27.6018 31.5897 511.249 36.1787 42.8042 20.9841 -1214.34 ENERGY: 2931200 6506.4454 12301.6529 5020.8128 232.9900 -113779.6470 1294.9807 1.3335 0.0000 35275.6326 -53145.7991 309.0632 -88421.4317 -52960.8080 309.4362 -12542.7768 -109.5035 455002.8880 -1.9630 1.0554 LDB: ============= START OF LOAD BALANCING ============== 38364.1 LDB: ============== END OF LOAD BALANCING =============== 38364.1 SMD 2931300 -16.3058 -4.55908 -24.5576 0 -0 216.281 PRESSURE: 2931300 -11494.1 -224.492 159.661 -224.492 -11757.3 -78.1698 154.458 -85.2638 -13268.6 GPRESSURE: 2931300 1059.16 -308.679 -13.8316 -260.16 665.53 -104.636 -39.6419 139.8 -987.261 PRESSAVG: 2931300 678.301 15.4557 30.2246 15.4557 570.796 79.4396 27.2082 67.3004 -1205.75 GPRESSAVG: 2931300 669.688 16.3837 19.2145 21.7973 577.946 75.525 15.2606 72.4104 -1214.42 ENERGY: 2931300 6472.6212 12214.9905 4981.9008 268.4619 -113470.3514 1360.3240 1.4231 0.0000 34990.4294 -53180.2005 306.5644 -88170.6300 -53004.1625 308.9173 -12173.3332 245.8109 456011.3184 14.4494 11.0709 LDB: ============= START OF LOAD BALANCING ============== 38366.4 LDB: TIME 38366.4 LOAD: AVG 1.51722 MAX 1.56237 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2318 LDB: TIME 38366.4 LOAD: AVG 1.51722 MAX 1.56237 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2318 LDB: ============== END OF LOAD BALANCING =============== 38366.4 SMD 2931400 -16.4135 -4.56041 -24.4134 0 -0 165.83 PRESSURE: 2931400 -12059.7 -26.2047 -382.116 -26.2047 -11782 -149.878 -381.895 -151.265 -13596.8 GPRESSURE: 2931400 327.756 -72.0764 -253.486 -42.9171 271.366 31.8077 -159.012 59.3734 -1300.92 PRESSAVG: 2931400 656.771 -79.1481 48.5489 -79.1481 516.203 -26.7178 45.7495 -31.5851 -1112.38 GPRESSAVG: 2931400 658.4 -82.3805 54.4622 -94.4883 500.689 -31.7604 43.7443 -20.5242 -1116.74 ENERGY: 2931400 6573.6806 12211.1276 5018.9987 260.5593 -113479.3607 1284.7242 0.8722 0.0000 34930.3263 -53199.0719 306.0378 -88129.3982 -53023.0157 307.6326 -12479.5113 -233.9331 456402.8788 20.1989 14.1150 SMD 2931500 -16.3533 -5.0624 -24.2559 0 -0 110.786 PRESSURE: 2931500 -11379.5 49.4166 -194.134 49.4166 -12047.3 442.791 -186.892 448.586 -13673.5 GPRESSURE: 2931500 616.223 47.4603 -98.6601 189.307 271.11 492.834 -46.9061 516.802 -1465.1 PRESSAVG: 2931500 649.27 -26.8777 20.969 -26.8777 520.022 74.9349 26.4562 77.2467 -1226.75 GPRESSAVG: 2931500 644.65 -18.5259 18.6011 -24.4858 527.711 72.4182 22.5207 50.0173 -1215.71 ENERGY: 2931500 6439.8864 12165.3769 5043.5675 259.0424 -113365.6451 1124.4270 0.8836 0.0000 35241.8459 -53090.6154 308.7671 -88332.4613 -52896.7609 308.5427 -12366.7878 -192.5887 455313.9707 -19.1535 -14.4488 SMD 2931600 -16.2253 -5.48603 -24.6432 0 -0 244.98 PRESSURE: 2931600 -11439.2 -177.867 71.7075 -177.867 -11356.9 63.8673 75.6139 58.3559 -13256.1 GPRESSURE: 2931600 642.469 42.6567 63.3114 152.066 615.194 92.0783 12.3055 14.5882 -1042.44 PRESSAVG: 2931600 733.977 -47.191 0.776255 -47.191 582.881 42.5758 7.19944 41.4091 -1164.51 GPRESSAVG: 2931600 735.877 -48.2708 7.29535 -44.11 579.893 43.0837 1.37524 57.1923 -1160.88 ENERGY: 2931600 6346.6640 12247.0098 5015.2710 247.2401 -113632.8207 1362.1206 1.0715 0.0000 35267.0240 -53146.4197 308.9877 -88413.4437 -52952.6878 308.6607 -12017.3944 71.7395 455021.8821 50.7816 51.6312 SMD 2931700 -16.5031 -5.87704 -24.6448 0 -0 245.183 PRESSURE: 2931700 -11701.1 -457.006 -364.518 -457.006 -11641.9 285.922 -354.956 283.646 -12845 GPRESSURE: 2931700 472.78 -161.47 -147.049 -335.489 180.683 282.093 -221.879 71.8485 -930.554 PRESSAVG: 2931700 669.394 -95.1446 -79.0509 -95.1446 561.215 17.0518 -72.8579 13.5225 -1176.2 GPRESSAVG: 2931700 665.629 -91.3263 -71.7319 -95.9526 558.095 28.6567 -53.8851 4.61533 -1180.02 ENERGY: 2931700 6349.8816 12264.1725 5034.7118 235.1777 -113549.8846 1311.1081 1.3320 0.0000 35283.4246 -53070.0762 309.1314 -88353.5007 -52882.2338 309.3844 -12062.6708 -92.3639 456082.0530 18.1372 14.5670 SMD 2931800 -16.3871 -5.64282 -24.3256 0 -0 133.969 PRESSURE: 2931800 -11116.8 249.047 -103.769 249.047 -11473.2 416.046 -94.798 409.167 -13192.5 GPRESSURE: 2931800 861.862 33.6518 -58.2057 -58.1113 650.223 330.924 -211.956 591.887 -1188.77 PRESSAVG: 2931800 730.775 -17.9043 91.7783 -17.9043 309.097 105.864 99.7734 97.793 -1166.97 GPRESSAVG: 2931800 743.979 -13.753 74.0299 -23.3726 312.431 93.6341 92.2959 113.889 -1167.42 ENERGY: 2931800 6312.6279 12324.7501 5013.6076 231.4101 -113587.0148 1437.3000 2.1015 0.0000 35247.7799 -53017.4376 308.8191 -88265.2176 -52827.2527 309.1338 -11927.5033 107.7721 455824.5959 -42.3659 -37.0021 SMD 2931900 -16.155 -5.43134 -24.5089 0 -0 197.303 PRESSURE: 2931900 -11411.6 -101.748 19.495 -101.748 -11715.8 95.146 24.7015 92.3265 -13416.3 GPRESSURE: 2931900 570.605 -29.1386 24.998 -76.3776 251.028 -6.62965 89.0053 3.93113 -1320.85 PRESSAVG: 2931900 737.453 60.5974 -82.7871 60.5974 443.774 165.176 -75.0081 161.4 -1176.5 GPRESSAVG: 2931900 728.598 44.5618 -78.5319 60.4442 448.235 164.998 -73.2193 155.275 -1179.79 ENERGY: 2931900 6361.8474 12143.7694 5042.7668 262.1164 -113309.7554 1024.1883 1.7635 0.0000 35387.1362 -53086.1672 310.0401 -88473.3035 -52887.2340 308.0320 -12181.2308 -166.4063 456381.2586 1.5742 -0.9852 SMD 2932000 -16.5017 -5.66564 -24.6492 0 -0 245.684 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2932000 -11363.7 -236.112 207.894 -236.112 -11084.3 339.582 212.343 336.638 -13767.7 GPRESSURE: 2932000 914.426 -27.2678 347.729 -119.785 458.488 354.397 190.274 289.629 -1409.44 PRESSAVG: 2932000 780.709 -51.0521 27.4322 -51.0521 496.055 227.951 30.9896 226.09 -1175.69 GPRESSAVG: 2932000 777.207 -39.2259 26.7611 -46.9965 490.071 229.357 25.5123 217.302 -1161.84 TIMING: 2932000 CPU: 38374.9, 0.0229641/step Wall: 38374.9, 0.0229641/step, 27.6016 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2932000 6438.7290 12185.0354 5003.0729 232.6194 -113189.1366 1108.3668 0.9989 0.0000 35072.3351 -53147.9792 307.2820 -88220.3143 -52965.9150 308.5995 -12071.9176 -12.1757 455345.4020 33.6920 35.1451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2932000 WRITING COORDINATES TO DCD FILE AT STEP 2932000 WRITING COORDINATES TO RESTART FILE AT STEP 2932000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2932000 FINISHED WRITING RESTART VELOCITIES SMD 2932100 -16.6493 -5.6327 -24.5985 0 -0 227.734 PRESSURE: 2932100 -12086.1 -260.494 31.3914 -260.494 -11138.5 64.5991 32.2251 60.6993 -13458.1 GPRESSURE: 2932100 346.631 -204.848 -10.3984 4.50396 749.417 98.7172 30.7145 66.0059 -1311.34 PRESSAVG: 2932100 662.856 -86.076 49.986 -86.076 469.937 244.082 52.0144 239.356 -1109.15 GPRESSAVG: 2932100 672.25 -88.1021 45.122 -76.4316 478.432 237.142 58.2128 244.901 -1121.84 ENERGY: 2932100 6367.9095 12248.6435 5064.1432 258.6974 -113381.4606 1176.8058 0.8693 0.0000 35136.8125 -53127.5793 307.8469 -88264.3918 -52938.5883 308.2533 -12227.6010 -71.7642 455782.1441 7.8803 9.6152 SMD 2932200 -16.6418 -5.30038 -24.0192 0 -0 26.1387 PRESSURE: 2932200 -11719.3 -468.405 150.399 -468.405 -11262.4 -91.6141 154.326 -97.0299 -14178 GPRESSURE: 2932200 543.112 -328.312 91.6802 -310.069 554.913 -11.3426 46.3836 -120.264 -1769.16 PRESSAVG: 2932200 666.508 -56.4604 64.6719 -56.4604 483.09 116.29 68.8285 114.403 -1154.29 GPRESSAVG: 2932200 666.671 -53.7363 75.7897 -67.462 488.468 123.457 69.3785 116.51 -1155.49 ENERGY: 2932200 6359.7946 12219.3549 5033.5678 251.9687 -113505.9631 1252.9414 1.7209 0.0000 35192.9400 -53193.6747 308.3387 -88386.6148 -53006.0437 308.6480 -12386.5894 -223.7120 455875.4519 -1.5645 -0.1175 SMD 2932300 -16.3027 -4.55269 -23.8965 0 0 -16.8449 PRESSURE: 2932300 -11588.8 -352.639 367.448 -352.639 -11492.6 -102.586 366.349 -115.249 -13309 GPRESSURE: 2932300 978.494 -119.654 226.214 -114.972 571.89 117.599 349.752 147.77 -889.691 PRESSAVG: 2932300 712.915 -106.87 80.096 -106.87 404.365 156.627 82.5075 147.836 -1076.89 GPRESSAVG: 2932300 702.025 -115.382 75.3892 -99.6344 409.193 152.047 72.4458 140.254 -1070.66 ENERGY: 2932300 6363.2597 12102.0334 5050.3770 255.1329 -113780.0757 1498.6145 1.9035 0.0000 35351.7409 -53157.0138 309.7300 -88508.7547 -52969.4151 308.7634 -12130.1455 220.2309 455605.6743 13.4628 13.5182 SMD 2932400 -16.2593 -4.53697 -24.3663 0 -0 146.003 PRESSURE: 2932400 -11436 -141.411 -97.8228 -141.411 -12168.9 32.769 -96.9108 19.6081 -13236.8 GPRESSURE: 2932400 741.75 40.0936 50.498 -121.168 270.329 150.977 87.1366 161.729 -1078.23 PRESSAVG: 2932400 677.977 -21.3456 -147.807 -21.3456 480.059 16.4155 -149.503 3.99725 -1115.45 GPRESSAVG: 2932400 675.589 -20.7918 -145.223 -29.8513 479.879 19.2015 -145.22 17.9383 -1114.56 ENERGY: 2932400 6412.8176 12254.5276 4995.0578 243.3678 -113433.7479 1143.0888 1.2115 0.0000 35244.9816 -53138.6953 308.7946 -88383.6769 -52958.3817 309.7112 -12280.6084 -22.0506 456199.3767 14.1961 13.6366 SMD 2932500 -16.3576 -4.47536 -24.2097 0 -0 91.2554 PRESSURE: 2932500 -12065 248.577 -487.028 248.577 -11951 -97.8308 -481.542 -107.25 -14030.6 GPRESSURE: 2932500 340.195 23.2317 -168.513 105.581 241.699 86.5631 -220.123 8.15119 -1728.61 PRESSAVG: 2932500 672.52 -74.8815 -124.625 -74.8815 383.107 18.8398 -123.181 11.5672 -1076.28 GPRESSAVG: 2932500 678.784 -77.2427 -120.122 -75.0581 374.52 19.2486 -126.982 -1.07649 -1082.97 ENERGY: 2932500 6359.0761 12262.6114 4964.1140 242.2733 -113203.0473 1135.5106 2.0938 0.0000 35086.7733 -53150.5948 307.4085 -88237.3681 -52969.2080 308.8164 -12682.2115 -382.2394 455992.1700 -6.8860 -9.8892 SMD 2932600 -16.5445 -4.43051 -24.0556 0 -0 37.3625 PRESSURE: 2932600 -11638.7 370.597 -634.009 370.597 -12112.5 172.261 -633.088 168.101 -12933.6 GPRESSURE: 2932600 595.524 83.5946 -425.796 157.748 367.252 154.667 -247.01 148.709 -801.587 PRESSAVG: 2932600 684.637 31.7762 -115.826 31.7762 463.004 63.8601 -113.267 56.1437 -1095.26 GPRESSAVG: 2932600 682.593 32.0191 -117.384 31.7987 454.548 74.1862 -111.482 58.0622 -1095.21 ENERGY: 2932600 6333.2660 12247.0125 5025.7173 219.3038 -113546.4785 1375.7884 2.1314 0.0000 35179.8438 -53163.4155 308.2239 -88343.2592 -52977.3230 308.3335 -12228.2705 53.7298 456219.1710 17.4615 13.9777 SMD 2932700 -16.9318 -4.28348 -23.7681 0 0 -62.8368 PRESSURE: 2932700 -11579.9 -14.5671 -104.562 -14.5671 -12323.7 97.9818 -109.234 103.956 -12873.4 GPRESSURE: 2932700 572.597 -73.1482 56.8391 -175.177 283.718 -160.224 -22.2496 51.677 -751.901 PRESSAVG: 2932700 642.857 41.7897 -150.631 41.7897 234.325 26.3654 -152.519 29.1481 -927.946 GPRESSAVG: 2932700 640.974 46.0735 -146.569 44.861 241.78 16.2617 -153.863 19.8001 -928.611 ENERGY: 2932700 6398.6687 12244.0357 5033.8806 267.5414 -113478.7876 1159.8470 2.6849 0.0000 35267.8277 -53104.3016 308.9948 -88372.1294 -52920.5015 308.4381 -12258.9940 34.8048 456615.8488 -16.9213 -15.2858 SMD 2932800 -16.9116 -4.67674 -23.8177 0 0 -45.9529 PRESSURE: 2932800 -11264.5 -95.8475 -320.281 -95.8475 -12209.1 -116.03 -319.067 -113.326 -13605 GPRESSURE: 2932800 569.456 -199.613 -163.734 -60.3165 14.9117 -98.8432 -194.018 26.1175 -1333.54 PRESSAVG: 2932800 660.358 -58.5756 -223.099 -58.5756 344.738 9.82807 -224.962 13.727 -1032.65 GPRESSAVG: 2932800 659.883 -60.2863 -236.769 -61.7276 349.056 21.2303 -225.252 36.4661 -1033.29 ENERGY: 2932800 6324.0944 12327.4822 5057.5709 254.9017 -113501.3237 1099.4237 4.0001 0.0000 35328.9105 -53104.9402 309.5299 -88433.8507 -52919.6797 309.5543 -12359.5090 -249.7232 456028.8055 -9.1846 -8.1168 SMD 2932900 -16.8346 -4.3108 -24.0002 0 -0 17.0977 PRESSURE: 2932900 -11580.4 98.0473 -337.666 98.0473 -12403.4 382.72 -333.318 383.239 -13744.4 GPRESSURE: 2932900 448.657 -69.0133 -326.768 -5.10829 16.942 220.921 -5.51947 300.215 -1617.63 PRESSAVG: 2932900 671.973 -52.8955 -149.134 -52.8955 456.074 91.0446 -145.556 95.1013 -1029.47 GPRESSAVG: 2932900 677.231 -52.8057 -148.235 -43.3057 446.768 86.6661 -145.905 86.7601 -1025.1 ENERGY: 2932900 6428.8502 12243.3086 4953.4613 241.4214 -113636.0595 1265.9207 3.8126 0.0000 35413.2632 -53086.0215 310.2690 -88499.2847 -52900.6858 309.1887 -12576.0880 -384.0103 455428.1461 32.8602 32.9652 SMD 2933000 -16.3885 -3.87397 -23.8108 0 0 -49.0387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2933000 -11408 -234.726 -712.162 -234.726 -11507.6 510.249 -705.385 499.859 -12359 GPRESSURE: 2933000 806.299 -217.783 -526.677 -186.874 877.816 253.921 -586.597 128.089 -514.99 PRESSAVG: 2933000 771.911 -32.1817 -177.066 -32.1817 323.774 97.8549 -170.076 93.0359 -1063.49 GPRESSAVG: 2933000 771.33 -19.8148 -177.355 -40.2943 320.853 91.4383 -156.863 83.7464 -1055.53 TIMING: 2933000 CPU: 38397.7, 0.0228394/step Wall: 38397.7, 0.0228394/step, 27.4454 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2933000 6383.4479 12249.0045 5029.0015 228.0640 -113716.7304 1520.4545 4.7064 0.0000 35179.7152 -53122.3365 308.2228 -88302.0517 -52933.3271 309.2795 -11758.1886 389.7081 455409.5763 10.7332 12.2176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2933000 WRITING COORDINATES TO DCD FILE AT STEP 2933000 WRITING COORDINATES TO RESTART FILE AT STEP 2933000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2933000 FINISHED WRITING RESTART VELOCITIES SMD 2933100 -16.105 -3.81742 -23.9275 0 0 -8.84342 PRESSURE: 2933100 -11574.5 -64.3895 -206.781 -64.3895 -12318 217.42 -206.585 212.722 -13000.5 GPRESSURE: 2933100 631.33 -176.832 -64.4237 -246.405 28.6123 68.3533 -16.512 95.0359 -985.949 PRESSAVG: 2933100 701.671 -73.5126 -164.751 -73.5126 377.162 63.9661 -158.978 57.1811 -1130.19 GPRESSAVG: 2933100 703.804 -87.5257 -149.565 -67.6752 382.413 63.255 -174.302 69.5473 -1135.26 ENERGY: 2933100 6302.5318 12377.6944 5015.8255 257.1921 -113838.1921 1562.2559 3.6306 0.0000 35280.9617 -53038.1000 309.1098 -88319.0617 -52845.8979 309.2158 -12297.6839 -108.6687 456010.0011 -17.1189 -16.3468 SMD 2933200 -15.9585 -3.69804 -23.9137 0 0 -13.9952 PRESSURE: 2933200 -11545.8 9.09641 -241.555 9.09641 -11911.5 626.144 -241.453 618.212 -13468.7 GPRESSURE: 2933200 765.852 -67.7243 -113.634 -46.174 351.031 474.605 -188.406 380.734 -1165.36 PRESSAVG: 2933200 702.188 -11.6319 -93.5219 -11.6319 339.259 166.913 -92.7116 163.561 -1021.34 GPRESSAVG: 2933200 701.203 -4.02566 -108.018 -12.5962 337.348 171.483 -88.1041 159.023 -1024.68 ENERGY: 2933200 6357.1311 12151.9649 4985.5223 251.2787 -113584.4951 1394.8460 4.7011 0.0000 35433.8407 -53005.2103 310.4493 -88439.0510 -52820.5514 309.1978 -12308.6609 -16.1576 456510.4664 6.7024 4.6251 SMD 2933300 -16.2634 -3.8506 -23.7662 0 0 -65.5763 PRESSURE: 2933300 -12132.8 -170.39 -444.534 -170.39 -12178.4 322.113 -449.023 312.376 -13742.1 GPRESSURE: 2933300 259.887 -46.3387 -289.61 -122.017 40.897 198.63 -258.935 215.731 -1467.32 PRESSAVG: 2933300 731.876 -49.1254 -209.812 -49.1254 382.688 173.928 -210.085 165.994 -1042.62 GPRESSAVG: 2933300 729.441 -50.4096 -200.113 -47.3218 382.135 168.17 -206.524 168.547 -1040.36 ENERGY: 2933300 6468.2082 12326.3670 4991.4476 254.3326 -113714.5718 1311.1718 3.6794 0.0000 35300.4297 -53058.9355 309.2804 -88359.3651 -52870.4730 309.0287 -12684.4156 -388.8462 455307.3306 23.9806 23.7390 SMD 2933400 -16.3485 -3.86509 -23.9028 0 0 -18.482 PRESSURE: 2933400 -10683.1 1.49608 -407.774 1.49608 -11300.2 158.396 -409.061 146.13 -12776.3 GPRESSURE: 2933400 1587.4 19.0358 -197.107 27.9111 950.878 -4.52238 -298.342 -99.6405 -319.483 PRESSAVG: 2933400 688.328 -1.0849 -154.658 -1.0849 303.647 106.666 -156.882 95.5808 -1037.34 GPRESSAVG: 2933400 681.949 12.0088 -152.203 -8.59842 309.783 119.076 -153.365 84.9192 -1041.43 ENERGY: 2933400 6431.5823 12227.7981 5011.6373 242.3026 -113436.0131 1296.0678 4.5936 0.0000 35113.7909 -53108.2406 307.6452 -88222.0314 -52933.2128 309.9022 -11586.5343 739.5971 454539.4371 -15.1205 -16.5668 SMD 2933500 -16.6695 -4.02394 -23.9068 0 0 -17.4532 PRESSURE: 2933500 -11593 -246.028 28.5306 -246.028 -12212 492.977 27.8342 480.05 -13164.3 GPRESSURE: 2933500 363.185 72.5313 93.4684 -1.34955 30.9244 233.032 54.7583 430.022 -1015.42 PRESSAVG: 2933500 662.393 -31.9637 -103.133 -31.9637 439.242 196.992 -105.836 183.571 -1086.78 GPRESSAVG: 2933500 672.983 -41.1269 -104.525 -20.1782 439.963 180.499 -105.12 191.902 -1095.42 ENERGY: 2933500 6438.0398 12248.7092 5009.5730 250.5414 -113540.2012 1167.4709 3.5987 0.0000 35313.8383 -53108.4297 309.3979 -88422.2680 -52925.7136 308.7977 -12323.0734 -207.1039 455250.0745 4.9519 5.8407 SMD 2933600 -17.0921 -3.97188 -23.8786 0 0 -27.5777 PRESSURE: 2933600 -11070.4 -127.137 -120.277 -127.137 -11923.6 444.791 -122.544 428.657 -12991.5 GPRESSURE: 2933600 901.737 138.803 -37.9948 49.4071 226.644 542.188 -69.0277 508.818 -859.764 PRESSAVG: 2933600 612.884 22.2179 15.0859 22.2179 442.198 67.2534 15.926 48.7397 -1027.32 GPRESSAVG: 2933600 609.221 23.8632 2.22615 11.7775 434.089 77.989 6.05553 53.9547 -1023.12 ENERGY: 2933600 6372.8612 12417.2982 5037.5927 264.7620 -113304.8138 1109.6676 2.9703 0.0000 35127.0204 -52972.6415 307.7611 -88099.6618 -52779.8966 309.2973 -11995.1787 89.5391 456318.4001 9.2542 6.7296 SMD 2933700 -16.468 -3.77191 -24.5026 0 -0 188.838 PRESSURE: 2933700 -11397.8 -442.222 -76.3641 -442.222 -11657.9 267.987 -80.1423 262.147 -13285.3 GPRESSURE: 2933700 832.948 2.97609 43.297 -98.9412 397.923 287.71 6.81569 202.053 -1169.88 PRESSAVG: 2933700 773.298 -90.9325 -23.7957 -90.9325 330.336 242.847 -28.3871 233.578 -1151.35 GPRESSAVG: 2933700 773.547 -93.6307 -20.9276 -83.4514 333.026 243.884 -30.0499 225.383 -1147.66 ENERGY: 2933700 6525.1216 12130.4456 5050.8410 257.2617 -113486.2147 1308.3289 1.6322 0.0000 35259.9715 -52952.6123 308.9259 -88212.5838 -52772.3307 309.1374 -12113.6550 20.3297 455584.1786 -15.9040 -13.6960 SMD 2933800 -16.1663 -3.52888 -24.4627 0 -0 174.632 PRESSURE: 2933800 -11700.8 -41.4062 -263.508 -41.4062 -11545.7 503.557 -257.571 505.81 -13138.8 GPRESSURE: 2933800 425.136 -22.6019 -230.404 15.2379 465.698 100.93 -247.278 144.46 -994.418 PRESSAVG: 2933800 769.956 37.251 -27.3661 37.251 430.41 302.004 -24.6674 304.697 -1153.91 GPRESSAVG: 2933800 768.235 37.0277 -22.3034 29.2226 433.157 296.127 -11.6495 306.125 -1147.17 ENERGY: 2933800 6292.9549 12355.1772 5039.1582 242.1611 -113466.5046 1267.3875 0.8432 0.0000 35251.8837 -53016.9388 308.8551 -88268.8225 -52823.2043 310.3545 -12128.4058 -34.5282 456381.2952 15.4852 18.0737 SMD 2933900 -16.2048 -3.58061 -23.8906 0 0 -24.4546 PRESSURE: 2933900 -11673.5 73.9165 102.478 73.9165 -11480.4 125.253 108.839 125.813 -13766.2 GPRESSURE: 2933900 579.395 -34.9404 151.874 83.7379 592.053 -102.887 107.082 -138.964 -1490.63 PRESSAVG: 2933900 661.466 39.9313 41.0883 39.9313 435.532 181.679 46.9315 180.653 -1125.99 GPRESSAVG: 2933900 668.021 25.031 35.6002 50.6497 437.874 189.864 47.0205 183.516 -1138.5 ENERGY: 2933900 6325.8820 12231.0671 4993.6801 260.5191 -113214.3895 1123.0296 1.0782 0.0000 35284.6489 -52994.4846 309.1421 -88279.1335 -52802.3125 309.4025 -12306.7071 -106.3930 457112.3965 -9.6640 -10.8695 SMD 2934000 -16.3585 -3.84224 -24.3487 0 -0 134.331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2934000 -11528.1 -122.259 326.176 -122.259 -11438.2 147.635 325.028 140.313 -13357.6 GPRESSURE: 2934000 843.545 -158.616 137.986 50.6277 647.334 156.579 147.475 70.2617 -1127.35 PRESSAVG: 2934000 756.212 -20.6312 0.572727 -20.6312 509.025 151.457 4.00987 151.375 -1210.4 GPRESSAVG: 2934000 746.82 -4.03011 -1.42924 -18.8372 506.652 149.068 -9.81658 139.663 -1200.85 TIMING: 2934000 CPU: 38420.8, 0.0230438/step Wall: 38420.8, 0.0230438/step, 27.6846 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2934000 6423.4472 12263.3733 5009.8469 248.1147 -113229.9255 1166.9779 2.5108 0.0000 35262.9345 -52852.7202 308.9519 -88115.6547 -52667.6336 309.7102 -12107.9553 121.1782 455598.6845 18.2780 17.5423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2934000 WRITING COORDINATES TO DCD FILE AT STEP 2934000 WRITING COORDINATES TO RESTART FILE AT STEP 2934000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2934000 FINISHED WRITING RESTART VELOCITIES SMD 2934100 -16.4242 -3.44707 -24.3014 0 -0 117.565 PRESSURE: 2934100 -11197 213.69 234.381 213.69 -11687.5 91.4347 235.047 89.7812 -12951.6 GPRESSURE: 2934100 786.548 184.084 179.031 -52.3011 408.229 54.8591 251.967 -16.9878 -1062.45 PRESSAVG: 2934100 737.365 96.822 52.9103 96.822 442.297 128.669 53.8472 123.434 -1208.61 GPRESSAVG: 2934100 724.739 94.3163 66.9909 88.3128 449.384 128.273 45.8866 123.803 -1206.98 ENERGY: 2934100 6263.3114 12344.3392 5056.8299 248.3239 -113347.9090 1174.6191 2.1918 0.0000 35301.0429 -52957.2507 309.2858 -88258.2936 -52762.5442 309.1474 -11945.3781 44.1102 455287.4284 -9.6487 -10.9540 SMD 2934200 -16.1525 -3.48055 -23.9407 0 0 -8.08522 PRESSURE: 2934200 -11683.4 -18.8885 -206.198 -18.8885 -11414 336.724 -203.895 334.832 -13344.3 GPRESSURE: 2934200 454.176 -57.7163 50.0919 -51.7315 546.33 314.65 -75.7548 95.3096 -1204.23 PRESSAVG: 2934200 761.885 64.9453 21.1039 64.9453 533.326 155.161 21.293 151.766 -1241.33 GPRESSAVG: 2934200 780.125 70.6876 10.8069 70.7238 523.028 145.093 35.2958 157.926 -1246.57 ENERGY: 2934200 6384.9032 12255.3585 5015.7622 240.6519 -113068.3648 915.8755 1.7850 0.0000 35354.2953 -52899.7332 309.7523 -88254.0284 -52718.2958 310.0686 -12147.2490 -67.9082 455380.2458 17.9615 18.8607 SMD 2934300 -16.1101 -3.29686 -23.7749 0 0 -66.0569 PRESSURE: 2934300 -11408 -154.931 -87.3282 -154.931 -12363 -20.9697 -81.0669 -33.1022 -13896.3 GPRESSURE: 2934300 443.718 15.7441 -156.859 -280.577 5.3759 13.1715 -129.442 -153.056 -1498.62 PRESSAVG: 2934300 700.793 93.8915 -13.7628 93.8915 533.762 64.3484 -9.31272 56.6375 -1292.7 GPRESSAVG: 2934300 703.356 97.6235 -10.2089 83.1455 539.649 62.5399 -25.1755 57.3309 -1287.43 ENERGY: 2934300 6440.8848 12337.8880 4938.4825 245.6679 -113189.7479 1038.3412 1.6507 0.0000 35275.2470 -52911.5859 309.0598 -88186.8328 -52732.9720 310.2946 -12555.7940 -349.8421 455919.4999 -19.3818 -14.8076 SMD 2934400 -15.9716 -2.95953 -24.0865 0 -0 41.8514 PRESSURE: 2934400 -11427.9 546.535 -130.778 546.535 -11338.6 -18.1721 -128.045 -40.3407 -14007.8 GPRESSURE: 2934400 672.132 339.836 -184.894 180.605 706.585 11.4538 -35.9654 -172.619 -1297.65 PRESSAVG: 2934400 767.533 144.194 -109.599 144.194 507.382 37.575 -107.313 17.4758 -1276.87 GPRESSAVG: 2934400 758.836 125.187 -109.451 154.434 500.479 43.4719 -94.2294 17.8672 -1279.52 ENERGY: 2934400 6285.0391 12125.4773 4977.0354 242.2465 -113177.2222 1008.9994 1.9256 0.0000 35529.3045 -53007.1944 311.2857 -88536.4989 -52815.8477 309.6000 -12258.1172 27.0230 455439.8441 -0.6516 -6.7367 SMD 2934500 -16.244 -3.10669 -23.9092 0 0 -20.0967 PRESSURE: 2934500 -11900.8 140.789 -240.596 140.789 -12219 22.2694 -235.109 5.58998 -13709.9 GPRESSURE: 2934500 409.698 214.772 -12.6068 77.5354 -170.821 -106.187 50.5461 65.4784 -1487.72 PRESSAVG: 2934500 822.533 102.471 -25.6305 102.471 522.777 -4.90549 -21.9684 -27.8787 -1347.62 GPRESSAVG: 2934500 825.008 109.268 -22.7259 98.0682 519.986 0.885625 -13.5892 -24.3376 -1348.88 ENERGY: 2934500 6442.8475 12273.2765 4979.0334 242.9768 -112964.3702 898.8187 1.2138 0.0000 35138.3332 -52987.8703 307.8602 -88126.2036 -52805.9936 309.3613 -12609.8855 -416.2814 454775.4633 -0.7712 -1.2957 SMD 2934600 -16.3997 -4.03483 -23.6325 0 0 -116.548 PRESSURE: 2934600 -12226.9 -503.196 -0.448923 -503.196 -11687.8 -83.4875 4.92771 -93.414 -13111.4 GPRESSURE: 2934600 149.097 -334.155 67.5284 -321.874 322.267 -141.287 13.4307 -69.4818 -1083.07 PRESSAVG: 2934600 687.364 164.431 -3.74116 164.431 451.513 77.1555 1.54448 65.5536 -1061.66 GPRESSAVG: 2934600 689.064 166.947 -11.8189 158.709 457.392 64.5491 0.821894 67.6661 -1064.24 ENERGY: 2934600 6382.4377 12294.7735 5012.0568 238.8599 -113345.2948 1136.4869 0.9157 0.0000 35235.1190 -53044.6452 308.7082 -88279.7641 -52862.6848 309.8749 -12342.0401 -203.9026 454621.5648 25.7382 27.4063 SMD 2934700 -16.9446 -4.198 -23.8929 0 0 -26.4419 PRESSURE: 2934700 -10888.9 142.444 -5.00411 142.444 -11184.2 402.053 -0.83294 403.881 -13331.3 GPRESSURE: 2934700 1222.65 82.0648 -73.7064 182.371 779.752 291.144 34.1193 213.026 -1172.36 PRESSAVG: 2934700 570.052 117.503 -17.4891 117.503 468.815 94.8963 -11.7745 93.466 -1138.74 GPRESSAVG: 2934700 565.697 108.757 -12.9782 134.71 468.411 107.554 -23.165 81.0684 -1138.12 ENERGY: 2934700 6360.9310 12221.9540 4995.3993 257.8677 -113496.8328 1329.5921 0.8003 0.0000 35290.5975 -53039.6910 309.1943 -88330.2885 -52854.5321 309.5437 -11801.4615 276.6806 455097.5595 -33.2895 -34.6722 SMD 2934800 -17.1397 -4.78588 -23.8796 0 0 -31.4164 PRESSURE: 2934800 -11439.9 -144.118 230.957 -144.118 -12005.7 49.9062 228.765 41.8708 -13921.9 GPRESSURE: 2934800 614.273 -165.617 45.3649 -68.7197 195.501 198.558 47.0398 -8.771 -1655.72 PRESSAVG: 2934800 703.747 103.484 33.7345 103.484 449.709 134.467 34.028 135.271 -1151.71 GPRESSAVG: 2934800 698.579 105.068 23.4541 87.6446 448.906 123.92 46.197 146.782 -1143.43 ENERGY: 2934800 6403.4975 12308.8123 4996.2606 270.6589 -113254.6921 1125.2533 0.7293 0.0000 35045.6086 -53103.8715 307.0478 -88149.4802 -52920.4622 308.7625 -12455.8235 -281.9819 456228.6488 0.5825 1.3512 SMD 2934900 -17.0441 -4.62915 -23.4601 0 0 -177.473 PRESSURE: 2934900 -11812.2 -120.557 14.943 -120.557 -11518.5 122.495 18.2342 100.689 -13623.5 GPRESSURE: 2934900 530.52 -171.688 -26.1863 -63.2635 538.542 84.0603 15.8596 53.8567 -1281.06 PRESSAVG: 2934900 642.119 158.675 -0.612648 158.675 384.943 22.6888 -2.63986 7.99043 -1017.21 GPRESSAVG: 2934900 646.872 163.715 12.0559 165.964 391.129 32.1692 -10.1424 5.54699 -1026.28 ENERGY: 2934900 6376.4480 12230.2946 5014.8514 245.4049 -113258.9394 1097.8664 2.0691 0.0000 35204.4955 -53087.5095 308.4399 -88292.0051 -52901.0184 309.4560 -12318.0417 -70.6657 455282.4913 3.2845 3.9068 SMD 2935000 -16.9628 -4.50882 -23.6534 0 0 -110.696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2935000 -11209.9 390.446 -190.194 390.446 -11792.9 -199.051 -182.311 -215.293 -12967 GPRESSURE: 2935000 1195.81 329.439 -144.172 153.858 469.928 -147.626 -196.047 -176.807 -890.426 PRESSAVG: 2935000 718.31 137.744 36.8104 137.744 375.436 29.7099 42.6783 14.1956 -1104.55 GPRESSAVG: 2935000 717.247 135.254 37.757 138.192 367.591 20.874 38.6299 14.3483 -1100.79 TIMING: 2935000 CPU: 38443.7, 0.0228812/step Wall: 38443.7, 0.0228812/step, 27.4828 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2935000 6262.1419 12282.3506 4938.6829 252.4184 -113219.3642 1117.6958 1.2847 0.0000 35259.6558 -53105.1341 308.9232 -88364.7899 -52921.6020 308.8333 -11989.9122 258.4360 454550.4817 -3.6021 -5.3174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2935000 WRITING COORDINATES TO DCD FILE AT STEP 2935000 WRITING COORDINATES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART VELOCITIES SMD 2935100 -16.8071 -4.32127 -24.0484 0 -0 26.2022 PRESSURE: 2935100 -11527.5 300.771 -139.914 300.771 -11944.4 182.468 -129.286 165.416 -13231 GPRESSURE: 2935100 815.913 265.712 -220.075 233.583 323.527 213.477 -191.693 -9.60146 -1062.03 PRESSAVG: 2935100 753.322 72.8505 27.3106 72.8505 299.093 92.8867 36.8393 73.6903 -1095.38 GPRESSAVG: 2935100 749.962 77.0186 15.8576 68.9354 301.763 98.9559 33.7373 68.9636 -1088.43 ENERGY: 2935100 6485.0222 12129.0493 4998.4988 250.4092 -113504.3950 1243.9848 1.3789 0.0000 35201.9486 -53194.1033 308.4176 -88396.0519 -53008.0076 309.2272 -12234.2644 25.8027 454831.7004 -14.3206 -12.2342 SMD 2935200 -16.4663 -4.22114 -23.9148 0 0 -20.5664 PRESSURE: 2935200 -11219.2 159.778 105.838 159.778 -11867.6 253.298 120.029 231.2 -13455.3 GPRESSURE: 2935200 869.719 195.096 123.746 136.384 135.526 116.656 11.7 -7.53856 -1405.52 PRESSAVG: 2935200 812.479 109.005 21.1627 109.005 305.237 49.601 33.201 29.3725 -1103.87 GPRESSAVG: 2935200 811.635 115.094 27.9585 113.86 306.851 44.0587 35.5189 33.5112 -1110.01 ENERGY: 2935200 6337.8356 12253.4273 5053.9011 238.3498 -113274.9919 989.8033 1.7766 0.0000 35238.4440 -53161.4541 308.7373 -88399.8982 -52973.4754 309.2164 -12180.7040 -133.4251 455557.2959 4.6151 2.8252 LDB: ============= START OF LOAD BALANCING ============== 38455.8 LDB: ============== END OF LOAD BALANCING =============== 38455.8 SMD 2935300 -16.754 -3.67346 -24.0519 0 -0 26.6977 PRESSURE: 2935300 -11483.9 151.544 387.827 151.544 -11889.9 -40.1891 399.262 -49.1168 -13662.8 GPRESSURE: 2935300 536.892 72.2015 312.215 67.3882 393.031 -65.3204 315.634 30.2987 -1396.66 PRESSAVG: 2935300 803.352 161.863 87.2836 161.863 366.096 94.0975 101.35 77.9179 -1212.12 GPRESSAVG: 2935300 802.844 153.695 84.7489 161.068 361.106 97.2553 99.4864 70.0927 -1214.91 ENERGY: 2935300 6375.4235 12206.5875 5041.2492 236.8041 -113160.1116 971.7546 1.3685 0.0000 35166.7379 -53160.1863 308.1091 -88326.9243 -52975.6478 308.3072 -12345.5344 -155.5782 455809.9272 -14.2242 -16.9872 LDB: ============= START OF LOAD BALANCING ============== 38458.1 LDB: TIME 38458.1 LOAD: AVG 1.51088 MAX 1.55783 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22894 LDB: TIME 38458.1 LOAD: AVG 1.51088 MAX 1.55783 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22894 LDB: ============== END OF LOAD BALANCING =============== 38458.1 SMD 2935400 -16.6076 -3.75548 -23.8335 0 0 -49.5042 PRESSURE: 2935400 -11053.5 -341.383 253.055 -341.383 -11994.1 482.902 261.82 473.684 -14066.6 GPRESSURE: 2935400 635.252 -167.952 56.5482 -120.529 82.0772 417.047 56.6104 351.401 -1512.4 PRESSAVG: 2935400 844.755 69.761 -11.5729 69.761 299.577 55.9486 -3.05837 44.6879 -1234.51 GPRESSAVG: 2935400 848.388 61.8306 -13.7676 73.4452 305.965 62.4022 1.8662 56.8099 -1228.61 ENERGY: 2935400 6306.3125 12178.6221 5064.6999 253.6252 -113213.9121 962.4825 1.8427 0.0000 35225.6049 -53220.7222 308.6248 -88446.3271 -53034.8135 308.7972 -12371.4026 -265.0247 456074.8579 -30.0597 -24.7517 SMD 2935500 -16.5067 -3.771 -23.6356 0 0 -118.602 PRESSURE: 2935500 -10724.5 168.2 247.661 168.2 -11072.6 358.716 254.256 348.603 -12651.6 GPRESSURE: 2935500 1250.95 159.738 347.804 98.2977 1012.27 326.016 232.918 219.936 -526.507 PRESSAVG: 2935500 693.756 132.106 49.0854 132.106 396.761 271.661 58.5119 263.17 -1085.57 GPRESSAVG: 2935500 704.159 139.984 54.6991 132.477 399.33 256.159 59.5757 255.192 -1095.29 ENERGY: 2935500 6390.3011 12234.4828 5078.9314 234.2809 -113677.2978 1336.0878 1.9796 0.0000 35077.9067 -53323.3276 307.3308 -88401.2343 -53145.6947 308.9398 -11482.9232 578.9029 455802.3100 1.6482 2.7331 SMD 2935600 -16.4769 -4.36123 -23.7021 0 0 -95.8298 PRESSURE: 2935600 -11911.7 196.438 498.502 196.438 -11671.5 334.902 500.434 326.809 -13607.7 GPRESSURE: 2935600 135.888 93.6526 310.95 76.5333 428.786 361.509 359.749 371.478 -1296.98 PRESSAVG: 2935600 687.562 72.3153 87.9077 72.3153 453.921 165.069 93.3888 156.951 -1246.78 GPRESSAVG: 2935600 684.6 65.9493 78.3349 71.3563 447.199 169.148 94.6777 159.705 -1234.35 ENERGY: 2935600 6435.7287 12224.9689 4988.0602 231.0360 -112998.3861 903.9543 1.9891 0.0000 34993.6592 -53218.9897 306.5927 -88212.6489 -53033.2933 307.6202 -12396.9695 -244.1015 455839.2594 -35.0985 -34.1850 SMD 2935700 -16.5438 -4.86536 -24.3576 0 -0 131.526 PRESSURE: 2935700 -11679.7 227.226 433.483 227.226 -11792.1 125.928 433.117 124.969 -13777.3 GPRESSURE: 2935700 592.823 93.4384 194.264 38.3929 473.46 143.09 311.813 226.424 -1344.05 PRESSAVG: 2935700 789.585 113.507 89.4853 113.507 418.486 200.417 90.6667 195.15 -1124.52 GPRESSAVG: 2935700 785.708 119.304 92.7091 107.079 423.73 188.168 78.1 192.941 -1131.21 ENERGY: 2935700 6396.5133 12241.0511 4992.9799 259.8386 -113427.1436 1158.8391 1.5769 0.0000 35077.1031 -53299.2416 307.3238 -88376.3447 -53113.1219 308.2827 -12416.3688 -92.5895 454609.3780 27.8500 26.0766 SMD 2935800 -16.2704 -5.10107 -24.7367 0 -0 262.857 PRESSURE: 2935800 -11240.9 361.411 119.925 361.411 -12029.8 47.7519 115.47 49.8003 -13570.3 GPRESSURE: 2935800 1034.4 240.636 104.638 137.43 464.893 217.082 66.5891 167.747 -1288.63 PRESSAVG: 2935800 647.531 143.457 172.216 143.457 510.763 207.226 169.603 210.282 -1105.03 GPRESSAVG: 2935800 649.971 140.427 179.32 135.535 501.093 215.792 172.671 212.683 -1109.17 ENERGY: 2935800 6327.6042 12314.1386 5061.8676 250.3547 -113569.2879 1249.5700 0.9675 0.0000 35173.1048 -53191.6805 308.1649 -88364.7852 -53007.7399 308.4623 -12280.3255 70.2194 454454.2554 17.7532 13.9639 SMD 2935900 -16.0683 -5.13496 -24.8814 0 -0 312.791 PRESSURE: 2935900 -11452.1 -110.998 255.671 -110.998 -11247.9 150.864 256.295 145.73 -13471.1 GPRESSURE: 2935900 600.05 -124.137 196.519 -155.515 752.516 -8.05878 115.715 -49.6416 -1384.21 PRESSAVG: 2935900 685.24 -6.61946 -30.8466 -6.61946 443.087 193.505 -31.9062 191.134 -1053.69 GPRESSAVG: 2935900 684.565 -2.22718 -35.1453 -5.07652 446.578 198.435 -28.2892 188.819 -1052.71 ENERGY: 2935900 6328.1911 12264.9668 4986.4418 240.8678 -113095.1686 1071.2042 1.5229 0.0000 34957.2593 -53244.7146 306.2738 -88201.9739 -53061.9899 309.1824 -12057.0470 -10.5476 455312.3350 24.8786 26.1439 SMD 2936000 -16.4359 -4.8992 -24.3949 0 -0 143.436 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2936000 WRITING COORDINATES TO RESTART FILE AT STEP 2936000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2936000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2936000 -11457.7 -80.441 30.4974 -80.441 -11473.7 -19.425 33.2867 -31.7094 -13982.8 GPRESSURE: 2936000 795.096 -100.551 -73.9996 -96.3736 775.511 -106.147 87.151 -229.74 -1446.08 PRESSAVG: 2936000 704.353 64.5076 71.135 64.5076 406.491 135.218 72.1998 129.514 -1182.08 GPRESSAVG: 2936000 697.05 65.4615 77.4404 64.5934 410.516 138.693 63.4667 123.02 -1176.06 TIMING: 2936000 CPU: 38466.6, 0.02292/step Wall: 38466.6, 0.02292/step, 27.5231 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2936000 6447.0506 12095.5207 4948.7217 242.3938 -113518.8680 1320.4055 1.7926 0.0000 35168.8717 -53294.1115 308.1278 -88462.9833 -53108.4982 307.8676 -12304.7619 41.5079 454767.4042 -23.7457 -22.8330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2936000 SMD 2936100 -15.9842 -4.30154 -24.1782 0 -0 67.8225 PRESSURE: 2936100 -11994.6 217.362 -329.054 217.362 -11783.4 369.535 -327.021 357.881 -13577 GPRESSURE: 2936100 301.228 31.5394 -247.839 135.748 338.708 66.7224 -237.831 173.309 -1417.71 PRESSAVG: 2936100 676.346 120.409 15.0765 120.409 541.361 54.5008 19.176 40.1865 -1214.13 GPRESSAVG: 2936100 681.154 116.533 -3.71526 123.867 534.63 51.9874 29.3997 41.8117 -1215.05 ENERGY: 2936100 6440.2813 12231.8180 4978.4479 238.9823 -113344.1050 1138.9531 1.9516 0.0000 35025.1930 -53288.4779 306.8690 -88313.6708 -53106.0231 308.6849 -12451.6738 -259.2588 454574.2755 1.1920 0.2456 SMD 2936200 -16.0647 -3.77802 -23.9898 0 -0 2.02489 PRESSURE: 2936200 -11720.9 172.221 -430.924 172.221 -11465.2 60.1858 -424.526 54.797 -12893.8 GPRESSURE: 2936200 466.302 68.24 -335.67 210.987 666.688 106.536 -194.877 60.8088 -1035.44 PRESSAVG: 2936200 574.613 42.2256 1.62216 42.2256 501.747 115.939 4.98651 104.425 -1048.52 GPRESSAVG: 2936200 583.385 43.0989 12.7246 47.7426 498.973 117.006 8.04009 105.686 -1044.83 ENERGY: 2936200 6288.2591 12250.9722 4981.7180 236.7672 -113111.9541 1015.0217 1.7038 0.0000 35176.5458 -53160.9664 308.1950 -88337.5122 -52981.6891 308.3373 -12026.6046 32.5157 455412.7094 9.2817 12.5095 SMD 2936300 -16.1125 -3.7733 -23.802 0 0 -63.5595 PRESSURE: 2936300 -11773.9 29.9034 550.686 29.9034 -11474.1 -113.305 566.157 -117.678 -13381 GPRESSURE: 2936300 458.867 169.673 301.103 -166.107 784.671 -99.4172 198.295 124.076 -1115.75 PRESSAVG: 2936300 613.323 51.5553 108.594 51.5553 574.71 49.4546 120.922 45.0784 -1182.74 GPRESSAVG: 2936300 608.326 57.7285 109.825 52.4029 578.942 50.8137 115.308 43.7958 -1176.71 ENERGY: 2936300 6503.6941 12211.1716 4937.9890 259.6007 -113338.4941 1164.6672 2.8227 0.0000 35150.5330 -53108.0160 307.9671 -88258.5490 -52923.3978 308.7361 -12209.6617 42.5976 455491.1520 1.7643 3.5203 SMD 2936400 -16.397 -3.98343 -24.1348 0 -0 51.6755 PRESSURE: 2936400 -11478.6 137.668 100.956 137.668 -11624.6 -42.2419 114.378 -41.3718 -13933.5 GPRESSURE: 2936400 758.984 188.929 223.601 64.2322 712.74 -187.076 203.385 91.5741 -1471.15 PRESSAVG: 2936400 671.822 140.222 5.09965 140.222 473.329 22.8247 19.8108 21.2528 -1218.56 GPRESSAVG: 2936400 678.132 142.786 -2.27294 140.277 481.806 23.0733 12.5216 28.5556 -1232.31 ENERGY: 2936400 6414.4663 12256.4634 5001.0063 244.3014 -113295.1798 1077.4044 3.4641 0.0000 35147.4305 -53150.6434 307.9399 -88298.0740 -52972.9967 309.2822 -12345.5570 0.1927 455826.8150 -24.4709 -24.1237 SMD 2936500 -17.3083 -4.05834 -24.2326 0 -0 85.3274 PRESSURE: 2936500 -11460 -37.886 59.0765 -37.886 -11555.1 72.8961 61.8433 89.5871 -13796.6 GPRESSURE: 2936500 663.615 169.781 35.3544 -102.032 558.101 222.854 42.6582 53.9773 -1320.64 PRESSAVG: 2936500 677.083 67.0774 21.1281 67.0774 518.24 -1.06403 28.5405 8.12383 -1206.92 GPRESSAVG: 2936500 666.83 58.4739 25.8574 66.8632 508.636 -8.49259 54.2649 8.9315 -1199.44 ENERGY: 2936500 6354.1026 12265.0973 4955.7308 233.2011 -113608.1295 1527.0474 3.4953 0.0000 35192.0690 -53077.3859 308.3310 -88269.4550 -52887.5320 308.5543 -12270.5704 -32.9762 455356.4019 -3.8663 -7.9909 SMD 2936600 -17.0226 -4.1183 -23.7021 0 0 -99.3302 PRESSURE: 2936600 -11720.5 72.5833 236.565 72.5833 -11616.8 53.5924 241.182 61.6371 -13389.4 GPRESSURE: 2936600 472.057 -43.3039 142.424 83.8955 323.281 26.4771 153.366 134.909 -994.53 PRESSAVG: 2936600 690.15 -20.4342 119.661 -20.4342 457.481 34.5448 134.496 36.0365 -1100.58 GPRESSAVG: 2936600 688.406 -19.0183 110.947 -26.346 457.631 27.1052 122.045 39.4391 -1100.86 ENERGY: 2936600 6365.6789 12177.0562 4922.2091 236.9252 -113232.7954 1058.2350 3.0855 0.0000 35384.0697 -53085.5359 310.0132 -88469.6056 -52897.0560 309.2861 -12242.2199 -66.3974 456039.4793 15.6838 15.0588 SMD 2936700 -16.8724 -3.44122 -23.9229 0 0 -22.9491 PRESSURE: 2936700 -11292.2 -153.197 -61.519 -153.197 -11485.7 34.7395 -47.7729 29.5948 -13491.9 GPRESSURE: 2936700 917.016 -126.036 -87.319 -197.208 708.152 4.43187 -28.0846 -106.354 -992.303 PRESSAVG: 2936700 649.174 -18.7047 -4.1577 -18.7047 552.557 -39.7912 2.46961 -32.65 -1122.91 GPRESSAVG: 2936700 655.735 -13.6347 5.82729 -16.5418 550.725 -28.0646 6.27053 -30.515 -1125.47 ENERGY: 2936700 6400.0387 12230.1970 5001.8851 251.8828 -113421.1936 1217.6773 2.4262 0.0000 35189.7609 -53127.3256 308.3108 -88317.0865 -52940.2650 308.9486 -12089.9480 210.9554 454505.8353 26.2740 26.9951 SMD 2936800 -16.5712 -3.82098 -24.4862 0 -0 172.38 PRESSURE: 2936800 -11843 136.783 -84.2975 136.783 -11999.6 -68.2324 -83.0998 -56.9589 -13892.1 GPRESSURE: 2936800 563.932 241.078 -78.6192 32.4584 162.665 -71.5104 -83.5068 -184.411 -1702.74 PRESSAVG: 2936800 677.039 -0.443339 -47.0214 -0.443339 499.968 -32.8002 -37.696 -29.4803 -1200.45 GPRESSAVG: 2936800 676.737 -3.96606 -41.2646 2.75545 506.512 -35.9565 -46.6537 -33.8622 -1207.55 ENERGY: 2936800 6450.9764 12174.8771 5001.6078 247.2404 -113335.3644 1142.9466 2.4611 0.0000 35098.8483 -53216.4067 307.5143 -88315.2550 -53029.0248 308.2007 -12578.2277 -325.3815 454076.5904 -7.8131 -8.1004 SMD 2936900 -16.8562 -4.25285 -24.3586 0 -0 127.686 PRESSURE: 2936900 -11556.1 -470.04 176.033 -470.04 -11156.1 -137.49 183.48 -124.19 -13061.2 GPRESSURE: 2936900 1018.4 -339.155 65.065 -142.385 906.878 26.4932 -2.90268 55.2296 -797.518 PRESSAVG: 2936900 820.389 -51.2759 55.2709 -51.2759 475.547 5.36683 60.7103 19.5156 -1304.93 GPRESSAVG: 2936900 818.699 -53.433 49.6549 -45.3451 479.253 14.1587 59.8941 18.9248 -1296.73 ENERGY: 2936900 6361.5881 12188.3766 4941.8556 268.2202 -113422.8002 1222.8606 4.4269 0.0000 35295.0817 -53140.3905 309.2336 -88435.4723 -52959.4051 308.8842 -11924.4761 375.9213 453731.7853 -2.9990 0.4063 SMD 2937000 -17.0301 -4.57787 -23.6057 0 0 -134.211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2937000 -11869.2 57.1557 -85.5481 57.1557 -11584.7 -303.774 -64.8905 -295.041 -13737.6 GPRESSURE: 2937000 539.273 89.2157 -54.5012 253.579 302.886 -87.0364 -48.6746 -14.3594 -1436.69 PRESSAVG: 2937000 717.139 30.9967 29.3377 30.9967 597.252 -21.2742 43.0948 -7.59828 -1234.52 GPRESSAVG: 2937000 719.264 40.4071 36.1692 22.1031 585.157 -26.2008 39.3911 -10.8923 -1233.63 TIMING: 2937000 CPU: 38489.4, 0.0228192/step Wall: 38489.4, 0.0228192/step, 27.3957 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2937000 6298.8374 12180.0132 4986.5580 256.6731 -113139.4492 1018.5770 6.4330 0.0000 35306.7585 -53085.5989 309.3359 -88392.3574 -52893.7580 309.1751 -12397.1489 -198.1776 454902.8306 26.6230 23.5982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2937000 WRITING COORDINATES TO DCD FILE AT STEP 2937000 WRITING COORDINATES TO RESTART FILE AT STEP 2937000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2937000 FINISHED WRITING RESTART VELOCITIES SMD 2937100 -17.1842 -4.50649 -23.8643 0 0 -44.7154 PRESSURE: 2937100 -10782.4 -355.677 -48.4348 -355.677 -11198.6 284.469 -30.8946 283.491 -13510.7 GPRESSURE: 2937100 1231.57 -56.0542 93.6556 -14.1118 1070.72 297.039 87.7068 172.889 -1175.29 PRESSAVG: 2937100 646.659 4.46712 84.1849 4.46712 483.709 -7.72341 102.578 -2.93346 -1294.01 GPRESSAVG: 2937100 643.547 -5.20168 80.0353 7.01446 489.358 -14.8953 120.864 1.2559 -1291.27 ENERGY: 2937100 6337.9801 12231.7038 4987.2716 254.2034 -113224.1490 1130.2438 3.8009 0.0000 35178.7712 -53100.1742 308.2145 -88278.9454 -52911.3180 308.5010 -11830.5869 375.6688 454994.9648 -54.5460 -52.7881 SMD 2937200 -16.735 -4.55827 -24.1366 0 -0 49.525 PRESSURE: 2937200 -11732.5 -349.075 193.099 -349.075 -11773.4 -59.6764 209.433 -61.3927 -13417.5 GPRESSURE: 2937200 585.76 -67.7736 307.186 -228.8 539.248 31.5916 166.563 -111.111 -1033.93 PRESSAVG: 2937200 723.485 27.1616 37.7449 27.1616 544.267 29.2981 54.0457 26.3958 -1183.91 GPRESSAVG: 2937200 728.281 29.9355 37.2864 23.7615 552.777 35.8481 45.8952 12.5286 -1192.17 ENERGY: 2937200 6362.4888 12353.0195 4907.6766 233.7116 -113726.5805 1370.9142 2.4275 0.0000 35255.7929 -53240.5492 308.8893 -88496.3422 -53056.9720 309.2606 -12307.8049 30.3577 454836.1719 27.9470 29.6280 SMD 2937300 -16.6822 -4.14789 -24.4091 0 -0 143.87 PRESSURE: 2937300 -11518.2 -477.644 -71.2734 -477.644 -12082.7 105.226 -64.5517 107.532 -13873.6 GPRESSURE: 2937300 672.547 -295.017 -17.8231 -124.66 119.631 105.711 186.814 159.042 -1440.82 PRESSAVG: 2937300 808.195 -54.7883 112.456 -54.7883 491.583 13.901 124.87 13.773 -1375.43 GPRESSAVG: 2937300 798.729 -56.7853 106.858 -60.9515 482.075 5.15773 121.644 27.1819 -1366.79 ENERGY: 2937300 6336.4460 12214.0609 4912.7776 242.6847 -113337.9605 1171.5744 2.4781 0.0000 35275.2286 -53182.7102 309.0596 -88457.9388 -53001.8402 307.9803 -12491.4960 -216.2128 454993.2374 -25.2182 -28.6609 SMD 2937400 -16.1957 -3.88469 -24.0638 0 -0 23.5494 PRESSURE: 2937400 -11539.9 -189.055 207.351 -189.055 -11517.2 -164.618 212.999 -163.641 -13434.1 GPRESSURE: 2937400 595.265 -162.834 90.5428 -81.6782 549.308 -76.3031 191.197 -45.8791 -1327.75 PRESSAVG: 2937400 730.61 -84.6263 104.045 -84.6263 484.364 55.1193 109.536 60.5874 -1147.51 GPRESSAVG: 2937400 739.141 -82.9431 106.476 -76.1417 487.405 64.7231 106.374 54.7167 -1156.82 ENERGY: 2937400 6327.2303 12107.8099 4989.3004 240.7162 -113313.3172 1053.0450 1.7555 0.0000 35409.9563 -53183.5036 310.2400 -88593.4599 -52987.8026 308.2979 -12163.7691 -61.0591 455256.4417 22.4883 23.2416 SMD 2937500 -16.0509 -3.72362 -24.0456 0 -0 16.8783 PRESSURE: 2937500 -11021 -229.487 600.109 -229.487 -11239.6 -49.9143 604.25 -47.873 -13158.8 GPRESSURE: 2937500 967.433 -258.407 321.399 -299.226 623.386 -105.843 543.399 -133.403 -1125.94 PRESSAVG: 2937500 669.901 -30.0074 247.213 -30.0074 517.195 29.9962 249.158 28.558 -1305.79 GPRESSAVG: 2937500 659.022 -36.0009 252.068 -26.9955 519.662 26.4535 253.33 25.5059 -1305.11 ENERGY: 2937500 6384.9179 12232.8239 4985.8367 259.2524 -113183.9796 1077.5675 1.4611 0.0000 35097.3208 -53144.7994 307.5009 -88242.1202 -52962.6151 308.8683 -11806.4670 154.9585 455180.9483 -39.5660 -42.1417 SMD 2937600 -15.9965 -3.64133 -24.1655 0 -0 58.2031 PRESSURE: 2937600 -11253.6 -97.2359 85.8304 -97.2359 -11231.7 398.363 91.4006 396.556 -13308.1 GPRESSURE: 2937600 903.512 77.2634 15.9798 -55.1976 598.818 348.08 -26.6173 297.974 -1227.69 PRESSAVG: 2937600 596.624 6.8476 96.8604 6.8476 600.928 -19.7773 101.467 -20.5829 -1262.66 GPRESSAVG: 2937600 605.362 1.10667 85.9138 3.74924 595.004 -17.9166 99.1788 -11.6492 -1263.57 ENERGY: 2937600 6282.0915 12306.5353 4960.7704 257.8360 -113448.1842 1161.2263 2.5752 0.0000 35275.6715 -53201.4780 309.0635 -88477.1495 -53016.8157 308.8318 -11931.1225 91.5480 454868.8815 -21.7020 -21.0671 SMD 2937700 -16.2817 -3.76292 -24.184 0 -0 64.2588 PRESSURE: 2937700 -11198.8 -449.619 151.067 -449.619 -11250.1 93.0411 151.878 95.5471 -13329.9 GPRESSURE: 2937700 936.502 -236.918 -125.161 -130.357 504.049 159.097 105.966 88.0582 -1158.26 PRESSAVG: 2937700 686.938 -20.561 60.2695 -20.561 528.546 83.9624 66.0256 82.9917 -1241.28 GPRESSAVG: 2937700 689.895 -10.6104 70.1931 -21.4393 533.801 81.2386 66.8586 79.2095 -1234.93 ENERGY: 2937700 6364.3572 12090.1296 4972.5857 248.9510 -113465.0076 1238.6208 1.9833 0.0000 35215.9897 -53332.3904 308.5406 -88548.3801 -53149.1360 308.0553 -11926.2731 94.0970 454843.2136 -8.6005 -3.7455 SMD 2937800 -16.6267 -3.87741 -23.9266 0 0 -25.4869 PRESSURE: 2937800 -11512.8 -55.0575 91.4248 -55.0575 -11556.4 -138.824 89.1853 -140.775 -13446.8 GPRESSURE: 2937800 816.25 -249.764 -84.645 -25.345 486.387 -43.9218 162.053 -102.385 -1334.05 PRESSAVG: 2937800 719.355 65.0364 128.801 65.0364 593.317 -25.2378 129.041 -23.6989 -1312.23 GPRESSAVG: 2937800 711.284 49.178 127.025 70.8192 598.896 -19.7982 127.729 -24.1758 -1299.58 ENERGY: 2937800 6407.9987 12185.1600 4956.3634 237.7855 -113443.9844 1176.9203 1.5979 0.0000 35193.5416 -53284.6169 308.3439 -88478.1586 -53099.1539 308.1812 -12171.9957 -10.4712 455390.0964 0.1476 3.5347 SMD 2937900 -16.8387 -3.83642 -23.9366 0 0 -22.3594 PRESSURE: 2937900 -11984 17.9353 235.902 17.9353 -11898.7 -208.72 228.989 -211.781 -13644 GPRESSURE: 2937900 626.422 -308.701 138.862 90.088 450.986 22.4909 212.991 -159.069 -1199.2 PRESSAVG: 2937900 679.998 29.7984 28.6703 29.7984 628.73 -22.3668 25.0707 -25.0483 -1344.76 GPRESSAVG: 2937900 691.345 44.7266 28.8226 25.2192 625.027 -19.3341 26.9617 -21.2875 -1351.36 ENERGY: 2937900 6321.1239 12366.1993 4994.0645 248.3751 -113545.5370 1227.8857 2.2833 0.0000 35058.6199 -53326.9853 307.1618 -88385.6052 -53138.4577 308.2497 -12508.8988 -40.5977 455726.9417 -12.0107 -11.6628 SMD 2938000 -17.2483 -3.67462 -24.1819 0 -0 62.4862 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2938000 -11993 142.103 232.069 142.103 -11646.1 56.1686 249.093 31.7369 -13744.1 GPRESSURE: 2938000 575.004 15.9918 136.168 26.7483 979.361 -108.454 84.1777 60.135 -1227.39 PRESSAVG: 2938000 711.146 79.6509 -24.3451 79.6509 535.942 -98.8847 -27.1327 -105.684 -1191.73 GPRESSAVG: 2938000 694.31 79.6145 -14.3463 70.0259 536.572 -97.8036 -32.4484 -112.73 -1188.6 TIMING: 2938000 CPU: 38512.3, 0.022906/step Wall: 38512.3, 0.022906/step, 27.4936 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2938000 6353.7307 12094.9134 5006.0885 251.4031 -113599.6670 1458.1437 2.3435 0.0000 35062.4464 -53370.5977 307.1953 -88433.0441 -53193.3883 308.2005 -12461.0767 108.9900 455773.9540 18.4511 14.0936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2938000 WRITING COORDINATES TO DCD FILE AT STEP 2938000 WRITING COORDINATES TO RESTART FILE AT STEP 2938000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2938000 FINISHED WRITING RESTART VELOCITIES SMD 2938100 -16.697 -4.10141 -24.0902 0 -0 30.2773 PRESSURE: 2938100 -11558.1 279.586 -248.359 279.586 -11529 -192.048 -248.968 -213.056 -13748.6 GPRESSURE: 2938100 907.371 219.595 -87.7443 82.5293 355.416 -142.895 -63.7663 137.185 -1351.5 PRESSAVG: 2938100 690.311 -26.4235 2.95121 -26.4235 503.112 -5.97721 12.0272 -29.9776 -1139.85 GPRESSAVG: 2938100 693.785 -21.5488 -5.17436 -18.4685 500.741 -10.9026 13.3109 -30.8326 -1154.67 ENERGY: 2938100 6336.9049 12141.4378 4952.5587 235.3043 -113365.2534 1174.5973 2.9783 0.0000 35151.5007 -53369.9714 307.9756 -88521.4721 -53188.8356 307.6548 -12278.5769 -29.5716 456084.9097 17.8571 13.2858 SMD 2938200 -16.7602 -3.97154 -23.8427 0 0 -56.0374 PRESSURE: 2938200 -11604 -195.413 -299.451 -195.413 -11916.9 -372.843 -301.007 -394.883 -13119.2 GPRESSURE: 2938200 586.477 -233.673 -183.194 -132.81 78.7206 -20.7961 -143.097 -95.4272 -1052.42 PRESSAVG: 2938200 615.58 -24.0216 -35.742 -24.0216 455.038 -74.7448 -40.4617 -96.2895 -1126.59 GPRESSAVG: 2938200 616.714 -32.019 -32.4274 -22.6846 447.19 -79.283 -25.2167 -88.3585 -1127.42 ENERGY: 2938200 6428.5259 12247.2892 4978.3422 268.9841 -113367.6640 1293.3409 2.1816 0.0000 34863.8315 -53285.1686 305.4552 -88149.0000 -53099.6653 307.3224 -12213.3659 -129.0731 456294.4192 -18.6584 -21.1727 SMD 2938300 -16.7452 -3.9819 -23.874 0 0 -45.5194 PRESSURE: 2938300 -11580.3 346.733 -92.7681 346.733 -11862.2 -114.057 -85.7808 -131.105 -13428.7 GPRESSURE: 2938300 539.366 453.331 49.6853 206.336 337.862 -50.5868 107.842 103.507 -1043.7 PRESSAVG: 2938300 742.134 11.1744 2.1743 11.1744 389.271 -58.3273 3.48529 -79.3189 -1085.21 GPRESSAVG: 2938300 742.382 10.4107 -5.41201 12.3343 391.021 -58.5646 -14.2453 -80.4213 -1080.24 ENERGY: 2938300 6413.5722 12235.1982 5030.6293 246.2306 -113485.6610 1239.1063 2.6429 0.0000 35047.7593 -53270.5223 307.0667 -88318.2816 -53091.0330 307.3579 -12290.4141 -55.4900 456597.4840 15.3982 17.7219 SMD 2938400 -16.9412 -4.11773 -24.0671 0 -0 21.2253 PRESSURE: 2938400 -11509.4 75.5366 -241.46 75.5366 -11932.6 -125.296 -235.363 -138.086 -13426.3 GPRESSURE: 2938400 565.36 6.03603 -276.185 187.478 230.042 -114.715 -139.596 -228.062 -948.106 PRESSAVG: 2938400 687.111 87.9878 -44.3613 87.9878 419.129 10.8904 -37.3523 -4.05399 -1055.55 GPRESSAVG: 2938400 685.863 83.2708 -44.0255 88.3857 425.565 6.66821 -33.8648 1.58061 -1055.69 ENERGY: 2938400 6419.3981 12181.5310 4974.8913 243.2694 -113521.0318 1210.5853 1.6879 0.0000 35187.7815 -53301.8873 308.2935 -88489.6689 -53115.5991 307.4601 -12289.4279 -50.9016 456420.6398 16.8981 18.5800 SMD 2938500 -16.9398 -4.63745 -23.9247 0 0 -28.6039 PRESSURE: 2938500 -11019 114.793 13.7534 114.793 -11518.8 -7.78686 28.4379 -15.1552 -12868.8 GPRESSURE: 2938500 840.798 44.1075 34.4447 174.62 568.868 49.6967 95.8002 1.62891 -801.738 PRESSAVG: 2938500 732.324 27.4683 -73.4172 27.4683 265.511 77.8526 -62.4016 67.8463 -1026.34 GPRESSAVG: 2938500 745.643 32.5753 -59.9799 22.5009 260.675 79.712 -67.8624 63.5501 -1026.13 ENERGY: 2938500 6302.9358 12147.6096 4979.8428 249.4248 -113508.7143 1347.1838 2.7156 0.0000 35203.7659 -53275.2361 308.4335 -88479.0019 -53090.9697 308.6607 -11802.2034 202.6429 456103.5788 -9.5023 -6.6037 SMD 2938600 -16.3483 -4.40204 -23.7622 0 0 -85.3969 PRESSURE: 2938600 -11050 -44.2347 243.483 -44.2347 -11829 232.799 257.639 219.646 -13572.9 GPRESSURE: 2938600 1107.09 31.2476 -131.904 30.0057 670.684 225.555 156.823 142.509 -1361.41 PRESSAVG: 2938600 742.823 62.8121 31.081 62.8121 329.022 144.115 46.6558 133.992 -1009.58 GPRESSAVG: 2938600 741.326 62.3287 15.2951 72.5202 331.616 149.738 50.8341 125.523 -1005.6 ENERGY: 2938600 6381.4509 12048.9775 5003.5946 250.0059 -113562.6933 1373.1347 2.9887 0.0000 35185.2116 -53317.3294 308.2709 -88502.5410 -53133.6745 307.9969 -12150.6374 138.7860 455799.6796 20.7551 22.4471 SMD 2938700 -15.7817 -4.18851 -23.6886 0 0 -111.317 PRESSURE: 2938700 -11706.9 -180.696 15.8656 -180.696 -12441.2 -56.5896 26.9015 -74.5647 -13819.6 GPRESSURE: 2938700 405.383 -5.27561 -182.484 -67.2335 -200.639 -33.8088 -110.811 100.956 -1714.48 PRESSAVG: 2938700 676.076 56.9225 -4.36093 56.9225 402.954 70.8037 8.59966 54.5174 -1105.52 GPRESSAVG: 2938700 674.618 66.2171 -4.34145 52.7372 404.224 65.6683 7.97996 56.6922 -1116.25 ENERGY: 2938700 6343.8163 12210.5339 5004.9142 253.1393 -113178.6745 1169.5970 2.7894 0.0000 34875.6723 -53318.2121 305.5590 -88193.8844 -53135.6524 307.6190 -12655.9032 -503.2469 456551.6799 -8.8289 -12.4689 SMD 2938800 -15.7025 -3.89958 -23.715 0 0 -102.482 PRESSURE: 2938800 -11752.4 -153.151 -160.275 -153.151 -11802.2 72.0339 -155.339 58.2464 -13531.6 GPRESSURE: 2938800 893.305 143.979 -207.997 -63.4484 448.247 138.693 -158.573 195.06 -1147.21 PRESSAVG: 2938800 749.482 -40.17 13.4167 -40.17 442.843 79.4652 19.0099 65.2391 -1185.48 GPRESSAVG: 2938800 747.846 -46.5136 21.181 -47.184 439.479 83.9512 16.782 64.2088 -1182.86 ENERGY: 2938800 6327.7663 12140.4151 4988.4776 249.8406 -113538.2369 1342.4674 2.7747 0.0000 35073.1519 -53413.3432 307.2891 -88486.4952 -53230.7684 306.9902 -12362.0554 64.7813 455658.2124 2.2819 1.4886 SMD 2938900 -16.0303 -3.99602 -23.535 0 0 -165.36 PRESSURE: 2938900 -11579 44.3862 -15.4148 44.3862 -11911.5 -24.2306 -6.13128 -38.3093 -13262.7 GPRESSURE: 2938900 606.021 186.88 151.5 29.9083 313.201 -28.3771 216.458 -21.0825 -939.262 PRESSAVG: 2938900 784.924 84.8485 -52.4037 84.8485 468.485 16.2194 -45.0413 0.285378 -1201.97 GPRESSAVG: 2938900 787.185 88.0238 -46.9177 88.6616 466.838 24.0756 -31.5936 -5.69987 -1204.66 ENERGY: 2938900 6360.0673 12210.5622 5012.4841 259.7444 -113711.4641 1196.2263 3.8782 0.0000 35286.1172 -53382.3845 309.1550 -88668.5017 -53197.7246 307.7938 -12251.0863 -6.6802 454376.0800 17.1469 16.4557 SMD 2939000 -15.8694 -4.28207 -23.8398 0 0 -59.8059 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2939000 -11366.1 247.859 60.2987 247.859 -11945.9 -220.216 66.4587 -227.192 -13350 GPRESSURE: 2939000 661.105 157.148 24.8857 -79.7799 655.783 68.7229 43.2981 96.1091 -1220.39 PRESSAVG: 2939000 670.718 53.9549 -82.3844 53.9549 403.579 77.9408 -74.4789 67.8758 -1120.17 GPRESSAVG: 2939000 665.808 51.9873 -86.4542 52.7345 408.317 72.3248 -85.9345 78.2772 -1116.46 TIMING: 2939000 CPU: 38535.2, 0.0229398/step Wall: 38535.2, 0.0229398/step, 27.5278 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2939000 6368.6822 12161.5135 4993.5060 242.2231 -113617.2193 1290.6477 2.1077 0.0000 35150.0156 -53408.5235 307.9626 -88558.5391 -53223.5975 308.6491 -12220.6294 32.1659 454477.1589 -15.2902 -14.1114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2939000 WRITING COORDINATES TO DCD FILE AT STEP 2939000 WRITING COORDINATES TO RESTART FILE AT STEP 2939000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2939000 FINISHED WRITING RESTART VELOCITIES SMD 2939100 -16.452 -4.36155 -23.9137 0 0 -34.5081 PRESSURE: 2939100 -11434.8 218.856 -74.6943 218.856 -11588.6 124.116 -72.1153 108.916 -13058.5 GPRESSURE: 2939100 854.212 248.331 150.385 185.729 922.804 105.823 14.8842 154.218 -696.956 PRESSAVG: 2939100 779.358 25.4195 0.388913 25.4195 402.94 55.1252 3.6803 43.1621 -1170.17 GPRESSAVG: 2939100 781.784 27.9653 1.50343 27.6551 401.776 58.2518 -2.30572 40.8389 -1166.28 ENERGY: 2939100 6425.5160 12167.1189 4969.8714 248.9393 -113338.4306 1289.0810 2.2341 0.0000 34864.3855 -53371.2846 305.4601 -88235.6701 -53192.0739 308.0461 -12027.2898 360.0201 454631.6143 4.0418 5.7602 SMD 2939200 -16.5699 -4.23859 -23.6194 0 0 -137.082 PRESSURE: 2939200 -11883.1 24.3125 -152.05 24.3125 -12957 -145.28 -142.928 -156.894 -14313.4 GPRESSURE: 2939200 200.601 -63.468 57.3529 18.9533 -544.244 -40.7771 -95.9909 -113.257 -2017.24 PRESSAVG: 2939200 732.191 -28.7826 -28.4864 -28.7826 394.841 86.8334 -24.4143 70.8126 -1128.96 GPRESSAVG: 2939200 734.448 -30.9779 -36.4905 -22.3302 395.965 83.8097 -16.981 73.6348 -1126.2 ENERGY: 2939200 6401.8011 12079.8991 5035.2677 244.4354 -113182.1921 957.8421 1.7134 0.0000 34997.0166 -53464.2167 306.6221 -88461.2333 -53283.8580 307.4261 -13051.1523 -786.9605 456493.1206 -0.6417 1.4043 LDB: ============= START OF LOAD BALANCING ============== 38547.4 LDB: ============== END OF LOAD BALANCING =============== 38547.5 SMD 2939300 -16.6471 -4.19043 -23.9604 0 0 -18.9752 PRESSURE: 2939300 -11446 17.9562 -152.001 17.9562 -12152.8 -96.0385 -144.706 -109.975 -13789.9 GPRESSURE: 2939300 689.644 53.0634 -176.113 -9.09873 451.074 -67.4586 -162.446 -58.8187 -1393.06 PRESSAVG: 2939300 778.003 -3.20764 -18.0312 -3.20764 361.003 -19.277 -8.66713 -30.2721 -1170.73 GPRESSAVG: 2939300 772.307 -1.17567 -16.4457 -9.67794 357.792 -18.8848 -14.301 -28.6444 -1175.12 ENERGY: 2939300 6370.3393 12197.3012 5044.4196 239.4803 -113428.1207 1242.3883 1.7192 0.0000 34878.5880 -53453.8848 305.5845 -88332.4728 -53268.1673 307.5390 -12462.8733 -84.1137 456725.2690 -10.5754 -15.0071 LDB: ============= START OF LOAD BALANCING ============== 38549.8 LDB: TIME 38549.8 LOAD: AVG 1.51515 MAX 1.55229 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23153 LDB: TIME 38549.8 LOAD: AVG 1.51515 MAX 1.55229 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23153 LDB: ============== END OF LOAD BALANCING =============== 38549.8 SMD 2939400 -16.9414 -4.42124 -23.8333 0 0 -63.4849 PRESSURE: 2939400 -11088.6 -124.564 97.4133 -124.564 -12510.7 -291.996 105.765 -302.228 -13351.7 GPRESSURE: 2939400 1066.22 -18.8242 87.6511 -148.776 18.0232 -96.9713 97.7669 -179.963 -869.335 PRESSAVG: 2939400 833.765 66.3644 40.3563 66.3644 410.837 -30.0628 48.4768 -40.7539 -1288.54 GPRESSAVG: 2939400 829.357 77.4631 43.7631 66.151 418.513 -22.3252 48.4915 -54.5573 -1288.98 ENERGY: 2939400 6385.3966 12184.7848 5019.3434 237.5609 -113833.4962 1532.9709 1.7482 0.0000 34989.7185 -53481.9730 306.5582 -88471.6914 -53305.3945 307.1666 -12316.9919 71.6373 455295.4287 -14.6464 -13.7031 SMD 2939500 -16.959 -4.378 -23.5476 0 0 -163.073 PRESSURE: 2939500 -11409.6 225.661 12.5801 225.661 -11723.3 -221.616 22.1517 -222.646 -13544.8 GPRESSURE: 2939500 792.191 -10.6785 70.4801 110.859 426.067 -2.73701 -12.5949 109.889 -901.766 PRESSAVG: 2939500 757.188 9.41198 -27.4864 9.41198 434.844 46.2222 -19.3958 40.4749 -1191.24 GPRESSAVG: 2939500 754.04 0.149493 -31.5783 14.8582 426.57 35.5841 -13.4477 55.6789 -1190.73 ENERGY: 2939500 6224.0019 12233.1769 5027.6861 235.7999 -113711.3258 1491.7622 1.1664 0.0000 34993.0435 -53504.6890 306.5873 -88497.7325 -53320.7929 307.3778 -12225.8948 105.4971 454681.8243 0.2645 -3.3741 SMD 2939600 -16.6819 -4.34515 -23.9017 0 0 -40.4085 PRESSURE: 2939600 -11808 261.123 -5.87189 261.123 -11792.8 -38.2162 -6.15807 -49.7509 -13372 GPRESSURE: 2939600 193.68 22.0789 143.87 39.8348 484.764 -81.2003 359.738 -69.6912 -881.391 PRESSAVG: 2939600 789.773 6.08834 -70.4512 6.08834 459.969 -16.9506 -64.8051 -22.8038 -1251.09 GPRESSAVG: 2939600 797.998 7.52236 -66.9718 -1.72559 460.105 -24.9182 -67.2339 -16.1291 -1257.29 ENERGY: 2939600 6353.4048 12166.2874 4998.4066 232.2229 -113372.6550 1080.1456 1.8713 0.0000 35075.2699 -53465.0465 307.3077 -88540.3164 -53279.7788 307.6891 -12324.2648 -67.6490 454774.0558 -0.4505 0.2724 SMD 2939700 -16.6547 -4.39005 -23.8281 0 0 -66.3323 PRESSURE: 2939700 -11128.8 -282.81 -83.428 -282.81 -11948.6 118.935 -78.0746 91.4232 -13009.8 GPRESSURE: 2939700 754.923 -122.452 -173.682 -219.09 185.489 -5.01279 18.1092 -94.0725 -850.897 PRESSAVG: 2939700 747.808 15.5934 -48.2699 15.5934 440.525 -53.3053 -46.8651 -73.3213 -1202.45 GPRESSAVG: 2939700 737.377 9.53743 -54.4597 25.5237 435.039 -46.994 -44.4767 -87.925 -1197.06 ENERGY: 2939700 6371.5994 12358.3500 5016.0695 222.8621 -113649.0436 1158.6496 2.3552 0.0000 35109.3154 -53409.8425 307.6060 -88519.1579 -53229.8017 308.0508 -12029.0577 29.8384 454594.9960 -4.7042 -8.2161 SMD 2939800 -16.7871 -4.58717 -23.9004 0 0 -41.5353 PRESSURE: 2939800 -10824.9 110.228 233.428 110.228 -11360.7 78.7708 244.671 55.5932 -13049.4 GPRESSURE: 2939800 1169.53 47.5196 33.26 184.286 632.401 52.3818 252.407 271.82 -797.385 PRESSAVG: 2939800 772.569 -6.10419 87.9212 -6.10419 362.041 32.7557 95.9503 9.40674 -1246.3 GPRESSAVG: 2939800 783.998 -8.01375 86.994 -13.9433 362.949 34.1897 95.1593 17.8057 -1248.44 ENERGY: 2939800 6413.6206 12163.5881 5062.3482 245.1370 -113870.4781 1539.9134 2.5211 0.0000 35035.5985 -53407.7512 306.9601 -88443.3497 -53228.8994 308.2190 -11744.9701 334.8491 454305.6978 -37.2293 -33.8297 SMD 2939900 -17.0325 -4.28955 -23.7223 0 0 -103.756 PRESSURE: 2939900 -11252.3 277.95 146.376 277.95 -11527.7 32.5823 157.899 8.80622 -13829.1 GPRESSURE: 2939900 588.951 267.608 155.969 255.121 458.631 112.285 127.581 -22.9197 -1616.08 PRESSAVG: 2939900 829.697 87.874 2.94668 87.874 449.725 50.6544 12.886 26.0852 -1245.31 GPRESSAVG: 2939900 826.513 88.2878 1.99606 83.7879 464.184 53.8229 15.0461 19.153 -1249.28 ENERGY: 2939900 6355.0219 12282.0973 5025.9094 242.8702 -113615.6750 1206.0348 1.7154 0.0000 34961.5680 -53540.4581 306.3115 -88502.0261 -53356.7708 307.8275 -12203.0314 -189.4995 455649.0818 11.3721 13.8042 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2940000 -17.2845 -4.11486 -23.2112 0 0 -281.682 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2940000 -12219.9 170.048 154.912 170.048 -12324.3 283.56 169.222 250.047 -13854.4 GPRESSURE: 2940000 171.817 175.876 86.737 50.5952 37.625 259.748 224.323 149.615 -1744.57 PRESSAVG: 2940000 739.019 121.353 150.53 121.353 475.105 41.5536 164.523 13.1974 -1188.1 GPRESSAVG: 2940000 736.03 118.027 150.562 132.142 471.352 45.7764 164.171 7.8164 -1180.96 TIMING: 2940000 CPU: 38558.1, 0.0228997/step Wall: 38558.1, 0.0228997/step, 27.4733 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940000 6467.7354 12210.7798 5024.2146 235.8645 -113313.4940 891.9899 2.3834 0.0000 34958.3353 -53522.1911 306.2832 -88480.5264 -53340.6711 308.0419 -12799.5320 -511.7097 456761.3475 8.6746 8.8081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2940000 WRITING COORDINATES TO DCD FILE AT STEP 2940000 WRITING COORDINATES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART VELOCITIES SMD 2940100 -17.3074 -4.02847 -23.4504 0 0 -198.913 PRESSURE: 2940100 -10753.3 306.996 375.735 306.996 -11552.2 212.642 388.98 183.758 -12728.8 GPRESSURE: 2940100 1467.41 104.916 288.728 224.33 907.782 198.241 340.631 35.066 -436.067 PRESSAVG: 2940100 655.533 74.6618 27.0491 74.6618 464.568 -23.2716 42.6463 -52.4579 -1190.61 GPRESSAVG: 2940100 658.204 88.8726 37.2138 58.023 459.45 -33.8111 44.3693 -42.7625 -1184.15 ENERGY: 2940100 6313.3840 12096.1546 5038.2948 232.5206 -113629.9607 1286.3269 2.2052 0.0000 35113.9565 -53547.1182 307.6466 -88661.0747 -53359.0481 308.0656 -11678.0846 646.3757 455249.5983 -23.5028 -22.1647 SMD 2940200 -17.0918 -4.29003 -23.7511 0 0 -94.8012 PRESSURE: 2940200 -11758.8 189.404 296.814 189.404 -12200.2 -275.778 304.134 -314.729 -13707.1 GPRESSURE: 2940200 572.668 101.927 74.6292 208.819 325.676 -68.2749 205.281 -134.458 -1145.04 PRESSAVG: 2940200 804.669 98.5833 114.101 98.5833 312.053 65.864 123.568 29.9141 -1088.08 GPRESSAVG: 2940200 797.351 86.3476 104.184 99.5779 318.754 67.7745 117.839 35.7641 -1094.59 ENERGY: 2940200 6418.5741 12163.1728 5010.8346 248.4715 -113953.4664 1284.6859 3.0349 0.0000 35282.6311 -53542.0615 309.1245 -88824.6926 -53355.3176 308.2281 -12555.3660 -82.2327 454947.8602 9.5473 7.1713 SMD 2940300 -16.7433 -4.09304 -23.8277 0 0 -68.5455 PRESSURE: 2940300 -11366 146.381 108.416 146.381 -11781.9 -19.4388 123.055 -61.2843 -13528.9 GPRESSURE: 2940300 1030.03 370.224 -12.2849 60.8105 605.052 66.9457 107.941 10.7857 -906.52 PRESSAVG: 2940300 855.662 26.931 39.6889 26.931 387.011 -1.76422 50.9707 -47.0614 -1243.96 GPRESSAVG: 2940300 865.314 28.9756 51.0213 39.8399 377.002 2.58141 46.9041 -56.2941 -1248.32 ENERGY: 2940300 6475.0260 12182.7326 4996.4339 276.8835 -113797.4133 1468.8267 4.3957 0.0000 34989.7257 -53403.3892 306.5582 -88393.1149 -53218.9914 308.1746 -12225.6224 242.8526 454388.9470 -0.4277 -2.0023 SMD 2940400 -16.3688 -3.92056 -23.875 0 0 -52.4709 PRESSURE: 2940400 -11345.1 -42.2976 -295.505 -42.2976 -11944.1 -342.025 -283.74 -374.262 -13392.1 GPRESSURE: 2940400 524.713 131.156 -66.5981 90.7878 294.822 -62.2602 -97.9181 -59.5732 -1387.94 PRESSAVG: 2940400 890.755 42.5783 9.38422 42.5783 272.047 -115.528 24.6884 -152.473 -1247.7 GPRESSAVG: 2940400 887.925 45.9834 3.03423 35.288 271.377 -119.839 39.101 -147.631 -1250.87 ENERGY: 2940400 6406.5424 12182.7906 4987.5716 269.6893 -113477.5998 1036.7874 4.1022 0.0000 35053.4491 -53536.6672 307.1165 -88590.1163 -53342.2269 307.3393 -12227.1084 -189.4670 455288.4872 -28.3004 -30.5243 SMD 2940500 -16.4058 -3.7686 -23.5312 0 0 -172.223 PRESSURE: 2940500 -11099.7 -105.113 396.096 -105.113 -11425.9 -288.885 406.524 -319.328 -13720.8 GPRESSURE: 2940500 801.677 -50.3721 434.722 -96.1245 550.23 -148.705 455.028 59.7004 -1428.17 PRESSAVG: 2940500 799.577 39.2819 -11.6492 39.2819 326.399 1.27924 -0.428262 -27.1281 -1243.99 GPRESSAVG: 2940500 801.167 31.3032 -7.6393 48.5638 328.313 7.13058 0.934941 -28.7904 -1245.48 ENERGY: 2940500 6337.8674 12090.2429 5082.1786 250.4978 -113405.1745 1061.4887 3.4166 0.0000 34956.3953 -53623.0873 306.2662 -88579.4826 -53435.1527 307.0080 -12082.1472 -25.4227 455461.4379 -39.3381 -38.6679 SMD 2940600 -16.1041 -3.72971 -23.402 0 0 -217.469 PRESSURE: 2940600 -11931.5 69.1144 193.952 69.1144 -12156.7 86.4664 209.921 60.2429 -13495.4 GPRESSURE: 2940600 354.044 -67.5312 -27.9884 3.45151 124.585 129.972 323.96 258.26 -1329.19 PRESSAVG: 2940600 793.193 82.6526 138.039 82.6526 281.818 48.1522 150.631 21.3406 -1104.99 GPRESSAVG: 2940600 798.993 86.1099 122.068 81.1231 287.912 41.0633 147.335 20.3126 -1103.48 ENERGY: 2940600 6445.2883 12228.8854 5049.0921 251.6788 -113695.4665 1065.4247 2.0581 0.0000 34996.5641 -53656.4750 306.6181 -88653.0391 -53470.7977 306.9297 -12527.8564 -283.5192 455256.2503 -9.9931 -5.5249 SMD 2940700 -16.0546 -3.65135 -23.3163 0 0 -247.589 PRESSURE: 2940700 -11546 396.64 -161.921 396.64 -11615.8 -150.182 -158.407 -172.076 -12469.3 GPRESSURE: 2940700 1038.89 89.912 -96.9876 -19.1073 705.005 -61.9848 13.9263 70.1496 -715.292 PRESSAVG: 2940700 700.824 113.628 42.518 113.628 401.362 101.66 52.5102 75.8814 -1126.99 GPRESSAVG: 2940700 696.577 117.405 55.8673 106.649 395.88 101.872 47.9616 75.7871 -1124.36 ENERGY: 2940700 6370.3083 12203.9096 4974.7254 280.1731 -113728.9286 1287.3178 1.0134 0.0000 35000.8322 -53610.6486 306.6555 -88611.4809 -53423.4115 307.6861 -11877.0607 342.8684 455487.3800 -8.2693 -10.6333 SMD 2940800 -16.0539 -3.82213 -23.4378 0 0 -205.725 PRESSURE: 2940800 -11845.3 160.412 -72.5349 160.412 -12306.9 610.766 -76.4841 582.499 -12886.4 GPRESSURE: 2940800 542.235 65.8737 -28.0451 253.026 69.8754 450.861 -204.259 315.979 -1047.35 PRESSAVG: 2940800 802.405 57.7075 -58.7117 57.7075 207.487 161.354 -57.2928 139.011 -1061.92 GPRESSAVG: 2940800 804.866 52.8973 -56.769 59.5621 209.603 163.809 -51.2677 135.362 -1064.07 ENERGY: 2940800 6465.4916 12172.1013 4972.5497 236.7300 -113716.0995 1325.9141 3.3015 0.0000 35016.8994 -53523.1118 306.7963 -88540.0112 -53345.0104 307.7550 -12346.1760 -145.0811 455554.2863 -17.3415 -16.5348 SMD 2940900 -16.2276 -4.0032 -23.8254 0 0 -71.4403 PRESSURE: 2940900 -11209 36.7222 -195.255 36.7222 -11642.9 311.892 -195.645 289.369 -13466.8 GPRESSURE: 2940900 891.261 117.824 -267.158 52.2366 413.902 -2.83902 5.61538 206.68 -1261.64 PRESSAVG: 2940900 803.574 28.4335 -89.002 28.4335 213.358 155.574 -92.0943 128.39 -1030.5 GPRESSAVG: 2940900 796.975 22.7911 -82.6369 38.1088 228.422 150.447 -92.3937 134.485 -1036.74 ENERGY: 2940900 6420.1847 12204.4212 5030.6426 250.7392 -113575.1724 1326.6639 1.7522 0.0000 34936.4899 -53404.2787 306.0918 -88340.7686 -53223.7194 307.0825 -12106.2606 14.5076 456539.0812 -4.5236 -3.7825 SMD 2941000 -16.1671 -4.14166 -24.0879 0 -0 19.4051 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2941000 -11037.5 -24.1187 -445.814 -24.1187 -11777.6 103.083 -444.777 83.095 -13154.1 GPRESSURE: 2941000 1093.04 -57.8474 -231.232 125.456 538.571 81.9135 -151.315 198.812 -883.298 PRESSAVG: 2941000 830.43 -7.16098 -103.798 -7.16098 297.576 102.609 -101.532 83.4427 -1152.74 GPRESSAVG: 2941000 832.418 0.237308 -104.379 -19.6207 286.318 110.037 -103.481 83.1849 -1146.64 TIMING: 2941000 CPU: 38581, 0.0228909/step Wall: 38581, 0.0228909/step, 27.4564 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2941000 6361.2475 12197.6344 5016.7409 259.9975 -113655.0580 1352.8890 0.9256 0.0000 35023.5966 -53442.0265 306.8550 -88465.6231 -53253.7352 307.4423 -11989.7376 249.4362 456595.7345 -8.2439 -9.3017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2941000 WRITING COORDINATES TO DCD FILE AT STEP 2941000 WRITING COORDINATES TO RESTART FILE AT STEP 2941000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2941000 FINISHED WRITING RESTART VELOCITIES SMD 2941100 -16.4159 -3.41838 -24.2207 0 -0 65.2087 PRESSURE: 2941100 -11350.4 91.5889 -130.105 91.5889 -12419.7 182.953 -137.259 154.937 -13334.1 GPRESSURE: 2941100 847.413 -58.8508 41.2624 29.0281 83.5906 300.703 -45.3854 279.74 -1360.52 PRESSAVG: 2941100 819.036 -17.2704 -106.443 -17.2704 271.121 192.479 -110.733 170.246 -1159.04 GPRESSAVG: 2941100 813.138 -18.6642 -111.158 -14.0582 274.375 191.985 -109.468 176.383 -1155.24 ENERGY: 2941100 6405.6458 12211.0494 4967.7897 254.8363 -113798.8246 1261.8993 1.9486 0.0000 35134.9915 -53560.6639 307.8309 -88695.6555 -53366.7532 307.9954 -12368.0580 -143.1719 456183.0189 -22.9602 -22.5747 SMD 2941200 -16.3805 -3.46878 -23.8436 0 0 -66.1445 PRESSURE: 2941200 -10796.1 -184.344 -450.202 -184.344 -12734.4 653.694 -452.655 626.293 -13787.1 GPRESSURE: 2941200 1205.38 3.60575 -323.588 -27.1994 103.98 371.39 -347.698 185.291 -1573.18 PRESSAVG: 2941200 895.241 3.18035 -77.9355 3.18035 367.199 175.731 -74.1989 136.749 -1172.28 GPRESSAVG: 2941200 897.385 9.423 -76.4166 11.2565 373.609 173.201 -77.4321 139.248 -1173.16 ENERGY: 2941200 6488.6701 12258.3528 5048.2140 235.5432 -113963.5091 1409.8722 1.6647 0.0000 34956.3091 -53564.8832 306.2654 -88521.1923 -53380.1274 307.7447 -12439.1855 -87.9396 455667.6233 30.0526 32.6127 SMD 2941300 -16.5602 -3.77537 -23.7004 0 0 -116.227 PRESSURE: 2941300 -11418.7 3.25835 -50.9862 3.25835 -12290.2 466.554 -49.7878 439.268 -13587.6 GPRESSURE: 2941300 953.566 4.79661 -65.845 -45.7427 125.946 301.092 86.0753 98.7965 -1301.27 PRESSAVG: 2941300 974.639 29.2147 -93.1043 29.2147 279.292 222.947 -92.7484 189.803 -1321.89 GPRESSAVG: 2941300 975.22 23.0893 -100.433 23.779 269.104 226.345 -87.3301 164.336 -1310.75 ENERGY: 2941300 6392.7394 12113.1402 5067.0626 251.3250 -113712.7265 1267.1761 1.4932 0.0000 35162.3436 -53457.4464 308.0706 -88619.7900 -53267.2445 308.2750 -12432.1690 -73.9201 456602.2259 -22.6545 -22.1423 SMD 2941400 -16.6608 -4.25437 -24.1035 0 -0 23.4532 PRESSURE: 2941400 -11762.2 -3.89096 -90.9213 -3.89096 -12693.1 -63.5648 -89.2695 -79.4218 -13268.7 GPRESSURE: 2941400 752.834 0.920372 121.609 59.1319 -191.03 -16.248 -41.9878 -69.7039 -970.079 PRESSAVG: 2941400 948.096 24.9964 -143.026 24.9964 233.712 97.376 -142.283 77.1205 -1177.43 GPRESSAVG: 2941400 947.01 21.5365 -130.838 28.8982 224.646 101.693 -145.266 84.9417 -1177.78 ENERGY: 2941400 6363.0772 12236.7463 5003.8474 251.1110 -113741.8201 1354.1357 1.7170 0.0000 35091.6087 -53439.5767 307.4509 -88531.1854 -53254.5083 308.1544 -12574.6426 -136.0919 456140.7435 1.4590 -2.0397 SMD 2941500 -16.3453 -4.44726 -24.378 0 -0 118.461 PRESSURE: 2941500 -11891.4 -175.344 -219.098 -175.344 -12233.6 0.436815 -225.575 -16.314 -13599.6 GPRESSURE: 2941500 403.189 -175.043 1.45267 -182.688 102.13 67.3436 -12.4805 8.34611 -1201.55 PRESSAVG: 2941500 792.348 -17.1909 -92.3616 -17.1909 261.584 100.704 -94.2174 85.2593 -1047.45 GPRESSAVG: 2941500 785.222 -10.3996 -99.8295 -21.4873 263.582 93.3282 -95.5154 92.0525 -1058.18 ENERGY: 2941500 6410.3194 12171.4255 4989.6862 226.2541 -113815.5787 1398.7990 1.3475 0.0000 35096.2857 -53521.4613 307.4918 -88617.7470 -53347.4174 307.7882 -12574.8523 -232.0780 456496.1864 2.1593 -3.1246 SMD 2941600 -16.4528 -4.91521 -23.7677 0 0 -93.8938 PRESSURE: 2941600 -11166.4 -28.1579 -151.868 -28.1579 -12081.8 146.823 -146.863 132.67 -13266.9 GPRESSURE: 2941600 577.69 231.056 165.052 27.9285 74.7122 54.9033 88.8103 45.6241 -1100.96 PRESSAVG: 2941600 834.469 81.8268 -57.0623 81.8268 194.579 45.6099 -57.663 26.4582 -1080.8 GPRESSAVG: 2941600 837.114 74.9461 -55.6838 90.9018 202.569 54.4552 -61.6048 19.509 -1087.7 ENERGY: 2941600 6417.1674 12154.1640 4996.3957 230.9521 -113655.1526 1130.7282 1.8119 0.0000 35213.2956 -53510.6379 308.5170 -88723.9334 -53334.3317 308.2760 -12171.6871 -149.5192 455906.7961 -17.2517 -16.0044 SMD 2941700 -16.5218 -5.1447 -23.8895 0 0 -51.9503 PRESSURE: 2941700 -11070.8 132.567 -386.849 132.567 -11755.7 0.536575 -375.215 -18.2073 -13354.4 GPRESSURE: 2941700 472.987 187.125 -162.677 349.287 256.191 87.2908 -178.841 100.952 -1139.39 PRESSAVG: 2941700 824.321 24.0817 -59.4929 24.0817 314.139 105.978 -52.0258 90.8501 -1051.26 GPRESSAVG: 2941700 832.913 28.1607 -57.3199 26.0016 304.085 95.0064 -44.2357 92.627 -1048.64 ENERGY: 2941700 6352.9595 12120.0590 5041.1467 245.7213 -113157.5647 1005.2731 6.1288 0.0000 34980.7253 -53405.5510 306.4794 -88386.2763 -53218.6627 308.1549 -12060.3090 -136.7387 455150.8453 29.0673 29.4526 SMD 2941800 -16.2147 -5.58428 -24.9145 0 -0 303.809 PRESSURE: 2941800 -10824.1 69.04 -34.3124 69.04 -12067.5 -57.8397 -38.6176 -79.8478 -13119.7 GPRESSURE: 2941800 1127.15 206.252 105.354 52.2296 196.519 35.5811 50.1085 83.3865 -1120.9 PRESSAVG: 2941800 787.093 171.003 -10.2383 171.003 315.149 133.459 -5.2055 114.64 -1076.33 GPRESSAVG: 2941800 785.408 171.386 -17.2316 160.662 314.802 137.696 -14.6594 118.825 -1066.2 ENERGY: 2941800 6384.9201 12179.9989 4999.0422 255.2543 -113573.5009 1315.4423 4.3919 0.0000 35128.5368 -53305.9143 307.7744 -88434.4511 -53122.8471 308.3433 -12003.7848 67.5892 454490.1618 8.6382 11.3369 SMD 2941900 -16.2882 -6.14835 -24.9101 0 -0 301.938 PRESSURE: 2941900 -10804.4 75.4298 -12.6979 75.4298 -12124.6 297.505 -16.092 275.07 -12601.4 GPRESSURE: 2941900 1255.27 53.6831 137.907 235.866 289.22 106.132 -7.54934 18.5965 -450.696 PRESSAVG: 2941900 865.229 -0.766906 -73.372 -0.766906 362.387 115.777 -80.4395 91.3079 -1273.59 GPRESSAVG: 2941900 865.722 6.40267 -76.7677 -10.7244 370.615 112.524 -67.2233 84.9289 -1283.88 ENERGY: 2941900 6423.1795 12238.1338 5067.0517 270.0039 -113477.6641 1261.0172 4.9105 0.0000 35017.8705 -53195.4970 306.8048 -88213.3675 -53018.3840 309.1363 -11843.4494 364.5967 454773.7069 -15.3232 -15.8466 SMD 2942000 -16.3001 -5.98799 -24.302 0 -0 90.3058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2942000 -11768.2 -48.2894 78.934 -48.2894 -12056.8 409.74 80.14 388.346 -13615.5 GPRESSURE: 2942000 546.624 130.943 81.626 139.411 396.069 143.337 56.0883 59.9324 -1254.17 PRESSAVG: 2942000 793.701 94.0994 -126.234 94.0994 318.803 70.2518 -125.501 45.419 -1114.05 GPRESSAVG: 2942000 795.877 89.3971 -113.995 101.041 316.773 69.3931 -128.95 56.6111 -1105.56 TIMING: 2942000 CPU: 38604, 0.0229298/step Wall: 38604, 0.0229298/step, 27.4967 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2942000 6396.5955 12119.8288 5008.2896 238.5526 -113278.7851 1068.4343 3.8346 0.0000 35309.2950 -53133.9547 309.3581 -88443.2497 -52948.9545 308.8333 -12480.1678 -103.8243 456094.0571 -0.5148 2.3632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2942000 WRITING COORDINATES TO DCD FILE AT STEP 2942000 WRITING COORDINATES TO RESTART FILE AT STEP 2942000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2942000 FINISHED WRITING RESTART VELOCITIES SMD 2942100 -16.7245 -5.27409 -24.0943 0 -0 17.8239 PRESSURE: 2942100 -12210.3 247.738 203.802 247.738 -11858.4 615.978 203.45 595.606 -13460.3 GPRESSURE: 2942100 216.633 174.544 210.322 287.228 358.827 528.663 13.3458 208.705 -1183.33 PRESSAVG: 2942100 763.506 121.074 -54.7602 121.074 374.095 175.843 -55.6099 156.637 -1061.94 GPRESSAVG: 2942100 770.105 110.402 -54.7996 121.903 366.183 179.361 -53.9272 149.217 -1063.26 ENERGY: 2942100 6411.2436 12244.4920 5023.6412 272.9964 -113186.5081 1099.3446 3.1999 0.0000 35055.5660 -53076.0244 307.1351 -88131.5903 -52891.3296 308.5089 -12509.6954 -202.6227 455742.8620 25.2208 24.3429 SMD 2942200 -16.8389 -4.42462 -24.1051 0 -0 21.2204 PRESSURE: 2942200 -11406.7 48.5314 54.4026 48.5314 -12009.1 305.989 52.8688 288.454 -13157.4 GPRESSURE: 2942200 902.41 182.793 -126.378 235.134 412.86 258.577 -83.3654 172.409 -849.804 PRESSAVG: 2942200 754.78 79.6109 79.6384 79.6109 340.846 108.742 78.8213 90.0333 -1079.54 GPRESSAVG: 2942200 754.692 87.7969 61.9369 74.8963 341.082 113.027 72.8329 88.2973 -1087.46 ENERGY: 2942200 6420.9183 12163.1785 5074.5733 257.6258 -113426.1267 1199.5184 3.6718 0.0000 35163.7893 -53142.8514 308.0833 -88306.6407 -52956.3684 308.7813 -12191.0493 155.1552 455144.4166 5.3602 2.7725 SMD 2942300 -17.0374 -3.95756 -24.2229 0 -0 61.7867 PRESSURE: 2942300 -11596 80.178 -292.975 80.178 -12188.3 -104.919 -297.999 -134.978 -12945.4 GPRESSURE: 2942300 539.713 121.47 -84.9924 139.651 100.463 -137.558 -305.293 -177.11 -1085.37 PRESSAVG: 2942300 719.486 19.6091 -75.5823 19.6091 363.087 -56.7316 -77.6066 -81.1485 -1177.15 GPRESSAVG: 2942300 707.283 11.7527 -64.7848 29.0953 373.963 -50.4662 -83.3114 -73.6344 -1182.41 ENERGY: 2942300 6431.0237 12159.5597 4945.9100 235.2807 -113197.4918 1062.8358 5.0262 0.0000 35214.3141 -53143.5416 308.5259 -88357.8557 -52952.2621 308.5087 -12243.2406 -148.3979 456709.7725 -31.5244 -33.7213 SMD 2942400 -16.85 -3.95359 -24.0142 0 0 -11.0613 PRESSURE: 2942400 -11820.2 -68.6973 -256.7 -68.6973 -11401.4 -236.387 -258.071 -270.12 -13269.6 GPRESSURE: 2942400 405.019 106.031 -106.649 13.9573 510.937 -162.437 -80.8925 -203.246 -1404.97 PRESSAVG: 2942400 723.439 101.406 -12.4607 101.406 428.318 31.1618 -12.7875 -2.13251 -1174.17 GPRESSAVG: 2942400 728.177 98.654 -8.63582 98.0745 417.942 25.132 -5.36197 -4.11889 -1170.4 ENERGY: 2942400 6338.5714 12333.5587 4959.8861 257.9701 -113101.6529 973.3301 3.6902 0.0000 35282.6307 -52952.0155 309.1245 -88234.6463 -52756.4182 308.9296 -12163.7093 -163.0055 457034.3032 -7.4721 -8.0950 SMD 2942500 -16.3656 -3.95177 -23.3832 0 0 -230.615 PRESSURE: 2942500 -11134.9 248.452 -69.8253 248.452 -11778.4 -187.275 -75.1228 -230.534 -13031.2 GPRESSURE: 2942500 820.235 120.756 -68.4086 135.492 415.199 -46.0148 107.739 -352.442 -1152.31 PRESSAVG: 2942500 742.878 42.6536 10.5835 42.6536 350.476 -115.953 6.91539 -155.269 -1164.26 GPRESSAVG: 2942500 747.339 39.7785 13.8627 38.9227 354.658 -117.238 7.66457 -149.071 -1165.5 ENERGY: 2942500 6390.6153 12206.6516 4976.9436 242.4249 -112915.6242 958.4068 5.4091 0.0000 35252.0534 -52883.1195 308.8566 -88135.1729 -52697.0945 310.0097 -11981.4983 27.7087 457157.1959 -23.6367 -21.1670 SMD 2942600 -16.3391 -3.40583 -24.0633 0 -0 5.30618 PRESSURE: 2942600 -10731.6 251.512 42.4792 251.512 -11712 -31.5497 42.4863 -81.594 -13351.4 GPRESSURE: 2942600 1227.07 191.613 73.4098 282.362 769.358 -10.1884 -1.78936 24.0076 -1406.91 PRESSAVG: 2942600 794.591 69.9865 -145.675 69.9865 546.152 -3.72072 -149.847 -50.3872 -1223.65 GPRESSAVG: 2942600 796.255 78.9048 -158.112 69.0294 544.773 -6.79303 -144.266 -55.7071 -1218.21 ENERGY: 2942600 6380.3209 12256.3631 4952.4041 254.7098 -113359.9386 1298.1942 6.4261 0.0000 35344.9447 -52866.5756 309.6704 -88211.5203 -52676.0737 309.9115 -11931.6502 196.5050 456503.0370 39.0300 40.9405 SMD 2942700 -16.7786 -3.54942 -23.648 0 0 -139.292 PRESSURE: 2942700 -10956.3 278.7 -30.7326 278.7 -11168.8 260.218 -29.8675 218.919 -13567 GPRESSURE: 2942700 901.041 -8.28895 81.6811 60.0186 711.756 145.838 -13.7191 241.261 -1193.29 PRESSAVG: 2942700 721.967 148.55 -82.3451 148.55 544.434 -18.1845 -81.2296 -63.5627 -1268.8 GPRESSAVG: 2942700 722.412 148.489 -76.5334 148.645 539.47 -14.6422 -89.4978 -62.2879 -1263.93 ENERGY: 2942700 6294.6492 12204.1883 5015.5794 250.5400 -113222.3965 1208.1232 4.6813 0.0000 35274.0005 -52970.6347 309.0489 -88244.6351 -52781.4887 309.2256 -11897.3816 139.8363 456852.4513 -0.7997 -0.6839 SMD 2942800 -16.2518 -3.47682 -24.0696 0 -0 6.82119 PRESSURE: 2942800 -11731.4 126.883 -205.281 126.883 -11583.9 160.243 -212.282 118.933 -13855.4 GPRESSURE: 2942800 397.519 -29.8324 -283.569 38.9118 510.555 -24.7851 -234.406 3.70208 -1425.56 PRESSAVG: 2942800 692.863 32.817 -101.888 32.817 547.246 -2.29452 -101.254 -43.1114 -1208.18 GPRESSAVG: 2942800 687.352 38.8281 -100.421 30.4586 549.799 -10.4192 -106.999 -38.1362 -1204.99 ENERGY: 2942800 6433.8918 12201.8619 4999.9882 231.1869 -113499.8473 1257.7341 4.3279 0.0000 35495.8791 -52874.9773 310.9928 -88370.8564 -52688.7437 308.9182 -12390.2319 -172.4956 455487.2321 10.6444 10.7204 SMD 2942900 -16.1846 -3.85519 -23.9653 0 0 -29.7891 PRESSURE: 2942900 -11682.1 67.1825 -66.5706 67.1825 -11190.6 -233.11 -63.8556 -276.028 -13121.7 GPRESSURE: 2942900 578.162 10.1999 -144.407 33.3216 833.018 -132.844 10.6219 -117.918 -1007.59 PRESSAVG: 2942900 694.726 59.3398 -32.0811 59.3398 555.136 -49.614 -33.1322 -89.2425 -1230.02 GPRESSAVG: 2942900 700.393 61.7466 -26.4975 76.8801 555.433 -37.5418 -23.2646 -96.7374 -1244.07 ENERGY: 2942900 6437.4674 12205.6399 5021.1141 241.8642 -113334.2379 1078.0175 5.3943 0.0000 35461.5087 -52883.2318 310.6917 -88344.7405 -52701.5118 310.3499 -11998.1245 134.5289 456432.5620 6.6145 3.9194 SMD 2943000 -16.4765 -4.06996 -23.7851 0 0 -92.7237 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2943000 -11270.3 -145.329 50.4022 -145.329 -11823.8 231.124 54.4712 193.803 -12996.3 GPRESSURE: 2943000 774.943 32.0625 53.7264 5.29232 219.914 214.727 46.7577 435.888 -725.762 PRESSAVG: 2943000 713.763 -5.0836 -52.015 -5.0836 396.935 5.96372 -48.1479 -35.8844 -1185.99 GPRESSAVG: 2943000 707.667 -8.8746 -62.8229 -17.8315 404.308 8.65109 -46.7928 -30.5929 -1185.12 TIMING: 2943000 CPU: 38626.8, 0.0228817/step Wall: 38626.8, 0.0228817/step, 27.4327 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2943000 6408.7685 12336.6122 5042.6574 250.3005 -113298.5929 1298.6712 4.4329 0.0000 35118.7188 -52838.4314 307.6884 -87957.1501 -52653.2911 310.0168 -12030.1330 89.6983 456226.9272 -25.0973 -24.3831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2943000 WRITING COORDINATES TO DCD FILE AT STEP 2943000 WRITING COORDINATES TO RESTART FILE AT STEP 2943000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2943000 FINISHED WRITING RESTART VELOCITIES SMD 2943100 -16.3142 -4.02083 -23.9387 0 0 -39.7122 PRESSURE: 2943100 -11561.7 -159.648 -62.9854 -159.648 -12190 -288.097 -58.809 -316.736 -13830.4 GPRESSURE: 2943100 524.648 7.1921 -12.5096 -122.493 104.008 -67.2689 1.17701 -110.491 -1560.04 PRESSAVG: 2943100 754.177 7.47874 -25.8255 7.47874 362.807 -10.3111 -22.3391 -39.9901 -1043.12 GPRESSAVG: 2943100 754.625 -2.33944 -20.8219 14.7019 362.329 -2.91704 -19.181 -48.6191 -1039.03 ENERGY: 2943100 6392.7604 12326.5297 5009.2526 262.3960 -113200.0376 1108.1530 3.3516 0.0000 35248.1660 -52849.4285 308.8225 -88097.5945 -52659.4760 309.6190 -12527.3681 -310.4603 457115.0670 24.6222 25.9745 SMD 2943200 -16.2252 -3.63124 -24.1995 0 -0 50.5562 PRESSURE: 2943200 -11659.4 -327.634 -146.428 -327.634 -11755.5 -114.346 -151.997 -148.962 -13409.1 GPRESSURE: 2943200 625.055 -164.689 -282.998 -147.463 576.902 -42.4381 -199.112 -61.1166 -1116.63 PRESSAVG: 2943200 794.108 54.2726 -49.6668 54.2726 387.837 4.5543 -50.3636 -27.2925 -1240.35 GPRESSAVG: 2943200 798.949 70.1938 -52.4806 45.4946 390.154 -4.82097 -47.1215 -16.6225 -1244.92 ENERGY: 2943200 6443.8083 12241.5304 5024.1457 253.2024 -113554.4077 1483.4963 4.3653 0.0000 35238.1857 -52865.6736 308.7351 -88103.8593 -52677.7749 309.4435 -12274.6651 28.4436 455788.3771 -19.4697 -18.6057 LDB: ============= START OF LOAD BALANCING ============== 38639 LDB: ============== END OF LOAD BALANCING =============== 38639 SMD 2943300 -16.5111 -3.03813 -23.6796 0 0 -130.425 PRESSURE: 2943300 -11013.2 89.1998 -156.893 89.1998 -12480.6 -244.017 -145.476 -278.814 -13286.2 GPRESSURE: 2943300 906.91 112.829 110.841 -93.9238 75.507 60.0308 4.98446 -210.635 -1226 PRESSAVG: 2943300 790.166 24.5557 -52.2322 24.5557 424.998 23.6337 -51.2474 -5.81575 -1149.48 GPRESSAVG: 2943300 789.812 23.2753 -43.1856 25.5388 422.541 16.7321 -61.7775 -2.74659 -1148.4 ENERGY: 2943300 6420.1297 12197.6931 4972.6078 260.0892 -113303.0111 1161.8799 3.7633 0.0000 35262.1247 -53024.7235 308.9448 -88286.8482 -52838.4975 309.7140 -12259.9729 -81.1954 456802.1684 21.8951 21.3170 LDB: ============= START OF LOAD BALANCING ============== 38641.3 LDB: TIME 38641.3 LOAD: AVG 1.5087 MAX 1.54621 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22452 LDB: TIME 38641.3 LOAD: AVG 1.5087 MAX 1.54621 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22452 LDB: ============== END OF LOAD BALANCING =============== 38641.3 SMD 2943400 -16.5963 -3.79392 -23.6071 0 0 -155.93 PRESSURE: 2943400 -11400 223.474 343.336 223.474 -12271.6 73.9819 347.475 45.641 -13213.8 GPRESSURE: 2943400 701.547 246.396 463.251 289.889 331.068 93.7967 400.916 -21.4591 -1053.69 PRESSAVG: 2943400 683.199 104.855 3.15859 104.855 282.225 -44.749 9.62236 -70.2649 -1025.43 GPRESSAVG: 2943400 680.507 94.3309 5.78581 102.245 280.861 -44.0142 7.05983 -73.5155 -1024.93 ENERGY: 2943400 6379.4303 12277.4693 4976.4982 255.0089 -113102.2861 1101.4084 2.3927 0.0000 35126.1043 -52983.9739 307.7531 -88110.0782 -52806.1035 309.0723 -12295.1429 -7.0264 455376.4036 -20.0032 -21.1880 SMD 2943500 -16.5775 -4.28014 -23.8774 0 0 -62.4071 PRESSURE: 2943500 -10913.8 1.06274 43.1521 1.06274 -11649.8 162.023 40.1025 126.223 -13377.7 GPRESSURE: 2943500 1282.96 208.196 361.582 53.0612 728.693 3.42275 3.76292 32.1989 -988.979 PRESSAVG: 2943500 852.314 59.5381 24.9878 59.5381 417.914 38.0265 24.8706 5.55796 -1184.05 GPRESSAVG: 2943500 848.618 54.2301 18.901 63.5289 415.509 37.6967 26.9542 -11.7343 -1177.72 ENERGY: 2943500 6441.6592 12346.1640 5019.5015 257.9423 -113759.9032 1472.0210 3.9098 0.0000 35220.8144 -52997.8911 308.5829 -88218.7054 -52815.7495 309.8814 -11980.4374 340.8910 453956.1668 28.7260 28.8016 SMD 2943600 -16.6413 -4.11869 -23.9543 0 0 -36.0082 PRESSURE: 2943600 -11459.4 -148.135 -220.919 -148.135 -11691.7 -97.7618 -221.539 -125.596 -13012.4 GPRESSURE: 2943600 479.749 -152.647 -239.853 -129.124 459.306 23.8145 71.1395 -194.133 -998.52 PRESSAVG: 2943600 717.78 -7.84574 -40.0827 -7.84574 359.86 80.191 -43.8946 45.3497 -1038.83 GPRESSAVG: 2943600 713.645 2.54702 -33.7601 -5.78017 353.129 85.0391 -50.7955 49.8374 -1037.46 ENERGY: 2943600 6361.9927 12306.4425 5031.3453 258.8299 -113273.9938 936.1411 3.6612 0.0000 35266.4927 -53109.0884 308.9831 -88375.5811 -52921.1265 309.6771 -12054.4839 -19.8217 454943.3032 12.9360 9.7702 SMD 2943700 -16.4276 -3.73111 -23.8165 0 0 -84.2522 PRESSURE: 2943700 -11385.8 83.9176 -505.989 83.9176 -11137.5 -97.2022 -512.184 -116.619 -13101.3 GPRESSURE: 2943700 398.087 -8.13783 -282.263 9.39599 692.436 -136.019 -254.481 -151.416 -817.372 PRESSAVG: 2943700 732.565 105.99 -52.8176 105.99 380.66 11.7788 -56.2102 -11.7715 -1140.75 GPRESSAVG: 2943700 736.964 113.756 -55.7104 93.2264 384.207 4.78105 -48.803 -3.89878 -1142.29 ENERGY: 2943700 6384.6034 12268.5126 4982.3665 239.3101 -113504.6344 1257.9666 3.1888 0.0000 35191.7376 -53176.9489 308.3281 -88368.6865 -52989.1392 309.7576 -11874.8422 91.0505 455199.1007 -9.1767 -7.0393 SMD 2943800 -16.5151 -3.82397 -23.4787 0 0 -201.937 PRESSURE: 2943800 -11696.5 471.938 -44.9299 471.938 -12504.5 -396.278 -52.9227 -411.397 -13935.3 GPRESSURE: 2943800 451.273 304.902 41.8069 256.215 -28.2874 -420.33 -161.8 -271.917 -1708.79 PRESSAVG: 2943800 665.462 38.797 -151.288 38.797 498.62 -75.9374 -157.53 -93.4046 -1220.6 GPRESSAVG: 2943800 670.338 30.6897 -157.976 51.7794 502.532 -65.8912 -142.614 -92.2241 -1221.55 ENERGY: 2943800 6480.7797 12259.2522 4970.8965 261.6903 -113344.8250 1076.3735 3.1498 0.0000 35192.7276 -53099.9555 308.3368 -88292.6831 -52908.6132 309.2043 -12712.1312 -428.5999 456290.0026 -18.8409 -16.2270 SMD 2943900 -16.8175 -3.39828 -23.2616 0 0 -277.721 PRESSURE: 2943900 -10990.9 307.023 -8.60579 307.023 -11829.3 -161.845 -13.1302 -175.399 -14087.3 GPRESSURE: 2943900 883.166 292.843 115.038 235.278 594.685 -30.5124 -151.557 -22.3391 -1600.51 PRESSAVG: 2943900 732.15 103.782 26.7626 103.782 531.701 -14.6559 19.6459 -29.6085 -1210.98 GPRESSAVG: 2943900 728.967 105.766 27.5941 111.317 530.714 -8.74228 4.10033 -26.9929 -1208.22 ENERGY: 2943900 6406.9618 12310.7535 4996.7811 254.2727 -113299.0113 1131.1630 2.3388 0.0000 35101.6223 -53095.1182 307.5386 -88196.7405 -52911.4237 309.4774 -12302.4939 -40.8866 455866.4932 17.6242 17.1523 SMD 2944000 -16.5757 -3.2673 -23.269 0 0 -275.476 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2944000 -11406.1 50.6317 206.725 50.6317 -11792.7 139.198 213.805 125.208 -13188.8 GPRESSURE: 2944000 637.057 179.198 -45.2626 -3.22657 228.044 89.2288 137.732 36.1633 -939.519 PRESSAVG: 2944000 764.75 21.8254 -55.3144 21.8254 460.019 -31.7619 -42.0932 -56.2013 -1256.14 GPRESSAVG: 2944000 767.482 25.1317 -51.3585 13.1824 457.622 -44.824 -47.1219 -56.5292 -1258.16 TIMING: 2944000 CPU: 38649.7, 0.0228847/step Wall: 38649.7, 0.0228847/step, 27.4299 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2944000 6334.3199 12247.4816 4987.9893 251.2519 -113066.6565 1012.7624 1.1823 0.0000 35238.1843 -52993.4847 308.7351 -88231.6690 -52809.8436 308.4786 -12129.1945 -24.8059 456588.2325 -10.4553 -11.0188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2944000 WRITING COORDINATES TO DCD FILE AT STEP 2944000 WRITING COORDINATES TO RESTART FILE AT STEP 2944000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2944000 FINISHED WRITING RESTART VELOCITIES SMD 2944100 -16.2153 -3.55401 -23.3545 0 0 -246.142 PRESSURE: 2944100 -11490.2 357.076 230.818 357.076 -11893.4 -342.709 238.607 -364.761 -13694.8 GPRESSURE: 2944100 812.73 126.318 236.494 159.32 221.912 -9.01886 50.1465 -330.912 -1201.66 PRESSAVG: 2944100 731.725 96.7312 134.393 96.7312 463.043 2.52617 141.646 -16.6281 -1135.09 GPRESSAVG: 2944100 732.895 94.0666 125.916 96.5473 460.944 4.54562 156.293 -21.668 -1131.04 ENERGY: 2944100 6402.4282 12418.9206 5020.0978 249.9204 -113368.5424 1213.8576 1.2299 0.0000 35060.6897 -53001.3982 307.1800 -88062.0878 -52819.7164 308.7685 -12359.4647 -55.6738 455928.8338 19.8920 20.9322 SMD 2944200 -16.6463 -3.32391 -23.7158 0 0 -120.978 PRESSURE: 2944200 -11090.1 430.099 -39.8115 430.099 -11669.6 -265.679 -37.5269 -294.226 -13375 GPRESSURE: 2944200 742.764 134.21 -115.139 170.74 515.404 -165.434 -202.045 -91.5343 -1219.89 PRESSAVG: 2944200 611.395 159.84 120.237 159.84 425.643 -55.2512 124.221 -78.2838 -1112.5 GPRESSAVG: 2944200 613.137 155.694 125.376 162.925 427.934 -47.9104 105.51 -75.6061 -1120.6 ENERGY: 2944200 6460.1055 12282.0258 4929.5019 251.0946 -113224.2377 1221.9765 1.8404 0.0000 35107.0906 -52970.6025 307.5865 -88077.6931 -52781.1318 308.8324 -12044.9167 12.7584 455988.5295 -25.1553 -26.5102 SMD 2944300 -16.5285 -3.15113 -23.8666 0 0 -68.9113 PRESSURE: 2944300 -11535.1 -197.395 148.567 -197.395 -11804.6 397.196 150.242 367.319 -14395.6 GPRESSURE: 2944300 518.107 -105.661 36.9369 -245.324 129.671 94.7954 118.289 149.559 -2057.95 PRESSAVG: 2944300 787.208 141.487 173.323 141.487 454.377 59.2802 176.021 31.2915 -1211.95 GPRESSAVG: 2944300 777.049 138.781 176.779 146.188 454.547 51.4389 189.588 23.6674 -1214.26 ENERGY: 2944300 6478.7863 12060.7252 4938.9858 238.6092 -112979.4612 934.8607 1.9241 0.0000 35294.6555 -53030.9145 309.2298 -88325.5700 -52847.1531 308.8447 -12578.4343 -470.0562 456547.2708 9.8771 5.7796 SMD 2944400 -16.606 -3.30879 -23.7145 0 0 -122.123 PRESSURE: 2944400 -11134.2 324.646 719.029 324.646 -11273.7 141.933 723.885 101.501 -13274.1 GPRESSURE: 2944400 853.688 184.81 271.481 154.027 323.675 229.658 231.18 19.4164 -1061.73 PRESSAVG: 2944400 726.792 94.8808 173.857 94.8808 462.909 76.1297 178.378 40.1098 -1226.99 GPRESSAVG: 2944400 736.437 106.532 161.836 83.8905 459.997 66.6977 186.878 45.4729 -1219.31 ENERGY: 2944400 6317.3042 12327.8520 5010.2327 254.7867 -113128.6807 1126.1410 3.3226 0.0000 35035.9291 -53053.1123 306.9630 -88089.0414 -52871.7743 308.8215 -11893.9708 38.5440 456938.4661 -12.4301 -7.6252 SMD 2944500 -16.6642 -3.25037 -23.6232 0 0 -154.163 PRESSURE: 2944500 -11600.8 464.082 96.1734 464.082 -11497.4 117.508 99.5253 72.837 -13524.4 GPRESSURE: 2944500 795.073 98.4728 -139.381 289.345 611.479 50.8817 -87.1858 -79.0436 -1095.45 PRESSAVG: 2944500 673.512 -5.8057 153.404 -5.8057 475.872 44.2183 155.492 -0.448239 -1112.2 GPRESSAVG: 2944500 676.228 -6.49149 169.686 7.47817 491.595 44.1764 132.245 -4.29288 -1117.96 ENERGY: 2944500 6406.9431 12241.7838 5024.9689 263.9356 -113774.9668 1481.1644 4.3211 0.0000 35271.2357 -53080.6142 309.0246 -88351.8499 -52892.8640 309.2032 -12207.4981 103.7019 456153.4367 12.3957 16.6195 SMD 2944600 -16.7293 -3.28788 -23.2153 0 0 -296.212 PRESSURE: 2944600 -11419 34.342 10.8311 34.342 -11849.6 166.868 25.2615 128.728 -13072.4 GPRESSURE: 2944600 969.107 -103.096 97.2079 -47.2273 425.784 10.2014 129.949 85.7115 -904.554 PRESSAVG: 2944600 628.598 76.6704 -7.00195 76.6704 514.245 -41.9789 6.79821 -86.5077 -1218.36 GPRESSAVG: 2944600 625.716 62.525 -24.73 62.724 495.144 -35.9327 22.023 -97.1729 -1211.15 ENERGY: 2944600 6455.1967 12230.7887 4980.6609 241.3125 -113631.0221 1329.0495 3.6149 0.0000 35260.0881 -53130.3108 308.9270 -88390.3990 -52947.7569 309.6708 -12113.6479 163.4457 456394.3376 -25.1738 -30.0978 SMD 2944700 -16.6271 -3.25333 -23.2609 0 0 -280.73 PRESSURE: 2944700 -12076.4 -195.891 -77.5522 -195.891 -11405.3 282.103 -58.052 242.406 -13107 GPRESSURE: 2944700 266.554 -157.886 80.7596 -205.083 761.808 99.3493 59.9304 303.354 -1123.49 PRESSAVG: 2944700 673.999 14.3322 77.6797 14.3322 516.344 67.1014 102.059 22.6618 -1068.97 GPRESSAVG: 2944700 674.954 20.0558 84.6579 19.822 516.705 63.0246 102.94 36.6751 -1080.23 ENERGY: 2944700 6468.6900 12271.0998 5004.0876 243.3325 -113449.4439 1277.0120 4.0211 0.0000 35032.7117 -53148.4891 306.9348 -88181.2008 -52968.8450 310.1157 -12196.2354 -31.7084 457115.9653 40.4574 37.1424 SMD 2944800 -16.2754 -3.35417 -23.5649 0 0 -175.468 PRESSURE: 2944800 -11741.7 218.629 -26.294 218.629 -11780.2 48.7738 -11.4426 -2.46206 -13045.9 GPRESSURE: 2944800 357.736 0.419739 87.2017 73.1753 292.84 -186.681 37.1878 -18.6768 -1080.94 PRESSAVG: 2944800 709.486 9.88678 -25.0119 9.88678 485.625 79.4537 -9.43049 32.921 -1177.32 GPRESSAVG: 2944800 706.517 6.52259 -9.61767 12.9526 490.523 89.69 -21.9657 25.8359 -1175.16 ENERGY: 2944800 6358.5830 12268.1894 5017.5877 228.0389 -113291.1257 1195.5204 5.4897 0.0000 35170.0026 -53047.7140 308.1377 -88217.7166 -52863.5748 309.0474 -12189.2784 -143.4541 457673.3624 5.9294 7.2950 SMD 2944900 -16.4449 -2.89372 -23.9724 0 0 -34.256 PRESSURE: 2944900 -11472 96.0129 -43.2479 96.0129 -10881.5 342.255 -20.8185 285.909 -12968.3 GPRESSURE: 2944900 885.987 13.2989 -110.162 -23.2794 921.118 107.865 -119.005 3.16219 -908.541 PRESSAVG: 2944900 626.191 29.6071 -60.5363 29.6071 541.248 104.842 -41.2223 54.3513 -1204.84 GPRESSAVG: 2944900 624.793 34.1756 -78.6339 34.8289 541.324 101.341 -31.1261 53.8737 -1204.48 ENERGY: 2944900 6456.0422 12168.0509 5049.5822 249.4287 -113524.8095 1524.0599 3.8471 0.0000 35107.7506 -52966.0480 307.5923 -88073.7986 -52790.6661 309.0233 -11773.9096 299.5214 456234.3481 -12.4655 -12.7875 SMD 2945000 -16.5148 -2.93714 -23.8902 0 0 -63.1637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2945000 -11809.2 307.639 158.398 307.639 -11681.6 9.57648 183.576 -54.8482 -13450.9 GPRESSURE: 2945000 389.262 -34.3884 36.9893 132.43 297.853 14.1062 226.029 -151.718 -1299.77 PRESSAVG: 2945000 567.89 -23.8467 29.1929 -23.8467 617.079 -19.5218 45.5813 -68.9538 -1226.41 GPRESSAVG: 2945000 564.764 -21.0968 31.962 -39.7678 618.298 -17.8544 53.6131 -65.379 -1217.76 TIMING: 2945000 CPU: 38672.6, 0.0229091/step Wall: 38672.6, 0.0229091/step, 27.4528 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2945000 6340.1527 12145.3633 5019.3349 233.6634 -113412.8050 1156.6510 5.2473 0.0000 35581.3470 -52931.0454 311.7416 -88512.3924 -52740.0475 309.4071 -12313.9143 -204.2192 456453.5944 -13.8127 -11.5656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2945000 WRITING COORDINATES TO DCD FILE AT STEP 2945000 WRITING COORDINATES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART VELOCITIES SMD 2945100 -16.3734 -3.27051 -23.3405 0 0 -254.475 PRESSURE: 2945100 -11563.5 -385.133 389.854 -385.133 -11704.3 308.724 401.895 260.678 -13710.4 GPRESSURE: 2945100 658.678 -66.0301 146.693 -394.152 216.73 201.379 -24.1189 115.005 -1580.51 PRESSAVG: 2945100 692.804 -150.011 87.4956 -150.011 513.959 59.543 103.49 6.89092 -1160.55 GPRESSAVG: 2945100 699.42 -156.8 90.4987 -136.47 519.458 69.0884 91.9452 6.98925 -1164.51 ENERGY: 2945100 6403.7670 12193.4571 5043.9121 236.6884 -113389.3458 1023.5282 5.2185 0.0000 35409.6226 -53073.1519 310.2371 -88482.7745 -52881.8334 309.6917 -12326.0832 -235.0345 456908.6440 15.4038 18.1212 SMD 2945200 -16.7351 -3.34184 -23.7667 0 0 -106.749 PRESSURE: 2945200 -11581.5 -67.0652 -136.068 -67.0652 -11442.4 60.4626 -129.667 19.188 -13365.3 GPRESSURE: 2945200 701.053 11.3763 -203.997 73.1986 696.468 143.972 -153.259 -51.3147 -1194.95 PRESSAVG: 2945200 596.321 -27.7328 78.3733 -27.7328 528.396 46.2324 89.2273 3.03539 -1213.74 GPRESSAVG: 2945200 595.231 -11.4971 84.5798 -33.9767 535.057 48.6429 87.7407 0.800821 -1213.92 ENERGY: 2945200 6477.7901 12262.0113 5066.6092 254.5732 -113395.1727 1142.4905 5.0654 0.0000 35061.7207 -53124.9123 307.1890 -88186.6330 -52948.3515 309.0407 -12129.7562 67.5252 455149.6303 -29.6743 -27.8779 SMD 2945300 -16.5411 -3.59664 -23.9521 0 0 -42.694 PRESSURE: 2945300 -11329.5 -111.087 113.222 -111.087 -11561.1 -122.398 123.107 -163.104 -12716 GPRESSURE: 2945300 1169.82 4.80944 -113.014 -144.728 919.444 -141.292 247.664 -111.239 -486.673 PRESSAVG: 2945300 589.854 16.8847 64.7286 16.8847 341.011 36.8758 70.8225 -1.97832 -1098.55 GPRESSAVG: 2945300 588.581 3.05864 58.7512 9.23242 335.901 19.9535 72.9188 5.1308 -1092.81 ENERGY: 2945300 6293.8117 12137.6337 4999.2307 263.3084 -113557.9523 1382.0871 5.4943 0.0000 35414.6227 -53061.7637 310.2809 -88476.3864 -52870.8145 308.7405 -11868.8528 534.1961 454494.5412 -55.8958 -56.1110 SMD 2945400 -16.3682 -3.54523 -23.3038 0 0 -268.267 PRESSURE: 2945400 -11617.9 -538.714 40.2886 -538.714 -11717.5 261.572 63.5393 220.783 -13179.7 GPRESSURE: 2945400 779.779 -236.184 207.248 -71.8164 587.59 377.616 86.0379 186.933 -973.195 PRESSAVG: 2945400 714.549 -88.9908 82.4192 -88.9908 486.293 54.3826 96.8473 13.7333 -1133.79 GPRESSAVG: 2945400 715.194 -76.3047 86.1073 -85.6614 483.805 62.1667 84.2696 15.2152 -1139.54 ENERGY: 2945400 6371.5128 12197.2342 5027.0047 246.2561 -113109.6564 981.3791 4.7121 0.0000 35249.4304 -53032.1268 308.8336 -88281.5572 -52849.1990 309.5280 -12171.7271 131.3914 455866.9619 22.3519 19.8190 SMD 2945500 -16.5634 -3.65015 -23.1344 0 0 -327.462 PRESSURE: 2945500 -11571.7 -209.046 312.056 -209.046 -12167.1 -41.6771 333.387 -76.5781 -13563.7 GPRESSURE: 2945500 415.507 -244.196 298.187 -291.807 259.532 83.5941 407.397 45.0809 -1162.93 PRESSAVG: 2945500 677.658 -69.0251 18.6653 -69.0251 464.869 133.51 38.2406 94.1876 -1070.73 GPRESSAVG: 2945500 674.873 -87.7739 16.3794 -59.1329 466.249 125.913 53.1657 93.638 -1074.15 ENERGY: 2945500 6423.7753 12149.7270 5021.6816 246.8688 -113166.1059 1092.8602 3.7188 0.0000 35238.4736 -52989.0007 308.7376 -88227.4743 -52804.6618 309.5764 -12434.1734 -162.6295 455932.0322 23.9321 22.3239 SMD 2945600 -16.4163 -3.72309 -22.8988 0 0 -409.635 PRESSURE: 2945600 -11146.8 -166.653 -258.06 -166.653 -11946.5 -129.244 -237.788 -158.696 -13061.8 GPRESSURE: 2945600 743.319 24.5659 -265.951 -37.7575 157.913 7.45421 -108.554 -174.103 -842.66 PRESSAVG: 2945600 682.672 -15.1471 35.1151 -15.1471 377.129 103.75 58.347 68.7137 -1092.15 GPRESSAVG: 2945600 671.674 -8.65108 44.491 -21.0829 381.073 103.467 51.1602 69.7438 -1087.24 ENERGY: 2945600 6482.8579 12332.8366 5001.0806 237.6538 -113320.9719 1249.6383 3.4424 0.0000 35033.9914 -52979.4710 306.9460 -88013.4623 -52794.4668 309.1560 -12051.6897 19.5241 456308.9991 -10.7824 -11.4976 SMD 2945700 -15.8289 -3.4517 -22.9493 0 0 -392.441 PRESSURE: 2945700 -11278.3 -163.668 63.6331 -163.668 -11296.6 60.6722 80.4469 32.1821 -12839.1 GPRESSURE: 2945700 629.786 95.4704 145.334 83.9631 522.75 167.226 -40.827 148.672 -844.302 PRESSAVG: 2945700 639.647 -83.8026 -0.965189 -83.8026 441.499 -4.50251 18.7472 -31.4752 -1071.16 GPRESSAVG: 2945700 648.528 -80.8118 -15.0001 -83.9933 439.229 -2.03058 31.1731 -29.6074 -1071.07 ENERGY: 2945700 6415.3341 12268.6970 5006.0024 262.6031 -113206.9867 1137.3206 4.0538 0.0000 35213.8609 -52899.1148 308.5219 -88112.9757 -52719.0570 309.1473 -11804.6469 102.7447 457484.0616 3.3269 5.5634 SMD 2945800 -15.6831 -3.31795 -23.1748 0 0 -314.473 PRESSURE: 2945800 -12107.2 -192.783 -132.579 -192.783 -11958.4 57.6039 -125.04 40.5164 -13311.2 GPRESSURE: 2945800 334.163 -32.0653 -177.241 39.43 136.469 -59.5981 -0.617057 169.005 -1266.67 PRESSAVG: 2945800 666.498 -46.5737 30.0989 -46.5737 376.406 95.7349 42.2819 72.443 -1081.33 GPRESSAVG: 2945800 672.121 -52.9603 26.085 -55.2008 374.239 87.8113 27.0431 79.7881 -1079.78 ENERGY: 2945800 6497.8256 12216.8064 4989.5201 258.7424 -113532.2597 1262.9524 2.6732 0.0000 35351.5722 -52952.1674 309.7285 -88303.7396 -52765.5530 309.9824 -12458.9637 -265.3470 456526.3474 -12.8095 -11.1396 SMD 2945900 -16.4017 -2.94697 -23.4133 0 0 -231.961 PRESSURE: 2945900 -11905.4 -75.4413 136.157 -75.4413 -11773.5 -211.225 138.487 -235.117 -13057.9 GPRESSURE: 2945900 285.319 -81.1716 -168.505 -96.2914 467.385 -33.2999 60.3023 -108.588 -932.115 PRESSAVG: 2945900 677.128 -45.778 96.5335 -45.778 401.717 201.209 103.674 180.188 -1014.63 GPRESSAVG: 2945900 671.853 -51.5531 104.749 -45.5819 406.267 212.277 109.82 164.956 -1014.47 ENERGY: 2945900 6454.4851 12348.6210 4982.7651 261.1580 -113369.8757 1179.4263 1.9741 0.0000 35200.1699 -52941.2761 308.4020 -88141.4461 -52752.3288 309.3770 -12245.6011 -59.8036 456893.0271 21.4056 21.2156 SMD 2946000 -16.3872 -3.07371 -23.3734 0 0 -246.177 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2946000 -11556.4 -132.538 267.813 -132.538 -12247.7 292.232 271.881 269.874 -13303.5 GPRESSURE: 2946000 742.665 30.9772 -19.1846 -82.9543 167.799 347.872 30.4532 247.453 -1276.74 PRESSAVG: 2946000 735.83 6.52758 44.8402 6.52758 426.253 67.7071 46.1661 44.2613 -1060.79 GPRESSAVG: 2946000 735.67 25.003 40.5834 14.2203 420.259 65.3651 47.2357 53.0641 -1059.23 TIMING: 2946000 CPU: 38695.5, 0.0229012/step Wall: 38695.5, 0.0229012/step, 27.4369 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2946000 6393.0759 12175.7575 4997.1394 248.2319 -113544.6588 1353.2372 2.5324 0.0000 35429.3742 -52945.3103 310.4101 -88374.6845 -52751.7579 309.6533 -12369.1875 -122.0921 456343.5002 33.7639 32.2338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2946000 WRITING COORDINATES TO DCD FILE AT STEP 2946000 WRITING COORDINATES TO RESTART FILE AT STEP 2946000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2946000 FINISHED WRITING RESTART VELOCITIES SMD 2946100 -16.7693 -3.24082 -23.5404 0 0 -188.496 PRESSURE: 2946100 -11308.6 31.7465 5.08473 31.7465 -11890.5 31.5228 13.2431 13.3938 -12776.7 GPRESSURE: 2946100 1055.57 32.7025 -190.899 -53.6799 546.368 -22.9163 24.4623 133.208 -562.127 PRESSAVG: 2946100 739.124 -62.0101 143.333 -62.0101 401.175 138.289 150.531 119.304 -1129.48 GPRESSAVG: 2946100 740.682 -61.1699 149.43 -69.8834 401.219 137.353 149.57 115.238 -1134.21 ENERGY: 2946100 6346.7127 12333.7958 5007.6212 267.3871 -113472.8672 1423.5345 2.7919 0.0000 35080.9268 -53010.0973 307.3573 -88091.0241 -52826.0053 309.3217 -11991.9250 346.6047 455632.6785 3.6051 2.5635 SMD 2946200 -16.6497 -3.02594 -23.913 0 0 -59.3942 PRESSURE: 2946200 -11074.6 -419.415 187.433 -419.415 -11732.3 78.5771 212.63 44.8395 -12821.7 GPRESSURE: 2946200 1273.93 -143.069 -25.1574 -286.133 653.534 245.191 114.275 168.56 -959.839 PRESSAVG: 2946200 768.731 -142.084 72.3949 -142.084 384.119 35.4551 97.9048 1.04806 -1162.68 GPRESSAVG: 2946200 774.443 -146.504 58.4391 -127.592 383.575 29.6591 108.348 9.2895 -1160.89 ENERGY: 2946200 6449.9819 12192.3937 4970.6096 235.5749 -113270.2081 1198.0908 3.4572 0.0000 35217.6625 -53002.4374 308.5553 -88220.0999 -52821.3266 309.1818 -11876.1931 322.5417 456226.5612 -3.2756 -0.9575 SMD 2946300 -16.4263 -2.995 -23.9752 0 0 -38.1448 PRESSURE: 2946300 -11608.7 -160.99 200.004 -160.99 -11888.8 270.507 220.624 248.031 -13443.9 GPRESSURE: 2946300 458.642 66.8907 96.8425 -148.602 271.081 313.262 179.992 351.564 -1622.53 PRESSAVG: 2946300 684.765 -70.4301 72.8455 -70.4301 497.141 149.189 100.552 113.6 -1117.91 GPRESSAVG: 2946300 682.831 -74.163 75.9229 -70.7378 499.017 156.348 87.7144 103.568 -1123.33 ENERGY: 2946300 6448.8312 12212.9519 5044.0185 248.4848 -113214.5623 1174.9453 4.7980 0.0000 35049.7322 -53030.8004 307.0840 -88080.5326 -52845.3045 309.2555 -12313.7815 -297.6025 457701.7177 21.3326 19.5075 SMD 2946400 -16.4304 -2.82296 -24.1017 0 -0 5.44534 PRESSURE: 2946400 -11744.9 -85.2864 59.9808 -85.2864 -11845.1 42.3032 88.5775 -1.03117 -13513.3 GPRESSURE: 2946400 540.379 -84.7245 28.0255 91.6067 488.66 24.6898 99.9475 38.8295 -1123.64 PRESSAVG: 2946400 783.975 31.1735 -31.1627 31.1735 480.087 82.9448 -6.63371 48.879 -1271.94 GPRESSAVG: 2946400 779.617 32.6088 -18.0736 21.8844 478.227 85.8052 3.15313 46.6841 -1260.21 ENERGY: 2946400 6451.7933 12286.6186 5022.2389 248.6226 -113568.7824 1299.0855 3.4836 0.0000 35115.6507 -53141.2892 307.6615 -88256.9399 -52958.1656 308.5181 -12367.7572 -31.5341 457567.0371 -2.6269 -0.7899 SMD 2946500 -16.3212 -3.14831 -23.8069 0 0 -97.3047 PRESSURE: 2946500 -11797.7 57.0234 -9.91508 57.0234 -12505 285.55 -4.11697 265.63 -13507.9 GPRESSURE: 2946500 609.564 109.264 -100.266 233.275 -68.195 173.709 -60.2414 246.56 -1246.4 PRESSAVG: 2946500 829.147 4.77078 84.2517 4.77078 453.562 58.9675 93.8656 37.0458 -1258.33 GPRESSAVG: 2946500 821.968 -0.567592 79.5386 9.01384 458.159 55.3976 88.4856 47.2934 -1255.96 ENERGY: 2946500 6467.0488 12225.7578 4995.1437 266.5256 -113473.1357 1250.1269 3.7075 0.0000 35032.3455 -53232.4799 306.9316 -88264.8254 -53051.0778 307.9812 -12603.5440 -235.0086 457180.8899 8.1258 8.0570 SMD 2946600 -16.1093 -3.15933 -24.2826 0 -0 67.6044 PRESSURE: 2946600 -11614.8 11.4341 93.0198 11.4341 -11598.7 310.982 91.6479 288.303 -13123.2 GPRESSURE: 2946600 1021.9 135.241 -36.8728 116.013 759.849 247.519 196.157 219.143 -1022.52 PRESSAVG: 2946600 625.728 37.3862 68.6849 37.3862 509.589 97.5125 70.1332 73.7767 -1157.44 GPRESSAVG: 2946600 630.726 53.3376 74.4888 26.7626 496.798 106.843 63.8506 66.2853 -1157.47 ENERGY: 2946600 6432.0075 12308.6384 5018.6448 254.3531 -113554.3371 1322.2305 4.9689 0.0000 35010.8486 -53202.6453 306.7433 -88213.4939 -53019.5344 308.2334 -12112.2154 253.0772 455758.5721 -7.3756 -9.9831 SMD 2946700 -16.5195 -2.97404 -24.1207 0 -0 11.0164 PRESSURE: 2946700 -12157.2 -114.214 98.4217 -114.214 -12090.6 -164.58 104.948 -190.171 -13825.8 GPRESSURE: 2946700 231.017 66.4886 104.017 80.6497 98.7669 -70.313 39.4468 -131.642 -1579.81 PRESSAVG: 2946700 660.552 -34.1569 38.3132 -34.1569 506.265 97.7405 41.2748 70.3857 -1151.75 GPRESSAVG: 2946700 664.752 -45.7453 34.5707 -25.4996 512.065 100.205 54.1109 79.8596 -1156.23 ENERGY: 2946700 6417.8385 12149.9730 4955.5674 257.4862 -113128.9562 1039.4178 3.4294 0.0000 35168.0080 -53137.2360 308.1202 -88305.2440 -52956.7316 308.1980 -12691.2182 -416.6756 456950.0342 5.0214 6.8627 SMD 2946800 -15.9376 -3.15479 -23.8199 0 0 -93.8308 PRESSURE: 2946800 -11323 -412.599 167.782 -412.599 -11143.7 -383.987 173.175 -412.317 -13037.4 GPRESSURE: 2946800 744.012 -62.4185 -59.8863 -262.436 840.385 -238.065 131.316 -191.256 -882.101 PRESSAVG: 2946800 683.518 -80.4873 108.578 -80.4873 471.24 -11.6533 115.468 -37.0974 -1141.02 GPRESSAVG: 2946800 678.243 -82.8613 114.541 -75.7966 472.081 -11.07 111.417 -55.6086 -1142.54 ENERGY: 2946800 6332.0834 12246.4215 5009.0009 259.3799 -113304.0998 1232.4015 1.9388 0.0000 35128.1768 -53094.6971 307.7712 -88222.8738 -52918.0497 308.4842 -11834.7002 234.0988 456655.8598 4.5795 2.5937 SMD 2946900 -15.9917 -3.0315 -23.652 0 0 -152.523 PRESSURE: 2946900 -11357.1 -37.5103 161.432 -37.5103 -11654 -30.0669 160.223 -60.4911 -13285.5 GPRESSURE: 2946900 748.017 -22.8568 143.058 -185.129 542.17 157.53 -17.4419 117.881 -1256.39 PRESSAVG: 2946900 798.89 -93.3256 8.69068 -93.3256 562.475 44.9629 10.8053 14.5399 -1277.57 GPRESSAVG: 2946900 797.896 -95.1747 6.5055 -99.5656 558.539 34.8294 5.26224 27.8403 -1285.41 ENERGY: 2946900 6315.7742 12135.8448 4980.7874 267.8030 -113444.7711 1233.0446 2.9956 0.0000 35458.3681 -53050.1535 310.6642 -88508.5216 -52858.1124 308.7473 -12098.8514 11.2652 456745.2011 27.9322 23.6756 SMD 2947000 -15.9953 -2.84241 -23.8819 0 0 -72.9994 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2947000 -11128.4 -396.905 315.9 -396.905 -11166.4 -183.656 324.537 -202.589 -13376.8 GPRESSURE: 2947000 949.831 -239.533 306.065 -326.562 916.028 171.621 199.054 -98.5532 -1161.43 PRESSAVG: 2947000 764.057 -95.5242 121.691 -95.5242 441.61 93.7977 126.566 71.728 -1267.15 GPRESSAVG: 2947000 767.224 -98.0183 115.804 -85.5066 442.45 92.5677 127.152 72.7507 -1261.27 TIMING: 2947000 CPU: 38718.5, 0.0229293/step Wall: 38718.5, 0.0229293/step, 27.4642 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2947000 6498.9908 12275.1211 5005.2195 249.4404 -113478.7918 1394.7260 2.2825 0.0000 35053.3824 -52999.6291 307.1159 -88053.0115 -52815.4514 308.9813 -11890.5022 234.8089 455623.1243 -20.4938 -17.1984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2947000 WRITING COORDINATES TO DCD FILE AT STEP 2947000 WRITING COORDINATES TO RESTART FILE AT STEP 2947000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2947000 FINISHED WRITING RESTART VELOCITIES SMD 2947100 -16.08 -2.72236 -23.8835 0 0 -72.7965 PRESSURE: 2947100 -10992.1 -389.838 -79.1066 -389.838 -11312 -537.918 -69.8404 -559.827 -13244.6 GPRESSURE: 2947100 918.695 -213.197 226.749 -157.168 721.804 -295.195 116.866 -273.268 -1022.67 PRESSAVG: 2947100 792.045 -132.429 75.2449 -132.429 572.925 50.9274 85.044 33.0862 -1369.24 GPRESSAVG: 2947100 790.839 -123.25 72.056 -141.085 578.155 55.0077 92.2202 30.3464 -1377.32 ENERGY: 2947100 6423.8129 12191.7296 4988.6954 229.0263 -113409.6064 1289.5035 1.8076 0.0000 35298.4642 -52986.5667 309.2632 -88285.0310 -52798.9175 309.7949 -11849.5744 205.9428 456849.8419 -1.4228 -2.7736 SMD 2947200 -16.0946 -2.71239 -23.9956 0 0 -34.188 PRESSURE: 2947200 -11180.5 -312.977 -48.6408 -312.977 -12202.5 -22.1247 -40.7037 -38.5312 -13794.9 GPRESSURE: 2947200 577.868 -217.828 14.0289 -215.885 100.524 47.1105 -100.315 -81.5177 -1509.12 PRESSAVG: 2947200 750.274 -126.755 106.098 -126.755 481.443 -20.0287 115.547 -37.1239 -1248.03 GPRESSAVG: 2947200 755.648 -121.506 110.489 -130.439 481.402 -19.9405 101.365 -40.0791 -1244.25 ENERGY: 2947200 6375.0310 12259.3833 4991.0151 267.6828 -113485.7235 1364.7074 1.0223 0.0000 35200.1664 -53026.7152 308.4020 -88226.8816 -52838.8349 308.9637 -12392.6402 -276.9091 457146.0301 -5.4381 -2.4005 LDB: ============= START OF LOAD BALANCING ============== 38730.7 LDB: ============== END OF LOAD BALANCING =============== 38730.7 SMD 2947300 -16.3331 -3.23721 -23.8851 0 0 -72.9051 PRESSURE: 2947300 -11110.2 155.353 255.559 155.353 -11692.1 97.5953 263.506 85.3563 -13711.5 GPRESSURE: 2947300 860.631 -36.617 175.149 82.1834 492.469 76.7369 58.4929 30.5516 -1210.67 PRESSAVG: 2947300 759.569 -121.974 70.9386 -121.974 463.946 31.4095 81.045 15.4183 -1187.81 GPRESSAVG: 2947300 752.815 -137.462 61.6412 -118.987 472.018 29.9154 93.3338 13.7193 -1184.61 ENERGY: 2947300 6309.7838 12300.9546 5060.2809 235.2011 -113417.3878 1207.2855 0.8886 0.0000 35294.1695 -53008.8238 309.2256 -88302.9933 -52816.2603 309.3102 -12171.2670 47.4770 457190.1795 11.9013 13.4074 LDB: ============= START OF LOAD BALANCING ============== 38733 LDB: TIME 38733 LOAD: AVG 1.51638 MAX 1.55711 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2314 LDB: TIME 38733 LOAD: AVG 1.51638 MAX 1.55711 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2314 LDB: ============== END OF LOAD BALANCING =============== 38733 SMD 2947400 -16.1305 -3.79367 -23.7713 0 0 -112.791 PRESSURE: 2947400 -11879.7 52.5911 262.108 52.5911 -11948.1 570.616 266.421 566.722 -13693.1 GPRESSURE: 2947400 337.1 88.4886 -118.541 -40.8817 37.3792 348.938 124.273 254.208 -1622.44 PRESSAVG: 2947400 836.411 -49.1058 49.3849 -49.1058 388.201 150.137 54.9619 140.775 -1268.63 GPRESSAVG: 2947400 834.247 -30.1281 58.5017 -52.8943 386.151 154.045 36.9135 140.295 -1271.5 ENERGY: 2947400 6301.9207 12385.6322 5004.2992 235.9222 -112983.3545 835.5199 0.4705 0.0000 35179.0631 -53040.5267 308.2171 -88219.5898 -52850.6469 308.7934 -12506.9765 -415.9856 457912.8234 -14.6733 -17.0330 SMD 2947500 -16.2688 -4.4731 -23.7379 0 0 -124.761 PRESSURE: 2947500 -11317.4 -139.001 -50.4257 -139.001 -11917.3 -94.9099 -47.7238 -99.7845 -13185.9 GPRESSURE: 2947500 765.529 -294.111 -133.856 -168.928 495.832 -16.8351 -42.2043 4.96381 -1141.52 PRESSAVG: 2947500 721.897 -92.8766 -14.9517 -92.8766 375.942 43.2565 -11.7463 38.535 -1049.35 GPRESSAVG: 2947500 726.474 -111.192 -25.8256 -77.9572 368.464 30.1961 9.85044 40.0553 -1047.93 ENERGY: 2947500 6406.3074 12333.8599 5027.3468 252.1801 -113410.7757 1261.5295 1.0748 0.0000 35037.4449 -53091.0323 306.9763 -88128.4772 -52911.0350 308.2945 -12140.2269 39.9459 456550.6888 16.1642 15.6678 SMD 2947600 -16.4907 -4.45777 -24.0767 0 0 -7.41261 PRESSURE: 2947600 -11692.9 85.2216 -28.8232 85.2216 -12618.5 -40.2511 -24.8588 -54.1012 -13687.8 GPRESSURE: 2947600 583.527 218.872 104.12 -24.0055 -181.253 94.6971 -3.08711 32.3256 -1563.91 PRESSAVG: 2947600 829.605 -66.3666 104.14 -66.3666 423.755 67.7228 107.73 56.3774 -1243.45 GPRESSAVG: 2947600 832.953 -63.7838 114.961 -73.8404 427.292 82.6119 99.074 60.3491 -1243.95 ENERGY: 2947600 6337.2910 12330.5432 5031.5397 265.7751 -113072.3467 935.2630 1.9024 0.0000 35032.9007 -53137.1316 306.9365 -88170.0323 -52954.1552 309.0914 -12666.4169 -387.2106 458100.7862 3.3035 5.4301 SMD 2947700 -16.2669 -4.31322 -23.7581 0 0 -118.433 PRESSURE: 2947700 -12023.6 -279.958 49.9445 -279.958 -11757.5 136.113 60.3519 125.689 -13530.7 GPRESSURE: 2947700 152.972 -111.573 241.654 -140.209 489.417 211.151 150.829 183.321 -1357.02 PRESSAVG: 2947700 718.053 -31.752 184.977 -31.752 412.894 107.992 192.63 96.4676 -1112.3 GPRESSAVG: 2947700 719.052 -29.3091 182.477 -37.1362 409.054 108.998 191.268 89.1381 -1119.29 ENERGY: 2947700 6392.5261 12236.1354 5010.1972 237.0173 -113227.7949 1110.3253 1.5593 0.0000 35157.8531 -53082.1812 308.0312 -88240.0343 -52898.4396 308.1744 -12437.2432 -238.2119 457987.0355 6.2172 2.9397 SMD 2947800 -16.568 -3.95569 -23.4634 0 0 -221.159 PRESSURE: 2947800 -10878.7 61.1547 29.5001 61.1547 -11668.4 -383.801 46.5968 -392.754 -13298.6 GPRESSURE: 2947800 880.412 66.8634 151.731 169.585 619.905 -304.357 -9.13217 -181.991 -1205.84 PRESSAVG: 2947800 743.28 40.0638 66.9192 40.0638 406.527 94.7584 79.2186 85.3081 -1262.02 GPRESSAVG: 2947800 738.315 47.8622 66.3551 40.0783 404.113 84.5161 83.4045 86.7389 -1256.3 ENERGY: 2947800 6268.8397 12271.9808 4977.0273 253.8991 -113446.4654 1253.9419 2.7119 0.0000 35395.7511 -53022.3136 310.1156 -88418.0647 -52834.3510 308.9212 -11948.5710 98.1602 458699.4237 -37.4047 -37.9588 SMD 2947900 -16.4412 -3.71318 -24.0448 0 0 -19.5385 PRESSURE: 2947900 -11071.9 192.459 279.645 192.459 -11522.8 106.522 287.756 95.6359 -12917.5 GPRESSURE: 2947900 1083.2 -22.2806 320.722 32.4742 641.814 2.23521 418.644 -16.7846 -1074.17 PRESSAVG: 2947900 759.408 16.5376 194.349 16.5376 397.881 75.8271 208.166 64.7503 -1127.42 GPRESSAVG: 2947900 759.145 6.54244 204.611 23.9865 406.084 74.0512 208.93 77.3178 -1132.52 ENERGY: 2947900 6326.7701 12269.8827 5034.6755 235.7583 -113039.0153 1161.8602 2.2515 0.0000 35020.2793 -52987.5377 306.8259 -88007.8170 -52806.0590 308.0694 -11837.4425 216.9501 458676.6514 9.9554 10.9026 SMD 2948000 -17.0443 -4.34176 -23.5483 0 0 -192.356 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2948000 -11816.4 184.568 259.681 184.568 -11271.7 -100.286 270.591 -109.853 -13541.6 GPRESSURE: 2948000 596.638 65.8738 382.785 123.659 568.799 -21.912 194.025 -116.652 -1411 PRESSAVG: 2948000 729.432 32.1058 129.355 32.1058 471.413 85.5384 138.747 75.6174 -1261.66 GPRESSAVG: 2948000 741.683 36.8983 116.441 19.5068 464.817 90.6038 132.738 63.064 -1257.84 TIMING: 2948000 CPU: 38741.4, 0.0229431/step Wall: 38741.4, 0.0229431/step, 27.4744 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2948000 6347.1239 12245.3715 4991.3945 249.0815 -113318.8469 1251.7461 2.0760 0.0000 35337.0510 -52895.0023 309.6013 -88232.0533 -52706.3470 308.6151 -12209.9090 -81.8528 458311.7206 -20.2712 -17.1126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2948000 WRITING COORDINATES TO DCD FILE AT STEP 2948000 WRITING COORDINATES TO RESTART FILE AT STEP 2948000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2948000 FINISHED WRITING RESTART VELOCITIES SMD 2948100 -17.175 -4.39975 -23.2954 0 0 -280.554 PRESSURE: 2948100 -10848.2 -124.069 153.961 -124.069 -11075.2 -149.198 170.43 -150.34 -12924.9 GPRESSURE: 2948100 1275.32 -78.5682 160.878 -73.029 968.957 24.8831 -5.76239 -45.257 -859.014 PRESSAVG: 2948100 850.32 22.6255 119.098 22.6255 528.288 -24.081 133.185 -30.8738 -1296.37 GPRESSAVG: 2948100 837.556 22.8239 124.668 27.4029 525.179 -18.5203 131.966 -30.9364 -1291.78 ENERGY: 2948100 6380.4178 12225.7687 5054.6011 248.1163 -113576.5755 1473.9754 3.1829 0.0000 35318.1584 -52872.3549 309.4357 -88190.5132 -52689.2356 310.0223 -11616.1006 461.7550 457946.6141 27.4133 23.6506 SMD 2948200 -16.8783 -3.63464 -23.694 0 0 -142.433 PRESSURE: 2948200 -11935.1 171.62 41.205 171.62 -12438 -33.4781 59.6432 -25.6462 -13510.1 GPRESSURE: 2948200 24.1337 91.9485 -101.103 -47.4207 -348.521 -34.804 -69.7286 -26.0346 -1719.3 PRESSAVG: 2948200 748.595 -31.8699 38.4459 -31.8699 367.23 26.3803 55.0265 28.4307 -1133.86 GPRESSAVG: 2948200 754.586 -44.0108 40.2192 -25.1545 370.121 14.1817 59.9187 22.4834 -1140.41 ENERGY: 2948200 6366.1691 12181.1200 5082.6428 239.4413 -112957.2497 1041.3611 4.0026 0.0000 35134.7944 -52907.7183 307.8292 -88042.5127 -52715.8158 308.9755 -12627.7415 -681.2301 458798.7184 -6.0114 -5.2332 SMD 2948300 -16.7497 -3.88474 -23.8338 0 0 -94.2231 PRESSURE: 2948300 -11564 -138.602 -27.8483 -138.602 -11603.8 -360.66 -11.4915 -355.945 -12939.7 GPRESSURE: 2948300 896.142 -107.011 -38.7765 -85.8481 786.179 -159.281 31.06 -153.082 -955.032 PRESSAVG: 2948300 625.067 31.6777 57.4943 31.6777 496.34 -6.78651 73.8195 -0.584608 -1065.82 GPRESSAVG: 2948300 625.564 40.721 48.2859 26.1795 502.95 -7.72391 72.1892 9.1888 -1060.94 ENERGY: 2948300 6387.2045 12229.8661 5080.0024 221.5411 -113502.2655 1330.6367 3.2330 0.0000 35292.8046 -52956.9769 309.2136 -88249.7815 -52775.1178 308.6968 -12035.8047 242.4295 457957.7850 18.5297 22.5245 SMD 2948400 -16.5027 -4.41433 -23.8049 0 0 -104.588 PRESSURE: 2948400 -11281.3 -247.25 -138.287 -247.25 -12296.4 84.8304 -117.752 85.2796 -13830 GPRESSURE: 2948400 827.18 -382.74 -58.3244 -176.981 -14.3045 100.484 -216.423 224.412 -1713.01 PRESSAVG: 2948400 789.809 -116.715 119.377 -116.715 468.359 87.8492 139.549 92.3672 -1199.66 GPRESSAVG: 2948400 782.018 -115.066 123.335 -107.96 462.155 99.4568 135.193 87.846 -1198.57 ENERGY: 2948400 6309.7663 12278.8873 5047.4854 243.3298 -112912.8570 1024.4747 2.3457 0.0000 35113.5918 -52892.9761 307.6435 -88006.5678 -52717.6684 309.3468 -12469.2138 -300.0448 458506.0740 19.5017 15.2014 SMD 2948500 -16.7983 -4.53694 -23.8186 0 0 -100.18 PRESSURE: 2948500 -11595.9 61.579 219.318 61.579 -11657.7 163.586 229.813 163.939 -12780 GPRESSURE: 2948500 551.361 133.443 211.746 13.6579 653.31 -61.3838 239.597 103.958 -665.426 PRESSAVG: 2948500 720.921 -18.3208 123.751 -18.3208 408.694 6.78564 139.408 9.51668 -1108.39 GPRESSAVG: 2948500 726.047 -10.4592 128.95 -26.3845 408.362 -1.45965 149.798 11.9819 -1115.07 ENERGY: 2948500 6215.4488 12211.8089 5084.2163 236.2307 -113250.5135 1363.6881 1.7409 0.0000 35294.2384 -52843.1415 309.2262 -88137.3799 -52654.8471 309.2737 -12011.2139 179.7485 457928.2167 7.0766 6.4455 SMD 2948600 -16.8655 -4.57968 -23.7865 0 0 -111.693 PRESSURE: 2948600 -11388.1 97.0031 441.26 97.0031 -11755.9 201.787 451.195 196.241 -13357 GPRESSURE: 2948600 684.445 -94.179 384.959 -60.8026 268.572 158.85 172.119 166.11 -1320.37 PRESSAVG: 2948600 780.929 -35.7217 145.948 -35.7217 467.547 99.9537 155.271 96.8853 -1161.88 GPRESSAVG: 2948600 784.908 -35.2999 142.053 -34.1401 454.771 97.4416 157.276 105.937 -1156.35 ENERGY: 2948600 6253.0779 12260.8856 5093.6737 267.2404 -113051.4210 1183.6241 0.9275 0.0000 35213.6157 -52778.3759 308.5198 -87991.9917 -52591.5003 309.2638 -12167.0130 -122.4521 457940.2038 28.8660 27.7771 SMD 2948700 -16.7624 -4.54118 -24.2453 0 -0 47.357 PRESSURE: 2948700 -11426.4 278.814 202.138 278.814 -11472.1 264.719 211.209 264.382 -13450.3 GPRESSURE: 2948700 732.972 -74.0896 62.1583 -3.81663 659.75 129.293 191.831 91.6282 -1084.1 PRESSAVG: 2948700 638.144 48.528 180.062 48.528 416.555 80.6431 189.179 77.8629 -1188.43 GPRESSAVG: 2948700 632.812 42.1613 181.059 49.8156 416.397 84.0634 170.578 79.7194 -1189.72 ENERGY: 2948700 6356.3659 12307.8606 5070.8184 255.6207 -113419.9736 1375.8132 1.6693 0.0000 35248.8730 -52802.9525 308.8287 -88051.8255 -52624.2956 308.8955 -12116.2450 102.8729 456739.7484 -44.5771 -46.8360 SMD 2948800 -16.3937 -3.98223 -23.9252 0 0 -64.2103 PRESSURE: 2948800 -11199.6 51.8407 93.5377 51.8407 -11415.6 159.134 104.321 161.434 -13138 GPRESSURE: 2948800 789.811 -96.3275 13.3023 110.933 660.728 183.276 80.1137 81.444 -1105.69 PRESSAVG: 2948800 646.523 27.5741 190.182 27.5741 392.658 101.09 200.353 103.613 -1052.65 GPRESSAVG: 2948800 640.64 35.3696 180.621 31.3875 395.719 120.077 217.626 94.3129 -1058.1 ENERGY: 2948800 6404.8531 12223.1538 5025.3337 245.8683 -113154.5845 1088.4851 1.1108 0.0000 35299.1908 -52866.5889 309.2696 -88165.7797 -52684.9775 309.4154 -11917.7360 114.9501 456108.3048 -4.4888 -7.2459 SMD 2948900 -15.9442 -3.90813 -23.8501 0 0 -90.6192 PRESSURE: 2948900 -11154.6 -64.9671 -285.691 -64.9671 -11117.9 47.1931 -278.814 43.8677 -13309.4 GPRESSURE: 2948900 803.423 -127.344 -121.233 -188.751 785.863 113.147 -135.625 231.184 -1131.05 PRESSAVG: 2948900 647.088 -6.62046 112.655 -6.62046 393.443 160.082 121.962 158.067 -1035.51 GPRESSAVG: 2948900 650.039 -3.34534 131.629 5.80855 398.906 148.264 118.226 159.489 -1032.22 ENERGY: 2948900 6275.5649 12382.8622 5046.6562 247.8865 -113100.9140 1198.2535 1.6046 0.0000 35047.1864 -52900.8998 307.0617 -87948.0862 -52716.4254 308.7312 -11860.6182 152.7451 456392.5242 1.6722 5.5737 SMD 2949000 -16.7467 -4.46111 -23.8848 0 0 -78.9317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2949000 -10646.4 -168.931 -82.4499 -168.931 -11025.3 115.573 -70.8609 110.397 -13010.5 GPRESSURE: 2949000 1670.12 84.6154 -83.167 -89.7189 1226.58 119.627 16.8972 128.079 -668.763 PRESSAVG: 2949000 600.903 -32.6194 -19.4054 -32.6194 435.286 175.736 -10.5713 170.904 -1123.19 GPRESSAVG: 2949000 610.492 -35.6683 -29.3205 -48.1214 434.768 167.106 -13.0848 165.623 -1120.4 TIMING: 2949000 CPU: 38764.4, 0.0229658/step Wall: 38764.4, 0.0229658/step, 27.4951 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2949000 6219.9628 12188.6584 5041.0731 271.1217 -113801.4467 1802.9377 2.0544 0.0000 35480.1901 -52795.4486 310.8554 -88275.6387 -52604.7645 309.5351 -11560.7518 742.6458 455071.7341 -29.0005 -25.0482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2949000 WRITING COORDINATES TO DCD FILE AT STEP 2949000 WRITING COORDINATES TO RESTART FILE AT STEP 2949000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2949000 FINISHED WRITING RESTART VELOCITIES SMD 2949100 -16.7111 -4.64979 -24.1622 0 -0 17.0898 PRESSURE: 2949100 -11693.3 -83.0395 -39.584 -83.0395 -11655.4 283.026 -37.0909 267.147 -13629.7 GPRESSURE: 2949100 170.492 147.631 -61.0033 86.5426 407.941 174.097 -210.985 295.954 -1540.92 PRESSAVG: 2949100 689.411 26.2693 -34.132 26.2693 412.365 129.451 -28.5415 119.845 -1103.6 GPRESSAVG: 2949100 683.363 17.7318 -37.904 27.1046 412.458 131.131 -24.7952 126.347 -1099.29 ENERGY: 2949100 6377.3575 12155.3227 5075.4694 253.2424 -113043.3004 1119.8631 1.2879 0.0000 35268.0102 -52792.7472 308.9964 -88060.7575 -52605.1452 309.7387 -12326.1378 -320.8283 456809.9186 -0.6065 -1.1577 SMD 2949200 -16.9138 -4.41703 -24.0321 0 0 -28.4445 PRESSURE: 2949200 -11462.8 -44.4376 -13.6128 -44.4376 -11596.1 485.63 -3.27431 467.938 -13241.5 GPRESSURE: 2949200 671.901 44.042 154.704 191.899 480.932 196.536 51.9911 111.448 -1310.81 PRESSAVG: 2949200 625.766 64.4633 34.2524 64.4633 467.1 95.3064 40.8764 78.8231 -1052.09 GPRESSAVG: 2949200 627.433 65.2676 41.0127 62.1997 468.035 96.4123 31.1967 77.593 -1057.56 ENERGY: 2949200 6356.2060 12232.4483 5049.8424 241.1317 -113044.2702 1102.9045 2.0638 0.0000 35186.6084 -52873.0651 308.2832 -88059.6735 -52688.8884 309.6248 -12100.1489 -52.6584 457579.7478 13.5922 12.6356 SMD 2949300 -16.1742 -4.59745 -23.8776 0 0 -82.4611 PRESSURE: 2949300 -11617 -18.9861 -116.402 -18.9861 -11801.9 310.876 -109.855 289.882 -12852.9 GPRESSURE: 2949300 570.875 92.623 69.6632 -70.4514 439.336 63.3312 -64.0533 -86.3282 -786.871 PRESSAVG: 2949300 732.618 52.2815 18.0584 52.2815 361.66 -21.1631 29.626 -42.7966 -1129.63 GPRESSAVG: 2949300 730.482 48.6259 20.7538 50.3879 358.15 -22.9195 33.052 -49.8131 -1128.49 ENERGY: 2949300 6278.9209 12110.9539 5123.8112 239.4427 -113415.6918 1360.3324 2.4933 0.0000 35334.5970 -52965.1405 309.5798 -88299.7374 -52776.0165 309.4617 -12090.5846 74.4467 457460.2316 -11.7854 -13.2859 SMD 2949400 -16.2091 -4.49795 -23.9408 0 0 -60.8498 PRESSURE: 2949400 -11403.3 -70.9352 -25.0449 -70.9352 -11722.2 208.872 -16.9111 184.748 -13106.3 GPRESSURE: 2949400 725.374 27.7038 -24.5224 -50.0989 420.626 175.304 156.086 140.216 -863.904 PRESSAVG: 2949400 726.093 7.35252 14.3629 7.35252 403.773 111.61 22.6184 91.3293 -1059.64 GPRESSAVG: 2949400 730.15 14.4502 10.3422 1.25221 400.464 117.735 19.5932 102.052 -1061.09 ENERGY: 2949400 6344.9574 12286.5608 5025.5325 242.7681 -113279.4567 1185.3389 2.4283 0.0000 35331.9325 -52859.9383 309.5564 -88191.8708 -52673.9332 309.4679 -12077.2363 94.0320 458031.0814 23.4084 23.1729 SMD 2949500 -16.1748 -4.67731 -24.0604 0 0 -19.6752 PRESSURE: 2949500 -11204.6 150.078 -58.5067 150.078 -11275.7 407.708 -49.1898 391.949 -13260.7 GPRESSURE: 2949500 685.345 137.725 113.826 268.557 665.696 289.81 -38.5613 247.125 -1149.41 PRESSAVG: 2949500 613.873 -84.519 64.2208 -84.519 401.17 205.623 72.9294 183.238 -1005.04 GPRESSAVG: 2949500 614.569 -93.6171 65.4535 -71.9789 397.85 207.598 69.7461 177.177 -1007.95 ENERGY: 2949500 6428.1262 12260.3797 5036.8812 242.8236 -113147.2281 1269.5655 2.0421 0.0000 35061.0935 -52846.3163 307.1835 -87907.4098 -52666.5067 309.1196 -11913.6611 67.2116 458385.2965 3.3339 1.4888 SMD 2949600 -16.5403 -5.17317 -24.0525 0 0 -22.751 PRESSURE: 2949600 -11441.7 205.721 187.715 205.721 -12224 -62.9895 195.288 -84.248 -13634 GPRESSURE: 2949600 948.348 117.59 -9.90096 148.222 266.845 -239.496 -28.643 76.1829 -1318.92 PRESSAVG: 2949600 691.865 -16.34 59.6114 -16.34 374.641 82.6453 68.4395 64.4879 -1071.66 GPRESSAVG: 2949600 685.877 -17.3525 55.2125 -20.8137 390.324 73.2761 71.1937 62.1812 -1069.12 ENERGY: 2949600 6391.2165 12215.1683 5064.5516 232.5182 -113386.1366 1225.9517 1.9592 0.0000 35431.6634 -52823.1077 310.4302 -88254.7711 -52632.4774 309.3915 -12433.2267 -34.5746 458462.1180 -1.7177 2.3603 SMD 2949700 -16.7926 -5.51383 -24.13 0 -0 3.83464 PRESSURE: 2949700 -11671.1 10.5131 80.4532 10.5131 -11571.8 428.396 80.4974 409.957 -13657.9 GPRESSURE: 2949700 516.348 8.44676 35.9617 71.7767 600.127 113.961 26.9522 254.382 -1397.63 PRESSAVG: 2949700 647.035 40.8035 -34.5856 40.8035 474.693 135.282 -31.6307 116.128 -1079.25 GPRESSAVG: 2949700 647.503 40.0123 -39.3956 41.1427 467.32 135.794 -32.5493 118.52 -1072.93 ENERGY: 2949700 6388.3470 12236.4638 5075.5614 268.4824 -113191.0320 1257.6212 3.3992 0.0000 35197.3708 -52763.7862 308.3775 -87961.1571 -52581.1177 309.8542 -12300.2466 -93.7186 457977.5191 14.1586 13.9661 SMD 2949800 -16.2767 -5.8396 -24.2648 0 -0 50.3167 PRESSURE: 2949800 -11607.8 176.675 -133.393 176.675 -11867.6 90.0889 -129.503 71.9584 -12945.4 GPRESSURE: 2949800 540.63 260.105 -53.9616 176.702 241.275 177.067 -123.377 135.259 -1073.97 PRESSAVG: 2949800 595.113 62.1702 22.4238 62.1702 404.934 209.69 23.7209 192.274 -956.979 GPRESSAVG: 2949800 591.764 62.2802 30.8801 65.862 404.545 216.948 31.9757 192.633 -962.033 ENERGY: 2949800 6498.8948 12142.4421 5022.7694 246.9491 -113131.3750 1120.8071 2.1352 0.0000 35304.1570 -52793.2203 309.3131 -88097.3773 -52612.8144 309.7809 -12140.2628 -97.3564 457563.7581 14.3557 11.4255 SMD 2949900 -15.9736 -5.7793 -24.3208 0 -0 69.3991 PRESSURE: 2949900 -11523 -316.707 -167.966 -316.707 -11374.7 403.113 -155.326 393.463 -13311.2 GPRESSURE: 2949900 722.841 -251.107 -3.92859 -66.8799 738.177 170.883 -112.038 109.858 -1418.37 PRESSAVG: 2949900 619.257 71.4344 -1.36185 71.4344 503.004 264.528 5.64537 250.963 -1141.62 GPRESSAVG: 2949900 619.319 78.5005 4.18416 64.1277 501.862 256.451 -1.15406 249.72 -1139.8 ENERGY: 2949900 6307.0671 12182.8558 5087.4977 264.1298 -113466.0499 1404.4678 2.8598 0.0000 35373.5034 -52843.6685 309.9206 -88217.1719 -52660.0659 310.2447 -12069.6532 14.2145 456546.2202 -6.4533 -6.2062 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2950000 -16.097 -5.76171 -24.0198 0 0 -35.4983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2950000 -11400.8 178.428 -122.952 178.428 -11259.4 383.768 -116.681 371.694 -13109.8 GPRESSURE: 2950000 996.24 253.658 -198.356 102.276 780.328 271.664 -95.1357 197.538 -936.291 PRESSAVG: 2950000 605.136 -10.8103 15.2162 -10.8103 514.382 176.104 25.9407 163.671 -1144.26 GPRESSAVG: 2950000 604.126 -1.86223 9.57819 -13.0379 522.311 180.649 21.7515 162.183 -1146.29 TIMING: 2950000 CPU: 38787.3, 0.0229216/step Wall: 38787.3, 0.0229216/step, 27.4359 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2950000 6340.0565 12255.4331 5030.7747 247.5683 -113370.3481 1323.3494 4.0202 0.0000 35343.5198 -52825.6261 309.6579 -88169.1460 -52642.8418 309.7161 -11923.3545 280.0922 456902.3794 -8.2462 -6.6167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2950000 WRITING COORDINATES TO DCD FILE AT STEP 2950000 WRITING COORDINATES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART VELOCITIES SMD 2950100 -16.0438 -5.60095 -23.9383 0 0 -64.1468 PRESSURE: 2950100 -11011.4 247.373 -99.5763 247.373 -11859.6 222.578 -85.8403 211.778 -13323.5 GPRESSURE: 2950100 821.169 208.22 39.6662 197.175 386.513 264.151 -54.4057 298.187 -1216.09 PRESSAVG: 2950100 664.509 -2.56981 5.81225 -2.56981 505.835 85.6042 14.7768 75.9 -1137.78 GPRESSAVG: 2950100 667.539 -7.63889 2.66372 -11.9482 499.462 95.6695 22.9689 71.8907 -1139.5 ENERGY: 2950100 6398.9327 12317.2262 5031.6281 262.1524 -113544.2139 1531.9956 2.4169 0.0000 35213.7494 -52786.1126 308.5210 -87999.8620 -52602.0328 309.5076 -12064.8423 -2.8038 457126.2842 10.8544 9.1680 SMD 2950200 -16.1078 -5.09574 -24.1946 0 -0 24.5229 PRESSURE: 2950200 -11206.1 21.9057 -67.304 21.9057 -11407.3 185.125 -54.8726 191.642 -13553.4 GPRESSURE: 2950200 691.021 -113.905 -144.864 79.2532 794.448 260.222 -126.358 396.356 -1407.52 PRESSAVG: 2950200 790.394 16.5234 28.3947 16.5234 517.992 135.96 42.3418 135.982 -1235.79 GPRESSAVG: 2950200 780.03 -3.2799 22.9456 23.5042 524.034 124.61 42.8853 152.162 -1228.17 ENERGY: 2950200 6337.7117 12216.8214 5008.5758 255.7025 -113173.0581 1303.4070 1.5108 0.0000 35359.4302 -52689.8988 309.7973 -88049.3289 -52505.8064 310.3285 -12055.6112 25.9841 458289.9846 24.1985 25.2971 SMD 2950300 -16.3671 -4.78393 -23.879 0 0 -85.4755 PRESSURE: 2950300 -10780.6 264.251 32.3675 264.251 -11199.1 9.91551 45.81 4.42274 -12991.3 GPRESSURE: 2950300 1071.48 197.897 -131.164 416.138 749.297 248.861 -60.2676 37.4593 -870.884 PRESSAVG: 2950300 598.991 45.4043 3.99687 45.4043 562.031 94.8953 15.7441 96.9647 -1130.29 GPRESSAVG: 2950300 608.347 67.2525 12.5698 52.076 560.156 98.611 14.7259 85.039 -1125.63 ENERGY: 2950300 6421.6482 12284.3218 5034.9264 235.1371 -113381.3319 1421.6913 1.9206 0.0000 35410.8115 -52570.8749 310.2475 -87981.6863 -52381.3784 310.5771 -11657.0036 316.6301 457972.8404 10.2427 14.2904 SMD 2950400 -16.0703 -4.89105 -24.1216 0 0 -1.51584 PRESSURE: 2950400 -11563.5 153.973 201.906 153.973 -11195.7 78.8417 209.911 62.8454 -13281 GPRESSURE: 2950400 880.993 179.756 68.8394 25.2088 834.558 119.847 63.6041 -19.5101 -953.312 PRESSAVG: 2950400 692.626 71.9516 88.3249 71.9516 453.191 189.999 101.103 177.312 -1162.91 GPRESSAVG: 2950400 701.024 66.7947 90.845 75.2429 454.875 180.614 102.908 175.496 -1169.57 ENERGY: 2950400 6507.2274 12202.0415 5046.7230 237.5307 -113419.0030 1448.9122 2.5801 0.0000 35452.0819 -52521.9062 310.6091 -87973.9881 -52343.3326 310.5526 -12013.4184 254.0795 457853.5001 -5.6984 -4.5553 SMD 2950500 -16.0661 -5.16177 -24.4043 0 -0 96.3247 PRESSURE: 2950500 -11598.6 61.3552 -97.6665 61.3552 -11605.8 144.94 -85.935 136.316 -13668 GPRESSURE: 2950500 592.19 59.9811 33.8052 11.2284 519.312 214.536 119.099 355.882 -1300.59 PRESSAVG: 2950500 715.239 -29.5158 11.0453 -29.5158 597.99 265.376 20.7439 251.731 -1204.13 GPRESSAVG: 2950500 706.229 -37.4128 7.86567 -40.6251 592.996 276.238 18.2163 259.255 -1202.33 ENERGY: 2950500 6385.3235 12277.9976 5071.7485 252.0846 -113045.5254 1225.4773 2.6586 0.0000 35302.3140 -52527.9214 309.2969 -87830.2355 -52344.9311 310.8871 -12290.8046 -63.0294 458173.5965 36.3673 32.2986 SMD 2950600 -16.2571 -5.35591 -24.4561 0 -0 113.976 PRESSURE: 2950600 -11206.2 -76.5906 189.846 -76.5906 -11587.8 -69.312 201.992 -83.0925 -13673.7 GPRESSURE: 2950600 797.571 108.621 198.832 55.3941 296.643 53.9407 148.989 106.554 -1425.36 PRESSAVG: 2950600 737.952 35.031 -7.09405 35.031 478.681 166.397 4.23176 158.4 -1231.67 GPRESSAVG: 2950600 736.214 36.1588 -11.4453 42.3038 481.074 167.562 4.86518 167.566 -1241.03 ENERGY: 2950600 6350.0724 12288.3811 5018.6658 242.8352 -113140.7686 1072.7525 2.2472 0.0000 35559.2255 -52606.5888 311.5478 -88165.8143 -52410.2513 310.3269 -12155.9215 -110.3828 457488.8247 -5.0122 -7.9126 SMD 2950700 -16.233 -4.91692 -24.3968 0 -0 93.0401 PRESSURE: 2950700 -11570.1 -207.897 82.9932 -207.897 -11619 256.74 98.5143 238.785 -14139.7 GPRESSURE: 2950700 641.609 -148.823 31.1702 -203.369 361.532 98.7436 115.77 37.5141 -1753.11 PRESSAVG: 2950700 806.799 -9.54112 24.189 -9.54112 454.7 154.46 37.0476 136.816 -1230.94 GPRESSAVG: 2950700 812.274 -9.46706 26.6761 -10.3036 451.238 152.837 41.6698 119.318 -1226.16 ENERGY: 2950700 6477.4546 12393.4214 4994.1905 265.7646 -113357.1973 1295.7038 2.9285 0.0000 35319.6084 -52608.1257 309.4484 -87927.7341 -52423.3124 310.6634 -12442.9362 -249.9906 457888.7692 10.1878 12.4491 SMD 2950800 -16.9354 -4.8438 -24.0715 0 0 -20.324 PRESSURE: 2950800 -10973 -13.8318 -13.1653 -13.8318 -11368.8 297.786 6.96224 278.461 -13020.8 GPRESSURE: 2950800 1148.78 47.0358 -100.77 -49.1664 675.283 292.117 60.5315 264.877 -682.502 PRESSAVG: 2950800 754.142 52.2097 146.239 52.2097 592.18 141.774 163.506 123.43 -1257.63 GPRESSAVG: 2950800 748.915 61.3992 143.72 55.8725 586.975 138.879 160.9 127.343 -1259.03 ENERGY: 2950800 6419.3642 12202.9378 5002.5370 255.8722 -113171.0026 1331.1596 3.5687 0.0000 35373.0351 -52582.5279 309.9165 -87955.5630 -52396.8980 310.9756 -11787.5067 380.5219 456837.3152 29.5642 25.6185 SMD 2950900 -16.9106 -4.7732 -24.2949 0 -0 56.9536 PRESSURE: 2950900 -11112.9 -96.4187 452.854 -96.4187 -11649.1 -5.62024 467.618 -30.0482 -13469.1 GPRESSURE: 2950900 694.731 -90.4908 371.373 -93.2422 116.196 -16.6116 138.363 -117.338 -1295.45 PRESSAVG: 2950900 716.778 39.0497 21.5002 39.0497 484.807 149.099 40.2338 129.311 -1320.77 GPRESSAVG: 2950900 711.429 39.8486 19.3979 26.5932 491.654 152.454 31.5391 123.908 -1318.95 ENERGY: 2950900 6467.8033 12438.3588 5103.1975 249.7363 -113228.3685 1319.2625 4.1331 0.0000 35192.3611 -52453.5160 308.3336 -87645.8770 -52273.9899 310.8748 -12077.0567 -161.5060 457583.3394 -39.7275 -38.6220 SMD 2951000 -17.0203 -4.7136 -24.3 0 -0 58.3736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2951000 -11207 340.427 216.312 340.427 -11368.6 88.0098 224.427 60.4415 -13107.1 GPRESSURE: 2951000 834.067 189.455 267.877 184.467 635.601 22.7794 98.1018 190.536 -930.255 PRESSAVG: 2951000 694.23 -105.32 70.1998 -105.32 404.584 124.516 82.5539 99.975 -1131.38 GPRESSAVG: 2951000 706.886 -107.094 72.4419 -101.153 410.078 112.097 97.7153 98.7965 -1132.61 TIMING: 2951000 CPU: 38810.2, 0.0229173/step Wall: 38810.2, 0.0229173/step, 27.4244 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2951000 6436.3327 12295.4686 5006.2244 240.9422 -113098.5782 1302.9014 4.0446 0.0000 35348.0733 -52464.5910 309.6978 -87812.6643 -52280.9772 311.2887 -11894.2345 179.8042 457061.5989 -10.8549 -5.2162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2951000 WRITING COORDINATES TO DCD FILE AT STEP 2951000 WRITING COORDINATES TO RESTART FILE AT STEP 2951000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2951000 FINISHED WRITING RESTART VELOCITIES SMD 2951100 -16.2881 -4.747 -24.3268 0 -0 67.3252 PRESSURE: 2951100 -11332.8 124.976 239.052 124.976 -12090.1 45.9616 247.041 28.4964 -13648.2 GPRESSURE: 2951100 515.391 -96.7105 256.202 -52.9346 -148.03 262.372 154.26 85.5996 -1547.99 PRESSAVG: 2951100 668.202 71.569 152.39 71.569 437.827 107.823 157.85 84.6546 -1144.94 GPRESSAVG: 2951100 661.352 72.6746 162.07 75.233 445.323 103.156 144.526 92.9672 -1141.07 ENERGY: 2951100 6462.9461 12329.6116 5012.5290 242.1002 -113079.5873 1038.9609 1.7281 0.0000 35503.9224 -52487.7889 311.0633 -87991.7113 -52294.3293 311.1495 -12357.0488 -393.5425 457106.5079 -12.9713 -11.4657 SMD 2951200 -15.965 -4.79916 -24.2986 0 -0 57.1684 PRESSURE: 2951200 -11437.9 36.7114 218.939 36.7114 -11861.3 138.067 229.764 117.072 -13105 GPRESSURE: 2951200 667.824 -16.7965 380.422 -9.9192 323.836 152.643 315.002 188.94 -939.106 PRESSAVG: 2951200 632.005 -3.29629 172.29 -3.29629 366.541 21.6789 183.146 2.86624 -941.289 GPRESSAVG: 2951200 626.386 -12.9082 159.516 3.4695 362.293 27.8444 190.402 -5.77765 -945.49 ENERGY: 2951200 6351.6942 12199.2905 5039.5680 260.4896 -112954.8954 1049.3883 2.3983 0.0000 35526.2841 -52525.7826 311.2592 -88052.0666 -52336.1750 311.4674 -12134.7171 17.5182 456688.3012 19.0855 14.3962 LDB: ============= START OF LOAD BALANCING ============== 38822.4 LDB: ============== END OF LOAD BALANCING =============== 38822.4 SMD 2951300 -16.1738 -4.44649 -24.3866 0 -0 87.4218 PRESSURE: 2951300 -10840.5 158.997 149.294 158.997 -11750.9 230.975 154.749 207.156 -12656.4 GPRESSURE: 2951300 1236.76 66.68 206.951 60.7437 679.246 116.857 373.917 113.615 -621.281 PRESSAVG: 2951300 597.24 -54.1884 169.388 -54.1884 368.769 97.2575 177.047 76.614 -1078.29 GPRESSAVG: 2951300 606.414 -40.3748 187.797 -66.7714 366.153 92.7152 170.146 85.1741 -1079.42 ENERGY: 2951300 6473.9166 12376.2766 5028.8240 242.1750 -113433.1720 1345.4147 1.4214 0.0000 35385.6189 -52579.5248 310.0268 -87965.1437 -52391.8290 311.7139 -11749.2553 431.5762 455512.0227 -37.4279 -35.6159 LDB: ============= START OF LOAD BALANCING ============== 38824.7 LDB: TIME 38824.7 LOAD: AVG 1.5087 MAX 1.5515 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22811 LDB: TIME 38824.7 LOAD: AVG 1.5087 MAX 1.5515 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22811 LDB: ============== END OF LOAD BALANCING =============== 38824.7 SMD 2951400 -15.8167 -3.82243 -24.3044 0 -0 58.5025 PRESSURE: 2951400 -11290.3 284.031 327.99 284.031 -11979.3 286.904 331.847 268.863 -12739.4 GPRESSURE: 2951400 1106.86 92.6518 300.468 13.2786 545.485 249.073 271.418 115.984 -667.159 PRESSAVG: 2951400 747.977 -126.367 89.2546 -126.367 405.98 129.684 96.1163 108.859 -1153.41 GPRESSAVG: 2951400 749.158 -131.633 75.9412 -125.128 397.467 138.201 101.245 100.662 -1152.29 ENERGY: 2951400 6350.4430 12240.3415 4999.7175 241.0186 -113320.6606 1337.9462 1.2402 0.0000 35516.7343 -52633.2193 311.1755 -88149.9536 -52436.4265 311.0267 -12003.0198 328.3941 455445.8239 0.1828 -1.8889 SMD 2951500 -15.9973 -3.50349 -24.4526 0 -0 109.638 PRESSURE: 2951500 -11765.3 -62.2415 20.322 -62.2415 -12166.2 199.638 23.8028 174.685 -13474.9 GPRESSURE: 2951500 435.289 -138.137 37.9349 -25.7047 34.5171 75.5954 30.6247 -56.1391 -1465.94 PRESSAVG: 2951500 779.165 -21.2558 172.558 -21.2558 356.63 232.844 176.78 212.456 -1090.91 GPRESSAVG: 2951500 768.828 -32.35 171.974 -7.97908 359.703 225.482 177.751 220.061 -1092.77 ENERGY: 2951500 6393.2917 12314.6333 5012.3190 254.9867 -113033.7348 1077.5344 1.7405 0.0000 35365.9754 -52613.2537 309.8547 -87979.2292 -52425.9822 310.5731 -12468.7740 -332.0456 456051.0530 14.9611 11.9198 SMD 2951600 -16.1506 -3.70725 -24.4518 0 -0 109.023 PRESSURE: 2951600 -11120.8 -23.6066 -69.4629 -23.6066 -11449.2 324.678 -63.3512 302.602 -12984 GPRESSURE: 2951600 898.263 -184.601 44.1879 -161.377 607.459 153.82 -84.3389 137.857 -795.923 PRESSAVG: 2951600 750.273 -18.9015 46.2264 -18.9015 392.872 263.9 50.281 243.136 -1048.65 GPRESSAVG: 2951600 755.348 -19.2488 42.9682 -23.9201 393.094 268.826 48.6126 245.925 -1039.39 ENERGY: 2951600 6511.6441 12280.7544 4997.0164 249.3434 -113544.8944 1445.4990 2.1944 0.0000 35495.6525 -52562.7903 310.9908 -88058.4429 -52378.1811 310.4290 -11851.3208 236.6001 456005.9591 31.4998 36.3499 SMD 2951700 -16.6736 -3.8377 -24.065 0 0 -25.7042 PRESSURE: 2951700 -11313.2 235.038 -204.425 235.038 -11590.1 416.056 -197.975 386.582 -13664.2 GPRESSURE: 2951700 607.734 33.4722 -71.5893 123.787 406.96 318.28 -137.127 -11.9948 -1486.99 PRESSAVG: 2951700 665.219 68.0115 132.964 68.0115 409.135 230.623 135.722 207.3 -1132.39 GPRESSAVG: 2951700 673.092 83.6752 131.189 62.1098 408.79 232.729 131.633 201.814 -1132.84 ENERGY: 2951700 6413.2206 12356.7600 5087.6090 245.3864 -113142.7227 1169.4962 2.5784 0.0000 35252.1864 -52615.4855 308.8577 -87867.6719 -52424.5592 310.8425 -12189.1742 -157.4310 456217.8279 -19.3449 -16.9850 SMD 2951800 -16.5708 -3.34877 -23.991 0 0 -51.7656 PRESSURE: 2951800 -11776.2 -217.968 -57.7217 -217.968 -11772.2 330.316 -49.3253 304.728 -13363.1 GPRESSURE: 2951800 424.624 -319.599 -131.622 75.5206 488.375 172.572 -107.322 155.713 -1106.96 PRESSAVG: 2951800 657.252 55.8329 82.9031 55.8329 441.356 110.295 89.9344 82.1673 -1120.08 GPRESSAVG: 2951800 651.104 56.2458 86.8815 63.6943 445.85 108.61 90.5776 81.0133 -1121.5 ENERGY: 2951800 6363.1230 12416.7470 5008.7655 249.6413 -113276.7690 1141.5695 2.1033 0.0000 35461.0993 -52633.7202 310.6881 -88094.8195 -52441.2914 310.5859 -12303.8641 -64.6519 455798.8314 -7.1585 -8.1832 SMD 2951900 -16.0148 -3.5507 -23.9124 0 0 -79.4049 PRESSURE: 2951900 -11556.3 -99.0314 94.5703 -99.0314 -11935.4 -0.138444 102.237 -14.2366 -13317.3 GPRESSURE: 2951900 699.268 131.312 7.75908 -35.1805 355.432 -233.615 -44.9199 -86.9004 -759.888 PRESSAVG: 2951900 779.573 37.1938 11.6468 37.1938 337.1 72.3454 18.5214 51.8764 -1083.76 GPRESSAVG: 2951900 776.834 37.3382 14.8604 35.0096 336.196 78.7489 18.7621 46.8039 -1084.99 ENERGY: 2951900 6504.4354 12298.2484 5013.9360 253.0565 -113455.4995 1242.8152 2.6123 0.0000 35502.9313 -52637.4643 311.0546 -88140.3956 -52449.9264 311.1267 -12269.6849 98.2710 455650.6177 10.9694 9.3452 SMD 2952000 -15.5056 -3.63531 -24.1595 0 -0 6.08837 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2952000 -12094.7 226.449 436.394 226.449 -11683 -58.6358 446.287 -75.4577 -13170.7 GPRESSURE: 2952000 223.244 289.447 146.016 305.809 553.716 -190.276 279.121 -111.871 -945.421 PRESSAVG: 2952000 756.644 101.839 114.63 101.839 461.338 120.545 123.133 103.233 -1159.76 GPRESSAVG: 2952000 758.203 99.0897 117.934 90.9341 457.589 123.305 117.41 110.526 -1162.9 TIMING: 2952000 CPU: 38833.1, 0.022931/step Wall: 38833.1, 0.022931/step, 27.4343 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2952000 6504.4343 12260.8862 5057.4645 239.6631 -113197.7875 1137.9496 2.3414 0.0000 35428.4963 -52566.5521 310.4025 -87995.0484 -52378.1409 310.4013 -12316.1662 -56.1536 456755.4819 19.4068 17.6319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2952000 WRITING COORDINATES TO DCD FILE AT STEP 2952000 WRITING COORDINATES TO RESTART FILE AT STEP 2952000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2952000 FINISHED WRITING RESTART VELOCITIES SMD 2952100 -15.7782 -3.09376 -24.0599 0 0 -28.872 PRESSURE: 2952100 -12100.6 -186.363 81.44 -186.363 -11642.2 190.487 93.8504 172.088 -13414.9 GPRESSURE: 2952100 473.709 -74.4402 249.491 -57.0879 555.968 125.212 18.5342 42.8031 -1188.89 PRESSAVG: 2952100 743.038 24.1922 98.7179 24.1922 512.428 147.157 108.469 133.101 -1234.03 GPRESSAVG: 2952100 741.739 19.9794 97.7138 26.7835 512.01 135.745 115.904 134.073 -1234.57 ENERGY: 2952100 6538.6708 12208.8957 5041.8937 231.9931 -113166.7232 1186.8009 2.7844 0.0000 35447.2865 -52508.3980 310.5671 -87955.6845 -52317.6855 311.5003 -12385.8999 -53.0710 456717.2128 7.1455 6.3912 SMD 2952200 -15.919 -3.06732 -24.2844 0 -0 48.774 PRESSURE: 2952200 -11345.4 -177.654 31.3737 -177.654 -11742.2 286.152 48.4533 275.171 -13271.5 GPRESSURE: 2952200 729.324 15.5056 211.987 142.589 379.713 170.842 153.444 326.022 -1262.33 PRESSAVG: 2952200 792.768 102.93 93.2298 102.93 489.577 202.818 107.489 187.287 -1194.16 GPRESSAVG: 2952200 783.067 98.1436 84.5242 109.717 493.738 209.905 112.168 181.225 -1186.71 ENERGY: 2952200 6602.1781 12252.6529 5013.6350 254.0388 -113153.8816 1104.8115 3.3052 0.0000 35390.0458 -52533.2141 310.0656 -87923.2600 -52344.8496 311.2455 -12119.6998 -51.0976 455949.0380 29.3944 30.0316 SMD 2952300 -16.6734 -3.51217 -24.4289 0 -0 98.6272 PRESSURE: 2952300 -11214.6 -100.232 71.6315 -100.232 -12476.8 487.568 84.2261 473.606 -13090.1 GPRESSURE: 2952300 706.657 -138.152 192.868 11.4729 2.91131 227.319 -81.8061 352.448 -1137.98 PRESSAVG: 2952300 748.628 64.4708 51.7809 64.4708 315.076 127.286 65.4865 111.373 -1064.08 GPRESSAVG: 2952300 758.382 74.6278 48.7398 60.1818 311.93 115.413 61.4175 121.129 -1071.01 ENERGY: 2952300 6523.5894 12273.7682 4967.0174 251.3133 -113101.3437 1086.7449 3.7750 0.0000 35574.6758 -52420.4597 311.6832 -87995.1354 -52231.7754 311.8282 -12260.5155 -142.8024 455386.0184 -0.1259 -0.2326 SMD 2952400 -17.015 -3.67217 -24.4099 0 -0 91.6658 PRESSURE: 2952400 -10839.5 -179.034 -25.8558 -179.034 -11628.6 629.117 -15.0401 606.647 -13205.6 GPRESSURE: 2952400 1062.4 -297.397 4.29951 -56.0175 675.24 514.829 98.81 360.635 -1309.74 PRESSAVG: 2952400 941.827 -61.9713 -2.92648 -61.9713 314.427 192.961 4.59442 180.493 -1291.8 GPRESSAVG: 2952400 951.176 -65.2803 18.2036 -61.7283 312.69 199.436 0.783914 180.07 -1288.68 ENERGY: 2952400 6501.0261 12277.6556 5076.3532 226.5484 -112982.8669 1084.5847 2.2927 0.0000 35330.5079 -52483.8983 309.5439 -87814.4062 -52296.7891 311.3365 -11891.2419 142.6330 454497.0545 -11.8502 -8.2703 SMD 2952500 -16.8162 -3.72573 -23.9939 0 0 -53.175 PRESSURE: 2952500 -11257.8 -120.153 83.3659 -120.153 -12430.2 365.104 83.0409 352.265 -13444.1 GPRESSURE: 2952500 668.349 -2.61673 -67.891 -32.6886 7.38408 258.692 31.3835 221.969 -1345.07 PRESSAVG: 2952500 878.773 58.543 19.3625 58.543 356.825 181.42 26.0692 161.078 -1199.32 GPRESSAVG: 2952500 873.066 60.6182 2.22147 51.6779 363.743 193.308 31.1649 156.273 -1193.26 ENERGY: 2952500 6471.9831 12321.9349 5039.7587 260.0826 -113129.2744 1080.6929 2.9509 0.0000 35476.6932 -52475.1780 310.8247 -87951.8712 -52290.7280 311.7547 -12377.3518 -223.1120 455042.4591 12.0935 14.5153 SMD 2952600 -16.3123 -3.62121 -24.0176 0 0 -45.3143 PRESSURE: 2952600 -10529.5 323.435 272.251 323.435 -11071.3 351.605 272.818 341.69 -12915 GPRESSURE: 2952600 1497.5 160.635 215.614 114.705 877.274 171.89 2.62849 204.747 -760.716 PRESSAVG: 2952600 776.609 13.6462 12.8167 13.6462 250.283 210.607 13.224 199.605 -1126.59 GPRESSAVG: 2952600 773.88 17.0444 1.0957 23.8036 245.967 206.801 17.772 190.827 -1124.48 ENERGY: 2952600 6372.7970 12406.4801 5076.5322 255.7291 -113293.3112 1370.7868 3.7893 0.0000 35315.7522 -52491.4444 309.4147 -87807.1966 -52305.9828 310.9419 -11505.2802 538.0199 455113.0417 -33.2323 -34.8760 SMD 2952700 -15.8695 -3.65804 -24.0797 0 0 -24.0691 PRESSURE: 2952700 -11532.2 8.57559 3.22305 8.57559 -12141.5 209.747 6.65378 208.563 -13122.6 GPRESSURE: 2952700 692.268 -44.0199 -155.118 105.408 193.536 301.209 -126.638 197.657 -941.322 PRESSAVG: 2952700 895.151 15.0667 86.2321 15.0667 288.81 163.26 85.461 157.499 -1127.31 GPRESSAVG: 2952700 897.587 14.8729 89.3169 4.76688 298.086 171.964 68.7496 166.406 -1138.56 ENERGY: 2952700 6489.8816 12183.9333 5014.4920 251.4869 -113202.6056 1213.8378 2.4990 0.0000 35478.6758 -52567.7992 310.8421 -88046.4750 -52383.0814 311.6732 -12265.4302 -18.5062 455931.0534 18.8854 19.0386 SMD 2952800 -16.0855 -3.2607 -24.4605 0 -0 107.86 PRESSURE: 2952800 -11149.5 255.567 193.079 255.567 -12168.3 336.629 192.269 330.3 -12753.3 GPRESSURE: 2952800 702.848 94.1049 154.45 255.139 251.231 81.864 190.057 384.275 -773.37 PRESSAVG: 2952800 807.448 -74.1617 30.149 -74.1617 315.435 92.2963 29.2183 88.9725 -1088.54 GPRESSAVG: 2952800 799.809 -79.078 38.8125 -69.0607 312.857 80.1831 34.2621 92.9065 -1089.38 ENERGY: 2952800 6348.6693 12427.2961 5073.4293 265.0093 -113241.1178 1222.2631 1.7844 0.0000 35384.7507 -52517.9155 310.0192 -87902.6662 -52326.6678 311.2580 -12023.7264 60.2365 456629.2666 11.4464 7.7604 SMD 2952900 -16.2078 -2.99979 -24.4802 0 -0 114.358 PRESSURE: 2952900 -10900.2 39.25 265.222 39.25 -11599.7 -63.7207 264.674 -71.9435 -12905.8 GPRESSURE: 2952900 1133.22 100.729 91.7519 137.671 915.241 50.2653 194.094 -21.1757 -767.523 PRESSAVG: 2952900 670.428 47.3467 85.7827 47.3467 389.149 164.088 84.5427 157.139 -1005.29 GPRESSAVG: 2952900 677.951 40.1242 84.6286 59.0236 388.476 160.462 97.1205 161.773 -998.005 ENERGY: 2952900 6394.8016 12243.4689 5008.0231 256.1246 -113573.7007 1443.8957 0.8190 0.0000 35714.5757 -52511.9921 312.9089 -88226.5678 -52320.2333 311.1103 -11801.9148 426.9789 455492.3449 18.0948 22.8073 SMD 2953000 -15.9932 -3.05861 -24.3399 0 -0 65.2876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2953000 -11848.7 239.316 165.071 239.316 -11905.2 -138.99 163.212 -154.892 -13453.9 GPRESSURE: 2953000 297.434 74.9758 187.969 127.833 170.936 34.8954 87.5125 -161.603 -1262.56 PRESSAVG: 2953000 615.919 28.1547 50.3984 28.1547 446.992 155.276 57.2431 130.584 -1172.64 GPRESSAVG: 2953000 614.664 29.6433 52.6536 22.4231 451.102 153.438 49.6283 123.092 -1176.78 TIMING: 2953000 CPU: 38856.1, 0.0229858/step Wall: 38856.1, 0.0229858/step, 27.4935 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2953000 6458.1159 12381.5611 5032.9368 247.1737 -113156.3976 1208.2573 1.6726 0.0000 35298.9198 -52527.7605 309.2672 -87826.6803 -52338.3077 311.2514 -12402.6312 -264.7310 456679.3559 -36.5762 -37.0046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2953000 WRITING COORDINATES TO DCD FILE AT STEP 2953000 WRITING COORDINATES TO RESTART FILE AT STEP 2953000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2953000 FINISHED WRITING RESTART VELOCITIES SMD 2953100 -16.1228 -3.57027 -24.2671 0 -0 39.6298 PRESSURE: 2953100 -10923.2 170.112 102.424 170.112 -12017.6 -149.154 99.9604 -160.012 -13751.9 GPRESSURE: 2953100 798.988 25.336 188.207 32.1379 446.689 -85.8115 329.454 -44.1976 -1463.72 PRESSAVG: 2953100 822.875 57.0394 104.176 57.0394 408.011 29.6662 102.663 16.3542 -1213.44 GPRESSAVG: 2953100 822.912 63.219 103.436 54.5383 398.678 30.253 103.896 8.40341 -1211.91 ENERGY: 2953100 6416.0512 12412.7253 5026.7465 256.5292 -113273.6322 1253.4634 1.2976 0.0000 35444.6376 -52462.1814 310.5439 -87906.8191 -52273.1634 310.8684 -12230.8890 -72.6818 455806.1033 5.8158 3.2271 SMD 2953200 -16.0675 -3.77969 -24.0093 0 0 -50.2518 PRESSURE: 2953200 -11079.4 281.087 -315.556 281.087 -11457.4 -48.9177 -316.263 -54.5937 -13404.4 GPRESSURE: 2953200 835.559 39.0848 -162.007 111.802 512.525 84.4758 -180.488 -16.1878 -1295.45 PRESSAVG: 2953200 806.698 49.9107 40.6321 49.9107 406.461 121.227 40.7477 115.541 -1192.78 GPRESSAVG: 2953200 801.03 45.5471 42.8709 49.043 404.702 125.427 33.3502 116.521 -1196.39 ENERGY: 2953200 6400.8619 12324.4587 4978.6887 263.3478 -113196.8505 1370.8053 0.1649 0.0000 35328.6239 -52529.8993 309.5274 -87858.5232 -52351.3939 310.9416 -11980.4197 17.5438 455573.4600 6.7929 3.1130 SMD 2953300 -15.883 -3.76392 -24.0204 0 0 -46.772 PRESSURE: 2953300 -11210.2 229.305 40.9386 229.305 -11793 204.244 43.6236 190.665 -13688.8 GPRESSURE: 2953300 963.889 173.331 130.428 130.422 435.254 111.149 62.2094 79.6086 -1449.74 PRESSAVG: 2953300 708.531 32.1617 -22.1881 32.1617 567.025 70.7455 -21.1229 60.4511 -1347.07 GPRESSAVG: 2953300 721.09 39.4742 -24.3779 34.7248 576.17 66.7599 -8.68323 55.824 -1357.78 ENERGY: 2953300 6338.1592 12241.1261 5058.0342 254.0337 -113219.4101 1348.9612 0.3642 0.0000 35496.1900 -52482.5415 310.9955 -87978.7315 -52295.6529 311.0083 -12230.6745 -16.8646 454802.4854 -23.8373 -20.1749 SMD 2953400 -15.9137 -3.70572 -24.0032 0 0 -53.0969 PRESSURE: 2953400 -11002.3 38.96 0.0371062 38.96 -11920.2 270.207 0.458893 255.438 -13426.3 GPRESSURE: 2953400 1110.74 55.6461 31.9795 -99.1834 437.06 105.714 -57.3349 77.8606 -935.951 PRESSAVG: 2953400 744.963 13.0485 52.7137 13.0485 554.445 17.1426 55.8842 4.00597 -1309.27 GPRESSAVG: 2953400 746.305 12.1792 57.166 16.5429 542.502 22.982 50.4752 16.8546 -1298.01 ENERGY: 2953400 6444.8590 12232.7923 5082.0167 254.6613 -113570.7403 1526.8678 0.9625 0.0000 35531.8054 -52496.7753 311.3076 -88028.5807 -52314.6526 311.0353 -12116.2585 203.9499 454997.7449 -3.2881 -3.0673 SMD 2953500 -16.2384 -4.14243 -24.0515 0 0 -36.6551 PRESSURE: 2953500 -10952.9 317.404 275.18 317.404 -11885 75.3895 280.194 64.439 -13795.9 GPRESSURE: 2953500 841.104 123.923 209.205 251.918 220.574 -31.6102 279.587 80.9927 -1317.59 PRESSAVG: 2953500 837.191 102.203 169.31 102.203 424.196 88.6312 172.832 77.0207 -1305.87 GPRESSAVG: 2953500 827.383 103.52 161.922 94.35 422.989 95.5605 169.89 65.2738 -1296.58 ENERGY: 2953500 6443.0784 12252.6972 5015.2176 243.8393 -113000.5232 1079.2155 1.1326 0.0000 35455.4739 -52509.8687 310.6388 -87965.3426 -52326.2833 311.8522 -12211.2827 -85.3039 456284.1172 -14.8261 -15.4017 SMD 2953600 -16.2855 -4.30562 -24.2279 0 -0 24.2947 PRESSURE: 2953600 -11240.8 19.3155 60.2007 19.3155 -11349.1 65.6401 66.0278 52.9893 -13586.9 GPRESSURE: 2953600 944.2 147.238 -105.296 -10.1229 429.049 115.773 -61.4156 141.456 -1224.36 PRESSAVG: 2953600 881.242 62.2216 89.8685 62.2216 437.602 107.747 93.9792 96.6941 -1286.92 GPRESSAVG: 2953600 889.321 55.7864 96.414 72.4865 441.434 99.7134 95.9041 103.311 -1297.51 ENERGY: 2953600 6485.3794 12330.3173 5035.4808 239.0869 -113327.1085 1326.9950 1.3988 0.0000 35305.4584 -52602.9919 309.3245 -87908.4503 -52421.4767 310.9601 -12058.9595 49.6290 455803.5654 10.6420 11.0820 SMD 2953700 -16.6837 -3.98149 -24.4638 0 -0 105.898 PRESSURE: 2953700 -11987.8 -167.378 151.031 -167.378 -12130.5 -126.745 155.691 -137.897 -13275.2 GPRESSURE: 2953700 497.759 56.2348 -51.8655 116.009 -20.3144 -15.206 -5.48777 135.07 -1007.31 PRESSAVG: 2953700 829.477 41.0334 56.2747 41.0334 415.66 140.67 62.0573 128.085 -1237.63 GPRESSAVG: 2953700 828.9 46.3976 52.287 42.8432 415.01 141.753 68.1562 129.383 -1234.35 ENERGY: 2953700 6388.7939 12334.0464 5038.8926 254.6369 -113207.2661 1140.8436 1.3273 0.0000 35513.4330 -52535.2925 311.1466 -88048.7256 -52345.0059 310.3959 -12464.4706 -176.6203 455404.3298 2.5017 3.1851 SMD 2953800 -16.8689 -3.54678 -24.4546 0 -0 102.337 PRESSURE: 2953800 -11436.4 -270.526 160.101 -270.526 -11911.2 365.901 182.73 328.791 -13688 GPRESSURE: 2953800 684.776 71.646 209.27 -10.9379 287.988 58.4141 85.4647 6.78558 -1321.43 PRESSAVG: 2953800 818.073 -72.5683 17.02 -72.5683 423.234 91.9657 32.7744 66.9896 -1227.08 GPRESSAVG: 2953800 815.929 -72.7532 18.509 -78.9723 422.58 82.5054 28.8191 64.4815 -1231.03 ENERGY: 2953800 6392.5463 12252.8246 5069.0716 250.6129 -113136.6978 1129.1861 1.4622 0.0000 35373.1431 -52667.8509 309.9175 -88040.9940 -52478.4743 310.5280 -12345.2029 -116.2205 454339.1247 4.7427 2.4936 SMD 2953900 -16.3073 -3.87944 -24.3524 0 -0 66.4902 PRESSURE: 2953900 -11449.5 130.984 160.779 130.984 -11433.4 -99.5192 169.892 -110.912 -13350.5 GPRESSURE: 2953900 537.881 77.4084 234.381 120.793 575.499 -221.539 340.345 64.6477 -1324.26 PRESSAVG: 2953900 858.692 -32.0692 108.056 -32.0692 396.572 203.559 116.227 186.172 -1251.49 GPRESSAVG: 2953900 858.199 -36.7016 109.298 -24.209 404.029 203.213 121.141 187.239 -1250.22 ENERGY: 2953900 6451.6741 12288.0058 5039.8231 245.4941 -113364.1446 1223.8460 1.5936 0.0000 35406.8966 -52706.8114 310.2132 -88113.7080 -52525.7473 311.8104 -12077.8060 -70.2925 455200.7820 1.2582 4.0014 SMD 2954000 -16.368 -3.81236 -24.3067 0 -0 50.2507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2954000 -11417.2 -43.6523 220.95 -43.6523 -11638 395.619 232.185 385.05 -13546.2 GPRESSURE: 2954000 794.557 10.3681 -45.7879 -26.7158 441.938 250.536 30.8873 222.406 -1185.48 PRESSAVG: 2954000 822.624 42.9585 -38.1437 42.9585 382.084 158.13 -28.9336 150.034 -1205.07 GPRESSAVG: 2954000 825.793 41.3893 -37.3081 33.3095 381.543 168.841 -30.8621 146.646 -1211.28 TIMING: 2954000 CPU: 38879, 0.0228756/step Wall: 38879, 0.0228756/step, 27.3554 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2954000 6460.6343 12072.5409 5050.2326 233.3306 -113318.0893 1340.1055 1.5222 0.0000 35393.5414 -52766.1818 310.0962 -88159.7232 -52582.2717 311.0661 -12200.4798 17.0063 455284.1804 -0.1197 -1.3148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2954000 WRITING COORDINATES TO DCD FILE AT STEP 2954000 WRITING COORDINATES TO RESTART FILE AT STEP 2954000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2954000 FINISHED WRITING RESTART VELOCITIES SMD 2954100 -16.668 -4.38592 -23.9686 0 0 -67.5185 PRESSURE: 2954100 -11797.3 -104.896 238.376 -104.896 -11845.8 349.872 250.998 331.586 -13695.6 GPRESSURE: 2954100 583.657 -198.454 245.02 7.14759 272.99 207.885 151.066 224.654 -1214.52 PRESSAVG: 2954100 725.527 -73.7538 78.099 -73.7538 434.649 107.591 90.37 94.9276 -1183.29 GPRESSAVG: 2954100 722.624 -66.5003 70.8824 -74.1097 430.664 98.6566 96.2063 104.952 -1181.51 ENERGY: 2954100 6438.0532 12268.8959 5008.4220 230.0942 -113100.4326 1089.8205 1.6688 0.0000 35271.9091 -52791.5689 309.0305 -88063.4780 -52601.2623 309.1553 -12446.2385 -119.2918 456077.3237 -7.7034 -9.4067 SMD 2954200 -16.7335 -4.60262 -23.7824 0 0 -132.581 PRESSURE: 2954200 -11034 -237.097 27.5943 -237.097 -11875.4 323.849 44.9336 307.76 -13409 GPRESSURE: 2954200 994.041 43.3248 66.0836 -286.141 458.02 220.026 25.5519 106.257 -1322.76 PRESSAVG: 2954200 907.024 -60.7843 -42.4294 -60.7843 418.007 102.958 -28.9774 84.8922 -1314.43 GPRESSAVG: 2954200 902.066 -57.9789 -38.1211 -47.8606 415.122 100.582 -41.0889 91.8745 -1310.42 ENERGY: 2954200 6504.4543 12143.0248 5008.6173 230.3604 -113610.6859 1572.6883 3.1496 0.0000 35370.1988 -52778.1924 309.8917 -88148.3912 -52590.7607 309.4564 -12106.1079 43.0999 456895.8887 3.5346 2.2569 SMD 2954300 -16.6027 -4.35931 -24.0169 0 0 -51.4417 PRESSURE: 2954300 -10897.5 -70.4129 206.466 -70.4129 -11636.7 -83.554 223.411 -94.649 -13092.1 GPRESSURE: 2954300 1032.23 -218.924 116.073 -82.0594 671.94 4.77019 125.581 -244.276 -1038.93 PRESSAVG: 2954300 808.701 -61.8911 64.3065 -61.8911 417.998 151.616 80.7228 138.039 -1240.87 GPRESSAVG: 2954300 801.315 -63.0136 66.6513 -61.2495 423.287 159.803 87.9367 138.399 -1234.79 ENERGY: 2954300 6337.9954 12246.4842 4954.4273 213.9258 -113624.2066 1482.8230 2.6671 0.0000 35560.0006 -52825.8831 311.5546 -88385.8837 -52637.6275 310.0580 -11875.4745 221.7487 456687.1736 -4.7239 -3.3977 SMD 2954400 -16.6151 -4.30182 -23.9417 0 0 -77.9298 PRESSURE: 2954400 -11090.7 -304.313 201.549 -304.313 -11703.3 54.3383 214.094 48.5288 -13468.1 GPRESSURE: 2954400 738.543 32.661 79.9267 -7.86297 346.443 32.3124 -28.5222 -48.4221 -1587.9 PRESSAVG: 2954400 841.305 67.7948 95.5391 67.7948 298.648 57.8976 112.038 51.2832 -1197.89 GPRESSAVG: 2954400 844.627 65.6962 75.6414 56.7273 295.975 57.6918 109.453 46.8775 -1200.96 ENERGY: 2954400 6297.5492 12330.0838 5019.1558 250.5357 -113135.6230 1146.0756 2.0683 0.0000 35335.7204 -52754.4344 309.5896 -88090.1548 -52563.1379 310.4497 -12087.3870 -167.6373 457008.3307 -19.3141 -20.1200 SMD 2954500 -16.5946 -4.87172 -23.7091 0 0 -159.07 PRESSURE: 2954500 -11362.9 -373.953 -74.9772 -373.953 -11856.4 24.4941 -55.4683 22.1514 -13255.2 GPRESSURE: 2954500 598.661 -15.003 -213.296 -1.80554 307.952 109.226 70.5394 155.185 -1192.91 PRESSAVG: 2954500 723.941 49.9419 24.9454 49.9419 423.603 38.6753 39.6137 33.4187 -1089.03 GPRESSAVG: 2954500 738.277 49.4528 46.9934 55.9298 417.773 38.5144 36.8128 34.388 -1089.08 ENERGY: 2954500 6346.6347 12340.2068 4987.1804 260.3354 -113009.5805 1013.3928 2.6642 0.0000 35301.8810 -52757.2852 309.2931 -88059.1662 -52564.9804 310.1593 -12158.1566 -95.4315 456958.1140 19.5059 22.3230 SMD 2954600 -16.5781 -5.4096 -23.9425 0 0 -78.3223 PRESSURE: 2954600 -11496.8 -170.233 219.184 -170.233 -11427.5 -222.825 234.79 -234.112 -13425 GPRESSURE: 2954600 622.73 25.2431 -50.7756 -37.0199 710.879 -51.7853 76.8442 -67.5804 -1038.55 PRESSAVG: 2954600 768.882 12.5302 121.934 12.5302 353.745 111.696 139.454 104.548 -1099.5 GPRESSAVG: 2954600 768.782 17.73 116.856 2.65165 357.968 106.495 143.154 97.174 -1094.1 ENERGY: 2954600 6301.7191 12475.7478 5015.5082 254.4422 -113556.4185 1243.8075 2.5635 0.0000 35518.7920 -52743.8381 311.1936 -88262.6301 -52554.4937 310.2096 -12116.4543 98.3536 456386.3323 7.7098 10.8849 SMD 2954700 -15.841 -5.32949 -24.3336 0 -0 57.179 PRESSURE: 2954700 -11297.9 -40.772 367.613 -40.772 -12073 293.214 378.236 276.7 -13387 GPRESSURE: 2954700 777.52 -282.552 331.116 -31.5463 346.094 379.053 192.994 322.567 -1064.98 PRESSAVG: 2954700 802.278 -15.5153 118.82 -15.5153 398.803 79.7397 134.479 65.6455 -1207.8 GPRESSAVG: 2954700 798.361 -20.8858 112.094 -9.35256 402.265 85.09 131.218 61.7975 -1214.46 ENERGY: 2954700 6378.0892 12223.9474 4959.1488 242.0630 -113515.7326 1436.4265 2.2049 0.0000 35544.2792 -52729.5737 311.4169 -88273.8529 -52539.7134 311.4558 -12252.6015 19.5465 456990.5970 -2.2404 -4.6108 SMD 2954800 -16.2338 -5.50384 -23.8002 0 0 -128.473 PRESSURE: 2954800 -11221.3 -94.8282 -235.015 -94.8282 -12386.9 118.767 -214.267 110.669 -13381 GPRESSURE: 2954800 808.286 -225.743 -84.0229 -43.9299 177.334 413.594 -45.218 68.5211 -1012.45 PRESSAVG: 2954800 787.62 17.0041 41.285 17.0041 364.198 120.887 57.8237 106.509 -1096.11 GPRESSAVG: 2954800 783.506 21.8668 52.0268 7.29086 362.538 110.828 65.1483 109.944 -1087.42 ENERGY: 2954800 6411.8469 12289.9372 5007.8974 262.4570 -113505.2471 1370.6799 2.0952 0.0000 35407.0786 -52753.2547 310.2148 -88160.3334 -52572.0767 310.5752 -12329.7280 -8.9420 456368.6031 18.5711 19.5428 SMD 2954900 -16.232 -5.58367 -24.1875 0 -0 5.73435 PRESSURE: 2954900 -11677.6 306.878 142.897 306.878 -12128.6 167.87 155.547 170.158 -13494.8 GPRESSURE: 2954900 416.04 207.034 18.3576 144.446 452.43 207.279 -15.1626 -0.964395 -1458.69 PRESSAVG: 2954900 802.338 203.223 139.128 203.223 388.01 126.997 154.536 125.881 -1232.2 GPRESSAVG: 2954900 807.023 198.082 135.317 207.701 386.327 130.604 148.003 129.15 -1239.05 ENERGY: 2954900 6513.4082 12373.4740 4974.4652 230.8421 -113299.2937 1155.5030 1.6032 0.0000 35361.9974 -52688.0005 309.8198 -88049.9979 -52499.4999 310.8924 -12433.6712 -196.7416 456489.5187 -13.9513 -15.2318 SMD 2955000 -16.2192 -5.66206 -24.3849 0 -0 73.9516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2955000 -11385.3 506.041 158.156 506.041 -12002.7 -232.858 170.693 -239.726 -12994.4 GPRESSURE: 2955000 689.498 145.819 191.074 200.316 175.277 37.0534 150.377 -109.734 -990.664 PRESSAVG: 2955000 778.887 23.2912 140.335 23.2912 418.644 14.4983 152.934 10.0468 -1160.19 GPRESSAVG: 2955000 780.322 19.0011 147.77 30.9536 419.604 23.0529 145.301 3.89355 -1170.72 TIMING: 2955000 CPU: 38902, 0.0229798/step Wall: 38902, 0.0229798/step, 27.4736 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2955000 6400.9611 12296.2439 4999.9503 238.3489 -113034.1154 1016.3428 1.8382 0.0000 35382.3045 -52698.1257 309.9977 -88080.4302 -52505.9259 310.7381 -12127.4814 -41.9631 456029.2897 12.4469 9.7355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2955000 WRITING COORDINATES TO DCD FILE AT STEP 2955000 WRITING COORDINATES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART VELOCITIES SMD 2955100 -15.8753 -5.5518 -24.1836 0 -0 3.69332 PRESSURE: 2955100 -11036.1 207.487 174.68 207.487 -11945.2 176.952 189.439 166.447 -13195.5 GPRESSURE: 2955100 790.344 12.7814 69.5593 59.3242 471.226 214.84 -35.5248 141.75 -1090.27 PRESSAVG: 2955100 861.791 68.3567 105.673 68.3567 309.878 27.245 118.066 20.5496 -1177.78 GPRESSAVG: 2955100 852.592 65.0082 99.9681 63.106 317.453 35.4354 122.92 20.8071 -1174.31 ENERGY: 2955100 6422.3280 12366.8636 4995.9315 247.9255 -113373.7143 1136.8925 2.2185 0.0000 35437.0038 -52764.5508 310.4770 -88201.5546 -52578.7915 310.2297 -12058.9361 57.1003 456304.8024 -2.0379 -1.4211 SMD 2955200 -16.3267 -5.76214 -24.587 0 -0 143.469 PRESSURE: 2955200 -11553.3 -32.2339 -73.1032 -32.2339 -12078.3 158.272 -68.6802 159.83 -12612.2 GPRESSURE: 2955200 738.043 -164.97 117.13 -159.152 495.464 192.219 61.6392 55.7498 -621.302 PRESSAVG: 2955200 732.717 -22.4014 15.7817 -22.4014 393.441 229.001 25.8696 224.736 -1177.72 GPRESSAVG: 2955200 739.139 -19.2071 16.4741 -11.5013 393.011 216.992 29.5905 227.905 -1182.42 ENERGY: 2955200 6480.3284 12267.4044 4986.5723 257.7355 -113352.3539 1201.9146 2.3754 0.0000 35381.3351 -52774.6881 309.9893 -88156.0232 -52588.5986 310.3596 -12081.2811 204.0685 456083.9695 -17.1859 -16.7559 LDB: ============= START OF LOAD BALANCING ============== 38914.2 LDB: ============== END OF LOAD BALANCING =============== 38914.2 SMD 2955300 -15.9842 -5.81989 -24.443 0 -0 93.1141 PRESSURE: 2955300 -11400 290.238 252.149 290.238 -11805.6 136.537 259.11 136.428 -13329.6 GPRESSURE: 2955300 832.615 313.672 227.22 -11.5721 710.446 323.045 156.133 286.8 -1081.97 PRESSAVG: 2955300 774.487 23.9797 4.30525 23.9797 475.797 229.325 8.84279 233.934 -1114.61 GPRESSAVG: 2955300 774.842 33.2173 0.767021 20.8253 470.42 231.79 6.47987 231.487 -1105.28 ENERGY: 2955300 6453.7418 12267.9590 5017.3316 256.7908 -113503.4186 1259.7898 2.3917 0.0000 35384.3629 -52861.0510 310.0158 -88245.4140 -52680.4943 310.2617 -12178.3958 153.6984 455297.6468 45.2253 46.6621 LDB: ============= START OF LOAD BALANCING ============== 38916.5 LDB: TIME 38916.5 LOAD: AVG 1.51438 MAX 1.55069 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23161 LDB: TIME 38916.5 LOAD: AVG 1.51438 MAX 1.55069 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23161 LDB: ============== END OF LOAD BALANCING =============== 38916.5 SMD 2955400 -15.9568 -5.45712 -24.426 0 -0 86.8654 PRESSURE: 2955400 -11496 -32.9392 93.638 -32.9392 -12478.4 21.6753 100.571 2.89444 -13180.5 GPRESSURE: 2955400 924.653 -89.0229 79.0196 -58.6403 -41.5442 49.2348 21.9815 -9.37847 -1106.37 PRESSAVG: 2955400 753.164 20.6218 130.254 20.6218 285.034 107.069 136.945 96.9299 -1023.54 GPRESSAVG: 2955400 748.12 21.1976 126.656 16.3968 285.635 99.9012 129.773 96.4305 -1020.03 ENERGY: 2955400 6483.3745 12204.6203 4984.5005 254.9390 -113243.0031 1062.3014 3.5496 0.0000 35401.9532 -52847.7646 310.1699 -88249.7178 -52658.4722 310.4599 -12384.9702 -74.4193 455769.7997 4.8857 4.5765 SMD 2955500 -15.9659 -5.15704 -24.1216 0 0 -19.2458 PRESSURE: 2955500 -10950.2 76.8055 189.588 76.8055 -11760.9 -159.636 189.782 -176.504 -12968.4 GPRESSURE: 2955500 1186.99 103.706 170.802 132.521 428.111 -56.3387 74.3119 -93.437 -986.12 PRESSAVG: 2955500 823.494 10.9934 132.325 10.9934 147.479 135.762 134.255 117.773 -1078.08 GPRESSAVG: 2955500 823.088 14.9628 144.652 9.97305 144.739 143.888 138.097 119.043 -1080.07 ENERGY: 2955500 6322.1535 12493.8950 5001.3513 245.4387 -113563.2188 1304.5954 2.3696 0.0000 35269.6912 -52923.7241 309.0111 -88193.4153 -52736.9476 309.5279 -11893.1802 209.6619 455155.1763 -35.7013 -37.4152 SMD 2955600 -15.9999 -5.12498 -23.9253 0 0 -87.7994 PRESSURE: 2955600 -11151.8 329.591 -87.6658 329.591 -12411.1 71.5234 -87.7033 61.9826 -12745.5 GPRESSURE: 2955600 974.194 185.814 90.958 242.843 138.34 11.3049 -235.251 105.015 -921.605 PRESSAVG: 2955600 817.053 17.953 -11.2303 17.953 233.425 149.103 -11.5429 133.754 -1000.16 GPRESSAVG: 2955600 821.013 16.2677 -18.6448 20.3927 235.948 155.732 -0.517761 137.012 -1003.33 ENERGY: 2955600 6352.7246 12222.3397 4980.3621 241.2252 -113486.3255 1531.5041 2.4769 0.0000 35272.3902 -52883.3026 309.0347 -88155.6929 -52698.1148 310.1962 -12102.7788 63.6429 455256.3246 16.7712 17.8768 SMD 2955700 -15.943 -4.86157 -24.1933 0 -0 4.95714 PRESSURE: 2955700 -11453.6 -5.08262 -11.675 -5.08262 -11986.6 241.915 -22.6718 242.996 -13042.3 GPRESSURE: 2955700 616.597 -116.716 36.9491 -313.998 508.464 279.149 63.8075 246.706 -938.522 PRESSAVG: 2955700 789.2 20.518 -56.5654 20.518 183.068 83.452 -58.8377 79.5421 -989.728 GPRESSAVG: 2955700 785.866 1.09103 -49.4946 24.1918 185.877 73.6074 -69.3882 80.6877 -990.167 ENERGY: 2955700 6380.3154 12235.1375 4949.8513 228.3301 -113193.9624 1124.9911 1.7102 0.0000 35370.0664 -52903.5603 309.8905 -88273.6267 -52713.2010 309.6946 -12160.8515 62.1797 455897.5767 -5.8199 -6.1413 SMD 2955800 -16.1707 -4.55528 -23.9278 0 0 -87.6175 PRESSURE: 2955800 -11551.7 -174.05 -30.8073 -174.05 -12237.8 -192.809 -29.2892 -194.921 -13080.8 GPRESSURE: 2955800 747.317 -203.769 27.1455 43.6542 467.895 -53.3754 124.885 -180.523 -902.629 PRESSAVG: 2955800 871.252 -1.95631 127.584 -1.95631 136.341 140.429 122.041 139.098 -964.716 GPRESSAVG: 2955800 868.964 3.82829 112.625 -5.46223 134.897 147.957 129.995 130.373 -957.386 ENERGY: 2955800 6470.2448 12193.3246 5025.0822 246.2076 -113612.0491 1422.2083 0.5305 0.0000 35185.1182 -53069.3329 308.2701 -88254.4511 -52884.1221 309.9486 -12290.0925 104.1942 456272.7372 14.2924 15.4915 SMD 2955900 -15.8228 -4.2881 -23.6429 0 0 -186.935 PRESSURE: 2955900 -11415.8 -204.12 -47.0795 -204.12 -11776.5 -501.139 -38.4811 -515.879 -13138.1 GPRESSURE: 2955900 749.666 -172.927 28.0253 -86.0244 539.852 -270.236 83.5741 -259.415 -936.831 PRESSAVG: 2955900 732.319 -13.6526 104.36 -13.6526 271.79 -58.4516 109.172 -66.3943 -1056.13 GPRESSAVG: 2955900 731.524 -12.0811 110.399 -9.14117 270.308 -57.8919 113.329 -60.6129 -1059.95 ENERGY: 2955900 6435.4748 12232.7097 4949.8721 245.6517 -113430.1795 1292.6061 1.6020 0.0000 35262.6140 -53009.6491 308.9491 -88272.2631 -52821.0395 309.8785 -12110.1272 117.5620 456582.1399 -17.3405 -19.3730 SMD 2956000 -15.4213 -4.16155 -23.5823 0 0 -208.329 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2956000 -11695.8 -134.035 -49.4127 -134.035 -11598.9 183.889 -48.2624 169.961 -13742.9 GPRESSURE: 2956000 774.203 -103.71 -9.83969 -62.1278 135.787 4.20358 -52.543 103.197 -1361.92 PRESSAVG: 2956000 815.08 -153.585 65.3995 -153.585 310.6 4.8593 69.3192 -11.7063 -1037.1 GPRESSAVG: 2956000 820.99 -146.802 64.3328 -160.646 303.056 -2.54182 59.9707 -24.3697 -1040.95 TIMING: 2956000 CPU: 38924.9, 0.0229414/step Wall: 38924.9, 0.0229414/step, 27.4214 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2956000 6439.3942 12320.5314 4976.2737 250.5748 -113377.4924 1271.5301 1.7535 0.0000 35121.7990 -52995.6356 307.7154 -88117.4346 -52808.9883 308.8332 -12345.8904 -150.6435 457217.8592 29.5265 27.6992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2956000 WRITING COORDINATES TO DCD FILE AT STEP 2956000 WRITING COORDINATES TO RESTART FILE AT STEP 2956000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2956000 FINISHED WRITING RESTART VELOCITIES SMD 2956100 -15.4894 -4.15478 -23.6603 0 0 -181.571 PRESSURE: 2956100 -11869.2 -485.15 159.355 -485.15 -11123.9 -73.6911 160.487 -87.7988 -13493.3 GPRESSURE: 2956100 651.186 -286.28 -43.509 -186.011 486.35 61.5012 7.42853 -120.841 -1539.71 PRESSAVG: 2956100 648.622 -97.3306 138.375 -97.3306 339.739 34.3794 142.892 23.9971 -1084.58 GPRESSAVG: 2956100 656.32 -100.867 141.973 -87.7355 338.504 26.1637 146.552 32.3178 -1086.57 ENERGY: 2956100 6410.1690 12213.2401 4981.9008 264.1064 -113130.7675 1249.6825 1.6058 0.0000 35138.7074 -52871.3555 307.8635 -88010.0629 -52682.0532 309.7600 -12162.1538 -134.0574 457910.4362 -32.0716 -30.5830 SMD 2956200 -15.111 -4.29778 -23.2642 0 0 -319.531 PRESSURE: 2956200 -11039.8 -351.905 486.3 -351.905 -11696.6 183.819 494.78 174.332 -13044.5 GPRESSURE: 2956200 1061.68 -137.97 455.207 -148.049 373.744 319.121 459.597 154.644 -890.246 PRESSAVG: 2956200 675.702 -176.872 147.017 -176.872 293.001 33.6876 151.29 22.029 -1003.92 GPRESSAVG: 2956200 671.659 -170.315 142.541 -185 305.296 41.8915 154.74 23.1492 -1003.09 ENERGY: 2956200 6381.1245 12186.4035 4918.9421 254.8165 -113388.1740 1517.6768 0.7661 0.0000 35274.1052 -52854.3394 309.0498 -88128.4445 -52665.7735 309.0246 -11926.9378 181.7258 456876.3426 -11.7396 -8.7100 SMD 2956300 -15.1845 -4.39824 -23.2469 0 0 -325.897 PRESSURE: 2956300 -11331.7 -15.7213 192.1 -15.7213 -12011.5 373.633 197.068 360.089 -12878.1 GPRESSURE: 2956300 979.255 43.6802 108.518 42.7218 421.487 413.684 188.344 98.4268 -422.811 PRESSAVG: 2956300 733.362 -60.8411 66.5172 -60.8411 267.8 101.993 74.1221 89.3838 -971.472 GPRESSAVG: 2956300 730.439 -69.8895 67.4112 -62.4482 258.981 105.396 79.5819 90.3556 -968.034 ENERGY: 2956300 6398.1379 12223.6074 4989.8587 264.5875 -113514.9258 1374.0202 1.8128 0.0000 35270.1322 -52992.7691 309.0150 -88262.9012 -52806.8365 309.5138 -12073.7840 325.9769 456116.2945 9.8968 7.1287 SMD 2956400 -15.628 -4.10156 -23.4798 0 0 -245.314 PRESSURE: 2956400 -11514.1 -44.9132 15.5753 -44.9132 -11904.8 -410.445 18.2206 -433.81 -12556.2 GPRESSURE: 2956400 529.349 -74.8393 -78.1192 77.5587 262.216 -311.052 37.5975 -255.799 -620.557 PRESSAVG: 2956400 665.296 -92.9142 142.91 -92.9142 358.946 -0.540185 147.013 -17.4563 -958.027 GPRESSAVG: 2956400 665.199 -87.2298 144.41 -86.1133 354.345 -3.8175 136.597 -6.65485 -962.259 ENERGY: 2956400 6401.1966 12302.6145 4979.4880 230.8766 -113295.9172 1165.8087 1.6485 0.0000 35116.3081 -53097.9763 307.6673 -88214.2844 -52905.6532 308.2954 -11991.7113 57.0028 456012.7691 22.0718 19.0953 SMD 2956500 -15.139 -4.07305 -23.2043 0 0 -341.395 PRESSURE: 2956500 -10818 40.9348 208.962 40.9348 -11869.5 -159.831 209.371 -182.308 -12890.8 GPRESSURE: 2956500 1086.43 118.284 145.559 94.2701 272.777 -119.944 280.663 27.3412 -783.333 PRESSAVG: 2956500 634.673 -110.754 178.418 -110.754 348.138 30.595 177.486 9.6337 -952.735 GPRESSAVG: 2956500 628.099 -114.903 172.163 -115.003 348.596 37.6823 178.32 0.659742 -951.782 ENERGY: 2956500 6340.9512 12219.3692 4971.3642 253.9440 -113450.6670 1299.9417 1.7929 0.0000 35240.4363 -53122.8676 308.7548 -88363.3039 -52923.4482 308.3356 -11859.4168 191.9564 455733.4005 10.0254 8.3043 SMD 2956600 -15.1684 -3.85781 -23.3264 0 0 -299.324 PRESSURE: 2956600 -11563.1 155.982 -2.12157 155.982 -11527.8 -78.2861 3.30779 -92.53 -12968.4 GPRESSURE: 2956600 745.565 94.8443 146.849 215.175 717.892 -16.5343 39.2621 307.869 -890.292 PRESSAVG: 2956600 646.546 -55.1995 71.9153 -55.1995 301.083 -5.6974 76.4129 -22.8894 -1048.68 GPRESSAVG: 2956600 656.367 -52.0163 78.6469 -54.4575 297.448 -10.681 84.7034 -18.4292 -1045.49 ENERGY: 2956600 6367.7930 12173.4973 5036.4608 255.8568 -113555.2900 1271.9158 0.9288 0.0000 35169.6923 -53279.1453 308.1350 -88448.8376 -53084.5802 308.4414 -12019.7899 191.0549 455554.3732 -33.6832 -30.5588 SMD 2956700 -15.4864 -3.65474 -23.4838 0 0 -244.991 PRESSURE: 2956700 -11410.5 104.92 64.1949 104.92 -11180.2 -115.402 70.9446 -130.787 -12414.1 GPRESSURE: 2956700 831.592 91.2516 106.336 -81.2617 728.589 21.7848 -26.0495 151.866 -625.277 PRESSAVG: 2956700 580.564 2.17986 111.595 2.17986 304.379 68.2504 118.199 54.6941 -908.036 GPRESSAVG: 2956700 583.984 11.7372 126.152 -5.02405 302.467 63.0871 107.483 56.1472 -906.636 ENERGY: 2956700 6253.5795 12291.3343 4973.1051 256.7918 -113720.4203 1527.9910 1.6033 0.0000 35203.4826 -53212.5327 308.4310 -88416.0153 -53021.7236 309.3382 -11668.2346 311.6346 455245.8427 -7.6974 -6.7286 SMD 2956800 -16.0585 -4.07036 -23.32 0 0 -302.221 PRESSURE: 2956800 -11431.3 45.2388 216.631 45.2388 -11686 286.353 227.027 268.114 -13176.1 GPRESSURE: 2956800 738.563 -103.745 251.955 -94.3158 534.559 266.088 144.655 238.261 -1226.17 PRESSAVG: 2956800 724.103 -30.4865 75.6454 -30.4865 328.645 143.961 83.37 126.835 -1108.3 GPRESSAVG: 2956800 721.599 -43.281 62.0848 -30.8452 340.439 158.427 88.2142 124.64 -1114.28 ENERGY: 2956800 6317.8636 12323.2489 4946.2092 255.8840 -113489.6536 1424.2354 1.9444 0.0000 35115.7929 -53104.4753 307.6627 -88220.2682 -52918.6520 309.0751 -12097.8158 15.6520 456350.4590 -18.5176 -17.4151 SMD 2956900 -16.5781 -4.5719 -23.7702 0 0 -146.187 PRESSURE: 2956900 -11340 56.208 87.7363 56.208 -11903.9 23.9073 96.7041 11.4575 -12999.4 GPRESSURE: 2956900 977.511 40.0756 100.141 -11.1736 589.487 -128.429 69.3799 60.241 -927.692 PRESSAVG: 2956900 844.152 30.4353 139.984 30.4353 414.295 127.172 149.691 110.439 -1170.71 GPRESSAVG: 2956900 840 31.6063 143.45 42.845 415.49 119.89 152.564 98.3906 -1161.57 ENERGY: 2956900 6272.5827 12311.1069 4930.8080 246.1626 -113313.0679 1376.0803 1.5763 0.0000 35116.6785 -53058.0724 307.6705 -88174.7509 -52869.2921 309.0688 -12081.1006 213.1019 456668.3219 29.2468 31.3061 SMD 2957000 -16.5503 -4.19316 -23.9902 0 0 -70.1206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2957000 -11563.5 -224.622 225.238 -224.622 -12152.9 163.676 230.202 150.642 -13064.4 GPRESSURE: 2957000 717.704 -47.9455 209.366 -157.728 285.463 110.601 69.4525 -23.7423 -877.829 PRESSAVG: 2957000 653.588 31.4858 89.262 31.4858 388.699 130.747 96.145 118.584 -1013.49 GPRESSAVG: 2957000 660.657 33.3855 100.129 29.104 384.786 123.025 83.9561 137.146 -1014.7 TIMING: 2957000 CPU: 38947.9, 0.022988/step Wall: 38947.9, 0.022988/step, 27.4706 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2957000 6292.1384 12110.3225 4987.9415 236.1174 -113330.1264 1228.9026 1.8048 0.0000 35252.1395 -53220.7597 308.8573 -88472.8992 -53033.2590 308.7348 -12260.2941 41.7794 456210.4334 9.5985 10.2476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2957000 WRITING COORDINATES TO DCD FILE AT STEP 2957000 WRITING COORDINATES TO RESTART FILE AT STEP 2957000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2957000 FINISHED WRITING RESTART VELOCITIES SMD 2957100 -16.1438 -4.63384 -24.5822 0 -0 135.192 PRESSURE: 2957100 -11377.2 -229.453 -134.153 -229.453 -11544 198.173 -129.839 179.6 -13145.3 GPRESSURE: 2957100 1002.21 -198.631 -13.7723 -47.2009 941.89 116.705 -111.888 106.282 -642.474 PRESSAVG: 2957100 760.402 -85.9405 55.8707 -85.9405 276.895 -3.33467 59.6531 -17.5332 -1098.71 GPRESSAVG: 2957100 759.719 -74.7862 51.1816 -92.7615 271.146 0.632867 58.9958 -27.9737 -1105.05 ENERGY: 2957100 6320.4296 12258.0100 4965.8188 256.2611 -113945.7619 1614.0921 1.6201 0.0000 35281.3180 -53248.2122 309.1130 -88529.5302 -53065.1142 308.2352 -12022.1537 433.8743 455000.6465 -20.4721 -24.7268 SMD 2957200 -16.1932 -5.28989 -24.6479 0 -0 157.668 PRESSURE: 2957200 -11346.2 -200.24 -32.5076 -200.24 -12623.5 103.358 -25.3433 77.8578 -14202.8 GPRESSURE: 2957200 727.87 184.865 0.0964151 45.3608 -250.393 163.089 84.4878 117.561 -1878.18 PRESSAVG: 2957200 860.396 -16.2529 -4.55381 -16.2529 269.783 -25.7426 -1.47757 -45.1007 -1169.76 GPRESSAVG: 2957200 853.084 -28.4966 -2.5643 -7.90833 277.612 -20.0098 1.98774 -44.883 -1165.98 ENERGY: 2957200 6353.8354 12381.5099 5021.2352 242.0785 -113319.0547 1125.5773 2.9769 0.0000 34926.0591 -53265.7822 306.0004 -88191.8414 -53081.2019 308.4247 -12724.1555 -466.9009 456334.6392 -13.1939 -11.7621 SMD 2957300 -16.5035 -4.97643 -24.3207 0 -0 43.6695 PRESSURE: 2957300 -11438.9 -343.569 -207.318 -343.569 -11950.6 365.077 -192.828 329.144 -13163.9 GPRESSURE: 2957300 542.386 -140.762 -187.708 -100.756 223.804 126.027 -104.356 6.91193 -1155.07 PRESSAVG: 2957300 867.606 -65.8763 -13.257 -65.8763 264.251 50.7175 -0.911562 17.4524 -1097.05 GPRESSAVG: 2957300 865.486 -58.8272 -25.3659 -70.8687 261.575 42.2745 11.5806 14.0036 -1095.64 ENERGY: 2957300 6297.8780 12234.4932 4941.7579 236.8360 -113277.7720 1076.5471 3.7640 0.0000 35194.7666 -53291.7292 308.3547 -88486.4958 -53100.8976 307.6988 -12184.4579 -129.6269 456156.5245 11.6019 10.4733 SMD 2957400 -16.4395 -4.63749 -24.2558 0 -0 20.7701 PRESSURE: 2957400 -11380.1 541.704 -101.075 541.704 -12567.7 116.889 -90.4239 80.4596 -12998.2 GPRESSURE: 2957400 772.173 318.488 -154.745 109.583 -237.235 95.0875 -40.672 -52.9311 -1061.79 PRESSAVG: 2957400 866.729 28.9513 -19.8247 28.9513 139.355 103.577 -6.06715 68.4149 -966.351 GPRESSAVG: 2957400 865.9 19.1986 -20.056 30.5687 146.151 100.822 -13.0025 78.2325 -976.533 ENERGY: 2957400 6365.1371 12241.5859 5051.3041 243.8327 -113308.8257 1134.0946 3.4814 0.0000 34983.8513 -53285.5386 306.5067 -88269.3899 -53102.7605 307.8494 -12315.3457 -175.6168 455160.1984 13.2442 11.8394 SMD 2957500 -16.6954 -4.6865 -23.9634 0 0 -81.1587 PRESSURE: 2957500 -11224.8 29.2899 107.18 29.2899 -11549 -117.844 121.811 -156.355 -12839.5 GPRESSURE: 2957500 1062.9 -147.995 64.1287 -97.1317 902.924 -110.583 104.265 -140.987 -729.783 PRESSAVG: 2957500 770.846 -27.706 -38.2821 -27.706 214.441 90.8384 -28.267 55.9383 -1088.92 GPRESSAVG: 2957500 774.073 -22.191 -36.3751 -36.6036 211.9 108.794 -24.1936 42.1821 -1079.9 ENERGY: 2957500 6239.2451 12247.9218 4987.1388 230.9830 -113460.5370 1113.4265 4.6779 0.0000 35292.4218 -53344.7221 309.2102 -88637.1439 -53158.1229 307.7852 -11871.0940 412.0135 455483.0053 -34.5448 -31.3100 SMD 2957600 -16.3373 -4.02645 -23.7188 0 0 -166.477 PRESSURE: 2957600 -11696.8 128.608 -3.17332 128.608 -12107.9 -165.732 14.934 -209.452 -13176.5 GPRESSURE: 2957600 618.971 210.7 80.9256 2.93232 348.143 -84.3979 -66.9523 -195.563 -1047.47 PRESSAVG: 2957600 771.111 14.4872 24.7098 14.4872 148.014 85.792 44.0112 41.908 -964.049 GPRESSAVG: 2957600 770.773 19.0951 28.5198 15.495 146.935 79.5047 49.2796 47.0434 -969.606 ENERGY: 2957600 6431.1544 12132.5839 4958.9407 242.7015 -113393.2077 1168.2289 6.3437 0.0000 35111.5757 -53341.6790 307.6258 -88453.2547 -53157.3728 307.8419 -12327.0896 -26.7836 455747.2914 -14.9749 -17.2995 SMD 2957700 -15.7218 -3.67806 -23.5725 0 0 -217.634 PRESSURE: 2957700 -11711 75.3668 115.077 75.3668 -12429.6 -333.302 120.675 -370.018 -13627.8 GPRESSURE: 2957700 276.28 119.744 -163.702 5.35134 59.9344 -176.663 137.722 -222.839 -1263.31 PRESSAVG: 2957700 785.423 86.0772 -13.3979 86.0772 290.686 -61.6979 -2.47398 -102.99 -1054.06 GPRESSAVG: 2957700 778.056 78.4889 -17.3906 86.1068 291.296 -62.4686 -10.707 -103.736 -1053.97 ENERGY: 2957700 6461.8458 12070.6274 5014.1349 241.4621 -113462.6738 1084.1451 3.6551 0.0000 35322.8902 -53263.9132 309.4772 -88586.8034 -53075.6302 308.5221 -12589.4862 -309.0309 455169.0019 7.3497 5.1256 SMD 2957800 -15.7196 -3.48371 -23.1641 0 0 -359.858 PRESSURE: 2957800 -10319.1 178.631 69.8757 178.631 -11897.6 -260.066 79.3021 -279.588 -12992.3 GPRESSURE: 2957800 1454.07 16.4563 -57.3171 88.8247 385.235 -156.999 -54.6907 -125.654 -841.297 PRESSAVG: 2957800 952.312 114.433 13.3834 114.433 266.335 -113.704 24.7953 -136.735 -1205.17 GPRESSAVG: 2957800 953.999 115.971 15.0079 122.953 265.008 -119.643 19.9521 -124.557 -1194.94 ENERGY: 2957800 6395.0648 12171.3723 5007.1998 248.1817 -113351.6589 1225.0115 1.5427 0.0000 35001.7901 -53301.4962 306.6639 -88303.2863 -53119.0852 308.4720 -11736.3479 332.6686 454545.3136 4.4910 8.0226 SMD 2957900 -16.2043 -3.44848 -23.2957 0 0 -314.507 PRESSURE: 2957900 -11441.7 -113.125 379.362 -113.125 -12292.1 91.2652 386.834 68.8991 -13724.8 GPRESSURE: 2957900 689.478 -91.0158 194.05 -201.529 -263.527 112.476 97.5075 79.3557 -1627.65 PRESSAVG: 2957900 856.697 95.2265 89.5748 95.2265 256.007 -20.5904 94.5635 -43.9829 -1144.43 GPRESSAVG: 2957900 862.842 92.8578 88.8563 91.6155 257.97 -23.9239 94.4546 -40.0599 -1148.44 ENERGY: 2957900 6318.1143 12161.2235 5012.2849 240.4619 -113275.2012 871.3970 1.6597 0.0000 35466.1043 -53203.9556 310.7319 -88670.0598 -53009.7028 308.3241 -12486.2203 -400.5675 456339.4233 -10.5765 -9.2101 SMD 2958000 -16.3944 -3.75354 -23.2168 0 0 -342.243 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2958000 -11311.6 105.335 201.605 105.335 -11691.4 -305.37 208.322 -331.169 -12998.6 GPRESSURE: 2958000 765.66 167.171 168.013 291.073 450.943 -162.481 195.744 -188.586 -1058.33 PRESSAVG: 2958000 861.761 2.4578 105.312 2.4578 371.262 -101.344 112.902 -126.865 -1154.13 GPRESSAVG: 2958000 865.176 5.59201 112.816 0.113862 368.312 -96.2824 115.252 -129.392 -1152.28 TIMING: 2958000 CPU: 38970.9, 0.0229418/step Wall: 38970.9, 0.0229418/step, 27.4091 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2958000 6432.0120 12220.9193 4964.2473 239.0977 -113506.3105 1254.2978 2.2469 0.0000 35250.7749 -53142.7146 308.8454 -88393.4896 -52960.7173 309.1416 -12000.5225 52.7569 457060.6546 26.2961 27.0687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2958000 WRITING COORDINATES TO DCD FILE AT STEP 2958000 WRITING COORDINATES TO RESTART FILE AT STEP 2958000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2958000 FINISHED WRITING RESTART VELOCITIES SMD 2958100 -16.5103 -3.81269 -23.1508 0 0 -365.546 PRESSURE: 2958100 -10958.4 -174.093 -25.7473 -174.093 -11367 -83.06 -18.8013 -106.912 -13095.7 GPRESSURE: 2958100 1152.47 14.5052 -27.92 57.621 846.623 -94.7146 48.7224 -110.452 -834.83 PRESSAVG: 2958100 809.175 52.0476 -43.0535 52.0476 327.572 -114.863 -35.8371 -138.534 -1146.78 GPRESSAVG: 2958100 815.229 60.2258 -51.1761 64.9866 332.051 -116.045 -33.5154 -149.667 -1146.68 ENERGY: 2958100 6370.1317 12341.3193 4942.5199 233.6874 -113415.2068 1359.6315 2.2477 0.0000 35133.1978 -53032.4715 307.8152 -88165.6693 -52853.9800 309.2418 -11807.0163 388.0884 457030.2389 -3.3450 0.1987 SMD 2958200 -16.7563 -3.95753 -23.5528 0 0 -226.233 PRESSURE: 2958200 -12403.3 -104.664 -9.26048 -104.664 -12147.5 117.8 -2.01762 90.9708 -13469.9 GPRESSURE: 2958200 52.7916 -114.353 -189.67 -108.649 45.8414 45.1662 -107.281 34.7288 -1348.58 PRESSAVG: 2958200 706.308 -23.1699 134.972 -23.1699 424.29 37.0867 143.865 13.0664 -1205.58 GPRESSAVG: 2958200 708.634 -41.6381 132.437 -28.3776 415.68 40.4139 144.977 9.62523 -1205.87 ENERGY: 2958200 6425.1597 12201.9012 5020.3922 237.9871 -113182.0581 1074.5241 3.4655 0.0000 35168.6835 -53049.9449 308.1261 -88218.6283 -52864.1707 309.4451 -12673.5984 -416.6488 456559.7237 -24.9934 -27.1859 SMD 2958300 -17.2541 -4.26204 -23.5467 0 0 -228.697 PRESSURE: 2958300 -12556.5 -98.7288 376.729 -98.7288 -12618.8 143.324 378.109 115.674 -13582.1 GPRESSURE: 2958300 -230.803 85.2751 70.1245 245.665 -93.7958 58.535 112.342 72.7695 -1341.29 PRESSAVG: 2958300 676.298 -95.0348 13.4999 -95.0348 440.511 76.9927 18.3957 51.9534 -1048.67 GPRESSAVG: 2958300 668.142 -86.5491 10.6368 -98.1807 441.936 74.8963 25.3653 49.27 -1045.97 ENERGY: 2958300 6479.4227 12206.9519 5005.6608 263.9521 -113198.9335 1030.7573 2.4576 0.0000 35204.9250 -53004.8061 308.4437 -88209.7311 -52816.4189 308.6109 -12919.1322 -555.2963 457207.6671 22.7126 21.3687 SMD 2958400 -17.1591 -4.37796 -23.5117 0 0 -241.202 PRESSURE: 2958400 -12083.8 -132.133 178.202 -132.133 -11626.4 45.2951 181.585 40.8377 -13554.9 GPRESSURE: 2958400 671.958 -110.712 -45.9798 -41.154 414.061 -92.3694 -150.246 137.632 -1112.62 PRESSAVG: 2958400 658.646 -165.332 187.439 -165.332 425.006 14.275 188.481 0.712543 -978.158 GPRESSAVG: 2958400 657.638 -170.779 189.298 -168.724 420.123 15.5845 182.752 3.73521 -981.14 ENERGY: 2958400 6444.8443 12385.6218 5009.2932 233.1423 -113346.0005 1197.2345 1.0179 0.0000 35106.1462 -52968.7003 307.5782 -88074.8465 -52784.9864 308.9336 -12421.6926 -8.8685 456854.0287 35.1647 32.2068 SMD 2958500 -16.5705 -4.27317 -23.9401 0 0 -92.7214 PRESSURE: 2958500 -11130.1 -197.227 263.933 -197.227 -11533 -155.685 274.802 -168.012 -12941.2 GPRESSURE: 2958500 870.667 -137.386 3.53919 148.814 444.067 -13.4178 32.7988 139.431 -691.628 PRESSAVG: 2958500 693.325 -115.132 83.313 -115.132 242.787 69.4532 88.2481 60.5366 -1040.84 GPRESSAVG: 2958500 684.728 -112.614 75.0993 -114.155 249.032 78.121 90.8089 64.7923 -1040.65 ENERGY: 2958500 6454.7893 12300.3544 5032.3031 245.3054 -113456.9947 1356.1775 2.4974 0.0000 35086.8479 -52978.7198 307.4091 -88065.5677 -52795.8520 309.1164 -11868.1120 207.7020 457996.4540 -34.9102 -35.6305 SMD 2958600 -16.3173 -4.09781 -24.2464 0 -0 13.3507 PRESSURE: 2958600 -11984.6 -181.708 268.571 -181.708 -11968 173.161 279.038 166.36 -13218.9 GPRESSURE: 2958600 567.619 -70.6443 10.1659 -122.652 -5.17406 265.633 107.599 313.743 -1012.28 PRESSAVG: 2958600 782.34 -110.436 102.282 -110.436 332.85 25.5122 112.594 12.743 -996.702 GPRESSAVG: 2958600 790.419 -103.01 118.163 -107.916 331.655 17.9642 109.11 15.663 -1004.5 ENERGY: 2958600 6396.5440 12248.2282 5003.0981 229.8963 -113286.4198 1192.5673 3.0903 0.0000 35300.1274 -52912.8682 309.2778 -88212.9956 -52725.2042 309.9175 -12390.5049 -149.9435 457520.4476 39.4960 39.1914 SMD 2958700 -16.5937 -4.27259 -24.2187 0 -0 3.37612 PRESSURE: 2958700 -11128.9 176.077 201.773 176.077 -11599.4 -17.1939 213.167 -27.5194 -13036.2 GPRESSURE: 2958700 1082.07 63.1455 208.008 128.148 399.5 35.1294 36.6237 -90.0863 -1004.34 PRESSAVG: 2958700 701.017 -82.2133 131.411 -82.2133 327.823 15.7125 141.867 11.7556 -1090.72 GPRESSAVG: 2958700 704.223 -80.3121 132.949 -81.862 329.33 8.42684 147.776 0.210099 -1085.59 ENERGY: 2958700 6420.0143 12292.9752 5015.9143 272.4526 -113183.2123 1171.5964 2.9110 0.0000 35160.6580 -52846.6905 308.0558 -88007.3485 -52658.1945 308.9239 -11921.5175 159.0777 457366.2930 -20.6270 -17.3460 SMD 2958800 -16.937 -4.47547 -24.2733 0 -0 21.9737 PRESSURE: 2958800 -11597.8 382.216 74.4652 382.216 -11958.8 207.198 85.7125 196.537 -12991.7 GPRESSURE: 2958800 513.493 203.663 41.2998 276.864 41.2646 230.215 85.2267 141.757 -1313.76 PRESSAVG: 2958800 735.499 12.6747 172.495 12.6747 495.14 20.1384 183.326 7.42736 -1135.88 GPRESSAVG: 2958800 727.699 9.8138 169.123 6.17557 495.862 29.1305 181.321 11.5406 -1148.59 ENERGY: 2958800 6422.4718 12257.6634 4996.7844 243.9566 -113343.8736 1196.9679 2.8203 0.0000 35363.5368 -52859.6724 309.8333 -88223.2092 -52667.4279 309.3802 -12182.7532 -253.0023 457476.7167 31.5877 24.9906 SMD 2958900 -16.9971 -4.19842 -24.3538 0 -0 49.5982 PRESSURE: 2958900 -11254.2 9.11029 59.7586 9.11029 -11805 -116.744 61.4716 -127.704 -12747.4 GPRESSURE: 2958900 743.484 100.117 224.678 100.122 670.5 -156.503 154.91 -18.7928 -669.744 PRESSAVG: 2958900 675.18 10.4891 79.4967 10.4891 422.418 39.508 85.4416 29.3445 -1139.37 GPRESSAVG: 2958900 671.029 20.9607 81.8613 6.98605 430.393 39.0302 91.0807 34.6103 -1130.98 ENERGY: 2958900 6482.3951 12209.8747 4976.0931 255.2442 -113671.2226 1479.8104 1.7604 0.0000 35417.7085 -52848.3362 310.3079 -88266.0447 -52663.7069 310.1199 -11935.5384 248.0800 456390.0577 -13.9240 -9.8512 SMD 2959000 -17.2274 -4.39462 -24.4789 0 -0 92.7096 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2959000 -11078.6 139.567 -204.22 139.567 -11906.4 271.345 -206.194 267.461 -13285.1 GPRESSURE: 2959000 917.131 144.06 -242.403 102.526 389.981 262.484 -231.311 203.491 -1203.66 PRESSAVG: 2959000 731.63 97.1691 13.3092 97.1691 402.137 79.6738 13.8782 71.6959 -1129.29 GPRESSAVG: 2959000 745.155 95.1869 5.28468 111.478 392.914 73.5067 12.4638 74.4934 -1121.98 TIMING: 2959000 CPU: 38993.8, 0.0229285/step Wall: 38993.8, 0.0229285/step, 27.3868 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2959000 6469.5626 12285.5205 5000.0006 248.1999 -113379.1259 1247.6004 1.7650 0.0000 35253.5418 -52872.9351 308.8696 -88126.4770 -52684.9413 310.1217 -12090.0352 34.4833 457517.0269 1.4915 5.3645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2959000 WRITING COORDINATES TO DCD FILE AT STEP 2959000 WRITING COORDINATES TO RESTART FILE AT STEP 2959000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2959000 FINISHED WRITING RESTART VELOCITIES SMD 2959100 -17.0455 -4.65637 -24.5946 0 -0 132.57 PRESSURE: 2959100 -10488.8 -552.148 404.423 -552.148 -12042.7 158.211 391.43 140.562 -12919.7 GPRESSURE: 2959100 1258.36 -453.279 425.604 -239.008 369.286 271.763 328.022 172.125 -870.709 PRESSAVG: 2959100 817.854 -40.4318 37.3824 -40.4318 367.088 100.642 28.6438 92.1561 -1090.19 GPRESSAVG: 2959100 814.391 -49.6715 37.8345 -31.1332 363.724 110.634 17.9943 85.7795 -1098.08 ENERGY: 2959100 6499.9463 12156.7129 4975.0723 252.8248 -113446.9964 1436.4383 4.2706 0.0000 35170.8303 -52950.9010 308.1449 -88121.7313 -52761.5755 309.9558 -11817.0462 252.3111 456218.7699 31.5833 26.6784 SMD 2959200 -16.5819 -4.88454 -24.368 0 -0 53.4842 PRESSURE: 2959200 -11300 12.2721 83.833 12.2721 -11411.1 -600.849 80.3217 -608.369 -13558.9 GPRESSURE: 2959200 763.248 61.0586 145.269 58.3946 772.903 -329.124 99.3284 -530.474 -1234.15 PRESSAVG: 2959200 778.98 -72.4819 97.8136 -72.4819 341.599 -21.0132 91.289 -35.6333 -1175.48 GPRESSAVG: 2959200 780.091 -72.8173 97.241 -84.0918 349.566 -23.711 89.9696 -37.2745 -1174.8 ENERGY: 2959200 6478.7044 12295.9466 5048.7991 263.7585 -113307.6368 1268.4895 3.2385 0.0000 35146.4694 -52802.2309 307.9315 -87948.7003 -52615.2229 309.4718 -12089.9913 100.6676 457624.4553 -18.2990 -15.0492 LDB: ============= START OF LOAD BALANCING ============== 39006 LDB: ============== END OF LOAD BALANCING =============== 39006 SMD 2959300 -16.4725 -4.77718 -24.1491 0 0 -22.884 PRESSURE: 2959300 -11654.1 -153.052 352.899 -153.052 -11381.3 44.2876 347.812 30.7673 -13415.5 GPRESSURE: 2959300 526.179 -85.4064 27.0455 -49.5708 654.919 2.37758 139.406 -1.39426 -1298.27 PRESSAVG: 2959300 644.291 -74.4229 128.739 -74.4229 464.562 -133.423 123.827 -144.751 -1089.55 GPRESSAVG: 2959300 646.711 -69.5026 132.788 -79.0536 461.293 -142.273 122.868 -140.099 -1075.72 ENERGY: 2959300 6325.6311 12316.1828 5043.9449 249.8155 -113403.2555 1326.8548 2.5206 0.0000 35365.4869 -52772.8188 309.8504 -88138.3057 -52583.5956 310.2548 -12150.2870 -39.0583 456700.9463 6.4333 10.7603 LDB: ============= START OF LOAD BALANCING ============== 39008.3 LDB: TIME 39008.3 LOAD: AVG 1.50803 MAX 1.55358 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22452 LDB: TIME 39008.3 LOAD: AVG 1.50803 MAX 1.55358 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22452 LDB: ============== END OF LOAD BALANCING =============== 39008.3 SMD 2959400 -16.5658 -4.86904 -24.2415 0 -0 8.84265 PRESSURE: 2959400 -11171.4 -162.156 -99.8326 -162.156 -11263.1 -59.3268 -101.094 -70.1396 -13406.6 GPRESSURE: 2959400 1042.03 -118.291 -110.299 -90.6994 798.345 -57.5321 30.4486 -8.70751 -1373.42 PRESSAVG: 2959400 742.577 -123.122 116.572 -123.122 445.932 6.20083 112.357 -7.71233 -1113.95 GPRESSAVG: 2959400 749.425 -131.016 113.074 -113.112 437.808 16.2231 122.508 -3.18442 -1124.04 ENERGY: 2959400 6370.2369 12325.4330 5006.9426 235.7897 -113463.1221 1463.4207 2.2552 0.0000 35323.9095 -52735.1345 309.4861 -88059.0440 -52551.1538 310.6574 -11947.0460 155.6541 456980.4007 24.8543 21.0644 SMD 2959500 -16.3997 -4.93595 -24.842 0 -0 217.114 PRESSURE: 2959500 -11505.7 -285.439 135.058 -285.439 -12023.8 141.233 124.652 150.866 -12644.8 GPRESSURE: 2959500 923.095 -15.6177 53.8205 -272.014 359.155 105.451 47.7209 240.224 -488.722 PRESSAVG: 2959500 749.513 -91.7865 146.352 -91.7865 331.334 22.9852 143.315 22.2562 -1079.63 GPRESSAVG: 2959500 746.366 -102.614 144.99 -95.7271 329.265 14.0991 130.461 22.5038 -1084.89 ENERGY: 2959500 6430.6191 12166.3502 5064.3401 274.4381 -113495.3196 1389.9670 3.1248 0.0000 35526.4566 -52640.0237 311.2607 -88166.4803 -52451.3880 310.7193 -12058.0883 264.5093 455755.3168 0.4074 -3.0877 SMD 2959600 -16.2808 -4.77386 -24.7507 0 -0 185.05 PRESSURE: 2959600 -11666.7 39.7576 -171.287 39.7576 -11921.6 62.8372 -180.096 71.813 -13407.3 GPRESSURE: 2959600 542.16 23.896 141.084 111.931 32.049 17.3253 -81.0648 69.2898 -1223.1 PRESSAVG: 2959600 611.929 -50.4708 75.0171 -50.4708 359.248 162.054 64.0103 171.455 -1024.75 GPRESSAVG: 2959600 604.001 -35.0595 81.2642 -45.4764 356.144 148.247 75.3552 172.238 -1018.83 ENERGY: 2959600 6375.4748 12221.1560 5019.1631 247.5083 -113520.0901 1348.1183 4.0259 0.0000 35622.7992 -52681.8445 312.1048 -88304.6437 -52495.1471 311.7697 -12331.8461 -216.2972 455459.6951 -17.8582 -19.5605 SMD 2959700 -16.3527 -4.82654 -24.5442 0 -0 112.982 PRESSURE: 2959700 -11931.2 -301.792 248.014 -301.792 -11473.3 337.038 248.166 335.369 -13621.3 GPRESSURE: 2959700 817.889 -253.287 198.175 -251.112 206.536 151.48 -5.4699 290.189 -1303.05 PRESSAVG: 2959700 743.342 -35.9512 70.3976 -35.9512 457.648 157.774 64.8979 161.452 -1124.59 GPRESSAVG: 2959700 737.426 -33.086 64.695 -46.9087 460.682 172.629 64.5492 162.566 -1126.09 ENERGY: 2959700 6434.6194 12129.3565 5035.6011 240.6977 -113291.2621 1203.1016 3.2795 0.0000 35491.7390 -52752.8672 310.9565 -88244.6063 -52561.6437 310.2781 -12341.9212 -92.8739 456373.9747 25.4670 24.0051 SMD 2959800 -16.5528 -4.75617 -24.1747 0 0 -15.7518 PRESSURE: 2959800 -11149.4 -49.8787 304.802 -49.8787 -10976.8 175.414 301.124 167.699 -13216.3 GPRESSURE: 2959800 943.692 -17.9638 89.3059 -7.72913 958.995 183.765 150.348 151.096 -1067.27 PRESSAVG: 2959800 708.471 22.7274 176.1 22.7274 376.893 118.813 177.475 113.889 -1122.18 GPRESSAVG: 2959800 714.665 5.14459 177.91 36.1136 387.155 130.81 164.862 114.775 -1123.62 ENERGY: 2959800 6339.0318 12411.4329 5021.2283 274.0442 -113132.4855 1175.5365 2.1945 0.0000 35288.3465 -52620.6707 309.1745 -87909.0172 -52430.0103 310.1063 -11780.8305 278.4724 456451.0805 -12.2732 -7.2654 SMD 2959900 -16.4824 -4.95159 -24.3042 0 -0 28.9019 PRESSURE: 2959900 -11149.2 -85.9792 -159.696 -85.9792 -12093.4 155.533 -158.162 148.605 -12976.8 GPRESSURE: 2959900 781.872 114.692 -61.7648 -16.9586 -56.0979 223.302 -53.8739 192.566 -1143.43 PRESSAVG: 2959900 820.549 46.3241 21.5512 46.3241 360.651 157.075 20.0618 146.755 -1245.74 GPRESSAVG: 2959900 822.64 49.7344 21.9812 39.5424 360.423 133.981 30.8061 149.145 -1242.45 ENERGY: 2959900 6426.5267 12259.0931 5060.8094 241.2648 -113293.8683 1165.9904 1.8930 0.0000 35478.8883 -52659.4026 310.8440 -88138.2909 -52469.0553 310.7358 -12073.1393 -139.2189 457148.6763 -21.5130 -19.7956 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2960000 -16.4665 -5.25103 -24.523 0 -0 104.568 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2960000 -11155.8 -121.966 250.95 -121.966 -11517.4 187.846 249.033 181.299 -12984.4 GPRESSURE: 2960000 1082.55 -55.4016 278.011 -111.469 837.065 314.923 281.539 150.117 -586.941 PRESSAVG: 2960000 677.942 46.4582 101.327 46.4582 434.628 -4.61557 97.9501 -9.3917 -1050.01 GPRESSAVG: 2960000 671.959 61.0357 105.216 38.3325 430.375 7.4864 96.1774 -15.5451 -1042.62 TIMING: 2960000 CPU: 39016.8, 0.023012/step Wall: 39016.8, 0.023012/step, 27.4801 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960000 6444.1836 12082.7365 5056.0393 262.3988 -113402.3713 1579.9786 1.7406 0.0000 35297.9457 -52677.3482 309.2586 -87975.2939 -52500.4811 311.0007 -11885.8730 444.2242 456486.3484 20.8531 19.9044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2960000 WRITING COORDINATES TO DCD FILE AT STEP 2960000 WRITING COORDINATES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART VELOCITIES SMD 2960100 -16.7787 -5.07616 -24.2013 0 0 -7.54797 PRESSURE: 2960100 -11394.9 290.641 166.972 290.641 -11611.1 258.11 169.057 250.183 -13648 GPRESSURE: 2960100 455.771 -7.65365 86.5233 16.8901 169.835 85.7554 414.373 -18.9058 -1586.73 PRESSAVG: 2960100 707.277 5.32396 115.888 5.32396 395.843 126.265 116.24 120.035 -1101.08 GPRESSAVG: 2960100 713.01 -16.3474 104.699 13.1492 399.219 125.338 123.661 126.232 -1107.42 ENERGY: 2960100 6507.3110 12364.9595 5025.9482 241.8110 -113336.3632 1307.4801 1.5356 0.0000 35269.4853 -52617.8326 309.0093 -87887.3179 -52437.7699 309.9759 -12218.0296 -320.3730 456801.8302 0.6802 1.6024 SMD 2960200 -16.8809 -4.4905 -24.1359 0 0 -30.6113 PRESSURE: 2960200 -11606.4 263.121 169.269 263.121 -11702 -414.294 172.914 -422.827 -12789.4 GPRESSURE: 2960200 561.016 294.521 50.4422 149.94 301.125 -361.318 233.586 -243.696 -603.077 PRESSAVG: 2960200 684.854 48.6171 146.011 48.6171 504.162 0.748697 150.533 -5.82574 -1177.93 GPRESSAVG: 2960200 686.542 60.1844 143.328 37.3429 504.968 4.98356 145.365 -10.4456 -1180.9 ENERGY: 2960200 6493.1210 12249.6616 5046.2408 253.4483 -113168.8162 1203.5425 1.5753 0.0000 35246.1720 -52675.0547 308.8050 -87921.2267 -52493.4847 310.5412 -12032.6237 86.3544 455307.8908 3.6960 3.5367 SMD 2960300 -16.8067 -4.49475 -24.1809 0 0 -15.3044 PRESSURE: 2960300 -11390.1 228.022 -170.233 228.022 -12037.9 238.5 -167.739 236.964 -13067.4 GPRESSURE: 2960300 1009.89 39.6254 -8.12902 196.77 366.83 106.119 0.958724 109.351 -772.528 PRESSAVG: 2960300 667.212 11.4396 71.6244 11.4396 356.247 1.0766 74.0971 -4.81672 -1136.14 GPRESSAVG: 2960300 665.794 14.8182 87.8349 12.196 355.002 -3.85648 72.5782 1.75423 -1130.53 ENERGY: 2960300 6401.5462 12285.1271 5085.9799 273.4981 -113114.2218 1105.8862 1.6723 0.0000 35214.7010 -52745.8109 308.5293 -87960.5120 -52556.8691 310.3812 -12165.1192 201.3990 456351.9861 -37.5611 -36.5792 SMD 2960400 -17.0144 -4.59382 -24.0794 0 0 -50.9418 PRESSURE: 2960400 -11740.1 -81.4876 177.995 -81.4876 -11831.3 7.17681 184.166 1.9096 -13452.8 GPRESSURE: 2960400 715.534 -266.606 -49.4303 -122.281 463.465 135.198 144.242 -54.0168 -1345.88 PRESSAVG: 2960400 762.545 8.44257 45.7877 8.44257 415.295 91.3747 49.6713 90.2431 -1098.96 GPRESSAVG: 2960400 749.875 10.438 36.5469 22.0462 413.791 100.541 56.5976 76.9968 -1096.17 ENERGY: 2960400 6468.4277 12267.9356 4971.8952 252.0522 -113264.6518 1210.0185 1.7731 0.0000 35295.2760 -52797.2734 309.2353 -88092.5494 -52619.5743 309.6161 -12341.3820 -55.6281 455412.7160 26.2935 22.4995 SMD 2960500 -17.3453 -4.68498 -23.9359 0 0 -101.126 PRESSURE: 2960500 -11105.5 75.9565 -59.8604 75.9565 -11620.1 -244.728 -53.9653 -268.957 -13266.5 GPRESSURE: 2960500 1035.46 23.5208 -13.9717 110.195 689.206 -97.7958 -103.379 55.0003 -783.364 PRESSAVG: 2960500 761.791 85.8503 -2.52461 85.8503 357.759 62.5115 2.15265 46.4242 -1156.17 GPRESSAVG: 2960500 768.927 84.2747 1.72201 78.6657 351.293 61.725 -6.82181 47.2327 -1155.31 ENERGY: 2960500 6377.7973 12223.9575 5038.3227 245.2052 -113448.3775 1553.2942 1.8045 0.0000 35226.1020 -52781.8941 308.6292 -88007.9961 -52597.0446 309.3860 -11997.3553 313.7677 455458.2277 -12.2082 -11.6955 SMD 2960600 -17.4979 -4.67504 -24.131 0 0 -33.7038 PRESSURE: 2960600 -11104.9 112.363 -7.3607 112.363 -12187.8 -96.9452 -6.39742 -114.755 -13416.6 GPRESSURE: 2960600 901.931 161.618 99.644 109.053 285.834 -0.237325 -184.674 131.896 -1165.89 PRESSAVG: 2960600 744.934 24.942 111.284 24.942 311.942 -62.836 115.891 -82.6333 -1039.49 GPRESSAVG: 2960600 747.013 21.7108 106.397 19.2458 319.284 -70.7854 122.057 -64.7357 -1047.75 ENERGY: 2960600 6481.4040 12185.0550 5052.6865 246.9059 -113087.9201 1069.2281 1.6734 0.0000 35259.8342 -52791.1330 308.9247 -88050.9672 -52602.2674 309.0396 -12236.4629 7.2919 456696.3095 5.7952 6.1831 SMD 2960700 -17.2696 -4.88528 -24.3531 0 -0 43.1195 PRESSURE: 2960700 -11523.5 -80.5015 -149.5 -80.5015 -11464.2 -171.954 -143.926 -175.762 -13554.3 GPRESSURE: 2960700 571.246 -164.482 -117.212 -391.31 583.798 -58.1984 -188.116 -145.266 -1403.76 PRESSAVG: 2960700 719.645 -84.3429 6.54261 -84.3429 357.719 -108.294 7.27351 -119.69 -1089.32 GPRESSAVG: 2960700 718.072 -75.8091 24.5176 -72.8161 350.219 -103.566 5.32357 -132.005 -1088.24 ENERGY: 2960700 6400.9024 12300.7142 4992.3707 243.5764 -113522.7490 1362.2947 1.7818 0.0000 35284.5326 -52936.5762 309.1411 -88221.1088 -52748.8068 309.5182 -12180.6477 -82.9059 455889.8222 -3.9839 -6.6482 SMD 2960800 -16.9319 -5.05828 -24.3621 0 -0 45.8907 PRESSURE: 2960800 -11409.6 -175.272 199.997 -175.272 -11454.2 -303.002 210.868 -305.785 -13341.3 GPRESSURE: 2960800 762.986 -54.4158 -126.098 -135.879 494.167 -160.391 240.244 -223.481 -1233.93 PRESSAVG: 2960800 711.983 14.2385 135.161 14.2385 375.635 -105.231 145.323 -108.94 -1083.47 GPRESSAVG: 2960800 708.567 7.50049 122.297 10.9372 387.583 -110.292 148.96 -112.853 -1083.36 ENERGY: 2960800 6514.1646 12175.2470 4952.9637 217.5355 -113385.1011 1234.0145 1.9491 0.0000 35349.7652 -52939.4616 309.7127 -88289.2268 -52753.7945 309.5521 -12068.3757 7.7399 456529.0567 1.3821 4.2629 SMD 2960900 -16.5082 -4.85268 -24.3276 0 -0 33.5705 PRESSURE: 2960900 -11479.4 -279.948 -7.47604 -279.948 -11501.6 -376.838 -2.72957 -398.367 -13032.6 GPRESSURE: 2960900 500.038 -38.7588 34.0294 10.5691 562.595 -151.649 -179.263 -261.477 -1059.87 PRESSAVG: 2960900 699.41 -39.5197 -70.4295 -39.5197 481.232 -207.248 -64.3802 -222.117 -1158.66 GPRESSAVG: 2960900 704.95 -37.3666 -67.9955 -40.5534 479.298 -210.969 -75.3157 -220.973 -1153.81 ENERGY: 2960900 6412.0806 12224.0030 5029.4639 258.1977 -113380.2327 1205.2984 2.2135 0.0000 35200.8748 -53048.1009 308.4082 -88248.9757 -52856.7790 308.9813 -12004.5621 0.9206 456626.8747 7.3281 10.1446 SMD 2961000 -17.1803 -4.91763 -24.61 0 -0 131.319 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2961000 -11409.2 -416.434 -52.995 -416.434 -11355.4 -243.726 -47.5296 -269.07 -13241.6 GPRESSURE: 2961000 587.135 -305.072 41.7931 -416.384 629.969 -118.821 50.1286 -248.403 -1209.18 PRESSAVG: 2961000 715.196 -101.898 78.394 -101.898 385.31 -141.166 82.9639 -161.323 -1074.55 GPRESSAVG: 2961000 710.776 -104.646 83.8554 -89.2102 390.248 -133.047 90.9616 -157.146 -1080.61 TIMING: 2961000 CPU: 39039.7, 0.0229082/step Wall: 39039.7, 0.0229082/step, 27.3499 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2961000 6461.4881 12349.0424 5041.6594 234.2617 -113640.9142 1484.7125 2.4746 0.0000 35109.5242 -52957.7514 307.6078 -88067.2756 -52774.3707 308.9438 -12002.0768 2.6415 456333.7036 8.6531 6.8037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2961000 WRITING COORDINATES TO DCD FILE AT STEP 2961000 WRITING COORDINATES TO RESTART FILE AT STEP 2961000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2961000 FINISHED WRITING RESTART VELOCITIES SMD 2961100 -16.5368 -5.05875 -24.304 0 -0 24.6571 PRESSURE: 2961100 -11597.9 82.0181 -49.2378 82.0181 -11501 -241.148 -48.4049 -252.352 -13304.6 GPRESSURE: 2961100 847.985 9.74546 -49.7257 -192.792 729.19 -139.278 -178.336 -322.456 -1084.61 PRESSAVG: 2961100 747.25 -43.8868 64.2444 -43.8868 410.44 -41.5965 67.1202 -61.9878 -1091.39 GPRESSAVG: 2961100 747.442 -40.8952 52.5152 -49.0288 414.68 -45.958 76.9655 -66.7442 -1087.63 ENERGY: 2961100 6405.6660 12204.8581 5042.3010 245.0546 -113699.6354 1510.0494 0.6412 0.0000 35346.8682 -52944.1969 309.6873 -88291.0651 -52754.2454 309.7892 -12134.4792 164.1869 456125.3777 22.0988 24.8320 SMD 2961200 -17.0207 -5.00846 -24.4267 0 -0 66.9378 PRESSURE: 2961200 -11025.2 217.901 -171.683 217.901 -11905.8 -132.557 -163.028 -136.232 -13791.2 GPRESSURE: 2961200 1058.2 105.89 -121.435 41.0758 600.464 -135.123 2.69649 -145.202 -1293.8 PRESSAVG: 2961200 806.172 -74.7731 69.3816 -74.7731 383.481 -51.3879 74.8071 -57.8054 -1229.78 GPRESSAVG: 2961200 807.516 -76.723 72.8262 -82.3422 380.119 -53.271 68.0238 -42.0435 -1231.74 ENERGY: 2961200 6378.2347 12200.7181 5066.8594 248.5528 -113398.0252 1283.7196 1.0057 0.0000 35306.5394 -52912.3954 309.3339 -88218.9348 -52718.1577 309.9649 -12240.7011 121.6205 457515.0784 -13.3756 -14.7008 SMD 2961300 -16.7577 -5.2885 -24.1469 0 0 -30.6145 PRESSURE: 2961300 -11016.1 342.675 83.267 342.675 -12048 186.614 98.2439 176.386 -12995.8 GPRESSURE: 2961300 1120.5 108.466 292.349 327.15 474.071 138.501 109.439 39.6087 -1066.47 PRESSAVG: 2961300 801.9 -28.6295 93.0121 -28.6295 492.095 -0.220611 105.867 -2.54495 -1292.94 GPRESSAVG: 2961300 802.338 -33.8112 90.0071 -26.7131 485.943 3.34178 104.676 -23.6666 -1293.31 ENERGY: 2961300 6431.6653 12251.5750 5066.3979 246.6884 -113462.0067 1327.4296 2.2132 0.0000 35154.8957 -52981.1416 308.0053 -88136.0373 -52796.4336 309.5143 -12019.9753 176.0326 456465.6204 0.3525 -1.6754 SMD 2961400 -16.2533 -5.10044 -24.5851 0 -0 121.285 PRESSURE: 2961400 -11213.5 285.918 262.203 285.918 -11618.1 -52.9582 274.164 -57.2307 -12619.5 GPRESSURE: 2961400 861.536 102.045 252.056 145.075 718.804 -188.24 127.149 -249.492 -710.137 PRESSAVG: 2961400 771.763 -114.103 109.347 -114.103 395.719 59.2944 123.912 54.5478 -1132.28 GPRESSAVG: 2961400 770.516 -108.747 98.7671 -117.053 390.107 59.1588 118.816 66.0227 -1135.59 ENERGY: 2961400 6409.9276 12269.7650 5064.3302 248.4814 -113725.8028 1489.4735 2.0412 0.0000 35323.5481 -52918.2358 309.4830 -88241.7839 -52736.9813 309.8493 -11817.0480 290.0675 456823.7071 11.7327 8.3437 SMD 2961500 -16.3508 -4.82309 -24.7075 0 -0 163.437 PRESSURE: 2961500 -11714.7 -126.378 250.916 -126.378 -11819 201.662 255.511 182.517 -13435.7 GPRESSURE: 2961500 373.905 -63.1634 130.205 74.1893 349.014 28.4864 128.211 -13.4913 -1558.78 PRESSAVG: 2961500 705.275 -9.20094 99.423 -9.20094 532.08 -119.095 104.353 -126.526 -1201.37 GPRESSAVG: 2961500 704.304 -11.7533 108.301 -3.08849 533.051 -116.654 109.554 -134.418 -1197.33 ENERGY: 2961500 6434.0809 12363.9169 5033.9246 254.3308 -113482.5047 1318.2093 1.5395 0.0000 35068.5272 -53007.9756 307.2486 -88076.5028 -52821.6361 309.0993 -12323.1035 -278.6188 457556.6040 11.9935 13.3406 SMD 2961600 -16.9402 -5.0899 -24.155 0 0 -28.83 PRESSURE: 2961600 -11154.9 -124.546 41.4174 -124.546 -11669.9 -32.4517 49.7828 -51.9857 -12866.1 GPRESSURE: 2961600 817.068 -106.285 -73.9415 -40.9506 488.213 -83.9551 -97.0261 -165.996 -879.298 PRESSAVG: 2961600 679.031 -53.5015 53.8985 -53.5015 515.172 50.0421 61.7414 31.291 -1147.48 GPRESSAVG: 2961600 680.953 -41.8109 61.2071 -63.2834 513.846 40.5207 51.329 32.0416 -1149.09 ENERGY: 2961600 6346.6022 12195.4836 5099.0548 240.0757 -113602.2602 1330.4138 2.0205 0.0000 35353.8797 -53034.7299 309.7487 -88388.6096 -52848.3464 309.4216 -11896.9979 141.9944 456987.6786 15.5730 15.2361 SMD 2961700 -17.1014 -4.84285 -23.9334 0 0 -106.158 PRESSURE: 2961700 -10786 -51.3154 -256.176 -51.3154 -11260.9 -181.352 -249.682 -205.322 -12889.9 GPRESSURE: 2961700 1130.33 -52.9374 -311.076 -109.733 878.371 148.507 -97.1426 -225.884 -554.947 PRESSAVG: 2961700 662.44 -11.7025 225.547 -11.7025 429.494 -29.5804 233.863 -52.6788 -1115.2 GPRESSAVG: 2961700 662.063 -23.737 226.065 -0.751786 432.166 -14.2917 245.469 -57.5678 -1109.48 ENERGY: 2961700 6288.1991 12343.8849 5052.3480 259.2700 -113826.1585 1628.5711 2.2595 0.0000 35232.6988 -53018.9271 308.6870 -88251.6259 -52822.4809 309.6975 -11645.6079 484.5845 457472.3723 -7.7568 -5.0848 SMD 2961800 -16.5041 -4.60096 -24.3053 0 -0 22.6908 PRESSURE: 2961800 -12245.5 -360.416 21.7447 -360.416 -12230.4 -68.2736 29.1073 -81.7545 -13389.5 GPRESSURE: 2961800 228.96 -336.464 -165.968 -287.88 -173.152 250.161 -164.44 35.8709 -1430.98 PRESSAVG: 2961800 831.518 -75.6322 27.0775 -75.6322 319.205 30.1988 35.4794 11.8023 -1087.29 GPRESSAVG: 2961800 838.532 -82.9277 25.9696 -85.3006 326.748 20.0109 40.0061 23.674 -1085.1 ENERGY: 2961800 6469.9922 12267.5177 5005.8408 245.4741 -113713.0933 1429.1857 2.1144 0.0000 35202.9026 -53090.0658 308.4259 -88292.9684 -52904.9116 309.3098 -12621.7865 -458.3919 457872.7485 21.1458 26.7267 SMD 2961900 -16.4935 -4.87148 -24.6159 0 -0 130.252 PRESSURE: 2961900 -11862.4 40.3206 148.428 40.3206 -12072.7 -189.586 151.106 -200.784 -13103.3 GPRESSURE: 2961900 741.014 135.542 229.703 76.5954 192.456 -68.404 92.7234 -166.796 -1016.19 PRESSAVG: 2961900 712.985 -55.497 -15.7078 -55.497 315.954 136.544 -12.1858 124.491 -1007.75 GPRESSAVG: 2961900 712.514 -45.8735 -18.6539 -62.7535 310.372 143.01 -15.5991 113.833 -1008.8 ENERGY: 2961900 6434.3365 12261.8601 4984.2568 257.2152 -113405.6392 1330.0552 2.4277 0.0000 35098.1419 -53037.3457 307.5081 -88135.4876 -52857.1887 308.7818 -12346.1313 -27.5736 457758.8665 7.0625 4.6938 SMD 2962000 -17.2357 -4.82253 -23.9393 0 0 -105.16 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2962000 -11504.3 30.3784 -112.305 30.3784 -12022.8 78.3167 -109.841 59.1358 -12841.5 GPRESSURE: 2962000 957.46 60.2372 121.079 -0.186093 308.679 177.175 -143.154 9.07163 -625.679 PRESSAVG: 2962000 771.181 11.1807 99.9064 11.1807 231.898 90.6753 102.127 71.7976 -953.869 GPRESSAVG: 2962000 763.76 10.1047 100.179 20.9264 232.699 80.4599 97.0245 73.9131 -962.163 TIMING: 2962000 CPU: 39062.6, 0.0228728/step Wall: 39062.6, 0.0228728/step, 27.3013 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2962000 6456.1786 12205.6103 5041.0667 246.6930 -113531.3253 1439.5726 3.9845 0.0000 35099.7847 -53038.4348 307.5225 -88138.2195 -52857.6182 308.6117 -12122.8772 213.4867 456743.5392 16.4033 11.4320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2962000 WRITING COORDINATES TO DCD FILE AT STEP 2962000 WRITING COORDINATES TO RESTART FILE AT STEP 2962000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2962000 FINISHED WRITING RESTART VELOCITIES SMD 2962100 -17.7718 -4.80848 -23.7002 0 0 -188.554 PRESSURE: 2962100 -11107.8 75.6127 -365.884 75.6127 -11753.5 215.074 -360.667 184.489 -12771 GPRESSURE: 2962100 1160.31 -104.994 -181.182 22.3914 572.895 112.378 -158.138 -42.0004 -601.367 PRESSAVG: 2962100 711.053 -88.2422 -17.8374 -88.2422 413.511 -3.64895 -13.778 -28.2914 -1091.26 GPRESSAVG: 2962100 701.165 -89.7003 -13.1547 -90.4459 417.478 10.3082 -12.1356 -34.2555 -1090.04 ENERGY: 2962100 6393.2400 12286.1504 5040.2591 239.1655 -113663.0941 1415.9025 5.6281 0.0000 35308.1108 -52974.6378 309.3477 -88282.7486 -52790.5095 308.8559 -11877.4340 377.2807 457413.0360 11.1029 9.5352 SMD 2962200 -17.6934 -4.3334 -24.1007 0 0 -49.7678 PRESSURE: 2962200 -11552.8 175.373 -5.99994 175.373 -12366.3 154.507 3.3978 127.638 -13347.2 GPRESSURE: 2962200 658.513 108.023 282.565 -37.1818 219.187 338.467 141.749 205.425 -1256.81 PRESSAVG: 2962200 634.169 -0.430519 11.8349 -0.430519 338.701 30.8999 17.1165 5.26098 -969.14 GPRESSAVG: 2962200 636.833 7.36332 11.578 -0.24217 339.131 17.8152 24.0768 11.842 -973.771 ENERGY: 2962200 6380.2954 12302.5877 4978.4157 254.5924 -113479.2973 1324.3450 4.4753 0.0000 35312.9090 -52921.6767 309.3897 -88234.5858 -52732.4626 309.2642 -12422.0822 -126.3713 458297.3611 1.2432 0.7310 SMD 2962300 -17.1753 -4.73804 -24.5919 0 -0 120.526 PRESSURE: 2962300 -11467.3 130.863 44.3742 130.863 -11525 -113.247 44.0093 -120.882 -14030 GPRESSURE: 2962300 526.467 206.914 64.7057 146.201 724.635 -86.5619 31.6019 161.406 -1529.51 PRESSAVG: 2962300 709.828 79.914 -22.159 79.914 477.542 -43.7171 -19.2206 -57.515 -1181.04 GPRESSAVG: 2962300 719.662 79.3638 -27.1496 82.8494 464.24 -40.135 -28.5363 -54.4886 -1179.64 ENERGY: 2962300 6443.1624 12215.6401 5057.5096 227.9686 -113651.1472 1417.9847 3.6699 0.0000 35374.2147 -52910.9971 309.9269 -88285.2119 -52721.0841 309.9864 -12340.7807 -92.8034 458413.1689 2.1115 1.4200 SMD 2962400 -16.8049 -4.74486 -24.6767 0 -0 149.619 PRESSURE: 2962400 -11112.2 -199.207 -176.255 -199.207 -12033.3 123.161 -173.442 113.869 -13742.7 GPRESSURE: 2962400 799.463 -51.0175 -99.6621 -191.15 -10.4316 86.4915 -208.564 63.3399 -1766.11 PRESSAVG: 2962400 758.732 83.792 -8.75818 83.792 333.178 46.0293 -8.54523 39.1373 -1130.61 GPRESSAVG: 2962400 754.777 82.8437 2.74291 75.8277 339.43 52.2495 -13.7222 30.8957 -1128.24 ENERGY: 2962400 6440.4421 12304.6340 5001.6780 220.8616 -113279.1451 1176.6475 3.9607 0.0000 35163.6040 -52967.3172 308.0816 -88130.9211 -52778.4893 309.5952 -12296.0440 -325.6940 458811.7986 -12.8998 -11.3431 SMD 2962500 -16.7544 -4.37979 -24.3465 0 -0 34.5764 PRESSURE: 2962500 -11423.3 -164.291 -172.301 -164.291 -11698.6 -19.1612 -161.76 -33.6141 -13289.3 GPRESSURE: 2962500 821.154 -159.214 -75.5443 -110.807 282.908 -10.8306 -88.5406 76.8328 -1255.89 PRESSAVG: 2962500 778.448 -72.979 -38.7464 -72.979 333.815 51.3926 -33.2515 39.3056 -1120.37 GPRESSAVG: 2962500 783.794 -70.5064 -41.8865 -58.3321 336.244 53.462 -25.2451 44.6423 -1123.89 ENERGY: 2962500 6455.7077 12298.5647 4947.0802 234.7401 -113311.1259 1271.6513 2.7854 0.0000 35166.6135 -52933.9830 308.1080 -88100.5965 -52748.9512 308.6474 -12137.0511 -50.6079 458817.5095 -2.7021 -1.2824 SMD 2962600 -16.988 -4.40311 -24.7201 0 -0 164.002 PRESSURE: 2962600 -11578 137.599 0.373887 137.599 -11448.5 -197.799 8.17772 -217.387 -13429.5 GPRESSURE: 2962600 735.934 183.318 105.362 201.173 738.404 -19.428 -66.0339 -20.1029 -1247.3 PRESSAVG: 2962600 627.194 67.585 10.044 67.585 553.21 28.5682 20.2644 9.22059 -1227.55 GPRESSAVG: 2962600 634.92 66.7117 -1.14701 61.7767 552.605 29.0482 22.4287 -2.08111 -1229.25 ENERGY: 2962600 6453.1785 12232.0328 4971.4366 238.6111 -113567.6538 1589.3023 2.3780 0.0000 35168.4360 -52912.2785 308.1240 -88080.7146 -52729.4584 309.1300 -12152.0084 75.6792 458703.5087 -15.7150 -13.9088 SMD 2962700 -16.9174 -4.05306 -24.4058 0 -0 54.4752 PRESSURE: 2962700 -11346.9 -356.293 128.405 -356.293 -11884.9 -187.023 144.654 -202.021 -13801.9 GPRESSURE: 2962700 737.205 33.4578 109.191 -227.544 263.905 48.5342 116.033 47.4008 -1780.56 PRESSAVG: 2962700 628.888 -22.7143 55.5442 -22.7143 496.33 104.433 67.5815 87.0415 -1233.5 GPRESSAVG: 2962700 620.095 -17.375 60.2523 -28.5078 489.124 104.127 63.2338 103.526 -1235.17 ENERGY: 2962700 6465.8123 12329.0146 4961.4044 256.6241 -113341.6554 1340.9397 3.2917 0.0000 35044.3992 -52940.1693 307.0372 -87984.5685 -52758.3075 309.5571 -12344.6001 -259.8158 458950.6963 -36.0945 -41.9851 SMD 2962800 -17.0458 -5.0093 -24.5894 0 -0 117.912 PRESSURE: 2962800 -10697.7 -266.754 -101.547 -266.754 -11389.6 300.485 -93.1847 290.831 -13301.6 GPRESSURE: 2962800 1353.6 -37.1368 -244.006 -305.461 745.302 383.153 -26.3393 311.667 -1234.67 PRESSAVG: 2962800 850.629 8.94311 9.2866 8.94311 507.789 31.4936 23.344 16.4891 -1270.63 GPRESSAVG: 2962800 846.003 2.14593 0.444143 17.4312 511.639 32.0956 36.3034 14.4758 -1261.88 ENERGY: 2962800 6438.5076 12186.2643 4990.0923 261.4974 -113891.1731 1665.6939 2.4244 0.0000 35444.2524 -52902.4408 310.5405 -88346.6932 -52724.8679 309.8293 -11796.3009 288.0762 457452.3824 29.2631 31.9206 SMD 2962900 -16.6904 -4.67019 -24.4413 0 -0 66.1059 PRESSURE: 2962900 -11436.1 259.886 113.225 259.886 -12064.2 373.736 120.394 364.626 -14168.9 GPRESSURE: 2962900 699.323 394.723 152.964 94.7907 293.418 250.003 16.9712 309.701 -1699.48 PRESSAVG: 2962900 778.025 127.87 -0.364233 127.87 492.252 85.1139 6.66611 74.9779 -1244.73 GPRESSAVG: 2962900 785.462 128.061 17.0439 121.825 489.728 73.9734 -6.50083 69.7007 -1239.79 ENERGY: 2962900 6389.7857 12217.5835 5032.2170 246.1702 -113535.5651 1262.5252 2.2368 0.0000 35400.1720 -52984.8746 310.1543 -88385.0466 -52802.0207 310.3667 -12556.3770 -235.5784 457491.4589 8.5145 11.8005 SMD 2963000 -17.029 -4.84257 -24.2987 0 -0 16.2107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2963000 -11359 238.704 -87.1628 238.704 -11810.4 149.375 -87.7999 137.73 -13413.6 GPRESSURE: 2963000 551.917 223.561 -48.1909 105.572 440.106 348.249 41.4806 400.953 -1290.79 PRESSAVG: 2963000 847.282 45.1863 -49.6098 45.1863 413.413 72.8 -44.3086 61.4196 -1247.02 GPRESSAVG: 2963000 840.364 43.2752 -57.8006 38.8136 424.936 67.4777 -45.9154 71.01 -1256.75 TIMING: 2963000 CPU: 39085.5, 0.0228834/step Wall: 39085.5, 0.0228834/step, 27.3075 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2963000 6384.7273 12266.3290 5096.7166 249.5386 -113550.9187 1225.4177 2.3075 0.0000 35289.9073 -53035.9747 309.1882 -88325.8820 -52841.3011 309.6300 -12194.3319 -99.5907 457438.2695 4.5572 2.8485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2963000 WRITING COORDINATES TO DCD FILE AT STEP 2963000 WRITING COORDINATES TO RESTART FILE AT STEP 2963000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2963000 FINISHED WRITING RESTART VELOCITIES SMD 2963100 -16.997 -4.48025 -24.6222 0 -0 128.262 PRESSURE: 2963100 -11385.8 -7.29954 -211.636 -7.29954 -11449.5 -204.994 -216.835 -223.567 -12627.4 GPRESSURE: 2963100 715.914 177.618 -175.906 132.029 826.027 -239.481 -66.1331 -175.208 -604.567 PRESSAVG: 2963100 743.195 -13.0861 57.7083 -13.0861 481.009 54.1939 54.3674 39.7224 -1189.95 GPRESSAVG: 2963100 746.215 -8.72053 56.5135 -13.2461 482.037 73.2552 56.1801 22.6719 -1186.43 ENERGY: 2963100 6393.2170 12266.8058 5025.0188 246.5381 -113462.9673 1473.4125 1.8120 0.0000 35045.2971 -53010.8660 307.0451 -88056.1631 -52821.6208 308.7115 -11820.8730 312.4581 456923.1591 11.4186 13.9404 SMD 2963200 -16.7304 -4.55481 -24.3425 0 -0 30.7577 PRESSURE: 2963200 -11778.6 -99.7917 -141.041 -99.7917 -11898.5 361.69 -145.652 346.997 -13277.3 GPRESSURE: 2963200 776.286 -0.706122 31.368 -203.41 420.39 244.124 -187.989 238.469 -1049.85 PRESSAVG: 2963200 632.481 -46.4738 5.57027 -46.4738 390.238 109.561 0.0703 93.5723 -1130.86 GPRESSAVG: 2963200 631.774 -48.6483 -3.56173 -30.806 386.05 89.0718 -5.24965 100.433 -1127.66 ENERGY: 2963200 6340.1585 12253.2071 5030.6006 242.8151 -113363.9066 1174.6819 2.2543 0.0000 35312.7361 -53007.4529 309.3882 -88320.1891 -52816.9825 308.5104 -12318.1395 48.9424 456761.1011 -36.0483 -36.6107 LDB: ============= START OF LOAD BALANCING ============== 39097.7 LDB: ============== END OF LOAD BALANCING =============== 39097.7 SMD 2963300 -16.5945 -4.57776 -24.2938 0 -0 13.4908 PRESSURE: 2963300 -12015.5 -164.701 -129.126 -164.701 -11912 73.2119 -120.148 63.4245 -13429.8 GPRESSURE: 2963300 344.638 102.9 -45.2676 -115.611 267.509 45.1916 157.898 35.2917 -1427.99 PRESSAVG: 2963300 616.817 -41.423 -1.4585 -41.423 483.246 61.8579 -0.245119 49.2812 -1102.15 GPRESSAVG: 2963300 619.942 -41.9615 8.94153 -45.2354 477.272 76.526 3.99034 52.2455 -1104.28 ENERGY: 2963300 6440.7220 12419.7975 5070.3357 241.0765 -113342.3286 1191.2733 2.0171 0.0000 35000.1475 -52976.9590 306.6495 -87977.1065 -52790.7687 308.3116 -12452.4267 -271.9485 457817.3633 -0.6943 -2.3541 LDB: ============= START OF LOAD BALANCING ============== 39099.9 LDB: TIME 39099.9 LOAD: AVG 1.51276 MAX 1.5533 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2311 LDB: TIME 39099.9 LOAD: AVG 1.51276 MAX 1.5533 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2311 LDB: ============== END OF LOAD BALANCING =============== 39099.9 SMD 2963400 -16.6542 -4.18257 -24.6398 0 -0 133.327 PRESSURE: 2963400 -11691.6 -89.6627 -47.8629 -89.6627 -11582.8 203.45 -37.8958 201.632 -13504.2 GPRESSURE: 2963400 726.064 -56.3884 -65.3314 -0.230446 727.94 161.905 118.78 160.741 -1190.07 PRESSAVG: 2963400 658.031 -52.33 -68.5798 -52.33 577.703 254.634 -59.7456 250.184 -1185.46 GPRESSAVG: 2963400 654.862 -47.5766 -68.8516 -59.7539 574.661 252.989 -55.5224 251.502 -1184.84 ENERGY: 2963400 6379.1450 12189.3344 5008.4607 244.7928 -113388.4185 1367.8318 2.4880 0.0000 35265.5844 -52930.7815 308.9751 -88196.3658 -52743.7115 308.7185 -12259.5265 87.9790 456584.7459 16.7586 14.8945 SMD 2963500 -16.4936 -4.34149 -24.2235 0 0 -11.6532 PRESSURE: 2963500 -11584.2 208.702 330.537 208.702 -10627.1 400.682 341.965 402.133 -13355.6 GPRESSURE: 2963500 374.299 88.6437 378.694 112.249 1016.51 195.812 300.407 269.375 -1007.71 PRESSAVG: 2963500 579.924 75.1385 -24.7739 75.1385 638.868 111.583 -11.8658 111.212 -1216.92 GPRESSAVG: 2963500 575.544 57.0954 -22.2867 69.1726 634.672 95.245 -15.5375 110.377 -1212.89 ENERGY: 2963500 6265.5142 12350.9381 5010.3452 237.5258 -113160.9106 1210.5574 2.4890 0.0000 35108.8771 -52974.6638 307.6021 -88083.5410 -52789.0328 308.8536 -11855.6731 127.6985 457797.6574 0.6226 -0.8913 SMD 2963600 -16.7193 -4.68671 -24.5595 0 -0 104.732 PRESSURE: 2963600 -11450.1 131.498 75.7708 131.498 -11284.8 -9.87563 86.6909 -12.6577 -13218.1 GPRESSURE: 2963600 675.661 -58.7008 142.868 171.53 632.69 33.6648 -24.5617 5.92759 -1114.01 PRESSAVG: 2963600 607.061 -69.8578 92.6631 -69.8578 531.318 90.7995 104.522 90.5244 -1145.77 GPRESSAVG: 2963600 616.718 -55.7653 97.6476 -66.1341 538.722 105.827 107.229 90.0283 -1149.33 ENERGY: 2963600 6368.6694 12202.2993 4975.0306 267.3449 -113604.4953 1402.5945 3.7555 0.0000 35341.4708 -53043.3302 309.6400 -88384.8010 -52852.7354 308.3820 -11984.3293 64.7793 456350.1456 -2.4630 2.0377 SMD 2963700 -16.678 -4.81659 -24.1671 0 0 -31.941 PRESSURE: 2963700 -11348.4 103.59 227.93 103.59 -11918.6 143.086 242.005 140.044 -13520.9 GPRESSURE: 2963700 466.991 -25.4998 153.317 -39.4112 71.3458 -18.2174 306.534 32.2755 -1317.2 PRESSAVG: 2963700 631.785 -39.6566 95.0792 -39.6566 449.225 113.147 105.989 112.526 -1072.01 GPRESSAVG: 2963700 631.571 -30.436 83.2929 -36.2576 449.724 118.706 104.168 107.336 -1075.38 ENERGY: 2963700 6444.1004 12247.2842 5006.5989 258.8869 -113234.3888 1092.7459 2.9479 0.0000 35051.1571 -53130.6675 307.0964 -88181.8246 -52950.4439 308.0586 -12262.6262 -259.6198 457190.9675 3.0015 1.9704 SMD 2963800 -16.7688 -4.8703 -24.5758 0 -0 109.723 PRESSURE: 2963800 -11342.9 -191.271 188.341 -191.271 -11542.7 294.481 202.46 290.68 -13557.5 GPRESSURE: 2963800 842.806 -289.582 -73.5872 -91.4 692.77 295.742 306.265 24.0492 -1143.66 PRESSAVG: 2963800 649.096 -19.4842 91.5288 -19.4842 422.235 102.442 106.175 95.2463 -1150.98 GPRESSAVG: 2963800 648.492 -27.4142 90.0036 -15.9797 424.77 100.514 111.997 100.394 -1148.31 ENERGY: 2963800 6475.2924 12276.3787 4991.3533 245.9684 -113578.2586 1359.6957 3.4860 0.0000 35190.9906 -53035.0934 308.3216 -88226.0840 -52852.7778 308.5307 -12147.6922 130.6384 456354.8782 -26.5493 -25.0168 SMD 2963900 -17.1196 -4.50235 -24.3988 0 -0 47.8795 PRESSURE: 2963900 -11351.9 88.4202 200.124 88.4202 -11340 395.515 207.351 385.671 -12920.5 GPRESSURE: 2963900 675.815 -80.9832 96.2297 28.0729 844.584 203.961 224.137 31.2483 -804.138 PRESSAVG: 2963900 705.206 68.8138 105.271 68.8138 510.915 118.532 118.5 109.673 -1215.04 GPRESSAVG: 2963900 692.837 70.5073 115.844 63.7495 520.074 116.245 104.465 98.7668 -1218.08 ENERGY: 2963900 6431.5951 12260.3503 5049.4000 233.2608 -113396.5876 1342.5779 2.3472 0.0000 35066.2183 -53010.8382 307.2284 -88077.0565 -52833.7097 308.8931 -11870.7663 238.7534 456021.4630 0.3606 -1.7228 SMD 2964000 -17.4665 -4.71406 -24.403 0 -0 48.9913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2964000 -11805.8 306.658 -19.7899 306.658 -11488.7 18.8088 -21.0572 3.15712 -12943.8 GPRESSURE: 2964000 387.163 -46.45 -128.404 110.816 418.454 -83.7927 -131.879 -81.3644 -1237 PRESSAVG: 2964000 542.583 146.971 112.77 146.971 471.675 101.163 115.465 88.5217 -1090.49 GPRESSAVG: 2964000 550.387 142.057 126.188 153.173 464.64 93.9837 114.267 91.9722 -1089.44 TIMING: 2964000 CPU: 39108.3, 0.0228889/step Wall: 39108.3, 0.0228889/step, 27.3077 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2964000 6373.9497 12138.3285 5004.3576 262.9512 -113133.0068 1212.6850 1.8330 0.0000 35113.5908 -53025.3109 307.6434 -88138.9017 -52842.0089 308.4419 -12079.4046 -143.7935 456700.3750 -25.4094 -24.8054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2964000 WRITING COORDINATES TO DCD FILE AT STEP 2964000 WRITING COORDINATES TO RESTART FILE AT STEP 2964000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2964000 FINISHED WRITING RESTART VELOCITIES SMD 2964100 -17.2069 -4.99403 -24.33 0 -0 23.2607 PRESSURE: 2964100 -11241.3 227.941 -21.5233 227.941 -11660.4 91.121 -14.7295 68.6556 -13373.8 GPRESSURE: 2964100 753.314 173.393 -142.113 139.34 436.547 -142.64 54.4711 -21.8247 -1378.09 PRESSAVG: 2964100 740.086 37.2688 95.9476 37.2688 388.159 89.7885 98.5297 69.129 -1129.3 GPRESSAVG: 2964100 738.116 41.5438 72.7533 39.2627 396.797 108.167 108.89 75.3032 -1122.44 ENERGY: 2964100 6418.0934 12269.6719 4933.9900 249.9421 -113371.0536 1208.8398 2.2811 0.0000 35206.3630 -53081.8724 308.4563 -88288.2354 -52893.1037 308.1222 -12091.8320 -62.7430 455911.7136 -0.3506 4.1582 SMD 2964200 -17.0473 -4.81341 -24.2215 0 0 -14.7725 PRESSURE: 2964200 -11239.5 -224.026 -146.442 -224.026 -12009.9 191.826 -138.579 174.999 -13187.1 GPRESSURE: 2964200 820 -215.464 -169.303 -219.866 374.7 149.64 16.8112 173.13 -1162.23 PRESSAVG: 2964200 798.621 -81.2734 -13.0279 -81.2734 423.734 64.9803 -6.34118 47.383 -1189.02 GPRESSAVG: 2964200 806.505 -80.436 -5.6536 -82.183 419.296 54.5578 -10.1847 45.482 -1192.09 ENERGY: 2964200 6322.7809 12261.7274 5065.8562 253.7847 -113261.0227 1107.3032 1.6611 0.0000 35218.2699 -53029.6393 308.5606 -88247.9092 -52838.6609 308.8544 -12145.4780 10.8222 455770.8281 11.1129 11.2357 SMD 2964300 -17.1015 -4.5819 -24.1578 0 0 -37.2398 PRESSURE: 2964300 -11837.2 -307.317 88.2202 -307.317 -12662.2 385.509 96.6451 371.196 -13992.1 GPRESSURE: 2964300 463.445 27.6834 96.7872 -346.113 -36.6901 182.742 5.60937 160.079 -1935.62 PRESSAVG: 2964300 718.562 -42.3048 85.104 -42.3048 366.383 139.979 93.1642 122.743 -1189.78 GPRESSAVG: 2964300 716.778 -36.8741 82.7161 -39.7901 364.895 145.416 96.7122 116.891 -1195.45 ENERGY: 2964300 6360.4837 12334.9372 5002.6127 263.1019 -113150.4559 995.8984 1.8195 0.0000 35136.4666 -53055.1359 307.8439 -88191.6026 -52866.8664 308.5406 -12830.5137 -502.9567 456306.3204 -34.9444 -37.9250 SMD 2964400 -17.0616 -4.70828 -24.0505 0 0 -74.8531 PRESSURE: 2964400 -11708.4 -448.544 -42.9696 -448.544 -11385.3 98.3521 -35.8627 85.3912 -12634.1 GPRESSURE: 2964400 561.005 -133.248 -51.521 -383.882 905.172 40.698 -159.487 104.417 -654.099 PRESSAVG: 2964400 602.706 -72.0129 130.031 -72.0129 470.394 176.645 135.388 163.162 -1095.98 GPRESSAVG: 2964400 601.213 -74.4106 122.044 -75.7197 472.239 173.679 142.602 173.256 -1092.6 ENERGY: 2964400 6451.4762 12227.0969 5027.6509 247.2500 -113287.0050 1263.1010 1.3565 0.0000 35039.0452 -53030.0283 306.9903 -88069.0735 -52852.7269 308.6806 -11909.2585 270.6925 455477.4980 -7.6267 -6.3831 SMD 2964500 -16.9833 -4.81817 -24.2677 0 -0 0.249614 PRESSURE: 2964500 -11610.2 -320.847 -221.364 -320.847 -11694.5 19.414 -217.325 17.8529 -12850.6 GPRESSURE: 2964500 664.246 43.1908 -254.381 -99.8173 621.896 312.171 -124.901 142.346 -874.379 PRESSAVG: 2964500 695.575 -78.0982 10.0278 -78.0982 372.333 111.872 14.2735 105.59 -1119.47 GPRESSAVG: 2964500 693.598 -96.9241 14.1868 -70.1812 364.241 114.886 20.4837 103.397 -1118.83 ENERGY: 2964500 6368.0555 12253.4592 5005.0219 258.4932 -113462.2353 1447.5545 0.9296 0.0000 35153.7865 -52974.9350 307.9956 -88128.7215 -52788.7383 308.5850 -12051.7592 137.2545 455680.2107 -17.1885 -20.3292 SMD 2964600 -16.6999 -5.36539 -24.4384 0 -0 59.1887 PRESSURE: 2964600 -11231 59.1654 147.672 59.1654 -12026.8 -68.0235 150.948 -68.919 -12651 GPRESSURE: 2964600 966.075 139.013 99.9918 93.7283 333.543 -28.5745 39.5387 -52.997 -731.913 PRESSAVG: 2964600 759.543 -104.569 56.1039 -104.569 334.374 89.9589 59.0482 90.0093 -1119.5 GPRESSAVG: 2964600 764.495 -92.1197 65.9767 -109.785 341.31 86.3536 37.3195 82.7819 -1123.71 ENERGY: 2964600 6351.4672 12263.1348 5056.6188 260.8859 -113452.8111 1429.5431 1.2911 0.0000 35142.3950 -52947.4752 307.8958 -88089.8702 -52765.6263 309.3902 -11969.6181 189.2349 455338.2964 -8.5281 -5.9686 SMD 2964700 -16.8051 -5.1624 -24.4549 0 -0 64.5942 PRESSURE: 2964700 -11371.3 -102.501 247.597 -102.501 -11411.4 140.516 248.482 131.582 -13596.5 GPRESSURE: 2964700 518.939 -239.765 279.469 -338.66 595.097 80.0813 253.581 217.906 -1485.02 PRESSAVG: 2964700 787.683 -20.3228 53.4998 -20.3228 394.639 163.364 54.3636 156.199 -1127.31 GPRESSAVG: 2964700 786.226 -21.2026 46.1358 -34.4563 395.454 155.897 62.3703 157.127 -1126.45 ENERGY: 2964700 6375.9169 12228.3074 4981.3573 232.5517 -113220.7117 1076.7197 2.1854 0.0000 35312.0349 -53011.6383 309.3821 -88323.6733 -52823.6791 309.4174 -12126.4333 -123.6618 455583.8886 18.3359 18.4113 SMD 2964800 -16.702 -5.19878 -24.6406 0 -0 128.734 PRESSURE: 2964800 -11698.5 -374.299 0.540777 -374.299 -12380.2 214.004 0.507698 207.855 -13471.5 GPRESSURE: 2964800 432.193 -329.4 165.65 -461.027 -105 58.7727 12.4096 69.1651 -1441.97 PRESSAVG: 2964800 742.484 -77.5326 133.277 -77.5326 381.483 213.084 135.035 202.617 -1205.34 GPRESSAVG: 2964800 736.192 -75.4116 136.889 -72.8676 378.946 214.565 142.364 199.038 -1201.72 ENERGY: 2964800 6338.9165 12145.7401 5026.4510 228.5574 -113251.5030 1060.6682 2.2799 0.0000 35414.5454 -53034.3444 310.2802 -88448.8898 -52850.0105 309.4416 -12516.7347 -371.5931 456939.7092 -27.1242 -28.8600 SMD 2964900 -16.8471 -4.75124 -24.7557 0 -0 168.367 PRESSURE: 2964900 -11680.2 136.423 131.129 136.423 -11698.7 -23.949 137.285 -30.4999 -13024.9 GPRESSURE: 2964900 715.066 42.4228 107.59 -35.2524 722.752 -293.898 255.163 -119.864 -728.534 PRESSAVG: 2964900 724.752 -71.4138 88.296 -71.4138 415.867 194.441 91.3389 188.249 -1182.73 GPRESSAVG: 2964900 732.192 -83.2296 89.6283 -60.2138 423.957 209.955 73.7963 189.982 -1181.52 ENERGY: 2964900 6439.3335 12132.4528 5086.4431 253.9185 -113510.0795 1401.8463 1.6883 0.0000 35191.5325 -53002.8645 308.3263 -88194.3970 -52816.6478 309.2772 -12134.5939 236.4282 456534.8071 -14.0366 -8.4559 SMD 2965000 -16.6821 -4.70389 -24.2142 0 0 -20.0649 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2965000 -11757.3 91.6073 55.4512 91.6073 -11795 -63.8602 59.4736 -76.6378 -13721.4 GPRESSURE: 2965000 301.786 193.236 157.406 134.43 251.577 -0.293932 31.4765 -161.663 -1469.3 PRESSAVG: 2965000 679.984 -5.3646 -99.2112 -5.3646 517.641 33.2465 -95.6903 24.0286 -1192.17 GPRESSAVG: 2965000 672.777 3.71581 -105.272 -12.4399 510.667 27.0507 -88.2262 35.2063 -1199.72 TIMING: 2965000 CPU: 39131.2, 0.0228886/step Wall: 39131.2, 0.0228886/step, 27.3011 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2965000 6413.4122 12206.6214 5013.2652 259.1735 -113000.2137 1063.3193 0.5276 0.0000 35041.3237 -53002.5709 307.0103 -88043.8946 -52824.6368 308.3986 -12424.5815 -305.3132 457726.0422 1.8198 -5.4260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2965000 WRITING COORDINATES TO DCD FILE AT STEP 2965000 WRITING COORDINATES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART VELOCITIES SMD 2965100 -16.8222 -4.98958 -24.1938 0 0 -27.501 PRESSURE: 2965100 -11782.8 -213.499 -153.029 -213.499 -12197.7 171.532 -149.828 164.13 -13486.2 GPRESSURE: 2965100 491.961 -157.031 -59.0741 -152.706 23.1364 142.437 108.88 -12.9898 -1243.53 PRESSAVG: 2965100 790.042 -24.0508 -96.2857 -24.0508 495.585 57.0608 -91.6157 45.5285 -1269.89 GPRESSAVG: 2965100 793.579 -19.2668 -94.8393 -24.6732 491.406 51.7719 -95.2498 34.2933 -1261.41 ENERGY: 2965100 6450.9716 12066.7448 5056.7746 265.2472 -113246.8902 1200.8242 0.6917 0.0000 35186.8071 -53018.8290 308.2849 -88205.6361 -52832.5414 308.9704 -12488.9331 -242.8102 456959.1192 5.2461 7.8568 SMD 2965200 -16.7673 -5.45423 -24.6043 0 -0 114.73 PRESSURE: 2965200 -11532 -650.722 32.3957 -650.722 -12061.9 100.359 31.4991 89.584 -13646.9 GPRESSURE: 2965200 632.183 -326.573 145.845 -397.421 202.492 232.378 162.724 -103.546 -1500.62 PRESSAVG: 2965200 796.336 -42.83 -34.2319 -42.83 399.331 73.719 -30.7453 66.0316 -1137.2 GPRESSAVG: 2965200 793.206 -48.2015 -34.291 -39.9005 403.022 72.9705 -26.9757 68.125 -1137.17 ENERGY: 2965200 6368.7782 12132.1878 5043.0817 250.5408 -113453.7821 1264.4292 1.2312 0.0000 35289.5747 -53103.9586 309.1853 -88393.5332 -52919.5772 308.9326 -12413.5878 -221.9829 455712.7604 19.4881 19.6867 SMD 2965300 -16.66 -5.36278 -24.3266 0 -0 17.9137 PRESSURE: 2965300 -11209.9 -325.977 -146.714 -325.977 -11977.4 -237.801 -140.323 -243.69 -13532.4 GPRESSURE: 2965300 821.278 -187.931 -210.036 -127.219 409.264 -70.9598 25.5695 -93.412 -1401.76 PRESSAVG: 2965300 826.83 -120.802 -171.866 -120.802 371.665 -7.64555 -170.522 -14.0886 -1185.58 GPRESSAVG: 2965300 821.178 -125.212 -169.656 -111.596 382.836 5.15887 -168.322 -13.5329 -1194.65 ENERGY: 2965300 6407.3869 12186.3014 4987.5796 235.0699 -113344.6846 1058.6542 1.5265 0.0000 35374.1279 -53094.0382 309.9261 -88468.1661 -52904.6008 309.2602 -12239.9217 -57.0723 456919.8802 4.3062 3.1227 SMD 2965400 -16.8991 -5.41127 -24.7018 0 -0 147.932 PRESSURE: 2965400 -11283.4 -292.35 -47.9676 -292.35 -11946.4 -135.263 -42.8079 -143.426 -13355 GPRESSURE: 2965400 1170.99 -156.869 -149.997 -148.911 472.124 90.5207 -1.68262 36.131 -1091.4 PRESSAVG: 2965400 845.659 -150.809 -31.002 -150.809 280.062 4.84716 -25.8707 -4.6553 -1125.76 GPRESSAVG: 2965400 852.709 -144.234 -27.4354 -162.661 269.483 -2.39844 -27.9833 -0.838641 -1114.41 ENERGY: 2965400 6513.4335 12213.4714 4995.1676 249.1635 -113696.0348 1478.1879 1.8666 0.0000 35110.9005 -53133.8439 307.6199 -88244.7444 -52957.2948 308.7362 -12194.9566 183.9062 456819.6249 -0.0127 2.5931 SMD 2965500 -16.9528 -5.17928 -24.1817 0 0 -33.1186 PRESSURE: 2965500 -11411 -187.891 -35.5248 -187.891 -12087.1 -50.9884 -25.2188 -60.2583 -13229.5 GPRESSURE: 2965500 810.857 -171.052 -230.116 -286.02 394.827 121.561 -317.562 150.028 -1243.66 PRESSAVG: 2965500 823.501 -37.307 60.0085 -37.307 321.567 -106.93 67.3533 -111.63 -1219.5 GPRESSAVG: 2965500 825.885 -40.9095 60.4405 -25.0239 316.921 -114.517 76.0694 -104.62 -1216.8 ENERGY: 2965500 6413.7135 12222.2070 5000.6613 241.7782 -113813.9329 1467.5609 1.1239 0.0000 35263.0944 -53203.7938 308.9533 -88466.8882 -53013.6553 308.6939 -12242.5468 -12.6582 456297.9338 -24.8095 -24.6660 SMD 2965600 -17.0693 -5.09418 -24.4752 0 -0 68.5039 PRESSURE: 2965600 -11467.4 -355.363 212.112 -355.363 -12438.9 -234.033 222.89 -238.841 -13321.3 GPRESSURE: 2965600 890.07 -314.226 185.275 -404.501 -149.707 -142.955 180.331 32.3559 -1106.85 PRESSAVG: 2965600 830.053 -149.939 83.5972 -149.939 297.448 20.8554 95.5268 13.1355 -1156.96 GPRESSAVG: 2965600 827.909 -146.389 78.2559 -150.872 301.505 25.6974 91.9565 1.55914 -1161.37 ENERGY: 2965600 6396.5800 12265.2487 5021.5814 243.5517 -113480.0561 1263.2319 1.0739 0.0000 35122.2164 -53166.5722 307.7190 -88288.7886 -52985.5465 308.8864 -12409.1948 -122.1639 457733.8098 -9.8187 -10.6510 SMD 2965700 -16.5706 -5.23711 -24.0507 0 0 -79.3212 PRESSURE: 2965700 -11632.8 -97.1773 247.1 -97.1773 -12182 -39.6538 260.394 -40.708 -13382.9 GPRESSURE: 2965700 606.612 -256.078 25.9996 -245.402 383.992 134.215 192.613 -11.2702 -1109.77 PRESSAVG: 2965700 810.192 -134.294 34.0121 -134.294 198 88.475 45.9984 87.3089 -1028.88 GPRESSAVG: 2965700 802.845 -144.152 39.1351 -141.555 198.927 80.7598 44.327 86.5746 -1021.5 ENERGY: 2965700 6364.3286 12243.7879 5055.3046 242.9135 -113589.2317 1393.0412 1.0416 0.0000 35015.7717 -53273.0426 306.7864 -88288.8143 -53088.5768 308.3392 -12399.2200 -39.7223 456540.1925 -6.8976 -6.5758 SMD 2965800 -17.0068 -4.99981 -24.1121 0 0 -58.3182 PRESSURE: 2965800 -10960.7 171.509 89.9316 171.509 -11739.3 -123.081 96.2902 -123.998 -13014.8 GPRESSURE: 2965800 935.588 114.823 259.444 39.1272 676.65 -182.58 53.4813 18.8413 -748.682 PRESSAVG: 2965800 860.97 -122.739 4.36526 -122.739 267.855 5.47881 14.1998 5.74236 -1111.58 GPRESSAVG: 2965800 861.41 -114.325 -1.06584 -124.265 271.61 10.2813 18.2621 6.23737 -1126.43 ENERGY: 2965800 6360.9218 12192.8487 4961.9910 243.4348 -113709.4965 1649.2348 0.7449 0.0000 35013.1480 -53287.1725 306.7634 -88300.3205 -53100.3542 308.0931 -11904.9207 287.8520 456284.0906 5.7480 2.1966 SMD 2965900 -16.9946 -4.77398 -23.861 0 0 -145.903 PRESSURE: 2965900 -12501.3 -225.173 -60.0879 -225.173 -11751.1 -319.913 -44.8083 -325.881 -13417.9 GPRESSURE: 2965900 102.08 -317.422 -263.353 -102.775 173.34 -365.956 296.306 -188.466 -1088.21 PRESSAVG: 2965900 732.572 -109.784 23.5143 -109.784 313.715 194.21 36.8243 194.141 -1023.74 GPRESSAVG: 2965900 737.041 -112.023 24.5609 -105.041 308.052 186.794 40.069 195.261 -1019.65 ENERGY: 2965900 6354.3541 12126.2470 4961.3556 234.0618 -113718.2637 1493.2553 1.9402 0.0000 35220.8492 -53326.2004 308.5832 -88547.0496 -53137.7586 307.6814 -12556.7756 -270.9289 456941.7296 7.5165 8.4820 SMD 2966000 -16.9242 -4.71759 -24.371 0 -0 30.9108 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2966000 -11067.8 155.025 -25.5218 155.025 -12054 -364.908 -19.302 -367.624 -12450.3 GPRESSURE: 2966000 1104.96 44.0658 -63.6409 72.721 253.936 -317.831 104.637 -287.304 -315.999 PRESSAVG: 2966000 699.033 -1.79404 66.3954 -1.79404 258.611 -5.1302 77.8975 -12.8356 -1044.63 GPRESSAVG: 2966000 706.086 -5.72672 66.2039 -4.16128 264.65 8.20214 73.2261 -11.8754 -1047.94 TIMING: 2966000 CPU: 39154.1, 0.0229045/step Wall: 39154.1, 0.0229045/step, 27.3136 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2966000 6268.7765 12116.7611 4941.9454 255.7083 -113636.4784 1505.6483 1.7792 0.0000 35272.5147 -53273.3450 309.0358 -88545.8597 -53088.6445 308.1648 -11857.3524 347.6331 456261.1165 -28.9964 -25.7343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2966000 WRITING COORDINATES TO DCD FILE AT STEP 2966000 WRITING COORDINATES TO RESTART FILE AT STEP 2966000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2966000 FINISHED WRITING RESTART VELOCITIES SMD 2966100 -16.6289 -4.59818 -24.3508 0 -0 23.5414 PRESSURE: 2966100 -10989.1 0.674907 -5.48064 0.674907 -11599.4 342.441 -5.92463 346.193 -12930 GPRESSURE: 2966100 1191.83 -154.319 -64.6351 31.7386 798.775 240.578 -147.76 113.75 -921.189 PRESSAVG: 2966100 759.473 -49.8017 -10.689 -49.8017 272.975 85.3468 -7.97046 88.4298 -1057.59 GPRESSAVG: 2966100 749.682 -42.539 -15.099 -57.2143 274.859 85.9843 -8.39392 82.054 -1056.8 ENERGY: 2966100 6407.7703 12227.3543 4985.4694 261.6797 -113727.0230 1553.6564 1.8358 0.0000 35101.3011 -53187.9559 307.5358 -88289.2570 -53006.9197 308.4603 -11839.5036 356.4707 456734.4560 -8.3817 -10.7514 SMD 2966200 -16.7035 -4.82429 -24.5688 0 -0 98.9383 PRESSURE: 2966200 -11930 -35.0616 -112.823 -35.0616 -12059.8 -33.3507 -123.741 -45.5904 -13115.6 GPRESSURE: 2966200 568.078 -79.9782 -202.53 18.2625 331.382 58.0961 -339.369 -106.175 -989.488 PRESSAVG: 2966200 706.46 -108.635 110.439 -108.635 432.144 127.542 105.606 126.803 -1113.78 GPRESSAVG: 2966200 708.496 -106.461 112.77 -93.6058 429.114 117.316 106.551 133.692 -1116.07 ENERGY: 2966200 6333.0797 12222.0597 5001.5750 255.5611 -113628.7944 1501.0794 2.2683 0.0000 35055.6727 -53257.4985 307.1360 -88313.1713 -53075.9438 308.3221 -12368.4659 -30.0095 457132.9013 8.2749 7.1797 SMD 2966300 -17.0681 -4.94652 -24.5482 0 -0 91.4499 PRESSURE: 2966300 -11975.4 -202.692 281.598 -202.692 -12035.8 238.871 276.499 233.623 -13123.9 GPRESSURE: 2966300 526.821 -142.203 195.272 -44.5211 90.7558 272.708 206.057 280.859 -1007.32 PRESSAVG: 2966300 767.325 -90.81 -55.974 -90.81 312.733 216.129 -63.419 209.826 -1068.37 GPRESSAVG: 2966300 774.187 -87.9657 -55.8721 -105.945 313.483 220.018 -59.0315 210.09 -1060.16 ENERGY: 2966300 6321.5001 12238.2268 4988.4240 234.8727 -113677.6399 1419.8922 1.4370 0.0000 35227.1606 -53246.1267 308.6385 -88473.2873 -53053.3615 308.8859 -12378.3591 -129.9155 456570.1606 3.8960 9.1691 SMD 2966400 -17.0246 -4.59634 -24.3691 0 -0 28.8567 PRESSURE: 2966400 -11825.4 -452.099 216.278 -452.099 -12111 97.1949 209.756 88.0323 -13351.6 GPRESSURE: 2966400 555.65 -223.606 -10.2283 -168.611 377.781 71.9198 -126 125.925 -1077.4 PRESSAVG: 2966400 694.402 -132.501 41.4317 -132.501 409.462 86.4053 34.7131 75.1378 -982.95 GPRESSAVG: 2966400 682.188 -135.508 39.1506 -122.928 409.449 91.9267 28.0449 71.1195 -974.133 ENERGY: 2966400 6351.8787 12162.1668 5010.6250 237.8024 -113601.2297 1382.8527 2.3208 0.0000 35236.4502 -53217.1329 308.7199 -88453.5831 -53032.3023 309.2807 -12429.2957 -47.9887 456118.4005 40.3048 39.1680 SMD 2966500 -16.558 -4.60629 -24.4844 0 -0 68.561 PRESSURE: 2966500 -11592.6 -268.964 -21.9604 -268.964 -11902.8 247.515 -23.9145 232.042 -13451 GPRESSURE: 2966500 954.112 55.0617 -118.956 45.7836 459.552 61.9499 -94.0227 19.8915 -1220.5 PRESSAVG: 2966500 658.935 -117.017 94.9919 -117.017 431.371 179.097 91.5023 166.503 -1159.38 GPRESSAVG: 2966500 663.722 -110.591 99.4462 -121.603 421.659 176.007 91.3923 167.237 -1169.66 ENERGY: 2966500 6420.9827 12155.8783 5084.3687 248.1570 -113391.2350 1227.4593 1.5261 0.0000 35097.0728 -53155.7899 307.4987 -88252.8628 -52975.4971 308.6293 -12315.4436 64.3866 457303.5744 -23.0258 -28.0931 SMD 2966600 -16.8266 -4.67375 -24.3789 0 -0 31.5923 PRESSURE: 2966600 -11636.1 -379.597 -20.8654 -379.597 -11846.5 393.395 -19.5487 375.327 -12584.6 GPRESSURE: 2966600 736.83 -135.901 -96.3317 -242.563 413.545 458.257 -54.8212 228.633 -739.045 PRESSAVG: 2966600 609.314 4.14996 47.2584 4.14996 429.734 163.668 46.8136 145.061 -1114.03 GPRESSAVG: 2966600 615.562 -10.6289 47.3459 5.0927 434.423 163.47 33.1069 138.75 -1117.94 ENERGY: 2966600 6377.4799 12244.7882 5025.2550 251.2186 -113342.7674 1199.5958 2.4646 0.0000 35280.4042 -52961.5610 309.1050 -88241.9652 -52778.6106 309.6718 -12022.3986 137.1098 456613.8877 -24.9924 -22.6505 SMD 2966700 -17.0782 -4.64444 -24.1098 0 0 -62.2445 PRESSURE: 2966700 -11512.1 -3.4465 -2.41831 -3.4465 -11690.3 238.64 5.55322 213.237 -13001.2 GPRESSURE: 2966700 614.608 -56.3415 -20.2946 135.302 333.408 245.231 -47.2185 82.0878 -1147.74 PRESSAVG: 2966700 669.309 -17.6991 52.2112 -17.6991 346.994 143.805 53.2392 120.271 -923.06 GPRESSAVG: 2966700 662.293 -13.4516 42.4454 -14.4124 343.671 155.592 67.9191 128.417 -927.396 ENERGY: 2966700 6359.7082 12224.9709 5043.7868 262.9315 -113255.1692 1284.0166 2.5713 0.0000 35127.9847 -52949.1993 307.7696 -88077.1840 -52766.9356 309.8882 -12067.8545 -66.5735 458071.1836 31.0806 26.1892 SMD 2966800 -16.7716 -5.03188 -24.2667 0 0 -8.09154 PRESSURE: 2966800 -11886.3 -15.9766 -95.7059 -15.9766 -12257.3 468.603 -83.0916 451.582 -13382.1 GPRESSURE: 2966800 560.904 58.7974 -9.88143 38.5539 297.947 293.027 -33.1649 171.654 -1316.27 PRESSAVG: 2966800 589.049 0.0703733 -14.7687 0.0703732 326.292 154.753 -5.35077 133.92 -943.099 GPRESSAVG: 2966800 586.61 1.07114 -6.96416 -4.30353 329.352 141.829 -9.01229 146.762 -936.666 ENERGY: 2966800 6404.1598 12121.8437 5088.8524 246.8284 -113302.2522 1097.0801 2.2819 0.0000 35411.3685 -52929.8373 310.2524 -88341.2058 -52747.3704 309.5947 -12508.5539 -152.4725 456887.0031 -9.2527 -6.9013 SMD 2966900 -17.0535 -4.86884 -24.4923 0 -0 69.9232 PRESSURE: 2966900 -11271.5 47.6627 280.083 47.6627 -11157.1 600.296 292.764 580.516 -11993.1 GPRESSURE: 2966900 1240.27 131.211 328.555 87.3321 939.715 493.817 365.224 245.826 -387.148 PRESSAVG: 2966900 686.806 -72.8961 41.7749 -72.8961 249.505 193.433 53.3817 175.947 -939.298 GPRESSAVG: 2966900 688.417 -70.9288 44.3128 -70.859 246.647 201.184 50.7056 162.365 -937.566 ENERGY: 2966900 6335.3121 12329.0500 5097.7117 253.7195 -113769.6669 1648.3868 3.6646 0.0000 35170.2827 -52931.5395 308.1401 -88101.8222 -52749.2589 309.9425 -11473.9193 597.6134 456187.6348 -0.9956 -0.8337 SMD 2967000 -16.9772 -4.57304 -24.3769 0 -0 29.4827 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2967000 -11367.4 -184.172 463.144 -184.172 -12103.1 436.966 471.509 407.44 -12725.2 GPRESSURE: 2967000 626.046 -202.225 411.169 -135.329 105.4 439.607 421.632 347.736 -883.104 PRESSAVG: 2967000 664.671 -6.98999 33.7941 -6.98999 304.943 234.097 45.5696 208.077 -982.523 GPRESSAVG: 2967000 668.011 -10.0396 25.6698 -4.52669 305.945 237.283 43.6573 199.363 -983.088 TIMING: 2967000 CPU: 39177, 0.0228968/step Wall: 39177, 0.0228968/step, 27.2981 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2967000 6414.9132 12249.5695 5086.9969 243.9900 -113487.5769 1342.4651 4.3830 0.0000 35197.1703 -52948.0889 308.3757 -88145.2592 -52763.7490 310.1717 -12065.2484 -50.5526 455764.9463 -4.3029 -3.0441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2967000 WRITING COORDINATES TO DCD FILE AT STEP 2967000 WRITING COORDINATES TO RESTART FILE AT STEP 2967000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2967000 FINISHED WRITING RESTART VELOCITIES SMD 2967100 -16.9575 -4.20444 -24.4025 0 -0 38.0368 PRESSURE: 2967100 -12044.5 -140.253 560.475 -140.253 -12082 105.974 566.818 78.2285 -13384.5 GPRESSURE: 2967100 134.372 -130.838 488.562 -123.573 100.692 53.4157 483.624 -10.5863 -1134.97 PRESSAVG: 2967100 746.8 -45.1942 115.675 -45.1942 279.366 66.4962 123.067 36.9305 -976.601 GPRESSAVG: 2967100 749.139 -36.604 117.245 -48.1114 283.832 62.432 125.3 46.6662 -974.703 ENERGY: 2967100 6473.2912 12125.8592 5060.8644 242.4069 -113041.9135 1009.6050 4.2390 0.0000 35240.8994 -52884.7484 308.7588 -88125.6478 -52698.0577 308.7825 -12503.6948 -299.9687 456586.1926 16.5218 19.4227 SMD 2967200 -17.1754 -4.24593 -24.5131 0 -0 76.1302 PRESSURE: 2967200 -10617.7 -641.864 430.95 -641.864 -11162.6 368.192 437.707 349.6 -12621 GPRESSURE: 2967200 1309.71 -312.189 237.801 -383.666 1046.45 130.003 299.953 156.721 -412.423 PRESSAVG: 2967200 679.806 -163.845 140.982 -163.845 307.497 125.504 146.506 100.361 -957.518 GPRESSAVG: 2967200 680.329 -169.287 138.535 -156.454 304.94 119.178 146.934 101.314 -955.553 ENERGY: 2967200 6306.7545 12259.2634 4980.0269 248.4281 -113330.9104 1291.8624 3.8886 0.0000 35296.1217 -52944.5647 309.2427 -88240.6864 -52758.6321 309.2633 -11467.0819 647.9113 455333.7475 9.9281 9.9054 LDB: ============= START OF LOAD BALANCING ============== 39189.2 LDB: ============== END OF LOAD BALANCING =============== 39189.2 SMD 2967300 -17.5598 -4.49235 -24.6051 0 -0 107.721 PRESSURE: 2967300 -11381.1 -291.322 335.662 -291.322 -12103.8 33.0002 338.761 7.16869 -13672.4 GPRESSURE: 2967300 636.066 -181.049 50.4212 -96.9351 -105.617 -90.8472 133.384 7.52918 -1458.68 PRESSAVG: 2967300 745.04 -54.4694 107.622 -54.4694 294.471 116.625 111.882 94.3543 -1039.2 GPRESSAVG: 2967300 745.276 -59.219 108.642 -58.9092 292.191 118.237 115.254 96.9225 -1041.6 ENERGY: 2967300 6407.1704 12179.8469 5014.5553 235.3892 -113146.7663 988.3581 2.8222 0.0000 35359.5998 -52959.0245 309.7988 -88318.6243 -52759.1241 309.5324 -12385.7791 -309.4108 456309.3060 0.1048 -1.3765 LDB: ============= START OF LOAD BALANCING ============== 39191.5 LDB: TIME 39191.5 LOAD: AVG 1.50747 MAX 1.52992 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22519 LDB: TIME 39191.5 LOAD: AVG 1.50747 MAX 1.52992 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22519 LDB: ============== END OF LOAD BALANCING =============== 39191.5 SMD 2967400 -17.7153 -4.59341 -24.7927 0 -0 172.56 PRESSURE: 2967400 -11750.7 -5.48739 71.8627 -5.48739 -11618.9 -28.112 68.1115 -50.2452 -13169.7 GPRESSURE: 2967400 451.872 41.9063 15.7817 -28.7557 367.845 71.2534 23.6877 -257.341 -1121.67 PRESSAVG: 2967400 667.134 -95.7664 65.9886 -95.7664 391.25 91.9548 68.3893 68.927 -1011.01 GPRESSAVG: 2967400 667.077 -95.0678 61.9109 -89.3601 401.782 97.4539 64.5109 61.4535 -1012.4 ENERGY: 2967400 6362.9012 12111.4031 4979.6104 253.9824 -112794.0531 1040.7976 1.0699 0.0000 35116.6457 -52927.6427 307.6702 -88044.2884 -52744.6465 308.7359 -12179.7515 -100.6526 457239.1881 15.7901 18.8186 SMD 2967500 -17.5979 -4.53946 -24.4607 0 -0 56.878 PRESSURE: 2967500 -11366.6 235.251 437.673 235.251 -11409.1 -73.6146 436.253 -94.7734 -12805.6 GPRESSURE: 2967500 779.573 60.5119 205.193 57.1737 765.188 78.9414 246.772 -71.7315 -829.715 PRESSAVG: 2967500 668.023 -32.187 118.057 -32.187 415.561 65.7746 116.986 42.8109 -1127.5 GPRESSAVG: 2967500 663.415 -36.6185 129.316 -28.625 423.98 58.6615 120.819 52.9277 -1132.08 ENERGY: 2967500 6388.7953 12316.2689 4996.5471 253.1275 -113126.2901 1165.6400 1.8816 0.0000 35065.4383 -52938.5913 307.2216 -88004.0295 -52755.4598 308.1989 -11860.4440 238.3487 455991.9742 -14.6389 -14.8944 SMD 2967600 -17.4422 -4.02448 -24.2045 0 0 -32.4784 PRESSURE: 2967600 -11782.1 -78.1316 441.652 -78.1316 -11921.5 -21.492 452.312 -49.3958 -13790.5 GPRESSURE: 2967600 466.915 103.032 153.234 -36.6141 587.66 69.4759 336.72 16.8402 -1341.57 PRESSAVG: 2967600 743.888 51.8248 86.4739 51.8248 554.207 92.4503 90.8665 69.7406 -1197.92 GPRESSAVG: 2967600 745.886 61.0475 90.5809 33.5664 548.505 89.4895 89.6851 63.0713 -1196.23 ENERGY: 2967600 6346.1986 12221.0180 4954.7528 256.6111 -113695.9526 1413.2698 1.8327 0.0000 35479.3619 -53022.9076 310.8481 -88502.2696 -52832.3370 309.7480 -12498.0106 -95.6639 455456.6585 33.3931 32.7192 SMD 2967700 -16.5442 -3.81772 -24.0482 0 0 -87.1339 PRESSURE: 2967700 -11971.1 -78.2476 308.908 -78.2476 -11449.7 6.92326 308.053 -6.56507 -13781.2 GPRESSURE: 2967700 497.001 23.7846 415.365 -20.7365 441.269 65.7437 205.263 172.557 -1335.78 PRESSAVG: 2967700 581.501 -42.6951 117.469 -42.6951 510.286 -51.2142 115.823 -66.5564 -1146.81 GPRESSAVG: 2967700 582.642 -36.6113 109.902 -36.3275 498.124 -47.316 116.542 -54.9753 -1143.91 ENERGY: 2967700 6395.2733 12356.4985 5018.1495 254.8855 -113165.1225 1000.1644 1.9069 0.0000 35089.4956 -53048.7489 307.4323 -88138.2445 -52863.5463 309.5281 -12400.6718 -132.5025 455753.7664 -18.3407 -21.0467 SMD 2967800 -16.1426 -3.81677 -23.7083 0 0 -205.556 PRESSURE: 2967800 -11660.6 -470.573 -38.2132 -470.573 -11366.8 -279.577 -35.1696 -288.82 -13381.8 GPRESSURE: 2967800 491.221 -349.968 -73.6816 -341.082 552.39 -225.162 210.374 -185.042 -1404.6 PRESSAVG: 2967800 634.344 -24.7388 137.567 -24.7388 640.228 -67.515 139.45 -77.9844 -1179.64 GPRESSAVG: 2967800 632.492 -31.2178 142.195 -21.7773 640.718 -66.9446 141.959 -92.927 -1185.66 ENERGY: 2967800 6433.6970 12191.9107 5007.8886 245.2795 -113221.8928 1214.1340 1.7704 0.0000 35140.9838 -52986.2288 307.8834 -88127.2126 -52801.2149 308.8897 -12136.4021 -120.3304 456022.8504 31.6447 29.1830 SMD 2967900 -16.3868 -4.20132 -23.8985 0 0 -139.842 PRESSURE: 2967900 -11269 -242.402 -224.934 -242.402 -11755.3 266.807 -222.277 253.513 -13000.7 GPRESSURE: 2967900 782.242 -142.334 58.1698 -110.05 333.552 200.605 -77.6797 249.312 -1059.13 PRESSAVG: 2967900 697.759 -118.905 145.18 -118.905 456.155 35.3468 150.602 25.4977 -1095.94 GPRESSAVG: 2967900 693.365 -125.68 144.387 -107.585 463.316 32.0478 147.994 31.8252 -1093.94 ENERGY: 2967900 6396.7584 12274.9097 5062.1143 266.6579 -112964.1825 1011.3962 1.5872 0.0000 35021.1964 -52929.5623 306.8339 -87950.7587 -52740.4441 308.5953 -12008.3401 18.8866 456290.4894 19.3242 20.9144 SMD 2968000 -16.7021 -4.88733 -24.3698 0 -0 23.5413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2968000 -11847.3 -130.247 -46.492 -130.247 -12453 157.059 -40.3002 146.824 -13927.6 GPRESSURE: 2968000 279.052 -14.3014 7.52418 0.505482 -259.683 123.534 88.2248 -90.756 -1662.97 PRESSAVG: 2968000 757.269 -171.208 112.883 -171.208 355.363 34.1682 116.755 21.7571 -1218.44 GPRESSAVG: 2968000 757.322 -170.965 108.179 -182.658 361.478 32.8162 119.338 25.485 -1208.9 TIMING: 2968000 CPU: 39200, 0.0229239/step Wall: 39200, 0.0229239/step, 27.324 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2968000 6365.4502 12178.1669 5048.3301 225.9060 -113074.8199 984.6777 1.5103 0.0000 35348.8743 -52921.9045 309.7049 -88270.7788 -52732.7131 309.3456 -12742.6294 -547.8673 456317.7590 -35.2698 -30.0336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2968000 WRITING COORDINATES TO DCD FILE AT STEP 2968000 WRITING COORDINATES TO RESTART FILE AT STEP 2968000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2968000 FINISHED WRITING RESTART VELOCITIES SMD 2968100 -16.7843 -5.46644 -24.8274 0 -0 182.159 PRESSURE: 2968100 -11569.3 -358.514 -42.4764 -358.514 -11877.7 262.845 -50.7884 258.792 -13407.5 GPRESSURE: 2968100 850.04 -170.957 32.5075 -146.687 129.931 203.743 47.2868 297.15 -1316.9 PRESSAVG: 2968100 714.64 -140.176 108.229 -140.176 357.504 118.115 107.726 112.044 -1104.83 GPRESSAVG: 2968100 725.213 -136.309 119.215 -132.457 341.204 126.694 102.583 104.761 -1107.47 ENERGY: 2968100 6336.1308 12469.7699 4944.8745 238.9752 -113193.7982 937.9050 1.4035 0.0000 35194.8877 -53069.8517 308.3557 -88264.7394 -52879.6210 308.9584 -12284.8341 -112.3093 456112.3596 -10.8938 -13.6845 SMD 2968200 -16.2031 -5.20948 -24.5291 0 -0 78.2159 PRESSURE: 2968200 -11702.9 352.417 224.612 352.417 -11907.1 338.756 217.484 344.539 -13267.8 GPRESSURE: 2968200 769.967 124.627 219.541 12.6947 488.822 85.0533 77.214 180.345 -900.384 PRESSAVG: 2968200 699.072 -11.5641 52.6285 -11.5641 304.109 124.177 45.2409 128.735 -1004.84 GPRESSAVG: 2968200 695.434 -12.4979 39.0408 -19.5006 313.009 123.956 46.1016 131.025 -1003.7 ENERGY: 2968200 6361.7470 12172.6621 4968.9596 247.5073 -113483.6124 1293.1707 1.9358 0.0000 35351.1771 -53086.4529 309.7250 -88437.6300 -52897.4882 309.4066 -12292.5717 119.4683 455427.2523 -0.5523 1.5801 SMD 2968300 -16.5522 -5.15137 -24.5734 0 -0 93.2437 PRESSURE: 2968300 -12212.2 54.578 418.992 54.578 -12324.5 179.805 408.211 174.452 -13619.8 GPRESSURE: 2968300 201.302 66.0229 321.576 -5.71664 -112.377 102.375 319.066 -78.2409 -1385.12 PRESSAVG: 2968300 674.001 -59.1061 180.309 -59.1061 207.334 201.346 170.241 204.262 -902.102 GPRESSAVG: 2968300 666.87 -55.6594 182.589 -66.5085 205.282 200.821 173.771 205.912 -907.467 ENERGY: 2968300 6396.8070 12172.3479 5035.5016 243.4994 -113008.6604 951.4044 3.4933 0.0000 35129.8775 -53075.7293 307.7861 -88205.6068 -52893.8309 308.4077 -12718.8195 -432.0658 456630.9282 -6.9221 -11.7715 SMD 2968400 -16.8593 -5.31226 -24.3392 0 -0 11.5391 PRESSURE: 2968400 -11348.7 -175.017 225 -175.017 -11573.4 -22.7439 215.301 -27.0844 -13124.3 GPRESSURE: 2968400 1071.27 -256.589 -46.8161 -182.024 451.011 12.6756 39.1511 109.856 -1006.53 PRESSAVG: 2968400 706.29 -22.6629 90.2829 -22.6629 283.023 173.708 82.4069 166.944 -959.241 GPRESSAVG: 2968400 713.399 -18.0508 87.8554 -16.8977 273.403 165.383 82.9275 170.248 -960.251 ENERGY: 2968400 6315.2317 12305.8120 5002.6957 256.2793 -113369.8186 1373.0812 3.3693 0.0000 35125.4097 -52987.9396 307.7470 -88113.3493 -52805.3542 308.4972 -12015.4383 171.9192 456112.6597 10.0236 8.8504 SMD 2968500 -16.5038 -4.91677 -24.6539 0 -0 120.503 PRESSURE: 2968500 -11813.3 135.42 125.373 135.42 -11833.7 279.016 117.368 279.264 -13578.1 GPRESSURE: 2968500 487.152 30.3063 -89.7084 0.951701 75.7532 281.624 65.3492 231.558 -1624.54 PRESSAVG: 2968500 707.63 2.70882 84.251 2.70882 300.975 106.412 77.865 104.948 -1000.84 GPRESSAVG: 2968500 707.577 -5.84677 85.698 8.2276 302.741 115.085 80.1226 89.0233 -1000.36 ENERGY: 2968500 6374.0877 12051.5474 5009.2034 251.9241 -113252.5890 1222.2426 2.9716 0.0000 35313.2162 -53027.3961 309.3924 -88340.6123 -52837.3822 308.9761 -12408.3449 -353.8796 457083.5347 2.5881 3.3182 SMD 2968600 -16.5313 -4.63185 -24.8262 0 -0 180.022 PRESSURE: 2968600 -11437.3 189.233 74.863 189.233 -11615.9 224.458 62.3788 216.199 -13146.3 GPRESSURE: 2968600 399.944 152.355 -66.9521 169.247 268.01 83.4948 34.1223 189.373 -1341.77 PRESSAVG: 2968600 690.427 62.8858 -36.8647 62.8858 306.12 217.31 -46.5168 214.127 -985.964 GPRESSAVG: 2968600 689.296 74.065 -32.1889 51.2285 315.504 210.861 -51.1045 223.932 -987.534 ENERGY: 2968600 6359.1199 12164.3616 5076.1951 264.2881 -113421.2708 1353.6571 3.1915 0.0000 35351.4480 -52849.0095 309.7274 -88200.4575 -52659.8950 309.2541 -12066.4942 -224.6067 456820.0776 3.5273 5.7556 SMD 2968700 -16.9784 -4.17962 -24.3384 0 -0 10.2021 PRESSURE: 2968700 -10876.4 18.299 537.444 18.299 -11138.4 161.317 533.911 156.928 -12881.7 GPRESSURE: 2968700 860.66 -63.2666 367.352 7.19534 622.96 122.527 210.995 206.007 -999.918 PRESSAVG: 2968700 714.096 -33.8223 95.291 -33.8223 385.131 236.702 86.847 230.504 -1163.96 GPRESSAVG: 2968700 714.297 -34.3353 91.0777 -31.9411 382.247 244.187 82.3323 229.375 -1164.18 ENERGY: 2968700 6348.1543 12175.2416 5012.1476 255.5629 -113247.9593 1141.3548 3.3204 0.0000 35427.0128 -52885.1649 310.3895 -88312.1777 -52697.2106 309.1883 -11632.1635 161.2339 457058.2516 -21.5790 -22.5470 SMD 2968800 -17.4007 -4.17516 -24.2401 0 0 -24.2943 PRESSURE: 2968800 -11909.9 -248.118 -243.057 -248.118 -11318.5 -55.7431 -245.992 -51.146 -13068.4 GPRESSURE: 2968800 617.909 -214.512 -226.477 -248.842 523.919 46.407 -189.85 -83.4057 -941.494 PRESSAVG: 2968800 664.712 2.54205 -7.43728 2.54205 460.687 82.4524 -9.69219 82.3245 -1138.72 GPRESSAVG: 2968800 667.82 -2.27438 -0.256173 8.87138 469.686 84.0664 -6.95972 80.2658 -1126.03 ENERGY: 2968800 6404.3755 12156.1773 5025.3202 249.0594 -113283.7792 1188.9630 1.7021 0.0000 35340.8680 -52917.3137 309.6347 -88258.1817 -52733.1657 309.6318 -12098.9357 66.7782 457109.3628 -4.4398 3.8261 SMD 2968900 -17.2404 -4.75162 -24.208 0 0 -35.7724 PRESSURE: 2968900 -11918.8 -72.5377 134.006 -72.5377 -11612.1 189.389 128.543 188.074 -13290.4 GPRESSURE: 2968900 562.88 -140.705 8.39051 -114.887 75.9397 167.56 191.933 147.621 -1324.57 PRESSAVG: 2968900 604.604 -55.0838 115.767 -55.0838 496.671 88.1205 110.668 88.7403 -1038.82 GPRESSAVG: 2968900 607.727 -49.7325 108.555 -61.7755 494.563 72.9277 119.557 94.1332 -1043.6 ENERGY: 2968900 6362.0758 12157.8397 4967.3362 245.1417 -113076.6591 1155.5713 1.2786 0.0000 35188.5705 -52998.8453 308.3004 -88187.4158 -52813.0431 308.8795 -12273.7554 -228.5830 457491.4435 20.8175 19.5634 SMD 2969000 -16.5466 -5.00136 -24.1463 0 0 -57.548 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2969000 -12028.9 -162.642 231.993 -162.642 -11709.6 228.236 230.02 221.288 -13618 GPRESSURE: 2969000 610.74 -113.898 158.504 -71.0877 482.399 171.876 148 245.336 -1152.98 PRESSAVG: 2969000 659.299 -35.7027 118.258 -35.7027 466.54 221.258 115.922 216.874 -1126.26 GPRESSAVG: 2969000 651.484 -38.1393 124.721 -31.6504 473.767 230.532 111.147 212.206 -1138.5 TIMING: 2969000 CPU: 39222.8, 0.0228169/step Wall: 39222.8, 0.0228169/step, 27.1901 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2969000 6385.0614 12215.0495 5000.3278 245.4191 -113226.0448 1182.8824 1.0866 0.0000 35153.4446 -53042.7734 307.9926 -88196.2180 -52857.0304 308.7236 -12452.2035 -19.9463 456595.6280 -0.1416 -4.4159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2969000 WRITING COORDINATES TO DCD FILE AT STEP 2969000 WRITING COORDINATES TO RESTART FILE AT STEP 2969000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2969000 FINISHED WRITING RESTART VELOCITIES SMD 2969100 -16.4329 -5.36208 -24.5377 0 -0 78.0525 PRESSURE: 2969100 -12063.4 -370.406 -21.3736 -370.406 -11833.7 338.978 -27.5286 329.796 -13498.9 GPRESSURE: 2969100 526.069 -224.745 -2.44433 -54.3648 653.691 -74.2415 -43.2381 109.373 -1044.69 PRESSAVG: 2969100 578.459 -130.761 146.635 -130.761 498.224 137.895 141.884 130.282 -1024.08 GPRESSAVG: 2969100 572.921 -119.622 141.18 -135.373 496.546 132.257 142.742 135.185 -1013.65 ENERGY: 2969100 6384.1968 12241.5384 5025.7681 271.9246 -113541.3900 1361.5677 1.4468 0.0000 35250.8758 -53004.0718 308.8462 -88254.9475 -52822.8174 310.3972 -12465.3313 45.0220 456578.6570 17.5338 18.6067 SMD 2969200 -16.2351 -5.64162 -24.5251 0 -0 73.3273 PRESSURE: 2969200 -11441.3 201.609 608.133 201.609 -11531.9 338.18 605.905 341.093 -13432.5 GPRESSURE: 2969200 624.218 71.9864 446.757 62.4991 464.004 114.142 318.195 131.22 -1437.9 PRESSAVG: 2969200 571.555 37.9009 111.086 37.9009 369.656 146.168 103.574 144.434 -976.842 GPRESSAVG: 2969200 577.213 13.8532 113.039 45.9911 358.519 147.821 103.471 138.169 -979.494 ENERGY: 2969200 6402.5613 12224.0970 5011.4123 278.8585 -113259.7358 1161.0588 1.5641 0.0000 35151.8881 -53028.2957 307.9790 -88180.1839 -52846.5397 309.3938 -12135.2417 -116.5597 457144.3083 -11.8769 -14.5873 SMD 2969300 -16.3525 -5.61705 -24.578 0 -0 91.3693 PRESSURE: 2969300 -11654.9 72.0439 115.556 72.0439 -11811.2 -143.699 114.573 -137.066 -13767.4 GPRESSURE: 2969300 682.968 -110.218 -58.6727 -62.0708 417.229 -113.642 -33.0502 73.6524 -1593.78 PRESSAVG: 2969300 569.542 -67.9916 184.692 -67.9916 512.211 44.4241 184.23 49.2053 -1072.67 GPRESSAVG: 2969300 563.308 -59.0342 183.405 -81.7357 507.318 50.1844 179.032 51.8228 -1072.31 ENERGY: 2969300 6483.2645 12161.2115 5016.9002 259.1625 -113441.9713 1191.8987 2.8057 0.0000 35287.9827 -53038.7455 309.1714 -88326.7282 -52855.2040 309.1184 -12411.1907 -164.5286 455911.1192 3.0261 -0.5624 SMD 2969400 -16.3581 -5.45111 -24.4305 0 -0 39.7624 PRESSURE: 2969400 -11301 126.234 284.246 126.234 -12032.8 -31.9086 285.654 -31.4188 -12767.1 GPRESSURE: 2969400 978.248 286.845 172.059 -33.3921 284.402 83.5805 258.177 -13.7341 -892.165 PRESSAVG: 2969400 676.422 -74.294 120.882 -74.294 457.423 44.8689 119.724 49.3013 -1143.72 GPRESSAVG: 2969400 675.888 -78.0009 119.034 -72.0514 467.833 52.1928 121.181 56.3528 -1154.86 ENERGY: 2969400 6355.7201 12253.1161 4989.4799 256.6937 -113529.1070 1343.4516 1.9875 0.0000 35207.7433 -53120.9148 308.4683 -88328.6581 -52940.2874 308.8149 -12033.6033 123.4950 456195.1519 -3.2906 -3.7143 SMD 2969500 -16.6394 -5.48253 -24.3999 0 -0 28.7938 PRESSURE: 2969500 -10755 50.4356 138.745 50.4356 -11268.1 527.326 144.695 533.966 -12154.1 GPRESSURE: 2969500 1245.98 -0.688835 178.676 -32.2064 750.413 366.376 251.644 381.886 -185.459 PRESSAVG: 2969500 619.575 -92.9139 74.1935 -92.9139 376.053 230.683 80.5848 236.982 -1019.67 GPRESSAVG: 2969500 623.422 -91.8761 77.2137 -92.397 364.571 225.955 88.0805 226.56 -1011.24 ENERGY: 2969500 6313.7801 12256.7914 5008.2042 259.3425 -113498.9795 1402.0407 2.1995 0.0000 35153.3290 -53103.2919 307.9916 -88256.6209 -52920.9518 308.8852 -11392.4215 603.6438 455150.1695 -8.0150 -7.7496 SMD 2969600 -16.7156 -5.56108 -23.9376 0 0 -132.163 PRESSURE: 2969600 -11432.4 209.537 234.291 209.537 -12424.8 437.177 243.624 439.397 -12977.2 GPRESSURE: 2969600 526.481 73.9347 -11.8737 -80.9581 -38.2152 93.8232 251.975 60.3135 -1111.99 PRESSAVG: 2969600 637.838 50.7756 73.1746 50.7756 349.581 225.007 80.6501 226.921 -991.351 GPRESSAVG: 2969600 642.583 57.5177 79.8244 57.1632 358.61 216.471 70.446 232.809 -986.866 ENERGY: 2969600 6401.4003 12314.3043 4953.2689 253.0351 -113030.8303 890.9273 2.0969 0.0000 35051.9003 -53163.8971 307.1030 -88215.7974 -52981.4595 308.8235 -12278.1243 -207.9075 455770.2044 -1.3107 4.7755 SMD 2969700 -16.7561 -5.47423 -24.2085 0 0 -38.3868 PRESSURE: 2969700 -11138.6 -82.6936 609.236 -82.6936 -12238.6 83.9518 616.936 76.5156 -12834.4 GPRESSURE: 2969700 1139.54 93.5994 311.686 -221.623 326.493 -215.49 231.75 -174.319 -660.36 PRESSAVG: 2969700 617.394 -67.602 185.435 -67.602 269.329 137.304 193.576 134.75 -968.879 GPRESSAVG: 2969700 610.271 -70.148 174.948 -74.911 274.402 127.63 199.813 136.672 -964.86 ENERGY: 2969700 6353.8470 12259.8922 4992.8788 256.5794 -113481.7162 1163.1562 2.5762 0.0000 35276.7089 -53176.0775 309.0726 -88452.7864 -52995.3675 309.0160 -12070.5595 268.5586 454537.1565 -27.3853 -26.7290 SMD 2969800 -16.591 -4.99687 -24.4274 0 -0 37.3088 PRESSURE: 2969800 -11421.9 -55.9996 662.641 -55.9996 -12187.6 227.79 666.298 230.56 -12637.1 GPRESSURE: 2969800 767.207 -178.456 473.022 -55.4666 399.059 16.535 731.569 -40.1528 -708.465 PRESSAVG: 2969800 795.251 -56.504 172.824 -56.504 273.861 52.6401 180.986 53.9328 -1021.16 GPRESSAVG: 2969800 795.474 -63.3197 173.045 -48.673 264.657 72.1009 179.391 48.8715 -1027.81 ENERGY: 2969800 6357.4596 12219.5378 4980.1057 245.6210 -113557.4786 1403.9220 2.1841 0.0000 35118.0840 -53230.5643 307.6828 -88348.6484 -53052.9862 308.0619 -12082.1788 152.6001 455207.7425 15.9843 10.7751 SMD 2969900 -17.123 -4.79058 -24.7174 0 -0 137.701 PRESSURE: 2969900 -11898.2 -305.831 -130.978 -305.831 -12108.8 230.936 -126.871 232.317 -13273.6 GPRESSURE: 2969900 343.105 -291.882 143.065 -331.394 318.961 111.565 -92.405 119.76 -1019.68 PRESSAVG: 2969900 805.137 -179.717 108.737 -179.717 226.93 85.2314 112.778 88.5532 -1035.8 GPRESSAVG: 2969900 808.105 -175.537 114.379 -178.062 230.858 83.5067 113.82 87.9301 -1034.51 ENERGY: 2969900 6362.0076 12266.4015 5034.9534 237.0728 -112981.1456 953.0454 1.7515 0.0000 34934.7906 -53191.1227 306.0769 -88125.9133 -53011.3173 308.3206 -12426.8637 -119.2039 454875.6895 -1.2451 1.4833 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2970000 -17.5146 -5.03169 -24.5947 0 -0 94.7515 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2970000 -11344.6 -449.292 293.531 -449.292 -12201.9 375.988 297.257 381.435 -13424.9 GPRESSURE: 2970000 804.116 -310.835 201.621 -402.243 329.371 149.075 -2.74469 112.045 -915.017 PRESSAVG: 2970000 824.284 -41.5591 37.9903 -41.5591 209.782 31.7668 40.1455 32.5816 -1019.62 GPRESSAVG: 2970000 825.384 -39.3188 28.36 -42.1161 202.411 25.317 39.4572 42.2895 -1015.5 TIMING: 2970000 CPU: 39245.6, 0.022844/step Wall: 39245.6, 0.022844/step, 27.216 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970000 6362.1586 12317.5507 5003.2409 263.9529 -113509.2409 1242.7791 3.5942 0.0000 35074.4389 -53241.5258 307.3004 -88315.9647 -53059.1042 308.6982 -12323.8008 72.8232 453173.6515 4.8165 4.0989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2970000 WRITING COORDINATES TO DCD FILE AT STEP 2970000 WRITING COORDINATES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART VELOCITIES SMD 2970100 -17.0302 -4.92943 -24.3127 0 0 -3.57061 PRESSURE: 2970100 -11601.5 -205.526 -87.1415 -205.526 -12176.1 144.436 -72.8246 149.038 -12699 GPRESSURE: 2970100 842.435 -21.7892 -135.086 -8.61957 440.96 187.588 -145.841 221.085 -637.429 PRESSAVG: 2970100 805.943 -35.3418 51.9409 -35.3418 195.504 103.493 61.3953 111.583 -1040.7 GPRESSAVG: 2970100 806.271 -34.8087 59.3393 -25.3995 198.352 107.56 60.1495 104.905 -1048.94 ENERGY: 2970100 6266.0692 12151.0665 4997.0888 244.9144 -113274.0509 1159.1011 2.5279 0.0000 35223.0893 -53230.1936 308.6028 -88453.2829 -53042.5591 308.2561 -12158.8491 215.3218 454036.4990 -13.0827 -14.7715 SMD 2970200 -16.6442 -4.91361 -24.3267 0 -0 0.921671 PRESSURE: 2970200 -11415.4 -152.637 -494.933 -152.637 -12386.8 250.161 -484.815 253.282 -13466.4 GPRESSURE: 2970200 879.413 -121.224 -378.29 29.275 8.17921 294.947 -312.476 363.023 -1102.9 PRESSAVG: 2970200 859.418 -42.6931 -43.5525 -42.6931 254.598 122.811 -30.2436 126.235 -1046.56 GPRESSAVG: 2970200 859.452 -46.1777 -38.4695 -45.1511 258.689 124.035 -38.4492 122.13 -1047.46 ENERGY: 2970200 6378.7391 12242.6841 5072.7605 233.2982 -113253.4387 1094.5433 1.6267 0.0000 34982.0815 -53247.7053 306.4912 -88229.7868 -53064.6875 307.9765 -12422.8646 -71.7690 454213.3640 22.4859 23.5600 SMD 2970300 -16.6718 -5.16258 -24.7909 0 -0 161.848 PRESSURE: 2970300 -12068.2 -41.7867 -139.471 -41.7867 -12560.5 244.091 -130.561 253.778 -13876.5 GPRESSURE: 2970300 273.428 -21.6153 1.63006 -1.37644 -348.802 144.753 3.57289 226.626 -1403.99 PRESSAVG: 2970300 738.844 31.9307 26.3399 31.9307 297.696 124.378 37.6528 129.152 -1067.69 GPRESSAVG: 2970300 737.947 35.9139 20.96 18.8191 300.043 119.934 41.1214 128.775 -1064.29 ENERGY: 2970300 6489.3397 12173.6778 4999.2868 260.4805 -113333.8548 1093.9121 1.6662 0.0000 35170.2809 -53145.2109 308.1401 -88315.4918 -52960.6913 308.2661 -12835.0466 -493.1222 455093.4881 -10.3829 -8.7681 SMD 2970400 -17.0293 -5.2068 -24.9723 0 -0 224.518 PRESSURE: 2970400 -11288.1 -429.372 -301.705 -429.372 -11716.5 231.363 -296.091 241.634 -13527.4 GPRESSURE: 2970400 1093.96 -21.7113 -180.241 -238.778 408.986 257.641 -246.567 380.323 -1407.94 PRESSAVG: 2970400 732.863 -56.4733 -53.7735 -56.4733 356.902 65.4058 -48.3546 77.3154 -1088.2 GPRESSAVG: 2970400 730.857 -72.388 -47.857 -48.469 352.348 66.019 -39.8237 79.1132 -1088.58 ENERGY: 2970400 6354.8393 12359.6260 5021.6231 255.9365 -113201.7553 1000.2672 2.6512 0.0000 35079.4480 -53127.3640 307.3443 -88206.8120 -52944.2220 308.8528 -12177.3256 31.6711 454964.3074 0.5224 -1.7912 SMD 2970500 -16.7399 -4.67589 -24.4852 0 -0 54.9681 PRESSURE: 2970500 -11536.4 -339.481 -366.562 -339.481 -11505.5 -483.197 -362.929 -477.317 -13164.9 GPRESSURE: 2970500 894.25 -176.331 -170.513 -221.11 675.285 -266.627 -123.249 -197.762 -951.755 PRESSAVG: 2970500 740.308 -148.515 -53.1831 -148.515 409.325 63.2551 -49.8812 70.7113 -1162.55 GPRESSAVG: 2970500 739.495 -145.624 -57.9642 -155.526 412.808 75.2152 -45.6831 66.9354 -1162.31 ENERGY: 2970500 6289.3640 12187.7901 4983.4363 242.5902 -113417.1877 1252.8710 2.8092 0.0000 35293.0112 -53165.3156 309.2154 -88458.3268 -52978.4912 308.7695 -12068.9494 205.9266 453949.9450 -4.3069 -3.3357 SMD 2970600 -16.8787 -4.49177 -24.1567 0 0 -59.5104 PRESSURE: 2970600 -11763.9 -170.672 -32.8219 -170.672 -12075.2 -26.4958 -23.3465 -25.6643 -13373 GPRESSURE: 2970600 454.694 -124.159 117.592 -39.5771 -116.838 -28.7054 147.006 252.949 -1388.32 PRESSAVG: 2970600 747.656 -147.633 -31.2609 -147.633 431.473 106.129 -23.5204 110.226 -1149.37 GPRESSAVG: 2970600 748.606 -142.803 -22.4791 -150.519 436.484 100.926 -30.9798 119.544 -1153.59 ENERGY: 2970600 6406.9491 12203.2000 5042.1348 251.1025 -113125.1464 1049.9995 2.7686 0.0000 35009.7805 -53159.2114 306.7339 -88168.9919 -52978.2232 309.3591 -12404.0350 -350.1543 455225.7669 9.9199 10.4990 SMD 2970700 -17.1843 -4.94841 -24.2681 0 0 -21.1579 PRESSURE: 2970700 -11813.4 -113.98 -74.1678 -113.98 -11971.4 315.305 -68.8155 310.419 -13194.1 GPRESSURE: 2970700 492.147 -93.0008 90.7043 -195.055 8.0331 216.346 -41.5729 344.784 -1260.36 PRESSAVG: 2970700 688.26 -131.523 58.7582 -131.523 335.683 219.338 66.1553 216.907 -996.13 GPRESSAVG: 2970700 695.009 -112.615 52.3512 -131.674 329.467 206.941 59.887 211.26 -991.659 ENERGY: 2970700 6365.2199 12334.5001 4967.5556 248.0190 -113473.6793 1128.6737 3.7317 0.0000 35241.1777 -53184.8017 308.7613 -88425.9794 -52998.5646 309.2403 -12326.3107 -253.3934 454491.4788 9.2708 10.9392 SMD 2970800 -17.7409 -4.98982 -24.9035 0 -0 199.231 PRESSURE: 2970800 -11479 57.6671 151.367 57.6671 -11903 -340.363 149.132 -337.599 -12903.4 GPRESSURE: 2970800 732.233 -219.263 95.7852 67.0524 346.193 -192.17 189.013 -265.697 -1027.18 PRESSAVG: 2970800 730.229 -130.916 27.464 -130.916 459.828 15.6675 28.075 14.205 -1143.65 GPRESSAVG: 2970800 732.846 -151.573 27.2773 -124.595 461.807 20.2129 29.5761 16.3512 -1147.7 ENERGY: 2970800 6468.9031 12123.3717 4995.9272 264.0614 -113512.2333 1286.6409 2.5367 0.0000 35236.7200 -53134.0723 308.7222 -88370.7922 -52946.4158 309.0677 -12095.1110 17.0817 455940.9458 15.4680 15.6497 SMD 2970900 -17.8289 -4.74803 -24.3592 0 -0 9.79333 PRESSURE: 2970900 -11441.7 -91.8063 133.978 -91.8063 -12322.1 251.493 139.435 254.641 -13875.9 GPRESSURE: 2970900 524.018 -16.7411 52.9403 42.4353 100.492 308.823 -0.582058 161.468 -1677.48 PRESSAVG: 2970900 711.947 -138.819 32.0148 -138.819 393.933 28.1785 35.7298 31.2743 -1222.28 GPRESSAVG: 2970900 711.425 -140.049 21.7764 -133.019 397.596 36.6038 35.2365 24.225 -1213.8 ENERGY: 2970900 6425.5625 12239.4292 4972.1407 237.4078 -113066.9600 886.8585 4.5801 0.0000 35159.7361 -53141.2450 308.0477 -88300.9811 -52956.3844 308.5728 -12546.5478 -350.9905 455906.0245 -38.8015 -34.9275 SMD 2971000 -16.985 -4.23537 -24.3882 0 -0 19.5356 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2971000 -11359 -251.748 -155.675 -251.748 -12795.9 -253.007 -156.464 -258.435 -13914.2 GPRESSURE: 2971000 913.256 -72.5003 -217.201 -49.332 -322.066 -91.3486 -152.319 -91.1396 -1584.01 PRESSAVG: 2971000 762.567 -62.7024 18.4765 -62.7024 438.796 -28.6946 20.0501 -29.554 -1134.54 GPRESSAVG: 2971000 762.46 -57.9154 24.4856 -64.6821 440.403 -37.7592 31.9589 -19.5068 -1136.35 TIMING: 2971000 CPU: 39268.5, 0.0228822/step Wall: 39268.5, 0.0228822/step, 27.2552 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2971000 6387.2544 12140.0923 4969.9985 255.7089 -113098.3007 1038.5942 2.5991 0.0000 35145.5629 -53158.4905 307.9236 -88304.0534 -52972.0483 308.4101 -12689.7025 -330.9399 455771.4726 22.2751 22.1703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2971000 WRITING COORDINATES TO DCD FILE AT STEP 2971000 WRITING COORDINATES TO RESTART FILE AT STEP 2971000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2971000 FINISHED WRITING RESTART VELOCITIES SMD 2971100 -16.952 -4.23461 -24.6999 0 -0 127.471 PRESSURE: 2971100 -11146.4 -407.781 150.05 -407.781 -11467.6 -216.454 152.122 -221.874 -13219.2 GPRESSURE: 2971100 1361.73 -574.756 108.168 -325.677 890.14 -28.3692 69.8803 -15.6505 -885.428 PRESSAVG: 2971100 799.349 -138.017 50.7173 -138.017 443.655 8.52642 50.4859 3.32887 -1190.93 GPRESSAVG: 2971100 792.295 -139.439 43.8437 -138.539 429.502 8.7619 40.2958 3.6485 -1192.52 ENERGY: 2971100 6422.3966 12166.8611 5011.4562 254.3035 -113266.6612 1196.1722 2.3913 0.0000 35073.0719 -53140.0083 307.2884 -88213.0802 -52962.4378 308.4736 -11944.4309 455.4797 455932.8905 17.3571 9.7599 SMD 2971200 -16.8672 -4.29074 -24.9359 0 -0 209.09 PRESSURE: 2971200 -11272.1 -87.2933 391.034 -87.2933 -11890.9 67.2269 393.83 70.8936 -13261.7 GPRESSURE: 2971200 965.371 -183.668 246.998 -249.473 671.778 181.5 452.128 -22.4452 -1157.24 PRESSAVG: 2971200 765.392 -75.8211 93.3877 -75.8211 350.538 47.1465 99.706 45.8717 -1171.21 GPRESSAVG: 2971200 758.187 -62.769 102.572 -81.8849 355.416 48.9734 94.9485 47.2152 -1175.54 ENERGY: 2971200 6426.2480 12103.4519 4922.6427 248.6626 -113474.2212 1373.0948 1.6891 0.0000 35225.0189 -53173.4132 308.6197 -88398.4321 -52983.1675 308.3221 -12141.5805 159.9700 455391.3987 -18.4268 -20.6441 LDB: ============= START OF LOAD BALANCING ============== 39280.7 LDB: ============== END OF LOAD BALANCING =============== 39280.7 SMD 2971300 -16.3548 -4.31629 -24.7637 0 -0 148.945 PRESSURE: 2971300 -10964.6 -293.187 142.97 -293.187 -11817.4 21.2488 146.799 16.1452 -13633.9 GPRESSURE: 2971300 892.216 -420.199 111.764 -458.386 249.082 85.1672 207.514 98.27 -1331.29 PRESSAVG: 2971300 756.421 -42.6724 85.1704 -42.6724 447.749 53.7247 85.3141 51.6506 -1104.21 GPRESSAVG: 2971300 762.518 -54.8479 79.3443 -29.7357 443.519 56.0338 95.0736 49.3873 -1105.41 ENERGY: 2971300 6508.5337 12183.5557 5051.8484 232.3643 -113343.8372 1155.9479 3.1221 0.0000 34918.5833 -53289.8818 305.9349 -88208.4651 -53109.3365 307.8356 -12138.6420 -63.3297 455861.9656 33.3204 33.5428 LDB: ============= START OF LOAD BALANCING ============== 39283 LDB: TIME 39283 LOAD: AVG 1.5135 MAX 1.55194 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22849 LDB: TIME 39283 LOAD: AVG 1.5135 MAX 1.55194 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22849 LDB: ============== END OF LOAD BALANCING =============== 39283 SMD 2971400 -16.8164 -4.48172 -24.6077 0 -0 94.3721 PRESSURE: 2971400 -11284.1 161.129 24.5207 161.129 -11560 13.1321 35.4266 14.2882 -13739.5 GPRESSURE: 2971400 645.865 -28.6756 2.94571 64.7816 -77.9529 189.082 122.486 14.8292 -1446.85 PRESSAVG: 2971400 857.08 -99.6074 100.572 -99.6074 466.722 2.26119 110.329 -0.455316 -1325.14 GPRESSAVG: 2971400 859.171 -104.315 108.179 -93.2117 461.652 1.14839 106.119 -3.07096 -1314.1 ENERGY: 2971400 6424.9048 12036.9129 5014.5853 233.5127 -113087.1227 867.3748 2.9589 0.0000 35226.9145 -53279.9589 308.6363 -88506.8734 -53094.0034 307.6874 -12194.5458 -292.9781 456369.8323 -0.4451 2.2415 SMD 2971500 -16.8644 -4.70062 -24.5033 0 -0 57.7708 PRESSURE: 2971500 -10829 -160.528 134.419 -160.528 -11446.2 -76.4948 139.435 -71.4098 -13729.2 GPRESSURE: 2971500 1167.01 -142.01 101.51 -321.265 432.398 61.2944 161.634 -6.36016 -1412.5 PRESSAVG: 2971500 851.32 -98.0927 47.6451 -98.0927 424.366 -69.6074 54.3984 -68.8699 -1290.41 GPRESSAVG: 2971500 853.739 -98.3455 41.7195 -110.597 425.783 -66.4322 57.2845 -64.9538 -1295.36 ENERGY: 2971500 6375.8696 12232.6173 5048.3770 251.0327 -113568.5748 1250.4884 2.3170 0.0000 35134.8397 -53273.0332 307.8296 -88407.8729 -53089.3736 308.1835 -12001.4268 62.3021 455159.8031 -4.9079 -5.2804 SMD 2971600 -16.8057 -4.90838 -24.4088 0 -0 24.5796 PRESSURE: 2971600 -11411.7 -76.3242 -140.066 -76.3242 -11196.4 -199.185 -135.289 -196.82 -13586.4 GPRESSURE: 2971600 604.691 -162.389 27.8965 98.7196 648.353 19.4558 -130.288 -74.5982 -1418.98 PRESSAVG: 2971600 842.695 -158.657 9.78072 -158.657 541.621 -29.5785 14.8502 -23.5558 -1343.44 GPRESSAVG: 2971600 840.392 -147.314 22.7796 -155.945 550.409 -15.3883 9.30562 -20.7407 -1342.39 ENERGY: 2971600 6444.8848 12122.7100 5029.5330 244.3077 -113173.7925 1140.9190 3.3133 0.0000 34817.9285 -53370.1961 305.0530 -88188.1246 -53188.2755 307.5900 -12064.8564 -55.3120 456765.4633 13.6252 16.1364 SMD 2971700 -17.1357 -4.9887 -24.7572 0 -0 145.292 PRESSURE: 2971700 -11466.3 32.7207 31.8377 32.7207 -11565.1 -50.808 39.6656 -56.2484 -13500.7 GPRESSURE: 2971700 684.641 201.085 -51.0327 -28.6443 400.469 -82.5991 63.0537 -45.4989 -1180.26 PRESSAVG: 2971700 774.999 -56.0008 34.6779 -56.0008 546.822 -69.1915 40.7426 -70.1748 -1337.6 GPRESSAVG: 2971700 782.463 -56.0858 27.6553 -65.9191 546.911 -82.9894 47.0472 -77.578 -1336.7 ENERGY: 2971700 6397.1808 12084.0800 5036.5266 246.6970 -113396.0985 1330.5797 4.2972 0.0000 34943.6568 -53353.0805 306.1546 -88296.7373 -53168.9965 306.4351 -12177.3587 -31.7158 456120.3611 -5.2606 -2.4424 SMD 2971800 -17.4314 -5.26168 -24.6343 0 -0 102.228 PRESSURE: 2971800 -11495.4 -217.819 -210.905 -217.819 -11635.6 -303.054 -196.229 -318.169 -13730.6 GPRESSURE: 2971800 947.756 -167.131 -307.544 -127.506 586.133 -154.21 -66.1264 -60.2418 -1262.26 PRESSAVG: 2971800 795.304 -129.425 -79.9723 -129.425 490.332 -97.7678 -69.6437 -111.03 -1288.07 GPRESSAVG: 2971800 794.128 -134.682 -83.9425 -122.665 491.008 -101.137 -64.5857 -101.21 -1293.01 ENERGY: 2971800 6427.7428 12309.4669 4979.7949 248.9707 -113463.7414 1184.0428 4.4235 0.0000 34896.6219 -53412.6778 305.7425 -88309.2998 -53227.2467 307.3017 -12287.2021 90.5431 455987.3382 -0.8124 -2.6242 SMD 2971900 -17.6222 -5.15076 -24.7447 0 -0 140.254 PRESSURE: 2971900 -11489.2 -118.501 -739.865 -118.501 -11862.1 -290.173 -724.805 -304.152 -13663 GPRESSURE: 2971900 780.175 -41.7267 -479.836 -200.404 356.442 32.5403 -345.397 -5.69631 -1316.86 PRESSAVG: 2971900 882.042 -114.52 24.6969 -114.52 462.082 -6.38556 41.0579 -21.4434 -1352.5 GPRESSAVG: 2971900 880.889 -111.262 16.6281 -105.447 462.775 -1.84218 46.3297 -29.6312 -1360.2 ENERGY: 2971900 6482.2712 12202.9147 5000.7173 256.0005 -113268.5087 1036.9431 3.3907 0.0000 34929.9846 -53356.2866 306.0348 -88286.2712 -53172.8727 307.3091 -12338.0936 -60.0795 456479.4425 -2.7925 -5.5117 SMD 2972000 -17.3729 -5.09809 -24.6624 0 -0 111.31 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2972000 -11325.8 131.519 -286.204 131.519 -11928.2 -544.317 -279.243 -566.91 -14183.2 GPRESSURE: 2972000 826.112 326.861 45.6757 181.944 169.871 -355.484 -310.495 -269.689 -1955.06 PRESSAVG: 2972000 834.577 -38.6098 -64.4381 -38.6098 482.403 -99.757 -54.0997 -121.172 -1231.27 GPRESSAVG: 2972000 819.377 -42.7418 -51.4571 -47.08 478.967 -98.2861 -56.1025 -125.921 -1218.93 TIMING: 2972000 CPU: 39291.4, 0.022866/step Wall: 39291.4, 0.022866/step, 27.2295 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2972000 6410.2397 12138.6141 4981.6198 247.5418 -113302.3309 1164.4101 2.9267 0.0000 35028.6014 -53328.3773 306.8988 -88356.9787 -53147.9662 307.5543 -12479.0715 -319.6929 456003.4169 28.5695 26.4710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2972000 WRITING COORDINATES TO DCD FILE AT STEP 2972000 WRITING COORDINATES TO RESTART FILE AT STEP 2972000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2972000 FINISHED WRITING RESTART VELOCITIES SMD 2972100 -17.3586 -5.06689 -24.8745 0 -0 184.628 PRESSURE: 2972100 -11641.1 -378.25 -85.2447 -378.25 -11805.7 -146.536 -77.0233 -173.392 -13535.7 GPRESSURE: 2972100 633.259 -98.5856 10.5437 -70.752 835.929 -120.52 -3.89216 -118.384 -1398.84 PRESSAVG: 2972100 776.921 -91.6805 132.657 -91.6805 474.974 0.962257 140.399 -27.1354 -1287.78 GPRESSAVG: 2972100 791.185 -85.0343 130.012 -93.9176 478.806 1.60742 131.665 -21.4108 -1289.45 ENERGY: 2972100 6411.0710 12178.6759 4964.5299 235.0417 -113523.5233 1282.7500 3.3978 0.0000 35136.7978 -53311.2592 307.8468 -88448.0570 -53128.4756 308.2806 -12327.4812 23.4494 455023.7006 -11.9602 -6.4861 SMD 2972200 -17.3185 -5.13254 -24.619 0 -0 95.5207 PRESSURE: 2972200 -11111.8 25.9102 -244.052 25.9102 -12125.2 -163.078 -238.211 -191.014 -13170.9 GPRESSURE: 2972200 1046.15 5.74518 5.34102 184.883 541.75 -98.544 -156.992 216.852 -880.226 PRESSAVG: 2972200 819.389 -149.583 12.4589 -149.583 483.714 23.1305 18.0326 -3.37208 -1338.45 GPRESSAVG: 2972200 815.807 -152.896 14.8259 -139.008 484.205 17.9599 12.8213 0.0178071 -1342.88 ENERGY: 2972200 6378.0825 12192.9354 5038.4624 248.6059 -113610.9121 1339.1811 3.3273 0.0000 35147.1404 -53263.1771 307.9374 -88410.3175 -53072.2560 308.7962 -12135.9968 235.8903 455498.5523 -11.7834 -14.2884 SMD 2972300 -17.1944 -4.8665 -24.7752 0 -0 149.46 PRESSURE: 2972300 -11393.3 -344.765 157.243 -344.765 -12007.7 -164.488 155.143 -188.335 -14060.8 GPRESSURE: 2972300 162.334 -324.469 163.361 -107.557 -129.55 59.2286 59.8917 124.833 -2015.68 PRESSAVG: 2972300 790.851 -168.366 -29.4428 -168.366 335.654 -47.4209 -25.856 -72.233 -1232.48 GPRESSAVG: 2972300 785.889 -173.524 -24.0864 -174.123 330.614 -45.4119 -17.7801 -71.3406 -1232.69 ENERGY: 2972300 6494.1543 12166.3827 5021.6518 240.2046 -113145.3708 940.7640 4.1149 0.0000 35051.3722 -53226.7262 307.0983 -88278.0983 -53039.1069 308.4049 -12487.2837 -660.9671 456507.0150 -35.3265 -38.7296 SMD 2972400 -17.6469 -4.86223 -24.8734 0 -0 183.227 PRESSURE: 2972400 -11649.1 -652.644 85.207 -652.644 -11820 63.0889 80.4791 39.5853 -13388.9 GPRESSURE: 2972400 273.06 -213.754 109.377 -271.824 136.418 -82.7711 31.6881 136.59 -1216.67 PRESSAVG: 2972400 892.537 -138.775 -10.1104 -138.775 469.143 44.8602 -14.6351 20.7898 -1295.09 GPRESSAVG: 2972400 901.339 -133.597 -12.5204 -140.021 465.693 34.5604 -26.8397 19.7055 -1286.63 ENERGY: 2972400 6461.7496 12128.1340 5006.1270 241.5004 -113224.7905 1112.4227 3.1467 0.0000 35118.8117 -53152.8984 307.6892 -88271.7102 -52964.7537 308.2150 -12285.9875 -269.0634 455965.2384 22.1965 26.8016 SMD 2972500 -16.9718 -4.52514 -24.9534 0 -0 210.656 PRESSURE: 2972500 -11617.9 -445.681 -24.4489 -445.681 -12099 -99.4911 -24.2917 -108.483 -13873.5 GPRESSURE: 2972500 757.449 -227.243 -17.9534 -236.875 266.524 18.1866 137.848 -4.0061 -1480.53 PRESSAVG: 2972500 826.222 -220.442 -72.2718 -220.442 467.201 41.6582 -72.3833 29.161 -1234.5 GPRESSAVG: 2972500 829.322 -230.119 -77.3455 -211.481 481.42 52.6588 -64.4355 32.8353 -1236.44 ENERGY: 2972500 6426.3758 12253.9936 5054.1022 252.6725 -113289.4751 978.1414 2.9265 0.0000 35141.1842 -53180.0790 307.8852 -88321.2632 -52989.3281 308.8408 -12530.1475 -152.1855 455829.5843 19.6404 24.7659 SMD 2972600 -17.0893 -4.43133 -24.8785 0 -0 184.304 PRESSURE: 2972600 -11064.3 -292.398 -229.305 -292.398 -12044.8 64.6819 -230.117 47.5136 -13073.3 GPRESSURE: 2972600 998.688 -254.209 -16.1462 -256.653 485.215 11.7755 -164.486 -45.7675 -854.995 PRESSAVG: 2972600 905.902 -246.313 -5.81824 -246.313 433.563 75.9904 -5.77154 64.5682 -1351.08 GPRESSAVG: 2972600 897.305 -246.71 0.0595311 -258.631 424.616 73.558 -6.95962 54.0656 -1353.59 ENERGY: 2972600 6370.8446 12218.3077 5003.4571 243.0862 -113774.0980 1457.8145 2.0966 0.0000 35260.4431 -53218.0482 308.9301 -88478.4913 -53036.3530 308.5812 -12060.7985 209.6362 455020.5608 -3.8704 -10.5558 SMD 2972700 -17.4399 -4.30038 -24.4012 0 -0 18.1495 PRESSURE: 2972700 -11022.6 209.962 212.881 209.962 -12138.9 -153.93 227.53 -189.647 -13570.3 GPRESSURE: 2972700 840.888 210.311 64.9941 116.242 179.811 -59.8579 119.572 -87.0978 -1411.34 PRESSAVG: 2972700 938.201 -114.392 40.6464 -114.392 249.791 36.1163 39.9958 12.9509 -1255.18 GPRESSAVG: 2972700 939.886 -109.767 31.875 -123.63 249.094 33.3238 43.0244 7.602 -1252.3 ENERGY: 2972700 6467.9773 12255.0141 5031.3683 252.6666 -113186.3422 994.1498 3.6024 0.0000 35062.4845 -53119.0792 307.1957 -88181.5637 -52936.5835 309.0011 -12243.9657 -130.2122 456418.0599 -22.3971 -21.1079 SMD 2972800 -17.1994 -4.18499 -24.1969 0 0 -53.1946 PRESSURE: 2972800 -11844.1 -111.097 139.346 -111.097 -12235.4 74.3923 136.603 56.4432 -14269 GPRESSURE: 2972800 349.469 -265.774 -52.6238 -331.801 -82.234 -75.8487 -179.55 57.3604 -1661.63 PRESSAVG: 2972800 882.2 -154.731 152.99 -154.731 325.196 10.6466 154.767 -15.4067 -1228.24 GPRESSAVG: 2972800 890.656 -155.581 157.04 -146.609 332.594 11.9895 145.909 -10.5058 -1234.62 ENERGY: 2972800 6472.7285 12278.7246 5035.1110 243.9495 -113504.1403 1199.2875 4.1700 0.0000 35152.2573 -53117.9118 307.9822 -88270.1691 -52932.4351 308.3527 -12782.8447 -464.7987 456668.6240 -6.9466 -3.7915 SMD 2972900 -17.2721 -4.41666 -24.2502 0 0 -35.0076 PRESSURE: 2972900 -11120.4 126.877 375.064 126.877 -11344.2 -120.655 370.333 -131.019 -13069.9 GPRESSURE: 2972900 977.522 -244.176 136.765 -33.5866 1026.29 -23.8507 283.001 -219.377 -581.347 PRESSAVG: 2972900 827.102 -172.016 93.686 -172.016 402 -87.6293 90.5144 -102.786 -1282.1 GPRESSAVG: 2972900 816.808 -160.446 91.5504 -175.771 387.992 -88.3437 96.5325 -107.633 -1276.29 ENERGY: 2972900 6384.6565 12292.9658 5038.9715 256.9481 -113602.8929 1442.5484 2.4942 0.0000 34999.7879 -53184.5205 306.6464 -88184.3084 -53001.5949 308.5698 -11844.8510 474.1544 455766.9081 -17.6675 -23.8296 SMD 2973000 -16.7803 -4.88061 -24.0835 0 0 -93.26 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2973000 -11507.9 -318.769 28.2927 -318.769 -12102 -331.146 33.2105 -340.538 -13720.3 GPRESSURE: 2973000 439.42 -182.538 122.654 -163.668 292.031 -234.928 124.36 -161.982 -1461.97 PRESSAVG: 2973000 827.148 -245.163 81.6458 -245.163 484.236 -69.1921 82.6745 -79.1997 -1234.49 GPRESSAVG: 2973000 827.159 -247.347 82.5425 -234.785 486.547 -66.8825 78.7868 -65.2287 -1239.64 TIMING: 2973000 CPU: 39314.2, 0.0228645/step Wall: 39314.2, 0.0228645/step, 27.2214 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2973000 6391.7257 12149.2793 4983.8753 258.1005 -113163.1689 1084.8586 1.7079 0.0000 35052.8118 -53240.8099 307.1109 -88293.6217 -53062.2479 308.3796 -12443.4019 -243.5063 455527.1269 25.6297 24.6880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2973000 WRITING COORDINATES TO DCD FILE AT STEP 2973000 WRITING COORDINATES TO RESTART FILE AT STEP 2973000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2973000 FINISHED WRITING RESTART VELOCITIES SMD 2973100 -17.0839 -5.06484 -24.3571 0 -0 1.41004 PRESSURE: 2973100 -10809.4 -546.728 205.31 -546.728 -11307.5 -67.9838 208.404 -81.811 -13323.5 GPRESSURE: 2973100 1233.69 -285.71 7.92697 -437.515 712.508 -216.819 21.1251 -34.0863 -1145.1 PRESSAVG: 2973100 802.234 -106.842 186.747 -106.842 439.691 -66.3182 190.603 -77.5951 -1298.98 GPRESSAVG: 2973100 806.741 -103.112 189.118 -106.534 452.629 -64.5405 196.845 -84.9433 -1296.86 ENERGY: 2973100 6353.5006 12255.1751 4940.8351 244.2147 -113621.2640 1301.4626 2.1612 0.0000 35272.7240 -53251.1909 309.0377 -88523.9149 -53076.3773 308.2912 -11813.4798 267.0352 454210.2717 -19.0187 -12.4968 SMD 2973200 -17.3952 -5.37515 -24.2209 0 0 -46.2422 PRESSURE: 2973200 -10756.8 -311.058 269.916 -311.058 -10938.6 -35.5418 277.298 -42.4424 -13362.7 GPRESSURE: 2973200 1247.48 -67.9275 57.6383 165.102 940.606 73.8451 188.629 51.7935 -1074.7 PRESSAVG: 2973200 732.09 -185.317 156.409 -185.317 520.598 -87.7712 162.379 -98.6617 -1314.44 GPRESSAVG: 2973200 729.964 -191.374 155.616 -187.061 513.6 -96.1803 155.397 -98.47 -1314.2 ENERGY: 2973200 6233.3018 12225.0379 5050.0553 225.5634 -113718.8749 1447.8559 1.8826 0.0000 35258.4120 -53276.7661 308.9123 -88535.1781 -53090.9709 308.5922 -11686.0317 371.1285 454800.2351 -20.5854 -23.5444 SMD 2973300 -17.1341 -5.24436 -24.3473 0 0 -2.66501 PRESSURE: 2973300 -11953.2 -100.297 306.015 -100.297 -12095.1 -542.525 314.032 -547.204 -14019.5 GPRESSURE: 2973300 118.824 -182.075 153.763 31.4237 26.3349 -307.576 -59.0166 -323.308 -1791.03 PRESSAVG: 2973300 765.631 -128.103 167.099 -128.103 404.102 -114.327 173.174 -118.435 -1062.26 GPRESSAVG: 2973300 767.267 -134.276 167.746 -124.885 398.645 -112.39 170.754 -110.927 -1073.38 ENERGY: 2973300 6249.0764 12238.2337 5008.7737 247.6049 -113190.2246 1057.9254 1.3081 0.0000 35093.6480 -53293.6543 307.4687 -88387.3023 -53097.4155 308.1233 -12689.2655 -548.6234 455880.6108 35.8242 30.8428 SMD 2973400 -16.5103 -5.05698 -24.4449 0 -0 30.8773 PRESSURE: 2973400 -11068.9 -344.908 299.869 -344.908 -11139.3 -416.991 299.565 -429.867 -13028.9 GPRESSURE: 2973400 1093.2 -262.715 262.423 -137.904 902.592 -135.522 256.251 -266.796 -802.046 PRESSAVG: 2973400 742.56 -128.23 91.381 -128.23 357.892 -54.9545 94.9831 -63.1923 -1104.4 GPRESSAVG: 2973400 738.442 -132.438 87.6422 -131.579 366.841 -58.8607 106.091 -61.6222 -1100.44 ENERGY: 2973400 6375.1613 12188.2785 5055.7603 270.0711 -113594.2584 1301.5687 0.6425 0.0000 35189.1483 -53213.6278 308.3054 -88402.7761 -53030.1534 308.3241 -11745.7082 397.9146 454838.3558 -1.3151 1.6133 SMD 2973500 -16.5089 -5.35949 -24.7473 0 -0 135.596 PRESSURE: 2973500 -10937.9 -517.046 201.069 -517.046 -11663 13.1035 196.343 4.5686 -13240.7 GPRESSURE: 2973500 1238.4 -337.575 129.103 -271.512 519.047 212.059 60.6624 133.024 -1042.44 PRESSAVG: 2973500 794.607 -215.294 147.53 -215.294 420.485 -20.2927 145.064 -30.1774 -1154.85 GPRESSAVG: 2973500 802.466 -204.415 154.38 -216.012 422.475 -21.5511 137.469 -43.2366 -1147.84 ENERGY: 2973500 6282.1995 12314.6766 4995.9475 230.8003 -113582.4476 1267.4328 0.5021 0.0000 35273.7529 -53217.1359 309.0467 -88490.8888 -53025.9184 309.2197 -11947.1998 238.3356 455038.7418 20.0807 25.7007 SMD 2973600 -16.6533 -5.57206 -24.5916 0 -0 81.1395 PRESSURE: 2973600 -11749.9 -182.323 425.144 -182.323 -11863.3 -305.345 425.856 -315.361 -13666.7 GPRESSURE: 2973600 643.508 -123.128 268.067 -146.358 443.253 -118.657 265.841 -157.154 -1505.83 PRESSAVG: 2973600 731.26 -94.0639 10.8693 -94.0639 401.51 -36.9513 7.54885 -43.582 -1163.25 GPRESSAVG: 2973600 744.945 -95.4311 3.60081 -98.6796 387.696 -34.9107 2.86799 -43.1153 -1168.75 ENERGY: 2973600 6372.6800 12171.5649 5014.0895 274.3130 -113296.1765 1153.0751 0.4787 0.0000 35113.9213 -53196.0540 307.6463 -88309.9753 -53006.8229 308.1876 -12426.6208 -139.6880 456142.3876 -10.1586 -12.0370 SMD 2973700 -16.7421 -5.50375 -24.2465 0 0 -39.0972 PRESSURE: 2973700 -11099.1 -249.82 261.117 -249.82 -11383.9 18.6132 257.008 6.26939 -12940.6 GPRESSURE: 2973700 1202.14 -215.943 187.102 -233.091 785.476 -104.612 251.478 -19.1341 -954.015 PRESSAVG: 2973700 765.454 -238.497 68.5103 -238.497 420.463 -79.8284 66.3135 -95.7811 -1127.16 GPRESSAVG: 2973700 753.817 -237.299 62.0106 -238.644 428.623 -76.095 70.9281 -101.142 -1123.64 ENERGY: 2973700 6267.0298 12249.7653 5061.4966 265.2291 -113603.4151 1318.9247 0.8701 0.0000 35359.3886 -53080.7109 309.7970 -88440.0995 -52894.4539 308.8096 -11807.8431 344.5347 454830.3040 19.5866 19.6012 SMD 2973800 -16.7457 -5.55521 -24.3043 0 0 -19.339 PRESSURE: 2973800 -12140.2 -107.339 -49.4039 -107.339 -12113.6 -307.748 -47.6324 -310.638 -14029.2 GPRESSURE: 2973800 247.919 -224.556 -130.188 -110.635 -20.2789 -86.0978 -58.1482 -21.7527 -2120.43 PRESSAVG: 2973800 772.317 -177.528 -24.0623 -177.528 463.478 4.46893 -23.3915 -4.04075 -1227.75 GPRESSAVG: 2973800 770.793 -176.908 -17.7668 -177.019 459.829 6.26573 -31.7766 6.48418 -1228.65 ENERGY: 2973800 6444.2471 12202.2198 5059.5531 259.1615 -113238.6694 1102.4787 1.1805 0.0000 35067.3013 -53102.5275 307.2379 -88169.8289 -52917.7235 308.7742 -12761.0009 -630.9312 456427.0115 2.6824 0.6561 SMD 2973900 -16.6511 -5.57199 -24.432 0 -0 24.6731 PRESSURE: 2973900 -11341.5 -530.345 -128.197 -530.345 -11378.8 -270.361 -126.698 -272.342 -12926.2 GPRESSURE: 2973900 1358.69 -445.991 -243.046 -587.426 986.256 -196.885 -201.82 -299.234 -934.194 PRESSAVG: 2973900 787.969 -90.3907 -5.48809 -90.3907 456.82 19.8243 -4.55559 16.3645 -1182.2 GPRESSAVG: 2973900 788.664 -97.8841 -6.30275 -75.2647 461.631 11.3499 6.2336 21.0278 -1184.83 ENERGY: 2973900 6354.3970 12183.8698 5004.0486 238.8273 -113759.6880 1617.2366 3.2454 0.0000 35216.1242 -53141.9392 308.5418 -88358.0634 -52962.1853 308.9249 -11882.2001 470.2508 454005.0436 20.8616 21.8207 SMD 2974000 -16.776 -5.27885 -24.372 0 -0 3.45742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2974000 -12005.4 -82.0304 -148.634 -82.0304 -11787 -109.917 -144.736 -116.654 -12819.1 GPRESSURE: 2974000 568.067 -115.867 -163.148 -71.7056 403.677 -276.675 -100.355 -124.676 -860.658 PRESSAVG: 2974000 737.125 -181.376 -38.6349 -181.376 452.543 -35.5002 -33.1321 -41.9812 -1200.8 GPRESSAVG: 2974000 738.112 -179.478 -40.8472 -196.139 440.986 -27.6005 -35.12 -41.3331 -1203.58 TIMING: 2974000 CPU: 39337.1, 0.0228848/step Wall: 39337.1, 0.0228848/step, 27.2393 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2974000 6368.5778 12240.0544 5010.9918 262.5917 -113360.7766 1048.5760 2.1600 0.0000 35154.5533 -53273.2718 308.0023 -88427.8250 -53085.4887 308.2497 -12203.8270 37.0285 454485.4999 -3.7121 -8.1606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2974000 WRITING COORDINATES TO DCD FILE AT STEP 2974000 WRITING COORDINATES TO RESTART FILE AT STEP 2974000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2974000 FINISHED WRITING RESTART VELOCITIES SMD 2974100 -16.4616 -5.09576 -24.2914 0 0 -24.8716 PRESSURE: 2974100 -10960.2 -516.871 11.7236 -516.871 -11606.2 25.5911 17.7442 20.5618 -13432.7 GPRESSURE: 2974100 1163.76 -267.258 292.839 -168.698 531.184 168.145 96.3207 110.435 -1236.51 PRESSAVG: 2974100 807.274 -223.614 22.0984 -223.614 411.677 -59.4868 27.8074 -64.8535 -1181.14 GPRESSAVG: 2974100 800.482 -219.397 20.2354 -232.009 416.714 -64.9153 23.5521 -72.4174 -1182.03 ENERGY: 2974100 6375.8577 12287.0131 5018.5424 258.9680 -113617.6334 1382.8756 2.0844 0.0000 35000.3146 -53291.9774 306.6510 -88292.2920 -53110.9680 308.6215 -11999.7111 152.8112 453320.6856 12.6024 11.7225 SMD 2974200 -16.4163 -5.09379 -24.5254 0 -0 56.0714 PRESSURE: 2974200 -11291.7 -461.737 -62.0077 -461.737 -11287.5 76.9746 -56.0154 65.7622 -12581.5 GPRESSURE: 2974200 860.787 -239.689 87.0118 -264.68 787.109 169.913 92.4997 60.648 -562.344 PRESSAVG: 2974200 734.647 -166.926 65.7911 -166.926 315.539 -58.1949 72.7779 -63.647 -1032.54 GPRESSAVG: 2974200 739.814 -166.02 74.678 -149.795 326.538 -63.8031 72.7644 -61.0805 -1024.84 ENERGY: 2974200 6367.5607 12305.4027 5042.6793 253.1013 -113344.4049 1203.5935 1.6635 0.0000 34818.1810 -53352.2231 305.0552 -88170.4041 -53167.7215 308.2329 -11720.2096 361.8507 453468.8523 5.8830 13.8373 SMD 2974300 -16.5526 -5.22594 -24.5254 0 -0 55.7157 PRESSURE: 2974300 -11659.3 -342.63 20.2414 -342.63 -12141.2 48.8026 20.6086 27.687 -13511 GPRESSURE: 2974300 354.592 -320.474 18.3228 -251.752 21.1692 2.33652 -126.887 168.043 -1382.59 PRESSAVG: 2974300 701.717 -139.628 -41.9277 -139.628 347.369 62.006 -39.4923 44.6117 -1063.49 GPRESSAVG: 2974300 710.639 -140.977 -39.262 -151.503 346.358 74.9728 -36.9022 42.3863 -1068.95 ENERGY: 2974300 6390.6217 12186.2501 5067.2325 259.6456 -113522.9951 1119.1917 3.4454 0.0000 35189.1529 -53307.4552 308.3055 -88496.6081 -53123.0633 307.5125 -12437.1936 -335.6100 454425.4551 -4.8028 -3.9857 SMD 2974400 -16.4475 -5.2738 -24.4947 0 -0 44.7186 PRESSURE: 2974400 -11462 -520.823 234.773 -520.823 -12610 184.196 232.993 172.927 -13009.1 GPRESSURE: 2974400 756.844 -350.641 223.496 -354.017 -15.1719 102.731 149.923 216.894 -1029.78 PRESSAVG: 2974400 828.704 -157.992 150.265 -157.992 219.043 -90.9068 148.794 -107.361 -1059.31 GPRESSAVG: 2974400 822.531 -156.908 134.267 -156.648 229.344 -99.9682 150.156 -109.896 -1058.68 ENERGY: 2974400 6453.1751 12252.4260 5074.1132 260.2821 -113374.2840 1135.9894 2.6855 0.0000 34931.1908 -53264.4218 306.0454 -88195.6126 -53083.7097 308.4260 -12360.3512 -96.0360 453957.0440 -3.8543 -2.2675 SMD 2974500 -16.3609 -5.33206 -24.8673 0 -0 173.792 PRESSURE: 2974500 -11465.4 -222.663 286.465 -222.663 -12425.1 -419.271 288.804 -423.174 -13606.9 GPRESSURE: 2974500 846.163 -87.531 127.742 -112.979 337.264 -421.888 169.606 -20.5668 -1176.48 PRESSAVG: 2974500 851.393 -149.541 202.911 -149.541 360.572 111.923 205.477 106.507 -1231.22 GPRESSAVG: 2974500 851.214 -157.866 201.829 -149.467 351.857 116.575 199.625 106.86 -1224.3 ENERGY: 2974500 6432.3670 12225.2204 5034.4291 252.2167 -113500.0507 1233.3028 2.2195 0.0000 35116.4332 -53203.8619 307.6683 -88320.2951 -53020.6883 308.5181 -12499.1152 2.3152 454236.2343 -6.4198 -7.0755 SMD 2974600 -16.7812 -5.21917 -24.4461 0 -0 27.1362 PRESSURE: 2974600 -11361.4 -310.302 134.415 -310.302 -13089.7 243.312 140.091 244.743 -13461.2 GPRESSURE: 2974600 974.013 -246.946 -45.3093 -247.47 -25.1783 258.626 26.1818 246.682 -1058.93 PRESSAVG: 2974600 878.297 -111.26 164.014 -111.26 346.577 63.8012 167.611 64.5966 -1137.84 GPRESSAVG: 2974600 869.993 -109.401 173.688 -107.221 340.55 64.3472 170.167 53.2036 -1140.85 ENERGY: 2974600 6403.8688 12242.0167 5046.8643 252.8988 -113102.8027 944.0717 1.1072 0.0000 34886.0052 -53325.9699 305.6495 -88211.9751 -53147.5836 307.8592 -12637.4199 -36.6993 454698.7107 29.0115 23.2308 SMD 2974700 -16.8216 -4.84503 -24.07 0 0 -103.884 PRESSURE: 2974700 -10602.8 -642.769 187.952 -642.769 -11971.1 134.895 191.324 131.324 -12524.2 GPRESSURE: 2974700 1582.68 -286.092 215.924 -88.4869 565.231 212.525 113.54 149.422 -391.777 PRESSAVG: 2974700 844.942 -90.3333 134.98 -90.3333 231.024 31.8912 139.668 25.8137 -1162.59 GPRESSAVG: 2974700 845.399 -89.9284 143.635 -81.8496 230.573 35.8709 140.407 29.113 -1172.63 ENERGY: 2974700 6357.4487 12231.7908 4979.8314 247.2299 -113642.0367 1368.0172 1.2318 0.0000 35160.8176 -53295.6693 308.0572 -88456.4869 -53112.6052 307.6846 -11699.3897 585.3775 453530.9999 -28.8763 -32.2183 SMD 2974800 -16.9417 -5.06348 -24.1096 0 0 -90.4748 PRESSURE: 2974800 -11015.5 -25.1474 200.652 -25.1474 -11526.3 185.338 209.943 187.022 -13240.6 GPRESSURE: 2974800 872.396 -37.0795 263.25 57.1483 643.671 185.025 33.5313 276.686 -1144.63 PRESSAVG: 2974800 829.901 -63.4691 10.0588 -63.4691 398.9 40.6627 17.7775 41.2098 -1207.28 GPRESSAVG: 2974800 827.05 -60.5364 6.86298 -81.4691 395.78 46.8976 23.2521 40.4216 -1201.09 ENERGY: 2974800 6345.7172 12172.8011 5001.2311 257.4976 -113556.7436 1302.4080 1.6618 0.0000 35216.3346 -53259.0922 308.5436 -88475.4268 -53068.1533 308.6603 -11927.4364 123.8134 455026.6887 7.1744 7.2474 SMD 2974900 -16.7475 -4.51985 -24.1836 0 0 -65.1164 PRESSURE: 2974900 -11473.6 362.733 95.2174 362.733 -12399.2 27.5212 104.595 31.2825 -13336.8 GPRESSURE: 2974900 599.66 287.43 -14.4257 153.945 213.011 44.6798 39.4725 9.68764 -1176.7 PRESSAVG: 2974900 874.05 -3.24362 29.8739 -3.24362 426.2 43.9618 38.5988 50.2932 -1184.35 GPRESSAVG: 2974900 880.643 -4.09421 21.2462 -1.79675 432.339 31.8277 28.9209 61.725 -1188.32 ENERGY: 2974900 6411.1959 12327.7634 5004.8712 247.6795 -113566.5698 1154.8703 1.9884 0.0000 35257.4182 -53160.7829 308.9036 -88418.2011 -52970.6091 308.8611 -12403.1792 -121.3445 455209.4701 38.6332 41.5556 SMD 2975000 -16.8932 -4.51105 -24.4914 0 -0 41.4643 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2975000 -11309.4 251.819 22.8478 251.819 -11850.9 -177.104 38.8182 -163.656 -14353.1 GPRESSURE: 2975000 624.423 96.4904 -122.874 149.3 348.672 44.653 -57.1619 43.0895 -1907.1 PRESSAVG: 2975000 867.565 5.24375 9.52144 5.24375 453.778 70.975 19.9092 78.8372 -1371.18 GPRESSAVG: 2975000 867.778 1.04834 8.4824 6.91985 451.549 71.2894 18.239 80.4458 -1358.04 TIMING: 2975000 CPU: 39360, 0.0229046/step Wall: 39360, 0.0229046/step, 27.2564 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2975000 6374.9068 12318.2934 5074.4002 249.0979 -113541.1514 1369.6952 2.7230 0.0000 35036.7644 -53115.2705 306.9703 -88152.0349 -52929.1225 309.0535 -12504.4667 -311.3351 455436.6243 -16.6108 -12.9029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2975000 WRITING COORDINATES TO DCD FILE AT STEP 2975000 WRITING COORDINATES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART VELOCITIES SMD 2975100 -16.5024 -4.67008 -24.7272 0 -0 123.035 PRESSURE: 2975100 -11091.2 310.927 217.758 310.927 -11569 -190.327 224.933 -180.303 -12593.6 GPRESSURE: 2975100 1066.99 84.6043 57.6763 14.6056 691.917 -16.9068 72.8445 -87.0334 -775.7 PRESSAVG: 2975100 938.853 -56.2667 56.5331 -56.2667 383.501 120.961 68.3618 131.286 -1216.65 GPRESSAVG: 2975100 931.654 -54.8958 60.9679 -43.8056 380.391 128.663 74.6814 140.999 -1225.2 ENERGY: 2975100 6276.0853 12414.4541 4992.0471 243.7867 -113701.9978 1431.7977 1.0946 0.0000 35209.3269 -53133.4054 308.4822 -88342.7323 -52953.3722 308.5383 -11751.2697 327.7360 454962.1962 35.2352 28.9481 SMD 2975200 -16.884 -4.70379 -24.3073 0 0 -23.158 PRESSURE: 2975200 -11465.6 -94.4068 385.248 -94.4068 -11828.8 419.863 389.103 417.503 -13031.3 GPRESSURE: 2975200 874.206 43.4928 176.267 -91.8879 502.057 276.105 115.071 348.689 -1081.45 PRESSAVG: 2975200 792.153 24.2654 166.06 24.2654 369.473 116.065 170.465 120.562 -1195.6 GPRESSAVG: 2975200 794.298 32.8918 169.126 14.9886 370.577 109.584 168.003 105.084 -1190.35 ENERGY: 2975200 6346.8948 12188.4817 5014.6198 252.6782 -113516.1032 1287.3670 1.1858 0.0000 35246.0898 -53178.7862 308.8043 -88424.8759 -52999.7726 308.9552 -12108.5694 98.2702 455052.9799 -11.3234 -8.4909 LDB: ============= START OF LOAD BALANCING ============== 39372.3 LDB: ============== END OF LOAD BALANCING =============== 39372.3 SMD 2975300 -16.7416 -4.80333 -23.8112 0 0 -195.862 PRESSURE: 2975300 -11908.4 -208.631 379.655 -208.631 -11600.5 -66.4035 390.738 -69.8619 -13437.3 GPRESSURE: 2975300 401.293 11.6886 339.404 -76.6127 633.521 -54.1816 47.0756 -46.7257 -1105.92 PRESSAVG: 2975300 751.185 -78.5402 125.37 -78.5402 462.137 104.644 134.063 102.203 -1167.46 GPRESSAVG: 2975300 754.314 -83.4408 116.395 -66.2244 463.953 106.398 132.477 105.801 -1170.89 ENERGY: 2975300 6240.5518 12206.3245 4996.8316 256.6421 -113489.2783 1215.0343 1.3374 0.0000 35456.6590 -53115.8976 310.6492 -88572.5567 -52916.1502 308.8603 -12315.3821 -23.7012 455356.3703 15.2882 15.7919 LDB: ============= START OF LOAD BALANCING ============== 39374.5 LDB: TIME 39374.5 LOAD: AVG 1.51709 MAX 1.55865 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2312 LDB: TIME 39374.5 LOAD: AVG 1.51709 MAX 1.55865 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2312 LDB: ============== END OF LOAD BALANCING =============== 39374.6 SMD 2975400 -16.3871 -4.98667 -24.3385 0 0 -13.0344 PRESSURE: 2975400 -11272.1 -377.565 207.885 -377.565 -11912.5 219.798 213.722 224.725 -13510.1 GPRESSURE: 2975400 746.8 -106.147 16.0588 -120.168 258.259 88.8295 223.696 17.3821 -1143 PRESSAVG: 2975400 753.434 -139.309 148.539 -139.309 354.431 94.8921 155.738 93.9012 -1150.51 GPRESSAVG: 2975400 748.746 -127.91 158.012 -146.652 349.843 102.173 151.371 86.1026 -1150.5 ENERGY: 2975400 6305.2414 12372.1612 4990.2973 275.7272 -113391.0426 1178.7366 0.7904 0.0000 35194.7244 -53073.3641 308.3543 -88268.0885 -52887.2220 308.4418 -12231.5325 -45.9802 456312.7770 -14.2133 -17.3021 SMD 2975500 -16.3536 -4.81675 -24.0111 0 0 -127.107 PRESSURE: 2975500 -11137.5 -474.113 150.745 -474.113 -11876.6 -62.3531 165.484 -58.7884 -13213.9 GPRESSURE: 2975500 887.312 -137.295 69.2841 -320.481 383.789 -256.733 180.944 -220.648 -909.546 PRESSAVG: 2975500 680.337 -107.942 60.2291 -107.942 350.643 99.0354 70.1875 100.401 -1062.26 GPRESSAVG: 2975500 683.572 -119.818 62.9111 -104.063 357.706 88.1484 76.5845 103.2 -1066.95 ENERGY: 2975500 6370.7026 12276.9649 4998.2575 250.1575 -113367.9795 1225.6481 0.9322 0.0000 35152.2193 -53093.0974 307.9819 -88245.3167 -52913.8670 309.5704 -12076.0414 120.5180 456344.4194 -10.4261 -8.5586 SMD 2975600 -16.2713 -4.77788 -23.8819 0 0 -172.352 PRESSURE: 2975600 -10652.8 -547.12 232.926 -547.12 -11515.3 539.424 247.271 540.661 -13223.8 GPRESSURE: 2975600 1339.91 -258.894 39.7692 -172.777 471.598 349.877 115.03 270.969 -775.395 PRESSAVG: 2975600 879.64 -140.066 -37.4726 -140.066 417.085 122.817 -21.9459 127.301 -1229.44 GPRESSAVG: 2975600 880.726 -136.257 -43.5675 -142.454 414.554 124.376 -24.0146 135.085 -1229.1 ENERGY: 2975600 6394.0426 12254.2740 5008.8537 271.7150 -113354.9756 1267.8229 1.7098 0.0000 35119.0170 -53037.5406 307.6910 -88156.5576 -52860.8914 309.6744 -11797.2789 345.3695 456210.4077 22.4282 22.0612 SMD 2975700 -16.3409 -4.96924 -24.1068 0 0 -94.5626 PRESSURE: 2975700 -11551.2 -252.108 104.284 -252.108 -11937.9 357.47 116.769 366.119 -13720.1 GPRESSURE: 2975700 552.803 -161.628 17.2011 -87.654 156.887 134.696 81.8993 115.275 -1428.18 PRESSAVG: 2975700 742.611 -99.4278 132.223 -99.4278 381.408 232.172 146.591 235.842 -1172.22 GPRESSAVG: 2975700 751.709 -100.121 132.631 -102.589 368.02 233.618 142.005 237.382 -1171.74 ENERGY: 2975700 6381.2372 12317.2119 4984.6809 258.9636 -113413.4229 1126.3816 2.5657 0.0000 35388.8549 -52953.5269 310.0551 -88342.3819 -52762.6933 309.1911 -12403.0691 -239.4966 456420.0528 -16.0660 -17.3373 SMD 2975800 -16.2152 -5.03073 -24.076 0 0 -105.617 PRESSURE: 2975800 -11000.4 -140.514 -148.516 -140.514 -11246.3 586.386 -136.255 577.671 -13230.9 GPRESSURE: 2975800 1092.94 33.7403 -275.345 -160.496 969.629 300.487 -82.493 218.22 -1268.73 PRESSAVG: 2975800 787.03 -65.0154 69.1485 -65.0154 358.427 95.1531 80.5776 95.1995 -1172.82 GPRESSAVG: 2975800 775.348 -73.0074 58.7141 -65.9053 373.92 98.4799 92.8219 84.1686 -1173.68 ENERGY: 2975800 6372.6309 12186.3165 5027.9373 240.4248 -113448.7559 1438.7778 3.1234 0.0000 35160.6705 -53018.8746 308.0559 -88179.5452 -52834.3924 309.4296 -11825.8577 264.6123 455848.6651 -9.1221 -8.1359 SMD 2975900 -16.2624 -4.94039 -24.233 0 0 -51.4137 PRESSURE: 2975900 -10682.7 -348.598 119.255 -348.598 -11151.8 81.0632 125.005 79.2304 -13231.3 GPRESSURE: 2975900 1328.17 -249.54 -31.592 -196.69 790.945 13.4699 -66.8226 65.0119 -993.559 PRESSAVG: 2975900 883.317 -31.933 41.7703 -31.933 445.961 53.1947 50.0126 52.9188 -1243.32 GPRESSAVG: 2975900 879.643 -19.1804 52.3076 -38.0216 445.339 54.8632 41.7467 43.602 -1243.68 ENERGY: 2975900 6344.0065 12106.4226 4983.3136 254.6725 -113277.3729 1364.5044 3.8972 0.0000 35273.0492 -52947.5070 309.0405 -88220.5562 -52765.8032 308.6599 -11688.5910 375.1868 457267.0342 28.6519 27.0992 SMD 2976000 -16.3703 -4.98532 -24.264 0 0 -40.9917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2976000 -11685.5 -144.254 282.284 -144.254 -11731.9 175.323 289.763 172.096 -13812.3 GPRESSURE: 2976000 667.63 53.008 49.7784 29.2957 219.773 140.905 255.617 -36.5956 -1645.28 PRESSAVG: 2976000 800.152 -85.4895 77.776 -85.4895 392.218 111.218 84.2057 108.295 -1295.57 GPRESSAVG: 2976000 805.821 -99.0438 78.3593 -74.6244 387.055 108.833 88.8548 112.443 -1290.62 TIMING: 2976000 CPU: 39383, 0.0229302/step Wall: 39383, 0.0229302/step, 27.2805 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2976000 6450.5586 12287.2110 5010.5103 273.7424 -113268.5463 1161.9672 1.4132 0.0000 35110.9536 -52972.1900 307.6203 -88083.1436 -52788.8834 309.3982 -12409.8812 -252.6244 457301.9595 -34.4014 -32.5814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2976000 WRITING COORDINATES TO DCD FILE AT STEP 2976000 WRITING COORDINATES TO RESTART FILE AT STEP 2976000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2976000 FINISHED WRITING RESTART VELOCITIES SMD 2976100 -16.4219 -4.68563 -24.201 0 0 -63.24 PRESSURE: 2976100 -12106.5 -171.279 -205.728 -171.279 -11655 -146.79 -198.813 -148.456 -13853.8 GPRESSURE: 2976100 412.468 39.9604 -179.763 10.5719 631.231 -234.781 -61.8476 -267.2 -1645.74 PRESSAVG: 2976100 755.097 -82.8374 6.41184 -82.8374 547.922 -87.7094 13.7072 -87.2319 -1264.75 GPRESSAVG: 2976100 760.342 -79.8713 9.37961 -85.6003 547.743 -83.5134 18.6163 -80.927 -1266.33 ENERGY: 2976100 6430.0084 12185.3718 4969.3876 251.1171 -113254.2225 1140.4887 1.1034 0.0000 35294.8068 -52981.9387 309.2311 -88276.7455 -52795.7366 309.5693 -12538.4210 -200.6796 456796.2416 12.7552 13.9168 SMD 2976200 -16.2616 -4.1864 -24.084 0 0 -104.203 PRESSURE: 2976200 -11591.3 -336.628 218.635 -336.628 -12349.7 4.70001 217.102 0.882559 -13432.7 GPRESSURE: 2976200 386.334 -298.633 223.606 -246.206 125.457 -109.026 169.191 -100.212 -1647.1 PRESSAVG: 2976200 726.46 -36.0655 33.7056 -36.0655 501.228 -33.0971 34.5401 -38.5316 -1259.51 GPRESSAVG: 2976200 717.845 -29.3779 29.6297 -45.4075 506.386 -46.6379 31.6374 -33.7242 -1256.91 ENERGY: 2976200 6338.5192 12259.1379 4985.4907 252.6657 -113282.6003 1154.6795 1.1674 0.0000 35305.5403 -52985.3995 309.3252 -88290.9399 -52798.9386 308.8014 -12457.8730 -378.4355 455477.2877 -10.6068 -10.8935 SMD 2976300 -16.2781 -4.52853 -23.9905 0 0 -137.037 PRESSURE: 2976300 -11167 -57.2336 473.915 -57.2336 -11263.5 119.083 484.445 114.484 -12969.9 GPRESSURE: 2976300 1307.61 -282.092 389.849 60.1384 1030.73 130.485 221.796 181.613 -831.467 PRESSAVG: 2976300 765.381 -176.498 43.4204 -176.498 481.386 -30.6875 46.5358 -33.3181 -1177.26 GPRESSAVG: 2976300 769.994 -186.475 41.2593 -163.504 478.35 -24.3459 50.2842 -28.7314 -1169.3 ENERGY: 2976300 6304.4562 12321.1488 5015.1414 239.7421 -113474.9520 1392.0670 0.8729 0.0000 35212.6467 -52988.8768 308.5113 -88201.5235 -52810.2879 309.8016 -11800.1432 502.2891 454359.4716 23.1705 26.3486 SMD 2976400 -16.5736 -5.27001 -23.8097 0 0 -200.187 PRESSURE: 2976400 -11680.4 154.152 222.556 154.152 -11781 -136.808 229.046 -134.647 -13356.4 GPRESSURE: 2976400 793.326 -40.7938 81.2069 69.4585 468.375 -81.4801 109.764 54.3872 -974.82 PRESSAVG: 2976400 667.367 -68.7248 86.7489 -68.7248 413.735 39.3885 92.3931 41.7434 -1118.32 GPRESSAVG: 2976400 667.934 -73.4732 84.9107 -76.5712 414.513 38.6263 81.459 37.5355 -1126.05 ENERGY: 2976400 6387.9469 12204.4398 5025.5662 263.4401 -113425.9923 1284.7709 1.3396 0.0000 35252.4363 -53006.0526 308.8599 -88258.4889 -52819.6725 309.3519 -12272.5796 95.6273 454898.5374 -12.4059 -14.5332 SMD 2976500 -16.4092 -5.39252 -23.8851 0 0 -174.352 PRESSURE: 2976500 -11611 -29.9392 82.9031 -29.9392 -11372.9 163.278 88.494 166.209 -13305.2 GPRESSURE: 2976500 835.045 53.2686 186.48 -185.912 648.658 84.1899 222.011 126.008 -1028.36 PRESSAVG: 2976500 639.987 -100.63 41.8818 -100.63 516.231 77.077 47.4707 77.8329 -1067.71 GPRESSAVG: 2976500 642.053 -85.2258 39.4868 -106.142 512.198 75.516 59.716 84.7844 -1066.74 ENERGY: 2976500 6377.5914 12288.9766 5040.0304 265.9978 -113556.9418 1355.1062 2.2404 0.0000 35180.9877 -53046.0113 308.2339 -88226.9990 -52861.3300 309.2717 -12096.3556 151.7819 455081.3247 29.5015 29.1703 SMD 2976600 -16.4954 -4.77039 -23.7175 0 0 -232.915 PRESSURE: 2976600 -11442.7 0.763235 196.704 0.763235 -11552.3 191.117 204.703 197.208 -12818.5 GPRESSURE: 2976600 836.996 -173.337 268.623 -164.924 658.357 38.5273 190.553 216.145 -907.993 PRESSAVG: 2976600 531.5 -51.0546 83.4621 -51.0546 579.126 134.611 91.5258 138.091 -1140.63 GPRESSAVG: 2976600 527.108 -57.0757 90.3779 -38.5298 584.509 129.12 84.8484 128.095 -1143.52 ENERGY: 2976600 6413.1018 12151.4146 5044.2448 282.5362 -113333.7417 1129.8915 2.4654 0.0000 35251.5992 -53058.4883 308.8526 -88310.0874 -52875.8326 308.4651 -11937.8457 195.7866 456072.4765 -10.0004 -10.6349 SMD 2976700 -16.6756 -5.09266 -24.168 0 0 -76.7808 PRESSURE: 2976700 -12109.8 -31.1831 147.242 -31.1831 -11688.5 35.8383 161.896 45.3936 -13687.1 GPRESSURE: 2976700 218.41 -263.902 1.27616 -120.917 194.55 2.42539 226.919 93.2231 -1396.5 PRESSAVG: 2976700 624.609 -52.4228 27.7431 -52.4228 522.599 -7.44076 39.1648 -2.94037 -1114.09 GPRESSAVG: 2976700 620.766 -43.3612 29.6432 -50.4354 520.006 2.47226 44.0746 -5.79217 -1113.95 ENERGY: 2976700 6444.0354 12238.2588 4936.6471 239.9490 -113256.2860 1060.8780 2.7274 0.0000 35210.6966 -53123.0937 308.4942 -88333.7904 -52932.2827 309.0800 -12495.1404 -327.8483 456636.9134 11.0384 8.9399 SMD 2976800 -16.4879 -5.27283 -23.8511 0 0 -187.194 PRESSURE: 2976800 -11990 7.15455 348.108 7.15455 -11117.7 15.1016 367.223 17.8215 -13746.4 GPRESSURE: 2976800 545.64 1.58578 480.032 147.544 908.913 -25.3959 467.261 155.094 -1316.87 PRESSAVG: 2976800 630.177 -9.66196 140.485 -9.66196 535.102 67.0653 156.876 73.5024 -1181.67 GPRESSAVG: 2976800 635.902 -6.74757 129.458 -19.6065 528.207 74.5139 163.877 79.9234 -1176.46 ENERGY: 2976800 6442.6977 12263.1550 5006.8792 252.0411 -113699.1503 1347.2637 2.2829 0.0000 35211.1685 -53173.6624 308.4984 -88384.8309 -52987.4959 308.7861 -12284.7090 45.8932 455233.3555 -5.4624 -4.1180 SMD 2976900 -16.3676 -5.52666 -23.9967 0 0 -136.972 PRESSURE: 2976900 -11932.5 47.0239 -28.8976 47.0239 -11679.2 -69.0507 -13.785 -72.9478 -13103.2 GPRESSURE: 2976900 296.837 345.728 -8.97081 237.849 245.871 41.0912 -167.436 -86.967 -1107.56 PRESSAVG: 2976900 688.689 87.8463 156.485 87.8463 518.722 59.8175 172.998 60.5266 -1172.26 GPRESSAVG: 2976900 683.482 75.0102 168.228 92.9191 522.955 51.8119 160.6 64.083 -1176.44 ENERGY: 2976900 6429.7464 12302.8282 4949.6341 243.6598 -113401.2350 1115.4173 2.5005 0.0000 35226.3164 -53131.1322 308.6311 -88357.4486 -52946.0771 309.2691 -12238.2790 -188.2825 455736.0052 11.7159 9.9990 SMD 2977000 -16.3649 -5.30375 -23.9464 0 0 -154.795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2977000 -11895.2 -403.367 -72.5853 -403.367 -11618.4 -348.687 -52.4784 -352.807 -13399.5 GPRESSURE: 2977000 209.171 -217.493 -103.767 -128.06 53.765 -234.199 -180.913 -326.924 -1411.88 PRESSAVG: 2977000 678.197 26.5119 71.8469 26.5119 492.684 26.249 88.7875 22.0056 -1133.12 GPRESSAVG: 2977000 678.983 24.3362 76.1103 25.3244 497.159 30.1037 67.3425 17.5071 -1133.68 TIMING: 2977000 CPU: 39405.8, 0.0228672/step Wall: 39405.8, 0.0228672/step, 27.1993 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2977000 6387.1717 12275.0860 5044.0079 238.8811 -113506.4602 1203.0548 3.9839 0.0000 35271.9012 -53082.3737 309.0305 -88354.2749 -52888.9076 308.8452 -12304.3906 -382.9810 456372.2291 12.5883 14.1552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2977000 WRITING COORDINATES TO DCD FILE AT STEP 2977000 WRITING COORDINATES TO RESTART FILE AT STEP 2977000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2977000 FINISHED WRITING RESTART VELOCITIES SMD 2977100 -16.5044 -5.34936 -23.8677 0 0 -182.487 PRESSURE: 2977100 -11410.9 -537.969 41.4335 -537.969 -10936.6 275.651 57.7903 271.655 -13047.2 GPRESSURE: 2977100 1092.97 -53.2306 -54.5843 -230.037 818.792 98.3999 -36.2629 288.172 -1024.18 PRESSAVG: 2977100 602.816 -92.1637 -45.8052 -92.1637 560.015 76.9109 -28.1716 71.1949 -1273.72 GPRESSAVG: 2977100 612.18 -94.1535 -49.9298 -89.1494 565.67 75.5417 -3.36133 64.0874 -1271.28 ENERGY: 2977100 6435.9633 12220.4649 4961.7683 245.6512 -113729.3230 1434.6231 2.3788 0.0000 35295.8162 -53132.6572 309.2400 -88428.4734 -52951.9695 308.7560 -11798.2347 295.8605 455348.9328 -36.9622 -31.1424 SMD 2977200 -16.7369 -5.17584 -23.8264 0 0 -197.188 PRESSURE: 2977200 -11664 -435.732 -153.742 -435.732 -12100.8 402.089 -139.161 386.918 -12987.6 GPRESSURE: 2977200 859.353 -253.811 -17.6725 -222.491 191.945 498.739 -155.206 -46.6419 -1113.55 PRESSAVG: 2977200 679.828 -127.896 58.0918 -127.896 397.493 168.011 74.3574 156.436 -1132.06 GPRESSAVG: 2977200 683.671 -119.269 54.2162 -133.584 400.826 157.373 65.5885 161.858 -1137.16 ENERGY: 2977200 6431.5214 12171.4008 5023.9678 267.4142 -113452.3981 1074.5995 3.4861 0.0000 35397.5299 -53082.4785 310.1311 -88480.0084 -52893.8535 309.0181 -12250.7960 -20.7508 456562.9780 -18.2472 -17.5551 SMD 2977300 -16.5374 -4.97546 -24.155 0 0 -83.3587 PRESSURE: 2977300 -11714.3 -472.797 -137.408 -472.797 -12307.2 302.44 -126.334 305.374 -13333.2 GPRESSURE: 2977300 397.626 -220.379 -54.3141 -226.601 57.8394 253.275 -33.0854 248.157 -1206.79 PRESSAVG: 2977300 710.781 -97.0071 77.2656 -97.0071 391.23 155.745 91.77 152.344 -1111.68 GPRESSAVG: 2977300 709.916 -98.9245 71.9372 -97.1077 388.782 158.715 91.2349 145.256 -1108.87 ENERGY: 2977300 6353.3147 12303.6643 5011.0134 249.8100 -113508.9516 1143.8355 3.7027 0.0000 35304.0463 -53139.5646 309.3121 -88443.6109 -52945.9071 309.1963 -12451.5777 -250.4421 456118.3441 -3.2219 -3.3894 SMD 2977400 -16.3481 -5.01806 -24.146 0 0 -86.8453 PRESSURE: 2977400 -11442.6 -83.175 8.52297 -83.175 -12005.5 277.068 15.7223 268.859 -13300.6 GPRESSURE: 2977400 792.502 157.786 -55.2612 128.636 414.004 -6.08681 107.687 182.116 -1090.03 PRESSAVG: 2977400 795.706 -83.8945 177.703 -83.8945 363.203 229.538 185.475 228.726 -1161.27 GPRESSAVG: 2977400 789.742 -83.7931 183.909 -85.7208 362.082 234.778 189.964 239.727 -1156.87 ENERGY: 2977400 6411.7864 12393.3936 5027.4362 251.9597 -113302.4211 1144.6402 2.5630 0.0000 34984.5969 -53086.0452 306.5133 -88070.6421 -52900.0687 308.7654 -12249.5564 38.8244 456336.8647 -0.7885 -1.6825 SMD 2977500 -16.7654 -4.98466 -24.1017 0 0 -102.603 PRESSURE: 2977500 -11458.8 -354.351 -30.0649 -354.351 -12182.8 182.213 -26.4663 169.204 -12688.4 GPRESSURE: 2977500 1149.35 -189.594 7.48213 -340.318 111.084 56.2274 -78.7876 101.823 -474.171 PRESSAVG: 2977500 870.44 -9.06779 94.8273 -9.06779 271.003 210.395 101.738 200.734 -1152.02 GPRESSAVG: 2977500 871.394 -9.8157 91.9871 -15.0853 270.211 214.975 111.587 189.979 -1159.05 ENERGY: 2977500 6490.3786 12195.8973 5051.5243 260.5329 -113555.1277 1249.0653 2.7615 0.0000 35218.0921 -53086.8758 308.5590 -88304.9679 -52910.9913 309.4433 -12109.9999 262.0891 455154.7522 -3.5248 -5.8163 SMD 2977600 -16.8861 -4.76951 -23.7144 0 0 -237.489 PRESSURE: 2977600 -11144.9 -221.582 128.761 -221.582 -11885.3 159.017 130.9 147.31 -12965.8 GPRESSURE: 2977600 1300.93 -113.146 218.183 25.5524 336.133 114.8 96.3019 -52.7694 -646.004 PRESSAVG: 2977600 745.665 -105.258 51.1081 -105.258 328.326 116.14 52.1632 105.469 -1100.92 GPRESSAVG: 2977600 748.896 -95.6005 65.6572 -102.6 329.813 123.401 42.4303 113.387 -1100.41 ENERGY: 2977600 6406.6689 12335.8404 4965.3551 254.7120 -113535.6390 1281.9236 3.2761 0.0000 35119.4548 -53168.4080 307.6948 -88287.8629 -52984.9810 309.0660 -11998.6843 330.3537 454999.3392 -8.9758 -7.2324 SMD 2977700 -17.0136 -4.9312 -24.2765 0 0 -42.5668 PRESSURE: 2977700 -12084.8 -52.1118 430.962 -52.1118 -11775.9 323.098 426.386 324.647 -13610.9 GPRESSURE: 2977700 291.623 -77.1098 256.615 48.2294 201.685 210.047 176.234 258.436 -1477.38 PRESSAVG: 2977700 722.124 -60.2537 67.3094 -60.2537 423.4 207.322 68.2256 201.242 -1141.56 GPRESSAVG: 2977700 724.109 -68.5288 53.5226 -54.4044 420.007 194.814 76.382 204.953 -1133.85 ENERGY: 2977700 6344.9914 12294.9304 4974.9845 243.6659 -113101.7819 880.3010 3.3094 0.0000 35181.9617 -53177.6376 308.2425 -88359.5993 -52988.2258 308.5148 -12490.5269 -328.0256 455929.0336 1.3200 3.4235 SMD 2977800 -17.0385 -4.68464 -24.4769 0 -0 26.7025 PRESSURE: 2977800 -12292.2 -110.491 74.5923 -110.491 -12279.6 690.865 75.2589 688.787 -13489.8 GPRESSURE: 2977800 407.01 -141.274 23.3984 34.6835 404.986 442.9 -70.0118 529.064 -1347.32 PRESSAVG: 2977800 707.052 -8.07809 161.518 -8.07809 528.394 145.726 157.577 146.73 -1266.3 GPRESSAVG: 2977800 701.738 -14.4464 160.903 -1.57998 534.054 139.62 144.537 137.446 -1270.11 ENERGY: 2977800 6386.4046 12206.1998 5034.0146 266.8798 -113351.0337 1185.9816 4.1229 0.0000 35144.5299 -53122.9006 307.9145 -88267.4305 -52938.1477 308.7248 -12687.1766 -178.4421 455451.3751 -10.2843 -11.4397 SMD 2977900 -17.0776 -4.90559 -24.299 0 0 -35.4258 PRESSURE: 2977900 -11126.4 248.509 -3.62084 248.509 -11521.8 285.047 -4.85634 283.007 -13014.7 GPRESSURE: 2977900 1316.26 237.587 87.4249 75.928 905.729 196.845 286.528 159.777 -665.487 PRESSAVG: 2977900 752.041 42.7791 106.032 42.7791 472.614 149.454 103.903 147.167 -1193.22 GPRESSAVG: 2977900 746.225 49.5964 105.915 38.1136 467.145 146.671 111.356 154.622 -1186.85 ENERGY: 2977900 6372.6993 12147.3471 5011.2161 249.5368 -113350.8069 1316.1848 4.6749 0.0000 35100.1988 -53148.9489 307.5261 -88249.1477 -52962.9974 309.0644 -11887.6424 518.8330 454650.7099 10.4792 8.8397 SMD 2978000 -16.7959 -4.98403 -24.3304 0 0 -24.8575 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2978000 -11462.5 60.5307 229.607 60.5307 -11796.9 85.2768 234.235 76.5014 -13277.3 GPRESSURE: 2978000 722.386 119.431 325.93 239.506 435.687 174.547 100.279 -84.4947 -1316.77 PRESSAVG: 2978000 728.844 -6.64673 234.235 -6.64673 396.842 62.6129 235.133 57.0918 -1139.95 GPRESSAVG: 2978000 728.124 -10.4054 237.94 -5.64079 394.05 70.2352 237.53 61.3365 -1149.07 TIMING: 2978000 CPU: 39428.7, 0.0228955/step Wall: 39428.7, 0.0228955/step, 27.2266 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2978000 6292.0930 12091.1041 5090.7765 280.8889 -113380.6002 1191.8056 2.7644 0.0000 35252.4160 -53178.7517 308.8597 -88431.1676 -52994.7216 308.8092 -12178.9131 -52.8982 455310.9784 -4.7548 -8.9659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2978000 WRITING COORDINATES TO DCD FILE AT STEP 2978000 WRITING COORDINATES TO RESTART FILE AT STEP 2978000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2978000 FINISHED WRITING RESTART VELOCITIES SMD 2978100 -16.9499 -4.81897 -24.3365 0 0 -23.1143 PRESSURE: 2978100 -11236.4 134.766 283.017 134.766 -11651.8 483.474 285.904 464.953 -13514.8 GPRESSURE: 2978100 1053.11 108.463 162.389 168.056 540.873 468.257 202.66 125.624 -1070.88 PRESSAVG: 2978100 694.324 -46.2307 224.025 -46.2307 502.383 126.83 228.349 109.052 -1187.44 GPRESSAVG: 2978100 703.387 -35.0906 208.103 -49.4444 498.913 132.782 233.272 102.366 -1190.92 ENERGY: 2978100 6322.5375 12217.1048 5006.3340 237.3732 -113565.0605 1380.9560 3.1570 0.0000 35240.9208 -53156.6773 308.7590 -88397.5981 -52971.6348 309.2166 -12134.3696 174.3668 455085.9166 3.0903 3.7944 SMD 2978200 -16.6816 -5.06594 -24.7386 0 -0 116.234 PRESSURE: 2978200 -11560.1 -227.413 438.062 -227.413 -12271.9 476.513 446.655 460.844 -14070.6 GPRESSURE: 2978200 355.651 -93.4487 272.965 -72.9346 -107.647 347.436 260.581 414.3 -1776.91 PRESSAVG: 2978200 835.156 -64.1404 127.129 -64.1404 424.328 119.507 133.198 102.966 -1209.54 GPRESSAVG: 2978200 830.051 -69.2419 142.845 -58.2801 430.67 107.98 126.622 100.063 -1208.18 ENERGY: 2978200 6379.9449 12206.3378 4990.9717 257.8591 -113353.5750 1105.4114 3.8568 0.0000 35193.0205 -53216.1729 308.3394 -88409.1935 -53031.1614 308.9353 -12634.2086 -509.6354 455981.4996 16.6496 17.5124 SMD 2978300 -16.7067 -5.07526 -24.6806 0 -0 95.7361 PRESSURE: 2978300 -11451.4 -225.984 568.353 -225.984 -11750.9 310.338 576.421 294.339 -13179.8 GPRESSURE: 2978300 743.51 -187.444 277.733 -160.974 510.423 215.655 360.002 310.031 -1085.86 PRESSAVG: 2978300 807.051 -18.0513 241.525 -18.0513 324.22 -24.3896 246.89 -38.8211 -1082.67 GPRESSAVG: 2978300 816.854 -25.2456 230.089 -20.1213 316.12 -26.0382 245.027 -28.1731 -1082.21 ENERGY: 2978300 6438.3319 12169.0719 4962.9938 272.0506 -113375.4381 1144.9084 3.2353 0.0000 35262.1332 -53122.7131 308.9449 -88384.8463 -52936.0423 309.2900 -12127.3543 56.0231 455304.3220 16.1996 16.9212 SMD 2978400 -16.4608 -4.99105 -24.3951 0 0 -3.77987 PRESSURE: 2978400 -11354.3 -364.689 416.174 -364.689 -11625.2 226.413 434.739 210.353 -13348.4 GPRESSURE: 2978400 999.075 -264.431 18.5123 -221.497 459.936 91.1358 200.592 20.1027 -1102.03 PRESSAVG: 2978400 788.589 -124.065 266.087 -124.065 310.118 111.981 278.288 97.6466 -1150.84 GPRESSAVG: 2978400 784.912 -129.248 271.38 -127.181 316.169 121.029 276.258 89.807 -1143.26 ENERGY: 2978400 6407.3196 12237.4229 5029.2518 254.4764 -113212.8841 1213.3336 3.0780 0.0000 34854.4106 -53213.5912 305.3727 -88068.0018 -53033.8439 308.4159 -12109.2725 118.9943 455829.2084 -17.3768 -14.0605 SMD 2978500 -16.5152 -5.06365 -24.1753 0 0 -80.4916 PRESSURE: 2978500 -12019.9 -236.911 246.404 -236.911 -11702.2 143.867 265.817 121.033 -13967.6 GPRESSURE: 2978500 407.476 -176.29 -44.5002 -62.9282 213.142 90.1835 174.917 197.907 -1480.54 PRESSAVG: 2978500 780.543 -151.663 222.576 -151.663 353.156 -0.842367 244.741 -19.5779 -1086.93 GPRESSAVG: 2978500 784.197 -147.512 223.323 -159.494 351.254 -1.90315 235.501 -15.7225 -1084.22 ENERGY: 2978500 6312.8389 12273.3330 5020.4050 248.7559 -113653.4277 1377.1262 3.4018 0.0000 35194.0098 -53223.5571 308.3480 -88417.5669 -53037.5403 308.0476 -12563.2420 -286.6398 455714.2238 15.5908 17.0767 SMD 2978600 -16.6708 -5.50047 -24.3363 0 0 -24.9204 PRESSURE: 2978600 -11609.2 -568.29 286.989 -568.29 -12129.4 115.904 305.504 99.4023 -13912.9 GPRESSURE: 2978600 701.089 -423.491 -12.8746 -278.998 194.62 166.107 238.431 178.577 -1576.55 PRESSAVG: 2978600 751.363 -100.879 137.543 -100.879 440.493 33.7114 156.77 15.9067 -1226.06 GPRESSAVG: 2978600 745.223 -88.892 139.272 -99.2565 440.536 37.2624 179.892 18.7583 -1231.21 ENERGY: 2978600 6296.4447 12274.5306 4995.6736 257.5201 -113294.3149 1076.3625 2.8711 0.0000 35186.4879 -53204.4244 308.2821 -88390.9123 -53009.2755 308.4947 -12550.5078 -226.9478 455674.8037 -11.4027 -15.1493 SMD 2978700 -16.9695 -5.74869 -24.2746 0 0 -46.6949 PRESSURE: 2978700 -11714.2 -516.931 21.5438 -516.931 -11937.5 315.367 32.3991 305.5 -13338.1 GPRESSURE: 2978700 598.698 -425.21 -3.65053 -392.035 382.682 68.5837 -16.4642 91.9859 -1231.47 PRESSAVG: 2978700 748.862 -90.3653 57.4505 -90.3653 386.943 101.637 72.4747 88.4828 -1193.26 GPRESSAVG: 2978700 748.949 -93.6519 65.3789 -92.351 391.648 92.0171 57.7889 80.8005 -1202.18 ENERGY: 2978700 6388.8451 12244.9377 5020.2145 253.1333 -113474.1845 1323.9850 1.2015 0.0000 35058.7235 -53183.1439 307.1627 -88241.8674 -52993.7599 308.3236 -12329.9299 -83.3649 455343.0961 -19.1503 -20.5272 SMD 2978800 -16.7992 -5.69008 -24.2995 0 0 -38.3917 PRESSURE: 2978800 -11067.7 -243.824 -30.7105 -243.824 -11494.9 157.724 -23.4558 132.564 -12805.5 GPRESSURE: 2978800 1223.38 -207.868 21.8657 -167.364 722.772 76.4723 87.851 -107.836 -678.713 PRESSAVG: 2978800 791.653 -125.77 59.2918 -125.77 371.016 1.8206 68.2268 -12.5869 -1113.19 GPRESSAVG: 2978800 794.237 -130.557 60.3807 -120.09 373.33 0.74831 72.3724 -7.9819 -1116.38 ENERGY: 2978800 6430.6728 12246.1811 5039.6480 248.7275 -113647.2596 1420.2532 2.3402 0.0000 35083.8833 -53175.5535 307.3832 -88259.4368 -52997.1107 309.0177 -11789.3756 422.4797 454438.3800 16.4924 17.0633 SMD 2978900 -16.8406 -5.4735 -24.2346 0 0 -61.2807 PRESSURE: 2978900 -11878.9 -389.429 219.904 -389.429 -11782.4 46.1328 228.604 28.0356 -13393.9 GPRESSURE: 2978900 382.627 -259.572 -0.612898 -265.462 557.882 -107.393 296.113 -91.1253 -1315.66 PRESSAVG: 2978900 729.286 -213.409 117.828 -213.409 365.467 105.48 127.136 82.8564 -1118.59 GPRESSAVG: 2978900 727.514 -213.126 104.751 -212.915 360.923 111.911 126.76 82.603 -1119.05 ENERGY: 2978900 6418.3657 12342.5418 4951.3058 257.1494 -113456.6476 1185.9131 1.6638 0.0000 35156.9179 -53142.7900 308.0230 -88299.7080 -52956.5878 309.1558 -12351.7214 -125.0511 455457.2284 -7.9468 -10.2034 SMD 2979000 -16.8757 -4.98455 -24.5014 0 -0 31.0596 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2979000 -11300.7 -47.6434 406.674 -47.6434 -11525.2 272.191 417.012 248.351 -12693.5 GPRESSURE: 2979000 1192.53 -331.146 384.273 -197.686 644.81 196.974 208.397 147.57 -665.058 PRESSAVG: 2979000 816.622 -205.742 148.958 -205.742 426.487 44.8127 158.76 23.6848 -1200.86 GPRESSAVG: 2979000 815.83 -202.923 153.555 -200.049 423.331 42.0962 156.598 19.1254 -1194.74 TIMING: 2979000 CPU: 39451.7, 0.022968/step Wall: 39451.7, 0.022968/step, 27.3064 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2979000 6318.3342 12183.0719 4995.5215 259.3459 -113581.6720 1259.0222 1.8218 0.0000 35464.9060 -53099.6486 310.7214 -88564.5546 -52900.8567 308.8311 -11839.8157 390.7600 454603.8735 14.0823 14.8055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2979000 WRITING COORDINATES TO DCD FILE AT STEP 2979000 WRITING COORDINATES TO RESTART FILE AT STEP 2979000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2979000 FINISHED WRITING RESTART VELOCITIES SMD 2979100 -17.0811 -4.73407 -24.4412 0 -0 9.7858 PRESSURE: 2979100 -10981.5 -574.229 474.271 -574.229 -11873.3 158.999 500.626 141.274 -13056.4 GPRESSURE: 2979100 949.828 -367.119 439.26 -462.473 -24.071 68.9761 370.828 -17.0812 -1205.79 PRESSAVG: 2979100 797.741 -238.812 178.67 -238.812 397.656 119.559 197.336 99.0434 -1238.04 GPRESSAVG: 2979100 794.27 -241.706 183.109 -240.609 402.294 116.468 198.999 98.8316 -1237.18 ENERGY: 2979100 6390.6940 12225.2904 5047.5107 262.4219 -113298.1114 1148.7392 3.4437 0.0000 35054.8679 -53165.1438 307.1290 -88220.0116 -52976.5239 308.6116 -11970.4096 -93.3438 455788.3327 -14.2132 -13.5398 SMD 2979200 -17.1844 -4.9498 -24.5134 0 -0 34.5158 PRESSURE: 2979200 -12012.2 -397.857 348.448 -397.857 -11728.5 263.296 373.996 249.706 -12933.4 GPRESSURE: 2979200 373.947 -390.375 213.233 -237.192 504.347 284.634 245.413 70.6638 -1081.71 PRESSAVG: 2979200 717.669 -141.809 276.034 -141.809 425.676 89.6691 304.626 76.8058 -1161.91 GPRESSAVG: 2979200 726.098 -138.643 272.587 -144.366 432.951 94.1993 307.988 77.7384 -1165.76 ENERGY: 2979200 6486.1201 12175.0516 4984.0934 243.1034 -113450.7062 1209.1487 3.7469 0.0000 35227.1397 -53122.3026 308.6383 -88349.4423 -52937.7126 308.7263 -12224.7109 -67.8047 454966.0776 -6.1881 -2.2363 LDB: ============= START OF LOAD BALANCING ============== 39463.9 LDB: ============== END OF LOAD BALANCING =============== 39463.9 SMD 2979300 -16.5989 -4.91995 -24.7461 0 -0 115.04 PRESSURE: 2979300 -11447.8 -152.728 22.2099 -152.728 -11822.6 441.45 39.6272 421.281 -13156 GPRESSURE: 2979300 714.007 -126.092 -65.719 145.565 574.257 104.122 -14.6724 178.251 -1089.39 PRESSAVG: 2979300 695.014 -61.7868 159.186 -61.7868 464.391 68.7813 180.266 53.6493 -1177.06 GPRESSAVG: 2979300 693.81 -62.4182 158.933 -60.5813 461.342 71.3194 180.282 51.2396 -1172.76 ENERGY: 2979300 6448.9291 12164.4622 5012.6877 245.0993 -113450.5706 1176.0919 4.1660 0.0000 35213.9067 -53185.2278 308.5223 -88399.1345 -53002.7818 309.0800 -12142.1103 66.2915 455709.5458 -5.8851 -5.8684 LDB: ============= START OF LOAD BALANCING ============== 39466.2 LDB: TIME 39466.2 LOAD: AVG 1.5114 MAX 1.57218 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22886 LDB: TIME 39466.2 LOAD: AVG 1.5114 MAX 1.57218 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22886 LDB: ============== END OF LOAD BALANCING =============== 39466.2 SMD 2979400 -16.6777 -4.55652 -24.5109 0 -0 32.9796 PRESSURE: 2979400 -11846 -375.082 178.965 -375.082 -12525.7 355.185 191.364 326.09 -12907.3 GPRESSURE: 2979400 416.496 -92.2219 69.4778 -284.757 39.6811 279.717 48.0058 64.7824 -1078.71 PRESSAVG: 2979400 809.855 -78.8835 132.155 -78.8835 308.055 78.6613 147.463 53.8982 -1108.07 GPRESSAVG: 2979400 802.793 -79.9507 134.417 -84.6302 304.771 75.0934 148.436 58.3093 -1110.78 ENERGY: 2979400 6433.2777 12116.0204 4979.1343 236.5927 -113370.7559 1260.4029 3.9232 0.0000 35203.6353 -53137.7693 308.4324 -88341.4046 -52948.4189 309.1903 -12426.3183 -207.5107 456610.3317 3.2814 -1.0713 SMD 2979500 -16.8455 -4.16713 -24.4522 0 -0 12.238 PRESSURE: 2979500 -11229.8 -287.719 -38.6698 -287.719 -11565 -5.43035 -27.8612 -32.9214 -12572.7 GPRESSURE: 2979500 925.898 -287.236 -91.0097 -298.089 621.059 26.9013 113.794 -44.2383 -901.723 PRESSAVG: 2979500 735.673 -143.363 156.709 -143.363 362.725 35.9598 182.838 -5.1707 -1049.05 GPRESSAVG: 2979500 743.486 -152.927 150.934 -133.35 355.819 32.5443 184.38 -5.26133 -1050.85 ENERGY: 2979500 6418.7063 12161.0006 4969.5690 248.2183 -113253.5656 1157.3535 3.2344 0.0000 35226.6696 -53068.8140 308.6342 -88295.4836 -52881.7542 308.5491 -11789.2019 215.0778 456689.7733 16.4492 16.1503 SMD 2979600 -16.9255 -4.47481 -24.4544 0 -0 12.6625 PRESSURE: 2979600 -10815.7 -166.995 -527.207 -166.995 -11602.8 -111.473 -522.697 -125.76 -12129.4 GPRESSURE: 2979600 1409.15 -238.906 -434.926 -91.0854 830.216 126.923 -444.256 143.676 -437.142 PRESSAVG: 2979600 672.394 36.0864 113.54 36.0864 343.022 52.5175 121.432 29.8916 -1003.69 GPRESSAVG: 2979600 669.321 43.7804 125.539 20.8089 346.787 60.9369 108.145 34.7452 -1002.39 ENERGY: 2979600 6504.0999 12227.0417 4980.5557 235.3675 -113481.9061 1483.9918 1.2058 0.0000 35044.1635 -53005.4803 307.0352 -88049.6438 -52825.9136 309.5523 -11515.9718 600.7407 456033.2238 3.9079 4.5713 SMD 2979700 -16.9201 -4.5707 -24.3325 0 0 -30.0551 PRESSURE: 2979700 -11654.2 -30.011 -309.107 -30.011 -11868.2 190.168 -303.158 187.993 -12760.1 GPRESSURE: 2979700 599.074 -89.8808 -83.7742 140.117 424.032 348.342 -207.985 168.955 -950.735 PRESSAVG: 2979700 701.758 -41.8246 145.756 -41.8246 283.736 125.632 152.822 115.607 -991.655 GPRESSAVG: 2979700 697.849 -44.7817 140.537 -34.548 287.927 109.58 146.178 114.96 -988.381 ENERGY: 2979700 6380.4959 12388.5144 5027.8202 245.3743 -113114.6840 998.5072 0.8789 0.0000 34953.5059 -53119.5872 306.2409 -88073.0931 -52924.7987 308.9917 -12094.1919 24.1239 456550.3566 -2.0534 -0.8683 SMD 2979800 -16.8977 -4.30418 -24.4782 0 -0 20.2081 PRESSURE: 2979800 -11793.3 9.41518 -68.3677 9.41518 -12110.5 -79.023 -54.1626 -83.5373 -12961.1 GPRESSURE: 2979800 521.851 -21.0372 54.8457 -59.8533 309.316 -24.391 -8.9635 -40.5333 -919.367 PRESSAVG: 2979800 787.502 -24.8255 78.4708 -24.8255 236.673 56.0554 91.621 56.1824 -986.693 GPRESSAVG: 2979800 789.679 -19.2108 78.642 -27.7317 237.077 64.8437 103.397 41.9735 -974.875 ENERGY: 2979800 6496.1798 12084.5577 4993.8120 267.2946 -113387.2558 1211.1989 1.1540 0.0000 35334.4017 -52998.6571 309.5781 -88333.0588 -52811.6420 308.5595 -12288.2980 -29.4000 456345.0870 12.4940 17.2938 SMD 2979900 -17.0567 -4.29429 -24.0881 0 0 -115.665 PRESSURE: 2979900 -11449.7 -39.5338 -66.2577 -39.5338 -11921.4 190.351 -45.6872 163.084 -13177.4 GPRESSURE: 2979900 1039.22 -136.659 32.7277 -115.785 233.381 26.1446 119.275 70.1606 -1101.07 PRESSAVG: 2979900 730.84 -55.7926 64.9994 -55.7926 281.837 45.853 78.5937 34.2073 -990.88 GPRESSAVG: 2979900 738.869 -45.6579 57.4971 -64.8686 281.379 44.9989 79.9536 34.9484 -1006.83 ENERGY: 2979900 6436.1139 12161.3417 5014.0263 245.0456 -113252.0550 1215.4775 1.3586 0.0000 35167.5338 -53011.1575 308.1161 -88178.6914 -52825.0289 309.2343 -12182.8507 57.1746 455627.3420 7.2657 4.4716 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2980000 -17.1268 -4.85705 -24.0755 0 0 -120.361 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2980000 -12166.9 -144.953 -222.594 -144.953 -11812.9 367.088 -218.832 356.664 -13689.7 GPRESSURE: 2980000 264.547 113.613 0.0862427 -196.674 246.868 49.3626 -60.5468 61.4813 -1330.36 PRESSAVG: 2980000 685.459 -134.525 26.4586 -134.525 375.068 45.2049 30.5037 31.8857 -1072.27 GPRESSAVG: 2980000 686.777 -139.179 31.6912 -130.849 368.899 48.2714 24.5726 42.7027 -1066.93 TIMING: 2980000 CPU: 39474.7, 0.0230016/step Wall: 39474.7, 0.0230016/step, 27.34 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980000 6489.8984 12200.7947 5027.1076 226.6361 -113586.5959 1299.9601 1.1621 0.0000 35273.2026 -53067.8344 309.0419 -88341.0369 -52884.5515 309.3313 -12556.5177 -272.9830 455491.9062 -3.9142 -3.7531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2980000 WRITING COORDINATES TO DCD FILE AT STEP 2980000 WRITING COORDINATES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART VELOCITIES SMD 2980100 -16.7595 -5.21842 -24.096 0 0 -113.605 PRESSURE: 2980100 -11443.8 -50.5958 -71.1005 -50.5958 -11659.1 546.885 -69.8794 535.9 -13540.3 GPRESSURE: 2980100 724.114 54.872 58.569 24.2409 298.072 118.974 19.7174 125.148 -1251.64 PRESSAVG: 2980100 846.298 -129.838 5.77493 -129.838 300.081 -18.0414 10.0141 -28.5609 -1117.13 GPRESSAVG: 2980100 839.096 -129.663 14.3111 -111.389 302.136 -13.8872 5.90658 -36.0023 -1107.32 ENERGY: 2980100 6372.4657 12206.1845 5015.7952 237.1411 -113326.4845 1176.0934 2.6840 0.0000 35182.9551 -53133.1655 308.2512 -88316.1206 -52946.6716 309.5491 -12214.4171 -76.4865 456501.1638 9.7482 11.3049 SMD 2980200 -16.6035 -4.72876 -23.9187 0 0 -175.534 PRESSURE: 2980200 -11286.1 -79.6198 -60.9556 -79.6198 -11312.4 -34.3892 -60.6651 -37.7185 -13183.1 GPRESSURE: 2980200 836.345 -188.919 -79.3988 -69.751 521.688 -174.798 49.1288 -41.2111 -886.563 PRESSAVG: 2980200 728.895 -87.1909 -24.1307 -87.1909 316.138 27.057 -21.6163 20.3553 -1077.33 GPRESSAVG: 2980200 721.064 -95.4824 -31.0032 -90.2063 318.982 30.6984 -4.89289 26.6999 -1090.38 ENERGY: 2980200 6358.8133 12222.3415 5012.0434 238.6427 -113294.0086 1247.9009 5.6096 0.0000 35063.0272 -53145.6300 307.2004 -88208.6572 -52961.2698 308.5551 -11927.1806 157.1567 456438.9780 -10.7651 -16.7781 SMD 2980300 -16.5834 -4.62324 -23.9924 0 0 -150.282 PRESSURE: 2980300 -11153.8 190.699 -238.974 190.699 -11433.5 414.613 -241.495 423.341 -13235 GPRESSURE: 2980300 1020.97 136.116 -76.1655 153.344 447.92 275.698 -131.188 222.23 -1002.07 PRESSAVG: 2980300 670.099 -87.2385 -105.464 -87.2385 445.726 96.5672 -107.438 102.207 -1099.51 GPRESSAVG: 2980300 674.656 -93.2835 -103.283 -95.2681 449.764 100.14 -107.708 92.7161 -1094.08 ENERGY: 2980300 6343.1413 12230.3367 4997.9121 261.8536 -113433.3586 1291.2660 4.6069 0.0000 35194.1453 -53110.0966 308.3492 -88304.2419 -52920.2687 307.7230 -11940.7628 155.6058 456872.5431 5.4382 10.1125 SMD 2980400 -17.3396 -4.82871 -24.2906 0 0 -47.0451 PRESSURE: 2980400 -11292.8 -272.091 -373.316 -272.091 -12280.7 273.719 -371.47 287.725 -13396.8 GPRESSURE: 2980400 596.363 -206.649 -416.022 12.465 -67.911 75.3834 -264.93 153.432 -1254.97 PRESSAVG: 2980400 739.488 -152.02 -103.839 -152.02 321.756 75.8677 -102.97 87.9573 -1033.51 GPRESSAVG: 2980400 747.567 -147.2 -104.844 -148.527 318.57 75.6677 -102.675 88.7217 -1030.98 ENERGY: 2980400 6422.7105 12213.1142 4973.9682 259.6727 -113063.2521 1149.2428 2.9757 0.0000 34976.8146 -53064.7534 306.4451 -88041.5680 -52868.5270 307.6158 -12323.4400 -242.1736 457766.7394 9.2447 11.7177 SMD 2980500 -16.8379 -4.72926 -24.1271 0 0 -104.184 PRESSURE: 2980500 -11296 -206.526 -140.05 -206.526 -11846.7 83.0418 -135.149 79.2925 -13706 GPRESSURE: 2980500 876.271 -54.3753 -64.3431 -116.883 427.463 42.2718 -55.636 72.3612 -935.052 PRESSAVG: 2980500 773.5 -73.8683 -101.837 -73.8683 419.48 144.424 -94.6243 146.255 -1146.62 GPRESSAVG: 2980500 768.08 -68.2057 -105.542 -81.3577 424.125 134.093 -96.0288 148.204 -1148.05 ENERGY: 2980500 6486.3146 12054.8791 4979.1922 241.6296 -113476.6895 1400.8652 2.1048 0.0000 35331.2280 -52980.4760 309.5502 -88311.7040 -52794.5360 309.0747 -12282.8689 122.8937 456097.6705 15.4532 14.7172 SMD 2980600 -16.4275 -4.69072 -24.4384 0 -0 3.61923 PRESSURE: 2980600 -11730 -101.458 64.8628 -101.458 -11762.5 -149.347 62.9723 -144.4 -13183.3 GPRESSURE: 2980600 597.596 -120.034 -243.592 -30.9937 531.48 -80.1077 47.7016 -130.89 -576.456 PRESSAVG: 2980600 863.908 -13.6563 -26.4965 -13.6563 339.343 28.7149 -24.6293 28.6424 -1181.2 GPRESSAVG: 2980600 871.049 -19.1806 -24.9617 -13.2886 337.659 35.3399 -27.5128 38.7874 -1184.85 ENERGY: 2980600 6390.0327 12338.4939 4996.0202 237.3806 -113423.8713 1473.2800 2.8420 0.0000 35031.8297 -52953.9922 306.9271 -87985.8219 -52769.6302 308.6258 -12225.2555 184.2068 456243.6063 7.3515 7.9512 SMD 2980700 -16.5471 -4.98656 -24.4779 0 -0 16.9811 PRESSURE: 2980700 -11492.1 -73.7328 -192.352 -73.7328 -11869.3 -206.331 -190.822 -203.461 -13549.2 GPRESSURE: 2980700 685.158 -164.167 -497.078 -90.1592 344.61 -139.243 -328.852 -22.992 -1314.88 PRESSAVG: 2980700 677.379 -9.6789 -65.1758 -9.6789 385.357 17.2471 -64.7401 18.7109 -981.895 GPRESSAVG: 2980700 667.631 -6.12809 -61.6048 -9.68926 383.041 15.1196 -72.4562 19.6263 -984.698 ENERGY: 2980700 6466.3233 12184.3688 5012.4922 218.1035 -112986.9367 996.4080 1.4609 0.0000 35168.1355 -52939.6445 308.1213 -88107.7800 -52758.2254 308.4085 -12303.5477 -95.0388 457425.1451 26.9471 21.9912 SMD 2980800 -16.8894 -4.97665 -24.3892 0 0 -14.1854 PRESSURE: 2980800 -11625.2 -389.188 -12.1924 -389.188 -11938.8 -355.381 -4.76366 -363.616 -13114.5 GPRESSURE: 2980800 619.316 -208.66 33.2108 -289.767 454.143 -324.198 -124.24 -305.572 -1159.98 PRESSAVG: 2980800 818.055 -9.3391 -46.3654 -9.3391 299.377 -25.1499 -41.8971 -31.4084 -1107.02 GPRESSAVG: 2980800 815.707 -10.7008 -53.5832 -3.73824 297.319 -28.2771 -28.8054 -29.2001 -1111.5 ENERGY: 2980800 6471.8494 12219.2415 4997.6947 249.0912 -113544.5144 1533.8133 1.5545 0.0000 35091.7140 -52979.5557 307.4518 -88071.2697 -52795.0059 308.8658 -12226.1609 -28.8395 456708.1508 3.4693 0.5077 SMD 2980900 -16.7056 -4.74535 -24.3181 0 0 -39.2325 PRESSURE: 2980900 -11494.4 93.9504 60.3479 93.9504 -12157.4 -118.67 63.0127 -124.901 -12668.4 GPRESSURE: 2980900 566.626 211.573 214.95 77.7667 180.15 -15.1673 93.0434 -47.1152 -863.162 PRESSAVG: 2980900 721.896 -69.1904 2.95731 -69.1904 461.79 -5.81805 8.06593 -14.1607 -1055.13 GPRESSAVG: 2980900 730.378 -79.5328 19.5806 -68.6796 451.67 -7.03187 4.75862 -21.0431 -1050.17 ENERGY: 2980900 6365.2029 12215.0423 5026.3647 248.9953 -113423.4106 1242.2934 1.2231 0.0000 35291.0172 -53033.2716 309.1979 -88324.2889 -52841.9040 308.9087 -12106.7223 -38.7952 456557.2249 42.8522 43.9603 SMD 2981000 -17.1648 -4.68092 -24.6829 0 -0 87.1784 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2981000 -11128 85.5771 87.4613 85.5771 -11943.6 -239.201 91.4515 -236.184 -12718.5 GPRESSURE: 2981000 992.515 -71.9073 79.2884 -43.1781 164.394 60.9865 153.303 32.4188 -1077.99 PRESSAVG: 2981000 757.858 37.034 51.828 37.034 240.795 -62.8216 54.6087 -64.3594 -1047.12 GPRESSAVG: 2981000 749.178 53.6349 45.2477 28.7806 251.435 -68.4 56.183 -52.2457 -1052.76 TIMING: 2981000 CPU: 39497.7, 0.0230063/step Wall: 39497.7, 0.0230063/step, 27.3392 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2981000 6409.0380 12187.7358 5026.2182 250.1931 -113256.0832 1274.3256 1.3092 0.0000 35080.2751 -53026.9882 307.3516 -88107.2634 -52839.2941 308.8600 -11930.0665 26.3057 458268.6978 -16.1567 -17.3825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2981000 WRITING COORDINATES TO DCD FILE AT STEP 2981000 WRITING COORDINATES TO RESTART FILE AT STEP 2981000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2981000 FINISHED WRITING RESTART VELOCITIES SMD 2981100 -17.2764 -4.55924 -24.8923 0 -0 159.57 PRESSURE: 2981100 -11614.5 -125.699 250.972 -125.699 -11896.6 110.43 286.026 86.0753 -13137.6 GPRESSURE: 2981100 828.945 -155.451 120.722 -59.5649 87.0855 254.766 180.832 83.8142 -1184.02 PRESSAVG: 2981100 813.215 10.7329 23.4215 10.7329 317.314 -14.0661 30.6117 -16.5052 -1075.39 GPRESSAVG: 2981100 817.663 5.64306 17.0786 23.4973 317.217 -7.02505 25.267 -29.7219 -1072.61 ENERGY: 2981100 6477.4640 12128.9635 5036.2292 242.2184 -113442.0787 1369.2362 2.1537 0.0000 35226.8292 -52958.9846 308.6356 -88185.8138 -52783.3346 308.6980 -12216.2600 -89.3295 457854.6343 18.3790 20.7565 SMD 2981200 -16.9748 -5.18466 -24.6117 0 -0 61.7468 PRESSURE: 2981200 -11234.1 -388.026 488.319 -388.026 -11584.7 -46.2475 492.358 -38.3671 -13074 GPRESSURE: 2981200 758.135 -119.797 427.254 -198.593 262.315 -64.154 317.798 -81.3871 -1173.6 PRESSAVG: 2981200 761.659 -4.49485 95.2455 -4.49485 265.466 7.15451 105.334 5.77218 -1053.93 GPRESSAVG: 2981200 756.254 -9.88257 96.1458 0.381897 270.233 4.47046 99.1828 12.7004 -1056.36 ENERGY: 2981200 6442.5133 12332.9436 5034.6806 268.0185 -113574.9236 1533.4432 3.2586 0.0000 35138.5322 -52821.5338 307.8620 -87960.0659 -52634.2782 309.4614 -11964.2789 -51.0505 457983.0958 -8.9340 -9.9567 SMD 2981300 -17.0362 -5.42201 -24.2372 0 0 -68.6979 PRESSURE: 2981300 -11203.1 -216.329 200.291 -216.329 -11641.7 29.5591 206.751 37.2073 -12754.8 GPRESSURE: 2981300 967.954 -130.325 89.1304 -146.203 640.292 226.228 103.745 104.83 -906.845 PRESSAVG: 2981300 619.328 -65.3581 26.6692 -65.3581 391.059 43.8027 31.0487 52.0187 -1125.85 GPRESSAVG: 2981300 634.948 -47.7653 29.1087 -77.7182 386.247 38.2238 30.7894 49.6324 -1118.1 ENERGY: 2981300 6416.3304 12264.7018 5049.2833 273.0260 -113505.0876 1260.0526 2.0326 0.0000 35498.6907 -52740.9702 311.0175 -88239.6609 -52549.8926 310.7171 -11866.5312 233.8003 457081.1947 -38.4871 -32.3019 SMD 2981400 -17.2775 -5.3888 -24.2994 0 0 -47.4688 PRESSURE: 2981400 -12004.2 59.6554 134.913 59.6554 -12172.3 156.875 141.958 157.567 -13403.6 GPRESSURE: 2981400 265.458 203.687 -140.718 172.381 71.6072 46.765 -68.6408 6.82446 -1329.99 PRESSAVG: 2981400 667.849 -16.1876 27.9693 -16.1876 455.224 44.8255 35.3773 49.2511 -1131.62 GPRESSAVG: 2981400 658.852 -26.3098 26.2059 -26.4764 464.879 45.7019 42.2771 41.9946 -1129.02 ENERGY: 2981400 6580.0730 12208.9753 5044.0360 243.0196 -113409.0458 1189.2519 1.6311 0.0000 35245.9213 -52896.1376 308.8028 -88142.0589 -52716.4602 310.6703 -12526.7186 -330.9735 457482.9269 -2.8495 -1.7625 SMD 2981500 -16.6912 -5.13577 -24.6058 0 -0 58.6234 PRESSURE: 2981500 -11786.3 165.358 -7.27994 165.358 -11509.8 -271.993 -7.36161 -275.212 -13368 GPRESSURE: 2981500 500.082 285.781 -102.147 163.364 474.075 -254.515 22.376 -323.334 -1295.5 PRESSAVG: 2981500 614.531 57.5866 -56.4309 57.5866 446.039 10.9871 -51.4287 11.4203 -1128.03 GPRESSAVG: 2981500 614.008 47.2865 -56.4865 77.83 436.101 13.9365 -44.1088 20.7746 -1130.58 ENERGY: 2981500 6456.8415 12189.6859 4994.1616 236.3870 -113411.2061 1330.7483 3.3107 0.0000 35273.5449 -52926.5261 309.0449 -88200.0710 -52735.8506 309.9724 -12221.3392 -107.1144 457403.3267 -22.4859 -26.8221 SMD 2981600 -16.2795 -4.74743 -24.2753 0 0 -56.5383 PRESSURE: 2981600 -11823.8 -45.5088 352.133 -45.5088 -12236.4 -152.101 366.493 -157.113 -13676.7 GPRESSURE: 2981600 505.109 -127.924 256.755 -24.2187 127.157 -37.5128 317.946 -78.9236 -1603.01 PRESSAVG: 2981600 761.116 11.9812 41.7254 11.9812 457.456 -35.5917 50.4393 -39.0619 -1204.49 GPRESSAVG: 2981600 759.132 18.8639 43.1026 10.7146 461.863 -26.4075 47.5455 -42.7734 -1206.51 ENERGY: 2981600 6376.8856 12359.5090 4986.9012 224.0723 -113593.8160 1355.8626 2.3096 0.0000 35411.9418 -52876.3340 310.2574 -88288.2758 -52685.8159 309.5146 -12578.9452 -323.5809 456461.3475 4.6954 4.8274 SMD 2981700 -16.4549 -5.3484 -24.3573 0 0 -28.3884 PRESSURE: 2981700 -11774.9 397.785 131.512 397.785 -11998.9 -182.784 142.218 -174.89 -13591.5 GPRESSURE: 2981700 543.33 288.378 -14.1962 97.0379 373.453 -99.212 173.434 -59.7851 -1683.47 PRESSAVG: 2981700 834.956 50.6632 72.8099 50.6632 493.652 12.0409 84.4622 9.80913 -1217.8 GPRESSAVG: 2981700 830.466 44.6888 85.5875 42.4187 496.048 11.6609 76.5997 12.3547 -1210.56 ENERGY: 2981700 6573.2069 12341.3663 5027.1610 253.2847 -113370.5943 1278.0979 2.2196 0.0000 35102.9238 -52792.3341 307.5500 -87895.2579 -52608.5448 310.3998 -12455.1068 -255.5632 457227.8736 36.9353 38.6523 SMD 2981800 -16.5196 -5.88286 -24.4287 0 0 -3.94059 PRESSURE: 2981800 -11826.5 338.274 326.689 338.274 -11499.1 -18.1134 332.84 -11.2095 -13776.5 GPRESSURE: 2981800 524.373 225.922 207.927 361.492 524.053 39.6157 58.4304 46.1862 -1631.64 PRESSAVG: 2981800 709.785 50.7439 159.508 50.7439 483.793 39.1099 168.758 48.043 -1153.7 GPRESSAVG: 2981800 716.933 57.1723 142.904 48.9312 476.735 36.9293 176.117 34.8524 -1159.25 ENERGY: 2981800 6543.5777 12234.7453 5030.8213 243.5107 -113743.1645 1402.9777 2.9318 0.0000 35352.7005 -52931.8996 309.7384 -88284.6001 -52747.0124 310.1822 -12367.4020 -194.4048 455988.2699 13.2924 11.4722 SMD 2981900 -16.2734 -5.62662 -24.3828 0 0 -20.2308 PRESSURE: 2981900 -11449.4 177.197 260.191 177.197 -11519.5 -257.412 260.797 -253.198 -13381.5 GPRESSURE: 2981900 706.019 126.822 129.936 -5.88004 561.688 29.2895 177.103 34.7299 -1190.05 PRESSAVG: 2981900 779.201 -35.8773 107.261 -35.8773 428.86 21.6698 113.584 28.407 -1143.07 GPRESSAVG: 2981900 778.149 -31.2881 102.367 -37.8287 438.277 23.5973 110.722 22.0367 -1144.04 ENERGY: 2981900 6500.6343 12203.7359 4977.9635 268.2976 -113491.4924 1221.9334 2.9648 0.0000 35389.0495 -52926.9134 310.0568 -88315.9629 -52740.1515 310.3336 -12116.8054 25.8860 456195.0906 21.6632 24.1297 SMD 2982000 -16.3172 -5.70305 -24.1988 0 0 -84.4972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2982000 -11493.2 112.083 260.599 112.083 -11423 -225.412 269.093 -226.504 -12944 GPRESSURE: 2982000 633.28 -266.392 182.911 -115.085 763.564 -178.778 381.045 124.516 -866.524 PRESSAVG: 2982000 694.165 46.3531 180.679 46.3531 522.707 1.87236 184.963 4.21297 -1307.62 GPRESSAVG: 2982000 697.27 41.746 182.815 47.8188 511.654 10.7013 180.698 19.8726 -1307.27 TIMING: 2982000 CPU: 39520.7, 0.0229659/step Wall: 39520.7, 0.0229659/step, 27.2848 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2982000 6485.0946 12262.2551 4964.0984 253.4295 -113512.9776 1284.1046 3.4332 0.0000 35310.2022 -52950.3600 309.3660 -88260.5621 -52762.8048 309.3720 -11953.4232 176.7735 455989.3140 -30.2484 -32.7811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2982000 WRITING COORDINATES TO DCD FILE AT STEP 2982000 WRITING COORDINATES TO RESTART FILE AT STEP 2982000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2982000 FINISHED WRITING RESTART VELOCITIES SMD 2982100 -16.7215 -4.86722 -24.415 0 0 -9.72481 PRESSURE: 2982100 -11080.8 -191.936 333.356 -191.936 -11586.4 61.7348 338.232 61.3491 -13142.5 GPRESSURE: 2982100 1028.23 7.0581 196.064 -93.8274 736.984 99.3154 289.646 -94.5787 -1161.92 PRESSAVG: 2982100 771.525 8.89959 207.661 8.89959 503.705 4.8753 212.958 3.58379 -1261.82 GPRESSAVG: 2982100 773.092 9.47937 213.362 12.0809 506.957 7.74564 214.26 3.89833 -1267.63 ENERGY: 2982100 6480.5687 12339.8103 5008.7604 257.9128 -113568.7096 1303.2386 2.5549 0.0000 35344.6012 -52831.2627 309.6674 -88175.8638 -52640.2915 310.2025 -11936.5560 201.0958 456985.3349 4.4698 4.1389 SMD 2982200 -16.5099 -4.6163 -24.4144 0 0 -10.2983 PRESSURE: 2982200 -11406.4 6.23648 224.371 6.23648 -11894.3 -248.022 228.124 -263.29 -12725.7 GPRESSURE: 2982200 888.076 204.643 -5.89232 36.408 533.962 -184.426 151.072 -106.654 -877.015 PRESSAVG: 2982200 812.362 47.5537 131.269 47.5537 434.39 -2.01845 135.533 -11.2704 -1183.26 GPRESSAVG: 2982200 807.023 41.0594 130.552 50.2966 435.213 -19.0051 134.976 -9.05115 -1176.01 ENERGY: 2982200 6490.6661 12280.8146 5007.3459 250.2812 -113604.2342 1385.6225 3.0593 0.0000 35276.2780 -52910.1667 309.0688 -88186.4447 -52727.1407 309.7666 -12008.7968 181.6743 456438.5711 21.1645 22.0766 SMD 2982300 -16.8056 -5.04869 -24.4326 0 0 -4.29423 PRESSURE: 2982300 -11936.6 154.179 174.01 154.179 -11711 240.871 180.367 225.333 -12371.4 GPRESSURE: 2982300 645.338 -30.2799 40.1166 -89.609 686.856 186.872 56.196 159.648 -664.256 PRESSAVG: 2982300 717.024 -37.6184 176.46 -37.6184 317.12 88.9212 185.055 74.5277 -1130.95 GPRESSAVG: 2982300 729.067 -42.7066 175.565 -41.5339 316.134 93.6202 184.835 63.3987 -1130.02 ENERGY: 2982300 6337.3656 12379.2056 5088.2808 243.3472 -113572.0819 1341.4071 3.7325 0.0000 35312.2497 -52866.4934 309.3840 -88178.7431 -52672.9144 310.0700 -12006.3396 222.6462 455593.4964 -32.2678 -28.2734 SMD 2982400 -17.2034 -4.9755 -24.7162 0 -0 93.8536 PRESSURE: 2982400 -11804.8 452.295 360.731 452.295 -11714.1 -50.2651 356.724 -64.2575 -13443.4 GPRESSURE: 2982400 433.753 228.051 231.627 259.648 516.143 225.766 279.02 181.087 -1188.69 PRESSAVG: 2982400 723.771 16.3303 136.109 16.3303 368.003 87.5806 137.261 74.2634 -1099.88 GPRESSAVG: 2982400 714.224 22.0401 144.013 9.36644 365.584 83.6635 145.083 91.9447 -1100.88 ENERGY: 2982400 6422.5045 12257.5318 4999.8068 233.9854 -113406.8183 1114.0994 2.2773 0.0000 35520.9851 -52855.6281 311.2128 -88376.6132 -52664.0186 310.3653 -12320.7474 -79.5968 456009.5469 -2.7035 -7.0236 SMD 2982500 -17.2648 -5.03605 -24.403 0 0 -15.2789 PRESSURE: 2982500 -11227.7 68.093 487.496 68.093 -12446.5 273.371 493.074 257.207 -13612.6 GPRESSURE: 2982500 1141.93 65.1733 237.548 56.0487 73.1552 248.048 277.19 254.411 -1403.95 PRESSAVG: 2982500 818.572 110.441 277.257 110.441 328.477 -1.80295 280.866 -19.5448 -1077.36 GPRESSAVG: 2982500 819.31 105.04 263.772 123.101 327.364 -3.79231 278.129 -27.4472 -1072.39 ENERGY: 2982500 6456.0547 12256.1227 5053.9049 277.8739 -113520.6953 1299.3521 1.1663 0.0000 35267.7929 -52908.4280 308.9945 -88176.2208 -52722.0760 310.1933 -12428.9118 -62.9536 455853.7598 23.2290 24.7614 SMD 2982600 -16.8753 -5.4816 -24.6647 0 -0 75.2757 PRESSURE: 2982600 -10759.7 -50.5292 297.415 -50.5292 -12197.4 354.411 301.077 340.651 -12892.7 GPRESSURE: 2982600 1381.91 -17.9199 190.882 -123.538 254.842 221.443 166.366 316.315 -717.622 PRESSAVG: 2982600 907.007 77.9322 187.881 77.9322 325.171 107.572 194.492 93.0525 -1162.69 GPRESSAVG: 2982600 906.145 83.017 185.883 74.3513 327.623 108.915 196.048 99.4344 -1169.62 ENERGY: 2982600 6378.2921 12164.9172 4953.7945 256.3799 -113290.6547 1200.1323 1.7152 0.0000 35372.2263 -52963.1972 309.9094 -88335.4235 -52770.8758 309.8043 -11949.9161 306.3756 455598.5860 23.1630 21.3839 SMD 2982700 -16.4507 -5.51748 -24.7856 0 -0 116.95 PRESSURE: 2982700 -11377.7 109.968 50.2941 109.968 -12196.9 222.433 52.3037 216.316 -13776.9 GPRESSURE: 2982700 844.783 206.001 113.854 35.6907 186.21 95.4262 158.983 103.251 -1514.7 PRESSAVG: 2982700 812.663 37.2495 119.526 37.2495 252.39 45.1591 123.924 37.5417 -1083.77 GPRESSAVG: 2982700 812.995 41.1175 123.962 33.6961 253.125 38.0592 124.044 29.2139 -1088.27 ENERGY: 2982700 6525.6266 12126.0224 4977.7625 252.1026 -113294.6208 1181.6609 1.9852 0.0000 35382.6700 -52846.7907 310.0009 -88229.4607 -52660.9171 309.9119 -12450.4767 -161.2369 455718.6204 -6.2383 -7.3834 SMD 2982800 -16.6035 -5.83218 -24.7537 0 -0 105.516 PRESSURE: 2982800 -11485.1 239.407 19.3441 239.407 -12186.9 261.722 22.1259 249.18 -13297.4 GPRESSURE: 2982800 738.774 30.311 94.7042 19.0727 339.061 -26.9277 308.377 253.6 -1043.63 PRESSAVG: 2982800 746.87 85.394 71.1717 85.394 329.682 74.3661 75.7208 68.0655 -1125.09 GPRESSAVG: 2982800 738.866 85.9751 83.1161 86.1522 331.071 91.3323 70.4604 65.8908 -1127.91 ENERGY: 2982800 6463.8086 12373.0870 4961.5341 261.3498 -113619.7699 1343.0013 2.7585 0.0000 35369.6859 -52844.5447 309.8872 -88214.2305 -52662.6997 310.0259 -12323.1699 11.4000 456216.5852 -16.1794 -19.3228 SMD 2982900 -16.9072 -5.75171 -24.7499 0 -0 103.832 PRESSURE: 2982900 -10974.9 441.835 275.97 441.835 -12103.8 3.76266 276.441 -6.68242 -13344.4 GPRESSURE: 2982900 785.269 214.487 119.491 478.845 267.323 -72.3616 274.564 -48.1517 -1231.51 PRESSAVG: 2982900 802.353 12.8384 119.365 12.8384 291.523 102.744 118.083 93.0939 -1001.33 GPRESSAVG: 2982900 804.382 11.2208 101.556 12.4864 285.893 95.5574 117.431 87.3778 -997.801 ENERGY: 2982900 6420.5033 12350.0981 5006.2903 246.3404 -113486.1773 1214.1242 2.3786 0.0000 35399.6254 -52846.8170 310.1495 -88246.4424 -52663.8339 310.4389 -12141.0377 -59.6399 456649.6337 30.8505 30.8247 SMD 2983000 -16.6502 -5.55646 -24.7652 0 -0 108.813 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2983000 -11094 236.36 186.077 236.36 -11624.3 -57.0351 195.74 -67.2601 -13115 GPRESSURE: 2983000 959.104 31.7189 85.2305 -75.5403 579.469 63.498 6.00231 25.0771 -958.886 PRESSAVG: 2983000 699.2 45.321 228.1 45.321 337.438 92.7758 235.348 81.5527 -1153.96 GPRESSAVG: 2983000 700.118 45.0623 241.829 50.0926 341.616 93.0359 233.682 86.3048 -1146.75 TIMING: 2983000 CPU: 39543.6, 0.0229419/step Wall: 39543.6, 0.0229419/step, 27.2499 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2983000 6422.5383 12260.1065 4992.1850 246.3255 -113703.1097 1583.9415 2.0592 0.0000 35382.0415 -52813.9121 309.9954 -88195.9536 -52626.9190 311.2559 -11944.4096 193.2291 456172.6029 -39.1077 -35.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2983000 WRITING COORDINATES TO DCD FILE AT STEP 2983000 WRITING COORDINATES TO RESTART FILE AT STEP 2983000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2983000 FINISHED WRITING RESTART VELOCITIES SMD 2983100 -16.8326 -5.52388 -24.7923 0 -0 117.888 PRESSURE: 2983100 -11540 -85.9081 352.826 -85.9081 -11647.3 -157.21 368.173 -162.082 -12888.8 GPRESSURE: 2983100 658.967 -180.42 109.981 -249.249 361.01 -67.4026 230.271 -29.5185 -867.962 PRESSAVG: 2983100 757.828 23.8797 133.833 23.8797 384.344 94.2321 149.377 88.0097 -1084.17 GPRESSAVG: 2983100 767.061 35.3506 140.954 7.04995 384.478 95.6018 142.617 99.2238 -1083.08 ENERGY: 2983100 6421.5536 12342.7610 4942.5551 250.4573 -113428.0077 1137.2354 3.1282 0.0000 35449.4978 -52880.8193 310.5865 -88330.3171 -52691.1153 310.5565 -12025.3935 50.6718 456887.5107 19.3327 22.8188 SMD 2983200 -16.5532 -5.46237 -24.4265 0 0 -9.5611 PRESSURE: 2983200 -11389 -111.372 -108.311 -111.372 -11637.1 132.208 -97.635 121.665 -13136.7 GPRESSURE: 2983200 749.465 -314.779 -119.03 -198.87 502.228 209.802 -34.5055 38.298 -1234.87 PRESSAVG: 2983200 718.833 38.8219 84.7198 38.8219 406.013 75.934 97.7303 67.3088 -1082.3 GPRESSAVG: 2983200 723.779 25.3103 80.3688 56.1973 409.427 74.6855 115.373 68.185 -1089.12 ENERGY: 2983200 6481.4469 12178.9927 4915.4323 242.0926 -113217.6543 1247.1518 2.8697 0.0000 35313.5843 -52836.0839 309.3957 -88149.6682 -52653.7346 309.6365 -12054.2223 5.6067 456568.0545 14.1833 14.6956 LDB: ============= START OF LOAD BALANCING ============== 39555.8 LDB: ============== END OF LOAD BALANCING =============== 39555.8 SMD 2983300 -16.5837 -5.4467 -24.7921 0 -0 117.108 PRESSURE: 2983300 -11382.4 299.784 206.778 299.784 -11390 -350.698 209.796 -363.632 -12820.1 GPRESSURE: 2983300 753.786 40.5062 285.099 155.935 470.169 -195.375 -72.3316 -160.715 -1100.96 PRESSAVG: 2983300 706.168 -104.881 160.629 -104.881 394.811 49.7346 166.543 33.6548 -1176.99 GPRESSAVG: 2983300 701.306 -103.431 158.713 -116.085 392.077 55.8957 156.419 26.2461 -1174.71 ENERGY: 2983300 6603.2299 12322.4473 4960.8300 254.8996 -113348.7126 1294.3912 2.7970 0.0000 35003.6165 -52906.5009 306.6799 -87910.1174 -52729.2034 308.9205 -11864.1793 40.9980 456821.9521 -25.3361 -27.1093 LDB: ============= START OF LOAD BALANCING ============== 39558.1 LDB: TIME 39558.1 LOAD: AVG 1.50836 MAX 1.55133 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22479 LDB: TIME 39558.1 LOAD: AVG 1.50836 MAX 1.55133 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22479 LDB: ============== END OF LOAD BALANCING =============== 39558.1 SMD 2983400 -16.3851 -5.59802 -24.682 0 -0 78.4976 PRESSURE: 2983400 -12361.4 -63.8977 -50.413 -63.8977 -12118.3 -128.201 -54.8103 -134.848 -13346.7 GPRESSURE: 2983400 282.826 38.5491 -7.32443 -115.984 18.3088 24.1169 -167.262 -144.646 -1283.26 PRESSAVG: 2983400 823.26 16.2341 197.151 16.2341 427.887 -2.83998 196.127 -11.1451 -1149.06 GPRESSAVG: 2983400 821.21 14.0725 194.184 28.0479 432.168 -12.1001 197.257 -7.85476 -1144.64 ENERGY: 2983400 6456.7652 12287.6994 4952.6049 250.9919 -113621.8409 1422.8485 2.7406 0.0000 35312.9054 -52935.2852 309.3897 -88248.1906 -52747.0130 309.9540 -12608.7631 -327.3764 456217.6639 34.0287 36.2453 SMD 2983500 -16.0864 -5.80866 -24.3804 0 0 -26.6069 PRESSURE: 2983500 -11101 -150.562 409.294 -150.562 -11898.6 212.889 413.638 211.42 -12594.6 GPRESSURE: 2983500 1083.57 -196.753 321.096 -84.559 368.276 33.0776 238.163 107.478 -597.748 PRESSAVG: 2983500 657.837 -81.9039 182.513 -81.9039 357.77 128.853 181.601 125.348 -1090.72 GPRESSAVG: 2983500 655.413 -77.2319 182.213 -81.0559 358.438 134.974 188.602 123.552 -1090.03 ENERGY: 2983500 6396.2263 12461.8386 5034.5005 240.6665 -113681.8567 1398.9487 2.8151 0.0000 35119.3846 -53027.4764 307.6942 -88146.8610 -52843.4163 309.4196 -11864.7214 284.6995 456236.3030 -25.0390 -25.3945 SMD 2983600 -16.3558 -6.24415 -24.7581 0 -0 104.261 PRESSURE: 2983600 -11070.3 271.96 64.6799 271.96 -11362.2 108.857 71.1554 103.146 -13328.3 GPRESSURE: 2983600 1278.04 37.1723 192.619 32.6031 865.615 -110.091 285.359 -14.3907 -969.741 PRESSAVG: 2983600 745.324 9.9732 187.605 9.9732 316.45 63.0625 191.747 58.4993 -1150.7 GPRESSAVG: 2983600 745.15 14.8972 179.105 5.27298 315.298 58.3249 199.538 65.1555 -1147.21 ENERGY: 2983600 6497.2725 12058.5839 5032.6718 256.8065 -113648.5834 1489.7303 1.4385 0.0000 35292.5682 -53019.5118 309.2115 -88312.0800 -52836.6700 309.0705 -11920.2624 391.3052 456458.1004 -29.6415 -28.9200 SMD 2983700 -15.9253 -6.05034 -24.5074 0 -0 16.8127 PRESSURE: 2983700 -11579.3 154.892 -47.7343 154.892 -12850 76.8441 -46.3968 58.907 -13947.7 GPRESSURE: 2983700 624.829 -39.5975 -58.6465 41.8539 -722.714 8.34013 -13.5011 41.8379 -1594.98 PRESSAVG: 2983700 730.504 71.0954 155.401 71.0954 333.785 134.028 159.864 119.505 -1128.27 GPRESSAVG: 2983700 735.898 64.0943 173.731 74.496 328.99 137.404 144.78 110.009 -1124.33 ENERGY: 2983700 6456.7556 12357.4710 4970.6487 236.9684 -113129.5808 1076.2106 2.5647 0.0000 35034.1855 -52994.7762 306.9477 -88028.9617 -52811.3680 309.2689 -12792.3390 -564.2889 457523.7734 -21.3281 -19.8136 SMD 2983800 -15.8901 -6.05848 -24.762 0 -0 104.907 PRESSURE: 2983800 -11603.2 -97.0995 50.6372 -97.0995 -11519.1 484.808 52.3388 469.305 -13083.3 GPRESSURE: 2983800 714.511 81.7935 -48.2182 29.2465 434.939 345.281 163.755 175.296 -1048.08 PRESSAVG: 2983800 771.789 -32.5595 173.935 -32.5595 277.993 1.34044 172.115 -16.146 -1021.02 GPRESSAVG: 2983800 764.806 -26.5907 166.163 -41.589 279.83 12.4478 175.109 -20.8176 -1025.93 ENERGY: 2983800 6396.7482 12202.0302 4976.2595 242.8163 -113172.3042 932.8664 1.9894 0.0000 35344.3764 -53075.2179 309.6654 -88419.5942 -52891.5316 308.4704 -12068.5388 33.7890 455331.8472 9.5886 6.2352 SMD 2983900 -15.8898 -5.62755 -24.5146 0 -0 18.6072 PRESSURE: 2983900 -12029.9 -609.98 351.45 -609.98 -11496.1 278.82 356.351 270.748 -13210.6 GPRESSURE: 2983900 504.294 -489.429 242.385 -404.867 470.759 37.2452 376.586 19.9037 -1192.5 PRESSAVG: 2983900 665.875 -27.0528 96.2035 -27.0528 532.007 106.125 101.313 93.0363 -1151.24 GPRESSAVG: 2983900 669.985 -32.26 94.5886 -13.9736 531.002 94.625 96.7583 95.2773 -1160.85 ENERGY: 2983900 6428.6540 12261.7812 5045.0130 247.3001 -113428.4557 1212.3408 0.9456 0.0000 35322.8954 -52909.5255 309.4772 -88232.4209 -52727.3103 309.2651 -12245.5088 -72.4810 455321.6594 15.5482 13.3778 SMD 2984000 -16.6625 -5.31349 -24.9921 0 -0 184.158 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2984000 -11986.2 -155.238 179.333 -155.238 -11951.2 51.8366 174.201 38.9452 -13247.9 GPRESSURE: 2984000 416.457 -150.418 17.4422 -102.447 85.889 10.84 16.9254 -182.228 -1024.66 PRESSAVG: 2984000 634.089 -103.208 171.774 -103.208 455.85 73.9286 170.18 63.4303 -1089.51 GPRESSAVG: 2984000 632.299 -99.795 169.101 -110.655 453.89 81.3536 168.378 81.4157 -1080.98 TIMING: 2984000 CPU: 39566.5, 0.0229253/step Wall: 39566.5, 0.0229253/step, 27.2238 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2984000 6415.5717 12218.7587 5054.3980 254.7633 -113023.3250 958.7214 1.8189 0.0000 35109.5605 -53009.7324 307.6081 -88119.2930 -52823.7988 308.9344 -12395.0796 -174.1038 456493.1292 0.1445 1.7371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2984000 WRITING COORDINATES TO DCD FILE AT STEP 2984000 WRITING COORDINATES TO RESTART FILE AT STEP 2984000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2984000 FINISHED WRITING RESTART VELOCITIES SMD 2984100 -16.3802 -4.99616 -25.0059 0 -0 188.597 PRESSURE: 2984100 -11365 -417.115 276.687 -417.115 -11819.3 458.941 288.767 449.745 -13141.8 GPRESSURE: 2984100 725.946 -267.36 212.161 -139.805 391.411 211.39 171.21 178.491 -1189.53 PRESSAVG: 2984100 718.811 -80.2844 172.857 -80.2844 391.095 211.053 174.132 199.649 -1155.45 GPRESSAVG: 2984100 716.546 -82.4558 174.695 -81.0466 390.664 207.139 167.292 188.981 -1164.36 ENERGY: 2984100 6481.2906 12171.8167 4985.8925 244.9744 -113294.6346 1205.2758 2.5905 0.0000 35193.4138 -53009.3802 308.3428 -88202.7939 -52828.0360 309.2676 -12108.7101 -24.0582 456062.9943 -15.1800 -19.0505 SMD 2984200 -16.1314 -4.74659 -24.398 0 0 -22.9443 PRESSURE: 2984200 -11662.6 -104.78 192.715 -104.78 -12027.4 351.884 200.852 344.292 -13540.5 GPRESSURE: 2984200 777.649 136.436 273.71 8.9753 436.988 124.377 215.488 157.313 -1378.55 PRESSAVG: 2984200 710.473 -2.01636 107.316 -2.01636 364.598 114.109 116.935 106.825 -1084.23 GPRESSAVG: 2984200 715.454 -4.1799 112.45 3.39416 365.128 103.36 120.574 106.991 -1078.08 ENERGY: 2984200 6465.6750 12304.5508 4944.6952 248.7385 -113550.3863 1441.2996 1.7388 0.0000 35186.3374 -52957.3509 308.2808 -88143.6884 -52773.4350 310.0621 -12410.1650 -54.6376 455984.3665 -3.0521 0.8327 SMD 2984300 -16.4009 -5.04818 -24.8053 0 -0 118.219 PRESSURE: 2984300 -11356.7 -89.4906 205.602 -89.4906 -11670.2 523.046 210.481 503.433 -12918 GPRESSURE: 2984300 1034.35 -94.1852 38.1899 -135.724 234.701 383.687 152.4 290.811 -882.14 PRESSAVG: 2984300 801.736 -87.9692 112.393 -87.9692 335.164 74.0988 118.619 61.84 -1125.18 GPRESSAVG: 2984300 800.554 -93.112 102.617 -95.4306 334.239 76.4034 128.776 50.7686 -1125.04 ENERGY: 2984300 6341.8627 12242.6955 4974.6620 245.0698 -113360.8334 1294.1459 1.7694 0.0000 35334.5046 -52926.1235 309.5790 -88260.6281 -52733.0371 309.1411 -11981.6187 128.9697 456493.5770 3.9057 3.2525 SMD 2984400 -16.8558 -4.8683 -24.159 0 0 -106.64 PRESSURE: 2984400 -11390 -495.975 -46.981 -495.975 -11781.6 122.995 -33.516 111.657 -12917.1 GPRESSURE: 2984400 1016.6 -219.418 -99.6754 -315.312 377.985 208.698 43.975 71.3088 -844.87 PRESSAVG: 2984400 763.33 -36.911 40.763 -36.911 358.354 10.3644 50.7828 -4.80816 -1118.28 GPRESSAVG: 2984400 755.35 -33.9767 47.4001 -33.964 363.271 21.1163 53.7306 -0.842149 -1116.67 ENERGY: 2984400 6334.4145 12359.3249 5008.2335 243.7019 -113505.3630 1414.4400 1.4146 0.0000 35280.6074 -52863.2263 309.1067 -88143.8337 -52675.8568 309.4035 -12029.5872 183.2386 456372.9461 1.1354 0.6509 SMD 2984500 -17.1403 -5.06699 -24.2389 0 0 -79.2266 PRESSURE: 2984500 -11709.5 -134.363 204.093 -134.363 -11627.3 28.71 210.275 8.38123 -13217.6 GPRESSURE: 2984500 676.118 -134.785 232.568 -414.779 445.185 -165.009 255.074 -110.326 -1089.65 PRESSAVG: 2984500 803.561 -88.2486 43.568 -88.2486 245.251 88.1505 53.2286 73.8035 -1070.83 GPRESSAVG: 2984500 807.866 -85.0644 49.877 -89.763 250.194 79.4651 45.0746 78.4321 -1066.52 ENERGY: 2984500 6402.8125 12304.3436 5030.1830 255.1304 -113460.1894 1249.9701 1.6642 0.0000 35255.9532 -52960.1324 308.8907 -88216.0856 -52767.3169 309.3920 -12184.7979 10.5517 456313.5097 -7.3376 -2.8209 SMD 2984600 -16.9037 -4.95614 -24.5923 0 -0 43.1757 PRESSURE: 2984600 -11875.6 177.368 143.923 177.368 -11823.6 158.715 148.995 147.797 -13359.6 GPRESSURE: 2984600 382.006 213.815 179.679 -100.193 139.794 166.439 131.431 -3.36747 -1470.96 PRESSAVG: 2984600 837.138 -182.783 121.613 -182.783 384.21 66.8051 128.112 48.1455 -1146.23 GPRESSAVG: 2984600 838.215 -176.013 114.696 -171.276 385.205 72.2963 120.709 48.1451 -1153.6 ENERGY: 2984600 6476.0581 12282.4549 4961.8296 259.8834 -113236.2173 1159.1230 1.6655 0.0000 35200.5636 -52894.6393 308.4054 -88095.2029 -52710.8216 309.6457 -12352.9335 -316.3880 457248.6976 25.0385 23.2729 SMD 2984700 -16.6725 -4.16999 -24.7362 0 -0 92.8257 PRESSURE: 2984700 -11283.2 186.412 84.9504 186.412 -11749.8 24.553 93.0485 23.4188 -13114.3 GPRESSURE: 2984700 1042.65 110.06 86.6658 42.9937 726.554 -88.7355 5.26431 41.8942 -933.813 PRESSAVG: 2984700 759.836 -50.3816 63.5965 -50.3816 355.532 38.0086 70.9741 31.6748 -1193.86 GPRESSAVG: 2984700 754.217 -60.0729 65.362 -53.0708 351.53 32.9479 85.0585 32.978 -1195.56 ENERGY: 2984700 6372.8551 12267.8639 5021.5272 240.2668 -113467.4029 1383.2847 1.3500 0.0000 35260.6760 -52919.5792 308.9321 -88180.2552 -52737.0608 309.1526 -12049.0936 278.4636 457001.9763 -26.1650 -29.9370 SMD 2984800 -16.5551 -4.17993 -24.9052 0 -0 151.183 PRESSURE: 2984800 -10852.7 9.15866 142.057 9.15866 -12199.1 -11.6414 141.915 -18.9725 -12830 GPRESSURE: 2984800 1375.31 -153.529 46.4114 -163.17 208.529 -52.944 12.5383 -50.0257 -471.782 PRESSAVG: 2984800 811.704 33.5193 54.4926 33.5193 484.553 23.9938 65.0989 13.7187 -1236.98 GPRESSAVG: 2984800 814.683 35.6709 52.0538 26.4784 474.884 33.104 56.7794 7.96402 -1235.13 ENERGY: 2984800 6449.5472 12217.9843 4980.0430 254.8578 -113504.9609 1541.4107 1.5412 0.0000 35221.1653 -52838.4114 308.5859 -88059.5767 -52655.0726 309.8039 -11960.5906 370.6860 457323.3410 19.7606 18.1465 SMD 2984900 -16.4955 -4.69332 -25.0465 0 -0 199.942 PRESSURE: 2984900 -11277.6 -110.489 -212.332 -110.489 -12025.2 104.937 -218.299 88.8334 -13441.2 GPRESSURE: 2984900 395.575 -55.7882 -190.221 -196.906 134.859 2.80901 -183.204 -10.8121 -1511.61 PRESSAVG: 2984900 773.184 8.0575 106.423 8.0575 342.046 30.9808 104.779 21.1933 -1090.66 GPRESSAVG: 2984900 775.773 16.2255 108.904 5.56209 347.534 23.1294 106.479 20.3805 -1091.26 ENERGY: 2984900 6405.7304 12268.6179 5041.0115 259.6416 -113334.7215 1284.6453 1.5201 0.0000 35235.8758 -52837.6789 308.7148 -88073.5547 -52645.7150 309.4973 -12247.9904 -327.0593 458637.8018 8.1917 10.6837 SMD 2985000 -16.3383 -5.06316 -25.0055 0 -0 185.329 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2985000 -10867.8 -288.307 230.78 -288.307 -11907.5 158.844 224.463 150.708 -13401.5 GPRESSURE: 2985000 888.542 98.1938 112.401 -249.42 386.694 166.634 144.556 74.979 -939.404 PRESSAVG: 2985000 765.026 -29.524 74.217 -29.524 302.326 72.2204 68.9854 57.2363 -1094.12 GPRESSAVG: 2985000 759.52 -40.1665 62.3783 -13.7315 310.49 73.3644 79.0447 58.1816 -1100 TIMING: 2985000 CPU: 39589.5, 0.0229291/step Wall: 39589.5, 0.0229291/step, 27.2219 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2985000 6462.6907 12298.3704 5025.6504 235.8962 -113540.9906 1338.5704 1.8402 0.0000 35268.5498 -52909.4224 309.0011 -88177.9722 -52724.9893 309.3416 -12058.9449 111.9441 457783.9517 -8.9237 -9.9970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2985000 WRITING COORDINATES TO DCD FILE AT STEP 2985000 WRITING COORDINATES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART VELOCITIES SMD 2985100 -16.499 -5.03463 -24.5892 0 -0 40.3757 PRESSURE: 2985100 -11367 333.636 -79.7223 333.636 -11593.9 -125.699 -79.806 -112.938 -13463 GPRESSURE: 2985100 572.376 193.621 -301.772 24.6273 641.883 105.44 -58.3263 -49.3463 -1051.38 PRESSAVG: 2985100 747.755 -30.9702 -2.40428 -30.9702 399.118 -12.9452 -6.85904 -9.91569 -1224.69 GPRESSAVG: 2985100 752.534 -40.3823 13.5723 -47.5508 392.839 -7.74954 -12.3416 -16.6378 -1215.76 ENERGY: 2985100 6324.4676 12179.9711 5013.1965 256.7613 -113302.3054 1213.7801 2.2617 0.0000 35391.0401 -52920.8270 310.0743 -88311.8671 -52730.4749 308.9498 -12141.2982 54.2915 457878.5372 -25.9396 -23.4631 SMD 2985200 -16.7676 -5.02914 -24.4814 0 -0 2.56368 PRESSURE: 2985200 -11494.7 110.293 14.5045 110.293 -12388.6 -104.965 15.8279 -91.8172 -13141.6 GPRESSURE: 2985200 515.448 -6.38424 -25.5879 40.4642 218.283 49.6352 -102.983 -1.05346 -1098.24 PRESSAVG: 2985200 666.185 -20.3826 -46.8641 -20.3826 300.56 -24.8907 -45.9264 -13.19 -1110.29 GPRESSAVG: 2985200 669.377 -20.8566 -54.2785 -11.8386 308.153 -32.3672 -53.9068 -15.8304 -1111.57 ENERGY: 2985200 6343.7328 12254.8937 4977.6054 245.0403 -113658.4186 1368.3587 2.6532 0.0000 35461.1100 -53005.0245 310.6882 -88466.1345 -52812.8121 309.1031 -12341.6096 -121.5030 457029.5816 -47.8483 -44.6800 SMD 2985300 -17.1355 -4.64922 -24.8271 0 -0 122.319 PRESSURE: 2985300 -11216.6 -423.61 157 -423.61 -12413.5 -244.621 157.2 -240.533 -13225.2 GPRESSURE: 2985300 1079.05 -281.016 56.3313 -352.344 177.804 -66.203 190.139 85.9382 -777.166 PRESSAVG: 2985300 646.26 -79.8438 77.5627 -79.8438 400.387 70.4297 76.3443 78.0721 -1043.47 GPRESSAVG: 2985300 645.949 -74.493 81.0537 -77.587 392.418 73.9421 78.7746 85.8984 -1051.05 ENERGY: 2985300 6354.5294 12185.5251 4989.7559 252.6692 -113326.8113 1368.8066 1.6547 0.0000 35177.7917 -52996.0788 308.2059 -88173.8705 -52807.8121 309.6170 -12285.1079 159.8945 457100.3022 1.0602 -4.2289 SMD 2985400 -16.9173 -4.66877 -24.555 0 -0 27.4495 PRESSURE: 2985400 -11714.1 -115.149 194.562 -115.149 -12647.8 -52.4485 194.066 -53.5443 -13739.6 GPRESSURE: 2985400 288.063 -208.094 99.4762 -296.113 -242.174 38.7802 151.568 -30.1791 -1694.96 PRESSAVG: 2985400 765.247 -95.3557 244.795 -95.3557 263.151 -12.9931 252.871 -16.6312 -1073.19 GPRESSAVG: 2985400 759.144 -89.9952 237.135 -95.6529 257.838 -11.2784 262.086 -15.7884 -1070.47 ENERGY: 2985400 6425.5756 12205.7002 5008.5573 237.1040 -113349.7734 1127.4026 1.2904 0.0000 35297.1608 -53046.9825 309.2518 -88344.1433 -52852.4644 309.1559 -12700.5013 -549.6914 458109.3776 -14.9295 -17.8305 SMD 2985500 -16.8395 -5.11486 -24.851 0 -0 129.926 PRESSURE: 2985500 -11070.1 175.089 43.5742 175.089 -11708.7 128.16 46.4352 131.659 -12498.6 GPRESSURE: 2985500 1095.22 -205.218 144.296 -186.808 145.513 23.5879 150.307 69.845 -691.971 PRESSAVG: 2985500 713.381 -175.282 51.7012 -175.282 309.82 70.2039 51.4472 70.2423 -989.28 GPRESSAVG: 2985500 714.598 -178.835 54.8425 -173.315 307.859 61.7388 43.6954 79.1867 -997.209 ENERGY: 2985500 6391.6580 12211.7184 4998.8440 241.7335 -113654.8841 1492.3965 1.3616 0.0000 35173.6849 -53143.4873 308.1700 -88317.1722 -52958.4353 308.7697 -11759.1207 182.9194 456737.2685 11.3070 8.4160 SMD 2985600 -17.0126 -4.99617 -24.7016 0 -0 77.6882 PRESSURE: 2985600 -11641.7 232.852 141.324 232.852 -11807.2 62.9317 143.512 58.63 -12884.4 GPRESSURE: 2985600 391.237 -14.2756 134.235 41.8566 255.146 -77.011 62.2767 45.3395 -918.054 PRESSAVG: 2985600 750.533 26.8303 127.726 26.8303 235.568 65.3233 129.157 65.3805 -932.443 GPRESSAVG: 2985600 754.44 23.8711 132.514 22.1118 240.613 70.0646 130.1 56.0113 -927.575 ENERGY: 2985600 6424.9876 12126.0509 5022.0315 237.1660 -113451.8286 1239.5999 0.9080 0.0000 35218.4598 -53182.6248 308.5622 -88401.0847 -52998.9540 308.7714 -12111.1017 -90.5568 456074.8031 17.8861 22.4925 SMD 2985700 -17.0621 -5.00064 -25.0392 0 -0 194.608 PRESSURE: 2985700 -11433.3 49.4885 -212.57 49.4885 -11591.9 195.281 -213.333 185.645 -12996.4 GPRESSURE: 2985700 757.978 44.1456 -179.313 -2.44424 155.542 -25.4581 -275.165 69.3785 -922.36 PRESSAVG: 2985700 707.718 -114.587 71.0794 -114.587 162.002 45.1125 73.0675 36.9911 -1044.28 GPRESSAVG: 2985700 700.32 -110.421 65.8448 -124.113 170.885 43.6367 79.2437 39.6289 -1037.56 ENERGY: 2985700 6311.2297 12235.2276 4977.8435 256.6907 -113245.6785 1123.2761 0.8983 0.0000 35149.8085 -53190.7042 307.9608 -88340.5127 -52999.2339 308.2756 -12007.2156 -2.9465 456258.2811 -58.1857 -55.4526 SMD 2985800 -16.911 -5.0018 -24.705 0 -0 78.1591 PRESSURE: 2985800 -11209.8 -519.707 182.432 -519.707 -11590.1 167.186 186.791 146.612 -13110.1 GPRESSURE: 2985800 1077.94 -308.954 143.819 -309.604 364.542 162.665 15.9429 -62.6625 -931.447 PRESSAVG: 2985800 880.449 -125.568 30.7254 -125.568 139.106 13.496 33.5094 -1.85632 -977.061 GPRESSAVG: 2985800 890.581 -116.268 33.0867 -107.487 129.983 5.63608 25.5488 -1.0137 -964.411 ENERGY: 2985800 6450.8848 12233.6860 4947.2784 243.0335 -113335.8911 1184.0590 1.9689 0.0000 35024.0833 -53250.8971 306.8592 -88274.9804 -53074.2488 307.7284 -11970.0081 170.3440 456268.4268 14.1649 18.7176 SMD 2985900 -16.9976 -5.03782 -24.4533 0 0 -9.61287 PRESSURE: 2985900 -11726.2 -130.008 -418.779 -130.008 -12657.3 -100.5 -408.797 -117.163 -13427 GPRESSURE: 2985900 488.669 -110.105 -200.725 -79.3439 -59.7222 -2.89439 -248.148 103.372 -1274.03 PRESSAVG: 2985900 784.84 -138.592 35.5033 -138.592 235.853 -1.54846 42.2019 -19.5811 -966.397 GPRESSAVG: 2985900 785.315 -139.488 33.1616 -144.455 243.071 8.48641 41.6309 -18.822 -970.445 ENERGY: 2985900 6449.3414 12213.9427 4964.9439 238.0583 -113137.1686 1029.9352 1.8843 0.0000 35021.9485 -53217.1143 306.8405 -88239.0628 -53029.2935 308.3206 -12603.5114 -281.6958 456228.6212 18.0988 19.3137 SMD 2986000 -17.125 -5.23928 -24.7565 0 -0 95.3607 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2986000 -11708.1 45.6729 230.156 45.6729 -11791.2 62.9247 237.352 47.8428 -13536.3 GPRESSURE: 2986000 567.021 -163.411 84.4961 -23.7286 571.769 -12.312 119.166 133.709 -1173.38 PRESSAVG: 2986000 695.782 -111.38 52.2057 -111.38 293.324 52.2567 60.2221 33.5418 -1029.92 GPRESSAVG: 2986000 693.294 -109.378 51.8502 -123.454 289.537 51.3018 73.4669 26.6723 -1039.07 TIMING: 2986000 CPU: 39612.4, 0.0229656/step Wall: 39612.4, 0.0229655/step, 27.2588 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2986000 6348.8826 12246.2917 4957.0987 254.2255 -113584.5904 1349.0734 2.9473 0.0000 35223.8072 -53202.2639 308.6091 -88426.0711 -53013.8067 308.7491 -12345.2047 -11.5303 456093.5577 -13.6057 -18.7453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2986000 WRITING COORDINATES TO DCD FILE AT STEP 2986000 WRITING COORDINATES TO RESTART FILE AT STEP 2986000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2986000 FINISHED WRITING RESTART VELOCITIES SMD 2986100 -16.9226 -4.73413 -24.702 0 -0 76.094 PRESSURE: 2986100 -11628.7 144.517 37.1111 144.517 -11855.3 -220.439 40.6483 -247.058 -13051.1 GPRESSURE: 2986100 594.236 10.7841 177.56 125.606 488.619 -61.3554 206.01 -202.794 -834.734 PRESSAVG: 2986100 734.355 -5.15532 61.389 -5.15532 418.376 26.1564 67.0526 5.80041 -1103.32 GPRESSAVG: 2986100 724.913 -8.03979 55.0977 3.70207 420.79 23.7816 62.8096 10.9642 -1109.22 ENERGY: 2986100 6442.8523 12225.2689 4969.2357 239.6335 -113559.0527 1403.4427 3.1951 0.0000 35068.5316 -53206.8929 307.2487 -88275.4245 -53026.1250 308.6496 -12178.3901 82.7071 455663.8826 16.4691 12.1607 SMD 2986200 -16.6866 -4.49001 -24.7841 0 -0 104.256 PRESSURE: 2986200 -11665.9 276.481 -11.3294 276.481 -11408.3 22.161 -8.00002 4.38372 -12638 GPRESSURE: 2986200 612.039 104.691 173.84 159.368 595.934 -64.411 54.3959 -30.7727 -510.299 PRESSAVG: 2986200 559.138 33.4141 74.1499 33.4141 360.614 -24.0039 78.5019 -43.9696 -947.063 GPRESSAVG: 2986200 557.431 27.5474 89.2923 37.7185 359.288 -27.3212 75.359 -46.247 -947.641 ENERGY: 2986200 6494.7926 12228.2373 5038.8603 246.0932 -113445.5816 1355.7073 2.9710 0.0000 34905.3419 -53173.5779 305.8189 -88078.9198 -52996.5324 307.8691 -11904.0872 232.5582 455677.3470 -9.1037 -10.3076 SMD 2986300 -16.6693 -5.21024 -25.2774 0 -0 275.261 PRESSURE: 2986300 -11294.5 -46.8342 463.921 -46.8342 -11059.6 177.135 457.799 166.687 -12277.1 GPRESSURE: 2986300 729.851 -169.112 377.43 35.4287 806.746 161.811 367.964 14.0337 -563.017 PRESSAVG: 2986300 561.803 1.20794 42.386 1.20794 492.317 -31.2854 42.3528 -45.341 -941.926 GPRESSAVG: 2986300 569.572 8.07989 39.9345 -8.73762 488.445 -26.5026 36.0535 -43.4673 -936.169 ENERGY: 2986300 6307.2131 12179.2375 5015.2195 227.1222 -113383.6403 1344.7302 1.5523 0.0000 35088.7347 -53219.8309 307.4257 -88308.5656 -53038.3190 307.5254 -11543.7365 324.5267 455979.2407 37.3981 40.6160 SMD 2986400 -16.2003 -5.50296 -24.8011 0 -0 109.453 PRESSURE: 2986400 -11597.2 131.094 60.7107 131.094 -11894 318.905 52.7153 316.416 -13247.2 GPRESSURE: 2986400 410.203 -73.4738 -74.1927 101.025 490.233 297.296 -148.895 266.675 -1135.91 PRESSAVG: 2986400 583.518 -118.944 145.956 -118.944 398.931 49.3341 137.979 44.8661 -1000.2 GPRESSAVG: 2986400 587.869 -124.621 136.309 -107.225 399.713 51.5342 134.668 35.4342 -995.563 ENERGY: 2986400 6439.1380 12241.7040 4977.1310 245.8370 -113416.1926 1298.4648 1.2225 0.0000 35034.4071 -53178.2880 306.9497 -88212.6952 -52994.6690 307.8796 -12246.1601 -78.4915 455771.3008 -5.9161 -2.6604 SMD 2986500 -16.0723 -5.4903 -24.9761 0 -0 169.906 PRESSURE: 2986500 -11920.8 -148.2 55.9639 -148.2 -12203.1 276.784 54.3119 273.599 -13944.8 GPRESSURE: 2986500 570.521 -280.725 51.5147 -178.146 198.737 274.036 -22.372 78.7332 -1534.55 PRESSAVG: 2986500 516.449 -91.192 32.3443 -91.192 512.081 -32.582 29.1799 -34.8265 -1023.32 GPRESSAVG: 2986500 522.814 -93.0738 36.3136 -100.948 517.638 -42.1946 42.0765 -20.093 -1029.74 ENERGY: 2986500 6473.9632 12241.2414 5004.1690 233.3092 -113634.0228 1273.8230 1.1281 0.0000 35214.8912 -53191.4977 308.5310 -88406.3888 -53002.4345 308.9691 -12689.5652 -255.0983 455508.4654 1.7366 3.5696 SMD 2986600 -16.7556 -5.56932 -24.9359 0 -0 155.585 PRESSURE: 2986600 -12096.9 -234.376 199.646 -234.376 -12114.5 27.914 202.77 23.6921 -13273 GPRESSURE: 2986600 159.064 -87.0959 306.649 64.9399 199.496 -187.703 205.853 59.1862 -1234.38 PRESSAVG: 2986600 660.744 -37.5312 54.8928 -37.5312 478.947 -52.0919 58.4251 -57.5415 -1040.14 GPRESSAVG: 2986600 648.785 -29.1242 58.6477 -32.6911 467.195 -48.1398 49.7444 -60.5277 -1037.6 ENERGY: 2986600 6391.2670 12242.2614 4981.0400 249.3902 -113272.0342 1127.4427 1.1387 0.0000 35095.2123 -53184.2820 307.4824 -88279.4942 -52998.1277 308.7172 -12494.8105 -291.9409 456476.3396 33.1825 26.1268 SMD 2986700 -16.7966 -4.93912 -25.0472 0 -0 193.92 PRESSURE: 2986700 -11320 -473.282 -171.594 -473.282 -12313.8 247.259 -177.418 238.962 -12714.1 GPRESSURE: 2986700 1240.6 -147.133 31.4441 -157.859 311.574 210.887 78.6025 41.9622 -709.293 PRESSAVG: 2986700 664.254 -76.2035 22.64 -76.2035 310.478 -28.9475 20.8541 -35.6047 -990.427 GPRESSAVG: 2986700 669.346 -84.1885 21.612 -87.0933 318.674 -24.2485 26.7999 -37.8587 -990.444 ENERGY: 2986700 6321.8390 12266.6757 4998.8162 237.4332 -113825.3367 1487.5959 1.0351 0.0000 35417.3561 -53094.5854 310.3048 -88511.9415 -52908.0467 309.0213 -12115.9432 280.9588 455066.4080 -5.2319 -0.8080 SMD 2986800 -16.5458 -4.91867 -24.9643 0 -0 164.756 PRESSURE: 2986800 -11935.2 64.0134 -10.7434 64.0134 -11842.3 102.038 -9.79959 89.672 -13304 GPRESSURE: 2986800 392.142 155.934 27.4162 310.993 238.907 204.915 24.1556 183.554 -1526.04 PRESSAVG: 2986800 683.996 -42.1548 18.1042 -42.1548 272.297 32.2313 17.7159 21.21 -956.28 GPRESSAVG: 2986800 678.477 -39.0803 18.4895 -33.3674 268.841 29.3536 14.6395 22.6461 -954.919 ENERGY: 2986800 6433.7621 12278.2694 5015.1730 232.1515 -113346.7863 1167.3586 1.0046 0.0000 35123.0707 -53095.9964 307.7265 -88219.0671 -52916.2157 308.5968 -12360.4822 -298.3311 455808.4311 0.0043 -2.5335 SMD 2986900 -16.1775 -5.19329 -25.2382 0 -0 259.582 PRESSURE: 2986900 -11572.6 196.884 -157.536 196.884 -11473.4 186.923 -159.266 162.489 -13074.2 GPRESSURE: 2986900 755.753 51.5229 -82.8282 72.8664 576.973 111.23 -94.1756 80.8399 -1016.63 PRESSAVG: 2986900 721.232 -27.2885 15.2799 -27.2885 309.89 66.608 12.0111 50.0155 -1128.09 GPRESSAVG: 2986900 725.039 -33.1433 8.91585 -21.6298 303.353 59.0832 11.2979 51.9969 -1125.71 ENERGY: 2986900 6335.0066 12217.9763 5006.7273 248.9264 -113524.0048 1354.6605 3.3474 0.0000 35277.6795 -53079.6810 309.0811 -88357.3605 -52890.1495 309.2017 -12040.0867 105.3654 455770.6687 -32.3240 -32.4408 SMD 2987000 -16.6303 -5.6556 -25.043 0 -0 191.401 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2987000 -11428.2 321.206 144.996 321.206 -11947 45.7009 141.196 18.183 -12933.7 GPRESSURE: 2987000 1001.36 -3.91152 126.7 101.651 281.707 -40.9051 60.5106 -8.36347 -744.14 PRESSAVG: 2987000 749.493 -41.5443 -44.4633 -41.5443 313.429 82.3972 -47.5169 54.99 -1055.16 GPRESSAVG: 2987000 743.651 -38.2777 -36.2092 -50.1828 319.596 90.9579 -49.7601 41.7645 -1057.01 TIMING: 2987000 CPU: 39635.3, 0.0229002/step Wall: 39635.3, 0.0229002/step, 27.1749 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2987000 6482.8189 12321.6805 4994.1644 263.1177 -113560.6507 1385.3251 3.2438 0.0000 34988.8544 -53121.4458 306.5506 -88110.3002 -52948.4663 308.5229 -12102.9536 179.6437 455015.9995 2.5860 2.0791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2987000 WRITING COORDINATES TO DCD FILE AT STEP 2987000 WRITING COORDINATES TO RESTART FILE AT STEP 2987000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2987000 FINISHED WRITING RESTART VELOCITIES SMD 2987100 -16.3083 -5.48057 -24.9625 0 -0 163.085 PRESSURE: 2987100 -12114.1 225.931 362.855 225.931 -11984 175.421 365.769 144.167 -13273.5 GPRESSURE: 2987100 468.305 126.689 238.659 -18.2978 249.201 331.42 162.047 29.8054 -797.587 PRESSAVG: 2987100 673.363 0.94781 61.8405 0.94781 355 60.1251 61.9521 29.1289 -1065.5 GPRESSAVG: 2987100 679.123 0.430451 62.3975 11.5058 356.55 51.9018 62.5251 35.6109 -1062.84 ENERGY: 2987100 6411.0271 12273.3179 5065.9765 246.6980 -113510.5153 1223.8966 2.6641 0.0000 35107.0611 -53179.8740 307.5862 -88286.9352 -52999.6992 307.9475 -12457.1896 -26.6938 454866.3372 -12.3798 -9.0555 SMD 2987200 -16.9058 -5.76473 -24.8559 0 -0 125.739 PRESSURE: 2987200 -11301 108.062 177.777 108.062 -11578.7 -239.043 182.936 -262.96 -12605.1 GPRESSURE: 2987200 1202.74 -12.5675 106.697 103.893 401.037 -132.588 186.917 -225.945 -383.609 PRESSAVG: 2987200 738.665 92.2526 97.1215 92.2526 424.974 73.8021 104.156 47.8336 -1082.66 GPRESSAVG: 2987200 735.359 99.7848 102.562 89.9729 419.592 81.0735 104.378 47.8438 -1085.01 ENERGY: 2987200 6371.5977 12243.1468 5001.2870 235.4045 -113664.3090 1440.7026 2.5194 0.0000 35122.7360 -53246.9149 307.7236 -88369.6509 -53065.2781 308.6282 -11828.2351 406.7236 454173.7162 26.9925 23.3147 LDB: ============= START OF LOAD BALANCING ============== 39647.5 LDB: ============== END OF LOAD BALANCING =============== 39647.5 SMD 2987300 -16.4065 -5.90239 -24.7484 0 -0 88.0199 PRESSURE: 2987300 -11297.9 52.5376 181.039 52.5376 -11994.9 383.142 185.751 377.252 -13348.2 GPRESSURE: 2987300 742.702 -90.101 62.1404 -96.1548 369.022 -69.4274 71.3107 199.008 -985.772 PRESSAVG: 2987300 742.963 -16.3874 92.2882 -16.3874 379.996 91.947 98.0734 79.5799 -1110.14 GPRESSAVG: 2987300 739.84 -17.7434 96.0247 -22.3475 388.345 97.5989 82.5212 77.4673 -1113.04 ENERGY: 2987300 6272.6867 12330.1070 4985.9010 249.6671 -113423.5922 1135.6639 2.5811 0.0000 35201.5641 -53245.4213 308.4142 -88446.9854 -53059.9452 308.6733 -12213.6520 41.9841 454165.0567 4.2736 5.0469 LDB: ============= START OF LOAD BALANCING ============== 39649.8 LDB: TIME 39649.8 LOAD: AVG 1.51776 MAX 1.55449 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23642 LDB: TIME 39649.8 LOAD: AVG 1.51776 MAX 1.55449 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23642 LDB: ============== END OF LOAD BALANCING =============== 39649.8 SMD 2987400 -16.4445 -5.78843 -24.8817 0 -0 133.973 PRESSURE: 2987400 -11956.7 204.377 482.17 204.377 -12019.5 68.5776 490.502 67.4442 -13439.6 GPRESSURE: 2987400 19.8 219.643 139.846 48.7706 26.778 -210.111 461.13 -4.77471 -1443.99 PRESSAVG: 2987400 761.074 6.55538 185.877 6.55538 355.724 71.2556 191.423 67.6508 -1177.67 GPRESSAVG: 2987400 762.458 1.04348 170.784 13.0634 350.864 61.251 196.382 77.9904 -1172.91 ENERGY: 2987400 6419.6013 12249.3877 5048.4279 232.3478 -113487.4356 1057.8275 1.4930 0.0000 35263.6318 -53214.7186 308.9580 -88478.3504 -53033.3698 308.8822 -12471.9457 -465.8055 454302.0751 -20.2924 -19.8642 SMD 2987500 -16.7271 -5.37446 -25.1387 0 -0 222.914 PRESSURE: 2987500 -11283.6 28.7533 382.382 28.7533 -12198.2 183.784 386.259 174.311 -13021.4 GPRESSURE: 2987500 798.474 59.4853 235.382 -114.772 376.239 72.679 91.1412 -78.0414 -936.023 PRESSAVG: 2987500 865.688 -125.319 260.062 -125.319 307.762 99.3366 266.627 97.153 -1138.31 GPRESSAVG: 2987500 862.926 -128.928 257.452 -130.4 312.109 105.485 283.945 90.7031 -1139.61 ENERGY: 2987500 6309.8860 12293.9881 5053.8812 249.8737 -113601.1530 1176.8691 1.4123 0.0000 35245.7822 -53269.4603 308.8016 -88515.2425 -53082.5351 309.3119 -12167.7232 79.5633 454330.1055 11.7137 11.8095 SMD 2987600 -16.352 -5.33025 -25.0093 0 -0 177.618 PRESSURE: 2987600 -11488.6 -190.446 162.531 -190.446 -12449.2 362.707 172.947 346.35 -13764.4 GPRESSURE: 2987600 619.674 -134.301 94.7345 -156.38 -27.8777 207.274 47.2842 232.1 -1520.22 PRESSAVG: 2987600 858.068 -4.2391 166.158 -4.2391 314.981 101.474 174.238 88.3183 -1118.5 GPRESSAVG: 2987600 858.425 -5.16607 174.27 -8.55667 313.783 99.2623 162.172 92.7033 -1115.09 ENERGY: 2987600 6353.9914 12200.4362 5009.7437 244.1968 -113098.9126 974.7483 3.2861 0.0000 35091.5986 -53220.9114 307.4508 -88312.5100 -53032.4056 308.5650 -12567.3789 -309.4753 455583.5439 18.1822 19.0378 SMD 2987700 -16.2498 -5.77613 -24.5779 0 -0 27.3938 PRESSURE: 2987700 -11096.5 -8.55472 440.802 -8.55472 -11900.9 89.7284 447.007 81.1923 -12921.2 GPRESSURE: 2987700 1033.15 -149 354.952 -180.846 594.616 76.0692 383.6 -75.8352 -962.746 PRESSAVG: 2987700 755.414 -69.2784 191.045 -69.2784 289.346 49.6294 198.526 36.8274 -1107.4 GPRESSAVG: 2987700 754.358 -63.2403 181.857 -61.0572 290.989 47.6006 204.948 32.1678 -1115.32 ENERGY: 2987700 6335.5215 12210.2382 4971.2768 244.0657 -113258.5921 1213.7155 2.1133 0.0000 35107.9717 -53173.6894 307.5942 -88281.6611 -52989.7828 308.5811 -11972.8860 221.6728 454708.0082 -20.8807 -23.3245 SMD 2987800 -16.3337 -5.43467 -24.6996 0 -0 69.3432 PRESSURE: 2987800 -11040 243.153 86.0165 243.153 -11618.3 -165.75 94.8742 -168.979 -13112.2 GPRESSURE: 2987800 1133.32 170.105 132.864 232.27 695.825 -64.0649 48.7288 -89.2445 -857.215 PRESSAVG: 2987800 857.159 -21.279 191.925 -21.279 323.789 -118.355 199.289 -126.671 -1199.76 GPRESSAVG: 2987800 863.835 -28.0654 193.581 -15.3075 320.542 -111.546 201.73 -125.199 -1197.68 ENERGY: 2987800 6340.8750 12306.6116 4966.0568 258.6718 -113563.0156 1391.9920 1.4214 0.0000 35100.6875 -53196.6997 307.5304 -88297.3871 -53009.1631 308.0881 -11923.5075 323.9765 454589.1473 -6.2715 -4.4350 SMD 2987900 -16.1061 -5.32528 -25.1605 0 -0 229.092 PRESSURE: 2987900 -11028.6 -254.677 202.126 -254.677 -12342.2 53.2908 203.918 46.3287 -13084 GPRESSURE: 2987900 955.085 -209.815 276.036 -59.1617 96.4493 -40.2528 149.741 153.492 -1012.03 PRESSAVG: 2987900 776.976 -71.0036 157.367 -71.0036 332.111 -1.17014 162.473 -5.36889 -1141.44 GPRESSAVG: 2987900 768.595 -73.3889 162.89 -75.8406 324.123 -0.144549 154.487 -4.49879 -1132.27 ENERGY: 2987900 6369.1201 12225.8683 4996.3417 250.2106 -113633.4002 1428.6365 0.9248 0.0000 35135.1851 -53227.1131 307.8326 -88362.2982 -53039.6114 308.6037 -12151.6140 13.1669 455094.9707 -10.7849 -13.1851 SMD 2988000 -16.227 -5.4815 -24.6918 0 -0 65.9292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2988000 -10900.3 -262.009 147.782 -262.009 -12113.5 -32.6341 149.598 -37.2675 -12774.5 GPRESSURE: 2988000 1040.8 -285.321 153.348 -313.882 192.376 -118.379 254.592 -149.427 -850.35 PRESSAVG: 2988000 776.966 -72.6151 287.491 -72.6151 212.388 34.5479 291.165 27.743 -960.712 GPRESSAVG: 2988000 779.499 -71.1325 279.917 -76.6522 208.758 35.3614 290.209 26.9487 -968.495 TIMING: 2988000 CPU: 39658.2, 0.0228988/step Wall: 39658.2, 0.0228988/step, 27.1669 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2988000 6346.6941 12209.0651 5026.6058 273.2587 -113710.4557 1493.3192 1.0296 0.0000 35117.6710 -53242.8122 307.6792 -88360.4832 -53059.2500 308.5969 -11929.4754 127.6090 455342.9768 9.5475 6.5873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2988000 WRITING COORDINATES TO DCD FILE AT STEP 2988000 WRITING COORDINATES TO RESTART FILE AT STEP 2988000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2988000 FINISHED WRITING RESTART VELOCITIES SMD 2988100 -16.1724 -5.26989 -24.9665 0 -0 161.031 PRESSURE: 2988100 -12194.3 -32.8318 288.847 -32.8318 -12044.3 47.8649 291.672 39.9307 -12974.5 GPRESSURE: 2988100 90.2681 -50.4166 229.484 -1.22838 -68.3523 -31.0258 91.6156 185.978 -1227 PRESSAVG: 2988100 629.555 -93.8517 94.7071 -93.8517 376.505 25.6092 96.6712 20.8158 -973.515 GPRESSAVG: 2988100 637.219 -93.8118 93.2407 -90.0151 387.095 22.6269 98.0858 24.8927 -972.125 ENERGY: 2988100 6391.1314 12210.8205 5000.1188 237.4369 -113342.9950 1129.1447 2.0788 0.0000 35132.0653 -53240.1986 307.8053 -88372.2639 -53056.0446 308.3400 -12404.3408 -401.6947 455576.8889 10.8481 17.3962 SMD 2988200 -16.168 -4.58138 -24.8549 0 -0 121.897 PRESSURE: 2988200 -11646.3 -444.571 255.243 -444.571 -11661.6 212.612 260.378 209.587 -13059.9 GPRESSURE: 2988200 840.281 -450.699 130.732 -408.949 498.768 66.305 209.297 42.876 -1091.49 PRESSAVG: 2988200 630.807 -94.7875 158.225 -94.7875 443.7 33.4225 163.559 28.4771 -1037.57 GPRESSAVG: 2988200 634.442 -84.9497 167.174 -92.5997 443.508 36.6979 163.329 18.7935 -1037.45 ENERGY: 2988200 6306.4602 12218.6081 4974.1967 234.2949 -113555.3891 1347.1714 1.0879 0.0000 35274.3227 -53199.2472 309.0517 -88473.5699 -53015.8108 308.6846 -12122.5911 82.5202 455401.6626 12.3107 13.5014 SMD 2988300 -16.1192 -4.86725 -24.9257 0 -0 146.14 PRESSURE: 2988300 -11908.1 -156.471 230.533 -156.471 -11929.8 -96.0664 239.548 -102.446 -13223.9 GPRESSURE: 2988300 685.406 -213.155 -48.0193 -227.402 396.944 -23.0903 92.7611 227.456 -859.629 PRESSAVG: 2988300 605.369 -123.405 207.89 -123.405 418.637 58.1248 215.804 56.454 -1027.97 GPRESSAVG: 2988300 602.198 -128.981 205.385 -127.773 424.686 52.2373 222.016 63.4978 -1029.32 ENERGY: 2988300 6303.2940 12287.2908 5019.9872 253.8887 -113482.2288 1190.9980 1.1551 0.0000 35100.9607 -53324.6544 307.5328 -88425.6150 -53142.1708 308.4973 -12353.9504 74.2403 454373.5433 -1.3224 -0.8124 SMD 2988400 -16.2457 -5.16888 -24.9908 0 -0 168.433 PRESSURE: 2988400 -12057.8 46.871 512.858 46.871 -11977.2 -68.4208 514.562 -81.5464 -12583.6 GPRESSURE: 2988400 661.248 -3.44049 384.139 87.8974 385.59 -36.4378 376.336 96.3922 -588.537 PRESSAVG: 2988400 651.351 -159.682 243.134 -159.682 267.359 60.0046 247.999 48.008 -931.635 GPRESSAVG: 2988400 648.747 -153.783 247.657 -163.269 260.84 60.9815 244.939 43.538 -931.031 ENERGY: 2988400 6440.2935 12253.8025 5021.7722 244.5765 -113248.2360 1151.0583 1.3310 0.0000 34763.7661 -53371.6358 304.5785 -88135.4020 -53192.6479 308.0118 -12206.2072 152.7672 455583.0976 -4.3085 -7.1480 SMD 2988500 -16.5202 -5.45459 -24.5156 0 -0 2.99676 PRESSURE: 2988500 -11766.8 -21.7742 -71.6998 -21.7742 -11794.5 80.8431 -66.3478 63.4135 -13650.6 GPRESSURE: 2988500 701.95 41.8871 -9.79262 66.8728 516.895 116.411 -26.4133 85.4748 -1346.99 PRESSAVG: 2988500 686.411 -94.8972 160.069 -94.8972 477.276 16.5919 165.769 1.17276 -1077.35 GPRESSAVG: 2988500 678.645 -94.5123 163.728 -90.4106 478.822 16.6552 161.619 -2.48818 -1073.03 ENERGY: 2988500 6358.9718 12335.6501 4975.8956 243.9167 -113372.0944 1201.2790 1.6081 0.0000 34915.1324 -53339.6407 305.9047 -88254.7731 -53156.9109 307.2101 -12403.9471 -42.7163 455877.6826 28.7789 28.1448 SMD 2988600 -16.5294 -5.60265 -24.9193 0 -0 142.87 PRESSURE: 2988600 -12187.9 -294.682 120.779 -294.682 -11841.2 -34.7799 124.835 -45.4257 -13028.9 GPRESSURE: 2988600 570.928 -346.32 110.54 -402.298 375.181 -7.94427 -118.643 -65.9685 -1024.91 PRESSAVG: 2988600 650.669 -53.5318 123.437 -53.5318 353.096 36.3093 127.473 24.5454 -938.739 GPRESSAVG: 2988600 659.433 -54.8793 116.965 -57.0641 350.79 36.4155 136.577 30.8521 -950.578 ENERGY: 2988600 6329.1283 12234.4234 4987.0016 251.8813 -113555.3130 1288.0368 1.4508 0.0000 35165.0835 -53298.3073 308.0946 -88463.3909 -53114.8552 307.7438 -12352.6662 -26.2655 455534.6024 21.6749 19.8814 SMD 2988700 -16.7041 -5.31518 -24.5483 0 -0 13.6545 PRESSURE: 2988700 -11614.2 -26.9037 614.624 -26.9037 -11836.1 103.37 620.127 91.7259 -12551.1 GPRESSURE: 2988700 727.823 -41.9217 413.018 -92.356 484.658 3.03253 259.837 167.96 -774.073 PRESSAVG: 2988700 684.775 -79.6635 244.645 -79.6635 236.544 -12.0117 251.542 -22.3461 -1000.93 GPRESSAVG: 2988700 678.23 -83.7606 246.257 -81.4681 236.688 -13.3998 250.627 -27.7653 -999.378 ENERGY: 2988700 6303.6640 12083.2406 5007.4483 225.8759 -113539.3163 1430.5458 1.7179 0.0000 35298.8313 -53187.9925 309.2664 -88486.8238 -52993.3669 308.9234 -12000.4872 146.1359 455629.4743 -26.5386 -28.1534 SMD 2988800 -16.601 -5.41234 -25.0153 0 -0 175.544 PRESSURE: 2988800 -11095.2 -215.077 857.466 -215.077 -11960.5 -80.2639 860.444 -89.245 -13231.5 GPRESSURE: 2988800 705.72 -195.97 508.179 -218.303 204.679 16.8362 436.553 -77.922 -1092.91 PRESSAVG: 2988800 731.86 -25.086 249.739 -25.086 325.327 -41.6313 252.993 -56.8037 -980.821 GPRESSAVG: 2988800 722.67 -16.1773 246.629 -21.0792 329.548 -43.2779 247.23 -54.9298 -982.515 ENERGY: 2988800 6346.7654 12266.1017 4975.9608 253.0353 -113646.9293 1410.4670 1.4873 0.0000 35245.6245 -53147.4873 308.8002 -88393.1118 -52972.6381 309.0954 -12095.7439 -60.8358 455874.4110 25.4551 23.2345 SMD 2988900 -16.4999 -5.28163 -24.867 0 -0 123.68 PRESSURE: 2988900 -11440.5 411.73 574.246 411.73 -12489.8 330.771 582.804 333.045 -13555.1 GPRESSURE: 2988900 486.172 255.103 255.347 176.7 -32.0666 76.8189 241.575 60.0087 -1435.09 PRESSAVG: 2988900 697.388 24.7727 231.202 24.7727 373.306 21.003 236.422 16.2133 -1012.46 GPRESSAVG: 2988900 703.238 4.6067 227.081 20.1273 376.317 23.4721 232.458 13.1639 -1008.9 ENERGY: 2988900 6419.1816 12157.4810 5015.4067 250.1272 -113429.8913 1342.0338 1.6588 0.0000 35088.7790 -53155.2233 307.4261 -88244.0023 -52972.1231 308.7807 -12495.1100 -326.9945 455907.3233 19.4120 23.5517 SMD 2989000 -17.1316 -5.16874 -24.9707 0 -0 159.364 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2989000 -11594.1 -162.849 703.248 -162.849 -12123.7 110.425 711.946 107.253 -13980.8 GPRESSURE: 2989000 178.798 53.1337 462.073 150.193 -90.924 185.52 391.786 37.5547 -1835.34 PRESSAVG: 2989000 693.186 17.3979 250.704 17.3979 413.674 -26.2815 259.64 -24.523 -1042.22 GPRESSAVG: 2989000 694.332 28.6999 262.51 26.1163 416.127 -14.3873 263.56 -22.6669 -1039.89 TIMING: 2989000 CPU: 39681.2, 0.0229883/step Wall: 39681.2, 0.0229883/step, 27.2667 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2989000 6416.2108 12281.0317 4973.6844 266.2146 -113278.4507 1010.0424 1.4743 0.0000 35099.9231 -53229.8694 307.5237 -88329.7925 -53043.7577 308.5092 -12566.1858 -582.4873 456643.5491 21.5454 23.5247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2989000 WRITING COORDINATES TO DCD FILE AT STEP 2989000 WRITING COORDINATES TO RESTART FILE AT STEP 2989000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2989000 FINISHED WRITING RESTART VELOCITIES SMD 2989100 -16.9817 -5.06386 -25.2668 0 -0 261.876 PRESSURE: 2989100 -11321.9 -34.0273 233.329 -34.0273 -11805.1 -62.6823 241.73 -67.1651 -12695.4 GPRESSURE: 2989100 801.605 -50.0922 199.96 -144.491 175.826 -116.356 140.611 -204.102 -734.132 PRESSAVG: 2989100 634.885 -12.4866 262.441 -12.4866 381.334 -20.3473 267.014 -26.3253 -1026.32 GPRESSAVG: 2989100 644.71 -6.024 252.069 -17.7615 378.37 -38.8364 279.691 -26.7602 -1022.7 ENERGY: 2989100 6335.3991 12245.8350 5007.4255 247.7654 -113372.7562 1194.2819 1.8024 0.0000 35054.5302 -53285.7168 307.1260 -88340.2470 -53097.0131 308.3699 -11940.7858 81.0997 455271.3285 -3.3687 0.1273 SMD 2989200 -16.6643 -5.45375 -25.292 0 -0 270.286 PRESSURE: 2989200 -11725.2 57.8194 149.633 57.8194 -12188.3 193.314 157.787 181.059 -12726.3 GPRESSURE: 2989200 695.208 -4.2515 -89.7954 -125.153 241.344 76.068 108.465 11.3253 -833.182 PRESSAVG: 2989200 705.512 -35.7786 230.973 -35.7786 257.149 19.4748 240.445 10.4599 -1061.15 GPRESSAVG: 2989200 713.08 -29.2511 230.93 -37.2507 258.66 20.3692 229.637 -2.22892 -1064.32 ENERGY: 2989200 6391.6644 12135.8827 5031.1487 230.6549 -113419.4966 1303.9550 2.1085 0.0000 34966.6550 -53357.4274 306.3561 -88324.0824 -53170.4063 307.4541 -12213.2977 34.4563 456646.2270 -32.8291 -30.8614 SMD 2989300 -16.4149 -5.52043 -24.9466 0 -0 149.94 PRESSURE: 2989300 -11793.9 -321.813 -51.0054 -321.813 -12849.3 150.117 -39.2726 135.857 -13228.6 GPRESSURE: 2989300 676.757 -220.979 132.204 -312.339 -98.7092 193.12 85.8757 116.065 -1241.51 PRESSAVG: 2989300 751.881 -34.2866 103.94 -34.2866 315.797 5.7715 116.28 -3.68434 -1055.92 GPRESSAVG: 2989300 743.048 -39.7061 117.988 -27.627 318.931 21.308 120.293 6.8034 -1059.29 ENERGY: 2989300 6343.4354 12243.2113 5082.7785 247.0232 -113338.9726 992.3499 2.2439 0.0000 35061.9612 -53365.9692 307.1911 -88427.9304 -53183.3687 307.8317 -12623.9263 -221.1541 457190.2785 3.9195 0.8973 SMD 2989400 -16.1918 -5.88775 -25.1471 0 -0 219.246 PRESSURE: 2989400 -12260.9 225.688 168.161 225.688 -12015.1 -51.657 185.878 -52.6528 -13637.2 GPRESSURE: 2989400 587.563 53.8497 105.606 178.194 470.714 142.999 371.587 67.6607 -1408.21 PRESSAVG: 2989400 723.493 -112.845 80.0307 -112.845 276.389 44.9617 96.6176 39.1147 -911.829 GPRESSAVG: 2989400 717.17 -113.977 71.7953 -119.944 264.879 31.1762 101.909 47.7992 -907.579 ENERGY: 2989400 6437.2576 12190.5439 5017.2705 248.4255 -113438.8771 1163.5491 3.6541 0.0000 35041.3623 -53336.8141 307.0106 -88378.1764 -53152.9066 308.5711 -12637.7333 -116.6458 455991.2929 29.3508 24.8235 SMD 2989500 -16.5575 -5.42705 -25.0418 0 -0 182.307 PRESSURE: 2989500 -11454.2 -249.143 185.553 -249.143 -11845.7 -33.9568 198.557 -27.2621 -13292.6 GPRESSURE: 2989500 987.305 -270.163 232.173 -336.852 446.023 96.9275 337.848 249.293 -1039.11 PRESSAVG: 2989500 679.033 -167.278 138.627 -167.278 306.172 39.3445 153.234 42.2685 -981.658 GPRESSAVG: 2989500 675.223 -172.783 142.078 -156.463 307.658 56.911 134.254 40.8693 -984.067 ENERGY: 2989500 6361.3835 12170.4205 5010.3048 240.7342 -113434.0193 1189.9594 1.9829 0.0000 35065.2292 -53394.0047 307.2197 -88459.2339 -53212.8535 308.6105 -12197.5139 131.4047 455049.9659 1.1821 -0.3950 SMD 2989600 -16.5006 -4.92138 -24.7754 0 -0 89.405 PRESSURE: 2989600 -10892.8 -356.918 233.424 -356.918 -11930.8 518.397 243.355 512.705 -12491.9 GPRESSURE: 2989600 1176.5 -204.504 158.492 -210.05 442.435 380.299 231.466 229.172 -413.675 PRESSAVG: 2989600 803.117 -196.809 142.744 -196.809 269.128 13.9852 154.304 17.553 -1035.58 GPRESSAVG: 2989600 804.332 -194.807 129.991 -197.887 267.641 -7.30626 165.081 24.2081 -1032.15 ENERGY: 2989600 6453.2349 12127.7838 4999.6264 220.1615 -113616.4522 1389.5682 1.8739 0.0000 35021.0411 -53403.1623 306.8326 -88424.2034 -53227.2345 308.2171 -11771.8492 401.7522 454719.8372 12.2222 13.2757 SMD 2989700 -16.7116 -4.79865 -24.9689 0 -0 156.31 PRESSURE: 2989700 -12003.2 -474.211 348.465 -474.211 -11816.2 78.0566 353.986 66.9207 -13046.4 GPRESSURE: 2989700 458.121 -320.316 55.1725 -297.628 109.241 167.518 240.154 72.9485 -896.304 PRESSAVG: 2989700 649.544 -94.1402 174.816 -94.1402 232.072 -35.2808 185.258 -42.9444 -895.084 GPRESSAVG: 2989700 657.092 -100.693 182.578 -102.977 237.893 -28.6179 189.328 -45.8401 -893.304 ENERGY: 2989700 6458.4131 12051.4158 5063.5116 243.1549 -113589.0866 1146.6613 1.5694 0.0000 35186.8529 -53437.5078 308.2853 -88624.3606 -53259.4828 308.0971 -12288.5578 -109.6474 455921.5427 -4.4893 0.5604 SMD 2989800 -16.8421 -4.70476 -24.8013 0 -0 97.7228 PRESSURE: 2989800 -11358.7 -155.092 423.441 -155.092 -12389.4 -94.5365 420.85 -99.3741 -13447.3 GPRESSURE: 2989800 749.473 146.092 298.197 -64.6108 96.3696 0.679741 243.119 -26.3137 -1195.04 PRESSAVG: 2989800 836.897 -102.331 152.455 -102.331 248.108 45.5165 154.292 35.6329 -1099.72 GPRESSAVG: 2989800 838.807 -88.5598 159.848 -97.6268 252.249 52.3713 150.612 35.7669 -1104.31 ENERGY: 2989800 6434.6360 12125.8522 5057.9439 242.0280 -113516.8615 1018.0695 1.5500 0.0000 35168.9390 -53467.8429 308.1284 -88636.7819 -53285.9686 307.7615 -12398.4649 -116.3996 454836.5497 -4.9057 -4.4168 SMD 2989900 -16.7779 -4.71018 -24.4585 0 0 -21.7225 PRESSURE: 2989900 -11449.4 -72.0842 267.689 -72.0842 -11878.7 29.0773 265.458 32.9798 -13024.3 GPRESSURE: 2989900 765.698 -115.538 175.087 51.287 477.954 -28.631 -50.7901 23.1169 -715.974 PRESSAVG: 2989900 770.621 -92.9592 166.509 -92.9592 323.77 93.3584 165.145 91.5954 -1073.41 GPRESSAVG: 2989900 759.456 -102.678 164.411 -86.785 322.838 88.9373 164.346 89.3533 -1077.81 ENERGY: 2989900 6407.1947 12156.9990 5082.7501 247.4847 -113342.5734 1076.1210 1.9374 0.0000 34932.8297 -53437.2567 306.0597 -88370.0864 -53250.6324 307.0788 -12117.4319 175.8926 455477.2932 6.9924 1.4958 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2990000 -16.604 -5.12568 -24.8058 0 -0 98.591 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2990000 -11981.5 -176.805 83.5366 -176.805 -11896.2 -119.922 72.5048 -117.919 -12876.4 GPRESSURE: 2990000 757.825 -226.125 131.715 -120.629 448.077 -6.93448 172.506 -57.4888 -743.609 PRESSAVG: 2990000 761.986 -10.7215 67.463 -10.7215 225.43 16.048 60.8682 20.6204 -856.983 GPRESSAVG: 2990000 772.038 -12.7621 70.4006 -20.4319 220.065 15.8399 65.4064 18.9418 -852.217 TIMING: 2990000 CPU: 39704.2, 0.0229578/step Wall: 39704.2, 0.0229578/step, 27.2241 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990000 6358.2767 12181.3693 5008.2488 254.5407 -113919.8575 1426.8382 1.1173 0.0000 35150.5106 -53538.9558 307.9669 -88689.4664 -53358.7102 307.3953 -12251.3859 154.0976 454961.9842 43.4779 46.6286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2990000 WRITING COORDINATES TO DCD FILE AT STEP 2990000 WRITING COORDINATES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART VELOCITIES SMD 2990100 -16.5508 -5.28412 -24.8461 0 -0 112.227 PRESSURE: 2990100 -11757.7 11.7011 562.754 11.7011 -12349.6 -126.94 553.493 -116.036 -12632 GPRESSURE: 2990100 729.556 0.642688 456.671 30.6564 184.468 -68.6317 311.42 -54.4266 -780.288 PRESSAVG: 2990100 680.546 -154.61 218.781 -154.61 303.843 36.791 207.479 42.9551 -907.725 GPRESSAVG: 2990100 676.859 -151.807 205.486 -156.151 300.994 37.867 199.868 42.4322 -904.668 ENERGY: 2990100 6251.3900 12245.6559 5042.7747 236.5997 -113753.3700 1208.4631 1.0822 0.0000 35316.2792 -53451.1252 309.4193 -88767.4044 -53264.0783 307.7068 -12246.4359 44.5787 454685.3708 25.5546 24.3953 SMD 2990200 -16.8075 -5.47716 -24.5756 0 -0 17.9242 PRESSURE: 2990200 -11390.8 328.633 225.987 328.633 -12481.2 -210.608 236.502 -210.948 -12967.2 GPRESSURE: 2990200 727.733 208.504 198.256 184.013 240.197 -195.795 303.778 10.6052 -1037.99 PRESSAVG: 2990200 683.945 -45.8441 151.364 -45.8441 158.583 72.192 151.064 77.9318 -823.755 GPRESSAVG: 2990200 684.959 -40.7206 163.613 -51.2753 167.06 78.8136 145.825 69.3378 -839.764 ENERGY: 2990200 6412.7914 12128.0530 5003.1189 256.6526 -113660.2376 1326.8114 1.0227 0.0000 35069.7228 -53462.0649 307.2591 -88531.7877 -53275.8333 307.5638 -12279.7281 -23.3520 454834.0313 6.2578 4.0848 SMD 2990300 -16.5785 -5.31701 -24.5724 0 -0 16.4644 PRESSURE: 2990300 -11338.7 -155.63 174.345 -155.63 -11678.3 161.508 179.479 146.198 -13301.6 GPRESSURE: 2990300 836.006 -52.5782 101.645 -93.2315 460.213 84.8399 130.289 85.4981 -854.982 PRESSAVG: 2990300 824.668 28.6182 135.477 28.6182 214.478 107.689 143.795 97.2852 -1089.89 GPRESSAVG: 2990300 821.288 19.1098 123.552 50.1835 206.427 112.349 156.678 95.1837 -1078.99 ENERGY: 2990300 6323.8908 12369.1786 5060.8203 251.8119 -113936.9669 1465.7157 1.5511 0.0000 34990.2640 -53473.7345 306.5629 -88463.9985 -53293.2434 307.4722 -12106.1993 147.0793 454546.2625 -16.9156 -17.0905 SMD 2990400 -16.3587 -5.51772 -24.7458 0 -0 76.3453 PRESSURE: 2990400 -11007.7 -113.653 116.58 -113.653 -11939.7 288.068 116.182 265.866 -12628.6 GPRESSURE: 2990400 894.37 -129.264 -143.313 38.6188 373.73 -117.542 37.9257 19.903 -463.92 PRESSAVG: 2990400 750.192 -8.25503 140.567 -8.25503 361.593 197.186 143.862 176.161 -1080.34 GPRESSAVG: 2990400 751.967 -1.0451 158.512 -27.0417 367.514 179.651 134.367 184.074 -1083.06 ENERGY: 2990400 6290.7244 12287.3241 5005.3678 239.2813 -113620.9981 1207.3145 1.8127 0.0000 35071.0767 -53518.0966 307.2710 -88589.1734 -53326.4900 307.5903 -11858.6623 268.0602 454778.2954 10.4802 12.1402 SMD 2990500 -16.2674 -5.27647 -24.209 0 0 -110.466 PRESSURE: 2990500 -11586.5 -318.014 600.241 -318.014 -11630.2 -153.158 607.489 -168.855 -13378.4 GPRESSURE: 2990500 282.71 -291.348 357.088 -326.973 287.748 -145.903 428.013 -160.197 -1356.9 PRESSAVG: 2990500 689.77 36.4184 191.473 36.4184 312.176 50.7128 196.97 32.135 -1052.26 GPRESSAVG: 2990500 693.829 43.8041 168.405 30.9117 302.703 39.7966 197.347 36.0057 -1046.26 ENERGY: 2990500 6341.7942 12241.2521 5052.3693 272.6470 -113617.5922 1056.2682 1.8133 0.0000 35125.1752 -53526.2728 307.7449 -88651.4481 -53337.8010 307.6035 -12198.4045 -262.1465 454537.5161 -16.7722 -16.5755 SMD 2990600 -16.8612 -5.32031 -24.4807 0 0 -16.4471 PRESSURE: 2990600 -11132.4 -140.572 -37.5284 -140.572 -11603.1 -182.342 -37.0677 -192.785 -12371.4 GPRESSURE: 2990600 1163.89 -107.003 -76.9106 -266.696 608.55 -270.902 -50.4946 -192.705 -304.636 PRESSAVG: 2990600 740.427 15.0449 117.856 15.0449 270.25 -77.4223 121.555 -90.5808 -1040.54 GPRESSAVG: 2990600 733.393 12.1526 129.235 16.566 280.112 -70.221 128.512 -84.4882 -1050.2 ENERGY: 2990600 6398.7877 12279.3790 5019.4198 251.9708 -113741.3610 1330.2735 1.3301 0.0000 34870.8894 -53589.3106 305.5170 -88460.2001 -53408.7425 306.7312 -11702.2875 489.2697 454245.0213 -9.9555 -12.2324 SMD 2990700 -16.4075 -5.28376 -24.6909 0 -0 56.2382 PRESSURE: 2990700 -12156.7 48.0001 16.4105 48.0001 -12348.1 178.259 20.4537 169.909 -13718.5 GPRESSURE: 2990700 421.89 101.673 15.6838 80.8105 54.4106 -119.292 3.35053 -26.5992 -1474.91 PRESSAVG: 2990700 677.195 7.96281 98.7983 7.96281 395.424 -79.9297 100.435 -89 -1149.02 GPRESSAVG: 2990700 684.457 6.5071 93.1926 6.87528 395.951 -70.6686 103.627 -101.212 -1150.69 ENERGY: 2990700 6356.3274 12142.9505 4964.1283 250.9204 -113749.4965 1236.8445 1.1733 0.0000 35127.0259 -53670.1263 307.7612 -88797.1522 -53480.2156 307.2767 -12741.0779 -332.8702 455116.6620 -25.4684 -23.4266 SMD 2990800 -16.2981 -5.33358 -24.3773 0 0 -53.0535 PRESSURE: 2990800 -12133.4 -124.074 -224.755 -124.074 -11911.6 151.919 -223.807 150.474 -13296.9 GPRESSURE: 2990800 488.569 -148.586 -241.379 -63.8032 610.381 -78.3018 -99.3027 70.3925 -1403.07 PRESSAVG: 2990800 684.579 16.4445 156.962 16.4445 360.615 111.925 162.66 108.635 -993.988 GPRESSAVG: 2990800 683.419 13.9585 155.513 19.5363 355.339 93.9936 151.281 117.04 -976.03 ENERGY: 2990800 6360.1955 12197.7927 5069.9731 236.6964 -113900.6631 1372.4237 2.7874 0.0000 35039.9362 -53620.8580 306.9981 -88660.7942 -53431.3083 307.6783 -12447.2668 -101.3732 455201.8893 17.0687 20.9091 SMD 2990900 -16.7237 -5.72655 -24.629 0 -0 34.0357 PRESSURE: 2990900 -11428.5 209.152 37.1195 209.152 -12255.2 352.6 41.4289 358.03 -13281.2 GPRESSURE: 2990900 1234.32 170.885 16.3933 219.628 361.837 229.256 191.59 236.741 -994.6 PRESSAVG: 2990900 727.025 -77.793 67.1441 -77.793 348.429 -15.0891 69.6205 -13.8172 -1079.57 GPRESSAVG: 2990900 727.918 -77.1267 74.5411 -60.0154 349.049 3.02759 73.2261 -25.5208 -1086.6 ENERGY: 2990900 6297.5051 12170.3048 5023.8046 243.6113 -113821.6861 1394.5477 2.6218 0.0000 35021.4207 -53667.8700 306.8359 -88689.2907 -53481.5637 307.2880 -12321.6541 200.5192 455971.5724 -1.3729 -3.2118 SMD 2991000 -16.1783 -6.03287 -24.677 0 -0 50.3694 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2991000 -12087.2 145.527 116.321 145.527 -12315.4 264.83 116.368 258.661 -13665.6 GPRESSURE: 2991000 393.158 -12.9742 187.274 103.071 -150.402 58.8837 -0.904335 13.8883 -1242.75 PRESSAVG: 2991000 741.863 61.3137 155.299 61.3137 195.085 -16.9751 156.52 -21.0576 -1011.15 GPRESSAVG: 2991000 738.583 64.5451 151.624 47.3892 195.002 -18.9158 160.183 -14.4201 -1014.15 TIMING: 2991000 CPU: 39727.1, 0.0229812/step Wall: 39727.1, 0.0229812/step, 27.2454 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2991000 6498.6097 12064.0275 5089.5107 241.4752 -113780.9673 1366.7821 1.5429 0.0000 34817.1432 -53701.8759 305.0462 -88519.0192 -53516.5334 307.2736 -12689.4090 -333.3310 455665.9756 -24.7335 -26.8563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2991000 WRITING COORDINATES TO DCD FILE AT STEP 2991000 WRITING COORDINATES TO RESTART FILE AT STEP 2991000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2991000 FINISHED WRITING RESTART VELOCITIES SMD 2991100 -16.2686 -6.14563 -24.527 0 0 -2.07788 PRESSURE: 2991100 -11221.7 232.662 191.945 232.662 -11857.2 30.6243 180.783 11.5954 -13053.5 GPRESSURE: 2991100 879.482 352.24 254.549 281.335 420.791 -198.51 166.59 -58.5333 -825.677 PRESSAVG: 2991100 691.051 -2.3423 168.863 -2.3423 335.782 84.5143 166.191 73.1214 -920.173 GPRESSAVG: 2991100 693.109 -11.1453 162.927 -7.80027 335.147 75.6238 167.034 75.2404 -923.167 ENERGY: 2991100 6335.3439 12112.1990 5023.9161 264.9776 -113991.3577 1457.3053 1.9393 0.0000 35100.0633 -53695.6131 307.5249 -88795.6764 -53514.2864 306.8744 -12044.1496 158.1987 455289.8204 35.5533 35.0294 SMD 2991200 -16.3961 -6.01837 -24.6278 0 -0 32.5943 PRESSURE: 2991200 -11744 -218.453 129.521 -218.453 -12594 -167.57 123.046 -185.027 -13286.4 GPRESSURE: 2991200 749.885 -102.751 137.717 -51.1734 106.623 -174.549 44.9499 -6.74639 -948.284 PRESSAVG: 2991200 785.932 13.9755 111.43 13.9755 306.732 -100.81 102.634 -114.091 -1008.27 GPRESSAVG: 2991200 786.627 23.3688 127.377 26.0691 314.699 -96.3831 109.825 -106.459 -1010.67 ENERGY: 2991200 6387.7368 12143.7426 5000.0063 253.6435 -113618.6187 1349.2790 1.6964 0.0000 34897.8787 -53584.6354 305.7535 -88482.5142 -53401.0175 306.9038 -12541.4709 -30.5920 456714.4994 28.1318 30.2200 LDB: ============= START OF LOAD BALANCING ============== 39739.3 LDB: ============== END OF LOAD BALANCING =============== 39739.3 SMD 2991300 -16.1724 -6.49038 -24.4321 0 0 -35.7457 PRESSURE: 2991300 -11603.5 -222.663 108.289 -222.663 -11804.9 276.35 106.183 263.181 -12961.3 GPRESSURE: 2991300 979.809 -89.965 84.302 23.858 541.879 208.123 157.8 222.289 -867.925 PRESSAVG: 2991300 571.415 -27.8828 163.327 -27.8828 404.722 -79.3339 158.239 -95.3892 -1020.73 GPRESSAVG: 2991300 572.469 -31.6015 153.913 -30.3481 396.105 -78.0151 139.857 -87.7857 -1021.6 ENERGY: 2991300 6354.7375 12260.6930 4977.3130 256.2016 -114088.4589 1704.8446 2.2560 0.0000 34929.1355 -53603.2779 306.0274 -88532.4134 -53421.5198 306.9285 -12123.2242 217.9209 457184.7217 -14.8636 -17.6760 LDB: ============= START OF LOAD BALANCING ============== 39741.6 LDB: TIME 39741.6 LOAD: AVG 1.51284 MAX 1.55796 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23018 LDB: TIME 39741.6 LOAD: AVG 1.51284 MAX 1.55796 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23018 LDB: ============== END OF LOAD BALANCING =============== 39741.6 SMD 2991400 -16.3722 -6.84228 -24.6484 0 -0 39.0524 PRESSURE: 2991400 -11607.1 -382.825 -371.347 -382.825 -12557.5 92.1218 -369.639 72.2777 -13371.7 GPRESSURE: 2991400 700.042 -113.297 -173.641 -21.3972 -3.48002 -86.666 -215.128 26.6514 -1191.02 PRESSAVG: 2991400 843.978 -108.602 25.9087 -108.602 394.255 -67.8538 25.9707 -83.2267 -1148.2 GPRESSAVG: 2991400 843.702 -105.824 27.7397 -105.132 390.438 -77.6243 36.0147 -96.8103 -1148.81 ENERGY: 2991400 6426.8274 12108.3356 4973.7417 256.9112 -113740.9429 1422.1834 1.8884 0.0000 35053.9310 -53497.1244 307.1207 -88551.0554 -53311.3112 306.9062 -12512.0855 -164.8208 457185.1805 30.0098 28.4423 SMD 2991500 -16.6731 -5.89304 -24.6226 0 -0 29.7409 PRESSURE: 2991500 -12185.3 -315.779 -22.7393 -315.779 -12180.9 -293.047 -19.3684 -311.454 -13306.7 GPRESSURE: 2991500 281.39 -165.988 21.581 -229.087 200.668 -185.969 217.335 4.97336 -1159.15 PRESSAVG: 2991500 649.586 -97.0445 98.0279 -97.0445 362.585 -118.611 101.594 -136.873 -1146.9 GPRESSAVG: 2991500 651.336 -96.2911 104.317 -95.9917 360.549 -99.0543 109.865 -141.635 -1145.98 ENERGY: 2991500 6430.1065 12138.2334 5036.9211 249.5391 -113705.9642 1345.9543 1.0057 0.0000 35094.0408 -53410.1634 307.4722 -88504.2042 -53228.5343 307.7333 -12557.6461 -225.6984 456836.1701 -44.9085 -44.6975 SMD 2991600 -16.5878 -5.39186 -25.0103 0 -0 164.064 PRESSURE: 2991600 -11468.2 -86.5063 320.044 -86.5063 -11488.9 -351.098 319.688 -374.309 -12734.6 GPRESSURE: 2991600 853.603 -190.953 321.564 -21.1976 535.18 -137.252 222.45 -71.848 -639.455 PRESSAVG: 2991600 713.763 -12.3305 147.496 -12.3305 381.789 -7.84116 149.792 -25.9037 -1063.3 GPRESSAVG: 2991600 701.965 -22.7549 144.457 -17.8352 388.332 -14.1433 126.024 -21.654 -1049.34 ENERGY: 2991600 6424.3239 12217.4217 5035.4783 255.3125 -113765.7440 1341.6174 1.3710 0.0000 35089.5846 -53400.6346 307.4331 -88490.2192 -53216.2801 308.3259 -11897.2634 249.7760 456651.8479 10.7498 13.6518 SMD 2991700 -16.6467 -5.51555 -24.6501 0 -0 38.583 PRESSURE: 2991700 -12037.2 -157.562 351.759 -157.562 -12388.1 34.9254 353.243 15.7843 -13724.6 GPRESSURE: 2991700 519.92 -170.989 191.475 -205.135 -89.2199 151.086 132.417 -4.31329 -1655.38 PRESSAVG: 2991700 663.585 -156.631 82.8063 -156.631 366.718 45.247 81.416 21.9204 -1019.26 GPRESSAVG: 2991700 675.562 -151.112 79.6213 -158.588 358.744 37.1275 82.8338 20.6825 -1025.93 ENERGY: 2991700 6349.4932 12239.6531 4974.5273 257.6561 -113646.0089 1122.0352 1.6154 0.0000 35238.0148 -53463.0137 308.7336 -88701.0285 -53270.7180 308.1736 -12716.6440 -408.2278 455831.4136 3.6812 2.7930 SMD 2991800 -16.447 -5.67471 -24.6996 0 -0 55.4551 PRESSURE: 2991800 -11384.3 -176.876 308.531 -176.876 -11769.2 10.5869 311.717 -5.24999 -12655.7 GPRESSURE: 2991800 1097.36 -212.996 268.881 -305.473 852.122 -20.9588 288.512 -258.413 -545.561 PRESSAVG: 2991800 769.97 -46.4663 90.3206 -46.4663 263.534 -83.926 94.8258 -101.62 -1054.47 GPRESSAVG: 2991800 762.718 -56.3272 90.9998 -53.6289 270.618 -73.7965 102.799 -110.571 -1053.65 ENERGY: 2991800 6301.8161 12325.6684 5023.8744 255.1565 -113754.9668 1340.3861 1.2321 0.0000 35070.3032 -53436.5300 307.2642 -88506.8333 -53250.3755 308.1364 -11936.4063 467.9726 455031.2671 -6.9885 -6.7720 SMD 2991900 -16.548 -5.77167 -24.6406 0 -0 34.5969 PRESSURE: 2991900 -11675 146.289 376.454 146.289 -12805.9 594.794 380.061 578.77 -13882.9 GPRESSURE: 2991900 698.559 67.1985 220.5 46.8846 -380.64 229.683 345.628 295.78 -1550.19 PRESSAVG: 2991900 782.957 -81.8495 145.797 -81.8495 238.031 19.2613 148.071 2.54865 -1092.9 GPRESSAVG: 2991900 779.134 -74.592 146.01 -68.4382 244.369 22.268 152.943 5.04514 -1101.58 ENERGY: 2991900 6370.7840 12120.3304 5004.6539 236.0269 -113608.9282 1188.3872 1.0677 0.0000 35214.2752 -53473.4029 308.5256 -88687.6780 -53286.0794 308.3535 -12787.9465 -410.7560 455524.8128 -23.9720 -26.0240 SMD 2992000 -16.7969 -6.22168 -24.7131 0 -0 59.4467 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2992000 -11268.4 -342.387 543.071 -342.387 -12274.8 -176.925 546.646 -192.496 -12834.1 GPRESSURE: 2992000 885.044 -141.588 253.014 -142.885 -10.8088 -128.036 324.784 -247.856 -771.876 PRESSAVG: 2992000 822.238 -116.92 177.712 -116.92 286.418 123.196 181.908 106.183 -1027.38 GPRESSAVG: 2992000 823.663 -110.416 181.263 -116.778 281.612 126.965 172.307 113.081 -1022.48 TIMING: 2992000 CPU: 39750, 0.0228665/step Wall: 39750, 0.0228665/step, 27.1032 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2992000 6320.5160 12253.1159 5065.0982 249.6546 -113600.7516 1161.2623 1.1669 0.0000 35064.5027 -53485.4351 307.2134 -88549.9378 -53296.3658 308.1267 -12125.7241 34.1198 455605.4311 27.0910 27.6000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2992000 WRITING COORDINATES TO DCD FILE AT STEP 2992000 WRITING COORDINATES TO RESTART FILE AT STEP 2992000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2992000 FINISHED WRITING RESTART VELOCITIES SMD 2992100 -16.4499 -5.88925 -25.0435 0 -0 173.859 PRESSURE: 2992100 -11184.9 10.0056 244.6 10.0056 -11780.6 283.37 248.01 275.515 -12529.9 GPRESSURE: 2992100 1016.75 71.512 186.47 35.8926 605.587 174.243 263.187 192.755 -784.912 PRESSAVG: 2992100 781.787 -23.8807 142.155 -23.8807 260.894 12.2912 146.199 2.76743 -1077.16 GPRESSAVG: 2992100 780.904 -29.2162 144.165 -24.765 259.782 -5.52869 149.704 12.8231 -1078.01 ENERGY: 2992100 6381.4315 12184.2365 5091.9003 235.1234 -113680.8883 1335.6034 1.7806 0.0000 34956.3992 -53494.4134 306.2662 -88450.8126 -53311.6943 308.2130 -11831.7858 279.1412 455226.1267 -11.4922 -12.4401 SMD 2992200 -16.5955 -5.41119 -25.086 0 -0 188.274 PRESSURE: 2992200 -11167.2 -338.31 143.261 -338.31 -12107.7 -482.934 147.843 -475.531 -13276.3 GPRESSURE: 2992200 883.734 -262.741 70.526 -317.903 106.151 -347.384 132.274 -353.189 -1168.71 PRESSAVG: 2992200 759.017 -103.028 175.476 -103.028 301.388 56.2081 178.263 55.286 -1013.06 GPRESSAVG: 2992200 769.62 -109.217 166.074 -103.765 300.198 68.4841 179.993 47.6383 -1010.43 ENERGY: 2992200 6380.2114 12285.5731 4987.9623 250.3305 -113501.7267 1057.6730 1.8258 0.0000 35032.1476 -53506.0031 306.9299 -88538.1507 -53322.4135 307.0423 -12183.7046 -59.6081 456991.5331 15.7824 19.7960 SMD 2992300 -16.6996 -5.43243 -25.1971 0 -0 226.549 PRESSURE: 2992300 -11616.8 -180.707 141.997 -180.707 -11868 144.289 144.691 142.518 -13430.5 GPRESSURE: 2992300 520.907 -151.705 98.6903 -20.1944 260.641 119.084 100.468 18.4172 -1108.28 PRESSAVG: 2992300 781.898 -69.8734 147.341 -69.8734 299.053 -29.7025 149.924 -27.4271 -992.828 GPRESSAVG: 2992300 775.991 -60.9139 160.252 -65.6566 304.05 -33.6374 153.631 -24.4129 -995.824 ENERGY: 2992300 6343.6447 12189.2829 4968.1305 232.1740 -113725.6152 1303.6224 2.6787 0.0000 35121.3062 -53564.7758 307.7110 -88686.0821 -53373.1054 307.9674 -12305.1412 -108.9092 456909.1939 29.3743 28.0725 SMD 2992400 -16.7725 -5.52082 -25.0449 0 -0 173.308 PRESSURE: 2992400 -11233.7 -373.438 608.87 -373.438 -12046.2 248.671 612.136 236.301 -13327.6 GPRESSURE: 2992400 976.21 -273.691 308.748 -216.437 68.8578 160.202 394.821 1.44683 -1185.92 PRESSAVG: 2992400 844.105 -57.6455 259.493 -57.6455 266.971 61.3064 263.395 52.4835 -1056.16 GPRESSAVG: 2992400 842.648 -62.7276 253.245 -55.3011 261.896 64.8676 261.684 39.8998 -1055.61 ENERGY: 2992400 6265.1749 12306.6497 4975.2382 260.1078 -113785.6424 1307.1009 1.9865 0.0000 35072.5695 -53596.8149 307.2840 -88669.3843 -53407.9918 307.5335 -12202.4833 -46.9516 457519.7199 18.3047 16.3121 SMD 2992500 -16.7562 -5.62006 -24.8598 0 -0 108.662 PRESSURE: 2992500 -11588.2 -405.029 114.854 -405.029 -12312.9 -128.104 119.35 -142.848 -13461 GPRESSURE: 2992500 744.714 -283.656 -95.2525 -229.686 -122.828 28.9953 -68.733 -184.732 -1002.16 PRESSAVG: 2992500 779.848 -96.3422 80.8051 -96.3422 308.649 -32.4213 83.7291 -46.271 -1148.47 GPRESSAVG: 2992500 780.517 -88.9118 86.8736 -92.0253 314.899 -42.4534 87.1522 -37.1531 -1146.45 ENERGY: 2992500 6430.6734 12183.8474 5053.5222 250.3959 -113773.0164 1332.1772 1.6005 0.0000 34925.9794 -53594.8203 305.9997 -88520.7997 -53413.3050 307.4634 -12454.0503 -126.7593 456757.6112 -19.9894 -17.0102 SMD 2992600 -16.4428 -5.32009 -24.9488 0 -0 139.241 PRESSURE: 2992600 -11649.7 -266.15 241.446 -266.15 -11440.2 89.0094 238.328 68.7688 -13719.2 GPRESSURE: 2992600 798.478 -83.0649 78.2598 -33.8297 732.359 146.82 115.503 82.6035 -1267.07 PRESSAVG: 2992600 684.649 -61.793 112.862 -61.793 371.246 -34.8474 111.745 -53.0234 -1108.79 GPRESSAVG: 2992600 679.567 -69.2433 109.488 -61.696 373.379 -37.8673 110.063 -54.6535 -1108.85 ENERGY: 2992600 6301.7848 12238.0692 5032.3608 238.0786 -114036.7681 1521.0298 2.0683 0.0000 35098.0284 -53605.3482 307.5071 -88703.3766 -53421.0444 307.3402 -12269.7141 87.9225 456368.0892 -17.6303 -18.6349 SMD 2992700 -16.457 -5.25569 -24.1593 0 0 -135.363 PRESSURE: 2992700 -11771 -300.572 412.697 -300.572 -12651.4 -37.5447 407.655 -46.4847 -13471.4 GPRESSURE: 2992700 350.657 -406.826 277.147 23.3798 -105.471 -11.9297 460.897 83.1077 -1204.7 PRESSAVG: 2992700 785.67 -49.8006 167.966 -49.8006 382.932 -118.362 164.183 -132.473 -1118.04 GPRESSAVG: 2992700 790.384 -50.6079 174.781 -55.7417 374.378 -111.489 163.099 -136.085 -1124.11 ENERGY: 2992700 6366.0316 12198.6805 5037.5531 259.2561 -113779.0396 1208.8716 1.6737 0.0000 35080.7389 -53626.2340 307.3556 -88706.9730 -53436.9908 307.8191 -12631.2507 -319.8386 455981.5418 16.8554 13.5498 SMD 2992800 -16.8453 -5.47618 -24.6125 0 -0 21.7146 PRESSURE: 2992800 -11248.2 -370.737 72.99 -370.737 -11838.6 -197.008 63.3818 -205.031 -12544.3 GPRESSURE: 2992800 911.353 -197.199 346.545 -127.602 605.683 -24.2147 141.277 -159.023 -629.372 PRESSAVG: 2992800 795.447 -55.3937 199.212 -55.3937 198.098 -50.8633 192.093 -56.6395 -1032.5 GPRESSAVG: 2992800 792.369 -54.9675 205.799 -57.6428 195.527 -47.3614 196.471 -58.2095 -1023.09 ENERGY: 2992800 6318.3573 12200.5939 5037.1122 234.9521 -113973.7511 1634.7405 1.5121 0.0000 35070.9279 -53475.5551 307.2697 -88546.4830 -53297.9625 307.6879 -11877.0207 295.8882 455835.4904 -12.9861 -11.7297 SMD 2992900 -16.4713 -5.44197 -24.9249 0 -0 129.875 PRESSURE: 2992900 -11288.8 -91.3099 203.977 -91.3099 -12153.1 468.663 196.121 451.155 -12787.7 GPRESSURE: 2992900 769.437 -88.7922 10.7187 -80.7019 149.067 310.745 19.6136 322.685 -839.577 PRESSAVG: 2992900 722.331 -181.358 184.023 -181.358 156.687 80.2784 173.819 67.347 -844.794 GPRESSAVG: 2992900 729.18 -168.931 161.784 -183.837 155.029 75.6069 169.943 72.7343 -851.959 ENERGY: 2992900 6345.0337 12210.5214 4970.8672 236.7290 -113677.2194 1360.6577 0.9705 0.0000 35054.1358 -53498.3040 307.1225 -88552.4399 -53313.9504 307.7028 -12076.5256 26.3088 456116.3164 11.4083 10.7501 SMD 2993000 -16.7343 -5.50795 -24.6235 0 -0 24.8479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2993000 -11510.7 -105.654 49.7462 -105.654 -11877.2 319.051 51.5875 302.05 -12885.4 GPRESSURE: 2993000 805.063 27.4387 -104.861 -262.588 368.774 213.075 -96.1982 99.7075 -916.34 PRESSAVG: 2993000 792.588 -89.464 55.5242 -89.464 264.849 20.0082 52.6535 1.36069 -951.361 GPRESSAVG: 2993000 797.038 -101.92 53.67 -90.8385 268.954 7.95269 57.9063 6.42302 -956.45 TIMING: 2993000 CPU: 39772.9, 0.022876/step Wall: 39772.9, 0.022876/step, 27.108 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2993000 6351.2850 12093.2195 4978.8077 234.8629 -113594.1427 1282.1050 1.0070 0.0000 35123.4817 -53529.3739 307.7301 -88652.8556 -53337.0483 307.3083 -12091.0819 85.8326 456095.5779 35.3585 36.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2993000 WRITING COORDINATES TO DCD FILE AT STEP 2993000 WRITING COORDINATES TO RESTART FILE AT STEP 2993000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2993000 FINISHED WRITING RESTART VELOCITIES SMD 2993100 -16.369 -5.30588 -24.7166 0 -0 56.8186 PRESSURE: 2993100 -11391.1 156.792 -265.359 156.792 -12001.6 -79.6963 -262.757 -89.419 -13403.8 GPRESSURE: 2993100 613.549 274.599 -280.945 150.448 82.7809 -88.9961 -266.034 -57.715 -1262.61 PRESSAVG: 2993100 674.238 -42.7761 101.351 -42.7761 335.567 -6.44626 104.584 -20.0494 -1001.66 GPRESSAVG: 2993100 674.026 -36.7169 106.563 -41.4335 337.675 6.60228 101.267 -33.243 -996.826 ENERGY: 2993100 6395.9261 12215.6942 4993.5663 243.2988 -113527.5325 1235.3194 1.3515 0.0000 34948.5409 -53493.8353 306.1974 -88442.3761 -53308.8583 307.0600 -12265.4946 -188.7606 455509.8779 2.7147 4.9583 SMD 2993200 -16.4503 -5.23107 -24.7298 0 -0 61.0794 PRESSURE: 2993200 -11112.7 -47.5846 192.132 -47.5846 -11354.5 3.32677 191.318 -4.8315 -13318.9 GPRESSURE: 2993200 858.767 46.8089 60.8635 72.8312 553.799 -39.2616 17.7439 108.255 -1003.81 PRESSAVG: 2993200 698.794 -11.9917 141.142 -11.9917 307.765 -61.4738 143.937 -70.448 -1078.07 GPRESSAVG: 2993200 694.242 -20.3369 139.749 -13.4901 305.697 -60.3742 140.812 -59.5039 -1072.36 ENERGY: 2993200 6409.5070 12236.1758 4987.7537 260.2362 -113428.9474 1094.8791 0.9700 0.0000 35001.3505 -53438.0751 306.6601 -88439.4256 -53246.9446 306.4702 -11928.6999 136.2510 455769.2938 -23.8371 -24.1386 SMD 2993300 -16.8251 -5.39096 -24.8725 0 -0 110.304 PRESSURE: 2993300 -11398.4 135.19 89.5699 135.19 -10992.5 -101.725 88.5271 -121.528 -13632.9 GPRESSURE: 2993300 942.206 5.15596 4.57119 174.407 1004.15 -162.52 -86.5194 27.0136 -1153.52 PRESSAVG: 2993300 656.685 -32.9954 136.748 -32.9954 410.795 -58.0788 135.907 -71.5228 -1062.66 GPRESSAVG: 2993300 652.245 -30.5966 145.531 -34.7143 417.562 -59.447 134.566 -70.4048 -1067.64 ENERGY: 2993300 6368.9433 12222.4927 4988.8069 261.2430 -113469.1961 1186.9061 2.3644 0.0000 35003.9333 -53434.5063 306.6827 -88438.4395 -53251.1110 307.5273 -12007.9167 264.2769 454616.4601 1.6055 0.7212 SMD 2993400 -16.4644 -5.54656 -24.9352 0 -0 131.736 PRESSURE: 2993400 -11121.4 -22.7277 407.079 -22.7277 -11983.4 -89.2214 408.835 -112.317 -13771.4 GPRESSURE: 2993400 1061.18 -93.4831 219.489 -23.2779 583.046 57.8945 177.856 -5.40914 -1279.25 PRESSAVG: 2993400 732.85 -2.7557 186.429 -2.7557 485.5 -53.1835 187.839 -73.1117 -1246.37 GPRESSAVG: 2993400 738.715 -4.93772 170.79 8.43671 490.087 -39.4947 198.858 -81.6262 -1243.31 ENERGY: 2993400 6360.4966 12152.3328 5036.4967 257.1393 -113533.2086 1159.8771 2.6845 0.0000 35215.7554 -53348.4262 308.5385 -88564.1816 -53162.4713 308.1686 -12292.0659 121.6612 455567.2024 -9.3415 -4.8351 SMD 2993500 -16.3835 -5.60541 -25.5347 0 -0 339.644 PRESSURE: 2993500 -11653.6 -276.49 -63.5118 -276.49 -12202.5 158.46 -60.9348 142.42 -13613.7 GPRESSURE: 2993500 822.011 -100.949 -108.087 -266.282 166.661 178.811 42.272 -9.89408 -1319.63 PRESSAVG: 2993500 796.413 21.647 104.357 21.647 480.426 5.32757 107.059 -13.8939 -1205.45 GPRESSAVG: 2993500 791.815 25.8681 108.659 15.067 469.695 -0.992418 106.345 -10.2794 -1212 ENERGY: 2993500 6371.1702 12323.4766 5029.4292 240.3017 -113495.7109 1161.3493 3.1523 0.0000 34902.8461 -53463.9856 305.7970 -88366.8317 -53282.7443 307.3726 -12489.9120 -110.3177 455025.7433 23.7957 16.5018 SMD 2993600 -16.4946 -5.86513 -24.9835 0 -0 147.8 PRESSURE: 2993600 -11862.2 -162.454 97.7104 -162.454 -12564.7 -257.746 95.6263 -262.45 -13634.5 GPRESSURE: 2993600 404.234 29.8316 -7.21445 -106.267 296.674 16.7514 126.016 -203.25 -1198.17 PRESSAVG: 2993600 810.242 -16.9448 132.02 -16.9448 409.563 -23.071 128.466 -35.7091 -1203.47 GPRESSAVG: 2993600 799.526 -13.9549 139.415 -22.0304 418.765 -33.628 117.951 -37.3238 -1200.96 ENERGY: 2993600 6336.4143 12315.1503 4990.5738 229.7629 -113688.6597 1275.3291 2.4091 0.0000 35127.8753 -53411.1449 307.7686 -88539.0202 -53230.3471 308.5864 -12687.1337 -165.7532 454409.1194 5.4464 5.7768 SMD 2993700 -16.4345 -5.35107 -24.6809 0 -0 42.3329 PRESSURE: 2993700 -11430.4 -18.8906 197.28 -18.8906 -11273.2 -200.508 194.464 -199.898 -13220.4 GPRESSURE: 2993700 705.553 -164.47 308.278 -72.4041 828.038 60.2748 40.2318 -46.4558 -1162.21 PRESSAVG: 2993700 797.553 -22.8476 103.346 -22.8476 344.151 -66.2397 101.805 -67.5214 -1122.15 GPRESSAVG: 2993700 808.198 -26.7175 91.2447 -26.7971 330.467 -65.5213 95.2557 -55.2372 -1122.49 ENERGY: 2993700 6410.6516 12187.4813 4959.0015 247.4622 -113271.2772 1117.6285 5.1040 0.0000 34960.1279 -53383.8203 306.2989 -88343.9482 -53196.1630 307.6469 -11974.6845 123.7943 455616.9311 6.5177 5.3899 SMD 2993800 -16.3652 -5.64383 -25.0959 0 -0 186.178 PRESSURE: 2993800 -11164.7 -16.3957 439.354 -16.3957 -11603.7 199.872 431.984 195.644 -12752.2 GPRESSURE: 2993800 1005.36 -76.9742 105.954 -155.455 500.618 257.312 164.152 252.608 -547.814 PRESSAVG: 2993800 858.885 -11.1327 97.5311 -11.1327 435.277 30.1875 92.5974 31.4489 -1287.79 GPRESSAVG: 2993800 861.631 -15.0934 100.845 4.32141 426.574 31.8343 101.572 22.954 -1287.43 ENERGY: 2993800 6291.3934 12167.6119 4962.2658 251.1467 -113493.2849 1202.0937 3.2194 0.0000 35279.9922 -53335.5617 309.1014 -88615.5540 -53144.7820 307.1311 -11840.2247 319.3881 454904.8308 2.1251 0.2597 SMD 2993900 -15.8699 -5.72082 -24.9407 0 -0 131.917 PRESSURE: 2993900 -11460.9 -160.955 70.9424 -160.955 -12576.9 -48.8269 67.9356 -59.2847 -13573.9 GPRESSURE: 2993900 626.892 -77.424 -110.226 -223.996 -310.842 -71.792 -144.074 -1.14922 -1365.54 PRESSAVG: 2993900 846.355 27.0305 110.378 27.0305 356.803 22.6352 105.374 14.1822 -1234.4 GPRESSAVG: 2993900 835.797 33.6407 107.168 13.6102 379.277 28.1971 106.652 11.2393 -1231.6 ENERGY: 2993900 6455.8285 12171.1533 5002.0294 252.5686 -113717.8236 1344.3694 1.5304 0.0000 35128.4334 -53361.9105 307.7735 -88490.3440 -53181.0181 308.1724 -12537.2027 -349.8284 455472.8399 -10.4149 -5.5085 SMD 2994000 -15.9561 -5.48281 -24.9128 0 -0 121.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2994000 -10752.4 226.141 -292.912 226.141 -12355.6 -206.153 -296.786 -204.47 -13529.2 GPRESSURE: 2994000 904.225 248.313 -288.433 186.44 -189.707 -71.3471 -305.409 -191.858 -1522.58 PRESSAVG: 2994000 926.112 -33.8763 55.7996 -33.8763 221.09 -14.1182 50.6754 -20.1519 -1078.84 GPRESSAVG: 2994000 926.883 -36.1689 73.2363 -26.4886 220.191 -22.1266 51.0481 -24.8168 -1076.45 TIMING: 2994000 CPU: 39795.8, 0.022947/step Wall: 39795.8, 0.022947/step, 27.1858 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2994000 6431.3292 12209.0597 5016.1941 242.2745 -113418.7439 1205.3536 0.9065 0.0000 35007.0558 -53306.5705 306.7101 -88313.6262 -53121.3920 308.9068 -12212.3991 -269.3523 456115.4682 22.7872 23.5404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2994000 WRITING COORDINATES TO DCD FILE AT STEP 2994000 WRITING COORDINATES TO RESTART FILE AT STEP 2994000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2994000 FINISHED WRITING RESTART VELOCITIES SMD 2994100 -15.9801 -5.80863 -24.9912 0 -0 148.765 PRESSURE: 2994100 -11266.6 -193.23 -106.195 -193.23 -11928.4 -59.0579 -109.279 -58.8167 -12861.2 GPRESSURE: 2994100 864.562 -134.007 -55.096 -146.649 357.087 47.4867 -302.361 56.5227 -984.544 PRESSAVG: 2994100 985.805 25.0254 212.481 25.0254 184.4 6.47887 212.799 8.10121 -1165.08 GPRESSAVG: 2994100 991.667 21.2373 215.497 25.6702 181.296 22.0186 195.336 1.79617 -1166.97 ENERGY: 2994100 6466.8280 12273.2848 5031.5598 230.2883 -113595.1885 1076.0699 1.8565 0.0000 35172.6682 -53342.6329 308.1610 -88515.3011 -53159.8850 308.3724 -12018.7027 79.0349 455109.3252 1.7084 1.9971 SMD 2994200 -15.5767 -5.98208 -24.9073 0 -0 119.269 PRESSURE: 2994200 -11301.5 299.075 134.861 299.075 -12037.8 -153.029 129.322 -163.789 -12820.2 GPRESSURE: 2994200 944.097 78.4327 72.5704 252.474 511.378 19.0987 327.65 14.0691 -823.383 PRESSAVG: 2994200 810.429 -71.5321 67.6706 -71.5321 196.965 -203.013 62.8214 -208.04 -1096.2 GPRESSAVG: 2994200 814.455 -71.1913 50.0209 -74.8419 198.021 -212.301 86.1778 -197.833 -1095.94 ENERGY: 2994200 6433.0567 12120.6960 5034.7907 232.6925 -113370.4069 1018.7772 2.8152 0.0000 35276.5616 -53251.0170 309.0713 -88527.5786 -53061.6030 308.4915 -12053.1511 210.6972 455640.8131 -29.6023 -27.8206 SMD 2994300 -15.8795 -6.23929 -25.0841 0 -0 180.33 PRESSURE: 2994300 -11493 330.931 -284.557 330.931 -12569.1 -151.166 -292.261 -159.291 -12912.5 GPRESSURE: 2994300 709.669 240.325 -99.6069 292.113 73.7255 -15.4009 93.3397 -60.7286 -1048.55 PRESSAVG: 2994300 859.545 -34.2733 32.6369 -34.2733 178.639 -66.7321 24.1762 -75.5056 -970.772 GPRESSAVG: 2994300 849.347 -33.2206 32.9716 -23.8 180.326 -69.0288 28.4383 -85.6404 -970.256 ENERGY: 2994300 6620.5313 12222.4183 5053.2738 247.8760 -113648.2226 1212.1284 2.0954 0.0000 35076.2431 -53213.6562 307.3162 -88289.8993 -53035.0988 308.0079 -12324.8742 -88.3851 455304.2855 22.4707 19.8056 SMD 2994400 -15.9374 -5.90048 -24.7369 0 -0 59.3731 PRESSURE: 2994400 -11354.2 14.6175 -205.605 14.6175 -12058 -268.442 -207.338 -280.976 -13232.3 GPRESSURE: 2994400 826.236 8.66238 33.5119 -5.18029 394.431 -74.6341 -162.447 -356.704 -1012.07 PRESSAVG: 2994400 753.772 89.7141 -3.25601 89.7141 277.659 -102.688 -8.07778 -114.537 -1032.35 GPRESSAVG: 2994400 763.778 89.6536 4.7835 82.0201 274.399 -112.355 -12.0026 -101.499 -1037.65 ENERGY: 2994400 6419.7546 12178.7701 4975.0123 231.6864 -113309.8085 1103.8926 4.3256 0.0000 35175.6210 -53220.7459 308.1869 -88396.3669 -53032.0070 308.3906 -12214.8137 69.5320 456238.8461 -0.3071 0.1754 SMD 2994500 -16.292 -5.63377 -25.0409 0 -0 164.642 PRESSURE: 2994500 -11078.6 149.003 336.151 149.003 -12656.5 95.3844 336.387 88.7238 -13663.9 GPRESSURE: 2994500 924.894 160.111 104.883 49.7479 -122.416 -155.266 211.591 -42.5352 -1295.63 PRESSAVG: 2994500 800.438 14.2986 69.3692 14.2986 277.715 -64.2529 69.4494 -70.1119 -1099.16 GPRESSAVG: 2994500 794.832 9.42434 65.5494 9.45678 274.345 -55.2957 57.7206 -74.4677 -1093.11 ENERGY: 2994500 6342.2205 12287.4791 5042.7904 256.5097 -113685.8150 1173.0044 4.1993 0.0000 35211.4959 -53368.1156 308.5012 -88579.6115 -53179.2538 308.5544 -12466.3566 -164.3835 456357.3086 -7.0041 -7.9778 SMD 2994600 -16.0382 -5.48029 -25.0615 0 -0 171.425 PRESSURE: 2994600 -11060.1 299.585 -107.065 299.585 -12297.9 172.282 -109.313 164.156 -13483.4 GPRESSURE: 2994600 821.902 73.3993 86.8324 237.21 -85.675 -0.129258 160.025 129.656 -1439.02 PRESSAVG: 2994600 888.123 64.0455 165.374 64.0455 326.796 10.9129 162.713 2.09159 -1109.57 GPRESSAVG: 2994600 885.463 71.8858 168.502 65.531 327.326 13.1713 168.81 -2.70975 -1111.62 ENERGY: 2994600 6380.4108 12316.2441 5025.2860 248.1415 -113508.7228 1170.9900 3.5071 0.0000 34992.8418 -53371.3015 306.5855 -88364.1434 -53185.1233 308.2515 -12280.4611 -234.2633 457637.3228 35.1172 33.7244 SMD 2994700 -15.9664 -5.56451 -24.8953 0 -0 113.352 PRESSURE: 2994700 -11151.5 415.689 126.314 415.689 -11999.8 314.067 125.994 299.36 -13103.3 GPRESSURE: 2994700 1058.31 201.705 284.618 273.754 99.6256 308.655 246.845 190.765 -1246.31 PRESSAVG: 2994700 709.729 -0.331791 162.452 -0.331791 191.827 -29.3136 160.801 -40.2014 -1050.56 GPRESSAVG: 2994700 712.21 -1.46657 170.579 8.98815 186.975 -32.0512 152.504 -26.7746 -1056.78 ENERGY: 2994700 6335.1172 12042.9871 5013.9316 243.8911 -113694.4175 1426.6792 2.8397 0.0000 35212.6403 -53416.3312 308.5113 -88628.9715 -53225.8685 307.9372 -12084.8388 -29.4578 456957.2918 -49.6676 -52.5304 SMD 2994800 -15.8834 -6.25881 -24.8053 0 -0 81.7512 PRESSURE: 2994800 -11803.4 180.362 -188.865 180.362 -12030.2 -306.2 -181.632 -328.925 -13297.5 GPRESSURE: 2994800 349.589 103.181 -191.626 84.5165 177.219 -195.322 66.7905 -165.559 -1228.4 PRESSAVG: 2994800 886.495 113.024 80.0539 113.024 294.021 -46.0324 79.7824 -61.0697 -1175.68 GPRESSAVG: 2994800 896.141 113.878 76.478 109.614 301.027 -38.4411 72.7047 -69.2392 -1175.96 ENERGY: 2994800 6377.0980 12162.5281 5049.4038 260.0611 -113621.0633 1166.4587 2.6926 0.0000 35151.0182 -53451.8029 307.9714 -88602.8211 -53266.6792 308.1801 -12377.0253 -233.8654 456678.9442 1.6102 7.0704 SMD 2994900 -15.6556 -5.93757 -24.9881 0 -0 144.894 PRESSURE: 2994900 -11056.9 -335.28 269.328 -335.28 -11455.1 128.353 278.315 113.899 -13737.1 GPRESSURE: 2994900 1073.15 8.59504 81.8118 -258.584 742.823 24.5488 259.931 -5.15717 -1426.93 PRESSAVG: 2994900 964.946 -41.7258 49.1951 -41.7258 256.375 -89.8089 60.0687 -107.463 -1132.26 GPRESSAVG: 2994900 959.211 -43.745 43.9364 -49.1585 261.397 -99.0199 72.1135 -112.297 -1128.86 ENERGY: 2994900 6293.2656 12241.1387 5016.5065 232.5954 -113641.7865 1283.5271 2.5455 0.0000 35142.6598 -53429.5479 307.8981 -88572.2076 -53243.6784 307.9302 -12083.0346 129.6795 456036.4640 29.6882 30.5836 SMD 2995000 -15.8837 -5.43281 -24.6782 0 -0 36.9 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2995000 -11439.9 -255.546 301.91 -255.546 -12256.2 134.72 313.915 129.09 -13422.5 GPRESSURE: 2995000 724.3 -69.1081 121.458 146.311 35.6151 194.115 175.695 -63.0022 -1078.4 PRESSAVG: 2995000 948.592 -37.4592 102.921 -37.4592 263.588 22.0296 111.374 11.6132 -1185.13 GPRESSAVG: 2995000 939.842 -31.0106 104.394 -43.7231 259.22 26.5654 105.063 15.5601 -1183.54 TIMING: 2995000 CPU: 39818.8, 0.0229833/step Wall: 39818.8, 0.0229833/step, 27.2224 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2995000 6336.1613 12090.0950 5015.1429 238.9763 -113556.0269 1239.8419 2.2231 0.0000 35225.8114 -53407.7751 308.6267 -88633.5864 -53221.1616 307.8419 -12372.8894 -106.1630 455509.7968 9.0176 5.1748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2995000 WRITING COORDINATES TO DCD FILE AT STEP 2995000 WRITING COORDINATES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART VELOCITIES SMD 2995100 -15.6084 -5.3007 -25.1872 0 -0 213.381 PRESSURE: 2995100 -11136.4 -322.107 -31.1057 -322.107 -11953.2 414.203 -23.9864 410.365 -13510.1 GPRESSURE: 2995100 942.652 -90.9714 -47.313 -74.2403 355.004 158.864 59.7779 314.177 -1321.02 PRESSAVG: 2995100 882.308 46.2126 93.0959 46.2126 256.499 -23.0878 103.508 -33.5488 -1140.03 GPRESSAVG: 2995100 894.787 36.0075 95.6089 67.0199 256.248 -20.5536 104.272 -34.1981 -1137.84 ENERGY: 2995100 6404.5607 12109.8198 5040.3460 242.0459 -113534.4200 1110.9812 3.4652 0.0000 35316.1572 -53307.0440 309.4182 -88623.2012 -53123.4320 308.6504 -12199.9230 -7.7887 455514.6078 -0.4068 4.3974 SMD 2995200 -15.7171 -5.426 -24.6474 0 -0 25.488 PRESSURE: 2995200 -10699.5 -98.7528 42.0433 -98.7528 -12032.5 -27.4326 53.1906 -22.6185 -12853 GPRESSURE: 2995200 1197.68 -107.331 246.614 -145.053 404.892 -134.415 227.987 -235.567 -793.787 PRESSAVG: 2995200 908.13 -47.0634 111.026 -47.0634 306.763 141.744 119.676 140.49 -1164.64 GPRESSAVG: 2995200 903.186 -40.2124 115.479 -67.2161 310.507 132.781 113.951 151.358 -1163.19 ENERGY: 2995200 6323.4489 12259.5016 5029.7376 249.2845 -113508.5463 1375.5760 3.5111 0.0000 35054.5893 -53212.8972 307.1265 -88267.4864 -53025.6203 308.7286 -11861.6771 269.5952 455206.9067 16.7524 16.8359 LDB: ============= START OF LOAD BALANCING ============== 39831.1 LDB: ============== END OF LOAD BALANCING =============== 39831.1 SMD 2995300 -15.7041 -5.93584 -24.7951 0 -0 76.4707 PRESSURE: 2995300 -11047.4 -314.445 318.832 -314.445 -12196.3 221.411 326.596 224.31 -13439.5 GPRESSURE: 2995300 970.315 -177.581 189.964 -118.335 235.484 -1.69428 263.429 61.926 -1160.38 PRESSAVG: 2995300 876.25 -54.4782 211.109 -54.4782 253.577 66.386 221.502 73.1782 -1177.67 GPRESSAVG: 2995300 861.23 -55.5881 200.425 -61.5889 254.772 75.8687 231.917 73.2781 -1172.25 ENERGY: 2995300 6487.1500 12191.0611 5077.4870 255.9410 -113481.7797 1279.1318 3.7890 0.0000 34976.9175 -53210.3024 306.4460 -88187.2199 -53031.0219 307.7896 -12227.7285 15.1402 455134.9315 -15.9471 -18.7481 LDB: ============= START OF LOAD BALANCING ============== 39833.3 LDB: TIME 39833.3 LOAD: AVG 1.51052 MAX 1.55876 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22868 LDB: TIME 39833.3 LOAD: AVG 1.51052 MAX 1.55876 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22868 LDB: ============== END OF LOAD BALANCING =============== 39833.4 SMD 2995400 -15.8129 -5.60322 -25.1209 0 -0 189.303 PRESSURE: 2995400 -11484 -161.429 130.197 -161.429 -12010.1 -168.08 137.664 -166.647 -13137.8 GPRESSURE: 2995400 663.891 29.5997 49.8596 -105.215 366.671 -3.46819 122.311 -174.456 -1028.67 PRESSAVG: 2995400 833.72 76.0339 156.074 76.0339 237.407 147.975 160.741 151.939 -962.169 GPRESSAVG: 2995400 840.833 73.634 159.398 92.3159 239.097 150.205 155.725 141.859 -967.213 ENERGY: 2995400 6486.7773 12298.6330 4986.1196 248.2791 -113168.7056 1023.5161 2.0526 0.0000 34944.4343 -53178.8935 306.1614 -88123.3278 -52997.3495 308.4243 -12210.6508 0.6312 455921.3276 36.3191 37.5725 SMD 2995500 -15.8812 -5.60789 -25.065 0 -0 169.525 PRESSURE: 2995500 -11051.2 185.789 43.6327 185.789 -11915.3 -161.029 46.9852 -166.619 -13591.3 GPRESSURE: 2995500 1027.09 120.877 -103.442 119.283 599.79 -118.526 -133.955 -34.2458 -1125.5 PRESSAVG: 2995500 905.038 15.8851 37.6851 15.8851 217.731 78.4796 42.7036 72.7788 -1151.01 GPRESSAVG: 2995500 917.695 13.3551 31.3896 17.6206 217.119 80.8497 49.6208 77.576 -1149.91 ENERGY: 2995500 6324.5364 12261.6960 5037.4594 247.9768 -113618.1984 1250.4012 2.1377 0.0000 35259.9751 -53234.0157 308.9260 -88493.9908 -53046.6934 308.1297 -12185.9208 167.1264 454707.2116 -9.4127 -5.0313 SMD 2995600 -15.9946 -5.77962 -24.9366 0 -0 124.566 PRESSURE: 2995600 -11224.7 123.103 210.427 123.103 -12286.4 -139.356 214.874 -140.446 -12942.3 GPRESSURE: 2995600 937.599 28.7408 221.206 -23.0497 307.492 -238.236 105.219 -228.443 -910.321 PRESSAVG: 2995600 842.035 8.43644 19.2066 8.43644 334.45 50.2747 20.3241 45.1827 -1227.05 GPRESSAVG: 2995600 841.036 12.5385 21.4286 21.7919 332.068 44.2729 18.7522 45.007 -1233.39 ENERGY: 2995600 6433.4264 12308.4300 5006.8573 223.2349 -113505.6577 1212.7013 2.8240 0.0000 35108.9468 -53209.2370 307.6028 -88318.1838 -53029.2800 308.5285 -12151.1564 111.5899 455598.9964 -16.8536 -20.0959 SMD 2995700 -15.4747 -5.67316 -25.0765 0 -0 172.825 PRESSURE: 2995700 -11511.7 135.169 218.673 135.169 -12047.2 525.163 218.409 526.543 -13561.6 GPRESSURE: 2995700 730.824 -81.7587 161.64 -79.7283 254.175 364.249 266.325 410.969 -1480.43 PRESSAVG: 2995700 820.471 31.1551 180.481 31.1551 348.831 33.7043 181.728 35.0289 -1083.71 GPRESSAVG: 2995700 820.986 27.5978 176.328 19.4876 348.433 34.7257 191.811 36.7554 -1079.01 ENERGY: 2995700 6386.1979 12216.4257 5072.4316 246.5398 -113757.9470 1362.9247 2.9520 0.0000 35200.4589 -53270.0164 308.4045 -88470.4753 -53084.3276 309.2236 -12373.5051 -165.1434 454402.0345 28.5310 30.1351 SMD 2995800 -16.2046 -5.52409 -24.6122 0 -0 11.1968 PRESSURE: 2995800 -11404.1 10.6133 187.6 10.6133 -12829.7 91.2564 187.649 94.068 -13261.7 GPRESSURE: 2995800 960.332 -6.39046 98.6225 46.9399 -149.105 36.0445 44.6124 -31.8025 -1147.33 PRESSAVG: 2995800 865.963 68.9132 107.245 68.9132 380.686 30.3943 105.949 32.8814 -1199.53 GPRESSAVG: 2995800 864.308 59.9105 111.8 67.7033 380.557 36.0031 101.017 31.8368 -1204.9 ENERGY: 2995800 6415.1666 12246.9338 5054.7556 238.9621 -113702.6308 1200.9409 2.7169 0.0000 35185.0837 -53358.0712 308.2698 -88543.1549 -53174.5788 309.1247 -12498.4898 -112.0345 454709.5579 15.7050 13.3200 SMD 2995900 -16.2402 -4.90396 -24.8624 0 -0 97.7654 PRESSURE: 2995900 -11850.6 183.462 -161.559 183.462 -11663.8 380.566 -163.697 385.371 -13419.6 GPRESSURE: 2995900 647.063 57.2601 102.23 5.25461 830.445 280.072 91.2599 320.409 -1010.5 PRESSAVG: 2995900 836.403 79.7639 117.808 79.7639 362.56 36.3176 118.859 41.2912 -1209.26 GPRESSAVG: 2995900 833.141 92.9445 119.861 79.0261 363.401 26.6622 120.037 37.8177 -1202.01 ENERGY: 2995900 6370.6590 12177.2336 5044.8230 258.0728 -113604.1422 1115.7458 1.2982 0.0000 35287.9082 -53348.4016 309.1707 -88636.3097 -53157.8131 308.6161 -12311.3302 155.6699 454534.1070 -3.4305 -1.8242 SMD 2996000 -16.2336 -4.57744 -25.202 0 -0 215.388 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2996000 -11428.8 -108.293 -279.553 -108.293 -11825.8 396.333 -285.613 399.637 -13577.4 GPRESSURE: 2996000 654.238 -69.178 -242.932 -12.1365 690.076 233.393 -93.9313 280.321 -1276.04 PRESSAVG: 2996000 787.692 4.62161 67.0384 4.62161 415.487 -11.1825 58.8797 -10.4284 -1224.07 GPRESSAVG: 2996000 781.766 -3.22027 63.7823 8.45745 408.575 -10.3671 59.996 -10.931 -1223.6 TIMING: 2996000 CPU: 39841.8, 0.0230082/step Wall: 39841.8, 0.0230082/step, 27.2455 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2996000 6388.7951 12248.2073 5060.8848 234.7279 -113355.7790 1161.3227 0.7022 0.0000 35050.4562 -53210.6829 307.0903 -88261.1391 -53017.6759 308.5042 -12277.3308 22.7574 454995.2932 -6.9627 -11.0862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2996000 WRITING COORDINATES TO DCD FILE AT STEP 2996000 WRITING COORDINATES TO RESTART FILE AT STEP 2996000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2996000 FINISHED WRITING RESTART VELOCITIES SMD 2996100 -16.4034 -5.11866 -24.7326 0 -0 51.9605 PRESSURE: 2996100 -10883.8 156.79 252.527 156.79 -11763.4 -0.76422 248.623 0.279344 -13742 GPRESSURE: 2996100 1129.34 58.8509 294.608 290.641 689.584 -257.75 184.92 -63.3776 -1446.69 PRESSAVG: 2996100 915.162 -29.1629 62.7397 -29.1629 330.138 20.2376 60.1198 23.4637 -1199.18 GPRESSAVG: 2996100 917.423 -24.4294 65.3209 -32.5708 329.914 21.4153 55.854 24.7498 -1214.01 ENERGY: 2996100 6485.3329 12345.5688 5062.5376 224.3938 -113669.1047 1360.0296 1.6785 0.0000 35037.4216 -53152.1419 306.9761 -88189.5635 -52977.1648 309.2224 -12129.7609 124.0794 455773.5429 15.3737 11.1097 SMD 2996200 -15.8219 -5.30831 -24.5751 0 0 -3.07901 PRESSURE: 2996200 -11301.8 -138.453 -7.8836 -138.453 -12175.6 326.492 -10.0097 321.19 -13759.5 GPRESSURE: 2996200 713.097 -203.111 -42.6579 -13.1727 370.767 63.1472 -90.8709 -13.7628 -1453.75 PRESSAVG: 2996200 778.889 20.0164 38.9597 20.0164 431.649 -87.5842 36.5542 -86.1788 -1227.78 GPRESSAVG: 2996200 774.762 19.7826 38.2974 9.42862 426.391 -82.9535 27.9898 -93.1767 -1216.18 ENERGY: 2996200 6403.4183 12282.8807 5042.3385 252.5652 -113621.1824 1354.2230 1.1236 0.0000 35138.8719 -53145.7612 307.8649 -88284.6331 -52963.6993 309.1052 -12412.3265 -123.2946 455340.2185 -5.7461 -5.0077 SMD 2996300 -15.8794 -5.42885 -24.6477 0 -0 21.775 PRESSURE: 2996300 -11821.6 -35.9017 1.3507 -35.9017 -12181.3 162.422 2.04277 162.218 -13424.8 GPRESSURE: 2996300 47.5542 -150.492 -46.741 -170.455 -179.83 -127.636 46.8017 -77.5125 -1680.08 PRESSAVG: 2996300 750.827 -47.5643 -21.6922 -47.5643 350.079 56.5206 -22.2481 53.1408 -1155.92 GPRESSAVG: 2996300 751.729 -46.204 -21.5732 -36.4637 351.379 54.7787 -19.0869 56.618 -1154.7 ENERGY: 2996300 6393.1264 12315.0289 5041.2223 242.8022 -113111.9634 903.9631 1.3320 0.0000 35111.9808 -53102.5077 307.6293 -88214.4885 -52918.0728 308.8234 -12475.9034 -604.1178 456776.8989 -18.3379 -17.1973 SMD 2996400 -16.3091 -5.38118 -24.5202 0 0 -22.8646 PRESSURE: 2996400 -10579.5 -328.681 -53.3641 -328.681 -11582.8 402.322 -55.3493 399.923 -13408 GPRESSURE: 2996400 1206.98 -164.543 -77.0696 -30.8013 291.472 253.935 -77.8661 230.26 -1387.76 PRESSAVG: 2996400 820.369 -67.6122 72.7332 -67.6122 232.881 13.517 72.1567 12.0964 -1067.78 GPRESSAVG: 2996400 825.953 -64.9148 71.8412 -60.5847 232.698 17.0344 67.9967 21.8778 -1070.35 ENERGY: 2996400 6415.6307 12287.3703 5017.1625 243.1175 -113624.2575 1431.5992 1.5823 0.0000 35016.5093 -53211.2856 306.7929 -88227.7949 -53027.9671 308.4329 -11856.7491 36.8952 454858.9551 -4.8436 -3.9007 SMD 2996500 -16.1583 -4.91589 -24.8642 0 -0 96.2974 PRESSURE: 2996500 -11702.2 -74.519 14.2003 -74.519 -11726.1 -192.385 6.40326 -190.983 -12793.8 GPRESSURE: 2996500 700.089 190.862 -62.0262 207.711 368.027 -143.735 76.6717 -281.56 -870.866 PRESSAVG: 2996500 848.827 -5.39288 35.7162 -5.39288 187.077 96.2809 32.2071 93.7999 -1138.88 GPRESSAVG: 2996500 852.457 -11.6946 33.6957 -5.605 194.254 92.134 40.5988 97.7413 -1135.33 ENERGY: 2996500 6411.1830 12268.7895 5018.7944 265.8383 -113629.1127 1211.2212 1.1902 0.0000 35289.1044 -53162.9916 309.1812 -88452.0961 -52980.3009 309.4765 -12074.0417 65.7500 454948.8955 -34.3250 -29.5403 SMD 2996600 -15.9545 -4.64592 -24.9012 0 -0 108.797 PRESSURE: 2996600 -12081.6 146.761 22.4105 146.761 -11825.2 -407.626 19.6345 -408.329 -13412.1 GPRESSURE: 2996600 621.093 179.784 -235.628 151.282 359.814 -255.942 -106.634 -268.879 -1202.73 PRESSAVG: 2996600 720.289 12.5046 -24.5688 12.5046 347.844 -36.0048 -29.8689 -35.6172 -1074.71 GPRESSAVG: 2996600 725.192 5.47294 -27.6859 1.73253 352.302 -30.6591 -39.0314 -45.0567 -1075.27 ENERGY: 2996600 6402.9942 12196.2202 5029.3329 260.6629 -113691.7373 1259.1942 0.4943 0.0000 35340.6761 -53202.1626 309.6330 -88542.8387 -53013.5337 308.8062 -12439.6402 -73.9403 454464.1326 -2.1913 0.7408 SMD 2996700 -15.6213 -5.37677 -24.378 0 0 -73.2911 PRESSURE: 2996700 -11826.1 297.749 225.8 297.749 -11809.5 -261.264 225.634 -254.468 -13494.1 GPRESSURE: 2996700 816.504 177.017 46.1601 109.808 448.985 -403.927 98.9753 20.1847 -1167.67 PRESSAVG: 2996700 852.612 16.4744 89.3369 16.4744 394.173 -34.1553 86.802 -32.9474 -1169.38 GPRESSAVG: 2996700 839.551 18.4449 92.4131 21.712 394.616 -35.7919 93.5815 -38.5374 -1172.34 ENERGY: 2996700 6296.4386 12218.4650 5055.1870 240.9957 -113500.0993 1375.8028 1.2199 0.0000 35060.1292 -53251.8610 307.1750 -88311.9902 -53061.8976 308.3778 -12376.5940 32.6055 455189.9503 25.8019 20.6097 SMD 2996800 -15.6394 -5.74277 -24.4223 0 0 -58.2592 PRESSURE: 2996800 -12544.7 287.478 334.616 287.478 -12127.3 -252.323 329.311 -246.451 -13532.7 GPRESSURE: 2996800 193.211 119.148 64.353 103.624 137.161 -156.95 407.55 -99.3337 -1270.91 PRESSAVG: 2996800 746.735 4.37186 77.0931 4.37186 242.632 72.557 70.2413 77.3334 -1107.63 GPRESSAVG: 2996800 755.607 13.861 72.617 7.86267 242.633 84.4584 63.2643 69.0053 -1112.39 ENERGY: 2996800 6438.8438 12108.6533 5040.2166 249.0311 -113394.1688 1075.2955 1.0145 0.0000 35165.7102 -53315.4038 308.1001 -88481.1140 -53126.1769 308.2296 -12734.8943 -313.5123 455615.3501 -39.4224 -38.0508 SMD 2996900 -15.7228 -5.50786 -24.2079 0 0 -133.086 PRESSURE: 2996900 -11284 -93.0329 370.768 -93.0329 -11088 182.554 371.01 186.445 -12565.3 GPRESSURE: 2996900 873.842 12.5548 249.875 -11.3688 831.499 174.827 114.864 75.3051 -466.92 PRESSAVG: 2996900 637.553 -58.5386 99.543 -58.5386 396.634 67.2045 96.1379 70.9647 -1112.32 GPRESSAVG: 2996900 637.628 -51.8916 103.608 -65.9625 390.619 65.6193 100.455 87.8823 -1113.95 ENERGY: 2996900 6380.8541 12242.5231 5102.8611 256.2914 -113726.1241 1318.3425 1.3314 0.0000 35136.0390 -53287.8817 307.8401 -88423.9206 -53099.2016 308.6022 -11645.7688 412.8073 454936.6172 -26.0449 -28.5691 SMD 2997000 -15.8513 -5.4624 -24.4647 0 0 -44.2358 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2997000 -12218.2 -191.385 525.242 -191.385 -12237.3 -43.3309 524.424 -39.3357 -13177.7 GPRESSURE: 2997000 -1.02863 74.6709 405.831 -76.6212 228.796 10.487 352.05 38.5141 -1116.54 PRESSAVG: 2997000 815.882 -24.3616 114.283 -24.3616 246.937 54.7195 113.803 58.5828 -1065.14 GPRESSAVG: 2997000 811.477 -25.5336 121.274 -7.83083 252.083 34.9472 110.475 56.9279 -1064.83 TIMING: 2997000 CPU: 39864.7, 0.0228829/step Wall: 39864.7, 0.0228829/step, 27.0909 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2997000 6427.9325 12224.2483 5025.3308 243.0046 -113612.0197 1215.1601 1.5695 0.0000 35217.8439 -53256.9299 308.5568 -88474.7739 -53071.0701 309.2650 -12544.4415 -296.2570 454668.4785 -0.7732 -0.4243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2997000 WRITING COORDINATES TO DCD FILE AT STEP 2997000 WRITING COORDINATES TO RESTART FILE AT STEP 2997000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2997000 FINISHED WRITING RESTART VELOCITIES SMD 2997100 -15.6355 -5.47026 -24.6563 0 -0 21.992 PRESSURE: 2997100 -11719.3 -349.704 178.095 -349.704 -11734.9 -107.745 178.451 -96.6906 -12897.8 GPRESSURE: 2997100 614.966 -86.3989 117.438 -133.065 480.072 -91.5854 93.4814 -114.698 -829.795 PRESSAVG: 2997100 663.607 89.597 27.0017 89.597 333.908 29.8607 26.2498 36.645 -1004.73 GPRESSAVG: 2997100 669.803 83.4837 24.5887 86.7644 337.569 33.3464 31.4214 30.7796 -1006.8 ENERGY: 2997100 6291.1037 12327.9883 5018.3502 243.6722 -113420.0850 1184.0411 2.1443 0.0000 35151.9460 -53200.8392 307.9795 -88352.7852 -53016.3783 308.2788 -12117.3216 88.4143 455309.6943 -2.4043 0.1914 SMD 2997200 -16.0823 -5.39001 -24.556 0 0 -13.2156 PRESSURE: 2997200 -11470.1 -214.444 -182.77 -214.444 -11764.6 -324.671 -191.641 -313.163 -12562.6 GPRESSURE: 2997200 826.578 20.4655 56.7697 -89.0396 512.262 -104.747 190.127 -218.413 -597.228 PRESSAVG: 2997200 595.798 -11.972 -19.7877 -11.972 369.228 -57.8726 -23.1001 -47.2491 -1054.12 GPRESSAVG: 2997200 591.511 -9.36921 -12.6633 -18.9137 358.874 -54.324 -18.9473 -46.0279 -1046.7 ENERGY: 2997200 6358.4562 12182.2395 5014.5459 231.9505 -113501.7007 1337.1002 2.3785 0.0000 35176.7272 -53198.3027 308.1966 -88375.0299 -53016.9068 308.2991 -11932.4195 247.2041 455147.0474 -29.6966 -32.1040 SMD 2997300 -16.4461 -5.33768 -24.4623 0 0 -46.0915 PRESSURE: 2997300 -11539 -125.512 444.335 -125.512 -11914.8 74.5012 436.113 80.0984 -13267.1 GPRESSURE: 2997300 877.526 -68.5009 335.233 -41.0669 682.911 39.4576 379.267 -130.41 -916.293 PRESSAVG: 2997300 761.322 -54.5336 41.8824 -54.5336 357.902 10.6432 31.2138 16.2353 -1077.01 GPRESSAVG: 2997300 754.765 -56.2474 39.3398 -54.7553 361.702 9.29208 24.0359 19.2379 -1080.55 ENERGY: 2997300 6397.0386 12338.2500 5064.5755 262.2989 -113874.2567 1488.6342 2.6455 0.0000 35071.4730 -53249.3411 307.2744 -88320.8142 -53074.1788 308.9553 -12240.3096 214.7147 455031.3963 14.0705 11.9711 SMD 2997400 -16.2266 -5.42055 -24.5501 0 0 -15.9289 PRESSURE: 2997400 -11306.8 36.8393 -23.6762 36.8393 -11885.3 -15.8145 -30.5123 -13.6802 -13489.9 GPRESSURE: 2997400 932.986 207.749 58.947 18.6281 609.443 -1.93493 -152.261 -226.623 -1345.88 PRESSAVG: 2997400 742.768 5.86218 171.294 5.86218 460.338 -63.6405 166.118 -56.9306 -1158.94 GPRESSAVG: 2997400 750.826 2.63434 170.782 1.54308 461.264 -61.7356 158.196 -55.5661 -1160.56 ENERGY: 2997400 6351.1102 12225.8546 4997.4056 246.2469 -113512.9107 1222.8909 2.8840 0.0000 35196.3690 -53270.1494 308.3687 -88466.5184 -53084.2350 308.5153 -12227.3315 65.5174 455095.6891 14.7203 17.1780 SMD 2997500 -15.9545 -5.582 -24.4811 0 0 -40.2463 PRESSURE: 2997500 -11228.2 25.6 49.7094 25.6 -12090.2 81.9201 37.3414 87.4387 -13203.4 GPRESSURE: 2997500 775.955 58.8648 -26.6057 -6.29127 408.163 75.4372 129.752 95.0267 -1269.47 PRESSAVG: 2997500 727.628 121.736 35.1955 121.736 425.923 3.63803 24.7109 10.0523 -1118.27 GPRESSAVG: 2997500 722.157 120.77 27.1556 119.104 421.678 4.0951 28.8157 16.3849 -1114.34 ENERGY: 2997500 6300.2168 12164.2488 5022.9038 247.2064 -113610.3680 1234.3110 3.1632 0.0000 35318.6311 -53319.6868 309.4399 -88638.3180 -53131.6854 308.8266 -12173.9280 -28.4498 454659.2612 11.7604 9.8310 SMD 2997600 -15.5002 -6.02539 -24.7552 0 -0 54.6245 PRESSURE: 2997600 -11156 56.8569 -23.3217 56.8569 -11945.3 -6.06126 -28.4301 3.17781 -13001.5 GPRESSURE: 2997600 950.055 46.5067 19.5326 -120.41 545.384 188.771 -25.6972 -78.0294 -795.968 PRESSAVG: 2997600 674.303 -39.8526 56.8337 -39.8526 361.933 -52.104 48.22 -43.1063 -1080.35 GPRESSAVG: 2997600 678.11 -46.0905 61.6373 -44.8045 370.367 -50.5181 61.294 -50.1238 -1088.32 ENERGY: 2997600 6421.0771 12299.0957 4999.7379 239.7165 -113705.5233 1291.7402 2.7900 0.0000 35166.8159 -53284.5500 308.1098 -88451.3658 -53102.6647 308.5041 -12034.2610 233.1570 454235.3375 -14.7037 -13.2814 SMD 2997700 -15.4036 -5.92376 -24.6058 0 -0 2.36831 PRESSURE: 2997700 -11373.6 301.487 169.937 301.487 -12040.9 524.802 164.187 528.862 -13538.6 GPRESSURE: 2997700 895.683 233.643 229.822 299.207 344.221 297.215 103.677 236.004 -1365.87 PRESSAVG: 2997700 708.104 -12.3558 65.1739 -12.3558 402.705 -52.9348 59.9448 -44.9368 -1146.06 GPRESSAVG: 2997700 718.664 -3.82523 66.4974 -7.94131 395.121 -55.0924 53.006 -46.1671 -1137.6 ENERGY: 2997700 6332.2876 12223.9982 4987.7363 253.8549 -113396.4965 1034.8413 1.9218 0.0000 35272.1571 -53289.6992 309.0327 -88561.8562 -53096.9729 308.5288 -12317.6976 -41.9887 454921.0665 -11.7504 -7.9394 SMD 2997800 -15.7993 -5.76616 -24.9581 0 -0 124.419 PRESSURE: 2997800 -11488.7 47.9256 -108.349 47.9256 -12163.7 273.006 -116.872 276.829 -13586.9 GPRESSURE: 2997800 684.331 97.4281 87.0663 95.8002 61.852 226.38 66.1603 243.639 -1531.3 PRESSAVG: 2997800 790.723 91.8425 135.684 91.8425 331.838 -29.8301 129.454 -26.9972 -1148.62 GPRESSAVG: 2997800 783.947 83.9328 141.449 102.008 337.081 -28.7828 123.335 -34.5122 -1151.67 ENERGY: 2997800 6403.6532 12299.7855 4996.5107 252.6429 -113237.9676 979.7735 2.2465 0.0000 35056.0699 -53247.2854 307.1395 -88303.3553 -53069.1675 308.3778 -12413.0795 -261.7062 456200.6997 -8.6855 -10.2127 SMD 2997900 -15.8575 -5.80385 -24.5868 0 0 -4.94417 PRESSURE: 2997900 -12020.5 219.79 315.44 219.79 -12016.1 153.727 319.017 155.534 -13984.5 GPRESSURE: 2997900 534.167 47.5959 218.384 -48.2523 213.608 388.501 192.695 280.188 -1522.54 PRESSAVG: 2997900 811.354 87.1688 27.4045 87.1688 463.228 42.0906 23.5992 46.0211 -1158.95 GPRESSAVG: 2997900 811.344 91.7643 21.5943 82.6217 460.742 37.3914 24.648 51.5137 -1158.5 ENERGY: 2997900 6333.2977 12156.3282 5032.4837 241.8497 -113487.6612 1135.7738 1.1411 0.0000 35334.7532 -53252.0336 309.5811 -88586.7869 -53058.3594 308.6339 -12673.7126 -258.2540 455931.4459 38.5427 37.8628 SMD 2998000 -15.5307 -6.02793 -24.5741 0 0 -9.69581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2998000 -11599.9 10.5711 228.064 10.5711 -11714.7 -76.2813 229.145 -66.8602 -13392.6 GPRESSURE: 2998000 532.365 153.259 -82.4434 79.5496 337.163 -16.243 150.992 -198.087 -1502.1 PRESSAVG: 2998000 704.558 26.2549 54.7718 26.2549 420.913 45.7754 58.7466 49.1486 -1134.39 GPRESSAVG: 2998000 705.954 25.8729 52.6657 29.2808 413.079 43.9805 57.2481 45.2805 -1129.69 TIMING: 2998000 CPU: 39887.7, 0.0229764/step Wall: 39887.7, 0.0229764/step, 27.1951 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2998000 6369.3052 12286.2069 5028.0708 246.0338 -113663.9192 1222.8385 0.5066 0.0000 35189.5167 -53321.4408 308.3087 -88510.9574 -53129.1897 308.7595 -12235.7433 -210.8565 454187.8697 -2.9734 -3.5519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2998000 WRITING COORDINATES TO DCD FILE AT STEP 2998000 WRITING COORDINATES TO RESTART FILE AT STEP 2998000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2998000 FINISHED WRITING RESTART VELOCITIES SMD 2998100 -15.756 -5.77658 -24.1856 0 0 -144.99 PRESSURE: 2998100 -11248.2 146.451 612.89 146.451 -10713.8 -184.674 607.578 -182.137 -12505.5 GPRESSURE: 2998100 1146.98 136.938 581.47 221.61 1275.61 -37.9836 334.632 -153.38 -583.97 PRESSAVG: 2998100 643.787 34.4366 185.103 34.4366 496.588 25.6205 182.488 29.4455 -1086.61 GPRESSAVG: 2998100 642.888 29.788 190.092 37.5727 487.06 30.5517 181.188 30.8228 -1085.09 ENERGY: 2998100 6462.9423 12087.8599 4996.8205 249.6408 -113511.7649 1306.1609 1.1235 0.0000 35130.8748 -53276.3421 307.7949 -88407.2169 -53092.9830 308.9742 -11489.1777 612.8759 454427.7979 17.9215 14.9512 SMD 2998200 -15.9886 -4.95358 -24.7145 0 -0 38.386 PRESSURE: 2998200 -11815.1 -163.402 410.953 -163.402 -11840.5 -133.497 406.678 -131.751 -13614.2 GPRESSURE: 2998200 692.903 -224.963 89.2655 -30.6929 495.202 23.1944 78.3068 -127.411 -1381.25 PRESSAVG: 2998200 663.503 24.2605 188.045 24.2605 398.026 -56.8738 181.879 -52.528 -1045.8 GPRESSAVG: 2998200 665.841 28.6484 181.179 19.7737 411.442 -56.7649 181.661 -49.5953 -1049.66 ENERGY: 2998200 6442.8330 12285.3912 4952.5879 248.7846 -113533.6932 1400.6025 1.5530 0.0000 34886.8023 -53315.1386 305.6565 -88201.9409 -53140.9337 308.1373 -12423.2871 -64.3812 456201.8955 5.2424 9.2068 SMD 2998300 -16.3034 -4.81528 -24.6718 0 -0 23.1933 PRESSURE: 2998300 -11164.1 257.098 158.658 257.098 -11659.3 -215.555 156.583 -225.748 -13271.1 GPRESSURE: 2998300 1093.83 336.142 -41.927 314.02 446.33 -169.729 187.603 -249.892 -1297.35 PRESSAVG: 2998300 661.767 -34.3056 15.4504 -34.3056 384.484 -71.5425 13.2533 -76.2538 -1047.71 GPRESSAVG: 2998300 662.865 -34.0525 27.5279 -31.2401 387.855 -71.0494 15.4087 -74.246 -1049.98 ENERGY: 2998300 6316.1621 12258.8261 5014.1673 241.4013 -113539.4825 1257.0345 1.2901 0.0000 35115.7801 -53334.8210 307.6626 -88450.6011 -53145.9434 308.4940 -12031.5028 80.9366 456248.9361 -0.4877 0.2464 SMD 2998400 -16.2422 -4.67157 -24.2596 0 0 -120.343 PRESSURE: 2998400 -12146.9 84.8389 -114.635 84.8389 -12146.7 -29.5825 -105.488 -30.1834 -13215.4 GPRESSURE: 2998400 771.987 281.693 -5.76809 263.584 374.932 -141.955 -278.485 -31.4429 -1198.86 PRESSAVG: 2998400 672.539 108.644 97.3762 108.644 408.018 -48.9594 102.105 -56.4758 -1055.98 GPRESSAVG: 2998400 677.054 108.685 89.174 109.338 400.77 -48.1456 97.3304 -54.3472 -1055.57 ENERGY: 2998400 6347.2735 12103.3753 5058.7166 237.6593 -113335.7439 1178.9971 2.0535 0.0000 35035.7257 -53371.9429 306.9612 -88407.6685 -53185.8284 308.3658 -12503.0233 -17.3140 456334.0293 8.1937 7.4190 SMD 2998500 -16.1726 -4.7618 -24.5182 0 0 -30.8382 PRESSURE: 2998500 -12022.4 -146.91 -124.888 -146.91 -12436.6 193.262 -126.292 200.572 -13114.6 GPRESSURE: 2998500 458.915 52.9199 40.3934 58.4651 -1.79076 14.9409 85.5281 3.50472 -1197.05 PRESSAVG: 2998500 712.607 9.47915 128.295 9.47915 283.548 17.5506 133.81 18.4559 -989.079 GPRESSAVG: 2998500 713.873 20.076 122.391 7.71254 282.585 14.9399 145.551 16.7199 -986.181 ENERGY: 2998500 6373.2211 12137.7462 5004.1986 231.1578 -113694.7691 1305.3194 2.2268 0.0000 35338.8066 -53302.0927 309.6166 -88640.8993 -53117.3144 307.8789 -12524.5533 -246.6409 455843.2648 2.3588 3.4253 SMD 2998600 -15.9893 -4.6537 -24.573 0 0 -12.1456 PRESSURE: 2998600 -11134.2 -234.391 248.513 -234.391 -11791.4 242.005 242.331 246.595 -13066.5 GPRESSURE: 2998600 1050.38 201.722 255.625 -88.9806 702.119 152.832 216.309 345.461 -1061.93 PRESSAVG: 2998600 699.166 -3.7444 86.778 -3.7444 249.594 39.2255 80.6791 46.7733 -913.724 GPRESSAVG: 2998600 691.134 -8.2251 89.7548 -9.35068 252.073 38.0906 82.5733 47.2071 -910.034 ENERGY: 2998600 6321.2136 12247.6282 4992.8380 256.9957 -113518.1760 1314.3750 2.1260 0.0000 35092.4324 -53290.5670 307.4581 -88382.9994 -53112.3238 309.1809 -11997.3583 230.1914 455448.8465 11.6788 11.0574 SMD 2998700 -15.722 -4.71302 -24.8999 0 -0 101.068 PRESSURE: 2998700 -11909.8 -6.47307 37.3123 -6.47307 -12478.1 212.902 33.2588 211.148 -13177.6 GPRESSURE: 2998700 491.159 255.355 145.862 110.69 -4.29838 114.566 154.722 190.875 -1246.15 PRESSAVG: 2998700 709.965 21.978 42.2609 21.978 251.255 -26.4782 37.7352 -23.257 -1037.17 GPRESSAVG: 2998700 710.78 12.3077 37.1107 31.2154 248.77 -27.2235 30.5501 -24.8603 -1045.5 ENERGY: 2998700 6360.9758 12303.1077 5049.2578 267.9017 -113442.9184 1131.9591 1.7760 0.0000 35120.7086 -53207.2316 307.7058 -88327.9402 -53022.8305 308.3408 -12521.8437 -253.0954 456190.3599 -25.3153 -28.6515 SMD 2998800 -15.6961 -5.09755 -24.3745 0 0 -81.8111 PRESSURE: 2998800 -10957.8 -197.056 -6.7744 -197.056 -11544.3 -27.8951 -10.2081 -41.798 -12900.4 GPRESSURE: 2998800 962.028 -15.9634 -63.7345 -115.368 621.801 40.8399 156.557 36.306 -1042.54 PRESSAVG: 2998800 874.639 9.22998 130.188 9.22998 265.568 44.6529 125.841 35.4316 -1049.36 GPRESSAVG: 2998800 872.282 18.1502 139.402 1.44926 262.464 39.2407 115.794 34.8463 -1041.39 ENERGY: 2998800 6328.0675 12265.0690 5041.1897 268.2516 -113545.7884 1274.5190 1.1121 0.0000 35059.7896 -53307.7898 307.1721 -88367.5794 -53122.5084 308.4873 -11800.8191 180.4310 456254.6299 30.2807 31.1178 SMD 2998900 -15.7494 -5.1659 -24.5223 0 0 -30.798 PRESSURE: 2998900 -11247.1 153.057 44.4213 153.057 -11913.2 -236.642 34.7093 -259.237 -13009 GPRESSURE: 2998900 729.097 126.515 81.2264 314.641 517.718 -178.11 218.152 30.2984 -1173.65 PRESSAVG: 2998900 870.029 104.179 109.564 104.179 215.613 -14.4453 104.823 -35.4203 -1078.21 GPRESSAVG: 2998900 863.491 102.29 121.762 108.863 231.277 -10.0249 107.612 -34.3412 -1084.13 ENERGY: 2998900 6319.5605 12182.2447 4990.9658 274.4808 -113488.6944 1293.0003 1.5971 0.0000 35050.5539 -53376.2913 307.0912 -88426.8452 -53190.6554 307.9735 -12056.4163 24.3879 456019.8817 2.4779 3.5460 SMD 2999000 -15.5399 -4.73911 -24.4744 0 0 -47.8153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2999000 -11560.1 88.7335 74.5964 88.7335 -12428.3 89.7784 68.1955 69.7945 -13738.7 GPRESSURE: 2999000 735.997 102.548 -1.46677 172.001 219.779 182.744 -43.3468 181.454 -1370.98 PRESSAVG: 2999000 860.888 137.32 87.3188 137.32 233.102 -45.2855 78.6414 -67.086 -1047.36 GPRESSAVG: 2999000 866.907 152.114 77.7926 123.532 230.793 -44.6833 80.4137 -65.5163 -1041.4 TIMING: 2999000 CPU: 39910.7, 0.0229688/step Wall: 39910.7, 0.0229688/step, 27.1797 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2999000 6343.5909 12062.9154 4975.2793 231.4162 -113434.3597 1230.0161 1.5506 0.0000 35222.3173 -53367.2739 308.5960 -88589.5912 -53182.3577 308.0231 -12575.6790 -138.4028 456348.0764 15.5428 18.7665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2999000 WRITING COORDINATES TO DCD FILE AT STEP 2999000 WRITING COORDINATES TO RESTART FILE AT STEP 2999000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2999000 FINISHED WRITING RESTART VELOCITIES SMD 2999100 -15.445 -4.59544 -24.6924 0 -0 27.5677 PRESSURE: 2999100 -11745.2 -115.747 120.372 -115.747 -12194.8 -23.0603 112.737 -40.583 -13094.1 GPRESSURE: 2999100 726.607 -133.995 2.96344 17.072 109.74 19.6639 124.795 59.3807 -915.739 PRESSAVG: 2999100 867.851 52.6667 39.5758 52.6667 78.0656 89.7928 33.1749 71.8527 -937.198 GPRESSAVG: 2999100 868.272 37.6756 37.9828 66.4705 71.7639 96.7109 45.0632 64.9156 -940.254 ENERGY: 2999100 6226.8770 12283.8583 5025.6740 254.9148 -113294.5446 970.7629 3.3848 0.0000 35131.1111 -53397.9617 307.7969 -88529.0729 -53212.7722 307.9127 -12344.6565 -26.4641 455431.8032 2.9061 -0.0726 SMD 2999200 -15.4279 -4.55256 -24.5222 0 0 -31.8785 PRESSURE: 2999200 -11447.1 78.5456 -102.091 78.5456 -12428.4 -9.9999 -103.479 -22.5939 -13140.5 GPRESSURE: 2999200 644.724 60.7635 29.9093 -25.3334 204.322 61.4642 21.9868 121.129 -939.469 PRESSAVG: 2999200 847.424 2.45469 58.0833 2.45469 284.076 -38.5554 54.7539 -52.1102 -1060.97 GPRESSAVG: 2999200 846.282 -0.354583 47.3188 -2.13166 279.455 -45.6641 49.0122 -44.6741 -1057.28 ENERGY: 2999200 6389.2817 12152.8776 5036.3519 251.8267 -113613.5989 1224.6579 1.8702 0.0000 35239.1697 -53317.5633 308.7437 -88556.7330 -53133.2131 308.3146 -12338.6782 -30.1413 455495.7336 23.5088 22.8185 LDB: ============= START OF LOAD BALANCING ============== 39922.9 LDB: ============== END OF LOAD BALANCING =============== 39922.9 SMD 2999300 -15.7023 -4.47033 -24.6135 0 0 -0.530164 PRESSURE: 2999300 -11244.4 81.0679 -147.934 81.0679 -12745.1 -137.757 -160.478 -150.567 -13209 GPRESSURE: 2999300 475.45 -2.59499 -84.8896 99.9734 -286.948 -54.2697 -103.246 -163.19 -1085.74 PRESSAVG: 2999300 785.903 32.5379 35.5844 32.5379 190.393 -33.2823 30.8066 -43.8153 -972.003 GPRESSAVG: 2999300 782.761 33.8558 37.9154 33.4755 192.527 -41.2283 30.7038 -42.5193 -974.396 ENERGY: 2999300 6399.0187 12202.0187 5090.5803 236.1733 -113449.8269 970.9557 2.1315 0.0000 35225.7125 -53323.2362 308.6258 -88548.9487 -53139.2319 307.5147 -12399.5125 -299.0781 456523.6917 1.4307 0.2975 LDB: ============= START OF LOAD BALANCING ============== 39925.2 LDB: TIME 39925.2 LOAD: AVG 1.50833 MAX 1.54477 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22344 LDB: TIME 39925.2 LOAD: AVG 1.50833 MAX 1.54477 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22344 LDB: ============== END OF LOAD BALANCING =============== 39925.2 SMD 2999400 -15.8056 -4.78439 -24.5725 0 0 -15.1061 PRESSURE: 2999400 -11474.6 123.395 -45.1024 123.395 -12107.2 -164.477 -56.1528 -174.811 -13128.9 GPRESSURE: 2999400 551.122 39.8552 81.9993 70.2141 4.81872 17.366 178.589 10.8226 -1342.19 PRESSAVG: 2999400 738.953 -25.0602 108.549 -25.0602 200.553 20.4884 94.4064 9.38057 -971.808 GPRESSAVG: 2999400 739.239 -23.6741 128.392 -18.2876 208.731 31.5135 90.6777 -4.75143 -987.662 ENERGY: 2999400 6326.6670 12300.0124 5024.2502 248.7510 -113056.4705 998.4086 2.1951 0.0000 34819.8930 -53336.2932 305.0702 -88156.1862 -53151.0334 308.0490 -12236.9167 -262.0835 457338.3051 -10.7673 -13.2311 SMD 2999500 -16.2027 -5.73111 -24.3943 0 0 -77.3702 PRESSURE: 2999500 -11480.1 170.035 78.2869 170.035 -12216.3 -282.417 64.6479 -293.104 -12732.8 GPRESSURE: 2999500 719.142 -22.1931 65.1945 22.1476 300.567 -110.621 81.3557 -153.923 -745.231 PRESSAVG: 2999500 733.095 62.9095 73.5424 62.9095 286.012 -28.6476 61.0269 -38.5271 -917.011 GPRESSAVG: 2999500 727.766 61.138 56.6268 58.0223 280.128 -19.6296 59.189 -32.3651 -909.858 ENERGY: 2999500 6456.5412 12438.1900 4969.6121 249.4305 -113674.7201 1324.0278 2.1281 0.0000 34934.7753 -53300.0150 306.0768 -88234.7903 -53115.9438 308.4829 -12143.0237 91.4928 456960.7114 34.0322 32.6787 SMD 2999600 -16.1963 -5.65016 -24.0731 0 0 -189.299 PRESSURE: 2999600 -11638.7 -75.7034 14.1911 -75.7034 -11714.3 34.8497 4.38108 23.0882 -13224.7 GPRESSURE: 2999600 451.94 92.0663 -97.4163 -114.83 597.562 6.20577 182.581 76.2031 -1041.52 PRESSAVG: 2999600 651.07 23.5696 46.0025 23.5696 182.937 6.00072 36.4497 -3.39222 -918.573 GPRESSAVG: 2999600 658.533 20.1385 47.4086 29.2169 189.433 -3.74779 36.8445 -1.4526 -909.136 ENERGY: 2999600 6465.8142 12211.2952 5025.3466 246.0438 -113525.4944 1294.0254 1.3466 0.0000 34931.1798 -53350.4428 306.0453 -88281.6226 -53168.6571 307.8701 -12192.5510 2.6606 457672.4854 -28.1886 -20.3899 SMD 2999700 -16.2601 -5.52607 -24.4611 0 0 -54.8621 PRESSURE: 2999700 -11770.7 90.8012 -48.8008 90.8012 -12164.4 -314.727 -61.6079 -319.6 -12783.5 GPRESSURE: 2999700 342.544 57.8214 78.8376 53.6627 15.4338 -184.776 44.1254 -303.443 -1094.17 PRESSAVG: 2999700 666.567 103.5 -4.58889 103.5 302.763 -10.8613 -17.4566 -16.4455 -953.584 GPRESSAVG: 2999700 658.936 106.104 -3.97922 104.02 300.992 -10.2286 -11.3196 -17.573 -958.775 ENERGY: 2999700 6262.9607 12160.5596 4929.9085 224.3275 -113230.1712 898.9687 1.9564 0.0000 35334.7837 -53416.7061 309.5814 -88751.4898 -53226.3780 307.1334 -12239.5351 -245.3968 457927.4333 5.2487 0.3843 SMD 2999800 -15.9379 -5.55758 -24.222 0 0 -138.279 PRESSURE: 2999800 -11751.1 401.731 -226.767 401.731 -12009.8 -194.843 -235.579 -204.607 -12799.6 GPRESSURE: 2999800 698.022 132.447 87.3195 190.044 315.33 -121.453 -156.431 -152.294 -840.146 PRESSAVG: 2999800 691.705 106.001 69.6492 106.001 377.057 32.1775 58.798 22.9213 -1084.85 GPRESSAVG: 2999800 703.008 112.118 66.4593 96.712 380.737 17.1069 61.5683 28.5037 -1082.53 ENERGY: 2999800 6369.1176 12226.0385 5024.3277 248.5383 -113679.8853 1319.5584 1.2629 0.0000 35148.5920 -53342.4499 307.9501 -88491.0420 -53151.1486 307.9303 -12186.8109 57.7353 456789.0829 -5.3625 0.4061 SMD 2999900 -15.6493 -5.32474 -24.4285 0 0 -66.8868 PRESSURE: 2999900 -11204.8 433.156 27.0898 433.156 -11704.1 215.968 17.9277 197.56 -13313.6 GPRESSURE: 2999900 760.508 319.673 221.964 296.378 346.714 113.966 44.5494 107.1 -1235.57 PRESSAVG: 2999900 662.722 129.647 31.1542 129.647 268.242 58.6856 22.6148 43.7189 -999.456 GPRESSAVG: 2999900 660.101 125.971 37.5453 125.883 260.74 62.1341 20.3471 30.4064 -993.757 ENERGY: 2999900 6344.8484 12221.9894 5009.5594 229.9479 -113556.7419 1183.8310 1.8393 0.0000 35299.1702 -53265.5562 309.2694 -88564.7264 -53077.8394 308.2919 -12074.1735 -42.7812 456004.4221 -22.8309 -24.3053 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3000000 -15.6885 -4.80864 -24.509 0 0 -39.242 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3000000 -10755.2 -99.6399 -231.254 -99.6399 -11862.8 -315.206 -245.638 -335.658 -12833.6 GPRESSURE: 3000000 1156.53 -70.2889 -220.967 41.028 579.147 -249.7 -251.186 -215.494 -927.702 PRESSAVG: 3000000 833.225 73.9225 -88.5989 73.9225 246.861 -44.5708 -99.6016 -64.3533 -995.256 GPRESSAVG: 3000000 832.752 68.1098 -88.6444 85.5932 244.193 -45.2438 -105.914 -45.8421 -995.888 TIMING: 3000000 CPU: 39933.7, 0.0230622/step Wall: 39933.7, 0.0230622/step, 27.2839 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000000 6319.9717 12245.4164 5016.5982 263.1943 -113556.0206 1340.4515 1.9631 0.0000 35090.3280 -53278.0973 307.4396 -88368.4253 -53100.0607 308.5050 -11817.2243 269.3247 455003.1767 28.2764 27.0191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000000 WRITING COORDINATES TO DCD FILE AT STEP 3000000 WRITING COORDINATES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART VELOCITIES SMD 3000100 -15.8624 -5.2701 -24.5061 0 0 -40.6011 PRESSURE: 3000100 -11452.2 55.7044 1.51227 55.7044 -12383.5 -153 -6.67843 -158.962 -12967.5 GPRESSURE: 3000100 785.059 -104.417 28.6186 30.437 138.243 -294.266 -9.53667 -306.235 -863.957 PRESSAVG: 3000100 796.542 4.53353 -79.3373 4.53353 102.011 -66.4076 -94.3386 -80.0143 -959.302 GPRESSAVG: 3000100 800.357 8.91182 -83.2113 -9.12552 110.817 -59.5684 -92.9013 -91.5232 -964.381 ENERGY: 3000100 6409.3702 12308.0922 4993.7168 233.1632 -113476.3888 1182.0090 0.6211 0.0000 35030.9042 -53318.5121 306.9190 -88349.4163 -53139.1494 308.2041 -12267.7644 19.7815 456216.3455 -20.2494 -17.7358 SMD 3000200 -16.0989 -5.29836 -24.3388 0 0 -99.0699 PRESSURE: 3000200 -11596.9 -54.1227 -350.112 -54.1227 -12401.5 100.473 -351.645 88.3185 -13546.5 GPRESSURE: 3000200 860.426 -41.8986 -215.579 -14.7111 311.749 4.62547 -255.273 49.7336 -1294 PRESSAVG: 3000200 860.856 46.9641 38.2996 46.9641 213.837 4.72567 36.7875 -6.2777 -1060.9 GPRESSAVG: 3000200 863.365 44.6275 45.7101 62.1503 219.144 -1.22732 40.1273 2.78546 -1070.89 ENERGY: 3000200 6345.9515 12183.7008 4988.2523 250.6304 -113699.5749 1427.5296 0.3749 0.0000 35275.2511 -53227.8844 309.0598 -88503.1355 -53040.5999 307.9498 -12514.9744 -40.6068 457342.9537 4.5987 3.8729 SMD 3000300 -16.4759 -5.36738 -24.4695 0 0 -54.0265 PRESSURE: 3000300 -11553.2 241.311 -519.957 241.311 -12318.5 -1.81914 -521.164 -12.4981 -13981.1 GPRESSURE: 3000300 850.07 141.651 -256.22 26.8131 213.677 237.249 -279.873 113.323 -1697.12 PRESSAVG: 3000300 835.827 108.026 -89.4662 108.026 296.014 45.4793 -92.0533 31.4699 -1098.54 GPRESSAVG: 3000300 831.311 112.983 -99.2135 92.7716 280.308 55.3759 -92.4674 14.9663 -1092.69 ENERGY: 3000300 6370.0916 12251.9177 5051.9305 244.2589 -113461.9898 1229.0396 0.7289 0.0000 35004.6237 -53309.3989 306.6887 -88314.0227 -53123.9115 307.8949 -12617.6115 -211.1255 457151.7272 11.1014 6.3114 SMD 3000400 -16.1877 -5.47194 -24.5739 0 0 -18.1034 PRESSURE: 3000400 -11004.2 678.399 -222.015 678.399 -12257 -101.469 -221.835 -111.784 -13413.9 GPRESSURE: 3000400 1224.94 279.399 -68.8355 428.977 209.401 2.10253 -82.4437 61.0242 -1274.89 PRESSAVG: 3000400 779.433 85.567 -41.5657 85.567 289.201 55.8102 -40.8186 47.5795 -1091.54 GPRESSAVG: 3000400 780.525 77.1945 -48.3191 104.691 283.472 52.1594 -40.2655 50.9977 -1087.14 ENERGY: 3000400 6394.3295 12261.7016 5068.1058 243.4451 -113513.5703 1206.7446 0.8648 0.0000 35050.8142 -53287.5646 307.0934 -88338.3788 -53097.9069 308.6292 -12225.0674 53.1494 456540.3974 -7.6357 -7.7159 SMD 3000500 -16.0978 -5.46718 -24.4903 0 0 -47.4989 PRESSURE: 3000500 -11438.1 442.599 6.5031 442.599 -12223.7 -20.1374 6.82709 -37.5276 -13885.2 GPRESSURE: 3000500 523.215 156.805 11.3568 92.4077 -38.8915 121.295 -76.9126 155.434 -1711.72 PRESSAVG: 3000500 818.369 84.8944 95.9277 84.8944 399.873 16.0366 94.3868 0.591207 -1142.7 GPRESSAVG: 3000500 812.419 95.4052 98.6098 72.8569 397.629 22.1548 92.1069 1.56748 -1142.22 ENERGY: 3000500 6439.5793 12327.3104 5065.6445 252.3904 -113409.7292 977.1682 1.4115 0.0000 35029.1635 -53317.0614 306.9037 -88346.2249 -53142.3095 307.9136 -12515.6684 -409.1318 457741.9033 25.1794 22.6083 SMD 3000600 -16.2941 -5.49084 -24.22 0 0 -141.746 PRESSURE: 3000600 -11580.7 -167.592 217.05 -167.592 -11888.9 -105.258 217.661 -120.278 -13202.9 GPRESSURE: 3000600 515.53 -118.768 236.23 37.1871 131.389 -173.319 220.012 -100.207 -1016.94 PRESSAVG: 3000600 822.811 14.8122 102.915 14.8122 311.461 -13.6718 102.287 -28.5267 -1208.75 GPRESSAVG: 3000600 825.369 12.7915 107.475 18.5169 322.031 -11.3432 109.429 -28.9431 -1211.48 ENERGY: 3000600 6444.4883 12252.5866 5066.4430 234.4938 -113541.0369 1191.1402 0.9373 0.0000 35086.5694 -53264.3783 307.4067 -88350.9476 -53082.0922 307.9571 -12224.1458 -123.3421 456572.2183 -24.8263 -21.3606 SMD 3000700 -16.3445 -5.69094 -24.0038 0 0 -217.19 PRESSURE: 3000700 -11701.1 159.453 -180.538 159.453 -11826.1 271.25 -183.143 260.171 -13582 GPRESSURE: 3000700 599.959 160.422 -118.028 222.442 242.276 287.622 -97.9552 301.949 -1578.47 PRESSAVG: 3000700 758.208 4.55224 79.8893 4.55224 371.828 31.4317 78.9994 15.403 -1071.9 GPRESSAVG: 3000700 760.532 13.8929 84.6988 8.58997 370.522 26.7974 73.4463 16.1568 -1066.78 ENERGY: 3000700 6431.3162 12108.5130 4966.8021 248.5900 -113545.2040 1155.6766 1.2306 0.0000 35267.1272 -53365.9483 308.9886 -88633.0756 -53184.4211 308.1178 -12369.7300 -245.4115 457031.9507 19.3789 21.4251 SMD 3000800 -16.0775 -5.48145 -24.2901 0 0 -118.073 PRESSURE: 3000800 -11186.9 399.297 8.66173 399.297 -11404.7 -50.1965 8.81222 -62.8164 -12896.3 GPRESSURE: 3000800 1152.59 335.505 -59.5857 216.759 539.694 -134.299 -165.685 106.647 -795.689 PRESSAVG: 3000800 849.534 152.045 24.067 152.045 292.902 15.2326 23.411 8.66601 -1142.99 GPRESSAVG: 3000800 848.146 134.213 26.0497 155.518 290.823 4.68391 21.8546 21.9264 -1145.98 ENERGY: 3000800 6430.8214 12239.0668 5026.1365 252.5188 -113785.0369 1564.9508 1.2923 0.0000 34985.2533 -53284.9969 306.5190 -88270.2502 -53106.2082 308.0834 -11829.3157 298.8651 455893.8424 -0.1829 -2.3379 SMD 3000900 -16.1345 -5.18508 -24.5165 0 0 -39.7921 PRESSURE: 3000900 -11632 -156.493 -2.4113 -156.493 -12438.4 5.17049 -12.2291 -9.91338 -12779.9 GPRESSURE: 3000900 902.35 -215.594 -29.6247 -113.831 55.8628 -185.196 230.388 0.363394 -656.966 PRESSAVG: 3000900 775.419 7.38988 50.8384 7.38988 382.592 54.4367 47.5728 40.758 -1183 GPRESSAVG: 3000900 782.324 17.4362 47.2873 -1.65289 385.808 57.2255 50.8697 23.9402 -1185.36 ENERGY: 3000900 6391.6172 12123.5834 4988.2364 258.2661 -113645.3701 1378.8299 1.1034 0.0000 35316.5850 -53187.1488 309.4220 -88503.7338 -53000.5488 308.5889 -12283.4629 100.4157 455475.2485 -8.3309 -5.7423 SMD 3001000 -16.0258 -5.00252 -24.458 0 0 -60.447 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3001000 -11626.2 -113.884 90.4243 -113.884 -12167.6 -11.9825 86.6075 -43.0269 -13112.3 GPRESSURE: 3001000 662.878 -136.329 216.86 -10.6573 115.126 126.616 187.627 36.5539 -1095.96 PRESSAVG: 3001000 720.385 28.684 11.4028 28.684 278.962 1.7773 4.33342 -26.4337 -1038.69 GPRESSAVG: 3001000 717.801 18.0668 13.4443 29.7903 285.34 0.852537 13.5454 -20.62 -1039.25 TIMING: 3001000 CPU: 39956.8, 0.0230408/step Wall: 39956.8, 0.0230408/step, 27.2521 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3001000 6381.1158 12255.1472 5028.3723 254.2453 -113505.7315 1179.9191 1.9406 0.0000 35179.3763 -53225.6150 308.2198 -88404.9912 -53038.2915 308.7355 -12302.0169 -105.9845 456060.8190 -13.1129 -12.0372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3001000 WRITING COORDINATES TO DCD FILE AT STEP 3001000 WRITING COORDINATES TO RESTART FILE AT STEP 3001000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3001000 FINISHED WRITING RESTART VELOCITIES SMD 3001100 -15.9388 -5.0411 -24.6312 0 0 -0.624908 PRESSURE: 3001100 -12219.2 -222.638 107.678 -222.638 -12312.7 95.1482 103.143 65.4936 -13674.5 GPRESSURE: 3001100 195.99 47.9277 293.265 -135.272 134.73 148.881 312.807 -0.103407 -1646.79 PRESSAVG: 3001100 825.268 -61.5805 36.022 -61.5805 342.414 -65.1382 27.6139 -93.32 -1117.82 GPRESSAVG: 3001100 820.253 -44.3562 37.5661 -63.206 338.996 -60.7094 21.8822 -92.1865 -1117.88 ENERGY: 3001100 6393.4621 12226.6436 5072.9913 249.9947 -113491.9330 1166.5691 3.1634 0.0000 35183.0808 -53196.0279 308.2523 -88379.1087 -53015.1354 308.4328 -12735.4536 -438.6890 456772.1781 16.6194 13.7889 SMD 3001200 -16.1609 -5.34606 -24.2324 0 0 -139.509 PRESSURE: 3001200 -11546.7 -370.822 40.1262 -370.822 -12394.4 115.222 40.0847 89.7246 -13414 GPRESSURE: 3001200 754.267 -183.612 141.021 -248.268 154.157 14.1875 299.844 5.7653 -1259.94 PRESSAVG: 3001200 851.788 14.2208 101.256 14.2208 317.522 -59.367 99.3606 -89.6135 -1187.84 GPRESSAVG: 3001200 853.967 7.48543 101.051 21.588 318.599 -69.2956 101.065 -88.5332 -1193.56 ENERGY: 3001200 6413.0245 12229.3335 4989.7881 233.2053 -113699.8973 1392.8895 2.2692 0.0000 35142.7439 -53296.6433 307.8989 -88439.3871 -53110.2654 309.0731 -12451.6876 -117.1715 456700.1974 -6.1751 -6.9990 SMD 3001300 -15.9904 -4.98476 -24.2527 0 0 -132.819 PRESSURE: 3001300 -11676.6 -64.2294 31.4915 -64.2294 -12580.5 67.8281 31.4922 48.3066 -13401.6 GPRESSURE: 3001300 619.246 13.0798 115.394 -91.0602 -182.286 129.636 226.07 -8.3875 -1241.4 PRESSAVG: 3001300 804.008 30.7726 70.1968 30.7726 286.055 27.9836 70.4009 8.12557 -1085.9 GPRESSAVG: 3001300 803.632 20.9914 75.311 18.8094 288.083 33.0432 78.9773 4.00494 -1075.16 ENERGY: 3001300 6487.8634 12194.0358 5010.2910 245.3210 -113844.8675 1370.1886 2.4528 0.0000 35237.9582 -53296.7567 308.7331 -88534.7149 -53106.7979 308.6525 -12552.8851 -268.1452 456570.2365 1.3871 5.5200 SMD 3001400 -16.0549 -5.14124 -24.4882 0 0 -51.3546 PRESSURE: 3001400 -11081.8 -16.811 337.005 -16.811 -11977.2 -107.719 343.476 -123.103 -13271.2 GPRESSURE: 3001400 1228.73 27.7519 206.445 155.552 600.325 -136.509 205.623 -228.103 -1163.81 PRESSAVG: 3001400 825.217 1.93254 97.7152 1.93254 327.413 -1.62735 103.921 -18.4429 -1100.27 GPRESSAVG: 3001400 831.907 14.509 88.5757 0.667844 316.781 6.15583 93.8614 -23.0348 -1102.58 ENERGY: 3001400 6322.3426 12164.0419 5025.5787 258.8863 -113711.9440 1612.9274 1.8308 0.0000 35087.9323 -53238.4040 307.4186 -88326.3362 -53050.3895 307.9980 -12110.0693 221.7457 457745.4258 17.4528 15.3685 SMD 3001500 -16.5039 -5.15042 -24.0193 0 0 -214.59 PRESSURE: 3001500 -12441.9 -82.7074 -164.963 -82.7074 -12457 376.555 -154.305 359.612 -13816.7 GPRESSURE: 3001500 -38.0095 54.7213 -74.741 60.2218 58.7998 120.329 102.389 170.691 -1601.21 PRESSAVG: 3001500 819.727 -47.3307 22.3002 -47.3307 399.511 47.1629 28.626 30.5668 -1250.13 GPRESSAVG: 3001500 810.63 -54.0634 19.2207 -44.3172 408.651 39.3165 20.2522 35.9395 -1255.61 ENERGY: 3001500 6379.8045 12327.5744 5013.0988 238.6888 -113689.8685 1287.1620 2.2018 0.0000 35234.9938 -53206.3445 308.7071 -88441.3383 -53018.4815 308.0630 -12905.1689 -526.8079 458064.2124 -10.2970 -12.1110 SMD 3001600 -16.4198 -5.04781 -24.3757 0 0 -91.1143 PRESSURE: 3001600 -11471.3 36.988 -295.571 36.988 -11957.5 185.673 -282.621 177.529 -13159.6 GPRESSURE: 3001600 896.527 -125.343 42.323 149.584 376.38 -39.5283 60.4943 76.0221 -987.2 PRESSAVG: 3001600 848.193 -130.937 -98.412 -130.937 456.063 68.5136 -84.735 55.4035 -1181.27 GPRESSAVG: 3001600 853.99 -129.237 -96.1415 -131.706 445.838 61.3736 -60.3123 59.2251 -1175.99 ENERGY: 3001600 6361.6887 12257.1562 4964.0162 249.1260 -113351.0031 1280.7882 1.6953 0.0000 35027.7440 -53208.7885 306.8913 -88236.5325 -53026.0344 308.1511 -12196.1088 95.2353 456705.4690 40.9957 41.2808 SMD 3001700 -15.9177 -5.27917 -24.6404 0 -0 0.481041 PRESSURE: 3001700 -11840.7 -503.502 -59.321 -503.502 -11681.9 71.5892 -51.2424 65.5226 -13445.8 GPRESSURE: 3001700 714.677 -119.991 143.42 -250.506 524.497 49.7427 -65.2593 102.317 -1037.1 PRESSAVG: 3001700 772.27 62.7533 110.682 62.7533 534.238 101.023 121.357 93.0669 -1343.59 GPRESSAVG: 3001700 769.247 65.2562 127.433 57.293 533.745 118.265 102.231 84.1313 -1344.75 ENERGY: 3001700 6468.4794 12220.2887 5020.9131 250.3976 -113356.0039 1243.7111 1.8870 0.0000 35030.2177 -53120.1093 306.9130 -88150.3270 -52938.9495 308.2531 -12322.7622 67.3566 455414.4654 -12.3597 -13.9181 SMD 3001800 -15.9379 -5.11076 -24.6623 0 -0 7.76212 PRESSURE: 3001800 -11588.2 -290.874 -434.249 -290.874 -11495.8 -128.092 -431.717 -127.872 -12879.7 GPRESSURE: 3001800 1031.11 -117.252 -276.058 17.5254 673.997 -68.1873 -485.349 -118.06 -757.058 PRESSAVG: 3001800 762.973 -135.47 31.0771 -135.47 503.347 145.375 36.6179 143.943 -1227.05 GPRESSAVG: 3001800 760.516 -128.222 20.469 -126.919 505.715 142.295 38.4402 154.878 -1235.59 ENERGY: 3001800 6395.0361 12291.0288 4935.1097 250.4210 -113265.0666 1124.4556 1.6288 0.0000 35221.5451 -53045.8415 308.5893 -88267.3866 -52859.5773 308.4688 -11987.8715 316.0170 456645.3134 13.0891 10.2152 SMD 3001900 -16.3922 -4.97717 -24.6899 0 -0 17.0034 PRESSURE: 3001900 -11810.5 424.712 -187.406 424.712 -12012.1 70.5675 -191.086 59.4272 -13661.4 GPRESSURE: 3001900 370.278 153.176 -66.649 309.652 -66.6942 5.70677 -254.57 138.89 -1729.84 PRESSAVG: 3001900 727.077 -43.8363 -69.8517 -43.8363 369.378 92.3129 -69.6127 85.9113 -1089.09 GPRESSAVG: 3001900 725.75 -52.3055 -76.9579 -51.6806 371.628 84.3472 -67.6089 76.7814 -1083.29 ENERGY: 3001900 6447.8378 12258.9346 5068.0973 255.3164 -113135.8765 884.1324 1.0599 0.0000 35183.6845 -53036.8135 308.2576 -88220.4980 -52844.8630 308.8690 -12494.6781 -475.4189 457822.3753 2.4555 4.6974 SMD 3002000 -16.3281 -5.22601 -24.418 0 0 -77.8263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3002000 -11032 -1.95669 -516.574 -1.95669 -11866.4 349.223 -514.052 343.685 -13274.9 GPRESSURE: 3002000 1030.8 83.0349 -354.722 -110.766 289.792 202.355 -332.286 240.737 -1478.46 PRESSAVG: 3002000 790.359 -67.6188 23.862 -67.6188 352.668 161.774 23.6093 150.128 -1120.02 GPRESSAVG: 3002000 791.369 -80.2692 25.2043 -49.9595 353.564 159.984 21.9527 153.407 -1117.08 TIMING: 3002000 CPU: 39979.9, 0.0231548/step Wall: 39979.9, 0.0231548/step, 27.3806 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3002000 6439.2676 12370.9244 5043.5250 235.8588 -113149.0163 1020.3424 1.0217 0.0000 35042.3600 -52995.7163 307.0194 -88038.0763 -52811.9033 308.7963 -12057.8115 -52.6223 457347.4802 7.6704 9.2850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3002000 WRITING COORDINATES TO DCD FILE AT STEP 3002000 WRITING COORDINATES TO RESTART FILE AT STEP 3002000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3002000 FINISHED WRITING RESTART VELOCITIES SMD 3002100 -16.2061 -5.34904 -24.3519 0 0 -101.134 PRESSURE: 3002100 -10874.3 -252.303 -321.153 -252.303 -12258 112.803 -324.184 102.079 -12742.8 GPRESSURE: 3002100 1251.99 -154.845 -266.76 -280.654 17.4793 7.95824 -182.146 -140.3 -830.665 PRESSAVG: 3002100 757.459 -144.366 -0.0839219 -144.366 346.075 95.0617 0.163878 85.8544 -1125.53 GPRESSAVG: 3002100 757.993 -132.71 10.373 -142.26 348.77 107.087 -1.72271 90.3331 -1121.23 ENERGY: 3002100 6456.0403 12287.9926 5065.7580 239.9102 -113506.2478 1225.5693 1.1829 0.0000 35208.8753 -53020.9193 308.4783 -88229.7945 -52834.4753 308.6824 -11958.3806 146.2681 456043.5389 -7.3304 -4.8232 SMD 3002200 -16.1997 -5.56792 -24.4787 0 0 -57.4365 PRESSURE: 3002200 -11743.2 -125.642 35.8375 -125.642 -12144.7 1.17119 27.4522 -3.8234 -13652.2 GPRESSURE: 3002200 372.058 -226.715 58.4063 -57.4497 77.5319 117.018 -2.07053 87.4963 -1497.91 PRESSAVG: 3002200 767.284 -104.574 11.9536 -104.574 411.45 -14.4424 6.34679 -22.1418 -1188.74 GPRESSAVG: 3002200 767.847 -85.8771 0.295725 -113.18 411.452 -12.5764 11.5322 -31.6363 -1188.3 ENERGY: 3002200 6415.5046 12277.6677 5018.0681 253.4268 -113661.0029 1280.6182 1.8182 0.0000 35369.1272 -53044.7723 309.8823 -88413.8995 -52845.3849 309.5310 -12513.3429 -349.4409 455737.1084 -3.3345 -3.0007 SMD 3002300 -15.623 -5.30474 -24.5143 0 0 -45.4082 PRESSURE: 3002300 -11469.3 195.157 284.554 195.157 -11362.6 227.958 282.025 226.622 -13208.4 GPRESSURE: 3002300 908.745 129.31 227.577 90.6316 728.467 206.894 95.2905 365.83 -739.27 PRESSAVG: 3002300 788.745 -189.992 134.852 -189.992 468.881 51.3123 130.866 49.9275 -1222 GPRESSAVG: 3002300 796.846 -206.172 138.111 -202.687 472.331 42.9905 116.166 56.9152 -1226.02 ENERGY: 3002300 6350.4128 12237.2162 5065.7799 257.4735 -113896.6973 1469.0755 3.2568 0.0000 35465.2300 -53048.2525 310.7243 -88513.4824 -52856.6717 309.3024 -12013.4474 299.3141 454123.3204 11.8766 14.3871 SMD 3002400 -15.2781 -5.30431 -24.4501 0 0 -68.057 PRESSURE: 3002400 -11408.4 -266.598 229.322 -266.598 -11648.3 -20.8656 227.666 -18.9303 -13527.6 GPRESSURE: 3002400 996.319 -73.0254 231.188 77.2307 567.507 -32.6146 199.227 5.91 -935.69 PRESSAVG: 3002400 760.637 -57.7061 168.914 -57.7061 497.614 7.97946 167.432 9.78827 -1191.19 GPRESSAVG: 3002400 756.314 -51.5961 161.233 -51.2903 495.604 6.11038 175.689 19.4175 -1188.69 ENERGY: 3002400 6442.4521 12332.6206 5098.7802 248.1688 -113889.2970 1419.5184 3.1303 0.0000 35321.5056 -53023.1210 309.4651 -88344.6266 -52838.5269 309.9158 -12194.7456 209.3788 454813.8168 22.3533 21.0775 SMD 3002500 -15.5225 -5.16357 -24.3305 0 0 -109.946 PRESSURE: 3002500 -11468.4 -341.512 -37.2525 -341.512 -11729.3 55.0483 -37.578 62.7 -13265 GPRESSURE: 3002500 713.664 -207.349 173.708 -53.9314 564.602 19.46 82.411 -34.4973 -1169.38 PRESSAVG: 3002500 773.245 -78.1554 28.0713 -78.1554 403.386 0.414425 30.7962 4.25934 -1213.7 GPRESSAVG: 3002500 765.276 -84.2898 42.2832 -76.3494 409.36 4.18549 35.7914 0.231621 -1221.62 ENERGY: 3002500 6463.1989 12236.6785 5089.6348 243.2800 -113438.4137 1110.2835 2.2273 0.0000 35232.1626 -53060.9481 308.6823 -88293.1107 -52877.3702 309.2269 -12154.2261 36.2952 455608.9085 -12.3560 -15.6607 SMD 3002600 -15.7793 -5.63361 -24.1624 0 0 -168.682 PRESSURE: 3002600 -11492.2 -278.298 216.109 -278.298 -12248.2 -153.509 213.284 -153.325 -13454.9 GPRESSURE: 3002600 819.814 -188.818 235.995 -285.159 145.342 -130.564 151.84 9.15558 -1557.43 PRESSAVG: 3002600 865.608 -91.9544 87.8558 -91.9544 426.915 7.08215 86.6256 10.7679 -1154.53 GPRESSAVG: 3002600 877.735 -85.388 83.5074 -88.7499 416.197 8.06823 77.5219 10.0629 -1151.97 ENERGY: 3002600 6518.3356 12293.9962 4988.3958 223.6423 -113631.2727 1282.1638 1.5899 0.0000 35292.4148 -53030.7344 309.2102 -88323.1492 -52842.4413 309.5643 -12398.4176 -197.4257 455466.3535 45.9968 47.3219 SMD 3002700 -15.9952 -5.35477 -24.3471 0 0 -104.885 PRESSURE: 3002700 -11486.8 -99.5787 -497.827 -99.5787 -12717.7 258.196 -496.67 258.896 -13569.3 GPRESSURE: 3002700 545.241 25.4258 -153.287 59.8874 10.012 329.268 -276.961 55.6471 -1627.32 PRESSAVG: 3002700 695.672 -99.3053 -13.2861 -99.3053 453.005 -72.9487 -11.9923 -72.4477 -1256.92 GPRESSAVG: 3002700 701.218 -113.201 -15.088 -95.6565 448.736 -70.9316 -5.43884 -76.5267 -1261.96 ENERGY: 3002700 6462.8737 12363.6180 5044.8035 257.4284 -113629.7861 1266.3727 1.1498 0.0000 35206.0281 -53027.5118 308.4533 -88233.5399 -52848.5316 310.4335 -12591.2710 -357.3547 455990.2842 -36.0798 -37.3365 SMD 3002800 -15.583 -5.25162 -24.5941 0 0 -19.4049 PRESSURE: 3002800 -11032.2 -253.753 -309.236 -253.753 -12203.9 -14.8294 -307.308 -14.9641 -12469.1 GPRESSURE: 3002800 1178.94 -126.751 -74.5112 -27.1239 386.581 7.70875 -72.2836 -14.6969 -645.342 PRESSAVG: 3002800 888.872 -131.405 11.2187 -131.405 320.854 -15.0855 11.3334 -15.8282 -1257 GPRESSAVG: 3002800 878.557 -123.165 10.0635 -140.724 329.059 -14.7567 8.14961 -11.3433 -1252.29 ENERGY: 3002800 6507.3254 12268.7826 5046.2214 230.1152 -113675.7285 1258.7610 0.9911 0.0000 35427.2811 -52936.2508 310.3918 -88363.5319 -52746.4201 310.1773 -11901.7183 306.7271 455810.7807 -15.7577 -14.8915 SMD 3002900 -15.3828 -5.45612 -24.4934 0 0 -54.7625 PRESSURE: 3002900 -11341.6 -338.516 37.943 -338.516 -11620.6 -172.8 36.2683 -170.745 -12736.8 GPRESSURE: 3002900 1207.95 -174.008 40.2584 -246.082 815.179 -82.5533 118.206 4.34928 -993.788 PRESSAVG: 3002900 878.291 -37.1757 -71.605 -37.1757 333.051 -42.1525 -72.0597 -40.0103 -1176.65 GPRESSAVG: 3002900 885.737 -42.7448 -74.7355 -38.4672 334.464 -40.2885 -68.2158 -46.6388 -1178.39 ENERGY: 3002900 6431.8671 12270.8910 5030.9124 252.6734 -113578.7082 1483.8658 1.4733 0.0000 35139.0483 -52967.9769 307.8665 -88107.0252 -52784.7168 309.3269 -11899.6577 343.1141 455036.3055 11.5635 13.9362 SMD 3003000 -15.2002 -5.32338 -24.4533 0 0 -69.0131 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3003000 -11977.1 -311.853 12.7279 -311.853 -12055 -151.565 14.1084 -157.371 -13695.8 GPRESSURE: 3003000 637.337 -200.508 43.3491 -236.408 320.757 188.726 -119.524 115.99 -1320.81 PRESSAVG: 3003000 959.721 -142.072 78.7841 -142.072 318.25 82.2509 78.5703 80.6974 -1250.45 GPRESSAVG: 3003000 951.803 -140.024 79.3679 -138.207 307.903 75.9987 75.4568 91.5407 -1238.04 TIMING: 3003000 CPU: 40003, 0.023044/step Wall: 40003, 0.023044/step, 27.2432 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3003000 6411.4168 12189.1098 5072.3411 230.6786 -113655.0759 1246.7679 0.9704 0.0000 35460.1469 -53043.6445 310.6798 -88503.7914 -52853.2119 309.2695 -12575.9928 -120.9046 455992.9855 9.1731 7.2232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3003000 WRITING COORDINATES TO DCD FILE AT STEP 3003000 WRITING COORDINATES TO RESTART FILE AT STEP 3003000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3003000 FINISHED WRITING RESTART VELOCITIES SMD 3003100 -15.1393 -4.99837 -24.2468 0 0 -141.127 PRESSURE: 3003100 -11577.8 -214.702 -162.114 -214.702 -11916.2 -65.8097 -159.756 -65.9049 -13272.6 GPRESSURE: 3003100 622.519 -272.198 -130.414 -371.677 327.636 101.654 -254.721 199.455 -1229.91 PRESSAVG: 3003100 924.209 -79.9985 -10.1903 -79.9985 315.149 40.6987 -8.8883 36.9744 -1173.28 GPRESSAVG: 3003100 915.294 -79.8142 -9.17453 -76.4357 327.559 46.9528 -15.5647 24.6214 -1180.33 ENERGY: 3003100 6419.3594 12319.0745 5011.8069 257.3396 -113514.8471 1331.9256 0.3559 0.0000 35130.3428 -53044.6425 307.7902 -88174.9853 -52864.6357 309.2881 -12255.5408 -93.2526 455886.8629 22.0251 20.8403 SMD 3003200 -14.8489 -5.36772 -24.314 0 0 -118.11 PRESSURE: 3003200 -11460.3 -282.211 425.82 -282.211 -12245.5 5.19853 430.181 3.0044 -13519.1 GPRESSURE: 3003200 634.767 -197.981 276.985 -385.909 79.0786 -36.8118 235.317 -4.5567 -1342.98 PRESSAVG: 3003200 817.166 -55.3359 -5.01024 -55.3359 265.967 103.904 -2.66964 102.21 -1175.7 GPRESSAVG: 3003200 824.547 -56.9079 -6.92069 -58.921 260.291 90.4422 10.2842 94.4997 -1180.61 ENERGY: 3003200 6350.7809 12271.2249 5083.1567 224.8550 -113177.6626 1142.3350 0.0885 0.0000 35023.7088 -53081.5129 306.8560 -88105.2217 -52897.3316 308.7953 -12408.3077 -209.7105 456893.4448 -30.8542 -31.9232 LDB: ============= START OF LOAD BALANCING ============== 40015.2 LDB: ============== END OF LOAD BALANCING =============== 40015.2 SMD 3003300 -15.3016 -5.72349 -24.1487 0 0 -175.9 PRESSURE: 3003300 -11328 0.571654 9.27532 0.571654 -11822.9 -17.3348 10.5871 -19.5883 -13156.9 GPRESSURE: 3003300 947.692 181.798 259.805 -3.11388 350.486 -171.166 84.2351 75.2189 -943.795 PRESSAVG: 3003300 738.52 -96.3819 64.8915 -96.3819 318.115 19.5228 66.6358 16.4364 -1082.43 GPRESSAVG: 3003300 734.644 -90.0989 76.1538 -102.546 321.92 28.6195 65.5744 19.682 -1079.9 ENERGY: 3003300 6428.1574 12296.7626 5050.0232 244.5730 -113612.4996 1274.8906 0.5020 0.0000 35246.5434 -53071.0474 308.8083 -88317.5908 -52882.5836 309.0167 -12102.6136 118.1277 456554.7177 -8.5968 -7.7788 LDB: ============= START OF LOAD BALANCING ============== 40017.5 LDB: TIME 40017.5 LOAD: AVG 1.50512 MAX 1.55831 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22258 LDB: TIME 40017.5 LOAD: AVG 1.50512 MAX 1.55831 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22258 LDB: ============== END OF LOAD BALANCING =============== 40017.5 SMD 3003400 -15.1055 -5.68175 -24.3809 0 0 -95.5584 PRESSURE: 3003400 -11007.3 -606.187 -36.802 -606.187 -12053.5 547.401 -37.8542 543.023 -12587.8 GPRESSURE: 3003400 1061.93 -226.215 24.7647 -455.813 18.1816 249.678 58.0201 76.0271 -847.533 PRESSAVG: 3003400 891.708 -88.7812 17.7813 -88.7812 247.272 116.136 21.23 112.598 -1175.31 GPRESSAVG: 3003400 886.271 -89.8165 20.0791 -82.0479 247.153 113.296 26.0267 122.389 -1178.74 ENERGY: 3003400 6438.8431 12338.4154 5011.2049 243.7181 -113502.1482 1315.8021 0.6255 0.0000 35088.0485 -53065.4907 307.4197 -88153.5391 -52883.0474 308.9083 -11882.8712 77.5275 456866.6180 -12.1100 -15.1059 SMD 3003500 -15.1552 -5.29662 -24.2969 0 0 -125.093 PRESSURE: 3003500 -11280.3 59.8941 87.0243 59.8941 -11972.3 300.871 89.0043 296.566 -12877.7 GPRESSURE: 3003500 915.132 -165.228 358.656 -42.6795 429.025 136.166 152.543 56.6425 -755.996 PRESSAVG: 3003500 843.615 -70.0283 14.0664 -70.0283 285.185 65.1274 12.2786 62.359 -1104.31 GPRESSAVG: 3003500 857.533 -70.9987 -1.96138 -74.2824 288.464 70.9943 3.77684 59.7673 -1106.06 ENERGY: 3003500 6429.9723 12347.1216 5046.4003 275.4908 -113526.5312 1279.6079 0.7376 0.0000 35016.4848 -53130.7160 306.7927 -88147.2007 -52942.8495 308.7562 -12043.4372 196.0537 456721.2098 8.1641 13.3129 SMD 3003600 -15.3702 -5.73367 -24.5755 0 0 -28.6539 PRESSURE: 3003600 -10768.9 -193.609 136.684 -193.609 -12297.5 170.297 139.385 156.125 -13187.7 GPRESSURE: 3003600 1067.9 -43.8514 98.0928 -182.452 -17.7286 70.8386 179.114 15.914 -980.577 PRESSAVG: 3003600 837.76 -88.9519 90.3683 -88.9519 268.677 64.6966 92.6292 52.9204 -1167.04 GPRESSAVG: 3003600 827.097 -93.7276 97.4714 -82.2161 271.059 70.6495 84.5612 54.8507 -1160.68 ENERGY: 3003600 6497.3106 12243.1973 4992.0514 257.7556 -113097.5329 1108.6949 0.7712 0.0000 34943.2573 -53054.4945 306.1511 -87997.7518 -52874.3073 308.9306 -12084.7069 23.1994 457419.3692 -20.2003 -20.8408 SMD 3003700 -15.2121 -5.45328 -24.3217 0 0 -117.174 PRESSURE: 3003700 -10706.7 -528.846 -245.86 -528.846 -12274 295.745 -243.212 284.378 -13015.1 GPRESSURE: 3003700 1143.75 -200.233 -273.888 -269.428 -55.2348 320.917 49.1257 280.576 -1025.24 PRESSAVG: 3003700 926.294 -108.729 8.16066 -108.729 203.765 91.0888 11.1993 75.731 -1139.07 GPRESSAVG: 3003700 928.455 -105.886 0.108832 -109.853 198.018 80.2786 22.2342 76.2347 -1138.16 ENERGY: 3003700 6406.3855 12219.6828 5005.5797 255.7407 -113439.4231 1249.9132 0.5000 0.0000 35289.9370 -53011.6843 309.1885 -88301.6213 -52822.7280 309.1867 -11998.6126 21.0887 456302.7590 -3.0036 -3.8957 SMD 3003800 -15.2645 -5.49564 -24.6815 0 -0 7.47252 PRESSURE: 3003800 -11005.3 -470.614 72.0281 -470.614 -11935.2 20.1921 68.4137 17.9469 -12505.3 GPRESSURE: 3003800 847.463 -203.845 -137.236 -304.656 194.425 169.641 69.4957 12.5968 -668.254 PRESSAVG: 3003800 892.279 -159.971 88.7007 -159.971 238.624 103.79 90.4025 97.713 -1101.24 GPRESSAVG: 3003800 900.899 -155.264 96.5301 -153.833 234.139 104.028 93.9823 103.435 -1100.78 ENERGY: 3003800 6233.7379 12302.8073 5067.3104 238.9799 -113326.9391 1193.1538 1.4857 0.0000 35258.6630 -53030.8010 308.9145 -88289.4640 -52840.2762 309.9123 -11815.2735 124.5449 455911.6079 9.8881 11.4198 SMD 3003900 -15.3534 -4.96364 -24.6474 0 0 -4.71951 PRESSURE: 3003900 -11566.8 -438.968 -112.755 -438.968 -12543 382.428 -121.16 387.606 -13374 GPRESSURE: 3003900 392.069 -196.673 -60.37 -132.774 -253.097 102.675 -121.507 131.936 -1275.38 PRESSAVG: 3003900 852.497 -214.504 101.038 -214.504 246.148 185.724 92.5602 187.224 -1060.07 GPRESSAVG: 3003900 851.69 -211.849 101.129 -223.472 250.388 188.506 92.18 186.691 -1061.73 ENERGY: 3003900 6423.4483 12272.2608 5058.2226 239.9603 -113273.3425 1004.2559 2.9239 0.0000 35301.7486 -52970.5221 309.2920 -88272.2707 -52783.3530 308.9927 -12494.6151 -378.8023 457256.4315 12.8589 13.4499 SMD 3004000 -15.7329 -5.35386 -24.8591 0 -0 68.4732 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3004000 -10821.8 -123.389 122.833 -123.389 -11782.9 212.157 124.642 218.046 -12593.4 GPRESSURE: 3004000 1017.87 217.688 -7.08596 15.0314 434.468 -74.8682 79.975 5.3695 -612.708 PRESSAVG: 3004000 881.67 -31.7658 78.2836 -31.7658 296.023 67.216 73.0378 70.5806 -1169.76 GPRESSAVG: 3004000 872.951 -36.6197 86.6077 -25.4332 296.845 69.2304 67.2757 59.1243 -1163.28 TIMING: 3004000 CPU: 40026.1, 0.0230959/step Wall: 40026.1, 0.0230959/step, 27.2981 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3004000 6318.5182 12332.5041 5089.7611 261.6457 -113273.0310 1185.7212 2.1532 0.0000 35085.9941 -52996.7333 307.4017 -88082.7274 -52807.1875 309.1786 -11732.7351 279.8753 456423.8859 2.6446 2.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3004000 WRITING COORDINATES TO DCD FILE AT STEP 3004000 WRITING COORDINATES TO RESTART FILE AT STEP 3004000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3004000 FINISHED WRITING RESTART VELOCITIES SMD 3004100 -15.8612 -5.47131 -24.6376 0 0 -8.83167 PRESSURE: 3004100 -11560.5 -157.037 299.442 -157.037 -11940.3 -73.6369 300.697 -77.781 -12959.1 GPRESSURE: 3004100 831.341 190.767 47.8807 36.1105 538.48 -157.865 189.624 -115.672 -715.002 PRESSAVG: 3004100 703.986 -117.828 159.304 -117.828 275.36 23.5024 162.866 23.7846 -1006.31 GPRESSAVG: 3004100 716.027 -117.103 151.119 -121.015 277.308 19.7601 164.792 32.9261 -1012.24 ENERGY: 3004100 6435.2987 12346.5419 5062.0682 241.2079 -113549.7624 1277.4693 1.0928 0.0000 35233.5524 -52952.5312 308.6945 -88186.0836 -52765.6445 308.9989 -12153.2935 218.2732 455491.2036 -8.9886 -6.3024 SMD 3004200 -15.5642 -5.66695 -24.4481 0 0 -74.9927 PRESSURE: 3004200 -11680.7 -401.819 187.319 -401.819 -11947.6 306.901 193.184 299.939 -13182.5 GPRESSURE: 3004200 714.493 -17.0131 -17.6791 -109.588 214.472 213.363 -6.85163 32.8915 -882.504 PRESSAVG: 3004200 809.845 -159.968 -49.2591 -159.968 282.15 6.83873 -47.2246 3.55182 -1083.06 GPRESSAVG: 3004200 806.18 -158.022 -52.3034 -162.796 288.391 -1.62437 -45.4155 3.46391 -1082.01 ENERGY: 3004200 6382.4085 12176.4054 5043.9792 254.4306 -113569.4322 1238.6359 0.9000 0.0000 35371.3716 -53101.3009 309.9020 -88472.6725 -52914.0286 310.1951 -12270.2625 15.4869 454818.9554 2.9799 4.1883 SMD 3004300 -15.3761 -5.68492 -24.4882 0 0 -61.4043 PRESSURE: 3004300 -11261.8 -360.078 69.7892 -360.078 -11652.9 27.8887 75.2663 21.8697 -13322.8 GPRESSURE: 3004300 1070.29 -161.922 -103.903 -247.286 529.702 -111.689 93.1308 85.8649 -1265.25 PRESSAVG: 3004300 775.125 -216.668 -42.7705 -216.668 325.341 9.06373 -36.6083 0.0784099 -1078.44 GPRESSAVG: 3004300 772.532 -214.692 -34.2394 -214.691 310.794 16.0379 -39.3471 2.66625 -1077.66 ENERGY: 3004300 6411.1383 12271.7491 5063.7034 276.7930 -113428.2903 1345.9739 1.3983 0.0000 35020.5637 -53036.9704 306.8284 -88057.5341 -52860.0147 309.3254 -12079.1636 111.5811 456000.4610 7.3431 1.8895 SMD 3004400 -15.221 -5.52144 -24.6191 0 0 -16.2808 PRESSURE: 3004400 -10673.5 -416.192 -102.648 -416.192 -11960.8 -144.953 -90.7811 -142.12 -12958.6 GPRESSURE: 3004400 1317.52 -189.088 -174.616 -374.543 407.502 -131.78 -210.047 -21.5873 -783.816 PRESSAVG: 3004400 809.375 -127.7 -73.8826 -127.7 344.711 -31.358 -65.4671 -29.6987 -1129.35 GPRESSAVG: 3004400 807.392 -127.799 -65.7704 -130.811 355.361 -29.0026 -76.0878 -34.5116 -1134.5 ENERGY: 3004400 6332.2222 12173.5176 4974.1063 257.0522 -113653.8048 1482.1041 1.3946 0.0000 35407.0199 -53026.3878 310.2143 -88433.4077 -52845.1202 309.4418 -11864.2968 313.7354 455941.1605 8.2462 9.4190 SMD 3004500 -15.4977 -5.37833 -24.7585 0 -0 31.7748 PRESSURE: 3004500 -11146.1 -125.811 -249.139 -125.811 -12208.7 -72.8718 -242.693 -69.1226 -12983.2 GPRESSURE: 3004500 893.996 -12.7086 -163.533 11.363 30.7933 -23.518 -106.406 -4.95572 -845.827 PRESSAVG: 3004500 796.346 -156.049 -132.137 -156.049 286.222 -106.496 -124.537 -100.976 -1100.46 GPRESSAVG: 3004500 799.327 -157.906 -139.316 -150.418 288.477 -110.461 -121.961 -105.777 -1094.72 ENERGY: 3004500 6367.0735 12288.7466 5049.9647 240.7393 -113091.5311 976.5118 1.3900 0.0000 35175.1039 -52992.0014 308.1824 -88167.1053 -52808.5418 309.6417 -12112.6833 26.3205 456178.5105 -5.9636 -2.3047 SMD 3004600 -15.9015 -5.26262 -24.5642 0 0 -36.0702 PRESSURE: 3004600 -11572.5 -197.451 -150.673 -197.451 -12121.8 17.8166 -139.998 11.8222 -13399.2 GPRESSURE: 3004600 674.362 -149.952 -53.6859 -16.5343 133.851 54.8684 65.6236 -5.67768 -1181.32 PRESSAVG: 3004600 749.54 -85.1313 -75.9135 -85.1313 306.021 -70.6481 -68.9158 -73.2575 -1030.74 GPRESSAVG: 3004600 749.75 -95.4356 -75.5228 -72.6915 308.055 -69.4533 -63.3169 -71.8717 -1030.63 ENERGY: 3004600 6436.3369 12198.3533 5054.9600 251.9243 -113434.1638 1220.7348 1.6173 0.0000 35284.5611 -52985.6760 309.1414 -88270.2371 -52800.6117 309.2440 -12364.4812 -124.3674 456176.0569 8.2722 9.0592 SMD 3004700 -15.6328 -5.70535 -24.511 0 0 -54.9003 PRESSURE: 3004700 -11391.7 -290.108 -190.491 -290.108 -11833.9 -305.073 -179.018 -311.284 -14005.9 GPRESSURE: 3004700 747.858 -233.806 -12.0252 -315.275 198.261 -162.94 6.9581 -413.363 -1501.73 PRESSAVG: 3004700 847.537 -67.1915 -120.446 -67.1915 403.373 -19.6863 -111.141 -26.5081 -1258.99 GPRESSAVG: 3004700 844.278 -54.3986 -124.695 -93.2731 393.185 -6.64696 -103.03 -25.882 -1256.49 ENERGY: 3004700 6432.8619 12353.0221 4984.9338 258.8912 -113204.2687 1014.8987 1.8414 0.0000 35163.1813 -52994.6384 308.0779 -88157.8196 -52820.6597 309.6364 -12410.5026 -185.2050 456089.9990 -2.6924 -6.3428 SMD 3004800 -15.2303 -5.43294 -24.1811 0 0 -169.858 PRESSURE: 3004800 -11459.7 -385.792 -513.9 -385.792 -11940 -80.3673 -504.342 -85.1273 -13811.4 GPRESSURE: 3004800 626.163 -229.466 -228.956 -247.812 508.834 147.702 -232.126 -48.5111 -1290.77 PRESSAVG: 3004800 784.378 -93.5667 -68.814 -93.5667 417.64 -13.1553 -57.2698 -22.6341 -1252.88 GPRESSAVG: 3004800 787.444 -93.3279 -66.3222 -78.9583 426.221 -24.9819 -66.4785 -29.177 -1256.53 ENERGY: 3004800 6439.3408 12255.0631 4942.2670 244.3268 -113267.8759 1039.8531 0.9394 0.0000 35387.9972 -52958.0884 310.0476 -88346.0856 -52769.6283 309.7191 -12403.6968 -51.9254 457060.8388 -16.9544 -14.2884 SMD 3004900 -14.8319 -5.54491 -24.103 0 0 -197.337 PRESSURE: 3004900 -10990 53.9463 -427.941 53.9463 -12347.7 -246.736 -418.797 -248.32 -13758.6 GPRESSURE: 3004900 833.867 206.96 -361.56 76.5482 -25.7509 -141.679 -266.989 -113.576 -1429.99 PRESSAVG: 3004900 826.282 -167.971 -52.5619 -167.971 275.302 -84.5005 -44.4938 -85.691 -1132.09 GPRESSAVG: 3004900 817.791 -161.1 -51.6453 -175.184 274.216 -79.976 -38.3892 -72.6262 -1129.49 ENERGY: 3004900 6375.9987 12274.0897 5033.5738 236.3981 -113184.0888 1008.0207 0.6683 0.0000 35319.9015 -52935.4381 309.4510 -88255.3396 -52744.6677 309.4914 -12365.4226 -207.2927 457162.3251 -10.1681 -12.4929 SMD 3005000 -15.0807 -5.93719 -24.6753 0 -0 1.14751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3005000 -11040.5 346.051 -17.1211 346.051 -11313 38.5348 -1.4036 48.6567 -13116.9 GPRESSURE: 3005000 1211.34 182.406 -13.5421 87.9712 775.803 210.925 38.6818 -41.9221 -943.874 PRESSAVG: 3005000 817.7 -58.303 -102.158 -58.303 329.01 -43.8116 -90.6929 -40.1762 -1121.33 GPRESSAVG: 3005000 821.685 -70.3854 -108.113 -55.7722 322.912 -37.9124 -98.5348 -40.9328 -1125.39 TIMING: 3005000 CPU: 40049.1, 0.0230604/step Wall: 40049.1, 0.0230604/step, 27.2498 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3005000 6379.9640 12352.2363 5026.0626 268.5180 -113567.0011 1447.5008 2.9780 0.0000 35134.1549 -52955.5865 307.8236 -88089.7414 -52776.6806 309.6940 -11823.4628 347.7560 456262.9600 8.4593 6.4028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3005000 WRITING COORDINATES TO DCD FILE AT STEP 3005000 WRITING COORDINATES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART VELOCITIES SMD 3005100 -14.6354 -5.5386 -24.2454 0 0 -148.559 PRESSURE: 3005100 -11636.7 -2.84899 299.129 -2.84899 -11602.7 169.023 316.404 165.983 -13324.4 GPRESSURE: 3005100 616.065 -70.8812 246.07 -18.6118 295.342 68.6886 268.047 181.955 -1429.62 PRESSAVG: 3005100 794.994 -82.7181 -117.921 -82.7181 312.258 11.9192 -101.155 17.2155 -1135.09 GPRESSAVG: 3005100 797.621 -82.3208 -118.345 -78.534 311.416 8.67497 -98.2451 14.6025 -1133.71 ENERGY: 3005100 6434.0982 12336.9890 5081.6956 243.4363 -113585.2106 1381.9629 2.1711 0.0000 35211.2824 -52893.5749 308.4994 -88104.8573 -52712.7592 309.9191 -12187.9196 -172.7387 456485.7472 -9.2775 -8.2230 SMD 3005200 -15.0072 -5.72337 -24.4783 0 0 -67.9775 PRESSURE: 3005200 -11145.9 79.3663 -81.9847 79.3663 -11282.1 81.3163 -66.6397 66.1879 -12827.6 GPRESSURE: 3005200 1138.6 188.609 60.777 64.0493 919.983 114.261 42.8125 75.4944 -729.627 PRESSAVG: 3005200 817.099 9.56461 -89.9175 9.56461 419.771 31.5667 -70.1571 24.7175 -1198.46 GPRESSAVG: 3005200 821.868 13.7613 -94.9559 8.81346 425.307 22.724 -68.5106 24.5068 -1201.56 ENERGY: 3005200 6322.4244 12241.2313 5020.0459 252.6765 -113306.7889 1320.1293 2.3398 0.0000 35263.3739 -52884.5678 308.9558 -88147.9417 -52695.4813 309.7827 -11751.8579 442.9861 456581.0102 12.8035 15.2040 SMD 3005300 -15.4003 -5.64041 -24.2653 0 0 -142.333 PRESSURE: 3005300 -11704 102.92 -132.757 102.92 -12128.8 242.299 -120.795 223.125 -13362.3 GPRESSURE: 3005300 553.901 33.4689 -85.337 50.0873 56.5788 246.493 -0.238309 143.9 -1011.21 PRESSAVG: 3005300 697.025 -98.0613 -14.8555 -98.0613 392.448 75.7852 -2.26387 59.4059 -1119.34 GPRESSAVG: 3005300 694.779 -96.1052 -6.87335 -109.726 385.765 72.6084 -0.742725 60.5283 -1105.35 ENERGY: 3005300 6540.4418 12260.1407 4992.0661 260.1143 -113389.3279 1333.8836 2.1249 0.0000 35011.5271 -52989.0293 306.7492 -88000.5564 -52806.4989 309.4109 -12398.3445 -133.5775 456136.8797 -9.9557 -8.2686 SMD 3005400 -15.8684 -5.35817 -24.6449 0 0 -10.793 PRESSURE: 3005400 -11628.5 -440.381 -145.177 -440.381 -12143.5 312.048 -138.158 300.176 -13303.5 GPRESSURE: 3005400 640.196 -230.887 -283.963 -354.914 -35.0418 92.1223 -148.49 165.456 -1219.2 PRESSAVG: 3005400 757.326 -97.4881 -30.0138 -97.4881 268.129 111.302 -19.2016 97.2951 -960.597 GPRESSAVG: 3005400 760.328 -100.629 -36.4196 -94.2394 272.023 115.805 -17.8849 89.1691 -973.505 ENERGY: 3005400 6421.1264 12337.5628 5008.0467 253.4291 -113350.7978 1122.4988 1.2860 0.0000 35282.3467 -52924.5013 309.1220 -88206.8479 -52739.1915 309.2585 -12358.5212 -204.6824 457391.2470 21.6193 19.6154 SMD 3005500 -15.655 -5.25696 -24.2631 0 0 -143.79 PRESSURE: 3005500 -11456.4 -18.3286 127.135 -18.3286 -11791.4 -53.5659 146.681 -61.2706 -12792 GPRESSURE: 3005500 815.192 -90.3722 -8.33456 97.3676 300.345 126.168 -8.69425 46.4782 -751.372 PRESSAVG: 3005500 775.218 -58.3388 -34.4469 -58.3388 269.544 57.5739 -24.0899 48.9846 -993.133 GPRESSAVG: 3005500 775.203 -47.6835 -39.1416 -59.053 264.395 57.8821 -22.653 47.9977 -988.712 ENERGY: 3005500 6349.6781 12357.0549 5077.3524 245.4899 -113703.5503 1401.7670 1.6179 0.0000 35360.9487 -52909.6414 309.8106 -88270.5901 -52722.2876 309.7177 -12013.2606 121.3882 457382.0977 17.2096 16.9620 SMD 3005600 -15.1144 -5.27122 -23.8426 0 0 -290.209 PRESSURE: 3005600 -12278.1 -260.352 26.6397 -260.352 -12088.1 198.669 42.159 179.525 -13708.7 GPRESSURE: 3005600 464.71 -304.37 94.8268 -190.506 233.921 268.205 79.775 96.7359 -1741.76 PRESSAVG: 3005600 921.817 -139.499 -12.9153 -139.499 272.769 121.702 7.016 107.987 -1178.78 GPRESSAVG: 3005600 913.46 -156.316 -8.14814 -135.266 279.614 127.899 5.78004 111.25 -1175.04 ENERGY: 3005600 6532.8104 12244.1457 5043.6718 256.3875 -113716.3581 1448.5956 1.8164 0.0000 35272.1527 -52916.7779 309.0327 -88188.9306 -52732.5028 309.9873 -12691.6196 -347.7106 456852.0566 5.2688 6.0121 SMD 3005700 -15.6315 -5.6124 -24.4359 0 0 -84.4585 PRESSURE: 3005700 -11017.9 -29.1474 -72.0501 -29.1474 -11621.5 163.142 -59.804 132.527 -12855.9 GPRESSURE: 3005700 1256.02 -17.1873 93.6136 -139.389 645.039 33.1345 -40.6523 112.784 -1013.53 PRESSAVG: 3005700 783.683 -65.5886 -51.197 -65.5886 307.275 33.3512 -38.2268 8.54928 -1134 GPRESSAVG: 3005700 783.684 -52.0647 -45.6622 -65.6455 303.823 37.5505 -49.1138 23.4972 -1142.59 ENERGY: 3005700 6313.5064 12277.7185 4994.8794 247.2973 -113278.4688 1302.7685 3.4619 0.0000 35310.1934 -52828.6434 309.3660 -88138.8368 -52638.5458 309.3683 -11831.7535 295.8423 457572.7446 -14.3474 -18.3618 SMD 3005800 -15.3226 -5.31636 -24.0242 0 0 -227.818 PRESSURE: 3005800 -11514.7 -41.5718 -79.4717 -41.5718 -10948.4 203.544 -71.995 187.076 -13586.4 GPRESSURE: 3005800 777.927 -151.472 -129.378 -73.9447 889.804 161.795 248.791 69.5463 -1247.82 PRESSAVG: 3005800 890.248 -76.8428 -74.8499 -76.8428 276.497 76.3889 -68.6565 50.561 -1147.79 GPRESSAVG: 3005800 889.026 -71.1918 -82.391 -73.2116 276.188 74.7189 -66.1039 36.3061 -1134.05 ENERGY: 3005800 6486.3702 12236.0897 5019.5733 254.0695 -113786.5962 1554.1152 0.9222 0.0000 35508.1932 -52727.2629 311.1007 -88235.4560 -52542.4424 310.6980 -12016.5080 139.9706 457078.7533 6.3185 10.3881 SMD 3005900 -15.3312 -5.66828 -24.4098 0 0 -94.2034 PRESSURE: 3005900 -11419.7 106.191 -144.937 106.191 -11684 31.3191 -135.74 11.3486 -13467.4 GPRESSURE: 3005900 788.949 -165.402 -36.3782 -14.7401 301.988 -104.57 9.48901 125.459 -1020.6 PRESSAVG: 3005900 776.705 -31.4981 25.4559 -31.4981 400.781 99.5229 33.5885 78.9447 -1231.56 GPRESSAVG: 3005900 781.661 -33.017 21.7979 -38.1582 400.476 92.485 38.2681 82.2095 -1234.73 ENERGY: 3005900 6408.4261 12353.1584 5063.8010 268.5484 -113542.4672 1345.5600 1.5462 0.0000 35333.4158 -52768.0112 309.5694 -88101.4270 -52575.7597 311.4145 -12190.3885 23.4446 458131.2142 -18.0242 -17.5293 SMD 3006000 -15.536 -5.92499 -23.9477 0 0 -255.101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3006000 -11495.7 268.039 -110.195 268.039 -11781.9 153.142 -106.395 134.987 -13505.7 GPRESSURE: 3006000 704.51 102.811 1.75651 70.6252 200.027 18.6238 31.4161 267.234 -945.059 PRESSAVG: 3006000 816.694 -24.4389 -80.1375 -24.4389 270.97 18.8341 -71.3643 -0.357623 -981.093 GPRESSAVG: 3006000 815.007 -42.519 -74.6734 -19.646 273.025 30.9371 -73.6937 -16.0493 -994.715 TIMING: 3006000 CPU: 40072.1, 0.0229394/step Wall: 40072.1, 0.0229394/step, 27.1004 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3006000 6493.7670 12271.1710 5021.8289 235.7581 -113437.3350 1197.7443 1.0904 0.0000 35365.9970 -52849.9783 309.8549 -88215.9752 -52657.4822 309.6960 -12261.0924 -13.5071 458628.2571 35.5237 31.1056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3006000 WRITING COORDINATES TO DCD FILE AT STEP 3006000 WRITING COORDINATES TO RESTART FILE AT STEP 3006000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3006000 FINISHED WRITING RESTART VELOCITIES SMD 3006100 -15.3409 -5.96449 -24.2427 0 0 -152.967 PRESSURE: 3006100 -11446.3 -86.4251 -43.6981 -86.4251 -12069.5 -37.5379 -38.9745 -54.9322 -13893.7 GPRESSURE: 3006100 474.994 125.387 -175.755 16.733 -13.4629 -45.2965 -151.743 221.704 -1419.85 PRESSAVG: 3006100 833.232 -9.12243 -49.3484 -9.12243 340.277 34.2259 -43.9096 14.0299 -1247.58 GPRESSAVG: 3006100 825.413 2.71969 -44.7507 -15.3238 342.013 31.1511 -46.0938 27.0806 -1238.66 ENERGY: 3006100 6515.5527 12322.7372 5006.8529 255.7027 -113311.9494 1045.1378 1.7278 0.0000 35333.0226 -52831.2157 309.5660 -88164.2382 -52640.2521 309.7813 -12469.8464 -319.4389 457815.9017 -24.6910 -23.7452 SMD 3006200 -15.3101 -5.86902 -24.37 0 0 -109.082 PRESSURE: 3006200 -11064.1 -58.5226 -100.862 -58.5226 -11161.7 -0.967792 -92.6617 -11.5905 -12863.6 GPRESSURE: 3006200 708.943 69.3655 -98.6538 61.3047 651.524 76.2915 -60.7189 -18.9548 -1021.59 PRESSAVG: 3006200 686.678 -12.8856 -57.7512 -12.8856 483.571 -3.74934 -52.1901 -17.8528 -1160.99 GPRESSAVG: 3006200 689.695 -13.8717 -70.2025 -13.2747 485.582 -9.20095 -54.0131 -10.6389 -1164.79 ENERGY: 3006200 6438.1231 12256.4045 4989.4246 248.4685 -113252.4685 1134.4365 1.9109 0.0000 35381.6126 -52802.0877 309.9917 -88183.7003 -52621.4641 310.2282 -11696.4811 112.9598 457421.0847 3.0864 3.4957 SMD 3006300 -15.15 -5.75948 -24.7315 0 -0 16.1479 PRESSURE: 3006300 -10857.1 38.3971 4.69557 38.3971 -11907.9 -138.203 14.534 -161.183 -13354.7 GPRESSURE: 3006300 694.827 123.368 -13.7284 258.727 138.809 -194.182 -116.957 169.795 -1449.13 PRESSAVG: 3006300 816.246 0.348494 -54.2878 0.348494 468.893 -35.0197 -45.9296 -52.9828 -1244.37 GPRESSAVG: 3006300 827.91 0.030305 -40.8602 9.89884 461.79 -40.066 -47.8431 -60.6944 -1238.2 ENERGY: 3006300 6447.3659 12290.2758 5065.5231 248.0574 -113457.0417 1276.4107 1.5218 0.0000 35363.5890 -52764.2978 309.8338 -88127.8869 -52579.5251 310.4331 -12039.9045 -205.1653 456993.5282 13.5908 17.1667 SMD 3006400 -14.7757 -5.23663 -24.6496 0 0 -12.6616 PRESSURE: 3006400 -11575.6 59.8356 74.9235 59.8356 -11549.3 -114.38 78.6513 -127.902 -13271 GPRESSURE: 3006400 603.342 175.627 48.557 79.9862 575.331 -51.4458 16.7661 -17.5953 -1154.58 PRESSAVG: 3006400 701.019 92.7373 -40.3067 92.7373 437.218 82.5028 -31.6295 64.76 -1109.14 GPRESSAVG: 3006400 702.045 89.8679 -36.616 94.0641 435.384 89.3608 -29.6768 80.0676 -1105.08 ENERGY: 3006400 6499.1136 12285.1068 5041.1733 235.0815 -113279.9052 1042.1698 0.9898 0.0000 35454.8171 -52721.4535 310.6331 -88176.2705 -52531.1211 310.4984 -12131.9691 8.0316 457473.1031 9.7005 10.7829 SMD 3006500 -15.233 -5.48495 -24.3521 0 0 -116.357 PRESSURE: 3006500 -11588.3 224.306 -319.743 224.306 -11839.1 361.721 -306.842 350.161 -13569 GPRESSURE: 3006500 662.429 89.6049 -242.573 124.623 512.885 324.031 -246.212 172.815 -1446.78 PRESSAVG: 3006500 606.01 44.5846 -96.9545 44.5846 526.242 1.41927 -90.624 -10.0123 -1059.76 GPRESSAVG: 3006500 605.129 35.8353 -104.518 42.2439 538.618 5.72478 -80.7918 -22.1843 -1064.55 ENERGY: 3006500 6405.5292 12311.9518 5068.5539 248.3718 -113097.0106 1030.3089 0.8712 0.0000 35212.7649 -52818.6590 308.5123 -88031.4239 -52626.2118 309.9048 -12332.1526 -90.4874 457037.5582 24.1631 26.3995 SMD 3006600 -15.056 -5.77254 -24.6797 0 0 -2.87768 PRESSURE: 3006600 -11417.5 335.855 -63.9691 335.855 -11225.7 -216.308 -58.8706 -224.637 -13115.4 GPRESSURE: 3006600 932.737 165.748 -65.9791 122.904 907.69 -286.394 -49.8868 -202.556 -724.952 PRESSAVG: 3006600 719.735 0.394113 37.5767 0.394113 500.403 43.0043 44.6628 34.4189 -1151.13 GPRESSAVG: 3006600 723.473 6.92554 38.0978 -7.07443 497.331 47.6273 38.8516 22.5502 -1152.13 ENERGY: 3006600 6388.7135 12240.3675 5047.2729 238.2012 -112979.8127 927.1250 1.1047 0.0000 35338.1497 -52798.8782 309.6109 -88137.0279 -52606.6993 309.1793 -11919.5419 371.8248 455888.7674 23.0023 22.8924 SMD 3006700 -15.2621 -5.42149 -24.6815 0 0 -2.61973 PRESSURE: 3006700 -12074.8 351.195 57.4931 351.195 -12199.9 -276.096 66.6365 -283.647 -13930.4 GPRESSURE: 3006700 566.023 173.904 -201.943 207.235 33.2755 -206.718 30.3479 -81.4211 -1411.4 PRESSAVG: 3006700 793.236 103.169 96.0127 103.169 347.777 47.544 103.661 38.3957 -1206.7 GPRESSAVG: 3006700 792.402 100.025 98.3371 100.56 341.657 31.8254 104.282 48.8229 -1202.03 ENERGY: 3006700 6507.6827 12351.5881 5087.9315 237.1242 -113196.2664 932.1720 1.1916 0.0000 35197.3275 -52881.2488 308.3771 -88078.5763 -52694.1210 309.0141 -12735.0153 -270.7014 456258.1719 -21.8947 -22.6568 SMD 3006800 -15.2227 -5.39156 -24.187 0 0 -174.746 PRESSURE: 3006800 -11832.3 175.095 381.58 175.095 -11592.6 -35.6481 394.145 -54.6313 -13597.8 GPRESSURE: 3006800 689.784 166.7 119.474 -5.44688 468.314 44.7702 3.1976 -132.125 -1128.42 PRESSAVG: 3006800 775.479 80.9466 86.8079 80.9466 411.548 -98.0084 98.5859 -111.195 -1154.89 GPRESSAVG: 3006800 776.293 83.4377 81.5886 87.7205 405.405 -88.5705 94.235 -103.571 -1165.01 ENERGY: 3006800 6389.5414 12387.8360 5078.8788 247.8139 -113454.4069 1198.2623 1.7801 0.0000 35287.9422 -52862.3520 309.1710 -88150.2942 -52674.6456 310.0410 -12340.8999 9.8911 456754.5855 10.7117 5.5614 SMD 3006900 -15.2403 -5.9369 -24.3976 0 0 -101.921 PRESSURE: 3006900 -11313.6 -100.902 70.1624 -100.902 -10908.2 70.4421 80.7917 61.1916 -12926.9 GPRESSURE: 3006900 955.388 -84.6932 -32.2807 -142.137 1017.36 196.254 -51.1742 10.3151 -994.924 PRESSAVG: 3006900 811.557 88.0071 85.085 88.0071 466.597 42.8221 96.2212 29.0599 -1212.07 GPRESSAVG: 3006900 797.674 96.7983 78.5134 89.3116 464.176 38.7036 99.3666 18.4865 -1211.94 ENERGY: 3006900 6346.2315 12402.5318 5026.6459 236.0713 -113534.3088 1411.9721 1.8152 0.0000 35361.1646 -52747.8764 309.8125 -88109.0410 -52562.0445 309.7514 -11716.2528 325.9414 457071.0746 22.0286 16.6352 SMD 3007000 -14.9322 -5.80683 -24.2902 0 0 -139.597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3007000 -11930.5 -8.48754 -51.525 -8.48754 -11370.9 -346.36 -41.1014 -354.35 -13263 GPRESSURE: 3007000 557.328 -79.1402 -58.8132 59.3707 302.409 -195.489 0.576155 -210.52 -1361.37 PRESSAVG: 3007000 708.24 -27.2207 36.0651 -27.2207 450.267 -15.127 45.5158 -23.6241 -1168.02 GPRESSAVG: 3007000 715.012 -42.7805 41.4683 -33.2519 462.576 -8.89355 49.4192 -15.4764 -1178.08 TIMING: 3007000 CPU: 40095, 0.022992/step Wall: 40095, 0.022992/step, 27.156 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3007000 6357.1066 12311.8301 5116.6097 227.3691 -113591.0250 1262.6059 1.5536 0.0000 35524.7022 -52789.2477 311.2453 -88313.9499 -52594.6147 310.3344 -12188.1353 -167.2096 457235.0924 -3.1723 -0.1641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3007000 WRITING COORDINATES TO DCD FILE AT STEP 3007000 WRITING COORDINATES TO RESTART FILE AT STEP 3007000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3007000 FINISHED WRITING RESTART VELOCITIES SMD 3007100 -15.0912 -5.66638 -24.2574 0 0 -151.31 PRESSURE: 3007100 -11294.1 -99.1422 210.574 -99.1422 -11055.3 192.965 216.99 182.398 -13114.9 GPRESSURE: 3007100 1348.15 -56.934 170.677 141.468 864.352 194.709 171.765 176.872 -725.662 PRESSAVG: 3007100 682.53 -6.91063 37.2462 -6.91063 570.027 6.82076 46.5737 -2.82325 -1185.9 GPRESSAVG: 3007100 686.647 -3.99849 41.8264 -4.05574 567.488 7.75596 49.9467 -10.5913 -1175.69 ENERGY: 3007100 6451.6274 12280.7114 5115.9018 253.5640 -113497.4477 1420.6461 2.6721 0.0000 35122.8282 -52849.4967 307.7244 -87972.3248 -52662.2209 310.0450 -11821.4294 495.6121 455986.6437 22.2181 26.1470 SMD 3007200 -15.3755 -5.68201 -24.2212 0 0 -164.264 PRESSURE: 3007200 -11549.8 12.9544 118.914 12.9544 -11937.8 285.27 123.7 272.35 -13201.2 GPRESSURE: 3007200 798.951 13.5576 141.736 43.4483 346.882 74.9706 99.154 61.9647 -1149.86 PRESSAVG: 3007200 773.745 36.938 -17.5539 36.938 464.868 22.9422 -13.254 10.6901 -1198.33 GPRESSAVG: 3007200 767.161 48.0537 -14.3963 37.4185 466.158 23.7344 -16.7467 6.12502 -1195.75 ENERGY: 3007200 6386.2722 12226.1153 5162.2972 237.6332 -113477.0524 1228.8950 2.1427 0.0000 35353.2701 -52880.4267 309.7434 -88233.6968 -52693.0440 310.0447 -12229.5986 -1.3418 455688.3201 13.4269 12.5245 LDB: ============= START OF LOAD BALANCING ============== 40107.3 LDB: ============== END OF LOAD BALANCING =============== 40107.3 SMD 3007300 -15.6344 -5.1126 -24.3241 0 0 -128.838 PRESSURE: 3007300 -11473.7 78.6458 -249.142 78.6458 -11789 98.2551 -239.937 81.7204 -13015.5 GPRESSURE: 3007300 1007.77 100.738 -59.3514 -18.6324 664.616 -20.7417 -71.6392 -99.4905 -1037.13 PRESSAVG: 3007300 793.257 80.1997 33.9558 80.1997 428.438 60.3453 39.7437 45.9059 -1249.91 GPRESSAVG: 3007300 799.587 73.1992 28.5832 80.6479 439.068 61.4549 36.7237 56.9394 -1254.54 ENERGY: 3007300 6288.2103 12295.4217 5061.6676 230.7332 -113375.8800 1239.8155 2.1982 0.0000 35322.7917 -52935.0417 309.4763 -88257.8334 -52744.2189 309.8774 -12092.7504 211.7505 456144.3361 -9.4047 -5.2959 LDB: ============= START OF LOAD BALANCING ============== 40109.6 LDB: TIME 40109.6 LOAD: AVG 1.51923 MAX 1.56593 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23527 LDB: TIME 40109.6 LOAD: AVG 1.51923 MAX 1.56593 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23527 LDB: ============== END OF LOAD BALANCING =============== 40109.6 SMD 3007400 -15.4475 -5.04779 -24.7525 0 -0 19.6115 PRESSURE: 3007400 -11418.9 138.335 35.7176 138.335 -11142.9 8.44932 38.9671 -15.7279 -13232.9 GPRESSURE: 3007400 1044.01 186.677 143.081 338.532 1081.56 -241.856 307.385 -4.62872 -1076.81 PRESSAVG: 3007400 849.644 -92.805 13.2765 -92.805 441.312 -1.21727 19.9472 -20.9149 -1242.37 GPRESSAVG: 3007400 840.238 -99.2674 8.2012 -94.8653 433.526 7.53157 24.5097 -33.0852 -1234.89 ENERGY: 3007400 6362.8262 12286.0852 5098.7196 251.1151 -113361.6592 1295.8739 4.4984 0.0000 35176.2406 -52886.3001 308.1923 -88062.5407 -52704.2391 308.7027 -11931.5650 349.5875 455697.1860 16.1967 12.9574 SMD 3007500 -15.3237 -4.94245 -24.6399 0 0 -19.835 PRESSURE: 3007500 -11227.7 42.5213 24.2757 42.5213 -11852 136.01 24.0875 116.589 -13040.1 GPRESSURE: 3007500 994.674 149.691 172.472 157.529 256.497 20.7105 143.149 5.25204 -1031.25 PRESSAVG: 3007500 864.182 64.2457 117.907 64.2457 395.739 92.5681 119.093 69.2105 -1277.26 GPRESSAVG: 3007500 860.06 69.7554 111.3 71.4547 391.236 78.4891 117.583 75.3166 -1286.25 ENERGY: 3007500 6354.3869 12334.8231 5069.3668 254.3934 -113435.0852 1262.9195 3.2992 0.0000 35361.3077 -52794.5887 309.8138 -88155.8964 -52612.2338 309.5216 -12039.9324 73.3073 456243.0331 -5.7786 -11.6523 SMD 3007600 -15.0331 -5.06467 -24.4359 0 0 -91.0466 PRESSURE: 3007600 -11822.3 464.823 -97.2277 464.823 -12083.3 -55.2502 -99.5261 -63.9443 -13238.4 GPRESSURE: 3007600 197.76 264.142 -37.8126 249.819 146.664 -65.8895 -59.7807 -299.825 -1250.03 PRESSAVG: 3007600 848.521 15.9548 27.2497 15.9548 369.783 -111.013 28.0414 -125.543 -1122.07 GPRESSAVG: 3007600 846.428 11.4316 40.2898 16.5986 374.519 -108.654 40.0462 -122.968 -1115.73 ENERGY: 3007600 6473.5122 12184.9281 5023.2761 245.7983 -113132.3353 993.5778 1.8798 0.0000 35335.4587 -52873.9043 309.5873 -88209.3629 -52696.1030 309.7279 -12381.3456 -301.8674 456247.4200 32.0787 35.0730 SMD 3007700 -15.3213 -5.06768 -24.2895 0 0 -142.272 PRESSURE: 3007700 -11635.5 154.254 57.6854 154.254 -11759.1 -225.987 65.3446 -234.551 -13474.9 GPRESSURE: 3007700 116.67 155.617 -9.91808 119.925 147.052 -209.271 -135.938 -340.82 -1522.46 PRESSAVG: 3007700 851.989 84.7487 -7.21533 84.7487 320.899 -80.8396 -3.55941 -89.7573 -1136.21 GPRESSAVG: 3007700 860.423 79.4834 -9.70578 81.1824 312.851 -79.1739 -20.5851 -87.8436 -1134.33 ENERGY: 3007700 6372.1640 12338.1254 5049.5492 232.3818 -113190.4343 1225.8447 0.9729 0.0000 35046.7567 -52924.6396 307.0579 -87971.3963 -52736.8257 309.9912 -12289.8198 -419.5805 458026.8310 12.2271 12.9808 SMD 3007800 -15.5066 -4.82345 -24.596 0 0 -36.1223 PRESSURE: 3007800 -10950 -63.2119 -178.935 -63.2119 -12045.1 -538.38 -163.16 -545.897 -12726.1 GPRESSURE: 3007800 964.874 -99.8242 -47.3332 136.855 254.422 -195.845 -37.8944 -382.986 -535.912 PRESSAVG: 3007800 686.643 -18.498 -3.42055 -18.498 407.442 -83.7317 12.6576 -93.7042 -1099.82 GPRESSAVG: 3007800 694.035 -0.842842 -3.40613 -19.4129 414.705 -84.1114 19.9586 -100.972 -1095.13 ENERGY: 3007800 6357.9544 12251.2566 5094.2554 235.2342 -113702.2585 1491.4661 1.9149 0.0000 35300.6285 -52969.5482 309.2822 -88270.1768 -52778.2009 308.9530 -11907.0669 227.7945 456978.4910 -1.9112 4.5382 SMD 3007900 -15.3761 -5.07947 -24.6793 0 0 -7.54247 PRESSURE: 3007900 -10981.8 -352.891 9.68685 -352.891 -11841.9 -298.105 22.4298 -305.895 -13228.7 GPRESSURE: 3007900 1200.02 -239.008 198.633 -351.542 571.496 -59.4765 102.776 -96.4833 -812.136 PRESSAVG: 3007900 812.99 -42.5552 21.9104 -42.5552 307.383 -54.4317 34.517 -66.7386 -1140.01 GPRESSAVG: 3007900 814.692 -52.5518 23.8547 -42.9986 310.495 -53.9275 30.4188 -61.8585 -1143.22 ENERGY: 3007900 6292.5891 12224.3975 5073.6641 247.1384 -113456.9822 1228.8822 1.4843 0.0000 35465.1815 -52923.6451 310.7239 -88388.8266 -52735.5014 309.8435 -12017.4893 319.7949 455905.7999 -6.5466 -6.0101 SMD 3008000 -15.3408 -5.52558 -24.4108 0 0 -101.15 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3008000 -11139.5 -42.1762 -94.8034 -42.1762 -12142.2 63.1612 -82.7503 53.4489 -13352.9 GPRESSURE: 3008000 945.682 40.6902 -186.981 -10.4226 319.486 201.909 -133.594 -31.7908 -955.537 PRESSAVG: 3008000 781.788 -102.484 -32.8057 -102.484 191.508 -16.5074 -21.537 -26.7218 -1036.55 GPRESSAVG: 3008000 778.152 -105.557 -41.7701 -97.7722 190.828 -21.1467 -22.5116 -21.194 -1038.77 TIMING: 3008000 CPU: 40118.2, 0.0231328/step Wall: 40118.2, 0.0231328/step, 27.316 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3008000 6340.4761 12385.3010 5078.5506 254.8538 -113351.9515 1219.1732 1.4520 0.0000 35172.7676 -52899.3771 308.1619 -88072.1447 -52708.6599 309.5517 -12211.5488 103.2100 456803.3761 -21.0838 -23.2623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3008000 WRITING COORDINATES TO DCD FILE AT STEP 3008000 WRITING COORDINATES TO RESTART FILE AT STEP 3008000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3008000 FINISHED WRITING RESTART VELOCITIES SMD 3008100 -15.4037 -5.52974 -24.419 0 0 -98.6638 PRESSURE: 3008100 -11388.5 -196.985 -428.679 -196.985 -11857.8 -153.326 -408.454 -155.247 -12893.1 GPRESSURE: 3008100 1039.78 -103.128 -527.251 -234.944 724.18 11.2605 -289.601 -124.049 -909.83 PRESSAVG: 3008100 793.466 -70.8057 -19.4895 -70.8057 249.26 -39.6846 -3.86614 -42.1558 -1044.1 GPRESSAVG: 3008100 791.669 -62.061 -24.0498 -77.7446 247.359 -47.3991 6.18062 -53.8388 -1050.75 ENERGY: 3008100 6382.9112 12285.3325 5114.1950 223.2192 -113500.3501 1370.6609 2.1399 0.0000 35231.6625 -52890.2289 308.6779 -88121.8914 -52698.5917 309.4160 -12046.4615 284.7088 456840.0840 -0.4586 -3.9063 SMD 3008200 -15.2157 -4.90434 -24.3786 0 0 -113.031 PRESSURE: 3008200 -11618.8 -156.108 -120.397 -156.108 -12545 -66.6779 -102.925 -76.9833 -13399.4 GPRESSURE: 3008200 552.924 -78.4982 -146.774 -331.309 -86.4369 9.73348 34.6566 -178.354 -1291.03 PRESSAVG: 3008200 781.691 -105.796 42.0991 -105.796 226.149 -47.9502 60.7846 -53.2529 -1010.01 GPRESSAVG: 3008200 780.516 -106.908 44.3284 -117.301 217.326 -35.8281 50.0436 -51.2925 -1007.48 ENERGY: 3008200 6456.1096 12229.6058 5098.1307 243.5992 -113348.5149 1277.9801 2.0646 0.0000 35171.6694 -52869.3555 308.1523 -88041.0249 -52686.5505 309.4626 -12521.1079 -274.8486 456840.6936 -0.7222 -3.2134 SMD 3008300 -15.189 -4.82524 -24.4882 0 0 -75.3294 PRESSURE: 3008300 -10975.8 -364.527 -211.48 -364.527 -11657.7 -163.258 -198.662 -177.878 -12802.1 GPRESSURE: 3008300 972.353 -358.266 -122.691 -119.319 498.229 -124.242 -43.647 -90.4631 -666.039 PRESSAVG: 3008300 882.981 -63.7486 -67.8754 -63.7486 249.386 -35.9322 -55.9907 -47.7888 -1160.79 GPRESSAVG: 3008300 872.298 -66.6987 -63.4434 -54.1233 253.612 -39.4138 -47.1176 -45.7126 -1159.44 ENERGY: 3008300 6354.5972 12416.7010 5089.2595 237.5063 -113523.7935 1323.1911 1.8756 0.0000 35256.3485 -52844.3142 308.8942 -88100.6627 -52653.3528 309.7541 -11811.8389 268.1811 456271.6543 -9.4749 -11.1770 SMD 3008400 -15.5874 -4.96301 -24.3917 0 0 -109.188 PRESSURE: 3008400 -11222.2 -386.973 -100.46 -386.973 -11902.1 -273.521 -89.694 -282.661 -13641.8 GPRESSURE: 3008400 724.246 -261.692 -49.1335 -217.946 -77.7262 -342.337 -49.5612 -367.97 -1300.68 PRESSAVG: 3008400 838.894 -130.094 -6.25787 -130.094 168.424 -130.652 4.76809 -139.315 -1023.28 GPRESSAVG: 3008400 846.084 -132.687 -11.2069 -129.068 164.658 -127.148 0.973788 -137.857 -1023.06 ENERGY: 3008400 6343.9398 12328.7783 5070.4155 244.4738 -113064.4216 1000.6027 1.6914 0.0000 35252.0446 -52822.4754 308.8565 -88074.5199 -52630.0837 310.0998 -12255.3242 -218.0518 457086.7319 -5.3221 -4.1042 SMD 3008500 -15.8577 -5.28077 -24.2959 0 0 -142.803 PRESSURE: 3008500 -11263.8 -261.196 132.172 -261.196 -12075.8 -297.169 144.053 -305.005 -13647.6 GPRESSURE: 3008500 679.424 -230.022 147.183 -104.309 -176.893 -253.448 144.66 -190.585 -1529.97 PRESSAVG: 3008500 833.355 -197.687 25.6529 -197.687 290.255 -47.1818 37.7679 -56.3441 -1134.4 GPRESSAVG: 3008500 835.193 -197.991 21.9055 -195.186 295.144 -52.7778 41.8496 -54.9679 -1136.55 ENERGY: 3008500 6618.0664 12205.3851 5082.6406 259.0066 -113037.9894 965.2772 1.4159 0.0000 35087.2148 -52818.9827 307.4124 -87906.1975 -52636.2099 309.1484 -12329.0793 -342.4806 457037.2273 -3.5979 -2.0700 SMD 3008600 -15.6836 -5.22143 -24.1102 0 0 -207.684 PRESSURE: 3008600 -10850.9 -340.636 -2.84052 -340.636 -11655.2 -263.101 9.16544 -268.694 -13015.4 GPRESSURE: 3008600 974.164 -129.868 146.972 -42.7422 587.759 -234.606 -50.8162 -92.6537 -856.557 PRESSAVG: 3008600 824.518 -115.574 81.8159 -115.574 227.735 -25.7535 93.7359 -31.9402 -1035.83 GPRESSAVG: 3008600 828.034 -115.265 90.6606 -119.359 238.456 -24.0023 86.7821 -24.4902 -1038.69 ENERGY: 3008600 6323.9194 12197.9306 5052.2076 265.3700 -113417.6441 1337.3614 1.0596 0.0000 35324.2716 -52915.5238 309.4893 -88239.7954 -52730.9497 309.5587 -11840.5116 235.1218 456408.3025 5.4729 9.2673 SMD 3008700 -15.9815 -5.07948 -24.7207 0 -0 4.07851 PRESSURE: 3008700 -11209.8 -316.295 250.099 -316.295 -11935 87.6602 262.734 72.0998 -13077.8 GPRESSURE: 3008700 952.112 -288.846 211.641 -159.088 234.115 22.1521 37.4737 77.574 -1069.49 PRESSAVG: 3008700 865.575 -217.641 48.8895 -217.641 278.11 -32.1825 62.8221 -40.502 -1153 GPRESSAVG: 3008700 863.306 -209.74 53.1571 -218.825 271.358 -35.286 54.7858 -60.8337 -1148.89 ENERGY: 3008700 6399.7004 12288.0924 5060.9110 259.5176 -113599.5721 1477.3117 1.8472 0.0000 35242.9882 -52869.2036 308.7771 -88112.1918 -52685.7032 310.1991 -12074.1906 38.9138 456660.9118 -3.1060 -4.7408 SMD 3008800 -15.9097 -4.75669 -24.7599 0 -0 17.3391 PRESSURE: 3008800 -11339 -216.464 521.843 -216.464 -11977.2 -140.039 533.686 -155.194 -13286.6 GPRESSURE: 3008800 1000.53 -168.555 166.621 -68.4619 226.417 -21.9306 444.847 32.2238 -1232.68 PRESSAVG: 3008800 838.188 -203.608 104.937 -203.608 245.112 -76.5692 116.924 -91.5905 -1182.04 GPRESSAVG: 3008800 834.815 -211.431 104.142 -207.594 249.911 -71.0565 121.618 -82.826 -1175.51 ENERGY: 3008800 6583.2851 12229.5507 5044.8745 264.6011 -113633.1358 1334.7511 2.0753 0.0000 35305.0365 -52868.9616 309.3208 -88173.9980 -52697.0646 310.9644 -12200.9116 -1.9093 456150.6996 -32.9130 -30.2610 SMD 3008900 -16.0393 -4.57046 -24.3675 0 0 -119.344 PRESSURE: 3008900 -11365.4 -432.178 530.419 -432.178 -12533.4 -399.264 543.303 -418.347 -13502.9 GPRESSURE: 3008900 813.519 -8.40076 324.457 -79.5305 -354.33 -203.102 363.901 -224.406 -1594.62 PRESSAVG: 3008900 902.537 -145.912 170.442 -145.912 346.908 -67.4119 182.593 -86.6933 -1162.4 GPRESSAVG: 3008900 906.695 -138.018 158.849 -143.547 339.957 -71.0777 186.414 -82.8565 -1153.93 ENERGY: 3008900 6469.0480 12384.8535 5021.9023 236.0391 -113402.0837 1128.3081 2.3884 0.0000 35215.8566 -52943.6878 308.5394 -88159.5444 -52759.7807 309.5373 -12467.2587 -378.4764 456117.6158 29.0138 30.9066 SMD 3009000 -16.7255 -4.48289 -24.287 0 0 -147.64 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3009000 -11432 -206.723 -113.643 -206.723 -11606.8 -68.1625 -90.1347 -106.909 -13275 GPRESSURE: 3009000 944.335 -69.4179 -116.373 -70.077 679.882 -296.795 -328.029 -135.323 -826.596 PRESSAVG: 3009000 846.842 1.28735 35.6419 1.28735 285.363 -37.3374 48.4079 -57.7931 -1147.29 GPRESSAVG: 3009000 856.972 -12.4425 52.6998 10.7375 278.842 -48.9497 48.2281 -66.8697 -1153.29 TIMING: 3009000 CPU: 40141.1, 0.0229272/step Wall: 40141.1, 0.0229272/step, 27.0668 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3009000 6388.9738 12333.3084 5048.7178 255.9617 -113781.2004 1564.5953 2.6979 0.0000 35289.5519 -52897.3936 309.1851 -88186.9455 -52712.8701 310.2506 -12104.5894 265.8736 455544.6061 -5.0276 -5.8257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3009000 WRITING COORDINATES TO DCD FILE AT STEP 3009000 WRITING COORDINATES TO RESTART FILE AT STEP 3009000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3009000 FINISHED WRITING RESTART VELOCITIES SMD 3009100 -16.693 -4.82348 -24.6424 0 0 -24.5294 PRESSURE: 3009100 -11150.5 -637.769 197.677 -637.769 -11542.9 188.844 203.824 180.307 -13420.1 GPRESSURE: 3009100 1129.01 -397.879 142.809 -385.937 601.182 193.283 222.782 79.3709 -1135.1 PRESSAVG: 3009100 853.58 -27.2339 161.524 -27.2339 310.73 -88.1658 172.928 -111.035 -1131.56 GPRESSAVG: 3009100 841.197 -30.3152 161.376 -31.7146 322.067 -79.3501 180.734 -106.629 -1134.85 ENERGY: 3009100 6324.0066 12361.0082 5068.6270 261.0468 -113319.5592 1286.3043 1.9428 0.0000 35169.8801 -52846.7434 308.1366 -88016.6235 -52660.6400 310.1783 -12037.8579 198.3635 456676.7879 10.9174 9.4725 SMD 3009200 -16.15 -4.43736 -24.234 0 0 -166.758 PRESSURE: 3009200 -11499.3 -11.5862 110.595 -11.5862 -11901.7 -191.682 118.092 -199.447 -13664.4 GPRESSURE: 3009200 625.643 64.6928 228.882 158.936 571.989 -148.811 94.9393 -292.075 -1310.8 PRESSAVG: 3009200 869.854 -56.8682 197.745 -56.8682 244.728 -157.047 204.214 -167.437 -1171.32 GPRESSAVG: 3009200 865.499 -58.6142 192.977 -43.587 241.405 -157.337 201.262 -173.061 -1164.06 ENERGY: 3009200 6356.1379 12307.4234 5028.2911 241.6557 -113704.2357 1465.4284 0.5425 0.0000 35420.9304 -52883.8262 310.3362 -88304.7566 -52700.8646 309.4848 -12355.1465 -37.7223 456248.3661 -18.9141 -19.0529 SMD 3009300 -15.7736 -4.93876 -24.8241 0 -0 37.8932 PRESSURE: 3009300 -11102 253.929 70.807 253.929 -11028.6 -141.617 77.8273 -144.08 -13045.1 GPRESSURE: 3009300 928.571 77.3484 50.0325 234.804 1130.69 -1.31163 26.8711 -66.4261 -910.609 PRESSAVG: 3009300 826.01 104.952 191.548 104.952 478.859 -9.86625 197.841 -9.39924 -1202.33 GPRESSAVG: 3009300 831.704 117.547 189.734 85.7222 476.427 -1.58659 190.028 -3.51746 -1209.85 ENERGY: 3009300 6248.5757 12351.2735 5016.0878 240.8348 -113706.6018 1559.1942 0.7119 0.0000 35410.1119 -52879.8120 310.2414 -88289.9239 -52685.0143 309.7775 -11725.2413 382.8834 457369.5319 34.1795 32.7594 SMD 3009400 -15.2999 -4.94073 -24.4849 0 0 -80.2736 PRESSURE: 3009400 -11342.2 -89.4991 476.946 -89.4991 -11638.2 -369.716 487.99 -380.798 -13259.1 GPRESSURE: 3009400 656.922 -116.018 22.8269 -21.6842 417.119 -277.924 209.089 -194.817 -1366.79 PRESSAVG: 3009400 779.569 106.848 106.058 106.848 472.263 -129.176 115.632 -133.675 -1193.51 GPRESSAVG: 3009400 781.228 102.048 98.4489 113.265 463.376 -135.948 123.736 -128.126 -1189.96 ENERGY: 3009400 6403.9161 12421.2533 5016.1971 255.3312 -113501.7462 1321.0406 0.9317 0.0000 35213.9604 -52869.1159 308.5228 -88083.0763 -52683.3965 310.2536 -12079.8329 -97.5818 457151.4074 19.4410 18.2156 SMD 3009500 -15.1175 -4.99753 -24.7791 0 -0 21.5572 PRESSURE: 3009500 -11119.2 20.9545 136.248 20.9545 -11796.3 255.907 137.556 239.032 -13310.1 GPRESSURE: 3009500 855.406 103.489 -22.7388 102.002 288.024 264.13 40.5282 174.017 -1144.21 PRESSAVG: 3009500 837.116 89.2854 102.253 89.2854 409.279 21.7414 108.864 5.96785 -1192.8 GPRESSAVG: 3009500 836.143 96.8498 108.509 83.8282 417.751 20.6882 100.298 -1.00285 -1193.03 ENERGY: 3009500 6504.7187 12302.9117 4997.4121 258.2239 -113396.9555 1252.8058 1.3340 0.0000 35309.4151 -52770.1343 309.3591 -88079.5494 -52586.8093 310.1484 -12075.1753 -0.2597 456247.5010 17.8641 20.2872 SMD 3009600 -15.3398 -5.05089 -24.6223 0 0 -33.2413 PRESSURE: 3009600 -11159.2 -137.621 101.283 -137.621 -11877.5 -186.653 105.25 -202.873 -13143.4 GPRESSURE: 3009600 834.887 -218.87 44.953 -138.65 320.116 -39.6678 211.496 -130.729 -1129.71 PRESSAVG: 3009600 790.206 -127.096 38.6713 -127.096 367.387 -3.14038 40.0533 -18.7046 -1111.54 GPRESSAVG: 3009600 786.301 -139.352 36.0676 -117.603 370.358 -7.85597 48.2868 -9.35382 -1120.39 ENERGY: 3009600 6335.2036 12280.7073 5051.3114 256.0031 -113226.8075 1233.0909 1.7238 0.0000 35236.3507 -52832.4165 308.7190 -88068.7673 -52643.1108 309.0689 -12060.0118 8.4311 456547.5263 15.3493 12.0899 SMD 3009700 -15.498 -5.49257 -24.1956 0 0 -181.843 PRESSURE: 3009700 -11538.5 -694.005 263.153 -694.005 -12146.8 48.0476 266.932 33.231 -13207.6 GPRESSURE: 3009700 506.139 -424.742 389.427 -364.975 293.578 -10.8796 314.189 72.6195 -1057.31 PRESSAVG: 3009700 788.56 -123.815 96.5736 -123.815 333.026 3.92039 101.325 -13.8447 -1175.6 GPRESSAVG: 3009700 797.472 -114.293 88.4992 -123.646 336.087 17.8669 93.3298 -23.2461 -1177.21 ENERGY: 3009700 6446.2519 12375.0261 5045.5176 290.7296 -113410.7994 1178.5211 4.5342 0.0000 35264.6162 -52805.6026 308.9666 -88070.2188 -52625.6004 309.2558 -12297.6304 -85.8632 456597.5772 -18.0043 -14.5517 SMD 3009800 -15.4291 -5.59077 -23.9629 0 0 -263.013 PRESSURE: 3009800 -10660.3 -315.452 233.032 -315.452 -11827.6 -328.136 236.077 -340.993 -12910.9 GPRESSURE: 3009800 1277.84 -33.3012 123.517 -93.6963 573.193 22.4305 101.09 -213.846 -478.287 PRESSAVG: 3009800 892.698 -190.97 14.6919 -190.97 374.18 -94.1108 20.4062 -106.841 -1238.35 GPRESSAVG: 3009800 885.09 -199.94 13.4026 -192.214 369.882 -96.2493 32.7834 -108.962 -1232.02 ENERGY: 3009800 6477.5776 12400.5569 5030.9098 243.4065 -113403.5339 1233.4865 1.5568 0.0000 35265.2501 -52750.7898 308.9722 -88016.0398 -52563.0655 310.7013 -11799.6039 457.5822 455876.5998 9.5087 7.6511 SMD 3009900 -15.7944 -5.296 -24.1722 0 0 -190.667 PRESSURE: 3009900 -11335.3 -249.54 78.0719 -249.54 -11878.6 32.9482 81.6823 37.4707 -13484 GPRESSURE: 3009900 624.195 -118.034 51.762 -28.6903 371.242 161.06 -50.4971 105.906 -1332.07 PRESSAVG: 3009900 822.08 -146.863 77.1766 -146.863 348.452 -143.819 80.7004 -145.507 -1156.97 GPRESSAVG: 3009900 827.541 -134.99 85.3265 -139.58 343.578 -148.554 70.7739 -132.204 -1162.58 ENERGY: 3009900 6508.3504 12118.5062 5071.7800 258.8792 -113033.2844 1054.4857 1.4664 0.0000 35234.6138 -52785.2027 308.7038 -88019.8164 -52602.1719 308.8740 -12232.6087 -112.2113 457412.5854 4.5196 2.8455 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3010000 -15.8887 -5.30354 -24.3279 0 0 -136.907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3010000 -11056.4 -230.769 402.081 -230.769 -11528 -487.528 395.905 -491.781 -13147.3 GPRESSURE: 3010000 1064.31 -51.2562 88.6007 -78.8987 574.519 -151.43 150.205 -164.797 -1016.73 PRESSAVG: 3010000 877.739 -99.9928 62.2191 -99.9928 468.868 -50.844 60.0955 -53.8093 -1300.49 GPRESSAVG: 3010000 871.696 -96.5949 59.3207 -107.121 467.157 -42.4603 58.912 -64.0261 -1287.49 TIMING: 3010000 CPU: 40164, 0.0228938/step Wall: 40164, 0.0228938/step, 27.0211 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010000 6517.6569 12335.8797 5038.6644 245.2420 -113280.2822 1071.3086 1.0552 0.0000 35303.8941 -52766.5815 309.3108 -88070.4755 -52582.1903 309.0809 -11910.5462 207.3662 456732.5641 15.3731 17.1210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3010000 WRITING COORDINATES TO DCD FILE AT STEP 3010000 WRITING COORDINATES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART VELOCITIES SMD 3010100 -16.1913 -5.48521 -24.1256 0 0 -207.545 PRESSURE: 3010100 -11230.4 -5.13893 356.976 -5.13893 -11660.2 -493.997 356.303 -498.628 -12980.3 GPRESSURE: 3010100 936.795 172.777 -8.24784 100.944 530.977 -134.722 152.435 -82.3029 -846.068 PRESSAVG: 3010100 865.647 -143.011 -37.9615 -143.011 373.926 -78.7869 -44.4042 -81.7479 -1333.7 GPRESSAVG: 3010100 870.524 -164.741 -32.49 -135.459 367.409 -76.0191 -44.9202 -75.6397 -1337.8 ENERGY: 3010100 6461.5089 12223.6724 5001.1987 238.3073 -113507.5777 1462.8373 0.7549 0.0000 35344.2033 -52775.0949 309.6639 -88119.2982 -52591.1186 309.6981 -11956.9593 207.2346 456797.6721 -31.3745 -33.2896 SMD 3010200 -15.9771 -5.4602 -24.1383 0 0 -203.46 PRESSURE: 3010200 -10961.1 -317.869 713.057 -317.869 -11948.3 174.057 718.012 162.476 -13768.9 GPRESSURE: 3010200 882.508 -5.52096 532.141 -104.823 -51.4852 10.6509 474.345 160.575 -1581.66 PRESSAVG: 3010200 807.65 -96.6465 44.909 -96.6465 394.154 -132.043 48.3992 -139.903 -1169.99 GPRESSAVG: 3010200 799.99 -85.9594 46.7852 -99.2457 402.59 -137.273 48.8112 -152.182 -1176.52 ENERGY: 3010200 6457.8156 12405.3197 4997.1652 232.0173 -113246.3393 1135.2979 0.3667 0.0000 35241.9190 -52776.4379 308.7678 -88018.3569 -52593.2071 310.5978 -12226.1058 -250.2118 458385.5323 10.6029 8.6849 SMD 3010300 -15.6707 -5.57406 -23.9524 0 0 -268.39 PRESSURE: 3010300 -11534.6 37.13 -38.6056 37.13 -11876.8 -344.685 -32.3532 -350.125 -13630 GPRESSURE: 3010300 452.244 113.713 -96.9701 202.779 -66.2036 -51.3007 236.845 -143.34 -1411.47 PRESSAVG: 3010300 803.159 -31.2215 96.8768 -31.2215 320.265 -188.922 101.791 -197.754 -1099.67 GPRESSAVG: 3010300 809.068 -34.2071 97.8469 -42.0191 324.941 -192.618 102.176 -195.887 -1103.39 ENERGY: 3010300 6446.4990 12237.4185 5060.4546 238.8371 -113321.3972 1157.3469 0.2710 0.0000 35449.1921 -52731.3779 310.5838 -88180.5701 -52546.0061 310.1833 -12347.1743 -341.8106 457750.4495 7.9194 10.2055 SMD 3010400 -15.818 -5.93093 -24.2538 0 0 -164.023 PRESSURE: 3010400 -11638.2 -28.7507 -183.312 -28.7507 -11547.5 274.475 -178.318 270.185 -13578.1 GPRESSURE: 3010400 516.479 114.884 -58.9476 -8.80786 665.719 292.448 13.1785 231.213 -1435.7 PRESSAVG: 3010400 684.348 128.194 -3.77533 128.194 531.597 -110.037 4.46312 -112.346 -1093.23 GPRESSAVG: 3010400 686.25 132.85 -10.6791 134.013 538.473 -113.507 11.295 -113.696 -1095.62 ENERGY: 3010400 6435.8775 12171.6753 5033.8916 256.7926 -113223.5944 1160.2248 0.5124 0.0000 35431.3149 -52733.3053 310.4271 -88164.6202 -52550.6076 309.7218 -12254.6128 -84.5017 457361.2980 40.9062 43.0352 SMD 3010500 -15.6615 -5.20205 -24.3612 0 0 -127.066 PRESSURE: 3010500 -11298 164.218 -17.6764 164.218 -11218.5 489.441 -21.6885 476.531 -13254.5 GPRESSURE: 3010500 951.249 150.229 54.4253 233.65 892.797 159.095 39.8603 103.434 -1050.63 PRESSAVG: 3010500 704.104 75.6713 10.9895 75.6713 363.539 10.7205 9.43129 0.995647 -1143.94 GPRESSAVG: 3010500 708.055 67.8301 7.16497 70.9984 352.836 12.2594 5.40615 3.19009 -1138.15 ENERGY: 3010500 6445.3902 12354.7988 5018.2322 230.1374 -113566.0740 1305.2590 1.5205 0.0000 35426.2119 -52784.5241 310.3824 -88210.7360 -52599.0763 311.3854 -11923.6637 264.4716 456643.1936 -25.4309 -25.7536 SMD 3010600 -16.289 -4.99216 -23.9267 0 0 -278.38 PRESSURE: 3010600 -10648.3 310.732 -286.665 310.732 -11010.1 142.069 -284.013 116.697 -12571.8 GPRESSURE: 3010600 1666.76 138.265 -37.3101 218.711 1007.53 79.0976 -53.6154 -133.518 -558.737 PRESSAVG: 3010600 771.332 -29.017 17.3465 -29.017 418.884 20.2885 17.7667 -1.47693 -1201.68 GPRESSAVG: 3010600 768.167 -23.6416 23.3348 -31.15 422.787 19.6896 13.8459 1.64189 -1200.52 ENERGY: 3010600 6363.4743 12122.4704 5064.6345 232.2534 -113543.2665 1495.7066 1.4398 0.0000 35513.4991 -52749.7884 311.1472 -88263.2874 -52560.7693 310.5998 -11410.0784 705.1825 456722.7077 -3.8227 -3.1878 SMD 3010700 -16.5548 -5.12919 -24.4118 0 0 -110.178 PRESSURE: 3010700 -11474.9 121.751 41.1822 121.751 -12159.6 -15.6916 46.3465 -32.4544 -13600.8 GPRESSURE: 3010700 515.711 -136.78 199.863 28.4122 -256.067 -41.7493 104.722 143.926 -1741.26 PRESSAVG: 3010700 767.235 17.5351 -22.4979 17.5351 485.523 86.6646 -17.0691 70.426 -1240.6 GPRESSAVG: 3010700 765.961 18.7962 -22.7906 31.2033 485.272 89.3617 -12.9336 80.1902 -1241.21 ENERGY: 3010700 6444.0035 12410.5542 5040.5500 250.9582 -112826.6798 871.8976 0.9821 0.0000 35166.6675 -52641.0668 308.1085 -87807.7342 -52454.1654 309.9103 -12411.7721 -493.8714 457101.0969 4.0531 3.3403 SMD 3010800 -15.8075 -4.68145 -24.5835 0 0 -50.8941 PRESSURE: 3010800 -11606.5 -95.0299 133.361 -95.0299 -11547.6 -279.538 131.43 -281.946 -13706.5 GPRESSURE: 3010800 688.245 24.9498 163.966 -14.6504 607.166 -159.097 133.49 -271.957 -1143.61 PRESSAVG: 3010800 813.727 38.2667 -32.5151 38.2667 548.316 63.279 -31.078 52.0452 -1296.78 GPRESSAVG: 3010800 823.755 31.383 -39.1843 27.416 544.503 59.9889 -36.8866 51.2239 -1291.3 ENERGY: 3010800 6439.9768 12337.0675 5011.1493 268.4633 -113111.6813 1114.5480 0.7940 0.0000 35324.0174 -52615.6651 309.4871 -87939.6825 -52437.9488 309.6229 -12286.8887 50.5994 455869.7904 21.7553 25.6540 SMD 3010900 -15.8619 -4.12836 -24.5094 0 0 -76.9924 PRESSURE: 3010900 -11128.6 -48.0952 -75.1755 -48.0952 -11782 -9.27235 -79.7511 -18.1385 -13823 GPRESSURE: 3010900 1253.6 135.645 60.5094 45.4413 582.37 -115.521 -30.1232 87.5816 -1266.41 PRESSAVG: 3010900 900.837 14.7961 56.2948 14.7961 380.057 18.1456 51.4191 14.1529 -1287.14 GPRESSAVG: 3010900 885.063 27.1044 62.585 19.4421 390.259 31.5525 48.4543 7.81135 -1279.27 ENERGY: 3010900 6471.9940 12302.3669 4988.6622 262.2286 -113676.4196 1438.3214 1.2329 0.0000 35575.5768 -52636.0368 311.6911 -88211.6135 -52445.1288 310.5003 -12244.5402 189.8543 456073.5941 -2.0814 -1.3156 SMD 3011000 -16.1341 -3.89298 -24.6711 0 0 -21.1565 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3011000 -11546.2 159.919 -89.2484 159.919 -12161.7 -435.374 -92.1629 -441.585 -13897.5 GPRESSURE: 3011000 602.722 278.873 -39.8338 211.489 120.125 -77.5611 -38.7657 -265.876 -1718.15 PRESSAVG: 3011000 837.399 34.1217 -30.1264 34.1217 362.301 45.8822 -33.1178 41.7318 -1298.15 GPRESSAVG: 3011000 837.845 34.5255 -23.5452 26.498 354.297 32.6552 -28.1958 48.6238 -1307.9 TIMING: 3011000 CPU: 40187, 0.0230123/step Wall: 40187, 0.0230123/step, 27.1545 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3011000 6553.7995 12297.6035 5015.7495 248.4878 -113276.6415 1217.3692 1.5697 0.0000 35259.1351 -52682.9272 308.9186 -87942.0623 -52502.1875 310.4765 -12535.1425 -331.7670 457956.4403 -32.8162 -38.5865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3011000 WRITING COORDINATES TO DCD FILE AT STEP 3011000 WRITING COORDINATES TO RESTART FILE AT STEP 3011000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3011000 FINISHED WRITING RESTART VELOCITIES SMD 3011100 -16.4027 -4.3768 -24.5857 0 0 -51.1714 PRESSURE: 3011100 -11208.2 88.3646 -132.425 88.3646 -11712.7 -69.9987 -128.288 -69.682 -13536.4 GPRESSURE: 3011100 1062.47 -103.227 -270.009 -150.036 246.13 -72.2092 -273.038 15.0602 -1270.45 PRESSAVG: 3011100 856.294 -20.7745 -82.0975 -20.7745 306.884 3.22521 -82.3122 0.345332 -1143.19 GPRESSAVG: 3011100 861.369 -18.801 -85.8305 -30.6769 312.275 12.0458 -73.9427 5.56595 -1145.44 ENERGY: 3011100 6419.0022 12277.6449 4965.8065 262.3268 -113491.7170 1421.3020 1.2483 0.0000 35378.5874 -52765.7989 309.9652 -88144.3864 -52580.6705 310.4703 -12152.4481 12.7151 457496.1143 6.6619 9.4004 SMD 3011200 -16.4129 -4.20966 -24.6465 0 0 -30.3906 PRESSURE: 3011200 -11049.7 165.996 -147.646 165.996 -11447.5 411.624 -146.343 412.422 -12911 GPRESSURE: 3011200 942.068 208.344 -7.23682 107.468 671.634 556.317 -55.8165 309.149 -799.735 PRESSAVG: 3011200 820.328 -21.5415 23.0296 -21.5415 414.345 22.1707 27.4983 20.9401 -1295.17 GPRESSAVG: 3011200 820.139 -32.0857 24.6402 -11.2389 405.453 18.9768 25.004 7.976 -1289.83 ENERGY: 3011200 6357.7608 12352.2880 4965.5433 246.8648 -113495.1251 1472.4380 1.9352 0.0000 35181.6661 -52916.6290 308.2399 -88098.2951 -52730.9476 309.5729 -11802.7084 271.3226 456237.4896 -20.1654 -21.4133 LDB: ============= START OF LOAD BALANCING ============== 40199.3 LDB: ============== END OF LOAD BALANCING =============== 40199.3 SMD 3011300 -16.706 -4.33033 -24.9558 0 -0 76.6953 PRESSURE: 3011300 -11187.3 -269.808 10.9988 -269.808 -11801.6 331.73 8.69666 329.894 -13357.2 GPRESSURE: 3011300 914.871 -196.728 118.315 -62.7633 584.83 247.056 35.0685 239.659 -1420.1 PRESSAVG: 3011300 899.864 -53.2833 64.0501 -53.2833 288.627 34.8685 68.9856 27.6655 -1220.62 GPRESSAVG: 3011300 895.064 -45.9345 62.5855 -45.463 300.766 39.3478 68.2558 33.214 -1219.02 ENERGY: 3011300 6434.2264 12336.6976 4961.9823 236.9330 -113477.8152 1274.1682 1.2663 0.0000 35278.6139 -52953.9275 309.0893 -88232.5414 -52767.0217 309.7541 -12115.3596 26.5330 456500.3036 -10.7081 -7.7298 LDB: ============= START OF LOAD BALANCING ============== 40201.6 LDB: TIME 40201.6 LOAD: AVG 1.51276 MAX 1.56743 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23026 LDB: TIME 40201.6 LOAD: AVG 1.51276 MAX 1.56743 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23026 LDB: ============== END OF LOAD BALANCING =============== 40201.6 SMD 3011400 -16.7393 -4.27011 -24.7019 0 0 -11.8396 PRESSURE: 3011400 -11703.2 -62.8194 328.482 -62.8194 -12151.6 101.718 350.611 78.0216 -13540.1 GPRESSURE: 3011400 533.015 -114.129 288.844 -76.7998 -110.474 -37.2826 59.7158 68.5308 -1354.13 PRESSAVG: 3011400 910.361 -55.4092 81.3546 -55.4092 303.967 106.656 88.5093 96.511 -1194 GPRESSAVG: 3011400 918.648 -61.8552 74.8051 -58.3492 299.774 99.8104 95.7311 92.0485 -1198.21 ENERGY: 3011400 6442.5512 12292.1074 4989.1942 229.6252 -113405.8050 1201.7078 2.3073 0.0000 35208.1042 -53040.2078 308.4715 -88248.3119 -52851.2097 308.9958 -12464.9431 -310.5309 456997.1462 6.7774 6.7382 SMD 3011500 -16.69 -4.14882 -24.5411 0 0 -68.0672 PRESSURE: 3011500 -11117.6 363.274 23.9979 363.274 -11637 -66.4558 56.5922 -99.2217 -13694 GPRESSURE: 3011500 1190.26 228.203 -137.355 135.973 490.317 -196.107 102.367 -134.045 -1100.6 PRESSAVG: 3011500 951.88 -89.0686 34.1115 -89.0686 305.889 65.4846 61.8036 38.3766 -1289.95 GPRESSAVG: 3011500 947.364 -88.8185 35.2705 -89.6386 316.711 61.3919 52.8904 38.5645 -1288.79 ENERGY: 3011500 6349.7972 12327.1612 4988.8688 241.1932 -113733.7310 1589.6394 1.5993 0.0000 35200.0655 -53035.4066 308.4011 -88235.4721 -52841.6326 308.7598 -12149.5481 193.3247 456483.3773 -10.7270 -8.2394 SMD 3011600 -16.0914 -4.30455 -25.0908 0 -0 122.557 PRESSURE: 3011600 -11735.9 62.3582 450.272 62.3582 -12165.2 131.838 448.384 119.754 -13885.3 GPRESSURE: 3011600 493.039 36.1809 204.926 60.329 95.167 -47.4954 279.298 288.764 -1737.21 PRESSAVG: 3011600 1015.23 -6.16361 112.944 -6.16361 339.754 216.583 119.835 204.533 -1276.9 GPRESSAVG: 3011600 1013.27 -10.2039 113.013 -6.43699 325.583 217.615 112.537 205.535 -1276.71 ENERGY: 3011600 6413.7467 12297.1300 4962.3901 241.8865 -113158.7777 1094.6094 1.1465 0.0000 35122.1383 -53025.7302 307.7183 -88147.8685 -52833.8184 309.2593 -12595.4761 -382.9996 458189.7583 26.0291 20.7143 SMD 3011700 -15.449 -4.42126 -24.5018 0 0 -82.39 PRESSURE: 3011700 -11484.4 -179.648 295.288 -179.648 -11805.2 362.722 296.221 357.413 -13584.6 GPRESSURE: 3011700 947.138 -136.422 114.873 3.72007 476.697 159.475 83.0774 254.655 -1330.19 PRESSAVG: 3011700 928.62 -102.232 78.3795 -102.232 380.059 17.3314 78.3166 11.7061 -1271.31 GPRESSAVG: 3011700 927.753 -97.5141 73.4749 -97.7811 381.04 16.0509 81.1563 18.6722 -1270.61 ENERGY: 3011700 6494.9721 12358.5125 5005.9782 226.8443 -113541.1142 1305.5469 0.4870 0.0000 35227.7992 -52920.9739 308.6441 -88148.7731 -52736.5099 309.4401 -12291.4041 31.2167 457241.1399 12.4576 12.7266 SMD 3011800 -15.0361 -3.94389 -24.4637 0 0 -95.996 PRESSURE: 3011800 -11389.5 -322.738 17.2295 -322.738 -11422.1 116.895 15.5618 102.372 -13414.8 GPRESSURE: 3011800 762.781 14.9796 -128.675 -125.62 327.423 -131.154 77.1064 10.7927 -1385.86 PRESSAVG: 3011800 766.833 -43.3093 37.1045 -43.3093 385.144 70.8327 38.9143 59.4367 -1171.55 GPRESSAVG: 3011800 767.001 -47.2554 47.2623 -55.0346 387.82 79.1618 39.088 45.5132 -1174.99 ENERGY: 3011800 6411.1861 12318.9777 5025.7883 256.7266 -113252.6362 1118.4402 1.0264 0.0000 35282.5550 -52837.9361 309.1238 -88120.4911 -52649.2566 309.5406 -12075.4818 -98.5518 456580.5991 -6.5228 -6.7235 SMD 3011900 -15.0179 -3.69431 -24.5411 0 0 -69.4561 PRESSURE: 3011900 -11223.9 -236.006 -170.718 -236.006 -11120.7 -14.178 -172.151 -30.6256 -12977.8 GPRESSURE: 3011900 1070.47 -137.297 -98.5504 -40.4035 767.519 -94.1932 -216.583 -5.5059 -968.699 PRESSAVG: 3011900 797.659 -74.6949 33.4083 -74.6949 338.229 127.627 30.7976 114.254 -1159.29 GPRESSAVG: 3011900 798.165 -77.7226 29.0357 -54.4848 335.957 120.598 30.0619 120.229 -1157.55 ENERGY: 3011900 6396.3408 12248.8608 5039.0998 239.9480 -113442.7811 1264.0569 2.8238 0.0000 35552.9537 -52698.6973 311.4929 -88251.6509 -52509.0954 309.9157 -11774.1418 289.7639 456135.0207 -7.8021 -7.8106 SMD 3012000 -15.518 -3.71458 -24.3518 0 0 -135.554 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3012000 -11478.4 226.003 135.673 226.003 -12119.6 -68.0013 141.003 -91.8454 -13291.7 GPRESSURE: 3012000 536.976 103.444 226.52 245.349 232.895 42.7757 214.565 -2.1949 -1094.06 PRESSAVG: 3012000 759.794 -78.2439 19.2468 -78.2439 407.387 37.6983 20.3786 20.5619 -1128.77 GPRESSAVG: 3012000 762.445 -68.11 24.4383 -92.8972 402.453 43.8924 21.2593 22.2549 -1120.19 TIMING: 3012000 CPU: 40210.1, 0.0230852/step Wall: 40210.1, 0.0230852/step, 27.2341 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3012000 6388.4561 12330.7811 4982.5708 270.3714 -113371.4232 1268.3505 3.3992 0.0000 35446.1152 -52681.3788 310.5568 -88127.4940 -52502.1041 311.1166 -12296.5919 -108.0623 456990.9327 12.8031 14.9011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3012000 WRITING COORDINATES TO DCD FILE AT STEP 3012000 WRITING COORDINATES TO RESTART FILE AT STEP 3012000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3012000 FINISHED WRITING RESTART VELOCITIES SMD 3012100 -15.6975 -3.77372 -24.5204 0 0 -77.3349 PRESSURE: 3012100 -10841.9 -168.827 -197.174 -168.827 -11766.2 -66.687 -193.567 -99.1667 -12812.3 GPRESSURE: 3012100 1024.81 41.4032 -73.1011 -27.7357 443.393 -11.1258 69.6527 -49.32 -905.102 PRESSAVG: 3012100 826.015 -0.191072 -31.6076 -0.191072 374.862 68.8505 -25.2024 40.5149 -1176.73 GPRESSAVG: 3012100 823.352 -8.10917 -31.7392 2.20517 377.221 67.8354 -28.784 39.465 -1183.2 ENERGY: 3012100 6403.7949 12344.6496 5021.0147 264.7127 -113377.4590 1367.4782 3.2278 0.0000 35351.4783 -52621.1028 309.7277 -87972.5811 -52427.9026 310.6592 -11806.7848 187.6989 457570.1875 8.0500 5.7906 SMD 3012200 -15.9283 -3.59851 -24.4624 0 0 -97.8426 PRESSURE: 3012200 -11329.5 148.382 -51.2245 148.382 -12356.8 -260.622 -38.6163 -285.175 -13869.1 GPRESSURE: 3012200 749.31 58.4169 -32.2304 189.917 -74.9606 -100.855 21.3982 -94.6881 -1701.5 PRESSAVG: 3012200 815.915 -60.4953 -5.18951 -60.4953 430.555 -30.3978 1.0029 -62.0017 -1152.77 GPRESSAVG: 3012200 817.664 -42.329 -8.98995 -62.4429 430.22 -35.1331 6.32196 -49.7117 -1152.63 ENERGY: 3012200 6400.0702 12281.8151 5043.3627 236.0496 -113254.3282 1259.5118 1.9993 0.0000 35476.2587 -52555.2608 310.8209 -88031.5195 -52363.4941 310.4377 -12518.4535 -342.3821 458917.7846 31.2325 31.7502 SMD 3012300 -16.2258 -3.85732 -24.3446 0 0 -139.102 PRESSURE: 3012300 -11706.3 -88.8702 -89.7319 -88.8702 -11510.9 -68.3712 -76.9281 -96.9742 -13178.6 GPRESSURE: 3012300 754.021 -47.3535 -67.4116 -121.395 762.242 -46.9142 -161.997 -2.91498 -916.761 PRESSAVG: 3012300 757.761 11.1258 34.661 11.1258 321.929 -110.998 48.2212 -142.167 -1186.06 GPRESSAVG: 3012300 755.471 -2.45535 26.8432 18.6435 333.007 -112.331 41.4161 -142.115 -1178.1 ENERGY: 3012300 6510.5211 12453.9866 5020.2913 259.6217 -113856.0138 1663.7710 2.1271 0.0000 35400.0380 -52545.6571 310.1531 -87945.6950 -52363.4839 310.7267 -12131.9506 199.8342 457731.4403 -35.4560 -29.8730 SMD 3012400 -15.8737 -3.92237 -24.7228 0 0 -8.04619 PRESSURE: 3012400 -11303.5 -458.302 58.939 -458.302 -12013.3 589.107 66.6561 568.034 -13263.7 GPRESSURE: 3012400 871.836 -201.308 99.0777 -214.247 137.517 386.207 248.572 475.495 -1282.53 PRESSAVG: 3012400 835.315 -60.798 68.2997 -60.798 414.561 101.111 77.695 76.4972 -1203.97 GPRESSAVG: 3012400 845.36 -59.0242 75.6669 -66.3196 401.603 108.303 78.6649 60.0529 -1212.13 ENERGY: 3012400 6449.1625 12296.7902 5000.1184 251.1568 -113439.4123 1462.4767 1.3967 0.0000 35477.7931 -52500.5179 310.8344 -87978.3110 -52311.2799 311.4343 -12193.5262 -91.0594 457752.7372 15.3010 11.6094 SMD 3012500 -15.7843 -3.69069 -24.8417 0 -0 32.8835 PRESSURE: 3012500 -11319.7 -227.472 -146.616 -227.472 -11553.6 -208.145 -144.188 -221.074 -12908 GPRESSURE: 3012500 634.232 -111.19 -119.147 -45.8467 305.725 -152.244 -208.087 -318.451 -1020.37 PRESSAVG: 3012500 809.774 -50.3066 29.0234 -50.3066 341.333 -3.97071 34.2428 -19.1315 -1233.8 GPRESSAVG: 3012500 802.548 -53.8443 18.7273 -45.7647 336.107 -2.65487 51.0958 -18.9872 -1231.26 ENERGY: 3012500 6311.2234 12290.8381 5018.1824 253.8834 -113390.9061 1580.7153 0.9479 0.0000 35337.9954 -52597.1202 309.6095 -87935.1156 -52407.2753 310.3618 -11927.1185 -26.8046 458636.9562 -27.5632 -30.8699 SMD 3012600 -15.9422 -3.72524 -24.4756 0 0 -94.634 PRESSURE: 3012600 -11344.6 -112.397 129.587 -112.397 -11466.7 349.066 135.698 340.679 -12640.8 GPRESSURE: 3012600 759.139 -13.5447 163.352 -1.06126 796.589 168.801 65.4852 54.6209 -652.794 PRESSAVG: 3012600 844.145 -54.6168 26.4731 -54.6168 288.353 62.6179 30.7087 50.5415 -1074.48 GPRESSAVG: 3012600 844.92 -50.3895 36.183 -57.526 298.817 57.7022 18.2593 54.9202 -1072.04 ENERGY: 3012600 6398.9614 12290.4640 5010.7461 262.8530 -112975.2677 1283.4935 0.7719 0.0000 35301.5961 -52426.3818 309.2906 -87727.9779 -52242.4335 310.3249 -11817.3721 300.9779 458807.4373 19.3386 23.8989 SMD 3012700 -15.9402 -4.01561 -24.7072 0 0 -14.5222 PRESSURE: 3012700 -11423.7 -121.186 -205.486 -121.186 -11991.6 90.2316 -202.498 79.3028 -13058 GPRESSURE: 3012700 789.115 -238.008 -97.361 -180.522 91.6597 -121.683 -178.507 -64.4931 -1015.98 PRESSAVG: 3012700 709.755 -69.473 15.4373 -69.473 325.333 89.9812 21.0281 78.638 -1058.95 GPRESSAVG: 3012700 705.201 -68.3697 15.7716 -74.4837 330.564 85.8419 27.2633 78.6804 -1063.07 ENERGY: 3012700 6419.3581 12342.4419 5065.1930 257.4656 -113182.4237 1371.7688 0.8113 0.0000 35261.8965 -52463.4885 308.9428 -87725.3849 -52286.1962 310.8134 -12157.7615 -45.0697 458063.1656 -7.9549 -9.1004 SMD 3012800 -15.5953 -3.60241 -24.8484 0 -0 34.1768 PRESSURE: 3012800 -11718.1 91.8917 -66.6636 91.8917 -12543.8 307.166 -66.2722 292.249 -13251 GPRESSURE: 3012800 730.379 -1.21997 -93.7691 54.154 108.211 119.87 -18.5593 -1.73647 -932.03 PRESSAVG: 3012800 722.756 -43.0715 2.56618 -43.0715 306.869 45.0234 3.47959 32.7963 -984.276 GPRESSAVG: 3012800 728.204 -57.5426 5.89289 -44.0346 302.771 51.9782 7.29699 29.3897 -988.566 ENERGY: 3012800 6334.5341 12353.8518 5050.4087 254.7139 -112977.8474 1064.4052 0.9858 0.0000 35418.4909 -52500.4570 310.3148 -87918.9479 -52312.0404 310.0800 -12504.3052 -31.1465 458097.3872 15.1162 14.1362 SMD 3012900 -15.4246 -3.15889 -24.2935 0 0 -158.947 PRESSURE: 3012900 -11680.6 -66.0599 -113.434 -66.0599 -12692.4 362.931 -107.243 335.753 -13072.7 GPRESSURE: 3012900 698.696 -220.289 -5.61436 -82.6465 -186.882 335.173 100.936 74.9794 -1044.64 PRESSAVG: 3012900 832.977 -47.8389 23.439 -47.8389 222.918 165.968 29.7185 139.516 -1025.45 GPRESSAVG: 3012900 836.848 -42.5908 18.0378 -52.8519 219.213 163.732 25.1095 147.869 -1021.8 ENERGY: 3012900 6416.6879 12389.9738 5011.8002 255.4763 -113191.9150 1083.3442 0.9034 0.0000 35442.2249 -52591.5043 310.5227 -88033.7292 -52406.6667 311.3013 -12481.8899 -177.6097 457221.6578 10.1465 11.4217 SMD 3013000 -15.77 -3.31952 -24.9922 0 -0 83.4576 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3013000 -11083.1 -81.0813 -189.685 -81.0813 -12329.7 -229.131 -176.403 -264.115 -12809.1 GPRESSURE: 3013000 1034.79 -140.043 -147.371 -214.216 465.561 -23.4825 -77.6443 -214.639 -905.538 PRESSAVG: 3013000 837.537 31.8609 -31.8766 31.8609 68.9104 190.267 -24.6056 163.987 -850.927 GPRESSAVG: 3013000 830.366 45.6316 -35.7102 35.9538 69.8128 193.896 -21.9048 152.627 -855.026 TIMING: 3013000 CPU: 40233.2, 0.0231188/step Wall: 40233.2, 0.0231188/step, 27.2673 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3013000 6447.8927 12259.6930 5043.7677 233.5650 -113332.9543 1403.7925 1.1109 0.0000 35388.6526 -52554.4799 310.0534 -87943.1325 -52377.3613 310.9629 -12073.9378 198.2715 456988.7463 18.5068 15.0509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3013000 WRITING COORDINATES TO DCD FILE AT STEP 3013000 WRITING COORDINATES TO RESTART FILE AT STEP 3013000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3013000 FINISHED WRITING RESTART VELOCITIES SMD 3013100 -15.6791 -3.48012 -25.0576 0 -0 105.817 PRESSURE: 3013100 -11607.8 -10.8447 -109.424 -10.8447 -11974.7 185.017 -113.497 177.932 -13418.7 GPRESSURE: 3013100 496.391 85.5958 0.633481 -55.3712 458.891 120.967 52.7074 -3.48793 -1464.45 PRESSAVG: 3013100 796.02 -61.7434 -86.1788 -61.7434 240.531 36.9658 -84.8801 17.5002 -1027.27 GPRESSAVG: 3013100 792.124 -66.6854 -87.9417 -60.6777 239.911 35.4196 -94.3295 26.1176 -1034.89 ENERGY: 3013100 6438.1360 12422.5593 5089.1735 242.2270 -113208.8014 1021.1814 0.7600 0.0000 35461.4377 -52533.3264 310.6911 -87994.7641 -52349.1960 311.1559 -12333.6928 -169.7238 457446.4681 3.0926 -0.9526 SMD 3013200 -15.5184 -3.54338 -24.1863 0 0 -197.224 PRESSURE: 3013200 -11348.9 237.314 -360.991 237.314 -11433.2 56.7287 -363.249 46.8726 -13464.5 GPRESSURE: 3013200 678.851 91.8677 -273.048 277.909 390.723 -120.321 -318.181 -53.1649 -1460.72 PRESSAVG: 3013200 805.416 15.2682 -41.0753 15.2682 245.951 109.097 -44.53 98.1581 -1026.39 GPRESSAVG: 3013200 807.867 14.1438 -39.1527 8.38791 244.758 114.796 -40.7004 91.6835 -1024 ENERGY: 3013200 6414.1911 12195.5898 5070.5151 235.4956 -113014.3935 1186.1668 1.8814 0.0000 35298.9302 -52611.6235 309.2673 -87910.5537 -52417.7608 310.4053 -12082.2171 -130.3803 457772.4982 8.3253 9.5402 SMD 3013300 -15.1445 -3.29777 -24.524 0 0 -80.2363 PRESSURE: 3013300 -10884.5 -15.3453 9.9269 -15.3453 -11743.6 173.946 11.6789 158.48 -13166.3 GPRESSURE: 3013300 780.112 108.823 148.171 134.853 27.1434 85.788 20.0116 -6.94571 -1468.75 PRESSAVG: 3013300 739.491 43.7381 -53.0314 43.7381 269.565 152.687 -52.1981 140.943 -934.113 GPRESSAVG: 3013300 745.635 41.5369 -50.1712 56.581 259.04 142.308 -48.2969 151.605 -933.956 ENERGY: 3013300 6471.0453 12290.0311 5091.3523 245.5893 -113356.8558 1310.9616 3.1562 0.0000 35333.0983 -52611.6216 309.5666 -87944.7199 -52422.5848 310.4862 -11931.4728 -220.4975 458141.0459 24.9810 23.5730 SMD 3013400 -15.2109 -3.25853 -24.655 0 0 -35.0723 PRESSURE: 3013400 -11453.9 -12.0072 -247.591 -12.0072 -11508.3 671.7 -242.515 653.463 -12981.9 GPRESSURE: 3013400 362.957 -3.30768 -10.1019 48.0721 514.108 416.873 -110.498 253.424 -1163.35 PRESSAVG: 3013400 774.132 -18.8072 34.9331 -18.8072 343.784 185.615 37.1868 168.95 -1071.35 GPRESSAVG: 3013400 774.511 -17.652 44.0092 -28.4265 360.847 189.235 28.3285 156.809 -1065.76 ENERGY: 3013400 6447.7707 12259.2690 5081.5228 251.2497 -113501.5284 1391.7111 3.5403 0.0000 35456.4723 -52609.9926 310.6476 -88066.4649 -52421.4363 311.3486 -11981.3592 -95.4270 457064.4456 15.5213 23.2002 SMD 3013500 -15.2683 -3.44184 -24.5147 0 0 -84.1687 PRESSURE: 3013500 -11480.9 23.2545 -102.108 23.2545 -11713.1 403.98 -90.316 376.585 -13338.3 GPRESSURE: 3013500 816.979 142.512 24.1303 28.0137 535.022 299.421 -18.8366 195.207 -1133.98 PRESSAVG: 3013500 823.602 -23.4012 3.16851 -23.4012 396.403 76.7535 12.9643 53.083 -1195.57 GPRESSAVG: 3013500 826.148 -26.3788 1.28684 -19.3035 400.484 84.6244 12.5894 54.0341 -1196.29 ENERGY: 3013500 6341.1045 12334.3628 5116.1739 245.0036 -112996.8536 1040.0708 3.4037 0.0000 35333.1906 -52583.5437 309.5674 -87916.7342 -52390.2727 310.7088 -12177.4511 72.6748 456972.2475 8.1432 10.1140 SMD 3013600 -15.2218 -3.28525 -24.4531 0 0 -105.907 PRESSURE: 3013600 -11498.4 45.1362 169.242 45.1362 -12318.9 287.785 173.731 255.968 -13350.6 GPRESSURE: 3013600 731.711 144.594 -101.846 105.127 150.03 217.262 96.3498 227.356 -1038.16 PRESSAVG: 3013600 835.41 -82.7323 -13.997 -82.7323 368.617 178.693 -6.19424 152.173 -1080.09 GPRESSAVG: 3013600 833.013 -80.6061 -13.6696 -80.4775 365.963 172.58 -2.36901 152.315 -1078.86 ENERGY: 3013600 6468.1115 12259.7655 5142.4341 245.8602 -113236.2303 1128.0718 2.5563 0.0000 35412.1329 -52577.2980 310.2591 -87989.4308 -52387.0936 310.7606 -12389.3044 -52.1386 455769.6547 41.3112 40.0393 SMD 3013700 -15.408 -3.61606 -24.5765 0 0 -63.3889 PRESSURE: 3013700 -10952.6 -264.578 -41.9142 -264.578 -11729.4 -41.7934 -35.9797 -56.1585 -12939 GPRESSURE: 3013700 1098.83 -69.1774 -124.812 -106.842 631.809 41.9003 30.9279 -67.5677 -988.091 PRESSAVG: 3013700 871.622 -58.4119 3.58843 -58.4119 286.163 149 9.2787 125.448 -1178.11 GPRESSAVG: 3013700 867.002 -54.9024 0.236668 -67.5925 284.412 154.759 15.5368 146.183 -1184.77 ENERGY: 3013700 6439.1281 12342.8122 5026.9651 245.5842 -112845.0818 1078.0430 1.2387 0.0000 35177.6155 -52533.6948 308.2044 -87711.3104 -52351.0539 310.3936 -11873.6531 247.5164 456236.5231 -6.7741 -11.1201 SMD 3013800 -15.7551 -3.99109 -24.6789 0 0 -28.1619 PRESSURE: 3013800 -11642 24.4416 -235.575 24.4416 -12200.2 295.319 -226.781 296.25 -13757.4 GPRESSURE: 3013800 483.297 -38.8256 -108.179 -15.0608 -225.305 142.765 11.5208 -63.0278 -1683.32 PRESSAVG: 3013800 822.485 -18.8403 21.9954 -18.8403 427.605 100.404 30.1223 95.6346 -1184.62 GPRESSAVG: 3013800 824.252 -29.4441 15.0881 -8.63463 423.666 95.4044 25.0787 89.9248 -1183.94 ENERGY: 3013800 6407.5943 12318.6581 5111.0829 237.9397 -112921.7895 935.3017 0.7823 0.0000 35424.2425 -52486.1879 310.3652 -87910.4305 -52303.5156 310.5811 -12533.2332 -475.1090 457217.1408 21.8220 21.3272 SMD 3013900 -15.7753 -4.07207 -24.7027 0 0 -20.2412 PRESSURE: 3013900 -11162.8 -48.335 129.067 -48.335 -11733.6 255.438 131.383 261.764 -13056.7 GPRESSURE: 3013900 795.874 44.4393 141.42 145.05 503.669 134.666 107.217 186.278 -952.919 PRESSAVG: 3013900 795.836 74.5911 -10.1985 74.5911 443.609 236.612 -6.93617 237.957 -1199.46 GPRESSAVG: 3013900 796.379 76.8684 -2.40346 72.6108 437.701 230.873 -4.84412 229.768 -1202.35 ENERGY: 3013900 6394.6210 12286.8469 5100.0818 243.7683 -113173.9536 1358.7235 0.7844 0.0000 35201.7806 -52587.3471 308.4161 -87789.1276 -52397.0474 310.3506 -11984.3677 115.5413 457379.6100 13.3291 10.5764 SMD 3014000 -15.9739 -4.11656 -24.2052 0 0 -193.437 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3014000 WRITING COORDINATES TO RESTART FILE AT STEP 3014000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3014000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3014000 -10507.4 -209.768 5.62801 -209.768 -12134.8 268.094 17.8374 280.907 -12655.2 GPRESSURE: 3014000 1338.88 -112.578 63.8462 51.4195 175.596 211.515 266.102 80.2026 -779.371 PRESSAVG: 3014000 928.848 -69.6875 53.1307 -69.6875 319.156 101.809 60.5039 113.819 -1194.65 GPRESSAVG: 3014000 922.286 -68.7891 50.9645 -63.0198 328.435 111.056 64.2344 100.383 -1191.22 TIMING: 3014000 CPU: 40256.3, 0.0231069/step Wall: 40256.3, 0.0231069/step, 27.2469 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3014000 6459.2765 12355.3160 5050.0805 242.9420 -113237.1840 1384.0508 1.9782 0.0000 35208.5615 -52534.9785 308.4755 -87743.5400 -52350.7785 310.5807 -11765.8012 245.0350 457719.4517 17.7842 19.8353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3014000 SMD 3014100 -15.3904 -3.83785 -24.3498 0 0 -143.544 PRESSURE: 3014100 -11452.7 -288.893 198.611 -288.893 -12577.1 604.145 208.54 608.241 -13104.5 GPRESSURE: 3014100 493.865 -86.968 326.497 -65.9448 -112.097 324.614 201.845 347.348 -1376.37 PRESSAVG: 3014100 822.976 10.3853 120.136 10.3853 352.537 179.857 133.159 191.683 -1218.1 GPRESSAVG: 3014100 821.762 -3.03485 119.583 10.0272 351.198 174.504 124.098 209.067 -1207.42 ENERGY: 3014100 6415.6280 12110.7481 5020.0670 233.4070 -112993.6210 1002.7963 0.8519 0.0000 35641.7317 -52568.3909 312.2707 -88210.1227 -52375.6345 310.5311 -12378.1054 -331.5334 458278.9098 -14.1966 -11.4863 SMD 3014200 -15.0018 -3.83022 -24.5195 0 0 -84.9497 PRESSURE: 3014200 -11015.2 -50.96 79.8963 -50.96 -12340 384.349 95.7964 379.71 -13089.3 GPRESSURE: 3014200 946.603 -63.6513 138.372 -86.9159 239.156 74.8377 162.837 222.45 -1012.17 PRESSAVG: 3014200 783.984 -75.9318 -7.59232 -75.9318 229.169 185.671 3.01605 185.392 -973.748 GPRESSAVG: 3014200 792.115 -59.0418 -6.39095 -77.8997 230.891 196.825 4.10761 181.157 -979.103 ENERGY: 3014200 6371.2827 12200.4218 5041.0739 219.8863 -113003.0445 1245.7258 1.6815 0.0000 35320.2806 -52602.6919 309.4543 -87922.9725 -52420.6004 310.1641 -12148.1775 57.8622 458559.2940 13.1350 14.6340 SMD 3014300 -14.7029 -3.47016 -24.8094 0 -0 15.407 PRESSURE: 3014300 -11136.1 388.967 42.7072 388.967 -12492.3 286.299 47.698 278.817 -13607.9 GPRESSURE: 3014300 989.951 241.707 -122.255 161.926 -117.246 224.351 30.144 87.3975 -1472.5 PRESSAVG: 3014300 791.254 14.0257 165.873 14.0257 289.216 188.351 178.283 182.405 -1145.21 GPRESSAVG: 3014300 788.16 11.3349 165.191 9.78969 281.259 182.863 181.676 187.537 -1142.94 ENERGY: 3014300 6350.8389 12342.1458 5128.4311 250.4697 -112840.8138 929.7713 0.7124 0.0000 35252.2081 -52586.2363 308.8579 -87838.4444 -52401.7811 310.4525 -12412.0991 -199.9309 457272.6375 -21.5791 -24.5074 SMD 3014400 -14.9024 -3.3853 -24.7792 0 -0 4.59135 PRESSURE: 3014400 -11048.2 206.386 174.972 206.386 -11928.2 -301.821 188.832 -312.734 -13259 GPRESSURE: 3014400 1091.91 175.067 34.8991 223.282 157.14 -128.525 126 59.0762 -1107.85 PRESSAVG: 3014400 893.343 94.8533 32.5319 94.8533 353.815 17.2628 41.3566 11.3401 -1142.69 GPRESSAVG: 3014400 892.897 93.9594 44.6616 93.1751 356.537 15.0185 32.7667 5.19185 -1145.3 ENERGY: 3014400 6357.7678 12342.7203 5111.1245 229.5842 -112953.7716 1022.3429 1.9272 0.0000 35390.2799 -52498.0249 310.0676 -87888.3047 -52320.5662 309.9572 -12078.4800 47.0676 456440.1570 34.8241 34.7098 SMD 3014500 -15.2397 -3.15504 -24.9642 0 -0 68.4959 PRESSURE: 3014500 -11376 -13.4925 469.149 -13.4925 -11397.7 -486.305 481.47 -488.832 -13384.1 GPRESSURE: 3014500 624.56 36.568 368.952 -145.666 353.103 -63.497 250.298 -200.888 -1193.97 PRESSAVG: 3014500 919.476 41.2313 -98.5998 41.2313 264.048 -102.606 -84.1863 -109.136 -1161.95 GPRESSAVG: 3014500 912.49 44.2223 -116.667 37.0225 266.624 -103.36 -70.5663 -105.659 -1159.44 ENERGY: 3014500 6405.5396 12378.8157 5075.4179 240.1668 -113009.5382 1061.7377 2.6535 0.0000 35330.6555 -52514.5515 309.5452 -87845.2070 -52333.9211 311.2175 -12052.5901 -72.1030 456940.6394 7.1909 6.5581 SMD 3014600 -14.8096 -3.3582 -24.6708 0 0 -33.7747 PRESSURE: 3014600 -11368.2 87.6526 131.539 87.6526 -11478.1 -23.9696 143.346 -29.3454 -13394.1 GPRESSURE: 3014600 477.783 89.95 45.1593 81.6381 454.692 128.143 -81.4288 163.415 -1187.62 PRESSAVG: 3014600 776.982 27.4672 88.8001 27.4672 321.844 -26.052 99.0387 -30.4973 -1139.4 GPRESSAVG: 3014600 781.062 33.4788 89.0365 33.4198 326.878 -28.6638 105.014 -28.8278 -1148.61 ENERGY: 3014600 6406.9788 12412.2986 5055.5162 242.6432 -113059.3129 1173.9326 3.0488 0.0000 35246.6033 -52518.2914 308.8088 -87764.8947 -52332.9933 310.5483 -12080.1139 -85.0469 456742.6176 -13.5254 -13.5567 SMD 3014700 -14.6896 -3.21341 -24.4893 0 0 -97.1732 PRESSURE: 3014700 -11098.7 9.89147 343.58 9.89147 -11467.2 -387.453 353.573 -388.394 -13225.8 GPRESSURE: 3014700 839.601 -172.427 288.863 -19.0064 576.609 -121.626 183.454 -176.79 -1001.4 PRESSAVG: 3014700 733.965 -70.2584 182.378 -70.2584 392.888 -26.1326 193.773 -30.157 -1111.83 GPRESSAVG: 3014700 740.904 -74.5407 190.727 -56.0092 395.078 -23.1378 184.302 -39.2326 -1109.81 ENERGY: 3014700 6421.5907 12296.7772 5040.2373 246.2147 -113093.3914 1045.2858 1.4829 0.0000 35494.6220 -52547.1810 310.9818 -88041.8030 -52362.6383 311.0499 -11930.5953 138.2704 456761.4573 5.0072 8.7243 SMD 3014800 -14.9636 -2.89504 -25.1152 0 -0 119.914 PRESSURE: 3014800 -11711.2 -254.696 173.527 -254.696 -11762.4 -251.193 182.786 -261.268 -12993 GPRESSURE: 3014800 393.68 -275.252 294.816 -272.574 375.275 -408.33 188.955 -112.047 -1248.26 PRESSAVG: 3014800 783.921 -30.769 198.397 -30.769 456.48 67.0913 211.255 54.693 -1179.39 GPRESSAVG: 3014800 789.973 -35.243 193.943 -51.2676 456.008 56.7937 199.075 56.8922 -1187.23 ENERGY: 3014800 6322.4300 12328.8799 5012.0854 238.9312 -112947.7110 992.7160 1.0752 0.0000 35467.3688 -52584.2246 310.7430 -88051.5934 -52395.2513 310.6178 -12155.5299 -159.7682 457196.4877 20.3384 19.5820 SMD 3014900 -14.7341 -2.84551 -25.0171 0 -0 85.4986 PRESSURE: 3014900 -11544.2 -117.609 146.552 -117.609 -11515.7 -24.7226 155.298 -37.0753 -13780.8 GPRESSURE: 3014900 455.268 -79.2293 65.8571 -197.248 359.418 -115.122 104.307 -142.226 -1517.1 PRESSAVG: 3014900 613.207 -112.465 148.17 -112.465 388.706 -36.8307 156.862 -50.0993 -1092.11 GPRESSAVG: 3014900 604.998 -110.426 147.721 -111.066 379.822 -12.2615 173.317 -52.8835 -1077.85 ENERGY: 3014900 6396.6184 12285.6877 5031.6227 255.9899 -112860.2836 967.6727 1.5811 0.0000 35303.2768 -52617.8343 309.3054 -87921.1111 -52428.8643 310.1917 -12280.2474 -234.1374 457791.6948 -30.0663 -31.0105 SMD 3015000 -15.0479 -2.88603 -24.4688 0 0 -105.342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3015000 -11672 93.6707 588.981 93.6707 -12085.2 286.904 601.665 269.143 -13533.4 GPRESSURE: 3015000 403.331 62.2699 191.125 -24.5616 233.829 -6.3014 314.878 100.411 -1580.8 PRESSAVG: 3015000 787.536 -84.5194 105.418 -84.5194 461.382 103.836 117.001 79.0371 -1117.44 GPRESSAVG: 3015000 782.368 -87.3031 99.0834 -74.7094 467.018 88.0164 110.07 85.0059 -1115.06 TIMING: 3015000 CPU: 40279.3, 0.0229944/step Wall: 40279.3, 0.0229944/step, 27.1078 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3015000 6443.9995 12371.1148 5056.2247 233.3840 -113484.6562 1236.3189 1.3511 0.0000 35530.6443 -52611.6189 311.2974 -88142.2632 -52424.8271 310.2796 -12430.1936 -314.5474 457560.4449 43.8267 44.7744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3015000 WRITING COORDINATES TO DCD FILE AT STEP 3015000 WRITING COORDINATES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART VELOCITIES SMD 3015100 -14.9288 -2.95866 -24.5729 0 0 -69.5211 PRESSURE: 3015100 -11110.9 23.7051 70.3987 23.7051 -12014.2 -128.811 90.2824 -138.439 -12969.4 GPRESSURE: 3015100 1048.59 -33.2804 7.02135 116.32 405.323 87.4202 178.456 -83.7862 -880.064 PRESSAVG: 3015100 746.982 95.3817 138.009 95.3817 420.6 198.896 166.913 165.315 -1150.2 GPRESSAVG: 3015100 752.843 94.9415 149.32 87.224 424.903 204.992 170.256 162.188 -1154.63 ENERGY: 3015100 6391.4688 12364.6186 5060.7368 262.7025 -113331.3060 1430.4846 2.8741 0.0000 35220.3820 -52598.0386 308.5791 -87818.4207 -52410.9240 310.1924 -12031.4963 191.2823 457291.8158 5.7947 7.7055 SMD 3015200 -14.3791 -3.17636 -24.6211 0 0 -53.1072 PRESSURE: 3015200 -10745.3 372.505 -185.943 372.505 -11752.2 80.6386 -173.462 67.2633 -13047.9 GPRESSURE: 3015200 1423.98 172.027 -151.614 240.791 712.178 99.2491 -67.771 108.89 -759.196 PRESSAVG: 3015200 856.537 14.4172 -6.10988 14.4172 407.397 -63.3183 9.58625 -74.364 -1208.63 GPRESSAVG: 3015200 857.309 19.3914 -9.92461 8.03147 397.747 -56.4653 -1.78679 -71.3371 -1211.97 ENERGY: 3015200 6453.0250 12280.0146 5030.0572 259.6279 -113455.2494 1490.6840 2.4992 0.0000 35271.2566 -52668.0849 309.0248 -87939.3415 -52482.5716 309.9843 -11848.4436 458.9886 456130.6816 18.4345 14.3620 LDB: ============= START OF LOAD BALANCING ============== 40291.5 LDB: ============== END OF LOAD BALANCING =============== 40291.5 SMD 3015300 -14.1268 -3.13368 -24.5013 0 0 -95.0963 PRESSURE: 3015300 -11187.6 320.694 -98.9279 320.694 -12062.8 -46.276 -85.8565 -42.4376 -12578.3 GPRESSURE: 3015300 967.891 -82.7136 82.45 145.56 357.769 51.0707 177.309 -78.3208 -560.964 PRESSAVG: 3015300 690.216 23.8417 17.3702 23.8417 433.554 30.6126 31.133 26.0816 -1149.29 GPRESSAVG: 3015300 686.841 13.5255 23.7421 29.3246 435.441 23.0787 42.0298 23.9684 -1153.65 ENERGY: 3015300 6462.2156 12202.8243 5062.1434 270.9613 -113367.9364 1430.6156 1.1193 0.0000 35287.5506 -52650.5063 309.1676 -87938.0569 -52468.5770 310.0636 -11942.8711 254.8987 456970.4944 -8.5070 -10.4551 LDB: ============= START OF LOAD BALANCING ============== 40293.8 LDB: TIME 40293.8 LOAD: AVG 1.50168 MAX 1.53259 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21831 LDB: TIME 40293.8 LOAD: AVG 1.50168 MAX 1.53259 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21831 LDB: ============== END OF LOAD BALANCING =============== 40293.8 SMD 3015400 -14.7755 -3.19543 -24.6212 0 0 -53.7622 PRESSURE: 3015400 -10898.1 363.234 -15.6027 363.234 -12025.2 -118.462 -2.64024 -107.586 -13310 GPRESSURE: 3015400 1008.69 195.21 364.52 84.3944 372.382 156.642 127.081 15.4981 -1386.39 PRESSAVG: 3015400 782.003 62.0496 119.277 62.0496 418.962 -69.0081 133.74 -60.5429 -1118.88 GPRESSAVG: 3015400 781.985 71.411 119.893 61.486 412.105 -71.1795 124.34 -55.4663 -1114.7 ENERGY: 3015400 6447.8450 12193.8251 5050.9330 248.3865 -113459.6564 1318.9004 1.1264 0.0000 35567.8235 -52630.8166 311.6231 -88198.6401 -52440.3534 310.8541 -12077.7996 -1.7721 457364.7613 27.3612 26.4629 SMD 3015500 -14.7139 -3.02168 -24.4789 0 0 -103.541 PRESSURE: 3015500 -11407.7 40.9557 -196.664 40.9557 -11542.1 -58.7486 -190.523 -52.9275 -12966.4 GPRESSURE: 3015500 706.12 -8.50064 102.26 -152.445 527.457 20.7598 -150.588 134.94 -1033.67 PRESSAVG: 3015500 765.981 51.4482 53.4753 51.4482 401.954 63.5934 61.1673 69.1049 -1142.93 GPRESSAVG: 3015500 760.841 56.3763 45.2722 51.8959 407.382 62.1343 61.7287 65.4362 -1136.61 ENERGY: 3015500 6351.7302 12296.0974 5050.9590 261.1765 -113199.1557 1148.7369 0.5366 0.0000 35387.7161 -52702.2030 310.0452 -88089.9191 -52511.4709 310.7672 -11972.0716 66.6344 457402.0182 8.3366 10.5365 SMD 3015600 -15.0866 -3.14589 -24.4058 0 0 -129.315 PRESSURE: 3015600 -11850.9 74.2679 -25.1693 74.2679 -12217.2 143.369 -12.0714 131.23 -13785.6 GPRESSURE: 3015600 224.382 187.058 2.67464 -22.5933 -261.771 90.0516 -76.0815 51.2005 -1627.31 PRESSAVG: 3015600 820.961 -49.3534 93.1945 -49.3534 356.37 33.4358 102.743 27.6318 -1092.61 GPRESSAVG: 3015600 825.485 -49.4513 92.5797 -40.6325 353.657 32.1755 115.338 33.7452 -1100.04 ENERGY: 3015600 6429.6675 12404.3174 5011.7147 228.8256 -113336.8581 1196.1069 1.0773 0.0000 35407.8413 -52657.3074 310.2215 -88065.1488 -52473.1530 311.2027 -12617.8903 -554.8979 457682.3640 28.2412 26.3680 SMD 3015700 -15.3099 -2.9892 -24.8686 0 -0 31.1364 PRESSURE: 3015700 -10891 -327.074 36.9722 -327.074 -11788.2 221.835 53.8119 214.443 -13261.9 GPRESSURE: 3015700 935.837 -70.9153 108.324 -174.732 78.6241 60.457 72.0488 129.044 -1208.45 PRESSAVG: 3015700 797.246 57.8003 -1.1994 57.8003 437.013 36.9549 25.7415 12.8574 -1238.31 GPRESSAVG: 3015700 800.561 50.2746 -5.55861 55.7468 434.691 42.1108 21.4654 -0.403671 -1232.63 ENERGY: 3015700 6377.8414 12409.4636 4964.7016 249.5165 -113303.5170 1198.1043 1.1752 0.0000 35498.6553 -52604.0591 311.0171 -88102.7144 -52412.1561 311.5612 -11980.3875 -64.6646 457115.7292 -1.3494 0.8737 SMD 3015800 -14.9083 -2.82131 -24.7396 0 0 -14.0306 PRESSURE: 3015800 -10596.9 -108.849 47.1582 -108.849 -11719.5 216.991 59.4801 203.91 -12835.4 GPRESSURE: 3015800 1220.24 85.9526 24.5164 57.1862 393.033 265.36 78.9185 -34.3085 -909.457 PRESSAVG: 3015800 944.351 -40.3127 92.0382 -40.3127 251.771 122.001 108.317 113.452 -1194.8 GPRESSAVG: 3015800 940.535 -39.3909 109.421 -46.137 263.42 124.01 105.961 123.683 -1192.18 ENERGY: 3015800 6426.3264 12319.7362 5061.6476 269.4652 -113226.1221 1230.6448 1.1649 0.0000 35249.0082 -52668.1289 308.8299 -87917.1371 -52480.6805 310.9679 -11717.2673 234.6050 457037.6703 0.4424 3.9252 SMD 3015900 -14.9107 -3.12344 -24.3392 0 0 -153.478 PRESSURE: 3015900 -11609.7 -65.4426 9.2874 -65.4426 -12495.2 143.549 11.334 122.04 -13656.5 GPRESSURE: 3015900 504.143 212.006 188.529 2.52562 -297.275 59.1172 -56.6064 52.3693 -1651.38 PRESSAVG: 3015900 867.546 -63.9565 -10.4622 -63.9565 180.657 138.846 -4.02556 118.366 -1068.8 GPRESSAVG: 3015900 876.944 -60.9761 -14.5583 -62.5403 182.686 135.031 -0.882567 116.262 -1070.56 ENERGY: 3015900 6462.2820 12148.5908 5055.5512 248.8517 -113148.7017 1114.2112 1.6235 0.0000 35421.2832 -52696.3081 310.3393 -88117.5913 -52505.8221 309.9338 -12587.1411 -481.5049 458396.4475 -6.8652 -3.6440 SMD 3016000 -15.4063 -3.57272 -24.1593 0 0 -216.32 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3016000 -11284.2 24.879 285.679 24.879 -12324 221.819 294.49 194.562 -13046 GPRESSURE: 3016000 1017.25 94.2027 235.259 154.621 153.564 158.281 22.8795 57.8492 -842.06 PRESSAVG: 3016000 743.871 26.5621 83.134 26.5621 240.339 103.641 89.1928 80.7644 -1009.37 GPRESSAVG: 3016000 743.577 20.7491 76.824 18.9724 238.461 106.906 82.0818 71.9961 -1013.91 TIMING: 3016000 CPU: 40302.3, 0.0229722/step Wall: 40302.3, 0.0229722/step, 27.0753 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3016000 6467.8980 12274.2620 5023.1646 252.9672 -113378.3522 1338.3690 2.1349 0.0000 35308.4324 -52711.1240 309.3505 -88019.5565 -52528.9057 309.5341 -12218.0712 109.5859 457740.6136 -8.3857 -10.6224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3016000 WRITING COORDINATES TO DCD FILE AT STEP 3016000 WRITING COORDINATES TO RESTART FILE AT STEP 3016000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3016000 FINISHED WRITING RESTART VELOCITIES SMD 3016100 -15.9897 -3.53199 -24.5551 0 0 -79.164 PRESSURE: 3016100 -12092.6 322.064 -14.6271 322.064 -12122.7 444.472 -6.69623 422.914 -13698.3 GPRESSURE: 3016100 224.899 139.651 198.305 323.53 7.40005 236.22 173.381 316.307 -1560.39 PRESSAVG: 3016100 876.012 10.0992 90.1199 10.0992 292.056 133.583 98.1952 109.592 -1141.66 GPRESSAVG: 3016100 872.831 8.64341 92.495 16.819 288.079 132.747 99.0997 121.947 -1140.99 ENERGY: 3016100 6400.4321 12388.0115 5021.0487 245.2611 -113045.5006 972.1707 1.7579 0.0000 35354.6775 -52662.1412 309.7557 -88016.8186 -52474.7816 310.3655 -12637.8859 -442.6962 459037.7310 8.8041 6.6418 SMD 3016200 -15.6751 -3.62082 -24.3605 0 0 -147.139 PRESSURE: 3016200 -11471.9 0.513487 -227.337 0.513487 -11435.5 294.745 -223.089 287.382 -12758.2 GPRESSURE: 3016200 807.187 91.936 -81.3807 131.124 365.758 99.4392 -166.826 -38.3045 -951.301 PRESSAVG: 3016200 778.893 -29.7208 132.967 -29.7208 363.021 109.131 135.876 96.9495 -1211.41 GPRESSAVG: 3016200 771.397 -24.6024 129.356 -39.0464 358.566 106.61 145.523 94.1723 -1210.52 ENERGY: 3016200 6392.1196 12343.8443 5007.0826 244.3043 -113322.7154 1110.1969 0.8809 0.0000 35522.4096 -52701.8773 311.2253 -88224.2869 -52516.6105 310.4767 -11888.5689 73.8814 457307.9967 -23.1644 -26.8512 SMD 3016300 -15.6383 -3.42167 -23.8447 0 0 -326.646 PRESSURE: 3016300 -11328.1 170.161 -188.175 170.161 -11979.3 166.554 -174.289 160.405 -12999.4 GPRESSURE: 3016300 807.083 158.913 -318.581 134.323 148.428 -73.8566 -50.2077 -41.943 -1130.09 PRESSAVG: 3016300 796.515 56.4386 -49.1501 56.4386 424.763 46.1267 -40.9184 37.6569 -1113.31 GPRESSAVG: 3016300 801.545 55.9174 -39.1007 63.6932 429.285 40.0195 -52.6712 26.4961 -1113.93 ENERGY: 3016300 6537.5996 12229.0095 5015.6656 237.0472 -113079.4450 1047.3083 1.5877 0.0000 35244.8047 -52766.4224 308.7931 -88011.2272 -52580.5516 310.3590 -12102.2535 -58.1943 457473.6223 35.9887 38.9652 SMD 3016400 -15.6215 -3.49986 -23.9039 0 0 -306.44 PRESSURE: 3016400 -11881 -15.0447 152.351 -15.0447 -12046.7 -349.611 158.496 -348.56 -13540 GPRESSURE: 3016400 28.3308 -79.3098 332.137 -114.51 -59.2473 -370.532 88.9454 -97.8879 -1697.55 PRESSAVG: 3016400 641.402 2.86983 40.5289 2.86983 517.358 -43.2656 51.2292 -45.7767 -1224.56 GPRESSAVG: 3016400 645.785 4.02223 38.9751 10.3091 513.064 -27.4188 51.6552 -41.8309 -1221.37 ENERGY: 3016400 6419.2343 12357.8644 5025.3577 254.6270 -113283.2750 1147.9408 1.8443 0.0000 35378.8466 -52697.5599 309.9675 -88076.4064 -52524.7306 309.6512 -12489.2388 -576.1552 457710.7237 -21.9342 -20.8410 SMD 3016500 -16.0763 -3.67374 -24.2162 0 0 -198.28 PRESSURE: 3016500 -10717 133.333 -148.353 133.333 -11753.7 -32.2391 -150.995 -29.1075 -12074.5 GPRESSURE: 3016500 1273.04 190.86 -133.058 -66.7923 662.688 77.5432 -113.123 -99.6683 -169.819 PRESSAVG: 3016500 605.67 -36.7741 141.31 -36.7741 343.109 -14.5352 141.649 -13.7902 -1002.82 GPRESSAVG: 3016500 608.589 -33.0489 133.506 -43.6643 346.527 -19.3674 144.713 -12.2852 -999.772 ENERGY: 3016500 6343.9522 12248.8741 5010.8795 239.3401 -113490.6810 1325.8008 2.6511 0.0000 35533.0746 -52786.1086 311.3187 -88319.1832 -52595.1805 310.2540 -11515.0807 588.6349 456533.9751 -18.0150 -14.8854 SMD 3016600 -15.8524 -3.88812 -24.1896 0 0 -207.896 PRESSURE: 3016600 -11889.7 -150.267 -64.9271 -150.267 -12012.9 22.2087 -55.3865 22.4118 -13262.3 GPRESSURE: 3016600 568.213 104.975 128.099 -83.8841 70.1308 182.72 130.968 -71.8074 -1117.46 PRESSAVG: 3016600 817.566 13.7928 97.3547 13.7928 271.667 39.1314 102.751 39.019 -1058.04 GPRESSAVG: 3016600 814.149 12.7188 102.694 19.2636 274.435 32.6064 102.483 40.6908 -1057.69 ENERGY: 3016600 6415.9496 12274.7688 5049.5594 255.9008 -113496.4329 1303.4282 1.7158 0.0000 35270.1294 -52924.9808 309.0149 -88195.1102 -52736.3667 309.4808 -12388.2917 -159.7061 456669.8146 10.3972 10.2971 SMD 3016700 -15.819 -3.62385 -24.1311 0 0 -228.536 PRESSURE: 3016700 -10805.2 -370.783 144.494 -370.783 -11852 8.36835 156.908 4.4458 -13519.8 GPRESSURE: 3016700 1266.72 -128.188 135.342 -26.7929 589.729 172.792 262.593 65.4716 -1373.06 PRESSAVG: 3016700 791.93 -9.25723 86.4152 -9.25723 302.049 -9.90024 98.2515 -12.2498 -1152.13 GPRESSAVG: 3016700 795.281 -9.27795 75.4574 -8.3987 301.652 -9.51961 102.669 -6.38562 -1157.15 ENERGY: 3016700 6343.0995 12326.0537 5059.6381 236.1561 -113554.0099 1379.3244 0.7773 0.0000 35344.0867 -52864.8743 309.6629 -88208.9609 -52678.3994 309.7602 -12059.0077 161.1308 455973.4852 -19.3840 -20.0720 SMD 3016800 -15.7267 -3.58094 -24.2061 0 0 -202.83 PRESSURE: 3016800 -11399.8 -19.2742 64.2965 -19.2742 -12177.3 -283.982 72.7455 -292.753 -13091.6 GPRESSURE: 3016800 1182.39 -1.13894 243.753 25.6948 444.207 -99.1713 236.422 -88.9593 -905.316 PRESSAVG: 3016800 853.507 -83.9642 110.693 -83.9642 401.963 0.0995735 123.949 -6.81296 -1107.89 GPRESSAVG: 3016800 847.155 -86.1789 122.717 -98.4561 404.654 3.94052 117.705 -4.29522 -1105.44 ENERGY: 3016800 6360.1664 12201.1216 5007.8613 251.4829 -113938.3638 1635.3825 1.1433 0.0000 35632.2997 -52848.9060 312.1880 -88481.2057 -52661.8508 310.0017 -12222.8798 240.4254 455837.1776 49.1936 48.7885 SMD 3016900 -15.8917 -3.54577 -24.5608 0 0 -79.9872 PRESSURE: 3016900 -11501.1 -190.96 -265.777 -190.96 -11714.7 -283.82 -252.732 -285.621 -13410.5 GPRESSURE: 3016900 800.108 -104.691 -96.0517 -169.591 614.636 -48.7048 7.48462 -140.327 -1188.9 PRESSAVG: 3016900 780.88 -26.6384 63.4157 -26.6384 298.971 -5.12685 83.139 -21.1234 -1079.84 GPRESSAVG: 3016900 789.306 -20.7856 56.3183 -10.1701 291.419 -10.4663 82.0615 -17.0335 -1084.35 ENERGY: 3016900 6429.0373 12318.7670 5020.4746 263.6906 -113630.4690 1394.8627 1.7703 0.0000 35249.5309 -52952.3356 308.8345 -88201.8665 -52765.4906 309.4277 -12208.7982 75.2799 456648.6658 0.0044 -1.2084 SMD 3017000 -15.8891 -3.71814 -24.5645 0 0 -79.0363 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3017000 -11181.4 -630.042 80.1783 -630.042 -11956.2 -122.467 88.9328 -126.982 -13073.5 GPRESSURE: 3017000 976.387 -381.105 67.2073 -414.221 524.821 43.9088 -84.3278 -35.551 -785.635 PRESSAVG: 3017000 755.496 -33.9747 45.7043 -33.9747 300.846 92.0252 60.1627 83.9332 -1111.7 GPRESSAVG: 3017000 744.164 -36.3358 50.3918 -41.2925 313.639 91.6568 64.7169 66.627 -1108.8 TIMING: 3017000 CPU: 40325.3, 0.0230077/step Wall: 40325.3, 0.0230077/step, 27.1107 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3017000 6345.9557 12419.4150 4999.2197 263.1839 -113754.3213 1484.8582 1.1870 0.0000 35337.5967 -52902.9052 309.6060 -88240.5020 -52719.7535 309.6432 -12070.3605 238.5246 455941.0130 -18.4522 -16.9990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3017000 WRITING COORDINATES TO DCD FILE AT STEP 3017000 WRITING COORDINATES TO RESTART FILE AT STEP 3017000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3017000 FINISHED WRITING RESTART VELOCITIES SMD 3017100 -15.6243 -3.86598 -24.3925 0 0 -139.145 PRESSURE: 3017100 -11712.2 -61.2162 253.108 -61.2162 -12004.9 -266.464 260.976 -259.659 -13432.8 GPRESSURE: 3017100 663.867 81.59 -2.0592 73.7315 407.526 93.3574 164.291 40.2684 -1152.89 PRESSAVG: 3017100 874.538 -130.527 93.9954 -130.527 365.744 -101.658 102.683 -101.606 -1101.83 GPRESSAVG: 3017100 870.297 -129.149 98.3063 -131.926 359.367 -93.6546 89.7189 -92.77 -1092.81 ENERGY: 3017100 6351.1312 12346.6349 5080.5543 250.8860 -113202.8257 1119.2265 2.1665 0.0000 35139.8367 -52912.3896 307.8734 -88052.2263 -52722.6695 310.2161 -12383.3238 -27.1666 456979.8123 46.1519 45.6177 SMD 3017200 -15.5268 -3.34872 -24.4732 0 0 -111.438 PRESSURE: 3017200 -11879.8 -136.177 2.8275 -136.177 -12397.8 -590.208 10.8286 -585.787 -13276.9 GPRESSURE: 3017200 582.146 -45.5735 -175.162 -5.91597 126.843 -503.871 -35.8387 -81.6041 -1210.56 PRESSAVG: 3017200 779.95 -75.4791 119.785 -75.4791 312.742 -38.3795 130.478 -30.2081 -1174.86 GPRESSAVG: 3017200 791.823 -79.108 104.392 -72.529 305.284 -47.6886 144.618 -33.0969 -1188.55 ENERGY: 3017200 6413.4271 12270.7862 5054.9455 256.9970 -113551.2826 1283.0396 1.0267 0.0000 35457.6999 -52813.3606 310.6583 -88271.0605 -52621.8066 309.5658 -12518.1444 -167.1890 456472.3282 -27.3899 -30.4802 SMD 3017300 -15.3958 -3.19633 -24.5907 0 0 -70.9704 PRESSURE: 3017300 -11365.9 -146.012 -198.602 -146.012 -12370.3 -166.244 -191.803 -159.824 -13081.3 GPRESSURE: 3017300 830.235 -134.109 -97.5862 28.4733 313.959 -47.1044 83.4827 -91.9814 -1193.82 PRESSAVG: 3017300 924.328 -120.882 61.6807 -120.882 379.239 -138.351 77.5663 -142.076 -1209.55 GPRESSAVG: 3017300 915.438 -111.785 72.8828 -129.487 385.039 -135.497 84.0287 -140.388 -1216.74 ENERGY: 3017300 6529.6763 12179.5757 5067.8388 244.7497 -113250.7154 1107.6336 0.8192 0.0000 35236.4173 -52884.0047 308.7196 -88120.4220 -52706.9679 310.1740 -12272.5090 -16.5421 456953.6341 31.3395 27.9133 SMD 3017400 -15.3641 -3.49587 -24.8765 0 -0 27.9717 PRESSURE: 3017400 -11184.2 -214.142 141.514 -214.142 -12261 -21.319 149.806 -19.623 -13192 GPRESSURE: 3017400 751.674 -131.547 291.953 -141.61 438.334 57.9585 316.835 4.27644 -1246.29 PRESSAVG: 3017400 889.331 -120.732 26.3436 -120.732 364.369 -119.267 31.9079 -118.158 -1184.94 GPRESSAVG: 3017400 886.205 -126.471 25.0044 -117.278 363.034 -111.611 31.9655 -130.194 -1171.32 ENERGY: 3017400 6402.1053 12355.1134 5033.0961 247.0286 -113426.1426 1278.1379 1.1064 0.0000 35181.4960 -52928.0588 308.2384 -88109.5548 -52742.8378 309.4480 -12212.4064 -18.7620 455841.9424 22.9212 25.9716 SMD 3017500 -15.5485 -3.67457 -25.1104 0 -0 108.858 PRESSURE: 3017500 -11184.2 13.3603 308.384 13.3603 -12097.1 26.9039 319.519 31.1495 -13223.6 GPRESSURE: 3017500 737.884 -0.358994 284.499 39.9604 345.395 181.103 335.003 95.0314 -1253.24 PRESSAVG: 3017500 789.686 -2.85737 68.6111 -2.85737 346.68 -84.9646 77.5793 -83.0254 -1170.8 GPRESSAVG: 3017500 792.396 -2.22809 75.698 -7.59282 343.62 -88.8627 62.729 -64.3195 -1173.23 ENERGY: 3017500 6375.6909 12235.9849 5030.3148 245.1566 -113121.5303 913.7309 1.9438 0.0000 35350.9547 -52967.7536 309.7231 -88318.7084 -52782.8646 309.5554 -12168.3089 -56.6536 456873.0166 -11.4775 -12.4031 SMD 3017600 -15.6018 -3.47713 -24.94 0 -0 49.3429 PRESSURE: 3017600 -11356.1 -109.088 -46.3688 -109.088 -12232.5 -153.69 -37.6818 -144.983 -13610 GPRESSURE: 3017600 408.69 -101.628 59.0332 -102.299 239.447 -77.3114 117.34 -214.683 -1431.88 PRESSAVG: 3017600 880.121 -4.77586 9.78234 -4.77586 337.299 -105.498 26.7807 -103.488 -1182.3 GPRESSAVG: 3017600 879.102 -8.65846 -4.29201 -0.221917 337.93 -121.682 39.7844 -97.5679 -1179.2 ENERGY: 3017600 6377.5560 12137.6681 5069.7461 265.7681 -113245.1951 991.9937 1.7745 0.0000 35432.8401 -52967.8485 310.4405 -88400.6885 -52768.8135 309.4802 -12399.5373 -261.2461 456428.1599 11.7059 12.6104 SMD 3017700 -14.9325 -3.4267 -24.7262 0 0 -25.2927 PRESSURE: 3017700 -10456.3 30.4932 14.0832 30.4932 -12379.8 175.997 15.5176 173.717 -13391.9 GPRESSURE: 3017700 1154.27 56.8008 -51.1309 164.991 -76.4507 58.2676 -140.839 214.098 -1263.75 PRESSAVG: 3017700 939.256 -87.2208 -6.53692 -87.2208 230.797 -14.9668 -0.0721361 -10.3637 -1184.41 GPRESSAVG: 3017700 942.715 -79.4881 -0.15924 -86.7027 230.796 -6.66572 -1.81503 -13.5701 -1189.8 ENERGY: 3017700 6336.4952 12364.5177 5054.2865 243.2043 -113600.6037 1354.2667 0.7850 0.0000 35328.7102 -52918.3381 309.5282 -88247.0483 -52727.8332 310.1980 -12075.9810 -61.9744 455856.8148 -4.7859 -5.4306 SMD 3017800 -15.1342 -3.33652 -24.7327 0 0 -23.3781 PRESSURE: 3017800 -10641.2 -88.2142 329.589 -88.2142 -12092.4 -101.952 333.486 -117.297 -12862.3 GPRESSURE: 3017800 1128.3 -106.795 156.175 -145.568 122.067 -205.447 182.802 -184.345 -1041.28 PRESSAVG: 3017800 998.508 -141.316 112.699 -141.316 218.932 -42.3714 113.753 -56.4074 -1214.98 GPRESSAVG: 3017800 997.964 -150.256 115.374 -137.672 220.21 -32.5847 110.875 -64.7365 -1209.02 ENERGY: 3017800 6444.6632 12172.8077 5062.7990 251.0589 -113293.9536 1118.2378 0.8704 0.0000 35293.7860 -52949.7306 309.2222 -88243.5166 -52757.8904 308.9988 -11865.3026 69.6960 455787.4460 0.8216 3.0505 SMD 3017900 -15.5366 -3.44492 -24.5688 0 0 -80.6629 PRESSURE: 3017900 -10728 -220.963 239.98 -220.963 -11416.7 -37.3847 248.645 -46.3458 -13250 GPRESSURE: 3017900 1278.29 -127.857 242.736 11.9458 678.549 75.4295 58.7063 69.4171 -1033.99 PRESSAVG: 3017900 920.885 -71.5008 74.8873 -71.5008 219.765 -91.9358 81.151 -103.169 -1131.04 GPRESSAVG: 3017900 930.658 -60.9449 74.5647 -69.5165 215.63 -94.9617 91.5111 -101.243 -1133.68 ENERGY: 3017900 6552.8723 12282.3677 5031.8085 236.7548 -113508.4652 1296.1957 0.8311 0.0000 35119.5924 -52988.0426 307.6960 -88107.6351 -52807.6871 309.4702 -11798.2375 307.6167 454285.7440 3.2047 4.2033 SMD 3018000 -15.1598 -3.10847 -24.5144 0 0 -99.9181 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3018000 -11440.8 -117.806 -246.255 -117.806 -12048.5 5.72811 -239.157 -6.24199 -13468.1 GPRESSURE: 3018000 677.215 168.197 -229.312 -181.276 22.4895 189.939 -349.677 127.754 -1345.39 PRESSAVG: 3018000 943.158 -39.326 51.9169 -39.326 196.991 -129.796 58.4984 -140.577 -1113.71 GPRESSAVG: 3018000 943.577 -49.4364 51.914 -53.5211 201.328 -130.076 45.2012 -140.388 -1109.77 TIMING: 3018000 CPU: 40348.3, 0.022958/step Wall: 40348.3, 0.022958/step, 27.0459 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3018000 6460.8891 12205.4154 5092.4258 248.1987 -113233.1961 1072.7460 1.5364 0.0000 35014.1906 -53137.7942 306.7726 -88151.9848 -52949.5594 308.9831 -12319.1289 -215.2292 455862.6618 8.8136 11.7115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3018000 WRITING COORDINATES TO DCD FILE AT STEP 3018000 WRITING COORDINATES TO RESTART FILE AT STEP 3018000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3018000 FINISHED WRITING RESTART VELOCITIES SMD 3018100 -15.4063 -3.17143 -24.7434 0 0 -20.721 PRESSURE: 3018100 -11622.7 -374.514 35.8859 -374.514 -12246.8 -41.1351 49.2111 -50.2694 -13093.3 GPRESSURE: 3018100 699.055 -79.7314 138.551 -102.464 82.2603 0.255704 161.222 -79.5482 -1059.19 PRESSAVG: 3018100 886.498 -13.5765 36.5565 -13.5765 283.42 -95.0363 46.8175 -103.316 -1177.45 GPRESSAVG: 3018100 884.786 -9.76335 34.64 -9.92218 281.04 -100.886 50.0981 -104.299 -1179.44 ENERGY: 3018100 6482.6496 12231.1994 5059.6843 281.4483 -113332.2406 1232.9762 2.1389 0.0000 34980.0269 -53062.1169 306.4732 -88042.1439 -52881.0990 309.0135 -12320.9207 -92.6238 456692.8031 -2.5102 -4.5393 SMD 3018200 -15.7598 -3.53558 -24.861 0 -0 19.8105 PRESSURE: 3018200 -11993.1 -25.8801 -102.853 -25.8801 -11889.2 -34.9075 -91.711 -42.0641 -13730 GPRESSURE: 3018200 390.991 -6.3525 90.0891 50.2738 438.407 163.493 62.807 -120.198 -1313.15 PRESSAVG: 3018200 715.839 -23.2195 125.966 -23.2195 363.739 -70.0315 141.639 -81.4904 -1105.47 GPRESSAVG: 3018200 716.653 -28.0871 127.423 -20.6969 368.602 -64.5436 142.195 -88.6231 -1106.73 ENERGY: 3018200 6343.1198 12163.7237 5085.7160 250.1570 -113429.1121 1322.5987 1.6734 0.0000 35260.0872 -53002.0362 308.9270 -88262.1235 -52811.8908 309.1379 -12537.4035 -161.2491 456880.1658 -8.6299 -7.1580 SMD 3018300 -15.9518 -3.6078 -24.9118 0 -0 37.1018 PRESSURE: 3018300 -11997.7 -98.0082 319.055 -98.0082 -11066.9 -407.184 325.191 -410.106 -13328.2 GPRESSURE: 3018300 666.041 -22.4356 115.608 -8.77836 713.818 -102.033 186.176 -435.553 -1173.58 PRESSAVG: 3018300 559.121 -126.275 124.396 -126.275 439.134 -180.081 130.681 -187.11 -971.628 GPRESSAVG: 3018300 558.31 -121.594 117.969 -117.133 437.125 -177.695 127.212 -180.61 -974 ENERGY: 3018300 6412.9622 12164.6655 5051.7186 250.4410 -113496.2504 1290.1051 1.5318 0.0000 35276.9545 -53047.8716 309.0747 -88324.8261 -52859.9409 309.5063 -12130.9349 68.7602 456232.5850 8.8755 7.1452 SMD 3018400 -16.2707 -4.0369 -25.2496 0 -0 154.105 PRESSURE: 3018400 -11555.3 151.904 362.318 151.904 -11933.7 -66.6866 366.88 -67.3536 -13043 GPRESSURE: 3018400 1028.81 -150.844 210.901 135.715 263.654 -53.6363 -118.425 -103.325 -953.239 PRESSAVG: 3018400 744.388 -11.1615 151.29 -11.1615 360.261 -136.976 164.394 -143.62 -1060.26 GPRESSAVG: 3018400 737.705 -15.866 148.684 -25.4562 362.766 -144.257 162.045 -135.496 -1060.41 ENERGY: 3018400 6391.0244 12153.4249 4983.5854 250.5676 -113607.8638 1459.9042 2.5405 0.0000 35297.5248 -53069.2920 309.2550 -88366.8168 -52888.0512 308.9162 -12177.3246 113.0755 455844.3886 14.7951 13.3534 SMD 3018500 -16.4474 -3.97651 -24.8567 0 -0 17.2572 PRESSURE: 3018500 -11268.3 205.133 -67.9031 205.133 -11898.1 -135.887 -51.5123 -144.815 -13583 GPRESSURE: 3018500 1086.4 100.243 -147.681 30.9128 365.938 41.4463 -120.671 -156.249 -1155.21 PRESSAVG: 3018500 768.746 -59.0254 140.919 -59.0254 324.725 -116.774 149.554 -117.098 -1151.98 GPRESSAVG: 3018500 764.563 -45.3123 151.445 -57.2544 324.882 -112.245 155.986 -129.371 -1149.02 ENERGY: 3018500 6354.3192 12180.2414 5006.3884 251.2037 -113771.3653 1589.3930 1.8652 0.0000 35266.0346 -53121.9196 308.9791 -88387.9543 -52935.2794 309.0933 -12249.8311 99.0449 456024.9647 -19.5036 -19.8581 SMD 3018600 -16.275 -3.87071 -24.7164 0 0 -31.8299 PRESSURE: 3018600 -11874.5 193.545 413.512 193.545 -11879.5 117.145 417.081 118.091 -13171.9 GPRESSURE: 3018600 451.244 -30.6973 223.272 144.531 68.6335 137.088 208.01 -166.854 -1290.8 PRESSAVG: 3018600 763.912 -39.2095 141.61 -39.2095 317.69 -11.3036 158.142 -24.6313 -1111.23 GPRESSAVG: 3018600 768.586 -45.0796 126.538 -32.1194 315.971 -17.2672 144.732 -17.051 -1115.26 ENERGY: 3018600 6507.3731 12191.6600 4988.7890 237.7513 -113603.9043 1347.9237 1.7263 0.0000 35196.0883 -53132.5927 308.3662 -88328.6810 -52942.5301 308.8314 -12308.6389 -256.9757 456291.0239 -9.8769 -10.2337 SMD 3018700 -15.9821 -4.04539 -24.8235 0 -0 5.02894 PRESSURE: 3018700 -11541.2 -6.25203 -44.9357 -6.25203 -11803 -45.2678 -40.954 -52.1896 -13699 GPRESSURE: 3018700 742.479 8.97371 -106.45 -133.359 351.024 -56.1264 90.2216 -57.8909 -1271.18 PRESSAVG: 3018700 842.125 -84.7199 172.976 -84.7199 392.8 125.147 179.099 122.488 -1203.97 GPRESSAVG: 3018700 836.108 -91.64 184.038 -75.8856 384.728 125.133 182.649 108.428 -1193.02 ENERGY: 3018700 6389.6755 12123.8799 5035.2416 239.3931 -113731.1292 1447.3848 1.1344 0.0000 35416.9681 -53077.4519 310.3014 -88494.4200 -52888.2245 308.5759 -12347.7155 -59.2255 456877.4190 10.3198 9.2732 SMD 3018800 -15.5724 -4.48231 -24.979 0 -0 58.7164 PRESSURE: 3018800 -11039.4 -249.433 153.233 -249.433 -11251.3 235.033 155.97 220.042 -12735.5 GPRESSURE: 3018800 1288 -229.83 -71.2119 -411.03 1010.93 106.506 107.508 -147.866 -528.876 PRESSAVG: 3018800 803.972 -22.8294 -39.326 -22.8294 409.237 63.2876 -37.9943 53.4157 -1182.06 GPRESSAVG: 3018800 811.752 -19.6138 -39.2019 -40.5394 417.986 60.8064 -33.5042 65.7384 -1191.47 ENERGY: 3018800 6462.7249 12236.9198 5046.0836 240.9632 -113799.5298 1626.6326 1.4413 0.0000 35074.4238 -53110.3405 307.3003 -88184.7643 -52925.4743 308.9405 -11675.3811 590.0171 456345.8720 10.3820 12.7554 SMD 3018900 -15.3017 -4.61825 -25.1779 0 -0 127.456 PRESSURE: 3018900 -11542.2 -135.198 148.204 -135.198 -11687.5 -75.3743 153.814 -93.6525 -12453.2 GPRESSURE: 3018900 647.046 27.866 64.614 -78.8535 390.392 -175.787 -58.107 -282.219 -833.11 PRESSAVG: 3018900 751.154 11.2733 1.73936 11.2733 435.066 -21.8148 8.22913 -37.5979 -1146.46 GPRESSAVG: 3018900 759.89 17.0725 0.0686836 11.5981 435.22 -15.5553 4.27615 -47.3472 -1155.48 ENERGY: 3018900 6430.2077 12109.4986 5040.5521 247.8618 -113590.2316 1417.0242 1.0924 0.0000 35114.2947 -53229.7002 307.6496 -88343.9949 -53044.9183 308.3820 -11894.2805 68.1094 457106.9677 13.2521 13.2113 SMD 3019000 -15.5742 -4.3312 -24.6028 0 0 -72.6655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3019000 -12371.3 73.8587 195.543 73.8587 -11773.8 -187.624 204.383 -210.573 -13609.6 GPRESSURE: 3019000 119.319 86.0403 183.865 0.345414 52.4553 -337.864 31.0429 -219.402 -1720.4 PRESSAVG: 3019000 670.806 -34.949 13.5512 -34.949 428.279 -1.9304 23.4356 -20.5588 -1089.93 GPRESSAVG: 3019000 667.894 -48.024 7.45946 -28.8625 415.869 -7.57224 15.2839 -11.799 -1078.75 TIMING: 3019000 CPU: 40371.2, 0.0229853/step Wall: 40371.2, 0.0229853/step, 27.0716 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3019000 6507.7670 12205.6647 5058.9949 238.0717 -113720.9914 1355.9590 2.2753 0.0000 35105.9052 -53246.3536 307.5761 -88352.2589 -53062.9308 309.4231 -12584.8570 -516.2097 457294.5547 3.0506 1.6707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3019000 WRITING COORDINATES TO DCD FILE AT STEP 3019000 WRITING COORDINATES TO RESTART FILE AT STEP 3019000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3019000 FINISHED WRITING RESTART VELOCITIES SMD 3019100 -15.5523 -5.00988 -24.8251 0 -0 4.21293 PRESSURE: 3019100 -11920 -2.71247 169.117 -2.71247 -12196.8 26.3299 182.761 8.88117 -13430.6 GPRESSURE: 3019100 520.481 322.671 71.3621 -74.5211 87.7555 -16.5002 154.871 -105.486 -1431.04 PRESSAVG: 3019100 647.419 -15.6809 27.4838 -15.6809 428.289 -35.2692 38.2188 -56.9208 -1014.69 GPRESSAVG: 3019100 647.696 0.165551 35.0482 -18.6578 439.58 -41.2162 55.9041 -56.3504 -1010.32 ENERGY: 3019100 6429.9130 12080.7608 4992.9766 249.5278 -113292.0413 1086.3010 2.1266 0.0000 35191.9577 -53258.4777 308.3300 -88450.4355 -53063.8043 308.4626 -12515.8128 -274.2671 457311.2201 20.3381 25.6533 SMD 3019200 -15.4422 -5.04369 -24.4944 0 0 -111.043 PRESSURE: 3019200 -11714.2 68.2698 208.75 68.2698 -12122.2 34.7052 217.918 17.8793 -12918.5 GPRESSURE: 3019200 379.75 71.6943 91.0626 -35.1194 181.348 60.5653 118.133 57.7653 -783.721 PRESSAVG: 3019200 746.075 -77.4785 -22.5793 -77.4785 477.854 -29.4636 -13.4824 -47.8886 -1203.63 GPRESSAVG: 3019200 737.455 -82.8073 -23.9741 -74.767 478.325 -22.649 -12.1849 -47.1541 -1203.8 ENERGY: 3019200 6384.2826 12268.1296 4949.4182 250.4623 -113396.5518 1081.7660 1.3590 0.0000 35195.3634 -53265.7706 308.3599 -88461.1340 -53079.1660 307.7690 -12251.6331 -74.2077 456523.1804 6.7665 3.9919 LDB: ============= START OF LOAD BALANCING ============== 40383.5 LDB: ============== END OF LOAD BALANCING =============== 40383.5 SMD 3019300 -15.6047 -5.20784 -24.6218 0 0 -67.1256 PRESSURE: 3019300 -11910.8 329.506 62.9594 329.506 -11941.8 -306.322 68.1423 -322.376 -13282.7 GPRESSURE: 3019300 719.513 225.179 183.854 195.24 360.6 -160.69 170.457 49.0336 -987.103 PRESSAVG: 3019300 698.403 -66.9279 123.569 -66.9279 397.295 -69.9254 129.945 -85.9647 -1134.27 GPRESSAVG: 3019300 704.578 -60.6978 127.238 -72.158 394.013 -64.5893 128.442 -93.3744 -1138.84 ENERGY: 3019300 6495.0143 12227.5410 5034.1782 242.7959 -113608.1449 1242.2236 0.9494 0.0000 35089.7060 -53275.7366 307.4342 -88365.4426 -53086.9510 308.5366 -12378.4408 31.0032 456882.1155 -12.8589 -13.4163 LDB: ============= START OF LOAD BALANCING ============== 40385.8 LDB: TIME 40385.8 LOAD: AVG 1.51217 MAX 1.54473 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23044 LDB: TIME 40385.8 LOAD: AVG 1.51217 MAX 1.54473 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23044 LDB: ============== END OF LOAD BALANCING =============== 40385.8 SMD 3019400 -15.5449 -4.90494 -24.5928 0 0 -77.5477 PRESSURE: 3019400 -11491.4 153.914 -175.187 153.914 -11587.2 30.3054 -167.039 26.2998 -13121.9 GPRESSURE: 3019400 666.482 -5.9369 -155.117 -77.7498 517.963 106.585 -170.386 299.869 -985.334 PRESSAVG: 3019400 683.358 24.6712 37.1733 24.6712 464.827 -21.9343 45.6666 -29.9207 -1145.97 GPRESSAVG: 3019400 675.388 6.7438 30.2977 34.1673 453.744 -26.0524 46.6312 -26.7679 -1143.44 ENERGY: 3019400 6409.8833 12329.1354 4953.3294 251.3465 -113554.7543 1265.6301 0.9197 0.0000 35070.9185 -53273.5914 307.2696 -88344.5099 -53080.3202 308.3396 -12066.8500 66.3704 457657.9404 0.7373 -4.7697 SMD 3019500 -15.5918 -4.5813 -24.5295 0 0 -99.8882 PRESSURE: 3019500 -11674.6 -372.341 -77.1957 -372.341 -11573 22.3051 -68.5446 26.2849 -13083.4 GPRESSURE: 3019500 611.765 -218.112 139.596 -91.5087 323.128 -41.8674 -122.964 139.935 -1146.92 PRESSAVG: 3019500 704.787 15.064 13.1627 15.064 436.778 -16.4476 21.0434 -20.0544 -1100.83 GPRESSAVG: 3019500 713.868 20.0253 23.514 23.1414 439.841 -11.632 9.22985 -24.4136 -1101.37 ENERGY: 3019500 6390.3593 12234.5418 5002.2309 251.3443 -113635.4550 1343.1291 0.7060 0.0000 35073.2626 -53339.8810 307.2901 -88413.1435 -53150.6306 308.0334 -12110.3462 -70.6761 456936.6635 13.5796 17.4469 SMD 3019600 -15.1879 -4.87556 -24.5926 0 0 -78.3029 PRESSURE: 3019600 -11416.4 -173.158 -306.392 -173.158 -11285.8 -125.861 -298.59 -118.112 -13055.1 GPRESSURE: 3019600 610.489 37.7714 -184.348 18.002 453.502 -321.1 52.0941 -104.135 -1077.84 PRESSAVG: 3019600 702.159 -55.6493 68.4351 -55.6493 438.415 40.8876 75.8952 45.8822 -1128.32 GPRESSAVG: 3019600 694.906 -44.6872 71.4954 -66.0471 439.968 34.9704 83.0235 45.6545 -1124.06 ENERGY: 3019600 6356.6472 12291.5861 4985.4350 224.3650 -113532.8462 1174.9522 1.5820 0.0000 35198.4421 -53299.8366 308.3869 -88498.2788 -53107.0364 308.2878 -11919.1198 -4.6169 456981.1689 4.0847 3.6032 SMD 3019700 -15.2819 -4.80062 -24.63 0 0 -65.6644 PRESSURE: 3019700 -10813.2 88.7291 -12.315 88.7291 -11606.9 -74.9164 -11.7859 -70.9962 -12911 GPRESSURE: 3019700 1232.57 136.22 87.2992 264.341 493.932 -164.238 75.5105 -63.2204 -919.091 PRESSAVG: 3019700 634.472 22.6041 51.1364 22.6041 457.859 78.0957 53.7046 83.6426 -1104.15 GPRESSAVG: 3019700 637.158 9.5956 39.4818 24.6516 462.71 81.4551 58.4129 82.0812 -1110.3 ENERGY: 3019700 6374.4101 12242.8287 5006.6374 236.4377 -114017.8041 1474.8195 1.9009 0.0000 35437.9274 -53242.8424 310.4851 -88680.7698 -53058.1451 308.4139 -11777.0312 269.1358 456356.3593 -3.9404 -3.4781 SMD 3019800 -15.695 -4.93448 -24.9274 0 -0 37.326 PRESSURE: 3019800 -12041.1 -290.306 -485.966 -290.306 -11970.7 -79.8697 -485.333 -78.3218 -13010.3 GPRESSURE: 3019800 290.742 -229.956 -233.188 -254.519 -159.024 -57.5759 -321.997 -52.4563 -939.074 PRESSAVG: 3019800 648.653 -9.77702 151.213 -9.77702 485.013 -22.3684 152.077 -15.8596 -1085.39 GPRESSAVG: 3019800 647.184 -11.0411 147.942 -20.2651 496.068 -27.5272 150.351 -11.5247 -1079.12 ENERGY: 3019800 6368.6722 12225.5336 5024.4243 232.5890 -113650.7017 1370.5719 1.1679 0.0000 35146.1716 -53281.5712 307.9289 -88427.7428 -53103.6352 309.1102 -12340.6856 -269.1186 458061.5064 16.0928 21.3778 SMD 3019900 -15.965 -5.18439 -24.646 0 0 -60.8033 PRESSURE: 3019900 -11775.9 -185.116 -230.226 -185.116 -12264.1 -95.9028 -228.418 -92.9372 -13397 GPRESSURE: 3019900 548.667 27.9124 -127.565 -75.7933 119.327 -106.269 -18.8769 69.7196 -1077.09 PRESSAVG: 3019900 614.314 -58.0385 -65.0851 -58.0385 367.439 103.569 -63.4539 106.249 -970.309 GPRESSAVG: 3019900 611.047 -51.2719 -63.3299 -45.4001 367.226 113.592 -67.224 103.927 -971.585 ENERGY: 3019900 6321.4126 12368.9859 5023.3098 255.8670 -113676.9290 1246.7687 0.7688 0.0000 35246.0210 -53213.7953 308.8037 -88459.8163 -53034.0468 308.8355 -12479.0053 -136.3664 456734.4942 3.8147 2.2291 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3020000 -15.5356 -5.29636 -25.0471 0 -0 78.2045 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3020000 -11920.9 109.606 35.3249 109.606 -12031.5 -106.518 31.7017 -107.436 -13123.7 GPRESSURE: 3020000 729.518 -75.8178 177.393 156.665 794.186 -54.871 42.8999 -235.589 -697.339 PRESSAVG: 3020000 706.447 31.0211 50.8155 31.0211 426.486 -42.8824 49.8446 -43.146 -1058.72 GPRESSAVG: 3020000 708.76 28.8967 51.8365 20.8023 413.696 -54.4651 46.8432 -32.2157 -1058.04 TIMING: 3020000 CPU: 40394.3, 0.0230425/step Wall: 40394.3, 0.0230425/step, 27.1325 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020000 6421.1920 12301.2749 5047.6426 274.9099 -113643.4325 1309.1230 0.7152 0.0000 35013.3749 -53275.2000 306.7654 -88288.5749 -53089.7813 309.2227 -12358.6903 275.4551 456712.0396 24.7366 21.4737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3020000 WRITING COORDINATES TO DCD FILE AT STEP 3020000 WRITING COORDINATES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART VELOCITIES SMD 3020100 -15.4491 -5.20706 -25.0625 0 -0 83.2112 PRESSURE: 3020100 -11853.4 -261.181 326.595 -261.181 -12369.5 297.7 320.531 285.913 -13210.5 GPRESSURE: 3020100 426.276 -175.125 211.609 -203.128 25.8891 170.735 263.217 105.858 -1338.62 PRESSAVG: 3020100 663.686 -118.087 146.127 -118.087 366.042 -24.844 142.881 -31.2945 -1088.38 GPRESSAVG: 3020100 662.126 -113.557 149.95 -111.344 366.129 -19.1304 142.152 -36.737 -1091.5 ENERGY: 3020100 6470.1918 12366.9882 4997.4016 234.8884 -113788.9349 1415.6069 0.6572 0.0000 34970.1501 -53333.0509 306.3867 -88303.2009 -53153.5952 308.5215 -12477.8363 -295.4836 457010.3998 -19.5514 -21.0831 SMD 3020200 -15.8604 -5.07852 -25.0079 0 -0 63.8805 PRESSURE: 3020200 -11251.7 51.0867 452.66 51.0867 -11487.8 101.971 441.547 92.6482 -12704.6 GPRESSURE: 3020200 813.59 0.606423 242.803 55.6809 626.92 -5.97581 91.6763 13.9708 -823.68 PRESSAVG: 3020200 599.027 -51.9531 146.308 -51.9531 470.875 -3.58107 138.182 -15.8359 -1041.06 GPRESSAVG: 3020200 607.01 -58.7529 147.449 -56.5034 463.359 -5.54803 142.062 -17.9908 -1046.93 ENERGY: 3020200 6311.8753 12218.0594 4998.9776 264.3309 -113771.5869 1469.7664 0.7926 0.0000 35335.7611 -53172.0235 309.5900 -88507.7846 -52976.0866 308.1402 -11814.7015 205.6101 457032.7433 9.6140 7.8118 SMD 3020300 -15.9681 -5.13332 -24.9058 0 -0 28.0728 PRESSURE: 3020300 -11400.3 15.5662 179.698 15.5662 -11622.9 432.567 176.933 427.942 -13278.2 GPRESSURE: 3020300 404.923 203.705 110.338 64.6574 404.427 140.915 -13.8189 165.517 -1119.64 PRESSAVG: 3020300 665.489 -31.5742 76.7283 -31.5742 408.543 -25.5233 69.253 -30.194 -1143.28 GPRESSAVG: 3020300 660.988 -26.4438 86.861 -32.1493 413.132 -29.3765 52.0972 -16.7488 -1134.97 ENERGY: 3020300 6269.0968 12482.2086 4985.7134 266.0366 -113402.9786 1175.5017 0.4234 0.0000 35218.5890 -53005.4091 308.5634 -88223.9981 -52813.0572 309.2686 -12100.4691 -103.4315 456863.4268 -23.0828 -20.2844 SMD 3020400 -15.7877 -5.15804 -24.5236 0 0 -105.069 PRESSURE: 3020400 -11805.7 -371.962 514.634 -371.962 -11986.9 60.3541 507.496 54.9739 -13261 GPRESSURE: 3020400 254.383 -91.4636 241.389 9.36657 -205.562 -7.031 167.84 12.6552 -1318.59 PRESSAVG: 3020400 686.114 -52.7222 150.753 -52.7222 472.256 142.129 145.409 136.01 -1109.47 GPRESSAVG: 3020400 682.174 -55.8907 146.201 -38.7373 474.16 148.492 167.082 128.206 -1097.89 ENERGY: 3020400 6356.0361 12263.6739 4997.1150 251.5788 -113601.6498 1159.5100 1.4975 0.0000 35640.1668 -52932.0717 312.2570 -88572.2385 -52736.5593 310.2894 -12351.1785 -423.2558 456801.8500 16.2990 19.4806 SMD 3020500 -15.6005 -5.32993 -24.3776 0 0 -156.114 PRESSURE: 3020500 -11315.2 -180.888 14.799 -180.888 -11455.5 301.502 12.9202 290.034 -12846.5 GPRESSURE: 3020500 675.418 -250.792 -63.3362 23.8745 497.212 86.6623 -247.51 233.193 -902.842 PRESSAVG: 3020500 694.002 -132.974 34.094 -132.974 364.465 102.341 28.8032 93.339 -1056.1 GPRESSAVG: 3020500 705.442 -130.712 22.3206 -140.278 360.13 98.8019 27.8381 82.5424 -1061.29 ENERGY: 3020500 6357.5019 12305.8123 5010.2746 263.8196 -113361.3098 1321.2221 2.0289 0.0000 35215.6612 -52884.9892 308.5377 -88100.6504 -52700.3110 310.1342 -11872.4196 89.9295 456954.1236 0.7903 1.4288 SMD 3020600 -15.7469 -5.06388 -24.4049 0 0 -146.996 PRESSURE: 3020600 -11411.6 217.37 -97.9644 217.37 -11611.7 141.16 -101.176 136.038 -12912.6 GPRESSURE: 3020600 973.695 -5.16712 -22.5823 101.546 663.179 145.897 -291.725 199.367 -511.474 PRESSAVG: 3020600 693.07 -80.0123 33.4705 -80.0123 334.818 109.611 32.469 100.441 -1131.71 GPRESSAVG: 3020600 699.22 -87.2991 44.193 -77.0508 342.261 110.172 24.0078 98.6337 -1128.37 ENERGY: 3020600 6314.5087 12303.6493 5011.3606 270.8908 -113554.9645 1449.5764 0.8670 0.0000 35160.8851 -53043.2267 308.0578 -88204.1118 -52858.9051 309.5879 -11978.6383 375.1334 456170.0578 -34.6076 -28.9622 SMD 3020700 -15.8305 -5.19102 -24.2608 0 0 -197.404 PRESSURE: 3020700 -11210.3 -36.6154 113.487 -36.6154 -12141.7 -36.3419 110.851 -36.3988 -13304 GPRESSURE: 3020700 1082.31 -127.944 186.617 -98.3126 433.797 69.6765 -50.9322 69.1232 -972.902 PRESSAVG: 3020700 743.533 -11.9754 3.36568 -11.9754 365.174 115.293 4.20407 115.125 -1129.22 GPRESSAVG: 3020700 735.222 -10.4866 4.58165 -15.5273 375.442 120.636 5.78057 127.815 -1136.65 ENERGY: 3020700 6506.2876 12189.1898 4979.6780 231.6431 -113397.6236 1331.4443 0.3903 0.0000 35109.2685 -53049.7220 307.6056 -88158.9905 -52867.4054 308.6508 -12218.6890 181.0683 456300.6991 -6.8362 -8.6627 SMD 3020800 -15.8381 -4.90173 -24.4888 0 0 -118.545 PRESSURE: 3020800 -11997 -208.381 344.784 -208.381 -12803.2 -6.26197 342.268 0.767854 -13621.6 GPRESSURE: 3020800 285.1 -164.048 149.672 -126.763 -350.958 -138.126 75.4748 -45.2457 -1118.89 PRESSAVG: 3020800 842.158 -42.7659 27.1124 -42.7659 246.883 194.343 25.1423 200.878 -1055.11 GPRESSAVG: 3020800 831.779 -43.7601 24.9562 -42.2934 239.51 187.261 27.5031 205.12 -1057.7 ENERGY: 3020800 6401.6750 12207.9854 5014.6805 245.5615 -113255.3199 1022.3753 0.5924 0.0000 35263.0424 -53099.4074 308.9528 -88362.4498 -52916.4048 308.6319 -12807.2570 -394.9161 456675.5251 11.3101 4.5288 SMD 3020900 -15.9242 -4.66554 -24.7504 0 0 -28.0152 PRESSURE: 3020900 -11669.5 210.832 562.016 210.832 -12073.2 332.679 552.522 339.051 -13239.9 GPRESSURE: 3020900 820.54 89.265 372.415 147.141 510.832 151.914 347.678 108.383 -808.479 PRESSAVG: 3020900 730.074 -1.39115 88.3788 -1.39115 274.134 164.793 81.8191 172.411 -990.491 GPRESSAVG: 3020900 736.128 10.2625 81.8442 -3.49484 274.929 158.326 80.8067 159.853 -986.968 ENERGY: 3020900 6451.2437 12264.5462 5015.6051 260.1597 -113674.8540 1315.6627 1.0214 0.0000 35273.8429 -53092.7722 309.0475 -88366.6151 -52911.4218 308.8155 -12327.5586 174.2975 455743.7432 4.5721 8.0299 SMD 3021000 -15.7203 -4.93575 -24.8345 0 -0 0.852652 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3021000 -11557 -43.9673 91.5475 -43.9673 -12124.9 281.291 89.1296 280.273 -13980.6 GPRESSURE: 3021000 540.631 -120.191 189.645 -222.295 46.7179 456.443 -54.5458 135.297 -1679.37 PRESSAVG: 3021000 737.134 -48.2166 49.3734 -48.2166 394.326 206.305 45.8519 209.457 -1098.96 GPRESSAVG: 3021000 732.986 -48.4029 55.409 -53.7076 394.409 210.993 42.9039 219.86 -1098.43 TIMING: 3021000 CPU: 40417.3, 0.0229965/step Wall: 40417.3, 0.0229965/step, 27.072 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3021000 6414.7873 12265.3661 5017.5169 240.1376 -113333.6640 1108.7165 0.6634 0.0000 35165.5891 -53120.8870 308.0990 -88286.4762 -52933.2648 309.3629 -12554.1887 -364.0078 456410.8567 10.8332 9.6565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3021000 WRITING COORDINATES TO DCD FILE AT STEP 3021000 WRITING COORDINATES TO RESTART FILE AT STEP 3021000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3021000 FINISHED WRITING RESTART VELOCITIES SMD 3021100 -15.6982 -4.91118 -24.6633 0 0 -58.9412 PRESSURE: 3021100 -11034.6 5.56986 142.551 5.56986 -12262.1 -16.6247 138.413 -30.022 -14096.6 GPRESSURE: 3021100 905.91 38.3913 162.356 3.24035 156.062 1.12442 32.2699 -68.9816 -1710.75 PRESSAVG: 3021100 840.355 -36.6345 45.8031 -36.6345 283.216 40.3566 40.3883 31.3866 -1169.5 GPRESSAVG: 3021100 832.905 -50.4518 44.4661 -29.2313 284.096 40.9299 46.7814 34.4106 -1167.29 ENERGY: 3021100 6391.9110 12183.3198 4987.1602 232.5659 -113245.5600 1090.3461 1.4203 0.0000 35300.4924 -53058.3443 309.2810 -88358.8367 -52875.9639 308.3117 -12464.4235 -216.2605 457003.8024 -15.3099 -16.7629 SMD 3021200 -15.9923 -4.97258 -24.9921 0 -0 54.9184 PRESSURE: 3021200 -11218.2 -154.897 7.00606 -154.897 -12034.4 -103.733 1.85175 -119.291 -13514.4 GPRESSURE: 3021200 732.458 -34.7752 123.551 -220.459 457.256 -155.034 92.2805 -167.583 -1167.1 PRESSAVG: 3021200 758.738 24.401 -7.80822 24.401 382.394 30.9288 -14.6422 18.6742 -1054.61 GPRESSAVG: 3021200 763.2 19.6051 -9.82494 27.3325 381.381 35.16 -6.96356 17.3206 -1057.74 ENERGY: 3021200 6440.8772 12244.6536 4969.9915 257.3387 -113582.4582 1480.3690 1.5629 0.0000 35081.6467 -53106.0186 307.3636 -88187.6653 -52926.8963 308.6270 -12255.6615 7.5373 456449.9241 28.8391 28.9476 SMD 3021300 -16.0461 -4.82236 -24.9819 0 -0 51.0243 PRESSURE: 3021300 -10717.8 25.7103 -207.144 25.7103 -12226.6 357.502 -217.691 341.216 -12902.4 GPRESSURE: 3021300 1162.04 136.945 -91.6884 1.7824 261.147 112.242 -34.7318 9.84142 -778.314 PRESSAVG: 3021300 830.644 -61.1514 15.5093 -61.1514 155.171 5.5961 10.0681 -10.3813 -1034.95 GPRESSAVG: 3021300 834.511 -46.7033 26.2915 -59.9385 152.752 -7.35368 -5.12287 -20.4125 -1037.78 ENERGY: 3021300 6435.8405 12177.7878 5032.4316 235.3791 -113427.6885 1302.4628 1.5820 0.0000 35115.9536 -53126.2513 307.6641 -88242.2048 -52936.0415 308.4854 -11948.9445 214.9560 455253.7077 -16.3793 -16.8398 SMD 3021400 -16.352 -4.99703 -25.2409 0 -0 140.647 PRESSURE: 3021400 -10872.7 0.0934183 -49.317 0.0934182 -12239.8 -335.411 -53.3892 -338.728 -13193.2 GPRESSURE: 3021400 1183.85 180.826 84.5446 116.381 220.868 -86.4643 -107.039 -131.924 -888.732 PRESSAVG: 3021400 914.702 -90.09 -65.7396 -90.09 131.088 -39.2677 -71.8887 -48.6013 -1066.55 GPRESSAVG: 3021400 911.697 -92.8142 -72.7598 -97.4922 129.81 -16.1146 -62.1825 -41.9797 -1065.81 ENERGY: 3021400 6409.7028 12328.5313 5025.1823 250.5232 -113427.8268 1035.2850 0.3745 0.0000 35353.6786 -53024.5490 309.7469 -88378.2277 -52842.6344 309.6045 -12101.9188 171.9969 454969.0876 -6.9190 -8.1014 SMD 3021500 -16.4985 -4.94561 -24.796 0 0 -14.2476 PRESSURE: 3021500 -11151 -498.586 3.78194 -498.586 -12162.6 -13.8914 7.19019 -10.4689 -13103.9 GPRESSURE: 3021500 1138.8 -203.731 50.1483 -268.909 422.275 52.2006 -86.5302 -68.7754 -1029.57 PRESSAVG: 3021500 895.842 -29.7196 -23.6656 -29.7196 183.18 -80.4477 -22.6768 -81.4662 -1098.63 GPRESSAVG: 3021500 909.311 -32.3233 -24.9934 -24.4367 183.262 -90.4703 -18.6993 -73.6571 -1099.69 ENERGY: 3021500 6382.6198 12162.7832 5025.7546 243.9809 -113700.6121 1378.8923 0.7820 0.0000 35347.4552 -53158.3439 309.6924 -88505.7992 -52967.8375 309.4537 -12139.1505 177.1677 455356.7045 -6.5351 -2.3741 SMD 3021600 -15.9535 -4.91756 -25.1652 0 -0 113.67 PRESSURE: 3021600 -11129.5 -119.059 -146.375 -119.059 -12223.8 14.0904 -145.679 22.5333 -13018.5 GPRESSURE: 3021600 919.437 27.8992 -123.547 -26.6559 230.714 -11.3979 -153.31 -18.6769 -1172.66 PRESSAVG: 3021600 1015.34 -18.5093 20.5247 -18.5093 170.316 -102.453 21.7917 -94.3335 -1209.91 GPRESSAVG: 3021600 1010.09 -17.0822 15.0258 -18.7506 173.607 -107.338 16.0518 -100.838 -1204.47 ENERGY: 3021600 6554.3190 12210.8803 4946.7794 231.5243 -113920.1663 1600.4143 1.4832 0.0000 35232.1728 -53142.5932 308.6824 -88374.7660 -52965.2376 309.0168 -12123.9302 -7.5041 455962.8095 -8.0844 -6.9240 SMD 3021700 -15.7487 -5.03582 -24.7644 0 0 -25.9108 PRESSURE: 3021700 -10979 -126.573 -210.286 -126.573 -11593.3 -48.7877 -210.632 -55.2152 -13121.9 GPRESSURE: 3021700 1161.63 162.879 -41.6848 108.177 313.107 31.5071 70.7876 -67.6363 -1312.84 PRESSAVG: 3021700 929.87 39.5207 -54.0047 39.5207 148.418 64.8554 -52.9143 62.7989 -1001.83 GPRESSAVG: 3021700 922.001 35.1813 -48.372 33.4151 155.618 65.8008 -56.8905 58.7878 -1000.38 ENERGY: 3021700 6415.1384 12261.6610 4996.4060 266.4266 -113613.9362 1341.3501 0.5324 0.0000 35290.1646 -53042.2572 309.1905 -88332.4218 -52855.8733 310.0456 -11898.0590 53.9677 456661.9310 25.4848 25.7453 SMD 3021800 -15.8523 -5.32804 -25.3209 0 -0 167.055 PRESSURE: 3021800 -11649.3 -199.065 -402.777 -199.065 -12560 -73.9538 -402.816 -78.7963 -13804.4 GPRESSURE: 3021800 555.266 153.283 -57.4146 61.1815 -357.956 -126.542 -195.776 -150.753 -1636.52 PRESSAVG: 3021800 838.338 -43.314 2.91011 -43.314 302.345 1.70061 3.52292 -4.73297 -1169.63 GPRESSAVG: 3021800 846.157 -36.9449 9.23149 -39.0306 290.664 4.7759 2.27749 15.9861 -1168.17 ENERGY: 3021800 6459.7402 12234.8011 4948.1653 235.8852 -113510.6231 1291.7583 0.9029 0.0000 35268.0758 -53071.2943 308.9969 -88339.3700 -52878.1253 309.8349 -12671.2636 -479.7355 456938.7056 -9.6478 -10.4504 SMD 3021900 -15.7668 -4.71106 -25.0198 0 -0 62.1259 PRESSURE: 3021900 -11382.2 -64.0581 -311.713 -64.0581 -11599.8 64.6928 -311.969 56.202 -13305.1 GPRESSURE: 3021900 774.559 -19.0161 -151.971 -31.0133 586.362 104.476 -255.833 14.2882 -1190.39 PRESSAVG: 3021900 864.366 -8.88948 -100.786 -8.88948 362.191 -21.6137 -103.223 -29.1023 -1165.21 GPRESSAVG: 3021900 855.505 -20.6234 -108.063 -15.6384 365.048 -18.6352 -102.932 -58.277 -1166.07 ENERGY: 3021900 6417.5180 12230.9742 4977.6227 221.1059 -113577.9289 1296.3165 1.5257 0.0000 35331.1255 -53101.7404 309.5493 -88432.8658 -52909.7679 309.8251 -12095.7009 56.8425 455506.8383 20.4484 18.1625 SMD 3022000 -15.6731 -4.69313 -25.4919 0 -0 225.785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3022000 -11141.2 475.397 -316.358 475.397 -10719.4 -148.958 -310.407 -158.161 -13183.3 GPRESSURE: 3022000 1343.31 142.054 -131.972 68.4496 1305.93 -114.322 -75.8027 -32.6717 -822.1 PRESSAVG: 3022000 851.204 -137.229 -113.538 -137.229 310.041 63.2234 -111.627 55.2282 -1167.56 GPRESSAVG: 3022000 858.261 -134.43 -120.531 -132.201 309.998 57.8165 -104.894 62.9811 -1170.08 TIMING: 3022000 CPU: 40440.2, 0.0229379/step Wall: 40440.2, 0.0229379/step, 26.9966 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3022000 6450.2480 12104.3729 4928.4638 246.0960 -113763.2809 1640.8809 1.1453 0.0000 35322.9076 -53069.1663 309.4773 -88392.0739 -52879.3723 308.9892 -11681.3221 609.0477 455193.2241 -2.1046 -0.6071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3022000 WRITING COORDINATES TO DCD FILE AT STEP 3022000 WRITING COORDINATES TO RESTART FILE AT STEP 3022000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3022000 FINISHED WRITING RESTART VELOCITIES SMD 3022100 -15.729 -5.20888 -24.7469 0 0 -33.3795 PRESSURE: 3022100 -11836.9 170.359 -214.188 170.359 -11629.7 76.8248 -199.344 73.8357 -13370.9 GPRESSURE: 3022100 664.413 72.0426 -89.0176 4.41491 461.611 -53.2929 29.4778 -74.6599 -1145.71 PRESSAVG: 3022100 908.37 -157.233 -45.5766 -157.233 403.058 -44.5396 -33.8338 -49.1466 -1398.48 GPRESSAVG: 3022100 913.329 -163.459 -45.595 -159.963 407.489 -51.0332 -36.4316 -45.6566 -1399.6 ENERGY: 3022100 6464.9783 12253.1749 4954.2121 248.4740 -113576.0249 1200.7046 1.2534 0.0000 35326.4085 -53126.8191 309.5080 -88453.2276 -52938.9563 309.6412 -12279.1793 -6.5603 455870.8002 -29.0154 -26.2607 SMD 3022200 -15.6413 -5.48361 -24.9598 0 -0 40.2151 PRESSURE: 3022200 -11539.1 -42.1127 214.376 -42.1127 -11774 -201.06 219.702 -208.797 -13040.5 GPRESSURE: 3022200 579.601 -181.578 228.754 -117.789 487.673 -118.456 198.009 -28.6515 -993.665 PRESSAVG: 3022200 824.211 8.22309 -39.2457 8.22309 333.916 62.4838 -27.2358 55.4409 -1139.74 GPRESSAVG: 3022200 814.77 14.9047 -42.9164 19.1191 332.605 68.8887 -26.9421 51.1343 -1140.9 ENERGY: 3022200 6400.9737 12188.2172 4980.6346 256.5863 -113441.9214 1186.7408 1.1348 0.0000 35275.2013 -53152.4327 309.0594 -88427.6340 -52965.1859 309.1126 -12117.8778 24.5363 456087.1387 6.1296 2.1575 SMD 3022300 -16.043 -5.17052 -24.934 0 -0 30.9143 PRESSURE: 3022300 -11445.7 -74.4783 180.789 -74.4783 -12224.1 -191.894 185.746 -203.739 -13113.6 GPRESSURE: 3022300 1033.91 -248.88 348.225 -124.651 358.687 131.173 240.803 -47.3735 -1065.11 PRESSAVG: 3022300 772.343 17.4856 -72.1867 17.4856 330.896 3.13683 -67.3885 -3.43096 -1115.03 GPRESSAVG: 3022300 773.06 22.0938 -70.5371 17.3146 332.037 2.51619 -71.1487 1.96868 -1112.54 ENERGY: 3022300 6414.1720 12304.2981 4910.5551 241.5442 -113535.0308 1437.7408 1.2394 0.0000 35186.8498 -53038.6313 308.2853 -88225.4810 -52855.9930 309.4301 -12261.1533 109.1625 456062.1812 -3.9317 -2.4810 SMD 3022400 -16.1538 -5.42157 -25.0317 0 -0 64.5267 PRESSURE: 3022400 -11754.1 166.156 -15.7555 166.156 -12200 -155.53 -7.01818 -166.688 -13780.3 GPRESSURE: 3022400 683.96 127.16 68.0954 52.8723 127.802 -11.0164 94.3457 -29.7056 -1613.74 PRESSAVG: 3022400 744.352 -71.2321 -57.5119 -71.2321 305.872 8.70682 -51.0479 -3.19503 -1066.85 GPRESSAVG: 3022400 749.4 -75.5137 -53.959 -65.8347 298.328 9.96617 -51.6721 5.77829 -1069.86 ENERGY: 3022400 6506.7724 12388.0855 4996.9869 251.3683 -113620.9811 1181.3552 1.3472 0.0000 35106.6772 -53188.3884 307.5829 -88295.0655 -53000.6842 309.6711 -12578.1367 -267.3252 456981.6036 -5.5437 -7.3765 SMD 3022500 -16.1687 -5.52358 -24.4432 0 0 -140.263 PRESSURE: 3022500 -11315.4 -409.391 -193.773 -409.391 -12057.7 51.7829 -187.908 50.3362 -13551.9 GPRESSURE: 3022500 923.397 -171.891 -208.652 -103.155 528.002 168.393 -59.9284 -155.099 -1175.06 PRESSAVG: 3022500 833.659 -83.1048 -84.0118 -83.1048 305.936 129.297 -75.4543 123.708 -1190.7 GPRESSAVG: 3022500 828.503 -77.284 -91.9589 -81.5036 304.146 117.814 -72.4744 119.336 -1184.25 ENERGY: 3022500 6501.7621 12248.7505 5011.7418 249.4286 -113756.2889 1326.9389 1.1838 0.0000 35311.2085 -53105.2747 309.3748 -88416.4832 -52926.5864 310.3488 -12308.3142 92.1135 455906.7274 -17.0355 -17.2020 SMD 3022600 -16.3033 -5.28676 -24.9571 0 -0 37.907 PRESSURE: 3022600 -10945.5 -74.0939 29.9117 -74.0939 -12128.7 -98.3837 30.5081 -92.3285 -13686.9 GPRESSURE: 3022600 980.572 -76.4117 48.5772 -39.2944 411.899 -52.4193 22.0193 -134.285 -1321.52 PRESSAVG: 3022600 792.71 -79.0428 -40.5927 -79.0428 294.018 114.009 -35.9905 120.15 -1094.43 GPRESSAVG: 3022600 787.023 -71.0718 -26.8779 -96.2914 295.74 127.524 -42.8986 112.922 -1101.14 ENERGY: 3022600 6465.6240 12277.0258 4947.2379 245.9398 -113742.0648 1416.0688 1.5055 0.0000 35368.9522 -53019.7107 309.8808 -88388.6629 -52841.9954 309.9620 -12253.6970 23.6519 456066.0670 -2.5690 -6.1267 SMD 3022700 -16.0014 -4.73939 -25.1955 0 -0 120.357 PRESSURE: 3022700 -11165.3 387.464 -160.454 387.464 -12097.4 98.1862 -166.006 98.952 -12884.9 GPRESSURE: 3022700 698.293 396.526 -189.693 268.386 258.581 132.487 -140.424 118.504 -842.46 PRESSAVG: 3022700 787.773 -0.916094 -62.8846 -0.916094 286.756 181.801 -66.4851 183.581 -1110.9 GPRESSAVG: 3022700 797.378 -5.42769 -60.1021 3.91272 284.065 170.932 -70.3481 186.271 -1112.6 ENERGY: 3022700 6448.7926 12159.3182 4944.9105 263.3306 -113106.8706 1028.0240 2.2023 0.0000 35209.4385 -53050.8539 308.4832 -88260.2924 -52860.9022 309.5640 -12049.1695 38.1380 457009.0701 -12.1245 -10.3861 SMD 3022800 -15.7819 -4.7537 -25.2808 0 -0 149.656 PRESSURE: 3022800 -11030.6 -83.008 -149.82 -83.008 -11896 268.719 -154.241 266.473 -12734.2 GPRESSURE: 3022800 864.481 -116.362 11.5755 35.2515 348.053 202.751 163.024 300.311 -677.22 PRESSAVG: 3022800 628.446 40.9714 -48.3382 40.9714 319.005 111.335 -54.7017 108.96 -1034.81 GPRESSAVG: 3022800 634.557 41.2598 -57.849 45.5561 322.401 112.995 -41.7035 102.487 -1034.56 ENERGY: 3022800 6446.5716 12278.8335 5036.1319 260.3007 -113238.7478 1249.9318 1.0690 0.0000 34950.8265 -53015.0827 306.2174 -87965.9093 -52833.2477 309.2896 -11886.9398 178.4377 456302.5867 -29.1200 -25.8671 SMD 3022900 -16.3047 -4.55914 -25.0466 0 -0 67.9478 PRESSURE: 3022900 -12082.3 -211.354 36.6645 -211.354 -12052.9 -273.422 33.6729 -281.854 -13017.8 GPRESSURE: 3022900 382.923 -55.9106 -55.8305 -23.0881 415.804 -160.313 109.193 -141.816 -1112.52 PRESSAVG: 3022900 660.643 -12.4718 -23.2037 -12.4718 356.769 80.0107 -24.4003 74.9755 -1107.04 GPRESSAVG: 3022900 661.744 -9.44117 -27.8023 -14.6882 358.984 95.2249 -24.5756 81.4033 -1111.21 ENERGY: 3022900 6416.5949 12375.8508 4957.7752 238.9038 -113360.4170 1219.7856 1.6036 0.0000 35104.4638 -53045.4395 307.5635 -88149.9033 -52854.5979 308.9905 -12384.3337 -104.5968 455814.6499 -29.8772 -30.1609 SMD 3023000 -16.2683 -4.37491 -24.5719 0 0 -97.3206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3023000 -11276.3 -255.079 -136.281 -255.079 -12490.6 105.173 -133.065 103.62 -13739.2 GPRESSURE: 3023000 772.673 -34.909 -112.454 -69.9612 255.732 285.151 -34.0117 136.904 -1445.81 PRESSAVG: 3023000 733.532 -64.9066 -77.7886 -64.9066 358.567 -12.0486 -77.6288 -15.5427 -1035.95 GPRESSAVG: 3023000 731.985 -78.6814 -72.7572 -63.6126 350.004 -28.6943 -80.9183 -5.30539 -1031.48 TIMING: 3023000 CPU: 40463.2, 0.0229422/step Wall: 40463.2, 0.0229422/step, 26.9953 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3023000 6435.1051 12299.8463 5016.8882 258.2809 -113570.9072 1207.7590 1.2926 0.0000 35324.9266 -53026.8086 309.4950 -88351.7352 -52845.7291 309.4640 -12502.0322 -139.1364 455899.8764 18.7150 16.8381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3023000 WRITING COORDINATES TO DCD FILE AT STEP 3023000 WRITING COORDINATES TO RESTART FILE AT STEP 3023000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3023000 FINISHED WRITING RESTART VELOCITIES SMD 3023100 -16.1419 -4.38123 -24.5317 0 0 -111.604 PRESSURE: 3023100 -11444.6 97.2366 123.787 97.2366 -12553.9 281.989 126.924 278.85 -13696.4 GPRESSURE: 3023100 611.095 121.016 98.8314 96.1026 114.1 254.039 54.9736 196.972 -1364.22 PRESSAVG: 3023100 726.581 -73.7975 4.89912 -73.7975 405.605 -31.7527 7.75324 -35.0329 -1098.03 GPRESSAVG: 3023100 716.343 -67.9239 2.27934 -78.5409 407.948 -32.2953 2.13425 -53.5132 -1101.34 ENERGY: 3023100 6419.6701 12301.2394 4958.5740 228.5841 -113143.6268 994.0830 0.4882 0.0000 35084.2539 -53156.7340 307.3864 -88240.9879 -52966.3313 309.6358 -12564.9820 -213.0100 456405.7541 11.3844 7.6493 SMD 3023200 -16.0427 -5.1754 -24.8925 0 -0 13.3663 PRESSURE: 3023200 -11331.8 -161.567 -36.4376 -161.567 -12023 -193.012 -34.9167 -201.833 -12981 GPRESSURE: 3023200 983.869 -84.1085 -126.036 -190.146 481.568 -307.973 39.1419 -364.553 -842.376 PRESSAVG: 3023200 646.401 -43.2637 -66.7156 -43.2637 365.806 42.1927 -64.8648 36.2904 -1043.92 GPRESSAVG: 3023200 650.083 -42.8532 -60.3995 -44.6329 358.738 38.9222 -56.6546 44.4849 -1046.35 ENERGY: 3023200 6353.1832 12364.6002 5025.8448 258.3473 -113408.2294 1226.2872 1.5118 0.0000 35095.8696 -53082.5854 307.4882 -88178.4550 -52894.8077 308.6285 -12111.9542 207.6870 455710.5580 -10.5694 -12.5098 LDB: ============= START OF LOAD BALANCING ============== 40475.4 LDB: ============== END OF LOAD BALANCING =============== 40475.4 SMD 3023300 -16.1286 -5.43914 -25.3295 0 -0 164.825 PRESSURE: 3023300 -11571.2 66.7665 25.6945 66.7665 -12215.9 80.4008 24.5182 71.1539 -13736.7 GPRESSURE: 3023300 526.885 -281.629 86.139 -133.689 -82.3786 -68.4504 181.356 -248.102 -1599.2 PRESSAVG: 3023300 829.979 -123.625 16.159 -123.625 352.811 45.4184 15.6277 38.9469 -1210.73 GPRESSAVG: 3023300 825.873 -127.053 15.0864 -111.811 365.325 55.2945 18.4669 40.3177 -1208.04 ENERGY: 3023300 6414.0872 12278.7049 4959.9241 237.9130 -113386.5954 1105.3174 1.6863 0.0000 35338.8164 -53050.1462 309.6167 -88388.9626 -52864.5616 309.0573 -12507.9382 -384.8966 455775.4316 -9.3149 -5.6133 LDB: ============= START OF LOAD BALANCING ============== 40477.7 LDB: TIME 40477.7 LOAD: AVG 1.51132 MAX 1.55301 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22851 LDB: TIME 40477.7 LOAD: AVG 1.51132 MAX 1.55301 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22851 LDB: ============== END OF LOAD BALANCING =============== 40477.7 SMD 3023400 -15.7364 -5.18059 -25.1332 0 -0 96.2829 PRESSURE: 3023400 -11453.2 76.3228 -19.6318 76.3228 -12012.6 366.247 -20.7928 361.818 -13279.1 GPRESSURE: 3023400 503.582 -205.506 51.2734 -31.5197 193.218 -55.1659 90.2282 -1.39307 -992.664 PRESSAVG: 3023400 811.767 -37.5557 -26.9367 -37.5557 405.487 170.667 -25.3754 165.124 -1178.8 GPRESSAVG: 3023400 816.155 -37.2799 -22.645 -40.8446 394.099 166.238 -36.1759 158.075 -1175.82 ENERGY: 3023400 6430.9132 12339.3008 5006.3424 251.9163 -113487.0928 1164.9571 2.1161 0.0000 35314.4999 -52977.0469 309.4037 -88291.5469 -52794.1305 310.0498 -12248.3152 -98.6214 455410.9922 12.8174 11.4782 SMD 3023500 -15.6817 -4.46046 -24.8546 0 0 -0.848915 PRESSURE: 3023500 -11169.4 -60.5495 403.326 -60.5495 -11931.6 126.757 412.273 117.816 -13307.8 GPRESSURE: 3023500 705.386 -254.605 434.471 -135.079 317.315 -219.346 340.229 -218.812 -1137.12 PRESSAVG: 3023500 690.777 -51.8149 -80.115 -51.8149 284.81 33.4964 -75.1393 26.0816 -1101 GPRESSAVG: 3023500 691.128 -50.0222 -83.1629 -59.8142 294.259 31.7893 -73.3367 30.8816 -1103.98 ENERGY: 3023500 6397.0185 12232.5807 4984.8970 263.3706 -113240.5214 1013.6950 2.6223 0.0000 35317.3894 -53028.9478 309.4290 -88346.3372 -52834.4542 310.2092 -12136.2405 -38.1394 456230.2325 -41.8029 -39.5306 SMD 3023600 -15.9916 -4.30562 -24.8178 0 0 -13.9786 PRESSURE: 3023600 -11655.8 152.031 -100.733 152.031 -11287.9 282.063 -88.1098 271.293 -13256.1 GPRESSURE: 3023600 666.198 30.195 -240.318 -0.646345 702.954 198.001 -43.6052 186.76 -1227.06 PRESSAVG: 3023600 663.416 -97.2815 11.8611 -97.2815 390.396 98.1388 23.675 85.5403 -1138.95 GPRESSAVG: 3023600 669.15 -86.423 4.46224 -90.6675 395.445 108.647 31.5201 80.4992 -1135.49 ENERGY: 3023600 6438.7406 12153.8083 5006.9716 235.0170 -113464.0953 1306.9218 1.8986 0.0000 35205.9696 -53114.7678 308.4528 -88320.7374 -52928.7117 309.6813 -12066.6202 47.3651 456532.8880 -28.3790 -23.6315 SMD 3023700 -16.1491 -4.53263 -25.2301 0 -0 128.915 PRESSURE: 3023700 -11213 173.855 52.3899 173.855 -11577.9 157.505 58.2844 157.323 -12785.5 GPRESSURE: 3023700 1260.48 228.128 61.5101 121.111 818.465 -125.321 81.4894 14.6585 -567.1 PRESSAVG: 3023700 683.201 -82.6849 59.117 -82.6849 350.443 73.5916 70.8587 71.1476 -998.308 GPRESSAVG: 3023700 668.051 -87.8736 71.7077 -91.4801 363.92 70.7673 55.0445 76.1764 -991.469 ENERGY: 3023700 6344.5990 12237.7654 5022.2077 258.2582 -113660.0609 1553.4166 1.2395 0.0000 35189.9794 -53052.5952 308.3127 -88242.5745 -52870.7405 308.8774 -11858.8387 503.9484 456492.6646 11.7789 13.5006 SMD 3023800 -16.1594 -4.9205 -25.2341 0 -0 129.961 PRESSURE: 3023800 -11666.5 210.421 206.807 210.421 -12466.9 -19.4244 205.822 -28.9436 -13006.9 GPRESSURE: 3023800 607.341 24.2557 97.387 136.475 257.88 50.6935 119.921 74.6462 -909.153 PRESSAVG: 3023800 697.56 -6.56343 -10.7966 -6.56343 321.259 36.6563 -6.88049 31.6449 -978.516 GPRESSAVG: 3023800 701.674 -21.1565 -15.7148 1.11734 303.71 36.0109 -5.62515 32.6544 -985.108 ENERGY: 3023800 6425.2720 12370.9397 5029.9804 241.7573 -113346.4128 1326.7109 0.6674 0.0000 34888.6956 -53062.3895 305.6731 -87951.0851 -52887.5937 308.8304 -12380.1325 -14.6441 456839.7276 13.4345 6.7585 SMD 3023900 -15.643 -5.09803 -25.1048 0 -0 84.7015 PRESSURE: 3023900 -12072.6 -59.9194 -153.626 -59.9194 -12573.6 -50.1676 -153.7 -55.6064 -13323.3 GPRESSURE: 3023900 206.328 -56.9591 -170.962 63.5035 81.6349 -42.5073 -76.4115 -106.835 -1009.27 PRESSAVG: 3023900 579.461 -37.6831 -134.793 -37.6831 314.921 95.7941 -135.203 86.9327 -888.67 GPRESSAVG: 3023900 577.48 -23.419 -138.038 -42.5827 317.143 98.236 -125.613 85.2707 -889.28 ENERGY: 3023900 6423.4450 12212.3722 5010.2173 262.3227 -113564.1017 1256.0976 2.3691 0.0000 35335.2324 -53062.0453 309.5853 -88397.2777 -52883.2514 309.4280 -12656.5015 -240.4370 456071.3056 1.9040 1.7812 SMD 3024000 -15.8978 -5.0155 -24.76 0 0 -35.4295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3024000 -12017.8 148.347 347.471 148.347 -11752.4 311.871 354.977 309.77 -13300.3 GPRESSURE: 3024000 307.101 157.315 136.284 155.109 719.302 247.607 163.168 224.203 -1024.88 PRESSAVG: 3024000 705.743 -78.7523 86.7867 -78.7523 348.855 122.953 89.6611 118.591 -1006.38 GPRESSAVG: 3024000 703.496 -77.7199 97.6058 -82.4486 346.646 113.954 79.577 124.649 -1008.02 TIMING: 3024000 CPU: 40486.1, 0.0229774/step Wall: 40486.1, 0.0229774/step, 27.0304 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3024000 6303.2887 12330.8726 5036.0261 240.9787 -113429.7635 1314.3338 3.5194 0.0000 35217.1755 -52983.5686 308.5510 -88200.7441 -52803.3183 309.9288 -12356.8234 0.5086 455583.2164 16.0733 14.0402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3024000 WRITING COORDINATES TO DCD FILE AT STEP 3024000 WRITING COORDINATES TO RESTART FILE AT STEP 3024000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3024000 FINISHED WRITING RESTART VELOCITIES SMD 3024100 -15.8525 -5.61313 -24.9091 0 -0 16.0006 PRESSURE: 3024100 -11221.8 203.436 -187.411 203.436 -10966.3 99.397 -182.937 90.5096 -12823.6 GPRESSURE: 3024100 822.934 236.371 -222.558 96.2561 970.896 34.5691 -209.667 5.62711 -556.926 PRESSAVG: 3024100 564.629 16.5248 40.6064 16.5248 378.693 160.872 50.1291 155.673 -1001.76 GPRESSAVG: 3024100 565.243 7.44112 27.1113 16.7225 377.954 159.076 58.1581 146.006 -1003.77 ENERGY: 3024100 6403.4424 12311.1924 4968.4050 251.7558 -113565.1687 1434.4871 2.6261 0.0000 35164.8703 -53028.3895 308.0927 -88193.2598 -52847.5911 309.6885 -11670.5636 412.3016 454569.8130 -19.4809 -20.1925 SMD 3024200 -15.6118 -5.06129 -24.8311 0 0 -11.4291 PRESSURE: 3024200 -11558.6 -198.963 -322.424 -198.963 -12038 79.5487 -321.688 67.3793 -13530.2 GPRESSURE: 3024200 214.444 -149.497 -160.621 -190.956 -138 104.831 -214.373 -203.849 -1348.66 PRESSAVG: 3024200 680.696 -37.7065 -72.2718 -37.7065 401.009 29.0397 -69.6151 20.3264 -1035.74 GPRESSAVG: 3024200 689.213 -35.0436 -64.0818 -39.2339 397.202 28.0836 -67.5488 28.9694 -1033.5 ENERGY: 3024200 6380.7992 12235.8124 4979.3024 260.6317 -113233.9755 1012.4519 1.3910 0.0000 35369.1226 -52994.4644 309.8823 -88363.5870 -52807.8926 309.7402 -12375.5773 -424.0719 455978.1858 15.3232 17.6399 SMD 3024300 -16.074 -4.48137 -25.0653 0 -0 69.5738 PRESSURE: 3024300 -10811.1 -168.932 -127.819 -168.932 -11620.3 -82.3327 -123.442 -91.0958 -12645.4 GPRESSURE: 3024300 1066.89 -17.2623 -57.4402 -1.32568 455.89 119.291 42.6652 -4.41916 -627.602 PRESSAVG: 3024300 830.47 -60.6095 -61.3714 -60.6095 258.015 64.2989 -58.4384 50.9043 -1074.17 GPRESSAVG: 3024300 826.806 -57.4671 -63.9419 -58.1402 261.024 64.9873 -59.5669 51.9015 -1069.09 ENERGY: 3024300 6304.5959 12263.3117 5063.3851 257.2548 -113177.5381 1176.6422 1.2293 0.0000 35112.7638 -52998.3552 307.6362 -88111.1190 -52818.1366 310.1650 -11692.2818 298.3924 455132.8328 4.7708 6.2475 SMD 3024400 -16.2175 -4.66954 -25.0523 0 -0 64.7258 PRESSURE: 3024400 -11174.7 -257.084 -372.029 -257.084 -11997.6 281.873 -360.493 273.337 -12886.2 GPRESSURE: 3024400 1002.92 -102.802 -111.52 -53.0284 382.607 129.435 -121.808 113.512 -624.402 PRESSAVG: 3024400 645.919 -121.323 -3.97606 -121.323 333.423 29.916 4.3737 21.7154 -963.176 GPRESSAVG: 3024400 647.785 -123.562 -1.40411 -116.239 336.31 33.7136 8.47784 16.6404 -962.391 ENERGY: 3024400 6450.1076 12241.7324 5000.3646 259.6276 -113433.9435 1488.7205 2.1803 0.0000 35025.2814 -52965.9291 306.8697 -87991.2105 -52785.8501 308.7920 -12019.4621 253.7076 454993.1900 5.3888 7.2345 SMD 3024500 -16.0754 -5.08436 -24.8452 0 0 -7.58651 PRESSURE: 3024500 -12560.9 32.8388 -80.0428 32.8388 -12281.2 141.675 -62.8317 139.537 -13596.4 GPRESSURE: 3024500 -92.4081 -132.3 23.4372 20.2742 -119.451 92.7708 33.9052 229.29 -1425.99 PRESSAVG: 3024500 622.502 -68.7484 -58.2652 -68.7484 304.347 35.2876 -44.2649 30.128 -929.621 GPRESSAVG: 3024500 629.199 -67.0644 -64.5911 -73.228 304.587 33.7259 -50.4176 30.6267 -930.026 ENERGY: 3024500 6359.0247 12391.2999 5015.3187 229.2104 -113437.2041 1100.2809 3.2694 0.0000 35307.2320 -53031.5682 309.3400 -88338.8002 -52845.0571 309.1967 -12812.8201 -545.9486 455981.3426 -0.9239 1.2533 SMD 3024600 -15.615 -4.55357 -24.641 0 0 -78.8693 PRESSURE: 3024600 -11795.1 -237.823 -247.641 -237.823 -11809.1 134.863 -233.827 136.173 -13367.5 GPRESSURE: 3024600 691.893 -222.766 -230.236 -48.8551 450.679 -123.648 -144.457 -224.553 -1005.07 PRESSAVG: 3024600 626.072 -186.733 -11.4962 -186.733 405.163 46.3106 6.32244 47.2525 -869.562 GPRESSAVG: 3024600 618.281 -186.732 -0.988419 -190.298 397.493 41.9992 14.775 37.816 -869.63 ENERGY: 3024600 6272.8714 12444.9204 5009.2405 233.8770 -113581.8289 1269.3789 2.3842 0.0000 35317.8020 -53031.3544 309.4326 -88349.1565 -52838.9579 309.6267 -12323.8920 45.8329 455254.2925 53.8913 48.7148 SMD 3024700 -15.2114 -4.52539 -24.8097 0 0 -20.6092 PRESSURE: 3024700 -11467 -119.25 82.1193 -119.25 -11920 14.0731 105.493 11.0557 -13055.5 GPRESSURE: 3024700 666.527 -111.062 64.2542 -97.3438 243.888 -148.489 151.741 -65.5816 -894.53 PRESSAVG: 3024700 545.165 -152.579 -133.482 -152.579 395.108 35.9731 -115.042 36.7985 -1015.58 GPRESSAVG: 3024700 546.934 -150.155 -138.227 -143.651 389.119 50.0801 -113.358 46.3838 -1017.77 ENERGY: 3024700 6405.7682 12313.4811 5054.1197 250.2947 -113635.7828 1273.2657 3.1964 0.0000 35312.3333 -53023.3239 309.3847 -88335.6572 -52829.4974 308.8352 -12147.4823 5.2950 456085.1291 -25.1013 -27.2397 SMD 3024800 -15.4065 -4.87895 -24.8363 0 0 -11.6988 PRESSURE: 3024800 -11537.1 -186.363 147.938 -186.363 -11391 387.029 171.191 387.35 -13268.4 GPRESSURE: 3024800 700.575 -328.779 85.5415 -90.8483 689.572 379.029 95.6636 262.838 -910.018 PRESSAVG: 3024800 704.668 -154.117 -51.1521 -154.117 386.141 -4.70515 -27.023 -6.62473 -1113.51 GPRESSAVG: 3024800 700.431 -157.757 -59.2153 -146.442 409.817 -16.7037 -27.9114 -0.0604128 -1118.91 ENERGY: 3024800 6436.1183 12250.3889 5038.9511 253.4814 -113462.7388 1282.3933 3.6277 0.0000 35219.9677 -52977.8104 308.5755 -88197.7781 -52795.0156 309.4811 -12065.4732 160.0432 455119.1729 -7.5663 -2.8879 SMD 3024900 -15.6456 -4.80969 -24.8689 0 0 -0.730744 PRESSURE: 3024900 -11249.1 -228.654 -46.0053 -228.654 -11989.3 429.645 -32.0301 427.395 -13032.5 GPRESSURE: 3024900 1245.83 -142.726 -121.969 -1.02295 418.738 455.675 -198.272 229.713 -852.508 PRESSAVG: 3024900 765.248 -75.9349 88.7999 -75.9349 360.5 9.4604 106.169 9.51729 -1096.34 GPRESSAVG: 3024900 764.838 -74.3829 95.9858 -83.7662 359.841 23.9556 106.399 6.95784 -1095.16 ENERGY: 3024900 6430.9481 12286.8538 4984.5914 249.5865 -113497.5484 1291.4170 2.9544 0.0000 35352.1606 -52899.0366 309.7336 -88251.1972 -52715.3344 309.5869 -12090.3034 270.6866 455112.3368 9.8013 9.8386 SMD 3025000 -15.4549 -4.70847 -24.9081 0 -0 12.5243 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3025000 -11533.4 -246.91 -95.349 -246.91 -12476.4 133.838 -92.2435 130.547 -13367.1 GPRESSURE: 3025000 862.242 -122.023 -163.549 13.6721 -200.612 23.3253 -267.56 194.504 -1140.47 PRESSAVG: 3025000 818.371 -165.419 -46.1285 -165.419 309.161 18.8384 -34.765 16.2671 -1172.19 GPRESSAVG: 3025000 823.343 -157.066 -46.0788 -166.358 298.749 9.98294 -33.0993 16.221 -1170.3 TIMING: 3025000 CPU: 40509.2, 0.0230301/step Wall: 40509.2, 0.0230301/step, 27.0859 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3025000 6496.3929 12350.3768 4980.1301 239.9177 -113359.5758 1177.1979 2.2296 0.0000 35279.8189 -52833.5120 309.0998 -88113.3309 -52649.6256 310.4328 -12458.9479 -159.6152 454550.6442 -14.8863 -16.0678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3025000 WRITING COORDINATES TO DCD FILE AT STEP 3025000 WRITING COORDINATES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART VELOCITIES SMD 3025100 -15.8046 -4.29096 -24.788 0 0 -29.538 PRESSURE: 3025100 -11374.7 -151.354 -99.61 -151.354 -11520.7 127.004 -95.7058 117.535 -12842.2 GPRESSURE: 3025100 918.307 -122.375 -12.2551 -6.962 826.738 266.973 17.8797 39.1232 -869.175 PRESSAVG: 3025100 812.346 -37.323 -45.6392 -37.323 489.965 16.1464 -42.1561 12.2211 -1239.85 GPRESSAVG: 3025100 805.589 -44.2162 -40.875 -40.7172 484.968 15.6042 -52.6007 12.7388 -1239.48 ENERGY: 3025100 6354.2939 12236.2633 5025.8137 255.4562 -113422.7349 1267.6769 1.0847 0.0000 35346.8529 -52935.2932 309.6871 -88282.1461 -52740.7199 310.2885 -11912.5221 291.9565 454553.2373 20.8199 17.0260 SMD 3025200 -16.1574 -3.72299 -24.8589 0 0 -5.24116 PRESSURE: 3025200 -11939.6 329.386 -158.676 329.386 -11826.1 -12.173 -153.855 -29.182 -13884.6 GPRESSURE: 3025200 142.176 156.877 -40.0907 309.479 298.481 -70.541 93.7054 29.0107 -1649.56 PRESSAVG: 3025200 719.7 -1.03858 94.6753 -1.03858 562.228 -88.7562 99.6963 -104.016 -1268.94 GPRESSAVG: 3025200 728.012 -4.16249 87.0822 -3.61622 562.033 -81.8207 113.445 -112.964 -1270.94 ENERGY: 3025200 6414.5885 12268.9305 5000.9710 249.8779 -113342.7685 1073.4603 1.2669 0.0000 35386.6667 -52947.0067 310.0360 -88333.6734 -52753.6115 310.0730 -12550.0852 -402.9691 454640.2661 4.3281 6.3698 SMD 3025300 -16.1363 -3.67808 -25.0827 0 -0 72.1638 PRESSURE: 3025300 -11417.3 -87.6006 21.907 -87.6006 -11910.4 -14.2053 21.2379 -33.3202 -13498 GPRESSURE: 3025300 780.134 -158.533 37.8235 114.785 347.201 -182.365 17.767 -33.208 -1390.25 PRESSAVG: 3025300 786.822 72.6061 -11.0395 72.6061 461.5 17.9955 -8.59205 -0.422236 -1280.94 GPRESSAVG: 3025300 784.88 76.2586 -17.0866 80.1682 469.216 17.4287 -18.9092 9.04561 -1274.33 ENERGY: 3025300 6418.4738 12307.9358 4987.0101 258.2299 -113093.8671 1058.5580 1.1406 0.0000 35082.7652 -52979.7536 307.3734 -88062.5188 -52795.4221 310.0848 -12275.2431 -87.6391 454068.8846 -10.8733 -6.7438 SMD 3025400 -16.4126 -3.87978 -24.9475 0 -0 24.8229 PRESSURE: 3025400 -11785.6 98.811 23.5556 98.811 -11770.9 23.4737 26.8025 12.3949 -13964.7 GPRESSURE: 3025400 648.657 204.593 246.474 53.5757 276.173 50.9324 -49.1718 55.2912 -1845.89 PRESSAVG: 3025400 861.673 -0.668428 -4.01967 -0.668428 392.359 12.5318 -3.67412 -3.92458 -1215.2 GPRESSAVG: 3025400 855.152 -4.90022 -1.22242 -11.6923 389.137 12.0062 -4.98538 -14.3655 -1217.63 ENERGY: 3025400 6594.3585 12236.7637 4984.0205 239.1770 -113291.3868 1128.3210 0.8938 0.0000 35170.1316 -52937.7205 308.1388 -88107.8521 -52754.4177 309.3725 -12507.1019 -307.0194 454647.1871 12.9444 8.8861 SMD 3025500 -16.196 -3.86922 -25.2217 0 -0 119.747 PRESSURE: 3025500 -11490.9 -237.401 6.58877 -237.401 -11450.4 -152.529 13.987 -149.769 -13682.6 GPRESSURE: 3025500 983.741 -287.018 101.58 -10.4503 790.03 -91.2341 -21.6903 58.524 -1364.99 PRESSAVG: 3025500 835.783 -25.245 44.7848 -25.245 413.413 41.4911 52.6283 37.9955 -1280.74 GPRESSAVG: 3025500 845.268 -19.4978 50.7346 -10.5391 400.543 38.0239 56.839 44.436 -1284.05 ENERGY: 3025500 6404.3941 12301.8565 5026.5560 262.1172 -113429.1155 1263.1650 1.0663 0.0000 35171.9280 -52998.0325 308.1546 -88169.9605 -52810.8221 309.8248 -12207.9891 136.2618 455295.6522 -10.5139 -12.7471 SMD 3025600 -15.5642 -3.96153 -24.9398 0 -0 21.4818 PRESSURE: 3025600 -11576 62.7964 -119.723 62.7964 -12084.7 -245.346 -115.86 -249.161 -13280.1 GPRESSURE: 3025600 859.194 81.5544 -95.4564 2.09548 445.961 -104.129 -3.77975 -118.278 -946.454 PRESSAVG: 3025600 940.839 26.6865 -55.6435 26.6865 370.589 -78.4099 -48.4075 -76.9828 -1269.12 GPRESSAVG: 3025600 928.576 18.8181 -54.0742 12.1834 386.976 -74.8881 -44.6511 -74.5758 -1257.99 ENERGY: 3025600 6464.7140 12206.0129 4958.1729 251.2399 -113466.5173 1209.2058 0.9645 0.0000 35444.6653 -52931.5421 310.5441 -88376.2074 -52736.5946 309.5770 -12313.5621 119.5671 454480.1961 14.1035 19.1862 SMD 3025700 -15.5669 -3.44657 -25.0815 0 -0 70.3509 PRESSURE: 3025700 -11459.4 -200.503 -105.004 -200.503 -12045.5 -30.2155 -99.9656 -31.809 -13696.9 GPRESSURE: 3025700 499.274 -116.351 -55.9532 -323.88 330.641 39.729 11.2263 -32.1262 -1368.21 PRESSAVG: 3025700 771.796 -100.476 85.3675 -100.476 492.429 29.208 89.2462 27.0111 -1253.61 GPRESSAVG: 3025700 773.874 -97.6881 69.115 -94.8227 492.116 28.2208 81.3229 25.3045 -1257.3 ENERGY: 3025700 6434.1825 12347.6657 4976.3598 241.7840 -113126.0578 1085.7037 0.7990 0.0000 35189.2635 -52850.2996 308.3064 -88039.5631 -52657.0349 309.3001 -12400.5806 -179.4305 455092.1948 3.5391 2.8979 SMD 3025800 -15.651 -3.50044 -24.9928 0 -0 39.1827 PRESSURE: 3025800 -11133.5 43.2425 -179.229 43.2425 -12154.7 200.224 -159.826 205.114 -12952.7 GPRESSURE: 3025800 1163.07 -98.8015 -29.3347 44.9275 533.805 102.709 88.0794 294.072 -781.13 PRESSAVG: 3025800 682.625 -112.607 -57.1077 -112.607 438.179 24.0918 -43.6581 26.1786 -1151.19 GPRESSAVG: 3025800 693.073 -110.458 -41.159 -108.429 429.806 20.395 -43.8143 36.9897 -1151.67 ENERGY: 3025800 6476.4913 12260.1352 4984.6007 251.2511 -113326.9722 1354.9985 2.4721 0.0000 35150.4985 -52846.5248 307.9668 -87997.0233 -52671.3310 309.9406 -12080.2767 305.2499 454639.8316 -10.1296 -9.5967 SMD 3025900 -15.3336 -3.34603 -25.3367 0 -0 158.302 PRESSURE: 3025900 -11706.2 10.8805 65.9787 10.8805 -12582.6 245.859 77.7492 248.472 -13216.3 GPRESSURE: 3025900 631.511 77.3952 14.1728 -16.545 94.9285 152.049 86.6178 216.099 -1220.66 PRESSAVG: 3025900 761.926 -75.8706 -59.6238 -75.8706 350.825 131.848 -43.2314 137.347 -1144.68 GPRESSAVG: 3025900 760.304 -76.5392 -61.9174 -74.7968 357.225 134.894 -41.1435 122.445 -1156.25 ENERGY: 3025900 6438.6259 12195.7110 4967.8269 247.5064 -113123.6281 1197.1810 1.6880 0.0000 35249.2179 -52825.8710 308.8317 -88075.0888 -52637.2432 309.2428 -12501.7044 -164.7415 455138.5142 -10.6423 -12.9061 SMD 3026000 -15.429 -3.52894 -25.1957 0 -0 108.972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3026000 -11024.9 -314.504 -163.189 -314.504 -11521.6 -71.1063 -151.795 -71.3141 -12657.6 GPRESSURE: 3026000 1364.78 -115.396 -59.0146 -41.8623 881.562 -158.821 12.9421 -77.4915 -492.537 PRESSAVG: 3026000 686.992 -149.144 -32.3327 -149.144 335.636 44.6463 -20.3015 44.1984 -1089.48 GPRESSAVG: 3026000 686.084 -147.177 -24.6004 -159.968 331.936 42.5479 -19.3724 49.1689 -1088.11 TIMING: 3026000 CPU: 40532.1, 0.0229432/step Wall: 40532.1, 0.0229432/step, 26.9773 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3026000 6293.7419 12327.1584 4997.0126 242.9553 -113643.2866 1591.7255 1.2475 0.0000 35367.2071 -52822.2384 309.8655 -88189.4455 -52630.1201 310.1153 -11734.6900 584.6029 454489.0167 -22.2837 -23.3617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3026000 WRITING COORDINATES TO DCD FILE AT STEP 3026000 WRITING COORDINATES TO RESTART FILE AT STEP 3026000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3026000 FINISHED WRITING RESTART VELOCITIES SMD 3026100 -15.5475 -3.64722 -25.3751 0 -0 170.947 PRESSURE: 3026100 -11258.8 43.3325 -24.317 43.3325 -11913.8 138.716 -12.8196 126.393 -13069.4 GPRESSURE: 3026100 1056.36 -29.3237 77.1682 128.253 437.898 92.5706 26.2926 32.2278 -901.294 PRESSAVG: 3026100 737.823 -147.217 -40.2562 -147.217 388.617 -2.90063 -29.4997 -12.7448 -1124 GPRESSAVG: 3026100 729.547 -154.334 -46.5738 -136.664 392.818 -2.99667 -29.7508 -12.2769 -1125.74 ENERGY: 3026100 6399.3565 12244.5077 5041.9919 246.5055 -113451.4805 1422.3149 1.4476 0.0000 35247.6738 -52847.6826 308.8182 -88095.3564 -52668.0052 309.8210 -12080.6631 197.6536 455773.5345 0.8121 -1.1259 SMD 3026200 -15.6173 -3.91301 -25.2483 0 -0 126.562 PRESSURE: 3026200 -11605.8 -58.222 131.191 -58.222 -12046.2 33.0933 140.797 24.0331 -13594.5 GPRESSURE: 3026200 569.262 167.624 48.0842 168.565 481.06 50.8642 149.211 -13.3333 -1474.27 PRESSAVG: 3026200 787.18 -62.3875 -24.1812 -62.3875 381.982 115.894 -12.853 106.39 -1147.64 GPRESSAVG: 3026200 792.061 -41.891 -30.7442 -70.6047 380.833 110.899 -15.7059 101.426 -1148.15 ENERGY: 3026200 6379.4004 12318.7948 4996.5338 272.9291 -113664.0872 1379.6275 2.2159 0.0000 35402.4857 -52912.0999 310.1746 -88314.5856 -52726.7114 309.8490 -12415.4699 -141.3160 456239.1445 7.1756 8.2471 SMD 3026300 -15.6209 -3.97408 -25.2021 0 -0 110.174 PRESSURE: 3026300 -11380.8 -333.114 290.4 -333.114 -11571.7 247.39 303.572 236.673 -13703.6 GPRESSURE: 3026300 885.837 -186.692 223.895 -165.172 427.213 98.8549 204.144 59.7701 -1391.06 PRESSAVG: 3026300 721.074 -32.0916 81.1296 -32.0916 525.231 71.0132 91.0341 65.7824 -1209.71 GPRESSAVG: 3026300 729.994 -49.625 79.6478 -26.019 525.302 75.0865 88.3575 59.8138 -1210.93 ENERGY: 3026300 6388.6030 12279.8214 4969.7056 241.3108 -113650.1182 1432.3919 2.4539 0.0000 35356.9137 -52978.9179 309.7753 -88335.8316 -52788.2245 309.3307 -12218.7188 -26.0037 454754.8087 12.1993 14.7886 SMD 3026400 -15.4636 -4.0169 -25.2559 0 -0 128.487 PRESSURE: 3026400 -12121.2 -69.0967 60.1159 -69.0967 -11320.5 -134.33 65.333 -147.076 -13513 GPRESSURE: 3026400 382.262 -114.017 -161.708 -87.6721 486.524 -141.38 144.901 -72.1101 -1213.59 PRESSAVG: 3026400 713.463 -48.367 45.0407 -48.367 504.895 215.703 55.5459 202.405 -1161.08 GPRESSAVG: 3026400 713.684 -40.1422 46.4377 -56.0299 495.597 218.028 48.7956 210.616 -1151 ENERGY: 3026400 6431.0550 12212.4040 4975.7866 254.3136 -113310.2611 1086.6507 2.9617 0.0000 35391.0396 -52956.0500 310.0743 -88347.0896 -52764.8120 310.2425 -12318.2390 -114.9359 454793.4306 19.0931 19.4265 SMD 3026500 -15.4872 -3.85516 -24.8593 0 0 -9.64 PRESSURE: 3026500 -11444.2 27.1441 105.536 27.1441 -12077.6 463.335 116.168 456.846 -13071.9 GPRESSURE: 3026500 767.984 94.2298 175.332 168.28 322.264 304.416 272.889 146.036 -866.493 PRESSAVG: 3026500 682.045 -34.5491 36.715 -34.5491 431.469 168.494 44.4751 158.727 -1101.44 GPRESSAVG: 3026500 671.473 -39.2565 39.8815 -38.4703 441.404 161.733 34.0328 159.269 -1104.44 ENERGY: 3026500 6411.4674 12294.6097 4993.6303 260.9247 -113613.6784 1362.8104 2.7263 0.0000 35339.7341 -52947.7756 309.6248 -88287.5097 -52760.1569 309.9139 -12197.8881 74.5852 454813.3417 4.0242 2.8113 SMD 3026600 -15.5492 -3.6204 -24.8715 0 0 -5.72191 PRESSURE: 3026600 -11454.6 -24.0247 -208.986 -24.0247 -11758.9 9.26655 -189.053 -3.88511 -13122.6 GPRESSURE: 3026600 757.261 11.6384 -68.8648 41.55 302.728 -101.025 105.937 -1.94545 -1055.34 PRESSAVG: 3026600 763.824 -2.4638 145.336 -2.4638 406.409 131.607 159.975 121.235 -1159.11 GPRESSAVG: 3026600 767.814 -4.5744 143.404 0.356257 405.559 129.867 177.141 117.371 -1163.41 ENERGY: 3026600 6381.2383 12367.9570 5017.5984 235.0553 -113216.7139 1179.5817 3.2460 0.0000 35162.4182 -52869.6189 308.0712 -88032.0371 -52682.5656 309.8920 -12112.0453 1.5492 454275.6051 3.7062 3.3204 SMD 3026700 -15.3594 -3.54878 -25.2139 0 -0 112.876 PRESSURE: 3026700 -11450.2 -37.9943 -352.995 -37.9943 -11617.6 314.342 -342.442 295.328 -12933.1 GPRESSURE: 3026700 623.958 18.9537 -117.596 104.081 669.555 349.633 21.6067 162.322 -815.355 PRESSAVG: 3026700 767.962 8.37367 80.2633 8.37367 402.024 147.437 97.9921 134.303 -1157.43 GPRESSAVG: 3026700 762.294 9.87901 84.0059 9.55278 395.705 157.349 104.052 138.371 -1155.49 ENERGY: 3026700 6429.6001 12137.2081 5022.6039 244.9527 -113357.6326 1193.9749 3.8359 0.0000 35467.6678 -52857.7893 310.7456 -88325.4570 -52669.5407 309.4702 -12000.3018 159.3861 454105.5920 4.1843 0.8355 SMD 3026800 -15.5092 -3.45591 -25.0837 0 -0 67.2948 PRESSURE: 3026800 -11403.2 -207.019 -318.852 -207.019 -12040.6 616.725 -304.128 587.716 -13450.3 GPRESSURE: 3026800 703.921 -353.9 -124.314 -123.454 280.699 420.417 113.224 361.904 -1278.4 PRESSAVG: 3026800 742.358 -44.5348 35.3608 -44.5348 337.599 141.423 46.7292 117.409 -1142.31 GPRESSAVG: 3026800 743.921 -48.1455 34.4767 -37.7532 337.147 134.779 39.4983 118.748 -1144.16 ENERGY: 3026800 6401.8275 12316.1576 4941.0244 259.2006 -113247.6129 1254.1986 5.4401 0.0000 35305.8513 -52763.9129 309.3279 -88069.7642 -52572.4443 310.3159 -12298.0139 -97.9273 455492.9579 -20.7835 -21.0308 SMD 3026900 -15.405 -3.50647 -24.6654 0 0 -78.3781 PRESSURE: 3026900 -11709.1 -266.176 -53.2634 -266.176 -11756.6 483.769 -42.7192 449.567 -13717.1 GPRESSURE: 3026900 465.956 -277.815 -215.03 -233.067 204.496 220.3 37.8726 295.957 -1523.24 PRESSAVG: 3026900 739.668 -146.255 86.9881 -146.255 385.381 239.334 100.328 206.141 -1056.22 GPRESSAVG: 3026900 739.6 -144.726 82.7617 -147.228 389.194 237.381 102.479 202.118 -1054.69 ENERGY: 3026900 6386.5528 12294.3085 5036.8589 255.2810 -113196.5122 1046.1699 3.7880 0.0000 35522.8956 -52650.6575 311.2295 -88173.5530 -52457.7793 310.8145 -12394.2542 -284.2632 455815.7229 22.9430 24.7000 SMD 3027000 -15.4069 -3.89179 -24.7123 0 0 -62.4224 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3027000 -11620.1 -133.183 45.5989 -133.183 -11943.3 845.732 54.5648 816.534 -13489.7 GPRESSURE: 3027000 496.88 -56.5785 -114.149 96.8396 597.661 392.172 -14.1189 421.236 -1267.43 PRESSAVG: 3027000 665.901 -126.949 74.1353 -126.949 296.735 310.924 85.3346 282.097 -1006.41 GPRESSAVG: 3027000 664.804 -135.092 88.4766 -123.025 301.993 308.027 67.9125 282.707 -1007.09 TIMING: 3027000 CPU: 40555.1, 0.0229552/step Wall: 40555.1, 0.0229552/step, 26.9851 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3027000 6409.8341 12234.3221 5047.4116 230.6870 -113268.6590 1235.4433 2.6050 0.0000 35498.7959 -52609.5600 311.0184 -88108.3558 -52424.5303 311.0403 -12351.0552 -57.6278 455679.9278 -14.5925 -13.4311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3027000 WRITING COORDINATES TO DCD FILE AT STEP 3027000 WRITING COORDINATES TO RESTART FILE AT STEP 3027000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3027000 FINISHED WRITING RESTART VELOCITIES SMD 3027100 -15.8682 -4.04171 -25.1472 0 -0 88.3127 PRESSURE: 3027100 -10978.8 -192.362 141.399 -192.362 -11963.3 486.014 145.906 460.95 -12844.4 GPRESSURE: 3027100 1087.16 -155.143 -110.871 -122.408 329.924 357.168 59.7532 291.523 -679.362 PRESSAVG: 3027100 788.63 6.55999 -24.4552 6.55999 353.88 285.515 -19.3924 259.354 -1097.95 GPRESSAVG: 3027100 794.062 15.3848 -35.8557 2.17867 351.091 285.65 0.28342 260.74 -1094.15 ENERGY: 3027100 6432.4032 12337.5023 5027.1116 244.7642 -113272.5023 1262.2700 2.1500 0.0000 35369.4931 -52596.8079 309.8855 -87966.3010 -52406.7418 310.1003 -11928.8306 245.9077 455810.3722 14.8545 17.0021 SMD 3027200 -15.8265 -3.98326 -25.2168 0 -0 112.127 PRESSURE: 3027200 -11956.7 17.2067 -167.45 17.2067 -12146.7 450.592 -166.688 428.788 -13710.5 GPRESSURE: 3027200 101.128 40.6657 -74.7426 84.9561 -90.467 189.977 -106.988 221.118 -1683.03 PRESSAVG: 3027200 739.604 -1.49137 91.3568 -1.49137 424.474 305.667 92.8369 283.535 -1101.47 GPRESSAVG: 3027200 742.009 -0.923442 100.2 4.83748 428.341 302.456 95.2785 278.77 -1106.24 ENERGY: 3027200 6435.4630 12146.9195 4979.8494 229.3702 -113060.3519 1100.6355 1.4320 0.0000 35551.0943 -52615.5880 311.4766 -88166.6823 -52431.1065 311.6552 -12604.6488 -557.4563 456598.6121 20.8709 21.3694 LDB: ============= START OF LOAD BALANCING ============== 40567.3 LDB: ============== END OF LOAD BALANCING =============== 40567.3 SMD 3027300 -15.5744 -4.03565 -25.2962 0 -0 139.361 PRESSURE: 3027300 -11697.3 -122.691 -96.3958 -122.691 -12055.1 316.831 -89.1306 298.724 -13321.2 GPRESSURE: 3027300 690.233 35.4102 -1.85837 116.671 187.438 -59.1692 -41.1271 131.439 -1346.69 PRESSAVG: 3027300 784.865 31.0982 7.57925 31.0982 296.983 151.519 10.0852 129.563 -1160.88 GPRESSAVG: 3027300 788.725 30.2389 -0.997141 27.1898 288.22 154.918 13.5999 134.281 -1162.23 ENERGY: 3027300 6454.0668 12364.2768 5005.0278 235.7834 -113212.7385 1048.5549 2.9001 0.0000 35395.7675 -52706.3612 310.1157 -88102.1288 -52517.8396 310.3083 -12357.8823 -156.3384 455953.2463 -26.3425 -28.4277 LDB: ============= START OF LOAD BALANCING ============== 40569.6 LDB: TIME 40569.6 LOAD: AVG 1.50686 MAX 1.5686 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22628 LDB: TIME 40569.6 LOAD: AVG 1.50686 MAX 1.5686 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22628 LDB: ============== END OF LOAD BALANCING =============== 40569.6 SMD 3027400 -15.9895 -4.22903 -25.0241 0 -0 44.5135 PRESSURE: 3027400 -11559.7 -75.8478 -100.418 -75.8478 -11957.9 270.484 -87.1442 252.511 -13381.6 GPRESSURE: 3027400 788.333 110.972 185.668 33.8516 179.258 68.6771 154.146 86.13 -1361.66 PRESSAVG: 3027400 740.876 99.1278 -77.4173 99.1278 406.577 81.5913 -68.0916 65.9841 -1086.33 GPRESSAVG: 3027400 731.245 91.2216 -70.6956 85.4258 419.96 76.0157 -72.8779 79.1889 -1091.89 ENERGY: 3027400 6389.9361 12193.1445 5041.7964 241.9481 -113107.0183 1088.0162 3.1841 0.0000 35424.4862 -52724.5067 310.3673 -88148.9930 -52528.5364 310.7419 -12299.7246 -131.3554 456606.9515 20.3750 19.7729 SMD 3027500 -16.2212 -4.55914 -25.1018 0 -0 71.1337 PRESSURE: 3027500 -11652.3 -273.63 -113.75 -273.63 -10838.8 27.0586 -100.61 11.9632 -13491.3 GPRESSURE: 3027500 744.289 -136.212 62.1541 -41.4267 1014.77 -181.372 107.612 -154.907 -1300.34 PRESSAVG: 3027500 680.497 17.3354 -9.93156 17.3354 325.335 143.041 5.10268 128.317 -1113.39 GPRESSAVG: 3027500 683.383 28.0219 -15.5542 27.3951 323.398 152.55 13.2189 106.166 -1107.09 ENERGY: 3027500 6366.2005 12288.1247 5026.0285 245.0912 -113460.5703 1373.4627 2.9566 0.0000 35413.9996 -52744.7067 310.2754 -88158.7063 -52558.7000 310.3767 -11994.1527 152.9074 455197.9746 -35.8530 -33.4375 SMD 3027600 -16.132 -4.84133 -24.9638 0 -0 22.8552 PRESSURE: 3027600 -11140.8 -120.122 60.1624 -120.122 -10957.5 286.96 64.2072 272.233 -12808.4 GPRESSURE: 3027600 1211.34 -91.8475 159.249 -101.168 1003.08 230.787 171.302 225.949 -518.829 PRESSAVG: 3027600 660.436 -76.3101 27.4359 -76.3101 467.138 160.039 34.8529 145.603 -1132.86 GPRESSAVG: 3027600 665.246 -81.9822 34.203 -74.8525 461.7 166.903 22.9573 158.141 -1132.36 ENERGY: 3027600 6405.5955 12089.5280 5065.8655 267.9391 -113140.1113 1246.3985 2.0065 0.0000 35278.6536 -52784.1246 309.0896 -88062.7782 -52594.1889 309.7203 -11635.5483 565.1946 454741.4303 -1.7621 -1.8048 SMD 3027700 -16.069 -4.53748 -25.0835 0 -0 64.1064 PRESSURE: 3027700 -11563.8 5.59744 480.911 5.59744 -12069.5 319.121 485.258 302.72 -13786.4 GPRESSURE: 3027700 731.003 -141.65 246.823 -41.5898 374.529 183.186 239.085 267.309 -1295.52 PRESSAVG: 3027700 837.676 21.7924 133.49 21.7924 289.687 88.0536 138.159 73.7875 -1153.35 GPRESSAVG: 3027700 834.756 24.3686 124.986 18.097 291.796 74.3808 151.414 69.2712 -1159.56 ENERGY: 3027700 6404.6912 12263.4901 5011.0607 249.3059 -113312.9553 1253.1700 1.7857 0.0000 35414.7253 -52714.7264 310.2818 -88129.4517 -52526.5432 310.4798 -12473.2559 -63.3303 455699.5218 -8.6621 -11.0022 SMD 3027800 -16.1148 -4.78803 -24.7982 0 0 -35.3477 PRESSURE: 3027800 -10978.9 420.929 375.76 420.929 -12070.3 281.095 378.408 262.471 -13051 GPRESSURE: 3027800 1138.43 210.257 244.23 142.455 349.788 269.52 150.028 261.442 -1002.85 PRESSAVG: 3027800 857.356 -18.5164 159.209 -18.5164 320.255 76.3476 159.585 55.2506 -1067.71 GPRESSAVG: 3027800 850.4 -17.5702 165.206 -19.5758 318.561 80.5453 155.212 47.4577 -1064.33 ENERGY: 3027800 6458.3278 12298.5316 5004.3248 252.7963 -113410.5145 1376.7980 1.1971 0.0000 35380.0111 -52638.5277 309.9777 -88018.5388 -52452.2751 310.5492 -12033.3907 161.7901 454875.5911 36.6333 34.8759 SMD 3027900 -16.207 -4.6293 -24.8945 0 0 -2.25965 PRESSURE: 3027900 -11580.5 -119.131 298.954 -119.131 -11924.7 -91.9136 301.501 -113.905 -13438.6 GPRESSURE: 3027900 531.463 -29.1021 114.595 -97.9981 140.799 41.4191 59.99 -139.957 -1509.56 PRESSAVG: 3027900 894.651 -77.1228 69.2827 -77.1228 241.167 41.732 71.7272 21.9472 -1082.1 GPRESSAVG: 3027900 899.742 -91.4521 59.7049 -66.0699 240.61 37.1941 67.2377 38.2471 -1083.74 ENERGY: 3027900 6397.1111 12238.3904 5002.7130 245.4345 -113054.9767 1127.6977 2.1108 0.0000 35412.1873 -52629.3318 310.2596 -88041.5191 -52444.6080 310.7036 -12314.6208 -279.0997 456358.2827 17.9068 18.8712 SMD 3028000 -16.0904 -4.06836 -25.1471 0 -0 85.133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3028000 -11046.5 -671.787 110.238 -671.787 -11520 248.455 109.32 227.62 -13219.8 GPRESSURE: 3028000 992.503 -459.139 135.684 -489.65 632.226 141.654 -71.6492 159.945 -1089.62 PRESSAVG: 3028000 826.735 -64.5094 194.506 -64.5094 221.18 -43.5566 194.111 -62.3425 -1064.43 GPRESSAVG: 3028000 827.959 -41.9132 199.871 -56.1623 215.622 -41.929 196.724 -64.8378 -1057.12 TIMING: 3028000 CPU: 40577.9, 0.0228777/step Wall: 40577.9, 0.0228777/step, 26.8876 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3028000 6460.5396 12255.2480 4983.3935 257.4676 -113222.3038 1200.7292 3.2903 0.0000 35422.6275 -52639.0079 310.3510 -88061.6354 -52454.1346 310.8397 -11928.7590 178.3702 455878.9934 -5.5056 -4.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3028000 WRITING COORDINATES TO DCD FILE AT STEP 3028000 WRITING COORDINATES TO RESTART FILE AT STEP 3028000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3028000 FINISHED WRITING RESTART VELOCITIES SMD 3028100 -16.0292 -4.21368 -24.9521 0 -0 17.0658 PRESSURE: 3028100 -11161.4 -270.671 325.024 -270.671 -12005.4 229.371 328.099 208.75 -13336.5 GPRESSURE: 3028100 710.47 -101.026 245.224 -136.413 59.1796 125.725 48.0041 -29.3187 -1356.43 PRESSAVG: 3028100 849.245 -129.294 199.038 -129.294 273.161 -30.3074 202.623 -51.0005 -1131.54 GPRESSAVG: 3028100 843.025 -142.312 212.935 -128.671 277.539 -27.7141 192.023 -63.9322 -1131.36 ENERGY: 3028100 6421.3410 12211.0560 4959.5427 269.9218 -113107.0755 1144.4678 3.6374 0.0000 35415.8247 -52681.2842 310.2914 -88097.1089 -52491.8842 310.1981 -12167.7515 -195.5943 455972.0376 -3.0447 -3.5983 SMD 3028200 -16.1086 -4.47348 -25.1129 0 -0 72.5548 PRESSURE: 3028200 -11316.1 -101.638 260.405 -101.638 -12025 299.978 264.222 285.456 -13144.8 GPRESSURE: 3028200 757.586 -20.2322 108.816 140.091 -1.20299 -90.3061 5.17425 90.9317 -1325.95 PRESSAVG: 3028200 763.886 -56.3779 217.976 -56.3779 322.58 38.6108 221.414 23.0127 -1143.62 GPRESSAVG: 3028200 763.04 -52.4323 208.793 -82.3398 327.414 32.1887 218.184 26.6157 -1146.69 ENERGY: 3028200 6423.4496 12164.9307 4964.4979 228.9308 -112787.2634 1012.7434 3.2063 0.0000 35310.8473 -52678.6575 309.3717 -87989.5047 -52494.6706 310.2205 -12161.9480 -189.8552 456793.3154 -19.0508 -18.7469 SMD 3028300 -16.0596 -4.72963 -25.3167 0 -0 143.014 PRESSURE: 3028300 -11041.1 -331.942 238.102 -331.942 -11749.8 366.483 240.446 347.763 -13095.1 GPRESSURE: 3028300 1154.38 -27.2573 14.2938 -108.762 751.159 198.519 -40.5152 61.527 -484.098 PRESSAVG: 3028300 833.985 6.75911 197.787 6.75911 212.282 5.44513 202.214 -12.5889 -1029.25 GPRESSAVG: 3028300 850.778 10.7746 187.225 8.23589 211.908 16.6355 208.745 -4.52515 -1028.59 ENERGY: 3028300 6401.9747 12247.2748 5009.4733 241.0440 -113301.7535 1455.3303 1.9860 0.0000 35165.9661 -52778.7045 308.1023 -87944.6705 -52597.9314 309.7718 -11962.0004 473.8151 455465.1480 5.6725 11.3664 SMD 3028400 -15.9373 -4.65962 -25.1214 0 -0 74.844 PRESSURE: 3028400 -11830.1 -12.9337 298.2 -12.9337 -12695.4 648.863 301.226 638.9 -13409.1 GPRESSURE: 3028400 466.868 -31.0949 -7.61365 -168.697 -283.854 474.144 13.5462 409.654 -1270.6 PRESSAVG: 3028400 843.638 3.04881 121.947 3.04881 295.301 122.861 124.929 109.155 -1113.22 GPRESSAVG: 3028400 836.536 -7.316 140.289 7.49668 295.096 120.114 121.603 103.674 -1116.29 ENERGY: 3028400 6325.2434 12291.2069 5014.3561 235.8221 -113257.7786 1193.2694 0.8720 0.0000 35402.4785 -52794.5303 310.1745 -88197.0088 -52604.1575 310.7873 -12644.8363 -362.5278 455666.7398 8.5731 5.1150 SMD 3028500 -15.4099 -4.37767 -25.0359 0 -0 44.7916 PRESSURE: 3028500 -11470 66.9198 252.963 66.9198 -12342.2 344.16 245.999 336.519 -13263.3 GPRESSURE: 3028500 513.581 47.4142 203.278 -70.577 46.0749 409.614 218.068 251.514 -1066.39 PRESSAVG: 3028500 927.851 -117.177 225.13 -117.177 375.827 85.5713 221.563 73.5176 -1204.65 GPRESSAVG: 3028500 919.919 -121.625 210.255 -110.082 371.735 93.1682 234.91 73.0795 -1200.69 ENERGY: 3028500 6496.8663 12278.0515 4995.2999 238.6200 -113202.8241 1255.2005 0.6427 0.0000 35097.2266 -52840.9165 307.5001 -87938.1431 -52660.8759 310.0604 -12358.5267 -168.9124 453312.2257 33.0098 30.3226 SMD 3028600 -15.6598 -3.84848 -24.7074 0 0 -69.6989 PRESSURE: 3028600 -11059 98.9408 -22.3587 98.9408 -12176.9 632.686 -27.0075 620.205 -13508.9 GPRESSURE: 3028600 952.469 -0.978523 -84.7225 198.547 154.691 422.086 -117.765 331.104 -1239.55 PRESSAVG: 3028600 912.348 -121.845 193.421 -121.845 267.573 219.347 188.973 207.518 -1133.01 GPRESSAVG: 3028600 926.868 -121.45 194.86 -129.409 265.992 205.456 187.135 205.813 -1134.12 ENERGY: 3028600 6398.8267 12266.5403 5038.9302 246.6400 -113095.0528 1002.2140 1.0488 0.0000 35305.0901 -52835.7627 309.3212 -88140.8528 -52652.4952 310.0897 -12248.2517 -44.1305 454566.5117 15.6375 19.5801 SMD 3028700 -16.275 -4.06054 -24.9231 0 -0 4.90204 PRESSURE: 3028700 -10949.1 -114.001 235.854 -114.001 -12028.5 -37.7631 239.551 -44.3745 -13089.5 GPRESSURE: 3028700 939.265 31.8226 276.107 2.80115 60.8046 -222.234 146.623 37.7923 -1336.74 PRESSAVG: 3028700 877.131 -130.936 184.339 -130.936 304.065 28.5057 183.013 19.4038 -1165.61 GPRESSAVG: 3028700 864.138 -114.86 190.302 -134.153 309.117 33.5997 170.911 25.4975 -1171.98 ENERGY: 3028700 6331.6824 12271.6871 5038.9302 235.5804 -113229.2865 1088.0561 0.9704 0.0000 35468.4319 -52793.9479 310.7523 -88262.3798 -52604.5910 310.0909 -12022.3721 -112.2249 455468.2134 5.1938 0.4250 SMD 3028800 -16.3045 -4.6524 -25.3298 0 -0 145.827 PRESSURE: 3028800 -11211.7 -252.243 345.802 -252.243 -11644.9 682.48 355.858 673.117 -12917.4 GPRESSURE: 3028800 736.596 -361.015 154.583 -315.178 441.465 605.238 257.457 411.344 -847.449 PRESSAVG: 3028800 804.989 -125.561 96.1187 -125.561 369.982 91.4096 103.625 82.5143 -1123.26 GPRESSAVG: 3028800 820.069 -144.972 94.7931 -115.978 362.821 83.2417 104.956 75.454 -1119.86 ENERGY: 3028800 6357.9621 12150.0213 4998.8394 249.5791 -113388.2422 1219.2287 1.6438 0.0000 35759.9473 -52651.0205 313.3064 -88410.9678 -52454.3124 311.3974 -11924.6575 110.2039 455773.5220 17.2370 21.0113 SMD 3028900 -16.024 -4.22289 -24.8929 0 0 -6.28462 PRESSURE: 3028900 -10859.4 -266.794 -182.984 -266.794 -11942 110.518 -172.581 91.7092 -13350.6 GPRESSURE: 3028900 910.587 -208.491 -279.193 -326.686 417.68 110.538 -195.547 67.0576 -1136.79 PRESSAVG: 3028900 718.484 -61.514 40.1591 -61.514 373.454 -28.2449 50.7294 -42.7971 -1074.54 GPRESSAVG: 3028900 708.949 -44.3396 37.2857 -62.6406 375.795 -19.1214 51.9818 -29.9813 -1061.58 ENERGY: 3028900 6423.1621 12370.5715 5024.6537 254.8844 -113191.3200 1079.7287 2.7013 0.0000 35336.1575 -52699.4607 309.5934 -88035.6182 -52515.5348 310.8195 -12050.6595 63.8268 456759.5890 5.7988 7.7211 SMD 3029000 -15.8188 -3.74842 -25.036 0 -0 43.0728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3029000 -10666.9 -468.303 195.498 -468.303 -11610 -65.9269 194.741 -88.5584 -12485 GPRESSURE: 3029000 1380.9 -126.554 -73.4349 -264.913 874.232 -130.685 37.271 -76.1346 -321.646 PRESSAVG: 3029000 764.01 -114.37 48.4495 -114.37 369.394 4.91227 54.3341 -15.8065 -1124.38 GPRESSAVG: 3029000 758.625 -99.7512 45.6512 -128.936 371.287 13.5558 56.2412 -19.33 -1125.63 TIMING: 3029000 CPU: 40600.9, 0.0229429/step Wall: 40600.9, 0.0229429/step, 26.9579 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3029000 6343.8538 12261.4795 5028.6535 246.8313 -113247.3291 1253.1038 2.9020 0.0000 35360.4702 -52750.0352 309.8064 -88110.5054 -52568.0927 311.0639 -11587.2926 644.4961 455788.4964 3.0077 1.4283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3029000 WRITING COORDINATES TO DCD FILE AT STEP 3029000 WRITING COORDINATES TO RESTART FILE AT STEP 3029000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3029000 FINISHED WRITING RESTART VELOCITIES SMD 3029100 -16.1906 -4.39288 -24.9443 0 -0 10.8777 PRESSURE: 3029100 -11857.6 -185.474 148.635 -185.474 -12269 -8.49082 145.881 -23.166 -13920.7 GPRESSURE: 3029100 170.681 120.049 -28.2027 -213.363 -176.721 160.601 -39.0241 117.678 -1510.98 PRESSAVG: 3029100 741.589 -73.0524 42.4814 -73.0524 327.164 32.1603 39.1461 11.4315 -1067.27 GPRESSAVG: 3029100 746.571 -90.0998 46.2862 -57.0145 326.401 15.852 43.3651 4.79984 -1072.02 ENERGY: 3029100 6418.3004 12297.7333 5054.4042 239.3895 -113016.9938 1041.2581 1.0482 0.0000 35309.6575 -52655.2025 309.3613 -87964.8600 -52471.5831 310.6912 -12682.4189 -505.6743 456601.1705 0.4955 0.3187 SMD 3029200 -16.388 -5.0676 -25.2975 0 -0 133.224 PRESSURE: 3029200 -11784.9 183.313 90.5205 183.313 -12506.2 -385.191 89.5459 -402.523 -13893.2 GPRESSURE: 3029200 265.325 182.054 118.93 77.7767 -125.116 -85.1028 42.8194 -45.5103 -1524.36 PRESSAVG: 3029200 759.053 -16.0733 63.5995 -16.0733 498.859 60.254 59.6667 47.4796 -1313.15 GPRESSAVG: 3029200 761.336 -21.3217 74.4399 -21.109 491.191 68.5698 53.1299 42.1607 -1314.91 ENERGY: 3029200 6428.8903 12262.3713 5038.6891 259.9880 -113284.7892 1056.2629 0.9586 0.0000 35594.2727 -52643.3563 311.8549 -88237.6290 -52462.0599 310.8245 -12728.1028 -461.3849 455914.6522 -18.4127 -20.7931 SMD 3029300 -15.746 -4.52065 -24.8648 0 0 -17.4555 PRESSURE: 3029300 -10962.4 161.499 116.856 161.499 -11298 -21.7486 106.997 -51.1105 -12877.6 GPRESSURE: 3029300 1152.28 84.7904 -162.363 328.044 897.298 -72.1855 -69.2598 196.52 -818.11 PRESSAVG: 3029300 797.645 24.8687 66.3812 24.8687 371.959 36.6978 61.7867 12.7108 -1128.78 GPRESSAVG: 3029300 791.834 31.5248 63.4878 20.7233 379.114 38.031 65.41 13.8379 -1131.75 ENERGY: 3029300 6424.3355 12304.0689 4978.0558 233.5532 -113246.4021 1268.9530 2.8872 0.0000 35414.4554 -52620.0931 310.2794 -88034.5485 -52442.6290 311.0605 -11712.6701 410.4907 455737.2430 13.6068 13.0644 SMD 3029400 -15.624 -4.46015 -24.9591 0 -0 14.9641 PRESSURE: 3029400 -11102.9 -279.377 -167.673 -279.377 -11769.6 101.492 -170.669 72.8086 -12390.2 GPRESSURE: 3029400 1110.73 -179.835 -211.281 -105.707 354.883 59.2755 -21.6704 253.049 -668.93 PRESSAVG: 3029400 673.76 -35.3256 -7.79967 -35.3256 343.982 93.0136 -15.3087 66.5907 -1033.92 GPRESSAVG: 3029400 675.661 -35.55 -16.5966 -34.9578 337.749 90.3077 -16.0757 79.6937 -1043.95 ENERGY: 3029400 6346.3375 12238.1057 5059.2844 254.6613 -113029.8777 1203.0856 3.4017 0.0000 35321.9085 -52603.0930 309.4686 -87925.0015 -52419.1250 310.8113 -11754.2444 265.5614 457079.9944 -5.3917 -10.1794 SMD 3029500 -16.13 -4.75064 -25.0907 0 -0 60.3432 PRESSURE: 3029500 -11451.3 -113.372 5.56786 -113.372 -11958.3 -146.282 -1.78703 -183.305 -12984.6 GPRESSURE: 3029500 770.837 -165.185 189.399 -25.5617 265.688 -131.479 -155.147 -135.384 -1014.99 PRESSAVG: 3029500 721.239 -1.67319 -65.4345 -1.67319 210.431 72.131 -71.2011 36.6512 -1024.32 GPRESSAVG: 3029500 721.917 -6.48248 -67.4431 -0.893914 219.075 73.0161 -64.08 22.0741 -1017.89 ENERGY: 3029500 6375.2496 12275.4147 5065.5575 245.0255 -113116.4627 1206.6535 3.5340 0.0000 35284.0187 -52661.0092 309.1366 -87945.0279 -52469.2027 310.4429 -12131.3916 7.1774 457866.6412 -30.8819 -25.6341 SMD 3029600 -16.6737 -4.93998 -25.1518 0 -0 81.2343 PRESSURE: 3029600 -11644.6 -438.55 172.085 -438.55 -11253.2 94.8711 167.281 63.5598 -13688.1 GPRESSURE: 3029600 511.813 -178.2 172.02 -100.173 525.142 194.652 90.4828 219.763 -1442.64 PRESSAVG: 3029600 761.607 -44.0994 20.5719 -44.0994 404.818 -25.3961 13.0461 -61.0748 -1102.62 GPRESSAVG: 3029600 762.335 -39.2602 24.6795 -38.6536 393.987 -29.974 2.62402 -50.3713 -1097.06 ENERGY: 3029600 6418.4389 12293.4354 4968.0003 243.9536 -112907.1119 934.0079 3.1633 0.0000 35396.5881 -52649.5244 310.1229 -88046.1124 -52464.1179 310.6989 -12195.2858 -135.2288 458461.1261 21.2673 19.7529 SMD 3029700 -16.5604 -4.94298 -25.2084 0 -0 100.552 PRESSURE: 3029700 -11443.6 -220.442 -189.477 -220.442 -11879.2 -100.744 -191.444 -124.346 -13211.7 GPRESSURE: 3029700 544.135 -28.4437 -240.984 3.30637 325.548 -222.976 -45.4054 -66.5421 -945.71 PRESSAVG: 3029700 781.568 9.02301 14.4039 9.02301 313.331 -8.35794 12.7697 -32.8252 -1150.89 GPRESSAVG: 3029700 776.836 6.8203 22.5021 8.99817 321.028 -7.98518 9.80917 -43.0848 -1146.36 ENERGY: 3029700 6386.6719 12328.9119 4976.5197 245.5858 -113340.6728 1210.0339 3.3861 0.0000 35506.5353 -52683.0282 311.0862 -88189.5635 -52495.7866 309.7784 -12178.1464 -25.3420 457462.9111 -18.6642 -16.1667 SMD 3029800 -16.1004 -5.16208 -24.8728 0 0 -16.3996 PRESSURE: 3029800 -11024.3 -128.159 -84.852 -128.159 -11306.2 -177.954 -85.8223 -210.065 -13198 GPRESSURE: 3029800 1022.13 -82.5921 33.5566 -199.846 937.682 -305.076 16.3515 -247.081 -770.085 PRESSAVG: 3029800 676.173 -124.547 -58.2858 -124.547 467.88 4.39926 -61.3279 -25.8751 -1128.45 GPRESSAVG: 3029800 677.026 -133.516 -60.2381 -124.122 472.842 7.21969 -47.9115 -19.3803 -1129.5 ENERGY: 3029800 6370.0235 12306.6260 4936.2311 244.4699 -113535.4390 1522.5976 4.8441 0.0000 35461.0048 -52689.6421 310.6873 -88150.6468 -52503.4532 310.9024 -11842.8454 396.5742 457277.0218 5.1994 6.7895 SMD 3029900 -16.2926 -5.28983 -25.1272 0 -0 71.6207 PRESSURE: 3029900 -10984.2 127.599 85.4993 127.599 -11075.9 -27.5346 89.2491 -60.071 -13803.6 GPRESSURE: 3029900 1114.15 122.821 135.093 97.6165 628.047 73.3113 40.257 -103.75 -1471.66 PRESSAVG: 3029900 730.716 -81.6244 9.78124 -81.6244 587.422 2.56838 11.0404 -31.4372 -1300.36 GPRESSAVG: 3029900 731.759 -70.7129 6.25714 -92.4022 578.372 0.684382 0.798335 -29.789 -1300.71 ENERGY: 3029900 6419.8187 12352.9002 5014.7963 244.0076 -113207.5478 1321.5833 2.8167 0.0000 35274.7466 -52576.8783 309.0554 -87851.6249 -52397.4390 310.5194 -11954.5633 90.1791 458143.0750 5.9249 3.1411 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3030000 -16.2571 -5.13995 -24.6726 0 0 -86.657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3030000 -11775.3 64.8311 615.334 64.8311 -11781.3 108.796 619.136 79.282 -13526.4 GPRESSURE: 3030000 612.794 60.2348 465.73 -119.758 227.521 341.916 508.782 45.3875 -1418.3 PRESSAVG: 3030000 743.055 -26.6802 153.446 -26.6802 453.094 35.0597 156.106 0.676037 -1243.12 GPRESSAVG: 3030000 740.921 -28.7791 146.517 -12.6591 459.43 37.5746 154.655 -4.85793 -1244.9 TIMING: 3030000 CPU: 40623.8, 0.0229039/step Wall: 40623.8, 0.0229039/step, 26.9057 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030000 6431.4620 12358.2293 5029.5381 231.4953 -113404.4567 1205.6352 2.4575 0.0000 35519.5019 -52626.1374 311.1998 -88145.6393 -52442.8980 310.6220 -12361.0003 -192.6605 456359.7310 -15.6569 -14.8511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3030000 WRITING COORDINATES TO DCD FILE AT STEP 3030000 WRITING COORDINATES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART VELOCITIES SMD 3030100 -16.6446 -4.89574 -24.905 0 0 -6.27 PRESSURE: 3030100 -11552.9 -64.2909 -37.1084 -64.2909 -11652.9 -150.672 -40.5997 -179.393 -13483.1 GPRESSURE: 3030100 532.729 -178.138 -29.1444 -291.391 599.441 -10.5758 -55.7846 -119.103 -1263.54 PRESSAVG: 3030100 718.688 -88.4865 51.4847 -88.4865 488.555 -8.6918 51.5142 -36.565 -1148.47 GPRESSAVG: 3030100 722.79 -93.2487 56.8907 -93.8904 482.877 -4.82654 40.7318 -29.7554 -1145.8 ENERGY: 3030100 6334.8914 12238.7061 5056.7199 267.7141 -113200.7851 1195.8665 2.7121 0.0000 35410.9675 -52693.2076 310.2489 -88104.1751 -52495.9366 310.6455 -12229.6277 -43.7915 456304.9926 19.5917 19.9544 SMD 3030200 -16.2363 -4.84686 -25.2019 0 -0 96.5375 PRESSURE: 3030200 -10670 -552.698 -178.847 -552.698 -11190.7 259.283 -180.847 234.71 -12806.7 GPRESSURE: 3030200 1168.17 -387.17 -77.4644 -562.66 1131.49 199.08 110.785 139.23 -740.34 PRESSAVG: 3030200 722.798 -80.7436 -43.7441 -80.7436 504.117 153.066 -47.8563 124.216 -1216.47 GPRESSAVG: 3030200 723.078 -71.6866 -38.1734 -90.3712 510.666 153.064 -37.2777 118.32 -1217.92 ENERGY: 3030200 6316.8531 12319.0582 5022.9361 258.9619 -113191.7363 1462.2013 2.0566 0.0000 35160.2576 -52649.4114 308.0523 -87809.6690 -52462.0407 310.1522 -11555.7879 519.7750 456060.3372 3.4826 5.2747 SMD 3030300 -16.3358 -5.18167 -24.9607 0 -0 12.4044 PRESSURE: 3030300 -11133.1 -469.786 10.5035 -469.786 -11931.2 -488.753 4.07002 -519.773 -12938.6 GPRESSURE: 3030300 682.649 -384.089 39.1694 -306.576 474.242 -314.285 40.96 -227.967 -932.837 PRESSAVG: 3030300 683.826 -27.4125 37.0895 -27.4125 482.468 18.8009 33.0951 -8.36264 -1149.82 GPRESSAVG: 3030300 688.357 -24.7093 32.0858 -19.8696 481.528 11.1386 37.3364 -15.9387 -1152.3 ENERGY: 3030300 6372.1841 12171.5927 5020.2528 256.8455 -113245.0596 1340.5628 2.5211 0.0000 35374.5071 -52706.5935 309.9294 -88081.1005 -52526.4588 310.3295 -12000.9620 74.6847 456959.1969 5.4908 5.8622 SMD 3030400 -16.1176 -4.82097 -25.193 0 -0 92.7685 PRESSURE: 3030400 -12239.6 -242.245 -59.1649 -242.245 -12213.3 -84.9557 -60.9087 -111.626 -13328.4 GPRESSURE: 3030400 166.096 -110.308 -49.997 -226.049 73.1354 -72.4074 2.52036 -142.493 -1305.88 PRESSAVG: 3030400 676.146 -46.6876 57.8244 -46.6876 448.896 -41.9164 54.8158 -71.6572 -1117.68 GPRESSAVG: 3030400 680.873 -64.2326 63.9246 -45.413 450.051 -30.4444 51.9947 -51.8752 -1115.21 ENERGY: 3030400 6390.8040 12293.0889 4983.6851 221.2982 -113155.7894 1140.7597 2.3668 0.0000 35265.0381 -52858.7486 308.9703 -88123.7867 -52665.6877 310.2676 -12593.7740 -355.5499 457746.1377 2.4543 5.2384 SMD 3030500 -16.4943 -4.60786 -25.0237 0 -0 33.5797 PRESSURE: 3030500 -11941.4 130.07 430.832 130.07 -12175 268.364 437.064 247.735 -13524.1 GPRESSURE: 3030500 611.505 -86.5526 336.174 -37.0238 183.264 172.653 226.348 250.197 -1297.14 PRESSAVG: 3030500 687.387 73.973 162.264 73.973 424.688 97.3721 166.45 71.8412 -1105.07 GPRESSAVG: 3030500 692.227 78.6246 150.493 65.7858 419.729 90.0347 172.374 55.9461 -1108.05 ENERGY: 3030500 6425.8043 12319.9693 4998.8691 254.4236 -113416.4253 1326.4934 3.0848 0.0000 35233.4722 -52854.3086 308.6938 -88087.7808 -52660.6081 309.3735 -12546.8460 -167.4573 456688.8599 2.3358 1.3020 SMD 3030600 -16.1526 -4.46684 -24.9761 0 -0 16.7141 PRESSURE: 3030600 -11660.3 206.948 112.568 206.948 -12499.3 42.569 120.563 17.2829 -12602 GPRESSURE: 3030600 962.521 96.2048 -2.58639 -83.005 205.877 -27.7772 54.8912 35.6758 -516.473 PRESSAVG: 3030600 714.69 56.8346 273.52 56.8346 221.633 -39.2216 279.67 -66.4244 -965.481 GPRESSAVG: 3030600 711.352 67.7977 283.125 50.8361 228.71 -37.1398 277.826 -54.663 -974.675 ENERGY: 3030600 6443.2277 12206.6973 4993.1532 253.6694 -113501.9109 1591.3724 2.8167 0.0000 35137.9520 -52873.0221 307.8569 -88010.9741 -52688.0381 309.3243 -12253.8645 217.3083 456741.7366 -9.7192 -11.5377 SMD 3030700 -15.731 -4.66204 -24.8788 0 0 -17.4512 PRESSURE: 3030700 -11254.7 526.554 400.908 526.554 -12123.4 141.038 410.936 120.498 -12430 GPRESSURE: 3030700 1063.03 337.174 345.715 302.372 393.375 296.302 446.932 -36.9018 -394.671 PRESSAVG: 3030700 766.803 98.8321 163.073 98.8321 234.515 49.9164 171.663 27.4921 -1052.61 GPRESSAVG: 3030700 751.076 95.4716 165.956 107.747 233.997 54.7209 156.618 19.7474 -1044.38 ENERGY: 3030700 6357.6148 12283.9191 4994.5260 243.9721 -113503.9012 1454.5202 1.9710 0.0000 35282.3473 -52885.0307 309.1220 -88167.3780 -52700.1701 309.5318 -11936.0573 353.9121 456468.3453 -17.0957 -19.7701 SMD 3030800 -16.2153 -4.43313 -24.868 0 0 -21.5367 PRESSURE: 3030800 -11390.6 495.571 104.121 495.571 -12143 1.03758 107.33 -16.0792 -12650.9 GPRESSURE: 3030800 936.896 64.8862 222.817 117.352 208.153 -26.7845 102.605 81.2761 -566.771 PRESSAVG: 3030800 708.127 79.6897 286.306 79.6897 293.297 -9.32962 293.22 -25.8976 -998.845 GPRESSAVG: 3030800 718.169 67.9424 277.682 80.2563 292.818 -11.3117 304.828 -26.2259 -1004.19 ENERGY: 3030800 6342.1202 12163.8279 5007.7855 242.5410 -113500.2736 1437.4290 1.3928 0.0000 35406.5605 -52898.6168 310.2103 -88305.1772 -52715.6559 309.7501 -12061.5041 192.7592 456301.3501 0.8597 2.2660 SMD 3030900 -16.558 -4.66322 -25.0906 0 -0 55.4557 PRESSURE: 3030900 -11264.1 64.6043 381.574 64.6043 -11706 105.785 377.651 89.4382 -12979.1 GPRESSURE: 3030900 817.092 -51.4163 324.592 43.8906 143.34 224.869 247.182 58.7171 -1154.85 PRESSAVG: 3030900 786.047 25.2383 211.211 25.2383 326.437 81.397 208.509 64.2855 -1066.62 GPRESSAVG: 3030900 782.052 26.357 218.839 33.0943 331.34 76.8999 209.483 70.1474 -1065.29 ENERGY: 3030900 6367.2307 12270.5352 4989.9705 232.1516 -113179.1897 1266.2285 0.9327 0.0000 35126.0609 -52926.0797 307.7527 -88052.1406 -52742.7610 309.2081 -11983.0764 -64.8045 457314.5746 15.2867 16.0324 SMD 3031000 -16.3492 -4.82785 -25.0523 0 -0 41.7959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3031000 -11511.1 -152.303 409.71 -152.303 -11992.6 -11.0829 412.765 -35.9293 -13154.8 GPRESSURE: 3031000 384.793 -118.069 442.372 -64.138 206.488 46.9084 363.601 38.3054 -1111.24 PRESSAVG: 3031000 804.162 53.8715 152.556 53.8715 272.838 5.01582 152.598 -18.258 -1050.38 GPRESSAVG: 3031000 790.309 71.5791 146.087 45.6854 277.506 7.6256 150.094 -19.8748 -1042.35 TIMING: 3031000 CPU: 40646.6, 0.0228386/step Wall: 40646.6, 0.0228386/step, 26.8226 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3031000 6326.7971 12172.4602 5076.7084 253.3743 -113233.7316 1376.0819 1.4278 0.0000 35137.8877 -52888.9942 307.8563 -88026.8819 -52700.3628 308.7726 -12219.5183 -173.3196 457588.9793 8.8721 8.4887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3031000 WRITING COORDINATES TO DCD FILE AT STEP 3031000 WRITING COORDINATES TO RESTART FILE AT STEP 3031000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3031000 FINISHED WRITING RESTART VELOCITIES SMD 3031100 -16.2548 -4.88219 -25.1088 0 -0 61.0647 PRESSURE: 3031100 -11379.9 10.8059 148.906 10.8059 -12180.9 -139.595 149.923 -163.539 -13764.1 GPRESSURE: 3031100 569.81 -103.278 106.258 -10.3 44.4176 -44.3141 143.193 35.3431 -1347.71 PRESSAVG: 3031100 747.1 162.184 119.47 162.184 510.532 -26.6468 117.415 -51.3816 -1158.86 GPRESSAVG: 3031100 755.462 153.734 120.926 172.819 501.439 -33.5854 121.197 -50.8666 -1147.14 ENERGY: 3031100 6379.1305 12329.2938 5048.8633 227.6251 -113415.6673 1322.0090 1.5214 0.0000 35268.3989 -52838.8255 308.9998 -88107.2244 -52656.1932 309.4571 -12441.6289 -244.4955 457024.1362 32.9247 36.5854 SMD 3031200 -16.1969 -4.76822 -24.9793 0 -0 15.7279 PRESSURE: 3031200 -11484.6 190.37 466.644 190.37 -11911.8 294.978 461.046 272.322 -13244.5 GPRESSURE: 3031200 865.299 68.8489 324.7 14.1986 449.694 211.255 265.94 216.256 -1049.65 PRESSAVG: 3031200 783.853 4.5821 94.6059 4.5821 379.855 77.546 93.3794 54.1614 -1075.19 GPRESSAVG: 3031200 794.886 1.75201 95.842 -7.4078 373.287 82.6192 92.1756 44.766 -1084.49 ENERGY: 3031200 6332.3500 12299.0488 5013.3142 243.4736 -113209.4228 1310.1755 1.7740 0.0000 35206.8987 -52802.3880 308.4609 -88009.2867 -52615.2035 309.5993 -12213.6322 88.4468 457716.4140 29.5058 27.8945 LDB: ============= START OF LOAD BALANCING ============== 40658.8 LDB: ============== END OF LOAD BALANCING =============== 40658.8 SMD 3031300 -15.7334 -5.22311 -24.8733 0 0 -21.4503 PRESSURE: 3031300 -11395.5 79.0837 -33.7032 79.0837 -11982.5 -34.7344 -37.0644 -52.8378 -13959 GPRESSURE: 3031300 597.485 149.546 114.293 30.3268 296.972 -8.72242 140.982 35.474 -1765.52 PRESSAVG: 3031300 677.659 3.51919 116.221 3.51919 344.692 70.9818 110.036 48.4514 -1047.11 GPRESSAVG: 3031300 682.039 4.87287 119.031 2.43282 350.794 63.7831 118.034 52.3127 -1054.31 ENERGY: 3031300 6323.8976 12190.8048 4989.9644 223.8156 -113281.8432 1208.7459 1.1534 0.0000 35518.1194 -52825.3421 311.1877 -88343.4616 -52629.4527 309.3155 -12445.6423 -290.3559 457489.1072 -8.2544 -7.1604 LDB: ============= START OF LOAD BALANCING ============== 40661.1 LDB: TIME 40661.2 LOAD: AVG 1.51384 MAX 1.54749 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23315 LDB: TIME 40661.2 LOAD: AVG 1.51384 MAX 1.54749 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23315 LDB: ============== END OF LOAD BALANCING =============== 40661.2 SMD 3031400 -15.8578 -5.11059 -25.0934 0 -0 54.6944 PRESSURE: 3031400 -11115.7 -19.0382 23.9843 -19.0382 -11412 -92.5649 23.182 -115.33 -13228.7 GPRESSURE: 3031400 851.027 -59.2895 -184.521 -20.7271 895.118 -10.0338 -66.7717 -63.0227 -811.974 PRESSAVG: 3031400 749.802 63.0734 2.40846 63.0734 414.037 -3.69954 0.340396 -24.8394 -1174.53 GPRESSAVG: 3031400 734.116 62.8083 -6.60411 60.8683 411.757 5.65132 -13.4443 -31.9546 -1163.15 ENERGY: 3031400 6335.6375 12192.4801 5015.9585 231.3581 -113482.3615 1407.7236 1.6531 0.0000 35490.9763 -52806.5745 310.9499 -88297.5507 -52616.9513 309.8526 -11918.8133 311.3903 456150.9368 -3.5632 -5.7578 SMD 3031500 -16.2443 -4.45498 -25.0467 0 -0 38.0969 PRESSURE: 3031500 -11671.4 69.0891 341.204 69.0891 -11225.7 -192.458 345.354 -211.779 -13289 GPRESSURE: 3031500 630.403 174.145 126.885 -6.74759 539.715 -134.99 -7.07941 -218.171 -1045.6 PRESSAVG: 3031500 781.889 -3.2704 5.46964 -3.2704 331.367 46.3634 6.83414 28.2597 -1134.81 GPRESSAVG: 3031500 784.423 -7.29257 11.2413 6.31512 334.976 42.5088 15.7831 36.0562 -1135.92 ENERGY: 3031500 6351.0668 12200.4631 4983.9402 258.7384 -113300.4052 1290.2063 2.2577 0.0000 35461.1982 -52752.5345 310.6890 -88213.7327 -52572.4983 310.1490 -12062.0310 41.5048 456216.3286 -7.1857 -5.5087 SMD 3031600 -15.8851 -4.56073 -25.1197 0 -0 63.1326 PRESSURE: 3031600 -11334.1 43.841 -20.9262 43.841 -11616 -250.473 -28.8028 -264.947 -12863.5 GPRESSURE: 3031600 752.594 262.514 124.487 -38.7929 375.427 88.1987 188.589 -81.6765 -898.118 PRESSAVG: 3031600 742.435 44.1571 101.429 44.1571 467.68 43.7749 99.3008 26.9855 -1127.23 GPRESSAVG: 3031600 749.408 50.2751 102.614 39.1481 461.888 47.1411 104.49 33.4718 -1138.6 ENERGY: 3031600 6371.5961 12151.5278 5015.2031 270.5201 -113210.6503 1204.5674 2.7973 0.0000 35500.3567 -52694.0818 311.0320 -88194.4385 -52506.6646 309.9536 -11937.8806 76.6344 456415.0959 27.6281 24.2315 SMD 3031700 -15.7817 -4.59729 -24.8121 0 0 -44.0919 PRESSURE: 3031700 -11707.6 250.461 339.495 250.461 -11942 451.797 336.501 441.831 -12921.7 GPRESSURE: 3031700 491.278 127.832 280.128 0.819687 594.573 15.3505 313.578 220.111 -911.681 PRESSAVG: 3031700 744.17 -31.7192 169.47 -31.7192 422.131 66.5202 162.342 54.4722 -1168.19 GPRESSAVG: 3031700 747.791 -31.9153 160.666 -37.4422 428.416 62.3003 156.341 46.6235 -1165.29 ENERGY: 3031700 6382.1716 12197.4923 4980.6614 263.5269 -112971.2161 1069.4136 1.0530 0.0000 35357.2160 -52719.6812 309.7779 -88076.8973 -52529.5745 310.2890 -12190.4343 58.0568 456683.0291 -0.6294 3.6383 SMD 3031800 -15.6403 -4.49249 -24.9342 0 0 -2.01732 PRESSURE: 3031800 -11385.3 220.019 -17.3559 220.019 -12117.8 -105.923 -18.4633 -117.808 -13344.1 GPRESSURE: 3031800 713.796 216.523 -105.211 173.184 333.79 -198.478 -197.12 -67.7766 -1239.84 PRESSAVG: 3031800 711.424 0.7847 124.422 0.7847 330.128 -25.6312 122.159 -35.9127 -1032.1 GPRESSAVG: 3031800 705.355 -1.85344 132 7.0552 328.345 -29.8369 124.836 -33.2103 -1027.14 ENERGY: 3031800 6380.9328 12305.7468 4997.4999 241.2843 -112972.0132 1012.2789 2.1617 0.0000 35373.6359 -52658.4729 309.9218 -88032.1088 -52481.1368 309.8566 -12282.3857 -64.0845 455744.2938 3.1497 2.1879 SMD 3031900 -15.5791 -4.3168 -25.1044 0 -0 56.7758 PRESSURE: 3031900 -11699.2 38.5505 -58.015 38.5505 -11565.8 179.634 -55.5148 157.383 -13374.2 GPRESSURE: 3031900 620.167 -90.9974 57.842 -2.14008 623.807 176.225 -129.766 157.722 -1211.53 PRESSAVG: 3031900 787.614 -89.486 -25.206 -89.486 450.172 29.2751 -26.7079 13.0876 -1279.55 GPRESSAVG: 3031900 785.971 -94.9333 -26.1908 -85.0637 448.799 37.2344 -33.299 6.50703 -1283.25 ENERGY: 3031900 6321.2724 12313.3422 5026.4691 239.3229 -113314.2118 1358.0307 3.7429 0.0000 35501.6057 -52550.4259 311.0430 -88052.0316 -52361.5716 310.6685 -12213.0895 10.8148 455317.0966 -13.9225 -16.1594 SMD 3032000 -15.9163 -4.00709 -25.0029 0 -0 21.1577 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3032000 -11482.4 -58.9615 98.5923 -58.9615 -11853.5 -316.405 106.553 -330.32 -13323 GPRESSURE: 3032000 779.326 -390.361 -12.5941 -274.485 287.667 -79.7837 -35.7902 -240.929 -944.075 PRESSAVG: 3032000 815.295 16.6745 19.2417 16.6745 481.194 31.7361 27.4298 11.1316 -1380.79 GPRESSAVG: 3032000 818.503 23.1394 14.4394 17.3558 479.253 21.2211 31.3855 30.4402 -1376.49 TIMING: 3032000 CPU: 40669.5, 0.0229178/step Wall: 40669.5, 0.0229178/step, 26.9093 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3032000 6401.4045 12247.8103 4996.9794 242.5814 -113344.8769 1238.6202 2.0343 0.0000 35591.5514 -52623.8954 311.8310 -88215.4468 -52443.8692 310.9977 -12219.6160 40.9730 455716.0578 -28.1017 -26.2443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3032000 WRITING COORDINATES TO DCD FILE AT STEP 3032000 WRITING COORDINATES TO RESTART FILE AT STEP 3032000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3032000 FINISHED WRITING RESTART VELOCITIES SMD 3032100 -15.5949 -3.93682 -24.7117 0 0 -80.3505 PRESSURE: 3032100 -11439.6 129.139 463.788 129.139 -11562.2 -12.4898 475.818 -27.6785 -13425.3 GPRESSURE: 3032100 641.274 115.785 384.473 146.375 276.453 -44.3272 278.717 28.611 -1307.03 PRESSAVG: 3032100 827.381 -125.328 -9.09988 -125.328 451.818 -2.53384 0.46789 -12.7865 -1236.31 GPRESSAVG: 3032100 822.029 -110.733 -13.5198 -118.772 458.566 12.3055 -2.51859 -29.1458 -1232.38 ENERGY: 3032100 6351.2523 12320.5630 5000.5792 262.7654 -113276.7912 1156.2497 2.0626 0.0000 35518.9954 -52664.3236 311.1953 -88183.3190 -52478.4343 311.0335 -12142.3442 -129.7679 455648.3742 14.2954 16.0732 SMD 3032200 -15.2202 -3.95476 -25.0087 0 -0 22.4627 PRESSURE: 3032200 -11417.4 75.467 -84.3428 75.467 -10566.3 -143.99 -77.1687 -164.779 -13459.6 GPRESSURE: 3032200 839.86 123.997 -68.0013 153.165 1025.32 -148.081 -10.262 96.2906 -1272.81 PRESSAVG: 3032200 701.166 -57.7349 -11.8786 -57.7349 572.853 -15.3961 -0.909459 -33.4087 -1283.31 GPRESSAVG: 3032200 708.166 -65.7747 -2.69589 -67.4325 565.619 -27.8831 1.22613 -24.3249 -1284.81 ENERGY: 3032200 6289.5883 12334.7009 5035.1932 255.1795 -113233.5497 1247.4148 1.6489 0.0000 35316.5047 -52753.3194 309.4212 -88069.8241 -52564.5929 310.5532 -11814.4545 197.4584 455336.0199 -3.0962 -3.6748 SMD 3032300 -15.8045 -4.12355 -24.7432 0 0 -70.108 PRESSURE: 3032300 -11761.8 -285.455 113.418 -285.455 -11864.7 -51.6482 122.33 -70.9678 -13563.7 GPRESSURE: 3032300 537.722 17.4263 6.7589 -6.86205 490.22 15.8129 24.1746 -146.279 -1220.62 PRESSAVG: 3032300 651.808 9.43085 91.6577 9.43085 665.565 155.422 99.424 132.93 -1274.61 GPRESSAVG: 3032300 654.341 2.86711 89.274 16.7118 663.445 167.969 100.36 124.837 -1282.46 ENERGY: 3032300 6383.9218 12378.6727 5043.8400 244.5309 -113169.3629 1105.8339 1.7652 0.0000 35179.5484 -52831.2500 308.2213 -88010.7984 -52649.9895 310.3415 -12396.7342 -64.2245 455816.2674 14.2526 11.7769 SMD 3032400 -15.8787 -4.4738 -24.8925 0 0 -18.5847 PRESSURE: 3032400 -12013 -283.337 145.447 -283.337 -11834 9.74988 145.324 -8.53044 -14083.8 GPRESSURE: 3032400 372.727 -141.924 69.1428 -62.831 134.5 -107.426 231.956 -180.597 -1640.66 PRESSAVG: 3032400 767.58 -46.088 -17.6568 -46.088 457.485 -34.1471 -10.0871 -49.8055 -1252.01 GPRESSAVG: 3032400 763.135 -50.3312 -22.9673 -54.9428 460.183 -43.5731 2.68975 -45.5979 -1254 ENERGY: 3032400 6427.9125 12153.7105 4996.4512 273.1559 -113195.9119 1213.3155 2.5245 0.0000 35246.2238 -52882.6179 308.8055 -88128.8417 -52701.3688 309.3857 -12643.6122 -377.8111 456213.3022 -8.9822 -10.2277 SMD 3032500 -16.0115 -4.74879 -25.3562 0 -0 142.169 PRESSURE: 3032500 -11065.1 6.46608 -490.589 6.46608 -11635 8.0005 -487.346 0.445777 -13168.1 GPRESSURE: 3032500 771.516 -118.984 -36.3076 29.0801 218.823 -157.067 -320.505 20.3126 -1253.4 PRESSAVG: 3032500 692.753 -1.11345 -161.963 -1.11345 535.817 -7.473 -162.765 -21.0256 -1154.91 GPRESSAVG: 3032500 685.652 -11.4328 -144.313 11.1149 543.283 -6.19143 -169.074 -17.0682 -1154.66 ENERGY: 3032500 6316.8948 12238.4681 4998.2487 244.2927 -112931.9042 963.3478 2.9425 0.0000 35360.5891 -52807.1206 309.8075 -88167.7097 -52620.1620 309.5947 -11956.0655 -87.6857 457113.0872 24.5547 24.7586 SMD 3032600 -16.6289 -5.15604 -24.6754 0 0 -94.6934 PRESSURE: 3032600 -11575 103.484 -364.582 103.484 -12186.3 -12.8476 -353.465 -21.5835 -13690.5 GPRESSURE: 3032600 547.688 -21.5108 -45.1328 -48.388 -39.4038 -121.535 -218.291 6.01001 -1323.73 PRESSAVG: 3032600 707.772 -27.8304 -39.3862 -27.8304 465.167 -7.91306 -31.6725 -15.5355 -1149.52 GPRESSAVG: 3032600 715.77 -15.6403 -49.4118 -37.4746 462.697 -0.288094 -42.5902 -30.8096 -1141.2 ENERGY: 3032600 6369.8915 12208.6323 5016.2619 239.6947 -113232.5051 1269.9640 2.9588 0.0000 35283.2826 -52841.8192 309.1302 -88125.1018 -52655.1481 308.9321 -12483.9221 -271.8142 455760.2719 7.8076 12.4225 SMD 3032700 -16.295 -5.27905 -24.5111 0 0 -152.138 PRESSURE: 3032700 -10308.4 -345.937 -428.203 -345.937 -11658.3 325.324 -417.211 307.056 -12786.1 GPRESSURE: 3032700 1521.3 -305.969 -233.541 -250.079 783.149 -1.70092 -435.213 165.52 -827.318 PRESSAVG: 3032700 698.61 -16.7331 -77.335 -16.7331 407.835 61.6493 -65.6189 45.1854 -1150.72 GPRESSAVG: 3032700 695.374 -17.8634 -76.5615 -4.65896 413.947 59.0675 -52.2201 47.1461 -1156.36 ENERGY: 3032700 6413.3834 12233.5320 5008.6614 245.8169 -113160.8886 1154.3777 3.6087 0.0000 35162.5932 -52938.9154 308.0728 -88101.5086 -52758.5772 309.1249 -11584.2615 492.3781 454798.4149 -14.7598 -15.6785 SMD 3032800 -16.2105 -5.15043 -24.6491 0 0 -104.525 PRESSURE: 3032800 -11408.3 -306.338 -68.6279 -306.338 -11817.1 -135.876 -60.5964 -149.56 -13402.5 GPRESSURE: 3032800 928.419 -311.194 -52.1871 -103.401 417.603 -237.846 -9.04609 -171.31 -1310.53 PRESSAVG: 3032800 813.163 -131.094 -91.0351 -131.094 414.496 36.4559 -80.4249 22.2108 -1177.16 GPRESSAVG: 3032800 818.947 -130.209 -93.1193 -134.824 406.131 27.8526 -85.3543 31.9275 -1175.17 ENERGY: 3032800 6480.8956 12228.7360 5010.5742 234.8459 -113027.2705 1080.7114 3.0880 0.0000 35030.4061 -52958.0132 306.9146 -87988.4193 -52778.4505 309.1491 -12209.2724 11.8300 455246.3265 16.8324 16.6355 SMD 3032900 -15.9931 -5.27615 -25.1554 0 -0 71.0193 PRESSURE: 3032900 -11696.2 -202.494 98.2731 -202.494 -11893.3 257.665 107.96 244.847 -13490.7 GPRESSURE: 3032900 933.689 -38.5005 -71.2839 -13.4181 432.932 185.34 -43.3319 219.292 -1127.27 PRESSAVG: 3032900 663.995 -91.7575 -55.3982 -91.7575 453.451 -0.531291 -46.4993 -13.608 -1189.7 GPRESSAVG: 3032900 665.131 -88.9782 -57.244 -93.6755 449.188 8.06853 -46.612 -5.11011 -1187.21 ENERGY: 3032900 6418.3403 12248.9883 4970.5894 233.1600 -113244.4426 1304.2624 2.1703 0.0000 35197.5478 -52869.3841 308.3790 -88066.9319 -52682.3147 309.4548 -12360.0619 79.7841 456439.1604 -24.0834 -24.2980 SMD 3033000 -16.1434 -5.46857 -25.1279 0 -0 61.1092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3033000 -11381.3 -124.577 162.026 -124.577 -11614.5 -53.8303 179.128 -72.4935 -12930.8 GPRESSURE: 3033000 792.862 -200.14 12.9682 -187.682 631.593 101.172 106.467 83.7251 -900.294 PRESSAVG: 3033000 577.921 -113.699 -22.9059 -113.699 406.702 -24.6115 -9.30209 -40.1639 -987.239 GPRESSAVG: 3033000 577.439 -112.512 -26.2601 -113.756 400.299 -18.1623 -18.3214 -45.729 -994.328 TIMING: 3033000 CPU: 40692.5, 0.0229031/step Wall: 40692.5, 0.0229031/step, 26.8857 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3033000 6379.0619 12181.0402 4996.0973 239.6329 -113523.3070 1318.8859 2.8236 0.0000 35546.8868 -52858.8783 311.4397 -88405.7651 -52668.7654 309.2718 -11975.5411 174.7206 456407.3225 -0.8720 -5.5301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3033000 WRITING COORDINATES TO DCD FILE AT STEP 3033000 WRITING COORDINATES TO RESTART FILE AT STEP 3033000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3033000 FINISHED WRITING RESTART VELOCITIES SMD 3033100 -16.0806 -4.72402 -24.97 0 -0 5.89486 PRESSURE: 3033100 -11316.4 42.5571 20.9986 42.5571 -11570 99.8391 40.4164 77.9093 -13430.1 GPRESSURE: 3033100 702.237 -234.059 165.124 -177.567 243.874 -65.5938 107.079 105.475 -1190.31 PRESSAVG: 3033100 686.404 -10.743 -100.488 -10.743 480.336 -74.9986 -80.8798 -95.8139 -1170.34 GPRESSAVG: 3033100 681.116 -11.2731 -90.9664 -15.5894 480.452 -87.8939 -82.2845 -98.3118 -1166.54 ENERGY: 3033100 6393.4678 12249.1285 5055.2925 270.1971 -113276.0749 1318.9596 3.5153 0.0000 35134.3116 -52851.2026 307.8250 -87985.5142 -52671.0342 309.5275 -12105.5119 -81.3982 456470.7731 -1.2006 -1.6580 SMD 3033200 -15.8974 -4.12155 -24.5188 0 0 -151.201 PRESSURE: 3033200 -12100.8 -88.0059 -159.692 -88.0059 -11805.2 213.935 -147.728 196.186 -13578.9 GPRESSURE: 3033200 218.551 304.647 -20.9364 32.3402 258.648 109.982 11.6737 58.6927 -1268.98 PRESSAVG: 3033200 665.139 100.646 67.8876 100.646 370.601 -12.5823 83.4104 -27.2605 -1033.74 GPRESSAVG: 3033200 664.751 91.1111 61.1629 109.797 383.816 -3.70351 89.0009 -34.2046 -1038.69 ENERGY: 3033200 6377.9560 12331.9705 5008.6450 267.3637 -113350.3305 1129.5784 1.7144 0.0000 35365.5146 -52867.5878 309.8506 -88233.1024 -52685.6373 309.7433 -12494.9627 -263.9267 456325.2636 0.6658 3.2936 SMD 3033300 -16.022 -4.32263 -24.1538 0 0 -278.322 PRESSURE: 3033300 -10806.6 -116.964 -234.555 -116.964 -11422.5 173.797 -218.588 165.901 -13540.5 GPRESSURE: 3033300 913.863 94.5286 -186.929 122.087 641.898 72.6842 -88.6959 -37.239 -1062.6 PRESSAVG: 3033300 754.852 24.0663 -89.2886 24.0663 425.77 -14.3148 -73.371 -26.1028 -1243.64 GPRESSAVG: 3033300 758.691 31.0752 -80.3586 24.2906 423.335 -11.176 -74.8432 -28.2297 -1235.62 ENERGY: 3033300 6385.0860 12237.2088 5000.4466 262.9862 -113405.7808 1485.2241 0.9020 0.0000 35211.4649 -52822.4623 308.5010 -88033.9272 -52637.7272 309.7743 -11923.2038 164.3858 456715.5805 -21.0073 -17.8659 SMD 3033400 -15.9761 -5.01092 -24.543 0 0 -143.481 PRESSURE: 3033400 -11032.9 -21.4256 -456.195 -21.4256 -11518.5 86.6437 -450.981 80.2278 -13118.6 GPRESSURE: 3033400 958.725 -160.566 -378.934 117.332 766.909 72.7865 -373.67 -72.6649 -761.036 PRESSAVG: 3033400 724.686 64.9419 -104.049 64.9419 366.903 -66.8381 -93.5133 -75.1125 -1114.47 GPRESSAVG: 3033400 724.673 57.2464 -114.07 49.4097 363.009 -77.9859 -89.1399 -61.3659 -1112.26 ENERGY: 3033400 6300.2496 12254.1746 5006.0992 244.5354 -113602.9844 1491.4990 0.4624 0.0000 35517.4745 -52788.4896 311.1820 -88305.9641 -52605.5394 310.1704 -11889.9923 321.5322 456349.3511 -7.6287 -8.1939 SMD 3033500 -16.934 -5.39873 -24.828 0 0 -44.8226 PRESSURE: 3033500 -11345.7 439.846 -136.186 439.846 -11870.3 200.184 -131.476 186.858 -13378.4 GPRESSURE: 3033500 782.816 325.026 -101.749 208.236 235.952 111.76 -88.0474 124.355 -1397.55 PRESSAVG: 3033500 711.284 101.624 7.20831 101.624 572.211 -60.09 10.8148 -67.3829 -1164.97 GPRESSAVG: 3033500 711.921 103.179 7.32524 99.7576 572.019 -56.4371 11.2537 -75.9023 -1167.43 ENERGY: 3033500 6422.3242 12185.1171 4977.8683 250.5453 -113224.9416 1410.1658 1.0042 0.0000 35219.2839 -52758.6326 308.5695 -87977.9166 -52581.0438 310.3876 -12198.1161 -126.2618 456657.4751 39.5084 38.8376 SMD 3033600 -16.7009 -4.9053 -24.7114 0 0 -85.6671 PRESSURE: 3033600 -11964.2 -126.147 -217.379 -126.147 -11441 110.858 -205.302 94.8987 -13199.2 GPRESSURE: 3033600 416.523 -132.963 -53.6697 -192.175 811.258 46.5208 -55.0581 133.619 -1089.62 PRESSAVG: 3033600 610.588 60.4026 42.0075 60.4026 554.036 38.6866 53.0427 24.1158 -1155.33 GPRESSAVG: 3033600 610.476 62.2728 43.8464 69.6108 552.133 46.7703 50.5261 28.2925 -1153.74 ENERGY: 3033600 6432.2134 12178.5572 4927.9473 245.1897 -113207.2203 1246.8543 2.8732 0.0000 35418.3669 -52755.2182 310.3137 -88173.5851 -52569.8368 309.4435 -12201.4657 46.0546 457957.0531 3.0976 2.9563 SMD 3033700 -16.2514 -4.69992 -24.7851 0 0 -60.4198 PRESSURE: 3033700 -11857.2 -109.048 -66.6664 -109.048 -11985.4 172.47 -44.7608 153.062 -13291.1 GPRESSURE: 3033700 376.152 -107.353 142.576 -83.2929 286.922 32.3837 336.273 175.352 -1226.25 PRESSAVG: 3033700 664.575 62.5543 51.337 62.5543 504.373 4.11942 68.6445 -14.4233 -1184.94 GPRESSAVG: 3033700 665.01 60.8671 48.7558 62.4919 504.925 -1.15739 72.063 -15.7993 -1194.01 ENERGY: 3033700 6465.9923 12159.5783 4961.5961 234.6814 -113304.4630 1191.0947 5.5586 0.0000 35444.8119 -52841.1496 310.5454 -88285.9615 -52650.0469 310.1239 -12377.9058 -187.7259 457114.8809 -5.3292 -8.0261 SMD 3033800 -16.3832 -4.48293 -24.9649 0 -0 1.68682 PRESSURE: 3033800 -11256.1 99.8877 -65.1182 99.8877 -11222.9 115.499 -45.9098 92.236 -13011.2 GPRESSURE: 3033800 673.9 38.6643 121.565 -147.207 872.147 139.753 118.588 188.377 -998.927 PRESSAVG: 3033800 646.025 45.8751 43.485 45.8751 526.239 17.2478 65.9332 -2.43609 -1214.15 GPRESSAVG: 3033800 647.87 54.2742 37.5657 40.5076 517.065 8.91464 59.7832 -3.31277 -1210.16 ENERGY: 3033800 6242.3980 12199.0515 4980.0164 255.7907 -113213.9232 1284.8487 5.2413 0.0000 35405.7851 -52840.7915 310.2035 -88246.5766 -52651.4019 310.1085 -11830.0516 182.3734 456915.9838 -13.9620 -15.0766 SMD 3033900 -16.7448 -4.96844 -25.0648 0 -0 36.0726 PRESSURE: 3033900 -11262.3 217.413 -419.416 217.413 -11351.4 411.307 -403.933 392.701 -13349.8 GPRESSURE: 3033900 750.147 70.659 -241.956 -115.722 759.235 408.654 -121.696 370.331 -1158.09 PRESSAVG: 3033900 632.568 -34.908 -28.5842 -34.908 504.68 15.912 -9.76846 -4.6591 -1129.87 GPRESSAVG: 3033900 625.512 -42.7302 -25.1525 -28.2609 512.404 24.6433 0.039361 -6.28854 -1125.2 ENERGY: 3033900 6383.6591 12176.1993 4974.4124 257.7459 -113159.4834 1366.3634 4.5532 0.0000 35146.4054 -52850.1449 307.9309 -87996.5502 -52663.8534 308.7267 -11987.8249 117.0979 456629.7883 2.4611 4.2388 SMD 3034000 -16.4169 -4.98653 -24.9725 0 -0 3.64963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3034000 -11415.2 178.37 -342.792 178.37 -11630.7 166.794 -322.943 151.308 -13665 GPRESSURE: 3034000 562.456 -92.9885 -13.2903 -100.953 328.643 132.982 109.083 154.073 -1402.33 PRESSAVG: 3034000 708.783 49.7917 -29.8916 49.7917 593.807 50.491 -9.21611 35.6114 -1318.97 GPRESSAVG: 3034000 713.176 48.3201 -20.822 45.8825 591.245 52.6711 -20.4192 25.5975 -1320.65 TIMING: 3034000 CPU: 40715.5, 0.0230152/step Wall: 40715.5, 0.0230152/step, 27.0109 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3034000 6460.7681 12235.6869 4951.6612 259.0014 -113069.6354 1171.0110 5.6462 0.0000 35162.1207 -52823.7401 308.0686 -87985.8608 -52642.0539 309.2015 -12236.9542 -170.4087 456702.2021 -5.4587 -5.4103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3034000 WRITING COORDINATES TO DCD FILE AT STEP 3034000 WRITING COORDINATES TO RESTART FILE AT STEP 3034000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3034000 FINISHED WRITING RESTART VELOCITIES SMD 3034100 -16.6567 -5.34428 -24.793 0 0 -59.0569 PRESSURE: 3034100 -11029.1 262.357 -411.429 262.357 -11477.6 -230.167 -385.766 -236.396 -12651.2 GPRESSURE: 3034100 751.804 169.691 -56.014 19.3833 669.791 -257.029 4.19446 -210.487 -553.06 PRESSAVG: 3034100 674.576 6.17558 -104.901 6.17558 520.273 19.3965 -83.0422 6.95006 -1160.49 GPRESSAVG: 3034100 685.395 18.0246 -119.759 6.12092 514.033 18.8973 -82.4638 11.525 -1162 ENERGY: 3034100 6439.4778 12153.0828 4961.8884 229.1533 -113453.9881 1450.9643 3.0924 0.0000 35344.1598 -52872.1692 309.6635 -88216.3290 -52686.0448 308.7428 -11719.3082 289.5117 456577.9230 11.4525 12.4753 SMD 3034200 -16.4311 -5.33629 -24.571 0 0 -136.515 PRESSURE: 3034200 -11705.3 -109.729 -70.3759 -109.729 -11859.9 -134.578 -51.7647 -145.032 -13396.5 GPRESSURE: 3034200 543.701 -262.212 6.35141 -317.944 365.635 96.1046 -23.9087 86.6375 -1355.43 PRESSAVG: 3034200 716.12 -15.2963 69.0095 -15.2963 435.672 22.4515 90.7367 12.5217 -1092.77 GPRESSAVG: 3034200 715.657 -15.1037 75.4437 -10.1387 440.147 20.889 90.3045 20.1396 -1095.12 ENERGY: 3034200 6428.1291 12179.5930 4963.6241 242.8965 -113428.7577 1345.1543 1.8553 0.0000 35285.4593 -52982.0461 309.1492 -88267.5054 -52791.7746 309.9760 -12320.5389 -148.6970 455632.7688 19.6741 20.2288 SMD 3034300 -16.6337 -5.07875 -24.8143 0 0 -52.3409 PRESSURE: 3034300 -12130.2 41.9364 212.715 41.9364 -11046.3 -282.563 228.925 -298.55 -13583 GPRESSURE: 3034300 434.519 -173.451 155.26 -15.3135 495.592 -27.6324 153.332 -61.6889 -1404.94 PRESSAVG: 3034300 670.851 67.1716 117.996 67.1716 510.952 -82.0903 135.081 -97.4102 -1200.07 GPRESSAVG: 3034300 669.266 64.0824 125.914 69.2527 503.293 -82.749 133.272 -102.634 -1194.7 ENERGY: 3034300 6361.3081 12223.4802 5012.1006 260.4208 -113375.5441 1154.0034 1.8395 0.0000 35260.8433 -53101.5482 308.9336 -88362.3915 -52912.8174 308.8125 -12253.1900 -158.2756 455559.9886 -6.0905 -7.3805 SMD 3034400 -16.6871 -4.90493 -24.3734 0 0 -205.861 PRESSURE: 3034400 -11891.4 -226.449 -163.43 -226.449 -11400 -112.439 -148.603 -127.27 -12536.8 GPRESSURE: 3034400 601.702 -220.16 -168.831 -273.512 615.385 39.3927 3.56948 -55.2953 -668.779 PRESSAVG: 3034400 596.273 -66.232 132.174 -66.232 468.796 -39.1482 145.856 -54.6108 -1119.63 GPRESSAVG: 3034400 589.127 -68.0125 135.154 -70.1732 484.311 -40.1979 149.772 -57.7388 -1129.17 ENERGY: 3034400 6426.5929 12235.1348 4958.5981 246.1505 -113080.8759 1037.3278 1.1454 0.0000 35156.6062 -53019.3203 308.0203 -88175.9265 -52842.0529 310.0847 -11942.7419 182.7692 455116.2373 -18.1871 -18.5776 SMD 3034500 -16.5837 -5.15624 -24.6653 0 0 -104.802 PRESSURE: 3034500 -12587.5 19.1805 234.579 19.1805 -12051.6 -130.134 251.703 -145.14 -13543.7 GPRESSURE: 3034500 -1.24 49.9019 238.361 6.08965 260.228 -39.1596 99.864 -160.222 -1304.28 PRESSAVG: 3034500 509.655 -38.0956 133.589 -38.0956 532.36 12.3161 149.438 -1.31916 -1037.78 GPRESSAVG: 3034500 513.415 -41.5953 129.444 -31.8724 530.869 15.2372 150.142 8.72933 -1031.48 ENERGY: 3034500 6494.3657 12185.8259 4997.0802 268.4236 -113285.1394 1299.7456 2.2561 0.0000 34976.5840 -53060.8582 306.4431 -88037.4423 -52878.0386 308.8947 -12727.6152 -348.4309 455283.8356 1.4110 4.2697 SMD 3034600 -16.4497 -5.07779 -24.5581 0 0 -142.402 PRESSURE: 3034600 -11768.1 -130.319 -49.6481 -130.319 -11962.8 296.633 -26.731 280.308 -13171 GPRESSURE: 3034600 765.585 -77.0144 -186.878 -0.509401 343.152 -9.45649 -64.7815 156.584 -851.462 PRESSAVG: 3034600 503.076 -23.7278 39.7901 -23.7278 616.989 121.779 59.3594 103.502 -1052.79 GPRESSAVG: 3034600 503.713 -19.5389 43.1741 -20.8403 610.348 111.589 63.3665 90.858 -1051.78 ENERGY: 3034600 6440.2773 12196.4074 4971.0649 265.0862 -113024.2333 1089.0823 3.2494 0.0000 34994.8964 -53064.1694 306.6035 -88059.0658 -52877.3545 309.0509 -12300.6373 85.7580 455049.3622 22.4233 20.7592 SMD 3034700 -16.4886 -4.94054 -24.5954 0 0 -129.783 PRESSURE: 3034700 -12311.1 -83.8949 468.232 -83.8949 -11307.1 59.2942 489.317 36.1646 -13377.1 GPRESSURE: 3034700 285.022 -141.43 443.117 -231.737 578.599 174.791 259.838 3.20426 -1200.86 PRESSAVG: 3034700 556.345 -45.2113 153.721 -45.2113 546.985 97.8613 175.898 77.3422 -1096.05 GPRESSAVG: 3034700 547.37 -55.2325 149.034 -46.906 545.553 112.914 174.724 88.3694 -1097.09 ENERGY: 3034700 6404.6825 12289.5067 5039.3311 257.2476 -112975.8773 926.0308 3.4689 0.0000 35044.4399 -53011.1700 307.0376 -88055.6098 -52835.0340 308.7402 -12331.7664 -112.4123 455239.5692 2.4283 -1.3896 SMD 3034800 -16.5946 -4.7435 -24.4524 0 0 -179.819 PRESSURE: 3034800 -12238 -43.3905 -260.334 -43.3905 -11232.1 296.83 -247.088 284.547 -13233.9 GPRESSURE: 3034800 478.256 -220.431 -193.064 -101.132 477.584 189.481 -82.6026 192.938 -1264.58 PRESSAVG: 3034800 580.237 0.114563 110.951 0.114563 617.164 170.209 128.35 153.888 -1159.43 GPRESSAVG: 3034800 585.489 6.97668 116.037 6.77816 621.297 157.023 126.735 150.844 -1158.9 ENERGY: 3034800 6459.8834 12149.1504 5028.2467 234.0050 -113243.5310 1145.3958 1.8054 0.0000 35360.7072 -52864.3371 309.8085 -88225.0443 -52678.3673 309.4809 -12234.6535 -102.9120 454028.5328 12.6559 15.9618 SMD 3034900 -16.5913 -5.10916 -24.7663 0 0 -71.1056 PRESSURE: 3034900 -11943.4 -296.455 440.74 -296.455 -11669.8 -29.3458 445.978 -33.2397 -12861.1 GPRESSURE: 3034900 472.141 -215.64 211.009 -56.069 344.026 -101.675 275.766 77.9087 -818.671 PRESSAVG: 3034900 555.801 -57.4874 155.789 -57.4874 630.989 140.047 162.879 132.224 -1101.42 GPRESSAVG: 3034900 555.051 -61.941 145.366 -66.9362 637.291 137.401 157.716 137.615 -1102.97 ENERGY: 3034900 6351.0608 12258.5888 5013.4188 243.7221 -113033.8215 980.1390 1.1243 0.0000 35346.3165 -52839.4514 309.6824 -88185.7679 -52650.0682 310.2208 -12158.0924 -0.8348 454840.2352 28.4573 29.7917 SMD 3035000 -16.7201 -5.02178 -24.4605 0 0 -177.691 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3035000 -12287.8 -268.077 -49.1619 -268.077 -11692.7 253.917 -37.9595 257.645 -13467 GPRESSURE: 3035000 268.227 -54.3244 -124.894 93.8842 519.541 184.723 -67.0441 137.734 -1240.25 PRESSAVG: 3035000 594.74 -78.4926 35.1371 -78.4926 573.008 190.365 44.071 187.952 -1148.82 GPRESSAVG: 3035000 591.58 -71.2674 29.1353 -76.8304 569.919 187.592 46.2422 180.554 -1148.77 TIMING: 3035000 CPU: 40738.5, 0.0230485/step Wall: 40738.5, 0.0230485/step, 27.0435 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3035000 6373.6863 12212.8637 5032.3831 256.1925 -113212.1403 1068.8170 1.2238 0.0000 35489.6471 -52777.3267 310.9382 -88266.9738 -52584.8605 309.9945 -12482.5424 -150.8257 455026.2263 6.3087 4.2438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3035000 WRITING COORDINATES TO DCD FILE AT STEP 3035000 WRITING COORDINATES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART VELOCITIES SMD 3035100 -16.6845 -5.30904 -24.596 0 0 -130.971 PRESSURE: 3035100 -11720.2 390.451 351.91 390.451 -11949.7 451.369 370.21 457.804 -13506.6 GPRESSURE: 3035100 376.865 374.806 300.288 250.752 -5.68165 197.64 325.188 201.535 -1401.3 PRESSAVG: 3035100 635.191 -38.2039 162.92 -38.2039 596.677 185.42 178.155 187.785 -1146.92 GPRESSAVG: 3035100 638.785 -33.797 170.354 -30.4655 592.659 196.693 185.805 195.036 -1151.5 ENERGY: 3035100 6478.2464 12296.9798 5034.5433 240.0046 -113135.4240 998.4230 2.2502 0.0000 35325.7993 -52759.1774 309.5027 -88084.9766 -52573.6108 310.1627 -12392.1725 -343.3712 455918.8595 28.3147 26.6481 SMD 3035200 -16.1879 -5.30975 -24.4174 0 0 -193.352 PRESSURE: 3035200 -10933.3 -137.824 146.616 -137.824 -11485.8 227.932 162.803 231.028 -13250.7 GPRESSURE: 3035200 980.875 13.2246 124.755 -67.9982 561.312 -98.9621 145.884 69.1397 -1063.77 PRESSAVG: 3035200 667.223 24.5958 154.748 24.5958 497.955 258.908 174.248 265.208 -1174.55 GPRESSAVG: 3035200 668.916 24.7768 157.918 9.29316 491.765 253.298 172.428 264.753 -1176.35 ENERGY: 3035200 6465.8731 12157.4590 5019.9446 236.6261 -113493.5175 1324.0668 1.7335 0.0000 35512.1884 -52775.6261 311.1357 -88287.8145 -52592.9558 311.6714 -11889.9384 159.4725 453433.7329 -3.1244 -5.2239 LDB: ============= START OF LOAD BALANCING ============== 40750.7 LDB: ============== END OF LOAD BALANCING =============== 40750.7 SMD 3035300 -16.4306 -5.52726 -24.4544 0 0 -180.861 PRESSURE: 3035300 -11656.7 -444.846 105.733 -444.846 -11464.1 343.251 117.788 332.311 -12815.7 GPRESSURE: 3035300 465.697 -135.279 -101.546 -156.838 630.034 231.97 44.5074 409.895 -569.5 PRESSAVG: 3035300 616.421 40.9081 106.985 40.9081 516.022 167.983 119.621 165.036 -1239.61 GPRESSAVG: 3035300 613.424 27.5543 109.394 53.5749 522.305 173.164 114.872 165.868 -1231.32 ENERGY: 3035300 6444.7906 12208.3952 5029.7132 246.3757 -113439.4813 1136.1652 1.8966 0.0000 35592.6902 -52779.4547 311.8410 -88372.1449 -52586.7129 310.8814 -11978.8293 175.4102 454435.3283 -35.7212 -31.8647 LDB: ============= START OF LOAD BALANCING ============== 40753 LDB: TIME 40753 LOAD: AVG 1.50668 MAX 1.54222 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22545 LDB: TIME 40753 LOAD: AVG 1.50668 MAX 1.54222 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22545 LDB: ============== END OF LOAD BALANCING =============== 40753 SMD 3035400 -16.5578 -5.16589 -24.1935 0 0 -271.832 PRESSURE: 3035400 -11206.5 -326.479 590.849 -326.479 -10830.7 250.803 605.4 236.604 -13166.7 GPRESSURE: 3035400 1040.94 -120.241 293.961 -176.303 695.639 6.27241 416.748 113.541 -1166.47 PRESSAVG: 3035400 648.15 1.83944 157.933 1.83944 569.492 185.671 172.176 171.856 -1146.25 GPRESSAVG: 3035400 656.799 8.74221 157.627 -8.93777 567.761 178.75 169.845 169.423 -1149.02 ENERGY: 3035400 6333.3909 12229.0338 5001.5881 239.6195 -113291.7791 1011.1716 1.3000 0.0000 35678.5214 -52797.1539 312.5930 -88475.6753 -52611.8083 310.9382 -11734.6494 190.0385 454901.0898 23.7960 25.1809 SMD 3035500 -16.0571 -4.54363 -24.3689 0 0 -211.263 PRESSURE: 3035500 -11839.8 -151.82 -146.356 -151.82 -11607.2 448.595 -137.043 416.344 -13331 GPRESSURE: 3035500 451.176 78.5442 -29.5082 142.387 -17.2136 167.719 -55.5037 228.384 -1387.79 PRESSAVG: 3035500 561.351 -10.2209 103.589 -10.2209 549.825 109.697 116.562 86.1043 -1142.74 GPRESSAVG: 3035500 559.986 -2.65999 96.8528 -9.803 550.577 113.21 124.572 85.15 -1134.69 ENERGY: 3035500 6408.1642 12254.6469 5109.6561 236.3664 -113284.8537 1032.7996 2.3244 0.0000 35370.9433 -52869.9527 309.8982 -88240.8961 -52682.6371 310.3976 -12259.3253 -317.9443 455438.5408 -10.5231 -8.0421 SMD 3035600 -16.1011 -4.76377 -24.4928 0 0 -168.541 PRESSURE: 3035600 -12306.5 -0.233635 183.07 -0.233635 -11131.3 -12.6452 190.002 -39.6824 -13073.9 GPRESSURE: 3035600 572.728 86.1784 138.674 -72.9237 864.03 -132.563 6.57481 15.5293 -728.716 PRESSAVG: 3035600 577.035 57.9144 154.91 57.9144 530.101 68.0083 163.099 39.0179 -1073.63 GPRESSAVG: 3035600 587.938 50.3614 155.198 54.7715 536.489 67.4004 162.361 45.2592 -1081.54 ENERGY: 3035600 6488.3093 12036.9611 5059.0186 250.4364 -113418.6135 1211.0976 2.1600 0.0000 35499.8160 -52870.8145 311.0273 -88370.6305 -52683.9518 310.6341 -12170.5495 236.0139 455332.4732 11.1675 14.2952 SMD 3035700 -16.5469 -4.83357 -24.095 0 0 -307.113 PRESSURE: 3035700 -12567.7 144.943 461.865 144.943 -12405.7 359.039 471.058 337.437 -14230.1 GPRESSURE: 3035700 143.503 83.5375 343.157 235.771 -65.4938 263.277 167.922 433.871 -1642.56 PRESSAVG: 3035700 640.298 87.3244 239.991 87.3244 430.427 69.3666 248.143 44.7415 -1209.14 GPRESSAVG: 3035700 626.291 87.9173 246.513 82.6103 425.695 74.3232 245.27 33.8844 -1203.65 ENERGY: 3035700 6455.7108 12194.4190 5025.8347 249.3228 -113078.2200 918.2050 1.3216 0.0000 35289.9017 -52943.5045 309.1882 -88233.4061 -52755.9284 309.8741 -13067.8430 -521.5172 456336.0895 -46.1386 -50.5535 SMD 3035800 -16.9731 -4.93681 -24.5259 0 0 -157.754 PRESSURE: 3035800 -12409.3 296.283 340.195 296.283 -12417.9 -23.0958 349.158 -37.8318 -13258.3 GPRESSURE: 3035800 409.044 308.471 3.96737 93.7405 -70.9781 -102.717 119.344 198.037 -1242.4 PRESSAVG: 3035800 663.638 73.8319 173.902 73.8319 370.302 40.104 181.974 22.4509 -1018.12 GPRESSAVG: 3035800 646.934 66.9329 166.258 80.3864 368.079 33.1155 184.544 31.3995 -1016.26 ENERGY: 3035800 6454.8351 12141.3223 5069.1328 262.0094 -113124.3439 985.1048 2.1858 0.0000 35203.0027 -53006.7511 308.4268 -88209.7538 -52814.9114 309.7986 -12695.1638 -301.4437 455366.2348 5.2736 -0.4155 SMD 3035900 -16.9884 -4.67115 -24.528 0 0 -157.375 PRESSURE: 3035900 -11672.7 -77.2536 567.682 -77.2536 -12059.9 152.13 573.989 145.231 -12648.8 GPRESSURE: 3035900 653.363 102.055 360.223 142.229 239.328 46.6294 387.691 174.94 -801.619 PRESSAVG: 3035900 736.905 80.0294 99.6376 80.0294 327.724 -4.35257 108.484 -13.2832 -1093.44 GPRESSAVG: 3035900 745.797 72.1113 103.43 76.2184 328.394 -0.713284 105.212 -22.612 -1104.79 ENERGY: 3035900 6461.7886 12323.4562 5051.1213 247.5664 -113521.0808 1328.4303 1.3149 0.0000 35198.2559 -52909.1473 308.3852 -88107.4031 -52730.2094 309.6223 -12127.1558 30.3570 455326.2568 -9.6047 -10.1991 SMD 3036000 -16.6654 -4.71413 -24.6953 0 0 -99.5908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3036000 -11202.1 -100.782 704.971 -100.782 -11927.3 169.454 709.988 154.553 -13289.5 GPRESSURE: 3036000 686.669 -119.08 292.395 -49.7295 171.357 59.2472 438.567 183.209 -1377.21 PRESSAVG: 3036000 751.422 72.7329 237.467 72.7329 311.103 -20.7819 243.051 -28.0151 -1164.62 GPRESSAVG: 3036000 757.78 84.8809 242.797 76.3373 306.634 -23.0129 235.422 -22.8019 -1165.63 TIMING: 3036000 CPU: 40761.5, 0.0229597/step Wall: 40761.5, 0.0229597/step, 26.933 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3036000 6420.8878 12038.7755 5072.2678 245.2587 -113190.8308 1097.0285 1.4358 0.0000 35414.6398 -52900.5369 310.2810 -88315.1767 -52714.0933 309.3125 -12139.6449 -173.0605 456650.8790 -34.0316 -33.7381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3036000 WRITING COORDINATES TO DCD FILE AT STEP 3036000 WRITING COORDINATES TO RESTART FILE AT STEP 3036000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3036000 FINISHED WRITING RESTART VELOCITIES SMD 3036100 -16.5586 -4.87415 -24.6998 0 0 -98.3782 PRESSURE: 3036100 -10825.9 122.242 272.292 122.242 -11596.6 134.681 265.885 114.214 -12787.8 GPRESSURE: 3036100 1116.25 13.7024 278.097 53.4753 499.834 70.1571 74.2766 109.191 -792.616 PRESSAVG: 3036100 802.61 63.5238 261.635 63.5238 362.386 9.10119 260.619 -8.60741 -1171.89 GPRESSAVG: 3036100 790.861 52.2407 251.373 63.5051 373.933 5.01097 264.747 -9.35414 -1162.61 ENERGY: 3036100 6488.0804 12160.2482 4957.1928 262.8518 -113335.1294 1245.5416 2.6945 0.0000 35321.9400 -52896.5801 309.4689 -88218.5201 -52711.6707 309.7983 -11736.7571 274.4882 455631.9014 -2.2991 0.7282 SMD 3036200 -16.697 -4.15842 -24.5643 0 0 -145.802 PRESSURE: 3036200 -11706.3 111.614 36.2378 111.614 -11995.4 239.329 35.4493 220.951 -13452.8 GPRESSURE: 3036200 598.562 210.142 -141.008 -78.8489 347.332 285.06 17.9323 287.232 -1356.81 PRESSAVG: 3036200 678.647 24.7608 296.527 24.7608 308.252 99.5664 292.83 79.5439 -988.179 GPRESSAVG: 3036200 689.116 31.6397 300.108 27.833 309.978 105.067 284.156 79.3461 -984.345 ENERGY: 3036200 6396.7400 12054.4605 4956.3574 246.4402 -113185.5875 1231.0774 1.0800 0.0000 35413.8736 -52885.5584 310.2743 -88299.4320 -52697.3519 309.6594 -12384.8393 -136.9725 456435.8516 -0.4268 4.9165 SMD 3036300 -17.148 -4.56523 -24.7015 0 0 -98.4868 PRESSURE: 3036300 -11537.2 394.442 117.873 394.442 -11691.5 198.678 119.291 186.359 -12950.6 GPRESSURE: 3036300 864.839 124.858 61.0087 118.406 756.586 193.946 93.6608 225.835 -851.879 PRESSAVG: 3036300 676.804 38.929 75.1145 38.929 306.642 -21.4383 76.7696 -37.2129 -1107.69 GPRESSAVG: 3036300 677.719 44.2883 83.1463 37.9619 305.281 -29.1799 80.8924 -34.1158 -1108.47 ENERGY: 3036300 6386.2042 12292.7996 4963.3115 235.4649 -113634.3150 1497.4979 0.5585 0.0000 35249.9767 -53008.5016 308.8384 -88258.4783 -52816.5160 310.0088 -12059.7495 256.5152 456013.7667 -41.4143 -41.8227 SMD 3036400 -17.6405 -4.45796 -24.161 0 0 -286.607 PRESSURE: 3036400 -11768.3 293.49 85.4405 293.49 -12298.7 91.9696 131.46 51.7006 -13275.4 GPRESSURE: 3036400 643.671 -14.0878 16.2876 10.5981 97.6019 67.6042 4.59948 -136.661 -1181.9 PRESSAVG: 3036400 764.562 134.97 68.2493 134.97 304.208 31.1325 81.2446 10.5286 -1025.99 GPRESSAVG: 3036400 766.671 126.236 65.26 127.971 295.055 43.6793 79.6473 5.38129 -1030.77 ENERGY: 3036400 6520.9961 12221.5406 4989.1995 249.0046 -113147.4468 1153.7032 0.8293 0.0000 35071.1493 -52941.0241 307.2716 -88012.1734 -52757.1525 309.2173 -12447.4466 -146.8767 456410.7324 14.2606 10.3183 SMD 3036500 -16.9426 -5.03354 -24.3142 0 0 -233.716 PRESSURE: 3036500 -11368.5 -173.81 508.216 -173.81 -12025.8 336.762 509.124 324.586 -13275.3 GPRESSURE: 3036500 815.022 -13.7705 325.596 -114.742 461.237 223.163 248.224 172.42 -1111.58 PRESSAVG: 3036500 816.485 -9.24848 102.789 -9.24848 273.861 35.286 114.32 22.086 -1099.23 GPRESSAVG: 3036500 807.152 -4.97113 95.7214 -5.32931 273.496 23.895 128.78 28.7679 -1094.43 ENERGY: 3036500 6443.5450 12122.8223 5019.5870 227.5188 -113164.8522 1089.6971 1.5426 0.0000 35331.5971 -52928.5421 309.5535 -88260.1392 -52742.5691 308.6014 -12223.2192 54.8920 455452.2212 -2.9629 -4.5958 SMD 3036600 -16.4463 -4.87073 -24.3633 0 0 -217.001 PRESSURE: 3036600 -10810.1 -71.0838 256.694 -71.0838 -11525.9 324.421 260.906 322.24 -12780.6 GPRESSURE: 3036600 1145.51 -40.5624 218.524 -113.46 381.445 186.613 284.087 294.399 -938.483 PRESSAVG: 3036600 779.424 7.90361 94.6264 7.90361 288.725 129.686 95.179 122.835 -1017.4 GPRESSAVG: 3036600 777.311 16.2946 97.9123 13.2016 295.598 140.108 97.7366 122.258 -1025.09 ENERGY: 3036600 6481.2672 12253.6497 5039.9593 266.2352 -113019.2088 1127.8658 1.2562 0.0000 35003.7949 -52845.1805 306.6815 -87848.9754 -52664.1107 309.1422 -11705.5421 196.1579 455121.3320 16.9181 15.9394 SMD 3036700 -16.9868 -4.95649 -24.3479 0 0 -222.7 PRESSURE: 3036700 -11149.3 -16.4772 87.0164 -16.4772 -11593.5 -199.997 94.1867 -197.346 -13040.4 GPRESSURE: 3036700 744.534 45.2518 225.695 -29.2075 431.726 -80.5839 97.8234 -93.4355 -958.926 PRESSAVG: 3036700 811.398 11.3795 128.258 11.3795 307.015 -3.29092 133.15 -3.48934 -1129.76 GPRESSAVG: 3036700 815.257 12.5084 132.726 16.0477 308.564 -7.81735 119.831 -7.55751 -1128.25 ENERGY: 3036700 6423.9463 12147.6522 5031.5222 234.5808 -113309.5670 1278.5938 1.6094 0.0000 35392.4398 -52799.2226 310.0865 -88191.6623 -52606.7050 309.4373 -11927.7410 72.4448 454281.4034 -3.7842 -1.4764 SMD 3036800 -17.5832 -5.03766 -24.389 0 0 -208.797 PRESSURE: 3036800 -11016.7 -291.047 80.0453 -291.047 -11978.2 40.0995 84.4358 29.0445 -13386.2 GPRESSURE: 3036800 745.068 -158.99 309.254 -138.143 431.919 -48.4677 156.799 58.1278 -1096.3 PRESSAVG: 3036800 721.984 -106.757 22.2101 -106.757 326.734 -23.0116 26.5565 -27.8341 -1091.81 GPRESSAVG: 3036800 722.807 -109.802 19.5605 -114.418 322.142 -17.2378 33.4802 -22.4195 -1090.66 ENERGY: 3036800 6420.6092 12276.1038 4978.0825 261.4802 -113256.1313 1054.2460 2.7439 0.0000 35407.9622 -52854.9036 310.2225 -88262.8658 -52662.6981 310.4907 -12127.0242 26.8939 455577.7480 -14.3641 -15.2364 SMD 3036900 -17.2345 -4.52754 -24.7305 0 0 -90.4918 PRESSURE: 3036900 -11228.6 -251.352 -127.86 -251.352 -12035.4 -297.029 -117.23 -304.309 -13489.7 GPRESSURE: 3036900 821.241 37.0642 3.77616 -168.367 276.196 -250.775 -31.8801 -5.90481 -1329.9 PRESSAVG: 3036900 738.914 -110.593 149.041 -110.593 385.849 -45.0921 157.329 -52.2572 -1144.66 GPRESSAVG: 3036900 735.919 -120.362 161.581 -101.402 385.921 -53.2979 158.124 -60.4324 -1137.59 ENERGY: 3036900 6594.6127 12279.2957 4980.6299 244.4427 -113698.6919 1348.4580 2.6589 0.0000 35427.6393 -52820.9547 310.3949 -88248.5940 -52631.0631 311.0615 -12251.2433 -77.4863 454421.2593 -6.6308 -5.2492 SMD 3037000 -16.8848 -4.46001 -24.8368 0 0 -53.9268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3037000 -11218.3 176.531 138.43 176.531 -11769.5 192.292 144.188 181.874 -13067.2 GPRESSURE: 3037000 866.519 -46.774 189.849 63.4393 559.933 171.698 302.883 95.7926 -1019.22 PRESSAVG: 3037000 791.676 -25.7694 35.8611 -25.7694 381.838 11.4856 45.8058 4.55047 -1151.32 GPRESSAVG: 3037000 790.588 -21.0198 12.345 -21.7276 388.615 23.9373 52.6526 8.22904 -1153.34 TIMING: 3037000 CPU: 40784.5, 0.0230061/step Wall: 40784.5, 0.0230061/step, 26.981 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3037000 6406.4407 12132.2669 4937.0499 253.4448 -113247.8312 1061.0133 1.5027 0.0000 35600.3273 -52855.7856 311.9079 -88456.1128 -52667.9352 310.7384 -12018.3422 135.7454 455457.6258 7.3990 8.6213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3037000 WRITING COORDINATES TO DCD FILE AT STEP 3037000 WRITING COORDINATES TO RESTART FILE AT STEP 3037000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3037000 FINISHED WRITING RESTART VELOCITIES SMD 3037100 -16.62 -4.72807 -24.5587 0 0 -150.869 PRESSURE: 3037100 -11226.9 -65.4452 77.7271 -65.4452 -11400.8 -271.334 80.3166 -279.66 -12918.3 GPRESSURE: 3037100 879.806 106.257 141.667 -6.84567 799.271 -157.986 -20.5729 -185.929 -883.419 PRESSAVG: 3037100 674.266 -62.5908 95.558 -62.5908 452.969 8.58624 101.236 -1.05678 -1176.72 GPRESSAVG: 3037100 681.908 -66.7842 105.898 -70.0075 447.723 6.67219 84.459 4.14232 -1181.11 ENERGY: 3037100 6435.9448 12301.9681 5008.6014 228.4931 -113501.8256 1328.0481 1.0685 0.0000 35308.8713 -52888.8304 309.3544 -88197.7017 -52702.6304 309.8571 -11848.6915 265.2191 454332.3161 -16.4957 -17.1582 SMD 3037200 -16.6723 -4.69736 -24.4553 0 0 -187.15 PRESSURE: 3037200 -11606 -589.052 108.43 -589.052 -12219.6 -210.877 116.496 -213.398 -13720.4 GPRESSURE: 3037200 443.276 -361.958 -43.0234 -210.04 -185.588 -11.2348 94.8306 78.9285 -1590.69 PRESSAVG: 3037200 765.121 -20.3951 106.973 -20.3951 452.779 45.1268 109.446 38.868 -1159.42 GPRESSAVG: 3037200 765.379 -13.0169 108.133 -21.377 449.193 40.4697 122.055 35.4013 -1157.08 ENERGY: 3037200 6486.2158 12190.6191 5043.5919 244.9565 -113238.4891 1085.9875 0.9227 0.0000 35350.4350 -52835.7606 309.7185 -88186.1957 -52638.4717 310.4948 -12515.3103 -444.3345 455821.4341 19.4947 19.1640 SMD 3037300 -16.634 -4.54596 -24.7442 0 0 -87.1228 PRESSURE: 3037300 -11232 18.285 534.322 18.285 -11496.3 -315.212 544.617 -322.957 -13215.6 GPRESSURE: 3037300 896.836 92.503 435.092 96.9985 633.083 -111.845 349.355 -80.5105 -1065.84 PRESSAVG: 3037300 831.238 -32.1827 192.653 -32.1827 352.358 47.3581 203.109 43.2535 -1134.98 GPRESSAVG: 3037300 830.437 -33.2577 189.843 -34.6271 359.033 45.7654 203.269 47.475 -1137.52 ENERGY: 3037300 6536.8236 12169.7410 4979.8529 254.2487 -113132.6100 1050.6818 1.5862 0.0000 35321.7035 -52817.9721 309.4668 -88139.6756 -52632.3034 309.3376 -11981.3067 154.6930 455819.7536 16.2048 17.3162 SMD 3037400 -16.7171 -4.4681 -24.0375 0 0 -332.994 PRESSURE: 3037400 -11510.8 41.702 219.729 41.702 -12175.1 183.061 235.248 165.977 -13486.7 GPRESSURE: 3037400 952.856 -88.679 192.148 89.0515 120.863 172.08 229.914 0.244524 -1267.72 PRESSAVG: 3037400 768.458 1.60246 127.518 1.60246 380.333 -24.327 140.562 -32.4865 -1170.73 GPRESSAVG: 3037400 769.068 -13.334 132.837 -8.52236 381.588 -24.2385 132.723 -30.4191 -1170.67 ENERGY: 3037400 6432.5870 12199.4985 5037.5229 256.6702 -113184.6028 1022.3053 2.3748 0.0000 35434.1281 -52799.5160 310.4518 -88233.6440 -52608.3245 309.9843 -12390.8604 -64.6681 454938.7965 -7.3118 -6.6715 SMD 3037500 -17.3856 -4.50052 -24.5327 0 0 -161.31 PRESSURE: 3037500 -11697.2 -15.8946 281.412 -15.8946 -12153.2 93.0847 295.592 80.8664 -13451.8 GPRESSURE: 3037500 716.301 132.08 276.381 137.732 472.601 146.454 383.54 -51.5233 -1068.87 PRESSAVG: 3037500 838.009 -100.508 33.1689 -100.508 349.579 16.9614 48.7176 -0.431395 -1198.91 GPRESSAVG: 3037500 836.025 -98.8413 40.307 -93.8232 347.932 13.9641 41.6203 -5.65094 -1194.28 ENERGY: 3037500 6430.6237 12261.5577 5061.7004 231.9225 -113103.9571 1025.1167 2.5702 0.0000 35244.4998 -52845.9661 308.7904 -88090.4659 -52655.0163 310.1763 -12434.0698 40.0093 455060.0985 -3.7753 -3.4420 SMD 3037600 -17.267 -4.56497 -24.4636 0 0 -185.655 PRESSURE: 3037600 -10962.3 256.677 -30.1214 256.677 -11639 -10.5498 -18.1078 -28.228 -13173.4 GPRESSURE: 3037600 1402.78 229.661 179.044 110.105 782.159 35.9045 131.343 163.066 -686.894 PRESSAVG: 3037600 688.785 91.4179 195.369 91.4179 369.194 85.129 211.538 66.7328 -1066.41 GPRESSAVG: 3037600 680.152 107.461 181.303 82.7136 362.9 91.9872 217.696 53.2288 -1061.29 ENERGY: 3037600 6352.4814 12302.7886 5033.8153 241.0935 -113751.8644 1411.4760 2.5891 0.0000 35498.2940 -52909.3264 311.0140 -88407.6204 -52715.9316 310.1061 -11924.8959 499.3491 454545.2889 -2.8105 -6.0806 SMD 3037700 -16.8871 -4.07134 -25.1698 0 -0 59.3365 PRESSURE: 3037700 -11862.3 127.759 -2.34724 127.759 -12310.3 -206.234 4.86493 -221.633 -13818.1 GPRESSURE: 3037700 348.998 -120.182 108.65 -122.094 -21.1042 104.13 194.159 -38.5197 -1812.25 PRESSAVG: 3037700 675.103 167.564 151.559 167.564 423.929 27.6173 158.873 10.7718 -1091.38 GPRESSAVG: 3037700 679.897 159.719 160.358 180.316 426.806 30.3244 165.625 29.3223 -1101.22 ENERGY: 3037700 6479.1707 12323.1904 4976.3285 235.0050 -113322.8005 939.6534 1.8900 0.0000 35357.3217 -53010.2409 309.7789 -88367.5626 -52819.2639 310.1489 -12663.5583 -494.7839 455526.8299 2.5503 1.8285 SMD 3037800 -17.0141 -4.19943 -24.8787 0 0 -42.1281 PRESSURE: 3037800 -11296.7 150.259 272.47 150.259 -11414.9 -60.5704 285.556 -67.3412 -13342 GPRESSURE: 3037800 793.534 91.7173 229.373 194.197 684.965 -136.294 247.749 -79.4084 -1047.44 PRESSAVG: 3037800 714.665 48.2634 50.121 48.2634 449.483 69.9507 63.3401 61.2688 -1131.86 GPRESSAVG: 3037800 712.788 40.5174 50.5985 46.7395 449.07 59.8346 63.998 58.6455 -1126.35 ENERGY: 3037800 6473.5436 12252.5221 5047.9895 240.5805 -113612.6901 1231.2486 2.3756 0.0000 35368.8809 -52995.5494 309.8801 -88364.4303 -52810.9092 309.6043 -12017.8794 143.6873 456295.9338 10.7629 11.8378 SMD 3037900 -17.1795 -4.38354 -24.7556 0 0 -85.2542 PRESSURE: 3037900 -11064.7 337.965 -69.4952 337.965 -11808.6 -176.293 -55.3715 -184.019 -12717.3 GPRESSURE: 3037900 992.582 420.223 21.9043 309.681 438.598 -86.791 111.738 -127.46 -1019.98 PRESSAVG: 3037900 542.158 56.4612 -21.8508 56.4612 393.873 -30.8955 6.37274 -51.0363 -1088.02 GPRESSAVG: 3037900 541.814 66.9017 -27.0277 54.3981 390.619 -23.4261 4.40704 -66.3758 -1086.54 ENERGY: 3037900 6485.1916 12199.9393 5058.9030 253.3740 -113431.2933 1191.4400 3.1743 0.0000 35274.4978 -52964.7733 309.0532 -88239.2712 -52773.2832 309.0183 -11863.5254 137.0658 456899.9130 -50.6639 -51.3692 SMD 3038000 -16.065 -4.32167 -24.5665 0 0 -151.291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3038000 -11585.3 115.718 56.2636 115.718 -11686.3 -226.721 74.7432 -241.646 -13196.3 GPRESSURE: 3038000 733.035 235.523 78.7076 66.858 504.48 -144.854 86.3124 -219.274 -1143.65 PRESSAVG: 3038000 746.364 95.1217 105.084 95.1217 298.271 57.7057 122.153 43.1645 -1005.84 GPRESSAVG: 3038000 756.215 101.009 110.528 100.059 299.014 58.4574 127.087 40.293 -1009.41 TIMING: 3038000 CPU: 40807.5, 0.0230501/step Wall: 40807.5, 0.0230501/step, 27.0263 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3038000 6512.7376 12112.7830 5023.6642 250.6105 -113761.9637 1551.2416 3.3535 0.0000 35367.1811 -52940.3922 309.8652 -88307.5733 -52751.3874 310.6678 -12155.9817 31.2898 455491.1581 12.9305 15.2732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3038000 WRITING COORDINATES TO DCD FILE AT STEP 3038000 WRITING COORDINATES TO RESTART FILE AT STEP 3038000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3038000 FINISHED WRITING RESTART VELOCITIES SMD 3038100 -16.1695 -3.69946 -24.6772 0 0 -113.197 PRESSURE: 3038100 -11195.2 -87.92 446.193 -87.92 -11628 -284.198 468.754 -304.161 -12751.4 GPRESSURE: 3038100 892.579 -200.592 279.332 5.16272 474.603 -233.129 390.592 -177.835 -886.302 PRESSAVG: 3038100 745.457 2.79798 126.898 2.79798 370.788 -46.1769 148.281 -63.1865 -1088.03 GPRESSAVG: 3038100 745.946 -0.56632 118.374 -2.62154 376.721 -47.653 133.602 -54.955 -1094.03 ENERGY: 3038100 6453.6900 12215.7678 5068.3384 244.1840 -113739.2177 1375.0959 3.6457 0.0000 35326.3508 -53052.1452 309.5075 -88378.4960 -52871.4844 309.6606 -11858.2180 160.2932 456172.0686 9.4058 9.5457 SMD 3038200 -16.5746 -3.50168 -24.2883 0 0 -248.632 PRESSURE: 3038200 -11756.2 -310.431 -96.3642 -310.431 -11968.8 124.71 -66.1577 106.223 -13048.3 GPRESSURE: 3038200 844.258 -16.945 -84.42 -41.675 385.858 160.909 55.1914 128.405 -1000.65 PRESSAVG: 3038200 738.835 68.3376 14.0624 68.3376 354.96 -100.065 37.2802 -113.241 -1108.48 GPRESSAVG: 3038200 742.887 58.7426 29.1883 69.7169 354.626 -102.331 35.2605 -107.626 -1106.18 ENERGY: 3038200 6439.7029 12168.7495 5012.5345 234.6441 -113697.3492 1305.4084 4.4447 0.0000 35419.6389 -53112.2262 310.3248 -88531.8651 -52919.0109 310.4682 -12257.7577 76.4901 455726.7587 -4.8958 -2.8891 SMD 3038300 -16.7913 -4.16478 -25.0077 0 -0 0.937825 PRESSURE: 3038300 -11654.2 181.137 246.713 181.137 -12312.4 31.2864 265.459 15.4311 -13492 GPRESSURE: 3038300 854.747 356.731 145.455 311.451 143.88 168.606 170.721 328.979 -1152.62 PRESSAVG: 3038300 745.978 -20.6092 151.099 -20.6092 317.724 51.5643 177.421 34.4952 -1092.17 GPRESSAVG: 3038300 745.014 -17.9428 140.158 -23.9548 314.261 58.523 182.781 33.4509 -1086.14 ENERGY: 3038300 6458.8594 12012.0190 5030.4016 259.7840 -113625.5448 1416.8636 5.2150 0.0000 35280.1942 -53162.2079 309.1031 -88442.4021 -52968.0874 309.6911 -12486.1806 -51.3296 456461.7006 -9.4906 -8.9558 SMD 3038400 -16.5186 -4.18166 -24.261 0 0 -258.818 PRESSURE: 3038400 -10987.7 -620.791 -4.28433 -620.791 -11613.1 6.58339 17.9892 -9.44177 -13057.9 GPRESSURE: 3038400 1458.11 -234.244 40.8956 -344.266 469.139 40.0869 154.152 133.701 -799.462 PRESSAVG: 3038400 803.248 -124.605 56.344 -124.605 376.132 147.821 76.9213 130.384 -1137.99 GPRESSAVG: 3038400 806.061 -122.453 66.0459 -125.195 375.473 139.804 80.6831 123.887 -1132.04 ENERGY: 3038400 6397.9159 12252.0440 4966.6972 243.6231 -113716.2870 1395.3630 3.3088 0.0000 35374.8097 -53082.5253 309.9321 -88457.3349 -52894.4983 309.7060 -11886.2264 375.9293 456284.2716 13.7975 16.4968 SMD 3038500 -16.1533 -4.2993 -25.0375 0 -0 10.5962 PRESSURE: 3038500 -11747 -431.739 -91.8901 -431.739 -12085.6 312.196 -78.7278 302.283 -13539.3 GPRESSURE: 3038500 699.116 -213.344 17.0435 -105.023 89.2639 145.894 56.0025 357.81 -1242.56 PRESSAVG: 3038500 773.001 3.96513 42.5641 3.96513 315.211 98.1721 58.3269 87.602 -1166.99 GPRESSAVG: 3038500 761.281 -0.497063 38.9049 8.75742 315.249 90.0735 65.5975 99.6135 -1176.34 ENERGY: 3038500 6411.9045 12123.7073 5011.9919 250.6598 -113326.4453 1162.6118 2.6847 0.0000 35253.9525 -53108.9327 308.8732 -88362.8852 -52920.3653 310.0359 -12457.2899 -151.3922 456475.9290 -26.2576 -33.2706 SMD 3038600 -16.1437 -4.06045 -24.5999 0 0 -141.787 PRESSURE: 3038600 -11596.1 21.0891 19.7604 21.0891 -11978.9 408.308 38.2131 399.646 -13438.3 GPRESSURE: 3038600 899.337 80.4417 68.9924 199.489 557.54 324.462 36.344 199.014 -1144.96 PRESSAVG: 3038600 817.364 -47.0845 9.43071 -47.0845 350.444 136.453 24.5465 125.881 -1141.13 GPRESSAVG: 3038600 818.123 -45.6712 16.4026 -49.0386 344.986 149.092 8.55254 115.743 -1143.01 ENERGY: 3038600 6414.8719 12119.4295 4969.3234 244.0848 -113416.2714 1250.3706 2.2683 0.0000 35349.2590 -53066.6639 309.7082 -88415.9229 -52882.2564 308.9839 -12337.7541 103.9734 456588.6529 8.8939 6.7005 SMD 3038700 -16.4611 -3.59957 -25.0112 0 -0 0.75403 PRESSURE: 3038700 -11653.4 -35.9763 -129.279 -35.9763 -11873.7 156.483 -117.129 151.843 -13581.6 GPRESSURE: 3038700 269.426 137.154 -70.9963 121.09 441.997 43.9511 98.2762 9.64696 -1464.97 PRESSAVG: 3038700 798.819 64.5867 44.3272 64.5867 320.181 93.9867 60.2564 87.2148 -1127.31 GPRESSAVG: 3038700 792.448 66.7602 33.5641 72.0941 328.343 84.9677 77.8897 92.5291 -1126.32 ENERGY: 3038700 6492.6995 12268.9517 4961.2437 231.1779 -113449.3386 1099.6482 2.0816 0.0000 35256.7744 -53136.7615 308.8979 -88393.5360 -52945.8946 308.7040 -12369.5528 -251.1809 456787.3786 -2.7695 -1.8429 SMD 3038800 -16.6726 -3.67701 -25.0021 0 0 -2.72753 PRESSURE: 3038800 -10971.9 57.4082 58.7738 57.4082 -11647.6 257.445 66.0081 240.233 -12617.7 GPRESSURE: 3038800 1262.54 95.0308 7.44934 158.418 655.851 297.929 210.969 228.809 -902.382 PRESSAVG: 3038800 709.408 44.8368 155.212 44.8368 391.128 19.9865 166.956 8.19397 -1126.98 GPRESSAVG: 3038800 706.337 48.3059 149.853 37.7202 388.427 21.2293 156.328 11.2586 -1128.3 ENERGY: 3038800 6346.5341 12150.9743 4970.6350 236.0163 -113296.8473 1193.5450 1.9537 0.0000 35260.0248 -53137.1640 308.9264 -88397.1888 -52949.5698 308.4175 -11745.7290 338.6709 455611.5857 -8.8164 -11.1783 SMD 3038900 -16.4628 -4.09029 -24.7016 0 0 -107.473 PRESSURE: 3038900 -11497 53.9866 11.0823 53.9866 -12128.4 -84.0836 25.5386 -95.1158 -13174 GPRESSURE: 3038900 738.348 59.8164 147.163 93.949 3.84218 -128.146 -33.0566 85.6475 -1121.17 PRESSAVG: 3038900 735.523 -40.6855 165.274 -40.6855 396.673 25.7084 176.864 13.5068 -1098.19 GPRESSAVG: 3038900 743.581 -42.5792 169.583 -34.1534 397.684 39.0528 176.876 5.04926 -1096.3 ENERGY: 3038900 6450.2031 12269.2134 4995.5470 258.2314 -113286.3463 1167.4841 1.5135 0.0000 35008.1940 -53135.9599 306.7200 -88144.1539 -52951.3566 308.4464 -12266.4538 -126.3274 455547.9963 11.3348 14.9874 SMD 3039000 -16.5696 -4.14323 -24.6406 0 0 -129.006 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3039000 WRITING COORDINATES TO RESTART FILE AT STEP 3039000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3039000 -11457.5 105.24 42.578 105.24 -11928 -247.646 55.5018 -263.701 -12754 GPRESSURE: 3039000 734.348 -8.46991 206.978 -114.651 289.469 -251.748 281.634 -325.002 -831.547 PRESSAVG: 3039000 639.484 -45.8637 187.032 -45.8637 326.946 65.0922 202.735 56.7737 -977.922 GPRESSAVG: 3039000 643.977 -50.591 179.986 -50.2378 322.362 54.0206 203.455 69.3945 -976.726 TIMING: 3039000 CPU: 40830.5, 0.0229803/step Wall: 40830.5, 0.0229803/step, 26.938 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3039000 6421.3131 12179.4220 4989.0272 238.0642 -113364.4141 1206.7824 1.9103 0.0000 35198.3829 -53129.5121 308.3863 -88327.8950 -52944.7526 308.0781 -12046.4979 64.0898 455529.3414 -3.8305 -3.4624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3039000 WRITING VELOCITIES TO RESTART FILE AT STEP 3039000 FINISHED WRITING RESTART VELOCITIES SMD 3039100 -16.4572 -3.90228 -24.8399 0 0 -60.1234 PRESSURE: 3039100 -12334.9 -151.894 448.022 -151.894 -12121.6 147.474 453.533 136.455 -13507.8 GPRESSURE: 3039100 218.111 -90.1871 451.442 -37.4101 128.985 -23.9848 341.949 87.9638 -1428.57 PRESSAVG: 3039100 762.069 6.27823 119.853 6.27823 247.101 23.7383 129.37 9.38132 -982.292 GPRESSAVG: 3039100 764.496 13.2174 121.082 0.40421 246.641 21.0942 130.022 4.06814 -976.41 ENERGY: 3039100 6454.3378 12180.3047 5052.8374 253.5518 -113431.1467 969.8878 1.8455 0.0000 35303.0940 -53215.2878 309.3038 -88518.3818 -53028.5666 309.1166 -12654.7599 -360.4921 455447.4847 8.9595 11.5758 SMD 3039200 -16.648 -3.64892 -24.6908 0 0 -112.281 PRESSURE: 3039200 -12325.8 25.6684 -13.3071 25.6684 -12223.1 254.271 -7.2381 239.608 -13720.7 GPRESSURE: 3039200 280.512 132.719 -41.0064 75.4723 -35.4722 96.6034 8.85765 236.173 -1482.03 PRESSAVG: 3039200 676.379 36.3483 135.304 36.3483 394.773 173.804 142.521 159.54 -1062.45 GPRESSAVG: 3039200 675.554 20.9403 139.839 41.7225 396.417 179.749 140.321 143.313 -1064.6 ENERGY: 3039200 6597.8207 12177.5517 5004.2279 231.1096 -113059.0287 985.2613 1.9370 0.0000 34883.3091 -53177.8113 305.6259 -88061.1205 -52996.9892 308.3412 -12756.5317 -412.3305 456470.6798 2.9016 2.4587 LDB: ============= START OF LOAD BALANCING ============== 40842.7 LDB: ============== END OF LOAD BALANCING =============== 40842.7 SMD 3039300 -17.2003 -4.13612 -24.6822 0 0 -115.613 PRESSURE: 3039300 -11495.5 -17.1759 94.0608 -17.1759 -11816.3 204.115 113.201 171.165 -13128.4 GPRESSURE: 3039300 1152.14 -69.8029 120.332 48.2998 600.853 50.2406 -20.069 193.684 -827.636 PRESSAVG: 3039300 717.311 -91.1435 140.072 -91.1435 336.922 161.976 148.044 141.858 -1109.47 GPRESSAVG: 3039300 718.594 -73.6658 143.063 -91.6536 340.29 155.34 148.181 152.635 -1114.8 ENERGY: 3039300 6476.4991 12212.5201 5026.8082 235.0858 -113498.3302 1167.8486 2.5629 0.0000 35110.4633 -53266.5422 307.6160 -88377.0055 -53087.8401 308.4128 -12146.7491 308.4527 454122.9032 -18.4108 -18.6384 LDB: ============= START OF LOAD BALANCING ============== 40845.1 LDB: TIME 40845.1 LOAD: AVG 1.50964 MAX 1.55003 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22971 LDB: TIME 40845.1 LOAD: AVG 1.50964 MAX 1.55003 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22971 LDB: ============== END OF LOAD BALANCING =============== 40845.1 SMD 3039400 -16.8938 -4.22934 -24.5617 0 0 -157.807 PRESSURE: 3039400 -12211.4 -330.709 91.9244 -330.709 -11897 -272.45 96.2468 -289.272 -13420.9 GPRESSURE: 3039400 441.034 -134.621 -38.6457 -143.523 436.875 -304.731 1.37668 -46.1533 -1154.28 PRESSAVG: 3039400 762.511 39.1345 134.887 39.1345 373.751 123.537 149.412 97.8177 -1117.59 GPRESSAVG: 3039400 754.295 41.2983 138.459 36.1461 371.46 135.11 144.404 89.945 -1115.67 ENERGY: 3039400 6442.3354 12270.7957 4955.7321 251.8318 -113539.7017 1135.9116 1.5834 0.0000 35100.3661 -53381.1456 307.5276 -88481.5118 -53193.0921 307.9955 -12509.7605 -92.1245 454504.9926 6.2254 3.3625 SMD 3039500 -16.2427 -4.85884 -24.7379 0 0 -96.9556 PRESSURE: 3039500 -11611.3 63.8009 430.16 63.8009 -11839.8 431.53 440.2 416.166 -13404.7 GPRESSURE: 3039500 744.483 9.98334 326.437 5.39473 229.269 211.114 232.584 172.954 -1472.04 PRESSAVG: 3039500 704.282 -5.61515 19.8321 -5.61515 460.443 63.5324 24.3908 46.4054 -1171.28 GPRESSAVG: 3039500 703.796 -22.6764 6.73258 1.6801 458.004 43.4649 39.6621 59.7282 -1174.81 ENERGY: 3039500 6487.7040 12269.2657 4963.3108 245.2656 -113027.1933 904.3182 2.4060 0.0000 34809.4345 -53345.4885 304.9786 -88154.9230 -53165.3912 307.8812 -12285.2777 -166.0960 455700.4775 -2.1841 -4.3367 SMD 3039600 -16.3761 -4.77258 -24.7231 0 0 -102.451 PRESSURE: 3039600 -11526.8 -51.1465 375.743 -51.1465 -11492.8 684.422 387.758 667.869 -12921 GPRESSURE: 3039600 882.362 -75.0146 301.344 55.008 867.409 518.474 234.279 303.562 -828.115 PRESSAVG: 3039600 684.803 -78.6394 143.113 -78.6394 514.597 104.197 152.31 88.3145 -1146.57 GPRESSAVG: 3039600 679.628 -58.0536 147.464 -83.4614 515.063 105.898 147.743 78.3541 -1144.17 ENERGY: 3039600 6424.3350 12101.4142 4922.8984 235.8664 -113611.8878 1304.0051 2.0239 0.0000 35378.2999 -53243.0447 309.9627 -88621.3447 -53054.6400 308.1143 -11980.1956 307.2184 454341.4045 17.6109 16.8417 SMD 3039700 -16.7574 -4.87165 -24.9777 0 0 -14.3409 PRESSURE: 3039700 -10764.2 145.158 230.01 145.158 -11527.4 336.605 238.643 313.651 -13011.8 GPRESSURE: 3039700 1330.19 127.412 61.1627 114.541 622.749 -15.9041 256.834 46.2777 -983.188 PRESSAVG: 3039700 773.646 101.109 211.538 101.109 354.185 63.566 220.865 44.7575 -1191.05 GPRESSAVG: 3039700 775.533 94.6724 211.878 105.905 359.529 68.9571 219.893 49.7882 -1195.34 ENERGY: 3039700 6417.6584 12151.6574 4969.9132 253.0732 -112988.4457 972.3397 2.6519 0.0000 35022.1192 -53199.0328 306.8420 -88221.1520 -53014.5096 308.6768 -11767.7942 323.2497 454883.6660 -21.0737 -20.0929 SMD 3039800 -16.7464 -5.02874 -24.4913 0 0 -183.668 PRESSURE: 3039800 -11180.4 -86.1467 307.799 -86.1467 -11835.7 509.301 325.901 480.705 -13803.7 GPRESSURE: 3039800 872.847 -158.01 343.156 -89.2886 477.781 222.78 228.421 261.707 -1456.65 PRESSAVG: 3039800 784.517 21.8481 163.218 21.8481 289.8 106.284 175.371 80.1865 -1078.05 GPRESSAVG: 3039800 783.494 11.643 168.411 18.0042 292.737 111.037 174.214 74.9237 -1061.64 ENERGY: 3039800 6463.2237 12098.8281 4930.9477 250.8598 -113416.5665 1153.7733 3.4228 0.0000 35293.9323 -53221.5788 309.2235 -88515.5111 -53033.1355 308.6247 -12273.2683 -35.3415 454816.7883 -1.2434 4.8634 SMD 3039900 -16.4855 -4.9488 -24.7044 0 0 -110.003 PRESSURE: 3039900 -11681.1 -223.024 467.355 -223.024 -12073.3 -64.2293 484.134 -95.9552 -13575.9 GPRESSURE: 3039900 276.006 -80.2159 310.766 -136.761 300.511 -109.203 264.574 -102.275 -1588.75 PRESSAVG: 3039900 1005.97 -36.6303 340.961 -36.6303 447.388 54.6665 358.505 24.1459 -1301.05 GPRESSAVG: 3039900 1004.9 -34.3408 339.583 -31.0922 450.206 54.7557 357.292 38.0262 -1306.13 ENERGY: 3039900 6463.6464 12210.9243 4974.2129 243.6494 -113359.1074 1001.1587 3.5933 0.0000 35223.8821 -53238.0403 308.6097 -88461.9225 -53051.3438 309.1117 -12443.4225 -337.4107 455730.8916 50.7689 49.6577 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3040000 -16.849 -5.00339 -24.8092 0 0 -73.9275 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3040000 -11290.4 124.492 543.322 124.492 -12077.4 -133.168 559.41 -153.503 -13494.2 GPRESSURE: 3040000 994.58 -55.1209 319.21 148.034 423.406 -107.171 296.808 -197.62 -1268.08 PRESSAVG: 3040000 705.341 -45.7831 191.071 -45.7831 445.372 81.3386 208.461 56.6121 -1186.3 GPRESSAVG: 3040000 713.952 -47.0675 182.987 -61.8646 441.217 85.7188 208.934 43.5424 -1189.7 TIMING: 3040000 CPU: 40853.5, 0.0229572/step Wall: 40853.5, 0.0229572/step, 26.9046 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040000 6535.7583 12051.8233 4896.9698 247.9714 -113326.3075 987.4373 2.5052 0.0000 35297.8555 -53305.9868 309.2579 -88603.8422 -53121.2277 308.7933 -12287.3214 49.9683 455677.5562 -11.8630 -11.5090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3040000 WRITING COORDINATES TO DCD FILE AT STEP 3040000 WRITING COORDINATES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART VELOCITIES SMD 3040100 -17.104 -4.53514 -24.6952 0 0 -113.884 PRESSURE: 3040100 -11803.5 -86.7695 333.425 -86.7695 -11851.3 -176.035 344.919 -196.415 -13599.3 GPRESSURE: 3040100 446.258 -117.684 192.532 70.436 472.227 -19.3306 294.131 0.73396 -1310.34 PRESSAVG: 3040100 750.984 24.1095 163.31 24.1095 567.071 98.7947 177.444 79.7637 -1128.66 GPRESSAVG: 3040100 746.209 31.4659 172.049 31.4809 559.473 92.146 165.53 77.1251 -1129.47 ENERGY: 3040100 6467.0713 12302.3364 4941.0803 234.5072 -113252.8209 1038.6610 2.4080 0.0000 35084.0603 -53182.6964 307.3847 -88266.7567 -52994.8655 308.1525 -12418.0332 -130.6169 455659.4844 63.1324 58.7383 SMD 3040200 -16.6624 -4.75503 -24.795 0 0 -79.5533 PRESSURE: 3040200 -11354 69.7306 4.24157 69.7306 -11949 -193.95 4.70834 -212.587 -12946.7 GPRESSURE: 3040200 926.072 94.1672 -47.9588 -56.3888 381.595 9.21828 56.391 113.077 -764.78 PRESSAVG: 3040200 704.123 -77.9616 41.892 -77.9616 414.154 124.266 46.0018 105.944 -1144.93 GPRESSAVG: 3040200 708.538 -68.0642 40.54 -77.5861 421.629 130.906 52.3459 105.17 -1148.46 ENERGY: 3040200 6393.6993 12204.1460 5016.1716 267.8798 -113250.3701 1025.9489 2.0670 0.0000 35175.8330 -53164.6243 308.1888 -88340.4573 -52984.8073 308.9758 -12083.2252 180.9624 454873.6269 -8.8834 -6.0982 SMD 3040300 -16.0868 -4.81352 -24.8039 0 0 -76.7936 PRESSURE: 3040300 -11177.7 -204.126 144.049 -204.126 -11288.9 -137.925 147.209 -159.68 -13022.8 GPRESSURE: 3040300 807.32 -83.1925 -12.0117 -293.048 693.013 100.537 96.4584 -280.353 -907.45 PRESSAVG: 3040300 745.785 -37.7128 29.3251 -37.7128 451.182 -25.0809 29.7739 -45.9872 -1154.06 GPRESSAVG: 3040300 741.776 -58.5329 27.3856 -42.7863 445.818 -26.6735 37.8323 -44.447 -1146.79 ENERGY: 3040300 6368.1920 12190.6187 4975.5262 230.7560 -113316.7115 1130.5487 2.7177 0.0000 35282.4916 -53135.8606 309.1232 -88418.3522 -52950.5028 308.4211 -11829.8102 197.6276 454821.6930 14.3027 13.6004 SMD 3040400 -16.483 -4.82764 -24.7781 0 0 -86.1132 PRESSURE: 3040400 -11310.9 -145.653 638.311 -145.653 -12214.8 -257.914 653.181 -288.524 -13661.8 GPRESSURE: 3040400 754.464 -86.6455 266.528 27.5834 0.80649 -93.0685 266.929 -206.11 -1640.75 PRESSAVG: 3040400 776.2 -111.154 -11.7109 -111.154 480.3 58.3425 -5.45239 34.299 -1218.8 GPRESSAVG: 3040400 783.661 -95.2379 -7.45613 -102.937 476.257 58.8943 -16.8405 40.7753 -1217.65 ENERGY: 3040400 6453.3374 12257.5296 5014.6622 245.4089 -113202.2972 884.2753 3.3294 0.0000 35241.2654 -53102.4890 308.7620 -88343.7545 -52913.2527 308.9102 -12395.8522 -295.1600 455009.9376 12.5650 14.0877 SMD 3040500 -16.2953 -4.91986 -24.8136 0 0 -74.1369 PRESSURE: 3040500 -11145.3 -512.472 -82.3576 -512.472 -11209.1 -116.142 -76.2495 -144.293 -12545.8 GPRESSURE: 3040500 1333.11 -335.655 -173.171 -400.688 880.231 -32.3034 -190.688 -85.6792 -180.222 PRESSAVG: 3040500 667.9 -61.3738 -75.3079 -61.3738 446.636 87.7223 -66.0478 56.9837 -1040.81 GPRESSAVG: 3040500 665.008 -72.9079 -73.1167 -57.8143 451.729 85.5745 -61.6356 60.3272 -1039.51 ENERGY: 3040500 6392.0348 12233.0737 5014.1858 264.1827 -113558.9629 1290.5524 2.1396 0.0000 35242.1549 -53120.6390 308.7698 -88362.7939 -52935.5434 309.1286 -11633.4034 677.7051 453578.0095 24.5739 25.7428 SMD 3040600 -16.5816 -4.93505 -24.5139 0 0 -178.593 PRESSURE: 3040600 -12219.5 -137.959 -141.449 -137.959 -12115.2 -58.1369 -127.776 -81.2252 -13278.9 GPRESSURE: 3040600 393.331 0.895499 -28.8995 -20.5818 258.135 -102.312 -6.51116 -48.8707 -1062.59 PRESSAVG: 3040600 609.425 -97.1022 -17.647 -97.1022 532.786 88.2833 -7.12777 64.4977 -1099.77 GPRESSAVG: 3040600 622.322 -95.8057 -16.4596 -110.55 519.824 81.2961 -10.6494 66.2743 -1098.8 ENERGY: 3040600 6374.4951 12173.3444 4988.2126 251.7717 -113310.2988 1001.2501 2.1165 0.0000 35414.1631 -53104.9453 310.2769 -88519.1084 -52913.7001 309.1099 -12537.8707 -137.0400 455276.4913 14.1454 14.4482 SMD 3040700 -16.9492 -5.30893 -24.4933 0 0 -186.093 PRESSURE: 3040700 -11280 -257.215 -367.221 -257.215 -11477.6 -42.2123 -351.181 -53.7474 -13127 GPRESSURE: 3040700 1039.14 -178.016 -218.147 -7.92851 536.02 -53.0313 85.7495 45.2427 -914.769 PRESSAVG: 3040700 702.674 -113.17 -81.1651 -113.17 395.713 -40.2689 -66.9254 -58.5899 -1013.78 GPRESSAVG: 3040700 689.499 -111.134 -79.8715 -113.008 398.803 -36.4781 -61.8468 -61.6898 -1016.54 ENERGY: 3040700 6459.1116 12289.9349 5018.8931 243.0215 -113658.7162 1333.4902 2.7018 0.0000 35264.3065 -53047.2565 308.9639 -88311.5630 -52860.6199 309.0210 -11961.5513 220.1296 456289.6031 28.2015 23.9193 SMD 3040800 -16.7042 -5.12823 -24.7809 0 0 -86.5488 PRESSURE: 3040800 -11122.8 140.9 -234.928 140.9 -11391.5 75.1418 -220.034 65.3611 -13196.2 GPRESSURE: 3040800 1230.89 -66.4374 126.314 -67.8929 626.238 195.148 150.598 84.7154 -770.373 PRESSAVG: 3040800 686.016 -65.6313 -67.6171 -65.6313 363.521 23.915 -51.3497 12.4322 -1048.83 GPRESSAVG: 3040800 682.463 -69.9936 -73.4552 -57.8698 368.523 17.0674 -50.792 8.31797 -1052.88 ENERGY: 3040800 6406.1247 12273.3357 4955.9220 254.4539 -113663.9645 1282.2569 1.6141 0.0000 35433.7484 -53056.5088 310.4485 -88490.2572 -52869.6665 309.7100 -11903.4959 362.2511 455162.2029 0.2350 -0.6315 SMD 3040900 -16.3886 -5.0412 -25.0046 0 0 -9.15551 PRESSURE: 3040900 -12299.3 87.5778 -427.554 87.5778 -11887.6 0.954717 -410.034 -8.82787 -13778.7 GPRESSURE: 3040900 -9.47607 -127.341 -288.434 -39.1193 61.4271 -8.19163 -220.017 148.91 -1499.41 PRESSAVG: 3040900 784.24 -6.68653 -9.43903 -6.68653 462.222 23.5087 5.71707 16.1911 -1147.31 GPRESSAVG: 3040900 780.328 -16.9678 -4.43013 -8.57069 463.713 39.0677 -1.58744 10.7406 -1147.98 ENERGY: 3040900 6382.9235 12271.2021 5012.1651 257.3373 -113193.0166 1072.1339 2.5350 0.0000 35068.9687 -53125.7510 307.2525 -88194.7197 -52939.5268 309.2696 -12655.1777 -482.4875 456483.9309 33.0502 32.0194 SMD 3041000 -16.453 -5.25513 -25.0897 0 -0 20.0551 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3041000 -10957.9 220.203 -316.62 220.203 -11762.8 94.456 -300.331 78.1049 -12887.9 GPRESSURE: 3041000 925.544 313.424 -259.851 99.006 298.552 -92.7625 16.9072 46.2571 -975.923 PRESSAVG: 3041000 631.916 23.566 -85.5814 23.566 372.03 -28.0661 -68.0642 -42.1019 -966.538 GPRESSAVG: 3041000 632.361 37.3568 -85.2574 27.6455 371.764 -27.4125 -72.2948 -42.7099 -959.687 TIMING: 3041000 CPU: 40876.4, 0.0228937/step Wall: 40876.4, 0.0228937/step, 26.8238 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3041000 6415.1126 12266.4338 4984.6736 262.6871 -113292.8477 978.0290 3.5859 0.0000 35188.4737 -53193.8518 308.2995 -88382.3255 -53009.4371 309.3190 -11869.5156 82.7243 455127.3103 12.4694 14.8127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3041000 WRITING COORDINATES TO DCD FILE AT STEP 3041000 WRITING COORDINATES TO RESTART FILE AT STEP 3041000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3041000 FINISHED WRITING RESTART VELOCITIES SMD 3041100 -16.1876 -4.8493 -24.9673 0 0 -22.8159 PRESSURE: 3041100 -11377.8 -53.3582 88.7031 -53.3582 -11637.1 228.777 111.955 212.441 -13028.4 GPRESSURE: 3041100 884.468 -22.4379 188.393 -118.993 398.477 -8.70085 89.864 94.1527 -996.302 PRESSAVG: 3041100 639.669 33.0597 -69.5055 33.0597 391.053 -0.0672562 -49.0493 -14.3954 -1119.43 GPRESSAVG: 3041100 652.031 38.1995 -80.6866 29.5263 393.433 -6.05361 -42.5912 -11.691 -1125.14 ENERGY: 3041100 6304.5109 12291.2688 5038.8034 257.1056 -113324.0397 1169.0419 4.9379 0.0000 35145.3747 -53112.9965 307.9219 -88258.3711 -52920.6596 308.1688 -12014.4529 95.5478 454504.4733 -29.5709 -26.5574 SMD 3041200 -16.9492 -4.50437 -24.9126 0 0 -42.1669 PRESSURE: 3041200 -11848.8 -232.896 193.991 -232.896 -12081.6 -80.0638 206.977 -92.8636 -13262.4 GPRESSURE: 3041200 431.132 -93.8287 22.6615 -116.486 257.926 -81.5253 91.3707 -148.452 -1296.9 PRESSAVG: 3041200 561.655 -168.853 -20.271 -168.853 420.777 14.3614 -3.27973 0.0685707 -1041.07 GPRESSAVG: 3041200 563.91 -164.819 -19.4735 -173.633 424.723 9.63136 -12.5714 12.9835 -1040.9 ENERGY: 3041200 6473.4014 12281.7130 4990.9520 260.8385 -113281.6893 1030.5647 2.9073 0.0000 35183.3960 -53057.9164 308.2550 -88241.3124 -52874.2194 309.0940 -12397.6106 -202.6148 454425.8179 -19.5445 -17.4216 SMD 3041300 -17.1011 -4.31794 -24.5812 0 0 -157.659 PRESSURE: 3041300 -12239.9 20.1269 575.775 20.1269 -12693.2 78.6217 591.097 55.1201 -13132.3 GPRESSURE: 3041300 137.309 317.904 250.822 133.398 -185.542 -96.9338 104.716 -26.7712 -1210.48 PRESSAVG: 3041300 718.515 -56.3231 44.7492 -56.3231 419.066 -3.74001 58.5904 -22.943 -1041.87 GPRESSAVG: 3041300 718.713 -67.5009 42.3987 -50.9801 411.64 -2.68058 66.3784 -31.6448 -1036.7 ENERGY: 3041300 6453.4474 12241.4023 4992.2571 237.9055 -113442.4391 1074.3681 3.2040 0.0000 35320.4494 -53119.4052 309.4558 -88439.8546 -52927.2018 309.2875 -12688.4402 -419.5699 453739.9214 31.9038 31.2180 SMD 3041400 -16.9953 -4.24073 -24.5298 0 0 -175.844 PRESSURE: 3041400 -11211.7 -246.208 366.575 -246.208 -12238.7 -119.97 384.287 -144.961 -12834.2 GPRESSURE: 3041400 936.075 31.9259 109.559 -118.442 135.94 -59.3776 208.4 35.5262 -906.431 PRESSAVG: 3041400 632.423 -17.3553 223.166 -17.3553 248.207 -22.9359 239.198 -45.4129 -1037.77 GPRESSAVG: 3041400 627.131 0.0860385 226.789 -11.9255 246.16 -17.8155 235.562 -52.9105 -1040.19 ENERGY: 3041400 6345.4835 12327.7857 5030.5347 244.9435 -113325.9995 1164.0467 2.8420 0.0000 35184.3513 -53026.0121 308.2634 -88210.3634 -52835.0278 309.5856 -12094.8415 55.1944 454260.2757 -52.3792 -55.6316 SMD 3041500 -16.7345 -4.68822 -24.6351 0 0 -139.634 PRESSURE: 3041500 -11518 -223.992 229.143 -223.992 -12005.7 -25.1207 241.612 -51.8386 -12687.5 GPRESSURE: 3041500 921.423 -253.584 -18.6358 -244.643 306.845 46.1718 215.912 55.6717 -605.231 PRESSAVG: 3041500 671.369 -99.1571 91.4655 -99.1571 305.974 63.0247 110.117 37.0387 -923.421 GPRESSAVG: 3041500 666.354 -113.968 86.6365 -109.62 311.068 58.4177 109.838 55.349 -927.054 ENERGY: 3041500 6377.0445 12198.7781 4952.0714 250.5833 -113312.7063 1152.4051 2.7414 0.0000 35481.7769 -52897.3055 310.8693 -88379.0824 -52711.3346 308.9800 -12070.3977 207.6789 454057.9024 17.9738 16.7893 SMD 3041600 -16.5613 -3.96421 -24.5229 0 0 -178.937 PRESSURE: 3041600 -11782.5 -90.95 199.166 -90.95 -12496 95.9337 209.18 71.9163 -13605.4 GPRESSURE: 3041600 335.925 -3.26497 48.5748 -38.5389 46.527 234.257 0.257194 98.9802 -1260.85 PRESSAVG: 3041600 671.384 10.2677 -4.32444 10.2677 338.754 49.0048 6.38472 22.3945 -997.033 GPRESSAVG: 3041600 669.341 6.55351 -5.13524 19.6323 338.926 41.8159 9.52379 11.7751 -999.741 ENERGY: 3041600 6326.9080 12230.2496 5017.0448 259.6497 -113149.1732 979.1747 1.9532 0.0000 35393.7420 -52940.4509 310.0980 -88334.1930 -52744.2605 310.0179 -12627.9718 -292.7985 455128.3986 4.3680 2.8423 SMD 3041700 -16.9257 -4.32534 -24.8158 0 0 -77.5365 PRESSURE: 3041700 -10789.3 -27.0413 204.022 -27.0413 -11236.4 -100.87 205.353 -116.567 -13165.3 GPRESSURE: 3041700 1328.27 122.081 124.961 44.1654 915.648 -9.5543 214.57 -277.76 -565.035 PRESSAVG: 3041700 670.141 16.7519 33.3044 16.7519 335.541 -49.1612 37.255 -69.4174 -1065.47 GPRESSAVG: 3041700 673.556 26.8602 30.4938 9.65651 340.478 -38.2592 39.3721 -71.0044 -1058.41 ENERGY: 3041700 6408.1105 12247.2670 4993.2847 271.0943 -113618.4125 1430.8250 1.0786 0.0000 35271.5384 -52995.2140 309.0273 -88266.7524 -52806.6448 309.5397 -11730.3355 559.6287 454478.5942 -19.9304 -14.7913 SMD 3041800 -17.38 -4.3106 -24.7827 0 0 -89.3818 PRESSURE: 3041800 -11497.7 182.824 169.558 182.824 -11544.9 -343.776 179.898 -367.986 -13426.2 GPRESSURE: 3041800 555.712 40.2577 120.484 163.824 419.788 -260.687 136.932 -336.144 -1288.53 PRESSAVG: 3041800 560.202 62.834 -14.3333 62.834 427.501 -50.5921 0.231638 -78.4202 -1060.91 GPRESSAVG: 3041800 563.185 63.6217 -8.1664 64.4026 421.987 -59.8404 -7.0254 -73.9221 -1057.45 ENERGY: 3041800 6422.8976 12185.8277 5054.9861 248.8940 -113355.2200 1314.2679 1.6355 0.0000 35183.7405 -52942.9708 308.2581 -88126.7113 -52756.6496 309.0619 -12156.2635 -104.3426 455234.3729 -24.4032 -24.0932 SMD 3041900 -17.207 -4.48036 -25.1747 0 -0 46.4536 PRESSURE: 3041900 -11926.7 49.0913 108.345 49.0913 -12208.4 -384.1 109.156 -400.622 -13075 GPRESSURE: 3041900 269.443 -54.41 71.6491 -115.182 107.187 -190.06 265.648 -320.234 -1302.56 PRESSAVG: 3041900 621.43 13.4288 100.909 13.4288 366.275 -64.909 101.548 -81.3394 -1093.22 GPRESSAVG: 3041900 626.376 10.065 101.857 12.851 371.127 -54.1814 107.614 -83.4814 -1100.93 ENERGY: 3041900 6349.6777 12285.7242 4999.7302 257.3077 -112874.9566 899.4647 1.5030 0.0000 35146.1782 -52935.3709 307.9290 -88081.5490 -52747.0074 309.0036 -12403.3668 -308.6446 455705.5826 -35.1719 -34.4768 SMD 3042000 -17.1821 -4.08875 -25.19 0 -0 51.3998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3042000 -11726.4 252.993 282.609 252.993 -11899.6 138.046 285.27 116.05 -13002.2 GPRESSURE: 3042000 632.808 227.861 72.0926 -0.552811 542.612 303.805 92.1956 27.7295 -1026.8 PRESSAVG: 3042000 507.903 -9.87919 3.64509 -9.87919 462.624 10.2884 4.23346 -5.12736 -996.619 GPRESSAVG: 3042000 503.441 -20.3081 1.10841 -3.84022 459.143 6.54747 0.540829 -3.93677 -996.546 TIMING: 3042000 CPU: 40899.3, 0.0228993/step Wall: 40899.3, 0.0228993/step, 26.824 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3042000 6375.6461 12370.7926 4957.8105 250.4908 -113628.3415 1236.0897 1.3003 0.0000 35383.3739 -53052.8375 310.0071 -88436.2114 -52857.8573 309.1482 -12209.4002 49.5401 454864.2248 -8.6972 -11.3207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3042000 WRITING COORDINATES TO DCD FILE AT STEP 3042000 WRITING COORDINATES TO RESTART FILE AT STEP 3042000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3042000 FINISHED WRITING RESTART VELOCITIES SMD 3042100 -17.1276 -4.20396 -25.3314 0 -0 100.199 PRESSURE: 3042100 -11422.8 204.829 -158.859 204.829 -12513.1 518.446 -159.319 501.631 -13190.5 GPRESSURE: 3042100 927.648 -66.8075 106.758 165.662 55.06 360.707 -74.8461 275.417 -996.111 PRESSAVG: 3042100 680.345 122.438 7.6071 122.438 331.57 51.3233 23.1407 18.33 -1035.98 GPRESSAVG: 3042100 679.17 124.312 7.13717 115.134 325.674 52.1579 29.8698 17.2268 -1032.81 ENERGY: 3042100 6431.5723 12313.7903 4995.7285 242.5862 -113328.6088 1179.1530 1.1084 0.0000 35098.9966 -53065.6735 307.5156 -88164.6701 -52881.5701 308.3260 -12375.4891 -4.4677 455491.1446 -8.0219 -9.3224 SMD 3042200 -16.9286 -4.12748 -25.1569 0 -0 39.2366 PRESSURE: 3042200 -11208.5 163.367 -43.6395 163.367 -11661.7 174.545 -38.1284 160.329 -12820.2 GPRESSURE: 3042200 1116.49 -9.37951 89.6181 83.8823 472.079 25.5275 202.053 39.2434 -547.043 PRESSAVG: 3042200 657.116 -16.5251 -60.1346 -16.5251 381.86 24.1987 -56.2227 8.95938 -1010.43 GPRESSAVG: 3042200 652.28 -11.3681 -49.8457 -11.0946 384.825 18.5318 -54.5266 15.683 -1010.82 ENERGY: 3042200 6488.2253 12314.4969 4965.9391 258.4362 -113696.6714 1322.7470 1.5381 0.0000 35346.9306 -52998.3583 309.6878 -88345.2889 -52814.5057 308.9409 -11896.8009 347.1765 455516.3886 9.5137 8.7617 SMD 3042300 -16.6645 -4.60022 -25.1635 0 -0 41.1523 PRESSURE: 3042300 -11556.7 -193.484 68.6563 -193.484 -11674.2 265.106 71.7087 252.855 -13256.3 GPRESSURE: 3042300 707.256 -76.928 110.598 -94.8307 463.633 129.733 127.025 259.218 -973.772 PRESSAVG: 3042300 723.953 -24.0543 11.9962 -24.0543 370.41 26.1362 16.8467 10.6489 -1039.96 GPRESSAVG: 3042300 719.657 -28.7457 -11.9226 -26.2011 370.539 25.8191 26.2314 12.2178 -1038.36 ENERGY: 3042300 6480.2134 12348.4818 4917.4214 230.8491 -113540.1504 1272.7815 1.5082 0.0000 35290.2704 -52998.6246 309.1914 -88288.8950 -52805.1469 309.7008 -12162.4092 65.7056 454921.7640 18.1357 17.2774 SMD 3042400 -16.6916 -5.09834 -24.8244 0 0 -76.996 PRESSURE: 3042400 -11879.9 260.36 -30.1876 260.36 -11777.1 -401.683 -18.5034 -411.475 -13616.8 GPRESSURE: 3042400 351.797 79.3094 72.7056 4.42408 385.751 -265.168 139.246 -214.675 -1530.58 PRESSAVG: 3042400 588.465 35.7856 51.7681 35.7856 443.03 37.7127 60.5473 29.8618 -1175.23 GPRESSAVG: 3042400 601.856 34.3938 63.7875 38.797 446.091 55.6578 45.6478 22.4231 -1178.61 ENERGY: 3042400 6524.3807 12297.7867 4946.3556 257.3187 -113143.1308 934.9187 0.8918 0.0000 35197.0645 -52984.4142 308.3748 -88181.4787 -52795.4795 309.6690 -12424.6165 -264.3433 455649.8554 -47.9113 -43.5555 SMD 3042500 -16.594 -4.75777 -25.036 0 0 -3.82723 PRESSURE: 3042500 -11493.1 384.63 275.746 384.63 -11858.7 53.9201 278.524 36.6319 -13501.6 GPRESSURE: 3042500 581.825 185.332 194.44 85.0257 240.582 120.654 188.384 84.3525 -1508.93 PRESSAVG: 3042500 652.27 32.403 69.3671 32.403 513.606 34.2086 77.4155 19.0867 -1130.36 GPRESSAVG: 3042500 642.637 33.0516 68.6499 30.9977 524.67 26.157 87.517 23.7724 -1132.39 ENERGY: 3042500 6447.1882 12294.7869 4971.9985 258.5281 -113423.7573 1174.4702 1.0998 0.0000 35321.1989 -52954.4867 309.4624 -88275.6857 -52770.4734 309.5712 -12284.4630 -228.8409 455237.4196 11.8390 11.6380 SMD 3042600 -16.5852 -4.36656 -25.0495 0 -0 0.504689 PRESSURE: 3042600 -12203.7 57.6572 25.8098 57.6572 -11925.9 -278.396 37.36 -293.438 -13717.9 GPRESSURE: 3042600 396.957 43.3275 -120.547 -126.08 150.073 -133.858 -19.8037 -222.262 -1505.86 PRESSAVG: 3042600 555.61 -51.1422 29.6823 -51.1422 547.157 31.1091 38.0531 14.2999 -1116.49 GPRESSAVG: 3042600 560.282 -36.3165 32.2418 -47.8371 533.673 20.7384 30.5932 11.451 -1113.1 ENERGY: 3042600 6461.2588 12348.4078 4924.9044 266.7368 -113216.8082 871.6656 1.7023 0.0000 35346.8448 -52995.2877 309.6871 -88342.1325 -52806.5107 310.5070 -12615.8411 -319.6096 455794.5821 -4.5744 -6.3809 SMD 3042700 -16.567 -4.30458 -24.9429 0 0 -36.8604 PRESSURE: 3042700 -12279.5 324.146 98.6517 324.146 -11493 -34.138 115.413 -43.0869 -13283.9 GPRESSURE: 3042700 562.879 216.997 -64.7108 108.802 572.695 243.689 -55.5326 101.58 -987.69 PRESSAVG: 3042700 598.52 2.29355 64.7277 2.29355 500.996 -53.314 76.8276 -62.3029 -1083.2 GPRESSAVG: 3042700 598.454 -5.20567 63.1087 -4.30853 501.531 -38.3477 75.0913 -59.1987 -1080 ENERGY: 3042700 6406.5469 12266.0065 4998.7623 246.5659 -113294.9458 1155.7126 1.4966 0.0000 35257.0079 -52962.8471 308.9000 -88219.8550 -52776.6960 309.8287 -12352.0992 49.2947 455531.3546 5.4401 6.6625 SMD 3042800 -16.4467 -4.31446 -24.8229 0 0 -78.8934 PRESSURE: 3042800 -11682.9 123.741 308.969 123.741 -11378.8 -329.206 321.32 -340.869 -12916.2 GPRESSURE: 3042800 637.147 74.1289 173.855 -8.24054 893.981 -134.572 184.411 -128.883 -673.048 PRESSAVG: 3042800 715.68 -24.1496 97.4779 -24.1496 441.136 2.34466 110.491 -12.3996 -1095.96 GPRESSAVG: 3042800 708.398 -20.9184 111.992 -24.8996 438.91 -7.06693 108.712 -12.5752 -1108.7 ENERGY: 3042800 6303.4633 12355.8785 5004.2489 246.3535 -113314.6398 1099.7631 1.1684 0.0000 35247.1246 -53056.6396 308.8134 -88303.7642 -52868.9368 309.6497 -11992.6377 286.0268 455779.5318 20.2853 12.8701 SMD 3042900 -16.6094 -4.78414 -24.9405 0 0 -38.4041 PRESSURE: 3042900 -11779 13.8696 40.2216 13.8696 -12552.5 486.479 45.3061 473.374 -13058.1 GPRESSURE: 3042900 151.817 277.652 101.942 74.445 -118.002 225.124 -74.3301 366.07 -777.277 PRESSAVG: 3042900 578.864 16.75 42.064 16.75 340.451 33.335 49.7261 21.0405 -1043.21 GPRESSAVG: 3042900 581.764 9.93216 38.9992 17.9586 346.116 31.5321 59.5232 13.9162 -1043.17 ENERGY: 3042900 6462.6812 12242.7710 5022.4615 252.3951 -113384.9062 1061.8705 0.9415 0.0000 35200.6791 -53141.1062 308.4065 -88341.7853 -52957.0983 309.0613 -12463.2227 -247.8208 455336.6940 -41.2982 -38.4302 SMD 3043000 -16.644 -4.85609 -25.1083 0 -0 19.5481 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3043000 -11314.1 -7.67147 27.5932 -7.67147 -11558 -455.145 24.8536 -468.791 -13235.6 GPRESSURE: 3043000 597.282 5.33905 84.0874 -77.0283 346.643 53.9584 62.1699 -320.882 -1032.24 PRESSAVG: 3043000 525.538 -115.624 107.403 -115.624 502.374 -59.1077 107.265 -70.8241 -1078.3 GPRESSAVG: 3043000 528.212 -117.249 107.015 -110.076 508.588 -51.1822 95.9352 -66.748 -1076.62 TIMING: 3043000 CPU: 40922.2, 0.0229535/step Wall: 40922.2, 0.0229535/step, 26.8811 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3043000 6430.4352 12175.4439 4977.8266 249.5251 -113347.0512 1211.1439 1.4598 0.0000 35233.5037 -53067.7129 308.6940 -88301.2166 -52884.0761 309.2142 -12035.9070 -29.4395 455581.0938 -16.7946 -13.2720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3043000 WRITING COORDINATES TO DCD FILE AT STEP 3043000 WRITING COORDINATES TO RESTART FILE AT STEP 3043000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3043000 FINISHED WRITING RESTART VELOCITIES SMD 3043100 -16.5601 -4.61735 -24.9395 0 0 -39.4142 PRESSURE: 3043100 -11380.7 45.369 153.68 45.369 -11268.8 -45.8585 152.559 -68.2622 -12547.1 GPRESSURE: 3043100 625.729 51.1385 174.893 102.829 604.591 118.777 35.9217 -19.1136 -652.771 PRESSAVG: 3043100 624.466 46.4891 97.4198 46.4891 437.261 -100.986 97.4608 -118.151 -1021.21 GPRESSAVG: 3043100 619.553 45.1021 85.3135 38.8451 431.962 -103.072 92.5556 -127.088 -1009.02 ENERGY: 3043100 6418.8404 12355.9827 4959.0417 244.5804 -113315.9597 1144.1020 2.3005 0.0000 35201.7410 -52989.3710 308.4158 -88191.1120 -52805.2112 309.1871 -11732.2078 192.5166 455582.0652 13.5066 14.1641 SMD 3043200 -16.4336 -4.75137 -25.067 0 -0 4.52368 PRESSURE: 3043200 -12124.5 -17.593 297.243 -17.593 -12024.7 -16.4602 300.096 -41.0398 -13175.6 GPRESSURE: 3043200 120.097 91.7251 98.2835 20.8585 300.182 -82.7345 -0.00722499 47.0275 -1257.09 PRESSAVG: 3043200 437.182 70.8949 152.369 70.8949 452.017 50.8387 153.71 25.3841 -986.917 GPRESSAVG: 3043200 446.917 82.2039 150.937 76.6611 460.1 56.4114 164.628 24.7349 -992.914 ENERGY: 3043200 6456.3669 12130.6773 4888.4709 240.4417 -112774.0809 756.0198 2.3696 0.0000 35227.9228 -53071.8119 308.6451 -88299.7347 -52890.0693 309.4885 -12441.5722 -278.9362 456294.4916 -32.5725 -28.6319 LDB: ============= START OF LOAD BALANCING ============== 40934.4 LDB: ============== END OF LOAD BALANCING =============== 40934.4 SMD 3043300 -16.6106 -4.7446 -25.2422 0 -0 65.0164 PRESSURE: 3043300 -11863.9 116.546 18.4736 116.546 -11980.7 -188.577 17.6793 -210.788 -13049.6 GPRESSURE: 3043300 571.737 72.7215 -39.942 115.612 415.578 -104.598 -88.9325 -2.88728 -774.937 PRESSAVG: 3043300 518.255 175.957 -11.363 175.957 585.313 -147.418 -10.6686 -170.343 -1015.12 GPRESSAVG: 3043300 514.218 174.091 -12.4043 166.936 581.3 -159.827 -10.8783 -157.078 -1011.4 ENERGY: 3043300 6355.7756 12387.5657 4968.9299 262.7971 -113279.8615 1132.5711 1.8931 0.0000 35105.3108 -53065.0182 307.5709 -88170.3289 -52877.1025 308.7733 -12298.0824 70.7928 455082.1731 29.4821 28.0381 LDB: ============= START OF LOAD BALANCING ============== 40936.7 LDB: TIME 40936.7 LOAD: AVG 1.50334 MAX 1.53607 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22203 LDB: TIME 40936.7 LOAD: AVG 1.50334 MAX 1.53607 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22203 LDB: ============== END OF LOAD BALANCING =============== 40936.7 SMD 3043400 -17.3257 -4.63875 -25.2378 0 -0 63.1441 PRESSURE: 3043400 -12069.3 -16.4231 127.779 -16.4231 -12183.4 -119.45 129.812 -148.976 -13544.8 GPRESSURE: 3043400 578.174 -55.8652 23.1994 45.3148 383.844 42.4605 114.896 -34.7468 -1013.85 PRESSAVG: 3043400 561.224 59.9282 19.0814 59.9282 458.914 -41.5655 20.6293 -66.2583 -990.372 GPRESSAVG: 3043400 553.782 54.4906 32.2802 64.9674 449.35 -35.2502 27.9772 -69.0365 -992.849 ENERGY: 3043400 6453.5049 12358.5091 4908.5673 238.1126 -113396.4909 1087.8119 2.8934 0.0000 35278.8720 -53068.2197 309.0915 -88347.0917 -52884.3264 309.1287 -12599.1884 -17.2777 455282.0007 9.9221 3.4276 SMD 3043500 -17.4722 -4.64457 -25.4092 0 -0 122.35 PRESSURE: 3043500 -11348.6 191.976 -249.53 191.976 -11759.2 -304 -240.996 -320.079 -13541.5 GPRESSURE: 3043500 615.06 196.501 -46.8627 89.2455 752.966 -332.496 -251.797 74.9799 -1114.67 PRESSAVG: 3043500 575.615 46.2433 70.241 46.2433 547.922 -101.181 79.9234 -122.655 -1105.89 GPRESSAVG: 3043500 575.772 36.7818 70.8599 46.7482 543.881 -98.2988 82.5498 -130.332 -1099.93 ENERGY: 3043500 6493.8892 12245.4501 4978.5604 275.3953 -113592.6879 1409.4100 3.7970 0.0000 35119.0086 -53067.1773 307.6909 -88186.1859 -52880.4944 308.9875 -12216.4652 84.4514 456204.2305 5.8824 6.5750 SMD 3043600 -17.2042 -5.14149 -25.3478 0 -0 100.682 PRESSURE: 3043600 -12585.5 319.015 210.412 319.015 -12016 -89.9105 212.273 -103.882 -13310.4 GPRESSURE: 3043600 -299.424 405.72 208.928 276.73 265.758 -60.9272 134.712 70.139 -1538.07 PRESSAVG: 3043600 452.307 41.1739 89.2977 41.1739 594.87 -106.091 93.1636 -120.588 -974.708 GPRESSAVG: 3043600 452.316 51.1578 77.3512 31.9461 596.614 -106.522 81.5963 -112.706 -985.07 ENERGY: 3043600 6424.3169 12256.2655 4973.5701 271.6265 -113205.4742 1000.5883 1.4982 0.0000 35226.6983 -53050.9106 308.6344 -88277.6089 -52860.8232 309.1778 -12637.3216 -523.9111 456606.6086 24.1561 21.2871 SMD 3043700 -16.5722 -5.25174 -25.4446 0 -0 133.956 PRESSURE: 3043700 -11242.7 -101.56 -25.2936 -101.56 -11256.2 83.6145 -18.1019 76.959 -12554.8 GPRESSURE: 3043700 852.813 155.316 7.4578 71.0355 1002.75 45.3556 -83.8591 -147.663 -747.123 PRESSAVG: 3043700 549.094 24.4503 20.6648 24.4503 536.159 16.5743 23.8677 8.45418 -1115.29 GPRESSAVG: 3043700 558.911 19.9057 26.4905 36.1014 534.736 12.5292 25.997 1.92353 -1119.05 ENERGY: 3043700 6306.8395 12199.0234 4993.0303 249.4999 -113507.1681 1417.6386 0.8988 0.0000 35202.9328 -53137.3048 308.4262 -88340.2376 -52950.1077 308.6208 -11684.5768 369.4815 454952.1839 -10.0112 -8.4675 SMD 3043800 -16.1334 -4.87664 -25.1655 0 -0 36.6576 PRESSURE: 3043800 -11654.2 -364.591 446.363 -364.591 -11369.5 -0.292027 464.903 -4.46586 -12741.4 GPRESSURE: 3043800 732.972 31.8628 368.077 4.58996 624.492 151.488 238.61 85.6431 -842.936 PRESSAVG: 3043800 537.501 -44.2664 163.451 -44.2664 479.308 -71.8079 175.896 -76.9385 -1050.9 GPRESSAVG: 3043800 542.772 -36.1156 162.383 -49.2574 479.169 -68.6048 173.387 -65.8102 -1041.62 ENERGY: 3043800 6321.8534 12221.5149 4909.1155 259.2731 -113451.0702 1325.2242 2.2576 0.0000 35342.0465 -53069.7851 309.6450 -88411.8316 -52881.8546 309.0778 -11921.6999 171.5095 454129.0764 -11.3642 -6.5608 SMD 3043900 -16.6529 -5.18888 -24.8867 0 0 -60.5399 PRESSURE: 3043900 -12242.1 -282.727 780.969 -282.727 -11417.6 11.1712 802.874 9.08383 -12964.2 GPRESSURE: 3043900 380.261 -61.2999 373.697 74.167 547.428 37.9817 449.404 -77.1511 -1219.63 PRESSAVG: 3043900 550.719 -119.412 94.6932 -119.412 559.596 -56.0264 117.72 -57.5515 -1119.07 GPRESSAVG: 3043900 546.173 -119.561 91.4198 -121.553 569.302 -60.1998 115.158 -64.7535 -1124.49 ENERGY: 3043900 6389.3119 12183.5785 5000.5657 261.8975 -113266.6056 1107.2129 2.0533 0.0000 35293.4267 -53028.5592 309.2191 -88321.9859 -52840.4529 308.4337 -12207.9785 -97.3148 455271.5535 -2.9179 -3.0049 SMD 3044000 -16.5856 -5.19129 -25.1488 0 -0 30.1502 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3044000 -11703.5 -375.002 476.652 -375.002 -11887.9 -26.9305 499.055 -35.2969 -13461.9 GPRESSURE: 3044000 667.453 -225.228 213.442 43.6783 183.796 -70.3099 326.713 -37.2608 -1043.42 PRESSAVG: 3044000 613.257 -69.7452 128.657 -69.7452 535.902 -0.1526 149.214 -7.791 -1184.15 GPRESSAVG: 3044000 611.601 -70.1728 137.393 -56.0869 532.212 3.84321 148.339 -2.50395 -1176.93 TIMING: 3044000 CPU: 40945.1, 0.0229101/step Wall: 40945.1, 0.0229101/step, 26.824 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3044000 6382.5452 12298.6903 4957.3332 241.4361 -113514.8650 1187.8666 2.6827 0.0000 35374.5270 -53069.7839 309.9296 -88444.3109 -52882.6862 309.3415 -12351.1082 -64.0559 455289.5345 -11.6643 -11.0382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3044000 WRITING COORDINATES TO DCD FILE AT STEP 3044000 WRITING COORDINATES TO RESTART FILE AT STEP 3044000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3044000 FINISHED WRITING RESTART VELOCITIES SMD 3044100 -16.4104 -5.23111 -25.3161 0 -0 87.9326 PRESSURE: 3044100 -11497 76.0082 370.724 76.0082 -11614.6 132.463 392.012 130.698 -12929.2 GPRESSURE: 3044100 1070.29 67.5546 281.84 27.68 589.293 154.699 168.719 153.44 -482.796 PRESSAVG: 3044100 513.307 -97.6798 121.255 -97.6798 512.107 -27.3015 142.244 -31.8895 -1096.61 GPRESSAVG: 3044100 519.149 -102.257 111.746 -105.125 510.67 -29.7991 145.955 -31.053 -1098.06 ENERGY: 3044100 6370.8854 12252.8266 4963.4759 239.9927 -113647.4632 1457.9666 2.0564 0.0000 35244.0347 -53116.2250 308.7863 -88360.2597 -52927.7706 309.6174 -12013.5831 392.2615 454419.4583 -23.7315 -22.7464 SMD 3044200 -16.6991 -4.56287 -25.4824 0 -0 145.343 PRESSURE: 3044200 -12065 183.113 92.1586 183.113 -11803.3 -297.265 103.027 -293.955 -13129.5 GPRESSURE: 3044200 426.8 255.269 -139.453 184.813 431.807 -89.6328 -5.54298 -110.502 -825.271 PRESSAVG: 3044200 559.954 23.8537 134.21 23.8537 516.461 -4.55984 150.929 -8.71139 -989.13 GPRESSAVG: 3044200 548.75 27.1961 129.004 27.9413 516.91 1.34916 142.251 -5.80782 -993.285 ENERGY: 3044200 6366.2735 12289.1350 4974.4719 244.5409 -113290.4876 1158.4690 0.9135 0.0000 35122.8799 -53133.8039 307.7248 -88256.6838 -52946.6977 309.4159 -12332.5977 11.1118 455510.7959 29.0949 24.1252 SMD 3044300 -16.7165 -4.99029 -25.5034 0 -0 152.284 PRESSURE: 3044300 -11950.4 -129.629 535.421 -129.629 -11535.1 -70.3292 543.165 -72.1026 -13488.8 GPRESSURE: 3044300 454.288 -187.169 417.165 -133.421 615.971 45.096 376.802 102.836 -1024.06 PRESSAVG: 3044300 456.829 -112.045 207.832 -112.045 547.06 12.5327 216.987 14.3248 -1026.47 GPRESSAVG: 3044300 451.779 -111.527 219.774 -115.313 544.478 3.09379 218.799 9.00141 -1021.09 ENERGY: 3044300 6382.0014 12324.5495 4927.9168 235.6878 -113615.9412 1360.9783 1.5003 0.0000 35272.4078 -53110.8992 309.0349 -88383.3070 -52924.5898 309.2125 -12324.7812 15.4012 455181.3328 -7.5272 -8.2775 SMD 3044400 -16.5814 -4.85782 -25.4635 0 -0 138.073 PRESSURE: 3044400 -11745.9 -437.189 532.773 -437.189 -12287.6 19.0628 537.483 14.7426 -13504.8 GPRESSURE: 3044400 468.861 -348.083 235.614 -176.749 140.889 55.0334 273.769 -116.393 -1187.03 PRESSAVG: 3044400 691.388 -131.519 197.247 -131.519 429.049 46.5633 204.26 44.5959 -1053.27 GPRESSAVG: 3044400 691.164 -135.71 196.452 -130.254 436.125 48.5418 203.719 42.1769 -1061.23 ENERGY: 3044400 6371.6581 12199.2072 5017.2067 248.1337 -113572.8154 1200.0738 0.8146 0.0000 35360.1590 -53175.5622 309.8037 -88535.7211 -52986.5062 309.4029 -12512.7409 -192.4264 455800.5406 22.3882 22.0212 SMD 3044500 -16.3017 -4.97431 -25.231 0 -0 56.9752 PRESSURE: 3044500 -11830 300.925 617.166 300.925 -12109.9 -262.928 621.014 -270.666 -13543.6 GPRESSURE: 3044500 594.316 368.06 278.565 189.784 3.05124 -118.86 513.438 -168.709 -1108.14 PRESSAVG: 3044500 746.854 -96.5003 185.619 -96.5003 425.63 16.6027 189.647 11.0899 -1197.85 GPRESSAVG: 3044500 757.256 -98.9075 183.398 -94.3998 431.338 12.1406 197.106 9.91832 -1197.6 ENERGY: 3044500 6341.1783 12261.1801 4970.9691 251.8160 -113738.5596 1500.2633 0.7364 0.0000 35307.0293 -53105.3871 309.3382 -88412.4164 -52912.0299 309.5501 -12494.5043 -170.2564 454789.8561 -8.4565 -3.0018 SMD 3044600 -16.5416 -5.50458 -24.9511 0 0 -40.6272 PRESSURE: 3044600 -11553 -185.506 188.24 -185.506 -11276.2 -57.6257 195.797 -65.8577 -13271 GPRESSURE: 3044600 696.803 -48.6002 320.888 0.75078 761.051 110.195 120.04 10.2481 -940.226 PRESSAVG: 3044600 617.077 -63.6664 233.47 -63.6664 378.25 -0.00415179 238.905 -10.9269 -1168.53 GPRESSAVG: 3044600 616.305 -56.9333 231.555 -60.5179 366.137 1.02479 244.021 -12.5784 -1168.12 ENERGY: 3044600 6409.6265 12263.0154 5013.6150 231.9580 -113524.3825 1324.2079 0.8573 0.0000 35223.3384 -53057.7639 308.6050 -88281.1023 -52880.1831 308.9238 -12033.4043 172.5427 455025.5778 -57.7354 -61.8914 SMD 3044700 -16.2698 -5.09858 -25.1008 0 -0 11.0509 PRESSURE: 3044700 -11375 -163.366 530.839 -163.366 -11397.5 156.01 536.231 144.367 -12571.5 GPRESSURE: 3044700 989.553 -63.0964 328.938 -54.4864 806.695 112.678 527.006 194.152 -490.161 PRESSAVG: 3044700 642.228 -47.2383 231.226 -47.2383 367.942 54.8772 241.901 45.702 -1027.24 GPRESSAVG: 3044700 638.931 -42.6868 238.544 -48.9848 371.59 61.7387 238.513 45.9757 -1021.51 ENERGY: 3044700 6333.4890 12233.7338 5023.9871 269.5799 -113732.1954 1566.3144 1.6419 0.0000 35132.3526 -53171.0965 307.8078 -88303.4492 -52989.3662 308.9819 -11781.3065 435.3624 454848.7562 -5.6915 -3.6639 SMD 3044800 -16.352 -4.43673 -24.9779 0 0 -32.0088 PRESSURE: 3044800 -11879.2 53.0646 452.465 53.0646 -12376.3 -14.577 461.608 -34.9828 -12786.3 GPRESSURE: 3044800 506.929 41.2679 161.798 111.96 164.371 -42.6118 226.935 97.3156 -928.667 PRESSAVG: 3044800 657.339 -3.98488 221.165 -3.98488 413.991 -90.6162 227.291 -107.38 -1047.95 GPRESSAVG: 3044800 662.347 -11.6826 211.319 -17.6653 412.07 -85.9829 230.601 -111.692 -1052.51 ENERGY: 3044800 6418.6262 12378.9373 5023.2445 239.9473 -113592.5263 1293.5337 2.3554 0.0000 35083.1268 -53152.7551 307.3765 -88235.8819 -52969.7078 308.6830 -12347.2629 -85.7891 455245.8175 7.7949 7.3039 SMD 3044900 -16.4914 -4.75934 -25.1268 0 -0 19.3787 PRESSURE: 3044900 -11962.7 -229.736 -92.4269 -229.736 -12340.8 -191.687 -84.2396 -207.096 -13228.6 GPRESSURE: 3044900 598.558 -176.829 112.878 -112.304 232.008 -76.7541 49.5357 -12.6282 -1235.83 PRESSAVG: 3044900 625.226 -47.8408 210.629 -47.8408 378.798 19.2263 220.875 0.235993 -1042.13 GPRESSAVG: 3044900 617.554 -47.8192 212.415 -46.3464 385.362 8.73598 216.543 19.5044 -1041.47 ENERGY: 3044900 6470.9319 12293.5386 4988.2642 242.2391 -113712.3223 1189.6681 1.1156 0.0000 35367.7218 -53158.8429 309.8700 -88526.5647 -52975.9980 309.5811 -12510.6917 -135.0875 455684.6004 -12.7027 -12.8528 SMD 3045000 -16.6498 -5.48991 -24.7749 0 0 -103.202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3045000 -11658.4 -305.048 131.39 -305.048 -11778.5 114.975 140.638 105.196 -13242.8 GPRESSURE: 3045000 925.434 -237.783 223.023 -8.34637 417.109 31.629 296.345 10.0265 -911.381 PRESSAVG: 3045000 592.545 -77.5127 107.143 -77.5127 428.797 75.779 117.45 62.8541 -949.212 GPRESSAVG: 3045000 598.447 -77.4965 106.101 -76.2905 419.68 74.9666 115.721 45.9079 -943.257 TIMING: 3045000 CPU: 40968, 0.0228873/step Wall: 40968, 0.0228873/step, 26.7909 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3045000 6418.6763 12190.2204 4956.0589 247.2488 -113776.4629 1477.2491 1.4489 0.0000 35319.0600 -53166.5004 309.4436 -88485.5604 -52979.3103 309.7660 -12226.5679 143.7208 455161.6243 24.0433 24.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3045000 WRITING COORDINATES TO DCD FILE AT STEP 3045000 WRITING COORDINATES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART VELOCITIES SMD 3045100 -16.4598 -5.52935 -24.7892 0 0 -98.5861 PRESSURE: 3045100 -11306.6 -130.35 135.857 -130.35 -11130.9 41.7802 155.237 30.9113 -13206.1 GPRESSURE: 3045100 688.217 36.8489 34.4118 -81.666 616.382 -61.331 221.629 -46.9468 -1110.32 PRESSAVG: 3045100 644.941 -114.462 35.3656 -114.462 452.548 114.486 51.6273 103.428 -1087.05 GPRESSAVG: 3045100 637.31 -120.849 36.1041 -116.221 458.353 118.867 58.62 102.857 -1091.37 ENERGY: 3045100 6296.4701 12343.6132 4960.5013 243.8546 -113500.6544 1232.1143 2.1132 0.0000 35190.5278 -53231.4599 308.3175 -88421.9877 -53043.7668 309.3532 -11881.2107 64.7612 456000.6113 3.4793 1.4305 SMD 3045200 -16.0519 -4.64407 -24.9493 0 0 -43.3172 PRESSURE: 3045200 -11047 -333.884 410.155 -333.884 -11574.3 -219.007 426.748 -224.402 -12992 GPRESSURE: 3045200 1079.76 -137.371 106.107 -301.588 556.822 -116.972 200.469 -77.4998 -790.09 PRESSAVG: 3045200 638.274 -88.6026 44.8014 -88.6026 482.227 -35.974 63.5131 -45.1172 -1084.15 GPRESSAVG: 3045200 637.781 -84.8397 44.6876 -84.1248 487.319 -33.6062 57.2963 -35.0253 -1086.38 ENERGY: 3045200 6369.4251 12328.0205 4937.7365 234.8028 -113598.7423 1282.7597 1.4912 0.0000 35265.8601 -53178.6464 308.9775 -88444.5065 -52987.4023 308.7782 -11871.0643 282.1634 455233.5096 12.1173 12.9079 SMD 3045300 -16.2792 -4.18669 -25.0369 0 0 -13.2418 PRESSURE: 3045300 -11205.3 -394.669 192.314 -394.669 -11885.6 253.56 204.617 251.329 -13079.2 GPRESSURE: 3045300 974.998 -199.361 203.779 -377.955 577.755 44.9695 128.359 22.6056 -812.183 PRESSAVG: 3045300 670.796 -117.95 52.8691 -117.95 430.584 108.812 69.4348 106.497 -1102.96 GPRESSAVG: 3045300 679.556 -112.689 52.0631 -115.364 422.345 99.1562 70.804 99.2385 -1099.65 ENERGY: 3045300 6406.1229 12162.4199 4960.9221 231.9619 -113652.6673 1301.9340 2.7045 0.0000 35430.5525 -53156.0495 310.4205 -88586.6020 -52974.8344 308.8789 -12056.6675 246.8568 454468.9514 -0.5273 0.7515 SMD 3045400 -16.662 -3.7704 -24.5598 0 0 -179.322 PRESSURE: 3045400 -11475.8 -98.9094 -68.0704 -98.9094 -11807.3 88.5443 -50.5255 84.9858 -13426.6 GPRESSURE: 3045400 415.801 33.5965 -42.6154 -95.9252 76.9894 172.118 182.163 97.6111 -1508.21 PRESSAVG: 3045400 705.007 -90.8764 52.2493 -90.8764 418.15 -30.0572 67.8813 -31.8267 -1047.66 GPRESSAVG: 3045400 701.436 -86.3455 55.0416 -100.289 421.817 -24.659 73.9651 -20.1441 -1060.04 ENERGY: 3045400 6275.6530 12197.3187 4910.6006 255.9036 -113147.2952 1090.0567 3.0530 0.0000 35343.0607 -53071.6489 309.6539 -88414.7097 -52881.9443 309.6883 -12236.5649 -338.4730 455799.2076 25.1661 21.0708 SMD 3045500 -16.9485 -3.85205 -24.723 0 0 -122.989 PRESSURE: 3045500 -11092.7 23.6435 73.3436 23.6435 -11922.1 -18.6068 85.5178 -26.5409 -13667.4 GPRESSURE: 3045500 816.578 -103.37 157.918 124.807 144.331 2.44739 191.981 -10.1446 -1559.3 PRESSAVG: 3045500 609.457 -42.503 55.0727 -42.503 446.189 82.2918 82.5173 66.9945 -1020.99 GPRESSAVG: 3045500 609.221 -52.7763 49.0877 -24.8563 442.707 86.0387 88.0733 54.3243 -1013.1 ENERGY: 3045500 6458.8181 12233.5862 5045.5407 242.5246 -113335.8050 1175.1001 2.5432 0.0000 35078.7091 -53098.9829 307.3378 -88177.6920 -52915.4489 309.7815 -12227.4069 -199.4637 455322.7474 11.5507 12.9431 SMD 3045600 -16.1355 -4.39739 -24.6165 0 0 -160.312 PRESSURE: 3045600 -11464.4 -308.206 -174.059 -308.206 -12008.5 51.5344 -158.542 39.4988 -13202.5 GPRESSURE: 3045600 646.343 -147.68 -74.6842 -69.5903 274.774 -142.505 -74.5219 56.4578 -880.68 PRESSAVG: 3045600 747.575 -101.511 -52.8438 -101.511 386.456 49.8372 -39.2578 35.4456 -1100.89 GPRESSAVG: 3045600 743.215 -91.0569 -46.2857 -109.749 396.403 46.6305 -59.3807 44.9109 -1098.61 ENERGY: 3045600 6349.0462 12287.2080 5067.8134 252.1578 -113457.1612 1260.7872 2.5153 0.0000 35192.5562 -53045.0770 308.3353 -88237.6333 -52855.7227 308.7709 -12225.1143 13.4788 454871.3358 11.0460 13.6709 SMD 3045700 -16.0844 -4.68091 -24.836 0 0 -84.419 PRESSURE: 3045700 -10623.5 -168.737 -61.6459 -168.737 -11620.3 398.96 -47.762 387.301 -13018.2 GPRESSURE: 3045700 1490.29 -238.946 67.4853 -209.791 738.75 194.42 -60.6956 219.682 -366.012 PRESSAVG: 3045700 803.455 -48.0572 7.36446 -48.0572 269.257 130.157 22.4983 117.267 -1091.3 GPRESSAVG: 3045700 804.214 -64.247 6.3513 -40.8318 270.445 135.829 24.0161 106.603 -1088.91 ENERGY: 3045700 6394.5868 12170.3473 4996.5686 240.5256 -113851.4871 1616.6516 3.3330 0.0000 35407.4232 -53022.0509 310.2178 -88429.4741 -52834.9408 308.9061 -11754.0045 621.0084 453779.8976 -6.1946 -4.7500 SMD 3045800 -16.4112 -4.33766 -25.2313 0 -0 52.5744 PRESSURE: 3045800 -11626.2 -169.066 113.592 -169.066 -12104.9 -253.554 119.997 -264.815 -14020.9 GPRESSURE: 3045800 534.911 -257.888 134.79 -62.7568 267.702 -264.983 67.8767 -43.5277 -1394.95 PRESSAVG: 3045800 865.161 -11.4345 16.0164 -11.4345 273.587 26.9301 26.0572 18.8513 -1158.8 GPRESSAVG: 3045800 870.225 3.41132 25.7571 -10.4209 270.473 25.6267 27.5826 29.9074 -1158.17 ENERGY: 3045800 6469.0163 12209.4663 5033.5335 250.0959 -113710.0742 1343.0150 1.4452 0.0000 35359.1861 -53044.3160 309.7952 -88403.5021 -52860.5112 309.9088 -12583.9770 -197.4457 453785.4383 -6.6826 -5.8243 SMD 3045900 -16.2746 -4.18258 -25.2749 0 -0 67.368 PRESSURE: 3045900 -11535.3 -306.332 288.036 -306.332 -12119.2 171.312 292.669 151.702 -13707 GPRESSURE: 3045900 623.893 -146.955 22.7555 -23.5663 89.5488 215.101 19.9883 36.1227 -1426.85 PRESSAVG: 3045900 788.074 18.5368 -19.3126 18.5368 408.9 41.671 -11.1363 26.4466 -1079.08 GPRESSAVG: 3045900 785.329 16.6407 -32.1693 15.6703 411.447 44.4375 -16.8854 34.5773 -1090.23 ENERGY: 3045900 6480.2907 12278.9877 5002.8461 242.5860 -113448.8591 1135.5211 1.2757 0.0000 35201.2917 -53106.0602 308.4118 -88307.3519 -52926.0781 309.9015 -12453.8307 -237.8018 455634.0981 39.2985 35.5157 SMD 3046000 -16.0203 -4.08091 -24.8938 0 0 -65.3917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3046000 -11706.2 110.475 339.211 110.475 -11398.4 104.696 355.057 99.0282 -13494.3 GPRESSURE: 3046000 772.087 108.539 198.127 88.6095 793.591 82.2753 239.558 -13.0315 -947.715 PRESSAVG: 3046000 857.589 56.282 82.8664 56.282 420.065 -42.2561 93.9768 -53.5151 -1265.51 GPRESSAVG: 3046000 863.265 54.8931 86.6644 53.697 416.618 -45.5365 108.506 -64.2744 -1260.62 TIMING: 3046000 CPU: 40990.9, 0.022875/step Wall: 40990.9, 0.022875/step, 26.7701 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3046000 6437.5471 12340.9793 5061.2035 241.3204 -113472.1129 1136.9005 0.9332 0.0000 35203.6326 -53049.5961 308.4323 -88253.2288 -52867.4311 309.0967 -12199.6495 205.9876 454384.5663 4.0491 6.4209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3046000 WRITING COORDINATES TO DCD FILE AT STEP 3046000 WRITING COORDINATES TO RESTART FILE AT STEP 3046000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3046000 FINISHED WRITING RESTART VELOCITIES SMD 3046100 -15.8833 -4.16343 -24.5872 0 0 -172.255 PRESSURE: 3046100 -11052 -17.5875 -29.1425 -17.5875 -11704.1 10.0764 -13.2575 12.0123 -13604.2 GPRESSURE: 3046100 1202.95 128.746 -98.9413 -35.5553 522.679 94.9209 -40.7361 128.831 -1095.92 PRESSAVG: 3046100 793.077 80.2256 0.954857 80.2256 387.242 84.2825 16.8244 85.5067 -1270.37 GPRESSAVG: 3046100 789.742 82.1053 -1.68625 69.3008 388.23 88.0998 18.1372 86.7 -1268.3 ENERGY: 3046100 6375.9116 12259.9936 4972.6349 252.9426 -113605.8117 1283.3155 1.6173 0.0000 35371.4688 -53087.9274 309.9028 -88459.3962 -52897.8982 309.3441 -12120.1110 209.9020 454293.6442 -30.0153 -30.1078 SMD 3046200 -15.6672 -4.26752 -25.1247 0 -0 14.122 PRESSURE: 3046200 -11405 122.477 -110.039 122.477 -12267.1 -79.4776 -100.386 -77.9219 -13641.4 GPRESSURE: 3046200 646.092 197.881 -103.281 286.74 -57.4688 78.6982 -120.361 136.291 -1474.82 PRESSAVG: 3046200 866.512 47.5847 -2.80055 47.5847 352.5 -3.45839 10.8099 -2.01037 -1162.77 GPRESSAVG: 3046200 862.27 33.5589 4.55559 53.9443 349.032 -2.0876 11.4575 -3.26508 -1165.68 ENERGY: 3046200 6445.4256 12302.4644 5052.5890 245.6649 -113092.1653 1034.2453 1.7349 0.0000 35011.2886 -52998.7526 306.7471 -88010.0412 -52810.6038 308.6746 -12437.8445 -295.4000 454598.5650 18.7471 15.2075 SMD 3046300 -16.0135 -4.008 -24.9088 0 0 -61.2018 PRESSURE: 3046300 -11846.9 226.759 298.306 226.759 -12234.8 -232.621 318.667 -252.15 -13577 GPRESSURE: 3046300 348.946 316.887 282.747 266.224 -31.6152 -34.6809 197.831 -99.1696 -1640.86 PRESSAVG: 3046300 880.201 111.087 50.0969 111.087 345.034 101.739 62.4794 89.9624 -1167.09 GPRESSAVG: 3046300 878.628 124.58 43.3685 107.964 347.932 99.6412 58.6682 88.1576 -1161.82 ENERGY: 3046300 6436.6255 12190.2605 5059.3943 254.9432 -113285.7480 1053.2520 3.4139 0.0000 35298.0485 -52989.8102 309.2595 -88287.8587 -52802.4270 309.4899 -12552.8760 -441.1780 455540.0120 19.3808 21.5789 SMD 3046400 -16.0378 -4.10563 -24.941 0 0 -50.3838 PRESSURE: 3046400 -10753 -94.9334 726.947 -94.9334 -11237.1 -227.088 747.959 -256.28 -13119.6 GPRESSURE: 3046400 1548.26 -109.241 447.612 103.764 841.819 -92.8167 487.455 -107.834 -820.548 PRESSAVG: 3046400 715.983 44.76 172.046 44.76 197.514 -6.06676 194.253 -30.228 -1035.22 GPRESSAVG: 3046400 722.244 44.0224 169.086 58.7114 203.629 -1.83885 189.23 -31.7898 -1036.96 ENERGY: 3046400 6364.5839 12275.0899 5017.6309 253.9600 -113287.5486 1324.8919 3.4775 0.0000 35053.2437 -52994.6707 307.1147 -88047.9145 -52808.2750 309.2162 -11703.2006 523.1765 454693.9451 -40.5748 -37.0281 SMD 3046500 -15.9195 -4.40418 -25.0316 0 0 -19.253 PRESSURE: 3046500 -11464.6 12.9114 323.96 12.9114 -11540.4 -64.9474 340.504 -82.7423 -13075 GPRESSURE: 3046500 831.853 -217.43 65.8893 -52.7346 806.828 54.8234 206.643 103.201 -723.175 PRESSAVG: 3046500 865.432 -52.558 119.774 -52.558 378.596 -98.4757 139.271 -118.273 -1225.25 GPRESSAVG: 3046500 867.216 -53.6933 124.863 -63.6792 361.422 -96.7559 139.527 -111.037 -1220.41 ENERGY: 3046500 6427.0780 12222.2645 4988.0629 232.0103 -113293.8616 1074.4189 2.9614 0.0000 35303.9397 -53043.1259 309.3112 -88347.0656 -52863.9570 308.6543 -12026.6584 305.1688 454999.7797 6.2583 2.7427 SMD 3046600 -16.6573 -4.73831 -24.8523 0 0 -81.8914 PRESSURE: 3046600 -11501.2 -330.467 -60.8213 -330.467 -11957.3 131.81 -37.6914 125.811 -13450.3 GPRESSURE: 3046600 608.851 -163.034 -30.1582 -207.761 185.625 172.313 -107.067 71.9626 -1237 PRESSAVG: 3046600 915.325 50.5067 156.236 50.5067 387.587 -76.1508 176.281 -89.9884 -1179.11 GPRESSAVG: 3046600 904.958 38.6995 158.634 51.0152 393.308 -80.8716 175.504 -101.963 -1181.28 ENERGY: 3046600 6377.0326 12364.1035 4954.2276 241.0718 -113247.2197 1051.4878 4.0678 0.0000 35146.6158 -53108.6130 307.9328 -88255.2288 -52922.3258 309.3097 -12302.9405 -147.5084 455307.3510 41.2680 38.9955 SMD 3046700 -17.1428 -5.19423 -24.822 0 0 -92.7475 PRESSURE: 3046700 -11309.4 -120.217 330.485 -120.217 -11677.8 78.8134 349.877 76.4506 -12737.8 GPRESSURE: 3046700 866.374 -80.0164 36.0078 62.9174 442.923 36.4306 222.785 89.4816 -690.048 PRESSAVG: 3046700 838.819 -19.1885 123.417 -19.1885 308.45 -84.9785 143.556 -89.0861 -1205.43 GPRESSAVG: 3046700 842.724 -5.51105 124.385 -21.5812 306.974 -90.878 140.657 -72.1952 -1212.1 ENERGY: 3046700 6320.1862 12200.7130 5003.2796 250.3186 -113658.1565 1389.9485 2.3874 0.0000 35276.9548 -53214.3685 309.0747 -88491.3232 -53025.6967 308.6514 -11908.3262 206.4164 454894.8144 -19.3869 -20.7992 SMD 3046800 -17.0917 -4.6519 -25.0186 0 0 -24.803 PRESSURE: 3046800 -11115.2 -237.929 173.206 -237.929 -11249.7 -132.548 190.328 -131.31 -13510.9 GPRESSURE: 3046800 902.801 -128.593 242.203 -284.144 494.087 -99.9275 236.514 -134.652 -1239.09 PRESSAVG: 3046800 799.149 -106.546 29.0384 -106.546 388.698 -115.427 46.8617 -118.956 -1176.92 GPRESSAVG: 3046800 807.581 -107.508 25.1495 -103.569 388.612 -111.616 58.1078 -124.184 -1177.45 ENERGY: 3046800 6328.7862 12346.8860 4998.0683 248.6889 -113086.7507 1118.3563 2.7120 0.0000 34878.1268 -53165.1263 305.5805 -88043.2531 -52981.8676 308.0131 -11958.6119 52.5979 455685.9834 3.6426 6.2472 SMD 3046900 -16.1757 -4.51212 -24.9193 0 0 -59.6519 PRESSURE: 3046900 -10788.3 -331.084 93.8094 -331.084 -11364.8 -92.0652 105.083 -98.8728 -13396 GPRESSURE: 3046900 1159.9 -158.378 92.2168 -325.386 724.18 153.904 136.08 126.952 -1236.33 PRESSAVG: 3046900 805.806 -61.3164 146.92 -61.3164 321.991 -35.5397 164.377 -38.3111 -1131.51 GPRESSAVG: 3046900 801.854 -65.8192 139.393 -49.1238 337.778 -35.9128 159.938 -40.9091 -1128.47 ENERGY: 3046900 6255.1612 12350.3668 4988.6726 252.5898 -113412.8226 1284.0466 2.0894 0.0000 35140.5638 -53139.3324 307.8798 -88279.8963 -52953.7798 307.8061 -11849.7020 215.9136 453873.3064 -1.2378 3.7203 SMD 3047000 -16.2422 -4.38973 -24.7564 0 0 -116.592 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3047000 -10847 90.0507 416.896 90.0507 -12077.2 -424.675 438.151 -427.018 -13093.4 GPRESSURE: 3047000 1071.93 13.7611 218.14 223.75 398.463 -191.124 197.483 -321.271 -1101.14 PRESSAVG: 3047000 868.083 31.094 195.508 31.094 390.096 -86.8077 213.397 -90.8115 -1253.52 GPRESSAVG: 3047000 869.271 39.5491 206.081 17.8897 389.153 -90.4396 216.233 -81.0873 -1251.27 TIMING: 3047000 CPU: 41013.9, 0.0230015/step Wall: 41013.9, 0.0230015/step, 26.9118 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3047000 6337.1743 12242.7241 5032.6144 247.5238 -113654.5313 1434.8235 2.2957 0.0000 35201.2205 -53156.1551 308.4112 -88357.3756 -52969.1570 308.6172 -12005.8794 123.0858 454367.4400 1.5537 2.3837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3047000 WRITING COORDINATES TO DCD FILE AT STEP 3047000 WRITING COORDINATES TO RESTART FILE AT STEP 3047000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3047000 FINISHED WRITING RESTART VELOCITIES SMD 3047100 -16.7426 -4.19752 -24.9831 0 0 -38.1898 PRESSURE: 3047100 -11476.1 167.103 155.438 167.103 -12154 17.9487 171.307 24.0378 -13434.9 GPRESSURE: 3047100 902.591 10.3915 122.809 245.728 763.202 2.12339 141.846 18.6598 -1081.81 PRESSAVG: 3047100 787.191 57.3779 59.8034 57.3779 401.396 -90.9504 78.6308 -89.1771 -1218.69 GPRESSAVG: 3047100 786.605 38.7063 57.8099 61.443 406 -93.2469 81.2769 -103.482 -1218.01 ENERGY: 3047100 6404.5934 12151.9346 5000.1800 235.7693 -113665.3092 1487.5957 1.8963 0.0000 35254.2242 -53129.1157 308.8756 -88383.3399 -52939.9317 309.6267 -12354.9886 194.6627 454303.1749 -10.0343 -8.4684 SMD 3047200 -17.3535 -4.39951 -24.622 0 0 -163.984 PRESSURE: 3047200 -11920.4 114.53 125.372 114.53 -12048.5 341.767 140.771 336.711 -13808.8 GPRESSURE: 3047200 482.804 -109.605 -46.088 120.875 118.235 270.766 91.3417 -8.7371 -1585 PRESSAVG: 3047200 863.984 -49.5363 257.804 -49.5363 373.495 -16.7685 272.397 -16.4252 -1245.38 GPRESSAVG: 3047200 868.956 -43.884 254.13 -59.5409 358.942 -18.3412 263.349 -19.6613 -1253.48 ENERGY: 3047200 6381.0019 12192.8913 5018.4907 250.1468 -113201.4263 1012.2772 1.3139 0.0000 35253.6281 -53091.6763 308.8704 -88345.3044 -52898.8624 308.7703 -12592.5965 -327.9861 455707.4612 -2.6335 -8.5286 LDB: ============= START OF LOAD BALANCING ============== 41026.1 LDB: ============== END OF LOAD BALANCING =============== 41026.1 SMD 3047300 -17.103 -4.45915 -24.8069 0 0 -100.099 PRESSURE: 3047300 -11353.6 61.9294 -100.264 61.9294 -11551.9 -73.3788 -92.9657 -82.8242 -13935.9 GPRESSURE: 3047300 663.331 -33.2086 82.3396 -39.8652 443.407 -229.906 95.206 -323.58 -1921.64 PRESSAVG: 3047300 737.397 -82.4167 104.534 -82.4167 434.504 51.288 116.103 46.7627 -1200.47 GPRESSAVG: 3047300 730.659 -69.6003 98.7112 -76.9175 422.613 47.5402 122.644 50.3102 -1194.08 ENERGY: 3047300 6448.3583 12253.2919 5006.2452 242.6063 -113210.1414 1108.4431 0.5623 0.0000 35108.3106 -53042.3238 307.5972 -88150.6344 -52862.9690 308.6009 -12280.4664 -271.6322 455558.4499 -9.5221 -13.6013 LDB: ============= START OF LOAD BALANCING ============== 41028.5 LDB: TIME 41028.5 LOAD: AVG 1.50812 MAX 1.5445 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22614 LDB: TIME 41028.5 LOAD: AVG 1.50812 MAX 1.5445 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22614 LDB: ============== END OF LOAD BALANCING =============== 41028.5 SMD 3047400 -16.5817 -3.84199 -25.0011 0 0 -32.961 PRESSURE: 3047400 -11211.1 -90.7155 290.122 -90.7155 -11925.9 -36.4261 303.983 -47.444 -12981.4 GPRESSURE: 3047400 884.993 -138.762 271.334 -56.7336 279.055 -168.875 445.67 -205.633 -982.434 PRESSAVG: 3047400 821.777 -64.9018 165.645 -64.9018 398.892 14.7347 176.44 0.960366 -1369.97 GPRESSAVG: 3047400 821.609 -77.0012 168.47 -56.2375 417.348 27.668 178.924 2.31432 -1367.79 ENERGY: 3047400 6354.9189 12213.7428 5051.8118 237.6302 -113109.0101 1132.8112 1.7566 0.0000 35021.0149 -53095.3239 306.8324 -88116.3388 -52913.0864 308.7338 -12039.4841 60.5380 455101.9018 -49.7656 -42.9441 SMD 3047500 -16.4381 -3.02521 -25.5353 0 -0 152.277 PRESSURE: 3047500 -11531.7 -140.278 236.26 -140.278 -11588.9 -170.027 262.326 -203.384 -13071.4 GPRESSURE: 3047500 709.752 -12.3123 113.553 -0.195104 163.647 -103.704 158.208 -312.989 -1045.3 PRESSAVG: 3047500 798.632 -38.0425 201.503 -38.0425 425.068 17.6804 214.114 -0.00607941 -1161.23 GPRESSAVG: 3047500 801.986 -41.2025 205.774 -42.1763 432.089 13.6625 220.895 -1.83418 -1169.52 ENERGY: 3047500 6441.0936 12178.0234 5001.4047 254.8682 -113205.6892 980.7964 1.6155 0.0000 35205.6594 -53142.2279 308.4501 -88347.8873 -52961.5454 309.2456 -12064.0280 -57.3005 454365.5975 20.8246 21.5177 SMD 3047600 -16.2111 -3.45683 -25.511 0 -0 143.49 PRESSURE: 3047600 -11766.1 -293.73 314.778 -293.73 -12244.7 -7.91789 324.359 -36.9229 -13280.1 GPRESSURE: 3047600 827.815 -82.7425 66.7625 162.511 -87.0981 -121.985 138.187 -166.767 -1283.41 PRESSAVG: 3047600 899.277 -149.945 124.734 -149.945 370.26 2.52991 139.075 -23.9533 -1281.97 GPRESSAVG: 3047600 900.057 -142.923 124.182 -155.896 357.586 8.48344 141.147 -20.4756 -1278.49 ENERGY: 3047600 6371.3598 12246.2931 4992.0009 264.3728 -113333.8838 1181.7182 3.9355 0.0000 35150.9903 -53123.2132 307.9711 -88274.2035 -52935.8925 309.5551 -12430.3035 -180.8976 455698.3147 -4.1439 -6.9508 SMD 3047700 -16.1169 -3.60422 -25.1015 0 -0 0.863442 PRESSURE: 3047700 -11510.6 140.166 458.67 140.166 -11772.2 85.8212 463.57 62.9361 -13015.7 GPRESSURE: 3047700 989.225 55.6842 286.908 171.821 498.692 -83.1436 316.815 -28.6283 -833.285 PRESSAVG: 3047700 854.52 -140.679 220.871 -140.679 320.142 -13.6172 228.847 -38.7001 -1180.98 GPRESSAVG: 3047700 856.72 -136.956 222.804 -137.677 321.503 -19.4149 215.919 -35.1421 -1175.55 ENERGY: 3047700 6335.9659 12138.6827 4956.1500 259.6280 -113206.0442 1378.3969 3.9091 0.0000 35054.5525 -53078.7591 307.1262 -88133.3116 -52888.5334 308.8205 -12099.4831 218.2107 455514.1556 -2.1061 0.8912 SMD 3047800 -16.0718 -4.0489 -25.06 0 0 -13.8786 PRESSURE: 3047800 -11165.1 -397.178 254.116 -397.178 -11688.9 137.641 263.057 122.835 -13709.9 GPRESSURE: 3047800 910.765 -347.968 137.29 -177.902 713.837 129.384 128.458 -133.096 -1461.4 PRESSAVG: 3047800 810.836 -194.236 81.7164 -194.236 280.572 23.7782 87.3342 0.679104 -1197.33 GPRESSAVG: 3047800 796.22 -197.656 74.3928 -186.584 281.485 18.5917 89.0161 -7.40945 -1198.08 ENERGY: 3047800 6377.9325 12064.5236 4979.1005 239.6364 -113418.9468 1405.4338 2.6527 0.0000 35191.4257 -53158.2415 308.3254 -88349.6673 -52972.9100 308.6118 -12187.9583 54.4006 456167.9412 -35.3067 -40.1233 SMD 3047900 -16.5664 -4.10574 -25.2528 0 -0 52.7239 PRESSURE: 3047900 -10966.9 -215.719 429.055 -215.719 -11738.5 -193.216 433.928 -202.64 -13228.5 GPRESSURE: 3047900 896.315 -21.9355 240.259 -79.5381 575.817 41.8337 366.366 -157.107 -1134.54 PRESSAVG: 3047900 817.257 -181.119 189.164 -181.119 371.088 91.8566 195.996 78.0811 -1107.42 GPRESSAVG: 3047900 816.832 -179.801 198.787 -191.621 372.177 96.7154 190.533 75.6155 -1112.37 ENERGY: 3047900 6356.8293 12124.2728 4983.0846 234.5481 -113378.4969 1370.9052 2.7582 0.0000 35151.4792 -53154.6197 307.9754 -88306.0988 -52974.4663 309.5791 -11977.9687 112.5292 455506.6212 26.9736 25.5457 SMD 3048000 -16.4732 -4.44973 -25.2498 0 -0 51.3392 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3048000 -11131.8 -455.933 312.78 -455.933 -11964.3 20.7655 310.9 6.69522 -13426.7 GPRESSURE: 3048000 672.983 -292.624 52.3695 -380.114 84.6474 -155.856 253.326 -284.831 -1169.86 PRESSAVG: 3048000 827.687 -196.966 20.9249 -196.966 358.005 0.878866 21.9629 -11.7952 -1173.12 GPRESSAVG: 3048000 835.405 -199.703 18.0615 -185.032 358.618 -0.530179 30.1462 -16.8492 -1173.56 TIMING: 3048000 CPU: 41036.9, 0.0230532/step Wall: 41036.9, 0.0230532/step, 26.9658 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3048000 6383.9756 12167.7740 5029.2670 233.7610 -113391.8099 1216.2956 2.6805 0.0000 35163.5419 -53194.5142 308.0811 -88358.0561 -53006.3879 308.7742 -12174.2867 -137.4098 456244.6739 4.1920 6.8195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3048000 WRITING COORDINATES TO DCD FILE AT STEP 3048000 WRITING COORDINATES TO RESTART FILE AT STEP 3048000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3048000 FINISHED WRITING RESTART VELOCITIES SMD 3048100 -16.5736 -4.72248 -24.8085 0 0 -102.306 PRESSURE: 3048100 -10835.6 -67.3478 436.198 -67.3478 -11134.1 338.549 441.574 317.885 -13219.4 GPRESSURE: 3048100 1036.23 -19.5189 249.889 -24.3892 682.042 112.998 338.627 -48.0482 -1174.68 PRESSAVG: 3048100 800.632 -129.759 92.2212 -129.759 321.406 -39.3962 93.5784 -55.0478 -1170.7 GPRESSAVG: 3048100 806.069 -136.77 93.918 -136.955 325.305 -44.8158 89.4865 -43.5017 -1166.28 ENERGY: 3048100 6418.8027 12112.1791 5026.6729 258.5233 -113383.7996 1230.9549 2.7655 0.0000 35200.8463 -53133.0549 308.4079 -88333.9013 -52951.9854 308.6038 -11729.7245 181.1989 455431.5097 -16.2208 -11.6352 SMD 3048200 -17.3285 -4.37594 -25.1135 0 -0 3.28925 PRESSURE: 3048200 -11452.4 -88.3876 -211.796 -88.3876 -11996.6 290.604 -215.159 280.648 -13561.9 GPRESSURE: 3048200 697.64 2.68519 -135.709 3.36043 318.12 113.918 -14.7462 175.891 -1391.12 PRESSAVG: 3048200 773.975 -102.637 50.2622 -102.637 293.09 -20.8426 49.8959 -35.806 -1146.68 GPRESSAVG: 3048200 774.138 -88.3046 42.652 -104.73 301.184 -17.2235 67.5664 -35.0016 -1148.89 ENERGY: 3048200 6441.8074 12024.2383 5084.8496 266.2093 -113295.7729 1131.9091 1.3374 0.0000 35227.4667 -53117.9551 308.6412 -88345.4217 -52932.7672 308.4056 -12336.9413 -125.1204 456542.7403 -26.5387 -24.5237 SMD 3048300 -17.7809 -4.39397 -25.2825 0 -0 61.6487 PRESSURE: 3048300 -11606.7 -335.475 4.92047 -335.475 -12180.4 232.368 29.6728 201.873 -13710.2 GPRESSURE: 3048300 741.066 -43.2733 116.63 -175.885 368.344 206.041 220.818 79.2603 -1246.49 PRESSAVG: 3048300 780.744 -144.254 71.8829 -144.254 302.088 -12.1572 80.2763 -31.2075 -1138.75 GPRESSAVG: 3048300 779.854 -146.075 80.5543 -144.723 301.722 6.44444 68.2202 -27.7454 -1136.09 ENERGY: 3048300 6422.6682 12071.9144 5011.7782 225.1666 -113346.4997 1269.6661 1.7146 0.0000 35228.0783 -53115.5134 308.6465 -88343.5917 -52927.2837 308.9107 -12499.1070 -45.6940 455371.6623 -18.6407 -18.1726 SMD 3048400 -17.0875 -4.95711 -24.5219 0 0 -202.928 PRESSURE: 3048400 -11854.6 -183.564 202.725 -183.564 -11863.6 2.97914 211.094 -9.48902 -13554.6 GPRESSURE: 3048400 794.542 -112.658 157.839 -109.015 399.374 117.836 81.6294 115.527 -1205.96 PRESSAVG: 3048400 819.028 -92.5206 27.1259 -92.5206 342.185 30.5004 33.3733 15.5573 -1153.02 GPRESSAVG: 3048400 819.56 -108.763 21.058 -88.7121 332.861 12.9865 29.9549 10.4004 -1161.85 ENERGY: 3048400 6437.8628 12254.3231 4992.4603 245.3406 -113364.5992 1171.3054 1.5079 0.0000 35167.8371 -53093.9621 308.1187 -88261.7992 -52908.7191 308.8948 -12424.2437 -4.0141 455969.0348 2.7321 -3.1430 SMD 3048500 -16.2345 -5.52439 -24.8089 0 0 -103.571 PRESSURE: 3048500 -11960.5 -253.505 -154.594 -253.505 -12237.5 -262.523 -146.011 -274.972 -13675.4 GPRESSURE: 3048500 684.234 -189.878 -170.233 -32.5481 158.892 15.2084 -73.72 -39.9458 -1303.59 PRESSAVG: 3048500 826.256 -107.884 61.4212 -107.884 311.182 -124.373 64.7721 -138.17 -1102.73 GPRESSAVG: 3048500 823.778 -102.521 60.3524 -104.002 307.86 -121.21 67.9548 -126.087 -1102.59 ENERGY: 3048500 6395.1267 12290.6986 5047.3555 251.8648 -113343.5455 1219.7624 2.0454 0.0000 35107.5812 -53029.1109 307.5908 -88136.6921 -52844.5827 309.1555 -12624.4735 -153.4872 456539.0270 11.5696 9.6819 SMD 3048600 -16.4496 -5.30142 -24.7226 0 0 -133.891 PRESSURE: 3048600 -10734.6 -102.593 516.89 -102.593 -11849.9 -512.995 530.039 -531.506 -12617.7 GPRESSURE: 3048600 1196.84 11.3259 385.39 25.1742 574.723 -270.388 430.08 -324.971 -499.317 PRESSAVG: 3048600 767.766 -99.293 79.1983 -99.293 338.887 -67.0566 89.9997 -83.1235 -1023.53 GPRESSAVG: 3048600 763.333 -91.5502 81.5036 -102.859 336.918 -70.9313 93.4312 -89.8962 -1021.53 ENERGY: 3048600 6498.9789 12234.0164 4998.5882 256.3126 -113678.4709 1442.6895 1.8929 0.0000 35159.0737 -53086.9188 308.0419 -88245.9925 -52906.6081 308.7979 -11734.0658 424.0820 455072.4462 27.7076 26.2402 SMD 3048700 -16.6298 -4.79763 -25.0097 0 0 -34.4922 PRESSURE: 3048700 -11478.6 -62.0164 286.445 -62.0164 -11712.9 -209.244 290.744 -229.633 -13361.8 GPRESSURE: 3048700 520.294 -233.979 300.353 76.377 157.866 -84.7276 265.843 -195.473 -1250.85 PRESSAVG: 3048700 868.257 -7.24884 237.895 -7.24884 325.788 -30.3041 246.786 -48.6032 -1117.92 GPRESSAVG: 3048700 861.744 -3.93749 245.208 -8.86026 331.489 -29.8967 238.845 -52.2021 -1118.91 ENERGY: 3048700 6466.1240 12156.7023 5002.4776 250.2125 -113472.2637 1242.9055 1.9767 0.0000 35233.2847 -53118.5803 308.6921 -88351.8651 -52932.3410 309.2470 -12184.4183 -190.8972 456438.7544 25.3739 24.7731 SMD 3048800 -17.3681 -4.44949 -25.3408 0 -0 80.1871 PRESSURE: 3048800 -11136.8 242.604 349.08 242.604 -11393.5 199.43 349.004 177.049 -13039.9 GPRESSURE: 3048800 1026.14 132.758 221.371 78.0388 443.752 83.3558 95.145 225.487 -1105.65 PRESSAVG: 3048800 686.188 -8.47981 191.282 -8.47981 359.217 14.1202 193.848 -7.71894 -1032 GPRESSAVG: 3048800 695.155 -10.3271 180.041 -18.4736 360.333 11.5394 185.77 -9.57217 -1032.9 ENERGY: 3048800 6420.0717 12257.9087 5023.7220 244.7033 -113447.9858 1345.9302 2.1795 0.0000 35097.5529 -53055.9175 307.5029 -88153.4704 -52873.6127 308.8418 -11856.7418 121.4146 455161.2512 4.4691 7.5299 SMD 3048900 -17.857 -4.595 -25.4946 0 -0 133.251 PRESSURE: 3048900 -11754.3 -169.022 -257.79 -169.022 -12465.6 -309.234 -258.413 -328.541 -13685.2 GPRESSURE: 3048900 323.145 -148.957 -291.971 64.8981 -541.31 -146.962 -275.276 -327.592 -1677.55 PRESSAVG: 3048900 842.501 -112.867 108.843 -112.867 369.855 -45.5058 112.832 -66.9725 -1194.51 GPRESSAVG: 3048900 843.792 -120.209 112.319 -95.1247 370.899 -38.5392 124.93 -67.164 -1188.77 ENERGY: 3048900 6414.9190 12329.4211 4972.2283 240.1612 -113213.5301 981.9051 1.1496 0.0000 35206.6494 -53067.0964 308.4588 -88273.7458 -52883.0388 309.3039 -12635.0037 -631.9064 455898.4787 5.9500 8.6411 SMD 3049000 -17.4018 -4.50107 -25.1635 0 -0 17.8879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3049000 -11293.7 -155.932 47.5724 -155.932 -12361.4 -359.04 48.4487 -373.42 -13334.1 GPRESSURE: 3049000 936.856 -2.20634 20.2043 119.653 259.196 -138.302 65.1168 -91.1831 -1136.13 PRESSAVG: 3049000 786.848 -89.3596 105.765 -89.3596 314.367 -56.5398 105.988 -73.9956 -1184.89 GPRESSAVG: 3049000 786.269 -81.0226 113.173 -95.8247 315.28 -59.0366 99.947 -74.6001 -1187.38 TIMING: 3049000 CPU: 41059.9, 0.0229997/step Wall: 41059.9, 0.0229997/step, 26.8968 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3049000 6436.9481 12147.8663 5031.0052 230.4528 -113254.7931 1095.8258 0.9802 0.0000 35284.7508 -53026.9639 309.1430 -88311.7146 -52839.7844 309.4275 -12329.7313 19.9750 455111.5275 -27.8922 -28.6086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3049000 WRITING COORDINATES TO DCD FILE AT STEP 3049000 WRITING COORDINATES TO RESTART FILE AT STEP 3049000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3049000 FINISHED WRITING RESTART VELOCITIES SMD 3049100 -17.2821 -4.38992 -24.94 0 0 -60.0972 PRESSURE: 3049100 -11218.5 -272.088 260.554 -272.088 -12052 -47.7076 261.961 -61.3408 -14013.7 GPRESSURE: 3049100 882.532 -85.9965 -58.2963 16.2047 418.501 1.44537 209.306 -104.164 -1426.89 PRESSAVG: 3049100 828.97 -84.4943 72.2078 -84.4943 359.951 -134.995 72.3289 -148.16 -1194.64 GPRESSAVG: 3049100 827.965 -81.8461 72.6142 -87.5795 362.486 -128.398 61.7637 -140.2 -1193.54 ENERGY: 3049100 6417.8035 12117.0771 5035.0367 244.6777 -113146.4740 926.8193 1.0893 0.0000 35371.5065 -53032.4638 309.9031 -88403.9703 -52839.4559 308.9727 -12428.0432 -41.9533 455611.0732 -1.9070 -1.0307 SMD 3049200 -16.2798 -4.30813 -25.0256 0 0 -30.6929 PRESSURE: 3049200 -11918.4 -288.86 45.5045 -288.86 -12060.5 -85.5161 49.363 -88.5887 -13712 GPRESSURE: 3049200 226.445 -157.089 126.142 -39.8208 232.786 -38.9426 222.282 89.044 -1280.84 PRESSAVG: 3049200 859.06 -105.691 3.039 -105.691 445.118 -60.3679 6.92281 -71.2997 -1215.06 GPRESSAVG: 3049200 855.421 -111.955 -2.61072 -108.077 439.829 -67.4401 33.6035 -82.6989 -1212.95 ENERGY: 3049200 6431.8236 12160.4947 5052.1515 250.9978 -113198.7564 1142.6743 1.1888 0.0000 35167.6515 -52991.7742 308.1171 -88159.4257 -52802.9375 309.0535 -12563.6325 -273.8708 455929.8215 29.7059 27.4336 SMD 3049300 -15.8938 -4.64633 -24.6455 0 0 -163.115 PRESSURE: 3049300 -10959.6 -328.549 101.522 -328.549 -11470.1 -333.922 108.868 -345.603 -12543.1 GPRESSURE: 3049300 1381.26 -358.342 110.846 -336.517 649.24 -274.387 59.3553 -193.28 -263.01 PRESSAVG: 3049300 732.764 -145.697 90.5659 -145.697 278.798 -117.494 92.4605 -124.093 -1089.25 GPRESSAVG: 3049300 733.186 -148.976 101.569 -132.227 275.283 -121.934 71.7601 -118.637 -1090.68 ENERGY: 3049300 6391.9380 12068.1774 5022.2602 252.4334 -113421.1128 1403.0435 3.2571 0.0000 35285.1270 -52994.8762 309.1463 -88280.0032 -52813.8339 309.5545 -11657.6033 589.1623 454775.3030 -25.8945 -27.4040 SMD 3049400 -16.2481 -4.34245 -24.7721 0 0 -119.469 PRESSURE: 3049400 -11288.8 33.8294 -91.4347 33.8294 -11865.5 -362.184 -83.9628 -364.487 -13516.6 GPRESSURE: 3049400 901.788 53.1178 -27.5292 -45.416 189.691 -231.467 9.92201 -190.669 -1193.14 PRESSAVG: 3049400 642.955 -0.211169 9.99572 -0.211169 477.851 -186.682 16.9336 -195.406 -1032.08 GPRESSAVG: 3049400 654.741 3.30879 4.88957 -5.97294 475.368 -177.271 24.2147 -195.685 -1031.8 ENERGY: 3049400 6449.9850 12168.6789 5001.2906 242.8631 -113497.8382 1135.5293 1.8707 0.0000 35356.1590 -53141.4616 309.7687 -88497.6207 -52958.0278 309.7681 -12223.6498 -33.8879 454574.0401 29.5759 32.7687 SMD 3049500 -16.6751 -3.91397 -25.4149 0 -0 103.483 PRESSURE: 3049500 -11774 -335.775 128.086 -335.775 -11627.2 -56.2612 126.438 -61.0672 -13405.1 GPRESSURE: 3049500 627.782 -25.5042 107.723 -245.215 389.371 -147.491 27.2386 -131.527 -1166.97 PRESSAVG: 3049500 714.378 -92.4379 31.2883 -92.4379 308.428 -130.791 35.9938 -133.672 -1019.53 GPRESSAVG: 3049500 703.679 -90.1036 28.0046 -98.6578 306.816 -131.973 34.966 -145.498 -1020.93 ENERGY: 3049500 6414.0221 12151.8787 5026.5008 242.0017 -113357.4192 1134.9231 2.2548 0.0000 35191.8238 -53194.0142 308.3289 -88385.8380 -53006.7748 309.8580 -12268.7912 -49.9383 454915.0200 1.0915 -3.4797 SMD 3049600 -16.5419 -4.43244 -25.2163 0 -0 34.1371 PRESSURE: 3049600 -11629.4 -93.1414 -105.237 -93.1414 -11630.4 146.512 -106.01 145.993 -13135.4 GPRESSURE: 3049600 1023.66 -61.8436 -255.551 147.94 645.262 65.7654 -27.6603 -113.278 -1077.95 PRESSAVG: 3049600 715.379 -96.7572 -19.4562 -96.7572 369.762 -102.532 -20.0171 -104.331 -1070.92 GPRESSAVG: 3049600 723.652 -103.214 -26.3882 -87.8591 366.36 -108.786 -16.2729 -98.8887 -1075.05 ENERGY: 3049600 6419.8211 12238.4770 5057.1766 248.6096 -113734.7922 1386.4151 0.5491 0.0000 35257.3872 -53126.3564 308.9033 -88383.7437 -52935.6660 309.3724 -12131.7283 196.9909 454311.3477 4.7408 4.9863 SMD 3049700 -16.624 -5.16492 -24.8273 0 0 -101.319 PRESSURE: 3049700 -11426.3 -150.88 -210.927 -150.88 -11990.1 -147.846 -206.167 -148.445 -13021.7 GPRESSURE: 3049700 859.659 -91.2469 -260.238 -67.7927 324.35 -203.936 -111.485 -129.932 -809.463 PRESSAVG: 3049700 706.536 -85.1623 -25.1993 -85.1623 320.741 -55.785 -23.6299 -57.9236 -1045.57 GPRESSAVG: 3049700 703.866 -85.6396 -28.2957 -85.5219 326.291 -47.2611 -17.6046 -47.7517 -1037.76 ENERGY: 3049700 6490.5639 12160.3452 4981.1765 242.9876 -113560.3434 1285.6840 1.0325 0.0000 35216.1460 -53182.4077 308.5420 -88398.5537 -52991.1054 309.5926 -12146.0183 124.8484 454934.3287 -6.0986 -2.5335 SMD 3049800 -16.4623 -5.11944 -24.6979 0 0 -146.629 PRESSURE: 3049800 -11072.8 -283.324 -212.348 -283.324 -11809.3 243.96 -208.848 250.783 -12632.1 GPRESSURE: 3049800 1223.17 -119.764 -177.471 43.4864 534.752 256.774 -240.73 61.7092 -552.773 PRESSAVG: 3049800 768.526 -44.359 -131.916 -44.359 219.741 25.3664 -125.524 28.7404 -906.236 GPRESSAVG: 3049800 756.839 -42.6088 -120.376 -41.9177 226.294 23.0065 -133.003 23.6349 -908.369 ENERGY: 3049800 6414.4095 12124.6562 5016.8366 252.5563 -113827.8694 1516.2177 1.2940 0.0000 35315.2120 -53186.6872 309.4099 -88501.8992 -52999.6034 309.0180 -11838.0493 401.7154 453481.6075 27.3435 24.9215 SMD 3049900 -16.7763 -4.86826 -25.0846 0 0 -12.645 PRESSURE: 3049900 -10824.5 -241.41 -271.249 -241.41 -12081.8 150.827 -261.825 167.387 -13348.5 GPRESSURE: 3049900 1116.11 -85.8509 -301.553 28.4885 132.576 268.289 -146.906 294.984 -1071.31 PRESSAVG: 3049900 813.356 34.0286 1.96965 34.0286 192.348 0.206914 6.45738 12.2125 -1024.07 GPRESSAVG: 3049900 819.3 42.5588 -6.2078 13.0633 185.767 -7.64304 11.8977 11.1372 -1019.56 ENERGY: 3049900 6355.8094 12144.6424 5015.1678 253.3336 -113406.1226 1174.3837 1.6741 0.0000 35185.5847 -53275.5268 308.2742 -88461.1114 -53084.4915 308.8419 -12084.9094 59.1250 454651.0002 -6.1208 -4.8315 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3050000 -17.279 -4.78232 -25.037 0 0 -29.543 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3050000 -11089.3 -33.4421 -130.342 -33.4421 -11984.8 -58.6966 -114.478 -43.3523 -13549.1 GPRESSURE: 3050000 856.555 58.3699 -4.98831 28.1769 149.388 201.529 -47.9965 -12.3247 -1343.76 PRESSAVG: 3050000 872.379 23.3333 -42.9185 23.3333 159.087 73.412 -27.8285 89.6995 -1091.46 GPRESSAVG: 3050000 874.475 16.7347 -26.7322 32.1228 157.976 79.2334 -41.7649 99.0896 -1091.64 TIMING: 3050000 CPU: 41082.8, 0.0228732/step Wall: 41082.8, 0.0228732/step, 26.7426 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050000 6317.6859 12130.3488 5025.8168 241.5647 -113669.9051 1438.9995 2.1686 0.0000 35202.8977 -53310.4231 308.4259 -88513.3208 -53122.9748 308.6927 -12207.7189 -112.6053 454650.0844 -19.9993 -19.7288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3050000 WRITING COORDINATES TO DCD FILE AT STEP 3050000 WRITING COORDINATES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART VELOCITIES SMD 3050100 -17.0861 -4.2614 -25.1326 0 -0 3.32841 PRESSURE: 3050100 -11496.6 -274.425 36.8846 -274.425 -11755.4 -9.18534 49.9457 -0.869665 -13350.7 GPRESSURE: 3050100 883.339 -258.98 16.6867 -100.94 321.341 -3.37418 125.059 48.8087 -1121.57 PRESSAVG: 3050100 891.134 -25.4529 -72.9897 -25.4529 188.006 -26.4065 -56.8096 -14.7642 -1052.68 GPRESSAVG: 3050100 885.478 -37.2514 -76.9638 -19.5799 194.656 -35.9596 -47.6402 -13.5208 -1061.04 ENERGY: 3050100 6373.6544 12319.3984 5031.0381 233.3670 -113527.6035 1318.4904 2.0379 0.0000 34952.7425 -53296.8749 306.2342 -88249.6174 -53114.9287 308.4542 -12200.8934 27.7022 454696.2407 8.8210 6.3649 SMD 3050200 -17.1872 -4.31996 -24.7985 0 0 -113.069 PRESSURE: 3050200 -10887.6 -113.414 -359.905 -113.414 -11629.5 -305.999 -345.231 -301.899 -13357 GPRESSURE: 3050200 1221.99 19.531 -330.571 -131.305 635.282 -249.479 -278.234 2.26843 -1155.22 PRESSAVG: 3050200 895.822 -99.6259 -125.771 -99.6259 213.437 -55.9228 -110.449 -46.8495 -1123.97 GPRESSAVG: 3050200 898.318 -75.094 -135.111 -109.521 213.367 -51.9046 -111.582 -59.4525 -1118.48 ENERGY: 3050200 6367.0342 12106.6466 5000.2210 257.6860 -113342.0280 1403.6943 1.2663 0.0000 34995.8224 -53209.6571 306.6116 -88205.4795 -53027.0134 307.7479 -11958.0489 234.0174 455241.5555 -4.9046 -2.2643 SMD 3050300 -17.2132 -4.79359 -24.566 0 0 -194.185 PRESSURE: 3050300 -11424.9 126.338 -50.5055 126.338 -12335.2 -602.874 -38.2286 -603.596 -13557.8 GPRESSURE: 3050300 848.992 93.9076 -51.914 236.455 0.798548 -264.972 -113.716 -377.701 -1264.96 PRESSAVG: 3050300 880.656 -21.0736 -26.677 -21.0736 264.9 -178.958 -12.0794 -176.862 -1116.35 GPRESSAVG: 3050300 883.295 -44.0712 -12.9602 -17.3253 267.326 -175.685 -20.4901 -167.392 -1115.38 ENERGY: 3050300 6408.1261 12153.2430 4989.0082 243.6971 -113374.7745 1201.8973 1.6250 0.0000 35155.4905 -53221.6873 308.0105 -88377.1778 -53039.7622 308.3091 -12439.3177 -138.3911 454933.0484 9.7345 11.7465 SMD 3050400 -16.9259 -4.63354 -25.0602 0 0 -22.8498 PRESSURE: 3050400 -11072.2 -208.597 1.33126 -208.597 -12226.9 93.4129 11.9738 100.691 -13217.8 GPRESSURE: 3050400 923.052 -231.735 61.2118 -183.436 100.728 -83.5166 -129.011 143.96 -1042.05 PRESSAVG: 3050400 802.057 -37.3007 29.9055 -37.3007 352.182 -74.3638 39.9168 -72.6186 -1096 GPRESSAVG: 3050400 793.14 -37.6704 34.0988 -29.3149 344.244 -82.3853 40.5558 -69.7599 -1098.68 ENERGY: 3050400 6431.8398 12295.3512 5020.0893 238.6020 -113540.0030 1268.4344 1.8242 0.0000 35085.3931 -53198.4690 307.3964 -88283.8622 -53015.2360 308.8807 -12172.3027 -6.0897 455392.0787 19.4113 12.9004 SMD 3050500 -16.9887 -4.24318 -25.0034 0 0 -42.945 PRESSURE: 3050500 -11467.6 -366.4 325.213 -366.4 -11804.9 -226.912 327.878 -222.247 -13558 GPRESSURE: 3050500 537.038 -145.76 90.1492 -29.252 215.19 -178.228 91.2238 -274.665 -1349.6 PRESSAVG: 3050500 889.992 -110.356 -55.4431 -110.356 326.116 -36.2223 -46.0105 -28.6522 -1204.06 GPRESSAVG: 3050500 887.53 -112.245 -72.2878 -114.715 326.386 -31.309 -46.9841 -34.283 -1198.82 ENERGY: 3050500 6449.8663 12274.3721 5000.1522 249.4068 -113223.5378 960.4128 1.4241 0.0000 35069.6215 -53218.2819 307.2582 -88287.9034 -53038.4433 309.0153 -12276.8314 -199.1225 455383.5987 4.0168 5.0325 SMD 3050600 -17.31 -4.73652 -25.3397 0 -0 73.5406 PRESSURE: 3050600 -10988.3 26.0923 87.6405 26.0923 -11621.7 -102.568 95.8665 -95.7275 -13239.3 GPRESSURE: 3050600 927.08 -89.132 11.8072 86.6719 408.868 -117.186 -103.215 -144.631 -1122.74 PRESSAVG: 3050600 786.851 -79.7406 75.2591 -79.7406 219.012 -38.7821 79.8504 -33.8568 -1111.54 GPRESSAVG: 3050600 796.193 -67.1475 77.7813 -84.9694 221.068 -35.5153 90.8589 -41.8651 -1111.59 ENERGY: 3050600 6298.5432 12282.0667 5032.3880 245.2967 -113014.2223 879.7687 1.6001 0.0000 35146.0830 -53128.4759 307.9281 -88274.5588 -52946.9606 308.9906 -11949.7543 71.0684 455885.2184 -35.2266 -31.4437 SMD 3050700 -17.2578 -4.63867 -25.1014 0 0 -9.57812 PRESSURE: 3050700 -11150.4 6.06247 -162.746 6.06247 -12563.6 219.473 -155.517 232.71 -13255.9 GPRESSURE: 3050700 952.287 -216.383 -74.0369 -297.957 -12.9257 122.254 -123.981 29.3436 -1239.28 PRESSAVG: 3050700 891.175 -85.1215 -45.4492 -85.1215 246.094 -75.2195 -36.848 -66.0437 -1128.95 GPRESSAVG: 3050700 894.94 -89.9933 -44.2896 -86.9943 244.238 -70.9679 -49.5629 -60.5736 -1133.18 ENERGY: 3050700 6434.0451 12203.5397 5036.9089 248.7115 -113492.0754 1291.0076 1.8500 0.0000 35106.3051 -53169.7075 307.5796 -88276.0126 -52982.7587 308.2798 -12323.3103 -99.9727 455133.5875 2.7744 2.0010 SMD 3050800 -17.3656 -4.83119 -25.1504 0 -0 7.09323 PRESSURE: 3050800 -11084.3 -139.524 66.4819 -139.524 -12380.5 252.733 73.8267 267.663 -13182.6 GPRESSURE: 3050800 876.582 -194.611 99.4502 -116.498 -26.8292 38.7351 118.402 -11.94 -1054.11 PRESSAVG: 3050800 796.42 -119.927 -20.3634 -119.927 215.261 -107.577 -13.2026 -93.5816 -1130.95 GPRESSAVG: 3050800 794.83 -115.521 -20.449 -111.544 217.382 -110.466 -4.85846 -85.1276 -1128.37 ENERGY: 3050800 6418.5986 12176.8083 5054.7801 250.9041 -113410.6882 1289.5287 1.8332 0.0000 35107.5281 -53110.7071 307.5903 -88218.2353 -52926.4481 308.8685 -12215.8115 -68.1179 456036.8787 -39.7554 -38.7199 SMD 3050900 -17.4346 -4.4755 -24.9285 0 0 -70.3413 PRESSURE: 3050900 -11564.1 150.013 -96.6829 150.013 -12458.1 22.9522 -82.9578 18.3152 -13149.2 GPRESSURE: 3050900 263.015 -11.2004 64.6428 29.3263 -133.252 -27.5123 -72.3145 38.4455 -1078.27 PRESSAVG: 3050900 843.525 -50.3664 46.8591 -50.3664 215.515 -70.0389 56.8992 -62.895 -1004.93 GPRESSAVG: 3050900 835.398 -52.4166 50.3844 -49.9118 218.043 -81.4411 54.2178 -66.5657 -1002.6 ENERGY: 3050900 6380.7283 12328.2516 5035.4460 254.8335 -113236.2953 966.2904 1.5001 0.0000 35119.9387 -53149.3069 307.6991 -88269.2455 -52962.0251 308.2080 -12390.4992 -316.1683 456585.4579 18.0355 16.9478 SMD 3051000 -17.7362 -4.63672 -25.0391 0 0 -32.2894 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3051000 -11355.1 215.609 -260.34 215.609 -11501.1 8.31173 -249.939 3.49915 -13136.5 GPRESSURE: 3051000 973.653 30.5657 44.2666 90.9127 844.608 -104.021 -24.7198 -239.613 -972.526 PRESSAVG: 3051000 770.921 -16.2938 -26.1368 -16.2938 340.922 -66.5008 -16.028 -74.0145 -1045.22 GPRESSAVG: 3051000 778.276 -24.6033 -29.9462 -11.616 341.636 -63.3173 -5.65038 -79.0805 -1042.74 TIMING: 3051000 CPU: 41105.7, 0.022894/step Wall: 41105.7, 0.022894/step, 26.7606 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3051000 6392.1557 12123.5054 4987.9453 249.5777 -113458.3277 1300.3178 1.8079 0.0000 35278.1964 -53124.8216 309.0856 -88403.0180 -52934.5026 309.4253 -11997.5959 281.9118 456087.7148 22.2063 25.7243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3051000 WRITING COORDINATES TO DCD FILE AT STEP 3051000 WRITING COORDINATES TO RESTART FILE AT STEP 3051000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3051000 FINISHED WRITING RESTART VELOCITIES SMD 3051100 -17.661 -4.24845 -24.6396 0 0 -171.407 PRESSURE: 3051100 -11609.1 2.23378 -467.802 2.23378 -11545.7 296.297 -454.375 287.249 -12745.8 GPRESSURE: 3051100 1007.33 20.6836 -178.659 69.304 590.873 1.68464 -212.097 -84.0151 -561.351 PRESSAVG: 3051100 765.357 35.9509 -118.257 35.9509 372.82 -9.38078 -107.032 -17.2984 -1092.15 GPRESSAVG: 3051100 768.765 51.172 -121.73 19.3429 370.827 -8.84391 -111.946 -16.8775 -1095.74 ENERGY: 3051100 6355.9455 12298.6239 5060.5166 283.1388 -113444.4195 1322.8396 0.9335 0.0000 34985.7246 -53136.6971 306.5232 -88122.4216 -52954.3281 309.0379 -11966.8667 345.6179 455350.0355 15.3438 14.6163 SMD 3051200 -17.155 -4.38108 -24.6437 0 0 -170.32 PRESSURE: 3051200 -12195.5 -116.849 -126.007 -116.849 -12238.7 64.7478 -123.355 69.7996 -13991.6 GPRESSURE: 3051200 154.169 106.159 -128.782 -27.548 -63.9451 -87.4611 37.2148 -54.171 -1800.73 PRESSAVG: 3051200 836.05 -63.938 -131.029 -63.938 367.751 -57.169 -119.038 -61.9076 -1106.58 GPRESSAVG: 3051200 835.932 -72.8462 -134.888 -53.7644 364.022 -60.4319 -116.079 -61.687 -1113.8 ENERGY: 3051200 6348.1495 12386.7117 5045.5532 241.2693 -113023.0820 763.4775 0.7955 0.0000 35099.9378 -53137.1875 307.5238 -88237.1252 -52948.9958 309.0892 -12808.6370 -570.1681 456815.7142 32.4079 28.7186 LDB: ============= START OF LOAD BALANCING ============== 41117.9 LDB: ============== END OF LOAD BALANCING =============== 41117.9 SMD 3051300 -17.349 -4.71621 -24.8143 0 0 -111.411 PRESSURE: 3051300 -11490.4 -440.86 -369.905 -440.86 -11460.3 -729.65 -370.896 -723.455 -13379.5 GPRESSURE: 3051300 920.512 -206.292 -301.726 -141.519 397.085 -551.129 -187.217 -572.289 -1050.34 PRESSAVG: 3051300 693.864 -46.4394 -134.211 -46.4394 320.672 -159.003 -135.01 -155.301 -991.924 GPRESSAVG: 3051300 686.867 -40.5575 -136.475 -40.488 319.119 -147.893 -136.224 -162.304 -985.804 ENERGY: 3051300 6307.5269 12218.3730 5065.0958 236.8205 -113419.8624 1173.9097 1.0207 0.0000 35286.1711 -53130.9447 309.1555 -88417.1157 -52947.7037 309.2789 -12110.0724 89.0859 456489.3333 7.5374 6.7275 LDB: ============= START OF LOAD BALANCING ============== 41120.2 LDB: TIME 41120.2 LOAD: AVG 1.50834 MAX 1.54701 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22583 LDB: TIME 41120.2 LOAD: AVG 1.50834 MAX 1.54701 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22583 LDB: ============== END OF LOAD BALANCING =============== 41120.2 SMD 3051400 -17.8748 -4.5243 -24.5843 0 0 -191.663 PRESSURE: 3051400 -11472.7 -110.298 -121.045 -110.298 -11197.9 -370.671 -121.841 -372.338 -12898.5 GPRESSURE: 3051400 1185.67 95.4948 15.6602 166.2 877.533 -231.721 -93.5366 -386.763 -589.878 PRESSAVG: 3051400 606.85 -45.3743 -87.4787 -45.3743 336.5 -173.68 -84.8947 -171.707 -986.286 GPRESSAVG: 3051400 611.92 -47.1588 -78.1635 -50.0621 342.372 -175.577 -82.2003 -161.781 -985.815 ENERGY: 3051400 6347.5997 12133.5117 5103.7309 276.6800 -113410.1115 1292.1762 1.0136 0.0000 35096.5038 -53158.8955 307.4937 -88255.3993 -52977.9007 308.5871 -11856.3573 491.1092 456037.1900 -14.3121 -10.5079 SMD 3051500 -17.7616 -4.67656 -24.8631 0 0 -95.1555 PRESSURE: 3051500 -11883 -35.386 -179.508 -35.386 -11582.1 -82.1605 -181.223 -78.0238 -13553.1 GPRESSURE: 3051500 643.033 110.955 -75.0452 -94.5475 456.656 -26.8069 -220.786 -34.7574 -1523.51 PRESSAVG: 3051500 758.453 7.69137 23.3331 7.69137 390.537 -123.64 19.3583 -117.632 -1104.87 GPRESSAVG: 3051500 748.142 3.79041 24.8304 8.86565 389.988 -123.915 16.363 -124.001 -1109.26 ENERGY: 3051500 6427.7465 12125.9434 4962.8817 255.8158 -113356.9548 1124.4312 0.9456 0.0000 35310.8587 -53148.3318 309.3718 -88459.1905 -52962.8018 308.8771 -12339.3971 -141.2729 456461.9915 14.7059 9.6230 SMD 3051600 -17.2456 -4.56689 -25.08 0 0 -20.1612 PRESSURE: 3051600 -11726.8 -356.991 -410.406 -356.991 -11365.3 -185.333 -419.28 -181.254 -13007.9 GPRESSURE: 3051600 498.092 -99.5438 -269.684 -309.304 481.784 -116.388 -231.571 -65.1476 -1105.6 PRESSAVG: 3051600 643.605 -32.4193 -111.896 -32.4193 408.32 -173.921 -115.515 -169.449 -1044.61 GPRESSAVG: 3051600 648.695 -32.3211 -111.233 -44.564 408.652 -176.364 -110.206 -168.002 -1052.1 ENERGY: 3051600 6406.5951 12173.3980 5003.1198 239.5984 -113458.3110 1194.4345 1.3830 0.0000 35268.4641 -53171.3181 309.0003 -88439.7822 -52981.2855 308.5444 -12033.3569 -41.9083 456112.2328 2.4380 1.7476 SMD 3051700 -17.3085 -4.69475 -25.0798 0 0 -20.5606 PRESSURE: 3051700 -11811.4 158.349 -708.635 158.349 -11074.4 -278.643 -715.096 -286.496 -11771 GPRESSURE: 3051700 347.347 290.797 -368.604 204.199 884.893 -339.604 -311.313 -174.681 -235.261 PRESSAVG: 3051700 640.049 21.7093 -121.031 21.7093 388.511 -154.579 -129.585 -153.858 -1075.85 GPRESSAVG: 3051700 644.037 19.5668 -118.081 17.9821 389.421 -148.802 -129.051 -150.145 -1067.43 ENERGY: 3051700 6385.3663 12141.9106 5036.4201 254.3515 -113695.6328 1672.0682 2.3015 0.0000 34999.9675 -53203.2471 306.6479 -88203.2146 -53022.0247 309.2572 -11552.2691 332.3263 455414.3565 -15.7638 -11.3223 SMD 3051800 -17.3697 -4.6982 -25.0758 0 0 -22.3003 PRESSURE: 3051800 -11438.3 77.1441 -223.819 77.1441 -12171 -188.043 -228.666 -185.713 -12654 GPRESSURE: 3051800 687.173 96.1087 -103.804 207.441 207.835 14.6093 -21.2445 -141.724 -980.105 PRESSAVG: 3051800 652.493 -37.9851 -88.7015 -37.9851 243.957 -107.617 -93.8095 -108.589 -955.189 GPRESSAVG: 3051800 650.133 -34.2624 -101.359 -33.1234 242.64 -115.255 -96.879 -118.637 -944.585 ENERGY: 3051800 6359.9474 12323.0233 5030.4978 245.9246 -113346.2677 1039.9812 1.2750 0.0000 35261.2002 -53084.4183 308.9367 -88345.6184 -52893.4579 308.8393 -12087.7850 -28.3656 456527.5379 -19.5796 -17.2705 SMD 3051900 -17.382 -4.58738 -25.1189 0 0 -7.66817 PRESSURE: 3051900 -11101.1 -170.54 70.6748 -170.54 -12380.5 -201.213 65.9464 -198.502 -13256.3 GPRESSURE: 3051900 977.648 -176.828 130.765 -104.669 163.695 -16.859 128.459 93.6772 -988.555 PRESSAVG: 3051900 717.615 -11.6889 -72.2276 -11.6889 328.516 -67.0287 -75.1697 -64.4906 -1042.68 GPRESSAVG: 3051900 722.751 -12.3497 -66.2758 -10.0024 331.142 -65.2999 -73.4159 -49.0916 -1045.3 ENERGY: 3051900 6437.1185 12241.6878 5086.6822 273.2255 -113711.1604 1514.3140 0.7978 0.0000 35068.7622 -53088.5724 307.2507 -88157.3346 -52910.4493 309.2763 -12245.9678 50.9296 455362.1625 1.1486 2.8660 SMD 3052000 -17.1046 -4.84722 -24.9549 0 0 -65.0102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3052000 -11393.5 92.0266 -382.705 92.0266 -11988.7 -149.354 -383.194 -145.325 -13244.9 GPRESSURE: 3052000 488.765 -13.5617 -315.348 89.9335 540.648 -65.6076 -242.398 17.9168 -823.392 PRESSAVG: 3052000 732.133 -60.1065 30.3078 -60.1065 327.648 -93.1417 29.5215 -88.9548 -1015.24 GPRESSAVG: 3052000 730.55 -59.7984 18.8851 -52.1398 328.367 -81.0252 33.3236 -92.9313 -1013.13 TIMING: 3052000 CPU: 41128.7, 0.0229879/step Wall: 41128.7, 0.0229879/step, 26.864 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3052000 6383.2623 12136.8606 5040.6965 246.7299 -113234.8537 1128.8325 0.9048 0.0000 35156.7913 -53140.7758 308.0219 -88297.5672 -52957.4161 309.1386 -12209.0439 68.6734 455949.0657 14.8468 15.2627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3052000 WRITING COORDINATES TO DCD FILE AT STEP 3052000 WRITING COORDINATES TO RESTART FILE AT STEP 3052000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3052000 FINISHED WRITING RESTART VELOCITIES SMD 3052100 -17.0619 -5.02467 -25.0861 0 0 -19.7541 PRESSURE: 3052100 -11635.8 52.3414 -271.768 52.3414 -12403.4 -235.302 -271.515 -229.257 -13199 GPRESSURE: 3052100 937.235 -61.719 -129.065 -52.2496 284.436 -24.3412 -121.26 -100.973 -724.371 PRESSAVG: 3052100 738.937 -87.0404 -27.5914 -87.0404 235.752 -31.942 -27.5789 -27.1882 -993.08 GPRESSAVG: 3052100 744.651 -102.446 -12.0114 -83.9142 234.056 -43.8701 -40.8564 -31.2889 -1001.11 ENERGY: 3052100 6411.4804 12101.9089 4969.9817 252.7581 -113326.4882 1252.8831 1.1775 0.0000 35346.8897 -52989.4088 309.6875 -88336.2985 -52801.2528 308.8538 -12412.7114 165.7666 455341.8333 -6.1304 -7.4668 SMD 3052200 -17.0567 -4.68827 -25.3337 0 -0 65.9022 PRESSURE: 3052200 -11698 -244.144 64.0796 -244.144 -12196.1 -217.128 64.8271 -211.611 -13526.6 GPRESSURE: 3052200 877.532 -405.828 217.622 -160.1 199.711 -28.6368 -177.246 -5.82748 -1017.89 PRESSAVG: 3052200 752.449 -73.6402 -30.258 -73.6402 367.857 -62.2476 -28.6182 -55.1513 -1107.75 GPRESSAVG: 3052200 749.332 -62.4067 -24.0677 -86.7935 362.334 -58.914 -31.9415 -52.5516 -1109.96 ENERGY: 3052200 6373.6101 12137.4606 5040.2269 249.8110 -113223.6764 1140.2920 1.0706 0.0000 35323.8968 -52957.3085 309.4860 -88281.2053 -52770.5114 309.0785 -12473.5743 19.7847 455793.4278 4.1860 0.5691 SMD 3052300 -17.0365 -4.52603 -25.5405 0 -0 137.393 PRESSURE: 3052300 -11121.4 142.755 -173.294 142.755 -11734.2 -454.812 -172.153 -462.2 -12715.5 GPRESSURE: 3052300 776.896 148.586 -131.652 279.809 322.276 -147.389 -13.4605 -192.227 -1075.74 PRESSAVG: 3052300 742.081 -98.4045 -4.72737 -98.4045 250.97 -13.955 -1.45959 -15.8982 -981.522 GPRESSAVG: 3052300 737.177 -93.1771 -15.541 -85.1333 247.804 -15.6648 -0.583474 -28.1375 -984.072 ENERGY: 3052300 6395.9947 12273.7425 5030.1964 247.1870 -113354.4028 1101.6112 1.5139 0.0000 35308.8204 -52995.3367 309.3539 -88304.1572 -52806.2452 309.7854 -11857.0379 7.8103 456285.0690 3.8430 0.3031 SMD 3052400 -16.757 -4.77037 -25.2654 0 -0 41.4863 PRESSURE: 3052400 -11543.5 -191.903 243.252 -191.903 -11717.4 -63.7222 246.187 -66.0537 -12964.3 GPRESSURE: 3052400 467.791 79.4773 218.186 66.1689 299.096 63.0915 284.243 -31.1691 -1093.65 PRESSAVG: 3052400 641.721 -6.27417 46.8659 -6.27417 302.362 -7.8917 47.5459 -15.7555 -1011.14 GPRESSAVG: 3052400 639.128 -1.02602 55.4627 -2.18933 308.621 -8.75927 43.9244 -16.2581 -1004.93 ENERGY: 3052400 6303.8294 12177.0153 5046.7973 253.7459 -112790.7466 880.1565 0.8175 0.0000 35081.1624 -53047.2222 307.3593 -88128.3847 -52862.7682 308.9393 -12075.0471 -108.9213 456756.0368 -22.3518 -19.0593 SMD 3052500 -16.7044 -5.27137 -25.0633 0 0 -29.0789 PRESSURE: 3052500 -11172 35.1332 128.055 35.1332 -12229.9 105.606 133.312 95.3289 -13281.1 GPRESSURE: 3052500 849.079 26.3125 -16.4513 56.3236 250.883 121.214 82.3614 41.8887 -1197.92 PRESSAVG: 3052500 721.384 -12.1221 52.5249 -12.1221 324.713 -35.7035 57.8023 -40.3839 -1024.88 GPRESSAVG: 3052500 727.614 -20.8746 44.5625 -17.9106 326.74 -39.6971 69.9252 -23.9879 -1029.39 ENERGY: 3052500 6449.4084 12225.9149 4968.6942 249.6446 -113236.9825 1238.3119 1.4329 0.0000 35020.5499 -53083.0258 306.8283 -88103.5757 -52900.9288 308.4641 -12227.6886 -32.6511 455384.7403 7.0732 8.3218 SMD 3052600 -16.759 -5.27309 -24.7042 0 0 -154.179 PRESSURE: 3052600 -11052.1 -707.328 -7.6435 -707.328 -12086.9 78.6886 0.790883 67.2281 -12981 GPRESSURE: 3052600 1029.51 -490.853 68.3359 -312.69 391.411 -79.754 92.0267 1.22695 -910.111 PRESSAVG: 3052600 760.069 -107.215 64.0548 -107.215 324.142 -86.5479 70.8574 -98.5397 -1060.72 GPRESSAVG: 3052600 761.147 -106.582 62.0986 -109.547 319.447 -93.1557 65.3402 -98.0396 -1055.87 ENERGY: 3052600 6333.9889 12181.1535 4958.0440 246.6571 -113406.0445 1233.0086 1.6640 0.0000 35376.6909 -53074.8375 309.9486 -88451.5285 -52886.4011 309.2062 -12040.0053 170.2699 455224.4235 7.8309 8.2399 SMD 3052700 -16.7957 -5.22336 -24.7152 0 0 -150.709 PRESSURE: 3052700 -11103.1 -90.3558 53.7569 -90.3558 -12171 -108.3 72.6314 -109.607 -13781 GPRESSURE: 3052700 721.214 130.146 87.985 -159.473 -13.4469 -70.6158 145.327 -161.758 -1652.62 PRESSAVG: 3052700 713.229 -73.0214 13.4982 -73.0214 414.163 -42.0911 28.4674 -47.8689 -1161.43 GPRESSAVG: 3052700 714.546 -73.356 12.0971 -66.6438 411.077 -31.3809 51.1512 -57.8114 -1165.89 ENERGY: 3052700 6407.8511 12252.5253 4959.9472 236.5086 -113015.0784 902.8893 1.8999 0.0000 35161.5728 -53091.8843 308.0638 -88253.4571 -52906.2135 308.3854 -12351.7137 -314.9505 456853.5066 -11.3464 -13.4232 SMD 3052800 -17.5266 -4.72157 -24.6467 0 0 -174.849 PRESSURE: 3052800 -11454.7 87.7881 173.498 87.7881 -11168 -537.918 193.566 -530.68 -13322.4 GPRESSURE: 3052800 791.947 -105.304 182.015 23.8912 767.27 -472.095 49.2743 -303.762 -1176.17 PRESSAVG: 3052800 773.63 45.6145 23.9995 45.6145 303.494 -54.5147 43.5038 -53.7411 -1059.01 GPRESSAVG: 3052800 771.752 47.6631 23.393 33.1661 307.796 -46.5628 27.6897 -47.8632 -1049.64 ENERGY: 3052800 6301.0018 12226.9102 4986.0315 250.0131 -112953.4977 902.5391 1.4528 0.0000 35276.4636 -53009.0856 309.0704 -88285.5493 -52819.4700 308.8296 -11981.7183 127.6828 457228.1883 6.0379 9.9709 SMD 3052900 -17.7867 -4.45591 -25.0166 0 0 -46.6776 PRESSURE: 3052900 -11204.6 -79.4747 -31.1702 -79.4747 -11912.9 -74.0057 -15.2127 -71.159 -13395 GPRESSURE: 3052900 868.349 -63.7238 126.781 3.70966 47.3908 -246.407 199.21 -113.352 -1444.55 PRESSAVG: 3052900 803.451 -37.3051 62.0986 -37.3051 374.65 -107.455 80.0007 -101.94 -1136.98 GPRESSAVG: 3052900 798.125 -23.9721 64.595 -34.0403 374.711 -115.119 72.184 -105.449 -1143.22 ENERGY: 3052900 6446.3563 12230.7395 4978.2344 258.7403 -113181.5803 1030.8796 1.6066 0.0000 35274.0205 -52961.0030 309.0490 -88235.0235 -52765.7973 309.2102 -12170.8325 -176.2714 456074.5849 13.7054 9.8717 SMD 3053000 -17.6946 -4.37979 -24.7505 0 0 -139.467 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3053000 -10816.9 20.4651 -74.4673 20.4651 -11762 -104.549 -51.6782 -85.9524 -13429.7 GPRESSURE: 3053000 1166.01 -1.17584 -41.8336 168.125 368.702 -84.5639 1.65145 33.3444 -1471.39 PRESSAVG: 3053000 859.786 -22.2387 -11.4003 -22.2387 300.249 48.9644 18.1709 48.1226 -1224.29 GPRESSAVG: 3053000 860.849 -41.9367 -15.3708 -20.7245 303.542 44.6838 28.0588 53.2319 -1220.73 TIMING: 3053000 CPU: 41151.7, 0.0229854/step Wall: 41151.7, 0.0229854/step, 26.8546 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3053000 6330.0388 12096.8252 5019.0451 257.8088 -113172.3553 1051.9516 3.0829 0.0000 35417.2481 -52996.3548 310.3039 -88413.6029 -52805.6920 310.1849 -12002.8412 21.1069 455597.5413 -21.4179 -18.7798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3053000 WRITING COORDINATES TO DCD FILE AT STEP 3053000 WRITING COORDINATES TO RESTART FILE AT STEP 3053000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3053000 FINISHED WRITING RESTART VELOCITIES SMD 3053100 -17.6486 -4.33378 -24.8323 0 0 -111.42 PRESSURE: 3053100 -10769.4 45.2497 404.624 45.2497 -11380.9 -65.2948 431.748 -41.7409 -13161.9 GPRESSURE: 3053100 1088.89 58.4842 428.306 -17.9088 699.654 -31.3101 210.756 4.86228 -1111.54 PRESSAVG: 3053100 765.143 -37.1451 -74.0357 -37.1451 347.033 -95.0208 -47.5545 -76.396 -1143.09 GPRESSAVG: 3053100 768.931 -32.6799 -60.3328 -31.5864 354.366 -93.2531 -57.7586 -82.4979 -1141.47 ENERGY: 3053100 6419.5426 12348.1246 4976.1431 237.6427 -113518.5723 1347.6138 3.7539 0.0000 35181.3798 -53004.3720 308.2374 -88185.7517 -52822.5713 309.5161 -11770.7461 225.6670 455834.0594 -10.3047 -6.0590 SMD 3053200 -17.6302 -4.4871 -25.0955 0 0 -20.3264 PRESSURE: 3053200 -11807.9 165.315 -138.765 165.315 -11967.1 -54.53 -122.715 -42.0313 -13186.2 GPRESSURE: 3053200 426.412 -119.971 -222.71 -217.493 282.717 28.8434 -206.498 84.1548 -1015.17 PRESSAVG: 3053200 735.767 -25.0608 -109.828 -25.0608 258.029 -77.6769 -80.3502 -67.7797 -1079.76 GPRESSAVG: 3053200 745.087 -21.4421 -126.172 -32.9895 259.158 -74.6254 -64.4755 -60.0089 -1075.22 ENERGY: 3053200 6532.5047 12161.5324 4963.0299 262.9854 -113257.1833 1157.7598 1.6128 0.0000 35102.6588 -53075.0995 307.5477 -88177.7583 -52890.3297 309.8700 -12320.4151 -102.0121 455751.4475 -28.6554 -23.6592 SMD 3053300 -17.8281 -4.4377 -24.522 0 0 -219.898 PRESSURE: 3053300 -11857.6 252.919 -288.035 252.919 -12662.8 -266.589 -266.566 -256.227 -13499.2 GPRESSURE: 3053300 681.489 -34.2954 -408.668 132.193 -96.3988 -281.412 -373.158 -56.4114 -1170.1 PRESSAVG: 3053300 817.877 -3.75529 -110.359 -3.75529 311.395 9.24757 -81.6397 12.1682 -1083.1 GPRESSAVG: 3053300 804.49 -9.48199 -87.5268 -3.06544 306.853 13.7283 -96.347 14.24 -1087.26 ENERGY: 3053300 6494.3717 12033.6565 4956.0044 237.3567 -113113.9599 961.5594 1.6309 0.0000 35294.2054 -53135.1749 309.2259 -88429.3803 -52950.6095 309.3642 -12673.1970 -195.0040 456031.0355 15.3906 8.0274 SMD 3053400 -17.2278 -4.89013 -24.8671 0 0 -100.379 PRESSURE: 3053400 -11591.8 131.755 -522.4 131.755 -12359 242.182 -509.264 252.421 -13106.2 GPRESSURE: 3053400 743.138 -41.6694 -472.373 -42.7757 386.843 198.266 -425.468 69.1977 -759.403 PRESSAVG: 3053400 726.699 -37.2601 -146.746 -37.2601 284.612 -70.428 -129.907 -59.3064 -1057.01 GPRESSAVG: 3053400 731.989 -37.9245 -159.104 -34.104 282.747 -77.0345 -129.705 -55.2033 -1059.93 ENERGY: 3053400 6480.8060 12285.8829 4963.0721 247.5929 -113372.3130 1106.4129 1.4384 0.0000 35129.9955 -53157.1123 307.7872 -88287.1077 -52972.6907 308.7733 -12352.3336 123.5260 454682.5850 -15.2326 -15.0647 SMD 3053500 -17.0069 -4.78293 -24.8173 0 0 -117.994 PRESSURE: 3053500 -11659 -202.521 16.5817 -202.521 -11816.5 122.816 30.4315 136.991 -13269.3 GPRESSURE: 3053500 818.616 -84.6447 -5.17188 -211.633 694.081 109.335 -97.9593 78.2004 -904.669 PRESSAVG: 3053500 766.747 -37.0602 -57.3583 -37.0602 274.024 97.5167 -43.2379 105.946 -1000.56 GPRESSAVG: 3053500 754.326 -17.868 -58.7325 -27.8043 283.565 100.512 -34.5646 104.982 -1005.99 ENERGY: 3053500 6461.9568 12208.1051 5025.7396 271.6172 -113598.0038 1289.6730 1.5800 0.0000 35228.3426 -53110.9895 308.6488 -88339.3321 -52929.2850 309.4273 -12248.2346 202.6756 454971.2790 13.4037 10.6321 SMD 3053600 -17.2983 -4.38423 -24.8059 0 0 -122.326 PRESSURE: 3053600 -11945.7 -337.631 -167.543 -337.631 -12902.6 -14.5042 -151.745 -12.5481 -12906.8 GPRESSURE: 3053600 380.869 -324.052 -368.886 -402.595 -276.09 117.621 -175.29 166.005 -883.276 PRESSAVG: 3053600 796.604 -52.8668 8.10902 -52.8668 219.498 -48.2211 24.169 -39.7507 -993.458 GPRESSAVG: 3053600 803.449 -63.4327 8.32117 -53.5582 201.017 -46.8917 15.6583 -34.2239 -986.669 ENERGY: 3053600 6367.5279 12226.7153 4970.7489 241.7940 -113017.6194 850.5793 1.2666 0.0000 35192.4387 -53166.5486 308.3343 -88358.9873 -52980.0251 308.8700 -12585.0428 -259.4988 455046.8101 7.5479 5.9322 SMD 3053700 -17.4689 -4.36044 -24.6106 0 0 -190.498 PRESSURE: 3053700 -11118.6 206.092 136.885 206.092 -12233.5 140.704 152.707 136.686 -13271.2 GPRESSURE: 3053700 1089.56 272.798 197.193 74.4845 390.669 252.493 109.843 192.479 -1062.7 PRESSAVG: 3053700 807.826 -111.081 62.5392 -111.081 243.662 -4.87558 79.0815 -4.7267 -998.983 GPRESSAVG: 3053700 805.571 -103.076 67.2103 -118.331 255.066 -14.1956 80.5814 -19.9142 -1006.11 ENERGY: 3053700 6383.4087 12150.8458 4966.2545 254.3456 -113722.4610 1263.0755 0.8608 0.0000 35485.1043 -53218.5658 310.8984 -88703.6701 -53023.9528 309.5877 -12207.7247 139.1769 452779.4017 17.5020 18.1751 SMD 3053800 -17.5421 -4.43081 -24.8117 0 0 -120.989 PRESSURE: 3053800 -10901.9 35.4465 -130.329 35.4465 -12020.1 -438.357 -110.283 -438.315 -13012.4 GPRESSURE: 3053800 960.359 32.3469 -96.9081 162.77 341.323 -355.959 -25.8006 -302.524 -1121.94 PRESSAVG: 3053800 835.025 -10.3063 -57.4693 -10.3063 270.233 -111.379 -43.0473 -113.276 -1162.06 GPRESSAVG: 3053800 834.196 -24.2256 -55.9858 2.90311 268.433 -106.118 -43.8289 -119.093 -1151.74 ENERGY: 3053800 6253.9524 12171.3026 4994.2637 257.7947 -113287.1734 1166.2635 1.5974 0.0000 35216.5955 -53225.4038 308.5459 -88441.9992 -53036.9286 309.4744 -11978.1110 59.9149 454188.3452 -18.9328 -16.3707 SMD 3053900 -17.7984 -4.11825 -25.4824 0 -0 111.662 PRESSURE: 3053900 -11435.2 -306.528 -91.4676 -306.528 -11705.9 -140.258 -57.1928 -155.055 -13247.6 GPRESSURE: 3053900 790.8 -2.81323 -60.4237 -104.162 232.208 -171.179 1.56849 -170.956 -1307.28 PRESSAVG: 3053900 701.601 -88.1156 -75.9882 -88.1156 242.734 -120.331 -51.8618 -124.904 -1062.01 GPRESSAVG: 3053900 713.17 -79.0909 -89.0941 -108.616 240.063 -116.321 -43.2347 -124.23 -1071.68 ENERGY: 3053900 6393.3734 12195.1075 4980.2848 249.8777 -113343.9671 1116.5160 1.9845 0.0000 35048.5217 -53358.3016 307.0733 -88406.8233 -53175.2402 308.5222 -12129.5764 -94.7580 455037.0646 -39.2264 -39.4811 SMD 3054000 -17.6347 -4.63608 -25.2468 0 -0 29.4699 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3054000 -11465.4 -156.253 61.8565 -156.253 -12030.9 76.2741 80.4365 55.8679 -13216.6 GPRESSURE: 3054000 914.985 41.9066 165.286 203.655 172.984 -20.9958 55.7181 37.4542 -971.515 PRESSAVG: 3054000 885.046 -61.6183 -75.7567 -61.6183 225.711 -43.4926 -55.6586 -53.6368 -1106.15 GPRESSAVG: 3054000 879.721 -70.8738 -68.1199 -48.1101 230.081 -43.9906 -62.387 -52.7176 -1101.6 TIMING: 3054000 CPU: 41174.6, 0.0228833/step Wall: 41174.6, 0.0228833/step, 26.729 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3054000 6459.0393 12151.6808 4976.5324 246.8215 -113574.8414 1284.6337 2.6959 0.0000 35171.6926 -53281.7453 308.1525 -88453.4379 -53097.8656 308.4487 -12237.6167 38.8181 454443.5334 1.5359 2.7342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3054000 WRITING COORDINATES TO DCD FILE AT STEP 3054000 WRITING COORDINATES TO RESTART FILE AT STEP 3054000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3054000 FINISHED WRITING RESTART VELOCITIES SMD 3054100 -17.4692 -4.97054 -24.916 0 0 -85.7958 PRESSURE: 3054100 -11923.3 -95.9949 -235.23 -95.9949 -11967.7 100.727 -212.2 89.4037 -12984.6 GPRESSURE: 3054100 624.057 -116.339 47.921 -6.66894 244.989 25.8638 18.8153 29.015 -934.085 PRESSAVG: 3054100 690.226 -63.423 12.2971 -63.423 356.917 -16.446 32.7565 -34.0989 -1012.36 GPRESSAVG: 3054100 690.539 -56.7027 18.7598 -74.6444 350.529 -17.9349 34.1867 -17.8057 -1020.59 ENERGY: 3054100 6462.2547 12263.2220 4938.4411 231.0186 -113600.7747 1236.5164 2.7026 0.0000 35144.7734 -53321.8459 307.9166 -88466.6194 -53142.0480 309.4088 -12291.8372 -21.6796 455385.1684 11.5932 6.8277 SMD 3054200 -17.0727 -4.97441 -24.5531 0 0 -212.216 PRESSURE: 3054200 -11330.6 -349.194 193.862 -349.194 -12101.7 -73.0996 224 -80.6493 -12835.9 GPRESSURE: 3054200 1149.15 -31.0511 210.997 24.7824 437.844 6.24394 122.056 -178.159 -704.573 PRESSAVG: 3054200 706.072 -83.9057 42.7334 -83.9057 365.963 3.40826 68.204 -8.85189 -1059.09 GPRESSAVG: 3054200 711.803 -86.2459 29.7564 -71.0187 364.796 1.69922 58.8405 -27.8964 -1056.54 ENERGY: 3054200 6355.8220 12188.6625 5014.9205 235.0822 -113577.4255 1309.7360 2.8188 0.0000 35150.1784 -53320.2050 307.9640 -88470.3834 -53133.6678 308.8825 -12089.4067 294.1419 454597.3481 4.3142 6.6865 SMD 3054300 -17.0405 -5.09023 -24.7826 0 0 -132.838 PRESSURE: 3054300 -10942.2 -363.211 30.6902 -363.211 -11745.5 -143.574 53.6301 -143.107 -12910.6 GPRESSURE: 3054300 1098.81 -248.267 -196.712 -130.163 609.584 86.5669 -124.73 -172.201 -883.115 PRESSAVG: 3054300 831.028 -66.645 -21.9029 -66.645 268.001 -105.807 8.66984 -105.797 -1015.93 GPRESSAVG: 3054300 825.933 -52.5907 -13.8511 -64.0719 271.502 -105.953 9.23389 -96.5286 -1013.76 ENERGY: 3054300 6327.6221 12262.2743 5040.2248 247.7583 -113260.0724 961.5504 2.6161 0.0000 35112.1882 -53305.8382 307.6312 -88418.0264 -53121.4067 308.9118 -11866.1208 275.0915 454910.3313 27.7005 27.8902 SMD 3054400 -17.2187 -4.79402 -24.3991 0 0 -266.405 PRESSURE: 3054400 -11520.8 -149.239 335.643 -149.239 -11566.7 264.489 347.231 251.576 -13244.9 GPRESSURE: 3054400 847.218 -33.5189 270.825 -321.857 824.013 110.665 231.748 9.45113 -1083.27 PRESSAVG: 3054400 715.154 31.1725 71.7171 31.1725 243.567 -74.3388 88.4982 -83.5517 -1060.9 GPRESSAVG: 3054400 711.153 8.67555 62.2288 30.6761 234.624 -67.6821 102.309 -87.9337 -1060.67 ENERGY: 3054400 6441.7930 12138.9189 4967.2022 232.5363 -113710.1936 1264.6666 1.1602 0.0000 35256.4837 -53407.4328 308.8954 -88663.9165 -53222.1745 308.5212 -12110.7968 195.9864 453345.5630 -34.0610 -38.2977 SMD 3054500 -17.2153 -5.06455 -25.0461 0 0 -41.9875 PRESSURE: 3054500 -11695.1 -113.448 35.6513 -113.448 -12204.1 -124.29 49.3549 -135.98 -13894.8 GPRESSURE: 3054500 278.165 25.4261 -89.0661 -91.693 -22.3387 -148.528 18.9729 -231.86 -1623.28 PRESSAVG: 3054500 864.15 -105.995 38.3714 -105.995 390.016 -103.171 50.8334 -115.604 -1140.14 GPRESSAVG: 3054500 865.955 -96.0686 42.1684 -114.017 395.481 -104.396 46.7406 -103.702 -1142.83 ENERGY: 3054500 6416.0435 12208.0483 5018.8592 244.1588 -113396.9708 937.8968 1.1624 0.0000 35127.7236 -53443.0783 307.7673 -88570.8018 -53258.7210 309.0457 -12598.0019 -455.8168 453740.5290 38.0087 39.5357 SMD 3054600 -17.0664 -5.22627 -24.7406 0 0 -148.46 PRESSURE: 3054600 -11287 -129.967 505.981 -129.967 -12063.2 -71.0727 516.181 -76.6471 -13730.2 GPRESSURE: 3054600 687.758 -0.206202 -14.5044 -1.33914 72.2723 -52.7041 91.9666 -90.9649 -1394.26 PRESSAVG: 3054600 841.725 -0.380876 67.5702 -0.380876 359.702 -47.0518 80.4456 -52.9343 -1258.77 GPRESSAVG: 3054600 844.71 -2.52702 73.403 0.0815161 359.286 -54.3188 69.7748 -52.1442 -1254.75 ENERGY: 3054600 6376.3566 12240.0152 5034.3531 245.1294 -113472.3217 953.6708 1.0636 0.0000 35274.8920 -53346.8411 309.0567 -88621.7331 -53156.1347 308.6487 -12360.1514 -211.4093 454082.2603 -19.1148 -16.9162 SMD 3054700 -17.2156 -5.30022 -24.8621 0 0 -106.608 PRESSURE: 3054700 -11627.2 -84.1244 446.979 -84.1244 -11806.2 -212.296 461.333 -219.399 -13375.9 GPRESSURE: 3054700 656.061 -39.1606 258.795 64.3068 644.995 -17.1513 245.052 -163.762 -1075.08 PRESSAVG: 3054700 779.67 64.8837 162.615 64.8837 487.16 -85.9442 175.769 -94.6081 -1244.77 GPRESSAVG: 3054700 779.647 60.9504 159.559 61.265 491.731 -82.5473 176.602 -99.0992 -1243.38 ENERGY: 3054700 6434.1802 12240.7378 4998.2859 245.8175 -113447.6606 1173.7595 1.6866 0.0000 35059.6571 -53293.5361 307.1709 -88353.1932 -53108.4526 308.8905 -12269.7806 75.3249 454943.3012 7.3524 9.3336 SMD 3054800 -16.982 -5.28523 -25.2115 0 -0 14.4307 PRESSURE: 3054800 -10979.1 94.7479 38.1873 94.7479 -11969 -307.169 45.5724 -310.998 -12793.4 GPRESSURE: 3054800 1137.39 50.4316 86.8756 97.78 458.479 -61.4717 38.9341 -141.7 -592.022 PRESSAVG: 3054800 699.584 23.4114 73.2622 23.4114 428.946 -70.7815 84.6873 -77.557 -1133.3 GPRESSAVG: 3054800 698.068 28.665 84.6314 26.9406 429.911 -75.9907 91.5718 -72.1009 -1137.34 ENERGY: 3054800 6274.3904 12307.9508 5001.3775 247.6861 -113678.1464 1223.1848 1.7756 0.0000 35284.1437 -53337.6374 309.1377 -88621.7811 -53148.4040 308.8383 -11913.8193 334.6161 454546.6160 -1.5892 -3.1194 SMD 3054900 -16.6917 -4.81509 -24.9245 0 0 -85.6259 PRESSURE: 3054900 -11067.3 -4.43416 295.615 -4.43416 -11703.6 55.0324 306.776 50.3892 -12772.1 GPRESSURE: 3054900 1218.44 157.604 350.071 43.1911 684.055 246.606 320.745 140.439 -765.054 PRESSAVG: 3054900 762.192 -71.7717 41.6453 -71.7717 355.201 -45.4674 50.6816 -47.7406 -1239.57 GPRESSAVG: 3054900 755.545 -64.7183 33.7527 -74.664 358.843 -46.9876 56.6161 -49.2757 -1234.15 ENERGY: 3054900 6406.8588 12163.5031 4978.4092 257.8999 -113644.1616 1406.5459 1.8033 0.0000 35038.5970 -53390.5444 306.9864 -88429.1414 -53200.7271 308.4861 -11847.6660 379.1471 453637.3478 -40.7268 -39.9218 SMD 3055000 -16.5984 -4.58567 -25.415 0 -0 84.4328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3055000 -11667.8 -17.3664 226.136 -17.3664 -11701.4 183.01 239.763 178.48 -13444.9 GPRESSURE: 3055000 770.96 -180.738 167.536 -81.3558 534.114 129.243 85.1978 28.2878 -1237.83 PRESSAVG: 3055000 864.996 -39.5892 139.727 -39.5892 378.331 6.27244 153.405 -1.92941 -1254.19 GPRESSAVG: 3055000 877.917 -41.3813 145.559 -35.2809 374.815 12.353 142.249 -10.341 -1252.59 TIMING: 3055000 CPU: 41197.5, 0.0229519/step Wall: 41197.5, 0.0229519/step, 26.8027 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3055000 6466.8790 12228.6530 4934.1614 251.7140 -113541.8907 1142.1419 1.9133 0.0000 35204.8542 -53311.5738 308.4430 -88516.4280 -53129.7804 308.3342 -12271.3411 22.4132 453916.6392 -3.6208 0.0470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3055000 WRITING COORDINATES TO DCD FILE AT STEP 3055000 WRITING COORDINATES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART VELOCITIES SMD 3055100 -16.6986 -4.5367 -24.7521 0 0 -146.23 PRESSURE: 3055100 -11303.9 11.3617 220.622 11.3617 -12039.8 125.656 241.981 115.838 -13014.9 GPRESSURE: 3055100 854.043 31.1624 285.793 69.2662 281.37 -46.1926 434.983 29.7797 -921.864 PRESSAVG: 3055100 733.611 -79.5613 227.835 -79.5613 416.819 82.7694 245.201 75.1938 -1198.98 GPRESSAVG: 3055100 737.256 -88.2392 221.305 -84.9969 411.273 78.1269 243.564 80.8293 -1204.25 ENERGY: 3055100 6466.7507 12304.6766 4963.2313 232.4019 -113957.2278 1360.0859 2.2118 0.0000 35315.9050 -53311.9646 309.4160 -88627.8696 -53131.5027 309.3843 -12119.5289 71.1831 453301.6594 -16.1841 -18.5751 SMD 3055200 -17.1117 -5.35567 -24.4017 0 0 -268.301 PRESSURE: 3055200 -11851.5 -358.546 48.3849 -358.546 -12310.2 238.889 69.088 244.077 -13664.7 GPRESSURE: 3055200 340.487 -170.652 147.53 -28.7453 99.3022 213.816 16.1404 81.6184 -1376.55 PRESSAVG: 3055200 741.388 -80.1579 178.055 -80.1579 442.392 -69.8766 198.991 -73.2491 -1114.06 GPRESSAVG: 3055200 731.22 -74.2382 175.43 -79.6984 446.864 -63.2082 208.745 -78.5643 -1112.46 ENERGY: 3055200 6558.5606 12341.6876 4971.9583 226.0332 -113429.8497 1028.2512 2.4222 0.0000 34965.5938 -53335.3429 306.3468 -88300.9367 -53157.3735 309.0195 -12608.7975 -312.2541 454051.3985 23.2415 21.8750 LDB: ============= START OF LOAD BALANCING ============== 41209.7 LDB: ============== END OF LOAD BALANCING =============== 41209.7 SMD 3055300 -16.5289 -5.115 -24.8679 0 0 -106.695 PRESSURE: 3055300 -12248.8 -252.212 69.1806 -252.212 -12882.8 -6.02114 89.9262 -0.295185 -13656 GPRESSURE: 3055300 254.249 -75.8365 77.0263 -157.089 -328.505 -63.3989 78.5346 -123.635 -1493.25 PRESSAVG: 3055300 779.363 -70.451 149.254 -70.451 294.86 78.3482 171.328 82.0527 -1130.66 GPRESSAVG: 3055300 778.015 -63.2121 149.699 -73.179 304.651 65.6424 170.35 91.6707 -1127.9 ENERGY: 3055300 6460.7298 12267.4685 4991.5016 232.6171 -113319.7780 952.1880 1.7267 0.0000 35081.2958 -53332.2504 307.3605 -88413.5463 -53145.2585 308.5429 -12929.1908 -522.5026 455026.3032 -18.8139 -15.0766 LDB: ============= START OF LOAD BALANCING ============== 41212 LDB: TIME 41212 LOAD: AVG 1.50584 MAX 1.54485 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22412 LDB: TIME 41212 LOAD: AVG 1.50584 MAX 1.54485 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22412 LDB: ============== END OF LOAD BALANCING =============== 41212 SMD 3055400 -16.1317 -4.38319 -25.1353 0 0 -14.129 PRESSURE: 3055400 -11203.4 70.9302 91.8519 70.9302 -12147.7 -269.727 108.688 -263.454 -13125.7 GPRESSURE: 3055400 1171.78 -30.1245 48.2819 -129.501 354.089 -64.526 -32.4717 -14.87 -953.02 PRESSAVG: 3055400 846.099 -61.8064 72.8732 -61.8064 337.345 -34.0859 89.8216 -28.2325 -1110 GPRESSAVG: 3055400 852.444 -68.7245 74.2385 -59.5476 326.265 -23.7566 81.1269 -29.865 -1113.31 ENERGY: 3055400 6288.3366 12212.3537 5009.4593 259.1288 -113475.3442 1252.8080 1.4477 0.0000 35243.6253 -53208.1849 308.7827 -88451.8101 -53010.5134 308.1044 -12158.9237 190.9488 455315.8562 24.4811 21.8012 SMD 3055500 -16.3618 -4.51954 -25.0093 0 0 -58.2517 PRESSURE: 3055500 -11646.6 -104.304 -124.449 -104.304 -12232.2 -277.656 -103.817 -266.287 -13645.8 GPRESSURE: 3055500 554.148 -196.904 -145.891 94.6329 -176.371 -341.865 -39.3363 -185.505 -1349.85 PRESSAVG: 3055500 982.213 -78.7409 84.3005 -78.7409 229.622 -3.56641 102.978 3.18532 -1136.95 GPRESSAVG: 3055500 976.83 -71.3943 86.5052 -83.2773 221.294 -5.31144 98.7131 3.99558 -1132.98 ENERGY: 3055500 6404.8623 12281.2562 5001.6895 228.8274 -113392.9535 1061.3740 2.7666 0.0000 35243.0736 -53169.1039 308.7779 -88412.1775 -52982.8342 308.6301 -12508.2067 -324.0237 455902.5726 24.9630 21.7148 SMD 3055600 -17.0449 -4.64147 -24.5856 0 0 -205.813 PRESSURE: 3055600 -11584.1 -375.758 235.008 -375.758 -12478.6 395.451 252.675 396.499 -13597.2 GPRESSURE: 3055600 831.494 -104.546 103.063 -132.64 -107.015 232.582 263.841 188.721 -1410.23 PRESSAVG: 3055600 911.577 -97.367 14.2809 -97.367 299.406 -72.0822 34.0378 -67.7753 -1177.56 GPRESSAVG: 3055600 910.483 -105.472 15.8737 -81.5897 314.881 -83.5823 32.8082 -65.9325 -1183.7 ENERGY: 3055600 6535.5378 12344.5765 5033.7064 233.5085 -113574.0858 1238.1636 1.7742 0.0000 35056.4165 -53130.4024 307.1425 -88186.8189 -52951.5666 309.1424 -12553.3092 -228.5823 454522.4416 11.1418 13.8864 SMD 3055700 -17.7295 -4.7104 -24.4949 0 0 -237.659 PRESSURE: 3055700 -10943.5 -170.836 -342.224 -170.836 -11310.7 -6.58313 -326.616 -3.52755 -12119.4 GPRESSURE: 3055700 1346.07 -32.1062 -334.678 -98.8389 715.375 62.2712 -232.186 40.2862 79.1371 PRESSAVG: 3055700 819.322 -58.4472 102.591 -58.4472 252.366 8.15067 118.604 10.0067 -1142.73 GPRESSAVG: 3055700 823.707 -54.8332 95.2098 -66.8732 244.72 18.7387 128.018 8.48258 -1138.11 ENERGY: 3055700 6451.5281 12248.4009 4981.8501 239.0519 -113576.5646 1413.3765 1.4484 0.0000 35087.8757 -53153.0331 307.4181 -88240.9087 -52973.2559 307.9601 -11457.8517 713.5268 455080.4909 -23.6814 -23.2281 SMD 3055800 -17.3102 -4.49948 -24.7711 0 0 -142.067 PRESSURE: 3055800 -11316.6 -311.624 -10.885 -311.624 -12475.9 -32.8797 2.2332 -19.8912 -13670.2 GPRESSURE: 3055800 943.821 -186.427 131.18 -78.2609 19.466 -34.2834 24.581 -32.1385 -1277.82 PRESSAVG: 3055800 817.47 -87.4482 95.2884 -87.4482 256.322 14.7999 108.534 23.1401 -1120.82 GPRESSAVG: 3055800 816.251 -90.6302 92.9049 -96.9759 255.75 16.6975 112.903 14.8382 -1118.68 ENERGY: 3055800 6464.4229 12242.8971 5014.3102 261.1593 -113597.5386 1222.0045 1.9208 0.0000 35084.1675 -53306.6563 307.3857 -88390.8238 -53112.8333 308.1388 -12487.5745 -104.8428 454909.4856 -15.6771 -15.5608 SMD 3055900 -16.9297 -4.56388 -24.868 0 0 -108.743 PRESSURE: 3055900 -11585.7 -534.512 242.249 -534.512 -12271 -110.924 255.687 -99.4605 -13306.8 GPRESSURE: 3055900 827.486 -136.536 204.385 -99.1331 432.669 -198.607 262.246 -91.3369 -1014.48 PRESSAVG: 3055900 898.206 -198.878 134.118 -198.878 300.437 59.4299 146.605 70.9341 -1216.06 GPRESSAVG: 3055900 888.802 -194.331 140.361 -185.647 310.704 57.0982 146.805 72.7637 -1221.56 ENERGY: 3055900 6423.5658 12216.5875 4942.2299 225.9881 -113589.5267 1287.8353 2.5239 0.0000 35248.3269 -53242.4693 308.8239 -88490.7962 -53057.5729 308.9779 -12387.8674 81.8903 454944.8541 -5.8065 -7.3516 SMD 3056000 -16.7124 -4.67176 -24.9479 0 0 -81.3355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3056000 -11136.5 -350.557 358.093 -350.557 -11783.3 189.62 369.838 196.572 -13869.8 GPRESSURE: 3056000 886.937 -242.61 83.6265 -237.132 490.607 141.61 166.416 175.318 -1508.17 PRESSAVG: 3056000 897.612 -171.008 77.738 -171.008 444.764 91.2691 90.449 98.8749 -1281.83 GPRESSAVG: 3056000 902.866 -172.839 84.104 -173.323 432.902 94.4033 79.4695 99.6704 -1280.7 TIMING: 3056000 CPU: 41220.4, 0.0229195/step Wall: 41220.4, 0.0229195/step, 26.7586 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3056000 6355.5311 12288.0940 4996.5892 234.8667 -113715.1304 1250.2994 1.8169 0.0000 35363.4474 -53224.4858 309.8325 -88587.9331 -53037.4999 308.3782 -12263.2002 -43.5413 455118.4832 20.1819 18.3566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3056000 WRITING COORDINATES TO DCD FILE AT STEP 3056000 WRITING COORDINATES TO RESTART FILE AT STEP 3056000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3056000 FINISHED WRITING RESTART VELOCITIES SMD 3056100 -16.6485 -4.73609 -24.5307 0 0 -226.62 PRESSURE: 3056100 -11287.1 -616.97 -19.8127 -616.97 -12156.3 2.69486 -10.2495 11.1381 -13815.9 GPRESSURE: 3056100 882.859 -402.824 78.2213 -274.529 209.852 193.066 169.844 71.4915 -1428.63 PRESSAVG: 3056100 804.408 -155.13 106.026 -155.13 313.359 -8.72032 116.467 -0.0284059 -1183.93 GPRESSAVG: 3056100 811.318 -151.587 94.1256 -157.866 321.896 -7.63209 121.146 -5.13917 -1184.23 ENERGY: 3056100 6324.8889 12242.2886 4989.9930 246.8312 -113546.2991 1169.0464 1.3511 0.0000 35253.7289 -53318.1710 308.8712 -88571.8999 -53131.3367 308.7530 -12419.7596 -111.9738 454864.7363 -22.0547 -17.0069 SMD 3056200 -16.499 -5.02765 -24.5622 0 0 -216.019 PRESSURE: 3056200 -11148.5 -652.278 -96.8254 -652.278 -11507.8 -55.698 -81.5565 -53.2796 -13301.8 GPRESSURE: 3056200 1099.12 -15.252 149.867 -222.373 978.495 -141.352 88.6985 140.497 -1167.93 PRESSAVG: 3056200 838.635 -162.479 74.1776 -162.479 422.863 116.434 87.6537 121.609 -1218.38 GPRESSAVG: 3056200 834.502 -171.374 82.8903 -154.623 409.923 117.986 86.5408 121.365 -1206.52 ENERGY: 3056200 6362.0024 12192.1751 4984.5299 253.1506 -113876.8842 1366.8812 2.0364 0.0000 35421.3143 -53294.7943 310.3395 -88716.1086 -53110.8513 308.7414 -11986.0168 303.2294 454362.8357 14.3738 12.6360 SMD 3056300 -16.9174 -4.95011 -24.919 0 0 -92.3909 PRESSURE: 3056300 -11661.2 -685.555 96.1896 -685.555 -12368.6 -31.4592 114.504 -29.7699 -13267.1 GPRESSURE: 3056300 758.646 -332.461 87.6886 -83.684 44.6182 38.3252 190.467 55.7803 -1349.05 PRESSAVG: 3056300 810.79 -129.927 136.331 -129.927 377.057 -23.942 150.993 -20.3332 -1206.16 GPRESSAVG: 3056300 813.516 -121.209 140.208 -136.96 377.251 -32.0384 153.11 -25.3488 -1216.16 ENERGY: 3056300 6387.8761 12303.0694 5065.3723 254.6875 -113708.5594 1283.8869 2.9379 0.0000 35071.7850 -53338.9444 307.2772 -88410.7293 -53155.9878 309.1033 -12432.3103 -181.9302 454944.3801 -6.1047 -8.4629 SMD 3056400 -17.289 -4.73989 -25.0893 0 0 -33.6101 PRESSURE: 3056400 -11425.7 -405.922 112.896 -405.922 -11575.8 42.5924 129.31 52.3877 -13262 GPRESSURE: 3056400 937.524 -93.0105 39.4875 -89.2019 566.636 35.5194 186.467 125.032 -919.381 PRESSAVG: 3056400 827.378 -223.146 120.711 -223.146 404.312 -28.5515 137.768 -21.7087 -1205.4 GPRESSAVG: 3056400 823.732 -225.791 112.521 -223.49 412.579 -12.2051 130.533 -13.5171 -1202.18 ENERGY: 3056400 6359.7211 12269.5648 5062.9314 241.6593 -113437.9635 1083.8406 2.1079 0.0000 35105.5564 -53312.5820 307.5731 -88418.1384 -53119.1211 308.3096 -12087.8666 194.9264 454466.6698 8.7643 11.3754 SMD 3056500 -17.331 -5.03208 -24.828 0 0 -124.722 PRESSURE: 3056500 -11751.4 -296.729 -40.5158 -296.729 -11598.2 -97.7405 -23.6981 -87.3869 -13932.8 GPRESSURE: 3056500 510.689 -231.272 -22.0746 -207.269 326.073 -167.521 -30.3332 -134.144 -1646.56 PRESSAVG: 3056500 809.617 -147.293 131.39 -147.293 394.132 16.2208 145.248 26.7777 -1181.91 GPRESSAVG: 3056500 807.942 -150.422 134.362 -155.495 403.172 10.9686 147.177 19.3981 -1186.61 ENERGY: 3056500 6310.2319 12220.9332 5082.3030 231.6168 -113373.0445 1060.4319 1.7870 0.0000 35208.0932 -53257.6475 308.4714 -88465.7407 -53070.0899 307.9333 -12427.4916 -269.9327 454225.5588 7.2811 8.1680 SMD 3056600 -17.494 -4.785 -25.0288 0 0 -55.2987 PRESSURE: 3056600 -11793.3 -141.766 185.89 -141.766 -11817.4 -207.552 194.134 -193.382 -13072.6 GPRESSURE: 3056600 768.294 -34.7117 185.359 -166.441 698.315 -174.084 39.5495 -113.687 -744.352 PRESSAVG: 3056600 705.549 -152.068 145.239 -152.068 395.466 -32.5892 157.149 -18.944 -1110.88 GPRESSAVG: 3056600 704.887 -165.969 142.845 -139.124 388.601 -45.9345 155.586 -9.96156 -1105.88 ENERGY: 3056600 6436.9868 12157.4820 5016.6601 249.7093 -113200.8896 919.4156 1.3063 0.0000 35144.4577 -53274.8718 307.9139 -88419.3295 -53091.6131 308.1502 -12227.7519 240.7520 454865.7916 -3.2882 -4.1298 SMD 3056700 -17.65 -4.86849 -24.6413 0 0 -190.261 PRESSURE: 3056700 -11557.9 -89.0751 364.286 -89.0751 -12063.5 51.3921 376.573 59.3862 -13669.5 GPRESSURE: 3056700 695.362 -229.176 4.05466 -314.639 287.899 -90.5418 40.9567 -38.3183 -1349.97 PRESSAVG: 3056700 723.54 -124.536 4.03977 -124.536 421.033 -119.974 12.8447 -109.476 -1085.46 GPRESSAVG: 3056700 718.547 -99.2301 6.73892 -139.939 416.638 -117.369 20.0772 -109.074 -1087.43 ENERGY: 3056700 6318.8317 12250.3439 5005.5873 258.7122 -113277.4066 998.3392 1.8713 0.0000 35235.8130 -53207.9080 308.7143 -88443.7210 -53026.6593 308.8699 -12430.2848 -122.2363 455373.3044 19.7034 15.9187 SMD 3056800 -17.7469 -4.67935 -24.4632 0 0 -252.503 PRESSURE: 3056800 -11379.3 192.943 -33.9314 192.943 -12217.8 355.449 -23.5183 360.534 -13085.1 GPRESSURE: 3056800 703.981 -178.867 -172.554 10.1258 193.106 242.764 -174.896 174.364 -754.918 PRESSAVG: 3056800 778.378 -144.122 89.2542 -144.122 330.253 -104.852 100.217 -98.4466 -1133.51 GPRESSAVG: 3056800 769.107 -147.945 86.8513 -139.378 333.959 -103.355 103.737 -91.3434 -1133.76 ENERGY: 3056800 6355.2536 12186.1339 5084.3910 258.3344 -113507.1890 1154.6271 1.1391 0.0000 35293.4250 -53173.8848 309.2190 -88467.3097 -52989.9535 309.1304 -12227.3991 47.3897 455408.1745 -8.2943 -10.2306 SMD 3056900 -17.8079 -4.46756 -24.6953 0 0 -172.192 PRESSURE: 3056900 -10422.8 61.005 51.9631 61.005 -11654.7 -142.388 63.6697 -137.792 -12974.3 GPRESSURE: 3056900 1571.63 12.8552 -160.556 -12.9053 785.118 -15.4695 31.9887 -106.128 -743.545 PRESSAVG: 3056900 810.675 -64.2087 65.2915 -64.2087 355.389 -12.8928 75.742 -7.45478 -1112.51 GPRESSAVG: 3056900 821.636 -62.0547 66.7651 -65.3614 354.569 7.50936 69.6247 -28.5935 -1112.22 ENERGY: 3056900 6424.2892 12210.1346 5038.8311 253.2827 -113625.3581 1489.8456 0.8310 0.0000 35098.6343 -53109.5096 307.5124 -88208.1439 -52923.7142 308.8286 -11683.8984 537.7335 454905.9153 17.8518 21.3296 SMD 3057000 -17.4394 -4.57473 -24.99 0 0 -70.1638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3057000 -11147.7 12.2374 249.08 12.2374 -12440.5 -182.97 262.773 -172.659 -13214.5 GPRESSURE: 3057000 772.182 18.1274 196.37 87.3803 -161.884 -151.702 304.512 36.6653 -1096.7 PRESSAVG: 3057000 885.742 -107.674 79.8772 -107.674 211.422 1.09918 91.3805 8.50333 -1121.93 GPRESSAVG: 3057000 892.893 -110.581 75.955 -102.723 208.787 -12.9105 92.0789 34.8133 -1125.23 TIMING: 3057000 CPU: 41243.5, 0.023111/step Wall: 41243.5, 0.023111/step, 26.9757 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3057000 6378.9162 12246.4195 4978.4058 240.9851 -113302.7774 1257.1379 1.6561 0.0000 35186.0116 -53013.2452 308.2779 -88199.2567 -52830.7530 309.4120 -12267.5604 -162.1344 456009.2968 -8.2548 -7.8484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3057000 WRITING COORDINATES TO DCD FILE AT STEP 3057000 WRITING COORDINATES TO RESTART FILE AT STEP 3057000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3057000 FINISHED WRITING RESTART VELOCITIES SMD 3057100 -17.2042 -4.33095 -24.5712 0 0 -216.024 PRESSURE: 3057100 -10760.2 -171.449 56.2727 -171.449 -12090.7 89.8931 67.0433 85.1514 -12943.9 GPRESSURE: 3057100 1115.15 -36.306 -23.2788 -100.989 163.067 164.241 159.475 165.616 -935.208 PRESSAVG: 3057100 960.396 -41.2696 100.552 -41.2696 223.194 41.8543 113.996 43.9407 -1101.67 GPRESSAVG: 3057100 950.822 -52.3536 110.177 -29.402 226.208 27.6141 108.3 37.1037 -1101.65 ENERGY: 3057100 6327.7631 12212.6409 5031.9452 260.4007 -113429.7273 1226.5729 1.2983 0.0000 35340.1821 -53028.9242 309.6287 -88369.1063 -52849.1961 309.3211 -11931.5868 114.3371 455977.4082 27.3077 25.1256 SMD 3057200 -17.0737 -5.10143 -24.8072 0 0 -134.37 PRESSURE: 3057200 -11931.7 -244.084 254.465 -244.084 -12091.8 -255.195 258.477 -259.784 -13389.3 GPRESSURE: 3057200 417.51 -83.6922 171.702 -85.2969 15.942 -185.38 123.282 -223.789 -1278.56 PRESSAVG: 3057200 965.684 -138.439 100.266 -138.439 219.155 -54.3448 107.882 -57.4411 -1134.13 GPRESSAVG: 3057200 975.107 -138.825 100.459 -143.361 219.792 -47.7423 117.664 -58.8719 -1140.12 ENERGY: 3057200 6481.9589 12184.0826 5035.7355 260.9097 -113474.2961 1284.8349 0.7809 0.0000 35248.1130 -52977.8805 308.8220 -88225.9936 -52792.7640 310.4065 -12470.9220 -281.7039 456047.8191 16.9042 18.2600 SMD 3057300 -17.0601 -4.71916 -24.8411 0 0 -122.941 PRESSURE: 3057300 -11574.2 -203.023 746.402 -203.023 -11841.8 200.587 754.09 189.907 -13263.7 GPRESSURE: 3057300 677.691 -60.4 656.211 -208.962 450.463 77.9733 420.258 124.599 -1240.43 PRESSAVG: 3057300 853.342 -127.441 257.408 -127.441 320.98 69.8466 264.04 62.2064 -1128.79 GPRESSAVG: 3057300 855.632 -117.054 252.428 -137.441 327.128 75.9211 263.469 62.9628 -1133.91 ENERGY: 3057300 6427.4377 12148.5683 4986.9645 237.5282 -113155.6704 1046.3820 1.3415 0.0000 35292.2599 -53015.1883 309.2088 -88307.4481 -52833.0072 309.3227 -12226.5745 -37.4250 456025.1961 15.1775 16.2829 SMD 3057400 -16.9652 -4.7138 -25.0907 0 0 -36.5838 PRESSURE: 3057400 -11203.4 60.8086 197.043 60.8086 -11859.8 -424.35 207.418 -430.643 -13355.8 GPRESSURE: 3057400 1055.47 152.591 226.361 3.06044 416.867 -281.069 12.0588 -71.0865 -1028.77 PRESSAVG: 3057400 881.366 -46.6891 205.38 -46.6891 288.833 -44.7714 211.815 -54.1955 -1169.76 GPRESSAVG: 3057400 869.659 -64.7394 208.381 -41.1324 285.065 -44.5882 207.276 -57.8787 -1163.74 ENERGY: 3057400 6319.6449 12222.2926 5047.8739 230.1114 -113448.5662 1297.1379 0.9459 0.0000 35320.3513 -53010.2083 309.4550 -88330.5596 -52820.9729 309.7520 -12139.6588 147.8558 456576.9267 0.1447 -3.0053 SMD 3057500 -17.0308 -4.78958 -24.8129 0 0 -133.441 PRESSURE: 3057500 -11801.1 -120.391 -54.6277 -120.391 -12031.9 40.8126 -47.1676 33.1758 -13662.4 GPRESSURE: 3057500 739.579 -244.872 161.207 -123.355 357.253 -96.1259 61.7785 92.6814 -1652.24 PRESSAVG: 3057500 789.773 -51.4132 133.394 -51.4132 457.297 -78.992 141.96 -86.2988 -1312.96 GPRESSAVG: 3057500 793.073 -38.4987 137.73 -53.7814 452.326 -79.1644 143.763 -77.4931 -1301.04 ENERGY: 3057500 6457.8803 12208.0918 5036.3475 256.3878 -113248.3532 1186.2026 0.9286 0.0000 35135.8975 -52966.6171 307.8389 -88102.5145 -52784.5247 309.7045 -12498.4406 -185.1378 456649.3300 -21.9647 -18.5482 SMD 3057600 -17.1718 -4.64363 -25.2804 0 -0 28.6149 PRESSURE: 3057600 -10878.9 -150.154 -80.2178 -150.154 -12265.3 101.61 -78.2074 92.3608 -13485.1 GPRESSURE: 3057600 1276.74 200.702 17.263 203.253 190.334 56.8031 -209.509 -1.6693 -1295.8 PRESSAVG: 3057600 793.777 -57.5011 60.0928 -57.5011 406.678 -47.4027 66.917 -54.0525 -1069.54 GPRESSAVG: 3057600 798.505 -60.2319 42.7302 -54.7297 401.574 -42.7272 68.7012 -63.5804 -1078.07 ENERGY: 3057600 6444.5819 12133.4069 5039.0629 250.6881 -113210.8362 1117.0527 0.6892 0.0000 35225.3600 -52999.9947 308.6227 -88225.3546 -52805.6343 309.4912 -12209.7869 57.0923 456098.6751 43.6397 40.6694 SMD 3057700 -16.847 -4.40429 -25.2666 0 -0 23.4685 PRESSURE: 3057700 -11084.1 -158.33 33.8091 -158.33 -11684.2 -270.706 34.5918 -284.512 -14018.3 GPRESSURE: 3057700 1157.73 -94.9754 302.946 28.4256 667.517 -116.675 127.924 -150.896 -1721.44 PRESSAVG: 3057700 848.301 18.6731 108.096 18.6731 354.316 -91.4694 113.574 -103.093 -1221.16 GPRESSAVG: 3057700 849.035 14.1321 110.545 9.51333 349.388 -81.4212 105.938 -104.965 -1223.19 ENERGY: 3057700 6300.8410 12257.8824 4989.5261 240.7656 -113353.0414 1274.1861 0.7139 0.0000 35271.4990 -53017.6272 309.0269 -88289.1262 -52832.1571 309.4876 -12262.2120 34.6015 456167.8365 -6.1795 -8.2562 SMD 3057800 -16.891 -4.76366 -25.3549 0 -0 53.8103 PRESSURE: 3057800 -10637.8 147.814 15.2538 147.814 -11104.3 -155.7 17.6805 -167.258 -12397 GPRESSURE: 3057800 1482.8 308.028 47.1857 232.15 1043.09 63.1449 -29.2228 168.676 -354.777 PRESSAVG: 3057800 808.425 -14.4503 108.004 -14.4503 412.241 -54.3581 108.284 -65.9353 -1132.96 GPRESSAVG: 3057800 802.285 -18.557 108.477 -1.20116 418.957 -65.6801 106.384 -54.9371 -1129.72 ENERGY: 3057800 6370.3103 12249.0598 4996.2881 249.3458 -113710.5754 1423.6152 0.8536 0.0000 35365.0858 -53056.0169 309.8469 -88421.1027 -52867.2177 309.8027 -11379.7196 723.7057 453860.3120 29.2367 30.5068 SMD 3057900 -17.2731 -5.21067 -24.6908 0 0 -177.247 PRESSURE: 3057900 -11396.5 -91.2138 223.064 -91.2138 -11396.2 -168.513 227.414 -192.494 -13488.4 GPRESSURE: 3057900 761.575 -38.7262 177.045 9.051 401.298 48.0724 437.65 123.527 -1267.06 PRESSAVG: 3057900 782.574 -54.1478 124.374 -54.1478 454.558 -93.5156 131.442 -112.002 -1203.58 GPRESSAVG: 3057900 781.85 -52.181 130.884 -62.1505 455.081 -99.5083 125.416 -106.806 -1204.53 ENERGY: 3057900 6358.5371 12312.6621 5072.1764 259.8087 -113523.8048 1127.8719 1.2318 0.0000 35273.3174 -53118.1994 309.0429 -88391.5168 -52933.2705 309.1301 -12093.6784 -34.7296 454670.8135 11.1828 10.7998 SMD 3058000 -17.2719 -5.5572 -24.7751 0 0 -148.292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3058000 -11256.9 52.3687 283.715 52.3687 -11395.1 -219.295 294.102 -246.413 -13462.4 GPRESSURE: 3058000 608.717 66.8793 181.665 -9.20692 814.937 -111.557 222.797 -50.1822 -1088.62 PRESSAVG: 3058000 701.762 -37.0593 20.8956 -37.0593 432.247 -83.503 25.2607 -108.538 -1122.63 GPRESSAVG: 3058000 705.19 -38.9004 13.755 -27.2104 438.115 -74.5237 30.8684 -118.109 -1113.29 TIMING: 3058000 CPU: 41266.7, 0.0231237/step Wall: 41266.7, 0.0231237/step, 26.9841 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3058000 6376.9042 12235.9963 5083.7326 240.4763 -113210.6753 1006.6413 1.8772 0.0000 35146.5303 -53118.5171 307.9320 -88265.0474 -52929.9942 309.4839 -12038.1350 111.6787 455042.4348 3.7933 10.0064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3058000 WRITING COORDINATES TO DCD FILE AT STEP 3058000 WRITING COORDINATES TO RESTART FILE AT STEP 3058000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3058000 FINISHED WRITING RESTART VELOCITIES SMD 3058100 -16.8355 -5.29882 -24.7866 0 0 -144.672 PRESSURE: 3058100 -12133 10.2953 189.627 10.2953 -11477.4 -353.404 194.82 -380.835 -13159.9 GPRESSURE: 3058100 289.777 20.9738 -38.1742 -172.076 745.046 -81.6426 103.794 -112.454 -1023.71 PRESSAVG: 3058100 630.143 61.5984 45.1192 61.5984 432.781 -77.3614 54.5266 -105.27 -1003.28 GPRESSAVG: 3058100 638.459 67.5559 49.7716 46.7202 425.183 -87.1852 61.1407 -102.092 -1004.38 ENERGY: 3058100 6388.4000 12210.8831 5085.9972 234.4880 -113384.7349 1089.1383 2.1802 0.0000 35180.6225 -53193.0256 308.2307 -88373.6481 -53007.7696 309.2967 -12256.7649 3.7056 454747.5393 19.8812 19.7532 SMD 3058200 -16.8469 -5.15275 -24.6175 0 0 -203.764 PRESSURE: 3058200 -11957 398.603 49.2821 398.603 -12049.2 59.0714 50.8045 34.4661 -13270.7 GPRESSURE: 3058200 364.115 193.726 -152.115 134.849 335.501 69.1853 -100.864 160.843 -988.547 PRESSAVG: 3058200 729.891 66.7811 -24.0284 66.7811 298.637 76.0151 -22.0001 51.6745 -1054.28 GPRESSAVG: 3058200 719.358 59.2628 -19.3637 66.3423 303.139 79.1438 -34.5221 38.7541 -1060.41 ENERGY: 3058200 6462.2618 12121.3943 5038.4659 238.0716 -113107.8256 896.9984 1.9215 0.0000 35177.9787 -53170.7334 308.2076 -88348.7120 -52987.8932 308.7623 -12425.6464 -96.3100 454570.0842 -8.5854 -12.6381 SMD 3058300 -17.2773 -5.78917 -24.7857 0 0 -145.649 PRESSURE: 3058300 -11716.1 155.726 110.04 155.726 -12562.8 -43.7076 116.705 -59.9838 -13734.7 GPRESSURE: 3058300 496.215 -68.8102 31.8984 -68.8525 -169.86 -20.4605 -45.3678 -127.189 -1545.91 PRESSAVG: 3058300 715.499 115.517 -40.4483 115.517 403.022 14.8586 -36.471 -5.92439 -1144.4 GPRESSAVG: 3058300 722.371 111.266 -45.5226 124.897 404.287 13.2909 -29.6047 5.78272 -1147.75 ENERGY: 3058300 6448.8912 12222.3425 5017.3819 241.5241 -113249.8072 916.2927 1.5444 0.0000 35256.5262 -53145.3041 308.8958 -88401.8303 -52960.5326 309.3348 -12671.2103 -406.5191 454924.4793 -8.6275 -7.0321 SMD 3058400 -16.8742 -5.81888 -24.4832 0 0 -251.08 PRESSURE: 3058400 -11543.7 198.258 95.4645 198.258 -12380.7 -21.3331 111.71 -40.0161 -13195.9 GPRESSURE: 3058400 644.934 -64.3256 33.2642 -42.6579 236.768 -49.469 32.5922 -91.1981 -1353.78 PRESSAVG: 3058400 734.89 -47.7381 -48.5529 -47.7381 348.348 -29.2203 -37.3196 -47.7041 -1014.5 GPRESSAVG: 3058400 732.202 -24.3102 -37.4027 -59.1359 349.05 -32.0641 -29.5866 -46.1623 -1018.58 ENERGY: 3058400 6443.9935 12174.4677 5036.1153 230.3899 -113184.9361 1020.8830 2.9075 0.0000 35173.3854 -53102.7938 308.1673 -88276.1792 -52921.0744 308.9039 -12373.4101 -157.3607 454929.7434 22.9122 20.8891 SMD 3058500 -17.1443 -5.86847 -24.6473 0 0 -194.441 PRESSURE: 3058500 -11401.7 104.273 136.671 104.273 -11869.1 51.7872 155.572 44.8483 -13512 GPRESSURE: 3058500 652.377 120.538 251.583 39.618 485.75 -72.1674 267.53 -92.1908 -1323.33 PRESSAVG: 3058500 827.548 144.571 -7.6564 144.571 301.122 -36.238 8.54204 -49.4753 -1152.83 GPRESSAVG: 3058500 821.72 137.284 -24.6216 148.741 287.811 -29.4931 15.461 -57.2646 -1144.82 ENERGY: 3058500 6350.0510 12156.6086 5013.2945 241.2930 -113203.7188 1140.7159 1.8080 0.0000 35223.6892 -53076.2585 308.6081 -88299.9478 -52891.2095 309.1678 -12260.9628 -61.7350 454580.3567 -8.0533 -11.7629 SMD 3058600 -17.1494 -5.67816 -24.482 0 0 -252.217 PRESSURE: 3058600 -11077.5 -440.773 -551.19 -440.773 -11384.3 -226.931 -536.723 -227.3 -12217.9 GPRESSURE: 3058600 1104.61 -209.33 -228.588 -257.51 698.331 -170.392 -176.088 -341.683 -451.669 PRESSAVG: 3058600 673.301 -28.1768 -64.0568 -28.1768 370.979 -4.87004 -46.0931 -5.77801 -1104.91 GPRESSAVG: 3058600 674.646 -19.8179 -53.54 -29.0911 387.885 -9.54543 -52.9309 2.61227 -1109.07 ENERGY: 3058600 6386.9174 12183.1149 5051.6392 239.8104 -113719.3703 1487.7141 1.4454 0.0000 35270.8105 -53097.9185 309.0209 -88368.7290 -52911.6990 309.0887 -11559.8936 450.4240 454735.1364 -20.2093 -15.5135 SMD 3058700 -17.7532 -4.58968 -24.7567 0 0 -157.136 PRESSURE: 3058700 -11869.4 -172.407 -179.583 -172.407 -12182.1 203.215 -162.176 207.973 -13257.4 GPRESSURE: 3058700 602.029 -44.1309 -1.36478 -59.6446 -10.1334 201.363 -23.0442 228.763 -1500.73 PRESSAVG: 3058700 801.064 -69.3869 -6.60004 -69.3869 298.474 23.8197 10.043 28.4524 -1073.56 GPRESSAVG: 3058700 805.553 -78.2877 -10.6742 -65.6341 296.015 21.8476 3.78139 26.9377 -1067.46 ENERGY: 3058700 6376.2512 12296.3711 5008.9826 248.1994 -113277.4320 1091.8078 2.3154 0.0000 35282.3417 -52971.1628 309.1219 -88253.5045 -52781.4089 308.8268 -12436.2941 -302.9462 455635.8061 8.6587 11.3702 SMD 3058800 -17.6882 -4.45061 -25.0159 0 0 -67.4282 PRESSURE: 3058800 -11408.1 -59.4808 -64.889 -59.4808 -11928.3 -40.271 -54.8549 -40.0782 -13395.1 GPRESSURE: 3058800 1114.67 149.449 -121.68 262.74 797.129 14.6376 108.491 -90.0219 -850.455 PRESSAVG: 3058800 699.852 47.9079 -47.0203 47.9079 361.802 127.011 -2.5812 103.089 -1093.84 GPRESSAVG: 3058800 700.113 36.006 -45.3116 46.3033 361.347 130.262 3.20027 95.6525 -1093.55 ENERGY: 3058800 6427.5494 12237.9760 5054.7569 243.4175 -113880.1903 1638.2571 1.5827 0.0000 35383.3635 -52893.2870 310.0070 -88276.6506 -52708.3439 310.5426 -12243.8588 353.7815 454476.3406 -10.7300 -10.6974 SMD 3058900 -17.0611 -4.58804 -25.0407 0 0 -59.1526 PRESSURE: 3058900 -11772.4 55.1553 -240.334 55.1553 -12085.4 -428.069 -234.625 -433.427 -13569.8 GPRESSURE: 3058900 612.571 -63.7182 -52.536 -4.61345 340.984 -142.332 -161.892 -421.941 -1226.44 PRESSAVG: 3058900 821.386 61.9149 -24.0793 61.9149 404.123 73.9355 -17.4885 72.8032 -1246.87 GPRESSAVG: 3058900 815.27 64.0867 -22.6571 62.6172 408.364 71.5351 -21.6583 78.9905 -1245.03 ENERGY: 3058900 6420.0699 12347.3996 5035.9021 254.1299 -113393.4265 1306.5387 0.8386 0.0000 35110.7937 -52917.7542 307.6189 -88028.5479 -52734.8601 310.6281 -12475.8499 -90.9609 455505.0267 -7.1217 -7.1304 SMD 3059000 -17.8448 -4.48849 -25.1123 0 0 -34.642 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3059000 -11565.3 -55.1045 101.633 -55.1045 -12002.6 -254.052 100.854 -256.505 -13117.7 GPRESSURE: 3059000 853.379 -188.439 153.914 -245.955 480.603 -219.59 184.715 -73.5084 -828.728 PRESSAVG: 3059000 768.186 13.545 -64.6655 13.545 350.949 7.3895 -60.7242 4.47813 -1225.47 GPRESSAVG: 3059000 773.126 18.9908 -62.6334 10.9647 339.99 10.191 -55.7956 8.38795 -1229.98 TIMING: 3059000 CPU: 41289.6, 0.0229524/step Wall: 41289.6, 0.0229524/step, 26.7778 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3059000 6327.4308 12179.7741 5053.9769 247.4224 -113580.7381 1305.9687 0.7574 0.0000 35553.3258 -52912.0820 311.4961 -88465.4078 -52724.7014 310.4597 -12228.5401 168.4179 455340.9513 -35.4437 -38.9552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3059000 WRITING COORDINATES TO DCD FILE AT STEP 3059000 WRITING COORDINATES TO RESTART FILE AT STEP 3059000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3059000 FINISHED WRITING RESTART VELOCITIES SMD 3059100 -18.1104 -4.79859 -24.8431 0 0 -128.499 PRESSURE: 3059100 -11373.9 151.742 182.218 151.742 -11720.1 115.293 185.017 116.049 -13480.1 GPRESSURE: 3059100 537.383 89.1634 278.549 51.4393 310.852 205.889 254.575 -281.948 -1085.88 PRESSAVG: 3059100 754.644 62.5806 9.22939 62.5806 369.053 19.4441 11.0687 20.1202 -1068.47 GPRESSAVG: 3059100 750.394 60.6579 11.2639 59.9421 363.2 26.2177 10.2469 13.7991 -1074.72 ENERGY: 3059100 6371.8964 12351.4162 5006.6327 258.3169 -113342.5088 1194.3686 0.9493 0.0000 35281.8900 -52877.0385 309.1180 -88158.9286 -52693.3947 310.3082 -12191.3727 -79.2149 455926.5456 18.4100 12.9585 SMD 3059200 -18.1308 -4.47461 -25.1443 0 0 -24.209 PRESSURE: 3059200 -10912.7 327.975 258.785 327.975 -11598.7 96.5445 267.894 91.3173 -13597.8 GPRESSURE: 3059200 987.78 339.827 88.8608 280.763 161.29 130.417 216.79 148.731 -1443.53 PRESSAVG: 3059200 818.548 22.3861 78.9828 22.3861 403.39 72.6775 85.3008 71.361 -1212.63 GPRESSAVG: 3059200 821.542 23.8554 71.8009 36.3637 409.012 74.4135 85.0775 72.8736 -1214.36 ENERGY: 3059200 6375.4394 12222.4495 4988.2356 257.1804 -113286.7835 1185.6862 1.2668 0.0000 35335.0750 -52921.4504 309.5840 -88256.5255 -52744.0933 310.4972 -12036.4083 -98.1531 456147.8295 3.1016 5.3984 LDB: ============= START OF LOAD BALANCING ============== 41301.8 LDB: ============== END OF LOAD BALANCING =============== 41301.8 SMD 3059300 -17.9935 -4.25713 -25.2784 0 -0 22.0178 PRESSURE: 3059300 -10991 13.1885 99.2547 13.1885 -11488.9 -229.993 108.48 -240.236 -12729.2 GPRESSURE: 3059300 1165.59 -148.697 137.221 -111.998 589.431 -126.117 115.205 100.544 -616.135 PRESSAVG: 3059300 753.9 44.9955 129.904 44.9955 355.615 -6.3661 143.07 -19.168 -1129.57 GPRESSAVG: 3059300 758.544 56.0605 136.553 32.1209 361.061 -10.2317 146.889 -19.0484 -1132.66 ENERGY: 3059300 6327.7833 12166.3828 5075.9939 249.6714 -113153.7015 1225.1037 1.2080 0.0000 35191.1277 -52916.4308 308.3228 -88107.5585 -52727.4846 309.2332 -11736.3700 379.6279 456114.6072 -6.6859 -4.3510 LDB: ============= START OF LOAD BALANCING ============== 41304.2 LDB: TIME 41304.2 LOAD: AVG 1.50631 MAX 1.57676 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22482 LDB: TIME 41304.2 LOAD: AVG 1.50631 MAX 1.57676 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22482 LDB: ============== END OF LOAD BALANCING =============== 41304.2 SMD 3059400 -17.892 -4.31696 -24.9604 0 0 -88.7835 PRESSURE: 3059400 -11325.4 180.373 593.159 180.373 -11300.8 -385.562 595.604 -394.582 -12984.2 GPRESSURE: 3059400 1155.13 221.424 398.604 11.8495 952.279 -322.126 200.023 -223.905 -722.743 PRESSAVG: 3059400 859.126 75.9811 236.623 75.9811 256.147 19.6559 242.498 9.9747 -1082.57 GPRESSAVG: 3059400 856.779 69.3305 232.116 83.0119 260.994 19.9918 241.469 11.4098 -1072.07 ENERGY: 3059400 6293.7591 12249.6727 5009.8137 250.8026 -113727.4417 1607.4966 2.7361 0.0000 35314.2740 -52998.8869 309.4017 -88313.1608 -52818.3433 309.2204 -11870.1027 461.5537 454741.9560 10.9016 15.2345 SMD 3059500 -17.9314 -4.40575 -24.7991 0 0 -145.16 PRESSURE: 3059500 -11651.8 -286.632 285.053 -286.632 -12111.5 235.184 292.399 220.726 -13384.7 GPRESSURE: 3059500 835.28 -142.503 45.8719 -191.8 159.858 46.3404 4.76436 159.361 -1069.02 PRESSAVG: 3059500 724.307 11.787 117.438 11.787 400.199 102.109 121.213 93.8488 -1171.13 GPRESSAVG: 3059500 728.018 14.9139 113.879 10.0385 397.627 99.9743 114.565 95.5063 -1168.25 ENERGY: 3059500 6386.6375 12241.7372 5111.1628 240.2395 -113428.8069 1225.7624 2.5357 0.0000 35201.9496 -53018.7821 308.4176 -88220.7317 -52838.1275 309.5879 -12382.6900 -24.6258 454912.9702 -15.5409 -14.1998 SMD 3059600 -17.981 -4.47762 -24.5173 0 0 -243.426 PRESSURE: 3059600 -11735.1 -186.445 92.0366 -186.445 -12197.3 95.5918 101.025 77.2629 -13687.5 GPRESSURE: 3059600 768.209 -13.354 122.641 -35.3155 321.947 230.158 23.0583 176.593 -1484.27 PRESSAVG: 3059600 791.779 -107.21 79.8611 -107.21 405.235 34.9786 89.1043 19.5496 -1156.09 GPRESSAVG: 3059600 786.783 -106.616 93.7277 -94.323 401.325 39.4431 82.5004 13.8856 -1158.78 ENERGY: 3059600 6342.4775 12159.1799 5032.7907 223.5521 -113171.5578 1152.0785 1.1409 0.0000 35179.6869 -53080.6514 308.2225 -88260.3383 -52895.6181 308.7449 -12539.9554 -131.3714 455899.3851 13.6403 9.7775 SMD 3059700 -18.0334 -4.74406 -24.7028 0 0 -179.311 PRESSURE: 3059700 -11413.8 -99.2605 -182.25 -99.2605 -12033.9 -56.7966 -171.731 -69.3763 -13098 GPRESSURE: 3059700 768.095 -10.8143 -289.907 -98.7833 293.52 -198.871 -275.873 -74.1258 -843.503 PRESSAVG: 3059700 806.695 -0.649124 -27.4825 -0.649124 202.231 25.4214 -16.5814 10.6554 -1004.92 GPRESSAVG: 3059700 803.124 6.27226 -36.1189 -8.14489 207.308 10.7217 -6.27191 15.6688 -1013.96 ENERGY: 3059700 6299.8528 12267.5165 5016.8815 233.7957 -113124.5132 1121.2623 0.6519 0.0000 35086.5290 -53098.0235 307.4063 -88184.5525 -52914.2764 308.6051 -12181.8968 72.7039 456621.3262 1.3336 -1.1747 SMD 3059800 -18.0984 -4.35264 -25.0036 0 0 -75.1761 PRESSURE: 3059800 -11367.2 56.0663 -2.67642 56.0663 -11506 -217.914 9.83355 -223.372 -13058 GPRESSURE: 3059800 924.279 44.0315 106.477 28.2977 577.566 -145.533 -14.6101 -211.186 -1033.89 PRESSAVG: 3059800 633.27 56.8643 -35.3527 56.8643 378.924 11.3467 -23.3844 1.00986 -980.731 GPRESSAVG: 3059800 630.951 53.1598 -28.0053 36.2363 365.016 13.0447 -29.5904 -0.838556 -970.17 ENERGY: 3059800 6322.5585 12260.4967 5049.6770 253.1309 -113423.4113 1323.8820 1.3372 0.0000 35060.8432 -53151.4859 307.1813 -88212.3291 -52968.7780 308.3745 -11977.0810 155.9840 457018.0132 10.4876 8.5991 SMD 3059900 -18.1456 -4.89167 -25.0808 0 0 -48.7037 PRESSURE: 3059900 -11991.2 35.9895 -62.0316 35.9895 -12073.4 93.0247 -47.3488 82.9296 -13100.9 GPRESSURE: 3059900 299.609 207.599 43.2808 221.421 -158.802 131.155 83.4883 10.4623 -972.064 PRESSAVG: 3059900 619.233 37.0051 -1.70578 37.0051 332.213 3.79222 21.1642 -13.5458 -963.936 GPRESSAVG: 3059900 620.972 32.7002 -11.1078 45.13 329.11 7.32663 16.4187 -20.0742 -966.927 ENERGY: 3059900 6306.2163 12356.5960 5047.9855 243.3303 -113478.2812 1224.7916 2.9279 0.0000 35095.8952 -53200.5384 307.4884 -88296.4336 -53012.4113 308.4649 -12388.5057 -277.0859 458511.4869 -4.1633 -5.6150 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3060000 -18.0847 -5.04177 -24.8018 0 0 -145.971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3060000 -11372.6 100.56 -185.523 100.56 -11134.6 -249.421 -171.889 -262.312 -12644.6 GPRESSURE: 3060000 872.177 92.4931 -164.414 147.25 862.924 -229.311 111.716 -239.899 -707.749 PRESSAVG: 3060000 607.034 110.356 -26.358 110.356 221.456 40.4485 -13.9648 29.1637 -936.365 GPRESSAVG: 3060000 616.001 107.169 -20.3614 115.259 228.914 34.5166 -6.17042 38.3994 -944.296 TIMING: 3060000 CPU: 41312.7, 0.0230476/step Wall: 41312.7, 0.0230476/step, 26.8825 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060000 6341.8336 12225.2065 5073.2620 242.4191 -113469.0154 1335.8255 1.4887 0.0000 35063.0791 -53185.9008 307.2009 -88248.9799 -53004.1485 308.4022 -11717.2706 342.4506 457902.6880 -35.9582 -33.1272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3060000 WRITING COORDINATES TO DCD FILE AT STEP 3060000 WRITING COORDINATES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART VELOCITIES SMD 3060100 -18.323 -4.40206 -24.997 0 0 -78.4955 PRESSURE: 3060100 -11653.3 253.197 -128.524 253.197 -12139.2 106.656 -93.2627 67.9987 -12842.3 GPRESSURE: 3060100 548.996 -43.5963 69.0074 -0.360431 314.45 31.6361 55.5383 7.62669 -786.078 PRESSAVG: 3060100 703.504 71.3722 -15.5942 71.3722 328.775 -56.5305 -3.11154 -72.3089 -1035.36 GPRESSAVG: 3060100 698.03 71.8095 -18.6134 79.6016 338.888 -55.3783 -4.96059 -65.3817 -1030.61 ENERGY: 3060100 6381.4729 12063.9640 5100.4829 248.7388 -113644.6314 1289.6581 0.8400 0.0000 35228.8519 -53330.6227 308.6533 -88559.4747 -53148.2592 308.8605 -12211.5861 25.7892 456877.4145 -1.0284 2.1029 SMD 3060200 -17.8433 -4.58696 -24.9495 0 0 -95.3512 PRESSURE: 3060200 -11503.4 305.016 382.661 305.016 -11846.1 -66.183 397.607 -73.4935 -13418.5 GPRESSURE: 3060200 782.023 185.173 239.633 14.0773 505.396 149.175 182.09 42.7741 -999.949 PRESSAVG: 3060200 742.502 147.76 24.6251 147.76 337.204 10.1351 51.4848 -18.1028 -1135.8 GPRESSAVG: 3060200 743.816 145.296 13.8964 120.556 329.306 13.5767 45.9637 -24.6521 -1126.12 ENERGY: 3060200 6315.1212 12134.3610 5019.5225 249.8018 -113488.9468 1296.4968 1.3291 0.0000 35228.3095 -53244.0048 308.6485 -88472.3143 -53057.2502 308.4849 -12256.0275 95.8237 457166.8812 -18.6969 -17.6677 SMD 3060300 -17.7379 -4.86252 -25.0551 0 0 -59.01 PRESSURE: 3060300 -11710.9 287.857 129.133 287.857 -12107.3 -152.692 142.373 -159.252 -13372.9 GPRESSURE: 3060300 620.747 250.065 -72.356 224.095 386.217 -92.7811 53.2925 -55.0134 -1068.15 PRESSAVG: 3060300 794.175 21.6285 8.29754 21.6285 280.957 -45.7909 21.727 -55.2841 -971.84 GPRESSAVG: 3060300 792.363 18.6146 10.3522 38.222 284.919 -48.672 28.8943 -57.1076 -983.293 ENERGY: 3060300 6332.8133 12280.9992 5024.5523 235.0047 -113377.4788 1211.5677 1.9586 0.0000 35069.4034 -53221.1797 307.2563 -88290.5831 -53037.1927 308.2722 -12397.0312 -20.3940 456963.7625 34.4303 31.3295 SMD 3060400 -17.6609 -5.22569 -24.8838 0 0 -118.889 PRESSURE: 3060400 -11334.2 361.354 213.142 361.354 -11801.2 -118.108 228.676 -127.771 -13189.6 GPRESSURE: 3060400 1035.71 165.776 197.012 173.299 597.983 -90.0616 81.9119 -25.2966 -673.211 PRESSAVG: 3060400 810.144 51.5537 47.7413 51.5537 324.854 -46.1051 63.6358 -56.863 -1027.09 GPRESSAVG: 3060400 800.874 55.776 66.362 51.1727 320.822 -42.3188 53.7037 -54.9088 -1020.92 ENERGY: 3060400 6354.3047 12273.9469 5049.5947 263.3071 -113832.1295 1543.8532 1.0722 0.0000 35131.6190 -53214.4318 307.8014 -88346.0508 -53030.3171 308.6613 -12108.3495 320.1605 456410.9204 35.9703 33.5926 SMD 3060500 -17.2254 -5.20868 -24.7856 0 0 -153.34 PRESSURE: 3060500 -11741.5 176.383 -5.70609 176.383 -12174.8 -322.603 5.95146 -321.657 -13669.4 GPRESSURE: 3060500 539.236 129.862 88.81 76.6222 -89.0478 -210.767 -159.467 -320.523 -1517.47 PRESSAVG: 3060500 651.813 66.2742 -5.03926 66.2742 257.812 -73.6586 8.45268 -78.7582 -963.938 GPRESSAVG: 3060500 660.048 64.7427 -25.7827 64.8649 256.173 -66.9573 25.6234 -84.7603 -970.969 ENERGY: 3060500 6386.8496 12177.0302 5074.5096 254.7486 -113274.5364 1142.2705 0.7743 0.0000 35061.6590 -53176.6946 307.1884 -88238.3536 -52993.8892 308.3329 -12528.5598 -355.7606 457738.0131 -18.1044 -18.2492 SMD 3060600 -17.9057 -4.94961 -25.0064 0 0 -76.9819 PRESSURE: 3060600 -11295 101.724 390.858 101.724 -11830.3 81.9494 401.392 77.6186 -12681.9 GPRESSURE: 3060600 746.964 266.673 325.688 152.577 215.981 172.752 235.861 3.49503 -946.688 PRESSAVG: 3060600 797.446 98.9579 85.4247 98.9579 357.747 -25.8185 95.9762 -26.5905 -1108.66 GPRESSAVG: 3060600 796.674 108.421 94.275 102.022 354.529 -34.0668 89.8281 -27.4661 -1115.12 ENERGY: 3060600 6370.5569 12266.2712 4997.1909 244.8021 -113360.4038 1289.6581 2.0978 0.0000 35088.8158 -53101.0110 307.4264 -88189.8268 -52917.5422 308.4475 -11935.7149 5.4189 456673.3773 15.5125 12.0275 SMD 3060700 -18.0819 -4.18993 -25.2033 0 0 -8.92097 PRESSURE: 3060700 -11471.9 155.272 170.516 155.272 -11553.6 207.116 185.313 166.577 -13322.3 GPRESSURE: 3060700 719.667 123.371 190.109 13.1891 292.424 380.338 180.753 89.1504 -1264.21 PRESSAVG: 3060700 696.337 15.4014 19.024 15.4014 270.44 -2.22311 36.0956 -30.342 -1035.77 GPRESSAVG: 3060700 696.315 1.44219 31.559 17.033 271.003 -0.848558 31.8543 -25.062 -1030.87 ENERGY: 3060700 6282.2478 12190.8264 4998.3466 234.3005 -113341.0411 1337.3375 3.2752 0.0000 35140.6210 -53154.0861 307.8803 -88294.7071 -52962.5724 307.9601 -12115.9049 -84.0400 456603.6345 -22.9962 -21.1825 SMD 3060800 -17.7659 -4.3443 -25.0976 0 0 -46.0103 PRESSURE: 3060800 -11818 76.3672 44.6971 76.3672 -11464.9 17.5311 47.1501 -6.28206 -12843.2 GPRESSURE: 3060800 504.328 83.6453 -91.9952 117.162 520.885 199.209 -78.5664 37.2157 -1004.7 PRESSAVG: 3060800 683.374 -2.41823 135.32 -2.41823 324.985 149.26 139.894 120.736 -979.745 GPRESSAVG: 3060800 686.448 -8.71182 117.943 -4.99723 331.812 149.756 141.533 124.032 -976.373 ENERGY: 3060800 6424.8308 12366.1157 4981.6683 240.4654 -113382.8276 1199.1240 2.4915 0.0000 35066.8442 -53101.2876 307.2339 -88168.1318 -52907.6470 308.2035 -12042.0313 6.8365 457023.3003 9.5378 13.9626 SMD 3060900 -17.9336 -4.68589 -24.8425 0 0 -134.972 PRESSURE: 3060900 -11528 62.2798 123.704 62.2798 -12057.3 92.3788 123.977 67.5347 -13125.7 GPRESSURE: 3060900 561.802 225.416 -99.1939 176.738 140.761 134.289 -18.5778 13.6121 -1155.77 PRESSAVG: 3060900 782.747 139.653 47.5731 139.653 361.269 18.7542 47.3645 -2.98673 -1189.63 GPRESSAVG: 3060900 781.192 150.069 53.2213 145.983 364.756 26.7583 42.6249 -4.87708 -1192.8 ENERGY: 3060900 6401.8627 12263.1741 4999.1649 267.2498 -113409.9031 1099.4985 2.3030 0.0000 35208.3726 -53168.2776 308.4739 -88376.6502 -52987.3574 308.9981 -12237.0221 -151.0708 456673.5041 -15.2059 -15.6171 SMD 3061000 -18.6743 -4.84416 -24.7803 0 0 -156.918 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3061000 -11095.7 -48.7374 305.218 -48.7374 -11842 -120.449 353.614 -152.323 -13080.9 GPRESSURE: 3061000 945.699 -12.1981 183.907 31.5457 494.018 -68.9994 232.529 30.4993 -1044.79 PRESSAVG: 3061000 775.29 75.7089 168.756 75.7089 225.542 -97.4639 180.027 -119.405 -981.683 GPRESSAVG: 3061000 769.719 86.9661 165.504 72.7547 222.699 -108.828 184.255 -108.17 -977.808 TIMING: 3061000 CPU: 41335.8, 0.0230892/step Wall: 41335.8, 0.0230892/step, 26.9245 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3061000 6348.1764 12181.1639 5060.2138 252.8938 -113290.7094 1288.9399 1.2234 0.0000 35029.5683 -53128.5299 306.9073 -88158.0982 -52941.3647 308.8456 -12006.2044 131.6431 456542.0328 6.3831 4.8701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3061000 WRITING COORDINATES TO DCD FILE AT STEP 3061000 WRITING COORDINATES TO RESTART FILE AT STEP 3061000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3061000 FINISHED WRITING RESTART VELOCITIES SMD 3061100 -17.9556 -4.50868 -24.9387 0 0 -102.245 PRESSURE: 3061100 -11600.2 163.147 93.1752 163.147 -11830.5 -23.7875 110.324 -25.4336 -13175.3 GPRESSURE: 3061100 813.611 186.944 93.2813 62.8528 284.177 82.5812 -23.9614 69.7288 -1283.3 PRESSAVG: 3061100 741.062 68.5324 126.224 68.5324 420.469 32.1369 155.092 19.4017 -1146.66 GPRESSAVG: 3061100 745.597 63.1618 129.772 69.4001 427.202 32.9327 157.752 1.69929 -1150.61 ENERGY: 3061100 6374.5968 12143.1898 5008.1692 241.5868 -113237.7978 1143.4549 1.8211 0.0000 35197.5591 -53127.4201 308.3791 -88324.9793 -52944.0246 308.3123 -12201.9827 -61.8381 455374.6749 4.9558 7.3973 SMD 3061200 -17.5928 -4.43766 -24.5105 0 0 -251.333 PRESSURE: 3061200 -11475.5 -383.914 70.327 -383.914 -11577.6 -93.2416 89.9035 -105.237 -12676.3 GPRESSURE: 3061200 945.211 -130.71 108.503 -281.574 526.204 97.6906 126.712 135.846 -831.02 PRESSAVG: 3061200 715.29 118.502 110.254 118.502 296.831 -12.5725 131.654 -15.1551 -1054.07 GPRESSAVG: 3061200 709.553 114.816 105.535 110.272 284.036 -7.73203 129.345 -17.586 -1056.29 ENERGY: 3061200 6391.3646 12207.0446 4975.6137 260.0475 -113735.9605 1459.6653 1.7854 0.0000 35246.5556 -53193.8838 308.8084 -88440.4394 -53005.1681 308.8853 -11909.8225 213.4649 455518.5381 -13.9846 -20.9011 SMD 3061300 -17.4205 -5.47848 -24.6846 0 0 -191.221 PRESSURE: 3061300 -12047 25.2042 267.257 25.2042 -12312.1 -47.5272 282.663 -58.6956 -13547.8 GPRESSURE: 3061300 255.482 36.5552 146.848 26.5616 -77.9701 71.4369 97.7711 -71.6046 -1408.15 PRESSAVG: 3061300 587.144 22.0732 151.864 22.0732 397.939 -11.3344 169.904 -22.0407 -955.907 GPRESSAVG: 3061300 592.89 17.9803 154.226 18.9025 399.1 -22.2361 170.263 -14.5505 -959.737 ENERGY: 3061300 6434.5932 12117.9631 4954.5899 228.0549 -113117.2737 1087.6410 1.7009 0.0000 35070.0136 -53222.7171 307.2616 -88292.7307 -53037.6527 309.1837 -12635.6314 -410.2118 457309.8171 9.7253 10.7510 SMD 3061400 -17.1874 -5.63378 -24.188 0 0 -364.085 PRESSURE: 3061400 -11607.7 -196.03 -29.6775 -196.03 -11219.6 211.301 -9.20783 201.64 -12902.1 GPRESSURE: 3061400 529.365 -159.991 -59.438 -226.902 728.124 132.158 -201.722 70.2434 -936.021 PRESSAVG: 3061400 516.966 -27.4692 11.3994 -27.4692 467.661 73.0201 30.5492 60.3252 -925.548 GPRESSAVG: 3061400 514.64 -25.678 9.60121 -31.6793 473.048 73.3436 36.4888 58.0068 -908.589 ENERGY: 3061400 6358.6819 12189.3413 5000.6225 244.9394 -113418.5152 1189.3308 1.0585 0.0000 35273.0965 -53161.4444 309.0409 -88434.5409 -52967.0024 309.0878 -11909.8039 107.1559 456074.5781 19.6933 26.3662 SMD 3061500 -17.4334 -5.17168 -24.5442 0 0 -240.664 PRESSURE: 3061500 -11367.4 65.9577 76.6406 65.9577 -11444 77.9923 95.0753 62.0646 -12686.8 GPRESSURE: 3061500 925.283 -126.345 114.717 73.0904 729.487 109.812 71.1804 132.76 -586.147 PRESSAVG: 3061500 493.208 53.8478 34.8578 53.8478 408.59 -76.8044 53.9144 -88.4153 -930.002 GPRESSAVG: 3061500 496.78 45.3736 42.6 68.9212 408.205 -81.9674 58.3958 -80.6166 -937.192 ENERGY: 3061500 6292.1675 12188.2564 5027.7396 254.5328 -113193.9204 1025.5736 2.5340 0.0000 35167.1043 -53236.0124 308.1123 -88403.1167 -53058.1472 308.6567 -11832.7559 356.2077 455639.4204 -9.4015 -10.7357 SMD 3061600 -18.0048 -4.60426 -24.6901 0 0 -190.332 PRESSURE: 3061600 -11768.1 29.8707 66.2721 29.8707 -12278.5 -224.866 85.6672 -232.01 -13620.5 GPRESSURE: 3061600 742.395 39.6346 274.176 -31.918 93.3797 -229.322 -54.5218 -104.37 -1378.15 PRESSAVG: 3061600 704.225 17.8663 71.6114 17.8663 352.067 -67.6978 92.083 -80.5098 -1157.8 GPRESSAVG: 3061600 701.726 26.112 63.9384 15.2052 351.313 -49.0635 87.9356 -95.64 -1147.56 ENERGY: 3061600 6366.6391 12268.2882 5038.8634 230.4456 -113415.7887 1118.7292 3.2442 0.0000 35242.9320 -53146.6469 308.7767 -88389.5790 -52963.1094 308.9628 -12555.6986 -180.7918 455107.0032 -33.8354 -31.5060 SMD 3061700 -18.2741 -4.35526 -24.9999 0 0 -83.0579 PRESSURE: 3061700 -11677.5 -469.727 -121.821 -469.727 -11979 -138.728 -78.7402 -158.917 -12899.2 GPRESSURE: 3061700 682.983 -303.002 -116.778 -271.27 72.9207 34.8262 -74.78 83.4023 -879.787 PRESSAVG: 3061700 810.137 -105.553 62.3184 -105.553 263.358 -23.1806 95.0117 -35.4065 -1024.36 GPRESSAVG: 3061700 812.914 -111.407 63.2256 -102.165 256.821 -31.6284 89.9673 -20.249 -1040.9 ENERGY: 3061700 6250.8768 12272.5755 5034.2604 254.6474 -113435.2198 1009.8002 2.3595 0.0000 35419.3255 -53191.3746 310.3221 -88610.7001 -53002.1379 309.7633 -12185.2651 -41.2945 455531.5584 16.3786 9.6126 SMD 3061800 -17.7512 -4.27872 -25.0289 0 0 -73.3322 PRESSURE: 3061800 -11214.1 390.22 273.803 390.22 -11803.6 65.4094 297.967 52.3976 -12822.1 GPRESSURE: 3061800 931.255 178.772 -62.2269 286.91 449.701 33.8473 74.5859 114.587 -597.308 PRESSAVG: 3061800 629.184 -57.8411 164.826 -57.8411 338.813 -64.9032 185.047 -76.3173 -978.701 GPRESSAVG: 3061800 630.942 -53.5045 168.488 -57.6309 337.09 -63.7982 184.426 -86.1068 -973.993 ENERGY: 3061800 6359.8205 12196.7162 5020.4954 242.2058 -113378.2469 1175.5517 4.1357 0.0000 35213.1712 -53166.1504 308.5159 -88379.3216 -52981.4979 309.6416 -11946.5868 261.2164 454719.1741 -3.5682 -1.9870 SMD 3061900 -18.007 -4.86783 -25.0266 0 0 -74.4939 PRESSURE: 3061900 -11499.9 151.552 74.1747 151.552 -11981.1 -325.374 95.5866 -346.712 -13173 GPRESSURE: 3061900 613.32 -22.84 -80.1955 -41.6504 225.745 -164.418 97.6359 -161.52 -1036.25 PRESSAVG: 3061900 799.577 32.5614 116.12 32.5614 380.412 -122.97 139.021 -141.052 -1135.61 GPRESSAVG: 3061900 796.719 34.5605 112.612 25.7376 379.057 -120.869 139.816 -134.361 -1137.55 ENERGY: 3061900 6318.1384 12274.0078 4998.1283 243.1833 -113448.1926 1354.7784 4.2878 0.0000 35119.3838 -53136.2848 307.6942 -88255.6686 -52953.9671 308.9868 -12218.0139 -65.7294 455240.6363 14.7915 12.7434 SMD 3062000 -18.0753 -4.72483 -24.8834 0 0 -124.567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3062000 -11859.7 -122.572 -164.664 -122.572 -11961.7 -376.946 -142.898 -385.802 -13736.9 GPRESSURE: 3062000 302.711 -201.149 -78.431 9.04183 221.376 -50.3181 32.8946 -258.115 -1615.03 PRESSAVG: 3062000 756.57 -41.3719 51.624 -41.3719 332.384 -122.264 73.8954 -134.428 -1034.07 GPRESSAVG: 3062000 742.295 -49.3226 61.9611 -27.3484 343.948 -120.47 78.1757 -131.451 -1029.63 TIMING: 3062000 CPU: 41358.8, 0.0230747/step Wall: 41358.8, 0.0230747/step, 26.9012 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3062000 6400.5244 12172.8726 5030.8538 237.7388 -113338.3049 1215.2876 2.9067 0.0000 35132.9709 -53145.1501 307.8132 -88278.1210 -52963.7593 308.8510 -12519.4138 -363.6471 455643.4357 18.2935 18.8717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3062000 WRITING COORDINATES TO DCD FILE AT STEP 3062000 WRITING COORDINATES TO RESTART FILE AT STEP 3062000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3062000 FINISHED WRITING RESTART VELOCITIES SMD 3062100 -18.1382 -4.50322 -25.0165 0 0 -78.6966 PRESSURE: 3062100 -11406.4 211.146 451.56 211.146 -11425.3 154.601 473.494 154.088 -13103.4 GPRESSURE: 3062100 948.077 285.548 217.425 180.065 462.771 66.2289 184.5 112.711 -680.845 PRESSAVG: 3062100 591.245 6.83167 166.563 6.83167 491.797 -39.618 188.969 -44.0406 -1160.76 GPRESSAVG: 3062100 609.568 21.0842 160.384 -7.68325 483.463 -42.7919 188.653 -49.5207 -1155.91 ENERGY: 3062100 6264.9037 12237.3289 4994.9671 238.7183 -113668.4901 1411.4977 3.5544 0.0000 35332.6910 -53184.8290 309.5631 -88517.5199 -52995.5416 309.0967 -11978.3575 243.3342 455973.0333 -25.9064 -20.9590 SMD 3062200 -18.4542 -4.78979 -25.0968 0 0 -51.141 PRESSURE: 3062200 -11700.7 102.615 345.017 102.615 -10912.1 55.0905 357.679 58.6418 -13716 GPRESSURE: 3062200 464.579 181.294 287.517 12.7946 886.213 88.5373 321.825 -38.8763 -1383.2 PRESSAVG: 3062200 665.087 71.4764 116.901 71.4764 400.991 23.0476 138.66 22.2964 -1093.01 GPRESSAVG: 3062200 667.72 60.2153 117.629 79.4088 406.035 27.402 141.461 23.7037 -1095.37 ENERGY: 3062200 6328.4196 12239.4099 5000.9512 247.4277 -113725.5996 1365.7062 2.8717 0.0000 35358.5948 -53182.2186 309.7900 -88540.8134 -53001.0221 309.3671 -12109.6084 -10.8019 456568.8373 -8.9768 -7.2038 SMD 3062300 -18.179 -4.37102 -24.7704 0 0 -164.87 PRESSURE: 3062300 -12274.6 451.587 -81.1351 451.587 -11808 85.3986 -75.444 84.617 -13382.2 GPRESSURE: 3062300 118.844 12.6877 -197.272 58.3756 302.018 258.074 10.8307 -20.7899 -1193.23 PRESSAVG: 3062300 616.089 116.93 83.2973 116.93 422.216 -39.078 90.4688 -39.2228 -1044.65 GPRESSAVG: 3062300 608.611 115.293 83.5857 112.257 432.793 -39.0408 86.2006 -41.5314 -1046.22 ENERGY: 3062300 6416.0531 12181.5112 5031.0504 260.3343 -113605.8291 1197.6347 3.2951 0.0000 35352.2253 -53163.7251 309.7342 -88515.9503 -52977.5498 309.7539 -12488.2473 -257.4557 456509.8443 -2.1140 -1.6045 SMD 3062400 -17.9744 -4.2694 -25.2103 0 0 -12.39 PRESSURE: 3062400 -11135.5 307.106 553.332 307.106 -12225.7 -219.205 555.794 -214.297 -13110 GPRESSURE: 3062400 1250.66 -18.6802 398.509 175.358 229.565 -99.083 153.737 -137.738 -905.54 PRESSAVG: 3062400 717.945 58.3611 141.862 58.3611 370.277 -55.3908 143.156 -53.8438 -1100.25 GPRESSAVG: 3062400 714.785 56.3376 139.988 67.8875 356.654 -52.0513 142.251 -51.8382 -1089.28 ENERGY: 3062400 6367.3056 12154.5421 5004.4164 250.4467 -113585.8781 1436.8204 3.7997 0.0000 35215.0943 -53153.4529 308.5328 -88368.5472 -52974.6625 309.2409 -12157.0662 191.5613 455589.3991 -4.0100 -5.9461 SMD 3062500 -17.8591 -4.34515 -24.9021 0 0 -119.81 PRESSURE: 3062500 -11183.1 138.095 262.454 138.095 -11778.3 76.8991 267.633 72.4089 -12736.4 GPRESSURE: 3062500 1238.38 16.8919 134.322 258.993 570.644 46.6013 104.333 -152.852 -716.739 PRESSAVG: 3062500 541.384 48.1455 147.881 48.1455 349.692 -116.732 148.879 -115.41 -964.321 GPRESSAVG: 3062500 538.715 49.3425 144.544 42.5232 355.386 -128.655 152.957 -122.644 -971.928 ENERGY: 3062500 6393.8764 12268.8208 4987.6821 243.2759 -113673.1667 1279.4992 3.7067 0.0000 35418.0276 -53078.2780 310.3107 -88496.3056 -52894.8739 309.0418 -11899.2374 364.0938 454676.0597 -24.4152 -25.9423 SMD 3062600 -17.4334 -4.37545 -24.9128 0 0 -116.46 PRESSURE: 3062600 -12009.6 394.897 503.852 394.897 -12420.4 -560.057 506.451 -557.627 -13361 GPRESSURE: 3062600 155.317 117.845 472.875 163.672 -299.325 -443.185 420.569 -309.01 -1427.05 PRESSAVG: 3062600 630.31 -5.82197 153.605 -5.82197 385.889 -165.676 159.871 -168.292 -1032.99 GPRESSAVG: 3062600 635.345 2.42434 156.669 -15.1055 395.036 -169.022 156.702 -166.064 -1042.08 ENERGY: 3062600 6421.7209 12300.4326 4990.4666 270.3451 -113291.7775 1069.9704 3.0391 0.0000 35217.2587 -53018.5440 308.5517 -88235.8027 -52828.0922 309.7346 -12597.0224 -523.6860 456093.2599 -5.5978 -3.9001 SMD 3062700 -17.5337 -4.26667 -25.141 0 0 -37.5204 PRESSURE: 3062700 -11051.7 -424.349 235.956 -424.349 -11560.5 -246.22 237.629 -242.642 -13176.2 GPRESSURE: 3062700 1007.25 -210.248 217.026 -225.068 794.278 32.8555 146.726 5.25923 -940.816 PRESSAVG: 3062700 678.085 -2.23297 109.679 -2.23297 316.058 -35.4296 111.206 -33.2815 -1002.19 GPRESSAVG: 3062700 677.25 -3.56369 113.385 7.78827 309.968 -31.1021 103.101 -31.1566 -991.093 ENERGY: 3062700 6378.8753 12198.1255 4991.9612 249.8054 -113459.9831 1171.4115 2.4293 0.0000 35430.8357 -53036.5391 310.4229 -88467.3748 -52842.7986 308.8326 -11929.4678 286.9041 455240.0529 -2.6824 -1.2914 SMD 3062800 -18.0142 -3.94417 -25.2225 0 0 -9.56189 PRESSURE: 3062800 -12340.8 52.6204 148.514 52.6204 -12976.1 -235.408 173.966 -265.079 -14039.7 GPRESSURE: 3062800 -209.742 150.801 141.72 320.272 -501.64 -259.589 98.1116 -169.456 -1684.66 PRESSAVG: 3062800 672.619 4.83966 72.8313 4.83966 337.568 -53.1101 79.11 -58.3551 -918.19 GPRESSAVG: 3062800 671.933 4.97098 65.4383 5.30856 341.951 -45.9709 80.8522 -49.5076 -919.986 ENERGY: 3062800 6470.5106 12281.4928 5003.9073 232.6647 -113208.3221 892.0739 1.5715 0.0000 35288.4435 -53037.6577 309.1754 -88326.1013 -52847.0972 309.5432 -13118.8662 -798.6819 455569.0511 30.6658 31.2995 SMD 3062900 -17.687 -4.54192 -25.0661 0 0 -64.22 PRESSURE: 3062900 -11643 30.0564 33.6867 30.0564 -12225.5 -294.878 27.6875 -295.144 -13086.4 GPRESSURE: 3062900 689.066 32.7263 8.08617 -36.2948 557.257 -205.937 69.5589 -253.025 -761.554 PRESSAVG: 3062900 709.664 -53.9949 -21.8174 -53.9949 335.859 -106.906 -21.8847 -111.886 -1020.98 GPRESSAVG: 3062900 720.077 -48.985 -12.7309 -54.1379 333.047 -106.4 -14.804 -121.017 -1025.44 ENERGY: 3062900 6391.1841 12200.9555 5021.0824 255.9159 -113455.5017 1235.1402 1.2653 0.0000 35284.4189 -53065.5394 309.1401 -88349.9583 -52882.2626 309.8335 -12318.3131 161.5896 455153.7223 8.1821 9.2277 SMD 3063000 -17.4573 -4.45158 -24.5941 0 0 -228.568 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3063000 -11496.7 -278.971 -133.125 -278.971 -12198.9 120.14 -135.6 126.794 -13733.6 GPRESSURE: 3063000 590.376 -282.922 -67.4397 -122.624 125.244 24.6121 30.3958 -94.7216 -1678.39 PRESSAVG: 3063000 718.314 -19.9137 44.0592 -19.9137 407.565 -171.449 39.8036 -167.582 -996.007 GPRESSAVG: 3063000 708.433 -17.3102 36.1501 -21.0979 401.454 -183.925 42.1979 -164.345 -1005.22 TIMING: 3063000 CPU: 41381.8, 0.0229854/step Wall: 41381.8, 0.0229854/step, 26.7907 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3063000 6403.7620 12377.9844 4973.3798 241.5666 -113528.6552 1257.0713 1.0462 0.0000 35172.7233 -53101.1218 308.1615 -88273.8451 -52915.3524 309.3435 -12476.4068 -320.9232 456245.6660 43.2907 34.8906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3063000 WRITING COORDINATES TO DCD FILE AT STEP 3063000 WRITING COORDINATES TO RESTART FILE AT STEP 3063000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3063000 FINISHED WRITING RESTART VELOCITIES SMD 3063100 -16.9625 -4.45909 -25.0024 0 0 -87.0672 PRESSURE: 3063100 -11256.7 31.2501 -70.9916 31.2501 -11874.8 14.3343 -75.4058 31.6904 -13497.8 GPRESSURE: 3063100 872.673 -22.7933 13.9635 21.1153 500.613 71.2451 31.5941 -249.693 -1253.81 PRESSAVG: 3063100 555.344 -6.02455 18.0178 -6.02455 398.729 -81.4335 14.5655 -70.1887 -1004.48 GPRESSAVG: 3063100 555.939 -17.5844 19.3028 -6.48874 399.603 -82.4592 11.0331 -71.8012 -1002.3 ENERGY: 3063100 6379.2187 12222.0605 4967.9489 260.9499 -113366.0491 1253.3772 1.6265 0.0000 35178.5618 -53102.3055 308.2127 -88280.8673 -52919.6865 308.5735 -12209.7740 39.8256 457198.0431 -16.8022 -15.5860 SMD 3063200 -16.9755 -4.70195 -24.8256 0 0 -148.837 PRESSURE: 3063200 -11356.1 -535.324 -30.4729 -535.324 -11184.8 36.6521 -30.389 48.5131 -12577.9 GPRESSURE: 3063200 842.265 -392.033 2.54654 -229.974 1030.7 -82.612 225.3 -12.8361 -809.065 PRESSAVG: 3063200 646.758 -21.3552 34.8844 -21.3552 536.23 -57.9086 33.6936 -38.8582 -1187 GPRESSAVG: 3063200 654.206 -13.6636 36.3731 -18.8675 527.151 -45.8388 29.3706 -33.4883 -1181.75 ENERGY: 3063200 6415.1825 12312.1199 4967.0224 253.1458 -113854.2602 1637.5898 0.9798 0.0000 35091.6974 -53176.5226 307.4516 -88268.2199 -52997.1760 308.5308 -11706.2577 354.6351 455753.3282 -1.3365 -0.1320 LDB: ============= START OF LOAD BALANCING ============== 41394.1 LDB: ============== END OF LOAD BALANCING =============== 41394.1 SMD 3063300 -17.322 -4.66466 -24.7305 0 0 -182.203 PRESSURE: 3063300 -11776.5 -457.361 161.005 -457.361 -11472.5 -177.389 168.5 -170.435 -13258.1 GPRESSURE: 3063300 268.34 -209.195 56.5814 -214.29 633.136 -31.3005 -1.77528 -42.7258 -1242.76 PRESSAVG: 3063300 581.919 -11.6143 95.9998 -11.6143 512.787 -5.73658 99.0331 7.29781 -1035.79 GPRESSAVG: 3063300 577.33 -19.2275 92.4226 -6.85899 522.205 -2.87866 106.247 9.80787 -1027.2 ENERGY: 3063300 6451.8222 12277.2991 5002.5918 225.8707 -113599.6611 1194.2733 1.3324 0.0000 35240.9324 -53205.5393 308.7591 -88446.4717 -53024.1620 309.0180 -12169.0069 -113.7621 455928.8486 19.6396 24.1106 LDB: ============= START OF LOAD BALANCING ============== 41396.4 LDB: TIME 41396.4 LOAD: AVG 1.50908 MAX 1.54611 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22537 LDB: TIME 41396.4 LOAD: AVG 1.50908 MAX 1.54611 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22537 LDB: ============== END OF LOAD BALANCING =============== 41396.4 SMD 3063400 -17.0734 -4.55094 -25.0185 0 0 -82.4894 PRESSURE: 3063400 -11418.6 -182.614 40.1815 -182.614 -11757.9 132.584 43.2903 139.14 -13074.8 GPRESSURE: 3063400 942.284 -220.638 -31.5623 -302.862 375.27 234.788 128.914 -56.3481 -942.298 PRESSAVG: 3063400 490.942 -71.9777 3.92779 -71.9777 531.782 85.7576 11.2545 89.1768 -1036.89 GPRESSAVG: 3063400 501.368 -76.7251 2.98612 -78.2167 523.567 76.2662 16.6684 74.0708 -1040.37 ENERGY: 3063400 6429.6855 12194.4441 4997.3446 242.8847 -113395.8774 1158.7059 0.5566 0.0000 35236.2726 -53135.9833 308.7183 -88372.2559 -52954.8207 308.7436 -12083.7555 125.0853 456415.7743 -4.7220 -5.1449 SMD 3063500 -17.2545 -4.22363 -25.2784 0 -0 7.43414 PRESSURE: 3063500 -11878.5 -120.384 218.729 -120.384 -12490.6 28.3061 219.197 29.8529 -13620.6 GPRESSURE: 3063500 478.639 -119.702 294.599 -171.829 -201.496 156.578 150.697 47.8071 -1625.67 PRESSAVG: 3063500 551.172 -14.1494 209.643 -14.1494 409.194 -2.94267 210.58 4.51386 -925.061 GPRESSAVG: 3063500 543.038 -15.1698 213.694 -14.8121 420.252 5.21909 209.034 5.78476 -925.69 ENERGY: 3063500 6406.6193 12057.7800 5030.3202 241.5561 -113021.4740 868.3352 0.1584 0.0000 35328.2592 -53088.4455 309.5242 -88416.7047 -52901.2205 308.9998 -12663.2372 -449.5094 456523.3127 11.7680 12.5334 SMD 3063600 -17.6889 -4.30006 -24.9903 0 0 -92.9863 PRESSURE: 3063600 -11952.5 -34.5651 436.309 -34.5651 -11678.2 -156.925 435.048 -154.6 -13196 GPRESSURE: 3063600 789.792 80.2474 434.494 -180.934 417.088 -50.6355 187.747 43.7361 -1068.61 PRESSAVG: 3063600 657.692 -24.3332 137.53 -24.3332 461.256 50.3058 138.312 50.7091 -1090.2 GPRESSAVG: 3063600 658.171 -15.6372 136.231 -28.5572 454.017 41.5288 123.54 65.2442 -1095.3 ENERGY: 3063600 6485.4617 12259.5817 5000.6358 249.4653 -113422.8307 1151.7397 0.2193 0.0000 35109.8932 -53165.8341 307.6110 -88275.7273 -52984.9436 308.9723 -12275.5810 46.0890 454783.9162 9.5836 5.6297 SMD 3063700 -17.9109 -4.62263 -25.0641 0 0 -67.6995 PRESSURE: 3063700 -11952.1 -177.351 370.428 -177.351 -11493.8 -313.767 369.225 -313.337 -13596.7 GPRESSURE: 3063700 766.202 -54.4876 169.706 -96.393 427.086 -161.375 85.8905 -153.839 -1390.58 PRESSAVG: 3063700 638.693 -150.495 214.557 -150.495 361.502 -70.8356 211.529 -68.8999 -1042.8 GPRESSAVG: 3063700 635.735 -153.194 217.593 -136.951 361.521 -69.8206 216.744 -81.3901 -1036.84 ENERGY: 3063700 6419.4474 12103.2709 5019.6613 269.0356 -113613.5567 1188.2968 0.1398 0.0000 35330.4463 -53283.2585 309.5434 -88613.7048 -53099.2972 308.8823 -12347.5119 -65.7631 455587.2689 -14.2009 -13.1953 SMD 3063800 -17.5811 -3.98674 -24.9189 0 0 -118.488 PRESSURE: 3063800 -11653.3 5.20502 176.11 5.20502 -11378.8 -98.4354 176.078 -100.021 -13532.8 GPRESSURE: 3063800 563.624 152.2 61.5739 8.32575 610.938 -167.1 77.663 -93.2037 -1511.48 PRESSAVG: 3063800 644.349 -43.1573 123.935 -43.1573 531.186 -83.0619 123.775 -86.6609 -1070.34 GPRESSAVG: 3063800 643.719 -47.5236 128.383 -48.453 532.231 -72.165 126.891 -95.1124 -1082.87 ENERGY: 3063800 6474.4090 12284.2303 5053.7727 246.6681 -113617.4569 1295.9314 0.4667 0.0000 35103.1207 -53158.8580 307.5517 -88261.9787 -52981.8908 309.4414 -12188.3234 -112.3068 456532.0647 35.0662 31.0268 SMD 3063900 -16.9909 -4.16079 -25.4271 0 -0 57.6915 PRESSURE: 3063900 -11710.5 279.953 204.729 279.953 -11872.7 -161.408 197.317 -156.103 -13097.1 GPRESSURE: 3063900 554.321 79.9975 262.123 258.666 302.921 -312.598 149.493 -24.8286 -905.822 PRESSAVG: 3063900 744.362 -8.26601 112.656 -8.26601 336.161 -40.9987 108.384 -42.5827 -1019.69 GPRESSAVG: 3063900 739.268 1.04416 112.115 -19.0989 339.51 -54.117 108.556 -25.2813 -1012.33 ENERGY: 3063900 6374.2013 12200.0645 5006.7593 248.7583 -113447.8089 1220.7191 0.7459 0.0000 35206.9000 -53189.6606 308.4610 -88396.5606 -53001.5250 309.0378 -12226.7542 -16.1935 456159.2775 20.2792 22.1483 SMD 3064000 -17.0889 -4.42019 -25.2645 0 -0 0.880065 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3064000 -11802.2 -166.129 -269.946 -166.129 -11462.5 27.7772 -272.107 29.1902 -13158.7 GPRESSURE: 3064000 547.212 -27.0879 -69.2607 -118.111 385.444 24.4434 -91.0054 32.4857 -1192.08 PRESSAVG: 3064000 614.155 -2.62781 140.263 -2.62781 470.915 10.1535 135.815 12.1625 -1087.87 GPRESSAVG: 3064000 628.501 -8.40664 138.354 5.44884 473.545 14.8391 125.907 10.9694 -1086.5 TIMING: 3064000 CPU: 41404.8, 0.0230231/step Wall: 41404.8, 0.0230231/step, 26.8283 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3064000 6374.1404 12238.0900 4967.6748 253.2648 -113569.4048 1343.6423 0.4740 0.0000 35209.1638 -53182.9548 308.4808 -88392.1185 -52999.3405 309.3377 -12141.1484 -86.4737 456563.9451 -0.9343 5.1810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3064000 WRITING COORDINATES TO DCD FILE AT STEP 3064000 WRITING COORDINATES TO RESTART FILE AT STEP 3064000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3064000 FINISHED WRITING RESTART VELOCITIES SMD 3064100 -17.2939 -4.90067 -25.0222 0 0 -83.647 PRESSURE: 3064100 -11785.6 -269.269 171.61 -269.269 -11877.1 -44.4441 169.829 -41.3569 -12951.7 GPRESSURE: 3064100 723.674 -36.9997 159.188 17.6158 406.945 -30.2805 201.245 -58.8659 -938.552 PRESSAVG: 3064100 748.779 -58.1035 43.0866 -58.1035 462.521 14.4541 42.6914 16.2054 -1126.91 GPRESSAVG: 3064100 744.057 -63.8522 40.3191 -59.2425 464.061 9.40693 54.144 20.4316 -1133.96 ENERGY: 3064100 6468.0044 12251.7388 5048.6630 248.7810 -113894.7391 1452.7312 1.3547 0.0000 35286.4837 -53136.9822 309.1582 -88423.4660 -52948.5665 309.5183 -12204.8178 64.0224 455624.1513 28.1290 24.7194 SMD 3064200 -17.3638 -4.49117 -24.7617 0 0 -174.51 PRESSURE: 3064200 -11866.3 -120.484 -283.583 -120.484 -12305.8 -81.0287 -285.927 -79.0954 -13882.3 GPRESSURE: 3064200 542.962 40.6239 -49.2579 19.9133 321.359 -77.8197 -99.5636 -146.731 -1230.69 PRESSAVG: 3064200 629.848 34.8319 41.2071 34.8319 416.859 -84.4504 37.4461 -82.0995 -1082.46 GPRESSAVG: 3064200 631.751 33.686 42.1629 37.2976 412.732 -72.2195 33.1513 -87.4775 -1075.75 ENERGY: 3064200 6437.2528 12157.0354 4972.4068 240.3323 -113421.9924 1157.4381 1.4191 0.0000 35352.0626 -53104.0453 309.7328 -88456.1079 -52923.7507 308.4314 -12684.7924 -122.1215 456310.4691 -11.9178 -10.4236 SMD 3064300 -17.366 -4.56759 -24.8805 0 0 -133.574 PRESSURE: 3064300 -11053.7 6.02767 -173.646 6.02767 -11737.5 -301.782 -177.449 -310.246 -13334.6 GPRESSURE: 3064300 948.799 94.0645 -181.752 74.601 582.04 -247.135 -15.4566 -62.9729 -926.768 PRESSAVG: 3064300 737.69 -12.5872 -4.09168 -12.5872 275.928 19.8035 -7.89079 12.67 -1004.04 GPRESSAVG: 3064300 724.808 -0.713368 -15.488 -23.6507 274.248 10.4286 -5.71102 11.4299 -1003.25 ENERGY: 3064300 6379.5076 12442.7171 5021.7881 240.9892 -113302.2549 1212.4899 1.7210 0.0000 34939.9672 -53063.0748 306.1223 -88003.0420 -52875.0268 309.1096 -12041.9386 201.3570 456951.3567 3.1928 -1.3995 SMD 3064400 -16.9714 -4.31282 -24.8057 0 0 -159.922 PRESSURE: 3064400 -11857.8 -25.2208 -66.9696 -25.2208 -12149.1 -145.279 -58.4739 -151.55 -13216.7 GPRESSURE: 3064400 378.066 -63.2225 96.3611 -288.804 348.024 -94.2465 -32.2874 -139.255 -878.34 PRESSAVG: 3064400 649.197 42.1593 130.102 42.1593 382.573 -37.4513 129.978 -43.8469 -1039.52 GPRESSAVG: 3064400 651.59 31.8646 127.956 46.5097 377.29 -36.1479 132.215 -40.0726 -1042.82 ENERGY: 3064400 6375.1933 12309.5800 5011.7283 250.3190 -113345.5258 1131.7363 1.6143 0.0000 35171.4940 -53093.8606 308.1508 -88265.3546 -52907.0447 308.3804 -12407.8893 -50.7496 456863.6671 -2.5847 -4.6485 SMD 3064500 -16.9845 -3.96266 -24.9875 0 0 -97.0817 PRESSURE: 3064500 -11125 -193.489 -178.563 -193.489 -11905.7 23.9252 -182.145 11.2848 -13045.5 GPRESSURE: 3064500 825.013 -83.8153 -136.636 37.7123 418.026 35.1088 -22.9019 -129.625 -983.76 PRESSAVG: 3064500 714.919 -5.17568 43.3181 -5.17568 408.075 83.3476 45.3344 75.9591 -1113.05 GPRESSAVG: 3064500 716.145 0.997278 50.4121 2.05823 413.038 75.9186 40.2833 66.7556 -1107.66 ENERGY: 3064500 6350.3389 12154.9573 5027.4958 235.3094 -113151.0424 1078.3867 1.7122 0.0000 35233.5892 -53069.2528 308.6948 -88302.8420 -52888.0545 309.9187 -12025.4167 86.4263 456844.1864 3.3145 7.1734 SMD 3064600 -17.2222 -4.16952 -24.7631 0 0 -175.409 PRESSURE: 3064600 -11728 -220.831 -36.1302 -220.831 -12025.2 -1.63448 -37.1197 -11.8619 -13110.2 GPRESSURE: 3064600 158.437 93.8575 -33.8616 -27.165 143.452 81.1423 -76.4831 42.3462 -1248.14 PRESSAVG: 3064600 688.282 -69.608 4.98055 -69.608 323.478 93.2693 3.24058 79.4207 -949.553 GPRESSAVG: 3064600 698.885 -60.15 6.61753 -77.3645 322.016 94.0319 -5.98577 79.9734 -966.383 ENERGY: 3064600 6446.5713 12312.5510 5041.3029 233.5491 -113519.8661 1141.0314 1.3992 0.0000 35240.3681 -53103.0932 308.7542 -88343.4613 -52917.5189 308.5438 -12287.8339 -315.4174 456096.8180 20.7356 18.1727 SMD 3064700 -17.3729 -4.70986 -25.2446 0 0 -8.46146 PRESSURE: 3064700 -11180.7 3.19832 8.26975 3.19832 -12113.5 -112.498 10.5814 -119.472 -13514.4 GPRESSURE: 3064700 1017.77 281.64 24.4114 78.2562 542.81 -25.4005 -88.0547 -103.902 -1245.02 PRESSAVG: 3064700 729.642 20.3096 44.0042 20.3096 316.192 -7.90411 46.047 -15.8103 -1101.6 GPRESSAVG: 3064700 720.909 7.67133 46.794 29.5529 318.919 -12.9835 54.3393 -8.31083 -1093.71 ENERGY: 3064700 6420.5380 12093.9828 5083.1492 255.3444 -113689.9554 1495.3076 1.1470 0.0000 35272.1760 -53068.3104 309.0329 -88340.4864 -52881.7932 309.5889 -12269.5664 105.1870 455380.0509 -18.5873 -17.9607 SMD 3064800 -17.1817 -4.79412 -25.0114 0 0 -89.8245 PRESSURE: 3064800 -11632.3 -518.768 80.7195 -518.768 -12086.5 144.162 87.3525 137.363 -13615.3 GPRESSURE: 3064800 764.023 -247.053 94.3654 -325.739 196.01 383.542 219.668 233.861 -1421.86 PRESSAVG: 3064800 722.009 -33.5169 23.4779 -33.5169 390.821 -12.4249 29.6367 -19.9373 -1082.7 GPRESSAVG: 3064800 726.055 -35.1222 17.0512 -37.6943 387.689 -3.6185 29.1291 -30.2523 -1081.37 ENERGY: 3064800 6468.0007 12298.8894 5048.8101 249.6200 -113523.6513 1196.4977 0.4725 0.0000 35177.9586 -53083.4024 308.2074 -88261.3610 -52900.4623 308.9906 -12444.7038 -153.9435 456258.8473 10.0440 10.7921 SMD 3064900 -17.0871 -4.31322 -24.9013 0 0 -128.417 PRESSURE: 3064900 -11261.7 -116.059 -369.726 -116.059 -11771.5 -71.3918 -364.25 -81.1048 -13547.7 GPRESSURE: 3064900 874.921 53.0375 -200.266 75.7358 328.795 23.0747 -168.032 40.8069 -1245.83 PRESSAVG: 3064900 802.906 -65.9584 37.0373 -65.9584 263.805 47.1973 42.7153 42.4144 -1089.65 GPRESSAVG: 3064900 793.862 -58.6113 39.3066 -73.2819 268.786 48.713 47.7022 40.0435 -1080.33 ENERGY: 3064900 6481.3179 12244.1275 5032.1382 237.4456 -113826.4937 1464.0211 1.5201 0.0000 35301.6086 -53064.3148 309.2907 -88365.9234 -52885.7189 309.4543 -12193.6397 -14.0369 455311.7053 -7.6477 -5.8930 SMD 3065000 -17.0897 -4.70892 -24.9745 0 0 -103.337 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3065000 -11947.4 -273.97 -154.052 -273.97 -11875.6 -226.17 -146.855 -227.515 -13137.9 GPRESSURE: 3065000 267.255 40.6328 -322.172 19.9106 94.9268 -265.457 -160.085 -109.393 -937.079 PRESSAVG: 3065000 747.998 -34.8482 -60.2278 -34.8482 407.582 109.586 -53.359 104.989 -1145.45 GPRESSAVG: 3065000 749.633 -31.4404 -62.1756 -31.4487 405.847 100.371 -63.0599 122.892 -1148.28 TIMING: 3065000 CPU: 41427.8, 0.0229808/step Wall: 41427.8, 0.0229808/step, 26.7726 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3065000 6463.8346 12183.8563 5032.4080 243.8902 -113326.4678 1062.9663 0.9813 0.0000 35242.2090 -53096.3220 308.7703 -88338.5311 -52905.1886 309.9476 -12320.3121 -191.6325 456281.2959 3.3759 2.4009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3065000 WRITING COORDINATES TO DCD FILE AT STEP 3065000 WRITING COORDINATES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART VELOCITIES SMD 3065100 -17.0985 -5.0534 -24.8194 0 0 -157.564 PRESSURE: 3065100 -12137.1 -256.049 173.474 -256.049 -11677.3 215.181 178.28 214.714 -13388 GPRESSURE: 3065100 308.252 89.0668 71.1594 -101.736 539.079 363.161 60.5804 144.422 -1083.19 PRESSAVG: 3065100 567.599 -95.3629 24.5286 -95.3629 430.266 63.5526 31.2025 63.1829 -1014.59 GPRESSAVG: 3065100 579.44 -107.959 22.965 -92.8949 432.926 69.8285 43.595 66.6008 -1014.23 ENERGY: 3065100 6454.5107 12316.4447 4976.4530 246.2032 -113767.2216 1321.2708 1.0272 0.0000 35454.0764 -52997.2355 310.6266 -88451.3119 -52815.2635 310.2358 -12400.8072 -78.6211 456069.2611 -5.5758 -0.6224 SMD 3065200 -17.3238 -5.33391 -24.5166 0 0 -263.104 PRESSURE: 3065200 -11534.2 -99.7253 191.435 -99.7253 -12216.2 -105.985 193.002 -97.4191 -13474.7 GPRESSURE: 3065200 837.968 27.6247 110.89 -31.0093 69.8847 54.1805 94.3619 -84.6602 -1137.93 PRESSAVG: 3065200 690.422 50.2128 -31.6154 50.2128 478.116 93.2082 -29.5683 97.349 -1161.22 GPRESSAVG: 3065200 675.892 55.6314 -32.8018 52.0515 477.004 90.1583 -41.0036 81.5814 -1160.98 ENERGY: 3065200 6465.7856 12237.8669 5020.0188 258.0856 -113486.9371 1329.4362 1.2477 0.0000 35308.9656 -52865.5307 309.3552 -88174.4963 -52688.9299 310.0549 -12408.3690 -76.6917 456498.8526 2.4399 -2.6936 SMD 3065300 -17.5327 -5.07729 -24.7395 0 0 -186.028 PRESSURE: 3065300 -11777.3 34.0674 282.502 34.0674 -11784.4 -476.853 289.462 -466.54 -13326.5 GPRESSURE: 3065300 957.131 -217.658 117.556 -79.3607 425.684 -116.903 64.8821 -201.032 -1024.03 PRESSAVG: 3065300 762.015 31.7405 22.2106 31.7405 417.257 -99.6455 26.9258 -92.1434 -1152.51 GPRESSAVG: 3065300 761.222 31.3662 23.6628 26.1367 419.204 -94.9078 37.0098 -94.4654 -1150.6 ENERGY: 3065300 6423.5748 12315.4946 4994.2511 249.7153 -113436.7428 1278.3244 1.2966 0.0000 35190.8694 -52983.2165 308.3205 -88174.0859 -52797.0038 309.6822 -12296.0481 119.5957 455973.9075 8.9196 9.9412 SMD 3065400 -17.5692 -4.91258 -24.9544 0 0 -111.72 PRESSURE: 3065400 -11837.3 391.851 199.775 391.851 -11822.6 -171.592 199.471 -170.379 -13265.9 GPRESSURE: 3065400 478.407 150.72 -111.359 163.393 494.109 -53.7291 -8.68041 107.545 -1118.79 PRESSAVG: 3065400 703.522 1.56648 67.0795 1.56648 529.532 -5.26811 71.7536 -1.45622 -1162.5 GPRESSAVG: 3065400 711.692 2.41497 77.1985 7.50347 528.56 -10.5477 73.2215 10.7698 -1169.76 ENERGY: 3065400 6460.8028 12312.0325 5008.4050 253.0154 -113416.9095 1198.9954 1.3794 0.0000 35288.6022 -52893.6768 309.1768 -88182.2790 -52709.2636 309.3197 -12308.6064 -48.7596 455572.6723 23.5182 23.4983 SMD 3065500 -16.8266 -4.23973 -25.0481 0 0 -79.532 PRESSURE: 3065500 -11440.5 471.089 41.3896 471.089 -11496.9 -237.48 36.6944 -241.029 -13203.2 GPRESSURE: 3065500 789.973 269.576 -264.1 119.434 871.51 15.3932 -158.662 21.5492 -713.144 PRESSAVG: 3065500 774.276 133.921 93.2319 133.921 369.595 -38.7784 88.9278 -35.4227 -1111.68 GPRESSAVG: 3065500 759.736 131.961 87.1107 139.279 367.201 -32.3283 90.5207 -38.5166 -1112.68 ENERGY: 3065500 6428.1223 12159.8434 4996.4263 254.2765 -113565.1430 1407.7549 1.8701 0.0000 35416.7036 -52900.1459 310.2991 -88316.8495 -52717.0876 309.4777 -12046.8978 316.1132 455138.1285 10.7317 4.7521 SMD 3065600 -16.8058 -4.00401 -25.1406 0 0 -47.728 PRESSURE: 3065600 -11749.6 -29.8249 276.96 -29.8249 -11475.8 40.602 275.999 34.6898 -13013.3 GPRESSURE: 3065600 651.121 136.554 150.668 -113.475 816.849 209.417 261.558 177.123 -736.176 PRESSAVG: 3065600 684.778 35.6311 171.443 35.6311 341.466 31.2755 168.536 25.0062 -1042.98 GPRESSAVG: 3065600 687.928 37.8738 173.814 29.0643 340.728 28.394 155.332 26.8382 -1040.58 ENERGY: 3065600 6448.0252 12246.6022 4955.5530 239.7706 -113861.2039 1404.2395 2.5121 0.0000 35670.6507 -52893.8506 312.5241 -88564.5013 -52707.8569 310.1889 -12079.5973 243.9313 455092.2004 -5.5789 -3.9750 SMD 3065700 -17.4315 -4.54773 -25.1882 0 0 -31.5593 PRESSURE: 3065700 -10799.2 87.9564 127.064 87.9564 -11623.9 -332.478 123.309 -337.787 -13592.7 GPRESSURE: 3065700 868.309 193.725 1.69179 188.871 64.4603 -151.522 90.3946 -191.461 -1598.06 PRESSAVG: 3065700 891.878 43.6109 46.2816 43.6109 352.9 -60.8257 43.0877 -63.7635 -1274.98 GPRESSAVG: 3065700 899.475 40.4308 48.7665 44.3046 345.294 -62.6654 51.5457 -66.9367 -1269.66 ENERGY: 3065700 6441.7940 12314.4281 5009.3462 257.7885 -113434.3900 1198.3512 2.2789 0.0000 35208.6841 -53001.7190 308.4766 -88210.4031 -52812.4107 310.3686 -12005.2793 -221.7632 455312.5194 -10.0657 -8.2986 SMD 3065800 -18.0112 -4.75576 -24.9648 0 0 -109.491 PRESSURE: 3065800 -10912 -42.2512 -124.875 -42.2512 -10691.5 -26.9153 -124.655 -28.3103 -12890.5 GPRESSURE: 3065800 992.619 -16.375 -131.51 -52.8605 1082.61 60.4753 -44.1952 44.569 -703.581 PRESSAVG: 3065800 768.874 33.6883 32.0894 33.6883 381.874 -61.8731 31.9542 -63.6725 -1146.53 GPRESSAVG: 3065800 772.205 32.3739 32.2862 37.801 389.46 -64.2069 35.0546 -72.5172 -1145.72 ENERGY: 3065800 6399.3336 12333.0665 4972.8856 259.5464 -113476.4876 1302.9325 1.4152 0.0000 35165.6193 -53041.6885 308.0993 -88207.3079 -52858.1381 309.6615 -11498.0164 457.2159 455089.8678 1.4069 5.3160 SMD 3065900 -17.7152 -4.57787 -25.0954 0 0 -64.4807 PRESSURE: 3065900 -11897.5 -100.272 135.199 -100.272 -11786.5 20.3688 134.897 25.4304 -13230.4 GPRESSURE: 3065900 541.837 -56.2805 123.555 -59.1517 454.283 -34.5664 237.991 3.73536 -1116.47 PRESSAVG: 3065900 682.471 38.1157 113.24 38.1157 430.62 -46.3141 112.23 -45.744 -1111.05 GPRESSAVG: 3065900 685.797 39.3428 101.283 33.7393 439.293 -42.5447 108.771 -38.9962 -1117.5 ENERGY: 3065900 6450.1875 12356.2206 4973.4252 237.3903 -113569.4723 1279.8786 0.3706 0.0000 35266.8199 -53005.1796 308.9859 -88271.9995 -52824.0178 308.3560 -12304.7871 -40.1163 455193.3626 0.6807 2.5296 SMD 3066000 -17.3649 -4.43768 -25.2172 0 0 -22.4983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3066000 -11905.4 343.967 145.094 343.967 -12123.9 267.424 141.634 267.056 -12925 GPRESSURE: 3066000 494.116 196.128 132.63 150.568 153.598 260.981 307.957 137.221 -751.16 PRESSAVG: 3066000 641.363 44.7323 148.271 44.7323 482.959 -95.7123 145.873 -93.3407 -1093.72 GPRESSAVG: 3066000 642.051 40.8879 154.128 39.3111 480.012 -94.9362 144.438 -84.1091 -1094.59 TIMING: 3066000 CPU: 41450.8, 0.0229608/step Wall: 41450.8, 0.0229608/step, 26.7429 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3066000 6394.9156 12262.2602 5000.2536 259.2869 -113423.2438 1200.6336 0.6075 0.0000 35309.7852 -52995.5013 309.3624 -88305.2864 -52802.5645 309.1183 -12318.0991 -34.4821 455970.5384 10.2014 9.1593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3066000 WRITING COORDINATES TO DCD FILE AT STEP 3066000 WRITING COORDINATES TO RESTART FILE AT STEP 3066000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3066000 FINISHED WRITING RESTART VELOCITIES SMD 3066100 -16.8464 -4.49438 -24.8928 0 0 -135.541 PRESSURE: 3066100 -11671.1 296.291 303.024 296.291 -11694.9 301.797 300.741 302.28 -13243.6 GPRESSURE: 3066100 662.029 -83.3831 77.4723 81.5552 498.447 82.5481 106.21 150.713 -1196.84 PRESSAVG: 3066100 724.458 55.0322 91.7439 55.0322 516.675 41.8041 89.1328 41.643 -1172.83 GPRESSAVG: 3066100 717.553 59.9599 83.4742 61.6307 515.137 44.5122 90.8073 26.097 -1173.98 ENERGY: 3066100 6412.3715 12198.0308 5014.2916 250.5843 -113238.1632 1135.3264 1.1753 0.0000 35175.1090 -53051.2743 308.1824 -88226.3833 -52865.4202 308.4545 -12203.1853 -12.1215 455953.5595 22.7676 19.5701 SMD 3066200 -16.6927 -4.63655 -24.9668 0 0 -110.208 PRESSURE: 3066200 -12230.3 361.31 360.529 361.31 -11794.3 527.323 352.059 525.975 -12794.3 GPRESSURE: 3066200 471.922 92.5063 357.127 -18.3918 621.213 243.303 227.139 168.436 -726.754 PRESSAVG: 3066200 677.977 105.578 75.5478 105.578 353.956 55.7122 71.0865 55.0351 -1084.71 GPRESSAVG: 3066200 673.384 108.618 89.5074 100.044 352.46 53.9926 65.5452 64.2626 -1084.94 ENERGY: 3066200 6394.4423 12239.7529 5052.5788 249.5172 -113230.4491 1175.0600 2.9006 0.0000 35137.9555 -52978.2419 307.8569 -88116.1974 -52795.4834 309.4257 -12272.9622 122.1270 455659.9438 -17.5914 -19.6983 SMD 3066300 -17.089 -4.94792 -24.9862 0 0 -103.791 PRESSURE: 3066300 -11644.1 -23.2163 173.965 -23.2163 -12094.1 448.294 171.911 435.316 -13288.2 GPRESSURE: 3066300 847.852 -182.074 64.3219 -55.0657 348.357 28.3705 72.0643 104.356 -1185.65 PRESSAVG: 3066300 629.813 32.0254 111.775 32.0254 465.61 47.6907 106.475 39.5627 -1103.61 GPRESSAVG: 3066300 639.329 35.8922 98.2211 24.0051 466.123 46.3439 113.506 36.5313 -1104.92 ENERGY: 3066300 6459.4733 12315.4654 5033.9819 255.5081 -113460.5026 1329.6018 1.5402 0.0000 35021.3519 -53043.5800 306.8353 -88064.9319 -52861.8797 308.8674 -12342.1551 3.5211 454676.2933 -2.7294 0.1786 SMD 3066400 -17.2768 -4.98504 -25.1247 0 0 -56.0303 PRESSURE: 3066400 -11574.2 165.65 138.117 165.65 -12227 381.579 136.554 375.716 -13028.3 GPRESSURE: 3066400 655.193 -59.0029 -24.0766 201.884 73.5462 76.6197 -107.501 201.421 -1233.95 PRESSAVG: 3066400 711.473 102.845 109.643 102.845 312.751 76.1146 107.825 65.4216 -993.022 GPRESSAVG: 3066400 701.049 88.28 115.913 115.566 307.199 70.4 112.89 63.8068 -988.975 ENERGY: 3066400 6414.5888 12317.1979 5005.1515 267.9158 -113130.7362 918.1457 2.1342 0.0000 35161.2041 -53044.3982 308.0606 -88205.6023 -52858.3366 309.2669 -12276.5083 -168.4052 456225.9522 10.4004 6.4241 SMD 3066500 -16.97 -4.73171 -25.4743 0 -0 65.0497 PRESSURE: 3066500 -11230 252.556 116.357 252.556 -11731.5 167.902 102.145 170.745 -12324.9 GPRESSURE: 3066500 1223.58 -10.1903 -90.7358 23.3059 470.391 36.3231 -211.502 -131.851 -631.154 PRESSAVG: 3066500 746.401 58.4889 50.5966 58.4889 360.991 122.189 43.8948 121.54 -1028.39 GPRESSAVG: 3066500 748.355 62.7243 46.6537 52.7858 371.142 126.712 36.5885 121.987 -1033.13 ENERGY: 3066500 6388.5566 12299.5130 4991.8950 235.3603 -113409.8769 1322.3552 1.7958 0.0000 35156.9534 -53013.4475 308.0234 -88170.4010 -52830.0862 309.9919 -11762.1244 354.2726 457199.1876 26.3342 28.7888 SMD 3066600 -16.9463 -4.74252 -25.3755 0 -0 30.4113 PRESSURE: 3066600 -11486.7 43.1978 158.296 43.1978 -11352.9 -44.7026 151.851 -38.6278 -13019.7 GPRESSURE: 3066600 683.483 22.2727 34.8093 -4.7951 557.593 4.6547 163.117 -244.375 -1125.15 PRESSAVG: 3066600 646.586 -20.158 107.748 -20.158 417.46 141.472 98.4293 146.152 -1100.45 GPRESSAVG: 3066600 648.546 -5.96716 109.062 -22.9866 412.693 145.189 99.0424 145.108 -1099.79 ENERGY: 3066600 6413.4249 12228.4863 5015.3948 223.7371 -113334.6761 1280.7786 1.3474 0.0000 35145.3798 -53026.1271 307.9220 -88171.5070 -52850.5689 308.9693 -11953.0882 38.6418 457208.0139 -12.1350 -12.8494 SMD 3066700 -17.0111 -5.19511 -25.1308 0 0 -54.9604 PRESSURE: 3066700 -11250.8 107.096 221.45 107.096 -12000.5 166.79 215.903 171.39 -12985.6 GPRESSURE: 3066700 1218.9 63.6288 115.566 154.306 406.828 148.7 86.678 102.353 -737.268 PRESSAVG: 3066700 655.92 109.239 105.31 109.239 343.256 135.204 98.2461 140.767 -1036.08 GPRESSAVG: 3066700 651.036 96.3246 113.291 121.708 348.111 136.156 91.6505 136.371 -1026.87 ENERGY: 3066700 6354.7303 12183.2745 4975.0650 244.6776 -113663.8043 1489.7899 1.1076 0.0000 35331.6918 -53083.4676 309.5543 -88415.1594 -52893.1040 309.2884 -12078.9726 296.1542 456371.0701 -12.3018 -9.2417 SMD 3066800 -16.5019 -5.08481 -25.1713 0 0 -41.2295 PRESSURE: 3066800 -12372.5 123.22 -136.268 123.22 -11561.1 233.848 -141.007 234.344 -12914.2 GPRESSURE: 3066800 129.295 223.514 -32.624 121.26 629.234 -53.0372 -16.8739 6.25294 -764.458 PRESSAVG: 3066800 673.323 17.233 69.1167 17.233 383.113 193.255 64.5049 193.352 -986.629 GPRESSAVG: 3066800 673.584 16.1374 67.6401 18.1326 378.342 188.215 81.8978 199.065 -984.911 ENERGY: 3066800 6291.8294 12224.6224 4964.7904 248.9442 -113496.7261 1299.7693 0.7214 0.0000 35385.2140 -53080.8350 310.0232 -88466.0490 -52890.6512 309.5015 -12282.6011 -1.9765 456506.1359 23.2690 22.3384 SMD 3066900 -16.9884 -5.04488 -25.2078 0 0 -28.8915 PRESSURE: 3066900 -11952.3 -318.283 83.5427 -318.283 -11854.9 445.019 85.3165 441.48 -13851.8 GPRESSURE: 3066900 199.363 -141.527 159.284 4.54324 121.601 224.977 43.171 276.362 -1604.74 PRESSAVG: 3066900 622.329 72.7374 106.855 72.7374 458.279 136.881 104.317 132.67 -1081.78 GPRESSAVG: 3066900 629.588 73.0813 104.443 67.8799 450.548 132.222 88.7222 132.048 -1087.52 ENERGY: 3066900 6400.0604 12170.3693 4997.5539 249.5440 -113196.8603 1136.2809 1.5084 0.0000 35067.7026 -53173.8407 307.2414 -88241.5433 -52990.6068 308.5199 -12553.0110 -427.9245 457370.9232 -0.3923 -2.4602 SMD 3067000 -16.7224 -4.43378 -25.3092 0 -0 5.96547 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3067000 -11724.4 -84.2172 273.954 -84.2172 -11633.5 234.379 271.817 233.625 -13281.6 GPRESSURE: 3067000 732.891 102.345 82.7365 -0.601752 368.454 154.865 212.154 291.549 -1196.72 PRESSAVG: 3067000 618.378 -32.5836 99.79 -32.5836 453.417 139.319 102.897 137.171 -1091.36 GPRESSAVG: 3067000 615.679 -32.8245 107.891 -38.5399 463.523 143.321 102.11 144.045 -1097.93 TIMING: 3067000 CPU: 41473.8, 0.0229855/step Wall: 41473.8, 0.0229855/step, 26.7653 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3067000 6372.2316 12228.2705 5047.8717 241.2727 -113245.5853 1349.7222 2.1891 0.0000 34921.0786 -53082.9490 305.9568 -88004.0275 -52904.0266 308.4951 -12213.1643 -31.7919 457382.7324 -6.5229 -6.2409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3067000 WRITING COORDINATES TO DCD FILE AT STEP 3067000 WRITING COORDINATES TO RESTART FILE AT STEP 3067000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3067000 FINISHED WRITING RESTART VELOCITIES SMD 3067100 -16.7172 -3.94893 -25.5598 0 -0 92.6866 PRESSURE: 3067100 -11332.9 -85.112 -111.625 -85.112 -11600.9 318.449 -106.957 326.252 -13086.9 GPRESSURE: 3067100 1005.96 156.644 -38.178 -17.7359 627.379 295.722 162.792 153.627 -649.035 PRESSAVG: 3067100 655.355 -58.9831 53.1897 -58.9831 377.765 122.064 52.5794 124.988 -1034.69 GPRESSAVG: 3067100 663.172 -49.7682 42.5975 -58.9108 374.807 121.403 69.6565 122.565 -1038.3 ENERGY: 3067100 6251.1956 12114.1131 4936.4664 251.1221 -113642.0021 1632.7603 1.5124 0.0000 35202.1396 -53252.6925 308.4193 -88454.8321 -53059.9563 308.0040 -12006.9056 328.1025 455935.6687 -0.5229 -0.1071 SMD 3067200 -17.4644 -3.62092 -25.4777 0 -0 63.8268 PRESSURE: 3067200 -10815.1 125.741 -109.284 125.741 -11523.6 87.2984 -96.8639 79.9617 -13074.8 GPRESSURE: 3067200 1028.01 169.03 -33.2687 114.412 519.342 -22.9067 -33.644 62.3448 -842.862 PRESSAVG: 3067200 862.377 -49.3251 -10.7925 -49.3251 370.929 119.667 -0.0568709 119.803 -1174.38 GPRESSAVG: 3067200 843.515 -52.0616 -5.07408 -55.533 372.258 125.665 -11.7461 110.792 -1162.12 ENERGY: 3067200 6376.1447 12254.9780 4938.4044 238.0419 -113552.4135 1283.1962 0.8194 0.0000 35205.6611 -53255.1678 308.4501 -88460.8289 -53074.9949 307.5292 -11804.4940 234.8288 455920.5980 19.6404 17.8826 LDB: ============= START OF LOAD BALANCING ============== 41486 LDB: ============== END OF LOAD BALANCING =============== 41486 SMD 3067300 -17.5428 -3.73937 -25.4943 0 -0 69.2379 PRESSURE: 3067300 -11771.5 3.02571 187.71 3.02571 -11746.6 120.816 195.474 109.467 -13096.5 GPRESSURE: 3067300 539.485 -124.814 186.977 -81.727 225.294 -48.5299 407.371 19.29 -1217.73 PRESSAVG: 3067300 746.842 -78.0306 83.1714 -78.0306 273.116 119.459 85.9736 116.932 -967.992 GPRESSAVG: 3067300 759.737 -81.9392 80.4597 -71.0804 267.867 108.036 81.4412 133.575 -977.415 ENERGY: 3067300 6297.5544 12250.3018 5011.5806 257.3607 -113184.8973 949.7746 1.5741 0.0000 35089.6916 -53327.0596 307.4341 -88416.7512 -53142.7049 308.2374 -12204.8590 -150.9848 455761.0916 17.3221 16.7296 LDB: ============= START OF LOAD BALANCING ============== 41488.3 LDB: TIME 41488.3 LOAD: AVG 1.50696 MAX 1.54746 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22541 LDB: TIME 41488.3 LOAD: AVG 1.50696 MAX 1.54746 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22541 LDB: ============== END OF LOAD BALANCING =============== 41488.3 SMD 3067400 -17.1022 -3.92021 -25.4901 0 -0 67.4125 PRESSURE: 3067400 -10882.4 -20.1171 453.827 -20.1171 -11530.8 503.676 452.383 510.578 -13216.1 GPRESSURE: 3067400 1298.55 -266.399 284.572 -46.6722 492.52 167.227 242.272 252.144 -1166.62 PRESSAVG: 3067400 872.476 -83.6393 60.7027 -83.6393 300.8 175.538 63.2471 174.66 -1134.75 GPRESSAVG: 3067400 868.586 -90.2669 67.7783 -77.5768 302.016 181.733 62.7931 165 -1137.36 ENERGY: 3067400 6368.6789 12230.2919 4991.8846 245.4468 -113508.0979 1375.0240 0.7604 0.0000 35056.3303 -53239.6810 307.1418 -88296.0113 -53058.1092 308.0803 -11876.4479 208.1512 456111.2589 12.8415 11.0815 SMD 3067500 -17.3848 -4.03267 -25.3569 0 -0 20.8123 PRESSURE: 3067500 -11394.7 -86.3493 384.345 -86.3493 -11500.5 405.21 373.141 407.006 -12931.7 GPRESSURE: 3067500 988.811 -209.225 93.2348 -116.992 611.278 224.442 159.116 406.688 -618.027 PRESSAVG: 3067500 716.686 -36.8058 92.2715 -36.8058 293.846 229.623 84.8104 232.064 -1057.57 GPRESSAVG: 3067500 716.692 -21.7287 78.5052 -48.9523 296.204 229.505 95.7628 228.61 -1049.63 ENERGY: 3067500 6401.4778 12282.3348 5063.7182 255.8371 -113605.3151 1442.1804 1.1070 0.0000 34927.0517 -53231.6080 306.0091 -88158.6598 -53058.6224 307.6707 -11942.3133 327.3541 454763.0491 -15.6798 -12.2450 SMD 3067600 -17.4922 -3.90297 -25.2587 0 0 -13.6697 PRESSURE: 3067600 -11103.3 -81.3914 629.852 -81.3914 -11959 -84.8709 620.065 -80.7626 -13520.4 GPRESSURE: 3067600 927.627 -261.313 258.313 -319.63 229.697 -87.5945 219.564 166.874 -1131.21 PRESSAVG: 3067600 850.627 -66.6384 77.2074 -66.6384 163.682 155.212 66.8431 157.542 -1008.13 GPRESSAVG: 3067600 855.985 -69.8549 87.4399 -57.7705 168.923 163.555 55.9813 155.623 -1012.67 ENERGY: 3067600 6332.1287 12316.4229 4982.5163 233.0249 -113246.8278 1023.6147 1.5764 0.0000 35244.0625 -53113.4813 308.7866 -88357.5439 -52930.1366 308.9973 -12194.2601 8.7037 455685.9071 2.0609 4.0789 SMD 3067700 -17.3271 -3.75655 -25.3805 0 -0 28.3106 PRESSURE: 3067700 -10951.3 -260.293 83.7251 -260.293 -11781.9 188.376 76.0968 191.132 -13113.2 GPRESSURE: 3067700 936.31 -341.427 -104.484 -238.503 565.248 264.171 -135.318 126.174 -810.104 PRESSAVG: 3067700 801.36 -160.165 -4.84769 -160.165 399.921 40.7136 -11.778 41.3602 -1150.38 GPRESSAVG: 3067700 797.331 -156.771 -2.52487 -165.726 394.906 33.056 -4.34034 48.0869 -1150.46 ENERGY: 3067700 6362.4542 12212.1545 5046.1137 253.4223 -113443.5330 1193.1089 1.2672 0.0000 35136.6883 -53238.3238 307.8458 -88375.0121 -53055.5075 308.6116 -11948.7806 230.4847 455955.1913 16.9678 13.9269 SMD 3067800 -17.494 -3.87411 -25.0546 0 0 -85.2615 PRESSURE: 3067800 -11201.5 415.963 308.857 415.963 -12603 -19.7682 306.754 -18.8534 -13959.4 GPRESSURE: 3067800 560.4 215.887 137.565 225.515 -182.48 51.0065 232.358 -22.1898 -1834.74 PRESSAVG: 3067800 858.007 9.09469 77.5944 9.09469 147.739 165.514 80.1155 156.155 -1084.25 GPRESSAVG: 3067800 861.844 -3.9103 74.209 17.5696 145.564 162.167 85.5196 160.587 -1077.68 ENERGY: 3067800 6387.2315 12213.9538 4985.2405 246.1954 -113504.0736 1094.9318 0.6733 0.0000 35289.2404 -53286.6068 309.1824 -88575.8473 -53103.9470 308.3266 -12587.9641 -485.6069 455607.0300 -26.1675 -23.4226 SMD 3067900 -17.1309 -4.07467 -25.3071 0 -0 2.11421 PRESSURE: 3067900 -10876.9 -231.56 326.296 -231.56 -12101.1 240.157 324.397 243.123 -13344 GPRESSURE: 3067900 882.38 47.3698 401.445 -108.643 428.47 168.99 360.863 62.4597 -1012.49 PRESSAVG: 3067900 973.654 -132.82 163.248 -132.82 150.536 -20.6672 160.292 -16.0777 -1117.04 GPRESSAVG: 3067900 969.438 -117.969 162.227 -126.616 148.899 -16.3186 153.663 -22.7511 -1112.54 ENERGY: 3067900 6372.4630 12272.3307 4971.3581 242.8237 -113446.6614 1177.2111 0.7740 0.0000 35187.2489 -53222.4519 308.2888 -88409.7008 -53038.7331 308.7192 -12107.3253 99.4545 454425.5502 2.3849 1.9315 SMD 3068000 -17.1516 -4.19867 -25.0012 0 0 -104.479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3068000 -11451.1 -108.526 -121.176 -108.526 -11922.8 -38.8027 -121.208 -37.3916 -13635.9 GPRESSURE: 3068000 942.727 -121.347 -22.947 -7.24436 377.375 -19.9327 77.789 -241.927 -1294.49 PRESSAVG: 3068000 897.005 -172.328 36.2389 -172.328 213.969 108.499 36.6813 110.836 -1072.23 GPRESSAVG: 3068000 901.613 -168.606 32.5562 -165.842 219.222 105.947 48.0051 108.101 -1073.87 TIMING: 3068000 CPU: 41496.7, 0.0229553/step Wall: 41496.7, 0.0229553/step, 26.7238 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3068000 6356.6333 12168.7934 5128.4360 246.5539 -113363.4673 1233.2278 1.2944 0.0000 35014.5756 -53213.9530 306.7759 -88228.5285 -53031.3778 308.3686 -12336.5803 8.5358 454960.5583 12.9140 15.6554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3068000 WRITING COORDINATES TO DCD FILE AT STEP 3068000 WRITING COORDINATES TO RESTART FILE AT STEP 3068000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3068000 FINISHED WRITING RESTART VELOCITIES SMD 3068100 -17.2057 -4.3876 -25.1873 0 0 -40.2003 PRESSURE: 3068100 -10915.9 11.0204 235.754 11.0204 -11514.2 -75.7853 233.113 -81.5824 -13298.8 GPRESSURE: 3068100 1275.36 -21.7948 350.787 24.6512 681.447 -48.3599 114.626 -137.966 -833.097 PRESSAVG: 3068100 842.43 -155.114 149.849 -155.114 274.305 79.6077 148.748 76.7954 -1161.67 GPRESSAVG: 3068100 838.138 -166.991 155.59 -167.985 274.153 84.2916 135.124 79.1432 -1161.25 ENERGY: 3068100 6331.1240 12208.3418 5054.6569 254.5745 -113656.0817 1451.7106 2.4997 0.0000 35143.1208 -53210.0533 307.9022 -88353.1742 -53032.7608 308.1245 -11909.6075 374.5700 454305.4272 -14.9787 -16.3202 SMD 3068200 -17.2682 -3.95663 -25.5356 0 -0 80.4442 PRESSURE: 3068200 -11323.3 -348.543 -119.966 -348.543 -12294.8 593.28 -124.847 590.889 -13450.2 GPRESSURE: 3068200 843.569 -220.581 41.7706 -127.627 266.669 284.339 89.1462 270.11 -1323.99 PRESSAVG: 3068200 932.966 -32.4551 102.861 -32.4551 280.693 61.4859 96.7895 57.3824 -1184.34 GPRESSAVG: 3068200 932.005 -27.6585 101.153 -46.9476 283.945 61.4249 91.6837 55.8644 -1182.89 ENERGY: 3068200 6477.2530 12358.9251 5018.8281 239.0334 -113368.7543 1163.4174 2.5146 0.0000 34909.3128 -53199.4699 305.8537 -88108.7827 -53018.7971 308.2099 -12356.0875 -71.2520 455883.9762 9.7718 11.0187 SMD 3068300 -17.4603 -3.80491 -25.272 0 0 -11.4604 PRESSURE: 3068300 -10953.3 -337.398 382.352 -337.398 -12192.4 555.709 389.996 564.8 -13823.9 GPRESSURE: 3068300 1020.85 -100.981 324.85 -89.0856 244.225 400.207 317.031 299.49 -1458.31 PRESSAVG: 3068300 875.053 -123.731 139.243 -123.731 257.72 81.2165 140.255 82.8703 -1071.5 GPRESSAVG: 3068300 872.951 -126.546 140.547 -107.169 250.059 86.8603 152.792 84.4141 -1073.59 ENERGY: 3068300 6486.9874 12170.7849 4997.1877 247.3012 -113422.1892 1229.5006 2.4654 0.0000 35076.4670 -53211.4949 307.3182 -88287.9620 -53034.1195 308.8116 -12323.1971 -64.4127 455447.7999 20.4249 16.4737 SMD 3068400 -17.7601 -4.30847 -25.1772 0 0 -44.7511 PRESSURE: 3068400 -11298.4 109.346 480.991 109.346 -12303.4 -14.7593 484.417 -18.6974 -13785.4 GPRESSURE: 3068400 793.478 203.454 458.352 161.48 245.104 -67.6014 197.742 43.6002 -1321.13 PRESSAVG: 3068400 860.785 -129.376 267.001 -129.376 289.296 185.555 272.29 185.934 -1154.88 GPRESSAVG: 3068400 859.162 -130.769 262.117 -133.977 287.434 178.86 260.995 194.613 -1153.83 ENERGY: 3068400 6346.9632 12272.3798 5000.3979 248.5863 -113316.8998 1096.7416 1.7772 0.0000 35078.4101 -53271.6436 307.3352 -88350.0537 -53089.4412 308.7885 -12462.4053 -94.1838 455712.7550 -1.5987 -2.4113 SMD 3068500 -17.5646 -4.08508 -25.2709 0 0 -12.5583 PRESSURE: 3068500 -11267.8 48.4749 -209.302 48.4749 -12072.4 354.933 -204.935 344.122 -13700.1 GPRESSURE: 3068500 792.206 118.595 -89.0334 65.2939 317.642 260.616 -79.1263 195.877 -1295.63 PRESSAVG: 3068500 976.8 -90.7625 132.475 -90.7625 178.118 86.516 146.465 69.9462 -1182.96 GPRESSAVG: 3068500 976.33 -90.2324 137.52 -90.1671 180.358 91.7417 150.266 67.1167 -1184.9 ENERGY: 3068500 6303.0025 12190.4874 5035.7619 267.8285 -113605.5416 1363.6940 1.2053 0.0000 35157.1884 -53286.3735 308.0254 -88443.5619 -53100.3898 308.4405 -12346.7739 -61.9282 455538.5875 -9.3473 -9.4027 SMD 3068600 -17.0466 -3.99622 -25.2491 0 0 -20.4482 PRESSURE: 3068600 -11399.5 -165.968 88.9255 -165.968 -12444.5 56.3488 98.3131 46.5765 -13141.6 GPRESSURE: 3068600 645.491 -95.934 80.5758 -197.528 -280.34 -5.46707 -58.6125 285.622 -1297.25 PRESSAVG: 3068600 879.136 -40.161 236.246 -40.161 144.509 164.264 241.697 156.136 -1064.63 GPRESSAVG: 3068600 885.172 -41.3956 240.009 -36.4932 135.463 154.686 245.426 162.924 -1065.82 ENERGY: 3068600 6378.7730 12240.9274 5018.4769 244.1623 -113329.7346 1087.4173 0.7673 0.0000 35117.8316 -53241.3787 307.6806 -88359.2103 -53059.1237 308.6553 -12328.5501 -310.6991 456441.2337 -13.6614 -15.0604 SMD 3068700 -17.3656 -3.88712 -25.3088 0 0 -0.0671656 PRESSURE: 3068700 -11729.2 -226.329 105.032 -226.329 -12141.5 -328.046 117.005 -333.591 -13147.1 GPRESSURE: 3068700 558.182 -48.9904 47.1355 -36.2596 243.625 -144.78 -32.2053 -91.7806 -1151.65 PRESSAVG: 3068700 818.674 -37.3845 163.664 -37.3845 261.035 190.167 175.857 177.658 -1082.75 GPRESSAVG: 3068700 821.471 -38.1049 152.893 -41.5 270.815 196.295 171.17 165.94 -1085.21 ENERGY: 3068700 6393.3558 12128.2899 5008.9310 267.1865 -113570.8157 1158.3102 1.0543 0.0000 35322.2107 -53291.4773 309.4712 -88613.6880 -53110.9382 309.0282 -12339.2850 -116.6147 455987.4468 -1.0132 2.3592 SMD 3068800 -17.0922 -4.13826 -25.1123 0 0 -68.6973 PRESSURE: 3068800 -11367.8 52.637 234.829 52.637 -12009 -559.042 249.87 -558.068 -13131.1 GPRESSURE: 3068800 796.949 266.782 190.056 121.566 318.06 -254.312 47.696 -279.063 -1040.02 PRESSAVG: 3068800 744.002 6.32569 97.8495 6.32569 318.346 121.166 111.183 118.785 -1104.99 GPRESSAVG: 3068800 741.388 2.49615 99.6337 13.8368 321.989 117.909 121.877 123.824 -1110.61 ENERGY: 3068800 6383.5107 12271.8747 5034.5954 243.5976 -113355.8701 1160.1697 1.4296 0.0000 35031.9178 -53228.7747 306.9279 -88260.6924 -53048.4274 307.9893 -12169.2959 24.9962 456180.3058 -14.2127 -15.7432 SMD 3068900 -16.8713 -4.48965 -25.0052 0 0 -106.25 PRESSURE: 3068900 -12207.5 381.439 2.00747 381.439 -12575.7 -109.088 14.2147 -109.134 -13511.1 GPRESSURE: 3068900 169.271 167.181 -226.375 170.636 -295.846 -35.4897 170.091 -44.918 -1617.22 PRESSAVG: 3068900 679.675 5.1943 131.729 5.1943 361.153 -4.59884 143.861 -4.68692 -979.979 GPRESSAVG: 3068900 676.397 10.2297 135.443 1.6351 363.57 -12.3991 135.208 -2.39161 -974.598 ENERGY: 3068900 6399.7244 12122.0391 5036.9416 248.0894 -113218.1485 895.7077 1.8826 0.0000 35295.3336 -53218.4301 309.2358 -88513.7637 -53026.2342 309.1832 -12764.7392 -581.2649 456569.2761 20.2832 21.7896 SMD 3069000 -16.8521 -4.62879 -25.1295 0 0 -63.3906 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3069000 -11432 49.3534 -73.4219 49.3534 -11869.4 21.8495 -64.3812 22.4625 -13058.6 GPRESSURE: 3069000 948.882 94.3096 26.7518 -103.997 457.954 -81.1976 19.7042 84.5066 -1034.81 PRESSAVG: 3069000 630.783 148.343 28.4228 148.343 321.643 111.615 40.0773 113.896 -1081.24 GPRESSAVG: 3069000 636.346 147.563 32.8175 145.984 313.987 114.507 48.1397 110.072 -1076.64 TIMING: 3069000 CPU: 41519.8, 0.0230679/step Wall: 41519.8, 0.0230679/step, 26.8485 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3069000 6420.7444 12298.9594 4960.5346 249.0151 -113314.6139 1233.8737 0.5433 0.0000 35039.8946 -53111.0488 306.9978 -88150.9434 -52926.5730 308.1769 -12119.9926 124.0091 456757.5895 -42.9366 -42.1034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3069000 WRITING COORDINATES TO DCD FILE AT STEP 3069000 WRITING COORDINATES TO RESTART FILE AT STEP 3069000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3069000 FINISHED WRITING RESTART VELOCITIES SMD 3069100 -17.0942 -4.32449 -25.0081 0 0 -105.917 PRESSURE: 3069100 -11425.3 150.578 39.849 150.578 -11713.9 -239.736 45.5797 -240.679 -13032.8 GPRESSURE: 3069100 994.113 -48.2447 21.626 193.345 598.181 -62.8496 42.8094 -216.989 -892.937 PRESSAVG: 3069100 791.768 -32.8549 99.9375 -32.8549 344.485 -86.7744 106.28 -85.197 -1119.07 GPRESSAVG: 3069100 789.11 -37.446 89.4649 -16.5778 347.116 -79.8466 100.477 -83.0169 -1121.05 ENERGY: 3069100 6290.4247 12270.9039 4994.7189 249.5044 -113569.0460 1493.9743 1.0279 0.0000 35139.0675 -53129.4243 307.8667 -88268.4918 -52939.0094 309.0156 -12057.3379 233.1190 456129.9145 5.7280 5.0588 SMD 3069200 -17.3623 -4.19347 -25.4357 0 -0 42.2905 PRESSURE: 3069200 -11840.8 291.238 82.1653 291.238 -12185.5 -280.803 86.0885 -286.757 -13317.1 GPRESSURE: 3069200 460.753 100.079 58.9604 133.918 111.628 -179.657 27.6019 -201.555 -1254.93 PRESSAVG: 3069200 748.52 24.2895 62.1543 24.2895 274.209 -123.075 66.0731 -129.346 -930.104 GPRESSAVG: 3069200 749.142 28.3622 70.9394 5.84015 276.939 -130.206 65.5736 -141.19 -942.622 ENERGY: 3069200 6237.0748 12155.3902 5010.1225 241.4696 -113533.6650 1282.6947 2.0619 0.0000 35404.1870 -53200.6643 310.1895 -88604.8512 -53008.4560 308.7703 -12447.7940 -227.5167 455945.1781 30.8748 27.8196 SMD 3069300 -17.5604 -4.50387 -25.0415 0 0 -95.0043 PRESSURE: 3069300 -11133.2 -176.974 95.2234 -176.974 -11261.5 -353.685 103.05 -356.007 -13077.3 GPRESSURE: 3069300 1176.76 -130.469 0.85861 -151.669 864.043 -363.526 26.0493 -289.921 -682.357 PRESSAVG: 3069300 760.269 68.3985 140.22 68.3985 279.484 45.7854 146.739 43.9772 -1167.41 GPRESSAVG: 3069300 756.791 64.2009 137.039 65.3124 279.112 50.7919 139.058 50.7902 -1155.35 ENERGY: 3069300 6319.9115 12212.9675 5002.4592 235.6639 -113602.8700 1297.7787 1.6721 0.0000 35393.9346 -53138.4825 310.0996 -88532.4171 -52952.9646 309.4650 -11823.9917 452.8148 454606.0050 -42.5529 -39.8152 SMD 3069400 -17.0182 -4.87495 -25.1707 0 0 -50.4894 PRESSURE: 3069400 -11679.5 71.5066 74.0907 71.5066 -11950.6 257.387 78.1185 261.889 -13444.6 GPRESSURE: 3069400 415.671 -25.5047 158.22 -88.6307 33.5231 208.294 117.517 -31.2344 -1450.87 PRESSAVG: 3069400 813.788 -35.2999 81.4184 -35.2999 376.537 51.0585 89.1986 51.7579 -1108.26 GPRESSAVG: 3069400 821.541 -26.6059 77.6437 -20.8516 373.43 53.2331 94.5521 49.974 -1111.84 ENERGY: 3069400 6380.0536 12282.8966 5006.1415 240.5770 -113435.4502 1093.6447 2.0146 0.0000 35272.6904 -53157.4317 309.0374 -88430.1221 -52971.6877 309.6002 -12358.2216 -333.8916 454953.6444 27.3561 27.7093 SMD 3069500 -17.1493 -4.99401 -25.0056 0 0 -108.187 PRESSURE: 3069500 -11707.9 297.777 32.4803 297.777 -11758.2 28.6006 23.382 25.2632 -13595.5 GPRESSURE: 3069500 560.758 184.738 88.2873 -65.5103 274.003 166.371 -36.7758 163.484 -1478.58 PRESSAVG: 3069500 740.503 -21.0952 -11.3763 -21.0952 305.914 1.43916 -13.4126 1.78753 -1128.95 GPRESSAVG: 3069500 739.877 -22.2228 -6.01077 -27.2672 305.667 5.07043 0.748454 10.351 -1125.74 ENERGY: 3069500 6339.6015 12338.6549 4977.7444 245.2067 -113185.6713 948.8882 2.3333 0.0000 35127.5615 -53205.6809 307.7658 -88333.2424 -53023.7382 309.3371 -12353.8477 -214.6073 456115.1987 -27.5099 -26.7323 SMD 3069600 -17.2753 -4.94163 -25.0385 0 0 -97.1082 PRESSURE: 3069600 -11157.8 222.973 374.775 222.973 -11771.6 -44.4575 363.153 -56.0782 -13138.8 GPRESSURE: 3069600 1182.34 192.937 296.633 176.97 404.082 -67.7603 260.423 36.3484 -921.022 PRESSAVG: 3069600 866.717 94.8132 88.4277 94.8132 457.274 -0.917194 80.3395 -8.98201 -1184.71 GPRESSAVG: 3069600 853.256 75.2591 89.1598 104.97 462.775 -18.2616 64.9996 1.73715 -1184.5 ENERGY: 3069600 6334.3369 12288.4866 4944.5212 239.4014 -113375.0160 1205.2267 2.1071 0.0000 35213.4602 -53147.4759 308.5184 -88360.9361 -52960.4717 308.3854 -12022.7032 221.7990 455601.7724 46.4256 43.8435 SMD 3069700 -17.7764 -4.40493 -24.9879 0 0 -115.013 PRESSURE: 3069700 -11847.4 98.3605 381.317 98.3605 -11746.8 -126.964 380.27 -134.67 -13240.3 GPRESSURE: 3069700 536.097 66.8545 268.732 9.93874 546.664 74.8862 164.753 55.4389 -934.175 PRESSAVG: 3069700 658.71 87.9506 114.722 87.9506 395.269 4.74813 110.026 -4.22751 -1097.34 GPRESSAVG: 3069700 662.542 103.012 101.188 62.6875 383.824 17.0855 122.453 -14.4084 -1093.22 ENERGY: 3069700 6332.6700 12277.2440 4976.5582 262.1687 -113603.7994 1208.4614 2.5183 0.0000 35438.4914 -53105.6873 310.4900 -88544.1787 -52915.9057 308.8649 -12278.1698 49.5288 455092.9404 -14.4542 -15.6168 SMD 3069800 -17.6176 -4.41194 -25.7147 0 -0 137.104 PRESSURE: 3069800 -11040.8 -404.082 321.708 -404.082 -11826.5 11.5468 316.173 11.6914 -13481.2 GPRESSURE: 3069800 1012.64 -278.17 113.607 -236.729 609.467 50.2115 258.262 159.038 -863.842 PRESSAVG: 3069800 681.183 -49.8731 182.361 -49.8731 447.08 -36.0709 177.735 -42.6469 -1064.69 GPRESSAVG: 3069800 686.625 -49.8972 194.557 -32.4216 460.049 -42.0893 168.648 -46.6778 -1062.05 ENERGY: 3069800 6420.7820 12268.9543 5021.0453 253.1692 -113472.0551 1298.3138 2.6354 0.0000 35118.9856 -53088.1695 307.6907 -88207.1551 -52911.0679 308.8460 -12116.1615 252.7532 454445.0684 21.1902 28.2075 SMD 3069900 -17.6806 -4.15454 -25.3879 0 -0 23.2546 PRESSURE: 3069900 -10713.9 -378.006 122.048 -378.006 -12012.3 94.517 119.708 92.5852 -13697.3 GPRESSURE: 3069900 1286.72 -220.743 16.7077 -272.593 403.058 48.4335 155.957 186.729 -1118.12 PRESSAVG: 3069900 760.549 49.9501 138.738 49.9501 430.794 98.0263 135.54 97.159 -1215.38 GPRESSAVG: 3069900 764.641 39.1452 128.576 48.8013 430.116 97.0093 137.635 94.7714 -1217.6 ENERGY: 3069900 6401.8478 12276.0261 5042.2552 252.5085 -113705.8250 1407.8944 1.9793 0.0000 35328.5525 -52994.7612 309.5268 -88323.3138 -52807.2891 308.8816 -12141.1705 190.5520 454350.5759 -8.0111 -7.6147 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3070000 -17.2771 -4.55256 -25.7715 0 -0 156.167 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3070000 -11469.2 75.2028 211.401 75.2028 -12562.9 -200.095 215.601 -210.906 -14184.9 GPRESSURE: 3070000 589.766 -72.457 173.318 129.163 236.39 27.3715 169.997 -105.348 -1597.84 PRESSAVG: 3070000 886.645 37.9217 73.519 37.9217 435.809 32.8165 75.3504 25.5426 -1262.45 GPRESSAVG: 3070000 871.513 44.3161 86.7549 46.5979 431.918 47.1225 75.046 27.0582 -1262.32 TIMING: 3070000 CPU: 41542.8, 0.0229768/step Wall: 41542.8, 0.0229768/step, 26.7361 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070000 6449.4516 12160.1699 5020.8397 263.3937 -113180.0884 1017.3883 1.5475 0.0000 35206.3219 -53060.9757 308.4559 -88267.2976 -52877.8854 309.3022 -12739.0074 -257.2292 455165.8134 20.0003 13.7044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3070000 WRITING COORDINATES TO DCD FILE AT STEP 3070000 WRITING COORDINATES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART VELOCITIES SMD 3070100 -17.1566 -4.25065 -25.3762 0 -0 18.4808 PRESSURE: 3070100 -11492.4 100.007 431.793 100.007 -11466.4 342.519 441.377 326.378 -13669.4 GPRESSURE: 3070100 684.482 54.2825 104.057 1.21227 475.16 447.89 213.864 212.338 -1491.98 PRESSAVG: 3070100 742.438 -14.1948 97.154 -14.1948 474.786 139.13 105.778 125.559 -1166.7 GPRESSAVG: 3070100 746.964 -0.929664 86.0891 -27.1844 463.476 134.147 101.258 125.859 -1172.82 ENERGY: 3070100 6424.0792 12304.5310 4988.3666 268.0542 -113332.5345 1139.9339 2.9147 0.0000 35087.4649 -53117.1899 307.4145 -88204.6548 -52930.9211 308.8914 -12209.4177 -110.7798 456062.7842 16.8402 12.5392 SMD 3070200 -17.7189 -4.0562 -25.3706 0 -0 16.1885 PRESSURE: 3070200 -10825.4 -389.603 133.065 -389.603 -11223.5 16.3141 146.556 -11.1483 -13357.1 GPRESSURE: 3070200 1103.52 -95.1428 116.137 -245.779 636.98 -9.29845 92.055 105.012 -1287.73 PRESSAVG: 3070200 717.304 20.4603 77.113 20.4603 391.824 91.5546 80.8179 73.7465 -1172.36 GPRESSAVG: 3070200 718.361 4.00592 83.624 19.6085 387.625 95.5526 78.4543 72.8709 -1169.42 ENERGY: 3070200 6321.3983 12226.7022 4917.6822 275.7898 -113576.0442 1355.4325 2.1129 0.0000 35385.4573 -53091.4691 310.0254 -88476.9264 -52902.9999 309.5655 -11802.0159 150.9226 456517.4063 -21.0774 -21.1459 SMD 3070300 -17.643 -4.18471 -25.2302 0 0 -32.9171 PRESSURE: 3070300 -11477.2 -30.779 156.257 -30.779 -11569.9 67.0323 150.812 48.7718 -13586.4 GPRESSURE: 3070300 531.608 103.814 263.175 189.016 381.168 120.995 38.2269 11.1346 -1440.4 PRESSAVG: 3070300 818.132 -31.8464 113.092 -31.8464 387.23 98.0204 120.036 69.9315 -1167.96 GPRESSAVG: 3070300 818.21 -23.1164 117.509 -43.6262 393.256 88.0051 117.423 68.9438 -1162.52 ENERGY: 3070300 6337.0884 12167.5695 4958.7261 239.3992 -113547.3893 1334.2002 1.8695 0.0000 35409.6032 -53098.9332 310.2369 -88508.5364 -52901.9200 309.1029 -12211.1824 -175.8759 456239.7061 12.4687 16.3137 SMD 3070400 -17.3419 -4.31341 -25.3793 0 -0 18.4995 PRESSURE: 3070400 -11161 -392.611 195.891 -392.611 -11344 14.9818 184.18 -4.18529 -12805 GPRESSURE: 3070400 863.705 -121.995 20.8376 -120.56 759.364 160.695 218.361 85.6656 -605.013 PRESSAVG: 3070400 665.321 -94.7863 90.6694 -94.7863 393.821 33.6177 82.7007 16.9085 -1052.22 GPRESSAVG: 3070400 665.765 -93.0149 92.9517 -76.4454 405.146 40.3343 89.0159 12.8869 -1058.37 ENERGY: 3070400 6365.7387 12176.7779 4984.5328 261.6908 -113738.3089 1344.2482 3.6757 0.0000 35367.3329 -53234.3118 309.8666 -88601.6447 -53049.3839 309.5726 -11769.9946 339.3517 455406.0843 2.3073 4.1787 SMD 3070500 -17.4708 -4.90119 -24.9395 0 0 -134.612 PRESSURE: 3070500 -11402.5 -224.546 -253.527 -224.546 -11872.7 83.3728 -265.838 65.2106 -12647.2 GPRESSURE: 3070500 771.666 -48.8228 -209.776 -42.9623 295.292 -6.78867 -203.86 -41.9479 -479.034 PRESSAVG: 3070500 725.092 -40.0628 63.1361 -40.0628 320.969 157.111 52.4439 135.74 -1150.04 GPRESSAVG: 3070500 737.162 -48.6696 51.9143 -38.0568 314.612 146.937 59.5462 141.069 -1149.84 ENERGY: 3070500 6432.2257 12130.9443 4949.0979 240.6414 -113742.0420 1556.9825 4.7610 0.0000 35155.3256 -53272.0636 308.0091 -88427.3892 -53088.0779 308.7593 -11974.1386 195.9745 455798.3964 -34.6592 -32.6883 SMD 3070600 -16.9053 -5.11504 -24.816 0 0 -177.877 PRESSURE: 3070600 -11552.6 31.4173 -205.408 31.4173 -11432 354.607 -215.767 340.557 -12213.1 GPRESSURE: 3070600 932.108 33.8746 -35.8511 -108.787 870.081 166.682 -12.3986 46.3716 83.0347 PRESSAVG: 3070600 641.335 -4.40819 -106.711 -4.40819 412.959 190.425 -119.507 173.182 -1140.55 GPRESSAVG: 3070600 637.783 1.07854 -105.41 -18.3306 414.488 190.699 -120.724 171.281 -1139.63 ENERGY: 3070600 6423.3727 12183.5317 4977.7833 253.2009 -113952.2600 1494.2133 2.4247 0.0000 35291.8785 -53325.8549 309.2055 -88617.7334 -53139.3577 308.6868 -11732.5718 628.4079 455973.4321 -28.7521 -29.1193 SMD 3070700 -16.556 -5.06114 -24.8691 0 0 -159.763 PRESSURE: 3070700 -11771.9 -473.863 -63.4072 -473.863 -11923.6 342.72 -78.324 323.401 -13369.6 GPRESSURE: 3070700 678.733 -199.623 -51.0865 -215.614 -36.0112 203.405 -207.807 85.4266 -1068.23 PRESSAVG: 3070700 811.967 -47.5801 -28.0314 -47.5801 337.225 111.547 -38.502 95.9391 -1048.27 GPRESSAVG: 3070700 808.859 -48.0172 -25.8847 -41.1253 340.253 121.287 -42.1219 93.5068 -1048.21 ENERGY: 3070700 6403.3935 12163.1284 4961.0607 226.6834 -113687.4204 1362.2873 4.1473 0.0000 35166.8441 -53399.8758 308.1100 -88566.7199 -53217.4747 308.8297 -12355.0354 -141.8371 456058.4618 33.6406 33.6352 SMD 3070800 -16.9416 -5.02107 -24.9401 0 0 -135.435 PRESSURE: 3070800 -11617.4 -39.3851 -100.985 -39.3851 -12382 192.369 -111.152 174.581 -13196.6 GPRESSURE: 3070800 702.369 208.565 -29.6946 99.2514 -354.051 77.9974 -156.509 154.518 -1144.19 PRESSAVG: 3070800 810.967 -97.082 -37.9693 -97.082 244.489 148.023 -50.1789 130.297 -1074.69 GPRESSAVG: 3070800 811.748 -96.7431 -18.2244 -86.4607 243.599 151.731 -56.6518 118.208 -1078.15 ENERGY: 3070800 6454.6080 12291.1650 4973.5543 235.7938 -113421.8462 1091.2249 3.1732 0.0000 35056.1017 -53316.2253 307.1398 -88372.3270 -53127.6042 308.1869 -12398.6530 -265.2913 456109.0823 -6.4098 -7.6023 SMD 3070900 -17.5043 -4.60373 -25.2582 0 0 -25.2918 PRESSURE: 3070900 -11369.8 -355.487 248.688 -355.487 -11695.5 126.829 243.657 120.056 -13418.3 GPRESSURE: 3070900 888.995 -64.6171 129.635 -50.0107 496.827 434.272 122.321 79.538 -1335.66 PRESSAVG: 3070900 782.416 -59.5982 87.9766 -59.5982 372.901 149.004 78.1358 140.867 -1114.15 GPRESSAVG: 3070900 781.68 -54.2168 67.7076 -64.2507 372.422 139.825 83.2736 153.859 -1114.84 ENERGY: 3070900 6289.0858 12323.1296 5006.4668 256.1334 -113748.6564 1377.7650 5.0515 0.0000 35162.5325 -53328.4918 308.0722 -88491.0242 -53140.3188 308.9978 -12161.1860 16.7209 455722.8489 13.7208 13.0866 SMD 3071000 -17.4505 -4.51701 -25.4641 0 -0 45.9016 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3071000 -11417 -324.059 -0.0835357 -324.059 -12122.6 418.511 -2.12042 407.036 -12908.4 GPRESSURE: 3071000 723.09 -119.182 -36.4415 -113.292 277.662 458.814 33.2323 263.761 -885.078 PRESSAVG: 3071000 763.45 -175.65 136.337 -175.65 444.082 171.683 135.331 162.983 -1177.43 GPRESSAVG: 3071000 759.058 -177.806 145.245 -183.569 446.339 171.476 127.509 167.761 -1173.94 TIMING: 3071000 CPU: 41565.7, 0.0229721/step Wall: 41565.7, 0.0229721/step, 26.7243 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3071000 6352.5653 12322.5102 4959.9559 251.4915 -113680.5996 1210.7726 4.3549 0.0000 35235.6442 -53343.3050 308.7128 -88578.9492 -53160.4004 308.7474 -12149.3415 38.5582 456336.3778 10.0348 10.4854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3071000 WRITING COORDINATES TO DCD FILE AT STEP 3071000 WRITING COORDINATES TO RESTART FILE AT STEP 3071000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3071000 FINISHED WRITING RESTART VELOCITIES SMD 3071100 -17.5641 -4.42943 -25.5274 0 -0 67.532 PRESSURE: 3071100 -11093.4 -22.9134 169.465 -22.9134 -11988.3 623.217 166.242 610.139 -12995.7 GPRESSURE: 3071100 1334.18 87.2884 106.883 104.311 547.608 213.432 39.6796 360.501 -604.241 PRESSAVG: 3071100 917.549 -35.9041 139.897 -35.9041 133.481 92.6017 137.307 78.8704 -1104.3 GPRESSAVG: 3071100 916.998 -37.3239 136.141 -28.8692 145.525 102.496 145.955 73.6507 -1103.87 ENERGY: 3071100 6356.3360 12271.7286 4958.4700 241.5993 -113753.0685 1457.9449 4.2313 0.0000 35104.5273 -53358.2311 307.5640 -88462.7584 -53172.8697 307.7435 -12025.7882 425.8489 454976.1040 -17.7559 -13.7829 SMD 3071200 -17.1512 -4.38583 -25.3646 0 -0 10.6216 PRESSURE: 3071200 -11423.8 -63.901 62.5205 -63.901 -12259.3 156.564 57.1947 140.324 -13984.9 GPRESSURE: 3071200 602.704 -78.6768 129.845 -94.0218 163.229 63.9636 142.021 17.7873 -1681.95 PRESSAVG: 3071200 906.016 -48.0688 76.3455 -48.0688 285.712 73.2298 70.7849 59.3213 -1151.3 GPRESSAVG: 3071200 911.79 -49.507 78.5182 -45.2296 277.915 62.1066 70.3944 71.076 -1148.18 ENERGY: 3071200 6373.5552 12241.5831 5042.0673 265.4933 -113521.0906 1043.5062 3.3415 0.0000 35142.4916 -53409.0524 307.8967 -88551.5440 -53220.2367 308.3133 -12555.9904 -305.3403 456161.5126 13.4768 13.8420 LDB: ============= START OF LOAD BALANCING ============== 41578 LDB: ============== END OF LOAD BALANCING =============== 41578 SMD 3071300 -16.5822 -4.83518 -25.3062 0 0 -10.0186 PRESSURE: 3071300 -10882.4 54.8943 284.145 54.8943 -11577 428.633 277.456 415.577 -13670 GPRESSURE: 3071300 1192.34 103.147 124.849 -50.0896 700.566 246.32 140.205 152.323 -1253.61 PRESSAVG: 3071300 925.773 -3.50901 94.8657 -3.50901 356.577 149.983 88.8969 136.139 -1264.87 GPRESSAVG: 3071300 911.698 -1.49927 102.185 -7.12984 353.4 146.982 80.7094 128.721 -1259.66 ENERGY: 3071300 6380.1289 12293.1470 4972.9236 244.2642 -113897.2270 1364.7813 2.8019 0.0000 35282.1407 -53357.0395 309.1202 -88639.1802 -53166.0640 308.5247 -12043.1285 213.1010 455828.6340 5.8273 1.8140 LDB: ============= START OF LOAD BALANCING ============== 41580.3 LDB: TIME 41580.3 LOAD: AVG 1.51355 MAX 1.57137 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.233 LDB: TIME 41580.3 LOAD: AVG 1.51355 MAX 1.57137 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.233 LDB: ============== END OF LOAD BALANCING =============== 41580.3 SMD 3071400 -16.4148 -5.11503 -25.1883 0 0 -51.3005 PRESSURE: 3071400 -11565.2 415.458 191.987 415.458 -11689.3 254.838 185.84 242.782 -13652.9 GPRESSURE: 3071400 837.902 175.919 203.427 220.535 589.86 242.184 24.1076 47.0039 -1091.57 PRESSAVG: 3071400 876.98 87.654 93.1238 87.654 400.861 77.6669 87.4719 64.6299 -1224.72 GPRESSAVG: 3071400 885.43 78.9239 84.4151 77.5522 398.328 90.9466 97.3975 61.218 -1229.39 ENERGY: 3071400 6395.8872 12297.0535 5047.8934 239.9272 -113804.0675 1394.6254 1.9299 0.0000 35030.7054 -53396.0455 306.9173 -88426.7508 -53210.5591 308.4530 -12302.4761 112.0631 454963.6188 17.7067 18.1211 SMD 3071500 -16.391 -4.91477 -24.9864 0 0 -121.792 PRESSURE: 3071500 -11451.4 250.047 109.567 250.047 -12041.1 115.723 106.405 107.824 -13748.6 GPRESSURE: 3071500 518.063 -73.8951 104.271 -81.5503 169.688 17.5299 343.673 94.2887 -1516.14 PRESSAVG: 3071500 712.473 98.0664 62.2455 98.0664 454.75 95.7117 57.0119 84.1271 -1099.11 GPRESSAVG: 3071500 714.813 102.472 69.5744 106.585 447.772 94.9273 57.1776 93.6152 -1103.28 ENERGY: 3071500 6367.1025 12127.6745 4988.4277 237.9488 -113518.5647 1095.6022 2.5491 0.0000 35310.0329 -53389.2270 309.3645 -88699.2599 -53199.7871 308.3037 -12413.6914 -276.1286 455538.9319 22.7029 19.7685 SMD 3071600 -16.11 -4.92067 -25.3282 0 0 -3.40132 PRESSURE: 3071600 -11800.5 141.474 -35.2744 141.474 -11765 -101.944 -43.0769 -120.421 -13511.3 GPRESSURE: 3071600 649.673 -47.8259 -48.2552 38.9868 343.977 -70.2716 -3.39966 -186.556 -1322.81 PRESSAVG: 3071600 682.131 -8.18276 144.637 -8.18276 479.054 14.9387 137.645 1.18219 -1163.61 GPRESSAVG: 3071600 683.986 -6.90833 132 -11.5529 482.857 9.85052 140.395 -3.71476 -1161.8 ENERGY: 3071600 6421.1525 12208.6298 5068.9185 241.3893 -113548.5086 1115.9719 3.1563 0.0000 35138.4718 -53350.8186 307.8614 -88489.2903 -53171.1986 307.7309 -12358.9163 -109.7197 455161.6923 -0.8078 1.6798 SMD 3071700 -15.9366 -5.15554 -25.1421 0 0 -68.41 PRESSURE: 3071700 -11943 252.982 174.484 252.982 -12309.3 158.4 166.425 145.842 -13871.9 GPRESSURE: 3071700 470.905 -47.7274 46.4883 111.926 176.769 350.864 -64.2532 261.914 -1301.5 PRESSAVG: 3071700 608.565 115.685 61.9161 115.685 497.942 118.026 55.3985 103.616 -1070.95 GPRESSAVG: 3071700 610.624 117.439 61.5808 118.163 501.779 117.677 51.3936 103.702 -1070.91 ENERGY: 3071700 6533.4032 12197.3836 5019.2234 257.2489 -113468.1828 1074.5927 3.6393 0.0000 35080.0568 -53302.6348 307.3496 -88382.6916 -53119.9116 307.8753 -12708.0656 -217.9404 455330.6749 11.8528 13.8306 SMD 3071800 -16.2801 -4.97086 -25.0252 0 0 -109.344 PRESSURE: 3071800 -11375 7.15547 175.255 7.15547 -11929.2 -77.6661 169.327 -86.4025 -13401.9 GPRESSURE: 3071800 764.551 117.284 104.106 -7.91865 447.895 37.6538 32.9418 -43.7354 -1152.83 PRESSAVG: 3071800 702.554 -42.1722 27.5275 -42.1722 400.595 148.113 22.3725 137.6 -1141.93 GPRESSAVG: 3071800 695.991 -44.2971 39.0355 -51.3159 399.194 150.248 21.5223 132.128 -1147.5 ENERGY: 3071800 6393.6157 12384.4122 5000.1131 231.4159 -113345.7483 964.6415 2.4996 0.0000 35014.5866 -53354.4638 306.7760 -88369.0504 -53172.6385 308.4590 -12235.3769 19.8715 456228.8948 -12.9262 -17.4378 SMD 3071900 -16.8833 -5.10293 -24.9737 0 0 -127.611 PRESSURE: 3071900 -11197.7 -14.7283 122.801 -14.7283 -12428.8 -16.6402 123.844 -28.5559 -13610.7 GPRESSURE: 3071900 924.322 -34.7047 16.5404 161.684 53.1498 -73.378 33.7441 27.3166 -1311.61 PRESSAVG: 3071900 655.31 31.9879 39.2504 31.9879 412.845 23.8555 35.4866 8.92018 -1117.43 GPRESSAVG: 3071900 653.506 39.9888 40.8215 43.447 404.658 24.0297 37.2699 -0.513514 -1114.62 ENERGY: 3071900 6385.7237 12221.3246 5052.3297 242.5249 -113440.2520 1163.8587 0.8356 0.0000 34965.7369 -53407.9179 306.3480 -88373.6548 -53219.8266 308.0710 -12412.4074 -111.3780 455633.8160 -16.4242 -18.8194 SMD 3072000 -16.7369 -5.37185 -24.99 0 0 -122.281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3072000 -11763.2 -278.762 179.834 -278.762 -12063.5 -92.3 179.957 -100.12 -13467.6 GPRESSURE: 3072000 404.006 -20.5725 -56.5045 3.12133 473.776 -188.573 3.24158 50.1446 -1324.59 PRESSAVG: 3072000 690.3 -59.3055 21.8667 -59.3055 433.486 155.204 22.0043 144.582 -1115.05 GPRESSAVG: 3072000 696.779 -49.7475 10.8712 -60.6735 433.648 146.59 20.7457 153.377 -1113.87 TIMING: 3072000 CPU: 41588.7, 0.0229951/step Wall: 41588.7, 0.0229951/step, 26.7446 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3072000 6366.9235 12161.5162 4970.7425 220.2680 -113451.1712 1246.6638 1.6328 0.0000 35226.3321 -53257.0923 308.6312 -88483.4244 -53072.2570 308.0948 -12431.4418 -148.9364 456262.3656 2.9132 5.5184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3072000 WRITING COORDINATES TO DCD FILE AT STEP 3072000 WRITING COORDINATES TO RESTART FILE AT STEP 3072000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3072000 FINISHED WRITING RESTART VELOCITIES SMD 3072100 -16.5049 -5.34612 -24.9727 0 0 -128.642 PRESSURE: 3072100 -11246.8 -18.9858 561.024 -18.9858 -11355.4 538.018 559.449 522.565 -12700 GPRESSURE: 3072100 982.386 -140.977 438.65 -37.1698 769.919 466.554 335.829 481.563 -855.414 PRESSAVG: 3072100 685.507 -96.4474 83.9221 -96.4474 466.784 112.482 82.2669 101.932 -1055.24 GPRESSAVG: 3072100 681.315 -114.023 91.5227 -92.6706 472.764 112.857 79.38 107.618 -1057.15 ENERGY: 3072100 6478.5153 12183.9657 5002.5576 238.3578 -113440.0009 1230.5474 1.2905 0.0000 35047.0927 -53257.6740 307.0608 -88304.7667 -53079.9959 308.4246 -11767.4074 298.9638 455337.2243 32.3512 32.3093 SMD 3072200 -16.1627 -5.31778 -25.1834 0 0 -55.7935 PRESSURE: 3072200 -11338.1 -70.7351 194.424 -70.7351 -11492 -21.6216 196.706 -40.6362 -12990.3 GPRESSURE: 3072200 823.495 -96.708 245.266 59.1445 586.067 112.447 254.195 -90.4614 -944.858 PRESSAVG: 3072200 665.62 -144.84 97.1208 -144.84 476.468 203.006 95.6242 190.287 -1141.27 GPRESSAVG: 3072200 671.759 -138.289 97.0474 -155.662 467.247 199.649 105.447 198.848 -1137.72 ENERGY: 3072200 6289.9773 12243.8975 5041.9266 239.9350 -113313.8450 1157.9238 1.9182 0.0000 35033.8447 -53304.4218 306.9448 -88338.2666 -53116.1590 307.6203 -11940.1202 154.9014 455553.5239 0.2712 0.4287 SMD 3072300 -16.437 -5.18711 -25.075 0 0 -93.7909 PRESSURE: 3072300 -11544.9 -83.5893 20.4998 -83.5893 -12245.1 232.07 15.3339 211.274 -12971.1 GPRESSURE: 3072300 718.88 -5.47436 -7.03128 -67.1146 85.2042 153.358 167.011 92.117 -1127.7 PRESSAVG: 3072300 593.812 37.231 54.6262 37.231 377.279 85.1549 55.7501 59.4891 -927.615 GPRESSAVG: 3072300 589.784 34.9221 51.2375 44.7968 385.261 83.3982 56.3388 50.8322 -926.585 ENERGY: 3072300 6489.7298 12224.3756 4974.6320 232.4062 -113300.7411 1027.9840 2.0410 0.0000 35058.8451 -53290.7275 307.1638 -88349.5725 -53108.3794 307.3235 -12253.7215 -107.8706 455963.4319 14.4920 16.1532 SMD 3072400 -16.8518 -4.65612 -25.1937 0 0 -52.9117 PRESSURE: 3072400 -11037.6 48.4371 160.606 48.4371 -12078.2 -76.2837 148.624 -95.8531 -13287.4 GPRESSURE: 3072400 1245.34 302.793 173.292 194.394 258.503 -139.754 159.287 62.6552 -1185.82 PRESSAVG: 3072400 723.279 34.9954 111.934 34.9954 345.826 66.7712 101.951 44.433 -1058.26 GPRESSAVG: 3072400 727.18 39.1695 118.081 30.4351 351.197 73.5582 87.8773 43.5915 -1057.93 ENERGY: 3072400 6354.2768 12255.6228 5012.9468 247.0764 -113387.6869 1262.9772 1.7852 0.0000 34984.8189 -53268.1828 306.5152 -88253.0017 -53088.7090 307.8044 -12134.3973 106.0090 456067.0906 3.6166 6.8142 SMD 3072500 -17.2849 -4.63528 -25.3974 0 -0 17.4931 PRESSURE: 3072500 -12270.4 -68.267 114.099 -68.267 -11952.6 159.88 104.518 139.253 -13808.9 GPRESSURE: 3072500 239.522 88.1147 -23.6059 31.0514 194.501 92.2624 -66.167 126.868 -1222.09 PRESSAVG: 3072500 792.573 94.7648 16.969 94.7648 324.444 99.6641 7.52305 81.9453 -1071.9 GPRESSAVG: 3072500 788.858 94.2116 6.84947 88.9733 319.018 97.1211 7.49031 86.6187 -1073.44 ENERGY: 3072500 6294.9802 12112.3039 5028.9316 258.9191 -113275.7851 1033.1417 1.8547 0.0000 35275.8982 -53269.7557 309.0655 -88545.6539 -53080.6578 307.5985 -12677.2923 -262.6883 456430.5093 15.0395 11.4792 SMD 3072600 -17.5179 -4.45492 -25.5022 0 -0 53.5527 PRESSURE: 3072600 -11018 -209.346 323.266 -209.346 -11376.3 259.44 313.407 228.637 -13434.3 GPRESSURE: 3072600 1105.95 -117.343 119.191 -18.0992 900.503 61.9956 189.875 68.5624 -1130.76 PRESSAVG: 3072600 715.702 -18.018 89.5883 -18.018 438.833 182.677 78.126 156.292 -1215.78 GPRESSAVG: 3072600 712.723 -21.6213 87.3063 -9.47202 443.475 180.18 83.8852 160.748 -1214.15 ENERGY: 3072600 6305.0530 12388.2640 4951.0389 239.7176 -113410.3062 1237.7065 3.3385 0.0000 35047.3663 -53237.8216 307.0632 -88285.1879 -53052.7406 308.7334 -11942.8727 291.8959 455945.4642 -20.4143 -19.3177 SMD 3072700 -17.0747 -4.94097 -25.2501 0 0 -34.3672 PRESSURE: 3072700 -12187.5 -153.821 149.393 -153.821 -11939.3 91.555 142.052 63.0789 -13771.3 GPRESSURE: 3072700 399.305 -87.1571 118.124 -261.009 433.371 22.1956 -59.8595 -10.3516 -1305.13 PRESSAVG: 3072700 720.93 -96.7332 16.4901 -96.7332 397.447 96.9873 7.3015 66.6956 -1131.46 GPRESSAVG: 3072700 722.777 -98.7596 21.3448 -91.5571 397.457 104.173 15.5597 51.8826 -1136.73 ENERGY: 3072700 6342.2194 12230.2773 4898.9780 239.7674 -113665.1035 1296.9804 2.1966 0.0000 35360.0044 -53294.6801 309.8024 -88654.6846 -53102.9017 308.4389 -12632.7059 -157.4843 456396.0000 -4.3612 -5.4979 SMD 3072800 -16.9055 -5.28095 -24.8629 0 0 -169.221 PRESSURE: 3072800 -12143.8 -49.9902 20.008 -49.9902 -11858.4 134.821 19.7074 111.137 -13251.2 GPRESSURE: 3072800 386.253 37.7343 -35.2665 92.126 331.067 84.5833 -23.8429 197.388 -1009.17 PRESSAVG: 3072800 656.376 60.9601 67.8976 60.9601 446.937 102.905 63.0212 77.5905 -1061.66 GPRESSAVG: 3072800 655.956 59.7652 68.2538 57.9024 441.183 101.319 48.0105 84.6275 -1057.86 ENERGY: 3072800 6357.8421 12306.0883 5003.1207 232.2628 -113255.7891 954.4116 2.1184 0.0000 35146.4120 -53253.5331 307.9310 -88399.9452 -53065.8640 307.6520 -12417.7876 -97.2835 455948.8987 13.8849 13.0947 SMD 3072900 -17.0679 -4.99452 -25.0374 0 0 -108.936 PRESSURE: 3072900 -11619.8 -196.866 369.438 -196.866 -11816.9 -114.914 361.599 -136.862 -12571.9 GPRESSURE: 3072900 640.296 12.3796 151.314 -65.1885 291.002 -367.195 -106.974 -20.9693 -776.229 PRESSAVG: 3072900 583.535 -43.477 109.489 -43.477 472.112 176.748 105.176 153.419 -1002.04 GPRESSAVG: 3072900 583.51 -37.1005 103.159 -50.9959 465.041 182.28 107.87 153.094 -1009.28 ENERGY: 3072900 6340.9259 12292.6499 4959.0466 233.9317 -113615.2492 1416.1579 2.8502 0.0000 35142.3317 -53227.3553 307.8953 -88369.6870 -53044.4473 308.9406 -12002.8665 51.6895 455337.7986 17.8689 13.0917 SMD 3073000 -17.6253 -4.90396 -24.9534 0 0 -138.464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3073000 -11601 -101.016 297.059 -101.016 -12351 -91.2536 300.464 -104.787 -13611.2 GPRESSURE: 3073000 423.531 -72.4399 -71.0156 -107.53 -200.665 0.645739 -58.5602 25.8156 -1720.34 PRESSAVG: 3073000 782.744 30.1852 119.539 30.1852 219.261 93.421 118.759 75.4461 -975.618 GPRESSAVG: 3073000 784.082 24.938 117.88 26.9845 224.23 84.238 118.169 76.8044 -978.295 TIMING: 3073000 CPU: 41611.6, 0.0228822/step Wall: 41611.6, 0.0228822/step, 26.6069 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3073000 6449.5397 12253.2528 5040.5566 220.4609 -113719.5005 1288.5532 1.0820 0.0000 35265.8048 -53200.2504 308.9770 -88466.0552 -53012.9538 308.9408 -12521.0658 -499.1593 456179.9796 8.7957 10.0053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3073000 WRITING COORDINATES TO DCD FILE AT STEP 3073000 WRITING COORDINATES TO RESTART FILE AT STEP 3073000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3073000 FINISHED WRITING RESTART VELOCITIES SMD 3073100 -17.3042 -4.55067 -25.1614 0 0 -66.5701 PRESSURE: 3073100 -11466.8 -134.071 167.974 -134.071 -11409.1 158.682 162.984 154.46 -13221.3 GPRESSURE: 3073100 769.343 -94.1884 52.6641 -110.796 419.704 126.839 -0.759386 124.013 -930.064 PRESSAVG: 3073100 860.689 -26.0027 111.345 -26.0027 429.779 93.0785 111.8 87.8556 -1202.56 GPRESSAVG: 3073100 864.389 -27.3861 118.504 -25.8728 435.134 89.6155 120.074 89.0348 -1190.87 ENERGY: 3073100 6453.4864 12224.1923 5028.2414 217.8844 -113740.1784 1351.8454 2.5126 0.0000 35209.5622 -53252.4537 308.4843 -88462.0158 -53066.7535 309.2275 -12032.3997 86.3279 455756.4160 29.3023 36.2188 SMD 3073200 -17.7154 -4.86173 -24.9781 0 0 -130.574 PRESSURE: 3073200 -11784.5 64.3735 220.789 64.3735 -11444 703.219 219.428 707.543 -13397.7 GPRESSURE: 3073200 592.383 -92.9346 75.0568 -97.5104 586.896 506.021 25.3423 398.332 -1084.87 PRESSAVG: 3073200 741.192 14.8054 130.206 14.8054 315.852 179.267 127.007 175.959 -1086.66 GPRESSAVG: 3073200 741.251 13.4988 135.248 15.8182 310.678 189.424 116.877 170.801 -1083.46 ENERGY: 3073200 6408.8553 12259.5596 5025.5867 241.6393 -113644.3908 1311.0254 2.2074 0.0000 35058.3224 -53337.1948 307.1592 -88395.5171 -53151.4572 307.9950 -12208.7715 31.4685 455779.7784 -9.8717 -10.5110 SMD 3073300 -17.4365 -4.8981 -24.9073 0 0 -155.538 PRESSURE: 3073300 -11224.6 405.686 212.057 405.686 -11720.8 449.804 212.774 453.728 -13215.2 GPRESSURE: 3073300 1183.29 326.869 -17.3444 298.902 541.233 86.926 -14.5164 169.681 -607.72 PRESSAVG: 3073300 660.539 2.82988 118.737 2.82988 485.334 214.09 118.849 218.59 -1087.28 GPRESSAVG: 3073300 660.205 3.92265 117.7 4.47939 482.018 218.703 121.496 218.05 -1088.75 ENERGY: 3073300 6417.7266 12400.4814 4934.8844 236.5365 -113969.2741 1435.6599 2.9190 0.0000 35134.8641 -53406.2022 307.8298 -88541.0663 -53225.3236 308.2010 -12053.5582 372.2667 455112.6275 19.5296 17.8250 SMD 3073400 -16.9765 -4.59643 -25.1229 0 0 -80.9827 PRESSURE: 3073400 -11931.3 -196.564 189.036 -196.564 -12116.4 276.903 184.065 274.47 -13038.7 GPRESSURE: 3073400 380.658 -161.415 263.408 -301.589 -14.8959 -69.8131 297.884 90.6336 -848.307 PRESSAVG: 3073400 637.643 -16.8936 189.133 -16.8936 322.891 68.1242 186.086 69.237 -976.726 GPRESSAVG: 3073400 640.312 -17.0089 179 -15.1738 328.854 64.6024 191.717 74.7597 -976.779 ENERGY: 3073400 6449.4674 12233.0302 5013.7689 243.2795 -113542.6717 1222.0540 2.4515 0.0000 35031.5009 -53347.1191 306.9242 -88378.6200 -53156.9759 308.4125 -12362.1389 -160.8483 456458.8863 -5.3974 -2.5377 SMD 3073500 -16.8001 -4.33017 -25.2173 0 0 -48.529 PRESSURE: 3073500 -11420.1 -119.855 -395.769 -119.855 -11897.8 669.922 -404.388 672.912 -12960.4 GPRESSURE: 3073500 926.473 -277.996 -356.765 -124.846 467.8 334.075 -222.449 254.716 -703.705 PRESSAVG: 3073500 606.118 -8.94553 129.618 -8.94553 434.489 226.202 121.712 223.553 -1017.65 GPRESSAVG: 3073500 603.641 -0.711076 138.905 -9.61482 431.649 228.305 115.883 213.763 -1020.98 ENERGY: 3073500 6354.3446 12396.0409 5094.5174 241.2952 -113948.4924 1451.3957 2.1730 0.0000 34972.8562 -53435.8695 306.4104 -88408.7257 -53252.4077 308.1043 -12092.7762 230.1895 455101.1311 7.6531 4.7706 SMD 3073600 -16.4899 -4.23811 -25.1974 0 0 -55.7784 PRESSURE: 3073600 -11647.1 -18.2312 -254.364 -18.2312 -12318.6 228.556 -261.786 232.576 -13237.2 GPRESSURE: 3073600 396.792 -29.4012 -32.9555 184.126 103.734 154.524 -7.60656 86.4285 -1021.8 PRESSAVG: 3073600 676.816 -41.4509 47.1063 -41.4509 400.082 74.3618 41.0192 75.5932 -1042.64 GPRESSAVG: 3073600 672.432 -50.4436 38.4034 -34.4264 402.9 79.4345 45.0692 73.5316 -1048.37 ENERGY: 3073600 6397.4922 12094.7805 5082.0746 230.6984 -113506.8867 1090.5985 2.1502 0.0000 35201.2921 -53407.8002 308.4118 -88609.0923 -53222.5510 308.1045 -12400.9699 -173.7577 455587.6184 11.4200 8.9868 SMD 3073700 -16.8142 -4.39668 -24.5709 0 0 -273.796 PRESSURE: 3073700 -11620.9 -42.6497 343.295 -42.6497 -12288.3 25.0796 337.579 22.3596 -13382.8 GPRESSURE: 3073700 427.077 42.698 417.552 -14.0225 -3.45179 133.223 112.259 144.644 -1161.26 PRESSAVG: 3073700 608.974 -42.9373 152.956 -42.9373 343.102 53.0081 144.464 53.3739 -979.182 GPRESSAVG: 3073700 621.327 -40.0523 164.251 -32.8242 336.829 36.197 138.366 63.737 -980.541 ENERGY: 3073700 6405.8628 12168.8672 4975.3787 253.5024 -113221.5060 1108.3745 1.6053 0.0000 34951.1330 -53356.7821 306.2201 -88307.9150 -53171.0369 307.1122 -12430.6524 -245.8784 455836.0061 -9.0355 -7.4616 SMD 3073800 -17.3496 -4.81923 -25.1721 0 0 -65.291 PRESSURE: 3073800 -11311.8 -23.5702 258.133 -23.5702 -11865.1 162.139 248.835 158.727 -13092.3 GPRESSURE: 3073800 669.903 -60.7376 26.8409 64.2479 486.721 -91.8066 -90.4415 125.956 -749.605 PRESSAVG: 3073800 687.941 -45.7705 49.1446 -45.7705 354.087 123.853 40.0993 119.309 -1018.79 GPRESSAVG: 3073800 680.782 -49.4191 42.9364 -60.7573 360.401 120.081 58.8817 117.739 -1020.25 ENERGY: 3073800 6310.6723 12240.3445 5028.3977 260.1171 -113726.0094 1325.0125 1.9023 0.0000 35267.9198 -53291.6432 308.9956 -88559.5630 -53104.6027 308.7598 -12089.7223 135.6730 454325.9517 7.7468 6.9779 SMD 3073900 -17.2565 -4.48116 -25.1206 0 0 -83.5145 PRESSURE: 3073900 -12227.1 72.7663 309.545 72.7663 -12264 234.075 296.609 235.434 -14286.2 GPRESSURE: 3073900 -20.9092 -39.2915 270.612 100.824 56.3423 126.533 -59.7873 112.223 -1872.59 PRESSAVG: 3073900 738.553 -11.7192 131.956 -11.7192 361.704 35.6384 119.157 37.1799 -998.419 GPRESSAVG: 3073900 733.35 -4.67523 128.509 -24.015 354.895 42.7524 100.079 37.6566 -992.89 ENERGY: 3073900 6379.4825 12297.1202 4992.3903 237.5741 -113414.1678 1163.7360 1.3846 0.0000 35140.0725 -53202.4076 307.8755 -88342.4801 -53016.8074 308.9740 -12925.7755 -612.3856 456757.7964 33.9461 31.7850 SMD 3074000 -17.5491 -5.4228 -25.0129 0 0 -121.278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3074000 -11191.8 47.6451 -36.0947 47.6451 -11851.6 574.468 -38.6206 571.679 -12869.8 GPRESSURE: 3074000 1022.5 -82.4943 -21.232 49.3259 580.147 322.866 84.8429 275.522 -856.528 PRESSAVG: 3074000 660.543 -89.1135 107.644 -89.1135 353.148 112.57 103.76 111.198 -1089.58 GPRESSAVG: 3074000 661.164 -85.7306 108.508 -78.5763 358.434 108.881 123.134 117.299 -1086.2 TIMING: 3074000 CPU: 41634.6, 0.0230034/step Wall: 41634.6, 0.0230034/step, 26.7415 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3074000 6415.4535 12146.2637 4973.5972 234.1269 -113680.7899 1403.4030 1.6256 0.0000 35343.2015 -53163.1186 309.6551 -88506.3201 -52979.5719 309.4915 -11971.0764 248.7047 455933.8543 -25.2954 -22.1996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3074000 WRITING COORDINATES TO DCD FILE AT STEP 3074000 WRITING COORDINATES TO RESTART FILE AT STEP 3074000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3074000 FINISHED WRITING RESTART VELOCITIES SMD 3074100 -17.2872 -5.59509 -25.0541 0 0 -107.323 PRESSURE: 3074100 -11491.8 -203.253 250.776 -203.253 -11870.4 521.209 248.836 515.303 -12945 GPRESSURE: 3074100 681.309 -125.445 44.7816 -156.041 432.877 371.21 113.48 269.177 -967.545 PRESSAVG: 3074100 602.993 -42.4299 130.993 -42.4299 379.603 76.6748 128.368 72.2708 -1030.11 GPRESSAVG: 3074100 599.66 -44.408 133.282 -38.3999 384.47 80.6193 115.504 75.1854 -1033.87 ENERGY: 3074100 6407.7066 12271.3317 4956.9727 236.3485 -113302.8660 1261.8013 1.5605 0.0000 35053.9953 -53113.1494 307.1213 -88167.1447 -52927.7816 308.3856 -12102.3972 48.8803 457430.8218 -15.8394 -16.5803 SMD 3074200 -16.919 -5.55085 -25.4908 0 -0 44.0607 PRESSURE: 3074200 -12262.5 24.5748 -110.505 24.5748 -11979.9 159.879 -110.918 165.598 -13468.2 GPRESSURE: 3074200 428.768 206.672 -368.292 25.4614 300.215 64.0617 -14.6774 194.606 -1168.65 PRESSAVG: 3074200 577.301 -65.3106 13.8917 -65.3106 436.156 83.1797 11.6936 83.6199 -1108.31 GPRESSAVG: 3074200 581.086 -66.071 18.0298 -65.0713 430.778 87.3978 8.89535 73.5886 -1102.06 ENERGY: 3074200 6475.5906 12228.0618 5036.4136 244.2025 -113607.2285 1309.3771 1.1575 0.0000 35144.7904 -53167.6351 307.9168 -88312.4254 -52987.6302 308.2852 -12570.2018 -146.5572 456519.1446 -31.6187 -30.0662 SMD 3074300 -16.9873 -5.08011 -25.1034 0 0 -90.8903 PRESSURE: 3074300 -12172 120.658 33.7631 120.658 -11688.2 5.93677 38.8811 12.6317 -12931.9 GPRESSURE: 3074300 538.09 144.929 -47.3296 182.279 509.297 -44.1108 350.891 114.995 -783.57 PRESSAVG: 3074300 625.709 50.8534 -47.1486 50.8534 420.043 37.024 -43.4493 44.0841 -1020.51 GPRESSAVG: 3074300 623.954 47.096 -46.9643 52.24 412.768 32.3236 -30.5688 50.3261 -1023.62 ENERGY: 3074300 6382.1309 12389.9632 5045.9681 254.6343 -113680.6101 1383.1001 2.7490 0.0000 35076.7840 -53145.2805 307.3210 -88222.0645 -52960.0903 308.5803 -12264.0376 87.9389 456342.2764 8.4144 4.3679 SMD 3074400 -17.2899 -5.29975 -25.2869 0 0 -27.4878 PRESSURE: 3074400 -11933.8 -78.3177 282.115 -78.3177 -12069.4 -31.0502 279.208 -22.9017 -13114.3 GPRESSURE: 3074400 314.193 106.392 270.804 -88.9099 129.387 40.7108 262.272 32.4439 -1081.67 PRESSAVG: 3074400 639.961 -10.4456 30.52 -10.4456 364.487 -17.0578 33.474 -11.6002 -1036.69 GPRESSAVG: 3074400 639.746 -4.57473 26.4522 -16.4072 367.924 -11.5033 26.0284 -24.7599 -1041.84 ENERGY: 3074400 6395.3267 12183.7145 5004.2330 262.2344 -113658.8435 1419.3411 3.8360 0.0000 35227.2801 -53162.8775 308.6395 -88390.1577 -52976.0753 308.2312 -12372.4706 -212.6968 455552.0924 -10.7481 -11.3898 SMD 3074500 -17.562 -4.79719 -25.3017 0 0 -22.6965 PRESSURE: 3074500 -10811 -222.997 -47.7707 -222.997 -12089 -193.906 -59.5287 -195.253 -13349.2 GPRESSURE: 3074500 1146.42 -195.828 32.7232 7.70718 300.068 -24.742 249.182 -111.378 -854.494 PRESSAVG: 3074500 671.811 -71.5131 45.6261 -71.5131 341.689 106.691 36.0606 109.155 -1070.38 GPRESSAVG: 3074500 668.868 -78.6606 55.4279 -65.3792 344.934 91.7868 35.4771 125.444 -1063.82 ENERGY: 3074500 6494.5719 12257.7012 5032.8501 228.6058 -113499.5749 1195.7859 4.4853 0.0000 35162.4150 -53123.1597 308.0712 -88285.5747 -52935.7040 308.8561 -12083.0704 197.3327 455223.5736 -18.9597 -16.6711 SMD 3074600 -17.5709 -5.06616 -25.1452 0 0 -77.4013 PRESSURE: 3074600 -11503.7 160.985 226.104 160.985 -12125.9 130.865 218.244 124.964 -13716.8 GPRESSURE: 3074600 753.071 194.628 158.994 86.1037 176.485 77.062 178.617 44.6527 -1206.72 PRESSAVG: 3074600 798.807 -22.5699 -33.2154 -22.5699 253.589 50.2433 -45.0955 44.8642 -1064.2 GPRESSAVG: 3074600 797.787 -15.1956 -41.4893 -23.901 258.332 57.6056 -42.2422 28.6338 -1066.23 ENERGY: 3074600 6430.9182 12300.3789 5044.7253 238.0892 -113539.7515 1137.4629 3.6771 0.0000 35198.6814 -53185.8186 308.3890 -88384.5000 -53006.1615 309.4945 -12448.7950 -92.3888 454422.7158 -3.9346 -3.3705 SMD 3074700 -17.3516 -5.40043 -24.9743 0 0 -137.122 PRESSURE: 3074700 -11456.9 15.7838 34.8234 15.7838 -11903 12.3789 31.5773 7.96991 -13777.4 GPRESSURE: 3074700 990.429 21.4015 76.6801 79.0029 452.74 81.7253 -7.22811 -11.805 -1502.92 PRESSAVG: 3074700 707.936 -36.409 -13.462 -36.409 407.382 41.6803 -19.0668 38.1822 -1067.07 GPRESSAVG: 3074700 715.385 -33.05 -16.0255 -45.4719 400.865 38.7348 -13.656 45.0068 -1062.22 ENERGY: 3074700 6550.2096 12304.7603 4974.6460 265.6886 -113670.5559 1368.1104 4.4086 0.0000 35037.0257 -53165.7066 306.9726 -88202.7323 -52984.9293 308.8475 -12379.1257 -19.9159 454961.1509 16.0836 18.0109 SMD 3074800 -16.4539 -5.15161 -25.1563 0 0 -74.2329 PRESSURE: 3074800 -11372 -59.3734 -159.584 -59.3734 -11408.8 -172.546 -166.824 -176.822 -13371.7 GPRESSURE: 3074800 806.943 89.6532 11.0987 -221.006 836.038 -16.2737 66.4186 -83.0177 -1023.66 PRESSAVG: 3074800 740.226 36.5746 9.29398 36.5746 318.091 26.8774 6.43419 24.5319 -1106.16 GPRESSAVG: 3074800 731.288 34.3973 13.3185 41.1669 325.399 31.5331 8.09324 27.6829 -1107.06 ENERGY: 3074800 6442.3234 12333.9020 5012.1434 229.3221 -113829.6036 1413.0293 4.1235 0.0000 35228.0758 -53166.6842 308.6465 -88394.7599 -52982.5348 308.8296 -12050.8345 206.4402 455197.6438 -15.9476 -16.7913 SMD 3074900 -16.7908 -5.11839 -25.3058 0 0 -22.6554 PRESSURE: 3074900 -11674.7 86.8081 162.008 86.8081 -12078.3 -19.623 155.629 -25.2661 -13023.1 GPRESSURE: 3074900 607.857 -137.229 -47.0595 17.5901 359.217 177.831 104.908 33.7594 -1115.94 PRESSAVG: 3074900 739.319 -26.2836 90.6063 -26.2836 339.735 57.1687 83.5233 54.1836 -1047.83 GPRESSAVG: 3074900 744.45 -21.4901 84.3032 -27.2431 340.271 56.7946 73.1256 60.1623 -1054.95 ENERGY: 3074900 6404.5284 12308.9883 4962.4803 246.6981 -113674.5511 1334.1379 1.9468 0.0000 35350.3664 -53065.4048 309.7179 -88415.7712 -52877.6833 309.0681 -12258.6899 -49.6225 456547.1618 10.4076 9.9231 SMD 3075000 -17.115 -4.85546 -25.428 0 -0 19.4682 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3075000 -11325.8 8.71294 -283.083 8.71294 -12005.4 -3.04654 -295.779 -3.02957 -13402.7 GPRESSURE: 3075000 692.254 80.018 -391.299 -63.48 148.431 -7.65776 -299.611 -1.40828 -1227.53 PRESSAVG: 3075000 659.194 58.5847 -32.5116 58.5847 476.044 -40.5682 -41.2706 -43.5002 -1117.19 GPRESSAVG: 3075000 657.185 46.862 -26.3011 56.5801 471.252 -35.1819 -45.4465 -58.1281 -1113.9 TIMING: 3075000 CPU: 41657.6, 0.0229439/step Wall: 41657.6, 0.0229439/step, 26.6659 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3075000 6502.9343 12279.4245 5060.3126 242.8254 -113291.6305 1126.5258 2.5840 0.0000 35152.5230 -52924.5010 307.9845 -88077.0240 -52738.9728 309.0772 -12244.6371 -128.9492 457108.5258 6.0150 4.8445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3075000 WRITING COORDINATES TO DCD FILE AT STEP 3075000 WRITING COORDINATES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART VELOCITIES SMD 3075100 -17.1835 -4.25848 -25.2173 0 0 -54.0829 PRESSURE: 3075100 -11717.9 385.087 -252.885 385.087 -12180.4 -84.1185 -263.047 -78.4173 -13167.5 GPRESSURE: 3075100 498.787 173.881 -290.176 83.7171 -69.2818 -76.7401 -24.6691 95.8227 -990.672 PRESSAVG: 3075100 706.664 -83.6664 -0.735976 -83.6664 321.639 -33.3275 -15.1547 -31.8104 -994.452 GPRESSAVG: 3075100 712.27 -79.7517 0.800298 -75.1935 320.207 -30.3 -13.3324 -28.0147 -989.05 ENERGY: 3075100 6475.6355 12345.8965 5024.9766 251.6112 -113646.7637 1371.2662 4.1948 0.0000 35298.1852 -52874.9978 309.2607 -88173.1830 -52683.3536 309.9299 -12355.2930 -187.0556 455829.9819 11.2839 14.4754 SMD 3075200 -17.334 -4.30551 -25.1658 0 0 -72.319 PRESSURE: 3075200 -11829.2 -49.1166 -24.2601 -49.1166 -11912.8 -60.7955 -38.7413 -57.6083 -13376.2 GPRESSURE: 3075200 309.345 -239.424 48.1432 -75.0785 368.983 -271.552 80.9608 60.1933 -1174.82 PRESSAVG: 3075200 645.723 27.764 49.2546 27.764 355.676 31.8477 37.7797 37.336 -1007.22 GPRESSAVG: 3075200 649.24 26.3555 51.1982 25.8348 363.037 26.0145 41.9667 40.0536 -1016.41 ENERGY: 3075200 6506.9803 12366.7019 4978.8035 250.1242 -113465.2608 1170.2386 3.9763 0.0000 35378.0392 -52810.3969 309.9604 -88188.4360 -52625.8582 310.4075 -12372.7329 -165.4963 455687.7858 -1.9403 -1.3775 LDB: ============= START OF LOAD BALANCING ============== 41669.8 LDB: ============== END OF LOAD BALANCING =============== 41669.8 SMD 3075300 -16.933 -5.11235 -25.2436 0 0 -45.6566 PRESSURE: 3075300 -10771 153.57 16.6487 153.57 -11474.7 462.159 11.4154 467.085 -13234.5 GPRESSURE: 3075300 1471.14 -26.8606 -113.13 -17.937 862.377 259.789 -5.20465 415.736 -769.112 PRESSAVG: 3075300 714.363 -36.928 -101.663 -36.928 400.413 77.3459 -112.073 82.4277 -1099.86 GPRESSAVG: 3075300 712.59 -30.2906 -109.41 -48.8851 391.47 76.9684 -117.373 90.1707 -1100.66 ENERGY: 3075300 6409.4413 12440.2068 5032.1730 233.8462 -113710.6426 1535.2126 4.7012 0.0000 35216.2966 -52838.7651 308.5433 -88055.0616 -52654.0736 310.8779 -11826.7697 521.4699 455509.0243 4.9722 1.1338 LDB: ============= START OF LOAD BALANCING ============== 41672 LDB: TIME 41672 LOAD: AVG 1.51104 MAX 1.55285 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22987 LDB: TIME 41672 LOAD: AVG 1.51104 MAX 1.55285 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22987 LDB: ============== END OF LOAD BALANCING =============== 41672 SMD 3075400 -16.9726 -4.81946 -25.2218 0 0 -53.578 PRESSURE: 3075400 -12059.2 -42.6657 303.813 -42.6657 -11927 72.472 304.344 65.6902 -13162.6 GPRESSURE: 3075400 528.466 16.1589 252.664 -15.553 202.929 -42.5955 144.593 215.244 -1122.89 PRESSAVG: 3075400 669.924 17.4282 101.3 17.4282 378.661 155.355 99.1742 151.541 -1065 GPRESSAVG: 3075400 670.226 16.2059 97.6717 22.8938 383.521 154.834 107.767 145.586 -1060.03 ENERGY: 3075400 6464.6367 12650.1606 5022.2034 254.2910 -113621.4382 1145.5093 3.8854 0.0000 35279.9712 -52800.7807 309.1012 -88080.7519 -52620.8837 310.0668 -12382.9317 -130.4983 455534.2126 -5.4712 -2.0957 SMD 3075500 -16.8111 -4.58458 -25.433 0 -0 19.4541 PRESSURE: 3075500 -12111.9 112.696 285.704 112.696 -11296.5 188.566 279.327 182.487 -12893 GPRESSURE: 3075500 536.85 66.5908 175.587 114.757 779.739 -20.7363 291.107 262.931 -773.361 PRESSAVG: 3075500 698.429 31.2173 75.4538 31.2173 336.16 76.3583 73.1277 70.5409 -1036.6 GPRESSAVG: 3075500 702.133 25.095 85.5498 39.6727 336.496 90.3895 69.4762 69.6743 -1042.5 ENERGY: 3075500 6515.0879 12356.0554 5018.1076 242.0140 -113487.0341 1220.5184 2.5779 0.0000 35375.4273 -52757.2457 309.9375 -88132.6729 -52570.5720 310.7523 -12100.4633 181.0760 455960.3465 -0.6709 -1.2893 SMD 3075600 -17.227 -4.78038 -25.6262 0 -0 86.2143 PRESSURE: 3075600 -11976.6 24.2348 162.18 24.2348 -11411.3 -79.0161 159.062 -84.2163 -12956.2 GPRESSURE: 3075600 594.649 -91.4581 -81.6613 91.4275 708.893 -156.264 113.855 -134.632 -993.465 PRESSAVG: 3075600 623.61 29.0569 85.3945 29.0569 445.986 66.6062 80.8593 59.8738 -1063.92 GPRESSAVG: 3075600 609.344 29.7582 85.878 24.5911 443.765 52.8183 81.8871 60.6308 -1055.44 ENERGY: 3075600 6468.9619 12539.6351 5016.9618 254.4348 -113612.6100 1302.8590 2.7186 0.0000 35304.5081 -52722.5307 309.3161 -88027.0388 -52543.9099 310.3912 -12114.6973 103.3589 456355.9404 1.8917 -0.7757 SMD 3075700 -17.0396 -4.41011 -25.2476 0 0 -45.6351 PRESSURE: 3075700 -11630.7 -140.41 -1.4747 -140.41 -11870.3 -199.127 -1.35169 -214.948 -13187.7 GPRESSURE: 3075700 573.893 -105.746 -277.738 -7.47877 110.473 -88.5917 -192.432 14.4691 -1201.67 PRESSAVG: 3075700 536.853 47.2417 -5.41507 47.2417 472.467 7.45604 -5.66613 -2.62144 -1097.58 GPRESSAVG: 3075700 544.16 33.1431 -0.936933 51.6176 469.061 15.7997 -12.0744 -9.16843 -1104.91 ENERGY: 3075700 6527.6436 12374.3461 5001.7199 241.2034 -113672.8225 1311.5639 3.6985 0.0000 35531.0218 -52681.6253 311.3007 -88212.6472 -52495.9298 310.4268 -12229.5500 -172.4331 455769.0420 -29.4195 -30.5636 SMD 3075800 -17.1529 -4.39089 -25.6422 0 -0 91.0883 PRESSURE: 3075800 -11045.9 24.651 349.322 24.651 -11138.9 -186.003 348.189 -200.483 -12286.4 GPRESSURE: 3075800 968.089 92.3933 216.08 41.7707 782.376 -12.0161 191.512 -175.931 -484.545 PRESSAVG: 3075800 617.951 -32.3248 118.19 -32.3248 419.712 94.8032 119.679 81.6131 -1074.06 GPRESSAVG: 3075800 616.114 -20.7582 109.174 -34.6029 428.668 81.1648 129.95 87.2197 -1074.05 ENERGY: 3075800 6412.8249 12451.3818 4957.4506 261.3719 -113376.8001 1148.3812 2.2011 0.0000 35456.9577 -52686.2309 310.6518 -88143.1886 -52500.2488 311.1068 -11490.4179 421.9731 455462.5679 -12.1330 -9.7557 SMD 3075900 -17.0475 -4.09478 -25.4552 0 -0 25.7909 PRESSURE: 3075900 -11679.3 -226.884 34.3305 -226.884 -12163.4 251.324 40.9881 241.971 -13507.5 GPRESSURE: 3075900 437.854 -50.6448 -118.111 -30.1297 108.098 224.559 42.4767 286.779 -1535.62 PRESSAVG: 3075900 718.425 -53.3518 47.7885 -53.3518 449.909 41.4883 49.5586 31.9815 -1112.33 GPRESSAVG: 3075900 719.565 -52.4322 54.5368 -50.2479 451.185 45.0126 54.7392 37.9958 -1108.43 ENERGY: 3075900 6549.8097 12355.3946 4988.8540 263.8380 -113534.6500 1279.0135 1.5940 0.0000 35439.7157 -52656.4305 310.5007 -88096.1462 -52467.9797 310.7488 -12450.0584 -329.8908 455464.6095 18.6669 20.7723 SMD 3076000 -17.0191 -4.3938 -25.6357 0 -0 88.1351 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3076000 -11593.6 -154.74 -60.5172 -154.74 -12213.2 -206.138 -58.7232 -206.865 -13265.1 GPRESSURE: 3076000 651.13 -113.007 -59.8317 -208.124 194.108 -120.328 60.5086 -118.588 -1140.04 PRESSAVG: 3076000 729.747 -82.6317 171.419 -82.6317 467.995 104.179 177.306 99.4494 -1158.26 GPRESSAVG: 3076000 738.741 -87.7084 176.872 -72.2254 469.656 104.907 167.615 84.9789 -1153.13 TIMING: 3076000 CPU: 41680.4, 0.0228776/step Wall: 41680.4, 0.0228776/step, 26.5826 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3076000 6495.3696 12274.8888 5045.2704 257.3185 -113703.2013 1439.6970 1.3173 0.0000 35478.4152 -52710.9246 310.8398 -88189.3398 -52525.9711 311.4056 -12357.3218 -98.2671 455245.4202 13.1605 18.4233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3076000 WRITING COORDINATES TO DCD FILE AT STEP 3076000 WRITING COORDINATES TO RESTART FILE AT STEP 3076000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3076000 FINISHED WRITING RESTART VELOCITIES SMD 3076100 -16.4785 -4.41075 -25.5994 0 -0 75.1788 PRESSURE: 3076100 -11959.1 -233.369 -18.0768 -233.369 -12079.8 -39.5444 -16.1542 -34.8014 -13711.8 GPRESSURE: 3076100 641.946 122.735 57.3892 -128.617 386.94 -111.752 35.1709 -108.768 -1638.25 PRESSAVG: 3076100 722.486 -147.483 16.7306 -147.483 402.719 106.114 17.0756 108.987 -1169.9 GPRESSAVG: 3076100 711.246 -129.724 3.79362 -158.489 400.584 109.253 21.5905 119.771 -1165.07 ENERGY: 3076100 6466.9636 12264.8821 5065.1883 248.8282 -113400.8489 1268.1037 1.7257 0.0000 35413.9442 -52671.2131 310.2750 -88085.1573 -52484.0272 310.6038 -12583.5803 -203.1201 456118.4437 -14.8990 -17.7476 SMD 3076200 -16.3353 -4.32751 -25.2428 0 0 -49.0405 PRESSURE: 3076200 -12153 -249.622 -427.72 -249.622 -12198.5 372.535 -426.641 374.638 -13378.7 GPRESSURE: 3076200 355.745 101.448 -363.282 111.284 400.371 -0.0200358 -105.61 179.045 -1188.51 PRESSAVG: 3076200 606.497 -122.44 62.8029 -122.44 419.821 57.184 64.7591 59.9556 -1028.57 GPRESSAVG: 3076200 604.243 -131.26 61.1294 -109.663 419.32 60.8981 62.9303 51.3039 -1037.23 ENERGY: 3076200 6424.3445 12304.8408 5011.2821 236.1854 -113480.3180 1350.8243 0.9328 0.0000 35439.5460 -52712.3621 310.4993 -88151.9081 -52519.2156 310.3229 -12576.7593 -144.1299 455756.8810 -0.7500 -4.5560 SMD 3076300 -16.9878 -4.96924 -25.2031 0 0 -63.1947 PRESSURE: 3076300 -11758 52.0367 -226.703 52.0367 -12800.2 -228.388 -225.529 -228.405 -13176.1 GPRESSURE: 3076300 562.384 238.139 48.1617 82.1785 -2.9464 -128.017 -39.4909 -120.022 -1235.68 PRESSAVG: 3076300 638.854 -75.4433 73.9339 -75.4433 382.682 -42.19 75.0177 -40.357 -1029.49 GPRESSAVG: 3076300 640.625 -84.1846 75.9387 -82.9505 376.42 -43.5916 75.3833 -24.346 -1025.46 ENERGY: 3076300 6369.4542 12299.4225 4982.9761 250.5803 -113351.9936 1207.2987 1.6847 0.0000 35534.8215 -52705.7554 311.3340 -88240.5770 -52513.0168 310.6128 -12578.1136 -225.4130 455576.3099 -2.6504 -2.8057 SMD 3076400 -17.3383 -4.79778 -25.0102 0 0 -130.545 PRESSURE: 3076400 -12055.1 -315.411 -467.427 -315.411 -11443.4 218.493 -470.347 208.696 -13184.4 GPRESSURE: 3076400 212.382 108.773 -326.986 -37.4395 693.311 263.068 -451.237 140.19 -1244.18 PRESSAVG: 3076400 633.167 -94.3896 58.9054 -94.3896 581.074 101.12 56.6411 95.9267 -1210.03 GPRESSAVG: 3076400 630.906 -78.7798 66.583 -106.856 566.507 99.9753 57.0035 95.9266 -1216.84 ENERGY: 3076400 6407.9068 12457.1733 5042.5181 253.0686 -113124.3025 1025.7273 3.4784 0.0000 35233.9521 -52700.4779 308.6980 -87934.4300 -52508.5110 310.5701 -12227.6505 -112.8280 455955.0579 1.4033 -6.4741 SMD 3076500 -17.0958 -4.56144 -25.3634 0 0 -8.19375 PRESSURE: 3076500 -11569.8 -646.994 92.7406 -646.994 -11649.5 61.6787 86.5643 43.3426 -13322.9 GPRESSURE: 3076500 844.378 -259.047 187.685 -324.909 502.108 51.1254 11.8089 -75.2404 -1078.85 PRESSAVG: 3076500 604.212 -120.333 -15.7412 -120.333 488.55 139.026 -20.1315 123.543 -1085.43 GPRESSAVG: 3076500 611.591 -128.653 -17.4514 -109.369 491.178 141.768 -19.4372 116.453 -1082.86 ENERGY: 3076500 6458.6359 12376.7776 4971.2936 248.9438 -113461.0231 1133.4497 2.3522 0.0000 35577.9968 -52691.5735 311.7123 -88269.5703 -52499.9100 310.1180 -12180.7141 89.2127 455650.7564 2.4437 6.6351 SMD 3076600 -16.6971 -4.4593 -24.8827 0 0 -175.523 PRESSURE: 3076600 -11753.4 -362.359 103.569 -362.359 -11719.2 87.3007 105.001 68.2636 -13310.2 GPRESSURE: 3076600 539.464 -236.003 -39.8467 -176.323 520.967 282.811 -13.4844 155.964 -1154.19 PRESSAVG: 3076600 574.091 -119.763 29.2277 -119.763 458.208 86.1162 26.5926 65.9587 -1124.29 GPRESSAVG: 3076600 574.684 -114.752 22.5375 -120.183 467.899 85.6938 15.3043 58.9788 -1125.76 ENERGY: 3076600 6429.8775 12395.0972 4968.6648 246.7310 -113392.2193 1180.8935 1.2635 0.0000 35465.1437 -52704.5481 310.7235 -88169.6918 -52518.8344 310.7448 -12260.9527 -31.2539 455623.0070 -30.6625 -27.7243 SMD 3076700 -16.3149 -4.1199 -24.9821 0 0 -141.351 PRESSURE: 3076700 -11543.6 5.24902 -248.169 5.24902 -11589.3 253.988 -253.247 248.153 -13775.8 GPRESSURE: 3076700 832.91 95.509 -13.071 61.6125 414.977 433.854 -208.39 291.466 -1373.71 PRESSAVG: 3076700 689.944 -10.4771 -54.5099 -10.4771 405.392 83.8017 -55.2355 70.9121 -1131.33 GPRESSAVG: 3076700 686.017 -18.867 -58.0619 -18.7667 405.94 80.7818 -36.3707 75.4138 -1127.51 ENERGY: 3076700 6478.0199 12393.3545 5003.9831 244.6893 -113581.3443 1301.0528 0.6377 0.0000 35370.5145 -52789.0925 309.8944 -88159.6070 -52601.7324 310.3979 -12302.8699 -41.9412 454549.8211 -11.9983 -11.8504 SMD 3076800 -15.994 -4.50022 -25.2479 0 0 -49.3801 PRESSURE: 3076800 -11908 -292.176 -331.423 -292.176 -11611.7 206.711 -341.92 202.261 -13732.3 GPRESSURE: 3076800 736.496 -61.6634 -112.482 -227.166 338.186 249.423 -329.435 156.022 -1534.72 PRESSAVG: 3076800 718.345 -109.569 53.8611 -109.569 456.567 197.535 45.5454 192.617 -1176.46 GPRESSAVG: 3076800 717.882 -100.714 56.4299 -98.1804 451.155 193.976 32.0005 189.297 -1177.87 ENERGY: 3076800 6528.7617 12389.0630 4963.3371 263.5741 -113241.0171 1078.6652 0.7366 0.0000 35210.5858 -52806.2936 308.4933 -88016.8794 -52621.9848 310.2911 -12417.3469 -153.3475 455342.5087 -0.5151 -2.9442 SMD 3076900 -16.0936 -4.39843 -25.3269 0 0 -22.2579 PRESSURE: 3076900 -11259.3 -387.894 72.9884 -387.894 -11241.2 486.27 56.1873 480.674 -12959.1 GPRESSURE: 3076900 1059.66 -57.4011 228.14 9.79943 712.782 261.137 76.325 200.127 -911.776 PRESSAVG: 3076900 649.562 -128.13 -64.5081 -128.13 418.322 198.814 -77.8131 194.66 -1145.93 GPRESSAVG: 3076900 649.655 -132.53 -63.9177 -121.755 426.12 192.34 -81.2827 186.662 -1151.45 ENERGY: 3076900 6397.8154 12433.5559 4915.1801 248.8870 -113536.3228 1342.5252 2.3002 0.0000 35357.8406 -52838.2184 309.7834 -88196.0590 -52647.2666 310.3256 -11819.8572 286.8900 454809.7188 -26.0150 -25.2257 SMD 3077000 -16.0773 -4.56757 -25.1811 0 0 -73.2806 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3077000 -11426.5 117.356 309.341 117.356 -11416.3 553.03 294.074 544.459 -12728.2 GPRESSURE: 3077000 746.994 -194.783 304.072 84.2487 895.567 240.508 197.096 329.908 -722.285 PRESSAVG: 3077000 719.005 -65.943 6.83539 -65.943 491.408 179.978 -9.93212 170.913 -1236.44 GPRESSAVG: 3077000 723.957 -65.6665 4.29579 -75.1448 488.369 192.07 -9.32552 171.432 -1236.05 TIMING: 3077000 CPU: 41703.4, 0.0229618/step Wall: 41703.4, 0.0229618/step, 26.674 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3077000 6393.6441 12349.7152 4999.3147 233.6068 -113588.0087 1417.1272 1.9039 0.0000 35469.3135 -52723.3832 310.7601 -88192.6967 -52534.8920 310.6085 -11857.0022 306.7590 455561.8205 -8.6757 -7.9070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3077000 WRITING COORDINATES TO DCD FILE AT STEP 3077000 WRITING COORDINATES TO RESTART FILE AT STEP 3077000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3077000 FINISHED WRITING RESTART VELOCITIES SMD 3077100 -15.9991 -4.73274 -24.7879 0 0 -210.221 PRESSURE: 3077100 -12252.2 25.1517 -51.6824 25.1517 -12417.5 161.181 -52.8794 148.496 -13660.1 GPRESSURE: 3077100 89.6032 -20.9901 34.3429 192.253 191.571 83.1113 -174.065 -7.39929 -1316.68 PRESSAVG: 3077100 708.165 13.8285 59.2675 13.8285 432.53 168.519 51.0374 158.013 -1065.97 GPRESSAVG: 3077100 703.006 17.4682 72.2673 6.91688 439.104 160.457 38.265 166.112 -1059.67 ENERGY: 3077100 6504.2174 12236.3934 4986.5369 254.3619 -113341.5815 1196.5573 1.1551 0.0000 35516.5218 -52645.8377 311.1737 -88162.3594 -52460.4413 310.4138 -12776.6130 -345.1688 455563.5904 24.9077 27.4808 SMD 3077200 -16.0186 -5.23326 -25.0922 0 0 -104.827 PRESSURE: 3077200 -11819.8 -45.5304 5.11956 -45.5304 -12280.3 170.383 -2.2364 160.916 -13023 GPRESSURE: 3077200 310.489 115.958 62.9759 307.312 58.5546 -99.1269 -197.191 128.668 -985.445 PRESSAVG: 3077200 718.413 37.1248 14.0702 37.1248 333.349 25.954 11.4463 16.6138 -1028.88 GPRESSAVG: 3077200 718.701 35.8975 14.7656 43.8914 328.582 44.0044 27.4087 15.363 -1035.01 ENERGY: 3077200 6466.2046 12420.7777 5047.6417 272.0832 -113152.1333 1066.4456 2.0319 0.0000 35156.7630 -52720.1855 308.0217 -87876.9485 -52527.9873 310.3574 -12374.3439 -205.4672 456177.7882 7.6277 4.0912 SMD 3077300 -16.0579 -4.87841 -25.2322 0 0 -56.5497 PRESSURE: 3077300 -11644 -321.02 -57.5619 -321.02 -11993.9 -10.3229 -60.0714 -18.8733 -13658.9 GPRESSURE: 3077300 496.074 -265.617 -14.6454 -139.611 182.11 -32.4241 37.1718 -230.271 -1344.81 PRESSAVG: 3077300 682.548 -39.0198 83.251 -39.0198 254.455 14.4924 78.1352 2.27328 -935.265 GPRESSAVG: 3077300 677.551 -43.5976 81.4762 -47.5874 243.909 3.68256 85.6407 5.70619 -930.509 ENERGY: 3077300 6476.4173 12288.8120 5013.6912 255.5723 -113479.4177 1088.5552 1.3616 0.0000 35654.8440 -52700.1640 312.3856 -88355.0081 -52509.6670 311.3710 -12432.2613 -222.2098 454872.1246 0.5795 -3.0161 SMD 3077400 -15.9197 -4.93175 -25.4011 0 -0 1.78605 PRESSURE: 3077400 -11479.7 -2.26947 194.447 -2.26947 -11995.3 78.3247 185.226 70.3054 -13100.5 GPRESSURE: 3077400 802.523 -112.248 244.655 -97.8714 484.721 25.4223 102.949 -84.6863 -930.947 PRESSAVG: 3077400 776.826 -121.361 150.225 -121.361 176.531 123.23 144.011 113.307 -977.949 GPRESSAVG: 3077400 781.272 -125.575 147.249 -111.157 190.496 126.203 135.355 123.439 -978.287 ENERGY: 3077400 6537.9511 12318.6842 5050.4474 254.0379 -113434.8411 1275.6145 2.7084 0.0000 35287.3408 -52708.0568 309.1657 -87995.3976 -52524.4339 311.5396 -12191.8554 118.7655 454903.0908 -8.1970 -2.1732 SMD 3077500 -15.8754 -5.2378 -25.649 0 -0 87.5482 PRESSURE: 3077500 -12191.4 -113.913 -79.4559 -113.913 -12498.5 249.083 -87.1615 233.049 -13704.1 GPRESSURE: 3077500 119.491 -103.058 305.855 77.4391 -191.216 212.582 56.8062 126.009 -1631.82 PRESSAVG: 3077500 756.319 -60.5677 71.0751 -60.5677 235.494 149.702 61.6625 138.717 -980.684 GPRESSAVG: 3077500 760.172 -53.5747 68.7271 -58.3069 227.138 147.981 55.7094 119.837 -983.275 ENERGY: 3077500 6457.8028 12320.2990 5000.7900 240.5363 -112858.9925 748.7742 2.6128 0.0000 35315.3750 -52772.8025 309.4114 -88088.1774 -52585.1399 309.8504 -12798.0337 -567.8484 455823.1269 3.7098 1.3451 SMD 3077600 -15.7659 -5.35209 -25.5862 0 -0 65.3931 PRESSURE: 3077600 -11805.9 -224.809 35.383 -224.809 -12093.9 -159.43 27.8625 -180.361 -13564.9 GPRESSURE: 3077600 260.691 -68.8253 80.6179 -262.731 98.6335 71.8478 142.853 -209.489 -1477.79 PRESSAVG: 3077600 685.13 -24.4331 32.7916 -24.4331 363.765 159.933 25.7359 140.407 -934.611 GPRESSAVG: 3077600 679.272 -10.7243 41.9091 -28.928 365.58 164.359 37.1544 142.443 -943.7 ENERGY: 3077600 6488.4986 12450.2846 5006.6337 251.0442 -113237.9720 961.0799 3.1838 0.0000 35316.8287 -52760.4185 309.4241 -88077.2472 -52570.7389 309.6248 -12488.2325 -372.8209 454402.1853 38.0948 33.7174 SMD 3077700 -15.914 -5.51818 -25.2645 0 0 -46.708 PRESSURE: 3077700 -11104.3 96.5135 -73.8839 96.5135 -11434.8 261.575 -85.7689 241.823 -12302.7 GPRESSURE: 3077700 931.259 141.056 83.5104 191.239 525.221 311.403 153.162 -15.9475 -304.468 PRESSAVG: 3077700 815.29 -21.3591 107.57 -21.3591 292.182 45.2533 95.9142 23.1108 -1138.64 GPRESSAVG: 3077700 814.813 -39.1329 94.3325 -32.7069 292.954 42.8689 102.91 29.0184 -1130.09 ENERGY: 3077700 6370.5891 12243.3755 5039.4017 249.9758 -113338.6738 1147.6599 3.9299 0.0000 35490.3567 -52793.3851 310.9444 -88283.7418 -52596.6269 310.5146 -11613.9354 384.0038 454338.0768 -10.3901 -7.4402 SMD 3077800 -15.9904 -5.23306 -24.9822 0 0 -145.138 PRESSURE: 3077800 -10620.4 -295.865 245.211 -295.865 -11242.9 219.743 241.598 197.228 -12958.9 GPRESSURE: 3077800 1167.19 -212.65 307.179 -197.912 597.036 -53.5922 561.779 -59.0959 -816.799 PRESSAVG: 3077800 632.195 -38.496 81.8737 -38.496 271.051 77.2709 74.4861 58.6833 -923.182 GPRESSAVG: 3077800 627.211 -31.16 79.3442 -27.8466 266.303 68.9824 70.5499 53.2331 -920.089 ENERGY: 3077800 6425.8558 12208.0643 5000.9880 274.5717 -113450.3174 1447.3115 4.0170 0.0000 35334.0785 -52755.4305 309.5752 -88089.5090 -52570.1389 309.7474 -11607.3784 315.8102 455106.9038 -6.6456 -8.8582 SMD 3077900 -15.8122 -5.53776 -25.1045 0 0 -103.011 PRESSURE: 3077900 -11151.8 -123.347 -90.0158 -123.347 -11811.8 107.003 -95.3687 85.8077 -12774.7 GPRESSURE: 3077900 1098.16 -179.044 101.299 -285.302 515.519 -41.492 -148.099 -82.0692 -750.584 PRESSAVG: 3077900 744.953 -105.198 135.975 -105.198 348.364 17.4507 131.4 -3.94286 -1037.42 GPRESSAVG: 3077900 757.169 -113.843 141.006 -115.167 357.773 16.689 121.576 4.85436 -1045.33 ENERGY: 3077900 6329.5055 12433.8630 5026.0588 245.4274 -113315.9836 1157.9804 3.3015 0.0000 35426.0015 -52693.8456 310.3806 -88119.8471 -52502.5233 310.1583 -11912.7804 287.6988 456365.2334 18.6313 23.2042 SMD 3078000 -15.3757 -5.36654 -24.9104 0 0 -170.776 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3078000 -11624.6 1.01702 256.325 1.01702 -11446.3 -269.525 249.683 -286.038 -12821.1 GPRESSURE: 3078000 729.53 11.8573 135.249 -257.739 909.855 -179.094 230.023 -105.79 -495.19 PRESSAVG: 3078000 617.151 -61.1879 187.333 -61.1879 391.282 21.8575 185.163 2.62671 -1074.06 GPRESSAVG: 3078000 616.746 -50.9399 179.007 -61.9487 388.855 28.0808 194.741 4.70025 -1067.74 TIMING: 3078000 CPU: 41726.4, 0.0229503/step Wall: 41726.4, 0.0229503/step, 26.6542 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3078000 6376.6144 12363.7915 5010.0750 274.0901 -113368.1738 1377.2033 2.9475 0.0000 35245.7219 -52717.7302 308.8011 -87963.4521 -52528.0316 310.1624 -11964.0234 381.3983 455716.5404 -21.8752 -20.7146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3078000 WRITING COORDINATES TO DCD FILE AT STEP 3078000 WRITING COORDINATES TO RESTART FILE AT STEP 3078000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3078000 FINISHED WRITING RESTART VELOCITIES SMD 3078100 -15.8957 -5.07266 -25.3018 0 0 -35.1625 PRESSURE: 3078100 -12112.3 104.826 -154.876 104.826 -11882.7 452.642 -163.464 435.757 -13665.9 GPRESSURE: 3078100 -9.42953 102.806 -53.6853 -50.0469 220.038 296.373 -264.389 202.956 -1273.63 PRESSAVG: 3078100 596.593 -2.68336 160.398 -2.68336 462.912 142.435 154.469 124.223 -1015.98 GPRESSAVG: 3078100 594.391 -9.64959 168.421 4.0967 463.144 141.788 152.521 129.83 -1022.22 ENERGY: 3078100 6506.3298 12270.9548 5008.0739 241.2062 -113231.8323 1057.2939 1.6612 0.0000 35401.8075 -52744.5051 310.1686 -88146.3126 -52559.9993 310.0938 -12553.6462 -354.3419 455922.1922 14.5072 11.7709 SMD 3078200 -16.0128 -4.60723 -25.5672 0 -0 56.6947 PRESSURE: 3078200 -11171.1 222.662 48.7509 222.662 -11550.8 394.683 39.2624 387.652 -13373.4 GPRESSURE: 3078200 934.219 205.894 240.082 204.308 502.333 327.403 219.711 400.429 -942.457 PRESSAVG: 3078200 696.733 36.0166 124.933 36.0166 513.469 120.178 115.699 108.57 -1129.55 GPRESSAVG: 3078200 694.508 34.9063 124.855 44.1333 507.895 127.486 118.511 99.9968 -1115.98 ENERGY: 3078200 6445.0782 12326.7360 5029.9264 252.7790 -113228.4467 1091.3782 1.0782 0.0000 35258.4350 -52823.0357 308.9125 -88081.4707 -52638.1493 310.4087 -12031.7537 164.6981 455034.5561 26.8844 28.8073 SMD 3078300 -16.3028 -4.05139 -25.2854 0 0 -41.5403 PRESSURE: 3078300 -11444.6 129.572 82.7203 129.572 -11772.2 141.672 75.545 140.278 -13397 GPRESSURE: 3078300 773.389 -16.6659 65.5974 128.921 482.975 49.8934 155.327 219.81 -1347.52 PRESSAVG: 3078300 580.351 0.859157 -80.0906 0.859157 546.666 100.624 -88.0699 96.975 -1073.12 GPRESSAVG: 3078300 586.569 3.76067 -81.1937 -1.86841 535.283 98.6302 -81.4728 101.042 -1076.28 ENERGY: 3078300 6497.6950 12153.1130 5037.0497 263.3694 -113131.2617 1015.6682 1.1153 0.0000 35207.7283 -52955.5228 308.4682 -88163.2511 -52763.6965 309.9037 -12204.5906 -30.3846 455331.6275 17.9644 15.1888 SMD 3078400 -16.2876 -4.35328 -25.5273 0 -0 42.1236 PRESSURE: 3078400 -11700.1 310.644 616.064 310.644 -11825.8 -120.59 611.371 -119.224 -13054.4 GPRESSURE: 3078400 565.473 -17.5832 471.153 154.531 186.781 -139.298 442.788 195.281 -1039.77 PRESSAVG: 3078400 748.486 77.708 66.2854 77.708 367.012 174.263 61.4378 172.229 -1129.5 GPRESSAVG: 3078400 746.328 70.2646 70.2885 74.4631 373.25 167.666 56.0487 170.927 -1139.53 ENERGY: 3078400 6430.5728 12243.4358 4969.0264 246.1104 -113393.6324 1167.9098 2.4110 0.0000 35452.5513 -52881.6149 310.6132 -88334.1661 -52691.4834 310.4270 -12193.4559 -95.8397 454788.1086 -4.6662 -6.6491 SMD 3078500 -16.7885 -4.59126 -25.1993 0 0 -72.145 PRESSURE: 3078500 -10795.5 144.946 490.591 144.946 -11703.1 -36.4516 485.858 -39.6567 -12748.6 GPRESSURE: 3078500 1309.67 284.808 279.43 87.5627 479.729 59.8076 351.65 -139.403 -589.726 PRESSAVG: 3078500 728.873 114.595 133.957 114.595 271.221 87.5441 126.588 87.4644 -1075.84 GPRESSAVG: 3078500 726.243 118.116 131.519 114.066 278.521 94.1665 119.747 87.229 -1076.46 ENERGY: 3078500 6371.1792 12438.9563 4995.1956 237.6345 -113241.0617 1157.8903 1.7000 0.0000 35166.9251 -52871.5807 308.1107 -88038.5058 -52689.5853 310.0962 -11749.0530 399.8917 455170.9687 -25.2482 -23.8973 SMD 3078600 -16.4989 -4.65742 -25.19 0 0 -75.7358 PRESSURE: 3078600 -11939.3 54.9245 141.864 54.9245 -12820.5 42.4072 140.942 39.472 -13806.1 GPRESSURE: 3078600 438.445 206.849 290.217 80.3155 -354.049 2.91493 167.159 164.699 -1445.13 PRESSAVG: 3078600 804.411 106.983 154.595 106.983 310.949 61.7061 151.234 59.9596 -1135.94 GPRESSAVG: 3078600 799.428 112.095 161.154 111.212 312.179 63.1904 153.779 59.5404 -1127.32 ENERGY: 3078600 6550.8244 12120.3072 4963.9953 242.0194 -113313.7762 1091.3882 1.0911 0.0000 35389.9598 -52954.1909 310.0648 -88344.1506 -52767.6766 309.5573 -12855.3092 -453.5766 454616.0607 -6.8602 -5.2386 SMD 3078700 -16.537 -4.51613 -25.3261 0 0 -28.7961 PRESSURE: 3078700 -11150.9 105.688 -74.4523 105.688 -11785.5 11.5237 -74.4313 1.21348 -13651.9 GPRESSURE: 3078700 862.437 140.467 92.9381 96.1549 311.717 -87.833 -44.4358 50.6382 -1517.66 PRESSAVG: 3078700 849.465 54.5381 62.4136 54.5381 273.107 105.845 62.5664 100.577 -1155.89 GPRESSAVG: 3078700 845.132 56.539 51.2296 49.1947 273.751 97.4377 61.3108 100.429 -1163.79 ENERGY: 3078700 6442.6024 12152.3012 5033.1775 233.1477 -113405.3666 1165.1245 1.5939 0.0000 35404.2019 -52973.2175 310.1896 -88377.4194 -52785.9060 310.0877 -12196.1147 -114.5034 454977.1244 -11.1053 -14.9677 SMD 3078800 -16.454 -4.3144 -25.3286 0 0 -28.2942 PRESSURE: 3078800 -11371.6 -233.419 -54.018 -233.419 -11499.1 166.538 -58.7576 151.505 -12705.3 GPRESSURE: 3078800 530.222 -110.703 -99.627 -191.669 713.587 48.5849 -78.6725 75.4284 -759.48 PRESSAVG: 3078800 864.434 30.9278 115.937 30.9278 221.918 112.153 113.915 99.1607 -1041.75 GPRESSAVG: 3078800 861.3 27.4904 122.818 34.7253 221.04 128.559 115.449 94.61 -1042.51 ENERGY: 3078800 6491.3411 12228.1983 4982.5983 223.7960 -113461.8404 1300.1925 3.6401 0.0000 35272.4256 -52959.6486 309.0351 -88232.0741 -52774.0450 310.1662 -11858.6864 161.4429 454778.2208 14.8674 13.2783 SMD 3078900 -16.4534 -4.70271 -25.1705 0 0 -83.5567 PRESSURE: 3078900 -10895.8 54.8941 208.227 54.8941 -11524.8 449.75 204.209 438.003 -12934.9 GPRESSURE: 3078900 1176.98 86.0691 17.2295 189.361 817.392 357.639 121.124 348.186 -741.428 PRESSAVG: 3078900 767.069 -4.1571 15.4399 -4.1571 265.093 111.808 11.5183 98.7229 -1098.27 GPRESSAVG: 3078900 774.474 -14.0118 10.9694 0.272564 264.694 105.918 22.3951 103.525 -1091.26 ENERGY: 3078900 6363.9951 12191.9493 4977.8473 254.0427 -113529.5070 1391.2076 3.0544 0.0000 35344.4289 -53002.9816 309.6659 -88347.4106 -52812.5237 309.6597 -11785.1838 417.6480 455151.2322 -22.0363 -17.3644 SMD 3079000 -16.3899 -4.86194 -25.0124 0 0 -138.82 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3079000 -11539 215.203 -140.942 215.203 -12367.6 233.269 -147.279 221.218 -13250.4 GPRESSURE: 3079000 296.638 152.246 82.8717 123.901 54.7098 41.6139 -62.099 29.0048 -1130.55 PRESSAVG: 3079000 833.822 -15.292 10.1345 -15.292 265.735 130.772 5.13029 118.627 -1051.04 GPRESSAVG: 3079000 838.64 -10.1643 17.5932 -15.6611 260.446 117.257 -13.9756 120.609 -1053.03 TIMING: 3079000 CPU: 41749.4, 0.0230753/step Wall: 41749.4, 0.0230753/step, 26.793 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3079000 6406.1308 12305.7449 4977.4475 232.6234 -113225.3447 1038.0230 2.5610 0.0000 35286.1971 -52976.6171 309.1557 -88262.8142 -52791.1512 309.4143 -12385.6791 -259.7338 455518.3604 16.1728 15.3522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3079000 WRITING COORDINATES TO DCD FILE AT STEP 3079000 WRITING COORDINATES TO RESTART FILE AT STEP 3079000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3079000 FINISHED WRITING RESTART VELOCITIES SMD 3079100 -16.5942 -4.74571 -25.3049 0 0 -37.5633 PRESSURE: 3079100 -10710.7 115.419 -30.3012 115.419 -12032.5 455.017 -40.2129 461.122 -13382.2 GPRESSURE: 3079100 979.487 147.067 134.441 179.793 461.056 362.2 106.517 285.277 -1242.69 PRESSAVG: 3079100 918.509 65.0667 -115.219 65.0667 184.733 87.8716 -123.017 85.0937 -1002.88 GPRESSAVG: 3079100 921.447 70.1155 -116.889 56.3664 191.441 86.8321 -117.76 83.0874 -1008.86 ENERGY: 3079100 6454.4396 12360.7093 4982.0967 244.2718 -113377.1466 1041.1856 2.5043 0.0000 35310.0528 -52981.8865 309.3647 -88291.9393 -52795.0630 310.0438 -12041.7957 65.9518 455144.4392 33.4530 34.6756 SMD 3079200 -17.0042 -4.54663 -25.5221 0 -0 37.5548 PRESSURE: 3079200 -11112.9 -27.1233 -215.725 -27.1233 -12059.8 18.5078 -222.19 25.1977 -13270.9 GPRESSURE: 3079200 667.144 105.015 -70.2855 -46.0138 509.905 -64.3909 -46.022 24.0593 -966.467 PRESSAVG: 3079200 938.058 -75.1873 -78.0213 -75.1873 165.846 107.108 -87.8 111.024 -1131 GPRESSAVG: 3079200 931.006 -78.5552 -82.7774 -66.2533 167.699 106.15 -78.2082 113.768 -1120.33 ENERGY: 3079200 6372.6935 12357.2063 5035.0647 248.6171 -113576.1876 1138.6530 3.1183 0.0000 35354.1416 -53066.6931 309.7510 -88420.8347 -52879.7782 309.8711 -12147.8977 70.1940 454175.4941 -9.0337 -7.2069 LDB: ============= START OF LOAD BALANCING ============== 41761.7 LDB: ============== END OF LOAD BALANCING =============== 41761.7 SMD 3079300 -16.6401 -4.76969 -25.3023 0 0 -39.1357 PRESSURE: 3079300 -10932.2 389.783 17.9252 389.783 -12865.3 382.236 13.9764 385.726 -12923.6 GPRESSURE: 3079300 914.095 278.459 36.1364 231.113 -59.889 26.653 -183.86 44.8941 -810.908 PRESSAVG: 3079300 832.298 -13.299 27.8547 -13.299 201.411 60.0526 22.7686 65.2619 -1068.46 GPRESSAVG: 3079300 833.12 -15.4854 23.1678 -14.1019 198.71 70.0512 17.9165 50.0218 -1077.69 ENERGY: 3079300 6396.8125 12316.9279 4976.3298 246.2196 -113518.4253 1316.1905 2.5124 0.0000 35046.5541 -53216.8785 307.0561 -88263.4325 -53033.2709 309.7636 -12240.3662 14.4327 454632.7594 -11.5831 -15.2879 LDB: ============= START OF LOAD BALANCING ============== 41764 LDB: TIME 41764 LOAD: AVG 1.50829 MAX 1.55539 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22806 LDB: TIME 41764 LOAD: AVG 1.50829 MAX 1.55539 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22806 LDB: ============== END OF LOAD BALANCING =============== 41764 SMD 3079400 -16.367 -5.05967 -25.1053 0 0 -107.925 PRESSURE: 3079400 -11455.7 -179.416 -140.486 -179.416 -12945.5 379.401 -143.046 374.69 -13692.8 GPRESSURE: 3079400 606.056 -91.3023 -173.714 -82.6904 -177.475 156.602 42.366 140.51 -1448.05 PRESSAVG: 3079400 935.674 10.3739 63.4333 10.3739 159.932 57.8562 59.1943 55.072 -1012.16 GPRESSAVG: 3079400 945.11 21.5448 69.2043 6.26578 152.929 57.1955 51.2602 66.3443 -1013.92 ENERGY: 3079400 6435.9937 12444.4696 4990.2402 252.9329 -113503.6642 1063.6556 2.6731 0.0000 35127.2473 -53186.4518 307.7631 -88313.6991 -53001.1159 308.6764 -12698.0088 -339.8227 455527.6980 27.8146 28.0406 SMD 3079500 -16.7977 -4.78432 -25.0681 0 0 -121.206 PRESSURE: 3079500 -10953.1 -43.5133 54.8008 -43.5133 -12900.8 336.519 56.5426 327.717 -13835.9 GPRESSURE: 3079500 761.661 -194.169 92.7122 -173.304 -231.347 200.618 -163.497 13.3 -1501 PRESSAVG: 3079500 1066.9 -71.0237 0.679606 -71.0237 52.6924 110.312 -0.234178 104.559 -1094.24 GPRESSAVG: 3079500 1054.56 -73.5117 1.24753 -66.9708 57.7076 114.311 8.67317 98.521 -1084.97 ENERGY: 3079500 6388.6884 12420.4957 5023.6162 239.0689 -113427.7110 1052.6824 1.9129 0.0000 35130.0633 -53171.1831 307.7878 -88301.2464 -52987.8206 309.1912 -12563.2724 -323.5634 455639.1772 8.4513 9.1014 SMD 3079600 -16.6424 -4.46861 -25.2426 0 0 -60.9158 PRESSURE: 3079600 -11135.5 152.187 -223.435 152.187 -12104.7 190.384 -221.56 176.032 -13074.3 GPRESSURE: 3079600 866.092 -42.288 -137.368 -33.9171 390.187 69.0112 -302.613 -146.951 -828.779 PRESSAVG: 3079600 933.489 116.177 33.797 116.177 242.457 125.999 34.4834 117.093 -1087.89 GPRESSAVG: 3079600 937.053 111.739 37.3655 110.051 243.964 123.946 33.4479 115.619 -1089.12 ENERGY: 3079600 6370.7221 12323.9428 4950.8635 251.3986 -113691.3612 1280.1418 1.5620 0.0000 35298.5551 -53214.1752 309.2640 -88512.7303 -53022.8569 308.8038 -12104.8632 142.4997 454497.1702 29.3510 30.6320 SMD 3079700 -16.6306 -4.23431 -25.7583 0 -0 117.858 PRESSURE: 3079700 -11237.4 -190.294 11.2555 -190.294 -11817.4 152.941 18.5909 139.582 -13599.8 GPRESSURE: 3079700 884.759 60.1826 -45.1773 190.199 573.614 144.11 44.4324 69.497 -1217.32 PRESSAVG: 3079700 843.916 -33.1008 111.54 -33.1008 296.537 113.29 117.409 99.8329 -1116.09 GPRESSAVG: 3079700 846.511 -25.242 110.392 -32.6631 292.927 108.608 116.13 101.475 -1109.28 ENERGY: 3079700 6355.0303 12219.7868 5080.8679 236.3159 -113339.6158 1028.6807 2.7364 0.0000 35085.3407 -53330.8572 307.3959 -88416.1979 -53149.6619 308.2746 -12218.2376 80.3496 454608.9166 8.1225 10.0517 SMD 3079800 -17.2078 -4.3831 -25.4095 0 0 -3.64893 PRESSURE: 3079800 -11733.8 -93.607 -20.1002 -93.607 -12187.9 235.271 -19.9458 216.003 -13994.2 GPRESSURE: 3079800 682.834 25.7155 17.3262 -51.9585 -54.7983 306.028 29.8259 80.6591 -1257.2 PRESSAVG: 3079800 766.492 -15.1329 68.8161 -15.1329 397.401 137.116 70.0796 117.174 -1124.77 GPRESSAVG: 3079800 765.633 -13.3561 65.5742 -14.5967 388.388 136.23 70.7845 123.647 -1126.89 ENERGY: 3079800 6370.0597 12289.7035 4972.8677 251.1509 -113576.5907 1227.0576 1.6562 0.0000 35119.3005 -53344.7945 307.6935 -88464.0951 -53152.7093 308.4161 -12638.6636 -209.7224 455102.5231 13.0417 9.0439 SMD 3079900 -17.7268 -4.48041 -25.0947 0 0 -113.339 PRESSURE: 3079900 -11357.8 174.505 25.9522 174.505 -11827.6 126.324 31.1775 117.312 -13249.2 GPRESSURE: 3079900 1124.84 356.506 -227.771 92.8202 325.383 21.9889 10.6634 7.03448 -919.529 PRESSAVG: 3079900 748.168 6.61314 95.056 6.61314 330.559 123.339 97.5251 111.845 -1076.05 GPRESSAVG: 3079900 748.849 0.94394 93.9786 14.6874 330.82 126.122 95.8179 111.435 -1080.78 ENERGY: 3079900 6394.8339 12276.8908 4963.5468 227.9986 -113695.9478 1364.2789 1.0698 0.0000 35135.3989 -53331.9302 307.8345 -88467.3291 -53150.9993 308.4875 -12144.8704 176.8992 454963.9165 0.8939 -0.3717 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3080000 -17.3659 -4.25948 -25.5811 0 -0 55.2793 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3080000 -11067.8 24.9145 -151.208 24.9145 -12088.4 515.683 -149.702 514.878 -13039.3 GPRESSURE: 3080000 1169.7 -38.0441 -180.548 55.4516 245.373 93.1251 -230.331 102.824 -1029.07 PRESSAVG: 3080000 786.541 -9.9626 28.4319 -9.9626 350.219 109.658 32.0731 103.605 -1094.65 GPRESSAVG: 3080000 779.267 -10.9718 21.4932 -19.2664 354.67 104.681 39.5441 105.447 -1096.06 TIMING: 3080000 CPU: 41772.4, 0.0229725/step Wall: 41772.4, 0.0229725/step, 26.6673 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080000 6396.6582 12284.0293 5005.7165 247.6670 -113612.2083 1275.9487 0.7342 0.0000 35140.0820 -53261.3724 307.8755 -88401.4544 -53080.2882 308.6953 -12065.1915 128.6650 456182.0674 14.0375 12.6256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3080000 WRITING COORDINATES TO DCD FILE AT STEP 3080000 WRITING COORDINATES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART VELOCITIES SMD 3080100 -16.6318 -4.5061 -25.4892 0 -0 23.0013 PRESSURE: 3080100 -11415.5 25.4122 -163.416 25.4122 -12391.3 269.881 -171.285 278.513 -13323.6 GPRESSURE: 3080100 501.679 103.806 141.35 -244.884 -276.916 170.9 -63.5644 88.0194 -1330.66 PRESSAVG: 3080100 786.859 1.55141 54.2162 1.55141 102.715 143.404 53.6454 148.509 -991.931 GPRESSAVG: 3080100 792.284 -2.79018 73.9518 -1.07315 113.724 144.324 56.6429 142.078 -995.638 ENERGY: 3080100 6407.3558 12317.7017 4968.0666 238.6866 -113485.8506 1060.9577 2.3467 0.0000 35178.5421 -53312.1935 308.2125 -88490.7355 -53125.7889 308.4093 -12376.7948 -368.6335 456008.1823 -34.1190 -29.8765 SMD 3080200 -16.1321 -5.35386 -25.4019 0 0 -7.68002 PRESSURE: 3080200 -11107.9 73.5714 -245.63 73.5714 -11295.8 -99.1793 -255.02 -94.6604 -13508.9 GPRESSURE: 3080200 935.308 -237.995 -115.135 -66.6702 825.065 -197.864 -207.659 -91.1841 -1177.93 PRESSAVG: 3080200 734.767 -2.68433 -56.9992 -2.68433 329.098 -69.6349 -64.0249 -62.5637 -988.353 GPRESSAVG: 3080200 738.273 0.948034 -57.4764 -3.56278 325.562 -63.7145 -69.4517 -55.0359 -979.366 ENERGY: 3080200 6455.0245 12280.4030 4969.0023 251.7208 -113769.8864 1302.8847 2.0606 0.0000 35279.7722 -53229.0185 309.0994 -88508.7907 -53046.6910 308.8414 -11970.8644 194.1482 455021.6903 25.1706 28.1563 SMD 3080300 -16.2668 -5.28437 -25.3353 0 0 -31.1482 PRESSURE: 3080300 -11380.9 171.047 -25.4611 171.047 -12416.4 163.329 -36.2318 165.519 -13797.2 GPRESSURE: 3080300 606.083 4.74046 118.687 3.63884 347.8 246.437 -131.416 196.355 -1384.69 PRESSAVG: 3080300 801.619 7.99878 9.97299 7.99878 420.957 123.94 2.11226 128.864 -1272.73 GPRESSAVG: 3080300 799.015 8.28753 5.16185 11.1502 418.097 128.407 -6.56276 126.874 -1271.19 ENERGY: 3080300 6473.5018 12342.4224 5004.1877 258.6380 -113767.8899 1355.3917 1.4464 0.0000 35141.0552 -53191.2467 307.8841 -88332.3019 -53016.3741 309.2458 -12531.4851 -143.6026 455121.6698 -16.7165 -18.0257 SMD 3080400 -16.414 -4.98976 -25.3613 0 0 -22.4602 PRESSURE: 3080400 -11116.9 23.0288 -149.861 23.0288 -12478.6 156.891 -154.554 158.559 -13396.1 GPRESSURE: 3080400 1043.41 -60.0279 55.5527 -90.7248 40.4397 35.7421 -119.088 118.012 -1060.02 PRESSAVG: 3080400 934.851 -43.8049 -2.46675 -43.8049 229.976 121.171 -11.2622 121.99 -1185.56 GPRESSAVG: 3080400 929.706 -46.4192 4.46006 -36.1217 239.216 114.927 -15.085 120.108 -1183.81 ENERGY: 3080400 6465.2461 12423.5427 5007.8758 248.7002 -113656.4746 1351.2388 0.9271 0.0000 34964.4631 -53194.4808 306.3369 -88158.9440 -53006.6881 308.8758 -12330.5233 7.9422 455401.3501 -6.9112 -4.9637 SMD 3080500 -16.3571 -4.926 -25.7294 0 -0 105.054 PRESSURE: 3080500 -11855.4 -407.909 301.323 -407.909 -12014.7 288.92 295.439 292.658 -13674.1 GPRESSURE: 3080500 468.944 -203.285 232.21 -316.642 244.022 80.9803 141.358 152.69 -1204.63 PRESSAVG: 3080500 928.718 -5.67743 40.4398 -5.67743 305.872 169.827 37.0099 177.261 -1224.02 GPRESSAVG: 3080500 939.409 12.8937 27.7081 -17.1306 288.059 158.085 39.7156 173.658 -1229.35 ENERGY: 3080500 6450.1042 12262.8134 5022.2333 254.0614 -113746.1700 1229.6985 0.7650 0.0000 35256.6509 -53269.8433 308.8968 -88526.4942 -53087.0828 309.2294 -12514.7359 -163.8864 454910.9403 3.5230 -0.6266 SMD 3080600 -16.7522 -5.07567 -25.4326 0 -0 1.58464 PRESSURE: 3080600 -10744 -518.674 -53.9843 -518.674 -11527.3 359.964 -61.1361 360.641 -13579.3 GPRESSURE: 3080600 1441.87 -253.323 17.4324 -153.689 694.163 309.061 -38.4919 455.383 -1141.06 PRESSAVG: 3080600 896.166 5.00733 74.1157 5.00733 318.231 230.196 68.1736 231.445 -1142.23 GPRESSAVG: 3080600 891.023 -10.2246 64.1634 11.6429 318.821 239.244 77.3044 236.652 -1148.84 ENERGY: 3080600 6447.4238 12268.1995 4944.8119 239.5602 -113409.4965 1063.2958 1.3648 0.0000 35167.3270 -53277.5135 308.1142 -88444.8405 -53092.5789 309.0930 -11950.1926 331.6582 455330.5109 24.0543 20.3336 SMD 3080700 -17.0074 -5.32582 -25.3504 0 0 -27.3072 PRESSURE: 3080700 -11462.4 -324.735 167.972 -324.735 -12078.9 43.4752 166.195 46.8842 -13977.2 GPRESSURE: 3080700 603.691 -130.676 307.479 -215.675 -93.9407 -66.8037 75.4041 70.5178 -1922.48 PRESSAVG: 3080700 945.387 -31.043 19.5607 -31.043 327.091 172.269 13.0882 170.71 -1369.39 GPRESSAVG: 3080700 940.716 -36.6176 28.5093 -30.4394 333.413 175.802 12.1548 174.311 -1364.64 ENERGY: 3080700 6339.2858 12300.9301 5038.5300 241.4734 -113331.3244 954.1202 0.6864 0.0000 35191.5913 -53264.7071 308.3268 -88456.2984 -53079.6215 308.6614 -12506.1498 -470.9109 455513.0232 -32.3052 -30.1717 SMD 3080800 -16.6081 -5.0562 -25.5633 0 -0 46.3031 PRESSURE: 3080800 -11156.2 -50.0803 217.114 -50.0803 -12080 -5.24439 214.077 -2.82841 -13214.1 GPRESSURE: 3080800 1080.25 -17.5999 80.9778 -88.0611 88.5251 -21.0908 -21.6442 34.8734 -1149.93 PRESSAVG: 3080800 907.748 -42.4196 16.9751 -42.4196 323.566 175.81 12.3676 176.456 -1170.82 GPRESSAVG: 3080800 910.725 -39.7943 15.528 -46.6897 326.062 171.866 15.3775 169.748 -1171.22 ENERGY: 3080800 6321.5022 12264.5600 4987.1589 242.5982 -113399.8814 1059.0748 0.3782 0.0000 35230.8558 -53293.7531 308.6708 -88524.6090 -53106.2464 308.9452 -12150.1124 6.2806 454485.8036 20.1645 21.8565 SMD 3080900 -16.3866 -5.32261 -25.5311 0 -0 34.7628 PRESSURE: 3080900 -11278.1 -42.376 75.1343 -42.376 -11925.4 -75.0663 70.5843 -77.2514 -13899.1 GPRESSURE: 3080900 1159.01 -64.4787 -129.574 -67.9646 513.397 -21.018 50.2788 129.444 -1367.66 PRESSAVG: 3080900 883.143 -69.1707 105.62 -69.1707 310.839 160.894 103.346 164.52 -1224.01 GPRESSAVG: 3080900 892.803 -65.8567 114.962 -70.538 309.174 164.089 99.211 158.936 -1220.57 ENERGY: 3080900 6375.8919 12287.6648 5001.0972 248.1828 -113634.1967 1256.6977 1.1259 0.0000 35200.9877 -53262.5487 308.4092 -88463.5364 -53077.6612 308.2965 -12367.5077 101.5810 456042.1223 -10.0076 -6.1964 SMD 3081000 -16.4583 -5.52629 -25.367 0 0 -22.5658 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3081000 -11138.1 -63.452 388.071 -63.452 -11922.7 94.3231 386.986 95.0013 -13223.7 GPRESSURE: 3081000 996.056 -77.7307 312.589 -39.9407 434.851 77.1602 101.879 126.58 -1108.94 PRESSAVG: 3081000 832.218 -124.682 -0.131944 -124.682 444.821 71.4556 -2.94389 68.2692 -1380.93 GPRESSAVG: 3081000 828.487 -121.434 -3.96429 -126.07 443.46 71.2633 -4.68381 81.0015 -1381.46 TIMING: 3081000 CPU: 41795.4, 0.0229662/step Wall: 41795.4, 0.0229662/step, 26.6535 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3081000 6405.0838 12275.1608 4980.0455 232.8207 -113470.0397 1322.5995 0.7027 0.0000 35048.2242 -53205.4026 307.0707 -88253.6268 -53029.2058 308.8957 -12094.8099 107.3214 456963.3234 -34.6294 -36.5056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3081000 WRITING COORDINATES TO DCD FILE AT STEP 3081000 WRITING COORDINATES TO RESTART FILE AT STEP 3081000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3081000 FINISHED WRITING RESTART VELOCITIES SMD 3081100 -16.2509 -5.21583 -25.3012 0 0 -45.7902 PRESSURE: 3081100 -12142.8 -445.113 414.705 -445.113 -12303.5 -314.426 426.606 -312.316 -13352.8 GPRESSURE: 3081100 204.264 -59.161 289.816 -171.59 -93.6568 -177.765 148.957 -42.2196 -1042.06 PRESSAVG: 3081100 830.511 -168.559 -38.48 -168.559 422.436 -6.30693 -34.8595 -3.43926 -1129.59 GPRESSAVG: 3081100 813.538 -168.049 -33.7546 -165.866 421.419 -6.34261 -36.3125 -1.38631 -1132.57 ENERGY: 3081100 6384.5900 12261.1440 5019.8347 260.6310 -113469.6506 1174.0959 2.5449 0.0000 35189.6126 -53177.1975 308.3095 -88366.8101 -52992.7177 308.7970 -12599.7373 -310.4839 457973.3650 41.1177 34.1280 SMD 3081200 -16.9233 -5.09529 -25.1005 0 0 -115.863 PRESSURE: 3081200 -11013 -333.941 -11.3189 -333.941 -11078.7 -75.6591 -4.57589 -77.4936 -13355.1 GPRESSURE: 3081200 1051.85 -58.027 -51.8627 -310.569 804.338 145.766 -29.5573 185.246 -1345.22 PRESSAVG: 3081200 867.21 -134.153 -32.8674 -134.153 386.957 -113.211 -22.2103 -111.521 -1286.35 GPRESSAVG: 3081200 876.204 -119.69 -46.0725 -138.859 388.362 -113.543 -32.0476 -127.507 -1290.82 ENERGY: 3081200 6205.7810 12340.2520 4989.4168 236.9243 -113168.1628 1045.1032 2.6663 0.0000 35192.4203 -53155.5988 308.3341 -88348.0191 -52965.9103 308.1738 -11815.6159 170.3221 457865.3645 -10.7269 -8.7530 SMD 3081300 -16.6393 -4.66888 -25.2284 0 0 -71.7609 PRESSURE: 3081300 -11591.5 -155.292 -193.553 -155.292 -12236.8 -283.811 -192.386 -292.613 -13605.4 GPRESSURE: 3081300 192.758 -55.3127 -143.89 -283.451 150.944 66.0314 35.8266 18.7871 -1541.27 PRESSAVG: 3081300 810.452 -194.709 -45.6714 -194.709 391.491 -16.5333 -40.5936 -21.372 -1255.09 GPRESSAVG: 3081300 810.485 -212.647 -33.027 -198.239 385.717 -16.1454 -33.0674 -8.10458 -1247.07 ENERGY: 3081300 6441.9437 12284.6318 4918.9838 226.4599 -113393.5390 1225.0524 3.3074 0.0000 35097.6888 -53195.4711 307.5041 -88293.1599 -53014.6184 308.1401 -12477.8824 -399.1903 456957.1739 -17.7157 -16.9552 SMD 3081400 -16.2078 -4.78645 -25.407 0 0 -10.0594 PRESSURE: 3081400 -11557.5 -221.152 117.14 -221.152 -11924.6 -133.247 114.592 -144.329 -13242.1 GPRESSURE: 3081400 789.516 -219.028 188.589 -386.557 350.804 56.2535 105.687 -117.46 -1103.1 PRESSAVG: 3081400 955.399 -172.497 54.6486 -172.497 244.23 -39.285 55.0545 -48.0582 -1170.09 GPRESSAVG: 3081400 952.168 -177.088 49.0233 -159.951 252.31 -37.4194 65.4403 -44.2103 -1172.91 ENERGY: 3081400 6331.9412 12288.2699 4977.6587 268.0909 -113554.4337 1172.3186 3.2847 0.0000 35235.1246 -53277.7450 308.7082 -88512.8696 -53101.1769 308.4729 -12241.4194 12.4069 456565.8944 9.8457 10.5237 SMD 3081500 -15.9854 -5.0353 -25.3182 0 0 -41.2873 PRESSURE: 3081500 -11269.4 -162.219 -245.708 -162.219 -11978.6 -69.9129 -248.567 -88.2101 -13401.6 GPRESSURE: 3081500 975.917 -312.639 -214.471 -49.4495 350.552 109.642 -191.224 -61.3195 -1200.85 PRESSAVG: 3081500 842.022 -150.704 -73.7765 -150.704 326.551 -12.9903 -76.1377 -27.3855 -1231.53 GPRESSAVG: 3081500 851.286 -136.857 -73.1649 -149.332 329.062 -14.1245 -90.8832 -34.1207 -1233.9 ENERGY: 3081500 6411.5374 12183.3004 4975.9759 247.7850 -113706.6937 1454.6824 3.9790 0.0000 35138.5332 -53290.9004 307.8620 -88429.4336 -53108.9078 308.1681 -12216.5383 41.8736 456822.0775 -20.9866 -17.8511 SMD 3081600 -16.4922 -5.27464 -25.3188 0 0 -41.4054 PRESSURE: 3081600 -11042.8 3.42135 -69.2093 3.42135 -11712.1 -152.551 -65.0038 -165.756 -13334.2 GPRESSURE: 3081600 931.555 -180.705 -65.5829 -3.3324 326.715 40.6397 -130.242 -231.113 -1315.67 PRESSAVG: 3081600 971.061 -23.113 57.8161 -23.113 392.87 150.036 58.0845 132.826 -1222.4 GPRESSAVG: 3081600 970.3 -24.4835 50.4187 -31.5467 387.636 142.864 66.0276 135.925 -1217.46 ENERGY: 3081600 6372.8067 12251.8943 4944.5738 255.3823 -113567.6973 1271.8655 2.1319 0.0000 35202.3741 -53266.6687 308.4213 -88469.0428 -53078.6980 308.7225 -12029.6720 -19.1334 456213.7706 47.1773 46.8260 SMD 3081700 -16.3729 -5.40786 -25.2691 0 0 -59.0355 PRESSURE: 3081700 -10854.1 -435.505 255.173 -435.505 -11322.7 56.6323 262.893 48.505 -13779.3 GPRESSURE: 3081700 1422.32 -310.974 196.921 -230.568 704.949 -22.4532 138.535 -104.034 -1305.9 PRESSAVG: 3081700 995.044 -91.9322 27.1056 -91.9322 351.032 78.634 33.0527 68.9695 -1323.7 GPRESSAVG: 3081700 988.391 -98.7277 25.9123 -86.3777 354.857 84.3977 38.5285 59.678 -1325.13 ENERGY: 3081700 6351.8033 12284.2977 4997.9556 255.5521 -113521.6550 1366.2189 2.2705 0.0000 35164.8607 -53098.6962 308.0926 -88263.5569 -52912.1815 309.0304 -11985.3431 273.7878 456314.6336 7.4604 6.0385 SMD 3081800 -16.2539 -5.2233 -25.6311 0 -0 66.3847 PRESSURE: 3081800 -11578.5 -128.389 24.7236 -128.389 -11780.9 58.7521 25.4302 58.3782 -13466.3 GPRESSURE: 3081800 833.816 -10.668 78.7658 31.9233 304.671 -71.3419 80.9652 100.397 -1307.33 PRESSAVG: 3081800 807.168 -129.756 77.5666 -129.756 407.339 16.5919 83.0223 13.7264 -1293.16 GPRESSAVG: 3081800 812.735 -125.06 85.8303 -130.024 408.259 8.77621 77.1159 27.1611 -1294.01 ENERGY: 3081800 6425.4078 12218.7932 4989.1260 256.7061 -113304.4299 1110.4323 2.0221 0.0000 35239.2442 -53062.6982 308.7443 -88301.9424 -52879.7485 308.4791 -12275.2088 -56.2808 456067.0345 -26.2184 -24.3372 SMD 3081900 -16.7904 -5.19052 -25.2975 0 0 -49.8607 PRESSURE: 3081900 -11207 -357.599 149.428 -357.599 -12495.9 -225.63 155.112 -232.766 -13365.9 GPRESSURE: 3081900 748.367 -83.8964 -116.166 -234.39 95.9756 -273.813 2.04998 -229.009 -1596.08 PRESSAVG: 3081900 938.001 -114.535 73.5583 -114.535 357.541 22.9281 77.9027 20.1502 -1189.9 GPRESSAVG: 3081900 933.377 -128.625 73.7663 -115.505 356.823 26.911 84.6501 14.644 -1196.79 ENERGY: 3081900 6420.3310 12308.8958 4989.2406 254.0618 -113286.7592 1224.9102 1.9448 0.0000 35035.5749 -53051.8002 306.9599 -88087.3751 -52870.3325 309.2698 -12356.2638 -250.5788 456628.2460 35.2122 31.1378 SMD 3082000 -16.8198 -5.04465 -25.3488 0 0 -32.3691 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3082000 -10999.8 33.0471 49.2563 33.0471 -12658.5 110.095 49.5128 99.3934 -12943 GPRESSURE: 3082000 903.186 266.642 -88.2778 -21.138 108.499 185.922 -31.6 80.9541 -758.518 PRESSAVG: 3082000 835.403 -110.531 -15.4078 -110.531 297.01 -20.4073 -13.5216 -30.086 -1207.46 GPRESSAVG: 3082000 833.674 -101.966 -7.02703 -104.722 296.9 -9.3019 -23.754 -27.5405 -1197.67 TIMING: 3082000 CPU: 41818.3, 0.0229432/step Wall: 41818.3, 0.0229432/step, 26.6205 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3082000 6424.8654 12120.5238 4991.0255 245.4232 -113504.7292 1226.9252 2.8032 0.0000 35266.7754 -53226.3875 308.9856 -88493.1629 -53039.4969 308.7514 -12200.4348 84.3887 456315.6331 -25.0171 -22.3667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3082000 WRITING COORDINATES TO DCD FILE AT STEP 3082000 WRITING COORDINATES TO RESTART FILE AT STEP 3082000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3082000 FINISHED WRITING RESTART VELOCITIES SMD 3082100 -16.4221 -4.59571 -25.4444 0 -0 0.503054 PRESSURE: 3082100 -11108.6 80.7503 -14.5382 80.7503 -12393.5 226.995 -19.5552 218.236 -12824.7 GPRESSURE: 3082100 993.305 -32.8411 -19.5147 12.7388 237.256 105.782 100.054 151.119 -615.65 PRESSAVG: 3082100 773.364 -106.881 44.4972 -106.881 262.237 158.127 42.2626 148.426 -1030.04 GPRESSAVG: 3082100 782.779 -107.301 36.3797 -110.867 257.175 151.823 54.5766 141.05 -1032.23 ENERGY: 3082100 6311.3442 12264.4878 4985.8974 274.4885 -113544.5938 1297.7756 4.5991 0.0000 35024.9925 -53381.0087 306.8672 -88406.0012 -53200.4287 307.7918 -12108.9311 204.9701 455242.5553 1.8534 2.5750 SMD 3082200 -16.9159 -4.72039 -25.4161 0 0 -9.68599 PRESSURE: 3082200 -11756.7 -266.163 223.278 -266.163 -11554.6 45.2094 222.429 32.3273 -13421.2 GPRESSURE: 3082200 535.491 -185.734 160.57 -209.643 535.462 -31.0947 -77.9784 160.536 -1197.05 PRESSAVG: 3082200 850.124 -118.242 105.356 -118.242 235.938 91.0639 101.219 84.2053 -1117.43 GPRESSAVG: 3082200 856.861 -119.895 100.973 -119.598 232.859 79.8774 98.0764 97.1565 -1121.88 ENERGY: 3082200 6276.0874 12258.0339 4930.2068 256.5233 -113449.5804 1239.6103 2.7430 0.0000 34980.1017 -53506.2739 306.4739 -88486.3756 -53312.8056 307.3364 -12244.1758 -42.0312 455708.3634 -10.4567 -10.7193 SMD 3082300 -17.5545 -4.80419 -25.3929 0 0 -18.1071 PRESSURE: 3082300 -11773.8 -205.489 -137.926 -205.489 -12084.4 20.6289 -136.213 4.43968 -14303.6 GPRESSURE: 3082300 675.152 -79.6599 -84.5446 -179.996 165.634 142.424 -24.5611 17.4368 -1663.8 PRESSAVG: 3082300 814.756 -24.5032 24.2654 -24.5032 432.899 -64.6871 28.0976 -79.1017 -1216.04 GPRESSAVG: 3082300 808.144 -25.2891 27.4296 -28.6578 437.299 -55.3388 14.7715 -85.1832 -1213.82 ENERGY: 3082300 6427.0037 12119.4899 4923.4653 268.3198 -113522.7070 1088.1002 1.7881 0.0000 35106.5378 -53588.0022 307.5816 -88694.5400 -53399.4711 307.0994 -12720.6284 -274.3398 456204.1357 10.5385 10.5403 SMD 3082400 -17.4072 -4.6408 -25.6362 0 -0 66.0799 PRESSURE: 3082400 -11700.5 -221.5 -63.6765 -221.5 -11403.8 327.64 -67.9346 308.015 -13212.8 GPRESSURE: 3082400 768.759 -110.183 18.3063 -251.945 620.107 330.997 -104.35 295.725 -1067.82 PRESSAVG: 3082400 718.031 -22.4171 22.3853 -22.4171 383.357 24.1111 19.4804 5.43653 -1145.22 GPRESSAVG: 3082400 713.05 -24.9995 21.9718 -19.2987 381.432 20.1679 31.7388 2.24275 -1138.67 ENERGY: 3082400 6285.3745 12310.6058 4921.4508 247.9340 -113635.0766 1292.9656 2.6164 0.0000 34907.0329 -53667.0966 305.8337 -88574.1295 -53484.1383 307.5601 -12105.6936 107.0168 455137.3199 -14.6102 -14.7276 SMD 3082500 -17.3872 -4.74542 -25.5835 0 -0 47.4351 PRESSURE: 3082500 -11084.9 102.014 -31.8664 102.014 -11568.5 -24.2576 -34.634 -42.298 -12842.9 GPRESSURE: 3082500 1267.61 98.3309 -17 113.882 570.463 46.2514 -136.096 70.6314 -838.705 PRESSAVG: 3082500 781.564 44.6583 90.1037 44.6583 358.621 52.7789 84.9346 32.336 -1122 GPRESSAVG: 3082500 784.623 48.8367 99.6745 39.062 358.502 55.3183 80.3774 28.6988 -1125.36 ENERGY: 3082500 6311.8773 12148.3308 4974.6968 239.9498 -113630.9475 1254.3131 1.8935 0.0000 35008.3960 -53691.4902 306.7218 -88699.8862 -53506.8910 306.9003 -11832.0724 333.1240 455251.4141 6.0621 5.9219 SMD 3082600 -16.9532 -4.40808 -25.4665 0 -0 6.41956 PRESSURE: 3082600 -11387.9 -95.3139 -208.141 -95.3139 -12538.9 -36.6658 -206.476 -52.1312 -13399.5 GPRESSURE: 3082600 955.219 51.6968 -126.004 230.971 18.3579 79.9718 -4.55894 -3.78925 -1326.34 PRESSAVG: 3082600 943.733 21.4748 82.1093 21.4748 155.11 29.2942 81.2716 13.6462 -1076.6 GPRESSAVG: 3082600 950.317 19.0255 74.5716 37.8884 152.04 30.5853 85.0121 14.8616 -1079.35 ENERGY: 3082600 6410.8320 12105.5437 4994.0524 235.2938 -114037.5472 1585.3088 1.6601 0.0000 35095.3897 -53609.4666 307.4840 -88704.8564 -53423.8243 307.5726 -12442.0826 -117.5868 454620.3641 7.4143 7.6686 SMD 3082700 -16.6796 -4.99858 -25.3967 0 0 -18.1585 PRESSURE: 3082700 -11849.7 206.541 350.699 206.541 -12026.7 230.668 357.41 218.804 -13192.3 GPRESSURE: 3082700 482.375 144.828 362.978 148.699 356.535 18.1065 296.581 31.9782 -1156.45 PRESSAVG: 3082700 794.413 -56.808 123.934 -56.808 325.473 85.4883 127.719 74.2172 -1118.13 GPRESSAVG: 3082700 789.094 -56.6349 128.809 -63.9807 322.441 78.3616 122.423 78.2719 -1118.53 ENERGY: 3082700 6360.3770 12171.9055 4950.8477 238.2255 -113864.8615 1394.6742 1.3785 0.0000 35096.1856 -53651.2677 307.4910 -88747.4533 -53465.0338 308.1846 -12356.2305 -105.8462 456504.4963 0.5853 -2.3313 SMD 3082800 -16.5289 -4.95074 -24.9256 0 0 -182.164 PRESSURE: 3082800 -11434.9 -38.3121 -82.4386 -38.3121 -11819.6 240.386 -82.9926 233.221 -13322.5 GPRESSURE: 3082800 473.172 -59.0891 -76.6876 133.618 364.571 -0.771531 -89.8912 24.775 -1223.84 PRESSAVG: 3082800 740.81 32.1243 126.766 32.1243 271.889 21.1665 130.256 15.1065 -1024.44 GPRESSAVG: 3082800 740.331 45.1495 116.728 27.4216 278.546 21.9835 130.555 12.7099 -1025.4 ENERGY: 3082800 6369.2371 12247.1973 4944.9921 245.9936 -113353.1841 1081.3003 2.3166 0.0000 34904.9369 -53557.2102 305.8153 -88462.1471 -53374.0575 307.4249 -12192.3549 -128.6994 456078.5694 -3.9137 -2.1758 SMD 3082900 -16.5609 -4.82339 -25.4351 0 0 -5.50826 PRESSURE: 3082900 -11533.7 98.5482 14.6191 98.5482 -11919 -179.875 9.62026 -176.632 -13546.9 GPRESSURE: 3082900 687.795 57.7985 -65.627 -109.153 548.31 -41.2579 -40.582 -232.951 -1291.15 PRESSAVG: 3082900 856.772 -4.82109 29.2776 -4.82109 209.961 -16.7148 25.3129 -16.9688 -1115.9 GPRESSAVG: 3082900 854.501 -14.3246 22.9449 -14.9974 221.265 -5.53164 28.1301 -22.5935 -1112.57 ENERGY: 3082900 6459.7608 12291.6342 4965.5423 262.5085 -113664.0002 1221.6697 1.6132 0.0000 35017.5421 -53443.7293 306.8019 -88461.2714 -53258.7902 307.0690 -12333.1895 -18.3475 455405.8408 -16.3879 -12.2670 SMD 3083000 -16.675 -4.73585 -25.4217 0 0 -10.5215 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3083000 -11249.9 -402.368 390.596 -402.368 -12025.7 -9.28964 394.465 1.58074 -13146.6 GPRESSURE: 3083000 1122.49 -110.681 263.193 -174.345 463.863 -147.82 351.978 -161.922 -1007.49 PRESSAVG: 3083000 930.62 -15.723 -19.9656 -15.723 290.189 39.3664 -19.6976 43.0216 -1197.96 GPRESSAVG: 3083000 926.701 -18.4214 -8.17812 -2.27903 285.017 28.9183 -15.0791 50.0717 -1199.18 TIMING: 3083000 CPU: 41841.2, 0.0228909/step Wall: 41841.2, 0.0228909/step, 26.5535 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3083000 6416.3134 12278.3085 5002.8886 233.3008 -113756.1564 1277.6493 0.6428 0.0000 35070.5379 -53476.5151 307.2662 -88547.0530 -53286.7906 308.2839 -12140.7182 192.9519 455732.4309 7.6147 4.1806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3083000 WRITING COORDINATES TO DCD FILE AT STEP 3083000 WRITING COORDINATES TO RESTART FILE AT STEP 3083000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3083000 FINISHED WRITING RESTART VELOCITIES SMD 3083100 -16.7062 -5.06444 -25.4302 0 0 -7.90855 PRESSURE: 3083100 -11293.9 -180.365 47.5764 -180.365 -12184.6 -291.818 50.6729 -270.633 -13402.9 GPRESSURE: 3083100 861.158 -142.38 1.04712 -48.7802 189.082 -345.29 213.11 -402.326 -1483.3 PRESSAVG: 3083100 876.876 -92.1955 85.5573 -92.1955 196.458 122.352 89.8949 141.721 -1023.13 GPRESSAVG: 3083100 878.947 -94.3474 78.5188 -91.1831 187.24 126.441 92.5735 136.688 -1028.72 ENERGY: 3083100 6369.3747 12343.3481 4927.9013 250.5382 -113703.8849 1337.1615 1.7695 0.0000 35032.2590 -53441.5327 306.9309 -88473.7917 -53253.4109 307.5680 -12293.8102 -144.3546 456003.5348 16.7348 12.4906 SMD 3083200 -16.6233 -4.92208 -25.4207 0 0 -11.5773 PRESSURE: 3083200 -11525.7 87.2798 97.7312 87.2798 -12545.3 -153.36 100.335 -146.392 -13461 GPRESSURE: 3083200 224.18 122.954 48.5181 139.493 37.9339 -119.06 -2.33484 -122.649 -1242.24 PRESSAVG: 3083200 799.81 -84.0808 56.6532 -84.0808 232.522 3.98327 58.9263 19.6422 -1027.82 GPRESSAVG: 3083200 800.682 -70.3447 60.988 -87.6359 236.67 4.08571 51.5298 30.5328 -1022.43 ENERGY: 3083200 6449.6836 12129.3908 4974.0357 237.4472 -113523.7365 1113.7034 0.6246 0.0000 35211.8760 -53406.9753 308.5046 -88618.8512 -53220.1850 307.6264 -12510.6658 -326.7087 456022.1043 1.5049 4.9723 LDB: ============= START OF LOAD BALANCING ============== 41853.4 LDB: ============== END OF LOAD BALANCING =============== 41853.4 SMD 3083300 -17.0759 -5.02701 -25.1192 0 0 -116.642 PRESSURE: 3083300 -11350.3 -138.632 -132.855 -138.632 -11656.4 -62.7829 -131.196 -61.3372 -13115 GPRESSURE: 3083300 611.08 -164.482 35.7978 -236.584 366.724 89.4499 120.767 -103.289 -1177.46 PRESSAVG: 3083300 894.366 -49.7552 56.0218 -49.7552 193.372 -66.4241 56.5806 -64.2293 -989.96 GPRESSAVG: 3083300 896.702 -56.5746 63.0671 -53.3173 188.226 -71.6474 62.2667 -64.7456 -996.787 ENERGY: 3083300 6404.8950 12181.7126 4962.3844 239.9079 -113651.3281 1460.6648 0.7642 0.0000 34978.2470 -53422.7522 306.4576 -88400.9992 -53245.2267 307.7585 -12040.5421 -66.5522 455152.0529 32.5928 29.3803 LDB: ============= START OF LOAD BALANCING ============== 41855.7 LDB: TIME 41855.8 LOAD: AVG 1.51542 MAX 1.56967 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23523 LDB: TIME 41855.8 LOAD: AVG 1.51542 MAX 1.56967 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23523 LDB: ============== END OF LOAD BALANCING =============== 41855.8 SMD 3083400 -17.0415 -5.15084 -24.9155 0 0 -187.751 PRESSURE: 3083400 -10632.6 18.5183 0.354326 18.5183 -11481 248.425 -1.76095 252.373 -13161 GPRESSURE: 3083400 1286.43 -131.059 -40.0321 -39.2749 827.5 178.912 34.476 224.644 -839.627 PRESSAVG: 3083400 749.176 -99.0683 25.8386 -99.0683 369.583 -71.1584 27.5023 -68.9532 -1136.48 GPRESSAVG: 3083400 751.242 -102.356 34.7942 -87.4281 369.758 -58.6242 27.94 -77.0216 -1130.19 ENERGY: 3083400 6302.3702 12284.9330 4980.1664 236.5744 -113566.8175 1296.2505 1.0522 0.0000 35050.6216 -53414.8492 307.0917 -88465.4708 -53230.6634 307.9967 -11758.1787 424.7695 454741.1122 -5.9071 -3.0636 SMD 3083500 -16.4145 -5.15207 -25.5053 0 -0 16.7847 PRESSURE: 3083500 -11137.3 133.868 282.155 133.868 -12141.6 256.114 277.759 255.201 -13588.9 GPRESSURE: 3083500 929.863 148.678 109.347 58.7721 247.041 103.406 44.7066 143.731 -1177.36 PRESSAVG: 3083500 848.998 -23.377 -1.04846 -23.377 371.694 101.758 -4.63404 106.456 -1248.97 GPRESSAVG: 3083500 848.788 -19.8201 -19.7478 -19.9806 381.256 91.11 -9.65748 106.021 -1242.09 ENERGY: 3083500 6434.9983 12205.7376 4952.2556 242.5198 -113656.5574 1372.8951 0.7333 0.0000 34996.1990 -53451.2186 306.6149 -88447.4176 -53272.3956 307.7894 -12289.2643 -0.1529 455049.6434 -9.4270 -4.0166 SMD 3083600 -16.0997 -4.79137 -25.583 0 -0 43.4243 PRESSURE: 3083600 -11576.6 -30.8108 481.138 -30.8108 -12326.7 432.433 488.498 436.057 -13920.9 GPRESSURE: 3083600 596.712 -56.7491 338.552 -119.139 12.1286 328.254 275.664 268.864 -1487.66 PRESSAVG: 3083600 986.969 -39.1676 57.1043 -39.1676 345.495 93.7767 58.0918 94.7487 -1250.7 GPRESSAVG: 3083600 984.611 -38.6444 57.0502 -44.0064 337.237 89.0491 59.919 89.5048 -1254.29 ENERGY: 3083600 6380.3577 12316.3119 4977.5931 235.2112 -113454.2362 933.1274 1.9320 0.0000 35174.7874 -53434.9155 308.1796 -88609.7029 -53249.4817 308.6420 -12608.0572 -292.9392 456662.8720 27.2531 22.5178 SMD 3083700 -16.298 -5.22675 -25.2712 0 0 -65.233 PRESSURE: 3083700 -11411.2 -7.68726 -220.888 -7.68726 -12160.6 145.234 -215.04 151.776 -13690.4 GPRESSURE: 3083700 1051.79 -357.356 -96.0778 -173.846 309.488 250.939 -167.826 98.9997 -990.771 PRESSAVG: 3083700 859.016 -0.771519 13.1581 -0.771519 321.537 44.059 18.4522 47.0234 -1201.37 GPRESSAVG: 3083700 860.467 -3.55148 15.7086 -5.23725 325.328 50.2488 21.9909 48.4368 -1202.76 ENERGY: 3083700 6250.2897 12198.0876 4949.7408 234.8467 -113629.5547 1214.4812 1.7559 0.0000 35381.4316 -53398.9211 309.9901 -88780.3527 -53204.7626 308.6522 -12420.7231 123.5012 454684.5878 -6.9398 -5.6557 SMD 3083800 -16.5965 -5.46916 -25.2403 0 0 -76.3077 PRESSURE: 3083800 -11273.4 -86.2234 -379.467 -86.2234 -12211.7 349.451 -370.546 355.242 -13288.5 GPRESSURE: 3083800 921.119 -121.929 -124.955 -264.779 312.17 294.766 -165.423 251.886 -1018.67 PRESSAVG: 3083800 955.707 -88.4686 -74.6224 -88.4686 297.725 94.6255 -67.2963 98.6333 -1224.53 GPRESSAVG: 3083800 953.649 -94.5753 -71.8847 -83.539 293.455 88.0794 -69.0004 105.294 -1225.07 ENERGY: 3083800 6395.3843 12313.5794 4969.1480 243.0150 -113704.8073 1193.2816 1.0490 0.0000 35224.0977 -53365.2523 308.6116 -88589.3500 -53178.0957 309.3410 -12257.8724 71.5408 455246.0738 9.6343 7.3456 SMD 3083900 -16.3483 -4.72712 -25.362 0 0 -34.3756 PRESSURE: 3083900 -11672.3 206.132 -273.332 206.132 -12600.5 263.76 -270.677 264.786 -13785.5 GPRESSURE: 3083900 383.669 -17.6954 -8.88168 -37.1499 -215.023 -63.4366 -267.236 -8.25213 -1566.25 PRESSAVG: 3083900 931.747 -86.1468 -50.8897 -86.1468 366.893 68.1149 -42.6517 75.1172 -1246.21 GPRESSAVG: 3083900 921.33 -82.1002 -43.1354 -92.4428 367.18 73.7626 -47.9388 72.1238 -1256.06 ENERGY: 3083900 6446.6327 12224.0279 5015.8746 241.0551 -113655.6687 1224.9528 1.4924 0.0000 35091.5884 -53410.0449 307.4507 -88501.6333 -53229.8530 308.8400 -12686.1117 -465.8681 456392.0830 17.4753 10.8151 SMD 3084000 -16.8375 -5.10556 -25.5167 0 -0 19.0149 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3084000 -10677 230.078 -2.30182 230.078 -11934.5 533.06 1.27422 539.185 -13299 GPRESSURE: 3084000 742.192 41.8655 70.8841 69.236 11.788 336.322 -76.8341 331.182 -1384.18 PRESSAVG: 3084000 813.312 7.40211 9.05285 7.40211 314.123 104.248 7.77993 107.839 -1166.93 GPRESSAVG: 3084000 826.147 5.9686 2.70343 4.69787 309.399 105.881 6.06674 115.508 -1168.52 TIMING: 3084000 CPU: 41864.2, 0.0229898/step Wall: 41864.2, 0.0229898/step, 26.6618 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3084000 6349.4487 12160.8888 4989.5039 241.2179 -113388.7617 1076.9740 0.9638 0.0000 35114.6670 -53455.0975 307.6529 -88569.7646 -53262.4275 308.4895 -11970.1632 -210.0660 456619.7974 -13.1645 -10.9921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3084000 WRITING COORDINATES TO DCD FILE AT STEP 3084000 WRITING COORDINATES TO RESTART FILE AT STEP 3084000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3084000 FINISHED WRITING RESTART VELOCITIES SMD 3084100 -17.3107 -4.81621 -25.5267 0 -0 22.132 PRESSURE: 3084100 -10246.2 -340.1 38.0378 -340.1 -11580.2 14.0592 39.6875 18.4082 -13731.2 GPRESSURE: 3084100 1133.92 -255.711 -9.74397 -279.682 38.733 -8.00052 69.8271 28.8131 -1575.68 PRESSAVG: 3084100 973.926 10.9693 5.22022 10.9693 168.763 52.4539 10.3954 54.4038 -1190.25 GPRESSAVG: 3084100 978.934 17.9235 1.58119 21.7813 174.466 47.4504 12.2457 52.2255 -1176.72 ENERGY: 3084100 6351.3140 12180.0137 4985.7854 231.5680 -113760.7606 1336.1815 1.8862 0.0000 35127.9756 -53546.0362 307.7695 -88674.0119 -53358.4925 307.8713 -11852.5331 -134.3430 456057.8645 -15.8546 -7.7733 SMD 3084200 -17.1725 -4.99648 -25.5652 0 -0 35.1434 PRESSURE: 3084200 -11399.9 97.7495 221.417 97.7495 -11929.9 24.5755 216.425 28.4556 -13662.3 GPRESSURE: 3084200 934.83 4.85046 23.3276 -169.863 178.065 129.664 325.28 271.825 -1377.32 PRESSAVG: 3084200 939.666 -21.0572 84.5588 -21.0572 150.168 -41.5277 82.262 -37.152 -1188.28 GPRESSAVG: 3084200 946.454 -28.8378 89.6267 -30.0269 154.957 -40.3868 76.0998 -33.6013 -1188.62 ENERGY: 3084200 6421.5244 12284.5932 4969.7312 237.7533 -114037.7892 1455.2539 0.7005 0.0000 35158.8799 -53509.3528 308.0402 -88668.2327 -53323.3232 306.9376 -12330.7291 -88.1429 454602.6871 -32.8153 -29.0705 SMD 3084300 -17.058 -5.22362 -25.4315 0 0 -11.6296 PRESSURE: 3084300 -11276.7 -406.508 50.9917 -406.508 -12326.3 -501.948 40.875 -496.277 -13170.5 GPRESSURE: 3084300 1083.42 -342.108 37.0328 -232.876 73.0117 -265.841 -101.37 -31.1098 -981.123 PRESSAVG: 3084300 848.109 -73.1092 7.36011 -73.1092 278.125 -60.1442 0.326916 -54.9629 -1118.92 GPRESSAVG: 3084300 849.304 -68.4633 2.54784 -63.7608 285.638 -50.8259 13.1362 -58.2199 -1124.39 ENERGY: 3084300 6330.3302 12178.3986 5001.3224 249.6040 -113723.8348 1357.1725 1.0254 0.0000 35168.5443 -53437.4372 308.1249 -88605.9815 -53250.3836 308.5020 -12257.8221 58.4347 455906.3163 2.4363 3.5188 SMD 3084400 -16.8782 -5.1588 -25.4997 0 -0 11.7174 PRESSURE: 3084400 -12099.5 -233.937 197.969 -233.937 -12151.2 117.616 191.259 111.002 -13119.1 GPRESSURE: 3084400 369.087 -147.092 -27.5039 -219.393 533.052 -101.196 -25.9462 65.4633 -1012.62 PRESSAVG: 3084400 796.964 -122.695 -8.5228 -122.695 321.124 -95.7789 -18.7401 -95.3277 -1057.52 GPRESSAVG: 3084400 789.124 -122.971 -3.44399 -122.35 311.508 -107.824 -27.3511 -92.7074 -1049.67 ENERGY: 3084400 6399.0232 12180.6974 4927.4003 234.1660 -113881.1941 1336.3080 0.5000 0.0000 35270.6388 -53532.4604 309.0194 -88803.0992 -53341.2165 308.7976 -12456.5853 -36.8272 455333.3033 20.1896 16.9873 SMD 3084500 -17.0369 -5.20427 -25.3933 0 0 -25.5951 PRESSURE: 3084500 -11718.3 -244.167 -307.468 -244.167 -12115 55.7673 -312.336 59.6171 -13441.1 GPRESSURE: 3084500 812.757 -145.275 -137.906 -341.587 600.029 -15.0063 -135.916 -43.333 -1233.57 PRESSAVG: 3084500 746.102 -72.4429 2.08715 -72.4429 307.487 -4.87794 -4.25842 -6.75265 -995.512 GPRESSAVG: 3084500 744.455 -69.8265 2.58297 -75.4676 308.952 -11.686 1.12971 -18.7599 -1007.13 ENERGY: 3084500 6376.2073 12112.2599 4992.1474 249.4204 -113485.4231 1247.4591 0.4559 0.0000 34933.0943 -53574.3789 306.0620 -88507.4732 -53385.9465 307.5183 -12424.7667 59.7394 455750.0567 19.3590 15.4245 SMD 3084600 -17.3694 -5.25801 -25.382 0 0 -29.8651 PRESSURE: 3084600 -10807 -246.263 121.103 -246.263 -12028.7 174.952 123.567 180.214 -13185.5 GPRESSURE: 3084600 1292.76 -196.959 213.11 -17.9361 516.925 93.2807 126.823 200.551 -944.227 PRESSAVG: 3084600 728.034 3.43174 -5.04569 3.43174 474.374 -29.2543 -5.06588 -25.3442 -1179.33 GPRESSAVG: 3084600 725.331 6.68762 -1.11688 -10.0578 468.806 -21.2721 -8.3785 -17.3254 -1174.04 ENERGY: 3084600 6343.2894 12242.4947 4986.1280 254.3885 -113799.8449 1443.5430 0.7005 0.0000 34959.1730 -53570.1277 306.2905 -88529.3007 -53382.9470 307.6942 -12007.0752 288.4844 455087.9728 7.6933 6.6977 SMD 3084700 -17.0613 -5.34483 -24.7367 0 0 -254.388 PRESSURE: 3084700 -11398 -118.569 -38.6732 -118.569 -12696.2 -165.672 -33.3419 -166.504 -13311.4 GPRESSURE: 3084700 743.437 50.0626 18.729 214.668 -244.546 -130.211 -49.465 -143.906 -1358.59 PRESSAVG: 3084700 794.625 -30.516 -58.6563 -30.516 261.361 -49.0012 -55.3552 -44.9034 -1172.61 GPRESSAVG: 3084700 799.047 -39.9404 -57.805 -15.8313 268.205 -30.9762 -58.2575 -43.9154 -1182.35 ENERGY: 3084700 6361.3955 12234.5724 4972.5175 262.4892 -113686.5814 1202.6204 0.9194 0.0000 35046.3557 -53605.7115 307.0544 -88652.0672 -53416.9425 307.7118 -12468.5554 -286.5665 455255.0427 -38.8745 -38.3671 SMD 3084800 -16.8639 -5.28089 -24.9255 0 0 -189.169 PRESSURE: 3084800 -11145.8 307.796 68.4115 307.796 -11939.7 215.379 66.8716 206.605 -12315.4 GPRESSURE: 3084800 1048.44 247.511 139.509 229.082 534.178 97.3454 192.072 214.733 -305.06 PRESSAVG: 3084800 923.689 -32.2994 -140.636 -32.2994 236.064 118.933 -135.964 113.874 -1064.61 GPRESSAVG: 3084800 920.503 -27.0298 -144.562 -35.0605 245.075 106.093 -131.908 103.939 -1056.21 ENERGY: 3084800 6390.3502 12134.4295 4973.7089 258.5729 -113379.7938 1235.5171 1.8182 0.0000 34915.0688 -53470.3283 305.9041 -88385.3971 -53290.4682 307.7493 -11800.2875 425.8518 455670.6568 31.7151 36.4555 SMD 3084900 -16.9075 -4.78332 -25.1365 0 0 -116.19 PRESSURE: 3084900 -11488.8 60.2833 -184.601 60.2833 -12193.6 330.942 -185.033 323.728 -13020.3 GPRESSURE: 3084900 798.805 53.6835 -75.5763 72.7986 128.555 230.756 -173.928 78.4105 -1107.3 PRESSAVG: 3084900 831.847 4.05667 -17.6338 4.05667 137.322 107.679 -19.7857 98.7202 -1045.72 GPRESSAVG: 3084900 833.318 -11.5731 -15.6682 16.3431 132.518 103.858 -16.2125 102.174 -1048.05 ENERGY: 3084900 6387.9119 12269.0242 4934.7426 241.2375 -113764.1190 1239.2873 2.0683 0.0000 35244.2072 -53445.6399 308.7878 -88689.8471 -53263.1853 308.3621 -12234.2318 -59.9785 454756.5206 -25.5172 -27.4054 SMD 3085000 -17.3907 -4.71051 -25.2963 0 0 -61.0542 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3085000 -11651.4 -58.3998 -176.483 -58.3998 -12251.9 190.374 -174.922 188.51 -13311.6 GPRESSURE: 3085000 755.508 -84.8032 -236.773 163.243 -1.03137 -48.7894 -153.712 176.627 -1326.11 PRESSAVG: 3085000 715.375 18.5214 -46.0116 18.5214 282.235 14.6296 -44.8083 11.4661 -1021.91 GPRESSAVG: 3085000 709.109 23.6423 -46.15 16.0684 271.659 15.4275 -47.5705 13.5619 -1023.63 TIMING: 3085000 CPU: 41887.1, 0.0228562/step Wall: 41887.1, 0.0228562/step, 26.5005 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3085000 6391.6366 12187.2529 4988.7593 245.1126 -113271.0496 1065.3388 2.1039 0.0000 34975.1127 -53415.7329 306.4302 -88390.8456 -53237.0930 307.9616 -12404.9703 -190.5439 456697.0073 -8.0989 -14.2876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3085000 WRITING COORDINATES TO DCD FILE AT STEP 3085000 WRITING COORDINATES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART VELOCITIES SMD 3085100 -17.3473 -4.85284 -24.8571 0 0 -213.976 PRESSURE: 3085100 -11512 -62.9352 -397.187 -62.9352 -11610.2 97.0009 -389.986 99.4257 -12783.7 GPRESSURE: 3085100 581.785 -102.94 -412.328 -148.343 443.067 62.9439 -200.043 164.525 -938.973 PRESSAVG: 3085100 757.745 -3.36839 15.8734 -3.36839 357.052 57.6653 21.3448 59.7752 -1041.14 GPRESSAVG: 3085100 761.395 7.53849 10.4111 -18.3636 356.734 67.6235 16.2372 62.8552 -1041.39 ENERGY: 3085100 6481.0049 12167.2689 4939.3924 234.3627 -113511.3612 1269.8351 3.1265 0.0000 34975.9434 -53440.4271 306.4375 -88416.3705 -53265.0289 307.3410 -11968.6448 28.6264 455739.0517 24.5507 25.5790 SMD 3085200 -17.069 -4.99319 -24.711 0 0 -265.078 PRESSURE: 3085200 -10930.7 157.28 -333.567 157.28 -11406.8 478.957 -316.828 481.614 -12851.2 GPRESSURE: 3085200 1186.43 154.655 -267.424 148.256 699.095 243.647 -216.914 213.71 -721.985 PRESSAVG: 3085200 711.197 -13.346 -120.484 -13.346 355.946 38.7253 -109.31 41.0636 -1130.64 GPRESSAVG: 3085200 712.955 -15.8161 -107.444 -14.5176 353.186 27.1152 -109.441 38.031 -1119.39 ENERGY: 3085200 6329.6285 12115.0668 4957.9345 228.0790 -113877.4725 1509.3486 3.6031 0.0000 35250.1343 -53483.6775 308.8398 -88733.8119 -53296.3816 308.2262 -11729.6026 387.8462 454353.0232 -21.1672 -17.7512 SMD 3085300 -16.651 -5.10859 -25.0151 0 0 -159.779 PRESSURE: 3085300 -11744.1 199.136 89.6411 199.136 -12076.9 54.7567 104.572 63.13 -13198.5 GPRESSURE: 3085300 515.482 117.778 39.8007 7.69792 274.986 -50.6579 43.0423 24.7081 -1009.12 PRESSAVG: 3085300 812.431 -44.8122 11.7521 -44.8122 311.441 82.7638 27.9968 86.3003 -1075.56 GPRESSAVG: 3085300 817.565 -40.6831 6.19477 -45.7128 317.943 88.7202 40.7367 80.7103 -1076.68 ENERGY: 3085300 6380.2954 12135.4309 5019.1028 264.0352 -113492.4651 1299.3978 3.0906 0.0000 34956.4321 -53434.6803 306.2665 -88391.1124 -53248.8475 307.3103 -12339.8086 -72.8852 455520.9188 16.1047 19.6099 SMD 3085400 -16.6126 -5.34158 -25.0699 0 0 -141.065 PRESSURE: 3085400 -11353 -60.6874 -199.977 -60.6874 -12073.4 309.531 -195.572 320.089 -13670.7 GPRESSURE: 3085400 964.812 -184.333 -67.1139 -256.691 360.295 -15.9201 -134.746 299.288 -1610.07 PRESSAVG: 3085400 802.585 33.7498 -49.4615 33.7498 231.278 -19.8201 -40.1675 -10.5041 -1019.1 GPRESSAVG: 3085400 802.196 27.6004 -50.9977 41.7707 235.287 -25.8586 -47.0279 4.77914 -1019.82 ENERGY: 3085400 6338.8284 12160.4836 4986.8135 240.0647 -113475.9490 1193.5892 3.1055 0.0000 35140.9046 -53412.1598 307.8828 -88553.0643 -53224.7899 307.5212 -12365.7068 -94.9876 455618.1620 4.9210 5.8877 SMD 3085500 -16.3397 -5.23628 -24.811 0 0 -231.376 PRESSURE: 3085500 -11201.3 350.137 -21.3063 350.137 -11637.9 617.472 -19.4536 620.063 -12798.4 GPRESSURE: 3085500 1205.35 -74.6163 194.309 -64.5546 549.575 319.802 258.416 453.903 -594.287 PRESSAVG: 3085500 736.303 86.8473 83.7584 86.8473 382.711 119.704 87.8439 123.902 -1080.87 GPRESSAVG: 3085500 735.867 92.4019 92.859 74.0915 371.315 127.477 89.2816 106.693 -1080.52 ENERGY: 3085500 6365.3695 12342.1229 5044.4830 262.0835 -113572.6067 1338.9831 2.4973 0.0000 34915.1655 -53301.9019 305.9050 -88217.0674 -53116.6560 308.2699 -11879.2044 386.8810 454988.8358 12.7153 8.8885 SMD 3085600 -16.2571 -5.40386 -24.9073 0 0 -198.243 PRESSURE: 3085600 -11986.7 21.7257 -299.427 21.7257 -12070 191.322 -293.507 196.505 -13403.1 GPRESSURE: 3085600 274.803 40.4088 -75.8794 -77.4315 51.8447 52.381 -280.943 302.578 -1259.63 PRESSAVG: 3085600 810.406 11.3054 16.9222 11.3054 411.464 47.8381 19.4377 52.1953 -1129.98 GPRESSAVG: 3085600 801.659 3.01029 -0.807675 23.223 424.139 39.6165 18.0313 66.0469 -1125.64 ENERGY: 3085600 6401.4343 12232.8757 4981.7679 266.2638 -113352.9688 1154.1837 2.6621 0.0000 35078.8564 -53234.9248 307.3391 -88313.7812 -53048.4597 307.8406 -12486.5851 -310.9938 456170.3042 30.6309 33.3868 SMD 3085700 -16.1987 -5.22513 -25.1317 0 0 -120.64 PRESSURE: 3085700 -11559.2 109.349 -171.543 109.349 -11566 224.988 -171.655 231.598 -13099.4 GPRESSURE: 3085700 601.712 -31.8613 -83.2141 9.0602 547.999 79.1441 -96.6679 251.15 -690.715 PRESSAVG: 3085700 724.183 67.2302 -56.2548 67.2302 268.223 89.6335 -50.8567 96.4024 -1053 GPRESSAVG: 3085700 728.101 67.8129 -49.3563 67.2458 252.352 94.0325 -45.8378 104.244 -1053.34 ENERGY: 3085700 6476.7856 12194.1200 4956.7474 263.9714 -113470.2043 1309.1378 3.0288 0.0000 35041.9574 -53224.4559 307.0158 -88266.4133 -53049.5555 308.4775 -12074.8746 152.9985 456188.4508 -20.1967 -24.2949 SMD 3085800 -15.7598 -4.90378 -25.2767 0 0 -70.613 PRESSURE: 3085800 -10735.6 25.0557 -39.5198 25.0557 -11029.1 -148.263 -45.8575 -140.887 -12425.8 GPRESSURE: 3085800 1141.76 -148.818 -11.6563 -31.9576 950.314 -244.431 -149.734 13.8926 -156.747 PRESSAVG: 3085800 736.668 6.76864 -66.5145 6.76864 390.507 62.3411 -68.9029 72.6464 -1083.49 GPRESSAVG: 3085800 740.632 7.27151 -62.0002 11.3415 396.744 62.5331 -71.0125 60.6268 -1087.97 ENERGY: 3085800 6393.6179 12237.9610 5003.9293 263.4269 -113297.4411 1135.0199 3.4716 0.0000 35051.5600 -53208.4545 307.1000 -88260.0145 -53032.8705 308.5926 -11396.8359 645.1107 455783.9284 14.5606 16.4696 SMD 3085900 -16.0687 -5.35735 -25.2786 0 0 -70.3154 PRESSURE: 3085900 -11593 54.1753 249.374 54.1753 -12444.3 233.679 239.38 254.15 -13508.6 GPRESSURE: 3085900 625.65 -8.33824 127.415 -74.819 -44.4157 87.7024 167.454 283.199 -1511.99 PRESSAVG: 3085900 686.541 -49.3512 59.4773 -49.3512 300.02 44.383 51.9567 59.6584 -1052.92 GPRESSAVG: 3085900 688.177 -50.2201 44.3405 -54.6607 305.514 38.927 56.513 54.0698 -1045.83 ENERGY: 3085900 6402.4399 12167.8098 5035.8193 281.6721 -113478.4657 1159.7061 4.1138 0.0000 35186.0825 -53240.8223 308.2786 -88426.9048 -53055.9155 308.5186 -12515.2771 -310.2528 455907.7349 -22.1180 -17.3780 SMD 3086000 -16.1126 -5.4926 -25.1183 0 0 -126.347 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3086000 -10972.6 85.8337 42.5931 85.8337 -11252.5 422.211 33.4172 447.535 -12821.7 GPRESSURE: 3086000 1507.65 121.769 21.9972 -28.1277 985.63 369.969 32.5583 185.634 -434.545 PRESSAVG: 3086000 648.279 75.0932 35.9394 75.0932 426.428 12.0399 26.6831 35.3208 -1058.28 GPRESSAVG: 3086000 645.489 68.8272 47.3607 74.6885 430.556 21.0828 14.8484 40.3084 -1058.7 TIMING: 3086000 CPU: 41910.1, 0.0229985/step Wall: 41910.1, 0.0229985/step, 26.6591 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3086000 6321.2120 12111.6187 4993.4300 268.5096 -113519.6820 1446.7080 5.4406 0.0000 34973.7914 -53398.9719 306.4186 -88372.7632 -53216.7342 307.6218 -11682.2549 686.2446 455376.1769 5.4763 5.7806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3086000 WRITING COORDINATES TO DCD FILE AT STEP 3086000 WRITING COORDINATES TO RESTART FILE AT STEP 3086000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3086000 FINISHED WRITING RESTART VELOCITIES SMD 3086100 -16.4603 -5.73614 -25.1328 0 0 -121.668 PRESSURE: 3086100 -12121.7 235.298 166.199 235.298 -12549.6 143.345 160.769 171.894 -14068.4 GPRESSURE: 3086100 92.4235 120.027 156.557 105.358 -371.582 100.718 -33.4673 -1.63257 -1578.94 PRESSAVG: 3086100 637.267 96.1344 19.679 96.1344 399.603 -30.0039 12.7603 -1.35419 -1042.74 GPRESSAVG: 3086100 631.924 101.827 28.4248 96.5847 390.727 -32.4555 9.2864 -0.262786 -1042.55 ENERGY: 3086100 6346.3774 12328.3279 4987.2121 253.7014 -113155.1738 975.4291 3.3321 0.0000 34906.9180 -53353.8758 305.8327 -88260.7937 -53162.0873 306.7879 -12913.2217 -619.3662 456735.2044 -1.9559 -6.6346 SMD 3086200 -16.6054 -5.67761 -24.7592 0 0 -251.777 PRESSURE: 3086200 -11564.1 115.101 608.728 115.101 -12197 223.009 612.008 245.042 -13873.8 GPRESSURE: 3086200 465.206 61.9975 345.236 34.0058 65.1197 214.744 429.172 295.302 -1509.74 PRESSAVG: 3086200 741.921 119.193 58.1912 119.193 427.11 113.045 55.9085 136.879 -1055.23 GPRESSAVG: 3086200 742.72 123.823 47.0456 117.787 423.151 112.068 70.4605 140.669 -1055.96 ENERGY: 3086200 6439.7000 12105.8955 4991.8795 234.1703 -113090.4142 921.9342 2.8811 0.0000 35051.9403 -53342.0132 307.1033 -88393.9535 -53162.1877 307.6506 -12544.9680 -326.4703 456003.6271 37.9330 36.6378 SMD 3086300 -16.5089 -5.37641 -25.118 0 0 -127.504 PRESSURE: 3086300 -11311.1 260.701 108.645 260.701 -11274.3 141.332 115.893 159.797 -13023.9 GPRESSURE: 3086300 893.772 160.999 8.25858 134.723 886.874 2.21296 37.6089 181.387 -879.255 PRESSAVG: 3086300 842.573 153.732 88.6134 153.732 295.251 58.2002 97.9863 77.7653 -1209.57 GPRESSAVG: 3086300 843.493 140.176 90.3688 153.274 295.264 48.4998 84.883 67.4088 -1209.21 ENERGY: 3086300 6442.4750 12241.1640 5021.4969 242.2190 -113480.7493 1162.0218 2.4440 0.0000 35162.1691 -53206.7596 308.0691 -88368.9286 -53018.2116 308.5452 -11869.7688 300.4636 455588.8355 -23.9168 -23.4831 SMD 3086400 -16.5435 -5.12917 -25.2953 0 0 -66.2329 PRESSURE: 3086400 -11712.9 323.379 34.177 323.379 -12110.6 127.437 32.8865 139.117 -13669.3 GPRESSURE: 3086400 490.935 53.4758 72.954 19.6148 47.2982 101.828 243.602 27.8776 -1393.11 PRESSAVG: 3086400 766.797 241.652 113.011 241.652 390.12 84.6476 114.673 97.079 -1051.36 GPRESSAVG: 3086400 772.614 245.063 113.144 235.443 391.055 100.551 114.109 106.29 -1057.11 ENERGY: 3086400 6379.4614 12124.3289 5054.9761 251.8908 -113504.2328 1178.6549 1.6770 0.0000 35358.8401 -53154.4036 309.7922 -88513.2436 -52963.7891 309.0734 -12497.5895 -284.9594 456219.7730 35.1851 35.5181 SMD 3086500 -17.0848 -5.20535 -25.3218 0 0 -57.3725 PRESSURE: 3086500 -11350.4 345.846 375.352 345.846 -11867.5 -86.7725 375.638 -64.9741 -12910.5 GPRESSURE: 3086500 569.31 27.3234 202.569 193.039 446.233 29.7517 342.08 139.051 -879.805 PRESSAVG: 3086500 794.736 138.49 111.472 138.49 324.638 38.5213 110.205 55.0877 -1137.4 GPRESSAVG: 3086500 790.179 138.009 103.374 143.294 322.532 26.9616 122.405 59.5093 -1125.89 ENERGY: 3086500 6282.4850 12310.7709 5003.9978 246.5413 -113058.3283 952.9846 4.0292 0.0000 35154.0231 -53103.4964 307.9977 -88257.5195 -52914.7590 308.8298 -12042.8010 45.2459 455915.7452 -6.0098 -4.3943 SMD 3086600 -17.0085 -5.08888 -25.0395 0 0 -155.806 PRESSURE: 3086600 -11017.4 225.358 -196.504 225.358 -11364.9 -38.884 -194.043 -23.1499 -13272.5 GPRESSURE: 3086600 1151.6 156.803 -59.6885 143.065 745.515 -131.807 -81.2657 85.0622 -970.276 PRESSAVG: 3086600 831.989 89.4962 99.6134 89.4962 308.055 0.762354 103.626 16.6211 -1104.72 GPRESSAVG: 3086600 822.95 95.4373 105.072 90.8655 318.161 13.9777 93.039 6.38162 -1111.14 ENERGY: 3086600 6257.6383 12268.5806 4954.8166 248.8521 -113433.2464 1250.9023 2.7891 0.0000 35264.5972 -53185.0703 308.9665 -88449.6675 -52997.1067 309.4486 -11884.9249 308.9448 455142.9924 11.7731 9.9893 SMD 3086700 -16.5591 -5.29374 -25.0894 0 0 -138.809 PRESSURE: 3086700 -11598.1 345.645 87.5089 345.645 -12660.8 306.094 84.3242 318.233 -13700.9 GPRESSURE: 3086700 683.724 178.207 -53.3496 230.925 -16.8915 185.01 244.496 242.619 -1360.32 PRESSAVG: 3086700 651.137 176.65 39.7451 176.65 433.899 6.10131 36.6657 21.1105 -1064.5 GPRESSAVG: 3086700 656.494 172.574 40.7538 189.194 429.387 0.730595 34.4142 25.1345 -1059.5 ENERGY: 3086700 6364.1720 12303.8901 4999.5892 234.2037 -113281.6380 970.6991 2.1262 0.0000 35215.5704 -53191.3874 308.5369 -88406.9578 -53002.0839 308.3866 -12653.2547 -231.1620 455851.4392 6.8468 8.7940 SMD 3086800 -16.14 -5.1706 -24.9748 0 0 -178.972 PRESSURE: 3086800 -11370.8 150.022 148.82 150.022 -11546.6 216.209 140.784 234.73 -12671.5 GPRESSURE: 3086800 1045.36 -4.55723 2.54651 -6.58841 886.945 189.376 180.248 50.3231 -480.717 PRESSAVG: 3086800 762.09 176.899 92.5647 176.899 335.486 65.398 87.5002 79.5344 -1101.51 GPRESSAVG: 3086800 761.495 180.253 94.1399 164.451 336.047 66.1856 96.2592 69.4747 -1103.64 ENERGY: 3086800 6333.0214 12365.2996 4958.1136 262.3913 -113619.7074 1425.3111 2.8756 0.0000 35122.3962 -53150.2986 307.7206 -88272.6949 -52961.8831 308.8888 -11862.9638 483.8625 454677.0738 -1.3109 -2.0323 SMD 3086900 -16.4984 -5.08114 -24.9868 0 0 -175.159 PRESSURE: 3086900 -11400.8 382.619 -147.446 382.619 -11905.9 220.927 -151.583 239.161 -13045.9 GPRESSURE: 3086900 1013.88 205.299 -257.794 45.4174 447.442 232.11 -83.2304 303.823 -859.551 PRESSAVG: 3086900 726.183 153.157 41.5775 153.157 293.84 -24.6934 34.0857 -5.09267 -1039.97 GPRESSAVG: 3086900 727.649 148.175 41.0693 155.08 290.516 -33.302 27.6836 12.549 -1049.76 ENERGY: 3086900 6333.1499 12214.0178 4962.4106 247.3520 -113364.5028 1340.0968 2.3030 0.0000 35177.7122 -53087.4604 308.2052 -88265.1726 -52898.8472 309.0709 -12117.5590 200.5915 455789.2643 -6.6479 -10.5322 SMD 3087000 -17.1734 -4.9755 -25.0896 0 0 -139.777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3087000 -11296.1 354.736 388.812 354.736 -11891.6 -94.9614 382.154 -77.3025 -13309.2 GPRESSURE: 3087000 867.577 231.608 100.443 43.8534 257.202 -28.1861 143.041 -170.468 -1079.65 PRESSAVG: 3087000 840.964 34.9503 81.6427 34.9503 343.526 25.8392 77.432 42.2188 -1166.17 GPRESSAVG: 3087000 831.535 32.8581 79.5719 36.4016 338.7 37.8234 82.5841 32.9579 -1161.63 TIMING: 3087000 CPU: 41933, 0.0229915/step Wall: 41933, 0.0229915/step, 26.6446 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3087000 6416.1368 12292.4962 4948.1243 239.6170 -113331.6337 1318.1365 2.6069 0.0000 35116.8372 -52997.6788 307.6719 -88114.5160 -52815.9058 308.9245 -12165.6409 15.0438 455173.4864 6.1075 2.8684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3087000 WRITING COORDINATES TO DCD FILE AT STEP 3087000 WRITING COORDINATES TO RESTART FILE AT STEP 3087000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3087000 FINISHED WRITING RESTART VELOCITIES SMD 3087100 -17.5262 -4.615 -25.3098 0 0 -63.6568 PRESSURE: 3087100 -11305 -191.557 -103.376 -191.557 -11707.9 -277.841 -102.987 -254.449 -13735.1 GPRESSURE: 3087100 760.287 -144.479 -205.999 27.3475 212.26 -173.39 -116.852 -316.475 -1559.18 PRESSAVG: 3087100 824.057 40.5385 69.0835 40.5385 325.559 -139.131 64.5005 -120.145 -1112.42 GPRESSAVG: 3087100 826.727 54.2674 77.9089 33.7983 325.385 -142.091 60.9903 -115.699 -1113.8 ENERGY: 3087100 6351.7269 12220.0529 4999.4677 254.2985 -112857.0721 935.2591 2.0153 0.0000 35085.7132 -53008.5386 307.3992 -88094.2518 -52817.5093 309.1242 -12249.3505 -195.5438 455430.4297 12.3995 12.7723 SMD 3087200 -17.5002 -4.72175 -25.5204 0 -0 9.16314 PRESSURE: 3087200 -11306.3 -94.1348 520.839 -94.1348 -11755.3 -58.6338 516.787 -40.0276 -13163.2 GPRESSURE: 3087200 553.567 175.087 376.625 -37.3488 285.865 -36.4693 246.184 10.1142 -1160.29 PRESSAVG: 3087200 851.504 18.8148 91.6075 18.8148 333.012 -62.6354 90.9895 -42.775 -1235.92 GPRESSAVG: 3087200 858.748 13.811 85.9589 24.4636 332.72 -59.1495 96.0886 -36.4778 -1231.94 ENERGY: 3087200 6384.5388 12264.0560 5008.6407 248.7885 -113540.3159 1275.9736 2.3459 0.0000 35273.9335 -53082.0390 309.0483 -88355.9724 -52891.1720 309.6406 -12074.9463 -106.9543 454041.5299 -17.1344 -13.4911 LDB: ============= START OF LOAD BALANCING ============== 41945.2 LDB: ============== END OF LOAD BALANCING =============== 41945.2 SMD 3087300 -17.2447 -4.39794 -25.6012 0 -0 36.8905 PRESSURE: 3087300 -10999.2 21.0135 88.4573 21.0135 -11126.3 141.248 84.4553 158.311 -13180.1 GPRESSURE: 3087300 1194.12 -25.8169 -17.6145 35.3563 808.822 308.265 -98.506 6.31792 -961.491 PRESSAVG: 3087300 826.064 59.9141 42.9342 59.9141 303.797 11.7806 42.1291 28.8792 -1110.98 GPRESSAVG: 3087300 821.38 58.6398 49.0814 57.0595 310.171 8.28796 44.0026 18.5403 -1118.96 ENERGY: 3087300 6386.4492 12138.4319 5002.8928 245.6330 -113260.6545 1091.9329 2.1901 0.0000 35264.9073 -53128.2173 308.9692 -88393.1247 -52946.7656 309.4750 -11768.5319 347.1503 454033.4356 6.2939 4.1953 LDB: ============= START OF LOAD BALANCING ============== 41947.6 LDB: TIME 41947.6 LOAD: AVG 1.50865 MAX 1.54869 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22816 LDB: TIME 41947.6 LOAD: AVG 1.50865 MAX 1.54869 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22816 LDB: ============== END OF LOAD BALANCING =============== 41947.6 SMD 3087400 -17.405 -4.35617 -25.6523 0 -0 54.3009 PRESSURE: 3087400 -11265.7 62.7083 429.37 62.7083 -11453.9 -404.082 429.488 -387.639 -13407 GPRESSURE: 3087400 943.267 -9.97097 310.693 14.4288 719.957 -123.185 325.481 -171.085 -827.346 PRESSAVG: 3087400 878.836 78.5023 145.542 78.5023 392.486 -56.744 140.801 -35.5969 -1287.93 GPRESSAVG: 3087400 876.633 73.5831 135.547 83.9928 396.205 -57.1529 141.674 -39.3754 -1283.95 ENERGY: 3087400 6357.8695 12289.5950 5006.2128 251.5710 -113421.5433 1197.3463 1.2186 0.0000 35192.8629 -53124.8673 308.3380 -88317.7301 -52941.3030 308.5676 -12042.1895 278.6262 454622.2947 -5.5377 -3.7034 SMD 3087500 -17.6173 -4.43042 -25.4262 0 0 -24.5916 PRESSURE: 3087500 -11536.4 -54.135 192.854 -54.135 -11836.3 -500.424 196.635 -489.317 -13968.8 GPRESSURE: 3087500 868.575 -13.6283 169.352 145.107 386.225 -251.43 23.2956 -348.154 -1442.55 PRESSAVG: 3087500 856.466 43.0841 104.501 43.0841 423.524 -137.595 110.397 -125.609 -1213.13 GPRESSAVG: 3087500 864.518 47.1735 102.154 44.6288 423.661 -137.3 105.518 -117.435 -1213.54 ENERGY: 3087500 6423.8343 12229.1912 4980.9685 250.5850 -113431.7799 1110.0472 1.3355 0.0000 35288.2899 -53147.5282 309.1740 -88435.8181 -52969.5599 308.3706 -12447.1839 -62.5835 455641.5864 22.2860 24.8794 SMD 3087600 -17.3884 -4.31097 -25.6766 0 -0 62.0488 PRESSURE: 3087600 -11390.6 14.7052 88.8546 14.7052 -12023.1 35.8079 87.5034 40.3557 -14094.5 GPRESSURE: 3087600 608.702 25.3447 35.5245 41.5271 -141.651 32.0462 -10.5481 -113.293 -1957.39 PRESSAVG: 3087600 928.035 39.6998 184.942 39.6998 445.785 -105.835 184.302 -100.882 -1393.39 GPRESSAVG: 3087600 920.2 42.174 192.182 37.2545 449.21 -105.79 188.906 -97.8462 -1391.66 ENERGY: 3087600 6406.3054 12241.9095 4984.7443 247.2152 -113452.0989 1204.0344 1.9238 0.0000 35114.8937 -53251.0725 307.6549 -88365.9662 -53066.5471 308.8561 -12502.7243 -496.7780 455810.9054 -6.5231 -7.4181 SMD 3087700 -17.2503 -4.32086 -25.5101 0 -0 3.85215 PRESSURE: 3087700 -10890.8 122.114 73.3186 122.114 -11388.2 -57.7015 75.181 -67.4127 -13446.8 GPRESSURE: 3087700 1092.5 -43.7493 -88.2046 -133.74 735.023 -115.343 17.9576 -50.0956 -1094.83 PRESSAVG: 3087700 967.073 63.9314 146.649 63.9314 360.792 -134.395 144.998 -134.395 -1347.92 GPRESSAVG: 3087700 965.44 57.8238 148.292 56.3623 363.538 -142.451 141.099 -141.565 -1345.11 ENERGY: 3087700 6293.0493 12176.3990 4971.6883 250.1006 -113260.4051 1241.8021 2.1111 0.0000 35022.8213 -53302.4334 306.8482 -88325.2547 -53116.0897 308.2088 -11908.6278 244.2286 456287.3834 -6.6838 -5.3759 SMD 3087800 -16.9571 -4.74876 -25.3237 0 0 -61.2591 PRESSURE: 3087800 -11525.4 201.761 55.9496 201.761 -12200 -73.7284 60.7007 -69.6787 -13226.7 GPRESSURE: 3087800 881.307 -158.473 -160.297 -138.054 316.441 5.89921 117.999 -40.408 -1054.43 PRESSAVG: 3087800 762.691 97.3178 209.201 97.3178 355.678 -21.3366 211.617 -25.8303 -1245.48 GPRESSAVG: 3087800 771.882 105.701 209.303 100.406 353.371 -12.0762 213.02 -22.3151 -1251.21 ENERGY: 3087800 6391.2196 12323.5418 4999.9740 251.4868 -113712.5722 1358.5662 2.0285 0.0000 35102.0016 -53283.7536 307.5419 -88385.7553 -53097.0904 307.9705 -12317.3864 47.7734 455801.8519 -42.3699 -41.9842 SMD 3087900 -16.9111 -4.74036 -25.2149 0 0 -99.4051 PRESSURE: 3087900 -11050.1 1.55216 23.171 1.55216 -11971.6 -31.6774 35.7581 -23.633 -13308.3 GPRESSURE: 3087900 1148.25 16.4452 101.644 -69.3969 517.8 -32.2953 -34.2449 -209.507 -824.854 PRESSAVG: 3087900 930.426 40.658 95.5522 40.658 425.102 43.8901 102.235 47.8246 -1223.38 GPRESSAVG: 3087900 921.395 33.4982 87.3603 40.8411 419.539 45.7686 97.3428 45.9627 -1218.18 ENERGY: 3087900 6322.1924 12167.9396 4949.8744 235.7280 -113576.3452 1430.3907 3.2941 0.0000 35175.2717 -53291.6542 308.1839 -88466.9259 -53109.5742 308.4390 -12109.9811 280.4000 455681.4384 44.0506 40.9166 SMD 3088000 -16.7481 -4.64115 -25.4294 0 0 -25.2248 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3088000 -11691.9 -108.588 -15.1198 -108.588 -11695.6 335.849 -2.3726 345.54 -13371.2 GPRESSURE: 3088000 545.825 -107.569 52.1787 -178.382 550.643 197.116 -22.3091 442.006 -1127.6 PRESSAVG: 3088000 729.109 -40.2893 162.061 -40.2893 441.102 -36.9818 175.976 -25.6924 -1178.95 GPRESSAVG: 3088000 739.339 -38.7864 160.341 -42.2908 442.104 -48.0989 175.835 -20.6435 -1183.57 TIMING: 3088000 CPU: 41956, 0.0229419/step Wall: 41956, 0.0229419/step, 26.5808 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3088000 6349.0964 12364.0396 4998.5646 262.2110 -113439.5685 1118.1275 3.9148 0.0000 35137.1522 -53206.4625 307.8499 -88343.6147 -53026.7068 308.1667 -12252.9114 -10.3785 455551.7395 -2.9111 -0.7084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3088000 WRITING COORDINATES TO DCD FILE AT STEP 3088000 WRITING COORDINATES TO RESTART FILE AT STEP 3088000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3088000 FINISHED WRITING RESTART VELOCITIES SMD 3088100 -16.7253 -5.06745 -24.6541 0 0 -294.908 PRESSURE: 3088100 -11451.1 198.37 86.4148 198.37 -11696.1 -39.0503 100.875 -33.5277 -13538.5 GPRESSURE: 3088100 705.421 147.546 150.183 -27.4716 615.368 68.1068 95.5848 -89.6808 -1058.26 PRESSAVG: 3088100 682.494 -26.0953 74.5897 -26.0953 431.306 35.325 87.358 40.8761 -1124.27 GPRESSAVG: 3088100 675.235 -17.5452 83.6266 -30.45 434.409 39.4564 91.8455 40.5868 -1123.9 ENERGY: 3088100 6391.1384 12173.4034 4975.9318 249.7018 -113537.2820 1172.6079 3.6370 0.0000 35390.4728 -53180.3890 310.0693 -88570.8618 -52993.3456 308.8890 -12228.5626 87.5087 454742.5374 -3.4885 -4.7502 SMD 3088200 -16.4181 -5.35861 -24.6527 0 0 -295.724 PRESSURE: 3088200 -11757.8 29.9516 71.5512 29.9516 -12112.2 398.029 83.866 396.185 -14126.1 GPRESSURE: 3088200 281.715 -146.285 31.5837 -15.6876 347.595 175.385 -33.1737 374.332 -1807.5 PRESSAVG: 3088200 756.586 21.7934 128.202 21.7934 417.426 101.511 143.886 104.186 -1198.6 GPRESSAVG: 3088200 762.467 18.7553 124.701 32.7257 408.554 101.907 137.322 96.9124 -1195.9 ENERGY: 3088200 6432.7242 12126.0719 4995.4184 242.3842 -113289.4134 970.1968 1.3863 0.0000 35349.9431 -53171.2886 309.7142 -88521.2317 -52981.8431 309.4424 -12665.3317 -392.7299 455434.3683 -8.1957 -8.2943 SMD 3088300 -16.245 -4.8058 -24.9849 0 0 -180.694 PRESSURE: 3088300 -10958.4 -59.9988 603.384 -59.9988 -11986.1 -241.985 610.218 -252.4 -12975.8 GPRESSURE: 3088300 997.003 100.623 467.401 39.0908 561.206 -149.887 224.876 -132.443 -903.889 PRESSAVG: 3088300 966.03 77.2411 163.547 77.2411 337.434 85.915 171.547 80.9274 -1279.37 GPRESSAVG: 3088300 961.279 73.6225 161.213 72.0258 342.761 83.2224 176.591 83.3141 -1277.66 ENERGY: 3088300 6410.0918 12299.5579 5009.4970 249.0053 -113506.3805 1291.5003 1.0057 0.0000 35119.1692 -53126.5533 307.6923 -88245.7225 -52940.3912 309.1269 -11973.4286 218.1069 455278.7500 8.0301 8.7928 SMD 3088400 -16.6456 -4.51568 -25.1089 0 0 -137.955 PRESSURE: 3088400 -11399.4 -370.179 584.785 -370.179 -11605.5 -281.052 591.933 -288.064 -13773.7 GPRESSURE: 3088400 704.721 52.9842 509.826 69.492 288.704 -189.64 464.506 -221.472 -1533.37 PRESSAVG: 3088400 883.234 -18.1538 149.979 -18.1538 355.805 -157.687 155.757 -168.103 -1250.89 GPRESSAVG: 3088400 889.871 -7.87433 161.7 -21.426 344.33 -147.617 159.393 -167.362 -1254.77 ENERGY: 3088400 6362.7458 12242.8274 4965.2843 266.5644 -113221.3303 1177.4260 0.5322 0.0000 35037.0269 -53168.9233 306.9726 -88205.9502 -52982.5893 308.8845 -12259.5262 -179.9818 456167.5098 -3.9503 -6.8559 SMD 3088500 -17.1696 -4.34996 -24.8405 0 0 -231.545 PRESSURE: 3088500 -11104.7 53.5569 330.563 53.5569 -11245.3 -478.62 342.216 -479.06 -14265 GPRESSURE: 3088500 1014.43 113.032 427.293 302.582 675.63 -221.963 176.992 -401.224 -1533.34 PRESSAVG: 3088500 721.166 28.2271 81.9219 28.2271 498.2 -90.6565 92.6173 -95.0547 -1264.58 GPRESSAVG: 3088500 723.078 35.108 75.4058 28.527 509.976 -93.873 90.7354 -98.806 -1258.02 ENERGY: 3088500 6306.4955 12226.3397 5008.8610 251.6264 -113812.2659 1463.1829 0.4914 0.0000 35384.2737 -53170.9953 310.0150 -88555.2690 -52985.8885 308.4979 -12205.0240 52.2397 455344.7666 -15.0725 -8.3206 SMD 3088600 -17.3756 -4.41294 -25.3141 0 0 -67.3598 PRESSURE: 3088600 -11300.8 -204.563 -64.9337 -204.563 -11891.5 -68.0492 -58.3803 -69.8181 -14072.6 GPRESSURE: 3088600 472.133 -149.995 140.542 -58.5289 274.148 50.9448 54.7104 131.098 -1591.31 PRESSAVG: 3088600 858.676 -75.1247 203.149 -75.1247 502.443 -68.2641 209.678 -69.3214 -1274.59 GPRESSAVG: 3088600 856.838 -92.7245 209.581 -69.8063 498.491 -67.3158 197.068 -67.6386 -1273.75 ENERGY: 3088600 6380.7260 12160.1890 5024.1672 241.0487 -113105.1936 971.2452 0.2324 0.0000 35018.5112 -53309.0739 306.8104 -88327.5851 -53129.5608 308.8849 -12421.6302 -281.6745 456159.7197 28.8417 27.1916 SMD 3088700 -17.283 -4.51416 -25.686 0 -0 61.4994 PRESSURE: 3088700 -11295.2 -552.651 -36.3103 -552.651 -11701.1 261.124 -37.3092 265.276 -13684.1 GPRESSURE: 3088700 752.372 -316.26 149.073 -424.924 489.482 276.175 161.711 321.389 -1282.22 PRESSAVG: 3088700 756.537 -31.2081 219.19 -31.2081 403.161 -19.7072 222.943 -18.1114 -1172.79 GPRESSAVG: 3088700 757.89 -35.7034 206.13 -46.1999 407.769 -12.6733 220.936 -20.4373 -1179.46 ENERGY: 3088700 6420.3163 12125.9378 4993.0987 240.3986 -113669.3998 1213.4994 1.2670 0.0000 35278.7658 -53396.1163 309.0906 -88674.8821 -53211.4699 308.0177 -12226.7928 -13.4554 454332.5889 -4.3624 -4.5997 SMD 3088800 -17.1817 -4.65171 -25.4357 0 0 -25.7984 PRESSURE: 3088800 -11463.5 -136.209 68.1273 -136.209 -11568 258.585 74.996 269.393 -13718.2 GPRESSURE: 3088800 845.122 -95.8026 50.432 -53.2035 630.347 107.928 22.4114 231.655 -1305.24 PRESSAVG: 3088800 776.824 -76.6477 18.7433 -76.6477 345.197 -21.1612 21.1079 -13.699 -1131.56 GPRESSAVG: 3088800 783.878 -68.6009 27.9758 -69.9757 349.682 -33.1711 17.6013 -15.649 -1128.22 ENERGY: 3088800 6412.0294 12234.8261 5000.4100 266.8602 -113572.9213 1165.3070 1.8944 0.0000 35070.4622 -53421.1320 307.2656 -88491.5942 -53239.6917 308.0407 -12249.9105 56.7424 453549.7731 -3.1801 1.7798 SMD 3088900 -17.0169 -4.43619 -25.3183 0 0 -66.9309 PRESSURE: 3088900 -11615.8 109.68 125.341 109.68 -12081 -75.417 132.433 -68.6539 -13565.4 GPRESSURE: 3088900 921.332 63.2806 5.48384 88.1553 293.469 -5.89409 143.304 51.4594 -1192.96 PRESSAVG: 3088900 802.293 -57.5001 114.145 -57.5001 379.927 84.6046 122.585 88.7985 -1151.99 GPRESSAVG: 3088900 796.327 -54.277 115.786 -62.8787 380.692 84.6669 125.99 91.4405 -1153.31 ENERGY: 3088900 6360.0800 12286.0254 5027.7401 250.4881 -113682.9157 1206.0223 1.9933 0.0000 35232.1970 -53318.3695 308.6826 -88550.5666 -53132.7090 308.8863 -12420.7135 7.2798 453952.5376 10.0773 7.9022 SMD 3089000 -16.7452 -4.84229 -25.4575 0 0 -18.9375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3089000 -11373.1 98.307 -301.277 98.307 -11852.4 -105.443 -293.351 -108.417 -13225.4 GPRESSURE: 3089000 1099.65 -36.9229 -320.98 110.857 725.226 22.8922 -204.751 -37.4031 -709.601 PRESSAVG: 3089000 702.682 108.734 14.8014 108.734 290.81 53.5886 22.0992 55.961 -1074.7 GPRESSAVG: 3089000 705.292 96.0375 10.0189 112.688 285.936 62.964 22.3822 49.502 -1076.77 TIMING: 3089000 CPU: 41979, 0.0230147/step Wall: 41979, 0.0230147/step, 26.6587 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3089000 6309.7208 12209.1176 4974.0926 248.3184 -113419.1912 1229.2030 1.9913 0.0000 35103.3839 -53343.3636 307.5540 -88446.7475 -53159.9443 308.5332 -12150.2991 371.7594 454817.7975 -27.0697 -28.5143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3089000 WRITING COORDINATES TO DCD FILE AT STEP 3089000 WRITING COORDINATES TO RESTART FILE AT STEP 3089000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3089000 FINISHED WRITING RESTART VELOCITIES SMD 3089100 -15.838 -5.07389 -25.7101 0 -0 68.4698 PRESSURE: 3089100 -11659.4 -119.56 -67.079 -119.56 -12359.7 12.0688 -57.1875 4.18032 -12965.7 GPRESSURE: 3089100 685.66 -214.348 -155.766 -18.9759 415.981 22.3571 -52.8151 -70.2802 -791.916 PRESSAVG: 3089100 793.476 59.158 70.4939 59.158 281.451 -31.4694 81.1159 -32.5262 -1072.13 GPRESSAVG: 3089100 782.782 59.3187 59.5618 62.1492 285.996 -34.0079 93.8219 -23.3882 -1076.33 ENERGY: 3089100 6414.8011 12120.9632 4996.5602 256.9531 -113714.8685 1311.1787 1.6399 0.0000 35264.4977 -53348.2747 308.9656 -88612.7724 -53157.7594 308.3408 -12328.2445 103.2417 455465.8102 0.9312 -2.5182 SMD 3089200 -16.176 -4.77447 -25.7879 0 -0 95.1531 PRESSURE: 3089200 -10859.6 -57.712 383.68 -57.712 -12113.5 -14.5141 388.875 -17.862 -13224.7 GPRESSURE: 3089200 878.92 -49.7531 182.241 33.3427 281.342 131.419 335.383 94.8806 -1242.12 PRESSAVG: 3089200 779.282 23.337 5.90754 23.337 370.227 -17.1706 13.6674 -23.0112 -1163.35 GPRESSAVG: 3089200 778.269 27.8968 12.4375 22.9892 366.157 -17.8963 13.0264 -23.3987 -1161.04 ENERGY: 3089200 6321.1914 12135.4017 5003.3095 255.8646 -113417.8224 1136.6591 1.3305 0.0000 35191.9685 -53372.0971 308.3301 -88564.0656 -53185.7139 308.2155 -12065.9515 -27.2855 455671.9766 -4.6127 -5.5374 SMD 3089300 -16.9138 -5.25096 -25.0472 0 0 -162.522 PRESSURE: 3089300 -10538.2 476.259 262.272 476.259 -11615 -316.672 264.836 -320.783 -12815.8 GPRESSURE: 3089300 1034.78 341.622 130.385 315.73 578.323 -301.376 170.748 -308.578 -763.011 PRESSAVG: 3089300 804.924 -32.4041 85.3458 -32.4041 351.576 76.1049 88.6122 71.2329 -1117.32 GPRESSAVG: 3089300 805.535 -24.2763 92.0479 -29.1364 351.975 68.7403 79.7051 75.3855 -1116.38 ENERGY: 3089300 6347.9641 12147.4760 5010.7794 234.9127 -113613.4462 1352.8932 1.8929 0.0000 35164.4986 -53353.0293 308.0895 -88517.5279 -53164.3222 308.1665 -11656.3406 283.3655 455052.8892 13.0608 13.7112 SMD 3089400 -16.6543 -5.05828 -25.5763 0 -0 20.9428 PRESSURE: 3089400 -11653.8 -116.593 226.158 -116.593 -12317 -63.4371 227.926 -74.3293 -13461.8 GPRESSURE: 3089400 528.946 -52.6266 238.157 -59.3388 -39.1051 5.65544 220.271 0.180873 -1358.15 PRESSAVG: 3089400 749.639 -94.8984 168.941 -94.8984 379.24 9.24222 169.715 1.39894 -1193.33 GPRESSAVG: 3089400 751.333 -95.9533 162.042 -93.8373 378.589 19.0122 180.623 -3.26702 -1191.33 ENERGY: 3089400 6397.9274 12185.2292 5015.5179 247.3590 -113354.6072 1085.2549 1.9054 0.0000 35121.0388 -53300.3746 307.7087 -88421.4134 -53112.9680 308.0898 -12477.5455 -289.4376 455019.7672 -21.4850 -20.4681 SMD 3089500 -16.6612 -4.95593 -25.5721 0 -0 19.1567 PRESSURE: 3089500 -11166.7 -14.8223 282.422 -14.8223 -11619.2 206.542 288.847 209.821 -13181.2 GPRESSURE: 3089500 931.966 18.0791 254.22 6.69848 930.488 91.4384 274.392 320.79 -980.495 PRESSAVG: 3089500 703.565 76.7968 185.859 76.7968 377.862 58.6122 191.699 60.1295 -1026.33 GPRESSAVG: 3089500 702.423 69.2292 193.479 76.2491 377.395 58.2838 183.84 57.6105 -1022.13 ENERGY: 3089500 6377.9449 12242.0773 5005.8199 244.3335 -113517.5172 1201.9320 0.7850 0.0000 35115.8900 -53328.7346 307.6636 -88444.6246 -53148.8384 309.1854 -11989.0535 293.9865 454600.3074 18.3662 19.2306 SMD 3089600 -16.6821 -4.85414 -25.7181 0 -0 69.4974 PRESSURE: 3089600 -11292.4 -350.787 183.676 -350.787 -12365.7 112.561 185.783 111.518 -13399.3 GPRESSURE: 3089600 720.651 -249.123 27.0727 -32.2278 427.018 -165.236 38.3999 -11.184 -1103.19 PRESSAVG: 3089600 705.15 -96.4494 182.476 -96.4494 440.496 135.011 186.263 137.026 -1128.85 GPRESSAVG: 3089600 711.548 -93.1764 182.57 -99.1882 431.636 129.232 186.256 135.807 -1128.71 ENERGY: 3089600 6375.8212 12119.7865 4999.9052 254.0543 -113503.6993 1187.6681 0.7799 0.0000 35272.1296 -53293.5546 309.0325 -88565.6842 -53106.9053 309.1416 -12352.4922 14.8274 455166.0680 5.5989 4.8258 SMD 3089700 -16.666 -4.65915 -25.2563 0 0 -91.2743 PRESSURE: 3089700 -11188.8 -437.135 129.363 -437.135 -12147.1 321.746 134.948 316.925 -13488.1 GPRESSURE: 3089700 774.042 -170.111 -73.7822 -3.67521 129.626 -12.0495 85.4126 137.276 -1372.02 PRESSAVG: 3089700 715.219 -28.545 147.51 -28.545 305.732 75.3161 151.607 71.117 -1052.66 GPRESSAVG: 3089700 713.707 -32.1201 150.136 -29.3042 307.02 76.9797 156.286 82.2171 -1058.7 ENERGY: 3089700 6393.3402 12226.5858 5038.9796 248.3218 -113647.2607 1171.2493 0.3873 0.0000 35298.6184 -53269.7783 309.2645 -88568.3967 -53083.1962 309.3546 -12274.6410 -156.1177 455003.2988 -10.5699 -12.6586 SMD 3089800 -16.7663 -4.7441 -25.1017 0 0 -145.312 PRESSURE: 3089800 -11281.2 -158.332 4.34133 -158.332 -11458.4 451.795 12.2503 455.374 -13007.1 GPRESSURE: 3089800 1055.36 59.5294 159.028 -93.1908 603.951 173.337 160.529 298.084 -986.754 PRESSAVG: 3089800 822.73 -36.9976 185.543 -36.9976 419.233 25.456 192.96 23.4794 -1221.01 GPRESSAVG: 3089800 819.193 -34.1266 177.805 -28.7455 417.062 24.3169 198.382 15.7395 -1216.75 ENERGY: 3089800 6454.1066 12241.4820 5032.9451 250.4783 -113865.7221 1414.7939 0.9184 0.0000 35288.8054 -53182.1924 309.1786 -88470.9978 -52996.2989 309.7415 -11915.5715 224.1858 453644.5535 6.9835 6.5001 SMD 3089900 -16.4307 -4.49223 -25.251 0 0 -93.7948 PRESSURE: 3089900 -11227 -135.493 -114.048 -135.493 -11819.5 -236.996 -101.194 -223.537 -13549.4 GPRESSURE: 3089900 587.084 -140.456 97.1185 -147.752 20.4718 -255.63 78.161 -113.214 -1543.44 PRESSAVG: 3089900 861.409 -0.116029 166.88 -0.116029 280.528 6.48547 177.413 17.1914 -1196.52 GPRESSAVG: 3089900 862.091 -3.67221 167.863 -16.5401 290.581 8.73172 171.305 20.4827 -1200.48 ENERGY: 3089900 6487.1316 12264.5065 5003.8646 249.3129 -113483.4250 1161.0158 2.0970 0.0000 35193.5793 -53121.9173 308.3443 -88315.4966 -52939.5705 309.7126 -12198.6277 -311.9608 454583.5130 -18.1959 -15.9357 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3090000 -15.919 -4.78325 -25.301 0 0 -76.7734 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3090000 -11570.5 -45.0609 425.274 -45.0609 -11748.7 215.318 430.896 216.683 -13161.1 GPRESSURE: 3090000 374.254 28.4795 406.061 100.942 284.877 114.484 418.285 -46.4984 -1272.99 PRESSAVG: 3090000 735.589 -45.4886 197.741 -45.4886 393.088 -13.5792 207.291 -2.4534 -1084.26 GPRESSAVG: 3090000 742.995 -49.2617 190.155 -36.6307 393.243 -10.9924 214.93 -7.45912 -1081.28 TIMING: 3090000 CPU: 42001.9, 0.0229084/step Wall: 42001.9, 0.0229084/step, 26.5292 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090000 6431.2525 12189.7542 4967.9751 244.6179 -113230.0258 1074.1664 1.3617 0.0000 35207.9100 -53112.9881 308.4698 -88320.8981 -52930.4449 308.8295 -12160.0859 -204.6192 455608.2410 14.8045 18.3203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3090000 WRITING COORDINATES TO DCD FILE AT STEP 3090000 WRITING COORDINATES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART VELOCITIES SMD 3090100 -15.7101 -4.85018 -25.2663 0 0 -89.1787 PRESSURE: 3090100 -11810.3 150.365 188.637 150.365 -12528.9 96.4574 196.633 103.437 -13424.5 GPRESSURE: 3090100 353.041 -111.106 279.565 47.844 47.4972 55.2756 95.8888 90.3008 -1425.31 PRESSAVG: 3090100 725.068 15.799 193.81 15.799 288.981 29.255 200.845 34.174 -1021.13 GPRESSAVG: 3090100 727.521 23.9311 197.118 8.97076 299.845 27.4943 184.448 41.8259 -1025.54 ENERGY: 3090100 6406.5940 12249.1997 4993.8185 240.4743 -113221.0773 923.8895 2.1301 0.0000 35350.4179 -53054.5533 309.7184 -88404.9713 -52865.3593 309.1191 -12587.8987 -341.5900 455483.5676 -2.3591 0.6076 SMD 3090200 -16.2563 -4.62744 -25.4937 0 0 -10.5261 PRESSURE: 3090200 -11810.1 101.079 201.51 101.079 -11778.3 -31.9848 204.735 -26.6814 -13103.7 GPRESSURE: 3090200 618.083 44.968 148.676 160.379 954.82 -27.2933 195.686 -0.268213 -541.015 PRESSAVG: 3090200 780.013 36.9265 72.5059 36.9265 290.35 78.5732 77.854 83.2653 -1081.51 GPRESSAVG: 3090200 770.36 35.5761 67.0076 53.7326 292.298 83.9442 89.9801 77.1114 -1079.17 ENERGY: 3090200 6415.6181 12148.4729 4931.0986 243.8003 -113552.7073 1373.4547 1.3198 0.0000 35386.9806 -53051.9622 310.0387 -88438.9428 -52866.0915 309.5836 -12230.7059 343.9625 454677.1339 -3.7154 -5.5030 SMD 3090300 -16.5045 -4.9603 -25.5741 0 -0 17.0547 PRESSURE: 3090300 -11831.6 -31.6172 166.181 -31.6172 -12341.4 -22.5226 168.624 -18.6062 -13583.9 GPRESSURE: 3090300 281.403 64.1816 101.95 140.713 204.252 -108.622 188.23 73.4499 -984.177 PRESSAVG: 3090300 799.798 27.6401 88.4652 27.6401 326.961 -18.243 91.524 -13.3442 -1112.26 GPRESSAVG: 3090300 800.371 22.6765 96.3594 29.4754 315.686 -20.1657 88.0499 -7.81323 -1111.07 ENERGY: 3090300 6448.2645 12141.1515 5032.9820 226.1185 -113185.3826 1104.1509 1.1824 0.0000 35209.0192 -53022.5135 308.4795 -88231.5327 -52832.7539 309.7428 -12585.6208 -166.1740 456453.2617 4.8332 1.6634 SMD 3090400 -16.5858 -5.21352 -25.3415 0 0 -64.0839 PRESSURE: 3090400 -11330.5 -213.502 -142.633 -213.502 -11710.6 97.5109 -146.875 105.118 -12952.7 GPRESSURE: 3090400 747.572 60.8251 -246.845 -13.4629 427.059 17.1469 -101.067 45.814 -808.313 PRESSAVG: 3090400 773.854 8.47376 100.013 8.47376 434.056 172.229 100.073 181.771 -1096.79 GPRESSAVG: 3090400 773.348 13.168 90.4141 -4.26226 423.389 171.509 100.363 173.92 -1103.25 ENERGY: 3090400 6304.7093 12224.7091 4996.9571 241.2092 -113219.2167 1076.2551 2.3666 0.0000 35330.2423 -53042.7682 309.5416 -88373.0104 -52859.4971 308.8657 -11997.9574 122.1061 455003.0473 37.0408 31.1617 SMD 3090500 -16.2523 -5.14634 -25.407 0 0 -41.6815 PRESSURE: 3090500 -11094.2 -47.9331 87.0389 -47.9331 -11468.1 33.6915 89.6538 40.2246 -13120.3 GPRESSURE: 3090500 1212.6 90.0596 -103.02 30.7086 553.727 52.7437 -169.25 -59.1813 -968.478 PRESSAVG: 3090500 713.871 -38.6318 91.9368 -38.6318 391.986 137.456 90.8834 145.216 -1095.26 GPRESSAVG: 3090500 715.824 -33.909 94.4827 -40.0182 394.503 129.827 98.6721 142.491 -1091.65 ENERGY: 3090500 6293.3616 12269.0166 5043.2668 242.1307 -113486.5172 1192.2622 2.8522 0.0000 35338.3513 -53105.2758 309.6127 -88443.6271 -52917.2283 310.0040 -11894.1942 265.9514 454344.9900 3.5337 6.2255 SMD 3090600 -16.1857 -4.80581 -25.3624 0 0 -57.5285 PRESSURE: 3090600 -10822.5 109.809 58.594 109.809 -11422.5 554.77 63.2674 557.825 -13674.3 GPRESSURE: 3090600 1004.73 274.67 -27.3491 286.123 631.727 418.478 -72.9793 455.739 -1288.26 PRESSAVG: 3090600 740.827 76.093 43.2052 76.093 314.984 158.659 47.8514 161.534 -1093.37 GPRESSAVG: 3090600 734.996 66.1233 48.9485 78.6942 319.636 166.427 34.9889 166.389 -1095.82 ENERGY: 3090600 6332.6462 12191.7411 4984.3709 241.1496 -113399.6106 1179.0777 2.5346 0.0000 35331.3388 -53136.7517 309.5512 -88468.0905 -52947.7404 309.1996 -11973.1146 116.0647 454968.7713 -12.5191 -13.7284 SMD 3090700 -16.5841 -5.12266 -25.5714 0 -0 14.734 PRESSURE: 3090700 -11009.5 -53.4164 -523.623 -53.4164 -11582 257.113 -519.337 249.782 -12706.5 GPRESSURE: 3090700 895.17 160.582 -228.755 196.778 342.321 313.286 -407.978 109.084 -511.574 PRESSAVG: 3090700 679.873 59.5721 24.0322 59.5721 414.846 311.531 28.2691 308.971 -1085.15 GPRESSAVG: 3090700 688.264 61.2717 27.8958 70.0457 413.754 302.406 40.7299 311.965 -1076.9 ENERGY: 3090700 6437.5282 12217.6837 4949.2714 230.2813 -113466.9813 1216.9638 2.1317 0.0000 35296.5639 -53116.5574 309.2465 -88413.1212 -52930.5716 309.3959 -11765.9989 241.9725 455115.6488 3.1910 8.3741 SMD 3090800 -16.7583 -4.70365 -25.2465 0 0 -98.4873 PRESSURE: 3090800 -11525.2 -283.708 45.4125 -283.708 -11918.9 419.049 52.0947 411.445 -13538.6 GPRESSURE: 3090800 453.491 15.7269 230.094 -169.059 161.172 235.698 206.18 287.738 -1382.81 PRESSAVG: 3090800 723.045 5.59797 78.2222 5.59797 259.136 213.405 81.5802 208.538 -995.433 GPRESSAVG: 3090800 729.985 4.06109 78.3504 -1.32022 262.253 223.255 89.0425 201.74 -1002.87 ENERGY: 3090800 6370.3279 12268.7607 4996.1403 256.9023 -113424.7996 995.5102 1.8750 0.0000 35372.2886 -53162.9946 309.9100 -88535.2832 -52971.3064 309.2529 -12327.5455 -256.0492 455471.1039 -4.4174 -3.5441 SMD 3090900 -16.3535 -4.3309 -25.0968 0 0 -150.849 PRESSURE: 3090900 -11395.5 113.71 -187.526 113.71 -12457.7 109.071 -184.149 99.9922 -13667.5 GPRESSURE: 3090900 812.485 104.196 -1.9557 103.33 240.911 278.361 -168.007 233.352 -1337.46 PRESSAVG: 3090900 529.166 37.9356 81.4128 37.9356 469.937 152.938 87.1098 145.106 -999.762 GPRESSAVG: 3090900 520.227 33.356 79.5353 30.307 471.071 150.907 79.1621 142.248 -992.569 ENERGY: 3090900 6522.8151 12298.4425 5016.6010 255.9601 -113547.8476 1186.0645 1.2389 0.0000 35085.4688 -53181.2568 307.3971 -88266.7256 -53005.5782 309.3696 -12506.9147 -94.6894 454775.8944 -0.2195 -0.4241 SMD 3091000 -15.9922 -4.56843 -25.3484 0 0 -63.7743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3091000 -11703.6 -26.7846 -117.125 -26.7846 -12268.6 338.173 -113.878 344.54 -13377.2 GPRESSURE: 3091000 609.369 -109.744 -121.814 56.7188 338.822 265.519 -182.392 108.868 -1064.23 PRESSAVG: 3091000 691.704 -61.8059 114.153 -61.8059 426.207 81.673 116.914 76.854 -1067.15 GPRESSAVG: 3091000 690.757 -57.5438 113.633 -57.9889 423.778 79.2444 113.551 83.2505 -1067.23 TIMING: 3091000 CPU: 42024.9, 0.0230424/step Wall: 42024.9, 0.0230424/step, 26.678 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3091000 6421.6575 12170.9316 4976.1527 237.5824 -113535.8029 1282.1475 0.9980 0.0000 35179.5895 -53266.7436 308.2217 -88446.3331 -53084.4059 309.4104 -12449.8029 -38.6807 455430.4980 16.9195 15.7682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3091000 WRITING COORDINATES TO DCD FILE AT STEP 3091000 WRITING COORDINATES TO RESTART FILE AT STEP 3091000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3091000 FINISHED WRITING RESTART VELOCITIES SMD 3091100 -16.3689 -4.67293 -25.0234 0 0 -177.034 PRESSURE: 3091100 -11568.2 279.481 26.6207 279.481 -11882.9 383.169 28.7628 380.911 -13429.9 GPRESSURE: 3091100 513.894 248.381 204.551 70.054 249.237 272.85 94.0629 253.153 -1295.86 PRESSAVG: 3091100 663.103 -69.6891 116.84 -69.6891 358.417 176.171 119.687 176.425 -1046.39 GPRESSAVG: 3091100 662.759 -68.3675 114.707 -52.4401 360.971 165.727 112.229 170.743 -1053.49 ENERGY: 3091100 6393.3115 12263.9284 4931.0838 257.3367 -113451.7948 1183.2480 1.2910 0.0000 35109.6597 -53311.9358 307.6090 -88421.5955 -53122.4109 308.5801 -12293.6644 -177.5757 455547.8662 -8.2903 -9.9207 SMD 3091200 -16.7081 -4.53497 -25.1362 0 0 -138.2 PRESSURE: 3091200 -11377.9 -64.5376 -34.1475 -64.5376 -12191.1 390.534 -39.4999 383.299 -12940.6 GPRESSURE: 3091200 824.412 -229.559 243.719 -116.334 423.917 189.983 79.8706 321.354 -726.017 PRESSAVG: 3091200 652.776 15.321 116.244 15.321 387.631 243.487 114.705 242.593 -1090.61 GPRESSAVG: 3091200 651.426 11.747 123.648 -2.23271 384.459 256.102 125.406 237.329 -1086.59 ENERGY: 3091200 6339.4079 12215.8477 5013.5806 244.6941 -113655.9138 1310.4211 1.9603 0.0000 35207.4668 -53322.5354 308.4659 -88530.0022 -53131.7895 307.8181 -12169.8712 174.1042 456351.0388 -16.7349 -16.9034 LDB: ============= START OF LOAD BALANCING ============== 42037.2 LDB: ============== END OF LOAD BALANCING =============== 42037.2 SMD 3091300 -16.2674 -4.55726 -25.0872 0 0 -155.558 PRESSURE: 3091300 -11674.4 -136.46 304.388 -136.46 -12337.5 125.98 301.549 126.096 -13669.1 GPRESSURE: 3091300 307.492 -104.538 251.479 -44.6311 115.197 76.0928 211.767 155.761 -1520.93 PRESSAVG: 3091300 620.027 -146.855 166.399 -146.855 446.157 88.216 165.123 85.7893 -985.571 GPRESSAVG: 3091300 621.665 -128.379 151.37 -149.464 445.473 82.1286 163.516 98.7539 -987.163 ENERGY: 3091300 6440.1369 12229.8438 5004.1451 242.8653 -113487.2420 1119.2884 1.0794 0.0000 35211.3852 -53238.4979 308.5003 -88449.8831 -53049.2458 308.1117 -12560.3159 -366.0803 456020.9511 26.8711 26.6584 LDB: ============= START OF LOAD BALANCING ============== 42039.4 LDB: TIME 42039.4 LOAD: AVG 1.5131 MAX 1.54451 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23403 LDB: TIME 42039.5 LOAD: AVG 1.5131 MAX 1.54451 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23403 LDB: ============== END OF LOAD BALANCING =============== 42039.5 SMD 3091400 -16.1519 -4.51808 -25.2303 0 0 -106.211 PRESSURE: 3091400 -11815.6 -381.92 280.068 -381.92 -10906.5 213.065 285.683 220.564 -12997.4 GPRESSURE: 3091400 845.552 -226.112 134.194 -389.897 1050.93 134.186 194.879 287.393 -885.662 PRESSAVG: 3091400 593.303 -111.357 168.626 -111.357 525.162 21.0563 170.918 25.344 -1140.21 GPRESSAVG: 3091400 593.45 -128.141 181.583 -93.4642 525.514 24.4563 159.835 21.1637 -1140.88 ENERGY: 3091400 6446.7745 12267.3431 5000.5608 252.3413 -113790.1584 1361.1742 1.7162 0.0000 35231.8555 -53228.3928 308.6796 -88460.2483 -53046.2282 309.2336 -11906.5195 336.9410 454068.3456 -7.2482 -7.3056 SMD 3091500 -16.5219 -4.56821 -25.285 0 0 -87.5447 PRESSURE: 3091500 -12403.1 -161.268 -64.3952 -161.268 -11548.9 163.766 -66.1033 172.369 -13581.6 GPRESSURE: 3091500 257.007 56.055 100.992 -61.8844 562.626 333.757 -24.0625 199.126 -1348.49 PRESSAVG: 3091500 491.504 -78.8754 1.22723 -78.8754 637.123 212.839 2.62496 217.838 -1147.03 GPRESSAVG: 3091500 496.428 -71.4328 2.54416 -84.3956 628.436 210.194 13.1743 211.052 -1141.79 ENERGY: 3091500 6499.2838 12287.2949 4990.3873 253.3711 -113614.0769 1251.6723 1.4608 0.0000 35097.0937 -53233.5130 307.4989 -88330.6067 -53042.1494 309.0190 -12511.1715 -176.2863 455610.6961 -6.1347 -5.6411 SMD 3091600 -16.8608 -4.73294 -24.8487 0 0 -239.47 PRESSURE: 3091600 -12250.7 135.773 72.6434 135.773 -11501.5 71.0367 81.4189 78.4042 -13548.2 GPRESSURE: 3091600 449.879 -174.969 51.5364 97.5054 352.979 46.5947 19.0983 50.6465 -1255.11 PRESSAVG: 3091600 523.124 -86.4886 75.6291 -86.4886 632.399 69.3642 79.7643 78.9627 -1146.22 GPRESSAVG: 3091600 521.304 -97.5333 73.5378 -90.1552 628.845 76.8834 79.8205 92.478 -1146.49 ENERGY: 3091600 6455.0586 12170.8643 4996.2420 248.9304 -113410.5967 1016.5412 0.7289 0.0000 35218.9623 -53303.2690 308.5666 -88522.2313 -53115.1906 309.2536 -12433.4872 -150.7501 456278.7559 3.1015 1.2198 SMD 3091700 -16.6382 -5.03398 -24.9641 0 0 -199.719 PRESSURE: 3091700 -11794 22.5986 285.21 22.5986 -11230.7 204.017 293.006 209.554 -13073.1 GPRESSURE: 3091700 551.315 73.6492 57.7234 -55.4156 578.877 -57.8052 -74.5077 12.5852 -1056.83 PRESSAVG: 3091700 539.526 77.3283 74.0757 77.3283 477.608 49.6082 82.4421 57.5881 -992.462 GPRESSAVG: 3091700 534.065 76.4057 61.626 79.446 484.942 43.1086 84.3847 54.2566 -995.164 ENERGY: 3091700 6417.2596 12242.9856 4953.5099 252.4654 -113562.6703 1239.2544 0.6887 0.0000 35249.1724 -53207.3343 308.8313 -88456.5067 -53026.5652 309.0401 -12032.5816 24.4528 455404.1612 8.2240 7.9475 SMD 3091800 -16.4059 -4.63021 -25.1558 0 0 -133.453 PRESSURE: 3091800 -10842.6 -77.0906 -16.0058 -77.0906 -11084.1 30.7624 -11.4046 26.7498 -12838.3 GPRESSURE: 3091800 1423.34 -129.994 32.1442 -151.6 1010.12 140.728 11.5577 -53.7658 -482.033 PRESSAVG: 3091800 523.967 -1.48371 184.063 -1.48371 522.957 4.99804 190.352 3.12471 -1126.38 GPRESSAVG: 3091800 520.271 16.1971 188.72 -1.70778 534.637 4.38536 187.853 4.83202 -1128.62 ENERGY: 3091800 6292.9923 12040.1293 4952.0901 243.5102 -113478.7471 1265.7026 0.9536 0.0000 35413.6604 -53269.7088 310.2725 -88683.3692 -53078.5708 308.9513 -11588.3181 650.4772 455174.3251 -26.4842 -24.5696 SMD 3091900 -16.0916 -4.63563 -25.3628 0 0 -61.9148 PRESSURE: 3091900 -12014.9 -233.269 331.034 -233.269 -11873.8 93.6685 339.511 76.8533 -13799.6 GPRESSURE: 3091900 130.603 -52.9038 273.702 87.1263 7.38743 35.1054 355.839 231.646 -1690.01 PRESSAVG: 3091900 535.7 -145.606 112.308 -145.606 453 92.2388 119.452 81.7658 -1035.72 GPRESSAVG: 3091900 539.984 -151.169 112.713 -156.476 450.904 94.9962 121.937 81.31 -1035.07 ENERGY: 3091900 6513.0145 12233.5935 5016.2010 266.0697 -113667.1946 1233.2489 1.0780 0.0000 35172.6804 -53231.3086 308.1612 -88403.9890 -53050.9606 308.3133 -12562.7755 -517.3407 454881.2998 -15.6732 -14.7276 SMD 3092000 -16.1762 -4.64601 -24.9605 0 0 -202.003 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3092000 -11407.6 -267.422 -59.2822 -267.422 -11827.5 39.1824 -46.1847 38.2395 -13245.8 GPRESSURE: 3092000 707.761 -58.835 111.741 -198.413 387.686 113.058 145.203 -139.624 -1291.58 PRESSAVG: 3092000 607.864 -69.616 66.1265 -69.616 504.64 68.1541 75.0512 60.9831 -1106.17 GPRESSAVG: 3092000 605.339 -72.718 66.8738 -64.34 502.628 68.7713 73.4704 57.3978 -1102.22 TIMING: 3092000 CPU: 42048, 0.0230859/step Wall: 42048, 0.0230859/step, 26.7219 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3092000 6335.9157 12217.3096 4971.7858 237.3612 -113626.0901 1257.9495 0.6430 0.0000 35338.8718 -53266.2535 309.6172 -88605.1253 -53078.2517 309.3628 -12160.3156 -65.3791 455396.5878 2.1101 1.9164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3092000 WRITING COORDINATES TO DCD FILE AT STEP 3092000 WRITING COORDINATES TO RESTART FILE AT STEP 3092000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3092000 FINISHED WRITING RESTART VELOCITIES SMD 3092100 -16.7301 -4.59475 -25.5362 0 0 -2.34847 PRESSURE: 3092100 -10598.3 162.961 267.479 162.961 -11930.2 -65.2519 271.294 -58.9417 -13385.5 GPRESSURE: 3092100 1260.91 32.7719 214.7 38.4775 618.737 -38.8101 222.993 -88.9816 -1067.52 PRESSAVG: 3092100 768.784 -155.619 109.988 -155.619 426.088 36.4908 121.514 41.7389 -1222.74 GPRESSAVG: 3092100 771.891 -159.458 117.961 -148.926 431.966 33.7658 124.688 43.4685 -1222.48 ENERGY: 3092100 6373.0483 12220.2105 5020.9019 252.6809 -113632.4816 1333.1112 0.5102 0.0000 35262.1262 -53169.8924 308.9448 -88432.0186 -52982.7156 309.1718 -11971.3236 270.7085 455764.4365 -9.2889 -6.2092 SMD 3092200 -17.084 -4.02738 -25.3736 0 0 -59.1939 PRESSURE: 3092200 -11314.4 -55.3193 402.59 -55.3193 -11593 372.035 409.522 367.295 -12852.6 GPRESSURE: 3092200 772.834 -141.57 107.056 -207.912 560.372 284.563 168.312 277.748 -938.342 PRESSAVG: 3092200 706.928 -73.9898 102.704 -73.9898 409.869 129.241 107.014 129.297 -1223.76 GPRESSAVG: 3092200 703.181 -76.3228 102.091 -79.5848 406.364 121.267 91.645 122.403 -1216.67 ENERGY: 3092200 6428.2284 12226.0162 5043.4559 238.1974 -113616.2504 1322.9697 1.1388 0.0000 35267.8355 -53088.4086 308.9948 -88356.2440 -52905.9454 309.6398 -11919.9706 131.6212 455808.9976 -35.6552 -35.7078 SMD 3092300 -17.2716 -4.37248 -24.8105 0 0 -255.165 PRESSURE: 3092300 -11510.1 -167.011 64.3943 -167.011 -12031.1 290.575 81.6258 290.111 -13459.4 GPRESSURE: 3092300 613.759 57.0054 -24.0358 -40.3099 414.533 244.962 35.3138 228.65 -1419.05 PRESSAVG: 3092300 695.104 -60.482 -21.4047 -60.482 452.621 115.292 -9.2154 110.191 -1128.04 GPRESSAVG: 3092300 696.711 -57.8493 -29.1889 -63.456 461.591 123.172 0.534928 116.222 -1132.72 ENERGY: 3092300 6306.2507 12303.9112 4985.6070 229.1187 -113608.5867 1369.0518 2.1309 0.0000 35268.8406 -53143.6757 309.0036 -88412.5163 -52950.5804 309.8161 -12333.5298 -130.2527 456590.5746 6.5615 8.5270 SMD 3092400 -16.6098 -4.16418 -25.039 0 0 -176.115 PRESSURE: 3092400 -11528.8 199.929 31.8238 199.929 -11854.7 635.649 38.0417 637.948 -13519.9 GPRESSURE: 3092400 826.282 227.151 -63.6419 420.015 703.19 384.707 291.158 217.348 -1106.84 PRESSAVG: 3092400 763.34 -34.4035 30.7753 -34.4035 468.642 99.9863 44.0148 103.197 -1213.88 GPRESSAVG: 3092400 776.262 -32.9476 33.9035 -29.5758 456.805 106.458 49.0414 98.4151 -1206.95 ENERGY: 3092400 6416.2012 12248.5269 4973.5871 276.6433 -113793.3659 1503.7168 1.4208 0.0000 35292.2126 -53081.0572 309.2084 -88373.2698 -52892.4650 310.0602 -12301.1380 140.8764 455187.9501 6.0346 8.7065 SMD 3092500 -16.4523 -4.52289 -25.2833 0 0 -91.6172 PRESSURE: 3092500 -11491.5 66.181 77.5499 66.181 -12072.4 138.812 82.0014 138.131 -13301.2 GPRESSURE: 3092500 719.735 66.9807 152.587 -57.425 563.532 95.211 86.7589 58.2917 -1109.54 PRESSAVG: 3092500 705.448 -39.3601 -42.2444 -39.3601 561.376 3.17826 -37.0155 4.02005 -1159.63 GPRESSAVG: 3092500 699.248 -38.276 -32.5204 -44.0039 553.171 7.41515 -41.267 4.88942 -1158.02 ENERGY: 3092500 6416.4591 12217.5970 5035.2944 238.6341 -113386.7339 1306.0774 0.9432 0.0000 35168.8286 -53002.9001 308.1274 -88171.7287 -52825.0464 310.1730 -12288.3732 57.9093 456194.4623 35.7321 31.4664 SMD 3092600 -17.134 -4.5322 -24.873 0 0 -234.497 PRESSURE: 3092600 -11418.7 -173.835 -86.7956 -173.835 -11977 6.34231 -79.7914 10.7838 -13717.9 GPRESSURE: 3092600 871.349 -94.7922 -63.3313 -41.6285 583.758 34.341 95.419 139.572 -1315.42 PRESSAVG: 3092600 814.644 -68.3894 74.8898 -68.3894 434.942 26.0818 82.67 27.5268 -1232.27 GPRESSAVG: 3092600 809.63 -73.3304 61.0517 -59.6087 442.875 19.1707 76.6038 29.623 -1248.3 ENERGY: 3092600 6339.1889 12284.3225 4930.3796 250.5217 -113571.3528 1412.6452 0.7785 0.0000 35375.5058 -52978.0105 309.9382 -88353.5163 -52794.8059 309.6201 -12371.1877 46.5638 455597.4659 5.7715 1.4001 SMD 3092700 -16.712 -3.96471 -25.4463 0 0 -35.6907 PRESSURE: 3092700 -11182.8 9.36704 268.717 9.36704 -11258.7 -259.499 266.656 -254.272 -12912.5 GPRESSURE: 3092700 1184.81 -94.4295 411.155 -68.3485 820.099 -127.413 172.957 -100.44 -490.083 PRESSAVG: 3092700 820.24 -30.7583 1.93694 -30.7583 428.363 -38.1236 0.309735 -36.9636 -1222.88 GPRESSAVG: 3092700 818.261 -16.9437 7.6785 -35.184 421.533 -36.858 7.1062 -35.8415 -1210.5 ENERGY: 3092700 6265.5486 12342.0211 4950.2528 239.6864 -113590.8397 1386.6879 0.7291 0.0000 35434.2113 -52971.7024 310.4525 -88405.9137 -52783.4579 309.8890 -11784.6437 504.9411 454152.0772 8.5753 9.7651 SMD 3092800 -16.6655 -4.01603 -25.6181 0 -0 23.6528 PRESSURE: 3092800 -11664.1 -370.353 274.279 -370.353 -11207.7 -345.793 274.888 -340.364 -13511.3 GPRESSURE: 3092800 560.52 -195.591 186.913 -300.044 827.543 -84.2973 -6.02272 -255.579 -1529.28 PRESSAVG: 3092800 650.325 -30.0759 36.3196 -30.0759 576.117 -38.2524 38.6605 -31.9029 -1329.33 GPRESSAVG: 3092800 660.024 -45.3912 36.1532 -16.7157 573.177 -38.644 37.2936 -39.8782 -1335.66 ENERGY: 3092800 6335.4912 12390.9363 4953.7216 244.7875 -113072.7473 1025.4177 1.7981 0.0000 35208.6621 -52911.9327 308.4764 -88120.5948 -52727.8452 309.5400 -12127.7187 -47.0725 455168.9719 -34.2965 -34.1536 SMD 3092900 -16.7104 -4.39959 -25.0167 0 0 -185.616 PRESSURE: 3092900 -11614.2 -41.0762 29.7376 -41.0762 -11469 -138.503 35.3605 -141.998 -13722 GPRESSURE: 3092900 700.172 -49.4717 123.649 -98.7354 758.051 75.5115 19.3049 -189.587 -1433.77 PRESSAVG: 3092900 685.194 -44.2403 -43.5897 -44.2403 551.953 -65.5524 -40.5376 -62.4434 -1207.23 GPRESSAVG: 3092900 682.478 -44.1336 -44.8329 -64.0238 556.98 -73.7854 -35.302 -53.686 -1211.25 ENERGY: 3092900 6466.0498 12201.9278 4880.0181 249.7670 -113275.4634 1200.0226 1.6263 0.0000 35226.8904 -53049.1615 308.6361 -88276.0518 -52865.1668 309.1058 -12268.4172 8.1517 455098.2649 9.9711 9.4011 SMD 3093000 -16.3721 -4.61861 -25.2925 0 0 -90.1565 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3093000 -10970.4 -16.3466 -55.8183 -16.3466 -11582 393.577 -56.9573 390.757 -13703.3 GPRESSURE: 3093000 1081.66 -58.0162 17.169 -4.66216 559.787 97.0393 -14.7394 265.597 -1313.05 PRESSAVG: 3093000 835.718 -44.0705 101.313 -44.0705 449.677 47.2646 103.705 44.6418 -1279.36 GPRESSAVG: 3093000 827.144 -50.43 101.926 -42.7157 448.069 59.7012 106.836 41.3791 -1270.71 TIMING: 3093000 CPU: 42071.1, 0.0230399/step Wall: 42071.1, 0.0230399/step, 26.6622 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3093000 6349.4877 12228.0607 4956.4460 273.0401 -113621.2891 1339.1837 1.9169 0.0000 35566.1310 -52907.0229 311.6083 -88473.1539 -52721.3818 309.9327 -12085.2397 109.4655 454918.2740 2.0109 1.5028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3093000 WRITING COORDINATES TO DCD FILE AT STEP 3093000 WRITING COORDINATES TO RESTART FILE AT STEP 3093000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3093000 FINISHED WRITING RESTART VELOCITIES SMD 3093100 -16.4267 -4.77769 -25.2469 0 0 -106.347 PRESSURE: 3093100 -10764.6 -66.3441 78.4438 -66.3441 -10967.3 339.965 77.0682 342.426 -13056.9 GPRESSURE: 3093100 1100.3 -89.9067 89.191 -86.3408 918.496 132.318 23.3559 225.697 -966.187 PRESSAVG: 3093100 754.007 -87.2101 264.481 -87.2101 477.387 44.5935 262.057 44.8641 -1227.9 GPRESSAVG: 3093100 756.994 -77.6754 258.545 -89.8842 470.085 42.047 263.5 38.604 -1230.51 ENERGY: 3093100 6416.8633 12291.0238 4965.6467 246.3775 -113452.8727 1273.2178 1.5236 0.0000 35363.6167 -52894.6034 309.8340 -88258.2201 -52711.8373 309.7419 -11596.2687 350.8709 455893.7787 1.1662 -1.1426 SMD 3093200 -16.0818 -4.70985 -25.0736 0 0 -166.872 PRESSURE: 3093200 -11466.2 35.9813 -61.4038 35.9813 -11610.9 170.496 -59.2865 170.568 -13604.9 GPRESSURE: 3093200 769.377 -142.067 -70.9351 19.3021 397.389 10.1908 93.7498 32.1306 -1513.88 PRESSAVG: 3093200 805.279 -0.503367 157.782 -0.503367 445.662 27.4088 159.019 33.4271 -1302.26 GPRESSAVG: 3093200 803.656 5.1351 162.93 3.25208 463.96 28.0898 148.409 34.678 -1307.52 ENERGY: 3093200 6345.5264 12246.8166 5010.3682 260.2714 -113427.4967 1225.7131 1.5546 0.0000 35406.8008 -52930.4455 310.2124 -88337.2463 -52740.0792 310.3744 -12227.3435 -115.7054 455546.0574 -17.1074 -13.3008 SMD 3093300 -16.2325 -4.52685 -25.6357 0 -0 28.0499 PRESSURE: 3093300 -11314.8 -63.7426 419.063 -63.7426 -11490.6 31.1248 431.506 31.5027 -13591.1 GPRESSURE: 3093300 624.662 -241.868 147.912 -159.585 419.728 -59.7523 266.336 -39.5508 -1482.37 PRESSAVG: 3093300 785.433 -81.6631 12.9447 -81.6631 432.296 -33.7274 21.7338 -32.5907 -1175.78 GPRESSAVG: 3093300 794.616 -89.1204 12.4103 -77.4555 424.789 -29.6767 26.4844 -29.9714 -1169.81 ENERGY: 3093300 6265.3093 12272.1144 4995.6533 241.9210 -113290.3717 1200.1483 2.3390 0.0000 35303.3979 -53009.4885 309.3064 -88312.8863 -52816.8599 309.8526 -12132.1830 -145.9935 456143.0748 13.9831 16.5325 SMD 3093400 -16.1731 -4.16901 -24.9148 0 0 -222.761 PRESSURE: 3093400 -11590.3 -419.773 252.215 -419.773 -12122.2 -320.037 267.402 -326.757 -13775.3 GPRESSURE: 3093400 461.554 -258.442 151.721 -280.081 150.382 -282.365 233.529 -239.344 -1544.86 PRESSAVG: 3093400 795.453 -89.0287 101.644 -89.0287 497.607 -148.519 114.952 -154.205 -1230.71 GPRESSAVG: 3093400 791.472 -86.4374 104.914 -88.0057 517.028 -152.194 123.925 -144.647 -1230.65 ENERGY: 3093400 6363.8472 12318.2017 4948.7978 248.5900 -113340.2994 1104.3625 2.4054 0.0000 35288.8093 -53065.2855 309.1786 -88354.0948 -52879.5078 309.1099 -12495.9536 -310.9735 456046.9128 20.7849 25.9518 SMD 3093500 -16.6042 -4.13829 -24.6603 0 0 -311.506 PRESSURE: 3093500 -11840.4 -263.918 287.186 -263.918 -12272 -326.846 301.061 -336.844 -13335.1 GPRESSURE: 3093500 582.441 -55.445 53.4324 -133.92 254.661 -451.641 248.447 -265.608 -1153.14 PRESSAVG: 3093500 711.448 -73.6839 118.02 -73.6839 432.7 -66.038 134.209 -71.1306 -1126.4 GPRESSAVG: 3093500 718.548 -52.0645 120.518 -75.7439 417.21 -69.02 119.094 -67.8467 -1128.06 ENERGY: 3093500 6428.9789 12319.0532 4947.1458 252.5742 -113284.5044 1090.2062 1.6720 0.0000 35250.0070 -52994.8670 308.8386 -88244.8740 -52816.0463 309.7713 -12482.4926 -105.3458 455902.6982 5.9157 2.5658 SMD 3093600 -16.2661 -4.53046 -25.3226 0 0 -81.7625 PRESSURE: 3093600 -11431.2 -4.28648 401.838 -4.28648 -11996.3 -59.5903 417.724 -67.1149 -13177.8 GPRESSURE: 3093600 930.554 1.99863 319.28 -11.1513 618.941 -8.85344 364.487 -84.7382 -1008.38 PRESSAVG: 3093600 765.459 -8.68059 68.8229 -8.68059 486.247 -10.9835 84.4658 -22.367 -1173.82 GPRESSAVG: 3093600 764.023 -30.0039 66.0081 -4.85209 477.918 -12.2864 92.1164 -22.0765 -1171.37 ENERGY: 3093600 6371.1557 12194.9464 4927.9422 245.2501 -113484.1131 1332.3020 3.0666 0.0000 35382.8189 -53026.6313 310.0023 -88409.4502 -52841.5747 310.0722 -12201.7500 180.3705 455961.5751 25.9617 23.5218 SMD 3093700 -16.5701 -4.21824 -24.912 0 0 -224.764 PRESSURE: 3093700 -11466.4 -128.989 355.986 -128.989 -12248.7 23.4041 375.526 17.3741 -12909.1 GPRESSURE: 3093700 1056.25 -45.4868 205.985 -74.0348 564.765 33.6979 287.522 129.848 -788.647 PRESSAVG: 3093700 785.129 -65.1125 44.2619 -65.1125 303.467 175.794 62.2959 171.703 -1137.82 GPRESSAVG: 3093700 780.013 -66.3768 36.2753 -60.7362 312.257 171.665 62.5377 166.104 -1144.89 ENERGY: 3093700 6273.4990 12270.8319 4959.7308 241.1804 -113668.7718 1432.2935 3.4758 0.0000 35418.3670 -53069.3933 310.3137 -88487.7603 -52882.8340 310.0952 -12208.0746 277.4554 455155.5195 -16.4076 -17.5389 SMD 3093800 -16.4047 -4.66164 -25.021 0 0 -187.233 PRESSURE: 3093800 -11721.7 -208.553 626.697 -208.553 -12765.6 -32.5037 640.546 -42.8123 -13460.2 GPRESSURE: 3093800 314.418 -67.5005 482.374 -124.411 -95.3154 -61.2842 417.698 9.50234 -1632.38 PRESSAVG: 3093800 750.249 -88.3626 134.619 -88.3626 343.864 1.09812 150.436 -8.17971 -1084.91 GPRESSAVG: 3093800 744.911 -86.1813 134.276 -98.7586 339.003 11.3696 152.721 -15.8978 -1084.47 ENERGY: 3093800 6412.7124 12239.4988 4917.6796 245.7410 -113035.2003 863.5689 3.2821 0.0000 35303.3121 -53049.4053 309.3057 -88352.7174 -52866.5388 309.1268 -12649.1470 -471.0923 456892.7926 3.0680 -0.1841 SMD 3093900 -16.7789 -4.38659 -25.1788 0 0 -132.763 PRESSURE: 3093900 -11265.1 -48.3621 265.326 -48.3621 -11923.7 23.9291 281.069 18.0222 -13172.6 GPRESSURE: 3093900 808.429 85.8646 88.7014 2.59162 299.672 -236.775 -138.875 -89.5161 -1256.17 PRESSAVG: 3093900 763.545 -7.09887 137.829 -7.09887 226.734 -6.8235 152.796 -16.0131 -994.203 GPRESSAVG: 3093900 762.343 -13.2354 138.136 0.848231 223.691 -14.1728 145.474 -4.22858 -988.794 ENERGY: 3093900 6375.0925 12146.1202 5017.1314 247.2557 -113390.5650 1300.2100 2.0154 0.0000 35360.7249 -52942.0150 309.8087 -88302.7399 -52759.8365 309.5086 -12120.4895 -49.3568 455690.6240 -1.3081 -0.9197 SMD 3094000 -16.74 -4.27338 -25.1694 0 0 -136.382 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3094000 -10783.1 -180.463 432.976 -180.463 -11673.1 -292.891 446.083 -290.176 -12320.7 GPRESSURE: 3094000 1421.13 -96.0499 259.465 -174.169 429.345 -220.69 236.38 -310.668 -598.101 PRESSAVG: 3094000 763.927 -63.3035 107.537 -63.3035 212.23 -12.7616 123.324 -10.5492 -1033.64 GPRESSAVG: 3094000 775.489 -55.7028 121.699 -66.7718 213.798 -10.6926 127.226 -12.6142 -1036.03 TIMING: 3094000 CPU: 42094.1, 0.0229767/step Wall: 42094.1, 0.0229767/step, 26.5828 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3094000 6326.1054 12315.2971 5006.8257 249.4981 -113203.4380 1332.3553 1.1285 0.0000 34985.2838 -52986.9442 306.5193 -87972.2280 -52800.6568 309.0876 -11592.3233 417.4564 455952.0633 -19.1614 -15.5795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3094000 WRITING COORDINATES TO DCD FILE AT STEP 3094000 WRITING COORDINATES TO RESTART FILE AT STEP 3094000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3094000 FINISHED WRITING RESTART VELOCITIES SMD 3094100 -16.936 -3.86749 -25.4148 0 0 -51.4911 PRESSURE: 3094100 -11294.7 83.7018 369.591 83.7018 -12468.1 78.5909 379.789 83.8736 -13486.2 GPRESSURE: 3094100 478.936 79.9673 325.69 36.1281 -308.793 -22.7826 328.592 -2.51899 -1436.83 PRESSAVG: 3094100 807.253 -81.6612 92.8234 -81.6612 165.975 42.4159 103.219 46.3947 -959.419 GPRESSAVG: 3094100 807.674 -77.1073 85.0658 -82.4023 170.493 47.54 114.919 39.9814 -957.167 ENERGY: 3094100 6398.9091 12361.6391 5014.2057 246.1514 -113050.9702 879.6820 1.9976 0.0000 35212.8580 -52935.5274 308.5132 -88148.3854 -52753.1422 309.7837 -12416.3062 -422.2281 456002.1808 4.6030 6.9999 SMD 3094200 -16.5623 -3.70302 -25.8031 0 -0 83.0741 PRESSURE: 3094200 -10900.8 20.6441 -18.8537 20.6441 -11734.6 17.328 -5.52304 4.35931 -13425.5 GPRESSURE: 3094200 1016.56 40.3855 32.7033 -38.3432 495.072 36.1697 -31.2359 113.697 -1132.3 PRESSAVG: 3094200 800.759 7.71813 19.3111 7.71813 317.98 8.12374 32.7283 1.91633 -1116.1 GPRESSAVG: 3094200 798.77 12.799 23.7953 1.37172 323.333 5.73532 13.6916 -4.09683 -1116.56 ENERGY: 3094200 6428.4322 12315.9918 4948.6857 245.9689 -113296.6776 1163.6104 4.8944 0.0000 35129.0185 -53060.0756 307.7786 -88189.0941 -52880.4862 309.5033 -12020.2818 126.4425 453278.5994 0.8784 1.8469 SMD 3094300 -16.5155 -3.66045 -25.4902 0 0 -25.9984 PRESSURE: 3094300 -11280.7 -319.469 61.6026 -319.469 -11851.2 136.2 76.1252 133.522 -13527.2 GPRESSURE: 3094300 917.2 -243.507 185.81 -156.228 671.946 83.631 148.589 116.127 -1204.26 PRESSAVG: 3094300 769.97 -48.9991 52.317 -48.9991 381.913 66.0493 65.014 58.1004 -1159.85 GPRESSAVG: 3094300 769.856 -56.7907 51.4057 -48.6395 374.651 59.0054 69.1809 71.9926 -1161.48 ENERGY: 3094300 6429.3627 12352.7152 5004.0144 240.9267 -113293.6786 1110.1553 5.2637 0.0000 35118.7253 -53032.5152 307.6884 -88151.2405 -52843.5378 309.4951 -12219.6789 128.2951 454355.1465 -2.6568 -5.6564 SMD 3094400 -16.5982 -3.94335 -25.3416 0 0 -77.9504 PRESSURE: 3094400 -11667.3 -339.71 -291.252 -339.71 -12297.8 71.7299 -274.722 66.5403 -13934.9 GPRESSURE: 3094400 564.6 25.4783 -195.51 -190.619 138.12 204.847 -30.8907 -32.3681 -1576.25 PRESSAVG: 3094400 860.081 -1.11444 49.1837 -1.11444 408.042 46.5853 66.8529 40.7883 -1226.42 GPRESSAVG: 3094400 857.118 8.07398 50.1123 -4.68055 408.024 54.5742 64.882 28.2527 -1216.19 ENERGY: 3094400 6533.2804 12191.5619 5023.0086 259.1334 -113249.2744 1114.1752 2.5545 0.0000 35000.4833 -53125.0771 306.6525 -88125.5604 -52939.4989 308.7934 -12633.3432 -291.1770 454809.2372 13.9015 16.3174 SMD 3094500 -16.6393 -3.94146 -25.2888 0 0 -96.6388 PRESSURE: 3094500 -11089.9 -34.0552 -52.4877 -34.0552 -11567.8 121.194 -32.3875 114.23 -13171.8 GPRESSURE: 3094500 1399.98 -44.1607 -159.159 -68.675 710.659 91.2811 41.7639 39.6055 -1123.64 PRESSAVG: 3094500 928.502 -168.988 -13.6963 -168.988 353.274 20.2765 3.85142 13.5621 -1187.53 GPRESSAVG: 3094500 934.965 -171.564 -14.5924 -160.533 358.587 12.3457 10.1126 19.9669 -1198.68 ENERGY: 3094500 6371.5649 12337.7145 5016.7704 252.8025 -113592.4050 1274.7128 3.2873 0.0000 35201.4801 -53134.0725 308.4135 -88335.5527 -52944.5558 308.7349 -11943.1721 328.9990 455201.6906 31.4140 31.6235 SMD 3094600 -16.7201 -3.73591 -25.3409 0 0 -78.896 PRESSURE: 3094600 -10996.4 2.67668 342.649 2.67668 -12284.1 -255.588 361.147 -248.546 -13343.6 GPRESSURE: 3094600 1146.86 -81.257 194.244 -40.6062 387.329 -254.619 172.972 -281.006 -1027.23 PRESSAVG: 3094600 826.016 -111.489 -2.79797 -111.489 312.002 -119.905 17.0457 -118.778 -1136.69 GPRESSAVG: 3094600 816.602 -115.818 -0.523389 -103.425 308.45 -113.97 10.3723 -108.695 -1138.21 ENERGY: 3094600 6470.2630 12246.0785 4984.1662 244.0088 -113698.4353 1419.3515 2.1697 0.0000 35146.9431 -53185.4544 307.9357 -88332.3975 -53002.4463 308.8757 -12208.0651 168.9855 455439.7502 0.4432 -4.3867 SMD 3094700 -17.0365 -4.39583 -25.6861 0 -0 40.6755 PRESSURE: 3094700 -10725.1 -63.397 -103.229 -63.397 -11635.8 -229.64 -87.1161 -210.637 -13197.4 GPRESSURE: 3094700 1231.76 -34.1334 51.9628 -111.189 834.573 -67.8583 -3.41324 -63.8328 -1016.12 PRESSAVG: 3094700 830.751 -73.1397 82.3435 -73.1397 269.613 -82.7958 101.545 -65.0208 -1138.67 GPRESSAVG: 3094700 835.577 -73.0726 70.3149 -76.3321 271.455 -79.6434 110.679 -65.0827 -1142.04 ENERGY: 3094700 6299.7234 12326.7340 4977.5374 260.8741 -113323.9588 1289.3811 2.7202 0.0000 34980.6315 -53186.3572 306.4785 -88166.9887 -53005.1931 308.8073 -11852.7566 350.0721 455659.4734 -12.7698 -11.6704 SMD 3094800 -16.4845 -4.15643 -25.2229 0 0 -120.58 PRESSURE: 3094800 -11139.9 -248.595 485.328 -248.595 -11941.8 -183.996 495.02 -170.814 -13089.6 GPRESSURE: 3094800 662.459 -81.2582 465.156 -60.6809 89.7762 21.473 459.944 -10.6495 -1098.25 PRESSAVG: 3094800 703.872 -34.8367 120.749 -34.8367 230.31 -3.16763 135.103 10.4387 -890.656 GPRESSAVG: 3094800 703.139 -46.6602 137.576 -27.8169 221.616 -8.40677 130.426 -0.206941 -885.327 ENERGY: 3094800 6420.9539 12301.6555 5028.5371 253.8781 -113101.1982 989.2217 1.6890 0.0000 34939.6931 -53165.5698 306.1199 -88105.2630 -52980.4037 307.9710 -12057.1073 -115.3393 455765.7275 14.5088 13.1425 SMD 3094900 -15.935 -4.29224 -25.6596 0 -0 30.7878 PRESSURE: 3094900 -11348.2 -165.594 77.221 -165.594 -12408.2 -420.756 81.9967 -410.081 -13049.8 GPRESSURE: 3094900 683.644 -133.947 4.45241 12.3788 172.143 -153.146 106.856 -148.615 -1077.58 PRESSAVG: 3094900 782.384 -145.408 128.704 -145.408 169.03 -92.3031 134.98 -81.8037 -880.471 GPRESSAVG: 3094900 785.755 -138.847 114.823 -152.978 184.631 -96.0733 132.412 -80.0174 -881.067 ENERGY: 3094900 6421.2014 12276.7810 4973.2384 242.1792 -113304.3359 998.6952 2.0326 0.0000 35257.3070 -53132.9011 308.9026 -88390.2081 -52947.1808 309.0392 -12268.7340 -73.9317 454815.1046 23.6473 29.7728 SMD 3095000 -15.936 -4.25252 -24.6594 0 0 -317.029 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3095000 -11400 -186.09 345.737 -186.09 -12195.6 -126.364 354.83 -120.45 -12508.8 GPRESSURE: 3095000 748.534 -39.8892 270.497 23.7524 263.572 89.9337 320.026 -73.3074 -729.47 PRESSAVG: 3095000 743.756 -11.5882 183.182 -11.5882 286.304 -103.299 190.094 -92.6426 -1064.62 GPRESSAVG: 3095000 738.78 -0.740078 183.57 -10.0775 291.385 -96.1879 187.112 -98.6192 -1066 TIMING: 3095000 CPU: 42117.2, 0.023112/step Wall: 42117.2, 0.023112/step, 26.7329 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3095000 6391.4642 12161.4237 5041.8271 239.9512 -113458.2251 1161.6927 0.9047 0.0000 35310.1375 -53150.8241 309.3655 -88460.9616 -52967.2354 308.8641 -12034.7943 94.2117 455295.8033 -11.5215 -11.9452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3095000 WRITING COORDINATES TO DCD FILE AT STEP 3095000 WRITING COORDINATES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART VELOCITIES SMD 3095100 -16.073 -4.7319 -25.0191 0 0 -192.408 PRESSURE: 3095100 -11469.5 -605.279 539.296 -605.279 -11960.3 3.91634 548.124 -3.49232 -12824.2 GPRESSURE: 3095100 719.382 -193.119 220.566 -153.204 322.253 64.0401 354.966 165.089 -734.519 PRESSAVG: 3095100 654.897 -197.397 83.0504 -197.397 327.013 -108.04 93.6531 -111.458 -925.078 GPRESSAVG: 3095100 657.485 -190.807 89.3713 -208.952 315.063 -110.052 101.4 -112.342 -923.273 ENERGY: 3095100 6505.0194 12304.9157 4999.9627 241.9028 -113761.3544 1311.9442 0.7947 0.0000 35125.0475 -53271.7673 307.7438 -88396.8148 -53090.8579 309.4417 -12084.6676 102.3722 454297.6048 18.9440 16.4253 SMD 3095200 -15.4949 -4.1326 -25.0292 0 0 -189.263 PRESSURE: 3095200 -11052.3 -346.11 462.225 -346.11 -12651.5 124.819 467.191 116.066 -14005.9 GPRESSURE: 3095200 735.677 85.9523 273.72 -208.85 -196.911 158.752 397.468 53.3737 -1556.01 PRESSAVG: 3095200 840.358 -117.849 166.039 -117.849 262.376 -37.9797 173.54 -46.8186 -975.167 GPRESSAVG: 3095200 833.797 -127.746 167.712 -112.158 264.385 -37.7311 172.972 -42.703 -970.256 ENERGY: 3095200 6435.3597 12249.1526 5040.8392 264.1825 -113357.8988 1059.6396 1.3499 0.0000 34944.5481 -53362.8273 306.1624 -88307.3754 -53174.2246 309.6135 -12569.9037 -339.0826 454824.8103 42.5221 42.6419 LDB: ============= START OF LOAD BALANCING ============== 42129.4 LDB: ============== END OF LOAD BALANCING =============== 42129.4 SMD 3095300 -15.1963 -3.84552 -25.4593 0 0 -40.1779 PRESSURE: 3095300 -11508.6 -352.07 324.465 -352.07 -12271.1 -265.734 324.664 -268.128 -13149.3 GPRESSURE: 3095300 647.705 -87.9291 216.119 -255.268 233.424 -65.3866 169.111 -77.6125 -1017.76 PRESSAVG: 3095300 741.18 -87.8887 178.194 -87.8887 310.75 75.3186 178.367 68.0385 -994.751 GPRESSAVG: 3095300 746.012 -97.3638 171.262 -92.6588 312.1 73.7763 174.5 65.2902 -1005.82 ENERGY: 3095300 6315.6986 12255.1585 4976.7434 244.0674 -113395.3350 946.3327 1.9495 0.0000 35189.9310 -53465.4541 308.3123 -88655.3851 -53274.5779 308.1423 -12309.6692 -45.5441 454305.7817 19.0596 17.4320 LDB: ============= START OF LOAD BALANCING ============== 42131.7 LDB: TIME 42131.7 LOAD: AVG 1.50395 MAX 1.55111 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22277 LDB: TIME 42131.7 LOAD: AVG 1.50395 MAX 1.55111 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22277 LDB: ============== END OF LOAD BALANCING =============== 42131.7 SMD 3095400 -15.208 -4.01813 -25.0604 0 0 -179.105 PRESSURE: 3095400 -10611.1 -211.421 -149.051 -211.421 -11269.7 -24.681 -140.795 -32.3253 -12925.2 GPRESSURE: 3095400 1305.49 -200.177 -135.828 -86.8988 549.695 -34.9164 -5.58684 89.4918 -752.593 PRESSAVG: 3095400 751.796 -60.6826 166.216 -60.6826 239.409 7.63952 171.807 0.904109 -1081.19 GPRESSAVG: 3095400 748.993 -64.6148 170.2 -64.0717 235.532 5.98312 172.554 8.05697 -1082.73 ENERGY: 3095400 6361.5888 12326.6832 4937.0444 246.3534 -113624.7353 1245.9936 1.6894 0.0000 35055.4407 -53449.9419 307.1340 -88505.3826 -53263.5348 307.7948 -11602.0013 367.5321 452911.7471 -29.9955 -32.7361 SMD 3095500 -15.4119 -4.27875 -24.9923 0 0 -203.109 PRESSURE: 3095500 -10747.1 -145.781 11.249 -145.781 -11765 -24.1663 15.5767 -26.9529 -13061.6 GPRESSURE: 3095500 1263.6 127.882 20.5162 -166.641 607.228 -98.2327 -3.23718 -60.8215 -914.811 PRESSAVG: 3095500 834.135 -27.4935 72.0439 -27.4935 282.304 -41.9251 79.286 -46.6353 -1106.28 GPRESSAVG: 3095500 844.159 -14.0268 65.0427 -29.5294 293.483 -39.6749 92.4284 -47.7991 -1100.98 ENERGY: 3095500 6382.0471 12190.6463 5028.0202 254.8307 -113716.7766 1223.3348 3.2732 0.0000 35136.4873 -53498.1370 307.8440 -88634.6243 -53314.3368 307.9122 -11857.8816 318.6719 453043.7600 3.3878 12.2197 SMD 3095600 -16.3384 -4.12483 -24.7986 0 0 -270.764 PRESSURE: 3095600 -11101.9 7.98757 -147.273 7.98757 -12135.3 363.516 -145.206 360.819 -13196 GPRESSURE: 3095600 1033.51 181.674 24.2959 90.3398 589.45 129.675 57.8878 64.6503 -1173.42 PRESSAVG: 3095600 939.571 -110.878 73.7168 -110.878 268.413 35.3629 79.0649 31.5593 -1165.82 GPRESSAVG: 3095600 936.067 -126.827 81.4593 -93.6424 266.725 45.564 80.6057 29.4476 -1160.94 ENERGY: 3095600 6338.8996 12298.1124 5031.6960 260.5313 -113543.8205 1111.8331 1.7087 0.0000 34997.6126 -53503.4268 306.6273 -88501.0395 -53314.6511 307.5756 -12144.4161 149.8454 453503.1500 14.0549 13.9504 SMD 3095700 -16.4296 -4.79757 -24.8361 0 0 -258.072 PRESSURE: 3095700 -11795.9 191.04 120.134 191.04 -12620.6 -138.775 114.576 -140.689 -12740.9 GPRESSURE: 3095700 751.807 155.052 -63.07 -160.521 415.353 -112.369 -42.6324 -129.436 -657.754 PRESSAVG: 3095700 907.315 0.42206 90.7831 0.42206 96.7808 26.2446 89.6611 26.1872 -1053.03 GPRESSAVG: 3095700 905.46 7.44467 86.3079 -13.1781 96.6451 21.1684 71.6081 20.2017 -1059.4 ENERGY: 3095700 6369.4333 12277.5041 4972.2482 227.1431 -113918.3703 1378.9594 1.5274 0.0000 35196.3732 -53495.1814 308.3687 -88691.5547 -53310.8401 307.9525 -12385.8327 169.8017 453366.1497 -16.3126 -19.0970 SMD 3095800 -15.9271 -4.55014 -24.812 0 0 -266.797 PRESSURE: 3095800 -12157.4 180.494 373.147 180.494 -12436.4 -87.0275 375.895 -101.3 -13036.9 GPRESSURE: 3095800 -10.3245 89.0366 155.674 -30.1505 238.108 -7.88092 279.776 -78.7004 -726.679 PRESSAVG: 3095800 776.494 -45.4206 179.944 -45.4206 225.407 10.4481 176.833 6.10901 -931.816 GPRESSAVG: 3095800 776.724 -44.8818 176.424 -35.395 218.387 10.1369 190.328 16.5971 -938.404 ENERGY: 3095800 6344.6221 12275.9787 4967.6127 252.3702 -113403.9102 1080.5923 1.7873 0.0000 34939.7422 -53541.2047 306.1203 -88480.9469 -53364.4136 308.1078 -12543.5854 -166.2984 455438.3082 23.3613 18.9020 SMD 3095900 -15.6939 -4.26756 -25.0338 0 0 -190.103 PRESSURE: 3095900 -10869.1 402.283 282.124 402.283 -12391.2 -258.662 286.939 -271.87 -13259.1 GPRESSURE: 3095900 1016.82 148.814 106.383 60.2921 287.549 -231.881 105.659 -156.298 -654.89 PRESSAVG: 3095900 712.021 -70.8857 116.095 -70.8857 239.762 49.6987 118.936 32.0127 -983.046 GPRESSAVG: 3095900 709.479 -62.8581 117.863 -75.4472 230.916 45.4828 125.48 34.8647 -978.187 ENERGY: 3095900 6483.2559 12071.3025 4976.9345 235.0668 -114067.0088 1541.9208 1.7061 0.0000 35125.9490 -53630.8732 307.7517 -88756.8222 -53446.3799 307.7492 -12173.1364 216.4926 453851.1170 -10.4210 -12.5975 SMD 3096000 -15.7724 -4.69589 -24.8406 0 0 -257.572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3096000 -11804.7 196.255 487.637 196.255 -12112.3 87.0593 497.879 87.3986 -13192.3 GPRESSURE: 3096000 420.847 55.7633 315.395 -5.24297 259.828 102.582 394.256 201.432 -1035.48 PRESSAVG: 3096000 835.004 13.5827 165.379 13.5827 198.217 19.5705 172.8 13.9326 -1020.17 GPRESSAVG: 3096000 839.134 2.09981 171.049 20.3154 201.014 26.9807 159.849 4.21845 -1026.14 TIMING: 3096000 CPU: 42140.2, 0.0230213/step Wall: 42140.2, 0.0230213/step, 26.6216 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3096000 6416.7528 12141.8185 5021.5226 251.8680 -113714.0978 1107.5205 1.7566 0.0000 35152.9922 -53619.8665 307.9887 -88772.8587 -53430.3783 308.3970 -12369.7579 -118.2698 455080.8586 4.3516 4.6695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3096000 WRITING COORDINATES TO DCD FILE AT STEP 3096000 WRITING COORDINATES TO RESTART FILE AT STEP 3096000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3096000 FINISHED WRITING RESTART VELOCITIES SMD 3096100 -15.8498 -5.31806 -25.0579 0 0 -182.405 PRESSURE: 3096100 -11097.7 162.634 274.446 162.634 -11598.8 -134.073 272.42 -141.152 -13035.1 GPRESSURE: 3096100 919.488 256.472 214.977 190.279 492.872 -162.851 127.413 -179.523 -742.717 PRESSAVG: 3096100 816.923 37.1988 228.647 37.1988 288.116 -28.1995 233.229 -27.0883 -1105.42 GPRESSAVG: 3096100 816.935 45.0887 226.151 37.6652 288.799 -36.6092 232.024 -24.3689 -1089.21 ENERGY: 3096100 6216.3408 12181.7436 4974.2996 242.6360 -113898.6061 1441.6892 1.0840 0.0000 35195.5459 -53645.2670 308.3615 -88840.8129 -53444.9964 307.2760 -11910.5233 223.2145 454228.6608 -0.1266 5.5076 SMD 3096200 -16.0159 -5.02503 -24.7475 0 0 -290.609 PRESSURE: 3096200 -11592.7 -197.635 203.88 -197.635 -12053.8 -63.2219 202.189 -65.8589 -13289.9 GPRESSURE: 3096200 589.475 -44.1549 -89.9606 -190.958 30.7664 -27.0902 118.243 -203.858 -1153.96 PRESSAVG: 3096200 739.125 52.6073 223.607 52.6073 283.048 -29.4368 222.552 -31.671 -1035.47 GPRESSAVG: 3096200 750.252 45.1154 228.945 53.9344 281.777 -24.7761 238.179 -30.0086 -1046.8 ENERGY: 3096200 6346.4289 12130.4848 4986.5311 256.2330 -113769.6645 1394.9769 0.8782 0.0000 35008.1198 -53646.0119 306.7194 -88654.1317 -53462.1569 307.4748 -12312.1272 -177.9046 455073.7772 -4.4314 -4.9231 SMD 3096300 -15.9534 -4.92534 -25.178 0 0 -141.394 PRESSURE: 3096300 -11044.8 131.237 553.407 131.237 -12001.8 300.145 553.136 301.354 -13629 GPRESSURE: 3096300 768.186 153.15 438.585 -39.2084 254.591 412.679 365.966 218.965 -1227.28 PRESSAVG: 3096300 795.056 3.65941 234.228 3.65941 226.288 21.9441 236.646 18.344 -1020.22 GPRESSAVG: 3096300 782.237 7.22089 228.09 -9.00244 235.009 17.1392 225.663 15.4819 -1015.52 ENERGY: 3096300 6261.9528 12081.5013 4979.9248 251.0039 -113450.0317 1073.9940 0.9150 0.0000 35217.6699 -53583.0701 308.5553 -88800.7400 -53389.6048 307.0559 -12225.1792 -68.1666 455399.3941 0.3741 0.5739 SMD 3096400 -15.8654 -4.78318 -25.1549 0 0 -149.752 PRESSURE: 3096400 -11544.4 -176.094 -97.416 -176.094 -12014.7 152.435 -94.6618 157.457 -13177.1 GPRESSURE: 3096400 655.874 -45.1458 27.4598 -58.3747 493.471 293.488 91.9931 203.77 -919.087 PRESSAVG: 3096400 625.548 -7.4027 183.999 -7.4027 265.636 80.515 183.278 89.013 -984.202 GPRESSAVG: 3096400 628.287 -14.4106 190.746 -11.3565 264.953 90.8395 182.562 79.8493 -982.431 ENERGY: 3096400 6318.3807 12270.4155 4978.6377 251.5489 -113855.2995 1405.2604 0.9282 0.0000 35125.3412 -53504.7869 307.7464 -88630.1281 -53318.0176 307.6590 -12245.3925 76.7527 454421.8369 -31.0061 -29.7306 SMD 3096500 -15.6449 -5.2236 -24.585 0 0 -348.092 PRESSURE: 3096500 -11655 -27.1739 3.46747 -27.1739 -11752.4 334.823 19.0513 334.18 -12743.2 GPRESSURE: 3096500 886.575 76.8674 47.6249 61.7324 599.172 291.372 46.3915 137.702 -600.525 PRESSAVG: 3096500 591.658 31.4785 73.5625 31.4785 339.067 44.2995 82.5784 48.7032 -935.158 GPRESSAVG: 3096500 592.227 46.5054 66.3228 35.9501 337.381 39.1163 81.3045 57.45 -938.211 ENERGY: 3096500 6449.1367 12139.2708 5003.9699 251.1357 -113475.5961 1262.1694 1.3729 0.0000 34963.5412 -53404.9994 306.3288 -88368.5406 -53222.3818 308.3769 -12050.2011 295.0741 454717.8869 -1.4778 -2.8674 SMD 3096600 -15.7067 -5.56728 -24.724 0 0 -300.165 PRESSURE: 3096600 -12247.8 275.148 428.872 275.148 -11762.6 -356.582 444.54 -359.282 -13559.3 GPRESSURE: 3096600 244.288 126.288 268.011 91.6081 202.17 -424.673 113.595 -386.547 -1290.88 PRESSAVG: 3096600 744.284 -6.79355 107.059 -6.79355 305.937 -38.7542 122.642 -39.4839 -1020.93 GPRESSAVG: 3096600 749.706 -18.8378 116.668 -6.15988 298.975 -40.9668 118.836 -38.6732 -1029.34 ENERGY: 3096600 6366.8289 12412.5366 4989.4817 253.9413 -113331.2139 914.4495 1.4924 0.0000 35085.5227 -53306.9609 307.3975 -88392.4836 -53121.5180 308.3930 -12523.2322 -281.4744 456330.5086 9.7640 6.4475 SMD 3096700 -15.6534 -5.41031 -24.8102 0 0 -270.542 PRESSURE: 3096700 -12121.2 708.283 454.966 708.283 -12221.4 -386 464.631 -393.808 -13664.2 GPRESSURE: 3096700 414.493 341.439 308.517 669.168 179.309 -295.859 155.193 -168.352 -1257.43 PRESSAVG: 3096700 777.057 57.3483 206.858 57.3483 330.103 -60.2121 219.439 -67.8227 -1036.63 GPRESSAVG: 3096700 763.26 56.0001 198.432 60.1266 335.398 -57.584 215.719 -76.2986 -1028.76 ENERGY: 3096700 6375.2064 12219.6521 4976.1941 230.7070 -113613.9460 1118.7361 1.1880 0.0000 35264.0267 -53428.2356 308.9615 -88692.2623 -53240.6432 308.2263 -12668.9570 -221.2096 455884.1638 23.5101 23.3007 SMD 3096800 -15.9132 -5.25428 -24.8049 0 0 -272.735 PRESSURE: 3096800 -11320.1 -125.08 428.452 -125.08 -11522.8 -437.92 436.708 -440.826 -12854.1 GPRESSURE: 3096800 1040.72 57.8152 382.726 -164.904 368.847 -254.98 232.217 -224.093 -817.528 PRESSAVG: 3096800 612.404 23.4358 142.337 23.4358 370.378 -191.962 150.745 -197.222 -981.215 GPRESSAVG: 3096800 609.925 28.7659 144.668 18.0364 369.265 -190.407 139.951 -181.721 -980.031 ENERGY: 3096800 6402.0350 12311.8922 4988.8648 248.9253 -113435.0288 1138.8405 1.8443 0.0000 34942.6278 -53399.9987 306.1456 -88342.6265 -53215.2422 308.3416 -11899.0228 197.3466 455928.8391 0.5225 -0.2802 SMD 3096900 -16.0234 -4.94999 -24.5732 0 0 -353.581 PRESSURE: 3096900 -11653.2 -485.934 144.421 -485.934 -11969 -441.031 148.912 -437.316 -12980.1 GPRESSURE: 3096900 599.786 -160.7 263.723 -236.141 342.606 -286.669 203.861 -276.516 -982.229 PRESSAVG: 3096900 610.879 60.2886 164.591 60.2886 274.308 -72.251 172.353 -70.2869 -962.541 GPRESSAVG: 3096900 607.535 61.4106 162.014 70.7451 277.905 -81.6039 185.654 -66.3049 -965.66 ENERGY: 3096900 6459.4788 12142.4467 4991.6942 247.0321 -113496.0493 1000.3811 2.8409 0.0000 35240.0352 -53412.1403 308.7513 -88652.1755 -53234.5392 307.6361 -12200.7863 -13.2790 455710.1450 -25.7849 -26.7399 SMD 3097000 -15.9568 -4.41215 -25.1131 0 0 -166.376 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3097000 -11968.2 -4.94028 121.542 -4.94028 -11934.5 -389.556 126.13 -382.121 -12531.1 GPRESSURE: 3097000 43.6884 -97.4849 321.171 211.726 262.886 -235.823 273.843 -202.431 -746.93 PRESSAVG: 3097000 658.146 -0.00946978 177.73 -0.0094698 266.589 -160.781 180.769 -155.196 -999.515 GPRESSAVG: 3097000 674.415 2.85763 185.374 -17.9481 264.163 -149.791 178.075 -167.953 -997.202 TIMING: 3097000 CPU: 42163.4, 0.0231654/step Wall: 42163.4, 0.0231654/step, 26.7817 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3097000 6461.2283 12254.9701 4952.8700 237.2572 -113717.9083 1159.6636 2.9414 0.0000 35151.3623 -53497.6154 307.9744 -88648.9777 -53308.4763 307.9238 -12144.6133 -146.7853 455142.9752 -24.9268 -19.5410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3097000 WRITING COORDINATES TO DCD FILE AT STEP 3097000 WRITING COORDINATES TO RESTART FILE AT STEP 3097000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3097000 FINISHED WRITING RESTART VELOCITIES SMD 3097100 -15.8251 -4.29708 -25.3168 0 0 -95.9412 PRESSURE: 3097100 -11557.4 105.98 -58.339 105.98 -12151 -368.345 -53.4954 -367.507 -13017.6 GPRESSURE: 3097100 401.687 23.1452 89.785 143.613 132.553 -249.261 187.64 -216.843 -1076.14 PRESSAVG: 3097100 683.221 -28.5592 215.261 -28.5592 278.051 -124.796 219.598 -122.594 -945.822 GPRESSAVG: 3097100 682.741 -27.8197 221.34 -15.8393 282.528 -134.965 213.262 -116.194 -954.886 ENERGY: 3097100 6461.7802 12226.3035 4917.6779 235.4996 -113578.9571 1147.3934 1.7963 0.0000 35038.2099 -53550.2963 306.9830 -88588.5062 -53365.9006 308.6253 -12242.0196 -180.6321 455601.8926 5.1498 3.4609 SMD 3097200 -15.6657 -4.11187 -25.4669 0 0 -44.1454 PRESSURE: 3097200 -12516.6 -419.99 -64.0111 -419.99 -12339.7 -155.106 -64.8244 -155.423 -13446.2 GPRESSURE: 3097200 -105.309 -202.55 -107.276 -315.346 -53.4853 107.902 -15.5282 -57.6703 -1418.17 PRESSAVG: 3097200 692.769 -0.757488 134.204 -0.757488 411.148 -165.307 135.832 -165.873 -1128.51 GPRESSAVG: 3097200 687.826 -9.40605 118.642 5.91743 412.609 -166.75 150.189 -167.38 -1118.14 ENERGY: 3097200 6381.8501 12264.1584 4936.1716 249.5651 -113587.1307 1048.9314 1.7427 0.0000 35106.0654 -53598.6461 307.5775 -88704.7115 -53406.6125 307.7670 -12767.4961 -525.6533 455744.7076 -8.1978 -5.9008 SMD 3097300 -15.936 -3.81769 -25.4951 0 0 -34.7149 PRESSURE: 3097300 -11651.1 114.874 -50.1224 114.874 -12145.8 -304.922 -49.6497 -306.318 -13009.7 GPRESSURE: 3097300 499.361 81.3574 -96.3227 -26.2676 183.176 -184.51 30.8029 -199.534 -838.935 PRESSAVG: 3097300 631.96 43.586 132.614 43.586 367.189 -67.9701 130.095 -68.6648 -1026 GPRESSAVG: 3097300 638.228 42.296 138.843 30.5181 356.118 -66.2111 124.354 -70.2539 -1030 ENERGY: 3097300 6356.6350 12222.8966 4990.2816 240.2969 -113392.0286 1102.2531 2.1547 0.0000 34998.0940 -53479.4167 306.6315 -88477.5108 -53302.2295 307.7728 -12268.8807 -52.1327 455590.5630 -8.9513 -11.8860 SMD 3097400 -15.8731 -3.62113 -25.3508 0 0 -85.1762 PRESSURE: 3097400 -11091.7 -103.847 19.0875 -103.847 -11899.4 -112.256 22.193 -100.261 -12694.7 GPRESSURE: 3097400 1058.61 -111.375 151.91 95.9638 542.922 -83.1604 79.7023 182.946 -515.612 PRESSAVG: 3097400 717.024 34.5365 33.0061 34.5365 366.797 -68.6849 34.7881 -64.6679 -1009.78 GPRESSAVG: 3097400 713.205 27.2149 29.3278 36.0108 365.461 -69.4565 37.8571 -63.6853 -1005.46 ENERGY: 3097400 6354.0732 12330.0369 4956.3282 256.5960 -113612.8159 1173.7208 3.1871 0.0000 35127.8085 -53411.0652 307.7680 -88538.8736 -53220.1135 308.2808 -11895.2671 361.9719 454746.6178 24.6791 24.4032 SMD 3097500 -16.1363 -3.80693 -25.3218 0 0 -95.606 PRESSURE: 3097500 -11631.5 -178.371 118.312 -178.371 -11894.4 -159.284 112.872 -155.8 -13542.4 GPRESSURE: 3097500 372.032 -18.8554 312.283 -167.229 396.62 -238.981 4.36934 -38.4668 -1241.68 PRESSAVG: 3097500 741.72 -62.8046 146.883 -62.8046 358.387 -129.392 146.058 -120.773 -1088.3 GPRESSAVG: 3097500 742.066 -42.4225 155.873 -56.5611 360.207 -129.437 149.456 -119.878 -1085.65 ENERGY: 3097500 6412.5052 12331.4778 4985.4583 250.0667 -113434.9574 1024.8728 3.8141 0.0000 35035.2233 -53391.5393 306.9568 -88426.7625 -53199.7090 308.5958 -12356.0879 -157.6774 454992.2519 3.9356 5.5414 SMD 3097600 -16.4422 -4.3318 -24.8873 0 0 -246.899 PRESSURE: 3097600 -11284.4 -263.965 177.602 -263.965 -11744.9 236.731 176.886 232.735 -13023.3 GPRESSURE: 3097600 890.316 -137.162 126.09 -178.651 563.834 98.5522 23.9467 135.047 -745.481 PRESSAVG: 3097600 678.454 -57.7206 143.051 -57.7206 347.367 -107.943 138.715 -110.718 -1051.84 GPRESSAVG: 3097600 679.961 -55.2671 141 -61.1805 346.056 -108.53 135.264 -121.205 -1052.58 ENERGY: 3097600 6398.4659 12312.9665 4981.0509 251.9206 -113647.6535 1163.2846 1.7332 0.0000 35192.2338 -53345.9979 308.3325 -88538.2317 -53158.1986 308.4596 -12017.5323 236.2233 454136.6456 -8.6730 -8.8530 SMD 3097700 -16.6228 -4.18215 -24.8123 0 0 -273.281 PRESSURE: 3097700 -11679.3 -190.107 -123.195 -190.107 -12129.4 -531.094 -129.627 -543.233 -13126.9 GPRESSURE: 3097700 412.322 -131.899 -0.21856 -212.251 109.118 -507.619 95.8222 -346.649 -1231.93 PRESSAVG: 3097700 703.7 -106.732 162.253 -106.732 315.218 -118.397 159.44 -127.713 -981.213 GPRESSAVG: 3097700 703.903 -123.375 159.517 -95.0106 317.451 -125.437 165.632 -114.909 -986.409 ENERGY: 3097700 6465.7433 12332.3247 4976.0175 266.5848 -113265.3296 885.9433 2.4192 0.0000 34933.5659 -53402.7308 306.0662 -88336.2967 -53220.1962 308.7194 -12311.8625 -236.8305 454333.0773 12.5682 11.6481 SMD 3097800 -16.1808 -4.52682 -25.0872 0 0 -178.154 PRESSURE: 3097800 -11017.8 -141.677 -280.389 -141.677 -11356.8 -291.932 -276.345 -284.352 -12833.9 GPRESSURE: 3097800 1035.18 -119.054 -182.114 -225.236 538.273 -288.655 -173.489 -112.526 -703.435 PRESSAVG: 3097800 752.771 -62.0038 19.2554 -62.0038 361.248 -102.068 20.0654 -103.563 -1167.07 GPRESSAVG: 3097800 755.432 -58.2366 19.2098 -70.1373 355.56 -99.6913 20.016 -114.857 -1156.69 ENERGY: 3097800 6344.9320 12279.7707 5025.0578 262.5447 -113473.9924 1142.8856 2.7881 0.0000 35082.2400 -53333.7735 307.3688 -88416.0135 -53148.1763 308.1707 -11736.1723 290.0069 454351.7930 -17.6826 -15.2319 SMD 3097900 -15.7162 -4.37621 -25.1401 0 0 -160.108 PRESSURE: 3097900 -11090.7 -97.3278 391.181 -97.3278 -11827.2 -138.183 399.697 -134.046 -13498.5 GPRESSURE: 3097900 906.955 -94.5062 187.564 117.021 638.932 113.439 248.689 -44.2009 -1404.36 PRESSAVG: 3097900 804.492 -84.5831 -31.4626 -84.5831 358.6 -156.511 -24.8886 -148.983 -1165.46 GPRESSAVG: 3097900 794.886 -86.1632 -23.3327 -81.6919 364.501 -144.501 -23.6655 -149.363 -1170.61 ENERGY: 3097900 6382.6006 12211.1379 4933.0346 247.0500 -113621.8043 1284.4288 3.1462 0.0000 35182.9132 -53377.4929 308.2508 -88560.4061 -53188.9851 308.4821 -12138.8101 47.1748 454561.5530 -0.7892 -3.7417 SMD 3098000 -15.7726 -3.92333 -25.4325 0 0 -58.868 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3098000 -11558 334.187 253.469 334.187 -12542.8 152.049 253.087 154.719 -13577 GPRESSURE: 3098000 681.763 177.839 84.586 69.1324 -172.639 201.937 319.167 113.743 -1561.54 PRESSAVG: 3098000 801.273 30.5638 115.16 30.5638 218.308 -35.5564 118.86 -32.5917 -1102.84 GPRESSAVG: 3098000 799.511 37.9325 113.073 15.2674 226.629 -50.6662 103.489 -24.8895 -1110.69 TIMING: 3098000 CPU: 42186.5, 0.0231254/step Wall: 42186.5, 0.0231254/step, 26.7291 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3098000 6368.3216 12301.2890 5034.8514 244.7958 -113438.3066 954.7770 2.1453 0.0000 35304.0077 -53228.1187 309.3118 -88532.1264 -53038.6063 308.0982 -12559.2924 -350.8067 455736.7421 -27.7516 -28.1838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3098000 WRITING COORDINATES TO DCD FILE AT STEP 3098000 WRITING COORDINATES TO RESTART FILE AT STEP 3098000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3098000 FINISHED WRITING RESTART VELOCITIES SMD 3098100 -15.9978 -4.18783 -25.5871 0 0 -5.53944 PRESSURE: 3098100 -11885.2 -167.583 -43.1517 -167.583 -12685 175.226 -41.5581 180.933 -13430 GPRESSURE: 3098100 259.856 -129.05 110.388 -155.737 -376.538 166.177 98.0146 101.78 -1098.92 PRESSAVG: 3098100 807.642 -44.6109 168.383 -44.6109 235.715 41.333 166.655 42.1156 -1034.3 GPRESSAVG: 3098100 816.938 -47.0702 158.586 -32.4116 228.317 51.9918 172.893 38.4996 -1030.47 ENERGY: 3098100 6488.9637 12075.7939 4957.8853 260.2153 -113100.9162 920.8904 1.4785 0.0000 35140.1235 -53255.5655 307.8759 -88395.6890 -53071.6860 308.4745 -12666.7219 -405.1996 456038.7614 3.0175 4.9289 SMD 3098200 -16.3545 -4.6233 -25.0584 0 0 -189.546 PRESSURE: 3098200 -10991.7 599.031 -45.0544 599.031 -11879.4 -42.1782 -41.7503 -42.7308 -13097 GPRESSURE: 3098200 843.416 332.658 41.116 294.222 253.656 -79.8351 89.8906 237.038 -804.673 PRESSAVG: 3098200 802.85 4.00357 98.4369 4.00357 259.144 53.9411 99.3949 54.9527 -1020.47 GPRESSAVG: 3098200 795.366 11.1013 98.8283 -2.00104 256.978 56.9107 110.849 56.4927 -1019.56 ENERGY: 3098200 6434.1541 12273.5585 4935.8350 247.0991 -113400.9917 1124.2016 1.1469 0.0000 35134.5929 -53250.4035 307.8275 -88384.9964 -53068.8653 307.7186 -11989.3506 97.4661 454832.8274 13.8404 10.9268 SMD 3098300 -16.2329 -4.61226 -24.6874 0 0 -318.768 PRESSURE: 3098300 -10875.9 88.1911 54.3353 88.1911 -11381.7 135.188 51.3885 138.191 -12188.5 GPRESSURE: 3098300 1280.45 40.8355 4.93111 -4.74354 1076.79 131.695 32.0038 261.351 20.2897 PRESSAVG: 3098300 732.254 -18.6453 169.035 -18.6453 277.519 69.9585 168.885 73.25 -1044.97 GPRESSAVG: 3098300 739.539 -28.44 168.768 -3.35504 282.069 66.8156 162.106 68.0939 -1046.6 ENERGY: 3098300 6287.0109 12214.7644 4926.6157 231.9611 -113404.0527 1189.3047 0.9799 0.0000 35236.2571 -53317.1589 308.7182 -88553.4160 -53128.4358 308.9193 -11482.0237 792.5073 454152.4771 -11.7323 -8.3311 SMD 3098400 -16.2752 -4.76583 -25.4394 0 0 -57.8749 PRESSURE: 3098400 -11396.3 265.332 203.075 265.332 -12284.6 69.7596 201.361 79.9405 -13220.3 GPRESSURE: 3098400 469.675 31.6627 138.388 80.5902 61.0801 300.569 -11.2649 46.5233 -1163.64 PRESSAVG: 3098400 751.853 3.98367 152.966 3.98367 181.676 10.5006 151.862 16.9311 -930.881 GPRESSAVG: 3098400 744.829 8.42222 154.897 -18.4909 185.748 12.7688 146.661 19.587 -928.771 ENERGY: 3098400 6382.3660 12226.4716 4969.3841 244.9319 -113153.2445 988.1169 2.6185 0.0000 35092.8185 -53246.5370 307.4614 -88339.3555 -53059.0715 307.6886 -12300.3913 -210.9625 455394.0838 0.8828 0.6021 SMD 3098500 -16.1467 -4.56899 -25.1932 0 0 -143.745 PRESSURE: 3098500 -12155.6 -128.005 604.377 -128.005 -12235.1 170.709 608.361 174.199 -13607.8 GPRESSURE: 3098500 101.296 -48.2654 421.134 -109.518 57.1759 181.086 393.513 220.252 -1639.84 PRESSAVG: 3098500 643.988 17.7025 114.562 17.7025 337.542 47.1894 112.758 53.4376 -1022.16 GPRESSAVG: 3098500 644.291 18.6847 107.292 30.547 330.724 37.1998 118.059 52.8453 -1024.38 ENERGY: 3098500 6460.4582 12239.6538 4947.4387 261.0424 -113040.8106 936.1608 1.8299 0.0000 34935.7498 -53258.4770 306.0853 -88194.2268 -53075.8661 308.1307 -12666.1791 -493.7904 456951.4684 -13.5449 -16.4556 SMD 3098600 -16.426 -4.60378 -25.1033 0 0 -175.317 PRESSURE: 3098600 -11543.6 429.616 529.457 429.616 -11941.1 -39.7001 520.393 -39.722 -12667.9 GPRESSURE: 3098600 1033.75 256.724 321.684 354.314 154.744 132.167 295.091 177.244 -867.267 PRESSAVG: 3098600 603.996 80.8825 134.123 80.8825 374.911 26.2927 130.044 27.2916 -891.498 GPRESSAVG: 3098600 615.439 84.2847 136.869 81.2036 369.301 39.7051 124.657 26.1377 -897.095 ENERGY: 3098600 6404.4650 12114.9192 4923.3252 226.5816 -113546.8150 1207.8707 3.3093 0.0000 35403.3260 -53263.0180 310.1819 -88666.3439 -53085.5050 308.3911 -12050.9027 107.0761 455295.7193 29.1361 29.2150 SMD 3098700 -15.9454 -4.47685 -25.3063 0 0 -105.172 PRESSURE: 3098700 -12057.5 101.955 108.92 101.955 -12197.2 -124.09 108.89 -125.328 -12785.6 GPRESSURE: 3098700 117.87 -139.02 64.4351 153.708 -207.224 -12.4429 -100.6 127.908 -955.634 PRESSAVG: 3098700 583.621 71.0118 74.0391 71.0118 397.323 -81.0827 71.5756 -82.5855 -904.27 GPRESSAVG: 3098700 577.276 63.5374 73.3725 70.1034 399.996 -82.8665 75.9265 -78.153 -899.785 ENERGY: 3098700 6498.4343 12218.7970 4968.1506 241.1549 -113255.8551 1089.8569 1.2167 0.0000 34968.1465 -53270.0982 306.3692 -88238.2447 -53090.5912 308.8848 -12346.7949 -348.3293 456702.6004 25.5581 25.8290 SMD 3098800 -16.0087 -4.22565 -25.6718 0 -0 21.4651 PRESSURE: 3098800 -11826.2 -25.3036 348.016 -25.3036 -11643 -5.24545 351.287 2.02565 -12593.8 GPRESSURE: 3098800 564.197 78.1217 325.373 -41.3547 449.607 -81.1933 78.0462 194.511 -650.249 PRESSAVG: 3098800 602.614 9.23162 15.5125 9.23162 284.931 -69.0578 16.4089 -62.3531 -826.425 GPRESSAVG: 3098800 603.639 15.1226 10.912 3.43765 289.958 -62.9357 14.2514 -73.4376 -828.261 ENERGY: 3098800 6428.1469 12328.1523 4962.9102 235.2080 -113538.3152 1240.8399 0.9365 0.0000 35063.4504 -53278.6711 307.2041 -88342.1215 -53091.3205 307.8846 -12021.0110 121.1850 456206.0559 20.3731 21.7787 SMD 3098900 -16.5258 -4.11191 -25.2102 0 0 -139.23 PRESSURE: 3098900 -11762.2 511.048 180.616 511.048 -11610.5 46.0249 185.783 62.9133 -13304.2 GPRESSURE: 3098900 572.087 295.855 183.746 428.922 476.868 191.655 44.5802 240.682 -1323.26 PRESSAVG: 3098900 562.423 48.1873 125.93 48.1873 258.596 20.7601 129.95 30.423 -897.354 GPRESSAVG: 3098900 563.357 61.567 120.545 44.641 263.512 8.45133 138.866 47.7138 -896.189 ENERGY: 3098900 6356.0349 12209.2640 4937.1540 252.7676 -113174.2724 1044.2903 2.0131 0.0000 35137.5967 -53235.1518 307.8538 -88372.7485 -53041.1701 308.9304 -12225.6643 -91.4352 456697.5740 -25.4451 -23.1066 SMD 3099000 -16.5795 -4.5549 -25.022 0 0 -204.951 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3099000 -11290.7 -4.80383 183.534 -4.80383 -11655.6 -211.041 192.079 -192.569 -13067.3 GPRESSURE: 3099000 918.594 148.007 261.129 44.7675 457.572 26.1787 141.367 157.081 -1172.32 PRESSAVG: 3099000 610.392 85.9567 85.586 85.9567 288.31 -30.8368 91.5121 -13.9602 -880.962 GPRESSAVG: 3099000 607.165 69.633 106.006 95.8493 285.888 -36.4292 91.1304 -18.3477 -884.331 TIMING: 3099000 CPU: 42209.6, 0.0231467/step Wall: 42209.6, 0.0231467/step, 26.7473 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3099000 6251.9429 12144.2610 5002.8189 257.7875 -113300.3078 1136.0556 1.2659 0.0000 35280.2945 -53225.8816 309.1040 -88506.1761 -53030.9078 308.4844 -12004.5226 67.9497 456309.4863 5.9136 2.9074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3099000 WRITING COORDINATES TO DCD FILE AT STEP 3099000 WRITING COORDINATES TO RESTART FILE AT STEP 3099000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3099000 FINISHED WRITING RESTART VELOCITIES SMD 3099100 -16.0717 -4.63995 -25.139 0 0 -164.675 PRESSURE: 3099100 -11309.6 -201.792 261.056 -201.792 -11971.6 -181.26 270.084 -174.82 -13274.7 GPRESSURE: 3099100 1002.34 -6.5451 128.929 108.953 572.724 44.8587 125.76 -135.422 -1097.29 PRESSAVG: 3099100 701.131 -22.4147 155.395 -22.4147 404.124 38.1592 163.88 51.8401 -1061.79 GPRESSAVG: 3099100 701.763 -27.3841 142.453 -23.2364 406.114 50.1604 156.783 41.5644 -1054.19 ENERGY: 3099100 6314.0026 12347.4085 5043.7536 230.4121 -113967.5813 1484.1634 0.7848 0.0000 35268.9765 -53278.0797 309.0048 -88547.0562 -53087.7864 308.5347 -12185.3129 159.2562 454223.8700 14.4880 17.8971 SMD 3099200 -16.4629 -5.02762 -25.1137 0 0 -173.818 PRESSURE: 3099200 -11195.9 59.117 46.0437 59.117 -12497.7 -74.4412 54.4414 -66.9183 -12509.2 GPRESSURE: 3099200 1269.48 102.85 -44.8175 55.645 233.205 156.885 -203.875 217.615 -435.683 PRESSAVG: 3099200 773.925 10.9659 175.756 10.9659 325.896 -40.0232 182.379 -32.378 -1068.98 GPRESSAVG: 3099200 771.516 9.596 182.307 7.50738 326.603 -48.9219 183.12 -27.8415 -1069.56 ENERGY: 3099200 6381.9140 12126.7061 4954.6624 252.0285 -113670.0345 1432.9824 1.5292 0.0000 35164.6830 -53355.5288 308.0911 -88520.2119 -53175.6610 308.5116 -12067.6079 355.6673 454991.2266 10.2790 9.5197 LDB: ============= START OF LOAD BALANCING ============== 42221.9 LDB: ============== END OF LOAD BALANCING =============== 42221.9 SMD 3099300 -16.2296 -5.13734 -25.2359 0 0 -131.709 PRESSURE: 3099300 -11698.9 200.458 16.9693 200.458 -11861.2 -212.587 25.2054 -202.808 -13218.4 GPRESSURE: 3099300 558.281 135.115 -95.3588 105.724 307.894 -203.665 -85.2832 47.466 -1313.35 PRESSAVG: 3099300 721.098 8.5747 148.179 8.5747 326.558 -35.2681 157.82 -28.0368 -1137.34 GPRESSAVG: 3099300 724.497 12.1565 139.211 -2.89406 318.206 -32.9309 157.181 -14.5321 -1147.04 ENERGY: 3099300 6209.9554 12207.7063 4984.4906 243.9528 -113296.9011 1167.9876 1.3582 0.0000 35002.9324 -53478.5178 306.6739 -88481.4501 -53290.1332 307.7122 -12259.4977 -149.0574 457068.3793 -29.8945 -34.7791 LDB: ============= START OF LOAD BALANCING ============== 42224.2 LDB: TIME 42224.2 LOAD: AVG 1.50909 MAX 1.53644 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2282 LDB: TIME 42224.2 LOAD: AVG 1.50909 MAX 1.53644 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2282 LDB: ============== END OF LOAD BALANCING =============== 42224.2 SMD 3099400 -16.1123 -5.42547 -24.9836 0 0 -219.706 PRESSURE: 3099400 -11213.5 -0.0709122 90.6573 -0.0709122 -11928.4 -371.146 96.4851 -364.742 -13416.8 GPRESSURE: 3099400 955.093 105.982 184.633 139.264 530.475 -339.147 -34.3372 -301.891 -1157.27 PRESSAVG: 3099400 831.373 116.466 129.545 116.466 265.225 -42.4291 138.86 -35.8321 -1131 GPRESSAVG: 3099400 829.71 121.377 132.011 132.777 259.361 -42.093 136.633 -38.5103 -1114.57 ENERGY: 3099400 6367.7814 12134.6197 5022.2230 259.5341 -113607.8707 1315.8097 1.3299 0.0000 34970.4565 -53536.1164 306.3894 -88506.5729 -53351.1944 307.1696 -12186.2175 109.4312 454398.6496 -11.4670 -8.4986 SMD 3099500 -15.8745 -4.94457 -25.2281 0 0 -135.093 PRESSURE: 3099500 -11370.2 115.606 -88.0839 115.606 -11785.2 52.169 -85.0897 60.0338 -12911.1 GPRESSURE: 3099500 789.851 171.885 -111.808 43.0618 470.203 -60.5655 -227.938 61.761 -950.553 PRESSAVG: 3099500 810.153 4.03194 -50.6166 4.03194 200.918 -41.1505 -46.5271 -36.0342 -942.405 GPRESSAVG: 3099500 806.914 2.31658 -48.6156 0.583423 206.68 -40.955 -38.5725 -46.5412 -950.455 ENERGY: 3099500 6449.5288 12315.5428 4961.9179 245.7257 -113558.6685 1123.2365 1.7010 0.0000 34951.9683 -53509.0476 306.2274 -88461.0158 -53329.6257 307.2408 -12022.1514 103.1668 454583.1120 22.8885 21.0461 SMD 3099600 -16.0431 -4.99917 -25.2696 0 0 -121.049 PRESSURE: 3099600 -11097.6 -7.53889 36.2483 -7.53889 -12653.4 -160.324 38.585 -153.264 -13207.4 GPRESSURE: 3099600 1026.36 -99.9119 9.70807 -38.589 -255.612 -159.73 76.8119 17.671 -1037.49 PRESSAVG: 3099600 833.435 -19.7985 36.1671 -19.7985 263.306 -71.8551 39.642 -63.1705 -1061.91 GPRESSAVG: 3099600 835.316 -10.6796 42.0807 -26.8743 264.953 -64.5844 30.5583 -59.6662 -1060.74 ENERGY: 3099600 6348.0312 12246.1987 4999.0839 243.7013 -113290.7630 952.2046 1.7745 0.0000 34944.0679 -53555.7008 306.1582 -88499.7687 -53368.6518 307.2291 -12319.4680 -88.9159 454750.8033 11.6096 13.1767 SMD 3099700 -16.2617 -5.37197 -25.1211 0 0 -172.985 PRESSURE: 3099700 -11669.8 -231.064 -239.219 -231.064 -11579.6 90.8817 -232.352 101.676 -12875.4 GPRESSURE: 3099700 738.537 -110.232 -19.1658 -70.2479 555.28 182.579 -152.418 389.441 -750.402 PRESSAVG: 3099700 714.895 77.1892 68.0233 77.1892 296.128 7.2671 71.0282 16.6669 -1056.22 GPRESSAVG: 3099700 716.813 68.1128 69.5875 74.615 301.284 4.86766 74.2057 13.4199 -1059.37 ENERGY: 3099700 6383.5888 12235.2503 4969.3929 227.9714 -113595.3441 1190.9063 2.9734 0.0000 35105.2182 -53480.0428 307.5701 -88585.2609 -53300.1820 307.7972 -12041.5897 181.1380 454742.4062 -15.0670 -13.7588 SMD 3099800 -16.1968 -5.32238 -25.2063 0 0 -143.714 PRESSURE: 3099800 -11802.9 -197.765 177.937 -197.765 -12026.7 103.774 184.88 107.175 -13197.2 GPRESSURE: 3099800 344.534 -132.555 -132.484 -106.373 51.3938 120.372 92.7596 157.086 -1183.63 PRESSAVG: 3099800 832.297 77.6693 14.9833 77.6693 289.612 -39.2064 21.7857 -34.4358 -1135.27 GPRESSAVG: 3099800 819.919 72.4621 16.3818 82.3667 293.294 -39.8927 21.1376 -31.5125 -1131.58 ENERGY: 3099800 6269.3616 12157.1549 5011.1122 261.0774 -113653.0462 1112.7583 3.5598 0.0000 35423.9614 -53414.0606 310.3627 -88838.0220 -53223.7449 308.2272 -12342.2778 -262.5687 455388.3431 -4.4553 -6.1236 SMD 3099900 -16.5611 -5.17507 -25.1987 0 0 -146.719 PRESSURE: 3099900 -11106.4 51.2871 -6.54034 51.2871 -12286 280.465 6.05092 267.768 -13018 GPRESSURE: 3099900 1021.91 -203.049 -201.975 -48.7843 139.332 339.033 -115.547 132.559 -910.897 PRESSAVG: 3099900 814.382 62.7881 65.284 62.7881 215.907 13.0022 72.2461 8.47547 -982.71 GPRESSAVG: 3099900 825.445 73.9438 59.311 71.9085 208.646 5.58077 74.9209 3.15524 -984.467 ENERGY: 3099900 6368.0383 12237.5511 5029.2180 261.4053 -113741.5804 1245.3715 4.2652 0.0000 35124.1304 -53471.6007 307.7358 -88595.7311 -53288.0329 309.2137 -12136.7878 83.4486 454388.0815 15.8594 16.5412 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3100000 -16.6877 -4.85585 -24.826 0 0 -276.54 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3100000 -11488.3 230.263 388.177 230.263 -12312.1 221.027 408.362 210.213 -12916.9 GPRESSURE: 3100000 574.415 95.9697 395.846 45.9524 304.118 46.4831 295.818 -100.585 -832.734 PRESSAVG: 3100000 766.191 53.8253 53.3476 53.8253 158.611 54.2739 70.722 44.9478 -1040.28 GPRESSAVG: 3100000 775.881 49.6698 53.4744 49.5837 160.376 55.1505 70.9315 49.8836 -1037.26 TIMING: 3100000 CPU: 42232.7, 0.0230299/step Wall: 42232.7, 0.0230299/step, 26.6059 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100000 6391.0302 12326.7389 5009.1625 254.1931 -113529.7217 1155.6522 3.7932 0.0000 35011.8520 -53377.2997 306.7521 -88389.1517 -53198.9704 308.1956 -12239.0801 15.2663 455217.2330 -38.4932 -33.6672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100000 WRITING COORDINATES TO DCD FILE AT STEP 3100000 WRITING COORDINATES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART VELOCITIES SMD 3100100 -16.5724 -4.72275 -25.3041 0 0 -110.77 PRESSURE: 3100100 -11114.8 -108.661 -612.605 -108.661 -12415.1 70.9283 -604.184 60.4262 -13241 GPRESSURE: 3100100 1124.98 -83.8149 -402.199 -148.651 228.712 -8.95199 -455.211 56.515 -1043.5 PRESSAVG: 3100100 857.506 48.3526 121.414 48.3526 175.882 15.0293 137.854 4.90518 -1015.17 GPRESSAVG: 3100100 847.532 43.0242 132.358 53.9147 181.427 19.8471 140.508 4.33627 -1017.21 ENERGY: 3100100 6399.3406 12322.8820 5026.8426 231.4705 -113521.0597 1185.6538 2.6674 0.0000 34974.5172 -53377.6854 306.4250 -88352.2027 -53204.4735 308.2232 -12256.9804 103.4004 454839.8359 6.0730 3.9162 SMD 3100200 -16.0647 -4.74077 -25.4205 0 0 -70.6896 PRESSURE: 3100200 -12312.7 -70.9695 -104.756 -70.9695 -12530.6 65.5297 -99.7483 57.7559 -13615.9 GPRESSURE: 3100200 324.97 28.1765 -70.3873 -237.38 36.5164 76.7625 39.2192 83.525 -1578.71 PRESSAVG: 3100200 712.948 52.4996 94.5502 52.4996 239.2 -132.608 99.0524 -142.307 -1021.73 GPRESSAVG: 3100200 713.03 55.2189 78.4215 47.4669 228.936 -134.323 92.6822 -148.251 -1025.32 ENERGY: 3100200 6311.0220 12336.8391 4986.2070 244.6839 -113233.4673 933.0317 3.2299 0.0000 35038.5763 -53379.8776 306.9862 -88418.4539 -53195.9612 308.1566 -12819.6968 -405.7424 455376.3509 -23.1944 -27.7849 SMD 3100300 -15.7654 -5.06114 -25.5164 0 0 -37.7397 PRESSURE: 3100300 -12199.3 347.892 93.9523 347.892 -12720 -357.467 96.2986 -361.834 -13235.3 GPRESSURE: 3100300 364.007 115.3 200.752 21.443 112.558 -438.263 122.029 -279.835 -1157.06 PRESSAVG: 3100300 801.798 74.8381 56.5806 74.8381 164.445 -13.5102 61.8603 -20.0161 -856.818 GPRESSAVG: 3100300 799.202 71.5522 59.5129 80.6352 172.607 -16.6408 74.728 -12.7554 -858.813 ENERGY: 3100300 6303.1741 12360.5214 4972.9197 254.0920 -113803.4660 1360.7040 2.8366 0.0000 35121.7384 -53427.4796 307.7148 -88549.2181 -53233.8678 308.0295 -12718.2326 -226.8317 455731.8024 36.4751 37.6653 SMD 3100400 -16.0775 -5.3516 -25.0736 0 0 -191.909 PRESSURE: 3100400 -10732.7 -59.9171 350.063 -59.9171 -12257.6 56.44 349.028 52.1305 -12902.6 GPRESSURE: 3100400 1267.24 -199.864 362.244 -209.824 301.646 96.8062 95.0905 173.414 -798.018 PRESSAVG: 3100400 874.691 90.4618 83.1231 90.4618 176.363 -107 81.8156 -117.436 -980.768 GPRESSAVG: 3100400 873.6 95.4588 85.4072 85.8055 170.201 -102.199 72.5351 -125.324 -977.788 ENERGY: 3100400 6398.5565 12181.6099 4969.1175 225.9145 -113788.2574 1398.0465 2.4652 0.0000 35134.2326 -53478.3146 307.8243 -88612.5472 -53289.0383 308.4085 -11964.3095 256.9545 455918.4685 23.4285 22.0043 SMD 3100500 -15.9494 -5.38842 -25.3045 0 0 -112.023 PRESSURE: 3100500 -11641.2 -177.61 -309.772 -177.61 -12417.9 4.774 -306.584 4.1212 -12692.2 GPRESSURE: 3100500 685.823 -367.951 -185.705 -186.843 104.001 29.35 -145.676 87.8631 -944.383 PRESSAVG: 3100500 759.111 41.176 27.1521 41.176 128.608 21.2348 28.4748 19.0515 -934.398 GPRESSAVG: 3100500 759.653 42.0631 32.6398 35.4949 122.593 20.0147 30.6377 23.9141 -934.647 ENERGY: 3100500 6321.6136 12297.6520 4996.4591 259.0150 -113803.3839 1324.4351 1.7710 0.0000 35072.3378 -53530.1001 307.2820 -88602.4379 -53346.5273 308.0007 -12250.4153 -51.5197 455448.0423 -15.5598 -17.4672 SMD 3100600 -15.9413 -5.07189 -25.2544 0 0 -129.793 PRESSURE: 3100600 -11102 256.763 -29.4366 256.763 -12253.4 -267.24 -33.6107 -260.056 -12155.2 GPRESSURE: 3100600 1149.63 199.349 331.6 153.799 350.341 -102.832 182.096 2.31316 -239.451 PRESSAVG: 3100600 819.452 40.7082 -22.8768 40.7082 141.725 -22.5143 -24.2828 -16.9598 -974.805 GPRESSAVG: 3100600 822.803 40.564 -33.4613 41.7039 154.847 -22.7304 -26.6277 -20.3321 -976.916 ENERGY: 3100600 6331.2082 12298.0681 4992.1689 262.5026 -113940.0659 1336.3048 2.4691 0.0000 35170.4209 -53546.9233 308.1414 -88717.3442 -53366.3234 307.6487 -11836.8299 420.1747 454980.3969 -4.5426 0.2444 SMD 3100700 -15.9954 -4.98243 -25.6768 0 -0 16.5983 PRESSURE: 3100700 -11262.1 -224.838 -239.829 -224.838 -12271.9 -185.942 -247.843 -187.673 -13006.1 GPRESSURE: 3100700 720.05 53.534 -116.473 -308.321 62.6929 -1.57971 -188.523 -29.7066 -896.528 PRESSAVG: 3100700 820.257 47.929 -59.8693 47.929 221.162 -61.2792 -66.9859 -58.0131 -1088.65 GPRESSAVG: 3100700 821.357 49.8887 -49.0916 53.1184 214.78 -56.9646 -64.8172 -53.6209 -1082.76 ENERGY: 3100700 6379.8205 12356.5888 4935.2786 264.5924 -113857.0285 1362.9981 2.5046 0.0000 35045.9335 -53509.3119 307.0507 -88555.2454 -53323.8694 308.1139 -12180.0338 -37.9285 455060.4438 -15.7431 -15.5392 SMD 3100800 -15.8565 -4.87524 -25.5824 0 0 -16.5339 PRESSURE: 3100800 -11426.4 187.84 -68.4066 187.84 -12545.1 -240.637 -77.5973 -238.156 -12763.7 GPRESSURE: 3100800 827.202 112.785 5.30495 53.1482 233.593 25.698 -55.2144 0.0190601 -640.42 PRESSAVG: 3100800 795.968 69.1292 44.1116 69.1292 201.108 -37.567 36.839 -36.0674 -951.731 GPRESSAVG: 3100800 798.704 59.0258 44.5929 70.8076 196.273 -39.8626 29.6384 -45.197 -955.484 ENERGY: 3100800 6457.8905 12110.8753 4944.7100 236.7176 -113657.9065 1371.6998 1.7615 0.0000 34975.9155 -53558.3363 306.4372 -88534.2518 -53381.4394 307.6376 -12245.0481 140.1252 455789.4291 15.1147 13.1644 SMD 3100900 -16.0442 -5.31202 -25.2788 0 0 -122.365 PRESSURE: 3100900 -11882.9 -122.128 33.1065 -122.128 -12513.9 136.42 23.1268 129.302 -12881.7 GPRESSURE: 3100900 383.523 26.4481 -26.8061 -10.125 0.854648 47.3913 -106.641 177.101 -783.621 PRESSAVG: 3100900 730.174 130.145 2.38307 130.145 283.059 -21.5464 -6.06013 -27.6507 -937.16 GPRESSAVG: 3100900 728.762 130.692 5.08756 125.946 286.709 -26.6282 -1.14615 -15.8751 -932.946 ENERGY: 3100900 6464.2784 12279.9835 4979.4680 255.9134 -113802.6629 1223.3942 1.7604 0.0000 35142.9302 -53454.9348 307.9005 -88597.8650 -53268.8962 308.0404 -12426.1900 -133.0810 455415.5972 25.3577 27.5083 SMD 3101000 -15.6528 -5.22906 -24.9565 0 0 -234.676 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3101000 -11259.6 -7.10571 -194.051 -7.10571 -12063.9 -273.25 -201.553 -276.571 -12569.7 GPRESSURE: 3101000 997.297 -131.746 136.816 -81.1657 44.9177 -66.0406 -11.1372 -70.5952 -512.13 PRESSAVG: 3101000 682.09 79.1642 10.6073 79.1642 148.7 17.6527 0.824038 14.0744 -931.368 GPRESSAVG: 3101000 682.883 85.5035 5.09291 74.4306 135.878 18.7378 -0.0819714 23.8322 -931.772 TIMING: 3101000 CPU: 42255.6, 0.0229913/step Wall: 42255.6, 0.0229913/step, 26.5549 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3101000 6405.8917 12305.5071 5038.4830 252.2295 -113851.7321 1485.3739 2.2995 0.0000 34943.3796 -53418.5678 306.1522 -88361.9474 -53238.8339 308.2345 -11964.4176 176.6948 455299.1155 -33.5260 -37.6705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3101000 WRITING COORDINATES TO DCD FILE AT STEP 3101000 WRITING COORDINATES TO RESTART FILE AT STEP 3101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3101000 FINISHED WRITING RESTART VELOCITIES SMD 3101100 -15.5972 -5.44978 -25.2609 0 0 -129.262 PRESSURE: 3101100 -11605.6 67.967 -273.06 67.967 -12018.7 -105.595 -284.473 -104.213 -13221.6 GPRESSURE: 3101100 700.395 -127.795 -96.7249 94.199 -140.964 12.253 -34.9825 41.48 -901.904 PRESSAVG: 3101100 676.808 -6.2902 47.7877 -6.2902 141.11 -68.3329 38.8307 -67.4254 -812.399 GPRESSAVG: 3101100 670.888 -0.00768762 57.5188 2.29834 147.49 -57.7825 43.0655 -83.4702 -811.09 ENERGY: 3101100 6274.5427 12282.4577 4971.1036 249.1797 -113752.9807 1233.0619 1.7438 0.0000 35240.4835 -53500.4078 308.7552 -88740.8913 -53313.0589 307.8068 -12281.9814 -114.1577 455886.5238 1.8396 2.4295 SMD 3101200 -15.5035 -5.45212 -25.5586 0 0 -26.2006 PRESSURE: 3101200 -11711.9 -121.247 -371.977 -121.247 -11962.9 63.8276 -388.508 66.0602 -13041.4 GPRESSURE: 3101200 791.663 -17.8571 -188.169 -35.8974 91.1648 -41.8067 -227.594 6.50541 -936.509 PRESSAVG: 3101200 712.867 47.4883 11.9162 47.4883 166.406 0.586133 -3.61163 1.37973 -957.864 GPRESSAVG: 3101200 719.232 45.6844 3.42223 45.9396 173.461 -1.95645 -2.64017 -0.777359 -952.794 ENERGY: 3101200 6396.0926 12254.3541 4965.3340 242.8742 -113992.1758 1407.8080 2.2682 0.0000 35236.1587 -53487.2859 308.7173 -88723.4446 -53300.3142 308.2570 -12238.7201 -17.8939 455256.2755 -26.1967 -20.0333 SMD 3101300 -15.1955 -5.53853 -25.5389 0 0 -33.3925 PRESSURE: 3101300 -11638.7 -139.587 -244.795 -139.587 -11857.2 -163.019 -256.588 -149.34 -12670.3 GPRESSURE: 3101300 904.698 36.9324 -72.44 -74.9892 42.2798 48.36 -177.769 146.015 -657.43 PRESSAVG: 3101300 786.079 51.4654 -2.62709 51.4654 205.638 -3.03788 -16.3859 4.86191 -902.254 GPRESSAVG: 3101300 783.958 46.4544 -2.07967 50.3253 211.723 -14.1598 -21.5118 12.2969 -913.449 ENERGY: 3101300 6366.9037 12437.2194 4932.7187 233.1347 -113935.9780 1395.4133 3.0387 0.0000 35026.1809 -53541.3685 306.8776 -88567.5495 -53361.3897 308.3388 -12055.3927 96.5158 454638.1652 29.8209 27.4108 SMD 3101400 -15.29 -5.71336 -25.1129 0 0 -181.73 PRESSURE: 3101400 -11955.7 -64.03 79.8404 -64.03 -12188.2 -149.914 79.2205 -129.397 -13156.7 GPRESSURE: 3101400 380.514 17.529 89.4651 -48.4545 37.796 -133.539 101.184 -71.9288 -975.771 PRESSAVG: 3101400 708.235 10.5441 -36.8941 10.5441 112.459 49.098 -40.8042 65.3954 -829.306 GPRESSAVG: 3101400 718.768 10.6459 -34.7364 12.1269 102.719 64.209 -39.4737 56.1068 -826.701 ENERGY: 3101400 6249.4686 12361.9124 4909.2959 259.6744 -113789.5217 1181.0218 2.5744 0.0000 35271.7957 -53553.7787 309.0295 -88825.5743 -53359.7971 308.6967 -12433.5588 -185.8203 455050.8031 -2.8708 -1.7378 SMD 3101500 -15.1097 -5.87616 -25.1514 0 0 -168.706 PRESSURE: 3101500 -11415.4 168.299 40.8336 168.299 -11915 -27.8746 40.2313 -4.42539 -13107.4 GPRESSURE: 3101500 656.385 88.4096 290.614 96.2206 228.731 46.93 78.6452 -18.918 -952.264 PRESSAVG: 3101500 754.838 68.2156 -8.93111 68.2156 95.0333 -61.2071 -7.96316 -41.2167 -911.873 GPRESSAVG: 3101500 747.926 65.7236 -2.10413 61.4454 101.634 -66.5864 -13.496 -38.1408 -912.458 ENERGY: 3101500 6315.6603 12315.6880 5011.5498 247.7058 -113685.9882 1128.9882 2.9945 0.0000 35132.9188 -53530.4828 307.8128 -88663.4015 -53342.2753 307.8021 -12145.9207 -22.3827 454542.6145 -20.6673 -20.9659 SMD 3101600 -15.1209 -5.71001 -25.3153 0 0 -112.111 PRESSURE: 3101600 -11538.7 131.523 15.4853 131.523 -11892.3 -14.1679 13.8795 5.69919 -13310.1 GPRESSURE: 3101600 833.166 1.16785 132.647 82.6801 456.908 -87.6924 -75.8777 -107.579 -876.817 PRESSAVG: 3101600 733.722 64.4507 48.4553 64.4507 268.058 41.6479 47.1576 63.7566 -929.239 GPRESSAVG: 3101600 734.548 64.9143 37.3073 54.8487 263.377 41.0869 54.4301 54.0946 -919.872 ENERGY: 3101600 6386.1043 12278.8158 4962.8329 254.5335 -113848.2163 1320.3792 2.2237 0.0000 35131.4867 -53511.8402 307.8002 -88643.3269 -53324.4880 307.6643 -12247.0407 137.7524 455185.3800 24.1804 26.0177 SMD 3101700 -15.1034 -5.62684 -25.6019 0 0 -12.8782 PRESSURE: 3101700 -11705.7 -181.133 55.8854 -181.133 -12702 115.095 51.7636 133.663 -12972.8 GPRESSURE: 3101700 902.488 -112.599 268.18 -25.6677 121.517 182.221 309.432 109.453 -755.442 PRESSAVG: 3101700 789.142 95.3632 -18.0022 95.3632 269.263 21.4993 -21.0804 39.7116 -1021.03 GPRESSAVG: 3101700 794.237 98.8636 -6.97767 108.334 264.982 26.3024 -32.2171 42.3265 -1021.42 ENERGY: 3101700 6403.3000 12298.2943 4942.4601 238.4072 -113740.5509 1446.9358 1.3647 0.0000 34915.8798 -53493.9090 305.9112 -88409.7888 -53317.1208 307.4739 -12460.1480 89.5211 455905.0584 12.4590 12.6007 SMD 3101800 -15.1249 -5.30049 -25.3939 0 0 -85.5038 PRESSURE: 3101800 -11524.7 88.4331 -263.999 88.4331 -12426.9 -86.8842 -264.869 -77.0093 -12409.5 GPRESSURE: 3101800 1034.47 52.0707 -37.3312 58.9533 284.93 -252.173 -288.282 -118.294 -245.419 PRESSAVG: 3101800 760.491 47.38 14.6682 47.38 160.66 72.5738 13.3373 89.9473 -978.709 GPRESSAVG: 3101800 750.042 46.4145 -1.80494 54.703 158.427 68.3348 16.1739 86.2584 -978.638 ENERGY: 3101800 6449.0469 12327.7847 4922.4115 228.6020 -113826.6221 1318.5516 1.0561 0.0000 35192.7344 -53386.4349 308.3369 -88579.1693 -53217.3489 308.7359 -12120.3785 357.9933 455552.7516 -19.1860 -23.3897 SMD 3101900 -15.1609 -5.60248 -25.3736 0 0 -92.8797 PRESSURE: 3101900 -12332.9 120.906 -147.177 120.906 -12559.2 286.851 -150.957 281.492 -13704.4 GPRESSURE: 3101900 -71.3338 145.136 41.86 212.007 -375 -14.8347 123.408 167.627 -1630.96 PRESSAVG: 3101900 655.362 78.938 -18.0618 78.938 294.321 -70.0856 -19.6404 -67.8628 -864.577 GPRESSAVG: 3101900 660.542 84.4078 -10.3088 66.9016 289.328 -72.9422 -21.798 -50.3144 -876.109 ENERGY: 3101900 6521.8083 12325.2661 4921.4023 245.7732 -113665.7775 1036.6815 1.7802 0.0000 35205.0324 -53408.0335 308.4446 -88613.0659 -53224.3229 309.7052 -12865.5122 -692.4309 455963.9086 28.3688 24.5870 SMD 3102000 -15.5243 -5.66658 -25.036 0 0 -210.519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3102000 -11511.4 -113.773 -1.41041 -113.773 -12147.2 252.795 4.74945 247.682 -13040.8 GPRESSURE: 3102000 609.79 67.1129 -7.97812 -87.1569 84.0403 -21.7704 72.8266 31.8415 -1054.82 PRESSAVG: 3102000 816.757 37.5787 34.5683 37.5787 209.564 -50.4726 33.7572 -56.7813 -1050.43 GPRESSAVG: 3102000 817.196 30.0085 28.5161 48.958 212.485 -45.0755 48.6556 -65.8257 -1042.96 TIMING: 3102000 CPU: 42278.6, 0.0229696/step Wall: 42278.6, 0.0229696/step, 26.5235 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3102000 6291.0604 12195.7657 4993.9334 242.4927 -113667.6255 1266.3698 1.2372 0.0000 35227.6441 -53449.1222 308.6427 -88676.7662 -53262.6546 309.0202 -12233.1151 -120.3290 455725.0975 -8.0369 -4.4250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3102000 WRITING COORDINATES TO DCD FILE AT STEP 3102000 WRITING COORDINATES TO RESTART FILE AT STEP 3102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3102000 FINISHED WRITING RESTART VELOCITIES SMD 3102100 -15.4452 -5.64459 -25.4072 0 0 -81.9229 PRESSURE: 3102100 -11638.4 -38.6826 180.708 -38.6826 -12424 79.6678 181.478 85.8668 -13104.5 GPRESSURE: 3102100 507.324 71.6337 30.5317 -60.4098 -302.743 -85.4908 67.4348 -107.188 -1302.26 PRESSAVG: 3102100 818.795 72.2261 26.364 72.2261 245.228 52.1903 28.3029 51.3565 -1017.75 GPRESSAVG: 3102100 816.327 78.2339 25.1521 68.9757 249.444 46.1759 20.4077 50.0978 -1019.5 ENERGY: 3102100 6364.0900 12172.8006 4974.8057 241.9141 -113483.3941 1220.1762 1.3664 0.0000 35088.7709 -53419.4701 307.4260 -88508.2410 -53230.8487 307.9060 -12388.9356 -365.8937 456893.9324 15.4252 15.4230 SMD 3102200 -15.6811 -5.55345 -25.2815 0 0 -125.947 PRESSURE: 3102200 -10401.9 -213.863 -128.647 -213.863 -11551.3 220.024 -136.392 223.536 -12917.1 GPRESSURE: 3102200 1690.13 40.6495 17.5292 -0.880057 479.23 36.5503 86.5444 173.122 -682.921 PRESSAVG: 3102200 755.576 31.0768 11.3721 31.0768 295.289 30.0946 6.30136 29.2983 -1089.33 GPRESSAVG: 3102200 767.733 31.1266 19.7968 30.6106 293.107 30.4486 0.0825753 32.2825 -1088.15 ENERGY: 3102200 6293.2451 12208.5430 4979.5267 248.6392 -114006.5860 1604.4909 1.0575 0.0000 35242.2454 -53428.8383 308.7706 -88671.0837 -53240.2945 307.9089 -11623.4379 495.4810 455223.0878 -12.8202 -9.1022 SMD 3102300 -15.6309 -5.14685 -25.0963 0 0 -190.602 PRESSURE: 3102300 -10861.6 -165.008 18.8888 -165.008 -11830.3 -146.674 16.7325 -135.622 -12602.7 GPRESSURE: 3102300 1324.41 205.848 223.146 4.24303 465.823 -148.385 167.647 -82.742 -366.72 PRESSAVG: 3102300 836.779 1.24757 47.5985 1.24757 223.746 25.043 45.0878 35.3577 -1143.16 GPRESSAVG: 3102300 826.451 -5.73194 46.8009 -4.21004 238.229 25.3206 62.2067 38.4692 -1132.15 ENERGY: 3102300 6314.8107 12320.1579 4965.5256 248.7942 -113845.3642 1408.7638 1.4770 0.0000 35156.0995 -53429.7356 308.0159 -88585.8351 -53241.1949 308.4002 -11764.8670 474.5057 456389.1445 -27.5433 -22.4913 SMD 3102400 -15.6658 -5.31154 -25.2612 0 0 -133.661 PRESSURE: 3102400 -11704.2 325.832 298.81 325.832 -12732.8 -32.9207 290.898 -28.4357 -13850.4 GPRESSURE: 3102400 489.601 655.552 362.743 380.558 -137.164 9.78762 442.422 1.72735 -1553.42 PRESSAVG: 3102400 907.859 99.6067 93.2638 99.6067 168.995 3.57818 86.8531 11.3124 -1019.79 GPRESSAVG: 3102400 909.26 103.865 95.7618 113.764 163.892 2.09166 84.1414 11.8592 -1021.91 ENERGY: 3102400 6466.8171 12394.5297 5036.1035 252.9316 -113576.6892 1114.7245 2.2776 0.0000 34923.7506 -53385.5547 305.9802 -88309.3053 -53208.5453 309.0136 -12762.4441 -400.3282 456017.2226 19.0216 17.0806 SMD 3102500 -15.4388 -5.96818 -25.2438 0 0 -140.076 PRESSURE: 3102500 -11214.3 -192.221 162.412 -192.221 -12105.5 325.063 161.674 336.6 -13571.2 GPRESSURE: 3102500 1338.86 -92.6561 -48.8526 42.1584 770.488 85.0217 26.3817 83.3194 -1014.85 PRESSAVG: 3102500 869.635 106.204 176.071 106.204 331.792 16.3856 170.702 24.6991 -1177.18 GPRESSAVG: 3102500 874.512 103.981 164.425 103.686 325.392 9.27783 156.113 24.9208 -1186.2 ENERGY: 3102500 6371.5693 12296.0134 4966.1121 252.6369 -113832.0221 1268.8750 1.4566 0.0000 35257.3549 -53418.0039 308.9030 -88675.3588 -53236.0424 308.5753 -12296.9849 364.8326 454987.7282 8.0826 4.5676 SMD 3102600 -15.5688 -5.96229 -25.295 0 0 -122.63 PRESSURE: 3102600 -11500.6 166.765 -103.726 166.765 -12440.4 -317.3 -101.994 -312.668 -13699 GPRESSURE: 3102600 763.349 188.001 -216.467 144.217 33.3141 -265.516 96.769 -166.173 -1320.87 PRESSAVG: 3102600 958.465 117.207 120.952 117.207 276.94 -24.8905 120.853 -11.9726 -1196.59 GPRESSAVG: 3102600 951.521 110.691 132.599 108.229 275.281 -12.6167 120.799 -15.7514 -1198.06 ENERGY: 3102600 6490.0164 12354.0553 4926.3439 249.9791 -113675.6576 1167.2364 1.6713 0.0000 35221.2791 -53265.0762 308.5869 -88486.3553 -53079.4768 308.6156 -12546.6596 -174.7368 455178.2166 12.9391 9.5803 SMD 3102700 -15.6907 -5.54514 -25.1111 0 0 -186.881 PRESSURE: 3102700 -11273 -145.976 112.897 -145.976 -11772.6 287.193 108.183 290.533 -13534.1 GPRESSURE: 3102700 703.617 -33.4117 107.923 1.70444 231.516 91.8577 53.2135 93.5347 -1462.33 PRESSAVG: 3102700 839.909 18.7737 78.5446 18.7737 301.066 -20.888 79.0177 -15.1713 -1098.84 GPRESSAVG: 3102700 838.799 29.3912 74.559 17.98 300.455 -23.2669 88.3501 -11.6185 -1104.99 ENERGY: 3102700 6421.4383 12272.9858 4979.5069 262.6860 -113399.3922 1051.1666 2.7671 0.0000 35079.0262 -53329.8154 307.3406 -88408.8416 -53143.1762 308.8853 -12193.2473 -175.7318 454794.0641 14.0452 11.4209 SMD 3102800 -15.8859 -5.76214 -25.0516 0 0 -207.892 PRESSURE: 3102800 -11248.9 572.455 -79.6414 572.455 -11929.9 49.1285 -75.6947 57.6407 -13639.5 GPRESSURE: 3102800 644.002 164.055 -112.372 57.8834 65.2836 182.989 -96.9074 151.903 -1486.5 PRESSAVG: 3102800 856.208 140.714 59.149 140.714 207.6 32.279 57.0827 37.055 -1050.45 GPRESSAVG: 3102800 854.775 132.537 59.1331 141.817 203.435 34.4364 65.9001 37.991 -1042.34 ENERGY: 3102800 6340.8360 12290.5394 4986.0643 257.9173 -113641.3123 1199.8627 2.4578 0.0000 35115.0065 -53448.6284 307.6558 -88563.6348 -53268.2471 308.5949 -12272.7658 -259.0704 454499.1344 4.4522 5.2896 SMD 3102900 -15.8023 -5.61723 -25.1876 0 0 -160.992 PRESSURE: 3102900 -11124.5 757.759 -262.158 757.759 -11934.4 -59.2786 -260.536 -51.1504 -13070.8 GPRESSURE: 3102900 788.419 182.917 -288.132 107.505 68.7487 158.163 -308.54 208.48 -1124.45 PRESSAVG: 3102900 758.666 133.012 50.4116 133.012 223.509 67.9173 53.7046 77.769 -992.911 GPRESSAVG: 3102900 760.967 138.285 56.0247 118.082 238.687 77.9323 44.4709 69.6857 -987.344 ENERGY: 3102900 6338.0901 12256.5053 4967.5959 261.0192 -113705.5309 1330.1856 2.3431 0.0000 35150.4874 -53399.3043 307.9667 -88549.7917 -53213.0576 308.8295 -12043.2232 -89.0948 454466.5587 -3.5788 4.1033 SMD 3103000 -15.6845 -5.41498 -25.1231 0 0 -183.753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3103000 -11897.5 232.542 -345.628 232.542 -11945.2 -118.221 -338.498 -100.33 -13626.4 GPRESSURE: 3103000 744.528 209.132 -231.739 147.232 226.158 52.4454 -171.813 78.8615 -1469.01 PRESSAVG: 3103000 768.984 143.938 22.3918 143.938 279.682 63.6446 29.6663 79.2888 -1067.22 GPRESSAVG: 3103000 778.702 146.329 8.95829 153.491 276.535 54.9481 26.7453 86.4272 -1069.92 TIMING: 3103000 CPU: 42301.7, 0.0231175/step Wall: 42301.7, 0.0231175/step, 26.6879 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3103000 6450.7430 12214.3037 4975.0367 242.6105 -113695.1043 1197.4824 2.9243 0.0000 35242.3690 -53369.6346 308.7717 -88612.0036 -53184.3028 308.8696 -12489.6909 -166.1077 455587.0961 -6.1851 -4.8932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3103000 WRITING COORDINATES TO DCD FILE AT STEP 3103000 WRITING COORDINATES TO RESTART FILE AT STEP 3103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3103000 FINISHED WRITING RESTART VELOCITIES SMD 3103100 -15.8797 -5.82055 -25.1895 0 0 -161.01 PRESSURE: 3103100 -11893.9 153.91 -39.1786 153.91 -12307.5 280.212 -31.2382 299.51 -13503.6 GPRESSURE: 3103100 637.01 14.2391 91.9013 -26.2062 197.647 404.847 220.189 39.5924 -1078.42 PRESSAVG: 3103100 751.676 160.653 35.8555 160.653 353.74 57.6835 42.1195 75.0183 -1154.55 GPRESSAVG: 3103100 749.147 155.365 41.0699 167.217 360.662 53.8677 46.8716 74.2214 -1150.96 ENERGY: 3103100 6547.2249 12218.4486 5011.0738 234.4353 -113812.3156 1415.4528 1.8140 0.0000 34994.8904 -53388.9757 306.6035 -88383.8662 -53213.5484 308.7382 -12568.3473 -81.2557 453653.1471 -16.3788 -13.7167 SMD 3103200 -15.8422 -5.67663 -25.4649 0 0 -65.7086 PRESSURE: 3103200 -11971.6 632.646 348.356 632.646 -12088.2 10.449 348.65 33.4443 -13558.2 GPRESSURE: 3103200 732.417 544.665 251.756 335.367 259.186 137.359 351.476 127.731 -1232.22 PRESSAVG: 3103200 759.301 276.653 132.24 276.653 397.981 140.24 136.977 160.71 -1120.12 GPRESSAVG: 3103200 755.181 282.009 122.818 278.54 382.409 148.69 140.996 151.697 -1117.67 ENERGY: 3103200 6411.5168 12180.5210 4985.1708 246.1444 -113637.4009 1046.0312 1.9485 0.0000 35478.9120 -53287.1562 310.8442 -88766.0682 -53107.5176 308.9080 -12539.3259 -80.2052 453767.6958 12.3888 6.6405 LDB: ============= START OF LOAD BALANCING ============== 42314 LDB: ============== END OF LOAD BALANCING =============== 42314 SMD 3103300 -15.7934 -5.71071 -25.519 0 0 -47.2626 PRESSURE: 3103300 -11538.6 310.897 -85.8938 310.897 -11976.3 535.417 -87.6732 552.213 -13573.3 GPRESSURE: 3103300 959.541 291.025 -279.542 241.498 409.44 178.817 -199.968 354.423 -1132.23 PRESSAVG: 3103300 797.064 180.633 49.1366 180.633 408.642 200.046 46.5528 219.447 -1230.52 GPRESSAVG: 3103300 785.181 178.875 51.3966 171.611 409.703 193.441 39.6599 224.05 -1237.79 ENERGY: 3103300 6368.8391 12205.6477 4972.2183 257.9685 -113667.1649 1169.0066 1.9154 0.0000 35285.2737 -53406.2956 309.1476 -88691.5693 -53223.8900 309.0414 -12362.7348 78.9169 454340.1435 -8.2713 -14.3011 LDB: ============= START OF LOAD BALANCING ============== 42316.3 LDB: TIME 42316.3 LOAD: AVG 1.50736 MAX 1.55663 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.226 LDB: TIME 42316.3 LOAD: AVG 1.50736 MAX 1.55663 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.226 LDB: ============== END OF LOAD BALANCING =============== 42316.3 SMD 3103400 -16.2098 -5.17461 -25.3928 0 0 -91.4503 PRESSURE: 3103400 -11302.3 391.475 116.572 391.475 -11845.6 448.228 115.527 457.372 -13644.1 GPRESSURE: 3103400 888.356 351.363 15.4328 299.876 530.134 204.424 -37.1012 189.661 -1252.88 PRESSAVG: 3103400 826.563 132.053 62.6531 132.053 358.484 192.318 61.9868 203.399 -1048.62 GPRESSAVG: 3103400 836.572 136.319 67.911 138.215 359.66 198.62 59.0598 199.37 -1045.27 ENERGY: 3103400 6428.2186 12199.5199 4989.7739 252.3533 -113280.0347 1075.3014 1.7991 0.0000 34936.1454 -53396.9231 306.0888 -88333.0684 -53214.7179 308.3584 -12264.0223 55.2043 454552.4127 45.4767 50.3203 SMD 3103500 -16.2047 -5.391 -25.129 0 0 -183.422 PRESSURE: 3103500 -11217.7 358.986 318.305 358.986 -11680.4 100.019 323.254 108.724 -13752.9 GPRESSURE: 3103500 435.48 307.127 289.795 245.04 67.2174 104.536 288.848 145.979 -1568.47 PRESSAVG: 3103500 825.929 95.8448 59.4126 95.8448 281.109 58.7105 60.3736 66.5975 -1164.43 GPRESSAVG: 3103500 827.728 86.6229 71.4733 102.777 277.428 55.2221 60.5985 74.5325 -1169.14 ENERGY: 3103500 6370.7432 12350.5292 5009.7488 256.3201 -113206.5354 851.4892 1.2142 0.0000 34999.3714 -53367.1193 306.6427 -88366.4908 -53182.1012 307.7876 -12216.9896 -355.2583 455543.8627 -19.1307 -21.3290 SMD 3103600 -16.0571 -5.37473 -25.2003 0 0 -159.011 PRESSURE: 3103600 -11351.2 8.44447 176.114 8.44447 -11703.6 130.111 182.671 127.595 -13758.5 GPRESSURE: 3103600 736.406 -29.8112 271.454 -76.2336 468.715 52.546 210.968 47.8257 -1474.34 PRESSAVG: 3103600 708.437 120.713 86.3633 120.713 474.528 72.9003 89.4211 79.7679 -1141.62 GPRESSAVG: 3103600 708.187 115.534 76.8364 119.385 468.457 69.5504 100.886 80.1783 -1143.94 ENERGY: 3103600 6468.1117 12230.9284 4972.3066 249.8646 -113571.9693 1230.3772 1.0550 0.0000 35003.1054 -53416.2205 306.6754 -88419.3258 -53239.4118 308.1760 -12271.1048 -89.7404 455981.1362 13.7807 10.9004 SMD 3103700 -15.8683 -5.34769 -25.4983 0 0 -55.8163 PRESSURE: 3103700 -11582.7 206.417 411.678 206.417 -11297.8 -149.852 414.935 -150.689 -12999.9 GPRESSURE: 3103700 667.513 164.244 483.871 332.378 640.347 -92.3659 345.366 -41.3736 -679.959 PRESSAVG: 3103700 835.297 89.4963 290.071 89.4963 418.768 -8.37153 295.957 -12.8602 -1157.92 GPRESSAVG: 3103700 833.485 92.3774 283.642 86.5664 425.47 -6.31386 281.008 -11.5936 -1151.12 ENERGY: 3103700 6368.8622 12088.2999 4948.3500 255.2054 -113505.8478 1204.3716 1.4348 0.0000 35251.8655 -53387.4584 308.8549 -88639.3239 -53206.2265 308.5560 -11960.1277 209.3004 455300.9332 32.0486 35.9457 SMD 3103800 -16.0643 -5.53005 -25.5314 0 0 -44.6681 PRESSURE: 3103800 -11063.7 51.9546 239.533 51.9546 -11714.8 55.3343 239.789 57.944 -13641.1 GPRESSURE: 3103800 799.414 -61.6652 130.553 254.523 291.143 -53.518 64.6531 110.569 -1216.68 PRESSAVG: 3103800 718.443 37.8737 90.6161 37.8737 362.463 -13.0657 94.1697 -13.3339 -1140.28 GPRESSAVG: 3103800 723.406 34.4595 95.9842 37.5127 356.772 -9.09102 99.4466 -10.107 -1139.34 ENERGY: 3103800 6358.3312 12138.3509 4989.0170 251.9399 -113297.5246 984.4402 1.5764 0.0000 35086.2413 -53487.6277 307.4038 -88573.8690 -53301.8304 307.8981 -12139.8727 -42.0421 455372.2189 -19.7914 -19.7208 SMD 3103900 -15.9659 -5.89806 -24.9053 0 0 -262.519 PRESSURE: 3103900 -11183.2 -6.88821 280.587 -6.88821 -11982.4 63.7148 285.001 61.5565 -13773.7 GPRESSURE: 3103900 977.83 129.118 210.631 11.7691 319.466 -15.806 61.5941 49.9534 -1359.31 PRESSAVG: 3103900 843.528 51.4556 170.782 51.4556 262.692 101.879 174.205 102.199 -1154.08 GPRESSAVG: 3103900 830.204 52.5713 171.394 58.6352 279.936 89.5953 168.916 97.9392 -1150.86 ENERGY: 3103900 6389.9137 12209.4267 4951.5010 269.7350 -113757.8408 1241.9277 1.0085 0.0000 35119.0390 -53575.2891 307.6912 -88694.3282 -53385.5153 307.5421 -12313.0926 -20.6706 455057.0978 -15.9539 -13.5721 SMD 3104000 -15.8379 -5.91342 -25.3592 0 0 -105.199 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3104000 -11214.2 311.394 117.606 311.394 -11828.2 77.887 117.488 78.3391 -13888.7 GPRESSURE: 3104000 1122.94 122.855 31.8425 148.924 432.892 194.577 -39.7362 63.5705 -1480.96 PRESSAVG: 3104000 923.006 106.461 126.356 106.461 289.03 55.5152 129.306 57.2883 -1103.51 GPRESSAVG: 3104000 941.509 107.665 125.51 106.473 278.294 63.2158 132.359 64.418 -1107.8 TIMING: 3104000 CPU: 42324.7, 0.0229859/step Wall: 42324.7, 0.0229859/step, 26.5296 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3104000 6376.5926 12191.3051 4960.8280 268.4487 -113606.6548 1210.1499 0.6393 0.0000 35118.7978 -53479.8933 307.6891 -88598.6912 -53300.4533 308.0486 -12310.3590 24.9590 454288.4914 36.1735 37.3346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3104000 WRITING COORDINATES TO DCD FILE AT STEP 3104000 WRITING COORDINATES TO RESTART FILE AT STEP 3104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3104000 FINISHED WRITING RESTART VELOCITIES SMD 3104100 -15.789 -6.0687 -24.9937 0 0 -232.506 PRESSURE: 3104100 -11299.3 32.2218 -458.242 32.2218 -12118.6 211.027 -456.122 220.709 -13631.2 GPRESSURE: 3104100 978.733 -169.455 -254.402 144.786 258.095 222.976 -475.568 298.667 -1246.66 PRESSAVG: 3104100 831.492 107.793 -49.9874 107.793 283.242 42.0868 -45.4331 44.5855 -1179.72 GPRESSAVG: 3104100 825.86 104.958 -50.9405 97.6014 277.297 42.6562 -44.5059 37.2444 -1183.84 ENERGY: 3104100 6417.4861 12231.9385 4973.2947 241.5072 -113584.5183 1078.2237 1.7794 0.0000 35201.8983 -53438.3904 308.4171 -88640.2887 -53248.0230 308.7299 -12349.6927 -3.2781 454890.5233 -21.6624 -26.8942 SMD 3104200 -15.6039 -5.75249 -25.1249 0 0 -187.271 PRESSURE: 3104200 -11065.4 -25.8665 134.097 -25.8665 -12158.5 153.105 127.782 167.57 -13662.3 GPRESSURE: 3104200 986.932 -42.1674 145.812 92.7859 258.5 196.56 -91.2966 163.075 -1294.35 PRESSAVG: 3104200 881.915 124.285 -50.6797 124.285 310.404 126.206 -50.8167 136.306 -1163.95 GPRESSAVG: 3104200 869.301 124.385 -54.5845 125.9 318.705 123.816 -43.5794 136.161 -1154.42 ENERGY: 3104200 6353.0770 12290.7960 4959.4184 259.1684 -113723.2432 1190.9648 2.8599 0.0000 35317.1278 -53349.8308 309.4267 -88666.9586 -53161.6594 308.7565 -12295.3851 -16.3058 455388.9450 9.4565 11.1947 SMD 3104300 -15.4443 -5.5439 -25.4343 0 0 -80.1373 PRESSURE: 3104300 -11576.3 48.2304 -52.5371 48.2304 -12642.8 163.913 -62.5975 187.242 -13459.2 GPRESSURE: 3104300 665.591 176.923 -82.4085 -31.6292 -300.149 52.889 -137.526 108.476 -1277.24 PRESSAVG: 3104300 923.906 154.649 -20.2054 154.649 203.062 21.5018 -28.5558 43.6854 -1104.42 GPRESSAVG: 3104300 929.251 159.151 -17.7765 161.096 204.2 21.0968 -40.9064 45.9622 -1111.89 ENERGY: 3104300 6418.3632 12204.0470 4975.7775 247.9198 -113588.8621 1193.6404 5.5763 0.0000 35215.4264 -53328.1115 308.5357 -88543.5379 -53135.7243 309.4802 -12559.4226 -303.9312 455515.3310 7.5145 7.1871 SMD 3104400 -15.9016 -5.33966 -25.4359 0 0 -79.9382 PRESSURE: 3104400 -11007.1 641.427 99.5286 641.427 -12226.8 264.39 90.9779 280.246 -13516.4 GPRESSURE: 3104400 935.23 453.395 85.9669 361.436 -3.90787 26.8196 35.0685 57.9726 -1195.82 PRESSAVG: 3104400 953.924 153.497 57.4339 153.497 110.092 54.8067 46.8762 74.4767 -1122.85 GPRESSAVG: 3104400 943.819 148.363 60.0726 151.416 112.116 65.2439 59.0031 61.4164 -1120.3 ENERGY: 3104400 6418.1738 12304.2894 5005.9761 233.6792 -113486.5434 1072.2778 3.8461 0.0000 35069.2812 -53379.0198 307.2552 -88448.3010 -53196.6735 309.1188 -12250.1209 -88.1670 455585.5614 -19.6119 -21.4534 SMD 3104500 -15.8186 -5.2746 -25.212 0 0 -158.057 PRESSURE: 3104500 -10918 459.544 145.924 459.544 -11976.7 -438.525 137.569 -430.105 -12957.9 GPRESSURE: 3104500 969.41 322.917 40.4149 164.871 35.6075 -239.699 15.0564 -142.447 -882.78 PRESSAVG: 3104500 933.939 118.134 141.336 118.134 344.257 -91.2779 131.733 -81.8159 -1176.12 GPRESSAVG: 3104500 937.819 121.353 140.698 114.129 338.588 -108.488 119.851 -62.0077 -1171.58 ENERGY: 3104500 6342.4154 12282.0982 4979.9313 262.5353 -113603.6903 1307.6587 1.9839 0.0000 35132.7046 -53294.3629 307.8109 -88427.0675 -53113.9493 308.9389 -11950.8708 40.7461 455398.8886 34.0271 34.9438 SMD 3104600 -15.9701 -5.00885 -25.173 0 0 -171.971 PRESSURE: 3104600 -11464.5 420.545 209.502 420.545 -11341.3 -155.936 208.948 -149.105 -13390.8 GPRESSURE: 3104600 880.198 293.325 -91.5534 326.494 694.115 -118.454 -14.4058 -243.732 -1062.14 PRESSAVG: 3104600 804.929 162.189 92.3987 162.189 329.423 -26.2527 88.2531 -18.6089 -1160.74 GPRESSAVG: 3104600 808.282 164.45 82.8053 171.351 343.182 -13.6238 92.889 -29.7632 -1159.24 ENERGY: 3104600 6334.7252 12155.5057 4965.1662 251.3779 -113783.6785 1462.7409 1.3119 0.0000 35254.8622 -53357.9885 308.8812 -88612.8507 -53165.3831 308.0856 -12065.5281 170.7260 455803.2873 -8.7952 -2.5922 SMD 3104700 -16.0492 -5.36956 -25.3154 0 0 -122.826 PRESSURE: 3104700 -11395.2 -35.4604 230.267 -35.4604 -12315.7 7.37466 232.483 11.394 -13273.9 GPRESSURE: 3104700 810.115 -217.938 166.808 -159.608 248.889 -129.414 204.147 94.0489 -1010.28 PRESSAVG: 3104700 731.362 226.586 116.042 226.586 355.691 -49.1079 115.76 -43.0951 -1070.52 GPRESSAVG: 3104700 737.406 220.47 120.261 226.299 351.022 -54.9677 106.98 -45.2007 -1075.1 ENERGY: 3104700 6423.9125 12229.1274 4933.8164 228.7798 -113727.1856 1280.4689 3.0624 0.0000 35259.9554 -53368.0628 308.9258 -88628.0182 -53182.0861 309.0923 -12328.2536 16.2413 455436.0393 5.5117 4.4408 SMD 3104800 -16.0606 -5.34867 -25.7383 0 -0 23.7313 PRESSURE: 3104800 -11556.8 -138.72 -169.046 -138.72 -12313.5 -45.9115 -165.068 -31.5707 -13688.1 GPRESSURE: 3104800 440.435 -99.5498 -94.7871 -71.5171 145.862 -71.0456 -0.77018 -97.8768 -1379.74 PRESSAVG: 3104800 684.652 51.647 75.49 51.647 343.571 67.7736 78.7458 77.8155 -1041.79 GPRESSAVG: 3104800 678.008 67.8381 85.7852 53.2816 333.162 72.23 81.8448 74.7951 -1044.12 ENERGY: 3104800 6478.4073 12091.4252 5004.4752 243.5718 -113562.4997 1172.2300 3.5260 0.0000 35150.9677 -53417.8966 307.9709 -88568.8643 -53234.3584 308.9326 -12519.4660 -264.4820 457050.8954 -4.5211 -10.9825 SMD 3104900 -16.0495 -5.33247 -25.1981 0 0 -164.27 PRESSURE: 3104900 -10948 -80.5632 -82.4146 -80.5632 -11926.7 -144.665 -79.5102 -120.869 -12836.1 GPRESSURE: 3104900 1082.38 2.68323 -26.4609 -57.9772 399.792 -133.99 -35.8583 -42.2832 -571.338 PRESSAVG: 3104900 821.08 67.2217 120.204 67.2217 197.749 36.1958 124.866 56.3792 -1053.62 GPRESSAVG: 3104900 823.436 68.174 110.098 53.0094 201.835 30.3222 132.313 65.95 -1052.04 ENERGY: 3104900 6395.1075 12120.9589 4987.7146 241.3487 -113589.7997 1239.0180 4.2842 0.0000 35190.9188 -53410.4492 308.3209 -88601.3680 -53225.1850 308.8258 -11903.5864 303.6105 456099.8740 -11.5979 -8.9216 SMD 3105000 -16.4554 -5.39969 -25.2378 0 0 -150.846 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3105000 -11069.5 224.206 176.786 224.206 -12111.7 19.4307 181.151 30.3215 -13534.7 GPRESSURE: 3105000 743.563 80.0775 -116.64 -162.95 163.77 -124.466 49.8493 39.8624 -1328.54 PRESSAVG: 3105000 762.496 91.5183 63.3657 91.5183 371.104 24.3998 66.1506 40.3296 -1102.09 GPRESSAVG: 3105000 758.254 81.874 65.0356 82.9663 373.742 34.1468 56.7995 32.1591 -1110.11 TIMING: 3105000 CPU: 42347.8, 0.0230571/step Wall: 42347.8, 0.0230571/step, 26.6053 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3105000 6326.1783 12200.7609 4998.5376 249.7638 -113443.2968 1019.9296 3.5564 0.0000 35203.4172 -53441.1531 308.4304 -88644.5703 -53246.3693 308.0489 -12238.6708 -140.4037 456464.9299 10.5040 7.2960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3105000 WRITING COORDINATES TO DCD FILE AT STEP 3105000 WRITING COORDINATES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART VELOCITIES SMD 3105100 -15.9576 -4.68442 -25.4834 0 0 -65.8505 PRESSURE: 3105100 -11572 -166.54 184.049 -166.54 -11901.2 254.975 171.851 249.5 -13159 GPRESSURE: 3105100 644.535 -291.213 105.784 -169.283 169.331 178.661 24.699 149.126 -770.014 PRESSAVG: 3105100 611.06 -7.40069 110.976 -7.40069 323.982 77.3633 104.409 77.0543 -983.858 GPRESSAVG: 3105100 613.544 -5.342 112.993 9.9322 321.968 62.1392 109.076 94.4895 -976.127 ENERGY: 3105100 6312.6108 12288.8267 4923.5765 266.9728 -113637.5118 1262.7773 3.6438 0.0000 35109.1163 -53469.9875 307.6042 -88579.1038 -53279.0248 308.1476 -12210.7473 14.6173 455970.1680 -16.2718 -13.5383 SMD 3105200 -16.4487 -5.09078 -25.9581 0 -0 98.6987 PRESSURE: 3105200 -11674.1 147.242 553.474 147.242 -11743.4 276.796 541.008 280.371 -13104.4 GPRESSURE: 3105200 704.433 -34.1764 79.0991 -128.923 553.725 160.158 275.871 108.406 -829.03 PRESSAVG: 3105200 664.926 -37.3477 97.388 -37.3477 374.237 -7.84144 86.3034 -4.77047 -954.871 GPRESSAVG: 3105200 674.104 -41.8307 99.2768 -33.2592 373.116 1.59597 90.6379 -17.173 -957.459 ENERGY: 3105200 6456.2183 12213.9237 4999.6677 248.6945 -114028.8028 1539.0174 3.4064 0.0000 35087.1583 -53480.7165 307.4119 -88567.8748 -53303.7630 307.9375 -12173.9854 143.0428 454691.3812 28.0975 29.9204 SMD 3105300 -16.0112 -4.94298 -25.5658 0 0 -37.9438 PRESSURE: 3105300 -11677.5 -91.8951 529.029 -91.8951 -12235.6 48.5353 526.322 56.0512 -13154.5 GPRESSURE: 3105300 571.426 -95.271 192.422 -60.1495 275.405 91.2534 236.638 -24.3295 -860.265 PRESSAVG: 3105300 775.531 -7.72027 121.876 -7.72027 295.076 56.6945 115.794 59.4917 -1095.27 GPRESSAVG: 3105300 766.236 -2.81174 114.636 -8.23846 294.113 58.5287 117.1 68.4162 -1091.44 ENERGY: 3105300 6402.5742 12252.1807 4976.6325 238.7284 -113649.2215 1290.7237 2.8081 0.0000 35105.7352 -53379.8388 307.5746 -88485.5740 -53193.1258 307.6826 -12355.8255 -4.4781 454365.9330 -8.2226 -10.3636 SMD 3105400 -16.2015 -5.69833 -25.4719 0 0 -70.8907 PRESSURE: 3105400 -12007.1 7.47153 293.938 7.47153 -11835.9 -29.5863 294.372 -28.6191 -13359.9 GPRESSURE: 3105400 386.728 135.659 118.112 -82.767 328.562 181.548 100.42 -10.8085 -1027.26 PRESSAVG: 3105400 831.187 24.2761 116.877 24.2761 277.404 95.186 115.86 99.0628 -1099.06 GPRESSAVG: 3105400 836.169 21.6687 122.886 18.0951 280.165 87.5812 122.568 101.762 -1100.25 ENERGY: 3105400 6353.8960 12203.4387 5037.7209 283.3415 -113491.7395 1185.3604 1.4904 0.0000 35079.8803 -53346.6112 307.3481 -88426.4915 -53160.9959 308.1125 -12400.9800 -103.9899 454511.1350 3.1773 5.3604 SMD 3105500 -16.119 -5.47363 -25.1528 0 0 -182.102 PRESSURE: 3105500 -11615.8 180.546 348.131 180.546 -11986.4 -20.8251 349.548 -21.9231 -13708.7 GPRESSURE: 3105500 677.508 202.852 266.452 266.921 370.843 134.295 52.149 103.998 -1142.16 PRESSAVG: 3105500 858.095 119.335 89.6181 119.335 216.905 119.419 90.6832 119.192 -1116.48 GPRESSAVG: 3105500 849.311 118.027 84.6088 122.328 216.306 125.088 84.3398 105.655 -1110.15 ENERGY: 3105500 6344.5042 12194.8037 5034.3435 260.4741 -113687.5089 1246.5338 2.0071 0.0000 35127.3084 -53477.5341 307.7636 -88604.8425 -53291.3287 308.3976 -12436.9640 -31.2705 454336.1569 -13.8250 -14.8444 SMD 3105600 -16.2075 -5.23612 -25.585 0 0 -32.303 PRESSURE: 3105600 -11694.8 236.115 351.467 236.115 -11651.9 -431.028 351.811 -434.891 -13847.5 GPRESSURE: 3105600 1020.26 49.4798 195.87 103.373 526.669 -118.08 190.123 -52.8994 -1176.63 PRESSAVG: 3105600 879.278 60.8479 158.338 60.8479 411.632 -33.4778 159.778 -36.2618 -1272.62 GPRESSAVG: 3105600 884.242 57.8981 157.697 62.4867 404.575 -33.4236 169.244 -33.1354 -1279.78 ENERGY: 3105600 6351.2678 12236.9600 4929.1959 246.9859 -113579.1677 1233.6885 1.9358 0.0000 35095.7123 -53483.4216 307.4868 -88579.1339 -53300.3105 307.7139 -12398.0936 123.4327 454424.1244 6.0968 3.0115 SMD 3105700 -16.0681 -5.31253 -25.1759 0 0 -174.773 PRESSURE: 3105700 -10800.7 369.799 508.867 369.799 -11063.6 -92.001 510.042 -89.4695 -13136.2 GPRESSURE: 3105700 1484.63 256.939 145.432 221.506 957.918 63.2884 271.743 -68.3158 -673.892 PRESSAVG: 3105700 801.627 195.693 121.872 195.693 486.244 52.6868 123.268 52.7748 -1194.98 GPRESSAVG: 3105700 798.442 194.913 127.763 188.472 489.763 52.0291 114.501 59.9454 -1192.18 ENERGY: 3105700 6265.4688 12203.9555 4992.6914 251.5818 -114027.3178 1693.5078 1.7740 0.0000 35140.7639 -53477.5747 307.8815 -88618.3386 -53290.8135 308.2557 -11666.8429 589.5515 454185.5242 30.9647 32.0089 SMD 3105800 -15.644 -5.85848 -25.1678 0 0 -177.919 PRESSURE: 3105800 -11099.6 194.117 308.416 194.117 -11466.7 85.2343 306.409 95.7649 -13864.9 GPRESSURE: 3105800 1053.06 117.155 70.0651 125.281 612.413 11.9188 201.696 -137.991 -1526.86 PRESSAVG: 3105800 776.87 110.334 190.727 110.334 385.593 22.4922 189.73 28.4479 -1273.19 GPRESSAVG: 3105800 790.879 114.949 193.387 113.093 381.803 20.7665 188.269 22.5508 -1277.89 ENERGY: 3105800 6428.5147 12300.9612 4916.6233 242.1647 -113830.9140 1320.9185 2.4874 0.0000 35164.6869 -53454.5573 308.0911 -88619.2442 -53269.7549 308.0603 -12143.7468 46.2054 455308.3397 -36.9089 -35.0679 SMD 3105900 -15.8505 -5.74886 -25.0493 0 0 -219.439 PRESSURE: 3105900 -11832.6 151.037 31.0393 151.037 -12018.4 -229.431 30.4599 -221.484 -13402.1 GPRESSURE: 3105900 772.846 66.4847 65.9403 -4.69346 435.331 -25.926 32.2564 -259.814 -1066.86 PRESSAVG: 3105900 731.689 159.193 142.464 159.193 507.098 -94.8643 140.939 -88.3511 -1163.71 GPRESSAVG: 3105900 725.664 160.242 137.944 164.535 512.612 -94.0066 138.887 -90.6704 -1159.13 ENERGY: 3105900 6443.7014 12070.7397 4952.1483 250.1109 -113802.2042 1472.2833 3.7635 0.0000 35096.1768 -53513.2803 307.4909 -88609.4572 -53324.7426 308.0454 -12417.6885 47.1070 454752.0730 25.0249 26.3809 SMD 3106000 -16.2103 -5.29197 -25.3956 0 0 -99.4892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3106000 -12006.6 538.719 -6.81225 538.719 -11912.4 -123.103 0.305767 -125.66 -14093.6 GPRESSURE: 3106000 434.189 186.572 106.846 362.53 -8.5911 -15.4893 -36.245 -202.043 -1755.32 PRESSAVG: 3106000 824.824 84.7941 58.4064 84.7941 447.902 -128.621 61.611 -125.306 -1168.18 GPRESSAVG: 3106000 822.502 79.8609 58.1319 78.0691 444.891 -134.839 71.7168 -118.626 -1168.57 TIMING: 3106000 CPU: 42370.6, 0.0228676/step Wall: 42370.6, 0.0228676/step, 26.3804 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3106000 6407.9678 12284.8574 4929.8798 246.5511 -113531.0288 1114.0197 4.6620 0.0000 35215.6202 -53327.4707 308.5374 -88543.0909 -53138.5494 308.2509 -12670.8737 -443.2391 456006.4189 34.8499 32.9398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3106000 WRITING COORDINATES TO DCD FILE AT STEP 3106000 WRITING COORDINATES TO RESTART FILE AT STEP 3106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3106000 FINISHED WRITING RESTART VELOCITIES SMD 3106100 -16.4784 -5.37354 -25.8596 0 -0 61.3329 PRESSURE: 3106100 -11231.7 147.482 -70.0279 147.482 -12496.6 -68.1347 -66.6343 -59.4116 -13452.9 GPRESSURE: 3106100 934.665 132.201 40.1085 195.132 -342.231 208.03 103.287 -155.954 -1335.88 PRESSAVG: 3106100 821.268 63.4465 231.391 63.4465 455.549 -52.1241 238.601 -46.5726 -1260.95 GPRESSAVG: 3106100 816.108 64.1684 225.016 70.3184 461.571 -37.8896 228.376 -54.7339 -1266.4 ENERGY: 3106100 6432.2197 12190.0461 4955.4804 261.3739 -113509.8098 1369.2014 3.3260 0.0000 34988.4329 -53309.7294 306.5469 -88298.1623 -53130.9977 308.7117 -12393.7122 -247.8142 455702.3628 5.2888 3.7603 SMD 3106200 -16.2187 -5.36329 -25.7362 0 -0 18.1403 PRESSURE: 3106200 -11301.8 62.8146 627.072 62.8146 -12813 -92.6408 629.471 -84.2611 -13784.9 GPRESSURE: 3106200 951.568 -10.3064 310.252 71.9992 -359.779 82.9866 219.848 82.1454 -1632.05 PRESSAVG: 3106200 987.145 25.9621 172.858 25.9621 209.809 -28.1427 174.002 -18.7465 -1164.27 GPRESSAVG: 3106200 986.28 32.265 174.138 18.5202 216.226 -37.1967 175.899 -24.724 -1168.27 ENERGY: 3106200 6445.3516 12246.8171 5013.3432 233.8135 -113530.6823 1194.7108 2.0587 0.0000 35243.6546 -53150.9329 308.7830 -88394.5875 -52966.1969 309.6132 -12633.2521 -346.7539 455944.1757 10.8949 11.4130 SMD 3106300 -16.6639 -5.45033 -25.5389 0 0 -50.7678 PRESSURE: 3106300 -11379 234.955 428.032 234.955 -12208.3 -264.299 430.139 -254.169 -13114.5 GPRESSURE: 3106300 799.937 179.253 204.431 254.818 41.3109 -100.511 307.471 72.8115 -958.975 PRESSAVG: 3106300 860.167 13.2347 95.3023 13.2347 168.511 -60.674 98.1468 -55.0127 -1123.9 GPRESSAVG: 3106300 860.398 18.0886 97.929 12.9932 166.528 -70.735 104.243 -42.4933 -1118.08 ENERGY: 3106300 6287.8499 12284.6343 4970.1028 254.3971 -113426.9573 1036.0027 1.5889 0.0000 35438.0731 -53154.3084 310.4864 -88592.3816 -52963.3199 309.1085 -12233.9197 -39.2425 455422.5377 -31.7410 -30.3835 SMD 3106400 -16.9369 -5.38137 -25.2692 0 0 -144.791 PRESSURE: 3106400 -11168 420.559 523.733 420.559 -11346.6 -174.957 517.947 -170.441 -13150.5 GPRESSURE: 3106400 825.072 21.944 92.2592 315.281 589.592 -246.255 137.377 -134.13 -765.601 PRESSAVG: 3106400 830.419 -33.6307 159.296 -33.6307 253.24 -121.041 159.305 -114.093 -1052.49 GPRESSAVG: 3106400 833.555 -40.2099 158.448 -30.7522 239.146 -110.716 161.891 -115.04 -1049.98 ENERGY: 3106400 6361.2155 12242.8528 4965.8776 254.0800 -113308.7254 1261.1994 2.2777 0.0000 35064.7136 -53156.5089 307.2152 -88221.2225 -52973.4057 308.7673 -11888.3658 216.3540 455200.5177 10.3886 7.5730 SMD 3106500 -16.1174 -5.63097 -25.1166 0 0 -198.139 PRESSURE: 3106500 -11573 259.744 595.778 259.744 -12333.1 17.0596 588.317 17.7973 -13851.5 GPRESSURE: 3106500 521.536 276.718 327.272 201.913 160.065 -50.2311 328.489 -91.1098 -1289.3 PRESSAVG: 3106500 889.704 -34.5096 114.322 -34.5096 235.078 -59.6657 108.406 -56.8928 -1138.19 GPRESSAVG: 3106500 893.252 -36.2923 121.382 -39.638 247.454 -64.489 108.585 -61.0234 -1135.75 ENERGY: 3106500 6391.2759 12223.9034 5007.2600 270.4136 -113595.9991 1350.6815 2.4606 0.0000 35185.2751 -53164.7288 308.2715 -88350.0040 -52978.8601 309.0373 -12585.8917 -202.5666 455000.4865 -4.4700 1.6534 SMD 3106600 -16.2857 -5.35137 -25.2791 0 0 -142.037 PRESSURE: 3106600 -10920.8 -399.835 284.073 -399.835 -12288.8 -146.118 276.063 -147.388 -13489.1 GPRESSURE: 3106600 1381.24 -41.4343 183.09 -104.611 211.057 -312.077 111.625 -74.5583 -1086.33 PRESSAVG: 3106600 835.037 -60.652 188.904 -60.652 299.79 -126.176 179.63 -128.832 -1123.31 GPRESSAVG: 3106600 837.477 -58.4094 197.202 -50.2707 295.701 -118.36 172.781 -130.347 -1118.33 ENERGY: 3106600 6329.3626 12352.0806 5025.6205 266.4407 -113554.2421 1223.4494 1.7097 0.0000 35098.6455 -53256.9331 307.5125 -88355.5786 -53069.3097 308.6785 -12232.8725 168.6568 454896.9131 3.8383 4.9493 SMD 3106700 -16.5239 -5.06443 -25.2208 0 0 -162.636 PRESSURE: 3106700 -12297.6 -564.758 409.563 -564.758 -12323 -20.7975 401.937 -4.9607 -13536.3 GPRESSURE: 3106700 167.733 -284.08 257.932 -191.315 -125.272 -155.045 304.318 25.4044 -1439.08 PRESSAVG: 3106700 897.321 4.00213 221.175 4.00213 252.13 -15.8011 213.122 -6.78922 -1049.51 GPRESSAVG: 3106700 889.704 -3.92772 206.969 4.63675 251.401 -20.5756 211.961 9.26264 -1059.37 ENERGY: 3106700 6370.7547 12185.0718 4950.3032 247.7270 -112954.0955 828.6107 2.1523 0.0000 35094.7475 -53274.7283 307.4784 -88369.4758 -53087.5035 307.9335 -12718.9261 -465.5386 455893.4869 33.3133 27.2435 SMD 3106800 -16.1643 -5.55089 -24.8517 0 0 -291.228 PRESSURE: 3106800 -11166.8 -42.4056 357.252 -42.4056 -11863.1 -21.7554 353.381 -18.2052 -13037.2 GPRESSURE: 3106800 1033.41 49.0248 269.546 -27.412 452.493 -63.3941 201.585 -113.958 -739.704 PRESSAVG: 3106800 908.841 -25.4494 188.096 -25.4494 258.803 31.6837 180.08 43.2864 -1200.03 GPRESSAVG: 3106800 917.064 -22.4541 180.159 -25.8217 251.553 33.4902 185.275 31.8345 -1197.56 ENERGY: 3106800 6292.0876 12271.4691 5013.4632 248.6345 -113408.2564 1285.5948 2.3562 0.0000 35017.8582 -53276.7928 306.8047 -88294.6510 -53092.1014 307.4803 -12022.3947 248.7324 454705.8109 -10.7951 -9.6467 SMD 3106900 -16.3633 -5.66526 -25.1269 0 0 -195.958 PRESSURE: 3106900 -11221.3 142.2 -93.8249 142.2 -11733.9 159.519 -97.437 159.23 -12980.6 GPRESSURE: 3106900 976.714 138.705 -37.779 173.603 583.252 126.882 70.1074 360.404 -929.85 PRESSAVG: 3106900 825.964 15.2558 128.335 15.2558 254.146 -9.90985 125.258 -7.76275 -1113.44 GPRESSAVG: 3106900 826.225 12.4004 131.463 18.3963 253.011 -10.9197 118.909 -1.98575 -1116.24 ENERGY: 3106900 6355.9905 12388.6026 4999.8659 244.9025 -113643.7146 1293.2694 1.5599 0.0000 35158.7478 -53200.7758 308.0391 -88359.5236 -53013.0185 308.9725 -11978.6024 210.0384 454279.2919 -11.1106 -12.3351 SMD 3107000 -16.3046 -5.1861 -25.5225 0 0 -58.8672 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3107000 -11550.9 -41.0586 296.773 -41.0586 -12008 187.787 294.667 193.584 -13657.7 GPRESSURE: 3107000 642.46 98.959 339.126 20.3941 304.522 4.21565 282.997 156.28 -1651.01 PRESSAVG: 3107000 874.207 84.0916 113.636 84.0916 341.239 8.29204 108.669 9.92926 -1204.97 GPRESSAVG: 3107000 865.828 85.2229 126.508 68.6247 345.442 12.4719 102.356 1.44481 -1210.65 TIMING: 3107000 CPU: 42393.6, 0.0229803/step Wall: 42393.6, 0.0229803/step, 26.5039 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3107000 6366.3310 12327.7449 4908.1641 273.2443 -113504.2068 1100.6988 1.5370 0.0000 35305.4150 -53221.0718 309.3241 -88526.4868 -53035.4129 308.8815 -12405.5531 -234.6771 455540.0311 3.4908 0.2066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3107000 WRITING COORDINATES TO DCD FILE AT STEP 3107000 WRITING COORDINATES TO RESTART FILE AT STEP 3107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3107000 FINISHED WRITING RESTART VELOCITIES SMD 3107100 -16.0678 -5.64089 -25.5392 0 0 -53.44 PRESSURE: 3107100 -11347.2 182.501 -317.22 182.501 -11711.7 31.1472 -326.841 43.8191 -13840.7 GPRESSURE: 3107100 658.745 145.434 -212.289 215.784 618.165 -51.0663 -214.727 32.5239 -1545.04 PRESSAVG: 3107100 765.777 82.6617 61.5212 82.6617 427.379 66.3127 56.5991 74.4414 -1171.13 GPRESSAVG: 3107100 774.812 85.1951 62.0346 91.8647 428.803 68.8064 71.8965 75.3956 -1168.01 ENERGY: 3107100 6419.5608 12360.8936 5000.6823 278.5261 -113672.4999 1262.8747 1.6587 0.0000 35236.4203 -53111.8835 308.7196 -88348.3038 -52927.9485 309.2686 -12299.8563 -89.3767 453825.3454 7.3404 11.8698 SMD 3107200 -16.2606 -5.38029 -25.7758 0 -0 28.4026 PRESSURE: 3107200 -11169.1 367.433 56.1074 367.433 -11621.6 -311.182 40.7849 -298.121 -13157.9 GPRESSURE: 3107200 794.774 238.106 -87.3292 254.995 421.159 -53.139 111.116 -74.5391 -1297.5 PRESSAVG: 3107200 747.607 73.7147 74.7324 73.7147 479.846 -32.6718 63.5882 -20.5909 -1206.51 GPRESSAVG: 3107200 746.094 69.6537 61.826 65.9439 475.094 -29.0073 67.1081 -15.3264 -1202.6 ENERGY: 3107200 6370.4141 12323.9589 4993.5788 238.3959 -113149.0461 1007.4374 2.7002 0.0000 35075.4808 -53137.0801 307.3095 -88212.5608 -52957.1325 309.3376 -11982.8908 -27.1903 454592.0420 6.9809 6.1971 LDB: ============= START OF LOAD BALANCING ============== 42405.8 LDB: ============== END OF LOAD BALANCING =============== 42405.8 SMD 3107300 -16.5298 -5.5279 -26.0097 0 -0 109.32 PRESSURE: 3107300 -11252.3 374.813 183.758 374.813 -11945.1 236.714 178.504 263.642 -13622.4 GPRESSURE: 3107300 697.69 161.595 155.329 187.335 433.449 278.232 8.12213 217.226 -1138.08 PRESSAVG: 3107300 743.542 87.2718 132.186 87.2718 274.952 -27.4523 123.111 -7.43135 -1083.26 GPRESSAVG: 3107300 738.035 92.7879 131.567 80.8525 282.834 -46.0416 104.334 -12.1371 -1077.01 ENERGY: 3107300 6423.3404 12362.0192 5015.4179 256.6103 -113238.1774 1093.9016 3.8262 0.0000 34971.7130 -53111.3487 306.4004 -88083.0618 -52933.4035 308.5746 -12273.2636 -2.3132 454748.8537 -21.5877 -18.7141 LDB: ============= START OF LOAD BALANCING ============== 42408.2 LDB: TIME 42408.2 LOAD: AVG 1.50792 MAX 1.55123 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22619 LDB: TIME 42408.2 LOAD: AVG 1.50792 MAX 1.55123 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22619 LDB: ============== END OF LOAD BALANCING =============== 42408.2 SMD 3107400 -17.0781 -5.54426 -25.6761 0 0 -6.9126 PRESSURE: 3107400 -11372.5 -166.307 503.547 -166.307 -11542 -368.549 499.724 -345.738 -13370.1 GPRESSURE: 3107400 849.589 -86.8926 267.951 31.1948 535.574 -239.2 272.945 -178.378 -1211.33 PRESSAVG: 3107400 790.19 22.1257 101.103 22.1257 443.755 53.645 99.6131 79.3931 -1132.37 GPRESSAVG: 3107400 800.559 19.7857 100.52 32.5221 449.272 62.7214 106.351 79.2943 -1136.01 ENERGY: 3107400 6516.6384 12253.3593 4982.5180 254.1195 -113512.8979 1220.8693 4.1723 0.0000 35124.1114 -53157.1096 307.7356 -88281.2211 -52978.1274 310.0044 -12094.8729 57.9443 453888.1190 33.8570 37.9396 SMD 3107500 -17.4017 -5.60802 -25.9152 0 -0 75.8142 PRESSURE: 3107500 -11304.4 -20.0281 185.657 -20.0281 -11872.7 145.032 170.614 166.284 -13453.9 GPRESSURE: 3107500 726.77 -131.248 217.205 11.7422 369.568 -79.3406 24.5637 145.896 -1165.47 PRESSAVG: 3107500 830.385 -43.9319 116.91 -43.9319 332.279 49.2246 107.463 71.9332 -1132.9 GPRESSAVG: 3107500 827.496 -48.942 123.714 -36.2482 322.392 41.6179 103.761 76.2867 -1132.76 ENERGY: 3107500 6341.9108 12218.0082 5040.3034 255.7201 -113539.7564 1255.2738 5.1015 0.0000 35303.3366 -53120.1019 309.3059 -88423.4386 -52935.6966 309.0589 -12210.3215 -23.0426 455121.0083 9.9200 5.7106 SMD 3107600 -17.5598 -5.30657 -25.6847 0 0 -4.62162 PRESSURE: 3107600 -11647.1 240.17 419.325 240.17 -12313 16.5053 403.893 33.489 -13337.5 GPRESSURE: 3107600 840.461 35.2357 225.321 340.711 137.571 -70.8405 112.639 46.137 -1176.15 PRESSAVG: 3107600 922.649 6.65652 113.566 6.65652 227.24 -48.8567 99.1494 -30.0436 -1138.43 GPRESSAVG: 3107600 923.089 18.0093 111.445 3.05621 228.336 -39.1664 111.678 -30.4108 -1141.05 ENERGY: 3107600 6305.3503 12204.7205 5036.8487 244.2141 -113629.6071 1357.5033 5.6348 0.0000 35209.3376 -53265.9977 308.4823 -88475.3353 -53071.5751 308.5043 -12432.5236 -66.0404 455227.2578 3.8184 3.4594 SMD 3107700 -17.0994 -5.62522 -25.465 0 0 -81.3054 PRESSURE: 3107700 -11292.7 -179.04 452.066 -179.04 -11800.4 227.73 440.322 239.128 -13465 GPRESSURE: 3107700 1065.93 -54.6996 150.595 -20.7808 345.157 123.798 246.738 236.613 -1251.07 PRESSAVG: 3107700 757.253 -29.1047 130.898 -29.1047 232.371 56.9988 117.083 71.526 -1024.97 GPRESSAVG: 3107700 762.183 -30.2512 122.844 -29.7502 235.527 49.3923 112.029 60.3134 -1026.75 ENERGY: 3107700 6323.8885 12358.8370 5005.9295 230.5635 -113577.7058 1281.3429 3.3053 0.0000 35174.4396 -53199.3994 308.1766 -88373.8390 -53010.0543 308.5789 -12186.0122 53.3386 455693.9736 -11.7816 -9.6812 SMD 3107800 -16.534 -5.55007 -25.8281 0 -0 44.5124 PRESSURE: 3107800 -11575.4 -344.334 -193.516 -344.334 -11456.2 308.335 -194.604 317.667 -13445.1 GPRESSURE: 3107800 1150.28 -111.623 -2.86864 -273.871 658.792 139.537 -206.616 186.068 -1000.15 PRESSAVG: 3107800 832.862 -53.2016 4.72697 -53.2016 308.81 -66.9007 0.310338 -55.8691 -1069.6 GPRESSAVG: 3107800 826.034 -55.3735 17.1362 -57.9509 313.795 -64.5283 -4.33792 -46.3965 -1065.3 ENERGY: 3107800 6365.9034 12262.4925 5009.8183 249.5303 -113856.2348 1476.4437 2.2860 0.0000 35324.4224 -53165.3382 309.4906 -88489.7606 -52984.9037 309.5663 -12158.8676 269.6418 454999.7124 24.0234 24.8438 SMD 3107900 -16.6726 -5.13664 -25.279 0 0 -146.59 PRESSURE: 3107900 -12017.9 -175.951 152.237 -175.951 -11808.6 198.999 150.463 219.541 -13666.7 GPRESSURE: 3107900 705.937 78.0036 295.417 -55.7242 408.062 36.985 173.624 253.114 -1144.78 PRESSAVG: 3107900 800.815 -19.1893 -55.9132 -19.1893 416.501 94.397 -58.0014 107.358 -1176.46 GPRESSAVG: 3107900 796.582 -15.8946 -51.8965 -16.2681 416.154 88.5245 -45.2128 106.484 -1177.18 ENERGY: 3107900 6425.7092 12283.6750 4979.2533 247.7078 -113789.8961 1444.3755 4.1365 0.0000 35226.2470 -53178.7919 308.6305 -88405.0389 -52993.8108 309.6256 -12497.7200 -10.2614 454968.3344 13.6190 11.8529 SMD 3108000 -17.0979 -5.50763 -25.5143 0 0 -65.2195 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3108000 -11451.2 -3.99688 172.137 -3.99688 -11681.6 111.756 172.292 130.846 -13629.1 GPRESSURE: 3108000 726.551 146.294 65.9968 89.007 199.766 153.71 171.114 237.506 -1153.6 PRESSAVG: 3108000 799.366 -37.3109 -1.0736 -37.3109 231.575 -8.07057 -0.42779 10.4691 -1074.35 GPRESSAVG: 3108000 800.889 -37.3665 -6.12204 -39.1286 227.221 6.5746 -11.5783 7.9703 -1074.46 TIMING: 3108000 CPU: 42416.8, 0.0231494/step Wall: 42416.8, 0.0231494/step, 26.6925 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3108000 6435.9845 12325.6775 5004.0638 239.3501 -113312.5634 1130.2736 3.9166 0.0000 35020.5939 -53152.7034 306.8287 -88173.2973 -52970.2051 309.1346 -12253.9704 -75.7620 456299.9463 -14.4695 -15.4495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3108000 WRITING COORDINATES TO DCD FILE AT STEP 3108000 WRITING COORDINATES TO RESTART FILE AT STEP 3108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3108000 FINISHED WRITING RESTART VELOCITIES SMD 3108100 -16.9512 -5.56902 -26.1555 0 -0 157.197 PRESSURE: 3108100 -11324.7 13.269 -275.951 13.269 -11977.4 60.2275 -283.531 72.8154 -13262.9 GPRESSURE: 3108100 643.02 23.1009 -175.211 68.5069 234.586 -151.987 -86.1197 19.3659 -1205.01 PRESSAVG: 3108100 764.125 36.2472 107.185 36.2472 231.325 90.9551 105.659 107.449 -986.783 GPRESSAVG: 3108100 764.7 25.2689 102.986 31.131 226.24 86.2175 101.52 112.304 -988.091 ENERGY: 3108100 6370.2217 12194.9277 5013.8650 236.6430 -113270.8547 1328.1061 5.7599 0.0000 34888.2553 -53233.0760 305.6692 -88121.3313 -53053.6954 308.3109 -12188.3105 -109.1350 455183.2545 2.8892 0.9497 SMD 3108200 -16.3894 -5.89093 -25.477 0 0 -78.8656 PRESSURE: 3108200 -11599.5 -138.962 -258.438 -138.962 -11730.4 161.504 -258.467 167.429 -13110.3 GPRESSURE: 3108200 803.354 -115.458 -121.531 -39.2854 688.029 211.38 -85.6317 148.033 -716.911 PRESSAVG: 3108200 818.593 23.5248 8.99923 23.5248 271.931 73.5771 4.20733 80.08 -1055.07 GPRESSAVG: 3108200 818.323 32.8834 9.10866 30.4242 278.394 65.7246 8.39724 78.1496 -1054.68 ENERGY: 3108200 6278.3077 12349.9284 4996.0882 239.4774 -113722.0152 1389.7819 5.9891 0.0000 35307.3146 -53155.1279 309.3407 -88462.4424 -52971.3296 308.9953 -12146.7358 258.1572 454568.0258 11.8172 14.0113 SMD 3108300 -16.3687 -6.24172 -25.4026 0 0 -105.063 PRESSURE: 3108300 -11358.6 23.8703 -31.1384 23.8703 -12199.1 70.5264 -34.274 72.4351 -13638.9 GPRESSURE: 3108300 751.364 34.2784 120.324 111.046 104.112 113.239 91.5573 103.271 -1273.95 PRESSAVG: 3108300 891.29 21.406 21.2586 21.406 263.339 109.185 18.42 113.321 -1179.59 GPRESSAVG: 3108300 888.712 17.4094 24.1534 25.9666 271.246 120.19 21.7822 112.076 -1187.45 ENERGY: 3108300 6402.3216 12247.3027 4981.4901 249.4027 -113636.9727 1274.8428 6.3564 0.0000 35449.2485 -53026.0078 310.5843 -88475.2563 -52838.3891 309.3257 -12398.8514 -139.4922 455134.5900 -8.3203 -9.1654 SMD 3108400 -16.8444 -6.0552 -25.4187 0 0 -99.8046 PRESSURE: 3108400 -10829.2 8.16382 266.852 8.16382 -11888 -103.052 270.116 -104.891 -12772.3 GPRESSURE: 3108400 1387.79 8.11243 -2.05087 158.161 307.525 -134.912 113.176 -124.054 -789.433 PRESSAVG: 3108400 812.665 72.1549 40.7449 72.1549 312.561 1.01282 42.2466 -0.693004 -1149.09 GPRESSAVG: 3108400 817.943 69.6072 41.7823 74.9089 299.814 -2.91644 40.5105 -8.60705 -1143.32 ENERGY: 3108400 6409.6334 12122.0985 5044.7406 239.4751 -113275.2827 1240.5144 3.3320 0.0000 35226.9200 -52988.5688 308.6364 -88215.4889 -52803.3717 309.6179 -11829.8257 301.9592 454232.0215 -7.9554 -8.5212 SMD 3108500 -16.4972 -5.7461 -25.7758 0 -0 23.9024 PRESSURE: 3108500 -11196.5 44.1259 91.7262 44.1259 -12143.7 424.931 89.3611 409.154 -13506.7 GPRESSURE: 3108500 969.084 232.565 53.3199 97.8414 360.881 304.476 -16.731 501.231 -1240.24 PRESSAVG: 3108500 920.657 84.7437 83.7806 84.7437 285.706 -30.7752 86.7762 -39.021 -1169.86 GPRESSAVG: 3108500 923.592 88.8266 84.4372 73.924 286.336 -28.9275 88.94 -34.2278 -1167.68 ENERGY: 3108500 6433.1932 12157.4320 4990.4379 247.9522 -113403.7369 1269.2800 4.9455 0.0000 35360.1188 -52940.3772 309.8034 -88300.4960 -52747.3892 310.1839 -12282.3165 29.9097 454000.2756 12.1680 14.0844 SMD 3108600 -16.2826 -5.73861 -25.5701 0 0 -47.9145 PRESSURE: 3108600 -11190.8 -215.548 78.1696 -215.548 -11797.2 -179.151 77.0065 -189.742 -13021.6 GPRESSURE: 3108600 928.674 -359.899 46.0245 -192.609 595.344 -104.506 104.269 -119.575 -829.492 PRESSAVG: 3108600 876.509 36.1718 15.162 36.1718 226.759 2.03688 12.2998 -12.0342 -1084.7 GPRESSAVG: 3108600 868.032 30.8751 9.17295 40.9361 233.073 -1.83085 15.4084 -10.8826 -1088.78 ENERGY: 3108600 6354.8403 12289.6430 5022.9971 262.6022 -113206.7485 1149.1255 3.0115 0.0000 35196.3586 -52928.1704 308.3686 -88124.5290 -52745.6439 309.2706 -12003.2276 231.5088 454885.5917 6.1885 4.1072 SMD 3108700 -15.9984 -6.04361 -25.7278 0 -0 6.52692 PRESSURE: 3108700 -12043.8 142.356 -139.576 142.356 -12122.5 -199.168 -126.338 -199.827 -13247.8 GPRESSURE: 3108700 531.143 69.9072 -49.2442 164.586 -60.9412 45.2257 66.5303 -69.0646 -1139.34 PRESSAVG: 3108700 819.815 -1.244 98.6674 -1.244 285.853 -138.589 103.196 -146.063 -1129.64 GPRESSAVG: 3108700 814.226 6.78801 106.597 6.96788 286.823 -145.494 97.8616 -141.41 -1126.43 ENERGY: 3108700 6480.5569 12219.3990 5024.0701 248.1795 -113270.7945 1313.5598 4.4222 0.0000 35028.2419 -52952.3651 306.8957 -87980.6070 -52767.8824 309.1270 -12471.3451 -223.0455 454965.2218 -7.9904 -8.4605 SMD 3108800 -16.0998 -5.95954 -25.2782 0 0 -150.007 PRESSURE: 3108800 -11699 -212.54 -191.722 -212.54 -11560.4 -195.669 -176.973 -181.53 -13610.7 GPRESSURE: 3108800 765.579 -128.94 -67.8189 -14.8794 584.904 127.394 -36.9103 -80.4139 -1147.33 PRESSAVG: 3108800 777.638 8.70789 66.2748 8.70789 316.395 20.0637 82.0307 26.5808 -1067.21 GPRESSAVG: 3108800 787.962 11.3463 66.2785 -1.08163 307.732 20.0493 89.5543 29.4174 -1070.59 ENERGY: 3108800 6388.1645 12240.1233 4973.9909 249.9679 -113484.0392 1303.3984 4.4621 0.0000 35347.0866 -52976.8456 309.6892 -88323.9322 -52784.5515 309.8833 -12290.0515 67.7190 454982.5332 8.9418 8.3667 SMD 3108900 -16.4935 -5.89775 -25.7684 0 -0 19.928 PRESSURE: 3108900 -11240.3 155.558 -290.783 155.558 -11602.5 118.344 -283.958 129.147 -13003.6 GPRESSURE: 3108900 706.14 50.4178 -159.573 -3.29843 349.178 56.6706 -162.576 226.67 -971.952 PRESSAVG: 3108900 813.636 -77.5197 29.3821 -77.5197 313.172 136.392 42.5971 152.465 -1151.34 GPRESSAVG: 3108900 813.988 -76.5056 34.0285 -69.4765 310.248 138.788 36.1838 147.467 -1152.99 ENERGY: 3108900 6392.5939 12254.0458 5041.5073 244.0019 -113594.2838 1397.0009 3.5090 0.0000 35307.6914 -52953.9337 309.3440 -88261.6251 -52767.7708 309.0144 -11948.7890 27.7886 455408.0270 -8.1780 -9.5841 SMD 3109000 -16.6243 -5.58582 -25.6794 0 0 -11.3158 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3109000 -11342.6 138.64 148.464 138.64 -11995.5 44.3186 157.449 53.7037 -13403.5 GPRESSURE: 3109000 543.054 175.279 230.888 239.382 277.191 134.45 310.814 146.614 -1343.16 PRESSAVG: 3109000 725.213 89.1303 4.26337 89.1303 283.12 25.5369 11.034 33.1458 -1063.81 GPRESSAVG: 3109000 719.241 74.92 7.72761 78.6655 291.415 29.1511 12.8018 28.8407 -1061.48 TIMING: 3109000 CPU: 42439.7, 0.0229381/step Wall: 42439.7, 0.0229381/step, 26.4425 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3109000 6321.4753 12250.1355 5003.1032 247.5174 -113669.2381 1456.6852 3.3377 0.0000 35375.6098 -53011.3740 309.9391 -88386.9839 -52829.5636 310.2752 -12247.1636 -174.3050 455970.6816 -18.4929 -16.9398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3109000 WRITING COORDINATES TO DCD FILE AT STEP 3109000 WRITING COORDINATES TO RESTART FILE AT STEP 3109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3109000 FINISHED WRITING RESTART VELOCITIES SMD 3109100 -16.6257 -5.35711 -25.4037 0 0 -107.446 PRESSURE: 3109100 -11344.8 96.5086 141.081 96.5086 -11387 296.551 153.204 303.96 -12930.5 GPRESSURE: 3109100 914.189 51.1686 184.264 141.984 976.406 226.073 95.2814 235.845 -650.539 PRESSAVG: 3109100 727.327 60.2153 99.7441 60.2153 266.649 35.5972 110.289 42.8171 -1089.2 GPRESSAVG: 3109100 725.723 62.7298 86.5887 66.1475 273.582 30.2475 114.641 45.6631 -1079.07 ENERGY: 3109100 6358.2824 12299.6565 4998.2515 254.7712 -113351.1670 1355.3923 3.2234 0.0000 35042.4513 -53039.1384 307.0202 -88081.5897 -52858.0056 309.6901 -11887.4473 413.3521 455770.8626 -31.7426 -26.5873 SMD 3109200 -16.4363 -5.72218 -25.188 0 0 -182.732 PRESSURE: 3109200 -11504.4 163.614 106.662 163.614 -11701.8 246.717 116.511 252.343 -13228.4 GPRESSURE: 3109200 727.281 -25.4314 217.681 -7.38929 505.695 172.317 243.911 254.003 -829.965 PRESSAVG: 3109200 722.462 7.75694 54.4701 7.75694 352.154 56.2634 67.4362 62.9334 -1076.28 GPRESSAVG: 3109200 734.222 11.167 55.885 13.636 337.822 60.2286 67.1144 64.4253 -1078.95 ENERGY: 3109200 6432.7361 12401.2487 4946.6898 258.2418 -113718.7073 1321.7036 3.3060 0.0000 35256.1477 -53098.6336 308.8924 -88354.7813 -52911.4072 309.0905 -12144.8665 134.3369 454816.6023 -0.5560 -2.3011 SMD 3109300 -16.4042 -5.86791 -25.2113 0 0 -174.975 PRESSURE: 3109300 -11827.2 -99.0382 129.152 -99.0382 -12129.8 293.939 140.574 299.787 -13745.8 GPRESSURE: 3109300 403.312 -90.6488 208.699 15.8893 -82.1203 174.471 86.5334 168.149 -1466.81 PRESSAVG: 3109300 747.711 13.1553 39.9322 13.1553 324.187 161.935 49.6928 165.888 -1096.02 GPRESSAVG: 3109300 739.045 15.1013 34.6504 6.9884 325.945 161.281 50.7838 162.428 -1099.28 ENERGY: 3109300 6437.9507 12275.0978 4931.9880 258.2976 -113493.5148 1113.2074 2.2059 0.0000 35314.0234 -53160.7440 309.3995 -88474.7674 -52978.8263 310.0632 -12567.5792 -381.8736 456790.2889 -8.0417 -11.4316 SMD 3109400 -16.1423 -5.7582 -25.1118 0 0 -209.881 PRESSURE: 3109400 -10948.7 209.475 -256.83 209.475 -11448.1 733.343 -252.761 734.21 -13342.2 GPRESSURE: 3109400 1345.28 237.896 -112.395 121.962 692.713 283.026 -48.6119 444.588 -978.988 PRESSAVG: 3109400 806.682 64.7381 52.533 64.7381 329.464 100.674 61.1077 104.65 -1159.83 GPRESSAVG: 3109400 809.743 71.6158 56.9061 61.3829 325.183 108.456 57.0279 112.82 -1154.65 ENERGY: 3109400 6474.5159 12245.7503 4924.2487 247.5255 -113643.4892 1435.5025 2.9091 0.0000 35075.6065 -53237.4307 307.3106 -88313.0372 -53054.9675 308.9601 -11913.0085 353.0019 455317.8115 -7.8931 -6.5749 SMD 3109500 -16.8075 -5.83682 -25.1943 0 0 -181.576 PRESSURE: 3109500 -11526.3 406.595 -357.101 406.595 -12542.5 -79.8858 -346.936 -83.9493 -13941.2 GPRESSURE: 3109500 455.559 87.4224 -226.884 41.6308 -70.2286 -193.711 -275.879 -129.631 -1802.13 PRESSAVG: 3109500 917.847 -12.4882 -108.037 -12.4882 261.542 100.592 -100.774 98.1899 -1104.29 GPRESSAVG: 3109500 916.679 -25.3125 -97.5789 -10.6703 269.716 99.7345 -107.099 97.2536 -1115.68 ENERGY: 3109500 6450.6617 12325.5290 4962.2051 255.0804 -113588.7239 1126.6186 1.7771 0.0000 35225.2083 -53241.6437 308.6214 -88466.8520 -53054.3050 309.2147 -12669.9936 -472.2651 455125.1347 25.0322 23.5713 SMD 3109600 -16.6544 -5.63529 -25.0069 0 0 -247.02 PRESSURE: 3109600 -11442.1 56.2238 -485.856 56.2238 -11728.7 138.116 -472.583 141.15 -13531.3 GPRESSURE: 3109600 836.247 -52.9389 -251.615 109.431 659.336 89.3042 -183.948 234.283 -1215.44 PRESSAVG: 3109600 926.498 71.981 -66.6893 71.981 149.499 47.6362 -53.4953 45.009 -1007.75 GPRESSAVG: 3109600 932.634 82.2 -69.42 76.547 148.164 45.384 -51.3204 54.9874 -1009.77 ENERGY: 3109600 6552.8893 12186.6221 4997.7750 250.0529 -113699.2333 1258.8799 2.2106 0.0000 35341.5617 -53109.2418 309.6408 -88450.8035 -52924.4123 309.2390 -12234.0189 93.3803 454698.3684 22.7484 23.6772 SMD 3109700 -16.5085 -5.64894 -25.2345 0 0 -168.33 PRESSURE: 3109700 -11112.4 21.3113 153.661 21.3113 -12054.6 428.625 159.35 428.639 -13030.8 GPRESSURE: 3109700 1032.2 -91.587 75.4645 -74.6891 334.862 90.3046 70.1359 93.4969 -705.599 PRESSAVG: 3109700 855.555 -22.275 -61.4312 -22.275 260.705 134.713 -52.0916 138.083 -1073.04 GPRESSAVG: 3109700 848.9 -30.1138 -70.7476 -30.4498 258.001 130.171 -56.4741 126.233 -1065.87 ENERGY: 3109700 6400.2844 12246.4038 4937.5201 269.2536 -113529.8331 1197.8151 2.4904 0.0000 35353.0009 -53123.0650 309.7410 -88476.0659 -52927.2702 309.6985 -12065.9245 220.4869 454822.3056 14.4053 13.6758 SMD 3109800 -16.6192 -5.30424 -25.0377 0 0 -237.038 PRESSURE: 3109800 -11247.8 -71.2588 -70.4709 -71.2588 -12245.2 189.74 -57.8185 189.947 -13021.1 GPRESSURE: 3109800 594.309 87.3394 43.4287 201.536 -123.13 -106.559 140.701 -13.2473 -1148.53 PRESSAVG: 3109800 757.771 4.83348 122.92 4.83348 163.241 186.483 136.113 190.443 -962.728 GPRESSAVG: 3109800 755.979 1.22039 117.916 14.2521 167.995 187.357 139.175 196.137 -963.035 ENERGY: 3109800 6501.0884 12269.9246 4923.4229 251.5029 -113283.8961 1069.5058 1.9277 0.0000 35025.5061 -53241.0177 306.8717 -88266.5238 -53054.8049 308.3665 -12171.3411 -225.7822 455569.8730 -13.9054 -13.0207 SMD 3109900 -16.9316 -5.94796 -25.4071 0 0 -109.057 PRESSURE: 3109900 -11020.4 -185.928 -240.777 -185.928 -12242.6 88.8319 -236.628 93.3114 -12686.7 GPRESSURE: 3109900 1107.13 -96.0452 -17.0771 89.7221 227.135 -51.2826 -59.1686 -121.613 -807.334 PRESSAVG: 3109900 891.706 43.6541 21.8742 43.6541 184.902 -6.62856 31.2406 -4.04242 -971.9 GPRESSAVG: 3109900 895.82 50.3678 38.0617 43.0132 186.361 -5.24275 28.6822 -9.58025 -973.79 ENERGY: 3109900 6427.7874 12262.4350 4958.5968 244.9284 -113530.1969 1349.8734 1.8787 0.0000 35085.3758 -53199.3214 307.3962 -88284.6972 -53012.2243 308.2592 -11983.2123 175.6441 455888.5844 34.9028 36.1305 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3110000 -16.8615 -6.0532 -25.3288 0 0 -136.593 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3110000 -11277.9 -231.668 172.035 -231.668 -12289.8 64.6913 180.061 76.5862 -13788.9 GPRESSURE: 3110000 935.237 -130.049 122.171 -155.278 210.597 76.6611 230.509 -201.084 -1822.96 PRESSAVG: 3110000 955.249 36.5107 26.4365 36.5107 295.883 30.5366 33.6289 35.8118 -1274.7 GPRESSAVG: 3110000 953.876 35.6975 18.0976 26.1683 294.569 32.6677 37.9224 39.553 -1270.96 TIMING: 3110000 CPU: 42462.6, 0.0229357/step Wall: 42462.6, 0.0229357/step, 26.4334 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110000 6508.0893 12363.9500 4959.1829 267.7881 -113535.5833 1161.4736 2.4115 0.0000 35166.5763 -53106.1117 308.1077 -88272.6879 -52919.6287 308.4036 -12452.2068 -225.7072 456498.6815 -7.8546 -7.5036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3110000 WRITING COORDINATES TO DCD FILE AT STEP 3110000 WRITING COORDINATES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART VELOCITIES SMD 3110100 -16.9245 -5.61739 -25.3072 0 0 -144.464 PRESSURE: 3110100 -11378.9 -106.675 120.487 -106.675 -12607.1 249.928 130.638 272.316 -13827.6 GPRESSURE: 3110100 643.11 54.5335 128.801 -67.3783 49.7994 260.961 -22.211 115.119 -1604.64 PRESSAVG: 3110100 938.191 -42.9186 26.5986 -42.9186 282.826 10.4386 34.6302 28.7697 -1095.76 GPRESSAVG: 3110100 930.585 -36.972 23.5719 -30.2189 281.316 5.64215 39.197 21.7232 -1098.13 ENERGY: 3110100 6475.3619 12205.9017 4986.4369 245.8761 -113794.4715 1546.1385 3.8297 0.0000 35253.3648 -53077.5617 308.8681 -88330.9266 -52889.1948 309.3257 -12604.5552 -303.9096 456163.8890 41.7542 37.9229 SMD 3110200 -17.1012 -5.6928 -25.5582 0 0 -57.6142 PRESSURE: 3110200 -10525.7 7.70554 -159.241 7.70554 -11857.5 -187.266 -143.942 -161.42 -13713.5 GPRESSURE: 3110200 1491.64 -88.0561 -137.796 -55.524 569.523 31.6501 -48.8477 -110.498 -1115.08 PRESSAVG: 3110200 892.169 -4.03568 -26.7091 -4.03568 187.713 85.1722 -13.4792 106.791 -1233.39 GPRESSAVG: 3110200 886.614 -11.4096 -24.8027 -6.74215 192.998 89.3993 -21.9069 107.038 -1233.7 ENERGY: 3110200 6364.0024 12358.4903 4899.3480 258.2157 -113737.4421 1547.9306 3.2735 0.0000 35162.2551 -53143.9266 308.0698 -88306.1817 -52957.0510 309.8086 -12032.2208 315.3631 455828.5177 -51.1695 -51.3641 SMD 3110300 -16.8229 -5.62698 -25.93 0 -0 71.2144 PRESSURE: 3110300 -10777.1 -38.3053 185.266 -38.3053 -12298.1 -173.472 194.748 -159.028 -13357.1 GPRESSURE: 3110300 1115.92 -88.3617 244.459 -106.142 35.3101 -171.89 53.7086 -237.445 -1028.96 PRESSAVG: 3110300 857.552 0.388931 88.2126 0.388931 277.135 2.75722 102.117 25.2234 -1180.39 GPRESSAVG: 3110300 868.768 2.10794 92.6032 -8.11582 263.769 0.706797 100.493 26.4175 -1180.58 ENERGY: 3110300 6430.0538 12185.3774 4939.3914 244.9778 -113681.6836 1399.7302 1.6678 0.0000 35298.6800 -53181.8053 309.2651 -88480.4852 -52993.3643 308.5240 -12144.0840 40.7592 456010.1860 -15.2356 -16.0132 SMD 3110400 -16.9616 -5.38906 -24.9962 0 0 -253.539 PRESSURE: 3110400 -10789.4 144.044 1.11215 144.044 -11527.8 -375.986 10.551 -367.302 -13063.7 GPRESSURE: 3110400 899.616 28.149 98.8563 -55.0735 346.89 -55.6912 -84.5867 -232.145 -971.373 PRESSAVG: 3110400 744.956 -5.34269 84.3505 -5.34269 376.787 61.8265 92.8511 74.3881 -1055.07 GPRESSAVG: 3110400 742.827 4.25709 81.1301 -6.67105 372.184 56.8842 102.998 63.8244 -1056.28 ENERGY: 3110400 6382.3192 12156.2048 4957.8598 264.8616 -113699.5763 1393.3964 1.2848 0.0000 35297.4881 -53246.1615 309.2546 -88543.6496 -53055.2322 309.4214 -11793.6209 91.7108 456143.1294 22.2246 19.5785 SMD 3110500 -16.789 -5.89784 -25.0089 0 0 -249.478 PRESSURE: 3110500 -11749.6 -200.981 97.8793 -200.981 -12148.7 77.6255 103.104 91.7778 -13365.8 GPRESSURE: 3110500 157.121 -108.425 -146.737 -330.209 113.544 134.93 52.9777 48.7777 -1144.29 PRESSAVG: 3110500 732.92 2.28354 -1.29889 2.28354 332.35 9.7925 6.80987 18.1567 -1126.04 GPRESSAVG: 3110500 736.93 -7.74387 -6.07529 12.6738 344.89 20.4696 10.6272 31.9759 -1126.76 ENERGY: 3110500 6456.9032 12221.4320 4972.3254 252.6432 -113368.0283 1011.5086 1.9751 0.0000 35283.5313 -53167.7094 309.1324 -88451.2407 -52981.3676 309.2553 -12421.3522 -291.2067 456437.4650 -20.2554 -14.9808 SMD 3110600 -16.7173 -5.7716 -25.143 0 0 -203.24 PRESSURE: 3110600 -11866.4 280.174 -40.3509 280.174 -11914.6 -477.497 -31.903 -457.795 -13653.6 GPRESSURE: 3110600 427.138 390.557 71.0871 314.285 26.6135 -290.059 169.505 -365.231 -1439.92 PRESSAVG: 3110600 728.663 40.5285 63.0162 40.5285 271.772 -5.8342 69.602 13.6323 -1074.13 GPRESSAVG: 3110600 720.278 48.6014 61.6777 33.6522 273.138 -11.6819 54.8549 2.17803 -1072.16 ENERGY: 3110600 6496.9845 12218.5058 4988.1881 258.5789 -113381.4784 1094.1419 2.5248 0.0000 35197.3382 -53125.2163 308.3772 -88322.5545 -52936.7370 308.9595 -12478.2190 -328.7214 455955.2072 -24.5666 -26.2475 SMD 3110700 -16.3093 -5.61726 -25.2681 0 0 -160.106 PRESSURE: 3110700 -11318.8 195.165 -312.806 195.165 -11548.4 -319.522 -301.997 -291.5 -13018.8 GPRESSURE: 3110700 874.665 176.108 -3.69824 169.864 562.195 12.2923 53.8378 65.4226 -897.076 PRESSAVG: 3110700 747.504 -96.4433 -12.2678 -96.4433 472.145 -24.0578 -1.29114 -0.629673 -1159.54 GPRESSAVG: 3110700 750.675 -95.989 -0.728193 -89.8864 463.063 -16.6754 22.0616 8.09692 -1159.64 ENERGY: 3110700 6468.2468 12187.4525 4951.8854 267.3407 -113392.8442 1103.0471 6.5915 0.0000 35321.5496 -53086.7307 309.4654 -88408.2802 -52902.3080 308.6624 -11961.9631 179.9281 457012.4627 20.0372 18.0339 SMD 3110800 -16.9549 -5.81515 -25.6301 0 0 -34.714 PRESSURE: 3110800 -11146.6 254.773 -313.814 254.773 -11453.3 -215.15 -307.271 -184.616 -12982 GPRESSURE: 3110800 1090.26 253.534 -71.5418 116.879 613.232 78.0954 -37.3589 169.918 -699.79 PRESSAVG: 3110800 720.364 114.585 -99.5291 114.585 358.191 49.4528 -91.6776 81.8019 -1088.1 GPRESSAVG: 3110800 729.001 108.626 -102.861 103.974 362.108 42.3732 -100.691 81.9609 -1092.37 ENERGY: 3110800 6492.3993 12167.2636 4972.8636 251.2088 -113558.3656 1455.1943 7.2755 0.0000 35053.6197 -53158.5407 307.1180 -88212.1604 -52973.2447 308.6447 -11860.6207 334.5687 456038.4020 -3.1818 -0.4199 SMD 3110900 -16.8418 -5.98091 -25.2621 0 0 -162.886 PRESSURE: 3110900 -11915.4 -177.246 -420.395 -177.246 -11557 18.5431 -418.705 39.3412 -13359.4 GPRESSURE: 3110900 562.811 -4.08701 39.0121 -24.8339 532.307 26.5386 -106.901 135.248 -1134.19 PRESSAVG: 3110900 710.75 146.796 -40.8259 146.796 342.291 93.5556 -35.84 120.386 -980.963 GPRESSAVG: 3110900 716.186 155.704 -38.6837 156.982 345.123 91.7734 -36.6806 113.338 -984.609 ENERGY: 3110900 6402.0370 12206.0578 4931.2837 242.7424 -113445.1689 1225.0328 5.2219 0.0000 35308.5574 -53124.2360 309.3516 -88432.7934 -52938.1984 308.7325 -12277.2720 -13.0249 456573.3897 24.0258 25.5665 SMD 3111000 -16.5599 -5.93814 -25.6497 0 0 -28.6075 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3111000 -11851.4 -240.232 -223.495 -240.232 -12061.9 194.932 -227.991 214.316 -13480.4 GPRESSURE: 3111000 457.852 -93.4132 86.8594 -199.968 265.237 195.87 28.8449 232.421 -1153.75 PRESSAVG: 3111000 721.831 152.368 -115.043 152.368 311.547 53.9667 -120.044 73.4515 -1047.59 GPRESSAVG: 3111000 706.741 142.309 -124.841 150.145 311.637 49.5868 -118.865 83.7349 -1040.73 TIMING: 3111000 CPU: 42485.5, 0.0228817/step Wall: 42485.5, 0.0228817/step, 26.3648 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3111000 6397.3683 12116.2872 4984.6892 223.2716 -113068.1218 1043.2638 5.5851 0.0000 35210.8396 -53086.8170 308.4955 -88297.6566 -52901.1366 309.1430 -12464.5663 -143.5533 456604.1612 -4.7375 -7.4500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3111000 WRITING COORDINATES TO DCD FILE AT STEP 3111000 WRITING COORDINATES TO RESTART FILE AT STEP 3111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3111000 FINISHED WRITING RESTART VELOCITIES SMD 3111100 -16.4723 -5.96516 -25.571 0 0 -56.281 PRESSURE: 3111100 -12325.5 -92.4791 -651.45 -92.4791 -11789.2 16.4537 -660.433 34.0478 -13343.8 GPRESSURE: 3111100 30.9304 -0.385855 -395.017 208.414 110.98 178.85 -168.55 111.567 -1165.65 PRESSAVG: 3111100 680.145 156.035 -27.9327 156.035 295.792 56.1389 -34.655 75.844 -980.778 GPRESSAVG: 3111100 690.017 149.582 -13.7 148.218 288.287 72.5839 -36.0549 65.0868 -982.962 ENERGY: 3111100 6494.0803 12207.0028 4958.0722 235.0755 -113069.3854 997.7491 4.3043 0.0000 35053.4482 -53119.6529 307.1165 -88173.1012 -52934.3476 308.1859 -12486.1879 -341.2453 456114.7856 -1.6137 -1.5529 SMD 3111200 -16.5556 -6.05177 -25.0848 0 0 -225.533 PRESSURE: 3111200 -11983.1 241.496 -229.949 241.496 -11458.6 37.5734 -232.333 44.9146 -12749.1 GPRESSURE: 3111200 753.047 133.362 75.3864 247.604 564.357 115.157 -116.67 274.967 -536.923 PRESSAVG: 3111200 590.423 93.1548 -27.1589 93.1548 341.919 74.5498 -31.5658 87.2621 -978.817 GPRESSAVG: 3111200 586.978 95.0446 -38.3006 94.3299 343.607 54.6845 -37.9129 102.291 -978.598 ENERGY: 3111200 6385.0126 12157.9146 4952.8717 271.4176 -113592.6331 1227.3381 4.5141 0.0000 35429.5523 -53164.0122 310.4117 -88593.5645 -52976.7081 309.0231 -12063.6079 260.1603 453962.1376 -15.4919 -16.0042 LDB: ============= START OF LOAD BALANCING ============== 42497.7 LDB: ============== END OF LOAD BALANCING =============== 42497.7 SMD 3111300 -16.7601 -6.0346 -25.4839 0 0 -87.2472 PRESSURE: 3111300 -12444.9 -12.784 -167.822 -12.784 -11915.8 -289.113 -167.429 -285.234 -13286 GPRESSURE: 3111300 531.224 -98.3243 76.943 73.0865 413.826 -25.138 -92.0921 -54.4394 -794.978 PRESSAVG: 3111300 644.558 87.7843 41.5544 87.7843 380.268 19.8011 40.2131 24.6923 -1010 GPRESSAVG: 3111300 648.89 104.387 43.3476 90.3674 375.931 30.7121 45.0959 15.2634 -1006.85 ENERGY: 3111300 6400.2191 12303.4309 4964.0382 256.3659 -113490.6810 1173.0574 4.6227 0.0000 35174.7289 -53214.2179 308.1791 -88388.9468 -53031.8700 309.1382 -12548.9181 50.0242 454105.2239 4.9407 5.9890 LDB: ============= START OF LOAD BALANCING ============== 42500.1 LDB: TIME 42500.1 LOAD: AVG 1.50418 MAX 1.55548 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2239 LDB: TIME 42500.1 LOAD: AVG 1.50418 MAX 1.55548 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2239 LDB: ============== END OF LOAD BALANCING =============== 42500.1 SMD 3111400 -16.3878 -5.71433 -25.191 0 0 -189.336 PRESSURE: 3111400 -11988.3 72.0773 126.67 72.0773 -12063.7 -548.248 125.963 -540.755 -13935.3 GPRESSURE: 3111400 305.848 136.55 141.337 150.528 -8.51664 -344.523 46.7654 -257.384 -1641.3 PRESSAVG: 3111400 747.411 166.603 -77.7179 166.603 341.527 -58.9173 -78.8378 -51.1755 -1026.42 GPRESSAVG: 3111400 732.054 158.243 -73.6302 165.158 347.362 -56.8519 -80.1301 -44.9989 -1035.62 ENERGY: 3111400 6433.4855 12326.8733 4967.0626 241.2050 -113412.2056 1092.9633 5.6692 0.0000 35120.7554 -53224.1913 307.7062 -88344.9467 -53039.3421 309.4602 -12662.4054 -447.9881 454499.0399 20.8377 14.5977 SMD 3111500 -16.3646 -5.56555 -25.1357 0 0 -208.88 PRESSURE: 3111500 -10772.3 243.71 515.232 243.71 -11798.7 -293.821 507.516 -287.679 -12624.3 GPRESSURE: 3111500 1209.4 168.717 195.424 246.183 352.602 -225.524 202.565 -196.853 -426.378 PRESSAVG: 3111500 596.557 186.177 129.44 186.177 363.075 -131.831 126.404 -125.128 -957.863 GPRESSAVG: 3111500 602.503 178.179 114.483 191.418 360.751 -130.933 132.302 -129.26 -960.926 ENERGY: 3111500 6379.6446 12241.0567 4981.9099 264.7859 -113640.5014 1352.5108 4.8637 0.0000 35188.9157 -53226.8142 308.3034 -88415.7299 -53037.2349 308.5433 -11731.7579 378.5416 454603.9040 0.5897 0.7763 SMD 3111600 -16.7792 -5.96774 -25.0847 0 0 -226.938 PRESSURE: 3111600 -11853.7 88.7914 -181.82 88.7914 -12075.7 179.46 -185.445 198.504 -12994.5 GPRESSURE: 3111600 535.803 -42.6331 -35.9899 -74.8813 125.395 138.782 -121.539 119.595 -1033.75 PRESSAVG: 3111600 697.423 150.54 181.905 150.54 242.519 -198.231 173.217 -185.757 -1040.34 GPRESSAVG: 3111600 700.74 157.739 183.622 140.907 251.689 -209.368 170.703 -182.457 -1035.55 ENERGY: 3111600 6400.0413 12142.8742 4965.4721 257.9720 -113879.3424 1490.1016 3.8816 0.0000 35459.7884 -53159.2112 310.6766 -88618.9996 -52972.5086 309.2823 -12307.9478 -124.1825 455132.5484 -33.4642 -27.7080 SMD 3111700 -16.6386 -5.84541 -24.9716 0 0 -266.602 PRESSURE: 3111700 -11490.8 495.385 -115.422 495.385 -11959 305.683 -113.319 322.724 -13396.8 GPRESSURE: 3111700 658.604 225.36 -26.3426 105.756 197.857 77.427 -73.8892 96.1414 -1274.33 PRESSAVG: 3111700 722.266 232.776 -14.9054 232.776 303.255 64.7388 -15.9708 84.0395 -1082.83 GPRESSAVG: 3111700 723.77 229.731 -4.41558 242.523 296.082 79.1681 -18.9678 91.2586 -1074.31 ENERGY: 3111700 6363.5488 12145.0939 4971.8527 244.9279 -113531.2953 1186.7508 4.6940 0.0000 35332.2377 -53282.1897 309.5591 -88614.4274 -53089.1071 308.9449 -12282.1949 -139.2907 454578.3939 -19.1039 -18.1524 SMD 3111800 -16.5762 -5.45411 -25.3545 0 0 -133.918 PRESSURE: 3111800 -11894.3 220.067 277.658 220.067 -12173 -119.502 270.95 -107.489 -13389.2 GPRESSURE: 3111800 575.169 195.092 194.967 22.8845 120.808 -80.2167 10.6525 6.65391 -1067.98 PRESSAVG: 3111800 737.09 60.3773 86.418 60.3773 302.586 54.1091 82.2432 70.5776 -979.451 GPRESSAVG: 3111800 740.299 53.5318 91.644 66.4114 312.005 59.8199 82.6634 58.5208 -973.938 ENERGY: 3111800 6389.2593 12209.5851 4998.1558 233.9016 -113451.9353 1034.9498 2.3939 0.0000 35255.5244 -53328.1653 308.8870 -88583.6897 -53142.5281 308.8279 -12485.5178 -124.0004 454153.5144 20.0749 26.1221 SMD 3111900 -16.6925 -5.15707 -25.515 0 0 -78.5213 PRESSURE: 3111900 -11771.6 -2.22797 203.732 -2.22797 -12815.1 90.3257 191.267 100.087 -13464.7 GPRESSURE: 3111900 624.814 -77.5448 -5.12403 -155.634 -92.2944 23.0799 78.8694 87.6251 -1275.94 PRESSAVG: 3111900 806.722 4.53856 37.9026 4.53856 207.396 57.9405 26.4307 66.3961 -991.914 GPRESSAVG: 3111900 801.922 5.33824 34.8306 -0.264944 213.496 48.2795 24.5693 70.4146 -993.751 ENERGY: 3111900 6340.7991 12283.5545 4955.1189 255.4040 -113309.1173 1127.9925 3.6431 0.0000 35014.4471 -53328.1582 306.7748 -88342.6053 -53139.8261 308.1247 -12683.7892 -247.8066 455668.7710 7.4012 7.2225 SMD 3112000 -16.2492 -5.48147 -25.2756 0 0 -162.022 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3112000 -11031 216.442 345.889 216.442 -12024 -449.847 333.062 -452.403 -12725.6 GPRESSURE: 3112000 1406.35 -8.71066 163.544 127.303 669.816 -277.667 163.226 33.7798 -391.147 PRESSAVG: 3112000 767.767 156.118 29.2871 156.118 142.232 -10.1209 17.7181 -6.57751 -1024.03 GPRESSAVG: 3112000 777.011 164.339 26.9564 141.589 130.835 -12.427 20.857 -1.19805 -1037.57 TIMING: 3112000 CPU: 42508.5, 0.0229764/step Wall: 42508.5, 0.0229764/step, 26.4675 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3112000 6391.5269 12254.7745 4941.5450 230.9096 -113500.3096 1335.8317 4.6679 0.0000 35030.5971 -53310.4567 306.9163 -88341.0538 -53121.9604 307.7893 -11926.8800 561.6739 455102.5213 -38.0115 -43.2409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3112000 WRITING COORDINATES TO DCD FILE AT STEP 3112000 WRITING COORDINATES TO RESTART FILE AT STEP 3112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3112000 FINISHED WRITING RESTART VELOCITIES SMD 3112100 -16.1335 -5.65548 -25.182 0 0 -194.897 PRESSURE: 3112100 -12337.2 74.8877 -438.163 74.8877 -13052.8 -132.175 -453.69 -136.556 -13605.9 GPRESSURE: 3112100 218.084 -80.7134 -352.016 -120.127 -403.64 -123.532 -312.556 -77.923 -1340.62 PRESSAVG: 3112100 841.417 160.248 -33.0263 160.248 76.8112 -46.8602 -46.3889 -51.1452 -960.524 GPRESSAVG: 3112100 837.373 163.734 -37.9351 173.847 67.6434 -38.6224 -44.0349 -69.9531 -960.015 ENERGY: 3112100 6458.0698 12207.3834 4942.1135 265.7890 -113315.8215 1082.7422 4.0826 0.0000 35047.4055 -53308.2356 307.0636 -88355.6411 -53112.5130 307.7953 -12998.6231 -508.7266 455451.4158 -14.0984 -18.3329 SMD 3112200 -16.235 -5.26254 -25.3897 0 0 -123.083 PRESSURE: 3112200 -10997.9 223.639 79.8724 223.639 -12302.8 -214.695 71.0441 -208.424 -12943.9 GPRESSURE: 3112200 1349.07 207.111 177.897 264.664 269.137 -210.265 125.272 -195.497 -913.179 PRESSAVG: 3112200 1005.91 144.805 -146.969 144.805 54.8261 66.254 -161.238 63.5425 -1073.65 GPRESSAVG: 3112200 997.387 135.786 -146.186 153.126 59.2709 58.5167 -162.029 68.4914 -1070.97 ENERGY: 3112200 6427.5503 12236.4260 4938.6339 251.6208 -113378.9218 1148.5640 2.3184 0.0000 35112.4488 -53261.3595 307.6334 -88373.8083 -53076.0566 308.0871 -12081.5463 235.0104 454990.5409 -4.3051 -4.7690 SMD 3112300 -16.2067 -5.41074 -25.5553 0 0 -65.9079 PRESSURE: 3112300 -10853.5 -120.005 -244.204 -120.005 -12343.3 -6.44808 -254.211 6.21233 -13786 GPRESSURE: 3112300 842.874 161.759 -3.06351 89.7126 -190.076 -57.4877 123.621 -43.3123 -1608.96 PRESSAVG: 3112300 936.491 193.197 58.3551 193.197 94.2133 -3.11319 50.8318 4.12541 -1008.46 GPRESSAVG: 3112300 932.629 190.107 71.9004 183.278 91.4268 4.79337 46.7554 13.6509 -1009.13 ENERGY: 3112300 6489.3833 12220.0647 4965.1792 226.8694 -113580.0857 1183.1421 3.0610 0.0000 35166.8073 -53325.5787 308.1097 -88492.3860 -53137.3523 308.4707 -12327.5713 -318.7193 455347.0434 7.4145 4.9747 SMD 3112400 -16.4764 -5.68347 -25.2506 0 0 -172.091 PRESSURE: 3112400 -10605.6 -104.388 -335.855 -104.388 -12217.8 191.248 -347.872 204.537 -13237.4 GPRESSURE: 3112400 1001.01 126.571 -265.4 171.393 -188.174 307.291 -82.3951 185.579 -1204.98 PRESSAVG: 3112400 947.905 75.345 29.1338 75.345 79.5508 40.673 19.6382 53.0021 -1019.19 GPRESSAVG: 3112400 943.563 79.7551 28.1335 79.9119 77.5222 27.1392 18.8078 64.1046 -1015.63 ENERGY: 3112400 6439.8393 12321.5033 4928.9927 248.8527 -113404.2426 1049.4055 2.9020 0.0000 35031.9861 -53380.7608 306.9285 -88412.7469 -53190.9348 307.7700 -12020.2779 -130.7138 455662.3095 2.7546 1.8183 SMD 3112500 -16.5905 -5.52351 -25.7895 0 -0 14.7494 PRESSURE: 3112500 -10971.5 100.68 183.167 100.68 -11502.1 -21.3332 176.104 -4.09274 -12731.7 GPRESSURE: 3112500 936.455 198.189 183.211 226.522 554.193 117.534 136.896 -22.5578 -967.436 PRESSAVG: 3112500 928.249 84.4795 31.8972 84.4795 185.522 -6.77384 22.0627 10.5659 -1037.4 GPRESSAVG: 3112500 938.975 84.6312 20.1298 82.3214 188.931 2.14793 30.4503 -0.736705 -1038.26 ENERGY: 3112500 6449.4996 12155.0559 4978.7038 244.9372 -113558.4296 1174.0831 2.9139 0.0000 35147.1745 -53406.0617 307.9377 -88553.2362 -53222.0630 308.2707 -11735.0888 174.4040 455632.6232 25.4568 29.8810 SMD 3112600 -16.2768 -5.59764 -25.4939 0 0 -88.2567 PRESSURE: 3112600 -11757 -123.579 174.183 -123.579 -11795.2 -207.113 161.534 -193.709 -13141.9 GPRESSURE: 3112600 475.585 65.488 162.83 84.7315 160.459 7.39648 180.371 79.1641 -1159.69 PRESSAVG: 3112600 756.637 14.346 97.414 14.346 157.006 35.3895 87.8567 50.8803 -983.66 GPRESSAVG: 3112600 774.09 15.2186 102.608 7.98892 170.076 38.8389 86.3472 49.2554 -986.434 ENERGY: 3112600 6373.8933 12254.0529 4971.1703 246.4104 -113513.6148 1113.9773 2.6385 0.0000 35135.3257 -53416.1462 307.8339 -88551.4719 -53224.5465 308.2253 -12231.3713 -174.5475 455160.0542 -23.3390 -14.0897 SMD 3112700 -16.3159 -5.7021 -25.3954 0 0 -122.822 PRESSURE: 3112700 -11720.4 125.157 127.105 125.157 -12637.1 -37.8784 114.999 -17.1096 -13173.3 GPRESSURE: 3112700 600.995 -131.609 48.4056 208.788 -336.348 118.275 74.4788 76.4556 -1141.24 PRESSAVG: 3112700 799.121 71.111 -6.46648 71.111 257.131 -109.122 -19.8882 -94.2637 -949.574 GPRESSAVG: 3112700 788.877 67.1776 -1.62664 68.5596 250.135 -119.512 -25.3566 -87.8445 -938.665 ENERGY: 3112700 6400.0495 12156.6099 4987.6443 249.9792 -113467.5754 1190.6243 3.0249 0.0000 35103.5126 -53376.1307 307.5551 -88479.6434 -53187.3585 307.8532 -12510.2797 -292.1982 456390.0007 35.5593 33.4492 SMD 3112800 -16.4819 -5.36574 -25.5103 0 0 -83.2826 PRESSURE: 3112800 -11493.3 -139.88 333.32 -139.88 -12313.1 113.516 331.37 130.94 -12677.1 GPRESSURE: 3112800 947.724 -5.72753 112.67 -44.4668 194.788 226.424 310.482 9.97397 -562.046 PRESSAVG: 3112800 828.727 42.3601 178.162 42.3601 311.997 1.68775 173.018 24.3997 -1010.22 GPRESSAVG: 3112800 830.674 43.5854 163.159 41.5832 305.418 7.28173 187.135 8.95321 -1007.34 ENERGY: 3112800 6424.1377 12219.1509 4994.4110 244.8395 -113716.6536 1246.1706 1.5657 0.0000 35188.1873 -53398.1910 308.2970 -88586.3783 -53213.1837 308.1394 -12161.1723 193.4887 455512.5432 43.5026 42.9183 SMD 3112900 -16.3616 -5.27357 -25.5365 0 0 -74.5216 PRESSURE: 3112900 -10675.5 6.44477 22.6082 6.44477 -12368 -247.592 26.9713 -229.864 -13406.3 GPRESSURE: 3112900 1272.65 6.46006 68.5549 216.506 381.463 -39.8599 190.242 -152.727 -1104.1 PRESSAVG: 3112900 781.352 53.1489 190.253 53.1489 222.201 -106.524 191.411 -90.5107 -1076.46 GPRESSAVG: 3112900 765.917 44.4814 201.877 69.0869 234.369 -109.439 174.153 -82.6554 -1073.3 ENERGY: 3112900 6363.6074 12300.2777 4951.3658 232.7200 -113717.9184 1311.8765 2.9693 0.0000 35160.6439 -53394.4578 308.0557 -88555.1017 -53210.6688 307.8341 -12149.9372 183.3397 456390.4735 -24.3029 -24.3367 SMD 3113000 -16.7632 -5.20382 -25.5032 0 0 -86.4178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3113000 -11347.7 -266.722 198.08 -266.722 -12413 -350.018 197.022 -337.887 -13600.1 GPRESSURE: 3113000 867.512 -226.529 299.683 -226.364 197.745 -235.687 258.233 -201.982 -1162.76 PRESSAVG: 3113000 916.17 24.8685 59.8363 24.8685 170.889 -127.856 62.4273 -111.628 -1067.09 GPRESSAVG: 3113000 920.159 36.2113 57.8515 12.8879 169.7 -126.046 59.4543 -97.1903 -1076.84 TIMING: 3113000 CPU: 42531.4, 0.0229134/step Wall: 42531.4, 0.0229134/step, 26.3886 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3113000 6463.8219 12239.1433 4945.6918 250.3477 -113859.0904 1433.0530 2.4151 0.0000 35190.8050 -53333.8125 308.3199 -88524.6175 -53150.4502 308.6209 -12453.5906 -32.4999 455418.8065 6.6555 4.3406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3113000 WRITING COORDINATES TO DCD FILE AT STEP 3113000 WRITING COORDINATES TO RESTART FILE AT STEP 3113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3113000 FINISHED WRITING RESTART VELOCITIES SMD 3113100 -16.0906 -5.3693 -25.4061 0 0 -120.504 PRESSURE: 3113100 -11713.1 -56.3808 -242.862 -56.3808 -12507.3 -58.3028 -253.226 -40.8337 -13521.7 GPRESSURE: 3113100 511.383 -63.8369 -80.6692 -260.643 -53.0209 31.6394 -123.655 -130.922 -1235.55 PRESSAVG: 3113100 833.098 30.8791 19.5374 30.8791 209.415 -54.4051 14.8979 -39.948 -937.572 GPRESSAVG: 3113100 845.235 27.663 24.5092 42.2936 195.033 -58.5271 21.1855 -56.0762 -943.877 ENERGY: 3113100 6421.1100 12266.5151 4913.0558 234.7509 -113842.9499 1324.3264 3.4142 0.0000 35292.9682 -53386.8094 309.2150 -88679.7776 -53203.8933 309.2924 -12580.7018 -259.0621 455243.7301 34.9803 32.1307 SMD 3113200 -15.5434 -5.52451 -25.6455 0 0 -37.6972 PRESSURE: 3113200 -10521.4 62.503 -11.0267 62.503 -12019.3 -179.704 -21.0112 -157.907 -12732.8 GPRESSURE: 3113200 1607.16 26.4112 -175.421 130.876 399.522 46.6685 -52.4671 -31.4533 -453.151 PRESSAVG: 3113200 766.622 106.083 -0.112698 106.083 202.431 -128.41 -7.10387 -107.832 -1000.05 GPRESSAVG: 3113200 761.456 106.029 -10.4249 89.3397 209.572 -126.711 -11.7546 -99.8997 -999.802 ENERGY: 3113200 6311.1096 12204.6679 4922.9390 248.6861 -113529.9949 1377.6879 2.6033 0.0000 35086.3148 -53375.9862 307.4045 -88462.3010 -53185.7095 308.1961 -11757.8305 517.8435 455870.7228 -10.3339 -9.5914 SMD 3113300 -15.5096 -5.87351 -25.6506 0 0 -36.2811 PRESSURE: 3113300 -11986.1 104.121 -282.344 104.121 -11982.1 -125.806 -289.818 -106.225 -13416.1 GPRESSURE: 3113300 588.151 169.561 -179.018 165.244 245.818 -29.8008 -160.974 57.1964 -931.517 PRESSAVG: 3113300 869.56 45.8506 -40.802 45.8506 177.398 15.043 -50.1301 36.8945 -1070.61 GPRESSAVG: 3113300 868.833 45.4817 -38.1527 53.2804 176.985 13.9573 -40.0445 32.4759 -1063.93 ENERGY: 3113300 6460.2288 12045.7682 4993.3518 247.2664 -113688.0193 1473.1587 3.3271 0.0000 35158.6340 -53306.2844 308.0381 -88464.9184 -53127.2850 308.0529 -12461.4261 -32.5158 455966.6787 -7.8826 -6.0364 SMD 3113400 -15.3425 -5.66051 -25.6066 0 0 -51.9176 PRESSURE: 3113400 -11665.3 19.9115 -203.887 19.9115 -12203.1 -530.015 -216.115 -506.905 -13099.3 GPRESSURE: 3113400 815.664 -7.06227 -97.513 83.2929 86.2208 -161.603 -307.041 -345.627 -990.303 PRESSAVG: 3113400 793.75 10.2593 89.4173 10.2593 240.7 -47.8423 78.5521 -27.3074 -1041.25 GPRESSAVG: 3113400 798.017 16.1857 87.5061 20.3421 242.79 -51.0596 81.628 -29.4584 -1042.73 ENERGY: 3113400 6410.2201 12182.8026 4980.6333 245.0284 -113624.0819 1296.1574 5.1201 0.0000 35182.7722 -53321.3478 308.2496 -88504.1200 -53135.7246 308.0655 -12322.5580 -29.4731 454927.8358 -2.2680 -0.6409 SMD 3113500 -15.494 -5.33943 -25.7931 0 -0 12.5477 PRESSURE: 3113500 -11320.2 148.414 -60.0331 148.414 -11999.8 -325.294 -68.6402 -308.784 -13190.3 GPRESSURE: 3113500 765.94 116.999 -35.4435 108.783 192.435 -114.555 -207.566 -207.152 -940.769 PRESSAVG: 3113500 908.7 137.002 -31.0735 137.002 292.63 -1.36613 -40.9537 19.826 -1214.24 GPRESSAVG: 3113500 901.338 138.909 -23.5226 126.427 291.691 13.2815 -50.1733 22.6657 -1213.85 ENERGY: 3113500 6440.7672 12196.7407 4930.4827 247.6273 -113523.8318 1114.8907 2.9193 0.0000 35233.4391 -53356.9648 308.6935 -88590.4039 -53168.2052 308.0327 -12170.1151 5.8689 455062.7861 -4.3039 -6.9397 SMD 3113600 -15.7096 -5.42246 -25.92 0 -0 56.2692 PRESSURE: 3113600 -12106.2 97.4107 47.2535 97.4107 -12217 -23.7706 53.5862 5.2122 -13551.3 GPRESSURE: 3113600 116.26 131.787 -2.82997 43.012 -156.555 -155.87 111.326 -71.9745 -1240.38 PRESSAVG: 3113600 731.77 40.6607 -55.7071 40.6607 282.351 122.253 -54.7513 146.556 -1023.66 GPRESSAVG: 3113600 737.099 32.3163 -56.8782 41.5713 272.914 118.475 -44.9815 142.983 -1026.44 ENERGY: 3113600 6565.1476 12257.9848 4960.1351 241.8926 -113390.4030 1048.8191 4.5703 0.0000 35006.5992 -53305.2543 306.7061 -88311.8535 -53130.1778 308.2793 -12624.8172 -426.8907 456602.4755 -3.1798 -5.4758 SMD 3113700 -15.8547 -5.63207 -25.5473 0 0 -73.5361 PRESSURE: 3113700 -11101.9 -70.1236 297.3 -70.1236 -11682.9 347.824 305.097 369.461 -13284.7 GPRESSURE: 3113700 1144 -57.7064 209.823 -69.8518 510.026 43.9094 175.055 302.942 -1174.04 PRESSAVG: 3113700 813.009 79.9392 50.3728 79.9392 406.446 32.9956 60.5268 56.8369 -1130.76 GPRESSAVG: 3113700 805.234 87.351 49.1303 83.3195 408.725 33.1117 56.4827 56.5269 -1127.55 ENERGY: 3113700 6464.7724 12329.4537 4894.7419 238.9128 -113651.5932 1343.7905 5.7184 0.0000 35065.7420 -53308.4614 307.2242 -88374.2034 -53122.1107 308.5870 -12023.1483 159.9959 455404.8954 29.5637 28.8021 SMD 3113800 -15.8848 -5.41623 -25.63 0 0 -45.1616 PRESSURE: 3113800 -11036.1 196.67 34.8111 196.67 -12025.7 -180.552 34.7638 -161.388 -12940.6 GPRESSURE: 3113800 736.563 76.7953 -50.5547 23.3029 88.4936 -176.614 12.5278 97.8672 -924.296 PRESSAVG: 3113800 830.67 27.2654 -16.796 27.2654 349.433 -8.69498 -12.3611 16.0305 -1165.28 GPRESSAVG: 3113800 827.17 22.515 -14.5043 24.287 351.919 -18.5922 -13.8075 26.1145 -1165 ENERGY: 3113800 6435.9384 12245.3399 4912.6372 257.3870 -113679.1324 1385.3932 5.2070 0.0000 35039.5393 -53397.6904 306.9947 -88437.2297 -53209.5093 308.0750 -12000.8049 -33.0800 455823.9259 4.9414 4.6961 SMD 3113900 -15.9558 -5.53015 -25.6074 0 0 -53.3557 PRESSURE: 3113900 -11260 -10.9097 -113.861 -10.9097 -11879.2 -42.2349 -116.496 -16.2164 -13638.8 GPRESSURE: 3113900 824.355 -24.3446 200.121 15.948 118.106 128.066 -68.3312 249.733 -1256.82 PRESSAVG: 3113900 707.453 57.1913 107.889 57.1913 356.677 -38.6645 105.808 -18.2241 -1164.38 GPRESSAVG: 3113900 717.588 57.6722 104.732 49.4049 359.077 -26.0132 106.25 -23.4044 -1168.81 ENERGY: 3113900 6463.4601 12132.0332 4980.3155 244.2551 -113199.5448 983.0262 4.2849 0.0000 34930.0869 -53462.0829 306.0357 -88392.1698 -53279.0605 307.6855 -12259.3585 -104.7858 456125.0398 -33.4163 -30.7152 SMD 3114000 -16.123 -5.3968 -25.3357 0 0 -148.083 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3114000 -11330.2 -94.2078 114.623 -94.2078 -11648.2 306.708 117.745 324.735 -12948.9 GPRESSURE: 3114000 905.371 68.8413 107.045 58.3562 741.24 365.963 48.5529 328.372 -545.198 PRESSAVG: 3114000 803.264 7.29247 62.3948 7.29247 296.952 45.5408 64.4002 65.5451 -1074.36 GPRESSAVG: 3114000 801.3 0.0842175 58.2283 17.2805 307.64 34.276 63.2122 74.3291 -1068.01 TIMING: 3114000 CPU: 42554.4, 0.0229818/step Wall: 42554.4, 0.0229817/step, 26.4609 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3114000 6357.9685 12182.2863 4950.0132 242.8880 -113564.2884 1205.6023 2.5065 0.0000 35106.3453 -53516.6784 307.5800 -88623.0237 -53331.5816 306.5970 -11975.7464 367.1377 455750.9082 8.6195 13.6447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3114000 WRITING COORDINATES TO DCD FILE AT STEP 3114000 WRITING COORDINATES TO RESTART FILE AT STEP 3114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3114000 FINISHED WRITING RESTART VELOCITIES SMD 3114100 -15.8666 -5.37447 -25.2778 0 0 -168.564 PRESSURE: 3114100 -11129.5 -195.778 -319.581 -195.778 -12128.8 -288.018 -322.414 -266.071 -13271.4 GPRESSURE: 3114100 1141.86 40.8421 -155.886 -145.46 228.427 -115.093 -395.077 10.2152 -874.59 PRESSAVG: 3114100 749.175 60.5287 -25.4691 60.5287 275.895 21.2055 -23.7365 41.2261 -1176.87 GPRESSAVG: 3114100 752.054 74.9632 -19.5143 61.787 270.237 28.4881 -30.8558 26.4439 -1177.32 ENERGY: 3114100 6413.2023 12231.6317 5026.8094 230.7048 -113699.6320 1236.5311 2.9297 0.0000 34981.8159 -53576.0072 306.4889 -88557.8231 -53394.0414 307.3484 -12176.5741 165.2328 454441.0488 -50.5997 -51.6755 SMD 3114200 -15.8559 -5.24574 -25.096 0 0 -232.062 PRESSURE: 3114200 -11470.8 -168.114 29.0584 -168.114 -12308.3 -305.443 28.4809 -288.333 -13279.7 GPRESSURE: 3114200 823.09 -339.617 -95.7194 -67.3807 239.838 -135.713 33.8306 -47.6199 -1264.3 PRESSAVG: 3114200 854.781 159.153 13.7993 159.153 271.595 45.0454 11.3964 65.6644 -954.461 GPRESSAVG: 3114200 855.951 135.269 0.935918 148.268 271.043 43.4389 7.61428 72.9527 -966.476 ENERGY: 3114200 6356.5444 12122.4846 5018.4084 244.0517 -113365.1881 1072.2284 2.1386 0.0000 34946.1593 -53603.1727 306.1765 -88549.3320 -53422.1424 307.4010 -12352.9724 -67.1237 455666.2785 57.3052 53.5060 SMD 3114300 -15.9695 -5.80297 -25.2101 0 0 -192.764 PRESSURE: 3114300 -11463.1 -367.375 98.0648 -367.375 -11917.8 53.0734 93.6073 58.6549 -12911.8 GPRESSURE: 3114300 941.437 -182.775 -8.72101 -171.537 626.443 39.5877 -140.35 55.6673 -837.282 PRESSAVG: 3114300 791.521 -22.6517 8.33533 -22.6517 207.718 31.6802 6.43576 42.2183 -1012.69 GPRESSAVG: 3114300 795.817 -0.0794446 16.8815 -16.9459 197.45 24.7322 8.79761 37.7991 -1005.13 ENERGY: 3114300 6368.3256 12049.7487 4969.2011 239.5909 -113846.7005 1466.0418 1.2291 0.0000 35163.3918 -53589.1716 308.0798 -88752.5634 -53409.7729 306.9828 -12097.5870 243.5331 455719.0631 -4.4848 -3.9528 SMD 3114400 -15.88 -5.29164 -24.9777 0 0 -273.864 PRESSURE: 3114400 -11882.7 239.754 109.976 239.754 -12477.5 -192.828 111.155 -188.447 -13254.7 GPRESSURE: 3114400 258.643 71.3793 -105.367 137.571 -44.9296 -21.8463 -30.4536 -145.686 -1495.61 PRESSAVG: 3114400 712.92 153.31 -37.1477 153.31 275.021 100.52 -36.0705 105.237 -919.684 GPRESSAVG: 3114400 693.244 151.447 -27.0866 148.044 280.965 105.426 -52.6332 112.233 -914.255 ENERGY: 3114400 6410.2046 12143.7251 4955.5733 241.5332 -113694.9848 1336.6879 0.7588 0.0000 35009.1076 -53597.3942 306.7280 -88606.5018 -53411.4632 308.4245 -12538.2934 -427.2978 457749.8210 22.7524 19.9846 SMD 3114500 -16.3189 -5.46075 -25.5832 0 0 -63.8623 PRESSURE: 3114500 -11073.6 149.815 -198.6 149.815 -11915.7 46.6229 -192.531 42.6259 -12299.5 GPRESSURE: 3114500 1464.54 -109.607 -181.75 -86.9692 341.931 -97.829 -30.6485 -42.9279 -412.815 PRESSAVG: 3114500 681.326 118.319 -60.5151 118.319 303.58 103.437 -58.4797 103.921 -1018.66 GPRESSAVG: 3114500 685.575 117.023 -69.7786 126.255 309.317 98.7138 -40.7444 92.5597 -1025.57 ENERGY: 3114500 6289.8033 12231.7561 4920.7580 260.1223 -113916.4935 1560.7083 0.7693 0.0000 35126.0711 -53526.5051 307.7528 -88652.5762 -53334.2917 307.8834 -11762.9646 464.5527 456665.4418 -11.2529 -10.2270 SMD 3114600 -15.9707 -5.32242 -25.4732 0 0 -102.428 PRESSURE: 3114600 -11605.4 262.382 -195.645 262.382 -12039.7 181.577 -195.333 174.599 -13413.7 GPRESSURE: 3114600 642.964 24.4314 -143.335 90.0354 95.1788 132.727 82.116 56.9724 -1422.91 PRESSAVG: 3114600 682.678 147.62 -15.8135 147.62 249.47 69.2532 -11.0678 66.3941 -939.607 GPRESSAVG: 3114600 692.475 132.273 -16.5489 153.883 250.21 84.4713 -3.82089 73.2563 -938.721 ENERGY: 3114600 6398.3558 12203.1600 4923.9142 253.9217 -113607.3201 1299.7928 0.9069 0.0000 34936.9567 -53590.3120 306.0959 -88527.2687 -53400.4815 307.1758 -12352.9210 -228.2555 457472.2960 -2.4861 1.3211 SMD 3114700 -16.5211 -5.09822 -25.5233 0 0 -85.3632 PRESSURE: 3114700 -11350.9 200.24 8.73423 200.24 -12230.8 -15.2878 9.82487 -17.236 -13404.7 GPRESSURE: 3114700 660.763 258.485 -150.452 92.7183 7.29288 12.8931 137.009 113.305 -1139.58 PRESSAVG: 3114700 747.708 85.6506 -24.4723 85.6506 241.491 140.777 -22.5932 133.903 -965.008 GPRESSAVG: 3114700 746.038 96.2795 -26.9075 78.1735 241.907 138.133 -27.9563 135.195 -959.468 ENERGY: 3114700 6484.1899 12072.2327 4968.6637 253.0500 -113717.2089 1419.0318 0.3708 0.0000 35017.0274 -53502.6426 306.7974 -88519.6700 -53326.2535 307.3867 -12328.7655 -157.1760 456548.2020 8.0636 9.4922 SMD 3114800 -16.8506 -4.78636 -25.4077 0 0 -125.859 PRESSURE: 3114800 -12091.7 76.8221 -119.955 76.8221 -11987.8 138.136 -119.349 141.47 -12741.7 GPRESSURE: 3114800 397.34 14.8051 -21.5263 94.7241 500.681 66.8495 51.9973 26.1239 -657.423 PRESSAVG: 3114800 680.227 134.809 -20.5607 134.809 405.95 66.8301 -17.9194 70.8137 -992.244 GPRESSAVG: 3114800 674.505 149.005 -14.5679 132.136 402.017 65.3311 -12.9359 71.37 -988.767 ENERGY: 3114800 6397.9708 12236.1739 4943.7238 240.0249 -113860.8326 1415.6070 1.1581 0.0000 35025.7571 -53600.4169 306.8739 -88626.1740 -53417.5809 308.3564 -12273.7033 80.1992 456315.8565 31.3110 29.2516 SMD 3114900 -16.1328 -5.35063 -25.3512 0 0 -145.827 PRESSURE: 3114900 -11940.3 -293.023 -35.1043 -293.023 -12425.2 -122.99 -31.5496 -109.643 -12771.7 GPRESSURE: 3114900 454.144 47.3449 38.6621 -201.178 141.302 -103.247 34 -34.4071 -863.397 PRESSAVG: 3114900 669.412 49.6624 36.0271 49.6624 253.363 57.9764 39.4014 66.3513 -1021.62 GPRESSAVG: 3114900 679.178 38.6457 34.2871 48.2608 250.102 58.4921 42.9409 61.299 -1024.46 ENERGY: 3114900 6425.7296 12215.1196 4950.4427 267.7003 -113714.1191 1241.6512 1.5681 0.0000 34894.0189 -53717.8886 305.7197 -88611.9075 -53531.8707 307.4387 -12379.0627 -89.3171 457169.2227 -32.9496 -31.7271 SMD 3115000 -15.8912 -4.66148 -25.5497 0 0 -77.2323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3115000 -11710.3 -342.383 -10.0972 -342.383 -11935.4 369.201 -10.1518 385.14 -13214.4 GPRESSURE: 3115000 698.546 157.86 -61.439 85.01 389.237 197.296 162.566 -7.74481 -933.331 PRESSAVG: 3115000 696.845 75.758 -30.7301 75.758 348.873 18.6113 -28.3551 31.1389 -1043.56 GPRESSAVG: 3115000 689.292 84.0082 -33.2027 87.4138 349.356 7.88414 -34.4106 22.0004 -1054.26 TIMING: 3115000 CPU: 42577.4, 0.0229587/step Wall: 42577.4, 0.0229587/step, 26.428 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3115000 6393.0840 12160.7007 4907.6645 256.5574 -113998.1524 1405.1864 1.3269 0.0000 35168.4063 -53705.2262 308.1237 -88873.6324 -53518.0214 306.7451 -12286.6841 51.4841 456793.2844 0.7191 -5.2035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3115000 WRITING COORDINATES TO DCD FILE AT STEP 3115000 WRITING COORDINATES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART VELOCITIES SMD 3115100 -15.8696 -4.83062 -25.5067 0 0 -92.5236 PRESSURE: 3115100 -11897.2 197.656 -237.654 197.656 -12496.7 171.12 -232.479 187.334 -13993.7 GPRESSURE: 3115100 301.603 155.265 -68.4292 178.803 -111.21 299.852 -47.156 132.174 -1503.97 PRESSAVG: 3115100 741.445 21.6775 -15.3576 21.6775 453.466 78.2299 -10.5719 93.9058 -1154.74 GPRESSAVG: 3115100 739.65 4.13983 -12.0833 19.6333 446.859 88.2087 -13.3788 101.489 -1147.91 ENERGY: 3115100 6385.1471 12335.4820 4960.8136 249.6027 -113765.9376 1168.3859 3.3671 0.0000 34923.2759 -53739.8633 305.9760 -88663.1392 -53552.0577 307.2639 -12795.8594 -437.8599 457330.6805 13.3901 12.8654 SMD 3115200 -16.0788 -4.63878 -25.549 0 0 -78.1505 PRESSURE: 3115200 -11976.1 389.453 -325.336 389.453 -11709.3 120.987 -321.184 127.743 -13347.6 GPRESSURE: 3115200 407.723 369.076 -171.563 369.634 454.207 43.4653 75.7903 74.0641 -1015.65 PRESSAVG: 3115200 630.46 181.061 65.3471 181.061 335.72 74.2437 70.1627 86.7303 -1053.68 GPRESSAVG: 3115200 628.433 176.648 77.3891 178.207 335.26 68.8162 70.0717 92.9636 -1048.66 ENERGY: 3115200 6374.5988 12124.5086 4952.4878 230.9662 -113809.2306 1229.8919 3.5203 0.0000 35152.3459 -53740.9111 307.9830 -88893.2570 -53550.5219 306.6319 -12344.2976 -51.2397 456569.6442 -29.1669 -28.3216 LDB: ============= START OF LOAD BALANCING ============== 42589.5 LDB: ============== END OF LOAD BALANCING =============== 42589.5 SMD 3115300 -16.2058 -4.81389 -25.8503 0 -0 26.1675 PRESSURE: 3115300 -11302.6 -58.0223 -332.935 -58.0223 -11571.4 -88.5255 -339.368 -77.2916 -13133.7 GPRESSURE: 3115300 1134.63 32.2633 -85.6777 -14.2586 695.511 133.748 -114.536 60.6303 -905.19 PRESSAVG: 3115300 568.105 36.0166 12.814 36.0166 420.046 58.4502 12.9209 66.8672 -1011.67 GPRESSAVG: 3115300 568.466 47.0858 1.99107 25.0637 417.114 55.4152 18.5222 64.2784 -1018.87 ENERGY: 3115300 6319.9875 12191.9065 4937.8507 250.2724 -114169.9959 1484.7247 3.6603 0.0000 35289.8796 -53691.7142 309.1880 -88981.5938 -53509.6144 307.9887 -12002.5457 308.3173 455503.2709 -7.8414 -11.0983 LDB: ============= START OF LOAD BALANCING ============== 42591.8 LDB: TIME 42591.8 LOAD: AVG 1.51091 MAX 1.54536 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22992 LDB: TIME 42591.8 LOAD: AVG 1.51091 MAX 1.54536 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22992 LDB: ============== END OF LOAD BALANCING =============== 42591.8 SMD 3115400 -16.3222 -5.31547 -25.5953 0 0 -62.7862 PRESSURE: 3115400 -11821.6 471.787 -133.975 471.787 -11766.7 -13.9378 -139.43 -9.87651 -12900.7 GPRESSURE: 3115400 486.572 359.441 115.644 377.307 224.091 89.5715 -75.5821 238.363 -993.685 PRESSAVG: 3115400 662.194 140.836 -10.3122 140.836 275.528 75.3917 -17.8914 80.5944 -1006.37 GPRESSAVG: 3115400 666.117 138.926 -15.8983 150.081 280.904 71.6432 -18.0163 80.7077 -1002.8 ENERGY: 3115400 6395.2459 12250.5894 4916.7086 262.0291 -114043.1668 1308.7028 2.2996 0.0000 35088.8805 -53818.7109 307.4269 -88907.5914 -53631.1619 308.1601 -12163.0161 -94.3409 455546.6964 -22.8824 -18.5923 SMD 3115500 -16.1956 -5.51496 -25.7609 0 0 -5.5978 PRESSURE: 3115500 -11426.1 575.204 136.036 575.204 -11548 359.021 140.412 376.602 -12874.8 GPRESSURE: 3115500 611.441 468.097 311.701 423.715 439.549 328.663 264.005 548.844 -719.901 PRESSAVG: 3115500 744.196 183.66 30.6846 183.66 358.495 76.1578 30.7398 86.8017 -1057.85 GPRESSAVG: 3115500 742.718 183.502 29.535 187.462 365.702 79.1952 18.1662 85.5303 -1064.74 ENERGY: 3115500 6344.1632 12142.5618 5028.2942 245.2689 -113936.5774 1447.2945 3.5234 0.0000 34947.3922 -53778.0792 306.1873 -88725.4714 -53589.0602 307.3896 -11949.6302 110.3629 454817.9023 14.9458 14.5607 SMD 3115600 -15.7324 -5.18789 -25.7783 0 -0 0.110983 PRESSURE: 3115600 -11697.2 357.918 -3.34628 357.918 -12213.2 227.491 -5.39127 245.381 -14077.5 GPRESSURE: 3115600 539.682 306.542 95.4692 299.143 -121.557 184.393 79.37 39.2531 -1760.41 PRESSAVG: 3115600 802.202 332.298 168.992 332.298 241.194 65.4108 169.117 83.9771 -988.215 GPRESSAVG: 3115600 802.116 347.251 165.142 324.4 241.452 59.9199 172.404 88.8831 -983.194 ENERGY: 3115600 6378.4683 12270.2874 5004.8618 245.1469 -113683.9263 1114.2054 2.8538 0.0000 34906.4489 -53761.6538 305.8286 -88668.1027 -53576.6976 307.2115 -12662.6028 -447.4275 454695.6025 18.3934 20.1248 SMD 3115700 -15.9005 -5.30823 -25.6527 0 0 -43.8753 PRESSURE: 3115700 -11142.8 408.184 240.806 408.184 -11711.1 272.845 233.863 285.069 -13640.8 GPRESSURE: 3115700 928.06 235.902 268.263 224.615 591.192 -40.4726 100.798 135.238 -1216.42 PRESSAVG: 3115700 787.461 253.19 241.71 253.19 314.559 167.755 237.198 184.733 -1105.15 GPRESSAVG: 3115700 788.388 242.415 236.41 255.023 312.847 172.3 234.546 178.714 -1098.33 ENERGY: 3115700 6387.7187 12384.8069 5029.8812 240.1765 -113990.2652 1299.7673 3.7398 0.0000 34902.4181 -53741.7566 305.7933 -88644.1747 -53555.5660 306.9162 -12164.9235 100.9431 453871.2321 -1.0440 0.9691 SMD 3115800 -16.1615 -5.28543 -25.5541 0 0 -78.4794 PRESSURE: 3115800 -11424.7 473.679 90.2339 473.679 -12291.6 -68.2066 90.3979 -60.3738 -13049.6 GPRESSURE: 3115800 902.335 332.413 25.9427 210.958 232.105 -39.7049 82.3484 9.01487 -870.265 PRESSAVG: 3115800 845.312 162.167 102.655 162.167 249.783 145.982 98.3738 153.697 -1020.99 GPRESSAVG: 3115800 844.93 163.187 124.046 164.209 246.319 156.837 90.2258 161.128 -1023.08 ENERGY: 3115800 6371.9841 12119.7459 4956.9824 261.1598 -113518.1773 1107.3409 3.4975 0.0000 34935.3034 -53762.1634 306.0814 -88697.4667 -53574.9603 306.9961 -12255.3177 88.0583 454933.8507 24.7009 22.7217 SMD 3115900 -16.369 -5.00305 -25.8188 0 -0 13.1247 PRESSURE: 3115900 -11292.5 210.595 156.325 210.595 -11554 281.987 150.769 283.844 -12762.2 GPRESSURE: 3115900 952.152 49.304 145.631 -61.9959 718.506 168.527 86.4334 237.4 -473.125 PRESSAVG: 3115900 723.05 225.575 171.817 225.575 282.045 205.902 168.757 210.409 -1036.44 GPRESSAVG: 3115900 725.258 218.136 172.724 228.035 279.374 197.172 179.028 203.868 -1037.59 ENERGY: 3115900 6299.0886 12238.6437 4923.8520 248.5138 -113927.6476 1435.1356 2.1295 0.0000 35097.1665 -53683.1178 307.4995 -88780.2843 -53492.7770 306.9476 -11869.5899 399.1779 454955.0516 -10.4475 -10.9845 SMD 3116000 -16.4566 -4.97198 -25.2567 0 0 -182.47 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3116000 -11724.8 107.506 77.0432 107.506 -12310.1 348.873 88.2157 353.946 -13714.8 GPRESSURE: 3116000 388.48 77.518 -4.94733 195.76 182.579 332.97 -42.0542 37.212 -1408.75 PRESSAVG: 3116000 835.603 146.587 80.9906 146.587 286.511 112.007 84.7272 115.303 -1107.22 GPRESSAVG: 3116000 833.843 155.833 65.4454 144.863 291.366 119.313 84.4978 109.664 -1103.58 TIMING: 3116000 CPU: 42600.3, 0.0229733/step Wall: 42600.3, 0.0229733/step, 26.4385 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3116000 6432.0506 12295.1160 4920.7216 232.1978 -113785.3673 1215.0322 1.8662 0.0000 35111.3502 -53577.0326 307.6238 -88688.3828 -53389.0057 307.8498 -12583.2096 -279.2292 456364.4456 4.9641 7.2082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3116000 WRITING COORDINATES TO DCD FILE AT STEP 3116000 WRITING COORDINATES TO RESTART FILE AT STEP 3116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3116000 FINISHED WRITING RESTART VELOCITIES SMD 3116100 -16.5616 -5.08516 -25.385 0 0 -138.278 PRESSURE: 3116100 -10947.6 -23.0453 -68.6652 -23.0453 -11876.6 -25.7001 -50.8369 -14.2956 -13500.4 GPRESSURE: 3116100 968.604 -79.9852 164.803 -103.086 551.458 -3.59234 97.9947 135.384 -1187.27 PRESSAVG: 3116100 721.885 47.845 2.82461 47.845 234.067 156.775 17.6947 163.403 -1042.29 GPRESSAVG: 3116100 717.433 45.9228 15.287 49.9437 240.7 154.117 17.0137 167.215 -1049.3 ENERGY: 3116100 6331.5530 12247.5567 4965.0051 244.5602 -114192.1089 1528.3414 2.2367 0.0000 35357.0539 -53515.8018 309.7765 -88872.8558 -53333.4326 308.5779 -12108.1673 110.9307 454788.2652 -28.7784 -30.3902 SMD 3116200 -16.2333 -4.98756 -25.1452 0 0 -221.922 PRESSURE: 3116200 -10955 -60.287 265.406 -60.287 -11576.4 45.516 272.713 57.4865 -13059.9 GPRESSURE: 3116200 939.664 -46.8518 228.378 -43.8756 818.338 201.663 420.955 222.839 -667.423 PRESSAVG: 3116200 796.293 -10.6973 190.909 -10.6973 248.524 75.419 203.806 89.082 -1038.94 GPRESSAVG: 3116200 805.055 -17.5275 185.478 -10.7793 245.975 68.1295 209.93 94.3732 -1039.28 ENERGY: 3116200 6401.6346 12310.8440 5005.2120 260.0218 -113921.3486 1275.4045 1.3773 0.0000 35166.9333 -53499.9211 308.1108 -88666.8544 -53320.9557 308.4026 -11863.7781 363.5264 454500.5729 1.9605 3.9163 SMD 3116300 -16.1793 -5.09685 -25.784 0 0 -0.349654 PRESSURE: 3116300 -11320.8 -225.632 331.399 -225.632 -12340.8 -206.936 340.703 -187.821 -13118.1 GPRESSURE: 3116300 646.559 -149.699 267.471 -117.744 242.256 -199.765 290.91 -323.279 -1045.62 PRESSAVG: 3116300 834.92 75.8973 122.695 75.8973 221.32 -9.43431 132.532 4.02812 -973.036 GPRESSAVG: 3116300 838.441 69.4303 118.95 78.4513 216.516 -10.9787 137.554 0.490548 -974.992 ENERGY: 3116300 6339.4074 12231.1660 4950.9852 277.5045 -113674.0827 1363.6760 2.1760 0.0000 35027.5511 -53481.6164 306.8896 -88509.1676 -53298.2539 308.2802 -12259.8793 -52.2685 455769.9033 27.7347 26.6552 SMD 3116400 -16.0087 -4.88554 -25.6202 0 0 -57.6137 PRESSURE: 3116400 -11429.9 -212.797 338.092 -212.797 -12351.6 -87.4303 334.415 -73.3566 -13018.4 GPRESSURE: 3116400 592.591 -128.017 246.221 -302.615 50.9606 62.8949 155.827 -25.2968 -935.812 PRESSAVG: 3116400 903.543 3.04333 131.063 3.04333 128.521 78.3949 135.692 94.6352 -1054.8 GPRESSAVG: 3116400 892.73 18.1024 125.297 -6.2327 133.141 76.6575 137.946 90.8011 -1047.3 ENERGY: 3116400 6414.5058 12208.7190 4980.6048 244.2359 -113679.1127 1045.1241 1.1919 0.0000 35274.2398 -53510.4914 309.0510 -88784.7313 -53333.4037 308.4645 -12266.5898 -97.4198 455165.8108 -7.5780 -7.1427 SMD 3116500 -15.6937 -5.00753 -25.7598 0 0 -9.44972 PRESSURE: 3116500 -11858.8 127.878 66.0482 127.878 -12773.1 -425.103 60.8101 -407.192 -13053 GPRESSURE: 3116500 347.428 145.968 70.8462 208.81 -158.446 -283.076 65.0738 -211.932 -951.11 PRESSAVG: 3116500 875.822 128.059 105.157 128.059 61.9739 32.3639 100.556 50.9611 -861.58 GPRESSAVG: 3116500 876.654 116.665 111.576 132.058 61.0705 34.5302 104.053 53.6408 -859.735 ENERGY: 3116500 6447.4597 12236.4066 4945.2874 243.9087 -113351.2735 903.4913 1.1732 0.0000 35070.6892 -53502.8574 307.2676 -88573.5467 -53322.9198 308.1025 -12561.6455 -254.0423 455992.6308 25.4052 25.9967 SMD 3116600 -15.2143 -4.92253 -25.8618 0 -0 25.6494 PRESSURE: 3116600 -11675.6 209.904 36.0737 209.904 -12865.6 -93.2536 30.7988 -72.8989 -13107.6 GPRESSURE: 3116600 438.828 349.673 35.9124 231.401 -335.008 -124.366 72.2084 204.311 -1051.77 PRESSAVG: 3116600 754.151 20.3886 149.631 20.3886 90.6574 -104.716 144.106 -87.9269 -823.389 GPRESSAVG: 3116600 758.452 28.6284 138.166 24.6286 89.0212 -109.073 138.763 -88.2885 -824.912 ENERGY: 3116600 6329.3038 12169.6939 4953.5564 249.6891 -113603.7786 1200.0827 1.1439 0.0000 35190.5992 -53509.7095 308.3181 -88700.3087 -53311.9583 307.5133 -12549.6063 -315.9818 454836.7395 7.1398 7.5203 SMD 3116700 -15.2224 -4.83653 -25.8406 0 -0 17.9279 PRESSURE: 3116700 -10396.6 228.294 163.958 228.294 -12184.8 -159.822 161.2 -135.563 -12785.5 GPRESSURE: 3116700 1395.97 216.647 -122.814 157.531 250.265 -69.6713 40.4927 80.9905 -646.772 PRESSAVG: 3116700 824.48 -7.37337 72.5298 -7.37337 168.85 39.9434 70.2659 62.3287 -1021.94 GPRESSAVG: 3116700 823.962 -1.53719 72.8875 -12.5594 171.844 37.8464 71.7764 66.0123 -1026.44 ENERGY: 3116700 6303.6497 12286.8262 4979.8824 236.1362 -113843.4207 1493.2938 2.6662 0.0000 35176.2588 -53364.7074 308.1925 -88540.9663 -53177.1399 308.0344 -11788.9425 333.1538 455824.7067 -9.5348 -10.2105 SMD 3116800 -15.2441 -5.1237 -25.4043 0 0 -133.996 PRESSURE: 3116800 -11460 163.783 313.101 163.783 -12720.5 51.3764 309.451 69.5126 -13163.7 GPRESSURE: 3116800 756.345 -59.1884 40.7213 -74.2553 -110.962 -120.325 56.2685 171.882 -1021.28 PRESSAVG: 3116800 891.2 -46.6787 203.215 -46.6787 48.6283 61.4132 200.886 83.5517 -1012.85 GPRESSAVG: 3116800 888.994 -55.8682 202.46 -39.7816 61.6087 63.4293 194.136 85.2552 -1013.42 ENERGY: 3116800 6511.5259 12207.3357 4933.8665 264.0540 -113942.3199 1580.4760 2.9723 0.0000 35058.1659 -53383.9237 307.1578 -88442.0895 -53209.0114 308.7020 -12448.0878 -125.2990 454455.2649 -24.3416 -20.9376 SMD 3116900 -15.4405 -5.24609 -25.4016 0 0 -135.26 PRESSURE: 3116900 -11621.8 -337.444 100.451 -337.444 -12570 -186.121 105.475 -181.304 -13209.4 GPRESSURE: 3116900 915.648 -149.577 88.5653 -277.755 128.724 -311.468 41.2146 -311.702 -1043.6 PRESSAVG: 3116900 852.622 -1.36084 110.176 -1.36084 158.152 -76.5926 112.611 -65.5601 -1006.76 GPRESSAVG: 3116900 857.368 7.40534 118.201 2.11894 139.998 -73.2666 120.921 -67.6789 -1001.86 ENERGY: 3116900 6362.8790 12189.0126 5032.0733 240.3598 -113969.0879 1454.1322 0.9436 0.0000 35330.4961 -53359.1913 309.5438 -88689.6874 -53171.2472 309.3262 -12467.0763 0.2567 455013.0156 1.3380 -1.4966 SMD 3117000 -15.7602 -5.00529 -25.7651 0 0 -9.33849 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3117000 -11299.9 -343.529 324.713 -343.529 -12407.2 -108.056 334.631 -98.7634 -12840.1 GPRESSURE: 3117000 1050.6 -28.487 230.009 -83.8997 113.66 -177.982 262.355 -318.73 -942.459 PRESSAVG: 3117000 793.257 -12.0802 139.607 -12.0802 127.675 -26.1077 148.549 -19.4618 -936.923 GPRESSAVG: 3117000 789.457 -3.57912 145.487 -25.0413 122.278 -29.0922 137.776 -8.15033 -944.527 TIMING: 3117000 CPU: 42623.4, 0.0230318/step Wall: 42623.4, 0.0230318/step, 26.4994 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3117000 6450.4470 12228.1978 4988.7435 240.4578 -113822.9838 1458.7328 1.2842 0.0000 35122.0895 -53333.0313 307.7179 -88455.1208 -53146.0691 308.6269 -12182.4023 73.9353 455234.6986 -5.3304 -10.9305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3117000 WRITING COORDINATES TO DCD FILE AT STEP 3117000 WRITING COORDINATES TO RESTART FILE AT STEP 3117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3117000 FINISHED WRITING RESTART VELOCITIES SMD 3117100 -15.4221 -5.21577 -25.6269 0 0 -57.6971 PRESSURE: 3117100 -11910.9 -463.545 44.8739 -463.545 -12100 -73.2671 54.5344 -67.3624 -13335.1 GPRESSURE: 3117100 311.189 107.098 47.2074 -225.892 188.737 -44.6441 -6.40946 -82.4937 -1119.39 PRESSAVG: 3117100 846.096 68.5604 34.6966 68.5604 81.8478 8.78356 44.663 16.4322 -970.625 GPRESSAVG: 3117100 839.689 55.842 29.6761 81.2934 90.0491 6.56796 48.5356 6.74987 -974.673 ENERGY: 3117100 6426.6064 12155.6818 4974.1921 239.8092 -114090.7081 1574.2756 1.7215 0.0000 35293.7717 -53424.6499 309.2221 -88718.4216 -53239.1791 308.5011 -12448.6711 -206.4897 455180.3008 -14.2270 -14.9780 SMD 3117200 -15.8499 -5.64453 -25.263 0 0 -184.462 PRESSURE: 3117200 -11248.7 -208.498 3.17801 -208.498 -12186.8 -206.4 18.8721 -184.724 -12869 GPRESSURE: 3117200 1115.05 301.644 72.6751 -0.0517094 239.548 -245.639 -22.0806 -153.178 -841.345 PRESSAVG: 3117200 784.284 7.24661 -18.6184 7.24661 218.06 -46.9566 -3.50917 -29.319 -987.219 GPRESSAVG: 3117200 784.148 1.86005 -7.82571 9.51147 216.266 -37.1996 -8.90128 -34.3673 -981.92 ENERGY: 3117200 6355.4320 12272.0280 4995.4797 239.4600 -113757.4758 1382.2224 4.6373 0.0000 35047.0451 -53461.1715 307.0604 -88508.2166 -53273.8441 308.5733 -12101.4912 171.0848 455873.8107 5.0416 6.1645 SMD 3117300 -15.3206 -5.44059 -25.715 0 0 -27.7814 PRESSURE: 3117300 -11680.9 -426.274 295.393 -426.274 -11441.9 -78.568 302.811 -62.5991 -12928.1 GPRESSURE: 3117300 632.47 -280.208 289.018 -230.165 359.367 -44.6484 197.504 -53.7121 -927.271 PRESSAVG: 3117300 664.649 -86.2831 83.295 -86.2831 187.888 -3.90671 95.747 16.0533 -894.371 GPRESSAVG: 3117300 662.068 -79.8045 79.6863 -90.4411 180.724 -15.024 90.4574 21.3497 -891.854 ENERGY: 3117300 6335.2074 12146.0521 5011.7510 234.4405 -113549.9637 1400.3123 2.9897 0.0000 35032.9222 -53386.2886 306.9367 -88419.2109 -53198.8438 307.7972 -12016.9617 21.5221 455939.7467 -13.9443 -16.3541 SMD 3117400 -15.0645 -5.33121 -25.7829 0 0 -4.56151 PRESSURE: 3117400 -10540.3 -4.65787 87.0698 -4.65787 -11599.4 132.574 94.531 158.556 -12158.1 GPRESSURE: 3117400 1351.78 200.991 246.826 104.089 606.166 184.995 165.926 66.2767 -178.905 PRESSAVG: 3117400 689.304 -6.58584 97.7182 -6.58584 169.53 -22.3441 105.626 -2.79139 -831.191 GPRESSAVG: 3117400 697.279 -11.3762 94.2241 -25.4633 174.741 -13.3367 114.332 -3.99568 -822.94 ENERGY: 3117400 6323.5882 12182.7768 5013.5141 242.1076 -113888.4898 1503.8832 3.5867 0.0000 35199.1646 -53419.8686 308.3932 -88619.0332 -53232.2328 308.2280 -11432.5930 593.0128 455392.0138 9.2145 16.3603 SMD 3117500 -15.5063 -5.2726 -25.8091 0 -0 4.22074 PRESSURE: 3117500 -11809.8 -13.5441 158.675 -13.5441 -12618.3 -135.971 168.681 -104.651 -13257.7 GPRESSURE: 3117500 337.184 102.315 135.576 169.361 -281.679 -228.874 16.0217 -181.451 -1240.57 PRESSAVG: 3117500 792.985 -43.8849 129.402 -43.8849 190.628 -2.48965 139.66 28.283 -996.311 GPRESSAVG: 3117500 793.98 -39.3065 130.378 -31.5361 193.364 -1.79433 140.132 22.2306 -1004.88 ENERGY: 3117500 6465.7291 12167.2143 4967.4564 243.3267 -113650.1246 1310.6800 4.4591 0.0000 35087.2921 -53403.9669 307.4130 -88491.2590 -53216.8169 308.0974 -12561.9726 -395.0203 456739.7434 -4.2325 -5.8455 SMD 3117600 -15.1833 -4.52139 -25.8253 0 -0 9.49266 PRESSURE: 3117600 -11120.9 -244.771 160.113 -244.771 -11947 -53.2605 175.625 -25.885 -12379.9 GPRESSURE: 3117600 1095.61 -67.3829 129.602 -124.094 243.716 -170.237 201.087 -338.924 -482.769 PRESSAVG: 3117600 671.437 -41.517 227.11 -41.517 272.895 14.3718 241.024 42.8595 -939.003 GPRESSAVG: 3117600 674.055 -47.1545 230.183 -37.9991 266.778 7.40598 239.19 47.6239 -946.004 ENERGY: 3117600 6451.0134 12208.2358 4947.4915 230.9684 -113696.8068 1483.5220 3.5844 0.0000 35010.9662 -53361.0251 306.7443 -88371.9913 -53177.3532 307.0434 -11815.9328 285.5207 456784.4715 1.7760 -1.7238 SMD 3117700 -15.1965 -5.06037 -26.107 0 -0 107.007 PRESSURE: 3117700 -10771.5 -29.7762 -50.5602 -29.7762 -11673.3 -118.153 -39.1655 -100.823 -12543.7 GPRESSURE: 3117700 1195.09 66.4931 -112.396 -68.044 528.351 -155.041 121.064 -195.313 -462.593 PRESSAVG: 3117700 811.527 -60.1506 118.718 -60.1506 142.995 -26.9593 134.607 -6.1832 -1016.06 GPRESSAVG: 3117700 815.05 -57.5824 122.177 -58.8466 144.381 -24.3802 132.816 -7.76492 -1009.36 ENERGY: 3117700 6333.3093 12240.0423 4962.1967 266.1689 -113569.8857 1231.2154 2.8912 0.0000 35146.3881 -53387.6739 307.9308 -88534.0620 -53197.5819 308.4180 -11662.8190 420.2838 456422.4163 -20.5132 -16.6444 SMD 3117800 -15.4601 -5.0537 -25.7792 0 0 -7.23357 PRESSURE: 3117800 -12012 -553.856 46.0821 -553.856 -12938.3 -212.224 53.8411 -189.842 -13463.2 GPRESSURE: 3117800 386.506 -434.683 -27.5979 -258.97 -372.922 -321.008 -20.1253 -78.336 -1245.41 PRESSAVG: 3117800 850.51 11.3447 41.1277 11.3447 141.354 -38.6665 49.9169 -21.8234 -949.896 GPRESSAVG: 3117800 840.75 1.15253 37.4661 6.55977 146.083 -37.3559 47.674 -8.27918 -943.668 ENERGY: 3117800 6483.7271 12207.2805 4940.6338 235.3673 -113796.4582 1424.7382 3.0426 0.0000 35169.5288 -53332.1400 308.1335 -88501.6687 -53149.8524 308.3008 -12804.5075 -410.6076 457078.2432 13.9894 14.3886 SMD 3117900 -15.5074 -5.1927 -25.8938 0 -0 32.2384 PRESSURE: 3117900 -11223.7 -258.54 84.7487 -258.54 -12279.8 9.07502 93.4741 38.2085 -12665.4 GPRESSURE: 3117900 1155.5 -249.093 32.9452 64.5712 387.084 135.932 115.542 43.1116 -714.08 PRESSAVG: 3117900 756.03 -58.6477 23.3523 -58.6477 196.382 70.3871 31.2557 98.0616 -906.118 GPRESSAVG: 3117900 760.318 -50.6236 19.1498 -54.5973 199.102 76.6153 35.1383 83.8729 -920.091 ENERGY: 3117900 6480.0818 12239.5827 4937.4668 247.5709 -113948.1961 1566.9917 3.2345 0.0000 35148.2570 -53325.0107 307.9472 -88473.2677 -53149.8599 309.0996 -12056.2985 276.1696 456232.9559 15.4313 13.1098 SMD 3118000 -15.2592 -5.73079 -25.5982 0 0 -70.7901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3118000 -11833.8 -243.256 271.281 -243.256 -12419.1 -163.343 282.51 -137.565 -13564.8 GPRESSURE: 3118000 196.317 -248.542 169.08 -216.673 -223.55 42.1008 216.641 -63.5987 -1572.52 PRESSAVG: 3118000 772.882 -69.985 123.305 -69.985 229.684 -15.3064 134.109 10.9118 -1019.28 GPRESSAVG: 3118000 765.956 -62.973 122.666 -68.6632 223.036 -27.4355 132.269 19.3093 -1017.06 TIMING: 3118000 CPU: 42646.3, 0.0229703/step Wall: 42646.3, 0.0229703/step, 26.4222 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3118000 6408.2052 12303.6649 4972.6733 236.1982 -113204.0382 992.8512 2.5746 0.0000 35020.9272 -53266.9437 306.8316 -88287.8709 -53083.6683 308.2893 -12605.8900 -533.2522 457701.9592 -5.5713 -9.3548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3118000 WRITING COORDINATES TO DCD FILE AT STEP 3118000 WRITING COORDINATES TO RESTART FILE AT STEP 3118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3118000 FINISHED WRITING RESTART VELOCITIES SMD 3118100 -14.9779 -5.61586 -25.1277 0 0 -234.613 PRESSURE: 3118100 -11095.5 222.715 -82.5835 222.715 -11680.9 -76.1141 -72.6013 -53.3252 -12686.1 GPRESSURE: 3118100 843.468 219.341 18.2679 121.245 575.115 84.9996 -17.9724 -120.388 -536.156 PRESSAVG: 3118100 730.113 12.779 249.399 12.779 117.164 85.8387 262.257 108.892 -894.127 GPRESSAVG: 3118100 730.932 8.72486 255.518 10.5419 121.393 96.9083 265.387 95.9186 -885.089 ENERGY: 3118100 6475.3590 12127.5950 4940.9304 264.2767 -113493.0377 1382.0273 1.5481 0.0000 35004.5646 -53296.7369 306.6882 -88301.3014 -53114.4227 307.3895 -11820.8587 294.1424 455922.3835 -15.6171 -10.9214 SMD 3118200 -14.8121 -6.29529 -25.6655 0 0 -48.1146 PRESSURE: 3118200 -11038.2 -0.768453 60.6846 -0.768453 -12236.7 238.003 65.2462 251.633 -13207.7 GPRESSURE: 3118200 1089.82 61.788 -72.7828 72.1345 32.6453 245.963 215.858 120.795 -1033.16 PRESSAVG: 3118200 754.638 52.1873 43.1459 52.1873 140.452 14.8406 51.014 31.6437 -962.703 GPRESSAVG: 3118200 761.201 47.9894 35.2076 49.6224 132.12 12.5466 54.1177 39.9739 -973.165 ENERGY: 3118200 6410.3013 12231.3372 4953.6570 235.3762 -113519.4829 1140.1649 0.6759 0.0000 35260.3977 -53287.5728 308.9297 -88547.9704 -53100.1351 308.3056 -12160.8983 29.7686 456813.7400 -22.5375 -26.6148 SMD 3118300 -15.0752 -6.26867 -25.3718 0 0 -150.509 PRESSURE: 3118300 -11555.9 111.188 -82.1304 111.188 -11855.4 543.538 -80.0051 560.994 -12678.4 GPRESSURE: 3118300 467.704 -33.7938 9.92561 -159.085 167.843 259.225 -1.07293 157.368 -609.723 PRESSAVG: 3118300 853.996 -17.9225 134.199 -17.9225 58.5013 102.731 137.859 118.162 -881.128 GPRESSAVG: 3118300 849.92 -19.9301 136.16 -19.2623 58.5116 106.257 140.89 109.418 -872.718 ENERGY: 3118300 6401.6046 12198.5727 4925.4733 263.9422 -113654.8260 1383.8201 1.2509 0.0000 35133.6266 -53346.5356 307.8190 -88480.1622 -53164.3840 308.5238 -12029.8596 8.6079 455050.9598 10.4563 11.9044 SMD 3118400 -14.7868 -6.1929 -25.6317 0 0 -60.5412 PRESSURE: 3118400 -11062.4 -176.256 56.1997 -176.256 -11847.1 74.5686 65.3503 96.5887 -13206.6 GPRESSURE: 3118400 722.968 -77.8281 47.8685 84.1811 346.681 -14.1786 82.3162 -44.0417 -987.625 PRESSAVG: 3118400 757.723 24.288 186.069 24.288 95.5181 49.8545 192.832 70.3516 -902.626 GPRESSAVG: 3118400 755.037 34.7208 186.015 27.5404 108.351 48.2471 184.856 72.7423 -896.579 ENERGY: 3118400 6356.7417 12156.5729 4964.4550 253.5905 -113290.1825 1003.4729 2.3950 0.0000 35157.7142 -53395.2405 308.0300 -88552.9547 -53202.6519 308.0499 -12038.7184 27.3415 455702.0347 -16.4617 -11.0636 SMD 3118500 -14.7471 -5.78208 -25.5079 0 0 -103.905 PRESSURE: 3118500 -11587.6 -270.4 299.768 -270.4 -12377.4 -51.1663 309.975 -35.0087 -13461.8 GPRESSURE: 3118500 477.316 -25.0352 185.316 116.832 16.7803 -72.0445 66.7792 43.2307 -1236.94 PRESSAVG: 3118500 691.174 -45.8291 164.342 -45.8291 244.406 52.5463 172.416 71.5019 -982.114 GPRESSAVG: 3118500 691.556 -50.848 160.935 -36.0591 240.612 53.4628 172.77 67.218 -985.246 ENERGY: 3118500 6475.7432 12264.0884 4939.0346 255.9519 -113582.4894 1159.0583 3.3545 0.0000 35179.4437 -53305.8146 308.2204 -88485.2584 -53119.8151 308.6733 -12475.6359 -247.6134 454748.2636 -15.5116 -17.6929 SMD 3118600 -14.6487 -5.92558 -25.4466 0 0 -125.542 PRESSURE: 3118600 -11711.7 -218.145 658.512 -218.145 -12167.9 -313.819 670.428 -311.474 -13268.8 GPRESSURE: 3118600 429.866 -110.215 467.762 -44.5992 262.956 -175.681 401.923 -108.651 -1130.57 PRESSAVG: 3118600 742.353 -8.07503 223.676 -8.07503 260.419 73.2696 234.026 80.3657 -960.159 GPRESSAVG: 3118600 746.687 -12.7184 232.821 -8.28457 261.056 71.6692 228.769 88.6555 -961.677 ENERGY: 3118600 6438.0428 12252.8985 4965.2667 258.1584 -113356.6129 1130.4562 2.9490 0.0000 35047.5168 -53261.3246 307.0645 -88308.8413 -53071.5711 309.1786 -12382.7894 -145.9159 455122.7446 14.2047 15.3551 SMD 3118700 -14.9423 -5.77866 -25.1797 0 0 -218.599 PRESSURE: 3118700 -11539.3 -85.5426 498.54 -85.5426 -11504.7 49.171 509.113 54.1333 -12950.1 GPRESSURE: 3118700 877.867 162.533 383.009 8.69178 670.531 35.6097 276.872 131.901 -771.826 PRESSAVG: 3118700 691.769 -6.83864 174.068 -6.83864 302.906 -6.56303 186.994 -0.685151 -967.294 GPRESSAVG: 3118700 694.628 -1.69288 173.501 -21.5267 296.378 1.52375 185.243 -6.07285 -966.487 ENERGY: 3118700 6373.6785 12220.8231 4972.4666 250.0774 -113533.2153 1233.7896 2.4234 0.0000 35263.0563 -53216.9003 308.9530 -88479.9566 -53034.4760 308.4024 -11998.0114 258.8573 453344.9827 9.1271 8.1729 SMD 3118800 -14.8871 -5.0334 -25.7706 0 0 -13.6842 PRESSURE: 3118800 -12071.4 138.833 143.411 138.833 -12258.1 86.5405 154.207 91.1284 -13225.8 GPRESSURE: 3118800 321.649 271.706 200.567 178.609 226.298 118.049 92.2062 183.845 -965.091 PRESSAVG: 3118800 662.933 -12.7457 147.648 -12.7457 270.849 106.345 156.596 108.991 -960.407 GPRESSAVG: 3118800 653.4 -19.9298 151.085 -19.2006 263.623 97.9668 160.738 115.925 -952.963 ENERGY: 3118800 6360.9334 12294.4509 5004.0119 264.6653 -113590.1178 1163.1716 3.3316 0.0000 35246.7917 -53252.7614 308.8105 -88499.5531 -53064.3933 309.2370 -12518.4214 -139.0479 454304.6309 -8.8749 -11.9800 SMD 3118900 -14.6549 -5.24856 -25.9654 0 -0 53.6272 PRESSURE: 3118900 -11893.8 -112.26 351.907 -112.26 -11566.4 175.69 356.051 183.754 -12355.5 GPRESSURE: 3118900 632.097 46.9403 344.428 54.2537 626.2 180.637 306.442 183.851 -343.976 PRESSAVG: 3118900 719.839 -18.3401 144.465 -18.3401 382.061 136.107 152.979 141.744 -1127.2 GPRESSAVG: 3118900 721.349 -22.4462 136.758 -2.36672 393.677 142.771 152.259 130.949 -1135.08 ENERGY: 3118900 6370.2606 12180.1878 4945.1287 238.3017 -113811.5340 1441.4084 2.5694 0.0000 35388.4399 -53245.2374 310.0515 -88633.6773 -53057.3067 309.0736 -11938.5710 304.7735 453779.4877 -8.4330 -6.6831 SMD 3119000 -14.705 -5.38168 -25.3559 0 0 -158.43 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3119000 -11861.2 -428.755 -47.8764 -428.755 -11762.4 84.5687 -31.1946 90.3586 -13289.5 GPRESSURE: 3119000 645.894 -267.325 -62.1059 -197.5 544.523 43.2022 -14.6254 91.2395 -1095.29 PRESSAVG: 3119000 610.893 -34.6786 106.715 -34.6786 338.42 67.0145 115.202 70.8297 -1058.3 GPRESSAVG: 3119000 609.04 -23.4518 113.533 -42.1143 332.5 59.4717 113.937 85.3011 -1052.68 TIMING: 3119000 CPU: 42669.4, 0.0230717/step Wall: 42669.4, 0.0230717/step, 26.5324 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3119000 6372.2166 12293.9417 4948.9865 241.1871 -113670.8943 1423.6893 3.8836 0.0000 35191.7144 -53195.2751 308.3279 -88386.9895 -53007.7825 309.8783 -12304.3396 31.7078 455387.0631 -36.3283 -37.0461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3119000 WRITING COORDINATES TO DCD FILE AT STEP 3119000 WRITING COORDINATES TO RESTART FILE AT STEP 3119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3119000 FINISHED WRITING RESTART VELOCITIES SMD 3119100 -14.6561 -5.54699 -25.634 0 0 -62.182 PRESSURE: 3119100 -12106.2 -58.8927 -33.4703 -58.8927 -11973.1 -102.793 -19.867 -101.786 -12882.8 GPRESSURE: 3119100 458.306 102.081 82.7213 54.6587 469.444 44.5402 -84.9484 -118.992 -843.985 PRESSAVG: 3119100 757.236 35.7453 97.562 35.7453 339.577 -25.8574 112.668 -24.386 -1052.4 GPRESSAVG: 3119100 758.164 28.7723 89.631 37.2645 345.818 -29.8031 114.527 -16.9839 -1053.83 ENERGY: 3119100 6402.2666 12320.4019 4935.2501 249.1544 -113912.1849 1531.2004 2.2182 0.0000 35304.9342 -53166.7590 309.3199 -88471.6932 -52985.5060 308.9748 -12320.7136 27.9217 454558.2644 14.8058 16.7173 SMD 3119200 -14.8687 -5.21934 -25.8731 0 -0 20.5397 PRESSURE: 3119200 -11243.8 -85.1721 110.792 -85.1721 -11627.7 1.63667 124.857 4.59944 -12841.8 GPRESSURE: 3119200 862.391 78.8073 146.49 -142.277 548.696 133.213 115.255 73.1442 -821.741 PRESSAVG: 3119200 766.055 104.344 78.2648 104.344 366.485 146.684 91.83 147.411 -1024.39 GPRESSAVG: 3119200 763.987 103.157 79.1779 102.83 373.224 151.929 99.1893 138.199 -1035.31 ENERGY: 3119200 6345.9013 12404.7553 4971.8963 247.5769 -113580.8831 1320.4602 1.5237 0.0000 35179.0654 -53109.7041 308.2171 -88288.7695 -52923.5723 309.4437 -11904.4364 196.4486 455684.2790 36.0500 33.9681 LDB: ============= START OF LOAD BALANCING ============== 42681.6 LDB: ============== END OF LOAD BALANCING =============== 42681.6 SMD 3119300 -14.8475 -4.74621 -25.3575 0 0 -158.926 PRESSURE: 3119300 -11148.8 67.9047 -283.012 67.9047 -12089.9 -30.2879 -270.335 -26.9819 -13202.7 GPRESSURE: 3119300 1131.49 3.17107 -310.898 -60.5094 359.721 -10.0511 -87.8081 192.015 -844.256 PRESSAVG: 3119300 715.539 -17.7934 123.936 -17.7934 272.269 45.3021 137.79 48.7123 -1044.07 GPRESSAVG: 3119300 722.444 -15.904 127.385 -14.707 264.195 45.898 127.512 48.019 -1035.69 ENERGY: 3119300 6383.2467 12398.8112 4952.5335 224.8236 -113627.9076 1404.2609 1.6126 0.0000 35205.0888 -53057.5303 308.4451 -88262.6191 -52872.2306 310.1188 -12147.1188 215.6526 454426.8644 -18.7533 -16.3498 LDB: ============= START OF LOAD BALANCING ============== 42683.9 LDB: TIME 42683.9 LOAD: AVG 1.51082 MAX 1.55323 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22913 LDB: TIME 42683.9 LOAD: AVG 1.51082 MAX 1.55323 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22913 LDB: ============== END OF LOAD BALANCING =============== 42683.9 SMD 3119400 -14.7509 -5.28312 -25.8722 0 -0 19.5255 PRESSURE: 3119400 -11791.6 -12.4034 -52.0648 -12.4034 -12451.1 234.984 -48.3435 238.842 -13543.9 GPRESSURE: 3119400 375.687 -100.741 -7.70411 -24.8287 -338.37 84.3921 -21.8473 325.531 -1446.51 PRESSAVG: 3119400 715.606 87.6424 91.8048 87.6424 242.037 113.57 98.2571 113.939 -941.323 GPRESSAVG: 3119400 715.026 92.8172 97.2068 85.8162 237.764 113.488 98.0688 108.098 -941.76 ENERGY: 3119400 6404.2297 12482.6638 5000.4633 243.6144 -113280.2722 911.0098 3.6953 0.0000 35078.3759 -53156.2200 307.3349 -88234.5960 -52970.0734 309.5036 -12595.5252 -469.7301 456289.4425 5.4401 3.6765 SMD 3119500 -15.1345 -5.1028 -25.4214 0 0 -137.424 PRESSURE: 3119500 -11409.7 108.238 113.534 108.238 -11614.1 103.229 119.93 103.172 -13373.8 GPRESSURE: 3119500 668.553 -14.2733 108.874 -54.8238 462.662 -165.402 317.931 64.2022 -1287.79 PRESSAVG: 3119500 749.562 3.23679 66.6063 3.23679 335.912 184.553 72.0251 181.499 -1032.91 GPRESSAVG: 3119500 742.522 -0.305739 60.4588 9.00073 340.396 185.199 78.2386 177.557 -1033.45 ENERGY: 3119500 6405.0343 12229.4370 4972.5469 273.5318 -113555.3259 1145.2479 1.8565 0.0000 35337.0351 -53190.6363 309.6011 -88527.6715 -52998.6594 309.7552 -12132.5279 -52.1930 455098.5973 17.5225 16.4890 SMD 3119600 -14.5925 -4.90479 -25.9502 0 -0 45.9383 PRESSURE: 3119600 -11520.6 119.035 -166.527 119.035 -11853.5 50.6389 -164.052 49.7467 -13298.3 GPRESSURE: 3119600 615.681 -19.9473 92.6757 -30.5412 256.713 32.3724 -50.8072 -49.7146 -1160.73 PRESSAVG: 3119600 721.37 1.73902 119.592 1.73902 276.806 116.068 124.997 119.095 -1066.46 GPRESSAVG: 3119600 723.548 2.3168 117.093 2.55206 281.756 111.13 125.183 125.862 -1062.87 ENERGY: 3119600 6326.2124 12327.1668 5026.5685 253.0479 -113599.6480 1082.3381 1.1152 0.0000 35407.7470 -53175.4522 310.2207 -88583.1992 -52978.0665 309.9559 -12224.1325 -96.1123 455216.3062 -22.7613 -19.1893 SMD 3119700 -14.7665 -4.62372 -25.8642 0 -0 15.7089 PRESSURE: 3119700 -11132.9 68.2038 74.8345 68.2038 -11988.8 61.3594 74.908 59.5794 -13018.2 GPRESSURE: 3119700 1077.9 -8.40773 216.784 88.7679 293.904 284.036 83.3401 175.601 -892.52 PRESSAVG: 3119700 842.758 -75.2732 60.1801 -75.2732 225.95 55.1204 59.3891 53.3191 -1049.67 GPRESSAVG: 3119700 846.369 -64.2212 73.1028 -77.5817 227.401 71.2615 46.7683 47.4697 -1057.15 ENERGY: 3119700 6423.4432 12231.8324 4978.6718 249.3082 -113407.2655 1317.4451 1.0984 0.0000 35034.6545 -53170.8121 306.9519 -88205.4665 -52988.0651 309.4822 -12046.6331 159.7596 455794.7669 6.3449 5.5392 SMD 3119800 -14.8562 -4.98543 -25.7159 0 0 -36.1547 PRESSURE: 3119800 -11327.1 299.579 -40.9189 299.579 -12297.2 129.078 -37.8928 131.553 -13172.9 GPRESSURE: 3119800 860.724 142.152 182.592 273.987 -62.441 55.2809 8.73097 -0.507041 -1167.09 PRESSAVG: 3119800 823.798 -6.855 115.238 -6.855 208.924 84.4133 115.387 82.3461 -1026.86 GPRESSAVG: 3119800 822.535 -15.8513 107.031 -2.99174 208.571 68.3455 131.088 95.1085 -1036.74 ENERGY: 3119800 6436.9508 12252.0714 4952.5162 257.3222 -113504.1114 1193.5455 3.2168 0.0000 35222.6669 -53185.8216 308.5991 -88408.4885 -53000.8993 308.7640 -12265.7467 -122.9353 455470.4555 1.9552 -1.8786 SMD 3119900 -14.9351 -5.2371 -25.4396 0 0 -132.5 PRESSURE: 3119900 -11357.9 -36.4503 139.129 -36.4503 -12435.4 -116.354 146.482 -105.284 -13350.3 GPRESSURE: 3119900 679.608 89.448 214.095 -194.138 -35.5566 -67.646 160.503 -149.463 -1209.81 PRESSAVG: 3119900 854.237 22.8838 153.152 22.8838 117.189 -71.2644 158.256 -62.7089 -1027.25 GPRESSAVG: 3119900 855.71 18.0765 151.401 16.8643 114.356 -74.8058 150.666 -69.7484 -1008.55 ENERGY: 3119900 6469.6298 12180.8819 5005.5673 258.7339 -113357.0415 1111.9353 3.2123 0.0000 35187.0502 -53140.0307 308.2870 -88327.0810 -52957.8266 308.6853 -12381.2109 -188.5857 455805.6302 -18.6076 -12.8288 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3120000 -14.9712 -5.21326 -25.3229 0 0 -173.395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3120000 -11040.5 -177.713 -270.781 -177.713 -12336.1 256.2 -262.161 262.676 -12738.7 GPRESSURE: 3120000 1004.94 -253.597 -211.223 -189.981 314.408 308.661 -212.006 220.576 -710.097 PRESSAVG: 3120000 725.876 19.4991 -1.55917 19.4991 231.318 132.051 8.15259 145.007 -949.813 GPRESSAVG: 3120000 723.151 32.8541 1.58217 17.8949 238.55 136.718 9.47446 137.947 -963.704 TIMING: 3120000 CPU: 42692.4, 0.0229493/step Wall: 42692.4, 0.0229493/step, 26.3853 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120000 6295.5032 12168.4649 4993.4338 259.3477 -113297.9209 1185.6895 2.4705 0.0000 35332.0938 -53060.9175 309.5578 -88393.0114 -52868.8468 309.4569 -12038.4191 203.0818 455129.3324 2.4603 -0.6676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3120000 WRITING COORDINATES TO DCD FILE AT STEP 3120000 WRITING COORDINATES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART VELOCITIES SMD 3120100 -14.6327 -5.22402 -25.2522 0 0 -198.28 PRESSURE: 3120100 -11830.6 192.903 138.49 192.903 -12204.2 -146.592 142.851 -146.918 -13280.3 GPRESSURE: 3120100 732.507 255.139 -1.58286 81.7549 450.973 -116.303 55.7865 -202.248 -982.942 PRESSAVG: 3120100 744.265 4.05336 6.18456 4.05336 341.992 17.3074 10.6669 19.7665 -1126.22 GPRESSAVG: 3120100 751.43 -5.23026 -0.176594 14.4031 333.359 22.238 8.94147 18.2901 -1121.11 ENERGY: 3120100 6431.9448 12245.7909 5012.8449 254.8652 -113450.6569 1261.9754 1.5380 0.0000 35274.1308 -52967.5668 309.0500 -88241.6975 -52783.9560 310.0415 -12438.3757 66.8459 455130.3398 -13.3204 -12.1072 SMD 3120200 -14.5101 -4.7497 -25.7706 0 0 -18.5594 PRESSURE: 3120200 -11607.3 12.3987 -152.7 12.3987 -12200.1 142.958 -154.002 144.615 -13931.6 GPRESSURE: 3120200 670.609 146.404 -187.747 21.432 324.968 -99.6541 -220.656 -126.044 -1577.26 PRESSAVG: 3120200 873.509 79.2103 -7.14583 79.2103 303.033 86.5152 -7.37726 84.831 -1166 GPRESSAVG: 3120200 861.411 78.9164 -3.78915 76.4006 307.243 78.2521 -1.78353 89.5676 -1162.98 ENERGY: 3120200 6399.1031 12242.3697 4928.2821 246.2422 -113521.4585 1219.2766 2.9852 0.0000 35496.3459 -52986.8536 310.9969 -88483.1995 -52800.3843 309.5482 -12579.6748 -193.8935 455519.1384 3.5147 1.8923 SMD 3120300 -14.3413 -4.69844 -25.596 0 0 -79.546 PRESSURE: 3120300 -10996.3 -141.682 87.9533 -141.682 -11564.5 -184.527 86.655 -183.911 -12707.9 GPRESSURE: 3120300 1237.5 -37.315 -13.9119 -130.851 736.264 -133.725 -23.9706 -186.926 -824.463 PRESSAVG: 3120300 854.227 -52.5084 79.5642 -52.5084 443.153 31.9512 76.0629 33.8088 -1221.52 GPRESSAVG: 3120300 854.445 -56.7986 79.2755 -56.4359 426.49 41.5252 64.7419 38.1913 -1225.93 ENERGY: 3120300 6378.7870 12223.1290 4998.6694 257.7663 -113561.0650 1535.6888 2.1399 0.0000 35222.7219 -52942.1627 308.5996 -88164.8845 -52762.5173 310.3809 -11756.2330 383.0991 454372.2322 25.2855 18.3334 SMD 3120400 -14.6716 -5.09407 -25.602 0 0 -77.8293 PRESSURE: 3120400 -11009.9 -382.081 164.478 -382.081 -11378.2 -147.763 156.709 -148.022 -13006.2 GPRESSURE: 3120400 1020.36 66.8639 8.37188 -127.168 735.753 -133.484 118.074 -127.5 -1063.97 PRESSAVG: 3120400 735.105 -12.3732 87.9201 -12.3732 286.532 104.18 82.5702 103.692 -1162.63 GPRESSAVG: 3120400 735.726 -8.27127 79.0594 -16.1814 298.271 99.8071 93.9822 100.166 -1159.89 ENERGY: 3120400 6345.3024 12410.3462 5022.5824 237.9697 -113536.0933 1357.9492 2.3734 0.0000 35190.2688 -52969.3012 308.3152 -88159.5700 -52784.8907 310.1340 -11798.1278 230.7124 454655.9285 -46.9984 -41.9643 SMD 3120500 -14.7444 -5.10368 -25.798 0 0 -10.0664 PRESSURE: 3120500 -11031.7 -151.734 258.81 -151.734 -11086.2 239.275 257.69 231.468 -13453.3 GPRESSURE: 3120500 986.314 59.6265 253.07 78.4523 566.541 288.421 258.181 234.993 -1137.45 PRESSAVG: 3120500 852.986 -115.487 101.46 -115.487 415.979 58.3288 97.664 55.9248 -1282.52 GPRESSAVG: 3120500 855.599 -113.456 109.59 -109.703 412.128 58.5093 88.3016 58.5343 -1272.23 ENERGY: 3120500 6410.1672 12294.9961 4964.7928 246.9144 -113720.8331 1421.0210 3.3112 0.0000 35437.6829 -52941.9474 310.4829 -88379.6303 -52762.2729 310.0054 -11857.0646 138.4670 454653.9091 -4.5173 -1.5003 SMD 3120600 -14.8374 -5.18114 -25.3118 0 0 -179.328 PRESSURE: 3120600 -11813.3 -109.435 105.541 -109.435 -11441.6 -417.127 100.821 -423.742 -13386.1 GPRESSURE: 3120600 492.685 -46.0913 191.319 -91.7195 481.216 -231.086 56.9418 -351.086 -1207.44 PRESSAVG: 3120600 804.144 -89.7031 -63.4517 -89.7031 566.397 -71.3884 -66.4454 -78.116 -1310.01 GPRESSAVG: 3120600 815.05 -91.898 -63.438 -95.6278 566.053 -68.3701 -66.1223 -76.2755 -1319.94 ENERGY: 3120600 6575.5045 12272.7272 5004.4613 253.5937 -113378.3475 1169.0067 3.4610 0.0000 35178.7827 -52920.8103 308.2146 -88099.5930 -52742.7920 310.8006 -12213.6744 -77.8478 455145.3041 20.1763 20.3870 SMD 3120700 -15.1455 -4.9409 -25.8872 0 -0 20.2043 PRESSURE: 3120700 -11116.7 -88.0347 153.496 -88.0347 -11518.8 -162.69 148.017 -165.697 -13562.9 GPRESSURE: 3120700 1026.98 -75.8205 -8.14195 32.7974 683.993 -36.2899 -53.5625 -156.526 -1105.66 PRESSAVG: 3120700 754.514 69.2014 1.74365 69.2014 459.738 19.8399 -4.62907 11.2155 -1220.67 GPRESSAVG: 3120700 748.134 71.9313 -4.08093 74.6581 474.478 11.4956 6.20116 9.68704 -1223.56 ENERGY: 3120700 6460.1050 12236.2445 5009.6775 254.8734 -113348.8326 1141.0103 2.1513 0.0000 35323.2639 -52921.5067 309.4805 -88244.7706 -52733.1828 310.1634 -12066.1080 201.7686 455873.8734 -2.1401 -0.3165 SMD 3120800 -15.1943 -5.19347 -25.6835 0 0 -50.8911 PRESSURE: 3120800 -11847 -154.891 204.509 -154.891 -11614.4 17.7043 205.041 10.3666 -13895.7 GPRESSURE: 3120800 633.908 -54.4244 -55.9781 51.5506 442.026 -16.7383 84.2889 -0.743354 -1330.93 PRESSAVG: 3120800 870.6 -11.299 93.0735 -11.299 359.346 37.0154 90.11 31.856 -1288.21 GPRESSAVG: 3120800 866.94 -12.5729 99.2703 -3.32701 355.034 36.4958 75.2837 30.0526 -1282.35 ENERGY: 3120800 6391.4001 12191.4485 5030.8584 263.1664 -113326.3641 1231.9196 3.0783 0.0000 35189.1132 -53025.3797 308.3051 -88214.4929 -52840.5276 310.0107 -12452.3784 -85.0000 456041.1275 -19.4208 -20.1268 SMD 3120900 -15.2064 -5.42328 -25.3834 0 0 -155.492 PRESSURE: 3120900 -12092.5 -127.408 20.2613 -127.408 -11472.3 30.7714 26.1459 32.1841 -13264.8 GPRESSURE: 3120900 563.503 -40.6947 -20.082 -41.6785 838.989 18.576 -159.943 -95.0213 -985.65 PRESSAVG: 3120900 749.069 66.2661 21.3604 66.2661 435.162 106.942 25.282 106.297 -1189 GPRESSAVG: 3120900 752.218 60.775 22.6424 56.5009 432.887 118.474 32.1105 110.123 -1194.1 ENERGY: 3120900 6427.2040 12263.4055 4972.3246 264.5149 -113404.8558 1332.3674 3.8921 0.0000 35083.0177 -53058.1296 307.3756 -88141.1473 -52876.2777 309.5748 -12276.5289 138.9475 456065.6333 -1.5881 -2.9997 SMD 3121000 -15.1853 -5.56158 -25.3649 0 0 -162.266 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3121000 -11315.8 123.352 373.979 123.352 -11833 -71.4544 377.004 -78.6262 -13299.9 GPRESSURE: 3121000 824.938 308.727 294.707 177.967 344.567 -110.924 125.844 -153.578 -1261.63 PRESSAVG: 3121000 740.844 93.0617 74.9258 93.0617 512.736 -56.0833 80.115 -56.8399 -1225.48 GPRESSAVG: 3121000 738.346 110.064 71.8135 94.6319 512.9 -52.5461 74.4859 -61.5695 -1224.6 TIMING: 3121000 CPU: 42715.3, 0.0229885/step Wall: 42715.3, 0.0229885/step, 26.424 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3121000 6387.1886 12173.0412 4987.8410 254.7884 -113602.2740 1394.9283 3.3164 0.0000 35289.3226 -53111.8476 309.1831 -88401.1702 -52928.3907 309.3904 -12149.5725 -30.7080 455933.8651 9.3672 8.8833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3121000 WRITING COORDINATES TO DCD FILE AT STEP 3121000 WRITING COORDINATES TO RESTART FILE AT STEP 3121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3121000 FINISHED WRITING RESTART VELOCITIES SMD 3121100 -15.3674 -5.4995 -25.6747 0 0 -54.9987 PRESSURE: 3121100 -11413.1 -173.27 26.0945 -173.27 -11835.8 -223.408 28.4259 -235.585 -13536.2 GPRESSURE: 3121100 745.374 -214.607 -32.0944 1.27435 137.184 -111.141 -93.8805 -118.741 -1397.83 PRESSAVG: 3121100 841.231 71.8746 105.536 71.8746 447.833 -59.8953 106.361 -68.7174 -1337.27 GPRESSAVG: 3121100 839.838 58.5683 115.386 74.0298 449.165 -66.321 112.25 -58.4589 -1336.26 ENERGY: 3121100 6384.6327 12251.0924 4959.2257 246.3124 -113762.4982 1415.9705 2.7679 0.0000 35380.1986 -53122.2981 309.9793 -88502.4968 -52933.5032 309.6140 -12261.7306 -171.7559 455042.2731 -16.0670 -15.7517 SMD 3121200 -15.7345 -5.17123 -25.6482 0 0 -64.5314 PRESSURE: 3121200 -11346.1 62.9673 430.91 62.9673 -11444.6 -340.956 432.738 -340.379 -13227 GPRESSURE: 3121200 914.441 -36.9959 257.595 23.1136 503.505 -110.896 180.172 -206.616 -1151.04 PRESSAVG: 3121200 700.705 108.725 38.2698 108.725 469.937 -75.5348 39.2994 -82.7829 -1139.04 GPRESSAVG: 3121200 704.655 108.829 31.962 111.703 469.233 -80.0421 33.0192 -81.0457 -1132.89 ENERGY: 3121200 6372.8417 12319.1978 5009.1526 255.4398 -113396.0542 1147.7574 1.7897 0.0000 35121.4688 -53168.4065 307.7125 -88289.8753 -52983.8552 309.5190 -12005.8650 88.9681 455479.9497 10.5338 13.6653 SMD 3121300 -15.6095 -5.18264 -25.8201 0 0 -5.18632 PRESSURE: 3121300 -11579 330.566 226.885 330.566 -12088 -137.109 228.357 -136.649 -13792 GPRESSURE: 3121300 590.594 241.183 101.605 157.584 220.16 -32.4724 -17.3022 20.4193 -1419.08 PRESSAVG: 3121300 741.518 38.5538 141.12 38.5538 471.229 -77.1323 141.067 -78.058 -1089.7 GPRESSAVG: 3121300 745.628 31.232 135.868 36.4728 463.033 -73.5841 145.064 -98.2312 -1089.96 ENERGY: 3121300 6351.6197 12249.6058 4984.7016 261.0371 -113494.1689 1168.1715 0.4316 0.0000 35408.5102 -53070.0914 310.2273 -88478.6016 -52883.7272 308.9747 -12486.3399 -202.7772 454956.1353 41.0162 39.5672 SMD 3121400 -15.2781 -5.47672 -25.8215 0 0 -5.05341 PRESSURE: 3121400 -11229.2 -65.6905 14.6941 -65.6905 -11735.3 -91.9408 14.8793 -94.233 -13141.5 GPRESSURE: 3121400 986.066 7.31718 147.931 -25.3432 655.443 -116.987 -78.6548 -141.75 -630.379 PRESSAVG: 3121400 762.335 157.334 41.7162 157.334 367.59 -90.5914 43.2455 -90.4946 -1155.37 GPRESSAVG: 3121400 756.554 154.414 40.7506 163.08 377.113 -93.3103 40.0111 -83.2587 -1158.5 ENERGY: 3121400 6363.2488 12295.6876 4964.2691 249.9737 -113462.2134 1287.2329 0.6559 0.0000 35219.6914 -53081.4541 308.5730 -88301.1454 -52902.3229 310.2033 -12035.3605 337.0434 454649.6603 -8.4814 -8.2784 SMD 3121500 -15.3052 -5.37972 -25.6515 0 0 -64.4483 PRESSURE: 3121500 -11392.8 40.9867 48.3189 40.9867 -12047.5 154.563 46.2519 156.504 -13706.7 GPRESSURE: 3121500 795.815 84.5241 69.4721 -15.7999 451.682 18.304 61.0452 70.5782 -1021.71 PRESSAVG: 3121500 781.348 171.247 72.4521 171.247 443.337 -149.03 71.2568 -148.575 -1231.3 GPRESSAVG: 3121500 785.358 185.045 81.918 165.879 436.129 -142.191 74.1289 -143.655 -1229.52 ENERGY: 3121500 6362.4894 12316.0139 4978.4281 240.5019 -113607.5845 1283.2984 0.4690 0.0000 35320.9823 -53105.4015 309.4605 -88426.3838 -52917.7741 309.3467 -12382.3397 75.2633 456209.8380 -2.2058 -2.6766 SMD 3121600 -15.0318 -5.35817 -25.3639 0 0 -164.691 PRESSURE: 3121600 -11466.9 323.082 -19.2938 323.082 -12251.1 247.053 -26.0415 253.491 -13711.4 GPRESSURE: 3121600 646.33 209.83 -5.23923 162.036 220.968 255.687 -55.4175 136.143 -1391.02 PRESSAVG: 3121600 832.762 -3.27767 29.7112 -3.27767 314.497 37.5158 24.1961 40.5173 -1138.64 GPRESSAVG: 3121600 823.553 -8.41113 23.6143 -3.46424 322.526 31.1577 27.684 43.7103 -1137.21 ENERGY: 3121600 6447.0519 12270.0819 4960.4239 263.6344 -113308.1717 1207.3641 1.0099 0.0000 35102.4434 -53056.1623 307.5458 -88158.6057 -52871.9850 309.0658 -12476.4661 -174.5733 456858.0060 2.8730 2.9559 SMD 3121700 -14.8281 -4.94143 -25.7076 0 0 -45.655 PRESSURE: 3121700 -11068.8 -41.3911 -170.628 -41.3911 -12153.3 194.09 -178.149 192.737 -13971.9 GPRESSURE: 3121700 815.424 -16.2904 -201.436 37.4453 85.1128 114.721 -167.768 -36.8297 -1577.78 PRESSAVG: 3121700 759.248 23.4924 20.7318 23.4924 363.246 47.601 12.5834 46.9786 -1164.6 GPRESSAVG: 3121700 760.464 24.1447 29.2838 12.2185 361.23 50.2746 4.57282 34.9337 -1173.03 ENERGY: 3121700 6409.1940 12411.7360 4992.9318 249.1989 -113411.5979 1161.5889 0.6096 0.0000 35146.9364 -53039.4024 307.9356 -88186.3388 -52852.0662 309.0886 -12397.9681 -225.7476 456012.7501 -14.0358 -17.1118 SMD 3121800 -14.9287 -4.60041 -25.6175 0 0 -77.3101 PRESSURE: 3121800 -11729.4 50.5146 81.2151 50.5146 -12165 203.469 74.6983 210.405 -13569.9 GPRESSURE: 3121800 454.4 13.148 20.1361 156.747 181.227 43.7761 -17.3161 70.3323 -1419.4 PRESSAVG: 3121800 803.078 -13.9202 75.5085 -13.9202 394.828 32.1329 68.3384 36.1432 -1140.1 GPRESSAVG: 3121800 807.352 -13.9213 62.1298 -12.1433 388.12 22.1032 72.9711 45.7755 -1137.65 ENERGY: 3121800 6338.6864 12312.8941 4938.1462 274.3010 -113206.3716 979.1755 1.2696 0.0000 35287.3800 -53074.5188 309.1661 -88361.8988 -52888.1549 309.4329 -12488.1099 -261.2573 455003.0635 19.2677 19.2733 SMD 3121900 -15.0403 -4.98055 -25.5983 0 0 -84.3133 PRESSURE: 3121900 -10807.1 -280.336 -183.436 -280.336 -11166.4 170.4 -188.269 189.976 -12464.1 GPRESSURE: 3121900 1258.07 -196.924 -134.347 -202.647 931.375 135.95 -255.225 112.11 -549.454 PRESSAVG: 3121900 702.766 -44.6518 4.79158 -44.6518 336.756 49.2017 1.35141 65.1525 -1143.39 GPRESSAVG: 3121900 703.485 -51.59 8.10464 -30.9392 335.312 61.3868 -2.06976 67.359 -1148.58 ENERGY: 3121900 6387.7015 12318.6723 5061.6172 256.7887 -113399.0363 1206.0023 1.8181 0.0000 35114.0287 -53052.4075 307.6473 -88166.4362 -52876.7761 309.2107 -11479.1864 546.6630 454478.4754 -34.6213 -36.5941 SMD 3122000 -15.1901 -4.99533 -25.5486 0 0 -101.926 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3122000 -11370.9 -29.774 179.489 -29.774 -11671.6 104.624 180.254 113.884 -12956.4 GPRESSURE: 3122000 654.096 6.11242 200.573 147.062 275.592 100.579 173.965 -105.032 -931.785 PRESSAVG: 3122000 714.466 32.2134 34.5429 32.2134 295.465 121.319 30.8838 135.469 -1120.59 GPRESSAVG: 3122000 712.709 36.1544 32.6403 25.2288 303.046 126.202 35.0765 136.694 -1121.53 TIMING: 3122000 CPU: 42738.4, 0.0230282/step Wall: 42738.4, 0.0230282/step, 26.4633 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3122000 6435.4361 12175.4814 4965.6083 232.6997 -113541.9112 1378.4468 1.0214 0.0000 35223.8609 -53129.3567 308.6096 -88353.2176 -52941.3843 309.6973 -11999.6447 -0.6992 454305.0349 -36.8865 -35.2583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3122000 WRITING COORDINATES TO DCD FILE AT STEP 3122000 WRITING COORDINATES TO RESTART FILE AT STEP 3122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3122000 FINISHED WRITING RESTART VELOCITIES SMD 3122100 -14.9884 -4.94197 -25.4808 0 0 -125.836 PRESSURE: 3122100 -11620.1 -67.9481 225.179 -67.9481 -11473.4 317.168 227.29 325.191 -13021.6 GPRESSURE: 3122100 609.479 103.464 305.122 -89.3901 367.443 229.619 209.72 163.079 -1103.78 PRESSAVG: 3122100 859.534 23.4976 110.879 23.4976 269.422 101.929 112.324 108.185 -1186.52 GPRESSAVG: 3122100 862.575 27.3052 118.143 15.793 266.789 92.3998 112.814 106.461 -1181.43 ENERGY: 3122100 6326.4577 12284.4328 5008.5129 242.1976 -113433.9948 1200.1074 0.9799 0.0000 35221.9761 -53149.3303 308.5930 -88371.3064 -52967.6116 309.3347 -12038.3510 -42.2868 455128.8009 -19.1889 -17.3569 SMD 3122200 -14.8787 -4.54151 -25.621 0 0 -77.4707 PRESSURE: 3122200 -11248 -48.498 250.441 -48.498 -11836.5 -10.7847 247.123 2.07181 -12811.1 GPRESSURE: 3122200 1211.92 -141.362 148.438 -162.2 321.882 131.307 196.763 120.768 -689.924 PRESSAVG: 3122200 744.49 -0.364905 74.0571 -0.364905 368.55 117.67 76.2111 129.916 -1119.62 GPRESSAVG: 3122200 748.44 5.93753 81.6281 3.43888 370.762 116.94 70.8362 133.69 -1114.94 ENERGY: 3122200 6249.9045 12277.1267 4964.8157 244.5670 -113643.8851 1429.2335 2.5145 0.0000 35402.9448 -53072.7784 310.1786 -88475.7232 -52887.6154 309.5062 -11965.2195 281.2921 454424.1003 -2.1930 1.4208 SMD 3122300 -15.1537 -4.90385 -25.2901 0 0 -192.776 PRESSURE: 3122300 -11600 13.4122 115.427 13.4122 -12012.5 283.67 118.447 301.333 -13316 GPRESSURE: 3122300 715.613 -34.2639 156.17 29.4722 -17.3995 157.2 204.114 208.322 -1298.5 PRESSAVG: 3122300 799.891 34.3044 142.024 34.3044 354.515 50.7388 140.215 67.7725 -1137.7 GPRESSAVG: 3122300 803.986 21.9021 130.474 50.8908 358.121 52.3085 138.348 60.6737 -1144.2 ENERGY: 3122300 6366.0285 12353.6550 4949.2314 254.8379 -113204.9948 1109.6848 2.7766 0.0000 35174.9274 -52993.8532 308.1808 -88168.7806 -52803.8762 309.7969 -12309.4993 -200.0961 455510.6854 5.5677 5.9673 SMD 3122400 -15.5319 -5.48781 -25.3187 0 0 -183.168 PRESSURE: 3122400 -11303.6 -431.31 195.152 -431.31 -11727.9 81.0452 198.854 98.7087 -12623.2 GPRESSURE: 3122400 1030.67 -208.591 102.683 -338.945 341.066 81.7655 232.531 130.601 -797.884 PRESSAVG: 3122400 799.708 -6.77327 50.1768 -6.77327 257.589 169.607 54.8198 182.433 -1088.36 GPRESSAVG: 3122400 787.573 3.73101 53.378 -17.0274 261.65 163.797 57.6802 177.449 -1087.6 ENERGY: 3122400 6325.6328 12278.9702 5049.0599 253.2147 -113189.6390 1184.9838 2.3707 0.0000 35106.2608 -52989.1462 307.5792 -88095.4070 -52804.8022 309.3188 -11884.9288 191.2837 455009.6883 -10.3558 -12.7908 SMD 3122500 -15.4721 -5.17281 -25.0396 0 0 -280.496 PRESSURE: 3122500 -11568.2 48.302 113.913 48.302 -12311.4 31.5731 111.196 50.0036 -12946.8 GPRESSURE: 3122500 826.89 48.1836 155.615 -21.9228 232.113 56.6171 24.7401 -103.522 -1098.59 PRESSAVG: 3122500 736.536 144.673 107.082 144.673 231.737 100.68 106.091 119.597 -1076.37 GPRESSAVG: 3122500 734.51 131.338 100.753 151.211 228.385 103.583 99.3888 122.527 -1072.22 ENERGY: 3122500 6353.5333 12464.1352 5019.1564 226.4947 -113403.5536 1257.2624 3.2645 0.0000 35122.5272 -52957.1799 307.7217 -88079.7071 -52769.8835 309.0382 -12275.4976 -13.1948 454861.9192 -36.0313 -36.4429 SMD 3122600 -15.1037 -5.3644 -25.373 0 0 -165.027 PRESSURE: 3122600 -11348.6 251.34 330.069 251.34 -12008.2 357.435 322.891 377.936 -13432.6 GPRESSURE: 3122600 562.197 214.913 283.288 102.035 401.986 68.5176 252.768 280.284 -1230.21 PRESSAVG: 3122600 782.548 51.9839 25.6658 51.9839 361.945 13.4431 24.0236 34.9104 -1144.37 GPRESSAVG: 3122600 781.495 69.7103 32.5988 42.6857 356.495 23.222 39.2536 32.8199 -1149.42 ENERGY: 3122600 6407.9497 12246.4072 4972.1915 228.8626 -113410.0381 1261.2144 3.3359 0.0000 35343.5710 -52946.5059 309.6584 -88290.0769 -52761.6208 309.5335 -12263.1309 -88.6746 455282.2450 0.0402 -3.8099 SMD 3122700 -15.5505 -5.40885 -25.0957 0 0 -261.694 PRESSURE: 3122700 -10828.6 -167.212 -128.005 -167.212 -11869.3 397.255 -130.654 426.443 -13084.9 GPRESSURE: 3122700 1079.64 -189.31 65.0776 20.4427 516.988 376.119 -116.649 265.164 -1002.29 PRESSAVG: 3122700 755.553 77.4224 -87.9546 77.4224 441.763 156.215 -96.1342 178.575 -1057.6 GPRESSAVG: 3122700 760.484 64.8004 -91.5202 89.2774 443.406 149.859 -95.8539 180.876 -1059.67 ENERGY: 3122700 6413.7997 12256.1925 4980.7125 225.3832 -113337.1557 1282.8712 3.7665 0.0000 35237.3723 -52937.0578 308.7279 -88174.4301 -52751.8585 309.3179 -11927.6249 198.1137 454221.8557 46.5731 48.0728 SMD 3122800 -15.4754 -5.36844 -25.4253 0 0 -147.543 PRESSURE: 3122800 -11509.4 248.403 352.355 248.403 -11434.3 -63.8185 345.19 -36.7828 -13489.6 GPRESSURE: 3122800 800.319 172.851 294.421 113.308 883.502 10.266 66.5758 -31.9557 -1303.68 PRESSAVG: 3122800 684.868 71.2943 20.8307 71.2943 318.991 117.401 16.0297 144.721 -1055.97 GPRESSAVG: 3122800 692.498 70.2295 33.5878 59.9604 322.473 122.076 2.33262 146.881 -1057.92 ENERGY: 3122800 6416.2381 12279.3054 5006.5073 250.3166 -113273.3966 1128.6660 3.7263 0.0000 35268.4536 -52920.1833 309.0003 -88188.6368 -52743.2254 309.2758 -12144.4337 126.7149 454875.5140 -17.3717 -14.3174 SMD 3122900 -15.2722 -5.17358 -25.3482 0 0 -174.665 PRESSURE: 3122900 -11668.7 14.109 28.1813 14.109 -12137.5 -115.802 18.9866 -99.4878 -13985.8 GPRESSURE: 3122900 626.697 -72.174 47.0484 -122.359 115.546 -190.509 7.6254 13.5402 -1648.6 PRESSAVG: 3122900 692.644 49.9972 59.9328 49.9972 247.414 86.6326 52.8101 107.987 -1001.92 GPRESSAVG: 3122900 687.509 55.2575 47.4159 54.7908 252.614 81.827 59.9075 104.614 -997.671 ENERGY: 3122900 6400.8376 12335.9305 4999.7605 250.3605 -113079.9479 1000.7425 2.3807 0.0000 35133.4057 -52956.5299 307.8171 -88089.9357 -52771.3844 309.1705 -12597.3350 -302.1192 454655.2051 -20.6207 -19.1827 SMD 3123000 -14.9282 -5.46459 -25.3913 0 0 -160.05 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3123000 -11591 456.191 -372.396 456.191 -11856.8 7.76117 -383.693 34.6154 -13454.2 GPRESSURE: 3123000 662.335 258.409 -316.735 272.454 477.735 161.711 -69.2813 -44.1842 -993.799 PRESSAVG: 3123000 668.272 87.9664 -55.3259 87.9664 413.106 48.9223 -65.3022 71.7635 -1098.26 GPRESSAVG: 3123000 666.688 91.5411 -54.3601 85.3943 398.94 42.1645 -55.4763 70.2895 -1097.82 TIMING: 3123000 CPU: 42761.4, 0.0229864/step Wall: 42761.4, 0.0229864/step, 26.4088 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3123000 6427.8161 12349.5213 4983.8056 228.7453 -113414.5304 1143.5354 5.4653 0.0000 35273.8352 -53001.8062 309.0474 -88275.6414 -52812.5166 308.9208 -12300.6810 48.7570 454750.5065 -5.6269 -10.7298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3123000 WRITING COORDINATES TO DCD FILE AT STEP 3123000 WRITING COORDINATES TO RESTART FILE AT STEP 3123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3123000 FINISHED WRITING RESTART VELOCITIES SMD 3123100 -14.7312 -5.02768 -25.4814 0 0 -129.08 PRESSURE: 3123100 -11473.7 239.355 -211.565 239.355 -11915.6 81.5932 -218.709 111.094 -13286 GPRESSURE: 3123100 805.499 200.505 -130.737 321.556 270.355 138.589 -94.4134 15.5672 -1021.91 PRESSAVG: 3123100 751.565 64.4215 -51.9089 64.4215 342.171 48.3114 -61.8059 75.6347 -1123.42 GPRESSAVG: 3123100 753.516 63.9441 -44.7101 66.7999 339.88 56.0497 -63.1237 77.5548 -1121.1 ENERGY: 3123100 6368.7822 12385.0118 5012.4690 261.8847 -112903.2781 825.9025 5.3706 0.0000 35028.2732 -53015.5840 306.8959 -88043.8572 -52829.3799 309.0218 -12225.1304 17.9819 455007.4921 -9.8961 -9.2351 SMD 3123200 -14.7379 -4.95252 -25.5371 0 0 -110.088 PRESSURE: 3123200 -12172.6 183.573 -359.523 183.573 -11747.3 263.241 -368.639 283.218 -13173.5 GPRESSURE: 3123200 305.941 97.6463 -186.026 115.148 124.936 157.077 42.2741 243.26 -1265.75 PRESSAVG: 3123200 700.598 65.1714 -95.276 65.1714 381.957 128.404 -106.564 152.897 -1001.75 GPRESSAVG: 3123200 701.899 56.9073 -107.333 60.7244 379.495 128.59 -102.579 156.518 -1001.87 ENERGY: 3123200 6566.5375 12295.3872 5049.2469 244.8268 -113125.0497 775.1296 3.8773 0.0000 35198.8150 -52991.2292 308.3901 -88190.0442 -52809.8466 309.3997 -12364.4776 -278.2912 453914.2913 26.9364 26.5067 LDB: ============= START OF LOAD BALANCING ============== 42773.6 LDB: ============== END OF LOAD BALANCING =============== 42773.6 SMD 3123300 -15.1101 -4.82016 -25.4894 0 0 -127.004 PRESSURE: 3123300 -10971.8 89.2432 -163.344 89.2432 -11056.8 -167.92 -171.226 -151.777 -13286.1 GPRESSURE: 3123300 1036.66 180.312 -16.6332 175.749 930.532 -216.081 -62.7424 -86.2127 -776.249 PRESSAVG: 3123300 664.773 109.311 -51.0376 109.311 363.634 101.88 -61.1027 119.756 -1028.75 GPRESSAVG: 3123300 664.816 112.763 -47.7685 103.515 367.617 101.858 -61.7653 112.966 -1031.23 ENERGY: 3123300 6305.2279 12450.9135 5023.3137 242.5889 -113325.7046 1045.6136 3.2131 0.0000 35220.7645 -53034.0693 308.5824 -88254.8339 -52849.5090 310.1592 -11771.5826 396.9801 453290.7932 -0.1130 0.4011 LDB: ============= START OF LOAD BALANCING ============== 42775.9 LDB: TIME 42775.9 LOAD: AVG 1.50495 MAX 1.54351 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22539 LDB: TIME 42775.9 LOAD: AVG 1.50495 MAX 1.54351 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22539 LDB: ============== END OF LOAD BALANCING =============== 42775.9 SMD 3123400 -15.5348 -4.96287 -25.993 0 -0 47.6083 PRESSURE: 3123400 -11825.8 87.5455 -244.369 87.5455 -11872.6 237.202 -254.256 257.09 -13784.6 GPRESSURE: 3123400 354.228 47.261 -115.781 19.8164 123.6 133.944 -132.155 155.944 -1540.78 PRESSAVG: 3123400 639.42 152.369 35.0557 152.369 325.05 176.681 26.4401 193.538 -962.477 GPRESSAVG: 3123400 627.618 147.348 26.9136 165.516 334.582 174.606 16.5565 200.04 -959.64 ENERGY: 3123400 6449.4618 12290.8978 5008.8501 243.1619 -113291.5140 1073.0175 2.6514 0.0000 35167.3350 -53056.1385 308.1143 -88223.4735 -52869.8041 309.6301 -12494.3236 -354.3175 454145.3323 0.6642 0.8535 SMD 3123500 -15.346 -4.78197 -26.3523 0 -0 172.079 PRESSURE: 3123500 -11573.2 131.06 -451.994 131.06 -11934.3 196.405 -471.945 217.059 -13094.3 GPRESSURE: 3123500 862.726 263.621 -343.845 191.692 350.044 274.765 -253.945 7.08151 -887.505 PRESSAVG: 3123500 709.235 139.555 -2.74801 139.555 256.996 90.9137 -18.8222 109.884 -998.034 GPRESSAVG: 3123500 716.347 149.145 7.635 130.776 253.745 103.225 -11.2519 106.622 -996.993 ENERGY: 3123500 6405.5816 12286.0311 5004.7628 253.5533 -113354.2802 952.8642 2.8316 0.0000 35360.3106 -53088.3450 309.8050 -88448.6556 -52896.7682 309.0773 -12200.6021 108.4220 454405.4457 -10.6011 -8.9669 SMD 3123600 -15.47 -5.06964 -26.1065 0 -0 86.3378 PRESSURE: 3123600 -12214.4 420.662 -256.38 420.662 -12098.4 425.417 -271.146 444.307 -13152.2 GPRESSURE: 3123600 333.416 297.974 41.4094 385.62 377.72 307.597 -231.621 274.545 -1009.15 PRESSAVG: 3123600 628.639 124.847 -27.1788 124.847 313.422 0.817372 -44.9703 22.5004 -980.291 GPRESSAVG: 3123600 637.049 125.267 -22.4946 126.148 312.962 -7.84107 -45.0134 20.6809 -981.289 ENERGY: 3123600 6411.4203 12251.5295 4967.1582 262.3843 -113408.1879 1124.7984 1.9611 0.0000 35245.0702 -53143.8659 308.7954 -88388.9361 -52958.0264 309.2539 -12488.3606 -99.3394 455131.8808 -12.7435 -10.4260 SMD 3123700 -15.0965 -5.03867 -26.0133 0 -0 53.613 PRESSURE: 3123700 -11362.2 396.789 -5.02463 396.789 -11950.1 512.873 -10.3031 523.241 -13232.6 GPRESSURE: 3123700 730.832 336.111 73.158 337.753 412.109 535.67 62.4651 506.862 -1339.85 PRESSAVG: 3123700 729.669 107.067 79.0401 107.067 307.455 103.207 72.6321 120.262 -1030.68 GPRESSAVG: 3123700 727.78 111.564 63.9095 102.779 306.705 109.471 67.5163 115.663 -1030.35 ENERGY: 3123700 6451.8335 12253.8080 5061.7612 233.3103 -113374.2819 1331.6092 1.4044 0.0000 35053.1503 -52987.4051 307.1139 -88040.5554 -52803.0937 309.1452 -12181.6539 -65.6363 455101.9553 2.1467 1.3769 SMD 3123800 -14.724 -5.81307 -26.074 0 -0 74.3465 PRESSURE: 3123800 -10907.3 192.132 -121.866 192.132 -12708 117.764 -133.568 122.269 -12870.3 GPRESSURE: 3123800 1112.09 106.766 -48.565 153.648 262.938 82.0404 -121.788 238.58 -795.363 PRESSAVG: 3123800 727.585 200.75 31.6576 200.75 328.745 92.0374 22.4916 103.178 -946.843 GPRESSAVG: 3123800 715.115 200.437 34.6365 208.976 329.696 81.7511 24.8968 108.323 -946.827 ENERGY: 3123800 6386.7193 12171.1651 4975.9361 247.7662 -113401.0079 1351.2355 2.2630 0.0000 35216.0225 -53049.9002 308.5409 -88265.9227 -52863.7599 309.4402 -12161.8621 193.2202 455420.6284 36.4955 32.6615 SMD 3123900 -14.7794 -5.71288 -25.6713 0 0 -65.9145 PRESSURE: 3123900 -11127.1 -115.353 62.0194 -115.353 -12201.8 -28.8019 57.537 -16.8694 -13086 GPRESSURE: 3123900 959.498 -150.307 -29.8708 -126.776 374.188 214.289 110.267 154.727 -1100.91 PRESSAVG: 3123900 786.169 59.6619 -24.6328 59.6619 286.988 88.2995 -31.5569 95.5338 -1032.94 GPRESSAVG: 3123900 790.836 61.7694 -17.9799 56.2711 284.521 82.1126 -41.5389 99.8337 -1039.36 ENERGY: 3123900 6371.5771 12195.6078 4970.5923 265.8947 -113012.6390 1047.4198 1.1173 0.0000 35082.6267 -53077.8033 307.3722 -88160.4300 -52892.1103 308.8507 -12138.3330 77.5927 455850.2931 13.4065 11.9995 SMD 3124000 -15.5614 -5.47484 -25.7604 0 0 -35.2945 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3124000 -10979.1 -192.248 355.744 -192.248 -11539.5 512.995 355.566 533.192 -12727.1 GPRESSURE: 3124000 1034.46 -223.667 136.236 35.5308 586.484 334.59 190.45 441.844 -662.632 PRESSAVG: 3124000 665.137 28.0978 52.3592 28.0978 272.14 170.315 51.8788 183.647 -1050.04 GPRESSAVG: 3124000 667.023 15.8482 49.6123 32.5019 268.672 172.622 50.1462 186.246 -1046.19 TIMING: 3124000 CPU: 42784.4, 0.023063/step Wall: 42784.4, 0.023063/step, 26.4904 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3124000 6324.7812 12102.6702 5048.3081 244.3278 -112967.3022 1044.5387 1.4020 0.0000 35138.8524 -53062.4218 307.8648 -88201.2742 -52877.7520 308.7974 -11748.5825 319.4377 454211.0551 -37.5892 -36.8312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3124000 WRITING COORDINATES TO DCD FILE AT STEP 3124000 WRITING COORDINATES TO RESTART FILE AT STEP 3124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3124000 FINISHED WRITING RESTART VELOCITIES SMD 3124100 -15.5355 -5.62611 -25.5952 0 0 -93.0429 PRESSURE: 3124100 -11175.4 -55.8943 63.721 -55.8943 -11944.8 221.552 57.2497 241.99 -12541.2 GPRESSURE: 3124100 1014.13 -52.9049 -3.53633 -28.3648 310.014 -79.218 -47.2488 110.071 -656.488 PRESSAVG: 3124100 685.162 -40.6504 65.9093 -40.6504 266.241 202.223 61.1922 224.749 -1013.35 GPRESSAVG: 3124100 683.143 -30.2472 69.8404 -44.394 276.713 210.32 64.4101 210.466 -1017.14 ENERGY: 3124100 6287.4170 12192.9190 5024.7471 252.0491 -113153.4531 1054.9773 2.1595 0.0000 35352.2885 -52986.8956 309.7348 -88339.1842 -52800.3526 308.9552 -11887.1176 222.5507 453876.3587 -20.6485 -19.0953 SMD 3124200 -15.7348 -5.04944 -25.9902 0 -0 43.8339 PRESSURE: 3124200 -11183 -72.4967 25.1017 -72.4967 -12160.1 256.183 22.3261 274.416 -12954.3 GPRESSURE: 3124200 821.667 -40.3177 -87.8498 58.8028 172.575 84.497 -239.075 3.99332 -712.795 PRESSAVG: 3124200 780.874 -67.8947 64.4184 -67.8947 264.317 46.6008 61.1105 67.8744 -1055.66 GPRESSAVG: 3124200 781.119 -72.2855 59.179 -60.9357 261.251 34.1524 68.8287 82.863 -1051.21 ENERGY: 3124200 6398.1713 12243.4006 4960.5685 268.5215 -113193.4060 977.8204 1.8856 0.0000 35367.5638 -52975.4742 309.8686 -88343.0380 -52790.5820 308.8170 -12099.1209 93.8157 454731.4094 -3.4898 -2.9451 SMD 3124300 -15.3714 -4.38272 -25.8488 0 0 -5.61151 PRESSURE: 3124300 -11689.1 -214.934 358.941 -214.934 -11847.2 8.46715 353.852 28.018 -12768.9 GPRESSURE: 3124300 594.398 -65.5673 196.932 -139.279 468.945 77.9985 207.378 125.279 -494.934 PRESSAVG: 3124300 767.741 40.9799 80.7187 40.9799 204.883 -58.6334 78.1875 -40.9024 -1018.74 GPRESSAVG: 3124300 768.901 31.4262 81.5095 40.0006 203.443 -45.8236 77.1621 -40.6041 -1015.89 ENERGY: 3124300 6323.2360 12287.4401 5005.3624 250.6358 -113045.6747 991.4871 1.7563 0.0000 35203.5695 -52982.1877 308.4318 -88185.7571 -52791.8763 308.9877 -12101.7397 189.4699 454373.9037 -15.3721 -14.5149 SMD 3124400 -15.5903 -4.7685 -26.133 0 -0 92.7569 PRESSURE: 3124400 -11417.5 -287.984 -114.711 -287.984 -12106.6 -198.843 -121.967 -170.07 -13910.1 GPRESSURE: 3124400 841.904 61.3486 295.222 43.3703 234.228 -149.885 3.28073 -214.668 -1713.05 PRESSAVG: 3124400 764.335 -45.6505 149.714 -45.6505 394.142 83.2568 144.015 105.458 -1159.19 GPRESSAVG: 3124400 763.19 -28.6324 152.833 -49.2512 394.24 78.2334 152.313 108.631 -1162.44 ENERGY: 3124400 6436.9441 12273.5293 5010.7052 245.0147 -113160.4364 1094.0316 2.4891 0.0000 35203.7307 -52893.9917 308.4332 -88097.7224 -52711.5368 309.9027 -12478.0766 -212.3060 454872.5105 -0.2385 -1.6712 SMD 3124500 -16.1868 -4.83036 -25.6035 0 0 -91.524 PRESSURE: 3124500 -11510.7 -51.5846 266.116 -51.5846 -11432 -28.4599 262.838 -13.0882 -13417 GPRESSURE: 3124500 887.549 1.68676 339.496 -9.47751 480.274 -94.4469 286.283 -153.643 -1185.13 PRESSAVG: 3124500 803.902 -106.121 53.8814 -106.121 395.48 74.038 47.0034 97.4369 -1180.6 GPRESSAVG: 3124500 805.318 -117.099 45.4911 -113.104 391.62 84.6109 36.9477 83.4561 -1185.18 ENERGY: 3124500 6423.1892 12265.3564 4981.0593 251.2161 -113555.5299 1270.5387 1.8933 0.0000 35481.3557 -52880.9211 310.8656 -88362.2769 -52690.3170 310.5306 -12119.9211 60.8973 454429.2133 6.2618 3.9198 SMD 3124600 -16.1958 -4.97545 -25.5875 0 0 -97.435 PRESSURE: 3124600 -11869 174.926 -235.12 174.926 -12120.4 -30.5349 -239.699 -12.025 -13238.5 GPRESSURE: 3124600 409.619 185.025 -172.582 140.606 -51.1054 -45.4555 -131.538 7.32679 -995.006 PRESSAVG: 3124600 700.612 -8.17635 -50.2102 -8.17635 387.379 -60.2107 -56.7885 -44.1958 -1090.85 GPRESSAVG: 3124600 698.584 -22.6309 -49.2404 3.09803 387.324 -63.541 -51.7687 -41.8487 -1089.56 ENERGY: 3124600 6429.9703 12148.4575 5038.2277 239.0403 -113051.5883 926.2632 1.6727 0.0000 35334.9124 -52933.0440 309.5825 -88267.9565 -52753.4042 310.0431 -12409.2751 -212.1643 455074.5270 -0.9544 -1.2182 SMD 3124700 -15.7962 -5.1208 -25.66 0 0 -72.5988 PRESSURE: 3124700 -11816.9 -95.1833 446.988 -95.1833 -12046.8 175.769 442.751 194.394 -13222.2 GPRESSURE: 3124700 493.85 -194.234 333.31 170.66 186.173 83.8939 356.921 213.423 -1106.34 PRESSAVG: 3124700 692.63 -58.6756 18.4699 -58.6756 363.035 -16.5074 12.5781 0.914823 -1057.04 GPRESSAVG: 3124700 689.799 -43.9386 26.7153 -75.3365 373.966 -16.1097 2.9463 6.362 -1056.42 ENERGY: 3124700 6418.0798 12307.2923 4984.1533 242.5398 -113313.8809 1166.5776 1.5156 0.0000 35173.0864 -53020.6361 308.1647 -88193.7224 -52835.0796 309.9851 -12361.9646 -142.1059 454744.7812 -0.4600 2.4492 SMD 3124800 -15.6515 -4.85006 -25.0644 0 0 -279.873 PRESSURE: 3124800 -11634.6 110.024 -56.8955 110.024 -11668.7 196.223 -58.1536 201.536 -13321.7 GPRESSURE: 3124800 785.615 236.022 22.0694 118.695 251.065 275.738 177.854 183.332 -1056.68 PRESSAVG: 3124800 710.551 -43.7836 23.7292 -43.7836 365.953 164.625 23.5092 176.785 -1048.47 GPRESSAVG: 3124800 710.776 -48.3468 28.0023 -40.6063 356.372 157.981 33.1078 177.989 -1040.45 ENERGY: 3124800 6325.2070 12196.9027 5027.9548 234.3898 -113300.4874 1227.3142 2.4311 0.0000 35189.8206 -53096.4673 308.3113 -88286.2879 -52905.0255 308.9503 -12208.3377 -6.6665 454522.9931 9.3445 8.9005 SMD 3124900 -15.9338 -5.32753 -25.756 0 0 -39.9458 PRESSURE: 3124900 -11353.2 33.0834 74.8628 33.0834 -11516.3 -46.6047 74.0558 -47.1945 -13091.7 GPRESSURE: 3124900 827.666 -159.835 37.6799 -67.2515 542.146 -58.1462 198.784 -189.86 -1183.82 PRESSAVG: 3124900 729.192 -81.9693 -13.717 -81.9693 367.151 -0.622601 -14.6988 3.91094 -1107.03 GPRESSAVG: 3124900 735.965 -78.8947 -15.0093 -84.9509 366.387 -4.68702 -10.8029 -1.73014 -1104.38 ENERGY: 3124900 6381.9692 12277.3884 4980.8735 253.6806 -113321.2971 1240.7278 2.2143 0.0000 35012.2963 -53172.1469 306.7560 -88184.4432 -52993.0508 308.6893 -11987.0358 61.9984 454876.6417 -3.5633 -0.6746 SMD 3125000 -15.8708 -5.07766 -25.338 0 0 -185.525 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3125000 -10856.9 150.179 -225.91 150.179 -11673.2 310.657 -227.778 308.149 -12633.8 GPRESSURE: 3125000 1174.92 -74.625 -28.4336 42.3779 663.315 128.88 -63.8954 241.414 -581.775 PRESSAVG: 3125000 728.838 2.97224 54.2052 2.97224 299.697 194.041 53.9316 188.548 -962.702 GPRESSAVG: 3125000 723.108 -5.13796 43.2746 22.9033 309.164 187.268 43.7263 186.438 -968.597 TIMING: 3125000 CPU: 42807.4, 0.0229996/step Wall: 42807.4, 0.0229996/step, 26.4112 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3125000 6416.2314 12179.3414 4993.9154 266.5777 -113231.2011 999.9999 2.0121 0.0000 35099.2345 -53273.8887 307.5177 -88373.1232 -53087.5619 307.8475 -11721.2866 418.8194 454596.1249 21.9444 21.2250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3125000 WRITING COORDINATES TO DCD FILE AT STEP 3125000 WRITING COORDINATES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART VELOCITIES SMD 3125100 -15.7829 -5.16281 -25.8486 0 0 -8.48833 PRESSURE: 3125100 -11442.4 434.807 2.48597 434.807 -11892.5 293.313 -6.59194 301.86 -13463 GPRESSURE: 3125100 898.223 -8.58043 108.774 -240.906 789.526 230.145 173.177 423.065 -1116.27 PRESSAVG: 3125100 679.634 -13.1056 -6.74867 -13.1056 288.676 191.217 -11.0478 195.777 -1065.38 GPRESSAVG: 3125100 686.292 -6.96833 -9.59034 -28.456 289.514 204.363 -13.8475 201.729 -1061.26 ENERGY: 3125100 6393.0191 12244.6415 4962.6219 258.6191 -113544.4688 1272.1881 3.3017 0.0000 35101.6639 -53308.4134 307.5389 -88410.0774 -53130.1869 307.6429 -12265.9802 190.4930 454086.6831 -32.3566 -28.4835 SMD 3125200 -15.8177 -4.90725 -25.7099 0 0 -56.9902 PRESSURE: 3125200 -11491.3 412.409 135.842 412.409 -11911.1 197.237 131.795 214.648 -12797.7 GPRESSURE: 3125200 871.168 -50.9519 209.674 -49.5713 199.092 45.6195 91.9191 77.5156 -670.601 PRESSAVG: 3125200 697.713 7.77136 138.218 7.77136 280.937 85.1816 131.577 99.0727 -993.354 GPRESSAVG: 3125200 696.498 7.98359 148.41 9.22752 281.055 76.2627 140.924 97.928 -993.834 ENERGY: 3125200 6285.1820 12185.7671 4929.0789 249.0390 -113363.2353 1222.8917 3.0983 0.0000 35307.0691 -53181.1092 309.3386 -88488.1783 -52998.1941 309.0568 -12066.7040 133.2196 455136.5757 -4.9013 -5.4272 SMD 3125300 -16.3263 -4.58774 -26.26 0 -0 133.763 PRESSURE: 3125300 -12032.8 363.037 7.13231 363.037 -12555.3 372.085 5.56511 383.469 -13322.6 GPRESSURE: 3125300 635.084 -14.9228 75.5855 89.1788 -68.0502 321.901 94.6205 194.172 -1253.91 PRESSAVG: 3125300 623.123 -10.2452 126.827 -10.2452 285.564 184.063 122.428 200.083 -859.146 GPRESSAVG: 3125300 630.091 -4.93983 125.642 -2.30685 281.279 188.146 119.111 200.552 -871.363 ENERGY: 3125300 6481.4503 12168.8026 4965.0596 235.7828 -113164.3585 1054.6223 2.7589 0.0000 35113.0431 -53142.8390 307.6386 -88255.8821 -52962.4935 309.1589 -12636.8934 -228.9595 455329.9314 16.5137 13.3355 SMD 3125400 -16.6021 -4.68123 -26.3649 0 -0 169.847 PRESSURE: 3125400 -11826.1 118.234 127.396 118.234 -11829 227.865 120.549 234.471 -12955.6 GPRESSURE: 3125400 446.398 -164.247 142.65 101.615 644.582 33.0406 91.9848 -119.428 -833.844 PRESSAVG: 3125400 577.481 10.398 57.3097 10.398 424.53 138.009 54.9657 148.927 -1021.99 GPRESSAVG: 3125400 572.176 16.0801 52.1183 8.19136 414.318 142.674 54.5825 154.699 -1016.03 ENERGY: 3125400 6426.3792 12115.9366 4992.9834 240.6232 -113405.9136 1226.6323 1.4129 0.0000 35309.2018 -53092.7442 309.3573 -88401.9460 -52904.0616 309.2172 -12203.5702 85.7118 454600.2805 -6.6610 -9.8451 SMD 3125500 -16.5371 -4.55983 -26.159 0 -0 97.9772 PRESSURE: 3125500 -11347.2 5.70246 118.869 5.70246 -12116 218.786 113.49 216.491 -12923.3 GPRESSURE: 3125500 866.327 -128.884 50.0915 84.5171 89.7107 19.633 -165.979 16.6789 -964.324 PRESSAVG: 3125500 640.124 6.86513 105.524 6.86513 356.88 101.53 98.234 104.296 -1002.47 GPRESSAVG: 3125500 627.816 4.61373 106.244 6.74139 370.386 108.034 97.1833 97.4252 -1008.34 ENERGY: 3125500 6343.4317 12280.7081 4984.2176 243.3493 -113242.0740 1176.3112 1.5680 0.0000 35132.3582 -53080.1300 307.8079 -88212.4882 -52893.0576 308.8508 -12128.8234 -2.7621 454835.1709 -1.8217 -3.3804 SMD 3125600 -16.1971 -5.17489 -25.967 0 -0 30.9155 PRESSURE: 3125600 -11373 -136.318 283.587 -136.318 -12092.9 196.537 281.603 191.655 -13252.8 GPRESSURE: 3125600 1043.66 -132.818 228.345 -149.341 447.226 24.0664 -25.5207 -47.1927 -1182.91 PRESSAVG: 3125600 715.136 57.1783 121.981 57.1783 398.986 139.106 122.394 139.163 -1070.56 GPRESSAVG: 3125600 725.123 42.3133 136.852 70.652 398.19 131.064 119.917 132.889 -1068.54 ENERGY: 3125600 6361.5484 12229.1223 4979.6493 261.5875 -113276.4066 1178.6996 2.3114 0.0000 35284.1817 -52979.3065 309.1381 -88263.4882 -52797.3887 309.3949 -12239.5710 102.6603 454177.0051 14.5211 18.2570 SMD 3125700 -16.1332 -4.86143 -25.864 0 0 -5.21778 PRESSURE: 3125700 -11971.3 -17.1676 176.71 -17.1676 -11725.6 515.246 176.833 509.372 -13027.8 GPRESSURE: 3125700 341.617 114.74 28.9031 323.255 443.032 266.647 148.384 66.7779 -1059.09 PRESSAVG: 3125700 821.671 3.50853 74.1756 3.50853 360.184 14.562 74.6309 7.68242 -1119.91 GPRESSAVG: 3125700 815.341 3.8895 63.0493 -11.0168 358.385 10.7279 76.0662 14.2438 -1117.93 ENERGY: 3125700 6481.5074 12170.5425 5002.5701 247.2669 -113047.4765 992.2545 3.3501 0.0000 35109.1475 -53040.8375 307.6045 -88149.9850 -52857.8176 309.0546 -12241.5869 -91.4811 455103.4529 20.6482 18.5975 SMD 3125800 -16.3207 -4.93926 -26.0786 0 -0 68.9809 PRESSURE: 3125800 -10966.2 -242.13 -129.614 -242.13 -12044.4 360.481 -127.883 348.498 -13477.3 GPRESSURE: 3125800 797.326 1.42536 -23.2926 52.0618 403.853 36.1104 -45.967 144.312 -1426.67 PRESSAVG: 3125800 835.044 21.7532 63.6789 21.7532 411.828 140.91 60.6733 129.272 -1224.92 GPRESSAVG: 3125800 830.074 28.1525 64.7901 28.6613 415.413 139.72 68.5205 130.39 -1217.9 ENERGY: 3125800 6383.2862 12224.3314 5007.8420 237.2537 -113320.4854 1177.4503 2.1279 0.0000 35271.8555 -53016.3385 309.0301 -88288.1940 -52825.8312 308.6544 -12162.6209 -75.1625 454560.4839 7.3190 9.1953 SMD 3125900 -16.1557 -4.74184 -26.2857 0 -0 140.589 PRESSURE: 3125900 -11107.3 -99.9424 459.24 -99.9424 -11610.3 106.135 462.555 104.256 -13123.3 GPRESSURE: 3125900 760.826 208.579 215.192 -198.747 789.327 -196.032 195.963 -85.0793 -990.535 PRESSAVG: 3125900 769.47 63.429 20.9987 63.429 452.952 111.678 24.4825 103.693 -1245.11 GPRESSAVG: 3125900 767.818 60.3175 15.0791 59.6505 448.507 122.436 14.9051 92.7402 -1250.9 ENERGY: 3125900 6371.7646 12079.2609 5024.7792 234.5243 -113524.7542 1440.1732 1.1707 0.0000 35302.4885 -53070.5927 309.2984 -88373.0812 -52882.6870 309.3364 -11946.9949 186.5395 454603.8550 -7.5642 -11.5259 SMD 3126000 -16.3048 -4.402 -26.6357 0 -0 261.844 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3126000 -11082.8 158.114 283.928 158.114 -11508 188.289 285.772 197.835 -13687.5 GPRESSURE: 3126000 800.95 235.274 206.095 4.67897 326.09 112.712 112.806 121.524 -1472 PRESSAVG: 3126000 865.438 -70.298 109.113 -70.298 413.897 151.378 112.55 157.672 -1396.76 GPRESSAVG: 3126000 870.429 -65.7602 110.745 -79.7536 416.444 150.908 113.911 161.602 -1395.52 TIMING: 3126000 CPU: 42830.5, 0.0230625/step Wall: 42830.5, 0.0230625/step, 26.4771 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3126000 6413.7609 12181.8268 4976.7918 248.8883 -113706.6244 1413.0044 2.3124 0.0000 35326.2179 -53143.8218 309.5064 -88470.0397 -52957.7730 309.1512 -12092.7412 -114.9851 455016.1381 -39.1432 -36.2144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3126000 WRITING COORDINATES TO DCD FILE AT STEP 3126000 WRITING COORDINATES TO RESTART FILE AT STEP 3126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3126000 FINISHED WRITING RESTART VELOCITIES SMD 3126100 -15.7204 -4.28295 -26.1568 0 -0 95.1086 PRESSURE: 3126100 -11188.3 -8.12878 114.042 -8.12878 -11826.8 111.904 107.578 122.296 -13910.8 GPRESSURE: 3126100 598.358 -12.3408 12.1154 113.292 555.235 110.566 -205.827 229.764 -1497.98 PRESSAVG: 3126100 890.68 -26.658 89.0773 -26.658 499.219 70.981 84.1322 83.372 -1340.13 GPRESSAVG: 3126100 901.913 -34.1801 91.9827 -16.9624 486.226 70.2488 82.2201 85.6006 -1331.82 ENERGY: 3126100 6478.8244 12197.1637 4993.8970 238.3288 -113212.9273 1118.7227 1.0494 0.0000 35058.5957 -53126.3455 307.1616 -88184.9412 -52942.4798 309.1562 -12308.6566 -114.7960 455112.5180 16.5891 18.7744 SMD 3126200 -15.5128 -4.53864 -25.4775 0 0 -141.201 PRESSURE: 3126200 -11183.8 180.453 496.156 180.453 -12090.7 364.687 500.117 369.837 -13533.8 GPRESSURE: 3126200 820.023 166.523 218.025 247.466 342.443 362.844 236.885 176.029 -1109.73 PRESSAVG: 3126200 893.489 -26.0769 134.605 -26.0769 445.98 122.684 131.629 128.301 -1217.77 GPRESSAVG: 3126200 879.478 -21.9464 130.43 -31.227 455.914 119.22 135.417 127.95 -1222.72 ENERGY: 3126200 6454.6801 12222.1701 4950.6750 248.6355 -113219.6105 1113.0005 0.7448 0.0000 35199.0164 -53030.6880 308.3919 -88229.7044 -52843.6734 309.2064 -12269.3993 17.5796 454286.0816 40.5651 37.5586 SMD 3126300 -15.8358 -4.35972 -25.6336 0 0 -87.3215 PRESSURE: 3126300 -11400.5 8.7067 32.6026 8.7067 -11761 254.294 32.1291 262.175 -13500.4 GPRESSURE: 3126300 1062.66 -2.14099 59.679 -12.3103 460.916 166.968 -48.5704 63.879 -979.335 PRESSAVG: 3126300 811.574 -4.90996 85.0857 -4.90996 401.829 127.026 84.1038 133.678 -1266.03 GPRESSAVG: 3126300 816.478 0.601653 88.9042 -9.29258 405.178 136.533 78.3223 135.695 -1267.66 ENERGY: 3126300 6420.2523 12338.2683 4911.7859 232.2695 -113547.0896 1342.4622 0.6715 0.0000 35123.3743 -53178.0057 307.7292 -88301.3800 -52991.8663 308.6237 -12220.6392 181.4127 453206.8793 -17.5429 -15.3334 SMD 3126400 -16.0845 -4.54875 -25.8799 0 0 -2.12893 PRESSURE: 3126400 -11204.4 145.426 3.94457 145.426 -11831 307.297 -3.79295 306.999 -13245 GPRESSURE: 3126400 1162.9 79.528 -66.2741 129.339 318.054 20.9952 23.6849 77.3634 -1072.67 PRESSAVG: 3126400 822.694 -32.5395 67.2439 -32.5395 480.22 89.3986 65.1624 98.1288 -1294.15 GPRESSAVG: 3126400 830.952 -32.5254 58.1204 -18.9483 475.924 76.6154 73.2496 103.034 -1298.17 ENERGY: 3126400 6413.2163 12252.4693 4944.5015 255.1406 -113437.6722 1307.0909 0.5950 0.0000 35091.4323 -53173.2262 307.4493 -88264.6585 -52990.8984 308.6268 -12093.4462 136.0958 453406.8755 2.9213 2.9011 SMD 3126500 -16.1829 -4.81469 -25.3496 0 0 -186.692 PRESSURE: 3126500 -11894.7 9.11765 63.4789 9.11765 -11991.4 254.524 66.6195 252.594 -13761.2 GPRESSURE: 3126500 475.257 52.6873 80.3299 112.597 155.86 113.175 97.5457 101.148 -1600.49 PRESSAVG: 3126500 948.768 -68.7208 127.41 -68.7208 374.983 78.8853 124.284 79.297 -1333.69 GPRESSAVG: 3126500 946.267 -80.9542 126.958 -63.6044 375.11 90.5502 112.667 79.4141 -1336.64 ENERGY: 3126500 6494.1406 12322.5629 4981.4708 268.5006 -113358.3666 1077.2834 0.4876 0.0000 34991.6287 -53222.2919 306.5749 -88213.9207 -53036.2288 308.8445 -12549.1191 -323.1249 453716.4393 -3.3116 -5.0872 SMD 3126600 -16.3499 -4.80779 -25.527 0 0 -125.423 PRESSURE: 3126600 -10994.9 -326.439 60.4254 -326.439 -11942.4 -22.8373 62.8697 -31.5714 -13667.1 GPRESSURE: 3126600 1073.39 -147.766 126.1 -139.72 442.783 -1.25392 -104.277 -94.251 -1382.26 PRESSAVG: 3126600 922.644 -28.2836 49.527 -28.2836 351.434 100.89 55.8161 92.5445 -1228.39 GPRESSAVG: 3126600 915.209 -21.0949 52.4294 -46.9286 357.181 95.0077 64.3713 84.0577 -1224.4 ENERGY: 3126600 6443.6232 12168.5418 5034.8927 243.5978 -113379.4025 1144.6529 1.3524 0.0000 35129.5726 -53213.1692 307.7835 -88342.7417 -53028.6981 308.9622 -12201.4438 44.6369 452506.2453 15.2291 15.9968 SMD 3126700 -16.2141 -4.56934 -25.9491 0 -0 20.8675 PRESSURE: 3126700 -11469.1 -292.177 212.446 -292.177 -12205.4 -3.64529 212.512 -0.58942 -13661.7 GPRESSURE: 3126700 813.876 -258.154 36.5916 -103.917 375.462 131.555 -4.97575 199.413 -1267.56 PRESSAVG: 3126700 932.878 -148.687 93.6612 -148.687 261.749 14.0874 91.2682 9.51657 -1149.95 GPRESSAVG: 3126700 930.68 -139.49 103.245 -129.736 262.107 12.5778 87.532 11.1036 -1151.79 ENERGY: 3126700 6418.3850 12160.7056 5018.4649 270.8289 -113404.0863 1075.6611 1.2044 0.0000 35111.3052 -53347.5313 307.6234 -88458.8364 -53155.7938 308.7164 -12445.4179 -26.0726 453460.9446 14.8914 13.6657 SMD 3126800 -15.9864 -4.27663 -25.6606 0 0 -79.6845 PRESSURE: 3126800 -10889.8 -231.138 169.003 -231.138 -11703 -86.4587 174.403 -74.9316 -13637.6 GPRESSURE: 3126800 1065.89 -311.239 -6.26645 -128.985 241.051 -117.416 90.4982 -35.7109 -1268.41 PRESSAVG: 3126800 848.458 34.6286 33.9762 34.6286 229.026 65.7408 37.3514 73.1607 -1121.17 GPRESSAVG: 3126800 849.017 30.3434 25.461 26.0837 231.845 61.888 27.7673 82.5889 -1119.99 ENERGY: 3126800 6407.2779 12240.9782 5020.6239 239.2811 -113186.9390 933.4163 1.0970 0.0000 34993.1505 -53351.1141 306.5882 -88344.2646 -53170.9101 308.3439 -12076.7870 12.8445 453820.3550 -14.5608 -13.0414 SMD 3126900 -15.8209 -4.24358 -25.7035 0 0 -65.1199 PRESSURE: 3126900 -10918 175.167 301.359 175.167 -12257.1 114.534 307.585 127.366 -13610.2 GPRESSURE: 3126900 1406.25 32.6922 182.276 -11.9112 276.504 -115.43 185.488 -67.6603 -1313.39 PRESSAVG: 3126900 941.83 41.4883 81.8299 41.4883 211.27 49.7228 86.9809 64.08 -1157.87 GPRESSAVG: 3126900 945.081 35.7309 86.3449 38.4815 207.479 54.6676 97.3888 58.5251 -1156.23 ENERGY: 3126900 6372.1690 12161.3926 4985.3999 255.3877 -113604.0399 1225.5698 1.8212 0.0000 35283.8907 -53318.4090 309.1355 -88602.2997 -53130.9695 308.1598 -12261.7790 123.1210 453577.3338 -1.5896 -1.2222 SMD 3127000 -15.7277 -4.34187 -25.6958 0 0 -68.1583 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3127000 -11389.1 -9.24845 35.5941 -9.24845 -11704.7 263.048 48.8148 268.646 -12815.3 GPRESSURE: 3127000 1036.2 115.38 140.082 282.953 712.15 39.1688 283.781 339.589 -824.805 PRESSAVG: 3127000 933.559 80.5304 156.562 80.5304 137.639 -24.7638 167.577 -16.0879 -1150.31 GPRESSAVG: 3127000 925.854 73.0876 160.76 75.0095 143.336 -28.6021 155.23 -8.39375 -1153.07 TIMING: 3127000 CPU: 42853.5, 0.0230101/step Wall: 42853.5, 0.0230101/step, 26.4105 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3127000 6382.4372 12212.4371 5034.5753 252.2147 -113607.0288 1321.4990 2.1313 0.0000 35144.2441 -53257.4903 307.9120 -88401.7343 -53063.6497 308.8215 -11969.7045 307.8481 452726.9356 -26.3721 -27.9593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3127000 WRITING COORDINATES TO DCD FILE AT STEP 3127000 WRITING COORDINATES TO RESTART FILE AT STEP 3127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3127000 FINISHED WRITING RESTART VELOCITIES SMD 3127100 -15.6705 -4.39464 -25.8998 0 -0 2.3643 PRESSURE: 3127100 -11648.7 -105.377 -80.8883 -105.377 -12084.1 106.777 -66.2661 111.416 -12749.1 GPRESSURE: 3127100 801.85 -109.419 -43.6624 -202.994 242.223 72.916 -14.3723 147.624 -913.552 PRESSAVG: 3127100 898.962 21.5795 104.591 21.5795 183.286 58.354 117.754 64.6451 -970.43 GPRESSAVG: 3127100 901.667 32.9951 104.963 26.43 184.939 64.7806 128.872 65.2088 -972.584 ENERGY: 3127100 6268.7116 12080.8072 5000.6764 242.9395 -113665.0802 1193.4830 2.0381 0.0000 35591.7073 -53284.7172 311.8324 -88876.4245 -53087.8806 309.0686 -12160.6292 43.5071 453937.0402 37.2726 38.0074 SMD 3127200 -15.52 -4.3428 -25.7237 0 0 -59.1508 PRESSURE: 3127200 -12050.2 491.906 -193.118 491.906 -12412.1 -81.612 -177.945 -79.4924 -13165.5 GPRESSURE: 3127200 459.621 288.944 -181.591 123.189 -74.1215 -168.004 -157.077 96.763 -1172.06 PRESSAVG: 3127200 891.558 42.5394 -23.8193 42.5394 188.841 19.7714 -8.68715 24.8851 -1105.59 GPRESSAVG: 3127200 896.346 33.9361 -25.09 39.549 176.196 16.4164 -13.1353 19.1527 -1098.05 ENERGY: 3127200 6506.8381 12290.5949 4995.2392 261.0581 -113556.0214 1238.6508 2.2748 0.0000 34927.8791 -53333.4866 306.0164 -88261.3656 -53152.8651 308.5488 -12542.5837 -262.1871 454359.6597 -8.3962 -8.5025 LDB: ============= START OF LOAD BALANCING ============== 42865.7 LDB: ============== END OF LOAD BALANCING =============== 42865.7 SMD 3127300 -15.7495 -4.41197 -26.1353 0 -0 83.4843 PRESSURE: 3127300 -11491.8 91.6872 197.072 91.6872 -12462.8 -129.981 214.2 -117.48 -13323 GPRESSURE: 3127300 875.729 212.481 186.727 80.1138 87.2512 -6.56996 197.396 -4.10941 -1249.22 PRESSAVG: 3127300 906.842 94.4055 69.5425 94.4055 161.051 13.6842 87.8302 22.6454 -1050.18 GPRESSAVG: 3127300 906.557 103.878 62.9582 92.9152 165.126 15.3914 92.9649 21.5905 -1052.21 ENERGY: 3127300 6389.3354 12211.9790 5012.2927 241.0841 -113477.4261 1169.4167 2.8817 0.0000 35100.9038 -53349.5330 307.5323 -88450.4367 -53158.7526 307.8777 -12425.8871 -95.4122 453976.8227 5.9038 6.4911 LDB: ============= START OF LOAD BALANCING ============== 42868 LDB: TIME 42868 LOAD: AVG 1.50103 MAX 1.53955 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22007 LDB: TIME 42868 LOAD: AVG 1.50103 MAX 1.53955 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22007 LDB: ============== END OF LOAD BALANCING =============== 42868 SMD 3127400 -15.8134 -4.30075 -26.1843 0 -0 100.163 PRESSURE: 3127400 -11328.1 42.826 -140.724 42.826 -12094.7 270.354 -126.248 288.348 -13167.3 GPRESSURE: 3127400 1170.2 -181.523 -197.28 -74.2634 295.125 170.209 -118.612 205.238 -1163.55 PRESSAVG: 3127400 1016.98 25.0816 50.5405 25.0816 202.532 86.5164 68.0984 102.327 -1188.32 GPRESSAVG: 3127400 1013.42 20.77 58.8608 35.8295 209.108 93.2859 71.7648 103.281 -1189.94 ENERGY: 3127400 6304.1081 12313.4693 4989.4325 277.8025 -113667.8363 1306.2543 3.3540 0.0000 35103.2149 -53370.2007 307.5525 -88473.4156 -53177.0855 308.1907 -12196.7128 100.5916 454319.4160 10.3976 10.8604 SMD 3127500 -16.3 -4.09212 -25.631 0 0 -92.4094 PRESSURE: 3127500 -11536 -25.0159 -189.957 -25.0159 -12049.6 -140.359 -177.09 -126.193 -13689.4 GPRESSURE: 3127500 966.172 -29.421 -145.755 -135.495 586.847 -54.867 -135.143 -36.8003 -1181.54 PRESSAVG: 3127500 913.069 -30.5974 -71.1236 -30.5974 140.899 24.8374 -59.7109 41.1933 -1167.63 GPRESSAVG: 3127500 913.624 -33.8013 -67.2887 -34.7119 136.355 21.6183 -49.6739 35.457 -1165.74 ENERGY: 3127500 6366.1145 12137.9207 5007.7806 249.1497 -113691.8124 1316.3787 2.2332 0.0000 35304.0804 -53308.1545 309.3124 -88612.2350 -53115.9370 308.4558 -12425.0088 123.8246 454689.3041 -37.8889 -38.5870 SMD 3127600 -16.3466 -4.35938 -25.3838 0 0 -178.616 PRESSURE: 3127600 -11367.7 -185.633 -21.7723 -185.633 -11748.5 -186.901 -11.3448 -181.685 -12857.8 GPRESSURE: 3127600 968.712 134.537 129.051 61.7635 705.835 31.0004 -50.6835 159.466 -643.932 PRESSAVG: 3127600 692.799 23.2263 -18.6322 23.2263 322.504 56.2256 -4.83965 68.9484 -1012.47 GPRESSAVG: 3127600 696.508 19.3097 -27.7671 17.0119 311.991 55.3712 -12.8643 77.4358 -1013.84 ENERGY: 3127600 6317.6866 12285.3111 5049.1015 262.6893 -113755.9023 1410.2643 1.0043 0.0000 35168.1533 -53261.6920 308.1215 -88429.8453 -53079.1813 308.7857 -11991.3153 343.5383 453893.2538 0.9462 -1.7808 SMD 3127700 -16.8497 -4.05689 -25.39 0 0 -176.814 PRESSURE: 3127700 -11312.8 56.3725 -27.0205 56.3725 -11481.9 164.422 -13.5326 177.439 -13060.7 GPRESSURE: 3127700 777.309 61.497 -102.802 -45.6381 482.016 -7.30423 4.08919 144.168 -1173.28 PRESSAVG: 3127700 797.071 -44.8765 31.2441 -44.8765 375.482 -54.2017 42.8353 -47.3481 -1089.38 GPRESSAVG: 3127700 785.112 -35.8554 38.3889 -42.7168 379.805 -56.4689 37.6218 -48.5635 -1095 ENERGY: 3127700 6296.7934 12187.6651 5090.0486 241.6280 -113668.4991 1245.2899 2.1403 0.0000 35305.1066 -53299.8272 309.3214 -88604.9338 -53111.0361 309.4375 -11951.8081 28.6811 455107.7568 27.7256 23.3054 SMD 3127800 -16.9683 -4.40552 -25.3184 0 0 -202.038 PRESSURE: 3127800 -11280.6 349.333 16.8171 349.333 -12550.1 339.601 43.087 359.259 -13308.5 GPRESSURE: 3127800 886.241 198.879 -37.2178 126.351 -245.371 236.984 193.649 285.521 -1113.16 PRESSAVG: 3127800 718.41 -26.2989 -51.3225 -26.2989 262.037 47.2188 -24.6518 54.0225 -1088.28 GPRESSAVG: 3127800 722.204 -34.3452 -58.9214 -28.455 259.96 52.0298 -19.3384 47.2505 -1077.12 ENERGY: 3127800 6528.3799 12177.4053 5000.6439 250.0751 -113882.3584 1348.5900 3.3283 0.0000 35278.2908 -53295.6451 309.0864 -88573.9359 -53105.3064 309.0360 -12379.7181 -157.4298 454879.4562 -35.9440 -31.6521 SMD 3127900 -17.0336 -4.58271 -25.2919 0 0 -211.594 PRESSURE: 3127900 -10731.5 -172.464 -180.592 -172.464 -12086 201.566 -155.491 215.664 -13263.4 GPRESSURE: 3127900 910.333 -39.6411 4.41163 4.19154 -31.4588 173.55 182.06 128.068 -1262.25 PRESSAVG: 3127900 934.154 -46.8964 -23.2117 -46.8964 176.897 -22.7135 1.9201 -6.03099 -1141.12 GPRESSAVG: 3127900 938.668 -37.8492 -13.9491 -40.5913 183.525 -25.8553 5.88566 -9.29755 -1146.05 ENERGY: 3127900 6345.8420 12281.0167 5051.4093 244.0103 -113211.4661 975.0468 2.9852 0.0000 35081.2760 -53229.8798 307.3603 -88311.1557 -53036.4175 308.4770 -12026.9718 -127.7924 456411.1852 -10.0225 -7.9517 SMD 3128000 -17.0551 -4.35058 -25.3765 0 0 -182.563 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3128000 -11458.5 21.234 -50.3109 21.234 -12148.6 210.231 -32.2009 216.311 -13216.3 GPRESSURE: 3128000 678.028 89.0166 41.513 121.526 40.58 101.821 69.2638 -6.7148 -1222.58 PRESSAVG: 3128000 929.918 -108.968 32.6494 -108.968 190.276 46.6939 54.5816 60.0552 -1096.62 GPRESSAVG: 3128000 931.38 -102.695 30.0594 -108.012 192.526 46.3193 49.3776 69.4992 -1095.17 TIMING: 3128000 CPU: 42876.6, 0.0231065/step Wall: 42876.6, 0.0231065/step, 26.5147 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3128000 6384.1639 12230.8381 5056.6359 234.1980 -113521.3384 1210.1934 1.6170 0.0000 35100.2797 -53303.4125 307.5268 -88403.6922 -53110.3053 308.3463 -12274.4532 -167.9908 454903.5216 7.8579 9.5775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3128000 WRITING COORDINATES TO DCD FILE AT STEP 3128000 WRITING COORDINATES TO RESTART FILE AT STEP 3128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3128000 FINISHED WRITING RESTART VELOCITIES SMD 3128100 -17.0528 -4.49868 -25.462 0 0 -153.196 PRESSURE: 3128100 -11377.4 213.617 110.917 213.617 -11635.4 -28.3149 125.607 -25.5487 -13029.9 GPRESSURE: 3128100 1065.61 27.3238 300.742 -132.628 458.271 -131.268 265.881 -81.2634 -833.583 PRESSAVG: 3128100 853.35 -13.2398 -19.5466 -13.2398 304.406 -19.4639 -2.65505 -13.9472 -1101.75 GPRESSAVG: 3128100 852.488 -28.0353 -27.0417 -12.651 302.816 -23.7058 -1.35923 -6.57908 -1102.91 ENERGY: 3128100 6289.2672 12323.6317 5038.1742 247.9627 -113542.0648 1181.0067 1.1011 0.0000 35170.0923 -53290.8290 308.1385 -88460.9213 -53101.5706 308.8987 -12014.2133 230.0993 454854.4938 18.6669 17.4645 SMD 3128200 -16.6722 -4.58173 -25.6972 0 0 -71.8355 PRESSURE: 3128200 -11306.6 70.0112 38.2894 70.0112 -11398.1 123.795 42.2461 124.75 -13195.2 GPRESSURE: 3128200 1067.94 -6.2367 194.508 70.0752 694.898 94.6039 112.682 38.6515 -1094.16 PRESSAVG: 3128200 770.129 16.2001 110.517 16.2001 325.284 11.1849 122.399 14.2233 -1038.69 GPRESSAVG: 3128200 770.112 24.6268 113.774 13.2026 326.145 12.904 115.374 7.51555 -1040.44 ENERGY: 3128200 6385.4018 12101.1217 5046.9179 271.2387 -113667.4240 1320.9353 0.5113 0.0000 35103.3871 -53437.9102 307.5540 -88541.2973 -53247.9026 308.0525 -11966.6106 222.8946 454894.1196 18.9083 18.6045 SMD 3128300 -16.7446 -4.66873 -25.5966 0 0 -107.145 PRESSURE: 3128300 -11927.4 -46.9794 -49.7371 -46.9794 -12370.7 152.392 -46.4502 156.159 -13374 GPRESSURE: 3128300 509.312 70.4168 37.5038 61.9505 24.0427 38.8925 47.5032 173.916 -1475.3 PRESSAVG: 3128300 731.428 48.1913 120.299 48.1913 296.408 -52.671 123.16 -52.8742 -1097.62 GPRESSAVG: 3128300 728.498 43.529 120.015 45.5785 287.831 -47.5222 128.772 -56.5019 -1096.93 ENERGY: 3128300 6370.3307 12261.3326 5045.4336 238.4890 -113500.5875 1103.9983 0.6015 0.0000 35122.3796 -53358.0222 307.7204 -88480.4018 -53171.8373 307.8845 -12557.3540 -313.9815 456927.5392 -23.2615 -26.8657 SMD 3128400 -16.9997 -4.43125 -25.4485 0 0 -158.95 PRESSURE: 3128400 -11715.7 -135.231 -292.012 -135.231 -11652.4 30.9164 -285.267 29.8248 -13215.8 GPRESSURE: 3128400 700.209 -124.979 -147.673 25.0495 646.592 51.5843 -327.473 101.743 -1266.18 PRESSAVG: 3128400 837.012 8.99456 -84.1005 8.99456 226.706 13.9916 -79.4467 13.7855 -990.221 GPRESSAVG: 3128400 834.676 13.6575 -84.4175 15.9215 231.797 14.9659 -87.2027 10.2402 -995.343 ENERGY: 3128400 6440.9960 12129.9594 4989.2479 242.9447 -113035.1316 973.0573 0.9501 0.0000 34974.8940 -53283.0821 306.4283 -88257.9761 -53100.0899 308.0256 -12194.6608 26.8743 457428.4168 24.4992 23.7100 SMD 3128500 -16.9366 -4.32276 -25.3416 0 0 -196.411 PRESSURE: 3128500 -11242.4 112.087 49.9712 112.087 -11797.9 264.798 59.1189 259.557 -13835.6 GPRESSURE: 3128500 680.019 6.16813 -7.87383 32.1174 100.019 217.867 -61.4187 77.8517 -1834.39 PRESSAVG: 3128500 797.485 125.702 12.3188 125.702 287.328 9.35892 21.0294 4.47695 -1082.1 GPRESSAVG: 3128500 799.054 119.24 7.97368 115.088 284.729 6.10953 23.2076 9.92477 -1083.86 ENERGY: 3128500 6403.5469 12307.2062 4967.3204 260.0960 -113460.0394 1174.7111 0.6891 0.0000 34994.5744 -53351.8953 306.6007 -88346.4697 -53162.9066 307.9612 -12291.9582 -351.4494 457112.1064 0.9051 -0.0262 SMD 3128600 -16.8112 -4.43336 -25.6266 0 0 -97.7681 PRESSURE: 3128600 -11496.4 114.633 291.765 114.633 -11761.2 358.661 299.238 358.128 -13172.7 GPRESSURE: 3128600 721.106 45.6495 171.056 -70.5996 424.041 136.544 131.944 214.858 -893.237 PRESSAVG: 3128600 872.268 88.9218 26.7035 88.9218 235.06 5.50681 33.6974 1.157 -1170.81 GPRESSAVG: 3128600 872.353 91.4299 31.6048 92.0768 243.68 -1.23384 29.8932 -0.955105 -1163.42 ENERGY: 3128600 6344.6716 12111.6163 5002.5931 253.3650 -113578.7182 1291.7969 0.8162 0.0000 35275.7653 -53298.0938 309.0643 -88573.8592 -53105.5822 308.4663 -12143.4356 83.9699 456783.2320 -21.1615 -15.7972 SMD 3128700 -16.839 -4.3181 -25.5553 0 0 -122.859 PRESSURE: 3128700 -11092.3 295.12 -357.791 295.12 -11381 -33.1314 -346.857 -39.7947 -12713.1 GPRESSURE: 3128700 1083.48 45.9715 -136.886 63.1414 806.654 91.3507 -175.768 -58.0042 -454.455 PRESSAVG: 3128700 731.239 99.0746 33.8598 99.0746 318.397 -25.528 44.1629 -26.8058 -1053.06 GPRESSAVG: 3128700 739.489 99.2277 41.8355 98.8139 312.629 -13.6182 43.8507 -24.1502 -1056.43 ENERGY: 3128700 6330.0572 12232.2011 4970.6707 258.8984 -113641.8598 1506.3499 0.8969 0.0000 34995.8240 -53346.9616 306.6116 -88342.7856 -53161.5457 307.8854 -11728.8282 478.5588 455840.3901 -1.1430 -1.4367 SMD 3128800 -16.8637 -4.46238 -25.7844 0 0 -43.6456 PRESSURE: 3128800 -11501 125.666 -174.832 125.666 -11796.6 4.19501 -158.997 -13.2029 -12821 GPRESSURE: 3128800 711.905 -112.751 -199.735 55.9239 272.475 152.696 -201.486 116.568 -872.08 PRESSAVG: 3128800 764.306 -17.9893 2.6599 -17.9893 291.082 -10.544 13.0529 -25.0356 -1120.74 GPRESSAVG: 3128800 754.694 -21.1707 -10.5847 -13.2469 297.024 -15.2429 14.7395 -28.8714 -1123.15 ENERGY: 3128800 6322.1948 12145.5376 5021.7233 236.3870 -113571.3834 1361.7358 1.9959 0.0000 35368.4394 -53113.3696 309.8763 -88481.8090 -52929.4077 308.3163 -12039.5416 37.4333 456317.2465 -21.7855 -23.8098 SMD 3128900 -16.7715 -4.67604 -25.6827 0 0 -79.323 PRESSURE: 3128900 -11829.4 242.18 -348.57 242.18 -11906.9 104.398 -341.006 78.32 -13338.8 GPRESSURE: 3128900 494.87 13.3911 -188.724 22.2169 204.883 96.8584 -192.926 30.1399 -1485.03 PRESSAVG: 3128900 783.269 57.4771 -39.8592 57.4771 312.226 -17.3242 -28.1742 -37.7938 -974.797 GPRESSAVG: 3128900 791.728 61.6327 -24.2238 53.3154 308.29 -15.7292 -31.2249 -35.6818 -976.908 ENERGY: 3128900 6422.4079 12220.4962 5060.4525 236.8262 -113662.8647 1335.3171 2.2102 0.0000 35234.2233 -53150.9314 308.7004 -88385.1547 -52962.5243 309.4857 -12358.3470 -261.7585 455974.6833 40.2329 41.0368 SMD 3129000 -16.5974 -4.37219 -25.7064 0 0 -71.4358 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3129000 -11088.7 194.129 -270.726 194.129 -11774.3 263.993 -264.122 264.032 -12753.6 GPRESSURE: 3129000 988.516 94.7598 -58.8661 149.231 566.651 200.809 -1.57995 224.909 -657.058 PRESSAVG: 3129000 625.764 254.522 -1.64202 254.522 343.672 101.13 6.0911 89.6007 -1103.92 GPRESSAVG: 3129000 628.487 253.864 -3.5796 256.007 340.897 93.8564 11.5482 81.8162 -1100.43 TIMING: 3129000 CPU: 42899.7, 0.0230596/step Wall: 42899.7, 0.0230596/step, 26.4544 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3129000 6425.4478 12230.7081 5029.8364 263.9584 -113576.7021 1555.0058 1.5384 0.0000 34980.9567 -53089.2506 306.4814 -88070.2073 -52913.1923 308.9009 -11872.2190 299.3697 455957.6734 -44.8286 -43.6817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3129000 WRITING COORDINATES TO DCD FILE AT STEP 3129000 WRITING COORDINATES TO RESTART FILE AT STEP 3129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3129000 FINISHED WRITING RESTART VELOCITIES SMD 3129100 -16.8989 -4.36854 -26.2036 0 -0 100.968 PRESSURE: 3129100 -11219.3 289.481 -282.185 289.481 -12493.3 284.62 -281.485 295.893 -13205.4 GPRESSURE: 3129100 1084.34 222.505 -98.566 212.301 301.005 259.081 -65.4458 361.328 -967.99 PRESSAVG: 3129100 821 104.995 -29.544 104.995 229.663 171.851 -25.0316 177.513 -1085.08 GPRESSAVG: 3129100 810.71 110.897 -36.0244 112.979 239.995 175.55 -27.9967 187.886 -1082.13 ENERGY: 3129100 6444.4562 12296.4696 5028.7865 254.3970 -113944.7864 1520.5981 1.0576 0.0000 35319.9627 -53079.0586 309.4515 -88399.0214 -52887.1792 309.6520 -12305.9993 139.1179 455496.3535 -11.4726 -10.4736 SMD 3129200 -16.8189 -4.16796 -26.0197 0 -0 36.7294 PRESSURE: 3129200 -11972.4 214.531 -368.815 214.531 -12164.7 279.685 -371.447 289.58 -13806.7 GPRESSURE: 3129200 736.924 80.6583 -73.344 34.2292 302.734 31.8592 19.2175 -44.788 -1482.21 PRESSAVG: 3129200 738.243 112.361 -52.057 112.361 339.447 98.9533 -55.577 109.528 -1055.49 GPRESSAVG: 3129200 745.716 104.736 -51.5225 104.146 325.206 97.2834 -45.1658 104.8 -1060.19 ENERGY: 3129200 6398.9842 12249.0075 4998.6048 251.7302 -113695.5607 1372.6194 0.9005 0.0000 35346.5499 -53077.1642 309.6845 -88423.7141 -52898.7837 309.5381 -12647.9448 -147.5185 455445.3126 7.3998 3.5761 SMD 3129300 -16.8938 -4.19078 -26.1205 0 -0 71.4004 PRESSURE: 3129300 -11431.9 283.456 -301.429 283.456 -12171.8 4.66677 -304.241 10.2347 -13064 GPRESSURE: 3129300 1002.92 160.946 -117.955 205.356 285.119 -56.4836 -119.804 -165.543 -854.554 PRESSAVG: 3129300 848.142 130.936 11.8967 130.936 316.803 139.684 9.806 149.264 -1075.79 GPRESSAVG: 3129300 841.364 134.622 8.13123 136.799 323.36 133.651 8.58058 161.291 -1078.4 ENERGY: 3129300 6448.1238 12273.3284 4998.1411 248.7212 -113348.8691 1140.8649 0.9146 0.0000 35082.7088 -53156.0664 307.3729 -88238.7751 -52970.5499 308.9495 -12222.5571 144.4961 455128.5155 29.7193 28.7761 SMD 3129400 -17.1877 -4.28728 -25.7776 0 0 -48.0695 PRESSURE: 3129400 -11492.8 90.9733 -177.922 90.9733 -11917.3 264.895 -182.998 262.364 -13418.9 GPRESSURE: 3129400 712.846 108.671 2.10218 -2.78414 334.432 220.054 70.123 208.965 -1354.38 PRESSAVG: 3129400 737.415 127.192 21.0314 127.192 230.347 -16.7796 20.5488 -18.4932 -1025.9 GPRESSAVG: 3129400 723.171 130.449 29.6154 115.918 229.109 -6.34869 14.9875 -31.3666 -1022.59 ENERGY: 3129400 6380.5071 12237.1921 4989.4434 231.7593 -113313.8159 1071.3170 1.6857 0.0000 35227.9017 -53174.0096 308.6450 -88401.9114 -52988.4193 308.4704 -12276.3654 -102.3661 455528.7369 -19.3802 -23.4360 SMD 3129500 -17.21 -4.47905 -25.6301 0 0 -99.6759 PRESSURE: 3129500 -10470.8 113.444 120.135 113.444 -11563.1 131.013 115.678 130.899 -12678.2 GPRESSURE: 3129500 1226.48 81.0367 247.332 111.415 373.236 268.526 173.304 28.8675 -853.57 PRESSAVG: 3129500 777.739 51.2944 -73.0472 51.2944 296.732 193.992 -68.8466 182.906 -1079.41 GPRESSAVG: 3129500 786.916 50.7176 -74.6258 57.6986 292.832 194.946 -76.2739 186.222 -1079.39 ENERGY: 3129500 6310.8298 12278.5803 4986.4739 267.1774 -113231.6227 1082.0079 4.0095 0.0000 35207.6581 -53094.8859 308.4676 -88302.5440 -52903.4407 308.8228 -11570.7134 248.7140 455114.2484 -1.6452 0.1194 SMD 3129600 -15.8589 -4.76927 -25.1677 0 0 -260.663 PRESSURE: 3129600 -10509.2 172.659 344.887 172.659 -11550.8 -12.8934 344.567 -3.10463 -12620.6 GPRESSURE: 3129600 1267.27 143.322 391.904 118.822 330.22 -23.2644 293.079 -225.429 -809.858 PRESSAVG: 3129600 807.687 164.646 -26.7421 164.646 252.56 118.852 -27.9491 124.547 -1100.38 GPRESSAVG: 3129600 809.699 160.949 -30.5992 167.554 256.584 123.589 -32.4398 124.738 -1097.21 ENERGY: 3129600 6532.1888 12134.0673 4982.8292 220.5649 -113605.1205 1255.7687 3.5948 0.0000 35328.0702 -53148.0366 309.5226 -88476.1069 -52964.2821 309.1626 -11560.1875 262.5451 454745.1569 -13.3777 -10.3103 SMD 3129700 -15.6105 -4.60808 -25.1691 0 0 -260.512 PRESSURE: 3129700 -11257.9 245.806 263.603 245.806 -12232.5 413.283 271.389 421.108 -13800.3 GPRESSURE: 3129700 668.602 101.816 -23.3251 98.6032 243.749 328.121 287.272 301.332 -1424.53 PRESSAVG: 3129700 838.595 153.824 89.1932 153.824 254.42 178.293 93.4518 188.021 -1178.33 GPRESSAVG: 3129700 844.107 159.074 83.7999 148.444 258.707 167.25 102.719 194.366 -1177.18 ENERGY: 3129700 6465.8762 12298.1167 5017.0119 250.0727 -113554.4481 1151.6700 2.3360 0.0000 35158.6780 -53210.6868 308.0385 -88369.3648 -53032.2712 309.5517 -12430.2256 -170.7255 455947.2993 -28.4399 -24.7875 SMD 3129800 -16.0281 -4.42831 -25.1243 0 0 -276.437 PRESSURE: 3129800 -11092.4 296.183 407.58 296.183 -12818.7 123.631 418.633 148.824 -13620.7 GPRESSURE: 3129800 945.998 152.886 235.389 246.891 -107.358 91.4321 313.867 385.46 -1245.51 PRESSAVG: 3129800 897.915 89.5855 91.7553 89.5855 343.487 204.148 101.258 223.225 -1177.97 GPRESSAVG: 3129800 893.997 84.2377 92.7453 105.602 349.235 206.576 97.9007 212.584 -1173.09 ENERGY: 3129800 6490.3177 12156.4783 5030.0123 245.5106 -113615.6814 1300.9259 2.7332 0.0000 35176.5924 -53213.1110 308.1954 -88389.7034 -53031.3392 309.1852 -12510.5573 -135.6234 455534.1459 21.1429 23.3790 SMD 3129900 -16.3711 -4.37504 -25.6392 0 0 -97.909 PRESSURE: 3129900 -11361.4 173.045 92.1354 173.045 -12735.8 151.646 95.637 176.938 -13358.6 GPRESSURE: 3129900 815.941 60.1032 5.79807 14.4191 -202.368 5.93967 85.7063 106.252 -920.686 PRESSAVG: 3129900 829.484 170.821 75.9585 170.821 276.473 217.888 83.017 243.113 -1061.99 GPRESSAVG: 3129900 830.138 180.678 79.6147 161.05 270.36 216.295 84.9448 253.373 -1072.02 ENERGY: 3129900 6447.3638 12263.6864 5039.6899 260.6105 -113751.6752 1432.3667 1.7401 0.0000 35182.6394 -53123.5784 308.2484 -88306.2177 -52937.0691 309.8364 -12485.2643 -102.3711 454892.4626 14.6558 9.4918 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3130000 -16.4579 -4.59386 -25.5418 0 0 -132.097 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3130000 -11505.7 485.798 -161.814 485.798 -12438.1 100.003 -157.076 121.888 -13660.1 GPRESSURE: 3130000 520.607 509.582 44.3349 284.287 39.4822 80.4638 102.459 123.917 -1554.89 PRESSAVG: 3130000 776.984 154.482 49.0153 154.482 273.471 137.034 51.6225 161.531 -1009.87 GPRESSAVG: 3130000 771.299 149.521 46.4248 155.821 268.009 141.291 60.3091 156.485 -1005.86 TIMING: 3130000 CPU: 42922.6, 0.0229795/step Wall: 42922.6, 0.0229795/step, 26.3562 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130000 6321.8670 12058.3012 4994.6473 251.9155 -113656.9732 1258.5130 1.5929 0.0000 35563.4761 -53206.6602 311.5851 -88770.1364 -53010.6798 309.7387 -12534.6548 -331.6003 456175.6233 13.5282 11.1505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3130000 WRITING COORDINATES TO DCD FILE AT STEP 3130000 WRITING COORDINATES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART VELOCITIES SMD 3130100 -16.5877 -4.74793 -25.537 0 0 -134.079 PRESSURE: 3130100 -11233.2 479.107 187.916 479.107 -12245.5 121.879 186.649 137.676 -12648.2 GPRESSURE: 3130100 556.544 560.183 -9.42851 472.212 131.953 238.065 132.446 199.08 -1088.44 PRESSAVG: 3130100 768.33 189.156 105.314 189.156 262.986 192.097 107.66 211.185 -982.771 GPRESSAVG: 3130100 778.53 186.053 104.07 192.123 261.323 185.452 100.608 222.624 -992.581 ENERGY: 3130100 6405.6098 12250.9818 5080.7258 258.8876 -113594.1211 1229.4258 2.1220 0.0000 35195.3666 -53171.0017 308.3599 -88366.3683 -52986.3301 308.7143 -12042.3060 -133.3154 455722.4565 16.1819 15.7574 SMD 3130200 -16.7207 -4.66309 -25.4319 0 0 -170.937 PRESSURE: 3130200 -11290.7 -161.814 -280.292 -161.814 -11872.7 319.905 -286.714 337.486 -13321.3 GPRESSURE: 3130200 794.072 -162.984 -317.993 58.2906 431.253 425.681 -186.848 251.568 -1033.99 PRESSAVG: 3130200 688.883 161.767 90.9137 161.767 220.567 112.618 88.0887 127.57 -969.902 GPRESSAVG: 3130200 688.693 162.786 92.9359 158.983 224.793 116.527 92.8218 116.376 -967.861 ENERGY: 3130200 6372.9393 12153.6970 4982.5299 247.2576 -113596.8714 1178.9046 2.3565 0.0000 35570.2515 -53088.9351 311.6444 -88659.1866 -52898.9821 309.8131 -12161.5743 63.7789 455439.6893 -20.1507 -18.1252 SMD 3130300 -16.6663 -4.55918 -25.7538 0 0 -59.4844 PRESSURE: 3130300 -11484.6 492.772 -108.933 492.772 -11847.7 110.587 -112.921 132.344 -13019.6 GPRESSURE: 3130300 726.071 193.395 -46.9093 398.338 274.577 196.92 -138.548 35.614 -1032.71 PRESSAVG: 3130300 869.973 123.45 3.82086 123.45 383.287 225.868 -4.75233 244.578 -1249.78 GPRESSAVG: 3130300 875.397 118.073 6.00536 111.496 384.954 217.377 -3.84776 245.411 -1246.02 ENERGY: 3130300 6540.5902 12296.4994 5026.9887 247.9123 -113561.4272 1273.6578 1.8580 0.0000 35063.0941 -53110.8267 307.2010 -88173.9208 -52925.3715 309.0920 -12117.2871 -10.6875 455290.8664 1.1590 4.7761 SMD 3130400 -16.4003 -4.75236 -25.6356 0 0 -100.873 PRESSURE: 3130400 -11440.8 310.911 -27.1457 310.911 -11655 283.153 -22.6332 303.807 -12554 GPRESSURE: 3130400 1089.17 208.905 -4.61256 249.916 722.594 105.93 -26.6893 184.339 -604.368 PRESSAVG: 3130400 827.914 99.8334 75.3233 99.8334 367.084 102.864 76.7531 125.94 -1116.33 GPRESSAVG: 3130400 831.697 113.251 76.5546 100.595 368.058 101.227 70.679 126.345 -1114.44 ENERGY: 3130400 6362.8708 12160.8992 4986.0360 237.7861 -113525.7091 1241.7607 1.9425 0.0000 35446.7025 -53087.7114 310.5620 -88534.4138 -52903.4888 309.1126 -11883.2802 402.4649 455149.9622 26.2217 28.4390 SMD 3130500 -16.2294 -4.724 -25.5165 0 0 -142.597 PRESSURE: 3130500 -11804.1 94.1178 -68.4287 94.1178 -12060.4 629.879 -62.7492 654.945 -13750.7 GPRESSURE: 3130500 411.006 18.7371 4.81121 159.104 508.284 333.028 -173.429 476.64 -1372.19 PRESSAVG: 3130500 867.86 95.6872 3.79957 95.6872 275.292 167.892 8.00061 191.549 -1144.84 GPRESSAVG: 3130500 860.36 90.2458 4.12409 101.271 271.38 166.921 9.74171 192.187 -1150.52 ENERGY: 3130500 6447.7101 12313.7483 5040.8310 225.4809 -113498.5402 1158.3073 2.2884 0.0000 35278.9306 -53031.2436 309.0920 -88310.1742 -52840.1064 309.5069 -12538.4081 -150.9680 455712.3755 -0.5612 -6.2610 SMD 3130600 -16.1291 -4.75192 -25.2168 0 0 -247.06 PRESSURE: 3130600 -11310.5 154.314 -141.033 154.314 -12179.3 322.384 -137.43 350.422 -13999.8 GPRESSURE: 3130600 874.663 111.963 -34.8929 128.002 261.841 123.792 -143.241 205.731 -1635.99 PRESSAVG: 3130600 746.435 118.678 47.7249 118.678 379.558 29.4169 52.5482 52.8401 -1092.45 GPRESSAVG: 3130600 738.417 119.971 46.158 126.366 381.916 40.3558 44.5033 49.9176 -1081.91 ENERGY: 3130600 6368.1456 12301.0903 5047.7234 245.8444 -113481.2616 1218.7791 2.0400 0.0000 35313.1451 -52984.4938 309.3918 -88297.6388 -52791.9535 309.0253 -12496.5583 -166.4971 455461.2067 11.1798 12.8091 SMD 3130700 -16.2338 -4.48792 -25.3357 0 0 -206.118 PRESSURE: 3130700 -11459.4 360.076 -172.291 360.076 -11878.9 416.525 -164.799 440.371 -13048.8 GPRESSURE: 3130700 666.009 232.742 -158.668 81.5574 336.731 170.24 -145.636 323.609 -1260.7 PRESSAVG: 3130700 767.309 100.419 -0.12561 100.419 409.92 195.481 5.0096 225.998 -1170.13 GPRESSAVG: 3130700 773.677 98.2929 -5.18789 92.0082 404.941 190.394 18.9866 234.85 -1170.41 ENERGY: 3130700 6417.1333 12419.0871 5021.4825 242.7434 -113526.8475 1272.9894 2.3459 0.0000 35125.5265 -53025.5393 307.7480 -88151.0658 -52841.5070 309.4553 -12129.0294 -85.9870 454578.2142 2.3679 2.7348 SMD 3130800 -16.425 -4.33394 -25.5989 0 0 -115.006 PRESSURE: 3130800 -11529.3 465.14 394.31 465.14 -11662.3 321.523 401.59 340.12 -13497.9 GPRESSURE: 3130800 925.295 241.215 205.826 365.973 554.856 116.986 7.51428 164.377 -1317.52 PRESSAVG: 3130800 877.534 99.6242 20.3846 99.6242 367.036 136.588 29.1944 156.501 -1178.27 GPRESSAVG: 3130800 881.261 86.6982 26.6509 97.2125 359.595 135.714 25.7885 151.298 -1185.89 ENERGY: 3130800 6399.4390 12252.5642 5029.2786 249.5926 -113677.7267 1351.1149 2.5519 0.0000 35310.1669 -53083.0185 309.3657 -88393.1854 -52898.8946 308.8450 -12229.8353 54.2098 455258.8131 22.0985 18.3230 SMD 3130900 -16.349 -4.43774 -26.094 0 -0 56.6248 PRESSURE: 3130900 -11553.2 -85.9722 374.946 -85.9722 -11414.5 443.795 377.975 448.694 -12770.4 GPRESSURE: 3130900 927.636 -45.56 217.092 -101.467 915.034 51.5991 164.021 395.92 -817.288 PRESSAVG: 3130900 765.781 27.5029 141.788 27.5029 208.777 178.165 145.261 189.336 -973.163 GPRESSAVG: 3130900 760.193 38.7952 136.287 34.1884 218.32 192.038 138.956 184.795 -967.246 ENERGY: 3130900 6535.4370 12173.5212 5017.8805 233.3760 -113534.1649 1265.7487 0.9785 0.0000 35204.1126 -53103.1103 308.4365 -88307.2229 -52913.7412 309.1143 -11912.6957 341.7940 455057.3341 0.4650 3.7560 SMD 3131000 -16.3806 -4.45441 -25.6853 0 0 -85.7103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3131000 -11776.9 85.8481 -15.8983 85.8481 -12198.2 104.511 -15.4181 103.65 -12774.9 GPRESSURE: 3131000 509.83 172.271 137.429 288.76 -24.3372 -46.9138 -109.55 -65.9031 -808.195 PRESSAVG: 3131000 782.077 66.0929 63.5617 66.0929 292.4 162.815 65.487 162.302 -1091.81 GPRESSAVG: 3131000 772.538 60.7933 67.0966 70.4161 288.06 155.968 74.5007 166.356 -1097.44 TIMING: 3131000 CPU: 42945.6, 0.0230036/step Wall: 42945.6, 0.0230036/step, 26.3775 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3131000 6404.6905 12215.0398 5033.4189 255.1435 -113422.6086 1232.7462 1.0458 0.0000 35162.6905 -53117.8334 308.0736 -88280.5239 -52937.9524 308.8591 -12250.0003 -107.5673 455268.7117 -5.7781 -12.2803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3131000 WRITING COORDINATES TO DCD FILE AT STEP 3131000 WRITING COORDINATES TO RESTART FILE AT STEP 3131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3131000 FINISHED WRITING RESTART VELOCITIES SMD 3131100 -17.1587 -4.7774 -25.5273 0 0 -140.924 PRESSURE: 3131100 -11369 196.725 58.9362 196.725 -11919.3 136.411 60.5629 147.279 -13298.5 GPRESSURE: 3131100 996.143 39.5025 91.2512 313.427 288.266 37.2159 -142.252 -42.4534 -860.161 PRESSAVG: 3131100 770.203 2.85871 7.90385 2.85871 317.728 126.913 10.8108 129.839 -1087.33 GPRESSAVG: 3131100 786.551 8.02185 2.7283 6.72908 321.401 120.466 9.62974 126.504 -1081.94 ENERGY: 3131100 6452.0625 12326.4586 5021.0469 243.2427 -113322.5172 998.6742 1.9316 0.0000 35257.3451 -53021.7554 308.9029 -88279.1006 -52836.0045 309.3149 -12195.5611 141.4158 455260.9589 0.2003 8.6717 SMD 3131200 -17.06 -4.74796 -25.2481 0 0 -238.266 PRESSURE: 3131200 -11678.8 16.5936 -40.0049 16.5936 -11999.7 419.533 -36.4073 426.659 -13501.8 GPRESSURE: 3131200 554.202 -78.6668 -100.447 -62.3237 -42.671 303.871 -4.52972 312.976 -1118.27 PRESSAVG: 3131200 827.417 129.659 116.847 129.659 300.223 95.1961 121.285 105.608 -1131.2 GPRESSAVG: 3131200 814.875 137.452 120.026 108.438 300.301 94.1299 112.853 111.927 -1135.07 ENERGY: 3131200 6447.5433 12247.7509 4987.3585 248.0222 -113365.3793 1066.1760 1.8420 0.0000 35240.7154 -53125.9709 308.7572 -88366.6863 -52943.8768 309.4527 -12393.4264 -202.2467 455339.6368 -1.1877 -6.6302 LDB: ============= START OF LOAD BALANCING ============== 42957.9 LDB: ============== END OF LOAD BALANCING =============== 42957.9 SMD 3131300 -16.7452 -4.85492 -25.5788 0 0 -123.749 PRESSURE: 3131300 -11570.4 501.578 205.656 501.578 -11169.7 572.752 214.067 583.053 -12782.9 GPRESSURE: 3131300 783.69 513.33 187.952 313.179 716.009 445.828 77.1009 519.185 -675.214 PRESSAVG: 3131300 763.879 23.0418 31.5381 23.0418 237.504 185.527 38.8749 197.525 -1005.95 GPRESSAVG: 3131300 764.685 9.20637 37.4454 41.7224 231.017 189.778 43.2315 200.934 -1003.52 ENERGY: 3131300 6316.9145 12148.6840 4993.1391 264.6151 -113335.7821 1147.1680 2.9361 0.0000 35379.7256 -53082.5997 309.9752 -88462.3253 -52886.9019 308.7082 -11840.9907 274.8282 455129.2730 -1.5215 -2.6068 LDB: ============= START OF LOAD BALANCING ============== 42960.2 LDB: TIME 42960.2 LOAD: AVG 1.49673 MAX 1.53204 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21582 LDB: TIME 42960.2 LOAD: AVG 1.49673 MAX 1.53204 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21582 LDB: ============== END OF LOAD BALANCING =============== 42960.2 SMD 3131400 -16.5688 -5.09216 -25.999 0 -0 21.8975 PRESSURE: 3131400 -11815 -129.31 181.054 -129.31 -12167.9 490.366 195.581 509.695 -13000.4 GPRESSURE: 3131400 97.8616 -18.6397 61.8319 -13.9351 -86.9648 325.515 47.6569 257.8 -1260.83 PRESSAVG: 3131400 705.666 23.4966 23.4931 23.4966 279.66 226.817 34.6505 240.759 -985.645 GPRESSAVG: 3131400 708.473 22.5605 19.4436 14.4108 290.904 228.624 28.0934 237.932 -992.122 ENERGY: 3131400 6388.1362 12212.9433 5033.7313 256.4416 -113321.9531 1022.1867 2.8988 0.0000 35318.4846 -53087.1306 309.4386 -88405.6152 -52896.1487 308.9064 -12327.7470 -416.6458 455602.5282 -0.1063 2.4182 SMD 3131500 -16.1146 -4.85674 -25.4871 0 0 -156.286 PRESSURE: 3131500 -11507 -202.894 279.868 -202.894 -11904.1 140.11 297.173 147.613 -12726.4 GPRESSURE: 3131500 335.877 -157.197 238.685 -182.823 251.61 -42.717 289.763 101.144 -737.507 PRESSAVG: 3131500 709.715 13.7741 58.3731 13.7741 304.827 230.92 74.101 244.698 -934.751 GPRESSAVG: 3131500 713.108 26.285 54.9945 22.0583 305.507 223.123 78.2975 244.462 -929.767 ENERGY: 3131500 6370.4456 12103.8304 5032.3948 252.1250 -113672.6129 1348.9320 2.0194 0.0000 35374.5418 -53188.3239 309.9297 -88562.8657 -53003.4112 309.1591 -12045.8612 -50.0069 455272.6929 26.5971 29.6158 SMD 3131600 -15.99 -5.15436 -25.7761 0 0 -56.2283 PRESSURE: 3131600 -11210.5 83.6539 458.079 83.6539 -11650.1 338.979 470.889 353.087 -12888.6 GPRESSURE: 3131600 1015.58 -93.3489 325.216 -123.636 707.933 64.7152 267.026 276.4 -525.802 PRESSAVG: 3131600 703.674 -41.3511 84.0384 -41.3511 161.056 123.678 101.679 134.942 -977.035 GPRESSAVG: 3131600 699.531 -40.7123 80.0123 -52.6207 165.997 127.956 101.123 135.35 -971.67 ENERGY: 3131600 6442.9043 12171.6361 5020.9563 252.4751 -113452.6149 1218.0344 1.5065 0.0000 35146.1294 -53198.9728 307.9285 -88345.1022 -53014.6633 308.9958 -11916.3888 399.2384 455793.5826 -37.4347 -35.3811 SMD 3131700 -16.1605 -5.17798 -25.8919 0 0 -16.3498 PRESSURE: 3131700 -11976.7 200.212 510.98 200.212 -12375.8 33.1094 520.174 41.4948 -13382.9 GPRESSURE: 3131700 477.351 -43.3404 358.302 -91.1505 192.552 14.7695 367.034 121.764 -1034.34 PRESSAVG: 3131700 666.452 14.9624 47.5423 14.9624 400.716 247.065 57.8556 255.434 -949.054 GPRESSAVG: 3131700 679.547 4.50579 53.5473 33.9385 399.381 247.788 61.6867 255.267 -959.958 ENERGY: 3131700 6422.9105 12305.7848 5001.9708 264.2496 -113925.7960 1491.6301 0.9496 0.0000 35181.7466 -53256.5540 308.2406 -88438.3006 -53071.5242 309.2854 -12578.4387 -121.4806 455878.2212 39.3716 39.6569 SMD 3131800 -15.6679 -5.0422 -25.6582 0 0 -97.8904 PRESSURE: 3131800 -11540.8 191.863 15.9588 191.863 -12156.4 447.391 27.6267 446.915 -12523 GPRESSURE: 3131800 843.717 20.2085 113.777 163.616 259.206 411.726 -63.9586 101.766 -319.253 PRESSAVG: 3131800 739.475 88.2125 36.6391 88.2125 277.615 246.1 45.7628 246.198 -1021.15 GPRESSAVG: 3131800 740.714 90.2968 39.9402 71.2514 263.912 242.159 31.3333 249.921 -1021.04 ENERGY: 3131800 6452.0084 12310.2026 4983.5617 244.1864 -113872.4939 1459.7333 0.7883 0.0000 35095.4707 -53326.5425 307.4847 -88422.0132 -53145.6518 308.5618 -12073.4142 261.2233 455470.4534 -1.3542 -5.4706 SMD 3131900 -15.7702 -5.26888 -25.5377 0 0 -140.088 PRESSURE: 3131900 -11837.6 104.86 -286.429 104.86 -12230.9 177.048 -275.741 171.685 -13307.6 GPRESSURE: 3131900 634.855 283.424 -253.318 131.545 429.855 209.439 -260.001 70.8851 -1098.98 PRESSAVG: 3131900 676.847 16.3361 -43.615 16.3361 346.934 134.003 -31.4463 132.558 -1067.79 GPRESSAVG: 3131900 668.783 22.6409 -41.7109 12.7385 352.378 137.35 -27.5673 116.544 -1068.16 ENERGY: 3131900 6438.4474 12252.6064 4972.4679 273.7558 -113668.3320 1197.4549 1.0806 0.0000 35181.7910 -53350.7279 308.2410 -88532.5189 -53164.1036 308.6113 -12458.6815 -11.4220 455693.8773 -14.6702 -15.6652 SMD 3132000 -16.0686 -5.22974 -25.7231 0 0 -76.058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3132000 -11484.9 377.05 -148.689 377.05 -11758.9 355.282 -138.114 367.068 -13037.8 GPRESSURE: 3132000 762.197 319.583 -51.6736 282.066 581.645 290.386 -20.1694 180.869 -1088.17 PRESSAVG: 3132000 699.656 25.5072 -59.3372 25.5072 350.292 138.949 -47.3353 140.863 -1151.13 GPRESSAVG: 3132000 695.963 21.9406 -69.905 32.2815 352.483 140.213 -37.7914 142.623 -1147.94 TIMING: 3132000 CPU: 42968.7, 0.023057/step Wall: 42968.7, 0.023057/step, 26.4323 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3132000 6393.3723 12258.9987 4964.5948 268.5697 -113944.7424 1441.0734 0.9924 0.0000 35148.1105 -53469.0305 307.9459 -88617.1410 -53280.3299 307.9767 -12093.8504 85.2254 456055.4487 -33.7270 -33.1660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3132000 WRITING COORDINATES TO DCD FILE AT STEP 3132000 WRITING COORDINATES TO RESTART FILE AT STEP 3132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3132000 FINISHED WRITING RESTART VELOCITIES SMD 3132100 -16.2058 -5.20551 -25.9921 0 -0 17.0716 PRESSURE: 3132100 -11341.2 -322.71 -94.1016 -322.71 -12075 231.557 -89.7485 251.193 -12885.1 GPRESSURE: 3132100 659.993 -110.004 -56.9011 -87.2274 340.074 -12.5754 -6.1822 -68.1413 -919.521 PRESSAVG: 3132100 736.804 -9.00934 106.496 -9.00934 510.761 181.616 113.349 194.78 -1131.71 GPRESSAVG: 3132100 735.063 -12.5435 112.236 -21.4809 505.422 177.02 111.837 188.138 -1125.4 ENERGY: 3132100 6380.5687 12302.5132 4950.7715 259.5286 -113548.0261 1212.4876 1.2216 0.0000 34968.9612 -53471.9736 306.3763 -88440.9348 -53284.4802 308.3125 -12100.4682 26.8486 455459.1050 38.6173 38.3602 SMD 3132200 -16.0892 -5.04348 -25.851 0 0 -32.3221 PRESSURE: 3132200 -11316.7 -350.911 123.247 -350.911 -11686 179.892 127.592 199.216 -13822.3 GPRESSURE: 3132200 848.686 -44.3116 -32.8786 -215.614 676.712 28.8281 100.173 53.3933 -1202.24 PRESSAVG: 3132200 677.764 -48.4752 74.2243 -48.4752 417.423 183.773 78.5737 201.777 -1201.22 GPRESSAVG: 3132200 685.34 -46.4314 71.717 -42.2019 420.484 183.798 80.845 208 -1200.37 ENERGY: 3132200 6320.1151 12230.6006 4942.6469 250.3128 -113974.5872 1293.5963 1.6026 0.0000 35367.4340 -53568.2788 309.8675 -88935.7128 -53379.8215 307.8074 -12275.0009 107.7175 453837.8397 -35.3429 -31.5165 SMD 3132300 -15.8376 -4.90614 -25.6725 0 0 -94.6808 PRESSURE: 3132300 -11881.2 -311.741 205.388 -311.741 -11556.7 235.445 215.079 240.378 -13273.8 GPRESSURE: 3132300 377.064 -275.165 190.445 -353.233 549.561 161.149 306.4 190.68 -850.238 PRESSAVG: 3132300 826.761 -43.0087 10.8783 -43.0087 320.931 226.812 19.6152 241.347 -1055.92 GPRESSAVG: 3132300 815.861 -40.5793 11.1431 -43.401 329.541 224.264 15.8895 243.169 -1065.41 ENERGY: 3132300 6314.0105 12221.8928 5017.7491 249.5628 -113622.4091 1249.3970 0.6632 0.0000 34980.9013 -53588.2324 306.4809 -88569.1337 -53404.7678 307.9158 -12237.2291 25.4624 454984.1064 30.5910 26.6653 SMD 3132400 -15.9761 -4.93957 -26.0193 0 -0 25.4533 PRESSURE: 3132400 -12050.8 -79.344 93.751 -79.344 -12263.1 238.107 105.421 255.299 -13696.1 GPRESSURE: 3132400 278.76 67.5851 -27.5264 -102.179 -62.669 24.495 221.457 301.425 -1217.05 PRESSAVG: 3132400 697.506 70.0768 -10.943 70.0768 311.454 167.384 -0.759974 178.326 -945.746 GPRESSAVG: 3132400 702.116 73.292 -5.57978 79.4836 293.169 175.162 4.94001 186.771 -943.5 ENERGY: 3132400 6449.0456 12262.2168 4973.6105 266.6064 -113519.7623 1044.7850 2.2992 0.0000 34887.7025 -53633.4962 305.6644 -88521.1987 -53455.0824 306.6478 -12670.0011 -333.6521 454343.3520 21.0716 17.2619 SMD 3132500 -16.2113 -4.84408 -26.0924 0 -0 50.5168 PRESSURE: 3132500 -11024.6 -394.223 -13.3657 -394.223 -11858.5 217.256 -12.5325 233.273 -13198.1 GPRESSURE: 3132500 1237.43 -154.17 41.2999 -277.229 602.096 4.44974 62.0833 -32.1648 -735.333 PRESSAVG: 3132500 746.358 10.7606 -15.2183 10.7606 330.913 220.392 -8.54982 235.286 -1010.44 GPRESSAVG: 3132500 751.537 14.041 -10.7024 -0.955486 329.116 214.796 -17.5412 226.101 -1006.79 ENERGY: 3132500 6378.2083 12177.8361 4970.7108 251.7095 -113821.3607 1381.5087 1.5644 0.0000 35032.5086 -53627.3143 306.9331 -88659.8229 -53439.6026 307.2953 -12027.0878 368.0643 453602.9575 22.2766 24.6198 SMD 3132600 -16.2524 -4.72577 -25.6034 0 0 -119.699 PRESSURE: 3132600 -10877.9 256.773 64.9936 256.773 -11819.2 666.071 67.0202 689.787 -12732.8 GPRESSURE: 3132600 1324.52 93.707 -141 178.019 640.1 474.083 57.0581 575.416 -542.472 PRESSAVG: 3132600 790.34 36.5201 -55.5403 36.5201 339.459 197.076 -52.9341 219.271 -1192.87 GPRESSAVG: 3132600 788.225 27.9608 -69.5249 39.8815 351.316 191.684 -47.5607 222.801 -1192.12 ENERGY: 3132600 6401.6832 12208.7064 4977.6420 259.3539 -113723.0563 1452.6247 2.5083 0.0000 34768.7688 -53651.7690 304.6223 -88420.5379 -53468.0198 306.4733 -11809.9550 474.0503 454192.9161 -21.0223 -17.5274 SMD 3132700 -16.1973 -4.70489 -25.9411 0 0 -2.75544 PRESSURE: 3132700 -11396.9 165.781 -203.587 165.781 -12141.1 160.095 -198.13 178.574 -13409.4 GPRESSURE: 3132700 697.48 137.671 -25.2617 -27.4749 157.326 74.5747 40.2821 157.113 -1254.14 PRESSAVG: 3132700 712.649 31.0857 47.9555 31.0857 373.667 153.313 50.8537 169.499 -1061.89 GPRESSAVG: 3132700 711.829 30.3853 54.6312 28.0862 374.788 167.697 50.7556 164.288 -1063.89 ENERGY: 3132700 6380.5848 12121.5958 5007.8887 234.5707 -113788.4206 1286.0382 1.5009 0.0000 35109.5930 -53646.6485 307.6084 -88756.2415 -53457.0356 307.5504 -12315.8321 -133.1099 455505.8062 8.1409 7.5768 SMD 3132800 -16.1447 -4.74227 -25.872 0 0 -27.1072 PRESSURE: 3132800 -11363.7 -81.9798 -114.606 -81.9798 -12314.3 156.352 -109.081 169.295 -13749.7 GPRESSURE: 3132800 692.425 -203.592 -15.105 52.9664 68.469 -141.99 100.636 109.788 -1509.64 PRESSAVG: 3132800 828.233 30.7101 -56.5089 30.7101 216.714 69.2966 -51.8423 87.2476 -1110.05 GPRESSAVG: 3132800 837.162 44.596 -59.0012 28.6527 216.489 74.7575 -44.6044 89.7498 -1113.76 ENERGY: 3132800 6379.9697 12180.1183 5074.1014 238.1958 -113797.1059 1269.1476 1.2740 0.0000 35032.3987 -53621.9005 306.9321 -88654.2992 -53436.6352 307.6448 -12475.8926 -249.5836 454700.6753 -21.7024 -20.0379 SMD 3132900 -16.2041 -4.74159 -26.1366 0 -0 64.4739 PRESSURE: 3132900 -12082.4 -230.149 -37.3364 -230.149 -12594.1 411.915 -35.7098 426.683 -13728.4 GPRESSURE: 3132900 420.457 -89.1317 106.498 -50.3154 -26.5668 111.545 131.858 263.084 -1429.17 PRESSAVG: 3132900 803.825 -13.2915 -24.7306 -13.2915 222.563 94.5724 -22.5154 107.093 -1068.14 GPRESSAVG: 3132900 797.95 -19.9692 -24.5379 -15.8325 223.044 92.0286 -20.6198 102.096 -1064.93 ENERGY: 3132900 6423.4995 12151.5729 5015.5437 235.3621 -113554.8288 1064.5810 1.2789 0.0000 35087.6099 -53575.3809 307.4158 -88662.9907 -53387.7308 306.5580 -12801.6683 -345.0922 455524.4698 -13.9174 -14.6465 SMD 3133000 -16.2135 -4.18353 -25.7092 0 0 -84.3317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3133000 -11703 -74.9482 -276.797 -74.9482 -11890.3 134.779 -266.71 155.381 -13731.2 GPRESSURE: 3133000 834.06 159.415 -104.222 222.262 536.019 228.457 -41.4283 204.993 -1206.83 PRESSAVG: 3133000 854.612 -44.9469 -58.4767 -44.9469 277.131 39.8633 -52.351 56.8526 -1082.3 GPRESSAVG: 3133000 847.035 -47.3966 -55.9438 -39.6464 271.401 32.5273 -65.3701 65.1375 -1079.76 TIMING: 3133000 CPU: 42991.7, 0.0230147/step Wall: 42991.7, 0.0230147/step, 26.3774 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3133000 6334.6491 12193.5941 5046.0853 250.3795 -114054.0877 1484.5380 2.0577 0.0000 35089.3126 -53653.4714 307.4307 -88742.7841 -53471.5610 307.0982 -12441.4897 54.4177 454617.0500 16.4826 12.8936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3133000 WRITING COORDINATES TO DCD FILE AT STEP 3133000 WRITING COORDINATES TO RESTART FILE AT STEP 3133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3133000 FINISHED WRITING RESTART VELOCITIES SMD 3133100 -16.3068 -4.44608 -25.9847 0 -0 10.9961 PRESSURE: 3133100 -11801.7 -120.208 180.102 -120.208 -11635.4 104.699 189.66 126.155 -13095.9 GPRESSURE: 3133100 923.265 125.149 41.8663 165.391 467.775 114.339 219.637 259.44 -901.935 PRESSAVG: 3133100 661.337 -44.5041 13.4769 -44.5041 354.178 193.363 24.0065 214.72 -1004.55 GPRESSAVG: 3133100 673.406 -43.4096 10.3894 -35.374 349.643 194.617 19.4249 213.802 -1008.85 ENERGY: 3133100 6348.6588 12222.2138 5045.3134 246.8237 -114036.4388 1411.0131 1.5567 0.0000 35120.7640 -53640.0953 307.7063 -88760.8593 -53449.8887 308.0670 -12177.6635 163.0349 455071.4111 3.6561 4.7332 SMD 3133200 -16.3572 -5.16887 -26.0328 0 -0 27.3771 PRESSURE: 3133200 -11467 -268.659 -19.457 -268.659 -11616.3 12.8284 -12.3955 27.3853 -12803 GPRESSURE: 3133200 976.928 -158.623 -62.9906 -156.843 929.407 24.4706 -90.0826 64.0047 -397.911 PRESSAVG: 3133200 614.944 8.73057 -59.694 8.73057 384.733 123.868 -50.0403 143.212 -1075.41 GPRESSAVG: 3133200 611.435 4.12657 -51.886 1.84104 393.989 127.604 -40.3543 135.964 -1078.49 ENERGY: 3133200 6311.9931 12159.2014 4947.1113 250.6115 -113796.1099 1390.6491 0.9368 0.0000 35070.6303 -53664.9764 307.2671 -88735.6067 -53483.3962 308.0560 -11962.1224 502.8081 453469.1025 -25.2453 -24.3566 SMD 3133300 -16.3818 -5.05342 -25.9957 0 -0 14.1375 PRESSURE: 3133300 -12241.9 445.029 11.1158 445.029 -12614.9 209.355 17.1712 230.866 -14028.3 GPRESSURE: 3133300 67.0457 277.475 -109.704 205.322 -286.012 80.6315 8.44739 165.947 -1636.47 PRESSAVG: 3133300 614.835 15.7722 3.00694 15.7722 226.435 190.146 8.95522 205.195 -815.072 GPRESSAVG: 3133300 611.498 19.6852 -6.18955 10.7354 227.737 184.37 15.2054 219.282 -809.058 ENERGY: 3133300 6402.4568 12394.6561 5025.1286 250.0293 -113777.0355 1060.4487 1.7079 0.0000 35088.0116 -53554.5964 307.4193 -88642.6080 -53368.6797 308.1320 -12961.6823 -618.4787 454381.2244 8.7326 10.0589 SMD 3133400 -16.2191 -4.84876 -25.7683 0 0 -65.2001 PRESSURE: 3133400 -11427.5 545.311 178.2 545.311 -12329.6 508.705 178.022 532.606 -13203.1 GPRESSURE: 3133400 833.936 239.646 154.262 33.5897 181.763 155.595 59.1809 162.369 -968.62 PRESSAVG: 3133400 731.203 99.2633 -102.375 99.2633 416.933 171.328 -99.1173 190.188 -1073.64 GPRESSAVG: 3133400 735.042 99.741 -95.1459 94.6591 411.918 164.211 -103.902 187.013 -1075.09 ENERGY: 3133400 6389.3294 12176.4959 4969.5345 252.7750 -113457.9055 1039.5242 2.7793 0.0000 35075.6678 -53551.7994 307.3112 -88627.4672 -53372.8228 308.4407 -12320.0679 15.6930 453962.6030 24.8327 23.9566 SMD 3133500 -16.2172 -4.78149 -26.0861 0 -0 44.8416 PRESSURE: 3133500 -11437.3 344.529 -61.4101 344.529 -11492.8 830.332 -62.2444 866.259 -12475.3 GPRESSURE: 3133500 1028.21 295.424 -51.3135 149.402 616.606 483.172 -22.5533 371.236 -445.031 PRESSAVG: 3133500 743.147 54.7978 -33.831 54.7978 385.822 153.114 -35.6853 183.512 -1095.11 GPRESSAVG: 3133500 739.474 54.0859 -43.3892 66.5231 387.083 158.757 -33.709 180.494 -1096.49 ENERGY: 3133500 6360.3823 12318.1052 4989.6092 232.9112 -113876.8202 1400.7453 5.5286 0.0000 35054.0578 -53515.4807 307.1219 -88569.5385 -53336.0735 307.7976 -11801.7820 399.9297 453740.2056 11.2863 10.0237 SMD 3133600 -16.4195 -4.82583 -26.1693 0 -0 73.3877 PRESSURE: 3133600 -11677 166.396 -403.003 166.396 -11725.3 134.553 -405.378 159.496 -12425.9 GPRESSURE: 3133600 706.849 80.7028 -240.739 73.2737 858.718 100.71 -330.996 56.2183 -374.691 PRESSAVG: 3133600 697.496 145.75 -91.2129 145.75 352.403 90.9629 -90.5155 122.838 -1119.86 GPRESSAVG: 3133600 692.995 136.256 -89.1566 150.634 353.559 96.9889 -93.1273 113.861 -1115.45 ENERGY: 3133600 6398.3774 12274.7448 4924.1274 251.4396 -114057.9878 1422.8121 3.1595 0.0000 35281.3496 -53501.9774 309.1132 -88783.3270 -53312.8730 307.9032 -11942.7299 396.9590 454170.9106 -23.3211 -22.9653 SMD 3133700 -16.3011 -4.38351 -26.1149 0 -0 54.1546 PRESSURE: 3133700 -12781.4 95.1859 -343.075 95.1859 -12684.3 334.219 -343.006 355.461 -13322.4 GPRESSURE: 3133700 -103.37 -44.3377 -257.92 75.094 -234.409 443.511 -230.671 469.638 -1239.59 PRESSAVG: 3133700 742.321 33.7455 -34.2489 33.7455 318.539 188.158 -37.8322 211.805 -1063.58 GPRESSAVG: 3133700 743.213 33.2295 -34.5666 27.8316 318.383 184.338 -35.8969 228.628 -1069.61 ENERGY: 3133700 6341.7583 12359.7146 4969.5212 246.8841 -113682.7637 1194.7099 1.4818 0.0000 35133.2546 -53435.4391 307.8157 -88568.6937 -53247.2756 308.2039 -12929.3594 -525.7902 454923.6687 -0.9064 -2.6700 SMD 3133800 -16.2455 -4.88635 -26.1217 0 -0 56.1617 PRESSURE: 3133800 -11694.8 39.0653 -14.9473 39.0653 -11975.3 -91.1275 -19.4692 -80.8303 -12805.5 GPRESSURE: 3133800 739.365 -52.341 7.44769 44.3962 252.12 63.2974 36.7621 -14.4306 -432.871 PRESSAVG: 3133800 729.352 90.3542 -66.9658 90.3542 228.606 149.937 -70.2192 165.919 -965.911 GPRESSAVG: 3133800 731.61 99.2014 -60.7939 90.4228 232.848 156.744 -73.0663 151.597 -966.625 ENERGY: 3133800 6413.6259 12279.6889 4954.2968 239.5726 -113805.5738 1331.4785 0.8067 0.0000 35200.5326 -53385.5719 308.4052 -88586.1045 -53194.6700 308.7261 -12158.5291 186.2047 453807.5128 -2.6511 -0.7226 SMD 3133900 -15.9401 -4.32437 -26.0025 0 -0 14.4207 PRESSURE: 3133900 -11189.6 58.3188 -138.236 58.3188 -11835.9 397.255 -142.084 404.434 -13321.1 GPRESSURE: 3133900 1045.45 -33.1297 -289.29 93.1976 499.878 162.809 -337.911 273.818 -928.975 PRESSAVG: 3133900 763.512 99.0033 -157.617 99.0033 404.644 170.978 -162.5 182.277 -1163.62 GPRESSAVG: 3133900 768.134 106.911 -155.179 93.6012 390.981 154.272 -164.941 193.241 -1159.47 ENERGY: 3133900 6368.0704 12376.1602 4979.9815 245.4685 -113773.7443 1324.3704 0.8767 0.0000 35155.9382 -53322.8783 308.0145 -88478.8165 -53137.2286 308.7445 -12115.5426 205.4524 454153.6178 1.5103 -0.1171 SMD 3134000 -15.9308 -4.0849 -26.1665 0 -0 71.0274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3134000 -11277.5 104.776 -209.807 104.776 -12085.8 238.835 -210.528 257.515 -13310 GPRESSURE: 3134000 932.293 47.4773 -160.624 -37.2558 158.455 -61.8207 -308.275 83.8313 -1218.58 PRESSAVG: 3134000 768.149 8.9676 -55.3828 8.9676 277.145 134.409 -58.099 147.26 -1052.07 GPRESSAVG: 3134000 766.927 6.15815 -66.7642 11.5116 282.992 135.446 -58.6214 143.85 -1053.54 TIMING: 3134000 CPU: 43014.6, 0.0229195/step Wall: 43014.6, 0.0229195/step, 26.2619 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3134000 6427.2920 12231.5224 4944.5199 271.9464 -113537.6236 1411.0762 0.8301 0.0000 34996.4183 -53254.0183 306.6169 -88250.4365 -53076.2014 308.1084 -12224.4206 -42.6112 455881.8241 -2.2581 -1.2079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3134000 WRITING COORDINATES TO DCD FILE AT STEP 3134000 WRITING COORDINATES TO RESTART FILE AT STEP 3134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3134000 FINISHED WRITING RESTART VELOCITIES SMD 3134100 -15.9288 -4.06878 -26.0978 0 -0 46.835 PRESSURE: 3134100 -11909.1 -31.8706 -244.978 -31.8706 -11578.2 14.5732 -247.523 33.2722 -13453.8 GPRESSURE: 3134100 315.913 14.1123 6.28592 -149.684 499.188 -217.109 18.0091 -83.2914 -1230.71 PRESSAVG: 3134100 672.661 58.2595 -77.2387 58.2595 297.589 158.349 -79.6848 179.791 -1038.95 GPRESSAVG: 3134100 670.897 45.3032 -71.0664 60.7863 290.303 161.127 -75.9563 175.312 -1030.7 ENERGY: 3134100 6354.9056 12262.4174 5010.3477 254.1056 -113585.4040 1253.3968 1.2579 0.0000 35229.9926 -53218.9803 308.6633 -88448.9729 -53028.9773 309.3946 -12313.6961 -138.5371 455015.5929 -22.9007 -23.1678 SMD 3134200 -15.8359 -3.77583 -25.8149 0 0 -51.7954 PRESSURE: 3134200 -11511.5 -164.166 -424.227 -164.166 -11966.9 -8.01927 -423.467 2.33935 -13655.9 GPRESSURE: 3134200 635.081 -185.788 -14.3724 -92.6821 324.465 -154.761 -170.108 -176.651 -1395.93 PRESSAVG: 3134200 771.563 -1.67496 -137.394 -1.67496 283.866 77.5053 -139.822 91.374 -1091.52 GPRESSAVG: 3134200 771.909 -0.0295541 -141.771 -3.95316 293.929 84.6577 -133.087 91.3682 -1091.83 ENERGY: 3134200 6396.9677 12245.0446 4926.8724 236.5378 -113547.6227 1148.0120 0.5944 0.0000 35401.3127 -53192.2810 310.1643 -88593.5937 -53003.7832 309.0621 -12378.0956 -145.4629 454566.3243 -12.0295 -8.6645 SMD 3134300 -16.3353 -4.10784 -25.9768 0 -0 4.10569 PRESSURE: 3134300 -11112.9 -389.823 75.9766 -389.823 -11483.2 346.077 78.8621 363.268 -13161.9 GPRESSURE: 3134300 957.545 -81.1797 106.589 -107.579 344.831 228.531 39.5963 239.431 -915.186 PRESSAVG: 3134300 710.31 73.727 18.6505 73.727 516.126 151.589 22.8465 167.311 -1186.09 GPRESSAVG: 3134300 710.815 73.1135 18.8483 79.0509 505.975 137.015 11.4708 165.879 -1184.98 ENERGY: 3134300 6371.9244 12328.4388 4980.1459 241.1102 -113338.8813 1243.8143 1.1802 0.0000 34974.3838 -53197.8838 306.4238 -88172.2676 -53015.0019 309.1847 -11919.3411 129.0634 455051.9200 13.4472 10.6047 SMD 3134400 -16.1424 -4.04466 -26.1308 0 -0 57.2453 PRESSURE: 3134400 -11630.9 82.5974 86.5965 82.5974 -11240.8 213.065 86.5315 231.972 -13291.6 GPRESSURE: 3134400 542.974 195.084 144.376 140.928 754.36 194.82 272.629 373.968 -844.838 PRESSAVG: 3134400 695.614 38.3103 -61.6088 38.3103 489.814 166.276 -62.0993 181.642 -1110.63 GPRESSAVG: 3134400 695.475 59.3536 -55.9774 30.9564 494.6 178.006 -60.0672 184.513 -1107.22 ENERGY: 3134400 6438.0971 12181.3945 4947.8737 230.4130 -113578.8039 1304.7382 1.0252 0.0000 35325.8231 -53149.4390 309.5029 -88475.2621 -52964.1172 308.8240 -12054.4285 150.8318 455243.1549 24.9329 27.6182 SMD 3134500 -15.9758 -4.08159 -26.2903 0 -0 112.323 PRESSURE: 3134500 -11756.6 -32.4639 56.4187 -32.4639 -12319.4 418.68 51.4843 433.946 -13914.1 GPRESSURE: 3134500 482.805 -120.12 71.699 -194.638 -191.592 338.194 114.275 243.963 -1448.82 PRESSAVG: 3134500 586.381 -8.90357 41.3768 -8.90357 496.436 158.145 40.2332 173.744 -1117.9 GPRESSAVG: 3134500 584.842 -27.9295 52.6718 -4.43438 509.424 154.1 35.4049 179.965 -1126.19 ENERGY: 3134500 6453.8070 12241.1584 5019.5661 241.0567 -113412.8230 1065.5884 0.6768 0.0000 35230.5344 -53160.4352 308.6680 -88390.9696 -52965.6848 309.1326 -12663.3719 -385.8701 455710.3106 -11.6955 -10.6413 SMD 3134600 -15.8113 -4.20447 -26.2007 0 -0 80.8466 PRESSURE: 3134600 -11243.9 142.613 286.485 142.613 -11644.6 679.801 283.269 691.415 -13432.6 GPRESSURE: 3134600 999.784 202.86 151.704 270.399 193.473 307.951 152.974 337.982 -941.816 PRESSAVG: 3134600 780.173 -22.9519 -47.6652 -22.9519 348.107 202.511 -52.0678 216.127 -1109.78 GPRESSAVG: 3134600 779.106 -23.9128 -65.242 -21.146 342.696 202.026 -44.1148 207.7 -1109.11 ENERGY: 3134600 6352.2215 12267.6425 5060.8736 245.8147 -113413.3923 1013.0479 1.4327 0.0000 35301.4007 -53170.9586 309.2889 -88472.3593 -52986.0880 309.0810 -12107.0400 83.8136 454370.8715 6.1665 4.2319 SMD 3134700 -15.8182 -4.12215 -25.7866 0 0 -63.3487 PRESSURE: 3134700 -10888.9 -45.5518 -213.452 -45.5518 -10892.2 431.457 -214.764 437.481 -12953.3 GPRESSURE: 3134700 1444.66 -73.5547 -144.013 5.3581 1455.65 196.459 -3.47594 204.617 -546.274 PRESSAVG: 3134700 738.383 5.05727 30.8093 5.05727 442.408 197.755 28.5128 207.985 -1308.21 GPRESSAVG: 3134700 745.308 28.1138 38.8144 -3.7844 440.644 195.697 30.7505 206.76 -1307.25 ENERGY: 3134700 6466.5021 12144.5829 5013.1878 224.8653 -113711.5680 1325.2942 1.4783 0.0000 35434.2091 -53101.4481 310.4525 -88535.6572 -52918.7294 309.5324 -11578.1380 784.6798 453412.9340 -42.4736 -40.4309 SMD 3134800 -15.4768 -4.10548 -26.1531 0 -0 63.5963 PRESSURE: 3134800 -11600.8 52.3336 -17.6955 52.3336 -12127.6 24.544 -23.5517 16.903 -13635.4 GPRESSURE: 3134800 586.569 -9.9315 5.15356 -60.6677 335.073 -31.4352 -101.773 -31.3189 -1319.52 PRESSAVG: 3134800 694.347 16.2354 -16.9074 16.2354 505.926 154.521 -19.4715 152.392 -1195.05 GPRESSAVG: 3134800 688.8 -11.0423 -32.0106 22.7371 506.777 161.876 -19.6897 167.258 -1194.63 ENERGY: 3134800 6377.0820 12273.0438 5014.9897 247.1689 -113308.3110 1054.9657 0.5672 0.0000 35226.9869 -53113.5069 308.6369 -88340.4938 -52922.4994 309.6900 -12454.6322 -132.6267 454750.3775 1.7417 0.3163 SMD 3134900 -15.9427 -4.52799 -26.3652 0 -0 136.94 PRESSURE: 3134900 -12090 76.1872 -151.941 76.1872 -12244.9 -124.104 -157.532 -123.97 -13314 GPRESSURE: 3134900 571.686 -38.3031 -168.106 51.8802 108.343 176.645 -185.118 84.4434 -1255.04 PRESSAVG: 3134900 804.02 28.6241 -23.0704 28.6241 410.798 52.0723 -28.4333 47.674 -1135.44 GPRESSAVG: 3134900 809.897 34.3911 -3.07542 19.3261 416.944 55.8445 -41.992 47.1013 -1147.1 ENERGY: 3134900 6447.1212 12152.2632 4990.5820 250.0627 -113289.1099 1000.5867 1.3933 0.0000 35267.6319 -53179.4690 308.9931 -88447.1009 -52991.5350 308.8706 -12549.6659 -191.6690 453942.9779 26.4591 26.5799 SMD 3135000 -16.2368 -4.5639 -26.1833 0 -0 73.3991 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3135000 -11858.5 -90.9808 -180.745 -90.9808 -11503.6 38.7615 -182.994 47.2584 -13391.6 GPRESSURE: 3135000 436.23 179.129 -159.04 -24.1933 609.402 180.897 64.283 209.675 -1202.59 PRESSAVG: 3135000 755.852 112.492 33.6341 112.492 525.454 197.265 29.0819 201.18 -1318.72 GPRESSAVG: 3135000 755.343 118.106 31.4218 116.407 513.568 198.655 35.5294 202.801 -1308.82 TIMING: 3135000 CPU: 43037.6, 0.0229975/step Wall: 43037.6, 0.0229975/step, 26.3449 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3135000 6497.2726 12220.3093 5086.2163 234.0596 -113432.1121 985.4031 2.2132 0.0000 35261.0554 -53145.5826 308.9354 -88406.6380 -52965.0810 310.1875 -12251.2285 -52.3188 454600.7257 -12.4715 -13.3040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3135000 WRITING COORDINATES TO DCD FILE AT STEP 3135000 WRITING COORDINATES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART VELOCITIES SMD 3135100 -16.1185 -4.85832 -25.8164 0 0 -54.4149 PRESSURE: 3135100 -11165.1 -155.564 501.946 -155.564 -12257.4 49.6882 497.584 57.4187 -13284.4 GPRESSURE: 3135100 767.834 -48.0927 382.727 -1.33128 14.7301 -6.28472 410.761 179.714 -1162.05 PRESSAVG: 3135100 740.354 67.5437 30.0636 67.5437 470.388 50.09 28.3505 57.3294 -1253.73 GPRESSAVG: 3135100 742.724 73.706 18.9074 70.4377 479.749 43.7918 36.2411 52.8624 -1260.33 ENERGY: 3135100 6347.2806 12383.5255 5025.3523 247.8652 -113317.5821 934.6286 1.7851 0.0000 35184.8600 -53192.2848 308.2679 -88377.1448 -53002.9487 308.9418 -12235.6389 -126.4968 453717.9271 -14.3279 -12.6177 SMD 3135200 -16.0868 -4.76077 -26.0675 0 -0 32.4806 PRESSURE: 3135200 -11587.8 145.498 186.629 145.498 -11716.3 191.381 184.871 203.258 -14202.9 GPRESSURE: 3135200 748.325 264.807 124.231 43.839 725.268 -51.54 139.141 176.762 -1382.04 PRESSAVG: 3135200 783.874 8.79312 -34.0909 8.79312 481.801 128.597 -36.5807 140.284 -1352.11 GPRESSAVG: 3135200 779.154 -8.40405 -25.9287 5.75025 481.267 122.167 -38.4949 134.218 -1350.67 ENERGY: 3135200 6497.5689 12309.4284 4992.3012 251.8883 -113586.1277 1111.6810 1.6547 0.0000 35195.0349 -53226.5703 308.3570 -88421.6052 -53038.7595 308.6849 -12502.3159 30.5189 454203.4182 -28.8131 -30.0819 LDB: ============= START OF LOAD BALANCING ============== 43049.9 LDB: ============== END OF LOAD BALANCING =============== 43049.9 SMD 3135300 -15.5809 -4.12929 -25.6371 0 0 -117.376 PRESSURE: 3135300 -12430.2 -61.1397 272.531 -61.1397 -12891.4 186.953 274.746 206.712 -14150.7 GPRESSURE: 3135300 65.2499 -4.54581 68.4274 -172.711 -218.447 -36.8472 142.941 -99.7378 -1714.7 PRESSAVG: 3135300 855.954 9.7852 58.5492 9.7852 458.874 103.524 56.7239 119.573 -1182.49 GPRESSAVG: 3135300 849.493 15.4311 48.7188 18.8014 460.249 97.7985 55.0474 121.448 -1176.35 ENERGY: 3135300 6452.0733 12269.3533 5009.3517 239.4702 -113291.9181 989.6575 1.8824 0.0000 35183.4276 -53146.7019 308.2553 -88330.1295 -52958.2754 308.5482 -13157.4641 -622.6311 454746.6471 44.1138 44.4641 LDB: ============= START OF LOAD BALANCING ============== 43052.2 LDB: TIME 43052.2 LOAD: AVG 1.50555 MAX 1.53736 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22549 LDB: TIME 43052.2 LOAD: AVG 1.50555 MAX 1.53736 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22549 LDB: ============== END OF LOAD BALANCING =============== 43052.2 SMD 3135400 -15.3211 -4.22455 -25.7201 0 0 -88.9117 PRESSURE: 3135400 -11551.7 -504.018 -62.9391 -504.018 -11821 110.674 -61.9909 120.412 -13335.1 GPRESSURE: 3135400 749.493 -222.456 134.49 -203.048 306.567 4.44262 -83.2076 -184.396 -994.884 PRESSAVG: 3135400 667.945 22.5257 17.6163 22.5257 479.427 61.7889 21.1413 77.6836 -1161.22 GPRESSAVG: 3135400 665.887 26.436 31.8794 23.659 473.894 79.0937 19.7974 72.3812 -1168.63 ENERGY: 3135400 6380.3963 12292.5917 4994.2469 257.3753 -113380.1876 994.0971 0.5083 0.0000 35375.9978 -53084.9744 309.9425 -88460.9721 -52893.7141 309.2372 -12235.9199 20.3922 453997.4487 -4.6160 -9.6164 SMD 3135500 -15.9397 -4.50541 -25.9803 0 -0 1.1532 PRESSURE: 3135500 -11752.6 5.91289 15.8616 5.91289 -11833.7 254.546 14.963 263.807 -13155.1 GPRESSURE: 3135500 797.028 73.3372 275.182 106.712 658.233 119.822 264.94 12.4475 -1058.89 PRESSAVG: 3135500 624.129 -69.4176 16.8078 -69.4176 400.981 149.636 18.4625 159.483 -1068.39 GPRESSAVG: 3135500 627.666 -57.4622 8.57734 -78.0132 399.799 150.219 14.8285 166.043 -1070.16 ENERGY: 3135500 6436.0252 12309.9586 5001.1574 259.6636 -113410.8603 1081.7045 0.6033 0.0000 35236.8204 -53084.9274 308.7231 -88321.7477 -52908.1243 309.7737 -12247.1269 132.1231 454509.1498 -14.4279 -14.2302 SMD 3135600 -16.7913 -4.49812 -25.9148 0 0 -21.9509 PRESSURE: 3135600 -11543.7 -139.992 -233.413 -139.992 -11916.5 -69.7934 -225.013 -56.3436 -13136.5 GPRESSURE: 3135600 601.274 84.6248 -118.854 -23.3618 460.163 -176.106 -100.281 -162.664 -1036.32 PRESSAVG: 3135600 606.652 2.28467 -0.432359 2.28467 390.129 130.667 2.33946 141.45 -1030.71 GPRESSAVG: 3135600 602.214 -4.206 2.23006 -4.24496 389.043 124.63 8.26818 145.028 -1025.85 ENERGY: 3135600 6466.3136 12278.1715 5074.0128 229.2347 -113687.3790 1347.1421 1.1459 0.0000 35272.7714 -53018.5870 309.0381 -88291.3584 -52834.6283 309.7359 -12198.9316 8.3741 454916.4911 -11.3096 -11.5308 SMD 3135700 -17.0122 -4.58398 -25.9057 0 0 -25.4608 PRESSURE: 3135700 -10837.3 -302.706 -182.928 -302.706 -11703.2 19.3838 -177.14 35.2525 -12824.8 GPRESSURE: 3135700 1021.04 -160.807 18.4904 -33.7179 341.23 49.0411 24.5297 12.2862 -916.553 PRESSAVG: 3135700 781.335 -40.9102 -99.029 -40.9102 410.448 88.988 -91.6007 101.112 -1099.79 GPRESSAVG: 3135700 780.579 -51.0247 -97.3612 -40.1328 417.517 88.6643 -89.8284 94.9598 -1098.34 ENERGY: 3135700 6347.3450 12270.1764 5048.2851 266.1917 -113528.7814 1170.1820 0.9730 0.0000 35371.7158 -53053.9125 309.9050 -88425.6283 -52869.2291 309.7574 -11788.4125 148.5736 454603.9092 30.6631 33.2531 SMD 3135800 -16.5559 -4.18677 -26.0812 0 -0 35.1447 PRESSURE: 3135800 -11394 652.33 -147.343 652.33 -12207.2 -179.215 -144.284 -168.867 -13947.7 GPRESSURE: 3135800 725.895 500.177 -118.579 277.916 -135.786 -84.2739 2.78752 84.6273 -1551.68 PRESSAVG: 3135800 777.343 62.0708 -86.3373 62.0708 295.06 140.533 -81.0293 155.825 -1134.08 GPRESSAVG: 3135800 783.651 62.9082 -92.5948 74.5797 291.786 146.047 -89.5806 156.693 -1132.38 ENERGY: 3135800 6399.3271 12218.3823 4956.5883 251.7872 -113060.1860 881.6692 0.8911 0.0000 35288.3991 -53063.1418 309.1750 -88351.5408 -52881.2760 309.8629 -12516.2811 -320.5228 455099.5204 -20.5585 -18.9819 SMD 3135900 -16.2793 -4.44403 -25.8126 0 0 -58.5113 PRESSURE: 3135900 -11305.5 225.535 98.6541 225.535 -12118.2 226.298 108.305 232.727 -13230.3 GPRESSURE: 3135900 831.485 82.0065 68.72 154.993 204.445 253.679 -74.6874 121.577 -900.518 PRESSAVG: 3135900 832.801 70.5194 -67.6735 70.5194 345.058 85.3546 -61.4704 92.9998 -1106.57 GPRESSAVG: 3135900 837.662 82.3272 -64.8119 68.8325 349.363 73.9892 -64.9883 89.0899 -1109.14 ENERGY: 3135900 6514.3704 12317.5019 4974.6411 240.9925 -113577.2322 1129.3961 1.3013 0.0000 35324.0165 -53075.0125 309.4871 -88399.0290 -52888.4785 309.4091 -12217.9777 45.1373 454608.4184 23.7646 25.9633 SMD 3136000 -16.1904 -4.8518 -25.6334 0 0 -121.111 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3136000 -11192.3 42.0175 373.88 42.0175 -11766.8 178.122 383.826 184.464 -13418.3 GPRESSURE: 3136000 913.855 45.0535 244.143 -67.6179 298.918 118.275 287.99 101.274 -1069.5 PRESSAVG: 3136000 828.151 185.037 -13.2695 185.037 307.487 9.18488 -1.12422 15.7543 -1114.82 GPRESSAVG: 3136000 825.25 180.351 -10.594 180.571 306.635 12.3817 15.7593 23.8161 -1111.23 TIMING: 3136000 CPU: 43060.7, 0.0230471/step Wall: 43060.7, 0.0230471/step, 26.3953 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3136000 6349.6788 12359.7473 4952.3245 252.0311 -113548.7432 1288.9864 1.3108 0.0000 35272.9358 -53071.7284 309.0395 -88344.6642 -52884.4027 310.2160 -12125.8284 47.7562 454489.9076 6.9387 6.8864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3136000 WRITING COORDINATES TO DCD FILE AT STEP 3136000 WRITING COORDINATES TO RESTART FILE AT STEP 3136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3136000 FINISHED WRITING RESTART VELOCITIES SMD 3136100 -15.9049 -4.90463 -25.3674 0 0 -213.847 PRESSURE: 3136100 -11898.2 299.154 23.7554 299.154 -12103.2 138.836 27.6183 146.088 -13295.8 GPRESSURE: 3136100 509.256 154.662 33.8413 132.263 296.025 85.9936 -61.7214 109.547 -979.556 PRESSAVG: 3136100 780.999 71.5495 -19.1282 71.5495 303.539 153.211 -11.4432 159.882 -1063.3 GPRESSAVG: 3136100 781.637 77.2267 -17.7574 65.4151 302.202 152.428 -22.2726 150.325 -1064.15 ENERGY: 3136100 6495.9220 12206.3485 5014.2865 249.1327 -113389.3441 1019.1651 1.0190 0.0000 35408.4120 -52995.0583 310.2265 -88403.4704 -52814.2316 309.8770 -12432.4001 -58.0915 454181.0588 7.0777 6.5643 SMD 3136200 -16.1565 -4.84771 -25.1725 0 0 -281.919 PRESSURE: 3136200 -11418.1 294.778 -61.0137 294.778 -12358 60.4606 -47.9223 66.6019 -13659.1 GPRESSURE: 3136200 569.441 251.905 30.8121 204.862 335.033 140.81 -128.271 101.003 -1448.58 PRESSAVG: 3136200 767.914 207.092 -65.5286 207.092 375.361 36.7399 -55.7036 44.6401 -1110.16 GPRESSAVG: 3136200 766.546 195.519 -69.5667 219.617 379.141 49.0363 -62.1929 39.8455 -1114.81 ENERGY: 3136200 6498.0037 12325.6331 5075.8219 257.7987 -113294.3121 1190.7953 1.3178 0.0000 35073.6271 -52871.3145 307.2933 -87944.9416 -52696.2546 310.1741 -12478.4094 -181.3680 454370.4231 11.0396 10.2927 SMD 3136300 -16.2198 -4.77064 -25.6303 0 0 -123.217 PRESSURE: 3136300 -11275 441.252 -1.62154 441.252 -11926.4 -15.3111 10.1764 -2.18247 -13461.7 GPRESSURE: 3136300 1099.61 210.861 14.1424 298.14 399.137 102.994 8.86218 223.373 -967.332 PRESSAVG: 3136300 724.778 177.764 58.1086 177.764 329.661 133.363 69.5977 142.652 -1071.94 GPRESSAVG: 3136300 724.739 177.072 59.0333 171.864 317.485 123.576 83.107 151.375 -1073.47 ENERGY: 3136300 6438.2792 12274.4940 4991.4050 247.9694 -113644.0108 1416.0913 1.5567 0.0000 35448.7215 -52825.4937 310.5797 -88274.2152 -52645.4988 310.9004 -12221.0123 177.1371 454464.7104 -5.8339 -10.4145 SMD 3136400 -16.165 -4.334 -25.4298 0 0 -193.237 PRESSURE: 3136400 -11619 -110.717 -5.48962 -110.717 -11817.7 23.4847 1.97961 35.7702 -12915.8 GPRESSURE: 3136400 720.296 -342.612 -14.8446 -147.042 466.7 131.326 91.4662 29.4034 -705.902 PRESSAVG: 3136400 814.341 51.5789 -27.0477 51.5789 204.339 115.866 -16.7524 129.363 -1072.28 GPRESSAVG: 3136400 813.573 49.3951 -22.1938 58.6932 202.78 112.364 -21.9013 134.148 -1071.9 ENERGY: 3136400 6482.6438 12352.7266 4962.1841 238.0942 -113385.3768 1237.3268 1.1810 0.0000 35275.1164 -52836.1039 309.0586 -88111.2203 -52643.9903 310.1376 -12117.5102 160.3647 454476.8353 -17.8665 -18.5161 SMD 3136500 -16.285 -3.999 -25.7627 0 0 -77.9237 PRESSURE: 3136500 -11485.5 244.776 155.596 244.776 -11911.8 73.2164 168.089 83.7354 -12965.2 GPRESSURE: 3136500 661.346 -25.5466 -29.5525 -55.5276 360.115 -52.2692 138.237 185.51 -969.656 PRESSAVG: 3136500 743.103 147.851 -25.4866 147.851 323.668 157.997 -16.0831 168.7 -1022.35 GPRESSAVG: 3136500 743.663 151.386 -33.5725 143.611 331.564 154.574 -21.8712 163.298 -1022.31 ENERGY: 3136500 6426.5881 12249.3788 4987.8357 226.8135 -113328.4864 1185.4763 1.4550 0.0000 35383.4624 -52867.4766 310.0079 -88250.9391 -52678.8903 310.1189 -12120.8377 17.2687 455446.6118 14.8069 17.6391 SMD 3136600 -16.4666 -3.56127 -25.7732 0 0 -74.6336 PRESSURE: 3136600 -11134.6 410.711 124.184 410.711 -11580.9 327.691 131.562 333.874 -13078.9 GPRESSURE: 3136600 1030.42 194.851 -72.4895 394.57 554.069 177.434 -110.833 354.09 -1180.29 PRESSAVG: 3136600 754.301 143.277 -32.4038 143.277 289.972 129.97 -21.2425 137.192 -1078.62 GPRESSAVG: 3136600 750.945 142.096 -23.712 145.711 288.264 134.84 -20.683 133.703 -1078.95 ENERGY: 3136600 6400.9230 12297.0479 5073.3231 273.5846 -113210.7846 1132.2492 0.9116 0.0000 35298.7019 -52734.0433 309.2653 -88032.7452 -52540.2103 310.2305 -11931.4815 134.7324 455109.3434 -11.4501 -13.2455 SMD 3136700 -16.4166 -3.6489 -25.8405 0 0 -51.5768 PRESSURE: 3136700 -11360.5 606.868 29.1953 606.868 -11326.9 40.8921 34.8077 48.4473 -12657.8 GPRESSURE: 3136700 966.673 481.19 161.031 553.827 805.713 142.062 9.4192 6.05388 -577.482 PRESSAVG: 3136700 798.857 183.911 -19.1711 183.911 354.01 139.222 -14.5214 145.454 -1101.6 GPRESSAVG: 3136700 797.598 184.396 -32.7803 182.295 350.004 136.982 1.85639 156.496 -1094.88 ENERGY: 3136700 6363.8562 12240.6697 5041.6600 248.5575 -113478.6616 1330.6507 1.8628 0.0000 35594.3742 -52657.0305 311.8558 -88251.4047 -52467.1076 310.7205 -11781.7390 398.3014 454136.8387 17.0891 17.5728 SMD 3136800 -16.4718 -3.84962 -26.198 0 -0 72.2442 PRESSURE: 3136800 -11560.2 60.7313 -220.222 60.7313 -11732.5 208.724 -211.064 221.142 -13893 GPRESSURE: 3136800 216.484 -31.2291 -137.643 162.54 144.94 140.66 -89.3579 48.1669 -1773.98 PRESSAVG: 3136800 839.061 175.492 -30.011 175.492 379.975 33.0564 -22.4266 45.4235 -1255.79 GPRESSAVG: 3136800 836.818 177.182 -32.0476 178.367 385.338 46.4829 -36.5479 42.0307 -1249.23 ENERGY: 3136800 6446.4564 12261.7054 4996.7915 237.2065 -113102.8432 998.6966 1.6559 0.0000 35433.1667 -52727.1642 310.4434 -88160.3308 -52538.9499 310.4076 -12395.2078 -470.8518 455296.0281 -12.2515 -9.0261 SMD 3136900 -15.9455 -3.9244 -26.0324 0 -0 14.3822 PRESSURE: 3136900 -11356.8 383.267 113.706 383.267 -11854.2 241.733 123.584 241.671 -13696.6 GPRESSURE: 3136900 521.915 252.175 284.695 232.602 182.699 3.84878 148.296 31.994 -1538.8 PRESSAVG: 3136900 788.449 149.04 -36.3107 149.04 454.007 92.7094 -28.8314 99.3054 -1159.22 GPRESSAVG: 3136900 796.236 148.586 -32.1621 142.869 452.183 81.4223 -19.1621 96.3094 -1171.49 ENERGY: 3136900 6522.7795 12394.9842 4949.4331 239.3881 -113375.0873 1002.3107 1.1310 0.0000 35489.2889 -52775.7718 310.9351 -88265.0606 -52592.5376 310.3601 -12302.5492 -278.0624 456223.3170 27.7438 25.6423 SMD 3137000 -15.3652 -3.83809 -26.3 0 -0 107.014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3137000 -11351.2 358.692 221.999 358.692 -11650.4 -260.509 224.655 -257.859 -13424.1 GPRESSURE: 3137000 621.33 128.278 -59.845 -2.44295 395.479 -248.629 244.366 -351.509 -950.066 PRESSAVG: 3137000 758.722 196.283 83.8425 196.283 415.451 85.4725 92.1011 85.917 -1118.73 GPRESSAVG: 3137000 756.621 196.661 80.3971 205.963 418.038 86.5944 84.9195 91.1903 -1108.97 TIMING: 3137000 CPU: 43083.7, 0.0230052/step Wall: 43083.7, 0.0230052/step, 26.3409 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3137000 6492.5736 12383.6907 5018.4487 256.9340 -113113.7810 1070.3925 0.9781 0.0000 35203.1691 -52687.5942 308.4283 -87890.7633 -52506.4232 310.4151 -12141.9239 22.2478 456355.9519 18.4793 21.8951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3137000 WRITING COORDINATES TO DCD FILE AT STEP 3137000 WRITING COORDINATES TO RESTART FILE AT STEP 3137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3137000 FINISHED WRITING RESTART VELOCITIES SMD 3137100 -15.6566 -3.84688 -26.2677 0 -0 95.4403 PRESSURE: 3137100 -11764.4 334.64 369.277 334.64 -11597.5 346.358 372.605 365.936 -13122.2 GPRESSURE: 3137100 646.246 2.49907 132.428 161.704 662.319 166.542 385.3 496.551 -1063.28 PRESSAVG: 3137100 712.922 103.367 51.0966 103.367 364.065 137.67 53.1149 149.775 -1135.59 GPRESSAVG: 3137100 713.804 99.3293 51.883 102.206 366.585 145.289 45.4593 129.971 -1137.31 ENERGY: 3137100 6533.8211 12324.0815 5056.2414 242.9466 -113525.6392 1206.2063 1.9031 0.0000 35498.0333 -52662.4060 311.0117 -88160.4393 -52477.8472 310.2892 -12161.3506 81.7629 455895.1566 -19.5355 -18.9748 SMD 3137200 -16.0147 -4.70378 -25.9373 0 0 -19.7023 PRESSURE: 3137200 -11822.3 339.974 -164.392 339.974 -12276.2 280.643 -153.247 294.28 -13595.7 GPRESSURE: 3137200 517.851 159.494 -317.683 409.001 100.589 111.741 -90.4649 186.484 -1333.35 PRESSAVG: 3137200 706.905 107.377 -40.7004 107.377 492.371 58.2828 -32.566 75.0668 -1226.36 GPRESSAVG: 3137200 711.792 117.871 -35.0807 105.701 486.395 51.521 -19.2879 89.9457 -1233.33 ENERGY: 3137200 6444.9977 12345.9204 4948.2357 251.2285 -113053.8449 1041.9301 1.7050 0.0000 35317.8572 -52701.9702 309.4331 -88019.8275 -52510.4101 310.5826 -12564.7345 -238.3037 456112.6375 -9.0272 -11.7155 SMD 3137300 -16.1892 -5.13014 -25.8862 0 0 -37.7973 PRESSURE: 3137300 -11954.6 -118.978 -62.5509 -118.978 -11989.8 -48.7995 -56.1128 -35.0559 -13370.4 GPRESSURE: 3137300 580.164 -16.9051 -239.936 -22.3281 472.54 79.529 -116.688 -15.3321 -973.46 PRESSAVG: 3137300 615.17 124.385 15.9475 124.385 447.832 95.0182 22.6693 106.845 -1090.9 GPRESSAVG: 3137300 618.615 123.322 22.3109 128.016 451.075 96.1826 15.985 101.964 -1086.81 ENERGY: 3137300 6463.4789 12337.9855 5062.6412 249.7564 -113480.4013 1257.2437 1.7752 0.0000 35386.6473 -52720.8732 310.0358 -88107.5205 -52529.8251 310.4861 -12438.2593 26.4147 454756.4278 -9.3010 -5.7072 SMD 3137400 -16.3207 -4.79973 -25.978 0 0 -6.23713 PRESSURE: 3137400 -12027.4 261.695 -255.386 261.695 -12251.7 144.08 -254.059 159.805 -12928.4 GPRESSURE: 3137400 384.294 329.6 -109.241 123.511 166.76 114.935 9.15783 67.6868 -1003.05 PRESSAVG: 3137400 590.259 92.4437 -58.1448 92.4437 439.225 58.3784 -56.3319 70.5737 -941.217 GPRESSAVG: 3137400 583.571 91.6241 -66.2151 84.2828 434.765 56.528 -51.2057 73.0558 -938.71 ENERGY: 3137400 6422.4987 12284.2098 5003.3526 251.2031 -113105.8051 1090.3927 2.0563 0.0000 35264.2925 -52787.7994 308.9638 -88052.0919 -52601.4622 310.7988 -12402.4762 -150.6654 454870.8450 29.4224 26.5418 SMD 3137500 -16.6728 -4.87404 -26.1655 0 -0 58.5304 PRESSURE: 3137500 -11739.3 243.929 -450.556 243.929 -11877 -6.32187 -456.536 8.12694 -13389.2 GPRESSURE: 3137500 780.197 227.839 -75.6926 323.516 185.442 183.142 -200.858 -54.7474 -1190.52 PRESSAVG: 3137500 692.692 149.402 -78.1943 149.402 338.657 46.8724 -81.3763 61.5476 -1074.56 GPRESSAVG: 3137500 687.548 141.087 -80.437 155.772 340.513 51.0219 -85.9327 58.4153 -1082.1 ENERGY: 3137500 6476.5285 12317.4417 5051.6692 237.1565 -113111.4964 1009.6262 2.1269 0.0000 35246.9985 -52769.9488 308.8123 -88016.9473 -52583.2893 310.1870 -12335.1652 -74.9610 455453.1178 -14.4035 -18.0126 SMD 3137600 -17.0218 -4.49572 -26.2273 0 -0 79.6451 PRESSURE: 3137600 -11300 199.616 216.229 199.616 -11450 -92.8169 211.48 -80.9273 -12986.3 GPRESSURE: 3137600 734.554 197.452 3.85315 195.862 586.644 108.405 168.533 -43.1972 -950.274 PRESSAVG: 3137600 747.028 152.833 -38.675 152.833 328.453 31.617 -43.4751 43.336 -1058.14 GPRESSAVG: 3137600 754.761 144.107 -39.3575 154.426 324.433 26.687 -48.7886 47.5606 -1059.44 ENERGY: 3137600 6431.5638 12287.6451 5010.4598 248.8098 -113185.7935 1249.3413 1.5768 0.0000 35281.7396 -52674.6573 309.1167 -87956.3969 -52486.7345 309.9593 -11912.0760 123.6413 456897.9820 5.7808 6.5852 SMD 3137700 -16.7572 -4.79294 -25.9868 0 0 -4.23849 PRESSURE: 3137700 -11595.5 470.054 13.068 470.054 -11917.4 69.1175 2.58446 80.5176 -13789.1 GPRESSURE: 3137700 517.264 219.25 -7.74103 147.995 327.552 135.498 -123.368 142.417 -1570.02 PRESSAVG: 3137700 628.802 166.759 12.1415 166.759 394.328 63.1455 4.77235 74.8634 -1068.95 GPRESSAVG: 3137700 628.578 177.733 17.4655 149.505 392.796 61.7279 6.86401 72.6556 -1068.79 ENERGY: 3137700 6535.2539 12252.2328 4953.3749 242.3838 -113207.2907 1049.4911 2.2189 0.0000 35561.7263 -52610.6090 311.5697 -88172.3353 -52422.2848 310.4946 -12433.9899 -241.7333 455275.2518 -15.2733 -15.8041 SMD 3137800 -16.3855 -4.39108 -25.9404 0 0 -20.7014 PRESSURE: 3137800 -11813.5 97.0927 487.61 97.0927 -11988.4 392.115 481.645 402.82 -13114.1 GPRESSURE: 3137800 430.386 143.431 171.221 88.5279 223.547 101.595 84.2988 122.407 -1133.89 PRESSAVG: 3137800 833.454 229.387 25.6242 229.387 247.091 140.479 17.0958 150.808 -964.864 GPRESSAVG: 3137800 824.612 231.306 21.7788 236.379 259.299 143.513 25.3758 147.405 -967.067 ENERGY: 3137800 6465.6797 12271.7840 4994.5727 240.0780 -113128.2352 1051.1088 1.6359 0.0000 35466.3208 -52637.0553 310.7338 -88103.3761 -52445.0468 310.4064 -12305.3268 -159.9853 456132.8233 38.5604 38.9479 SMD 3137900 -15.7071 -4.43106 -25.8822 0 0 -41.2543 PRESSURE: 3137900 -11804.5 128.311 439.451 128.311 -12058.9 207.777 429.761 205.436 -13050.6 GPRESSURE: 3137900 701.706 60.842 81.3072 292.051 -112.261 41.5433 65.4139 -62.1695 -941.317 PRESSAVG: 3137900 798.282 102.616 72.5048 102.616 213.553 88.3672 65.571 91.7395 -1038.95 GPRESSAVG: 3137900 800.093 112.106 76.5615 100.082 208.151 88.1285 68.6818 87.4241 -1035.71 ENERGY: 3137900 6459.1247 12211.2952 5041.6273 236.8817 -113333.6317 1154.9491 1.8650 0.0000 35581.1457 -52646.7429 311.7399 -88227.8886 -52458.1322 310.7472 -12304.6863 -117.2905 455898.6640 -9.0375 -9.1543 SMD 3138000 -16.1409 -4.29751 -25.6345 0 0 -127.654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3138000 -11026.6 164.233 -88.6171 164.233 -11547.8 393.836 -91.8947 393.79 -12620.5 GPRESSURE: 3138000 1174.73 14.5973 -19.4358 84.5039 398.665 208.32 -68.1324 218.131 -824.438 PRESSAVG: 3138000 740.498 115.736 28.0181 115.736 380.74 47.7275 21.2377 45.9925 -1052.96 GPRESSAVG: 3138000 736.514 102.313 27.2523 118.84 387.196 46.9455 5.13859 52.5743 -1056.99 TIMING: 3138000 CPU: 43106.7, 0.0230491/step Wall: 43106.7, 0.0230491/step, 26.3849 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3138000 6486.5704 12156.3068 4995.6109 258.7510 -112885.0219 1061.6568 1.7432 0.0000 35281.7139 -52642.6689 309.1164 -87924.3828 -52460.8743 310.5889 -11731.6126 249.6531 455446.3326 22.7605 22.2408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3138000 WRITING COORDINATES TO DCD FILE AT STEP 3138000 WRITING COORDINATES TO RESTART FILE AT STEP 3138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3138000 FINISHED WRITING RESTART VELOCITIES SMD 3138100 -16.4539 -4.58362 -26.013 0 -0 3.47903 PRESSURE: 3138100 -11612 84.6912 -60.6224 84.6912 -11500.4 79.7472 -65.9966 82.2962 -12227.2 GPRESSURE: 3138100 673.228 65.6392 64.4141 -19.7495 256.51 -32.8873 -10.4162 -132.431 -536.116 PRESSAVG: 3138100 689.566 145.431 -7.62206 145.431 318.827 65.1426 -13.546 65.1288 -1010.34 GPRESSAVG: 3138100 693.994 143.937 -8.32754 151.023 319.924 66.5985 -0.681839 77.8217 -1007.64 ENERGY: 3138100 6363.8839 12300.9465 5039.9910 236.5230 -112977.1643 863.4944 1.3800 0.0000 35518.8833 -52652.0622 311.1944 -88170.9455 -52462.6051 310.2239 -11779.8811 131.2073 455469.2272 -0.6478 2.0942 SMD 3138200 -16.7565 -4.62902 -26.122 0 -0 40.9948 PRESSURE: 3138200 -12149.5 370.51 3.85827 370.51 -11945.2 -150.433 -2.75665 -150.513 -12789 GPRESSURE: 3138200 292.463 137.273 -39.6034 54.3534 246.066 -33.7923 -70.9697 -231.662 -960.479 PRESSAVG: 3138200 682.336 96.9255 45.6588 96.9255 235.065 53.7467 40.7766 55.0132 -890.971 GPRESSAVG: 3138200 685.893 100.141 47.1529 89.5242 232.273 64.3749 49.0722 39.002 -884.434 ENERGY: 3138200 6497.2166 12198.9128 5075.2739 257.6957 -112823.4587 827.7671 2.6955 0.0000 35279.2454 -52684.6516 309.0948 -87963.8969 -52501.7307 310.1994 -12294.5597 -140.6499 455143.8524 8.8100 11.2441 SMD 3138300 -16.5183 -4.55909 -26.336 0 -0 114.99 PRESSURE: 3138300 -11264.8 273.967 -48.8703 273.967 -12158.9 52.3982 -61.0726 50.2945 -13471.2 GPRESSURE: 3138300 900.602 140.695 145.557 226.293 408.917 221.527 -30.7832 28.2991 -1068.9 PRESSAVG: 3138300 753.53 218.955 34.5173 218.955 154 46.1568 23.7463 46.8235 -888.297 GPRESSAVG: 3138300 746.361 220.919 40.7564 217.22 158.915 40.6909 0.0192796 40.9394 -888.849 ENERGY: 3138300 6505.2954 12170.2423 5009.5179 245.1335 -112962.5920 752.5870 2.4806 0.0000 35626.2521 -52651.0831 312.1351 -88277.3352 -52455.3661 311.0712 -12298.2989 80.2048 455094.1428 6.4109 5.4756 SMD 3138400 -16.393 -4.01197 -26.0038 0 0 -0.753504 PRESSURE: 3138400 -11442.8 182.537 116.894 182.537 -11799.3 -219.148 103.056 -213.648 -13160.7 GPRESSURE: 3138400 878.341 193.567 229.435 50.619 341.924 -118.871 115.722 73.5993 -1228.52 PRESSAVG: 3138400 719.249 232.464 -55.4677 232.464 174.553 6.59016 -69.1836 9.68525 -816.067 GPRESSAVG: 3138400 721.811 230.461 -63.3428 246.388 169.26 10.9684 -58.9019 26.3106 -826.798 ENERGY: 3138400 6436.7255 12385.4311 5034.3546 251.2917 -112862.8348 800.2833 2.6487 0.0000 35335.2713 -52616.8285 309.5857 -87952.0998 -52426.7084 310.5444 -12134.2609 -2.7509 455433.2374 25.9117 21.4242 SMD 3138500 -16.1815 -4.68412 -26.0918 0 -0 29.4732 PRESSURE: 3138500 -11534.8 688.539 38.1445 688.539 -12307.4 -71.5328 34.1542 -65.407 -13284.6 GPRESSURE: 3138500 742.568 432.131 -72.9107 353.812 89.4129 180.577 33.2201 139.565 -1101.54 PRESSAVG: 3138500 791.263 213.306 -109.952 213.306 291.116 116.868 -119.748 121.83 -1134.61 GPRESSAVG: 3138500 788.27 213.603 -109.267 206.898 287.991 105.965 -112.186 122.259 -1133.85 ENERGY: 3138500 6418.7139 12291.0205 5037.6984 244.3090 -113047.7008 957.3328 0.6942 0.0000 35509.9856 -52587.9465 311.1164 -88097.9321 -52398.3087 310.9793 -12375.6225 -89.8538 455192.5270 -17.4094 -19.1961 SMD 3138600 -16.285 -5.35874 -25.7911 0 0 -75.3346 PRESSURE: 3138600 -10915.4 186.998 -54.871 186.998 -11909.6 -171.343 -57.9521 -184.091 -13574.4 GPRESSURE: 3138600 1079.73 172.532 -163.155 34.1652 182.035 -104.068 -266.476 11.81 -1336.65 PRESSAVG: 3138600 790.247 134.388 -120.817 134.388 310.816 56.1742 -124.536 52.6493 -1003.08 GPRESSAVG: 3138600 790.32 141.617 -119.251 133.744 308.443 58.4712 -126.21 36.6218 -999.741 ENERGY: 3138600 6451.1620 12253.3569 5014.1552 259.9418 -113202.7825 1168.0663 0.8216 0.0000 35428.1860 -52627.0927 310.3997 -88055.2787 -52438.7520 310.7230 -12133.1767 -24.9604 454794.3059 32.6624 33.0076 SMD 3138700 -16.7858 -5.13288 -25.929 0 0 -27.8088 PRESSURE: 3138700 -11191.5 13.7845 -6.44111 13.7845 -11508.8 -175.938 -12.8639 -179.787 -13063.7 GPRESSURE: 3138700 963.048 133.025 162.306 55.9365 570.162 52.9281 -234.522 164.215 -978.163 PRESSAVG: 3138700 815.639 130.692 -55.6105 130.692 210.736 55.6709 -60.3205 46.8031 -1021.15 GPRESSAVG: 3138700 814.198 127.358 -59.3113 137.599 206.622 51.1215 -61.8399 55.2646 -1016.18 ENERGY: 3138700 6503.2286 12402.3079 5064.6972 245.3179 -113252.2891 996.2471 1.0534 0.0000 35473.0312 -52566.4058 310.7926 -88039.4370 -52379.9963 311.5185 -11921.3241 185.0158 454741.0291 1.7411 1.5479 SMD 3138800 -16.5732 -5.047 -25.9508 0 0 -20.5629 PRESSURE: 3138800 -11464.2 37.14 -338.928 37.14 -11694.3 -27.2409 -342.991 -41.8924 -12989 GPRESSURE: 3138800 782.475 101.903 -56.9382 -20.8465 644.504 112.21 -21.0107 30.7026 -798.866 PRESSAVG: 3138800 725.099 158.403 -98.5022 158.403 326.056 120.987 -103.194 115.273 -1042.65 GPRESSAVG: 3138800 739.406 156.275 -87.8871 157.824 338.428 125.418 -104.262 106.858 -1046.64 ENERGY: 3138800 6421.4553 12447.4302 5037.5722 238.5287 -113056.1616 924.2601 1.2671 0.0000 35392.8746 -52592.7735 310.0904 -87985.6481 -52405.5700 310.7928 -12049.1695 209.3710 454800.7692 2.8351 10.3973 SMD 3138900 -16.3122 -4.97855 -25.882 0 0 -44.7996 PRESSURE: 3138900 -11791.9 74.3382 -236.333 74.3382 -11613 71.6516 -236.25 51.9502 -13644.5 GPRESSURE: 3138900 586.214 218.625 32.3854 95.1194 438.022 145.959 -3.23541 30.6283 -1417.17 PRESSAVG: 3138900 781.167 126.849 -82.0399 126.849 364.893 104.296 -85.4313 85.9876 -1053.9 GPRESSAVG: 3138900 776.441 122.286 -85.4283 113.729 361.748 97.1345 -90.2094 93.9688 -1052.82 ENERGY: 3138900 6488.7021 12397.7209 5086.9355 246.3667 -113096.9305 874.3124 1.4783 0.0000 35418.6490 -52582.7656 310.3162 -88001.4146 -52395.8094 311.7358 -12349.7965 -130.9789 454402.9331 30.7214 28.4563 SMD 3139000 -16.3316 -5.03784 -25.9658 0 0 -16.0382 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3139000 -11775.9 186.606 -346.959 186.606 -12110.7 156.341 -346.083 143.552 -13177.6 GPRESSURE: 3139000 656.528 147.841 -93.3174 71.6933 131.113 225.722 -60.7705 197.217 -1140.31 PRESSAVG: 3139000 734.708 87.2847 -86.8388 87.2847 376.662 114.535 -86.8474 98.747 -1062.92 GPRESSAVG: 3139000 731.33 91.6055 -87.8363 87.9631 369.159 116.913 -83.5116 98.0409 -1065.6 TIMING: 3139000 CPU: 43129.8, 0.0230515/step Wall: 43129.8, 0.0230515/step, 26.3812 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3139000 6383.6300 12380.5542 5025.8243 236.5108 -112976.9444 941.3782 0.7376 0.0000 35456.0689 -52552.2404 310.6440 -88008.3093 -52360.6385 311.1349 -12354.7692 -117.5545 454772.6764 16.1514 11.6291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3139000 WRITING COORDINATES TO DCD FILE AT STEP 3139000 WRITING COORDINATES TO RESTART FILE AT STEP 3139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3139000 FINISHED WRITING RESTART VELOCITIES SMD 3139100 -16.363 -5.10595 -26.0555 0 -0 14.7749 PRESSURE: 3139100 -11174.7 -71.8971 -166.484 -71.8971 -12072.1 15.0182 -167.426 18.2456 -12886.7 GPRESSURE: 3139100 918.009 48.0648 -134.654 -29.4073 288.741 -48.2395 -40.9629 30.2122 -884.831 PRESSAVG: 3139100 812.425 105.183 -74.9029 105.183 268.16 99.3897 -76.3481 96.7579 -1071.87 GPRESSAVG: 3139100 814.775 98.7368 -79.1911 103.699 272.213 100.677 -84.4308 94.4125 -1071.05 ENERGY: 3139100 6431.6593 12287.2252 5041.5200 259.7324 -113098.1115 1055.7494 0.6520 0.0000 35433.9263 -52587.6470 310.4500 -88021.5733 -52401.8849 310.8257 -12044.4748 107.3063 454003.6155 2.9063 5.3143 SMD 3139200 -16.4363 -4.92819 -25.9768 0 0 -12.925 PRESSURE: 3139200 -10701.4 242.514 -23.9539 242.514 -12054.3 99.5429 -17.9152 93.4703 -12943.4 GPRESSURE: 3139200 1156.17 267.799 -72.7874 336.701 107.865 48.0542 187.357 219.767 -978.233 PRESSAVG: 3139200 909.118 101.846 -73.5252 101.846 167.359 41.1472 -69.9197 40.2044 -1033.74 GPRESSAVG: 3139200 899.606 104.804 -73.1521 98.3587 162.96 42.3219 -60.6564 39.2267 -1025.25 ENERGY: 3139200 6400.5976 12258.9610 5050.5822 245.2232 -113060.2847 1063.9515 0.9179 0.0000 35468.8692 -52571.1820 310.7562 -88040.0513 -52383.9671 310.7981 -11899.6759 95.2667 454730.6801 14.2447 12.4397 LDB: ============= START OF LOAD BALANCING ============== 43142 LDB: ============== END OF LOAD BALANCING =============== 43142 SMD 3139300 -16.1371 -4.74381 -25.8127 0 0 -70.2662 PRESSURE: 3139300 -11464.6 180.649 -151.542 180.649 -11711.3 -217.759 -147.672 -235.966 -13185.7 GPRESSURE: 3139300 609.741 -11.6833 -214.279 66.7237 258.123 -183.336 -171.849 -97.5163 -993.006 PRESSAVG: 3139300 736.109 126.008 -49.681 126.008 192.225 -79.7031 -44.0583 -90.8839 -1016.24 GPRESSAVG: 3139300 748.623 123.233 -57.5406 136.601 194.148 -66.4301 -41.1387 -99.3984 -1018.87 ENERGY: 3139300 6490.6156 12356.3770 5004.8555 234.7927 -113026.0845 1145.0792 2.0736 0.0000 35184.0223 -52608.2685 308.2605 -87792.2908 -52423.5735 310.2830 -12120.5346 -41.7141 455626.6295 -29.3004 -25.3647 LDB: ============= START OF LOAD BALANCING ============== 43144.4 LDB: TIME 43144.4 LOAD: AVG 1.51148 MAX 1.54524 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22919 LDB: TIME 43144.4 LOAD: AVG 1.51148 MAX 1.54524 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22919 LDB: ============== END OF LOAD BALANCING =============== 43144.4 SMD 3139400 -15.771 -4.38423 -26.0486 0 -0 11.3237 PRESSURE: 3139400 -10365.2 508.979 155.369 508.979 -11880.3 -38.6575 158.925 -50.4114 -13103.4 GPRESSURE: 3139400 1419.37 188.211 -84.6684 211.072 619.61 67.4917 64.8593 101.236 -716.322 PRESSAVG: 3139400 821.026 157.187 -3.00055 157.187 266.299 -19.1844 -1.30186 -32.5452 -1068.79 GPRESSAVG: 3139400 816.285 159.372 7.46049 154.16 280.031 -29.9477 -16.2296 -14.1449 -1069.46 ENERGY: 3139400 6389.5013 12369.9499 4984.3919 243.5359 -113475.0073 1235.7999 1.4748 0.0000 35595.5041 -52654.8495 311.8657 -88250.3536 -52464.9535 310.8222 -11782.9847 440.8851 454416.2671 6.1768 8.9513 SMD 3139500 -15.8059 -4.52069 -26.191 0 -0 60.4515 PRESSURE: 3139500 -11414.2 467.979 -228.715 467.979 -11608 -86.7159 -221.81 -101.183 -13889.1 GPRESSURE: 3139500 785.245 41.0375 15.9387 7.41355 587.535 99.2433 4.1554 63.6043 -1453.17 PRESSAVG: 3139500 914.168 185.286 -92.631 185.286 335.029 61.7843 -88.8837 47.5076 -1193.4 GPRESSAVG: 3139500 913.45 190.391 -87.4608 183.934 333.389 64.0996 -75.1313 27.2249 -1189.68 ENERGY: 3139500 6561.5863 12432.1688 5047.7709 244.3986 -113602.1029 1311.8747 1.1435 0.0000 35420.7098 -52582.4504 310.3342 -88003.1602 -52405.3992 311.5601 -12303.7537 -26.7961 454533.1811 18.5981 19.0523 SMD 3139600 -16.272 -4.17635 -26.0894 0 -0 24.8203 PRESSURE: 3139600 -11285.1 325.138 -271.499 325.138 -11711.1 -175.383 -257.348 -181.96 -13499.2 GPRESSURE: 3139600 1249.26 67.6027 -97.804 64.9915 842.515 6.7533 -237.049 158.648 -1125.07 PRESSAVG: 3139600 784.544 107.606 -52.2866 107.606 484.009 -25.0053 -42.4146 -33.922 -1267.67 GPRESSAVG: 3139600 793.994 115.482 -58.6976 104.903 480.231 -14.8735 -56.2358 -19.4423 -1271.72 ENERGY: 3139600 6410.0640 12442.4732 5017.5208 237.1480 -113385.0817 1205.4372 2.8063 0.0000 35418.5323 -52651.0999 310.3152 -88069.6322 -52459.2362 311.3760 -12165.1316 322.2355 454604.1209 0.2944 0.8335 SMD 3139700 -16.341 -3.73788 -26.0645 0 -0 15.792 PRESSURE: 3139700 -11585.2 295.336 -393.616 295.336 -12270.5 -26.1044 -380.371 -23.8565 -13674.8 GPRESSURE: 3139700 902.946 102.712 -368.654 181.437 169.172 -83.5287 -139.16 -66.6557 -1606.07 PRESSAVG: 3139700 818.972 22.9291 -39.9325 22.9291 358.373 21.493 -30.2125 22.0118 -1163.45 GPRESSAVG: 3139700 816.348 22.4038 -32.3034 28.9946 350.562 16.5669 -10.7031 16.9593 -1165.99 ENERGY: 3139700 6463.2130 12381.0865 5049.6064 233.7107 -113404.9641 1191.5518 2.2188 0.0000 35458.9720 -52624.6049 310.6695 -88083.5769 -52436.5187 311.2202 -12510.1578 -177.9854 454827.5777 4.6331 0.3051 SMD 3139800 -15.9838 -3.49818 -26.0903 0 -0 24.421 PRESSURE: 3139800 -11820.9 -131.854 -260.655 -131.854 -12337.3 -475.283 -248.894 -477.42 -13792.9 GPRESSURE: 3139800 714.163 -13.6018 -184.304 92.8289 57.7333 -145.897 -204.307 -148.258 -1409.63 PRESSAVG: 3139800 837.93 69.5056 -139.699 69.5056 390.172 -71.3345 -126.422 -73.8822 -1182.28 GPRESSAVG: 3139800 832.512 61.4862 -146.553 58.2578 385.575 -76.5873 -132.028 -62.8151 -1184.41 ENERGY: 3139800 6376.3937 12370.2705 5002.7928 255.5480 -113325.6013 1151.9326 2.4477 0.0000 35530.4287 -52635.7873 311.2955 -88166.2160 -52439.2821 311.4694 -12650.3602 -212.5765 454606.7724 15.2732 11.2247 SMD 3139900 -15.7972 -3.3137 -26.0041 0 0 -5.85566 PRESSURE: 3139900 -11190.8 -189.682 3.07986 -189.682 -11585.5 -365.517 12.6657 -352.065 -12999.7 GPRESSURE: 3139900 1118.34 -18.5961 -209.088 -18.0818 492.439 201.613 57.9006 125.172 -847.66 PRESSAVG: 3139900 832.943 90.2162 -89.4657 90.2162 281.514 -128.985 -79.7797 -127.143 -1118.75 GPRESSAVG: 3139900 831.283 86.6529 -80.9352 100.868 288.48 -128.938 -87.8877 -123.421 -1119.91 ENERGY: 3139900 6448.8628 12446.7047 5002.0641 239.3637 -113207.2987 1112.9126 3.9526 0.0000 35327.6630 -52625.7752 309.5190 -87953.4382 -52435.9083 310.7052 -11925.3262 254.3722 454553.9246 -1.4303 -0.0504 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3140000 -15.5561 -3.11061 -25.81 0 0 -73.6307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3140000 -10972.6 -103.314 -251.811 -103.314 -11750.2 -295.691 -247.895 -284.619 -12793.7 GPRESSURE: 3140000 907.315 -210.075 -218.032 -124.829 304.144 -169.934 -278.448 -188.666 -929.632 PRESSAVG: 3140000 747.578 66.5806 -99.2533 66.5806 367.539 -79.848 -86.3692 -76.6931 -1120.6 GPRESSAVG: 3140000 749.811 82.4676 -115.583 63.8186 367.729 -76.308 -87.0675 -87.5856 -1113.48 TIMING: 3140000 CPU: 43152.9, 0.0231008/step Wall: 43152.9, 0.0231007/step, 26.4311 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140000 6366.9293 12443.8562 5062.9111 246.7338 -113208.1197 1074.4729 2.7164 0.0000 35386.4525 -52624.0475 310.0341 -88010.5000 -52430.0337 310.8315 -11838.8302 93.9426 454628.3639 -1.8280 1.3518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3140000 WRITING COORDINATES TO DCD FILE AT STEP 3140000 WRITING COORDINATES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART VELOCITIES SMD 3140100 -15.4934 -2.96155 -25.9374 0 0 -29.7424 PRESSURE: 3140100 -11002.3 -0.180906 -401.131 -0.180906 -11471.7 -264.353 -391.201 -265.333 -12944.4 GPRESSURE: 3140100 1255.73 -102.938 -142.598 0.0247721 706.538 -106.188 -86.5732 -19.1977 -625.905 PRESSAVG: 3140100 746.773 -10.5939 -11.9867 -10.5939 346.087 -47.769 -8.05544 -41.4382 -1157.9 GPRESSAVG: 3140100 751.693 -20.0089 -12.5771 -16.0047 355.827 -51.3881 2.38198 -48.895 -1157.22 ENERGY: 3140100 6452.5602 12541.2792 5000.7586 237.8709 -113566.9233 1315.8895 1.9038 0.0000 35372.0212 -52644.6399 309.9077 -88016.6611 -52467.3817 310.0900 -11806.1125 445.4555 454215.1722 -21.6786 -16.5665 SMD 3140200 -15.6833 -3.20982 -25.6675 0 0 -123.857 PRESSURE: 3140200 -11814.2 -136.063 -171.006 -136.063 -12119.2 8.58303 -168.586 25.5655 -13466.7 GPRESSURE: 3140200 584.961 30.776 -20.8033 121.803 106.696 239.103 -155.879 11.6844 -1351.9 PRESSAVG: 3140200 721.251 64.0559 -73.8126 64.0559 340.671 -9.27597 -68.145 3.53114 -1077.63 GPRESSAVG: 3140200 720.625 52.8896 -61.9874 70.7287 340.564 -5.29329 -68.6044 -0.470762 -1080.39 ENERGY: 3140200 6611.2793 12387.0130 5067.1548 242.4726 -113133.9264 926.0755 1.6034 0.0000 35188.0851 -52710.2428 308.2961 -87898.3279 -52524.2807 309.8076 -12466.6674 -220.0824 456154.7097 -5.2367 -6.4003 SMD 3140300 -16.0017 -3.49308 -26.0874 0 -0 21.6707 PRESSURE: 3140300 -11736.1 551.031 -85.0478 551.031 -12487.3 243.755 -89.8392 253.357 -12972.3 GPRESSURE: 3140300 735.813 305.316 -91.7557 308.449 95.9751 357.217 -282.421 188.492 -1030.61 PRESSAVG: 3140300 724.902 114.727 -64.6911 114.727 427.041 68.4898 -66.2349 81.0898 -1174.06 GPRESSAVG: 3140300 725.123 129.216 -71.7759 109.128 424.723 61.8328 -72.8561 92.6203 -1177.38 ENERGY: 3140300 6498.1387 12362.6714 5046.3857 260.7475 -113356.3092 1036.0481 2.0821 0.0000 35351.1946 -52799.0411 309.7252 -88150.2357 -52615.8338 310.2752 -12398.5405 -66.2735 454768.0670 -7.3727 -9.1774 SMD 3140400 -16.151 -3.4905 -25.8748 0 0 -52.5301 PRESSURE: 3140400 -12132.9 25.977 -126.324 25.977 -11992.2 -157.297 -126.603 -157.156 -13163.8 GPRESSURE: 3140400 555.545 77.8005 -112.889 -87.2528 416.341 62.0181 -304.932 -363.786 -828.085 PRESSAVG: 3140400 739.684 105.285 -83.1512 105.285 401.12 8.94022 -86.4074 10.0168 -1032.54 GPRESSAVG: 3140400 741.248 97.9222 -77.3206 90.8989 395.237 6.35599 -86.0202 9.16523 -1029.05 ENERGY: 3140400 6524.5552 12461.1613 5061.6521 223.3920 -113627.6646 1139.1143 3.1492 0.0000 35340.6749 -52873.9656 309.6330 -88214.6404 -52693.6423 310.9966 -12429.6497 47.9335 454506.7378 36.0880 35.8106 SMD 3140500 -15.9479 -3.36744 -26.0404 0 -0 4.66113 PRESSURE: 3140500 -11742.6 90.6895 57.8304 90.6895 -11942.3 106.107 58.0794 105.924 -13617.1 GPRESSURE: 3140500 688.23 54.7867 50.5869 114.407 390.552 -128.402 -32.0427 72.88 -1166.11 PRESSAVG: 3140500 788.5 56.8516 -92.8464 56.8516 441.15 -4.21934 -72.4861 -27.3935 -1166.5 GPRESSAVG: 3140500 781.793 50.5919 -100.956 70.0918 438.182 8.7298 -67.7022 -32.7747 -1162.97 ENERGY: 3140500 6481.4574 12296.8615 5014.1551 217.0496 -113325.7635 1191.6459 2.1869 0.0000 35185.4496 -52936.9575 308.2730 -88122.4071 -52750.7313 309.5161 -12434.0001 -29.1099 455220.5634 21.0510 19.0019 SMD 3140600 -15.8433 -4.03385 -26.1093 0 -0 28.2359 PRESSURE: 3140600 -11345.3 389.128 -288.383 389.128 -11319.1 -28.9466 -288.045 -31.353 -13412 GPRESSURE: 3140600 916.26 360.707 -220.124 222.458 647.767 -56.9167 -246.828 -114.664 -1095.02 PRESSAVG: 3140600 765.683 56.9739 -26.5681 56.9739 472.617 71.7406 -28.0036 69.5319 -1220.62 GPRESSAVG: 3140600 764.225 63.7258 -28.4247 60.6776 470.308 58.213 -22.8659 78.6189 -1225.75 ENERGY: 3140600 6485.9168 12290.3946 5027.5896 269.4454 -113636.5428 1343.5317 1.5365 0.0000 35300.1206 -52918.0076 309.2777 -88218.1282 -52732.7712 309.3946 -12025.4787 156.3369 454719.3167 5.8939 2.9283 SMD 3140700 -16.0865 -3.90497 -25.5222 0 0 -176.076 PRESSURE: 3140700 -11791.4 8.83771 -49.3325 8.83771 -11571.6 -41.7169 -35.5139 -39.8857 -14060.3 GPRESSURE: 3140700 467.065 157.889 -48.3477 -74.8669 338.156 67.2903 -17.1965 91.1113 -1606.61 PRESSAVG: 3140700 786.238 47.2012 -109.716 47.2012 405.528 -64.9765 -102.973 -62.5405 -1224.84 GPRESSAVG: 3140700 788.184 49.1898 -102.988 41.5608 409.386 -57.8205 -113.992 -62.6256 -1223.04 ENERGY: 3140700 6459.0959 12325.1473 5008.1205 249.9099 -113347.5734 1218.3306 3.1670 0.0000 35129.9311 -52953.8711 307.7866 -88083.8022 -52771.0826 309.2416 -12474.4457 -267.1299 456144.4462 -11.0251 -8.4886 SMD 3140800 -15.9965 -3.72397 -25.5955 0 0 -150.953 PRESSURE: 3140800 -11213.4 -125.736 -260.47 -125.736 -11152.4 -54.5763 -247.684 -40.6762 -13247.5 GPRESSURE: 3140800 916.182 -144.849 -22.0368 -93.4323 798.945 115.281 -250.556 73.8703 -711.009 PRESSAVG: 3140800 742.983 -33.9584 -67.6388 -33.9584 487.395 72.3597 -51.1081 80.9254 -1205.72 GPRESSAVG: 3140800 748.976 -38.0941 -77.8315 -27.2969 487.3 69.8064 -45.1937 74.2924 -1202.32 ENERGY: 3140800 6485.9258 12322.0194 5010.3245 240.2474 -113668.3610 1367.9536 3.0295 0.0000 35243.9621 -52994.8986 308.7857 -88238.8607 -52811.8746 309.7588 -11871.0915 334.7060 454301.9078 8.2192 11.3199 SMD 3140900 -16.1035 -3.56962 -25.5035 0 0 -183.239 PRESSURE: 3140900 -11791.5 -183.353 -383.804 -183.353 -11670.7 -172.343 -366.098 -163.094 -13308.1 GPRESSURE: 3140900 410.066 -349.516 -208.369 -178.53 525.766 -212.63 -138.176 -50.1497 -1045.07 PRESSAVG: 3140900 611.87 77.6102 -24.2766 77.6102 543.041 -0.772177 -9.83664 8.84137 -1161.43 GPRESSAVG: 3140900 607.912 79.3357 -11.9913 78.4563 546.749 -6.63707 -21.5056 13.6375 -1166.03 ENERGY: 3140900 6496.3655 12415.1687 5018.4437 257.9960 -113490.4342 1259.0776 2.1916 0.0000 34954.0550 -53087.1362 306.2457 -88041.1912 -52898.2434 308.8676 -12256.7627 -36.4141 455424.9216 -2.1738 -3.7894 SMD 3141000 -15.8522 -3.95512 -25.7045 0 0 -113.77 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3141000 -11946 30.7056 -318.137 30.7056 -11640.7 -198.199 -304.927 -205.895 -13136.7 GPRESSURE: 3141000 482.396 47.1055 -242.542 -54.4223 661.395 -189.594 4.25512 -113.083 -787.351 PRESSAVG: 3141000 669.606 -63.9177 -85.6158 -63.9177 386.536 6.6746 -73.4338 5.78218 -1063.85 GPRESSAVG: 3141000 670.367 -53.4429 -92.4215 -69.3963 385.048 4.99225 -62.7182 -2.06158 -1061.85 TIMING: 3141000 CPU: 43176, 0.0231/step Wall: 43176, 0.0231/step, 26.4239 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3141000 6513.4276 12320.0245 5033.0140 222.4909 -113853.2924 1576.7755 1.7464 0.0000 35095.7647 -53090.0489 307.4873 -88185.8136 -52910.1004 309.2886 -12241.1644 118.8132 455143.8169 -2.5689 -2.1448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3141000 WRITING COORDINATES TO DCD FILE AT STEP 3141000 WRITING COORDINATES TO RESTART FILE AT STEP 3141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3141000 FINISHED WRITING RESTART VELOCITIES SMD 3141100 -15.7737 -4.30852 -25.7394 0 0 -102 PRESSURE: 3141100 -11477.4 -133.028 -5.86981 -133.028 -11655.6 1.92965 10.8132 -1.27386 -13326.4 GPRESSURE: 3141100 647.556 -126.476 45.2593 -91.7482 459.474 -237.974 56.7339 67.5136 -1248.46 PRESSAVG: 3141100 704.33 30.9219 -12.8694 30.9219 457.064 47.7427 3.20076 39.5749 -1157.92 GPRESSAVG: 3141100 703.941 30.501 -2.71412 27.5 457.666 49.2734 2.18971 39.2696 -1159.33 ENERGY: 3141100 6297.9510 12375.3019 5025.4509 259.0360 -113774.5381 1316.6726 2.5675 0.0000 35373.0759 -53124.4822 309.9169 -88497.5581 -52936.4017 308.8992 -12153.1212 -47.1445 455862.7852 1.1568 0.7601 SMD 3141200 -16.2511 -4.33328 -25.9381 0 0 -33.3062 PRESSURE: 3141200 -12060.3 -165.381 254.325 -165.381 -11959.5 289.088 262.218 282.012 -12739 GPRESSURE: 3141200 453.85 29.0603 283.416 -19.3086 204.457 44.0522 262.741 29.7926 -747.469 PRESSAVG: 3141200 652.347 -7.81273 -91.8191 -7.81273 377.949 -46.4205 -81.9755 -52.1524 -1024.77 GPRESSAVG: 3141200 657.54 -5.55947 -89.0853 -9.29043 369.17 -34.4651 -93.2789 -55.8493 -1023.47 ENERGY: 3141200 6421.2755 12272.0734 5017.5648 244.3426 -113805.7349 1368.1764 1.7631 0.0000 35360.5499 -53119.9892 309.8071 -88480.5391 -52934.7091 309.6525 -12252.9390 -29.7205 456975.6994 1.8410 1.0784 SMD 3141300 -16.2553 -4.17232 -26.1121 0 -0 26.7929 PRESSURE: 3141300 -11528.4 -66.2478 -291.246 -66.2478 -11903.7 82.288 -280.126 88.6335 -13439.9 GPRESSURE: 3141300 977.861 120.428 -231.05 5.30227 462.085 8.22341 -115.537 55.6615 -1114.6 PRESSAVG: 3141300 714.08 -9.0977 -66.4204 -9.0977 373.412 66.0217 -57.5213 68.1684 -1202.98 GPRESSAVG: 3141300 710.767 -21.2138 -75.4647 -3.20919 382.781 63.8697 -44.3697 80.4614 -1201.2 ENERGY: 3141300 6505.9882 12332.9469 5068.2881 257.6940 -114097.3466 1566.6142 1.7528 0.0000 35126.9556 -53237.1068 307.7605 -88364.0624 -53056.7856 309.3743 -12290.6743 108.4495 455383.8710 -38.4949 -35.8845 SMD 3141400 -16.32 -4.19862 -26.1603 0 -0 43.1943 PRESSURE: 3141400 -11567.7 -188.17 4.57572 -188.17 -12343.5 114.263 12.3581 111.947 -13155 GPRESSURE: 3141400 494.952 -73.0278 45.2174 -129.417 -18.5283 15.8951 48.9464 140.156 -1010.05 PRESSAVG: 3141400 784.138 22.0527 -132.213 22.0527 330.072 -37.332 -121.461 -34.8471 -1100.66 GPRESSAVG: 3141400 778.311 26.5895 -135.61 17.9384 337.476 -43.4663 -118.236 -36.4866 -1104.58 ENERGY: 3141400 6387.0516 12399.9698 4973.0813 261.9834 -113901.9754 1354.1571 2.8148 0.0000 35289.7631 -53233.1542 309.1870 -88522.9173 -53038.5157 309.7715 -12355.3904 -177.8746 456048.8447 4.5158 3.7341 SMD 3141500 -16.5981 -4.48224 -25.896 0 0 -48.9799 PRESSURE: 3141500 -11630.9 101.852 137.695 101.852 -11986.9 14.5021 143.384 5.06478 -12932.1 GPRESSURE: 3141500 870.654 171.661 264.807 49.4929 387.045 53.8649 92.2969 -102.102 -765.949 PRESSAVG: 3141500 808.777 72.5716 -22.6201 72.5716 286.747 11.9279 -17.3705 8.29434 -1141.78 GPRESSAVG: 3141500 808.739 73.3082 -16.9087 76.0467 278.985 14.6472 -38.7207 4.53192 -1136.52 ENERGY: 3141500 6375.0038 12277.0481 5019.6464 240.0418 -113713.4434 1226.9500 1.1995 0.0000 35259.6983 -53313.8554 308.9235 -88573.5537 -53131.6772 309.0060 -12183.2883 163.9165 454823.1368 -15.4171 -16.2652 SMD 3141600 -16.8293 -4.74029 -26.1571 0 -0 41.3915 PRESSURE: 3141600 -11787.2 103.657 -202.184 103.657 -12088.3 400.522 -199.231 399.762 -12929.2 GPRESSURE: 3141600 701.667 -72.6993 -84.5991 186.378 314.591 475.455 -80.815 306.475 -738.34 PRESSAVG: 3141600 683.212 78.647 -32.3178 78.647 282.795 141.999 -26.7543 137.74 -992.346 GPRESSAVG: 3141600 686.367 73.9138 -34.0602 87.5898 285.966 143.608 -13.9734 143.506 -996.561 ENERGY: 3141600 6364.2718 12432.1464 5030.8212 248.6587 -113916.6583 1211.9024 2.2011 0.0000 35218.4453 -53408.2113 308.5621 -88626.6566 -53215.9547 308.4195 -12268.2345 92.6395 453494.4162 -8.7796 -8.0761 SMD 3141700 -17.2288 -4.4835 -26.3318 0 -0 101.714 PRESSURE: 3141700 -11203 236.245 -152.06 236.245 -12071.1 358.924 -135.532 356.63 -12984.4 GPRESSURE: 3141700 978.859 135.667 -134.096 286.978 313.639 206.049 -27.4985 254.929 -836.361 PRESSAVG: 3141700 635.245 11.2226 -74.8549 11.2226 325.212 129.787 -65.2134 130.622 -959.781 GPRESSAVG: 3141700 641.303 15.1673 -71.2199 0.108713 319.799 124.001 -62.8582 126.371 -970.402 ENERGY: 3141700 6361.2150 12287.1838 5052.2866 235.5215 -113786.3062 1240.1069 2.9007 0.0000 35143.6129 -53463.4787 307.9065 -88607.0917 -53280.3062 308.1617 -12086.1554 152.0454 453980.5168 0.2254 -3.1002 SMD 3141800 -16.7728 -4.13997 -26.2574 0 -0 75.5072 PRESSURE: 3141800 -11371.3 -101.797 -159.166 -101.797 -11480.9 22.742 -147.029 15.2413 -12780.1 GPRESSURE: 3141800 996.088 -39.8747 0.994017 33.294 887.172 -186.517 -149.361 151.163 -707.226 PRESSAVG: 3141800 745.952 -49.3686 -31.9466 -49.3686 366.32 213.539 -9.3804 202.296 -1117.72 GPRESSAVG: 3141800 739.604 -52.3957 -33.5275 -52.4723 365.577 208.039 -11.7404 199.649 -1110.74 ENERGY: 3141800 6427.3536 12419.9871 4996.2294 264.3313 -113847.3085 1357.4979 2.4604 0.0000 35051.4546 -53327.9941 307.0990 -88379.4488 -53150.4208 308.7323 -11877.4440 392.0110 452974.1335 -1.8147 -1.8543 SMD 3141900 -16.524 -4.40213 -25.747 0 0 -102.125 PRESSURE: 3141900 -11733.4 361.541 149.545 361.541 -12267.2 66.8777 157.751 66.8934 -13649.7 GPRESSURE: 3141900 620.533 272.087 224.178 371.686 41.7906 -24.6637 355.286 67.3867 -1584.83 PRESSAVG: 3141900 697.452 -98.848 -134.318 -98.848 369.005 149.202 -124.343 146.952 -1134.14 GPRESSAVG: 3141900 707.007 -98.8801 -135.07 -92.1072 370.009 152.218 -125.415 154.989 -1134.21 ENERGY: 3141900 6424.3844 12404.7745 5044.0027 229.6871 -113849.4705 1333.8060 1.7789 0.0000 35090.6219 -53320.4150 307.4422 -88411.0370 -53132.9071 308.9987 -12550.0765 -307.5031 453578.4372 -22.5620 -19.0655 SMD 3142000 -16.6397 -4.62246 -25.9997 0 0 -14.6896 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3142000 -11339.7 77.1009 -419.3 77.1009 -11247.4 223.202 -416.542 219.442 -12685.7 GPRESSURE: 3142000 1119.35 10.7421 -261.112 274.271 861.102 228.284 -200.731 191.402 -516.437 PRESSAVG: 3142000 801.045 16.6209 -63.2571 16.6209 230.367 106.636 -56.8462 106.61 -1061.79 GPRESSAVG: 3142000 796.895 17.0843 -73.153 23.0358 239.308 111.451 -54.0643 117.28 -1056.25 TIMING: 3142000 CPU: 43199, 0.0229799/step Wall: 43199, 0.0229799/step, 26.2801 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3142000 6424.3809 12282.6230 5051.2708 242.3152 -113743.6786 1423.1999 0.8553 0.0000 35135.3840 -53183.6496 307.8344 -88319.0335 -52999.5890 308.8399 -11757.6081 488.0062 453156.8337 -10.1277 -6.6818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3142000 WRITING COORDINATES TO DCD FILE AT STEP 3142000 WRITING COORDINATES TO RESTART FILE AT STEP 3142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3142000 FINISHED WRITING RESTART VELOCITIES SMD 3142100 -16.6201 -4.77197 -26.0254 0 0 -6.12146 PRESSURE: 3142100 -12235.5 -139.106 -196.593 -139.106 -12238.8 55.2884 -199.437 51.3164 -13560.1 GPRESSURE: 3142100 322.556 -69.5411 -105.162 -77.0767 66.9035 24.6946 -299.132 63.7897 -1378.47 PRESSAVG: 3142100 682.947 -26.2379 -83.6863 -26.2379 323.875 133.763 -83.0441 130.329 -1014.1 GPRESSAVG: 3142100 674.935 -14.4953 -79.3847 -38.6458 314.471 129.361 -76.6799 120.614 -1008.04 ENERGY: 3142100 6363.9800 12257.0136 5005.2204 250.2384 -113312.3597 1172.4891 0.8992 0.0000 35144.7617 -53117.7573 307.9165 -88262.5190 -52925.4548 309.3989 -12678.1207 -329.6713 455035.5327 -2.4246 -6.2099 SMD 3142200 -16.6756 -4.61489 -25.9142 0 0 -45.0834 PRESSURE: 3142200 -11134.6 39.0716 226.359 39.0716 -11543.2 100.099 222.359 98.9769 -13093.9 GPRESSURE: 3142200 1236.02 -62.3016 116.359 0.575519 746.355 167.793 65.8372 10.5922 -859.772 PRESSAVG: 3142200 771.799 87.5117 -13.8941 87.5117 336.921 120.398 -19.1744 117.229 -999.362 GPRESSAVG: 3142200 780.043 79.2171 -23.4587 103.28 336.936 125.501 -25.9593 106.915 -1004.71 ENERGY: 3142200 6403.0757 12281.6561 5042.3091 252.4458 -113512.9807 1371.6718 0.5789 0.0000 35129.4110 -53031.8323 307.7821 -88161.2433 -52849.2282 309.0422 -11923.9184 374.2018 453552.8572 36.4528 37.4241 SMD 3142300 -16.6028 -4.62532 -26.0203 0 0 -8.56886 PRESSURE: 3142300 -11392.8 -82.7895 479.901 -82.7895 -11415.6 134.652 472.833 128.199 -12976.8 GPRESSURE: 3142300 1025.25 73.5896 107.837 -30.3444 852.912 203.583 146.109 18.8803 -810.197 PRESSAVG: 3142300 739.699 75.5656 102.722 75.5656 166.402 85.3453 99.8374 83.1269 -982.249 GPRESSAVG: 3142300 738.806 64.1922 117.808 69.0597 167.391 84.5245 97.2867 85.9027 -985.61 ENERGY: 3142300 6402.1574 12281.5390 5060.6057 245.1553 -113533.9173 1323.7475 0.9311 0.0000 35253.4113 -52966.3701 308.8685 -88219.7813 -52784.0913 309.5987 -11928.3998 355.9881 453647.4406 -25.3825 -26.4710 SMD 3142400 -16.4331 -4.60257 -25.9258 0 0 -41.7489 PRESSURE: 3142400 -12118.4 -265.562 223.577 -265.562 -12561.8 203.984 219.865 195.113 -14178.6 GPRESSURE: 3142400 419.109 -231.632 228.045 -83.2533 -184.014 242.019 71.9534 217.049 -1539.78 PRESSAVG: 3142400 693.744 -73.0187 47.4071 -73.0187 327.765 64.4034 43.2693 59.0595 -981.431 GPRESSAVG: 3142400 684.767 -61.0521 40.9667 -72.1745 328.214 62.7784 45.0645 56.9784 -977.996 ENERGY: 3142400 6513.1872 12390.6810 5044.1141 240.2943 -113487.1271 1037.2039 0.7999 0.0000 35434.2707 -52826.5761 310.4530 -88260.8468 -52648.6305 310.8332 -12952.9421 -434.8945 453696.3376 13.3593 11.6618 SMD 3142500 -16.1018 -4.45143 -25.9012 0 0 -50.6634 PRESSURE: 3142500 -11443.2 -285.024 80.963 -285.024 -11757.5 55.3907 79.7351 46.8719 -13704 GPRESSURE: 3142500 834.384 -216.621 54.0007 -195.879 547.752 98.8264 12.7361 -69.9581 -1237.81 PRESSAVG: 3142500 813.908 -47.3483 -49.529 -47.3483 538.258 -38.3647 -49.7573 -48.6126 -1235.03 GPRESSAVG: 3142500 814.676 -51.3564 -47.4812 -46.1364 536.331 -30.6611 -48.4377 -46.5705 -1231.25 ENERGY: 3142500 6434.0048 12477.7275 5019.6748 251.9848 -113434.8413 1030.6184 0.9314 0.0000 35394.6506 -52825.2490 310.1059 -88219.8996 -52640.7895 310.8817 -12301.5461 48.1084 454118.1833 39.0463 39.9191 SMD 3142600 -16.4056 -4.44877 -25.7171 0 0 -114.966 PRESSURE: 3142600 -11449.3 91.6627 -55.2748 91.6627 -12044.8 433.874 -51.805 434.651 -13493.6 GPRESSURE: 3142600 745.245 -97.5329 -186.335 155.083 395.355 261.709 -217.026 233.494 -1052.29 PRESSAVG: 3142600 753.239 -57.8497 -83.1158 -57.8497 451.168 61.19 -82.1985 58.0276 -1251 GPRESSAVG: 3142600 750.526 -56.3884 -83.1454 -59.7801 449.117 56.2111 -80.4606 57.769 -1259.67 ENERGY: 3142600 6390.7447 12440.0384 5091.8700 247.7039 -113355.7278 1268.2778 1.3802 0.0000 35198.4423 -52717.2706 308.3869 -87915.7129 -52532.3401 310.2850 -12329.2417 29.4351 454039.2584 -15.5321 -20.0105 SMD 3142700 -16.5547 -4.67496 -25.9201 0 0 -44.784 PRESSURE: 3142700 -11695.2 -4.30381 78.7407 -4.30381 -12241.6 67.931 82.9434 56.2092 -13572.7 GPRESSURE: 3142700 733.341 170.038 134.25 165.745 136.307 211.815 -51.3754 179.054 -1293.79 PRESSAVG: 3142700 827.535 -18.7947 22.1683 -18.7947 373.558 90.4825 26.678 85.9571 -1148 GPRESSAVG: 3142700 836.855 -14.1723 20.5511 -25.177 371.922 87.3576 28.7899 90.296 -1140.66 ENERGY: 3142700 6452.1013 12310.6476 5061.0177 230.8558 -113248.7049 1097.1987 1.8623 0.0000 35461.0792 -52633.9422 310.6879 -88095.0214 -52445.8438 311.2649 -12503.1883 -141.3819 454750.2094 17.6992 22.7050 SMD 3142800 -16.7167 -4.8223 -26.0285 0 0 -7.47248 PRESSURE: 3142800 -11506.4 92.5937 -83.2788 92.5937 -11660.7 -616.004 -81.611 -629.22 -13081.6 GPRESSURE: 3142800 624.696 61.9579 -122.17 165.18 501.008 -450.632 -182.448 -319.723 -1060.99 PRESSAVG: 3142800 888.806 -30.2077 -18.3049 -30.2077 318.842 -172.45 -15.3851 -187.619 -1240.64 GPRESSAVG: 3142800 888.957 -37.6949 -13.8819 -23.4908 325.79 -171.336 -26.0597 -184.705 -1245.45 ENERGY: 3142800 6417.6782 12380.1335 5093.2999 244.3064 -113483.3020 1396.6592 2.4274 0.0000 35398.1617 -52550.6358 310.1367 -87948.7975 -52371.3871 311.3025 -12082.9167 21.5728 454353.2815 -10.9978 -10.2335 SMD 3142900 -16.6094 -4.88825 -25.7657 0 0 -99.1124 PRESSURE: 3142900 -11114.1 -308.508 126.045 -308.508 -11922.9 -227.579 132.783 -228.85 -13442.2 GPRESSURE: 3142900 1178.49 91.2727 98.1535 -212.859 327.439 -192.043 -40.7217 -73.5369 -1138.77 PRESSAVG: 3142900 859.896 24.8112 18.3855 24.8112 276.162 -163.403 22.9698 -168.64 -1109.76 GPRESSAVG: 3142900 851.871 27.9897 17.358 19.3656 264.996 -164.831 19.6575 -168.005 -1106.28 ENERGY: 3142900 6407.1095 12356.4579 5080.4297 262.3478 -113516.0425 1351.1269 2.8901 0.0000 35541.4645 -52514.2162 311.3922 -88055.6807 -52332.8355 312.0175 -12159.7408 122.3865 454991.2696 8.7674 3.5279 SMD 3143000 -16.3974 -4.80111 -26.0765 0 -0 8.50594 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3143000 -11273.5 -62.6781 -18.1915 -62.6781 -12704 690.627 -12.3061 692.905 -13817.5 GPRESSURE: 3143000 888.985 -55.4829 7.4866 87.305 -135.787 459.478 12.4945 549.966 -1642.29 PRESSAVG: 3143000 933.652 28.6676 -38.7426 28.6676 292.805 -81.9668 -30.0861 -80.146 -1182.71 GPRESSAVG: 3143000 935.285 35.146 -43.8448 23.011 301.429 -87.2933 -16.2411 -95.8793 -1186.94 TIMING: 3143000 CPU: 43222.1, 0.0230938/step Wall: 43222.1, 0.0230938/step, 26.4039 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3143000 6416.6887 12493.1714 5055.8610 235.6377 -113516.6266 1253.5065 2.7743 0.0000 35572.6772 -52486.3097 311.6657 -88058.9870 -52291.1084 313.0912 -12598.3256 -296.3633 454303.0419 14.5837 16.5909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3143000 WRITING COORDINATES TO DCD FILE AT STEP 3143000 WRITING COORDINATES TO RESTART FILE AT STEP 3143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3143000 FINISHED WRITING RESTART VELOCITIES SMD 3143100 -15.972 -4.48875 -25.8834 0 0 -58.9326 PRESSURE: 3143100 -11095.5 -128.731 -422.308 -128.731 -11694.1 71.3716 -428.553 75.4404 -13073.1 GPRESSURE: 3143100 896.936 -236.597 -392.402 -194.059 496.942 -210.559 -399.798 -217.103 -953.496 PRESSAVG: 3143100 961.658 31.5535 -91.6668 31.5535 341.94 7.10538 -90.6228 9.97812 -1235.37 GPRESSAVG: 3143100 963.601 14.6508 -76.4293 32.6944 337.132 12.4426 -100.75 17.8373 -1229.74 ENERGY: 3143100 6310.2331 12243.7047 5058.4715 241.7781 -113272.9488 1266.8807 1.6369 0.0000 35628.9608 -52521.2830 312.1588 -88150.2438 -52336.6064 311.0747 -11954.2448 146.7938 454868.3574 22.7422 23.6634 SMD 3143200 -15.7083 -4.11289 -25.7026 0 0 -122.083 PRESSURE: 3143200 -11065.1 283.37 -293.299 283.37 -11967.4 156.661 -299.184 161.63 -13143.9 GPRESSURE: 3143200 906.11 186.861 -328.053 206.478 283.581 1.9543 -238.319 -147.517 -908.151 PRESSAVG: 3143200 871.472 44.592 -162.577 44.592 288.561 83.8789 -166.951 88.8748 -1203.71 GPRESSAVG: 3143200 864.057 45.1557 -162.444 54.1903 294.051 86.1719 -165 90.8049 -1203.95 ENERGY: 3143200 6352.7259 12326.2148 5020.6502 251.9835 -113210.5912 1222.7831 1.1260 0.0000 35465.2627 -52569.8451 310.7246 -88035.1077 -52385.3981 310.4409 -12058.7696 93.8469 455139.7688 -14.5579 -15.2807 LDB: ============= START OF LOAD BALANCING ============== 43234.3 LDB: ============== END OF LOAD BALANCING =============== 43234.3 SMD 3143300 -15.8417 -4.01484 -25.953 0 0 -35.44 PRESSURE: 3143300 -11566.6 -1.3634 -382.307 -1.3634 -12171.2 -147.063 -385.691 -152.358 -12887.9 GPRESSURE: 3143300 540.894 -0.263928 -325.989 5.54611 -110.839 -40.3777 -188.107 -54.7796 -987.306 PRESSAVG: 3143300 838.611 -16.6585 -103.854 -16.6585 291.15 18.7781 -108.327 18.7001 -1183.6 GPRESSAVG: 3143300 845.555 -11.7923 -119.879 -15.6316 294.993 20.9933 -106.187 17.4536 -1183.52 ENERGY: 3143300 6342.7381 12482.6804 5019.7999 231.7162 -113185.7127 1025.9461 0.9644 0.0000 35463.9781 -52617.8895 310.7133 -88081.8676 -52426.5739 310.7441 -12208.5233 -185.7507 455582.0596 -17.9451 -14.3255 LDB: ============= START OF LOAD BALANCING ============== 43236.6 LDB: TIME 43236.6 LOAD: AVG 1.50538 MAX 1.55747 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22319 LDB: TIME 43236.6 LOAD: AVG 1.50538 MAX 1.55747 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22319 LDB: ============== END OF LOAD BALANCING =============== 43236.6 SMD 3143400 -15.8364 -4.31684 -26.0181 0 0 -13.1829 PRESSURE: 3143400 -10777 -67.1036 19.5769 -67.1036 -12111.2 -250.188 17.9266 -248.374 -13569.9 GPRESSURE: 3143400 953.634 -50.3761 -240.607 -79.9927 -177.852 -7.25069 -148.706 4.80777 -1709.67 PRESSAVG: 3143400 867.568 -69.0144 -44.6903 -69.0144 312.434 9.27184 -45.4853 10.1583 -1066.49 GPRESSAVG: 3143400 869.147 -61.3096 -39.7989 -72.1971 308.214 3.26913 -46.4181 21.614 -1074.31 ENERGY: 3143400 6354.5080 12302.5469 5023.1125 256.8579 -112849.6307 917.6477 1.0543 0.0000 35362.3451 -52631.5584 309.8229 -87993.9035 -52443.3468 310.5907 -12152.6774 -311.2966 455695.6635 37.8371 34.3489 SMD 3143500 -15.9388 -4.4139 -25.8728 0 0 -63.9868 PRESSURE: 3143500 -11364 59.7366 -71.0349 59.7366 -12031.4 -108.876 -66.9002 -112.633 -13047.8 GPRESSURE: 3143500 642.62 -16.7144 -214.282 -6.52676 207.612 65.504 -179.573 154.971 -930.849 PRESSAVG: 3143500 868.1 -69.2709 -35.1425 -69.2709 114.244 37.6595 -34.5899 34.7086 -1061.55 GPRESSAVG: 3143500 871.642 -80.8483 -34.29 -66.3582 117.279 39.2964 -43.357 24.7139 -1063.86 ENERGY: 3143500 6319.9844 12368.6749 5068.0649 222.3157 -113105.4173 1047.9128 1.1735 0.0000 35450.0073 -52627.2839 310.5909 -88077.2912 -52434.3095 310.5301 -12147.7299 -26.8727 456023.3090 -26.4035 -24.9801 SMD 3143600 -16.2882 -4.36246 -25.8211 0 0 -82.2941 PRESSURE: 3143600 -11918.2 -358.081 -38.4315 -358.081 -12406.9 -320.298 -42.7806 -320.129 -13606.8 GPRESSURE: 3143600 220.189 -355.489 -53.6181 -222.671 -179.556 -192.138 -206.682 -184.865 -1384.92 PRESSAVG: 3143600 781.838 -2.50981 -68.7591 -2.50981 260.696 78.6754 -69.5574 75.9566 -1026.78 GPRESSAVG: 3143600 778.553 9.34115 -71.1119 -1.72993 262.862 78.5244 -72.5774 78.9226 -1021.46 ENERGY: 3143600 6478.5014 12391.8089 5009.7145 236.7508 -113200.0486 1006.3197 0.5069 0.0000 35488.7173 -52587.7290 310.9301 -88076.4463 -52404.8391 311.2332 -12643.9692 -448.0943 455438.2138 5.2499 6.6526 SMD 3143700 -16.7797 -4.54727 -25.9043 0 0 -53.7535 PRESSURE: 3143700 -11017.1 211.452 -77.1872 211.452 -11600.7 224.094 -72.785 216.019 -13261.9 GPRESSURE: 3143700 1001.58 63.1713 139.292 134.566 584.277 197.531 -78.2238 208.795 -1148.15 PRESSAVG: 3143700 800.372 -58.1964 -57.1002 -58.1964 309.806 20.4046 -57.2458 15.1943 -1100.01 GPRESSAVG: 3143700 800.176 -61.3077 -49.4894 -70.0989 305.09 17.0077 -42.1212 2.07054 -1098.35 ENERGY: 3143700 6409.5119 12349.6037 5028.3173 238.9143 -113251.2871 1202.4899 1.0227 0.0000 35400.0017 -52621.4256 310.1528 -88021.4273 -52438.2685 311.1121 -11959.8954 145.9020 455109.9562 3.3884 2.3051 SMD 3143800 -16.5086 -4.25345 -25.4431 0 0 -214.305 PRESSURE: 3143800 -11189.7 -155.173 229.674 -155.173 -12184.3 -98.4925 243.712 -101.581 -13273 GPRESSURE: 3143800 1058.79 7.49109 237.165 -86.9261 280.558 -64.4962 269.279 3.39377 -1209.46 PRESSAVG: 3143800 869.818 -53.6547 -12.101 -53.6547 185.524 66.3802 -2.50769 60.1271 -1056.78 GPRESSAVG: 3143800 865.687 -57.9177 -16.6574 -57.393 190.524 74.7799 3.91988 53.1372 -1059.4 ENERGY: 3143800 6479.5615 12386.7669 5085.1162 252.5223 -113424.4643 1250.5645 1.1817 0.0000 35242.1115 -52726.6397 308.7695 -87968.7512 -52545.1825 310.5416 -12215.6495 43.2966 454125.6868 -0.4803 -1.0622 SMD 3143900 -16.26 -4.11563 -25.6845 0 0 -130.811 PRESSURE: 3143900 -11262 199.228 -309.685 199.228 -11754.4 -71.4033 -299.521 -77.5557 -12786.6 GPRESSURE: 3143900 1222.01 -41.2203 -142.521 186.781 590.755 -11.9495 -73.5375 45.4584 -860.504 PRESSAVG: 3143900 866.721 -121.112 -22.2932 -121.112 281.669 -61.199 -8.94334 -67.8087 -1073.58 GPRESSAVG: 3143900 872.033 -120.802 -15.9563 -108.527 278.798 -65.511 -21.1112 -47.4222 -1067.39 ENERGY: 3143900 6320.8245 12359.5920 5041.4416 267.7901 -113151.9556 1135.9323 1.5119 0.0000 35385.7329 -52639.1301 310.0278 -88024.8631 -52460.5841 311.0540 -11934.3319 317.4202 455450.3390 24.9359 27.8144 SMD 3144000 -16.5878 -4.60731 -26.2091 0 -0 51.1013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3144000 -11279.2 -133.296 -188.745 -133.296 -11499.2 -146.371 -181.967 -154.602 -13162.1 GPRESSURE: 3144000 990.237 -117.979 -195.665 36.9567 806.418 -165.386 20.6652 -223.482 -983.608 PRESSAVG: 3144000 771.377 83.0132 28.1215 83.0132 247.895 52.4902 34.4208 44.472 -1046.09 GPRESSAVG: 3144000 777.77 83.8444 18.271 84.2133 245.605 51.6002 38.9524 27.6616 -1051.4 TIMING: 3144000 CPU: 43245.3, 0.0232563/step Wall: 43245.3, 0.0232563/step, 26.5833 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3144000 6394.4145 12363.1180 5073.1537 250.3665 -113476.5812 1229.8344 1.3641 0.0000 35516.1496 -52648.1805 311.1704 -88164.3300 -52463.9151 311.0412 -11980.1467 271.0156 454550.7679 -8.9405 -9.3406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3144000 WRITING COORDINATES TO DCD FILE AT STEP 3144000 WRITING COORDINATES TO RESTART FILE AT STEP 3144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3144000 FINISHED WRITING RESTART VELOCITIES SMD 3144100 -16.9458 -4.85959 -25.929 0 0 -46.5479 PRESSURE: 3144100 -11574.5 -381.302 -48.0159 -381.302 -12542.1 309.147 -44.6172 300.875 -13751.8 GPRESSURE: 3144100 544.168 -151.622 135.51 -148.003 148.16 65.2674 215.548 272.043 -1409.47 PRESSAVG: 3144100 792.509 -8.30594 48.9212 -8.30594 363.648 119.411 56.6403 110.901 -1059.48 GPRESSAVG: 3144100 779.229 -2.38322 45.7433 -4.72261 363.914 115.05 51.2019 125.918 -1056.03 ENERGY: 3144100 6403.0173 12386.6011 5033.2625 255.1460 -113032.0318 1041.9074 1.0714 0.0000 35211.0229 -52700.0031 308.4971 -87911.0260 -52518.1198 311.2397 -12622.8166 -239.0466 455901.6294 32.2254 29.0385 SMD 3144200 -16.9014 -4.86602 -26.1783 0 -0 39.7067 PRESSURE: 3144200 -11625.7 -283.948 320.199 -283.948 -12102.4 327.248 328.981 329.779 -12756.3 GPRESSURE: 3144200 663.718 -254.63 -44.3429 50.3982 443.523 168.762 236.186 272.331 -950.776 PRESSAVG: 3144200 693.621 -47.1039 40.7411 -47.1039 391.343 161.761 47.6017 160.448 -1074.14 GPRESSAVG: 3144200 687.89 -53.7778 42.3468 -47.4419 395.327 163.949 51.7941 162.539 -1081.14 ENERGY: 3144200 6334.2532 12333.8156 5047.5942 260.8415 -113024.7605 945.7275 1.3192 0.0000 35423.9936 -52677.2155 310.3630 -88101.2092 -52491.6616 310.2541 -12161.4791 52.1549 456290.7767 3.6089 0.6909 SMD 3144300 -16.9476 -4.15078 -25.6891 0 0 -130.59 PRESSURE: 3144300 -11210.5 -20.0818 177.085 -20.0818 -11625 497.332 204.677 486.952 -12435.7 GPRESSURE: 3144300 794.504 147.639 111.062 -0.540221 361.245 501.688 127.331 414.51 -725.809 PRESSAVG: 3144300 678.407 -25.9716 86.1836 -25.9716 450.594 103.425 99.5451 107.152 -1116.02 GPRESSAVG: 3144300 687.059 -27.2997 99.7084 -32.4308 436.173 107.395 98.6549 100.44 -1113.9 ENERGY: 3144300 6281.3953 12411.5628 4957.4557 250.0780 -113729.1928 1526.9608 1.7515 0.0000 35630.6987 -52669.2900 312.1740 -88299.9888 -52480.0184 311.0912 -11757.0446 143.3134 455521.7108 4.3277 3.1092 SMD 3144400 -16.5728 -4.33133 -25.9524 0 0 -39.4777 PRESSURE: 3144400 -12108.1 19.6634 356.771 19.6634 -12714.8 -87.3199 366.352 -84.6406 -13178.6 GPRESSURE: 3144400 102.336 22.3664 367.745 -54.0329 -286.616 -74.6213 303.187 -79.8917 -1129.94 PRESSAVG: 3144400 668.891 35.1517 124.148 35.1517 320.623 116.371 147.774 108.158 -1057.1 GPRESSAVG: 3144400 671.355 33.2018 116.715 28.6224 335.149 111.311 148.124 94.1636 -1056.18 ENERGY: 3144400 6368.5079 12260.1693 5008.1015 261.6863 -113050.1924 1050.7755 0.8247 0.0000 35395.8408 -52704.2864 310.1163 -88100.1272 -52519.6236 310.7302 -12667.1814 -438.0737 456894.0746 -22.5285 -16.5594 SMD 3144500 -16.2575 -4.42457 -25.9093 0 0 -54.7884 PRESSURE: 3144500 -11396.5 43.9366 104.424 43.9366 -12352.7 149.552 108.427 162.453 -13673.5 GPRESSURE: 3144500 699.774 -197.254 18.3868 -196.385 -149.748 140.606 38.1418 -58.2435 -1335.27 PRESSAVG: 3144500 743.996 36.1108 99.2182 36.1108 196.878 110.284 104.9 119.162 -1004.32 GPRESSAVG: 3144500 739.633 41.7311 94.7199 44.2398 197.715 112.928 105.94 141.45 -996.888 ENERGY: 3144500 6409.4911 12260.3544 5027.2873 265.7761 -113258.8909 1050.5699 1.5032 0.0000 35495.9011 -52748.0078 310.9930 -88243.9089 -52560.7135 309.9568 -12474.2460 -261.7461 455288.5513 -21.1489 -19.8466 SMD 3144600 -16.4038 -4.35841 -25.5184 0 0 -190.942 PRESSURE: 3144600 -11079.2 -5.17518 213.814 -5.17518 -11960.3 228.61 228.512 245.111 -13321.4 GPRESSURE: 3144600 791.596 -177.817 -49.3932 -139.084 210.398 25.865 188.633 -184.402 -1078.03 PRESSAVG: 3144600 868.274 -60.2983 140.518 -60.2983 333.932 94.7781 148.431 111.298 -1069.92 GPRESSAVG: 3144600 867.424 -65.202 126.579 -63.6398 330.19 94.4227 147.218 96.7349 -1069.65 ENERGY: 3144600 6376.5888 12405.5330 5022.6156 246.9390 -113191.9418 1057.0923 2.0597 0.0000 35290.7117 -52790.4017 309.1953 -88081.1134 -52601.9659 311.0426 -12120.2837 -25.3451 455621.8247 44.0962 42.6560 SMD 3144700 -16.7221 -4.29322 -25.5952 0 0 -164.586 PRESSURE: 3144700 -11809.3 -184.849 504.527 -184.849 -12640 139.487 517.583 151.802 -14022.6 GPRESSURE: 3144700 419.285 -45.0635 359.895 -78.9378 -354.928 61.241 264.7 -44.9614 -1834.65 PRESSAVG: 3144700 756.656 -96.8719 183.462 -96.8719 216.954 129.449 199.254 143.702 -1018.61 GPRESSAVG: 3144700 762.414 -90.5819 209.907 -90.0066 220.799 132.321 202.952 145.495 -1025.15 ENERGY: 3144700 6416.9741 12288.6417 5041.2837 254.8700 -113118.4858 784.5888 0.9568 0.0000 35461.2127 -52869.9580 310.6891 -88331.1707 -52683.2423 310.7203 -12823.9527 -590.0961 456831.3148 -15.0008 -13.9780 SMD 3144800 -16.9208 -4.37163 -25.8265 0 0 -84.5765 PRESSURE: 3144800 -11036.1 -128.795 142.99 -128.795 -11764.2 339.015 150.333 348.944 -13343.1 GPRESSURE: 3144800 990.145 69.7145 222.995 225.85 640.987 237.773 113.439 285.426 -1184.02 PRESSAVG: 3144800 798.623 -67.7237 185.426 -67.7237 301.045 106.02 195.823 116.085 -1113.71 GPRESSAVG: 3144800 793.876 -65.4428 181.121 -69.4338 303.509 105.151 183.8 127.074 -1109.83 ENERGY: 3144800 6346.9576 12247.3027 5058.2943 256.0516 -113272.3590 1044.8623 1.0130 0.0000 35483.6958 -52834.1817 310.8861 -88317.8775 -52645.0587 310.6305 -12047.8108 149.0375 455615.6888 -4.6797 -4.1486 SMD 3144900 -17.3039 -4.51649 -25.781 0 0 -100.754 PRESSURE: 3144900 -11227.5 -235.659 -56.0851 -235.659 -12130.6 391.517 -10.6187 372.553 -13115.4 GPRESSURE: 3144900 892.073 -58.2021 -204.026 -134.866 151.487 330.892 -22.2072 153.428 -1102.71 PRESSAVG: 3144900 798.307 56.186 128.505 56.186 312.924 281.61 141.931 285.492 -1118.83 GPRESSAVG: 3144900 793.95 53.3983 120.528 47.7998 302.689 279.623 152.661 275.792 -1117.15 ENERGY: 3144900 6450.1692 12290.8883 4986.7964 243.3433 -113461.3190 1417.7308 1.5043 0.0000 35322.0922 -52748.7945 309.4702 -88070.8868 -52565.1473 310.9305 -12157.8440 -19.7159 455852.3420 -2.5338 -6.8355 SMD 3145000 -16.9827 -4.56322 -25.8538 0 0 -75.7937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3145000 -11359.3 -208.045 11.655 -208.045 -11161.8 -179.43 33.124 -172.539 -13317.6 GPRESSURE: 3145000 1118.67 -43.8623 69.1814 -68.822 930.619 -246.566 20.3859 -102.756 -972.522 PRESSAVG: 3145000 837.273 -5.15491 48.0188 -5.15491 268.149 198.904 80.7561 193.515 -1178.92 GPRESSAVG: 3145000 851.571 -6.2537 48.9432 7.34519 270.767 191.577 75.4328 194.336 -1184.33 TIMING: 3145000 CPU: 43268.5, 0.0231561/step Wall: 43268.5, 0.0231561/step, 26.4622 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3145000 6417.4984 12349.5691 5068.3427 251.8039 -113767.9354 1433.9054 1.8234 0.0000 35500.4039 -52744.5886 311.0325 -88244.9925 -52564.0469 311.1018 -11946.2462 358.9208 455847.4104 -24.4999 -20.6630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3145000 WRITING COORDINATES TO DCD FILE AT STEP 3145000 WRITING COORDINATES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART VELOCITIES SMD 3145100 -16.9776 -4.6389 -25.692 0 0 -132.353 PRESSURE: 3145100 -11752 303.45 58.0304 303.45 -11875.1 443.199 68.7997 444.815 -13266.8 GPRESSURE: 3145100 622.811 206.506 2.95537 126.883 135.408 407.494 66.3716 424.534 -1038.38 PRESSAVG: 3145100 815.262 28.3988 80.2061 28.3988 380.016 198.106 98.0187 200.662 -1142.38 GPRESSAVG: 3145100 804.342 25.191 84.9756 20.2425 378.492 213.546 102.864 209.157 -1144.1 ENERGY: 3145100 6369.8359 12411.1376 4983.7563 262.6084 -113301.7180 1154.6913 0.7614 0.0000 35388.4278 -52730.4993 310.0514 -88118.9271 -52549.3735 310.5536 -12297.9618 -93.3864 456210.0095 17.6338 12.9112 SMD 3145200 -17.0055 -4.24848 -25.3519 0 0 -250.848 PRESSURE: 3145200 -11577.5 -85.8908 320.824 -85.8908 -11893.7 342.87 348.581 327.701 -13300.5 GPRESSURE: 3145200 746.304 -125.172 190.125 -93.2169 433.796 249.644 224.103 354.382 -993.746 PRESSAVG: 3145200 802.949 -24.1551 130.984 -24.1551 230.812 145.196 144.651 145.94 -1119.96 GPRESSAVG: 3145200 805.065 -22.8783 111.033 -19.2217 224.669 139.173 160.83 137.738 -1117.26 ENERGY: 3145200 6402.2346 12259.9189 5031.7922 226.6187 -113454.3501 1380.7497 0.5875 0.0000 35442.2673 -52710.1813 310.5231 -88152.4486 -52523.1100 310.4173 -12257.2306 62.1182 455636.2520 -28.7333 -29.1738 SMD 3145300 -16.2376 -4.37767 -25.8183 0 0 -89.1759 PRESSURE: 3145300 -11335 -162.96 -192.615 -162.96 -11896.4 90.2308 -176.812 89.4523 -13382.5 GPRESSURE: 3145300 698.619 20.4464 -146.852 52.8525 352.803 7.91691 -123.782 -25.871 -1475.96 PRESSAVG: 3145300 908.771 59.8152 76.0732 59.8152 322.993 213.988 91.771 208.136 -1178.99 GPRESSAVG: 3145300 905.641 63.0912 92.4609 58.6727 336.809 216.865 87.1323 204.478 -1178.65 ENERGY: 3145300 6439.8245 12258.8152 5025.9831 245.9613 -113493.2665 1385.1469 1.4419 0.0000 35276.2363 -52859.8573 309.0684 -88136.0936 -52678.2733 311.0780 -12204.6526 -141.5139 455771.2695 17.5920 21.2668 SMD 3145400 -16.424 -3.93607 -25.6597 0 0 -144.616 PRESSURE: 3145400 -11164.4 -69.9224 309.931 -69.9224 -12285.6 374.561 315.529 371.155 -13740.6 GPRESSURE: 3145400 987.091 73.485 231.684 102.351 -297.185 179.525 117.188 331.812 -1666.11 PRESSAVG: 3145400 920.049 54.3953 111.3 54.3953 233.17 98.6374 122.918 96.4156 -1168.22 GPRESSAVG: 3145400 920.151 57.7962 113.429 59.7633 228.568 79.4318 118.323 97.9916 -1169.22 ENERGY: 3145400 6457.7923 12300.3134 5008.6816 273.4743 -113535.4720 1301.7673 0.8919 0.0000 35355.8924 -52836.6589 309.7663 -88192.5512 -52650.5968 309.9174 -12396.8584 -325.4030 456051.0536 -4.9992 -6.8342 SMD 3145500 -16.4001 -3.95107 -25.7333 0 0 -119.413 PRESSURE: 3145500 -11465.6 -548.63 27.6198 -548.63 -12017.7 147.005 22.25 148.485 -13471.7 GPRESSURE: 3145500 808.578 -334.19 -9.98016 -223.34 369.349 -15.0842 -77.785 -49.2319 -1274.36 PRESSAVG: 3145500 787.47 -58.5318 64.0866 -58.5318 332.381 45.6714 72.3125 40.3786 -1099.29 GPRESSAVG: 3145500 780.555 -61.5487 63.2596 -66.3278 330.458 61.96 58.2798 36.1056 -1099.26 ENERGY: 3145500 6400.1270 12334.6489 5034.3859 249.6319 -113122.9064 961.7762 0.3433 0.0000 35291.8724 -52850.1207 309.2054 -88141.9931 -52670.8379 310.3423 -12318.3181 -32.1435 456043.4612 6.8523 3.9163 SMD 3145600 -15.9172 -4.26748 -26.0646 0 0 -4.66762 PRESSURE: 3145600 -11394.6 -257.163 133.45 -257.163 -11734.1 391.666 144.125 393.716 -13187.7 GPRESSURE: 3145600 727.472 85.3719 -27.8363 -178.796 508.544 176.493 72.3238 140.489 -1292.96 PRESSAVG: 3145600 748.583 -66.3788 137.238 -66.3788 358.204 227.907 139.911 228.624 -1020.17 GPRESSAVG: 3145600 755.52 -60.7699 139.397 -69.0662 365.953 226.135 152.609 233.533 -1024.66 ENERGY: 3145600 6386.2925 12314.8722 5007.8956 244.6765 -113458.6667 1190.1533 1.5264 0.0000 35527.3667 -52785.8836 311.2687 -88313.2503 -52600.1552 310.3889 -12105.4507 -18.9831 455372.4339 28.8723 32.2699 SMD 3145700 -16.5141 -4.12529 -25.7245 0 0 -123.168 PRESSURE: 3145700 -10873.7 196.615 -23.2191 196.615 -11752 67.6555 -20.1165 64.1634 -12935.3 GPRESSURE: 3145700 832.75 222.185 -15.4854 223.275 574.641 124.859 -137.238 63.2016 -893.066 PRESSAVG: 3145700 648.472 -78.2108 -55.7932 -78.2108 411.035 218.423 -50.5531 218.442 -1110.79 GPRESSAVG: 3145700 649.372 -91.726 -52.3958 -69.9463 411.03 226.191 -45.8212 221.032 -1106.97 ENERGY: 3145700 6434.1561 12274.7322 4996.9435 250.3848 -113338.2444 1165.5885 1.5302 0.0000 35387.2235 -52827.6856 310.0408 -88214.9091 -52640.8836 310.1147 -11853.6617 171.4415 455041.3721 -17.0948 -15.5225 SMD 3145800 -16.7912 -4.22292 -25.9442 0 0 -47.1707 PRESSURE: 3145800 -11466.6 -91.0315 3.38235 -91.0315 -12065.9 42.8828 3.25153 34.3919 -13564.3 GPRESSURE: 3145800 637.343 -145.801 128.443 159.675 50.1437 23.9542 -42.3078 95.8621 -1297.14 PRESSAVG: 3145800 783.015 -48.1884 93.0229 -48.1884 333.668 140.005 96.1631 133.413 -1180.99 GPRESSAVG: 3145800 781.754 -46.6934 89.7448 -43.4001 329.865 132.151 86.8085 139.817 -1179.46 ENERGY: 3145800 6416.7173 12326.3618 5000.5311 241.5937 -113130.7575 1036.8220 0.7117 0.0000 35369.4793 -52738.5405 309.8854 -88108.0198 -52550.3780 310.1161 -12365.5961 -203.2187 455732.1867 -21.4344 -22.6128 SMD 3145900 -16.5964 -4.44987 -25.6507 0 0 -149.492 PRESSURE: 3145900 -11382.2 -35.1932 83.3002 -35.1932 -12067.8 270.675 84.2971 269.503 -13124 GPRESSURE: 3145900 779.352 -2.14734 -46.2248 24.9668 390.426 227.627 43.1796 298.883 -1100.83 PRESSAVG: 3145900 742.21 -62.7291 32.3598 -62.7291 408.103 206.647 32.767 201.502 -1114.93 GPRESSAVG: 3145900 746.648 -55.0777 38.2413 -65.1734 403.721 206.201 25.5852 200.166 -1116 ENERGY: 3145900 6450.1015 12440.5973 5006.3133 231.0648 -113386.8596 1241.6878 0.8560 0.0000 35328.8451 -52687.3939 309.5294 -88016.2390 -52503.2590 310.2171 -12191.3182 22.9837 455414.1666 11.7950 11.4571 SMD 3146000 -16.6942 -4.00245 -26.0127 0 0 -24.0762 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3146000 -10914.5 236.452 331.306 236.452 -11874.3 -17.3663 318.602 -10.7296 -13179.9 GPRESSURE: 3146000 1124.23 180.157 142.676 170.814 372.584 -90.7836 12.7753 -138.843 -1069.62 PRESSAVG: 3146000 706.01 12.2958 8.53229 12.2958 418.566 104.188 9.19812 100.93 -1112.72 GPRESSAVG: 3146000 703.495 4.59551 4.52501 15.2083 425.326 103.092 11.6733 90.9354 -1111.53 TIMING: 3146000 CPU: 43291.4, 0.0229228/step Wall: 43291.4, 0.0229228/step, 26.1892 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3146000 6468.9390 12426.6952 5038.6643 228.1123 -113249.2212 1118.9790 1.6973 0.0000 35312.2339 -52653.9002 309.3838 -87966.1342 -52471.0510 310.1080 -11989.5625 142.3987 455367.7378 3.9517 5.7647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3146000 WRITING COORDINATES TO DCD FILE AT STEP 3146000 WRITING COORDINATES TO RESTART FILE AT STEP 3146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3146000 FINISHED WRITING RESTART VELOCITIES SMD 3146100 -16.1421 -3.79642 -26.2903 0 -0 72.0317 PRESSURE: 3146100 -11266.1 234.325 276.895 234.325 -12000.9 156.361 258.957 170.417 -13259.9 GPRESSURE: 3146100 1077.89 86.9364 69.0045 261.772 361.77 56.6394 73.1796 93.1539 -1158.17 PRESSAVG: 3146100 754.998 -28.9902 35.4503 -28.9902 354.856 53.7523 29.5836 51.4609 -1081.08 GPRESSAVG: 3146100 762.005 -22.2984 31.5249 -35.1478 348.03 46.7511 38.1753 58.8058 -1079.42 ENERGY: 3146100 6470.5795 12397.6959 5011.7576 248.6078 -113472.6334 1245.4248 2.1791 0.0000 35373.3709 -52723.0179 309.9195 -88096.3887 -52534.3289 310.3772 -12175.6253 93.8305 454420.7851 9.5915 10.2064 SMD 3146200 -15.806 -3.83903 -26.0116 0 0 -25.1631 PRESSURE: 3146200 -11253.8 -329.557 -121.379 -329.557 -11749.8 137.56 -140.143 142.325 -13248.8 GPRESSURE: 3146200 962.243 -369.726 -46.7918 -264.906 625.698 109.024 -87.8349 78.8434 -1058.81 PRESSAVG: 3146200 837.013 -62.4374 56.6954 -62.4374 416.982 116.853 40.2203 127.07 -1263.03 GPRESSAVG: 3146200 832.179 -62.8895 72.4855 -64.7723 424.472 132.053 31.5572 127.278 -1266.65 ENERGY: 3146200 6367.2257 12379.7601 5036.8526 245.0007 -113244.2943 1144.7025 2.4525 0.0000 35471.8647 -52596.4356 310.7824 -88068.3003 -52400.2084 310.7036 -12084.1226 176.3772 455049.3344 -3.0133 -3.3346 SMD 3146300 -16.1801 -3.50447 -26.0757 0 0 -3.22719 PRESSURE: 3146300 -11131.5 25.8518 -286.965 25.8518 -11906.3 89.3288 -293.036 100.856 -13809.4 GPRESSURE: 3146300 1025.38 -30.9399 -102.011 106.727 300.129 145.5 -141.182 77.6949 -1280.37 PRESSAVG: 3146300 956.829 18.5892 -46.583 18.5892 322.392 119.236 -58.669 127.663 -1318.96 GPRESSAVG: 3146300 949.765 18.1775 -54.685 21.0883 319.394 114.253 -50.303 126.944 -1315.47 ENERGY: 3146300 6508.9952 12318.5630 5072.8313 250.5387 -113360.9346 1179.5098 2.5045 0.0000 35501.6158 -52526.3763 311.0431 -88027.9921 -52342.3711 310.5230 -12282.3899 15.0471 454784.2584 -13.2459 -15.4369 SMD 3146400 -16.2715 -3.81226 -26.0841 0 0 -0.663231 PRESSURE: 3146400 -11374.3 -560.769 -165.165 -560.769 -12106.5 167.391 -165.979 173.214 -13754.2 GPRESSURE: 3146400 666.077 -287.676 -206.59 -358.561 42.7943 164.586 -121.732 118.74 -1532.28 PRESSAVG: 3146400 799.799 -132.694 -24.6279 -132.694 353.773 116.053 -29.1779 125.444 -1118.43 GPRESSAVG: 3146400 804.142 -132.359 -25.9598 -132.745 349.508 111.908 -34.5617 124.88 -1115.6 ENERGY: 3146400 6461.5637 12287.7723 5001.8982 259.7564 -113167.9771 1151.0923 1.6449 0.0000 35481.7240 -52522.5253 310.8688 -88004.2493 -52336.5613 311.6564 -12411.6915 -274.4695 455019.1036 11.7146 12.6822 SMD 3146500 -16.4719 -4.28083 -25.8268 0 0 -90.409 PRESSURE: 3146500 -11006.3 113.298 282.183 113.298 -11824.7 241.072 284.249 235.804 -12872.8 GPRESSURE: 3146500 957.563 254.198 272.24 231.553 358.72 12.7746 425.996 64.8798 -977.622 PRESSAVG: 3146500 852.974 -153.807 12.0589 -153.807 286.7 175.164 11.2338 176.966 -1102.96 GPRESSAVG: 3146500 857.984 -145.531 5.33189 -161.047 294.93 187.853 17.2817 155.496 -1115.66 ENERGY: 3146500 6482.6654 12335.1775 4986.1013 248.9507 -113290.0227 1343.1993 2.0283 0.0000 35254.0444 -52637.8558 308.8740 -87891.9002 -52452.2343 310.9967 -11901.2635 112.8867 454889.1790 12.2391 12.4187 SMD 3146600 -16.5746 -4.29567 -25.9773 0 0 -38.4687 PRESSURE: 3146600 -11031.1 170.104 -123.902 170.104 -12264.5 215.642 -120.81 213.158 -12989 GPRESSURE: 3146600 1036.64 5.70343 -15.4496 -86.64 121.507 -22.4159 59.4444 163.067 -861.513 PRESSAVG: 3146600 869.821 -80.6974 64.4796 -80.6974 237.071 81.0911 69.5761 78.3895 -1072.92 GPRESSAVG: 3146600 871.106 -87.6853 63.6854 -78.1498 240.006 68.1878 62.9594 95.2612 -1065.66 ENERGY: 3146600 6487.7293 12372.4264 4949.6505 259.2130 -113232.7796 1233.5005 0.7476 0.0000 35175.7744 -52753.7380 308.1883 -87929.5124 -52568.5181 310.6788 -12094.8787 98.8788 455193.3093 11.3253 15.1491 SMD 3146700 -16.7277 -4.38388 -26.1344 0 -0 15.7637 PRESSURE: 3146700 -11414.1 -149.634 174.331 -149.634 -11826 -93.8824 164.207 -91.0992 -13042.6 GPRESSURE: 3146700 767.253 -131.757 377.574 -339.95 324.617 7.5493 328.918 -11.4478 -817.486 PRESSAVG: 3146700 931.575 -135.792 74.4352 -135.792 309.695 55.2284 68.4449 53.5735 -1197.19 GPRESSAVG: 3146700 921.281 -133.472 75.4282 -139.831 301.082 64.2838 75.6135 55.8361 -1189.3 ENERGY: 3146700 6459.3886 12327.1129 4992.7921 268.6733 -113627.6308 1458.4902 1.3118 0.0000 35337.7078 -52782.1541 309.6070 -88119.8619 -52594.4643 310.2739 -12094.2273 91.4614 454527.4726 14.6928 11.0224 SMD 3146800 -16.6354 -4.33397 -26.2924 0 -0 70.2977 PRESSURE: 3146800 -11216.5 197.717 -206.206 197.717 -11983.8 42.7614 -216.352 49.1432 -13183.6 GPRESSURE: 3146800 942.597 -140.872 -135.88 42.7794 304.482 21.5426 -148.1 -53.725 -1106.15 PRESSAVG: 3146800 880.578 -119.965 89.8552 -119.965 251.155 10.511 82.3474 15.1848 -1203.52 GPRESSAVG: 3146800 884.905 -122.481 92.7667 -106.193 254.293 4.887 77.7377 15.736 -1204.3 ENERGY: 3146800 6349.8207 12339.5328 5019.5382 256.4391 -113470.6365 1249.3395 1.3332 0.0000 35472.0437 -52782.5893 310.7840 -88254.6330 -52593.1366 310.7635 -12127.9810 46.9764 455421.8660 -23.9301 -21.7011 SMD 3146900 -16.583 -4.02049 -26.2282 0 -0 47.6757 PRESSURE: 3146900 -11273.2 -49.0471 353.481 -49.0471 -11619.5 312.805 346.24 311.207 -13517.6 GPRESSURE: 3146900 996.484 57.989 112.672 98.8769 575.276 99.4732 248.133 -17.0815 -1110.36 PRESSAVG: 3146900 913.267 -68.9725 19.541 -68.9725 293.757 120.35 12.0573 123.614 -1231.11 GPRESSAVG: 3146900 911.547 -72.3115 14.8135 -71.0208 293.906 116.536 8.21202 113.636 -1232.35 ENERGY: 3146900 6401.0314 12297.5851 5016.2859 264.4088 -113434.6434 1251.4587 1.6533 0.0000 35509.5812 -52692.6390 311.1129 -88202.2202 -52504.7350 311.5307 -12136.7283 153.7987 455314.9602 -8.0286 -8.9675 SMD 3147000 -16.4368 -4.29615 -25.8255 0 0 -92.568 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3147000 -10866.1 -98.8947 278.738 -98.8947 -12272.6 537.77 285.076 538.849 -14057.6 GPRESSURE: 3147000 916.86 -59.0669 201.268 142.861 211.122 245.806 84.5487 265.249 -1372.55 PRESSAVG: 3147000 980.522 -129.663 3.41488 -129.663 219.12 140.198 0.529059 139.34 -1242.14 GPRESSAVG: 3147000 976.716 -131.771 11.1723 -135.252 222.663 133.77 2.31898 149.888 -1248.4 TIMING: 3147000 CPU: 43314.3, 0.0229051/step Wall: 43314.3, 0.0229051/step, 26.1627 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3147000 6467.4163 12327.6922 4991.5163 245.0409 -113214.6751 1201.9673 0.9129 0.0000 35266.8069 -52713.3223 308.9858 -87980.1292 -52524.9783 310.9506 -12398.7711 -81.5225 457024.9562 -14.1665 -16.3400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3147000 WRITING COORDINATES TO DCD FILE AT STEP 3147000 WRITING COORDINATES TO RESTART FILE AT STEP 3147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3147000 FINISHED WRITING RESTART VELOCITIES SMD 3147100 -16.7703 -4.47253 -25.7286 0 0 -126.595 PRESSURE: 3147100 -10865.5 -244.91 -298.373 -244.91 -11590.8 561.72 -296.447 562.108 -13067.4 GPRESSURE: 3147100 1208.93 -47.2803 -117.11 -121.075 722.793 257.321 -187.326 227.163 -944.71 PRESSAVG: 3147100 796.793 -90.6662 59.4605 -90.6662 371.461 118.503 65.0242 120.429 -1223.57 GPRESSAVG: 3147100 799.492 -74.2692 54.7378 -89.5333 366.424 124.84 69.7577 110.489 -1215.59 ENERGY: 3147100 6423.7364 12302.3907 4987.0263 237.2280 -113584.7321 1448.1575 1.2468 0.0000 35508.7206 -52676.2257 311.1053 -88184.9463 -52493.9012 310.9009 -11841.2244 329.0051 455290.3185 -18.4377 -16.5573 SMD 3147200 -16.6179 -4.23088 -25.8035 0 0 -100.904 PRESSURE: 3147200 -11090.7 219.525 425.046 219.525 -12243.2 159.6 426.92 162.312 -13586.3 GPRESSURE: 3147200 866.871 81.3093 514.339 96.7302 163.403 78.1158 351.158 -81.5622 -1410.12 PRESSAVG: 3147200 836.566 -22.6207 43.7557 -22.6207 399.831 78.9075 47.9307 80.5116 -1215.17 GPRESSAVG: 3147200 837.439 -43.2893 40.3375 -27.0961 400.449 86.799 52.5622 87.3373 -1217.29 ENERGY: 3147200 6418.3617 12356.7359 4953.3752 270.9263 -113411.5962 1298.3358 0.9030 0.0000 35429.5445 -52683.4137 310.4116 -88112.9582 -52497.1308 311.4442 -12306.7330 -126.6144 455297.6158 7.0743 6.8655 LDB: ============= START OF LOAD BALANCING ============== 43326.5 LDB: ============== END OF LOAD BALANCING =============== 43326.5 SMD 3147300 -16.6347 -4.19072 -25.6809 0 0 -143.861 PRESSURE: 3147300 -11479.1 -78.1548 85.9047 -78.1548 -11816.8 -31.5942 83.6286 -35.0628 -13181.2 GPRESSURE: 3147300 684.326 -55.3993 -57.7257 -143.012 534.808 -17.9811 100.431 -231.952 -634.83 PRESSAVG: 3147300 884.808 0.484111 -16.5301 0.484111 342.595 -33.0502 -17.429 -33.6486 -1343.2 GPRESSAVG: 3147300 888.541 15.6514 -9.99615 -4.32879 346.685 -37.1471 -24.1056 -32.1119 -1346.23 ENERGY: 3147300 6460.4157 12320.4563 5055.7085 238.9088 -113256.3957 1145.4074 0.9889 0.0000 35292.2421 -52742.2681 309.2087 -88034.5102 -52557.9989 310.6604 -12159.0475 194.7680 454403.7831 -38.5994 -37.0009 LDB: ============= START OF LOAD BALANCING ============== 43328.8 LDB: TIME 43328.8 LOAD: AVG 1.51002 MAX 1.54835 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22791 LDB: TIME 43328.8 LOAD: AVG 1.51002 MAX 1.54835 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22791 LDB: ============== END OF LOAD BALANCING =============== 43328.8 SMD 3147400 -16.9315 -4.65327 -25.6165 0 0 -166.574 PRESSURE: 3147400 -11360.3 -167.373 74.5307 -167.373 -12035 382.598 73.2528 385.911 -14217.5 GPRESSURE: 3147400 438.539 -73.7658 98.9101 -233.071 181.159 387.435 69.631 259.519 -1893.07 PRESSAVG: 3147400 880.438 -3.38566 41.1505 -3.38566 468.716 123.761 38.861 123.292 -1243.46 GPRESSAVG: 3147400 864.214 -13.4856 42.7444 20.1523 463.545 124.622 21.8566 123.191 -1238.66 ENERGY: 3147400 6429.2299 12356.9672 5013.4542 251.7596 -112899.3441 954.5913 0.2992 0.0000 35136.2548 -52756.7879 307.8420 -87893.0427 -52570.8469 309.9489 -12537.6175 -424.4577 456173.9493 35.2327 29.7013 SMD 3147500 -17.209 -4.81417 -25.688 0 0 -142.098 PRESSURE: 3147500 -11435.7 92.8121 121.249 92.8121 -11933.9 -11.1406 125.569 -12.2301 -12950.4 GPRESSURE: 3147500 863.41 -46.497 -15.6832 234.222 578.9 -74.5424 -135.081 43.7052 -787.433 PRESSAVG: 3147500 801.033 36.2162 26.5191 36.2162 368.75 51.9743 30.6875 54.0855 -1158.82 GPRESSAVG: 3147500 813.992 35.254 26.2486 33.5898 365.243 55.1709 44.5947 57.5165 -1165.49 ENERGY: 3147500 6373.6932 12252.5866 5045.9998 254.7797 -113093.4791 1062.7255 0.0673 0.0000 35290.1507 -52813.4764 309.1904 -88103.6271 -52619.7696 309.9634 -12106.6448 218.2924 455299.9959 3.6555 4.5812 SMD 3147600 -17.4957 -4.73604 -25.6635 0 0 -150.954 PRESSURE: 3147600 -11119 -179.405 121.681 -179.405 -12413.6 -145.649 155.612 -160.624 -12905.3 GPRESSURE: 3147600 1285.03 -134.989 -218.108 91.723 324.296 -165.233 -156.206 -178.233 -607.204 PRESSAVG: 3147600 652.452 -53.2823 21.4486 -53.2823 391.198 90.474 32.2329 89.0487 -1060.71 GPRESSAVG: 3147600 660.975 -40.1478 11.1996 -66.1378 397.534 94.3063 30.003 85.0778 -1061.17 ENERGY: 3147600 6408.1579 12434.6416 5023.4388 242.0456 -113267.7255 1207.4380 0.5043 0.0000 35074.8639 -52876.6354 307.3041 -87951.4992 -52688.3488 309.8781 -12145.9460 334.0421 454337.2636 -5.6861 -0.8872 SMD 3147700 -17.1917 -4.64615 -25.4739 0 0 -217.164 PRESSURE: 3147700 -11477.1 29.1042 -249.383 29.1042 -12220.3 137.764 -234.96 153.714 -14030.6 GPRESSURE: 3147700 400.507 86.3812 -138.966 47.7784 130.774 77.9719 -274.053 163.96 -1841.7 PRESSAVG: 3147700 812.772 -7.19523 27.8691 -7.19523 355.103 116.889 45.9688 123.866 -1111.8 GPRESSAVG: 3147700 804.123 -13.7403 33.8759 -1.8737 350.299 114.582 36.9297 126.033 -1116.21 ENERGY: 3147700 6357.7330 12320.2949 5014.3807 251.4253 -112994.8422 852.8543 1.7131 0.0000 35298.7403 -52897.7006 309.2656 -88196.4409 -52708.7287 309.5552 -12576.0252 -436.8075 455552.8254 18.6907 12.7383 SMD 3147800 -16.7106 -4.84126 -25.2549 0 0 -293.593 PRESSURE: 3147800 -11202.9 -196.081 115.855 -196.081 -11893 327.439 130.264 345.922 -13530.8 GPRESSURE: 3147800 933.151 -11.8828 264.579 -194.071 307.027 149.506 103.97 80.5142 -1148.61 PRESSAVG: 3147800 802.558 5.01863 42.8092 5.01863 398.803 -1.6676 58.1211 16.7424 -1160.58 GPRESSAVG: 3147800 798.627 13.533 43.5387 -0.405406 406.424 -6.37089 64.9521 7.72008 -1154.13 ENERGY: 3147800 6470.5558 12219.3956 4979.4978 265.4652 -113836.1528 1360.4432 1.8356 0.0000 35639.9513 -52899.0082 312.2551 -88538.9595 -52712.8437 310.2918 -12208.8827 30.5234 454331.1787 13.5925 16.9734 SMD 3147900 -16.4922 -4.56749 -25.4569 0 0 -223.755 PRESSURE: 3147900 -11379.1 -293.106 237.37 -293.106 -11908.4 476.408 249.473 484.801 -13567.8 GPRESSURE: 3147900 698.379 -194.629 135.769 -158.673 61.6832 188.481 -30.7371 271.464 -1617.86 PRESSAVG: 3147900 866.911 -32.6088 31.7778 -32.6088 381.349 201.229 44.8211 214.221 -1304.09 GPRESSAVG: 3147900 869.282 -39.5234 36.2486 -30.7903 371.957 194.25 50.8089 224.673 -1297.24 ENERGY: 3147900 6510.7541 12271.2333 5003.4520 244.1521 -113122.3533 969.0869 1.0784 0.0000 35271.0425 -52851.5539 309.0229 -88122.5964 -52665.9025 310.8315 -12285.1025 -285.9339 455296.9111 -18.6092 -18.6686 SMD 3148000 -16.0174 -4.42624 -25.5117 0 0 -205.067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3148000 -11238.9 143.023 153.59 143.023 -11699.2 274.728 164.976 266.372 -13200.7 GPRESSURE: 3148000 711.56 123.448 129.285 -57.2663 403.928 174.096 27.4855 139.666 -1247.68 PRESSAVG: 3148000 817.885 -81.7963 57.9109 -81.7963 341.259 158.648 67.3903 157.52 -1168.91 GPRESSAVG: 3148000 815.203 -78.7071 46.1927 -77.4722 356.474 170.906 73.7961 159.848 -1177.75 TIMING: 3148000 CPU: 43337.3, 0.0229848/step Wall: 43337.3, 0.0229848/step, 26.2473 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3148000 6423.3355 12249.5379 5042.5471 245.8765 -113152.2317 1055.5400 1.5701 0.0000 35297.7794 -52836.0452 309.2572 -88133.8246 -52646.9823 309.6300 -12046.2523 -44.0625 454759.3194 -3.2540 -2.0252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3148000 WRITING COORDINATES TO DCD FILE AT STEP 3148000 WRITING COORDINATES TO RESTART FILE AT STEP 3148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3148000 FINISHED WRITING RESTART VELOCITIES SMD 3148100 -16.2954 -4.22166 -25.7203 0 0 -132.94 PRESSURE: 3148100 -10673.5 -63.8989 338.717 -63.8989 -11464 -392.008 351.454 -399.842 -12881 GPRESSURE: 3148100 1372.85 -9.03973 224.518 -42.8124 894.427 -243.116 217.296 -299.114 -501.745 PRESSAVG: 3148100 727.801 44.3936 117.632 44.3936 342.796 11.9257 129.903 4.47799 -1137.56 GPRESSAVG: 3148100 742.622 45.564 119.664 43.4595 342.375 5.6717 125.134 3.28226 -1135.69 ENERGY: 3148100 6416.4612 12306.6473 5001.8387 251.1902 -113221.8138 1226.5528 2.3795 0.0000 35164.3726 -52852.3715 308.0884 -88016.7441 -52674.1180 309.2738 -11672.8416 588.5105 454326.7790 -22.3199 -16.8983 SMD 3148200 -16.3554 -4.05407 -25.4404 0 0 -230.522 PRESSURE: 3148200 -12363.2 -62.7361 153.203 -62.7361 -12671.5 -45.0972 168.289 -42.4069 -13996.1 GPRESSURE: 3148200 261.805 54.1784 -14.278 156.08 -251.46 -126.045 170.191 -161.997 -1654.52 PRESSAVG: 3148200 654.662 -15.2819 107.965 -15.2819 384.957 119.381 120.976 115.661 -1059.18 GPRESSAVG: 3148200 656.965 -17.6936 115.94 -11.8761 375.591 114.916 112.639 114.382 -1052.59 ENERGY: 3148200 6492.0987 12159.3566 4973.1797 273.0530 -113149.0197 907.8942 2.2563 0.0000 35551.7200 -52789.4612 311.4821 -88341.1812 -52594.0662 309.7250 -13010.2807 -548.0573 455453.1809 -6.5204 -6.6777 SMD 3148300 -16.2095 -3.96392 -25.7612 0 0 -119.445 PRESSURE: 3148300 -11852.9 -195.038 -12.6351 -195.038 -12222.7 441.933 -3.45626 445.268 -13980.2 GPRESSURE: 3148300 693.351 -115.363 -69.3122 -59.3584 368.529 346.223 -56.6545 266.776 -1563.67 PRESSAVG: 3148300 779.738 10.7147 103.361 10.7147 491.388 73.2122 114.527 75.2962 -1265.43 GPRESSAVG: 3148300 771.426 15.6697 106.701 13.7033 488.901 73.0483 109.782 80.9498 -1269.87 ENERGY: 3148300 6431.5546 12351.4773 4998.6603 254.8209 -113404.8527 1006.3029 0.7273 0.0000 35592.1808 -52769.1287 311.8366 -88361.3095 -52580.4104 311.1479 -12685.2570 -167.2643 455654.6785 1.8986 -3.1811 SMD 3148400 -16.1701 -3.76674 -25.9663 0 0 -48.5234 PRESSURE: 3148400 -11085.5 111.063 35.6347 111.063 -11495.9 134.684 39.4786 137.897 -13069.5 GPRESSURE: 3148400 1180.31 62.8923 76.9734 3.66554 566.267 58.2748 80.3262 -23.1576 -1013.66 PRESSAVG: 3148400 802.634 -20.2564 103.101 -20.2564 432.888 28.6351 110.152 28.2867 -1251.81 GPRESSAVG: 3148400 800.202 -23.1653 97.9799 -30.8618 437.249 33.3175 120.738 23.0391 -1253.24 ENERGY: 3148400 6326.5280 12246.8801 5052.9846 250.4733 -113370.2064 1280.8278 1.2466 0.0000 35497.3104 -52713.9556 311.0054 -88211.2660 -52525.4619 311.1705 -11883.6306 244.3056 455063.7512 -5.4293 -5.2637 SMD 3148500 -16.1533 -3.99784 -26.1155 0 -0 2.96893 PRESSURE: 3148500 -12275.6 -49.7605 -221.257 -49.7605 -11675 361.83 -213.32 361.082 -13243.8 GPRESSURE: 3148500 236.941 30.4465 -133.795 94.1065 225.79 180.536 -113.188 253.196 -1277.19 PRESSAVG: 3148500 729.082 94.6246 109.945 94.6246 374.516 84.1586 115.306 87.9541 -1168.84 GPRESSAVG: 3148500 730.273 89.0341 108.246 97.6506 379.877 84.7051 113.368 78.916 -1173.17 ENERGY: 3148500 6331.7444 12352.6155 5003.8981 249.6465 -112948.7145 970.3327 1.3824 0.0000 35318.9934 -52720.1015 309.4431 -88039.0949 -52532.6868 310.5718 -12398.1161 -271.4869 455988.2830 -21.7482 -21.0080 SMD 3148600 -16.2281 -3.8318 -25.8293 0 0 -96.8285 PRESSURE: 3148600 -11435.5 -72.2066 -202.324 -72.2066 -11923.7 543.512 -201.111 538.994 -13318.7 GPRESSURE: 3148600 847.158 122.92 -188.412 -79.2731 415.54 143.167 48.5463 280.789 -1187.78 PRESSAVG: 3148600 693.114 105.259 94.9129 105.259 352.984 110.32 96.1667 108.101 -1003.04 GPRESSAVG: 3148600 691.34 102.478 92.9039 100.181 349.75 104.95 105.457 117.586 -1003.71 ENERGY: 3148600 6356.0349 12251.9615 5072.3481 244.7436 -113394.3551 1179.0222 0.9331 0.0000 35509.2615 -52780.0503 311.1101 -88289.3118 -52591.7398 310.6088 -12225.9584 24.9742 455852.8454 14.3536 12.4595 SMD 3148700 -16.3172 -3.84416 -25.5423 0 0 -196.861 PRESSURE: 3148700 -11661.1 175.079 43.6422 175.079 -11823 19.7862 48.6094 12.3308 -12907.7 GPRESSURE: 3148700 589.886 21.8275 -5.18397 90.0731 397.759 11.9616 -46.4508 -51.9773 -1275.67 PRESSAVG: 3148700 698.586 80.6466 96.8143 80.6466 391.365 138.503 106.135 126.022 -1084.04 GPRESSAVG: 3148700 694.442 88.1016 94.9275 82.3354 396.177 148.977 94.7305 115.984 -1080.17 ENERGY: 3148700 6304.2710 12376.2310 5054.6086 260.2310 -113273.6303 1209.2427 1.1046 0.0000 35293.6298 -52774.3117 309.2208 -88067.9415 -52587.2613 310.7593 -12130.5915 -96.0093 456353.0698 1.9693 3.4842 SMD 3148800 -16.4734 -3.7523 -26.4238 0 -0 109.021 PRESSURE: 3148800 -11067.9 207.99 337.347 207.99 -11657.7 7.17959 341.467 -8.25661 -12822.3 GPRESSURE: 3148800 973.259 239.401 211.388 152.108 771.837 -36.6041 326.855 -10.589 -941.116 PRESSAVG: 3148800 630.007 23.6953 135.051 23.6953 436.843 27.1578 136.341 20.6763 -1147.71 GPRESSAVG: 3148800 635.84 21.6154 142.758 27.575 433.405 24.5707 146.949 32.3406 -1155.64 ENERGY: 3148800 6446.2038 12168.9686 5034.1542 238.6319 -113211.2491 1236.7591 0.5863 0.0000 35303.6660 -52782.2793 309.3088 -88085.9453 -52598.6980 310.2631 -11849.3199 267.9938 456014.5090 -26.9547 -28.7993 SMD 3148900 -16.1826 -3.96847 -26.2876 0 -0 61.3573 PRESSURE: 3148900 -11316 337.74 78.5186 337.74 -12212.7 -29.06 85.8429 -26.1755 -13261.2 GPRESSURE: 3148900 889.119 164.611 3.70031 100.864 277.083 84.4191 -72.92 127.334 -1030.87 PRESSAVG: 3148900 919.352 37.8664 -13.3959 37.8664 314.75 144.924 -8.49143 141.872 -1207.35 GPRESSAVG: 3148900 922.597 33.6379 -15.0113 33.3425 316.814 144.245 -14.1812 135.158 -1196.8 ENERGY: 3148900 6464.6311 12292.1947 5024.5736 259.9900 -113216.9156 1203.7941 1.4259 0.0000 35181.6894 -52788.6167 308.2401 -87970.3061 -52606.6833 310.2973 -12263.3058 45.1106 456299.3811 8.9160 14.2054 SMD 3149000 -16.054 -3.68572 -25.8324 0 0 -97.1342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3149000 -11742.4 195.767 -16.725 195.767 -12015.4 -17.5138 -8.23318 -16.5011 -13821.7 GPRESSURE: 3149000 540.25 279.811 -19.2331 -20.8149 155.355 62.8011 -145.159 -44.2676 -1696.3 PRESSAVG: 3149000 743.665 46.2022 9.52362 46.2022 423.382 -1.00091 18.6148 4.87809 -1223.76 GPRESSAVG: 3149000 740.48 42.4124 5.46242 55.2162 416.144 -12.6982 21.5143 9.82256 -1221.64 TIMING: 3149000 CPU: 43360.2, 0.0229195/step Wall: 43360.2, 0.0229195/step, 26.1665 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3149000 6321.9598 12332.7369 5053.9204 259.5643 -113300.2001 1155.2153 1.1947 0.0000 35331.7595 -52843.8494 309.5549 -88175.6088 -52652.7129 309.8131 -12526.5208 -333.5639 456263.2714 -18.9030 -21.6706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3149000 WRITING COORDINATES TO DCD FILE AT STEP 3149000 WRITING COORDINATES TO RESTART FILE AT STEP 3149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3149000 FINISHED WRITING RESTART VELOCITIES SMD 3149100 -15.9589 -3.59007 -25.4568 0 0 -227.974 PRESSURE: 3149100 -11367.2 -5.60863 -187.958 -5.60863 -11775.6 -99.4241 -180.443 -113.181 -12766 GPRESSURE: 3149100 950.131 -196.738 -135.429 -225.693 675.004 0.782014 -98.4627 -194.049 -808.35 PRESSAVG: 3149100 730.76 -59.9407 40.0799 -59.9407 432.846 87.3583 54.1361 73.7048 -1119.88 GPRESSAVG: 3149100 729.79 -57.8538 49.3073 -66.5799 439.191 101.801 37.0811 61.8418 -1130.14 ENERGY: 3149100 6363.1529 12218.4953 5027.6418 233.9804 -113455.9944 1479.5433 1.2574 0.0000 35323.1327 -52808.7907 309.4793 -88131.9234 -52627.5502 309.6146 -11969.6142 272.2615 456184.8766 14.5760 12.9478 SMD 3149200 -16.068 -3.56176 -26.3059 0 -0 66.6756 PRESSURE: 3149200 -11909.2 352.617 -36.7285 352.617 -12328.8 -137.653 -33.9989 -158.401 -14030.1 GPRESSURE: 3149200 318.481 346.679 66.3861 99.9199 -95.1992 -113.046 -100.667 -283.053 -2053.78 PRESSAVG: 3149200 708.446 -14.3179 -2.40465 -14.3179 416.724 -20.0626 6.50479 -39.6768 -1163.26 GPRESSAVG: 3149200 709.685 -11.7314 -8.64802 -12.0873 405.748 -25.6852 20.3788 -35.7689 -1155.54 ENERGY: 3149200 6391.7073 12216.9292 5037.9066 254.7110 -112866.2768 977.8789 3.6020 0.0000 35108.0202 -52875.5217 307.5946 -87983.5419 -52694.0228 308.9413 -12756.0053 -610.1655 457738.8466 -12.6956 -13.3694 SMD 3149300 -16.4043 -3.95547 -26.2781 0 -0 56.6772 PRESSURE: 3149300 -11685 -148.438 230.742 -148.438 -11813 150.82 228.565 124.718 -12980.8 GPRESSURE: 3149300 576.578 -86.5668 211.823 -139.403 297.484 61.107 233.203 -29.9363 -1102.15 PRESSAVG: 3149300 693.527 56.1628 60.0234 56.1628 461.3 65.9184 59.3403 43.563 -1160.63 GPRESSAVG: 3149300 690.203 53.7082 59.0435 61.0312 459.575 67.0666 65.1404 35.1775 -1166.46 ENERGY: 3149300 6307.2864 12131.2796 4983.7993 266.5365 -113289.7036 1098.3661 2.7812 0.0000 35562.8498 -52936.8047 311.5796 -88499.6545 -52747.1730 309.2829 -12159.6315 -76.0279 455362.6674 -1.9360 -5.5618 SMD 3149400 -16.2598 -3.90079 -26.0295 0 0 -30.0358 PRESSURE: 3149400 -11887.6 -102.617 -45.4703 -102.617 -11712.3 24.8686 -43.1209 8.18961 -12904.8 GPRESSURE: 3149400 550.045 -56.8336 -76.8047 -149.188 503.975 23.1963 200.367 -178.686 -850.393 PRESSAVG: 3149400 593.488 69.0405 49.4802 69.0405 482.911 26.5845 51.0952 4.79159 -1129.94 GPRESSAVG: 3149400 602.859 80.6163 51.247 63.5468 482.711 29.623 40.0122 22.663 -1129.73 ENERGY: 3149400 6338.5057 12259.4058 5026.9407 243.9256 -113193.0278 1159.3601 3.0430 0.0000 35146.8358 -53015.0111 307.9347 -88161.8469 -52827.5503 309.7094 -12168.2464 67.8758 455146.0615 -17.8456 -14.7192 SMD 3149500 -15.8248 -3.42166 -26.3667 0 -0 86.7332 PRESSURE: 3149500 -11791.2 -18.6785 181.328 -18.6785 -11449.4 131.723 190.368 124.37 -13015.2 GPRESSURE: 3149500 637.222 5.56855 -59.0315 29.6456 397.794 -91.38 -11.2075 -132.988 -1035.25 PRESSAVG: 3149500 588.058 -3.02683 113.564 -3.02683 501.952 91.5622 117.95 77.9887 -1141.49 GPRESSAVG: 3149500 584.86 -27.0735 96.097 6.6602 506.188 87.6286 124.028 75.3234 -1136 ENERGY: 3149500 6305.6241 12122.1974 5024.8319 259.6755 -113238.6951 1201.3695 1.6668 0.0000 35248.7223 -53074.6077 308.8274 -88323.3300 -52886.4459 308.5250 -12085.2718 -0.0769 454847.8224 -17.1611 -14.9833 SMD 3149600 -15.3988 -3.06598 -25.9586 0 0 -55.3756 PRESSURE: 3149600 -11743.6 156.873 302.643 156.873 -12051.1 134.523 312.719 134.045 -13319.9 GPRESSURE: 3149600 542.18 125.153 131.595 65.8181 9.12175 148.333 207.419 221.911 -1204.43 PRESSAVG: 3149600 751.83 33.7872 -6.14145 33.7872 444.47 75.2217 6.3197 66.3879 -1128.3 GPRESSAVG: 3149600 745.607 38.076 3.25573 31.83 443.489 78.8848 5.21568 58.2579 -1127.86 ENERGY: 3149600 6327.9542 12195.1680 5026.0049 246.4034 -113407.3361 1261.4243 0.8767 0.0000 35349.5873 -52999.9173 309.7111 -88349.5046 -52814.1630 308.6175 -12371.5590 -217.7094 455523.7552 22.6660 20.4134 SMD 3149700 -15.5748 -3.43401 -25.8297 0 0 -100.517 PRESSURE: 3149700 -11553.9 77.5886 -64.4729 77.5886 -11163.4 -242.798 -59.3234 -234.658 -13583.9 GPRESSURE: 3149700 839.289 31.6594 -42.4815 -64.822 723.009 -147.568 -91.3573 -77.74 -1167.75 PRESSAVG: 3149700 681.421 -1.03786 -1.58291 -1.03786 368.797 8.82585 7.59536 14.7457 -1077.41 GPRESSAVG: 3149700 688.205 -0.488443 11.1692 -1.3886 372.274 10.7705 -0.52141 24.6344 -1076.84 ENERGY: 3149700 6347.1569 12171.5130 5048.9195 247.4971 -113567.3209 1361.3582 0.4635 0.0000 35284.0704 -53106.3423 309.1371 -88390.4127 -52920.5518 309.0964 -12100.4144 131.5154 455400.4761 -9.0635 -5.4551 SMD 3149800 -16.0657 -3.38899 -26.087 0 0 -11.4636 PRESSURE: 3149800 -11500.7 -104.638 201.014 -104.638 -11379.8 -48.0434 215.235 -53.3119 -12753.8 GPRESSURE: 3149800 704.725 -116.807 31.6407 -135.436 574.469 107.741 170.548 -41.8704 -839.116 PRESSAVG: 3149800 696.436 53.4204 -52.4547 53.4204 498.672 -56.6603 -48.3449 -47.1337 -1121.67 GPRESSAVG: 3149800 698.739 65.9319 -63.8511 53.5034 497.971 -54.4641 -42.9764 -53.1322 -1118.75 ENERGY: 3149800 6325.4658 12329.1582 5034.2070 245.9666 -113384.4410 1226.9064 0.6500 0.0000 35079.0976 -53142.9895 307.3412 -88222.0870 -52960.0443 308.8470 -11878.1003 146.6927 455254.4943 24.4809 25.9872 SMD 3149900 -15.8816 -3.35449 -26.0039 0 0 -40.6723 PRESSURE: 3149900 -11459.4 -96.9115 250.068 -96.9115 -12109.8 -147.118 241.595 -138.236 -12698 GPRESSURE: 3149900 855.389 109.701 47.9225 -40.2365 251.266 -19.2357 -93.8477 -47.1927 -995.666 PRESSAVG: 3149900 660.984 22.231 75.7448 22.231 365.377 -96.1367 79.8487 -96.8034 -1065.41 GPRESSAVG: 3149900 655.522 20.1583 79.3346 28.5751 370.805 -93.3491 78.8578 -89.7953 -1067.44 ENERGY: 3149900 6328.4714 12143.6668 5004.0407 262.7327 -113061.4675 1092.6231 0.9321 0.0000 35125.5256 -53103.4750 307.7480 -88229.0006 -52914.2650 308.1524 -12089.0932 36.9961 456439.8427 -13.0178 -13.7035 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3150000 -16.2279 -3.72388 -25.7929 0 0 -114.317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3150000 -11744.4 -19.9742 101.937 -19.9742 -11950 45.8685 98.3462 38.2774 -12775.4 GPRESSURE: 3150000 739.803 -40.5675 -35.9911 58.0994 283.989 135.022 32.7596 55.1971 -835.899 PRESSAVG: 3150000 669.761 5.29287 23.7548 5.29287 370.058 63.4649 18.3854 65.4361 -1009.75 GPRESSAVG: 3150000 667.368 -6.8491 26.0871 -7.65238 363.065 61.9025 24.1811 65.8128 -1014.38 TIMING: 3150000 CPU: 43383.2, 0.0229769/step Wall: 43383.2, 0.0229769/step, 26.2255 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3150000 6253.2691 12275.5128 4972.3238 233.4443 -113386.1316 1163.6528 1.2358 0.0000 35438.6712 -53048.0218 310.4916 -88486.6930 -52849.3646 308.8795 -12156.5961 62.6311 456560.5889 10.0230 5.3495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3150000 WRITING COORDINATES TO DCD FILE AT STEP 3150000 WRITING COORDINATES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART VELOCITIES SMD 3150100 -16.0996 -3.78562 -25.5229 0 0 -208.489 PRESSURE: 3150100 -11709.3 -183.969 223.648 -183.969 -11463.4 -117.373 222.749 -131.086 -13038.4 GPRESSURE: 3150100 520.443 -19.9733 206.048 -117.487 620.829 -41.4102 -14.4482 -98.7455 -1054.76 PRESSAVG: 3150100 571.517 -6.703 11.5222 -6.703 365.526 47.3059 9.45241 33.5522 -1051.39 GPRESSAVG: 3150100 574.731 -7.01326 10.3875 -9.2324 365.799 42.3235 13.5683 42.0164 -1052.8 ENERGY: 3150100 6309.0330 12229.8751 5002.0177 247.0138 -113018.0525 1065.7798 0.5194 0.0000 35072.2276 -53091.5860 307.2810 -88163.8136 -52905.2910 308.9002 -12070.3476 28.8386 456793.2470 -38.1164 -37.4239 SMD 3150200 -15.8202 -3.89582 -25.2857 0 0 -291.225 PRESSURE: 3150200 -12093.5 204.267 412.953 204.267 -12468.7 -115.88 410.558 -117.77 -13415.7 GPRESSURE: 3150200 128.052 51.4984 257.45 -11.1843 -157.437 -60.9902 221.521 -5.90532 -1268.58 PRESSAVG: 3150200 646.865 -49.7055 75.5685 -49.7055 342.475 67.4827 73.5454 56.3509 -1014.1 GPRESSAVG: 3150200 638.243 -44.1968 84.1249 -40.5823 351.27 72.6945 62.2942 41.4881 -1008.38 ENERGY: 3150200 6461.6235 12257.5705 4946.5372 253.3987 -113026.7904 884.1613 1.8059 0.0000 35228.6852 -52993.0082 308.6518 -88221.6934 -52814.3722 309.1482 -12659.3086 -432.6542 457536.8224 -8.2540 -6.2889 SMD 3150300 -15.8401 -4.07488 -25.8412 0 0 -98.5747 PRESSURE: 3150300 -11460.8 -15.5327 -151.194 -15.5327 -11701.3 215.818 -147.418 212.947 -12779.5 GPRESSURE: 3150300 724.412 -17.3733 -76.5768 60.1358 503.46 128.973 10.7427 88.0455 -688.216 PRESSAVG: 3150300 593.345 31.4632 -7.49304 31.4632 302.716 -22.3301 -5.55609 -24.683 -989.105 GPRESSAVG: 3150300 595.821 26.7718 -25.2763 27.974 296.695 -31.9499 -2.96907 -20.8708 -984.476 ENERGY: 3150300 6270.9566 12287.9682 4977.7658 244.0934 -113410.0966 1242.3893 1.4029 0.0000 35345.6554 -53039.8650 309.6767 -88385.5205 -52851.7998 309.0778 -11980.5337 179.8853 457692.8611 -31.0149 -30.6532 SMD 3150400 -16.1762 -3.91256 -25.6321 0 0 -171.564 PRESSURE: 3150400 -11321.3 -138.593 -351.272 -138.593 -12354.4 -136.97 -352.807 -155.957 -13462.1 GPRESSURE: 3150400 811.392 100.479 -207.248 -123.875 17.654 0.967973 -141.098 -48.4832 -1233.58 PRESSAVG: 3150400 706.188 -36.3475 -77.1991 -36.3475 343.566 -126.665 -76.8371 -139.281 -1048.6 GPRESSAVG: 3150400 715.236 -25.1761 -75.1506 -46.2851 345.8 -120.706 -70.19 -142.377 -1053.8 ENERGY: 3150400 6390.1641 12172.1663 5038.3827 252.1955 -113544.9334 1219.2370 2.6771 0.0000 35313.4297 -53156.6809 309.3943 -88470.1106 -52972.4004 309.2844 -12379.2583 -134.8462 456809.6421 0.3860 2.4114 SMD 3150500 -16.3278 -3.94544 -25.5529 0 0 -199.455 PRESSURE: 3150500 -11241.5 -171.328 -143.534 -171.328 -12110.9 -336.062 -151.151 -354.601 -13374.2 GPRESSURE: 3150500 735.003 58.8248 -88.4755 -66.5652 522.975 -125.83 -28.1831 -287.134 -1242.04 PRESSAVG: 3150500 728.535 -87.8172 -79.4135 -87.8172 338.574 -61.0581 -83.9361 -82.2898 -1060.95 GPRESSAVG: 3150500 728.921 -84.9082 -74.9221 -81.0707 343.002 -57.0438 -88.3066 -87.2135 -1066.55 ENERGY: 3150500 6347.1721 12230.4524 5010.1756 248.1055 -113469.8631 1188.6141 2.4064 0.0000 35206.0885 -53236.8484 308.4539 -88442.9370 -53058.5616 308.8803 -12242.1994 5.3137 456433.3805 2.0517 1.7898 SMD 3150600 -16.2274 -4.1056 -26.2876 0 -0 55.456 PRESSURE: 3150600 -11335 -535.575 51.4534 -535.575 -12333.4 15.7376 47.1757 2.70579 -13494.5 GPRESSURE: 3150600 813.391 -311.594 6.03502 -300.365 141.802 125.965 160.736 -161.019 -1573.8 PRESSAVG: 3150600 703.038 -121.818 -43.8363 -121.818 425.813 -58.7651 -50.8063 -73.8064 -1097.14 GPRESSAVG: 3150600 699.302 -127.323 -39.2365 -112.801 426.882 -63.8296 -60.6402 -58.9017 -1092.27 ENERGY: 3150600 6420.3872 12263.5105 4985.8813 243.1885 -113548.8866 1217.9485 1.7703 0.0000 35099.2092 -53316.9910 307.5174 -88416.2002 -53133.9581 308.0823 -12387.6141 -206.2012 457434.4198 10.5697 11.3041 SMD 3150700 -16.2562 -3.76496 -25.9947 0 0 -46.6611 PRESSURE: 3150700 -11619.7 -398.473 -371.892 -398.473 -12166.9 262.957 -373.131 263.041 -13535.9 GPRESSURE: 3150700 594.708 -406.118 -203.34 -119.53 238.037 215.821 -356.45 8.33041 -1400.64 PRESSAVG: 3150700 680.193 -143.842 95.6809 -143.842 372.997 -73.7398 94.8645 -78.2352 -1057.98 GPRESSAVG: 3150700 679.624 -147.596 95.4223 -148.413 365.777 -75.6579 93.6171 -97.4661 -1061.1 ENERGY: 3150700 6309.0846 12198.3035 5056.4225 244.8405 -113588.2128 1321.4168 0.8874 0.0000 35245.8571 -53211.4005 308.8023 -88457.2575 -53027.2492 308.3788 -12440.8415 -189.2980 457493.8558 -1.5957 -5.2317 SMD 3150800 -15.7728 -4.02345 -26.1997 0 -0 24.2131 PRESSURE: 3150800 -11109.2 -328.409 111.39 -328.409 -11611.4 -318.698 107.256 -317.399 -13009.7 GPRESSURE: 3150800 1214.29 -269.741 1.05192 -124.631 775.655 125.856 60.2217 -111.101 -809.709 PRESSAVG: 3150800 741.912 -128.623 -18.7657 -128.623 395.054 -82.7312 -20.9574 -80.9703 -1089.6 GPRESSAVG: 3150800 737.791 -123.335 -15.4296 -123.62 397.601 -77.9396 -6.50902 -64.4638 -1090.86 ENERGY: 3150800 6317.1558 12352.4186 5000.8506 231.0700 -113665.2487 1490.6232 1.1752 0.0000 35041.5891 -53230.3661 307.0126 -88271.9552 -53046.2546 308.1398 -11910.1079 393.4110 456844.0538 15.7879 14.8438 SMD 3150900 -15.6955 -3.55217 -25.4722 0 0 -228.848 PRESSURE: 3150900 -11492.3 277.561 99.2925 277.561 -11469.7 -172.301 96.5461 -178.518 -13198.1 GPRESSURE: 3150900 753.298 -102.491 -11.1259 88.1803 453.252 196.361 -113.309 -111.615 -957.096 PRESSAVG: 3150900 723.659 -101.431 -0.528782 -101.431 343.476 -105.04 -2.62822 -106.233 -1097.52 GPRESSAVG: 3150900 719.848 -110.933 -12.1724 -106.814 337.583 -99.8238 -3.71077 -116.937 -1091.24 ENERGY: 3150900 6336.4858 12317.6452 5021.0943 240.0462 -113297.7204 1193.5497 0.7078 0.0000 35025.8123 -53162.3790 306.8744 -88188.1913 -52978.0544 308.2036 -12053.3392 83.1511 455795.2276 -10.1269 -11.2691 SMD 3151000 -15.3824 -3.93547 -25.4721 0 0 -229.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3151000 -11514.2 8.86389 -49.1465 8.86389 -12303.2 70.0948 -45.8616 57.3308 -13240.9 GPRESSURE: 3151000 605.529 -174.166 113.089 -284.671 -48.4733 -1.98367 -28.0738 43.7932 -1175.71 PRESSAVG: 3151000 671.31 -39.6211 -100.08 -39.6211 275.906 -30.4287 -100.775 -40.2397 -905.967 GPRESSAVG: 3151000 682.448 -40.99 -94.947 -49.8361 277.004 -41.0523 -104.527 -43.331 -910.157 TIMING: 3151000 CPU: 43406, 0.0228453/step Wall: 43406, 0.0228452/step, 26.069 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3151000 6413.0233 12160.2745 5034.6394 245.5990 -113242.8907 895.2967 1.2086 0.0000 35347.5352 -53145.3141 309.6931 -88492.8493 -52964.4535 308.4726 -12352.7577 -206.2178 455716.9942 13.7493 16.4316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3151000 WRITING COORDINATES TO DCD FILE AT STEP 3151000 WRITING COORDINATES TO RESTART FILE AT STEP 3151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3151000 FINISHED WRITING RESTART VELOCITIES SMD 3151100 -15.8544 -3.78057 -25.9262 0 0 -71.84 PRESSURE: 3151100 -11054.7 163.39 99.3207 163.39 -11874.5 -275.703 102.184 -288.511 -12765.3 GPRESSURE: 3151100 879.15 126.084 113.583 69.0959 402.546 -388.203 74.7854 -215.82 -897.946 PRESSAVG: 3151100 723.363 -82.95 3.92929 -82.95 239.152 -54.4971 5.6954 -66.7297 -887.966 GPRESSAVG: 3151100 717.995 -78.8836 11.5881 -71.2723 251.564 -52.6833 9.05385 -53.4534 -891.501 ENERGY: 3151100 6366.3221 12300.7023 4991.2036 236.6769 -113473.6878 1283.8729 1.5050 0.0000 35144.2519 -53149.1531 307.9121 -88293.4050 -52970.0461 308.9843 -11898.1505 127.9169 455916.6749 24.8493 26.0195 SMD 3151200 -15.4748 -3.80586 -25.935 0 0 -69.1146 PRESSURE: 3151200 -11900.1 -49.9257 -252.775 -49.9257 -11953.5 -1.75798 -254.556 -14.0448 -13248.3 GPRESSURE: 3151200 622.918 -201.319 -260.669 -15.5235 205.283 -19.4401 -182.336 -182.572 -1101.77 PRESSAVG: 3151200 796.757 -68.0991 14.6801 -68.0991 300.099 -74.0081 15.3306 -86.5432 -1000.27 GPRESSAVG: 3151200 795.183 -61.1651 2.95206 -71.6121 299.414 -71.1796 14.5078 -87.1151 -993.741 ENERGY: 3151200 6294.8503 12274.2683 5018.6398 227.7111 -113617.5853 1176.9104 0.8956 0.0000 35495.5555 -53128.7544 310.9900 -88624.3098 -52938.8194 309.6230 -12367.2676 -91.1907 456599.9186 32.1942 33.6186 LDB: ============= START OF LOAD BALANCING ============== 43418.3 LDB: ============== END OF LOAD BALANCING =============== 43418.3 SMD 3151300 -15.7804 -3.20374 -25.9438 0 0 -66.4267 PRESSURE: 3151300 -11774.5 164.864 -499.652 164.864 -12074.5 -321.904 -501.105 -334.314 -12904 GPRESSURE: 3151300 751.484 -118.375 -271.672 -162.096 291.607 -214.571 -256.514 -218.814 -859.472 PRESSAVG: 3151300 611.539 -70.1787 7.79455 -70.1787 333.937 48.4298 6.3824 36.9034 -978.56 GPRESSAVG: 3151300 618.008 -77.2721 7.5963 -65.5138 329.181 48.1873 -3.07549 34.5438 -980.508 ENERGY: 3151300 6337.1567 12392.2480 4994.0195 259.2992 -113536.2320 1173.9343 0.7038 0.0000 35211.4921 -53167.3784 308.5012 -88378.8704 -52980.7706 309.0532 -12251.0085 61.2066 456473.4776 -11.0284 -11.1064 LDB: ============= START OF LOAD BALANCING ============== 43420.6 LDB: TIME 43420.6 LOAD: AVG 1.50818 MAX 1.54267 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22541 LDB: TIME 43420.6 LOAD: AVG 1.50818 MAX 1.54267 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22541 LDB: ============== END OF LOAD BALANCING =============== 43420.6 SMD 3151400 -15.9609 -3.31091 -26.0714 0 0 -22.4396 PRESSURE: 3151400 -11628.2 -226.844 -72.9745 -226.844 -12294.6 -29.0273 -66.4482 -47.3666 -13576.4 GPRESSURE: 3151400 858.669 -334.185 -135.679 -214.029 225.619 60.874 46.9156 22.7056 -1322 PRESSAVG: 3151400 661.299 2.57199 -29.7086 2.57199 386.441 6.65269 -6.53431 -35.7566 -974.378 GPRESSAVG: 3151400 659.45 4.2058 -29.8944 4.49974 385.493 1.02532 4.59454 -33.0613 -978.303 ENERGY: 3151400 6460.7338 12261.9523 5014.9593 252.4257 -113522.5949 1215.7658 1.1310 0.0000 35047.8507 -53267.7763 307.0675 -88315.6270 -53089.5450 308.6046 -12499.7063 -79.2384 456181.1238 24.4539 22.2134 SMD 3151500 -15.6212 -3.51136 -26.1404 0 -0 1.1671 PRESSURE: 3151500 -12641.9 128.181 327.938 128.181 -12228 -267.657 328.352 -270.195 -13471.9 GPRESSURE: 3151500 -48.4679 177.867 204.312 154.755 232.601 -120.982 175.086 -130.354 -1390.98 PRESSAVG: 3151500 583.223 -58.7912 86.8283 -58.7912 395.483 -95.0488 87.73 -103.61 -1010.77 GPRESSAVG: 3151500 576.568 -54.3675 94.81 -60.0024 397.269 -97.1877 83.4462 -105.238 -1008.3 ENERGY: 3151500 6466.1320 12399.3734 5061.0149 255.3833 -113480.3348 1159.8841 0.2138 0.0000 34908.3895 -53229.9436 305.8456 -88138.3332 -53050.6454 307.8208 -12780.6182 -402.2838 456497.0590 -10.6884 -11.4876 SMD 3151600 -15.7018 -3.19908 -26.066 0 0 -24.9974 PRESSURE: 3151600 -11440.1 23.5979 253.829 23.5979 -11751.9 -92.0543 252.544 -91.8067 -13166.3 GPRESSURE: 3151600 1204.12 50.1282 145.97 -69.9238 642.02 -93.863 169.164 51.1368 -999.213 PRESSAVG: 3151600 674.515 8.96487 4.22197 8.96487 318.25 -25.7846 4.68283 -27.1517 -997.869 GPRESSAVG: 3151600 678.193 2.96769 -3.96779 13.1465 308.211 -20.5192 6.25345 -25.2304 -999.927 ENERGY: 3151600 6374.4245 12232.1377 5026.0350 257.2721 -113735.2911 1259.6808 0.5406 0.0000 35364.5366 -53220.6637 309.8421 -88585.2003 -53031.1030 308.8492 -12119.4242 282.3105 455114.1934 -1.7012 -4.5076 SMD 3151700 -15.4127 -3.37982 -26.5293 0 -0 135.592 PRESSURE: 3151700 -11511.1 -122.975 226.191 -122.975 -11782.4 -409.059 217.476 -397.806 -13156.7 GPRESSURE: 3151700 753.097 62.4394 193.698 30.9396 637.053 -384.33 178.05 -251.542 -1037.11 PRESSAVG: 3151700 737.732 6.94299 135.545 6.94299 337.146 -34.0548 133.47 -31.8234 -1015.76 GPRESSAVG: 3151700 741.761 18.5932 132.379 7.32854 339.68 -35.4274 143.822 -37.9149 -1011.75 ENERGY: 3151700 6352.1475 12312.6502 4944.6395 259.4353 -113465.2199 1118.3093 1.0606 0.0000 35279.8371 -53197.1404 309.1000 -88476.9774 -53011.2721 309.0853 -12150.0522 117.6816 455591.3010 19.7041 23.2312 SMD 3151800 -15.8628 -3.44392 -26.474 0 -0 116.043 PRESSURE: 3151800 -11733.1 289.402 241.652 289.402 -12326.5 -165.333 227.619 -155.605 -13757.3 GPRESSURE: 3151800 270.43 134.732 211.311 177.274 -136.142 -154.93 12.4622 -229.227 -1503.33 PRESSAVG: 3151800 868.173 -50.0001 32.439 -50.0001 229.799 -155.827 17.9137 -147.511 -1094.89 GPRESSAVG: 3151800 863.814 -50.5665 39.2765 -60.318 232.705 -161.197 1.2972 -145.609 -1098.55 ENERGY: 3151800 6309.4635 12415.6640 4999.5239 247.8682 -113437.8601 1013.0834 1.4589 0.0000 35231.0329 -53219.7653 308.6724 -88450.7982 -53033.7145 308.9262 -12605.6288 -456.3488 455899.6342 1.0265 -0.6775 SMD 3151900 -15.7494 -3.08078 -26.0286 0 0 -39.031 PRESSURE: 3151900 -11101.6 157.805 -243.918 157.805 -11695.6 70.3837 -237.945 43.2727 -12978.1 GPRESSURE: 3151900 986.601 217.5 -263.216 201.333 658.395 -8.37234 -230.756 -6.41766 -918.662 PRESSAVG: 3151900 792.03 37.9457 2.63161 37.9457 287.385 53.1192 -4.39667 54.0385 -1111.59 GPRESSAVG: 3151900 787.512 27.5664 8.20521 46.4033 297.647 60.4635 3.15202 57.2978 -1109.82 ENERGY: 3151900 6385.4656 12258.3558 5021.8174 262.1322 -113618.1051 1225.8294 0.7903 0.0000 35228.1239 -53235.5905 308.6469 -88463.7144 -53057.5142 309.3242 -11925.0938 242.1115 455444.6036 -10.7242 -8.2191 SMD 3152000 -15.4913 -3.41843 -26.2001 0 -0 20.1908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3152000 -11408.6 -87.1755 57.6994 -87.1755 -12193.2 -130.718 56.0576 -126.389 -13574.7 GPRESSURE: 3152000 850.676 148.08 39.8657 102.872 224.532 -107.748 16.3228 39.9876 -1334.39 PRESSAVG: 3152000 625.503 -99.7508 36.2815 -99.7508 409.528 19.8559 35.384 13.1304 -1083.43 GPRESSAVG: 3152000 633.236 -93.2734 30.3062 -112.412 402.111 26.3407 34.54 13.18 -1086.34 TIMING: 3152000 CPU: 43429, 0.0230171/step Wall: 43429, 0.0230171/step, 26.2587 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3152000 6489.9500 12308.8481 5040.2183 244.2807 -113595.4178 1276.4251 1.3121 0.0000 35132.1302 -53102.2534 307.8059 -88234.3836 -52916.4299 309.4279 -12392.1521 -86.3931 455509.6629 -16.1327 -16.9961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3152000 WRITING COORDINATES TO DCD FILE AT STEP 3152000 WRITING COORDINATES TO RESTART FILE AT STEP 3152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3152000 FINISHED WRITING RESTART VELOCITIES SMD 3152100 -15.7718 -3.33306 -26.0736 0 0 -24.1213 PRESSURE: 3152100 -10999.8 -104.715 -34.9187 -104.715 -12077.3 207.558 -31.6339 212.831 -12645.7 GPRESSURE: 3152100 1119.02 -26.5558 171.584 225.444 506.109 84.4336 142.163 142.642 -606.922 PRESSAVG: 3152100 728.783 -0.928178 142.197 -0.928178 306.484 44.8418 142.848 47.9893 -1080.77 GPRESSAVG: 3152100 727.654 17.9237 141.845 4.7338 297.726 43.1471 140.043 45.3015 -1080.6 ENERGY: 3152100 6287.0205 12251.4349 5040.1254 260.3669 -113590.9152 1338.4792 0.4220 0.0000 35245.2818 -53167.7846 308.7972 -88413.0663 -52981.8710 309.2106 -11907.6014 339.4038 455394.0144 -15.1660 -18.4065 SMD 3152200 -15.9103 -3.53375 -25.7641 0 0 -131.97 PRESSURE: 3152200 -11586.1 -257.885 489.332 -257.885 -11958.4 -124.671 488.43 -115.267 -13061.4 GPRESSURE: 3152200 622.485 65.4795 117.084 -113.239 460.207 -87.0516 257.324 57.0963 -1348 PRESSAVG: 3152200 781.944 8.12504 21.0121 8.12504 229.214 68.3292 23.8882 67.555 -966.859 GPRESSAVG: 3152200 785.437 -4.11511 19.6027 17.7746 232.559 59.8468 27.8918 79.227 -970.816 ENERGY: 3152200 6272.8627 12335.1065 5046.0830 259.3618 -113497.9659 1166.3690 0.9193 0.0000 35181.7455 -53235.5181 308.2406 -88417.2635 -53045.1886 308.8680 -12201.9648 -88.4344 455231.4884 14.7663 15.7266 SMD 3152300 -15.7383 -3.28613 -26.0932 0 0 -17.999 PRESSURE: 3152300 -11128.9 -217.653 284.629 -217.653 -11862.2 101.807 280.868 114.127 -12648.6 GPRESSURE: 3152300 794.74 64.8389 107.097 91.1356 289.32 245.981 28.4372 10.2806 -1026.48 PRESSAVG: 3152300 798.842 -19.0491 95.3091 -19.0491 264.385 19.1006 93.7516 31.043 -1103.28 GPRESSAVG: 3152300 793.383 -30.7012 96.2993 -19.7749 266.377 31.4979 88.8527 15.9479 -1099.58 ENERGY: 3152300 6316.4980 12169.6834 5098.1541 257.8937 -113652.1978 1402.8933 0.9990 0.0000 35246.4590 -53159.6172 308.8076 -88406.0762 -52967.3144 308.5718 -11879.8806 19.1938 455511.0899 -13.3512 -13.2748 SMD 3152400 -15.6366 -3.34966 -26.3221 0 -0 61.1765 PRESSURE: 3152400 -11051.1 -215 -23.1745 -215 -11453.8 312.598 -31.0563 322.402 -12395.7 GPRESSURE: 3152400 1099.44 -22.175 -177.211 12.64 830.11 293.2 -91.7562 288.017 -338.578 PRESSAVG: 3152400 831.106 -30.5671 0.861403 -30.5671 296.454 108.867 -3.78498 121.078 -1136.58 GPRESSAVG: 3152400 836.609 -20.5409 3.62189 -34.6451 298.199 103.826 -3.9404 125.995 -1125.16 ENERGY: 3152400 6278.7715 12309.9305 5072.3213 250.3771 -114058.3800 1615.3807 1.6141 0.0000 35324.3572 -53205.6276 309.4900 -88529.9848 -53017.2533 308.2700 -11633.5304 530.3235 454692.4026 -3.0061 3.2158 SMD 3152500 -15.6643 -3.30806 -26.2883 0 -0 49.0873 PRESSURE: 3152500 -11587.5 -53.8328 211.135 -53.8328 -12281.1 256.856 209.193 257.691 -13257.8 GPRESSURE: 3152500 896.248 182.921 6.63681 -67.8896 309.336 224.417 155.742 55.1103 -1119.88 PRESSAVG: 3152500 826.046 33.4315 35.0012 33.4315 281.817 42.9259 30.6365 47.6467 -1145.62 GPRESSAVG: 3152500 829.059 34.9062 26.1846 26.7956 294.606 39.3203 35.1792 52.7701 -1155.87 ENERGY: 3152500 6325.4306 12320.1892 5013.2121 243.1134 -113462.7349 1165.2253 0.4610 0.0000 35171.0834 -53224.0200 308.1472 -88395.1034 -53038.8252 309.3326 -12375.4754 28.5678 454918.1732 -12.5866 -10.7346 SMD 3152600 -15.2685 -3.10926 -26.0008 0 0 -51.131 PRESSURE: 3152600 -11772.7 -103.341 -35.4191 -103.341 -12248.1 322.869 -31.0037 319.386 -13377.5 GPRESSURE: 3152600 875.573 19.9644 77.6651 -7.38477 277.764 242.587 -32.5519 242.772 -1209.32 PRESSAVG: 3152600 874.191 -105.824 35.118 -105.824 244.12 134.992 38.0414 127.894 -1102.94 GPRESSAVG: 3152600 869.236 -113.273 36.5532 -92.5126 232.444 143.388 37.8266 109.355 -1100.14 ENERGY: 3152600 6282.6439 12253.9783 5005.9844 246.7476 -113765.5737 1393.5816 1.3914 0.0000 35317.4499 -53263.7966 309.4295 -88581.2464 -53076.4253 308.8214 -12466.0980 -18.6616 455548.5847 5.1238 0.5134 SMD 3152700 -15.6158 -3.46164 -26.5186 0 -0 128.397 PRESSURE: 3152700 -11566.7 0.897366 23.7937 0.897366 -12169.1 92.1057 23.8654 90.0722 -13084.4 GPRESSURE: 3152700 687.634 109.129 62.0372 13.9047 394.793 44.5303 131.602 276.04 -1172.31 PRESSAVG: 3152700 731.585 82.3272 11.6331 82.3272 300.044 133.548 13.7039 130.411 -1046.68 GPRESSAVG: 3152700 730.905 89.3976 8.91012 77.5788 295.707 122.632 9.93412 142.216 -1046.23 ENERGY: 3152700 6372.7254 12301.5765 5013.0057 249.8316 -113844.1360 1458.0948 0.9377 0.0000 35186.5122 -53261.4522 308.2823 -88447.9644 -53083.7490 308.8924 -12273.3809 -29.9618 455314.7739 -5.0165 -6.5407 SMD 3152800 -15.752 -3.60875 -26.3064 0 -0 54.3226 PRESSURE: 3152800 -11247.3 16.8369 -308.099 16.8369 -11862.5 -461.355 -313.753 -463.809 -13071.4 GPRESSURE: 3152800 1137.69 128.031 -56.3506 17.5635 794.284 -396.86 -134.087 -309.973 -782.641 PRESSAVG: 3152800 807.383 -0.447228 26.4882 -0.447228 355.401 57.977 23.5639 50.4906 -1105.83 GPRESSAVG: 3152800 803.566 -8.20323 28.7825 -2.28049 364.377 61.8959 22.8795 52.9673 -1103.2 ENERGY: 3152800 6425.6431 12126.4651 5007.0406 238.3679 -113851.6388 1524.9328 0.4140 0.0000 35259.4575 -53269.3177 308.9214 -88528.7753 -53083.5623 309.1908 -12060.4094 383.1117 453887.1126 18.9846 21.5815 SMD 3152900 -15.5728 -3.3812 -26.3001 0 -0 51.7916 PRESSURE: 3152900 -11830.1 36.7106 245.446 36.7106 -12214.6 -40.4525 239.353 -43.6861 -12780.2 GPRESSURE: 3152900 461.869 -129.505 213.496 -81.8317 209.774 102.123 104.82 -0.562838 -923.048 PRESSAVG: 3152900 791.623 58.9584 -20.5615 58.9584 286.941 16.8839 -25.9087 15.7348 -1074.56 GPRESSAVG: 3152900 790.961 61.8678 -13.564 58.6887 276.2 20.0605 -26.865 20.1267 -1076.22 ENERGY: 3152900 6383.8554 12230.6474 5053.3402 263.2797 -113605.5633 1232.3277 0.3910 0.0000 35061.6541 -53380.0677 307.1884 -88441.7218 -53191.4194 308.2430 -12274.9717 -83.8017 454504.8260 1.3331 -3.0185 SMD 3153000 -15.7943 -3.33752 -26.0939 0 0 -20.1857 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3153000 -11433.1 68.7401 -143.261 68.7401 -11667.2 -134.808 -137.243 -142.028 -12746.1 GPRESSURE: 3153000 807.367 125.572 -212.375 63.169 406.189 140.922 -69.5615 134.368 -768.084 PRESSAVG: 3153000 619.597 -60.9752 -83.2095 -60.9752 351.216 78.6257 -82.4151 74.7074 -1018.73 GPRESSAVG: 3153000 625.205 -63.6207 -83.0634 -50.6125 350.716 85.1601 -81.9109 76.0239 -1014.4 TIMING: 3153000 CPU: 43451.9, 0.0229044/step Wall: 43451.9, 0.0229044/step, 26.1238 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3153000 6421.7763 12282.0120 4984.1567 250.0608 -113745.2561 1332.8929 0.7565 0.0000 35014.6469 -53458.9541 306.7766 -88473.6010 -53280.0474 307.5995 -11948.8111 148.4907 455183.7131 -15.9707 -12.8270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3153000 WRITING COORDINATES TO DCD FILE AT STEP 3153000 WRITING COORDINATES TO RESTART FILE AT STEP 3153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3153000 FINISHED WRITING RESTART VELOCITIES SMD 3153100 -15.7227 -3.19117 -26.2423 0 -0 31.021 PRESSURE: 3153100 -11345.3 329.919 -110.544 329.919 -11755.9 98.3703 -103.063 99.5953 -13415.5 GPRESSURE: 3153100 818.507 93.326 68.2076 150.594 389.975 -2.89428 93.7142 -23.1458 -991.736 PRESSAVG: 3153100 817.925 91.1638 16.5991 91.1638 247.97 89.1261 23.6154 83.0499 -1017.37 GPRESSAVG: 3153100 827.499 85.5569 6.49596 78.9241 254.179 91.8243 28.5047 68.7153 -1019.56 ENERGY: 3153100 6447.4777 12129.9496 5025.3204 237.0273 -113621.7659 1331.1723 0.9498 0.0000 34942.9229 -53506.9460 306.1482 -88449.8689 -53319.7788 307.3687 -12172.2712 72.2483 456721.2480 16.1764 20.7047 SMD 3153200 -15.5435 -3.29997 -26.0375 0 0 -40.4794 PRESSURE: 3153200 -11618.8 276.603 -183.649 276.603 -12246 346.421 -175.495 352.403 -13856.2 GPRESSURE: 3153200 794.058 246.983 -16.7434 230.979 111.588 149.774 -96.4218 138.309 -1552.39 PRESSAVG: 3153200 876.689 65.8896 -46.1023 65.8896 295.714 80.0799 -15.5958 51.3161 -1085.12 GPRESSAVG: 3153200 860.946 76.1551 -28.8297 76.0007 304.925 59.0134 -14.7256 65.5482 -1092.76 ENERGY: 3153200 6447.2189 12325.4169 4962.0234 248.0357 -113712.6444 1285.4599 1.4893 0.0000 34888.8268 -53554.1736 305.6742 -88443.0003 -53369.8503 306.6840 -12573.6533 -215.5824 455961.6878 29.0950 24.3712 SMD 3153300 -15.3869 -3.81619 -25.7796 0 0 -130.424 PRESSURE: 3153300 -11830.4 -332.476 -89.7257 -332.476 -11986.2 115.159 -88.1269 114.068 -13467.9 GPRESSURE: 3153300 819.898 -170.087 153.853 -187.386 116.409 119.685 0.365951 43.0777 -1261.5 PRESSAVG: 3153300 702.549 61.104 46.7693 61.104 360.663 157.925 51.3216 165.471 -1035.43 GPRESSAVG: 3153300 701.281 52.6284 39.9988 57.5055 353.679 162.164 46.5586 156.955 -1028.82 ENERGY: 3153300 6364.7017 12219.1157 5049.6752 249.8064 -113591.8680 1244.4357 0.7644 0.0000 34974.8174 -53488.5517 306.4276 -88463.3691 -53304.6255 307.3052 -12428.1630 -108.3971 456135.9061 9.2606 8.7149 SMD 3153400 -15.6825 -4.18781 -25.9557 0 0 -69.5689 PRESSURE: 3153400 -11847.4 148.364 -55.801 148.364 -11937.3 -83.6456 -59.6641 -81.1236 -13138 GPRESSURE: 3153400 605.627 71.9088 -20.191 232.435 270.381 -116.685 11.1135 -127.793 -1032.72 PRESSAVG: 3153400 747.466 -14.0776 107.291 -14.0776 245.442 91.0536 104.905 94.1406 -1034.89 GPRESSAVG: 3153400 754.412 3.16259 109.942 -20.6305 244.173 100.356 93.7913 96.1481 -1036.1 ENERGY: 3153400 6357.8745 12161.5233 5017.2954 261.1029 -113433.8640 1238.2402 0.5053 0.0000 34894.1883 -53503.1342 305.7212 -88397.3225 -53316.4700 307.4576 -12307.5968 -52.2378 455581.4078 -13.9950 -12.5053 SMD 3153500 -15.7838 -4.04246 -26.0895 0 0 -23.435 PRESSURE: 3153500 -11444.3 202.825 49.7399 202.825 -11750.3 -36.9725 47.3664 -28.4758 -13080.4 GPRESSURE: 3153500 840.83 -143.02 6.83119 -56.184 264.26 -88.2262 45.0572 103.144 -1101.86 PRESSAVG: 3153500 839.62 -9.85678 62.5676 -9.85678 303.007 68.6625 61.127 72.1416 -1105.61 GPRESSAVG: 3153500 833.003 -17.0721 50.9856 -13.1842 298.99 68.6135 74.4352 71.0036 -1107.94 ENERGY: 3153500 6272.6559 12329.9616 4964.9659 240.6663 -113329.6830 1040.9570 0.6947 0.0000 35037.0914 -53442.6903 306.9732 -88479.7818 -53258.7171 307.2521 -12091.6850 1.0757 454272.7394 12.3403 8.0174 SMD 3153600 -15.3416 -4.03026 -26.1581 0 -0 0.034459 PRESSURE: 3153600 -11468.5 270.358 21.2159 270.358 -11767.3 552.467 21.0133 556.082 -12822.2 GPRESSURE: 3153600 918.036 86.0685 -46.1722 219.34 566.077 328.633 -162.886 203.223 -697.285 PRESSAVG: 3153600 708.05 57.2858 58.5625 57.2858 303.441 104.318 54.815 109.877 -1002.9 GPRESSAVG: 3153600 711.293 55.5306 60.9159 68.4009 308.903 99.0021 45.861 117.568 -1001.98 ENERGY: 3153600 6311.2240 12225.5608 5044.3746 246.9030 -113790.5291 1513.3828 1.6713 0.0000 35060.8242 -53386.5884 307.1811 -88447.4126 -53196.6568 307.2476 -12019.3314 262.2760 454932.5368 2.8620 6.0718 SMD 3153700 -15.8758 -3.89273 -26.0574 0 0 -35.2891 PRESSURE: 3153700 -11851.6 -77.5148 -5.44742 -77.5148 -12696.5 261.261 5.57552 257.629 -13116.8 GPRESSURE: 3153700 433.739 -30.938 -4.29105 -0.279781 -134.154 120.138 -25.2225 187.193 -1195.13 PRESSAVG: 3153700 789.592 32.1682 64.2965 32.1682 238.28 241.817 71.2019 243.113 -960.7 GPRESSAVG: 3153700 792.715 30.9347 65.4051 18.477 234.582 248.592 75.077 241.87 -959.513 ENERGY: 3153700 6297.0050 12277.0746 5031.7685 250.8208 -113564.8329 1222.3756 1.3809 0.0000 35237.4768 -53246.9308 308.7289 -88484.4075 -53065.2301 308.1178 -12554.9886 -298.5138 455417.8746 22.3908 22.5944 SMD 3153800 -15.3639 -4.0337 -26.1218 0 0 -13.2824 PRESSURE: 3153800 -11586.9 229.147 -301.742 229.147 -12078.2 131.035 -301.769 126.115 -12987.2 GPRESSURE: 3153800 706.218 183.807 -0.276322 70.3734 407.853 5.32262 -50.8266 -71.5005 -846.248 PRESSAVG: 3153800 817.586 80.761 -7.13919 80.761 253.645 123.395 -3.53513 117.609 -951.934 GPRESSAVG: 3153800 815.759 77.5138 2.32918 85.9104 248.837 127.262 4.62731 105.007 -950.061 ENERGY: 3153800 6316.9101 12106.0838 5082.6129 238.3409 -113710.4707 1312.0470 1.1054 0.0000 35453.6991 -53199.6714 310.6233 -88653.3706 -53005.8913 308.7455 -12217.4341 89.2745 454978.6021 39.7658 38.1784 SMD 3153900 -15.4821 -3.93842 -26.2874 0 -0 43.8971 PRESSURE: 3153900 -11568.2 300.491 38.1421 300.491 -11855.1 114.423 34.2768 108.112 -13572.6 GPRESSURE: 3153900 804.223 158.214 173.623 340.459 439.576 166.217 -117.355 39.118 -1100.78 PRESSAVG: 3153900 826.622 96.7076 22.4894 96.7076 318.892 83.5617 22.1298 78.6424 -1176.91 GPRESSAVG: 3153900 827.73 96.5169 12.1062 103.9 319.953 88.1219 16.308 80.3286 -1175.02 ENERGY: 3153900 6339.4656 12288.4100 5049.8524 239.9135 -113590.2140 1357.3441 1.4897 0.0000 35142.3060 -53171.4327 307.8950 -88313.7387 -52985.4564 308.9394 -12331.9759 47.6739 453685.9070 -10.4648 -9.1131 SMD 3154000 -15.4676 -3.84007 -26.3037 0 -0 49.212 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3154000 -11406.8 0.603796 44.3574 0.603796 -12233.1 -267.312 37.5036 -261.169 -13631.5 GPRESSURE: 3154000 754.832 156.643 25.849 21.6355 49.58 -118.047 219.028 -232.362 -1230.47 PRESSAVG: 3154000 850.229 155.282 -67.169 155.282 365.586 30.5636 -73.6034 31.6596 -1174.65 GPRESSAVG: 3154000 845.422 161.009 -61.3582 149.723 367.901 14.2691 -66.5642 38.9226 -1170.71 TIMING: 3154000 CPU: 43474.8, 0.0228565/step Wall: 43474.8, 0.0228565/step, 26.0628 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3154000 6374.9125 12235.4868 4995.4044 258.4220 -113551.1942 1283.4349 1.3054 0.0000 35270.8020 -53131.4263 309.0208 -88402.2282 -52944.4128 309.0838 -12423.8233 -142.0194 454024.3886 13.7227 14.2037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3154000 WRITING COORDINATES TO DCD FILE AT STEP 3154000 WRITING COORDINATES TO RESTART FILE AT STEP 3154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3154000 FINISHED WRITING RESTART VELOCITIES SMD 3154100 -15.5022 -3.60986 -26.5799 0 -0 144.816 PRESSURE: 3154100 -11418.3 -317.417 41.7227 -317.417 -12027.1 189.437 40.6719 198.697 -13095.1 GPRESSURE: 3154100 868.826 -148.677 22.6082 -205.485 258.596 80.8283 -106.848 141.668 -812.601 PRESSAVG: 3154100 939.298 2.55289 178.951 2.55289 325.735 43.2408 175.27 51.77 -1202.07 GPRESSAVG: 3154100 947.272 3.22895 176.071 1.54141 321.662 51.0761 170.594 49.3933 -1205.04 ENERGY: 3154100 6470.3720 12347.9309 5023.2954 236.8558 -113511.5745 1194.6406 0.6018 0.0000 35123.3014 -53114.5766 307.7285 -88237.8780 -52937.4319 309.0849 -12180.1913 104.9404 454329.8694 20.9884 21.2991 SMD 3154200 -15.5341 -3.42357 -26.6462 0 -0 167.514 PRESSURE: 3154200 -11376.3 113.309 334.102 113.309 -11976.9 -26.4509 326.125 -19.154 -13105.7 GPRESSURE: 3154200 988.88 139.015 76.7196 211.184 367.427 83.7498 -7.6311 -38.3203 -1017.6 PRESSAVG: 3154200 935.609 39.9873 86.495 39.9873 253.585 61.0519 82.5537 70.0144 -1172.26 GPRESSAVG: 3154200 934.684 33.4934 87.094 38.2459 259.022 60.9472 78.7321 73.2835 -1173.62 ENERGY: 3154200 6348.9401 12197.5083 5034.5027 243.6482 -113633.2469 1381.2488 0.8470 0.0000 35252.5499 -53174.0019 308.8609 -88426.5518 -52990.5554 308.4524 -12152.9673 112.9026 454372.6645 5.6456 6.6953 SMD 3154300 -15.7385 -3.79464 -26.4672 0 -0 104.978 PRESSURE: 3154300 -11115.3 200.814 -119.67 200.814 -11681.5 173.423 -120.63 184.122 -13202.5 GPRESSURE: 3154300 1110.91 101.363 -50.1933 164.266 559.069 124.529 -43.2225 122.128 -1290.25 PRESSAVG: 3154300 877.7 115.693 -31.2855 115.693 362.562 21.665 -33.8961 34.136 -1198.12 GPRESSAVG: 3154300 876.77 109.917 -33.8072 122.989 365.33 20.9698 -26.5207 29.696 -1202.38 ENERGY: 3154300 6277.8112 12315.3336 5023.7522 256.0693 -113659.2506 1394.9979 1.1545 0.0000 35259.8183 -53130.3136 308.9246 -88390.1318 -52943.2178 309.0001 -11999.7584 126.5775 454653.1731 14.0466 13.2405 SMD 3154400 -15.2994 -3.8775 -26.0729 0 0 -32.3318 PRESSURE: 3154400 -11084.8 -58.0757 -147.557 -58.0757 -11913.5 27.8429 -149.342 25.6674 -13434.9 GPRESSURE: 3154400 1186.72 114.143 -19.8147 138.994 367.716 56.6276 -98.1373 6.35898 -1034.16 PRESSAVG: 3154400 943.24 108.177 -35.7766 108.177 384.273 6.53795 -39.343 9.37808 -1299.42 GPRESSAVG: 3154400 935.6 114.129 -28.2194 116.834 384.813 0.449893 -42.2289 16.3098 -1297.8 ENERGY: 3154400 6339.5367 12356.7419 4987.6080 250.2058 -113590.8986 1305.6006 0.8878 0.0000 35269.7040 -53080.6138 309.0112 -88350.3178 -52897.7694 309.6368 -12144.4082 173.4246 454262.6598 9.3653 7.5380 SMD 3154500 -15.5416 -3.97723 -26.2571 0 -0 31.3087 PRESSURE: 3154500 -11754.5 53.8213 -525.902 53.8213 -12367.5 110.573 -529.564 108.144 -13820.8 GPRESSURE: 3154500 556.342 -134.664 -231.491 107.826 114.062 145.32 -185.13 48.8946 -1442.14 PRESSAVG: 3154500 818.356 90.8015 -78.2661 90.8015 310.659 46.321 -79.8656 44.5385 -1132.98 GPRESSAVG: 3154500 825.946 92.2747 -89.9584 83.6171 311.107 57.5286 -71.8623 30.1571 -1132.61 ENERGY: 3154500 6299.9870 12133.1731 5005.7078 251.5544 -113180.7318 1044.4214 1.5777 0.0000 35407.5432 -53036.7671 310.2189 -88444.3104 -52853.9807 309.1316 -12647.6159 -257.2462 455543.2703 -1.3220 1.4807 SMD 3154600 -15.7151 -3.80502 -26.0799 0 0 -30.5904 PRESSURE: 3154600 -11093.5 91.7206 -273.989 91.7206 -12199.4 -261.18 -275.234 -274.258 -12943.5 GPRESSURE: 3154600 801.517 -111.186 -75.3297 30.798 346.63 -185.73 18.6359 -254.356 -1174.01 PRESSAVG: 3154600 828.854 80.2175 3.71212 80.2175 392.462 -58.7105 1.51296 -65.1752 -1169.87 GPRESSAVG: 3154600 824.132 74.6391 4.68697 69.9746 389.902 -64.6531 0.845139 -52.408 -1174.64 ENERGY: 3154600 6387.8340 12268.0372 4972.8652 265.0797 -113308.7375 1326.0450 1.4773 0.0000 34985.6119 -53101.7871 306.5222 -88087.3990 -52921.3907 308.3529 -12078.7995 -8.6203 456124.1063 17.1476 13.1320 SMD 3154700 -15.8555 -3.77581 -25.7811 0 0 -134.744 PRESSURE: 3154700 -11532.7 107.522 -384.629 107.522 -12591.3 -117.492 -389.047 -129.026 -13027.6 GPRESSURE: 3154700 636.906 -1.01916 -21.2257 117.555 143.462 -137.354 -315.657 -141.436 -1086.66 PRESSAVG: 3154700 811.054 112.287 -12.6331 112.287 343.113 -53.9356 -15.6028 -63.6295 -1087.28 GPRESSAVG: 3154700 816.547 115.504 -12.5775 127.054 349.521 -54.6477 -19.7354 -68.704 -1089.49 ENERGY: 3154700 6373.7887 12210.1604 5014.2600 241.7772 -113476.6247 1237.5606 1.4353 0.0000 35379.1478 -53018.4947 309.9701 -88397.6425 -52833.6651 309.2899 -12383.8780 -102.0987 455801.3164 22.2970 25.5248 SMD 3154800 -15.8571 -3.93144 -26.2598 0 -0 31.2119 PRESSURE: 3154800 -11766.7 -145.685 296.3 -145.685 -11619.2 -92.4302 294.96 -101.453 -12573.8 GPRESSURE: 3154800 675.79 -155.174 318.492 -100.567 661.486 -10.2475 220.112 111.821 -638.448 PRESSAVG: 3154800 709.861 82.5641 54.8496 82.5641 394.375 -71.4281 50.9512 -86.0408 -1115.39 GPRESSAVG: 3154800 709.06 84.8504 59.9313 67.761 387.725 -75.243 39.3662 -78.7877 -1109.48 ENERGY: 3154800 6354.6589 12312.4906 4981.0834 228.3178 -113448.9559 1288.1235 1.0304 0.0000 35256.3636 -53026.8877 308.8943 -88283.2514 -52846.7243 309.6915 -11986.5353 232.9427 455172.2230 -3.7187 -4.2321 SMD 3154900 -15.1712 -3.72654 -26.1276 0 0 -15.0891 PRESSURE: 3154900 -10880.4 487.646 -166.022 487.646 -12284.5 -200.564 -166.516 -209.005 -12863.3 GPRESSURE: 3154900 1101.41 224.039 -38.8262 206.897 86.8692 -103.221 -166.844 -67.7659 -1096.23 PRESSAVG: 3154900 802.723 74.1384 32.2284 74.1384 358.996 -25.7975 32.3052 -35.1579 -1224.31 GPRESSAVG: 3154900 795.449 67.8963 36.7554 85.8528 349.621 -16.3456 34.882 -38.2042 -1225.3 ENERGY: 3154900 6414.8065 12181.2014 5017.3142 239.1466 -113254.6496 1036.9493 0.5072 0.0000 35374.2208 -52990.5036 309.9269 -88364.7244 -52816.0034 309.6132 -12009.4048 30.6828 455114.4814 -20.8640 -26.7435 SMD 3155000 -15.6332 -3.9875 -26.0733 0 0 -34.2893 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3155000 -11829.4 266.989 161.176 266.989 -11688 -251.857 160.649 -264.556 -12839.1 GPRESSURE: 3155000 434.696 44.1007 193.061 58.828 462.814 -184.425 86.6201 -157.709 -643.961 PRESSAVG: 3155000 888.098 129.129 -25.9628 129.129 386.826 -105.481 -26.5647 -115.671 -1212.87 GPRESSAVG: 3155000 896.296 132.041 -31.9896 126.208 387.443 -111.398 -13.2504 -126.333 -1207.96 TIMING: 3155000 CPU: 43497.8, 0.0229612/step Wall: 43497.8, 0.0229612/step, 26.1758 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3155000 6332.0990 12274.1626 4966.4185 273.3145 -113470.8825 1220.3167 0.4035 0.0000 35412.5993 -52991.5683 310.2632 -88404.1676 -52804.9905 310.5056 -12118.8360 84.5162 454557.7039 20.6839 25.2591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3155000 WRITING COORDINATES TO DCD FILE AT STEP 3155000 WRITING COORDINATES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART VELOCITIES SMD 3155100 -16.3663 -4.43214 -26.0099 0 0 -56.6684 PRESSURE: 3155100 -11298.5 68.8741 50.6216 68.8741 -11965.4 -44.9627 45.1371 -53.8266 -13683.8 GPRESSURE: 3155100 796.531 232.919 123.631 -74.5419 20.6102 167.063 122.642 117.178 -1187.31 PRESSAVG: 3155100 876.464 87.344 117.901 87.344 322.785 -76.617 118.556 -85.3446 -1190.59 GPRESSAVG: 3155100 874.503 97.1491 113.893 83.4869 329.652 -70.166 102.344 -77.204 -1192.34 ENERGY: 3155100 6430.6488 12190.3389 5013.9333 246.4982 -113312.1064 1175.3495 0.4728 0.0000 35295.9799 -52958.8851 309.2414 -88254.8650 -52772.9540 309.8842 -12315.9226 -123.3900 455016.7844 2.8874 3.9391 SMD 3155200 -16.4854 -4.7065 -26.1185 0 0 -19.2849 PRESSURE: 3155200 -10774.4 32.3341 -262.577 32.3341 -11646.7 347.858 -267.239 345.298 -13032.6 GPRESSURE: 3155200 1150.1 -34.4604 -229.453 -215.594 359.038 323.45 -236.905 365.292 -809.808 PRESSAVG: 3155200 768.693 -14.9898 44.4741 -14.9898 401.646 109.618 39.5955 102.183 -1144.37 GPRESSAVG: 3155200 761.353 -18.1192 52.5363 -7.81386 395.821 101.559 49.1873 93.7239 -1148.67 ENERGY: 3155200 6366.9280 12121.2261 4991.6735 247.3728 -113321.5482 1205.4735 0.7365 0.0000 35451.0657 -52937.0720 310.6002 -88388.1377 -52754.3313 309.6981 -11817.9040 233.1100 455531.3285 8.6575 2.8361 LDB: ============= START OF LOAD BALANCING ============== 43510 LDB: ============== END OF LOAD BALANCING =============== 43510 SMD 3155300 -16.4896 -4.43627 -26.1749 0 0 -0.0276693 PRESSURE: 3155300 -11761 -43.5723 -43.6623 -43.5723 -11339.3 200.918 -51.1659 199.714 -13270.8 GPRESSURE: 3155300 420.742 -193.411 -208.716 -243.869 556.744 283.715 25.8783 55.0387 -1103.52 PRESSAVG: 3155300 742.284 37.1817 29.6735 37.1817 405.15 -104.665 21.9123 -104.986 -1168.44 GPRESSAVG: 3155300 753.318 35.7215 32.2432 27.4828 408.416 -99.0882 11.1355 -107.627 -1173.27 ENERGY: 3155300 6359.0074 12212.2296 5031.3825 251.3861 -113544.9258 1443.4169 1.3407 0.0000 35327.0819 -52919.0809 309.5139 -88246.1628 -52732.3386 309.5965 -12123.6970 -42.0110 455419.4190 -7.0015 -3.8460 LDB: ============= START OF LOAD BALANCING ============== 43512.3 LDB: TIME 43512.3 LOAD: AVG 1.50979 MAX 1.53834 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22765 LDB: TIME 43512.3 LOAD: AVG 1.50979 MAX 1.53834 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22765 LDB: ============== END OF LOAD BALANCING =============== 43512.3 SMD 3155400 -16.1575 -4.47696 -26.3113 0 -0 46.9943 PRESSURE: 3155400 -11810.7 49.135 -120.278 49.135 -11467.2 31.4072 -133.59 26.2519 -13327.6 GPRESSURE: 3155400 900.808 -143.265 -166.471 -9.56406 482.332 -45.2084 -16.7615 -192.01 -1175.52 PRESSAVG: 3155400 753.87 92.8101 -63.2285 92.8101 454.933 35.637 -70.1503 32.6792 -1196.62 GPRESSAVG: 3155400 745.95 97.5102 -65.015 91.1717 465.331 35.4644 -56.1917 34.0386 -1184.99 ENERGY: 3155400 6293.0997 12292.8266 5029.4740 249.5783 -113381.5080 1315.4092 1.6713 0.0000 35164.7561 -53034.6928 308.0917 -88199.4489 -52841.1651 309.6997 -12201.8513 69.2078 455644.0556 4.0594 8.7631 SMD 3155500 -15.7657 -4.1881 -26.0321 0 0 -50.3363 PRESSURE: 3155500 -11442.3 -132.275 -467.498 -132.275 -11967.4 -21.6107 -473.288 -17.0624 -12766 GPRESSURE: 3155500 1098.16 -90.7582 -269.653 76.6525 391.123 -241.869 -223.774 8.07509 -866.179 PRESSAVG: 3155500 731.893 43.7155 -14.3285 43.7155 502.026 2.19308 -24.0355 3.60379 -1235.26 GPRESSAVG: 3155500 732.994 37.5347 -16.6115 47.7493 500.328 -0.14495 -27.5352 0.322185 -1237.28 ENERGY: 3155500 6336.3243 12038.5298 5042.4291 239.5357 -113433.6137 1357.5675 2.2168 0.0000 35342.5357 -53074.4747 309.6493 -88417.0104 -52889.3060 308.8486 -12058.5415 207.7026 455174.6033 -0.4461 -1.3203 SMD 3155600 -15.8753 -4.09169 -25.8096 0 0 -127.978 PRESSURE: 3155600 -11005.3 -324.53 -565.859 -324.53 -11036.9 -483.728 -567.363 -467.352 -12891.7 GPRESSURE: 3155600 1311.26 -58.0793 -120.309 -162.226 1086.96 -418.264 -353.397 -257.447 -533.073 PRESSAVG: 3155600 792.767 34.6994 -51.255 34.6994 379.035 -116.498 -53.9544 -110.154 -1115.62 GPRESSAVG: 3155600 797.973 32.1425 -54.5138 45.2967 374.211 -107.502 -53.7768 -94.0582 -1118.5 ENERGY: 3155600 6335.3148 12111.5228 5003.0222 245.1605 -113318.7614 1311.9731 2.7482 0.0000 35292.0681 -53016.9517 309.2072 -88309.0198 -52833.9958 309.5680 -11644.6485 621.7137 455150.7250 18.7259 17.8949 SMD 3155700 -15.0203 -3.89844 -25.8849 0 0 -102.172 PRESSURE: 3155700 -11296.9 -45.9235 -68.1115 -45.9235 -12458 23.5131 -74.5524 34.1511 -13939.8 GPRESSURE: 3155700 677.675 -85.4554 212.38 -64.7945 75.1312 69.4803 106.709 -70.1677 -1484.06 PRESSAVG: 3155700 861.575 -3.15106 -95.7535 -3.15106 462.018 51.2651 -100.958 65.5338 -1258.14 GPRESSAVG: 3155700 855.82 5.70985 -91.867 -17.0656 461.082 50.142 -102.207 59.6437 -1254.76 ENERGY: 3155700 6443.4229 12168.5965 4976.8263 231.8144 -113371.5250 1129.1136 2.4316 0.0000 35355.5141 -53063.8055 309.7630 -88419.3196 -52880.0674 309.4682 -12564.8901 -243.7523 456209.1222 21.8162 20.7151 SMD 3155800 -15.7315 -4.34403 -25.9609 0 0 -76.0983 PRESSURE: 3155800 -10544.4 -133.204 -267.351 -133.204 -11441.8 159.844 -273.127 172.449 -13268 GPRESSURE: 3155800 1385.85 -19.0364 -231.573 -76.8782 685.919 168.975 -19.9615 274.793 -831.491 PRESSAVG: 3155800 851.782 -16.6623 -68.351 -16.6623 400.575 72.4134 -73.3104 84.7016 -1271.62 GPRESSAVG: 3155800 847.64 -22.18 -66.1894 -12.6248 404.32 63.3481 -84.8645 92.8966 -1276.11 ENERGY: 3155800 6341.1674 12180.3036 4980.8051 247.8795 -113417.5342 1472.4588 1.8369 0.0000 35133.6744 -53059.4087 307.8194 -88193.0831 -52868.5442 309.1124 -11751.3850 413.4256 455572.3891 -6.4213 -8.0513 SMD 3155900 -16.233 -4.23781 -26.0722 0 0 -37.8127 PRESSURE: 3155900 -11828.4 -161.874 327.486 -161.874 -11960.7 -139.504 325.621 -131.62 -13696.8 GPRESSURE: 3155900 524.512 -78.3179 436.44 -40.9261 436.014 -47.1048 88.653 21.6763 -1373 PRESSAVG: 3155900 857.211 -36.0205 8.75645 -36.0205 409.34 -89.4896 6.35241 -78.0924 -1275.91 GPRESSAVG: 3155900 860.472 -46.7158 5.40413 -35.63 404.503 -88.0457 7.25077 -75.0748 -1271.84 ENERGY: 3155900 6372.5594 12085.8460 4951.8230 246.1546 -113326.7369 1284.2157 2.0695 0.0000 35392.8476 -52991.2211 310.0901 -88384.0686 -52803.1586 309.1081 -12495.3042 -137.4925 456563.1119 -3.1203 -2.2874 SMD 3156000 -16.4734 -4.62335 -26.362 0 -0 62.5432 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3156000 -10931 42.4777 -207.213 42.4777 -11583.8 -158.985 -212.23 -146.537 -13432.4 GPRESSURE: 3156000 1168.22 52.2721 125.687 -4.32341 437.207 -92.18 -78.3552 -16.5225 -1104.38 PRESSAVG: 3156000 827.843 -18.2729 -21.3861 -18.2729 390.909 -29.6203 -24.1977 -19.1736 -1196.84 GPRESSAVG: 3156000 833.06 -14.0947 -20.8046 -21.0857 379.14 -28.0444 -16.0676 -28.4551 -1196.7 TIMING: 3156000 CPU: 43520.7, 0.0228933/step Wall: 43520.7, 0.0228933/step, 26.092 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3156000 6404.5939 12198.4712 5052.1473 256.1475 -113069.8373 1117.8440 1.9534 0.0000 35044.3605 -52994.3195 307.0369 -88038.6799 -52815.8446 308.6462 -11982.3949 167.0158 457668.4071 7.3041 5.1675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3156000 WRITING COORDINATES TO DCD FILE AT STEP 3156000 WRITING COORDINATES TO RESTART FILE AT STEP 3156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3156000 FINISHED WRITING RESTART VELOCITIES SMD 3156100 -16.6975 -4.55333 -26.1248 0 0 -20.2072 PRESSURE: 3156100 -10974.9 134.821 -402.568 134.821 -11536.5 250.236 -407.26 258.434 -13183.3 GPRESSURE: 3156100 1078.94 83.0501 -220.395 81.7513 472.658 68.7464 -398.085 205.991 -1055.14 PRESSAVG: 3156100 882.549 54.3879 -8.42123 54.3879 383.937 -49.3744 -13.0679 -41.0207 -1261.48 GPRESSAVG: 3156100 875.232 64.3725 -11.076 61.3918 389.814 -60.6226 -13.1869 -48.9754 -1262.13 ENERGY: 3156100 6318.7162 12126.1412 5011.0996 244.6797 -113073.7822 1144.5082 2.2227 0.0000 35306.8268 -52919.5877 309.3365 -88226.4146 -52730.2608 308.6712 -11898.2414 165.4867 456234.3529 1.6671 0.9725 SMD 3156200 -16.7448 -4.79904 -26.2454 0 -0 21.3195 PRESSURE: 3156200 -10624.8 88.0497 -187.559 88.0497 -11723.1 21.5338 -185.475 28.9935 -13308.5 GPRESSURE: 3156200 946.599 -70.8926 -102.203 -53.9107 390.289 52.6423 -106.317 -4.43885 -1129.55 PRESSAVG: 3156200 1074.03 -41.5008 -4.59292 -41.5008 343.04 -31.0679 -6.52474 -22.7831 -1304.31 GPRESSAVG: 3156200 1070.43 -48.905 -2.10039 -36.1078 343.92 -29.6586 -16.5117 -25.142 -1302.93 ENERGY: 3156200 6492.4396 12284.4487 4993.1163 230.8016 -113137.5090 1159.7470 3.0114 0.0000 35097.9281 -52876.0163 307.5062 -87973.9444 -52693.4979 308.1033 -11885.4587 69.1116 456084.5625 37.5872 37.1425 SMD 3156300 -16.734 -4.13959 -26.0322 0 0 -53.0891 PRESSURE: 3156300 -11060.8 -102.619 -117.382 -102.619 -12115.5 116.683 -104.908 120.608 -13758.7 GPRESSURE: 3156300 878.607 -256.961 -67.0879 -12.1604 114.897 183.247 151.068 265.659 -1459.07 PRESSAVG: 3156300 956.379 47.3514 -48.0858 47.3514 270.414 64.5284 -44.3601 75.6318 -1267 GPRESSAVG: 3156300 964.813 51.6494 -47.3768 35.8732 281.028 66.8176 -45.6872 78.7922 -1266.34 ENERGY: 3156300 6339.7642 12149.1010 4991.3313 244.2463 -112900.9247 963.2192 3.7643 0.0000 35263.6176 -52945.8809 308.9579 -88209.4985 -52756.5604 308.9276 -12311.6412 -155.1897 456792.2156 -13.4033 -6.8340 SMD 3156400 -16.7679 -4.35661 -26.2178 0 -0 11.0342 PRESSURE: 3156400 -11489.6 90.2087 -34.6599 90.2087 -11789.7 105.696 -42.7943 115.206 -13724.3 GPRESSURE: 3156400 599.967 97.826 -41.0951 155.375 279.56 -18.5761 -34.1299 274.094 -1656.54 PRESSAVG: 3156400 891.391 -18.309 -54.031 -18.309 378.451 93.3631 -51.6162 100.828 -1298.27 GPRESSAVG: 3156400 877.368 -12.5914 -51.9162 -18.2415 377.263 96.9103 -46.5205 100.081 -1296.86 ENERGY: 3156400 6360.0810 12153.6202 4958.7060 273.3977 -112878.8381 936.1328 2.6992 0.0000 35254.1740 -52940.0270 308.8751 -88194.2010 -52752.9157 308.9350 -12334.5258 -259.0057 456334.8301 -9.4775 -14.0776 SMD 3156500 -16.9436 -4.86532 -26.4627 0 -0 95.7656 PRESSURE: 3156500 -10912.6 -126.317 -65.1262 -126.317 -11539.9 146.67 -71.1486 157.924 -13348.2 GPRESSURE: 3156500 1211.55 -14.3899 157.671 -37.1242 574.184 -21.173 -157.945 82.2948 -885.594 PRESSAVG: 3156500 938.415 -47.272 -84.1216 -47.272 324.3 52.6025 -94.3154 61.5208 -1241.8 GPRESSAVG: 3156500 947.343 -57.5416 -84.6687 -42.6366 323.387 56.6817 -83.4577 61.7528 -1240.76 ENERGY: 3156500 6338.9862 12205.3218 4915.6784 238.4077 -113265.5232 1289.4913 1.9648 0.0000 35254.6652 -53021.0076 308.8795 -88275.6729 -52830.7272 309.4906 -11933.5761 300.0469 456116.7377 6.9723 9.9909 SMD 3156600 -17.0067 -4.60524 -26.0912 0 0 -33.6399 PRESSURE: 3156600 -10719.3 -58.8183 -2.49643 -58.8183 -12230.7 323.234 -9.3621 327.109 -13466.4 GPRESSURE: 3156600 1229.07 182.115 -137.476 171.221 253.43 403.3 111.39 26.3397 -1068.19 PRESSAVG: 3156600 1083.36 -8.63159 -117.553 -8.63159 290.783 -9.44348 -116.676 -8.75116 -1331.97 GPRESSAVG: 3156600 1085.74 -6.88654 -109.224 -13.0735 291.639 3.01848 -128.627 -15.9099 -1336.33 ENERGY: 3156600 6361.8434 12265.7912 4907.5091 255.9101 -113317.8465 1275.4731 1.1553 0.0000 35240.6717 -53009.4927 308.7568 -88250.1644 -52824.3404 309.3494 -12138.7973 138.1019 455966.9319 14.0577 13.6813 SMD 3156700 -16.4541 -4.58912 -26.2985 0 -0 38.0375 PRESSURE: 3156700 -11327.4 -174.277 -14.1296 -174.277 -12157.3 82.3825 -17.6721 82.4935 -13927.1 GPRESSURE: 3156700 361.202 33.8364 -107.123 -182.803 263.089 101.969 -228.59 -13.8022 -1400.17 PRESSAVG: 3156700 894.762 -101.28 -124.847 -101.28 299.302 124.932 -126.878 122.549 -1138.56 GPRESSAVG: 3156700 894.87 -97.7493 -134.31 -99.2343 298.118 116.343 -115.491 129.672 -1142.91 ENERGY: 3156700 6422.3607 12066.7831 4990.4745 242.2547 -112799.0508 881.3323 0.8259 0.0000 35221.7008 -52973.3189 308.5906 -88195.0197 -52793.9333 309.1755 -12470.5984 -258.6276 457140.5630 18.5024 16.6919 SMD 3156800 -16.2242 -4.28403 -26.2494 0 -0 20.6192 PRESSURE: 3156800 -11405.8 -251.385 -83.2413 -251.385 -11829.7 208.591 -89.036 208.28 -13386.3 GPRESSURE: 3156800 702.285 -169.941 -40.989 -85.6195 396.215 -1.20907 -70.9942 166.208 -1148.46 PRESSAVG: 3156800 768.214 -77.9381 -33.4818 -77.9381 404.995 138.643 -36.4863 140.298 -1164.66 GPRESSAVG: 3156800 764.335 -76.9426 -34.0213 -79.0409 407.1 140.098 -42.9891 139.925 -1163.46 ENERGY: 3156800 6392.5581 12243.4055 4935.2999 255.8552 -112997.2028 1067.5454 0.5340 0.0000 35218.7642 -52883.2405 308.5649 -88102.0047 -52700.4248 308.5242 -12207.2622 -16.6540 457146.2928 2.8513 2.6572 SMD 3156900 -16.031 -4.45113 -25.9448 0 0 -85.5437 PRESSURE: 3156900 -11453 -207.137 -170.63 -207.137 -12042 397.334 -180.317 403.517 -12969.7 GPRESSURE: 3156900 889.383 -12.0233 -69.5713 78.7073 297.238 310.412 11.4621 76.9088 -765.451 PRESSAVG: 3156900 789.614 -44.1197 -0.173703 -44.1197 346.138 94.1434 -7.56268 99.0874 -1235.84 GPRESSAVG: 3156900 795.609 -56.722 3.67465 -36.5162 339.395 80.6103 -6.83431 99.4944 -1231.99 ENERGY: 3156900 6346.8495 12140.7127 5001.3844 268.5550 -113201.0844 1238.4453 0.8660 0.0000 35302.2486 -52902.0229 309.2963 -88204.2715 -52712.6329 308.9255 -12154.8991 140.3899 456569.9100 -33.3641 -32.3293 SMD 3157000 -16.4995 -4.56988 -26.3168 0 -0 43.3533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3157000 -11872.1 16.8939 -38.2094 16.8939 -12008.4 252.356 -42.4424 261.853 -13506.6 GPRESSURE: 3157000 589.308 182.744 79.9306 124.379 260.237 138.949 75.0363 118.238 -1357.89 PRESSAVG: 3157000 730.254 -10.793 7.6846 -10.793 371.675 145.655 1.29485 154.798 -1091.57 GPRESSAVG: 3157000 734.487 -3.57552 8.0909 -21.9614 371.488 151.2 0.727159 145.375 -1101.16 TIMING: 3157000 CPU: 43543.5, 0.0228227/step Wall: 43543.5, 0.0228227/step, 26.0052 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3157000 6433.2162 12224.9532 4972.3934 258.7725 -113279.1457 1373.1459 0.5479 0.0000 34955.8958 -53060.2208 306.2618 -88016.1166 -52875.8429 308.7366 -12462.3788 -169.4476 456512.3167 3.4529 1.6056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3157000 WRITING COORDINATES TO DCD FILE AT STEP 3157000 WRITING COORDINATES TO RESTART FILE AT STEP 3157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3157000 FINISHED WRITING RESTART VELOCITIES SMD 3157100 -16.7542 -4.27168 -26.235 0 -0 14.5831 PRESSURE: 3157100 -11162.5 -369.71 -202.025 -369.71 -12013.2 173.78 -206.669 182.222 -13107.1 GPRESSURE: 3157100 875.372 -291.175 -87.9365 -214.075 211.588 127.976 -113.893 235.102 -874.641 PRESSAVG: 3157100 821.862 -60.0185 6.47425 -60.0185 380.425 66.204 2.66493 76.8785 -1108.72 GPRESSAVG: 3157100 815.525 -59.3117 -0.869896 -47.9349 376.869 68.921 3.09953 88.9385 -1108.03 ENERGY: 3157100 6368.3295 12101.5377 4971.4375 252.0534 -113449.1962 1311.9830 1.2154 0.0000 35309.5587 -53133.0812 309.3604 -88442.6399 -52946.8997 308.9809 -12094.2743 70.7732 456784.3367 31.1902 28.1210 SMD 3157200 -16.3616 -4.34731 -26.4829 0 -0 100.365 PRESSURE: 3157200 -11383.7 -170.892 55.7078 -170.892 -11879.1 255.8 53.9873 259.217 -13548.9 GPRESSURE: 3157200 265.787 -78.9462 27.8051 -124.147 189.883 61.8747 -36.8766 -24.6884 -1623.59 PRESSAVG: 3157200 834.423 -8.43504 43.0669 -8.43504 355.196 96.9169 40.4696 105.222 -1282.97 GPRESSAVG: 3157200 828.907 -18.925 39.401 -12.5745 355.919 95.6368 43.2643 105.703 -1281.34 ENERGY: 3157200 6435.7463 12073.9052 5051.0297 247.5684 -113361.8140 1291.9849 1.6508 0.0000 34999.8493 -53260.0792 306.6469 -88259.9285 -53071.0489 308.0229 -12270.5577 -389.3072 457348.0839 -31.1173 -32.1712 SMD 3157300 -16.3805 -4.2746 -26.4052 0 -0 73.0383 PRESSURE: 3157300 -10877.7 -90.7811 124.232 -90.7811 -11037.7 304.184 116.291 313.069 -13691.4 GPRESSURE: 3157300 801.509 -197.442 220.829 24.6487 669.59 269.412 -46.9957 347.267 -1518.03 PRESSAVG: 3157300 782.984 -23.3476 84.9656 -23.3476 485.403 106.296 79.3036 111.22 -1192.59 GPRESSAVG: 3157300 791.951 -15.4154 92.6497 -26.1517 487.657 109.667 72.5941 109.568 -1191.24 ENERGY: 3157300 6333.7803 12176.7380 4943.3522 242.2937 -113232.9248 1330.0134 2.3318 0.0000 35035.8850 -53168.5305 306.9626 -88204.4155 -52984.4158 307.9601 -11868.9528 -15.6425 456969.4006 25.2648 29.4563 SMD 3157400 -16.6537 -4.48544 -26.5224 0 -0 113.403 PRESSURE: 3157400 -11284.6 -164.325 502.831 -164.325 -12129.1 333.638 491.553 337.346 -13742.5 GPRESSURE: 3157400 441.39 -3.03924 452.481 -30.5091 -179.532 219.527 507.504 381.155 -1636.69 PRESSAVG: 3157400 908.58 -27.114 49.8608 -27.114 298.039 103.962 39.0808 107.49 -1202.56 GPRESSAVG: 3157400 904.667 -20.9393 40.9262 -22.2768 304.722 97.4839 50.5948 107.466 -1197.09 ENERGY: 3157400 6400.6867 12164.8836 5031.0221 252.4223 -113180.4597 1124.7993 2.3989 0.0000 35130.7239 -53073.5230 307.7936 -88204.2469 -52887.0764 308.2586 -12385.3895 -458.2771 456722.9013 1.3538 4.1009 SMD 3157500 -16.6756 -4.59477 -26.0199 0 0 -61.5304 PRESSURE: 3157500 -10765.8 -278.595 115.024 -278.595 -11505.9 228.502 116.75 236.355 -12981.1 GPRESSURE: 3157500 1503.54 -54.5506 -25.4623 1.29726 818.246 262.677 130.579 73.0099 -704.251 PRESSAVG: 3157500 889.768 -37.2541 -21.0228 -37.2541 373.07 95.3297 -25.4265 101.563 -1351 GPRESSAVG: 3157500 886.731 -41.7666 -8.1567 -43.0455 375.572 88.4349 -33.3797 99.761 -1342.64 ENERGY: 3157500 6403.9534 12090.1166 5047.2502 234.1286 -113596.6629 1663.1937 0.8708 0.0000 35111.8370 -53045.3125 307.6281 -88157.1496 -52865.1743 308.9620 -11750.9192 539.1780 454951.8413 -29.3856 -26.7773 SMD 3157600 -16.7332 -5.06172 -26.1628 0 0 -12.2187 PRESSURE: 3157600 -11107.5 -29.3635 9.5606 -29.3635 -12066.9 -113.596 9.05889 -110.239 -13435.2 GPRESSURE: 3157600 1073.16 -308.173 -43.7213 -65.7444 237.922 -54.385 -132.946 -43.4554 -1201.91 PRESSAVG: 3157600 903.075 -1.99026 -90.9159 -1.99026 329.158 -69.4792 -89.1108 -64.7012 -1215.72 GPRESSAVG: 3157600 917.103 -1.69383 -97.38 -11.0421 318.326 -63.1501 -94.0478 -65.371 -1227.36 ENERGY: 3157600 6316.9297 12156.6828 4995.5515 243.4229 -113508.2404 1349.4913 0.6863 0.0000 35340.9589 -53104.5170 309.6355 -88445.4760 -52922.3032 309.1062 -12203.1998 36.3913 456059.5212 5.5030 2.6905 SMD 3157700 -17.1634 -4.67694 -25.7904 0 0 -141.949 PRESSURE: 3157700 -11777.6 393.291 -151.087 393.291 -12289.1 -246.475 -147.795 -249.076 -14230.4 GPRESSURE: 3157700 543.48 128.04 -53.4049 235.381 55.2206 -297.971 198.52 -300.693 -1655.58 PRESSAVG: 3157700 948.154 27.0731 15.9428 27.0731 398.204 -61.8319 17.3449 -62.9743 -1279.06 GPRESSAVG: 3157700 942.083 25.0487 22.2214 32.9 399.425 -56.6294 22.1696 -58.9574 -1274.92 ENERGY: 3157700 6381.8289 12204.0931 5060.2437 240.8557 -113125.3376 1037.5908 0.6905 0.0000 35224.4887 -52975.5463 308.6151 -88200.0350 -52789.8398 309.3736 -12765.7071 -352.2930 455650.5740 22.4325 22.1959 SMD 3157800 -17.1353 -4.51334 -26.1312 0 0 -23.8891 PRESSURE: 3157800 -11217.2 212.839 -58.715 212.839 -12178 -40.232 -48.4713 -58.9839 -13885.4 GPRESSURE: 3157800 940.265 3.4822 -120.354 -26.5103 435.878 102.843 76.1347 -53.9051 -1418.83 PRESSAVG: 3157800 909.12 19.367 48.5252 19.367 335.779 6.25109 52.0805 0.588209 -1204.16 GPRESSAVG: 3157800 895.933 24.528 44.3937 22.7329 345.434 -5.2647 53.0603 3.18146 -1209.86 ENERGY: 3157800 6409.4201 12224.6235 4949.5449 247.4300 -113316.4784 1282.2800 1.0698 0.0000 35149.5043 -53052.6059 307.9581 -88202.1101 -52869.5301 309.4470 -12426.8730 -14.2283 453866.8431 13.5800 10.5037 SMD 3157900 -16.7815 -4.55988 -25.9286 0 0 -94.6358 PRESSURE: 3157900 -10938.3 257.098 274.66 257.098 -11312.5 29.2466 270.771 30.3963 -13005.9 GPRESSURE: 3157900 943.177 114.634 261.672 162.7 997.53 128.015 208.81 182.308 -1031.55 PRESSAVG: 3157900 853.102 -44.3442 -39.3532 -44.3442 387.857 20.8851 -42.8525 19.4301 -1254.62 GPRESSAVG: 3157900 849.836 -45.5165 -42.5148 -38.1199 379.726 31.6122 -42.2099 4.75748 -1254.43 ENERGY: 3157900 6294.0417 12106.9234 5004.1037 260.1693 -113479.5373 1328.9649 1.6422 0.0000 35350.5517 -53133.1403 309.7195 -88483.6920 -52953.2080 309.4681 -11752.2399 303.0514 453790.1604 -4.5524 -8.2899 SMD 3158000 -16.5885 -4.65524 -25.6206 0 0 -201.992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3158000 -10659.2 -272.388 -41.8474 -272.388 -11918.2 -168.145 -37.6004 -176.38 -13255.6 GPRESSURE: 3158000 831.623 -257.788 -39.6548 -81.8025 328.971 -73.867 329.969 -78.2531 -1038.69 PRESSAVG: 3158000 804.145 64.291 134.75 64.291 424.175 36.8556 134.438 31.7434 -1287.17 GPRESSAVG: 3158000 817.988 63.3221 127.307 68.2452 422.018 38.6321 135.216 35.2585 -1291.05 TIMING: 3158000 CPU: 43566.4, 0.0229071/step Wall: 43566.4, 0.0229071/step, 26.095 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3158000 6369.6381 11986.2561 4988.9025 236.6124 -113000.3716 974.7366 1.6574 0.0000 35243.4804 -53199.0882 308.7815 -88442.5686 -53015.9347 308.6003 -11944.3456 40.6333 454596.9147 -19.6153 -17.0144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3158000 WRITING COORDINATES TO DCD FILE AT STEP 3158000 WRITING COORDINATES TO RESTART FILE AT STEP 3158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3158000 FINISHED WRITING RESTART VELOCITIES SMD 3158100 -16.6596 -4.44085 -25.4826 0 0 -250.261 PRESSURE: 3158100 -11358.4 -317.603 -160.952 -317.603 -12385.2 394.852 -154.095 397.637 -13901.9 GPRESSURE: 3158100 523.825 -73.5199 52.9379 -179.435 -8.04098 193.337 -8.43703 131.467 -1589.59 PRESSAVG: 3158100 927.203 29.0687 149.005 29.0687 299.786 14.8383 151.308 8.80718 -1095.36 GPRESSAVG: 3158100 920.113 25.3801 162.164 27.8251 312.078 7.56478 155.183 9.0836 -1086.28 ENERGY: 3158100 6384.2243 12240.2114 5074.0315 245.8660 -113506.4213 1130.4458 1.3028 0.0000 35306.8016 -53123.5378 309.3362 -88430.3394 -52931.3730 309.8190 -12548.4929 -357.9362 453897.2100 43.8769 48.6368 SMD 3158200 -16.1774 -4.36381 -25.7501 0 0 -157.681 PRESSURE: 3158200 -11463.6 -239.786 -110.463 -239.786 -11934.3 -221.68 -105.723 -214.839 -14006.2 GPRESSURE: 3158200 732.905 33.1784 -30.9231 -220.062 342.235 -199.92 37.3731 -199.907 -1768.85 PRESSAVG: 3158200 917.374 1.59874 79.988 1.59874 358.958 -21.346 86.396 -13.8068 -1249.35 GPRESSAVG: 3158200 925.292 2.23659 75.1776 -2.53497 343.113 -12.5129 78.0405 -17.5357 -1247.63 ENERGY: 3158200 6376.7001 12062.0032 5051.0240 259.5954 -112937.2147 924.7446 0.5585 0.0000 35185.5335 -53077.0553 308.2738 -88262.5889 -52891.5004 309.1047 -12468.0073 -231.2357 455253.6122 8.9939 6.9235 SMD 3158300 -16.3987 -4.27533 -25.6897 0 0 -178.999 PRESSURE: 3158300 -11684.1 -148.234 -124.927 -148.234 -12039.2 82.828 -124.205 80.6493 -13256.1 GPRESSURE: 3158300 529.233 -114.169 -215.723 124.458 282.035 85.3986 -11.505 17.0469 -1260.59 PRESSAVG: 3158300 753.272 28.1343 -18.4882 28.1343 427.661 84.6108 -16.7452 87.9752 -1298.2 GPRESSAVG: 3158300 753.501 23.6814 -20.9162 20.4456 434.772 79.771 -20.4867 104.524 -1302.28 ENERGY: 3158300 6366.5025 12327.8950 4948.5770 248.6627 -113508.6651 1160.3394 1.1363 0.0000 35352.9348 -53102.6174 309.7404 -88455.5522 -52917.5555 309.2526 -12326.5050 -149.7730 454455.6881 -39.0881 -38.0025 SMD 3158400 -16.7102 -4.15454 -25.6949 0 0 -177.539 PRESSURE: 3158400 -12062.1 -149.206 -73.8966 -149.206 -11795.7 420.189 -73.0581 415.132 -13671.2 GPRESSURE: 3158400 277.065 14.9062 -177.86 -54.6889 372.791 259.446 -39.7748 128.237 -1427.49 PRESSAVG: 3158400 780.247 43.6245 -13.5358 43.6245 384.874 54.3461 -0.910805 36.4169 -1143.21 GPRESSAVG: 3158400 777.706 42.5795 -13.0021 47.6864 386.935 52.1841 0.0980041 33.2476 -1143.46 ENERGY: 3158400 6399.2090 12214.8277 5021.2729 243.1692 -113193.7321 1021.8751 2.3506 0.0000 35115.4391 -53175.5887 307.6596 -88291.0278 -52992.1283 308.9210 -12509.6752 -259.2131 455224.8186 7.3051 7.0605 SMD 3158500 -16.1013 -4.26312 -25.8598 0 0 -120.608 PRESSURE: 3158500 -12293.5 136.182 -123.337 136.182 -12439.2 -116.936 -125.651 -129.906 -13562.8 GPRESSURE: 3158500 268.849 43.5526 -153.485 -24.7883 20.2144 -118.091 -271.819 -141.991 -1293.95 PRESSAVG: 3158500 795.973 40.7536 -140.977 40.7536 435.776 104.323 -142.183 93.672 -1189.76 GPRESSAVG: 3158500 801.197 42.9008 -139.778 40.4297 431.947 115.91 -130.82 87.8045 -1187.76 ENERGY: 3158500 6402.6474 12192.6430 5035.6338 259.9958 -113495.5029 1299.9965 0.9990 0.0000 35124.8434 -53178.7441 307.7420 -88303.5875 -52990.6534 309.6552 -12765.1613 -334.9617 455215.2177 13.9951 15.1281 SMD 3158600 -16.2149 -4.22331 -25.8256 0 0 -132.837 PRESSURE: 3158600 -11466.4 141.014 309.04 141.014 -11439.7 31.3033 299.789 11.0533 -13065.2 GPRESSURE: 3158600 1045.89 -14.2172 205.231 108.432 764.587 132.358 188.697 -29.0705 -735.135 PRESSAVG: 3158600 619.981 116.587 48.2134 116.587 366.925 56.3632 43.3455 39.7912 -1070.47 GPRESSAVG: 3158600 620.345 118.486 56.3302 111.128 365.873 57.2204 23.6122 46.7727 -1075.86 ENERGY: 3158600 6353.8184 12021.2792 4968.6749 236.3204 -113400.3620 1317.0207 1.7280 0.0000 35305.4241 -53196.0964 309.3242 -88501.5205 -53011.4419 309.3836 -11990.4417 358.4471 454970.4878 -27.8531 -29.8794 SMD 3158700 -16.1521 -4.34913 -25.9289 0 0 -97.2961 PRESSURE: 3158700 -11343.2 407.615 -147.527 407.615 -11856.8 308.817 -148.902 291.389 -13281.9 GPRESSURE: 3158700 907.311 100.623 -148.623 286.126 249.452 89.1364 -170.077 52.7317 -1217.54 PRESSAVG: 3158700 786.572 167.83 -9.22341 167.83 335.088 127.324 -15.647 112.954 -1067.99 GPRESSAVG: 3158700 783.48 160.842 -19.776 162.974 338.623 116.305 2.37072 111.648 -1073.13 ENERGY: 3158700 6384.6617 12147.2122 5021.1250 266.4787 -113246.9005 1227.3869 0.8339 0.0000 35014.7382 -53184.4638 306.7774 -88199.2020 -52999.0598 308.1598 -12160.6318 -20.2594 455279.6854 17.8912 16.3237 SMD 3158800 -15.8873 -4.83885 -25.8608 0 0 -121.3 PRESSURE: 3158800 -11685.1 228.911 73.6767 228.911 -12407.6 103.21 72.7072 73.6807 -13115.6 GPRESSURE: 3158800 631.205 130.295 -136.301 349.155 -157.01 -122.172 27.4878 -97.2188 -986.891 PRESSAVG: 3158800 898.188 149.245 0.617501 149.245 212.295 67.6206 1.02187 43.7891 -1110.01 GPRESSAVG: 3158800 886.343 155.831 0.0594779 159.256 220.937 76.9458 -4.69441 40.903 -1103.15 ENERGY: 3158800 6316.8852 12149.8911 5032.5733 241.4353 -113379.3557 1114.4940 1.7839 0.0000 35413.2451 -53109.0478 310.2688 -88522.2929 -52916.9552 309.0755 -12402.7735 -170.8987 454144.2540 0.1591 1.3781 SMD 3158900 -15.9102 -5.01044 -25.6546 0 0 -193.299 PRESSURE: 3158900 -10825.3 -311.18 -86.2656 -311.18 -11335.7 61.8525 -83.4176 37.4305 -13055.7 GPRESSURE: 3158900 1170.28 -172.639 -165.488 -97.0323 751.481 -112.292 -200.969 -96.1142 -865.952 PRESSAVG: 3158900 768.877 173.184 -39.7367 173.184 283.267 15.0529 -38.8096 -12.5751 -1059.32 GPRESSAVG: 3158900 779.401 176.627 -38.2846 168.875 274.889 12.8856 -32.5498 -10.4421 -1062.42 ENERGY: 3158900 6384.0936 12200.5279 4991.7578 256.7894 -113285.2927 1155.1346 1.7052 0.0000 35231.8248 -53063.4594 308.6793 -88295.2842 -52875.5385 309.0868 -11738.8973 351.9377 455014.6301 -2.3929 -2.7096 SMD 3159000 -16.0446 -4.93384 -26.0695 0 0 -49.5013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3159000 -11236.1 -187.533 95.3773 -187.533 -11966.9 328.381 93.2433 311.524 -13283.7 GPRESSURE: 3159000 782.325 -89.4912 -60.5302 -106.384 359.459 113 69.3151 26.6812 -1326.29 PRESSAVG: 3159000 919.881 56.0953 64.2871 56.0953 321.533 -45.8135 66.766 -64.8543 -1261.25 GPRESSAVG: 3159000 916.67 53.5735 60.3862 59.261 329.739 -49.5439 59.5107 -63.6986 -1254.78 TIMING: 3159000 CPU: 43589.3, 0.0228648/step Wall: 43589.3, 0.0228648/step, 26.0405 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3159000 6435.1674 11975.9489 5019.3222 252.9392 -113368.3542 1359.4168 1.8930 0.0000 35265.1239 -53058.5428 308.9711 -88323.6666 -52874.4301 309.4386 -12162.2178 -61.5025 454737.3529 -6.6109 -2.7893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3159000 WRITING COORDINATES TO DCD FILE AT STEP 3159000 WRITING COORDINATES TO RESTART FILE AT STEP 3159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3159000 FINISHED WRITING RESTART VELOCITIES SMD 3159100 -16.5161 -4.56354 -26.3531 0 -0 48.6586 PRESSURE: 3159100 -11379.9 7.10512 426.281 7.10512 -11773.3 40.4095 423.338 20.3132 -13166.3 GPRESSURE: 3159100 971.909 -91.0548 90.5722 -351.339 595.477 -191.276 219 59.2838 -1090.89 PRESSAVG: 3159100 931.636 54.4813 29.495 54.4813 254.857 45.2829 26.5397 25.7724 -1168.87 GPRESSAVG: 3159100 926.566 55.2477 23.669 52.2841 258.749 43.1835 20.0524 28.4968 -1168.76 ENERGY: 3159100 6328.3862 12171.2200 5026.6040 254.8259 -113456.4533 1352.7425 2.7651 0.0000 35386.2993 -52933.6104 310.0327 -88319.9097 -52753.7454 309.6550 -12106.4888 158.8322 454218.5367 5.8760 5.5192 SMD 3159200 -16.7495 -4.73724 -26.2801 0 -0 22.9455 PRESSURE: 3159200 -11248.4 51.1779 91.5435 51.1779 -12102.5 160.893 89.9566 147.358 -13451.9 GPRESSURE: 3159200 1038.69 -111.808 57.9914 101.337 87.5065 -105.516 64.9274 233.175 -1328.13 PRESSAVG: 3159200 872.242 2.24351 -26.4911 2.24351 305.696 49.1211 -26.5007 34.772 -1070.1 GPRESSAVG: 3159200 886.566 -7.96071 -16.452 -0.622586 299.306 47.0855 -19.3241 24.7458 -1075.48 ENERGY: 3159200 6340.9513 12125.0507 5029.3442 246.9161 -112890.5371 971.8602 2.2613 0.0000 35237.6734 -52936.4800 308.7306 -88174.1534 -52745.8482 309.1283 -12267.6117 -67.3101 454299.9579 35.9458 36.7991 LDB: ============= START OF LOAD BALANCING ============== 43601.5 LDB: ============== END OF LOAD BALANCING =============== 43601.5 SMD 3159300 -16.9311 -4.36163 -26.0728 0 0 -49.392 PRESSURE: 3159300 -11373.5 -110.162 99.0178 -110.162 -12448.8 235.04 95.7241 238.354 -13792.4 GPRESSURE: 3159300 871.282 -53.0859 -19.7512 -164.925 25.4679 177.007 182.02 110.834 -1423.75 PRESSAVG: 3159300 937.179 -80.4333 93.968 -80.4333 205.937 83.2446 92.424 79.5332 -1203.97 GPRESSAVG: 3159300 932.841 -77.7073 92.9275 -70.8054 210.276 95.3943 93.4191 85.8835 -1208.58 ENERGY: 3159300 6589.9011 12193.3060 5008.6968 231.9113 -113013.5005 980.5742 0.7507 0.0000 35145.7723 -52862.5882 307.9254 -88008.3605 -52683.3944 309.4505 -12538.2457 -175.6670 454569.9005 -20.2856 -21.8212 LDB: ============= START OF LOAD BALANCING ============== 43603.8 LDB: TIME 43603.8 LOAD: AVG 1.51173 MAX 1.54975 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22893 LDB: TIME 43603.8 LOAD: AVG 1.51173 MAX 1.54975 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22893 LDB: ============== END OF LOAD BALANCING =============== 43603.8 SMD 3159400 -17.0738 -4.52999 -26.2438 0 -0 9.66739 PRESSURE: 3159400 -11403.2 -261.003 -89.5109 -261.003 -12287.5 185.005 -97.479 178.254 -13879.4 GPRESSURE: 3159400 796.861 -99.5857 -153.526 -52.1608 245.664 24.444 -85.826 -21.8963 -1428.19 PRESSAVG: 3159400 913.24 -17.8884 9.55249 -17.8884 141.992 134.196 6.68394 133.352 -1151.85 GPRESSAVG: 3159400 907.149 -6.07322 15.2909 -25.6931 135.394 115.623 4.12136 129.024 -1144.51 ENERGY: 3159400 6477.8055 12281.6402 4995.4205 246.6631 -113411.6408 1362.4420 1.5271 0.0000 35157.8531 -52888.2893 308.0312 -88046.1424 -52707.6788 309.8669 -12523.3813 -128.5537 453765.5562 -32.2078 -33.9877 SMD 3159500 -16.4405 -3.88419 -26.5053 0 -0 100.17 PRESSURE: 3159500 -10952.4 -67.5494 33.8607 -67.5494 -11539 629.728 18.3227 626.509 -13344.4 GPRESSURE: 3159500 919.492 -34.7341 101.952 32.9809 609.764 326.797 -124.115 410.182 -1129.98 PRESSAVG: 3159500 880.45 -81.1132 81.1815 -81.1132 363.906 155.123 77.3745 148.995 -1205.7 GPRESSAVG: 3159500 879.222 -89.4781 80.4067 -72.4134 360.083 160.874 75.3794 137.426 -1208.35 ENERGY: 3159500 6342.5492 12142.9317 5026.6654 253.5240 -113354.0873 1374.2477 2.2664 0.0000 35237.4954 -52974.4075 308.7290 -88211.9029 -52787.6408 308.7703 -11945.2618 133.0924 455122.7468 12.8856 10.3196 SMD 3159600 -16.1944 -3.85357 -26.2854 0 -0 23.4137 PRESSURE: 3159600 -10947.4 -15.2793 -67.4168 -15.2793 -12519 187.374 -73.5336 180.699 -14228.5 GPRESSURE: 3159600 897.757 -81.9501 -77.3049 -96.5626 -307.91 171.054 -63.4606 94.934 -1964.43 PRESSAVG: 3159600 925.708 -31.3488 61.4193 -31.3488 354.892 68.7688 51.0702 65.9592 -1258.16 GPRESSAVG: 3159600 931.528 -36.3854 51.4128 -38.6409 355.304 74.3262 52.5396 86.0744 -1252.93 ENERGY: 3159600 6413.2985 12120.4661 5041.1306 247.1325 -113282.9527 1241.7990 0.7583 0.0000 35297.3429 -52921.0247 309.2534 -88218.3676 -52728.1966 309.5941 -12564.9723 -458.1953 454738.5744 7.4785 11.3009 SMD 3159700 -16.5219 -4.49578 -26.2404 0 -0 7.41814 PRESSURE: 3159700 -10569.2 150.325 59.2406 150.325 -11266.5 -204.754 57.2932 -203.495 -13176.2 GPRESSURE: 3159700 1348.23 116.294 230.391 193.196 652.382 25.4059 41.0047 -57.6864 -885.32 PRESSAVG: 3159700 853.7 -8.27253 57.1565 -8.27253 261.107 96.749 50.6743 93.5659 -1125.7 GPRESSAVG: 3159700 854.103 -0.435424 55.9575 -9.0534 263.351 93.9526 46.8015 87.1531 -1126.12 ENERGY: 3159700 6452.9654 12130.2881 5026.4999 246.4987 -113385.2815 1416.0956 0.3196 0.0000 35153.5921 -52959.0222 307.9939 -88112.6143 -52773.4943 309.7027 -11670.6334 371.7640 454392.4920 -3.6306 -2.8882 SMD 3159800 -16.8329 -4.59836 -25.9351 0 0 -98.9633 PRESSURE: 3159800 -11599.9 7.64859 -94.841 7.64859 -11992.7 -48.2702 -97.9118 -49.0781 -13854.4 GPRESSURE: 3159800 494.371 47.8229 -155.09 80.6101 -97.4179 -147.914 -90.4477 -133.653 -1702.61 PRESSAVG: 3159800 918.777 39.0665 66.5323 39.0665 332.913 -7.45561 65.9213 -5.95925 -1284.84 GPRESSAVG: 3159800 916.366 32.735 75.7504 31.4066 331.849 -3.12412 75.919 -5.65261 -1279.57 ENERGY: 3159800 6477.5403 12171.9452 4944.5868 271.5538 -113116.1698 1009.1707 0.3820 0.0000 35273.6131 -52967.3779 309.0455 -88240.9910 -52780.1283 309.7027 -12482.3376 -435.2201 456434.2384 -11.0500 -10.4523 SMD 3159900 -16.3759 -4.61556 -25.8344 0 0 -134.299 PRESSURE: 3159900 -11187.9 -200.775 -276.488 -200.775 -11897.7 -85.8071 -278.516 -72.0496 -13010.1 GPRESSURE: 3159900 900.263 -203.725 -168.19 108.299 329.703 -62.2448 -62.7259 -78.0542 -988.006 PRESSAVG: 3159900 908.436 -98.1613 9.38493 -98.1613 312.436 56.5552 6.81001 67.1192 -1110.8 GPRESSAVG: 3159900 913.574 -92.9086 15.2391 -75.2897 312.386 50.3241 0.0326809 70.5935 -1117.76 ENERGY: 3159900 6381.4896 12055.4524 4996.4989 235.0047 -113140.1271 1189.4567 0.5660 0.0000 35349.2266 -52932.4323 309.7079 -88281.6589 -52749.9849 309.9971 -12031.8982 80.6536 455944.7264 36.6896 36.0677 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3160000 -15.9304 -4.61646 -25.727 0 0 -171.961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3160000 -10867.4 256.796 -384.076 256.796 -12067.5 276.028 -388.178 278.264 -13427.1 GPRESSURE: 3160000 1341.34 243.764 -102.433 166.804 240.066 -20.442 -39.9385 192.486 -907.082 PRESSAVG: 3160000 849.841 127.93 -60.3616 127.93 363.598 64.6141 -64.1027 70.9732 -1242.87 GPRESSAVG: 3160000 844.341 126.627 -67.7122 113.402 373.11 69.8397 -66.4812 66.0511 -1248.23 TIMING: 3160000 CPU: 43612.3, 0.0230117/step Wall: 43612.3, 0.0230117/step, 26.2013 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160000 6377.0433 12183.6776 5053.9686 251.9613 -113650.7551 1497.9440 0.8757 0.0000 35289.9256 -52995.3589 309.1884 -88285.2845 -52811.8508 309.5547 -12120.6797 224.7758 454789.5009 -9.8107 -10.2589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3160000 WRITING COORDINATES TO DCD FILE AT STEP 3160000 WRITING COORDINATES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART VELOCITIES SMD 3160100 -16.3774 -4.69162 -25.2663 0 0 -332.364 PRESSURE: 3160100 -10787 -337.485 -348.819 -337.485 -12214 367.078 -349.244 362.088 -13920.8 GPRESSURE: 3160100 1073.31 -144.111 -207.092 -149.321 171.522 142.199 -192.947 168.883 -1271.49 PRESSAVG: 3160100 954.668 2.47367 -66.0482 2.47367 312.476 128.383 -68.6268 125.59 -1330.16 GPRESSAVG: 3160100 958.303 -1.48872 -57.0466 1.96136 309.119 124.813 -68.3745 134.956 -1320.31 ENERGY: 3160100 6378.2572 12283.1159 5043.1036 245.2930 -113540.3618 1212.0823 1.8920 0.0000 35425.9301 -52950.6876 310.3800 -88376.6177 -52765.3175 309.6693 -12307.2805 -8.8860 454561.3697 -21.0040 -17.6293 SMD 3160200 -16.6622 -5.02876 -25.5327 0 0 -240.163 PRESSURE: 3160200 -11136.8 -198.84 52.9404 -198.84 -12977.9 221.939 45.4947 218.78 -13419.6 GPRESSURE: 3160200 731.516 -13.8847 -5.24478 23.6916 -511.346 377.593 9.55757 122.909 -1343.56 PRESSAVG: 3160200 959.68 -28.0006 -86.1355 -28.0006 311.414 46.1209 -91.0533 42.0241 -1163.13 GPRESSAVG: 3160200 958.692 -29.5503 -96.3342 -21.0073 316.203 44.8897 -86.538 33.0959 -1177.02 ENERGY: 3160200 6376.8520 12184.5435 5050.6043 266.6081 -113271.3069 1284.3224 1.9498 0.0000 35188.7050 -52917.7219 308.3015 -88106.4268 -52735.2755 309.5539 -12511.4452 -374.4615 455058.0212 35.9875 32.6239 SMD 3160300 -16.5252 -4.33214 -25.7005 0 0 -182.225 PRESSURE: 3160300 -11443.6 -687.818 -29.0806 -687.818 -12255.7 215.408 -31.4766 216.07 -13502.1 GPRESSURE: 3160300 696.049 -287.981 -100.285 -323.182 130.922 289.348 -182.375 118.391 -1521.52 PRESSAVG: 3160300 909.23 -52.5475 -77.7035 -52.5475 390.689 81.0503 -82.6554 79.7717 -1275.83 GPRESSAVG: 3160300 917.248 -48.7258 -76.5497 -56.3289 379.979 92.0537 -85.7136 73.121 -1268.67 ENERGY: 3160300 6372.8708 12255.4617 5041.8315 261.6675 -113143.1909 935.6875 0.8256 0.0000 35454.3725 -52820.4738 310.6292 -88274.8463 -52636.9430 309.7503 -12400.4664 -231.5169 454936.2693 8.0283 9.5192 SMD 3160400 -16.7038 -4.64876 -26.2177 0 0 -2.874 PRESSURE: 3160400 -10903 23.4049 24.8495 23.4049 -11480.7 234.436 16.5308 243.132 -12778.9 GPRESSURE: 3160400 952.417 188.613 118.258 211.075 638.945 280.273 50.7469 157.269 -611.063 PRESSAVG: 3160400 770.254 12.0509 -0.269243 12.0509 324.754 165.327 -6.34475 172.485 -1093.85 GPRESSAVG: 3160400 764.239 8.08166 -0.761275 7.02571 325.853 169.339 5.39882 164.313 -1097.92 ENERGY: 3160400 6377.7918 12260.2339 4999.3350 266.9800 -113023.5021 1085.4721 0.9961 0.0000 35204.4251 -52828.2683 308.4393 -88032.6934 -52639.7731 309.4273 -11720.8730 326.7663 455050.3480 0.3864 -2.6091 SMD 3160500 -17.1018 -4.64081 -26.3702 0 -0 49.7638 PRESSURE: 3160500 -10955.6 80.5935 -82.7848 80.5935 -11470.4 4.98173 -95.7609 22.284 -13473 GPRESSURE: 3160500 1148.7 97.1038 -70.752 148.229 648.884 -4.71359 56.5117 55.4502 -1360.97 PRESSAVG: 3160500 778.181 10.6873 -63.9261 10.6873 337.201 47.908 -75.5729 60.1217 -1232.85 GPRESSAVG: 3160500 774.255 11.1551 -73.6612 6.98709 333.769 49.3806 -81.4333 79.2694 -1224.25 ENERGY: 3160500 6322.3838 12190.3147 5051.1499 262.7300 -113198.0689 1176.7954 2.2104 0.0000 35205.6046 -52986.8801 308.4496 -88192.4847 -52797.3757 309.1730 -11966.3322 145.5371 454592.4053 -39.1544 -38.7418 SMD 3160600 -16.6552 -4.46402 -26.2323 0 -0 1.48737 PRESSURE: 3160600 -11555.6 -124.145 78.1172 -124.145 -12120.7 -88.0394 71.3168 -79.303 -13753 GPRESSURE: 3160600 474.393 198.495 -24.5743 54.678 -46.092 -193.098 73.8472 -178.567 -1627.93 PRESSAVG: 3160600 871.359 -10.1224 -118.935 -10.1224 349.192 33.7409 -130.522 45.6159 -1231.49 GPRESSAVG: 3160600 879.964 -0.954132 -105.423 0.266315 354.494 28.4464 -137.991 38.0786 -1231.54 ENERGY: 3160600 6423.3099 12314.2944 5018.4977 264.9941 -113106.4765 1032.8795 1.0673 0.0000 35085.6446 -52965.7890 307.3986 -88051.4336 -52782.9561 308.6506 -12476.4227 -399.8772 456227.6742 -3.6449 0.9711 SMD 3160700 -16.633 -4.055 -25.7202 0 0 -176.742 PRESSURE: 3160700 -11730 56.3526 -345.966 56.3526 -11729.3 -195.307 -351.15 -194.519 -13154.3 GPRESSURE: 3160700 787.487 139.906 -124.719 78.1826 377.831 -67.1289 -171.394 -37.6339 -973.523 PRESSAVG: 3160700 836.082 24.9131 -73.1746 24.9131 350.725 4.1494 -81.2922 10.1061 -1205.14 GPRESSAVG: 3160700 840.995 10.818 -84.7682 17.1417 352.29 -4.14014 -65.1217 22.2515 -1203.25 ENERGY: 3160700 6310.5551 12323.7623 5001.8281 264.0629 -113529.8714 1277.6677 3.4340 0.0000 35333.4354 -53015.1259 309.5696 -88348.5613 -52826.2416 309.4592 -12204.5403 63.9317 455137.2320 -6.1102 -3.3208 SMD 3160800 -16.4319 -4.40919 -26.1583 0 0 -24.9204 PRESSURE: 3160800 -11415.7 -206.179 -289.524 -206.179 -11800.3 -23.5206 -299.033 -15.8056 -13145.1 GPRESSURE: 3160800 1156.78 -213.59 -143.031 -50.2779 750.397 4.5972 -86.4032 6.08653 -1056.29 PRESSAVG: 3160800 708.463 -28.4302 -25.1745 -28.4302 403.438 114.836 -29.5126 117.766 -1128.64 GPRESSAVG: 3160800 702.842 -11.9666 -18.1635 -31.675 402.262 112.633 -46.8674 111.232 -1137.23 ENERGY: 3160800 6431.3060 12424.5994 4993.0643 267.9789 -113434.9035 1137.6795 3.3883 0.0000 35156.5935 -53020.2936 308.0202 -88176.8871 -52836.1880 309.5773 -12120.3858 283.6290 455193.1643 -5.5802 -10.7076 SMD 3160900 -16.7211 -3.96972 -25.9936 0 0 -82.4779 PRESSURE: 3160900 -12284.6 -81.7408 -36.741 -81.7408 -12036.1 105.748 0.922602 80.9917 -13475.7 GPRESSURE: 3160900 530.504 -104.268 -252.474 -280.879 381.244 -50.7388 14.5254 129.274 -1324.86 PRESSAVG: 3160900 724.636 -109.801 75.6299 -109.801 349.034 147.842 79.8653 147.388 -1148 GPRESSAVG: 3160900 724.344 -114.812 76.5824 -102.95 343.283 150.529 87.9794 145.183 -1139.2 ENERGY: 3160900 6353.8548 12244.5526 5016.9013 260.1583 -113254.4720 1098.1082 3.2061 0.0000 35182.7617 -53094.9290 308.2495 -88277.6907 -52909.6696 308.6841 -12598.7979 -137.7055 455994.4133 -24.7764 -23.8573 SMD 3161000 -16.755 -4.46871 -26.2251 0 0 -2.39745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3161000 -11563.6 27.3676 206.339 27.3676 -11505.3 -95.598 207.058 -91.4964 -13526.1 GPRESSURE: 3161000 798.703 -159.32 55.6438 -52.6578 495.033 -86.2788 -57.1355 -126.841 -1419.06 PRESSAVG: 3161000 749.981 9.79861 4.21003 9.79861 459.461 -33.0453 6.53114 -29.3837 -1101.59 GPRESSAVG: 3161000 738.984 3.50965 6.36217 16.6816 452.607 -34.0939 3.55612 -32.5729 -1110.03 TIMING: 3161000 CPU: 43635.2, 0.0229671/step Wall: 43635.2, 0.0229671/step, 26.1442 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3161000 6356.7627 12182.8179 5030.5157 220.9777 -113172.3938 1129.1553 2.6187 0.0000 35179.2969 -53070.2490 308.2191 -88249.5459 -52887.8923 309.0416 -12198.3210 -41.7739 456285.6873 35.9492 27.1861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3161000 WRITING COORDINATES TO DCD FILE AT STEP 3161000 WRITING COORDINATES TO RESTART FILE AT STEP 3161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3161000 FINISHED WRITING RESTART VELOCITIES SMD 3161100 -15.8615 -4.28052 -25.8694 0 0 -126.305 PRESSURE: 3161100 -12000.5 -94.3087 -166.958 -94.3087 -11956.7 -37.8398 -171.656 -38.9375 -13993.7 GPRESSURE: 3161100 387.458 -116.253 -86.7321 -110.813 -19.5424 -190.975 -125.422 84.7798 -1915.5 PRESSAVG: 3161100 751.025 -16.8366 75.6184 -16.8366 450.235 77.5493 71.7234 76.3682 -1275.56 GPRESSAVG: 3161100 754.622 -7.66847 70.5609 -17.7858 452.97 88.6078 67.8631 89.9015 -1275.92 ENERGY: 3161100 6382.2612 12224.6639 5013.5030 247.9533 -113170.2942 1025.7864 1.2439 0.0000 35270.1021 -53004.7805 309.0147 -88274.8826 -52813.0169 309.1588 -12650.3143 -515.8611 455745.9464 -24.7655 -22.7767 SMD 3161200 -15.6036 -4.38477 -26.1576 0 0 -26.5558 PRESSURE: 3161200 -11062.9 94.9722 -236.369 94.9722 -10957.9 -43.6754 -243.626 -41.7327 -13451.5 GPRESSURE: 3161200 1037.98 207.97 -140.407 153.284 931.346 -172.174 -156.792 -68.7769 -1178.06 PRESSAVG: 3161200 771.907 -38.8575 101.707 -38.8575 345.578 17.6258 97.5258 19.7518 -1121.91 GPRESSAVG: 3161200 772.022 -43.7414 101.57 -42.796 355.655 8.64822 114.729 20.6665 -1118.55 ENERGY: 3161200 6417.9395 12088.1453 5057.2564 237.1874 -113070.9128 1086.1941 0.9895 0.0000 35216.6789 -52966.5218 308.5466 -88183.2007 -52779.2424 308.8679 -11824.1077 263.7557 455387.2902 -1.4766 3.0412 SMD 3161300 -15.681 -4.59753 -25.82 0 0 -144.18 PRESSURE: 3161300 -11687.5 -180.899 -52.5135 -180.899 -11637.1 126.65 -61.9269 130.013 -13202.8 GPRESSURE: 3161300 497.954 152.006 90.0554 -10.6991 274.242 123.729 -151.879 125.017 -982.816 PRESSAVG: 3161300 641.697 52.4596 26.8342 52.4596 429.855 -28.2061 18.4669 -23.0957 -1034.53 GPRESSAVG: 3161300 640.519 46.923 33.4828 53.6557 427.182 -27.1131 2.74439 -28.9913 -1037.47 ENERGY: 3161300 6356.8329 12122.5384 4965.5581 258.2312 -113580.4927 1275.1310 1.6102 0.0000 35709.0212 -52891.5697 312.8602 -88600.5910 -52709.7801 309.7094 -12175.7701 -70.2066 455436.6004 12.3404 10.0777 SMD 3161400 -15.4611 -4.65766 -25.7893 0 0 -155.167 PRESSURE: 3161400 -11542.3 33.0789 31.2186 33.0789 -11809.8 9.38352 14.874 10.2799 -12984.6 GPRESSURE: 3161400 832.826 98.1421 -99.4262 102.359 409.043 337.086 62.1228 164.259 -693.172 PRESSAVG: 3161400 717.286 -55.2491 -63.2511 -55.2491 280.082 57.8689 -76.3368 57.8213 -1043.05 GPRESSAVG: 3161400 725.23 -53.0978 -59.6456 -51.3756 278.672 72.9726 -68.9493 43.2692 -1040.17 ENERGY: 3161400 6434.5310 12314.1069 5033.1650 268.1863 -113553.8369 1255.2240 2.4068 0.0000 35337.1514 -52909.0655 309.6021 -88246.2169 -52720.8160 310.6473 -12112.2247 182.8993 454793.5369 -15.2283 -12.0890 SMD 3161500 -15.7491 -4.30442 -25.6085 0 0 -218.351 PRESSURE: 3161500 -12030.3 -143.242 -127.103 -143.242 -11914.2 259.368 -142.574 263.98 -13556.8 GPRESSURE: 3161500 557.116 63.8225 -52.7706 -280.853 417.301 133.882 -101.759 105.721 -1245.22 PRESSAVG: 3161500 709.785 89.0004 -32.7222 89.0004 308.784 40.3962 -49.048 40.9913 -988.128 GPRESSAVG: 3161500 713.6 92.3994 -35.0292 77.7734 318.281 24.7537 -58.1838 42.7915 -988.317 ENERGY: 3161500 6451.9114 12196.0331 5014.4846 235.2910 -113517.0086 1224.5630 3.0988 0.0000 35426.8618 -52964.7649 310.3881 -88391.6267 -52788.6064 309.8330 -12500.4078 -90.2669 454526.1139 10.1470 14.5211 SMD 3161600 -15.5947 -4.39301 -25.8493 0 0 -135.042 PRESSURE: 3161600 -12021.9 380.339 -168.947 380.339 -12017.1 -106.412 -189.74 -100.532 -13543 GPRESSURE: 3161600 602.598 303.022 -77.1126 277.062 213.951 -115.959 -32.3983 -148.347 -1283.21 PRESSAVG: 3161600 630.187 38.5438 51.1825 38.5438 426.91 43.5955 33.2978 48.5155 -1075.86 GPRESSAVG: 3161600 630.603 39.2372 49.3337 41.5343 417.054 42.9839 36.4396 54.7715 -1082.85 ENERGY: 3161600 6405.3338 12205.9760 5078.1643 262.9840 -113531.1591 1193.4997 3.0145 0.0000 35372.8536 -53009.3331 309.9149 -88382.1867 -52823.5706 310.3043 -12527.2930 -155.5549 454962.3718 -6.2560 -11.7322 SMD 3161700 -15.814 -3.83089 -25.6884 0 0 -191.259 PRESSURE: 3161700 -11827 6.08662 -9.20996 6.08662 -11429.6 170.957 -29.9527 182.869 -13200.9 GPRESSURE: 3161700 783.954 104.735 198.472 57.847 766.437 259.321 84.6956 113.384 -752.734 PRESSAVG: 3161700 596.644 -15.0925 19.6552 -15.0925 464.894 -61.0052 -2.80198 -49.4739 -1002.39 GPRESSAVG: 3161700 595.091 -9.95233 22.8473 -18.7269 465.221 -58.4534 5.62695 -47.8508 -1009.45 ENERGY: 3161700 6422.7733 12232.5980 5041.8513 239.5407 -113590.0694 1410.4414 2.7287 0.0000 35344.1370 -52895.9989 309.6633 -88240.1359 -52716.0272 310.2219 -12152.5296 265.8857 454894.0678 19.7178 16.9538 SMD 3161800 -16.1333 -3.87009 -26.0117 0 0 -79.2976 PRESSURE: 3161800 -11690.4 -147.484 -251.762 -147.484 -11694.6 -97.1362 -269.674 -97.3788 -12907.2 GPRESSURE: 3161800 497.823 -100.465 25.552 -111.441 385.621 -40.2928 82.9532 -242.133 -915.108 PRESSAVG: 3161800 552.262 52.323 76.3804 52.323 428.476 -44.5311 58.5062 -39.3071 -954.472 GPRESSAVG: 3161800 537.466 47.3322 66.9583 50.4849 428.428 -37.5002 52.2719 -40.1421 -942.904 ENERGY: 3161800 6360.9238 12259.4472 4988.0734 249.6103 -113426.7283 1218.8523 2.4303 0.0000 35402.9429 -52944.4482 310.1786 -88347.3911 -52758.6683 310.1697 -12097.3804 -10.5549 455531.0559 8.7553 7.6635 SMD 3161900 -16.2485 -4.27263 -26.3473 0 -0 36.9418 PRESSURE: 3161900 -11504.8 78.3805 -122.276 78.3805 -11667.4 -337.15 -139.755 -335.385 -12483.1 GPRESSURE: 3161900 885.378 172.862 -146.405 -29.1483 587.602 -226.984 4.89086 -171.11 -581.694 PRESSAVG: 3161900 477.13 62.7204 -19.1306 62.7204 530.255 -55.3592 -37.1378 -52.604 -950.364 GPRESSAVG: 3161900 483.177 66.9333 -20.3362 66.6579 528.998 -50.6547 -47.7234 -61.4471 -955.297 ENERGY: 3161900 6322.9791 12228.9048 4992.2273 248.9821 -113365.2819 1230.6670 2.6902 0.0000 35312.7797 -53026.0516 309.3886 -88338.8313 -52838.5283 309.4683 -11885.1423 297.0952 455494.3711 19.0069 18.9596 SMD 3162000 -16.1928 -4.57761 -25.7872 0 0 -157.994 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3162000 -11564.3 -19.3328 -199.423 -19.3328 -11798.8 -114.12 -211.129 -113.882 -13095.5 GPRESSURE: 3162000 529.768 -28.7221 -2.93769 120.14 476.973 -95.0211 -69.9608 -94.6156 -1085.07 PRESSAVG: 3162000 646.024 44.2533 22.1062 44.2533 404.093 -23.1965 8.76533 -20.9228 -1000.38 GPRESSAVG: 3162000 651.737 45.0274 27.0655 44.4235 404.078 -32.2221 20.8918 -3.42904 -991.785 TIMING: 3162000 CPU: 43658.2, 0.0229997/step Wall: 43658.2, 0.0229997/step, 26.175 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3162000 6433.4499 12290.0982 4991.9502 251.8964 -113804.5637 1329.3893 2.7959 0.0000 35456.6881 -53048.2956 310.6494 -88504.9837 -52859.2644 309.7797 -12152.8850 -26.1081 455387.1024 16.5807 21.3433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3162000 WRITING COORDINATES TO DCD FILE AT STEP 3162000 WRITING COORDINATES TO RESTART FILE AT STEP 3162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3162000 FINISHED WRITING RESTART VELOCITIES SMD 3162100 -16.01 -4.81885 -26.1227 0 0 -41.7834 PRESSURE: 3162100 -11562 -425.358 11.7633 -425.358 -12719.6 -202.389 -7.98023 -205.78 -13052.4 GPRESSURE: 3162100 526.451 -119.632 85.5991 -63.1886 -256.333 108.72 211.756 31.7464 -1342.21 PRESSAVG: 3162100 672.572 22.0315 37.0933 22.0315 376.384 -42.8264 22.4107 -45.9354 -1076.25 GPRESSAVG: 3162100 677.726 16.9715 43.7744 24.0788 376.258 -41.7999 17.9901 -61.8806 -1081.63 ENERGY: 3162100 6413.2429 12286.6738 4998.5064 244.7051 -113603.1454 1162.9141 3.0093 0.0000 35291.6803 -53202.4134 309.2038 -88494.0937 -53019.7711 309.6342 -12444.6802 -357.3653 455420.5057 -9.0967 -9.2153 SMD 3162200 -15.6872 -4.95306 -25.8733 0 0 -128.771 PRESSURE: 3162200 -11358.4 -258.401 59.6534 -258.401 -12023.5 -47.3217 49.3432 -43.5462 -12490.5 GPRESSURE: 3162200 822.786 -12.6283 187.925 -131.206 127.095 -25.4499 75.1017 231.302 -789.135 PRESSAVG: 3162200 705.17 49.3575 10.668 49.3575 278.081 -73.7602 -6.12939 -73.8469 -960.158 GPRESSAVG: 3162200 698.168 44.8868 7.6501 47.7263 282.926 -80.8427 -7.31519 -70.6329 -958.876 ENERGY: 3162200 6358.0014 12366.9949 5027.5318 239.2031 -113313.4509 1015.2850 2.1854 0.0000 35116.2896 -53187.9597 307.6671 -88304.2493 -52995.9924 308.6616 -11957.4720 53.5819 455637.4190 7.6977 7.4059 SMD 3162300 -15.6669 -4.88286 -25.8232 0 0 -146.515 PRESSURE: 3162300 -11496.7 75.1547 -60.3735 75.1547 -12647.9 218.241 -76.0873 226.223 -13271.4 GPRESSURE: 3162300 740.409 204.275 129.835 247.851 -344.922 108.881 179.855 204.221 -1348.19 PRESSAVG: 3162300 821.059 -72.8579 4.03107 -72.8579 235.084 107.791 -9.52578 112.884 -1072.37 GPRESSAVG: 3162300 824.866 -68.0878 4.82975 -64.7903 232.198 107.595 0.571756 121.722 -1064.09 ENERGY: 3162300 6440.6812 12198.2520 4985.9764 245.5205 -113434.4625 1170.9270 2.8816 0.0000 35260.6841 -53129.5397 308.9322 -88390.2238 -52939.6589 309.2319 -12472.0070 -317.5687 455308.7231 -5.4082 -2.3409 SMD 3162400 -15.3493 -4.61451 -26.0889 0 0 -54.591 PRESSURE: 3162400 -10969.2 -41.9147 251.372 -41.9147 -12165.3 106.728 239.197 121.722 -13214.1 GPRESSURE: 3162400 1253.76 18.1083 308.172 148.475 198.405 0.217245 477.387 131.82 -877.89 PRESSAVG: 3162400 859.538 76.1476 78.1914 76.1476 306.604 76.8758 63.326 90.3324 -1189.95 GPRESSAVG: 3162400 854.642 81.4615 76.0904 64.3636 308.629 75.7559 57.6351 84.9273 -1192.09 ENERGY: 3162400 6439.6656 12334.0937 4983.4816 246.0841 -113581.6721 1353.2589 2.5632 0.0000 35012.6402 -53209.8848 306.7590 -88222.5249 -53026.7615 309.7810 -12116.2088 191.4266 454224.2329 -7.9350 -9.6057 SMD 3162500 -16.0329 -4.53804 -26.0704 0 0 -61.3405 PRESSURE: 3162500 -11869.2 -549.924 -119.066 -549.924 -12729 -354.306 -132.012 -339.87 -14224 GPRESSURE: 3162500 553.38 -141.848 45.7229 -225.895 -330.311 -98.3431 45.0701 -202.407 -1730.78 PRESSAVG: 3162500 847.837 -58.4133 33.2275 -58.4133 314.612 207.642 23.3698 223.641 -1104.66 GPRESSAVG: 3162500 847.199 -65.2137 42.1441 -53.7392 316.852 209.255 27.5759 221.374 -1111.53 ENERGY: 3162500 6433.5198 12166.6506 5057.2035 263.1978 -113056.8054 849.2933 2.4097 0.0000 35043.3021 -53241.2285 307.0276 -88284.5306 -53052.8364 309.1852 -12940.7397 -502.5710 455497.9970 19.2642 17.5069 SMD 3162600 -16.1159 -4.75984 -26.3117 0 -0 22.1422 PRESSURE: 3162600 -11514.3 -432.564 152.744 -432.564 -12323.1 457.021 137.474 461.941 -13685.2 GPRESSURE: 3162600 682.414 -89.1231 97.3789 -138.005 -111.241 573.29 328.923 451.91 -1380.55 PRESSAVG: 3162600 768.504 -20.3042 45.3244 -20.3042 308.825 136.511 31.1763 144.697 -1088.87 GPRESSAVG: 3162600 763.526 -25.7982 30.1712 -13.7263 305.697 133.141 34.5201 138.404 -1085 ENERGY: 3162600 6422.2600 12137.2901 4997.4369 245.0493 -113247.5107 937.4487 2.4261 0.0000 35236.1462 -53269.4534 308.7172 -88505.5997 -53079.3780 307.7265 -12507.5342 -269.7935 454585.1303 -3.8461 -5.2605 SMD 3162700 -16.0345 -4.53526 -26.7668 0 -0 179.892 PRESSURE: 3162700 -11180.5 77.7008 -257.637 77.7008 -12405.6 116.073 -277.994 121.264 -13503.7 GPRESSURE: 3162700 747.108 112.038 -0.0421026 189.527 52.2719 130.391 -24.5882 118.921 -1409.45 PRESSAVG: 3162700 849.616 34.4 84.5919 34.4 291.177 152.561 66.1795 155.189 -1020.18 GPRESSAVG: 3162700 863.597 43.327 91.5478 18.7593 288.175 150.444 58.7373 156.166 -1025.07 ENERGY: 3162700 6386.4239 12174.0745 4987.0336 253.9595 -113404.7212 1135.0831 3.3345 0.0000 35293.7752 -53171.0368 309.2221 -88464.8120 -52974.8485 308.3583 -12363.2571 -203.3573 454361.7076 40.2043 42.2334 SMD 3162800 -16.0941 -4.56667 -26.2259 0 0 -8.38059 PRESSURE: 3162800 -11302.2 53.4588 184.554 53.4588 -12107.6 269.187 171.136 279.199 -13284.4 GPRESSURE: 3162800 729.895 20.3627 169.455 -88.5861 377.475 124.351 137.238 148.26 -1015.97 PRESSAVG: 3162800 880.96 -6.8838 88.8256 -6.8838 238.046 166.167 70.1955 173.829 -1122.78 GPRESSAVG: 3162800 874.836 -2.8336 84.663 -5.56032 244.359 164.596 74.6917 188.259 -1117.01 ENERGY: 3162800 6350.9078 12216.5254 5043.4925 259.5468 -113141.3526 982.2065 1.8583 0.0000 35188.1423 -53098.6730 308.2966 -88286.8153 -52916.3823 308.2995 -12231.3927 30.4661 453844.4241 -1.2565 0.7298 SMD 3162900 -16.0398 -4.62946 -26.2855 0 -0 11.9905 PRESSURE: 3162900 -11570.5 78.4435 334.274 78.4435 -12217.3 542.719 327.342 547.93 -13458.4 GPRESSURE: 3162900 429.608 -71.1769 268.045 -104.114 51.0743 339.589 266.901 277.125 -1352.67 PRESSAVG: 3162900 692.661 169.177 114.282 169.177 324.887 162.153 107.077 170.503 -1084.5 GPRESSAVG: 3162900 694.684 151.148 108.496 177.233 317.719 178.851 104.79 154.602 -1081.51 ENERGY: 3162900 6466.1854 12146.2009 5061.1315 247.9136 -113138.6925 976.5623 1.7446 0.0000 35180.1989 -53058.7552 308.2270 -88238.9541 -52876.2007 309.0860 -12415.3980 -290.6611 454470.3765 -22.3158 -23.0357 SMD 3163000 -15.9319 -4.60859 -26.45 0 -0 68.7672 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3163000 WRITING COORDINATES TO RESTART FILE AT STEP 3163000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3163000 -11307.4 128.888 397.719 128.888 -12626.5 194.458 387.732 206.682 -13352.2 GPRESSURE: 3163000 836.994 10.1643 367.667 107.897 91.299 -45.5044 299.869 -164.244 -992.606 PRESSAVG: 3163000 880.15 55.5499 157.837 55.5499 339.762 178.994 147.822 186.893 -1115.01 GPRESSAVG: 3163000 876.263 72.3329 167.095 52.1018 344.998 174.169 145.499 191.403 -1119.53 TIMING: 3163000 CPU: 43681.2, 0.0229452/step Wall: 43681.2, 0.0229452/step, 26.1066 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3163000 6352.2872 12105.2317 4985.9001 248.3544 -113255.7457 1321.3030 1.8082 0.0000 35205.0698 -53035.7913 308.4449 -88240.8611 -52853.3112 309.8161 -12428.6679 -21.4374 453517.2256 34.9668 33.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3163000 WRITING VELOCITIES TO RESTART FILE AT STEP 3163000 FINISHED WRITING RESTART VELOCITIES SMD 3163100 -15.8953 -4.74924 -26.3904 0 -0 47.7465 PRESSURE: 3163100 -11274.3 -241.825 347.195 -241.825 -11943.2 126.168 332.678 136.018 -12969.3 GPRESSURE: 3163100 961.727 -268.344 185.279 -249.16 782.296 6.0599 229.902 -57.0699 -680.126 PRESSAVG: 3163100 878.346 11.0433 115.1 11.0433 267.32 205.947 103.775 215.072 -1254.27 GPRESSAVG: 3163100 872.965 11.4148 115.874 17.5903 272.006 205.736 109.481 209.537 -1256.31 ENERGY: 3163100 6391.6954 12348.3424 4990.6370 253.5951 -113497.9176 1399.3698 2.0243 0.0000 34992.3171 -53119.9365 306.5809 -88112.2537 -52937.4057 308.6551 -12062.2895 354.6325 453878.0449 -36.2018 -37.1117 SMD 3163200 -15.663 -4.55433 -26.3893 0 -0 46.9946 PRESSURE: 3163200 -11081.2 121.462 192.285 121.462 -12721.7 336.204 175.213 339.545 -13167.8 GPRESSURE: 3163200 1196.61 233.121 93.6239 130.535 117.45 192.986 -26.7956 -32.7585 -1201.37 PRESSAVG: 3163200 915.399 -29.4138 91.0796 -29.4138 244.161 77.6389 75.3745 87.8471 -1102.72 GPRESSAVG: 3163200 922.605 -34.4518 95.6037 -30.982 238.513 77.2411 73.0187 91.8555 -1107.7 ENERGY: 3163200 6458.9833 12151.3055 5052.5698 256.2497 -113307.0673 1076.8382 1.7782 0.0000 35224.8944 -53084.4481 308.6186 -88309.3426 -52906.2215 308.5496 -12323.5439 37.5616 454466.3343 18.9475 17.8069 LDB: ============= START OF LOAD BALANCING ============== 43693.4 LDB: ============== END OF LOAD BALANCING =============== 43693.4 SMD 3163300 -16.3046 -4.65991 -26.3328 0 -0 27.0314 PRESSURE: 3163300 -11702 -81.1621 216.848 -81.1621 -12854.4 336.255 209.322 341.942 -12803.7 GPRESSURE: 3163300 583.418 -155.477 53.2526 -62.3746 -107.913 216.455 72.9828 284.767 -1110.48 PRESSAVG: 3163300 834.809 134.366 9.83585 134.366 236.891 117.205 -2.65484 123.422 -1099.24 GPRESSAVG: 3163300 827.158 142.716 -1.83755 131.497 238.153 114.299 -14.213 116.398 -1094 ENERGY: 3163300 6381.6995 12193.3762 4976.4064 267.8126 -113522.6721 1215.7082 0.6608 0.0000 35349.1555 -53137.8530 309.7073 -88487.0085 -52948.0925 309.1923 -12453.3521 -211.6586 455608.8130 -9.1805 -9.5625 LDB: ============= START OF LOAD BALANCING ============== 43695.7 LDB: TIME 43695.7 LOAD: AVG 1.51034 MAX 1.5673 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2293 LDB: TIME 43695.7 LOAD: AVG 1.51034 MAX 1.5673 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2293 LDB: ============== END OF LOAD BALANCING =============== 43695.7 SMD 3163400 -16.2209 -4.43649 -26.5775 0 -0 111.704 PRESSURE: 3163400 -10624.1 -167.007 -107.311 -167.007 -12073.3 260.667 -106.642 271.437 -12614.2 GPRESSURE: 3163400 1229.3 3.54244 -1.50412 -145.877 432.971 161.281 -66.8465 242.981 -693.684 PRESSAVG: 3163400 871.757 -52.3566 57.2825 -52.3566 208.034 122.353 54.4454 129.687 -1039.8 GPRESSAVG: 3163400 870.012 -48.3972 55.7633 -53.2819 204.189 134.109 74.0014 135.584 -1040.49 ENERGY: 3163400 6461.6860 12115.5854 5039.9042 236.7143 -113731.8343 1451.8385 0.7198 0.0000 35286.1350 -53139.2512 309.1552 -88425.3863 -52949.7305 309.0405 -11770.5639 322.8627 455650.2338 13.3310 11.2383 SMD 3163500 -16.2799 -4.22355 -26.1779 0 0 -27.4789 PRESSURE: 3163500 -11007.4 42.1272 247.27 42.1272 -12017.1 246.506 239.702 247.611 -12933.2 GPRESSURE: 3163500 752.874 180.377 81.9411 79.6442 383.514 87.4313 -67.7683 143.379 -1148.63 PRESSAVG: 3163500 861.559 14.4797 61.03 14.4797 293.59 120.811 55.9348 130.265 -1187.7 GPRESSAVG: 3163500 861.979 2.17006 60.5982 20.1003 297.526 100.893 50.2113 137.967 -1183.08 ENERGY: 3163500 6374.3953 12179.5893 4999.5090 237.2376 -113156.8566 1180.8444 1.6151 0.0000 34967.4091 -53216.2570 306.3627 -88183.6661 -53028.6305 308.0680 -11985.8970 -4.0812 456503.1572 -10.8492 -7.8588 SMD 3163600 -15.9235 -4.68001 -25.9982 0 0 -90.2615 PRESSURE: 3163600 -11078.1 109.886 329.779 109.886 -11807.7 451.261 315.47 448.765 -12802.6 GPRESSURE: 3163600 1014.36 28.6224 316.966 124.24 772.267 318.269 105.478 187.217 -771.461 PRESSAVG: 3163600 936.026 -14.9885 18.0253 -14.9885 205.411 181.441 7.82739 181.707 -1139.84 GPRESSAVG: 3163600 943.17 -19.2496 18.9695 -13.7848 206.924 192.718 2.68621 178.164 -1136.68 ENERGY: 3163600 6409.6831 12161.9505 4977.0480 245.5329 -113566.7492 1378.8338 3.2308 0.0000 35247.4196 -53143.0504 308.8160 -88390.4700 -52957.8593 308.5084 -11896.1549 338.3904 454632.4568 0.5334 4.4713 SMD 3163700 -15.3719 -4.37583 -26.0667 0 0 -66.8187 PRESSURE: 3163700 -11542.2 427.976 -47.0401 427.976 -12660.5 210.655 -64.4354 202.09 -13501.7 GPRESSURE: 3163700 782.326 295.033 -102.937 285.171 -201.875 120.27 -72.2797 201.721 -1501.61 PRESSAVG: 3163700 893.472 100.432 -14.4358 100.432 185.843 120.192 -29.2127 113.457 -1015.96 GPRESSAVG: 3163700 896.527 115.187 1.20041 87.769 186.425 118.747 -25.7495 125.829 -1018.48 ENERGY: 3163700 6398.2710 12242.8863 4993.6400 249.9045 -113219.9698 977.1551 2.0408 0.0000 35161.0543 -53195.0179 308.0593 -88356.0721 -53011.7121 309.1559 -12568.1342 -307.0528 456154.8652 21.1175 21.4923 SMD 3163800 -15.7442 -4.30763 -25.9724 0 0 -99.9205 PRESSURE: 3163800 -12007.1 546.231 -96.1798 546.231 -12700.2 -51.5523 -115.167 -63.6038 -13549.9 GPRESSURE: 3163800 451.299 282.918 86.8869 242.213 -38.0934 -110.38 -162.768 -83.5549 -1248.27 PRESSAVG: 3163800 812.584 196.102 86.7602 196.102 201.648 23.2433 68.7898 11.4936 -1085.7 GPRESSAVG: 3163800 810.153 183.979 69.7287 185.544 202.908 16.5771 69.0653 0.912237 -1095.29 ENERGY: 3163800 6428.2468 12228.9590 5012.2637 270.4089 -113306.3964 1063.1429 2.1243 0.0000 35072.5742 -53228.6766 307.2841 -88301.2509 -53045.8701 308.1007 -12752.3684 -278.3549 455730.5414 -23.8226 -27.4112 SMD 3163900 -15.8183 -4.29443 -26.0669 0 0 -67.4262 PRESSURE: 3163900 -11224 147.017 -40.028 147.017 -12401.8 133.749 -52.234 140.756 -13614.6 GPRESSURE: 3163900 973.9 22.9734 32.1945 -113.624 34.2534 -8.41907 -55.2173 261.124 -1463.22 PRESSAVG: 3163900 829.155 83.8198 -54.8927 83.8198 165.862 114.93 -69.9717 111.635 -991.65 GPRESSAVG: 3163900 823.007 101.462 -45.9866 98.1635 164.932 127.23 -82.4831 116.626 -985.044 ENERGY: 3163900 6396.2179 12165.8692 5035.1218 251.9576 -113211.0234 1067.6372 1.5457 0.0000 35007.6951 -53284.9790 306.7157 -88292.6741 -53095.7787 307.6236 -12413.4639 -151.6875 456348.6268 1.1222 0.9651 SMD 3164000 -16.2333 -3.99226 -26.496 0 -0 81.2914 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3164000 -11491.7 447.798 181.388 447.798 -12329.2 47.3853 161.419 53.7777 -13249.9 GPRESSURE: 3164000 555.252 224.621 143.259 255.87 291.78 2.32581 -13.5052 -64.4254 -1164.99 PRESSAVG: 3164000 871.239 113.499 -2.06479 113.499 248.903 169.997 -18.5658 174.974 -1064.03 GPRESSAVG: 3164000 869.872 94.8885 -12.8528 128.143 241.17 167.064 -19.1311 158.099 -1060.55 TIMING: 3164000 CPU: 43704.2, 0.0230408/step Wall: 43704.2, 0.0230408/step, 26.209 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3164000 6360.1632 12168.4220 5011.8017 234.5414 -113250.5367 1043.6447 1.9781 0.0000 35182.1602 -53247.8254 308.2442 -88429.9855 -53062.1698 307.5309 -12356.9368 -105.9847 454647.8360 18.7038 16.8298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3164000 WRITING COORDINATES TO DCD FILE AT STEP 3164000 WRITING COORDINATES TO RESTART FILE AT STEP 3164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3164000 FINISHED WRITING RESTART VELOCITIES SMD 3164100 -16.5386 -4.3399 -26.5163 0 -0 87.9951 PRESSURE: 3164100 -11548.5 205.298 -333.349 205.298 -11825.2 62.003 -354.663 74.6626 -12714.3 GPRESSURE: 3164100 663.032 33.0967 -201.34 88.5687 601.486 134.832 -103.767 139.123 -747.628 PRESSAVG: 3164100 773.922 249.786 -6.11879 249.786 249.898 127.467 -28.0403 137.906 -1022.65 GPRESSAVG: 3164100 779.752 254.059 3.64558 233.117 250.554 123.71 -24.621 150.801 -1025.11 ENERGY: 3164100 6510.9155 12105.4727 4933.0055 238.2550 -113185.4848 1041.1821 2.4232 0.0000 34945.3913 -53408.8395 306.1698 -88354.2308 -53232.3127 307.4962 -12029.3136 172.2963 454512.4023 0.3911 1.7309 SMD 3164200 -16.673 -4.54595 -26.6339 0 -0 128.5 PRESSURE: 3164200 -11227.3 278.035 -236.82 278.035 -12560.1 -147.215 -256.518 -139.899 -13067.5 GPRESSURE: 3164200 897.845 77.0352 -163.203 74.3555 66.8088 -226.455 -355.713 -78.7023 -1128.65 PRESSAVG: 3164200 900.453 87.3654 -40.4832 87.3654 185.798 127.624 -56.42 135.158 -1029.41 GPRESSAVG: 3164200 899.563 91.9807 -38.1278 87.6794 195.887 135.21 -58.6661 128.561 -1030.81 ENERGY: 3164200 6470.0575 12137.8932 4975.6600 247.0982 -113400.3908 1114.3022 1.8116 0.0000 35008.2962 -53445.2718 306.7209 -88453.5680 -53256.6271 307.1386 -12284.9649 -54.6670 453924.9001 18.9483 21.5471 SMD 3164300 -16.6141 -4.34679 -26.5802 0 -0 109.496 PRESSURE: 3164300 -10807 -212.89 199.15 -212.89 -12375.5 587.211 176.29 589.252 -12931.6 GPRESSURE: 3164300 1302.06 -159.103 163.846 -215.024 168.015 171.43 230.941 429.606 -1093.37 PRESSAVG: 3164300 789.858 117.811 16.9522 117.811 180.369 121.943 4.66172 117.263 -967.919 GPRESSAVG: 3164300 788.051 125.449 0.380624 130.3 177.043 107.644 26.8244 132.019 -975.115 ENERGY: 3164300 6357.4378 12227.2414 4993.5222 260.9277 -113125.5188 946.9526 2.4359 0.0000 34972.0286 -53364.9726 306.4032 -88337.0012 -53179.9277 307.8851 -12038.0420 125.5679 454130.9108 0.7692 -3.3404 SMD 3164400 -16.3592 -4.15585 -26.5278 0 -0 90.9307 PRESSURE: 3164400 -11101.7 -149.421 -175.877 -149.421 -12097.3 372.235 -197.901 373.906 -13554.5 GPRESSURE: 3164400 1086.19 -172.404 59.7478 -121.403 139.444 111.198 -80.5867 228.371 -1506.5 PRESSAVG: 3164400 854.393 76.3069 73.6032 76.3069 212.526 160.104 48.2185 161.354 -1111.73 GPRESSAVG: 3164400 863.326 68.0418 89.6815 66.7245 200.592 171.536 34.6228 148.587 -1105.82 ENERGY: 3164400 6381.4774 12165.9972 4915.2567 225.8006 -113314.8025 1023.5300 2.3181 0.0000 35278.6289 -53321.7937 309.0894 -88600.4225 -53140.1498 308.4782 -12251.2030 -93.6225 454796.8221 -14.9369 -13.9667 SMD 3164500 -16.4327 -4.42062 -26.6163 0 -0 121.338 PRESSURE: 3164500 -11357.7 -151.63 479.897 -151.63 -12305.3 -124.421 461.717 -122.608 -12636.4 GPRESSURE: 3164500 535.188 -280.105 276.177 -201.275 -102.928 -24.0005 279.378 -13.5986 -901.848 PRESSAVG: 3164500 840.408 -18.6233 63.5834 -18.6233 153.265 127.602 42.6297 132.797 -963.737 GPRESSAVG: 3164500 834.781 -21.8297 61.5047 -11.5585 159.86 123.637 37.713 137.001 -966.987 ENERGY: 3164500 6382.3957 12098.6250 5036.4622 253.0667 -113468.8696 1255.3573 2.2718 0.0000 35102.2469 -53338.4440 307.5441 -88440.6909 -53151.8335 309.1381 -12099.7817 -156.5294 454666.0922 9.9786 9.2178 SMD 3164600 -16.6497 -4.35827 -26.5231 0 -0 88.6081 PRESSURE: 3164600 -11210.6 -24.9587 263.33 -24.9587 -11528.9 12.8653 241.521 5.34867 -13026.4 GPRESSURE: 3164600 825.792 -216.394 61.4444 -102.659 525.443 -82.2215 146.912 291.955 -932.011 PRESSAVG: 3164600 794.77 43.2601 121.22 43.2601 253.148 170.829 101.359 170.977 -1112.99 GPRESSAVG: 3164600 794.736 49.9675 124.13 31.9713 250.993 168.403 100.398 173.262 -1104.99 ENERGY: 3164600 6325.6417 12090.9107 5029.3154 240.7393 -113592.2738 1263.3416 2.9658 0.0000 35333.0967 -53306.2627 309.5666 -88639.3593 -53118.6500 308.2934 -11921.9779 139.7414 455032.1138 -21.6919 -19.7526 SMD 3164700 -16.5979 -4.49938 -26.4569 0 -0 65.2894 PRESSURE: 3164700 -11835.6 -238.21 14.1033 -238.21 -11593.9 517.414 -8.92571 511.146 -13383.5 GPRESSURE: 3164700 240.727 -68.8232 23.6636 -19.9435 690.106 224.284 15.3183 331.303 -1341.94 PRESSAVG: 3164700 755.587 66.4094 91.8789 66.4094 358.175 153.172 80.2499 134.992 -1087.17 GPRESSAVG: 3164700 766.264 65.3748 93.2078 78.815 366.093 149.795 89.8064 131.612 -1086.63 ENERGY: 3164700 6300.1772 12239.7205 4978.4647 254.2996 -113419.9686 1094.3176 4.4431 0.0000 35167.8905 -53380.6554 308.1192 -88548.5459 -53193.6616 308.5246 -12270.9789 -137.0363 455139.4330 8.8636 15.2437 SMD 3164800 -16.3546 -3.96753 -26.6836 0 -0 143.686 PRESSURE: 3164800 -11490.8 183.372 109.078 183.372 -12044.9 215.673 91.6714 211.271 -13307.8 GPRESSURE: 3164800 585.727 153.478 77.6538 306.676 338.603 126.583 -6.03503 141.354 -1534.25 PRESSAVG: 3164800 784.075 79.22 46.9122 79.22 406.183 178.819 26.6709 176.508 -1217.88 GPRESSAVG: 3164800 774.219 71.6707 48.5447 75.9243 409.19 184.457 23.9344 177.148 -1212.71 ENERGY: 3164800 6368.0369 12186.1122 4992.0854 246.5103 -113350.3526 1067.1038 2.2561 0.0000 35132.5865 -53355.6613 307.8099 -88488.2478 -53173.2715 308.0778 -12281.1738 -203.3051 454613.3924 -9.2080 -9.7678 SMD 3164900 -16.4577 -3.93738 -27.0216 0 -0 260.748 PRESSURE: 3164900 -11607 -193.341 201.754 -193.341 -12241.6 -35.8832 181.534 -47.8342 -13564.9 GPRESSURE: 3164900 996.181 4.80218 201.061 -120.775 547.271 -184.831 380.199 -158.186 -1387.82 PRESSAVG: 3164900 777.345 -37.0159 26.9043 -37.0159 374.424 18.329 17.7384 -0.0797204 -1102.61 GPRESSAVG: 3164900 780.207 -33.5524 22.0997 -44.8419 375.004 17.122 20.9092 -3.35077 -1116.78 ENERGY: 3164900 6406.6762 12134.9649 4981.3276 242.4155 -113341.2615 1007.6942 3.8331 0.0000 35132.5766 -53431.7734 307.8098 -88564.3500 -53250.2111 307.9891 -12471.1708 51.8768 454628.6423 16.3878 12.8110 SMD 3165000 -16.4601 -4.01279 -26.8596 0 -0 204.145 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3165000 -12234.4 264.921 -107.062 264.921 -12576.8 92.7995 -124.915 97.9032 -13964.3 GPRESSURE: 3165000 510.609 170.871 -93.2168 132.851 109.317 262.486 65.455 173.816 -1456.58 PRESSAVG: 3165000 807.85 37.5798 52.001 37.5798 322.634 116.102 36.166 109.038 -1152.97 GPRESSAVG: 3165000 810.521 36.6529 52.7103 42.1183 311.055 115.112 29.4934 123.182 -1151.28 TIMING: 3165000 CPU: 43727.3, 0.0230803/step Wall: 43727.3, 0.0230803/step, 26.2474 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3165000 6428.3069 12134.4058 4971.3568 250.3798 -113390.4744 1008.3996 1.7078 0.0000 35200.9055 -53395.0124 308.4084 -88595.9178 -53211.9113 308.1875 -12925.1756 -278.8842 454998.3080 -7.4948 -9.9007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3165000 WRITING COORDINATES TO DCD FILE AT STEP 3165000 WRITING COORDINATES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART VELOCITIES SMD 3165100 -16.5541 -4.238 -26.4051 0 -0 45.8803 PRESSURE: 3165100 -11097.8 250.329 400.275 250.329 -11723.7 321.958 382.898 325.486 -12825.9 GPRESSURE: 3165100 994.974 232.528 215.85 239.702 665.9 343.05 123.816 232.34 -603.538 PRESSAVG: 3165100 762.459 154.799 97.3828 154.799 334.042 120.125 84.2484 121.434 -1104.65 GPRESSAVG: 3165100 755.745 152.567 84.1905 154.194 330.032 118.534 86.1126 117.739 -1107.93 ENERGY: 3165100 6302.9294 12134.8065 4978.5787 257.7808 -113397.5772 1136.8248 1.9114 0.0000 35162.5395 -53422.2061 308.0723 -88584.7456 -53239.7938 307.6177 -11882.4517 352.4455 455006.9534 -2.7153 -7.3831 SMD 3165200 -16.0625 -4.01239 -27.1705 0 -0 311.448 PRESSURE: 3165200 -11486.9 348.42 -3.42048 348.42 -11961.7 -123.971 -20.2125 -116.087 -13230.2 GPRESSURE: 3165200 677.838 452.507 139.577 120.308 204.426 24.5378 -159.642 -173.288 -1119.94 PRESSAVG: 3165200 725.701 12.0117 39.3917 12.0117 373.334 51.8308 23.9068 57.6881 -1027.62 GPRESSAVG: 3165200 727.04 11.573 45.9422 16.9367 372.522 62.6542 20.9627 52.8698 -1024.18 ENERGY: 3165200 6382.9092 12221.7050 4980.1069 232.8302 -113431.7060 1049.2209 2.0532 0.0000 35155.2046 -53407.6761 308.0080 -88562.8807 -53225.5957 308.1961 -12226.2709 -79.2243 455300.7438 23.8053 25.1271 SMD 3165300 -16.144 -4.16764 -26.9999 0 -0 251.84 PRESSURE: 3165300 -11911.2 365.586 414.57 365.586 -11916.5 -80.4119 402.608 -75.416 -13761.1 GPRESSURE: 3165300 336.255 398.116 192.044 244.371 26.5846 -137.289 63.0311 -196.585 -1593.63 PRESSAVG: 3165300 768.543 101.777 122.856 101.777 358.762 -23.6861 105.179 -16.2351 -1067.13 GPRESSAVG: 3165300 770.624 97.0914 126.356 103.759 360.55 -27.934 102.707 -20.1998 -1058.27 ENERGY: 3165300 6361.6372 12058.8525 4953.3743 252.8147 -113079.2475 870.8806 1.3769 0.0000 35189.5708 -53390.7406 308.3091 -88580.3114 -53202.3782 307.2600 -12529.5908 -410.2627 456778.2750 20.0574 24.3027 SMD 3165400 -16.1231 -4.58618 -26.5516 0 -0 95.7258 PRESSURE: 3165400 -11667.5 0.969324 254.99 0.969324 -11743.7 -29.1513 248.717 -30.8745 -13286.8 GPRESSURE: 3165400 649.943 -63.4337 261.288 -124.82 288.669 12.1552 192.612 -145.898 -1378.23 PRESSAVG: 3165400 781.234 144.123 154.865 144.123 335.71 123.877 144.278 125.571 -1132.13 GPRESSAVG: 3165400 783.235 155.905 158.14 133.278 338.022 118.805 151.302 134.007 -1137.75 ENERGY: 3165400 6379.2449 12209.2287 4953.1339 241.7581 -113373.8433 1080.1445 1.8967 0.0000 35192.7663 -53315.6701 308.3371 -88508.4364 -53126.9507 307.4589 -12232.6839 -146.5378 455751.0040 -5.0606 -5.4983 SMD 3165500 -16.2374 -4.48472 -26.6476 0 -0 128.729 PRESSURE: 3165500 -11546.4 -160.342 93.5785 -160.342 -11854.2 -163.723 87.5611 -169.011 -12911.1 GPRESSURE: 3165500 762.593 -87.3088 126.609 -393.154 41.4163 -15.6454 131.157 -94.0848 -811.007 PRESSAVG: 3165500 814.402 35.8369 10.4226 35.8369 320.947 29.5876 4.08212 25.1739 -1029.57 GPRESSAVG: 3165500 816.606 27.6969 1.06622 43.3331 329.464 25.4157 -1.4698 26.3733 -1027.58 ENERGY: 3165500 6342.4832 12135.1748 4994.0961 249.2479 -113237.4301 1127.2732 2.7726 0.0000 34926.9873 -53459.3950 306.0085 -88386.3823 -53274.1307 307.7236 -12103.8835 -2.3327 454940.1680 35.2609 39.4956 SMD 3165600 -16.1393 -4.44134 -26.6372 0 -0 124.8 PRESSURE: 3165600 -11877.4 94.7801 100.636 94.7801 -11800.6 -6.93689 98.5021 -3.45811 -13099 GPRESSURE: 3165600 623.019 15.4416 131.471 66.1101 244.936 241.762 -22.2113 -45.4749 -913.188 PRESSAVG: 3165600 715.889 16.9332 60.9595 16.9332 313.8 84.0811 58.1941 83.0945 -1042.3 GPRESSAVG: 3165600 716.495 31.642 71.3195 5.19097 313.739 94.922 56.9667 71.7576 -1043.14 ENERGY: 3165600 6424.2236 12149.3182 4960.8627 238.7749 -113391.8482 1100.2712 0.6352 0.0000 35092.3507 -53425.4116 307.4574 -88517.7623 -53244.7277 307.5238 -12259.0040 -15.0775 455247.3298 -4.2045 -4.3017 SMD 3165700 -15.9861 -4.47374 -26.3487 0 -0 24.2094 PRESSURE: 3165700 -11958.1 45.4883 -131.897 45.4883 -11825.1 199.852 -134.344 203.049 -13275.8 GPRESSURE: 3165700 583.235 94.8228 -164.812 61.7522 590.387 260.265 -91.5877 148.782 -653.621 PRESSAVG: 3165700 704.471 -19.829 -31.6161 -19.829 372.63 -130.526 -34.346 -126.441 -1101.24 GPRESSAVG: 3165700 695.995 -29.1686 -37.1291 -8.27748 372.198 -132.849 -27.3208 -111.544 -1099.12 ENERGY: 3165700 6383.4554 12370.3737 4995.0379 249.7033 -113599.2707 1255.4140 0.4282 0.0000 34981.6119 -53363.2464 306.4871 -88344.8583 -53185.9944 307.6616 -12352.9756 173.3334 455039.2032 -8.0455 -10.3103 SMD 3165800 -15.8212 -4.80854 -26.4339 0 -0 53.4538 PRESSURE: 3165800 -11788.7 184.935 -463.491 184.935 -11716.5 210.899 -470.686 213.912 -13393.7 GPRESSURE: 3165800 668.354 133.773 -263.055 126.159 385.226 328.402 -309.801 -0.00411763 -1185.93 PRESSAVG: 3165800 715.927 76.9135 -44.5362 76.9135 352.815 115.408 -48.2183 118.421 -1033.5 GPRESSAVG: 3165800 715.935 78.0981 -44.27 69.31 351.952 111.412 -44.5117 111.293 -1032.68 ENERGY: 3165800 6412.7635 12179.0465 5037.8108 232.4386 -113380.8984 1044.0784 0.8500 0.0000 35077.9649 -53395.9457 307.3313 -88473.9106 -53213.6539 307.8492 -12299.6223 -44.1172 454780.5710 11.7480 11.7348 SMD 3165900 -15.9854 -4.87334 -26.1684 0 0 -39.1228 PRESSURE: 3165900 -11469.6 166.489 -256.298 166.489 -12093.4 -225.637 -254.816 -227.284 -13696.1 GPRESSURE: 3165900 417.456 61.398 -283.819 206.728 178.57 -171.101 5.86416 -172.462 -1382.6 PRESSAVG: 3165900 748.67 64.1157 -172.843 64.1157 329.071 -3.02622 -175.769 -0.60977 -1119.1 GPRESSAVG: 3165900 754.788 66.2282 -171.411 68.4631 328.397 3.82452 -177.086 -0.149645 -1124.18 ENERGY: 3165900 6376.1083 12156.0633 5073.4485 257.0397 -113594.3978 1108.8984 0.8365 0.0000 35164.6407 -53457.3624 308.0907 -88622.0031 -53273.5378 307.9702 -12419.7251 -262.1920 454331.1616 -13.7879 -13.6640 SMD 3166000 -16.3359 -4.36153 -26.3424 0 -0 20.9696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3166000 -11120.7 162.058 -161.817 162.058 -11986.8 -220.743 -164.422 -216.932 -13744.6 GPRESSURE: 3166000 1122.19 155.142 -90.1024 -13.7492 450.419 -158.128 -101.213 -143.312 -1239.88 PRESSAVG: 3166000 770.274 95.9285 -44.734 95.9285 415.563 34.775 -46.4336 33.8299 -1188.87 GPRESSAVG: 3166000 762.522 91.2203 -36.8034 91.9295 411.502 27.5389 -53.6884 37.2884 -1184.43 TIMING: 3166000 CPU: 43750.1, 0.0228453/step Wall: 43750.1, 0.0228454/step, 25.9739 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3166000 6345.5006 12143.4834 5048.2164 247.3430 -113249.5509 1046.8233 0.3829 0.0000 35067.8984 -53349.9027 307.2431 -88417.8011 -53168.9631 307.6760 -12284.0540 110.9108 454376.1204 -1.0113 -3.4688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3166000 WRITING COORDINATES TO DCD FILE AT STEP 3166000 WRITING COORDINATES TO RESTART FILE AT STEP 3166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3166000 FINISHED WRITING RESTART VELOCITIES SMD 3166100 -16.5375 -3.95978 -26.7929 0 -0 177.139 PRESSURE: 3166100 -11337.2 -327.618 -247.559 -327.618 -11566.4 -263.535 -230.496 -283.128 -13516.6 GPRESSURE: 3166100 696.489 -323.511 -81.4512 -186.384 526.592 -176.226 71.7837 -195.095 -1209.71 PRESSAVG: 3166100 795.636 28.0841 -37.9856 28.0841 408.248 -168.443 -41.6301 -167.708 -1162.94 GPRESSAVG: 3166100 799.648 30.3933 -47.9226 28.9402 408.127 -167.839 -36.8418 -163.318 -1164.31 ENERGY: 3166100 6389.1900 12134.6013 5008.8031 255.0454 -113461.9653 1260.7626 1.7897 0.0000 34949.6228 -53462.1505 306.2069 -88411.7733 -53278.8135 307.8199 -12140.0673 4.4567 453481.6174 13.6493 14.4896 SMD 3166200 -16.3513 -4.24216 -26.3833 0 -0 34.5126 PRESSURE: 3166200 -11115.6 6.43482 -268.261 6.43482 -11454.5 -312.119 -278.199 -306.77 -13361.6 GPRESSURE: 3166200 993.824 73.2284 -78.5563 52.4415 782.402 -83.9776 -129.151 -225.097 -1371.12 PRESSAVG: 3166200 707.07 -15.5425 -111.951 -15.5425 413.259 -82.0139 -116.265 -86.7432 -1201.08 GPRESSAVG: 3166200 701.869 -9.38155 -113.256 -7.67873 417.041 -81.9929 -117.502 -96.8199 -1202.22 ENERGY: 3166200 6419.3738 12129.5434 4972.7356 250.9932 -113512.4494 1338.1494 1.8000 0.0000 34943.8806 -53455.9735 306.1565 -88399.8541 -53277.3242 307.7014 -11977.2257 135.0346 454382.1710 -26.9167 -27.7717 SMD 3166300 -16.7986 -4.37772 -26.7375 0 -0 157.2 PRESSURE: 3166300 -11710 -49.6222 -319.639 -49.6222 -12497.5 -199.445 -311.618 -207.206 -13704.9 GPRESSURE: 3166300 689.996 21.1016 -125.193 45.2935 -171.242 -217.505 -68.8621 -155.89 -1253.96 PRESSAVG: 3166300 923.738 38.9986 -103.835 38.9986 286.546 -62.2669 -100.922 -64.2392 -1193.97 GPRESSAVG: 3166300 932.636 32.8147 -93.751 41.7396 289.871 -56.4603 -93.4643 -63.4495 -1195.44 ENERGY: 3166300 6503.6128 12129.6249 4969.6267 222.5564 -113511.7361 1250.5620 0.9520 0.0000 34959.4042 -53475.3971 306.2926 -88434.8013 -53295.9866 306.8893 -12637.4511 -245.0694 455549.7487 5.4372 9.0234 SMD 3166400 -16.4043 -4.4732 -26.0241 0 0 -90.9818 PRESSURE: 3166400 -10806.1 -156.375 -511.303 -156.375 -11597.8 -156.778 -516.33 -165.45 -13537.5 GPRESSURE: 3166400 1279.39 -8.64069 -337.371 10.2122 395.782 -22.9226 -234.413 -43.5843 -1012.19 PRESSAVG: 3166400 935.846 33.5997 -118.622 33.5997 343.75 58.5041 -118.045 51.503 -1312.76 GPRESSAVG: 3166400 930.104 29.4089 -118.623 29.1293 334.31 58.6111 -128.153 59.6125 -1309.62 ENERGY: 3166400 6348.0095 12279.5630 5003.2964 245.7111 -113663.1645 1440.3345 0.6651 0.0000 34871.2181 -53474.3668 305.5199 -88345.5849 -53289.5448 306.7076 -11980.4780 220.9922 454585.1178 -11.0548 -15.0701 SMD 3166500 -16.4105 -4.79602 -25.8576 0 0 -149.176 PRESSURE: 3166500 -10868.7 -179.324 -294.463 -179.324 -11099.7 -247.291 -300.832 -249.484 -12927.8 GPRESSURE: 3166500 1156.59 20.6113 -140.222 -91.3168 798.41 -215.091 -278.066 -142.958 -878.469 PRESSAVG: 3166500 851.343 -49.8347 -200.36 -49.8347 378.183 51.521 -205.585 47.4949 -1207.53 GPRESSAVG: 3166500 855.08 -44.872 -206.408 -40.4437 375.598 48.5692 -197.847 45.4996 -1212.43 ENERGY: 3166500 6293.4110 12098.2614 5030.1013 253.2294 -113513.8326 1333.8960 1.9015 0.0000 35031.0977 -53471.9344 306.9207 -88503.0321 -53285.2781 306.5047 -11632.0897 358.8442 454994.1531 7.3332 6.0831 SMD 3166600 -16.442 -4.49909 -26.2098 0 0 -27.1556 PRESSURE: 3166600 -11279.4 -457.383 -275.081 -457.383 -11500.1 -366.246 -278.991 -366.991 -14051 GPRESSURE: 3166600 845.195 -92.6204 -106.136 -260.165 451.697 -202.662 -104.586 -211.609 -1822.75 PRESSAVG: 3166600 891.938 -1.5216 -114.578 -1.5216 435.581 -57.9858 -119.559 -58.4799 -1265.69 GPRESSAVG: 3166600 890.552 -2.77807 -118.493 -7.40824 443.876 -56.1106 -121.384 -55.1677 -1263.47 ENERGY: 3166600 6366.9627 12281.1012 4990.7214 246.6552 -113488.7207 1162.9357 0.4571 0.0000 34908.3177 -53531.5697 305.8450 -88439.8874 -53344.0517 306.0548 -12276.8493 -175.2877 455910.1306 20.6098 23.6528 SMD 3166700 -16.6308 -4.17157 -26.5436 0 -0 88.4344 PRESSURE: 3166700 -11292 -151.354 -192.911 -151.354 -10949.4 -1.00091 -185.034 -10.8621 -12506 GPRESSURE: 3166700 1176.18 60.308 -125.562 -63.9614 973.78 -22.042 -161.86 112.458 -532.057 PRESSAVG: 3166700 833.248 54.4178 -17.663 54.4178 420.358 23.7226 -18.7523 24.5689 -1170.98 GPRESSAVG: 3166700 834.124 48.9804 -15.7442 52.7814 424.039 18.4096 -24.0081 28.3235 -1171.88 ENERGY: 3166700 6316.2455 12323.3901 4986.2051 247.8935 -113780.8807 1437.4073 0.4629 0.0000 34939.1454 -53530.1308 306.1151 -88469.2762 -53353.1335 307.2237 -11582.4723 539.3006 454651.8136 27.5423 28.7607 SMD 3166800 -16.4115 -4.23947 -27.0485 0 -0 263.483 PRESSURE: 3166800 -11462.8 72.2597 -81.897 72.2597 -11731.8 -181.376 -91.8593 -178.966 -12953.7 GPRESSURE: 3166800 918.452 2.04505 44.3579 -47.2388 336.655 21.1951 21.9061 32.8206 -773.468 PRESSAVG: 3166800 852.414 80.3973 -104.351 80.3973 249.104 84.2928 -108.932 83.9169 -1130.51 GPRESSAVG: 3166800 849.148 82.5351 -110.436 76.1714 252.076 91.4148 -103.35 72.3988 -1127.4 ENERGY: 3166800 6288.5648 12144.8892 4981.8413 244.7710 -113651.8122 1342.0673 0.9870 0.0000 35180.0471 -53468.6444 308.2257 -88648.6915 -53282.3564 308.3626 -12049.4170 160.5462 455567.5239 -9.6638 -8.7244 SMD 3166900 -16.7595 -4.3377 -27.1807 0 -0 309.083 PRESSURE: 3166900 -11594.2 147.788 -133.193 147.788 -11873.9 -132.084 -144.445 -144.835 -13610.2 GPRESSURE: 3166900 832.409 170.949 -21.9322 101.999 383.177 -87.3051 -39.4443 -93.8621 -1246.33 PRESSAVG: 3166900 726.814 80.9951 4.68469 80.9951 288.861 -15.1451 -6.92351 -20.5267 -1081.1 GPRESSAVG: 3166900 732.566 82.0361 2.70268 70.3483 287.629 -14.9573 0.907492 -16.9723 -1090.54 ENERGY: 3166900 6321.1963 12059.8401 4990.9144 245.5691 -113446.3258 1357.9714 1.1207 0.0000 35019.7762 -53449.9376 306.8215 -88469.7138 -53266.9852 307.6205 -12359.4439 -10.2478 456272.7082 -21.8078 -23.4468 SMD 3167000 -16.6003 -4.40569 -26.6097 0 -0 110.373 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3167000 -11658.1 95.9509 141.61 95.9509 -11813.2 93.8368 137.044 79.0297 -13202.6 GPRESSURE: 3167000 705.283 167.688 215.826 241.157 475.57 89.8792 -69.1336 222.649 -1056.96 PRESSAVG: 3167000 795.955 100.132 -96.6568 100.132 335.647 66.098 -96.289 46.8836 -1074.91 GPRESSAVG: 3167000 799.242 101.416 -86.0246 116.608 332.813 67.5596 -105.85 43.2502 -1071.34 TIMING: 3167000 CPU: 43773.1, 0.0229262/step Wall: 43773.1, 0.0229262/step, 26.0595 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3167000 6419.8474 12280.2017 4964.9600 239.9539 -113369.7885 1142.8575 1.2944 0.0000 34966.6701 -53354.0035 306.3562 -88320.6736 -53164.7973 307.6225 -12224.6251 41.2979 455598.8235 18.8961 20.2384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3167000 WRITING COORDINATES TO DCD FILE AT STEP 3167000 WRITING COORDINATES TO RESTART FILE AT STEP 3167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3167000 FINISHED WRITING RESTART VELOCITIES SMD 3167100 -16.4366 -4.92314 -26.4589 0 -0 57.6335 PRESSURE: 3167100 -11792.4 443.78 333.867 443.78 -11961.9 189.785 326.129 175.052 -13543.3 GPRESSURE: 3167100 718.493 299.474 159.591 243.556 297.87 96.7531 228.327 138.436 -1262.16 PRESSAVG: 3167100 754.882 62.9238 121.545 62.9238 329.485 -56.5722 113.466 -69.4608 -1076.18 GPRESSAVG: 3167100 750.97 72.7074 114.575 55.8621 325.306 -65.8535 117.6 -77.5793 -1067.61 ENERGY: 3167100 6367.4788 12152.4131 5017.6779 253.3243 -113534.1363 1195.5279 2.5661 0.0000 35268.9050 -53276.2432 309.0042 -88545.1482 -53090.7423 308.0550 -12432.5539 -81.9315 455135.4650 2.7281 2.8874 SMD 3167200 -16.1929 -4.82489 -26.3904 0 -0 33.4892 PRESSURE: 3167200 -12020 -48.1398 474.386 -48.1398 -11962.1 219.121 473.202 209.157 -13359.7 GPRESSURE: 3167200 509.308 -67.482 464.341 -17.9259 177.599 32.5145 307.972 186.079 -1296.57 PRESSAVG: 3167200 780.03 83.8703 126.173 83.8703 361.444 54.6745 121.084 40.9003 -1110.8 GPRESSAVG: 3167200 777.968 78.3426 130.058 83.6444 359.443 55.7094 129.476 48.8967 -1116.8 ENERGY: 3167200 6375.5651 12141.3715 5020.3862 249.2054 -113237.3250 1058.5782 1.5651 0.0000 35000.3356 -53390.3179 306.6512 -88390.6535 -53205.8757 307.8987 -12447.2522 -203.2193 455270.7971 10.2258 6.8699 LDB: ============= START OF LOAD BALANCING ============== 43785.3 LDB: ============== END OF LOAD BALANCING =============== 43785.3 SMD 3167300 -16.2222 -4.76759 -26.6241 0 -0 114.315 PRESSURE: 3167300 -11658.1 -449.423 131.068 -449.423 -11823.8 264.521 126.374 249.64 -12985.7 GPRESSURE: 3167300 569.23 -317.061 55.5924 -172.979 226.535 117.155 -89.9845 108.669 -937.535 PRESSAVG: 3167300 768.143 14.5847 53.2431 14.5847 411.643 17.5777 49.7231 6.97756 -1123.31 GPRESSAVG: 3167300 763.368 18.0284 54.1299 22.7903 413.452 14.6476 41.4453 12.9957 -1121.32 ENERGY: 3167300 6327.2200 12108.9323 4967.6425 265.9754 -113069.2919 850.9795 1.7241 0.0000 35227.6699 -53319.1481 308.6429 -88546.8180 -53132.6985 307.8669 -12155.8676 -47.2568 455518.3027 18.8241 18.4989 LDB: ============= START OF LOAD BALANCING ============== 43787.6 LDB: TIME 43787.6 LOAD: AVG 1.51441 MAX 1.57315 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23148 LDB: TIME 43787.6 LOAD: AVG 1.51441 MAX 1.57315 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23148 LDB: ============== END OF LOAD BALANCING =============== 43787.6 SMD 3167400 -16.2834 -4.92166 -26.3321 0 -0 12.5558 PRESSURE: 3167400 -11506.6 13.7832 89.2403 13.7832 -12282.3 137.912 88.4537 124.152 -13169.2 GPRESSURE: 3167400 725.417 106.503 -4.75725 84.44 54.7522 -149.869 50.801 -37.8481 -850.95 PRESSAVG: 3167400 776.748 23.5705 31.1853 23.5705 269.074 66.8093 26.3146 50.6841 -1121.72 GPRESSAVG: 3167400 782.734 20.2832 25.5108 18.3296 271.718 67.6631 16.9195 45.872 -1122.44 ENERGY: 3167400 6349.9728 12173.4800 5048.7024 269.5687 -113097.3961 962.3932 1.5526 0.0000 34997.1513 -53294.5750 306.6233 -88291.7263 -53118.2974 307.8002 -12319.3782 -23.5938 454396.1368 -25.2991 -22.6609 SMD 3167500 -16.2806 -4.97245 -26.6608 0 -0 126.379 PRESSURE: 3167500 -11506 -116.289 113.982 -116.289 -12277.7 -21.1449 102.632 -40.1738 -13145.6 GPRESSURE: 3167500 781.752 -149.71 146.151 -177.825 281.832 -136.245 11.4887 207.842 -1076.42 PRESSAVG: 3167500 892.84 77.4766 26.5378 77.4766 202.121 -2.08308 16.903 -18.7235 -1048.39 GPRESSAVG: 3167500 898.585 77.2483 38.6088 75.2106 201.162 -0.0345534 20.1983 -15.1797 -1051.78 ENERGY: 3167500 6365.2984 12211.8732 5006.8455 246.3736 -113107.2417 883.4529 1.4300 0.0000 35262.8179 -53129.1503 308.9509 -88391.9681 -52950.2402 308.2250 -12309.7829 -4.2784 454663.3552 15.5234 15.9882 SMD 3167600 -16.1356 -4.82548 -26.4612 0 -0 56.6905 PRESSURE: 3167600 -11473.2 165.162 123.811 165.162 -12642.5 245.843 124.241 219.53 -12765.9 GPRESSURE: 3167600 875.75 146.242 -75.0454 158.635 233.845 342.98 66.674 144.948 -810.773 PRESSAVG: 3167600 830.725 -64.7134 73.4534 -64.7134 208.425 43.2038 68.5348 19.8098 -1051.98 GPRESSAVG: 3167600 825.469 -69.7485 72.6927 -72.6213 216.814 48.1722 63.7182 15.9583 -1049.28 ENERGY: 3167600 6472.6953 12208.9224 5007.6026 237.2552 -113358.9701 1168.7420 1.8870 0.0000 35137.2434 -53124.6222 307.8507 -88261.8655 -52942.4487 309.1707 -12293.8675 99.6076 454521.3032 -4.2777 -2.3316 SMD 3167700 -16.1363 -5.05479 -26.4134 0 -0 39.7359 PRESSURE: 3167700 -11522.2 97.0422 13.9132 97.0422 -12429.7 -115.917 10.2715 -124.865 -13180.7 GPRESSURE: 3167700 1037.97 140.238 -9.98554 98.4074 143.365 -84.5205 -191.83 -103.276 -1030.56 PRESSAVG: 3167700 849.549 -116.726 36.8858 -116.726 296.033 86.695 35.1996 70.2102 -1181.9 GPRESSAVG: 3167700 851.147 -112.021 34.9879 -111.235 289.086 88.2673 38.4876 76.8266 -1180.64 ENERGY: 3167700 6408.3419 12373.1300 4973.6690 225.5117 -113255.9676 1114.7018 0.8364 0.0000 35116.8612 -53042.9158 307.6721 -88159.7770 -52863.2419 309.4463 -12377.5596 50.2582 454850.8168 -12.1069 -13.4685 SMD 3167800 -16.3039 -4.95583 -26.407 0 -0 37.1883 PRESSURE: 3167800 -10804.8 -109.731 77.0608 -109.731 -11748.5 53.895 82.1349 55.0014 -12436 GPRESSURE: 3167800 1457.3 26.4669 63.9723 -39.9347 758.615 -1.49085 51.8647 95.2012 -564.466 PRESSAVG: 3167800 884.964 -17.9826 37.151 -17.9826 256.252 26.4371 36.6163 23.7064 -1136.1 GPRESSAVG: 3167800 884.524 -21.5681 36.4551 -8.89047 253.046 21.7178 41.0854 21.8155 -1143.75 ENERGY: 3167800 6406.1422 12207.1577 4993.8477 240.3171 -113457.7822 1266.0726 0.6941 0.0000 35360.5405 -52983.0104 309.8071 -88343.5509 -52806.3699 309.1358 -11663.0920 550.4843 454808.9547 1.7049 -2.0607 SMD 3167900 -16.7779 -4.68982 -26.3868 0 -0 29.7998 PRESSURE: 3167900 -11357.1 214.08 226 214.08 -11835.7 167.113 221.531 158.027 -13648.4 GPRESSURE: 3167900 742.107 158.066 86.4478 87.29 421.57 256.908 110.338 78.534 -1547.39 PRESSAVG: 3167900 852.245 19.1069 60.9671 19.1069 396.501 178.354 60.6059 172.057 -1149.24 GPRESSAVG: 3167900 848.224 13.8238 54.2003 14.0561 393.208 178.954 63.7855 163.891 -1142.64 ENERGY: 3167900 6414.2115 12279.0115 5044.8349 252.1373 -113549.5227 1266.2521 1.1822 0.0000 35396.3253 -52895.5678 310.1206 -88291.8932 -52709.2660 310.7566 -12280.4154 -127.9056 454889.9703 33.1671 32.9294 SMD 3168000 -16.4655 -5.01731 -25.9086 0 0 -136.648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3168000 -11029 16.601 176.698 16.601 -11323.7 -21.0617 176.036 -23.4374 -13141.4 GPRESSURE: 3168000 1049.6 -10.1871 54.5549 18.6641 712.092 122.547 89.9193 66.4679 -930.385 PRESSAVG: 3168000 814.975 103.635 162.96 103.635 247.994 -4.65988 160.964 -11.2196 -1094.04 GPRESSAVG: 3168000 814.041 104.162 167.213 101.694 256.296 -10.8192 158.785 -5.48053 -1094.03 TIMING: 3168000 CPU: 43796, 0.0229772/step Wall: 43796, 0.0229772/step, 26.111 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3168000 6339.3407 12347.8732 5044.8381 267.5354 -113541.3740 1301.3015 0.5482 0.0000 35273.9722 -52965.9646 309.0486 -88239.9368 -52786.1349 309.9794 -11831.3655 277.1038 454357.4707 -10.3563 -7.8982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3168000 WRITING COORDINATES TO DCD FILE AT STEP 3168000 WRITING COORDINATES TO RESTART FILE AT STEP 3168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3168000 FINISHED WRITING RESTART VELOCITIES SMD 3168100 -16.6218 -5.30107 -26.0515 0 0 -87.3538 PRESSURE: 3168100 -12117 321.651 -170.393 321.651 -12671 66.3042 -168.085 63.0461 -13518 GPRESSURE: 3168100 377.997 -13.3088 -107.454 -37.0479 -238.494 138.266 -271.09 13.1865 -1377.64 PRESSAVG: 3168100 838.44 59.7839 155.789 59.7839 336.995 47.2215 153.794 46.3058 -1143.31 GPRESSAVG: 3168100 842.016 71.3749 155.505 57.9987 339.609 59.4245 161.74 41.5267 -1140.34 ENERGY: 3168100 6406.1195 12422.7604 5083.3064 243.3971 -113407.6751 971.5431 0.1301 0.0000 35417.4206 -52862.9979 310.3054 -88280.4185 -52675.5898 309.9731 -12768.6550 -412.7139 454915.4201 10.7082 13.7611 SMD 3168200 -16.0642 -5.00827 -26.2495 0 0 -18.9397 PRESSURE: 3168200 -12057.7 89.1569 -53.3056 89.1569 -12363.3 -34.0236 -48.1331 -42.7902 -14323.1 GPRESSURE: 3168200 344.826 56.6052 -250.625 126.67 81.1196 39.2748 -104.764 152.026 -1811.84 PRESSAVG: 3168200 760.113 65.5976 118.797 65.5976 330.906 -0.375992 123.482 -7.58197 -1161.06 GPRESSAVG: 3168200 761.564 58.2072 122.345 67.8116 329.017 -5.10123 113.357 -1.16878 -1162.61 ENERGY: 3168200 6435.0258 12326.9170 4999.1446 249.7879 -113427.9084 1252.5874 0.8399 0.0000 35381.8638 -52781.7420 309.9939 -88163.6058 -52596.6391 310.4626 -12914.6935 -461.9639 455392.2028 -23.3466 -24.0111 SMD 3168300 -16.4043 -4.79238 -26.2977 0 0 -2.53457 PRESSURE: 3168300 -11149.7 74.4721 66.7849 74.4721 -12009.7 120.266 71.1703 119.352 -12738.7 GPRESSURE: 3168300 1079.84 46.2844 18.5218 113.093 567.163 49.1423 139.687 31.1537 -501.558 PRESSAVG: 3168300 820.375 9.52971 53.8496 9.52971 334.439 -44.7579 55.7632 -47.562 -1079.01 GPRESSAVG: 3168300 814.886 7.74011 47.6484 17.1527 335.246 -52.7288 53.6283 -35.0335 -1084.56 ENERGY: 3168300 6314.3248 12337.4119 5034.9578 250.7934 -113688.8483 1396.6307 0.9122 0.0000 35611.5674 -52742.2501 312.0064 -88353.8175 -52549.7558 310.7397 -11966.0255 381.8151 454174.1493 25.2673 21.8571 SMD 3168400 -16.6274 -4.96285 -26.2136 0 0 -32.0841 PRESSURE: 3168400 -11749.6 319.173 -142.314 319.173 -12332.9 107.562 -133.757 112.361 -13052.2 GPRESSURE: 3168400 439.299 125.795 -83.0014 316.056 99.0935 9.34036 -7.25943 -20.0353 -1029.25 PRESSAVG: 3168400 799.891 74.8308 -1.48352 74.8308 359.478 12.0593 6.49659 15.0124 -1155.84 GPRESSAVG: 3168400 800.32 83.071 0.830038 64.3558 344.076 17.5213 3.36608 -0.320044 -1153.76 ENERGY: 3168400 6477.0339 12324.0558 5045.7775 274.5881 -113273.4146 1184.2483 0.7432 0.0000 35285.0155 -52681.9524 309.1454 -87966.9679 -52495.1361 310.7670 -12378.2380 -163.6206 455775.9963 1.1762 -3.1208 SMD 3168500 -16.4123 -4.76606 -26.1293 0 0 -61.7462 PRESSURE: 3168500 -10617.6 174.172 159.751 174.172 -11304 339.198 155.312 331.592 -12993.5 GPRESSURE: 3168500 1258.77 76.886 259.727 88.5253 967.282 241.609 41.0918 255.411 -1033.21 PRESSAVG: 3168500 734.735 31.5005 95.6156 31.5005 389.716 28.8347 97.5144 24.717 -1120.31 GPRESSAVG: 3168500 731.391 30.9465 98.3465 34.7885 399.788 28.2959 100.271 28.0642 -1128.35 ENERGY: 3168500 6331.0190 12379.2881 5001.1809 241.6359 -113349.6503 1228.4400 0.7875 0.0000 35409.8093 -52757.4896 310.2387 -88167.2988 -52569.5066 310.7666 -11638.3849 397.6156 454291.8700 1.3813 0.9416 SMD 3168600 -16.4472 -4.94289 -26.0654 0 0 -84.2868 PRESSURE: 3168600 -11396.4 115.231 217.881 115.231 -11922.9 149.386 206.686 141.289 -13222.3 GPRESSURE: 3168600 447.847 -65.9783 292.874 98.0166 168.995 93.5999 250.146 122.195 -1353.02 PRESSAVG: 3168600 788.297 -13.3024 126.149 -13.3024 398.804 194.191 119.088 187.601 -1187.8 GPRESSAVG: 3168600 787.254 -19.127 124.808 -22.5302 391.968 195.148 124.443 187.279 -1173.01 ENERGY: 3168600 6399.8236 12380.7037 5007.5815 237.2948 -113184.7006 1091.1650 0.8399 0.0000 35355.9892 -52711.3028 309.7672 -88067.2921 -52524.2281 310.2302 -12180.5357 -245.3924 456174.3070 -0.2319 2.0705 SMD 3168700 -16.581 -4.8772 -26.4435 0 -0 46.7101 PRESSURE: 3168700 -11082 11.7157 86.3848 11.7157 -12111.6 197.923 64.2126 192.49 -13383 GPRESSURE: 3168700 937.683 -31.5069 -27.7402 -5.38215 464.1 171.524 -185.979 13.0324 -1221.36 PRESSAVG: 3168700 796.706 83.2722 71.0966 83.2722 390.258 88.632 56.131 81.689 -1235.21 GPRESSAVG: 3168700 810.591 82.1885 60.1819 86.8655 395.756 84.0537 44.8642 82.3335 -1238.38 ENERGY: 3168700 6450.6563 12253.3199 5052.9790 241.5797 -113668.0792 1438.8072 1.8266 0.0000 35457.2730 -52771.6374 310.6546 -88228.9104 -52586.3371 310.2927 -12192.1616 60.1401 456011.4042 -16.0807 -10.6777 SMD 3168800 -16.4418 -4.87608 -26.5094 0 -0 69.2662 PRESSURE: 3168800 -11813.8 -63.7878 49.4194 -63.7878 -11965 106.352 38.0805 110.907 -13346.3 GPRESSURE: 3168800 263.545 95.2183 171.704 177.39 443.59 59.8248 -33.7588 7.31746 -1134.18 PRESSAVG: 3168800 711.204 16.9811 113.318 16.9811 405.68 159.313 95.5081 161.667 -1120.88 GPRESSAVG: 3168800 704.989 23.4704 132.304 27.1525 402.471 170.36 91.6906 153.845 -1119.15 ENERGY: 3168800 6430.5165 12483.3286 4973.1333 259.7825 -113401.4127 1164.0024 0.6760 0.0000 35419.4103 -52670.5632 310.3228 -88089.9735 -52490.9296 310.4045 -12375.0253 -142.3489 456592.0476 -1.3332 -3.8970 SMD 3168900 -15.9069 -4.72825 -26.2039 0 0 -37.1919 PRESSURE: 3168900 -11456.9 -21.861 204.132 -21.861 -11920.5 96.2645 195.028 92.5285 -14165.8 GPRESSURE: 3168900 743.193 34.5276 23.0955 8.93409 29.5357 -37.9308 78.2719 84.7581 -1740.41 PRESSAVG: 3168900 811.516 -30.4179 100.579 -30.4179 433.212 -65.4803 90.2524 -68.2929 -1139.2 GPRESSAVG: 3168900 811.392 -29.1123 81.8531 -26.0409 429.995 -78.7872 105.17 -49.3577 -1143.49 ENERGY: 3168900 6379.4973 12305.9747 5048.9532 249.1159 -113256.8444 1075.1273 0.8785 0.0000 35497.8181 -52699.4794 311.0098 -88197.2975 -52514.5452 311.4751 -12514.4165 -322.5593 456143.5801 35.1774 32.6318 SMD 3169000 -15.7528 -4.52711 -26.5194 0 -0 72.036 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3169000 -10754.5 -123.389 136.964 -123.389 -11625.4 11.3025 123.714 -3.29564 -13546.7 GPRESSURE: 3169000 1183 40.3089 53.591 48.5988 233.162 189.288 31.7121 101.284 -1133.04 PRESSAVG: 3169000 873.696 38.3272 78.6827 38.3272 393.953 76.1667 67.3836 66.6421 -1256.74 GPRESSAVG: 3169000 867.342 27.7267 85.5849 32.971 399.016 77.9202 62.8193 55.0162 -1254.87 TIMING: 3169000 CPU: 43819, 0.0229893/step Wall: 43819, 0.0229893/step, 26.1183 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3169000 6386.9166 12324.7066 5058.6100 240.8288 -113102.3855 1074.9620 1.4044 0.0000 35405.4727 -52609.4845 310.2007 -88014.9572 -52423.9192 310.7487 -11975.5350 94.3746 456130.5377 3.6347 3.8302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3169000 WRITING COORDINATES TO DCD FILE AT STEP 3169000 WRITING COORDINATES TO RESTART FILE AT STEP 3169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3169000 FINISHED WRITING RESTART VELOCITIES SMD 3169100 -16.072 -4.84252 -26.0607 0 0 -87.6578 PRESSURE: 3169100 -11407.5 7.76451 131.965 7.76451 -11773.4 -16.1518 123.546 -29.9725 -13760.1 GPRESSURE: 3169100 745.43 -57.504 57.1515 47.5017 431.74 124.968 99.4598 11.2395 -1415.79 PRESSAVG: 3169100 765.559 -26.5493 23.8802 -26.5493 269.416 88.9543 10.6595 75.1729 -1126.03 GPRESSAVG: 3169100 773.416 -10.6501 22.1393 -36.2861 269.15 95.8782 14.0351 70.1218 -1127.27 ENERGY: 3169100 6405.1480 12423.4318 5014.7631 249.0109 -113530.8631 1286.1943 1.0484 0.0000 35463.0467 -52688.2199 310.7052 -88151.2666 -52503.4296 310.1012 -12313.6989 -79.5405 455957.1874 -30.3513 -28.2356 SMD 3169200 -15.9768 -4.89353 -26.486 0 -0 59.7374 PRESSURE: 3169200 -11651.3 167.559 -78.1546 167.559 -12025.1 13.4366 -83.0355 2.35661 -13776.6 GPRESSURE: 3169200 655.221 18.0208 -3.23152 -15.656 150.42 71.1278 -160.762 39.3055 -1336.91 PRESSAVG: 3169200 753.804 29.3686 50.7405 29.3686 254.375 55.8991 45.2122 43.7982 -991.034 GPRESSAVG: 3169200 752.338 26.2579 52.2327 26.3724 253.473 59.0097 37.7358 48.2456 -987.412 ENERGY: 3169200 6396.1290 12420.4686 5022.8734 236.1360 -113193.8610 1058.1696 0.7953 0.0000 35503.8342 -52555.4548 311.0625 -88059.2891 -52369.4944 311.1495 -12484.3294 -177.0900 455469.1768 5.7151 6.1329 SMD 3169300 -15.9016 -4.67838 -26.55 0 -0 81.6299 PRESSURE: 3169300 -12133.6 -143.152 135.832 -143.152 -12128.9 -60.4101 128.272 -55.2218 -13680.7 GPRESSURE: 3169300 495.803 -70.6988 3.83471 -156.158 195.073 -111.569 148.233 -138.177 -1395.28 PRESSAVG: 3169300 826.463 -80.0452 -4.11455 -80.0452 244.553 83.6611 -10.7305 80.3346 -1065.59 GPRESSAVG: 3169300 829.15 -81.741 -4.10554 -62.5111 250.275 81.79 2.62694 86.2064 -1066.59 ENERGY: 3169300 6432.8931 12309.0248 5019.5374 248.4533 -113220.5892 1030.7404 1.2762 0.0000 35572.6805 -52605.9835 311.6657 -88178.6640 -52418.9083 311.4404 -12647.7186 -234.8016 454326.7733 1.8096 4.2779 SMD 3169400 -15.7369 -4.49176 -26.1134 0 0 -70.3756 PRESSURE: 3169400 -11962.7 66.5819 297.505 66.5819 -12344.9 233.801 292.836 238.105 -13102.9 GPRESSURE: 3169400 682.195 9.33214 257.307 97.0885 65.7623 215.365 345.974 257.099 -1024.86 PRESSAVG: 3169400 815.32 -35.4528 35.8476 -35.4528 375.659 21.3185 30.8793 25.4144 -1140.3 GPRESSAVG: 3169400 812.63 -36.9029 35.4287 -48.823 373.332 26.7497 28.7463 2.2388 -1148.77 ENERGY: 3169400 6383.8425 12437.6435 5051.9376 249.3778 -113544.0967 1310.6442 1.5791 0.0000 35456.9773 -52652.0947 310.6520 -88109.0720 -52463.9999 311.6073 -12470.1611 -92.3019 454802.6314 16.8933 12.3977 SMD 3169500 -16.1685 -4.85913 -26.0555 0 0 -90.8332 PRESSURE: 3169500 -11223.3 -84.6443 447.403 -84.6443 -12401.8 139.063 442.667 148.755 -13670.4 GPRESSURE: 3169500 1118.69 -78.8698 435.418 -82.5296 -22.4362 49.0448 330.623 94.9367 -1494.81 PRESSAVG: 3169500 778.171 -8.60962 195.296 -8.60962 450.027 67.6274 193.384 77.0689 -1178.32 GPRESSAVG: 3169500 777.281 -12.9283 203.579 -10.927 440.315 45.6102 186.197 96.1969 -1174.19 ENERGY: 3169500 6472.9519 12294.8042 5067.6822 258.4698 -113242.9675 1106.3058 1.2196 0.0000 35314.7777 -52726.7562 309.4061 -88041.5339 -52538.5266 310.9499 -12431.8285 -132.8523 455075.4566 16.6271 14.4698 SMD 3169600 -16.1607 -4.71018 -25.9525 0 0 -126.969 PRESSURE: 3169600 -11506.2 -253.756 3.22559 -253.756 -11568.7 -56.2273 0.803044 -57.399 -12760.5 GPRESSURE: 3169600 1083.98 37.2144 94.7291 -48.0046 680.211 159.495 101.247 -14.1563 -691.212 PRESSAVG: 3169600 739.566 -42.0315 52.7807 -42.0315 409.039 36.6341 47.3401 39.5969 -1095.81 GPRESSAVG: 3169600 737.302 -43.3503 44.6328 -28.6703 411.722 53.4472 40.2282 38.0206 -1091.72 ENERGY: 3169600 6473.7412 12327.5128 5023.6851 263.8444 -113410.5515 1157.8364 0.4759 0.0000 35494.1831 -52669.2726 310.9780 -88163.4557 -52481.3002 311.2606 -11945.1297 357.6581 453602.1039 17.5973 19.1012 SMD 3169700 -16.205 -4.28812 -26.1829 0 0 -47.2901 PRESSURE: 3169700 -11588.7 -162.411 -301.666 -162.411 -11898 26.9003 -300.829 30.8154 -13262.7 GPRESSURE: 3169700 592.96 -180.248 71.7456 -12.9315 153.563 192.455 -241.683 10.3158 -1429.25 PRESSAVG: 3169700 691.075 -3.68907 28.7058 -3.68907 485.889 35.2285 26.8656 36.6436 -1213.57 GPRESSAVG: 3169700 692.66 0.839057 31.9793 -3.17683 483.432 37.4561 34.286 33.3429 -1216.39 ENERGY: 3169700 6411.1648 12362.9731 5075.0944 261.6102 -113182.9805 966.0854 1.2674 0.0000 35509.5584 -52595.2269 311.1127 -88104.7854 -52407.5045 311.1270 -12249.7816 -227.5742 454639.8353 -12.2010 -13.4319 SMD 3169800 -16.6553 -4.29552 -26.5395 0 -0 76.2631 PRESSURE: 3169800 -11255.4 -308.14 -58.6333 -308.14 -10813.7 153.791 -66.7573 166.808 -13328.6 GPRESSURE: 3169800 873.67 -189.51 -78.4753 -208.767 1015.86 16.7193 61.1175 52.1038 -1043.13 PRESSAVG: 3169800 825.021 -44.6172 18.8302 -44.6172 483.341 129.717 14.9971 140.422 -1234.1 GPRESSAVG: 3169800 828.498 -54.4021 26.7163 -43.9667 490.47 112.19 13.1659 142.976 -1232.62 ENERGY: 3169800 6449.9232 12376.7864 4983.3329 254.9843 -113298.9794 1152.7568 1.6182 0.0000 35406.8597 -52672.7179 310.2129 -88079.5777 -52491.3560 311.1053 -11799.2419 282.1330 453904.5314 24.7536 28.7843 SMD 3169900 -16.3055 -4.5279 -26.0864 0 0 -81.5089 PRESSURE: 3169900 -11970.2 -522.801 123.518 -522.801 -11810.2 -92.7138 113.357 -90.6605 -13682.3 GPRESSURE: 3169900 381.517 -341.155 58.4246 -187.886 111.129 -20.0345 30.9338 -85.5493 -1403.4 PRESSAVG: 3169900 648.818 -49.6054 95.1951 -49.6054 457.852 81.4503 86.8245 87.9045 -1183.06 GPRESSAVG: 3169900 649.251 -41.6107 76.8095 -56.4529 457.462 82.2703 91.2488 85.8376 -1184.39 ENERGY: 3169900 6368.4880 12277.4015 5029.9631 251.2145 -113074.4726 895.0689 2.1212 0.0000 35493.9382 -52756.2772 310.9758 -88250.2154 -52570.3661 311.1677 -12487.5541 -303.5835 454076.1937 -25.4625 -25.8908 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3170000 -16.4433 -4.74577 -26.2239 0 0 -34.0823 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3170000 -11924.5 3.8687 217.567 3.8687 -11409.5 -174.077 205.084 -176.013 -13038.5 GPRESSURE: 3170000 693.672 126.017 11.153 46.4614 540.897 -163.815 267.743 -272.292 -1061.37 PRESSAVG: 3170000 643.752 -49.0317 41.5336 -49.0317 460.585 -4.38038 29.4795 -1.98668 -1188.54 GPRESSAVG: 3170000 645.838 -47.736 48.457 -48.237 459.456 4.16309 22.3036 0.524291 -1193.16 TIMING: 3170000 CPU: 43842.1, 0.0230424/step Wall: 43842.1, 0.0230424/step, 26.1724 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170000 6324.3925 12335.4212 5076.8598 252.6756 -113056.9331 983.9820 1.4863 0.0000 35345.8525 -52736.2632 309.6784 -88082.1157 -52548.0033 310.4459 -12124.1770 57.7314 454450.8091 -28.0668 -29.2877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3170000 WRITING COORDINATES TO DCD FILE AT STEP 3170000 WRITING COORDINATES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART VELOCITIES SMD 3170100 -16.6366 -4.57651 -26.2196 0 0 -35.9218 PRESSURE: 3170100 -12104.2 -24.6316 194.031 -24.6316 -12084.4 327.243 186.572 335.078 -13345.7 GPRESSURE: 3170100 71.3798 131.137 330.903 -44.0391 35.1619 168.242 167.707 259.559 -1447.81 PRESSAVG: 3170100 576.163 14.3527 1.06923 14.3527 545.28 168.373 -5.75266 175.105 -1029.79 GPRESSAVG: 3170100 563.233 9.5022 5.13775 21.7076 545.209 172.169 -1.13457 164.798 -1028.61 ENERGY: 3170100 6436.3807 12337.0856 5097.3998 264.7872 -113179.9426 1032.5780 1.1304 0.0000 35316.5834 -52693.9975 309.4219 -88010.5809 -52504.4983 309.8385 -12511.4471 -447.0880 454893.7281 30.5499 26.6117 SMD 3170200 -16.2024 -4.58761 -26.2251 0 0 -34.3459 PRESSURE: 3170200 -11553 0.406262 -91.8981 0.406262 -11836.9 185.132 -105.761 195.076 -13472.9 GPRESSURE: 3170200 616.803 199.308 -89.3091 -24.9634 254.092 192.385 85.695 188.318 -1345.75 PRESSAVG: 3170200 498.662 72.1475 102.031 72.1475 478.12 52.4277 90.715 60.3686 -1047.62 GPRESSAVG: 3170200 501.542 72.2245 105.263 78.3011 480.176 55.8708 100.595 79.373 -1042.77 ENERGY: 3170200 6384.2094 12292.4431 5073.8331 246.5134 -112886.0638 952.1148 2.8429 0.0000 35288.9610 -52645.1462 309.1799 -87934.1072 -52460.6132 310.4518 -12287.5957 -158.2862 455151.0541 -23.6143 -20.3520 SMD 3170300 -16.265 -4.5218 -26.2699 0 0 -19.1467 PRESSURE: 3170300 -11608.4 131.615 626.505 131.615 -11586.1 117.708 617.048 125.941 -12937.9 GPRESSURE: 3170300 690.073 324.61 340.401 141.825 613.475 125.21 455.14 -26.0989 -828.663 PRESSAVG: 3170300 666.496 83.9942 126.835 83.9942 540.885 15.407 115.581 23.6597 -1156.25 GPRESSAVG: 3170300 672.954 78.413 121.486 72.6876 539.066 17.1286 106.601 12.0329 -1150.37 ENERGY: 3170300 6326.7655 12295.0222 5037.9838 234.4664 -113339.0776 1187.0055 2.2655 0.0000 35601.1456 -52654.4230 311.9151 -88255.5686 -52466.2727 310.6936 -12044.1678 158.2954 455380.1101 17.0446 20.5512 SMD 3170400 -16.2528 -4.30692 -26.7905 0 -0 161.359 PRESSURE: 3170400 -11684.8 19.434 128.356 19.434 -11614.5 -28.9548 118.972 -9.89253 -13182.4 GPRESSURE: 3170400 666.005 0.764045 192.538 24.8749 621.552 34.3788 209.874 -1.97481 -980.415 PRESSAVG: 3170400 653.449 -28.9975 161.659 -28.9975 462.163 65.6719 153.508 77.6509 -1133.78 GPRESSAVG: 3170400 657.182 -17.6346 159.553 -35.1637 456.37 58.5743 148.976 87.1954 -1143.61 ENERGY: 3170400 6299.7511 12365.6334 5008.1971 251.6170 -113377.5428 1253.6567 1.2861 0.0000 35528.3334 -52669.0681 311.2772 -88197.4015 -52477.7378 311.1791 -12160.5856 102.3809 454489.6328 -6.0570 -10.0180 SMD 3170500 -16.2392 -4.35984 -26.7085 0 -0 132.544 PRESSURE: 3170500 -11160.3 85.5053 252.406 85.5053 -11548 144.58 244.949 154.408 -13059.2 GPRESSURE: 3170500 1080.43 163.108 53.5099 11.025 656.93 -20.1008 216.189 125.766 -887.403 PRESSAVG: 3170500 684.039 107.626 189.185 107.626 562.159 127.192 179.038 142.527 -1226.91 GPRESSAVG: 3170500 683.273 114.742 182.306 113.217 575.859 130.218 185.97 127.136 -1224.31 ENERGY: 3170500 6405.5926 12093.3612 5041.0140 241.4267 -113419.8251 1393.5141 0.8915 0.0000 35648.6709 -52595.3542 312.3315 -88244.0251 -52416.8069 311.5147 -11922.5026 283.3204 453774.6069 6.4286 11.6074 SMD 3170600 -15.9813 -4.55002 -26.3605 0 -0 11.3017 PRESSURE: 3170600 -11099.5 253.434 707.611 253.434 -11809.4 -69.4306 702.655 -70.7309 -13404.9 GPRESSURE: 3170600 796.962 110.732 350.578 185.611 436.496 52.966 428.613 72.3264 -1134.01 PRESSAVG: 3170600 666.764 51.1341 178.863 51.1341 475.876 67.0835 172.674 73.8651 -1163.85 GPRESSAVG: 3170600 670.379 42.8693 187.17 40.4609 470.046 75.9028 167.995 76.33 -1167.05 ENERGY: 3170600 6446.9500 12214.8975 5019.0759 241.8979 -113130.0824 1123.9086 0.9447 0.0000 35396.0497 -52686.3581 310.1182 -88082.4079 -52504.7445 310.8242 -12104.6163 33.1476 455306.2968 -7.0709 -8.8735 SMD 3170700 -15.8085 -4.92805 -26.5724 0 -0 84.5499 PRESSURE: 3170700 -11451.9 240.089 369.327 240.089 -11824.1 -379.049 360.22 -381.609 -12862.8 GPRESSURE: 3170700 893.352 104.531 46.0364 15.9947 765.439 -262.564 73.9418 -97.9696 -621.229 PRESSAVG: 3170700 765.571 9.85851 202.396 9.85851 460.58 20.1049 196.7 17.0308 -1150.25 GPRESSAVG: 3170700 760.356 5.96718 199.049 11.3486 453.87 22.1627 206.042 28.5893 -1139.31 ENERGY: 3170700 6465.3146 12280.4195 4959.2064 246.1850 -113055.2013 1105.1121 1.4277 0.0000 35379.8720 -52617.6640 309.9764 -87997.5360 -52434.1414 310.9356 -12046.2512 345.8538 455001.3226 25.3013 24.9719 SMD 3170800 -15.8703 -4.70004 -26.4319 0 -0 35.386 PRESSURE: 3170800 -12245.2 -247.174 193.513 -247.174 -12378.3 -185.251 180.408 -177.775 -13088.2 GPRESSURE: 3170800 52.9672 -311.723 92.1748 -237.435 217.911 172.572 305.507 -9.80496 -1174.62 PRESSAVG: 3170800 645.653 16.2746 152.481 16.2746 468.573 -14.625 142.614 -10.5753 -1066.42 GPRESSAVG: 3170800 654.06 19.4694 151.117 19.2015 471.298 -15.6475 139.669 -16.5251 -1077.66 ENERGY: 3170800 6494.6091 12345.7853 5003.7401 263.0628 -113159.9059 1041.7042 1.5654 0.0000 35461.3858 -52548.0533 310.6906 -88009.4391 -52363.2285 311.0818 -12570.5515 -301.2468 455853.6741 15.9358 15.8994 SMD 3170900 -16.0351 -4.41367 -26.0691 0 0 -90.992 PRESSURE: 3170900 -11590.7 139.766 66.0872 139.766 -12106.3 -96.2739 53.3746 -83.4854 -12972.6 GPRESSURE: 3170900 707.894 -46.3638 109.798 -2.7598 392.201 -110.864 158.3 123.391 -909.177 PRESSAVG: 3170900 602.547 -71.1086 137.943 -71.1086 382.582 17.0399 125.052 27.3361 -1009.12 GPRESSAVG: 3170900 592.472 -63.6358 148.37 -58.0533 386.495 1.14138 125.913 39.0795 -1002.01 ENERGY: 3170900 6440.2318 12271.1288 4986.6087 244.1355 -113123.6938 1138.2731 1.8558 0.0000 35483.4509 -52558.0091 310.8839 -88041.4600 -52369.0356 311.1111 -12223.2203 63.6393 455815.4820 -7.9967 -7.6826 SMD 3171000 -16.3603 -4.71188 -26.0043 0 0 -113.83 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3171000 -11630.1 194.024 -6.76009 194.024 -12032.2 -240.231 -18.6537 -225.794 -12930.2 GPRESSURE: 3171000 1021.47 18.8654 -179.103 220.764 460.513 -42.2887 -44.7072 -131.841 -887.772 PRESSAVG: 3171000 644.154 6.45877 99.6949 6.45877 387.775 -56.2688 88.4039 -46.2138 -929.202 GPRESSAVG: 3171000 647.69 -7.91755 98.9427 -0.422989 391.045 -57.8234 80.168 -53.2764 -921.605 TIMING: 3171000 CPU: 43865.2, 0.0231/step Wall: 43865.2, 0.0231/step, 26.2313 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3171000 6440.2482 12200.2715 5022.9719 251.8626 -113437.1916 1214.3238 2.1513 0.0000 35679.1836 -52626.1788 312.5988 -88305.3625 -52441.9505 311.1551 -12197.4921 198.0700 455006.4643 34.2425 39.0431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3171000 WRITING COORDINATES TO DCD FILE AT STEP 3171000 WRITING COORDINATES TO RESTART FILE AT STEP 3171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3171000 FINISHED WRITING RESTART VELOCITIES SMD 3171100 -16.1328 -4.64607 -26.4699 0 -0 47.5536 PRESSURE: 3171100 -12041.2 -121.907 212.566 -121.907 -11833.2 21.9617 196.063 42.3207 -13300 GPRESSURE: 3171100 560.984 -39.5559 324.033 -50.2252 312.408 -32.7417 114.852 -45.873 -1195.6 PRESSAVG: 3171100 635.817 22.7871 110.564 22.7871 359.847 -90.1874 97.4603 -71.1267 -1081.15 GPRESSAVG: 3171100 640.766 31.2372 107.31 17.997 355.685 -78.247 109.571 -77.7134 -1090.79 ENERGY: 3171100 6399.1893 12271.5921 4990.2936 244.2414 -113439.9639 1273.9251 2.8930 0.0000 35633.0031 -52624.8264 312.1942 -88257.8295 -52440.0392 311.4389 -12391.4564 -107.4016 455830.2810 -28.4956 -31.4475 SMD 3171200 -16.3539 -4.65276 -25.9892 0 0 -119.774 PRESSURE: 3171200 -11939.9 24.5335 356.014 24.5335 -11899.3 350.811 349.838 366.732 -13728.4 GPRESSURE: 3171200 480.676 190.073 77.3507 63.5016 649.249 301.609 215.897 234.73 -1371.07 PRESSAVG: 3171200 600.806 -11.9476 166.663 -11.9476 496.686 46.8139 156.938 66.713 -1052.78 GPRESSAVG: 3171200 593.203 -15.6464 164.083 -7.98677 496.607 48.5667 154.165 70.3416 -1055.95 ENERGY: 3171200 6449.4822 12300.0091 5015.8557 252.3488 -113205.5320 1173.6636 2.4848 0.0000 35323.0175 -52688.6702 309.4783 -88011.6877 -52506.9216 311.5047 -12522.5252 -80.3815 456312.9889 14.9039 11.2853 LDB: ============= START OF LOAD BALANCING ============== 43877.4 LDB: ============== END OF LOAD BALANCING =============== 43877.4 SMD 3171300 -16.2451 -4.48111 -26.1238 0 0 -73.354 PRESSURE: 3171300 -11840.8 82.4422 -9.76437 82.4422 -12184.3 -136.374 -16.2365 -130.944 -13087.4 GPRESSURE: 3171300 428.079 -40.4086 87.8084 313.322 280.225 -85.1196 -42.3321 -39.4169 -1057.46 PRESSAVG: 3171300 708.487 -22.2817 213.317 -22.2817 507.783 -21.5168 206.322 -9.87847 -1140.34 GPRESSAVG: 3171300 699.073 -21.3842 211.718 -32.5017 501.957 -28.7875 202.894 -8.4837 -1135.61 ENERGY: 3171300 6460.7673 12262.4000 4983.0284 235.7138 -113449.8714 1392.2645 2.4136 0.0000 35397.4583 -52715.8255 310.1305 -88113.2839 -52535.7590 310.6176 -12370.8372 -116.3849 456366.0019 25.3093 21.8059 LDB: ============= START OF LOAD BALANCING ============== 43879.7 LDB: TIME 43879.7 LOAD: AVG 1.52123 MAX 1.55381 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23825 LDB: TIME 43879.7 LOAD: AVG 1.52123 MAX 1.55381 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23825 LDB: ============== END OF LOAD BALANCING =============== 43879.7 SMD 3171400 -16.1539 -4.51927 -25.877 0 0 -159.466 PRESSURE: 3171400 -11264.8 -167.936 467.816 -167.936 -11221 97.93 461.561 105.936 -12809 GPRESSURE: 3171400 794.512 -268.84 249.776 158.803 658.984 357.383 394.656 151.308 -835.784 PRESSAVG: 3171400 688.363 -5.10474 83.9214 -5.10474 349.57 18.1184 77.8745 24.6072 -1107.47 GPRESSAVG: 3171400 699.98 2.2825 86.4632 -0.0267091 346.019 25.1291 68.0854 20.6026 -1113.94 ENERGY: 3171400 6362.6117 12243.4824 5023.7856 260.4735 -113138.9061 1096.1791 2.0224 0.0000 35385.4337 -52764.9176 310.0252 -88150.3513 -52579.4695 310.1109 -11764.9283 205.9037 456083.1247 -23.1797 -22.6487 SMD 3171500 -16.1643 -4.46258 -26.135 0 0 -70.159 PRESSURE: 3171500 -11030.1 153.981 186.911 153.981 -11792.3 81.2391 179.26 81.0498 -13209.6 GPRESSURE: 3171500 850.301 115.824 404.991 48.2911 212.755 215.349 345.322 94.968 -1005.8 PRESSAVG: 3171500 731.382 -27.3212 185.734 -27.3212 330.493 41.5405 178.221 45.981 -1008.32 GPRESSAVG: 3171500 725.058 -23.9226 184.22 -29.544 333.376 44.8844 186.671 47.0167 -998.149 ENERGY: 3171500 6514.9605 12250.7262 5031.0779 262.4584 -113168.3947 1090.2087 2.2455 0.0000 35153.7103 -52863.0072 307.9949 -88016.7175 -52671.2500 309.7169 -12010.6740 19.0846 455354.7661 17.8529 20.0954 SMD 3171600 -16.2153 -4.55273 -26.4257 0 -0 30.4805 PRESSURE: 3171600 -11641.8 113.342 87.9957 113.342 -11598.8 325.752 73.0732 322.542 -12944.8 GPRESSURE: 3171600 535.338 139.316 117.716 0.806893 426.736 215.741 202.072 261.932 -940.177 PRESSAVG: 3171600 717.035 33.049 186.121 33.049 452.74 -11.9222 174.206 -11.7559 -1133.99 GPRESSAVG: 3171600 727.21 30.0465 190.227 32.623 464.845 -18.6775 182.075 -22.6867 -1137.78 ENERGY: 3171600 6506.7118 12139.7651 5050.2162 255.9199 -113498.4041 1270.3566 2.7870 0.0000 35389.2352 -52883.4124 310.0585 -88272.6476 -52694.0735 309.9174 -12061.7877 7.2991 454561.9252 11.9269 18.0931 SMD 3171700 -16.047 -4.13741 -26.3103 0 0 -9.96584 PRESSURE: 3171700 -11020.8 -247.594 253.226 -247.594 -11195.3 149.476 244.75 155.809 -13394.3 GPRESSURE: 3171700 1005.2 -45.9843 93.9337 -54.4609 703.904 155.15 156.256 79.5356 -1071.9 PRESSAVG: 3171700 819.308 26.556 222.808 26.556 400.852 60.2926 208.797 62.2916 -1232.4 GPRESSAVG: 3171700 818.043 22.3827 220.357 31.8719 399.747 56.5921 202.309 71.4681 -1227.29 ENERGY: 3171700 6430.3501 12218.1596 4985.3423 257.8775 -113445.5726 1222.3209 1.2537 0.0000 35418.3574 -52911.9111 310.3136 -88330.2686 -52723.9419 310.3471 -11870.1087 212.4025 454749.6087 -4.0796 -3.1652 SMD 3171800 -15.9946 -4.21471 -26.0183 0 0 -111.76 PRESSURE: 3171800 -11530.8 -100.283 329.514 -100.283 -11906 38.9269 323.06 41.7829 -13637.4 GPRESSURE: 3171800 906.759 -118.75 136.345 -15.1669 301.638 72.1616 338.718 49.2011 -1347.08 PRESSAVG: 3171800 653.009 -83.8446 149.7 -83.8446 396.562 80.8046 141.665 85.984 -1017.43 GPRESSAVG: 3171800 649.227 -86.3146 153.736 -87.9667 400.248 80.8586 139.331 86.4651 -1023.51 ENERGY: 3171800 6401.6747 12146.5335 4979.9342 256.3860 -113074.4183 1076.1366 0.8362 0.0000 35319.7609 -52893.1561 309.4498 -88212.9170 -52701.4472 309.6896 -12358.0982 -46.2262 455738.0508 10.7148 8.6552 SMD 3171900 -15.8519 -4.46487 -26.4291 0 -0 30.5976 PRESSURE: 3171900 -11354.2 38.184 101.155 38.184 -11140.3 -313.103 89.433 -309.558 -13159.6 GPRESSURE: 3171900 1063.7 75.1943 -45.1189 203.884 785.533 -92.5187 -146.333 -24.2249 -1081.28 PRESSAVG: 3171900 808.905 80.1826 145.803 80.1826 435.51 69.8455 136.673 73.7331 -1271.23 GPRESSAVG: 3171900 808.155 78.4993 134.741 81.6143 426.586 74.7959 135.486 77.6835 -1270.79 ENERGY: 3171900 6431.5557 12231.0260 4992.8812 265.9623 -113611.9031 1444.6591 1.1285 0.0000 35384.2807 -52860.4096 310.0151 -88244.6903 -52663.1020 309.9359 -11884.7114 255.9847 454664.5951 -8.9385 -12.0156 SMD 3172000 -15.753 -4.10737 -26.3905 0 -0 16.833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3172000 -11562.7 33.9893 145.355 33.9893 -11878.2 -208.543 134.774 -211.185 -13725.6 GPRESSURE: 3172000 693.254 109.163 19.4323 -29.8415 407.771 -55.1553 29.6553 23.3013 -1554.01 PRESSAVG: 3172000 756.507 -76.8113 127.419 -76.8113 376.544 -0.483015 114.674 0.406912 -1139.58 GPRESSAVG: 3172000 759.571 -75.3895 130.994 -83.597 386.136 -0.259706 106.739 1.93152 -1138.02 TIMING: 3172000 CPU: 43888.1, 0.0229186/step Wall: 43888.1, 0.0229186/step, 26.019 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3172000 6362.0651 12202.0509 5002.5620 244.5961 -113345.3345 1268.7673 2.2357 0.0000 35360.3286 -52902.7289 309.8052 -88263.0574 -52714.7269 310.2774 -12388.8247 -150.9964 455736.7287 -2.1764 2.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3172000 WRITING COORDINATES TO DCD FILE AT STEP 3172000 WRITING COORDINATES TO RESTART FILE AT STEP 3172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3172000 FINISHED WRITING RESTART VELOCITIES SMD 3172100 -16.1219 -4.22703 -26.3768 0 -0 11.7427 PRESSURE: 3172100 -11250.7 209.487 399.009 209.487 -11356.7 -227.568 393.551 -224.71 -12730.6 GPRESSURE: 3172100 1099.85 134.209 371.988 158.171 952.094 -265.086 399.872 -236.45 -556.309 PRESSAVG: 3172100 730.796 119.266 205.554 119.266 370.402 72.9244 195.461 75.505 -1071.5 GPRESSAVG: 3172100 734.615 121.06 203.558 132.832 368.164 67.3958 201.654 66.1653 -1066.39 ENERGY: 3172100 6405.9268 12218.5165 4957.3953 269.3707 -113618.5283 1373.8515 0.8150 0.0000 35435.3669 -52957.2855 310.4626 -88392.6525 -52767.3770 310.1034 -11779.3359 498.5433 454855.3551 9.8980 12.1282 SMD 3172200 -15.406 -4.51385 -26.8615 0 -0 179.77 PRESSURE: 3172200 -11683.5 182.999 60.3771 182.999 -11783.8 154.574 62.4715 160.172 -13690.3 GPRESSURE: 3172200 788.367 57.6747 79.4018 13.1398 606.689 185.467 -91.5516 99.0538 -1289.93 PRESSAVG: 3172200 660.576 16.6778 47.8437 16.6778 522.172 32.8157 47.972 36.4044 -1146.44 GPRESSAVG: 3172200 656.684 10.0939 51.0705 12.6057 525.425 37.0781 46.8223 47.2307 -1147.78 ENERGY: 3172200 6497.6742 12343.7243 5000.0905 260.3664 -113485.3942 1268.6610 1.4219 0.0000 35179.5593 -52933.8965 308.2214 -88113.4558 -52753.1434 310.0749 -12385.8743 35.0425 455351.4683 12.1019 11.4436 SMD 3172300 -15.1358 -4.55068 -26.914 0 -0 197.66 PRESSURE: 3172300 -11353.1 366.898 385.992 366.898 -12505.2 -285.218 391.528 -284.503 -13853.6 GPRESSURE: 3172300 942.213 294.142 307.189 445.128 42.4293 -178.643 370.539 -85.8447 -1475.23 PRESSAVG: 3172300 791.349 120.815 143.676 120.815 413.922 -9.47876 148.619 -3.62664 -1237.82 GPRESSAVG: 3172300 805.262 123.291 145.242 117.772 399.828 -17.5007 147.77 -4.6949 -1242.48 ENERGY: 3172300 6563.8330 12229.1708 4981.9211 255.2565 -113381.4417 1121.3322 1.1158 0.0000 35245.1270 -52983.6853 308.7959 -88228.8123 -52797.0209 309.7224 -12570.6347 -163.5275 455177.2087 -10.8494 -12.4629 SMD 3172400 -14.9258 -4.54164 -26.6074 0 -0 90.8052 PRESSURE: 3172400 -11414 63.7357 105.85 63.7357 -11930.1 -73.9778 105.893 -69.5574 -13017.2 GPRESSURE: 3172400 1062.08 151.64 94.9536 124.196 371.909 -175.815 69.8639 100.272 -720.687 PRESSAVG: 3172400 876.397 137.595 61.6164 137.595 281.462 18.6557 62.5139 20.7169 -1181.74 GPRESSAVG: 3172400 867.765 138.141 57.1125 146.053 283.355 16.9614 76.0179 16.2476 -1183.75 ENERGY: 3172400 6294.9416 12230.9662 4965.6484 243.8579 -113429.3386 1280.7271 1.1780 0.0000 35437.5846 -52974.4349 310.4821 -88412.0195 -52778.2745 309.4801 -12120.4381 237.7670 455186.7183 -7.9608 -10.8773 SMD 3172500 -14.8293 -4.64598 -26.1254 0 0 -76.9739 PRESSURE: 3172500 -11789.5 268.276 94.1524 268.276 -11919.7 71.9529 98.6199 76.1735 -13482.1 GPRESSURE: 3172500 568.246 213.492 141.192 247.199 383.559 45.4106 -136.38 -81.3263 -1291.77 PRESSAVG: 3172500 799.895 158.025 60.1711 158.025 314.943 108.705 64.4835 112.951 -1088.29 GPRESSAVG: 3172500 795.998 158.349 76.1798 154.331 321.887 112.904 55.0507 120.457 -1085.25 ENERGY: 3172500 6404.3113 12156.7725 4970.7701 279.0371 -113394.7870 1191.0015 1.8326 0.0000 35395.3148 -52995.7472 310.1117 -88391.0620 -52805.2034 310.0976 -12397.1316 -113.3200 455264.6153 8.8481 10.8786 SMD 3172600 -14.861 -4.87843 -26.2205 0 0 -44.283 PRESSURE: 3172600 -11552.6 -318.109 122.112 -318.109 -11227.2 -196.287 123.173 -185.74 -12810.9 GPRESSURE: 3172600 722.199 -261.794 110.335 -257.456 931.744 117.583 220.803 -153.349 -739.608 PRESSAVG: 3172600 706.517 22.8966 48.6922 22.8966 461.469 57.8187 51.1511 65.3368 -1155.35 GPRESSAVG: 3172600 699.02 33.2488 28.734 13.2338 454.609 62.0901 45.9081 62.6844 -1149.59 ENERGY: 3172600 6519.1055 12182.8205 4971.1790 254.4102 -113341.6307 1184.4930 3.0076 0.0000 35243.1548 -52983.4601 308.7786 -88226.6149 -52798.5568 309.6913 -11863.5882 304.7781 455097.1208 4.2121 1.3476 SMD 3172700 -15.1939 -4.61078 -25.7813 0 0 -197.214 PRESSURE: 3172700 -11844.7 -472.041 156.586 -472.041 -12309.6 139.075 159.482 153.64 -13641.7 GPRESSURE: 3172700 531.305 -298.23 137.959 -353.823 -128.439 48.6607 159.166 85.2116 -1773.07 PRESSAVG: 3172700 796.649 -16.9457 -0.639447 -16.9457 349.194 53.5295 -1.54863 67.1682 -1057.17 GPRESSAVG: 3172700 800.123 -28.0914 12.6806 -6.82688 347.402 52.827 -0.655289 68.542 -1062.24 ENERGY: 3172700 6453.4647 12240.5357 4923.3545 242.2018 -113104.8727 828.9255 1.5023 0.0000 35502.7682 -52912.1199 311.0532 -88414.8882 -52719.0220 310.0892 -12598.6353 -456.7358 455708.4529 29.5583 28.4267 SMD 3172800 -15.7132 -4.62111 -26.3175 0 0 -11.279 PRESSURE: 3172800 -11119.2 253.984 81.0779 253.984 -11405.1 297.305 75.5381 314.459 -13443 GPRESSURE: 3172800 1002.22 17.1909 -45.5919 93.8832 710.928 202.599 48.9269 173.951 -1258.25 PRESSAVG: 3172800 794.501 29.2856 51.6557 29.2856 321.427 200.088 49.558 218.757 -1198.81 GPRESSAVG: 3172800 800.751 33.2975 45.4312 23.0567 320.993 204.233 44.1008 214.079 -1197.88 ENERGY: 3172800 6389.5555 12145.6716 4974.6466 241.2084 -113155.1089 938.7910 1.8235 0.0000 35434.8130 -53028.5993 310.4578 -88463.4123 -52845.9672 309.9409 -11989.0997 151.6329 455520.4719 -27.6280 -25.3789 SMD 3172900 -16.1911 -4.58968 -26.1508 0 0 -69.5406 PRESSURE: 3172900 -10878.2 130.898 -105.888 130.898 -10941.4 525.005 -104.399 522.506 -13331.8 GPRESSURE: 3172900 1269.37 96.8418 30.8387 126.77 888.155 314.869 30.4996 349.272 -1101.08 PRESSAVG: 3172900 805.183 48.3717 28.4703 48.3717 534.027 76.6425 23.8158 83.1112 -1328.13 GPRESSAVG: 3172900 805.307 49.9483 33.8332 50.6437 535.028 69.3482 33.7407 80.4761 -1323 ENERGY: 3172900 6417.7577 12211.2880 5011.5273 258.3300 -113403.6277 1125.6853 0.9440 0.0000 35431.8292 -52946.2661 310.4317 -88378.0953 -52756.3003 310.3348 -11717.1454 352.1502 454331.6155 3.6932 5.7786 SMD 3173000 -15.4364 -4.91406 -26.1653 0 0 -64.8484 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3173000 -11593.1 -192.019 340.361 -192.019 -12096.6 -19.393 342.969 -23.6749 -13871.3 GPRESSURE: 3173000 608.691 -208.86 292.603 -47.5098 -20.6717 77.679 247.141 -20.3489 -1680.16 PRESSAVG: 3173000 766.341 -57.5436 95.9953 -57.5436 510.567 97.1872 96.7719 94.5574 -1333.83 GPRESSAVG: 3173000 758.473 -65.3016 83.1954 -56.7451 506.641 103.038 106.852 103.763 -1327.92 TIMING: 3173000 CPU: 43911.2, 0.0230562/step Wall: 43911.2, 0.0230562/step, 26.1688 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3173000 6561.1522 12144.8276 5029.7178 214.2167 -113269.6786 984.3470 0.5329 0.0000 35408.5670 -52926.3174 310.2278 -88334.8844 -52738.3146 310.4375 -12520.3397 -364.0473 455163.4622 -18.9725 -20.9340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3173000 WRITING COORDINATES TO DCD FILE AT STEP 3173000 WRITING COORDINATES TO RESTART FILE AT STEP 3173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3173000 FINISHED WRITING RESTART VELOCITIES SMD 3173100 -15.4798 -5.08654 -25.9728 0 0 -132.067 PRESSURE: 3173100 -11390.8 27.9183 260.028 27.9183 -11602.4 -102.042 261.081 -101.954 -13188.7 GPRESSURE: 3173100 615.984 268.633 141.732 124.836 428.817 -21.3843 230.723 44.3993 -1104.81 PRESSAVG: 3173100 797.3 20.5098 84.3028 20.5098 327.29 82.7923 84.936 82.6673 -1156.15 GPRESSAVG: 3173100 803.28 23.1817 86.4591 23.715 332.103 73.7454 62.1764 84.6373 -1165.71 ENERGY: 3173100 6529.9822 12251.4833 5032.9750 233.9312 -113170.5848 921.5128 0.2689 0.0000 35332.9185 -52867.5129 309.5651 -88200.4314 -52680.5341 309.8419 -12060.6302 -20.0024 455638.9616 -10.5216 -10.1104 SMD 3173200 -15.335 -4.85251 -26.1964 0 0 -54.7426 PRESSURE: 3173200 -11479.2 -318.278 344.027 -318.278 -11521 -238.572 343.755 -233.821 -13315.7 GPRESSURE: 3173200 547.205 -126.238 134.286 -107.554 630.016 13.4092 250.565 7.33167 -1325.41 PRESSAVG: 3173200 788.627 103.391 36.3281 103.391 475.77 -45.7995 37.1762 -45.6427 -1209.94 GPRESSAVG: 3173200 779.371 104.736 45.5257 102.64 482.291 -34.4349 53.7599 -54.2109 -1204.6 ENERGY: 3173200 6536.2857 12197.2613 5010.9125 240.1716 -113352.6240 1165.5148 1.1042 0.0000 35278.2796 -52923.0944 309.0863 -88201.3740 -52733.9484 310.5805 -12105.2937 -49.3955 455296.8054 18.1517 19.0200 SMD 3173300 -15.3941 -4.6625 -26.1811 0 0 -60.4284 PRESSURE: 3173300 -10615.4 70.1992 -268.97 70.1992 -11827.9 43.2123 -270.888 39.2547 -12748.6 GPRESSURE: 3173300 1275.68 -148.547 -115.618 79.1629 640.568 107.398 -187.213 6.80317 -722.639 PRESSAVG: 3173300 757.497 -72.1843 33.6137 -72.1843 365.974 -38.5263 33.9032 -40.8967 -1161.29 GPRESSAVG: 3173300 767.354 -75.9281 36.4827 -77.0115 365.547 -37.4608 28.8692 -47.7225 -1157.48 ENERGY: 3173300 6453.9784 12212.9422 4963.7392 239.5750 -113515.2775 1480.5413 0.6399 0.0000 35196.3700 -52967.4915 308.3687 -88163.8615 -52784.6157 309.9465 -11730.6572 397.8678 455463.5872 -12.6055 -8.1924 SMD 3173400 -15.734 -5.0009 -26.3607 0 -0 1.63334 PRESSURE: 3173400 -11039.7 131.05 247.803 131.05 -12004.4 145.427 249.253 153.076 -13210.9 GPRESSURE: 3173400 1097.9 -15.8978 165.69 192.479 572.484 423.752 107.285 11.4556 -1058.98 PRESSAVG: 3173400 844.778 32.6532 -8.33126 32.6532 367.003 -10.6269 -9.24813 -8.43913 -1228.8 GPRESSAVG: 3173400 852.161 33.3245 -18.701 32.1717 365.426 -14.8237 -9.30156 0.500048 -1237.84 ENERGY: 3173400 6428.0677 12093.8933 5021.9877 245.5992 -113482.9446 1404.4548 0.9799 0.0000 35356.6602 -52931.3016 309.7731 -88287.9618 -52740.8291 309.4346 -12084.9939 203.8015 455800.7563 -5.6720 -6.7518 SMD 3173500 -15.5163 -4.99251 -26.0716 0 0 -99.1454 PRESSURE: 3173500 -11491.5 -376.935 -57.5199 -376.935 -12662.2 -0.0957281 -51.6155 1.38835 -13873.6 GPRESSURE: 3173500 651.348 -224.68 -107.104 -201.064 -242.439 70.0303 55.6993 37.5025 -1884.18 PRESSAVG: 3173500 1006.07 32.053 -34.3525 32.053 252.786 -117.277 -29.4678 -113.131 -1220.08 GPRESSAVG: 3173500 999.849 26.9167 -34.6436 46.0882 247.635 -125.409 -26.9449 -114.923 -1221.97 ENERGY: 3173500 6352.9957 12272.6427 4966.0655 239.8410 -113101.7235 1152.3996 0.8559 0.0000 35160.2427 -52956.6804 308.0522 -88116.9231 -52769.3273 309.0880 -12675.7853 -491.7580 456768.4190 12.9260 8.5049 SMD 3173600 -15.2049 -4.89224 -25.8059 0 0 -191.809 PRESSURE: 3173600 -11256.1 -144.766 91.0192 -144.766 -12467.3 -22.9789 92.3582 -17.0537 -12364.5 GPRESSURE: 3173600 1075.89 56.6767 190.18 57.0616 142.094 74.7736 -27.0227 90.5849 -445.986 PRESSAVG: 3173600 845.564 -40.5537 40.7469 -40.5537 252.113 -71.6649 44.6513 -72.1306 -1178 GPRESSAVG: 3173600 843.654 -40.1127 50.376 -44.5426 258.728 -57.9106 46.8871 -65.3339 -1177.63 ENERGY: 3173600 6393.8318 12249.2806 4989.0842 242.5870 -113700.1489 1394.9794 0.7828 0.0000 35405.6737 -53023.9293 310.2025 -88429.6030 -52837.1262 309.6326 -12029.3268 257.3322 455041.9443 -26.7731 -25.0833 SMD 3173700 -15.3614 -4.95797 -25.8129 0 0 -189.711 PRESSURE: 3173700 -11456.6 -262.001 248.659 -262.001 -12211.5 43.3979 254.869 51.7601 -13103.7 GPRESSURE: 3173700 553.221 -162.067 316.797 -119.135 244.001 -110.346 122.953 164.572 -1312.91 PRESSAVG: 3173700 821.994 -24.9952 62.9099 -24.9952 264.438 14.0886 66.0784 17.828 -1117.88 GPRESSAVG: 3173700 817.213 -14.3878 63.3319 -33.8464 266.416 9.95278 68.8029 17.5469 -1120.51 ENERGY: 3173700 6461.1327 12264.0710 4942.0031 238.3906 -113282.6393 1158.5147 1.1728 0.0000 35209.2427 -53008.1117 308.4815 -88217.3544 -52819.1578 309.2320 -12257.2976 -171.8950 455731.4763 -10.4810 -12.2929 SMD 3173800 -15.5424 -4.81037 -26.0774 0 0 -98.18 PRESSURE: 3173800 -11524.9 17.4029 162.028 17.4029 -11976.1 -46.2693 173.473 -40.1358 -13294.7 GPRESSURE: 3173800 520.041 -18.1613 180.241 183.507 261.014 159.782 58.9762 54.5637 -1308.14 PRESSAVG: 3173800 856.641 77.3524 102.243 77.3524 297.874 -48.4923 109.969 -43.5746 -1128.12 GPRESSAVG: 3173800 861.001 72.2144 98.5725 76.6855 291.318 -51.5066 107.618 -46.7809 -1126.08 ENERGY: 3173800 6409.4228 12089.1196 5058.3960 259.9432 -113180.6868 978.9212 2.5880 0.0000 35359.0023 -53023.2937 309.7936 -88382.2960 -52834.1008 309.1524 -12265.2306 -175.6933 455777.4979 8.7996 8.7468 SMD 3173900 -15.8016 -4.5457 -26.6237 0 -0 91.2601 PRESSURE: 3173900 -11175.8 -2.72129 13.5754 -2.72129 -12223.6 -70.2658 23.5212 -58.9569 -13160.5 GPRESSURE: 3173900 838.746 2.66211 50.5077 -59.0501 -24.5629 -110.023 -117.915 -107.378 -893.98 PRESSAVG: 3173900 938.285 -52.475 57.5013 -52.475 190.864 22.3219 66.8618 31.038 -1150.45 GPRESSAVG: 3173900 945.638 -52.1181 53.704 -50.0157 186.709 16.6515 64.0083 25.7117 -1134.27 ENERGY: 3173900 6550.2171 12200.9718 5002.7932 245.7902 -113457.9447 1253.7846 1.2825 0.0000 35072.3074 -53130.7980 307.2817 -88203.1054 -52944.3246 308.8460 -12186.6630 -26.5990 454822.6704 -7.1003 -0.6405 SMD 3174000 -16.0399 -4.25447 -26.4526 0 -0 31.4636 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3174000 -11010.7 310.462 255.034 310.462 -12037.9 -96.0993 264.527 -84.9585 -12746.9 GPRESSURE: 3174000 1036.97 145.926 70.153 375.031 396.396 -141.559 33.4208 -137.578 -539.959 PRESSAVG: 3174000 872.349 -57.0291 78.2342 -57.0291 239.251 -48.7261 88.7444 -38.1246 -1090.09 GPRESSAVG: 3174000 883.548 -58.5797 87.026 -60.423 237.166 -48.1131 86.838 -38.8364 -1109.69 TIMING: 3174000 CPU: 43934.1, 0.0229307/step Wall: 43934.1, 0.0229307/step, 26.0199 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3174000 6462.8904 12152.6771 5018.8566 244.5639 -113566.3802 1326.9883 1.4648 0.0000 35240.2115 -53118.7276 308.7528 -88358.9391 -52935.1237 309.2312 -11931.8237 297.8022 454719.3793 7.1686 3.6750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3174000 WRITING COORDINATES TO DCD FILE AT STEP 3174000 WRITING COORDINATES TO RESTART FILE AT STEP 3174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3174000 FINISHED WRITING RESTART VELOCITIES SMD 3174100 -15.9857 -4.45687 -26.5607 0 -0 68.6814 PRESSURE: 3174100 -11504.6 -319.283 151.506 -319.283 -12098.5 76.0624 160.045 84.6864 -13595 GPRESSURE: 3174100 589.988 -156.217 125.389 -282.339 222.793 144.511 -12.0417 -2.86775 -1212.71 PRESSAVG: 3174100 856.471 -35.6629 106.831 -35.6629 223.053 -28.0249 114.851 -17.2012 -1050.95 GPRESSAVG: 3174100 844.367 -32.181 95.0121 -34.7956 229.211 -19.6504 123.119 -22.871 -1053.53 ENERGY: 3174100 6477.9943 12260.9260 5050.7264 245.8080 -113574.1844 1152.1683 2.2027 0.0000 35265.3728 -53118.9859 308.9733 -88384.3587 -52928.4911 309.1931 -12399.3551 -133.3105 455910.5436 9.5249 6.6810 SMD 3174200 -15.6874 -4.71293 -26.27 0 0 -32.6608 PRESSURE: 3174200 -11589.5 -17.1577 216.918 -17.1577 -12064.1 -39.3465 220.416 -28.4018 -13707.6 GPRESSURE: 3174200 507.364 -61.4555 95.0055 68.2021 43.187 102.552 194.539 59.9233 -1366.7 PRESSAVG: 3174200 756.155 -142.841 161.586 -142.841 264.511 -23.1457 167.441 -15.0464 -1067.47 GPRESSAVG: 3174200 758.381 -148.143 164.118 -143.224 265.635 -28.1597 165.006 -10.8519 -1063.35 ENERGY: 3174200 6441.3653 12237.8419 5005.7232 243.5736 -113254.4715 1009.1207 1.5063 0.0000 35147.4582 -53167.8823 307.9402 -88315.3406 -52982.8076 309.1928 -12453.7286 -272.0484 455713.9123 -15.6021 -13.1121 SMD 3174300 -15.2618 -4.50103 -26.2356 0 0 -44.9567 PRESSURE: 3174300 -11330.9 311.452 117.543 311.452 -11492.1 -162.086 122.61 -150.049 -13139.6 GPRESSURE: 3174300 713.388 63.8008 20.6497 151.019 689.316 -104.953 77.2568 -45.1746 -870.312 PRESSAVG: 3174300 765.18 -44.7584 155.015 -44.7584 308.573 -5.81949 160.117 8.70512 -1053.85 GPRESSAVG: 3174300 770.4 -39.0594 160.408 -53.0763 314.367 1.6165 153.406 9.10695 -1055.36 ENERGY: 3174300 6364.2985 12245.4854 4979.0145 232.1383 -113466.2275 1189.0314 0.9900 0.0000 35361.9541 -53093.3152 309.8194 -88455.2693 -52903.4708 309.5705 -11987.5564 177.4637 455360.7564 6.6339 9.8013 SMD 3174400 -15.4864 -4.79358 -26.5214 0 -0 53.9683 PRESSURE: 3174400 -10997.3 89.4421 137.465 89.4421 -12075.6 -345.746 147.252 -339.031 -13318 GPRESSURE: 3174400 1182.57 -100.39 -29.6688 -22.0792 287.74 -103.817 102.924 -198.141 -919.918 PRESSAVG: 3174400 778.314 -27.0779 149.259 -27.0779 335.143 -3.52451 157.541 8.94029 -1169.1 GPRESSAVG: 3174400 771.484 -32.6119 139.633 -20.4832 328.455 -12.5528 172.487 21.423 -1158.35 ENERGY: 3174400 6477.1622 12141.9115 4994.5082 230.7752 -113495.4610 1291.3544 0.9172 0.0000 35172.7700 -53186.0623 308.1619 -88358.8323 -52997.2058 309.2961 -12130.3002 183.4637 455586.6383 -18.5485 -19.4705 SMD 3174500 -16.0527 -4.55502 -26.3603 0 0 -2.33639 PRESSURE: 3174500 -11785.8 -369.854 345.88 -369.854 -12512.1 -106.629 357.653 -102.205 -14010.7 GPRESSURE: 3174500 549.02 -44.9004 188.352 -144.615 -37.8693 -64.6889 288.99 138.045 -1638.8 PRESSAVG: 3174500 848.129 -40.1008 191.774 -40.1008 224.267 101.616 203.028 104.937 -1099.23 GPRESSAVG: 3174500 851.95 -43.8867 208.602 -33.2968 232.161 94.8997 190.944 105.239 -1107.05 ENERGY: 3174500 6377.9031 12205.5388 4957.0077 251.1928 -113288.5327 1056.5692 1.3489 0.0000 35251.8337 -53187.1385 308.8546 -88438.9723 -52993.7979 308.8038 -12769.5329 -375.8827 456118.2569 -8.9435 -7.6449 SMD 3174600 -15.923 -4.65524 -26.5087 0 -0 48.8919 PRESSURE: 3174600 -10977.8 -100.786 458.186 -100.786 -11837.6 151.502 469.754 157.221 -12925.8 GPRESSURE: 3174600 1264.2 -3.08595 471.405 -68.3859 373.271 11.9074 330.539 228.782 -688.739 PRESSAVG: 3174600 881.007 -71.6479 264.272 -71.6479 192.744 74.6946 273.547 83.5844 -1052.14 GPRESSAVG: 3174600 875.258 -64.0938 249.63 -65.4287 181.703 75.4001 280.454 73.6491 -1055.29 ENERGY: 3174600 6458.1489 12220.1413 5022.9714 245.4170 -113230.9850 1158.7966 1.3621 0.0000 34982.2888 -53141.8589 306.4931 -88124.1476 -52959.6133 309.0085 -11913.7238 316.2429 455570.4761 7.2041 0.5565 SMD 3174700 -15.5042 -5.02298 -25.9715 0 0 -138.09 PRESSURE: 3174700 -11762.5 -40.732 259.172 -40.732 -12143.8 -423.26 272.96 -410.014 -13670.2 GPRESSURE: 3174700 320.646 48.6391 113.64 139.495 79.2421 -459.786 393.305 -228.137 -1791.82 PRESSAVG: 3174700 874.057 -59.5232 228.94 -59.5232 201.106 16.7365 244.187 29.0671 -1072.83 GPRESSAVG: 3174700 870.723 -54.3176 231.158 -69.057 192.177 20.9746 239.033 28.7088 -1062.46 ENERGY: 3174700 6407.4015 12204.0016 5009.1722 245.6970 -113460.1396 1135.7430 2.2610 0.0000 35289.4650 -53166.3984 309.1843 -88455.8634 -52977.1104 308.4589 -12525.5036 -463.9757 455681.1663 0.7792 0.1460 SMD 3174800 -14.8608 -4.92399 -25.9151 0 0 -158.029 PRESSURE: 3174800 -11501.2 -503.989 237.742 -503.989 -11552.2 325.795 248.881 337.632 -13333.4 GPRESSURE: 3174800 662.03 -42.2888 108.166 -274.07 540.508 136.435 18.3273 190.126 -1253.96 PRESSAVG: 3174800 800.489 -14.8307 239.317 -14.8307 343.547 -41.73 249.255 -29.9571 -1154.18 GPRESSAVG: 3174800 797.625 -14.5221 234.078 -28.1097 356.584 -33.3624 250.598 -18.1593 -1155.85 ENERGY: 3174800 6364.1232 12194.4850 5065.9898 236.1011 -113646.5387 1308.3954 1.7142 0.0000 35389.1656 -53086.5644 310.0579 -88475.7300 -52889.6651 309.9265 -12128.9213 -17.1420 455586.2308 -3.3797 -0.5468 SMD 3174900 -14.9811 -4.89886 -25.5979 0 0 -268.56 PRESSURE: 3174900 -11431.1 -154.997 222.124 -154.997 -11833.7 372.265 234.678 375.057 -12898.8 GPRESSURE: 3174900 790.827 44.7078 170.022 -2.17302 579.675 52.9741 58.6255 109.928 -739.112 PRESSAVG: 3174900 775.988 -18.1271 113.944 -18.1271 384.313 137.711 125.377 142.606 -1102.82 GPRESSAVG: 3174900 784.872 -20.1424 122.066 -5.81357 388.066 131.903 112.748 134.771 -1111.09 ENERGY: 3174900 6432.1610 12206.1311 5021.0849 241.1496 -113504.0634 1220.2529 1.4425 0.0000 35263.8325 -53118.0091 308.9598 -88381.8415 -52930.8521 309.1803 -12054.5341 210.4633 455500.3134 19.1601 20.6176 SMD 3175000 -15.4886 -5.07587 -25.8205 0 0 -191.601 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3175000 -11697.7 -199.807 218.421 -199.807 -12529.7 -102.667 229.299 -103.192 -13401.4 GPRESSURE: 3175000 532.787 -104.219 119.443 -309.573 -78.2385 -123.203 100.335 -107.982 -968.491 PRESSAVG: 3175000 800.736 -34.8843 168.853 -34.8843 245.754 47.7135 181.787 46.7987 -1125.74 GPRESSAVG: 3175000 794.981 -35.389 170.128 -32.486 231.702 48.7849 192.744 37.331 -1114.17 TIMING: 3175000 CPU: 43957, 0.0229574/step Wall: 43957, 0.0229574/step, 26.0439 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3175000 6427.8014 12250.2484 5049.5446 253.2962 -113421.6476 1177.8974 0.5822 0.0000 35123.5502 -53138.7271 307.7307 -88262.2773 -52956.2385 309.2719 -12542.8913 -171.3142 455953.9031 -26.4169 -29.1612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3175000 WRITING COORDINATES TO DCD FILE AT STEP 3175000 WRITING COORDINATES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART VELOCITIES SMD 3175100 -15.8936 -4.99026 -25.5864 0 0 -273.273 PRESSURE: 3175100 -11350.4 -39.0775 135.329 -39.0775 -12000.5 -145.972 141.512 -143.357 -13832.5 GPRESSURE: 3175100 725.338 -117.968 15.4229 -24.2892 211.599 -145.698 -33.9175 -53.9598 -1400.91 PRESSAVG: 3175100 653.189 31.7839 148.632 31.7839 335.515 51.7054 156.334 52.1352 -896.92 GPRESSAVG: 3175100 654.013 32.4773 158.583 14.6458 339.233 50.9702 148.494 63.8604 -896.248 ENERGY: 3175100 6376.5360 12197.0771 5006.7515 258.3435 -113234.7284 1085.4021 0.5567 0.0000 35154.3283 -53155.7333 308.0004 -88310.0615 -52972.3876 308.8890 -12394.4665 -154.6576 455601.1276 30.5944 32.3328 SMD 3175200 -15.5924 -4.64055 -25.674 0 0 -243.192 PRESSURE: 3175200 -11014.1 -271.181 123.016 -271.181 -12119.9 128.848 129.236 134.004 -13249.6 GPRESSURE: 3175200 920.653 -189.361 83.9221 -20.8117 233.27 231.102 77.5799 34.3854 -950.526 PRESSAVG: 3175200 709.603 14.0543 65.3297 14.0543 388.431 -28.8263 71.8089 -26.7035 -1100.39 GPRESSAVG: 3175200 702.323 14.4541 50.921 28.1699 391.33 -25.2654 84.9666 -30.0164 -1104.97 ENERGY: 3175200 6470.2062 12244.1772 5044.2293 237.1685 -113258.0769 1112.5384 1.6057 0.0000 35134.7957 -53013.3560 307.8292 -88148.1517 -52835.9096 309.7632 -12127.8523 67.7991 454524.9174 -0.7858 -3.7714 LDB: ============= START OF LOAD BALANCING ============== 43969.3 LDB: ============== END OF LOAD BALANCING =============== 43969.3 SMD 3175300 -15.5405 -4.95069 -25.9514 0 0 -147.173 PRESSURE: 3175300 -10969.3 99.7627 -1.86996 99.7627 -12091.3 -147.078 2.4805 -148.271 -13222 GPRESSURE: 3175300 1029.84 115.747 194.927 194.702 372.858 -121.106 99.2359 -33.6933 -1123.29 PRESSAVG: 3175300 761.346 8.30358 140.557 8.30358 266.515 49.2197 144.549 49.485 -1018.62 GPRESSAVG: 3175300 767.662 10.7129 140.202 14.864 273.295 44.469 141.813 40.1696 -1023.1 ENERGY: 3175300 6494.9535 12224.8875 5014.5920 247.9275 -113463.1538 1196.8109 1.8883 0.0000 35119.2783 -53162.8159 307.6933 -88282.0942 -52974.3868 309.5929 -12094.1927 93.1383 454459.8964 3.0803 5.9527 LDB: ============= START OF LOAD BALANCING ============== 43971.6 LDB: TIME 43971.6 LOAD: AVG 1.5117 MAX 1.54691 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22944 LDB: TIME 43971.6 LOAD: AVG 1.5117 MAX 1.54691 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22944 LDB: ============== END OF LOAD BALANCING =============== 43971.6 SMD 3175400 -15.803 -4.74661 -26.0927 0 0 -98.4327 PRESSURE: 3175400 -11241.1 78.8697 105.393 78.8697 -12467.8 73.8433 104 72.4922 -13011.6 GPRESSURE: 3175400 724.07 -42.9542 68.4137 4.93518 -78.3014 83.8616 97.0376 153.341 -1269.45 PRESSAVG: 3175400 806.552 -92.2808 104.656 -92.2808 260.854 19.2173 106.776 20.6185 -1096.04 GPRESSAVG: 3175400 801.041 -92.7699 109.209 -96.0674 268.172 18.6188 90.8953 31.6735 -1091.15 ENERGY: 3175400 6391.3720 12302.6219 5067.4437 234.0570 -113179.9142 959.9775 2.2748 0.0000 35102.8154 -53119.3520 307.5490 -88222.1674 -52932.0666 308.6548 -12240.1479 -207.8941 454072.1062 -9.5451 -7.3118 SMD 3175500 -16.1543 -4.56642 -26.1325 0 0 -84.9452 PRESSURE: 3175500 -11552.9 -321.721 18.8277 -321.721 -12364.5 245.041 15.4391 245.158 -13233.6 GPRESSURE: 3175500 644.893 -241.47 236.453 -270.467 -115.64 221.483 84.6247 259.95 -1368.67 PRESSAVG: 3175500 763.225 -94.1754 142.468 -94.1754 272.269 -17.1065 138.099 -15.8038 -1050.06 GPRESSAVG: 3175500 773.817 -102.587 143.284 -105.596 266.679 -17.2718 152.33 -21.5657 -1060.63 ENERGY: 3175500 6460.0664 12217.4197 5077.6259 252.2919 -113265.6322 952.9611 2.2632 0.0000 35220.1424 -53082.8614 308.5770 -88303.0039 -52901.7636 308.5543 -12383.6976 -279.8052 454416.1522 -4.8546 -6.7108 SMD 3175600 -16.2508 -3.94215 -26.3712 0 0 -2.35062 PRESSURE: 3175600 -11458.9 54.5534 16.3659 54.5534 -12081 -374.324 13.7763 -359.491 -13149.2 GPRESSURE: 3175600 941.529 84.5011 -32.2986 47.027 415.038 -133.44 -27.5724 -216.288 -1258.35 PRESSAVG: 3175600 827.19 -4.81403 100.631 -4.81403 314.641 18.7558 98.0307 23.9275 -1113.2 GPRESSAVG: 3175600 825.931 2.46204 97.4547 -5.90525 309.762 24.0323 104.195 37.5292 -1103.29 ENERGY: 3175600 6347.4091 12266.2319 5043.2278 236.6600 -113452.4158 1152.5640 1.5878 0.0000 35241.8522 -53162.8829 308.7672 -88404.7351 -52972.3852 308.8692 -12229.7202 32.7385 455456.9329 9.5445 10.7996 SMD 3175700 -16.2196 -4.16281 -25.9373 0 0 -153.46 PRESSURE: 3175700 -11867.1 36.6314 -49.8964 36.6314 -11997.3 -156.662 -52.5968 -140.944 -12698 GPRESSURE: 3175700 684.245 257.684 27.723 243.003 506.054 -172.721 107.153 -41.9517 -699.732 PRESSAVG: 3175700 563.591 -28.8253 165.876 -28.8253 265.201 -57.4216 163.673 -41.2506 -1029.6 GPRESSAVG: 3175700 563.543 -40.4254 170.164 -24.2663 269.849 -58.5855 157.619 -42.1105 -1034.89 ENERGY: 3175700 6372.6287 12291.3295 5022.1384 233.1873 -113518.0862 1246.1742 1.4736 0.0000 35217.2534 -53133.9010 308.5517 -88351.1544 -52941.9624 309.0703 -12187.4577 163.5223 454634.7810 -66.9356 -67.1664 SMD 3175800 -16.0141 -4.06708 -26.2648 0 0 -40.0143 PRESSURE: 3175800 -12385.1 139.31 -274.372 139.31 -11835.7 -3.65987 -273.348 2.45549 -13256.1 GPRESSURE: 3175800 268.909 222.435 -203.611 86.9424 57.4553 119.398 -30.1373 -126.907 -985.235 PRESSAVG: 3175800 689.889 16.6396 109.695 16.6396 316.518 -36.9153 107.297 -29.3494 -933.422 GPRESSAVG: 3175800 687.357 22.4472 117.085 23.4964 303.913 -45.8341 103.802 -43.082 -928.864 ENERGY: 3175800 6454.4608 12187.2323 5069.8104 239.1567 -113423.5582 1175.3639 0.6097 0.0000 35146.0122 -53150.9121 307.9275 -88296.9243 -52961.9353 309.4801 -12492.2969 -219.6235 456103.3297 24.3284 20.8020 SMD 3175900 -16.4229 -4.10769 -26.1375 0 0 -84.575 PRESSURE: 3175900 -11594.6 -226.63 97.0211 -226.63 -12139.1 -560.888 95.8732 -557.622 -13064.5 GPRESSURE: 3175900 838.806 -207.364 213.327 -231.888 56.5561 -259.863 126.565 -421.902 -1055.33 PRESSAVG: 3175900 698.621 -27.4226 154.685 -27.4226 318.244 -139.995 152.38 -136.224 -1100.25 GPRESSAVG: 3175900 708.529 -29.9112 135.991 -28.7483 322.766 -135.339 162.781 -143.151 -1098.76 ENERGY: 3175900 6332.5633 12237.7687 5014.3809 264.7902 -113272.3396 1202.6783 2.0166 0.0000 35074.5225 -53143.6191 307.3012 -88218.1415 -52962.2585 308.7321 -12266.0921 -53.3232 456223.8233 -27.7936 -22.4875 SMD 3176000 -16.2445 -3.96149 -26.1928 0 0 -65.7211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3176000 -10885.7 93.1882 83.5373 93.1882 -12141.8 -145.82 77.866 -145.955 -12284.4 GPRESSURE: 3176000 1177.1 -90.445 184.732 -12.1121 199.281 -208.208 142.342 73.251 -542.831 PRESSAVG: 3176000 677.272 4.21706 204.009 4.21706 195.321 -155.874 200.298 -152.51 -943.626 GPRESSAVG: 3176000 669.552 4.0746 215.502 -3.52706 201.287 -160.968 183.559 -139.516 -956.626 TIMING: 3176000 CPU: 43980, 0.0229424/step Wall: 43980, 0.0229424/step, 26.0205 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3176000 6323.1264 12328.3015 4965.6345 258.5139 -113515.7312 1388.6418 1.1041 0.0000 35094.4556 -53155.9534 307.4758 -88250.4090 -52970.2571 309.0017 -11770.6047 277.8502 456089.5286 -23.6774 -28.5955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3176000 WRITING COORDINATES TO DCD FILE AT STEP 3176000 WRITING COORDINATES TO RESTART FILE AT STEP 3176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3176000 FINISHED WRITING RESTART VELOCITIES SMD 3176100 -16.3937 -3.87685 -26.5126 0 -0 45.03 PRESSURE: 3176100 -11805.2 -148.517 -80.7192 -148.517 -12020.8 1.22668 -78.6224 6.95972 -12895.1 GPRESSURE: 3176100 820.704 -263.03 153.503 -116.886 200.313 -112.209 141.525 -32.4703 -1364.79 PRESSAVG: 3176100 686.955 -50.2891 100.05 -50.2891 308.933 -73.5586 96.8092 -74.29 -952.156 GPRESSAVG: 3176100 685.425 -42.4809 94.0936 -53.6109 308.754 -68.2354 99.4319 -73.3386 -948.193 ENERGY: 3176100 6378.5345 12253.2326 5008.1000 254.2311 -113267.1970 1132.2273 0.9707 0.0000 35052.3363 -53187.5645 307.1068 -88239.9008 -52999.6649 309.3628 -12240.3564 -114.5923 456143.0238 14.5771 15.3284 SMD 3176200 -16.4313 -3.97826 -26.2553 0 0 -44.7007 PRESSURE: 3176200 -11699.9 -123.238 185.621 -123.238 -12225.6 385.937 191.595 391.346 -13049.8 GPRESSURE: 3176200 448.775 77.8769 72.4874 6.09183 -87.4133 167.695 56.6995 220.125 -1173.59 PRESSAVG: 3176200 768.035 -21.3078 184.678 -21.3078 319.727 -35.5552 186.119 -31.7019 -1086.21 GPRESSAVG: 3176200 766.766 -27.5865 185.836 -15.1359 316.261 -33.8141 189.101 -34.0338 -1074.24 ENERGY: 3176200 6266.7310 12177.8505 5042.0328 248.7736 -113147.1106 967.9975 0.7954 0.0000 35206.1389 -53236.7909 308.4543 -88442.9298 -53049.3419 308.3295 -12325.0936 -270.7443 457170.0021 0.5187 2.9300 SMD 3176300 -16.5899 -4.21747 -26.3133 0 0 -24.9198 PRESSURE: 3176300 -11317.1 -39.6711 261.608 -39.6711 -11756.3 175.474 255.95 177.287 -13324.2 GPRESSURE: 3176300 621.621 7.09846 150.267 47.5755 162.128 87.2106 193.092 54.6254 -1289.11 PRESSAVG: 3176300 725.159 19.9989 122.868 19.9989 272.752 21.8575 121.306 25.7905 -1028.01 GPRESSAVG: 3176300 730.234 26.3687 127.638 18.4563 270.559 14.974 117.497 24.9464 -1034.46 ENERGY: 3176300 6355.6848 12175.7445 5027.7711 252.9703 -113283.5599 1100.3708 1.0798 0.0000 35180.6424 -53189.2960 308.2309 -88369.9384 -53009.2700 308.4117 -12132.5420 -168.4518 456191.1138 -10.0337 -11.2215 SMD 3176400 -16.522 -4.22141 -26.3962 0 -0 3.55523 PRESSURE: 3176400 -11771.9 250.816 153.921 250.816 -11615.7 129.439 151.493 129.428 -13253.3 GPRESSURE: 3176400 462.632 104.535 41.167 166.145 474.223 177.338 146.028 44.0232 -947.889 PRESSAVG: 3176400 714.829 -47.1744 46.0544 -47.1744 388.669 0.194403 41.738 4.22808 -1110.97 GPRESSAVG: 3176400 723.605 -44.0476 35.7901 -50.434 385.423 -3.20324 49.1967 -0.373044 -1107.43 ENERGY: 3176400 6319.4391 12256.5457 5068.3822 234.4817 -113420.3815 1198.5754 1.0552 0.0000 35137.9206 -53203.9817 307.8566 -88341.9023 -53013.1454 308.9821 -12213.6414 -3.6779 456348.1939 -2.4912 0.5329 SMD 3176500 -16.0862 -4.44763 -26.2344 0 0 -53.003 PRESSURE: 3176500 -11287 -7.4905 212.994 -7.4905 -11392.9 60.2116 213.862 56.608 -12719.9 GPRESSURE: 3176500 653.968 -79.8536 221.219 102.991 766.284 -10.5773 60.4051 53.9211 -883.667 PRESSAVG: 3176500 786.903 -29.6755 174.716 -29.6755 345.279 100.264 174.034 95.9852 -1184.99 GPRESSAVG: 3176500 778.497 -35.1984 172.88 -24.5678 357.342 106.649 170.365 104.786 -1188.11 ENERGY: 3176500 6347.8843 12259.0848 5048.7721 242.4124 -113528.7593 1209.9340 0.9925 0.0000 35231.2909 -53188.3883 308.6747 -88419.6792 -53005.4714 308.9973 -11799.9285 178.8614 455582.4365 -17.6039 -17.4235 SMD 3176600 -15.6778 -4.7162 -26.3139 0 0 -25.7292 PRESSURE: 3176600 -11712.6 -95.7186 490.858 -95.7186 -12203.2 214.198 496.456 211.004 -13860.3 GPRESSURE: 3176600 506.786 -122.115 315.262 -4.30167 3.16511 264.108 282.593 149.439 -1719.86 PRESSAVG: 3176600 717.583 -11.1427 42.616 -11.1427 346.481 84.4945 46.6528 81.5912 -1091.25 GPRESSAVG: 3176600 715.233 -11.61 58.6618 -15.2872 345.392 83.4123 49.7225 73.2121 -1090.25 ENERGY: 3176600 6432.2812 12365.3104 5000.6305 254.4762 -113012.9765 857.8621 0.7401 0.0000 35038.1115 -53063.5644 306.9821 -88101.6758 -52879.7706 309.5222 -12592.0164 -403.3036 456982.3465 -9.0632 -9.8737 SMD 3176700 -15.954 -4.45269 -26.2617 0 0 -44.2298 PRESSURE: 3176700 -12155.3 35.8076 134.486 35.8076 -12744.8 141.056 135.772 132.818 -13376.7 GPRESSURE: 3176700 408.591 8.46476 -59.4214 -77.1986 -217.61 161.705 -37.1092 18.6423 -1272.18 PRESSAVG: 3176700 703.405 -51.9742 145.277 -51.9742 396.401 100.762 148.206 91.3673 -1084.98 GPRESSAVG: 3176700 704.707 -48.4505 134.675 -57.89 395.849 102.05 150.6 84.2353 -1095.61 ENERGY: 3176700 6455.9434 12292.9508 5038.8747 233.3631 -113482.8959 1209.5656 0.1414 0.0000 35269.7846 -52982.2724 309.0119 -88252.0570 -52802.6206 309.8437 -12758.9369 -360.4000 455472.6937 4.9428 1.6498 SMD 3176800 -16.0514 -4.46614 -26.2266 0 0 -56.7539 PRESSURE: 3176800 -11301.1 -157.744 392.491 -157.744 -11442.2 29.4622 390.805 26.3032 -12511.7 GPRESSURE: 3176800 1054.23 -164.584 250.581 -88.9051 670.644 -68.4375 128.549 -15.1895 -593.835 PRESSAVG: 3176800 772.214 29.6168 64.3199 29.6168 292.803 32.9387 62.0813 24.8602 -977.754 GPRESSAVG: 3176800 773.42 25.2649 65.4785 39.9686 285.639 31.4804 57.0393 40.3088 -975.668 ENERGY: 3176800 6309.0125 12250.6370 5003.6348 248.4423 -113379.9200 1259.4857 0.1547 0.0000 35291.6492 -53016.9037 309.2035 -88308.5529 -52831.7278 308.9961 -11751.6463 377.0148 453467.8561 29.0876 27.7969 SMD 3176900 -15.5293 -4.59721 -26.1482 0 0 -84.3506 PRESSURE: 3176900 -11497.3 -38.1395 -29.2271 -38.1395 -12070.7 13.3806 -31.5814 15.2513 -13176.6 GPRESSURE: 3176900 694.095 -15.0744 10.0297 -26.1039 17.5189 133.956 -45.8767 -9.9096 -1287.08 PRESSAVG: 3176900 715.03 -32.5445 27.0471 -32.5445 291.356 51.7411 25.3463 51.2077 -1079.45 GPRESSAVG: 3176900 708.649 -39.1259 22.6258 -34.0821 297.923 49.9718 33.0132 42.543 -1080.83 ENERGY: 3176900 6356.2501 12287.8449 5025.8696 255.7311 -113249.1591 1095.6485 1.1263 0.0000 35223.4288 -53003.2597 308.6058 -88226.6885 -52820.9688 309.2966 -12248.2091 -191.8228 455955.5380 -24.3561 -24.7519 SMD 3177000 -16.073 -4.34132 -26.0428 0 0 -121.312 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3177000 WRITING COORDINATES TO RESTART FILE AT STEP 3177000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3177000 -11479.6 108.173 273.976 108.173 -11741.2 240.774 272.826 241.025 -12827.3 GPRESSURE: 3177000 688.47 312.1 182.17 237.087 345.633 173.813 196.153 375.955 -703.831 PRESSAVG: 3177000 753.584 25.1503 151.138 25.1503 317.408 198.418 148.943 200.41 -1051.41 GPRESSAVG: 3177000 757.798 34.004 161.688 25.2745 317.075 193.899 135.161 219.648 -1042.67 TIMING: 3177000 CPU: 44003, 0.023021/step Wall: 44003, 0.023021/step, 26.1032 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3177000 6364.6563 12346.7506 5017.8359 248.1869 -113671.8172 1366.0533 0.3743 0.0000 35294.6470 -53033.3129 309.2297 -88327.9598 -52846.0362 309.3346 -12016.0279 110.0908 455211.4777 6.5258 10.7349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3177000 WRITING VELOCITIES TO RESTART FILE AT STEP 3177000 FINISHED WRITING RESTART VELOCITIES SMD 3177100 -15.7279 -4.48584 -25.7881 0 0 -210.146 PRESSURE: 3177100 -11229 -4.52796 161.344 -4.52796 -11438.9 104.711 163.657 111.565 -13266.1 GPRESSURE: 3177100 727.076 90.8263 -4.62923 124.369 388.652 251.537 92.921 188.966 -1319.47 PRESSAVG: 3177100 650.929 -22.1606 117.873 -22.1606 348.265 159.832 119.146 161.587 -1087.64 GPRESSAVG: 3177100 650.714 -24.1102 120.07 -20.8585 348.786 171.518 125.483 142.181 -1087.09 ENERGY: 3177100 6289.5770 12222.3001 5006.0910 243.1971 -113278.2239 1031.4083 0.2751 0.0000 35397.7661 -53087.6092 310.1332 -88485.3752 -52895.1343 309.4143 -11977.9621 -67.9154 455724.4690 -29.4825 -29.1953 SMD 3177200 -15.508 -4.09757 -26.3728 0 0 -7.36469 PRESSURE: 3177200 -11282.8 -254.123 -212.441 -254.123 -12111.9 180.701 -211.514 177.925 -13397.5 GPRESSURE: 3177200 489.868 -105.094 -204.49 -161.335 138.521 179.231 -275.417 37.9867 -1423.58 PRESSAVG: 3177200 866.903 14.0238 50.8969 14.0238 327.824 97.0501 52.0178 99.6576 -1214.51 GPRESSAVG: 3177200 860.604 10.7187 39.9431 6.60057 325.191 96.8504 50.2903 103.248 -1214.08 ENERGY: 3177200 6414.4950 12225.7217 5062.4280 243.6948 -113389.8379 1151.6891 0.1826 0.0000 35279.7453 -53011.8815 309.0992 -88291.6268 -52821.7046 309.0450 -12264.0562 -265.0624 455573.4745 -6.5942 -9.4268 SMD 3177300 -15.7419 -4.33999 -25.8927 0 0 -174.505 PRESSURE: 3177300 -11375.6 -225.911 -305.341 -225.911 -11962.1 -149.705 -304.62 -153.225 -12915 GPRESSURE: 3177300 685.701 -72.191 -49.3863 -330.583 201.436 16.4005 -170.62 101.81 -889.778 PRESSAVG: 3177300 886.063 -101.338 57.0009 -101.338 352.879 173.922 56.2638 172.203 -1113.18 GPRESSAVG: 3177300 890.849 -102.055 67.1843 -101.859 358.557 170.229 56.2404 181.93 -1107.76 ENERGY: 3177300 6428.4873 12342.7814 5026.7007 250.1733 -113300.0248 1077.6903 0.8716 0.0000 35132.0705 -53041.2496 307.8054 -88173.3201 -52857.8685 309.2172 -12084.2288 -0.8802 455625.8451 41.9193 47.2142 SMD 3177400 -16.0815 -4.73013 -25.7452 0 0 -226.068 PRESSURE: 3177400 -11524.6 -225.84 -80.4709 -225.84 -12337.9 68.9075 -80.7667 67.4715 -12910.4 GPRESSURE: 3177400 587.317 -232.481 -71.8002 -183.074 226.953 15.3984 -63.8115 88.6278 -1028.45 PRESSAVG: 3177400 669.224 -102.177 16.745 -102.177 242.372 74.8531 16.6803 73.3252 -883.938 GPRESSAVG: 3177400 661.587 -97.4156 14.7713 -91.6192 241.53 75.3039 21.1009 62.8569 -886.87 ENERGY: 3177400 6461.5184 12217.1759 5006.6521 244.4203 -113439.8941 1296.5526 1.2029 0.0000 35226.8769 -52985.4950 308.6360 -88212.3719 -52808.7598 309.1997 -12257.6170 -71.3932 455717.1957 9.2194 5.4160 SMD 3177500 -16.298 -4.6952 -26.1719 0 0 -78.2114 PRESSURE: 3177500 -11619.9 -220.766 160.25 -220.766 -12623.7 265.977 163.263 274.846 -13050.3 GPRESSURE: 3177500 499.121 -42.3785 88.1025 -19.2675 -151.856 295.277 155.177 245.336 -933.626 PRESSAVG: 3177500 763.099 -29.813 19.7061 -29.813 210.015 25.0724 23.6168 28.7848 -963.229 GPRESSAVG: 3177500 762.801 -31.6782 14.2629 -27.9647 206.671 32.8685 19.6054 30.3244 -965.249 ENERGY: 3177500 6400.3153 12285.4401 5007.1470 247.7804 -113427.9268 1196.1387 1.1944 0.0000 35233.0111 -53056.8997 308.6897 -88289.9108 -52865.5639 309.8521 -12431.3009 -195.4537 456829.9357 3.2951 1.4076 SMD 3177600 -15.9204 -4.1094 -26.6534 0 -0 88.7272 PRESSURE: 3177600 -11592.7 -362.517 39.2154 -362.517 -12279.7 -335.223 45.817 -324.931 -13445 GPRESSURE: 3177600 450.762 -124.206 84.6747 -75.7604 128.514 -43.701 105.134 -93.5443 -1302.85 PRESSAVG: 3177600 772.784 -98.918 91.9537 -98.918 77.8767 113.224 100.077 125.244 -890.498 GPRESSAVG: 3177600 786.235 -97.2374 93.6001 -108.945 73.5271 99.7579 93.1544 133.975 -893.24 ENERGY: 3177600 6353.2870 12195.0821 5005.8658 239.5843 -113080.4727 1081.5568 1.0585 0.0000 35133.6249 -53070.4133 307.8190 -88204.0382 -52881.8024 309.2133 -12439.1560 -241.1909 456275.0444 -13.2793 -11.1592 SMD 3177700 -15.9056 -4.23734 -26.387 0 0 -4.18464 PRESSURE: 3177700 -10874.3 -428.484 349.574 -428.484 -11884.5 370.367 351.927 375.933 -13410.3 GPRESSURE: 3177700 890.735 -291.635 172.971 -275.206 619.88 209.116 262.455 354.571 -936.466 PRESSAVG: 3177700 837.485 -149.671 132.946 -149.671 224.152 170.549 136.907 176.455 -1077.72 GPRESSAVG: 3177700 828.837 -152.818 137.171 -145.168 229.639 175.368 138.249 179.298 -1073.56 ENERGY: 3177700 6388.5869 12300.4790 4984.0730 254.7172 -113631.1945 1365.6762 0.8651 0.0000 35291.2544 -53045.5426 309.2000 -88336.7970 -52859.2249 309.0918 -12056.3888 191.3832 454847.5888 -5.3598 -5.0290 SMD 3177800 -16.5887 -4.45794 -25.8141 0 0 -203.554 PRESSURE: 3177800 -11100 -179.632 30.5226 -179.632 -12326 290.46 37.6684 295.191 -13156.9 GPRESSURE: 3177800 781.153 35.058 -172.916 16.0057 -3.41625 257.441 78.4551 271.967 -899.705 PRESSAVG: 3177800 750.322 -99.4276 136.211 -99.4276 314.099 177.481 143.75 184.967 -1011.82 GPRESSAVG: 3177800 751.165 -101.902 134.96 -98.448 313.596 176.944 154.598 180.51 -1017.5 ENERGY: 3177800 6332.8334 12385.5108 4975.5364 253.1500 -113257.3138 1097.2214 0.8032 0.0000 35202.8509 -53009.4076 308.4255 -88212.2585 -52822.9669 308.9478 -12194.2913 -40.6563 456570.0280 17.5335 15.7551 SMD 3177900 -16.9605 -4.17404 -26.4206 0 -0 6.81235 PRESSURE: 3177900 -11224.4 -361.235 107.786 -361.235 -11678 146.639 103.225 150.072 -12892.3 GPRESSURE: 3177900 910.454 -42.8985 49.3738 -112.961 351.487 246.701 324.08 223.481 -957.912 PRESSAVG: 3177900 755.982 -128.828 109.224 -128.828 245.809 125.779 108.51 126.546 -999.455 GPRESSAVG: 3177900 761.952 -120.055 114.32 -137.824 240.855 129.147 99.5688 125.731 -1003.62 ENERGY: 3177900 6361.4163 12294.1025 4995.6078 249.4816 -113446.2780 1248.2824 0.3421 0.0000 35147.2652 -53149.7802 307.9385 -88297.0454 -52971.0055 309.0510 -11931.5661 101.3429 454783.2324 0.7789 -0.2721 SMD 3178000 -16.7434 -4.31105 -26.2023 0 0 -69.3764 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3178000 -11029.6 -355.054 223.298 -355.054 -11847.1 -142.029 216.878 -147.192 -12777.4 GPRESSURE: 3178000 1124.77 -255.31 8.65191 -234.238 447.754 -3.32348 168.195 -38.178 -700.628 PRESSAVG: 3178000 744.719 -198.19 137.098 -198.19 258.724 175.235 131.695 176.025 -954.367 GPRESSAVG: 3178000 747.215 -201.128 131.616 -192.041 269.959 172.725 125.567 162.743 -954.885 TIMING: 3178000 CPU: 44026, 0.0230178/step Wall: 44026, 0.0230178/step, 26.0933 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3178000 6438.9964 12347.5406 5006.7969 245.2486 -113593.9600 1131.0057 0.6617 0.0000 35294.0575 -53129.6525 309.2246 -88423.7100 -52950.0185 309.3130 -11884.6834 290.6319 454201.3599 16.3586 20.7630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3178000 WRITING COORDINATES TO DCD FILE AT STEP 3178000 WRITING COORDINATES TO RESTART FILE AT STEP 3178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3178000 FINISHED WRITING RESTART VELOCITIES SMD 3178100 -15.8502 -4.54508 -26.842 0 -0 152.491 PRESSURE: 3178100 -11747.5 -261.984 -98.6467 -261.984 -13046.2 148.452 -108.792 155.502 -12862.6 GPRESSURE: 3178100 601.742 -191.117 129.615 -307.498 -441.525 173.689 -71.4404 38.4014 -790.37 PRESSAVG: 3178100 831.218 -191.417 58.7335 -191.417 200.63 205.381 47.6778 204.062 -1048.01 GPRESSAVG: 3178100 833.995 -193.147 50.8128 -184.919 200.055 203.075 58.3346 210.662 -1036.01 ENERGY: 3178100 6397.1868 12312.4083 4981.2701 230.0782 -113179.4890 1136.4010 0.6574 0.0000 35010.6134 -53110.8738 306.7412 -88121.4872 -52928.0094 309.1256 -12552.1139 -210.0512 454732.7614 -5.3861 -0.6525 SMD 3178200 -15.9125 -4.14216 -26.11 0 0 -102.123 PRESSURE: 3178200 -11688 -545.538 -156.296 -545.538 -12362.9 170.084 -159.852 172.404 -13128.4 GPRESSURE: 3178200 873.452 -428.415 -42.681 -328.838 33.8887 142.96 -114.084 100.988 -896.634 PRESSAVG: 3178200 676.476 -149.734 132.791 -149.734 260.271 202.079 125.65 205.938 -865.212 GPRESSAVG: 3178200 672.224 -150.131 140.414 -156.326 254.45 200.155 117.694 210.165 -874.33 ENERGY: 3178200 6284.8750 12249.4334 5045.2722 251.4411 -113222.8813 1112.7026 0.5247 0.0000 35089.5099 -53189.1226 307.4325 -88278.6324 -52999.9807 308.5361 -12393.1082 3.5689 454096.0319 23.8447 17.4482 SMD 3178300 -15.9987 -4.58524 -26.0915 0 0 -108.909 PRESSURE: 3178300 -11606.4 -546.399 -1.60043 -546.399 -12277.8 274.248 -5.50112 269.194 -13568 GPRESSURE: 3178300 787.66 -276.66 53.7265 -253.963 146.793 131 6.24503 203.021 -1288.92 PRESSAVG: 3178300 849.737 -211.453 161.287 -211.453 237.513 54.5407 158.806 51.2975 -1043.06 GPRESSAVG: 3178300 848.112 -211.246 154.16 -209.631 236.659 62.3865 165.412 48.363 -1051.95 ENERGY: 3178300 6483.1679 12188.3171 4999.5277 252.0934 -113355.8057 1168.0765 0.6641 0.0000 35128.4282 -53135.5306 307.7734 -88263.9588 -52951.4627 309.1333 -12484.0438 -118.1543 455037.2020 14.7299 10.9396 SMD 3178400 -15.6674 -4.46441 -26.2127 0 0 -67.15 PRESSURE: 3178400 -11797.5 -338.808 447.597 -338.808 -11880.6 103.889 436.025 103.813 -13817.2 GPRESSURE: 3178400 537.085 -307.187 442.416 -21.4543 280.407 -65.373 254.838 -216.25 -1560.34 PRESSAVG: 3178400 860.743 -160.701 79.4464 -160.701 270.067 217.409 74.4166 214.283 -1174.72 GPRESSAVG: 3178400 862.463 -148.816 85.2304 -169.811 263.48 207.57 67.2452 213.535 -1163.49 ENERGY: 3178400 6509.0015 12187.7172 4986.2333 251.8895 -113436.2128 1098.9623 1.7271 0.0000 35306.7169 -53093.9650 309.3355 -88400.6819 -52915.0759 309.4372 -12498.4535 -247.6165 454354.7921 -14.6373 -12.5141 SMD 3178500 -15.2242 -3.99516 -26.9136 0 -0 176.002 PRESSURE: 3178500 -11515.7 -170.284 15.7252 -170.284 -12234.9 247.757 -5.10021 265.869 -12994.5 GPRESSURE: 3178500 677.666 -343.07 176.496 18.7864 100.884 -7.84874 61.8127 36.142 -883.417 PRESSAVG: 3178500 862.766 -67.7711 146.723 -67.7711 211.347 56.9002 129.563 67.5932 -1033.11 GPRESSAVG: 3178500 857.896 -79.8553 156.153 -50.6204 222.135 61.4376 125.448 68.6625 -1037.23 ENERGY: 3178500 6417.6225 12216.9221 4943.3233 256.2648 -113157.8887 997.4191 2.3336 0.0000 35247.0329 -53076.9703 308.8126 -88324.0032 -52885.9685 309.5219 -12248.3442 -34.9555 454952.1262 13.6664 14.2673 SMD 3178600 -15.0542 -3.7541 -26.7258 0 -0 110.414 PRESSURE: 3178600 -11972.4 -95.6794 -137.88 -95.6794 -12301.8 15.6889 -156.202 27.452 -13388.4 GPRESSURE: 3178600 412.179 -201.972 67.1967 -150.589 36.2845 77.1497 -87.5743 51.3818 -1182.42 PRESSAVG: 3178600 774.28 -171.456 36.4144 -171.456 295.334 34.0312 12.5142 48.3156 -1019.06 GPRESSAVG: 3178600 780.791 -179.007 25.4037 -180.919 293.245 32.0539 25.6725 53.4587 -1015.59 ENERGY: 3178600 6368.0109 12307.1510 4984.3804 257.6149 -113234.1081 1129.6071 1.9499 0.0000 35131.0414 -53054.3526 307.7963 -88185.3940 -52867.1229 309.6507 -12554.2027 -244.6524 455160.3457 16.8511 19.4825 SMD 3178700 -15.7158 -4.67854 -26.5275 0 -0 41.1587 PRESSURE: 3178700 -11443.3 197.244 160.762 197.244 -11651.6 10.3903 153.44 23.2786 -12396.4 GPRESSURE: 3178700 1234.27 89.2544 357.167 218.21 484.085 238.348 151.937 288.106 -631.745 PRESSAVG: 3178700 715.468 -27.9885 57.0925 -27.9885 230.186 33.106 44.844 42.2094 -989.014 GPRESSAVG: 3178700 716.712 -30.2437 54.7992 -16.1302 225.864 34.7502 37.6695 40.1683 -990.819 ENERGY: 3178700 6322.6561 12180.6587 5015.0372 247.5074 -113420.7518 1286.1103 0.6147 0.0000 35316.5077 -53051.6597 309.4213 -88368.1674 -52864.8690 309.2124 -11830.4314 362.2050 453548.0878 -14.4533 -16.0806 SMD 3178800 -16.0468 -4.32885 -26.3208 0 0 -30.9878 PRESSURE: 3178800 -11923 207.894 338.839 207.894 -11732.9 448.543 324.768 467.773 -12618 GPRESSURE: 3178800 982.952 -5.45944 160.998 127.984 455.743 355.195 305.486 259.128 -576.749 PRESSAVG: 3178800 667.485 -10.9496 78.4213 -10.9496 351.779 84.5741 69.4888 102.05 -947.367 GPRESSAVG: 3178800 662.825 0.671789 91.7814 -20.468 349.719 88.9914 72.3744 94.7759 -948.817 ENERGY: 3178800 6423.2371 12221.4238 4956.1042 255.1060 -113590.8541 1339.5839 2.3817 0.0000 35412.0297 -52980.9877 310.2582 -88393.0174 -52791.3275 310.0235 -12091.2776 287.3153 453720.0303 23.9656 21.2422 SMD 3178900 -15.7964 -4.20527 -26.7249 0 -0 109.041 PRESSURE: 3178900 -11645.8 -293.259 167.561 -293.259 -12367.7 317.519 159.326 339.986 -13186.2 GPRESSURE: 3178900 671.368 -399.902 54.0977 -186.336 -107.604 234.877 157.934 113.892 -1182.83 PRESSAVG: 3178900 621.466 -6.08476 109.706 -6.08476 326.203 81.4538 98.3972 98.9547 -988.792 GPRESSAVG: 3178900 618.138 -10.92 104.583 -2.48783 330.864 70.8172 104.007 100.08 -992.647 ENERGY: 3178900 6449.6379 12205.0209 4973.8778 267.2470 -113040.4836 1045.8074 1.9991 0.0000 35158.8828 -52938.0108 308.0403 -88096.8936 -52751.2911 309.2441 -12399.8901 -206.3559 455426.2898 -13.7076 -14.5485 SMD 3179000 -15.8417 -3.89599 -26.7102 0 -0 103.592 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3179000 -11223.4 -93.2285 97.3358 -93.2285 -12018 136.011 96.1338 152.377 -13056 GPRESSURE: 3179000 682.542 163.926 144.316 185.185 145.438 110.354 216.74 122.618 -1132.09 PRESSAVG: 3179000 755.936 34.9387 191.282 34.9387 298.723 128.68 187.107 147.658 -1127.9 GPRESSAVG: 3179000 754.357 40.2999 187.438 29.2333 292.761 136.874 178.869 155.128 -1125.87 TIMING: 3179000 CPU: 44048.9, 0.0229058/step Wall: 44048.9, 0.0229058/step, 25.9599 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3179000 6439.9336 12183.4010 4954.3226 252.6491 -112955.6264 1006.7114 1.2145 0.0000 35156.1846 -52961.2097 308.0166 -88117.3943 -52778.8385 309.5325 -12099.1353 -101.3687 454832.6768 -24.4152 -26.2498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3179000 WRITING COORDINATES TO DCD FILE AT STEP 3179000 WRITING COORDINATES TO RESTART FILE AT STEP 3179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3179000 FINISHED WRITING RESTART VELOCITIES SMD 3179100 -15.9447 -3.77786 -26.8828 0 -0 163.218 PRESSURE: 3179100 -11767.1 341.51 74.6854 341.51 -11818.2 573.424 66.2679 584.568 -13177.1 GPRESSURE: 3179100 546.891 267.716 222.184 294.86 425.53 510.346 179.89 284.594 -1110.15 PRESSAVG: 3179100 767.529 -74.6463 122.189 -74.6463 462.988 89.4715 120.938 101.849 -1200.8 GPRESSAVG: 3179100 771.17 -68.352 124 -81.3076 469.009 87.8554 119.072 95.1486 -1198.11 ENERGY: 3179100 6471.2457 12348.6770 4990.3923 242.1476 -113414.0870 1289.1294 0.7667 0.0000 35135.6104 -52936.1178 307.8364 -88071.7283 -52749.8462 309.1290 -12254.1221 -45.9087 454788.9707 9.9059 14.0240 SMD 3179200 -15.9221 -4.50945 -26.7349 0 -0 111.466 PRESSURE: 3179200 -11680.3 -125.131 -260.443 -125.131 -11963.9 235.108 -274.422 254.913 -13358.8 GPRESSURE: 3179200 618.809 84.3378 -112.132 -129.249 272.848 136.713 -172.051 59.024 -1117.32 PRESSAVG: 3179200 747.513 31.0074 34.5444 31.0074 358.472 143.553 24.0959 161.31 -1082.8 GPRESSAVG: 3179200 749.38 14.6432 36.6464 32.8385 361.083 145.925 27.4005 155.087 -1080.94 ENERGY: 3179200 6417.6150 12328.3819 4964.7976 248.5875 -113464.6924 1125.9051 2.2487 0.0000 35495.7960 -52881.3606 310.9921 -88377.1566 -52698.6874 310.1204 -12334.3297 -75.2225 455726.6552 7.7287 9.8413 LDB: ============= START OF LOAD BALANCING ============== 44061.1 LDB: ============== END OF LOAD BALANCING =============== 44061.1 SMD 3179300 -15.8689 -4.46328 -26.876 0 -0 160.159 PRESSURE: 3179300 -11493.5 -8.56177 51.5944 -8.56177 -11824.2 254.59 43.8666 275.173 -13183.9 GPRESSURE: 3179300 970.353 104.724 -12.8941 48.9836 326.071 430.32 16.4919 436.638 -1001.95 PRESSAVG: 3179300 731.152 -51.645 -3.09414 -51.645 321.832 79.8426 -12.0413 100.022 -1050.62 GPRESSAVG: 3179300 733.196 -44.9617 -10.9135 -52.7261 321.684 88.144 -10.7355 101.257 -1053.41 ENERGY: 3179300 6447.3073 12228.3164 4979.7536 249.5057 -113410.3208 1165.1984 1.9921 0.0000 35384.7349 -52953.5124 310.0190 -88338.2473 -52773.1255 310.4771 -12167.2024 98.1574 454464.0134 0.7870 0.4892 LDB: ============= START OF LOAD BALANCING ============== 44063.5 LDB: TIME 44063.5 LOAD: AVG 1.50632 MAX 1.54688 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22447 LDB: TIME 44063.5 LOAD: AVG 1.50632 MAX 1.54688 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22447 LDB: ============== END OF LOAD BALANCING =============== 44063.5 SMD 3179400 -15.7144 -4.31291 -26.4906 0 -0 25.9221 PRESSURE: 3179400 -11972.7 72.4206 91.5044 72.4206 -11727.7 163.535 89.2274 174.323 -12902 GPRESSURE: 3179400 165.564 106.379 -10.3751 34.3502 279.711 145.647 130.251 134.972 -1088.46 PRESSAVG: 3179400 803.97 -6.4452 57.3922 -6.4452 402.502 72.6873 52.5834 87.2115 -1088.8 GPRESSAVG: 3179400 799.371 -6.07014 53.8522 -3.00467 390.888 63.7153 51.6252 87.4007 -1087.36 ENERGY: 3179400 6340.5510 12273.7313 4938.9334 246.3454 -113056.4128 913.7681 0.8692 0.0000 35373.4710 -52968.7434 309.9204 -88342.2145 -52774.9146 309.4635 -12200.7931 -214.3941 456043.2141 39.2253 34.2992 SMD 3179500 -16.3683 -4.5001 -27.082 0 -0 231.015 PRESSURE: 3179500 -10956.9 250.863 -273.711 250.863 -11360.8 49.8963 -282.036 57.7052 -12299.5 GPRESSURE: 3179500 1260.01 119.319 -334.292 331.074 857.686 80.2443 32.4665 17.9045 -425.161 PRESSAVG: 3179500 737.8 -70.7558 6.27645 -70.7558 290.298 78.6269 1.86696 88.2907 -1027.1 GPRESSAVG: 3179500 731.72 -69.8134 1.14993 -74.933 305.312 71.8793 8.65851 98.777 -1037.61 ENERGY: 3179500 6378.4599 12149.0070 4955.2267 253.9884 -113287.8026 1216.5591 1.5577 0.0000 35353.8579 -52979.1459 309.7485 -88333.0038 -52790.2672 309.9487 -11539.0731 564.1792 454668.3295 0.3333 -0.1920 SMD 3179600 -16.3244 -4.31363 -26.8477 0 -0 149.285 PRESSURE: 3179600 -11795.8 -116.128 -15.4425 -116.128 -11840.7 215.523 -12.7818 220.803 -12793.8 GPRESSURE: 3179600 690.68 -20.1452 -53.1372 7.20194 427.449 48.1672 -8.49977 180.538 -829.687 PRESSAVG: 3179600 746.94 -8.3369 -84.6919 -8.3369 214.064 91.5582 -87.4582 95.0953 -1020.87 GPRESSAVG: 3179600 754.592 -13.8758 -73.6003 8.41931 208.127 92.7122 -82.5882 89.7501 -1020.73 ENERGY: 3179600 6520.9072 12198.6157 4960.7648 232.1545 -113299.3450 1282.8838 2.0796 0.0000 35163.4938 -52938.4456 308.0807 -88101.9394 -52765.4454 309.5524 -12143.4456 96.1472 455303.8804 -19.9553 -19.3357 SMD 3179700 -16.587 -4.35961 -26.9494 0 -0 184.244 PRESSURE: 3179700 -11644.5 -581.066 -103.309 -581.066 -11805.1 -51.2666 -105.903 -43.6176 -12638.7 GPRESSURE: 3179700 783.652 -430.844 75.4674 -480.76 335.456 -89.4588 47.9201 -175.295 -726.889 PRESSAVG: 3179700 663.336 5.08467 -74.3022 5.08467 297.383 147.269 -74.382 151.052 -1063.52 GPRESSAVG: 3179700 658.32 9.21537 -80.7333 3.11326 295.357 143.19 -77.0601 150.642 -1055.08 ENERGY: 3179700 6415.0721 12262.2960 4990.4425 234.0220 -113361.8607 1244.1799 1.0589 0.0000 35213.8864 -53000.9028 308.5222 -88214.7892 -52813.0488 309.1210 -12029.4549 130.7399 455051.6514 -34.2662 -33.8008 SMD 3179800 -16.2691 -4.20576 -26.7875 0 -0 127.674 PRESSURE: 3179800 -12198.2 12.2237 293.262 12.2237 -12211.5 -11.0375 294.57 -1.92865 -14200.9 GPRESSURE: 3179800 -118.514 44.2512 341.37 124.14 -298.776 -28.6863 264.89 -90.1871 -2101.9 PRESSAVG: 3179800 675.138 -118.495 -57.4588 -118.495 462.524 38.7823 -59.5543 47.8408 -1093.16 GPRESSAVG: 3179800 668.83 -125.722 -61.5724 -127.371 465.957 56.9959 -66.3071 38.0531 -1086.77 ENERGY: 3179800 6362.7564 12224.0590 4977.7194 243.7050 -112799.2243 756.4785 0.8945 0.0000 35249.1256 -52984.4860 308.8309 -88233.6116 -52793.9130 308.9519 -12870.2135 -839.7304 457463.5190 14.8334 16.0073 SMD 3179900 -15.9947 -4.29448 -26.6413 0 -0 76.5447 PRESSURE: 3179900 -11079.5 -358.735 -95.9142 -358.735 -11642.4 206.245 -95.1561 208.126 -12958.3 GPRESSURE: 3179900 889.723 -148.373 -81.5388 -218.168 531.268 199.3 -132.333 -2.00733 -1161.59 PRESSAVG: 3179900 731.153 -90.8766 -65.5179 -90.8766 259.899 11.1409 -63.8754 13.4835 -1002.64 GPRESSAVG: 3179900 736.045 -88.1841 -47.8738 -90.4208 261.609 5.60613 -64.4283 29.3335 -1009.95 ENERGY: 3179900 6377.8476 12429.2873 4963.1424 257.3429 -113131.8586 1296.9427 1.5158 0.0000 34940.5799 -52865.2001 306.1276 -87805.7800 -52681.5059 309.5044 -11893.4069 86.4662 455504.8027 -3.8612 -4.0988 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3180000 -16.198 -4.30931 -26.513 0 -0 31.6126 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3180000 -11232.2 -133.487 15.169 -133.487 -11967.8 221.584 18.8237 218.624 -12310.5 GPRESSURE: 3180000 895.208 5.33236 20.1072 -62.6867 707.874 276.779 69.8337 4.38181 -533.473 PRESSAVG: 3180000 780.993 -40.7705 101.378 -40.7705 331.26 95.6897 102.588 94.4946 -1089.13 GPRESSAVG: 3180000 786.789 -50.6041 102.702 -34.8957 328.871 93.3845 109.659 84.2197 -1085.18 TIMING: 3180000 CPU: 44071.9, 0.0230153/step Wall: 44071.9, 0.0230153/step, 26.0776 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180000 6352.5704 12224.9694 4986.6120 231.9987 -113212.9769 1153.8242 1.1070 0.0000 35331.8773 -52930.0179 309.5559 -88261.8952 -52740.7398 309.7090 -11836.8444 356.5365 454160.8570 7.7082 10.1606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3180000 WRITING COORDINATES TO DCD FILE AT STEP 3180000 WRITING COORDINATES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART VELOCITIES SMD 3180100 -16.3804 -3.91754 -26.8645 0 -0 153.391 PRESSURE: 3180100 -11233.4 141.925 87.2973 141.925 -11672.9 -98.9889 92.7066 -100.648 -13280.7 GPRESSURE: 3180100 1020.95 17.0892 -196.837 73.7455 728.976 61.2644 -10.2083 -163.108 -1132.34 PRESSAVG: 3180100 714.07 -101.979 90.8338 -101.979 282.878 82.127 96.0217 78.18 -1103.37 GPRESSAVG: 3180100 716.956 -86.7887 80.8388 -112.432 282.946 81.2441 88.9118 87.867 -1106.35 ENERGY: 3180100 6312.2013 12271.6935 5033.3851 246.2351 -113310.6655 1271.0072 1.7765 0.0000 35239.5782 -52934.7887 308.7473 -88174.3670 -52743.7012 309.6132 -12062.3389 205.8601 454138.8520 -35.4727 -35.4811 SMD 3180200 -16.8074 -4.34805 -26.9625 0 -0 187.084 PRESSURE: 3180200 -11874.7 -23.2395 -49.2927 -23.2395 -13131.9 77.3371 -48.4038 62.5728 -13606.3 GPRESSURE: 3180200 436.03 -111.804 -33.5826 0.297042 -666.547 27.8476 -72.4617 59.2302 -1382.3 PRESSAVG: 3180200 790.845 -82.0194 179.976 -82.0194 351.742 123.181 183.709 117.566 -1116.18 GPRESSAVG: 3180200 786.277 -76.7727 179.613 -82.1632 348.953 122.815 184.415 110.903 -1114.08 ENERGY: 3180200 6431.5816 12249.8308 4981.7774 265.0063 -112906.0028 776.6306 1.3775 0.0000 35217.7247 -52982.0741 308.5558 -88199.7987 -52797.1738 309.9068 -12870.9791 -537.6045 455863.2808 8.8029 7.0496 SMD 3180300 -16.8036 -4.12432 -26.5661 0 -0 49.002 PRESSURE: 3180300 -11283.4 -335.058 79.7524 -335.058 -11752.5 336.835 77.2068 325.324 -12272.3 GPRESSURE: 3180300 1182.01 -192.481 165.764 -378.513 756.825 -130.113 -37.0903 153.338 -299.173 PRESSAVG: 3180300 754.503 -88.469 120.099 -88.469 245.495 35.8929 124.232 24.087 -987.373 GPRESSAVG: 3180300 756.674 -90.2908 126.335 -86.9869 242.131 34.3997 128.981 32.0376 -987.253 ENERGY: 3180300 6355.4057 12326.4473 4989.4069 250.6031 -113298.1953 1156.8180 2.8471 0.0000 35141.6850 -53074.9822 307.8896 -88216.6671 -52894.1933 309.2610 -11769.3925 546.5535 454688.2131 4.2084 3.8507 SMD 3180400 -16.4059 -3.48591 -26.9777 0 -0 191.641 PRESSURE: 3180400 -11321.8 -416.652 121.449 -416.652 -11699.6 -250.811 124.79 -261.29 -12986.3 GPRESSURE: 3180400 700.428 -183.75 105.057 -372.198 579.194 -100.584 195.88 -171.43 -1058.67 PRESSAVG: 3180400 723.425 -151.029 30.9264 -151.029 270.914 -25.1251 30.5233 -34.9162 -1092.46 GPRESSAVG: 3180400 714.209 -155.676 29.2502 -140.686 278.719 -14.9547 23.939 -39.9379 -1093.36 ENERGY: 3180400 6369.2209 12181.4485 4973.8010 249.7685 -112814.4659 930.4553 1.1196 0.0000 34991.4683 -53117.1839 306.5735 -88108.6521 -52934.8066 308.2087 -12002.5789 73.6492 455898.3867 -32.7082 -33.4784 SMD 3180500 -16.0871 -3.92786 -27.2124 0 -0 272.853 PRESSURE: 3180500 -11613.3 -210.392 20.3507 -210.392 -12493.8 -109.18 14.1129 -110.523 -13793.3 GPRESSURE: 3180500 366.033 -94.0421 28.9225 -108.422 -157.189 190.222 5.06911 177.039 -1599.85 PRESSAVG: 3180500 766.786 -56.3132 66.4828 -56.3132 332.685 -46.139 61.0543 -45.1193 -1079.25 GPRESSAVG: 3180500 769.303 -43.4876 60.1395 -60.1434 328.783 -48.7221 62.7018 -48.338 -1080 ENERGY: 3180500 6284.6181 12189.5821 5001.4623 250.9987 -113208.8774 1137.5977 1.8497 0.0000 35176.5173 -53166.2514 308.1948 -88342.7688 -52980.3280 308.4610 -12633.4804 -463.6696 454968.3114 6.7415 6.0300 SMD 3180600 -16.0931 -3.75566 -27.0503 0 -0 216.195 PRESSURE: 3180600 -10982.2 -25.1988 128.673 -25.1988 -11985.4 57.185 118.689 54.1447 -13155 GPRESSURE: 3180600 880.495 77.8625 -1.08958 26.399 258.52 145.1 170.451 144.73 -801.042 PRESSAVG: 3180600 830.146 -88.6295 94.2305 -88.6295 280.725 -78.7383 85.9929 -84.1478 -1061.32 GPRESSAVG: 3180600 826.492 -96.7313 95.7911 -89.5521 282.831 -92.5383 84.0592 -75.5136 -1055.75 ENERGY: 3180600 6292.2220 12285.5568 5011.4938 242.7689 -113251.9832 998.8233 1.4419 0.0000 35192.5587 -53227.1178 308.3353 -88419.6764 -53045.0628 309.0152 -12040.8775 112.6574 455649.6318 16.5160 17.8583 SMD 3180700 -16.5137 -3.75745 -26.6254 0 -0 68.2453 PRESSURE: 3180700 -10766.9 -414.36 83.2565 -414.36 -11613.2 -193.601 83.4931 -197.385 -12772.2 GPRESSURE: 3180700 1144.66 -201.772 -61.6476 -143.477 576.753 -226.179 99.9117 -88.7476 -610.22 PRESSAVG: 3180700 833.905 -41.6017 52.8521 -41.6017 272.131 -107.381 50.1115 -111.788 -1062.69 GPRESSAVG: 3180700 840.346 -40.6763 47.9682 -47.7771 266.671 -104.678 58.8301 -119.669 -1070.1 ENERGY: 3180700 6296.4952 12067.0611 5017.2551 221.1182 -113191.2565 1343.3848 0.1559 0.0000 35005.0330 -53240.7534 306.6923 -88245.7863 -53052.1200 308.4553 -11717.4254 370.3971 455299.4166 14.4474 12.3054 SMD 3180800 -16.3073 -3.86994 -26.7118 0 -0 97.8888 PRESSURE: 3180800 -11500.5 -17.5234 342.113 -17.5234 -11960.1 -456.105 343.297 -441.346 -13315.9 GPRESSURE: 3180800 481.851 84.8463 28.6322 238.276 543.177 -452.974 213.628 -316.025 -1308.61 PRESSAVG: 3180800 786.231 -92.3447 76.0716 -92.3447 238.325 -82.7564 77.8088 -75.9327 -1005.55 GPRESSAVG: 3180800 791.818 -101.48 85.9023 -80.8457 244.883 -87.0902 77.2364 -69.9241 -1009.65 ENERGY: 3180800 6401.6447 12142.9350 5005.8525 253.9208 -113220.6770 1174.2993 0.8857 0.0000 35007.4889 -53233.6500 306.7138 -88241.1389 -53051.2258 307.9936 -12258.8348 -94.5282 455479.7301 6.3343 9.0180 SMD 3180900 -16.2058 -3.77065 -26.3887 0 0 -14.691 PRESSURE: 3180900 -11470.3 -223.949 240.271 -223.949 -11944.5 412.643 238.563 426.398 -13154.9 GPRESSURE: 3180900 918.316 -222.204 184.574 -85.8491 445.635 328.376 148.45 107.642 -1083.16 PRESSAVG: 3180900 842.402 -67.2038 76.5875 -67.2038 297.411 125.419 75.6445 135.778 -1075.1 GPRESSAVG: 3180900 845.291 -59.8276 71.9715 -80.6177 292.612 129.336 67.7684 135.689 -1063.28 ENERGY: 3180900 6453.8564 12104.8575 5046.9905 251.3971 -113284.7700 1080.6432 0.9478 0.0000 35141.2368 -53204.8408 307.8857 -88346.0776 -53024.3817 308.4434 -12189.8978 93.5982 455149.2361 21.5699 24.8751 SMD 3181000 -16.264 -3.64553 -26.8118 0 -0 131.938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3181000 -11605.7 -82.3883 227.347 -82.3883 -11976.1 147.457 225.273 152.645 -13140.6 GPRESSURE: 3181000 844.719 -80.1888 327.615 36.8333 221.328 177.093 421.403 157.673 -1001.74 PRESSAVG: 3181000 835.549 -120.038 120.167 -120.038 125.807 59.6124 120.075 69.0618 -983.03 GPRESSAVG: 3181000 838.394 -123.896 117.373 -108.649 119.885 65.9828 124.264 63.8604 -989.718 TIMING: 3181000 CPU: 44095, 0.0230344/step Wall: 44095, 0.0230344/step, 26.0929 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3181000 6318.8005 12348.2378 4996.1375 257.1591 -113255.0875 1106.0802 0.8415 0.0000 35116.5258 -53111.3049 307.6692 -88227.8308 -52927.6645 308.9173 -12240.7861 21.4351 454916.8838 -7.2246 -10.4799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3181000 WRITING COORDINATES TO DCD FILE AT STEP 3181000 WRITING COORDINATES TO RESTART FILE AT STEP 3181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3181000 FINISHED WRITING RESTART VELOCITIES SMD 3181100 -16.2548 -3.87915 -26.5554 0 -0 42.5158 PRESSURE: 3181100 -11271.9 -23.982 165.804 -23.982 -11987.4 -48.8027 169.392 -52.2838 -13032.7 GPRESSURE: 3181100 960.468 -27.7232 108.331 56.5715 187.833 -9.55748 55.6724 -102.44 -844.572 PRESSAVG: 3181100 823.928 -72.851 -12.3976 -72.851 116.567 25.4841 -11.759 28.7927 -944.496 GPRESSAVG: 3181100 819.579 -70.0347 -11.3905 -66.1869 117.79 18.533 -5.89073 24.3484 -936.679 ENERGY: 3181100 6246.1175 12184.0523 5020.0201 258.0149 -113070.2861 1119.8052 0.7696 0.0000 35093.0078 -53148.4988 307.4631 -88241.5066 -52964.0466 308.8431 -12097.3230 101.2430 455701.7331 -1.3338 0.2299 SMD 3181200 -15.9727 -3.85397 -26.5853 0 -0 52.5595 PRESSURE: 3181200 -11235.6 -241.09 34.254 -241.09 -11500.2 -33.149 42.618 -35.1096 -12831.4 GPRESSURE: 3181200 1319.9 -99.1065 -71.0745 17.4888 789.435 70.095 106.759 -35.9137 -789.29 PRESSAVG: 3181200 863.042 -66.9043 -22.6836 -66.9043 149.233 -9.07434 -16.3169 -11.2229 -1002.52 GPRESSAVG: 3181200 853.27 -81.1798 -17.0877 -72.834 159.738 1.11615 -21.1274 -2.39753 -1001.31 ENERGY: 3181200 6264.0668 12163.2600 5100.7189 252.9762 -113576.1267 1311.9431 1.8461 0.0000 35344.3598 -53136.9559 309.6653 -88481.3157 -52953.1532 308.5422 -11855.7560 440.0137 454572.8053 3.2529 3.8977 SMD 3181300 -16.0921 -4.04605 -26.5067 0 -0 24.8914 PRESSURE: 3181300 -11595.5 -256.96 -193.331 -256.96 -12608.5 -144.113 -182.256 -143.668 -13464.1 GPRESSURE: 3181300 835.847 -69.0755 -14.987 -91.3333 0.996014 -224.149 -175.209 -212.889 -1268.41 PRESSAVG: 3181300 915.329 -90.7387 10.5318 -90.7387 176.284 -115.431 20.6472 -114.444 -1083.54 GPRESSAVG: 3181300 920.614 -79.6937 12.5732 -107.658 166.857 -124.97 25.521 -116.706 -1088.88 ENERGY: 3181300 6403.4165 12272.0656 4992.6136 262.3969 -113169.1732 975.7191 1.6755 0.0000 35160.4850 -53100.8011 308.0543 -88261.2861 -52916.3463 309.1668 -12556.0317 -143.8557 456334.1916 2.6900 -0.4683 SMD 3181400 -15.6637 -4.25595 -26.5255 0 -0 31.0771 PRESSURE: 3181400 -11307.5 -409.251 -280.401 -409.251 -12662.4 86.5415 -276.661 83.6718 -13649.5 GPRESSURE: 3181400 698.254 -420.061 42.0542 -94.825 -65.4502 55.5022 87.3197 68.4282 -1444.63 PRESSAVG: 3181400 901.087 -59.6331 27.9022 -59.6331 135.843 -35.779 32.9903 -35.5125 -1003.16 GPRESSAVG: 3181400 901.557 -56.1589 32.4693 -47.0423 148.45 -35.5004 31.612 -35.1335 -1011.87 ENERGY: 3181400 6266.7426 12179.7905 5083.2749 252.2490 -113213.0595 1089.0136 0.8326 0.0000 35206.7611 -53134.3951 308.4597 -88341.1562 -52942.3081 309.6044 -12539.8206 -270.6086 455281.0713 11.2563 12.7134 SMD 3181500 -15.8502 -4.13215 -26.3545 0 0 -28.6716 PRESSURE: 3181500 -11176.8 -57.0663 -314.78 -57.0663 -12183.2 -437.411 -311.792 -449.649 -13099.1 GPRESSURE: 3181500 1009.28 62.5377 68.8651 -46.5309 211.076 -56.2395 117.655 -161.703 -976.472 PRESSAVG: 3181500 1030.34 -117.99 20.0502 -117.99 175.484 10.8723 23.5817 2.47414 -1133.53 GPRESSAVG: 3181500 1023.78 -126.457 16.4972 -106.119 168.598 17.1214 18.3165 -0.52382 -1126.32 ENERGY: 3181500 6329.0436 12204.3625 5053.8922 246.8883 -113208.5539 1103.5993 1.2374 0.0000 35214.0276 -53055.5031 308.5234 -88269.5307 -52877.4603 308.7699 -12153.0267 81.2939 455267.4007 24.0963 22.0188 SMD 3181600 -15.6984 -4.02607 -25.7911 0 0 -224.729 PRESSURE: 3181600 -11363.4 -273.571 -148.437 -273.571 -12418.2 -206.188 -141.156 -215.781 -13392.5 GPRESSURE: 3181600 992.538 -219.636 175.524 -310.392 -166.122 -36.8803 80.6884 -180.672 -1068.53 PRESSAVG: 3181600 878.562 -114.048 34.2767 -114.048 117.107 -62.722 36.8474 -71.8267 -1145.49 GPRESSAVG: 3181600 885.579 -114.368 30.8549 -127.776 115.92 -64.4184 43.6573 -71.4401 -1146.42 ENERGY: 3181600 6379.2690 12172.5275 5082.4620 254.6482 -113514.5802 1346.1713 1.2318 0.0000 35263.6792 -53014.5912 308.9584 -88278.2705 -52833.7817 309.3480 -12391.3717 -80.7045 455067.5983 -49.9413 -48.3081 SMD 3181700 -16.266 -4.00774 -26.1786 0 0 -90.4666 PRESSURE: 3181700 -11995.1 -225.447 161.298 -225.447 -12559.3 424.269 158.352 430.824 -13747.8 GPRESSURE: 3181700 142.812 92.4929 47.8456 89.3929 -411.611 345.65 -5.53501 291.908 -1580.55 PRESSAVG: 3181700 953.54 -68.4545 84.8523 -68.4545 219.434 86.5461 87.8628 85.5608 -1116.63 GPRESSAVG: 3181700 957.302 -60.9836 86.8494 -66.929 214.353 77.8387 85.5687 84.9906 -1115.74 ENERGY: 3181700 6404.7308 12205.3487 5042.2204 248.8776 -113001.1914 924.8425 0.6992 0.0000 35151.1810 -53023.2912 307.9728 -88174.4721 -52841.7160 308.9627 -12767.3780 -616.4494 456954.7076 18.7821 18.6398 SMD 3181800 -16.1577 -4.11946 -26.4317 0 0 -2.88432 PRESSURE: 3181800 -11084.1 -121.795 350.61 -121.795 -11763.6 31.4709 340.666 36.4985 -12896 GPRESSURE: 3181800 1161.6 -14.0341 156.686 116.169 696.754 98.6069 154.987 174.393 -717.698 PRESSAVG: 3181800 884.518 -52.1236 148.477 -52.1236 148.473 -86.1452 140.597 -82.8034 -1119.17 GPRESSAVG: 3181800 883.171 -56.1973 141.997 -55.5529 153.63 -74.6099 133.65 -77.5562 -1122.77 ENERGY: 3181800 6313.4335 12186.4674 5089.1554 253.7804 -113498.3872 1491.7588 1.0425 0.0000 35076.2211 -53086.5280 307.3160 -88162.7492 -52902.0502 309.2262 -11914.5265 380.2200 454298.1261 -28.7277 -28.6556 SMD 3181900 -15.9893 -4.24393 -26.5858 0 -0 50.3047 PRESSURE: 3181900 -11272.4 -120.702 187 -120.702 -11778.1 14.4814 182.363 17.7568 -12861.8 GPRESSURE: 3181900 1214.67 16.2691 2.89742 -8.39771 594.329 -161.706 114.567 -64.6921 -705.159 PRESSAVG: 3181900 788.838 -3.34869 103.229 -3.34869 200.897 -25.0812 95.8087 -16.5822 -1010.74 GPRESSAVG: 3181900 789.005 -8.85045 99.918 1.15215 199.549 -35.6766 102.448 -11.9804 -1004.7 ENERGY: 3181900 6395.8211 12232.7063 5073.6010 249.7551 -113773.9657 1424.8985 1.3139 0.0000 35322.9765 -53072.8933 309.4780 -88395.8698 -52884.8200 309.5852 -11970.7918 367.9461 454252.3553 -7.0011 -5.3816 SMD 3182000 -16.0377 -4.60858 -26.1847 0 0 -89.3845 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3182000 -11174 5.57344 191.359 5.57344 -11678.4 444.598 194.999 450.357 -12978.2 GPRESSURE: 3182000 1029.87 39.2551 341.358 115.94 498.104 199.468 37.3408 225.522 -758.57 PRESSAVG: 3182000 872.712 30.0065 153.266 30.0065 117.768 51.3504 155.746 57.6425 -978.932 GPRESSAVG: 3182000 875.946 31.5174 162.913 27.7226 119.899 47.3718 161.926 45.2242 -986.931 TIMING: 3182000 CPU: 44117.9, 0.0228924/step Wall: 44117.9, 0.0228924/step, 25.9256 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3182000 6332.6793 12398.8586 5067.0478 238.9903 -113377.4472 1234.7350 0.6363 0.0000 35123.0310 -52981.4689 307.7262 -88104.4999 -52798.3181 308.3235 -11943.5486 256.4682 456438.4141 3.8495 2.9714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3182000 WRITING COORDINATES TO DCD FILE AT STEP 3182000 WRITING COORDINATES TO RESTART FILE AT STEP 3182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3182000 FINISHED WRITING RESTART VELOCITIES SMD 3182100 -15.9797 -4.60346 -26.3711 0 0 -24.9664 PRESSURE: 3182100 -11356.5 -122.619 612.231 -122.619 -12588.9 242.235 613.747 247.236 -13318.8 GPRESSURE: 3182100 815.459 -134.086 240.972 -237.545 66.8453 254.195 279.872 67.972 -1180.56 PRESSAVG: 3182100 781.089 -137.136 173.289 -137.136 130.57 -5.21679 176.194 2.04787 -1025.08 GPRESSAVG: 3182100 777.51 -135.209 176.353 -140.077 133.218 8.5117 159.716 4.57282 -1022.89 ENERGY: 3182100 6406.5772 12322.5445 5042.6347 255.5536 -113526.7314 1109.3816 0.9293 0.0000 35268.0135 -53121.0970 308.9964 -88389.1105 -52942.9410 309.0050 -12421.4090 -99.4185 456189.0739 -37.8069 -37.3868 SMD 3182200 -16.2453 -4.28167 -26.6818 0 -0 82.604 PRESSURE: 3182200 -11967.1 333.636 306.461 333.636 -12421.1 56.2705 307.388 63.7683 -13217.1 GPRESSURE: 3182200 614.824 174.324 157.684 -36.2278 274.73 -18.3776 4.63967 84.5117 -1140.94 PRESSAVG: 3182200 861.212 13.2329 211.601 13.2329 270.634 154.225 212.335 160.851 -1040.28 GPRESSAVG: 3182200 857.742 16.6177 204.907 15.6875 272.839 155.06 219.807 157.996 -1042.43 ENERGY: 3182200 6384.1572 12267.9724 5047.6386 240.1945 -113432.9055 1218.6259 1.0298 0.0000 35211.7653 -53061.5218 308.5036 -88273.2871 -52882.0117 309.4022 -12535.0951 -83.7962 457025.3749 30.5212 29.3826 SMD 3182300 -16.2839 -3.99316 -26.7563 0 -0 108.141 PRESSURE: 3182300 -11491.7 11.434 230.274 11.434 -11792.2 -181.455 231.859 -167.87 -12947.2 GPRESSURE: 3182300 854.717 -111.301 124.345 -47.26 411.317 -107.702 75.361 -7.37284 -1031.65 PRESSAVG: 3182300 792.892 38.9872 163.031 38.9872 296.194 2.61781 163.817 12.141 -1044.17 GPRESSAVG: 3182300 791.12 42.485 169.367 47.1672 284.017 0.447348 160.087 23.8819 -1041.15 ENERGY: 3182300 6324.7323 12189.5286 5024.5202 254.7263 -113473.9431 1380.9735 0.9585 0.0000 35232.7468 -53065.7569 308.6874 -88298.5037 -52883.5716 309.3668 -12077.0463 78.1285 455038.0059 14.9718 11.3285 SMD 3182400 -16.2758 -4.07423 -26.7819 0 -0 116.698 PRESSURE: 3182400 -11683 228.607 382.731 228.607 -11351.5 -40.2686 380.498 -26.8455 -12552.4 GPRESSURE: 3182400 684.86 346.407 251.313 202.51 773.948 -37.187 364.645 57.9626 -674.918 PRESSAVG: 3182400 626.492 116.649 271.367 116.649 319.259 -29.8463 269.587 -12.8179 -958.005 GPRESSAVG: 3182400 629.053 116.825 270.955 108.352 315.431 -19.2069 271.469 -25.9576 -963.256 ENERGY: 3182400 6272.5062 12278.2585 5045.6396 233.6538 -113283.1371 1339.7452 1.2191 0.0000 35086.2067 -53025.9080 307.4035 -88112.1147 -52849.0682 308.9588 -11862.3177 261.2968 455060.6321 -4.0851 -6.2573 SMD 3182500 -15.7734 -4.04195 -26.95 0 -0 174.729 PRESSURE: 3182500 -11734.7 -113.977 319.904 -113.977 -12448.5 -288.635 316.681 -279.331 -13006.5 GPRESSURE: 3182500 526.974 -239.524 111.65 -82.3314 -144.576 -122.663 29.7833 -128.324 -1214.41 PRESSAVG: 3182500 732.328 79.9784 95.0913 79.9784 267.008 100.977 93.368 107.971 -934.937 GPRESSAVG: 3182500 737.061 65.8375 93.6818 81.7426 279.153 95.6823 100.449 113.268 -935.611 ENERGY: 3182500 6321.0547 12314.4543 5022.8495 229.3843 -113147.6913 980.4262 1.0300 0.0000 35242.3493 -53036.1430 308.7715 -88278.4923 -52851.4958 308.9486 -12396.5751 -277.3373 456172.8915 21.4662 26.8675 SMD 3182600 -15.8824 -4.07213 -27.1214 0 -0 233.932 PRESSURE: 3182600 -11449.9 49.2297 13.5293 49.2297 -11691 -202.753 11.146 -198.136 -12957.5 GPRESSURE: 3182600 686.322 315.96 -78.5249 91.2344 312.263 -267.211 48.1779 -135.984 -952.881 PRESSAVG: 3182600 810.462 85.8439 195.572 85.8439 276.645 -41.6324 190.185 -36.7961 -1042.87 GPRESSAVG: 3182600 801.84 85.6712 192.907 82.41 274.339 -40.0657 184.853 -35.3896 -1038.83 ENERGY: 3182600 6321.8498 12360.0312 4991.3465 254.1593 -113164.9196 1043.4364 0.5007 0.0000 35158.2024 -53035.3934 308.0343 -88193.5958 -52848.4410 309.0566 -12032.7723 15.2345 456429.8772 14.7446 12.4485 SMD 3182700 -15.6041 -3.99745 -27.1732 0 -0 251.58 PRESSURE: 3182700 -11742.1 417.193 329.987 417.193 -12308 68.7533 330.933 81.9839 -12858.4 GPRESSURE: 3182700 466.508 191.915 376.845 390.538 87.6477 196.263 479.158 -43.249 -1027.65 PRESSAVG: 3182700 643.827 131.783 179.586 131.783 293.497 83.7707 179.301 90.204 -976.492 GPRESSAVG: 3182700 650.016 138.408 184.83 123.633 285.723 84.5084 179.682 93.7551 -976.48 ENERGY: 3182700 6342.7420 12180.2386 5022.5673 246.8695 -113210.2520 1092.6154 0.9017 0.0000 35250.9180 -53073.3994 308.8466 -88324.3174 -52892.8727 308.5975 -12302.8373 -157.8311 455660.3000 -13.0559 -13.5802 SMD 3182800 -15.6734 -4.0791 -26.8468 0 -0 137.856 PRESSURE: 3182800 -11130.4 182.401 -24.4685 182.401 -11863.2 -66.7891 -19.079 -46.1743 -12286.4 GPRESSURE: 3182800 1151.23 118.05 -22.5785 78.6706 562.834 121.495 105.364 41.652 -425.272 PRESSAVG: 3182800 636.152 63.0973 184.306 63.0973 202.699 48.5452 189.108 65.3244 -829.436 GPRESSAVG: 3182800 631.674 62.688 174.741 76.5255 217.804 44.4644 193.176 59.1421 -825.124 ENERGY: 3182800 6285.2238 12212.3906 5019.2029 247.1881 -113412.8821 1488.8202 1.4423 0.0000 35142.8210 -53015.7932 307.8995 -88158.6142 -52826.7654 308.2548 -11759.9808 429.5966 456310.5831 3.1383 8.1179 SMD 3182900 -15.6253 -4.27372 -26.9098 0 -0 159.4 PRESSURE: 3182900 -11697 207.012 -20.8624 207.012 -12293 -83.9745 -16.1406 -66.6103 -12538.3 GPRESSURE: 3182900 737.299 88.1701 -55.1872 164.272 -2.69961 -61.8361 64.1475 134.283 -793.514 PRESSAVG: 3182900 783.181 131.223 127.987 131.223 199.872 75.2812 133.243 91.9106 -979.354 GPRESSAVG: 3182900 779.807 131.905 128.889 126.072 194.599 70.7564 129.485 92.7345 -981.838 ENERGY: 3182900 6266.0652 12282.7926 5064.8287 256.8794 -113532.7814 1413.6597 1.0701 0.0000 35282.5677 -52964.9181 309.1239 -88247.4857 -52779.8935 308.8876 -12176.0668 -19.6382 456271.7595 1.2329 -2.4771 SMD 3183000 -15.9334 -4.8768 -27.064 0 -0 212.6 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3183000 -11614.5 95.8676 279.027 95.8676 -11859.4 85.0341 285.463 89.3443 -12834.3 GPRESSURE: 3183000 818.77 107.387 -48.9273 -78.7731 386.506 190.968 -23.2846 272.295 -1001.74 PRESSAVG: 3183000 846.252 72.4391 132.154 72.4391 207.818 75.9266 139.348 89.3944 -1038.24 GPRESSAVG: 3183000 853.307 68.1074 125.651 81.3805 204.484 75.2243 132.032 91.8569 -1044.27 TIMING: 3183000 CPU: 44140.7, 0.0228779/step Wall: 44140.7, 0.0228779/step, 25.9029 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3183000 6355.3644 12274.7566 5060.9214 252.0203 -113456.1606 1285.4742 0.7607 0.0000 35271.7371 -52955.1260 309.0290 -88226.8631 -52766.5279 309.2073 -12102.7388 67.8459 455585.0774 5.2770 4.5068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3183000 WRITING COORDINATES TO DCD FILE AT STEP 3183000 WRITING COORDINATES TO RESTART FILE AT STEP 3183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3183000 FINISHED WRITING RESTART VELOCITIES SMD 3183100 -15.7545 -5.02384 -26.5108 0 -0 20.095 PRESSURE: 3183100 -11174 -93.6077 165.691 -93.6077 -12154.1 211.858 170.439 219.044 -12791.4 GPRESSURE: 3183100 908.696 -65.5395 -21.5145 278.232 370.067 387.852 13.7032 374.615 -955.728 PRESSAVG: 3183100 852.865 -55.3966 134.833 -55.3966 157.247 102.336 140.602 110.403 -889.243 GPRESSAVG: 3183100 849.538 -40.025 142.984 -71.2303 161.047 114.656 143.54 111.464 -887.285 ENERGY: 3183100 6300.5783 12295.4572 5005.2342 210.3362 -113183.2360 1052.0270 1.2519 0.0000 35250.1130 -53068.2383 308.8396 -88318.3513 -52879.6216 309.6891 -12039.8133 107.6780 455529.3162 40.2897 41.0998 SMD 3183200 -16.0008 -5.06668 -26.4802 0 -0 9.10201 PRESSURE: 3183200 -11471.8 -105.023 179.192 -105.023 -12024.3 98.2391 187.295 109.2 -12688 GPRESSURE: 3183200 786.873 -83.3651 12.3812 39.9719 233.269 116.487 -69.0745 166.882 -581.845 PRESSAVG: 3183200 666.774 -14.3779 96.6274 -14.3779 213.052 97.6277 105.225 104.366 -842.918 GPRESSAVG: 3183200 668.698 -26.281 101.02 6.48971 211.582 91.2521 98.1592 109.404 -838.114 ENERGY: 3183200 6410.1844 12347.9313 5062.7251 247.2025 -113486.7394 1332.9582 2.1654 0.0000 35058.2788 -53025.2938 307.1588 -88083.5725 -52841.3582 308.6565 -12061.3555 146.0990 455225.2413 12.3027 14.0552 LDB: ============= START OF LOAD BALANCING ============== 44152.9 LDB: ============== END OF LOAD BALANCING =============== 44152.9 SMD 3183300 -15.9075 -4.79169 -26.8028 0 -0 120.813 PRESSURE: 3183300 -11567.1 11.3071 358.366 11.3071 -11919.8 -155.846 367.241 -154.435 -13186.2 GPRESSURE: 3183300 827.888 35.1393 81.3242 133.045 755.25 -12.9841 396.27 5.58485 -907.943 PRESSAVG: 3183300 737.568 -68.2622 58.1995 -68.2622 254.202 97.3969 69.1982 102.596 -997.655 GPRESSAVG: 3183300 740.051 -64.5396 49.7576 -78.6171 248.809 93.5579 76.1831 99.8615 -996.653 ENERGY: 3183300 6372.8449 12233.5282 5055.0547 239.9091 -113464.9664 1316.6795 1.4761 0.0000 35221.3488 -53024.1251 308.5876 -88245.4739 -52838.5767 309.3827 -12224.3436 225.0648 455952.9448 -1.9616 -2.5978 LDB: ============= START OF LOAD BALANCING ============== 44155.2 LDB: TIME 44155.2 LOAD: AVG 1.51376 MAX 1.55596 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23258 LDB: TIME 44155.2 LOAD: AVG 1.51376 MAX 1.55596 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23258 LDB: ============== END OF LOAD BALANCING =============== 44155.2 SMD 3183400 -16.3352 -4.91667 -26.554 0 -0 34.0528 PRESSURE: 3183400 -11750.6 -108.241 534.076 -108.241 -12652.9 -355.881 543.09 -357.268 -13582.2 GPRESSURE: 3183400 419.436 13.2 227.265 104.832 4.09192 -104.832 359.824 -76.0393 -1610.79 PRESSAVG: 3183400 677.124 27.2497 136.149 27.2497 387.699 46.2491 145.367 50.7121 -849.27 GPRESSAVG: 3183400 675.571 22.5901 136.117 26.6276 391.334 49.7797 152.032 38.2514 -843.831 ENERGY: 3183400 6319.9794 12062.9846 5106.0042 239.1792 -113070.6247 937.2019 1.4366 0.0000 35314.9319 -53088.9069 309.4075 -88403.8388 -52905.4587 308.9236 -12661.9158 -395.7544 456566.1377 71.8509 74.3582 SMD 3183500 -16.3806 -4.55228 -26.2853 0 0 -59.639 PRESSURE: 3183500 -10953 -77.3022 350.145 -77.3022 -11670 -371.001 350.628 -365.236 -12735 GPRESSURE: 3183500 1215.14 70.5116 160.851 -48.6041 715.269 -2.16653 44.1912 -55.8976 -716.722 PRESSAVG: 3183500 628.688 -5.40516 154.881 -5.40516 260.8 -30.1619 160.55 -26.5792 -992.671 GPRESSAVG: 3183500 634.513 8.68543 158.812 -14.7702 258.921 -25.6164 151.253 -17.0638 -1000.85 ENERGY: 3183500 6343.3083 12096.5349 5048.7777 223.3334 -113412.3742 1365.2480 1.3948 0.0000 35263.2879 -53070.4892 308.9550 -88333.7771 -52887.6056 308.9968 -11785.9809 404.5614 455096.7865 -34.3940 -35.8068 SMD 3183600 -16.0081 -4.21718 -26.6169 0 -0 55.2095 PRESSURE: 3183600 -11917.3 83.9989 432.649 83.9989 -11774.8 -374.09 429.66 -362.103 -13055.9 GPRESSURE: 3183600 522.934 133.633 237.291 -12.2926 734.501 -167.865 254.726 -34.8845 -982.824 PRESSAVG: 3183600 696.89 37.6801 246.943 37.6801 349.212 33.3937 242.689 40.3149 -998.56 GPRESSAVG: 3183600 682.715 28.9294 241.892 41.1228 342.293 28.2985 244.649 42.2488 -988.125 ENERGY: 3183600 6386.6235 12227.1502 5044.7885 245.0396 -112875.8940 876.9866 0.9439 0.0000 35138.8881 -52955.4736 307.8651 -88094.3617 -52779.2832 309.4679 -12249.3146 91.5372 456196.9618 15.8472 12.2943 SMD 3183700 -15.8076 -3.91559 -26.8144 0 -0 123.45 PRESSURE: 3183700 -12343.2 -135.55 482.833 -135.55 -11974.9 105.173 477.225 121.241 -13446.6 GPRESSURE: 3183700 -122.51 -117.269 390.303 -167.911 210.025 184.961 293.927 144.282 -1384.24 PRESSAVG: 3183700 576.79 -32.4479 340.273 -32.4479 271.546 1.79059 336.929 17.3818 -906.539 GPRESSAVG: 3183700 581.422 -33.0201 352.513 -27.4403 272.46 2.73032 333.218 6.97319 -909.708 ENERGY: 3183700 6373.3837 12252.9819 5010.7694 248.9642 -112879.8730 909.0255 2.8577 0.0000 35076.7746 -53005.1160 307.3209 -88081.8906 -52823.9268 309.4814 -12588.2521 -432.2422 456627.1904 -19.4009 -18.6088 SMD 3183800 -15.8703 -3.81602 -26.847 0 -0 134.444 PRESSURE: 3183800 -11328.5 379.322 540.298 379.322 -11203 166.213 528.824 178.417 -12512.2 GPRESSURE: 3183800 873.31 29.2815 425.088 126.736 658.437 -42.9394 280.163 40.3805 -596.918 PRESSAVG: 3183800 641.488 -65.6774 225.864 -65.6774 418.104 -79.3789 216.399 -64.8141 -995.69 GPRESSAVG: 3183800 635.612 -64.342 221.676 -62.6157 417.081 -84.4263 217.144 -60.119 -1005.69 ENERGY: 3183800 6294.5902 12137.8363 5033.6575 240.3888 -113227.9727 1180.5954 1.8707 0.0000 35279.2523 -53059.7816 309.0949 -88339.0338 -52873.2373 308.3503 -11681.2226 311.6097 454827.2444 21.3007 15.6683 SMD 3183900 -15.9 -4.09515 -26.9589 0 -0 172.965 PRESSURE: 3183900 -11508.6 94.6487 402.07 94.6487 -11949.1 121.233 394.857 129.175 -13163.3 GPRESSURE: 3183900 705.287 33.9265 294.838 -31.125 45.6598 -4.17376 174.4 -55.7891 -878.72 PRESSAVG: 3183900 579.514 -40.1228 374.823 -40.1228 289.131 -18.3857 360.628 -12.0015 -889.4 GPRESSAVG: 3183900 581.981 -36.5931 373.873 -41.5136 299.128 -14.216 355.125 -14.5331 -884.083 ENERGY: 3183900 6394.5133 12064.1930 5086.7263 247.9491 -113112.3523 1174.5762 0.3723 0.0000 34966.0885 -53177.9335 306.3511 -88144.0220 -52998.4222 308.6536 -12206.9890 -42.5910 455430.3416 -6.9183 -0.9913 SMD 3184000 -15.9922 -4.4452 -26.7273 0 -0 92.1763 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3184000 -11344.8 -354.452 695.947 -354.452 -11525.9 17.359 690.518 27.2416 -12552.5 GPRESSURE: 3184000 581.763 -238.825 503.069 -289.659 698.586 48.2061 321.464 -59.6947 -674.233 PRESSAVG: 3184000 673.97 -37.9933 167.199 -37.9933 149.685 98.8174 159.058 107.418 -850.82 GPRESSAVG: 3184000 683.943 -50.2875 172.821 -25.8008 146.363 98.5413 170.538 120.562 -853.472 TIMING: 3184000 CPU: 44163.6, 0.0228756/step Wall: 44163.6, 0.0228756/step, 25.8939 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3184000 6299.7192 12198.7446 5087.8579 227.4337 -113199.5586 1023.9336 0.3219 0.0000 35241.4884 -53120.0592 308.7640 -88361.5477 -52928.4994 308.8295 -11807.7180 202.0388 455631.4525 -9.0550 -7.7221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3184000 WRITING COORDINATES TO DCD FILE AT STEP 3184000 WRITING COORDINATES TO RESTART FILE AT STEP 3184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3184000 FINISHED WRITING RESTART VELOCITIES SMD 3184100 -16.3208 -4.48262 -26.5421 0 -0 27.4951 PRESSURE: 3184100 -11140.3 -340.672 599.439 -340.672 -11772.3 -154.855 596.371 -160.965 -13328.3 GPRESSURE: 3184100 817.533 -141.141 546.291 -46.6912 479.751 -143.702 527.002 -85.4695 -1209.47 PRESSAVG: 3184100 633.496 -17.7556 270.623 -17.7556 384.142 19.1933 267.889 18.9909 -989.847 GPRESSAVG: 3184100 623.174 -7.79823 261.092 -27.5256 383.572 24.5821 265.152 4.74023 -982.75 ENERGY: 3184100 6295.8396 12182.8483 5092.4866 230.3851 -113378.1013 1223.1666 0.5268 0.0000 35269.0179 -53083.8305 309.0052 -88352.8484 -52899.1796 308.4255 -12080.2912 29.2701 455094.7422 9.2639 7.9987 SMD 3184200 -16.6783 -4.3729 -26.8141 0 -0 121.63 PRESSURE: 3184200 -11361.2 68.9771 263.776 68.9771 -11788.1 64.6722 256.581 45.0114 -12705.6 GPRESSURE: 3184200 876.812 -102.21 216.413 72.7055 687.476 110.562 183.063 9.85937 -661.676 PRESSAVG: 3184200 592.7 -102.635 193.615 -102.635 299.44 39.2394 189.114 26.8197 -925.522 GPRESSAVG: 3184200 600.946 -109.688 202.083 -89.3013 299.478 35.8109 178.297 32.7648 -926.852 ENERGY: 3184200 6248.1891 12241.7762 5102.1784 252.0972 -113476.0972 1351.7434 1.1231 0.0000 35199.4760 -53079.5137 308.3959 -88278.9897 -52887.1344 308.6737 -11951.6468 300.8706 455376.0733 -11.1275 -8.8094 SMD 3184300 -16.577 -4.17235 -26.8515 0 -0 134.259 PRESSURE: 3184300 -11674 92.184 266.726 92.184 -11314.6 -121.586 265.396 -126.736 -13151 GPRESSURE: 3184300 436.399 66.09 403.212 34.0556 482.841 134.071 186.543 241.063 -1237.26 PRESSAVG: 3184300 649.69 -65.7343 164.619 -65.7343 330.35 -2.49582 158.784 -14.8772 -981.631 GPRESSAVG: 3184300 650.347 -62.7322 159.275 -80.8924 324.072 -3.00387 172.055 -10.0295 -984.555 ENERGY: 3184300 6355.7635 12278.9272 5059.3776 237.8666 -113240.7026 1133.4120 0.4233 0.0000 35106.6494 -53068.2831 307.5826 -88174.9325 -52886.0757 308.7945 -12046.5287 -106.0064 456792.1300 -0.5303 -3.3785 SMD 3184400 -15.9421 -4.3252 -26.7206 0 -0 88.449 PRESSURE: 3184400 -11599.4 -144.516 343.152 -144.516 -12115.6 -17.8826 338.25 -30.6394 -13419.5 GPRESSURE: 3184400 881.622 -23.5736 291.303 41.7904 47.6072 133.645 237.96 28.2017 -1042.81 PRESSAVG: 3184400 580.369 -144.03 183.403 -144.03 385.872 40.4296 180.694 29.9046 -1043.89 GPRESSAVG: 3184400 582.437 -144.375 183.792 -147.503 391.55 39.5828 177.549 22.8936 -1042.73 ENERGY: 3184400 6324.2713 12115.1724 5102.1661 255.7760 -113185.1773 1047.3685 1.1015 0.0000 35320.3215 -53019.0001 309.4547 -88339.3216 -52834.5543 308.9967 -12378.1517 -37.8614 456073.8373 -25.8841 -22.9147 SMD 3184500 -16.0887 -4.00221 -26.5845 0 -0 40.8351 PRESSURE: 3184500 -11936.7 17.3391 591.964 17.3391 -11761.8 -88.2434 587.051 -95.1111 -13206.9 GPRESSURE: 3184500 698.324 -71.4725 252.238 -18.1224 398.244 0.996064 218.986 -84.5039 -1068.3 PRESSAVG: 3184500 669.378 -25.0944 188.344 -25.0944 251.999 36.5013 185.936 27.7564 -986.719 GPRESSAVG: 3184500 671.075 -24.029 185.858 -22.7397 247.761 28.5499 189.292 28.2733 -987.551 ENERGY: 3184500 6277.4462 12284.9046 5043.8505 246.3476 -113564.1490 1308.1420 1.5956 0.0000 35307.6464 -53094.2161 309.3436 -88401.8625 -52907.7037 309.5233 -12301.7926 9.4216 456770.0204 -21.7806 -22.9050 SMD 3184600 -16.308 -4.22724 -26.6131 0 -0 50.4234 PRESSURE: 3184600 -11382.2 29.1336 376.523 29.1336 -11833.6 22.5171 375.661 13.0762 -13139 GPRESSURE: 3184600 938.283 -72.3931 178.14 -122.629 354.11 11.088 173.998 132.724 -1099.24 PRESSAVG: 3184600 721.604 -61.6523 138.999 -61.6523 215.815 19.6594 135.113 13.7183 -964.422 GPRESSAVG: 3184600 722.666 -56.7122 142.707 -62.4148 214.961 25.3779 130.785 19.9184 -965.046 ENERGY: 3184600 6346.0782 12245.3090 5120.2528 244.3402 -113465.8577 1293.5337 2.1198 0.0000 35299.1170 -52915.1069 309.2689 -88214.2239 -52734.0394 309.6275 -12118.2966 64.3832 456116.4229 -9.0010 -9.1398 SMD 3184700 -16.4615 -4.64698 -26.7354 0 -0 92.5578 PRESSURE: 3184700 -12092.5 89.3044 189.905 89.3044 -12385.8 -217.367 188.941 -220.126 -12965.7 GPRESSURE: 3184700 404.248 -105.637 202.317 92.5351 -129.556 -38.1776 -4.61867 -202.254 -771.164 PRESSAVG: 3184700 737.745 -34.5972 56.3087 -34.5972 177.778 88.7972 55.2356 84.0959 -910.103 GPRESSAVG: 3184700 721.215 -46.0714 70.9254 -38.587 187.668 88.2063 57.7185 74.954 -911.92 ENERGY: 3184700 6292.9556 12214.3367 5089.4274 246.7392 -113340.5407 1234.4986 1.1058 0.0000 35379.6873 -52881.7901 309.9748 -88261.4774 -52698.4693 310.1876 -12481.3378 -165.4903 456728.4744 1.8067 -1.0121 SMD 3184800 -16.2058 -4.54861 -26.7316 0 -0 90.8814 PRESSURE: 3184800 -11069 21.375 5.51745 21.375 -11464.2 -70.385 5.31602 -68.7046 -12422.2 GPRESSURE: 3184800 1199.62 123.32 -98.2931 -98.2382 630.779 14.4148 -136.132 -7.28901 -430.808 PRESSAVG: 3184800 728.795 -154.192 47.262 -154.192 220.675 46.3605 46.9552 46.6001 -954.731 GPRESSAVG: 3184800 727.529 -151.99 36.9247 -147.715 219.934 43.8118 46.0269 49.1809 -948.681 ENERGY: 3184800 6345.0246 12304.6768 5079.0341 241.8276 -113469.6206 1484.7991 1.9854 0.0000 35138.4097 -52873.8633 307.8609 -88012.2730 -52691.3271 309.5593 -11651.7937 466.5302 456333.3511 -1.7535 -0.4062 SMD 3184900 -16.2056 -4.52741 -26.6911 0 -0 76.4454 PRESSURE: 3184900 -11693.7 -268.536 94.0635 -268.536 -12113.7 -81.9775 88.0704 -74.4845 -13426.5 GPRESSURE: 3184900 442.892 -137.143 54.4612 -233.115 -18.2014 -21.5202 60.7194 -189.698 -1646.46 PRESSAVG: 3184900 838.377 -177.487 65.8902 -177.487 253.285 -85.7466 61.6977 -80.5271 -984.264 GPRESSAVG: 3184900 840.824 -167.454 63.6927 -175.864 244.176 -83.2345 66.3026 -82.6268 -994.586 ENERGY: 3184900 6377.0344 12191.7149 5046.0453 253.7874 -113076.5966 1120.9776 1.4421 0.0000 35200.1207 -52885.4742 308.4016 -88085.5949 -52695.7611 309.7665 -12411.2835 -407.2561 457271.3183 35.7992 30.1381 SMD 3185000 -16.2207 -4.91078 -26.3759 0 0 -33.3729 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3185000 -11570 -552.512 129.43 -552.512 -11385.5 -520.659 126.017 -531.624 -12226.4 GPRESSURE: 3185000 731.912 -429.536 311.035 -319.58 485.294 -273.128 284.631 -479.525 -333.449 PRESSAVG: 3185000 708.962 -263.481 41.7235 -263.481 183.802 -50.1566 36.7881 -51.3255 -953.695 GPRESSAVG: 3185000 714.992 -272.787 40.2547 -252.711 192.916 -58.2782 32.5077 -41.2931 -959.388 TIMING: 3185000 CPU: 44186.6, 0.0229813/step Wall: 44186.6, 0.0229813/step, 26.0072 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3185000 6380.5347 12176.7970 5010.4053 234.2918 -113464.0838 1399.6241 1.3726 0.0000 35341.4061 -52919.6522 309.6394 -88261.0583 -52735.6410 309.6816 -11727.2782 294.5856 455589.8840 -20.3104 -17.1597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3185000 WRITING COORDINATES TO DCD FILE AT STEP 3185000 WRITING COORDINATES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART VELOCITIES SMD 3185100 -16.4017 -4.84053 -26.4957 0 -0 7.89053 PRESSURE: 3185100 -11353.1 -457.566 336.763 -457.566 -11325.9 -130.323 331.94 -144.273 -12284.6 GPRESSURE: 3185100 772.037 -325.536 153.143 -252.465 697.837 149.434 460.554 -34.6531 -472.649 PRESSAVG: 3185100 659.115 -260.575 86.508 -260.575 299.761 16.6794 84.2736 2.80633 -994.654 GPRESSAVG: 3185100 657.702 -255.979 89.9063 -264.876 296.076 23.2534 88.1756 4.59804 -986.493 ENERGY: 3185100 6251.4909 12252.7254 5020.0355 261.8607 -113288.4443 1268.4925 1.4669 0.0000 35389.4490 -52842.9233 310.0603 -88232.3723 -52650.4775 309.6173 -11654.5297 332.4083 456176.4185 -11.9261 -10.9048 SMD 3185200 -16.2666 -4.99325 -26.6981 0 -0 77.8498 PRESSURE: 3185200 -11175.1 -459.216 70.2357 -459.216 -11691.3 -172.415 63.6175 -166.25 -12869.2 GPRESSURE: 3185200 801.266 -356.89 147.415 -318.973 565.863 -190.043 21.5024 -113.721 -856.105 PRESSAVG: 3185200 621.855 -162.133 7.41094 -162.133 398.06 -15.4379 3.29479 -19.1803 -1026.09 GPRESSAVG: 3185200 626.819 -169.584 6.92415 -163.115 396.07 -12.4235 1.55967 -29.053 -1027.73 ENERGY: 3185200 6369.4513 12216.0072 5105.7163 251.3926 -113336.6515 1266.6186 0.9333 0.0000 35253.6582 -52872.8740 308.8706 -88126.5322 -52690.3007 309.6419 -11911.8543 170.3413 457745.6562 -2.0598 -1.6153 SMD 3185300 -16.3849 -4.60611 -26.6543 0 -0 62.282 PRESSURE: 3185300 -11697.5 -496.403 183.682 -496.403 -11508.7 -109.724 177.997 -103.815 -13585.3 GPRESSURE: 3185300 554.083 -262.3 -50.4519 -245.787 497.436 -181.846 17.0333 -203.865 -1404.34 PRESSAVG: 3185300 619.048 -344.269 68.4714 -344.269 466.952 14.1228 60.4857 18.2998 -1034.22 GPRESSAVG: 3185300 621.094 -339.9 53.9326 -345.096 471.573 17.6347 56.0569 13.1301 -1033.28 ENERGY: 3185300 6363.9370 12242.1832 5101.3899 251.9167 -113321.4000 1302.8494 0.8117 0.0000 35258.8274 -52799.4847 308.9159 -88058.3121 -52614.3964 309.5812 -12263.8356 -117.6070 457529.3210 17.2618 19.7940 SMD 3185400 -16.0201 -4.38069 -26.6951 0 -0 76.1041 PRESSURE: 3185400 -11635.7 -331.118 300.53 -331.118 -11747.2 88.127 296.578 94.04 -13250.9 GPRESSURE: 3185400 613.659 -66.3827 202.937 -131.488 146.145 117.872 84.6043 -91.7787 -1407.19 PRESSAVG: 3185400 596.201 -219.717 65.8144 -219.717 501.878 -27.9471 62.4702 -21.926 -1112.58 GPRESSAVG: 3185400 598.94 -218.831 70.3512 -214.574 496.575 -30.4825 71.0296 -9.96403 -1102.83 ENERGY: 3185400 6298.1047 12226.4205 4999.7899 244.8768 -113100.3494 1295.7462 0.3635 0.0000 35247.5519 -52787.4958 308.8171 -88035.0478 -52598.4563 309.0832 -12211.2740 -215.7941 457821.3296 -4.8347 -2.4376 SMD 3185500 -15.7299 -3.8573 -26.5383 0 -0 21.2869 PRESSURE: 3185500 -11524 -58.9386 121.312 -58.9386 -12032.8 139.225 113.988 134.098 -12035.8 GPRESSURE: 3185500 745.774 -77.1981 27.6841 -178.789 190.381 80.1905 37.331 310.605 -623.434 PRESSAVG: 3185500 614.329 -202.459 50.1086 -202.459 372.942 56.7834 44.6869 54.7176 -1006.05 GPRESSAVG: 3185500 605.576 -202.593 56.84 -214.865 376.59 70.5627 40.8069 45.9601 -1007.27 ENERGY: 3185500 6327.9522 12237.8328 5064.9457 236.1567 -113243.8081 1281.3092 0.6586 0.0000 35270.8649 -52824.0879 309.0214 -88094.9528 -52638.6698 308.9845 -11864.2115 104.2402 456243.8161 -6.2581 -8.3686 SMD 3185600 -15.8204 -3.30436 -26.6368 0 -0 55.1589 PRESSURE: 3185600 -11488.2 213.613 98.5196 213.613 -11718.8 -264.143 89.0827 -264.947 -13369.3 GPRESSURE: 3185600 710.639 121.24 22.6951 252.75 457.645 -115.261 1.11169 -166.394 -1289.79 PRESSAVG: 3185600 619.614 -163.12 34.092 -163.12 423.502 49.0457 23.8074 46.8639 -1006.82 GPRESSAVG: 3185600 620.553 -170.324 36.8793 -167.349 424.003 28.469 25.7375 58.3724 -1008.71 ENERGY: 3185600 6337.6384 12210.5717 5056.3973 253.4320 -113173.6769 1305.1727 0.5818 0.0000 35187.1257 -52822.7573 308.2877 -88009.8830 -52642.7368 309.5368 -12192.1241 -40.5011 455899.9098 12.1005 11.9482 SMD 3185700 -15.3997 -3.82318 -26.6643 0 -0 64.3831 PRESSURE: 3185700 -11886.2 -423.754 247.118 -423.754 -12395 -362.998 246.64 -361.493 -13585.9 GPRESSURE: 3185700 498.426 -245.912 -44.3151 -83.9916 -230.447 -166.214 211.972 -72.2671 -1613.07 PRESSAVG: 3185700 664.134 -205.954 57.2864 -205.954 351.182 -36.4803 53.4123 -33.4024 -1022.4 GPRESSAVG: 3185700 668.139 -198.586 45.1335 -186.413 345.3 -34.4861 48.3314 -30.8931 -1022.98 ENERGY: 3185700 6376.6677 12061.6137 5009.7655 240.8735 -112987.5166 1016.7346 1.0472 0.0000 35396.8763 -52883.9380 310.1254 -88280.8143 -52687.3058 308.9821 -12622.4010 -448.3623 457229.4878 -2.3621 -3.1817 SMD 3185800 -14.8276 -4.10172 -26.4588 0 0 -7.36581 PRESSURE: 3185800 -11336.7 -3.35697 64.9129 -3.35697 -11502 -399.456 74.5082 -398.071 -13105.3 GPRESSURE: 3185800 672.988 -84.8038 -54.4725 -9.19343 686.966 -181.283 65.5773 -270.84 -1092.82 PRESSAVG: 3185800 676.953 -134.366 -19.7284 -134.366 450.258 -19.7995 -15.126 -19.7227 -1034.02 GPRESSAVG: 3185800 672.092 -140.501 -13.7255 -146.751 451.849 -12.0443 -8.83328 -37.6924 -1037.3 ENERGY: 3185800 6368.9280 12161.4931 4993.5782 239.5919 -113353.9114 1260.9043 1.7495 0.0000 35409.2696 -52918.3968 310.2340 -88327.6664 -52736.9488 309.8204 -11981.3342 89.0432 456627.3273 31.0653 28.8794 SMD 3185900 -14.6541 -3.85854 -26.1912 0 0 -100.673 PRESSURE: 3185900 -11723.9 -102.607 -66.48 -102.607 -11692.7 145.013 -54.649 138.502 -12102.8 GPRESSURE: 3185900 743.766 7.30646 -39.9829 -121.727 536.871 223.499 96.0161 43.6072 -294.293 PRESSAVG: 3185900 558.152 -136.992 -19.6533 -136.992 360.875 31.345 -8.7355 27.6169 -920.891 GPRESSAVG: 3185900 561.698 -133.457 -15.4235 -139.42 367.141 30.2797 -7.27404 36.524 -923.95 ENERGY: 3185900 6378.1447 12118.4965 5010.8500 276.8882 -112904.4961 1076.2879 1.7941 0.0000 35161.0255 -52881.0092 308.0590 -88042.0347 -52703.6405 309.0814 -11839.8106 328.7814 457065.8216 -0.6210 1.6296 SMD 3186000 -15.2276 -3.87271 -25.9163 0 0 -196.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3186000 -11416.3 -110.702 7.80151 -110.702 -11725.4 -366.195 19.7658 -362.966 -13023.6 GPRESSURE: 3186000 806.114 -180.498 -1.09486 -49.9817 196.434 -308.407 71.6269 -141.044 -1075.89 PRESSAVG: 3186000 571.801 -95.8296 128.364 -95.8296 308.265 59.439 141.702 57.7214 -888.769 GPRESSAVG: 3186000 572.011 -89.907 131.344 -102.555 306.836 57.6147 136.988 52.2934 -885.359 TIMING: 3186000 CPU: 44209.5, 0.0228841/step Wall: 44209.5, 0.0228841/step, 25.8908 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3186000 6399.3184 12221.1362 5002.1577 250.0153 -113277.0180 1225.1184 1.9330 0.0000 35273.4042 -52903.9348 309.0436 -88177.3390 -52718.0154 309.1285 -12055.1020 -24.4476 456341.9314 -2.9011 -2.1710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3186000 WRITING COORDINATES TO DCD FILE AT STEP 3186000 WRITING COORDINATES TO RESTART FILE AT STEP 3186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3186000 FINISHED WRITING RESTART VELOCITIES SMD 3186100 -15.5225 -3.83815 -25.8361 0 0 -224.716 PRESSURE: 3186100 -11429.9 -84.5789 -36.4178 -84.5789 -11651 314.53 -25.1066 314.712 -12985.4 GPRESSURE: 3186100 767.119 46.3464 97.9834 -231.718 348.39 484.381 191.361 193.985 -1071.63 PRESSAVG: 3186100 664.856 -71.9673 46.7094 -71.9673 374.993 52.0278 55.9089 55.4313 -949.017 GPRESSAVG: 3186100 664.572 -75.5347 42.1468 -52.9565 372.683 41.6464 62.6895 56.563 -952.844 ENERGY: 3186100 6297.9731 12242.7653 5045.4221 250.6712 -113374.9984 1269.8599 2.0449 0.0000 35381.8713 -52884.3906 309.9940 -88266.2619 -52691.6562 309.8735 -12022.0643 14.6256 455844.0039 30.2773 28.1370 SMD 3186200 -15.1831 -4.25547 -26.5559 0 -0 24.9835 PRESSURE: 3186200 -11517.4 26.2703 219.244 26.2703 -11698.2 -200.611 226.182 -195.703 -13051.3 GPRESSURE: 3186200 489.823 -64.3583 370.614 -62.023 480.591 -261.098 145.597 -158.868 -1118.5 PRESSAVG: 3186200 641.71 24.5085 94.3376 24.5085 272.018 56.5805 105.89 58.4717 -996.062 GPRESSAVG: 3186200 641.867 34.2982 89.6692 15.2988 276.5 70.0239 97.1672 57.7613 -985.313 ENERGY: 3186200 6274.7442 12321.6099 5043.0831 248.1304 -113162.2476 1189.3899 1.3300 0.0000 35262.0299 -52821.9304 308.9440 -88083.9602 -52640.3420 309.2226 -12088.9789 -49.3611 456101.2565 -27.4447 -22.3155 SMD 3186300 -15.1015 -4.46254 -26.68 0 -0 67.7545 PRESSURE: 3186300 -11033.7 -147.42 127.7 -147.42 -11677.1 192.751 139.305 193.779 -13172.2 GPRESSURE: 3186300 1072.06 -54.8619 164.379 -156.962 515.252 239.394 137.415 107.852 -982.013 PRESSAVG: 3186300 695.36 -103.275 15.5213 -103.275 323.158 67.5928 24.6319 70.8425 -1061.98 GPRESSAVG: 3186300 695.332 -110.12 11.2764 -108.72 334.182 57.0262 34.0708 84.0734 -1071.24 ENERGY: 3186300 6295.6174 12361.6702 5067.3932 241.2402 -113235.1874 1105.9870 2.2677 0.0000 35328.3198 -52832.6918 309.5248 -88161.0115 -52651.7104 309.4703 -11961.0181 201.7676 455602.4381 -14.4872 -13.9083 SMD 3186400 -15.1919 -4.34058 -26.1754 0 0 -107.904 PRESSURE: 3186400 -11310.2 -643.695 246.687 -643.695 -11978 155.455 252.967 153.822 -13035.8 GPRESSURE: 3186400 1045.39 -571.586 178.167 -586.766 562.515 71.5361 53.7829 23.5185 -745.627 PRESSAVG: 3186400 737.456 -52.39 16.2139 -52.39 366.024 39.9386 26.6234 39.623 -1167.81 GPRESSAVG: 3186400 734.258 -56.1084 28.172 -44.6589 361.082 48.6731 7.81577 15.9397 -1164.84 ENERGY: 3186400 6439.1220 12163.3922 5064.3955 239.1872 -113365.2934 1362.9134 1.5331 0.0000 35449.9955 -52644.7547 310.5908 -88094.7502 -52459.4762 309.7334 -12108.0073 287.4250 455545.8827 -21.4447 -23.1655 SMD 3186500 -15.2765 -4.16538 -26.0876 0 0 -138.763 PRESSURE: 3186500 -11717.9 180.702 5.96768 180.702 -11935.5 -94.0962 10.1927 -91.9354 -13149.7 GPRESSURE: 3186500 393.59 97.5417 103.972 29.9316 234.482 64.8942 20.0291 34.54 -1344.51 PRESSAVG: 3186500 757.256 -42.97 -25.3774 -42.97 355.696 80.7665 -20.3105 82.0588 -1162.69 GPRESSAVG: 3186500 748.873 -46.9689 -27.9983 -48.8817 354.058 73.5562 -16.7205 104.754 -1161.24 ENERGY: 3186500 6461.2826 12192.1307 5033.3117 238.0442 -113288.5804 1190.9377 0.9662 0.0000 35410.1483 -52761.7590 310.2417 -88171.9072 -52577.5133 310.2102 -12267.7086 -238.8112 456426.4540 -16.5796 -19.4374 SMD 3186600 -15.1659 -4.00974 -25.9342 0 0 -192.372 PRESSURE: 3186600 -11563.5 -249.702 149.527 -249.702 -12363.2 250.27 153.075 251.144 -12664 GPRESSURE: 3186600 493.629 -230.546 156.766 -177.191 78.3585 85.9796 68.9368 222.459 -1067.83 PRESSAVG: 3186600 690.833 -34.9856 -31.4745 -34.9856 299.447 67.0568 -26.7067 64.6335 -938.26 GPRESSAVG: 3186600 696.58 -24.4151 -41.424 -36.1658 308.504 72.1456 -20.1394 56.1394 -942.281 ENERGY: 3186600 6403.0228 12242.9476 4979.4529 246.8146 -112988.1222 1116.7865 0.7224 0.0000 35234.0983 -52764.2771 308.6993 -87998.3754 -52576.1872 310.2711 -12196.8903 -165.2812 456321.6285 17.3398 20.9344 SMD 3186700 -14.9312 -3.90624 -26.3556 0 0 -46.3596 PRESSURE: 3186700 -11730.7 6.31879 -41.2935 6.31879 -12447.6 267.49 -34.3938 271.35 -12785.8 GPRESSURE: 3186700 830.68 -196.074 -100.446 -167.32 410.201 142.836 -92.6801 231.184 -751.599 PRESSAVG: 3186700 711.82 -48.9319 16.0757 -48.9319 345.735 169.883 21.8682 173.092 -1051.29 GPRESSAVG: 3186700 712.064 -54.9078 26.0306 -37.5162 346.746 163.482 22.3903 181.089 -1054.87 ENERGY: 3186700 6393.9111 12332.1773 4984.8482 252.8624 -113208.1621 1201.5968 1.0066 0.0000 35345.7761 -52695.9835 309.6777 -88041.7596 -52509.7591 310.3366 -12321.3546 163.0939 455235.4229 2.0897 1.3146 SMD 3186800 -14.6871 -3.9322 -26.8731 0 -0 133.082 PRESSURE: 3186800 -11632 -203.848 242.455 -203.848 -12290.1 671.252 246.153 671.251 -12920.7 GPRESSURE: 3186800 630.741 -269.453 162.924 -129.417 140.491 489.879 189.401 502.951 -949.964 PRESSAVG: 3186800 636.728 -123.71 -18.3244 -123.71 309.994 192.092 -11.6846 196.082 -1031.42 GPRESSAVG: 3186800 635.016 -117.052 -22.6439 -124.139 303.3 189.292 -11.2114 193.982 -1023.32 ENERGY: 3186800 6380.2275 12240.9878 5013.3084 242.4412 -112909.4508 1016.5867 0.9914 0.0000 35413.0292 -52601.8787 310.2669 -88014.9079 -52415.5130 310.6255 -12280.9379 -59.5773 456041.2902 -28.2330 -28.3358 SMD 3186900 -14.5844 -3.70352 -26.7517 0 -0 90.5562 PRESSURE: 3186900 -11770.3 -353.511 316.095 -353.511 -12243 206.84 323.246 199.075 -12881.8 GPRESSURE: 3186900 346.002 -184.085 136.42 -151.27 -21.7395 121.921 94.2173 199.009 -828.014 PRESSAVG: 3186900 600.318 -167.286 -17.4748 -167.286 407.398 75.9365 -11.9035 70.9559 -952.331 GPRESSAVG: 3186900 609.172 -169.084 -13.9852 -168.563 391.816 93.3412 -12.7213 65.0948 -947.585 ENERGY: 3186900 6423.2944 12275.3324 5065.9217 248.9424 -112960.4641 977.3591 0.8697 0.0000 35388.9720 -52579.7724 310.0562 -87968.7444 -52398.6155 310.6829 -12298.3961 -167.9174 454800.4119 18.4616 17.8010 SMD 3187000 -14.4404 -4.11204 -26.3679 0 0 -43.0947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3187000 -11551.4 -275.201 43.8901 -275.201 -12798.5 -84.8584 49.5166 -102.046 -12944.6 GPRESSURE: 3187000 282.24 -87.3386 9.44574 -70.9617 -419.013 34.3251 -36.0489 -2.56537 -989.447 PRESSAVG: 3187000 793.77 -215.18 -33.568 -215.18 193.916 143.434 -26.986 131.326 -986.959 GPRESSAVG: 3187000 785.76 -231.374 -36.6518 -213.698 212.178 132.296 -19.5601 135.543 -992.47 TIMING: 3187000 CPU: 44232.4, 0.022962/step Wall: 44232.4, 0.022962/step, 25.9726 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3187000 6323.0790 12292.4073 5061.3680 256.5250 -112596.3823 644.5466 1.2150 0.0000 35363.4442 -52653.7971 309.8325 -88017.2413 -52468.6967 310.3342 -12431.4824 -375.4067 456027.4367 0.2424 1.8227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3187000 WRITING COORDINATES TO DCD FILE AT STEP 3187000 WRITING COORDINATES TO RESTART FILE AT STEP 3187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3187000 FINISHED WRITING RESTART VELOCITIES SMD 3187100 -14.7811 -4.65841 -26.0186 0 0 -164.82 PRESSURE: 3187100 -11476.1 -381.789 -27.4028 -381.789 -12134.6 64.3263 -18.3577 51.4151 -12879.7 GPRESSURE: 3187100 825.735 -224.183 -69.2445 -284.935 137.614 143.853 -232.748 299.314 -782.973 PRESSAVG: 3187100 654.776 -162.689 -13.2423 -162.689 287.141 133.189 -8.22306 118.185 -890.464 GPRESSAVG: 3187100 656.945 -162.201 -1.46727 -163.056 277.888 140.246 -16.1383 109.211 -889.904 ENERGY: 3187100 6344.4741 12288.4896 5038.6791 260.1939 -113023.1080 1065.5948 1.1349 0.0000 35303.9415 -52720.6001 309.3112 -88024.5416 -52532.1167 310.6290 -12163.4584 60.1253 454860.8783 17.1510 14.9763 SMD 3187200 -15.0542 -4.34177 -25.8563 0 0 -221.539 PRESSURE: 3187200 -11512.6 -64.0803 -171.342 -64.0803 -11449.5 141.525 -157.721 133.146 -12694.4 GPRESSURE: 3187200 1156.77 53.9296 -93.9805 42.1245 765.263 149.255 -64.6229 -51.2652 -576.635 PRESSAVG: 3187200 625.619 -68.2047 -22.9988 -68.2047 291.839 87.1685 -6.64037 78.4739 -928.111 GPRESSAVG: 3187200 629.613 -67.974 -42.4787 -70.6132 287.007 86.3052 -2.70835 70.9805 -932.446 ENERGY: 3187200 6323.2436 12329.5643 5033.9609 263.8940 -113305.1076 1295.3975 1.0147 0.0000 35342.9501 -52715.0826 309.6529 -88058.0326 -52534.1213 310.3932 -11885.4911 448.4646 454332.3330 -3.5508 -5.2756 LDB: ============= START OF LOAD BALANCING ============== 44244.6 LDB: ============== END OF LOAD BALANCING =============== 44244.6 SMD 3187300 -15.1602 -3.65384 -25.9797 0 0 -179.006 PRESSURE: 3187300 -11588.8 53.4922 -351.761 53.4922 -11195.8 26.6842 -345.234 17.3709 -12942.4 GPRESSURE: 3187300 719.826 47.5636 -33.0396 94.6188 718.845 -63.6444 -110.152 -50.3541 -843.441 PRESSAVG: 3187300 692.584 -117.921 -14.0448 -117.921 272.503 187.94 -4.40009 177.39 -961.113 GPRESSAVG: 3187300 685.716 -115.097 -5.36426 -117.814 273.063 170.349 -1.57558 184.063 -959.721 ENERGY: 3187300 6382.4221 12185.3103 5058.1864 229.3194 -113251.3242 1288.0712 0.6143 0.0000 35316.7139 -52790.6866 309.4231 -88107.4005 -52605.1025 311.0388 -11909.0343 198.4099 455281.1553 1.3246 -0.3140 LDB: ============= START OF LOAD BALANCING ============== 44246.9 LDB: TIME 44246.9 LOAD: AVG 1.51716 MAX 1.546 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23184 LDB: TIME 44246.9 LOAD: AVG 1.51716 MAX 1.546 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23184 LDB: ============== END OF LOAD BALANCING =============== 44246.9 SMD 3187400 -14.7625 -3.44452 -26.9514 0 -0 158.216 PRESSURE: 3187400 -11235.5 -188.168 -703.141 -188.168 -12120.6 385.248 -707.036 381.545 -13250 GPRESSURE: 3187400 761.743 -104.453 -373.69 -56.1695 41.5474 318.502 -311.908 81.1775 -1006.73 PRESSAVG: 3187400 767.463 -131.606 -56.7242 -131.606 287.955 107.103 -54.5822 100.657 -1043.15 GPRESSAVG: 3187400 767.501 -128.846 -50.1797 -131.886 296.933 124.934 -57.1622 106.354 -1040.53 ENERGY: 3187400 6337.4475 12291.4669 5059.0816 231.6795 -113173.9930 1196.1058 1.0001 0.0000 35216.2428 -52840.9687 308.5428 -88057.2115 -52658.4777 309.9901 -12202.0142 -67.8134 455270.9189 4.0905 7.9691 SMD 3187500 -14.845 -3.39761 -26.9673 0 -0 163.364 PRESSURE: 3187500 -11361.1 401.464 -238.82 401.464 -12327.9 490.719 -240.357 498.806 -13387.9 GPRESSURE: 3187500 695.733 263.787 -99.1182 260.98 49.175 279.308 -19.9379 312.29 -1374.17 PRESSAVG: 3187500 813.491 -140.673 63.4597 -140.673 289.427 192.421 59.6243 196.673 -1007.04 GPRESSAVG: 3187500 820.548 -135.106 59.9922 -134.178 291.561 186.724 50.3987 194.709 -1006.16 ENERGY: 3187500 6368.7735 12281.5678 5017.5876 247.6690 -113186.1638 1116.0622 0.7381 0.0000 35382.4047 -52771.3609 309.9986 -88153.7656 -52579.4985 310.0019 -12358.9394 -209.7558 455806.4186 31.9581 35.3168 SMD 3187600 -15.7716 -3.62047 -26.9666 0 -0 162.794 PRESSURE: 3187600 -11182.1 -232.503 -114.351 -232.503 -11417.4 273.976 -118.52 282.945 -12915.9 GPRESSURE: 3187600 1342.19 -400.807 -12.1785 -257.908 789.506 8.23735 -5.65616 159.61 -1126.58 PRESSAVG: 3187600 794.929 -42.2464 20.3855 -42.2464 267.226 118.583 17.3757 127.168 -1091.84 GPRESSAVG: 3187600 799.486 -50.0711 20.116 -50.6483 256.267 118.522 23.2322 124.239 -1096.88 ENERGY: 3187600 6389.9932 12228.3783 5038.2338 251.4188 -113371.7294 1419.5403 0.7781 0.0000 35287.1746 -52756.2124 309.1643 -88043.3870 -52574.7176 310.1048 -11838.4410 335.0390 455098.7417 -9.8955 -13.7098 SMD 3187700 -16.0396 -3.73612 -27.0264 0 -0 183.221 PRESSURE: 3187700 -10907.7 84.453 -149.725 84.453 -11649.9 274.735 -158.097 288.159 -13133.8 GPRESSURE: 3187700 1044.41 112.587 -265.59 149.396 650.375 131.316 -254.198 188.396 -1020 PRESSAVG: 3187700 766.827 -138.325 -22.4466 -138.325 276.02 190.403 -30.2172 201.836 -1058.24 GPRESSAVG: 3187700 756.59 -132.261 -26.2266 -135.424 270.549 190.077 -34.3551 198.755 -1058.43 ENERGY: 3187700 6306.7188 12222.6298 5033.3557 248.2499 -113089.1294 1251.1923 1.4311 0.0000 35230.8178 -52794.7341 308.6705 -88025.5519 -52610.5204 309.3254 -11897.1399 224.9265 455452.7900 -5.1323 -10.4318 SMD 3187800 -15.3533 -3.32258 -26.8786 0 -0 131.514 PRESSURE: 3187800 -11111.8 95.8096 -150.07 95.8096 -12105.5 350.305 -152.473 355.677 -13431.7 GPRESSURE: 3187800 704.695 106.471 30.7575 251.743 347.231 256.807 -71.894 280.249 -1289.49 PRESSAVG: 3187800 720.078 -83.6498 -37.7963 -83.6498 345.795 129.175 -42.1268 142.265 -1128.95 GPRESSAVG: 3187800 719.437 -84.2387 -38.8513 -91.1766 352.203 130.357 -37.189 147.753 -1121.9 ENERGY: 3187800 6375.3022 12329.5106 5029.1837 268.2251 -113216.1358 1287.8465 1.5406 0.0000 35092.4363 -52832.0909 307.4581 -87924.5272 -52643.4573 309.4185 -12216.2984 -79.1866 455073.5969 -21.0246 -16.7528 SMD 3187900 -15.2502 -3.10323 -26.9103 0 -0 142.183 PRESSURE: 3187900 -11053.7 -442.558 -393.137 -442.558 -11726.1 142.797 -394.385 144.18 -12867 GPRESSURE: 3187900 897.505 -251.992 -239.173 -210.903 424.509 -130.721 -266.69 198.828 -901.636 PRESSAVG: 3187900 777.299 -52.9953 -108.342 -52.9953 332.539 76.0439 -113.815 75.9901 -1098.05 GPRESSAVG: 3187900 781.057 -49.3064 -91.7917 -43.1902 333.452 71.8516 -108.24 70.5509 -1104.67 ENERGY: 3187900 6332.2967 12308.9745 4997.3193 265.2175 -113225.6730 1390.0760 1.4455 0.0000 35163.7021 -52766.6414 308.0825 -87930.3435 -52586.6100 309.3794 -11882.2657 140.1261 455386.3345 3.9287 3.2809 SMD 3188000 -15.118 -3.29853 -26.3465 0 0 -54.0159 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3188000 -11126 -159.438 -9.01742 -159.438 -11746.8 255.647 -4.51662 256.88 -13302.3 GPRESSURE: 3188000 887.918 -206.008 -100.445 -291.283 494.877 -24.5549 -151.703 75.3358 -934.674 PRESSAVG: 3188000 830.101 0.827527 8.23723 0.827527 223.66 173.516 9.29887 173.88 -1141.95 GPRESSAVG: 3188000 825.744 5.73368 4.09406 -9.55214 227.244 173.731 4.43458 186.701 -1138.47 TIMING: 3188000 CPU: 44255.4, 0.0229887/step Wall: 44255.4, 0.0229887/step, 25.9964 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3188000 6397.5847 12288.4046 5050.5388 269.8229 -113201.0462 1243.7992 1.3825 0.0000 35246.5193 -52702.9942 308.8081 -87949.5134 -52520.6099 310.1666 -12058.3579 149.3734 455234.4507 -29.3959 -28.4923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3188000 WRITING COORDINATES TO DCD FILE AT STEP 3188000 WRITING COORDINATES TO RESTART FILE AT STEP 3188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3188000 FINISHED WRITING RESTART VELOCITIES SMD 3188100 -15.2214 -3.64091 -26.0881 0 0 -144.136 PRESSURE: 3188100 -11131.4 52.5109 -60.6795 52.5109 -11604.7 25.012 -55.5529 22.5518 -13439.7 GPRESSURE: 3188100 830.665 85.2708 31.6666 -7.16112 474.745 28.2958 74.1309 63.9437 -1179.79 PRESSAVG: 3188100 674.54 21.1186 -78.4329 21.1186 276.921 46.5717 -70.976 45.0455 -1005.01 GPRESSAVG: 3188100 685.577 16.9427 -92.1021 22.399 278.387 52.6747 -67.116 38.7666 -1003.95 ENERGY: 3188100 6427.6615 12209.0876 5016.7034 249.3801 -113031.4318 1060.7160 0.5266 0.0000 35211.6880 -52855.6686 308.5029 -88067.3566 -52666.8130 309.7485 -12058.5780 41.8745 455411.4679 -17.8481 -13.3284 SMD 3188200 -15.5339 -3.46004 -26.4394 0 0 -22.4529 PRESSURE: 3188200 -11389.3 -81.4115 -113.247 -81.4115 -11959.1 -526.147 -112.371 -535.03 -13497.6 GPRESSURE: 3188200 584.95 -210.055 -56.7358 -268.603 295.33 -170.811 -8.62704 -73.5375 -1396.56 PRESSAVG: 3188200 753.926 -40.4385 -67.9862 -40.4385 283.544 14.3257 -65.5367 7.46896 -1044.76 GPRESSAVG: 3188200 751.003 -47.4139 -60.9024 -35.6671 283.111 9.12317 -66.4222 1.32095 -1047.86 ENERGY: 3188200 6356.4001 12207.1326 5009.7264 246.0509 -112919.4157 1002.0843 0.7532 0.0000 35270.1271 -52827.1410 309.0149 -88097.2681 -52639.0400 309.5621 -12282.0233 -172.0943 455569.0774 -2.4309 -4.5807 SMD 3188300 -15.5849 -3.12611 -26.5544 0 -0 17.1618 PRESSURE: 3188300 -11670.4 318.415 -131.883 318.415 -11441.9 -123.117 -137.726 -138.096 -13135.7 GPRESSURE: 3188300 804.106 44.8666 -65.8345 182.68 584.579 -42.8323 -90.4454 131.346 -610.977 PRESSAVG: 3188300 781.61 18.2983 -20.2505 18.2983 316.693 -3.69191 -22.7308 -16.1885 -1038.66 GPRESSAVG: 3188300 783.442 19.7914 -23.3324 19.4517 314.04 1.70185 -24.7902 -5.0257 -1031.89 ENERGY: 3188300 6405.3950 12321.8269 4980.6329 236.2635 -113344.7005 1262.3426 1.1800 0.0000 35188.1069 -52948.9527 308.2963 -88137.0596 -52763.0046 309.4961 -12082.6657 259.2359 454566.0640 19.8812 21.8628 SMD 3188400 -15.0959 -3.56176 -26.479 0 0 -9.36506 PRESSURE: 3188400 -11561.1 -13.6846 4.46504 -13.6846 -12154.2 -85.432 2.92076 -98.2214 -13015 GPRESSURE: 3188400 603.73 -22.2114 89.7531 -250.53 191.257 -207.871 66.596 -57.6636 -974.91 PRESSAVG: 3188400 722.819 -37.7922 -30.2493 -37.7922 309.711 2.85667 -32.0144 -11.2313 -977.201 GPRESSAVG: 3188400 727.129 -34.0508 -30.8099 -41.8316 302.266 2.4237 -32.7378 -24.5282 -985.882 ENERGY: 3188400 6359.4851 12190.7780 4942.0688 265.3412 -112973.6745 995.7547 0.7233 0.0000 35303.4934 -52916.0301 309.3073 -88219.5235 -52729.9652 309.6529 -12243.4321 -59.9746 456080.7658 18.4433 14.5044 SMD 3188500 -15.2446 -3.71352 -26.1978 0 0 -107.42 PRESSURE: 3188500 -11748.1 60.744 -197.679 60.744 -11563.4 -299.173 -197.282 -319.703 -13206.8 GPRESSURE: 3188500 631.703 51.7079 23.375 67.026 730.854 -199.685 32.8371 -159.231 -936.2 PRESSAVG: 3188500 747.968 -62.7797 -37.0341 -62.7797 233.834 -28.5967 -36.2283 -44.9915 -1054.23 GPRESSAVG: 3188500 734.766 -59.5185 -36.2262 -62.2083 234.335 -29.502 -37.4466 -40.8575 -1056.74 ENERGY: 3188500 6296.6697 12299.6582 5015.2910 252.8119 -113475.9426 1371.3341 0.8991 0.0000 35272.4546 -52966.8242 309.0353 -88239.2787 -52785.1707 309.4865 -12172.7593 142.1191 454896.3344 -24.1435 -29.2127 SMD 3188600 -15.671 -4.02093 -26.3886 0 0 -41.4949 PRESSURE: 3188600 -11378.3 89.6463 419.242 89.6463 -12239.9 9.60052 415.75 2.4082 -13242.3 GPRESSURE: 3188600 987.115 162.875 395.808 15.3225 264.612 58.8981 411.006 -67.3792 -922.032 PRESSAVG: 3188600 745.814 -41.5458 56.5231 -41.5458 398.839 -121.575 56.8498 -132.374 -1186.32 GPRESSAVG: 3188600 750.639 -44.5528 51.5519 -33.2335 400.797 -124.214 63.7515 -125.452 -1178.48 ENERGY: 3188600 6357.8572 12191.8888 5008.6927 237.0042 -113828.4816 1656.4741 0.5648 0.0000 35328.2981 -53047.7016 309.5246 -88375.9997 -52862.4325 309.5755 -12286.8227 109.8984 453998.6259 -13.8892 -9.0162 SMD 3188700 -15.1381 -3.67632 -26.4448 0 0 -22.3036 PRESSURE: 3188700 -11447.3 192.372 -213.531 192.372 -11636.5 -174.53 -214.793 -181.613 -13499.1 GPRESSURE: 3188700 443.22 195.486 -339.277 114.193 379.126 -200.671 -132.44 -239.612 -1398.31 PRESSAVG: 3188700 778.665 -3.68715 66.7639 -3.68715 280.254 -76.9965 65.8068 -83.3208 -1093.19 GPRESSAVG: 3188700 772.004 5.37857 78.3673 -10.4 278.739 -77.4699 57.437 -84.2554 -1091.17 ENERGY: 3188700 6270.4398 12271.4838 5019.4548 246.5984 -113139.0174 1044.8896 0.3649 0.0000 35281.0995 -53004.6865 309.1111 -88285.7860 -52809.7531 309.2671 -12194.2897 -191.9864 456427.3901 -11.4239 -13.4746 SMD 3188800 -14.7338 -3.97993 -26.4837 0 0 -9.14524 PRESSURE: 3188800 -11670.7 324.548 -50.5963 324.548 -12049.7 73.8258 -50.1033 82.3474 -13174.4 GPRESSURE: 3188800 393.174 206.295 24.7681 182.642 362.978 -23.1527 143.007 194.709 -1158.22 PRESSAVG: 3188800 884.329 29.8016 133.547 29.8016 349.075 -7.30751 132.208 -6.52778 -1258.17 GPRESSAVG: 3188800 900.31 16.4829 126.935 29.5009 349.739 -8.74502 141.385 1.63732 -1260.13 ENERGY: 3188800 6393.9710 12130.1431 4957.4348 237.5827 -113414.8567 1278.5506 0.4104 0.0000 35361.3783 -53055.3857 309.8144 -88416.7640 -52860.5020 308.8313 -12298.2529 -134.0209 454817.5391 -8.2556 -3.3595 SMD 3188900 -14.5899 -4.04883 -26.8919 0 -0 132.307 PRESSURE: 3188900 -11359.2 65.397 468.772 65.397 -11459.2 394.737 464.689 398.725 -13630.1 GPRESSURE: 3188900 720.121 -65.1197 315.798 -11.649 393.468 485.617 292.147 290.356 -1347.21 PRESSAVG: 3188900 902.746 55.4726 19.2674 55.4726 333.163 -72.2066 17.8105 -71.2341 -1309.57 GPRESSAVG: 3188900 903.373 58.134 12.7293 44.4013 340.139 -71.2804 8.57056 -75.9674 -1311.13 ENERGY: 3188900 6303.2564 12292.1420 4999.9623 253.1106 -113000.3979 994.1843 0.3874 0.0000 35085.8295 -53071.5253 307.4002 -88157.3547 -52885.6611 308.5831 -12149.4864 -77.8727 456131.9656 -24.5527 -22.5403 SMD 3189000 -14.5585 -3.45348 -26.8417 0 -0 114.539 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3189000 -11624.1 -204.746 -250.553 -204.746 -11839.3 196.515 -263.859 213.76 -13284.2 GPRESSURE: 3189000 790.534 12.7057 -250.945 -130.475 343.962 129.098 -81.7277 120.548 -899.619 PRESSAVG: 3189000 872.741 19.9581 118.297 19.9581 454.148 70.4678 108.814 85.294 -1179.38 GPRESSAVG: 3189000 861.581 18.3564 121.308 35.2752 445.885 66.7893 121.201 77.5858 -1173.56 TIMING: 3189000 CPU: 44278.4, 0.0229126/step Wall: 44278.4, 0.0229126/step, 25.904 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3189000 6308.2797 12205.6153 4988.5332 243.9409 -113542.9600 1383.2408 1.4405 0.0000 35341.3389 -53070.5706 309.6388 -88411.9095 -52881.8281 309.3900 -12249.2142 78.2923 455222.9106 49.1690 44.6356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3189000 WRITING COORDINATES TO DCD FILE AT STEP 3189000 WRITING COORDINATES TO RESTART FILE AT STEP 3189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3189000 FINISHED WRITING RESTART VELOCITIES SMD 3189100 -14.4224 -2.96028 -26.9537 0 -0 153.098 PRESSURE: 3189100 -12093.1 -70.4518 -218.277 -70.4518 -12565.8 149.683 -230.063 179.222 -14054.1 GPRESSURE: 3189100 382.144 -43.0953 -88.5908 83.3971 12.1308 70.4332 -51.826 120.447 -1372.16 PRESSAVG: 3189100 866.64 30.1848 -34.0926 30.1848 415.136 -25.3448 -48.5964 -0.199106 -1270.23 GPRESSAVG: 3189100 864.55 36.6817 -24.352 36.9336 419.011 -24.5546 -60.034 9.01337 -1275.26 ENERGY: 3189100 6454.5160 12244.4996 5020.3630 233.6221 -113385.0861 1178.5697 2.1792 0.0000 35197.6695 -53053.6671 308.3801 -88251.3365 -52870.6428 309.6705 -12904.3547 -325.9603 454957.2916 3.8483 2.7667 SMD 3189200 -14.3561 -3.01478 -26.9126 0 -0 138.488 PRESSURE: 3189200 -10816.2 -136.975 -11.1542 -136.975 -11441.8 -82.0172 -25.7868 -65.4337 -13754 GPRESSURE: 3189200 1418.55 -68.1618 56.1184 -103.662 841.599 -44.7692 61.1049 -218.285 -981.691 PRESSAVG: 3189200 821.719 -34.0344 -32.5192 -34.0344 379.333 8.28572 -45.5306 31.9093 -1283.86 GPRESSAVG: 3189200 817.036 -35.8141 -44.3806 -41.7017 374.309 13.7635 -33.8034 29.7181 -1278.98 ENERGY: 3189200 6438.9055 12213.8735 4955.3688 247.1912 -113409.8611 1362.6691 1.3656 0.0000 35196.1690 -52994.3184 308.3669 -88190.4874 -52816.4697 309.2035 -12004.0002 426.1524 454522.0667 -27.6029 -29.2100 SMD 3189300 -14.6396 -3.03478 -26.6186 0 -0 35.9998 PRESSURE: 3189300 -11468.6 -8.22105 2.00855 -8.22105 -11532.5 -208.448 -9.21702 -196.033 -13737.5 GPRESSURE: 3189300 656.198 22.7939 -38.4525 -167.9 545.047 -135.245 26.7963 -189.506 -1374.83 PRESSAVG: 3189300 887.854 57.5725 -79.3589 57.5725 420.634 -43.4431 -91.9439 -32.5258 -1161.26 GPRESSAVG: 3189300 890.385 62.6578 -75.606 46.5339 414.672 -48.437 -94.8042 -32.2706 -1169.09 ENERGY: 3189300 6497.2662 12244.0640 4947.5166 257.8496 -113317.1185 1029.8309 1.2185 0.0000 35220.5323 -53118.8404 308.5804 -88339.3727 -52930.3996 309.1547 -12246.2011 -57.8603 455837.3183 49.0754 45.3232 SMD 3189400 -14.432 -3.37755 -26.4782 0 0 -13.1196 PRESSURE: 3189400 -11512.4 108.685 -31.4639 108.685 -12014 -120.215 -37.5589 -107.671 -13268.2 GPRESSURE: 3189400 431.339 205.487 -1.91388 118.955 -39.0489 107.227 -135.1 5.93018 -1238.8 PRESSAVG: 3189400 793.53 137.001 25.4245 137.001 383.493 -2.14128 16.2745 11.1461 -1199.48 GPRESSAVG: 3189400 797.226 127.1 21.9383 148.523 397.641 4.20565 4.26976 16.5159 -1190.53 ENERGY: 3189400 6439.0348 12209.6837 5046.7242 261.3922 -113653.5205 1333.1780 1.1073 0.0000 35315.9694 -53046.4307 309.4166 -88362.4001 -52861.3984 308.9298 -12264.8513 -282.1683 455027.7425 -7.4854 1.4449 SMD 3189500 -14.8195 -3.57943 -26.5977 0 -0 28.0472 PRESSURE: 3189500 -11061.8 -116.3 -109.873 -116.3 -11850 46.014 -116.966 55.2329 -12930.2 GPRESSURE: 3189500 771.143 -110.811 -81.115 -13.5274 205.923 36.8637 -87.3163 -46.0637 -1106.3 PRESSAVG: 3189500 844.552 87.5611 9.82317 87.5611 395.218 51.3638 4.4287 57.6124 -1178.44 GPRESSAVG: 3189500 848.756 89.3844 15.1896 87.7431 392.384 45.3882 4.64744 47.4928 -1187.9 ENERGY: 3189500 6483.9194 12153.6859 4999.2155 253.8891 -113482.4783 1275.0508 2.0696 0.0000 35313.8670 -53000.7809 309.3981 -88314.6479 -52820.4901 309.5575 -11947.3398 -43.0765 454304.0836 20.4436 17.7454 SMD 3189600 -14.9112 -3.49877 -26.9273 0 -0 142.185 PRESSURE: 3189600 -11631.5 26.4583 380.407 26.4583 -12290.4 -64.3935 373.184 -55.8501 -13792.1 GPRESSURE: 3189600 455.625 -40.9425 181.152 -156.073 -207.585 161.541 337.687 -68.8634 -1788.22 PRESSAVG: 3189600 952.158 47.5053 -54.3711 47.5053 396.525 -34.5565 -61.2878 -24.6344 -1270.15 GPRESSAVG: 3189600 951.511 52.0388 -52.9464 42.6007 397.527 -34.9588 -57.7785 -28.7385 -1266.07 ENERGY: 3189600 6469.4014 12308.0141 4992.6398 240.3025 -113357.5443 1054.5396 1.1470 0.0000 35204.8822 -53086.6176 308.4433 -88291.4999 -52901.9559 310.0739 -12571.3740 -513.3931 455063.2609 26.1781 27.6569 SMD 3189700 -14.9019 -3.62521 -26.7331 0 -0 74.3723 PRESSURE: 3189700 -10807.6 104.471 349.293 104.471 -11811 375.259 349.549 378.977 -13313.4 GPRESSURE: 3189700 1228.9 -9.72125 58.9382 32.2816 558.49 164.968 -57.0853 358.982 -1167.67 PRESSAVG: 3189700 853.634 112.791 -32.3116 112.791 461.148 -42.9659 -37.9979 -37.5853 -1149.21 GPRESSAVG: 3189700 848.883 107.962 -40.3099 108.68 459.612 -36.2105 -36.6642 -29.6034 -1144.08 ENERGY: 3189700 6414.1193 12282.1166 4972.5287 251.0769 -113305.3029 1287.8642 0.7191 0.0000 34985.4365 -53111.4416 306.5206 -88096.8781 -52928.0357 308.8397 -11977.3419 206.5734 454942.6658 55.1902 54.8044 SMD 3189800 -14.6164 -4.18867 -26.5709 0 -0 17.6921 PRESSURE: 3189800 -11311.2 226.244 127.83 226.244 -11698.4 -12.7692 129.859 -3.7383 -13364.4 GPRESSURE: 3189800 940.741 174.965 210.672 181.761 564.911 121.918 71.0118 113.628 -883.097 PRESSAVG: 3189800 756.012 41.124 -60.1266 41.124 345.787 45.6633 -57.0844 52.2648 -1131.86 GPRESSAVG: 3189800 761.978 42.416 -55.7278 46.3341 344.176 43.8842 -54.5617 44.995 -1134.22 ENERGY: 3189800 6381.1629 12270.4955 5003.9658 255.9522 -113551.4222 1207.6188 0.5448 0.0000 35288.9170 -53142.7652 309.1795 -88431.6822 -52965.8338 308.1096 -12124.6858 207.5183 454589.7115 -10.0205 -9.3558 SMD 3189900 -14.4315 -4.403 -26.7006 0 -0 62.3943 PRESSURE: 3189900 -11689.9 14.756 117.923 14.756 -12807.3 324.812 112.041 348.533 -14189.8 GPRESSURE: 3189900 696.604 79.7626 1.08859 60.7627 -376.657 132.826 177.167 222.107 -1580.32 PRESSAVG: 3189900 777.811 31.1437 19.8831 31.1437 264.947 27.8155 14.8416 44.2341 -1050.93 GPRESSAVG: 3189900 775.069 39.7352 7.72971 31.6666 263.224 33.8305 11.7965 37.5001 -1054.71 ENERGY: 3189900 6428.0272 12336.4911 4983.9872 260.2826 -113109.9730 949.2027 1.2170 0.0000 34986.5687 -53164.1964 306.5306 -88150.7651 -52975.3620 308.9997 -12895.6820 -420.1246 456286.3254 -2.7227 -5.4734 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3190000 -14.0608 -4.1707 -26.6738 0 -0 52.7255 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3190000 -12175.9 -303.862 35.2649 -303.862 -12374.7 323.83 22.9095 342.165 -13120.1 GPRESSURE: 3190000 160.136 -192.881 72.956 -196.084 92.5329 109.144 -78.6461 179.216 -930.575 PRESSAVG: 3190000 765.542 -11.9292 -33.8851 -11.9292 408.74 69.1967 -41.0543 88.5949 -1182.3 GPRESSAVG: 3190000 765.317 -15.8077 -27.8073 9.215 406.692 64.5157 -43.7041 94.3746 -1183.72 TIMING: 3190000 CPU: 44301.3, 0.0229921/step Wall: 44301.3, 0.0229921/step, 25.9875 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190000 6441.5639 12187.6303 5017.1532 255.0162 -113761.4705 1341.4521 1.3458 0.0000 35312.7374 -53204.5716 309.3882 -88517.3089 -53013.6489 308.1625 -12556.9094 -225.9689 455482.0644 -2.6744 -3.9026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3190000 WRITING COORDINATES TO DCD FILE AT STEP 3190000 WRITING COORDINATES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART VELOCITIES SMD 3190100 -14.1252 -4.05518 -26.4658 0 0 -19.8843 PRESSURE: 3190100 -11434.6 157.842 -124 157.842 -12843.2 200.483 -140.224 207.458 -13244.7 GPRESSURE: 3190100 633.537 0.0109607 20.5375 257.426 -295.916 -128.58 -13.2419 62.3434 -998.318 PRESSAVG: 3190100 802.967 6.51196 70.7227 6.51196 346.4 96.1954 58.1141 111.684 -1168.35 GPRESSAVG: 3190100 803.882 -5.41386 62.6366 -14.1918 345.118 94.5427 58.0627 117.851 -1171.46 ENERGY: 3190100 6393.3762 12285.3489 4983.4398 223.3777 -113394.9606 1159.3554 1.5615 0.0000 35157.7177 -53190.7835 308.0301 -88348.5012 -53009.2925 309.0782 -12507.4903 -220.2324 454675.6197 -6.3287 -7.4851 SMD 3190200 -14.3264 -4.27667 -26.4285 0 0 -33.1756 PRESSURE: 3190200 -11117.8 -103.494 -245.2 -103.494 -12164.2 -174.728 -252.512 -170.926 -12690.6 GPRESSURE: 3190200 979.86 -276.894 -171.957 -192.088 316.116 -121.312 -126.632 -188.165 -677.824 PRESSAVG: 3190200 764.35 20.1065 -89.7056 20.1065 223.625 146.198 -101.618 151.057 -1004.23 GPRESSAVG: 3190200 766.714 26.2537 -77.8485 12.8633 228.159 142.855 -104.863 152.771 -1005.96 ENERGY: 3190200 6339.8950 12172.6141 5030.3356 240.7366 -113130.2303 1006.8741 1.2881 0.0000 35070.4098 -53268.0769 307.2651 -88338.4867 -53079.3912 307.7984 -11990.8741 206.0506 455225.5192 -5.4186 -3.6972 SMD 3190300 -14.5324 -4.79666 -26.369 0 0 -54.1982 PRESSURE: 3190300 -11692.7 -101.98 -181.96 -101.98 -11505.8 742.903 -178.506 735.476 -13718.4 GPRESSURE: 3190300 385.786 -97.9985 -55.8584 -232.494 343.029 444.294 -203.732 424.376 -1737.82 PRESSAVG: 3190300 847.517 -25.2825 -64.45 -25.2825 354.849 153.475 -66.4939 152.356 -1157.92 GPRESSAVG: 3190300 839.535 -25.6309 -72.6983 -18.7425 345.767 155.535 -60.269 136.161 -1154.89 ENERGY: 3190300 6426.0924 12291.3307 5020.6659 256.6826 -113516.9699 1176.2265 0.8016 0.0000 35045.0436 -53300.1267 307.0429 -88345.1703 -53121.0024 307.7214 -12305.6314 -336.3362 455028.5992 14.8142 10.1388 SMD 3190400 -15.0128 -4.94787 -25.9073 0 0 -214.925 PRESSURE: 3190400 -10939.5 -417.586 19.3686 -417.586 -11827.1 224.097 12.5499 209.49 -12701.4 GPRESSURE: 3190400 1156.92 -236.209 -21.357 -339.698 495.202 96.0962 44.7397 238.976 -725.145 PRESSAVG: 3190400 727.121 -26.4012 -61.7028 -26.4012 250.806 117.344 -65.6966 105.422 -1068 GPRESSAVG: 3190400 730.478 -17.7645 -58.4761 -30.297 261.177 119.858 -70.0858 127.173 -1065.44 ENERGY: 3190400 6486.1625 12262.3342 4988.7777 241.7838 -113666.4532 1299.9490 2.2433 0.0000 35086.5266 -53298.6762 307.4063 -88385.2028 -53123.3382 308.8288 -11822.6988 308.9936 454112.8944 -30.0253 -24.5940 SMD 3190500 -14.6739 -5.03566 -26.173 0 0 -122.991 PRESSURE: 3190500 -11187.3 -73.1829 -448.35 -73.1829 -11909.2 176.786 -446.009 164.446 -12679.5 GPRESSURE: 3190500 780.857 -35.4072 -563.224 -65.7008 421.836 42.2753 -460.568 196.973 -483.472 PRESSAVG: 3190500 655.512 90.1718 -41.6456 90.1718 375.84 89.2376 -42.9641 77.8643 -1010.53 GPRESSAVG: 3190500 657.368 82.424 -43.3823 95.0544 375.063 94.1624 -41.3997 77.5217 -1000.98 ENERGY: 3190500 6384.0889 12215.1646 4983.9597 237.0440 -113714.2524 1229.2616 1.4344 0.0000 35272.8765 -53390.4228 309.0390 -88663.2993 -53194.8625 308.7371 -11925.3538 239.7402 454420.7406 6.9407 10.4821 SMD 3190600 -14.3849 -4.67178 -26.4872 0 0 -14.1754 PRESSURE: 3190600 -11028 -0.687681 -123.862 -0.687681 -11829.6 440.162 -118.13 437.605 -13427.6 GPRESSURE: 3190600 892.135 101.367 -253.801 107.728 444.298 241.336 -215.793 306.957 -1021.54 PRESSAVG: 3190600 839.515 20.8508 -24.0574 20.8508 190.558 127.056 -22.6576 118.988 -1064.38 GPRESSAVG: 3190600 841.533 20.9957 -12.219 2.69305 194.191 123.337 -22.5966 107.847 -1074.4 ENERGY: 3190600 6511.9132 12109.7977 5007.6895 253.0096 -113536.8759 1148.8692 1.3237 0.0000 35083.3706 -53420.9025 307.3787 -88504.2731 -53234.0654 308.7421 -12095.0666 104.9639 454392.3940 -11.4367 -12.8926 SMD 3190700 -14.1846 -4.16738 -26.2968 0 0 -80.6519 PRESSURE: 3190700 -11874.9 175.406 -348.569 175.406 -11969.4 491.633 -343.649 494.202 -13626.4 GPRESSURE: 3190700 382.656 -9.46474 -256.431 -37.558 501.166 371.349 -168.917 490.862 -1385.84 PRESSAVG: 3190700 671.32 47.1745 -176.465 47.1745 425.633 90.5869 -170.536 91.7979 -1055.77 GPRESSAVG: 3190700 679.4 47.9513 -180.132 56.6729 425.042 85.9925 -167.094 102.834 -1051.42 ENERGY: 3190700 6587.5889 12184.0196 5030.8976 263.2885 -113401.9635 999.4650 0.6882 0.0000 35022.8835 -53313.1322 306.8487 -88336.0157 -53131.8320 308.3446 -12490.1996 -167.3409 454657.4723 13.7288 17.6728 SMD 3190800 -14.2491 -4.06808 -26.3337 0 0 -68.1927 PRESSURE: 3190800 -12484.3 253.857 -180.163 253.857 -12313.6 173.869 -178.211 167.063 -14147 GPRESSURE: 3190800 -107.587 106.653 111.236 108.462 -126.298 323.425 31.0594 216.138 -2104.17 PRESSAVG: 3190800 755.147 6.88423 53.949 6.88423 462.17 227.119 56.9619 228.785 -1185.86 GPRESSAVG: 3190800 756.27 8.65607 55.5317 13.8874 454.085 226.606 46.3126 221.975 -1190.51 ENERGY: 3190800 6446.4325 12315.4816 5038.6335 228.3299 -113513.5375 1080.7233 0.5085 0.0000 35104.2108 -53299.2175 307.5613 -88403.4283 -53112.9467 308.2768 -12981.6197 -779.3518 455264.4304 10.4863 6.6140 SMD 3190900 -14.4422 -4.20665 -26.6306 0 -0 34.5976 PRESSURE: 3190900 -11295.2 -122.583 -37.8823 -122.583 -11497.7 40.5461 -34.1322 28.3046 -13236.2 GPRESSURE: 3190900 1121.93 -83.4487 96.4787 -37.6668 764.378 66.3823 118.046 247.825 -862.655 PRESSAVG: 3190900 709.969 12.3674 49.6084 12.3674 456.906 177.756 51.2686 165.788 -1138.11 GPRESSAVG: 3190900 698.278 17.159 50.1146 7.53809 456.009 174.219 53.8468 168.48 -1133.16 ENERGY: 3190900 6381.2859 12088.6467 5063.9868 248.7657 -113721.3197 1439.4094 0.5310 0.0000 35090.3842 -53408.3101 307.4401 -88498.6942 -53222.8942 308.1059 -12009.7063 341.2185 454358.5007 9.5874 7.0439 SMD 3191000 -14.6134 -3.9744 -26.6554 0 -0 42.8621 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3191000 -11435 95.5847 -73.6867 95.5847 -11729.7 180.972 -74.5974 165.24 -12912.4 GPRESSURE: 3191000 872.069 -129.548 81.0962 124.832 572.731 317.115 19.7633 164.187 -756.475 PRESSAVG: 3191000 732.563 62.4263 27.3656 62.4263 325.677 175.474 29.6509 163.516 -1117.95 GPRESSAVG: 3191000 729.995 55.2685 31.3751 62.82 334.011 185.024 26.1003 157.329 -1116.18 TIMING: 3191000 CPU: 44324.5, 0.0231172/step Wall: 44324.5, 0.0231172/step, 26.1224 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3191000 6454.1589 12328.6959 5001.5004 260.6844 -113927.4332 1456.0586 1.4881 0.0000 35031.9346 -53392.9122 306.9280 -88424.8468 -53210.9106 308.0996 -12025.6857 229.4417 454787.4937 -19.9033 -17.3920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3191000 WRITING COORDINATES TO DCD FILE AT STEP 3191000 WRITING COORDINATES TO RESTART FILE AT STEP 3191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3191000 FINISHED WRITING RESTART VELOCITIES SMD 3191100 -14.2068 -4.03206 -26.7545 0 -0 76.9549 PRESSURE: 3191100 -11630.1 -5.40887 215.499 -5.40887 -11587.8 -264.445 213.393 -273.594 -13032 GPRESSURE: 3191100 773.644 113.294 508.321 -194.515 632.736 -220.019 310.931 -56.167 -1030.53 PRESSAVG: 3191100 765.325 41.3237 -0.734172 41.3237 434.934 188.769 -3.14476 174.049 -1166.12 GPRESSAVG: 3191100 765.975 54.9181 -22.3685 38.2029 435.487 187.599 0.327207 176.364 -1168.24 ENERGY: 3191100 6437.7843 12174.1855 4990.6686 241.7236 -113804.6012 1439.6831 0.7101 0.0000 35187.4932 -53332.3529 308.2909 -88519.8461 -53147.1777 308.9410 -12083.3151 125.2820 454310.0034 11.3812 11.0746 SMD 3191200 -14.2109 -4.03913 -26.4783 0 0 -19.3501 PRESSURE: 3191200 -11928.8 140.948 329.259 140.948 -12086.9 2.93968 330.797 4.96864 -13536.5 GPRESSURE: 3191200 398.715 150.568 169.508 171.982 375.394 -89.6308 235.419 -172.401 -1331.36 PRESSAVG: 3191200 666.268 19.6267 75.7089 19.6267 360.752 120.286 74.5103 113.236 -1016 GPRESSAVG: 3191200 672.017 14.4017 79.7169 24.7676 359.987 116.653 75.8461 115.618 -1019.78 ENERGY: 3191200 6428.4488 12160.9923 4993.1629 245.2110 -113570.6429 1223.9366 1.5528 0.0000 35139.1839 -53378.1546 307.8677 -88517.3385 -53193.5906 308.9213 -12517.3842 -185.7515 455198.3859 3.6725 4.0754 LDB: ============= START OF LOAD BALANCING ============== 44336.7 LDB: ============== END OF LOAD BALANCING =============== 44336.7 SMD 3191300 -13.8758 -4.17409 -26.2815 0 0 -88.0583 PRESSURE: 3191300 -11648.4 -161.317 520.688 -161.317 -11948 86.0432 515.588 83.2017 -12906.1 GPRESSURE: 3191300 568.574 -114.309 381.356 5.06025 622.955 147.146 362.953 244.589 -571.053 PRESSAVG: 3191300 621.306 -100.053 134.232 -100.053 258.168 131.168 131.982 131.324 -980.814 GPRESSAVG: 3191300 619.346 -108.834 137.511 -91.6994 252.535 136.783 129.2 133.823 -977.435 ENERGY: 3191300 6378.1392 12156.3307 5048.2916 244.1236 -113853.2770 1295.5069 1.8428 0.0000 35320.0775 -53408.9647 309.4526 -88729.0422 -53214.7846 308.9666 -12167.4788 206.8255 453102.4739 -33.7801 -35.1846 LDB: ============= START OF LOAD BALANCING ============== 44339 LDB: TIME 44339 LOAD: AVG 1.51518 MAX 1.56791 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23157 LDB: TIME 44339 LOAD: AVG 1.51518 MAX 1.56791 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23157 LDB: ============== END OF LOAD BALANCING =============== 44339 SMD 3191400 -13.9424 -4.89762 -26.048 0 0 -169.517 PRESSURE: 3191400 -11731.1 14.5043 -45.2095 14.5043 -11973.7 567.78 -46.7313 563.714 -13045.9 GPRESSURE: 3191400 464.291 -2.31345 -158.577 -5.00605 327.597 433.244 -16.1734 457.283 -760.589 PRESSAVG: 3191400 633.78 -81.0135 53.1085 -81.0135 266.838 129.119 49.4439 127.241 -899.977 GPRESSAVG: 3191400 637.238 -86.2609 51.8778 -79.4955 264.961 122.878 51.5852 123.262 -902.977 ENERGY: 3191400 6408.4975 12154.4315 4992.8980 246.1489 -113557.2052 1283.5126 1.2919 0.0000 34990.2859 -53480.1388 306.5631 -88470.4247 -53298.3361 307.7139 -12250.2200 10.4328 454242.5869 0.2137 -0.2589 SMD 3191500 -14.1171 -5.26946 -25.8319 0 0 -244.953 PRESSURE: 3191500 -11884.1 41.6297 414.999 41.6297 -12632 256.434 409.151 249.664 -13333.9 GPRESSURE: 3191500 269.952 117.03 276.162 151.462 -291.299 236.14 216.153 164.212 -1162.44 PRESSAVG: 3191500 642.273 32.2693 72.1742 32.2693 379.751 119.813 67.0695 113.644 -1009.1 GPRESSAVG: 3191500 638.749 39.9198 79.6993 17.6389 381.25 127.093 63.3278 104.027 -1006.71 ENERGY: 3191500 6390.1880 12308.3534 5001.0037 238.6058 -113358.3468 918.6659 1.0824 0.0000 35124.1265 -53376.3212 307.7358 -88500.4476 -53186.9176 307.8184 -12616.6621 -394.5944 454670.2394 4.3074 4.4284 SMD 3191600 -14.208 -5.17393 -25.9644 0 0 -199.25 PRESSURE: 3191600 -11826 294.278 502.704 294.278 -12153.1 471.119 496.077 469.809 -13450.2 GPRESSURE: 3191600 346.477 315.959 271.581 259.063 358.324 336.382 404.415 142.553 -1001.82 PRESSAVG: 3191600 722.681 37.7968 199.077 37.7968 280.406 88.6827 192.881 82.8818 -980.088 GPRESSAVG: 3191600 727.41 41.4308 194.499 38.6948 285.921 90.8227 201.699 94.3768 -977.262 ENERGY: 3191600 6358.4784 12287.9147 4995.1934 244.0310 -113266.3602 828.0680 1.1197 0.0000 35220.6695 -53330.8854 308.5816 -88551.5549 -53143.0625 308.6043 -12476.4159 -99.0078 455301.7278 7.6662 12.0231 SMD 3191700 -14.3341 -5.28949 -26.6576 0 -0 41.1966 PRESSURE: 3191700 -11409 -17.155 354.615 -17.155 -11789 479.497 345.836 481.716 -13445.7 GPRESSURE: 3191700 636.382 -77.9478 237.842 4.81188 369.778 389.516 259.482 117.106 -1167.48 PRESSAVG: 3191700 834.744 -2.8607 107.426 -2.8607 222.541 182.816 100.097 184.135 -993.926 GPRESSAVG: 3191700 828.675 -9.40663 113.138 1.21088 212.911 172.216 102.988 182.979 -990.62 ENERGY: 3191700 6385.4749 12253.7833 5026.4815 243.1407 -113497.4599 1160.9383 0.6807 0.0000 35084.9778 -53341.9827 307.3928 -88426.9606 -53163.6343 308.2901 -12214.5565 -53.7744 455291.3372 21.1198 16.9890 SMD 3191800 -13.5479 -5.16133 -26.601 0 -0 21.1907 PRESSURE: 3191800 -11213.3 179.439 -175.27 179.439 -11735.8 63.5185 -195.488 60.1097 -13451.1 GPRESSURE: 3191800 1027.23 69.9431 -9.58384 1.05616 338.45 17.6754 -220.317 -84.1303 -1010.45 PRESSAVG: 3191800 641.404 56.4791 96.3245 56.4791 204.038 39.4761 84.2522 36.3953 -913.834 GPRESSAVG: 3191800 631.61 55.4282 95.069 41.5659 201.304 52.8763 75.6925 31.1318 -912.263 ENERGY: 3191800 6368.5803 12297.0431 4971.6573 255.4838 -113576.9294 1148.0007 1.9617 0.0000 35155.3217 -53378.8808 308.0091 -88534.2025 -53187.6921 307.3505 -12133.4257 118.4093 454365.3448 -22.7970 -26.4499 SMD 3191900 -13.5584 -4.77563 -26.2592 0 0 -97.8935 PRESSURE: 3191900 -11858.1 124.618 -273.514 124.618 -11963.2 377.896 -289.924 362.807 -12825.8 GPRESSURE: 3191900 733.183 -59.4721 -137.228 -136.701 203.054 208.286 -288.707 281.981 -542.872 PRESSAVG: 3191900 807.349 70.3649 145.059 70.3649 187.426 105.59 126.466 97.3077 -1003.35 GPRESSAVG: 3191900 818.873 75.0047 140.463 85.2541 198.187 98.2129 135.384 101.703 -1013.52 ENERGY: 3191900 6357.4825 12238.9583 5004.5999 229.1255 -113670.6931 1133.0717 2.5401 0.0000 35358.2183 -53346.6968 309.7867 -88704.9152 -53162.9300 308.6390 -12215.6914 131.1216 455241.4530 -2.8579 1.1814 SMD 3192000 -13.8805 -4.89045 -26.3633 0 0 -62.0935 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3192000 -11343.4 297.981 -172.926 297.981 -11870.9 282.559 -188.13 266.75 -12896.6 GPRESSURE: 3192000 1119.34 122.902 -138.889 -34.3714 641.865 313.469 -99.4177 166.287 -539.567 PRESSAVG: 3192000 753.008 29.8655 144.487 29.8655 360.706 138.124 128.336 121.328 -997.751 GPRESSAVG: 3192000 749.264 35.3503 148.971 26.4297 362.815 135.888 128.974 117.901 -992.91 TIMING: 3192000 CPU: 44347.6, 0.0231308/step Wall: 44347.6, 0.0231308/step, 26.1314 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3192000 6359.0253 12293.9838 4978.7124 265.5844 -113758.9652 1177.1497 2.6294 0.0000 35341.6044 -53340.2758 309.6412 -88681.8803 -53156.3530 309.0532 -12036.9961 407.2133 454245.4543 38.6545 39.7228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3192000 WRITING COORDINATES TO DCD FILE AT STEP 3192000 WRITING COORDINATES TO RESTART FILE AT STEP 3192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3192000 FINISHED WRITING RESTART VELOCITIES SMD 3192100 -13.8272 -4.4812 -26.5917 0 -0 16.9345 PRESSURE: 3192100 -11724.8 148.178 -77.2735 148.178 -11983.6 39.712 -96.7554 30.2273 -13570 GPRESSURE: 3192100 781.023 24.6847 161.298 87.6895 491.068 34.0634 2.35943 163.733 -1227.94 PRESSAVG: 3192100 809.253 -88.3053 125.079 -88.3053 124.555 97.4797 107.744 88.2034 -988.599 GPRESSAVG: 3192100 807.484 -87.3701 121.427 -92.4893 113.769 104.446 100.325 94.6739 -988.355 ENERGY: 3192100 6326.9211 12199.8050 5043.1250 253.3089 -113465.9855 1135.9685 2.9152 0.0000 35091.3515 -53412.5903 307.4486 -88503.9418 -53219.7297 308.3061 -12426.1301 14.7180 453737.4890 -18.2636 -22.3671 SMD 3192200 -13.6566 -4.23699 -26.0536 0 0 -170.375 PRESSURE: 3192200 -11313.3 -167.968 -206.263 -167.968 -11903.5 31.5028 -228.475 22.1 -13169.5 GPRESSURE: 3192200 813.133 107.506 -89.9574 20.3705 333.515 -42.936 -29.4509 32.3474 -877.939 PRESSAVG: 3192200 795.356 -6.39783 37.6531 -6.39783 296.671 74.6663 15.7285 63.992 -1042.83 GPRESSAVG: 3192200 795.196 -0.646257 36.2385 2.77171 301.95 66.1997 11.5781 68.4833 -1043.76 ENERGY: 3192200 6303.2026 12290.3998 4955.7723 264.5892 -113568.1066 1138.8450 4.0057 0.0000 35133.2835 -53478.0085 307.8160 -88611.2920 -53288.6700 307.8350 -12128.7655 89.5698 453979.6590 16.3991 17.7940 SMD 3192300 -13.838 -4.62733 -25.9346 0 0 -212.038 PRESSURE: 3192300 -10924.7 -129.815 81.7245 -129.815 -11814.1 -91.4201 69.4167 -95.9688 -13558.7 GPRESSURE: 3192300 1137.87 48.0232 -90.4781 166.859 255.338 254.093 -45.7984 -11.3577 -1346.76 PRESSAVG: 3192300 701.908 -72.9621 85.6226 -72.9621 343.817 33.0446 68.2037 24.6488 -1015.99 GPRESSAVG: 3192300 703.316 -81.9353 83.6284 -70.8385 341.925 36.535 72.2238 24.5444 -1014.8 ENERGY: 3192300 6349.4646 12304.3464 5000.1145 246.1272 -113383.1189 1084.3337 1.5681 0.0000 34954.1609 -53443.0033 306.2466 -88397.1643 -53256.5889 307.8092 -12099.1465 15.4836 455518.5992 9.9109 10.1486 SMD 3192400 -14.08 -4.6773 -25.64 0 0 -314.74 PRESSURE: 3192400 -11641.2 -70.3028 6.70735 -70.3028 -12038.8 -34.322 -8.68803 -39.0654 -13180.2 GPRESSURE: 3192400 532.101 102.825 98.8535 20.3245 208.123 162.744 154.591 80.1376 -978.229 PRESSAVG: 3192400 757.172 0.272724 41.3263 0.272724 327.053 25.7436 29.9868 25.5481 -1024.18 GPRESSAVG: 3192400 758.232 0.0744721 52.7716 -2.96266 326.856 22.059 32.8012 11.8435 -1027.35 ENERGY: 3192400 6376.6243 12354.8463 4939.9107 255.8793 -113410.3051 1093.5454 2.1347 0.0000 35018.6743 -53368.6902 306.8118 -88387.3644 -53181.9538 307.7091 -12286.7229 -79.3351 455843.0190 20.0142 19.2477 SMD 3192500 -14.1662 -4.69527 -25.1172 0 0 -496.698 PRESSURE: 3192500 -11665.5 -26.7117 236.114 -26.7117 -12407.5 -152.183 219.761 -154.591 -13028.3 GPRESSURE: 3192500 292.6 72.4903 257.326 87.6228 -62.7539 -91.9393 275.283 -71.8338 -957.841 PRESSAVG: 3192500 690.045 3.88452 34.0214 3.88452 343.659 88.3383 18.3013 87.5139 -984.347 GPRESSAVG: 3192500 695.288 9.1035 29.1501 6.14883 342.984 89.3023 16.0768 86.3819 -985.977 ENERGY: 3192500 6381.0518 12330.3873 4962.6623 247.3868 -113448.0268 994.6436 2.3860 0.0000 35146.5250 -53382.9839 307.9320 -88529.5089 -53200.3568 308.1439 -12367.0847 -242.6649 455719.0668 16.4522 17.4316 SMD 3192600 -14.2724 -4.6075 -26.0494 0 0 -173.223 PRESSURE: 3192600 -11801.4 -166.494 -140.769 -166.494 -12008.4 94.6394 -163.91 91.1874 -13112.7 GPRESSURE: 3192600 351.233 -58.5512 -190.687 80.0032 103.702 152.048 -108.956 94.1675 -1035.13 PRESSAVG: 3192600 669.922 -57.713 -54.1866 -57.713 417.979 66.972 -73.8629 61.8329 -1016.71 GPRESSAVG: 3192600 665.468 -68.2878 -57.8137 -52.3147 413.131 68.6784 -71.8497 71.8431 -1013.87 ENERGY: 3192600 6433.4354 12195.4419 4984.4744 243.4431 -113378.7905 1001.6607 2.6723 0.0000 35188.4620 -53329.2006 308.2994 -88517.6626 -53147.8757 308.2931 -12307.5159 -193.3981 455697.5978 23.7310 21.5765 SMD 3192700 -13.8453 -4.22488 -25.9802 0 0 -197.611 PRESSURE: 3192700 -11611.3 90.8027 -11.3677 90.8027 -12266.9 -165.581 -31.588 -173.732 -12832 GPRESSURE: 3192700 920.475 196.534 -175.128 218.146 225.4 -65.3616 -84.6691 -6.70492 -823.325 PRESSAVG: 3192700 662.094 21.158 -84.0953 21.158 341.323 78.5088 -107.388 73.0812 -1041.5 GPRESSAVG: 3192700 661.311 38.5765 -81.528 10.1714 350.307 79.1035 -116.35 68.359 -1037.86 ENERGY: 3192700 6430.3371 12133.5313 5020.5793 251.0586 -113749.2874 1329.7778 2.2932 0.0000 35279.0125 -53302.6976 309.0928 -88581.7101 -53113.0904 309.1854 -12236.7202 107.5170 455609.3988 -12.6958 -8.7468 SMD 3192800 -13.507 -3.89775 -26.0303 0 0 -180.528 PRESSURE: 3192800 -12066.7 277.119 -39.2764 277.119 -11612.5 129.064 -56.2858 125.755 -13417.9 GPRESSURE: 3192800 366.808 -50.0005 -92.7686 -63.0252 258.19 50.2481 30.1906 16.2901 -1051.06 PRESSAVG: 3192800 722.302 -11.8332 16.9545 -11.8332 309.914 39.7611 -0.91567 33.919 -1101.86 GPRESSAVG: 3192800 730.619 -20.8487 9.24757 -4.76736 303.534 41.2833 4.39928 39.972 -1102.48 ENERGY: 3192800 6395.2966 12346.6257 5027.5291 242.1689 -113506.1546 1091.2215 1.5603 0.0000 35063.0527 -53338.6999 307.2007 -88401.7525 -53154.8713 308.5542 -12365.7297 -142.0196 455481.4918 -23.2141 -22.7743 SMD 3192900 -13.2178 -4.07628 -26.2007 0 0 -121.707 PRESSURE: 3192900 -12202.8 102.079 -82.5326 102.079 -11735.8 -168.783 -103.047 -173.335 -13055.1 GPRESSURE: 3192900 202.742 -81.605 119.941 -23.1164 618.574 -108.674 14.2078 -189.558 -948.551 PRESSAVG: 3192900 639.003 144.041 10.0253 144.041 492.504 -59.0745 -10.0334 -65.2414 -1112.33 GPRESSAVG: 3192900 641.684 141.937 8.88687 137.864 490.716 -51.9337 -0.571794 -69.2982 -1115.55 ENERGY: 3192900 6477.2700 12192.3639 4954.6780 253.5100 -113430.6572 1177.2783 2.1336 0.0000 35053.3973 -53320.0260 307.1161 -88373.4233 -53138.2674 307.7327 -12331.2209 -42.4116 455420.8855 6.3919 5.6174 SMD 3193000 -13.9622 -4.63142 -26.1557 0 0 -137.667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3193000 -12163.1 230.863 359.338 230.863 -11663.4 235.93 349.014 233.098 -13398.5 GPRESSURE: 3193000 457.091 52.0094 275.107 -19.2582 508.957 243.753 286.77 147.994 -1232.56 PRESSAVG: 3193000 665.321 134.392 111.562 134.392 505.241 56.9761 96.7617 51.9671 -1036.76 GPRESSAVG: 3193000 656.606 139.913 114.533 128.43 507.373 51.5701 89.7848 43.5584 -1037.93 TIMING: 3193000 CPU: 44370.6, 0.0230173/step Wall: 44370.6, 0.0230173/step, 25.9967 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3193000 6483.8472 12313.9634 5007.7989 238.2382 -113323.3786 978.5464 0.7627 0.0000 34927.2526 -53372.9692 306.0109 -88300.2218 -53185.2603 307.8995 -12408.3298 -88.8368 455699.1375 44.6007 42.0171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3193000 WRITING COORDINATES TO DCD FILE AT STEP 3193000 WRITING COORDINATES TO RESTART FILE AT STEP 3193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3193000 FINISHED WRITING RESTART VELOCITIES SMD 3193100 -13.8555 -4.67119 -25.9903 0 0 -195.476 PRESSURE: 3193100 -11448.9 214.818 63.9086 214.818 -11496.1 -55.8471 47.4838 -63.3334 -12998.5 GPRESSURE: 3193100 1099.11 102.401 30.854 119.093 465.652 -3.60031 52.9362 -89.1379 -836.031 PRESSAVG: 3193100 600.962 52.9123 -17.4261 52.9123 453.81 117.517 -32.1936 113.053 -1152.55 GPRESSAVG: 3193100 606.001 50.3287 -15.9043 54.2032 453.92 120.762 -30.552 111.609 -1156.08 ENERGY: 3193100 6368.1923 12241.9506 5027.2663 237.9407 -113593.4937 1275.5000 2.1053 0.0000 35014.3892 -53426.1493 306.7743 -88440.5384 -53241.3935 308.0243 -11981.1493 242.9103 455331.3498 -32.5931 -32.0514 SMD 3193200 -13.9186 -4.81035 -25.7767 0 0 -270.028 PRESSURE: 3193200 -12258.2 38.5495 -57.5852 38.5495 -11977.2 416.907 -64.5931 412.777 -12855.2 GPRESSURE: 3193200 279.462 3.31709 96.2111 -25.1741 464.473 403.356 123.037 334.215 -836.997 PRESSAVG: 3193200 787.381 35.3357 14.1683 35.3357 315.561 158.623 4.31829 151.685 -1039.26 GPRESSAVG: 3193200 784.771 39.1535 18.806 54.0455 312.439 155.079 -6.12348 156.909 -1032.09 ENERGY: 3193200 6405.2222 12211.0051 4969.9471 243.1218 -113416.0083 1201.8234 1.8882 0.0000 34970.3705 -53412.6302 306.3886 -88383.0007 -53223.1145 307.3109 -12363.5403 -31.0207 455901.0659 21.2270 21.7081 SMD 3193300 -13.8909 -5.30686 -26.128 0 0 -148.354 PRESSURE: 3193300 -12247.8 412.633 101.218 412.633 -12422.1 456.024 95.8721 445.019 -13587.9 GPRESSURE: 3193300 75.548 59.5197 49.2037 91.0858 158.448 325.198 303.952 256.453 -1403.16 PRESSAVG: 3193300 648.111 173.695 -30.1208 173.695 444.532 156.514 -38.6542 148.084 -1089.41 GPRESSAVG: 3193300 643.125 151.926 -28.358 170.49 447.472 159.264 -24.2781 148.162 -1094.58 ENERGY: 3193300 6457.9803 12333.4373 4974.4053 249.6915 -113542.2419 1028.2750 1.8168 0.0000 35060.3221 -53436.3136 307.1767 -88496.6357 -53250.0600 308.1333 -12752.6146 -389.7208 456014.4175 1.0791 -1.3264 SMD 3193400 -13.7509 -5.54696 -25.5586 0 0 -346.476 PRESSURE: 3193400 -11436.6 212.169 215.694 212.169 -11889.8 356.271 214.259 343.51 -12234.6 GPRESSURE: 3193400 892.265 92.6492 159.597 -123.05 419.884 279.062 301.021 179.804 -248.901 PRESSAVG: 3193400 650.058 158.518 91.9342 158.518 367.804 180.142 85.9315 170.269 -1039.67 GPRESSAVG: 3193400 653.755 167.71 87.0646 154.013 362.329 168.734 79.0826 166.985 -1041.73 ENERGY: 3193400 6444.0634 12226.5471 5049.4400 240.9523 -114241.1473 1647.5762 1.0939 0.0000 35199.3320 -53432.1426 308.3947 -88631.4745 -53253.1954 308.6258 -11853.6924 354.4161 455244.2072 -7.2704 -8.5495 SMD 3193500 -13.5092 -5.58402 -25.8324 0 0 -251.717 PRESSURE: 3193500 -11169 226.677 -44.1717 226.677 -11658.7 154.323 -39.3762 147.36 -13323.1 GPRESSURE: 3193500 831.152 85.7211 42.2127 91.9738 498.379 -28.9101 95.1305 22.573 -1197.71 PRESSAVG: 3193500 697.744 114.447 102.553 114.447 335.059 164.164 106.618 156.335 -1132.83 GPRESSAVG: 3193500 699.664 123.555 93.8935 114.363 345.507 168.051 119.104 151.803 -1131.25 ENERGY: 3193500 6407.1249 12222.6028 5060.1166 260.1167 -113897.0993 1399.2374 0.7086 0.0000 35122.0849 -53425.1074 307.7179 -88547.1924 -53234.2102 308.0289 -12050.2779 43.9393 456275.2208 -33.3418 -28.6936 SMD 3193600 -13.1986 -5.21742 -26.3885 0 0 -58.8987 PRESSURE: 3193600 -11695.1 156.147 613.928 156.147 -12113.9 250.725 621.336 240.812 -12978.4 GPRESSURE: 3193600 426.969 116.96 444.272 59.9866 -5.3265 95.7703 417.62 187.49 -935.78 PRESSAVG: 3193600 739.305 122.729 115.5 122.729 276.735 151.995 122.71 144.199 -1052.7 GPRESSAVG: 3193600 740.865 122.159 130.28 128.593 274.962 151.081 114.647 158.014 -1052.78 ENERGY: 3193600 6482.4347 12254.4798 5017.0164 228.0527 -113567.7262 1302.3072 0.9253 0.0000 35057.6120 -53224.8981 307.1530 -88282.5101 -53036.1090 308.6072 -12262.4617 -171.3790 456332.2740 -12.2201 -12.3177 SMD 3193700 -13.3165 -5.08534 -26.6962 0 -0 47.6653 PRESSURE: 3193700 -11642.3 81.8571 580.277 81.8571 -11929.2 224.181 586.098 203.205 -13029.3 GPRESSURE: 3193700 345.968 -38.5095 407.005 117.788 511.79 -33.1052 400.194 -149.314 -908.529 PRESSAVG: 3193700 587.355 40.3752 265.411 40.3752 421.621 188.464 274.279 174.506 -995.635 GPRESSAVG: 3193700 586.124 28.4586 258.634 32.7929 426.829 191.194 275.184 167.746 -990.066 ENERGY: 3193700 6370.2131 12369.8090 4951.5306 254.7347 -113659.7186 1328.5199 1.7346 0.0000 35121.0715 -53262.1052 307.7090 -88383.1767 -53077.0045 308.0381 -12200.2825 -16.9236 454842.4699 4.4469 7.6290 SMD 3193800 -13.6598 -5.11577 -26.7437 0 -0 63.8131 PRESSURE: 3193800 -11860.1 -111.022 210.827 -111.022 -11971.6 330.128 214.05 318.08 -13204.7 GPRESSURE: 3193800 491.154 -146.081 226.596 -60.8553 380.19 -72.5249 106.353 142.386 -918.322 PRESSAVG: 3193800 602.232 24.8101 113.487 24.8101 365.127 125.515 115.49 111.427 -988.81 GPRESSAVG: 3193800 608.461 33.697 117.4 30.9526 358.268 123.697 106.15 115.391 -986.144 ENERGY: 3193800 6335.6499 12282.5070 5024.1125 263.5266 -113542.1070 1197.2035 0.4829 0.0000 35074.1190 -53364.5055 307.2976 -88438.6245 -53177.8821 308.0402 -12345.4762 -15.6592 456398.8284 -7.1503 -6.4716 SMD 3193900 -13.463 -5.56104 -26.1724 0 0 -134.992 PRESSURE: 3193900 -12330.1 -282.702 55.0079 -282.702 -12356.7 247.397 62.8331 229.277 -13321.1 GPRESSURE: 3193900 538.547 -25.0257 -52.5934 -98.7776 143.109 10.4165 -228.502 -10.073 -935.699 PRESSAVG: 3193900 635.299 -118.465 59.7318 -118.465 431.719 116.784 64.2252 101.53 -1007.42 GPRESSAVG: 3193900 636.328 -114.899 56.1037 -123.045 423.279 115.529 66.7929 104.329 -1014.53 ENERGY: 3193900 6449.4142 12185.1636 5031.4734 263.1970 -113891.3349 1382.2657 1.0983 0.0000 35164.0649 -53414.6577 308.0857 -88578.7226 -53225.7621 307.2367 -12669.3205 -84.6809 455749.2515 19.8648 15.0245 SMD 3194000 -13.8773 -5.50241 -25.7311 0 0 -288.639 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3194000 -11802.1 -35.2005 425.813 -35.2005 -11324.3 112.806 434.522 87.6606 -12690.8 GPRESSURE: 3194000 905.593 30.4728 220.136 67.0771 1002.44 -79.3599 191.155 218.493 -441.717 PRESSAVG: 3194000 644.611 -60.6009 103.22 -60.6009 414.695 13.287 110.889 -8.55077 -1111.88 GPRESSAVG: 3194000 640.166 -58.2034 103.77 -58.4357 427.966 13.7787 114.571 -16.1561 -1116.88 TIMING: 3194000 CPU: 44393.7, 0.0230798/step Wall: 44393.7, 0.0230798/step, 26.061 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3194000 6353.5049 12234.1314 4983.5782 255.6957 -113722.8131 1435.3076 2.2628 0.0000 35077.6670 -53380.6655 307.3287 -88458.3325 -53197.3317 307.9755 -11939.0639 488.7707 455471.8950 -17.5250 -16.2480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3194000 WRITING COORDINATES TO DCD FILE AT STEP 3194000 WRITING COORDINATES TO RESTART FILE AT STEP 3194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3194000 FINISHED WRITING RESTART VELOCITIES SMD 3194100 -14.2479 -5.58642 -25.8995 0 0 -230.484 PRESSURE: 3194100 -12187.7 -260.193 0.569346 -260.193 -12138.6 55.2321 8.65555 31.0053 -13261.8 GPRESSURE: 3194100 364.764 -55.2269 13.6966 -74.0605 146.223 -32.6919 -22.4373 1.0868 -922.961 PRESSAVG: 3194100 540.432 -53.2451 77.7007 -53.2451 474.838 122.347 84.9989 98.6137 -1038.74 GPRESSAVG: 3194100 539.055 -60.2348 79.2455 -59.346 465.644 130.53 83.0087 99.243 -1035.13 ENERGY: 3194100 6467.7961 12219.0896 4981.0871 243.3343 -113551.2451 1273.8845 1.7202 0.0000 35093.5683 -53270.7651 307.4680 -88364.3333 -53090.8069 308.0855 -12529.3702 -137.3251 455294.8063 -7.8240 -10.1424 SMD 3194200 -14.336 -5.04784 -26.4088 0 0 -53.9008 PRESSURE: 3194200 -11341.6 -16.5724 285.011 -16.5724 -12098.6 193.667 292.449 178.648 -13222.9 GPRESSURE: 3194200 795.874 169.416 417.123 54.2236 315.199 205.345 204.584 1.57612 -1154.7 PRESSAVG: 3194200 667.217 -103.889 -56.1047 -103.889 382.199 40.4719 -48.4549 22.3668 -1114.49 GPRESSAVG: 3194200 660.203 -107.833 -60.5409 -92.7773 387.287 32.0791 -40.349 32.3468 -1117.64 ENERGY: 3194200 6440.6213 12333.6387 5050.8614 247.1536 -113666.4985 1167.6015 0.7708 0.0000 35277.9568 -53147.8942 309.0835 -88425.8511 -52960.6045 308.2113 -12221.0292 -14.5432 454875.1410 -21.6910 -23.3839 SMD 3194300 -14.5573 -4.70832 -26.4943 0 0 -24.5512 PRESSURE: 3194300 -10908 85.4787 -332.667 85.4787 -11702.9 -452.327 -324.504 -471.1 -13231.2 GPRESSURE: 3194300 875.261 112.891 3.56265 35.9069 331.916 -251.923 -51.6474 -217.621 -1186.74 PRESSAVG: 3194300 783.347 1.53213 25.2119 1.53213 421.521 4.83088 31.9127 -12.8878 -1187.34 GPRESSAVG: 3194300 773.626 -6.16993 35.5303 -10.3861 426.371 16.1222 17.9452 -8.28895 -1182.74 ENERGY: 3194300 6376.1092 12374.8336 4974.2095 261.2946 -113494.5179 1122.3221 1.5674 0.0000 35208.0148 -53176.1667 308.4707 -88384.1815 -52984.6534 309.4396 -11947.3729 6.8133 454174.2737 5.8438 5.7511 SMD 3194400 -14.2623 -4.68055 -26.2611 0 0 -105.935 PRESSURE: 3194400 -11013.1 -195.208 -462.462 -195.208 -11763 -38.2027 -455.332 -56.4761 -13590.4 GPRESSURE: 3194400 1111.63 -80.0614 -163.052 23.049 216.085 182.022 -216.948 73.9515 -1318.57 PRESSAVG: 3194400 851.744 -19.5374 43.9915 -19.5374 308.519 -18.1394 53.6498 -37.4122 -1123.71 GPRESSAVG: 3194400 860.47 -21.4584 42.6735 -8.98431 312.021 -27.5076 54.4918 -41.1143 -1121.89 ENERGY: 3194400 6383.7147 12295.9575 5047.3906 246.3680 -113787.9961 1276.2263 1.3563 0.0000 35352.5292 -53184.4533 309.7369 -88536.9825 -52996.0132 309.5087 -12122.1388 3.0508 453283.0491 12.1840 16.8665 SMD 3194500 -13.7993 -4.53571 -26.1979 0 0 -128.235 PRESSURE: 3194500 -11272.2 -32.4953 -455.74 -32.4953 -11375.9 -313.668 -450.752 -340.215 -13150.2 GPRESSURE: 3194500 1170.9 35.601 -394.009 -97.8599 813.244 -60.5932 -97.8703 -169.651 -715.439 PRESSAVG: 3194500 836.846 21.1177 -50.5062 21.1177 376.583 -27.7264 -46.7382 -45.454 -1228.11 GPRESSAVG: 3194500 848.687 30.0018 -44.2117 13.9064 368.472 -33.8809 -42.4064 -45.8631 -1226.33 ENERGY: 3194500 6352.7549 12352.8015 4988.4995 251.7161 -113901.4190 1392.1567 1.3581 0.0000 35365.1789 -53196.9533 309.8477 -88562.1322 -53011.8079 310.0442 -11932.7721 422.9025 452648.2111 -4.8918 -3.0564 SMD 3194600 -13.615 -4.45537 -26.1667 0 0 -139.402 PRESSURE: 3194600 -11909.7 5.81492 -123.226 5.81492 -12344.3 -444.629 -125.4 -464.304 -13730.7 GPRESSURE: 3194600 263.436 71.8408 -70.6122 48.926 -33.0755 -146.267 -130.36 -278.604 -1346.86 PRESSAVG: 3194600 859.852 -34.6411 107.942 -34.6411 312.491 -111.124 108.39 -131.543 -1177.18 GPRESSAVG: 3194600 852.8 -38.979 89.7275 -42.6066 315.87 -103.302 106.328 -138.662 -1172.96 ENERGY: 3194600 6504.7852 12210.4807 5046.8697 234.9208 -113520.3222 1114.8267 1.5888 0.0000 35158.4818 -53248.3685 308.0368 -88406.8503 -53056.9620 309.1636 -12661.5548 -372.1679 454161.0035 -1.6119 -1.4286 SMD 3194700 -13.7244 -4.39218 -26.3486 0 0 -76.5588 PRESSURE: 3194700 -11608.9 -105.318 0.603679 -105.318 -12011.9 -151.864 -1.39068 -166.337 -13207 GPRESSURE: 3194700 645.698 -132.746 214.911 -104.399 535.757 1.30227 115.809 198.032 -907.693 PRESSAVG: 3194700 847.946 42.5605 75.168 42.5605 414.517 -62.9029 75.8787 -81.1627 -1264.82 GPRESSAVG: 3194700 855.369 53.4498 87.2952 42.6297 418.327 -62.7914 73.6322 -80.7835 -1276.53 ENERGY: 3194700 6432.8161 12267.2767 4997.4308 246.0339 -113728.9859 1203.8901 1.3866 0.0000 35341.3758 -53238.7759 309.6392 -88580.1516 -53062.3332 309.2499 -12275.9181 91.2539 453077.3198 -0.7840 -0.9449 SMD 3194800 -14.1655 -4.26406 -26.6532 0 -0 28.9065 PRESSURE: 3194800 -11043.7 341.607 -492.993 341.607 -12814.2 -98.8362 -496.035 -97.6802 -14152.3 GPRESSURE: 3194800 989.744 178.785 -297.658 124.04 -253.392 28.1679 -410.653 81.6619 -1598.81 PRESSAVG: 3194800 935.482 100.368 96.8901 100.368 343.323 -107.375 92.7012 -113.757 -1284.48 GPRESSAVG: 3194800 935.156 86.0576 91.4208 109.929 346.001 -109.639 104.307 -103.884 -1274.83 ENERGY: 3194800 6468.5563 12349.4204 5031.8374 237.2917 -113441.9271 993.2762 0.7575 0.0000 35110.7764 -53250.0113 307.6188 -88360.7877 -53061.3469 309.4058 -12670.0896 -287.4871 454244.9886 -1.8912 2.1081 SMD 3194900 -14.297 -4.23657 -26.5447 0 0 -9.13773 PRESSURE: 3194900 -11395.5 334.117 -13.6119 334.117 -11728.2 -20.5176 -24.8266 -25.0152 -14033.2 GPRESSURE: 3194900 880.483 117.233 -43.0821 178.737 557.351 138.556 -86.8304 -239.157 -1433.06 PRESSAVG: 3194900 1012.95 120.771 80.6026 120.771 370.388 -51.8036 73.3182 -53.9053 -1312.87 GPRESSAVG: 3194900 1001.26 133.848 80.8946 118.606 356.692 -51.2345 61.059 -67.0201 -1307 ENERGY: 3194900 6461.9166 12137.1821 5010.3123 241.1021 -113518.0133 1192.2053 0.8818 0.0000 35271.4470 -53202.9662 309.0265 -88474.4131 -53019.6153 308.6327 -12385.6473 1.5902 454258.8824 23.4866 16.9841 SMD 3195000 -13.8812 -4.2166 -26.3981 0 0 -60.4138 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3195000 -11511.6 0.605527 200.655 0.605527 -11955 -164.223 193.286 -174.693 -13733.8 GPRESSURE: 3195000 780.23 65.2464 175.467 55.2606 499.858 -164.023 272.647 -58.6195 -1347.15 PRESSAVG: 3195000 1002.12 -49.5239 78.6312 -49.5239 324.791 -4.7173 70.381 -15.2341 -1238.5 GPRESSAVG: 3195000 1002.36 -48.8217 70.3217 -42.0088 325.41 0.735129 87.8303 -4.77824 -1245.99 TIMING: 3195000 CPU: 44416.8, 0.0230935/step Wall: 44416.8, 0.0230935/step, 26.07 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3195000 6406.9621 12497.6712 4991.6606 234.0656 -113416.1964 1155.9217 0.6793 0.0000 35075.5389 -53053.6968 307.3101 -88129.2358 -52858.6535 309.2049 -12400.1478 -22.3532 453730.9268 29.4703 27.2616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3195000 WRITING COORDINATES TO DCD FILE AT STEP 3195000 WRITING COORDINATES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART VELOCITIES SMD 3195100 -13.2779 -4.51659 -26.7113 0 -0 48.0534 PRESSURE: 3195100 -11480.5 -421.072 361.347 -421.072 -11980.1 102.528 366.528 101.844 -13881.5 GPRESSURE: 3195100 1042.18 -254.736 208.9 -354.051 316.799 138.368 262.066 22.4522 -1393.73 PRESSAVG: 3195100 918.51 -33.6994 65.7825 -33.6994 331.879 119.267 64.3628 112.255 -1234.36 GPRESSAVG: 3195100 919.063 -37.4077 76.1986 -35.2761 333.54 116.801 45.21 111.674 -1233.29 ENERGY: 3195100 6372.4385 12449.9080 4995.7657 254.3074 -113405.7620 1121.7575 0.5180 0.0000 35113.0158 -53098.0510 307.6384 -88211.0668 -52913.4654 309.0310 -12447.3443 -11.5832 453968.6431 5.3425 6.4392 SMD 3195200 -13.2755 -4.81221 -26.3742 0 0 -69.3999 PRESSURE: 3195200 -11395.1 -99.3281 54.1414 -99.3281 -12101.1 56.0871 64.8301 47.2681 -13424.2 GPRESSURE: 3195200 1015.5 -201.029 97.3689 -206.375 252.289 155.764 147.221 223.222 -1122.43 PRESSAVG: 3195200 906.774 -24.372 205.649 -24.372 322.241 186.69 215.829 184.732 -1223.28 GPRESSAVG: 3195200 906.644 -19.1664 204.781 -21.5013 324.304 182.723 220.826 174.234 -1222.92 ENERGY: 3195200 6407.5779 12336.5337 5003.9252 253.4365 -113579.3256 1188.2240 0.6055 0.0000 35429.8840 -52959.1388 310.4146 -88389.0228 -52771.4211 310.0992 -12306.8202 48.4545 453878.6930 1.9125 2.6759 LDB: ============= START OF LOAD BALANCING ============== 44429 LDB: ============== END OF LOAD BALANCING =============== 44429 SMD 3195300 -13.1243 -5.428 -26.2377 0 0 -117.192 PRESSURE: 3195300 -11063.1 -7.71968 152.936 -7.71968 -11374.5 -41.6888 161.389 -61.2421 -13369.5 GPRESSURE: 3195300 1307.68 155.44 86.8434 77.7117 492.869 215.468 68.9555 120.891 -1200.86 PRESSAVG: 3195300 844.267 -24.1827 76.6296 -24.1827 351.527 89.3663 87.3351 75.1039 -1226.96 GPRESSAVG: 3195300 843.712 -33.1949 75.7199 -29.1527 347.98 89.8796 100.604 84.6526 -1225.25 ENERGY: 3195300 6445.8781 12346.2537 5016.4325 260.7923 -113297.0382 1100.5527 1.1257 0.0000 35168.1991 -52957.8041 308.1219 -88126.0032 -52773.9501 310.6664 -11935.7030 199.8971 455312.8742 -10.3901 -11.1864 LDB: ============= START OF LOAD BALANCING ============== 44431.3 LDB: TIME 44431.3 LOAD: AVG 1.50913 MAX 1.55043 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22522 LDB: TIME 44431.3 LOAD: AVG 1.50913 MAX 1.55043 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22522 LDB: ============== END OF LOAD BALANCING =============== 44431.3 SMD 3195400 -13.5628 -5.58312 -26.4211 0 0 -53.8107 PRESSURE: 3195400 -11253 -611.432 163.21 -611.432 -11760.2 125.279 160.849 111.11 -13389.8 GPRESSURE: 3195400 757.016 -313.714 156.763 -145.072 149.286 344.761 250.166 365.196 -1355.22 PRESSAVG: 3195400 791.319 -76.485 20.2969 -76.485 313.378 46.1089 23.1177 29.8925 -1124.81 GPRESSAVG: 3195400 792.975 -66.4447 25.224 -72.0203 318.676 43.4151 10.8324 30.2238 -1125.37 ENERGY: 3195400 6377.4099 12260.9708 4989.3653 239.7898 -113263.9303 1028.4053 0.5230 0.0000 35380.8484 -52986.6178 309.9850 -88367.4661 -52797.9931 310.3603 -12134.3284 -149.6390 455932.6402 -6.7050 -4.5738 SMD 3195500 -13.8933 -5.46599 -26.1119 0 0 -161.58 PRESSURE: 3195500 -11694 -4.66673 -76.1633 -4.66673 -11826.3 -12.1614 -77.5504 -15.7186 -13381.3 GPRESSURE: 3195500 69.7005 -73.5063 38.5473 60.3022 -94.3003 16.5056 21.802 -11.0714 -1516.59 PRESSAVG: 3195500 792.334 -68.8303 63.8106 -68.8303 358.263 9.73365 62.3654 2.66854 -1071.05 GPRESSAVG: 3195500 793.449 -70.3479 58.4341 -75.4406 352.535 15.8459 66.8121 -10.6301 -1079.07 ENERGY: 3195500 6470.8050 12353.3474 4972.3741 233.6210 -113074.6641 978.4434 0.3775 0.0000 35046.1028 -53019.5927 307.0522 -88065.6956 -52836.9347 309.5197 -12300.5314 -513.7311 457078.0522 26.5144 22.3033 SMD 3195600 -14.0106 -5.2923 -26.3833 0 0 -67.6242 PRESSURE: 3195600 -11147 -441.037 -209.827 -441.037 -11642.7 84.8266 -210.205 76.845 -13416.4 GPRESSURE: 3195600 962.558 -194.298 -170.996 -188.171 592.981 4.61922 -113.718 175.821 -1139.47 PRESSAVG: 3195600 715.492 -149.631 68.2855 -149.631 292.509 115.217 67.9321 110.194 -1050.43 GPRESSAVG: 3195600 713.928 -161.333 62.0904 -152.433 292.823 107.411 73.4423 116.445 -1041.34 ENERGY: 3195600 6411.1153 12401.5992 4973.5338 245.3017 -113363.5213 1100.6621 0.6467 0.0000 35220.2896 -53010.3730 308.5783 -88230.6626 -52833.6752 309.5370 -12068.6945 138.6909 456740.1061 -14.1436 -11.5288 SMD 3195700 -13.8407 -5.28076 -26.0056 0 0 -199.201 PRESSURE: 3195700 -11206.4 -292.118 89.5852 -292.118 -12199.7 103.1 83.1573 84.9434 -12582.7 GPRESSURE: 3195700 1124.08 -155.008 118.806 -96.9924 298.879 -65.6569 48.4042 56.0043 -412.981 PRESSAVG: 3195700 797.982 -183.475 54.471 -183.475 287.303 48.0165 49.9811 35.2047 -1092.47 GPRESSAVG: 3195700 801.775 -169.758 62.204 -179.396 298.057 55.6379 42.7992 38.4504 -1094.87 ENERGY: 3195700 6429.6560 12436.2973 4999.4330 259.7675 -113484.8573 1052.9932 1.7902 0.0000 35210.3119 -53094.6081 308.4909 -88304.9200 -52915.9638 309.5047 -11996.2631 336.6593 455942.3753 -2.3949 1.6549 SMD 3195800 -13.5479 -5.12919 -25.879 0 0 -243.536 PRESSURE: 3195800 -11041.2 -22.425 80.9302 -22.425 -12372.9 371.205 82.842 352.103 -13348.4 GPRESSURE: 3195800 1159.95 -125.246 16.3051 66.771 141.582 69.3004 303.85 130.212 -908.417 PRESSAVG: 3195800 823.42 -86.8023 116.358 -86.8023 158.016 88.336 111.503 71.4754 -1006.99 GPRESSAVG: 3195800 821.536 -102.184 122.424 -82.1628 156.095 77.6196 115.083 74.6691 -1011.87 ENERGY: 3195800 6411.1574 12367.4538 4962.0919 262.5200 -113551.8515 1335.8882 1.3895 0.0000 35194.0805 -53017.2702 308.3486 -88211.3507 -52837.1129 309.2575 -12254.1923 131.0374 455088.9573 -8.5175 -11.4133 SMD 3195900 -13.9005 -4.98143 -26.4912 0 0 -31.1817 PRESSURE: 3195900 -11334.8 -81.4912 -172.336 -81.4912 -12215.4 472.684 -171.527 453.75 -13564.9 GPRESSURE: 3195900 962.787 -171.214 -200.115 -156.312 265.06 383.739 0.43865 470.416 -1125.45 PRESSAVG: 3195900 816.667 7.79373 18.4062 7.79373 261.838 102.448 21.5573 80.894 -1029.7 GPRESSAVG: 3195900 821.405 8.29796 14.4109 -2.13756 258.593 104.293 18.5447 79.4611 -1023.25 ENERGY: 3195900 6460.8528 12359.8829 5041.6173 256.8176 -113639.9038 1167.2129 1.8659 0.0000 35437.7996 -52913.8549 310.4840 -88351.6544 -52731.2693 310.6804 -12371.6956 34.1326 455114.0736 16.2673 18.9164 SMD 3196000 -14.483 -5.16589 -26.7775 0 -0 67.9034 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3196000 -10741.7 -291.166 132.908 -291.166 -11435.1 429.919 129.186 428.762 -13161.4 GPRESSURE: 3196000 1485.61 120.27 -27.0453 -123.644 992.695 299.755 195.315 505.753 -1012.35 PRESSAVG: 3196000 797.475 -52.4554 184.99 -52.4554 369.22 198.368 183.58 189.87 -1118.92 GPRESSAVG: 3196000 802.874 -48.2851 179.132 -45.5643 366.504 194.002 180.931 192.715 -1122.67 TIMING: 3196000 CPU: 44439.9, 0.0230758/step Wall: 44439.9, 0.0230758/step, 26.0436 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3196000 6351.2904 12490.7173 5002.3765 274.4783 -113617.8158 1380.5760 1.6635 0.0000 35226.7960 -52889.9179 308.6353 -88116.7139 -52708.9592 310.7174 -11779.4158 488.6526 454358.6544 15.9244 15.5698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3196000 WRITING COORDINATES TO DCD FILE AT STEP 3196000 WRITING COORDINATES TO RESTART FILE AT STEP 3196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3196000 FINISHED WRITING RESTART VELOCITIES SMD 3196100 -14.1124 -5.03521 -26.6408 0 -0 20.0652 PRESSURE: 3196100 -11275.9 161.97 386.775 161.97 -12348.2 202.774 390.398 206.681 -13470.7 GPRESSURE: 3196100 694.792 341.607 398.021 154.801 181.962 174.861 329.174 -29.2448 -1307.31 PRESSAVG: 3196100 849.165 -60.9481 126.933 -60.9481 379.491 198.208 126.104 201.732 -1218.61 GPRESSAVG: 3196100 846.305 -48.8815 131.172 -59.8009 380.588 203.904 130.096 201.474 -1226.87 ENERGY: 3196100 6434.2722 12415.7819 5049.4962 230.2980 -113491.8632 1265.1615 0.8674 0.0000 35206.9491 -52889.0369 308.4614 -88095.9860 -52702.8406 310.4827 -12364.9212 -143.5202 455640.3792 3.3474 0.0082 SMD 3196200 -13.6886 -4.46526 -26.5876 0 -0 1.23504 PRESSURE: 3196200 -11310.1 -187.681 545.188 -187.681 -12034.5 46.5069 543.843 41.0959 -13152.3 GPRESSURE: 3196200 862.884 -90.7295 285.346 20.3767 533.913 -119.314 322.231 101.311 -857.007 PRESSAVG: 3196200 806.115 30.3424 142.799 30.3424 230.715 230.218 144.77 229.099 -1014.04 GPRESSAVG: 3196200 804.242 27.034 142.453 25.0239 226.567 239.038 141.298 214.351 -1003.45 ENERGY: 3196200 6343.0666 12229.8735 4973.7176 242.4675 -113423.6825 1311.0881 1.2341 0.0000 35429.2370 -52892.9982 310.4089 -88322.2352 -52700.3209 310.3107 -12165.6461 179.9302 455326.5345 7.5964 9.1200 SMD 3196300 -13.6747 -4.41317 -26.4516 0 0 -46.3262 PRESSURE: 3196300 -11635.7 -181.259 604.74 -181.259 -12181.8 233.589 606.932 216.904 -13244.4 GPRESSURE: 3196300 855.331 223.523 298.234 -32.1767 532.402 -10.1789 171.005 43.0798 -934.597 PRESSAVG: 3196300 845.764 -19.3599 91.5471 -19.3599 232.358 98.9574 93.3907 89.0328 -1062.63 GPRESSAVG: 3196300 843.965 -22.8272 85.6524 -25.19 233.784 96.5241 94.8223 96.2591 -1060.08 ENERGY: 3196300 6312.4707 12341.4545 5031.9925 246.2266 -113688.2911 1413.0229 1.6430 0.0000 35321.0189 -53020.4620 309.4608 -88341.4810 -52823.8960 309.8820 -12353.9993 151.0455 454715.9589 5.1653 5.8910 SMD 3196400 -13.7483 -4.74412 -26.3185 0 0 -92.9282 PRESSURE: 3196400 -11906 -494.73 141.757 -494.73 -12684.4 166.548 135.226 152.618 -13606.1 GPRESSURE: 3196400 683.376 -132.64 45.4846 -117.554 -221.404 -54.2705 160.292 -181.778 -1560.43 PRESSAVG: 3196400 732.534 -106.845 49.5376 -106.845 222.784 168.448 47.343 153.456 -880.65 GPRESSAVG: 3196400 725.7 -111.836 59.1355 -101.54 225.702 157.785 50.5001 154.177 -888.934 ENERGY: 3196400 6393.8748 12350.1269 5002.7944 243.7809 -113596.9925 1268.5847 2.0789 0.0000 35300.1452 -53035.6067 309.2779 -88335.7519 -52850.7101 309.3815 -12732.1747 -366.1516 456446.5591 24.8891 20.8227 SMD 3196500 -14.1249 -5.03124 -26.6279 0 -0 14.2091 PRESSURE: 3196500 -11007.8 -232.053 460.604 -232.053 -12064.9 10.3527 456.673 -5.30624 -12619.3 GPRESSURE: 3196500 1073.97 23.2002 388.798 -156.503 128.962 -147.116 291.132 23.8213 -717.351 PRESSAVG: 3196500 729.351 -80.3441 118.099 -80.3441 229.036 164.893 111.206 151.368 -968.534 GPRESSAVG: 3196500 731.945 -66.9113 117.892 -81.274 225.207 178.497 109.61 149.233 -969.355 ENERGY: 3196500 6313.4302 12247.6513 5013.3345 242.4372 -113560.9967 1328.7701 1.7253 0.0000 35418.5700 -52995.0782 310.3155 -88413.6482 -52813.4396 309.8017 -11897.3436 161.8599 456074.7445 -3.3825 -4.0679 SMD 3196600 -14.275 -5.12151 -26.6792 0 -0 31.6796 PRESSURE: 3196600 -11451.6 -388.68 232.636 -388.68 -12076.6 121.129 230.793 112.153 -12686.8 GPRESSURE: 3196600 802.551 -361.292 216.711 -253.406 64.0586 245.551 185.968 189.732 -705.594 PRESSAVG: 3196600 763.062 -65.4337 147.482 -65.4337 236.276 167.639 145.926 156.926 -1027.62 GPRESSAVG: 3196600 765.276 -74.8135 151.586 -73.2098 237.819 163.43 138.826 169.974 -1028.96 ENERGY: 3196600 6370.0242 12259.1800 5018.4641 249.9360 -113390.0316 1213.5092 0.9279 0.0000 35262.2295 -53015.7606 308.9457 -88277.9901 -52832.7212 309.4733 -12071.6853 53.6717 456592.9608 -9.4288 -8.6232 SMD 3196700 -14.0177 -5.26254 -26.1728 0 0 -144.589 PRESSURE: 3196700 -11666.4 -217.734 122.294 -217.734 -11925.1 -212.981 122.438 -221.52 -12772.1 GPRESSURE: 3196700 717.178 -146.816 104.282 -182.033 459.469 -94.3206 227.285 -15.6288 -693.247 PRESSAVG: 3196700 754.359 -22.4011 51.3542 -22.4011 225.409 96.9544 49.6132 89.9185 -951.554 GPRESSAVG: 3196700 756.292 -23.769 43.1517 -9.74919 220.304 97.8969 58.1428 86.402 -933.81 ENERGY: 3196700 6332.2406 12352.0070 4993.5297 260.0804 -113643.4636 1480.1627 0.3129 0.0000 35129.8185 -53095.3119 307.7856 -88225.1303 -52910.0488 309.3226 -12121.2071 161.1332 455207.4209 9.4046 14.2620 SMD 3196800 -13.8526 -5.41597 -26.0384 0 0 -191.607 PRESSURE: 3196800 -11487.7 -271.241 302.776 -271.241 -12105.8 -166.109 304.939 -173.277 -12944 GPRESSURE: 3196800 949.532 -245.97 54.0296 -225.38 474.522 193.372 120.605 -23.4138 -887.987 PRESSAVG: 3196800 810.113 -60.5992 194.717 -60.5992 124.578 117.786 196.54 110.27 -851.935 GPRESSAVG: 3196800 799.275 -61.3079 183.799 -69.8604 137.279 112.315 199.634 113.269 -859.887 ENERGY: 3196800 6350.4594 12259.7925 5061.9413 254.9971 -113792.6638 1356.2822 1.4522 0.0000 35364.8418 -53142.8973 309.8447 -88507.7391 -52963.4317 309.7530 -12179.1891 178.6891 455271.8363 27.5852 25.5556 SMD 3196900 -13.8145 -5.58425 -26.1253 0 0 -161.797 PRESSURE: 3196900 -11336.3 186.178 -43.8165 186.178 -12076.1 281.903 -37.0386 269.617 -13255.1 GPRESSURE: 3196900 952.748 6.55526 -75.1948 -64.7032 471.152 157.42 -92.2782 198.179 -1108.8 PRESSAVG: 3196900 769.762 -49.5547 70.8772 -49.5547 288.498 127.663 76.6821 114.589 -1078.24 GPRESSAVG: 3196900 781.517 -45.8954 74.4041 -42.685 286.538 133.792 70.836 113.848 -1084.69 ENERGY: 3196900 6355.4710 12169.8239 5101.8454 246.8706 -113588.7275 1275.5135 1.5421 0.0000 35246.1294 -53191.5317 308.8047 -88437.6610 -53002.1238 309.6407 -12222.5266 105.0321 455759.4268 -6.6599 -5.5451 SMD 3197000 -13.8569 -5.37782 -26.0617 0 0 -184.217 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3197000 -11027.1 -154.906 41.3665 -154.906 -11867.8 70.8338 31.1631 59.8525 -13627 GPRESSURE: 3197000 936.664 -198.795 -47.1407 -209.829 496.394 -18.6893 -212.035 150.83 -1379.12 PRESSAVG: 3197000 827.887 -106.264 46.9771 -106.264 280.073 13.4376 46.6686 2.55962 -1177.82 GPRESSAVG: 3197000 826.035 -111.198 59.2887 -102.343 273.684 9.37249 42.1793 0.228204 -1176.03 TIMING: 3197000 CPU: 44462.8, 0.022946/step Wall: 44462.8, 0.022946/step, 25.8908 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3197000 6531.2769 12173.2403 5043.1369 253.0349 -113631.8660 1158.6708 1.7947 0.0000 35317.6656 -53153.0457 309.4314 -88470.7114 -52968.3850 309.4120 -12173.9589 17.9805 456069.3497 -23.2875 -25.4384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3197000 WRITING COORDINATES TO DCD FILE AT STEP 3197000 WRITING COORDINATES TO RESTART FILE AT STEP 3197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3197000 FINISHED WRITING RESTART VELOCITIES SMD 3197100 -13.8238 -4.83707 -26.1584 0 0 -150.988 PRESSURE: 3197100 -11098.3 -70.3843 195.247 -70.3843 -12151.8 -128.216 183.586 -141.42 -13645.7 GPRESSURE: 3197100 1038.07 82.0642 -25.5287 98.8025 443.082 105.815 -37.7952 -136.443 -1105.84 PRESSAVG: 3197100 891.661 -95.4819 67.8802 -95.4819 227.844 73.0556 54.907 59.8264 -1130.87 GPRESSAVG: 3197100 891.024 -88.4894 68.1296 -96.5942 229.802 64.8607 60.7386 64.3536 -1126.54 ENERGY: 3197100 6476.2001 12235.7658 4998.4997 244.6832 -113898.6401 1413.4479 1.4033 0.0000 35406.1762 -53122.4638 310.2069 -88528.6400 -52936.6270 310.7111 -12298.6306 125.1033 456433.8571 -3.7889 -1.9040 SMD 3197200 -13.8433 -4.37116 -26.4605 0 0 -46.3794 PRESSURE: 3197200 -11740.7 -142.428 232.113 -142.428 -11960.8 -110.261 226.85 -108.362 -12699.9 GPRESSURE: 3197200 427.249 -49.6864 133.093 -167.522 273.208 36.92 71.6232 -59.3537 -840.956 PRESSAVG: 3197200 705.95 20.3005 119.129 20.3005 327.709 -63.6454 111.193 -73.0913 -967.834 GPRESSAVG: 3197200 709.327 8.73615 111.365 22.5069 327.134 -51.2693 116.536 -72.9471 -970.954 ENERGY: 3197200 6378.2775 12282.7398 5007.9221 246.8914 -113616.8111 1323.3488 1.5066 0.0000 35201.3769 -53174.7480 308.4126 -88376.1249 -52984.1108 310.2067 -12133.7781 -46.8328 457172.8861 21.9414 21.8360 SMD 3197300 -14.2569 -4.24435 -26.6086 0 -0 4.71842 PRESSURE: 3197300 -11311.6 -259.717 129.383 -259.717 -12131.6 -89.3561 119.669 -86.4648 -13195.3 GPRESSURE: 3197300 857.442 -151.046 197.552 -175.264 50.5127 -95.367 145.781 -61.7833 -1142.06 PRESSAVG: 3197300 713.744 -53.5865 77.3304 -53.5865 329.418 155.21 70.8177 155.995 -972.573 GPRESSAVG: 3197300 715.398 -45.6048 74.5467 -57.1466 326.784 149.953 66.3267 152.903 -965.563 ENERGY: 3197300 6489.9286 12337.1417 4979.0067 256.1057 -113582.3304 1227.2098 2.1704 0.0000 35084.4723 -53206.2952 307.3883 -88290.7674 -53020.3486 308.9679 -12212.8350 -78.0365 456577.2508 23.5295 25.5398 SMD 3197400 -14.7291 -4.25935 -26.7906 0 -0 67.6014 PRESSURE: 3197400 -12278.4 -86.3569 326.058 -86.3569 -11989.7 -122.411 315.087 -120.405 -13279.8 GPRESSURE: 3197400 419.957 -41.4401 161.015 -1.47822 66.7353 -133.831 226.032 -80.1186 -1010.95 PRESSAVG: 3197400 583.489 -7.94993 102.376 -7.94993 277.87 26.6109 88.1852 30.6304 -969.21 GPRESSAVG: 3197400 592.254 -8.88951 108.45 -5.72639 284.938 21.1045 89.0151 34.2408 -976.884 ENERGY: 3197400 6301.3246 12299.3706 4999.4406 243.7816 -113649.7712 1147.7278 0.9029 0.0000 35393.4757 -53263.7474 310.0956 -88657.2230 -53076.6108 309.8725 -12515.9699 -174.7525 455971.8145 -35.9501 -33.2307 SMD 3197500 -14.7677 -4.117 -26.7971 0 -0 69.505 PRESSURE: 3197500 -11881 -210.837 6.42271 -210.837 -11701.7 -10.2884 -0.760503 -3.27807 -12697.2 GPRESSURE: 3197500 801.081 -150.416 82.2482 120.468 589.315 79.2165 -3.83236 34.2772 -384.315 PRESSAVG: 3197500 717.095 -63.5036 72.4468 -63.5036 298.553 148.533 61.3424 150.407 -1028.91 GPRESSAVG: 3197500 707.051 -72.0484 76.0264 -60.8397 290.672 160.692 50.6208 135.789 -1023.46 ENERGY: 3197500 6334.5803 12250.5453 4994.9115 241.9729 -113887.7981 1323.9476 2.0787 0.0000 35520.2075 -53219.5543 311.2060 -88739.7618 -53025.8242 309.7535 -12093.3254 335.3601 455136.4054 -4.4219 -8.5775 SMD 3197600 -14.256 -3.9135 -26.1519 0 0 -154.978 PRESSURE: 3197600 -11980.1 -36.4413 -50.1122 -36.4413 -12287.6 282.139 -50.1701 297.773 -13248.8 GPRESSURE: 3197600 304.123 -93.4856 -59.4345 97.4184 132.988 273.779 37.2389 253.431 -1268.4 PRESSAVG: 3197600 714.274 -73.0519 24.0266 -73.0519 351.957 147.357 19.5576 160.294 -1050.7 GPRESSAVG: 3197600 707.712 -65.792 27.4394 -74.7869 359.962 136.574 24.1701 167.253 -1060.19 ENERGY: 3197600 6403.6867 12300.1908 4995.5824 253.2184 -113655.6063 1194.3687 2.3493 0.0000 35282.4898 -53223.7203 309.1232 -88506.2101 -53039.6443 309.2276 -12505.5285 -277.0956 456259.5711 5.1768 2.4959 SMD 3197700 -14.267 -4.03699 -25.9596 0 0 -222.112 PRESSURE: 3197700 -11656.5 50.547 69.9821 50.547 -12440.8 92.886 70.2209 108.967 -13157.2 GPRESSURE: 3197700 458.838 -87.7272 54.8414 23.9745 -86.0604 173.917 78.025 71.4599 -1149.44 PRESSAVG: 3197700 730.752 -23.4238 88.723 -23.4238 135.721 89.1258 89.4856 104.482 -863.054 GPRESSAVG: 3197700 738.278 -27.1222 83.0864 -27.7106 136.121 94.0581 95.2979 92.5047 -861.175 ENERGY: 3197700 6350.9116 12243.3608 4975.2576 255.9412 -113465.3075 1186.1485 1.0374 0.0000 35242.3171 -53210.3332 308.7713 -88452.6503 -53029.8523 309.1570 -12418.1620 -258.8864 457047.2928 1.1398 4.4080 SMD 3197800 -14.1737 -4.45191 -26.2843 0 0 -109.676 PRESSURE: 3197800 -11331.5 -71.5319 439.911 -71.5319 -12394.5 -203.614 438.647 -184.079 -12551.9 GPRESSURE: 3197800 938.574 -46.8083 152.832 110.326 119.17 -123.598 86.2908 -205.074 -524.558 PRESSAVG: 3197800 764.87 3.24006 75.494 3.24006 270.278 170.073 74.0927 184.612 -933.008 GPRESSAVG: 3197800 768.168 1.99735 67.6411 8.64786 260.856 173.828 66.2469 189.313 -934.232 ENERGY: 3197800 6442.4923 12328.1058 4986.3178 232.8420 -114007.5201 1432.8700 1.5237 0.0000 35373.5804 -53209.7881 309.9213 -88583.3685 -53020.2053 309.5358 -12092.6162 177.7286 455634.5696 34.0466 31.5973 SMD 3197900 -14.322 -4.6238 -26.684 0 -0 28.83 PRESSURE: 3197900 -11970.2 -186.935 -226.892 -186.935 -11903.2 266.893 -234.515 280.151 -13253.4 GPRESSURE: 3197900 510.602 -273.799 -427.507 -110.128 -15.3175 264.557 -314.912 124.565 -1349.72 PRESSAVG: 3197900 807.88 -102.369 5.04635 -102.369 270.38 99.2867 1.59847 116.4 -1101.78 GPRESSAVG: 3197900 800.903 -102.045 5.07814 -104.881 273.249 95.38 6.7651 133.906 -1097.01 ENERGY: 3197900 6398.8347 12348.8706 4980.4922 247.0565 -113962.7734 1409.9376 2.0515 0.0000 35450.9347 -53124.5956 310.5990 -88575.5304 -52933.5776 310.3653 -12375.5776 -284.8129 456029.7825 -7.8396 -7.6200 SMD 3198000 -14.6442 -4.61384 -27.0029 0 -0 139.281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3198000 -11397.4 -284.932 186.666 -284.932 -11669 402.406 180.782 409.336 -13331.5 GPRESSURE: 3198000 568.769 -243.157 121.381 -304.359 385.518 423.015 50.3338 249.012 -1247.71 PRESSAVG: 3198000 779.7 -146.667 7.21377 -146.667 269.488 135.75 -0.0699031 147.3 -1044.67 GPRESSAVG: 3198000 780.072 -140.52 14.223 -152.574 278.521 137.521 3.26718 134.316 -1042.1 TIMING: 3198000 CPU: 44485.8, 0.0229598/step Wall: 44485.8, 0.0229598/step, 25.8999 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3198000 6421.8797 12377.5657 4995.4545 258.9871 -113813.0854 1238.5455 2.0041 0.0000 35363.6835 -53154.9653 309.8346 -88518.6489 -52965.5811 310.3867 -12132.6431 -97.8069 456303.6718 1.5052 5.4962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3198000 WRITING COORDINATES TO DCD FILE AT STEP 3198000 WRITING COORDINATES TO RESTART FILE AT STEP 3198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3198000 FINISHED WRITING RESTART VELOCITIES SMD 3198100 -14.7347 -4.38811 -26.9041 0 -0 104.612 PRESSURE: 3198100 -11335.6 -98.6284 76.3383 -98.6284 -11984.4 170.169 72.5232 173.617 -13276.4 GPRESSURE: 3198100 867.721 -283.48 167.753 -28.4436 413.04 -15.9957 114.61 -177.099 -1084.51 PRESSAVG: 3198100 762.946 -115.743 71.7353 -115.743 342.16 86.4519 65.8326 89.8414 -1076.74 GPRESSAVG: 3198100 767.458 -113.304 72.1856 -111.055 335.985 87.5462 59.2589 86.571 -1073.66 ENERGY: 3198100 6347.8325 12350.3778 5025.1060 237.1689 -113643.7840 1188.6501 1.5317 0.0000 35281.1200 -53211.9969 309.1112 -88493.1169 -53029.0359 310.2182 -12198.8067 65.4183 455780.5774 9.4549 9.9295 SMD 3198200 -14.7592 -4.38743 -26.1318 0 0 -164.025 PRESSURE: 3198200 -11862 -94.9595 -159.768 -94.9595 -12271.3 233.889 -154.237 218.526 -13473.3 GPRESSURE: 3198200 409.721 206.078 1.9588 131.708 23.8211 10.3906 -137.787 86.3844 -1308.89 PRESSAVG: 3198200 708.163 -123.245 120.325 -123.245 312.23 62.0376 121.887 54.2395 -1032.59 GPRESSAVG: 3198200 714.475 -122.478 122.614 -123.899 311.573 58.4595 128.954 53.4111 -1034.41 ENERGY: 3198200 6500.2830 12337.8688 4991.5913 249.0874 -113656.3141 1142.4740 1.6229 0.0000 35197.8301 -53235.5566 308.3815 -88433.3867 -53053.0561 309.7154 -12535.5499 -291.7835 455428.3888 -4.0641 -2.7871 SMD 3198300 -14.743 -4.52807 -26.1595 0 0 -154.763 PRESSURE: 3198300 -11731.6 -200.254 174.08 -200.254 -11964.6 -282.205 180.713 -296.667 -13199.7 GPRESSURE: 3198300 489.423 -24.0996 263.45 -121.092 634 -311.411 260.045 -262.883 -1203.14 PRESSAVG: 3198300 660.676 -117.154 47.5766 -117.154 288.359 4.49704 51.578 -8.80573 -978.221 GPRESSAVG: 3198300 655.852 -118.431 51.7163 -120.699 289.465 -2.49131 44.0998 0.242318 -986.892 ENERGY: 3198300 6407.5875 12314.9326 5029.0850 231.1590 -113465.7538 1182.5472 1.7066 0.0000 35024.2915 -53274.4446 306.8611 -88298.7360 -53088.3294 308.3819 -12298.6450 -26.5725 455330.0661 -9.7287 -13.8582 SMD 3198400 -14.8083 -4.98875 -26.3467 0 0 -90.0651 PRESSURE: 3198400 -12044.3 -524.701 288.12 -524.701 -12634.2 -49.035 287.992 -56.3354 -13542.8 GPRESSURE: 3198400 345.984 -361.935 270.101 -270.138 -143.994 -69.5285 234.441 -40.6261 -1530.26 PRESSAVG: 3198400 640.553 -213.15 143.931 -213.15 313.312 -37.2993 147.257 -50.3621 -929.642 GPRESSAVG: 3198400 638.846 -211.235 131.825 -214.732 312.512 -29.0337 147.18 -51.3975 -930.083 ENERGY: 3198400 6367.4099 12521.2388 5055.7594 255.1643 -113366.1382 1019.3883 2.9249 0.0000 34883.2473 -53261.0054 305.6253 -88144.2528 -53073.6847 307.7353 -12740.4440 -442.7565 455811.9132 8.0743 7.0917 SMD 3198500 -14.6967 -5.09403 -26.6676 0 -0 21.0588 PRESSURE: 3198500 -11776.7 -126.124 105.62 -126.124 -12369.8 199.661 98.0743 196.655 -13741 GPRESSURE: 3198500 612.074 -209.535 180.988 -134.002 -34.6223 164.58 231.433 329.118 -1385.29 PRESSAVG: 3198500 625.949 -157.075 19.7185 -157.075 220.607 -64.0141 15.4837 -64.9991 -969.831 GPRESSAVG: 3198500 627.823 -171.545 18.3369 -143.328 218.471 -71.3887 23.4169 -63.7577 -967.73 ENERGY: 3198500 6421.9808 12370.5475 5014.8813 258.9938 -113570.6560 1045.8014 2.7315 0.0000 35203.6253 -53252.0944 308.4323 -88455.7197 -53065.3784 308.7552 -12629.1492 -269.2778 455381.2037 -41.0918 -40.4785 SMD 3198600 -14.1141 -5.17194 -26.6898 0 -0 28.4214 PRESSURE: 3198600 -10908.2 -160.777 46.0704 -160.777 -11510.1 61.402 42.0092 60.4095 -12434.2 GPRESSURE: 3198600 1507.28 -58.194 43.4195 -82.3145 764.023 209.299 21.4657 -121.761 -103.7 PRESSAVG: 3198600 813.626 -41.5125 102.864 -41.5125 232.356 -3.58771 97.5038 -7.43657 -900.64 GPRESSAVG: 3198600 806.89 -39.5881 106.765 -43.9436 230.343 -2.07689 95.4727 -11.6814 -894.578 ENERGY: 3198600 6370.2845 12286.7074 4986.3504 259.7777 -114015.6018 1394.6280 2.1458 0.0000 35364.9707 -53350.7372 309.8459 -88715.7079 -53159.3180 309.4809 -11617.4848 722.5337 454089.0304 48.4471 47.5517 SMD 3198700 -13.7054 -4.73282 -26.4025 0 0 -71.7225 PRESSURE: 3198700 -11743.2 -290.385 -86.4848 -290.385 -12056.6 -172.495 -85.3096 -171.321 -13683.5 GPRESSURE: 3198700 630.442 16.3383 102.016 -151.047 359.031 -13.7025 -61.0192 62.1493 -1076.7 PRESSAVG: 3198700 819.35 -123.787 -50.1232 -123.787 116.553 -1.95822 -51.6502 -0.622249 -960.411 GPRESSAVG: 3198700 824.401 -110.919 -47.9696 -121.343 115.028 -1.83239 -42.9783 -5.29481 -957.129 ENERGY: 3198700 6374.7438 12256.9779 5058.6314 249.9208 -114116.6984 1430.1227 1.0193 0.0000 35300.9817 -53444.3008 309.2852 -88745.2824 -53254.5924 309.6095 -12494.4048 -29.0748 454547.7165 -8.1694 -5.9000 SMD 3198800 -14.1323 -5.02092 -26.5007 0 0 -37.9815 PRESSURE: 3198800 -11348.7 -227.745 417.871 -227.745 -11599.7 -132.844 411.251 -134.234 -12513.5 GPRESSURE: 3198800 1170.71 -158.969 414.254 -34.5354 687.33 -22.4406 432.773 -199.414 -528.124 PRESSAVG: 3198800 638.171 -77.1708 -41.5267 -77.1708 258.3 -97.3886 -44.7788 -99.2896 -944.438 GPRESSAVG: 3198800 634.762 -91.6124 -39.5636 -84.8494 270.649 -92.9263 -57.1925 -96.8038 -951.613 ENERGY: 3198800 6391.8483 12235.2915 4993.8120 257.6100 -113906.8596 1471.2650 0.9475 0.0000 35032.1665 -53523.9188 306.9301 -88556.0853 -53339.2765 308.4417 -11820.6212 443.3058 455024.0305 -15.9890 -15.4007 SMD 3198900 -14.447 -5.22424 -27.0204 0 -0 142.21 PRESSURE: 3198900 -11670.6 -45.7756 138.337 -45.7756 -12493.4 147.288 123.636 154.693 -12866.3 GPRESSURE: 3198900 750.18 -42.5388 171.072 54.2422 -264.665 -94.4287 325.707 122.895 -784.289 PRESSAVG: 3198900 720.508 -45.9487 -23.2487 -45.9487 268.978 -53.6464 -33.8804 -50.6174 -905.463 GPRESSAVG: 3198900 719.39 -40.4909 -15.182 -56.339 265.087 -59.3313 -39.2104 -41.6702 -912.014 ENERGY: 3198900 6409.6171 12229.9998 5001.0982 248.5516 -113851.6686 1232.4693 0.8457 0.0000 35244.1642 -53484.9226 308.7874 -88729.0868 -53299.5730 308.6933 -12343.4313 -99.5910 454690.7217 28.0078 24.1544 SMD 3199000 -14.2183 -5.18597 -26.9366 0 -0 112.757 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3199000 -12169 55.5283 -95.6794 55.5283 -12171.1 434.893 -114.028 436.372 -13172.1 GPRESSURE: 3199000 264.021 88.932 -9.40974 162.779 36.2313 317.051 -119.665 270.79 -1105.22 PRESSAVG: 3199000 552.47 -33.2884 -29.2436 -33.2884 318.121 31.9822 -46.0111 38.5631 -983.342 GPRESSAVG: 3199000 560.96 -26.3787 -38.914 -27.9119 313.085 37.0439 -42.578 27.0418 -978.431 TIMING: 3199000 CPU: 44508.7, 0.0229717/step Wall: 44508.7, 0.0229717/step, 25.9069 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3199000 6547.9423 12195.3634 5034.3031 258.9838 -113877.9988 1177.9005 1.6556 0.0000 35191.9863 -53469.8639 308.3303 -88661.8501 -53284.5562 308.5636 -12504.0651 -268.3216 454091.4804 -37.5839 -34.7954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3199000 WRITING COORDINATES TO DCD FILE AT STEP 3199000 WRITING COORDINATES TO RESTART FILE AT STEP 3199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3199000 FINISHED WRITING RESTART VELOCITIES SMD 3199100 -14.4346 -5.51224 -26.1805 0 0 -150.258 PRESSURE: 3199100 -11700.2 151.745 -220.994 151.745 -12278.8 -90.2752 -229.566 -90.2901 -12930.6 GPRESSURE: 3199100 460.85 57.4158 -126.86 160.288 319.148 -25.4367 -221.652 37.0283 -953.385 PRESSAVG: 3199100 725.114 64.6165 -29.3459 64.6165 333.279 40.5632 -42.8779 41.9711 -1049.01 GPRESSAVG: 3199100 721.424 57.0477 -29.0146 75.6414 338.508 38.7951 -36.1076 46.9767 -1047.88 ENERGY: 3199100 6543.5856 12231.6652 4990.5611 247.8813 -113648.0426 1059.4095 1.3429 0.0000 35173.4951 -53400.1019 308.1683 -88573.5969 -53215.0379 308.8207 -12303.1819 -57.7959 454637.1155 3.1294 4.0179 SMD 3199200 -14.1207 -5.29043 -25.8576 0 0 -262.779 PRESSURE: 3199200 -11708.3 -258.632 20.2815 -258.632 -12397 -254.867 9.70485 -253.229 -13253.7 GPRESSURE: 3199200 426.851 -135.327 -195.775 -60.6489 -153.686 -9.17688 -10.6297 -87.2649 -1434.75 PRESSAVG: 3199200 676.915 -52.8532 25.0018 -52.8532 387.494 62.3575 15.2423 60.8522 -1067.19 GPRESSAVG: 3199200 675.042 -57.4836 31.7231 -57.1473 383.133 66.3669 16.2883 67.0582 -1074.16 ENERGY: 3199200 6430.1988 12206.9520 4953.2641 256.1895 -113516.8764 1046.3496 2.0016 0.0000 35201.4124 -53420.5084 308.4129 -88621.9208 -53231.6517 307.8347 -12452.9854 -387.1934 455335.6315 -0.9280 -5.3299 LDB: ============= START OF LOAD BALANCING ============== 44520.9 LDB: ============== END OF LOAD BALANCING =============== 44520.9 SMD 3199300 -14.0255 -4.91981 -26.0527 0 0 -195.348 PRESSURE: 3199300 -10941.2 -272.485 -78.3492 -272.485 -11961.9 122.47 -91.3328 123.139 -13072.5 GPRESSURE: 3199300 1293.21 49.6346 -81.6632 -179.605 638.034 3.42553 -51.892 148.972 -755.481 PRESSAVG: 3199300 789.922 -106.159 -63.8671 -106.159 307.289 -1.93079 -75.3512 -2.0693 -1080.41 GPRESSAVG: 3199300 793.597 -97.7797 -69.5669 -114.04 312.025 2.0513 -83.5237 -10.3612 -1070.96 ENERGY: 3199300 6362.8917 12188.1656 5038.8947 253.1483 -113850.2090 1341.8659 1.3212 0.0000 35207.2769 -53456.6447 308.4643 -88663.9216 -53264.5008 308.7375 -11991.8760 391.9200 454013.5742 5.6006 11.5551 LDB: ============= START OF LOAD BALANCING ============== 44523.3 LDB: TIME 44523.3 LOAD: AVG 1.50997 MAX 1.54099 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22891 LDB: TIME 44523.3 LOAD: AVG 1.50997 MAX 1.54099 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22891 LDB: ============== END OF LOAD BALANCING =============== 44523.3 SMD 3199400 -14.6036 -5.80344 -26.5855 0 0 -10.5805 PRESSURE: 3199400 -11271.7 34.5042 -103.741 34.5042 -12286.8 45.0261 -114.955 49.5196 -13127.7 GPRESSURE: 3199400 833.992 131.158 74.3768 127.616 357.502 97.7883 52.9327 -25.0897 -944.328 PRESSAVG: 3199400 694.861 1.16677 -75.4775 1.16677 376.103 -9.03378 -86.9438 -7.89292 -1122.58 GPRESSAVG: 3199400 691.376 1.0651 -73.2867 11.2944 380.417 -15.9176 -87.1986 -5.94721 -1118.94 ENERGY: 3199400 6472.3114 12378.9303 4995.8004 253.5841 -113699.6932 1182.4343 1.8518 0.0000 35025.8639 -53388.9170 306.8748 -88414.7810 -53198.6028 308.7719 -12228.7518 82.3887 454308.4010 -17.2067 -15.7149 SMD 3199500 -14.6944 -5.10065 -26.9114 0 -0 102.269 PRESSURE: 3199500 -11631 185.545 -140.194 185.545 -12366.6 -146.422 -146.72 -123.436 -13097.7 GPRESSURE: 3199500 630.136 152.86 -5.86008 25.0078 245.757 -125.984 -26.5674 20.7219 -804.39 PRESSAVG: 3199500 751.456 -118.712 -57.0408 -118.712 298.921 1.43807 -66.9887 14.9838 -1076.34 GPRESSAVG: 3199500 755.534 -113.675 -57.7831 -120.172 290.508 -3.21534 -65.5159 12.4224 -1082.97 ENERGY: 3199500 6448.7001 12283.7365 4996.6077 246.3578 -113704.2040 1243.7072 1.9798 0.0000 35157.7577 -53325.3573 308.0304 -88483.1150 -53136.0280 308.2116 -12365.1311 23.8340 455029.2737 -8.6533 -12.3101 SMD 3199600 -14.2598 -4.30632 -26.3465 0 0 -94.3262 PRESSURE: 3199600 -11541.3 62.6178 -115.083 62.6178 -12387.8 -194.212 -120.397 -187.045 -13315.4 GPRESSURE: 3199600 806.375 -20.8428 -105.129 -83.6987 197.847 -30.1017 35.4383 -111.039 -1137.64 PRESSAVG: 3199600 753.351 -21.1195 -82.1571 -21.1195 319.758 47.8623 -88.8686 64.8527 -1082.58 GPRESSAVG: 3199600 753.694 -20.8746 -83.6465 -25.5536 318.912 59.187 -92.4255 66.9945 -1078.51 ENERGY: 3199600 6507.2505 12378.9403 5001.8404 257.9734 -113650.3584 1240.9611 0.5475 0.0000 35027.1846 -53235.6605 306.8864 -88262.8450 -53045.8170 308.5296 -12414.8094 -44.4735 454328.7288 -3.1562 -1.9666 SMD 3199700 -14.0863 -4.3484 -26.2259 0 0 -136.56 PRESSURE: 3199700 -11432.8 75.9547 -167.297 75.9547 -12409.8 12.4286 -178.489 26.1447 -12928.9 GPRESSURE: 3199700 737.539 185.695 -150.212 146.11 169.029 -111.477 -249.88 85.0351 -1154.61 PRESSAVG: 3199700 811.396 -18.9365 -10.1012 -18.9365 403.039 67.8234 -18.2212 75.729 -1170.18 GPRESSAVG: 3199700 807.97 -28.0901 -3.75281 -13.8942 415.143 43.4896 -17.5512 79.925 -1186.12 ENERGY: 3199700 6441.2975 12304.5252 5014.3883 242.5933 -113393.3276 1100.0232 1.2884 0.0000 35038.7728 -53250.4389 306.9879 -88289.2117 -53065.9203 308.4433 -12257.1724 -82.6796 455099.8782 14.7531 12.3302 SMD 3199800 -14.1989 -4.69753 -26.2966 0 0 -112.337 PRESSURE: 3199800 -11995.3 -81.6329 -293.308 -81.6329 -12177.4 -73.1824 -306.745 -69.2938 -14362.7 GPRESSURE: 3199800 403.155 95.823 -467.964 2.1693 203.07 30.2277 -325.928 -266.812 -1846.97 PRESSAVG: 3199800 851.135 -45.9874 -73.9374 -45.9874 304.011 -24.6349 -86.2602 -18.6202 -1164.6 GPRESSAVG: 3199800 852.269 -29.9679 -86.373 -58.484 297.954 -5.6263 -73.3967 -30.8042 -1156.81 ENERGY: 3199800 6438.9629 12357.5793 5059.2291 250.4433 -113644.3670 1016.2553 0.9305 0.0000 35304.5439 -53216.4225 309.3165 -88520.9664 -53022.5446 309.0155 -12845.1439 -413.5826 454772.3368 -3.1517 -2.1963 SMD 3199900 -13.9035 -5.2582 -26.398 0 0 -77.4655 PRESSURE: 3199900 -11818.3 -331.401 -59.0129 -331.401 -11633.5 -84.9065 -72.0757 -79.7828 -13959.4 GPRESSURE: 3199900 530.09 -23.5428 -193.865 -256.245 524.178 15.3789 -45.8571 3.32005 -1508.94 PRESSAVG: 3199900 751.449 -54.9645 -31.5312 -54.9645 338.587 135.269 -44.9792 139.052 -1046.12 GPRESSAVG: 3199900 755.083 -65.0391 -22.1659 -44.4434 332.011 125.409 -48.0037 152.087 -1044.92 ENERGY: 3199900 6404.6785 12316.3119 5059.6438 239.1144 -113572.3610 1029.6160 1.1247 0.0000 35424.7168 -53097.1549 310.3693 -88521.8717 -52908.1084 309.8465 -12470.3932 -151.5570 454170.8302 14.6395 14.0595 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3200000 -13.6289 -5.01463 -26.4861 0 0 -47.2149 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3200000 -11148.7 -154.794 -116.927 -154.794 -11896.5 94.0171 -120.702 99.3284 -13066.6 GPRESSURE: 3200000 1121.7 -85.8837 2.06458 -102.611 333.256 205.573 9.82387 -35.7034 -962.564 PRESSAVG: 3200000 695.421 -41.4893 -35.5021 -41.4893 327.199 116.891 -43.4252 120.775 -1073.55 GPRESSAVG: 3200000 692.438 -31.7398 -30.4734 -52.2178 322.69 121.09 -47.8373 115.598 -1070.23 TIMING: 3200000 CPU: 44531.7, 0.0229856/step Wall: 44531.7, 0.0229856/step, 25.9163 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200000 6518.5177 12261.7846 5026.6289 270.0918 -113381.6754 1044.6498 0.4503 0.0000 35079.8916 -53179.6606 307.3482 -88259.5522 -53000.2526 309.7841 -12037.2515 164.1304 454083.1519 -16.9757 -18.3685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200000 WRITING COORDINATES TO DCD FILE AT STEP 3200000 WRITING COORDINATES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART VELOCITIES SMD 3200100 -13.9515 -5.18681 -26.712 0 -0 30.9148 PRESSURE: 3200100 -10877.8 -233.146 156.267 -233.146 -11841.9 -36.3419 146.262 -37.5352 -13175.7 GPRESSURE: 3200100 1245.8 -306.793 93.6543 -294.76 307.91 4.22876 70.0588 -96.2882 -814.096 PRESSAVG: 3200100 782.937 -97.9475 54.8908 -97.9475 419.048 81.7863 47.0834 87.6929 -1237.56 GPRESSAVG: 3200100 786.902 -111.967 48.4354 -89.8064 426.243 77.7871 45.5238 87.2578 -1236.79 ENERGY: 3200100 6480.2311 12255.1385 5053.2609 238.7996 -113559.4481 1087.9011 1.2066 0.0000 35290.9901 -53151.9201 309.1977 -88442.9102 -52968.2030 309.6103 -11965.1517 246.5396 453957.5061 -11.8597 -7.8824 SMD 3200200 -14.2121 -5.27777 -26.2692 0 0 -123.251 PRESSURE: 3200200 -11610.7 94.9574 66.3477 94.9574 -12239.3 0.529868 65.5345 -11.2603 -13137.1 GPRESSURE: 3200200 468.712 -206.639 181.731 -19.1398 -145.68 5.69029 98.0789 -22.2286 -986.969 PRESSAVG: 3200200 922.082 -1.08934 107.453 -1.08934 344.34 -12.0543 100.98 -17.9046 -1201.93 GPRESSAVG: 3200200 924.994 -2.97325 104.317 1.11118 343.472 -8.73059 110.901 -25.6713 -1208.18 ENERGY: 3200200 6447.9489 12306.3720 5002.7968 249.0353 -113374.6066 878.7720 0.9381 0.0000 35372.9809 -53115.7624 309.9161 -88488.7433 -52922.8615 309.7639 -12329.0119 -221.3123 454082.9941 21.4960 20.0946 SMD 3200300 -14.4036 -4.64638 -26.1993 0 0 -147.895 PRESSURE: 3200300 -11442.2 -15.1358 209.105 -15.1358 -11990.4 -544.525 215.013 -558.172 -13827.5 GPRESSURE: 3200300 803.167 -134.744 408.53 -85.1342 199.383 -130.055 224.684 -349.744 -1515.36 PRESSAVG: 3200300 881.852 90.2029 39.1217 90.2029 389.484 -72.1607 43.9419 -87.2124 -1269.8 GPRESSAVG: 3200300 871.347 95.8063 48.4492 95.174 387.625 -67.1798 36.238 -76.9258 -1256.59 ENERGY: 3200300 6446.9231 12360.9894 5005.4356 256.5386 -113375.3786 907.3869 1.7541 0.0000 35282.0590 -53114.2919 309.1195 -88396.3510 -52929.9975 310.1921 -12420.0367 -170.9367 454190.1338 0.5133 0.7946 SMD 3200400 -14.4777 -3.88068 -26.2181 0 0 -141.699 PRESSURE: 3200400 -11847.5 -74.964 185.08 -74.964 -11391.8 -632.593 186.301 -638.579 -13773.5 GPRESSURE: 3200400 546.907 77.7779 107.233 119.763 585.143 -168.563 161.468 -298.534 -1408.38 PRESSAVG: 3200400 855.641 -50.1788 74.9124 -50.1788 406.202 -155.257 76.7834 -163.762 -1250.42 GPRESSAVG: 3200400 865.192 -46.9926 72.7811 -64.7241 412.06 -158.639 69.354 -167.09 -1264.47 ENERGY: 3200400 6550.8003 12322.0001 5025.4669 262.0528 -113623.2426 1047.8374 1.5853 0.0000 35331.6439 -53081.8559 309.5539 -88413.4997 -52898.7975 309.8597 -12337.5734 -92.1089 453071.3617 3.8089 4.2615 SMD 3200500 -14.4313 -3.59039 -26.3211 0 0 -106.261 PRESSURE: 3200500 -11943.6 -150.088 257.573 -150.088 -12105.6 -329.307 259.138 -327.534 -13228.5 GPRESSURE: 3200500 510.63 -202.682 99.0975 -48.6776 48.8246 -163.318 22.7276 -132.17 -1070.16 PRESSAVG: 3200500 821.105 -78.2697 182.285 -78.2697 432.626 -134.052 186.454 -133.584 -1209.44 GPRESSAVG: 3200500 816.359 -88.0901 173.647 -72.3607 427.225 -148.212 195.569 -126.089 -1206.78 ENERGY: 3200500 6555.0430 12327.6141 4971.3799 258.0779 -113623.7041 1137.9708 1.0476 0.0000 35279.3293 -53093.2415 309.0955 -88372.5708 -52912.5827 309.2264 -12425.8854 -170.2359 453348.4075 14.7642 12.2684 SMD 3200600 -14.7601 -3.54149 -26.4257 0 0 -70.285 PRESSURE: 3200600 -11417.1 313.163 -68.6863 313.163 -12223.9 292.774 -71.2376 291.56 -13825.9 GPRESSURE: 3200600 799.287 190.796 -175.04 152.759 237.084 296.698 -46.3189 178.251 -1289.97 PRESSAVG: 3200600 737.625 27.872 62.7989 27.872 392.261 -49.6287 63.8267 -49.6479 -1103.37 GPRESSAVG: 3200600 738.987 32.8393 61.4955 29.7918 397.138 -43.6561 60.3945 -56.644 -1109.4 ENERGY: 3200600 6501.7359 12363.4734 4988.6866 276.7537 -113360.6376 1010.3833 0.8274 0.0000 35217.9266 -53000.8507 308.5576 -88218.7773 -52819.7253 309.6378 -12488.9674 -84.5328 454371.4949 8.8385 8.9093 SMD 3200700 -14.7396 -3.61305 -26.7667 0 -0 47.828 PRESSURE: 3200700 -11339.8 117.912 328.608 117.912 -12584.1 97.1768 318.144 102.847 -13577.8 GPRESSURE: 3200700 629.257 86.6731 140.924 27.8503 -164.269 -33.0245 16.306 268.823 -1404.81 PRESSAVG: 3200700 818.94 -21.4495 107.561 -21.4495 357.932 2.37131 101.215 4.34169 -1216.52 GPRESSAVG: 3200700 808.048 -23.3204 120.93 -28.9226 355.574 10.6754 99.5751 14.6568 -1200.72 ENERGY: 3200700 6531.7802 12355.6234 4948.9025 252.3397 -113473.1976 965.8284 1.3389 0.0000 35402.0148 -53015.3697 310.1704 -88417.3846 -52830.0598 310.0071 -12500.5611 -313.2736 454808.9695 -13.2161 -12.3660 SMD 3200800 -14.6139 -3.41332 -26.3638 0 0 -92.4925 PRESSURE: 3200800 -10914.5 50.6383 105.132 50.6383 -11619.3 -194.143 106.416 -187.574 -13500.6 GPRESSURE: 3200800 1080.36 36.8146 -66.3504 -33.1064 511.069 -215.488 -8.23235 -223.675 -1182.05 PRESSAVG: 3200800 889.376 17.0634 134.915 17.0634 327.282 -124.026 128.481 -120.455 -1162.46 GPRESSAVG: 3200800 906.512 11.2043 125.566 29.9845 318.294 -122.379 128.065 -127.872 -1168.03 ENERGY: 3200800 6485.3449 12228.5078 5023.2652 243.3335 -113562.3189 1176.3766 0.8578 0.0000 35361.6131 -53043.0201 309.8165 -88404.6331 -52859.6390 309.9510 -12011.4748 136.4620 453896.3992 18.0666 18.9263 SMD 3200900 -14.3248 -3.6484 -26.09 0 0 -187.927 PRESSURE: 3200900 -11193.6 -53.7206 331.268 -53.7206 -12625.1 -154.846 323.753 -149.892 -13771.6 GPRESSURE: 3200900 801.24 134.188 167.79 86.3455 -47.5718 -23.4186 58.8394 28.8904 -1457.24 PRESSAVG: 3200900 978.188 79.2433 82.8761 79.2433 287.921 -52.2288 77.7048 -43.6345 -1265.26 GPRESSAVG: 3200900 960.746 93.8402 87.3613 71.6737 303.773 -48.5495 76.2558 -40.4332 -1264.04 ENERGY: 3200900 6466.9176 12266.6727 4994.4916 260.4371 -113464.6563 1072.0746 1.1205 0.0000 35286.8043 -53116.1381 309.1610 -88402.9423 -52921.7356 309.5412 -12530.0769 -234.5250 454478.9100 0.2826 0.1591 SMD 3201000 -14.1683 -4.13515 -25.9002 0 0 -254.217 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3201000 -11165.2 -248.839 420.748 -248.839 -11920.5 52.5494 414.208 56.1497 -13746 GPRESSURE: 3201000 1113.92 -179.877 233.105 -289.192 574.555 470.402 43.8981 180.588 -1436.79 PRESSAVG: 3201000 926.179 35.6079 78.2173 35.6079 456.643 -8.04909 71.5334 -4.52693 -1358.01 GPRESSAVG: 3201000 933.643 38.5219 77.3784 30.6978 448.204 -6.09101 68.766 -6.93624 -1355.4 TIMING: 3201000 CPU: 44554.7, 0.0230125/step Wall: 44554.7, 0.0230125/step, 25.9402 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3201000 6449.1731 12396.0198 4994.2821 266.7496 -113763.8343 1278.0621 1.3139 0.0000 35332.3201 -53045.9136 309.5598 -88378.2337 -52866.3577 309.9719 -12277.2353 83.8923 454617.5717 8.2712 8.8162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3201000 WRITING COORDINATES TO DCD FILE AT STEP 3201000 WRITING COORDINATES TO RESTART FILE AT STEP 3201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3201000 FINISHED WRITING RESTART VELOCITIES SMD 3201100 -13.7079 -3.99324 -26.1016 0 0 -184.613 PRESSURE: 3201100 -11004.3 71.6238 349.29 71.6238 -12117.6 -76.1587 346.668 -72.4832 -13968.8 GPRESSURE: 3201100 1250.53 -100.556 504.897 -42.7657 223.515 45.607 380.155 -60.3446 -1504.63 PRESSAVG: 3201100 994.324 21.4292 60.1597 21.4292 319.397 -109.279 54.4626 -106.133 -1255.73 GPRESSAVG: 3201100 1006.59 5.21725 63.1071 30.0863 309.161 -113.102 54.2765 -102.199 -1256.07 ENERGY: 3201100 6359.4057 12332.0905 5033.6231 254.5425 -113312.5924 944.8501 1.4166 0.0000 35250.5104 -53136.1535 308.8430 -88386.6640 -52953.3492 309.3493 -12363.5699 -10.1957 455007.1011 19.3316 19.8944 SMD 3201200 -14.2859 -3.95237 -26.2391 0 0 -137.187 PRESSURE: 3201200 -11322.3 106.102 178.1 106.102 -11836.8 325.229 173.118 327.686 -13811 GPRESSURE: 3201200 920.16 16.6414 135.12 85.164 348.287 162.211 101.461 185.043 -1170.8 PRESSAVG: 3201200 973.997 38.4413 164.497 38.4413 245.918 -15.9772 159.543 -12.342 -1283.31 GPRESSAVG: 3201200 962.572 52.1859 161.181 32.4791 248.852 -13.1071 162.091 -13.4964 -1282.54 ENERGY: 3201200 6456.1455 12255.6752 4984.4341 249.3186 -113440.9292 1171.9710 0.9875 0.0000 35224.0391 -53098.3583 308.6111 -88322.3974 -52916.7619 309.4482 -12323.3936 32.5477 454885.0547 -21.1318 -23.7056 SMD 3201300 -14.2647 -4.50376 -26.1969 0 0 -152.21 PRESSURE: 3201300 -11497.7 -293.567 239.122 -293.567 -11279.6 263.825 235.877 272.291 -13746.5 GPRESSURE: 3201300 883.829 -92.271 153.716 -308.452 518.588 241.613 144.828 191.908 -1114.46 PRESSAVG: 3201300 854.792 6.42062 52.5592 6.42062 344.267 7.40792 45.3535 15.1082 -1201.96 GPRESSAVG: 3201300 849.154 10.8605 49.1142 5.72396 346.649 -13.5293 52.7853 18.3526 -1206.06 ENERGY: 3201300 6399.5164 12317.0191 4965.4759 248.9297 -113679.0296 1212.3201 0.9769 0.0000 35351.2423 -53183.5490 309.7256 -88534.7914 -52996.4443 309.4781 -12174.5920 95.9843 455242.9212 -0.9675 -3.4205 SMD 3201400 -14.4441 -4.61985 -26.1203 0 0 -179.161 PRESSURE: 3201400 -11572 53.014 281.799 53.014 -11794.3 188.25 278.947 182.617 -13054.2 GPRESSURE: 3201400 913.148 -107.913 284.241 -185.699 283.863 107.605 213.309 -16.4358 -866.355 PRESSAVG: 3201400 798.97 -49.4061 135.017 -49.4061 457.61 -15.7392 131.412 -12.284 -1227.44 GPRESSAVG: 3201400 805.801 -60.751 145.774 -50.6547 463.556 -2.77026 126.147 -20.6692 -1228.31 ENERGY: 3201400 6410.7466 12297.5101 5029.6485 245.1058 -113804.7690 1324.2124 0.4440 0.0000 35317.2369 -53179.8646 309.4277 -88497.1016 -52989.3153 309.2038 -12140.1530 110.2186 455310.0497 9.7123 13.6834 SMD 3201500 -14.5782 -4.77511 -26.2405 0 0 -137.758 PRESSURE: 3201500 -11617.7 298.365 131.918 298.365 -10814.3 -198.148 125.56 -201.049 -13011.6 GPRESSURE: 3201500 776.341 259.628 59.492 139.104 1327.7 -78.1948 24.7715 -180.369 -849.612 PRESSAVG: 3201500 675.025 6.87022 138.454 6.87022 385.841 -46.7738 134.55 -51.9043 -1119.75 GPRESSAVG: 3201500 677.23 4.93335 129.27 8.20065 391.757 -37.2616 132.346 -52.9495 -1124.69 ENERGY: 3201500 6476.7340 12226.4825 4987.0970 231.0084 -113675.0902 1460.3530 0.9316 0.0000 35215.4913 -53076.9924 308.5362 -88292.4837 -52894.4672 309.0834 -11814.5380 418.1435 454472.3380 -19.6276 -18.5671 SMD 3201600 -14.4842 -4.57565 -25.9715 0 0 -231.554 PRESSURE: 3201600 -12150.6 -232.13 20.7089 -232.13 -12242.1 -78.2011 15.0305 -71.6454 -13792.4 GPRESSURE: 3201600 140.247 -45.041 109.906 -7.82634 -96.1948 -114.959 20.9094 -24.6059 -1647.33 PRESSAVG: 3201600 810.652 -103.294 43.1952 -103.294 417.867 -41.286 35.8421 -38.1205 -1235.2 GPRESSAVG: 3201600 806.708 -96.6744 36.4436 -106.552 412.247 -55.1268 44.8161 -33.5526 -1230.48 ENERGY: 3201600 6418.7058 12338.6243 4991.4964 251.7010 -113444.8061 1065.8215 1.8758 0.0000 35359.8783 -53016.7030 309.8013 -88376.5814 -52833.5203 310.0169 -12728.3727 -534.4254 456108.6048 -2.2257 -3.8427 SMD 3201700 -14.4329 -4.49658 -26.6409 0 -0 0.650603 PRESSURE: 3201700 -11138 -347.199 302.954 -347.199 -11398.2 -321.159 298.312 -320.02 -13219.2 GPRESSURE: 3201700 1075.9 -155.355 216.535 -285.085 589.595 -133.148 260.167 -60.5269 -1020.43 PRESSAVG: 3201700 776.253 26.6226 83.0271 26.6226 345.078 -59.6799 79.0369 -54.8945 -1087.11 GPRESSAVG: 3201700 776.907 28.7699 83.8315 30.2718 348.505 -51.5779 81.6104 -50.2576 -1085.89 ENERGY: 3201700 6381.5282 12239.9996 5045.2861 263.5368 -113561.8440 1357.0664 0.9072 0.0000 35204.1685 -53069.3513 308.4370 -88273.5198 -52888.0162 309.6964 -11918.4603 215.0193 455682.6398 11.4057 13.1751 SMD 3201800 -13.8332 -4.77851 -26.8235 0 -0 63.742 PRESSURE: 3201800 -11133.2 -28.7519 354.146 -28.7519 -11744.9 -224.492 353.123 -213.919 -13536.3 GPRESSURE: 3201800 1054.88 -48.6718 301.931 -140.253 598.176 -275.151 424.734 -134.367 -1317.68 PRESSAVG: 3201800 816.831 -41.7794 92.1282 -41.7794 396.757 -132.128 89.5669 -124.368 -1248.18 GPRESSAVG: 3201800 825.39 -44.4831 102.684 -37.3724 395.11 -138.709 82.6201 -130.211 -1251.6 ENERGY: 3201800 6411.0633 12249.3368 5013.7625 243.3411 -113674.6636 1294.9334 0.6043 0.0000 35342.6328 -53118.9895 309.6502 -88461.6223 -52934.8157 310.0853 -12138.1482 111.7937 455230.2742 -11.5291 -10.3661 SMD 3201900 -13.1631 -5.2141 -26.4681 0 0 -60.0697 PRESSURE: 3201900 -11347.6 -154.727 341.183 -154.727 -12487.4 -308.576 333.608 -299.916 -13676.4 GPRESSURE: 3201900 921.523 -109.748 156.168 -105.934 332.833 -364.689 248.778 -264.069 -1118.38 PRESSAVG: 3201900 842.424 -11.9249 163.148 -11.9249 424.213 -116.351 158.958 -106.034 -1259.05 GPRESSAVG: 3201900 834.51 -23.5693 159.791 -18.8288 432.155 -118.612 156.856 -106.731 -1253.74 ENERGY: 3201900 6443.2014 12229.5796 5009.4241 244.5202 -113679.0003 1285.1824 1.7593 0.0000 35328.2757 -53137.0576 309.5244 -88465.3334 -52948.4466 309.1906 -12503.8119 45.3244 455193.8784 2.5297 4.3096 SMD 3202000 -13.9815 -5.19267 -26.7597 0 -0 40.9014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3202000 -11523.1 -56.0807 302.659 -56.0807 -11865.4 -432.187 295.031 -429.667 -13197 GPRESSURE: 3202000 764.312 -76.5888 47.3273 -43.0996 682.649 -472.389 195.13 -461.825 -1035.74 PRESSAVG: 3202000 769.071 -48.6186 140.263 -48.6186 429.414 -127.849 131.577 -125.189 -1187.82 GPRESSAVG: 3202000 765.619 -26.2161 133.988 -39.8545 420.251 -121.436 135.345 -127.279 -1192.38 TIMING: 3202000 CPU: 44577.7, 0.0230013/step Wall: 44577.7, 0.0230013/step, 25.9212 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3202000 6461.5774 12353.9115 4955.9075 247.4701 -113471.0509 1200.1702 1.5991 0.0000 35111.4677 -53138.9474 307.6248 -88250.4150 -52960.3982 308.7531 -12195.1576 137.0739 455759.8021 3.5566 -2.1696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3202000 WRITING COORDINATES TO DCD FILE AT STEP 3202000 WRITING COORDINATES TO RESTART FILE AT STEP 3202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3202000 FINISHED WRITING RESTART VELOCITIES SMD 3202100 -14.2775 -4.81843 -26.8569 0 -0 74.3145 PRESSURE: 3202100 -11585.8 -344.501 65.7338 -344.501 -12192.9 -96.2099 60.7589 -85.5319 -13422.7 GPRESSURE: 3202100 609.516 -206.438 -210.875 -218.037 128.252 -77.0088 68.1209 -38.14 -1157.59 PRESSAVG: 3202100 759.156 -49.0427 175.663 -49.0427 414.152 -100.783 169.336 -94.834 -1154.19 GPRESSAVG: 3202100 758.121 -47.8444 170.288 -52.4879 413.628 -106.185 173.159 -89.0828 -1149.88 ENERGY: 3202100 6412.9187 12347.6414 4983.7626 251.6500 -113686.2512 1267.6455 2.1043 0.0000 35166.1520 -53254.3766 308.1040 -88420.5286 -53065.8161 308.8263 -12400.4930 -139.9393 455821.9774 6.3726 7.2912 SMD 3202200 -14.8422 -4.49268 -26.401 0 0 -84.4228 PRESSURE: 3202200 -11486.8 -193.437 385.45 -193.437 -11906 -103.578 386.757 -101.584 -13997.7 GPRESSURE: 3202200 514.057 -129.041 49.2594 -141.352 290.85 -69.1693 84.1794 -101.936 -1584.66 PRESSAVG: 3202200 705.736 -21.369 113.377 -21.369 475.85 -80.7325 110.315 -78.0826 -1099.52 GPRESSAVG: 3202200 714.275 -38.1656 124.242 -22.5955 473.563 -82.4064 106.037 -89.0267 -1097.68 ENERGY: 3202200 6410.3768 12285.8952 5035.4627 238.1574 -113474.9577 1139.1970 1.9261 0.0000 35084.6351 -53279.3075 307.3898 -88363.9425 -53098.3783 308.6343 -12463.4857 -259.9175 456642.7888 27.3566 30.0536 SMD 3202300 -14.9886 -3.94567 -26.2571 0 0 -134.763 PRESSURE: 3202300 -11643.7 -446.505 33.7453 -446.505 -12266.3 -222.661 36.0992 -218.189 -14185.9 GPRESSURE: 3202300 413.618 -193.529 -48.8919 -265.309 111.185 -300.617 -195.96 -279.368 -1970.19 PRESSAVG: 3202300 833.715 -61.737 105.345 -61.737 458.568 -84.7382 107.174 -81.2491 -1286.96 GPRESSAVG: 3202300 826.972 -52.9043 111.363 -53.3675 460.862 -75.1088 106.98 -74.9463 -1288.62 ENERGY: 3202300 6407.2748 12353.7882 4999.5848 261.5962 -113503.4846 961.6641 1.9388 0.0000 35276.0161 -53241.6216 309.0665 -88517.6377 -53052.0945 309.5550 -12698.6561 -481.7951 455961.2190 1.7734 -0.2636 SMD 3202400 -14.2891 -4.02342 -26.1111 0 0 -185.804 PRESSURE: 3202400 -11074.5 -135.369 -53.9271 -135.369 -12196.5 -338.915 -54.4734 -326.204 -13983.7 GPRESSURE: 3202400 974.299 44.3387 -84.5765 17.0374 323.23 -209.931 -50.2551 -41.463 -1794.89 PRESSAVG: 3202400 791.714 -26.4126 -19.4547 -26.4126 393.43 -147.013 -16.6844 -142.773 -1187.97 GPRESSAVG: 3202400 796.336 -33.1137 -17.8194 -36.1144 390.642 -149.975 -15.1536 -138.023 -1193.86 ENERGY: 3202400 6419.6424 12347.9395 5026.8617 247.2934 -113511.7048 1053.0311 1.6226 0.0000 35163.4105 -53251.9036 308.0799 -88415.3141 -53068.9737 309.1229 -12418.2268 -165.7875 455771.7350 -0.9425 -2.2926 SMD 3202500 -14.1675 -4.77225 -26.0137 0 0 -219.995 PRESSURE: 3202500 -11445.3 -38.5781 -44.5534 -38.5781 -11629.8 -62.5163 -42.6215 -51.1001 -13181.9 GPRESSURE: 3202500 804.259 77.1447 193.225 42.8873 532.81 50.5368 -5.39789 -1.96093 -991.057 PRESSAVG: 3202500 775.075 -5.4843 38.8478 -5.4843 457.713 -34.3573 39.2989 -20.3274 -1311.27 GPRESSAVG: 3202500 777.752 -1.85124 26.7406 1.16242 456.756 -35.123 35.1232 -26.0388 -1308.08 ENERGY: 3202500 6345.0846 12273.0697 5009.0385 247.2021 -113647.5099 1153.7317 0.8551 0.0000 35407.0765 -53211.4518 310.2148 -88618.5283 -53025.6185 308.8482 -12085.6631 115.3371 455734.6315 -26.1592 -24.5249 SMD 3202600 -14.3516 -5.44471 -26.426 0 0 -77.1172 PRESSURE: 3202600 -11557.1 -127.507 5.69417 -127.507 -12248.3 -78.7784 6.9947 -62.087 -13305.7 GPRESSURE: 3202600 627.549 -29.0263 113.382 -162.736 97.0953 -36.1508 -73.2822 14.4906 -1026.82 PRESSAVG: 3202600 706.746 56.7048 25.1967 56.7048 476.179 -53.2612 28.0328 -39.0788 -1162.58 GPRESSAVG: 3202600 706.495 50.7753 29.0877 53.7157 479.717 -50.6352 26.1565 -41.8083 -1161.28 ENERGY: 3202600 6358.5634 12329.2478 5020.5556 246.9794 -113649.5633 1227.2548 0.7596 0.0000 35215.9979 -53250.2049 308.5407 -88466.2027 -53056.0610 309.0414 -12370.3855 -100.7246 455172.2256 6.7827 8.3101 SMD 3202700 -14.6933 -5.47739 -26.1147 0 0 -185.624 PRESSURE: 3202700 -11064.2 69.1937 431.058 69.1937 -11940.3 184.012 432.53 191.954 -13270.2 GPRESSURE: 3202700 1072.39 41.1563 424.824 115.48 383.553 206.477 157.377 34.7656 -1073.21 PRESSAVG: 3202700 805.714 -79.3243 31.4708 -79.3243 338.851 32.8663 32.8218 43.5604 -1139.55 GPRESSAVG: 3202700 801.428 -71.4725 30.6704 -82.9025 334.744 19.4878 26.8445 48.8767 -1141.09 ENERGY: 3202700 6346.1385 12276.5066 5009.5325 257.1887 -113608.6909 1294.2660 0.6717 0.0000 35097.4804 -53326.9066 307.5023 -88424.3870 -53138.0711 308.5541 -12091.5375 127.5754 454882.6409 1.6716 -1.6385 SMD 3202800 -14.9929 -5.38718 -26.423 0 0 -78.8482 PRESSURE: 3202800 -11336.5 5.93186 -340.01 5.93186 -11888 174.051 -342.371 173.316 -12898.5 GPRESSURE: 3202800 669.373 -95.569 -243.021 -64.8025 145.412 66.7468 -271.878 115.805 -874.226 PRESSAVG: 3202800 799.33 31.2556 -14.9596 31.2556 376.637 -67.3237 -19.1321 -63.7922 -1131.05 GPRESSAVG: 3202800 801.221 23.0094 -12.2321 33.0244 387.344 -64.9373 -7.98213 -79.6505 -1134.86 ENERGY: 3202800 6340.5853 12309.8089 5045.0180 237.7271 -113610.0644 1105.7960 0.2267 0.0000 35216.6509 -53354.2514 308.5464 -88570.9023 -53169.8836 308.6597 -12040.9895 -19.8136 456103.7430 14.9714 17.9006 SMD 3202900 -14.895 -5.20465 -26.2761 0 0 -130.233 PRESSURE: 3202900 -11385.4 194.408 497.177 194.408 -12075.8 -330.466 500.362 -333.66 -13298.4 GPRESSURE: 3202900 879.61 286.137 154.745 134.948 341.778 -215.158 224.972 -300.109 -1057.71 PRESSAVG: 3202900 749.849 2.12252 155.391 2.12252 383.194 -40.8343 157.01 -40.7183 -1177.87 GPRESSAVG: 3202900 747.502 5.13451 154.113 -6.86964 387.735 -44.5088 148.741 -16.1515 -1174.24 ENERGY: 3202900 6388.3072 12348.5558 4993.1024 241.5037 -113610.3072 1261.3866 0.9782 0.0000 34976.9419 -53399.5314 306.4462 -88376.4733 -53216.1507 309.2014 -12253.1730 54.5581 454832.6629 -14.9409 -12.9999 SMD 3203000 -14.4673 -4.69861 -26.563 0 0 -30.9085 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3203000 -11666.8 405.778 19.684 405.778 -12101.2 270.41 18.9448 275.297 -13021.9 GPRESSURE: 3203000 694.368 248.558 -72.4303 158.591 283.393 309.364 184.658 317.244 -1043.38 PRESSAVG: 3203000 694.679 55.5446 45.3707 55.5446 394.496 -16.4489 45.8423 -16.0814 -1049.81 GPRESSAVG: 3203000 697.651 44.8612 46.9226 71.4801 388.792 -9.61347 48.6828 -27.6765 -1048.78 TIMING: 3203000 CPU: 44600.7, 0.0229978/step Wall: 44600.7, 0.0229978/step, 25.9109 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3203000 6307.1724 12273.5982 5004.4331 253.3010 -113399.2787 1014.0713 0.3930 0.0000 35160.0890 -53386.2207 308.0508 -88546.3097 -53199.3019 308.7607 -12263.2917 -21.8733 455536.0687 13.1225 12.5535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3203000 WRITING COORDINATES TO DCD FILE AT STEP 3203000 WRITING COORDINATES TO RESTART FILE AT STEP 3203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3203000 FINISHED WRITING RESTART VELOCITIES SMD 3203100 -14.5249 -4.02394 -26.2676 0 0 -133.893 PRESSURE: 3203100 -11726.8 -416.556 83.4527 -416.556 -11909 -384.94 84.6942 -378.059 -13805 GPRESSURE: 3203100 495.254 -392.922 185.68 -325.513 441.267 -211.249 232.228 -226.665 -1646.54 PRESSAVG: 3203100 678.639 77.6286 -5.53898 77.6286 419.56 15.5844 -4.40937 21.7704 -1101.87 GPRESSAVG: 3203100 674.694 87.2474 -9.3232 73.823 414.111 11.3332 4.88713 23.5963 -1104.91 ENERGY: 3203100 6293.5044 12177.4662 5061.0162 273.2037 -113370.6178 1103.0842 0.5871 0.0000 35087.9489 -53373.8070 307.4188 -88461.7559 -53185.7104 308.4090 -12480.2604 -236.6722 455058.6526 -1.2222 -5.3686 SMD 3203200 -14.5709 -3.67605 -26.049 0 0 -210.158 PRESSURE: 3203200 -11738.7 256.693 -55.9181 256.693 -11856.4 -196.448 -44.2244 -187.747 -13249.1 GPRESSURE: 3203200 595.619 116.191 -236.696 117.464 384.707 -262.995 -63.5987 -199.737 -960.054 PRESSAVG: 3203200 645.882 108.586 83.6807 108.586 569.017 -78.7504 90.8746 -71.28 -1138.3 GPRESSAVG: 3203200 654.466 112.154 82.4421 100.376 567.222 -83.0692 90.4321 -71.1264 -1136.47 ENERGY: 3203200 6416.2494 12338.9005 5025.7749 253.2018 -113552.9462 1233.3387 0.6895 0.0000 35015.4986 -53269.2929 306.7840 -88284.7914 -53087.5710 308.7528 -12281.4048 6.7574 454648.5250 25.5320 28.4075 LDB: ============= START OF LOAD BALANCING ============== 44613 LDB: ============== END OF LOAD BALANCING =============== 44613 SMD 3203300 -15.0105 -3.86779 -26.0797 0 0 -199.854 PRESSURE: 3203300 -11852.2 -156.953 -75.4614 -156.953 -11859.8 -173.756 -67.8142 -170.844 -13477.3 GPRESSURE: 3203300 394.817 -183.715 -92.8817 58.6489 498.377 -144.325 12.3238 -81.3214 -1208.38 PRESSAVG: 3203300 687.429 101.897 101.001 101.897 526.737 -129.915 111.521 -124.193 -1132.17 GPRESSAVG: 3203300 679.893 101.408 98.0288 110.929 530.891 -120.894 107.585 -123.755 -1131.92 ENERGY: 3203300 6310.0858 12328.7182 5086.9703 253.9395 -113822.8837 1259.8509 0.4747 0.0000 35317.8328 -53265.0114 309.4329 -88582.8442 -53076.0502 308.8306 -12396.4436 -105.0616 455325.9124 27.3315 26.2884 LDB: ============= START OF LOAD BALANCING ============== 44615.3 LDB: TIME 44615.3 LOAD: AVG 1.51153 MAX 1.53372 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22851 LDB: TIME 44615.3 LOAD: AVG 1.51153 MAX 1.53372 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22851 LDB: ============== END OF LOAD BALANCING =============== 44615.3 SMD 3203400 -15.1836 -4.09961 -26.2262 0 0 -149.294 PRESSURE: 3203400 -11224.6 145.934 333.439 145.934 -11818.2 -581.732 342.155 -581.161 -12764.1 GPRESSURE: 3203400 995.317 6.36744 216.265 30.6177 220.249 -426.554 56.6345 -308.563 -465.198 PRESSAVG: 3203400 774.221 38.0482 74.09 38.0482 397.314 -81.8307 81.9553 -81.0885 -1172.24 GPRESSAVG: 3203400 776.078 35.5229 75.2243 30.402 394.799 -72.5825 77.5735 -84.5737 -1170.42 ENERGY: 3203400 6324.2571 12352.4330 5011.1968 231.2503 -113599.2937 1244.3254 0.3817 0.0000 35164.7332 -53270.7162 308.0915 -88435.4495 -53086.5628 309.3807 -11935.6573 250.1227 455771.3187 -0.2348 0.1518 SMD 3203500 -15.0341 -4.20252 -26.6878 0 -0 10.6857 PRESSURE: 3203500 -11897.5 83.5344 369.617 83.5344 -11537 -297.12 374.467 -292.147 -13009.9 GPRESSURE: 3203500 168.051 88.0813 281.938 57.9947 572.04 44.2261 201.432 -190.152 -1058.21 PRESSAVG: 3203500 713.293 57.0751 117.804 57.0751 407.153 -169.036 123.79 -167.139 -1094.08 GPRESSAVG: 3203500 723.051 57.2954 127.562 58.822 407.384 -176.357 118.088 -157.897 -1095.43 ENERGY: 3203500 6413.2251 12403.3260 4998.3540 237.4781 -113813.7907 1303.4876 0.3372 0.0000 35279.0620 -53178.5207 309.0932 -88457.5826 -52986.3724 309.4288 -12148.1197 -106.0380 455857.2723 8.7897 11.6694 SMD 3203600 -14.8182 -4.36352 -26.7999 0 -0 49.2871 PRESSURE: 3203600 -12070.6 154.344 202.384 154.344 -11681.9 546.112 208.898 551.134 -13894 GPRESSURE: 3203600 291.173 54.3016 117.553 3.4701 540.159 622.33 233.534 355.14 -1689.39 PRESSAVG: 3203600 804.345 82.986 155.418 82.986 465.856 -69.3477 158.989 -66.2001 -1214.75 GPRESSAVG: 3203600 791.471 86.0281 147.687 79.6745 470.66 -66.2319 169.347 -73.5462 -1208.34 ENERGY: 3203600 6374.4943 12315.6505 5011.8590 250.6706 -113462.3549 1080.0510 1.8781 0.0000 35273.4917 -53154.2598 309.0444 -88427.7515 -52971.4662 309.1656 -12548.8347 -286.0192 456619.4494 18.4849 17.9287 SMD 3203700 -14.6114 -4.70024 -26.2436 0 0 -144.3 PRESSURE: 3203700 -11932.6 222.014 -304.846 222.014 -11745.5 17.17 -300.519 16.0286 -13595 GPRESSURE: 3203700 627.469 -44.7648 -270.392 309.314 610.011 243.827 -204.852 123.875 -1150.97 PRESSAVG: 3203700 693.581 30.3703 76.6693 30.3703 515.125 -16.9892 84.121 -17.1936 -1192.63 GPRESSAVG: 3203700 695.791 27.0285 85.8564 39.7225 511.048 -15.8489 85.2679 -12.9783 -1194.32 ENERGY: 3203700 6345.9031 12272.4191 5025.0053 278.5819 -113529.2928 1312.1738 1.7538 0.0000 35037.8474 -53255.6085 306.9798 -88293.4560 -53068.1519 308.8464 -12424.3997 28.8364 456156.3470 5.3584 4.1721 SMD 3203800 -14.3029 -4.9606 -25.9949 0 0 -231.045 PRESSURE: 3203800 -11172.6 -109.549 -340.092 -109.549 -11737.5 107.042 -343.211 108.557 -13331 GPRESSURE: 3203800 1102.62 -96.6233 -130.137 -23.373 327.331 241.044 -180.911 194.638 -963.175 PRESSAVG: 3203800 842.027 -12.6988 71.4964 -12.6988 364.965 -87.7559 72.5403 -89.0779 -1121.72 GPRESSAVG: 3203800 840.931 -9.94485 62.0949 -12.008 357.401 -86.948 73.3072 -84.2122 -1127.63 ENERGY: 3203800 6369.9184 12342.4644 5043.6782 254.8379 -113523.9208 1225.2598 2.2225 0.0000 35006.7831 -53278.7567 306.7077 -88285.5398 -53091.8396 308.3131 -12080.3545 155.5918 455101.9925 28.4238 23.5660 SMD 3203900 -14.3579 -4.4869 -26.5098 0 0 -52.5349 PRESSURE: 3203900 -11356 -262.824 75.4078 -262.824 -11501.1 175.514 73.9211 180.265 -12583.8 GPRESSURE: 3203900 671.85 -163.198 35.5141 -212.907 354.991 274.754 11.0471 141.558 -477.278 PRESSAVG: 3203900 741.229 -81.8019 118.457 -81.8019 320.086 56.3027 115.922 58.5412 -1162.94 GPRESSAVG: 3203900 731.904 -82.6522 117.31 -79.5086 330.66 52.3265 118.632 53.6869 -1167.73 ENERGY: 3203900 6335.4692 12135.6018 5024.5872 230.1721 -113311.8942 1144.2223 1.6267 0.0000 35125.8464 -53314.3686 307.7508 -88440.2151 -53129.8623 307.8341 -11813.6339 183.1877 454955.6583 -33.8742 -35.0541 SMD 3204000 -14.4098 -4.43074 -26.6005 0 0 -21.3697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3204000 WRITING COORDINATES TO RESTART FILE AT STEP 3204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3204000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3204000 -11472.5 -408.538 185.92 -408.538 -11590.3 -205.823 199.379 -197.123 -13381.8 GPRESSURE: 3204000 831.184 -225.728 181.417 -344.744 485.92 -47.2728 264.941 40.2622 -1343.41 PRESSAVG: 3204000 760.153 -149.676 -5.82389 -149.676 328.809 113.396 1.61418 120.598 -1099.26 GPRESSAVG: 3204000 777.689 -154.376 3.68022 -150.687 327.661 123.406 -6.03762 113.269 -1084.5 TIMING: 3204000 CPU: 44623.8, 0.0230347/step Wall: 44623.8, 0.0230347/step, 25.946 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3204000 6346.9661 12275.5162 5012.1981 257.8186 -113616.6818 1180.1407 2.2465 0.0000 35131.4648 -53410.3309 307.8000 -88541.7957 -53225.4518 308.0601 -12148.2162 -8.7691 454735.4866 -3.4328 6.9487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3204000 SMD 3204100 -14.3171 -4.94435 -26.3449 0 0 -110.523 PRESSURE: 3204100 -11537 18.0123 173.411 18.0123 -11830.8 -179.055 181.078 -175.64 -13357.4 GPRESSURE: 3204100 565.378 58.3505 43.3568 0.245565 436.561 19.1524 157.081 -223.444 -1217.17 PRESSAVG: 3204100 798.924 -84.6763 215.106 -84.6763 271.302 46.668 227.914 49.6654 -1021 GPRESSAVG: 3204100 797.287 -80.118 219.479 -98.3635 269.126 36.3142 224.057 59.8914 -1023.69 ENERGY: 3204100 6399.0842 12295.9766 4990.7694 232.7797 -113677.8922 1197.8062 1.2972 0.0000 35181.0696 -53379.1092 308.2347 -88560.1788 -53190.0928 308.0634 -12241.7358 -71.7428 454848.0790 16.4093 14.2420 SMD 3204200 -14.3492 -5.48827 -26.1188 0 0 -189.386 PRESSURE: 3204200 -11146.8 72.5453 648.992 72.5453 -11973.2 152.311 654.138 155.965 -13107.6 GPRESSURE: 3204200 751.919 129.355 306.706 142.641 509.293 211.858 358.231 245.887 -966.588 PRESSAVG: 3204200 877.372 -99.7182 144.359 -99.7182 366.556 116.692 150.609 123.093 -1195.72 GPRESSAVG: 3204200 873.456 -109.719 135.315 -91.357 377.083 121.812 153.687 117.447 -1198.31 ENERGY: 3204200 6330.3023 12286.4572 4940.4664 239.4517 -113437.2938 1166.9082 0.7608 0.0000 35099.4021 -53373.5451 307.5191 -88472.9472 -53178.6164 307.6037 -12075.8637 98.2083 455325.4086 16.0687 17.4106 SMD 3204300 -14.3622 -5.75146 -25.9903 0 0 -234.392 PRESSURE: 3204300 -11501.2 337.144 491.774 337.144 -12168.4 429.639 492.945 438.948 -12446.3 GPRESSURE: 3204300 698.912 155.775 309.991 85.6346 148.041 400.627 302.238 281.624 -340.588 PRESSAVG: 3204300 834.752 -70.2626 249.772 -70.2626 267.174 14.6982 249.242 22.8766 -1041.44 GPRESSAVG: 3204300 846.986 -61.9556 244.104 -68.7471 256.753 17.8839 248.132 24.0355 -1041.84 ENERGY: 3204300 6329.6962 12326.9718 4971.0689 246.5222 -113389.8423 1049.1218 0.8599 0.0000 35137.2972 -53328.3043 307.8511 -88465.6015 -53140.8770 307.7985 -12038.6148 168.7879 455349.8817 20.1621 20.6325 SMD 3204400 -14.1444 -5.73113 -25.9042 0 0 -264.661 PRESSURE: 3204400 -11856.2 127.165 180.686 127.165 -11843.3 189.487 182.93 199.948 -13496.6 GPRESSURE: 3204400 675.564 -74.1808 95.3216 12.4559 545.892 232.192 -48.2795 13.4677 -959.896 PRESSAVG: 3204400 862.814 -45.1102 91.8396 -45.1102 283.094 21.9706 93.403 29.0335 -1118.78 GPRESSAVG: 3204400 861.488 -45.6927 101.492 -46.6949 286.563 9.76683 100.317 23.1383 -1122.18 ENERGY: 3204400 6315.8016 12238.3603 4966.5156 242.4242 -113242.9391 1022.6908 0.7069 0.0000 35065.8375 -53390.6021 307.2251 -88456.4395 -53210.2391 307.7450 -12398.6757 87.1865 455075.0924 9.0433 8.6243 SMD 3204500 -14.1402 -5.44867 -26.1325 0 0 -185.67 PRESSURE: 3204500 -12503.1 -243.461 408.624 -243.461 -12612.6 -219.792 417.133 -200.85 -14328.5 GPRESSURE: 3204500 72.8443 -105.016 76.4105 -199.05 -148.46 31.1941 15.3577 26.4148 -1847.74 PRESSAVG: 3204500 720.924 -68.2481 210.645 -68.2481 387.976 31.7752 214.699 47.4138 -1088.6 GPRESSAVG: 3204500 719.224 -72.8347 197.74 -60.9803 385.226 40.099 201.451 46.5219 -1091.51 ENERGY: 3204500 6463.4080 12359.3850 4972.4270 249.8267 -113544.7689 1152.9672 1.9847 0.0000 34967.0434 -53377.7269 306.3595 -88344.7703 -53202.4197 308.7393 -13148.0604 -641.1175 456006.6793 6.7661 4.3144 SMD 3204600 -14.1205 -5.57696 -26.6968 0 -0 10.0059 PRESSURE: 3204600 -11804.9 -101.446 199.116 -101.446 -12209.9 121.275 199.104 135.283 -13166.4 GPRESSURE: 3204600 841.113 -91.658 177.347 -16.5275 270.606 179.283 122.098 217.443 -1110.53 PRESSAVG: 3204600 826.986 -74.6422 187.71 -74.6422 348.926 71.1476 190.234 88.7325 -1125.87 GPRESSAVG: 3204600 825.238 -66.4529 196.9 -81.8827 352.659 70.2342 203.112 98.43 -1129.68 ENERGY: 3204600 6303.1872 12113.4855 5035.4015 240.6219 -113441.8222 1142.5360 1.1575 0.0000 35088.5239 -53516.9086 307.4238 -88605.4325 -53334.0643 307.5193 -12393.7592 0.3962 455915.8728 16.6803 16.0731 SMD 3204700 -14.1927 -5.78884 -26.1616 0 0 -176.28 PRESSURE: 3204700 -11672.5 -68.0226 -66.051 -68.0226 -11821.9 -113.685 -60.4118 -106.494 -12931.2 GPRESSURE: 3204700 982.227 -166.405 -37.0856 88.9487 656.604 57.7604 91.26 -71.1896 -1001.43 PRESSAVG: 3204700 742.747 -21.1656 72.4807 -21.1656 361.445 84.143 76.1515 95.3438 -1162.98 GPRESSAVG: 3204700 735.002 -30.3228 73.9526 -15.9732 358.54 80.876 66.1181 96.5796 -1154.46 ENERGY: 3204700 6415.8302 12337.9969 4967.9481 238.7944 -113889.9158 1452.3653 1.5436 0.0000 35011.2192 -53464.2181 306.7465 -88475.4374 -53288.3038 307.1429 -12141.8591 212.4677 454840.6092 -19.5956 -20.3050 SMD 3204800 -14.3935 -5.61972 -26.2577 0 0 -143.218 PRESSURE: 3204800 -11927 -144.878 -61.951 -144.878 -12021 38.6138 -52.936 54.5438 -13524.1 GPRESSURE: 3204800 565.655 -96.0289 92.0842 -229.591 368.358 -81.8273 136.797 145.637 -1389.27 PRESSAVG: 3204800 745.035 -41.5421 59.5093 -41.5421 335.715 111.742 65.1869 124.428 -1096.86 GPRESSAVG: 3204800 744.569 -41.2927 63.7055 -40.7923 336.595 111.398 69.8669 120.473 -1096.37 ENERGY: 3204800 6361.9414 12145.1764 4973.2493 252.5258 -113467.7821 1097.8250 1.3725 0.0000 35201.3440 -53434.3477 308.4123 -88635.6917 -53254.4376 307.7892 -12490.6905 -151.7523 454507.0237 -5.3697 -5.0680 SMD 3204900 -14.4272 -5.52481 -26.6278 0 0 -15.0216 PRESSURE: 3204900 -11360.1 -246.227 140.222 -246.227 -12466.2 -370.044 150.677 -368.346 -12844.6 GPRESSURE: 3204900 756.363 5.8134 227.709 69.246 113.974 -272.892 237.067 -140.682 -1085.45 PRESSAVG: 3204900 791.537 -61.7478 19.3213 -61.7478 262.701 -33.7602 30.7763 -25.7721 -1047.27 GPRESSAVG: 3204900 801.529 -49.7385 19.9503 -69.5495 260.363 -39.4378 30.9067 -26.5444 -1046 ENERGY: 3204900 6373.2114 12080.9546 4944.0778 248.4345 -113504.6936 1172.4046 0.7128 0.0000 35267.3426 -53417.5552 308.9905 -88684.8978 -53230.5515 308.0498 -12223.6247 -71.7054 454961.6506 2.3214 5.2981 SMD 3205000 -14.3391 -5.25794 -26.4478 0 0 -77.8724 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3205000 -11143.2 -442.688 67.997 -442.688 -11466.9 -23.5038 76.8504 -29.7583 -12843.1 GPRESSURE: 3205000 914.977 -114.056 167.741 -166.942 681.275 -65.9043 212.108 -45.3921 -664.318 PRESSAVG: 3205000 666.458 -131.182 163.282 -131.182 357.963 28.4543 172.381 25.1336 -1029.11 GPRESSAVG: 3205000 662.989 -135.526 159.082 -130.419 360.221 39.4139 172.416 17.6904 -1032.52 TIMING: 3205000 CPU: 44646.7, 0.0229663/step Wall: 44646.7, 0.0229663/step, 25.8626 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3205000 6325.3976 12309.8816 4965.8602 233.8026 -113583.0276 1175.4786 1.3074 0.0000 35097.5369 -53473.7627 307.5028 -88571.2996 -53291.4439 307.7296 -11817.7603 310.6449 453911.7720 -1.5624 -3.1025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3205000 WRITING COORDINATES TO DCD FILE AT STEP 3205000 WRITING COORDINATES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART VELOCITIES SMD 3205100 -13.9796 -4.64445 -26.606 0 0 -23.2878 PRESSURE: 3205100 -11412.1 5.53408 63.4804 5.53408 -11685.7 -85.6858 73.6469 -90.7097 -12710.2 GPRESSURE: 3205100 912.377 125.546 81.184 -144.489 456.146 -80.2691 -18.9794 -184.7 -534.192 PRESSAVG: 3205100 774.903 -15.6584 96.0475 -15.6584 300.528 -23.0835 106.183 -27.6286 -1109.51 GPRESSAVG: 3205100 772.184 -23.9163 99.0406 -24.1191 301.127 -33.1004 104.361 -18.4753 -1100 ENERGY: 3205100 6314.4301 12139.1368 5006.4309 231.1220 -113825.7150 1347.0177 1.2540 0.0000 35359.1775 -53427.1461 309.7951 -88786.3236 -53239.5410 308.7748 -11936.0057 278.1102 453970.1097 -11.3590 -8.8976 SMD 3205200 -13.8529 -4.39306 -26.7803 0 -0 36.9228 PRESSURE: 3205200 -11636.2 -104.122 -12.153 -104.122 -12251.1 208.456 -7.41113 222.197 -13223.2 GPRESSURE: 3205200 796.205 -48.6886 14.4899 9.74959 155.598 20.7233 -17.2322 -50.9968 -1148.76 PRESSAVG: 3205200 647.497 -38.1256 14.0644 -38.1256 398.434 69.2092 22.8142 74.9532 -1051.19 GPRESSAVG: 3205200 645.352 -36.4323 8.0963 -31.5177 396.053 69.8015 31.0876 71.8557 -1047.94 ENERGY: 3205200 6393.0230 12256.9688 4929.5809 238.9291 -113572.4037 1143.0231 1.0296 0.0000 35269.6863 -53340.1629 309.0111 -88609.8492 -53149.4534 308.5449 -12370.1474 -65.6524 455799.0492 -1.7526 -2.1794 SMD 3205300 -13.8117 -4.57148 -26.6426 0 0 -11.2623 PRESSURE: 3205300 -11782.6 6.32612 -19.9761 6.32612 -12001.8 71.6227 -10.7477 72.4956 -12907.6 GPRESSURE: 3205300 1008.5 -12.928 -21.1893 56.043 538.091 31.247 1.74396 -9.44397 -832.87 PRESSAVG: 3205300 641.947 -25.2725 -1.35674 -25.2725 256.925 -9.22204 4.78283 0.0102398 -942.816 GPRESSAVG: 3205300 647.469 -22.5478 3.93065 -25.2018 262.397 -5.37486 0.673254 -2.83709 -960.207 ENERGY: 3205300 6359.4158 12178.7513 4973.6821 253.7362 -113644.5457 1226.4602 1.1047 0.0000 35300.8503 -53350.5451 309.2841 -88651.3954 -53167.0284 308.4968 -12230.6717 237.9051 454606.0401 -14.6481 -16.7802 SMD 3205400 -13.5763 -4.33541 -26.3163 0 0 -124.945 PRESSURE: 3205400 -11322.2 -185.877 46.7768 -185.877 -11642 40.6202 59.5994 41.9194 -13034.9 GPRESSURE: 3205400 1054.45 3.73337 117.792 -50.4551 482.917 -4.5931 -5.70594 94.5235 -888.877 PRESSAVG: 3205400 615.273 -38.0723 94.2367 -38.0723 321.596 11.3747 103.657 14.5937 -951.41 GPRESSAVG: 3205400 610.16 -37.0819 84.6916 -32.5608 321.141 10.2945 105.283 24.1662 -944.595 ENERGY: 3205400 6400.0966 12162.8325 5028.1268 249.6152 -113267.1603 1088.5963 1.0872 0.0000 34977.4451 -53359.3606 306.4506 -88336.8057 -53175.7362 308.1168 -11999.6893 216.1648 455015.4120 -4.8473 -4.4315 SMD 3205500 -14.0602 -4.13712 -26.5092 0 0 -58.2916 PRESSURE: 3205500 -11827.8 -241.064 272.738 -241.064 -11965.9 -116.829 281.176 -118.766 -13189.8 GPRESSURE: 3205500 429.202 6.98738 99.0259 28.8532 262.745 -76.394 368.813 13.6984 -1254.33 PRESSAVG: 3205500 712.411 -1.53787 47.0052 -1.53787 316.432 -34.5493 59.4092 -37.2515 -1063.41 GPRESSAVG: 3205500 716.903 -1.24852 50.6748 11.9139 314.347 -27.2887 53.9081 -45.651 -1072.29 ENERGY: 3205500 6321.4093 12265.8200 4960.4028 253.3897 -113498.0730 1143.1735 0.9867 0.0000 35224.8445 -53328.0465 308.6182 -88552.8910 -53138.9096 308.2214 -12327.8365 -187.4608 455792.4005 -11.5221 -13.6805 SMD 3205600 -14.5053 -4.44856 -26.7951 0 -0 40.6896 PRESSURE: 3205600 -12071.3 -116.994 505.425 -116.994 -11986.4 -83.6774 511.518 -84.1725 -13780.6 GPRESSURE: 3205600 314.378 171.842 461.948 56.8043 220.002 -127.536 408.23 103.008 -1406.76 PRESSAVG: 3205600 675.116 -98.3216 114.788 -98.3216 468.162 47.1093 123.103 45.6062 -1160.68 GPRESSAVG: 3205600 679.12 -95.1706 121.811 -107.087 462.199 42.2143 123.177 42.0268 -1158.27 ENERGY: 3205600 6290.7444 12360.1170 4967.3293 246.1328 -113363.1368 1056.0729 1.0442 0.0000 35129.8434 -53311.8528 307.7858 -88441.6962 -53122.1204 308.5146 -12612.7933 -290.7943 456225.1049 -5.8003 -5.6492 SMD 3205700 -14.0265 -4.89206 -26.2894 0 0 -135.341 PRESSURE: 3205700 -11455.8 -733.343 7.28493 -733.343 -11483.9 54.4243 13.82 45.7787 -13437.4 GPRESSURE: 3205700 719.603 -332.478 -38.8591 -255.602 520.221 44.4198 16.7346 130.671 -1070.63 PRESSAVG: 3205700 745.763 -181.742 110.218 -181.742 364.845 14.3793 117.573 5.73984 -1096.23 GPRESSAVG: 3205700 736.716 -184.46 107.077 -183.651 375.662 11.8507 119.878 11.4878 -1092.73 ENERGY: 3205700 6387.9368 12270.5050 4980.6573 236.5586 -113593.3014 1228.0865 0.8132 0.0000 35179.9747 -53308.7693 308.2251 -88488.7440 -53123.2801 308.8376 -12125.7365 56.3965 456039.9222 4.7911 6.5487 SMD 3205800 -14.1228 -5.17827 -26.0317 0 0 -225.23 PRESSURE: 3205800 -10879 -560.993 254.173 -560.993 -11494.4 163.846 264.009 162.66 -12846.8 GPRESSURE: 3205800 1051.99 -200.676 30.7337 -363.663 490.451 21.8124 3.74878 86.281 -707.538 PRESSAVG: 3205800 762.327 -130.821 109.803 -130.821 415.91 61.5927 115.966 55.2633 -1194.56 GPRESSAVG: 3205800 763.481 -127.814 109.726 -136.096 410.383 64.3639 118.323 51.0683 -1198.16 ENERGY: 3205800 6375.5864 12264.7645 4982.1744 255.8642 -113744.7412 1504.4802 0.6735 0.0000 35005.0794 -53356.1186 306.6927 -88361.1980 -53179.2868 308.0710 -11740.0581 278.2996 455343.0719 -5.4425 -8.0999 SMD 3205900 -14.5264 -5.26697 -25.8139 0 0 -301.228 PRESSURE: 3205900 -11643.7 -125.463 549.061 -125.463 -11876.5 408.044 559.582 405.218 -13538.1 GPRESSURE: 3205900 593.68 -17.305 267.82 -74.2805 567.096 299.206 392.428 469.842 -1379.16 PRESSAVG: 3205900 763.732 -219.567 143.503 -219.567 361.839 190.79 156.699 188.861 -1090.78 GPRESSAVG: 3205900 768.453 -226.521 132.583 -219.371 363.242 192.97 157.016 184.991 -1090.73 ENERGY: 3205900 6503.4255 12339.9251 4937.7906 221.4639 -113721.7187 1215.7742 0.9862 0.0000 35151.8226 -53350.5306 307.9784 -88502.3532 -53170.9889 308.3185 -12352.7943 -72.7946 455051.2365 11.5960 13.6533 SMD 3206000 -14.7031 -5.56181 -26.6843 0 -0 0.810818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3206000 -11297.6 -459.182 -70.407 -459.182 -11563.9 397.538 -68.976 387.788 -12597.3 GPRESSURE: 3206000 1057.15 -195.518 -81.6477 -233.72 982.04 224.367 -149.69 238.365 -628.501 PRESSAVG: 3206000 670.788 -203.829 81.5838 -203.829 417.721 188.458 85.455 181.141 -1164.15 GPRESSAVG: 3206000 674.315 -203.867 96.3165 -206.256 417.186 183.688 83.0738 188.971 -1165.21 TIMING: 3206000 CPU: 44669.7, 0.0229379/step Wall: 44669.7, 0.0229379/step, 25.8242 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3206000 6300.4927 12207.0738 4958.1087 270.1896 -113461.8037 1259.4683 0.5505 0.0000 35115.5014 -53350.4188 307.6602 -88465.9202 -53166.6049 307.9951 -11819.5912 470.2290 454896.9289 -25.2148 -24.5709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3206000 WRITING COORDINATES TO DCD FILE AT STEP 3206000 WRITING COORDINATES TO RESTART FILE AT STEP 3206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3206000 FINISHED WRITING RESTART VELOCITIES SMD 3206100 -14.5158 -5.41077 -26.3421 0 0 -118.424 PRESSURE: 3206100 -11934.1 -93.7977 -130.598 -93.7977 -12171.1 246.747 -129.92 244.723 -13444.1 GPRESSURE: 3206100 377.919 -136.747 -37.6434 -232.393 -20.6893 214.395 -150.429 -6.47487 -1288.65 PRESSAVG: 3206100 771.702 -237.746 -21.0819 -237.746 384.038 46.3187 -18.0625 41.6512 -1138.67 GPRESSAVG: 3206100 765.406 -236.081 -25.6481 -233.296 388.023 56.8104 -4.2668 36.4595 -1134.23 ENERGY: 3206100 6393.6133 12143.1245 4962.4403 247.3280 -113510.0234 1239.6630 0.7298 0.0000 35086.1434 -53436.9810 307.4030 -88523.1245 -53247.9783 308.2293 -12516.4490 -310.4741 455965.0555 5.6905 6.3986 SMD 3206200 -13.8995 -5.42745 -26.7726 0 -0 30.7817 PRESSURE: 3206200 -11759.2 -240.93 265.372 -240.93 -11431.4 356.37 262.143 365.268 -12965.9 GPRESSURE: 3206200 823.531 -237.561 152.877 -347.806 836.13 87.0494 163.087 243.014 -840.252 PRESSAVG: 3206200 686.876 -74.3639 -2.54867 -74.3639 406.52 96.7986 -3.9085 101.936 -1114.67 GPRESSAVG: 3206200 694.077 -86.6441 12.5868 -78.6685 400.264 90.1178 -24.1795 102.381 -1115.54 ENERGY: 3206200 6316.6471 12157.2634 4916.9611 244.0205 -113328.4805 1071.5778 1.4947 0.0000 35182.6421 -53437.8738 308.2484 -88620.5159 -53249.8453 307.8853 -12052.1678 273.1363 455307.9500 -7.0927 -7.0675 SMD 3206300 -14.2773 -5.24999 -26.9791 0 -0 102.173 PRESSURE: 3206300 -11487.2 -100.518 363.692 -100.518 -12127.9 273.257 357.198 278.179 -12961.3 GPRESSURE: 3206300 721.308 -144.376 177.997 206.131 95.6984 51.2321 247.36 250.032 -1117.88 PRESSAVG: 3206300 704.873 -202.355 136.042 -202.355 470.906 114.536 130.668 119.257 -1094.86 GPRESSAVG: 3206300 699.519 -188.077 121.251 -202.218 473.758 111.085 127.853 122.706 -1096.17 ENERGY: 3206300 6352.1376 12185.8758 4938.9634 241.2506 -113479.4382 1193.1867 1.7386 0.0000 35147.9251 -53418.3603 307.9443 -88566.2855 -53231.4602 308.1507 -12192.1295 -100.2916 455400.3500 26.9724 25.7021 SMD 3206400 -14.3967 -4.99614 -26.0819 0 0 -209.876 PRESSURE: 3206400 -11589 -256.421 288.98 -256.421 -12324.1 65.1918 288.419 66.2654 -13137.4 GPRESSURE: 3206400 485.129 -220.922 197.452 -21.3956 105.433 -43.6294 -26.1229 82.7543 -1170.25 PRESSAVG: 3206400 785.701 -104.611 8.27664 -104.611 401.502 202.494 4.95641 205.083 -1124.16 GPRESSAVG: 3206400 784.327 -110.069 10.3707 -93.832 405.474 204.779 3.98834 202.189 -1128.42 ENERGY: 3206400 6347.3414 12176.6004 4950.9695 233.6713 -113371.1311 1172.4119 2.2626 0.0000 34995.5407 -53492.3333 306.6092 -88487.8741 -53299.4168 307.8940 -12350.1795 -193.2283 455891.4166 21.0141 20.4597 SMD 3206500 -14.9326 -5.47552 -26.4043 0 0 -98.1918 PRESSURE: 3206500 -11846.6 -595.526 288.831 -595.526 -11967.8 251.844 294.261 256.959 -13091.2 GPRESSURE: 3206500 618.423 -303.778 192.965 -371.51 298.327 216.388 193.139 156.907 -1006.28 PRESSAVG: 3206500 686.517 -107.043 113.152 -107.043 259.107 120.369 114.908 121.654 -993.852 GPRESSAVG: 3206500 690.773 -103.665 108.997 -110.521 256.025 112.024 110.768 123.85 -985.152 ENERGY: 3206500 6385.7939 12180.5677 4958.5892 243.3301 -113393.7333 1026.1670 1.2080 0.0000 35175.0004 -53423.0769 308.1815 -88598.0773 -53234.3620 307.9209 -12301.8402 -29.8428 455474.5091 -16.0762 -12.7848 SMD 3206600 -14.9049 -5.53798 -26.3046 0 0 -133.187 PRESSURE: 3206600 -11013.9 -310.574 26.7559 -310.574 -11551.5 313.414 39.3341 318.997 -12612.6 GPRESSURE: 3206600 1230.48 -198.549 -40.3638 -113.511 644.423 85.4677 102.067 186.742 -675.156 PRESSAVG: 3206600 686.113 -80.9989 37.6933 -80.9989 380.355 162.875 47.3631 169.706 -1026.13 GPRESSAVG: 3206600 676.515 -86.0937 38.5641 -80.1742 379.081 164.644 70.4207 168.603 -1023.48 ENERGY: 3206600 6399.0565 12038.1410 4972.7139 256.7682 -113515.0723 1293.8856 0.8806 0.0000 35135.0456 -53418.5808 307.8314 -88553.6264 -53237.5507 307.6867 -11726.0016 399.9148 455353.5877 13.4452 10.7053 SMD 3206700 -14.284 -5.09492 -26.0201 0 0 -232.363 PRESSURE: 3206700 -11511.6 -278.117 135.136 -278.117 -11740.7 232.727 147.889 230.484 -13611.2 GPRESSURE: 3206700 666.651 -285.036 86.865 -209.12 520.059 -3.40356 -54.3606 41.0445 -1241.24 PRESSAVG: 3206700 763.439 -143.996 118.73 -143.996 439.466 173.063 134.157 175.529 -1172.74 GPRESSAVG: 3206700 766.005 -132.363 117.73 -147.612 442.33 191.808 122.294 170.259 -1169.38 ENERGY: 3206700 6392.7572 12214.8769 5010.6185 231.4879 -113663.3675 1328.2869 0.7348 0.0000 35069.5275 -53415.0778 307.2574 -88484.6053 -53227.9648 307.1524 -12287.8383 -18.1777 454778.8034 10.0560 12.9861 SMD 3206800 -14.2472 -4.95238 -26.3829 0 0 -106.693 PRESSURE: 3206800 -11098.9 -488.934 17.4881 -488.934 -12005.5 63.825 23.4162 61.3815 -12931.8 GPRESSURE: 3206800 809.074 -236.849 -53.1111 -175.635 491.311 88.3034 -19.6587 47.5718 -701.135 PRESSAVG: 3206800 777.702 -192.219 95.7649 -192.219 357.921 48.9933 102.7 45.8945 -1144.51 GPRESSAVG: 3206800 781.04 -194.377 92.3389 -195.787 363.408 27.4717 109.618 54.682 -1151.2 ENERGY: 3206800 6352.5246 12050.7115 4982.8459 245.7683 -113203.8949 1010.9601 0.6490 0.0000 35027.4185 -53533.0171 306.8885 -88560.4356 -53346.4237 307.5286 -12012.0807 199.7504 454983.1197 -2.9606 -2.2495 SMD 3206900 -14.5385 -5.02938 -26.799 0 -0 37.5177 PRESSURE: 3206900 -11125.2 -458.722 66.7432 -458.722 -12545.6 -19.0097 72.9235 -4.11805 -13136.8 GPRESSURE: 3206900 926.385 -151.104 134.429 -200.144 48.4461 -68.5255 60.2332 -80.6426 -1278.39 PRESSAVG: 3206900 761.338 -119.094 21.1073 -119.094 292.351 4.52567 27.3943 7.29339 -1025.38 GPRESSAVG: 3206900 761.15 -128.753 27.0605 -107.894 291.923 11.7903 16.0767 7.25726 -1022.83 ENERGY: 3206900 6428.6720 12104.4941 4966.9583 239.4982 -113609.3556 1255.0370 1.6551 0.0000 35188.7556 -53424.2854 308.3020 -88613.0410 -53234.2875 307.9314 -12269.1858 -101.1867 454777.9098 9.4352 10.0800 SMD 3207000 -15.1027 -4.91657 -27.1435 0 -0 156.864 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3207000 -12021.9 -74.0273 -72.1704 -74.0273 -12459.8 29.2034 -61.3314 44.586 -13312.8 GPRESSURE: 3207000 414.336 -63.5168 4.09542 -29.6654 389.12 246.663 66.1071 -17.3053 -1281.36 PRESSAVG: 3207000 727.467 -204.878 -10.2323 -204.878 302.58 22.5695 -3.32652 43.0809 -1060.05 GPRESSAVG: 3207000 732.774 -199.856 -10.6139 -207.087 302.104 25.2465 -1.06356 41.3918 -1059.29 TIMING: 3207000 CPU: 44692.6, 0.0228942/step Wall: 44692.6, 0.0228942/step, 25.7687 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3207000 6432.9619 12250.9434 4990.0558 228.4472 -113394.4580 1099.2985 1.8688 0.0000 35026.3473 -53364.5351 306.8791 -88390.8824 -53185.3034 308.0827 -12598.1502 -159.3003 455168.3852 -10.0017 -8.1373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3207000 WRITING COORDINATES TO DCD FILE AT STEP 3207000 WRITING COORDINATES TO RESTART FILE AT STEP 3207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3207000 FINISHED WRITING RESTART VELOCITIES SMD 3207100 -15.1528 -4.43877 -26.7321 0 -0 13.5906 PRESSURE: 3207100 -11999.5 -55.4447 197.599 -55.4447 -12576.2 -247.185 207.039 -241.415 -13459.5 GPRESSURE: 3207100 362.959 -72.6879 217.115 -116.409 -87.9281 -162.917 -8.71126 -331.066 -1457.85 PRESSAVG: 3207100 711.839 -52.0968 71.3786 -52.0968 320.532 -14.0169 83.702 -3.24515 -1027.37 GPRESSAVG: 3207100 715.963 -52.4547 62.9509 -65.2437 307.875 -20.0171 91.8013 -5.40537 -1032.19 ENERGY: 3207100 6429.4575 12277.9040 4982.7353 243.9543 -113456.8115 1061.5145 0.9199 0.0000 35172.7860 -53287.5400 308.1621 -88460.3260 -53105.2224 309.3824 -12678.4020 -394.2739 455526.8810 1.6665 -2.7850 SMD 3207200 -14.8805 -4.39229 -26.6981 0 -0 1.43601 PRESSURE: 3207200 -12141.8 -393.158 -406.885 -393.158 -12382.2 -20.9003 -397.954 -26.2058 -13333.4 GPRESSURE: 3207200 164.999 -131.712 -297.213 -65.2178 -10.9897 65.6402 -202.731 132.648 -1033.72 PRESSAVG: 3207200 771.021 -118.796 30.3272 -118.796 338.051 -76.8537 39.0947 -74.8217 -1112.3 GPRESSAVG: 3207200 759.893 -116.404 38.9462 -112.612 346.854 -72.5776 34.8815 -73.6049 -1112.57 ENERGY: 3207200 6417.2140 12282.5420 4935.7399 241.5277 -113311.0163 1012.5871 0.9914 0.0000 35144.1074 -53276.3066 307.9108 -88420.4140 -53087.4579 308.9496 -12619.1015 -293.2385 456034.3582 -1.0748 -1.9415 LDB: ============= START OF LOAD BALANCING ============== 44704.7 LDB: ============== END OF LOAD BALANCING =============== 44704.7 SMD 3207300 -15.0059 -4.77695 -26.3895 0 0 -106.118 PRESSURE: 3207300 -11229.2 -259.179 -95.8461 -259.179 -11675.1 -136.236 -93.2428 -130.015 -12472.6 GPRESSURE: 3207300 1321.45 -77.0645 -178.559 -326.877 711.631 94.6539 -134.675 16.2697 -336.844 PRESSAVG: 3207300 681.244 -165.188 -9.08182 -165.188 335.958 42.8341 -2.48016 41.2906 -983.712 GPRESSAVG: 3207300 683.918 -161.112 -10.7521 -164.71 335.171 42.3616 -2.3649 51.1883 -984.262 ENERGY: 3207300 6338.0926 12070.1389 4968.4109 240.8689 -113389.8129 1265.0431 0.3862 0.0000 35300.4389 -53206.4335 309.2805 -88506.8724 -53021.7180 308.3373 -11792.3127 565.4119 454432.1337 11.1636 11.6090 LDB: ============= START OF LOAD BALANCING ============== 44707 LDB: TIME 44707 LOAD: AVG 1.51555 MAX 1.54918 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23166 LDB: TIME 44707 LOAD: AVG 1.51555 MAX 1.54918 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23166 LDB: ============== END OF LOAD BALANCING =============== 44707 SMD 3207400 -14.652 -5.36604 -26.6343 0 0 -21.4218 PRESSURE: 3207400 -11562.8 -55.004 243.68 -55.004 -12174.8 -94.8825 246.131 -87.6513 -13261.1 GPRESSURE: 3207400 761.784 -280.457 69.5688 -29.6007 -15.7865 -11.8909 222.118 -5.92145 -1346.9 PRESSAVG: 3207400 750.466 -250.556 55.4597 -250.556 335.149 18.2776 58.5975 23.0657 -1072.59 GPRESSAVG: 3207400 737.162 -257.501 60.5168 -250.287 329.497 22.9987 58.6986 12.7968 -1072.1 ENERGY: 3207400 6301.5599 12227.3754 5008.2375 251.4601 -113474.8962 1133.9204 0.5668 0.0000 35367.8813 -53183.8948 309.8714 -88551.7761 -52995.8583 309.5148 -12332.9074 -200.3011 455642.2312 4.3410 -1.8122 SMD 3207500 -14.3273 -5.57304 -25.9209 0 0 -269.61 PRESSURE: 3207500 -11666.8 -118.123 117.055 -118.123 -11362.9 -290.615 117.478 -284.304 -13205.4 GPRESSURE: 3207500 892.22 22.3851 186.127 -133.638 732.862 -12.8702 247.876 -47.4998 -1180.12 PRESSAVG: 3207500 725.574 -192.325 86.3842 -192.325 365.229 -95.5425 88.7274 -90.5968 -1089.22 GPRESSAVG: 3207500 738.011 -201.586 80.8186 -196.917 365.198 -99.5246 93.2674 -83.6007 -1094.32 ENERGY: 3207500 6287.0377 12194.2139 5035.1034 249.0353 -113517.4854 1234.1335 0.8786 0.0000 35355.8593 -53161.2237 309.7661 -88517.0831 -52975.4193 309.2305 -12078.3539 148.3217 453929.2289 0.5278 2.9614 SMD 3207600 -14.5014 -5.68028 -26.0555 0 0 -223.218 PRESSURE: 3207600 -11001.8 105.362 100.67 105.362 -11208.1 174.1 106.973 180.195 -13237.6 GPRESSURE: 3207600 851.522 172.686 259.038 287.906 537.498 330.138 120.285 281.672 -1106.83 PRESSAVG: 3207600 746.737 -166.052 -3.87915 -166.052 445.69 -7.8053 -0.634852 -2.85429 -1227.21 GPRESSAVG: 3207600 741.869 -150.715 -7.0479 -160.159 449.657 1.36156 -1.34566 -6.57051 -1219.55 ENERGY: 3207600 6355.2425 12362.8470 4976.3956 259.9570 -113308.3773 938.8926 0.8847 0.0000 35245.9017 -53168.2563 308.8027 -88414.1579 -52979.0265 309.2678 -11815.8229 94.0622 454868.6049 -11.5950 -9.3401 SMD 3207700 -14.691 -5.7551 -26.1725 0 0 -182.898 PRESSURE: 3207700 -10895.9 -322.616 390.588 -322.616 -11204.8 -206.859 404.354 -209.155 -12948.5 GPRESSURE: 3207700 979.727 -327.005 390.695 -127.634 568.317 87.8879 364.785 -261.879 -793.568 PRESSAVG: 3207700 735.26 -99.4408 137.315 -99.4408 396.623 42.7679 149.886 40.6086 -1185.9 GPRESSAVG: 3207700 735.573 -109.499 140.714 -92.3671 401.682 34.2022 150.539 41.608 -1182.88 ENERGY: 3207700 6405.8116 12348.6749 4992.9584 258.9033 -113694.4587 1219.0318 1.5627 0.0000 35252.1979 -53215.3181 308.8578 -88467.5160 -53031.3275 308.9330 -11683.0657 251.4920 454076.8732 -18.0052 -15.2081 SMD 3207800 -14.5831 -5.85818 -26.2895 0 0 -142.61 PRESSURE: 3207800 -11257.1 -369.17 269.602 -369.17 -11351.1 -102.245 283.658 -110.826 -13585.5 GPRESSURE: 3207800 959.744 -176.932 258.754 -225.455 837.526 -38.3734 296.207 -197.194 -1200.14 PRESSAVG: 3207800 873.592 -100.459 64.9053 -100.459 319.834 37.7176 78.7317 27.7486 -1147.56 GPRESSAVG: 3207800 877.127 -95.3085 70.5577 -108.702 329.053 48.5376 61.7406 15.921 -1151.23 ENERGY: 3207800 6418.9601 12305.2830 4963.6055 249.9503 -113292.3845 1117.6522 1.6553 0.0000 34954.2812 -53280.9969 306.2477 -88235.2782 -53100.2524 309.4892 -12064.5690 199.0440 455436.1270 15.2893 18.3167 SMD 3207900 -14.2796 -5.77677 -26.2596 0 0 -153.349 PRESSURE: 3207900 -11780 270.937 -111.482 270.937 -12392.2 -22.5374 -99.8499 -26.8804 -14028.3 GPRESSURE: 3207900 436.68 226.375 -120.812 273.848 188.136 -96.2794 -33.1154 20.698 -1691.83 PRESSAVG: 3207900 867.608 -85.3074 77.7245 -85.3074 343.196 40.2423 89.6559 34.1363 -1104.22 GPRESSAVG: 3207900 864.373 -78.0783 76.6697 -84.6557 338.239 32.8895 97.0781 40.6093 -1103.39 ENERGY: 3207900 6337.0861 12184.7640 4973.0640 238.2763 -113383.9566 1100.0675 1.2950 0.0000 35372.5050 -53176.8987 309.9119 -88549.4037 -52986.8574 309.0634 -12733.4833 -355.6719 454877.9874 35.5288 33.0742 SMD 3208000 -14.2319 -5.92748 -26.0356 0 0 -231.51 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3208000 -11211.9 -199.438 -42.9737 -199.438 -12311.6 325.262 -26.0469 335.548 -14025.3 GPRESSURE: 3208000 837.029 -65.4463 -42.0318 -224.251 -38.1748 157.523 -45.7461 215.696 -1866.03 PRESSAVG: 3208000 903.092 -48.8795 147.726 -48.8795 341.691 46.3516 160.705 49.5567 -1203.06 GPRESSAVG: 3208000 903.33 -47.6633 150.858 -52.006 333.054 46.0253 161.938 52.5289 -1211.03 TIMING: 3208000 CPU: 44715.5, 0.0229157/step Wall: 44715.5, 0.0229157/step, 25.7865 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3208000 6353.6923 12272.5539 5022.5299 242.0728 -113484.6718 1051.8716 2.1024 0.0000 35435.2598 -53104.5891 310.4617 -88539.8489 -52915.0721 309.4309 -12516.2434 -355.7257 455088.3487 13.9090 8.4501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3208000 WRITING COORDINATES TO DCD FILE AT STEP 3208000 WRITING COORDINATES TO RESTART FILE AT STEP 3208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3208000 FINISHED WRITING RESTART VELOCITIES SMD 3208100 -14.0746 -5.81485 -26.1553 0 0 -190.277 PRESSURE: 3208100 -11494.1 104.365 218.287 104.365 -12117.8 202.385 232.2 213.923 -13569.1 GPRESSURE: 3208100 642.812 100.617 154.93 144.767 413.254 22.7591 190.592 7.12131 -1218.43 PRESSAVG: 3208100 921.577 -80.8189 195.448 -80.8189 405.143 14.3717 210.165 24.786 -1302.46 GPRESSAVG: 3208100 919.77 -85.148 189.637 -75.9635 406.003 16.4549 211.637 25.9059 -1295.42 ENERGY: 3208100 6396.4848 12218.4118 5017.8010 271.5029 -113230.9782 1055.9372 0.9912 0.0000 35143.8885 -53125.9607 307.9089 -88269.8492 -52943.8588 309.3295 -12393.6809 -54.1219 455134.1258 8.0859 10.1191 SMD 3208200 -14.22 -5.73992 -25.9954 0 0 -246.148 PRESSURE: 3208200 -11302.6 -317.455 -246.537 -317.455 -11924 95.372 -234.013 101.245 -13621.8 GPRESSURE: 3208200 786.02 -44.9095 -167.886 -91.118 138.078 35.8059 -170.263 6.87737 -1279.97 PRESSAVG: 3208200 838.654 -141.853 91.6853 -141.853 390.361 75.6315 105.952 83.8725 -1283.67 GPRESSAVG: 3208200 835.421 -137.514 89.1918 -148.567 384.188 69.5614 110.391 80.9833 -1287.24 ENERGY: 3208200 6431.4476 12244.0733 4951.0457 258.1691 -113023.0519 900.6677 0.8851 0.0000 35147.7979 -53088.9655 307.9431 -88236.7634 -52909.5146 308.9326 -12282.8219 -118.6234 455898.1758 -18.2189 -22.5453 SMD 3208300 -14.3682 -6.08519 -26.1512 0 0 -192.397 PRESSURE: 3208300 -10810.4 -218.381 -337.38 -218.381 -11223.1 -3.46384 -328.626 0.51648 -12940.6 GPRESSURE: 3208300 1163.34 -167.365 -43.8451 92.6796 696.184 -65.9547 -142.957 33.3638 -927.124 PRESSAVG: 3208300 747.197 -71.2717 -26.0154 -71.2717 381.462 27.7262 -16.9947 33.4122 -1168.72 GPRESSAVG: 3208300 751.849 -73.2597 -20.1332 -72.0538 387.301 29.8812 -13.0792 33.5829 -1168.62 ENERGY: 3208300 6416.6227 12275.3606 4951.3919 235.6844 -113240.2594 1194.7535 0.6105 0.0000 35106.4349 -53059.4008 307.5807 -88165.8358 -52871.4598 308.8301 -11658.0158 310.8006 455521.0077 -13.3535 -9.8245 SMD 3208400 -14.4703 -5.5682 -26.3967 0 0 -107.442 PRESSURE: 3208400 -11029.4 95.5661 -555.788 95.5661 -10955.7 -169.943 -549.494 -179.691 -13099.8 GPRESSURE: 3208400 987.179 -53.0838 -97.0117 138.549 814.619 -113.109 -99.0471 -65.0034 -994.239 PRESSAVG: 3208400 795.921 -9.14932 3.17835 -9.14932 375.158 -17.2435 11.7516 -18.1234 -1287.09 GPRESSAVG: 3208400 803.91 -17.194 2.92178 -5.74546 368.611 -15.7148 15.7399 -6.80924 -1284.02 ENERGY: 3208400 6452.4042 12343.3161 4984.3769 238.2840 -113465.4321 1245.0818 1.1729 0.0000 35208.4682 -52992.3282 308.4747 -88200.7964 -52807.5577 309.2375 -11694.9831 269.1864 455261.7815 -38.6690 -37.1674 SMD 3208500 -14.485 -5.95152 -26.5443 0 0 -56.5057 PRESSURE: 3208500 -11102 -128.551 0.613147 -128.551 -11694.4 202.016 10.3261 194.181 -12864.6 GPRESSURE: 3208500 1113.89 -300.275 25.6782 -112.461 487.127 252.946 279.669 154.643 -733.024 PRESSAVG: 3208500 802.893 -70.3091 -49.5899 -70.3091 333.801 92.338 -41.328 85.8582 -1142.67 GPRESSAVG: 3208500 799.975 -78.9213 -49.4992 -61.9618 342.477 83.6574 -45.4584 82.8517 -1138.47 ENERGY: 3208500 6379.3195 12193.4127 4983.1802 228.5250 -113275.4143 1193.3669 1.4319 0.0000 35243.1382 -53053.0400 308.7785 -88296.1781 -52866.6356 310.1007 -11886.9908 289.3297 455337.3215 -1.9907 1.3277 SMD 3208600 -14.5017 -5.10316 -25.9381 0 0 -267.443 PRESSURE: 3208600 -11735.9 220.047 -272.446 220.047 -12263.6 310.638 -257.134 301.736 -13682.3 GPRESSURE: 3208600 571.328 98.6427 -147.809 33.8106 -12.1531 90.3105 -174.649 93.1626 -1589.63 PRESSAVG: 3208600 795.778 6.36331 -55.5606 6.36331 353.756 160.067 -43.6376 151.919 -1095.68 GPRESSAVG: 3208600 794.62 15.8218 -51.3442 -0.293653 357.267 160.126 -43.6944 140.628 -1098.81 ENERGY: 3208600 6401.3346 12210.1307 4980.5865 252.4051 -113102.5636 785.3855 2.9564 0.0000 35377.4571 -53092.3076 309.9553 -88469.7647 -52902.9312 309.8816 -12560.6300 -343.4863 454609.5950 17.9516 17.6921 SMD 3208700 -14.5482 -5.15532 -26.1357 0 0 -199.157 PRESSURE: 3208700 -11527.1 -280.619 105.819 -280.619 -11946.2 428.219 112.259 415.8 -13336.4 GPRESSURE: 3208700 702.849 -199.902 213.591 -232.415 292.053 287.911 160.327 166.763 -1213.23 PRESSAVG: 3208700 801.884 -46.3073 64.9883 -46.3073 421.798 133.586 77.5761 119.338 -1196.02 GPRESSAVG: 3208700 802.069 -38.2279 58.8422 -47.3192 414.418 138.233 63.821 121.545 -1200.23 ENERGY: 3208700 6366.2845 12355.5703 4959.1168 256.0695 -113312.0832 941.0657 3.7974 0.0000 35323.7805 -53106.3985 309.4850 -88430.1790 -52912.7392 309.9665 -12269.8901 -72.7757 453441.9542 9.2208 5.4173 SMD 3208800 -15.0737 -5.2776 -26.0786 0 0 -219.353 PRESSURE: 3208800 -11129 142.266 33.8232 142.266 -12009.5 413.038 43.806 400.157 -13630 GPRESSURE: 3208800 1054.25 163.597 19.4057 191.457 461.482 268.601 95.3466 283.938 -1141.45 PRESSAVG: 3208800 955.101 -88.2497 80.2953 -88.2497 293.849 179.783 87.125 169.11 -1275.32 GPRESSAVG: 3208800 955.421 -100.235 75.1638 -85.1745 293.449 173.857 90.9549 166.601 -1267.9 ENERGY: 3208800 6398.3897 12293.6419 5002.2188 240.6844 -113324.9942 1143.2547 1.8982 0.0000 35193.1124 -53051.7940 308.3402 -88244.9064 -52865.6278 309.4041 -12256.1512 124.7600 454892.5485 -8.7896 -6.3445 SMD 3208900 -14.774 -5.45894 -26.27 0 0 -153.195 PRESSURE: 3208900 -12249.1 -158.257 -153.177 -158.257 -12241.9 278.317 -138.565 266.828 -14199.2 GPRESSURE: 3208900 181.509 23.2619 -249.278 47.1202 89.8524 265.188 -116.783 258.029 -1713.79 PRESSAVG: 3208900 788.688 49.8366 89.3488 49.8366 335.154 113.548 100.499 102.055 -1088.81 GPRESSAVG: 3208900 783.462 56.162 90.4167 50.014 331.568 116.473 107.146 113.198 -1086.86 ENERGY: 3208900 6378.9809 12200.6556 4976.0560 225.6334 -113110.0793 955.5513 2.1078 0.0000 35253.7996 -53117.2944 308.8719 -88371.0940 -52926.0610 309.5169 -12896.7437 -480.8109 455989.8985 11.6787 9.3888 SMD 3209000 -14.5305 -5.07913 -26.456 0 0 -88.9295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3209000 -11191.2 -249.186 253.01 -249.186 -11911.2 479.34 264.65 473.989 -13107.2 GPRESSURE: 3209000 1092.86 -167.316 -61.191 -125.277 302.725 275.218 -29.744 308.095 -1088.84 PRESSAVG: 3209000 828.433 -52.8842 53.0344 -52.8842 315.453 261.688 66.2057 253.517 -1067.75 GPRESSAVG: 3209000 827.707 -54.9928 52.4135 -54.7513 314.495 260.162 52.7134 241.459 -1078.53 TIMING: 3209000 CPU: 44738.4, 0.0229107/step Wall: 44738.4, 0.0229107/step, 25.7745 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3209000 6459.2070 12191.1753 4970.3561 267.8070 -113247.3631 1203.8818 2.3807 0.0000 35033.2780 -53119.2773 306.9398 -88152.5553 -52934.8206 309.4429 -12069.8523 102.2466 455234.0236 25.3798 21.2250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3209000 WRITING COORDINATES TO DCD FILE AT STEP 3209000 WRITING COORDINATES TO RESTART FILE AT STEP 3209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3209000 FINISHED WRITING RESTART VELOCITIES SMD 3209100 -14.6262 -5.04289 -26.4884 0 0 -78.0153 PRESSURE: 3209100 -10794.2 -353.128 225.538 -353.128 -12022.6 502.521 236.908 499.137 -12680.6 GPRESSURE: 3209100 1401.64 -361.247 175.552 -57.0203 370.139 206.578 217.332 156.615 -788.232 PRESSAVG: 3209100 797.325 -9.3361 92.1303 -9.3361 134.107 202.113 104.249 198.693 -989.032 GPRESSAVG: 3209100 789.899 -6.27448 85.2854 -13.8723 143.275 193.533 119.387 200.692 -985.148 ENERGY: 3209100 6351.8685 12369.1446 4984.5820 258.9127 -113381.4422 1286.1569 3.0254 0.0000 35069.4846 -53058.2674 307.2570 -88127.7520 -52873.4553 308.7882 -11832.4612 327.8486 454722.6673 -19.1999 -17.3249 SMD 3209200 -14.8547 -5.377 -26.6631 0 0 -17.6757 PRESSURE: 3209200 -11509.7 40.4625 -153.333 40.4625 -11401 325.558 -147.866 324.091 -12723.4 GPRESSURE: 3209200 895.052 -138.988 -35.0088 -94.0639 539.863 89.3969 33.8945 57.4897 -674.154 PRESSAVG: 3209200 766.466 -34.3634 -41.3517 -34.3634 326.914 245.201 -33.5675 241.767 -1078.13 GPRESSAVG: 3209200 772.679 -40.1393 -35.2879 -28.5001 322.664 246.547 -42.4255 245.44 -1078.7 ENERGY: 3209200 6387.9288 12302.5179 4981.5232 250.0161 -113663.1389 1326.4376 2.0119 0.0000 35278.6681 -53134.0353 309.0897 -88412.7033 -52948.8792 309.2895 -11878.0134 253.5868 455027.9722 5.0831 5.5462 SMD 3209300 -14.924 -5.31012 -26.3841 0 0 -114.939 PRESSURE: 3209300 -11237.3 98.0299 -37.3778 98.0299 -12101.4 850.465 -24.1605 837.269 -12992.3 GPRESSURE: 3209300 819.165 39.2962 90.8112 177.84 190.489 468.835 86.9995 335.43 -1140.12 PRESSAVG: 3209300 706.99 -46.9095 -14.297 -46.9095 312.521 180.262 -2.54304 178.459 -974.877 GPRESSAVG: 3209300 709.474 -48.2297 -5.36375 -44.2004 309.444 185.265 -2.35291 176.397 -973.05 ENERGY: 3209300 6454.0900 12206.0527 4992.1941 240.0516 -113410.6650 1104.5845 3.4695 0.0000 35263.4811 -53146.7416 308.9567 -88410.2228 -52961.3736 309.1042 -12110.3402 -43.4890 454926.8176 14.8781 15.2896 SMD 3209400 -14.9136 -5.01603 -26.1754 0 0 -187.798 PRESSURE: 3209400 -11130.2 -233.198 -3.82509 -233.198 -11669.7 255.092 -2.9135 239.163 -12677.4 GPRESSURE: 3209400 1066.45 -78.1322 -29.7387 -171.221 787.359 130.601 82.1746 64.5928 -667.193 PRESSAVG: 3209400 759.197 -23.1137 26.0154 -23.1137 295.168 175.268 33.7645 162.108 -1002.53 GPRESSAVG: 3209400 762.814 -21.3089 29.2228 -30.6972 296.899 178.927 30.9545 162.61 -1001.76 ENERGY: 3209400 6398.3531 12202.4924 4962.6339 247.8080 -113754.3170 1408.1976 2.9850 0.0000 35375.0169 -53156.8301 309.9339 -88531.8470 -52973.2988 310.1588 -11825.7721 395.5385 452454.4157 17.2792 19.3184 SMD 3209500 -14.5433 -5.09953 -26.3863 0 0 -114.891 PRESSURE: 3209500 -11629.4 20.9282 298.134 20.9282 -12045.4 -165.742 303.219 -180.638 -13133.7 GPRESSURE: 3209500 675.667 -52.1117 127.328 -105.901 366.441 -7.90115 -7.1631 -50.9281 -1171.92 PRESSAVG: 3209500 680.858 -110.917 57.7061 -110.917 351.949 148.66 61.4494 133.8 -1008.52 GPRESSAVG: 3209500 687.455 -111.471 54.6519 -102.035 355.293 143.961 58.8484 148.352 -1007.06 ENERGY: 3209500 6315.5008 12197.9985 5018.3708 241.4845 -113469.0136 1145.4411 2.1466 0.0000 35399.5000 -53148.5714 310.1484 -88548.0714 -52958.5699 309.5308 -12269.5106 -43.2702 454413.4739 8.0952 11.8954 SMD 3209600 -14.607 -5.36222 -26.2173 0 0 -173.945 PRESSURE: 3209600 -11692.2 22.8051 44.6343 22.8051 -11827.5 297.355 40.557 289.987 -13184.6 GPRESSURE: 3209600 990.018 18.362 -234.089 -99.453 559.767 296.451 -87.6965 174.815 -1066.04 PRESSAVG: 3209600 706.712 -13.8616 11.9396 -13.8616 336.731 122.255 13.6445 111.628 -969.061 GPRESSAVG: 3209600 696.732 -4.65806 12.4149 -28.3258 338.395 123.481 11.7351 103.415 -977.65 ENERGY: 3209600 6458.5847 12207.9023 4980.5806 244.3846 -113479.8799 1326.1178 1.8484 0.0000 35097.5589 -53162.9026 307.5030 -88260.4614 -52982.2246 309.1183 -12234.7643 161.2475 453797.8044 24.7942 19.1592 SMD 3209700 -14.6824 -5.32065 -26.2927 0 0 -148.084 PRESSURE: 3209700 -11396 100.88 -75.6939 100.88 -11422.3 296.906 -85.5525 284.318 -13406.6 GPRESSURE: 3209700 1098.06 7.76813 -229.984 232.178 599.689 58.2816 -80.989 137.936 -1175.33 PRESSAVG: 3209700 658.87 -11.3844 68.7848 -11.3844 421.881 182.61 62.1954 172.151 -1032.83 GPRESSAVG: 3209700 659.332 -19.6386 61.0796 -3.85229 416.924 185.241 85.8896 174.527 -1029.61 ENERGY: 3209700 6367.6419 12319.8890 4994.6185 242.5606 -113390.2443 1153.8896 3.9349 0.0000 35121.8447 -53185.8650 307.7158 -88307.7097 -53003.7586 309.4190 -12074.9774 174.1397 454333.4594 15.9729 15.5482 SMD 3209800 -14.67 -5.24222 -26.5152 0 0 -71.1485 PRESSURE: 3209800 -11394 -91.437 -93.1654 -91.437 -11843.4 -64.8798 -92.6417 -69.2637 -13351 GPRESSURE: 3209800 916.827 -24.8082 -76.2862 -49.6281 123.308 30.7291 -14.3407 38.9889 -1373.51 PRESSAVG: 3209800 699.733 -125.261 -17.4788 -125.261 416.683 137.454 -21.5382 130.751 -1064.19 GPRESSAVG: 3209800 702.516 -128.492 -7.80272 -122.604 421.386 140.991 -26.3794 132.721 -1065.02 ENERGY: 3209800 6367.2218 12119.4275 4956.8579 243.2255 -113169.9000 1060.2203 2.6531 0.0000 35220.4321 -53199.8618 308.5795 -88420.2940 -53024.7738 308.4655 -12196.1107 -111.1259 454970.7056 17.4076 19.6276 SMD 3209900 -14.4514 -5.15784 -26.0788 0 0 -223.08 PRESSURE: 3209900 -11756 96.4591 134.013 96.4591 -12203.4 129.891 134.214 128.601 -13102.5 GPRESSURE: 3209900 424.738 -28.4599 224.551 24.7066 -177.147 130.892 49.3414 179.53 -1311.5 PRESSAVG: 3209900 803.47 -100.097 100.904 -100.097 258.659 122.293 103.291 120.146 -996.081 GPRESSAVG: 3209900 806.801 -100.714 90.6047 -94.2032 258.976 121.671 107.435 115.946 -995.818 ENERGY: 3209900 6334.2412 12189.9973 4988.1493 245.0397 -113344.1346 1108.8866 1.8985 0.0000 35248.5092 -53227.4128 308.8255 -88475.9220 -53033.4884 308.0090 -12353.9324 -354.6379 454586.2087 22.0161 23.3197 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3210000 -13.8311 -5.13435 -26.3596 0 0 -125.891 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3210000 -11523.9 -125.792 -188.487 -125.792 -12271.1 -11.0365 -195.212 -12.4365 -13010.6 GPRESSURE: 3210000 834.338 -30.3258 67.4566 21.2417 243.328 131.796 -141.89 60.684 -858.879 PRESSAVG: 3210000 779.323 -13.6771 57.4245 -13.6771 309.561 163.874 52.9417 163.919 -1015.82 GPRESSAVG: 3210000 775.256 -15.7842 59.4493 -23.8328 308.987 170.54 40.1729 165.488 -1009.07 TIMING: 3210000 CPU: 44761.3, 0.0229567/step Wall: 44761.3, 0.0229567/step, 25.8199 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210000 6363.0750 12216.4336 4983.1360 254.1352 -113399.1342 1188.8619 1.4089 0.0000 35332.0964 -53059.9871 309.5579 -88392.0835 -52873.4380 308.7715 -12268.5455 72.9287 453383.4834 24.3556 25.0583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3210000 WRITING COORDINATES TO DCD FILE AT STEP 3210000 WRITING COORDINATES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART VELOCITIES SMD 3210100 -14.5952 -5.15968 -26.0247 0 0 -242.578 PRESSURE: 3210100 -11806.5 -180.333 -24.5449 -180.333 -11513.1 191.905 -23.9648 190.823 -13566.2 GPRESSURE: 3210100 640.294 -82.1766 128.7 -92.8416 600.398 264.541 -43.454 254.958 -1367.9 PRESSAVG: 3210100 669.809 -49.5172 91.1295 -49.5172 280.417 129.29 86.8057 129.773 -1034.33 GPRESSAVG: 3210100 670.379 -48.7146 95.7397 -46.4345 286.497 116.986 95.9486 127.974 -1045.97 ENERGY: 3210100 6371.3952 12203.0881 5014.8048 259.5150 -113131.1759 1023.2965 0.9003 0.0000 35188.6932 -53069.4827 308.3014 -88258.1760 -52878.5014 309.5363 -12295.2675 -42.4016 454538.1665 -28.0358 -29.6983 SMD 3210200 -14.7162 -5.62484 -26.286 0 0 -152.167 PRESSURE: 3210200 -11899.8 128.556 146.513 128.556 -12115.8 135.661 146.486 135.833 -13347.9 GPRESSURE: 3210200 318.187 31.5089 116.069 331.678 147.945 131.008 -6.39257 168.387 -1017.06 PRESSAVG: 3210200 631.56 -67.6436 -12.1088 -67.6436 469.743 151.303 -10.3173 151.56 -1115.34 GPRESSAVG: 3210200 632.393 -59.0498 -20.4535 -66.6369 468.955 152.781 -21.952 137.219 -1113.79 ENERGY: 3210200 6330.7434 12317.8630 4976.4622 234.3834 -113134.9287 1057.7707 2.0518 0.0000 35232.2259 -52983.4284 308.6829 -88215.6543 -52791.1987 309.1456 -12454.5095 -183.6418 454108.5868 -4.6807 -4.1483 SMD 3210300 -14.5381 -5.62153 -26.3817 0 0 -119.278 PRESSURE: 3210300 -11644.7 -52.575 -32.1976 -52.575 -11922.9 127.348 -31.69 117.283 -13044.1 GPRESSURE: 3210300 701.269 -66.0362 -83.0755 -56.3478 444.904 104.192 40.9062 196.807 -1056.33 PRESSAVG: 3210300 749.476 -15.2686 -22.6951 -15.2686 377.103 87.7044 -20.5549 84.8499 -1006.44 GPRESSAVG: 3210300 739.73 -25.9232 -11.1656 -10.8775 369.677 96.1855 -18.9325 94.4906 -1001 ENERGY: 3210300 6308.8901 12343.6131 5038.1764 242.2062 -113072.4534 959.2836 1.5134 0.0000 35096.4049 -53082.3656 307.4929 -88178.7705 -52898.2599 308.8365 -12203.8914 29.9459 453912.3927 40.0466 36.1366 SMD 3210400 -14.4082 -5.37419 -26.2816 0 0 -154.369 PRESSURE: 3210400 -11582.3 51.6865 -19.4801 51.6865 -11554.4 332.037 -20.139 326.532 -12812.1 GPRESSURE: 3210400 795.739 -89.8619 -56.7938 45.2897 713.891 277.579 -10.4535 342.085 -698.221 PRESSAVG: 3210400 539.441 -54.3289 0.491614 -54.3289 533.148 170.225 -0.23652 160.66 -1077.15 GPRESSAVG: 3210400 546.212 -53.1858 -15.4575 -59.0132 532.571 170.125 0.751532 161.907 -1079.48 ENERGY: 3210400 6332.4092 12258.9504 5000.4325 250.4921 -113335.8385 1131.2669 1.6981 0.0000 35358.7546 -53001.8348 309.7914 -88360.5894 -52820.2169 309.1343 -11982.9306 270.4699 453841.6700 -1.5216 -0.2312 SMD 3210500 -14.2258 -5.28838 -26.3415 0 0 -133.908 PRESSURE: 3210500 -11971.4 -138.129 13.342 -138.129 -11485.3 97.6942 5.10588 92.0838 -12842.9 GPRESSURE: 3210500 309.397 -156.852 47.1781 -204.432 669.779 84.3348 -72.6604 54.5015 -945.502 PRESSAVG: 3210500 655.954 43.7209 11.0602 43.7209 522.829 193.758 6.9304 187.077 -1153.5 GPRESSAVG: 3210500 650.758 47.9129 32.4038 45.2359 528.467 193.168 5.64582 184.08 -1146.33 ENERGY: 3210500 6384.4867 12192.9424 4999.5249 271.1776 -113316.1015 1185.7496 1.5286 0.0000 35229.0432 -53051.6485 308.6550 -88280.6916 -52868.2238 309.8961 -12099.8953 11.2248 454625.3527 8.4282 10.9658 SMD 3210600 -14.1111 -5.33984 -26.1688 0 0 -194.272 PRESSURE: 3210600 -11152.2 486.253 -9.80002 486.253 -11024.4 158.874 -11.4137 157.757 -12800.8 GPRESSURE: 3210600 1020.86 251.416 -213.557 258.157 899.847 85.2334 30.4592 54.3428 -706.513 PRESSAVG: 3210600 652.108 29.3324 -8.52722 29.3324 440.172 75.875 -12.9249 73.9074 -1119.29 GPRESSAVG: 3210600 655.744 30.2877 -7.9352 17.4633 441.119 77.3756 4.02982 70.8738 -1121.75 ENERGY: 3210600 6342.8901 12216.9251 4936.2744 253.7108 -113424.9262 1385.7980 0.7547 0.0000 35179.8670 -53108.7061 308.2241 -88288.5731 -52923.2500 309.2271 -11659.1262 404.7328 454160.1013 -9.0032 -8.2942 SMD 3210700 -14.0718 -5.30003 -26.161 0 0 -197.304 PRESSURE: 3210700 -11205.7 -125.889 -5.3227 -125.889 -11692.3 -139.212 -3.45429 -144.049 -13195.9 GPRESSURE: 3210700 1099.42 -336.317 -143.815 -251.004 483.294 55.3896 -43.8882 127.214 -736.653 PRESSAVG: 3210700 683.137 -71.3964 121.571 -71.3964 468.158 88.604 123.116 83.8284 -1155.7 GPRESSAVG: 3210700 683.538 -79.6149 121.937 -69.5197 466.097 80.6045 106.136 86.9791 -1151.5 ENERGY: 3210700 6363.9100 12207.8948 4951.9725 252.7971 -113241.1744 1100.5855 0.8437 0.0000 35235.8938 -53127.2771 308.7150 -88363.1708 -52938.3081 308.4789 -12031.3010 282.0210 454773.9039 -1.4697 -0.6223 SMD 3210800 -13.9728 -5.24051 -26.2694 0 0 -160.025 PRESSURE: 3210800 -11546.7 159.555 94.4248 159.555 -11968.8 -162.321 103.108 -162.553 -13472.4 GPRESSURE: 3210800 697.714 86.4653 137.379 13.1947 550.476 -175.218 39.3721 72.5242 -1040.07 PRESSAVG: 3210800 704.996 -35.6408 106.057 -35.6408 408.127 -66.0811 109.358 -69.8366 -1037.93 GPRESSAVG: 3210800 710.839 -36.5834 94.5037 -16.3292 403.411 -62.5817 114.098 -60.5126 -1035.29 ENERGY: 3210800 6263.1414 12280.5358 5047.2195 252.4920 -113245.7675 1047.2739 0.7178 0.0000 35198.7014 -53155.6856 308.3891 -88354.3870 -52963.3396 308.9074 -12329.2768 69.3727 454709.0989 25.0644 26.3189 SMD 3210900 -13.9582 -5.405 -26.0463 0 0 -237.857 PRESSURE: 3210900 -11524.4 63.0637 276.237 63.0637 -11926 126.719 290.287 137.566 -13262.7 GPRESSURE: 3210900 593.282 -9.11819 219.351 203.954 156.433 29.1264 140.629 280.131 -1111.82 PRESSAVG: 3210900 741.988 -31.6451 30.132 -31.6451 387.394 -59.8275 40.4861 -51.3269 -1033.62 GPRESSAVG: 3210900 737.647 -26.6398 34.8022 -47.0644 386.823 -69.6787 36.7933 -49.5336 -1038.72 ENERGY: 3210900 6357.4997 12274.3604 5056.8451 252.3983 -113354.6003 1191.0477 1.6750 0.0000 35030.5884 -53190.1859 306.9162 -88220.7743 -53006.9102 307.9095 -12237.6869 -120.7025 454568.0601 31.9221 28.5826 SMD 3211000 -14.1997 -5.7795 -26.1891 0 0 -188.6 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3211000 -11978.2 316.706 -331.826 316.706 -12280.1 345.054 -316.896 358.124 -13230.8 GPRESSURE: 3211000 805.497 186.294 -282.904 281.276 201.725 288.882 -164.49 475.797 -1079.34 PRESSAVG: 3211000 813.188 67.7019 72.9088 67.7019 405.69 39.7407 87.3293 50.1337 -1133.53 GPRESSAVG: 3211000 809.494 70.192 69.0653 70.7868 413.655 42.0483 82.644 39.8382 -1133.78 TIMING: 3211000 CPU: 44784.2, 0.0228546/step Wall: 44784.2, 0.0228546/step, 25.6987 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3211000 6413.0253 12218.4525 4915.6192 258.8649 -113331.5208 1062.0375 1.5794 0.0000 35310.5868 -53151.3552 309.3694 -88461.9420 -52968.3044 308.6942 -12496.3537 -24.0404 454146.4585 28.4504 29.7880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3211000 WRITING COORDINATES TO DCD FILE AT STEP 3211000 WRITING COORDINATES TO RESTART FILE AT STEP 3211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3211000 FINISHED WRITING RESTART VELOCITIES SMD 3211100 -14.0472 -5.59781 -26.1766 0 0 -193.296 PRESSURE: 3211100 -11702.3 121.846 58.0953 121.846 -12184.9 64.3541 71.6504 69.3659 -12894 GPRESSURE: 3211100 999.651 1.57198 109.207 -25.6327 476.208 156.241 134.584 162.502 -796.489 PRESSAVG: 3211100 700.257 157.552 12.3721 157.552 304.333 -11.4043 25.7409 -4.96094 -984.315 GPRESSAVG: 3211100 713.432 151.296 7.97213 152.898 299.694 -6.56958 40.9085 1.31394 -990.308 ENERGY: 3211100 6369.3574 12142.7308 5063.8028 255.9546 -113462.6060 1234.0373 1.5072 0.0000 35070.5879 -53324.6280 307.2667 -88395.2159 -53145.2573 308.8702 -12260.3887 226.4568 453711.1190 6.7581 7.6057 SMD 3211200 -14.3402 -5.51567 -26.0454 0 0 -239.233 PRESSURE: 3211200 -11337.4 -146.655 -5.12583 -146.655 -12090 -299.055 7.66245 -302.911 -13110.1 GPRESSURE: 3211200 916.58 -50.6889 34.0574 -238.359 533.491 -226.668 182.318 90.8401 -1223.88 PRESSAVG: 3211200 746.316 87.4321 -31.5793 87.4321 301.339 37.0881 -17.4455 35.0323 -1096.92 GPRESSAVG: 3211200 733.508 86.3745 -23.8973 82.4816 294.466 35.6082 -28.0464 33.4215 -1096.35 ENERGY: 3211200 6344.0478 12300.1080 4999.0631 265.2226 -113433.3384 1103.7195 1.4560 0.0000 35160.1309 -53259.5905 308.0512 -88419.7215 -53074.1165 308.7200 -12179.1958 75.3967 454282.1160 -16.4200 -22.7927 LDB: ============= START OF LOAD BALANCING ============== 44796.4 LDB: ============== END OF LOAD BALANCING =============== 44796.4 SMD 3211300 -14.241 -5.84149 -26.4936 0 0 -83.8704 PRESSURE: 3211300 -11070.6 -92.9535 40.6881 -92.9535 -12330 243.594 49.0493 242.871 -13166.9 GPRESSURE: 3211300 1038.43 23.6399 171.605 -10.7597 476.555 2.47857 83.2918 304.993 -1056.52 PRESSAVG: 3211300 771.065 16.4823 35.4089 16.4823 333.131 63.7258 47.933 62.7457 -1073.24 GPRESSAVG: 3211300 770.963 26.3946 33.2351 23.5978 336.849 67.1284 55.0134 64.7871 -1066.02 ENERGY: 3211300 6374.9850 12117.1654 5009.6465 245.6311 -113557.7247 1208.9478 1.7210 0.0000 35264.0910 -53335.5368 308.9620 -88599.6278 -53148.4365 309.4920 -12189.1499 152.8227 454086.4830 10.3178 13.9304 LDB: ============= START OF LOAD BALANCING ============== 44798.7 LDB: TIME 44798.7 LOAD: AVG 1.51335 MAX 1.53174 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23131 LDB: TIME 44798.7 LOAD: AVG 1.51335 MAX 1.53174 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23131 LDB: ============== END OF LOAD BALANCING =============== 44798.7 SMD 3211400 -13.9533 -5.21936 -26.5855 0 0 -52.285 PRESSURE: 3211400 -11420.5 334.785 -361.007 334.785 -12569.7 19.0098 -365.196 23.3392 -13490 GPRESSURE: 3211400 342.073 103.592 -204.294 211.9 -373.917 109.376 -303.07 -32.7924 -1293.78 PRESSAVG: 3211400 835.777 105.062 31.1181 105.062 334.187 129.243 31.9141 130.673 -1125.47 GPRESSAVG: 3211400 840.629 98.3929 27.0096 106.408 337.204 133.385 34.0138 124.642 -1131.78 ENERGY: 3211400 6398.9818 12328.4072 4970.0771 257.4531 -113608.9016 1230.8570 0.9110 0.0000 35052.3265 -53369.8880 307.1067 -88422.2145 -53192.8256 309.1140 -12493.3955 -441.8734 454096.6912 14.8327 15.3494 SMD 3211500 -13.9699 -4.94426 -26.8099 0 -0 25.341 PRESSURE: 3211500 -10814.6 -145.147 1.69296 -145.147 -11904.2 -254.507 -4.1334 -239.185 -13036.5 GPRESSURE: 3211500 1173.08 -204.498 -91.3346 -184.684 444.313 -200.669 29.7703 -63.846 -902.58 PRESSAVG: 3211500 830.597 76.2628 -46.6502 76.2628 214.944 90.3793 -50.5749 102.231 -1149.93 GPRESSAVG: 3211500 825.55 84.4068 -49.2703 71.4463 214.954 82.1284 -55.0856 111.043 -1147.63 ENERGY: 3211500 6282.0456 12292.2389 5011.3485 265.8795 -113352.4291 1085.0839 0.9496 0.0000 35047.6912 -53367.1920 307.0661 -88414.8832 -53182.4723 308.1199 -11918.4105 238.2709 453767.5665 -34.7954 -35.7102 SMD 3211600 -14.3756 -5.01704 -26.5191 0 0 -76.0306 PRESSURE: 3211600 -11198.3 102.299 -97.196 102.299 -11928.3 -84.4524 -105.497 -82.1052 -13049.1 GPRESSURE: 3211600 840.826 123.478 -214.144 182.79 458.86 39.4299 -162.599 -112.784 -987.569 PRESSAVG: 3211600 756.002 74.4095 -78.2459 74.4095 307.601 28.1923 -85.3816 38.5109 -1018.36 GPRESSAVG: 3211600 769.951 60.4463 -66.5733 78.2448 311.516 29.9086 -95.9869 42.8837 -1016.33 ENERGY: 3211600 6369.3943 12314.3070 4937.6518 257.8286 -113484.4663 1183.7874 1.6633 0.0000 34902.7414 -53517.0927 305.7961 -88419.8340 -53332.4005 308.1219 -12058.5524 104.0392 453837.8216 15.0813 21.7135 SMD 3211700 -14.2945 -5.11251 -26.5066 0 0 -80.724 PRESSURE: 3211700 -11252.5 -200.55 0.687397 -200.55 -11964.8 -80.4301 -1.11256 -82.3248 -13364.4 GPRESSURE: 3211700 986.994 -107.206 17.736 -17.1649 280.212 -143.511 -112.188 60.4544 -1260.59 PRESSAVG: 3211700 844.979 60.5112 31.5907 60.5112 377.3 168.541 26.0377 167.995 -1265.88 GPRESSAVG: 3211700 841.23 68.735 20.9972 64.193 378.66 171.106 38.2515 156.34 -1265.78 ENERGY: 3211700 6326.2161 12174.5519 4925.4924 243.5303 -113585.0389 1113.3515 1.1798 0.0000 35337.4189 -53463.2980 309.6045 -88800.7169 -53275.6243 308.5182 -12193.8835 2.2063 453480.2297 -14.5329 -15.2974 SMD 3211800 -14.3442 -5.14915 -26.5662 0 0 -60.3659 PRESSURE: 3211800 -10955.1 297.704 -316.766 297.704 -11991.3 179.408 -322.948 179.118 -12663 GPRESSURE: 3211800 1331.36 139.575 -219.322 177.883 474.651 350.605 -231.835 202.538 -531.491 PRESSAVG: 3211800 727.496 94.9172 -77.695 94.9172 291.596 154.03 -83.0342 156.523 -976.712 GPRESSAVG: 3211800 728.6 96.7079 -76.2925 89.0103 287.69 149.886 -75.6036 157.937 -976.546 ENERGY: 3211800 6412.2599 12305.9960 4984.3914 262.7572 -113495.6150 1155.7579 1.0221 0.0000 34928.5153 -53444.9152 306.0219 -88373.4305 -53257.4105 307.8665 -11869.8105 424.8399 453489.4793 14.1267 13.2481 SMD 3211900 -14.3513 -5.07049 -26.501 0 0 -83.36 PRESSURE: 3211900 -11508.8 279.183 -105.614 279.183 -12680.4 27.2092 -102.186 22.4996 -13798.1 GPRESSURE: 3211900 827.913 292.809 -3.43014 139.076 -137.172 162.389 67.1799 -28.6371 -1528.77 PRESSAVG: 3211900 918.287 68.349 -158.24 68.349 239.191 140.9 -157.215 137.05 -1142.87 GPRESSAVG: 3211900 911.001 69.997 -149.858 76.292 243.243 146.202 -164.268 142.404 -1137.64 ENERGY: 3211900 6388.7777 12265.6000 4967.4083 229.5778 -113528.0017 1092.0907 0.3758 0.0000 35148.6683 -53435.5031 307.9508 -88584.1715 -53245.2287 308.3511 -12662.3999 -279.3426 454748.2975 4.8690 5.5349 SMD 3212000 -14.2448 -5.07921 -26.2988 0 0 -153.964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3212000 -11221.3 43.8551 -321.485 43.8551 -11804.9 280.881 -317.006 280.624 -13289 GPRESSURE: 3212000 1053.26 -17.2424 -107.841 114.463 303.165 119.239 -192.145 89.9392 -958.292 PRESSAVG: 3212000 795.098 141.882 -86.1791 141.882 361.71 129.679 -82.567 126.655 -1152.08 GPRESSAVG: 3212000 800.951 146.383 -92.1488 132.451 362.822 127.414 -86.9766 116.375 -1162.27 TIMING: 3212000 CPU: 44807.1, 0.022926/step Wall: 44807.1, 0.022926/step, 25.7727 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3212000 6372.0369 12299.5375 4937.9239 260.4964 -113655.8146 1239.8837 1.0033 0.0000 35134.4789 -53410.4540 307.8265 -88544.9329 -53228.8183 308.3888 -12105.0512 132.7103 454672.5439 1.5766 0.5004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3212000 WRITING COORDINATES TO DCD FILE AT STEP 3212000 WRITING COORDINATES TO RESTART FILE AT STEP 3212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3212000 FINISHED WRITING RESTART VELOCITIES SMD 3212100 -13.8385 -4.95236 -26.3304 0 0 -143.334 PRESSURE: 3212100 -11720.7 204.725 -217.693 204.725 -11415.8 211.385 -216.636 203.825 -13102.2 GPRESSURE: 3212100 820.915 68.9665 -105.138 133.266 718.982 74.9682 -71.5428 -49.9861 -1050.84 PRESSAVG: 3212100 785.166 98.3322 -138.744 98.3322 350.319 89.555 -134.531 87.4612 -1119.51 GPRESSAVG: 3212100 782.992 92.4412 -134.066 98.3719 341.778 95.033 -131.142 82.9073 -1119.8 ENERGY: 3212100 6291.8057 12185.3457 4897.3746 275.2966 -113353.0260 1063.0090 0.6476 0.0000 35214.6211 -53424.9257 308.5286 -88639.5468 -53240.6155 308.5143 -12079.5616 163.0184 455454.7697 5.3246 1.6579 SMD 3212200 -14.0746 -5.05234 -26.7006 0 0 -15.0612 PRESSURE: 3212200 -11871.4 149.608 -413.661 149.608 -12068 -290.377 -409.005 -291.726 -12973.8 GPRESSURE: 3212200 847.431 117.121 -328.936 70.5859 410.215 -125.488 -141.765 -107.635 -1024.48 PRESSAVG: 3212200 850.017 84.2286 -95.2659 84.2286 412.026 101.485 -89.7394 98.7146 -1201.09 GPRESSAVG: 3212200 852.297 77.7169 -98.8129 84.3618 410.614 97.0598 -76.5492 104.87 -1194.2 ENERGY: 3212200 6470.0470 12189.4397 4979.1225 227.4894 -113350.6850 1219.9192 0.5027 0.0000 34815.2306 -53448.9338 305.0294 -88264.1644 -53280.5739 307.8179 -12304.3988 77.7206 455914.1664 20.3174 22.9026 SMD 3212300 -14.182 -5.04463 -26.2509 0 0 -171.659 PRESSURE: 3212300 -12220.7 191.837 -68.2038 191.837 -12157.2 -288.246 -72.2891 -292.286 -13175.1 GPRESSURE: 3212300 365.836 67.7408 84.5192 116.227 117.225 71.2285 -116.784 -273.093 -1274.88 PRESSAVG: 3212300 761.756 15.9724 -79.3594 15.9724 276.095 27.8689 -78.4346 24.3362 -1153.59 GPRESSAVG: 3212300 748.052 25.046 -80.5198 19.7595 287.093 30.6958 -96.0773 33.6392 -1154.11 ENERGY: 3212300 6338.9708 12255.9551 4912.2827 257.5669 -113425.9892 1124.6106 1.2726 0.0000 35032.6850 -53502.6455 306.9346 -88535.3304 -53319.7134 307.1298 -12517.6436 -263.9413 455851.0028 -38.5805 -39.6538 SMD 3212400 -14.3053 -5.4519 -26.2806 0 0 -161.695 PRESSURE: 3212400 -11857.1 51.1876 -106.533 51.1876 -11902.3 179.42 -108.18 187.626 -14053.8 GPRESSURE: 3212400 534.376 -24.434 100.765 64.5105 74.0271 93.2536 -157.252 167.472 -1561.29 PRESSAVG: 3212400 678.861 -75.9714 -85.679 -75.9714 337.39 110.175 -91.3239 113.749 -1066.54 GPRESSAVG: 3212400 680.706 -74.9106 -86.7858 -64.1894 323.649 115.684 -85.0673 105.201 -1065.19 ENERGY: 3212400 6364.6279 12190.6409 4947.4347 238.1657 -113331.1686 942.4360 0.8818 0.0000 35179.2327 -53467.7489 308.2186 -88646.9816 -53280.9712 307.4180 -12604.3868 -317.6280 455786.0060 -16.7632 -20.2773 SMD 3212500 -14.5482 -5.46035 -26.1714 0 0 -199.972 PRESSURE: 3212500 -11550.3 109.471 200.662 109.471 -12000.9 -117.559 200.05 -103.848 -13780.2 GPRESSURE: 3212500 620.486 133.926 -75.2033 134.872 597.339 -169.236 222.75 -182.268 -1414.23 PRESSAVG: 3212500 703.837 3.95416 -34.4761 3.95416 355.966 44.6545 -35.0067 55.5374 -1110.02 GPRESSAVG: 3212500 711.9 7.20886 -35.4593 -12.624 360.812 27.6974 -29.4372 57.567 -1104.54 ENERGY: 3212500 6292.8875 12324.0852 4953.2963 248.6507 -113470.7235 1099.4159 0.8175 0.0000 35051.4963 -53500.0742 307.0994 -88551.5705 -53320.2087 307.8133 -12443.7910 -65.4684 455232.6318 -16.7382 -10.6092 SMD 3212600 -14.2643 -5.18674 -26.0036 0 0 -258.59 PRESSURE: 3212600 -11678.4 -160.366 -96.4948 -160.366 -12191.2 190.885 -93.5261 194.356 -13081.2 GPRESSURE: 3212600 568.817 -32.8159 30.0819 -58.7492 390.138 185.736 -45.2315 -9.83712 -977.418 PRESSAVG: 3212600 753.822 20.9834 24.9366 20.9834 368.313 70.6497 26.9123 76.9173 -1076.43 GPRESSAVG: 3212600 747.703 14.9168 34.7297 26.6177 377.126 79.0182 28.8563 72.2037 -1094.11 ENERGY: 3212600 6313.4587 12260.5247 4935.3834 256.1691 -113466.4600 1234.2453 1.5348 0.0000 34893.1607 -53571.9833 305.7122 -88465.1441 -53392.4246 307.2377 -12316.9777 -6.1544 455385.8950 15.2351 10.2404 SMD 3212700 -14.4679 -5.06563 -25.9854 0 0 -265.257 PRESSURE: 3212700 -11332.7 -337.238 -461.508 -337.238 -12121 380.404 -460.537 368.613 -13470.4 GPRESSURE: 3212700 1026.85 -330.824 -190.225 32.9043 579.645 242.669 -288.515 206.369 -1071.23 PRESSAVG: 3212700 761.583 38.6714 13.3532 38.6714 387.399 41.3627 13.9712 34.5049 -1180.16 GPRESSAVG: 3212700 759.549 40.2228 10.0846 44.1336 386.381 45.5556 5.38975 35.1292 -1180.69 ENERGY: 3212700 6304.1301 12391.8406 4923.2196 258.2854 -113919.9653 1447.0586 0.5274 0.0000 34994.9408 -53599.9627 306.6039 -88594.9035 -53414.1409 307.5482 -12308.0267 178.4208 454402.5883 -10.3936 -11.5867 SMD 3212800 -14.2286 -5.21772 -26.2961 0 0 -157.683 PRESSURE: 3212800 -11513.1 -457.484 -110.539 -457.484 -12400.9 22.5891 -105.125 26.6279 -13458.1 GPRESSURE: 3212800 625.417 -304.616 -44.2019 -145.615 13.5158 -111.004 -106.893 17.2046 -1343.72 PRESSAVG: 3212800 688.725 -95.2916 72.1696 -95.2916 396.9 9.48447 76.0154 6.16099 -1151.84 GPRESSAVG: 3212800 696.205 -104.835 70.9706 -90.5156 390 -0.720187 75.3023 2.17067 -1144.06 ENERGY: 3212800 6303.6423 12133.3215 4891.6536 255.0399 -113166.4889 913.3207 0.4138 0.0000 35024.7000 -53644.3971 306.8646 -88669.0971 -53456.5108 307.5122 -12457.3421 -234.9279 455388.7012 -22.0706 -19.2862 SMD 3212900 -14.0887 -4.99869 -26.0144 0 0 -255.893 PRESSURE: 3212900 -11592.2 -375.312 278.735 -375.312 -11924.5 132.132 287.414 135.909 -12770.9 GPRESSURE: 3212900 662.551 -121.255 274.259 -30.7273 585.613 127.027 337.973 43.001 -1064.45 PRESSAVG: 3212900 884.17 13.676 103.696 13.676 262.422 132.174 111.691 136.891 -986.227 GPRESSAVG: 3212900 877.108 21.7566 94.5104 3.47076 264.686 146.39 110.902 144.547 -993.036 ENERGY: 3212900 6498.5140 12159.6042 4941.5648 261.2433 -113622.5437 1402.3694 1.3058 0.0000 34837.5950 -53520.3472 305.2253 -88357.9422 -53338.8821 307.9235 -12095.8479 61.2379 454591.5359 53.4549 49.5858 SMD 3213000 -14.5472 -5.22954 -26.3368 0 0 -144.251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3213000 -11082.9 45.4545 121.41 45.4545 -12177.4 -18.4791 123.042 -8.78931 -12892.6 GPRESSURE: 3213000 1053.45 -6.83917 161.844 43.6212 433.652 -4.09853 -55.1883 -134.467 -1034.5 PRESSAVG: 3213000 762.208 -6.29199 175.804 -6.29199 300.519 -12.4361 180.07 -4.60563 -1127.5 GPRESSAVG: 3213000 772.462 -9.83553 181.423 -5.84366 299.587 -25.0579 182.01 -5.31451 -1127.75 TIMING: 3213000 CPU: 44830.1, 0.0229683/step Wall: 44830.1, 0.0229683/step, 25.8138 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3213000 6338.3964 12228.7273 4953.2137 250.2819 -113639.3722 1407.9899 0.7503 0.0000 34974.2922 -53485.7205 306.4230 -88460.0128 -53309.8433 307.7539 -12050.9653 150.8671 456152.7085 -21.5921 -18.5665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3213000 WRITING COORDINATES TO DCD FILE AT STEP 3213000 WRITING COORDINATES TO RESTART FILE AT STEP 3213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3213000 FINISHED WRITING RESTART VELOCITIES SMD 3213100 -14.2972 -5.29646 -26.0488 0 0 -244.637 PRESSURE: 3213100 -10716.7 118.887 220.554 118.887 -12422.2 256.828 226.263 263.504 -12858.9 GPRESSURE: 3213100 1063.25 240.475 158.178 15.4478 45.8606 332.824 136.181 197.77 -794.252 PRESSAVG: 3213100 832.085 3.23464 50.9401 3.23464 214.672 24.4344 54.1862 31.5751 -1119.16 GPRESSAVG: 3213100 835.175 19.2427 53.1281 -2.21597 215.088 36.3337 41.1172 24.7965 -1115.58 ENERGY: 3213100 6444.0546 12292.6196 4974.1462 246.7674 -113787.3402 1434.1364 0.6434 0.0000 34865.3195 -53529.6532 305.4682 -88394.9727 -53353.0586 307.3474 -11999.2701 104.9511 456182.2272 -24.1342 -21.7718 SMD 3213200 -13.9873 -5.32708 -26.3723 0 0 -132.612 PRESSURE: 3213200 -11887.1 139.464 57.2305 139.464 -12663.9 68.4365 65.465 69.2049 -13298.3 GPRESSURE: 3213200 223.061 242.078 -8.47597 215.683 -227.194 113.822 -6.74535 -188.363 -1341.09 PRESSAVG: 3213200 944.102 -24.5533 88.3597 -24.5533 156.374 36.782 96.6687 45.647 -980.618 GPRESSAVG: 3213200 941.525 -35.9449 84.5878 -23.535 150.812 31.9179 110.359 59.8955 -974.986 ENERGY: 3213200 6417.6357 12204.4107 4933.6848 250.0247 -113584.3435 1185.7561 0.7968 0.0000 35111.2330 -53480.8018 307.6228 -88592.0347 -53296.8634 307.9754 -12616.4433 -448.4082 454987.4511 39.9529 39.1169 SMD 3213300 -13.9743 -5.69695 -26.3817 0 0 -129.67 PRESSURE: 3213300 -11494.3 -462.665 199.771 -462.665 -12560.8 99.8516 213.474 105.001 -13428.3 GPRESSURE: 3213300 877.896 -189.336 145.083 -133.123 182.376 30.0125 109.712 29.1464 -1207.98 PRESSAVG: 3213300 849.876 37.2641 80.6159 37.2641 181.773 -55.0488 91.828 -50.4149 -1060.72 GPRESSAVG: 3213300 848.138 31.2764 80.0948 40.9884 189.07 -55.8685 88.8912 -50.9216 -1056.82 ENERGY: 3213300 6308.6234 12124.9306 5000.7067 253.9289 -113736.6228 1301.4216 1.4131 0.0000 35277.3030 -53468.2955 309.0778 -88745.5986 -53277.7286 308.6228 -12494.4492 -49.2353 454619.5314 -9.6916 -6.5388 SMD 3213400 -14.3737 -5.7543 -26.1825 0 0 -199.231 PRESSURE: 3213400 -10950.3 -80.1551 -1.78806 -80.1551 -12070 223.738 6.21454 233.828 -12732.9 GPRESSURE: 3213400 1475.06 -75.6757 130.563 156.621 395.059 139.592 128.342 244.566 -797.466 PRESSAVG: 3213400 852.809 -28.915 43.9541 -28.915 180.447 80.9578 54.425 86.7324 -1026.65 GPRESSAVG: 3213400 849.12 -28.3539 39.8183 -33.0364 189.067 77.2047 48.4499 76.8834 -1035.99 ENERGY: 3213400 6322.6112 12102.3557 4931.2019 241.7212 -113854.1477 1458.2779 1.4667 0.0000 35335.3636 -53461.1494 309.5865 -88796.5130 -53274.2093 307.6251 -11917.7229 357.5494 454740.5537 2.2009 0.7315 SMD 3213500 -14.2143 -5.42002 -26.3456 0 0 -142.927 PRESSURE: 3213500 -11687.6 -209.285 -32.2267 -209.285 -12848.7 -61.1149 -22.8619 -45.8039 -13502.3 GPRESSURE: 3213500 592.309 -59.7034 158.155 -212.938 -345.354 -61.3201 74.5826 -145.311 -1502.05 PRESSAVG: 3213500 951.365 -17.4885 88.8601 -17.4885 105.418 86.6669 98.659 102.148 -1028.55 GPRESSAVG: 3213500 948.39 -12.0018 93.4377 -10.133 100.288 80.679 104.575 92.7169 -1027.62 ENERGY: 3213500 6364.5477 12144.6440 4890.9380 230.4253 -113547.8826 1160.7413 3.7438 0.0000 35251.4376 -53501.4049 308.8512 -88752.8425 -53315.7547 308.1938 -12679.5394 -418.3646 456153.6655 9.4124 7.0190 SMD 3213600 -14.4335 -5.10643 -26.1726 0 0 -203.367 PRESSURE: 3213600 -10954.7 -24.1325 -213.109 -24.1325 -12196.1 -204.575 -208.047 -193.538 -13221 GPRESSURE: 3213600 1077.9 26.8464 -197.529 101.125 365.079 -32.1012 -15.6212 -283.345 -746.03 PRESSAVG: 3213600 917.983 -53.6192 103.011 -53.6192 115.85 -7.5754 109.475 5.30401 -1018.73 GPRESSAVG: 3213600 919.905 -54.8609 102.911 -52.0226 111.479 2.88216 105.09 17.8369 -1013.92 ENERGY: 3213600 6414.1941 12063.9490 4921.3022 250.0712 -113571.9342 1231.9337 1.6458 0.0000 35123.9676 -53564.8706 307.7344 -88688.8382 -53380.8196 307.4544 -12123.9445 232.3165 455102.6209 5.0327 5.8211 SMD 3213700 -14.7621 -5.46365 -26.6152 0 0 -49.9724 PRESSURE: 3213700 -11136 -296.142 205.052 -296.142 -12370.1 345.533 207.118 355.084 -13214 GPRESSURE: 3213700 892.378 117.665 290.231 -55.5623 38.2877 273.9 245.788 236.121 -965.154 PRESSAVG: 3213700 900.906 -31.7417 -6.28298 -31.7417 182.044 55.0349 -4.25677 65.5567 -960.817 GPRESSAVG: 3213700 901.189 -35.3235 -3.37927 -31.8397 179.042 54.6433 2.60942 64.7671 -957.532 ENERGY: 3213700 6426.0065 12240.2315 4930.2213 240.4258 -113457.5229 1106.1165 1.7281 0.0000 34942.9635 -53569.8298 306.1485 -88512.7933 -53384.1837 307.2137 -12240.0597 -11.4963 455412.3575 40.7110 40.8996 SMD 3213800 -14.343 -5.71936 -25.8218 0 0 -325.93 PRESSURE: 3213800 -10982.1 -204.877 -19.8462 -204.877 -11930.6 141.846 -11.8617 152.784 -13015.1 GPRESSURE: 3213800 1383.12 152.031 86.9745 78.2892 377.112 44.5273 83.8433 146.038 -782.252 PRESSAVG: 3213800 852.597 -84.4069 88.8026 -84.4069 132.229 23.4973 96.3455 33.6222 -1002.2 GPRESSAVG: 3213800 853.183 -86.6568 77.12 -81.4486 132.183 19.4651 100.637 18.8445 -1004.01 ENERGY: 3213800 6361.1975 12254.4239 4932.6413 242.3374 -113534.2408 1388.7479 2.0417 0.0000 34731.5472 -53621.3039 304.2962 -88352.8511 -53431.0958 307.6430 -11975.9407 325.9949 454101.8076 -5.7898 -6.2142 SMD 3213900 -14.1425 -5.48012 -26.2375 0 0 -181.86 PRESSURE: 3213900 -11628.3 -182.814 -51.153 -182.814 -12212.4 -274.267 -46.5171 -258.212 -13369.5 GPRESSURE: 3213900 510.276 -82.3285 82.2308 -134.115 78.6767 -170.979 -21.0518 28.7108 -1314.31 PRESSAVG: 3213900 931.71 -101.7 69.7044 -101.7 144.384 6.99173 77.6513 18.2248 -1047 GPRESSAVG: 3213900 938.15 -95.6763 82.0715 -108.155 148.289 7.05556 62.3848 33.584 -1049.84 ENERGY: 3213900 6348.6383 12233.9153 4890.4260 249.5749 -113431.3278 1100.2946 1.9637 0.0000 35045.2221 -53561.2929 307.0444 -88606.5150 -53382.7366 307.1919 -12403.4052 -241.7866 455102.5653 9.6971 12.2011 SMD 3214000 -14.5012 -5.68512 -26.1243 0 0 -221.527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3214000 -11330.9 -133.41 -217.209 -133.41 -12442.6 193.932 -211.707 200.418 -13556.5 GPRESSURE: 3214000 617.403 7.80582 -341.043 -73.6153 -19.5803 32.2108 -42.9436 82.3564 -1609.43 PRESSAVG: 3214000 829.724 -16.3527 97.2974 -16.3527 210.535 102.965 100.481 113.219 -988.71 GPRESSAVG: 3214000 822.802 -22.7577 100.942 -11.4792 217.104 103.253 108.832 104.682 -987.277 TIMING: 3214000 CPU: 44853, 0.0228862/step Wall: 44853, 0.0228862/step, 25.7152 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3214000 6405.5532 12117.8554 4958.1736 238.3020 -113266.2448 1071.1117 1.5426 0.0000 34918.5353 -53555.1710 305.9345 -88473.7063 -53367.5111 307.7087 -12443.3516 -337.2037 455378.5976 17.1829 17.5432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3214000 WRITING COORDINATES TO DCD FILE AT STEP 3214000 WRITING COORDINATES TO RESTART FILE AT STEP 3214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3214000 FINISHED WRITING RESTART VELOCITIES SMD 3214100 -14.6016 -5.61197 -25.9882 0 0 -269.159 PRESSURE: 3214100 -11505.4 -42.7664 -292.963 -42.7664 -12358.6 356.847 -279.606 367.771 -12854 GPRESSURE: 3214100 875.73 -23.0771 -76.632 12.5295 76.5714 157.799 -180.564 123.565 -731.811 PRESSAVG: 3214100 894.764 -16.59 -46.7539 -16.59 165.407 12.5937 -38.0324 20.9814 -1066.8 GPRESSAVG: 3214100 903.492 -7.80168 -50.4076 -27.776 163.658 -3.29123 -48.1251 25.6697 -1070.45 ENERGY: 3214100 6344.9277 12182.6475 4887.7969 252.9093 -113490.7132 1238.2414 3.2246 0.0000 34997.2858 -53583.6800 306.6245 -88580.9658 -53398.6793 306.7195 -12239.3155 73.4971 455048.3725 -2.2114 -1.0992 SMD 3214200 -14.8682 -5.42731 -26.179 0 0 -203.215 PRESSURE: 3214200 -11474 -117.75 121.598 -117.75 -12069.8 566.038 133.828 579.154 -13396.2 GPRESSURE: 3214200 854.369 -109.204 216.451 -137.812 466.925 487.826 175.435 308.169 -880.61 PRESSAVG: 3214200 746.141 53.8284 -20.951 53.8284 210.399 156.203 -6.43583 169.682 -955.257 GPRESSAVG: 3214200 741.526 54.066 -23.0583 63.7856 210.734 168.181 1.03611 169.806 -951.778 ENERGY: 3214200 6343.9052 12265.0330 4904.9968 265.7003 -113398.1741 1147.0023 1.4368 0.0000 34902.7818 -53567.3179 305.7965 -88470.0997 -53379.6951 306.8406 -12313.3519 146.8945 454829.7353 0.4275 0.1606 SMD 3214300 -14.2869 -5.14202 -26.179 0 0 -203.574 PRESSURE: 3214300 -11864.8 -24.1328 -164.368 -24.1328 -12481.2 -27.7527 -157.77 -21.904 -13159.9 GPRESSURE: 3214300 300.033 -24.3022 -183.982 32.3631 156.616 -22.0874 -20.1637 -82.0115 -895.935 PRESSAVG: 3214300 830.916 2.0326 -22.4244 2.0326 213.831 95.8052 -14.2098 103.391 -1021.16 GPRESSAVG: 3214300 826.192 -6.65065 -17.8289 3.93767 211.882 104.296 -13.4158 103.549 -1026.35 ENERGY: 3214300 6360.9412 12270.8710 4959.9232 239.4968 -113773.7268 1379.8853 0.9379 0.0000 34942.0530 -53619.6184 306.1405 -88561.6714 -53433.6870 307.5784 -12501.9505 -146.4287 454640.6984 7.8636 3.9072 SMD 3214400 -14.6558 -5.04437 -26.3898 0 0 -130.69 PRESSURE: 3214400 -11420.8 -2.91094 121.087 -2.91094 -12413.8 -65.6208 116.349 -54.8854 -13984.4 GPRESSURE: 3214400 513.649 -11.0147 130.252 311.654 94.198 21.2755 38.4439 -58.292 -1548.98 PRESSAVG: 3214400 806.537 -20.073 -45.1061 -20.073 268.668 129.33 -43.9301 135.573 -983.621 GPRESSAVG: 3214400 811.411 -16.8217 -50.1986 -28.0614 267.574 127.425 -48.7902 136.552 -985.712 ENERGY: 3214400 6392.5453 12151.6398 4921.2720 264.5038 -113221.3594 986.7859 2.2718 0.0000 34857.0127 -53645.3280 305.3955 -88502.3407 -53462.1014 306.2599 -12606.3623 -313.7108 456522.2157 30.5279 31.0910 SMD 3214500 -14.5443 -5.00578 -26.3964 0 0 -128.758 PRESSURE: 3214500 -10959.8 446.859 -175.719 446.859 -12228.1 388.797 -176.909 397.891 -13114.7 GPRESSURE: 3214500 830.302 254.811 -121.024 237.018 163.155 390.382 76.5065 163.709 -1204.98 PRESSAVG: 3214500 788.77 104.281 27.4269 104.281 108.864 100.208 22.5487 106.334 -948.846 GPRESSAVG: 3214500 785.156 109.333 28.3354 107.873 109.664 102.086 32.3096 102.74 -940.124 ENERGY: 3214500 6382.6089 12200.3508 4960.7165 270.8849 -113373.5349 1026.0708 0.9344 0.0000 35017.7278 -53514.2407 306.8036 -88531.9685 -53335.1028 307.1061 -12100.8621 -70.5083 455831.6280 -17.0706 -15.1015 SMD 3214600 -14.5784 -5.03438 -26.1049 0 0 -230.37 PRESSURE: 3214600 -10743.9 218.695 -127.228 218.695 -11876 501.897 -124.673 510.792 -12922.9 GPRESSURE: 3214600 1157.06 128.468 38.4604 204.405 476.813 188.745 -215.655 372.818 -1134.77 PRESSAVG: 3214600 856.992 179.093 -3.57636 179.093 148.576 79.2953 -1.39561 87.2404 -1011.76 GPRESSAVG: 3214600 852.87 163.157 -5.63689 179.204 147.493 69.0168 0.211058 81.2665 -1011.98 ENERGY: 3214600 6299.5764 12131.4170 4955.5599 249.7996 -113615.2280 1319.7666 1.4478 0.0000 35105.4121 -53552.2487 307.5718 -88657.6608 -53360.6241 307.5297 -11847.5936 166.3677 455954.3341 -2.0639 -3.8727 SMD 3214700 -14.2897 -5.24599 -26.2189 0 0 -191.115 PRESSURE: 3214700 -11594.3 -99.1896 59.6545 -99.1896 -12349.4 -25.95 57.0059 -16.6329 -12943.6 GPRESSURE: 3214700 638.298 -219.4 -90.3184 -101.307 163.434 -68.07 237.505 161.566 -1123.65 PRESSAVG: 3214700 765.428 6.88363 -46.0742 6.88363 274.278 97.5166 -44.6546 104.658 -1005.02 GPRESSAVG: 3214700 776.604 24.7458 -43.5669 4.93847 278.485 107.759 -62.6795 111.567 -1011.95 ENERGY: 3214700 6354.1737 12219.3016 5003.0520 244.4428 -113587.2804 1134.7924 1.6470 0.0000 35165.1610 -53464.7100 308.0953 -88629.8710 -53273.0961 308.1281 -12295.7574 -107.3063 455531.5078 11.5620 14.3781 SMD 3214800 -14.6093 -5.48126 -25.7883 0 0 -341.036 PRESSURE: 3214800 -11352.8 100.307 -456.635 100.307 -12448.2 50.1048 -455.286 55.8691 -13059.5 GPRESSURE: 3214800 634.338 28.5884 -353.307 211.675 72.3031 -29.6274 -187.93 -16.6292 -1045.09 PRESSAVG: 3214800 738.187 26.5608 -24.1125 26.5608 271.405 90.2642 -24.5923 99.298 -1019.41 GPRESSAVG: 3214800 740.009 22.909 -16.6042 26.6189 266.507 83.8965 -8.44194 100.923 -1017.35 ENERGY: 3214800 6404.8389 12247.9504 4914.4020 251.4170 -113447.4623 1047.1483 2.0481 0.0000 35126.0227 -53453.6348 307.7524 -88579.6575 -53265.6464 308.1909 -12286.8326 -112.8168 455612.5864 -3.2721 -3.6114 SMD 3214900 -14.0348 -5.54333 -25.5084 0 0 -438.632 PRESSURE: 3214900 -10911.1 59.7021 -193.322 59.7021 -12196.6 130.342 -194.775 139.114 -12946.5 GPRESSURE: 3214900 1132.85 -7.02407 -216.677 -13.4909 272.323 94.0893 -130.391 207.865 -766.834 PRESSAVG: 3214900 685.682 91.9442 60.3066 91.9442 181.43 84.2247 59.2407 89.4484 -942.74 GPRESSAVG: 3214900 680.034 91.2078 50.8801 86.0916 181.204 82.1414 54.1885 92.9119 -939.768 ENERGY: 3214900 6352.9162 12301.9461 4971.8459 246.2819 -113247.3066 936.5092 2.1001 0.0000 35032.9001 -53402.8071 306.9365 -88435.7072 -53212.6050 308.0485 -12018.0501 212.7805 455583.9260 -25.2095 -26.1768 SMD 3215000 -14.3313 -5.1721 -26.089 0 0 -237.273 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3215000 -11968 14.9182 148.911 14.9182 -12143.9 201.19 147.888 217.815 -13108.6 GPRESSURE: 3215000 623.548 -27.4911 104.002 -9.17164 311.624 192.776 257.785 41.0851 -904.51 PRESSAVG: 3215000 619.89 63.399 73.2133 63.399 264.09 -8.04854 71.774 5.37799 -953.09 GPRESSAVG: 3215000 622.201 60.6492 66.716 71.636 267.893 -10.5531 69.5643 -1.52794 -953.562 TIMING: 3215000 CPU: 44875.9, 0.0229227/step Wall: 44875.9, 0.0229227/step, 25.7499 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3215000 6316.2860 12226.7035 4922.0940 241.4108 -113556.2399 1164.5876 1.8258 0.0000 35287.8606 -53395.4717 309.1703 -88683.3323 -53209.3324 308.2550 -12406.8425 10.2208 455766.9453 -23.0365 -21.1563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3215000 WRITING COORDINATES TO DCD FILE AT STEP 3215000 WRITING COORDINATES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART VELOCITIES SMD 3215100 -14.3414 -4.99494 -25.7959 0 0 -339.436 PRESSURE: 3215100 -12333.8 -129.994 -171.178 -129.994 -12473.4 -129.929 -171.33 -116.233 -13474.7 GPRESSURE: 3215100 -93.4815 -254.813 -64.4313 4.77789 -78.5981 -232.656 -71.9286 138.636 -1349.46 PRESSAVG: 3215100 659.076 -20.2844 102.565 -20.2844 257.542 71.4097 102.464 87.249 -943.399 GPRESSAVG: 3215100 660.952 -17.13 112.991 -33.9233 255.125 78.5813 110.951 91.4292 -946.768 ENERGY: 3215100 6332.8003 12340.1418 4937.0984 260.0943 -113340.2077 931.3463 2.2368 0.0000 35183.6524 -53352.8376 308.2573 -88536.4899 -53166.7763 308.4548 -12760.6316 -507.1810 455684.6245 -8.9270 -10.2302 SMD 3215200 -14.2824 -5.04282 -25.9474 0 0 -287.147 PRESSURE: 3215200 -11679.8 -111.358 351.384 -111.358 -12298.3 -133.221 354.385 -121.971 -13229.6 GPRESSURE: 3215200 509.202 -60.8114 235.737 82.3489 184.091 -61.9728 171.75 170.657 -1168.53 PRESSAVG: 3215200 720.007 52.4895 49.2204 52.4895 250.825 99.1435 49.8729 110.308 -937.382 GPRESSAVG: 3215200 708.614 44.4081 35.7064 71.0246 253.094 99.0209 48.1534 107.915 -937.151 ENERGY: 3215200 6389.6332 12422.7198 4970.6419 251.1731 -113555.7012 1187.1040 3.0239 0.0000 34994.4268 -53336.9786 306.5994 -88331.4054 -53156.6873 308.9922 -12402.5451 -158.4131 455483.5505 11.1502 8.1860 LDB: ============= START OF LOAD BALANCING ============== 44888.1 LDB: ============== END OF LOAD BALANCING =============== 44888.1 SMD 3215300 -14.227 -5.29813 -25.5908 0 0 -411.385 PRESSURE: 3215300 -11256.1 262.114 -112.803 262.114 -12314.3 -122.221 -110.034 -118.776 -13315.3 GPRESSURE: 3215300 1022.46 142.964 -53.6235 -9.72106 330.963 -91.5511 -243.311 -54.8932 -1084.03 PRESSAVG: 3215300 750.65 -9.65219 65.6127 -9.65219 214.002 -19.8932 69.4639 -8.84744 -1025.4 GPRESSAVG: 3215300 760.29 -7.78633 64.7043 -22.659 210.888 -17.9589 65.6476 -4.28578 -1019.42 ENERGY: 3215300 6380.7287 12171.0101 5001.8558 241.7338 -113602.6232 1235.9570 2.6917 0.0000 35213.6954 -53354.9506 308.5205 -88568.6460 -53167.8386 308.1578 -12295.2479 89.7982 455477.5220 -20.2493 -16.0796 LDB: ============= START OF LOAD BALANCING ============== 44890.4 LDB: TIME 44890.4 LOAD: AVG 1.51245 MAX 1.54261 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22755 LDB: TIME 44890.4 LOAD: AVG 1.51245 MAX 1.54261 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22755 LDB: ============== END OF LOAD BALANCING =============== 44890.4 SMD 3215400 -13.9423 -5.02774 -25.743 0 0 -358.845 PRESSURE: 3215400 -11773 146.115 -223.364 146.115 -11605.5 92.2797 -219.812 93.6736 -12885.2 GPRESSURE: 3215400 449.076 -22.8525 -61.913 112.346 356.247 -45.1056 -129.115 207.251 -1019.08 PRESSAVG: 3215400 762.201 -53.2133 93.0227 -53.2133 280.87 49.5377 98.4123 51.9155 -851.065 GPRESSAVG: 3215400 758.065 -52.255 94.0724 -54.1077 279.02 49.9464 94.8182 48.5477 -860.114 ENERGY: 3215400 6416.1619 12164.5892 4951.5792 243.5128 -113332.4507 1097.3390 1.4756 0.0000 35258.3402 -53199.4528 308.9116 -88457.7930 -53016.5366 308.8256 -12087.9051 -71.2517 456087.6716 64.0017 58.9904 SMD 3215500 -13.9422 -4.69702 -26.1146 0 0 -230.129 PRESSURE: 3215500 -11438.4 -399.496 388.696 -399.496 -12116.5 119.73 383.653 124.521 -13168.1 GPRESSURE: 3215500 1050.89 -92.2109 149.551 -223.745 182.202 7.25926 225.066 108.373 -777.746 PRESSAVG: 3215500 752.726 -31.0138 100.094 -31.0138 215.023 108.854 98.0921 111.358 -1077.84 GPRESSAVG: 3215500 750.774 -27.8329 118.292 -20.2384 212.527 98.8619 90.2121 116.59 -1070.83 ENERGY: 3215500 6315.0079 12387.0637 4954.0449 238.3057 -113530.6863 1296.6229 0.9378 0.0000 35101.4997 -53237.2036 307.5375 -88338.7033 -53056.3825 308.7432 -12241.0070 151.7807 455723.4103 -36.6954 -35.8444 SMD 3215600 -14.0776 -5.07559 -25.9358 0 0 -292.569 PRESSURE: 3215600 -11894.1 -32.4001 166.914 -32.4001 -11975 465.069 160.85 471.122 -12986 GPRESSURE: 3215600 495.459 81.383 32.345 -15.8721 178.244 227.76 -26.2447 179.522 -851.814 PRESSAVG: 3215600 704.939 75.5816 3.94904 75.5816 289.892 83.6673 -1.5803 87.9118 -1001.38 GPRESSAVG: 3215600 710.322 69.2847 -11.3179 73.1486 293.779 91.4777 5.75625 91.2673 -1004.45 ENERGY: 3215600 6383.1463 12245.4849 4989.5037 272.0399 -113357.6473 1177.7564 1.7086 0.0000 35099.0112 -53188.9963 307.5157 -88288.0075 -53002.1303 308.6464 -12285.0260 -59.3704 457137.1377 -2.1845 -0.1176 SMD 3215700 -13.6919 -5.25101 -25.8279 0 0 -330.421 PRESSURE: 3215700 -11642.9 -202.431 -129.784 -202.431 -12216.3 40.8392 -137.459 41.9424 -13069.8 GPRESSURE: 3215700 468.987 -80.6194 -60.61 -67.4712 -39.4287 98.0524 30.0959 -67.6105 -1172.5 PRESSAVG: 3215700 710.017 69.8731 17.4231 69.8731 247.671 56.0043 10.6002 59.44 -909.225 GPRESSAVG: 3215700 706.418 73.1891 20.6206 68.2429 248.975 60.6904 12.6357 53.8519 -911.406 ENERGY: 3215700 6424.3901 12198.8903 4973.6555 248.3418 -113281.9098 1113.4716 1.4216 0.0000 35120.9519 -53200.7871 307.7079 -88321.7390 -53010.9047 308.0696 -12309.6836 -247.6485 457591.6085 16.1544 14.6625 SMD 3215800 -13.6796 -5.56657 -26.0856 0 0 -241.228 PRESSURE: 3215800 -11241.3 -252.137 -199.493 -252.137 -11765.1 -87.0881 -201.12 -85.3555 -13535.9 GPRESSURE: 3215800 656.796 -162.829 -148.191 -163.257 469.844 -153.186 -115.478 94.6874 -1225.99 PRESSAVG: 3215800 667.5 20.1749 9.1059 20.1749 282.582 33.9206 5.55284 36.5596 -909.791 GPRESSAVG: 3215800 665.224 17.8458 13.7933 20.9849 275.466 27.2951 7.73137 31.103 -908.019 ENERGY: 3215800 6403.4359 12264.8372 4926.0700 269.3957 -113443.8984 1245.7774 0.9043 0.0000 35113.5793 -53219.8986 307.6433 -88333.4779 -53033.9089 308.0068 -12180.7867 -33.1166 456112.1624 13.4301 10.8902 SMD 3215900 -13.99 -5.64183 -25.9631 0 0 -284.133 PRESSURE: 3215900 -11357.5 -102.606 32.9912 -102.606 -11714.8 -116.332 41.9537 -108.078 -13578.4 GPRESSURE: 3215900 631.989 -45.7548 40.9542 -2.27718 282.636 95.2748 39.4125 -92.413 -1402.03 PRESSAVG: 3215900 663.171 62.7507 96.8776 62.7507 442.467 -36.8455 102.224 -30.8041 -1069.71 GPRESSAVG: 3215900 666.687 63.5385 98.695 62.8454 451.891 -37.6613 95.9842 -20.3275 -1067.82 ENERGY: 3215900 6343.2674 12230.8373 4979.0480 249.1252 -113086.0866 1008.1246 1.5610 0.0000 35039.6045 -53234.5186 306.9952 -88274.1231 -53047.9170 308.2069 -12216.9027 -162.4681 456447.7522 11.9755 16.9200 SMD 3216000 -13.6535 -5.71507 -26.0787 0 0 -244.307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3216000 -11172 -17.0951 104.933 -17.0951 -11789.7 -11.549 109.557 -10.7063 -13532.6 GPRESSURE: 3216000 784.046 -31.4574 133.668 -226.797 297.932 -64.4861 -85.0261 -13.381 -1250.76 PRESSAVG: 3216000 689.035 15.4953 77.0675 15.4953 414.894 -67.4586 84.761 -61.7659 -1213.84 GPRESSAVG: 3216000 688.436 18.1824 72.9362 19.6149 411.092 -64.6861 87.9996 -61.5913 -1216.03 TIMING: 3216000 CPU: 44898.8, 0.0229314/step Wall: 44898.8, 0.0229314/step, 25.7533 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3216000 6212.9765 12395.6660 5026.0041 247.9475 -113780.6439 1352.6505 1.4066 0.0000 35198.3148 -53345.6778 308.3857 -88543.9926 -53155.9247 308.0243 -12164.7454 -56.2592 455971.7962 -36.6385 -38.8357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3216000 WRITING COORDINATES TO DCD FILE AT STEP 3216000 WRITING COORDINATES TO RESTART FILE AT STEP 3216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3216000 FINISHED WRITING RESTART VELOCITIES SMD 3216100 -13.6541 -5.51562 -25.9373 0 0 -293.808 PRESSURE: 3216100 -11001.4 -219.797 -33.2384 -219.797 -11695.8 91.6563 -33.0833 88.3606 -13386.6 GPRESSURE: 3216100 1349.08 -117.407 -64.5455 -163.694 677.284 81.4828 36.9306 54.8375 -779.7 PRESSAVG: 3216100 794.961 48.61 87.0609 48.61 466.289 23.4587 89.5984 22.0053 -1212.38 GPRESSAVG: 3216100 790.475 51.0386 85.896 48.7545 466.727 21.6762 92.4834 23.2226 -1207.39 ENERGY: 3216100 6448.1621 12196.7962 5003.2769 243.0797 -113657.6314 1465.2412 0.7693 0.0000 34877.2873 -53423.0186 305.5731 -88300.3059 -53243.4050 307.9791 -12027.9475 415.5556 456745.8337 16.2906 16.6044 SMD 3216200 -14.1099 -5.73584 -25.9424 0 0 -292.374 PRESSURE: 3216200 -12172.4 65.0085 283.19 65.0085 -11809.3 54.0083 287.293 47.8214 -13776 GPRESSURE: 3216200 429.834 139.54 88.7872 9.48255 382.225 124.959 -93.8445 193.662 -1560.15 PRESSAVG: 3216200 631.119 -93.4219 -103.25 -93.4219 392.72 49.5483 -101.578 42.9844 -1088.81 GPRESSAVG: 3216200 634.431 -92.8088 -95.7689 -101.681 392.431 46.6528 -105.753 41.0785 -1087.94 ENERGY: 3216200 6343.1559 12223.2871 4984.6169 254.4658 -113833.7710 1402.4107 1.5210 0.0000 35101.6104 -53522.7032 307.5385 -88624.3136 -53335.9722 307.5739 -12585.8942 -249.3624 456804.9961 -21.6583 -20.3581 SMD 3216300 -14.2271 -5.34599 -25.9122 0 0 -303.212 PRESSURE: 3216300 -11409.1 207.173 -29.9848 207.173 -11092.2 127.945 -20.225 117.59 -13405.6 GPRESSURE: 3216300 920.288 239.702 -3.32582 234.23 770.372 116.548 -70.0281 222.756 -1016.59 PRESSAVG: 3216300 637.878 91.6781 92.0013 91.6781 439.78 66.0903 101.165 59.9553 -1070.9 GPRESSAVG: 3216300 637.074 83.7188 87.3952 93.8827 428.282 75.7191 92.7192 54.2536 -1067.84 ENERGY: 3216300 6355.5231 12186.1113 4992.5981 234.7869 -113964.2573 1471.4727 2.2996 0.0000 35188.9731 -53532.4924 308.3039 -88721.4656 -53349.1598 307.9736 -11968.9981 224.6895 456047.1979 2.2528 -0.8293 SMD 3216400 -13.6949 -5.60508 -25.6571 0 0 -392.192 PRESSURE: 3216400 -11615.8 68.0413 92.8286 68.0413 -11626.8 436.525 106.128 428.106 -13339.1 GPRESSURE: 3216400 753.779 66.2488 69.2261 147.878 197.136 446.975 150.475 247.706 -1085.34 PRESSAVG: 3216400 780.474 46.4468 88.4045 46.4468 446.066 77.4024 100.03 67.4644 -1145.27 GPRESSAVG: 3216400 782.633 48.9756 80.9554 51.1327 449.71 73.0537 103.975 78.5451 -1149.69 ENERGY: 3216400 6310.4904 12280.6193 4969.5783 247.6850 -113904.9805 1484.6192 1.5234 0.0000 35021.8001 -53588.6648 306.8392 -88610.4649 -53402.1089 308.1567 -12193.9242 -44.8073 456553.8644 27.0886 27.5516 SMD 3216500 -13.5019 -5.50561 -26.2422 0 0 -189.271 PRESSURE: 3216500 -11695.6 -164.395 115.258 -164.395 -11200.8 -165.701 130.584 -172.959 -13565.4 GPRESSURE: 3216500 426.61 -109.406 126.65 -170.982 583.792 -121.296 219.524 -96.9971 -1238.12 PRESSAVG: 3216500 779.985 30.7403 -61.8995 30.7403 288.876 11.1819 -47.8139 -0.121134 -1117.92 GPRESSAVG: 3216500 774.011 37.5627 -55.2137 29.1821 306.168 13.8739 -46.0763 -19.8689 -1119.92 ENERGY: 3216500 6263.7530 12246.5643 4964.2828 264.6158 -113528.5896 1317.3011 2.0901 0.0000 34890.2155 -53579.7669 305.6864 -88469.9825 -53396.4589 307.4184 -12153.9568 -75.9048 457211.0850 -16.3529 -13.2480 SMD 3216600 -14.2445 -5.71755 -25.9727 0 0 -283.231 PRESSURE: 3216600 -11695.9 22.7436 -245.278 22.7436 -11784.8 -183.978 -235.412 -193.248 -12994.5 GPRESSURE: 3216600 896.144 -374.247 -66.2298 -77.2317 398.475 -95.3417 -101.275 -107.824 -600.619 PRESSAVG: 3216600 838.58 66.3696 -32.5577 66.3696 430.343 22.5269 -20.1105 16.5974 -1159.45 GPRESSAVG: 3216600 845.106 55.3761 -27.2266 60.6774 424.152 25.4941 -18.6234 24.5819 -1167.44 ENERGY: 3216600 6355.3302 12221.2817 4985.2177 244.6010 -113501.6993 1203.0082 2.3098 0.0000 34916.8814 -53573.0693 305.9200 -88489.9506 -53393.4234 307.0522 -12158.4116 231.3333 455962.3744 36.4921 33.9394 SMD 3216700 -14.3752 -5.59001 -25.8572 0 0 -323.707 PRESSURE: 3216700 -11929.3 47.4541 -291.301 47.4541 -12061.1 211.623 -279.228 207.462 -13572.3 GPRESSURE: 3216700 747.25 -128.479 -81.3813 -190.103 364.804 72.8107 -125.805 59.9674 -1054.63 PRESSAVG: 3216700 787.436 89.4165 -41.8566 89.4165 458.317 88.6787 -30.4703 78.0274 -1207.6 GPRESSAVG: 3216700 787.509 102.019 -48.3885 86.7681 454.274 75.6648 -31.4343 84.6644 -1202.26 ENERGY: 3216700 6255.6176 12097.2231 4983.8862 248.4394 -113682.3887 1383.2006 1.7619 0.0000 35091.1455 -53621.1145 307.4468 -88712.2600 -53433.9234 306.9962 -12520.8913 19.1404 455533.8253 12.7176 13.1751 SMD 3216800 -14.003 -5.36106 -26.0981 0 0 -240.37 PRESSURE: 3216800 -12118.2 370.66 212.187 370.66 -11968.9 9.62674 223.132 12.6836 -13355.4 GPRESSURE: 3216800 271.89 181.672 353.899 123.717 225.942 82.4481 206.142 57.4407 -1323.46 PRESSAVG: 3216800 646.151 128.531 -92.6565 128.531 420.282 27.8516 -81.7845 28.0621 -1141.58 GPRESSAVG: 3216800 643.499 124.455 -93.2621 137.757 414.697 42.7433 -92.9614 26.1878 -1146.1 ENERGY: 3216800 6283.2327 11951.4163 5002.3894 242.3081 -113237.9741 1055.3071 0.8952 0.0000 35068.3645 -53634.0607 307.2472 -88702.4252 -53446.5015 307.1937 -12480.8095 -275.2094 456432.8046 -25.0502 -29.3018 SMD 3216900 -14.8239 -5.21351 -26.0535 0 0 -256.197 PRESSURE: 3216900 -11262.3 256.872 -110.713 256.872 -11008.8 151.291 -107.201 159.523 -12530.8 GPRESSURE: 3216900 972.498 168.47 -200.385 40.4447 1131.47 267.333 58.7252 178.863 -379.667 PRESSAVG: 3216900 617.291 36.7866 -15.1589 36.7866 462.931 9.93051 -7.65446 17.5104 -992.903 GPRESSAVG: 3216900 614.439 43.0686 -15.0996 33.754 462.618 -4.85203 3.06577 18.9077 -990.62 ENERGY: 3216900 6273.5618 12242.1985 4943.3488 251.6360 -113928.1308 1692.4813 1.3260 0.0000 34931.8226 -53591.7558 306.0509 -88523.5785 -53408.1096 306.9119 -11600.6170 574.7670 455752.9408 29.1065 28.8123 SMD 3217000 -15.1717 -5.41624 -26.4309 0 0 -125.446 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3217000 -11957.8 241.609 123.428 241.609 -11819.2 145.505 128.629 155.767 -13582.8 GPRESSURE: 3217000 413.572 31.1091 15.7977 -1.21597 432.929 195.979 262.724 374.348 -1179.74 PRESSAVG: 3217000 662.431 134.509 -3.60977 134.509 345.825 120.359 0.610127 128.392 -1063.06 GPRESSAVG: 3217000 664.221 128.48 -5.3041 133.3 352.285 130.727 1.8693 119.174 -1055.05 TIMING: 3217000 CPU: 44921.8, 0.0229831/step Wall: 44921.8, 0.0229831/step, 25.8049 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3217000 6235.7780 12139.0787 5072.5166 248.6842 -113379.5106 1036.8084 3.0069 0.0000 35061.0193 -53582.6185 307.1828 -88643.6378 -53393.6881 306.6088 -12453.2444 -111.0798 455793.9527 -18.2696 -12.8495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3217000 WRITING COORDINATES TO DCD FILE AT STEP 3217000 WRITING COORDINATES TO RESTART FILE AT STEP 3217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3217000 FINISHED WRITING RESTART VELOCITIES SMD 3217100 -15.1685 -5.64013 -26.1711 0 0 -216.04 PRESSURE: 3217100 -11281 409.143 -8.25923 409.143 -11479.4 1.20055 -1.5181 5.71202 -12803.7 GPRESSURE: 3217100 844.254 341.55 42.9017 222.831 740.217 -45.9129 -77.5163 160.102 -622.23 PRESSAVG: 3217100 691.844 -4.18175 -3.60692 -4.18175 356.2 81.2421 0.720241 87.164 -1035.96 GPRESSAVG: 3217100 699.25 0.022539 1.73131 -3.93693 355.64 78.4621 -3.99428 95.3453 -1040.08 ENERGY: 3217100 6332.8500 12129.3248 5048.5839 243.3127 -113569.6997 1156.3886 1.1601 0.0000 35127.8297 -53530.2499 307.7682 -88658.0796 -53349.6495 306.7902 -11854.6724 320.7470 454772.4237 4.0290 4.9367 SMD 3217200 -15.099 -5.82162 -26.365 0 0 -149.027 PRESSURE: 3217200 -11633.3 61.6076 -373.911 61.6076 -12029.3 -28.4836 -373.029 -28.3619 -13493.6 GPRESSURE: 3217200 538.659 -100.092 -267.344 7.3755 150.632 85.5449 -272.933 14.5723 -1541.32 PRESSAVG: 3217200 846.691 14.5992 -30.8328 14.5992 279.417 106.667 -25.0363 110.61 -1132.73 GPRESSAVG: 3217200 845.562 6.9526 -31.6363 17.1426 282.997 112.048 -20.0361 106.667 -1138.46 ENERGY: 3217200 6327.3567 12305.5181 5030.2391 239.2901 -113510.3189 1265.3327 1.3755 0.0000 34889.5071 -53451.6996 305.6802 -88341.2068 -53273.6581 307.3401 -12385.4279 -284.0091 455774.2927 -2.2085 -3.3003 SMD 3217300 -15.051 -6.12163 -25.9601 0 0 -290.027 PRESSURE: 3217300 -11507.4 416.295 3.80531 416.295 -12317 -155.321 10.7151 -167.184 -12711.2 GPRESSURE: 3217300 956.124 91.0754 52.253 146.895 502.899 43.405 -38.1809 28.3767 -611.417 PRESSAVG: 3217300 799.258 56.6074 -33.775 56.6074 372.983 -15.1109 -30.2944 -21.9566 -1148.08 GPRESSAVG: 3217300 802.391 59.1033 -36.6492 51.2331 364.948 -22.4542 -35.2438 -23.6171 -1139.4 ENERGY: 3217300 6331.8284 12194.5469 5000.2725 244.4898 -113821.5640 1542.0106 1.2036 0.0000 35010.2282 -53496.9839 306.7378 -88507.2121 -53312.8595 307.6507 -12178.5299 282.5353 455357.2327 8.0542 9.3143 SMD 3217400 -15.0097 -5.86729 -26.2185 0 0 -200.606 PRESSURE: 3217400 -11450.7 146.345 -262.023 146.345 -11882.9 -194.176 -257.664 -191.661 -13462.4 GPRESSURE: 3217400 945.625 259.43 -151.26 57.5585 472.435 -273.179 -124.819 32.2205 -882.916 PRESSAVG: 3217400 768.297 -37.0602 21.2382 -37.0602 377.696 133.819 26.7365 128.188 -1103.32 GPRESSAVG: 3217400 757.835 -39.2714 23.6963 -21.2352 383.718 133.581 34.9969 130.938 -1110.05 ENERGY: 3217400 6423.0157 12203.6556 5023.2875 254.3956 -113447.2863 1232.5192 1.6546 0.0000 34803.7001 -53505.0580 304.9284 -88308.7581 -53324.0448 307.2815 -12265.3462 178.3814 455030.6797 14.2234 10.5014 SMD 3217500 -15.0643 -5.32985 -26.2405 0 0 -193.312 PRESSURE: 3217500 -11758.9 -95.5149 177.325 -95.5149 -12699 417.607 181.341 411.45 -14081.6 GPRESSURE: 3217500 582.692 -62.6792 94.8557 139.963 -24.7198 271.059 -33.1163 343.888 -1674.7 PRESSAVG: 3217500 920.362 -8.71209 -35.1174 -8.71209 396.683 98.1412 -31.9127 97.3124 -1191.22 GPRESSAVG: 3217500 921.567 -1.38511 -41.4782 -21.0046 391.438 98.3727 -31.5881 92.2402 -1195.04 ENERGY: 3217500 6409.9128 12241.4303 4994.9792 243.0920 -113613.0321 1183.3350 2.4385 0.0000 34997.5424 -53540.3021 306.6267 -88537.8445 -53351.2465 307.2181 -12846.5075 -372.2424 455173.1235 41.9428 39.3205 SMD 3217600 -14.7884 -5.22014 -26.164 0 0 -220.265 PRESSURE: 3217600 -11405 146.694 229.136 146.694 -12193 336.88 233.596 337.764 -13609.8 GPRESSURE: 3217600 664.977 -21.9914 381.224 199.326 243.177 79.2571 313.998 280.897 -1373.32 PRESSAVG: 3217600 748.058 43.1717 -19.4867 43.1717 370.238 169.83 -15.8008 164.047 -1125.99 GPRESSAVG: 3217600 744.005 47.1575 -15.0762 47.1194 367.206 171.943 -19.6856 163.95 -1124.08 ENERGY: 3217600 6243.2612 12357.0329 5003.6902 239.5748 -113452.1646 1140.6854 0.6409 0.0000 34989.1977 -53478.0816 306.5536 -88467.2793 -53296.2582 307.6728 -12402.6125 -155.0569 455817.4864 -2.5664 -4.2894 SMD 3217700 -15.1506 -5.48122 -26.2058 0 0 -206.068 PRESSURE: 3217700 -11359.9 -52.6735 3.41742 -52.6735 -11690.8 91.763 5.06178 102.958 -12744 GPRESSURE: 3217700 975.09 46.8853 174.321 6.69366 702.447 16.4898 138.27 26.4865 -630.988 PRESSAVG: 3217700 825.797 127.04 -43.4203 127.04 286.141 88.1945 -39.6354 95.9695 -1097.9 GPRESSAVG: 3217700 831.259 118.521 -35.4566 135.913 289.428 85.734 -32.5332 96.9156 -1104.4 ENERGY: 3217700 6324.0165 12106.7419 4937.0839 241.6199 -113608.5368 1385.9348 1.6993 0.0000 35126.2313 -53485.2092 307.7542 -88611.4405 -53306.8421 307.8387 -11931.5709 348.8497 455380.6412 4.6780 5.4288 SMD 3217800 -15.1847 -5.491 -26.3207 0 0 -166.522 PRESSURE: 3217800 -11374.1 246.989 -358.364 246.989 -11849.2 317.945 -355.284 328.102 -13542.8 GPRESSURE: 3217800 635.128 208.729 -327.535 288.791 141.68 112.211 -211.744 294.85 -1509.02 PRESSAVG: 3217800 768.509 43.1871 4.61943 43.1871 284.56 131.258 7.21285 139.656 -1034.39 GPRESSAVG: 3217800 757.228 41.5249 6.61667 41.4665 288.86 132.214 -3.93642 146.904 -1026.08 ENERGY: 3217800 6328.0097 12232.3596 5019.4872 243.2528 -113293.0389 1165.4554 1.2118 0.0000 34867.8046 -53435.4578 305.4900 -88303.2624 -53245.9533 307.0184 -12255.4044 -244.0718 457292.1181 6.2244 6.6694 SMD 3217900 -14.5442 -5.16927 -26.3896 0 0 -142.906 PRESSURE: 3217900 -10872.4 -18.3221 -175.127 -18.3221 -10919.9 -100.079 -167.979 -84.0446 -12591.6 GPRESSURE: 3217900 1274.66 6.745 -164.896 64.8821 754.015 -47.8288 36.6465 -162.553 -661.805 PRESSAVG: 3217900 863.884 -6.94069 -37.3435 -6.94069 272.741 175.224 -32.828 186.723 -1148.56 GPRESSAVG: 3217900 873.814 4.04963 -41.4557 -13.721 265.403 179.663 -29.8732 180.058 -1144.08 ENERGY: 3217900 6201.1096 12186.1019 5025.8959 262.0095 -113588.1046 1403.5392 1.6491 0.0000 35019.0131 -53488.7863 306.8148 -88507.7994 -53314.3341 307.8010 -11461.3280 455.6222 456947.8699 -3.9771 -1.6211 SMD 3218000 -15.1242 -5.2161 -26.2375 0 0 -196.103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3218000 -11619.5 325.093 -0.265443 325.093 -11806.8 465.902 8.6715 475.521 -12846.9 GPRESSURE: 3218000 599.031 76.8006 75.554 165.3 253.499 238.322 -95.1437 432.258 -1069.98 PRESSAVG: 3218000 797.101 47.1557 -33.6808 47.1557 233.591 98.8122 -27.1654 108.476 -1036.75 GPRESSAVG: 3218000 792.902 44.9741 -39.6535 43.3523 237.206 93.2262 -26.2572 107.468 -1035.39 TIMING: 3218000 CPU: 44944.8, 0.0229494/step Wall: 44944.8, 0.0229494/step, 25.7607 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3218000 6350.7210 12239.3309 5033.4588 244.9959 -113714.2871 1348.1493 1.6403 0.0000 35064.8697 -53431.1212 307.2166 -88495.9909 -53245.7424 306.8193 -12091.0733 -72.4838 456148.9456 -2.0197 -1.7596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3218000 WRITING COORDINATES TO DCD FILE AT STEP 3218000 WRITING COORDINATES TO RESTART FILE AT STEP 3218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3218000 FINISHED WRITING RESTART VELOCITIES SMD 3218100 -15.4239 -5.13281 -26.5438 0 0 -90.0412 PRESSURE: 3218100 -11184.8 168.873 -104.606 168.873 -11647.3 2.85011 -102.698 13.0923 -13147.1 GPRESSURE: 3218100 953.438 -119.129 67.9591 -27.0167 295.752 -8.9241 -166.7 -101.364 -1134.23 PRESSAVG: 3218100 820.905 32.1151 -58.3095 32.1151 273.245 181.646 -52.3591 193.211 -1026.22 GPRESSAVG: 3218100 827.41 26.202 -59.9789 30.8104 272.003 170.911 -53.5691 184.373 -1033.05 ENERGY: 3218100 6343.9432 12245.6783 4921.7740 250.3783 -113321.9780 1082.4593 1.1426 0.0000 34976.1186 -53500.4836 306.4390 -88476.6022 -53314.2139 307.1251 -11993.0888 38.3184 456695.2856 22.6447 22.1225 SMD 3218200 -15.2191 -5.04638 -26.1245 0 0 -236.043 PRESSURE: 3218200 -10802.9 228.095 230.756 228.095 -11664.7 110.916 234.381 110.947 -13577.1 GPRESSURE: 3218200 883.034 258.859 174.455 144.912 346.655 195.789 152.961 175.089 -1229.71 PRESSAVG: 3218200 834.607 50.163 23.3796 50.163 211.993 200.175 26.5484 205.395 -1094.16 GPRESSAVG: 3218200 829.91 48.7421 26.7667 43.1294 218.146 214.348 23.5616 197.271 -1090.13 ENERGY: 3218200 6357.2426 12394.2943 4996.9594 246.4027 -113607.2305 1238.0601 0.2001 0.0000 34908.0471 -53466.0242 305.8426 -88374.0713 -53287.1889 307.8714 -12014.9079 -0.0055 456069.6901 -15.8540 -14.0229 SMD 3218300 -15.1281 -5.0713 -25.6999 0 0 -383.904 PRESSURE: 3218300 -11346.2 416.68 37.9778 416.68 -12659.8 -15.736 45.1652 -14.9761 -13902.7 GPRESSURE: 3218300 670.897 253.998 33.272 113.421 -289.563 81.4141 101.74 25.2837 -1629.87 PRESSAVG: 3218300 885.649 49.1166 21.7631 49.1166 289.379 192.47 28.5561 192.942 -1166.43 GPRESSAVG: 3218300 877.46 53.4961 18.9141 53.6972 296.725 189.772 43.4651 213.261 -1159.55 ENERGY: 3218300 6364.9275 12249.8292 4933.5148 233.8342 -113287.2479 972.1207 1.6074 0.0000 35049.0868 -53482.3273 307.0783 -88531.4141 -53302.3935 307.4723 -12636.2275 -416.1791 455941.9046 2.8660 4.8775 SMD 3218400 -14.5729 -5.34977 -26.0951 0 0 -246.954 PRESSURE: 3218400 -11911.4 133.489 37.2239 133.489 -12152.3 66.979 41.3242 70.6901 -13447.2 GPRESSURE: 3218400 768.009 -87.6783 -53.4685 127.236 183.434 232.271 41.5242 47.0957 -1194.59 PRESSAVG: 3218400 815.923 27.4696 44.6669 27.4696 285.487 96.2276 51.1362 99.8688 -1076.23 GPRESSAVG: 3218400 828.992 18.903 42.4588 33.0652 278.85 95.718 28.3479 91.6864 -1069.87 ENERGY: 3218400 6383.0178 12300.1445 4993.3761 244.4230 -113361.8646 967.2554 2.3441 0.0000 34924.9390 -53546.3646 305.9906 -88471.3036 -53367.4572 307.2273 -12503.6304 -81.0499 455076.0150 8.3944 12.6584 SMD 3218500 -14.7245 -5.71283 -26.2341 0 0 -199.027 PRESSURE: 3218500 -12044.8 -85.6654 428.801 -85.6654 -12287.8 -16.1682 431.423 -18.1308 -12942.7 GPRESSURE: 3218500 797.806 -114.066 126.04 -118.603 389.847 22.3039 276.01 -11.5997 -724.273 PRESSAVG: 3218500 741.437 31.2015 70.9304 31.2015 294.245 21.3337 72.5723 21.6768 -1035.07 GPRESSAVG: 3218500 745.51 45.1459 70.842 23.7478 290.554 14.441 79.3226 31.193 -1050.42 ENERGY: 3218500 6403.3912 12202.1458 4977.4553 258.1767 -113585.1275 1277.8137 0.9535 0.0000 34956.7783 -53508.4129 306.2696 -88465.1912 -53324.8732 308.0378 -12425.0893 154.4600 455077.3943 0.2030 -4.7840 SMD 3218600 -15.0085 -5.75527 -26.2844 0 0 -181.899 PRESSURE: 3218600 -11865.5 -67.5374 32.4192 -67.5374 -11843.1 367.52 22.8527 364.262 -13297 GPRESSURE: 3218600 637.783 -281.413 70.1559 -119.562 504.772 128.911 -97.5768 152.656 -1061.85 PRESSAVG: 3218600 728.889 -39.1899 42.3464 -39.1899 419.861 1.765 39.6913 -2.05834 -1098.46 GPRESSAVG: 3218600 716.821 -51.2305 48.4899 -24.3412 416.998 10.3151 41.066 -8.67052 -1104.26 ENERGY: 3218600 6354.3470 12137.3970 4933.6189 277.3341 -113655.4550 1294.3139 1.6589 0.0000 35110.6005 -53546.1847 307.6172 -88656.7852 -53360.5442 307.9558 -12335.2123 26.9026 455502.0427 16.7646 9.8541 SMD 3218700 -15.2285 -5.52428 -26.4231 0 0 -134.044 PRESSURE: 3218700 -11407.3 129.937 276.693 129.937 -11240.6 266.14 277.795 259.955 -13154.4 GPRESSURE: 3218700 787.873 163.751 172.092 224.305 579.564 193.595 115.141 339.543 -1063.97 PRESSAVG: 3218700 551.991 37.2543 88.0141 37.2543 592.459 64.7768 83.3781 63.067 -1037.9 GPRESSAVG: 3218700 549.399 37.3999 80.543 35.442 589.122 64.463 80.3076 64.8239 -1029.58 ENERGY: 3218700 6224.9091 12164.2395 4982.5728 245.0385 -113338.7965 1164.7743 1.0106 0.0000 35010.1305 -53546.1211 306.7370 -88556.2516 -53359.6137 307.4332 -11934.1078 101.1539 455506.9875 35.5183 36.3131 SMD 3218800 -14.9471 -5.42 -26.0669 0 0 -258.158 PRESSURE: 3218800 -10861.3 -186.314 41.5099 -186.314 -10901.7 -351.67 40.5848 -361.941 -13158.5 GPRESSURE: 3218800 982.145 30.3451 -87.5587 -0.33309 976.317 -135.647 7.93983 2.24666 -1552.22 PRESSAVG: 3218800 657.386 -23.2038 93.764 -23.2038 541.074 82.9592 92.6795 74.25 -1253.02 GPRESSAVG: 3218800 660.199 -11.8942 101.97 -31.3634 542.492 78.8209 98.3085 77.9781 -1259.89 ENERGY: 3218800 6251.8758 12106.0720 5041.6262 241.0106 -113480.0090 1289.2623 1.7403 0.0000 35078.1986 -53470.2233 307.3334 -88548.4218 -53281.4136 307.0293 -11640.4954 135.4137 455311.9112 -18.1872 -19.0655 SMD 3218900 -14.958 -5.53115 -26.1312 0 0 -236.16 PRESSURE: 3218900 -11126.6 -7.69546 -92.8432 -7.69546 -11489 -347.258 -91.2954 -367.242 -13061.5 GPRESSURE: 3218900 827.844 52.2931 -177.797 -8.45453 491.901 -59.6762 54.479 30.2083 -1013.45 PRESSAVG: 3218900 773.334 -1.18212 24.7881 -1.18212 514.596 14.6339 26.042 -3.16645 -1239.64 GPRESSAVG: 3218900 778.656 -6.67068 26.9051 14.2515 516.749 10.244 35.3208 -1.62307 -1233.34 ENERGY: 3218900 6372.5967 12128.6628 4989.4964 254.8866 -113682.3074 1296.9413 1.6692 0.0000 35264.5417 -53373.5127 308.9660 -88638.0544 -53184.5011 308.1132 -11892.3454 102.0990 455126.1110 16.0970 20.6869 SMD 3219000 -15.6553 -5.56479 -26.5268 0 0 -99.0633 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3219000 -11707.2 231.575 71.5406 231.575 -11596.8 -290.493 75.461 -295.412 -13728.3 GPRESSURE: 3219000 343.516 271.06 -62.2215 -50.6658 413.018 -44.6603 97.1818 -118.641 -1265.87 PRESSAVG: 3219000 804.846 61.6105 72.6929 61.6105 489.939 25.7109 75.9243 13.0993 -1232.82 GPRESSAVG: 3219000 805.822 54.7509 62.5076 54.7193 502.322 28.1986 64.7624 11.4029 -1223.22 TIMING: 3219000 CPU: 44967.9, 0.0231145/step Wall: 44967.9, 0.0231145/step, 25.9396 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3219000 6340.5234 12194.7706 4969.5568 243.5039 -113546.1282 1299.6832 1.5486 0.0000 35121.9479 -53374.5939 307.7167 -88496.5418 -53185.1938 308.9786 -12344.0789 -169.7777 456818.4342 20.6560 28.3064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3219000 WRITING COORDINATES TO DCD FILE AT STEP 3219000 WRITING COORDINATES TO RESTART FILE AT STEP 3219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3219000 FINISHED WRITING RESTART VELOCITIES SMD 3219100 -15.2124 -5.30683 -26.4139 0 0 -138.648 PRESSURE: 3219100 -12058.6 -162.937 212.856 -162.937 -11803.3 149.312 216.004 153.627 -13591.9 GPRESSURE: 3219100 754.1 -264.519 170.668 -137.744 426.691 -86.3171 174.555 -72.9431 -1264.95 PRESSAVG: 3219100 675.037 22.0371 161.071 22.0371 514.312 149.741 166.137 148.098 -1155.99 GPRESSAVG: 3219100 674.991 12.0146 172.895 22.8983 511.489 153.643 164.851 136.42 -1170.15 ENERGY: 3219100 6414.9855 12327.0659 4940.2192 254.5997 -113667.4204 1379.6849 1.2013 0.0000 34983.0932 -53366.5706 306.5001 -88349.6639 -53176.0215 308.3629 -12484.6034 -28.0525 455704.1053 11.1208 5.4419 SMD 3219200 -15.6507 -5.3372 -26.2141 0 0 -208.416 PRESSURE: 3219200 -12330.7 122.161 285.126 122.161 -11948.1 -2.27041 282.104 -7.92411 -13486.8 GPRESSURE: 3219200 389.704 89.5775 160.381 18.9847 448.889 -209.367 219.075 40.6626 -1105.66 PRESSAVG: 3219200 740.616 21.9557 230.787 21.9557 587.903 76.2674 232.85 75.2057 -1259.84 GPRESSAVG: 3219200 740.715 42.3733 229.491 10.7281 583.322 77.5179 226.554 80.8876 -1262.3 ENERGY: 3219200 6387.6995 12267.0109 5010.5982 241.3789 -113565.0214 1154.6122 1.3758 0.0000 35068.7730 -53433.5730 307.2508 -88502.3460 -53257.2346 308.0372 -12588.5310 -89.0230 455114.1600 22.8932 20.5797 LDB: ============= START OF LOAD BALANCING ============== 44980.1 LDB: ============== END OF LOAD BALANCING =============== 44980.1 SMD 3219300 -15.686 -5.55189 -26.2421 0 0 -199.033 PRESSURE: 3219300 -11990.2 329.58 -88.6861 329.58 -11731.5 262.042 -89.7506 258.704 -13626.9 GPRESSURE: 3219300 635.297 263.256 -269.481 186.828 668.729 87.4326 -158.819 162.914 -1239.59 PRESSAVG: 3219300 700.657 50.3751 109.589 50.3751 526.313 181.297 107.643 180.427 -1276.93 GPRESSAVG: 3219300 692.826 46.8202 110.498 57.7359 519.901 175.199 104.335 185.099 -1268.58 ENERGY: 3219300 6347.4526 12195.7454 4988.8183 261.1946 -113748.2584 1368.8706 1.0746 0.0000 35078.1864 -53506.9159 307.3333 -88585.1023 -53321.5552 308.0858 -12449.5302 21.4800 454879.3745 -16.6529 -18.6183 LDB: ============= START OF LOAD BALANCING ============== 44982.4 LDB: TIME 44982.4 LOAD: AVG 1.51587 MAX 1.5528 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23359 LDB: TIME 44982.4 LOAD: AVG 1.51587 MAX 1.5528 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23359 LDB: ============== END OF LOAD BALANCING =============== 44982.4 SMD 3219400 -15.6398 -5.49988 -26.5993 0 0 -75.2795 PRESSURE: 3219400 -11949 200.518 -112.551 200.518 -11769.4 238.9 -114.5 232.968 -13923.4 GPRESSURE: 3219400 226.23 -44.3775 18.6343 155.729 494.053 -78.061 -131.792 179.854 -1968.49 PRESSAVG: 3219400 590.706 37.9788 52.6395 37.9788 571.254 84.31 50.6082 77.4179 -1147.28 GPRESSAVG: 3219400 589.909 27.4048 52.1741 36.8658 574.171 83.0185 70.084 75.5262 -1152.14 ENERGY: 3219400 6448.5664 12311.2474 4944.8517 260.8128 -113217.2534 1110.7313 0.9326 0.0000 34700.4257 -53439.6856 304.0235 -88140.1113 -53259.0072 307.2894 -12547.2521 -416.0686 456483.4781 4.8931 3.9793 SMD 3219500 -15.6606 -5.61268 -26.4443 0 0 -129.47 PRESSURE: 3219500 -11647.2 -261.532 278.71 -261.532 -11689.5 327.926 282.924 318.381 -13295.9 GPRESSURE: 3219500 585.777 -368.617 427.929 -440.398 484.222 151.163 342.209 415.719 -1290.14 PRESSAVG: 3219500 704.371 -36.9641 35.3069 -36.9641 555.654 129.671 36.6899 120.988 -1185.64 GPRESSAVG: 3219500 706.712 -35.9798 31.1298 -49.1633 554.742 129.856 28.6198 118.545 -1184.93 ENERGY: 3219500 6365.7988 12289.4511 4954.1477 226.0055 -113490.9217 1230.0038 1.1043 0.0000 35023.9679 -53400.4426 306.8582 -88424.4105 -53216.1149 307.5985 -12210.8802 -73.3810 456085.4570 24.7963 25.5092 SMD 3219600 -15.7089 -5.62943 -26.4706 0 0 -120.684 PRESSURE: 3219600 -11536.1 -69.3807 122.244 -69.3807 -11861.5 62.3096 127.484 52.5495 -12902.9 GPRESSURE: 3219600 524.494 -127.386 -100.028 -74.7571 165.84 -17.3428 138.982 262.042 -1130.74 PRESSAVG: 3219600 657.246 -84.978 104.858 -84.978 486.839 114.135 111.083 103.89 -1209.07 GPRESSAVG: 3219600 670.721 -70.6531 102.416 -75.5698 478.674 107.133 106 107.423 -1213.55 ENERGY: 3219600 6375.2874 12181.5497 5003.9157 242.9300 -113345.8871 1045.0269 1.5654 0.0000 35133.6704 -53361.9417 307.8194 -88495.6121 -53177.9143 307.3726 -12100.1753 -146.8019 456644.5529 -21.6601 -21.3866 SMD 3219700 -15.5059 -5.97263 -26.4261 0 0 -136.504 PRESSURE: 3219700 -11474.2 -109.771 238.552 -109.771 -10793.1 213.479 246.43 203.841 -13403.8 GPRESSURE: 3219700 528.364 -259.809 96.7497 -290.764 1127.78 204.579 31.0985 126.619 -1192.23 PRESSAVG: 3219700 645.273 1.09357 37.7078 1.09357 607.057 -22.607 43.8332 -29.4444 -1203.2 GPRESSAVG: 3219700 638.794 3.70065 37.7493 4.02237 621.539 -10.6731 51.0574 -15.7035 -1198.63 ENERGY: 3219700 6378.7701 12084.2264 5057.9440 267.7441 -113433.5754 1250.1846 2.0856 0.0000 35071.7397 -53320.8809 307.2768 -88392.6205 -53144.0842 308.0250 -11890.3713 154.6391 456151.3859 16.3782 20.5661 SMD 3219800 -15.4284 -6.02899 -26.3749 0 0 -154.611 PRESSURE: 3219800 -11780.2 88.7549 612.518 88.7549 -11636.6 59.7361 615.19 56.4836 -12892 GPRESSURE: 3219800 869.332 -84.6571 218.576 -107.854 508.268 -248.679 331.166 -55.1304 -551.251 PRESSAVG: 3219800 632.437 -17.9329 52.1613 -17.9329 463.144 55.9677 58.6771 48.1796 -1145.77 GPRESSAVG: 3219800 629.446 -26.9416 47.1253 -17.262 462.895 56.0493 55.6908 40.6528 -1139.58 ENERGY: 3219800 6293.2763 12191.8993 4934.7975 237.8713 -113663.5448 1430.7500 1.2186 0.0000 35286.1591 -53287.5727 309.1554 -88573.7318 -53109.6921 308.5899 -12102.9505 275.4497 456174.3804 -16.7295 -15.7462 SMD 3219900 -15.5662 -6.26394 -26.5692 0 0 -87.4731 PRESSURE: 3219900 -12327.1 -89.068 488.379 -89.068 -11932.6 -153.576 491.146 -154.897 -13325.7 GPRESSURE: 3219900 239.502 -264.576 183.192 -102.33 56.0313 -227.39 456.502 -72.5592 -1193.8 PRESSAVG: 3219900 629.609 37.7768 190.029 37.7768 403.696 -29.8443 190.45 -30.3818 -1047.88 GPRESSAVG: 3219900 626.082 34.1937 197.127 31.3042 399.395 -19.4422 199.595 -50.9263 -1044.4 ENERGY: 3219900 6315.6818 12354.9314 4970.7793 257.8437 -113468.1094 1040.0683 1.3588 0.0000 35272.4024 -53255.0438 309.0349 -88527.4462 -53067.4767 309.4027 -12528.4539 -299.4213 456645.5602 -4.8597 -6.3079 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3220000 -15.3265 -6.17219 -26.2716 0 0 -191.199 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3220000 WRITING COORDINATES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3220000 -12025.2 -40.3992 540.917 -40.3992 -11522.8 -147.433 547.191 -147.695 -13803.9 GPRESSURE: 3220000 616.099 -52.1256 485.934 -3.75839 471.88 -81.7605 258.772 -71.2581 -1609.29 PRESSAVG: 3220000 726.917 -18.3571 135.243 -18.3571 432.838 -90.9508 140.041 -92.8816 -1114.02 GPRESSAVG: 3220000 726.632 -12.3316 137.419 -14.3744 428.254 -93.1354 133.766 -77.14 -1119.32 TIMING: 3220000 CPU: 44990.9, 0.0230194/step Wall: 44990.9, 0.0230194/step, 25.8264 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220000 6351.0744 12274.9476 4961.4342 247.6500 -113355.8414 1110.8257 0.4143 0.0000 35137.8107 -53271.6845 307.8556 -88409.4951 -53083.4649 308.4857 -12450.6573 -173.7707 456699.7630 15.2441 11.8556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3220000 SMD 3220100 -15.3752 -6.69933 -26.171 0 0 -226.505 PRESSURE: 3220100 -11808.8 -7.23054 214.769 -7.23054 -12135.3 -274.169 228.437 -266.386 -13588 GPRESSURE: 3220100 568.053 60.6722 57.4643 37.7835 -101.636 -118.865 220.211 -78.0857 -1152.88 PRESSAVG: 3220100 729.409 -1.92625 174.213 -1.92625 455.72 57.729 183.373 60.7825 -1138.26 GPRESSAVG: 3220100 728.809 -7.70427 170.393 7.26205 456.048 57.9167 184.364 63.1655 -1143.6 ENERGY: 3220100 6363.5456 12246.7208 4997.1031 251.2198 -113571.0981 1198.5142 0.9535 0.0000 35246.8675 -53266.1736 308.8111 -88513.0411 -53076.6286 308.8308 -12510.6992 -228.8218 455806.1992 15.6225 13.7509 SMD 3220200 -15.3614 -6.72363 -26.3653 0 0 -159.342 PRESSURE: 3220200 -10228.8 105.046 167.304 105.046 -11265.5 -152.359 177.438 -145.725 -12391.3 GPRESSURE: 3220200 1773.88 130.804 3.98515 111.136 884.507 -99.0806 147.165 109.333 -288.388 PRESSAVG: 3220200 724.775 57.2818 176.747 57.2818 425.919 -18.249 189.701 -12.5011 -1172.27 GPRESSAVG: 3220200 723.251 64.0592 192.107 44.0922 436.147 -25.5451 183.671 -23.2518 -1167.59 ENERGY: 3220200 6375.7002 12229.4889 5009.2588 255.2959 -113793.6754 1596.0994 0.8326 0.0000 35167.4978 -53159.5017 308.1157 -88326.9995 -52981.3377 309.4623 -11295.2237 789.9982 455094.5607 -7.1917 -2.7291 SMD 3220300 -15.0691 -6.61401 -25.9911 0 0 -289.702 PRESSURE: 3220300 -11782.9 -65.9319 430.291 -65.9319 -11735.7 215.996 448.704 213.559 -12565.5 GPRESSURE: 3220300 595.292 54.7756 304.697 -38.408 489.003 352.991 187.71 239.766 -860.992 PRESSAVG: 3220300 741.144 -8.98378 143.495 -8.98378 239.843 124.414 157.608 125.832 -1011.54 GPRESSAVG: 3220300 741.471 -7.9016 128.991 -9.22197 236.814 129.785 166.36 126.384 -1014.51 ENERGY: 3220300 6502.3371 12213.8899 5041.3626 259.5602 -113324.1693 1152.9183 1.2289 0.0000 35054.5139 -53098.3584 307.1258 -88152.8723 -52921.3292 308.5097 -12028.0484 74.4342 456001.3561 -10.1843 -12.0756 SMD 3220400 -15.2345 -6.60179 -25.9676 0 0 -298.195 PRESSURE: 3220400 -12450.8 28.9245 -223.184 28.9245 -12269.3 107.91 -201.429 118.193 -13371 GPRESSURE: 3220400 -58.8011 62.9822 -248.236 -84.3969 -133.934 148.36 -35.9377 174.251 -1630.51 PRESSAVG: 3220400 612.535 -75.8522 143.021 -75.8522 365.328 53.8197 163.14 54.2949 -899.03 GPRESSAVG: 3220400 618.474 -80.0168 143.941 -75.9097 364.258 49.498 169.956 56.9978 -899.244 ENERGY: 3220400 6470.7113 12110.5520 5044.7730 265.0137 -113629.2995 1247.7997 1.6490 0.0000 35245.1705 -53243.6303 308.7963 -88488.8008 -53057.5632 308.8471 -12697.0323 -607.7489 456661.7093 26.2776 27.8293 SMD 3220500 -15.4078 -6.6478 -26.1511 0 0 -234.818 PRESSURE: 3220500 -11389.9 141.757 352.052 141.757 -11437.5 259.141 366.88 268.694 -12723 GPRESSURE: 3220500 679.714 24.6837 328.506 -82.7484 651.187 49.5082 195.296 219.608 -1036.14 PRESSAVG: 3220500 659.981 -103.006 89.3828 -103.006 479.012 78.956 106.105 89.206 -1044.77 GPRESSAVG: 3220500 655.528 -109.277 94.1163 -96.0147 479.72 70.3069 102.139 100.835 -1040.98 ENERGY: 3220500 6463.2780 12241.0847 5025.4897 270.4351 -113706.2007 1338.1255 1.0374 0.0000 35158.5925 -53208.1577 308.0377 -88366.7502 -53020.5602 309.1458 -11850.1433 98.2532 455877.2897 31.4063 31.4238 SMD 3220600 -15.3813 -6.21296 -25.8567 0 0 -337.442 PRESSURE: 3220600 -12090.5 25.483 231.526 25.483 -11856.3 301.958 245.233 321.485 -13673.5 GPRESSURE: 3220600 309.53 49.1925 176.435 93.6392 465.633 192.606 421.579 26.9771 -1473.11 PRESSAVG: 3220600 645.632 49.5816 140.608 49.5816 411.576 -10.4272 155.48 5.47002 -1126.99 GPRESSAVG: 3220600 642.684 52.3137 148.033 45.5465 415.505 -6.86775 154.169 -7.96923 -1119.13 ENERGY: 3220600 6496.4156 12214.4015 4983.1970 257.7211 -113654.8258 1196.2207 1.9485 0.0000 35382.6064 -53122.3151 310.0004 -88504.9215 -52928.2232 309.2954 -12540.0863 -232.6497 456409.9772 -23.2615 -20.3139 SMD 3220700 -15.0618 -6.30856 -26.0329 0 0 -276.545 PRESSURE: 3220700 -11659.5 86.058 -127.448 86.058 -12026.1 115.443 -116.959 126.862 -12719.9 GPRESSURE: 3220700 657.256 11.4188 90.714 -46.3426 347.638 329.593 37.4615 99.0958 -707.878 PRESSAVG: 3220700 596.46 -102.915 98.8886 -102.915 480.429 60.9742 110.651 78.9982 -967.275 GPRESSAVG: 3220700 602.498 -103.997 98.5245 -93.6552 480.459 68.4544 115.299 75.1087 -971.126 ENERGY: 3220700 6424.7218 12239.7285 4975.3084 228.3322 -113247.8686 1118.6268 1.4087 0.0000 35097.6587 -53162.0836 307.5039 -88259.7424 -52977.3048 309.4089 -12135.1754 99.0054 456163.3713 36.5380 37.2770 SMD 3220800 -15.1256 -6.03747 -26.419 0 0 -142.789 PRESSURE: 3220800 -11522.8 1.35132 -405.3 1.35132 -11943.2 24.2149 -395.243 30.0308 -13423.1 GPRESSURE: 3220800 720.571 30.3075 -216.419 59.0282 244.827 -139.679 -221.411 39.0037 -1253.82 PRESSAVG: 3220800 712.937 81.1607 85.276 81.1607 337.88 75.3032 96.2639 82.5051 -1046.37 GPRESSAVG: 3220800 709.581 87.9758 77.6191 71.5387 331.002 79.7821 88.9166 96.1093 -1054.76 ENERGY: 3220800 6465.1844 12264.3003 4993.2833 267.4939 -113205.4334 1127.4248 0.8622 0.0000 34955.1617 -53131.7228 306.2554 -88086.8846 -52954.0038 308.4971 -12296.3305 -96.1417 457020.2637 1.4827 -4.7249 SMD 3220900 -15.2506 -6.32089 -26.566 0 0 -92.0657 PRESSURE: 3220900 -11870.2 7.27538 18.3187 7.27538 -12378.8 47.839 33.6675 52.5158 -13444.6 GPRESSURE: 3220900 541.312 35.3203 115.955 57.3232 83.8317 -82.3691 95.6164 -85.2588 -1064.26 PRESSAVG: 3220900 727.488 -22.1083 28.6245 -22.1083 387.882 58.2393 39.2539 64.8023 -993.277 GPRESSAVG: 3220900 724.09 -19.1723 27.1046 -20.1365 391.955 47.0906 40.4167 62.0249 -991.569 ENERGY: 3220900 6505.8471 12271.2470 4987.9852 238.2840 -113492.5181 1316.0611 1.5598 0.0000 34940.8507 -53230.6832 306.1300 -88171.5339 -53047.6745 308.3162 -12564.5223 -146.3714 456572.6338 40.6975 41.4920 SMD 3221000 -14.9018 -6.01447 -26.3424 0 0 -170.067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3221000 -11796.8 69.3577 -251.727 69.3577 -11711.3 184.079 -230.854 190.272 -13057.2 GPRESSURE: 3221000 761.48 144.759 -79.8769 -169.593 607.433 223.748 -212.743 183.941 -802.289 PRESSAVG: 3221000 665.775 -7.42124 -28.3403 -7.42124 323.1 -7.91193 -10.2329 -2.46884 -995.821 GPRESSAVG: 3221000 666.938 -4.34964 -17.8322 -9.53274 316.907 -6.41068 -6.67407 1.0162 -984.172 TIMING: 3221000 CPU: 45013.8, 0.0229206/step Wall: 45013.8, 0.0229206/step, 25.7092 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3221000 6403.5225 12244.2759 4972.0455 251.4444 -113626.0421 1413.5361 2.0437 0.0000 35078.2673 -53260.9066 307.3340 -88339.1740 -53080.5279 308.3663 -12188.4056 188.8745 456255.3731 -2.3155 -0.1092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3221000 WRITING COORDINATES TO DCD FILE AT STEP 3221000 WRITING COORDINATES TO RESTART FILE AT STEP 3221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3221000 FINISHED WRITING RESTART VELOCITIES SMD 3221100 -15.5501 -6.27188 -26.3103 0 0 -181.569 PRESSURE: 3221100 -11600.1 177.239 350.767 177.239 -11915.5 -34.7507 370.797 -31.7039 -13006.5 GPRESSURE: 3221100 843.923 238.898 108.032 256.632 327.023 19.1527 30.767 -94.0525 -1014.52 PRESSAVG: 3221100 729.625 35.1107 112.049 35.1107 323.713 117.616 134.591 121.585 -967.43 GPRESSAVG: 3221100 723.453 26.2661 101.989 47.4774 324.363 113.602 131.928 120.413 -977.118 ENERGY: 3221100 6430.7035 12373.0783 4970.0196 244.1075 -113650.5336 1303.7849 2.1608 0.0000 35036.0698 -53290.6091 306.9643 -88326.6789 -53105.2269 308.7872 -12174.0242 52.1414 456104.0938 28.6358 23.5658 SMD 3221200 -15.2197 -6.48105 -25.921 0 0 -317.158 PRESSURE: 3221200 -11534 -205.857 167.603 -205.857 -11286.5 14.7637 188.45 20.7563 -13213.1 GPRESSURE: 3221200 815.442 -53.5077 111.227 -192.25 614.522 10.9841 121.821 58.5391 -1105.73 PRESSAVG: 3221200 699.404 -19.1477 61.798 -19.1477 380.676 -29.1612 83.0335 -26.2922 -1126.02 GPRESSAVG: 3221200 703.695 -13.2784 57.9988 -22.6211 387.668 -23.2075 77.0435 -30.4259 -1124.39 ENERGY: 3221200 6411.6601 12202.0853 4989.2233 246.0412 -113713.1084 1445.4644 1.5285 0.0000 35049.3234 -53367.7822 307.0804 -88417.1056 -53184.9387 308.4682 -12011.2157 108.0764 455348.6407 -15.3133 -11.0099 SMD 3221300 -14.8934 -6.54688 -25.6122 0 0 -424.797 PRESSURE: 3221300 -11171 17.9152 76.3588 17.9152 -11862.7 111.626 92.7086 122.651 -13106.4 GPRESSURE: 3221300 912.898 29.8978 140.659 -27.9923 171.826 193.29 -58.0306 124.092 -1005.68 PRESSAVG: 3221300 706.385 25.6168 48.6006 25.6168 385.192 87.0774 66.2065 93.3282 -1081.84 GPRESSAVG: 3221300 709.662 18.7512 52.1797 21.4611 392.39 82.1862 69.2078 93.8571 -1090.1 ENERGY: 3221300 6308.9498 12145.8602 5003.9216 274.5774 -113488.0247 1159.2491 1.0972 0.0000 35237.5047 -53356.8647 308.7291 -88594.3694 -53167.2544 307.4707 -12046.6950 26.3473 456246.5415 3.2450 3.9849 SMD 3221400 -15.2636 -6.81856 -25.8529 0 0 -341.535 PRESSURE: 3221400 -11433.4 -201.536 124.67 -201.536 -12075.6 430.919 138.895 434.729 -13092.6 GPRESSURE: 3221400 1016.69 -167.729 125.52 -208.191 263.126 442.301 132.174 413.733 -717.701 PRESSAVG: 3221400 781.158 -21.2205 99.328 -21.2205 332.161 69.9997 112.635 79.3874 -1103.09 GPRESSAVG: 3221400 784.551 -21.3414 99.0985 -29.5245 316.671 70.3969 112.951 74.9083 -1090.27 ENERGY: 3221400 6384.9063 12073.5611 4975.3353 259.3621 -113827.7898 1483.0038 1.5017 0.0000 35344.6726 -53305.4470 309.6680 -88650.1196 -53115.5969 309.1274 -12200.5210 187.3717 455521.4445 3.4109 3.6521 SMD 3221500 -14.6713 -6.46531 -25.7817 0 0 -366.594 PRESSURE: 3221500 -11350.8 16.2965 148.608 16.2965 -12178.7 -29.6119 157.586 -30.582 -13651 GPRESSURE: 3221500 938.203 27.8494 90.1831 297.801 146.43 -12.0719 48.7689 71.6436 -1535.11 PRESSAVG: 3221500 918.91 2.28496 140.282 2.28496 299.742 39.5778 151.104 38.0797 -1128.65 GPRESSAVG: 3221500 908.124 2.68474 145.207 7.96677 306.961 37.8313 145.542 44.4656 -1132.57 ENERGY: 3221500 6474.2030 12201.1478 4936.0867 242.9165 -113517.3101 1249.4590 1.7262 0.0000 35060.0652 -53351.7057 307.1745 -88411.7709 -53170.1205 308.5703 -12393.4646 -150.1596 456126.3803 30.0012 27.5050 SMD 3221600 -14.8186 -6.65868 -25.995 0 0 -292.867 PRESSURE: 3221600 -11054.1 117.916 220.996 117.916 -11524.1 96.1389 226.109 95.589 -12563.7 GPRESSURE: 3221600 1105.35 134.604 303.132 210.436 893.956 -104.614 70.8635 6.25122 -414.755 PRESSAVG: 3221600 668.868 47.7324 57.7084 47.7324 306.8 15.6845 65.2668 15.1603 -1108.23 GPRESSAVG: 3221600 670.479 47.5524 55.4175 46.2691 310.462 21.3611 74.2035 13.0712 -1111.46 ENERGY: 3221600 6345.4862 12203.0784 4923.7154 259.2132 -113661.2279 1405.5257 1.2465 0.0000 35285.7922 -53237.1704 309.1522 -88522.9626 -53052.0653 308.8891 -11713.9659 528.1830 454797.6690 -44.1867 -43.5061 SMD 3221700 -14.8944 -6.52321 -25.8542 0 0 -342.099 PRESSURE: 3221700 -11528.6 -92.2561 526.626 -92.2561 -12293.3 -132.964 530.962 -125.474 -13045.6 GPRESSURE: 3221700 674.925 -190.247 321.834 -221.144 67.495 -181.97 243.98 -107.807 -755.71 PRESSAVG: 3221700 767.768 6.03425 142.227 6.03425 326.383 6.40489 147.276 8.02592 -1075.03 GPRESSAVG: 3221700 769.588 5.18877 134.995 3.35016 325.464 -2.86861 154.749 12.9238 -1077.69 ENERGY: 3221700 6478.0510 12224.7025 4927.9715 259.2008 -113710.9783 1373.5700 1.0675 0.0000 35163.7468 -53282.6681 308.0829 -88446.4149 -53098.5675 308.8499 -12289.1579 -4.4301 455544.5553 6.3743 5.7887 SMD 3221800 -14.541 -6.34721 -25.9564 0 0 -306.95 PRESSURE: 3221800 -11352.1 131.237 354.661 131.237 -11383.6 -13.8992 351.558 -17.0131 -12646.6 GPRESSURE: 3221800 954.868 121.793 236.025 -155.509 828.049 92.4659 22.1572 23.2728 -690.044 PRESSAVG: 3221800 680.114 -50.8765 123.635 -50.8765 347.732 -34.5534 122.455 -32.6013 -1020.17 GPRESSAVG: 3221800 684.034 -54.6849 137.587 -42.5097 338.549 -17.5591 103.141 -46.8939 -1013.03 ENERGY: 3221800 6441.5761 12232.0263 4935.3688 250.6072 -113802.8963 1542.8100 0.8541 0.0000 35076.8272 -53322.8265 307.3213 -88399.6537 -53137.6957 308.9276 -11794.0981 364.2909 454830.9759 2.5596 3.1833 SMD 3221900 -14.9221 -6.58244 -26.0071 0 0 -289.697 PRESSURE: 3221900 -12049.6 -179.96 -82.8834 -179.96 -12240.6 -100.693 -72.5139 -103.648 -12929.6 GPRESSURE: 3221900 436 -78.1202 -37.6242 -179.009 104.61 -163.077 65.9952 -12.5974 -971.512 PRESSAVG: 3221900 735.508 79.1452 74.5398 79.1452 378.991 83.5238 79.0699 80.2429 -1054.39 GPRESSAVG: 3221900 736.016 88.0404 66.2726 80.5331 384.766 72.6106 89.5339 85.2848 -1060.06 ENERGY: 3221900 6460.9221 12324.4550 4989.8235 259.8400 -113551.4107 1352.2659 1.2368 0.0000 34953.0565 -53209.8110 306.2369 -88162.8675 -53026.3204 308.5900 -12406.5812 -143.6342 456059.5809 20.0363 20.2395 SMD 3222000 -14.6652 -6.60298 -26.0219 0 0 -284.889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3222000 -10964.3 -215.824 218.615 -215.824 -11377 331.1 235.307 343.924 -12834.3 GPRESSURE: 3222000 1287.75 -83.7171 172.106 -93.2129 728.83 341.084 72.4103 134.76 -549.433 PRESSAVG: 3222000 737.583 6.45107 -57.9786 6.45107 480.386 126.655 -43.8089 132.808 -1146.56 GPRESSAVG: 3222000 734.218 13.6472 -53.6603 -0.0677162 479.121 132.287 -42.0659 135.42 -1144.34 TIMING: 3222000 CPU: 45036.8, 0.0229692/step Wall: 45036.8, 0.0229692/step, 25.7574 hours remaining, 175.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3222000 6337.4426 12265.5595 4915.3174 249.5604 -113441.4203 1373.9615 2.3123 0.0000 35103.7720 -53193.4946 307.5574 -88297.2665 -53003.6557 308.5139 -11725.1633 489.0477 455602.3006 23.8027 22.9985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3222000 WRITING COORDINATES TO DCD FILE AT STEP 3222000 WRITING COORDINATES TO RESTART FILE AT STEP 3222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3222000 FINISHED WRITING RESTART VELOCITIES SMD 3222100 -14.3136 -6.76639 -26.2371 0 0 -210.489 PRESSURE: 3222100 -11177.9 -407.919 122.394 -407.919 -11849.7 91.3042 133.087 107.126 -13369.8 GPRESSURE: 3222100 1333.07 -254.27 11.1406 -183.602 503.961 57.7634 -88.8673 95.4077 -884.024 PRESSAVG: 3222100 710.102 -137.49 155.835 -137.49 462.835 225.978 169.711 242.942 -1110.9 GPRESSAVG: 3222100 715.144 -138.422 155.658 -140.526 465.546 224.817 159.464 245.605 -1108.55 ENERGY: 3222100 6339.9366 12276.9066 4965.8771 262.6016 -113199.7159 1055.2082 2.6624 0.0000 35064.3878 -53232.1356 307.2124 -88296.5234 -53045.6657 308.3249 -12132.4712 317.6681 455407.4343 20.6797 24.0458 SMD 3222200 -15.1079 -6.69119 -25.8203 0 0 -355.618 PRESSURE: 3222200 -11499 40.7229 -101.592 40.7229 -11619.5 -55.8236 -95.7476 -42.0237 -13216.9 GPRESSURE: 3222200 932.184 150.546 -306.418 67.8388 825.535 107.848 -77.4557 -67.437 -1024.21 PRESSAVG: 3222200 627.224 -21.5781 22.3753 -21.5781 461.498 155.3 30.5412 170.245 -1098.19 GPRESSAVG: 3222200 621.924 -30.711 24.5705 -12.6573 459.295 148.262 38.777 163.297 -1099.06 ENERGY: 3222200 6384.1450 12282.4330 4908.3570 241.5589 -113694.2172 1419.9833 1.4786 0.0000 35257.8671 -53198.3943 308.9075 -88456.2615 -53017.8034 308.4678 -12111.7855 244.5045 454620.0961 -3.1558 -5.9454 SMD 3222300 -14.5765 -6.10203 -25.9186 0 0 -321.821 PRESSURE: 3222300 -12106.5 -166.653 231.966 -166.653 -11875.4 276.337 241.038 293.695 -14133.8 GPRESSURE: 3222300 -6.65904 101.025 83.344 -159.208 343.865 181.217 55.2353 233.309 -1851.01 PRESSAVG: 3222300 720.32 -56.4568 178.279 -56.4568 434.113 163.879 187.463 180.833 -1232.03 GPRESSAVG: 3222300 720.147 -49.7203 176.223 -60.4463 429.777 179.278 177.535 172.653 -1234.98 ENERGY: 3222300 6464.2767 12363.1012 4940.9027 244.8287 -113157.7794 1004.2189 2.2294 0.0000 34863.2006 -53275.0211 305.4497 -88138.2217 -53097.3300 308.5808 -12705.2593 -504.6026 455753.6620 -25.8645 -28.3514 SMD 3222400 -14.5007 -6.33224 -26.315 0 0 -184.472 PRESSURE: 3222400 -11387.3 -44.7066 391.704 -44.7066 -11445.6 190.897 399.224 206.058 -13416.7 GPRESSURE: 3222400 819.423 -59.6776 297.199 39.336 841.227 152.248 197.893 170.768 -1011.45 PRESSAVG: 3222400 773.15 -63.4814 1.77263 -63.4814 414.555 98.1846 10.3613 116.097 -1148.51 GPRESSAVG: 3222400 770.065 -67.5271 -16.2673 -56.9916 411.389 81.5473 17.7985 121.174 -1141.43 ENERGY: 3222400 6399.9107 12246.1563 4986.0901 244.6604 -113737.9680 1449.8758 2.2030 0.0000 35129.0412 -53280.0304 307.7788 -88409.0716 -53097.3900 309.0254 -12083.2002 216.3984 454317.0012 13.0644 13.3415 SMD 3222500 -14.7162 -6.6138 -26.0295 0 0 -283.993 PRESSURE: 3222500 -10499.7 232.146 -241.5 232.146 -11556.6 302.785 -233.52 315.162 -13010.2 GPRESSURE: 3222500 1484.95 -40.81 -319.538 46.6396 779.275 338.075 -119.68 395.238 -771.361 PRESSAVG: 3222500 716.789 -39.7 115.169 -39.7 398.65 97.6239 125.103 111.256 -1211.77 GPRESSAVG: 3222500 722.452 -44.6807 131.161 -40.0424 408.475 98.9846 121.075 118.29 -1221.71 ENERGY: 3222500 6294.1512 12274.3112 4911.1989 241.0857 -113514.5806 1325.8564 0.7891 0.0000 35140.8238 -53326.3644 307.8820 -88467.1882 -53141.4182 308.6034 -11688.8129 497.6208 455302.8569 -32.1102 -30.2616 SMD 3222600 -14.6685 -6.72905 -26.2894 0 0 -194.054 PRESSURE: 3222600 -11495.4 229.235 -40.709 229.235 -11798.1 203.001 -36.7417 213.622 -12922 GPRESSURE: 3222600 487.665 224.933 -39.9474 181.352 534.916 116.187 34.9107 130.816 -539.321 PRESSAVG: 3222600 696.401 56.149 62.4117 56.149 402.202 156.467 68.5817 168.496 -1109.59 GPRESSAVG: 3222600 694.809 59.2617 57.7717 47.2018 398.474 153.032 76.1476 173.265 -1102.24 ENERGY: 3222600 6380.7472 12325.0506 4949.9430 251.5865 -113695.5906 1323.7106 0.4826 0.0000 35117.4353 -53346.6347 307.6771 -88464.0700 -53159.5104 308.6313 -12071.8185 161.0867 454998.4921 -3.6615 -2.9840 SMD 3222700 -14.4551 -6.64901 -26.5739 0 0 -95.5676 PRESSURE: 3222700 -11726.2 280.462 302.202 280.462 -11955.9 214.273 302.982 233.441 -13711.8 GPRESSURE: 3222700 614.482 130.816 202.682 120.8 493.19 133.415 243.322 219.268 -1325.02 PRESSAVG: 3222700 711.436 88.2154 62.9924 88.2154 302.029 92.2759 63.2512 108.71 -1047.02 GPRESSAVG: 3222700 716.038 85.0088 63.8875 92.7711 307.359 104.272 60.6435 103.356 -1045.6 ENERGY: 3222700 6358.1748 12263.8337 4984.9793 251.0742 -113544.0372 1132.9386 1.0653 0.0000 35236.5840 -53315.3874 308.7210 -88551.9714 -53129.3680 308.8017 -12464.6378 -72.4487 455004.9853 -11.1849 -7.4027 SMD 3222800 -14.5128 -6.57906 -26.6613 0 0 -65.5626 PRESSURE: 3222800 -11743.9 184.223 514.093 184.223 -12213.6 -68.4993 515.342 -62.1323 -13231.4 GPRESSURE: 3222800 469.32 97.8829 281.591 -5.25558 159.93 -282.104 177.607 -187.447 -1026.39 PRESSAVG: 3222800 750.497 97.6934 137.259 97.6934 294.802 80.623 137.585 91.6911 -997.942 GPRESSAVG: 3222800 746.63 92.8386 131.963 100.125 288.37 67.6168 143.533 91.5531 -1004.33 ENERGY: 3222800 6394.0146 12265.6620 4984.0611 236.0174 -113783.0240 1465.4814 0.5335 0.0000 35166.1311 -53271.1228 308.1038 -88437.2540 -53088.1113 309.7433 -12396.3061 -132.3798 454824.8206 15.7857 10.2228 SMD 3222900 -14.7173 -6.56724 -26.0537 0 0 -276.97 PRESSURE: 3222900 -11833 430.003 341.697 430.003 -12030.9 202.674 355.657 212.529 -13329.7 GPRESSURE: 3222900 440.215 377.821 0.99974 293.857 278.06 114.587 136.187 247.1 -1181.42 PRESSAVG: 3222900 703.925 152.811 97.63 152.811 377.839 71.9747 104.515 82.1299 -1217.95 GPRESSAVG: 3222900 702.275 168.776 105.19 150.328 379.967 73.1544 96.5267 86.0794 -1212.04 ENERGY: 3222900 6349.7408 12105.1365 5004.0145 251.4959 -113460.8446 1190.2165 1.6948 0.0000 35301.9396 -53256.6059 309.2936 -88558.5455 -53066.4790 308.6960 -12397.8925 -154.3819 455435.2146 -45.3937 -43.2662 SMD 3223000 -14.8008 -6.70779 -25.9785 0 0 -303.461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3223000 -11692.1 352.585 301.046 352.585 -11384.9 195.379 313.495 212.64 -13213.2 GPRESSURE: 3223000 771.835 120.039 81.7514 337.485 810.963 417.296 134.39 459.852 -1022.09 PRESSAVG: 3223000 705.226 139.956 112.406 139.956 521.657 96.2003 126.027 109.176 -1131.93 GPRESSAVG: 3223000 713.714 128.043 106.365 133.497 518.509 105.349 126.143 114.897 -1138.48 TIMING: 3223000 CPU: 45060, 0.0231896/step Wall: 45060, 0.0231896/step, 25.9982 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3223000 6350.5986 12212.0346 4971.9215 242.6055 -113510.5183 1327.6110 3.0264 0.0000 35187.3130 -53215.4078 308.2894 -88402.7208 -53025.4557 308.5528 -12096.7454 186.9020 455079.1591 31.6524 31.2483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3223000 WRITING COORDINATES TO DCD FILE AT STEP 3223000 WRITING COORDINATES TO RESTART FILE AT STEP 3223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3223000 FINISHED WRITING RESTART VELOCITIES SMD 3223100 -15.1704 -6.77483 -26.1797 0 0 -233.908 PRESSURE: 3223100 -11234.6 377.523 86.4171 377.523 -11846.8 291.013 99.2987 322.218 -13025.8 GPRESSURE: 3223100 1043.78 409.743 -31.5897 540.871 479.2 243.676 157.357 491.805 -1199.54 PRESSAVG: 3223100 748.12 183.967 108.115 183.967 498.794 124.067 121.154 148.491 -1208.72 GPRESSAVG: 3223100 739.421 187.623 110.936 194.854 503.369 121.619 131.992 144.92 -1209.16 ENERGY: 3223100 6423.6104 12300.9734 4898.7261 248.0580 -113586.2573 1249.7202 3.8241 0.0000 35279.7146 -53181.6304 309.0989 -88461.3450 -53002.4737 308.1872 -12035.7464 107.8120 454859.9974 12.7314 11.2085 SMD 3223200 -14.5928 -6.5532 -25.9548 0 0 -312.362 PRESSURE: 3223200 -11698.9 367.478 -238.655 367.478 -11466.6 -10.3478 -227.835 19.8717 -13661.9 GPRESSURE: 3223200 702.587 -1.02299 -302.639 128.159 477.667 2.88861 -198.752 101.702 -1514.64 PRESSAVG: 3223200 815.842 188.71 117.23 188.71 454.502 157.032 128.954 189.127 -1317.84 GPRESSAVG: 3223200 815.861 193.589 124.041 170.555 449.657 154.247 119.961 183.377 -1305.73 ENERGY: 3223200 6451.0715 12160.0534 4926.5642 240.4337 -113302.1013 1148.3786 2.6897 0.0000 35162.6365 -53210.2737 308.0732 -88372.9102 -53023.7174 308.7363 -12275.8138 -111.4606 455913.3572 -15.8317 -13.4025 LDB: ============= START OF LOAD BALANCING ============== 45072.2 LDB: ============== END OF LOAD BALANCING =============== 45072.2 SMD 3223300 -14.6601 -6.6635 -26.2957 0 0 -194.311 PRESSURE: 3223300 -11498.2 415.349 391.536 415.349 -12212.9 385.922 398.244 413.846 -13898.4 GPRESSURE: 3223300 886.121 261.746 409.472 183.294 290.203 277.715 182.82 341.902 -1530.91 PRESSAVG: 3223300 910.076 179.632 232.265 179.632 313.446 142.006 241.016 167.118 -1250.31 GPRESSAVG: 3223300 909.71 171.665 236.535 188.417 327.892 141.642 245.98 168.249 -1252.87 ENERGY: 3223300 6486.6899 12201.3896 4923.7526 259.1348 -113446.2573 1276.0161 2.6300 0.0000 35121.4888 -53175.1554 307.7126 -88296.6442 -52989.9188 308.1491 -12536.5115 -118.1953 454841.6380 -8.9300 -5.0877 LDB: ============= START OF LOAD BALANCING ============== 45074.5 LDB: TIME 45074.5 LOAD: AVG 1.51938 MAX 1.54366 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23553 LDB: TIME 45074.5 LOAD: AVG 1.51938 MAX 1.54366 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23553 LDB: ============== END OF LOAD BALANCING =============== 45074.5 SMD 3223400 -15.1071 -6.43101 -26.0923 0 0 -265.294 PRESSURE: 3223400 -11300.1 416.603 -119.1 416.603 -12139.4 86.1764 -107.645 115.93 -13354.9 GPRESSURE: 3223400 993.651 386.538 -186.872 425.154 354.11 145.673 128.342 140.149 -1003.49 PRESSAVG: 3223400 944.464 120.001 195.544 120.001 318.847 76.6133 204.145 106.149 -1204.37 GPRESSAVG: 3223400 944.342 114.698 187.969 134.119 305.536 80.5245 210.721 101.358 -1213.17 ENERGY: 3223400 6352.7278 12295.1932 4927.7823 255.8942 -113354.3555 1198.2426 2.5712 0.0000 35148.0014 -53173.9429 307.9449 -88321.9443 -52994.5751 308.8142 -12264.8168 114.7572 455070.7258 19.6469 12.2359 SMD 3223500 -15.0547 -5.87271 -26.0364 0 0 -285.059 PRESSURE: 3223500 -11531.9 236.022 29.4834 236.022 -11764.5 -39.1636 48.9436 -8.65707 -13474.7 GPRESSURE: 3223500 626.199 214.08 90.8639 100.647 630.442 56.4602 -82.1053 -30.7568 -1212.94 PRESSAVG: 3223500 834.263 107.469 71.8004 107.469 400.876 35.0067 87.9247 67.6883 -1248.06 GPRESSAVG: 3223500 826.571 121.821 71.8355 102.693 405.795 35.6999 84.3184 69.9306 -1241.9 ENERGY: 3223500 6347.1721 12247.4383 4947.7882 230.2214 -113440.7824 1346.5888 3.4931 0.0000 35223.7444 -53094.3359 308.6085 -88318.0803 -52908.3066 308.3665 -12257.0206 14.5665 454789.6220 -4.3078 -3.1779 SMD 3223600 -15.139 -5.69762 -26.292 0 0 -196.616 PRESSURE: 3223600 -10852.2 330.405 264.983 330.405 -12365.1 141.165 274.293 167.378 -13388.1 GPRESSURE: 3223600 778.302 154.154 60.3143 193.876 -201.157 130.763 -40.6879 22.9414 -1586.63 PRESSAVG: 3223600 790.993 116.588 223.795 116.588 378.382 -2.18765 238.751 25.6095 -1148.03 GPRESSAVG: 3223600 797.715 108.768 216.921 113.166 376.73 -4.64884 243.02 25.8597 -1154.5 ENERGY: 3223600 6291.0824 12310.9592 4876.5212 247.9002 -113234.3814 1035.9797 2.5218 0.0000 35350.3049 -53119.1120 309.7174 -88469.4168 -52931.4916 308.8364 -12201.8091 -336.4934 455633.3795 7.1146 6.6491 SMD 3223700 -15.2884 -6.16798 -26.1614 0 0 -242.348 PRESSURE: 3223700 -11512.1 -16.6403 272.999 -16.6403 -10844 174.234 284.311 196.16 -12733.3 GPRESSURE: 3223700 747.566 6.4442 135.464 217.77 1205.11 186.014 346.776 156.849 -867.677 PRESSAVG: 3223700 753.233 83.9082 113.34 83.9082 436.453 -4.19511 120.732 20.7187 -1133.48 GPRESSAVG: 3223700 760.302 89.5215 118.394 77.1825 430.935 0.76327 107.706 30.8047 -1136 ENERGY: 3223700 6358.9337 12342.4773 4921.0995 255.7467 -113306.5171 1166.2440 1.4617 0.0000 35142.8640 -53117.6901 307.8999 -88260.5540 -52931.6005 308.5612 -11696.4936 361.6663 454611.8487 18.7359 18.4128 SMD 3223800 -15.014 -6.07345 -26.2568 0 0 -209.546 PRESSURE: 3223800 -11809.1 -33.3482 315.229 -33.3482 -12362.4 85.5825 336.39 109.411 -13756.2 GPRESSURE: 3223800 523.307 -83.6525 289.888 -49.1203 -255.974 -8.17343 228.137 81.8233 -1895.27 PRESSAVG: 3223800 794.137 97.3051 130.204 97.3051 355.353 124.487 146.172 147.689 -1235.86 GPRESSAVG: 3223800 791.734 90.1679 125.455 107.326 363.059 130.024 156.33 128.537 -1219.11 ENERGY: 3223800 6394.9928 12409.0391 4948.4897 252.1048 -113196.6234 886.7439 2.8876 0.0000 35228.8567 -53073.5087 308.6533 -88302.3654 -52887.6004 307.9812 -12642.5597 -542.6438 456475.9337 -28.7887 -21.4387 SMD 3223900 -14.7798 -6.46073 -26.2372 0 0 -216.722 PRESSURE: 3223900 -11092.4 88.2924 298.353 88.2924 -11341.7 152.232 323.55 171.341 -12617.9 GPRESSURE: 3223900 1129.79 35.7783 244.52 66.6648 898.616 102.857 256.491 94.7858 -474.559 PRESSAVG: 3223900 710.684 58.067 100.303 58.067 504.983 20.6733 121.78 40.4597 -1172.45 GPRESSAVG: 3223900 715.513 63.2181 104.677 51.7514 506.645 12.0634 120.097 63.9318 -1178.1 ENERGY: 3223900 6347.1883 12364.5587 4977.6251 250.2741 -113576.4260 1288.2423 4.4299 0.0000 35309.8824 -53034.2252 309.3632 -88344.1076 -52846.8269 309.6653 -11684.0059 517.9505 455126.3510 14.4056 14.6849 SMD 3224000 -14.3348 -6.3132 -26.3163 0 0 -189.572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3224000 -11729.3 122.113 185.24 122.113 -12118.4 385.815 204.678 406.914 -13643.4 GPRESSURE: 3224000 702.695 157.683 61.9808 95.4286 399.085 194.847 9.60217 155.225 -1287.39 PRESSAVG: 3224000 653.655 15.6856 89.6018 15.6856 442.195 33.0016 111.384 52.1196 -1206.46 GPRESSAVG: 3224000 649.042 2.37318 92.9578 22.4082 439.117 28.1108 100.864 42.0207 -1210.78 TIMING: 3224000 CPU: 45082.9, 0.0228987/step Wall: 45082.9, 0.0228987/step, 25.6656 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3224000 6375.0173 12156.3698 4991.5259 257.5637 -113303.7537 1140.6047 2.6890 0.0000 35280.0578 -53099.9256 309.1019 -88379.9834 -52912.9510 309.4998 -12497.0425 -61.8714 455916.6490 -36.8706 -40.8742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3224000 WRITING COORDINATES TO DCD FILE AT STEP 3224000 WRITING COORDINATES TO RESTART FILE AT STEP 3224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3224000 FINISHED WRITING RESTART VELOCITIES SMD 3224100 -14.4843 -6.49529 -26.4453 0 0 -145.094 PRESSURE: 3224100 -12071.9 183.695 -228.424 183.695 -12041.1 212.056 -205.251 227.102 -13398.1 GPRESSURE: 3224100 603.448 220.53 -262.142 16.3763 533.185 173.275 -42.219 20.9151 -1322.63 PRESSAVG: 3224100 724.658 38.8673 -15.6644 38.8673 319.802 142.144 6.32977 161.046 -1016.97 GPRESSAVG: 3224100 730.26 44.1596 -20.5667 25.547 321.862 151.627 21.6345 162.111 -1014.81 ENERGY: 3224100 6305.1104 12303.9032 4894.4235 241.3200 -113607.8756 1321.8293 2.5883 0.0000 35363.9537 -53174.7471 309.8370 -88538.7008 -52986.7738 308.4608 -12503.6681 -61.9982 455588.3342 9.1628 12.4379 SMD 3224200 -14.6063 -6.35469 -26.0634 0 0 -278.11 PRESSURE: 3224200 -12051 372.782 195.8 372.782 -12061.2 266.142 213.306 279.716 -12205.8 GPRESSURE: 3224200 550.73 275.916 21.1532 328.737 355.69 122.868 -105.494 61.4933 -731.683 PRESSAVG: 3224200 739.023 119.047 3.68652 119.047 351.346 127.224 22.083 144.53 -1065.96 GPRESSAVG: 3224200 729.901 129.301 8.67336 115.795 348.582 121.858 6.15207 142.487 -1070.62 ENERGY: 3224200 6252.7793 12114.0749 5005.5093 227.1809 -113428.6719 1261.0886 2.2651 0.0000 35330.2572 -53235.5166 309.5417 -88565.7739 -53044.3714 309.0731 -12105.9970 58.2457 456242.1728 8.1356 2.6205 SMD 3224300 -14.9148 -6.30726 -25.9876 0 0 -304.812 PRESSURE: 3224300 -11716 325.293 -206.659 325.293 -12285.4 -16.0729 -183.738 -3.83808 -13420.9 GPRESSURE: 3224300 429.776 267.468 -364.703 209.615 161.84 33.8629 -224.941 -65.3251 -1579.27 PRESSAVG: 3224300 742.569 117.146 -14.4996 117.146 452.446 156.153 6.51307 168.584 -1142.55 GPRESSAVG: 3224300 736.708 119.754 -19.7364 122.664 450.965 148.689 15.0491 176.036 -1137.04 ENERGY: 3224300 6369.9980 12210.6647 4906.1028 247.9266 -113397.2095 1201.7787 2.9281 0.0000 35210.6473 -53247.1635 308.4938 -88457.8107 -53058.1310 308.7741 -12474.1205 -329.2184 456934.8396 17.4883 16.8767 SMD 3224400 -15.2326 -6.19068 -25.7722 0 0 -379.99 PRESSURE: 3224400 -11538.4 430.104 -93.975 430.104 -12023.9 -163.897 -75.9467 -148.771 -12976.2 GPRESSURE: 3224400 776.422 84.4513 -197.056 53.9105 187.12 -170.421 -184.282 124.144 -1019.57 PRESSAVG: 3224400 759.873 113.133 -16.1707 113.133 332.19 164.797 4.417 179.846 -1034.31 GPRESSAVG: 3224400 763.836 103.458 -18.0589 113.902 343.84 167.338 14.6833 180.129 -1041.2 ENERGY: 3224400 6291.2576 12276.7367 4894.3574 252.9767 -113573.6544 1373.5477 1.9488 0.0000 35255.7766 -53227.0530 308.8892 -88482.8296 -53041.3376 309.2453 -12179.5042 -18.6771 456328.8285 19.2514 22.1599 SMD 3224500 -14.7563 -6.44371 -25.8345 0 0 -358.697 PRESSURE: 3224500 -11398.6 33.3387 84.2535 33.3387 -12214.3 0.713991 102.598 11.3883 -13331.1 GPRESSURE: 3224500 783.035 -38.8917 64.8966 -95.3976 58.002 84.2375 79.4243 74.0642 -1113.45 PRESSAVG: 3224500 799.413 59.6349 10.8494 59.6349 336.555 93.356 28.2535 105.709 -1123.84 GPRESSAVG: 3224500 799.26 55.3413 18.0444 56.8139 320.029 103.816 17.7232 99.8213 -1115.99 ENERGY: 3224500 6349.2432 12254.6225 4910.9836 245.3052 -113257.3944 1154.6812 2.2210 0.0000 35154.8720 -53185.4657 308.0051 -88340.3377 -52998.7886 308.5208 -12314.6620 -90.8048 456733.6609 4.0429 1.0999 SMD 3224600 -14.8566 -5.60787 -25.6384 0 0 -427.142 PRESSURE: 3224600 -11690 319.592 83.9553 319.592 -12577.3 -162.051 103.745 -155.675 -13163.2 GPRESSURE: 3224600 669.653 128.64 -7.45121 244.031 21.6616 -0.0079432 233.914 -83.3698 -1031.58 PRESSAVG: 3224600 734.271 89.8199 130.158 89.8199 171.973 71.6479 148.519 82.8618 -984.09 GPRESSAVG: 3224600 736.316 92.362 120.985 102.509 179.242 55.1911 147.561 77.6462 -992.273 ENERGY: 3224600 6402.3437 12203.7249 4977.0677 265.1791 -113249.6166 1154.5724 1.7467 0.0000 34964.6342 -53280.3480 306.3384 -88244.9821 -53096.9021 307.7864 -12476.8639 -113.4214 456226.3155 -25.9487 -25.5718 SMD 3224700 -15.0075 -5.91451 -25.9214 0 0 -329.18 PRESSURE: 3224700 -11059 99.8414 303.113 99.8414 -12556.7 251.55 324.445 259.005 -13428.6 GPRESSURE: 3224700 996.901 -1.69223 183.537 -46.0508 36.1507 193.355 255.522 74.4017 -1275.65 PRESSAVG: 3224700 852.15 14.2618 169.567 14.2618 145.901 158.176 190.651 163.701 -977.608 GPRESSAVG: 3224700 854.085 28.567 171.192 4.26224 145.42 163.531 188.721 162.583 -975.642 ENERGY: 3224700 6454.9497 12182.7020 4960.2177 236.5759 -113351.2598 1121.9958 1.8512 0.0000 35154.5873 -53238.3801 308.0026 -88392.9674 -53057.3941 308.3126 -12348.1019 -80.8676 455189.2892 6.8144 7.9545 SMD 3224800 -15.0506 -5.75558 -25.5509 0 0 -458.246 PRESSURE: 3224800 -11701.7 122.054 340.874 122.054 -12345 78.7575 355.241 85.134 -13352.6 GPRESSURE: 3224800 512.498 72.5881 145.702 72.2491 384.461 -16.8645 195.367 114.877 -1530.46 PRESSAVG: 3224800 749.801 87.8196 130.617 87.8196 167.895 61.142 147.718 67.9908 -836.156 GPRESSAVG: 3224800 745.274 83.26 132.963 86.3484 172.648 67.2763 153.692 74.3117 -847.725 ENERGY: 3224800 6402.9421 12112.5637 5016.0154 245.8302 -113283.2627 1215.3208 1.2018 0.0000 35096.7043 -53192.6845 307.4955 -88289.3888 -53011.9276 309.1207 -12466.4172 -211.1656 454887.6915 27.1802 23.3988 SMD 3224900 -14.7136 -5.41176 -25.5118 0 0 -472.167 PRESSURE: 3224900 -11295 -72.1478 330.048 -72.1478 -12144.2 0.483924 337.292 10.8971 -12858.9 GPRESSURE: 3224900 966.082 -112.602 312.678 -137.854 179.824 0.871772 268.54 -164.439 -762.737 PRESSAVG: 3224900 816.193 86.9459 109.798 86.9459 148.123 100.486 120.083 107.616 -969.645 GPRESSAVG: 3224900 813.264 80.3389 106.159 86.7331 136.468 95.584 112.739 101.433 -956.703 ENERGY: 3224900 6347.8571 12098.4841 4985.7746 252.7451 -113260.1518 1228.6962 1.7353 0.0000 35117.2040 -53227.6553 307.6751 -88344.8593 -53045.8367 308.1615 -12099.3861 127.7227 455366.2560 -1.7765 -2.3238 SMD 3225000 -14.8087 -5.05726 -26.3352 0 0 -186.486 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3225000 -10707.8 255.02 52.3665 255.02 -11637.9 371.228 50.4238 377.915 -12371.2 GPRESSURE: 3225000 1349.74 171.983 74.5606 197.452 370.237 107.566 166.332 316.038 -200.388 PRESSAVG: 3225000 803.75 39.6512 88.6119 39.6512 161.493 -0.133677 92.8886 8.03874 -951.747 GPRESSAVG: 3225000 801.313 52.6989 96.8279 46.0322 166.267 6.39103 100.95 6.49556 -958.94 TIMING: 3225000 CPU: 45105.9, 0.0230047/step Wall: 45105.9, 0.0230047/step, 25.7781 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3225000 6329.6076 12119.2967 4971.0186 253.6088 -113539.9019 1478.5265 1.0124 0.0000 35198.9110 -53187.9202 308.3910 -88386.8313 -53002.2857 308.1768 -11572.3135 506.5297 455605.6721 4.4987 2.8800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3225000 WRITING COORDINATES TO DCD FILE AT STEP 3225000 WRITING COORDINATES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART VELOCITIES SMD 3225100 -14.7824 -4.61599 -26.5602 0 0 -108.652 PRESSURE: 3225100 -11489.3 136.341 224.142 136.341 -11489 367.597 229.675 366.487 -12859.7 GPRESSURE: 3225100 632.521 89.5823 134.188 145.687 359.418 222.224 314.076 203.868 -710.593 PRESSAVG: 3225100 631.213 36.4587 73.2764 36.4587 176.196 57.7357 74.0727 61.8048 -918.854 GPRESSAVG: 3225100 636.799 23.099 67.534 40.2519 177.776 62.9922 76.3616 64.2865 -912.24 ENERGY: 3225100 6358.7862 12172.9490 5006.9589 256.8166 -113370.5693 1220.4914 0.4188 0.0000 35208.0818 -53146.0666 308.4713 -88354.1484 -52959.3698 309.2539 -11946.0077 93.7821 456362.4793 -37.1484 -32.5550 SMD 3225200 -14.4264 -5.26199 -25.6751 0 0 -416.477 PRESSURE: 3225200 -11660 61.2513 193.437 61.2513 -12067 140.931 201.617 129.106 -13483.6 GPRESSURE: 3225200 331.096 -58.5242 331.171 -61.6015 71.5223 60.4075 122.803 61.0235 -1398.44 PRESSAVG: 3225200 760.257 -14.4604 141.197 -14.4604 419.889 59.6689 145.958 52.2403 -1129.18 GPRESSAVG: 3225200 766.19 -14.7684 141.339 -10.4566 422.551 57.1725 133.666 50.0922 -1132.9 ENERGY: 3225200 6380.6963 12254.5962 4997.8339 237.4273 -113275.6363 1117.0688 0.6266 0.0000 35227.9294 -53059.4579 308.6452 -88287.3873 -52873.7537 308.8349 -12403.5590 -331.9391 457397.2480 16.9880 18.6133 SMD 3225300 -14.8288 -5.75907 -26.0341 0 0 -292.128 PRESSURE: 3225300 -11061.2 30.139 -203.692 30.139 -11195.1 327.466 -196.302 318.365 -13564 GPRESSURE: 3225300 938.774 -3.31095 -215.397 2.04978 851.367 147.627 -192.164 208.594 -1304.86 PRESSAVG: 3225300 750.899 51.3545 21.6419 51.3545 363.022 92.1505 30.8536 76.0558 -1102.94 GPRESSAVG: 3225300 746.11 45.5973 23.7854 39.6634 365.159 87.5781 25.9433 82.1572 -1096.9 ENERGY: 3225300 6327.8277 12400.0124 5056.9019 258.3415 -113605.7103 1458.5408 0.3222 0.0000 35029.9407 -53073.8230 306.9106 -88103.7637 -52888.4679 309.2071 -11940.0850 161.7601 456985.4540 3.6608 4.7898 SMD 3225400 -14.8006 -5.52885 -25.9686 0 0 -315.223 PRESSURE: 3225400 -11511.4 64.3231 101.064 64.3231 -12017.4 488.917 120.21 489.873 -13370.3 GPRESSURE: 3225400 914.416 141.322 11.2152 191.087 230.846 368.198 -51.8404 276.044 -1044.17 PRESSAVG: 3225400 749.683 27.5382 -30.3778 27.5382 287.669 119.72 -16.3079 119.185 -1100.93 GPRESSAVG: 3225400 754.46 44.9964 -31.4579 23.3946 288.137 120.54 -7.32644 127.094 -1101.96 ENERGY: 3225400 6458.9064 12262.8809 4986.0795 244.4941 -113452.8827 1350.8847 1.8995 0.0000 35116.4548 -53031.2829 307.6685 -88147.7377 -52843.1486 309.0580 -12299.7094 33.6970 457078.2942 -21.1917 -19.7883 SMD 3225500 -15.0419 -5.70527 -25.8955 0 0 -340.965 PRESSURE: 3225500 -11031.6 123.537 -77.3592 123.537 -11930.6 262.564 -62.864 275.767 -12550.6 GPRESSURE: 3225500 958.963 -92.3936 -7.28311 -76.3513 296.748 189.691 -68.3345 183.872 -457.803 PRESSAVG: 3225500 671.649 63.0419 -68.1462 63.0419 384.451 197.86 -49.0603 206.774 -1115.6 GPRESSAVG: 3225500 682.404 55.8981 -65.876 62.3622 373.854 210.592 -46.8461 197.599 -1114.41 ENERGY: 3225500 6370.0569 12148.7692 4976.8730 246.6205 -113336.4408 1376.9245 1.6433 0.0000 35040.1036 -53175.4498 306.9996 -88215.5535 -52989.9620 308.4286 -11837.5821 265.9693 456071.0340 -19.8341 -19.3832 SMD 3225600 -14.9271 -5.74831 -25.6054 0 0 -442.079 PRESSURE: 3225600 -11055.8 -57.383 -188.698 -57.383 -12417.5 400.902 -170.576 405.164 -13236.8 GPRESSURE: 3225600 945.528 -195.678 -276.672 -170.549 17.9106 293.503 -28.8013 299.901 -1133.53 PRESSAVG: 3225600 865.557 -12.6598 -34.2676 -12.6598 323.259 254.676 -19.4347 262.087 -1149.78 GPRESSAVG: 3225600 853.328 -12.1536 -36.7832 -15.4645 327.199 244.992 -18.719 258.032 -1148.07 ENERGY: 3225600 6319.8824 12196.9443 4958.0322 242.4632 -113544.2751 1188.4194 1.7703 0.0000 35365.2735 -53271.4897 309.8485 -88636.7632 -53086.7289 309.0685 -12236.7225 -56.6960 456153.8966 13.0123 10.8189 SMD 3225700 -15.0973 -5.8993 -25.8228 0 0 -366.919 PRESSURE: 3225700 -11502.6 231.494 144.321 231.494 -12380.1 399.399 156.009 407.285 -13751 GPRESSURE: 3225700 719.95 -25.1061 -63.7506 58.599 193.926 354.909 248.294 269.295 -1560.45 PRESSAVG: 3225700 744.241 13.5881 11.7558 13.5881 172.743 258.168 26.7587 266.09 -940.979 GPRESSAVG: 3225700 738.347 13.4262 7.88565 22.241 175.908 256.14 17.706 259.567 -947.798 ENERGY: 3225700 6366.8960 12169.2658 4971.7172 252.5073 -113455.9214 1150.7098 1.8663 0.0000 35380.6833 -53162.2757 309.9835 -88542.9590 -52974.0655 309.7347 -12544.5529 -215.5237 456079.6017 -7.9987 -11.1808 SMD 3225800 -14.6198 -5.9109 -26.0065 0 0 -303.463 PRESSURE: 3225800 -11247.5 277.956 69.7781 277.956 -12602.9 -84.484 81.962 -82.7421 -13647.8 GPRESSURE: 3225800 683.889 30.4597 51.0796 270.61 -259.655 -55.5354 -85.0151 17.5692 -1619.29 PRESSAVG: 3225800 801.785 8.43044 -18.5374 8.43044 253.583 158.718 -7.7185 160.697 -1002.15 GPRESSAVG: 3225800 809.328 13.792 -14.8671 19.7184 245.823 154.911 -0.955009 163.624 -1006.6 ENERGY: 3225800 6396.7000 12282.0939 4930.0435 246.3024 -113086.8412 842.5014 1.9032 0.0000 35293.0582 -53094.2386 309.2158 -88387.2968 -52902.4066 309.7423 -12499.4193 -398.3517 456857.0040 17.7388 16.1843 SMD 3225900 -14.7592 -6.27788 -26.0723 0 0 -280.943 PRESSURE: 3225900 -11114 -374.407 -24.0717 -374.407 -11773.3 77.2481 -16.5486 89.4318 -13152.7 GPRESSURE: 3225900 836.23 -379.451 -80.2552 -339.045 219.754 -8.93567 13.8952 -72.68 -893.445 PRESSAVG: 3225900 668.399 49.0684 11.3642 49.0684 290.633 130.869 22.4968 137.746 -1000.07 GPRESSAVG: 3225900 664.502 40.374 14.2865 48.0185 292.997 131.148 15.4592 148.832 -990.483 ENERGY: 3225900 6354.6582 12249.0851 4949.9399 247.3035 -113339.2615 1230.5157 1.3349 0.0000 35120.1371 -53186.2872 307.7008 -88306.4243 -53003.0121 308.2329 -12013.3390 54.1797 455973.2969 -13.6792 -10.9947 SMD 3226000 -14.6617 -6.16079 -26.0184 0 0 -300.017 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3226000 -11366.3 102.486 -103.461 102.486 -11974 42.2538 -91.5382 53.5223 -13177.9 GPRESSURE: 3226000 637.172 103.299 133.447 -3.38224 224.129 24.7998 5.35878 -1.58514 -991.981 PRESSAVG: 3226000 845.938 -17.2823 14.1161 -17.2823 255.582 134.207 24.07 144.583 -1120.67 GPRESSAVG: 3226000 848.741 -11.9207 7.36608 -23.3811 259.148 144.892 28.5113 129.817 -1121.19 TIMING: 3226000 CPU: 45128.9, 0.0229655/step Wall: 45128.9, 0.0229655/step, 25.7277 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3226000 6403.3341 12265.8842 4914.3082 242.9237 -113485.9574 1137.6684 1.8804 0.0000 35381.5081 -53138.4504 309.9908 -88519.9586 -52956.0670 309.0529 -12172.7399 -43.5600 456323.7153 -6.3823 -4.4321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3226000 WRITING COORDINATES TO DCD FILE AT STEP 3226000 WRITING COORDINATES TO RESTART FILE AT STEP 3226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3226000 FINISHED WRITING RESTART VELOCITIES SMD 3226100 -14.7651 -6.36084 -26.3588 0 0 -182.121 PRESSURE: 3226100 -10833.8 6.89993 284.48 6.89993 -11520.6 -61.4274 293.757 -53.9973 -13789.5 GPRESSURE: 3226100 901.647 100.509 380.488 172.718 468.673 141.542 117.222 180.452 -1407.61 PRESSAVG: 3226100 736.762 68.9851 54.4196 68.9851 299.553 112.094 66.6602 121.595 -1105.41 GPRESSAVG: 3226100 733.739 67.1995 57.9544 72.5341 302.757 102.781 71.02 127.211 -1094.29 ENERGY: 3226100 6317.4835 12218.1905 4962.8828 250.5484 -113349.8258 1166.1028 2.2533 0.0000 35313.0972 -53119.2674 309.3914 -88432.3645 -52934.3590 309.2673 -12047.9631 -12.4300 456131.9077 -23.0314 -19.2639 SMD 3226200 -14.5217 -6.22969 -26.2077 0 0 -234.941 PRESSURE: 3226200 -11852.8 -102.771 102.208 -102.771 -11914.5 -164.334 115.733 -154.541 -13597.8 GPRESSURE: 3226200 197.422 12.2086 289.552 3.34993 274.354 67.1524 77.0564 -55.6993 -1460.48 PRESSAVG: 3226200 738.732 -3.16447 28.2339 -3.16447 305.662 40.979 39.4972 49.0959 -1150.79 GPRESSAVG: 3226200 747.541 6.30258 31.1742 -7.0308 308.882 43.714 34.722 58.9123 -1164.39 ENERGY: 3226200 6339.3084 12271.0532 4968.7706 238.9950 -113163.6247 1017.3141 2.0284 0.0000 35248.6473 -53077.5076 308.8267 -88326.1549 -52889.9200 308.7534 -12455.0202 -329.5695 456653.3402 -35.4637 -35.9883 SMD 3226300 -15.078 -6.60191 -25.8524 0 0 -358.71 PRESSURE: 3226300 -10640.7 -147.057 242.315 -147.057 -11569.8 -212.027 260.325 -194.984 -13058.9 GPRESSURE: 3226300 1484.24 -150.636 29.6536 -117.212 819.987 -52.3269 166.685 15.8664 -801.942 PRESSAVG: 3226300 830.978 -63.3376 46.7936 -63.3376 375.181 -87.5739 64.2932 -71.0717 -1174.2 GPRESSAVG: 3226300 827.819 -75.5982 44.4455 -67.3283 377.234 -86.6934 66.9258 -69.8726 -1178.37 ENERGY: 3226300 6325.9758 12372.1004 4985.3278 253.0968 -113503.1296 1363.2204 2.3451 0.0000 35181.0132 -53020.0501 308.2342 -88201.0633 -52831.4638 309.3528 -11756.4624 500.7632 454743.4955 10.6522 8.8933 SMD 3226400 -14.8232 -6.36673 -25.85 0 0 -359.884 PRESSURE: 3226400 -11871.8 -138.305 97.2954 -138.305 -12356.2 -207.006 115.522 -200.266 -13639.7 GPRESSURE: 3226400 301.901 -38.4934 -107.362 40.6987 -68.8125 -138.295 -87.044 -258.059 -1573.64 PRESSAVG: 3226400 723.379 -130.781 9.39378 -130.781 510.804 53.0898 29.1049 63.1625 -1132.8 GPRESSAVG: 3226400 706.691 -122.789 13.9397 -131.193 509.757 57.2307 30.2172 48.9574 -1133.12 ENERGY: 3226400 6392.2703 12333.3939 5001.7178 237.0750 -113023.2996 841.0151 3.1892 0.0000 35184.3323 -53030.3062 308.2632 -88214.6384 -52844.9462 309.2941 -12622.5641 -446.8517 455140.7707 33.7933 27.7760 SMD 3226500 -14.6752 -5.77938 -26.2112 0 0 -234.758 PRESSURE: 3226500 -11246.8 -288.691 193.043 -288.691 -12132.5 50.3251 208.818 60.9961 -13058.6 GPRESSURE: 3226500 1087.35 -95.8111 -146.274 -42.8697 83.3381 118.797 2.16608 -2.73147 -846.796 PRESSAVG: 3226500 723.676 -65.3242 -33.8066 -65.3242 379.165 8.94986 -18.4286 15.9692 -1087.19 GPRESSAVG: 3226500 729.618 -71.1702 -43.1151 -52.8804 378.27 -2.59554 -14.2173 26.2381 -1078.66 ENERGY: 3226500 6301.2982 12334.3082 4984.5878 243.0560 -113318.2830 1031.6730 2.2384 0.0000 35487.3967 -52933.7247 310.9185 -88421.1214 -52746.5962 309.8982 -12146.0005 107.9646 454032.6651 5.2157 9.7434 SMD 3226600 -14.7819 -6.001 -25.7991 0 0 -378.287 PRESSURE: 3226600 -11517 -354.177 -162.475 -354.177 -11817.3 -18.9576 -146.941 -8.1242 -13370 GPRESSURE: 3226600 599.77 -213.271 -96.5842 -263.729 412.029 141.939 -10.5202 117.102 -1059.57 PRESSAVG: 3226600 711.9 6.0546 46.6224 6.0546 380.506 119.385 63.2962 133.516 -1039.52 GPRESSAVG: 3226600 710.367 7.80404 48.932 -3.10327 377.122 130.732 64.7857 134.428 -1039.96 ENERGY: 3226600 6339.6718 12230.2536 4919.6545 252.3594 -113241.5130 1239.1815 1.9016 0.0000 35208.3120 -53050.1787 308.4733 -88258.4908 -52860.5345 309.7123 -12234.7631 -15.9247 455114.7378 17.6279 15.8438 SMD 3226700 -15.0828 -6.42743 -25.8563 0 0 -358.75 PRESSURE: 3226700 -11254.4 -88.2348 -198.908 -88.2348 -12157.7 97.4987 -186.389 97.477 -13403.3 GPRESSURE: 3226700 817.88 -25.6134 -110.222 -6.61723 387.383 175.036 21.8904 237.613 -1189.19 PRESSAVG: 3226700 654.993 -126.027 -59.3703 -126.027 412.839 72.9317 -45.7617 78.2022 -1004.95 GPRESSAVG: 3226700 654.417 -121.979 -62.6071 -127.559 418.319 73.374 -41.1206 70.719 -1007.55 ENERGY: 3226700 6356.7880 12372.5943 4951.3163 240.0171 -113045.8110 949.0500 0.7647 0.0000 35175.1776 -53000.1030 308.1830 -88175.2806 -52812.5105 309.5729 -12271.7969 5.3569 455483.5767 20.9596 21.7290 SMD 3226800 -14.6426 -6.61414 -26.1218 0 0 -266.857 PRESSURE: 3226800 -11498.7 -410.915 70.2514 -410.915 -11998.2 31.6764 82.5389 28.6284 -13345.8 GPRESSURE: 3226800 767.546 -357.845 111.808 -256.12 792.931 35.7965 158.107 140.73 -1156.43 PRESSAVG: 3226800 727.132 -197.243 95.9343 -197.243 371.02 136.094 106.845 135.648 -1112.12 GPRESSAVG: 3226800 737.809 -200.637 102.447 -200.801 366.093 134.343 95.3824 136.582 -1122.39 ENERGY: 3226800 6413.7597 12287.4512 4975.3189 246.5350 -113396.6394 1220.8626 0.7328 0.0000 35282.6692 -52969.3100 309.1248 -88251.9792 -52785.3793 309.9917 -12280.8952 134.6837 454451.6112 -4.6575 -6.1615 SMD 3226900 -14.2029 -6.49731 -26.5262 0 0 -126.727 PRESSURE: 3226900 -11481.2 116.045 221.532 116.045 -12421.1 -106.21 235.316 -105.998 -13246.9 GPRESSURE: 3226900 537.403 73.4858 249.173 62.7698 71.9895 -62.4819 378.728 -61.3702 -1067.47 PRESSAVG: 3226900 710.964 -121.509 104.794 -121.509 405.368 94.5848 120.409 91.0411 -1199.53 GPRESSAVG: 3226900 701.645 -125.986 112.108 -109.061 401.256 93.7265 116.742 99.5811 -1197.75 ENERGY: 3226900 6388.0134 12419.0443 4973.9934 234.3930 -113372.3695 1195.0960 1.1527 0.0000 35264.6013 -52896.0755 308.9665 -88160.6768 -52711.9319 309.4115 -12383.0688 -152.6912 454691.9540 -27.7331 -31.6175 SMD 3227000 -14.4406 -6.24229 -26.3999 0 0 -170.94 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3227000 -10821 -264.368 31.6225 -264.368 -11425.7 -45.0673 43.3962 -43.204 -12570.5 GPRESSURE: 3227000 1197.9 -95.1924 27.2849 -235.639 1063.17 17.1114 4.55821 141.261 -521.123 PRESSAVG: 3227000 645.848 29.4872 5.31707 29.4872 389.458 87.5173 17.9747 88.3315 -1126.65 GPRESSAVG: 3227000 644.169 32.3305 -0.277907 23.8445 389.658 96.7354 33.0496 79.4041 -1122.42 TIMING: 3227000 CPU: 45151.8, 0.0229863/step Wall: 45151.8, 0.0229863/step, 25.7447 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3227000 6400.0171 12268.7535 5037.5411 266.2514 -113390.8269 1394.9114 2.0913 0.0000 35059.7249 -52961.5362 307.1715 -88021.2611 -52782.5160 309.2476 -11605.7182 579.9824 454174.5842 -30.4467 -29.5309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3227000 WRITING COORDINATES TO DCD FILE AT STEP 3227000 WRITING COORDINATES TO RESTART FILE AT STEP 3227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3227000 FINISHED WRITING RESTART VELOCITIES SMD 3227100 -14.7192 -6.31933 -25.9866 0 0 -314.87 PRESSURE: 3227100 -11454.1 147.724 319.894 147.724 -12327 205.103 330.26 215.958 -13617.3 GPRESSURE: 3227100 531.229 47.3527 70.9898 182.926 50.8449 306.745 242.71 153.046 -1583.22 PRESSAVG: 3227100 716.196 -18.2501 46.2651 -18.2501 249.542 111.67 54.0881 117.342 -942.634 GPRESSAVG: 3227100 722.757 -19.0381 50.3828 -11.581 253.453 99.7085 45.1062 112.443 -936.788 ENERGY: 3227100 6537.7553 12349.7320 4947.0539 244.5455 -113288.6301 1112.7120 1.4958 0.0000 35175.1594 -52920.1762 308.1829 -88095.3356 -52740.8157 309.7572 -12466.1551 -333.7140 454865.2541 7.7014 13.1405 SMD 3227200 -15.2384 -6.55859 -26.1164 0 0 -270.129 PRESSURE: 3227200 -11903.8 61.5907 187.463 61.5907 -11811.1 436.886 198.155 451.288 -13290.9 GPRESSURE: 3227200 543.092 1.65304 141.838 -68.5266 385.718 269.717 33.3503 436.848 -987.708 PRESSAVG: 3227200 763.085 -30.218 116.843 -30.218 300.762 91.7948 127.04 104.819 -999.77 GPRESSAVG: 3227200 768.306 -33.5026 107.435 -35.0313 296.949 89.8459 121.736 111.949 -1007.44 ENERGY: 3227200 6345.1246 12269.4155 4960.9692 230.6659 -113425.8518 1171.0758 1.7768 0.0000 35505.6240 -52941.1999 311.0782 -88446.8239 -52756.2553 310.5441 -12335.2596 -19.6328 454643.1013 21.3591 19.2709 LDB: ============= START OF LOAD BALANCING ============== 45164 LDB: ============== END OF LOAD BALANCING =============== 45164 SMD 3227300 -15.082 -6.14013 -25.9749 0 0 -319.625 PRESSURE: 3227300 -11502.2 20.4726 -205.712 20.4726 -11429.4 167.396 -190.137 181.117 -12647.6 GPRESSURE: 3227300 777.031 -54.3821 -71.2425 -27.3205 896.904 -103.018 -14.4463 148.525 -490.61 PRESSAVG: 3227300 708.93 50.021 71.033 50.021 337.577 24.8197 82.722 38.8018 -1018.26 GPRESSAVG: 3227300 694.726 49.248 70.9687 44.9086 335.526 26.403 97.9803 37.5788 -1010.92 ENERGY: 3227300 6361.6861 12436.1953 4980.7636 239.6703 -113414.3425 1019.3715 2.1516 0.0000 35320.8549 -53053.6492 309.4594 -88374.5041 -52868.7449 309.8290 -11859.7385 394.4419 454117.9046 9.4164 6.4456 LDB: ============= START OF LOAD BALANCING ============== 45166.3 LDB: TIME 45166.3 LOAD: AVG 1.5136 MAX 1.55378 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23025 LDB: TIME 45166.3 LOAD: AVG 1.5136 MAX 1.55378 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23025 LDB: ============== END OF LOAD BALANCING =============== 45166.3 SMD 3227400 -14.7262 -5.79216 -26.0771 0 0 -284.481 PRESSURE: 3227400 -11518.8 131.374 292.156 131.374 -11999.1 -35.6236 304.602 -26.7489 -13446.8 GPRESSURE: 3227400 653.545 175.296 334.34 177.406 192.232 -68.9486 163.483 -72.0187 -1224.31 PRESSAVG: 3227400 779.992 23.6591 186.592 23.6591 345.814 85.5422 200.899 99.3259 -1245.85 GPRESSAVG: 3227400 786.244 32.4955 189.224 30.8636 343.802 92.9948 193.618 94.7447 -1244.96 ENERGY: 3227400 6389.8928 12301.3303 4921.1030 243.1702 -113287.4470 1116.9852 1.4676 0.0000 35192.8230 -53120.6749 308.3376 -88313.4979 -52937.6731 309.1456 -12321.5578 -126.1787 454008.1759 -40.0148 -38.3040 SMD 3227500 -14.5808 -5.21901 -26.4045 0 0 -171.104 PRESSURE: 3227500 -11216.5 211.652 206.281 211.652 -11770.9 -35.1369 213.263 -13.4925 -12809.3 GPRESSURE: 3227500 783.21 78.9754 113.391 110.922 485.548 131.15 -2.69236 -110.149 -564.403 PRESSAVG: 3227500 736.399 108.316 217.536 108.316 543.159 -23.4763 225.767 -13.1578 -1198.95 GPRESSAVG: 3227500 740.643 105.006 216.859 104.044 543.361 -31.7286 214.413 -8.18551 -1197.15 ENERGY: 3227500 6222.6823 12286.4623 4975.5727 249.8787 -113289.3946 1017.1935 3.0037 0.0000 35274.0142 -53260.5872 309.0490 -88534.6014 -53068.9115 308.9502 -11932.2238 234.7851 454239.1556 26.8681 28.9505 SMD 3227600 -14.9915 -5.64764 -26.2911 0 0 -210.84 PRESSURE: 3227600 -11784.3 472.484 337.08 472.484 -12434.5 168.041 347.635 182.943 -13876.2 GPRESSURE: 3227600 377.805 212.768 223.859 58.084 74.5245 114.377 317.787 211.449 -1626.89 PRESSAVG: 3227600 685.085 16.4651 143.306 16.4651 469.833 91.9159 151.873 110.572 -1158.11 GPRESSAVG: 3227600 692.151 10.3708 146.413 21.9764 481.597 85.5058 157.917 114.341 -1158.67 ENERGY: 3227600 6359.9560 12214.9300 4923.9240 246.3643 -113382.4152 1078.6272 1.7622 0.0000 35322.5931 -53234.2584 309.4746 -88556.8515 -53047.0013 310.0257 -12698.3245 -391.5208 455617.1790 -1.0634 5.0254 SMD 3227700 -14.9048 -5.62878 -26.3591 0 0 -187.575 PRESSURE: 3227700 -11247.7 434.029 -175.57 434.029 -11659.7 208.38 -163.972 223.02 -13121 GPRESSURE: 3227700 1159.35 282.081 -160.966 169.199 602.916 196.86 -67.1637 181.734 -885.962 PRESSAVG: 3227700 686.814 37.1663 53.3975 37.1663 524.593 11.5244 64.4217 25.4486 -1190.15 GPRESSAVG: 3227700 689.002 37.2021 51.3244 38.4389 511.242 16.2746 63.4798 20.3278 -1192.09 ENERGY: 3227700 6351.7454 12212.8524 4998.0736 250.5611 -113414.2116 1256.3456 1.9126 0.0000 35087.5992 -53255.1218 307.4157 -88342.7210 -53070.0608 309.5406 -12009.4564 292.1015 454607.9445 7.0845 2.7171 SMD 3227800 -15.0141 -5.74831 -26.4157 0 0 -168.252 PRESSURE: 3227800 -11963 206.665 -477.346 206.665 -12264.7 -16.4652 -467.561 -5.2016 -13754.1 GPRESSURE: 3227800 737.988 -37.1654 -389.388 12.5046 442.258 146.075 -353.348 211.207 -1197.36 PRESSAVG: 3227800 759.498 30.0248 -45.5427 30.0248 420.283 0.265391 -32.156 10.2098 -1167.98 GPRESSAVG: 3227800 754.155 32.3837 -43.0746 24.6238 429.567 8.58154 -29.4167 5.07886 -1175.43 ENERGY: 3227800 6376.8523 12251.0615 4997.7624 244.4617 -113398.4611 1142.8068 1.2435 0.0000 35176.6723 -53207.6006 308.1961 -88384.2729 -53029.3172 308.3332 -12660.6143 -5.7059 455283.3743 3.9325 2.7651 SMD 3227900 -15.0796 -5.86825 -26.6092 0 0 -101.372 PRESSURE: 3227900 -12405.8 60.2849 -14.806 60.2849 -12466.8 -259.904 6.78754 -246.476 -13283.3 GPRESSURE: 3227900 179.513 121.35 -53.9263 -1.37464 -27.8416 -466.562 -124.342 -20.6406 -1098.86 PRESSAVG: 3227900 737.75 58.8625 68.452 58.8625 378.264 -89.6361 83.5999 -79.5806 -1221.02 GPRESSAVG: 3227900 730.804 62.4956 65.6592 56.1175 371.908 -93.8449 87.6671 -66.1251 -1222.56 ENERGY: 3227900 6477.1333 12070.3359 4988.5491 237.9906 -113295.5331 1136.7608 4.6299 0.0000 35223.9808 -53156.1526 308.6106 -88380.1334 -52964.2665 309.3597 -12718.6366 -315.7292 454776.3077 -35.0012 -39.9510 SMD 3228000 -14.971 -5.69316 -26.4112 0 0 -170.497 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3228000 -11037.3 -56.9685 269.135 -56.9685 -11717.4 196.014 288.314 207.362 -12662.9 GPRESSURE: 3228000 1088.58 -61.4824 -18.4078 167.097 478.626 73.3926 43.8334 9.52403 -704.774 PRESSAVG: 3228000 914.937 -81.7919 60.8391 -81.7919 278.651 23.5776 79.6042 39.5911 -1131.46 GPRESSAVG: 3228000 909.075 -89.1393 62.3165 -78.3206 276.541 10.1313 76.1849 42.124 -1133.75 TIMING: 3228000 CPU: 45174.8, 0.0229355/step Wall: 45174.8, 0.0229355/step, 25.6814 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3228000 6299.0496 12263.0315 5013.7948 216.4076 -113248.9834 1127.7993 3.7580 0.0000 35075.3141 -53249.8284 307.3081 -88325.1425 -53064.7017 309.3013 -11805.8611 287.4786 455616.6203 20.7109 17.2886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3228000 WRITING COORDINATES TO DCD FILE AT STEP 3228000 WRITING COORDINATES TO RESTART FILE AT STEP 3228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3228000 FINISHED WRITING RESTART VELOCITIES SMD 3228100 -14.8108 -5.46003 -26.1775 0 0 -252.035 PRESSURE: 3228100 -11768.4 -279.957 -36.9887 -279.957 -12203.5 119.338 -12.1071 129.999 -13694.9 GPRESSURE: 3228100 225.888 -21.9894 127.32 153.533 -84.1311 45.4233 61.7484 148.004 -1526.8 PRESSAVG: 3228100 795.018 54.2235 -21.401 54.2235 313.131 -69.4489 -1.75032 -61.2134 -1088.99 GPRESSAVG: 3228100 792.119 58.0566 -15.2889 52.4887 320.136 -59.2343 5.1986 -60.8848 -1081.88 ENERGY: 3228100 6434.6046 12356.9019 5008.0064 237.1405 -113254.4408 877.1252 4.4469 0.0000 35053.9032 -53282.3122 307.1205 -88336.2153 -53090.7116 308.2640 -12555.5873 -461.6818 455331.8651 6.3855 10.1254 SMD 3228200 -14.9265 -5.99256 -26.4805 0 0 -147.136 PRESSURE: 3228200 -11161.8 -104.487 23.8284 -104.487 -11421 -148.488 48.5625 -144.918 -12933.9 GPRESSURE: 3228200 912.136 -136.379 150.994 25.4845 494.21 5.94918 -5.63507 14.4424 -978.358 PRESSAVG: 3228200 689.835 -16.5229 -52.1734 -16.5229 275.21 -18.2454 -28.2145 -9.3331 -1001.33 GPRESSAVG: 3228200 703.199 -6.5101 -56.9779 -9.75601 269.054 -13.7584 -33.475 -7.30841 -1000.12 ENERGY: 3228200 6385.8326 12170.2427 4989.5869 236.9534 -113361.4885 1081.9986 3.5457 0.0000 35228.6458 -53264.6827 308.6515 -88493.3285 -53080.1742 309.1144 -11838.8955 142.6623 454926.7767 -12.0953 -9.2894 SMD 3228300 -14.9896 -6.65375 -26.1572 0 0 -259.768 PRESSURE: 3228300 -11379 295.781 -125.184 295.781 -11362.6 352.157 -95.822 364.261 -13330.9 GPRESSURE: 3228300 928.341 274.888 -38.2188 136.717 578.256 253.017 -69.3102 468.004 -1056.54 PRESSAVG: 3228300 733.704 -3.75855 102.79 -3.75855 453.972 -29.3283 127.654 -23.232 -1125.84 GPRESSAVG: 3228300 733.277 -9.21461 104.783 -10.9582 455.702 -39.2832 125.665 -25.8302 -1124.96 ENERGY: 3228300 6326.6773 12153.0883 4969.8449 236.7465 -113691.1984 1375.3782 3.6095 0.0000 35263.1963 -53362.6574 308.9542 -88625.8537 -53173.3207 308.5508 -12024.1897 150.0205 454845.7698 20.6126 21.3395 SMD 3228400 -15.1758 -6.60427 -26.3395 0 0 -196.815 PRESSURE: 3228400 -11990.3 -149.177 -101.8 -149.177 -12260.5 -46.5652 -80.151 -42.5206 -13672.4 GPRESSURE: 3228400 176.299 -85.223 -126.956 17.7345 89.0154 33.953 -173.16 21.294 -1568.68 PRESSAVG: 3228400 720.902 25.2653 66.2432 25.2653 317.562 -36.0127 94.0109 -30.3987 -1070.11 GPRESSAVG: 3228400 722.696 22.255 67.5494 28.9937 322.686 -28.9052 90.7937 -25.7645 -1067.1 ENERGY: 3228400 6354.0205 12302.4480 5047.6271 238.6316 -113387.5736 1044.1127 3.0267 0.0000 35069.4127 -53328.2944 307.2564 -88397.7070 -53146.4188 308.2721 -12641.0653 -434.4563 455909.3961 -10.5478 -7.2393 SMD 3228500 -15.5505 -6.15642 -26.4924 0 0 -144.032 PRESSURE: 3228500 -11345.3 -63.1155 114.998 -63.1155 -12308.8 -81.807 128.744 -78.1521 -13220.9 GPRESSURE: 3228500 837.686 -51.2833 201.261 72.9255 176.203 -261.105 209.169 61.9845 -1053.46 PRESSAVG: 3228500 725.94 -86.39 55.235 -86.39 317.195 4.11438 72.3355 5.43116 -1041.22 GPRESSAVG: 3228500 721.047 -84.7161 46.988 -90.3024 317.155 -4.40517 79.4204 3.54025 -1049.32 ENERGY: 3228500 6405.3087 12201.9834 4984.9758 239.7706 -113697.4959 1343.6442 2.7519 0.0000 35225.2410 -53293.8203 308.6217 -88519.0613 -53118.1526 308.5699 -12291.6646 -13.1892 455018.1163 0.6379 -3.7065 SMD 3228600 -15.6644 -5.34856 -26.2552 0 0 -226.793 PRESSURE: 3228600 -11949.6 3.73416 56.4255 3.73416 -11716.9 124.557 65.853 128.869 -13239.7 GPRESSURE: 3228600 550.569 50.4343 54.5775 -70.6234 566.684 25.6855 -28.5456 62.0069 -1043.98 PRESSAVG: 3228600 691.174 -47.158 75.3582 -47.158 321.257 -3.03082 86.5984 0.713595 -939.17 GPRESSAVG: 3228600 678.426 -51.8789 76.0458 -51.1779 321.073 1.61913 85.5977 -6.28657 -941.511 ENERGY: 3228600 6293.0598 12292.2676 4986.9286 257.6141 -113498.4339 1295.5566 1.1006 0.0000 35071.1875 -53300.7192 307.2719 -88371.9067 -53115.3908 308.5834 -12302.0846 24.4232 454835.7210 24.4202 19.3292 SMD 3228700 -16.1423 -5.76525 -26.2323 0 0 -235.094 PRESSURE: 3228700 -11904.3 -137.932 100.46 -137.932 -12237.8 452.472 116.976 461.9 -13270.9 GPRESSURE: 3228700 385.416 28.175 167.218 -189.357 128.069 371.435 -4.81861 310.799 -1190.95 PRESSAVG: 3228700 772.536 -1.00983 50.3014 -1.00983 320.4 101.618 62.9599 108.264 -1142.48 GPRESSAVG: 3228700 787.078 2.92457 54.9612 14.6949 318.142 105.417 55.9648 110.456 -1137.3 ENERGY: 3228700 6393.6788 12252.4651 4991.3292 237.7405 -113134.8704 1011.7293 2.8936 0.0000 34915.5262 -53329.5076 305.9081 -88245.0339 -53149.0386 307.6180 -12471.0030 -225.8230 455985.3515 -16.5147 -10.6944 SMD 3228800 -15.9519 -5.92776 -26.3188 0 0 -205.366 PRESSURE: 3228800 -11058.6 89.5183 33.6672 89.5183 -11681.8 362.021 53.5972 365.519 -13124.2 GPRESSURE: 3228800 904.394 93.3497 -121.326 115.646 673.885 113.024 4.6184 266.416 -1222.7 PRESSAVG: 3228800 749.801 -9.46821 84.3696 -9.46821 274.716 48.7506 104.258 53.1393 -1019.15 GPRESSAVG: 3228800 737.39 -0.806264 78.3892 -24.5266 281.476 53.7752 110.428 34.9083 -1026.96 ENERGY: 3228800 6361.4464 12180.3240 4880.6009 242.7733 -113396.4644 1255.5416 2.8944 0.0000 35172.0698 -53300.8139 308.1558 -88472.8837 -53117.1035 306.8686 -11954.8878 118.5267 455634.9923 1.7881 -2.6984 SMD 3228900 -15.9713 -6.0878 -25.9642 0 0 -328.927 PRESSURE: 3228900 -11145.4 465.881 -76.9455 465.881 -12228.2 -263.902 -54.3091 -260.41 -12964.4 GPRESSURE: 3228900 700.268 233.592 -59.2002 274.184 52.6652 -241.207 14.0923 53.9447 -1215.19 PRESSAVG: 3228900 656.011 46.9987 116.174 46.9987 374.035 -31.0803 134.657 -26.4334 -1055.28 GPRESSAVG: 3228900 663.154 46.9695 117.086 49.2868 369.328 -42.7557 129.774 -9.81565 -1050.87 ENERGY: 3228900 6421.7990 12200.1769 4991.4672 246.4984 -113444.1879 1247.9205 2.5667 0.0000 34998.3615 -53335.3976 306.6339 -88333.7592 -53156.5478 308.6888 -12112.6727 -154.0860 455470.5765 -8.4098 -6.1304 SMD 3229000 -15.8426 -6.66421 -26.0456 0 0 -300.969 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3229000 -11234.5 229.722 -322.625 229.722 -10749.4 177.635 -303.71 173.226 -13043 GPRESSURE: 3229000 1029.32 97.7236 -191.995 37.6267 882.809 232.533 213.943 96.7465 -872.87 PRESSAVG: 3229000 592.644 97.9204 111.061 97.9204 456.693 73.0031 129.323 74.306 -1142.65 GPRESSAVG: 3229000 601.062 97.4485 107.836 97.7057 450.643 73.8772 131.926 73.2373 -1137.16 TIMING: 3229000 CPU: 45197.6, 0.0228652/step Wall: 45197.6, 0.0228652/step, 25.5963 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3229000 6352.2430 12196.1453 4987.1886 237.7754 -113375.4550 1141.9444 1.6667 0.0000 35114.2975 -53344.1940 307.6496 -88458.4915 -53161.0930 308.1257 -11675.6163 346.4189 454776.0859 -31.1040 -28.4837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3229000 WRITING COORDINATES TO DCD FILE AT STEP 3229000 WRITING COORDINATES TO RESTART FILE AT STEP 3229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3229000 FINISHED WRITING RESTART VELOCITIES SMD 3229100 -16.1168 -6.75836 -26.0495 0 0 -299.986 PRESSURE: 3229100 -11774.9 157.425 7.32538 157.425 -11888.1 132.907 24.5784 129.463 -13654.7 GPRESSURE: 3229100 568.645 -73.0248 199.695 -27.3305 480.537 -26.369 -2.48652 -24.1536 -1334.38 PRESSAVG: 3229100 548.185 6.68463 117.043 6.68463 443.273 163.012 135.02 158.238 -943.267 GPRESSAVG: 3229100 552.242 1.47535 126.315 14.3785 448.296 174.983 129.978 149.532 -945.664 ENERGY: 3229100 6275.3500 12309.6965 4989.8121 250.3425 -113416.2628 1130.7452 1.0834 0.0000 35208.8501 -53250.3830 308.4780 -88459.2331 -53071.8905 308.4250 -12439.2246 -95.0661 454616.1724 16.0636 18.2912 SMD 3229200 -15.9614 -6.75353 -26.1213 0 0 -275.374 PRESSURE: 3229200 -11668.5 54.9448 31.0373 54.9448 -12074.1 172.112 45.6342 167.218 -13125.5 GPRESSURE: 3229200 687.747 -4.75022 -201.297 31.0587 420.755 70.752 -22.1974 1.79338 -640.758 PRESSAVG: 3229200 651.558 62.3504 91.67 62.3504 393.115 81.703 109.714 79.4043 -1141.72 GPRESSAVG: 3229200 642.384 56.6763 89.8274 66.6625 409.846 81.9715 114.182 82.6459 -1144.41 ENERGY: 3229200 6369.3916 12149.2457 4954.8227 235.4541 -113420.8085 1109.2386 0.7805 0.0000 35246.8725 -53355.0028 308.8112 -88601.8753 -53168.2167 308.3444 -12289.3664 155.9145 454755.7860 -32.3494 -30.7272 SMD 3229300 -15.8667 -6.05165 -26.2479 0 0 -231.756 PRESSURE: 3229300 -12035.2 384.925 80.5552 384.925 -12460.7 163.653 90.3296 167.71 -13778.4 GPRESSURE: 3229300 493.888 96.7979 -71.3076 220.539 -49.5163 48.1618 149.79 95.6395 -1365.28 PRESSAVG: 3229300 746.681 138.962 32.7304 138.962 361.064 40.5602 43.1744 41.7381 -1003.21 GPRESSAVG: 3229300 747.929 145.125 36.4634 123.697 342.781 24.8448 38.6524 56.4746 -997.675 ENERGY: 3229300 6511.4131 12236.8034 4979.1990 215.7640 -113222.5665 1012.4098 0.5104 0.0000 34935.1284 -53331.3384 306.0799 -88266.4668 -53153.7769 308.5856 -12758.0976 -306.9694 455917.6770 34.8465 31.0120 SMD 3229400 -15.3364 -5.49986 -26.422 0 0 -171.625 PRESSURE: 3229400 -12089.8 272.355 -67.8437 272.355 -12470.7 119.652 -67.524 131.285 -13247.4 GPRESSURE: 3229400 686.885 192.477 -115.143 149.896 350.689 12.9863 -139.084 218.059 -938.018 PRESSAVG: 3229400 593.057 83.3053 24.0441 83.3053 322.428 211.986 33.8423 219.284 -978.103 GPRESSAVG: 3229400 591.438 85.743 15.2343 92.1573 325.395 224.556 45.1181 199.948 -991.649 ENERGY: 3229400 6291.4865 12308.9723 4972.7943 237.6636 -113347.2696 1075.8237 2.2955 0.0000 35008.3030 -53449.9308 306.7210 -88458.2338 -53267.8145 307.9717 -12602.6310 33.1853 455836.7223 -20.8728 -24.9390 SMD 3229500 -14.7621 -4.62577 -26.889 0 0 -9.73333 PRESSURE: 3229500 -11320.1 155.093 344.565 155.093 -11552.3 83.8324 350.518 93.8626 -13241.3 GPRESSURE: 3229500 956.732 50.3244 169.021 27.4447 660.352 94.1634 233.499 145.637 -886.243 PRESSAVG: 3229500 574.006 77.1413 16.5049 77.1413 372.512 200.637 19.6772 212.113 -982.112 GPRESSAVG: 3229500 569.741 67.0487 15.8777 74.5615 368.436 186.038 11.07 229.656 -982.165 ENERGY: 3229500 6266.9396 12251.6030 5031.3879 243.6609 -113592.6384 1311.7245 1.3648 0.0000 35051.7326 -53434.2251 307.1015 -88485.9577 -53245.1024 307.9095 -12037.9009 243.6137 455503.7016 -11.8647 -14.6626 SMD 3229600 -15.0632 -4.82192 -26.8784 0 0 -13.7693 PRESSURE: 3229600 -11088.2 256.951 197.587 256.951 -11163.8 358.101 206.409 375.852 -12447.7 GPRESSURE: 3229600 918.327 200.138 51.9425 258.229 894.538 199.769 -46.5764 386.91 -772.539 PRESSAVG: 3229600 669.083 124.794 89.666 124.794 375.018 153.195 100.412 169.756 -989.9 GPRESSAVG: 3229600 667.844 137.758 99.8078 116.732 375.872 160.357 98.35 162.759 -989.684 ENERGY: 3229600 6357.2810 12171.3739 4955.5141 239.2661 -113819.9924 1480.6413 1.5072 0.0000 35219.0279 -53395.3808 308.5672 -88614.4088 -53218.2283 308.4855 -11566.5769 346.7756 453964.1547 18.0672 18.0109 SMD 3229700 -14.9959 -5.47573 -26.6613 0 0 -89.5407 PRESSURE: 3229700 -11156.8 -115.797 84.3785 -115.797 -11331.4 434.698 91.1846 448.85 -13356.1 GPRESSURE: 3229700 750.076 100.757 132.816 -15.2037 640.344 329.285 189.748 186.865 -1445.59 PRESSAVG: 3229700 587.641 39.217 9.37226 39.217 424.063 103.786 17.8744 119.118 -1036.41 GPRESSAVG: 3229700 588.88 30.8689 8.19053 40.695 422.765 105.064 24.0946 118.885 -1026.25 ENERGY: 3229700 6268.4418 12277.8877 4984.0694 245.4944 -113249.9856 996.0435 0.7470 0.0000 35145.6922 -53331.6097 307.9247 -88477.3019 -53142.9539 307.6590 -11948.0639 -18.3891 456624.7826 -8.2359 -4.8680 SMD 3229800 -15.1124 -5.51278 -26.2221 0 0 -242.44 PRESSURE: 3229800 -11294.3 76.8574 64.6806 76.8574 -11346.8 154.921 76.0514 173.281 -12192 GPRESSURE: 3229800 800.944 184.018 100.171 70.094 910.771 -48.4879 100.732 96.9267 -359.221 PRESSAVG: 3229800 610.329 68.7895 21.9368 68.7895 378.494 159.582 29.3283 177.164 -1092.33 GPRESSAVG: 3229800 623.985 75.4937 17.3051 68.2954 384.203 158.613 38.0147 179.812 -1099.6 ENERGY: 3229800 6296.6693 12107.1572 4955.2009 260.5271 -113562.4061 1300.4315 1.9858 0.0000 35300.9749 -53339.4593 309.2852 -88640.4342 -53156.3611 308.2986 -11611.0546 450.8310 454709.4451 -34.5031 -30.4693 SMD 3229900 -15.71 -5.61731 -26.7515 0 0 -58.8891 PRESSURE: 3229900 -12157.9 166.528 93.2475 166.528 -12048.3 34.0653 103.093 54.5439 -13698.6 GPRESSURE: 3229900 40.7095 336.922 -5.73634 -36.1186 36.8207 6.32498 60.4352 149.152 -1807.99 PRESSAVG: 3229900 635.543 -38.4067 38.1683 -38.4067 534.532 122.708 47.7467 139.471 -998.854 GPRESSAVG: 3229900 622.302 -41.057 35.334 -34.6307 538.667 121.587 42.089 145.164 -991.174 ENERGY: 3229900 6440.5618 12229.6218 4914.0949 248.6734 -113282.7045 1011.7379 2.6680 0.0000 35018.8628 -53416.4838 306.8135 -88435.3466 -53237.8211 308.4652 -12634.9403 -576.8193 455617.2942 57.0736 56.5983 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3230000 -15.7977 -5.80126 -26.2638 0 0 -228.651 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3230000 WRITING COORDINATES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3230000 -11201.7 -157.766 -40.9063 -157.766 -11179.3 -95.3345 -20.9581 -83.1192 -12578 GPRESSURE: 3230000 1411.88 -12.6005 -23.6006 -42.9684 1428.65 -37.4086 -142.933 -205.839 -187.287 PRESSAVG: 3230000 585.092 -32.9026 43.4646 -32.9026 558.165 124.125 57.5125 140.031 -1227.71 GPRESSAVG: 3230000 592.639 -33.2717 46.8687 -30.384 547.979 134.374 59.2022 127.404 -1215.38 TIMING: 3230000 CPU: 45220.6, 0.0229597/step Wall: 45220.6, 0.0229597/step, 25.6957 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230000 6347.1933 12268.4429 4895.3699 235.3326 -113870.3168 1515.8042 2.3265 0.0000 35163.2473 -53442.6002 308.0785 -88605.8475 -53259.6354 308.5361 -11653.0104 884.4163 455352.1462 -28.1508 -24.9201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3230000 SMD 3230100 -15.5088 -5.65796 -26.1756 0 0 -259.655 PRESSURE: 3230100 -12066.9 116.342 88.607 116.342 -12621.7 -80.3053 102.519 -69.6295 -13660.6 GPRESSURE: 3230100 91.4154 281.503 30.9823 99.5384 -109.184 -231.598 -108.332 -50.74 -1391.95 PRESSAVG: 3230100 700.422 3.29867 73.8726 3.29867 544.663 -7.2656 92.7183 1.09117 -1143.83 GPRESSAVG: 3230100 693.634 4.97318 76.9888 0.994349 552.371 -3.50653 86.4801 8.36989 -1151.08 ENERGY: 3230100 6444.0224 12390.4409 4900.6487 249.8600 -113660.5621 1137.4780 2.4575 0.0000 35208.4887 -53327.1658 308.4749 -88535.6546 -53144.1441 309.2156 -12783.0599 -469.9069 456577.2879 33.7502 31.6432 SMD 3230200 -15.064 -5.02462 -26.1872 0 0 -255.946 PRESSURE: 3230200 -11588.2 244.244 37.0763 244.244 -11821.6 62.9531 48.0252 70.4091 -13365.1 GPRESSURE: 3230200 668.069 187.07 124.855 171.304 491.223 66.9839 -25.8279 -136.115 -939.331 PRESSAVG: 3230200 581.422 -4.11126 24.1409 -4.11126 521.277 -56.1868 35.3767 -46.4574 -1105.78 GPRESSAVG: 3230200 578.103 -6.92204 21.9924 -10.8725 525.313 -56.6784 39.2317 -56.1386 -1106.7 ENERGY: 3230200 6392.9454 12232.1173 4939.3470 235.6020 -113647.3000 1228.9924 0.7417 0.0000 35286.0164 -53331.5377 309.1541 -88617.5541 -53144.4686 309.1332 -12258.2955 73.3201 455598.6579 -1.0283 -1.0933 SMD 3230300 -15.104 -5.08277 -26.5406 0 0 -133.552 PRESSURE: 3230300 -11737.3 -305.842 235.618 -305.842 -11673 -205.056 243.665 -186.557 -13236.1 GPRESSURE: 3230300 487.736 -158.503 192.926 -205.725 428.573 -144.111 56.1162 62.3796 -1029.15 PRESSAVG: 3230300 687.16 56.8365 51.297 56.8365 466.279 -40.7546 62.432 -27.3225 -1064.18 GPRESSAVG: 3230300 699.113 53.7307 53.2224 63.8155 453.341 -45.5936 58.7016 -25.3476 -1064.52 ENERGY: 3230300 6342.3340 12141.6874 4972.4713 242.4650 -113356.0359 1131.7634 1.5298 0.0000 35123.4558 -53400.3293 307.7299 -88523.7851 -53209.0934 308.9899 -12215.4301 -37.6139 455462.8305 29.7541 29.3120 SMD 3230400 -14.9568 -5.27038 -26.317 0 0 -211.58 PRESSURE: 3230400 -12053.6 -26.3257 425.494 -26.3257 -11397.4 307.665 429.324 319.237 -13611.7 GPRESSURE: 3230400 386.621 49.9118 213.579 -35.4683 478.684 137.358 255.535 261.851 -1050.49 PRESSAVG: 3230400 601.471 -108.014 187.445 -108.014 527.238 -13.7744 191.901 2.07207 -1169.24 GPRESSAVG: 3230400 596.184 -111.63 183.739 -108.122 529.158 -8.11644 200.107 11.1888 -1167.35 ENERGY: 3230400 6423.3060 12284.2698 4997.0420 251.0993 -113666.3766 1177.9501 1.5826 0.0000 35140.4250 -53390.7017 307.8785 -88531.1267 -53204.8569 307.4999 -12354.2458 -61.7292 454199.1174 -13.5108 -14.0012 SMD 3230500 -14.8508 -5.61299 -25.9573 0 0 -336.852 PRESSURE: 3230500 -12061 358.339 369.699 358.339 -11795.1 152.988 379.89 177.531 -13452.2 GPRESSURE: 3230500 326.038 189.942 288.418 285.117 449.202 29.811 153.429 -40.5671 -1050.59 PRESSAVG: 3230500 683.937 122.654 103.33 122.654 556.16 45.3243 111.772 62.4954 -1159.62 GPRESSAVG: 3230500 681.053 141.31 109.707 121.854 559.654 33.813 101.318 66.4812 -1166.83 ENERGY: 3230500 6423.3519 12143.0873 4953.4338 253.5955 -113467.3480 1126.5253 2.7328 0.0000 35240.0896 -53324.5317 308.7517 -88564.6213 -53140.8270 309.2087 -12436.0931 -91.7850 454960.6604 26.8261 24.6256 SMD 3230600 -14.7941 -5.91324 -26.1195 0 0 -280.869 PRESSURE: 3230600 -11323.1 -22.4353 141.411 -22.4353 -11252.6 -216.102 155.889 -200.528 -12937.8 GPRESSURE: 3230600 1092.01 -166.485 3.27645 -68.3335 880.367 -216.206 -129.751 -52.2231 -744.081 PRESSAVG: 3230600 608.531 8.81165 95.8433 8.81165 555.953 23.5795 109.216 43.7504 -1029.34 GPRESSAVG: 3230600 607.582 -0.700837 93.4932 8.48444 541.644 38.5026 115.871 33.1708 -1026.02 ENERGY: 3230600 6318.0176 12276.3961 5019.6260 263.1147 -113739.4403 1415.8385 1.4272 0.0000 35150.1965 -53294.8237 307.9642 -88445.0202 -53111.4299 308.4130 -11837.8294 409.4339 454947.3366 45.0475 41.0697 SMD 3230700 -14.8929 -5.46563 -25.8283 0 0 -382.365 PRESSURE: 3230700 -11430.7 100.342 220.407 100.342 -11789.3 -149.877 237.281 -135.594 -13305.2 GPRESSURE: 3230700 765.584 204.687 95.5941 117.839 421.276 -157.934 166.235 -53.5846 -1057.16 PRESSAVG: 3230700 584.169 43.3644 80.8615 43.3644 526.116 67.3214 97.6564 82.6438 -1190.51 GPRESSAVG: 3230700 584.527 38.2707 83.5429 51.7478 538.242 53.8607 92.4824 83.4339 -1191.04 ENERGY: 3230700 6459.8288 12347.0905 4950.4660 251.4817 -113580.2891 1161.1045 1.3263 0.0000 35158.5092 -53250.4822 308.0370 -88408.9913 -53061.1016 308.4084 -12175.0645 43.2340 455322.0341 -26.7407 -22.7582 SMD 3230800 -15.2747 -5.33978 -25.9694 0 0 -333.723 PRESSURE: 3230800 -12165.3 -49.1342 574.233 -49.1342 -11596 160.362 592.4 151.902 -13846 GPRESSURE: 3230800 109.072 201.742 331.029 76.2803 502.701 286.469 349.881 121.973 -1507.24 PRESSAVG: 3230800 518.131 54.2469 164.627 54.2469 617.106 139.292 182.71 139.148 -1002.83 GPRESSAVG: 3230800 514.537 66.5804 167.355 44.1535 614.732 140.585 189.817 138.041 -1007.65 ENERGY: 3230800 6353.9013 12197.7624 5014.2523 242.1143 -113453.3531 1182.9699 0.9509 0.0000 35199.4730 -53261.9291 308.3959 -88461.4021 -53070.2572 308.5285 -12535.7360 -298.4893 456087.3610 44.1355 40.5397 SMD 3230900 -15.0412 -5.82004 -25.8529 0 0 -374.519 PRESSURE: 3230900 -11722.2 -103.382 1.62293 -103.382 -11084.5 179.612 11.0486 169.278 -13376.9 GPRESSURE: 3230900 306.913 82.079 53.2672 -17.6064 727.201 285.843 18.5279 203.961 -1105.22 PRESSAVG: 3230900 445.442 105.034 50.7001 105.034 519.133 126.417 62.3389 118.109 -1074.65 GPRESSAVG: 3230900 447.092 91.289 54.6988 109.024 517.484 126.597 50.1534 113.35 -1067.82 ENERGY: 3230900 6390.9717 12243.3354 4939.2219 238.8032 -113630.3128 1281.3662 0.5823 0.0000 35314.4127 -53221.6193 309.4029 -88536.0320 -53036.9472 309.5195 -12061.1702 -23.7018 455264.4698 -36.6907 -34.4132 SMD 3231000 -14.6108 -6.21025 -26.0786 0 0 -296.471 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3231000 -11457.5 49.8114 -263.599 49.8114 -11416.6 35.2209 -250.767 24.8288 -13456.6 GPRESSURE: 3231000 520.485 30.647 -174.34 -42.5091 426.862 149.83 18.6076 63.9194 -1489.6 PRESSAVG: 3231000 572.294 50.5166 124.971 50.5166 570.255 -32.0506 136.424 -43.856 -1101.86 GPRESSAVG: 3231000 578.027 47.4298 126.148 51.5565 579.885 -30.5107 137.469 -37.9343 -1112.46 TIMING: 3231000 CPU: 45243.5, 0.02294/step Wall: 45243.5, 0.02294/step, 25.6673 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3231000 6406.5891 12070.3500 4978.7099 254.4509 -113061.6213 899.5911 1.1013 0.0000 35191.1505 -53259.6785 308.3230 -88450.8291 -53075.5225 309.1244 -12110.2257 -180.7500 455847.6382 13.5636 15.1504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3231000 WRITING COORDINATES TO DCD FILE AT STEP 3231000 WRITING COORDINATES TO RESTART FILE AT STEP 3231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3231000 FINISHED WRITING RESTART VELOCITIES SMD 3231100 -14.8439 -6.45137 -25.9613 0 0 -337.56 PRESSURE: 3231100 -12050.8 -33.956 109.099 -33.956 -11496 70.904 118.43 69.786 -13617.2 GPRESSURE: 3231100 322.899 210.49 263.129 158.08 302.978 27.8718 331.77 -43.1481 -1389.62 PRESSAVG: 3231100 609.065 133.409 -42.4128 133.409 585.718 -31.2837 -31.1048 -38.0442 -1128.06 GPRESSAVG: 3231100 616.538 134.655 -56.8372 127.105 583.796 -36.886 -12.3935 -36.2916 -1121.55 ENERGY: 3231100 6438.9566 12151.2998 4987.2284 252.3774 -113399.6739 1236.1764 0.7018 0.0000 35032.5897 -53300.3437 306.9338 -88332.9334 -53114.9553 308.1484 -12388.0243 -254.5794 455149.1741 22.2416 26.2623 SMD 3231200 -14.6691 -5.81343 -26.2624 0 0 -233.319 PRESSURE: 3231200 -11516.5 191.193 494.484 191.193 -11306.2 67.0062 493.092 70.7829 -13449.1 GPRESSURE: 3231200 1050.23 125.058 445.882 199.234 794.067 -60.4348 299.239 -95.5231 -1050.53 PRESSAVG: 3231200 607.043 53.9093 133.4 53.9093 489.531 -17.3794 136.107 -17.4903 -1195.53 GPRESSAVG: 3231200 604.861 67.0668 135.061 58.7999 486.418 -17.6144 119.965 -25.6375 -1188.15 ENERGY: 3231200 6422.4669 12297.4856 4963.8173 236.2977 -113615.1331 1301.6170 1.3358 0.0000 35125.6569 -53266.4559 307.7492 -88392.1128 -53080.1497 309.1219 -12090.6081 264.5901 454498.7285 -32.9863 -32.2917 LDB: ============= START OF LOAD BALANCING ============== 45255.7 LDB: ============== END OF LOAD BALANCING =============== 45255.7 SMD 3231300 -14.8932 -5.749 -25.8554 0 0 -375.05 PRESSURE: 3231300 -11726.6 303.215 0.473716 303.215 -11419.4 593.232 5.42598 601.255 -13033.4 GPRESSURE: 3231300 922.456 99.3619 176.333 166.211 776.14 427.731 98.3048 248.86 -776.442 PRESSAVG: 3231300 616.809 119.363 115.649 119.363 503.431 136.02 116.513 144.889 -1117.23 GPRESSAVG: 3231300 607.118 103.998 114.745 120.825 509.925 137.75 114.681 149.432 -1124.18 ENERGY: 3231300 6381.6560 12250.8108 4962.0310 224.9457 -113618.7994 1236.3334 0.7711 0.0000 35277.5371 -53284.7142 309.0798 -88562.2513 -53102.8906 309.2075 -12059.8003 307.3849 454397.9834 1.0035 -2.3804 LDB: ============= START OF LOAD BALANCING ============== 45258 LDB: TIME 45258 LOAD: AVG 1.51444 MAX 1.54881 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23169 LDB: TIME 45258 LOAD: AVG 1.51444 MAX 1.54881 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23169 LDB: ============== END OF LOAD BALANCING =============== 45258 SMD 3231400 -14.8571 -5.90361 -26.1393 0 0 -276.767 PRESSURE: 3231400 -11998.5 36.4807 141.756 36.4807 -12025.4 43.7882 153.235 42.7612 -13561.7 GPRESSURE: 3231400 469.476 12.5247 -34.3107 60.8909 272.277 -57.8153 161.028 -25.75 -1318.73 PRESSAVG: 3231400 693.71 -26.2624 47.9952 -26.2624 443.944 60.0408 59.3202 58.1499 -1152.71 GPRESSAVG: 3231400 694.208 -15.0045 56.3935 -32.615 441.537 60.2797 63.7455 62.6845 -1150.64 ENERGY: 3231400 6331.2264 12288.6063 4936.3490 247.9171 -113518.3217 1202.0997 0.6126 0.0000 35137.0039 -53374.5067 307.8486 -88511.5106 -53184.6424 308.8283 -12528.5495 -192.3269 454437.9387 -5.0192 -4.9661 SMD 3231500 -14.7761 -5.50701 -26.2576 0 0 -236.025 PRESSURE: 3231500 -11757 -46.1892 44.7915 -46.1892 -11853.2 76.2195 55.544 70.8124 -13429.3 GPRESSURE: 3231500 923.76 2.85141 -43.5801 88.3874 383.988 219.869 -47.8737 54.3668 -889.761 PRESSAVG: 3231500 684.376 2.11788 -25.5368 2.11788 451.472 98.6941 -14.6604 99.6823 -1110.76 GPRESSAVG: 3231500 686.096 1.51698 -31.1245 6.89502 444.821 104.661 -15.0622 98.1075 -1110.31 ENERGY: 3231500 6395.4935 12319.3317 4982.4577 263.3972 -113697.0391 1147.3138 0.8819 0.0000 35233.3079 -53354.8554 308.6923 -88588.1633 -53168.1603 309.3656 -12346.4863 139.3290 455449.6595 8.3617 6.8686 SMD 3231600 -15.2194 -5.68264 -26.3695 0 0 -197.51 PRESSURE: 3231600 -11425.9 -288.034 -10.2866 -288.034 -11420.5 216.958 -2.07359 222.224 -13370.3 GPRESSURE: 3231600 831.278 -28.1842 93.2955 39.9033 641.939 287.528 -101.07 226.897 -1033.15 PRESSAVG: 3231600 628.284 -20.5959 73.2067 -20.5959 474.469 76.6069 84.0184 78.5966 -1122.11 GPRESSAVG: 3231600 624.673 -20.9867 72.819 -19.9967 474.375 76.9953 80.0946 75.1102 -1129.84 ENERGY: 3231600 6401.8864 12264.9897 4948.8556 245.6063 -113451.6619 1035.6917 1.1104 0.0000 35209.6362 -53343.8854 308.4849 -88553.5217 -53159.8509 308.4592 -12072.2377 146.6903 455868.9192 -6.4526 -10.2651 SMD 3231700 -14.8788 -5.78109 -26.3493 0 0 -204.857 PRESSURE: 3231700 -10874.4 99.7711 -33.6475 99.7711 -11135.9 242.913 -21.7661 245.131 -12778.5 GPRESSURE: 3231700 1209.87 147.028 -166.125 -52.9781 695.309 1.06818 71.6267 89.2826 -726.234 PRESSAVG: 3231700 724.025 64.7048 93.5004 64.7048 398.169 80.6812 104.853 82.9503 -1006.8 GPRESSAVG: 3231700 722.509 56.8089 94.853 61.6122 402.585 71.971 111.77 83.7776 -1009.04 ENERGY: 3231700 6434.7326 12145.6542 4953.5626 244.4703 -113471.4800 1243.5438 1.1618 0.0000 35094.4819 -53353.8728 307.4760 -88448.3547 -53170.6872 308.4341 -11596.2486 392.9819 454968.4090 38.4650 38.6861 SMD 3231800 -14.8141 -5.71154 -26.5443 0 0 -137.455 PRESSURE: 3231800 -11440.6 -293.876 243.571 -293.876 -11915.3 -113.755 254.033 -104.778 -13652.5 GPRESSURE: 3231800 728.212 -179.801 64.8733 -274.618 102.802 -12.1603 127.097 36.396 -1510.62 PRESSAVG: 3231800 770.762 35.162 81.6672 35.162 391.94 123.623 92.2471 127.254 -1118.78 GPRESSAVG: 3231800 777.054 34.8997 80.1321 34.4142 394.348 133.265 92.3796 123.773 -1114.53 ENERGY: 3231800 6458.7257 12165.3402 4983.9237 238.6271 -113368.9871 962.8887 2.0432 0.0000 35100.0805 -53457.3579 307.5251 -88557.4384 -53271.3132 308.6504 -12336.1521 -226.5343 455160.6405 14.6392 18.9569 SMD 3231900 -14.936 -5.74093 -26.336 0 0 -210.188 PRESSURE: 3231900 -10933.8 -280.475 126.428 -280.475 -11995.8 57.2967 143.985 58.2675 -13465.6 GPRESSURE: 3231900 1164.35 -266.854 64.0834 -250.162 472.961 -74.1617 -11.4231 -44.4409 -1310.93 PRESSAVG: 3231900 753.125 -124.646 115.41 -124.646 374.431 9.535 130.487 13.7747 -1165.62 GPRESSAVG: 3231900 750.805 -112.318 115.752 -122.233 376.686 0.053567 121.477 23.7911 -1154.18 ENERGY: 3231900 6356.8531 12165.6224 4952.5455 244.1609 -113345.6949 1103.5994 1.8203 0.0000 35030.9425 -53490.1506 306.9193 -88521.0931 -53301.4813 307.4097 -12131.7300 108.7941 454607.6612 -12.6881 -8.8971 SMD 3232000 -14.864 -5.97521 -26.3291 0 0 -212.924 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3232000 -11806.1 245.578 299.674 245.578 -12656.8 192.765 320.279 205.116 -13316.5 GPRESSURE: 3232000 347.753 104.87 293.313 -42.8418 -24.0889 137.669 205.209 200.706 -1559.2 PRESSAVG: 3232000 763.212 22.6676 157.383 22.6676 422.406 66.1486 175.669 73.0552 -1137.03 GPRESSAVG: 3232000 762.881 16.3145 159.842 25.404 417.598 67.8475 173.717 70.993 -1148.73 TIMING: 3232000 CPU: 45266.5, 0.0229711/step Wall: 45266.5, 0.0229711/step, 25.6957 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3232000 6467.6029 12147.9942 4987.0207 269.8727 -113096.2560 817.6932 2.8843 0.0000 34797.5515 -53605.6366 304.8745 -88403.1881 -53423.6385 307.4113 -12593.0976 -411.8438 455693.6391 16.1972 10.5827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3232000 WRITING COORDINATES TO DCD FILE AT STEP 3232000 WRITING COORDINATES TO RESTART FILE AT STEP 3232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3232000 FINISHED WRITING RESTART VELOCITIES SMD 3232100 -14.8323 -5.46341 -25.9303 0 0 -351.806 PRESSURE: 3232100 -11950.1 39.9285 176.672 39.9285 -12513.2 -60.2661 202.735 -38.0923 -13823.7 GPRESSURE: 3232100 209.419 32.116 208.76 -173.378 -31.0499 -215.919 169.87 -151.846 -1736.08 PRESSAVG: 3232100 780.523 75.7932 184.266 75.7932 376.438 3.90164 206.658 16.4458 -1191.84 GPRESSAVG: 3232100 784.886 82.423 182.11 66.2687 373.357 7.80746 212.185 13.0743 -1194.17 ENERGY: 3232100 6428.9071 12170.7012 4936.6612 235.3247 -113505.1004 1033.6476 4.1403 0.0000 35119.9952 -53575.7231 307.6996 -88695.7183 -53390.0819 307.3999 -12762.3210 -519.2361 455176.7866 -11.6277 -11.9763 SMD 3232200 -14.9546 -5.42434 -26.2537 0 0 -239.818 PRESSURE: 3232200 -11477.3 551.568 166.19 551.568 -11790.5 192.383 185.851 198.224 -13136.3 GPRESSURE: 3232200 814.766 622.749 261.49 411.275 647.732 234.554 66.3524 163.043 -1111.1 PRESSAVG: 3232200 702.194 122.824 136.406 122.824 346.134 4.7457 158.223 19.4644 -1050.88 GPRESSAVG: 3232200 710.358 111.608 139.27 132.931 339.98 6.45421 148.104 14.0855 -1037.97 ENERGY: 3232200 6366.5596 12262.5568 4953.7908 252.3825 -113368.2696 1103.6553 2.1877 0.0000 34978.0354 -53449.1014 306.4558 -88427.1368 -53266.1308 307.9163 -12134.7339 117.1343 454056.5742 -0.8520 4.1223 SMD 3232300 -15.3196 -5.7171 -26.0289 0 0 -318.257 PRESSURE: 3232300 -11320.9 264.54 127.018 264.54 -11703.1 -153.539 152.28 -145.788 -13423.7 GPRESSURE: 3232300 905.429 249.861 -43.8445 250.797 466.839 -92.6765 131.395 -55.9822 -1104.18 PRESSAVG: 3232300 795.157 159.316 118.401 159.316 281.436 86.9415 141.804 94.2516 -1069.23 GPRESSAVG: 3232300 785.341 159.868 113.855 161.56 289.503 86.9563 145.759 95.3479 -1074.96 ENERGY: 3232300 6441.5773 12200.9709 4964.6058 249.1802 -113399.0927 1082.1501 3.5407 0.0000 35031.0349 -53426.0327 306.9201 -88457.0677 -53237.9579 307.5356 -12149.2346 89.3632 454561.1720 2.4532 -0.0403 SMD 3232400 -14.9195 -6.01304 -26.1823 0 0 -265.323 PRESSURE: 3232400 -11234.8 169.313 327.254 169.313 -11511.8 -54.9405 347.712 -44.5851 -13075 GPRESSURE: 3232400 1125.38 180.109 111.058 56.8898 541.139 -176.347 189.592 -95.9545 -766.39 PRESSAVG: 3232400 695.631 218.075 133.682 218.075 338.483 66.8291 156.149 73.7602 -948.458 GPRESSAVG: 3232400 692.814 227.806 139.184 212.417 338.825 53.7475 158.49 79.879 -944.935 ENERGY: 3232400 6430.0100 12211.7092 4983.7933 267.1321 -113368.0458 987.5945 3.3393 0.0000 35173.9338 -53310.5336 308.1721 -88484.4674 -53129.1140 308.0202 -11940.5328 300.0434 455318.9393 28.5520 28.9015 SMD 3232500 -14.8523 -5.64598 -26.0806 0 0 -300.988 PRESSURE: 3232500 -12065.3 -111.208 223.761 -111.208 -11294.2 265.057 239.26 271.962 -13261.7 GPRESSURE: 3232500 592.285 -29.6282 23.2587 -45.3328 524.804 182.038 177.1 277.399 -1210.27 PRESSAVG: 3232500 639.164 110.024 47.3842 110.024 404.166 173.427 64.8039 180.928 -1084.4 GPRESSAVG: 3232500 653.414 107.448 38.029 116.906 401.411 182.797 67.9942 173.174 -1080.9 ENERGY: 3232500 6460.1582 12196.3154 4973.0876 254.2225 -113456.0188 1183.8707 1.7604 0.0000 35047.7105 -53338.8936 307.0662 -88386.6041 -53152.7899 308.2066 -12207.0431 -31.0594 455676.1904 -13.6900 -8.6909 SMD 3232600 -14.9526 -5.93024 -26.0233 0 0 -321.23 PRESSURE: 3232600 -11690 72.8772 -10.967 72.8772 -11555.3 63.9137 -0.608983 60.7538 -13825.5 GPRESSURE: 3232600 667.78 128.02 100.482 99.5058 679.76 23.8392 14.3919 53.0347 -1197.82 PRESSAVG: 3232600 660.647 131.559 46.8907 131.559 507.757 135.418 58.2721 134.96 -1094.43 GPRESSAVG: 3232600 655.897 128.982 55.922 128.84 512.875 129.39 67.5881 138.505 -1100.08 ENERGY: 3232600 6387.4715 12214.1160 4908.1512 233.3073 -113565.1778 1303.8706 1.1462 0.0000 35173.9708 -53343.1441 308.1725 -88517.1149 -53156.1651 308.3213 -12356.9258 49.9077 455599.1845 24.6589 22.8988 SMD 3232700 -14.5198 -5.90378 -25.9512 0 0 -346.62 PRESSURE: 3232700 -12040.2 9.66947 51.2331 9.66947 -12066.4 474.274 64.7435 478.626 -13708 GPRESSURE: 3232700 388.374 38.8841 117.289 223.053 181.602 515.139 168.279 386.397 -1204.66 PRESSAVG: 3232700 670.462 150.17 25.6661 150.17 407.682 106.203 36.5483 107.485 -1121.74 GPRESSAVG: 3232700 667.876 147.398 27.6734 145.815 406.296 104.257 20.8126 110.523 -1122.27 ENERGY: 3232700 6504.8290 12179.4704 4939.0485 256.9197 -113800.1181 1396.3012 1.5389 0.0000 35196.3473 -53325.6630 308.3685 -88522.0104 -53140.4647 309.1228 -12604.8639 -211.5611 455703.7292 -14.5324 -16.0314 SMD 3232800 -14.371 -5.87207 -26.2719 0 0 -235.582 PRESSURE: 3232800 -11471.4 377.617 -169.204 377.617 -11688.1 36.6953 -165.666 37.4002 -12542.4 GPRESSURE: 3232800 853.297 308.752 -14.3692 374.506 565.737 224.538 15.0678 98.732 -621.277 PRESSAVG: 3232800 600.298 62.1262 23.9842 62.1262 423.263 145.967 32.7195 146.923 -1060.17 GPRESSAVG: 3232800 598.853 60.4007 12.0792 70.008 421.838 153.765 36.8063 141.522 -1065.41 ENERGY: 3232800 6484.9564 12139.2642 4936.6059 240.5948 -113601.2862 1296.8879 0.6669 0.0000 35291.5659 -53210.7442 309.2028 -88502.3101 -53024.5967 309.3204 -11900.6262 265.9192 456530.4120 -12.2025 -14.9068 SMD 3232900 -14.6977 -5.52383 -25.7894 0 0 -403.546 PRESSURE: 3232900 -11790.4 123.815 -21.5227 123.815 -12234.9 20.3307 -11.9225 29.3857 -12583.7 GPRESSURE: 3232900 435.566 138.719 102.147 206.811 213.723 -3.07769 279.311 125.011 -698.896 PRESSAVG: 3232900 634.17 128.766 115.403 128.766 256.172 -6.28078 120.908 -0.0868845 -838.652 GPRESSAVG: 3232900 639.346 131.998 123.882 119.475 261.972 -6.22477 115.792 8.59104 -836.453 ENERGY: 3232900 6436.9576 12161.7779 4936.4836 242.2220 -113551.9227 1382.8945 1.7417 0.0000 35192.4728 -53197.3726 308.3346 -88389.8455 -53013.9074 309.0296 -12203.0217 -16.5357 457004.8454 17.2298 21.6214 SMD 3233000 -14.661 -5.24548 -26.374 0 0 -200.797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3233000 -11858 307.556 -168.025 307.556 -12511.4 88.0891 -154.982 93.8263 -13260.8 GPRESSURE: 3233000 277.148 3.24319 21.757 7.34697 -160.475 186.938 159.188 6.23904 -1234.02 PRESSAVG: 3233000 628.899 18.1918 40.8386 18.1918 303.207 13.4375 52.3963 21.0027 -956.007 GPRESSAVG: 3233000 626.06 14.5 35.7771 22.7781 304.049 23.6029 53.5794 14.9057 -954.683 TIMING: 3233000 CPU: 45289.5, 0.0229845/step Wall: 45289.5, 0.0229845/step, 25.7043 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3233000 6445.1859 12226.2094 4919.7903 247.2000 -113419.0260 1266.4182 2.0477 0.0000 35111.5474 -53200.6271 307.6255 -88312.1745 -53013.9755 308.4308 -12543.3775 -372.4506 457075.0907 -7.9669 -8.1913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3233000 WRITING COORDINATES TO DCD FILE AT STEP 3233000 WRITING COORDINATES TO RESTART FILE AT STEP 3233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3233000 FINISHED WRITING RESTART VELOCITIES SMD 3233100 -14.9732 -5.39971 -26.2375 0 0 -248.546 PRESSURE: 3233100 -11682.1 237.801 -42.9065 237.801 -12216.9 -456.115 -35.5924 -448.48 -12821 GPRESSURE: 3233100 756.836 107.117 -146.795 -79.3574 347.883 -141.133 -100.157 -375.518 -734.736 PRESSAVG: 3233100 666.667 68.0502 48.1494 68.0502 311.301 -10.2974 58.1816 -5.77958 -910.756 GPRESSAVG: 3233100 672.348 73.1103 47.9876 69.4707 305.443 -15.8314 59.8616 -1.23154 -908.801 ENERGY: 3233100 6415.0164 12163.3663 4906.1362 248.5133 -113201.6064 1076.8444 2.5467 0.0000 35245.2217 -53143.9614 308.7967 -88389.1831 -52956.6423 308.1692 -12239.9906 123.3275 455713.2097 22.4041 22.9969 SMD 3233200 -14.7427 -5.38169 -26.4521 0 0 -174.361 PRESSURE: 3233200 -11657.3 -159.04 143.832 -159.04 -12117.4 -268.292 158.295 -250.717 -12615.8 GPRESSURE: 3233200 875.007 -160.874 133.387 -137.437 470.908 -203.955 35.4966 -98.7436 -631.651 PRESSAVG: 3233200 686.089 65.4502 21.85 65.4502 235.354 -57.1527 30.6307 -41.4771 -991.438 GPRESSAVG: 3233200 674.136 67.7441 32.3387 74.1059 238.123 -56.2959 21.8066 -50.083 -989.169 ENERGY: 3233200 6416.3481 12288.4449 4953.5548 256.7262 -113299.7096 1182.5594 3.4357 0.0000 35103.1767 -53095.4637 307.5522 -88198.6405 -52908.0847 308.8821 -12130.1683 238.0883 454919.3323 -23.3317 -25.6365 SMD 3233300 -14.7656 -5.26354 -26.2569 0 0 -242.523 PRESSURE: 3233300 -12101.3 59.9461 -46.1068 59.9461 -11713.6 -177.422 -27.0799 -165.719 -13177.5 GPRESSURE: 3233300 298.461 159.929 11.0917 85.5806 648.995 -134.446 118.493 -5.44726 -1291.89 PRESSAVG: 3233300 576.301 83.7341 114.075 83.7341 305.187 12.8391 129.347 28.7417 -975.75 GPRESSAVG: 3233300 571.956 87.6457 110.872 81.9027 300.346 3.46535 134.693 40.1049 -978.683 ENERGY: 3233300 6476.5138 12283.8369 4954.4692 241.5163 -113337.2463 1134.9825 2.9001 0.0000 35153.5636 -53089.4640 307.9937 -88243.0276 -52907.7862 309.2747 -12330.7933 -114.8111 455855.7367 -31.4206 -35.4601 SMD 3233400 -14.8571 -5.20417 -26.3041 0 0 -226.47 PRESSURE: 3233400 -11691.1 -33.3483 174.141 -33.3483 -11715.3 -170.173 189.362 -168.286 -13173.9 GPRESSURE: 3233400 469.901 55.7533 256.053 142.235 656.651 53.6032 279.663 99.8601 -1139.88 PRESSAVG: 3233400 630.357 102.425 -29.1195 102.425 404.538 88.0032 -12.1785 96.3633 -951.803 GPRESSAVG: 3233400 632.175 96.1311 -27.8882 100.544 409.478 95.2624 -5.58947 88.4737 -954.882 ENERGY: 3233400 6431.1712 12297.0623 4964.8827 227.1348 -113312.8160 1151.4419 1.7091 0.0000 35164.2684 -53075.1455 308.0874 -88239.4139 -52893.0218 309.7773 -12193.4240 -4.4421 455604.7287 27.6973 28.9237 SMD 3233500 -14.6699 -5.12836 -26.661 0 0 -102.836 PRESSURE: 3233500 -11432.1 169.171 111.482 169.171 -11290.9 263.391 116.337 274.517 -13216.5 GPRESSURE: 3233500 663.059 267.706 114.602 199.714 787.629 174.963 -63.0633 229.018 -1311.46 PRESSAVG: 3233500 620.153 61.812 94.4639 61.812 382.358 118.641 104.602 123.189 -1052.29 GPRESSAVG: 3233500 623.123 69.8059 83.9857 50.8919 380.457 107.566 104.32 126.493 -1057.52 ENERGY: 3233500 6480.4297 12267.0445 4968.8107 246.7091 -113454.4273 1357.6654 1.5613 0.0000 35080.9310 -53051.2755 307.3573 -88132.2065 -52876.7436 309.0300 -11979.8416 46.4089 455709.2622 -16.5916 -17.9784 SMD 3233600 -14.9253 -5.56093 -26.3823 0 0 -200.002 PRESSURE: 3233600 -11212.8 246.576 161.319 246.576 -11335.6 3.91682 167.921 1.54645 -13175.1 GPRESSURE: 3233600 1003.69 315.486 72.8822 209.612 885.854 -104.224 186.197 34.0542 -1163.93 PRESSAVG: 3233600 682.394 110.873 101.223 110.873 497.071 38.6614 106.957 41.824 -1146.85 GPRESSAVG: 3233600 685.13 94.1253 102.317 118.687 498.454 46.6776 107.149 29.7114 -1137.26 ENERGY: 3233600 6462.0759 12264.9302 4977.3043 267.6781 -113692.7691 1520.5567 0.5399 0.0000 35178.4452 -53021.2388 308.2117 -88199.6840 -52833.2853 309.5853 -11907.8540 241.8689 455240.3360 10.8705 15.4419 SMD 3233700 -15.069 -5.50541 -26.1989 0 0 -264.065 PRESSURE: 3233700 -11606.3 85.232 40.2004 85.232 -11781.9 50.0646 48.7836 51.4104 -12898.7 GPRESSURE: 3233700 746.214 277.66 149.545 171.281 527.994 -33.0557 182.847 106.43 -776.708 PRESSAVG: 3233700 612.709 104.002 -27.8189 104.002 478.007 118.514 -20.2567 118.362 -1056.76 GPRESSAVG: 3233700 614.01 107.884 -20.1353 104.523 469.257 117.987 -20.991 130.031 -1053.94 ENERGY: 3233700 6359.3689 12158.6960 4969.1866 253.2799 -113472.3241 1340.8410 0.5856 0.0000 35411.2076 -52979.1584 310.2510 -88390.3660 -52782.2538 309.4755 -12095.6397 165.8331 455502.3069 11.3191 9.7770 SMD 3233800 -14.6518 -5.40579 -26.5623 0 0 -138.142 PRESSURE: 3233800 -11805.9 241.237 -13.4135 241.237 -12223.3 642.081 -12.6358 653.881 -12840.6 GPRESSURE: 3233800 427.451 -1.28469 -80.4095 70.1186 256.284 271.645 128.407 246.533 -927.138 PRESSAVG: 3233800 549.624 158.483 41.101 158.483 419.786 190.986 46.9503 196.323 -936.863 GPRESSAVG: 3233800 548.484 158.839 41.0514 148.544 428.719 199.718 46.2753 192.879 -939.39 ENERGY: 3233800 6409.7344 12207.4295 4953.5764 237.2390 -113393.6756 1369.6453 1.2648 0.0000 35162.9470 -53051.8392 308.0759 -88214.7861 -52856.8819 309.1844 -12289.9459 -81.1341 456064.0187 10.8489 12.6042 SMD 3233900 -14.7175 -5.54427 -26.3345 0 0 -217.655 PRESSURE: 3233900 -10846 134.868 3.78221 134.868 -11838.4 148.584 4.3094 152.634 -12967 GPRESSURE: 3233900 1196 -60.5801 176.718 59.7353 399.709 -128.281 116.687 -17.6164 -933.326 PRESSAVG: 3233900 756.17 98.1245 45.1678 98.1245 386.975 170.613 46.4824 174.749 -1097.58 GPRESSAVG: 3233900 748.319 105.015 49.8125 97.4141 389.282 161.063 49.8281 173.973 -1103.02 ENERGY: 3233900 6366.4524 12211.3900 4956.8239 236.7961 -113509.7634 1363.8846 0.7264 0.0000 35231.1642 -53142.5258 308.6735 -88373.6900 -52953.0434 309.2049 -11883.8014 220.7943 455876.3224 15.1884 11.5270 SMD 3234000 -14.419 -5.74803 -26.1224 0 0 -291.662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3234000 -11150.2 185.847 -94.8487 185.847 -12055 -244.697 -92.3126 -242.731 -13191.3 GPRESSURE: 3234000 893.609 118.88 -260.078 107.846 67.9393 -247.828 103.593 -88.0859 -1483.05 PRESSAVG: 3234000 808.318 9.68956 82.4224 9.68956 284.998 28.0901 81.9048 33.283 -1172.6 GPRESSAVG: 3234000 814.892 5.78923 72.3271 11.0121 284.944 26.3505 74.4711 33.6825 -1173.26 TIMING: 3234000 CPU: 45312.5, 0.0230246/step Wall: 45312.5, 0.0230246/step, 25.7428 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3234000 6381.8775 12285.0231 4959.0090 245.4729 -113274.6604 1180.8468 1.4031 0.0000 35185.3065 -53035.7214 308.2718 -88221.0279 -52844.9719 308.4476 -12132.1845 -173.8354 456425.1745 -26.4271 -24.4742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3234000 WRITING COORDINATES TO DCD FILE AT STEP 3234000 WRITING COORDINATES TO RESTART FILE AT STEP 3234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3234000 FINISHED WRITING RESTART VELOCITIES SMD 3234100 -14.7783 -5.63732 -25.9706 0 0 -344.742 PRESSURE: 3234100 -11213.2 262.101 -223.055 262.101 -11966.2 40.6964 -221.557 45.5083 -13005.9 GPRESSURE: 3234100 922.936 105.75 -226.577 178.544 359.213 31.1063 -124.821 32.8521 -968.502 PRESSAVG: 3234100 764.473 174.428 -116.185 174.428 293.51 77.016 -113.386 83.071 -1088.82 GPRESSAVG: 3234100 769.523 173.524 -111.914 181.81 290.699 96.2239 -104.151 79.2885 -1086.19 ENERGY: 3234100 6457.4541 12060.4872 4989.7934 265.2847 -113031.6057 1177.0425 1.5184 0.0000 35143.2692 -52936.7563 307.9035 -88080.0254 -52748.0817 308.8026 -12061.7517 104.5492 456450.8242 -10.2782 -8.6574 SMD 3234200 -15.0071 -5.77596 -26.2941 0 0 -232.736 PRESSURE: 3234200 -11400.8 232.064 135.588 232.064 -12058.6 115.282 137.031 115.531 -12886 GPRESSURE: 3234200 699.885 219.683 173.311 129.494 171.201 144.672 137.259 176.437 -884.474 PRESSAVG: 3234200 911.984 49.643 -3.32446 49.643 146.794 71.908 -0.0756817 74.6673 -1047.05 GPRESSAVG: 3234200 907.391 40.7858 -5.99344 52.8226 154.056 60.4026 1.33652 83.7523 -1051.22 ENERGY: 3234200 6414.4971 12280.8416 4978.2280 239.7998 -113220.9853 1201.5598 1.6060 0.0000 35149.0405 -52955.4126 307.9540 -88104.4530 -52767.8918 308.3543 -12115.1638 -4.4624 455694.8883 3.9096 3.4082 SMD 3234300 -14.9139 -5.89055 -25.2468 0 0 -596.896 PRESSURE: 3234300 -11454.9 -315.892 99.7194 -315.892 -12276 8.52723 103.788 10.2542 -12852.8 GPRESSURE: 3234300 651.005 -194.419 26.4363 -310.082 -200.647 59.9074 -110.643 34.8369 -902.587 PRESSAVG: 3234300 887.748 -22.4763 -47.5834 -22.4763 124.827 89.3244 -43.9591 89.6762 -1031.45 GPRESSAVG: 3234300 892.071 -15.6959 -45.0191 -19.3559 123.815 82.1933 -49.598 91.1746 -1035.93 ENERGY: 3234300 6316.5250 12150.8643 4998.5235 233.8636 -112908.0546 941.1655 1.7798 0.0000 35352.2113 -52913.1216 309.7341 -88265.3328 -52718.0394 309.1223 -12194.5827 -150.7431 456276.3465 -6.2920 -6.6814 SMD 3234400 -15.0682 -6.12927 -26.2089 0 0 -263.004 PRESSURE: 3234400 -11772.5 -307.704 -152.248 -307.704 -11933 225.111 -149.47 223.997 -12724.7 GPRESSURE: 3234400 882.066 -184.794 -138.834 -217.394 258.955 97.7354 -75.9229 218.873 -750.925 PRESSAVG: 3234400 730.772 -135.837 -16.385 -135.837 246.28 87.1633 -11.1454 88.931 -920.893 GPRESSAVG: 3234400 737.765 -126.275 -6.47258 -133.974 244.175 93.6025 -7.96504 76.8942 -914.191 ENERGY: 3234400 6425.9658 12201.8461 4996.9755 261.2924 -113500.6787 1370.5973 1.3188 0.0000 35205.7612 -53036.9215 308.4510 -88242.6827 -52853.3331 309.0986 -12143.3856 130.0320 455929.4389 18.7198 22.5828 SMD 3234500 -14.6061 -5.9003 -25.8924 0 0 -373.304 PRESSURE: 3234500 -11450.8 52.1729 -108.282 52.1729 -11917 117.762 -104.326 108.997 -13001.6 GPRESSURE: 3234500 1093.26 -75.2409 -30.3012 -110.132 556.676 83.5068 -228.058 -16.2046 -1135.38 PRESSAVG: 3234500 831.782 -62.3794 67.9896 -62.3794 308.828 102.541 69.9794 97.7773 -1145.58 GPRESSAVG: 3234500 832.298 -66.7301 56.7977 -69.2349 308.76 112.968 72.1018 96.264 -1143.08 ENERGY: 3234500 6483.0626 12182.5973 4987.1278 247.6197 -113536.3691 1286.7514 1.8578 0.0000 35275.2731 -53072.0794 309.0600 -88347.3525 -52884.3778 309.0609 -12123.1093 171.5198 455327.4233 -1.6575 -0.6724 SMD 3234600 -14.7194 -5.91335 -26.1633 0 0 -279.545 PRESSURE: 3234600 -11215.3 10.1959 302.903 10.1959 -12467.1 152.55 309.11 142.363 -13586.9 GPRESSURE: 3234600 960.441 199.223 340.61 8.60045 442.849 183.502 379.538 173.204 -1331.95 PRESSAVG: 3234600 840.078 -39.8462 60.2718 -39.8462 324.791 -12.5309 64.7971 -23.5305 -1133.05 GPRESSAVG: 3234600 827.844 -38.4789 62.7883 -32.1618 330.244 -24.7516 57.5094 -17.9165 -1136.66 ENERGY: 3234600 6422.3536 12101.9526 4982.9796 271.7435 -113259.6514 1226.2835 1.1194 0.0000 35187.3411 -53065.8781 308.2896 -88253.2192 -52878.4544 308.7433 -12423.1073 23.7809 456550.4456 10.6071 7.1426 SMD 3234700 -14.8534 -5.90579 -26.2794 0 0 -239.561 PRESSURE: 3234700 -11013.4 182.762 367.329 182.762 -11864.5 129.215 372.172 125.391 -13408.7 GPRESSURE: 3234700 1205.57 227.519 199.469 50.9516 389.756 168.255 289.414 115.512 -1166.19 PRESSAVG: 3234700 817.642 81.0772 61.635 81.0772 361.897 79.3584 68.1242 73.1551 -1198.17 GPRESSAVG: 3234700 816.701 81.9298 51.4602 78.2351 358.03 81.3482 72.3721 71.4495 -1189.3 ENERGY: 3234700 6418.0311 12276.9557 4965.8483 249.7935 -113461.7198 1278.1204 0.7951 0.0000 35105.9285 -53166.2472 307.5763 -88272.1758 -52981.2849 308.3126 -12095.5256 143.0474 456713.8617 -6.2107 -4.8568 SMD 3234800 -14.5969 -5.72313 -26.039 0 0 -323.425 PRESSURE: 3234800 -11579 -129.185 66.8638 -129.185 -12191.5 -119.571 71.0286 -116.517 -13353.5 GPRESSURE: 3234800 623.046 -26.3802 -45.6348 -269.182 -73.1026 -31.6595 195.89 49.3121 -1253.04 PRESSAVG: 3234800 873.091 33.374 154.264 33.374 423.418 30.5294 158.031 30.2332 -1253.19 GPRESSAVG: 3234800 871.663 32.1559 157.479 30.0051 419.995 40.9395 156.75 27.4472 -1249.17 ENERGY: 3234800 6474.7399 12319.6906 4972.1050 227.1531 -113341.4422 1132.3234 0.7059 0.0000 35079.7188 -53135.0054 307.3467 -88214.7243 -52952.9513 308.6733 -12374.6768 -234.3660 456098.5455 14.4392 14.1618 SMD 3234900 -14.9847 -5.52443 -26.0561 0 0 -317.827 PRESSURE: 3234900 -11262.6 221.835 111.142 221.835 -12351.7 -62.7084 111.839 -55.4623 -13785.4 GPRESSURE: 3234900 997.488 64.9057 69.6899 223.969 36.5622 -89.7844 58.2172 -155.296 -1532.08 PRESSAVG: 3234900 1010.03 64.5663 143.871 64.5663 203.623 76.3615 145.133 83.586 -1183.11 GPRESSAVG: 3234900 1016.78 57.2667 141.531 76.0677 206.698 71.4402 151.252 87.0661 -1194.61 ENERGY: 3234900 6405.9953 12248.1198 4940.9769 243.9553 -113563.5803 1161.5483 1.9264 0.0000 35370.6067 -53190.4515 309.8953 -88561.0582 -52996.8322 308.8761 -12466.5711 -166.0101 455581.5403 10.1803 9.6225 SMD 3235000 -14.6896 -5.20247 -25.6334 0 0 -465.007 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3235000 -10585.9 -37.6418 332.311 -37.6418 -12025.1 199.914 337.373 192.028 -13116.3 GPRESSURE: 3235000 1426.92 -32.0322 252.82 -54.2657 416.025 67.9075 127.277 191.298 -1021.89 PRESSAVG: 3235000 993.279 55.7252 86.3665 55.7252 174.564 54.9798 89.3085 52.7303 -1279.86 GPRESSAVG: 3235000 986.642 62.9622 94.1691 49.7259 167.039 50.1458 79.8236 49.1595 -1276.14 TIMING: 3235000 CPU: 45335.5, 0.0229955/step Wall: 45335.5, 0.0229955/step, 25.7039 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3235000 6388.7274 12387.6753 4965.9571 248.8567 -113521.2477 1338.5799 1.7409 0.0000 35062.4161 -53127.2943 307.1951 -88189.7104 -52942.1373 308.7846 -11909.0838 273.6870 456166.1275 -37.3386 -40.8187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3235000 WRITING COORDINATES TO DCD FILE AT STEP 3235000 WRITING COORDINATES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART VELOCITIES SMD 3235100 -14.7273 -5.42251 -26.3379 0 0 -220.629 PRESSURE: 3235100 -11654.4 32.9872 456.097 32.9872 -12046.5 258.97 459.328 253.073 -13845.6 GPRESSURE: 3235100 290.81 -9.59088 266.655 68.0203 87.0086 231.923 248.546 262.598 -1633.38 PRESSAVG: 3235100 917.872 12.6258 63.4142 12.6258 251.792 141.671 67.8855 135.028 -1155.22 GPRESSAVG: 3235100 916.621 15.0038 65.168 11.0231 253.022 141.588 61.5201 137.391 -1153.76 ENERGY: 3235100 6414.0099 12185.2649 4965.8193 254.8840 -113370.0965 1052.0414 2.1437 0.0000 35417.5342 -53078.3990 310.3064 -88495.9332 -52890.5237 309.6195 -12515.5145 -418.5196 457479.6339 4.8133 5.2938 SMD 3235200 -14.5279 -5.17035 -26.0747 0 0 -312.416 PRESSURE: 3235200 -10840.2 -66.8269 405.663 -66.8269 -11746.4 262.392 411.855 253.629 -14013.4 GPRESSURE: 3235200 1073.83 -14.8161 302.339 -91.117 320.08 26.3897 331.132 70.4119 -1455.55 PRESSAVG: 3235200 806.705 138.925 131.228 138.925 292.838 135.51 136.714 128.529 -1090.63 GPRESSAVG: 3235200 808.749 130.294 127.342 143.59 301.84 136.591 152.662 134.831 -1095.4 ENERGY: 3235200 6311.2207 12285.2628 5011.1922 248.0761 -113764.2951 1473.9475 2.1840 0.0000 35393.3582 -53039.0538 310.0946 -88432.4119 -52846.8794 309.9766 -12199.9937 -20.5481 456775.3798 2.9714 5.0613 LDB: ============= START OF LOAD BALANCING ============== 45347.7 LDB: ============== END OF LOAD BALANCING =============== 45347.7 SMD 3235300 -14.6184 -5.06385 -26.4431 0 0 -184.79 PRESSURE: 3235300 -11091.6 205.807 431.598 205.807 -11678.2 661.751 435.74 647.425 -13549 GPRESSURE: 3235300 795.966 114.968 379.076 133.236 541.916 466.307 379.33 299.651 -1357.3 PRESSAVG: 3235300 881.784 167.225 85.8335 167.225 350.545 123.39 89.0276 108.391 -1281.55 GPRESSAVG: 3235300 881.09 172.453 86.6504 160.092 337.976 114.606 79.9379 103.013 -1284.76 ENERGY: 3235300 6375.1411 12152.4548 5007.0929 256.6855 -113508.7453 1345.4859 2.6769 0.0000 35301.4765 -53067.7317 309.2896 -88369.2082 -52877.1855 309.7895 -12106.2724 -6.4734 457105.4098 -16.4069 -21.8997 LDB: ============= START OF LOAD BALANCING ============== 45350.1 LDB: TIME 45350.1 LOAD: AVG 1.51043 MAX 1.54112 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22666 LDB: TIME 45350.1 LOAD: AVG 1.51043 MAX 1.54112 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22666 LDB: ============== END OF LOAD BALANCING =============== 45350.1 SMD 3235400 -14.4089 -5.25065 -26.2852 0 0 -239.974 PRESSURE: 3235400 -10864.6 13.5994 206.496 13.5994 -11835 216.26 220.041 205.114 -12771.5 GPRESSURE: 3235400 888.305 123.838 136.576 197.27 270.185 79.2843 322.351 189.247 -818.16 PRESSAVG: 3235400 777.546 134.073 119.853 134.073 292.461 121.819 130.074 110.244 -1168.64 GPRESSAVG: 3235400 771.61 140.78 116.419 139.856 299.748 134.831 143.543 108.954 -1170.15 ENERGY: 3235400 6454.2237 12216.7892 4996.4965 245.5574 -113695.6027 1515.0708 2.9792 0.0000 35189.9739 -53074.5118 308.3127 -88264.4857 -52889.2974 309.0182 -11823.7294 113.4436 456221.7806 -32.8790 -32.9306 SMD 3235500 -14.234 -5.3463 -26.4655 0 0 -177.699 PRESSURE: 3235500 -11096.2 -51.2262 -150.316 -51.2262 -10985.6 169.207 -146.177 160.877 -13152 GPRESSURE: 3235500 939.512 108.881 25.2843 40.4866 664.773 134.146 -121.557 100.071 -1032.23 PRESSAVG: 3235500 793.13 22.1375 167.22 22.1375 328.02 163.866 176.028 154.806 -1077.27 GPRESSAVG: 3235500 802.901 16.6208 169.657 19.6905 324.996 158.002 165.723 157.625 -1075.43 ENERGY: 3235500 6400.4579 12213.1324 5020.2581 228.5303 -113469.1824 1319.1855 2.8057 0.0000 35168.6065 -53116.2060 308.1255 -88284.8124 -52927.6182 308.9938 -11744.6209 190.6854 456113.2036 14.6271 17.4900 SMD 3235600 -14.5435 -5.30661 -25.9478 0 0 -357.881 PRESSURE: 3235600 -11368.3 -105.879 269.182 -105.879 -10960.3 93.4877 279.374 95.2288 -13025.6 GPRESSURE: 3235600 838.587 -180.907 343.863 -171.528 737.586 -11.8383 80.7241 60.5161 -831.187 PRESSAVG: 3235600 878.592 91.2081 14.6624 91.2081 405.687 76.7468 21.549 76.1838 -1271.59 GPRESSAVG: 3235600 874.366 87.9695 13.9536 84.2176 402.409 84.5714 25.1032 72.0456 -1263.34 ENERGY: 3235600 6381.6416 12200.6163 4977.9384 245.2289 -113606.3011 1470.9362 1.2723 0.0000 35190.9289 -53137.7385 308.3210 -88328.6675 -52949.4090 309.1779 -11784.7471 248.3286 454770.7716 4.2279 4.4770 SMD 3235700 -14.5961 -5.52419 -26.3623 0 0 -214.229 PRESSURE: 3235700 -11479.3 190.07 -299.09 190.07 -11559 -280.865 -303.831 -288.856 -13745 GPRESSURE: 3235700 943.285 237.727 -186.721 123.432 593.424 -374.647 -95.9212 -353.587 -1398.92 PRESSAVG: 3235700 683.93 -79.912 33.4641 -79.912 456.818 76.2483 36.2747 72.0579 -1276.54 GPRESSAVG: 3235700 690.706 -73.4195 41.7302 -71.9313 471.341 67.2172 23.6293 75.9614 -1280.61 ENERGY: 3235700 6431.5716 12224.1638 4958.4536 242.7532 -113318.0390 1108.0742 1.1336 0.0000 35255.7205 -53096.1687 308.8887 -88351.8891 -52910.1284 308.7056 -12261.0977 45.9308 454573.0771 -45.2626 -39.5199 SMD 3235800 -14.5085 -5.55894 -26.4197 0 0 -194.645 PRESSURE: 3235800 -11759.4 -121.212 -162.821 -121.212 -12313 -43.0787 -160.368 -59.5141 -13312.7 GPRESSURE: 3235800 753.051 -96.6903 87.5234 -42.7698 36.0382 91.1704 -97.1977 202.504 -1134.77 PRESSAVG: 3235800 825.32 2.35063 -18.3302 2.35063 362.452 64.7438 -22.4668 53.5574 -1063.65 GPRESSAVG: 3235800 823.756 1.30596 -6.55063 -2.95536 350.328 72.4828 -10.1794 57.367 -1056.87 ENERGY: 3235800 6384.1173 12320.3010 4984.2812 251.3567 -113407.7481 1131.9046 1.4915 0.0000 35222.9340 -53111.3619 308.6014 -88334.2959 -52921.2355 309.3175 -12461.6730 -115.2281 454845.2337 41.3748 39.0699 SMD 3235900 -14.4223 -5.25021 -26.5169 0 0 -161.231 PRESSURE: 3235900 -11528.1 -236.706 -251.4 -236.706 -11738.6 27.4742 -247.872 14.8637 -13231.2 GPRESSURE: 3235900 867.67 -230.662 27.855 -109.689 709.816 61.2801 -75.5303 -64.4962 -823.677 PRESSAVG: 3235900 725.615 -65.2814 76.3455 -65.2814 377.629 13.6095 83.2406 -3.68215 -1104.45 GPRESSAVG: 3235900 726.628 -70.8873 58.6957 -66.2139 377.044 6.61785 78.4445 -8.27789 -1112.37 ENERGY: 3235900 6484.6657 12225.2291 4996.8743 248.1373 -113709.6157 1474.9737 1.1817 0.0000 35189.1532 -53089.4009 308.3055 -88278.5540 -52910.5438 308.5645 -12165.9643 251.2694 453431.1235 -0.4027 -2.9011 SMD 3236000 -14.9087 -5.18482 -26.518 0 0 -161.178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3236000 -10978.9 -158.232 -58.3936 -158.232 -11768.7 43.511 -56.4369 35.108 -13281.1 GPRESSURE: 3236000 1199.37 -236.053 -20.2401 -137.464 469.339 -13.2254 33.0571 48.1781 -1210.77 PRESSAVG: 3236000 830.451 -61.6481 37.8997 -61.6481 392.04 -115.763 39.5891 -126.203 -1203.46 GPRESSAVG: 3236000 821.967 -56.0346 37.5197 -58.6946 395.057 -118.612 42.8024 -121.268 -1203.51 TIMING: 3236000 CPU: 45358.5, 0.0229675/step Wall: 45358.5, 0.0229675/step, 25.6662 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3236000 6398.4663 12197.6797 4996.1524 229.9962 -113406.3061 1148.4023 1.3572 0.0000 35339.8885 -53094.3636 309.6261 -88434.2521 -52908.6496 310.2326 -12009.5869 152.6462 453544.1574 6.3434 4.5064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3236000 WRITING COORDINATES TO DCD FILE AT STEP 3236000 WRITING COORDINATES TO RESTART FILE AT STEP 3236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3236000 FINISHED WRITING RESTART VELOCITIES SMD 3236100 -14.5289 -5.11113 -26.4304 0 0 -191.981 PRESSURE: 3236100 -11150.7 -101.914 90.6098 -101.914 -11700.7 -457.024 94.6263 -457.263 -13334.3 GPRESSURE: 3236100 830.366 -210.59 -20.242 -96.7761 512.509 -138.103 82.5712 -172.854 -1101.78 PRESSAVG: 3236100 865.309 23.9069 41.8249 23.9069 398.125 -74.9644 44.9066 -78.5677 -1211.44 GPRESSAVG: 3236100 872.732 17.087 45.3815 19.3218 390.426 -60.9509 44.4579 -68.19 -1202.52 ENERGY: 3236100 6307.5229 12351.4948 4935.4076 248.6144 -113340.9235 1189.2349 1.2316 0.0000 35325.5861 -52981.8312 309.5008 -88307.4173 -52793.3176 309.8983 -12061.9090 80.3637 454876.2951 17.3313 20.2122 SMD 3236200 -14.3668 -5.47643 -26.4913 0 0 -171.149 PRESSURE: 3236200 -10933.8 124.477 182.833 124.477 -11407.4 86.084 181.216 85.9621 -13261.9 GPRESSURE: 3236200 1199.74 -75.6318 74.7433 -16.6175 747.324 199.109 156.301 171.696 -1136.76 PRESSAVG: 3236200 846.848 -89.9646 -40.5047 -89.9646 446.163 36.2791 -38.5948 38.2537 -1300.97 GPRESSAVG: 3236200 848.002 -93.2477 -47.7001 -81.0011 449.726 40.1567 -39.8215 33.1884 -1299.61 ENERGY: 3236200 6394.2205 12182.3839 5033.4969 264.8957 -113551.2590 1400.7871 0.7595 0.0000 35390.2241 -52884.4912 310.0671 -88274.7153 -52698.2835 310.1499 -11867.6721 270.1040 455348.6779 -2.6516 -0.6266 SMD 3236300 -14.5474 -5.51315 -26.3424 0 0 -223.233 PRESSURE: 3236300 -11039.4 109.319 -159.994 109.319 -12585.1 103.486 -160.573 97.5865 -13819.5 GPRESSURE: 3236300 884.056 -171.792 -128.962 -74.7218 -216.206 221.116 -78.4405 93.3917 -1560.72 PRESSAVG: 3236300 752.431 -3.98199 11.4683 -3.98199 412.266 -14.4745 9.44658 -17.0918 -1168.13 GPRESSAVG: 3236300 749.387 -2.98199 22.7902 0.0118066 418.285 -26.2965 9.86599 -29.7151 -1178.76 ENERGY: 3236300 6475.2211 12334.8656 4991.1392 255.0814 -113229.7459 1107.5690 0.9066 0.0000 35134.7822 -52930.1808 307.8291 -88064.9630 -52742.8471 310.3257 -12481.3105 -297.6234 456640.3747 -1.1436 -3.6968 SMD 3236400 -14.4106 -5.44791 -26.5298 0 0 -158.465 PRESSURE: 3236400 -12162.2 177.431 -62.9693 177.431 -12509.9 145.932 -58.1005 141.367 -13260.9 GPRESSURE: 3236400 294.464 -98.1842 80.3129 -38.4985 125.31 424.399 113.515 256.757 -1109.9 PRESSAVG: 3236400 779.246 135.988 -79.2686 135.988 422.258 70.302 -77.5868 66.7712 -1192.3 GPRESSAVG: 3236400 775.544 133.566 -80.6385 123.82 425.962 73.5283 -70.2071 78.6769 -1190.66 ENERGY: 3236400 6396.2716 12304.0813 4995.9663 255.9485 -113329.0678 1190.9300 1.3753 0.0000 35227.5374 -52956.9575 308.6418 -88184.4948 -52770.6863 310.3081 -12644.3500 -230.0419 456319.1581 3.0679 3.6167 SMD 3236500 -14.3513 -5.21753 -26.2832 0 0 -244.503 PRESSURE: 3236500 -10786.3 88.8204 76.8744 88.8204 -11720.1 201.568 69.9308 205.371 -12826 GPRESSURE: 3236500 1275.03 63.6972 181.861 136.18 805.144 140.829 231.332 133.89 -573.787 PRESSAVG: 3236500 782.85 142.027 -46.4931 142.027 424.985 49.4842 -46.5212 47.7204 -1174.39 GPRESSAVG: 3236500 785.218 137.328 -55.1965 152.986 419.886 53.8531 -54.8162 43.6524 -1172.86 ENERGY: 3236500 6434.9503 12279.0449 4997.1544 253.9531 -113601.6067 1486.5739 2.0085 0.0000 35210.5238 -52937.3978 308.4927 -88147.9216 -52751.1484 309.4161 -11777.4454 502.1280 454183.0339 11.1496 10.7496 SMD 3236600 -14.6789 -5.26295 -26.0646 0 0 -320.801 PRESSURE: 3236600 -11249.3 -59.5352 66.8618 -59.5352 -11563.1 424.657 59.3264 428.139 -12976.2 GPRESSURE: 3236600 774.776 -38.0283 20.4155 -41.0119 629.429 287.714 232.863 234.147 -667.534 PRESSAVG: 3236600 809.016 -6.30183 -4.36312 -6.30183 474.275 109.966 -12.2412 112.087 -1261.62 GPRESSAVG: 3236600 809.3 16.1969 -0.580958 -1.08752 458.274 96.8075 -14.3896 113.522 -1260.6 ENERGY: 3236600 6384.1189 12317.1590 5083.2820 230.3739 -113536.9782 1245.8872 1.7413 0.0000 35254.0061 -53020.4097 308.8737 -88274.4158 -52834.2616 310.0587 -11929.5714 245.5572 453781.1631 7.2231 2.3231 SMD 3236700 -14.1627 -4.803 -26.4035 0 0 -203.414 PRESSURE: 3236700 -11455.1 239.545 -204.328 239.545 -10879.7 178.987 -200.508 186.298 -13326.8 GPRESSURE: 3236700 993.122 173.408 -88.2344 79.2679 1022.58 129.591 -79.0678 85.5323 -1019.93 PRESSAVG: 3236700 618.358 95.3465 58.1552 95.3465 427.493 118.711 57.3194 121.774 -1096.36 GPRESSAVG: 3236700 621.353 77.8878 59.9615 83.6644 439.322 120.965 65.0877 127.4 -1102.58 ENERGY: 3236700 6419.4491 12183.1949 5010.1622 239.9528 -113556.8901 1306.8402 0.7172 0.0000 35393.6785 -53002.8952 310.0974 -88396.5736 -52814.3579 309.7447 -11887.1855 331.9225 453937.3134 -16.8356 -13.9698 SMD 3236800 -14.0661 -5.06353 -26.3016 0 0 -239.153 PRESSURE: 3236800 -11364.6 -139.61 115.778 -139.61 -11209 253.609 126.052 258.8 -12841 GPRESSURE: 3236800 844.128 20.9892 76.0266 61.1381 769.471 96.6227 78.4427 119.401 -1079.4 PRESSAVG: 3236800 726.681 56.2653 21.8329 56.2653 476.759 -7.73255 29.0766 -2.16387 -1178.93 GPRESSAVG: 3236800 724.181 58.3166 21.3572 52.289 479.386 -8.70374 29.6208 -16.3247 -1176.84 ENERGY: 3236800 6465.2992 12248.2690 4985.6599 264.5972 -113637.3159 1438.7420 0.7622 0.0000 35191.7310 -53042.2553 308.3281 -88233.9863 -52860.0952 309.5331 -11804.8559 178.0664 453948.5235 8.1706 8.9090 SMD 3236900 -14.1698 -4.70018 -26.2119 0 0 -270.667 PRESSURE: 3236900 -10862.3 -2.34136 90.4121 -2.34136 -12009.4 185.798 96.7939 189.29 -12724.4 GPRESSURE: 3236900 972.482 84.0859 174.952 -87.074 87.8804 92.4045 166.401 158.615 -1033.03 PRESSAVG: 3236900 643.066 15.1303 108.524 15.1303 393.434 -2.31836 117.924 2.27166 -1140.76 GPRESSAVG: 3236900 652.907 27.8313 104.155 18.5885 387.996 4.49917 100.952 9.4773 -1139.28 ENERGY: 3236900 6334.4005 12211.2135 5020.4325 264.5804 -113559.1033 1238.5278 0.3225 0.0000 35362.9401 -53126.6861 309.8281 -88489.6261 -52935.2029 309.3007 -11865.3547 9.1098 454411.0668 -34.7524 -32.7930 SMD 3237000 -14.9025 -4.51313 -26.2585 0 0 -254.811 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3237000 WRITING COORDINATES TO RESTART FILE AT STEP 3237000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3237000 -11213.6 431.807 -49.7311 431.807 -12102.8 165.667 -52.0149 170.175 -13090.2 GPRESSURE: 3237000 1099.33 341.196 -163.962 297.974 488.723 -39.0472 3.75849 86.6996 -1063.08 PRESSAVG: 3237000 783.159 34.4677 121.592 34.4677 360.982 17.9533 125.793 24.9057 -1168.22 GPRESSAVG: 3237000 783.607 18.846 121.444 42.8194 373.547 13.82 131.63 22.9649 -1166.72 TIMING: 3237000 CPU: 45381.4, 0.0228708/step Wall: 45381.4, 0.0228708/step, 25.5518 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3237000 6504.0418 12116.7685 5009.2691 244.8273 -113523.3252 1284.3261 0.7640 0.0000 35297.5470 -53065.7814 309.2552 -88363.3285 -52884.5644 309.2305 -12135.5514 174.9922 454649.2393 -8.0273 -3.1873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3237000 WRITING VELOCITIES TO RESTART FILE AT STEP 3237000 FINISHED WRITING RESTART VELOCITIES SMD 3237100 -15.052 -4.78847 -26.4477 0 0 -189.435 PRESSURE: 3237100 -11626.3 42.4667 488.21 42.4667 -11759.9 14.9423 491.592 15.8254 -12624.9 GPRESSURE: 3237100 873.192 35.5609 284.274 40.1689 696.264 15.5639 409.064 89.6304 -616.704 PRESSAVG: 3237100 733.055 92.953 218.5 92.953 356.503 47.3266 218.674 51.4866 -1011.57 GPRESSAVG: 3237100 725.525 99.9229 212.847 86.9291 362.198 51.846 221.923 45.7447 -1007.53 ENERGY: 3237100 6328.6497 12325.3715 5028.2069 255.7817 -114039.3190 1557.7367 2.1715 0.0000 35445.1631 -53096.2379 310.5485 -88541.4010 -52906.0047 310.2372 -12003.7041 317.5838 454244.5066 25.9955 26.7299 SMD 3237200 -14.8197 -4.72025 -26.4629 0 0 -184.49 PRESSURE: 3237200 -12029.4 62.5363 447.645 62.5363 -12444.2 13.0635 443.8 10.3182 -13200.5 GPRESSURE: 3237200 299.325 31.7283 165.226 60.0864 71.0571 -33.0922 149.036 144.589 -1303.34 PRESSAVG: 3237200 697.653 47.0722 253.383 47.0722 327.153 74.6856 251.435 71.0468 -1049.86 GPRESSAVG: 3237200 696.309 47.4144 259.871 49.8391 311.193 65.1889 256.058 80.6667 -1052.19 ENERGY: 3237200 6447.6632 12136.9037 5017.4995 244.1642 -112895.9823 1025.8434 1.5355 0.0000 34856.5891 -53165.7838 305.3918 -88022.3729 -52978.5434 309.3654 -12558.0515 -310.9867 455639.1346 -8.3518 -14.8959 SMD 3237300 -14.9009 -4.79886 -26.2077 0 0 -273.509 PRESSURE: 3237300 -11663.7 259.906 213.385 259.906 -12295 151.024 210.739 157.763 -13034.8 GPRESSURE: 3237300 412.314 140.74 93.638 322.05 67.8237 -37.6969 -192.308 38.9886 -1164.13 PRESSAVG: 3237300 778.998 41.0631 176.842 41.0631 221.667 15.756 174.583 18.3901 -927.247 GPRESSAVG: 3237300 785.464 39.1668 171.829 42.603 226.882 14.417 164.431 18.6918 -931.714 ENERGY: 3237300 6444.8400 12318.6648 5008.4767 253.8502 -113456.1246 1200.4691 0.8789 0.0000 35070.4147 -53158.5302 307.2652 -88228.9449 -52981.1150 308.8798 -12331.1827 -227.9969 455274.7968 24.4729 26.8774 SMD 3237400 -14.5292 -4.70791 -26.1435 0 0 -296.16 PRESSURE: 3237400 -11099.6 -25.0561 84.334 -25.0561 -11887.4 -129.949 82.2634 -122.018 -12768.1 GPRESSURE: 3237400 991.906 -127.056 -72.6757 -80.237 476.024 -158.24 -106.186 -400.546 -817.22 PRESSAVG: 3237400 772.322 57.2638 68.2353 57.2638 246.539 35.799 66.079 46.2054 -1006.3 GPRESSAVG: 3237400 767.378 62.0949 72.5518 46.3133 256.298 37.4726 73.3348 43.6906 -1002.53 ENERGY: 3237400 6394.7610 12228.3529 4939.7913 239.0871 -113436.9479 1238.2125 0.6831 0.0000 35264.5351 -53131.5248 308.9659 -88396.0600 -52951.3677 309.3621 -11918.3330 216.9032 455277.9213 4.1857 7.0501 SMD 3237500 -14.5698 -4.59491 -26.221 0 0 -269.593 PRESSURE: 3237500 -11874.5 -51.1829 358.674 -51.1829 -12278.1 322.956 349.094 326.382 -13353.5 GPRESSURE: 3237500 563.852 -78.7897 201.879 -47.6142 82.0536 154.679 260.25 93.7532 -1121.7 PRESSAVG: 3237500 767.914 89.6937 12.4435 89.6937 245.763 74.9257 6.02245 81.5886 -1028.32 GPRESSAVG: 3237500 769.727 92.8579 13.6001 90.0561 236.595 80.1825 9.67952 77.8605 -1035.1 ENERGY: 3237500 6445.2220 12206.5009 5003.7379 257.9464 -113596.3554 1272.1758 1.3015 0.0000 35328.2262 -53081.2448 309.5239 -88409.4709 -52896.2668 309.4742 -12502.0145 -158.5974 455529.8846 -4.8800 -9.5932 SMD 3237600 -14.5594 -4.49054 -26.6205 0 0 -131.151 PRESSURE: 3237600 -11573.1 413.024 -27.7155 413.024 -11843.3 338.888 -41.3079 346.239 -12907.2 GPRESSURE: 3237600 651.765 217.702 33.4336 264.028 505.038 165.249 140.118 48.1403 -585.653 PRESSAVG: 3237600 819.746 4.66307 83.2268 4.66307 305.864 140.876 70.388 147.69 -1128.28 GPRESSAVG: 3237600 813.911 -0.241283 89.3799 21.3069 302.817 141.599 69.8198 153.098 -1125.2 ENERGY: 3237600 6467.0408 12382.3769 4931.5204 250.2670 -113620.4056 1247.1625 1.5478 0.0000 35265.4908 -53074.9994 308.9743 -88340.4902 -52893.9417 310.1941 -12107.8623 190.3833 454828.5540 -0.8892 -2.8245 SMD 3237700 -14.7366 -4.75063 -26.9098 0 0 -30.9946 PRESSURE: 3237700 -11518.4 405.715 -178.254 405.715 -12551.8 578.526 -191.697 592.979 -13642.8 GPRESSURE: 3237700 673.808 353.972 126.774 399.82 -42.8321 494.062 -162.752 521.564 -1382.03 PRESSAVG: 3237700 841.104 96.4783 28.1045 96.4783 228.137 66.5895 15.8367 78.7783 -1093.77 GPRESSAVG: 3237700 842.363 94.2413 25.9999 80.7188 233.007 75.4446 4.25729 68.5549 -1090.75 ENERGY: 3237700 6447.1433 12262.1678 5020.5431 229.0757 -113497.7309 1227.2435 1.3986 0.0000 35276.3008 -53033.8581 309.0690 -88310.1589 -52853.6765 309.7368 -12571.0026 -250.3507 455181.9849 -8.1761 -5.1252 SMD 3237800 -14.9977 -4.09796 -26.4168 0 0 -202.618 PRESSURE: 3237800 -11223.8 -85.0505 208.219 -85.0505 -11756.2 128.022 207.749 143.392 -13716.4 GPRESSURE: 3237800 935.835 -99.616 236.555 -70.0676 531.612 136.691 89.7407 125.252 -1402.88 PRESSAVG: 3237800 769.218 52.4493 11.8289 52.4493 327.798 122.932 4.72509 140.417 -1092.07 GPRESSAVG: 3237800 768.545 62.3967 -4.85293 60.7817 326.071 115.492 13.903 150.256 -1097.56 ENERGY: 3237800 6397.5134 12328.6107 5039.1374 239.2141 -113632.3523 1205.5035 0.9574 0.0000 35396.3303 -53025.0856 310.1206 -88421.4159 -52834.6966 310.7337 -12232.0998 21.5214 455661.2354 1.6471 -0.9800 SMD 3237900 -15.2545 -3.86211 -26.1947 0 0 -280.113 PRESSURE: 3237900 -11151.3 -107.153 401.163 -107.153 -11794.5 233.707 402.498 243.749 -13126.3 GPRESSURE: 3237900 1012.42 109.855 315.549 -68.9712 485.634 393.649 152.415 164.314 -855.198 PRESSAVG: 3237900 810.674 69.175 23.4758 69.175 278.395 79.8871 24.2562 95.9453 -1201.19 GPRESSAVG: 3237900 812.081 60.2734 33.5466 67.1174 279.757 91.3571 23.9777 95.0243 -1193.53 ENERGY: 3237900 6421.7684 12331.2661 4942.4983 251.8408 -113618.9986 1286.2761 0.5639 0.0000 35248.7279 -53136.0570 308.8274 -88384.7849 -52946.9643 310.3970 -12024.0540 214.2870 454954.9111 -37.3730 -33.8978 SMD 3238000 -15.3151 -3.87199 -26.539 0 0 -160.831 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3238000 -11782.3 -137.964 114.182 -137.964 -11938.1 60.7685 111.378 70.9587 -14173.7 GPRESSURE: 3238000 125.473 23.537 109.147 -156.451 81.4857 101.974 -57.5251 121.749 -2187.48 PRESSAVG: 3238000 892.453 47.9877 61.1526 47.9877 413.786 52.0291 62.4026 61.3894 -1237.74 GPRESSAVG: 3238000 884.548 47.4222 66.4958 52.138 416.748 38.2209 56.9747 70.1874 -1247.28 TIMING: 3238000 CPU: 45404.2, 0.0228704/step Wall: 45404.2, 0.0228704/step, 25.5449 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3238000 6426.0230 12294.4300 4960.5243 243.2251 -113309.3353 1045.9868 0.6469 0.0000 35298.9621 -53039.5373 309.2676 -88338.4993 -52847.2952 309.8877 -12631.3698 -660.1732 455899.5772 22.8318 18.0054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3238000 WRITING COORDINATES TO DCD FILE AT STEP 3238000 WRITING COORDINATES TO RESTART FILE AT STEP 3238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3238000 FINISHED WRITING RESTART VELOCITIES SMD 3238100 -15.338 -4.29639 -26.7269 0 0 -95.9139 PRESSURE: 3238100 -11250 32.5995 -92.0096 32.5995 -11798 141.223 -96.5075 155.141 -13154.3 GPRESSURE: 3238100 1074.28 -75.4297 -188.21 58.4449 621.258 129.059 -189.589 164.034 -1095.61 PRESSAVG: 3238100 716.72 -47.4509 -41.1755 -47.4509 458.285 154.018 -46.0905 169.727 -1065.65 GPRESSAVG: 3238100 728.778 -46.7403 -46.1323 -54.8854 453.645 149.043 -49.9977 163.399 -1067.63 ENERGY: 3238100 6484.9258 12183.2614 4964.1472 234.7050 -113578.9056 1403.6784 1.7902 0.0000 35235.1271 -53071.2705 308.7083 -88306.3976 -52893.0890 308.9478 -12067.4679 199.9762 456017.5017 36.4502 38.2635 SMD 3238200 -15.0344 -4.69179 -26.586 0 0 -145.224 PRESSURE: 3238200 -11232.8 -269.281 -7.99014 -269.281 -12209.4 352.235 -15.6401 358.724 -13107 GPRESSURE: 3238200 831.413 -159.248 91.6081 -52.8488 -48.808 246.18 53.4887 273.133 -1223.12 PRESSAVG: 3238200 809.269 -1.13217 -90.4084 -1.13217 287.618 147.259 -93.8983 157.033 -1184.41 GPRESSAVG: 3238200 807.261 -2.72646 -84.3324 8.66498 283.208 156.367 -92.5591 147.394 -1183.65 ENERGY: 3238200 6402.8337 12191.6462 4917.3756 249.8776 -113324.7763 1248.2627 1.6210 0.0000 35225.4451 -53087.7144 308.6234 -88313.1594 -52903.6298 308.7707 -12183.0514 -146.8382 457255.5007 -29.1739 -31.0618 SMD 3238300 -15.0844 -4.85236 -26.1106 0 0 -310.704 PRESSURE: 3238300 -11365.2 -251.272 -190.339 -251.272 -11587.9 95.5895 -187.929 104.189 -12805.1 GPRESSURE: 3238300 984.187 -236.976 -75.2414 -232.21 498.826 -61.2556 17.0846 -29.0774 -907.731 PRESSAVG: 3238300 811.972 -128.862 -60.4574 -128.862 247.84 158.497 -63.0358 166.363 -1096.18 GPRESSAVG: 3238300 811.436 -121.829 -52.5178 -138.66 254.041 144.565 -58.8653 161.646 -1099 ENERGY: 3238300 6296.8879 12208.2231 4938.0735 246.3595 -113573.1125 1371.8803 0.8130 0.0000 35382.0943 -53128.7809 309.9959 -88510.8752 -52935.9237 309.7359 -11919.3825 191.7607 455379.1995 -12.1233 -11.1739 SMD 3238400 -15.2967 -4.98871 -26.2309 0 0 -269.266 PRESSURE: 3238400 -12490.5 -157.053 -393.794 -157.053 -12560.8 87.0833 -388.241 90.3293 -13976.6 GPRESSURE: 3238400 -100.139 72.5973 -259.832 9.77474 -226.336 174.885 -216.55 86.2378 -1782.58 PRESSAVG: 3238400 739.653 -13.3126 -99.0958 -13.3126 329.025 85.6557 -94.0664 93.3666 -1124.83 GPRESSAVG: 3238400 738.236 -16.2244 -106.679 -15.9357 330.259 86.3235 -96.5838 109.444 -1112.95 ENERGY: 3238400 6401.1616 12353.5556 5001.1019 253.8199 -113473.3414 1105.8397 1.1805 0.0000 35309.3664 -53047.3157 309.3587 -88356.6821 -52855.7034 310.0527 -13009.3101 -703.0191 455857.4906 -18.7187 -14.8192 SMD 3238500 -15.1189 -5.13268 -26.0212 0 0 -342.475 PRESSURE: 3238500 -11099.6 -519.462 -64.8629 -519.462 -11585.1 128.676 -61.5336 127.53 -12806.6 GPRESSURE: 3238500 1140.57 -12.1495 31.0059 -129.174 811.61 226.395 51.7207 243.862 -627.858 PRESSAVG: 3238500 668.26 -21.9254 -81.2253 -21.9254 429.814 90.4684 -78.6758 89.6686 -1079.76 GPRESSAVG: 3238500 674.546 -17.7473 -81.6452 -11.7222 417.77 91.1793 -80.5288 78.3946 -1079.46 ENERGY: 3238500 6361.9341 12295.0113 4940.1544 251.1087 -113495.1093 1233.1291 0.8689 0.0000 35229.2877 -53183.6151 308.6571 -88412.9028 -53000.6284 309.0622 -11830.4191 441.4412 455641.6363 6.1032 4.2863 SMD 3238600 -14.9556 -5.06142 -26.1435 0 0 -300.328 PRESSURE: 3238600 -11745.2 35.2862 243.461 35.2862 -12468 244.454 249.156 240.792 -12749.2 GPRESSURE: 3238600 558.701 31.386 309.774 68.2721 84.2208 289.79 113.695 222.98 -945.32 PRESSAVG: 3238600 760.897 17.6806 -87.8211 17.6806 276.007 90.3446 -84.3663 83.9737 -970.112 GPRESSAVG: 3238600 754.37 18.5908 -84.4976 12.1899 278.199 100.67 -86.7813 88.1339 -970.858 ENERGY: 3238600 6390.5367 12244.3785 4926.1225 243.0078 -113414.3944 1185.1460 0.6980 0.0000 35308.3459 -53116.1590 309.3498 -88424.5049 -52934.9391 309.1635 -12320.8346 -100.7993 455603.2482 22.2641 20.5704 SMD 3238700 -14.9418 -5.01995 -25.9372 0 0 -372.322 PRESSURE: 3238700 -11102.5 -143.617 52.1233 -143.617 -11184.9 5.84633 65.5885 6.81616 -12220.6 GPRESSURE: 3238700 1202.32 22.5516 -18.8581 -141.298 1098.17 -101.944 -162.723 -141.52 -140.685 PRESSAVG: 3238700 737.895 -37.1914 -76.9925 -37.1914 253.833 128.25 -65.3982 126.717 -1070.83 GPRESSAVG: 3238700 739.696 -51.9183 -75.4974 -41.1525 258.183 123.895 -65.1622 127.386 -1064.99 ENERGY: 3238700 6262.1644 12309.7143 5017.9916 237.1309 -113587.6032 1390.9597 1.5714 0.0000 35247.7695 -53120.3014 308.8190 -88368.0710 -52928.3515 308.4470 -11502.6676 719.9370 455034.7472 -26.3683 -22.3699 SMD 3238800 -14.8515 -5.18264 -25.7745 0 0 -429.214 PRESSURE: 3238800 -11379.4 -181.037 -83.4529 -181.037 -12053.7 399.819 -75.9262 403.651 -13186.6 GPRESSURE: 3238800 891.301 -189.308 105.429 -163.356 177.792 190.792 -74.466 363.52 -957.26 PRESSAVG: 3238800 774.069 -92.6547 -29.9453 -92.6547 315.128 190.047 -19.4767 192.748 -1076.92 GPRESSAVG: 3238800 776.78 -83.5039 -35.6354 -96.3656 313.666 196.832 -11.1359 191.182 -1081.42 ENERGY: 3238800 6398.5662 12242.6823 4939.0044 236.3250 -113380.4076 1133.9531 1.3004 0.0000 35371.4752 -53057.1009 309.9029 -88428.5761 -52874.1953 309.5674 -12206.5775 37.2777 454441.2508 4.0913 3.0071 SMD 3238900 -14.6916 -5.63804 -25.8991 0 0 -386.257 PRESSURE: 3238900 -11483.5 64.1296 -135.463 64.1296 -12507.2 178.082 -133.54 181.863 -13886.5 GPRESSURE: 3238900 555.753 -111.625 59.1851 -46.7339 -375.241 -310.542 -70.9659 122.178 -1570.48 PRESSAVG: 3238900 905.779 -97.6546 -5.36739 -97.6546 367.235 164.643 0.5407 167.781 -1161.99 GPRESSAVG: 3238900 903.609 -89.1933 -5.83396 -93.5963 361.258 160.259 -2.71608 163.957 -1173.58 ENERGY: 3238900 6408.4391 12206.7852 4991.0231 259.6744 -113171.1580 928.2592 1.2693 0.0000 35322.0477 -53053.6601 309.4698 -88375.7078 -52854.0566 310.0443 -12625.7313 -463.3224 456114.3377 37.0081 30.4281 SMD 3239000 -14.7118 -5.64736 -26.0506 0 0 -333.985 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3239000 -11076.8 339.972 -123.16 339.972 -11449 503.972 -136.297 498.502 -13373.3 GPRESSURE: 3239000 991.561 96.3931 -9.87848 338.57 766.36 283.406 174.196 290.433 -797.228 PRESSAVG: 3239000 859.466 30.0285 11.9534 30.0285 291.19 163.368 4.73785 161.44 -1122.24 GPRESSAVG: 3239000 859.109 25.4012 7.48656 33.4286 298.787 153.146 8.93475 166.286 -1114.04 TIMING: 3239000 CPU: 45427.1, 0.0228955/step Wall: 45427.1, 0.0228955/step, 25.5667 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3239000 6359.5958 12344.1623 4981.2001 263.1305 -113579.7798 1230.8366 2.2939 0.0000 35353.8864 -53044.6742 309.7488 -88398.5606 -52856.9935 309.6931 -11966.3498 320.2310 455212.4054 9.4713 14.6180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3239000 WRITING COORDINATES TO DCD FILE AT STEP 3239000 WRITING COORDINATES TO RESTART FILE AT STEP 3239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3239000 FINISHED WRITING RESTART VELOCITIES SMD 3239100 -14.4831 -5.69666 -25.8113 0 0 -417.461 PRESSURE: 3239100 -11287.5 140.566 -244.133 140.566 -11906.4 511.563 -248.133 508.603 -13503.2 GPRESSURE: 3239100 689.116 102.055 -171.976 55.0847 417.358 314.579 -169.618 346.563 -1120.74 PRESSAVG: 3239100 838.241 42.6393 -14.2067 42.6393 282.201 112.846 -23.3552 110.117 -1159.34 GPRESSAVG: 3239100 833.347 49.2744 -3.45758 36.1676 287.683 117.077 -31.6786 108.723 -1154.66 ENERGY: 3239100 6511.4239 12274.0459 4976.4588 251.1578 -113424.3499 1189.2414 1.9221 0.0000 35201.1734 -53018.9266 308.4108 -88220.0999 -52832.5432 309.4382 -12232.3918 -4.7541 454424.2499 -12.9648 -11.2115 SMD 3239200 -14.5012 -5.70675 -25.9924 0 0 -354.91 PRESSURE: 3239200 -11973.2 140.303 -113.016 140.303 -12160.6 51.5936 -115.84 61.722 -13745.6 GPRESSURE: 3239200 613.61 19.5242 -187.115 -3.71286 20.4834 86.9504 -282.851 109.551 -1362.03 PRESSAVG: 3239200 983.044 -0.339001 -42.5113 -0.339001 346.235 122.742 -45.9589 121.204 -1200.82 GPRESSAVG: 3239200 987.872 -9.44146 -55.8836 0.316953 338.459 124.267 -45.3105 128.185 -1205.36 ENERGY: 3239200 6385.4708 12268.5758 4959.9350 241.7125 -113216.9485 965.4579 1.4824 0.0000 35512.6944 -52881.6198 311.1401 -88394.3142 -52690.5063 310.2791 -12626.4508 -242.6454 455359.3660 42.8180 40.3247 LDB: ============= START OF LOAD BALANCING ============== 45439.3 LDB: ============== END OF LOAD BALANCING =============== 45439.3 SMD 3239300 -14.7722 -5.86539 -25.6227 0 0 -483.678 PRESSURE: 3239300 -11014.1 74.2035 -67.2531 74.2035 -11970.4 195.402 -64.0368 202.392 -13102.1 GPRESSURE: 3239300 998.559 35.7417 14.6143 149.737 93.5877 225.123 -192.889 412.855 -985.444 PRESSAVG: 3239300 803.696 64.5965 -83.9791 64.5965 341.891 189.215 -82.7679 197.617 -1186.98 GPRESSAVG: 3239300 802.191 63.1361 -76.6078 74.7195 345.248 185.258 -85.6281 191.477 -1186.23 ENERGY: 3239300 6443.5662 12419.7189 5008.9654 224.6447 -113289.1380 1009.4132 0.7142 0.0000 35313.0991 -52869.0163 309.3914 -88182.1154 -52685.5008 309.8076 -12028.8755 35.5675 454059.5418 -13.7961 -12.9309 LDB: ============= START OF LOAD BALANCING ============== 45441.6 LDB: TIME 45441.6 LOAD: AVG 1.51567 MAX 1.57052 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23321 LDB: TIME 45441.6 LOAD: AVG 1.51567 MAX 1.57052 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23321 LDB: ============== END OF LOAD BALANCING =============== 45441.6 SMD 3239400 -14.783 -5.91424 -25.9832 0 0 -358.8 PRESSURE: 3239400 -11140.4 -398.279 21.0778 -398.279 -11916.1 509.584 21.1512 514.17 -13237.7 GPRESSURE: 3239400 712.971 -283.029 -42.2316 -191.957 496.079 150.482 -148.078 142.526 -1201.74 PRESSAVG: 3239400 860.435 36.888 19.5994 36.888 227.54 137.632 21.3503 143.923 -1065.14 GPRESSAVG: 3239400 855.451 39.2451 18.427 29.8374 226.434 137.052 23.6147 143.179 -1066.15 ENERGY: 3239400 6361.4743 12138.5520 4989.4886 242.5142 -113225.8651 1033.0799 1.4902 0.0000 35483.2992 -52975.9667 310.8826 -88459.2658 -52787.8624 310.0308 -12098.0634 2.4366 454477.9731 7.6106 5.2436 SMD 3239500 -14.5776 -5.60111 -25.9932 0 0 -355.663 PRESSURE: 3239500 -11260.3 -232.881 247.766 -232.881 -12105.4 413.081 243.568 421.149 -13337.3 GPRESSURE: 3239500 1006.38 18.6437 108.778 121.067 191.37 -15.7624 100.095 48.4812 -1113.34 PRESSAVG: 3239500 963.772 53.2488 129.248 53.2488 303.415 103.046 128.348 107.611 -1247.48 GPRESSAVG: 3239500 961.118 55.2092 126.05 50.329 303.811 99.7903 136.183 106.673 -1243.34 ENERGY: 3239500 6408.1756 12336.4095 5003.2376 248.6966 -113812.4552 1502.2169 1.7086 0.0000 35255.4751 -53056.5353 308.8865 -88312.0105 -52873.2721 309.1079 -12234.3165 28.1380 455724.3506 6.5708 7.1966 SMD 3239600 -14.1526 -5.16644 -26.5249 0 0 -171.298 PRESSURE: 3239600 -11405.1 -169.14 -116.488 -169.14 -12448.3 690.022 -118.935 693.303 -13271.9 GPRESSURE: 3239600 873.129 -108.661 -5.25261 -89.7452 -117.614 191.753 53.6255 490.953 -1281.21 PRESSAVG: 3239600 797.241 -46.4699 66.5056 -46.4699 258.956 222.987 63.007 229.688 -1055.75 GPRESSAVG: 3239600 806.249 -48.1281 65.7126 -33.492 259.209 225.869 67.5271 242.821 -1063.58 ENERGY: 3239600 6462.6958 12142.2813 4952.2945 248.1161 -113605.7578 1343.9062 1.7182 0.0000 35503.5563 -52951.1894 311.0601 -88454.7457 -52769.5378 310.6818 -12375.1121 -175.2310 456030.9564 0.1503 0.6245 SMD 3239700 -13.8892 -5.16417 -26.2443 0 0 -269.134 PRESSURE: 3239700 -10511.3 -183.457 140.37 -183.457 -12344.7 272.876 138.48 287.02 -12943.3 GPRESSURE: 3239700 1331.12 -129.825 286.746 -201.083 77.4225 332.226 283.339 273.299 -871.908 PRESSAVG: 3239700 787.6 34.2659 131.819 34.2659 220.685 278.886 130.817 287.745 -954.767 GPRESSAVG: 3239700 785.44 25.3655 135.973 25.5674 223.297 282.179 126.052 280.246 -952.479 ENERGY: 3239700 6351.0745 12359.3316 4955.9134 243.4146 -113245.2932 1176.9287 2.6063 0.0000 35246.1746 -52909.8495 308.8051 -88156.0241 -52729.9450 310.3264 -11933.0804 178.8780 456396.3351 17.8394 18.7527 SMD 3239800 -14.0272 -5.08536 -26.0101 0 0 -350.83 PRESSURE: 3239800 -11565.4 269.706 38.0606 269.706 -12171.4 -53.6612 34.5467 -42.4148 -13738.5 GPRESSURE: 3239800 573.445 331.128 50.1152 255.543 212.882 82.0463 -22.5172 -175.725 -1492.47 PRESSAVG: 3239800 983.906 -39.5866 79.2982 -39.5866 240.109 89.0581 76.5686 98.8593 -1125.87 GPRESSAVG: 3239800 984.515 -34.5018 75.9637 -38.076 245.203 76.8678 70.6348 99.7339 -1125.96 ENERGY: 3239800 6366.6065 12196.8434 4919.2421 235.3754 -113420.9377 1316.3018 3.1975 0.0000 35458.5500 -52924.8209 310.6658 -88383.3709 -52742.4515 309.7998 -12491.7791 -235.3817 455067.2020 32.7164 34.5874 SMD 3239900 -14.1672 -5.31096 -26.2155 0 0 -279.822 PRESSURE: 3239900 -11091.5 -28.6306 283.427 -28.6306 -12385.3 116.562 279.66 125.202 -13026.2 GPRESSURE: 3239900 988.724 -153.497 445.523 15.2382 424.506 94.7338 333.613 79.6026 -944.722 PRESSAVG: 3239900 853.71 -32.9794 202.87 -32.9794 279.544 100.541 198.923 109.256 -1172.89 GPRESSAVG: 3239900 851.54 -28.5127 205.335 -28.3652 272.624 108.73 209.747 109.953 -1165.02 ENERGY: 3239900 6324.8804 12231.4130 5020.0687 255.7629 -113485.5415 1223.3009 2.3781 0.0000 35577.4600 -52850.2773 311.7076 -88427.7374 -52659.5084 310.7509 -12167.6537 156.1694 455119.1402 -13.2108 -13.6205 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3240000 -14.1129 -5.66684 -26.1429 0 0 -305.409 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3240000 -10753.1 -269.869 238.528 -269.869 -11765 264.506 233.512 278.31 -13059.1 GPRESSURE: 3240000 1235.57 -113.524 497.94 -247.227 525.648 281.865 204.849 353.369 -1123.14 PRESSAVG: 3240000 824.738 3.35164 196.871 3.35164 230.647 57.2486 190.904 69.8437 -1113.82 GPRESSAVG: 3240000 820.849 -4.22418 209.5 9.3097 224.356 69.1915 183.987 56.7645 -1122.63 TIMING: 3240000 CPU: 45450, 0.0229305/step Wall: 45450, 0.0229305/step, 25.5993 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240000 6385.5043 12257.8269 4941.2415 259.8864 -113229.7387 1210.7641 2.2019 0.0000 35246.3528 -52925.9608 308.8066 -88172.3135 -52749.0853 310.2916 -11859.0418 212.6932 455526.6866 -19.4792 -25.8102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3240000 WRITING COORDINATES TO DCD FILE AT STEP 3240000 WRITING COORDINATES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART VELOCITIES SMD 3240100 -14.0512 -5.37943 -26.2556 0 0 -266.587 PRESSURE: 3240100 -11214.2 -230.581 109.752 -230.581 -12303.3 380.835 104.376 398.786 -13532.7 GPRESSURE: 3240100 655.291 -80.6192 385.485 -66.8817 169.183 283.907 303.212 199.738 -1369.63 PRESSAVG: 3240100 880.803 18.9605 192.848 18.9605 316.056 116.628 189.743 133.881 -1213.8 GPRESSAVG: 3240100 883.178 31.5894 171.934 7.0098 317.323 118.006 189.65 148.37 -1208.36 ENERGY: 3240100 6399.6665 12159.8647 4954.4409 240.5426 -113383.8259 1167.8986 2.1173 0.0000 35518.4567 -52940.8387 311.1906 -88459.2954 -52751.4392 310.3522 -12350.0777 -181.7180 456100.9712 -5.6485 -2.6207 SMD 3240200 -14.2133 -4.9881 -27.0255 0 -0 0.527175 PRESSURE: 3240200 -10814.4 -203.464 164.946 -203.464 -12080.1 58.7818 156.26 74.4421 -13717.1 GPRESSURE: 3240200 1028.92 -82.5368 198.607 7.82393 543.331 -114.128 289.18 96.2899 -1178.71 PRESSAVG: 3240200 799.117 -74.5142 85.5762 -74.5142 353.953 120.664 76.1206 135.261 -1119.45 GPRESSAVG: 3240200 803.47 -71.5295 93.0377 -70.2117 355.478 109.507 74.2445 134.561 -1118.42 ENERGY: 3240200 6412.7073 12250.7858 4931.8757 253.7478 -113477.6065 1141.2503 1.6883 0.0000 35483.5312 -53002.0201 310.8846 -88485.5513 -52817.3944 310.5125 -12203.8499 131.1804 455164.7299 11.2065 13.5090 SMD 3240300 -13.9615 -4.88047 -26.3827 0 0 -223.13 PRESSURE: 3240300 -11469.1 -442.493 478.016 -442.493 -12600 194.153 469.511 209.235 -13695.8 GPRESSURE: 3240300 533.806 -50.1971 156.277 -127.648 196.992 150.313 175.592 207.466 -1256.4 PRESSAVG: 3240300 913.768 55.701 228.256 55.701 314.559 124.017 221.532 138.248 -1255.82 GPRESSAVG: 3240300 908.646 44.2342 227.215 56.4438 313.783 128.912 212.593 135.562 -1252.96 ENERGY: 3240300 6421.1293 12220.4621 4962.2543 238.4310 -113505.9525 1275.0755 2.4139 0.0000 35447.6900 -52938.4965 310.5706 -88386.1865 -52753.4760 309.8157 -12588.3210 -175.2020 455234.8737 -9.1632 -10.1771 SMD 3240400 -14.0006 -5.35926 -26.5277 0 0 -173.123 PRESSURE: 3240400 -11234.7 -263.357 589.307 -263.357 -11751.2 -57.014 581.696 -40.7569 -12807.7 GPRESSURE: 3240400 897.041 183.551 537.17 5.19376 404.22 -83.3782 427.457 46.6826 -751.552 PRESSAVG: 3240400 732.394 65.7052 268.126 65.7052 359.488 31.0503 257.959 47.939 -1043.71 GPRESSAVG: 3240400 739.573 63.2643 266.853 76.3235 361.315 30.269 264.363 53.3121 -1058.72 ENERGY: 3240400 6422.7000 12296.3832 4972.8502 259.5677 -113342.9233 1170.3193 1.8982 0.0000 35315.7772 -52903.4276 309.4149 -88219.2049 -52718.1596 310.1753 -11931.1889 183.2363 455443.0739 16.0587 14.0567 SMD 3240500 -14.17 -5.07214 -26.6641 0 0 -126.055 PRESSURE: 3240500 -10933.5 -236.231 508.72 -236.231 -12045.3 135.377 503.448 138.397 -13038 GPRESSURE: 3240500 1005.06 107.611 167.459 -105.091 177.679 22.7085 89.2785 112.575 -1062.05 PRESSAVG: 3240500 753.236 77.9589 198.351 77.9589 360.247 50.8421 194.002 59.1454 -1096.03 GPRESSAVG: 3240500 753.62 85.0435 199.832 53.6557 361.658 54.0757 200.061 44.7611 -1094.8 ENERGY: 3240500 6460.9587 12240.7627 4936.2955 255.6429 -113119.6006 1127.7018 1.4155 0.0000 35145.4171 -52951.4064 307.9223 -88096.8235 -52771.5416 310.1229 -12005.5989 40.2289 455762.7472 5.8164 6.8263 SMD 3240600 -14.1932 -4.78374 -26.686 0 0 -118.803 PRESSURE: 3240600 -11241.5 -169.648 456.574 -169.648 -11885.7 -54.6694 452.899 -60.2529 -13051.4 GPRESSURE: 3240600 896.792 -217.626 137.919 -76.8243 317.268 -170.687 32.6736 -85.7733 -1092.27 PRESSAVG: 3240600 785.424 27.8086 146.648 27.8086 300.609 9.87872 142.976 8.74421 -1127.32 GPRESSAVG: 3240600 783.635 28.651 153.356 29.3821 298.779 7.74263 130.929 16.5948 -1122.21 ENERGY: 3240600 6356.6031 12282.8132 4998.2995 244.6123 -113289.8397 1186.9078 1.3003 0.0000 35204.2159 -53015.0875 308.4374 -88219.3034 -52825.1969 309.0977 -12059.5429 40.5971 456536.9661 -13.7611 -13.2643 SMD 3240700 -14.3031 -5.16643 -26.6118 0 0 -144.947 PRESSURE: 3240700 -11127.7 281.274 490.167 281.274 -12034.5 -43.5854 488.36 -38.4665 -12837.3 GPRESSURE: 3240700 1149.52 15.253 206.85 181.068 529.604 21.8946 250.85 30.346 -710.992 PRESSAVG: 3240700 719.982 -17.4837 54.4248 -17.4837 321.798 -84.1819 54.326 -84.8411 -1090.36 GPRESSAVG: 3240700 720.064 -22.9214 51.6477 -13.1413 323.728 -86.2848 61.397 -77.006 -1089.2 ENERGY: 3240700 6315.0816 12309.3465 4981.0333 234.3511 -113527.9698 1359.8763 1.8358 0.0000 35381.1539 -52945.2914 309.9877 -88326.4453 -52755.2101 309.7967 -11999.8176 322.7111 455639.2826 -16.1939 -15.1347 SMD 3240800 -14.4399 -5.47088 -26.4132 0 0 -214.277 PRESSURE: 3240800 -11495.5 321.438 504.831 321.438 -12197.1 224.329 509.395 236.748 -13410.1 GPRESSURE: 3240800 582.553 113.366 334.848 224.266 288.569 222.298 319.077 72.9327 -1186.26 PRESSAVG: 3240800 819.682 -0.656212 101.724 -0.656212 217.462 95.8299 103.292 105.08 -995.468 GPRESSAVG: 3240800 819.055 -12.4407 98.8469 4.57115 218.719 93.8254 108.792 103.795 -992.988 ENERGY: 3240800 6446.3538 12368.7139 4962.9302 245.0599 -113172.8874 1031.0714 1.1444 0.0000 35197.8641 -52919.7496 308.3818 -88117.6138 -52746.0185 310.0639 -12367.5917 -105.0446 455593.2121 13.8916 14.9286 SMD 3240900 -14.5625 -5.65784 -26.1535 0 0 -304.825 PRESSURE: 3240900 -11273.6 -57.0979 135.969 -57.0979 -12548.8 71.6169 137.358 74.5912 -13786.5 GPRESSURE: 3240900 931.997 -94.4298 281.603 -170.328 -43.6474 2.91228 206.628 -47.9624 -1505.41 PRESSAVG: 3240900 824.433 -64.8941 107.557 -64.8941 288.963 60.8271 107.928 67.7695 -1069.02 GPRESSAVG: 3240900 822.522 -58.6293 102.622 -73.8865 290.235 62.3463 106.401 63.53 -1066.78 ENERGY: 3240900 6448.8205 12329.0671 4977.9804 242.4763 -113135.3905 929.4057 0.6392 0.0000 35294.3311 -52912.6701 309.2270 -88207.0012 -52724.2898 310.4915 -12536.2867 -205.6879 455547.3356 14.7908 15.3275 SMD 3241000 -15.0391 -5.77301 -26.3492 0 0 -237.191 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3241000 -11159.6 -87.5831 377.576 -87.5831 -11990.6 -29.262 374.713 -21.4455 -13320.2 GPRESSURE: 3241000 1044.54 -96.1537 317.143 -55.6047 376.51 35.798 227.303 100.563 -864.047 PRESSAVG: 3241000 742.521 -46.6468 109.677 -46.6468 364.403 84.0641 110.434 89.8341 -1073.34 GPRESSAVG: 3241000 750.103 -49.4618 106.367 -33.1126 356.299 88.4625 116.5 87.6783 -1074.73 TIMING: 3241000 CPU: 45473, 0.0229307/step Wall: 45473, 0.0229307/step, 25.5932 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3241000 6374.8578 12339.8297 4934.3233 250.5777 -113548.7271 1179.7509 1.5869 0.0000 35480.5012 -52987.2996 310.8581 -88467.8007 -52802.6038 310.5727 -12156.8120 185.6676 454525.5943 11.1939 10.5572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3241000 WRITING COORDINATES TO DCD FILE AT STEP 3241000 WRITING COORDINATES TO RESTART FILE AT STEP 3241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3241000 FINISHED WRITING RESTART VELOCITIES SMD 3241100 -15.7046 -5.72944 -26.5698 0 0 -160.909 PRESSURE: 3241100 -11591.2 164.12 265.972 164.12 -12048.2 -21.389 270.304 -12.6345 -13160.9 GPRESSURE: 3241100 552.566 56.9346 159.051 155.809 223.22 -20.755 164.041 13.2179 -1113.24 PRESSAVG: 3241100 624.825 -2.92271 71.8591 -2.92271 300.624 45.606 72.8401 54.055 -983.372 GPRESSAVG: 3241100 622.988 -2.11273 72.7319 -4.41727 304.991 45.0936 67.8598 58.337 -986.119 ENERGY: 3241100 6345.8653 12244.5717 4980.7842 246.8590 -113047.0794 930.0217 0.9490 0.0000 35294.4052 -53003.6233 309.2276 -88298.0285 -52817.0253 309.7989 -12266.7816 -112.4856 455685.8975 -19.3075 -19.3799 SMD 3241200 -15.4927 -5.53589 -26.4711 0 0 -195.532 PRESSURE: 3241200 -11902.2 33.5519 -69.7545 33.5519 -12330 251.505 -67.4639 266.64 -13111.1 GPRESSURE: 3241200 287.9 137.646 -30.4523 105.171 40.4937 341 31.9928 138.507 -935.469 PRESSAVG: 3241200 752.421 -57.047 106.245 -57.047 419.719 98.4631 107.729 107.967 -1127.36 GPRESSAVG: 3241200 746.557 -47.9303 105.372 -57.9987 414.503 90.8883 107.521 102.428 -1130.86 ENERGY: 3241200 6364.2905 12213.6564 4913.6503 233.5179 -113308.6517 1092.4685 2.4577 0.0000 35450.6226 -53037.9877 310.5963 -88488.6103 -52847.7809 309.8589 -12447.7766 -202.3583 454965.6941 14.9252 10.0679 SMD 3241300 -15.2714 -5.90179 -26.6382 0 0 -137.863 PRESSURE: 3241300 -11787.9 -670.802 141.683 -670.802 -12249.6 79.0972 143.489 91.373 -13620.7 GPRESSURE: 3241300 588.567 -368.498 21.3076 -434.306 60.3491 12.5028 123.711 -98.0555 -1279.43 PRESSAVG: 3241300 653.184 -142.415 213.624 -142.415 509.528 43.9158 216.777 59.0118 -1021.02 GPRESSAVG: 3241300 652.256 -131.125 223.865 -139.35 502.882 51.7113 204.744 57.6657 -1014.28 ENERGY: 3241300 6405.1207 12288.8374 5044.3263 238.3980 -113122.5592 971.5311 2.3038 0.0000 35061.5913 -53110.4507 307.1879 -88172.0420 -52924.5715 309.5427 -12552.7533 -210.1699 453882.0734 47.2322 46.9526 SMD 3241400 -15.2044 -5.61747 -26.6398 0 0 -137.624 PRESSURE: 3241400 -11395 -397.123 765.894 -397.123 -11509 154.812 767.834 142.454 -13038.4 GPRESSURE: 3241400 781.167 -180.409 241.847 -354.904 432.857 92.4764 364.135 -66.7017 -842.026 PRESSAVG: 3241400 745.576 -119.778 135.844 -119.778 312.149 22.9061 137.779 24.4039 -1096.03 GPRESSAVG: 3241400 746.399 -129.164 123.31 -113.968 324.387 23.6868 146.73 30.3238 -1099.09 ENERGY: 3241400 6355.8082 12263.3987 4976.1635 234.0831 -113302.5722 1174.8270 1.2835 0.0000 35190.5792 -53106.4289 308.3180 -88297.0081 -52919.9353 308.9512 -11980.7984 123.9993 453886.1177 -12.7694 -9.4360 SMD 3241500 -15.3476 -5.85781 -27.0114 0 0 -8.88359 PRESSURE: 3241500 -11748.8 -99.4295 337.855 -99.4295 -11805.7 299.313 338.645 300.243 -12797.4 GPRESSURE: 3241500 722.612 157.641 114.481 167.221 524.309 159.415 207.202 201.059 -747.216 PRESSAVG: 3241500 687.953 -83.4142 148.191 -83.4142 366.483 6.89261 150.966 0.549503 -1070.92 GPRESSAVG: 3241500 689.976 -93.5801 158.351 -98.7623 369.304 4.70047 143.808 9.52568 -1070.3 ENERGY: 3241500 6396.3289 12189.3052 5021.9682 244.7862 -113247.5772 1092.7937 0.7791 0.0000 35269.1293 -53032.4865 309.0062 -88301.6159 -52843.1796 308.8449 -12117.3010 166.5683 454957.1391 -5.4954 -3.6732 SMD 3241600 -15.0861 -5.67073 -26.2039 0 0 -289.749 PRESSURE: 3241600 -11347.1 11.7425 219.699 11.7425 -12011.7 120.105 226.02 133.061 -13347 GPRESSURE: 3241600 921.938 60.8656 166.392 47.2531 477.442 126.833 156.296 153.974 -1238.29 PRESSAVG: 3241600 750.438 -71.1023 153.185 -71.1023 419.855 77.4718 155.579 87.1584 -1199.75 GPRESSAVG: 3241600 750.797 -69.8729 152.631 -63.4282 417.388 70.6014 162.705 84.6414 -1195.92 ENERGY: 3241600 6392.3641 12272.0877 4979.6645 240.1416 -113332.2010 1294.1209 1.2937 0.0000 35122.0474 -53030.4811 307.7175 -88152.5285 -52849.4024 309.5318 -12235.2739 53.6971 454628.7562 -9.8187 -9.2461 SMD 3241700 -14.6858 -5.48698 -26.3776 0 0 -229.753 PRESSURE: 3241700 -11233.4 148.63 177.044 148.63 -11957.9 387.943 170.842 398.609 -12723.6 GPRESSURE: 3241700 1214.82 3.3296 321.626 6.31125 365.524 395.517 88.8989 507.354 -886.427 PRESSAVG: 3241700 865.957 -43.0914 106.93 -43.0914 323.586 59.6146 106.984 75.9623 -1114.46 GPRESSAVG: 3241700 863.35 -32.3688 117.232 -51.0606 321.974 69.6153 120.744 67.9995 -1109.73 ENERGY: 3241700 6367.2830 12263.1736 4953.8758 236.3385 -113464.6455 1154.0277 0.8401 0.0000 35233.8566 -53255.2502 308.6971 -88489.1068 -53073.8352 309.7309 -11971.6147 231.3068 454637.4357 25.0266 25.1980 SMD 3241800 -14.7234 -5.59022 -26.335 0 0 -244.919 PRESSURE: 3241800 -11233.4 26.0726 170.78 26.0726 -12109.3 259.442 162.914 264.551 -13034.8 GPRESSURE: 3241800 955.704 -145.728 1.94729 -74.5664 385.042 209.934 116.226 249.888 -1108.65 PRESSAVG: 3241800 821.316 83.83 117.951 83.83 192.828 125.901 112.484 136.066 -960.004 GPRESSAVG: 3241800 819.137 85.0642 112.91 87.5658 186.762 120.088 96.0872 149.537 -964.214 ENERGY: 3241800 6439.5657 12252.1203 5012.3531 247.4119 -113348.4958 1107.0177 0.8637 0.0000 35090.1908 -53198.9727 307.4384 -88289.1635 -53015.4980 309.8432 -12125.8605 77.3657 455593.6092 18.0467 13.8952 SMD 3241900 -15.0322 -5.52491 -26.4054 0 0 -220.802 PRESSURE: 3241900 -11118.9 -55.07 -158.939 -55.07 -11194.6 396.793 -169.334 392.655 -11979.3 GPRESSURE: 3241900 1020.82 -22.7966 -157.218 -201.383 1030.24 405.235 -105.188 255.442 -3.76292 PRESSAVG: 3241900 653.281 26.5975 35.0903 26.5975 305.313 120.829 27.5416 119.064 -1011.6 GPRESSAVG: 3241900 656.302 26.5245 26.4279 19.4619 300.806 126.392 27.1032 106.794 -1013.63 ENERGY: 3241900 6331.5910 12261.4699 5011.3907 242.8240 -113655.7006 1380.4940 1.6363 0.0000 35142.5785 -53283.7162 307.8974 -88426.2947 -53099.5776 308.7823 -11430.9130 682.4323 454186.9528 -17.6671 -18.8416 SMD 3242000 -15.3785 -5.52038 -26.2127 0 0 -288.078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3242000 -11537.6 18.6418 -181.602 18.6418 -11949.2 60.7039 -188.076 58.7234 -13503.2 GPRESSURE: 3242000 302.32 28.8486 -120.852 62.115 -257.335 34.621 -195.616 -41.4793 -1537.42 PRESSAVG: 3242000 842.528 29.398 52.425 29.398 328.513 146.142 41.9758 145.461 -1140.84 GPRESSAVG: 3242000 842.108 22.7452 54.1745 33.9964 332.314 135.807 48.2987 142.677 -1147.09 TIMING: 3242000 CPU: 45496, 0.023001/step Wall: 45496, 0.023001/step, 25.6653 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3242000 6357.8862 12215.5921 5004.5808 245.3109 -113012.6077 752.1938 1.4643 0.0000 35051.4928 -53384.0868 307.0994 -88435.5795 -53201.5180 308.9331 -12330.0190 -497.4768 455933.1595 10.0679 9.1100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3242000 WRITING COORDINATES TO DCD FILE AT STEP 3242000 WRITING COORDINATES TO RESTART FILE AT STEP 3242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3242000 FINISHED WRITING RESTART VELOCITIES SMD 3242100 -15.3632 -5.29554 -26.364 0 0 -235.891 PRESSURE: 3242100 -10760.7 -133.921 58.9633 -133.921 -11758.3 -252.11 44.1499 -248.703 -12978.1 GPRESSURE: 3242100 994.859 -59.191 240.882 -86.5342 426.265 -145.075 99.9488 -96.1559 -791.692 PRESSAVG: 3242100 718.111 19.9735 24.2886 19.9735 314.595 -19.8132 14.1745 -18.9803 -1007.67 GPRESSAVG: 3242100 721.36 23.6394 29.8205 16.7436 323.544 -9.23658 14.8374 -13.7856 -1000.93 ENERGY: 3242100 6413.6424 12237.1601 4967.5864 268.0184 -113695.9845 1260.1543 2.6399 0.0000 35153.0056 -53393.7775 307.9888 -88546.7831 -53209.2742 308.1659 -11832.3472 209.8106 454341.0940 8.3452 14.6577 SMD 3242200 -15.7038 -5.12551 -26.0294 0 0 -352.456 PRESSURE: 3242200 -10802.1 75.3215 -339.363 75.3215 -11415.3 75.5406 -343.211 70.2023 -13026.8 GPRESSURE: 3242200 1237.83 166.015 -347.564 88.0771 555.935 200.887 -49.3993 38.8034 -985.451 PRESSAVG: 3242200 762.46 -57.7336 47.001 -57.7336 311.569 -3.89274 37.8481 -3.93521 -1027.23 GPRESSAVG: 3242200 772.646 -59.1538 39.6656 -41.5912 312.379 -9.28495 45.7458 -8.00849 -1029.06 ENERGY: 3242200 6327.6898 12171.2057 4976.0878 232.4222 -113224.3783 983.2285 2.4735 0.0000 35181.7771 -53349.4937 308.2409 -88531.2708 -53160.7851 308.0957 -11748.0577 269.4383 455846.9709 15.5983 18.6547 SMD 3242300 -15.6268 -4.91766 -26.5765 0 0 -162.766 PRESSURE: 3242300 -11890.1 -127.473 -228.654 -127.473 -12180.8 14.2247 -233.943 8.00991 -13138.4 GPRESSURE: 3242300 453.103 -77.8002 -197.206 -15.9119 -140.191 60.1988 -142.119 83.5616 -1157.29 PRESSAVG: 3242300 616.1 83.3425 129.465 83.3425 272.728 29.4459 126.91 23.4444 -872.732 GPRESSAVG: 3242300 615.118 86.7267 134.807 70.3696 272.245 39.7352 126.632 15.726 -868.036 ENERGY: 3242300 6429.4868 12128.8367 4972.5130 238.0382 -113354.8690 1195.1871 3.1521 0.0000 34988.4502 -53399.2050 306.5470 -88387.6551 -53217.2522 307.6977 -12403.1245 -281.4600 456170.3786 5.3653 6.4426 SMD 3242400 -15.4338 -5.24112 -26.36 0 0 -238.308 PRESSURE: 3242400 -11683.7 1.26823 760.583 1.26823 -11986.1 169.429 763.139 172.511 -12972.9 GPRESSURE: 3242400 870.967 53.2172 636.896 17.1175 506.035 139.487 486.439 20.715 -894.822 PRESSAVG: 3242400 656.583 54.3917 165.354 54.3917 418.594 -32.9362 164.185 -33.727 -1028.81 GPRESSAVG: 3242400 652.618 56.4496 159.245 52.8437 413.324 -42.9428 142.883 -28.4963 -1025.43 ENERGY: 3242400 6407.6318 12260.2108 4904.5660 224.0475 -113392.4613 1105.8532 3.4083 0.0000 35024.1238 -53462.6199 306.8596 -88486.7437 -53276.1979 308.1064 -12214.2278 160.7263 455777.1276 15.4550 13.5044 SMD 3242500 -14.8656 -5.417 -26.0143 0 0 -358.768 PRESSURE: 3242500 -12012.7 -89.4288 498.483 -89.4288 -12537.9 245.63 498.151 245.215 -13391.2 GPRESSURE: 3242500 613.822 105.83 409.597 60.8904 353.228 129.468 365.126 190.606 -1252.93 PRESSAVG: 3242500 669.527 59.133 139.973 59.133 358.561 73.358 142.961 72.0498 -1038.7 GPRESSAVG: 3242500 668.857 51.2706 142.664 56.1765 363.539 75.5557 155.855 75.1078 -1050.76 ENERGY: 3242500 6431.9099 12265.3659 4981.7330 227.4194 -113665.3054 1272.3709 4.2485 0.0000 35082.5417 -53399.7159 307.3714 -88482.2577 -53214.9651 307.7423 -12647.2404 -95.2940 455274.1628 -3.5378 -6.1203 SMD 3242600 -14.9514 -5.42894 -26.4893 0 0 -194.085 PRESSURE: 3242600 -11677.6 36.7983 251.217 36.7983 -12086.6 -164.323 260.252 -161.823 -13766.2 GPRESSURE: 3242600 773.623 -97.4472 263.231 -30.8679 268.871 -115.6 175.646 34.028 -1427.54 PRESSAVG: 3242600 801.571 48.2971 70.5473 48.2971 485.046 47.5593 73.6199 45.7243 -1228.17 GPRESSAVG: 3242600 791.016 47.3477 75.1259 51.3261 482.147 58.7668 71.3139 49.3116 -1226.83 ENERGY: 3242600 6424.2471 12261.6404 4944.1938 237.2137 -113213.0926 891.2438 2.7536 0.0000 35076.0978 -53375.7025 307.3150 -88451.8003 -53186.6652 308.4075 -12510.1602 -128.3473 455700.3523 19.4831 15.4459 SMD 3242700 -14.985 -5.65063 -26.1388 0 0 -316.207 PRESSURE: 3242700 -11441.6 224.574 466.599 224.574 -11453.4 -188.893 476.35 -182.301 -13153.2 GPRESSURE: 3242700 1041.15 93.8672 139.796 129.998 680.967 -197.093 54.1174 161.985 -1062.6 PRESSAVG: 3242700 743.794 43.1754 97.5139 43.1754 508.036 -41.4484 107.056 -37.6783 -1157.7 GPRESSAVG: 3242700 747.623 45.3491 93.6275 35.6926 497.726 -58.7368 98.2314 -24.351 -1153.74 ENERGY: 3242700 6432.9788 12220.1215 5007.3789 243.9715 -113585.7662 1155.2867 2.2352 0.0000 35056.2294 -53467.5641 307.1409 -88523.7935 -53285.1437 307.8162 -12016.0692 219.8385 454876.4007 31.3783 30.5380 SMD 3242800 -14.887 -6.0237 -25.9034 0 0 -398.32 PRESSURE: 3242800 -11361 174.553 294.064 174.553 -12024.8 68.4354 304.754 63.0385 -13006 GPRESSURE: 3242800 845.646 362.926 107.526 350.425 386.641 249.728 83.4568 208.938 -905.997 PRESSAVG: 3242800 685.987 76.89 -19.5303 76.89 337.669 -6.91174 -6.34471 -6.62076 -1030.93 GPRESSAVG: 3242800 698.299 81.4074 -21.6382 85.651 347.057 -2.14357 0.688065 -15.7611 -1033.81 ENERGY: 3242800 6495.4338 12193.3751 4961.5564 236.1340 -113540.0042 1197.1483 1.2047 0.0000 34900.5766 -53554.5751 305.7771 -88455.1517 -53375.7465 307.8294 -12130.5607 108.7634 454044.8707 -2.4243 3.8476 SMD 3242900 -14.7003 -5.63845 -26.1746 0 0 -304.467 PRESSURE: 3242900 -11378.1 23.8421 -86.7992 23.8421 -12064.9 -150.795 -84.7085 -154.354 -13078.4 GPRESSURE: 3242900 698.611 195.373 -110.353 176.727 340.024 9.96989 -103.663 -193.999 -931.014 PRESSAVG: 3242900 734.6 110.15 48.4444 110.15 328.591 58.1124 53.8227 55.8252 -1010.32 GPRESSAVG: 3242900 727.636 109.191 50.3956 106.535 330.244 55.9233 53.65 58.3491 -1005.62 ENERGY: 3242900 6300.0337 12367.7292 4955.5361 253.4648 -113676.3771 1039.1877 1.6713 0.0000 35172.9277 -53585.8268 308.1633 -88758.7544 -53405.7465 308.0139 -12173.7871 35.8739 454267.2836 17.6222 17.4212 SMD 3243000 -14.9989 -5.35563 -26.4516 0 0 -208.573 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3243000 -11617.5 35.6363 -253.068 35.6363 -12476.9 315.813 -254.646 312.728 -13668.1 GPRESSURE: 3243000 589.785 -83.1087 -96.909 -87.4261 199.284 322.216 -166.007 305.081 -1381.93 PRESSAVG: 3243000 777.157 103.429 53.3196 103.429 302.071 159.391 55.3106 158.46 -1036.16 GPRESSAVG: 3243000 768.338 98.7104 59.5806 99.2731 295.256 163.851 64.4536 148.724 -1040.75 TIMING: 3243000 CPU: 45519.1, 0.0231454/step Wall: 45519.1, 0.0231454/step, 25.8199 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3243000 6444.3858 12104.1495 4985.7952 270.1262 -113082.2090 796.3436 0.9810 0.0000 34921.5653 -53558.8624 305.9610 -88480.4277 -53372.9078 307.4036 -12587.4980 -197.6188 454300.0170 14.3573 7.6143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3243000 WRITING COORDINATES TO DCD FILE AT STEP 3243000 WRITING COORDINATES TO RESTART FILE AT STEP 3243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3243000 FINISHED WRITING RESTART VELOCITIES SMD 3243100 -14.9402 -5.45647 -26.4618 0 0 -205.371 PRESSURE: 3243100 -11190.8 205.744 164.445 205.744 -11593.2 143.39 163.147 143.927 -12912.4 GPRESSURE: 3243100 979.915 -40.0265 57.1466 77.3927 643.029 139.819 86.4308 105.43 -836.483 PRESSAVG: 3243100 677.849 97.8907 -48.1386 97.8907 297.078 59.8759 -50.8076 56.6723 -1086.13 GPRESSAVG: 3243100 682.929 84.1535 -54.0496 106.23 292.94 53.355 -66.0175 51.6406 -1087.4 ENERGY: 3243100 6428.3238 12258.7319 4967.5640 245.8725 -113650.0187 1186.1866 2.1871 0.0000 34973.8741 -53587.2787 306.4193 -88561.1527 -53401.2683 306.6556 -11898.8129 262.1536 454184.5090 -37.0686 -37.1770 SMD 3243200 -14.7707 -5.49865 -26.3851 0 0 -232.373 PRESSURE: 3243200 -11430.4 62.9365 -196.669 62.9365 -12824.7 321.551 -202.831 322.331 -12667.2 GPRESSURE: 3243200 679.654 77.5963 -302.1 -25.5534 -356.679 333.687 -66.5083 170.211 -873.811 PRESSAVG: 3243200 930.945 78.3424 -68.9308 78.3424 152.129 27.9112 -76.2754 27.4522 -1040.74 GPRESSAVG: 3243200 931.554 89.3555 -58.9976 72.9674 157.102 35.2876 -71.4295 30.1258 -1040.24 ENERGY: 3243200 6363.2102 12238.0220 4958.5562 240.6700 -113186.6686 773.0656 2.8496 0.0000 35070.6986 -53539.5963 307.2676 -88610.2949 -53354.5458 307.8375 -12307.3996 -183.6121 454680.1702 14.1107 16.1387 LDB: ============= START OF LOAD BALANCING ============== 45531.4 LDB: ============== END OF LOAD BALANCING =============== 45531.4 SMD 3243300 -15.0629 -5.43592 -26.4154 0 0 -222.21 PRESSURE: 3243300 -10559.8 192.942 107.206 192.942 -12241.8 367.225 94.473 359.997 -13081.9 GPRESSURE: 3243300 1458.92 112.726 71.5745 144.842 212.142 166.027 71.6116 179.707 -773.107 PRESSAVG: 3243300 945.871 136.315 -45.7794 136.315 65.1922 215.778 -52.6578 211.247 -951.717 GPRESSAVG: 3243300 944.144 135.497 -53.8168 143.988 69.8524 219.312 -41.4856 214.017 -949.05 ENERGY: 3243300 6350.2346 12323.1895 4992.7780 246.5485 -113741.0173 1262.2904 2.2685 0.0000 35013.8420 -53549.8657 306.7695 -88563.7076 -53369.5429 307.3853 -11961.1693 299.3177 453197.6697 19.7821 21.6490 LDB: ============= START OF LOAD BALANCING ============== 45533.7 LDB: TIME 45533.7 LOAD: AVG 1.5046 MAX 1.55939 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22408 LDB: TIME 45533.7 LOAD: AVG 1.5046 MAX 1.55939 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22408 LDB: ============== END OF LOAD BALANCING =============== 45533.7 SMD 3243400 -15.0601 -5.39102 -26.6907 0 0 -126.887 PRESSURE: 3243400 -11088.6 171.601 -38.5246 171.601 -12824.6 356.198 -44.2239 356.517 -13829.5 GPRESSURE: 3243400 856.84 178.54 -46.7691 233.083 21.0916 394.245 -126.51 244.893 -1452.41 PRESSAVG: 3243400 993.054 151.236 -38.1455 151.236 164.996 162.391 -47.293 163.293 -1124.18 GPRESSAVG: 3243400 988.364 152.17 -36.7031 150.311 169.723 158.894 -59.2159 163.308 -1110.66 ENERGY: 3243400 6435.7826 12150.3031 4949.4576 230.5723 -113421.9662 925.8239 2.4153 0.0000 35182.2613 -53545.3502 308.2451 -88727.6114 -53351.2789 307.6015 -12580.8789 -191.4914 454751.7893 11.2914 15.8081 SMD 3243500 -15.2268 -5.65515 -26.4971 0 0 -194.509 PRESSURE: 3243500 -10758.5 231.232 136.738 231.232 -11848.3 113.069 130.606 105.083 -12987.6 GPRESSURE: 3243500 1329.33 165.551 114.304 175.001 651.261 40.3451 -14.3784 47.241 -871.852 PRESSAVG: 3243500 988.683 119.395 36.1992 119.395 159.536 208.077 31.1477 203.416 -1091.07 GPRESSAVG: 3243500 989.119 128.166 34.5235 113.651 159.207 205.303 30.2134 203.419 -1105.67 ENERGY: 3243500 6396.7108 12186.8971 4969.3042 248.1869 -113752.5678 1259.9060 1.3514 0.0000 35197.4483 -53492.7632 308.3782 -88690.2114 -53310.7365 307.3566 -11864.7994 369.5799 453947.0676 19.0497 14.2184 SMD 3243600 -15.3949 -5.23461 -26.1286 0 0 -322.876 PRESSURE: 3243600 -10995.5 -130.513 37.2509 -130.513 -12504 88.8276 35.6031 81.2558 -13121.2 GPRESSURE: 3243600 1276.26 112.484 -79.1242 111.743 20.8901 143.728 -152.836 93.7252 -1045.2 PRESSAVG: 3243600 872.776 42.0366 45.2593 42.0366 195.188 26.5925 40.2756 18.9151 -1158.29 GPRESSAVG: 3243600 874.153 41.7934 48.3937 46.2453 188.044 30.2834 42.592 16.2278 -1160.92 ENERGY: 3243600 6462.5551 12216.6369 4965.0396 230.5512 -113668.1880 1256.9874 0.7337 0.0000 35145.1226 -53390.5614 307.9197 -88535.6840 -53211.0642 308.6232 -12206.8847 83.9843 454777.7931 -30.1079 -32.9068 SMD 3243700 -15.5321 -4.75864 -26.6943 0 0 -126.698 PRESSURE: 3243700 -12351.8 117.537 191.885 117.537 -12518.6 -130.982 194.603 -144.086 -13731.4 GPRESSURE: 3243700 102.749 187.228 94.081 28.3258 -366.751 -176.488 207.833 -153.343 -1529.98 PRESSAVG: 3243700 827.051 96.5866 -16.256 96.5866 351.414 44.817 -14.2836 35.878 -1163.24 GPRESSAVG: 3243700 831.774 90.7611 -17.612 94.0305 349.013 46.8324 -3.29717 35.7781 -1161.69 ENERGY: 3243700 6408.6765 12251.7990 4879.1943 256.1288 -113717.6688 1084.7036 1.1109 0.0000 35407.6052 -53428.4505 310.2194 -88836.0557 -53235.0680 308.6626 -12867.2590 -597.9945 455203.5033 5.0738 6.3654 SMD 3243800 -15.8749 -4.2595 -26.9936 0 0 -23.0524 PRESSURE: 3243800 -11350.5 -59.8005 440.341 -59.8005 -11738.9 -100.228 442.401 -117.001 -12985.2 GPRESSURE: 3243800 783.337 -26.3851 290.156 -177.613 270.377 -109.466 230.839 -16.3095 -859.479 PRESSAVG: 3243800 782.487 62.6294 43.1848 62.6294 242.968 59.5011 43.9992 44.9561 -1080.63 GPRESSAVG: 3243800 790.193 59.456 41.6601 64.9256 239.86 64.0704 35.4679 48.054 -1081.85 ENERGY: 3243800 6366.0491 12190.3001 4941.4002 251.5623 -113443.4380 1102.1830 2.4355 0.0000 35167.4745 -53422.0334 308.1155 -88589.5079 -53232.5387 307.9477 -12024.8764 64.7452 455745.6773 -18.3926 -17.2667 SMD 3243900 -15.4711 -4.16611 -27.2065 0 -0 50.5304 PRESSURE: 3243900 -10933 343.713 -41.3046 343.713 -11974.1 96.8709 -36.7916 88.0453 -12794.2 GPRESSURE: 3243900 1145.27 190.116 61.2599 160.764 319.2 9.041 39.2058 153.873 -449.416 PRESSAVG: 3243900 797.219 53.2405 102.193 53.2405 267.921 80.7951 103.302 67.1832 -999.568 GPRESSAVG: 3243900 791.974 59.3213 104.597 51.7925 276.387 80.7878 111.216 67.7563 -994.176 ENERGY: 3243900 6404.8353 12222.5578 4908.9165 252.1017 -113758.8794 1290.4046 2.0881 0.0000 35227.9596 -53450.0159 308.6455 -88677.9754 -53257.1158 308.2863 -11900.4423 338.3513 455745.4282 21.8573 24.7284 SMD 3244000 -15.594 -4.59595 -26.5252 0 0 -186.484 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3244000 -11560.1 595.185 287.182 595.185 -11667.9 -124.984 290.133 -142.199 -13191.3 GPRESSURE: 3244000 828.147 515.089 112.379 297.064 562.654 -57.145 321.37 132.101 -1111.94 PRESSAVG: 3244000 759.013 169.413 44.558 169.413 320.529 82.9962 47.7169 69.8531 -1040.81 GPRESSAVG: 3244000 749.823 170.268 42.9545 170.281 325.557 71.8062 41.5363 69.3466 -1028.22 TIMING: 3244000 CPU: 45542.1, 0.0230209/step Wall: 45542.1, 0.0230209/step, 25.6747 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3244000 6472.2966 12169.2587 4905.4524 237.3970 -113677.9110 1310.2070 3.2421 0.0000 35098.7351 -53481.3220 307.5133 -88580.0571 -53296.8066 308.6500 -12139.7848 92.9543 455871.3814 12.9109 15.7185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3244000 WRITING COORDINATES TO DCD FILE AT STEP 3244000 WRITING COORDINATES TO RESTART FILE AT STEP 3244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3244000 FINISHED WRITING RESTART VELOCITIES SMD 3244100 -15.6935 -5.42026 -26.3689 0 0 -241.137 PRESSURE: 3244100 -11682.5 79.9789 207.511 79.9789 -12237.4 61.9762 212.147 51.2331 -12856.9 GPRESSURE: 3244100 555.891 -68.0681 9.60459 -21.0174 261.011 195.844 -21.3492 107.269 -953.414 PRESSAVG: 3244100 749.578 135.404 171.307 135.404 297.184 149.109 174.246 132.049 -986.771 GPRESSAVG: 3244100 764.063 138.028 166.516 130.241 295.875 150.468 167.717 133.749 -1004.12 ENERGY: 3244100 6417.0651 12243.3423 4918.2372 250.4092 -113595.5608 1320.0506 2.9300 0.0000 35021.6129 -53421.9135 306.8376 -88443.5264 -53238.9508 307.8105 -12258.9339 -45.5039 456718.3571 19.9973 18.6061 SMD 3244200 -15.0019 -5.44236 -26.2933 0 0 -267.722 PRESSURE: 3244200 -11827.9 -154.853 662.81 -154.853 -11949 292.403 662.179 293.239 -12908.1 GPRESSURE: 3244200 885.077 -105.466 430.502 -154.39 596.029 108.408 271.922 147.727 -612.494 PRESSAVG: 3244200 676.783 114.499 91.1387 114.499 330.715 46.1461 96.0865 43.2364 -1041.7 GPRESSAVG: 3244200 670.753 104.866 97.8173 128.218 323.902 53.314 92.6042 26.6872 -1036.17 ENERGY: 3244200 6498.3636 12197.3112 4952.1651 247.3514 -114082.3733 1506.1616 1.6724 0.0000 35237.8356 -53441.5124 308.7320 -88679.3480 -53254.6389 308.6560 -12228.2961 289.5373 455874.2938 -11.4007 -13.8400 SMD 3244300 -14.3094 -4.67604 -25.9295 0 0 -394.477 PRESSURE: 3244300 -11749.3 -310.661 597.425 -310.661 -11459.3 372.94 602.717 365.83 -13324.1 GPRESSURE: 3244300 593.486 -180.613 388.552 -67.832 893.466 42.1641 136.647 83.149 -1176.63 PRESSAVG: 3244300 655.437 98.2963 160.634 98.2963 425.298 -13.9032 163.104 -17.7358 -1062.02 GPRESSAVG: 3244300 657.353 98.4828 154.484 93.2224 423.411 -19.113 182.441 -7.5541 -1065.61 ENERGY: 3244300 6356.6203 12195.4514 4945.7936 263.8054 -113705.3647 1361.8211 1.0539 0.0000 35154.7239 -53426.0952 308.0038 -88580.8190 -53235.2954 308.6454 -12177.5828 103.4421 456067.7125 6.2395 5.0502 SMD 3244400 -14.5138 -4.43783 -26.2282 0 0 -291.033 PRESSURE: 3244400 -11924.7 115.46 533.84 115.46 -11914.8 19.0927 530.629 16.0833 -12976.5 GPRESSURE: 3244400 288.512 183.575 295.129 168.062 148.031 -106.282 87.3275 -61.6579 -893.601 PRESSAVG: 3244400 678.973 -13.3858 108.657 -13.3858 356.71 85.8478 110.186 82.2127 -1011.39 GPRESSAVG: 3244400 669.97 -6.00405 110.706 -18.5291 357.575 90.641 97.6775 80.4742 -1010.54 ENERGY: 3244400 6512.0914 12234.4856 4970.9667 238.8553 -113560.6342 1189.1439 0.9582 0.0000 34975.6540 -53438.4790 306.4349 -88414.1330 -53257.8739 308.7301 -12271.9944 -152.3528 455641.7982 8.0987 5.6696 SMD 3244500 -14.4204 -4.62378 -26.9528 0 0 -39.665 PRESSURE: 3244500 -11297 -12.5136 32.4364 -12.5136 -11301.7 -127.606 29.2273 -122.403 -13011.1 GPRESSURE: 3244500 916.165 -175.821 -154.798 -111.433 667.001 -111.686 -70.3025 -126.009 -879.501 PRESSAVG: 3244500 590.792 -29.9295 178.323 -29.9295 361.399 9.62651 175.193 10.6059 -929.338 GPRESSAVG: 3244500 594.649 -35.2456 179.913 -37.9247 369.894 1.42135 176.072 17.4295 -927.561 ENERGY: 3244500 6369.8077 12193.3804 4981.3763 252.6922 -113706.7488 1326.9776 1.0928 0.0000 35143.5277 -53437.8941 307.9057 -88581.4218 -53244.3853 308.2849 -11869.9266 234.5547 455030.1534 7.6179 12.3274 SMD 3244600 -14.4376 -4.07809 -27.3989 0 -0 114.952 PRESSURE: 3244600 -11548.5 -40.5906 83.3926 -40.5906 -11712.7 3.63151 74.2157 11.1357 -13242.5 GPRESSURE: 3244600 715.235 53.6137 84.4211 -4.24753 525.399 -49.702 125.307 -70.1995 -1123.85 PRESSAVG: 3244600 611.679 -46.3924 73.2378 -46.3924 524.165 99.1967 69.1488 105.451 -1102.49 GPRESSAVG: 3244600 621.204 -39.2974 83.6608 -34.1636 522.393 103.022 75.3906 102.315 -1097.52 ENERGY: 3244600 6403.8908 12282.8083 4980.9640 264.6981 -113512.2701 1166.7113 1.8492 0.0000 35099.5663 -53311.7822 307.5206 -88411.3484 -53123.4795 308.0973 -12167.9385 38.9292 455654.5217 11.1196 15.3573 SMD 3244700 -14.717 -3.97225 -27.3907 0 -0 111.742 PRESSURE: 3244700 -11978.8 -322.357 -311.101 -322.357 -12546 309.905 -316.97 313.385 -13469.8 GPRESSURE: 3244700 433.504 -204.683 -85.133 -134.903 60.2684 120.005 -277.461 316.977 -1392.3 PRESSAVG: 3244700 663.598 -51.6107 59.5063 -51.6107 373.129 32.9666 50.7033 39.166 -1145.58 GPRESSAVG: 3244700 662.268 -47.2861 45.175 -56.9047 368.607 34.3733 56.8697 34.2529 -1141.75 ENERGY: 3244700 6437.6226 12178.0570 4929.1047 242.6093 -113800.2327 1198.1428 1.2837 0.0000 35524.6309 -53288.7818 311.2447 -88813.4127 -53102.3913 309.1236 -12664.8869 -299.5077 456047.9231 -36.2836 -36.9569 SMD 3244800 -15.0201 -4.12302 -26.694 0 0 -130.612 PRESSURE: 3244800 -12129.5 170.656 -186.759 170.656 -11983.6 7.42731 -190.349 11.189 -13287.8 GPRESSURE: 3244800 183.733 272.465 -144.41 154.2 319.153 169.526 -100.849 239.381 -1254.31 PRESSAVG: 3244800 711.317 16.9092 39.5789 16.9092 442.187 86.8308 34.5482 92.8359 -1047.3 GPRESSAVG: 3244800 701.128 10.4138 43.8173 27.1439 450.33 87.6205 26.7362 105.092 -1049.54 ENERGY: 3244800 6438.3311 12096.5406 4997.4287 246.7607 -113491.2991 1224.1221 1.0939 0.0000 35152.5514 -53334.4705 307.9848 -88487.0219 -53149.7331 308.9575 -12466.9760 -250.4741 456012.9641 35.4015 33.9714 SMD 3244900 -14.6456 -4.35937 -27.1196 0 -0 16.8704 PRESSURE: 3244900 -11883.8 150.076 -86.2389 150.076 -11925 -71.9062 -89.6087 -65.4898 -13445 GPRESSURE: 3244900 768.239 106.283 -1.68767 168.088 422.498 58.4972 -116.016 216.853 -1205.96 PRESSAVG: 3244900 805.876 -50.2673 38.1312 -50.2673 368.478 20.4247 34.7682 27.7401 -1154.71 GPRESSAVG: 3244900 811.208 -55.3754 43.061 -58.7355 360.495 22.7716 31.1353 25.2034 -1159.15 ENERGY: 3244900 6463.0040 12200.9788 4953.6471 253.4324 -113592.0678 1227.8138 2.1787 0.0000 35313.5203 -53177.4927 309.3951 -88491.0130 -52998.5922 308.9474 -12417.9470 -5.0728 455538.1264 6.5487 4.1849 SMD 3245000 -14.5961 -4.10649 -27.1772 0 -0 36.5512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3245000 -11406.6 208.466 -70.0832 208.466 -12618.1 -98.5341 -67.3689 -94.6453 -13050.8 GPRESSURE: 3245000 857.532 372.887 61.2157 262.902 -103.342 -88.3178 -107.116 -89.8698 -1136 PRESSAVG: 3245000 757.455 71.3498 35.6853 71.3498 403.426 71.1271 35.4326 80.0216 -1141.67 GPRESSAVG: 3245000 752.722 79.509 24.338 71.2163 406.021 68.996 30.3316 76.6153 -1149.62 TIMING: 3245000 CPU: 45565.2, 0.0230922/step Wall: 45565.2, 0.0230922/step, 25.7478 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3245000 6435.2484 12173.5941 4942.7811 252.2786 -113624.5956 1296.6884 2.5145 0.0000 35384.8051 -53136.6853 310.0197 -88521.4904 -52950.0428 309.4113 -12358.5087 -127.2715 455928.8903 6.4024 3.0411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3245000 WRITING COORDINATES TO DCD FILE AT STEP 3245000 WRITING COORDINATES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART VELOCITIES SMD 3245100 -15.0191 -4.58869 -27.0874 0 -0 5.00088 PRESSURE: 3245100 -11050.9 -224.965 -14.6306 -224.965 -11969.1 149.034 -9.53204 146.134 -13482.8 GPRESSURE: 3245100 683.685 45.7894 303.171 -14.0345 142.353 139.152 311.77 285.856 -1265.31 PRESSAVG: 3245100 745.657 63.0986 -2.08 63.0986 314.279 15.6751 1.59903 15.362 -1079.06 GPRESSAVG: 3245100 743.217 65.1067 8.42932 68.4994 309.402 12.3285 4.08395 6.90651 -1069.78 ENERGY: 3245100 6487.2940 12223.8431 4918.7343 237.9619 -113543.8129 1151.1575 2.1507 0.0000 35407.1986 -53115.4728 310.2159 -88522.6714 -52923.2800 309.7584 -12167.6145 -146.4228 457065.8585 -6.3759 -5.7200 SMD 3245200 -14.6327 -4.94309 -26.9116 0 0 -56.4283 PRESSURE: 3245200 -11164.1 -168.48 130.821 -168.48 -11957.3 -21.9092 139.931 -22.407 -13086.6 GPRESSURE: 3245200 665.708 215.799 18.8453 -26.4687 120.145 107.597 308.137 94.7081 -965.014 PRESSAVG: 3245200 869.483 -26.1062 79.6678 -26.1062 270.62 49.9133 85.3553 47.6719 -1101.13 GPRESSAVG: 3245200 867.623 -34.3908 78.7106 -30.0009 281.033 51.6673 87.2936 46.0129 -1092.87 ENERGY: 3245200 6444.3342 12267.0252 4932.9423 254.3477 -113706.3241 1346.3944 1.1657 0.0000 35253.8909 -53206.2236 308.8727 -88460.1145 -53017.7135 310.1843 -12069.3311 -59.7203 455754.7272 12.9917 18.5964 SMD 3245300 -14.7186 -5.18571 -26.6671 0 0 -141.693 PRESSURE: 3245300 -11665.1 -124.846 603.179 -124.846 -12394 -220.928 610.104 -207.226 -13022.5 GPRESSURE: 3245300 736.088 171.11 151.052 -40.0888 48.3566 -80.6785 259.518 -146.552 -947.28 PRESSAVG: 3245300 863.004 -0.574648 71.4084 -0.574648 185.525 111.047 80.5291 115.152 -1062.93 GPRESSAVG: 3245300 869.299 5.45863 72.1108 -3.08026 180.889 113.443 93.7805 125.56 -1064.03 ENERGY: 3245300 6565.2749 12160.8700 4987.3831 247.6653 -113547.4191 1197.4441 1.4596 0.0000 35185.0545 -53202.2676 308.2696 -88387.3221 -53016.3242 309.7407 -12360.5375 -54.2787 454908.8919 -4.8018 -4.6133 SMD 3245400 -14.9222 -5.18217 -26.6216 0 0 -157.866 PRESSURE: 3245400 -11467.5 98.2293 328.15 98.2293 -12424.4 94.0785 331.016 100.872 -13304.2 GPRESSURE: 3245400 849.331 148.28 199.218 103.463 374.685 81.3964 245.374 4.29644 -1131.12 PRESSAVG: 3245400 858.441 86.0398 112.051 86.0398 234.338 -41.6278 116.684 -34.6251 -988.82 GPRESSAVG: 3245400 856.383 82.9576 109.418 79.8743 229.62 -49.2746 107.764 -30.0221 -995.032 ENERGY: 3245400 6552.0820 12267.3883 4969.2574 247.4869 -113584.7605 1367.6638 0.4516 0.0000 34928.5609 -53251.8696 306.0223 -88180.4306 -53068.7259 308.6892 -12398.6956 30.9659 455155.1121 34.6530 30.3237 SMD 3245500 -14.7766 -5.07542 -26.9257 0 0 -52.5543 PRESSURE: 3245500 -11220.9 141.384 140.208 141.384 -12654.2 -144.491 143.053 -135.552 -13527.7 GPRESSURE: 3245500 745.284 130.257 96.2112 53.5143 109.035 0.0419683 242.01 37.0074 -1321.74 PRESSAVG: 3245500 765.185 0.909748 145.536 0.909748 182.052 74.0803 149.45 83.0936 -1105.96 GPRESSAVG: 3245500 757.471 1.69786 151.244 -0.937068 183.121 64.9145 142.234 75.2792 -1107.62 ENERGY: 3245500 6463.8076 12120.8143 4962.7383 234.8192 -113665.0733 1439.0233 0.6353 0.0000 35195.5055 -53247.7298 308.3611 -88443.2353 -53066.6220 308.8912 -12467.5900 -155.8058 455004.0093 -52.9069 -55.6754 SMD 3245600 -14.518 -4.90476 -26.947 0 0 -45.5161 PRESSURE: 3245600 -10887 249.128 277.491 249.128 -12273.7 -164.955 283.836 -155.198 -12671.9 GPRESSURE: 3245600 926.529 246.171 268.513 303.292 113.283 -49.6061 225.694 -183.936 -524.575 PRESSAVG: 3245600 771.722 28.5327 181.367 28.5327 202.797 105.815 185.969 115.626 -940.863 GPRESSAVG: 3245600 779.211 20.3205 177.249 45.4857 198.158 117.978 198.38 111.644 -940.999 ENERGY: 3245600 6461.9114 12090.1804 4934.6902 232.9657 -113738.2245 1480.0604 1.1262 0.0000 35363.7153 -53173.5750 309.8349 -88537.2903 -52984.0862 309.3041 -11944.1986 171.7455 455101.9818 11.2188 12.1232 SMD 3245700 -14.4974 -4.94638 -27.1003 0 -0 7.39923 PRESSURE: 3245700 -11786.6 621.058 -10.7606 621.058 -12286.9 398.767 -9.89714 405.729 -13059.6 GPRESSURE: 3245700 313.36 201.387 13.1335 247.897 5.73909 278.732 -123.965 124.66 -1197.48 PRESSAVG: 3245700 815 68.8767 24.1019 68.8767 249.954 -47.2069 26.6025 -39.7591 -1026.09 GPRESSAVG: 3245700 819.813 66.7888 23.428 62.365 254.764 -49.4713 19.5485 -40.4758 -1031.05 ENERGY: 3245700 6462.3016 12150.6831 5003.4298 246.0734 -113312.4729 1035.1370 0.8569 0.0000 35344.7925 -53069.1987 309.6691 -88413.9911 -52877.0247 309.5316 -12377.7292 -292.7949 454644.0256 12.9562 14.5100 SMD 3245800 -15.0505 -5.33656 -27.0084 0 0 -24.8573 PRESSURE: 3245800 -10897.3 324.05 -24.2837 324.05 -12144.8 95.2741 -25.7296 99.6258 -12918.2 GPRESSURE: 3245800 989.556 227.985 -162.479 147.587 141.659 104.893 -206.146 126.333 -680.723 PRESSAVG: 3245800 874.261 51.6249 42.5272 51.6249 214.222 46.5828 42.521 51.2614 -1068.98 GPRESSAVG: 3245800 876.971 72.3424 38.341 41.4091 215.703 47.0154 53.5523 55.9706 -1062.18 ENERGY: 3245800 6509.8921 12138.9318 4970.5197 245.9818 -113419.8061 1253.8368 0.3570 0.0000 35289.6766 -53010.6104 309.1862 -88300.2870 -52821.5829 309.3463 -11986.7870 150.1637 454196.9747 6.5008 10.1645 SMD 3245900 -14.6189 -5.25868 -26.626 0 0 -158.055 PRESSURE: 3245900 -11165.8 105.922 260.893 105.922 -12095.5 453.505 264.43 457.139 -12794.6 GPRESSURE: 3245900 1071.23 -136.151 63.8709 172.835 511.487 236.11 -108.773 236.842 -770.737 PRESSAVG: 3245900 722.728 48.9412 -4.26344 48.9412 321.948 28.0833 -1.0128 32.4841 -976.242 GPRESSAVG: 3245900 720.353 37.1912 -4.11315 61.7908 325.699 36.8291 -2.78978 27.8078 -978.895 ENERGY: 3245900 6560.4663 12450.8056 4932.2767 249.5268 -113698.9544 1339.0040 0.5612 0.0000 35173.0487 -52993.2651 308.1644 -88166.3138 -52810.9398 309.8229 -12018.6319 270.6601 454288.4131 22.8112 22.3855 SMD 3246000 -14.6155 -4.85509 -26.2563 0 0 -286.847 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3246000 -11989 -93.718 -135.506 -93.718 -12961.9 565.211 -128.08 565.689 -13310.1 GPRESSURE: 3246000 316.22 -13.5444 -189.806 -21.0392 -283.26 -24.6437 -57.7845 38.2826 -1416.2 PRESSAVG: 3246000 790.29 21.7934 -17.2186 21.7934 212.754 115.26 -12.2409 118.932 -1002.24 GPRESSAVG: 3246000 789.348 17.4383 -7.43881 16.5878 217.026 111.777 -13.8409 110.042 -1003.98 TIMING: 3246000 CPU: 45588.2, 0.023011/step Wall: 45588.2, 0.023011/step, 25.6509 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3246000 6576.8295 12146.9020 4999.2760 228.9646 -113256.0270 970.6705 0.4470 0.0000 35410.3621 -52922.5753 310.2436 -88332.9373 -52737.6540 309.9351 -12753.6374 -461.0809 455311.1576 0.2678 0.7981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3246000 WRITING COORDINATES TO DCD FILE AT STEP 3246000 WRITING COORDINATES TO RESTART FILE AT STEP 3246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3246000 FINISHED WRITING RESTART VELOCITIES SMD 3246100 -15.1521 -4.9665 -26.4677 0 0 -213.747 PRESSURE: 3246100 -11974.1 -88.2366 67.788 -88.2366 -12397.9 224.566 80.3687 220.608 -13192.6 GPRESSURE: 3246100 580.313 -144.115 -51.262 -48.4375 77.2395 88.8804 68.2144 -103.708 -1168.25 PRESSAVG: 3246100 665.766 33.3778 15.6807 33.3778 307.248 69.8948 22.9344 71.0613 -981.191 GPRESSAVG: 3246100 670.748 45.5798 7.40928 33.7206 303.754 66.4417 21.3771 82.463 -980.895 ENERGY: 3246100 6495.3619 12210.4513 4994.1768 254.5865 -113162.7879 1013.1844 1.0172 0.0000 35384.1369 -52809.8729 310.0138 -88194.0099 -52619.0378 309.7789 -12521.5386 -170.2318 455065.9983 -2.7254 -2.1310 SMD 3246200 -15.2709 -5.3625 -26.4449 0 0 -222.005 PRESSURE: 3246200 -11795.5 -120.698 451.267 -120.698 -12327.5 314.713 467.725 308.213 -13408.5 GPRESSURE: 3246200 668.469 -29.1139 283.226 -70.7454 204.419 380.244 398.504 220.679 -1059.08 PRESSAVG: 3246200 742.263 12.207 84.5658 12.207 194.815 89.559 100.066 85.1852 -944.794 GPRESSAVG: 3246200 736.254 9.38694 82.3927 6.85059 189.525 92.7283 93.9854 82.0941 -943.18 ENERGY: 3246200 6460.4735 12195.7643 5005.6789 243.7704 -113201.0841 998.2456 1.5246 0.0000 35395.0468 -52900.5801 310.1094 -88295.6268 -52708.8557 309.9688 -12510.5132 -62.0655 454698.1547 -2.5719 -5.8006 SMD 3246300 -15.5541 -4.84315 -26.3933 0 0 -240.306 PRESSURE: 3246300 -11447.1 -424.398 88.67 -424.398 -12184.6 31.3312 102.418 24.9787 -13253.2 GPRESSURE: 3246300 837.203 -247.804 104.474 -170.048 99.4169 21.6077 228.662 -100.35 -992.987 PRESSAVG: 3246300 774.798 -98.7029 9.90843 -98.7029 291.709 117.916 24.2288 111.894 -1155.44 GPRESSAVG: 3246300 773.245 -97.2006 17.9316 -93.1036 292.842 114.585 31.477 106.792 -1159.06 ENERGY: 3246300 6483.2255 12231.4185 4978.6537 264.7210 -113243.5986 1128.8091 1.1742 0.0000 35340.2567 -52815.3399 309.6293 -88155.5966 -52625.5419 310.1507 -12294.9800 -18.7889 454974.7407 -29.6431 -30.9897 SMD 3246400 -15.1902 -4.30286 -26.2402 0 0 -293.83 PRESSURE: 3246400 -11614.7 -179.528 242.537 -179.528 -12047.4 391.756 249.157 377.711 -12800.3 GPRESSURE: 3246400 752.147 38.1413 170.376 21.5499 412.671 239.009 337.165 139.258 -607.269 PRESSAVG: 3246400 736.825 -76.4947 117.482 -76.4947 279.181 95.2691 127.627 83.4631 -918.638 GPRESSAVG: 3246400 738.03 -71.1314 118.864 -77.0166 272.99 93.1758 128.471 93.6677 -915.447 ENERGY: 3246400 6452.1703 12261.0257 4949.4302 270.1201 -113522.5320 1209.0022 0.9359 0.0000 35395.1586 -52984.6890 310.1104 -88379.8476 -52795.3613 310.4586 -12154.1195 185.8494 454341.4065 32.4561 31.8579 SMD 3246500 -14.5152 -4.54445 -27.0126 0 0 -25.8568 PRESSURE: 3246500 -11222.6 -191.551 446.612 -191.551 -11722.2 319.624 444.568 298.102 -12953.2 GPRESSURE: 3246500 903.957 46.3147 334.658 57.107 692.722 133.18 269.42 -90.2621 -889.654 PRESSAVG: 3246500 734.128 -18.7286 192.863 -18.7286 240.696 148.608 195.527 128.43 -986.784 GPRESSAVG: 3246500 722.329 -21.5442 185.802 -19.0175 241.946 154.441 189.651 129.282 -983.016 ENERGY: 3246500 6353.2661 12331.0613 5004.3444 245.5193 -113500.9636 1297.6819 1.3131 0.0000 35269.1352 -52998.6422 309.0062 -88267.7774 -52806.6711 309.2296 -11966.0093 235.6752 454092.5099 -3.9871 -6.2471 SMD 3246600 -14.2227 -5.10599 -26.8306 0 0 -89.4296 PRESSURE: 3246600 -11410.2 -355.523 439.723 -355.523 -12169.9 305.199 440.126 284.801 -12654.6 GPRESSURE: 3246600 589.238 -388.134 298.632 -131.358 -2.09286 -41.2173 261.965 88.2301 -982.541 PRESSAVG: 3246600 798.729 -94.2023 162.655 -94.2023 241.125 127.46 161.132 106.59 -1066.2 GPRESSAVG: 3246600 805.162 -106.958 162.007 -92.6384 248.571 117.627 165.789 104.052 -1068.28 ENERGY: 3246600 6390.9263 12289.0029 4977.1835 251.1744 -113275.7403 1018.9145 0.9026 0.0000 35353.9041 -52993.7319 309.7489 -88347.6360 -52801.6539 309.7333 -12078.2320 -131.7986 454396.5669 -8.7819 -4.8488 SMD 3246700 -14.7545 -5.28622 -26.1226 0 0 -335.715 PRESSURE: 3246700 -11057.8 -361.954 340.005 -361.954 -11447.2 -34.668 340.339 -55.8632 -12885.8 GPRESSURE: 3246700 846.634 -221.872 373.061 -118.222 765.083 -40.4339 -13.7594 81.1781 -568.912 PRESSAVG: 3246700 705.859 -122.601 184.258 -122.601 325.043 97.1517 183.965 79.8044 -1003.4 GPRESSAVG: 3246700 707.191 -117.717 184.95 -117.978 326.637 104.631 182.207 82.8277 -1003.68 ENERGY: 3246700 6517.0027 12247.3306 4974.2219 252.0842 -113060.3309 1075.3145 0.8477 0.0000 35067.7333 -52925.7960 307.2417 -87993.5293 -52744.1314 309.2608 -11796.9463 347.6018 453871.8145 9.1679 10.0480 SMD 3246800 -15.2221 -5.39956 -26.3816 0 0 -246.097 PRESSURE: 3246800 -10918.6 -381.647 307.957 -381.647 -11730.7 135.189 310.92 120.422 -13614.5 GPRESSURE: 3246800 1177.87 -190.255 35.5441 -304.395 434.358 281.005 -33.8375 125.843 -1315.33 PRESSAVG: 3246800 698.728 -129.955 38.0276 -129.955 327.98 62.1257 40.2645 42.1811 -1133.3 GPRESSAVG: 3246800 708.685 -128.769 43.1649 -132.766 314.003 64.9817 39.2223 41.3845 -1116.57 ENERGY: 3246800 6396.9912 12216.0769 4955.9916 252.0387 -113379.1197 1087.4146 0.8980 0.0000 35490.0457 -52979.6629 310.9417 -88469.7086 -52793.7622 310.0151 -12087.9495 98.9653 452679.1935 -35.5319 -31.2931 SMD 3246900 -14.9198 -5.1144 -26.5766 0 0 -178.71 PRESSURE: 3246900 -11884.1 -506.935 257.099 -506.935 -12295.3 -242.729 261.339 -259.011 -13564.7 GPRESSURE: 3246900 547.269 -185.752 -38.9958 -164.715 -26.8103 40.5341 83.9826 -121.302 -1188.73 PRESSAVG: 3246900 863.367 -169.062 103.835 -169.062 305.37 -89.4965 106.406 -105.135 -1103.16 GPRESSAVG: 3246900 864.931 -173.562 95.0448 -170.585 311.039 -88.9235 108.896 -98.9251 -1116.44 ENERGY: 3246900 6464.2827 12387.4844 4930.3829 228.5766 -113214.1513 911.5383 1.2065 0.0000 35294.6525 -52996.0274 309.2298 -88290.6798 -52816.1575 310.8593 -12581.3580 -222.7569 453115.7678 21.8585 19.8428 SMD 3247000 -14.4054 -4.72384 -26.4376 0 0 -227.349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3247000 -11625.9 -272.983 315.691 -272.983 -12082.1 -273.983 320.841 -294.198 -13400.3 GPRESSURE: 3247000 956.099 -94.4619 106.654 12.1826 405.197 -49.3101 83.1554 -95.5691 -1074.42 PRESSAVG: 3247000 744.219 -159.106 100.408 -159.106 328.935 56.1361 104.765 39.527 -1055.58 GPRESSAVG: 3247000 746.888 -162.434 108.331 -160.266 333.726 57.3326 104.03 34.2541 -1058.76 TIMING: 3247000 CPU: 45611.3, 0.0230106/step Wall: 45611.3, 0.0230106/step, 25.6441 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3247000 6451.3208 12343.5023 4988.7429 251.7506 -113348.9833 1143.1595 1.3963 0.0000 35212.0832 -52957.0277 308.5064 -88169.1109 -52777.6772 310.4579 -12369.4403 95.6266 453360.2090 5.8592 7.2835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3247000 WRITING COORDINATES TO DCD FILE AT STEP 3247000 WRITING COORDINATES TO RESTART FILE AT STEP 3247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3247000 FINISHED WRITING RESTART VELOCITIES SMD 3247100 -13.8661 -4.8527 -26.2564 0 0 -290.646 PRESSURE: 3247100 -11641.5 203.289 286.484 203.289 -12182.2 121.347 298.728 115.939 -12904.5 GPRESSURE: 3247100 1090.72 -65.0409 60.3993 4.47144 230.027 150.201 81.3296 262.376 -773.389 PRESSAVG: 3247100 662.257 -8.80615 130.107 -8.80615 291.8 117.624 137.988 106.943 -1038.35 GPRESSAVG: 3247100 661.894 2.30218 128.026 -6.91144 291.092 111.575 135.151 102.484 -1038.33 ENERGY: 3247100 6414.6237 12275.0801 4943.8653 235.4630 -113421.6499 1181.9792 1.2976 0.0000 35271.5910 -53097.7499 309.0277 -88369.3409 -52915.9321 309.4958 -12242.7350 182.4511 453197.3835 -28.0973 -28.4472 SMD 3247200 -13.8006 -5.00761 -26.3707 0 0 -251.257 PRESSURE: 3247200 -12526.7 158.63 123.854 158.63 -12335.2 -312.697 130.884 -309.413 -13287 GPRESSURE: 3247200 495.238 85.3824 36.4233 -17.1039 -32.7537 -143.606 -199.92 -42.3716 -1320.36 PRESSAVG: 3247200 760.119 8.68802 158.301 8.68802 269.488 -11.4551 170.129 -11.2828 -900.324 GPRESSAVG: 3247200 754.116 9.75615 166.982 7.04616 255.329 -6.14906 163.86 -15.8603 -900.681 ENERGY: 3247200 6459.6290 12271.6668 5005.5063 236.0596 -113288.8752 944.6105 1.5482 0.0000 35241.4813 -53128.3736 308.7639 -88369.8548 -52946.4236 310.1428 -12716.2972 -285.9593 454709.9594 43.0944 36.2547 LDB: ============= START OF LOAD BALANCING ============== 45623.5 LDB: ============== END OF LOAD BALANCING =============== 45623.5 SMD 3247300 -14.6453 -5.40545 -25.9249 0 0 -406.477 PRESSURE: 3247300 -12424.1 285.368 205.785 285.368 -12266.4 -106.037 215.155 -110.03 -13558 GPRESSURE: 3247300 431.452 -24.6128 236.752 34.4819 120.112 208.698 194.639 51.2289 -1507.78 PRESSAVG: 3247300 757.677 32.5835 87.4407 32.5835 257.504 -56.0857 94.5069 -57.3573 -936.355 GPRESSAVG: 3247300 748.862 24.765 75.8204 39.7814 270.861 -57.5474 109.374 -48.2266 -940.162 ENERGY: 3247300 6401.9722 12213.9573 5040.9773 239.3558 -113389.0192 1004.3284 1.1497 0.0000 35333.3431 -53153.9353 309.5688 -88487.2785 -52962.8138 309.6196 -12749.4792 -318.7382 453630.4263 26.2753 26.5203 LDB: ============= START OF LOAD BALANCING ============== 45625.8 LDB: TIME 45625.8 LOAD: AVG 1.51446 MAX 1.55093 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22938 LDB: TIME 45625.8 LOAD: AVG 1.51446 MAX 1.55093 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22938 LDB: ============== END OF LOAD BALANCING =============== 45625.8 SMD 3247400 -14.8983 -5.19995 -26.2716 0 0 -286.389 PRESSURE: 3247400 -11418.9 24.1769 234.12 24.1769 -11388.9 -212.764 239.55 -231.42 -12327.1 GPRESSURE: 3247400 889.052 16.7489 208.391 -3.26029 698.976 -11.5145 50.9513 -95.7056 -405.19 PRESSAVG: 3247400 704.524 96.9608 135.959 96.9608 330.683 17.6171 144.04 5.98623 -1015.06 GPRESSAVG: 3247400 706.332 101.528 132.817 93.7266 328.543 24.3799 135.338 -2.36225 -1017.27 ENERGY: 3247400 6398.9104 12136.9045 5012.9901 235.7903 -113425.3199 1095.0831 1.0575 0.0000 35417.3952 -53127.1887 310.3052 -88544.5838 -52939.4663 309.7707 -11711.6187 394.2792 453739.0828 6.7141 5.8693 SMD 3247500 -14.917 -4.86347 -26.763 0 0 -116.013 PRESSURE: 3247500 -11755.7 43.5311 281.743 43.5311 -12500.1 -78.4272 286.427 -93.297 -12689 GPRESSURE: 3247500 690.307 137.209 249.954 63.7698 -135.95 0.0517428 156.297 -25.4952 -716.667 PRESSAVG: 3247500 742.264 -114.89 45.3056 -114.89 179.718 29.3258 51.0681 14.4241 -922.16 GPRESSAVG: 3247500 743.847 -111.773 53.0516 -120.345 179.528 22.9141 50.4418 19.0378 -926.377 ENERGY: 3247500 6381.2759 12207.1233 4979.0478 257.4907 -113487.1015 1096.0915 1.2341 0.0000 35419.7503 -53145.0880 310.3258 -88564.8383 -52949.8397 309.7047 -12314.9529 -54.1031 454300.7852 -0.0593 -1.0005 SMD 3247600 -14.6279 -4.26414 -26.9907 0 0 -37.2679 PRESSURE: 3247600 -11391.6 -102.293 -23.4411 -102.293 -11747 389.642 -20.3015 372.994 -12767.1 GPRESSURE: 3247600 956.509 -221.933 0.912571 -104.174 506.58 172.648 4.26534 256.541 -442.648 PRESSAVG: 3247600 781.976 -74.9581 -36.8349 -74.9581 334.467 180.044 -33.0839 164.702 -1036.07 GPRESSAVG: 3247600 780.677 -75.7718 -38.4433 -80.1083 337.112 177.236 -29.928 160.432 -1024.19 ENERGY: 3247600 6418.6479 12217.6430 4983.8953 257.6137 -113731.6847 1316.0641 1.6960 0.0000 35353.7762 -53182.3486 309.7478 -88536.1248 -52993.0675 310.4713 -11968.5572 340.1470 453980.1481 26.7901 31.1983 SMD 3247700 -14.6654 -4.29069 -27.4952 0 -0 137.621 PRESSURE: 3247700 -12065.4 -55.0768 397.483 -55.0768 -11708.2 108.061 400.514 99.6796 -13248.5 GPRESSURE: 3247700 500.063 19.0881 256.788 -14.2906 166.949 127.569 253.474 -106.439 -1231.47 PRESSAVG: 3247700 698.026 28.3349 57.2553 28.3349 362.174 185.044 57.5817 169.206 -1005.58 GPRESSAVG: 3247700 716.048 16.6777 62.1774 35.0913 351.378 179.051 61.8073 176.849 -1007.74 ENERGY: 3247700 6503.2772 12233.4436 4993.5612 240.0845 -113532.3070 1247.5413 1.7222 0.0000 35158.3366 -53154.3404 308.0355 -88312.6770 -52971.4734 310.0429 -12340.6905 -188.1531 454838.9144 18.2063 19.8941 SMD 3247800 -13.9339 -4.12941 -27.6769 0 -0 200.401 PRESSURE: 3247800 -12805.4 -78.4133 727.647 -78.4133 -12651 481.304 728.492 470.322 -13830.7 GPRESSURE: 3247800 -291.141 54.8238 560.296 70.7964 -50.878 374.349 549.976 451.195 -1517.16 PRESSAVG: 3247800 671.023 -65.8975 70.8827 -65.8975 299.415 190.052 71.962 179.376 -943.565 GPRESSAVG: 3247800 659.305 -65.2158 60.5094 -64.7242 310.094 196.535 64.4332 177.884 -938.893 ENERGY: 3247800 6492.2805 12297.8269 4984.4494 245.5780 -113497.8963 1122.0631 1.0644 0.0000 35227.2120 -53127.4220 308.6389 -88354.6340 -52942.7206 309.2348 -13095.7156 -619.7274 455698.3489 8.9576 10.1689 SMD 3247900 -14.021 -4.57143 -27.3413 0 -0 83.4857 PRESSURE: 3247900 -11418.8 -28.7102 -4.09374 -28.7102 -11509.1 102.635 1.86189 90.0897 -12736.2 GPRESSURE: 3247900 1188.18 -0.559429 -15.8091 104.086 932.223 117.509 174.648 257.59 -595.379 PRESSAVG: 3247900 679.435 -48.022 48.5284 -48.022 241.305 224.66 54.113 212.851 -932.871 GPRESSAVG: 3247900 670.397 -34.9893 56.5908 -42.7186 244.647 229.489 54.6885 207.233 -943.962 ENERGY: 3247900 6439.1665 12421.4112 5000.2210 239.3713 -113688.0058 1527.1249 0.9127 0.0000 35055.9156 -53003.8828 307.1381 -88059.7984 -52818.5247 309.6614 -11888.0350 508.3420 454161.1746 -4.0436 -9.6389 SMD 3248000 -14.2044 -4.51227 -26.9686 0 0 -46.3353 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3248000 -11272.8 195.191 38.4202 195.191 -11387.1 165.898 48.3159 160.213 -12725.3 GPRESSURE: 3248000 957.183 133.653 -54.9935 81.7733 723.684 155.412 4.91698 161.1 -782.129 PRESSAVG: 3248000 607.639 -12.55 115.934 -12.55 297.3 187.507 123.823 179.565 -959.57 GPRESSAVG: 3248000 607.428 -12.094 116.355 -22.6752 285.19 175.739 122.517 190.161 -951.275 TIMING: 3248000 CPU: 45634.2, 0.0229285/step Wall: 45634.2, 0.0229285/step, 25.5462 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3248000 6467.9223 12204.3380 5023.8258 238.2849 -113536.8690 1350.7043 1.2676 0.0000 35262.8886 -52987.6376 308.9515 -88250.5261 -52800.6441 309.7969 -11795.0702 299.5796 454890.1399 -18.2104 -19.5521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3248000 WRITING COORDINATES TO DCD FILE AT STEP 3248000 WRITING COORDINATES TO RESTART FILE AT STEP 3248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3248000 FINISHED WRITING RESTART VELOCITIES SMD 3248100 -13.9462 -4.353 -27.0019 0 0 -35.1192 PRESSURE: 3248100 -10490.7 212.031 -159.609 212.031 -12230 45.3355 -161.888 31.5748 -12296.8 GPRESSURE: 3248100 1369.95 132.907 -100.229 65.042 398.355 74.7935 -19.6371 106.24 -342.695 PRESSAVG: 3248100 791.658 -29.6216 45.0855 -29.6216 278.883 173.307 48.834 163.29 -961.277 GPRESSAVG: 3248100 791.32 -32.6513 44.8733 -27.5974 283.867 178.359 52.1549 156.165 -964.517 ENERGY: 3248100 6530.9494 12183.2060 4993.2465 259.3991 -113729.4315 1358.6280 2.3093 0.0000 35390.2418 -53011.4515 310.0673 -88401.6933 -52822.2305 310.5315 -11672.4843 475.2020 453853.9014 36.4216 36.8900 SMD 3248200 -14.1372 -4.31497 -27.0602 0 0 -15.2301 PRESSURE: 3248200 -11362.1 -246.077 -159.566 -246.077 -12124.5 276.985 -159.22 261.225 -12849.6 GPRESSURE: 3248200 602.75 -126.829 -136.824 -97.0115 12.2347 -14.2903 -53.6439 231.827 -1006.13 PRESSAVG: 3248200 693.173 56.0036 62.0922 56.0036 175.741 210.084 63.6084 196.55 -878.897 GPRESSAVG: 3248200 698.469 53.3282 48.1879 62.662 182.354 206.96 73.1932 196.53 -885.449 ENERGY: 3248200 6458.3530 12157.4469 4959.6184 269.7717 -113510.9299 1162.8223 2.0040 0.0000 35453.2111 -53047.7026 310.6190 -88500.9137 -52859.1756 309.8661 -12112.0503 -130.3802 454443.7543 -3.3277 -1.5419 SMD 3248300 -13.9033 -4.11562 -27.1693 0 -0 22.3514 PRESSURE: 3248300 -11152.6 -505.17 91.4352 -505.17 -11144 133.863 86.3369 123.393 -13456.4 GPRESSURE: 3248300 767.233 -343.655 -79.5308 -313.484 682.524 3.84331 47.5527 99.2386 -1308.61 PRESSAVG: 3248300 746.11 -84.0599 -64.8799 -84.0599 315.914 20.0591 -65.7321 7.46088 -982.465 GPRESSAVG: 3248300 750.327 -83.6047 -51.4137 -69.7263 310.448 31.6228 -74.7478 6.92139 -973.922 ENERGY: 3248300 6335.7800 12212.5315 4999.0303 266.3369 -113560.4806 1255.2317 2.1200 0.0000 35453.0568 -53036.3935 310.6176 -88489.4503 -52841.4897 309.4545 -11917.6616 47.0478 453956.2286 26.5195 28.9512 SMD 3248400 -13.8666 -4.0234 -27.1242 0 -0 6.32093 PRESSURE: 3248400 -11467 85.2124 51.26 85.2124 -12419.9 315.722 51.4949 311.833 -13485.6 GPRESSURE: 3248400 747.291 69.6461 -134.05 209.035 76.2654 153.5 187.232 262.928 -1352.89 PRESSAVG: 3248400 708.288 -101.704 -41.0595 -101.704 360.847 126.528 -44.5941 121.168 -1123.17 GPRESSAVG: 3248400 712.187 -106.514 -36.9034 -108.21 359.25 126.647 -48.3522 129.644 -1126.53 ENERGY: 3248400 6511.2737 12109.9245 5015.9460 240.9612 -113147.0768 941.9515 1.4393 0.0000 35198.7797 -53126.8009 308.3898 -88325.5806 -52942.7514 309.4439 -12457.5185 -176.4442 454028.8265 -18.0125 -18.3637 SMD 3248500 -13.7626 -4.06656 -26.9522 0 0 -53.7889 PRESSURE: 3248500 -11290.1 -249.845 27.397 -249.845 -11708.7 692.336 29.2155 692.407 -13072.1 GPRESSURE: 3248500 759.289 -119.633 -5.17922 126.707 475.165 610.393 111.89 361.866 -817.15 PRESSAVG: 3248500 716.013 -43.3012 97.0773 -43.3012 330.298 86.6197 97.4474 83.9187 -1087.95 GPRESSAVG: 3248500 704.869 -46.3413 84.2971 -49.7795 336.778 83.9366 101.505 76.9106 -1083.35 ENERGY: 3248500 6498.8778 12146.1122 5055.5866 227.8422 -113410.7586 1241.4983 0.2420 0.0000 35135.8573 -53104.7420 307.8385 -88240.5994 -52921.4667 309.0260 -12023.6122 139.1014 454457.2096 -13.8796 -13.9005 SMD 3248600 -13.2929 -4.1616 -26.9969 0 0 -38.6069 PRESSURE: 3248600 -11064.8 -239.45 -318.165 -239.45 -12316.5 304.728 -322.692 312.894 -13059.4 GPRESSURE: 3248600 898.566 107.551 -172.238 86.6704 -181.996 278.4 -57.9879 -50.1096 -905.473 PRESSAVG: 3248600 783.135 -41.0177 -93.8128 -41.0177 249.49 50.8306 -94.8091 54.0313 -948.13 GPRESSAVG: 3248600 787.7 -38.8946 -79.8819 -35.6827 242.182 42.1717 -101.154 53.8851 -952.401 ENERGY: 3248600 6441.8329 12236.0283 4978.6344 251.0335 -113427.0686 1176.3964 0.9807 0.0000 35126.5053 -53215.6572 307.7566 -88342.1625 -53031.8926 308.8848 -12146.9082 -62.9678 453731.1941 28.1649 25.8271 SMD 3248700 -13.4882 -4.15429 -26.8532 0 0 -88.8532 PRESSURE: 3248700 -11194 400.947 -121.041 400.947 -12236.4 289.407 -125.443 291.139 -13616.2 GPRESSURE: 3248700 1077.11 324.261 -29.5069 175.139 154.213 86.8329 -262.003 196.37 -1327.72 PRESSAVG: 3248700 801.074 38.6382 1.2207 38.6382 302.661 138.384 -3.65752 149.182 -1097.76 GPRESSAVG: 3248700 796.123 43.155 2.19878 42.7262 303.672 152.049 6.21012 155.573 -1086.71 ENERGY: 3248700 6468.1539 12254.6302 5055.9503 246.1264 -113031.4227 798.4503 0.9902 0.0000 34994.7857 -53212.3355 306.6025 -88207.1213 -53033.2437 308.7479 -12348.8500 -32.1330 453769.6262 1.9932 4.3630 SMD 3248800 -13.8107 -4.29308 -26.5457 0 0 -196.02 PRESSURE: 3248800 -11566.7 312.236 -180.324 312.236 -11543.9 -114.151 -179.189 -119.311 -12507.9 GPRESSURE: 3248800 767.122 188.631 -112.569 184.117 807.054 -130.147 -155.11 -167.22 -497.205 PRESSAVG: 3248800 665.29 -6.83815 -47.2867 -6.83815 319.903 79.1502 -50.7949 79.062 -1020.98 GPRESSAVG: 3248800 667.106 -16.926 -57.7552 -20.8293 330.271 77.689 -56.3042 77.1342 -1031.36 ENERGY: 3248800 6436.9458 12249.2801 5033.3769 273.8926 -113385.7378 1126.2606 0.7898 0.0000 35157.6378 -53107.5540 308.0294 -88265.1919 -52928.2934 308.9121 -11872.8343 358.9902 453482.7601 -11.9291 -11.3268 SMD 3248900 -14.0214 -4.6131 -26.4274 0 0 -237.491 PRESSURE: 3248900 -11236.7 64.2232 -115.563 64.2232 -12231.4 213.999 -111.214 212.569 -13602.5 GPRESSURE: 3248900 894.134 53.9188 -14.5506 1.78129 427.245 236.578 -13.3922 110.948 -1008.38 PRESSAVG: 3248900 656.934 25.828 -33.3213 25.828 357.679 93.7767 -29.3476 90.1168 -1002.43 GPRESSAVG: 3248900 651.259 41.1341 -33.1051 36.9683 352.887 77.0824 -35.3142 88.8639 -1003.54 ENERGY: 3248900 6424.5399 12139.6281 4990.5526 248.1920 -113305.0786 936.2117 0.8683 0.0000 35414.7993 -53150.2866 310.2824 -88565.0859 -52960.9225 309.4005 -12356.8699 104.3321 453709.3920 4.0607 0.2018 SMD 3249000 -14.0874 -4.68991 -25.9809 0 0 -392.949 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3249000 -11816.8 136.067 -485.227 136.067 -11917.5 109.304 -477.747 103.515 -13305.9 GPRESSURE: 3249000 422.197 7.24814 -333.142 275.973 279.766 113.686 -412.441 -83.0115 -1262.85 PRESSAVG: 3249000 688.388 113.762 -106.684 113.762 371.927 -6.99345 -102.329 -6.68589 -1053.89 GPRESSAVG: 3249000 692.135 110.111 -107.761 101.522 361.102 11.3049 -93.6865 -13.9809 -1048.96 TIMING: 3249000 CPU: 45657.2, 0.0229619/step Wall: 45657.2, 0.0229619/step, 25.577 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3249000 6402.2022 12210.9704 5009.1526 230.2286 -113200.2441 905.5139 1.4147 0.0000 35265.4591 -53175.3026 308.9740 -88440.7617 -52985.2107 309.6612 -12346.6995 -186.9632 454756.6926 2.1432 1.4245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3249000 WRITING COORDINATES TO DCD FILE AT STEP 3249000 WRITING COORDINATES TO RESTART FILE AT STEP 3249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3249000 FINISHED WRITING RESTART VELOCITIES SMD 3249100 -14.1976 -5.02758 -26.1438 0 0 -336.709 PRESSURE: 3249100 -11317.4 -36.1079 -213.321 -36.1079 -11794.2 154.595 -204.459 151.921 -13335.5 GPRESSURE: 3249100 636.683 125.062 -280.617 -79.5905 306.187 166.869 -169.787 297.87 -1283.64 PRESSAVG: 3249100 735.213 -73.3711 -73.9704 -73.3711 326.365 77.2482 -64.5682 68.8709 -1031.4 GPRESSAVG: 3249100 731.583 -68.0194 -73.8877 -64.8414 324.841 70.1706 -58.9563 71.8075 -1039.93 ENERGY: 3249100 6317.1221 12277.8927 4991.5053 250.6157 -113458.9524 1107.3373 1.2295 0.0000 35405.4833 -53107.7666 310.2008 -88513.2499 -52913.8605 309.6226 -12149.0330 -113.5887 454130.4897 10.0590 5.4970 SMD 3249200 -14.1244 -4.83106 -26.2668 0 0 -294.308 PRESSURE: 3249200 -12003.1 -43.3977 -190.104 -43.3977 -12321.2 53.2068 -180.966 52.6096 -13866.9 GPRESSURE: 3249200 94.5079 -53.8129 -156.782 40.7228 -86.7924 2.03726 130.874 51.8661 -1799.48 PRESSAVG: 3249200 778.516 43.8086 9.01959 43.8086 338.808 -25.1497 20.0843 -27.2725 -1185.33 GPRESSAVG: 3249200 777.912 35.4276 17.4882 44.8431 344.767 -28.5786 4.17277 -15.1014 -1181.23 ENERGY: 3249200 6453.2244 12244.5608 5018.9712 240.9651 -113325.4951 1091.9277 1.2699 0.0000 35181.2152 -53093.3607 308.2359 -88274.5760 -52909.3637 310.3054 -12730.3707 -597.2550 455076.9378 -22.6676 -19.5169 SMD 3249300 -13.7935 -4.92853 -26.1051 0 0 -350.849 PRESSURE: 3249300 -11207.7 140.215 133.167 140.215 -11122.5 -251.377 142.308 -257.796 -12899.7 GPRESSURE: 3249300 910.39 50.4115 192.964 244.903 809.148 -216.397 286.931 -189.026 -432.896 PRESSAVG: 3249300 594.82 112.641 4.11237 112.641 388.581 -26.074 12.9436 -30.0455 -1006.53 GPRESSAVG: 3249300 605.196 110.909 -14.3265 109.231 384.69 -23.6855 24.7266 -38.1774 -1001.96 ENERGY: 3249300 6373.3788 12178.7309 5001.0667 231.7986 -113623.8904 1403.0490 0.3521 0.0000 35382.9785 -53052.5358 310.0037 -88435.5144 -52865.5818 310.1086 -11743.2994 428.8805 454677.9416 -7.7104 -4.0241 SMD 3249400 -13.8766 -5.16271 -26.1319 0 0 -341.865 PRESSURE: 3249400 -11858.6 455.121 -8.74865 455.121 -12295.1 -236.506 4.51325 -252.869 -13384 GPRESSURE: 3249400 364.849 215.519 2.68339 304.909 -288.979 -113.569 240.239 -141.647 -1382.03 PRESSAVG: 3249400 757.42 141.45 61.4792 141.45 394.934 -86.4449 72.3853 -98.6617 -1107.1 GPRESSAVG: 3249400 748.36 148.649 64.276 133.283 394.15 -80.95 75.3602 -100.29 -1106.57 ENERGY: 3249400 6461.0638 12118.7591 4912.4532 230.3480 -113460.5610 1056.5167 0.8853 0.0000 35565.5709 -53114.9639 311.6034 -88680.5349 -52921.4161 309.9255 -12512.5623 -435.3876 455323.0629 15.0861 11.9784 SMD 3249500 -13.6454 -4.63577 -26.0931 0 0 -355.691 PRESSURE: 3249500 -11560.6 184.52 110.875 184.52 -12349.9 -200.439 123.842 -207.341 -13073.8 GPRESSURE: 3249500 624.224 45.8454 105.12 127.403 138.094 -271.053 163.233 26.9208 -1035.63 PRESSAVG: 3249500 724.717 166.486 104.402 166.486 316.129 -1.55563 116.764 -13.4958 -1065.13 GPRESSAVG: 3249500 728.495 159.052 100.777 177.986 324.323 -3.26553 107.493 -18.6227 -1065.09 ENERGY: 3249500 6512.4856 12269.2292 5033.8001 276.1820 -113498.7129 1157.2677 1.3524 0.0000 35010.1528 -53238.2431 306.7372 -88248.3959 -53054.4352 309.1045 -12328.1024 -91.1041 454637.1497 -8.0934 -4.0919 SMD 3249600 -13.5017 -4.54776 -26.4246 0 0 -240.873 PRESSURE: 3249600 -10999 165.598 -143.632 165.598 -12007.6 -69.8421 -129.905 -85.4986 -13160.1 GPRESSURE: 3249600 1106.54 -9.30017 -282.431 136.893 602.693 -103.424 -302.949 -46.0024 -987.049 PRESSAVG: 3249600 829.664 131.189 12.8636 131.189 305.358 -177.738 28.8719 -190.593 -1094.35 GPRESSAVG: 3249600 833.128 136.473 16.245 129.586 304.465 -184.046 37.5443 -191.812 -1097.98 ENERGY: 3249600 6410.4470 12272.8014 4957.6742 262.5969 -113651.5485 1301.9117 1.4150 0.0000 35164.3755 -53280.3267 308.0884 -88444.7022 -53090.9133 308.6500 -12055.5702 240.7287 454510.9813 13.5558 13.2059 SMD 3249700 -13.811 -3.87805 -26.42 0 0 -242.82 PRESSURE: 3249700 -11271.8 421.742 278.847 421.742 -12381.7 -339.846 286.609 -358.149 -13084.3 GPRESSURE: 3249700 971.403 343.498 67.3036 346.086 215.646 -50.1274 60.6023 -94.1676 -896.193 PRESSAVG: 3249700 852.471 224.409 39.3126 224.409 243.546 -83.8844 49.4495 -97.2651 -1012.53 GPRESSAVG: 3249700 855.914 214.253 47.7873 222.161 240.129 -77.194 41.1126 -97.0016 -1020.62 ENERGY: 3249700 6386.9202 12184.1326 4998.3190 255.6617 -113986.6705 1464.3273 0.6036 0.0000 35397.4258 -53299.2803 310.1302 -88696.7061 -53109.0883 309.4920 -12245.9259 96.9522 453613.9334 27.8284 25.1404 SMD 3249800 -13.7626 -3.50137 -26.567 0 0 -192.114 PRESSURE: 3249800 -10993.9 284.573 152.744 284.573 -11761.2 -560.853 163.176 -572.162 -13086.9 GPRESSURE: 3249800 1066.64 77.4701 89.5192 290.316 795.55 -321.228 108.36 -289.126 -942.686 PRESSAVG: 3249800 774.224 251.259 -88.4034 251.259 254.298 -68.7115 -78.969 -85.1659 -1013.99 GPRESSAVG: 3249800 767.666 257.655 -98.3313 248.689 251.84 -75.6028 -58.8546 -65.3892 -995.67 ENERGY: 3249800 6457.9562 12255.8545 4926.3209 254.7352 -114040.5173 1499.3462 0.6989 0.0000 35275.5206 -53370.0848 309.0622 -88645.6054 -53180.8537 309.1075 -11947.3241 306.5006 452739.2861 4.8445 7.9451 SMD 3249900 -13.8197 -4.03398 -27.0334 0 0 -30.4369 PRESSURE: 3249900 -11769.8 219.844 -89.0654 219.844 -11982.3 -20.4068 -82.2222 -19.2964 -13563.3 GPRESSURE: 3249900 542.987 207.405 187.162 286.948 243.249 6.46043 -90.8984 92.3259 -1259.17 PRESSAVG: 3249900 763.539 93.459 -56.3466 93.459 380.62 -129.066 -49.5537 -131.846 -1098 GPRESSAVG: 3249900 761.129 98.5387 -52.7211 93.1516 386.382 -124.689 -50.0034 -149.027 -1107.58 ENERGY: 3249900 6469.1790 12219.3154 4964.8776 243.1698 -113552.1502 1067.6344 0.6971 0.0000 35177.8921 -53409.3847 308.2068 -88587.2768 -53222.3763 309.9229 -12438.4836 -157.6462 454172.8710 15.3871 13.3094 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3250000 -13.8501 -3.72267 -27.2368 0 -0 39.8662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3250000 -11882 240.907 33.4172 240.907 -11714.5 231.1 42.6958 230.381 -14170.1 GPRESSURE: 3250000 524.645 82.7315 199.717 61.7219 389.343 140.116 275.696 233.487 -1640.84 PRESSAVG: 3250000 790.561 203.908 49.7448 203.908 238.499 167.276 57.5081 165.637 -964.337 GPRESSAVG: 3250000 799.342 207.637 46.9435 198.409 224.789 160.958 45.3221 171.644 -967.484 TIMING: 3250000 CPU: 45680.1, 0.022961/step Wall: 45680.1, 0.022961/step, 25.5696 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3250000 6436.6599 12128.0754 5083.7005 240.0979 -113666.3839 1166.5332 0.7685 0.0000 35098.0532 -53512.4953 307.5073 -88610.5486 -53323.2233 308.9449 -12588.8732 -242.2834 456348.8241 21.5745 18.8822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250000 WRITING COORDINATES TO DCD FILE AT STEP 3250000 WRITING COORDINATES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART VELOCITIES SMD 3250100 -13.6928 -3.54446 -26.6783 0 0 -154.479 PRESSURE: 3250100 -11487.5 458.198 -85.1275 458.198 -11781.7 154.993 -74.7958 146.877 -13185 GPRESSURE: 3250100 1002.9 363.359 3.38163 65.7361 454.056 185.477 118.561 -6.46184 -998.69 PRESSAVG: 3250100 813.392 130.954 48.3111 130.954 288.816 0.251884 56.4372 -3.66158 -1095.33 GPRESSAVG: 3250100 809.499 123.11 53.3055 143.917 296.816 3.70311 62.2069 -3.98309 -1099.42 ENERGY: 3250100 6418.6829 12121.6085 5023.0247 233.0385 -114078.4376 1539.0189 0.6755 0.0000 35190.1829 -53552.2058 308.3145 -88742.3886 -53363.5963 307.9292 -12151.3872 152.7558 455091.7303 2.2942 2.2972 SMD 3250200 -13.6326 -4.09672 -26.6144 0 0 -177.048 PRESSURE: 3250200 -11424.5 88.8405 102.17 88.8405 -12093.3 -11.4492 110.633 -17.0946 -12898.4 GPRESSURE: 3250200 863.859 6.07465 184.491 203.177 349.378 264.249 152.91 -75.8137 -922.639 PRESSAVG: 3250200 818.027 112.973 87.7816 112.973 262.823 37.0077 100.68 28.6695 -1088.59 GPRESSAVG: 3250200 813.091 109.806 91.738 117.584 264.42 41.5835 99.4382 22.9172 -1092.49 ENERGY: 3250200 6438.8317 12064.4762 5007.4510 261.5111 -113818.4115 1387.9542 0.6381 0.0000 35128.4964 -53529.0528 307.7740 -88657.5492 -53341.6127 308.7481 -12138.7281 96.8658 455293.9987 -2.5786 -4.9935 SMD 3250300 -14.0008 -3.90584 -26.4132 0 0 -247.281 PRESSURE: 3250300 -11403.6 403.359 131.327 403.359 -12153.5 -126.949 135.982 -116.396 -12548.5 GPRESSURE: 3250300 916.154 347.094 69.1253 495.873 115.358 98.0737 131.637 190.037 -465.105 PRESSAVG: 3250300 692.455 166.133 65.2062 166.133 174.611 33.4878 75.259 36.4746 -954.298 GPRESSAVG: 3250300 691.57 169.147 66.8476 161.229 171.828 34.3851 67.6527 43.3192 -950.068 ENERGY: 3250300 6346.1126 12117.1482 4945.8499 264.9662 -114004.6447 1560.5073 1.2275 0.0000 35215.8576 -53552.9753 308.5394 -88768.8329 -53359.2745 307.8045 -12035.2161 188.8022 456201.7647 -29.0771 -28.8900 SMD 3250400 -13.6826 -3.47601 -26.5281 0 0 -207.697 PRESSURE: 3250400 -11551.1 332.556 150.004 332.556 -11690.5 105.422 149.587 116.728 -12937.2 GPRESSURE: 3250400 905.416 418.215 358.603 355.076 531.951 292.585 308.47 255.197 -850.272 PRESSAVG: 3250400 676.714 197.217 126.962 197.217 268.025 56.3106 129.881 63.8751 -965.5 GPRESSAVG: 3250400 687.745 195.342 123.587 186.907 274.348 70.6373 130.34 60.2689 -971.69 ENERGY: 3250400 6337.6919 12209.4983 4933.2221 233.8317 -113764.3152 1334.8991 1.9116 0.0000 35178.3375 -53534.9230 308.2107 -88713.2605 -53349.1345 307.9588 -12059.6045 195.6982 456584.5948 -6.9205 -3.1989 SMD 3250500 -14.0046 -3.63466 -27.1687 0 -0 14.4929 PRESSURE: 3250500 -11770.9 -123.655 319.219 -123.655 -11316.1 -149.832 312.119 -140.293 -12815.4 GPRESSURE: 3250500 758.076 -32.8589 427.541 -165.448 484.179 23.3507 335.824 -48.9293 -637.465 PRESSAVG: 3250500 749.344 134.848 163.919 134.848 237.157 -23.6647 159.013 -14.3424 -950.214 GPRESSAVG: 3250500 745.809 151.952 162.208 136.435 232.869 -47.0801 156.465 -7.75325 -936.717 ENERGY: 3250500 6478.4683 12187.8063 4918.7096 257.7263 -113933.5246 1454.6809 0.9893 0.0000 35092.1759 -53542.9679 307.4558 -88635.1438 -53356.7261 308.4684 -11967.4850 201.5970 456018.3077 12.0957 13.9870 SMD 3250600 -13.6655 -3.80671 -27.0473 0 0 -28.039 PRESSURE: 3250600 -11259.9 325.568 10.8677 325.568 -11729.4 -33.8008 0.574767 -25.1242 -12868.1 GPRESSURE: 3250600 1067.94 133.074 -14.6812 204.995 498.315 195.111 -36.4842 -12.1695 -748.091 PRESSAVG: 3250600 875.051 17.4161 136.5 17.4161 214.687 -95.842 126.52 -80.7597 -1045.03 GPRESSAVG: 3250600 871.99 7.8904 125.586 27.3916 218.262 -91.5106 134.623 -91.3923 -1046.8 ENERGY: 3250600 6369.0208 12340.3061 4944.5373 251.1303 -114012.1372 1621.8008 1.0170 0.0000 35061.8303 -53422.4945 307.1900 -88484.3248 -53236.3231 307.8504 -11952.4551 272.7214 456471.7190 14.9030 14.4832 SMD 3250700 -13.3842 -4.16129 -26.7812 0 0 -120.807 PRESSURE: 3250700 -11271.1 -13.2738 63.3234 -13.2738 -11772.7 -213.329 57.0858 -209.616 -13344.3 GPRESSURE: 3250700 923.94 96.9828 -212.375 7.48439 591.269 39.1442 126.992 -14.4605 -1068.42 PRESSAVG: 3250700 723.29 96.5371 42.532 96.5371 209.271 -102.783 36.46 -96.0804 -1042.34 GPRESSAVG: 3250700 719.4 89.7094 43.7554 94.8674 218.134 -101.49 28.6012 -102.236 -1042.47 ENERGY: 3250700 6291.1823 12103.1252 4918.5142 245.1614 -113719.5268 1343.2055 0.5711 0.0000 35429.1028 -53388.6643 310.4078 -88817.7672 -53191.8585 308.5061 -12129.3591 148.9280 456223.9829 -36.5916 -34.9802 SMD 3250800 -13.2387 -4.42985 -27.0905 0 0 -13.7377 PRESSURE: 3250800 -11890.5 -113.53 -213.372 -113.53 -12418.1 -84.6471 -221.285 -82.1326 -13552.4 GPRESSURE: 3250800 327.068 23.1113 -57.2555 -2.38617 -58.7985 -198.728 -348.559 -51.6771 -1370.42 PRESSAVG: 3250800 767.579 32.2669 85.1164 32.2669 259.469 -51.7544 77.6136 -47.1931 -958.007 GPRESSAVG: 3250800 769.99 37.5315 89.1513 42.8466 245.81 -55.0784 81.5964 -38.09 -957.071 ENERGY: 3250800 6443.6751 12213.1039 4975.9144 248.4143 -113631.4809 1375.8675 0.5076 0.0000 35008.7968 -53365.2012 306.7253 -88373.9981 -53183.8072 308.1566 -12620.3408 -367.3830 456636.8855 23.0139 19.5765 SMD 3250900 -13.2039 -4.30466 -27.1212 0 0 -3.41509 PRESSURE: 3250900 -11405.9 203.216 -60.1619 203.216 -12411.6 91.3014 -69.8736 100.557 -13359.6 GPRESSURE: 3250900 739.28 173.628 68.8843 50.4028 -100.523 36.6462 6.46959 -18.653 -1218.39 PRESSAVG: 3250900 812.217 80.2749 61.9818 80.2749 300.361 -98.7326 52.6015 -93.0771 -1045.88 GPRESSAVG: 3250900 811.979 81.6384 65.9709 62.8446 299.342 -92.2499 56.367 -104.491 -1052.64 ENERGY: 3250900 6416.4674 12249.7498 4977.2973 237.2400 -113532.6151 1232.5066 1.3221 0.0000 35045.1613 -53372.8705 307.0439 -88418.0318 -53192.4552 307.6814 -12392.3677 -193.2102 456457.0877 22.2337 19.5586 SMD 3251000 -13.1829 -4.10311 -26.7407 0 0 -135.931 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3251000 -11331.4 -18.1788 104.246 -18.1788 -11731.3 -166.609 99.0645 -167.056 -13271.4 GPRESSURE: 3251000 833.77 145.722 165.712 1.38995 166.433 -235.268 11.9266 -184.839 -903.42 PRESSAVG: 3251000 700.82 9.62409 98.6693 9.62409 256.35 28.392 89.8691 34.6776 -1082.94 GPRESSAVG: 3251000 703.134 10.6446 94.2361 12.5518 262.808 25.9613 80.7121 34.3217 -1084.19 TIMING: 3251000 CPU: 45703.1, 0.0229819/step Wall: 45703.1, 0.0229819/step, 25.5865 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3251000 6360.6512 12168.6227 5006.5209 250.4566 -113618.2643 1264.9632 1.6713 0.0000 35114.3534 -53451.0250 307.6501 -88565.3783 -53263.5946 308.2649 -12111.3512 32.2607 455880.7167 -41.9224 -39.4150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3251000 WRITING COORDINATES TO DCD FILE AT STEP 3251000 WRITING COORDINATES TO RESTART FILE AT STEP 3251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3251000 FINISHED WRITING RESTART VELOCITIES SMD 3251100 -13.2993 -3.79769 -26.7114 0 0 -146.448 PRESSURE: 3251100 -11585.7 -322.441 161.538 -322.441 -11920.2 -134.897 159.65 -129.594 -12959.5 GPRESSURE: 3251100 811.86 -227.242 -80.2318 -64.198 495.563 -162.75 -22.2608 -47.2155 -683.723 PRESSAVG: 3251100 854.395 -113.427 64.7312 -113.427 307.826 -136.24 62.1222 -133.566 -1049.74 GPRESSAVG: 3251100 857.408 -120.36 70.2236 -102.852 308.141 -135.984 72.8897 -132.406 -1047.89 ENERGY: 3251100 6423.8162 12266.4719 5000.4685 232.1594 -113963.3043 1447.7551 1.6477 0.0000 35155.7443 -53435.2412 308.0128 -88590.9854 -53249.8571 308.8348 -12155.1484 207.9000 454648.0059 37.4924 39.2185 SMD 3251200 -13.5234 -4.06897 -27.1871 0 -0 18.4323 PRESSURE: 3251200 -11847.3 185.853 413.467 185.853 -12244.7 -433.202 407.297 -434.832 -13509.8 GPRESSURE: 3251200 618.273 70.6035 160.876 46.723 62.8353 -150.099 -57.5361 -240.372 -1305.36 PRESSAVG: 3251200 885.885 -44.0303 78.3535 -44.0303 174.385 -77.8244 76.4599 -77.191 -1035.73 GPRESSAVG: 3251200 881.577 -42.9993 72.6466 -52.3088 171.434 -66.3483 78.1934 -65.182 -1026 ENERGY: 3251200 6447.5350 12204.5456 4998.9505 252.2888 -113563.9384 1151.0968 1.0743 0.0000 35061.5291 -53446.9182 307.1873 -88508.4474 -53269.9329 308.3005 -12533.9398 -208.0829 455355.3593 8.1802 9.0049 LDB: ============= START OF LOAD BALANCING ============== 45715.3 LDB: ============== END OF LOAD BALANCING =============== 45715.3 SMD 3251300 -13.4763 -3.72092 -26.8334 0 0 -104.762 PRESSURE: 3251300 -11045.8 -180.144 171.427 -180.144 -12031.1 63.4412 162.276 63.5798 -12976.7 GPRESSURE: 3251300 1172.27 -73.4229 140.492 38.2186 364.499 51.3777 -17.8165 24.7316 -832.239 PRESSAVG: 3251300 779.223 -74.5875 132.766 -74.5875 155.651 -29.3042 122.458 -30.7408 -994.792 GPRESSAVG: 3251300 777.319 -69.4163 127.918 -71.2929 164.033 -40.8465 115.675 -33.4918 -1012.66 ENERGY: 3251300 6383.2752 12181.7966 5007.9703 245.7325 -113849.6477 1305.8728 1.0307 0.0000 35242.0366 -53481.9331 308.7688 -88723.9697 -53295.9005 308.4122 -12017.8769 234.8441 454804.2844 -19.9723 -23.7694 LDB: ============= START OF LOAD BALANCING ============== 45717.6 LDB: TIME 45717.6 LOAD: AVG 1.51125 MAX 1.55853 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22985 LDB: TIME 45717.6 LOAD: AVG 1.51125 MAX 1.55853 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22985 LDB: ============== END OF LOAD BALANCING =============== 45717.6 SMD 3251400 -13.8787 -3.73831 -27.055 0 0 -28.1513 PRESSURE: 3251400 -10771.3 -87.1203 -53.2218 -87.1203 -12081 29.7971 -56.9123 39.2514 -12998 GPRESSURE: 3251400 1038.67 44.9481 -70.59 -39.3164 0.374571 81.7318 -7.13477 54.0918 -912.101 PRESSAVG: 3251400 775.052 -45.9807 182.255 -45.9807 224.244 -50.9388 175.717 -45.9715 -1008.79 GPRESSAVG: 3251400 779.681 -49.363 178.732 -43.8936 219.322 -46.0484 177.084 -50.2737 -998.127 ENERGY: 3251400 6405.1496 12148.4588 4996.2189 251.6793 -113431.6847 1275.3486 1.0576 0.0000 34903.3526 -53450.4192 305.8015 -88353.7718 -53262.7168 307.3879 -11950.1197 42.3153 455860.7975 -3.1642 0.2922 SMD 3251500 -13.5115 -3.98109 -27.1033 0 0 -11.7111 PRESSURE: 3251500 -11689 -201.107 317.204 -201.107 -12334 -134.306 311.369 -126.864 -13401.1 GPRESSURE: 3251500 404.268 -188.174 221.604 -113.484 -242.021 -65.8899 392.614 -156.909 -1290.86 PRESSAVG: 3251500 856.28 -30.5618 58.8167 -30.5618 127.166 -54.6328 55.7076 -44.3924 -955.244 GPRESSAVG: 3251500 852.921 -28.7255 68.1993 -30.5969 130.717 -67.2768 63.6955 -32.7212 -953.562 ENERGY: 3251500 6451.1203 12281.2472 4898.4752 237.9305 -113655.8166 1175.5293 1.3139 0.0000 35105.1022 -53505.0980 307.5691 -88610.2002 -53325.5247 307.2037 -12474.7015 -376.2044 456648.2465 9.4006 10.0251 SMD 3251600 -13.4698 -4.09113 -27.1164 0 0 -7.52071 PRESSURE: 3251600 -11207.4 -421.876 -210.253 -421.876 -11730.5 -359.668 -207.713 -360.36 -13507.6 GPRESSURE: 3251600 846.7 -271.308 -70.4035 -341.418 643.677 -294.296 -307.183 -454.926 -1260.54 PRESSAVG: 3251600 782.554 -63.4382 259.547 -63.4382 246.715 -64.2165 258.583 -62.8884 -1059.71 GPRESSAVG: 3251600 790.21 -71.6369 250.374 -52.7447 243.341 -48.1374 250.23 -68.4346 -1064.99 ENERGY: 3251600 6411.2783 12237.3990 4980.7684 260.7492 -113513.0184 1371.8284 0.6125 0.0000 34745.5872 -53504.7954 304.4192 -88250.3825 -53324.8070 307.4805 -12148.5102 76.6115 457117.8749 -10.1452 -10.4806 SMD 3251700 -13.7752 -3.54424 -27.0712 0 0 -23.5607 PRESSURE: 3251700 -10871.9 -41.0755 46.3274 -41.0755 -11640.7 -84.6573 45.6359 -80.7197 -13206.8 GPRESSURE: 3251700 1313 -53.3 153.445 98.548 714.2 -81.2841 158.744 -70.0091 -987.544 PRESSAVG: 3251700 784.785 45.6529 69.1896 45.6529 431.87 -1.4 70.8869 3.87482 -1187.32 GPRESSAVG: 3251700 780.662 55.2632 74.7752 27.5178 443.078 -4.15591 78.4737 1.60287 -1190.25 ENERGY: 3251700 6335.6420 12144.4557 4965.8503 257.5479 -113592.7616 1432.8514 0.2983 0.0000 35054.9670 -53401.1489 307.1298 -88456.1160 -53216.7275 307.0934 -11906.4885 346.5513 456692.7793 9.7789 11.1623 SMD 3251800 -13.8093 -3.44728 -27.2311 0 -0 31.6447 PRESSURE: 3251800 -11353.8 -363.886 31.7913 -363.886 -11829.9 -75.7414 36.6066 -64.7186 -13429.5 GPRESSURE: 3251800 906.303 -246.586 -21.0907 -285.751 773.488 97.3912 27.2417 -76.0874 -1052.98 PRESSAVG: 3251800 710.237 -16.7977 116.914 -16.7977 375.851 -86.51 120.815 -77.5742 -1130.85 GPRESSAVG: 3251800 707.692 -17.1315 118.008 -24.0915 368.236 -93.8519 120.053 -78.073 -1123.07 ENERGY: 3251800 6373.9787 12173.6578 4940.1279 272.2580 -113666.8576 1490.7207 0.6900 0.0000 35015.5796 -53399.8450 306.7847 -88415.4246 -53213.9215 307.4553 -12204.4014 208.9379 456194.7304 -14.9199 -15.7132 SMD 3251900 -13.9335 -3.68653 -26.9892 0 0 -52.7186 PRESSURE: 3251900 -11693 -2.72889 376.589 -2.72889 -12258.8 -269.877 375.902 -265.054 -13510.5 GPRESSURE: 3251900 1036.11 -9.6579 212.857 -67.8716 289.025 -193.665 264.681 -205.126 -1134.52 PRESSAVG: 3251900 806.475 -90.1129 51.1608 -90.1129 336.484 -63.6695 51.5547 -55.3871 -1033.23 GPRESSAVG: 3251900 808.508 -87.4126 54.7015 -79.2697 331.487 -60.7254 53.3799 -45.1168 -1032.82 ENERGY: 3251900 6407.7075 12198.1329 5010.4537 248.3292 -113685.5039 1401.5983 0.7365 0.0000 35104.6336 -53313.9122 307.5650 -88418.5459 -53133.2381 307.6694 -12487.4123 63.5370 456371.5472 36.5763 35.7243 SMD 3252000 -13.8591 -3.53461 -26.9304 0 0 -73.5172 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3252000 -11344.8 15.5016 -7.6938 15.5016 -12219.2 -17.4649 -14.4522 -16.5375 -13908.7 GPRESSURE: 3252000 620.73 97.0858 193.496 -58.6665 -96.503 8.24747 -5.33597 151.799 -1767.6 PRESSAVG: 3252000 843.352 4.06528 105.45 4.06528 315.211 -80.2086 101.775 -78.7422 -1125.52 GPRESSAVG: 3252000 836.623 -5.58783 98.4003 2.10836 313.928 -78.3329 89.5529 -83.8424 -1125.12 TIMING: 3252000 CPU: 45726.1, 0.0230214/step Wall: 45726.1, 0.0230214/step, 25.6241 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3252000 6458.6095 12211.8481 4901.2274 255.2093 -113516.3802 1242.4357 1.5999 0.0000 35072.6956 -53372.7547 307.2851 -88445.4503 -53188.9086 307.9894 -12490.9027 -414.4566 457052.4369 11.0132 8.4770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3252000 WRITING COORDINATES TO DCD FILE AT STEP 3252000 WRITING COORDINATES TO RESTART FILE AT STEP 3252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3252000 FINISHED WRITING RESTART VELOCITIES SMD 3252100 -13.3326 -3.67982 -27.2932 0 -0 52.1692 PRESSURE: 3252100 -11278.8 24.3444 328.392 24.3444 -11754.9 62.112 326.074 55.7558 -13738 GPRESSURE: 3252100 507.618 -12.6288 248.692 -78.1023 256.496 233.822 276.547 179.817 -1571.03 PRESSAVG: 3252100 804.739 17.5286 110.263 17.5286 405.48 14.058 103.181 9.00533 -1233.5 GPRESSAVG: 3252100 814.266 19.6748 117.294 11.9006 400.46 14.8924 100.159 5.45181 -1228.08 ENERGY: 3252100 6401.2325 12281.8509 4963.4162 245.1046 -113527.8234 1164.2473 1.8738 0.0000 35100.8561 -53369.2419 307.5319 -88470.0980 -53188.7340 308.1091 -12257.1999 -268.9736 456698.3199 -7.7587 -4.4496 SMD 3252200 -13.2958 -3.34537 -27.7026 0 -0 194.042 PRESSURE: 3252200 -11463.5 -80.9699 178.713 -80.9699 -11523.4 -498.026 170.796 -496.339 -13520 GPRESSURE: 3252200 802.459 20.7977 87.235 -23.66 517.236 -134.391 282.868 -148.016 -1102.24 PRESSAVG: 3252200 776.506 69.0405 153.055 69.0405 416.617 -76.5021 147.165 -78.2952 -1158.43 GPRESSAVG: 3252200 781.381 79.2822 146.16 74.1626 426.025 -72.9131 163.881 -80.0259 -1165.73 ENERGY: 3252200 6281.4333 12252.6536 4941.1717 228.1444 -113555.9995 1282.8699 1.1257 0.0000 35139.5388 -53429.0623 307.8708 -88568.6010 -53240.7268 307.7311 -12168.9802 72.4838 456484.2203 11.5655 13.8910 SMD 3252300 -14.0506 -3.32846 -27.43 0 -0 98.9983 PRESSURE: 3252300 -11204.4 31.0742 484.525 31.0742 -11956.2 -407.885 479.886 -401.308 -13877.4 GPRESSURE: 3252300 939.958 182.531 277.84 223.713 349.969 -123.022 170.217 -147.09 -1161.74 PRESSAVG: 3252300 796.992 -1.96372 153.163 -1.96372 389.922 -103.983 146.696 -97.8983 -1283.58 GPRESSAVG: 3252300 789 -8.77236 151.958 7.31588 393.421 -113.241 126.134 -95.2351 -1282.5 ENERGY: 3252300 6451.3897 12363.3417 4944.8873 227.4933 -113845.9153 1296.7550 1.2328 0.0000 35120.2747 -53440.5406 307.7020 -88560.8154 -53257.6729 307.9316 -12346.0066 42.7300 454836.4103 -32.2213 -33.3586 SMD 3252400 -13.796 -3.6367 -27.5479 0 -0 139.615 PRESSURE: 3252400 -11291.8 -28.4872 160.455 -28.4872 -11936.2 -292.059 151.103 -292.599 -13524.3 GPRESSURE: 3252400 994.13 -61.9013 153.405 -41.3493 410.141 55.3863 121.388 -103.877 -1141.96 PRESSAVG: 3252400 905.116 54.699 100.809 54.699 370.8 -82.2064 93.0031 -78.9939 -1265.12 GPRESSAVG: 3252400 900.213 54.0226 106.78 46.6478 369.124 -80.0573 98.516 -74.3039 -1266.56 ENERGY: 3252400 6349.7919 12187.4811 5026.3261 234.0639 -113924.6512 1439.0664 1.3404 0.0000 35147.9297 -53538.6516 307.9443 -88686.5813 -53358.2899 308.3578 -12250.7558 87.4380 454377.8849 3.5978 0.9244 SMD 3252500 -13.8135 -3.86424 -26.8505 0 0 -103.015 PRESSURE: 3252500 -11388.5 104.846 327.17 104.846 -11953.3 -508.783 325.413 -504.408 -14122.5 GPRESSURE: 3252500 913.279 152.932 356.454 140.154 484.447 -250.782 277.97 -245.923 -1492.93 PRESSAVG: 3252500 953.549 84.7627 182.053 84.7627 263.104 -40.3955 175.349 -38.1722 -1335.15 GPRESSAVG: 3252500 954.95 94.4376 188.705 77.0042 264.571 -40.5652 175.177 -42.3263 -1335.78 ENERGY: 3252500 6399.1786 12226.8140 4958.5228 225.5982 -113779.6957 1326.0738 0.6288 0.0000 35126.0211 -53516.8584 307.7524 -88642.8795 -53329.4654 308.0114 -12488.1043 -31.7344 453909.7012 -39.4988 -38.7524 SMD 3252600 -13.591 -3.54016 -26.8806 0 0 -92.9052 PRESSURE: 3252600 -11164.6 -257.342 191.241 -257.342 -12106.3 -50.1457 193.556 -45.0457 -13413.8 GPRESSURE: 3252600 1107.93 -148.299 87.4956 80.1595 419.739 84.6627 282.256 141.065 -938.834 PRESSAVG: 3252600 897.093 22.9943 127.329 22.9943 308.36 -44.5122 128.729 -38.2137 -1198.47 GPRESSAVG: 3252600 895.628 16.0797 125.101 31.3282 301.641 -51.3368 138.011 -39.7452 -1194.83 ENERGY: 3252600 6301.0600 12158.3727 5022.5067 237.4390 -113586.7511 1258.0455 0.1645 0.0000 35167.8327 -53441.3301 308.1187 -88609.1628 -53254.0744 308.3552 -12228.2222 196.2784 454445.0816 2.3290 0.8146 SMD 3252700 -13.6046 -3.93299 -27.1876 0 -0 13.4147 PRESSURE: 3252700 -11038.4 -29.2602 -137.086 -29.2602 -11815.8 -137.586 -136.232 -149.212 -13272.2 GPRESSURE: 3252700 869.616 157.645 -149.707 69.9675 280.329 -172.025 -78.117 75.6883 -1082.79 PRESSAVG: 3252700 842.782 -7.27743 98.6496 -7.27743 340.883 -95.4924 98.2748 -102.333 -1174.74 GPRESSAVG: 3252700 845.883 -13.5083 88.2798 -10.3386 336.442 -93.9603 95.8042 -96.404 -1179.92 ENERGY: 3252700 6264.0355 12186.5894 4968.6894 250.6270 -113586.5497 1329.2866 0.5814 0.0000 35163.3626 -53423.3778 308.0795 -88586.7403 -53234.8062 307.8492 -12042.1327 22.3863 454296.0668 2.9767 0.8030 SMD 3252800 -13.6066 -3.88703 -27.0859 0 0 -22.2826 PRESSURE: 3252800 -11167.9 114.699 -130.289 114.699 -12284.4 -92.7676 -131.207 -92.1312 -13658.9 GPRESSURE: 3252800 621.9 -21.3916 -98.5227 358.974 -194.483 -110.233 -82.8198 23.7279 -1647.54 PRESSAVG: 3252800 917.166 125.562 1.15545 125.562 350.195 -96.8797 0.461113 -103.389 -1277.71 GPRESSAVG: 3252800 923 130.82 4.6817 122.751 346.313 -80.8597 -8.10398 -108.774 -1278.29 ENERGY: 3252800 6433.2401 12188.8294 4981.7694 250.5203 -113501.7166 1148.8736 0.6539 0.0000 35000.6957 -53497.1341 306.6543 -88497.8298 -53310.3219 307.1474 -12370.4142 -406.7066 454967.0461 -3.4510 -2.9908 SMD 3252900 -13.8909 -3.45813 -26.7391 0 0 -143.089 PRESSURE: 3252900 -10892.7 396.327 117.174 396.327 -11601.6 -506.807 110.338 -511.992 -12777.8 GPRESSURE: 3252900 1069.32 169.281 100.487 313.211 642.905 -263.286 178.097 -84.8404 -588.646 PRESSAVG: 3252900 850.725 97.0959 73.3191 97.0959 332.603 -119.514 70.7647 -118.838 -1170.95 GPRESSAVG: 3252900 852.649 94.7291 70.8225 103.753 350.404 -124.403 85.7106 -110.98 -1169.64 ENERGY: 3252900 6259.0665 12203.9994 4925.2431 250.8488 -113384.0737 1108.5232 0.9379 0.0000 35135.7971 -53499.6577 307.8380 -88635.4548 -53306.7041 307.6629 -11757.3711 374.5279 454163.0026 4.1254 11.1392 SMD 3253000 -13.9059 -3.50944 -26.5827 0 0 -197.785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3253000 -11427.6 -286.195 -67.5447 -286.195 -12052.1 -631.772 -69.2091 -633.322 -13496.2 GPRESSURE: 3253000 779.441 -146.152 -19.9071 -107.747 -72.6249 -303.797 -21.9045 -38.864 -1593.19 PRESSAVG: 3253000 820.11 56.4204 94.1256 56.4204 340.379 -191.239 87.7437 -195.954 -1148.56 GPRESSAVG: 3253000 813.676 55.0078 94.7625 57.1934 334.035 -201.114 83.2667 -185.212 -1153.95 TIMING: 3253000 CPU: 45749.1, 0.0230092/step Wall: 45749.1, 0.0230092/step, 25.6041 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3253000 6357.0093 12201.7378 4951.6595 252.4194 -113090.0729 863.5612 0.9446 0.0000 35006.7339 -53456.0073 306.7072 -88462.7412 -53273.3917 307.5056 -12325.2977 -295.4595 455764.9844 3.9764 -2.0805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3253000 WRITING COORDINATES TO DCD FILE AT STEP 3253000 WRITING COORDINATES TO RESTART FILE AT STEP 3253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3253000 FINISHED WRITING RESTART VELOCITIES SMD 3253100 -14.002 -3.31197 -26.7574 0 0 -137.414 PRESSURE: 3253100 -11588 -54.442 244.821 -54.442 -12173.6 -214.961 236.202 -221.935 -13533.3 GPRESSURE: 3253100 907.381 -31.9929 150.493 -86.4265 425.267 61.6114 42.4782 -40.9677 -1239.1 PRESSAVG: 3253100 831.731 -13.5659 31.7606 -13.5659 267.156 -92.4512 26.7107 -97.6829 -1038.94 GPRESSAVG: 3253100 833.108 -15.9144 39.0481 -14.4876 267.459 -89.9319 29.0759 -111.64 -1032.62 ENERGY: 3253100 6455.3800 12171.3366 4943.8442 258.1582 -113627.0267 1262.4427 1.2961 0.0000 35202.7107 -53331.8584 308.4243 -88534.5691 -53151.6562 307.6595 -12431.6096 31.1812 454224.0414 19.9830 22.6497 SMD 3253200 -13.966 -3.14425 -27.3253 0 -0 59.4919 PRESSURE: 3253200 -11334.7 162.472 250.653 162.472 -11843.2 -525.232 231.765 -535.286 -13801 GPRESSURE: 3253200 703.973 177.312 199.102 208.887 242.146 -266.851 121.556 -270.275 -1468.95 PRESSAVG: 3253200 786.866 -65.0878 84.5137 -65.0878 461.162 -189.236 70.6424 -200.86 -1119.59 GPRESSAVG: 3253200 782.276 -57.6365 76.5704 -68.7423 462.369 -181.321 62.6625 -204.347 -1120.43 ENERGY: 3253200 6410.8796 12232.2346 4927.5652 258.2306 -113389.2005 1135.0541 1.8454 0.0000 35217.7869 -53205.6041 308.5563 -88423.3909 -53026.4511 308.8721 -12326.2974 -174.2769 455161.2943 42.8124 41.4064 SMD 3253300 -14.112 -3.07073 -27.6568 0 -0 174.315 PRESSURE: 3253300 -11332.5 -44.7715 -28.6369 -44.7715 -11902 -118.693 -39.8917 -115.057 -13456.9 GPRESSURE: 3253300 967.047 103.418 -93.2867 -10.5426 589.615 28.3463 -157.289 20.4011 -1076.1 PRESSAVG: 3253300 862.782 25.0832 -20.9167 25.0832 328.721 -111.66 -36.2928 -115.472 -1274.68 GPRESSAVG: 3253300 866.818 30.1863 -17.2648 32.8283 332.582 -121.91 -26.7671 -113.759 -1272.13 ENERGY: 3253300 6473.6275 12267.2977 4967.3731 252.5836 -113380.3844 1247.1742 1.2903 0.0000 34982.5519 -53188.4861 306.4954 -88171.0380 -53013.2471 309.0307 -12230.4634 160.1862 455147.2770 -27.7268 -24.2439 SMD 3253400 -14.0287 -2.95377 -27.3695 0 -0 74.1609 PRESSURE: 3253400 -10773.2 122.932 340.005 122.932 -11555.2 -466.55 333.965 -460.421 -12820.6 GPRESSURE: 3253400 1571.61 300.13 279.709 273.616 1103.85 -220.021 244.053 -356.639 -407.844 PRESSAVG: 3253400 920.196 35.2819 93.3914 35.2819 304.679 -50.3159 82.9733 -42.4846 -1237.14 GPRESSAVG: 3253400 920.229 28.4374 95.9326 33.9557 299.385 -40.7701 85.5681 -42.5496 -1238.74 ENERGY: 3253400 6358.4959 12280.2113 5023.4775 254.8082 -113546.0586 1394.2762 1.0799 0.0000 35077.5456 -53156.1641 307.3276 -88233.7097 -52972.9645 309.0899 -11716.3235 755.8729 454192.9144 -4.0880 -6.3761 SMD 3253500 -13.724 -2.4039 -27.1111 0 0 -15.9606 PRESSURE: 3253500 -11346.4 99.7578 -65.6169 99.7578 -12704.2 -15.3771 -70.1051 -14.1295 -13309.8 GPRESSURE: 3253500 536.937 166.13 -71.4179 311.787 -270.357 -38.5784 -60.6199 62.9776 -1335.02 PRESSAVG: 3253500 887.717 89.4262 122.989 89.4262 256.61 -44.1398 119.243 -43.9848 -1158.7 GPRESSAVG: 3253500 882.787 88.088 131.786 94.1863 249.974 -49.0547 102.872 -44.6061 -1164.64 ENERGY: 3253500 6290.6226 12183.3617 5020.6154 244.2032 -113086.8830 900.9877 0.3191 0.0000 35295.9874 -53150.7859 309.2415 -88446.7733 -52958.9036 308.6395 -12453.4578 -356.1467 455193.1833 -4.7925 -10.6259 SMD 3253600 -13.8385 -2.65519 -27.4749 0 -0 110.081 PRESSURE: 3253600 -11155.6 213.502 289.341 213.502 -11239.6 -249.562 277.782 -251.074 -13710.5 GPRESSURE: 3253600 944.718 219.007 241.722 105.255 907.821 -137.311 275.983 -136.771 -1505.1 PRESSAVG: 3253600 908.342 138.783 200.735 138.783 299.697 -92.6446 192.211 -95.739 -1193.84 GPRESSAVG: 3253600 912.753 134.19 175.682 136.029 299.181 -87.4693 200.586 -106.756 -1197.08 ENERGY: 3253600 6451.5973 12284.2372 5005.4338 232.7654 -113487.8815 1319.9772 1.2682 0.0000 34990.0589 -53202.5435 306.5611 -88192.6024 -53018.1217 309.3126 -12035.2340 115.8136 454862.6939 4.7312 4.9499 SMD 3253700 -13.9765 -2.5177 -26.8902 0 0 -93.3743 PRESSURE: 3253700 -11441 202.497 309.842 202.497 -12445.4 -86.1335 309.675 -82.2255 -14029.4 GPRESSURE: 3253700 679.792 -34.3674 238.148 235.53 -260.805 -5.71816 226.867 -107.223 -1862.59 PRESSAVG: 3253700 888.972 135.457 177.482 135.457 351.47 -44.9093 172.516 -42.2323 -1245.76 GPRESSAVG: 3253700 892.609 136.063 186.738 140.394 355.403 -55.8945 172.149 -35.893 -1250.11 ENERGY: 3253700 6457.9321 12227.2930 4980.1805 246.7760 -113248.1480 863.1676 0.3558 0.0000 35326.0742 -53146.3688 309.5051 -88472.4430 -52953.7366 308.7348 -12638.6236 -481.2018 455261.4191 -1.7739 -0.7001 SMD 3253800 -13.8148 -2.36878 -26.8815 0 0 -96.7399 PRESSURE: 3253800 -11421.4 -42.4296 339.44 -42.4296 -11814.6 -215.192 337.302 -207.031 -13473.7 GPRESSURE: 3253800 878.77 113.659 180.262 58.0465 394.16 -156.234 150.751 -130.543 -1143.07 PRESSAVG: 3253800 724.014 129.712 147.115 129.712 371.186 -110.172 146.924 -102.842 -1215.51 GPRESSAVG: 3253800 725.379 131.682 154.248 129.418 374.882 -110.99 145.493 -97.3571 -1210.82 ENERGY: 3253800 6375.8425 12301.6483 5001.0439 261.1687 -113538.2346 1230.2160 1.3079 0.0000 35203.1630 -53163.8443 308.4282 -88367.0073 -52967.2272 308.5958 -12236.5841 43.2850 454917.2577 -40.1045 -36.8516 SMD 3253900 -13.6514 -2.35224 -27.0884 0 0 -25.2311 PRESSURE: 3253900 -11337.5 -69.9898 -143.07 -69.9898 -11958.6 -0.725027 -146.27 12.5743 -14004.6 GPRESSURE: 3253900 943.482 216.215 -129.877 147.31 265.198 -166.017 -248.755 168.518 -1583.38 PRESSAVG: 3253900 882.334 80.1525 31.0157 80.1525 420.69 -13.5283 27.4463 -0.824009 -1261.64 GPRESSAVG: 3253900 880.557 89.7522 28.6588 67.8092 414.982 -4.05967 22.4039 -1.23624 -1254.3 ENERGY: 3253900 6401.7720 12177.3561 4970.4730 251.9076 -113709.6721 1344.7722 0.5608 0.0000 35341.4001 -53221.4303 309.6394 -88562.8304 -53035.4117 309.1421 -12433.5500 -124.9013 455360.2742 13.7949 13.7463 SMD 3254000 -14.0335 -2.73569 -27.409 0 -0 85.8239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3254000 -11566.7 -29.6832 -145.484 -29.6832 -11933.3 92.6485 -150.259 109.499 -13438.6 GPRESSURE: 3254000 848.823 -254.667 -291.091 -245.068 378.302 -6.57577 -257.114 70.5528 -1194.05 PRESSAVG: 3254000 759.911 -6.53537 97.3891 -6.53537 362.165 -50.639 93.8759 -35.3806 -1166.9 GPRESSAVG: 3254000 756.119 -23.7401 94.2149 5.61783 373.967 -61.0097 110.541 -35.4294 -1170.72 TIMING: 3254000 CPU: 45772.1, 0.0229711/step Wall: 45772.1, 0.0229711/step, 25.5553 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3254000 6364.4254 12352.5339 4985.9010 249.8951 -113535.0143 1329.3054 1.0253 0.0000 35038.2131 -53213.7151 306.9830 -88251.9282 -53030.7626 309.3829 -12312.8832 11.0254 455747.3297 -14.9412 -13.5462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3254000 WRITING COORDINATES TO DCD FILE AT STEP 3254000 WRITING COORDINATES TO RESTART FILE AT STEP 3254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3254000 FINISHED WRITING RESTART VELOCITIES SMD 3254100 -14.3108 -2.72064 -27.0201 0 0 -49.6335 PRESSURE: 3254100 -11474 728.708 219.442 728.708 -12220.5 94.2306 218.274 108.488 -12825.5 GPRESSURE: 3254100 941.268 508.746 72.9014 295.966 246.405 21.0783 284.477 111.814 -940.622 PRESSAVG: 3254100 808.462 75.3015 123.909 75.3015 372.828 -40.7307 119.741 -25.6455 -1126.33 GPRESSAVG: 3254100 804.175 81.7499 123.887 61.5139 368.002 -38.4195 106.8 -19.1871 -1127.48 ENERGY: 3254100 6431.8573 12189.2279 4990.0759 236.8889 -113341.7849 1175.0201 1.1189 0.0000 35051.9872 -53265.6086 307.1037 -88317.5959 -53082.8759 308.1489 -12173.3383 82.3505 456302.7953 18.3212 14.8991 SMD 3254200 -13.9941 -2.5566 -26.83 0 0 -116.031 PRESSURE: 3254200 -11255.8 405.189 354.492 405.189 -11851.1 126.846 345.626 137.005 -13370.3 GPRESSURE: 3254200 842.342 151.435 371.511 194.906 279.308 39.3777 398.402 -20.7962 -1310.67 PRESSAVG: 3254200 923.452 251.115 63.779 251.115 303.893 28.6312 61.6561 43.8103 -1177.75 GPRESSAVG: 3254200 923.3 249.632 66.7378 256.538 297.794 39.9055 70.2656 33.9821 -1174.95 ENERGY: 3254200 6319.3948 12192.0754 5020.9840 258.0564 -113565.7454 1192.1750 1.8440 0.0000 35345.7796 -53235.4363 309.6777 -88581.2159 -53046.0761 307.9813 -12159.1035 -63.0075 455713.7016 16.5320 15.3810 SMD 3254300 -14.1225 -2.88782 -27.1987 0 -0 11.7202 PRESSURE: 3254300 -11170.7 340.833 152.359 340.833 -11379.2 84.122 142.869 87.4165 -13269.5 GPRESSURE: 3254300 862.039 -106.274 63.3827 92.8978 611.722 95.6869 39.9456 110.344 -1346.54 PRESSAVG: 3254300 895.526 34.4513 103.011 34.4513 285.9 74.3873 94.1602 82.4561 -1197.17 GPRESSAVG: 3254300 901.547 38.2993 106.077 29.2253 285.176 66.9956 86.9738 82.2123 -1200.5 ENERGY: 3254300 6305.1290 12306.0921 4909.8523 243.6696 -113655.9914 1384.6743 1.2850 0.0000 35219.6339 -53285.6553 308.5725 -88505.2892 -53101.5516 308.5982 -11939.8215 42.4070 455900.8156 -5.2470 -4.5923 SMD 3254400 -14.0961 -3.00046 -27.2478 0 -0 28.4241 PRESSURE: 3254400 -11139.1 -210.313 -110.045 -210.313 -12001.8 -228.484 -109.598 -230.136 -13520.1 GPRESSURE: 3254400 963.478 -138.555 -189.961 -123.112 50.6417 92.2588 -189.991 -29.7222 -1291.01 PRESSAVG: 3254400 894.129 38.1492 122.054 38.1492 367.557 -68.5638 119.413 -71.9458 -1168.43 GPRESSAVG: 3254400 889.029 35.9523 113.879 43.8774 375.364 -63.4449 122.837 -74.1591 -1159.77 ENERGY: 3254400 6301.1508 12216.0466 4975.4556 242.0595 -113516.2407 1158.7816 1.0505 0.0000 35309.5747 -53312.1216 309.3605 -88621.6962 -53127.4332 308.8119 -12220.3168 -92.2961 456171.5517 31.0863 34.8736 SMD 3254500 -13.9707 -2.75101 -27.15 0 0 -5.89766 PRESSURE: 3254500 -11445.2 95.8978 -133.532 95.8978 -11775.1 -189.401 -128.895 -184.775 -13875.8 GPRESSURE: 3254500 735.706 194.302 43.482 42.2251 458.137 83.5025 126.802 -1.91808 -1260.88 PRESSAVG: 3254500 926.255 8.81666 -41.1685 8.81666 286.716 -21.5882 -41.6409 -20.7502 -1196.51 GPRESSAVG: 3254500 934.499 18.3399 -25.9273 11.2685 285.17 -29.2023 -34.4218 -21.1196 -1196.14 ENERGY: 3254500 6458.6756 12371.8632 4910.8747 239.0978 -113320.8355 989.1189 1.4882 0.0000 34948.6266 -53401.0904 306.1981 -88349.7170 -53214.4970 309.0038 -12365.3786 -22.3447 456042.0674 5.4875 7.8429 SMD 3254600 -13.8132 -2.68466 -27.0018 0 0 -57.7356 PRESSURE: 3254600 -11515.3 -284.489 -6.05571 -284.489 -12401.2 -408.264 4.25658 -406.176 -13965.6 GPRESSURE: 3254600 828.731 -194.006 49.947 -339.987 271.915 -49.2238 -14.0436 -227.73 -1330.11 PRESSAVG: 3254600 877.532 41.0064 4.23878 41.0064 453.359 -56.8756 12.1624 -52.841 -1262.65 GPRESSAVG: 3254600 867.637 38.4178 -1.21792 40.9368 452.412 -53.0274 10.2438 -57.9267 -1261.23 ENERGY: 3254600 6455.4079 12141.9282 4955.0861 257.4264 -113550.0751 1252.8713 1.8654 0.0000 35138.1880 -53347.3018 307.8589 -88485.4897 -53163.3933 308.8159 -12627.3717 -76.4895 455495.4714 22.7468 19.6048 SMD 3254700 -13.7804 -2.86646 -27.0764 0 0 -32.1597 PRESSURE: 3254700 -11697.2 486.406 -15.2051 486.406 -11906.4 -246.894 -12.9627 -251.016 -13884.9 GPRESSURE: 3254700 630.869 -31.6174 -28.0607 346.187 389.594 -191.345 87.2078 -190.797 -1477.63 PRESSAVG: 3254700 799.263 94.4205 28.4981 94.4205 410.439 -62.931 34.6334 -64.0862 -1271.96 GPRESSAVG: 3254700 807.342 92.0642 22.2185 86.4654 403.893 -68.9693 28.3224 -57.3432 -1280.68 ENERGY: 3254700 6437.7429 12142.0185 4884.4334 252.7044 -113434.5595 1084.7146 1.0590 0.0000 35295.9988 -53335.8880 309.2416 -88631.8867 -53155.1290 308.7001 -12496.1392 -152.3882 455807.4345 -20.7515 -23.1473 SMD 3254800 -13.5838 -2.94083 -27.1821 0 -0 4.20086 PRESSURE: 3254800 -11377.3 48.7007 238.672 48.7007 -11949.9 24.2943 235.521 15.5242 -13274 GPRESSURE: 3254800 853.084 90.2024 159.151 230.924 378.138 -43.8667 166.298 -29.4003 -796.225 PRESSAVG: 3254800 874.544 117.049 75.6602 117.049 293.892 -3.40959 75.5284 -9.32057 -1093.28 GPRESSAVG: 3254800 872.262 114 70.6386 121.451 302.476 -2.15806 74.8297 -14.371 -1100 ENERGY: 3254800 6426.7805 12123.8282 4977.9508 260.9750 -113494.8558 1256.5086 0.6578 0.0000 35022.1981 -53425.9568 306.8427 -88448.1549 -53242.9326 307.9301 -12200.4002 144.9991 454581.6853 25.0519 24.9122 SMD 3254900 -13.3752 -2.60806 -27.2129 0 -0 14.5639 PRESSURE: 3254900 -11072.9 -118.664 190.373 -118.664 -11645.7 -66.0532 183.203 -78.3089 -12606.9 GPRESSURE: 3254900 884.66 134.537 143.523 55.8189 652.552 -56.6897 237.928 -19.8578 -547.431 PRESSAVG: 3254900 734.347 116.532 95.561 116.532 313.695 -93.9699 91.4967 -103.723 -1088.8 GPRESSAVG: 3254900 720.108 128.882 104.081 114.503 310.793 -93.6938 96.2401 -96.9737 -1078.48 ENERGY: 3254900 6378.7683 12140.3266 4991.9884 240.2063 -113350.6763 1104.1545 1.9750 0.0000 35113.1665 -53380.0908 307.6397 -88493.2573 -53190.8386 308.0923 -11775.1549 329.9269 454702.8011 -13.5853 -15.8600 SMD 3255000 -13.4347 -2.36251 -27.0664 0 0 -36.6707 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3255000 -11241.1 28.1336 293.693 28.1336 -12264.2 -12.0441 286.536 -11.7735 -13330.4 GPRESSURE: 3255000 780.798 83.014 118.449 62.3777 223.655 170.067 66.8627 -33.623 -1183.07 PRESSAVG: 3255000 681.87 52.2908 -1.33305 52.2908 294.514 -102.606 -9.61454 -107.53 -1017.83 GPRESSAVG: 3255000 697.6 39.9566 0.7654 55.6844 295.354 -98.1009 -10.7959 -108.519 -1020.18 TIMING: 3255000 CPU: 45795, 0.0229486/step Wall: 45795, 0.0229486/step, 25.524 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3255000 6464.8710 12171.7419 4951.4027 259.7900 -113683.5680 1227.7786 2.9272 0.0000 35219.1834 -53385.8731 308.5686 -88605.0566 -53192.5878 308.7069 -12278.5303 -59.5375 453387.2913 -13.8163 -9.0744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3255000 WRITING COORDINATES TO DCD FILE AT STEP 3255000 WRITING COORDINATES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART VELOCITIES SMD 3255100 -13.3705 -1.81056 -26.7391 0 0 -150.741 PRESSURE: 3255100 -11081.2 250.369 227.703 250.369 -12473.9 -202.387 225.47 -207.495 -13403.1 GPRESSURE: 3255100 996.78 200.313 163.087 92.4377 220.599 -136.391 313.442 -93.6799 -1030.95 PRESSAVG: 3255100 884.308 165.765 59.8194 165.765 248.951 58.0829 55.7408 55.2763 -1138.29 GPRESSAVG: 3255100 885.147 170.248 57.6561 159.443 254.345 50.7706 52.1293 52.7637 -1131.95 ENERGY: 3255100 6369.7013 12263.9746 4982.3528 247.6032 -113459.5295 995.1782 2.2202 0.0000 35223.0942 -53375.4050 308.6028 -88598.4992 -53191.2777 309.0901 -12319.3923 62.1421 453849.7028 -1.6756 2.5130 SMD 3255200 -13.4104 -1.27615 -26.689 0 0 -168.483 PRESSURE: 3255200 -11556.5 26.2618 -97.0145 26.2618 -12025.8 145.302 -94.9196 140.254 -13448.6 GPRESSURE: 3255200 924.785 70.9078 107.27 58.5908 528.956 179.866 103.837 209.55 -1134.6 PRESSAVG: 3255200 807.338 -47.8656 7.88736 -47.8656 390.122 43.7532 7.66419 40.6321 -1184.28 GPRESSAVG: 3255200 811.791 -41.2678 7.16608 -48.5493 381.405 50.5676 12.2902 44.1686 -1186.94 ENERGY: 3255200 6467.5188 12295.8328 5008.7599 245.9911 -113437.0729 1059.8698 0.9767 0.0000 34912.7096 -53445.4143 305.8834 -88358.1239 -53263.3069 307.5537 -12343.6238 106.3799 453982.7579 4.3923 2.0842 LDB: ============= START OF LOAD BALANCING ============== 45807.2 LDB: ============== END OF LOAD BALANCING =============== 45807.2 SMD 3255300 -13.3174 -1.19868 -26.8233 0 0 -122.162 PRESSURE: 3255300 -11697.6 455.394 -214.72 455.394 -12277.5 46.2518 -205.614 41.9729 -13350.2 GPRESSURE: 3255300 518.465 222.52 0.546956 209.451 276.013 13.7866 -48.9472 -36.7298 -1240.23 PRESSAVG: 3255300 835.055 -37.7759 78.9232 -37.7759 196.737 21.9992 84.9326 15.7806 -1099.56 GPRESSAVG: 3255300 831.291 -45.4028 78.1771 -34.0519 189.867 9.39679 76.1823 10.336 -1098.52 ENERGY: 3255300 6431.9865 12158.3406 4946.0993 236.0103 -113578.3207 1314.6982 1.8917 0.0000 35076.1951 -53413.0989 307.3158 -88489.2941 -53230.0308 307.9895 -12441.7519 -148.5837 454904.0669 -22.5886 -25.7860 LDB: ============= START OF LOAD BALANCING ============== 45809.5 LDB: TIME 45809.5 LOAD: AVG 1.51374 MAX 1.5558 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23047 LDB: TIME 45809.5 LOAD: AVG 1.51374 MAX 1.5558 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23047 LDB: ============== END OF LOAD BALANCING =============== 45809.5 SMD 3255400 -13.3522 -1.3031 -26.8961 0 0 -97.2235 PRESSURE: 3255400 -11827.4 527.517 -58.2801 527.517 -12463.9 -76.4233 -53.2781 -79.7646 -13566.9 GPRESSURE: 3255400 534.745 161.402 -198.714 315.899 3.5598 -79.0659 -119.602 12.4372 -1337.05 PRESSAVG: 3255400 815.426 74.3975 63.1929 74.3975 257.615 -28.0158 70.9073 -35.0167 -1010.02 GPRESSAVG: 3255400 817.311 70.7567 54.814 70.4882 261.085 -22.0568 70.4787 -38.2292 -1013.78 ENERGY: 3255400 6480.0756 12128.2549 4991.0200 229.2013 -113866.6227 1374.1282 1.0745 0.0000 35230.8033 -53432.0649 308.6704 -88662.8682 -53248.8407 308.5910 -12619.4292 -266.2469 454191.2643 21.0079 21.5398 SMD 3255500 -12.977 -1.05942 -27.0484 0 0 -44.6628 PRESSURE: 3255500 -12146.9 228.731 745.11 228.731 -12485.5 66.3062 750.962 68.6785 -13829 GPRESSURE: 3255500 234.348 -89.1074 521.526 -110.586 -286.354 -164.028 498.236 -62.3347 -1601.66 PRESSAVG: 3255500 793.188 128.247 88.4312 128.247 313.077 30.3006 94.1132 30.512 -1128.92 GPRESSAVG: 3255500 790.265 132.455 98.7741 129.246 320.315 37.4011 97.3514 35.831 -1122.57 ENERGY: 3255500 6516.8345 12225.5648 4969.8427 237.9542 -113498.6665 994.9656 1.1728 0.0000 35043.7301 -53508.6018 307.0314 -88552.3319 -53330.2912 308.6187 -12820.4419 -551.2227 455438.6478 -7.5523 -3.9976 SMD 3255600 -12.9027 -1.08603 -26.9863 0 0 -66.6127 PRESSURE: 3255600 -11177.4 165.893 180.483 165.893 -11808.4 -236.856 179.828 -234.852 -12970 GPRESSURE: 3255600 1226.29 58.2023 41.8928 155.064 476.392 -216.139 -12.2205 -149.952 -886.994 PRESSAVG: 3255600 804.479 -35.9274 168.74 -35.9274 381.514 37.0217 173.81 28.0067 -1170.34 GPRESSAVG: 3255600 802.238 -42.7432 166.869 -28.7173 375.735 45.8344 171.716 24.2154 -1175.95 ENERGY: 3255600 6379.0244 12211.3566 4945.4757 238.3193 -113733.9497 1177.3300 0.5975 0.0000 35216.4893 -53565.3569 308.5450 -88781.8462 -53375.8002 308.2734 -11985.2654 271.8955 454755.4685 5.2176 0.6735 SMD 3255700 -13.2722 -1.1028 -26.6932 0 0 -168.776 PRESSURE: 3255700 -11441 189.393 219.936 189.393 -12607.6 118.663 224.198 111.532 -13712.3 GPRESSURE: 3255700 695.082 292.801 100.545 99.4331 -21.6885 37.8232 318.52 47.1451 -1342.38 PRESSAVG: 3255700 868.314 103.646 165.921 103.646 227.331 -35.2861 167.316 -32.6087 -1189.8 GPRESSAVG: 3255700 868.262 98.4865 156.589 102.375 230.75 -49.1572 179.061 -15.8642 -1181.87 ENERGY: 3255700 6427.6478 12130.5703 4961.0995 239.3146 -113693.0086 1189.1610 0.7652 0.0000 35134.5112 -53609.9389 307.8267 -88744.4501 -53422.3915 307.5050 -12586.9926 -222.9948 454995.7750 -31.3861 -27.6192 SMD 3255800 -13.2589 -1.57982 -26.5123 0 0 -231.966 PRESSURE: 3255800 -10904.3 307.528 275.671 307.528 -11964.7 372.527 272.074 373.782 -13003.6 GPRESSURE: 3255800 1130.95 344.308 333.316 233.31 356.234 199.492 224.622 261.125 -503.505 PRESSAVG: 3255800 866.786 63.7792 77.3815 63.7792 237.936 76.5571 76.0796 77.6818 -1093.9 GPRESSAVG: 3255800 866.206 78.7804 96.2693 69.133 241.332 78.8885 62.7123 67.7201 -1098.87 ENERGY: 3255800 6456.3050 12174.5461 4977.5248 253.3617 -113759.6473 1422.3087 0.9744 0.0000 34911.1831 -53563.4436 305.8701 -88474.6267 -53382.3252 307.6924 -11957.5130 327.8917 454274.6784 3.6074 2.8904 SMD 3255900 -13.213 -1.12244 -26.8378 0 0 -119.226 PRESSURE: 3255900 -11198.2 80.9823 215.89 80.9823 -12134.3 -21.6246 217.533 -32.5245 -12646.4 GPRESSURE: 3255900 1015.57 -95.4758 271.1 9.50848 321.767 -157.425 112.592 -179.685 -543.033 PRESSAVG: 3255900 877.097 48.2007 137.82 48.2007 235.422 47.6926 138.459 44.6306 -1134.85 GPRESSAVG: 3255900 883.992 38.9028 131.217 45.903 224.217 42.0443 142.302 38.9493 -1132.25 ENERGY: 3255900 6461.3776 12068.2936 4893.0619 240.6489 -113775.1025 1294.5631 0.6965 0.0000 35254.2510 -53562.2099 308.8758 -88816.4610 -53376.7030 308.0282 -11992.9441 264.7694 454001.4062 -7.4424 -8.0148 SMD 3256000 -13.5315 -1.17406 -26.9325 0 0 -86.6784 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3256000 -11204.2 7.04032 178.965 7.04032 -11072.5 108.871 182.32 80.0559 -13596.6 GPRESSURE: 3256000 734.522 205.583 9.23059 79.275 716.009 35.8134 83.3443 5.48623 -1327.28 PRESSAVG: 3256000 774.673 48.0279 54.8173 48.0279 298.876 62.4031 56.5909 43.1059 -1008.33 GPRESSAVG: 3256000 771.267 49.644 50.7207 43.0551 305.743 64.4838 51.977 54.0039 -1008.17 TIMING: 3256000 CPU: 45818, 0.0229378/step Wall: 45818, 0.0229378/step, 25.5056 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3256000 6400.7731 12090.9570 4929.6884 245.2651 -113560.4586 1205.1316 0.9558 0.0000 35140.1246 -53547.5630 307.8759 -88687.6876 -53365.4138 308.2415 -11957.7650 41.0827 454712.2618 21.7407 22.9478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3256000 WRITING COORDINATES TO DCD FILE AT STEP 3256000 WRITING COORDINATES TO RESTART FILE AT STEP 3256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3256000 FINISHED WRITING RESTART VELOCITIES SMD 3256100 -13.3448 -1.3721 -26.8086 0 0 -130.062 PRESSURE: 3256100 -11629.6 -268.652 -115.701 -268.652 -11623.2 493.899 -125.758 493.134 -13770.5 GPRESSURE: 3256100 571.639 -158.632 -110.672 -219.249 448.01 316.645 32.3392 456.196 -1278.88 PRESSAVG: 3256100 726.701 -44.7922 103.048 -44.7922 395.36 69.8998 93.7331 66.7426 -1157.8 GPRESSAVG: 3256100 736.814 -48.1087 111.256 -34.8069 394.211 82.6849 100.679 57.7974 -1159.82 ENERGY: 3256100 6498.4647 12157.8473 4899.1750 242.3694 -113772.8287 1292.9085 1.3084 0.0000 35098.7639 -53581.9916 307.5135 -88680.7555 -53400.6681 307.9130 -12341.1123 -86.4108 453784.6145 -11.9119 -9.5981 SMD 3256200 -13.4979 -1.18106 -26.9786 0 0 -71.3412 PRESSURE: 3256200 -11717 56.2859 -139.874 56.2859 -12328 222.059 -140.358 192.204 -13405.7 GPRESSURE: 3256200 543.973 -39.488 -48.2188 -65.3622 213.008 213.798 111.371 45.1909 -1152.34 PRESSAVG: 3256200 768.425 -50.069 119.044 -50.069 426.593 159.89 111.126 150.346 -1181.76 GPRESSAVG: 3256200 756.204 -52.3227 106.42 -66.6918 428.996 150.022 109.026 155.145 -1185.19 ENERGY: 3256200 6510.4572 12224.3831 4954.0162 240.0764 -113221.5215 852.4849 2.1097 0.0000 34985.3960 -53452.5980 306.5203 -88437.9940 -53270.7816 308.7563 -12483.5675 -131.7859 454491.8053 4.4208 0.0045 SMD 3256300 -13.4499 -1.46839 -26.8055 0 0 -131.821 PRESSURE: 3256300 -11017.9 -163.452 -47.2081 -163.452 -11440.8 242.866 -55.1038 244.72 -13124.3 GPRESSURE: 3256300 1354.38 -48.1735 -17.1615 -142.204 921.924 258.552 50.8751 288.809 -839.35 PRESSAVG: 3256300 707.293 -21.7491 -3.04801 -21.7491 363.464 267.205 -11.5784 262.138 -1148.96 GPRESSAVG: 3256300 712.451 -5.86087 15.5884 -25.5904 363.491 266.977 -17.6992 246.933 -1148.2 ENERGY: 3256300 6392.3438 12154.7457 4960.5946 242.1294 -113767.2748 1351.6289 1.8175 0.0000 35183.1334 -53480.8813 308.2527 -88664.0148 -53298.4099 308.0370 -11861.0240 478.9852 452863.6036 -26.0680 -24.0849 SMD 3256400 -13.6661 -1.44498 -26.751 0 0 -151.121 PRESSURE: 3256400 -12018.5 -166.748 -22.4316 -166.748 -12036.4 23.4044 -22.9225 30.1104 -13865 GPRESSURE: 3256400 251.25 -198.226 84.6285 -304.092 278.425 66.516 143.863 118.352 -1557.58 PRESSAVG: 3256400 746.937 -83.164 102.592 -83.164 445.129 97.8711 97.821 100.313 -1139.31 GPRESSAVG: 3256400 752.841 -100.517 86.087 -72.593 442.563 94.0905 119.721 118.543 -1134.79 ENERGY: 3256400 6468.7109 12252.5044 4874.0705 234.1305 -113340.8021 1022.1798 1.4912 0.0000 35124.3508 -53363.3639 307.7377 -88487.7147 -53177.5776 309.2406 -12639.9668 -342.6339 454472.6520 17.5869 20.2036 SMD 3256500 -13.3967 -1.36146 -26.8734 0 0 -108.951 PRESSURE: 3256500 -12091.6 -12.6906 371.207 -12.6906 -12167.5 324.761 366.893 335.002 -13475.4 GPRESSURE: 3256500 619.108 7.24213 272.375 -24.5387 299.045 139.781 186.747 306.974 -1146.56 PRESSAVG: 3256500 766.43 -78.8167 55.9452 -78.8167 354.726 124.501 52.6319 132.931 -1071.22 GPRESSAVG: 3256500 760.615 -62.0906 56.01 -91.7492 353.874 122.756 35.858 122.761 -1071.7 ENERGY: 3256500 6472.3810 12236.9416 4924.3345 241.5683 -113408.3510 1029.1927 1.8227 0.0000 35101.2654 -53400.8449 307.5355 -88502.1103 -53215.6586 308.0266 -12578.1399 -76.1343 454007.8127 16.6449 14.2637 SMD 3256600 -13.3146 -1.49695 -26.693 0 0 -171.974 PRESSURE: 3256600 -11235.7 -7.43293 239.31 -7.43293 -11895.2 286.189 234.865 301.263 -13314.3 GPRESSURE: 3256600 1100.43 10.5594 15.5732 86.2732 305.191 26.128 120.735 -29.1509 -1050.26 PRESSAVG: 3256600 802.984 -97.0967 185.756 -97.0967 378.934 133.725 188.887 138.852 -1116.33 GPRESSAVG: 3256600 804.774 -106.143 197 -90.0767 378.5 138.271 191.677 145.704 -1120.16 ENERGY: 3256600 6427.7781 12212.0828 4951.2887 234.3089 -113676.8636 1297.3943 2.1019 0.0000 35235.9203 -53315.9885 308.7152 -88551.9088 -53135.1882 309.2223 -12148.4154 118.4528 453999.3868 21.8642 21.0371 SMD 3256700 -13.565 -1.89129 -26.6395 0 0 -190.902 PRESSURE: 3256700 -11694.6 -77.9246 -131.589 -77.9246 -11239.6 346.904 -137.469 357.672 -13781.5 GPRESSURE: 3256700 661.362 211.462 -145.461 72.9699 676.773 243.599 -83.7467 161.099 -1335.63 PRESSAVG: 3256700 831.935 9.71818 56.526 9.71818 421.757 116.895 51.7286 130.797 -1202.83 GPRESSAVG: 3256700 821.648 12.5949 49.7084 26.0566 421.8 122.481 46.5425 125.029 -1201.69 ENERGY: 3256700 6546.3401 12313.2894 4908.7603 248.5585 -113689.7374 1328.2935 2.4595 0.0000 35052.3881 -53289.6480 307.1072 -88342.0361 -53105.7743 309.0021 -12238.5453 0.8343 454957.5504 16.9554 13.9208 SMD 3256800 -13.299 -1.57263 -26.767 0 0 -146.947 PRESSURE: 3256800 -11668.5 -196.452 353.706 -196.452 -11925.9 368.431 351.374 376.364 -13780.2 GPRESSURE: 3256800 653.115 -43.89 267.429 -106.869 13.6622 115.982 220.591 220.972 -1575.73 PRESSAVG: 3256800 687.831 -83.9979 214.352 -83.9979 466.462 205.005 209.357 211.301 -1171.35 GPRESSAVG: 3256800 686.494 -85.9064 204.311 -93.6249 461.273 198.793 216.971 215.228 -1168.95 ENERGY: 3256800 6466.6469 12192.9899 4932.5750 250.3060 -113480.9732 1174.5857 1.8614 0.0000 35173.8876 -53288.1207 308.1717 -88462.0083 -53104.0990 309.0171 -12458.1866 -302.9851 455479.5208 -5.6864 -7.0614 SMD 3256900 -13.213 -1.42322 -26.5128 0 0 -235.591 PRESSURE: 3256900 -11936.4 -394.946 -118.927 -394.946 -11469.9 363.339 -118.772 372.867 -12889.4 GPRESSURE: 3256900 404.848 -268.286 132.361 -278.665 434.262 56.246 -12.1418 249.057 -841.407 PRESSAVG: 3256900 627.906 -81.3157 197.103 -81.3157 424.155 83.8989 198.346 92.4754 -1042.8 GPRESSAVG: 3256900 624.874 -75.1632 206.405 -80.5502 430.755 86.0485 207.073 91.0876 -1045.93 ENERGY: 3256900 6408.2775 12332.8389 4975.7611 233.1331 -113682.8008 1378.7320 1.1632 0.0000 35078.2409 -53274.6541 307.3337 -88352.8951 -53085.6204 308.4543 -12098.5607 -0.7658 455436.6427 3.0887 3.2339 SMD 3257000 -13.3619 -1.85304 -26.1919 0 0 -347.418 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3257000 -11708 266.856 127.798 266.856 -11545 370.349 131.268 379.028 -13420.3 GPRESSURE: 3257000 529.667 137.748 266.041 93.1924 582.37 119.032 88.2599 171.635 -1171.77 PRESSAVG: 3257000 674.24 -135.106 61.6477 -135.106 469.77 176.288 63.1081 184.036 -1090.28 GPRESSAVG: 3257000 682.593 -138.736 67.0394 -132.603 472.362 183.314 41.428 173.95 -1095.88 TIMING: 3257000 CPU: 45840.9, 0.0229284/step Wall: 45840.9, 0.0229284/step, 25.4887 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3257000 6485.0622 12218.8629 4967.2068 257.3485 -113881.1247 1462.9854 0.8781 0.0000 35178.9800 -53309.8007 308.2163 -88488.7806 -53122.6666 309.0087 -12224.4585 -19.9111 454740.6301 17.9098 19.6924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3257000 WRITING COORDINATES TO DCD FILE AT STEP 3257000 WRITING COORDINATES TO RESTART FILE AT STEP 3257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3257000 FINISHED WRITING RESTART VELOCITIES SMD 3257100 -13.3067 -1.6105 -26.4371 0 0 -262.587 PRESSURE: 3257100 -11231.2 8.14506 82.9599 8.14506 -11816 4.8124 86.2438 6.71547 -12869.6 GPRESSURE: 3257100 651.946 -17.2325 169.005 -61.1065 477.928 36.2308 52.104 -22.5222 -992.123 PRESSAVG: 3257100 708.682 27.9776 130.068 27.9776 468.181 171.489 132.495 173.719 -1174.24 GPRESSAVG: 3257100 700.454 26.5558 127.136 31.7476 467.434 169.705 132.912 184.968 -1173.05 ENERGY: 3257100 6488.2399 12113.9677 4946.5458 240.7324 -113682.4285 1316.4493 1.2062 0.0000 35227.5580 -53347.7292 308.6420 -88575.2871 -53155.0626 308.7177 -11972.2525 45.9169 454920.1933 0.8744 -1.7193 SMD 3257200 -13.4699 -1.27044 -26.7837 0 0 -142.54 PRESSURE: 3257200 -11192.5 -294.712 293.8 -294.712 -12129.2 127.519 294.923 126.087 -13334.4 GPRESSURE: 3257200 820.682 -207.211 209.257 -268.968 -71.8625 143.564 266.643 137.291 -1205.46 PRESSAVG: 3257200 792.189 -0.943675 118.122 -0.943675 461.462 44.1056 118.427 49.7333 -1240.02 GPRESSAVG: 3257200 799.882 9.0175 105.704 -15.8926 456.722 45.4175 139.595 55.444 -1235.56 ENERGY: 3257200 6443.0051 12377.7402 5018.9335 259.4889 -113663.2498 1089.4346 1.2598 0.0000 35201.6706 -53271.7171 308.4151 -88473.3877 -53089.7742 308.9327 -12218.6855 -152.2133 455395.5116 4.5432 7.0159 SMD 3257300 -13.1575 -1.51801 -26.6793 0 0 -179.164 PRESSURE: 3257300 -11541.9 -27.61 233.101 -27.61 -11633.7 486.179 230.919 496.152 -13446 GPRESSURE: 3257300 872.251 -0.764502 -53.1527 -24.8556 707.153 490.61 16.0512 265.779 -1180.12 PRESSAVG: 3257300 849.862 34.7808 169.818 34.7808 441.868 92.632 170.19 99.2642 -1261.14 GPRESSAVG: 3257300 863.24 24.2413 178.325 42.687 440.877 89.8176 162.177 98.7104 -1258.71 ENERGY: 3257300 6414.8518 12154.3506 4966.2562 251.9583 -113953.0412 1435.5377 1.4807 0.0000 35404.9079 -53323.6981 310.1958 -88728.6060 -53129.9144 309.6881 -12207.1901 133.0960 454871.2256 10.1955 15.1343 SMD 3257400 -13.4806 -1.21529 -26.517 0 0 -235.875 PRESSURE: 3257400 -11604.6 -194.537 262.433 -194.537 -11180.1 411.758 272.696 395.685 -13429.3 GPRESSURE: 3257400 485.31 -62.4492 19.8604 104.713 1065.2 179.704 156.066 289.454 -1024.19 PRESSAVG: 3257400 736.992 26.2331 155.343 26.2331 505.584 128.395 153.892 136.608 -1229.97 GPRESSAVG: 3257400 729.169 37.2372 165.759 33.1238 499.838 118.994 140.83 137.009 -1224.08 ENERGY: 3257400 6440.9013 12236.5859 4927.6215 259.5361 -113735.0748 1242.2769 1.4326 0.0000 35114.3728 -53512.3477 307.6503 -88626.7205 -53329.4100 308.9595 -12071.3565 175.4387 454348.3617 4.2010 1.6429 SMD 3257500 -13.3218 -1.58013 -26.5972 0 0 -208.357 PRESSURE: 3257500 -12246.1 91.8081 269.863 91.8081 -12382.4 399.535 257.841 411.493 -13756.4 GPRESSURE: 3257500 229.006 280.266 155.148 213.93 -139.272 245.183 61.8481 518.951 -1600.31 PRESSAVG: 3257500 819.274 161.818 90.0911 161.818 403.078 128.454 89.6776 125.063 -1227.99 GPRESSAVG: 3257500 819.554 152.174 79.5305 147.513 417.637 144.663 103.314 111.989 -1237.02 ENERGY: 3257500 6406.7188 12165.5208 4925.5297 241.4669 -113369.2132 1054.4751 1.6370 0.0000 35088.0474 -53485.8174 307.4196 -88573.8648 -53300.0279 308.2145 -12794.9771 -503.5253 455165.4664 -1.8779 0.0566 SMD 3257600 -13.4127 -1.41735 -26.5366 0 0 -229.765 PRESSURE: 3257600 -11523.9 -439.519 252.171 -439.519 -11752.6 -11.1204 245.071 1.12787 -13376.1 GPRESSURE: 3257600 935.055 -167.127 -99.6004 -246.792 401.025 104.178 -30.4118 -16.3113 -938.23 PRESSAVG: 3257600 765.759 63.6993 188.361 63.6993 371.656 91.0356 178.611 103.187 -1104.16 GPRESSAVG: 3257600 762.55 65.7154 192.482 68.0067 362.508 83.8133 177.327 107.401 -1102.28 ENERGY: 3257600 6363.6459 12156.3563 4927.4989 246.3291 -113578.0277 1187.5526 1.2232 0.0000 35189.0483 -53506.3734 308.3046 -88695.4217 -53320.9306 307.6319 -12217.5174 132.6164 455009.8932 11.0861 7.5934 SMD 3257700 -13.144 -1.90929 -26.7907 0 0 -141.837 PRESSURE: 3257700 -11797.5 -167.083 466.648 -167.083 -12273.9 342.042 464.088 366.53 -13858.6 GPRESSURE: 3257700 685.478 78.9327 280.693 -87.9933 362.178 96.7126 310.822 178.417 -1445.44 PRESSAVG: 3257700 732.266 118.798 223.404 118.798 376.949 14.4503 218.318 32.8558 -1128.08 GPRESSAVG: 3257700 732.899 123.099 220.208 117.141 379.419 11.4523 216.486 36.1455 -1127.84 ENERGY: 3257700 6546.9245 12138.1570 5011.1273 237.6472 -113985.9154 1362.0511 1.6771 0.0000 35098.2688 -53590.0623 307.5092 -88688.3311 -53409.5107 308.3740 -12643.3211 -132.5939 454599.4641 -6.2879 -5.1747 SMD 3257800 -13.3546 -1.49401 -26.7851 0 0 -144.139 PRESSURE: 3257800 -11224.9 -108.879 276.575 -108.879 -11697.9 251.921 273.876 276.111 -12827.3 GPRESSURE: 3257800 1112.62 205.374 281.131 -81.2908 674.669 152.036 222.657 145.744 -623.582 PRESSAVG: 3257800 752.828 62.7377 257.395 62.7377 210.831 69.8529 256.412 95.9195 -975.714 GPRESSAVG: 3257800 749.394 57.7234 266.581 66.6995 214.741 75.2249 259.02 86.9226 -983.351 ENERGY: 3257800 6424.2842 12101.5256 4967.5950 253.5079 -113674.1671 1297.1821 2.0823 0.0000 35091.0358 -53536.9543 307.4458 -88627.9900 -53348.9151 308.0520 -11916.7037 387.9031 455408.6823 -4.0183 -6.4049 SMD 3257900 -12.9681 -1.4204 -27.0352 0 0 -57.596 PRESSURE: 3257900 -11474.2 45.9656 163.693 45.9656 -12050.6 288.57 154.503 323.267 -13545.6 GPRESSURE: 3257900 756.712 173.723 182.874 -8.12282 389.925 33.5699 144.406 26.3545 -1323.71 PRESSAVG: 3257900 681.234 142.459 182.356 142.459 342.106 78.1296 177.743 108.426 -944.102 GPRESSAVG: 3257900 687.011 143.605 180.204 151.309 332.887 72.6129 179.431 113.597 -941.379 ENERGY: 3257900 6360.3276 12128.7010 4896.2668 236.3019 -113690.2059 1377.4404 3.9683 0.0000 35204.0172 -53483.1826 308.4357 -88687.1998 -53286.4490 308.5144 -12356.8095 -59.0250 455938.1652 26.4127 26.1732 SMD 3258000 -13.1776 -1.48736 -26.5458 0 0 -227.956 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3258000 -11923.4 -67.3545 300.849 -67.3545 -12084.7 418.416 296.609 439.012 -13848.6 GPRESSURE: 3258000 347.109 43.5587 74.2559 116.312 229.64 73.1651 82.5694 282.679 -1647 PRESSAVG: 3258000 829.641 70.2803 148.545 70.2803 367.589 127.032 139.52 152.936 -1154.92 GPRESSAVG: 3258000 824.447 62.4258 147.006 68.112 362.324 129.223 140.427 154.959 -1145.88 TIMING: 3258000 CPU: 45863.9, 0.0229412/step Wall: 45863.9, 0.0229412/step, 25.4966 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3258000 6537.1176 12218.5789 5014.6774 233.4853 -113778.0754 1276.4511 2.6930 0.0000 35152.0158 -53343.0563 307.9801 -88495.0721 -53153.9129 308.6742 -12618.8819 -356.7512 454887.2217 14.1040 13.6284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3258000 WRITING COORDINATES TO DCD FILE AT STEP 3258000 WRITING COORDINATES TO RESTART FILE AT STEP 3258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3258000 FINISHED WRITING RESTART VELOCITIES SMD 3258100 -12.9817 -1.43607 -26.8683 0 0 -116.286 PRESSURE: 3258100 -11044.1 260.766 100.474 260.766 -11850.3 73.21 96.1207 93.4958 -12164.9 GPRESSURE: 3258100 1091.63 85.0373 167.407 255.603 675.804 219.06 -21.417 167.808 -267.928 PRESSAVG: 3258100 788.074 41.2604 193.969 41.2604 321.956 127.25 191.562 145.72 -1059.38 GPRESSAVG: 3258100 784.526 49.8611 190.268 31.7897 330.577 131.572 200.316 148.044 -1064.44 ENERGY: 3258100 6451.4973 12167.2285 4974.3067 252.0634 -113668.6683 1285.4345 1.7184 0.0000 35291.3379 -53245.0815 309.2008 -88536.4194 -53061.6602 309.8738 -11686.4592 499.8349 454747.2583 16.8841 16.8864 SMD 3258200 -13.1388 -1.37211 -27.1547 0 0 -17.1199 PRESSURE: 3258200 -11593.9 -5.59555 461.152 -5.59555 -12501.4 375.75 455.84 398.755 -13506.2 GPRESSURE: 3258200 500.666 36.0399 472.995 -107.159 -254.002 379.718 323.384 238.958 -1233.99 PRESSAVG: 3258200 753.47 14.8415 124.256 14.8415 227.862 146.441 117.529 167.299 -925.645 GPRESSAVG: 3258200 750.668 22.0178 124.6 13.4233 225.308 150.857 103.705 163.148 -932.032 ENERGY: 3258200 6478.0915 12203.9123 4953.2599 247.3637 -113365.5921 1067.6091 2.1779 0.0000 35273.1339 -53140.0437 309.0413 -88413.1776 -52955.4654 309.7341 -12533.8237 -329.1095 455722.2177 18.5624 14.6479 SMD 3258300 -13.2698 -1.6574 -26.6616 0 0 -188.78 PRESSURE: 3258300 -10759 375.606 104.932 375.606 -11629 -25.756 105.886 -14.7522 -12726.4 GPRESSURE: 3258300 1221.34 386.009 130.682 134.543 412.752 33.0527 48.4703 39.5288 -523.049 PRESSAVG: 3258300 866.351 62.5237 152.929 62.5237 128.132 176.655 150.966 191.77 -1024.91 GPRESSAVG: 3258300 869.139 61.8697 148.162 59.222 131.384 175.659 142.972 192.554 -1019.35 ENERGY: 3258300 6372.9160 12169.8983 4992.4482 261.5078 -113426.5493 1296.2208 1.3590 0.0000 35207.0274 -53125.1718 308.4621 -88332.1992 -52942.9641 309.4246 -11704.7988 370.3485 455546.9466 -10.1414 -6.2746 SMD 3258400 -13.1824 -1.31884 -26.7007 0 0 -175.54 PRESSURE: 3258400 -11432.2 368.572 125.901 368.572 -12673.9 381.212 127.873 386.69 -13387.8 GPRESSURE: 3258400 596.26 115.635 265.678 58.2967 -231.27 175.158 83.4806 226.289 -1322.61 PRESSAVG: 3258400 836.742 143.118 118.676 143.118 183.374 213.927 120.357 221.502 -1019.15 GPRESSAVG: 3258400 839.714 141.488 128.341 143.476 189.68 205.352 124.258 219.318 -1013.09 ENERGY: 3258400 6416.6183 12204.9594 4996.1898 256.4263 -113373.5254 1193.5156 0.7099 0.0000 35258.9867 -53046.1193 308.9173 -88305.1061 -52862.7238 309.6723 -12497.9748 -319.2067 456663.4337 0.3235 5.4346 SMD 3258500 -13.3821 -1.35078 -26.9245 0 0 -98.1521 PRESSURE: 3258500 -11565.4 39.5169 318.394 39.5169 -12117 538.965 310.597 543.183 -13424.7 GPRESSURE: 3258500 800.83 -2.66691 275.313 -110.178 305.52 423.354 309.225 418.509 -872.741 PRESSAVG: 3258500 863.742 58.5811 88.9718 58.5811 95.5175 192.173 86.6206 197.324 -958.618 GPRESSAVG: 3258500 866.673 51.6714 82.6323 62.0713 91.3785 187.561 89.5516 205.755 -956.992 ENERGY: 3258500 6481.5006 12175.7663 4957.3525 238.8167 -113577.5950 1403.5758 0.9498 0.0000 35202.9975 -53116.6358 308.4268 -88319.6332 -52941.2172 309.6177 -12369.0296 77.8697 456227.7138 0.2138 0.3531 SMD 3258600 -13.2849 -1.47211 -27.0451 0 0 -56.5795 PRESSURE: 3258600 -11753.1 -53.7383 482.452 -53.7383 -12634.8 479.763 479.532 478.772 -13099.4 GPRESSURE: 3258600 596.415 -130.615 159.281 -106.138 -211.9 253.449 260.446 280.714 -745.081 PRESSAVG: 3258600 900.839 112.48 115.963 112.48 89.2809 209.535 110.799 210.718 -1070.81 GPRESSAVG: 3258600 897.714 114.382 107.132 119.872 91.4964 218.391 102.976 211.471 -1081.77 ENERGY: 3258600 6392.9280 12185.5794 4952.3580 273.2542 -113404.9488 1195.6193 0.6030 0.0000 35247.8607 -53156.7461 308.8198 -88404.6068 -52964.3477 308.8902 -12495.7691 -120.1888 456744.8371 -26.8952 -30.8547 SMD 3258700 -13.2405 -1.20691 -26.9928 0 0 -75.096 PRESSURE: 3258700 -11304.7 25.8868 362.075 25.8868 -11533.9 282.464 355.85 291.529 -13100.2 GPRESSURE: 3258700 895.069 35.1807 239.372 231.614 718.992 -12.6507 393.924 193.18 -892.382 PRESSAVG: 3258700 865.991 35.885 30.6426 35.885 166.197 126.525 26.364 130.73 -1009.98 GPRESSAVG: 3258700 872.946 47.2689 38.5009 36.5042 157.286 129.034 32.6312 121.674 -1010.77 ENERGY: 3258700 6486.4652 12201.5769 4983.4821 245.1396 -113793.0705 1520.0761 0.6087 0.0000 35303.2450 -53052.4770 309.3051 -88355.7220 -52860.0096 309.4704 -11979.5932 240.5599 455539.2693 7.4032 6.4887 SMD 3258800 -12.9182 -1.09967 -27.077 0 0 -46.2033 PRESSURE: 3258800 -11509.4 29.675 -49.4136 29.675 -11800.3 387.292 -51.0847 394.201 -13195.7 GPRESSURE: 3258800 692.019 139.424 107.042 264.78 402.799 278.389 39.7603 202.498 -1086.93 PRESSAVG: 3258800 797.135 87.6893 145.553 87.6893 280.902 142.473 146.644 141.422 -1092.42 GPRESSAVG: 3258800 792.041 77.9955 135.2 89.5004 281.001 145.888 148.801 143.631 -1090.98 ENERGY: 3258800 6451.7560 12276.8754 4916.6405 247.8101 -113387.1584 1196.1868 0.3692 0.0000 35241.4652 -53056.0551 308.7638 -88297.5203 -52866.7222 309.6076 -12168.4684 2.6280 456011.8810 -4.7936 -5.9779 SMD 3258900 -12.5698 -1.03082 -27.2156 0 -0 1.60272 PRESSURE: 3258900 -11604.3 149.427 -68.4234 149.427 -12276.3 479.435 -75.7908 489.837 -12954.8 GPRESSURE: 3258900 559.052 33.5244 134.592 -69.8687 -279.862 440.692 36.6581 363.422 -814.826 PRESSAVG: 3258900 801.158 173.543 103.379 173.543 363.621 168.555 98.1477 176.755 -1131.35 GPRESSAVG: 3258900 799.02 165.671 118.642 167.255 363.641 156.937 100.201 181.997 -1124.64 ENERGY: 3258900 6551.3855 12182.1032 4980.0432 249.4629 -113430.6870 1073.7549 1.4275 0.0000 35327.7660 -53064.7439 309.5199 -88392.5099 -52874.2094 310.1415 -12278.4759 -178.5453 455887.6719 11.1418 12.6739 SMD 3259000 -13.1849 -1.00014 -27.2997 0 -0 30.4526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3259000 -11684.4 287.198 96.5159 287.198 -11511.9 860.136 98.1869 827.694 -12901.6 GPRESSURE: 3259000 762.234 173.853 327.415 199.722 293.353 651.498 148.018 430.096 -765.666 PRESSAVG: 3259000 720.73 84.3619 97.5477 84.3619 194.838 283.137 93.7163 276.589 -981.095 GPRESSAVG: 3259000 721.873 98.1048 94.7528 76.9678 199.78 289.569 90.7277 265.954 -982.128 TIMING: 3259000 CPU: 45886.8, 0.0229421/step Wall: 45886.8, 0.0229421/step, 25.4912 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3259000 6503.5596 12302.8087 4927.9822 247.7248 -113474.4847 1342.6566 1.3769 0.0000 35003.8771 -53144.4987 306.6822 -88148.3759 -52956.9802 308.9271 -12032.6245 96.6404 455661.4663 -21.8420 -20.1582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3259000 WRITING COORDINATES TO DCD FILE AT STEP 3259000 WRITING COORDINATES TO RESTART FILE AT STEP 3259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3259000 FINISHED WRITING RESTART VELOCITIES SMD 3259100 -13.2312 -1.75632 -26.7514 0 0 -160.347 PRESSURE: 3259100 -11363.6 43.9225 70.8729 43.9225 -11849.3 494.235 63.6808 481.977 -13103.4 GPRESSURE: 3259100 1014.56 -1.44786 73.7327 160.175 296.356 183.742 172.238 177.083 -824.651 PRESSAVG: 3259100 736.649 76.7647 24.8162 76.7647 382.641 146.682 16.4292 134.682 -1070.3 GPRESSAVG: 3259100 744.591 62.7862 18.6179 88.3224 377.491 141.392 13.2671 139.147 -1072.15 ENERGY: 3259100 6365.2605 12180.5384 4932.2421 247.9252 -113379.6803 1192.7517 1.0135 0.0000 35236.0108 -53223.9381 308.7160 -88459.9489 -53036.0953 308.7839 -12105.4280 162.0871 455493.1875 16.3287 16.6451 SMD 3259200 -12.7768 -1.55436 -26.8537 0 0 -125.176 PRESSURE: 3259200 -11579.3 -80.7646 -0.280119 -80.7646 -11928.2 449.977 2.67269 444.951 -12962.7 GPRESSURE: 3259200 752.618 -74.3613 -132.142 -4.30818 322.918 214.187 -99.5633 219.048 -1007.99 PRESSAVG: 3259200 679.67 4.77341 113.087 4.77341 288.79 156.633 110.037 144.787 -996.301 GPRESSAVG: 3259200 679.618 16.6725 114.091 -3.51798 290.407 147.645 112.418 146.624 -1000.92 ENERGY: 3259200 6369.0758 12282.1660 4879.8768 247.8093 -113317.5989 1062.7024 1.0042 0.0000 35184.9746 -53289.9899 308.2689 -88474.9645 -53097.1944 309.0127 -12156.7595 22.5165 455972.0074 -9.2801 -10.2983 LDB: ============= START OF LOAD BALANCING ============== 45899 LDB: ============== END OF LOAD BALANCING =============== 45899 SMD 3259300 -12.871 -1.32403 -26.9726 0 0 -84.2205 PRESSURE: 3259300 -11965.1 314.099 227.624 314.099 -12399.6 283.278 231.253 284.498 -13658.3 GPRESSURE: 3259300 589.998 92.7965 269.259 282.894 208.47 137.099 332.091 92.0842 -1450.65 PRESSAVG: 3259300 717.08 143.14 -5.60252 143.14 328.533 -21.9272 -1.99967 -23.935 -1060.44 GPRESSAVG: 3259300 707.731 136.816 2.45327 138.674 328.866 -5.46843 -2.71421 -18.888 -1053.78 ENERGY: 3259300 6451.5508 12127.4984 4982.5289 271.0641 -113782.2401 1437.9187 2.6684 0.0000 35236.8440 -53272.1667 308.7233 -88509.0107 -53081.9645 308.8142 -12674.3326 -217.3941 455555.1066 -4.9418 -5.7273 LDB: ============= START OF LOAD BALANCING ============== 45901.3 LDB: TIME 45901.3 LOAD: AVG 1.51094 MAX 1.55779 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22837 LDB: TIME 45901.3 LOAD: AVG 1.51094 MAX 1.55779 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22837 LDB: ============== END OF LOAD BALANCING =============== 45901.3 SMD 3259400 -12.6467 -1.58883 -26.8039 0 0 -143.158 PRESSURE: 3259400 -11591 189.449 -5.66107 189.449 -12175.9 207.029 -2.87993 208.661 -13367.9 GPRESSURE: 3259400 762.275 148.731 65.4956 132.148 216.324 139.82 -20.5904 185.716 -1245.48 PRESSAVG: 3259400 758.426 50.1434 127.614 50.1434 328.702 71.0911 130.581 75.5302 -999.839 GPRESSAVG: 3259400 762.765 48.5232 127.671 55.3121 323.166 61.1488 126.196 78.2766 -1006.38 ENERGY: 3259400 6366.5753 12151.2353 4982.0584 242.5459 -113297.8613 1102.6014 3.1749 0.0000 35204.6718 -53244.9985 308.4414 -88449.6703 -53055.7636 309.1440 -12378.2561 -88.9610 454940.0444 29.0966 26.5167 SMD 3259500 -12.4091 -1.55214 -26.6475 0 0 -197.843 PRESSURE: 3259500 -11583.8 233.427 -2.03103 233.427 -11864 -44.1315 -3.92698 -43.8004 -13090.3 GPRESSURE: 3259500 312.675 128.66 -3.30781 88.2041 334.7 216.471 17.2827 33.7539 -996.486 PRESSAVG: 3259500 705.272 107.955 64.1378 107.955 306.835 70.9391 64.2859 72.7821 -1145.51 GPRESSAVG: 3259500 698.412 110.199 51.6172 115.1 307.633 85.7381 73.5115 63.226 -1138.59 ENERGY: 3259500 6475.0668 12295.8264 4991.2324 254.9720 -113713.9031 1488.4575 2.7316 0.0000 35007.8754 -53197.7411 306.7172 -88205.6165 -53022.6344 308.7707 -12179.3801 -116.3702 455116.4518 -44.4664 -44.1822 SMD 3259600 -13.1763 -0.9943 -27.3377 0 -0 41.5781 PRESSURE: 3259600 -11199.8 -140.119 27.6075 -140.119 -11954.7 -94.1181 22.9088 -123.803 -12844.2 GPRESSURE: 3259600 891.872 123.56 -99.6342 -133.025 323.642 -48.0488 45.0624 -24.8807 -752.498 PRESSAVG: 3259600 705.302 57.7625 96.7691 57.7625 464.34 82.4821 91.5893 71.682 -1206.55 GPRESSAVG: 3259600 711.446 59.1573 115.397 53.1801 466.077 80.7353 84.0504 74.4611 -1206.47 ENERGY: 3259600 6371.7646 12257.7134 4974.3006 254.8660 -113600.7482 1145.7393 2.3336 0.0000 35454.3396 -53139.6912 310.6289 -88594.0307 -52947.5564 309.5954 -11999.5690 154.3388 455764.6454 -12.3035 -9.6504 SMD 3259700 -13.017 -1.43082 -27.252 0 -0 11.48 PRESSURE: 3259700 -11671.4 125.016 403.974 125.016 -12403.5 30.6194 393.286 26.1735 -13268.1 GPRESSURE: 3259700 690.866 61.4125 420.734 2.81723 158.378 -104.98 309.312 -1.53739 -1247.66 PRESSAVG: 3259700 753.081 123.019 53.288 123.019 338.723 -15.5258 42.967 -23.8775 -1186.89 GPRESSAVG: 3259700 760.454 114.126 37.9162 122.045 342.345 -21.475 56.7652 -25.7749 -1182.37 ENERGY: 3259700 6478.4319 12209.7933 4985.7491 257.2083 -113763.1017 1317.7126 1.2986 0.0000 35224.3498 -53288.5582 308.6138 -88512.9080 -53102.2088 309.6298 -12447.6587 -132.8041 454806.3108 -31.6947 -26.5238 SMD 3259800 -12.947 -1.56897 -27.2463 0 -0 9.12413 PRESSURE: 3259800 -12274.4 200.795 416.187 200.795 -12298.4 -320.99 413.306 -313.054 -13620.8 GPRESSURE: 3259800 193.782 21.5196 256.825 30.3981 -42.72 -404.25 265.844 25.5098 -1622.08 PRESSAVG: 3259800 894.518 97.8975 108.764 97.8975 321.115 33.4094 99.8648 32.5174 -1132.32 GPRESSAVG: 3259800 885.668 100.713 108.468 93.5682 319.719 29.0211 94.6937 21.7707 -1140.14 ENERGY: 3259800 6495.0733 12222.7366 4943.1709 253.4268 -113330.5317 1022.8471 1.7893 0.0000 35117.5553 -53273.9325 307.6782 -88391.4878 -53088.2023 309.7441 -12731.2091 -490.3407 455771.1615 27.7695 21.7498 SMD 3259900 -12.8798 -1.17829 -27.0991 0 0 -42.3306 PRESSURE: 3259900 -11245.3 266.143 383.347 266.143 -11700.8 -14.9362 377.654 -12.8336 -12924.3 GPRESSURE: 3259900 1171.8 43.0446 202.355 131.993 694.845 -22.3904 257.781 90.5933 -634.722 PRESSAVG: 3259900 717.622 69.8168 101.65 69.8168 294.144 33.3071 99.0184 38.8301 -1023.56 GPRESSAVG: 3259900 719.299 66.6341 102.564 74.0702 289.589 33.9596 84.5306 55.0422 -1021.49 ENERGY: 3259900 6477.8862 12186.1782 4916.8068 249.9443 -113575.3348 1235.5332 2.3357 0.0000 35287.0123 -53219.6381 309.1629 -88506.6504 -53034.6121 308.8133 -11956.8106 410.6415 454351.1265 -3.9317 -4.2005 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3260000 -12.8681 -0.862393 -27.2378 0 -0 5.48713 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3260000 -11865.7 700.44 236.326 700.44 -11905.7 119.057 227.221 92.5497 -13253 GPRESSURE: 3260000 684.168 155.462 123.682 336.667 398.474 76.7511 -25.585 78.7896 -1027.74 PRESSAVG: 3260000 795.955 127.415 131.507 127.415 276.572 35.4014 120.836 32.4391 -1042.87 GPRESSAVG: 3260000 800.717 130.115 129.918 132.616 280.708 35.6491 137.224 28.6063 -1046.59 TIMING: 3260000 CPU: 45909.8, 0.0230372/step Wall: 45909.8, 0.0230372/step, 25.5905 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260000 6427.2954 12291.1408 4941.1209 246.2779 -113817.4637 1376.1969 5.0630 0.0000 35319.3229 -53211.0459 309.4459 -88530.3688 -53021.5472 309.7651 -12341.4602 18.3006 454163.0142 9.8863 11.6113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3260000 WRITING COORDINATES TO DCD FILE AT STEP 3260000 WRITING COORDINATES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART VELOCITIES SMD 3260100 -12.7319 -1.09347 -27.096 0 0 -44.1113 PRESSURE: 3260100 -11199.4 -88.4884 165.348 -88.4884 -12197.4 -99.2337 150.252 -85.4991 -13243.7 GPRESSURE: 3260100 917.669 -360.05 187.04 -89.5443 149.36 1.30569 -118.816 44.0865 -857.947 PRESSAVG: 3260100 797.497 38.143 103.914 38.143 175.667 28.9267 87.4885 33.8308 -948.007 GPRESSAVG: 3260100 798.102 39.4395 115.57 28.2027 178.453 31.6606 82.4422 37.5811 -950.842 ENERGY: 3260100 6454.8800 12119.1989 4953.1956 254.4558 -113784.6476 1256.8169 3.8866 0.0000 35520.5585 -53221.6554 311.2090 -88742.2139 -53037.2078 310.0111 -12213.5258 69.6940 454633.6140 8.3855 8.5708 SMD 3260200 -13.4311 -1.60661 -27.0826 0 0 -49.1157 PRESSURE: 3260200 -11154.4 349.998 102.035 349.998 -11918.9 89.5106 98.5674 101.548 -13327.9 GPRESSURE: 3260200 891.699 314.469 31.1024 192.775 249.359 120.051 136.126 -43.9854 -898.196 PRESSAVG: 3260200 865.38 -30.1258 66.6823 -30.1258 181.052 28.1393 57.5401 42.9136 -971.671 GPRESSAVG: 3260200 858.967 -13.6271 66.0088 -30.9289 182.858 26.3122 53.7864 26.6088 -965.869 ENERGY: 3260200 6395.9647 12223.8021 4937.0295 234.1396 -113796.5838 1305.5984 1.7809 0.0000 35353.3378 -53344.9308 309.7440 -88698.2686 -53153.4601 309.7030 -12133.7327 80.9536 454074.2037 24.9202 25.3186 SMD 3260300 -13.3446 -1.32951 -26.8944 0 0 -114.861 PRESSURE: 3260300 -11955.3 -171.591 -46.207 -171.591 -12159.6 227.199 -54.5351 238.06 -14067.3 GPRESSURE: 3260300 166.715 -236.287 58.5027 -16.2625 -96.8045 133.123 -123.131 275.495 -1771.35 PRESSAVG: 3260300 698.317 84.0603 154.984 84.0603 349.467 1.60731 148.826 14.692 -1058.79 GPRESSAVG: 3260300 691.922 72.0085 143.244 96.6628 345.968 4.53363 152.669 7.82005 -1055.04 ENERGY: 3260300 6412.4242 12211.2618 4940.2710 228.7219 -113437.3830 1076.0697 2.4255 0.0000 35237.7990 -53328.4099 308.7317 -88566.2088 -53132.2872 308.8430 -12727.3868 -567.1459 456102.0653 -3.6681 -5.7165 SMD 3260400 -13.2493 -1.38792 -26.8171 0 0 -142.059 PRESSURE: 3260400 -10921.7 40.2103 152.102 40.2103 -11783.5 371.768 144.608 374.734 -12733.1 GPRESSURE: 3260400 1058.7 133.184 24.547 315.296 493.672 300.669 108.321 292.924 -610.889 PRESSAVG: 3260400 779.894 35.085 38.1153 35.085 198.328 -17.3777 26.452 -9.46688 -1017.4 GPRESSAVG: 3260400 789.234 36.9973 41.3642 23.2 202.3 -11.6718 26.352 6.36824 -1024.52 ENERGY: 3260400 6368.7796 12154.4856 4970.2896 242.8981 -113524.6274 1308.7542 1.2261 0.0000 35180.2254 -53297.9687 308.2273 -88478.1941 -53112.2101 308.4394 -11812.7577 313.8278 456529.2011 -13.0581 -10.9968 SMD 3260500 -12.9694 -1.35819 -27.0082 0 0 -76.0066 PRESSURE: 3260500 -11685.2 -544.31 -258.916 -544.31 -12333.1 275.496 -267.455 281.846 -13030 GPRESSURE: 3260500 555.114 -110.983 -197.043 -31.911 38.3771 172.763 44.7394 258.295 -965.339 PRESSAVG: 3260500 769.174 0.576112 36.3491 0.576112 225.842 81.8904 28.5054 85.0956 -941.666 GPRESSAVG: 3260500 770.681 -0.35514 45.631 13.7642 227.519 79.6136 24.8766 89.8567 -947.595 ENERGY: 3260500 6428.5811 12299.4455 5028.4811 250.0570 -113651.2322 1252.5270 1.6772 0.0000 35077.3552 -53313.1082 307.3260 -88390.4633 -53126.0615 308.3707 -12349.4475 -123.9492 456928.3605 17.7831 16.8687 SMD 3260600 -13.4265 -1.25863 -27.016 0 0 -73.6627 PRESSURE: 3260600 -11100.5 -288.478 -153.837 -288.478 -12047.6 40.8125 -156.519 43.1802 -13137.6 GPRESSURE: 3260600 1337.47 -73.2447 -94.7246 -84.2577 341.675 -86.5076 -20.4073 -101.686 -1000.92 PRESSAVG: 3260600 818.62 -7.78691 -42.3162 -7.78691 298.918 28.1165 -47.9086 33.5146 -1079.74 GPRESSAVG: 3260600 821.318 -17.1536 -43.8664 -13.9784 293.306 26.668 -49.4075 28.0017 -1075.31 ENERGY: 3260600 6421.2055 12234.1137 4898.7347 241.3492 -113782.4180 1364.3505 1.5702 0.0000 35329.4105 -53291.6836 309.5343 -88621.0941 -53102.2056 309.3918 -12095.2339 226.0724 455459.0293 12.5987 13.1052 SMD 3260700 -13.4383 -1.4113 -26.8709 0 0 -124.404 PRESSURE: 3260700 -11332.5 -407.969 -265.982 -407.969 -12096.6 -231.843 -266.06 -235.532 -13283.5 GPRESSURE: 3260700 1069.98 -157.997 -80.8494 -209.054 377.776 -141.28 84.2762 -141.774 -977.778 PRESSAVG: 3260700 716.555 -90.6776 122.354 -90.6776 350.102 -12.5595 121.728 -14.4807 -1112.53 GPRESSAVG: 3260700 707.074 -82.968 121.524 -95.1497 352.277 -11.2467 124.621 -14.7362 -1110.84 ENERGY: 3260700 6463.1434 12256.6824 4886.5107 258.4681 -113541.5632 1308.1033 1.5060 0.0000 35056.4285 -53310.7208 307.1426 -88367.1493 -53129.0073 308.7379 -12237.5348 156.6583 455668.7832 -15.2900 -17.1623 SMD 3260800 -12.9909 -1.27643 -27.1659 0 0 -22.2566 PRESSURE: 3260800 -11156.6 -87.4093 95.1349 -87.4093 -12479.9 61.361 91.7991 71.2791 -13126.8 GPRESSURE: 3260800 904.09 89.0956 102.606 -159.688 146.34 47.6947 153.141 203.941 -1194.58 PRESSAVG: 3260800 771.187 -74.6327 149.113 -74.6327 288.108 20.7108 146.561 24.6248 -1001.11 GPRESSAVG: 3260800 772.012 -78.9355 144.113 -69.8049 288.227 19.2242 150.613 16.599 -1007.78 ENERGY: 3260800 6414.3102 12258.9662 4866.7945 246.7570 -113503.6684 1279.0933 1.0351 0.0000 35153.0989 -53283.6132 307.9896 -88436.7121 -53100.0879 308.7621 -12254.4268 -48.0510 455719.4246 19.3956 17.4863 SMD 3260900 -13.1349 -1.04523 -27.1869 0 0 -15.3062 PRESSURE: 3260900 -10737.8 31.8238 192.577 31.8238 -11751.4 216.939 198.213 211.857 -12192.5 GPRESSURE: 3260900 1340.9 154.166 154.062 -110.038 736.941 -23.2506 130.882 261.459 -524.649 PRESSAVG: 3260900 820.178 -25.1911 98.5353 -25.1911 237.565 42.0747 100.942 41.192 -1041.33 GPRESSAVG: 3260900 817.909 -17.3116 86.1069 -32.6381 239.704 34.8522 96.2055 45.7112 -1043.41 ENERGY: 3260900 6320.7878 12271.2078 4988.0748 247.2095 -113812.6826 1443.7923 1.1625 0.0000 35230.9717 -53309.4761 308.6719 -88540.4478 -53120.5163 308.7115 -11560.5982 517.7315 453961.4900 5.4710 4.7326 SMD 3261000 -13.3231 -1.68278 -26.9678 0 0 -91.7748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3261000 -11315.5 -259.918 135.962 -259.918 -12356.2 -84.6772 137.498 -77.6646 -13321.3 GPRESSURE: 3261000 906.747 -128.215 -46.7567 -136.727 144.559 18.0508 108.212 -94.4332 -1443.82 PRESSAVG: 3261000 941.189 -39.1038 150.295 -39.1038 313.565 -23.135 151.913 -15.0675 -1188.62 GPRESSAVG: 3261000 950.125 -46.5023 168.297 -28.4881 309.988 -27.7868 153.875 -6.22417 -1176.43 TIMING: 3261000 CPU: 45932.8, 0.0229797/step Wall: 45932.8, 0.0229797/step, 25.5202 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3261000 6441.3383 12189.3402 4917.6720 239.3050 -113730.7786 1373.0414 1.4686 0.0000 35256.9337 -53311.6794 308.8993 -88568.6131 -53121.0336 309.2356 -12331.0272 -130.8379 454437.0596 22.0454 27.8938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3261000 WRITING COORDINATES TO DCD FILE AT STEP 3261000 WRITING COORDINATES TO RESTART FILE AT STEP 3261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3261000 FINISHED WRITING RESTART VELOCITIES SMD 3261100 -13.1085 -1.64577 -27.1063 0 0 -44.0129 PRESSURE: 3261100 -11340.7 -116.928 -34.4576 -116.928 -11859.5 290.332 -35.5103 293.15 -12798.9 GPRESSURE: 3261100 944.419 -44.3882 156.632 -175.425 292.872 145.033 -55.9675 253.481 -975.906 PRESSAVG: 3261100 898.232 -119.453 183.373 -119.453 226.339 74.4667 182.172 78.8264 -1152.03 GPRESSAVG: 3261100 895.296 -113.981 178.041 -129.156 231.417 85.6782 187.566 85.7049 -1149.68 ENERGY: 3261100 6379.9404 12192.0438 4959.9661 235.8322 -113402.1433 1095.1204 0.7866 0.0000 35210.9623 -53327.4915 308.4966 -88538.4537 -53136.9916 308.9194 -11999.6944 87.1284 455446.4114 -9.1547 -7.6545 SMD 3261200 -13.2446 -1.10316 -26.8672 0 0 -127.413 PRESSURE: 3261200 -10943.1 -106.656 -157.316 -106.656 -12046.1 -382.798 -147.231 -397.946 -13554.1 GPRESSURE: 3261200 1203.42 -5.93124 -185.424 -26.1653 111.995 -142.15 -91.4871 -40.8869 -1392.36 PRESSAVG: 3261200 885.388 -115.259 155.662 -115.259 104.926 95.7876 157.615 96.9286 -1004.67 GPRESSAVG: 3261200 882.957 -121.652 157.19 -106.525 110.076 91.0389 145.322 91.939 -1000.81 ENERGY: 3261200 6375.0232 12185.8491 4944.0334 247.4553 -113154.0224 886.2912 1.0741 0.0000 35293.1071 -53221.1891 309.2163 -88514.2962 -53025.4306 308.3248 -12181.0870 -25.6453 455310.1425 -4.7861 -2.5918 SMD 3261300 -13.2339 -1.52753 -27.0821 0 0 -53.12 PRESSURE: 3261300 -11585.8 -272.921 -105.378 -272.921 -11908.7 17.5612 -107.421 14.0669 -13478.8 GPRESSURE: 3261300 860.026 -135.037 -88.2297 -222.994 314.852 157.252 -60.6141 27.6154 -1179.17 PRESSAVG: 3261300 1002.57 -95.6651 68.6787 -95.6651 266.686 90.5197 79.7866 65.6691 -1230.82 GPRESSAVG: 3261300 1014.06 -90.6178 68.1524 -107.074 258.006 92.3247 91.0301 65.0039 -1236.14 ENERGY: 3261300 6460.0298 12193.3244 4977.8097 265.1165 -113661.2382 1233.9579 1.7311 0.0000 35347.8314 -53181.4374 309.6957 -88529.2688 -52992.2723 308.8748 -12324.4369 -1.4302 455636.6387 12.8113 11.9759 SMD 3261400 -12.8668 -1.60109 -27.2953 0 -0 20.5865 PRESSURE: 3261400 -12023.1 -556.254 116.085 -556.254 -12035.2 -140.05 110.571 -143.552 -13319.8 GPRESSURE: 3261400 625.129 -339.23 185.458 -245.406 447.075 -223.916 84.0075 -66.3419 -834.107 PRESSAVG: 3261400 749.149 -91.4635 87.6699 -91.4635 270.039 -15.972 82.098 -19.9721 -1018.14 GPRESSAVG: 3261400 748.029 -97.6391 82.4521 -97.2979 268.987 -17.2846 80.9681 -22.7245 -1018.88 ENERGY: 3261400 6551.8593 12248.8541 4901.5166 246.1311 -113800.5303 1331.5331 1.2248 0.0000 35263.1388 -53256.2726 308.9537 -88519.4114 -53071.3638 309.1737 -12459.3824 79.3659 455099.4330 0.3491 -0.6222 SMD 3261500 -13.3922 -1.50175 -27.1794 0 0 -20.0086 PRESSURE: 3261500 -11318.2 -215.284 269.384 -215.284 -12005.7 -214.177 272.731 -220.282 -13168.2 GPRESSURE: 3261500 1226.09 -211.219 231.685 -81.2576 506.059 -24.1698 117.995 -167.106 -898.371 PRESSAVG: 3261500 821.751 -117.123 172.331 -117.123 228.82 91.7657 172.533 86.9791 -1073.8 GPRESSAVG: 3261500 810.999 -108.75 168.043 -112.315 239.357 91.0805 167.022 85.2866 -1077.42 ENERGY: 3261500 6515.3004 12195.0155 4937.5441 222.6811 -113762.1097 1289.4140 1.3757 0.0000 35309.7322 -53291.0467 309.3619 -88600.7789 -53107.0685 309.4989 -12164.0366 277.9261 454506.6557 -7.7432 -9.0214 SMD 3261600 -13.0354 -1.14702 -26.9718 0 0 -92.4856 PRESSURE: 3261600 -11847.8 -219.302 -65.5024 -219.302 -12199.4 61.9496 -61.5865 51.8678 -13565 GPRESSURE: 3261600 682.432 -108.235 41.7468 -174.08 172.923 323.49 -210.982 173.688 -1465.62 PRESSAVG: 3261600 867.455 -119.983 122.243 -119.983 216.26 -1.66698 124.618 -10.4726 -1033.18 GPRESSAVG: 3261600 873.794 -124.503 131.588 -117.856 204.606 -7.28565 125.964 -12.1444 -1040 ENERGY: 3261600 6422.2010 12233.9519 4950.9970 239.3029 -113140.2484 964.8009 1.3017 0.0000 35054.6565 -53273.0365 307.1271 -88327.6930 -53091.5444 308.8003 -12537.4225 -203.4211 455214.8853 16.8441 12.8014 SMD 3261700 -13.1128 -1.21514 -27.1495 0 0 -31.0757 PRESSURE: 3261700 -11788.7 -103.745 399.804 -103.745 -12015.3 123.277 394.914 118.14 -13776.9 GPRESSURE: 3261700 735.284 -193.199 112.329 -114.84 388.405 164.163 190.829 79.1109 -1401.74 PRESSAVG: 3261700 836.682 -53.4215 132.182 -53.4215 379.862 -81.4278 133.861 -90.9673 -1171.69 GPRESSAVG: 3261700 836.531 -53.7759 125.365 -58.5861 376.325 -71.5584 136.089 -77.4755 -1169.04 ENERGY: 3261700 6416.2201 12142.8302 4971.9057 247.9684 -113720.3196 1311.6645 0.2900 0.0000 35361.8881 -53267.5529 309.8189 -88629.4409 -53075.7498 308.5815 -12526.9597 -92.6835 453696.7389 14.9497 14.6053 SMD 3261800 -12.8155 -1.53313 -26.9407 0 0 -103.987 PRESSURE: 3261800 -11027.7 46.4727 340.686 46.4727 -11746.7 -1.65445 333.484 -2.04964 -13526.7 GPRESSURE: 3261800 980.426 -23.1685 129.38 -58.0819 610.238 109.978 125.566 143.42 -1219.24 PRESSAVG: 3261800 881.051 36.9181 111.402 36.9181 310.14 138.517 105.331 137.735 -1171.9 GPRESSAVG: 3261800 881.471 32.3275 119.918 38.4385 309.434 131.956 100.798 129.861 -1164.9 ENERGY: 3261800 6430.8013 12264.4898 4942.2454 243.8487 -113703.2006 1357.5447 0.5710 0.0000 35260.0401 -53203.6596 308.9265 -88463.6996 -53016.2915 310.0240 -12100.3849 123.8070 453785.7560 6.4291 8.6692 SMD 3261900 -13.0135 -1.29568 -27.0439 0 0 -68.4788 PRESSURE: 3261900 -11187 0.823785 266.797 0.823785 -11500.8 -41.9509 261.541 -37.6418 -12641.7 GPRESSURE: 3261900 1241.27 86.7905 346.82 195.034 936.245 -18.8987 93.24 -11.319 -552.322 PRESSAVG: 3261900 871.268 36.6733 171.973 36.6733 298.229 47.0399 164.304 46.9394 -1107.66 GPRESSAVG: 3261900 876.756 37.6841 158.674 48.7761 302.262 46.6214 168.199 48.0931 -1106.2 ENERGY: 3261900 6452.8974 12148.8104 4960.3153 252.3010 -113893.3767 1499.1346 0.8462 0.0000 35337.8906 -53241.1814 309.6086 -88579.0719 -53058.5455 309.4841 -11776.4982 541.7300 453142.6395 20.6127 24.2736 SMD 3262000 -13.0144 -1.106 -26.9923 0 0 -86.7284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3262000 -11395.6 38.7165 238.826 38.7165 -11248.2 -460.125 239.212 -455.109 -12765.7 GPRESSURE: 3262000 1275.08 140.934 155.068 193.135 762.526 -108.027 192.011 -131.069 -589.477 PRESSAVG: 3262000 877.67 25.115 159.266 25.115 283.397 25.6151 159.888 21.4167 -1272.26 GPRESSAVG: 3262000 874.96 23.7137 175.373 27.5965 282.037 31.7617 161.839 16.7518 -1275.09 TIMING: 3262000 CPU: 45955.7, 0.0229123/step Wall: 45955.7, 0.0229123/step, 25.439 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3262000 6473.6465 12094.5515 4975.8491 245.0740 -113667.0059 1459.3535 1.2812 0.0000 35220.3376 -53196.9125 308.5787 -88417.2501 -53008.4938 309.1404 -11803.1443 482.7087 453436.5587 -37.0659 -39.3634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3262000 WRITING COORDINATES TO DCD FILE AT STEP 3262000 WRITING COORDINATES TO RESTART FILE AT STEP 3262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3262000 FINISHED WRITING RESTART VELOCITIES SMD 3262100 -13.0738 -1.65578 -27.0042 0 0 -82.9647 PRESSURE: 3262100 -11753.5 214.76 -68.4206 214.76 -11796.1 -131.473 -69.7565 -132.58 -13504.4 GPRESSURE: 3262100 526.455 24.5439 -58.831 36.4046 309.935 18.0214 53.5421 26.77 -1535.66 PRESSAVG: 3262100 892.794 18.4508 108.955 18.4508 349.332 -34.9853 106.718 -32.1662 -1238.26 GPRESSAVG: 3262100 890.975 13.7327 97.4994 10.9883 347.696 -39.6036 110.293 -35.8161 -1235.5 ENERGY: 3262100 6388.7676 12259.4315 4972.4979 246.3382 -113444.9116 1093.0719 1.3462 0.0000 35316.5514 -53166.9069 309.4217 -88483.4584 -52974.7187 309.9244 -12351.3471 -233.0912 454372.5783 1.2886 1.0554 SMD 3262200 -12.9505 -1.29787 -26.9304 0 0 -108.927 PRESSURE: 3262200 -11127.1 29.0306 64.5968 29.0306 -11771.7 -290.456 63.6292 -300.029 -13852.5 GPRESSURE: 3262200 912.666 -79.8234 77.0973 -80.8736 503.453 -132.813 196.505 -85.2865 -1606.25 PRESSAVG: 3262200 822.493 -62.2235 176.201 -62.2235 375.181 -39.5341 176.377 -45.1548 -1224.21 GPRESSAVG: 3262200 820.888 -66.3264 183.424 -60.1251 376.237 -34.0851 166.895 -36.3237 -1226.1 ENERGY: 3262200 6538.2235 12143.0284 4975.0131 250.8763 -113738.1289 1276.5827 1.2605 0.0000 35297.2696 -53255.8749 309.2527 -88553.1444 -53069.6354 309.9637 -12250.4283 -63.3766 454638.8881 -8.8464 -9.6578 SMD 3262300 -12.703 -1.10493 -26.642 0 0 -209.49 PRESSURE: 3262300 -11090.9 -3.16126 111.159 -3.16126 -11706.5 -231.923 110.163 -240.157 -13217 GPRESSURE: 3262300 988.957 90.5616 90.6079 173.587 623.282 -109.388 168.513 -210.844 -1116.64 PRESSAVG: 3262300 858.101 22.8485 140.48 22.8485 417.78 16.7495 147.212 -14.4137 -1291.99 GPRESSAVG: 3262300 848.471 35.7086 137.865 25.08 418.447 16.491 148.111 -23.7148 -1292.72 ENERGY: 3262300 6518.7824 12323.8899 4993.6747 251.5559 -113853.6764 1403.0023 0.8322 0.0000 35059.5400 -53302.3990 307.1699 -88361.9390 -53113.8233 309.2579 -12004.7945 165.1993 454692.1759 -5.3711 -8.5996 SMD 3262400 -13.0927 -1.45217 -26.7379 0 0 -176.498 PRESSURE: 3262400 -11327.7 -123.85 281.027 -123.85 -12008.9 47.9764 285.593 38.7016 -14038.4 GPRESSURE: 3262400 558.977 -18.2372 254.175 217.04 100.741 -33.1337 212.196 58.5034 -1817.04 PRESSAVG: 3262400 820.274 47.4493 156.053 47.4493 423.919 -14.7883 157.173 -23.2558 -1308.35 GPRESSAVG: 3262400 829.934 47.4984 160.835 45.0196 416.465 -9.82432 155.366 -11.8012 -1306.5 ENERGY: 3262400 6436.1454 12346.9374 4987.0181 240.7313 -113485.5998 1264.2803 0.8450 0.0000 34955.5322 -53254.1100 306.2586 -88209.6422 -53069.9854 308.7320 -12458.3191 -385.7743 455235.0578 -21.3847 -20.0338 SMD 3262500 -12.968 -1.22346 -27.1972 0 0 -17.3007 PRESSURE: 3262500 -11018.5 -231.125 285.38 -231.125 -11000.6 174.153 287.768 175.2 -13025.2 GPRESSURE: 3262500 1401.76 -111.085 373.609 85.6617 1034.63 231.469 253.018 258.363 -665.776 PRESSAVG: 3262500 882.471 -11.3568 72.0088 -11.3568 420.701 30.7588 75.6528 23.7316 -1210.57 GPRESSAVG: 3262500 883.109 -15.9213 64.2996 -17.7001 428.289 25.6768 89.8552 24.138 -1205.78 ENERGY: 3262500 6435.9273 12097.8076 4979.6914 254.8626 -113827.3309 1450.4468 1.1653 0.0000 35399.0011 -53208.4288 310.1440 -88607.4300 -53022.9196 308.8575 -11681.4420 590.2052 454316.5526 30.8684 35.2065 SMD 3262600 -13.2211 -1.31968 -26.8571 0 0 -135.802 PRESSURE: 3262600 -11150 -179.974 168.055 -179.974 -11348.7 236.56 173.105 232.123 -13807.2 GPRESSURE: 3262600 791.808 -59.097 189.131 -140.945 439.976 229.704 241.39 431.812 -1407.02 PRESSAVG: 3262600 935.349 -34.5907 132.668 -34.5907 387.09 136.14 139.353 126.777 -1348.07 GPRESSAVG: 3262600 932.736 -39.7535 144.218 -34.1823 394.375 135.409 137.057 125.341 -1348.08 ENERGY: 3262600 6375.9033 12248.6684 4976.2704 258.3887 -113317.2019 1011.0979 1.8890 0.0000 35103.4136 -53341.5707 307.5543 -88444.9843 -53153.3399 308.9196 -12101.9745 -58.4114 455233.4083 -8.5441 -6.9882 SMD 3262700 -13.0102 -1.28373 -26.9012 0 0 -120.822 PRESSURE: 3262700 -11267.3 -224.7 343.834 -224.7 -12218.3 -189.287 346.734 -203.495 -13506.8 GPRESSURE: 3262700 1111.23 -146.673 376.419 -174.551 78.0684 -109.94 239.019 1.37407 -1218.25 PRESSAVG: 3262700 875.993 -62.1903 93.4937 -62.1903 276.21 34.4517 96.0667 23.3884 -1182.41 GPRESSAVG: 3262700 872.519 -50.3077 89.0944 -67.6941 276.431 36.3409 78.8768 15.9681 -1178.87 ENERGY: 3262700 6477.5562 12261.1531 4956.6614 253.5649 -113751.1447 1250.2745 1.4716 0.0000 35237.6391 -53312.8238 308.7303 -88550.4630 -53119.4963 308.7284 -12330.7708 -9.6508 454312.1152 -10.0694 -9.9741 SMD 3262800 -12.8894 -1.52675 -27.0615 0 0 -65.4956 PRESSURE: 3262800 -11734.6 -53.975 279.419 -53.975 -12125.8 160.326 285.262 148.442 -13284.1 GPRESSURE: 3262800 819.942 -171.579 84.7146 96.9386 187.08 101.319 64.5773 209.114 -1055.97 PRESSAVG: 3262800 912 -44.4281 143.6 -44.4281 217.458 90.7454 147.923 76.8753 -1109.85 GPRESSAVG: 3262800 921.157 -46.6305 150.636 -37.1842 212.507 89.1207 148.82 79.7729 -1124.21 ENERGY: 3262800 6514.0342 12299.5382 4918.8574 257.2138 -113520.5155 1155.3925 1.1840 0.0000 35099.8842 -53274.4111 307.5234 -88374.2953 -53087.1854 309.3021 -12381.5225 -16.3154 454821.7687 6.5361 3.1511 SMD 3262900 -13.293 -1.51693 -26.9266 0 0 -112.699 PRESSURE: 3262900 -10936.5 -101.239 487.076 -101.239 -12228.4 -198.235 490.8 -216.96 -12473.2 GPRESSURE: 3262900 1196.17 -69.9727 317.683 -90.6705 216.279 -179.823 279.177 -244.748 -163.381 PRESSAVG: 3262900 986.739 19.6094 199.837 19.6094 231.751 61.513 210.601 36.776 -1193.51 GPRESSAVG: 3262900 979.522 18.5795 191.244 24.4291 230.639 56.8995 218.638 46.9671 -1190.22 ENERGY: 3262900 6504.6745 12247.8900 4983.9790 232.0194 -113898.8333 1379.7849 1.0038 0.0000 35331.8108 -53217.6711 309.5554 -88549.4818 -53035.0443 309.6411 -11879.3389 416.3544 453784.1554 8.3274 6.6472 SMD 3263000 -12.9108 -1.74858 -26.9009 0 0 -121.972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3263000 -11231.6 44.5584 352.889 44.5584 -12094.3 437.172 355.82 422.125 -13353.8 GPRESSURE: 3263000 922.029 -64.2099 287.056 -34.4051 114.887 242.188 246.168 293.946 -1080.92 PRESSAVG: 3263000 887.611 -13.5211 166.915 -13.5211 341.077 66.0449 168.302 50.7708 -1194.59 GPRESSAVG: 3263000 885.549 -17.8857 164.762 -18.1517 343.272 71.1978 173.293 32.5787 -1198.81 TIMING: 3263000 CPU: 45978.7, 0.0229742/step Wall: 45978.7, 0.0229742/step, 25.5014 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3263000 6531.1908 12210.8843 4960.8577 247.4519 -113542.0805 1115.6368 1.2735 0.0000 35201.7918 -53272.9937 308.4162 -88474.7855 -53094.3376 309.4447 -12226.5768 -14.6680 454102.6965 11.3645 10.0024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3263000 WRITING COORDINATES TO DCD FILE AT STEP 3263000 WRITING COORDINATES TO RESTART FILE AT STEP 3263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3263000 FINISHED WRITING RESTART VELOCITIES SMD 3263100 -13.4323 -1.54651 -26.537 0 0 -248.748 PRESSURE: 3263100 -11487.2 -63.2889 208.569 -63.2889 -12108.6 359.189 206.548 343.797 -13696.7 GPRESSURE: 3263100 691.883 -98.9046 88.0036 -65.0186 273.865 59.1613 252.105 283.107 -1527.53 PRESSAVG: 3263100 813.092 14.7905 197.605 14.7905 382.592 162.359 197.409 146.987 -1206.57 GPRESSAVG: 3263100 810.692 22.2565 201.312 10.9454 382.845 161.627 193.9 152.108 -1198.97 ENERGY: 3263100 6462.9498 12193.6892 5005.3471 252.3229 -113632.3667 1239.4328 1.4423 0.0000 35238.3875 -53238.7951 308.7368 -88477.1826 -53043.8809 308.8449 -12430.8362 -187.2606 454671.8915 -3.6272 -1.8098 SMD 3263200 -13.0673 -1.72095 -26.8479 0 0 -141.066 PRESSURE: 3263200 -11396.9 205.61 476.59 205.61 -11863.1 605.916 480.808 594.993 -12677 GPRESSURE: 3263200 620.856 341.915 142.248 193.093 426.489 171.823 345.285 297.728 -849.82 PRESSAVG: 3263200 724.891 -54.334 141.82 -54.334 321.804 127.456 144.132 112.302 -1070.7 GPRESSAVG: 3263200 736.315 -60.1544 134.413 -39.1459 324.661 128.872 141.79 109.99 -1080.8 ENERGY: 3263200 6406.0408 12223.4027 5008.4667 257.5780 -113546.9900 1207.3678 0.4154 0.0000 35233.4484 -53210.2702 308.6936 -88443.7186 -53020.5598 308.5153 -11979.0342 65.8413 454475.9680 -8.0020 -6.6073 LDB: ============= START OF LOAD BALANCING ============== 45990.9 LDB: ============== END OF LOAD BALANCING =============== 45990.9 SMD 3263300 -13.273 -1.67418 -26.4448 0 0 -281.442 PRESSURE: 3263300 -11635.3 -390.241 -249.791 -390.241 -12188.9 333.22 -247.237 330.765 -14043.1 GPRESSURE: 3263300 376.698 -330.906 -81.1288 -192.327 73.4315 -19.2289 -0.2758 -74.4137 -1694.7 PRESSAVG: 3263300 886.327 -47.8371 65.3634 -47.8371 270.896 52.0781 64.9758 43.931 -1065.36 GPRESSAVG: 3263300 883.622 -44.816 74.8247 -45.9778 265.861 46.3292 67.525 49.2296 -1047.91 ENERGY: 3263300 6554.4664 12278.8252 4901.2022 255.6927 -113489.6520 1069.1828 0.9742 0.0000 35190.6880 -53238.6204 308.3189 -88429.3084 -53047.7246 309.2515 -12622.4438 -414.8556 455456.0853 30.6203 33.8574 LDB: ============= START OF LOAD BALANCING ============== 45993.2 LDB: TIME 45993.2 LOAD: AVG 1.51178 MAX 1.56134 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22735 LDB: TIME 45993.2 LOAD: AVG 1.51178 MAX 1.56134 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22735 LDB: ============== END OF LOAD BALANCING =============== 45993.2 SMD 3263400 -13.2903 -2.03845 -26.7314 0 0 -182.231 PRESSURE: 3263400 -10789.5 -232.891 -81.0632 -232.891 -12832.4 283.761 -84.3613 282.973 -13209.5 GPRESSURE: 3263400 1195.7 -202.339 -45.6729 -201.987 -206.971 176.972 19.8054 178.194 -1001.94 PRESSAVG: 3263400 800.595 -7.72928 -11.045 -7.72928 270.983 18.9632 -13.7184 21.1997 -1163.82 GPRESSAVG: 3263400 800.066 -7.75842 -25.892 -19.1732 276.102 22.6328 -15.9832 13.4181 -1169.33 ENERGY: 3263400 6414.3657 12237.6024 5002.0344 240.7364 -113559.2600 1164.8592 0.5266 0.0000 35311.8411 -53187.2941 309.3804 -88499.1352 -52999.3256 309.6362 -12277.1447 -4.4039 455648.8580 -30.7479 -31.0544 SMD 3263500 -13.8356 -1.59224 -26.6057 0 0 -226.246 PRESSURE: 3263500 -11525 217.211 204.141 217.211 -11725.3 -119.878 199.153 -129.917 -13342.3 GPRESSURE: 3263500 913.038 199.09 86.0611 112.014 534.445 -21.8494 151.609 -170.126 -1123.73 PRESSAVG: 3263500 872.787 1.6275 -4.84781 1.6275 324.668 28.3354 -10.2606 26.1425 -1065.24 GPRESSAVG: 3263500 872.124 6.23891 8.5701 -4.68095 316.964 25.8051 -3.30265 36.8122 -1072.83 ENERGY: 3263500 6444.8447 12239.1148 4972.5921 255.0670 -113687.4457 1242.0240 1.6080 0.0000 35366.9835 -53165.2116 309.8635 -88532.1951 -52978.0093 308.9824 -12197.5203 107.9188 455219.8406 44.0725 38.7519 SMD 3263600 -14.0787 -1.903 -26.5997 0 0 -228.687 PRESSURE: 3263600 -11792.1 -249.686 97.554 -249.686 -12421.5 80.9138 96.4029 75.7967 -13619.2 GPRESSURE: 3263600 687.137 33.6776 -17.2801 -154.312 146.485 24.6686 162.734 -35.7531 -1358.11 PRESSAVG: 3263600 881.267 43.8775 88.8007 43.8775 255.688 -88.0519 88.5392 -96.8938 -1303.88 GPRESSAVG: 3263600 882.1 33.1659 80.5953 41.0606 245.071 -77.1364 81.7624 -101.861 -1296.11 ENERGY: 3263600 6482.3476 12238.9997 5030.6323 256.3939 -113730.8567 1184.8983 1.6208 0.0000 35312.7042 -53223.2599 309.3880 -88535.9641 -53028.7850 309.7496 -12610.9241 -174.8278 456056.0053 -55.6423 -56.3145 SMD 3263700 -13.5733 -1.72489 -26.8731 0 0 -134.05 PRESSURE: 3263700 -11700.7 -3.41997 312.164 -3.41997 -11545.2 226.708 313.63 231.431 -13160.8 GPRESSURE: 3263700 659.903 221.096 257.349 1.04442 826.511 85.3179 216.747 -52.1089 -796.063 PRESSAVG: 3263700 733.713 28.5734 87.0854 28.5734 381.967 4.24408 85.9732 5.12192 -1127.98 GPRESSAVG: 3263700 735.463 43.2492 94.8448 33.9439 392.831 -6.58438 74.4165 0.97894 -1130.23 ENERGY: 3263700 6528.8866 12246.3483 5030.8840 254.5095 -113828.8635 1334.6220 1.2179 0.0000 35102.9874 -53329.4077 307.5505 -88432.3951 -53148.7612 309.8962 -12135.5832 230.1173 454634.2814 -4.0998 -0.6449 SMD 3263800 -13.263 -1.97002 -26.7052 0 0 -192.741 PRESSURE: 3263800 -12345.5 306.811 239.308 306.811 -12252.6 -35.7538 237.627 -36.0537 -13489.7 GPRESSURE: 3263800 59.4976 144.761 -114.207 43.2015 -91.5495 -143.53 99.0803 66.6199 -1339.78 PRESSAVG: 3263800 788.954 4.44888 14.983 4.44888 401.64 38.0492 14.073 40.3308 -1132.3 GPRESSAVG: 3263800 790.02 -7.14697 14.6688 12.5227 403.747 42.1818 23.0894 36.6532 -1140.49 ENERGY: 3263800 6485.8225 12164.5931 4972.4997 239.5469 -113436.3882 943.5610 1.8974 0.0000 35320.4482 -53308.0194 309.4558 -88628.4676 -53119.5307 309.8221 -12695.9312 -457.2790 455255.9008 19.4299 17.7589 SMD 3263900 -13.1689 -1.31052 -27.0725 0 0 -65.485 PRESSURE: 3263900 -11550.3 61.3554 311.888 61.3554 -12706.3 388.469 310.937 394.381 -13744 GPRESSURE: 3263900 509.492 84.504 188.429 3.33284 -385.216 170.331 -12.4154 301.373 -1648.43 PRESSAVG: 3263900 801.7 15.1769 49.8508 15.1769 324.504 -37.6785 50.2976 -35.9673 -1074.03 GPRESSAVG: 3263900 793.144 19.1189 47.6211 7.63654 327.16 -36.0586 43.2663 -24.7829 -1072.13 ENERGY: 3263900 6467.0361 12334.9065 4912.0629 243.8772 -113449.4486 969.0296 1.3632 0.0000 35197.1312 -53324.0419 308.3754 -88521.1731 -53130.4592 308.8396 -12666.8692 -508.0501 455523.9694 17.3905 16.0592 SMD 3264000 -12.7443 -1.46457 -27.2661 0 -0 1.41932 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3264000 -11642.6 -188.78 388.259 -188.78 -12484.8 -52.0218 387.686 -41.0732 -13518.2 GPRESSURE: 3264000 645.711 -70.4312 427.278 -71.2017 -73.0057 -48.6303 358.303 97.0309 -1503.48 PRESSAVG: 3264000 796.296 -3.74706 141.794 -3.74706 253.604 29.737 141.712 34.2085 -1082.42 GPRESSAVG: 3264000 799.521 -12.495 131.283 -1.40536 253.01 34.1369 147.116 30.6683 -1076.7 TIMING: 3264000 CPU: 46001.7, 0.0229598/step Wall: 46001.7, 0.0229598/step, 25.479 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3264000 6399.6625 12136.6007 4942.6333 245.2996 -113554.0169 942.4009 0.5680 0.0000 35611.8684 -53274.9835 312.0090 -88886.8519 -53076.4267 309.8905 -12548.5363 -310.2591 454704.1110 -10.8407 -8.0568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3264000 WRITING COORDINATES TO DCD FILE AT STEP 3264000 WRITING COORDINATES TO RESTART FILE AT STEP 3264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3264000 FINISHED WRITING RESTART VELOCITIES SMD 3264100 -13.0877 -1.44176 -27.0667 0 0 -68.2023 PRESSURE: 3264100 -11108.5 409.984 194.599 409.984 -12231.4 -239.618 194.481 -232.88 -13384.3 GPRESSURE: 3264100 1025 482.681 199.621 290.778 89.1037 -216.898 190.189 81.2736 -1089.36 PRESSAVG: 3264100 871.137 -2.06841 162.603 -2.06841 262.932 110.705 161.901 120.832 -1121.09 GPRESSAVG: 3264100 868.68 1.66742 167.861 -8.17184 259.154 104.504 157.909 118.331 -1126.99 ENERGY: 3264100 6416.5460 12208.0340 4952.6011 237.6036 -113650.4455 1123.4480 0.3186 0.0000 35402.9451 -53308.9491 310.1786 -88711.8942 -53119.3497 309.6015 -12241.4070 8.2487 454146.2316 4.3257 0.2819 SMD 3264200 -13.0973 -1.59902 -26.7602 0 0 -175.009 PRESSURE: 3264200 -10833.7 83.4674 -39.1911 83.4674 -11507.2 -53.8452 -39.042 -48.9822 -13405.8 GPRESSURE: 3264200 1259.22 43.9122 -70.2268 -116.203 426.931 11.4165 -32.1297 38.6061 -1249.08 PRESSAVG: 3264200 825.29 8.80069 217.65 8.80069 302.857 -27.3245 216.443 -19.2727 -1160.69 GPRESSAVG: 3264200 822.966 11.9344 220.465 10.5817 301.535 -30.6417 221.579 -14.6092 -1149.58 ENERGY: 3264200 6462.3722 12343.5096 4963.5658 241.0132 -113601.7894 1091.6600 1.0178 0.0000 35129.7077 -53368.9431 307.7847 -88498.6508 -53184.4843 309.0494 -11915.5500 145.6918 454147.0995 -10.8468 -8.3604 SMD 3264300 -13.0771 -1.76106 -26.4396 0 0 -286.723 PRESSURE: 3264300 -11861.5 21.6377 239.31 21.6377 -11449.2 -428.898 241.595 -435.481 -13963.4 GPRESSURE: 3264300 431.669 72.5284 149.174 61.2183 604.261 -213.97 116.807 -183.616 -1655.28 PRESSAVG: 3264300 801.218 31.2594 155.979 31.2594 290.879 125.443 155.979 122.104 -1025.25 GPRESSAVG: 3264300 813.152 34.0286 159.104 33.6309 295.013 133.744 171.133 118.64 -1028.69 ENERGY: 3264300 6548.2099 12256.7001 4945.6406 248.4124 -113732.9747 1261.9183 0.3360 0.0000 35052.2005 -53419.5568 307.1056 -88471.7574 -53234.1171 308.7890 -12424.6902 -206.4500 454456.3796 22.2813 26.4904 SMD 3264400 -12.9803 -1.47483 -27.0161 0 0 -86.8015 PRESSURE: 3264400 -11780.6 -38.1771 261.483 -38.1771 -12313.1 56.6608 266.959 48.7195 -13171 GPRESSURE: 3264400 507.189 -54.7372 277.503 -148.326 223.001 -51.5074 86.7104 177.981 -886.05 PRESSAVG: 3264400 746.658 2.01281 188.114 2.01281 311.036 24.1199 191.378 18.104 -1101.85 GPRESSAVG: 3264400 746.752 -0.0570937 190.889 0.13725 313.868 25.7567 181.19 25.4129 -1107.14 ENERGY: 3264400 6460.7837 12281.1013 4919.8217 250.6441 -113730.2155 1176.7016 0.9167 0.0000 35279.5116 -53360.7348 309.0971 -88640.2463 -53175.8431 308.7059 -12421.5620 -51.9535 454755.4020 -14.7193 -15.5053 SMD 3264500 -12.9944 -1.8094 -26.7979 0 0 -162.973 PRESSURE: 3264500 -11315.8 274.859 167.122 274.859 -11691.1 -38.7724 162.408 -40.5302 -13467.7 GPRESSURE: 3264500 1128.33 94.9938 193.39 163.854 422.917 -11.0977 65.9252 -45.2799 -1237.85 PRESSAVG: 3264500 762.733 17.9877 225.189 17.9877 355.057 120.718 225.206 116.045 -1042.38 GPRESSAVG: 3264500 752.682 9.67244 224.622 14.5896 340.043 107.373 215.451 116.496 -1029.98 ENERGY: 3264500 6474.0522 12135.9089 4948.6512 224.5568 -113802.9001 1282.2877 1.3696 0.0000 35230.7860 -53505.2877 308.6702 -88736.0737 -53316.1134 308.6724 -12158.2286 104.4668 454449.2060 25.1367 20.9163 SMD 3264600 -13.349 -1.67244 -27.1513 0 0 -40.5552 PRESSURE: 3264600 -11590.3 81.3613 112.846 81.3613 -12327.4 -142.768 110.991 -148.064 -13532 GPRESSURE: 3264600 610.516 -50.3878 25.3306 51.9735 -322.109 40.0592 164.14 -10.5939 -1413.13 PRESSAVG: 3264600 676.395 48.7538 138.957 48.7538 352.079 -89.2657 135.975 -97.2654 -1053.12 GPRESSAVG: 3264600 674.46 51.9953 146.935 67.1405 360.549 -75.3573 136.818 -100.829 -1054.2 ENERGY: 3264600 6425.4701 12378.9214 4945.5874 239.6946 -113540.3287 1110.9440 0.4601 0.0000 34959.1902 -53480.0610 306.2907 -88439.2511 -53292.9514 307.9277 -12483.2219 -374.9087 454923.3291 -8.2152 -6.3963 SMD 3264700 -13.1873 -1.22454 -26.9592 0 0 -107.606 PRESSURE: 3264700 -11909.2 75.1716 212.5 75.1716 -11423 115.721 214.333 89.2797 -12872.6 GPRESSURE: 3264700 574.705 6.18705 285.165 79.2129 484.343 -151.116 88.3856 -65.7987 -577.754 PRESSAVG: 3264700 664.481 85.7019 223.86 85.7019 404.794 15.3876 227.14 -9.5355 -1013.38 GPRESSAVG: 3264700 673.491 87.8941 213.004 74.769 399.382 5.62468 228.409 -8.70478 -1018.1 ENERGY: 3264700 6501.9012 12167.1371 4958.2063 253.0089 -113710.8691 1407.7362 0.3343 0.0000 34935.4530 -53487.0922 306.0827 -88422.5452 -53312.1694 307.8315 -12068.2633 160.4314 453405.9441 18.6310 18.2572 SMD 3264800 -13.3989 -1.52966 -26.7699 0 0 -173.731 PRESSURE: 3264800 -11059.7 -64.7234 232.814 -64.7234 -11336 -193.772 235.706 -197.927 -13695.4 GPRESSURE: 3264800 1240.04 70.4727 237.352 81.4988 652.907 -400.171 90.875 -162.567 -1157.31 PRESSAVG: 3264800 696.8 42.8103 124.064 42.8103 419.535 -32.0701 123.53 -40.4353 -1104.41 GPRESSAVG: 3264800 690.543 55.9813 122.144 39.8522 424.917 -42.8964 122.381 -36.3089 -1099.68 ENERGY: 3264800 6418.8651 12296.8635 4932.0968 240.9855 -113941.9530 1333.0999 0.3624 0.0000 35156.3126 -53563.3671 308.0177 -88719.6797 -53372.3875 308.2846 -12030.3788 245.2133 453003.1855 3.9765 5.2599 SMD 3264900 -13.7179 -1.91018 -26.8037 0 0 -162.338 PRESSURE: 3264900 -11569 -16.5144 293.033 -16.5144 -11763 -44.0681 295.091 -54.3832 -13400.2 GPRESSURE: 3264900 799.189 -100.908 362.635 -33.6232 359.705 193.887 267.011 59.5666 -904.356 PRESSAVG: 3264900 791.918 81.9917 60.9897 81.9917 396.158 44.5846 62.3175 37.1441 -1192.29 GPRESSAVG: 3264900 798.022 73.0788 67.8508 86.8118 389.28 58.3479 72.1077 29.8406 -1186.27 ENERGY: 3264900 6449.5489 12246.2864 5030.1831 240.6475 -113788.8512 1346.8145 0.6695 0.0000 34973.0734 -53501.6278 306.4123 -88474.7012 -53315.2488 308.5858 -12244.0333 84.8460 453697.0770 -1.4052 0.3454 SMD 3265000 -13.0714 -1.88024 -26.8262 0 0 -154.875 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3265000 -11636 301.758 294.198 301.758 -12324.5 156.404 288.731 154.341 -13389.1 GPRESSURE: 3265000 772.742 133.698 186.959 223.1 207.453 -61.6299 -27.3401 36.6727 -1129.6 PRESSAVG: 3265000 697.302 24.0914 89.3244 24.0914 435.886 2.37413 85.2304 -5.52424 -1124.29 GPRESSAVG: 3265000 703.528 26.7192 88.9959 12.1715 444.868 0.677762 86.7806 -10.461 -1135.65 TIMING: 3265000 CPU: 46024.7, 0.0229947/step Wall: 46024.7, 0.0229947/step, 25.5114 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3265000 6395.8388 12406.4006 4925.1961 225.8359 -114037.6983 1569.6722 0.5956 0.0000 34967.4388 -53546.7203 306.3630 -88514.1591 -53362.1436 307.5796 -12449.8730 -49.8023 454643.2108 2.9645 4.2476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3265000 WRITING COORDINATES TO DCD FILE AT STEP 3265000 WRITING COORDINATES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART VELOCITIES SMD 3265100 -13.3176 -1.93663 -26.9963 0 0 -96.1109 PRESSURE: 3265100 -11745.8 -36.4716 584.958 -36.4716 -11429.2 434.284 587.344 431.981 -13606.8 GPRESSURE: 3265100 679.614 -76.7269 315.574 -133.521 657.797 341.12 244.822 270.332 -1065.24 PRESSAVG: 3265100 729.911 -45.8783 132.195 -45.8783 411.309 42.754 127.991 39.1084 -1179.61 GPRESSAVG: 3265100 722.169 -47.5423 123.019 -35.9959 418.189 39.8576 113.977 30.1917 -1179.66 ENERGY: 3265100 6340.9462 12239.9366 4899.3366 240.4405 -113830.5829 1301.9885 1.0376 0.0000 35269.8974 -53536.9995 309.0129 -88806.8969 -53354.3390 308.2938 -12260.5795 90.7221 455143.2785 -12.7949 -13.1021 SMD 3265200 -13.4641 -1.29258 -27.023 0 0 -87.2114 PRESSURE: 3265200 -11885.8 277.617 444.319 277.617 -11884.6 214.424 468.815 180.841 -13362 GPRESSURE: 3265200 491.992 177.458 365.361 238.523 133.885 80.4252 311.417 137.56 -1338.09 PRESSAVG: 3265200 751.268 -133.862 60.4985 -133.862 398.476 77.0735 70.9999 66.6741 -1114.07 GPRESSAVG: 3265200 754.105 -147.373 70.0846 -130.281 387.432 78.3188 77.1 77.97 -1113.3 ENERGY: 3265200 6390.3125 12224.8261 4945.5130 241.7059 -113908.1381 1365.7544 1.4649 0.0000 35147.3679 -53591.1934 307.9394 -88738.5613 -53400.9404 308.0760 -12377.4728 -237.4031 455224.0810 11.8900 9.4132 SMD 3265300 -13.0817 -1.74634 -27.0002 0 0 -95.4552 PRESSURE: 3265300 -11265.7 319.638 47.4812 319.638 -11600 389.207 52.8553 392.485 -13193.2 GPRESSURE: 3265300 862.379 312.411 -67.0107 104.58 802.055 149.598 12.5125 247.537 -1133.36 PRESSAVG: 3265300 789.146 10.5261 206.893 10.5261 408.395 198.043 216.182 198.369 -1158.18 GPRESSAVG: 3265300 789.844 26.2269 193.788 3.3877 420.786 196.149 216.167 198.198 -1159.89 ENERGY: 3265300 6441.5555 12214.0555 4939.4159 234.0512 -113759.6896 1376.1875 1.0952 0.0000 34959.3461 -53593.9828 306.2920 -88553.3289 -53404.5794 307.5789 -12019.6484 177.0253 455287.7218 13.1194 16.9126 SMD 3265400 -13.1832 -1.6097 -26.7412 0 0 -185.794 PRESSURE: 3265400 -11911.8 13.1339 -377.462 13.1339 -12020.5 71.2605 -367.764 69.3845 -13195.6 GPRESSURE: 3265400 408.252 -8.72686 -37.1127 112.238 324.628 -103.461 -139.714 119.855 -1075.6 PRESSAVG: 3265400 708.243 -67.1086 137.105 -67.1086 457.387 98.1667 143.994 99.0118 -1125.6 GPRESSAVG: 3265400 702.56 -69.1255 146.954 -61.8365 455.568 105.085 151.445 102.727 -1114.89 ENERGY: 3265400 6423.7907 12172.5302 4891.7107 231.4647 -113733.2906 1400.6323 1.0906 0.0000 35030.1800 -53581.8914 306.9127 -88612.0714 -53398.9642 307.9210 -12375.9809 -114.2413 455596.3970 13.3448 14.4124 SMD 3265500 -13.5912 -1.48544 -26.9305 0 0 -120.368 PRESSURE: 3265500 -12164.9 -44.24 -34.0779 -44.24 -12687.8 360.777 -31.9367 347.157 -13717.2 GPRESSURE: 3265500 439.371 -94.749 -23.5335 29.2681 160.586 282.309 -54.3849 268.962 -1360.2 PRESSAVG: 3265500 727.493 -72.3809 78.6682 -72.3809 416.007 138.156 81.4703 134.522 -1152.11 GPRESSAVG: 3265500 726.755 -71.8802 78.1226 -71.5667 409.816 135.377 73.5254 122.208 -1155.13 ENERGY: 3265500 6518.6254 12236.6254 4956.5930 249.8798 -113684.3190 1130.2867 0.9631 0.0000 34972.0971 -53619.2485 306.4038 -88591.3456 -53441.0862 307.3367 -12856.6069 -253.4144 455116.9851 -2.8705 -6.1864 SMD 3265600 -13.2672 -1.45522 -27.2526 0 0 -8.80806 PRESSURE: 3265600 -11941.3 -85.3682 127.542 -85.3682 -12061.4 302.522 126.558 285.383 -13555.2 GPRESSURE: 3265600 524.155 -242.065 42.744 -91.609 595.985 139.181 122.991 150.15 -872.996 PRESSAVG: 3265600 750.124 -55.0988 29.043 -55.0988 511.613 15.2981 36.8493 -15.7469 -1149.02 GPRESSAVG: 3265600 752.788 -57.8679 27.9567 -58.2245 513.685 11.3605 35.4001 -10.6094 -1157.62 ENERGY: 3265600 6494.4710 12322.3527 4908.8930 233.6583 -114022.8953 1512.9093 1.6408 0.0000 34896.8778 -53652.0924 305.7447 -88548.9703 -53471.6772 307.9624 -12519.2829 82.3816 454128.3016 37.5720 36.2828 SMD 3265700 -13.4746 -1.99275 -27.2182 0 0 -21.1211 PRESSURE: 3265700 -11663.9 -233.48 161.523 -233.48 -12082.4 -127.206 157.001 -142.044 -13992.3 GPRESSURE: 3265700 396.691 -192.145 205.076 -172.35 435.651 5.35376 306.734 -129.547 -1522.59 PRESSAVG: 3265700 737.935 -69.4314 10.1746 -69.4314 373.902 77.4596 4.86151 59.7599 -1177.72 GPRESSAVG: 3265700 729.901 -72.4502 8.48283 -72.2411 370.07 87.9275 6.29348 59.019 -1168.08 ENERGY: 3265700 6349.7390 12267.4072 4959.1303 239.2318 -113692.5728 1254.8343 2.3749 0.0000 35069.7620 -53550.0933 307.2594 -88619.8553 -53358.9951 308.0289 -12579.5425 -230.0832 455164.8798 -21.9628 -22.7035 SMD 3265800 -13.5281 -1.52073 -27.5143 0 -0 81.4104 PRESSURE: 3265800 -11136 -343.964 132.383 -343.964 -11517.2 -186.558 124.796 -203.99 -13061 GPRESSURE: 3265800 1093.02 -206.819 272.17 -209.077 651.327 -180.034 286.628 -225.728 -1037.98 PRESSAVG: 3265800 812.213 1.48329 -80.2079 1.48329 552.522 103.459 -86.7155 86.2086 -1276.29 GPRESSAVG: 3265800 821.469 2.58618 -73.377 12.9362 550.353 105.757 -86.275 87.9901 -1286.63 ENERGY: 3265800 6337.6497 12222.5689 4925.6127 243.2256 -113769.2108 1265.6682 1.6455 0.0000 35187.3707 -53585.4696 308.2899 -88772.8402 -53397.1464 308.3118 -11904.7023 235.4543 454707.4739 29.4808 28.3980 SMD 3265900 -13.7939 -1.58888 -27.5722 0 -0 101.155 PRESSURE: 3265900 -11683.4 -76.5991 101.755 -76.5991 -11394.1 588.073 107.08 558.398 -14055.2 GPRESSURE: 3265900 210.61 237.732 -55.2241 228.43 531.167 386.691 126.731 331.173 -1697.79 PRESSAVG: 3265900 753.028 -9.04696 3.16687 -9.04696 503.916 84.6255 1.17039 65.9173 -1267.02 GPRESSAVG: 3265900 754.958 0.473186 -2.39732 -21.0896 509.455 76.8482 6.17644 64.6247 -1266.18 ENERGY: 3265900 6389.7253 12263.9079 5025.1911 253.3180 -113824.6895 1153.8916 1.5722 0.0000 35233.3965 -53503.6868 308.6931 -88737.0834 -53317.5179 308.2525 -12377.5666 -318.6695 455246.6677 -3.3587 -0.5903 SMD 3266000 -13.2977 -1.77248 -27.2771 0 0 -1.70278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3266000 -11203.1 -559.459 -105.57 -559.459 -11060.8 126.428 -103.693 109.934 -13106.5 GPRESSURE: 3266000 706.637 -163.11 -135.473 -323.36 655.036 147.925 -110.735 38.0282 -885.739 PRESSAVG: 3266000 807.047 -57.0065 36.3867 -57.0065 640.583 178.429 45.6864 147.867 -1428.63 GPRESSAVG: 3266000 803.06 -72.0668 29.1323 -52.9592 639.182 183.285 40.6356 149.149 -1422.79 TIMING: 3266000 CPU: 46047.7, 0.0230064/step Wall: 46047.7, 0.0230064/step, 25.5179 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3266000 6333.4444 12184.5531 5004.0658 246.9571 -113793.8191 1319.4622 1.5833 0.0000 35114.0159 -53589.7373 307.6472 -88703.7531 -53402.3670 308.2119 -11790.1361 158.6445 454857.4866 6.3338 6.4838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3266000 WRITING COORDINATES TO DCD FILE AT STEP 3266000 WRITING COORDINATES TO RESTART FILE AT STEP 3266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3266000 FINISHED WRITING RESTART VELOCITIES SMD 3266100 -13.649 -1.40968 -27.213 0 0 -24.3313 PRESSURE: 3266100 -12228.4 -230.242 57.9797 -230.242 -12098.6 317.063 81.6228 249.498 -13812.9 GPRESSURE: 3266100 390.844 -68.0422 100.04 -207.637 248.227 451.795 285.741 80.4134 -1575.49 PRESSAVG: 3266100 803.342 14.663 4.76907 14.663 513.091 102.972 8.01989 80.0626 -1301.2 GPRESSAVG: 3266100 809.602 9.69578 14.7569 14.3519 519.005 98.6367 9.9675 78.076 -1304.72 ENERGY: 3266100 6403.7617 12245.0026 4981.0837 247.6475 -113669.5241 1078.1631 1.5664 0.0000 35106.7467 -53605.5523 307.5835 -88712.2990 -53419.9774 308.0968 -12713.2707 -312.1411 455223.8039 5.0782 7.9614 SMD 3266200 -13.6023 -1.59507 -26.944 0 0 -118.125 PRESSURE: 3266200 -11716.2 -135.033 122.348 -135.033 -12317.4 -10.8168 126.336 -15.0375 -13787 GPRESSURE: 3266200 590.508 -143.23 -19.9465 -200.427 33.4471 48.1249 146.967 84.5717 -1065.14 PRESSAVG: 3266200 717.005 -69.8854 27.3329 -69.8854 411.013 135.863 33.5107 108.029 -1165.05 GPRESSAVG: 3266200 718.616 -64.197 23.7382 -75.9531 413.196 146.841 34.5908 96.8845 -1157.91 ENERGY: 3266200 6427.9411 12165.6721 4988.5305 244.3367 -113626.5142 1100.6488 0.8197 0.0000 35134.7061 -53563.8592 307.8284 -88698.5653 -53380.5830 308.7960 -12606.8719 -147.0599 454802.6968 -12.3430 -8.6990 SMD 3266300 -13.5633 -1.54308 -27.1308 0 0 -53.5618 PRESSURE: 3266300 -11967.2 -358.349 -45.9688 -358.349 -11911.4 40.693 -39.0777 35.9788 -13446.2 GPRESSURE: 3266300 677.373 -216.661 -171.819 -281.543 525.327 31.9685 -72.7026 78.152 -765.055 PRESSAVG: 3266300 735.967 -77.8185 27.9289 -77.8185 417.648 204.788 39.2277 187.395 -1136.22 GPRESSAVG: 3266300 733.672 -72.2348 35.2216 -78.8971 404.708 197.621 29.2826 196.052 -1138.01 ENERGY: 3266300 6374.9126 12161.2872 5007.8675 235.1635 -113632.9604 1243.9394 0.5765 0.0000 35046.0866 -53563.1270 307.0520 -88609.2136 -53380.9389 307.5699 -12441.5654 145.8815 454266.7583 5.7989 0.1222 SMD 3266400 -13.3909 -1.39989 -26.9268 0 0 -124.788 PRESSURE: 3266400 -11898.7 59.6757 -209.635 59.6757 -12218.5 105.638 -190.575 67.5054 -13893.1 GPRESSURE: 3266400 643.083 193.027 -179.086 79.6971 201.187 59.4548 -101.833 116.688 -1581.62 PRESSAVG: 3266400 689.237 -38.7484 33.7228 -38.7484 440.276 85.2199 47.0077 65.1127 -1283.48 GPRESSAVG: 3266400 687.435 -34.0769 25.8647 -30.5263 440.345 87.7628 54.6345 72.0232 -1283.93 ENERGY: 3266400 6380.7494 12323.1477 4993.0628 253.3304 -113687.1012 1158.8569 0.8450 0.0000 35083.9269 -53493.1822 307.3835 -88577.1091 -53313.9058 307.7844 -12670.1025 -245.7817 455131.5044 -51.3237 -52.0500 SMD 3266500 -12.9966 -1.71693 -26.7068 0 0 -201.574 PRESSURE: 3266500 -11866.4 109.693 -326.837 109.693 -11718 11.9312 -322.226 -3.85854 -13230.6 GPRESSURE: 3266500 887.563 -53.4711 -322.784 -102.092 643.703 46.1621 -70.7436 136.958 -970.822 PRESSAVG: 3266500 813.893 -99.5263 -29.4667 -99.5263 435.539 -27.9275 -24.0888 -45.2419 -1186.44 GPRESSAVG: 3266500 812.596 -101.271 -22.3673 -90.8662 437.413 -33.1532 -26.8397 -40.0569 -1181.36 ENERGY: 3266500 6426.0401 12314.2778 4960.8974 237.1662 -114002.2346 1257.4746 1.6530 0.0000 35342.8436 -53461.8818 309.6520 -88804.7254 -53273.3382 308.6565 -12271.6690 186.8149 453876.2644 20.9972 22.8839 SMD 3266600 -13.1655 -1.90525 -26.8864 0 0 -139.498 PRESSURE: 3266600 -12111 -102.595 -219.912 -102.595 -12115.4 -212.055 -220.863 -225.716 -13377.8 GPRESSURE: 3266600 366.229 -207.208 -136.054 -182.635 223.427 -191.945 -396.737 -66.6653 -1076.75 PRESSAVG: 3266600 707.732 -53.6697 78.0769 -53.6697 464.909 -0.163484 79.3614 -17.5906 -1272.8 GPRESSAVG: 3266600 707.858 -63.0465 86.0519 -65.4638 467.828 3.24606 74.0093 -20.7227 -1274.16 ENERGY: 3266600 6431.6445 12277.7117 4965.7723 256.1605 -113723.8934 1166.1996 1.3498 0.0000 35055.2642 -53569.7907 307.1324 -88625.0549 -53385.4869 309.2274 -12534.7051 -162.3661 454859.5169 -33.3880 -32.8232 SMD 3266700 -13.1089 -1.76684 -27.0945 0 0 -67.5757 PRESSURE: 3266700 -11997.9 -65.5244 17.9564 -65.5244 -11373.7 50.092 18.1396 46.6623 -13437.1 GPRESSURE: 3266700 537.842 -18.6838 99.4879 -51.1506 672.849 -117.813 63.8879 -15.3818 -1046.43 PRESSAVG: 3266700 717.461 -120.863 -3.67474 -120.863 564.312 -20.6902 -5.3205 -31.9171 -1207.18 GPRESSAVG: 3266700 712.93 -109.125 -10.6618 -121.045 561.991 -17.198 5.10666 -41.5322 -1214.9 ENERGY: 3266700 6498.4687 12268.9443 4870.1904 242.0669 -113659.5453 1321.7951 0.7571 0.0000 34878.7149 -53578.6080 305.5856 -88457.3229 -53395.3635 308.6253 -12269.5887 54.7541 454718.6944 24.8638 20.0068 SMD 3266800 -13.8169 -1.51645 -27.1885 0 0 -35.256 PRESSURE: 3266800 -11583.4 -19.6014 -48.9703 -19.6014 -11463.8 211.22 -24.7378 158.113 -12904.4 GPRESSURE: 3266800 968.195 85.6092 -23.1771 63.3798 757.627 176.801 54.0339 291.086 -556.916 PRESSAVG: 3266800 747.437 -104.661 35.7533 -104.661 499.28 21.6186 41.0581 9.02576 -1228.98 GPRESSAVG: 3266800 749.907 -109.157 31.7573 -103.003 501.513 17.5835 45.5949 15.4485 -1226.16 ENERGY: 3266800 6279.7147 12124.3749 4963.0664 243.6444 -113930.9887 1543.9293 0.1907 0.0000 35231.5841 -53544.4843 308.6772 -88776.0684 -53357.1521 307.5991 -11983.8666 389.6352 453470.4693 5.9133 8.4203 SMD 3266900 -13.3457 -2.15119 -26.7638 0 0 -183.149 PRESSURE: 3266900 -12031.6 -287.768 -120.203 -287.768 -11521.8 145.127 -112.153 131.616 -12893.9 GPRESSURE: 3266900 628.731 -29.9601 8.23262 -156.451 621.594 164.34 168.002 232.971 -625.201 PRESSAVG: 3266900 687.107 -82.622 117.766 -82.622 513.541 44.4391 124.097 22.3496 -1215.87 GPRESSAVG: 3266900 698.683 -83.5824 113.312 -82.8412 509.467 44.0483 115.894 19.9955 -1218.84 ENERGY: 3266900 6418.3028 12219.9999 4951.1777 254.6378 -114069.7219 1449.2931 0.9544 0.0000 35159.0620 -53616.2942 308.0418 -88775.3563 -53430.8652 308.9850 -12149.1306 208.3745 453748.7318 -5.0736 -3.5633 SMD 3267000 -14.2408 -2.11948 -26.7723 0 0 -180.529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3267000 -11870.9 106.427 -32.8047 106.427 -11344.8 -139.457 -24.2247 -148.91 -13616.1 GPRESSURE: 3267000 718.319 -70.4923 144.789 -18.9467 683.388 -98.2704 194.65 -132.354 -1280.43 PRESSAVG: 3267000 658.14 -98.3706 86.1557 -98.3706 565.764 -15.8752 96.6267 -28.5112 -1211.5 GPRESSAVG: 3267000 648.399 -94.0129 88.278 -105.66 567.041 -13.0961 85.2775 -32.4679 -1210.19 TIMING: 3267000 CPU: 46070.6, 0.0229534/step Wall: 46070.6, 0.0229534/step, 25.4528 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3267000 6351.5784 12134.6819 5003.7924 244.9950 -113905.0980 1245.3935 1.1269 0.0000 35335.0306 -53588.4993 309.5836 -88923.5299 -53397.6657 307.8650 -12277.2514 40.4241 454765.8705 4.1360 1.7489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3267000 WRITING COORDINATES TO DCD FILE AT STEP 3267000 WRITING COORDINATES TO RESTART FILE AT STEP 3267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3267000 FINISHED WRITING RESTART VELOCITIES SMD 3267100 -14.0278 -1.96948 -27.0149 0 0 -96.6213 PRESSURE: 3267100 -11606.5 29.2205 553.332 29.2205 -11313.2 102.423 550.279 100.447 -13289 GPRESSURE: 3267100 680.366 -16.8506 541.626 73.3387 778.83 144.085 443.828 52.5437 -1019.23 PRESSAVG: 3267100 623.01 42.9529 75.413 42.9529 498.864 2.14275 79.8929 -8.76214 -1096.72 GPRESSAVG: 3267100 618.532 34.0101 78.4444 42.9956 492.575 -6.35063 92.0798 1.61773 -1089.12 ENERGY: 3267100 6389.8458 12174.7677 4943.8745 243.5663 -113985.4487 1441.0329 1.6227 0.0000 35124.3073 -53666.4315 307.7373 -88790.7387 -53482.3017 308.7186 -12069.5706 146.6551 454723.3026 8.3846 7.3298 SMD 3267200 -13.9281 -2.03895 -26.9186 0 0 -130.405 PRESSURE: 3267200 -11975.4 28.8871 -29.2164 28.8871 -11930.8 -20.146 -27.0424 -15.8495 -13249 GPRESSURE: 3267200 448.363 174.953 -28.7793 75.1269 119.442 -4.55641 -115.428 58.261 -1404.06 PRESSAVG: 3267200 702.283 0.904113 44.6153 0.904113 412.701 47.4817 43.7893 51.0521 -1096.81 GPRESSAVG: 3267200 709.526 19.2131 43.2961 -6.7408 417.401 64.3001 39.4338 34.6276 -1100.36 ENERGY: 3267200 6381.8856 12130.4922 4950.0073 238.6644 -113667.9115 1197.5744 0.6526 0.0000 35094.6283 -53674.0067 307.4773 -88768.6349 -53485.9896 308.3628 -12385.0625 -278.7525 454893.4203 6.0581 8.8542 LDB: ============= START OF LOAD BALANCING ============== 46082.8 LDB: ============== END OF LOAD BALANCING =============== 46082.8 SMD 3267300 -13.6419 -1.56002 -26.9589 0 0 -116.767 PRESSURE: 3267300 -11546.4 57.6157 49.9291 57.6157 -11962.6 24.0115 54.2479 5.57997 -13171 GPRESSURE: 3267300 939.059 -17.9078 -8.90503 56.0111 112.15 220.428 41.8864 120.664 -1056.34 PRESSAVG: 3267300 802.106 65.8174 40.8434 65.8174 374.22 44.6463 44.5576 36.885 -1120.46 GPRESSAVG: 3267300 801.425 61.3486 38.2989 75.3773 380.333 32.3275 47.4645 41.3089 -1124.47 ENERGY: 3267300 6351.5293 12130.4146 5019.4828 262.5949 -113534.0423 1186.4862 0.7119 0.0000 35024.3597 -53558.4628 306.8617 -88582.8225 -53376.1385 307.8360 -12226.6456 -1.7102 454657.8362 18.6214 19.0976 LDB: ============= START OF LOAD BALANCING ============== 46085.1 LDB: TIME 46085.1 LOAD: AVG 1.50758 MAX 1.5421 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22446 LDB: TIME 46085.1 LOAD: AVG 1.50758 MAX 1.5421 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22446 LDB: ============== END OF LOAD BALANCING =============== 46085.1 SMD 3267400 -13.7705 -1.72719 -26.9762 0 0 -111.107 PRESSURE: 3267400 -11286.6 109.548 33.5232 109.548 -12267 -134.275 30.5753 -128.082 -13725.9 GPRESSURE: 3267400 875.71 128.888 92.6094 76.4101 -118.71 -178.359 103.611 -49.9966 -1371.4 PRESSAVG: 3267400 735.889 0.856782 -43.9214 0.856782 496.179 10.7853 -47.029 10.3963 -1196.46 GPRESSAVG: 3267400 734.278 -8.06265 -40.8954 9.27227 498.915 9.92599 -45.5544 6.86175 -1192.33 ENERGY: 3267400 6375.1897 12257.0452 4961.6247 247.5787 -113232.2754 1039.2873 0.8524 0.0000 34905.9402 -53444.7573 305.8241 -88350.6975 -53259.9759 306.9880 -12426.5216 -204.8000 456124.8562 11.8691 13.6197 SMD 3267500 -13.4355 -1.87197 -27.0788 0 0 -75.8086 PRESSURE: 3267500 -11004.9 224.042 35.5435 224.042 -11646.2 -60.0566 31.6975 -47.877 -13616.1 GPRESSURE: 3267500 1200.6 188.484 37.6462 129.323 677.055 -22.8478 -65.0007 -113.889 -1144.99 PRESSAVG: 3267500 838.901 91.057 -19.7233 91.057 370.821 37.9527 -22.0336 45.3995 -1234.59 GPRESSAVG: 3267500 831.563 92.2981 -23.9554 86.4985 373.723 33.5565 -18.3591 50.4153 -1239.08 ENERGY: 3267500 6458.5561 12135.1898 4948.9115 250.7250 -113842.1033 1446.6745 1.5918 0.0000 35157.5082 -53442.9464 308.0282 -88600.4546 -53254.2734 308.3147 -12089.0698 244.2214 454405.7122 -8.2899 -11.2665 SMD 3267600 -13.9188 -1.71311 -27.1249 0 0 -60.1262 PRESSURE: 3267600 -11508 -69.0938 -61.1703 -69.0938 -12566.8 208.167 -48.7883 210.313 -13387.3 GPRESSURE: 3267600 513.803 -7.57863 -42.7327 80.2257 159.746 100.305 120.479 354.412 -1435.16 PRESSAVG: 3267600 729.604 2.72443 36.1924 2.72443 428.057 38.3481 34.4325 54.616 -1167.05 GPRESSAVG: 3267600 746.183 10.1429 38.0991 4.71126 420.146 48.3516 30.6156 64.1201 -1173.94 ENERGY: 3267600 6394.7468 12207.9942 4897.9914 261.3728 -113569.5200 1198.9996 2.4011 0.0000 35301.1470 -53304.8671 309.2867 -88606.0141 -53115.8588 308.2086 -12487.3868 -253.8706 454224.1756 -3.1289 -2.5353 SMD 3267700 -13.3427 -1.63282 -26.9867 0 0 -108.492 PRESSURE: 3267700 -11395.7 78.1717 -64.7733 78.1717 -12038.9 -31.1669 -59.0021 -23.5354 -13455.2 GPRESSURE: 3267700 868.437 -125.439 -33.6826 -3.50017 436.83 -35.312 87.0726 -59.0555 -1342.53 PRESSAVG: 3267700 844.208 -47.7208 19.3549 -47.7208 365.294 57.8444 35.7779 57.2282 -1263.84 GPRESSAVG: 3267700 834.047 -54.5495 15.3587 -44.7637 364.382 49.6871 35.0909 57.6545 -1255.02 ENERGY: 3267700 6386.5729 12213.9757 5003.9491 250.2822 -113457.9825 1237.8529 1.3644 0.0000 35037.8332 -53326.1521 306.9797 -88363.9853 -53143.3140 308.3307 -12296.5934 -12.4218 454203.3583 -18.1125 -18.8627 SMD 3267800 -13.6997 -1.70915 -26.4765 0 0 -286.076 PRESSURE: 3267800 -11213.7 165.311 -282.532 165.311 -11782.2 -92.6125 -281.723 -89.4787 -13029.4 GPRESSURE: 3267800 1260.03 52.1673 -25.4242 47.1032 774.405 1.22325 -115.515 -208.959 -830.43 PRESSAVG: 3267800 721.823 -3.76209 -53.2595 -3.76209 320.132 33.9976 -48.4827 36.4105 -1011.79 GPRESSAVG: 3267800 725.928 -6.93271 -49.6433 -2.53923 320.306 40.1302 -44.3595 26.0312 -1021.36 ENERGY: 3267800 6370.2859 12274.3445 5041.8711 241.9156 -113601.7257 1288.3356 1.5105 0.0000 35190.1531 -53193.3094 308.3142 -88383.4626 -53014.6262 308.6472 -12008.4435 401.3345 453413.3583 10.0544 8.2905 SMD 3267900 -13.9901 -1.91236 -26.7254 0 0 -199.973 PRESSURE: 3267900 -11038.7 9.93569 -200.53 9.93569 -11989.5 394.088 -196.917 397.815 -13112.6 GPRESSURE: 3267900 939.61 -119.678 -175.267 31.5478 113.005 143.909 143.926 242.758 -1138.85 PRESSAVG: 3267900 778.092 64.0275 35.0644 64.0275 410.692 -65.6077 39.8575 -63.8718 -1127.95 GPRESSAVG: 3267900 777.974 76.5162 36.7573 60.0382 403.693 -64.8128 35.3949 -65.7196 -1122 ENERGY: 3267900 6428.2098 12349.8799 4906.1079 227.8904 -113332.2952 1232.9017 0.6627 0.0000 35015.4660 -53171.1768 306.7837 -88186.6428 -52987.6350 309.2247 -12046.9277 -28.7435 454554.0191 20.2790 19.8907 SMD 3268000 -13.6625 -1.9228 -26.881 0 0 -146.252 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3268000 -11453.8 67.0448 -452.051 67.0448 -11811.1 94.1555 -448.261 98.5822 -12757.5 GPRESSURE: 3268000 926.687 120.175 -169.954 -66.5881 585.228 173.038 -178.719 153.346 -598.676 PRESSAVG: 3268000 672.933 29.0015 -76.6727 29.0015 356.835 70.5092 -71.8986 75.2228 -1020.7 GPRESSAVG: 3268000 671.432 18.5241 -73.6847 28.0712 362.251 70.1345 -65.986 75.0233 -1014.38 TIMING: 3268000 CPU: 46093.5, 0.0228697/step Wall: 46093.5, 0.0228697/step, 25.3536 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3268000 6378.3256 12277.0205 5043.6867 258.7232 -113557.3011 1205.8331 0.6558 0.0000 35204.2455 -53188.8107 308.4377 -88393.0562 -53001.5062 308.9423 -12007.4804 304.4133 454265.9736 3.0222 6.4359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3268000 WRITING COORDINATES TO DCD FILE AT STEP 3268000 WRITING COORDINATES TO RESTART FILE AT STEP 3268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3268000 FINISHED WRITING RESTART VELOCITIES SMD 3268100 -13.6802 -1.59942 -27.2672 0 0 -12.4296 PRESSURE: 3268100 -11421 -214.069 -277.835 -214.069 -12373.9 75.8121 -252.62 44.7565 -13469.2 GPRESSURE: 3268100 994.241 125.804 -292.103 -157.819 2.48223 77.6504 -157.567 169.346 -1494.39 PRESSAVG: 3268100 743.226 -69.5634 -57.714 -69.5634 293.719 -26.4515 -48.6326 -32.2269 -1047.5 GPRESSAVG: 3268100 739.898 -68.1233 -53.29 -72.703 304.855 -23.9543 -49.2356 -25.1936 -1054.65 ENERGY: 3268100 6306.7318 12413.3575 4975.7911 243.3694 -113689.0026 1325.9051 1.1322 0.0000 35267.0030 -53155.7124 308.9875 -88422.7155 -52961.9313 308.9981 -12421.3657 -165.8903 454635.4965 -3.5173 -3.2996 SMD 3268200 -13.4942 -1.55842 -27.0969 0 0 -71.9358 PRESSURE: 3268200 -11502.9 142.635 -266.654 142.635 -11512.1 -384.939 -249.863 -401.13 -12988.7 GPRESSURE: 3268200 683.43 289.892 -61.3095 175.525 498.224 -133.382 54.5758 -106.942 -922.939 PRESSAVG: 3268200 767.491 29.8224 -35.2615 29.8224 248.1 -35.0215 -24.4537 -34.4753 -1036.22 GPRESSAVG: 3268200 769.779 30.9942 -43.4618 31.1494 240.195 -43.7023 -31.6256 -28.026 -1036.58 ENERGY: 3268200 6377.3433 12345.1314 4975.5646 243.5247 -113471.6791 1052.3043 0.8531 0.0000 35319.6565 -53157.3013 309.4489 -88476.9577 -52972.5625 309.4078 -12001.2450 86.2386 453889.9304 -6.8755 -8.8682 SMD 3268300 -13.38 -1.57697 -27.0779 0 0 -78.9043 PRESSURE: 3268300 -11107.7 -11.9637 -339.856 -11.9637 -11485.6 -446.622 -339.351 -444.949 -12881.1 GPRESSURE: 3268300 1174.82 -125.717 -111.985 -20.0822 838.313 -212.76 -150.413 -126.382 -469.869 PRESSAVG: 3268300 719.365 49.3858 -10.5715 49.3858 308.631 -13.2956 -6.60233 -15.9277 -1038 GPRESSAVG: 3268300 717.993 48.0631 -11.8622 43.012 307.807 -6.89138 -5.62867 -19.817 -1039.53 ENERGY: 3268300 6466.7620 12294.5009 4985.2594 240.4466 -113482.8294 1181.0726 1.1006 0.0000 35143.2088 -53170.4784 307.9029 -88313.6872 -52984.3387 309.4678 -11824.7735 514.4228 453387.1202 -3.3355 -4.5762 SMD 3268400 -13.7798 -1.91435 -27.1035 0 0 -70.3499 PRESSURE: 3268400 -11337.5 -63.9845 -277.411 -63.9845 -12373.2 35.8317 -278.881 36.9821 -13546.4 GPRESSURE: 3268400 754.491 -4.1543 -13.7388 -130.806 -77.2179 -76.3751 124.831 105.577 -1570.8 PRESSAVG: 3268400 752.408 -13.3537 -44.9972 -13.3537 324.777 -15.3903 -41.3977 -20.0723 -1086.39 GPRESSAVG: 3268400 744.739 -19.115 -44.8942 -15.7618 330.025 -18.0117 -38.9922 -25.7454 -1092.65 ENERGY: 3268400 6472.5202 12217.5627 4943.8164 245.4760 -113223.2006 974.9806 1.3241 0.0000 35231.3671 -53136.1534 308.6753 -88367.5206 -52951.9040 308.7880 -12419.0308 -297.8436 455044.2128 -3.0675 -5.9625 SMD 3268500 -13.9143 -1.90707 -26.7314 0 0 -199.964 PRESSURE: 3268500 -11587.6 42.2335 -358.028 42.2335 -11850.6 -121.483 -363.013 -117.485 -12832.5 GPRESSURE: 3268500 743.973 105.452 -49.3377 69.0164 393.569 -79.1398 -193.068 -63.6589 -786.521 PRESSAVG: 3268500 656.181 48.9037 79.7317 48.9037 396.281 -90.9991 76.1699 -87.9185 -1033.2 GPRESSAVG: 3268500 675.46 61.2529 71.0363 59.8018 387.284 -89.8879 70.7019 -79.7077 -1035.25 ENERGY: 3268500 6382.2053 12195.0386 5029.2101 270.3089 -113532.4642 1241.1359 1.0337 0.0000 35253.5193 -53160.0124 308.8694 -88413.5316 -52973.0480 309.5467 -12090.2116 117.0072 453870.1836 6.4215 9.1647 SMD 3268600 -13.9192 -1.81577 -26.8676 0 0 -153.003 PRESSURE: 3268600 -11476 282.771 72.0469 282.771 -12412.2 -529.619 73.8084 -532.692 -13087.1 GPRESSURE: 3268600 758.024 282.198 39.9502 166.967 91.7532 -431.071 75.5788 -288.702 -949.686 PRESSAVG: 3268600 736.429 115.681 -62.4872 115.681 178.966 -132.943 -56.3733 -142.545 -1024.65 GPRESSAVG: 3268600 732.581 98.6286 -54.0836 110.28 190.348 -129.834 -56.2347 -149.514 -1013.17 ENERGY: 3268600 6370.4405 12362.7511 4942.8942 246.8948 -113176.2063 987.4267 0.5498 0.0000 35154.4273 -53110.8217 308.0012 -88265.2491 -52917.9614 308.6049 -12325.1064 -33.3028 454861.9491 -36.4194 -30.0799 SMD 3268700 -14.1406 -1.93956 -26.601 0 0 -245.942 PRESSURE: 3268700 -11874.8 18.0365 66.458 18.0365 -12095.8 -277.12 72.1747 -278.794 -13029.4 GPRESSURE: 3268700 602.298 140.004 90.2818 4.44773 278.261 -100.347 94.2975 -69.913 -880.034 PRESSAVG: 3268700 670.703 88.1247 -16.8237 88.1247 352.109 -89.4673 -12.1527 -89.2047 -984.231 GPRESSAVG: 3268700 665.936 99.1221 -10.8544 90.3053 348.861 -89.3027 -12.5146 -83.6718 -982.856 ENERGY: 3268700 6356.5179 12268.6001 4966.2676 247.4624 -113410.6346 1135.2855 0.5786 0.0000 35288.4053 -53147.5172 309.1751 -88435.9225 -52966.3966 308.9253 -12333.3063 0.1749 454306.2722 12.8605 10.6469 SMD 3268800 -13.5222 -1.83756 -26.8676 0 0 -153.682 PRESSURE: 3268800 -12145 178.554 -423.216 178.554 -12099.8 -364.29 -422.294 -368.416 -13913.7 GPRESSURE: 3268800 210.784 159.493 -226.183 102.802 226.315 -104.235 -114.788 -19.0857 -1580.34 PRESSAVG: 3268800 700.479 -13.9689 -58.6703 -13.9689 410.202 -37.5125 -53.9488 -42.0049 -1116.83 GPRESSAVG: 3268800 699.104 -11.4146 -76.01 -24.2237 409.28 -32.7315 -51.3986 -44.1314 -1114.94 ENERGY: 3268800 6442.2369 12301.1880 4955.9581 257.1551 -113390.4693 1070.9318 0.5825 0.0000 35182.7240 -53179.6928 308.2491 -88362.4169 -52999.5877 309.4055 -12719.4997 -381.0816 454550.1125 -2.0492 -2.1864 SMD 3268900 -13.9683 -1.74345 -27.1288 0 0 -63.3048 PRESSURE: 3268900 -11562.2 163.029 -175.312 163.029 -11593.3 -24.0986 -155.931 -43.8071 -12944 GPRESSURE: 3268900 723.084 82.2793 -51.5917 112.515 836.022 242.059 -99.0124 214.291 -668.105 PRESSAVG: 3268900 641.563 118.513 -85.153 118.513 358.081 49.2282 -76.7809 38.0336 -911.867 GPRESSAVG: 3268900 638.094 124.913 -77.1373 127.74 356.218 41.3432 -83.6177 44.2636 -907.991 ENERGY: 3268900 6451.6491 12251.8582 5006.5891 253.8676 -113560.4249 1287.0165 1.7761 0.0000 35218.8787 -53088.7897 308.5659 -88307.6684 -52913.9334 309.8999 -12033.1401 297.0004 454106.3833 29.2591 28.7736 SMD 3269000 -13.664 -1.95 -26.8233 0 0 -169.778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3269000 -11599.3 -46.9719 142.278 -46.9719 -11642 -55.2777 151.693 -53.6878 -12984.1 GPRESSURE: 3269000 771.942 -161.01 12.2665 2.26412 716.341 29.0053 195.627 36.5774 -1042.44 PRESSAVG: 3269000 767.77 48.6582 10.0338 48.6582 247.799 -106.08 18.5455 -105.653 -1061.17 GPRESSAVG: 3269000 769.334 44.8405 11.1762 49.9819 245.51 -107.414 19.5579 -128.617 -1064.95 TIMING: 3269000 CPU: 46116.4, 0.0229356/step Wall: 46116.4, 0.0229356/step, 25.4203 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3269000 6347.0191 12192.4734 4936.7369 242.3649 -113586.3352 1423.2424 1.7724 0.0000 35275.9018 -53166.8242 309.0655 -88442.7260 -52987.1905 309.4497 -12075.1312 148.6138 454849.2930 -15.2003 -16.7013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3269000 WRITING COORDINATES TO DCD FILE AT STEP 3269000 WRITING COORDINATES TO RESTART FILE AT STEP 3269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3269000 FINISHED WRITING RESTART VELOCITIES SMD 3269100 -14.1794 -1.79314 -26.9098 0 0 -140.057 PRESSURE: 3269100 -11221.7 73.0937 -32.7315 73.0937 -12232.8 -70.7336 -2.13491 -101.991 -13327.1 GPRESSURE: 3269100 997.812 -241.207 113.508 36.312 235.934 29.942 117.513 -5.95871 -1113.34 PRESSAVG: 3269100 745.047 -3.70326 63.9364 -3.70326 306.094 -108.892 79.815 -114.333 -1060.43 GPRESSAVG: 3269100 743.947 -1.39921 71.4467 -14.5084 309.834 -106.869 86.0106 -89.2901 -1059.97 ENERGY: 3269100 6477.9849 12117.4842 4944.6815 241.7374 -113721.7377 1356.8268 1.3408 0.0000 35302.2016 -53279.4805 309.2959 -88581.6820 -53095.1624 309.4005 -12260.5369 40.1358 454733.8331 -3.0974 -2.0630 SMD 3269200 -13.8385 -1.94097 -26.9131 0 0 -139.286 PRESSURE: 3269200 -11956.8 -173.897 -335.104 -173.897 -12324.2 -140.429 -327.641 -133.873 -13742.4 GPRESSURE: 3269200 347.624 -17.2715 -155.392 -28.6673 -343.873 -78.6851 -47.1288 98.3577 -1488.6 PRESSAVG: 3269200 789.924 2.33336 -101.278 2.33336 269.352 -42.9138 -87.8873 -49.6382 -1038.31 GPRESSAVG: 3269200 791.678 -1.27981 -98.0513 9.54617 268.166 -33.9301 -82.5043 -56.8039 -1043.99 ENERGY: 3269200 6402.4313 12246.4266 5003.3881 255.3645 -113049.2385 655.3615 1.6839 0.0000 35165.4668 -53319.1160 308.0979 -88484.5827 -53129.6713 310.3581 -12674.4771 -494.9488 455870.4414 6.9876 5.2854 SMD 3269300 -13.9946 -2.14668 -26.7871 0 0 -183.4 PRESSURE: 3269300 -11587.9 -291.583 -328.246 -291.583 -11989.1 -394.58 -320.199 -388.471 -13248 GPRESSURE: 3269300 1003.13 -125.384 -14.6508 -75.893 247.882 -149.172 -177.595 -304.326 -864.057 PRESSAVG: 3269300 795.27 -88.2643 -119.705 -88.2643 170.389 -89.3893 -111.803 -87.3762 -974.122 GPRESSAVG: 3269300 798.628 -89.5977 -120.291 -84.8496 169.797 -99.1855 -116.249 -94.4677 -971.307 ENERGY: 3269300 6464.9481 12087.6076 4899.2800 238.4261 -113461.6644 1148.1617 0.9594 0.0000 35278.4556 -53343.8259 309.0879 -88622.2815 -53161.3080 308.9059 -12274.9811 128.9848 455475.9424 -2.8210 -0.9609 SMD 3269400 -13.8845 -1.88307 -27.0104 0 0 -106.149 PRESSURE: 3269400 -11952.7 -209.33 -105.938 -209.33 -12117.8 -179.121 -102.785 -168.832 -13260.8 GPRESSURE: 3269400 461.326 -53.2938 -82.9468 48.6965 -9.78232 -46.6621 175.27 33.9713 -1021.46 PRESSAVG: 3269400 800.779 -43.6721 31.8736 -43.6721 289.523 -225.793 39.1847 -216.983 -1014.34 GPRESSAVG: 3269400 804.329 -41.8361 23.0422 -35.525 287.417 -218.08 36.1194 -198.127 -1016.91 ENERGY: 3269400 6469.8116 12318.2965 4989.1983 234.4031 -113603.1195 1265.4231 1.0341 0.0000 35103.3196 -53221.6333 307.5535 -88324.9529 -53029.5038 308.4272 -12443.7571 -189.9731 455988.1458 25.3197 24.9451 SMD 3269500 -13.7434 -1.73437 -26.7417 0 0 -199.845 PRESSURE: 3269500 -11405.1 -247.696 -357.646 -247.696 -11600.7 -364.07 -356.566 -359.27 -12519.6 GPRESSURE: 3269500 862.561 53.2651 -21.4399 -107.101 445.696 -19.8408 -304.907 -257.678 -456.531 PRESSAVG: 3269500 694.959 -56.9971 -1.78499 -56.9971 204.64 -91.3078 2.38165 -88.7883 -949.298 GPRESSAVG: 3269500 687.38 -57.3634 2.43818 -67.804 214.665 -87.7925 1.09417 -88.3598 -950.757 ENERGY: 3269500 6355.5738 12230.6622 4929.4054 246.4305 -113863.6690 1369.6847 0.5753 0.0000 35548.0429 -53183.2943 311.4498 -88731.3372 -52997.8661 309.5050 -11841.8114 283.9085 455724.4746 -16.5662 -16.2376 SMD 3269600 -14.1749 -2.38273 -26.5184 0 0 -277.77 PRESSURE: 3269600 -11825 -213.631 -312.235 -213.631 -11858.6 -326.659 -306.647 -328.459 -13357.9 GPRESSURE: 3269600 462.893 -50.1804 60.3093 27.3637 91.2765 -79.8196 -136.474 51.3856 -1199.39 PRESSAVG: 3269600 798.228 -130.676 -11.4994 -130.676 255.156 -261.16 -7.53747 -258.863 -994.242 GPRESSAVG: 3269600 799.925 -149.858 -11.2248 -113.539 251.099 -271.458 -7.27688 -275.343 -985.978 ENERGY: 3269600 6451.8678 12305.2878 4938.9731 249.9051 -113481.9401 1274.6200 0.4420 0.0000 35108.8527 -53151.9915 307.6019 -88260.8442 -52970.7954 309.5480 -12347.1574 -215.0750 455545.0902 19.7140 21.6819 SMD 3269700 -14.0714 -2.50709 -26.7148 0 0 -209.911 PRESSURE: 3269700 -10885.6 -393.011 -439.259 -393.011 -11917.9 -662.348 -430.024 -663.465 -12212.2 GPRESSURE: 3269700 1395.45 -237.029 17.2873 -103.277 598.169 -170.927 -125.276 -223.859 -406.612 PRESSAVG: 3269700 852.891 -28.263 -71.4697 -28.263 137.447 -223.19 -62.407 -223.463 -994.449 GPRESSAVG: 3269700 855.377 2.16829 -73.919 -46.638 137.201 -222.374 -55.4889 -212.158 -1003.55 ENERGY: 3269700 6357.7895 12175.1746 5003.0047 255.0359 -113473.4563 1248.5168 0.9244 0.0000 35309.1175 -53123.8927 309.3565 -88433.0102 -52937.3758 308.9907 -11671.8961 529.0021 454949.8815 -1.3706 -3.6571 SMD 3269800 -13.9049 -2.15966 -26.6721 0 0 -225.065 PRESSURE: 3269800 -11450.5 105.236 -209.127 105.236 -12908.8 -277.6 -203.575 -274.899 -13074.8 GPRESSURE: 3269800 759.923 54.5554 -240.798 40.7953 -645.674 -293.716 -137.816 -161.84 -1140.49 PRESSAVG: 3269800 889.871 45.8582 -26.9968 45.8582 78.1735 -158.546 -19.3387 -159.351 -952.06 GPRESSAVG: 3269800 885.32 27.9678 -34.2045 39.6129 88.7729 -170.7 -22.5106 -155.945 -952.864 ENERGY: 3269800 6418.1270 12401.8762 4979.9656 236.0391 -113544.9672 1179.3286 0.4886 0.0000 35200.3407 -53128.8015 308.4035 -88329.1422 -52943.3988 309.8617 -12478.0441 -342.0814 454762.6035 5.3284 7.0763 SMD 3269900 -13.8509 -1.98697 -26.6887 0 0 -219.667 PRESSURE: 3269900 -11294.5 202.197 -110.323 202.197 -12478.6 226.456 -112.554 235.72 -13561.1 GPRESSURE: 3269900 1036.74 104.148 -228.224 182.362 235.235 86.3835 -140.062 183.877 -1122.06 PRESSAVG: 3269900 962.241 -55.4106 -15.6494 -55.4106 -29.8073 -162.77 -14.8329 -158.474 -923.415 GPRESSAVG: 3269900 963.822 -53.3419 -6.64129 -53.8798 -29.6041 -149.564 -11.4514 -179.586 -917.188 ENERGY: 3269900 6434.3534 12387.9106 4919.5785 256.0979 -113525.8683 1218.0543 1.0426 0.0000 35228.8493 -53079.9817 308.6533 -88308.8310 -52891.9830 309.9669 -12444.7056 49.9717 455120.1258 3.0062 5.6763 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3270000 -14.0577 -1.81459 -26.8696 0 0 -157.164 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3270000 -11597.5 -7.63578 -220.122 -7.63578 -12502.4 -243.834 -212.93 -262.072 -13837.4 GPRESSURE: 3270000 816.286 -9.32693 -35.3926 79.9438 219.821 -165.105 -120.135 -227.844 -1498.01 PRESSAVG: 3270000 850.527 22.9271 -48.907 22.9271 132.632 -72.0221 -47.7727 -74.0371 -985.21 GPRESSAVG: 3270000 850.721 21.286 -46.8497 30.0522 125.726 -77.8881 -53.6678 -64.8783 -985.859 TIMING: 3270000 CPU: 46139.3, 0.0229048/step Wall: 46139.3, 0.0229048/step, 25.3798 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270000 6547.5382 12272.4873 4993.8162 251.7557 -113334.7598 1041.2216 1.6823 0.0000 35193.3833 -53032.8751 308.3425 -88226.2584 -52845.0894 309.8155 -12645.7699 -153.9671 456078.7291 -0.6833 -3.1376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3270000 WRITING COORDINATES TO DCD FILE AT STEP 3270000 WRITING COORDINATES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART VELOCITIES SMD 3270100 -13.6599 -1.83412 -27.0062 0 0 -110.057 PRESSURE: 3270100 -11530.8 455.97 96.3217 455.97 -12423.4 -118.308 98.3551 -113.927 -13306.3 GPRESSURE: 3270100 801.133 202.451 27.6004 130.113 154.232 33.2672 216.014 111.274 -1159.72 PRESSAVG: 3270100 833.299 36.4292 84.057 36.4292 135.457 -32.1354 90.2911 -41.997 -987.449 GPRESSAVG: 3270100 834.358 36.9352 85.1744 37.4995 124.675 -28.0399 78.285 -34.3822 -996.165 ENERGY: 3270100 6585.9077 12248.5555 4960.0803 252.6174 -113457.3195 1227.5416 0.6052 0.0000 35125.4153 -53056.5965 307.7470 -88182.0119 -52878.3896 309.9201 -12420.1561 -68.1192 455846.5325 -6.2311 -12.3772 SMD 3270200 -13.7009 -2.28286 -27.1415 0 0 -63.3827 PRESSURE: 3270200 -11041.8 -4.25541 85.4597 -4.25541 -12177.7 -144.009 85.5345 -145.645 -12980.5 GPRESSURE: 3270200 1130.08 -5.39414 90.6907 -206.435 339.829 -214.804 256.499 -170.626 -894.362 PRESSAVG: 3270200 862.713 5.49145 -1.90304 5.49145 165.054 -74.3615 -0.898125 -75.7338 -951.902 GPRESSAVG: 3270200 866.044 15.3448 -18.9802 3.7509 173.429 -70.9621 21.1732 -80.2726 -952.336 ENERGY: 3270200 6484.2960 12325.0858 4994.3347 239.9676 -113696.1292 1340.1640 0.3882 0.0000 35223.2144 -53088.6786 308.6039 -88311.8929 -52903.1992 309.8556 -12066.6667 191.8493 453954.2246 25.2885 29.0457 SMD 3270300 -13.2523 -1.72982 -27.1904 0 0 -46.7488 PRESSURE: 3270300 -10797.1 90.7925 207.438 90.7925 -12317.6 -228.644 206.863 -227.609 -12784.7 GPRESSURE: 3270300 1336.34 176.676 121.417 46.3471 77.2032 -200.173 283.655 -355.597 -994.963 PRESSAVG: 3270300 915.627 41.4484 49.7804 41.4484 181.881 0.595167 48.1075 -2.57547 -1149.93 GPRESSAVG: 3270300 912.291 42.6133 62.9855 43.0266 182.631 -4.96172 38.0695 0.802861 -1143.3 ENERGY: 3270300 6434.8482 12213.2949 4977.0998 253.6711 -113685.9911 1308.1897 0.3518 0.0000 35390.7956 -53107.7399 310.0721 -88498.5356 -52922.2461 309.6687 -11966.4575 139.5277 453880.3216 -17.4735 -16.1245 SMD 3270400 -13.8718 -1.69306 -27.2634 0 0 -21.746 PRESSURE: 3270400 -10787.2 56.8363 -327.292 56.8363 -11780 213.4 -312.908 191.254 -13250.5 GPRESSURE: 3270400 1184.78 58.7015 -203.171 -161.366 411.519 212.184 -53.3331 84.7455 -1126.24 PRESSAVG: 3270400 1025.39 -34.7646 12.2029 -34.7646 173.052 -20.4332 18.8425 -27.2213 -1158.41 GPRESSAVG: 3270400 1017.53 -36.3217 10.7873 -43.093 168.621 -16.8435 18.9714 -44.0988 -1159.72 ENERGY: 3270400 6448.7172 12261.2599 4986.4809 244.9971 -113764.5292 1344.1985 1.3167 0.0000 35295.7935 -53181.7655 309.2398 -88477.5591 -52994.0468 309.9712 -11939.2747 156.6871 453250.6336 13.3445 8.8111 SMD 3270500 -13.9912 -1.88963 -27.0413 0 0 -99.2644 PRESSURE: 3270500 -11591.3 -280.123 -38.6534 -280.123 -12516.5 -80.744 -33.5011 -85.3722 -13295.8 GPRESSURE: 3270500 450.827 70.3657 42.5634 -170.454 -234.052 -202.783 37.0535 -95.0874 -1198.94 PRESSAVG: 3270500 953.524 6.49419 39.9825 6.49419 217.625 -62.2805 50.4327 -71.482 -1149.92 GPRESSAVG: 3270500 954.502 5.60763 33.4536 15.5766 230.856 -63.8271 56.3666 -59.4196 -1147.69 ENERGY: 3270500 6374.2719 12397.5769 4921.4276 267.1036 -113503.8786 1099.9902 0.5838 0.0000 35257.8776 -53185.0469 308.9076 -88442.9245 -52989.3187 310.0121 -12467.8792 -327.3884 454077.5066 7.0779 12.5576 SMD 3270600 -14.3405 -1.92833 -26.9203 0 0 -141.645 PRESSURE: 3270600 -11096.9 -254.268 -111.197 -254.268 -11719.8 -83.8 -98.0052 -112.808 -12384.8 GPRESSURE: 3270600 1064.47 56.1381 -48.6155 48.0484 587.798 -16.0156 -163.652 40.8446 -461.148 PRESSAVG: 3270600 769.443 39.1189 82.1308 39.1189 175.953 -34.5019 90.6933 -50.7701 -992.373 GPRESSAVG: 3270600 776.714 32.3988 87.7171 38.7892 171.463 -34.8856 81.8969 -57.5729 -989.468 ENERGY: 3270600 6301.5178 12060.0857 4968.7820 234.1171 -113218.2182 1197.0771 0.5697 0.0000 35310.8456 -53145.2231 309.3717 -88456.0687 -52960.3240 309.4079 -11733.8447 397.0396 454669.2859 -15.6590 -13.7637 SMD 3270700 -14.7547 -2.21659 -26.6432 0 0 -238.231 PRESSURE: 3270700 -10912.6 -384.595 108.717 -384.595 -12132.3 -240.895 123.343 -256.571 -13230.2 GPRESSURE: 3270700 1177.3 -251.375 159.381 -206.348 320.069 -209.782 226.599 -174.524 -1025.67 PRESSAVG: 3270700 787.639 -34.8875 69.4583 -34.8875 231.548 -50.7402 80.9961 -68.381 -1041.62 GPRESSAVG: 3270700 784.315 -39.7378 73.4673 -23.343 229.776 -48.9343 78.3088 -59.6906 -1047.79 ENERGY: 3270700 6477.0800 12275.7934 4948.4044 246.0053 -114093.5033 1651.0898 1.5850 0.0000 35330.5195 -53163.0260 309.5440 -88493.5455 -52981.4259 309.5572 -12091.6983 157.2334 453956.4806 -7.4790 -11.2340 SMD 3270800 -14.4585 -2.35545 -26.5148 0 0 -283.205 PRESSURE: 3270800 -11675.9 112.131 77.5869 112.131 -12171.1 -235.037 86.4011 -235.475 -13045.4 GPRESSURE: 3270800 517.886 -3.73526 193.709 143.959 283.305 -303.161 141.99 -219.662 -778.95 PRESSAVG: 3270800 846.183 -103.841 172.533 -103.841 314.436 -36.7397 184.022 -41.0974 -1208.17 GPRESSAVG: 3270800 847.934 -94.9911 156.312 -114.672 307.625 -31.2371 195.043 -46.6479 -1200.13 ENERGY: 3270800 6410.7794 12284.9761 4946.4435 268.7338 -113624.6719 1107.8457 1.2025 0.0000 35454.8393 -53149.8516 310.6333 -88604.6909 -52959.1537 310.3941 -12297.4525 7.4136 454854.0960 -15.8502 -14.8568 SMD 3270900 -14.0328 -2.4417 -26.5812 0 0 -260.479 PRESSURE: 3270900 -11680.4 -475.227 302.618 -475.227 -12444.2 42.8305 307.628 46.1782 -13796.1 GPRESSURE: 3270900 284.469 -403.843 263.637 -262.249 -138.047 47.6139 52.7132 5.09628 -1558.82 PRESSAVG: 3270900 886.73 -85.9319 162.46 -85.9319 360.726 -49.7559 170.163 -47.4883 -1163.84 GPRESSAVG: 3270900 889.127 -94.4191 177.702 -82.944 364.795 -61.0065 154.049 -35.7089 -1173.65 ENERGY: 3270900 6537.1863 12231.7711 4900.6110 246.8656 -113520.0861 1026.7970 0.6197 0.0000 35396.4555 -53179.7799 310.1217 -88576.2354 -52992.3645 309.1866 -12640.2480 -470.7992 455371.3082 27.8730 26.7574 SMD 3271000 -14.1 -2.16564 -26.6143 0 0 -249.321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3271000 -11510.8 -493.538 277.427 -493.538 -12546.1 -266.727 279.353 -249.389 -14041.6 GPRESSURE: 3271000 1022.63 -237.228 -1.13614 -284.845 9.31917 -81.6728 252.199 -296.883 -1380.81 PRESSAVG: 3271000 832.353 -129.764 142.075 -129.764 252.884 44.8348 145.904 51.8901 -1204.15 GPRESSAVG: 3271000 828.929 -120.288 135.464 -135.919 251.47 50.3145 153.788 35.9443 -1198.21 TIMING: 3271000 CPU: 46162.2, 0.022904/step Wall: 46162.2, 0.022904/step, 25.3725 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3271000 6528.3800 12336.1325 4930.2332 248.5069 -113614.4885 1134.1586 0.9501 0.0000 35248.7007 -53187.4266 308.8272 -88436.1272 -53000.6043 310.3786 -12699.4867 -116.2882 455025.9350 -39.6393 -39.2705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3271000 WRITING COORDINATES TO DCD FILE AT STEP 3271000 WRITING COORDINATES TO RESTART FILE AT STEP 3271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3271000 FINISHED WRITING RESTART VELOCITIES SMD 3271100 -14.7136 -2.31332 -26.412 0 0 -319.956 PRESSURE: 3271100 -11357.7 -293.892 209.035 -293.892 -12171.1 208.608 216.007 225.98 -13634.9 GPRESSURE: 3271100 1036.24 -256.63 32.6163 -346.125 207.729 241.498 -38.3667 217.306 -1346.73 PRESSAVG: 3271100 964.953 -137.394 118.804 -137.394 241.529 -46.112 127.52 -33.9941 -1178.89 GPRESSAVG: 3271100 964.918 -149.076 111.522 -129.713 237.12 -47.3532 132.159 -38.0057 -1182.17 ENERGY: 3271100 6505.4106 12169.6682 4967.6877 260.7208 -113602.0549 1208.1691 1.4625 0.0000 35325.4640 -53163.4721 309.4997 -88488.9361 -52979.1672 309.8215 -12387.9178 -34.2536 454219.7006 9.1976 6.6211 SMD 3271200 -13.9631 -2.75927 -26.4584 0 0 -304.163 PRESSURE: 3271200 -11792 -129.772 383.433 -129.772 -12067.5 -90.2359 392.678 -86.2894 -13687.1 GPRESSURE: 3271200 449.676 -188.412 321.997 55.5488 -99.1622 -10.8292 239.565 -142.152 -1730.69 PRESSAVG: 3271200 942.884 -62.081 211.677 -62.081 268.159 -20.3456 218.679 -6.58271 -1183.04 GPRESSAVG: 3271200 940.364 -50.7079 225.17 -65.8056 261.836 -11.3665 216.635 -0.194492 -1188.75 ENERGY: 3271200 6449.3986 12298.9362 4944.1922 263.8612 -113592.0886 1071.4679 1.1049 0.0000 35412.3122 -53150.8154 310.2607 -88563.1276 -52961.3663 310.1617 -12515.4915 -460.0572 454697.2669 9.3350 4.4815 LDB: ============= START OF LOAD BALANCING ============== 46174.5 LDB: ============== END OF LOAD BALANCING =============== 46174.5 SMD 3271300 -14.0541 -2.39378 -26.2556 0 0 -374.995 PRESSURE: 3271300 -10784.8 -211.091 349.456 -211.091 -11623.4 -69.1316 361.698 -78.0896 -13308.2 GPRESSURE: 3271300 1399.04 -63.2319 179.537 -174.723 806.45 -173.645 294.299 12.3613 -839.319 PRESSAVG: 3271300 913.939 -120.125 136.505 -120.125 267.56 -23.3817 147.583 -27.2067 -1186.22 GPRESSAVG: 3271300 915.587 -121.435 137.951 -122.606 268.559 -30.3787 146.453 -26.6785 -1176.38 ENERGY: 3271300 6522.2763 12320.6777 4974.0753 239.5717 -113877.5222 1396.2218 0.6588 0.0000 35342.8699 -53081.1708 309.6522 -88424.0407 -52898.3657 310.3701 -11905.4697 455.3906 452962.5996 -1.5752 2.5902 LDB: ============= START OF LOAD BALANCING ============== 46176.8 LDB: TIME 46176.8 LOAD: AVG 1.51694 MAX 1.57151 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23398 LDB: TIME 46176.8 LOAD: AVG 1.51694 MAX 1.57151 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23398 LDB: ============== END OF LOAD BALANCING =============== 46176.8 SMD 3271400 -14.6194 -2.36543 -26.605 0 0 -253.959 PRESSURE: 3271400 -11448 263.297 348.221 263.297 -11939.9 -338.488 356.898 -354.848 -13380.4 GPRESSURE: 3271400 659.34 24.372 226.565 33.3084 408.033 -161.888 390.806 -126.237 -1096.28 PRESSAVG: 3271400 817.473 -95.1265 303.618 -95.1265 267.285 -127.817 314.761 -141.523 -1079.83 GPRESSAVG: 3271400 817.301 -87.1162 294.921 -114.295 280.773 -121.495 318.883 -135.567 -1086.91 ENERGY: 3271400 6391.0133 12159.1822 4994.4831 239.6115 -113664.2365 1217.1589 1.0287 0.0000 35601.9919 -53059.7670 311.9225 -88661.7588 -52875.9090 310.9486 -12256.1121 -9.6369 452960.2325 1.6442 3.7216 SMD 3271500 -14.7144 -2.59717 -26.5303 0 0 -280.236 PRESSURE: 3271500 -11670.5 137.29 -313.53 137.29 -12159.2 -88.9891 -307.647 -97.8717 -13483.4 GPRESSURE: 3271500 779.968 2.70275 74.742 -82.4096 -97.4085 69.5041 -171.558 -51.6992 -1270.49 PRESSAVG: 3271500 804.184 -70.8946 130.112 -70.8946 310.095 -79.7622 135.878 -93.5683 -1172.58 GPRESSAVG: 3271500 807.367 -87.6695 127.81 -44.371 306.396 -96.6329 131.766 -88.9298 -1165.23 ENERGY: 3271500 6514.8951 12360.6263 4994.9556 242.7187 -113248.3036 890.1023 1.0302 0.0000 35273.0669 -52970.9085 309.0407 -88243.9753 -52789.0332 311.1298 -12437.6862 -195.9761 453948.6143 -19.4342 -17.1572 SMD 3271600 -14.0929 -2.60023 -26.6154 0 0 -251.032 PRESSURE: 3271600 -11357.4 223.538 49.6638 223.538 -11424.5 -217.278 56.9383 -219.898 -13051.8 GPRESSURE: 3271600 1194.89 11.4357 86.5675 7.62993 713.581 -126.297 163 -98.0769 -647.228 PRESSAVG: 3271600 794.647 -85.7587 40.1714 -85.7587 225.098 -24.4012 46.1587 -29.992 -1057.31 GPRESSAVG: 3271600 804.817 -87.4624 45.6759 -91.8957 223.302 -18.2607 54.7612 -28.7098 -1064.07 ENERGY: 3271600 6373.4862 12314.5371 4988.7768 257.4860 -113498.7977 1148.7129 1.4119 0.0000 35404.2553 -53010.1315 310.1901 -88414.3868 -52832.1143 310.6672 -11944.5765 420.4139 452817.2197 -12.5202 -11.9844 SMD 3271700 -13.9766 -2.27175 -26.8082 0 0 -184.384 PRESSURE: 3271700 -11255.2 83.8471 9.66152 83.8471 -12203.4 135.453 19.2116 123.3 -13845 GPRESSURE: 3271700 981.599 126.645 71.8054 -86.0968 -37.3933 -102.162 27.5712 -70.6642 -1535.62 PRESSAVG: 3271700 872.335 -35.161 -35.9229 -35.161 346.043 -5.58935 -29.0008 -9.49099 -1236.72 GPRESSAVG: 3271700 863.923 -33.75 -23.3934 -33.7875 342.657 0.442006 -41.7739 -16.6715 -1230.53 ENERGY: 3271700 6446.9944 12237.0932 5003.7371 249.5342 -113398.2157 1224.6065 1.9171 0.0000 35199.9434 -53034.3899 308.4000 -88234.3333 -52848.3846 310.7778 -12434.5087 -197.1382 452978.6324 -6.1125 -7.9839 SMD 3271800 -14.1953 -2.38491 -26.5624 0 0 -270.143 PRESSURE: 3271800 -11208.7 -25.4722 0.909047 -25.4722 -12682.6 184.584 12.4883 171.54 -13380.2 GPRESSURE: 3271800 1169.63 187.317 -52.0402 20.3489 -67.9925 143.731 15.293 35.9201 -1225.04 PRESSAVG: 3271800 905.752 -27.8318 106.375 -27.8318 289.298 28.63 117.581 13.526 -1187.51 GPRESSAVG: 3271800 894.282 -18.4368 94.368 -35.2467 290.635 10.7942 121.292 3.51167 -1183.37 ENERGY: 3271800 6499.9745 12286.4793 4961.5932 248.2687 -113723.0429 1355.4148 1.2719 0.0000 35366.0022 -53004.0383 309.8549 -88370.0405 -52818.9589 310.3481 -12423.8523 -41.1336 452909.1582 2.5118 0.5162 SMD 3271900 -14.1986 -2.49959 -26.5407 0 0 -278.022 PRESSURE: 3271900 -11212 -345.442 106.268 -345.442 -11725.9 -178.89 117.966 -192.384 -13122.7 GPRESSURE: 3271900 1166.73 -22.2286 7.83137 -207.288 381.284 0.197703 152.233 -195.42 -1033.21 PRESSAVG: 3271900 832.902 -80.6548 99.1318 -80.6548 266.303 -74.7858 108.995 -86.7572 -1095.82 GPRESSAVG: 3271900 842.767 -78.5225 105.915 -79.4983 262.299 -54.5823 102.958 -75.7327 -1103.62 ENERGY: 3271900 6368.8684 12279.3556 4981.0977 245.9072 -113468.8379 1245.0692 1.5127 0.0000 35363.6531 -52983.3741 309.8343 -88347.0272 -52800.8536 310.5747 -12020.1926 171.6021 452881.5999 1.1275 0.4810 SMD 3272000 -14.4893 -2.17959 -26.5602 0 0 -271.602 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3272000 -10557.3 -304.579 259.854 -304.579 -11942.2 -259.143 266.134 -260.362 -13665.6 GPRESSURE: 3272000 1192.28 -138.716 302.252 -144.46 165.675 -59.5416 206.995 -115.59 -1279.27 PRESSAVG: 3272000 895.932 -17.6493 190.562 -17.6493 265.788 67.4341 200.072 58.575 -1213.94 GPRESSAVG: 3272000 897.927 -24.8027 179.234 -16.2651 270.416 60.7206 201.095 58.14 -1217.08 TIMING: 3272000 CPU: 46185.2, 0.0229379/step Wall: 46185.2, 0.0229379/step, 25.4037 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3272000 6468.2902 12341.7367 5006.0547 251.1559 -113534.8976 1192.1398 2.9402 0.0000 35334.7035 -52937.8767 309.5807 -88272.5803 -52753.9070 309.6838 -12055.0115 26.2296 453055.1180 -17.4082 -16.2454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3272000 WRITING COORDINATES TO DCD FILE AT STEP 3272000 WRITING COORDINATES TO RESTART FILE AT STEP 3272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3272000 FINISHED WRITING RESTART VELOCITIES SMD 3272100 -14.6022 -2.34021 -26.6258 0 0 -249.149 PRESSURE: 3272100 -11444.5 -53.8457 -87.093 -53.8457 -11709.8 170.958 -75.8736 167.344 -13079 GPRESSURE: 3272100 1011.28 -187.102 -83.4374 -85.565 578.508 140.262 115.824 35.0767 -776.59 PRESSAVG: 3272100 843.687 -45.3349 11.2713 -45.3349 348.121 58.6604 28.4639 49.2388 -1211.55 GPRESSAVG: 3272100 844.188 -43.9027 25.3408 -48.023 353.718 58.3456 33.1011 46.4073 -1200.97 ENERGY: 3272100 6473.4133 12186.7795 5001.9634 255.6652 -113673.8361 1295.2463 1.9577 0.0000 35548.3581 -52910.4524 311.4526 -88458.8105 -52727.4729 311.1095 -12077.7522 271.0676 453131.9680 -6.5794 -1.0206 SMD 3272200 -14.3352 -2.10585 -26.6069 0 0 -256.08 PRESSURE: 3272200 -12084.4 -275.38 97.9043 -275.38 -11962 -18.9078 111.142 -23.6969 -13389.2 GPRESSURE: 3272200 366.638 -317.418 54.8978 -253.029 349.753 -25.9089 56.7304 -104.94 -1199.46 PRESSAVG: 3272200 859.886 -38.7981 134.664 -38.7981 374.778 49.1524 153.486 31.9837 -1180.27 GPRESSAVG: 3272200 856.964 -33.8985 138.269 -33.1109 378.902 44.6845 152.428 32.9976 -1183.28 ENERGY: 3272200 6586.6357 12226.7340 4940.5834 248.2053 -113510.3762 1175.2827 1.9214 0.0000 35437.1801 -52893.8335 310.4785 -88331.0136 -52710.2702 311.2008 -12478.5286 -161.0238 454502.9434 18.1328 17.5280 SMD 3272300 -14.352 -2.03347 -26.4454 0 0 -312.518 PRESSURE: 3272300 -11724.7 -150.473 129.675 -150.473 -12164.8 91.5983 153.378 63.6214 -13185.3 GPRESSURE: 3272300 723.887 -126.237 -11.1528 -38.8972 188.255 153.693 -84.9744 -197.062 -1144.75 PRESSAVG: 3272300 895.442 -26.05 17.1089 -26.05 289.282 -29.0991 36.4822 -48.9493 -1132.45 GPRESSAVG: 3272300 897.792 -37.2087 8.1007 -24.2033 279.633 -26.5858 35.0461 -44.5832 -1137.47 ENERGY: 3272300 6439.3184 12384.3567 4909.3345 236.8949 -113290.2841 1134.2797 0.8562 0.0000 35312.0370 -52873.2066 309.3821 -88185.2436 -52688.4597 310.9874 -12358.2831 -77.5370 454523.1381 17.4242 13.3179 SMD 3272400 -14.3298 -2.04202 -26.7116 0 0 -220.387 PRESSURE: 3272400 -11536.3 -349.815 -93.5088 -349.815 -12178.3 303.958 -79.0884 289.128 -13092 GPRESSURE: 3272400 693.727 -261.55 -159.012 -131.881 353.681 227.621 -33.8988 246.367 -1161.03 PRESSAVG: 3272400 848.792 -52.8647 4.65884 -52.8647 244.945 116.038 23.373 97.7783 -1074.81 GPRESSAVG: 3272400 846.32 -43.6169 8.4781 -42.4448 249.136 120.683 27.8336 97.6935 -1072.85 ENERGY: 3272400 6399.3315 12443.0557 4911.8901 240.9735 -113282.0015 1042.9283 0.9588 0.0000 35335.7761 -52907.0876 309.5901 -88242.8637 -52718.5644 311.1581 -12268.8330 -37.8735 455256.3022 6.3096 7.5340 SMD 3272500 -14.4289 -2.2324 -26.3633 0 0 -341.742 PRESSURE: 3272500 -11647.2 -357.264 471.37 -357.264 -12259.1 161.126 473.546 154.522 -13585.9 GPRESSURE: 3272500 749.404 -112.646 227.4 -51.7196 130.216 91.1708 238.237 71.2541 -1123.72 PRESSAVG: 3272500 665.147 -119.701 94.0412 -119.701 332.049 102.338 95.9198 99.8762 -1000.25 GPRESSAVG: 3272500 669.911 -120.542 91.4298 -133.558 335.59 102.405 94.5239 89.8555 -1006.4 ENERGY: 3272500 6426.0743 12291.7733 4918.2805 244.3363 -113597.6133 1231.2743 1.1341 0.0000 35537.0502 -52947.6901 311.3535 -88484.7403 -52758.5764 311.2428 -12497.4024 -81.3671 454440.3641 -1.0185 -0.2998 SMD 3272600 -14.5058 -2.22735 -26.4921 0 0 -297.33 PRESSURE: 3272600 -11323.5 197.164 21.7773 197.164 -12166.9 267.703 27.9416 252.923 -13114.6 GPRESSURE: 3272600 943.359 31.7925 23.6522 319.078 178.029 198.659 -167.189 201.066 -820.752 PRESSAVG: 3272600 851.018 -119.295 3.71112 -119.295 288.905 76.1952 12.1384 62.154 -1112.19 GPRESSAVG: 3272600 844.869 -121.473 3.86426 -127.102 277.944 68.7732 5.71602 55.7477 -1100.72 ENERGY: 3272600 6364.0892 12250.4058 4944.3385 273.2475 -113392.3736 1148.6861 0.9494 0.0000 35434.3549 -52976.3022 310.4538 -88410.6571 -52781.1865 311.2001 -12201.6812 100.2124 455146.4576 9.2461 7.3630 SMD 3272700 -14.2239 -1.97376 -26.3536 0 0 -345.782 PRESSURE: 3272700 -11719.8 -273.149 389.325 -273.149 -11869 -3.79343 404.028 -30.3421 -13278.4 GPRESSURE: 3272700 641.541 -177.314 168.264 -184.513 515.812 31.6095 242.655 264.984 -1282.74 PRESSAVG: 3272700 861.768 -32.155 57.9371 -32.155 277.269 61.3428 66.9402 41.7376 -1124.57 GPRESSAVG: 3272700 859.883 -41.0608 60.6136 -27.1182 278.111 60.3913 69.1923 63.2847 -1124.69 ENERGY: 3272700 6397.6621 12236.2208 4947.7147 236.4205 -113435.8727 1167.3779 0.3185 0.0000 35453.8280 -52996.3302 310.6244 -88450.1582 -52799.0585 310.2385 -12289.0520 -41.7962 455227.0768 4.8220 4.4333 SMD 3272800 -14.2581 -1.98463 -26.7167 0 0 -220.002 PRESSURE: 3272800 -11337 -86.6666 128.76 -86.6666 -11792.9 -235.658 142.609 -265.076 -13545.4 GPRESSURE: 3272800 798.844 -115.413 186.068 106.868 226.739 -166.742 111.08 -111.87 -1514.45 PRESSAVG: 3272800 782.138 -109.12 7.82534 -109.12 413.877 66.2191 16.3665 48.5342 -1142.78 GPRESSAVG: 3272800 786.592 -106.532 7.7361 -113.078 416.786 72.7937 21.5101 33.932 -1147.67 ENERGY: 3272800 6468.4608 12269.4236 4879.7260 258.9304 -113321.9519 1160.5360 0.3505 0.0000 35361.1476 -52923.3770 309.8124 -88284.5246 -52727.8435 310.1718 -12225.1251 -162.9556 455223.8258 17.7451 18.5706 SMD 3272900 -14.0667 -2.01161 -26.7145 0 0 -221.115 PRESSURE: 3272900 -11523.2 36.8002 104.208 36.8002 -11828.6 -91.8154 101.669 -99.2895 -13394.9 GPRESSURE: 3272900 900.865 171.705 17.1871 59.8914 299.384 -16.0187 147.921 211.095 -1088.57 PRESSAVG: 3272900 783.28 10.5608 -7.56462 10.5608 241.646 -102.552 -6.18909 -110.579 -1066.27 GPRESSAVG: 3272900 780.452 31.3766 -6.03467 13.2783 246.271 -106.532 4.33074 -113.983 -1062.18 ENERGY: 3272900 6529.8569 12227.3203 4948.2167 254.7750 -113269.2270 1116.9183 0.3551 0.0000 35178.7051 -53013.0796 308.2139 -88191.7847 -52834.7666 310.2738 -12248.9119 37.2279 454822.2257 -13.7804 -11.8201 SMD 3273000 -14.1929 -1.98364 -26.7779 0 0 -199.438 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3273000 -11256 48.0028 322.272 48.0028 -11489.6 75.6643 324.845 67.3777 -13005.8 GPRESSURE: 3273000 992.172 -30.6396 189.172 -127.306 510.266 97.2885 77.0351 72.9366 -884.817 PRESSAVG: 3273000 748.043 -59.636 167.891 -59.636 472.963 26.9662 171.638 16.7159 -1189.26 GPRESSAVG: 3273000 747.206 -80.2693 162.692 -56.2944 474.706 27.8191 160.593 22.4808 -1194.17 TIMING: 3273000 CPU: 46208.2, 0.0229942/step Wall: 46208.2, 0.0229942/step, 25.4597 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3273000 6458.9708 12271.4797 4958.8064 260.3065 -113475.6988 1049.8491 1.0437 0.0000 35425.1459 -53050.0967 310.3731 -88475.2426 -52863.1664 310.3380 -11917.1273 205.8739 453926.4117 10.5821 9.2464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3273000 WRITING COORDINATES TO DCD FILE AT STEP 3273000 WRITING COORDINATES TO RESTART FILE AT STEP 3273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3273000 FINISHED WRITING RESTART VELOCITIES SMD 3273100 -14.1719 -2.20229 -26.2049 0 0 -398.846 PRESSURE: 3273100 -11038.9 337.97 16.0896 337.97 -11731.2 73.5589 21.2874 67.6668 -14103.4 GPRESSURE: 3273100 882.488 167.302 113.847 93.3562 154.335 222.494 297.761 63.4323 -1621.36 PRESSAVG: 3273100 788.151 -24.6815 57.7588 -24.6815 417.802 -6.72737 64.5934 -15.8067 -1166.97 GPRESSAVG: 3273100 795.598 -22.9293 55.221 -31.9343 413.715 1.22293 61.796 -22.5468 -1165.82 ENERGY: 3273100 6410.1039 12077.4471 5004.2704 276.5103 -112970.7511 857.5834 0.3671 0.0000 35294.7528 -53049.7159 309.2307 -88344.4687 -52852.7977 310.0003 -12291.1621 -194.8475 455480.3230 12.9946 14.4969 SMD 3273200 -14.0252 -2.28006 -26.719 0 0 -220.598 PRESSURE: 3273200 -11600.4 -93.4437 55.12 -93.4437 -11788.9 342.667 56.9028 336.483 -13303.5 GPRESSURE: 3273200 1022.04 233.448 214.079 79.4927 687.803 264.407 44.5294 224.738 -930.201 PRESSAVG: 3273200 688.84 -29.6135 97.684 -29.6135 414.866 9.85416 102.065 4.76016 -1214.96 GPRESSAVG: 3273200 684.511 -22.9912 102.166 -19.9272 425.694 -2.5115 101.572 12.4706 -1210.18 ENERGY: 3273200 6474.2422 12242.7063 4916.6341 279.9379 -113624.9805 1293.1423 1.0233 0.0000 35382.3049 -53034.9895 309.9978 -88417.2944 -52848.8690 309.8394 -12230.9249 259.8809 454156.7708 -37.0862 -33.3260 SMD 3273300 -14.0006 -2.07131 -26.5391 0 0 -283.439 PRESSURE: 3273300 -11589.9 -46.7706 262.822 -46.7706 -12106.2 -15.3915 264.315 -21.4318 -12952.9 GPRESSURE: 3273300 922.241 50.2979 273.5 86.6006 237.415 29.8051 194.959 -162.135 -681.732 PRESSAVG: 3273300 878.055 -43.8824 41.7114 -43.8824 345.061 93.3494 41.6837 86.3076 -1179.09 GPRESSAVG: 3273300 881.275 -46.8596 44.9478 -33.5362 334.054 100.1 39.221 83.6391 -1178.45 ENERGY: 3273300 6403.9227 12267.1592 4926.3468 259.3797 -113448.0926 1122.7229 0.6016 0.0000 35461.6689 -53006.2907 310.6931 -88467.9597 -52814.3232 310.3496 -12216.3396 159.3079 455093.9860 14.6765 12.2933 SMD 3273400 -13.8915 -2.44046 -26.5876 0 0 -266.949 PRESSURE: 3273400 -11605.3 86.1503 -128.048 86.1503 -12215.8 502.226 -123.766 486.501 -13638.2 GPRESSURE: 3273400 800.624 -198.473 -4.34259 -41.8666 239.442 447.018 83.7741 410.805 -1167.02 PRESSAVG: 3273400 732.246 64.8447 139.225 64.8447 436.776 38.6425 141.185 26.4278 -1157.63 GPRESSAVG: 3273400 729.216 70.0221 135.877 50.8821 433.62 43.6259 150.333 12.9362 -1164.88 ENERGY: 3273400 6414.7701 12208.5923 4910.0518 273.9927 -113573.0835 1361.8598 0.5420 0.0000 35453.8744 -52949.4004 310.6248 -88403.2749 -52753.6186 310.7128 -12486.4263 -42.3188 455051.9455 3.7981 -0.6821 SMD 3273500 -13.8461 -2.06159 -26.8782 0 0 -166.326 PRESSURE: 3273500 -11835.5 -184.25 51.0435 -184.25 -12072.5 110.957 55.618 102.453 -13150.6 GPRESSURE: 3273500 481.794 -132.518 25.1082 -181.282 274.515 174.633 67.0412 246.575 -1269.14 PRESSAVG: 3273500 754.697 -2.80651 150.288 -2.80651 313.736 19.7271 156.581 8.26468 -1039.03 GPRESSAVG: 3273500 752.555 -8.20035 149.17 1.64887 319.936 5.36513 149.095 30.5885 -1038.55 ENERGY: 3273500 6454.2112 12370.9966 4941.8031 237.5016 -113273.2988 1163.1567 0.6989 0.0000 35120.3724 -52984.5583 307.7029 -88104.9307 -52798.3117 309.8796 -12352.8536 -170.9429 455366.9079 9.8016 11.3122 SMD 3273600 -13.7561 -2.19181 -26.5817 0 0 -269.672 PRESSURE: 3273600 -11403.7 -385.13 1.82257 -385.13 -12027.6 -161.093 9.95329 -164.668 -13101.2 GPRESSURE: 3273600 924.776 -142.894 42.5541 -86.2542 391.664 -81.7824 170.095 -34.1754 -1345.66 PRESSAVG: 3273600 790.626 -99.842 201.568 -99.842 363.901 34.0046 209.538 28.7221 -1185.62 GPRESSAVG: 3273600 796.754 -88.2998 198.243 -98.3632 361.549 32.6204 210.383 24.2988 -1185.2 ENERGY: 3273600 6549.0541 12359.1802 4868.4703 255.0075 -113374.4697 1164.5147 0.2731 0.0000 35246.6361 -52931.3337 308.8091 -88177.9698 -52743.5219 310.1234 -12177.5144 -9.7384 455212.9071 -10.3635 -8.9649 SMD 3273700 -13.8747 -1.85085 -26.8502 0 0 -176.76 PRESSURE: 3273700 -11529.6 -621.905 -253.609 -621.905 -12044.7 269.774 -250.792 278.707 -13688.2 GPRESSURE: 3273700 755.644 -389.052 -8.1214 -226.989 -41.6434 183.793 -98.3097 151.559 -1409.07 PRESSAVG: 3273700 775.685 -85.0491 76.7857 -85.0491 247.594 -22.706 80.5958 -22.1242 -1036.47 GPRESSAVG: 3273700 772.056 -84.2239 75.9191 -98.9622 249.609 -10.0693 93.7185 -22.0959 -1027.7 ENERGY: 3273700 6469.5232 12205.3932 4980.0013 266.1173 -113628.9933 1302.2530 0.4032 0.0000 35369.1722 -53036.1299 309.8827 -88405.3021 -52847.9057 309.9323 -12420.8331 -231.6895 454880.5447 -4.3979 -2.0110 SMD 3273800 -13.8996 -1.8118 -27.3071 0 0 -18.3933 PRESSURE: 3273800 -11467.7 -487.619 -340.764 -487.619 -11961.1 394.415 -345.402 407.016 -13792.8 GPRESSURE: 3273800 795.594 -120.108 -124.018 -270.612 254.835 -74.7947 -245.389 48.6085 -1415.6 PRESSAVG: 3273800 797.374 -68.9321 2.32606 -68.9321 374.722 18.2089 8.36254 18.5511 -1079.89 GPRESSAVG: 3273800 790.087 -78.6862 8.17613 -52.0111 367.455 14.1085 12.7002 -5.62975 -1076.49 ENERGY: 3273800 6512.0505 12243.1477 4923.6572 232.9998 -113583.0734 1350.0711 0.9503 0.0000 35202.1244 -53118.0724 308.4191 -88320.1968 -52931.4816 309.9163 -12407.2108 -121.7246 455272.3243 30.7348 27.0177 SMD 3273900 -13.7188 -1.91373 -27.07 0 0 -101.077 PRESSURE: 3273900 -11264.2 -9.66153 150.399 -9.66153 -11864.6 -114.313 139.236 -97.7145 -13279.9 GPRESSURE: 3273900 1256.05 -5.82739 104.353 -75.0983 702.419 -74.0734 206.598 -50.6465 -811.586 PRESSAVG: 3273900 747.016 -8.70658 -58.6685 -8.70658 343.073 64.7749 -62.5455 74.6934 -1120.14 GPRESSAVG: 3273900 749.882 -9.57344 -58.1564 -10.7218 358.102 70.472 -64.902 94.3407 -1128.97 ENERGY: 3273900 6385.1580 12249.7163 4936.5812 248.4021 -113778.5309 1466.2092 3.0278 0.0000 35350.0188 -53139.4173 309.7149 -88489.4362 -52942.2981 309.2153 -12136.2307 382.2934 454745.7332 -10.0172 -6.9954 SMD 3274000 -14.0632 -2.04735 -26.9848 0 0 -131.03 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3274000 -12192.2 -42.7702 -75.5454 -42.7702 -12272.4 -325.135 -78.951 -316.009 -13625.5 GPRESSURE: 3274000 388.98 -121.051 55.6476 -65.1459 -1.52219 -218.206 -53.8524 -322.078 -1439.44 PRESSAVG: 3274000 666.353 -42.9258 -73.3798 -42.9258 345.66 26.1187 -80.7818 37.5464 -1019.19 GPRESSAVG: 3274000 670.293 -39.4239 -80.165 -53.4164 339.089 23.0046 -93.0912 43.1521 -1022.95 TIMING: 3274000 CPU: 46231.1, 0.0229103/step Wall: 46231.1, 0.0229103/step, 25.3605 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3274000 6482.0915 12159.5548 4866.6504 236.6155 -113250.1400 1076.3450 1.2409 0.0000 35228.8972 -53198.7447 308.6537 -88427.6418 -53006.3756 309.7905 -12696.6792 -350.6605 454972.5055 -2.3937 -4.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3274000 WRITING COORDINATES TO DCD FILE AT STEP 3274000 WRITING COORDINATES TO RESTART FILE AT STEP 3274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3274000 FINISHED WRITING RESTART VELOCITIES SMD 3274100 -13.8619 -2.19468 -26.8666 0 0 -172.436 PRESSURE: 3274100 -11965.2 -6.89277 -212.124 -6.89277 -11892.3 86.647 -218.605 103.64 -13671.5 GPRESSURE: 3274100 513.894 -118.363 -149.597 -131.524 322.595 145.984 -104.385 123.432 -1594.69 PRESSAVG: 3274100 691.027 -71.981 -76.4096 -71.981 400.651 -20.3115 -82.5105 -7.22753 -1012.99 GPRESSAVG: 3274100 696.512 -68.5769 -68.6326 -66.0612 393.933 -23.0992 -84.3594 -15.7349 -1012.56 ENERGY: 3274100 6582.4945 12388.4037 4937.3330 255.8546 -113254.2369 1059.1301 1.7585 0.0000 34876.7582 -53152.5044 305.5685 -88029.2626 -52971.2987 308.8927 -12509.7079 -252.7343 455798.7675 26.2309 25.9614 SMD 3274200 -14.1202 -1.86586 -26.907 0 0 -158.768 PRESSURE: 3274200 -11188.7 108.767 82.0094 108.767 -11866.3 -151.872 80.4574 -153.365 -13071.9 GPRESSURE: 3274200 1098.64 18.334 -213.141 -25.4851 554.704 -182.805 -30.4864 -10.6898 -1135.13 PRESSAVG: 3274200 768.097 -13.2133 9.84859 -13.2133 356.845 -10.4188 4.04012 2.677 -1209.41 GPRESSAVG: 3274200 756.112 -16.2844 4.57624 -16.4946 363.062 -5.84189 17.5715 6.28841 -1209.19 ENERGY: 3274200 6480.5752 12285.9044 4904.3105 246.2689 -113772.1250 1420.1759 1.0807 0.0000 35379.6500 -53054.1594 309.9745 -88433.8094 -52865.5579 309.9157 -12042.3322 172.7384 454435.2115 -28.1555 -30.0069 SMD 3274300 -14.219 -2.32797 -26.9706 0 0 -137.017 PRESSURE: 3274300 -11443.6 96.6853 -300.826 96.6853 -11313.3 -100.187 -304.484 -83.5236 -12844.6 GPRESSURE: 3274300 823.874 42.5325 -420.57 104.238 729.783 58.9596 -350.41 115.852 -713.599 PRESSAVG: 3274300 793.774 -50.4418 23.4098 -50.4418 293.975 -63.9426 29.5267 -66.4313 -1133.95 GPRESSAVG: 3274300 804.558 -39.0518 26.8503 -41.1583 291.521 -76.5008 29.1845 -66.4485 -1133.72 ENERGY: 3274300 6538.0652 12190.6453 4897.8320 232.1486 -113472.6280 1199.9640 1.4256 0.0000 35255.2971 -53157.2500 308.8850 -88412.5472 -52970.3389 309.9814 -11867.1693 280.0193 454968.2641 -15.4018 -12.5475 SMD 3274400 -14.0897 -2.53157 -26.7261 0 0 -222.285 PRESSURE: 3274400 -11156.2 -119.256 143.78 -119.256 -11512.9 -371.162 138.242 -360.341 -12939.2 GPRESSURE: 3274400 988.83 83.4141 123.307 90.8438 330.283 154.115 78.415 32.6999 -794.908 PRESSAVG: 3274400 729.774 7.43395 12.8312 7.43395 462.427 -71.221 11.5332 -57.1035 -1121.21 GPRESSAVG: 3274400 721.153 4.9722 11.5059 11.1432 472.943 -50.4581 -1.37472 -62.6465 -1114.37 ENERGY: 3274400 6399.9124 12206.1418 4940.4945 248.3057 -113586.1426 1439.4279 0.7941 0.0000 35203.8629 -53147.2033 308.4344 -88351.0662 -52960.8974 309.5153 -11869.4619 174.7351 455374.0674 23.6621 26.5745 SMD 3274500 -13.9157 -2.58368 -26.7028 0 0 -230.746 PRESSURE: 3274500 -11183.9 -38.6778 -10.6488 -38.6778 -11278.4 -435.759 -14.6088 -435.671 -13064.1 GPRESSURE: 3274500 1165.19 117.912 31.3699 68.3155 1169.95 -210.512 42.7015 -312.838 -632.101 PRESSAVG: 3274500 761.373 -3.58606 53.3381 -3.58606 335.731 -57.0133 47.1971 -52.6331 -1160.56 GPRESSAVG: 3274500 775.385 -11.0653 61.5948 4.70169 335.094 -63.6007 58.3739 -50.5467 -1169.92 ENERGY: 3274500 6412.4032 12127.5666 4954.7609 243.9705 -113755.5186 1476.4041 0.9893 0.0000 35389.6402 -53149.7839 310.0620 -88539.4241 -52955.1914 309.5636 -11842.1499 567.6825 455285.5132 -21.1519 -19.8130 SMD 3274600 -14 -2.35288 -26.9089 0 0 -159.476 PRESSURE: 3274600 -11529.3 -10.746 228.317 -10.746 -12180 -57.6736 220.642 -51.9336 -13480.3 GPRESSURE: 3274600 555.557 93.5451 268.937 -5.3518 228.426 -116.325 158.009 -84.3282 -1170.76 PRESSAVG: 3274600 793.91 8.34185 178.818 8.34185 275.983 -88.6973 173.44 -85.1924 -1089.6 GPRESSAVG: 3274600 789.953 8.29763 173.067 -5.5719 271.709 -96.8521 165.977 -94.0677 -1083.6 ENERGY: 3274600 6472.6139 12262.2655 4930.1849 243.4237 -113369.6690 1073.5135 1.6882 0.0000 35233.7765 -53152.2029 308.6964 -88385.9794 -52963.3220 309.2492 -12396.5163 -128.9269 456302.3376 -6.5695 -7.3140 SMD 3274700 -13.8438 -1.85676 -26.9272 0 0 -153.473 PRESSURE: 3274700 -12222.1 -44.2737 -7.4996 -44.2737 -12073.6 -146.745 -11.0603 -134.03 -13980.3 GPRESSURE: 3274700 225.98 89.0433 37.7371 -35.1157 189.706 -76.5652 16.4656 -6.70052 -1657.35 PRESSAVG: 3274700 731.598 -152.353 86.8868 -152.353 337.056 -109.036 82.737 -98.6074 -1054.09 GPRESSAVG: 3274700 735.119 -138.257 78.5927 -151.796 327.117 -114.149 87.1069 -94.1815 -1048.12 ENERGY: 3274700 6487.8914 12235.4729 4910.9269 252.6525 -113427.4089 1163.1724 1.0612 0.0000 35166.4807 -53209.7509 308.1068 -88376.2316 -53022.4440 308.8009 -12758.6693 -413.8890 456137.5011 4.8538 4.7059 SMD 3274800 -13.9936 -1.87276 -26.6351 0 0 -255.295 PRESSURE: 3274800 -11143.6 84.6354 456.26 84.6354 -12120.5 -72.933 461.808 -86.1014 -13209.2 GPRESSURE: 3274800 1175.08 109.237 173.069 44.9581 695.919 -94.181 328.251 29.8027 -860.949 PRESSAVG: 3274800 777.937 -57.7067 144.714 -57.7067 453.043 -67.912 144.028 -69.6851 -1183.03 GPRESSAVG: 3274800 767.796 -71.3549 148.976 -54.6934 455.589 -61.5388 136.582 -60.489 -1192.12 ENERGY: 3274800 6431.0746 12281.3056 4872.3009 263.7292 -113422.4472 1244.7290 0.7948 0.0000 35172.4318 -53156.0812 308.1590 -88328.5130 -52974.1520 309.0160 -12157.7930 336.6845 454652.6514 15.9830 10.4232 SMD 3274900 -13.7212 -2.15172 -26.4963 0 0 -303.879 PRESSURE: 3274900 -11864.5 272.693 140.947 272.693 -11410.8 16.6965 141.37 10.817 -13216.4 GPRESSURE: 3274900 744.029 192.619 203.575 160.38 831.138 -84.4594 -108.12 -155.059 -896.732 PRESSAVG: 3274900 768.643 -49.8743 248.797 -49.8743 345.621 9.12475 252.073 3.62038 -1150.74 GPRESSAVG: 3274900 773.83 -52.1168 244.479 -55.5865 340.8 23.7847 257.327 -7.96401 -1151.49 ENERGY: 3274900 6448.2800 12292.6678 4908.4725 250.7166 -113815.3972 1470.7496 0.7714 0.0000 35273.9067 -53169.8325 309.0480 -88443.7393 -52986.3132 309.5558 -12163.8925 226.1449 453551.0126 -12.1579 -12.2873 SMD 3275000 -13.8872 -2.1046 -26.7061 0 0 -231.332 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3275000 -11400.3 123.275 231.201 123.275 -11215.8 133.108 232.046 131.092 -12997.2 GPRESSURE: 3275000 465.16 42.4198 83.193 51.4487 694.728 -192.257 -125.156 -166.469 -812.692 PRESSAVG: 3275000 601.795 22.336 197.863 22.336 371.725 15.6256 199.892 11.3103 -1060.26 GPRESSAVG: 3275000 599.13 19.244 196.734 33.69 367.976 -3.47344 198.992 19.994 -1055.53 TIMING: 3275000 CPU: 46254, 0.022938/step Wall: 46254, 0.022938/step, 25.3848 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3275000 6392.4003 12237.1629 4994.1357 227.9261 -113348.4379 1021.4900 1.3360 0.0000 35312.7305 -53161.2564 309.3882 -88473.9869 -52965.4012 309.5202 -11871.1040 115.7321 454345.6311 -28.9149 -29.4738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3275000 WRITING COORDINATES TO DCD FILE AT STEP 3275000 WRITING COORDINATES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART VELOCITIES SMD 3275100 -13.5964 -2.05522 -26.5395 0 0 -289.54 PRESSURE: 3275100 -11073.2 -117.225 664.631 -117.225 -11252.6 143.756 672.5 147.873 -13272.2 GPRESSURE: 3275100 971.732 -138.481 480.246 -183.103 441.277 44.2321 465.367 194.842 -1125.59 PRESSAVG: 3275100 731.187 11.4466 203.581 11.4466 228.511 11.004 207.05 8.73622 -1019.6 GPRESSAVG: 3275100 735.009 17.0635 200.853 14.5755 240.398 21.8506 206.547 -0.923907 -1021.32 ENERGY: 3275100 6457.1233 12323.8843 4915.2690 241.9015 -113479.5507 1252.9598 2.1408 0.0000 35172.5020 -53113.7700 308.1596 -88286.2720 -52927.8348 309.9802 -11866.0185 95.8074 454627.2193 -19.9682 -15.3039 SMD 3275200 -13.8309 -1.96221 -26.6115 0 0 -264.899 PRESSURE: 3275200 -11665.3 -2.47039 100.731 -2.47039 -12035.2 44.1953 111.748 45.4181 -13756.7 GPRESSURE: 3275200 898.749 39.9801 249.364 61.139 135.036 138.893 217.85 30.8997 -1375.33 PRESSAVG: 3275200 778.494 55.9071 103.285 55.9071 277.237 -39.8781 126.468 -55.944 -1048.86 GPRESSAVG: 3275200 778.957 59.9491 114.885 48.2242 279.855 -40.361 122.874 -52.6593 -1044.71 ENERGY: 3275200 6480.5477 12141.6266 4989.9236 245.4435 -113523.5224 1255.7200 1.8000 0.0000 35383.0649 -53025.3962 310.0044 -88408.4611 -52834.4877 309.5537 -12485.7506 -113.8493 454540.0412 2.2900 4.6992 LDB: ============= START OF LOAD BALANCING ============== 46266.3 LDB: ============== END OF LOAD BALANCING =============== 46266.3 SMD 3275300 -13.9761 -1.97915 -26.6673 0 0 -245.844 PRESSURE: 3275300 -11284.6 -371.293 173.809 -371.293 -11409.4 -17.5452 182.321 -17.5996 -13046.8 GPRESSURE: 3275300 1097.91 -249.351 53.8544 -253.776 814.692 17.0092 231.578 -151.934 -963.364 PRESSAVG: 3275300 766.051 -56.484 136.206 -56.484 378.206 -87.5121 148.417 -88.7765 -1106.68 GPRESSAVG: 3275300 766.705 -55.7883 132 -61.5859 373.339 -92.0651 156.931 -85.3409 -1114.71 ENERGY: 3275300 6418.7479 12212.6181 4902.0201 244.3803 -113403.7099 1287.4704 0.9018 0.0000 35262.0860 -53075.4854 308.9445 -88337.5714 -52885.4878 309.5975 -11913.5679 316.4135 454842.2214 12.5265 8.4440 LDB: ============= START OF LOAD BALANCING ============== 46268.6 LDB: TIME 46268.6 LOAD: AVG 1.51815 MAX 1.55634 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23336 LDB: TIME 46268.6 LOAD: AVG 1.51815 MAX 1.55634 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23336 LDB: ============== END OF LOAD BALANCING =============== 46268.6 SMD 3275400 -13.6124 -1.98411 -26.7677 0 0 -211.307 PRESSURE: 3275400 -11485.1 -182.648 115.214 -182.648 -12236.7 -426.244 130.126 -422.882 -13134.5 GPRESSURE: 3275400 889.431 -132.927 102.634 -104.377 188.494 -566.38 212.623 -384.849 -929.632 PRESSAVG: 3275400 757.171 -0.178015 182.106 -0.178015 268.615 -112.003 202.901 -126.423 -1084.88 GPRESSAVG: 3275400 750.139 -1.20339 177.074 -2.0459 270.927 -105.265 204.27 -128.46 -1084.53 ENERGY: 3275400 6464.6250 12225.2394 4877.9846 243.5301 -113202.5865 1070.4117 1.7263 0.0000 35147.9788 -53171.0907 307.9447 -88319.0695 -52988.1825 308.7758 -12285.4570 49.4308 456188.9878 -19.6983 -21.1562 SMD 3275500 -13.5274 -1.66058 -26.9465 0 0 -149.569 PRESSURE: 3275500 -11824.2 -258.616 297.208 -258.616 -12641.9 -300.394 319.567 -320.004 -13302.8 GPRESSURE: 3275500 288.944 -64.3479 113.976 -269.817 -380.021 -49.3811 342.626 -185.869 -1169.64 PRESSAVG: 3275500 762.193 -74.5424 164.005 -74.5424 354.98 -70.2588 189.007 -88.3401 -1050.01 GPRESSAVG: 3275500 763.318 -78.0171 177.436 -62.4831 359.639 -79.4684 186.904 -78.489 -1053.26 ENERGY: 3275500 6482.2145 12378.7502 4932.4571 232.4608 -112917.3372 884.7329 0.9279 0.0000 34912.9615 -53092.8322 305.8857 -88005.7938 -52901.2930 308.9913 -12589.6445 -420.2389 457286.3206 22.3879 23.2326 SMD 3275600 -13.6673 -1.88664 -26.7038 0 0 -234.212 PRESSURE: 3275600 -11234.7 -626.415 -17.9738 -626.415 -12482.6 92.1126 -9.82198 99.5918 -13331 GPRESSURE: 3275600 866.12 -286.068 238.132 -369.811 39.6925 -13.7825 185.999 172.457 -1161.81 PRESSAVG: 3275600 788.495 -79.9698 105.055 -79.9698 252.734 34.1364 116.246 38.4418 -1130.71 GPRESSAVG: 3275600 784.503 -76.8845 101.228 -83.5207 248.969 35.3884 114.728 37.5373 -1126.34 ENERGY: 3275600 6515.4442 12242.5127 4906.9410 237.1195 -113441.5342 1247.7223 1.0935 0.0000 35216.6520 -53074.0491 308.5464 -88290.7011 -52896.1868 308.7390 -12349.4632 -85.3311 456606.7112 -29.8278 -30.9553 SMD 3275700 -13.8728 -1.84656 -26.5795 0 0 -277.74 PRESSURE: 3275700 -10910.6 241.963 -198.532 241.963 -12088.2 46.9063 -179.999 13.1447 -13664.4 GPRESSURE: 3275700 1099.22 157.277 -33.3536 244.5 439.693 51.8932 -21.886 11.6966 -1307.88 PRESSAVG: 3275700 1020.1 -106.229 34.1102 -106.229 158.592 -81.0989 45.1353 -85.8609 -1168.58 GPRESSAVG: 3275700 1012.72 -113.808 44.6399 -123.328 159.597 -84.205 44.9934 -88.9429 -1164.98 ENERGY: 3275700 6562.0416 12227.6985 4979.1598 225.4179 -113295.2949 1042.6730 2.4781 0.0000 35156.8032 -53099.0227 308.0220 -88255.8259 -52911.2895 309.2487 -12221.0970 77.0124 456847.7771 3.3718 2.4453 SMD 3275800 -13.7991 -1.90009 -26.6744 0 0 -245.108 PRESSURE: 3275800 -11118.5 -15.5516 178.323 -15.5516 -12539 160.015 183.831 156.399 -13561.7 GPRESSURE: 3275800 637.397 82.1149 269.426 239.972 -48.0655 0.369026 314.322 155.241 -1346.24 PRESSAVG: 3275800 981.508 -108.104 4.33094 -108.104 207.918 -116.917 11.3856 -124.622 -1140.35 GPRESSAVG: 3275800 985.779 -104.543 -6.11239 -95.7203 202.352 -120.111 14.9945 -121.475 -1137.38 ENERGY: 3275800 6489.3445 12260.4052 4928.3417 238.7720 -113370.8765 1025.6672 2.1672 0.0000 35287.9444 -53138.2342 309.1710 -88426.1786 -52950.5595 309.3196 -12406.3829 -252.3037 456965.7289 16.3570 16.9177 SMD 3275900 -13.8387 -2.13712 -26.5382 0 0 -292.767 PRESSURE: 3275900 -10643.8 -194.063 -199.117 -194.063 -12532.9 314.98 -203.852 318.173 -13535.8 GPRESSURE: 3275900 1093.42 37.2825 -231.618 -76.6213 26.6397 259.766 36.3052 255.833 -1406.75 PRESSAVG: 3275900 888.825 4.63887 -15.2034 4.63887 149.627 28.1217 -12.0157 18.0974 -1011 GPRESSAVG: 3275900 888.132 7.59011 -14.6762 3.38436 156.161 30.6402 -13.4136 20.2853 -1014.98 ENERGY: 3275900 6478.5220 12290.2483 4914.1814 270.7872 -113293.1633 992.8461 2.1065 0.0000 35151.3524 -53193.1195 307.9743 -88344.4718 -53007.7522 310.2701 -12237.5287 -95.5626 455798.4929 9.1513 9.7723 SMD 3276000 -13.8972 -2.62244 -26.2198 0 0 -403.756 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3276000 -11279.6 -161.572 50.7505 -161.572 -12033.6 -94.5711 49.0384 -93.2621 -13068.2 GPRESSURE: 3276000 725.33 -74.5675 37.7126 71.953 243.757 -125.147 88.2562 -71.6096 -1171.5 PRESSAVG: 3276000 843.384 -29.3767 25.4208 -29.3767 227.067 -87.3134 21.0675 -88.8175 -1102.48 GPRESSAVG: 3276000 844.392 -29.4847 25.0403 -36.3057 228.08 -72.5242 29.4424 -101.164 -1102.2 TIMING: 3276000 CPU: 46277, 0.0230385/step Wall: 46277, 0.0230385/step, 25.4896 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3276000 6503.0960 12340.0395 4983.3239 245.4364 -113361.6351 1076.4477 1.1790 0.0000 35036.7309 -53175.3816 306.9700 -88212.1125 -52995.8979 308.7031 -12127.1352 -67.4714 455289.3515 -10.6770 -9.9078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3276000 WRITING COORDINATES TO DCD FILE AT STEP 3276000 WRITING COORDINATES TO RESTART FILE AT STEP 3276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3276000 FINISHED WRITING RESTART VELOCITIES SMD 3276100 -14.0165 -2.84396 -26.4382 0 0 -328.228 PRESSURE: 3276100 -11271.9 -323.769 302.961 -323.769 -11949.8 -350.262 303.609 -343.551 -13316.8 GPRESSURE: 3276100 834.311 -194.848 307.018 -311.459 504.826 -109.168 148.861 -129.224 -1094.45 PRESSAVG: 3276100 845.003 -100.774 57.4519 -100.774 327.445 -74.0364 58.982 -68.3613 -1146.76 GPRESSAVG: 3276100 850.055 -118.881 66.3562 -101.721 324.158 -73.0604 43.4542 -67.4116 -1142.86 ENERGY: 3276100 6453.6092 12171.8374 4966.4965 264.7533 -113620.5372 1273.1203 1.8837 0.0000 35272.1541 -53216.6826 309.0327 -88488.8367 -53032.3578 308.2168 -12179.5039 81.5629 455679.5806 8.5626 10.4516 SMD 3276200 -14.1469 -2.72916 -26.7232 0 0 -229.547 PRESSURE: 3276200 -10885.7 -164.461 187.09 -164.461 -12210.1 -8.84319 177.634 -0.984992 -13036.2 GPRESSURE: 3276200 909.413 39.5641 27.9159 -4.57578 133.875 -120.192 156.658 8.61102 -688.566 PRESSAVG: 3276200 840.462 -90.469 62.569 -90.469 197.407 -28.0998 59.4812 -18.4706 -1099.36 GPRESSAVG: 3276200 840.074 -87.061 48.0578 -81.6052 192.637 -32.6178 64.8155 -17.8546 -1101.55 ENERGY: 3276200 6499.9854 12289.0814 4911.1360 240.1911 -113633.0949 1339.2239 2.4212 0.0000 35095.3819 -53255.6741 307.4839 -88351.0559 -53066.9252 308.6628 -12044.0215 118.2408 455815.7584 -20.4985 -22.9469 SMD 3276300 -14.3465 -2.6181 -26.7514 0 0 -220.111 PRESSURE: 3276300 -11159.6 -148.454 -168.714 -148.454 -12577.9 -42.5154 -178.943 -39.9926 -13451.7 GPRESSURE: 3276300 628.562 -155.713 -145.8 -121.04 -127.904 10.0585 -46.7621 -125.64 -1174.44 PRESSAVG: 3276300 908.646 -102.935 9.25247 -102.935 149.105 -98.8613 -0.0759341 -94.09 -1128.4 GPRESSAVG: 3276300 904.782 -86.6775 15.2177 -94.3016 151.067 -108.043 -10.3633 -81.8573 -1125.29 ENERGY: 3276300 6434.9324 12216.3488 4930.4155 239.6805 -113653.6594 1226.7918 2.4205 0.0000 35338.7912 -53264.2787 309.6165 -88603.0700 -53073.8853 308.8971 -12396.4018 -224.5942 456335.0349 -23.5495 -23.1479 SMD 3276400 -13.9372 -2.46796 -26.7638 0 0 -216.155 PRESSURE: 3276400 -11034.3 -5.03581 -234.693 -5.03581 -11535.9 -370.64 -241.031 -360.734 -13110 GPRESSURE: 3276400 984.133 28.6038 -48.8814 69.2976 740.011 -64.9055 -132.611 -221.936 -982.186 PRESSAVG: 3276400 986.405 -29.9176 -27.3699 -29.9176 199.877 -106.248 -38.8657 -97.9462 -1123.59 GPRESSAVG: 3276400 989.086 -30.1177 -26.7537 -35.0271 206.298 -101.966 -31.9444 -101.346 -1125.5 ENERGY: 3276400 6428.5590 12206.8037 5004.5913 239.5699 -113573.9376 1204.8929 2.1104 0.0000 35242.3878 -53245.0225 308.7719 -88487.4104 -53060.6610 309.2341 -11893.4007 247.3190 455693.7323 20.8973 23.2943 SMD 3276500 -13.8161 -2.52541 -26.9797 0 0 -141.478 PRESSURE: 3276500 -11488.4 -383.591 295.226 -383.591 -12180.3 -160.502 292.7 -139.107 -14132.3 GPRESSURE: 3276500 622.278 -44.4996 206.433 -14.0873 -15.4071 -75.0506 239.38 50.2535 -1726.42 PRESSAVG: 3276500 834.851 -114.18 40.891 -114.18 273.477 -84.7199 38.7616 -70.2035 -1020.9 GPRESSAVG: 3276500 836.259 -127.006 38.3147 -115.92 267.274 -86.5796 31.8755 -78.492 -1022.91 ENERGY: 3276500 6519.5542 12333.8664 4987.9192 242.4777 -113544.9680 1186.6601 1.5716 0.0000 35092.4761 -53180.4427 307.4584 -88272.9188 -52994.5137 309.4003 -12600.3169 -373.1827 456497.9044 29.1428 26.8750 SMD 3276600 -13.6074 -2.83326 -26.9402 0 0 -155.551 PRESSURE: 3276600 -10585.5 -717.348 -86.3173 -717.348 -11933.2 -55.7962 -96.1428 -32.2558 -13429.7 GPRESSURE: 3276600 1442.11 -306.507 -12.0903 -325.238 451.62 -24.9389 -35.1149 73.3932 -1006.37 PRESSAVG: 3276600 875.22 -138.394 -39.2139 -138.394 283.72 -43.6581 -44.1331 -20.5901 -1263.21 GPRESSAVG: 3276600 877.972 -132.525 -42.763 -143.792 287.545 -38.572 -24.4356 -15.8401 -1262.05 ENERGY: 3276600 6412.0790 12153.9219 4952.5328 252.1916 -113537.4458 1212.1107 2.9341 0.0000 35353.6200 -53198.0558 309.7464 -88551.6757 -53009.5023 309.5519 -11982.8212 295.7874 455296.4565 -34.7551 -32.1781 SMD 3276700 -13.4145 -2.50502 -26.7993 0 0 -204.858 PRESSURE: 3276700 -11308.4 74.2068 246.207 74.2068 -12074.4 -183.787 241.288 -168.698 -13351.4 GPRESSURE: 3276700 723.785 199.019 182.034 68.7624 355.946 -27.2798 12.8222 149.396 -1184.07 PRESSAVG: 3276700 930.537 -45.5667 -4.61955 -45.5667 293.667 -36.2406 -11.3502 -16.2474 -1176.85 GPRESSAVG: 3276700 922.252 -35.7648 4.72443 -53.1275 293.824 -40.6698 -21.8065 -8.28448 -1178.46 ENERGY: 3276700 6452.3674 12388.5723 5013.5917 251.5799 -113536.9843 1110.2238 3.2676 0.0000 35124.8021 -53192.5794 307.7417 -88317.3815 -53009.7455 309.4598 -12244.7742 -34.7804 454856.8721 15.7861 12.5381 SMD 3276800 -13.8081 -2.46118 -27.0766 0 0 -108.863 PRESSURE: 3276800 -11378.8 -45.5738 -333.919 -45.5738 -12479 43.3822 -344.922 56.511 -13454 GPRESSURE: 3276800 814 -270.222 -204.658 -15.3123 -25.439 212.095 -168.772 182.198 -1067.7 PRESSAVG: 3276800 932.414 18.1997 -32.0704 18.1997 244.379 59.6539 -41.3578 72.0688 -1208.95 GPRESSAVG: 3276800 938.92 0.0674362 -31.2071 28.7586 240.428 62.9281 -47.2555 64.4582 -1211.54 ENERGY: 3276800 6514.2861 12106.7899 4983.9326 252.6618 -113549.5441 1272.3296 3.4171 0.0000 35261.9500 -53154.1770 308.9433 -88416.1269 -52969.6498 309.1481 -12437.2708 -93.0450 455212.3205 -10.7203 -10.7304 SMD 3276900 -13.5163 -2.65675 -26.9965 0 0 -137.043 PRESSURE: 3276900 -10703.4 -238.313 60.7552 -238.313 -12300.3 -485.019 55.1717 -480.203 -13548.4 GPRESSURE: 3276900 1055.88 -87.0059 -24.6793 2.78838 381.61 -173.308 125.66 -60.1979 -1044.17 PRESSAVG: 3276900 843.533 -53.9465 -9.96638 -53.9465 286.875 -48.6725 -19.6573 -41.3641 -1200.32 GPRESSAVG: 3276900 839.04 -51.6558 -21.152 -50.7383 286.793 -50.8928 -14.6753 -39.5891 -1197.92 ENERGY: 3276900 6458.6351 12264.1110 4951.5024 257.9917 -113612.7067 1297.1621 1.4089 0.0000 35204.8521 -53177.0434 308.4430 -88381.8954 -52985.4852 309.2001 -12183.9982 131.1081 454417.6789 -23.3055 -24.0304 SMD 3277000 -13.6849 -2.59755 -26.5 0 0 -309.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3277000 -10841.6 -265.02 229.098 -265.02 -12053.1 -151.02 223.636 -151.124 -13176 GPRESSURE: 3277000 1070.99 -63.3427 245.871 -52.4307 445.933 -133.834 242.483 -158.206 -1022.01 PRESSAVG: 3277000 871.866 -1.47194 28.5986 -1.47194 218.716 -171.222 23.2185 -170.761 -1059.18 GPRESSAVG: 3277000 871.111 -0.523898 33.2165 -4.49897 227.336 -171.265 26.058 -177.495 -1069.44 TIMING: 3277000 CPU: 46300.1, 0.0230615/step Wall: 46300.1, 0.0230615/step, 25.5086 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3277000 6447.7826 12122.8211 4960.5709 249.2966 -113612.9373 1368.8572 1.2825 0.0000 35352.7267 -53109.5997 309.7386 -88462.3263 -52920.6819 309.4403 -12023.5645 164.9705 455110.3283 10.4671 9.6692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3277000 WRITING COORDINATES TO DCD FILE AT STEP 3277000 WRITING COORDINATES TO RESTART FILE AT STEP 3277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3277000 FINISHED WRITING RESTART VELOCITIES SMD 3277100 -13.6533 -2.35588 -26.8752 0 0 -179.897 PRESSURE: 3277100 -10848.3 -259.07 129.92 -259.07 -11914.7 159.031 123.861 160.318 -13395.4 GPRESSURE: 3277100 1061.56 -117.196 96.1489 -140.485 532.159 51.8006 -53.4248 -84.9031 -1038.19 PRESSAVG: 3277100 693.579 -161.984 60.7143 -161.984 367.924 2.72733 55.8379 2.69258 -1130.97 GPRESSAVG: 3277100 705.316 -162.565 67.0469 -162.127 355.469 -6.93743 58.6594 1.09113 -1123.54 ENERGY: 3277100 6456.1287 12277.8422 4987.6540 242.9099 -113355.9969 1154.9935 2.8262 0.0000 35090.6524 -53142.9901 307.4425 -88233.6425 -52949.1126 308.6510 -12052.8015 185.1745 455988.4955 -23.1555 -20.9169 SMD 3277200 -13.5793 -2.34773 -26.5416 0 0 -296.127 PRESSURE: 3277200 -11171.4 -55.5028 212.507 -55.5028 -11910.3 -79.389 213.368 -77.3023 -12785.8 GPRESSURE: 3277200 600.333 3.12145 293.509 -55.9852 380.98 -12.9669 34.355 48.5003 -1084.63 PRESSAVG: 3277200 832.68 -73.708 -11.2062 -73.708 240.554 -60.0977 -17.4268 -60.6268 -1065.92 GPRESSAVG: 3277200 828.932 -64.3936 -15.0091 -74.255 247.17 -52.9637 -24.2709 -61.2063 -1064.09 ENERGY: 3277200 6463.2510 12201.5759 4954.9366 272.0578 -113777.9000 1376.3529 2.3753 0.0000 35306.8114 -53200.5391 309.3363 -88507.3504 -53016.2922 308.5596 -11955.8212 -34.4381 455332.5010 2.4372 4.0044 SMD 3277300 -13.252 -2.34053 -26.7317 0 0 -230.428 PRESSURE: 3277300 -11521.5 29.486 160.077 29.486 -12002.6 122.16 161.254 128.633 -13123.6 GPRESSURE: 3277300 681.981 -11.9263 -87.6014 -171.101 -73.4877 57.4307 4.98738 -23.7775 -1098.36 PRESSAVG: 3277300 801.877 -102.432 64.5698 -102.432 285.891 43.1716 64.7383 48.2538 -1053.3 GPRESSAVG: 3277300 799.96 -98.0019 55.4837 -97.2153 286.193 44.8453 67.0512 49.435 -1050.97 ENERGY: 3277300 6428.9337 12208.7998 4945.8359 255.5541 -113345.8397 929.9883 2.3913 0.0000 35410.3368 -53163.9998 310.2433 -88574.3366 -52974.9967 309.3971 -12215.9067 -163.2899 455548.1763 11.4892 11.7276 SMD 3277400 -14.004 -2.41569 -26.297 0 0 -381.788 PRESSURE: 3277400 -12425.3 -126.017 392.317 -126.017 -11879.7 13.3295 399.552 20.25 -13009.9 GPRESSURE: 3277400 153.977 -70.7936 211.795 -258.178 344.578 182.555 387.661 19.0449 -1079.17 PRESSAVG: 3277400 697.641 -103.102 131.903 -103.102 366.674 67.1573 138.133 72.072 -1138.05 GPRESSAVG: 3277400 712.563 -108.472 140.728 -118.363 361.954 65.0997 134.317 75.8083 -1135.65 ENERGY: 3277400 6527.7232 12320.1496 4971.1583 246.0631 -113918.1377 1439.3882 2.5739 0.0000 35158.3700 -53252.7113 308.0358 -88411.0813 -53065.9731 309.3081 -12438.3159 -193.5400 453605.3183 -24.5793 -20.3777 SMD 3277500 -14.1529 -2.3684 -26.8881 0 0 -176.802 PRESSURE: 3277500 -12691.4 23.9 -39.4747 23.9 -12040.3 -41.3763 -36.29 -27.3573 -13249 GPRESSURE: 3277500 120.08 -52.223 50.9847 54.4594 166.26 -47.9643 -54.0756 -62.4612 -1359.32 PRESSAVG: 3277500 704.506 -35.0054 82.0814 -35.0054 299.923 -93.3616 87.4228 -82.2477 -1003.25 GPRESSAVG: 3277500 697.271 -39.5519 82.1991 -32.0928 304.362 -88.057 91.1347 -79.8906 -1007.78 ENERGY: 3277500 6452.5118 12352.5195 4962.9316 261.3641 -113273.9793 824.7185 1.5280 0.0000 35189.6629 -53228.7426 308.3099 -88418.4056 -53041.0791 309.8477 -12660.2312 -357.6583 455226.7871 0.3916 -2.0505 SMD 3277600 -14.0961 -2.34705 -26.8761 0 0 -181.32 PRESSURE: 3277600 -11544.1 -44.8103 -41.4088 -44.8103 -11976.5 6.81298 -44.4111 17.6652 -12962.9 GPRESSURE: 3277600 854.928 75.8271 -35.7955 3.76089 223.58 -76.4946 -19.152 90.0575 -904.025 PRESSAVG: 3277600 733.549 -10.4129 83.3106 -10.4129 269.139 49.9769 87.8933 53.4006 -953.958 GPRESSAVG: 3277600 732.43 -4.74809 88.1075 3.73243 265.173 54.7498 84.4006 47.0791 -955.799 ENERGY: 3277600 6411.5885 12361.3945 4974.8076 254.2908 -113694.5637 1123.4302 1.3259 0.0000 35340.2338 -53227.4925 309.6291 -88567.7262 -53039.7012 309.0086 -12161.1423 58.1610 454385.6245 16.2433 13.9346 SMD 3277700 -14.1932 -2.47718 -26.5296 0 0 -302.04 PRESSURE: 3277700 -11044.6 -396.857 237.653 -396.857 -11921.4 -94.1963 234.533 -94.7594 -12853.3 GPRESSURE: 3277700 1148.9 -245.388 331.905 -199.923 559.053 -136.382 331.82 -223.559 -736.472 PRESSAVG: 3277700 799.498 -54.8007 74.8431 -54.8007 254.217 -5.94205 72.1991 -0.0340901 -1105.26 GPRESSAVG: 3277700 792.964 -51.5195 65.3397 -63.7588 257.629 -7.60258 70.6651 -8.23226 -1098.08 ENERGY: 3277700 6395.4236 12241.3827 5023.2330 235.7797 -113620.2413 1388.6872 1.1624 0.0000 35186.9529 -53147.6198 308.2862 -88334.5727 -52961.3330 309.4737 -11939.7362 323.8282 454248.4829 -17.1806 -15.8292 SMD 3277800 -14.2614 -2.84403 -26.4564 0 0 -327.807 PRESSURE: 3277800 -11648 -598.26 -60.8502 -598.26 -11727.9 -147.899 -58.0524 -150.212 -13314.9 GPRESSURE: 3277800 653.251 -170.671 -9.33196 -157.395 510.529 -211.816 -114.282 -220.975 -1176.7 PRESSAVG: 3277800 848.451 -123.282 179.04 -123.282 352.415 3.35573 182.097 1.95822 -1097.66 GPRESSAVG: 3277800 843.244 -126.873 166.797 -132.301 357.982 -4.23713 180.144 14.8239 -1097.21 ENERGY: 3277800 6330.3439 12261.5814 4928.4770 260.2117 -113631.1391 1191.7062 0.9693 0.0000 35570.4931 -53087.3565 311.6465 -88657.8496 -52892.0434 309.4284 -12230.2729 -4.3073 454848.3483 34.4018 34.6729 SMD 3277900 -14.3254 -2.42371 -26.6695 0 0 -254.119 PRESSURE: 3277900 -11018.2 -640.479 -234.262 -640.479 -11541.6 -456.159 -236.466 -470.067 -13022.7 GPRESSURE: 3277900 1532.4 -223.176 62.7212 -213.61 808.278 -48.6828 -188.592 74.8904 -768.007 PRESSAVG: 3277900 760.286 -128.113 5.81521 -128.113 336.285 -4.72169 6.30638 -15.6249 -1162.33 GPRESSAVG: 3277900 760.229 -124.677 21.74 -124.31 337.159 9.03372 7.69836 -17.3584 -1165.08 ENERGY: 3277900 6494.5048 12337.7180 4930.2547 241.3021 -113870.9070 1403.6913 0.7137 0.0000 35370.2264 -53092.4961 309.8919 -88462.7225 -52909.5165 310.8657 -11860.8539 524.2246 454209.9241 -21.9197 -22.5634 SMD 3278000 -14.3893 -2.59781 -26.8093 0 0 -205.905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3278000 -11448.2 74.6062 6.47101 74.6062 -12287.4 44.6272 1.69684 34.83 -13203.3 GPRESSURE: 3278000 797.226 104.372 71.7488 149.228 194.179 10.3312 127.01 337.842 -1073.31 PRESSAVG: 3278000 823.537 -52.7867 -35.5315 -52.7867 340.911 -53.7123 -28.8247 -78.2091 -1133.81 GPRESSAVG: 3278000 822.914 -69.2479 -37.5497 -41.3312 338.9 -56.4217 -20.1506 -77.6193 -1132.52 TIMING: 3278000 CPU: 46323.1, 0.0229474/step Wall: 46323.1, 0.0229474/step, 25.376 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3278000 6484.7319 12184.5278 4936.6547 240.7707 -113364.0846 985.7367 0.9607 0.0000 35462.7896 -53067.9125 310.7029 -88530.7022 -52880.7700 310.0672 -12312.9815 -27.3019 454851.5451 10.2118 9.7632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3278000 WRITING COORDINATES TO DCD FILE AT STEP 3278000 WRITING COORDINATES TO RESTART FILE AT STEP 3278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3278000 FINISHED WRITING RESTART VELOCITIES SMD 3278100 -14.4781 -2.40925 -26.4851 0 0 -318.88 PRESSURE: 3278100 -11940.2 -142.165 216.519 -142.165 -12441.3 241.955 224.063 209.739 -13030.4 GPRESSURE: 3278100 132.523 -125.444 -101.514 -187.05 8.55072 240.292 10.3524 292.541 -1156.76 PRESSAVG: 3278100 738.567 -59.3038 18.3019 -59.3038 320.565 -4.2941 14.9815 -20.0115 -1006.98 GPRESSAVG: 3278100 741.385 -59.0509 8.643 -76.3457 318.156 -13.8644 2.23784 -24.7434 -1011.68 ENERGY: 3278100 6530.6808 12335.0722 5039.1561 259.7600 -113431.4371 1007.4406 0.9937 0.0000 35201.1091 -53057.2246 308.4102 -88258.3338 -52875.2565 310.0990 -12470.6652 -338.5607 453857.1594 17.3856 15.9526 SMD 3278200 -14.0746 -2.45315 -26.8437 0 0 -194.631 PRESSURE: 3278200 -11805.5 175.253 -42.3341 175.253 -12393.8 39.8169 -44.8049 40.8569 -13012.6 GPRESSURE: 3278200 181.39 240.99 -175.688 68.1108 356.855 -78.4706 -140.705 -60.7511 -1023.54 PRESSAVG: 3278200 745.268 -26.1263 -8.30294 -26.1263 295.62 9.06683 -9.55271 -2.24249 -970.982 GPRESSAVG: 3278200 738.038 -13.0689 -10.0093 -22.7081 299.608 8.6135 -1.01898 -4.04851 -971.367 ENERGY: 3278200 6454.5224 12266.4053 4965.2241 254.8916 -113380.2178 980.5254 0.8214 0.0000 35369.8878 -53087.9398 309.8890 -88457.8277 -52896.4430 309.7501 -12403.9775 -161.7657 454145.5594 23.3022 22.0928 SMD 3278300 -14.3409 -2.30086 -26.8642 0 0 -187.862 PRESSURE: 3278300 -11262.3 -76.1578 71.7361 -76.1578 -11397.1 229.535 90.1673 202.729 -13157.3 GPRESSURE: 3278300 1080.66 -166.035 -4.43113 -63.2178 1148.92 51.0903 107.201 202.93 -1254.93 PRESSAVG: 3278300 727.225 -66.4901 96.1165 -66.4901 367.367 68.8533 110.054 44.7748 -1063.31 GPRESSAVG: 3278300 732.689 -71.7405 97.5096 -52.8651 362.809 64.8714 107.181 55.5429 -1064.4 ENERGY: 3278300 6433.5399 12207.3303 4999.7014 250.9369 -113903.5059 1395.2439 0.8317 0.0000 35493.1303 -53122.7914 310.9687 -88615.9216 -52941.2588 309.6630 -11938.9287 324.8829 453394.6711 10.4259 10.3674 SMD 3278400 -13.8842 -2.77718 -26.5721 0 0 -289.682 PRESSURE: 3278400 -11343.7 -3.666 612.64 -3.666 -12539.9 -10.4459 616.696 -9.04154 -13482.2 GPRESSURE: 3278400 758.85 14.7402 562.608 58.8001 -174.675 -53.4198 508.728 -56.2199 -1571.2 PRESSAVG: 3278400 721.758 -37.4808 93.2989 -37.4808 416.486 -4.16516 93.0874 -3.84882 -1075.26 GPRESSAVG: 3278400 720.265 -41.5311 102.995 -36.8785 411.342 -0.823304 93.014 -9.12185 -1071.15 ENERGY: 3278400 6472.1391 12218.6491 4987.6709 263.4995 -113411.9972 1018.4051 0.7175 0.0000 35228.1592 -53222.7569 308.6472 -88450.9161 -53032.3890 309.8716 -12455.2714 -329.0084 455568.3526 20.9957 20.1505 SMD 3278500 -14.0365 -2.31834 -26.7829 0 0 -216.806 PRESSURE: 3278500 -11418.3 8.93753 385.441 8.93753 -12143.3 542.938 383.83 553.785 -12669.7 GPRESSURE: 3278500 1118.06 -141.303 189.858 -216.235 279.455 303.779 270.112 304.645 -566.584 PRESSAVG: 3278500 815.778 -55.9459 169.847 -55.9459 399.832 -35.4317 171.986 -29.3778 -1168.75 GPRESSAVG: 3278500 821.247 -47.8009 167.045 -67.1284 403.71 -36.9014 174.905 -27.3583 -1166.03 ENERGY: 3278500 6434.8976 12244.3503 4951.8462 252.9887 -113722.9199 1369.7813 0.8089 0.0000 35268.5168 -53199.7300 309.0008 -88468.2468 -53009.0576 309.3357 -12077.0806 276.9757 454029.2547 15.6192 19.6434 SMD 3278600 -13.8066 -2.26741 -26.8684 0 0 -187.441 PRESSURE: 3278600 -11223.4 169.778 106.604 169.778 -11652.2 11.5951 103.088 22.2219 -12473.7 GPRESSURE: 3278600 939.924 174.034 127.871 141.442 439.888 -56.3812 272.936 -64.1516 -717.551 PRESSAVG: 3278600 773.165 8.96101 149.033 8.96101 229.097 20.4272 147.68 28.9164 -1082.24 GPRESSAVG: 3278600 775.706 0.198105 153.038 12.7944 232.697 21.1194 144.613 23.1153 -1092.93 ENERGY: 3278600 6405.7619 12329.4349 4952.8384 244.6858 -113207.9536 995.3567 0.6151 0.0000 35171.3742 -53107.8865 308.1497 -88279.2607 -52916.9744 309.0968 -11783.1025 220.7535 454088.5601 -26.6598 -28.1772 SMD 3278700 -14.0887 -2.23626 -26.3461 0 0 -369.252 PRESSURE: 3278700 -11305.4 -335.674 68.8183 -335.674 -11780.6 -74.8154 77.6297 -87.2504 -12865.8 GPRESSURE: 3278700 1030.82 -264.962 149.373 -144.508 519.702 -91.5505 143.897 -182.122 -820.816 PRESSAVG: 3278700 823.607 80.6398 28.3785 80.6398 215.941 -8.2601 27.3396 -8.19454 -1073.22 GPRESSAVG: 3278700 821.784 77.3778 37.4156 83.639 214.658 -1.18852 25.2352 -2.61589 -1066.55 ENERGY: 3278700 6441.1628 12230.6997 4924.9114 251.3735 -113490.1788 1183.7380 0.8087 0.0000 35360.5946 -53096.8900 309.8075 -88457.4846 -52905.4422 309.5110 -11983.9293 243.2369 454327.0585 -11.2249 -10.0374 SMD 3278800 -13.901 -2.29613 -27.0973 0 0 -108.644 PRESSURE: 3278800 -11711.2 -53.7098 -11.3274 -53.7098 -12112.8 -127.355 -15.8257 -118.887 -13311.4 GPRESSURE: 3278800 660.984 254.239 254.462 79.7455 387.232 -125.856 232.483 -125.894 -1183.89 PRESSAVG: 3278800 829.086 -27.9538 42.2482 -27.9538 167.373 27.4896 42.9145 29.3149 -985.643 GPRESSAVG: 3278800 834.315 -19.2227 32.5741 -25.2975 162.124 22.8981 55.2272 22.4668 -980.727 ENERGY: 3278800 6477.9057 12398.3399 4881.9653 256.4737 -113726.0885 1310.0078 0.4902 0.0000 35259.2896 -53141.6163 308.9200 -88400.9060 -52955.7271 310.7499 -12378.4577 -45.2246 454636.6463 3.6054 5.2376 SMD 3278900 -13.9699 -2.37444 -27.1361 0 0 -95.4847 PRESSURE: 3278900 -11689.4 -558.496 -105.655 -558.496 -12366.9 172.944 -116.67 183.545 -13349.4 GPRESSURE: 3278900 713.83 -433.71 118.553 -351.544 -30.0834 114.462 105.848 87.2062 -1349.18 PRESSAVG: 3278900 776.557 -114.59 26.8834 -114.59 226.092 42.5454 20.7074 43.6209 -938.886 GPRESSAVG: 3278900 777.152 -113.611 25.2119 -121.846 228.281 48.0813 10.6744 43.2606 -943.311 ENERGY: 3278900 6568.7248 12297.0434 4907.5885 259.4080 -113551.2954 1127.2266 1.1214 0.0000 35261.4223 -53128.7605 308.9387 -88390.1828 -52938.1448 310.3995 -12468.5606 -221.8111 455293.6666 21.2539 20.7073 SMD 3279000 -14.3751 -2.34697 -26.5253 0 0 -308.028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3279000 -11754.8 -82.6076 -55.9027 -82.6076 -11843.6 56.8469 -31.1596 6.81105 -13110 GPRESSURE: 3279000 571.137 -6.65062 -15.6117 117.208 358.3 -70.4154 -106.547 -4.45112 -1079.07 PRESSAVG: 3279000 825.983 1.75858 124.092 1.75858 168.912 103.133 131.384 85.6232 -989.852 GPRESSAVG: 3279000 819.656 -4.39948 115.357 1.84626 175.49 102.233 143.195 91.8285 -990.962 TIMING: 3279000 CPU: 46346, 0.0229148/step Wall: 46346, 0.0229148/step, 25.3336 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3279000 6421.3491 12381.1575 4866.1269 242.9140 -113664.4023 1266.0252 0.9711 0.0000 35424.7240 -53061.1344 310.3694 -88485.8584 -52869.4765 309.6847 -12236.1443 -49.8787 455395.5614 1.6811 1.3950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3279000 WRITING COORDINATES TO DCD FILE AT STEP 3279000 WRITING COORDINATES TO RESTART FILE AT STEP 3279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3279000 FINISHED WRITING RESTART VELOCITIES SMD 3279100 -14.3068 -2.868 -26.5626 0 0 -295.424 PRESSURE: 3279100 -11652.6 -452.112 28.4896 -452.112 -12304.4 -17.4213 29.0207 -17.0302 -13120.2 GPRESSURE: 3279100 700.779 -268.748 33.9571 -263.629 330.904 77.0729 -15.7455 31.7477 -924.474 PRESSAVG: 3279100 710.293 51.0575 132.264 51.0575 224.577 100.236 131.676 94.5736 -1046.69 GPRESSAVG: 3279100 713.74 55.4195 133.585 51.2059 233.703 111.915 125.852 87.0742 -1046.09 ENERGY: 3279100 6469.6760 12351.0826 4952.5518 250.3722 -113557.7241 1111.2219 0.5824 0.0000 35399.1901 -53023.0471 310.1457 -88422.2372 -52834.9025 310.2979 -12359.0409 35.7362 455061.8192 -37.2724 -32.8835 SMD 3279200 -14.3065 -2.43112 -26.8577 0 0 -193.267 PRESSURE: 3279200 -11779.8 378.592 24.3056 378.592 -12777 139.886 38.023 117.184 -13921.4 GPRESSURE: 3279200 426.679 205.691 278.322 191.248 -202.574 139.758 -106.508 34.1754 -1800.4 PRESSAVG: 3279200 815.679 -27.2816 50.3389 -27.2816 198.534 26.9415 60.4067 13.0727 -950.302 GPRESSAVG: 3279200 817.692 -36.0705 60.4957 -24.041 182.487 1.42612 53.5935 14.7616 -945.893 ENERGY: 3279200 6379.2027 12347.1371 4958.6429 247.3033 -113509.4127 1101.0443 1.3435 0.0000 35475.6100 -52999.1289 310.8152 -88474.7389 -52802.2542 309.8193 -12826.0361 -525.4304 454451.2448 21.3037 18.0955 LDB: ============= START OF LOAD BALANCING ============== 46358.2 LDB: ============== END OF LOAD BALANCING =============== 46358.2 SMD 3279300 -13.9166 -2.43841 -26.7909 0 0 -216.81 PRESSURE: 3279300 -11253.2 106.587 39.9022 106.587 -12652.2 -203.664 38.5388 -202.302 -13030.3 GPRESSURE: 3279300 872.466 207.857 287.533 -70.9045 228.709 -127.425 129.106 -41.3704 -821.613 PRESSAVG: 3279300 751.349 -38.3322 -47.6223 -38.3322 123.536 -40.2708 -48.4232 -37.9382 -853.64 GPRESSAVG: 3279300 750.511 -29.1833 -44.2798 -53.0077 125.414 -29.6584 -44.8978 -36.9711 -866.047 ENERGY: 3279300 6468.5366 12341.8171 4945.5654 234.5657 -113617.8460 1041.6714 1.1726 0.0000 35570.4131 -53014.1040 311.6458 -88584.5171 -52826.7449 310.3762 -12311.8782 93.1870 453735.7205 7.0817 3.2923 LDB: ============= START OF LOAD BALANCING ============== 46360.5 LDB: TIME 46360.5 LOAD: AVG 1.51812 MAX 1.54782 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.235 LDB: TIME 46360.5 LOAD: AVG 1.51812 MAX 1.54782 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.235 LDB: ============== END OF LOAD BALANCING =============== 46360.5 SMD 3279400 -13.9541 -2.32422 -27.0102 0 0 -140.96 PRESSURE: 3279400 -11422.1 84.2812 80.5741 84.2812 -12291.5 -308.627 86.8582 -313.617 -13247 GPRESSURE: 3279400 820.995 174.347 94.6449 315.19 319.778 -112.629 392.549 -23.2992 -1142.76 PRESSAVG: 3279400 821.025 -2.09668 -31.0298 -2.09668 201.826 8.92153 -31.6517 14.0409 -902.813 GPRESSAVG: 3279400 808.956 -8.80278 -39.6176 11.7842 208.45 9.853 -30.5883 18.4609 -899.73 ENERGY: 3279400 6535.0977 12431.2256 4957.7255 233.1077 -113447.7387 1159.3162 0.6392 0.0000 35074.0403 -53056.5865 307.2969 -88130.6268 -52867.9719 310.3182 -12320.1969 -0.6612 453811.0653 40.0123 39.2253 SMD 3279500 -13.7513 -2.41157 -26.9492 0 0 -162.497 PRESSURE: 3279500 -11466 -169.208 298.135 -169.208 -12221.6 -196.205 300.498 -190.082 -13100 GPRESSURE: 3279500 986.122 5.5419 202.9 -64.1119 263.981 -66.6742 135.346 -89.9451 -1142.03 PRESSAVG: 3279500 818.234 -30.1925 71.0896 -30.1925 135.405 -24.8053 84.6571 -43.573 -962.048 GPRESSAVG: 3279500 830.16 -21.5917 75.3708 -26.6173 127.983 -25.3581 97.4523 -49.3273 -968.143 ENERGY: 3279500 6423.7053 12335.5511 5018.0432 254.9523 -113586.7944 1185.8862 0.5490 0.0000 35310.1039 -53058.0035 309.3652 -88368.1074 -52869.2766 309.4689 -12262.5272 36.0242 454446.9622 -2.8028 -3.3331 SMD 3279600 -14.0146 -2.33376 -27.2212 0 0 -68.3566 PRESSURE: 3279600 -11133.1 -191.051 217.059 -191.051 -12302 25.5404 227.329 -9.81196 -12578.6 GPRESSURE: 3279600 1010.53 -347.152 123.289 -301.949 240.61 181.35 105.744 7.05346 -641.575 PRESSAVG: 3279600 812.981 -40.1673 200.821 -40.1673 131.777 -22.6142 203.76 -30.4572 -988.14 GPRESSAVG: 3279600 804.235 -44.1809 188.984 -43.1999 132.588 -32.1278 197.222 -22.393 -992.623 ENERGY: 3279600 6411.8194 12311.9511 4988.4336 238.3645 -113731.8481 1378.5118 0.8711 0.0000 35237.4259 -53164.4707 308.7284 -88401.8966 -52972.9806 309.8972 -12004.6002 203.1893 453814.8552 -14.4606 -18.6001 SMD 3279700 -13.7544 -2.24657 -27.1109 0 0 -107.041 PRESSURE: 3279700 -11901.5 32.0033 153.635 32.0033 -12743.2 -437.736 154.823 -452.489 -12843.7 GPRESSURE: 3279700 218.934 -193.419 -113.77 -167.163 -180.42 -268.808 205.992 -125.047 -1031.63 PRESSAVG: 3279700 782.566 21.1958 105.023 21.1958 113.573 -103.988 103.601 -112.594 -871.644 GPRESSAVG: 3279700 782.187 24.6966 114.657 29.9454 116.286 -96.0574 107.001 -120.99 -864.102 ENERGY: 3279700 6499.3899 12259.9475 4952.4392 247.5432 -113628.0647 1204.0081 0.6404 0.0000 35257.4253 -53206.6710 308.9036 -88464.0963 -53019.7573 309.5712 -12496.1806 -331.0385 454856.7227 8.1650 11.4570 SMD 3279800 -13.3526 -2.39791 -26.5982 0 0 -285.485 PRESSURE: 3279800 -11298.9 343.323 406.674 343.323 -11743 24.7006 391.346 23.8287 -12757.9 GPRESSURE: 3279800 930.981 135.515 191.028 163.659 281.599 -4.94654 -71.2332 -19.6171 -877.624 PRESSAVG: 3279800 765.297 -91.6006 213.266 -91.6006 142.714 -91.8332 211.157 -111.183 -897.276 GPRESSAVG: 3279800 777.221 -91.6935 211.856 -108.54 136.171 -84.7926 197.598 -110.333 -889.638 ENERGY: 3279800 6439.1036 12185.6938 5004.5121 236.1459 -113793.7221 1222.2555 1.5706 0.0000 35482.6393 -53221.8012 310.8768 -88704.4405 -53029.2548 309.0915 -11933.2698 111.6517 454341.5455 3.5784 7.9179 SMD 3279900 -13.8194 -2.14557 -26.8845 0 0 -186.389 PRESSURE: 3279900 -11296.6 -386.599 415.303 -386.599 -12398.5 133.632 434.451 71.7176 -13122.2 GPRESSURE: 3279900 842.606 -65.9239 72.8458 -177.167 43.3903 354.402 77.18 121.811 -894.09 PRESSAVG: 3279900 863.536 -39.9869 174.185 -39.9869 83.2313 18.7395 173.428 -8.19874 -985.907 GPRESSAVG: 3279900 864.438 -36.6273 167.067 -30.3344 85.3484 7.89598 173.675 -14.1764 -981.788 ENERGY: 3279900 6363.0978 12313.6526 5051.8825 250.2228 -113739.9966 1197.8750 0.9517 0.0000 35293.3517 -53268.9624 309.2184 -88562.3141 -53074.4015 309.4874 -12272.4710 -2.6978 454533.1148 -13.0466 -10.6675 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3280000 -13.8205 -2.65042 -27.0625 0 0 -124.883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3280000 -11299.1 -323.738 -207.195 -323.738 -12677.8 -141.838 -222.788 -134.436 -12848.5 GPRESSURE: 3280000 812.856 -121.382 -247.01 -267.861 -126.661 69.7145 -343.932 -135.38 -615.62 PRESSAVG: 3280000 800.994 -189.924 -28.7437 -189.924 222.806 51.5164 -39.7055 47.4193 -1026.25 GPRESSAVG: 3280000 792.603 -191.399 -11.6585 -189.29 236.373 54.3268 -35.7408 59.4425 -1026.22 TIMING: 3280000 CPU: 46368.9, 0.0229165/step Wall: 46368.9, 0.0229165/step, 25.3291 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280000 6434.5739 12361.2388 4946.2804 260.5382 -113965.2668 1298.6886 1.7384 0.0000 35375.1393 -53287.0692 309.9350 -88662.2085 -53102.6894 309.7639 -12275.1317 23.5251 454451.5209 -0.8158 0.9190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3280000 WRITING COORDINATES TO DCD FILE AT STEP 3280000 WRITING COORDINATES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART VELOCITIES SMD 3280100 -14.3835 -2.60335 -27.0164 0 0 -141.236 PRESSURE: 3280100 -11769.8 -190.325 -74.1961 -190.325 -11772.9 15.2461 -71.0013 -4.7785 -13948.4 GPRESSURE: 3280100 597.493 -23.2221 -30.0928 98.6618 151.133 117.068 -94.1393 83.8532 -1476.42 PRESSAVG: 3280100 793 -128.437 -68.1305 -128.437 304.76 -94.6837 -83.471 -90.4334 -1098.01 GPRESSAVG: 3280100 793.629 -132.584 -65.1382 -140.259 293.649 -92.0528 -87.9457 -97.0264 -1102.64 ENERGY: 3280100 6405.5796 12370.0270 5019.6452 253.4536 -113742.4891 1360.0673 1.5547 0.0000 35135.7402 -53196.4215 307.8375 -88332.1617 -53017.7615 309.5196 -12497.0346 -242.5984 454543.4384 -0.0825 -5.1215 SMD 3280200 -14.268 -2.54467 -27.0585 0 0 -126.965 PRESSURE: 3280200 -11469 -200.923 -142.446 -200.923 -11455 85.7253 -144.703 70.4658 -12931.1 GPRESSURE: 3280200 990.808 23.458 -225.987 25.8579 834.579 -25.8751 -108.267 26.0814 -647.867 PRESSAVG: 3280200 827.588 -38.3911 -98.3289 -38.3911 348.653 84.3265 -96.2584 66.911 -1135.47 GPRESSAVG: 3280200 823.824 -25.7916 -119.929 -29.9727 347.71 67.2179 -80.6066 72.8011 -1136.83 ENERGY: 3280200 6343.3190 12361.6441 5028.8175 241.3057 -113663.7328 1185.8631 1.8632 0.0000 35221.8575 -53279.0627 308.5920 -88500.9202 -53099.1450 308.9924 -11951.7031 392.5063 453995.3310 13.5903 11.5694 SMD 3280300 -13.8049 -2.67042 -26.9175 0 0 -176.295 PRESSURE: 3280300 -11764.1 -259.29 -50.2096 -259.29 -12488.4 -51.2715 -60.486 -51.3781 -13264.3 GPRESSURE: 3280300 648.945 -147.396 -69.0148 -153.79 135.223 -63.5742 -123.204 -132.665 -1058.26 PRESSAVG: 3280300 777.073 -157.528 17.9328 -157.528 322.237 23.1027 1.24507 20.8126 -1224.44 GPRESSAVG: 3280300 791.815 -170.392 21.8819 -159.947 323.072 36.6222 -11.6079 22.1819 -1224.08 ENERGY: 3280300 6491.5328 12278.2113 4985.6177 237.7744 -113741.7561 1313.3146 1.0000 0.0000 35126.2587 -53308.0467 307.7544 -88434.3054 -53122.0053 309.4526 -12505.6169 -91.3641 453897.7436 -41.7089 -36.3979 SMD 3280400 -13.4111 -2.11848 -26.7856 0 0 -222.472 PRESSURE: 3280400 -11564.6 -165.27 -36.2918 -165.27 -12315.5 -239.067 -31.0894 -241.852 -13207.4 GPRESSURE: 3280400 832.211 -40.5767 -73.9291 78.1082 5.10969 -96.667 -45.9999 -140.321 -1209.97 PRESSAVG: 3280400 799.056 -124.552 -88.0525 -124.552 306.739 -140.241 -92.4145 -138.777 -1030.7 GPRESSAVG: 3280400 781.429 -122.973 -77.9244 -116.435 307.365 -129.882 -100.79 -143.462 -1034.93 ENERGY: 3280400 6383.8333 12315.0582 4917.3725 253.0051 -113416.7314 989.9251 0.9451 0.0000 35241.9983 -53314.5938 308.7685 -88556.5922 -53129.3341 309.5555 -12362.4770 -124.2173 453652.0356 25.0326 17.9554 SMD 3280500 -13.3759 -2.23313 -26.8002 0 0 -217.747 PRESSURE: 3280500 -11564.1 -60.9692 92.0125 -60.9692 -11738.9 -452.283 93.2984 -449.102 -12440.5 GPRESSURE: 3280500 999.305 30.118 12.2179 -20.8039 666.141 -223.499 34.1332 -162.603 -485.492 PRESSAVG: 3280500 791.655 -59.0934 171.759 -59.0934 285.06 -136.905 174.9 -139.113 -1134.85 GPRESSAVG: 3280500 797.172 -56.3971 160.736 -66.4869 281.977 -142.992 187.82 -125.43 -1134.14 ENERGY: 3280500 6368.9551 12231.5707 5007.3029 279.0297 -113920.1975 1259.4936 0.7565 0.0000 35457.2571 -53315.8319 310.6544 -88773.0890 -53125.7155 309.8898 -11914.5247 393.3179 451805.8235 -19.3786 -18.3299 SMD 3280600 -13.5422 -2.25342 -26.8955 0 0 -184.996 PRESSURE: 3280600 -11467.9 -255.772 232.637 -255.772 -11824.5 -122.734 232.731 -130.846 -13052.4 GPRESSURE: 3280600 535.59 -186.29 198.654 -236.918 243.896 -83.053 109.044 -135.719 -1041.15 PRESSAVG: 3280600 729.785 -75.6577 169.955 -75.6577 206.825 -71.8143 170.988 -75.9112 -1044.95 GPRESSAVG: 3280600 733.088 -79.9868 182.069 -82.4164 212.208 -69.0493 164.407 -91.0599 -1039.26 ENERGY: 3280600 6293.7469 12324.7675 4957.6300 237.2617 -113398.0145 982.8081 0.2204 0.0000 35207.9078 -53393.6719 308.4698 -88601.5798 -53202.1047 309.0811 -12114.9296 -87.2215 454067.1136 -36.1137 -31.3231 SMD 3280700 -13.3626 -2.67096 -26.7805 0 0 -225.275 PRESSURE: 3280700 -11394.2 36.8029 380.125 36.8029 -11602.8 -467.367 377.217 -476.922 -13393.9 GPRESSURE: 3280700 1030.17 81.2045 188.271 52.2474 612.408 -175.98 327.468 -135.656 -1075.86 PRESSAVG: 3280700 709.911 -140.33 67.6728 -140.33 402.597 -148.928 64.6077 -158.033 -1124.35 GPRESSAVG: 3280700 707.507 -144.634 69.1326 -130.131 399.426 -151.403 61.9428 -141.499 -1124.89 ENERGY: 3280700 6355.1509 12145.9206 4946.2756 256.0761 -113541.5045 1126.6798 0.6926 0.0000 35343.7288 -53366.9800 309.6598 -88710.7088 -53174.4985 308.9899 -12130.3155 188.9050 453132.3445 -3.9480 -5.9847 SMD 3280800 -13.4604 -2.72265 -26.7019 0 0 -252.946 PRESSURE: 3280800 -11310 -209.914 -117.758 -209.914 -11713.6 -301.808 -118.921 -306.016 -13320.8 GPRESSURE: 3280800 806.932 -228.64 -95.2479 -113.738 482.909 27.3728 45.2593 31.1646 -1116.4 PRESSAVG: 3280800 781.084 -54.7511 236.965 -54.7511 454.359 -39.0913 234.638 -47.6993 -1168.7 GPRESSAVG: 3280800 775.35 -52.8581 232.633 -65.8456 452.642 -37.7122 248.037 -56.2671 -1163.03 ENERGY: 3280800 6349.3494 12427.7889 4983.3757 261.8860 -113713.8566 1171.9171 1.4201 0.0000 35142.2731 -53375.8465 307.8947 -88518.1196 -53188.8662 308.6467 -12114.7833 57.8123 454031.6402 22.2466 21.6532 SMD 3280900 -13.6519 -2.21862 -26.8865 0 0 -189.161 PRESSURE: 3280900 -11599.9 -262.319 74.2566 -262.319 -12145.7 -207.023 99.5947 -241.426 -13221.4 GPRESSURE: 3280900 592.934 -151.466 46.9857 -166.16 271.858 -95.1493 -221.876 -211.009 -1136.76 PRESSAVG: 3280900 767.407 19.8137 175.969 19.8137 402.736 -99.5899 183.9 -112.662 -1125.16 GPRESSAVG: 3280900 780.438 8.45303 170.782 30.1395 402.991 -103.181 160.73 -120.13 -1130.3 ENERGY: 3280900 6471.7153 12183.9974 4988.2534 240.0630 -113544.3661 1127.7656 1.1864 0.0000 35107.3627 -53424.0224 307.5889 -88531.3850 -53243.8648 308.7502 -12322.3278 -90.6557 455212.5299 14.9933 17.7111 SMD 3281000 -13.3512 -2.66725 -26.8314 0 0 -208.633 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3281000 -11901.4 -139.507 305.228 -139.507 -12674.6 -209.679 313.547 -209.368 -13767.4 GPRESSURE: 3281000 621.501 -246.784 223.778 -164.645 133.011 -53.4251 283.95 -9.67196 -1280.37 PRESSAVG: 3281000 738.58 -158.874 17.5357 -158.874 370.373 -125.089 25.8101 -129.49 -1241.07 GPRESSAVG: 3281000 734.614 -143.481 14.7149 -152.901 374.808 -116.458 31.7819 -132.249 -1241.33 TIMING: 3281000 CPU: 46391.8, 0.0228753/step Wall: 46391.8, 0.0228753/step, 25.2772 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3281000 6425.0702 12215.1873 4967.2810 256.9949 -113644.2828 1043.5942 1.5122 0.0000 35247.1140 -53487.5289 308.8133 -88734.6429 -53299.4112 308.4973 -12781.1248 -175.2852 453738.8934 -44.0376 -43.9690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3281000 WRITING COORDINATES TO DCD FILE AT STEP 3281000 WRITING COORDINATES TO RESTART FILE AT STEP 3281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3281000 FINISHED WRITING RESTART VELOCITIES SMD 3281100 -13.7701 -2.74386 -26.6353 0 0 -277.133 PRESSURE: 3281100 -11457.3 -300.317 188.854 -300.317 -12199.5 -157.476 200.154 -151.06 -14021.4 GPRESSURE: 3281100 1039.95 -196.398 219.595 -114.095 363.942 -0.200922 328.391 -246.436 -1657.06 PRESSAVG: 3281100 826.837 -125.518 72.5753 -125.518 430.722 -58.7431 83.1975 -56.4218 -1251.76 GPRESSAVG: 3281100 812.34 -125.542 77.6699 -129.026 433.708 -68.4076 91.5255 -49.0137 -1250.46 ENERGY: 3281100 6448.6423 12282.3532 4964.0851 254.7975 -113824.0609 1145.6503 1.6936 0.0000 35134.9831 -53591.8559 307.8309 -88726.8390 -53405.8229 308.7407 -12559.3939 -84.3904 454308.4753 1.9321 -1.4696 SMD 3281200 -13.8576 -2.69867 -26.7607 0 0 -233.906 PRESSURE: 3281200 -11500.9 -116.062 117.05 -116.062 -12588.1 -135.565 125.258 -126.606 -13311.7 GPRESSURE: 3281200 787.239 -274.221 354.459 13.5243 91.765 -124.318 31.0285 -277.516 -1152.99 PRESSAVG: 3281200 791.398 -96.1313 92.7162 -96.1313 331.031 -89.4787 101.793 -81.3118 -1189.98 GPRESSAVG: 3281200 795.982 -96.577 98.8429 -92.7759 327.176 -75.4071 108.2 -99.8175 -1186.93 ENERGY: 3281200 6432.5377 12261.1432 4965.9261 225.6878 -113632.5906 1208.4961 1.9985 0.0000 34874.3674 -53662.4339 305.5475 -88536.8013 -53480.1041 308.3053 -12466.8805 -91.3271 454376.9255 -22.5163 -21.2582 SMD 3281300 -13.8481 -2.6204 -26.4123 0 0 -355.297 PRESSURE: 3281300 -11187.1 -233.292 275.454 -233.292 -12025.3 72.9878 292.043 88.0828 -14119 GPRESSURE: 3281300 1109.97 -384.177 -51.1579 -162.169 443.965 -21.6207 257.818 216.957 -1584.33 PRESSAVG: 3281300 864.193 48.588 42.0496 48.588 414.764 -8.39878 51.4667 10.0006 -1173.9 GPRESSAVG: 3281300 859.929 52.6107 42.1986 41.4418 417.315 -25.5606 32.8801 24.2951 -1171.74 ENERGY: 3281300 6439.5872 12331.1408 4955.3369 247.3172 -114004.7476 1263.4521 3.6359 0.0000 35163.3962 -53600.8812 308.0798 -88764.2774 -53420.3941 308.0133 -12443.7880 -10.1319 454005.5313 35.0204 35.1673 SMD 3281400 -13.8496 -2.779 -26.2807 0 0 -401.336 PRESSURE: 3281400 -11492.6 -373.256 -21.3671 -373.256 -12496.2 -160.004 -2.07193 -150.43 -13593.4 GPRESSURE: 3281400 842.344 -159.429 -143.813 -208.842 98.9557 115.843 -0.389484 199.399 -1014.61 PRESSAVG: 3281400 808.109 -56.2483 74.7922 -56.2483 391.806 -50.4748 90.9956 -34.7285 -1230.86 GPRESSAVG: 3281400 812.386 -53.7731 65.5967 -55.0273 385.694 -45.4844 93.4729 -35.4467 -1238.24 ENERGY: 3281400 6477.2210 12191.4550 5001.1624 252.4839 -113697.6261 1075.9300 2.5911 0.0000 35180.3841 -53516.3986 308.2286 -88696.7827 -53333.1517 308.8722 -12527.4065 -24.4383 453624.5447 -10.3139 -13.3875 SMD 3281500 -13.7143 -3.31583 -26.3401 0 0 -381.048 PRESSURE: 3281500 -11933.4 -27.5101 170.377 -27.5101 -12325.8 -430.573 186.833 -427.624 -13695.1 GPRESSURE: 3281500 432.408 87.3061 188.103 279.869 131.202 -167.488 246.861 -121.615 -1279.54 PRESSAVG: 3281500 887.177 -68.7953 99.5982 -68.7953 247.022 2.3013 117.958 10.2787 -1135.36 GPRESSAVG: 3281500 883.813 -76.5402 107.757 -70.0953 250.365 4.57902 133.604 14.1643 -1136.25 ENERGY: 3281500 6435.6334 12276.6386 4997.6649 257.8417 -113645.3488 1004.4502 1.2542 0.0000 35138.9046 -53532.9612 307.8652 -88671.8658 -53348.5252 308.9597 -12651.4480 -238.6436 453573.6523 -0.3863 -0.6898 SMD 3281600 -13.9113 -3.12466 -26.6379 0 0 -277.939 PRESSURE: 3281600 -11484.8 -549.297 435.227 -549.297 -11938.7 146.168 453.434 153.316 -13594.7 GPRESSURE: 3281600 684.857 -241.141 415.903 -69.8085 300.503 78.8136 386.51 -16.3565 -1441.86 PRESSAVG: 3281600 856.482 -103.253 166.403 -103.253 379.268 -3.46891 181.85 3.46399 -1130.76 GPRESSAVG: 3281600 863.994 -108.273 169.245 -94.0462 373.49 -10.6177 168.97 -5.26156 -1137.69 ENERGY: 3281600 6330.1734 12252.2520 5002.1185 272.5662 -114079.8992 1423.2607 1.8201 0.0000 35370.3020 -53427.4062 309.8926 -88797.7082 -53235.5530 309.5627 -12339.4159 -152.1663 451591.9604 34.9957 33.2646 SMD 3281700 -14.0577 -2.81972 -26.8209 0 0 -214.71 PRESSURE: 3281700 -11310.8 -176.871 110.23 -176.871 -11606.1 106.751 123.686 110.804 -13643.1 GPRESSURE: 3281700 999.503 154.422 -54.5567 72.6517 571.028 -63.3609 115.43 -37.1889 -1120.88 PRESSAVG: 3281700 859.375 -42.6705 114.997 -42.6705 344.497 -31.4505 131.979 -29.145 -1221.03 GPRESSAVG: 3281700 859.176 -41.7323 104.023 -44.1929 352.356 -32.6303 133.033 -21.325 -1216.97 ENERGY: 3281700 6449.7529 12251.5988 5024.0951 242.8936 -113505.2213 955.2898 0.9644 0.0000 35289.8672 -53290.7593 309.1879 -88580.6266 -53113.6529 309.4822 -12186.6755 149.8841 452863.2153 -5.7194 -1.8141 SMD 3281800 -13.8676 -2.4177 -26.7789 0 0 -229.655 PRESSURE: 3281800 -10917.2 -222.146 -105.272 -222.146 -11693.7 -190.36 -90.4492 -186.582 -13008 GPRESSURE: 3281800 1467.5 -201.424 31.4891 -55.649 572.687 -91.8997 105.406 -77.4887 -654.128 PRESSAVG: 3281800 819.121 13.4018 52.5508 13.4018 390.526 -139.956 68.5519 -135.048 -1272.19 GPRESSAVG: 3281800 825.056 10.6939 51.6677 11.1027 384.709 -133.574 69.8305 -139.55 -1262.22 ENERGY: 3281800 6524.7260 12337.6435 5025.5389 251.6186 -113827.9304 1389.3039 1.6336 0.0000 35100.8588 -53196.6072 307.5319 -88297.4659 -53015.4097 309.5030 -11872.9744 462.0190 452824.2951 -20.8462 -17.4867 SMD 3281900 -14.0945 -2.64169 -26.586 0 0 -297.027 PRESSURE: 3281900 -11648 -465.881 -236.245 -465.881 -12023.7 -348.577 -218.159 -346.363 -13378.2 GPRESSURE: 3281900 544.738 -161.911 -118.104 -340.286 101.569 -122.597 -72.58 -295.2 -1384.05 PRESSAVG: 3281900 847.676 -33.7183 82.3386 -33.7183 291.335 -52.8685 101.887 -55.9551 -1068.94 GPRESSAVG: 3281900 852.567 -31.0301 76.7754 -35.377 297.57 -57.6926 110.431 -51.4681 -1083.39 ENERGY: 3281900 6463.0363 12311.9056 4993.5572 242.9151 -113891.7696 1286.4425 2.1041 0.0000 35330.8323 -53260.9765 309.5468 -88591.8088 -53076.1871 310.2380 -12349.9689 -245.9162 454607.9783 23.3568 22.2495 SMD 3282000 -13.9761 -2.77548 -26.9655 0 0 -165.549 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3282000 -11503.6 67.3539 -107.61 67.3539 -11660.4 -239.808 -96.6868 -238.285 -13150.1 GPRESSURE: 3282000 710.912 171.806 -79.1075 99.9491 643.671 -357.916 51.2762 -288.276 -934.353 PRESSAVG: 3282000 767.843 4.22153 9.56383 4.22153 399.985 -22.1994 23.9762 -21.0624 -1188.14 GPRESSAVG: 3282000 756.555 5.93125 27.9395 -3.06794 399.571 -22.3685 15.1742 -29.4173 -1180.34 TIMING: 3282000 CPU: 46414.7, 0.0229128/step Wall: 46414.7, 0.0229128/step, 25.3123 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3282000 6439.1010 12303.3543 4953.7564 244.2490 -113805.1921 1305.5245 0.6852 0.0000 35326.2235 -53232.2983 309.5064 -88558.5218 -53047.7456 309.6481 -12104.7111 140.0767 454623.5571 -6.7692 -8.0704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3282000 WRITING COORDINATES TO DCD FILE AT STEP 3282000 WRITING COORDINATES TO RESTART FILE AT STEP 3282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3282000 FINISHED WRITING RESTART VELOCITIES SMD 3282100 -13.8888 -2.64972 -27.142 0 0 -104.578 PRESSURE: 3282100 -10941.1 107.651 -103.632 107.651 -12306.7 243.831 -94.3162 246.972 -13285.7 GPRESSURE: 3282100 1164.39 268.939 -281.031 172.555 229.103 93.944 27.5308 188.154 -976.932 PRESSAVG: 3282100 721.475 33.6579 155.912 33.6579 372.649 -5.46867 165.374 -4.60218 -1201.7 GPRESSAVG: 3282100 722.139 32.4847 146.256 33.9422 371.863 -3.35365 163.788 -1.13694 -1193.39 ENERGY: 3282100 6455.5435 12345.6410 5050.0786 249.1521 -113649.1349 1193.9823 0.5593 0.0000 35186.4299 -53167.7483 308.2816 -88354.1782 -52973.7681 310.0769 -12177.8371 138.8537 454198.9112 -35.8576 -33.1299 SMD 3282200 -13.9153 -2.55208 -26.7845 0 0 -229.114 PRESSURE: 3282200 -11400 168.502 314.156 168.502 -11841.9 -100.396 328.175 -98.4743 -13801 GPRESSURE: 3282200 886.604 267.871 379.184 192.413 370.155 -54.325 400.456 41.5025 -1596.81 PRESSAVG: 3282200 900.616 38.005 36.4874 38.005 320.08 31.4971 49.928 35.4848 -1204.3 GPRESSAVG: 3282200 899.976 37.8703 35.9357 29.9013 320.458 35.4825 65.4946 46.8038 -1211.04 ENERGY: 3282200 6441.7830 12405.6867 4980.0636 227.3359 -113586.2829 1048.7550 1.4738 0.0000 35246.3122 -53234.8727 308.8063 -88481.1849 -53054.2856 309.2393 -12347.6421 -113.3504 454229.0515 5.4648 3.1300 SMD 3282300 -13.7492 -2.81082 -26.973 0 0 -163.963 PRESSURE: 3282300 -11917.8 -36.6429 402.339 -36.6429 -11842.1 144.323 414.411 148.684 -13982.9 GPRESSURE: 3282300 609.662 -121.248 516.936 -178.592 757.389 237.549 287.383 222.814 -1317.68 PRESSAVG: 3282300 929.803 -9.71973 161.659 -9.71973 555.088 -1.81638 174.247 -1.28853 -1339.75 GPRESSAVG: 3282300 935.287 -15.4968 162.811 -2.96051 549.081 0.528998 170.812 -4.10737 -1339.38 ENERGY: 3282300 6445.6403 12316.8103 5023.9952 231.6728 -113804.6992 1373.0893 0.9237 0.0000 35217.3031 -53195.2646 308.5521 -88412.5677 -53010.9661 309.9787 -12580.9382 16.4553 453457.5989 48.3805 48.3301 SMD 3282400 -13.7635 -2.92584 -27.1045 0 0 -118.62 PRESSURE: 3282400 -11759 -108.684 40.5277 -108.684 -11302.5 -120.485 44.43 -116.545 -13304 GPRESSURE: 3282400 831.505 -111.084 95.0422 -60.7508 870.328 96.6549 229.024 82.338 -941.696 PRESSAVG: 3282400 803.773 -36.9591 121.51 -36.9591 463.313 16.4277 130.423 19.9521 -1305.95 GPRESSAVG: 3282400 800.486 -31.6458 112.037 -24.5398 467.078 13.6803 128.585 23.9667 -1305.06 ENERGY: 3282400 6397.3061 12341.7064 4966.0323 238.6199 -113810.5702 1252.8918 0.2619 0.0000 35471.0908 -53142.6611 310.7756 -88613.7519 -52948.7915 310.5268 -12121.8539 253.3788 452992.7338 -12.9545 -12.4987 SMD 3282500 -13.9605 -2.68659 -26.9848 0 0 -160.549 PRESSURE: 3282500 -11535 340.037 -196.103 340.037 -11331.5 336.601 -188.326 329.754 -13473 GPRESSURE: 3282500 852.016 266.711 -84.1665 60.147 470.703 335.926 55.2288 201.212 -1159.94 PRESSAVG: 3282500 728.607 21.2101 44.1764 21.2101 517.082 -34.7474 48.3384 -34.4381 -1215.6 GPRESSAVG: 3282500 725.564 25.5213 54.1282 14.9018 503.88 -34.4486 44.5772 -47.7493 -1216.31 ENERGY: 3282500 6359.4689 12299.7929 5020.0041 245.2512 -113734.6956 1298.9844 0.5400 0.0000 35407.0985 -53103.5556 310.2150 -88510.6542 -52917.3092 310.2561 -12113.1988 54.2580 452746.5552 10.0297 4.3768 SMD 3282600 -14.1783 -2.75275 -26.8591 0 0 -204.578 PRESSURE: 3282600 -11717 193.987 36.3686 193.987 -12334.1 -112.604 40.9077 -109.313 -13302.7 GPRESSURE: 3282600 560.02 110.783 120.281 -157.014 -195.284 -83.9561 81.3074 5.50386 -1055.43 PRESSAVG: 3282600 857.42 65.2055 152.812 65.2055 406.243 149.796 162.046 146.223 -1183.84 GPRESSAVG: 3282600 860.189 60.1767 163.357 51.7319 416.029 147.418 162.947 149.101 -1181.86 ENERGY: 3282600 6390.7441 12341.9094 5034.7175 260.4697 -113504.8962 999.2913 1.0220 0.0000 35338.6319 -53138.1103 309.6151 -88476.7421 -52942.7717 310.4241 -12451.2508 -230.2321 455045.9326 26.6065 31.4543 SMD 3282700 -14.1064 -2.71269 -27.0008 0 0 -155.693 PRESSURE: 3282700 -11679.6 341.298 -82.3192 341.298 -11960.7 148.606 -84.5305 151.821 -13489.6 GPRESSURE: 3282700 587.228 284.398 9.23045 293.397 115.858 88.9827 -86.9467 -26.0119 -1619.82 PRESSAVG: 3282700 798.242 45.6392 69.7626 45.6392 389.345 36.5547 71.39 38.1302 -1213.25 GPRESSAVG: 3282700 794.061 49.3515 55.4988 50.2423 399.411 30.2814 66.7404 39.0563 -1214.72 ENERGY: 3282700 6466.8556 12324.6359 5026.0484 251.1053 -113595.1909 1180.9784 1.6322 0.0000 35284.2476 -53059.6875 309.1386 -88343.9351 -52873.2696 309.7011 -12376.6372 -305.5777 454888.6196 -8.5540 -7.0813 SMD 3282800 -13.8147 -2.47546 -26.9397 0 0 -177.279 PRESSURE: 3282800 -11651.7 -73.3293 -277.648 -73.3293 -11450.4 20.2879 -269.844 24.5055 -13171.6 GPRESSURE: 3282800 883.445 -45.9038 -36.8774 -101.14 727.139 -148.442 -17.3269 -63.6243 -1086.14 PRESSAVG: 3282800 877.38 45.887 -61.8477 45.887 390.955 -96.2637 -58.6007 -90.8882 -1218.08 GPRESSAVG: 3282800 870.995 47.1793 -53.657 48.1408 388.301 -84.7576 -62.3556 -92.6054 -1213.71 ENERGY: 3282800 6423.3769 12265.0511 5064.1401 254.4951 -113892.0551 1422.7843 1.2137 0.0000 35332.3744 -53128.6194 309.5603 -88460.9938 -52938.5423 310.4381 -12091.2219 174.8161 452940.6279 16.7525 15.1946 SMD 3282900 -13.4751 -2.82863 -26.7118 0 0 -256.787 PRESSURE: 3282900 -11600.7 -97.0833 -121.925 -97.0833 -12371.7 -310.99 -110.014 -303.549 -13108 GPRESSURE: 3282900 726.038 -159.913 -2.85501 -122.403 -31.8146 -98.0072 140.852 -100.908 -946.592 PRESSAVG: 3282900 816.11 -84.8568 23.4713 -84.8568 323.555 -50.7022 32.3394 -43.367 -1190.36 GPRESSAVG: 3282900 814.804 -75.3247 18.1166 -95.6629 324.521 -45.5643 41.1844 -43.6091 -1190.34 ENERGY: 3282900 6417.4625 12233.2447 5006.6761 255.7368 -113543.2482 1048.9337 1.5758 0.0000 35346.2094 -53233.4092 309.6815 -88579.6186 -53040.0916 309.4446 -12360.1430 -84.1229 454371.3609 -16.8973 -17.0069 SMD 3283000 -13.3597 -3.2324 -26.621 0 0 -288.698 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3283000 -11436.3 -4.32083 216.164 -4.32083 -12325.6 -358.428 232.124 -341.424 -13116.2 GPRESSURE: 3283000 554.272 -46.0999 130.11 78.1977 -89.2872 -219.49 32.9361 -31.6512 -1296.59 PRESSAVG: 3283000 822.612 -4.64948 -56.611 -4.64948 243.824 -81.5399 -41.8665 -68.9534 -1065.98 GPRESSAVG: 3283000 829.366 -12.1743 -60.7062 19.2548 245.838 -94.578 -48.0963 -65.989 -1064.46 TIMING: 3283000 CPU: 46437.6, 0.0229019/step Wall: 46437.6, 0.0229019/step, 25.2939 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3283000 6476.7630 12257.5123 5048.1082 246.7168 -113655.7252 1286.9932 1.6725 0.0000 35149.8970 -53188.0623 307.9615 -88337.9592 -53002.9814 308.6921 -12292.6875 -277.2020 454964.6621 0.1507 3.5819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3283000 WRITING COORDINATES TO DCD FILE AT STEP 3283000 WRITING COORDINATES TO RESTART FILE AT STEP 3283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3283000 FINISHED WRITING RESTART VELOCITIES SMD 3283100 -13.27 -3.38179 -26.8245 0 0 -218.352 PRESSURE: 3283100 -11552.8 187.672 282.685 187.672 -12313 -252.727 297.764 -248.238 -13162.7 GPRESSURE: 3283100 514.331 22.5029 32.8759 263.5 -52.5451 -260.57 86.1192 4.47759 -1300.25 PRESSAVG: 3283100 770.078 23.9475 -10.7008 23.9475 239.528 -99.3459 4.73639 -91.6917 -971.216 GPRESSAVG: 3283100 771.979 22.6751 -7.79661 20.2137 245.098 -106.808 4.20515 -97.1331 -979.005 ENERGY: 3283100 6419.8786 12206.5263 4960.2522 233.0347 -113401.2721 972.9678 0.9467 0.0000 35480.0282 -53127.6376 310.8539 -88607.6658 -52937.3664 309.1402 -12342.8581 -279.4874 455595.9687 12.7967 12.6906 SMD 3283200 -13.4966 -2.54651 -26.9077 0 0 -189.767 PRESSURE: 3283200 -11658.7 -364.84 43.4029 -364.84 -12256.3 44.7049 48.2165 43.2173 -13378.8 GPRESSURE: 3283200 764.831 -305.934 -208.56 -256.448 354.632 -73.0624 6.66996 -1.38807 -1004.64 PRESSAVG: 3283200 828.49 17.7437 -32.5454 17.7437 243.383 -28.1096 -24.9139 -28.3853 -1091.56 GPRESSAVG: 3283200 834.789 8.26935 -38.0112 5.06729 233.314 -19.2824 -11.9041 -26.571 -1086.31 ENERGY: 3283200 6449.2639 12351.1946 5028.4868 237.1116 -113374.4891 1089.4166 0.4280 0.0000 35116.9106 -53101.6771 307.6725 -88218.5877 -52919.1413 309.9907 -12431.2584 38.2750 454531.9373 -6.5629 -6.0675 LDB: ============= START OF LOAD BALANCING ============== 46449.8 LDB: ============== END OF LOAD BALANCING =============== 46449.8 SMD 3283300 -13.7254 -2.91888 -26.6549 0 0 -277.962 PRESSURE: 3283300 -10955 -198.869 -140.575 -198.869 -12076.5 181.833 -142.696 176.022 -13434.3 GPRESSURE: 3283300 1402.58 -69.9462 -171.229 -55.1286 683.319 171.607 -182.936 28.0203 -953.381 PRESSAVG: 3283300 780.843 -58.094 -6.87236 -58.094 306.094 -88.3856 -3.97151 -92.7409 -1108.78 GPRESSAVG: 3283300 775.813 -53.9231 -0.0138965 -52.7717 302.055 -88.5225 -19.8821 -94.0411 -1106.82 ENERGY: 3283300 6466.0194 12257.7736 4968.6105 241.8871 -113651.9772 1354.2474 0.6056 0.0000 35253.6325 -53109.2012 308.8704 -88362.8336 -52932.2164 309.2679 -12155.2609 377.5074 452949.8394 -7.2801 -9.6493 LDB: ============= START OF LOAD BALANCING ============== 46452 LDB: TIME 46452.1 LOAD: AVG 1.50936 MAX 1.55795 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22572 LDB: TIME 46452.1 LOAD: AVG 1.50936 MAX 1.55795 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22572 LDB: ============== END OF LOAD BALANCING =============== 46452.1 SMD 3283400 -13.2343 -3.27623 -26.4951 0 0 -333.817 PRESSURE: 3283400 -11184.1 -109.046 102.433 -109.046 -12197.4 -134.243 103.7 -145.029 -12675.1 GPRESSURE: 3283400 1325.27 16.6495 -60.6765 -95.4588 625.513 -180.649 29.3402 -131.673 -518.637 PRESSAVG: 3283400 841.643 -64.7486 -48.4729 -64.7486 226.444 -57.9444 -46.9889 -65.2115 -981.855 GPRESSAVG: 3283400 837.324 -66.9608 -41.4053 -66.8064 224.606 -58.4261 -43.0958 -56.9134 -981.287 ENERGY: 3283400 6357.9681 12234.9773 4971.2693 254.8267 -113744.8440 1338.3425 0.4575 0.0000 35468.8821 -53118.1204 310.7563 -88587.0025 -52927.0327 309.8752 -12018.8682 477.3837 453107.4423 28.7438 26.8810 SMD 3283500 -13.6288 -3.05245 -26.3791 0 0 -374.47 PRESSURE: 3283500 -11350 -50.5014 386.751 -50.5014 -12538.4 -193.164 394.17 -195.943 -13848.4 GPRESSURE: 3283500 1005.14 -123.305 312.814 -116.271 135.171 -294.102 212.508 -204.902 -1546.38 PRESSAVG: 3283500 853.131 32.5583 4.18648 32.5583 245.97 -109.247 8.99611 -116.819 -1053.61 GPRESSAVG: 3283500 848.759 28.3423 -5.51982 22.7968 252.65 -101.643 16.2461 -123.675 -1059.06 ENERGY: 3283500 6445.2913 12326.0839 4985.8379 264.2560 -113665.3933 1396.1496 0.6704 0.0000 35263.1959 -52983.9083 308.9542 -88247.1042 -52794.7383 309.6296 -12578.9349 -135.3563 454821.3042 15.1627 14.1160 SMD 3283600 -13.7286 -2.49874 -26.7462 0 0 -247.283 PRESSURE: 3283600 -11393.2 170.356 -47.1984 170.356 -11911 -376.446 -41.3972 -383.007 -12687.4 GPRESSURE: 3283600 676.535 163.208 -104.776 164.523 376.901 -298.626 -8.24436 -209.266 -677.19 PRESSAVG: 3283600 868.558 14.3891 28.499 14.3891 214.563 -102.013 36.797 -106.673 -1070.88 GPRESSAVG: 3283600 870.86 25.4017 29.3249 29.7009 217.13 -116.539 42.2866 -106.333 -1072.66 ENERGY: 3283600 6411.7663 12373.0922 4962.7987 251.0431 -113392.8240 1189.0990 0.2708 0.0000 35316.6367 -52888.1173 309.4224 -88204.7539 -52698.8205 310.1196 -11997.1947 125.4155 454818.0497 4.0807 5.1090 SMD 3283700 -13.8343 -2.38055 -26.702 0 0 -262.975 PRESSURE: 3283700 -10493.4 207.647 -122.016 207.647 -11900.1 -117.969 -119.94 -117.842 -12924.2 GPRESSURE: 3283700 1284.64 97.0267 -44.62 171.273 383.031 -101.369 -52.0283 21.7516 -880.12 PRESSAVG: 3283700 859.408 49.0012 85.3771 49.0012 156.574 -57.8264 87.6178 -58.3776 -1074.93 GPRESSAVG: 3283700 853.865 44.7181 99.254 44.7993 156.661 -47.3732 83.4728 -60.3076 -1078.78 ENERGY: 3283700 6467.6228 12254.7887 4958.9369 251.2944 -113450.7427 1238.6193 0.4778 0.0000 35212.9435 -53066.0593 308.5139 -88279.0028 -52878.1598 309.5954 -11772.5415 262.5184 454668.7717 -19.6496 -22.7528 SMD 3283800 -13.8533 -2.24684 -26.8067 0 0 -226.949 PRESSURE: 3283800 -11262.8 25.7913 147.714 25.7913 -11943.6 174.667 166.613 162.055 -13193.2 GPRESSURE: 3283800 964.249 28.9361 239.052 169.771 351.506 259.286 80.1738 54.6873 -1094.55 PRESSAVG: 3283800 808.333 94.8393 19.9816 94.8393 255.188 -128.331 27.9197 -131.394 -1067.4 GPRESSAVG: 3283800 815.881 100.547 7.18165 93.8893 243.192 -132.564 30.3015 -128.526 -1054.17 ENERGY: 3283800 6498.1350 12235.4296 5001.1477 255.2006 -113111.8314 977.8177 1.0033 0.0000 35114.4764 -53028.6211 307.6512 -88143.0975 -52847.9476 309.7271 -12133.2046 73.7351 454532.0733 -1.2926 1.6354 SMD 3283900 -13.7863 -2.6373 -26.4965 0 0 -335.057 PRESSURE: 3283900 -11244.3 -106.869 -182.357 -106.869 -12158.6 72.0003 -175.662 81.6449 -13328.6 GPRESSURE: 3283900 1099.63 110.122 -267.67 46.7709 226.006 120.715 -155.684 27.0129 -1031.05 PRESSAVG: 3283900 925.022 68.7656 -5.05959 68.7656 197.03 -39.1075 5.32828 -40.0591 -1086.18 GPRESSAVG: 3283900 929.653 70.3064 -4.31024 57.7718 202.724 -39.5432 1.17663 -40.6204 -1083.26 ENERGY: 3283900 6412.4510 12304.2006 4962.6257 264.8510 -113606.4431 1228.0068 1.5223 0.0000 35367.4602 -53065.3257 309.8677 -88432.7858 -52877.3177 310.1279 -12243.8572 98.1946 453987.9340 11.9571 16.3734 SMD 3284000 -13.956 -2.41817 -26.4216 0 0 -361.434 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3284000 -11149.1 -88.8005 74.6542 -88.8005 -12365 38.1702 84.5539 40.2032 -13391.5 GPRESSURE: 3284000 1072.67 -8.84006 228.076 7.7837 143.65 -42.7378 274.57 -33.6987 -1144.83 PRESSAVG: 3284000 842.621 60.3623 51.5248 60.3623 254.994 92.2962 61.7556 98.4469 -1042.02 GPRESSAVG: 3284000 835.505 58.6188 58.589 65.3119 254.283 89.4234 65.5325 105.49 -1051.58 TIMING: 3284000 CPU: 46460.5, 0.0228846/step Wall: 46460.5, 0.0228846/step, 25.2685 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3284000 6565.5092 12350.0006 4968.0184 253.2554 -113344.9913 1098.8019 0.7673 0.0000 35087.4362 -53021.2022 307.4143 -88108.6384 -52842.0383 309.8777 -12301.8522 23.8300 454795.1938 18.5319 12.7346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3284000 WRITING COORDINATES TO DCD FILE AT STEP 3284000 WRITING COORDINATES TO RESTART FILE AT STEP 3284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3284000 FINISHED WRITING RESTART VELOCITIES SMD 3284100 -13.7868 -2.41941 -26.7899 0 0 -233.838 PRESSURE: 3284100 -11330.7 -102.516 -296.808 -102.516 -12272.1 515.764 -289.777 509.748 -13538.6 GPRESSURE: 3284100 976.815 -28.692 35.797 -50.5495 62.2418 469.971 -35.396 235.805 -1031.13 PRESSAVG: 3284100 860.428 32.1478 -142.594 32.1478 356.263 58.0932 -131.814 56.6117 -1122.1 GPRESSAVG: 3284100 856.366 28.7747 -137.08 36.4045 353.624 58.6676 -131.422 56.6982 -1121.05 ENERGY: 3284100 6505.9455 12277.3118 4987.0205 242.3937 -113374.4507 1234.8157 0.3586 0.0000 35134.9829 -52991.6220 307.8309 -88126.6049 -52807.4369 309.8600 -12380.4483 2.6428 454753.4034 31.5310 29.6462 SMD 3284200 -14.0133 -2.37458 -26.8267 0 0 -221.394 PRESSURE: 3284200 -11373.3 -66.5473 -58.4424 -66.5473 -11794.9 69.1914 -46.6759 60.5395 -13063.5 GPRESSURE: 3284200 707.742 8.33006 122.991 42.7038 224.245 0.346186 93.494 193.131 -1195.21 PRESSAVG: 3284200 905.056 -17.5414 -64.9145 -17.5414 199.971 22.3811 -59.4916 18.4553 -1089.77 GPRESSAVG: 3284200 898.89 -15.195 -74.6425 -12.5698 205.02 24.9262 -52.3771 7.70581 -1091.51 ENERGY: 3284200 6472.6852 12077.7099 4993.3515 247.0691 -113472.4153 1238.1822 0.5655 0.0000 35410.7254 -53032.1264 310.2468 -88442.8519 -52839.3444 309.7120 -12077.2104 -87.7406 455466.3692 5.0854 4.1348 SMD 3284300 -13.7828 -2.51256 -26.8545 0 0 -212.077 PRESSURE: 3284300 -11303.6 -58.7339 -65.6631 -58.7339 -12290.4 125.649 -57.9181 133.175 -12911.7 GPRESSURE: 3284300 641.68 -18.7151 176.355 -167.142 -238.583 -25.3603 104.526 -27.7108 -1264.26 PRESSAVG: 3284300 814.002 139.718 -55.1446 139.718 317.114 -10.3735 -46.8749 -10.1212 -1133.43 GPRESSAVG: 3284300 824.592 137.946 -61.9895 133.3 317.147 -9.26275 -55.5929 0.149172 -1136.1 ENERGY: 3284300 6462.9843 12248.0701 4948.0008 251.8120 -113465.3186 1004.1368 1.0331 0.0000 35420.6064 -53128.6751 310.3333 -88549.2816 -52942.4559 310.2402 -12168.5684 -287.0535 455602.5263 -0.7722 1.8814 SMD 3284400 -13.8987 -2.64229 -26.6756 0 0 -274.576 PRESSURE: 3284400 -10925.4 -75.6321 -139.899 -75.6321 -11718.5 -159.156 -126.626 -154.557 -12819.9 GPRESSURE: 3284400 810.667 -104.204 130.872 -102.794 457.27 -16.4084 14.061 -130.388 -924.101 PRESSAVG: 3284400 880.199 0.139582 -1.76727 0.139582 232.789 10.2817 9.94665 16.2102 -1175.77 GPRESSAVG: 3284400 891.487 -8.83361 2.88313 -4.76032 231.503 16.3018 12.2729 7.79542 -1177.57 ENERGY: 3284400 6484.0897 12315.7015 5016.8111 239.4394 -113336.4924 1209.2883 1.6834 0.0000 34991.7168 -53077.7621 306.5757 -88069.4789 -52891.3228 309.3318 -11821.2588 114.6121 455348.9833 -20.9290 -18.1941 SMD 3284500 -14.1613 -2.85995 -26.423 0 0 -362.675 PRESSURE: 3284500 -11002.3 -148.956 -117.963 -148.956 -11844.1 179.105 -110.104 178.424 -13222.8 GPRESSURE: 3284500 889.563 -156.302 16.9343 -43.1653 534.471 26.637 -46.4525 136.435 -1124.39 PRESSAVG: 3284500 924.376 -19.7622 88.7487 -19.7622 272.831 -17.5806 98.3159 -19.8629 -1192.58 GPRESSAVG: 3284500 916.844 -14.1519 85.8057 -13.5094 270.578 -21.9116 90.4892 -16.8001 -1175.21 ENERGY: 3284500 6407.0734 12144.6711 5021.7570 264.2467 -113708.9345 1327.1136 0.7361 0.0000 35462.0534 -53081.2832 310.6965 -88543.3366 -52891.2062 309.4037 -12023.0871 99.8815 454153.9222 1.5437 4.0691 SMD 3284600 -13.6652 -3.04473 -26.7932 0 0 -234.433 PRESSURE: 3284600 -11716.5 51.1791 466.574 51.1791 -12641.5 -108.139 468.202 -111.143 -13846 GPRESSURE: 3284600 603.815 -47.6826 186.061 -48.2592 -169.226 -222.446 351.896 -219.99 -1718.89 PRESSAVG: 3284600 946.922 -31.9251 79.8846 -31.9251 300.826 0.514134 85.527 -1.99125 -1270.9 GPRESSAVG: 3284600 945.095 -20.6334 83.452 -31.2021 308.787 1.01053 78.8836 0.527975 -1272.04 ENERGY: 3284600 6382.3111 12242.2641 5073.9535 253.9216 -113302.1504 954.2711 0.8235 0.0000 35281.4252 -53113.1804 309.1139 -88394.6055 -52926.2993 308.9558 -12734.6793 -428.1002 455822.8532 -7.7165 -6.0542 SMD 3284700 -13.4862 -2.86309 -26.6185 0 0 -295.457 PRESSURE: 3284700 -11286.3 -251.804 111.995 -251.804 -11587.5 119.29 116.633 112.02 -13504.7 GPRESSURE: 3284700 1289.5 -312.343 30.5097 -316.114 620.987 -25.8574 -103.013 16.5617 -1038.5 PRESSAVG: 3284700 893.394 -36.2483 68.3288 -36.2483 259.755 -23.2664 71.2 -30.1753 -1114.74 GPRESSAVG: 3284700 898.863 -44.1014 65.9918 -39.2824 261.296 -22.1466 81.2422 -37.4157 -1121.81 ENERGY: 3284700 6462.1084 12267.1765 5027.4783 242.3456 -113824.4949 1443.2856 0.5333 0.0000 35271.8425 -53109.7245 309.0299 -88381.5671 -52925.7846 308.5034 -12126.1655 290.6604 454015.9293 12.8033 12.7841 SMD 3284800 -13.6799 -2.94089 -26.8075 0 0 -230.158 PRESSURE: 3284800 -11941 -208.19 635.825 -208.19 -12301.3 322.314 644.588 315.496 -13865.9 GPRESSURE: 3284800 532.116 -124.391 529.571 -37.6418 76.5681 319.422 398.413 111.123 -1368.95 PRESSAVG: 3284800 897.989 -64.1704 125.984 -64.1704 220.638 56.6073 131.723 48.5109 -1156.3 GPRESSAVG: 3284800 895.84 -66.3925 115.937 -55.3434 214.645 51.5096 135.164 53.2901 -1160.32 ENERGY: 3284800 6507.0035 12327.5040 5047.0371 249.1333 -113613.6064 1075.0308 0.4802 0.0000 35290.6727 -53116.7448 309.1949 -88407.4176 -52932.6378 309.4784 -12702.7353 -253.4213 454266.7506 -12.5567 -16.6117 SMD 3284900 -13.426 -2.9081 -26.6501 0 0 -285.176 PRESSURE: 3284900 -11265.5 -112.122 229.178 -112.122 -12161.3 -146.86 244.509 -150.385 -13497.1 GPRESSURE: 3284900 1195.68 66.7173 201.155 -19.1953 317.708 -85.9499 246.909 -35.7665 -1229.35 PRESSAVG: 3284900 853.68 -91.7727 101.973 -91.7727 292.622 48.2444 114.208 42.7211 -1122.01 GPRESSAVG: 3284900 844.371 -92.0237 111.04 -92.1556 307.729 42.9641 106.535 52.727 -1125.71 ENERGY: 3284900 6386.2182 12307.6344 4970.9309 251.2556 -113622.0374 1237.8552 1.2212 0.0000 35327.7929 -53139.1291 309.5201 -88466.9219 -52949.2136 308.8915 -12307.9341 94.6778 455004.4950 8.0958 8.7969 SMD 3285000 -13.6141 -2.83039 -26.7716 0 0 -243.315 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3285000 -11124.3 -382.932 80.8168 -382.932 -12604.7 90.1087 88.2355 92.6611 -12907.6 GPRESSURE: 3285000 959.146 -105.307 17.8529 -49.877 -145.529 21.6184 -29.7514 -150.531 -912.006 PRESSAVG: 3285000 905.964 -162.867 203.888 -162.867 154.619 -88.2717 216.282 -87.3498 -1096.66 GPRESSAVG: 3285000 905.685 -170.438 208.759 -153.204 150.175 -84.2557 220.424 -94.5655 -1097.87 TIMING: 3285000 CPU: 46483.5, 0.0230045/step Wall: 46483.5, 0.0230045/step, 25.3944 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3285000 6399.1103 12303.8108 5009.3290 242.1016 -113629.6367 1215.9833 0.8188 0.0000 35220.6926 -53237.7903 308.5818 -88458.4830 -53048.2977 308.2871 -12212.1865 -32.7962 454417.5036 -12.0251 -14.0019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3285000 WRITING COORDINATES TO DCD FILE AT STEP 3285000 WRITING COORDINATES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART VELOCITIES SMD 3285100 -13.5439 -2.481 -27.0232 0 0 -156.252 PRESSURE: 3285100 -11465.7 -460.067 266.584 -460.067 -12075.7 -13.8437 275.704 -16.7966 -12880.9 GPRESSURE: 3285100 825.145 -210.775 285.598 -200.696 234.49 -39.127 258.318 -254.146 -797.611 PRESSAVG: 3285100 801.944 -142.127 167.567 -142.127 273.105 3.86681 173.676 2.2899 -1084.24 GPRESSAVG: 3285100 806.41 -129.751 162.703 -152.926 265.878 11.2556 178.192 5.22414 -1084.62 ENERGY: 3285100 6425.9072 12337.3485 5018.2402 248.6575 -113818.0286 1308.2759 0.5486 0.0000 35168.6207 -53310.4300 308.1256 -88479.0508 -53126.1999 308.8079 -12140.7857 87.3410 453716.3201 -3.0633 -4.1099 SMD 3285200 -13.6166 -2.72926 -26.7531 0 0 -250.441 PRESSURE: 3285200 -11040.6 -389.368 416.028 -389.368 -12442 14.5874 429.636 17.709 -13042.3 GPRESSURE: 3285200 1029.41 -207.918 263.816 -230.243 260.118 -29.0751 157.314 -96.6483 -928.666 PRESSAVG: 3285200 875.074 -12.7668 167.907 -12.7668 218.137 5.97787 180.006 8.47067 -1042.84 GPRESSAVG: 3285200 881.546 -11.4435 170.908 -22.8136 221.152 2.78837 169.693 -0.666459 -1041.32 ENERGY: 3285200 6385.9655 12261.3235 5040.0659 238.6046 -113736.4481 1299.5074 0.7085 0.0000 35218.1228 -53292.1500 308.5593 -88510.2727 -53104.2742 308.9008 -12174.9640 120.2859 453564.3437 16.7890 20.4595 SMD 3285300 -13.5775 -2.66337 -26.9239 0 0 -191.434 PRESSURE: 3285300 -11169.6 -63.3458 257.344 -63.3458 -11767.3 -253.974 268.124 -248.275 -12694.7 GPRESSURE: 3285300 1166.99 121.323 156.518 -20.2361 676.695 -176.888 121.106 -272.718 -609.353 PRESSAVG: 3285300 745.952 -63.6716 172.463 -63.6716 207.06 28.171 183.336 33.2987 -1010.69 GPRESSAVG: 3285300 741.274 -81.1428 176.721 -43.5836 204.414 24.1012 192.056 22.3822 -1008.3 ENERGY: 3285300 6433.9617 12220.1923 5038.4231 233.0352 -113732.3999 1337.3399 0.4806 0.0000 35195.1308 -53273.8364 308.3578 -88468.9672 -53088.7944 309.0682 -11877.2128 411.4450 453182.3909 -19.2256 -20.8717 SMD 3285400 -13.688 -2.61544 -26.5861 0 0 -309.147 PRESSURE: 3285400 -12518 -193.146 409.218 -193.146 -12297.1 -151.516 417.018 -142.744 -13663.5 GPRESSURE: 3285400 156.559 -114.231 300.814 -43.8666 232.818 -161.025 246.603 -257.933 -1518.37 PRESSAVG: 3285400 750.222 -13.5753 46.4514 -13.5753 270.368 -23.5375 54.9607 -13.8282 -1044.15 GPRESSAVG: 3285400 748.843 -16.3242 44.7811 -30.9706 273.735 -21.4087 52.8073 -1.32921 -1045.07 ENERGY: 3285400 6462.5255 12125.1085 4977.2104 233.5616 -113574.4983 1220.8629 0.8514 0.0000 35311.5650 -53242.8130 309.3780 -88554.3780 -53059.3995 309.6537 -12826.1974 -376.3319 454795.7019 -7.8534 -7.4981 SMD 3285500 -13.3977 -2.61535 -26.7333 0 0 -258.371 PRESSURE: 3285500 -11456 -130.965 287.946 -130.965 -12279 354.331 300.313 369.366 -12934.8 GPRESSURE: 3285500 1032.31 -121.302 285.241 64.7404 242.709 169.68 200.58 254.188 -1024.09 PRESSAVG: 3285500 664.41 -25.0685 189.321 -25.0685 454.499 112.19 197.792 126.583 -1045.09 GPRESSAVG: 3285500 663.444 -23.1561 189.141 -16.7847 454.085 116.256 198.063 118.059 -1042.97 ENERGY: 3285500 6428.6535 12220.7942 5029.3761 231.9792 -113816.6305 1524.3713 1.4070 0.0000 35211.0990 -53168.9501 308.4978 -88380.0491 -52980.8009 308.7493 -12223.2538 83.6447 454574.0641 24.6071 24.8518 SMD 3285600 -13.5556 -3.01476 -26.7985 0 0 -236.051 PRESSURE: 3285600 -11704.2 -174.281 397.071 -174.281 -12163.2 295.371 406.474 303.771 -13303.4 GPRESSURE: 3285600 739.962 -110.325 275.668 -397.621 216.35 307.096 437.978 112.336 -1274.85 PRESSAVG: 3285600 653.549 -122.865 103.786 -122.865 374.203 42.5522 117.809 56.4245 -1003.91 GPRESSAVG: 3285600 659.51 -104.85 98.6268 -134.983 367.064 40.0535 127.951 70.7815 -1007.67 ENERGY: 3285600 6386.9288 12307.2395 5057.4383 233.7926 -113850.6833 1371.4877 0.7158 0.0000 35382.1753 -53110.9053 309.9966 -88493.0807 -52924.4243 309.8785 -12390.2671 -106.1798 455018.9842 7.9458 6.3027 SMD 3285700 -13.5791 -2.99412 -26.8369 0 0 -223.067 PRESSURE: 3285700 -11069.2 -4.5885 225.827 -4.5885 -11732.5 266.003 233.59 277.903 -13112.6 GPRESSURE: 3285700 1250.11 -95.5086 289.521 -47.2266 800.374 323.413 248.576 259.259 -808.057 PRESSAVG: 3285700 782.065 15.8859 218.714 15.8859 309.632 182.779 229.114 194.636 -1127.55 GPRESSAVG: 3285700 775.366 10.6741 230.914 12.7085 312.41 178.861 218.649 193.13 -1124.83 ENERGY: 3285700 6428.4405 12217.3939 5014.3631 253.5094 -113729.4223 1379.9908 1.1489 0.0000 35309.6416 -53124.9340 309.3611 -88434.5756 -52945.0352 309.2739 -11971.3978 414.1431 454676.9974 -11.9509 -12.3523 SMD 3285800 -13.5247 -2.46358 -26.7935 0 0 -238.497 PRESSURE: 3285800 -11315.2 -275.991 -10.1743 -275.991 -12684.6 391.237 -1.55474 410.643 -12854.3 GPRESSURE: 3285800 706.672 -323.235 188.863 -357.38 -140.453 251.713 193.938 280.175 -1000.02 PRESSAVG: 3285800 846.157 -22.923 69.082 -22.923 315.742 76.6448 76.1881 90.1878 -1045.16 GPRESSAVG: 3285800 839.487 -29.9292 67.6972 -13.2528 315.26 88.7209 71.9366 86.0934 -1040.43 ENERGY: 3285800 6471.1798 12266.3404 5020.2438 237.5153 -113664.6331 1277.3017 2.2208 0.0000 35279.0884 -53110.7430 309.0934 -88389.8314 -52925.6559 309.9951 -12284.7183 -144.6018 457002.1617 38.9141 38.1063 SMD 3285900 -13.5371 -2.30878 -26.7543 0 0 -252.44 PRESSURE: 3285900 -10972.2 -25.9397 -111.441 -25.9397 -12058.1 442.93 -105.453 465.112 -12632.1 GPRESSURE: 3285900 1182.76 81.2419 102.814 -94.4226 471.934 78.6964 -187.879 377.933 -477.399 PRESSAVG: 3285900 790.924 -56.2425 160.196 -56.2425 138.184 77.3867 170.167 96.4275 -954.78 GPRESSAVG: 3285900 800.64 -56.0864 147.767 -48.2071 130.21 61.2064 179.378 102.181 -958.267 ENERGY: 3285900 6367.1068 12250.9333 4978.8153 269.9273 -113906.7249 1625.7539 2.5545 0.0000 35272.3488 -53139.2851 309.0344 -88411.6339 -52956.6125 309.2318 -11887.4708 392.4324 455507.9107 -8.5575 -9.1389 SMD 3286000 -13.4754 -2.23392 -26.6225 0 0 -298.577 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3286000 -10851.6 189.945 228.362 189.945 -11670.4 392.351 227.525 418.177 -12724.8 GPRESSURE: 3286000 1118.83 32.1925 147.388 129.722 765.074 -15.0937 121.288 323.304 -375.482 PRESSAVG: 3286000 811.197 56.105 117.454 56.105 171.203 161.18 121.056 185.96 -1004.23 GPRESSAVG: 3286000 808.883 57.7634 111.383 48.5217 174.325 164.224 121.617 182.318 -1002.19 TIMING: 3286000 CPU: 46506.5, 0.0230252/step Wall: 46506.5, 0.0230252/step, 25.4108 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3286000 6389.7465 12313.0243 4999.2900 239.7137 -113666.4155 1477.4865 2.7990 0.0000 35082.9147 -53161.4409 307.3747 -88244.3557 -52970.3572 308.7195 -11748.9403 502.8078 455464.7033 -7.2774 -6.3267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3286000 WRITING COORDINATES TO DCD FILE AT STEP 3286000 WRITING COORDINATES TO RESTART FILE AT STEP 3286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3286000 FINISHED WRITING RESTART VELOCITIES SMD 3286100 -13.4885 -2.58342 -26.6497 0 0 -289.473 PRESSURE: 3286100 -11315.3 174.266 242.972 174.266 -11700.6 455.243 242.956 489.319 -13371.7 GPRESSURE: 3286100 1134.67 126.145 151.995 54.9006 913.53 71.1078 167.536 106.592 -976.669 PRESSAVG: 3286100 794.235 -36.1432 96.0799 -36.1432 211.04 18.6629 94.4539 49.8269 -1032.13 GPRESSAVG: 3286100 802.21 -27.6626 104.873 -36.5772 214.37 29.6598 86.1801 48.6779 -1032.55 ENERGY: 3286100 6433.2449 12347.1531 4967.5044 247.0246 -113935.2997 1536.6559 3.4814 0.0000 35196.4968 -53203.7386 308.3698 -88400.2354 -53014.9785 309.6415 -12129.2100 357.1780 455438.7153 -8.9503 -5.3242 SMD 3286200 -13.6467 -2.65932 -26.7345 0 0 -260.382 PRESSURE: 3286200 -11526.6 -376.07 263.528 -376.07 -12555.2 431.012 264.503 462.536 -13224.7 GPRESSURE: 3286200 979.305 -429.973 168.403 -316.241 139.16 195.601 162.687 334.189 -863.422 PRESSAVG: 3286200 754.019 -17.8412 136.827 -17.8412 164.371 99.6728 137.15 131.355 -945.007 GPRESSAVG: 3286200 749.495 -31.5408 138.656 -21.8009 170.068 91.8157 136.396 140.066 -950.583 ENERGY: 3286200 6458.9107 12254.3866 4963.2465 233.4337 -113774.4920 1429.1471 2.6425 0.0000 35278.8654 -53153.8594 309.0915 -88432.7248 -52967.0076 309.6017 -12435.5324 85.0146 455727.1605 -8.8723 -10.3398 SMD 3286300 -13.8591 -2.32746 -27.0839 0 0 -139.328 PRESSURE: 3286300 -12104 -529.055 234.107 -529.055 -12622.6 180.251 258.738 178.453 -12895.9 GPRESSURE: 3286300 266.768 -389.343 226.31 -419.469 -295.765 186.405 242.86 270.811 -1167.96 PRESSAVG: 3286300 872.355 -95.7399 115.169 -95.7399 124.947 75.427 128.088 95.2559 -965.619 GPRESSAVG: 3286300 865.136 -84.9489 112.585 -99.8442 116.963 74.815 135.055 90.8757 -973.589 ENERGY: 3286300 6470.7751 12343.0043 4985.6531 250.1905 -113608.5823 1220.2976 2.4463 0.0000 35210.3716 -53125.8437 308.4914 -88336.2153 -52946.4265 309.3684 -12540.8152 -398.9856 456190.5267 10.5610 2.8370 SMD 3286400 -13.9907 -2.8825 -27.0504 0 0 -151.314 PRESSURE: 3286400 -11437.7 -332.403 101.233 -332.403 -12034.5 -266.045 114.692 -256.42 -12411.4 GPRESSURE: 3286400 926.157 -248.799 26.9868 -67.8513 119.556 -263.273 152.804 -41.869 -776.439 PRESSAVG: 3286400 894.761 47.6699 -1.34611 47.6699 196.661 75.1407 17.2193 80.9577 -1081.15 GPRESSAVG: 3286400 895.694 41.2031 2.58801 65.5822 190.008 68.5909 22.8958 77.5933 -1077.41 ENERGY: 3286400 6406.4593 12219.1267 4993.2634 254.6280 -113474.5832 1259.7036 1.1788 0.0000 35187.0792 -53153.1442 308.2873 -88340.2233 -52970.4272 309.1225 -11961.1998 89.7582 455497.0846 3.4238 2.7644 SMD 3286500 -13.9144 -2.45804 -26.9302 0 0 -193.429 PRESSURE: 3286500 -11354.1 158.423 126.811 158.423 -11817.3 -344.075 134.755 -335.718 -12654.6 GPRESSURE: 3286500 743.438 -79.3475 145.699 -59.7978 192.19 -15.0402 52.2406 -122.063 -793.381 PRESSAVG: 3286500 807.798 -14.6557 141.913 -14.6557 215.369 -9.18925 153.398 -0.253371 -1016.49 GPRESSAVG: 3286500 807.976 -4.02767 145.61 -29.8243 227.46 0.558967 145.36 3.45543 -1011.88 ENERGY: 3286500 6435.7306 12234.5018 4992.8976 249.5928 -113637.3308 1323.6713 1.1789 0.0000 35161.5442 -53238.2137 308.0636 -88399.7579 -53057.5673 308.4439 -11942.0062 47.4155 455154.1227 2.2266 7.8532 SMD 3286600 -13.7845 -2.58597 -27.0131 0 0 -164.989 PRESSURE: 3286600 -10773.6 -197.766 178.538 -197.766 -11521.9 209.309 188.699 216.697 -12768.1 GPRESSURE: 3286600 1248.24 69.8271 136.232 -46.0785 708.937 138.428 177.502 226.423 -936.633 PRESSAVG: 3286600 809.68 -12.3053 31.2203 -12.3053 287.375 -48.4185 38.1392 -42.331 -1108.58 GPRESSAVG: 3286600 807.246 -18.6322 27.2432 -5.0792 286.458 -52.7989 44.2428 -42.4606 -1098.42 ENERGY: 3286600 6315.4486 12202.6605 4983.1083 245.2642 -113768.4951 1430.4732 0.9165 0.0000 35312.0536 -53278.5702 309.3823 -88590.6238 -53091.6504 309.0409 -11687.8580 340.1819 454790.2921 -3.8427 -1.5720 SMD 3286700 -13.9893 -2.37752 -26.8623 0 0 -217.723 PRESSURE: 3286700 -11285.9 156.869 35.7427 156.869 -11885.6 287.944 62.7198 271.104 -12712 GPRESSURE: 3286700 1083.02 65.1862 4.9 -2.83133 267.375 176.54 -24.1183 163.741 -699.284 PRESSAVG: 3286700 853.607 91.4124 164.7 91.4124 229.794 95.1615 179.908 99.4167 -1138.69 GPRESSAVG: 3286700 860.234 93.3713 161.139 91.5452 234.83 89.7526 177.531 85.4154 -1143.76 ENERGY: 3286700 6346.9454 12194.7231 5015.3644 240.1644 -113448.6727 1209.7177 0.9525 0.0000 35143.4744 -53297.3308 307.9053 -88440.8052 -53105.7126 308.9957 -11961.1772 217.0362 454765.5517 -18.4311 -16.2331 SMD 3286800 -13.5571 -2.44839 -26.7207 0 0 -267.243 PRESSURE: 3286800 -11976 413.841 52.793 413.841 -12259.9 -53.2879 60.1973 -53.2147 -13459.3 GPRESSURE: 3286800 468.873 269.538 -175.736 79.3835 91.6523 -29.579 -100.257 88.879 -1076.93 PRESSAVG: 3286800 843.607 102.341 83.7782 102.341 261.988 30.5186 94.7593 34.9592 -1096.95 GPRESSAVG: 3286800 844.501 105.734 81.5788 99.3006 256.246 36.5061 90.0584 49.5421 -1094.6 ENERGY: 3286800 6417.9591 12180.1214 5016.8862 233.0078 -113576.0296 1191.1101 0.5378 0.0000 35249.7283 -53286.6790 308.8362 -88536.4073 -53098.5829 308.6862 -12565.0494 -172.1365 455244.8474 2.8813 2.0492 SMD 3286900 -13.5371 -2.33061 -26.7848 0 0 -245.336 PRESSURE: 3286900 -11762.3 -48.0119 679.686 -48.0119 -12001.3 70.4649 687.726 72.2991 -12842.9 GPRESSURE: 3286900 787.349 -225.003 470.217 -111.22 204.045 -172.274 314.861 -207.345 -819.828 PRESSAVG: 3286900 749.722 59.5679 159.446 59.5679 259.17 -2.7619 168.142 -3.94034 -1048.09 GPRESSAVG: 3286900 752.041 49.3839 151.497 54.405 254.23 -4.10872 177.097 -4.33068 -1043.01 ENERGY: 3286900 6406.4165 12129.6031 4976.0731 250.6201 -113577.0886 1339.9096 1.0527 0.0000 35233.7745 -53239.6389 308.6964 -88473.4135 -53060.0543 308.5233 -12202.1868 57.1886 454877.1726 -13.0648 -12.2481 SMD 3287000 -13.5133 -2.12006 -26.769 0 0 -251.155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3287000 -11949.8 2.17566 292.199 2.17566 -12486 74.3064 319.262 50.5001 -12940.4 GPRESSURE: 3287000 792.32 4.99943 120.146 -63.8824 -35.1332 157.057 310.486 103.417 -888.225 PRESSAVG: 3287000 728.463 32.1528 167.376 32.1528 258.689 0.887642 182.785 -9.72925 -972.156 GPRESSAVG: 3287000 720.922 34.7078 183.178 31.5016 266.53 0.835936 175.977 -6.6632 -983.598 TIMING: 3287000 CPU: 46529.5, 0.0230588/step Wall: 46529.5, 0.0230588/step, 25.4416 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3287000 6383.6722 12147.2200 5010.0548 232.5937 -113223.8295 1124.7998 0.9116 0.0000 35215.0795 -53109.4979 308.5326 -88324.5774 -52926.8246 309.8581 -12458.7151 -43.6795 455180.0531 4.9985 1.2844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3287000 WRITING COORDINATES TO DCD FILE AT STEP 3287000 WRITING COORDINATES TO RESTART FILE AT STEP 3287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3287000 FINISHED WRITING RESTART VELOCITIES SMD 3287100 -13.7627 -2.69715 -26.5909 0 0 -313.402 PRESSURE: 3287100 -11549.6 -4.30085 468.423 -4.30085 -12259.2 -368.038 476.339 -360.28 -13738 GPRESSURE: 3287100 960.503 -26.8599 335.47 -7.87652 283.918 -242.094 388.946 -168.499 -1174.72 PRESSAVG: 3287100 806.585 73.9981 219.209 73.9981 300.302 -10.7613 233.712 -9.5008 -1117.5 GPRESSAVG: 3287100 810.202 77.413 216.202 77.525 292.254 -6.91474 238.618 -8.15412 -1118.25 ENERGY: 3287100 6354.4207 12230.8850 4964.9575 257.4863 -113475.3422 1348.8623 0.8097 0.0000 35114.6296 -53203.2910 307.6525 -88317.9207 -53017.7463 308.5753 -12515.5858 23.2347 454790.4321 -3.5367 -5.2640 SMD 3287200 -13.9022 -2.66853 -27.1017 0 0 -136.297 PRESSURE: 3287200 -11562.3 -55.7858 382.676 -55.7858 -12127.3 -348.528 383.813 -342.261 -14100.2 GPRESSURE: 3287200 422.893 93.09 266.095 -8.76478 40.0809 -230.373 268.802 -368.359 -1591.73 PRESSAVG: 3287200 804.198 2.60418 222.786 2.60418 302.174 -70.4081 228.534 -60.0718 -1143.72 GPRESSAVG: 3287200 795.88 2.70714 216.596 7.01263 285.372 -64.8809 221.224 -73.9309 -1133.31 ENERGY: 3287200 6416.1378 12280.0565 4926.8634 239.6954 -113328.8422 1107.2406 1.1825 0.0000 35227.9819 -53129.6842 308.6457 -88357.6661 -52948.2437 309.5377 -12596.5594 -376.2523 455028.8613 -12.4490 -17.3515 LDB: ============= START OF LOAD BALANCING ============== 46541.8 LDB: ============== END OF LOAD BALANCING =============== 46541.8 SMD 3287300 -14.1663 -2.48298 -27.1299 0 0 -126.834 PRESSURE: 3287300 -11180 325.659 565.12 325.659 -12129.4 2.85189 580.97 -10.2831 -13396.3 GPRESSURE: 3287300 823.553 74.0762 219.658 83.4867 249.619 41.8472 323.411 104.846 -1410.42 PRESSAVG: 3287300 908.343 43.2287 183.893 43.2287 342.356 -45.813 186.402 -42.7512 -1159.05 GPRESSAVG: 3287300 908.911 42.432 188.403 37.0525 353.045 -58.1361 186.286 -31.1842 -1166.63 ENERGY: 3287300 6295.2052 12330.7780 4934.6987 243.5782 -113246.4098 1145.5344 2.0548 0.0000 35238.6143 -53055.9463 308.7388 -88294.5606 -52868.2311 309.5562 -12235.2146 -112.4168 455876.6127 30.5493 31.7758 LDB: ============= START OF LOAD BALANCING ============== 46544.1 LDB: TIME 46544.1 LOAD: AVG 1.49353 MAX 1.53536 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21221 LDB: TIME 46544.1 LOAD: AVG 1.49353 MAX 1.53536 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21221 LDB: ============== END OF LOAD BALANCING =============== 46544.1 SMD 3287400 -13.7645 -2.58354 -26.631 0 0 -300.495 PRESSURE: 3287400 -10976.1 48.7012 -49.1545 48.7012 -11529.1 -77.4855 -47.9835 -85.1952 -12916.5 GPRESSURE: 3287400 972.459 -63.9154 -146.869 -42.9579 603.465 96.5292 -135.55 -56.3313 -649.141 PRESSAVG: 3287400 843.33 63.7887 117.966 63.7887 275.84 -76.4759 126.734 -88.7645 -1154.52 GPRESSAVG: 3287400 842.815 60.2995 113.426 68.0423 289.355 -68.8179 115.403 -92.0131 -1153.4 ENERGY: 3287400 6249.7343 12305.6190 4969.4897 253.5350 -113563.2892 1415.2187 0.6095 0.0000 35342.2420 -53026.8410 309.6467 -88369.0830 -52838.6544 309.8414 -11807.2406 308.9280 455729.1601 -11.7822 -7.0765 SMD 3287500 -13.9814 -2.55846 -26.5137 0 0 -341.603 PRESSURE: 3287500 -10866.3 -136.695 39.0597 -136.695 -11338.9 -235.862 37.1478 -249.511 -13470.8 GPRESSURE: 3287500 1229.36 -13.9498 19.0411 -94.6793 547.672 -75.3334 -22.6216 -116.237 -994.949 PRESSAVG: 3287500 852.183 40.9197 90.6881 40.9197 264.49 -70.0189 90.1066 -78.6583 -1235.79 GPRESSAVG: 3287500 857.313 41.9047 95.9097 37.9389 257.344 -72.0617 94.0398 -76.0484 -1235.89 ENERGY: 3287500 6246.9291 12215.1630 5024.4144 242.7325 -113508.5223 1288.4306 0.8784 0.0000 35415.5008 -53074.4734 310.2886 -88489.9742 -52887.7889 308.9019 -11892.0022 260.6937 455568.1140 -39.7060 -40.4121 SMD 3287600 -13.822 -2.4081 -26.7604 0 0 -256.221 PRESSURE: 3287600 -11941.3 23.9707 287.667 23.9707 -11860.4 8.94014 288.515 -3.68106 -13663.8 GPRESSURE: 3287600 384.323 126.856 40.2544 -15.2568 100.598 3.98562 252.935 -33.0881 -1404.4 PRESSAVG: 3287600 811.774 38.6002 44.8691 38.6002 292.293 -30.6094 47.3792 -52.2047 -1088.43 GPRESSAVG: 3287600 820.904 42.2357 45.4401 30.3781 289.048 -40.876 58.1296 -54.8514 -1092.94 ENERGY: 3287600 6320.1695 12296.7742 5013.3926 266.8717 -113456.8628 1184.9700 1.0068 0.0000 35415.0326 -52958.6453 310.2845 -88373.6779 -52769.1057 310.1399 -12488.5124 -306.4927 455212.1230 5.2109 5.6715 SMD 3287700 -14.0567 -2.47146 -26.9172 0 0 -202.106 PRESSURE: 3287700 -11086.7 103.709 -78.5197 103.709 -12352.5 -172.181 -81.1459 -193.372 -12735.1 GPRESSURE: 3287700 1093.26 113.57 -32.9716 264.061 35.5172 -79.6214 1.66414 -116.095 -828.755 PRESSAVG: 3287700 807.679 92.5091 31.6188 92.5091 259.602 -87.5381 30.206 -106.536 -1041.02 GPRESSAVG: 3287700 799.585 103.606 32.4308 94.2717 261.999 -74.737 31.8083 -111.735 -1034.3 ENERGY: 3287700 6293.7389 12242.3422 5006.1944 229.9186 -113476.1402 1275.6180 1.3995 0.0000 35514.4007 -52912.5281 311.1551 -88426.9287 -52726.9041 310.4503 -12058.1001 100.0060 454761.4816 8.7529 9.0943 SMD 3287800 -14.1221 -2.47048 -26.7614 0 0 -256.571 PRESSURE: 3287800 -11272.3 -323.556 148.037 -323.556 -12106 -341.923 138.395 -356.627 -13303.3 GPRESSURE: 3287800 1092.62 -67.6213 103.678 -48.9568 294.092 -189.684 172.784 -289.673 -1358.1 PRESSAVG: 3287800 960.272 -55.2329 -33.4715 -55.2329 215.86 -45.0237 -38.2355 -63.4549 -1090.1 GPRESSAVG: 3287800 960.58 -60.8238 -32.2111 -37.0282 221.007 -46.908 -43.4997 -64.922 -1097.5 ENERGY: 3287800 6414.9775 12250.6542 5016.9785 247.2430 -113265.2016 1121.1116 2.3082 0.0000 35290.5793 -52921.3493 309.1941 -88211.9286 -52733.7552 310.6619 -12227.1725 9.5385 455544.2000 28.6767 28.0290 SMD 3287900 -13.5715 -2.1595 -27.0038 0 0 -172.731 PRESSURE: 3287900 -11376.8 -126.325 -100.475 -126.325 -12258.8 -272.007 -111.739 -276.522 -13383.3 GPRESSURE: 3287900 868.405 -172.367 -22.7052 -10.7949 230.608 -115.623 -27.1044 -231.158 -1378.12 PRESSAVG: 3287900 954.246 25.2144 -81.5978 25.2144 205.437 -133.083 -94.4045 -137.193 -1162.09 GPRESSAVG: 3287900 952.287 17.3839 -78.9087 20.9424 197.971 -140.274 -84.3769 -132.235 -1158.9 ENERGY: 3287900 6328.4323 12157.0532 5031.1367 250.7410 -113102.4662 942.0816 1.3576 0.0000 35415.1591 -52976.5047 310.2856 -88391.6638 -52790.1681 309.5840 -12339.6269 -93.0346 456438.8751 -0.8020 -2.8790 SMD 3288000 -13.9111 -2.57182 -26.7314 0 0 -267.703 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3288000 -11144.9 -77.6366 -59.0791 -77.6366 -11278.2 56.1973 -64.5895 57.0654 -12853.3 GPRESSURE: 3288000 816.584 28.0171 2.94609 -103.337 629.418 -225.501 -29.3473 -158.17 -1100.32 PRESSAVG: 3288000 842.611 -87.7594 15.5413 -87.7594 256.931 -58.9692 8.39619 -64.6654 -1123.87 GPRESSAVG: 3288000 848.655 -86.2237 12.5819 -89.9629 252.413 -59.5306 4.8569 -62.6128 -1123.39 TIMING: 3288000 CPU: 46552.6, 0.0230147/step Wall: 46552.6, 0.0230147/step, 25.3865 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3288000 6402.0734 12218.3164 4949.5013 255.3134 -113254.7314 1127.9733 1.7851 0.0000 35323.2448 -52976.5236 309.4803 -88299.7685 -52799.7986 309.2744 -11758.7670 115.2275 455239.6514 -8.1089 -7.4422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3288000 WRITING COORDINATES TO DCD FILE AT STEP 3288000 WRITING COORDINATES TO RESTART FILE AT STEP 3288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3288000 FINISHED WRITING RESTART VELOCITIES SMD 3288100 -13.7866 -2.80826 -26.8822 0 0 -215.656 PRESSURE: 3288100 -11216.7 -61.2601 -110.727 -61.2601 -12172.5 296.402 -115.4 290.866 -13333.5 GPRESSURE: 3288100 749.73 -55.9841 75.506 -126.918 -80.5334 232.232 -41.3206 70.6904 -919.164 PRESSAVG: 3288100 777.373 -50.5896 -34.6018 -50.5896 289.735 -35.9077 -38.6175 -38.4514 -1033.16 GPRESSAVG: 3288100 774.973 -50.5614 -34.2296 -51.6468 301.612 -31.222 -38.3255 -38.2407 -1030.96 ENERGY: 3288100 6381.1874 12258.9913 5001.1237 244.1065 -112939.9337 929.2997 0.3295 0.0000 35152.2463 -52972.6492 307.9821 -88124.8955 -52782.4249 309.1455 -12240.8898 -83.3225 456787.2528 11.3174 15.2099 SMD 3288200 -13.8904 -2.18013 -26.9136 0 0 -205.119 PRESSURE: 3288200 -11507 192.873 -85.4034 192.873 -12055.5 -146.648 -70.2435 -189.686 -13892.3 GPRESSURE: 3288200 770.061 -49.0892 10.6566 74.948 161.303 98.7662 218.857 37.5511 -1562.64 PRESSAVG: 3288200 904.054 125.628 133.953 125.628 315.5 27.9757 132.073 20.7636 -1041.38 GPRESSAVG: 3288200 906.993 128.171 128.053 118.304 308.726 30.5585 130.015 16.3995 -1037.21 ENERGY: 3288200 6280.7642 12254.7071 4985.0246 250.5732 -113225.9480 1113.5764 1.0632 0.0000 35314.8436 -53025.3958 309.4067 -88340.2394 -52834.1630 309.0580 -12484.9380 -210.4245 456178.5202 59.3918 59.5024 SMD 3288300 -13.2513 -2.60211 -26.883 0 0 -216.064 PRESSURE: 3288300 -11261.2 -112.487 140.244 -112.487 -11966.6 -241.161 137.218 -241.196 -13384.6 GPRESSURE: 3288300 1060.18 38.8412 147.401 -255.137 255.632 43.8467 260.19 -10.0909 -1084.3 PRESSAVG: 3288300 855.046 -9.04632 71.7726 -9.04632 303.978 -52.3728 74.984 -66.6362 -1119.72 GPRESSAVG: 3288300 853.731 0.769941 73.3522 -4.46226 309.692 -48.1428 74.6086 -67.2616 -1127.28 ENERGY: 3288300 6410.0032 12158.3676 4981.1430 238.8586 -113593.5495 1336.5076 0.9053 0.0000 35401.0799 -53066.6843 310.1622 -88467.7642 -52884.6364 309.5690 -12204.1166 77.1710 454496.8373 13.0995 12.0484 SMD 3288400 -13.5997 -2.56936 -26.6529 0 0 -296.356 PRESSURE: 3288400 -11344.2 -29.5153 -25.4823 -29.5153 -12206.4 378.443 -27.9758 375.189 -13708.3 GPRESSURE: 3288400 1037.61 18.8492 -154.563 25.1543 157.397 209.164 -179.385 279.979 -1240.64 PRESSAVG: 3288400 961.566 64.4567 40.2584 64.4567 279.849 49.1381 37.2959 46.9052 -1208.36 GPRESSAVG: 3288400 962.244 53.0327 40.698 58.2698 279.33 49.7686 35.5084 51.2176 -1210.64 ENERGY: 3288400 6435.4205 12323.6845 4889.5307 244.0481 -113453.5945 1177.2765 1.2020 0.0000 35323.8414 -53058.5907 309.4855 -88382.4321 -52866.6281 310.2645 -12419.6245 -15.2120 455917.6376 11.0193 10.3112 SMD 3288500 -13.5946 -2.60628 -26.6115 0 0 -311.097 PRESSURE: 3288500 -11705.1 29.7707 128.387 29.7707 -12213.2 331.427 124.088 333.465 -13866.2 GPRESSURE: 3288500 679.126 108.01 48.4683 151.965 221.819 148.57 43.533 116.216 -1341.96 PRESSAVG: 3288500 957.339 48.4561 76.8188 48.4561 212.249 145.16 74.9401 144.025 -1163.53 GPRESSAVG: 3288500 943.579 47.0024 77.9602 62.0311 203.073 127.863 72.3999 135.956 -1148.06 ENERGY: 3288500 6441.1945 12280.9833 4943.6790 269.7885 -113377.1354 1160.3042 1.2241 0.0000 35206.8529 -53073.1089 308.4605 -88279.9618 -52888.5102 309.2044 -12594.8313 -147.0064 456035.4297 2.0206 -0.4711 SMD 3288600 -13.7237 -2.51291 -26.7888 0 0 -249.834 PRESSURE: 3288600 -10948.8 97.3769 -32.2941 97.3769 -12140.4 460.449 -30.853 445.439 -12944.4 GPRESSURE: 3288600 928.884 24.4592 169.248 5.39082 178.359 271.957 -20.7215 162.39 -969.682 PRESSAVG: 3288600 888.941 64.5802 16.4389 64.5802 203.667 27.8267 12.1623 22.7324 -1036.06 GPRESSAVG: 3288600 896.474 62.0088 11.5613 51.0176 203.603 35.1342 19.5048 19.9161 -1052.11 ENERGY: 3288600 6292.6159 12306.1904 4971.9922 261.4415 -113392.8771 1308.2209 1.9270 0.0000 35214.1418 -53036.3476 308.5244 -88250.4893 -52841.7719 309.1079 -12011.2023 45.8538 456015.4922 18.8493 15.9877 SMD 3288700 -13.7177 -2.2186 -27.0476 0 0 -160.284 PRESSURE: 3288700 -11669.2 161.324 -2.8186 161.324 -12158.4 365.955 -0.797912 356.162 -13016.6 GPRESSURE: 3288700 434.423 -115.629 -9.86894 -15.8108 83.9542 25.6104 -102.357 22.3536 -1090.47 PRESSAVG: 3288700 926.066 40.1003 -8.17267 40.1003 100.091 106.19 1.6969 74.8667 -1011.47 GPRESSAVG: 3288700 928.573 36.7114 2.39028 47.6012 105.128 107.897 -1.25175 83.4188 -1010.15 ENERGY: 3288700 6343.1623 12218.4541 4954.8846 227.8453 -112961.6809 962.4444 1.2750 0.0000 35100.1688 -53153.4465 307.5258 -88253.6153 -52963.7665 308.6124 -12281.4138 -190.6963 457462.6788 4.8947 7.8513 SMD 3288800 -13.8373 -2.45827 -27.1037 0 0 -141.146 PRESSURE: 3288800 -10997.4 483.688 -235.648 483.688 -12426 125.55 -236.982 125.257 -12886.6 GPRESSURE: 3288800 821.338 142.133 -207.29 171.305 -61.5279 156.273 -298.537 132.278 -1046.02 PRESSAVG: 3288800 876.188 35.5677 -79.3201 35.5677 75.7585 70.3085 -79.3193 63.4739 -1018.15 GPRESSAVG: 3288800 869.794 36.8268 -92.444 33.1247 77.902 63.2928 -74.0584 59.12 -1012.54 ENERGY: 3288800 6352.9593 12217.1019 4996.0331 227.3132 -113375.0939 1107.3874 0.8313 0.0000 35220.7317 -53252.7359 308.5821 -88473.4676 -53068.2909 308.4137 -12103.3472 -95.4049 456880.9028 -22.0677 -21.6145 SMD 3288900 -14.108 -2.58246 -27.0771 0 0 -150.722 PRESSURE: 3288900 -11365.9 430.039 -338.49 430.039 -12177.1 -144.609 -338.784 -126.276 -13048.5 GPRESSURE: 3288900 595.944 107.573 -98.1807 38.0003 55.2767 75.6308 -182.874 49.7826 -1213.06 PRESSAVG: 3288900 941.74 73.4069 45.1749 73.4069 174.184 -11.8434 45.2873 -2.68326 -1135.97 GPRESSAVG: 3288900 947.245 77.0234 48.7235 75.8235 173.666 1.42914 40.7545 5.83095 -1133.75 ENERGY: 3288900 6295.5820 12082.4995 4953.2205 225.8031 -113282.2447 1178.0613 2.1078 0.0000 35184.5526 -53360.4180 308.2652 -88544.9706 -53171.2515 307.9542 -12197.1608 -187.2789 456544.4678 -6.6831 -4.2796 SMD 3289000 -13.5122 -2.14666 -26.7169 0 0 -276.204 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3289000 -11620.5 155.517 -71.4885 155.517 -11819.5 276.649 -73.3033 284.2 -13608.1 GPRESSURE: 3289000 653.048 -30.2662 59.4796 -64.4955 387.043 116.744 -59.3658 -53.4435 -1337.47 PRESSAVG: 3289000 831.371 95.9696 23.9719 95.9696 218.467 43.9974 30.8187 41.8644 -989.119 GPRESSAVG: 3289000 842.208 104.469 25.8011 84.9659 210.958 37.3159 28.322 39.0519 -990.044 TIMING: 3289000 CPU: 46575.5, 0.0229393/step Wall: 46575.5, 0.0229393/step, 25.2969 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3289000 6424.9919 12078.0051 4937.8136 253.2394 -113285.4872 1183.9468 1.5971 0.0000 34944.0207 -53461.8727 306.1578 -88405.8934 -53282.9393 307.0852 -12349.3791 -99.1259 456639.4449 20.2399 21.0409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3289000 WRITING COORDINATES TO DCD FILE AT STEP 3289000 WRITING COORDINATES TO RESTART FILE AT STEP 3289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3289000 FINISHED WRITING RESTART VELOCITIES SMD 3289100 -13.3479 -2.18735 -26.8764 0 0 -221.164 PRESSURE: 3289100 -11511.1 461.437 165.632 461.437 -12368.3 510.279 165.652 511.322 -13634.4 GPRESSURE: 3289100 818.46 145.79 108.446 111.103 187.366 342.159 67.4413 89.1971 -1323.99 PRESSAVG: 3289100 791.09 3.35872 -40.4531 3.35872 274.359 105.52 -41.1686 110.098 -1038.56 GPRESSAVG: 3289100 778.818 -9.80267 -31.4384 9.86027 269.311 106.573 -37.2877 102.488 -1033.48 ENERGY: 3289100 6394.5800 12172.7235 4987.2405 240.5373 -113302.9940 1069.7766 1.3926 0.0000 34936.0537 -53500.6897 306.0880 -88436.7434 -53316.2605 306.9363 -12504.5893 -106.0548 456160.4804 8.9638 4.8843 SMD 3289200 -13.5593 -2.66012 -26.7483 0 0 -265.995 PRESSURE: 3289200 -11493.3 131.972 -226.1 131.972 -12214.6 141.076 -234.531 134.008 -13715.4 GPRESSURE: 3289200 667.106 40.5234 -389.988 107.381 253.146 60.3071 -326.508 183.148 -1541.74 PRESSAVG: 3289200 826.783 -35.9312 -20.5336 -35.9312 234.506 35.5323 -25.2843 33.3543 -1046.95 GPRESSAVG: 3289200 820.78 -32.0966 -26.7775 -38.0579 236.345 25.713 -34.5195 39.0142 -1049.33 ENERGY: 3289200 6465.9289 12130.0418 4944.9399 245.8316 -113509.5446 1298.3207 1.7814 0.0000 34924.0913 -53498.6090 305.9832 -88422.7003 -53312.5570 307.1928 -12474.4239 -207.1636 455831.5091 4.7781 2.5994 SMD 3289300 -13.1922 -2.92725 -26.7381 0 0 -269.882 PRESSURE: 3289300 -11060.1 -247.649 97.8855 -247.649 -12245.2 222.012 86.9222 222.732 -13139.4 GPRESSURE: 3289300 908.841 -148.188 82.3667 -172.133 118.18 -17.2595 136.928 -64.5472 -1084.67 PRESSAVG: 3289300 869.837 -107.509 43.0581 -107.509 107.82 92.1096 33.3681 90.8407 -1068.77 GPRESSAVG: 3289300 879.718 -110.157 38.9702 -92.3169 112.947 105.918 39.0221 96.8923 -1081.59 ENERGY: 3289300 6382.7437 12152.6763 4959.7954 221.9300 -113640.2958 1339.6867 1.5194 0.0000 35000.0769 -53581.8675 306.6489 -88581.9444 -53400.5455 306.7614 -12148.2493 -19.2147 455463.7401 -30.3697 -29.6407 SMD 3289400 -13.1099 -2.72609 -26.9575 0 0 -194.02 PRESSURE: 3289400 -11283.8 -338.618 -30.5307 -338.618 -11751.6 140.725 -37.687 146.399 -12929.8 GPRESSURE: 3289400 873.268 -237.084 -185.279 -245.332 373.847 45.7813 -89.3217 -59.2274 -821.506 PRESSAVG: 3289400 895.5 -176.458 -66.2663 -176.458 222.254 11.3747 -75.3225 15.4322 -1099.72 GPRESSAVG: 3289400 898.724 -173.807 -62.1477 -178.808 223.323 10.5777 -73.4904 0.304246 -1087.43 ENERGY: 3289400 6394.7007 12187.5924 4911.7237 247.4595 -113790.7063 1424.6701 1.2840 0.0000 35016.8118 -53606.4641 306.7955 -88623.2759 -53416.0304 306.9463 -11988.3818 141.8694 455841.1039 6.0100 11.5384 SMD 3289500 -13.1678 -2.4381 -26.9977 0 0 -180.406 PRESSURE: 3289500 -11281.8 -350.188 13.5074 -350.188 -11905.7 -126.486 12.9857 -116.454 -12969.8 GPRESSURE: 3289500 890.594 -152.33 -5.71109 -160.848 465.945 -112.444 -6.2828 -112.248 -788.241 PRESSAVG: 3289500 663.064 -169.155 -69.725 -169.155 250.986 6.65745 -74.6371 13.0435 -1055.61 GPRESSAVG: 3289500 664.664 -166.588 -63.9689 -176.464 259.097 6.74462 -71.9034 28.1572 -1055.04 ENERGY: 3289500 6300.9103 12208.1779 4999.7888 236.3012 -113723.6199 1305.2361 1.1392 0.0000 35099.0477 -53573.0188 307.5160 -88672.0664 -53385.6457 307.1706 -12052.4241 189.4327 455826.1704 -47.1856 -43.7581 SMD 3289600 -13.3007 -2.25714 -26.7741 0 0 -258.441 PRESSURE: 3289600 -11677.2 -750.236 119.844 -750.236 -11777.2 75.5695 122.719 72.9931 -13152.5 GPRESSURE: 3289600 589.348 -515.807 -30.8959 -497.274 276.965 14.2142 25.266 89.7731 -806.383 PRESSAVG: 3289600 798.002 -137.512 9.82483 -137.512 278.129 73.7423 10.693 81.1955 -992.678 GPRESSAVG: 3289600 798.135 -133.616 -5.84157 -143.839 270.477 72.0107 16.963 83.1905 -992.569 ENERGY: 3289600 6384.1156 12181.6482 4947.1967 239.9170 -113498.2634 1115.2541 0.2665 0.0000 35126.3672 -53503.4980 307.7554 -88629.8652 -53322.0836 307.8045 -12202.2853 19.9765 455806.8338 27.8178 25.3475 SMD 3289700 -13.0733 -2.39525 -26.915 0 0 -209.827 PRESSURE: 3289700 -12060.6 -625.289 177.67 -625.289 -12367.2 118.592 182.8 112.643 -13941.9 GPRESSURE: 3289700 323.114 -344.148 308.342 83.2554 -30.8414 89.8673 190.145 -117.965 -1586.79 PRESSAVG: 3289700 695.448 -167.622 41.4486 -167.622 311.309 47.7662 46.204 39.1154 -993.054 GPRESSAVG: 3289700 693.168 -172.048 54.4803 -159.705 319.425 50.927 36.4937 26.0123 -997.013 ENERGY: 3289700 6378.7177 12260.1655 4932.8274 251.7050 -113421.3573 1078.7238 0.4250 0.0000 34998.2272 -53520.5657 306.6327 -88518.7929 -53336.5319 307.6742 -12789.9010 -431.5053 456432.8536 4.5675 5.1934 SMD 3289800 -13.0597 -2.60771 -26.9355 0 0 -203.047 PRESSURE: 3289800 -11318.9 -211.017 -219.864 -211.017 -12270.6 130.773 -215.963 126.001 -13007.7 GPRESSURE: 3289800 973.472 -66.8944 -313.309 -63.3521 190.405 89.2256 -149.486 144.262 -746.735 PRESSAVG: 3289800 931.45 -140.259 -13.5656 -140.259 174.575 67.1745 -7.40578 62.5977 -1057.25 GPRESSAVG: 3289800 933.302 -138.888 -15.6556 -137.535 163.388 56.9802 -5.16106 64.1008 -1050.86 ENERGY: 3289800 6349.8652 12156.5387 4907.7972 240.1525 -113607.6464 1263.6376 0.3344 0.0000 35154.8842 -53534.4365 308.0052 -88689.3207 -53345.7368 307.4603 -12199.0735 139.0477 456662.6301 16.2600 15.2751 SMD 3289900 -13.4812 -2.68966 -27.0889 0 0 -150.101 PRESSURE: 3289900 -11683.9 -112.737 -152.463 -112.737 -12058.3 -159.776 -155.26 -175.413 -12923.5 GPRESSURE: 3289900 800.476 -97.2694 24.7342 85.9321 339.324 40.9529 30.0262 -89.2596 -701.003 PRESSAVG: 3289900 731.552 -146.493 25.4139 -146.493 205.446 32.0837 26.9324 26.4147 -976.468 GPRESSAVG: 3289900 726.342 -151.42 15.3415 -150.985 206.553 41.1895 29.6174 28.6571 -986.5 ENERGY: 3289900 6363.3478 12187.5435 4852.9441 244.0695 -113897.5889 1552.3868 1.7814 0.0000 35110.7375 -53584.7783 307.6184 -88695.5158 -53402.3319 307.6611 -12221.9050 146.2657 455937.0870 -13.1565 -17.8685 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3290000 -13.3218 -2.3181 -27.1316 0 0 -135.615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3290000 -11583.8 -144.479 -34.2323 -144.479 -12218.4 -23.612 -33.1019 -28.1893 -13294.3 GPRESSURE: 3290000 723.714 21.0527 5.54737 -51.754 216.256 91.5272 144.597 -54.8126 -1252.08 PRESSAVG: 3290000 672.188 -84.401 176.498 -84.401 182.76 28.3913 174.655 18.2039 -959.65 GPRESSAVG: 3290000 681.224 -86.5939 176.644 -78.7753 186.164 19.5889 174.386 19.3675 -965.567 TIMING: 3290000 CPU: 46598.5, 0.0229608/step Wall: 46598.5, 0.0229608/step, 25.3143 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290000 6379.6587 12201.9847 4963.1446 243.8400 -113606.7018 1218.6673 0.7615 0.0000 34999.7105 -53598.9345 306.6457 -88598.6450 -53410.6935 307.9717 -12365.5100 -104.0382 455961.2886 -34.9005 -32.7264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3290000 WRITING COORDINATES TO DCD FILE AT STEP 3290000 WRITING COORDINATES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART VELOCITIES SMD 3290100 -13.3682 -2.66203 -26.9977 0 0 -182.496 PRESSURE: 3290100 -11542 -89.1165 71.6363 -89.1165 -11799.7 54.7537 69.1534 45.8789 -12995.5 GPRESSURE: 3290100 633.826 -163.637 -69.9403 -93.2234 244.202 184.127 86.3977 226.583 -1159.41 PRESSAVG: 3290100 746.01 -173.64 -44.839 -173.64 361.989 -90.2856 -44.2378 -98.4993 -1038.33 GPRESSAVG: 3290100 743.931 -172.583 -34.2358 -177.279 355.775 -82.132 -54.3821 -99.4801 -1020.66 ENERGY: 3290100 6391.0010 12172.8446 4916.7000 246.0825 -113640.9634 1193.3575 0.8785 0.0000 35131.0432 -53589.0561 307.7964 -88720.0993 -53409.8231 307.4269 -12112.3992 -93.7930 454852.5682 23.2239 26.3477 SMD 3290200 -13.538 -2.55775 -27.0221 0 0 -174.361 PRESSURE: 3290200 -11715 144.121 271.166 144.121 -11459.3 -262.213 267.402 -272.22 -13187.6 GPRESSURE: 3290200 670.634 6.87889 304.115 -22.3739 984.982 -195.058 127.466 -182.617 -920.387 PRESSAVG: 3290200 714.739 -11.5021 104.775 -11.5021 270.931 -69.0856 101.929 -78.3696 -956.058 GPRESSAVG: 3290200 712.117 -10.0794 107.001 -23.1974 274.697 -63.5307 103.96 -88.3702 -963.069 ENERGY: 3290200 6342.7444 12155.9680 4994.7908 254.3103 -113799.6357 1346.4731 0.5922 0.0000 35146.2740 -53558.4830 307.9298 -88704.7570 -53368.4096 308.4030 -12120.6446 245.0762 454592.1400 9.8704 7.9149 SMD 3290300 -13.8794 -2.47689 -26.9677 0 0 -193.61 PRESSURE: 3290300 -12020.5 -205.348 -174.098 -205.348 -12031.5 -110.491 -170.086 -125.814 -12849.9 GPRESSURE: 3290300 451.959 -132.605 -78.4286 -128.897 336.586 -264.05 -117.136 -130.735 -879.377 PRESSAVG: 3290300 765.576 -27.9838 35.1654 -27.9838 340.835 -78.8425 35.0213 -90.0233 -1119.8 GPRESSAVG: 3290300 768.871 -21.3412 33.1201 -29.5716 347.471 -87.6094 38.4119 -70.2498 -1117.7 ENERGY: 3290300 6404.4079 12028.7571 4951.6865 240.6406 -113431.6695 1098.1531 0.8006 0.0000 35184.3717 -53522.8520 308.2636 -88707.2237 -53330.5005 307.5015 -12300.6428 -30.2772 454876.9367 -4.4621 -0.4517 SMD 3290400 -13.9042 -2.55493 -27.0322 0 0 -171.528 PRESSURE: 3290400 -11869 -206.969 68.3272 -206.969 -12196.4 -121.638 76.0447 -143.345 -13276.9 GPRESSURE: 3290400 436.505 210.042 -85.8677 29.6114 91.8388 -25.7649 -112.382 -55.9681 -1280.24 PRESSAVG: 3290400 664.914 -7.21482 74.4452 -7.21482 240.737 -56.3207 81.1887 -80.2237 -911.991 GPRESSAVG: 3290400 658.834 -15.7229 66.8892 12.9545 236.787 -53.6094 78.1355 -89.0022 -905.053 ENERGY: 3290400 6456.9698 12131.6934 4985.4325 256.0453 -113527.5850 1158.3441 0.8716 0.0000 35013.4326 -53524.7957 306.7659 -88538.2283 -53340.4602 307.6592 -12447.4301 -250.6317 455383.0245 -2.1133 -3.1442 SMD 3290500 -13.9516 -2.49346 -27.0553 0 0 -163.867 PRESSURE: 3290500 -11713.1 276.544 -49.9627 276.544 -12058.1 -205.229 -40.1047 -219.569 -13138.8 GPRESSURE: 3290500 1022.15 90.2915 -65.7167 289.633 582.399 -117.778 -81.7234 -26.0349 -780.332 PRESSAVG: 3290500 748.366 49.6 -18.0908 49.6 224.103 -59.1764 -7.25357 -85.2388 -1041.16 GPRESSAVG: 3290500 749.306 52.0673 -16.2604 40.0902 221.031 -72.2987 -8.18807 -71.7541 -1044.06 ENERGY: 3290500 6394.2285 12266.5950 4959.1174 247.4333 -113949.1125 1490.9903 1.1686 0.0000 35028.5162 -53561.0631 306.8981 -88589.5793 -53383.6852 307.7856 -12303.3149 274.7404 454632.5508 -22.8966 -24.5748 SMD 3290600 -13.8702 -2.80861 -26.7749 0 0 -261.61 PRESSURE: 3290600 -11689.5 78.3605 -101.688 78.3605 -12130.7 -121.188 -96.7179 -133.711 -12491.5 GPRESSURE: 3290600 955.259 -44.175 60.524 -75.175 447.735 -50.4041 -95.2701 -34.8744 -438.861 PRESSAVG: 3290600 717.592 -18.0117 54.4891 -18.0117 182.068 -45.7482 61.875 -55.8705 -978.3 GPRESSAVG: 3290600 720.33 -19.2868 67.1001 -21.839 177.757 -30.8236 62.7032 -61.8325 -983.228 ENERGY: 3290600 6412.9000 12143.2828 4988.3837 225.8727 -113785.1257 1359.4455 1.1087 0.0000 35116.4517 -53537.6806 307.6685 -88654.1323 -53351.4862 308.1374 -12103.9197 321.3778 454736.3144 -26.2133 -28.3803 SMD 3290700 -13.8208 -3.2194 -26.6515 0 0 -304.838 PRESSURE: 3290700 -11750.1 -102.926 241.846 -102.926 -12024.1 -256.046 249.36 -269.383 -12918.1 GPRESSURE: 3290700 345.203 -305.76 204.546 -276.06 31.6086 -251.26 309.878 -19.6261 -1149.07 PRESSAVG: 3290700 707.539 8.8076 53.765 8.8076 190.5 -33.66 61.4082 -47.6353 -876.536 GPRESSAVG: 3290700 709.006 12.8017 50.092 -1.17098 192.647 -38.5782 64.3706 -49.3121 -891.569 ENERGY: 3290700 6410.9898 12271.3167 4966.3625 229.9815 -113342.1238 1000.7229 1.5051 0.0000 35051.4707 -53409.7745 307.0992 -88461.2453 -53225.5429 307.3060 -12230.7369 -257.4207 455833.9020 7.1676 3.3615 SMD 3290800 -13.7071 -2.51461 -26.6987 0 0 -288.804 PRESSURE: 3290800 -11509.2 -226.278 -94.9213 -226.278 -12168.4 -90.3272 -85.5334 -97.2504 -13185.3 GPRESSURE: 3290800 584.165 -209.651 128.289 -6.28552 275.373 -39.7539 -62.0335 -11.7149 -974.544 PRESSAVG: 3290800 711.62 -46.319 57.5126 -46.319 206.543 -125.825 66.0792 -135.8 -913.494 GPRESSAVG: 3290800 706.478 -54.7961 45.3601 -24.6847 203.31 -119.892 73.3113 -142.643 -897.971 ENERGY: 3290800 6342.9332 12290.3856 4952.8233 238.6241 -113343.9940 1053.4629 1.0348 0.0000 35118.6505 -53346.0795 307.6878 -88464.7301 -53157.5653 308.0956 -12287.6182 -38.3353 455170.2584 1.5564 3.9390 SMD 3290900 -13.7837 -2.384 -26.7665 0 0 -265.592 PRESSURE: 3290900 -11296.6 13.2839 -92.0817 13.2839 -12285.2 163.874 -93.1038 153.737 -13234.9 GPRESSURE: 3290900 662.057 65.9009 -2.79986 53.474 -3.54016 -106.294 -84.8445 27.2634 -1112.62 PRESSAVG: 3290900 640.016 -46.4276 -49.723 -46.4276 270.01 -22.379 -30.7706 -61.3623 -1012.04 GPRESSAVG: 3290900 635.486 -43.145 -47.3718 -53.2627 279.273 -26.0996 -36.1004 -59.4559 -1008.94 ENERGY: 3290900 6470.0012 12380.2036 4981.6580 264.5058 -113624.2737 1212.2014 1.1727 0.0000 35053.2998 -53261.2312 307.1152 -88314.5310 -53084.9086 308.0998 -12272.2246 -151.3662 454821.0916 -34.0050 -31.3923 SMD 3291000 -13.3635 -3.03807 -27.049 0 0 -167.809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3291000 -11496.9 106.554 27.5257 106.554 -11971.7 93.7844 29.1582 80.8516 -13083.7 GPRESSURE: 3291000 754.537 -23.216 77.3132 -66.3866 126.499 -170.676 -143.159 -157.563 -1027.39 PRESSAVG: 3291000 684.395 -48.0433 5.05391 -48.0433 243.209 -77.4022 6.03607 -87.1296 -967.004 GPRESSAVG: 3291000 694.981 -47.0379 8.55881 -49.0155 244.03 -85.8518 4.80662 -82.6086 -970.651 TIMING: 3291000 CPU: 46621.4, 0.0229563/step Wall: 46621.4, 0.0229563/step, 25.3029 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3291000 6417.0973 12139.9333 4994.6770 252.5651 -113474.1053 1094.4977 1.1582 0.0000 35252.7927 -53321.3841 308.8630 -88574.1768 -53137.4239 309.0007 -12184.0871 -48.7851 454797.9879 -13.1333 -10.5469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3291000 WRITING COORDINATES TO DCD FILE AT STEP 3291000 WRITING COORDINATES TO RESTART FILE AT STEP 3291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3291000 FINISHED WRITING RESTART VELOCITIES SMD 3291100 -13.8157 -2.60726 -26.7916 0 0 -257.545 PRESSURE: 3291100 -12077.9 81.4411 154.755 81.4411 -12649.9 256.549 154.175 243.065 -14088.2 GPRESSURE: 3291100 341.736 -93.1706 104.878 -71.6707 -145.354 2.75591 82.806 185.425 -1640.88 PRESSAVG: 3291100 790.023 -47.3662 143.825 -47.3662 304.205 -42.4447 142.702 -52.3713 -1059.74 GPRESSAVG: 3291100 786.603 -50.979 136.42 -54.757 306.715 -41.6646 145.054 -53.8675 -1064.75 ENERGY: 3291100 6479.5517 12096.8151 4980.9767 244.4151 -113303.9805 951.8012 1.1563 0.0000 35256.7511 -53292.5132 308.8977 -88549.2644 -53107.7823 308.6717 -12938.6553 -481.4994 455505.8160 11.4965 9.5234 SMD 3291200 -14.3642 -2.64114 -26.8759 0 0 -228.635 PRESSURE: 3291200 -11526.1 181.188 269.302 181.188 -12115.5 -99.4981 267.679 -124.684 -13023.9 GPRESSURE: 3291200 884.811 3.04017 135.744 113.025 336.031 -52.8816 223.751 -203.061 -686.983 PRESSAVG: 3291200 715.097 9.38605 91.1835 9.38605 330.354 -118.852 98.864 -154.328 -1067.05 GPRESSAVG: 3291200 717.121 7.63791 91.2129 22.6639 325.233 -119.289 94.1357 -150.729 -1058.49 ENERGY: 3291200 6394.4088 12177.6778 4964.4278 245.8284 -113711.5570 1290.5546 2.2572 0.0000 35283.5877 -53352.8148 309.1329 -88636.4025 -53170.3504 308.5129 -12221.8063 177.9531 454451.6011 -7.2006 -5.3797 LDB: ============= START OF LOAD BALANCING ============== 46633.7 LDB: ============== END OF LOAD BALANCING =============== 46633.7 SMD 3291300 -14.3429 -2.68134 -27.1113 0 0 -147.207 PRESSURE: 3291300 -11224.4 -348.328 205.764 -348.328 -11936 -497.875 195.976 -519.371 -13023.4 GPRESSURE: 3291300 812.854 -325.055 253.396 -317.761 118.607 -387.11 176.828 -164.501 -994.399 PRESSAVG: 3291300 828.099 68.5869 126.652 68.5869 200.687 -206.077 119.538 -227.145 -1001.44 GPRESSAVG: 3291300 816.092 78.501 134.5 60.2182 203.857 -197.822 117.207 -225.829 -1004.82 ENERGY: 3291300 6355.6437 12299.7974 4978.4893 240.3937 -113463.9031 1207.4585 2.6763 0.0000 34995.3921 -53384.0520 306.6079 -88379.4441 -53194.9834 307.8624 -12061.2961 -20.9795 455014.6398 9.1146 5.0431 LDB: ============= START OF LOAD BALANCING ============== 46636 LDB: TIME 46636 LOAD: AVG 1.51184 MAX 1.54367 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22943 LDB: TIME 46636 LOAD: AVG 1.51184 MAX 1.54367 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22943 LDB: ============== END OF LOAD BALANCING =============== 46636 SMD 3291400 -13.9346 -2.557 -27.3723 0 0 -56.8542 PRESSURE: 3291400 -11841.6 218.735 449.175 218.735 -11951.1 -270.3 435.168 -279.036 -13919.9 GPRESSURE: 3291400 684.978 -79.1776 261.985 -69.1879 451.073 -212.948 239.427 -90.9586 -1398.57 PRESSAVG: 3291400 720.779 72.813 169.917 72.813 415.059 -165.659 171.274 -201.803 -1121.35 GPRESSAVG: 3291400 733.623 71.353 165.589 79.4786 414.115 -168.416 179.268 -193.458 -1124.11 ENERGY: 3291400 6412.9940 12279.5727 4969.3456 257.2843 -113494.1555 1107.4160 3.1469 0.0000 35182.5317 -53281.8642 308.2475 -88464.3959 -53093.7527 308.7451 -12570.8494 -87.5059 454541.5570 4.8276 7.8752 SMD 3291500 -13.6148 -2.87305 -27.0587 0 0 -166.148 PRESSURE: 3291500 -11179.4 152.97 19.4347 152.97 -12287.1 -518.374 12.803 -544.578 -13397.5 GPRESSURE: 3291500 1350.02 -37.7714 -125.598 -93.8592 127.821 -282.128 -166.774 -264.893 -1147.85 PRESSAVG: 3291500 809.308 44.52 127.891 44.52 321.766 -232.979 118.604 -251.192 -1087.47 GPRESSAVG: 3291500 810.224 37.6866 127.792 42.8111 318.274 -225.118 106.927 -266.461 -1080.89 ENERGY: 3291500 6405.6922 12348.8659 4956.5092 237.5141 -113487.8147 1098.6958 2.6097 0.0000 35177.1142 -53260.8135 308.2000 -88437.9278 -53077.1682 309.4615 -12287.9774 109.9969 454041.7253 14.5362 15.8711 SMD 3291600 -13.6285 -2.66887 -27.1622 0 0 -130.544 PRESSURE: 3291600 -11067.4 -62.5466 344.1 -62.5466 -11787.8 -317.146 337.727 -340.587 -13202.1 GPRESSURE: 3291600 1000.65 30.9891 186.745 -41.5352 287.625 -166.809 110.58 -35.8789 -1027.47 PRESSAVG: 3291600 886.791 29.7289 138.773 29.7289 294.997 -220.692 132.56 -246.254 -1120.36 GPRESSAVG: 3291600 878.352 38.3303 132.331 23.923 289.058 -228.921 135.504 -239.663 -1127.61 ENERGY: 3291600 6292.4141 12215.4929 4991.1962 233.3937 -113332.3927 1143.7022 2.6313 0.0000 35147.7936 -53305.7686 307.9431 -88453.5622 -53119.8465 308.9516 -12019.0993 86.9335 455369.0381 20.4760 13.2664 SMD 3291700 -13.6626 -2.44887 -26.8089 0 0 -253.648 PRESSURE: 3291700 -12066.2 -60.2137 58.714 -60.2137 -11952.5 105.699 53.1911 78.7979 -13459.2 GPRESSURE: 3291700 409.762 197.103 50.276 162.226 235.16 21.8133 -120.154 37.1645 -1122.54 PRESSAVG: 3291700 903.763 -22.8559 105.248 -22.8559 224.986 -135.016 98.5647 -158.829 -1147.2 GPRESSAVG: 3291700 906.829 -21.7846 115.426 -22.7051 234.347 -124.683 100.851 -161.833 -1136.91 ENERGY: 3291700 6473.1956 12165.7263 5052.6308 254.7251 -113847.4877 1356.5082 2.3407 0.0000 35289.5588 -53252.8022 309.1852 -88542.3611 -53061.4895 308.2763 -12492.6102 -159.2058 454108.6330 -6.1512 1.4216 SMD 3291800 -13.8672 -2.50174 -26.9487 0 0 -205.4 PRESSURE: 3291800 -11409.8 238.246 324.398 238.246 -11634.6 24.4511 317.665 -0.558115 -12260.6 GPRESSURE: 3291800 988.31 323.439 224.784 262.324 737.121 -48.0062 339.345 151.015 -339.524 PRESSAVG: 3291800 767.887 136.129 93.659 136.129 263.453 -119.172 88.6675 -144.479 -1051.06 GPRESSAVG: 3291800 776.682 137.1 87.6881 140.523 260.943 -129.233 88.5 -142.274 -1053.43 ENERGY: 3291800 6408.0752 12208.7237 5023.0652 235.6148 -113748.3228 1347.9697 1.8754 0.0000 35234.6406 -53288.3582 308.7040 -88522.9988 -53105.8309 309.2693 -11768.3385 461.9689 454176.3941 -6.5726 -5.2672 SMD 3291900 -14.3823 -2.61876 -26.6083 0 0 -324.013 PRESSURE: 3291900 -11557.7 124.05 -241.037 124.05 -12108.8 -53.0406 -233.831 -79.0461 -13323.6 GPRESSURE: 3291900 525.301 28.9466 -237.507 252.586 293.332 93.9694 -117.694 150.467 -1452.23 PRESSAVG: 3291900 790.827 71.2639 45.9926 71.2639 276.109 9.82698 47.1258 -13.9372 -1019.07 GPRESSAVG: 3291900 786.032 59.5753 50.1015 64.7895 279.244 10.5292 34.523 -11.553 -1026.56 ENERGY: 3291900 6443.0096 12254.2537 5041.3144 234.7434 -113344.7957 1115.7735 0.5973 0.0000 35016.3146 -53238.7892 306.7912 -88255.1038 -53054.8246 308.3531 -12330.0489 -211.2004 454933.1834 15.9538 12.9043 SMD 3292000 -14.1965 -2.36787 -26.9931 0 0 -190.689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3292000 -11023.4 -425.436 269.76 -425.436 -11861 -224.376 294.229 -284.924 -12755.4 GPRESSURE: 3292000 1381.94 -73.9653 10.3346 -177.587 672.793 -8.75365 242.873 -29.3962 -639.07 PRESSAVG: 3292000 755.078 -23.065 36.0501 -23.065 334.114 -76.9637 45.0648 -107.982 -1070.58 GPRESSAVG: 3292000 760.498 -13.2215 35.7367 -25.3716 330.665 -85.5166 53.347 -93.1335 -1059.39 TIMING: 3292000 CPU: 46644.4, 0.0229374/step Wall: 46644.4, 0.0229374/step, 25.2758 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3292000 6319.8186 12196.4237 5001.0199 253.0033 -113874.8177 1461.9994 0.8802 0.0000 35413.3729 -53228.2998 310.2699 -88641.6727 -53039.1888 309.4474 -11879.9512 471.8891 453226.4485 6.2050 10.5899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3292000 WRITING COORDINATES TO DCD FILE AT STEP 3292000 WRITING COORDINATES TO RESTART FILE AT STEP 3292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3292000 FINISHED WRITING RESTART VELOCITIES SMD 3292100 -14.0688 -2.4891 -26.7787 0 0 -265.508 PRESSURE: 3292100 -12189.9 65.5059 335.868 65.5059 -11867.6 329.404 342.222 322.945 -12741.4 GPRESSURE: 3292100 389.41 220.885 153.704 227.089 289.993 233.814 174.021 301.953 -923.686 PRESSAVG: 3292100 748.241 113.423 -2.66172 113.423 425.01 131.215 10.4297 100.885 -1128.42 GPRESSAVG: 3292100 746.153 105.998 3.66347 119.179 429.967 142.009 13.4734 76.4552 -1139.65 ENERGY: 3292100 6416.9451 12307.6305 4965.0880 255.9184 -113450.9903 1119.1570 0.6377 0.0000 35297.4262 -53088.1875 309.2541 -88385.6137 -52904.6785 309.7063 -12266.2834 -81.4273 453752.3442 14.9446 12.1578 SMD 3292200 -14.433 -2.53753 -26.8578 0 0 -238.392 PRESSURE: 3292200 -10876 -23.9557 196.114 -23.9557 -11397.8 -81.2581 227.842 -110.938 -12502.4 GPRESSURE: 3292200 1522.09 183.995 156.835 46.9964 1037 -145.46 226.638 -339.414 -303.532 PRESSAVG: 3292200 621.297 123.475 60.9905 123.475 307.544 -6.52314 74.6824 -14.9764 -909.499 GPRESSAVG: 3292200 617.48 128.236 44.3684 111.463 300.804 -6.64198 71.9583 -2.63693 -907.214 ENERGY: 3292200 6332.1884 12292.3614 5028.0009 238.9200 -113818.6731 1487.9572 1.0148 0.0000 35354.4376 -53083.7929 309.7536 -88438.2304 -52901.5661 309.4058 -11592.0962 751.8515 453813.1590 6.4476 3.6899 SMD 3292300 -14.2435 -2.40846 -26.9857 0 0 -194.307 PRESSURE: 3292300 -11293.3 21.5908 357.05 21.5908 -11882.4 -181.27 389.026 -223.491 -13744.4 GPRESSURE: 3292300 701.105 23.6463 130.241 167.815 339.257 -235.442 97.6058 -151.15 -1311.16 PRESSAVG: 3292300 778.246 -9.43477 20.4453 -9.43477 240.858 40.8714 40.6034 22.2767 -1003.64 GPRESSAVG: 3292300 772.522 -19.97 24.374 -5.68645 243.627 33.711 46.9017 19.5854 -994.857 ENERGY: 3292300 6425.0099 12254.7557 4974.2408 264.7911 -113707.5493 1225.2451 1.3596 0.0000 35384.5387 -53177.6082 310.0173 -88562.1469 -52994.5234 309.7389 -12306.7408 -90.2657 454874.7505 5.1538 7.0976 SMD 3292400 -13.9495 -2.87348 -26.924 0 0 -216.065 PRESSURE: 3292400 -11160.2 277.021 455.158 277.021 -12054.7 141.294 467.119 127.631 -13480 GPRESSURE: 3292400 737.787 162.802 238.984 290.698 -19.5973 30.2289 85.8774 -73.0082 -1155.47 PRESSAVG: 3292400 873.5 68.1779 58.265 68.1779 333.676 24.5725 84.8076 -6.6942 -1177.62 GPRESSAVG: 3292400 876.406 69.0577 65.8634 75.6786 328.881 25.2202 81.3404 -12.8745 -1178.44 ENERGY: 3292400 6355.1342 12360.0159 4998.8256 258.9042 -113570.1711 1199.8322 1.3617 0.0000 35319.0412 -53077.0560 309.4435 -88396.0973 -52883.9167 309.7945 -12231.6474 -145.7615 455895.6687 9.8521 8.9483 SMD 3292500 -13.5985 -3.07271 -26.6509 0 0 -311.292 PRESSURE: 3292500 -11257.4 246.962 -42.1029 246.962 -11965.9 251.691 -31.7337 230.972 -13373.4 GPRESSURE: 3292500 939.927 191.848 2.96923 124.482 274.396 142.958 -50.3145 -222.6 -1110.82 PRESSAVG: 3292500 809.589 88.4847 30.337 88.4847 379.605 51.6932 42.7962 35.8795 -1088.58 GPRESSAVG: 3292500 817.009 87.0416 34.9488 89.6988 386.072 49.1659 43.4022 40.2169 -1097.44 ENERGY: 3292500 6441.1603 12173.7507 5006.2229 231.4650 -113467.3116 1342.7083 1.3197 0.0000 35205.4135 -53065.2713 308.4479 -88270.6849 -52879.6105 308.9632 -12198.8889 34.5024 455681.3559 33.5381 35.2147 SMD 3292600 -13.8006 -2.60498 -27.0083 0 0 -187.475 PRESSURE: 3292600 -11761.7 -235.465 -267.875 -235.465 -12054.5 -288.23 -262.393 -294.503 -14184.4 GPRESSURE: 3292600 451.012 -200.329 -101.859 -375.992 283.389 -224.993 -240.714 -232.153 -1878.12 PRESSAVG: 3292600 795.135 36.7507 -76.4103 36.7507 303.695 -22.2384 -67.9496 -39.1256 -1148.61 GPRESSAVG: 3292600 797.035 56.1734 -81.6209 21.3416 308.876 -16.0465 -54.7978 -43.7773 -1150.08 ENERGY: 3292600 6407.3624 12264.1552 4958.8261 243.5950 -113575.0159 1202.6097 0.5908 0.0000 35441.8912 -53055.9856 310.5198 -88497.8767 -52870.5597 309.6603 -12666.8792 -381.2399 455612.4219 -16.5941 -14.7234 SMD 3292700 -14.1317 -2.37534 -27.2642 0 0 -98.9238 PRESSURE: 3292700 -11287.4 -196.115 -269.393 -196.115 -11712.9 26.7254 -252.573 3.80346 -13530.9 GPRESSURE: 3292700 1165.09 -169.23 -46.6139 -121.919 485.116 -38.2497 -55.0641 22.1576 -1165.42 PRESSAVG: 3292700 837.284 -70.2582 13.1461 -70.2582 426.179 -7.51011 24.2139 -14.7651 -1282.63 GPRESSAVG: 3292700 831.924 -71.7965 1.70679 -60.3929 424.45 -8.11571 19.1476 -12.9606 -1281.65 ENERGY: 3292700 6470.4099 12144.7065 5022.2561 274.7770 -113552.7578 1270.9163 0.7011 0.0000 35350.7784 -53018.2125 309.7215 -88368.9909 -52825.5507 309.5846 -12177.0610 161.5947 454936.2784 -6.3876 -8.4245 SMD 3292800 -14.1689 -2.71065 -26.6315 0 0 -319.066 PRESSURE: 3292800 -12142.1 33.5465 -269.17 33.5465 -11801.1 -141.841 -267.989 -139.221 -13337.3 GPRESSURE: 3292800 578.897 -10.1991 -177.344 60.7308 358.759 -109.113 -137.315 -228.909 -1048.12 PRESSAVG: 3292800 742.322 -21.5911 -15.7056 -21.5911 427.178 -96.9241 -12.5649 -96.0906 -1099.68 GPRESSAVG: 3292800 748.841 -30.0062 -4.20481 -11.5242 422.161 -98.4757 -25.3842 -89.7675 -1094.66 ENERGY: 3292800 6467.1941 12290.9822 4985.8326 245.2357 -113663.8625 1411.5779 1.1433 0.0000 35285.3834 -52976.5133 309.1486 -88261.8967 -52787.9835 309.8052 -12426.8387 -36.8229 454868.9521 23.2724 25.4487 SMD 3292900 -13.9417 -2.79535 -26.9614 0 0 -204.827 PRESSURE: 3292900 -11640.8 -89.3385 -136.104 -89.3385 -12087.8 21.0322 -130.075 17.2645 -13738.4 GPRESSURE: 3292900 884.158 186.095 -70.7589 88.1514 324.491 134.823 -100.414 -8.77936 -1444.96 PRESSAVG: 3292900 721.728 7.06395 -74.2919 7.06395 412.485 -61.145 -71.5388 -62.197 -1182.65 GPRESSAVG: 3292900 711.568 13.9097 -86.2109 7.78875 418.541 -50.3565 -55.4492 -78.1241 -1188.99 ENERGY: 3292900 6455.2724 12286.8419 4937.0930 237.8984 -113459.3482 1201.8862 0.5704 0.0000 35261.7394 -53078.0465 308.9414 -88339.7859 -52893.9275 309.7700 -12489.0079 -78.7700 455557.4542 -16.1452 -19.6257 SMD 3293000 -14.3007 -2.50375 -26.6258 0 0 -321.743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3293000 -12331.8 -191.953 -208.844 -191.953 -11923.8 -321.781 -192.039 -344.463 -14063.3 GPRESSURE: 3293000 138.922 -184.676 -263.705 -177.938 158.553 -194.975 -142.223 -212.104 -1726.54 PRESSAVG: 3293000 789.361 47.272 -95.6363 47.272 501.747 -21.7637 -84.788 -35.3378 -1257.02 GPRESSAVG: 3293000 783.506 47.2709 -81.6828 37.3292 503.827 -24.7883 -92.9876 -29.0944 -1257.19 TIMING: 3293000 CPU: 46667.3, 0.0229542/step Wall: 46667.3, 0.0229542/step, 25.2878 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3293000 6432.5816 12355.4202 4959.7291 259.9236 -113396.4181 1126.3333 0.3763 0.0000 35206.7552 -53055.2988 308.4597 -88262.0540 -52873.5569 309.7139 -12772.9840 -476.3534 455190.5464 11.3618 10.0472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3293000 WRITING COORDINATES TO DCD FILE AT STEP 3293000 WRITING COORDINATES TO RESTART FILE AT STEP 3293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3293000 FINISHED WRITING RESTART VELOCITIES SMD 3293100 -14.1183 -2.59534 -26.8029 0 0 -260.585 PRESSURE: 3293100 -11696.4 -224.92 -176.364 -224.92 -12056.1 -78.0313 -169.015 -97.1257 -13476.2 GPRESSURE: 3293100 708.262 -64.917 -272.549 -81.5794 38.4113 -61.5431 -98.4975 -215.734 -1295.16 PRESSAVG: 3293100 653.389 5.64685 -12.1285 5.64685 492.881 -99.9712 -6.11772 -111.899 -1138.94 GPRESSAVG: 3293100 652.662 -6.93596 -14.5353 23.0531 492.977 -109.648 -8.48541 -112.7 -1139.2 ENERGY: 3293100 6326.5783 12401.4514 4964.9082 247.3265 -113441.4429 1064.7334 1.0764 0.0000 35441.0041 -52994.3646 310.5120 -88435.3687 -52808.6120 309.8640 -12409.5589 -182.8288 454206.2734 2.4426 2.1470 SMD 3293200 -14.1821 -2.56438 -26.9571 0 0 -207.345 PRESSURE: 3293200 -11237.1 -68.5595 -39.0643 -68.5595 -11859.7 -302.713 -35.8176 -321.742 -13205.8 GPRESSURE: 3293200 990.174 -73.7836 48.2238 56.1294 396.425 -344.869 22.9322 -322.947 -1019.06 PRESSAVG: 3293200 820.683 99.8274 -3.31445 99.8274 383.904 -98.1041 7.56754 -121.009 -1214.67 GPRESSAVG: 3293200 822.838 109.44 -3.01283 83.7571 383.496 -88.9208 10.3063 -124.934 -1215.36 ENERGY: 3293200 6485.4094 12256.5136 4944.8877 240.1679 -113405.4954 1285.7184 1.7708 0.0000 35190.7870 -53000.2406 308.3198 -88191.0277 -52816.3597 309.9458 -12100.8579 122.5143 454789.2812 -3.3612 -3.0093 SMD 3293300 -14.1487 -2.4478 -26.7905 0 0 -265.573 PRESSURE: 3293300 -11861.8 266.812 -383.849 266.812 -11677.9 -118.988 -367.049 -142.827 -13408.3 GPRESSURE: 3293300 451.557 249.084 -50.7949 270.161 370.088 -95.1369 45.3532 -18.6284 -1202.17 PRESSAVG: 3293300 768.304 67.5591 33.401 67.5591 478.995 -130.212 39.8543 -148.298 -1253.85 GPRESSAVG: 3293300 763.028 66.6781 31.0278 49.9399 468.971 -142.586 33.5619 -140.359 -1251.04 ENERGY: 3293300 6371.9008 12334.5600 4958.1225 242.8039 -113027.2711 923.4688 1.6140 0.0000 35124.1259 -53070.6752 307.7357 -88194.8010 -52882.2855 309.0464 -12315.9995 -126.8409 455693.4567 -2.1830 -6.3483 SMD 3293400 -14.0967 -2.47947 -26.6628 0 0 -310.288 PRESSURE: 3293400 -11486.4 -135.835 -45.9028 -135.835 -11877.3 225.675 -36.2175 221.12 -13368.7 GPRESSURE: 3293400 818.554 72.3543 47.1265 -53.2634 301.653 45.0541 165.221 52.3048 -1148.15 PRESSAVG: 3293400 886.518 89.2483 -3.83155 89.2483 397.793 -48.6853 14.5135 -71.3075 -1260.92 GPRESSAVG: 3293400 896.882 96.6068 -7.38056 100.659 403.242 -49.3873 22.321 -72.9222 -1265.53 ENERGY: 3293400 6415.8183 12243.9488 4919.8778 239.5633 -113142.6724 963.9327 1.1813 0.0000 35309.8660 -53048.4843 309.3631 -88358.3503 -52857.1372 309.5589 -12244.1509 -9.3148 454903.9349 7.7985 11.5314 SMD 3293500 -14.0417 -2.80546 -26.7136 0 0 -293 PRESSURE: 3293500 -11009.9 144.708 34.1088 144.708 -11418.3 30.9725 35.474 29.0053 -13445.8 GPRESSURE: 3293500 896.559 96.2187 -116.921 151.962 447.371 -67.787 1.32912 -78.8531 -1319.7 PRESSAVG: 3293500 798.516 -2.41188 -19.2312 -2.41188 409.597 -72.0213 -14.1041 -72.2853 -1186.04 GPRESSAVG: 3293500 789.334 1.68093 -14.7616 3.17506 405.706 -70.6689 -24.8378 -70.5731 -1174.56 ENERGY: 3293500 6407.7490 12241.9692 4995.1393 265.1909 -113059.6807 842.6427 1.6417 0.0000 35155.8987 -53149.4492 308.0141 -88305.3478 -52961.2233 308.4848 -11957.9875 8.0769 453930.7662 7.3588 6.8251 SMD 3293600 -14.3152 -2.7205 -26.8531 0 0 -244.884 PRESSURE: 3293600 -11230.5 38.3306 43.7367 38.3306 -11806.7 7.38675 48.564 3.44749 -13673.1 GPRESSURE: 3293600 641.282 121.527 -64.243 1.12451 234.484 -112.382 113.207 13.5554 -1435.43 PRESSAVG: 3293600 700.464 14.3341 -108.945 14.3341 399.053 -49.6275 -109.32 -51.2444 -1161.33 GPRESSAVG: 3293600 710.001 5.66407 -100.513 22.6753 403.59 -41.7558 -98.0796 -56.9871 -1165.62 ENERGY: 3293600 6427.0815 12285.3413 4972.0487 228.1545 -113330.0036 1022.0878 2.5268 0.0000 35298.9778 -53093.7851 309.2677 -88392.7629 -52906.6005 308.8274 -12236.7483 -186.5540 453468.0009 -20.6043 -17.3433 SMD 3293700 -14.1832 -2.52933 -26.9199 0 0 -222.02 PRESSURE: 3293700 -11422.5 -92.6401 -270.502 -92.6401 -11870.3 -187.242 -269.683 -191.049 -13414.2 GPRESSURE: 3293700 1211.02 191.05 -83.4863 61.1239 477.528 -134.27 58.5383 -147.419 -1120.58 PRESSAVG: 3293700 760.83 81.1534 -67.0165 81.1534 419.233 -45.5733 -60.3217 -56.8664 -1101.9 GPRESSAVG: 3293700 766.56 83.9697 -67.3099 69.1926 424.503 -42.0375 -64.6765 -50.5007 -1104.79 ENERGY: 3293700 6510.2647 12162.0025 4958.9038 228.1850 -113532.6175 1204.8386 2.4549 0.0000 35391.2043 -53074.7637 310.0757 -88465.9680 -52888.8117 309.2680 -12235.6345 189.3230 453806.1039 26.0537 28.7565 SMD 3293800 -14.129 -2.34304 -26.6052 0 0 -331.701 PRESSURE: 3293800 -11874.3 668.874 247.361 668.874 -12109.4 -112.06 266.685 -146.973 -13450.5 GPRESSURE: 3293800 656.906 232.323 310.523 448.896 115.236 -212.878 341.863 -146.542 -1343.66 PRESSAVG: 3293800 751.091 84.0769 9.99883 84.0769 372.239 18.0285 17.2952 5.14563 -1134.97 GPRESSAVG: 3293800 754.675 78.9383 -0.213625 86.1863 370.576 8.87029 17.5829 3.77081 -1138.15 ENERGY: 3293800 6481.4073 12325.7882 4948.8475 249.9067 -113068.1040 967.4575 0.6770 0.0000 35094.4960 -52999.5239 307.4761 -88094.0198 -52818.8941 309.3704 -12478.0897 -190.5066 453976.1807 -3.8804 -4.3008 SMD 3293900 -13.83 -2.32104 -26.7037 0 0 -297.812 PRESSURE: 3293900 -11886.2 84.0476 290.902 84.0476 -12196.1 216.741 292.636 201.337 -13727.7 GPRESSURE: 3293900 680.564 -70.4782 222.28 103.09 115.902 162.334 172.577 237.316 -1290.21 PRESSAVG: 3293900 731.938 -46.9464 69.9754 -46.9464 288.691 18.4602 77.9279 -1.32665 -1025.65 GPRESSAVG: 3293900 723.445 -58.2954 68.5452 -48.8297 287.212 24.3078 82.5399 -0.0562187 -1025.47 ENERGY: 3293900 6532.1612 12148.8489 4977.8094 260.4558 -113513.7848 1228.6244 0.8016 0.0000 35339.6032 -53025.4804 309.6236 -88365.0835 -52844.4091 309.1844 -12603.3477 -164.5806 454457.2948 -1.6742 -4.9386 SMD 3294000 -14.018 -2.54962 -26.7944 0 0 -266.669 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3294000 -11878.3 -148.858 299.728 -148.858 -12290 -187.625 305.765 -201.093 -13967.6 GPRESSURE: 3294000 519.191 115.351 242.756 -51.2653 170.922 -79.0967 157.961 60.6598 -1622.12 PRESSAVG: 3294000 793.115 61.7828 17.6069 61.7828 427.066 -14.3244 19.8412 -29.765 -1149.01 GPRESSAVG: 3294000 787.721 71.1583 10.0316 71.3826 416.837 -18.9811 16.1275 -37.5073 -1143.13 TIMING: 3294000 CPU: 46690.3, 0.0229815/step Wall: 46690.3, 0.0229815/step, 25.3116 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3294000 6395.3543 12173.7704 5042.0125 254.4448 -113302.4665 1079.4523 0.8828 0.0000 35144.9867 -53211.5629 307.9185 -88356.5495 -53030.0224 309.6296 -12711.9585 -310.6691 455064.3925 23.7224 20.4755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3294000 WRITING COORDINATES TO DCD FILE AT STEP 3294000 WRITING COORDINATES TO RESTART FILE AT STEP 3294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3294000 FINISHED WRITING RESTART VELOCITIES SMD 3294100 -14.079 -2.40829 -26.9051 0 0 -228.54 PRESSURE: 3294100 -10962.6 -178.433 -195.184 -178.433 -11981.5 -230.138 -188.774 -234.37 -13240.3 GPRESSURE: 3294100 1176.18 -203.2 -216.033 -85.0148 380.727 56.4689 -106.032 127.112 -902.237 PRESSAVG: 3294100 841.911 119.062 102.24 119.062 397.312 -3.48649 117.734 -25.2045 -1282.28 GPRESSAVG: 3294100 849.22 127.067 99.0225 113.901 405.319 1.60461 113.693 -9.62477 -1286.96 ENERGY: 3294100 6409.6945 12179.8798 5015.4718 245.5428 -113614.0863 1227.5218 1.1140 0.0000 35284.7844 -53250.0772 309.1433 -88534.8615 -53065.2488 308.4144 -12061.4679 218.2241 454708.7416 -14.3539 -10.8055 SMD 3294200 -14.2604 -2.58889 -26.9832 0 0 -201.773 PRESSURE: 3294200 -10324.6 -107.163 -66.4111 -107.163 -11663.9 -81.1365 -60.2613 -72.936 -12924.3 GPRESSURE: 3294200 1457.4 69.2634 -102.596 136.041 385.815 -152.351 -16.7436 -99.3528 -672.233 PRESSAVG: 3294200 926.412 88.4713 -48.9692 88.4713 208.098 -118.59 -42.0389 -116.512 -1181.37 GPRESSAVG: 3294200 926.183 92.8118 -36.8592 84.479 204.615 -121.133 -39.9171 -123.252 -1179.32 ENERGY: 3294200 6413.8520 12146.2143 5059.5362 240.3348 -113419.5929 1131.2505 0.7877 0.0000 35140.0637 -53287.5536 307.8754 -88427.6173 -53107.3405 308.5837 -11637.5989 390.3273 453398.9496 -15.6218 -16.1757 SMD 3294300 -14.1855 -2.83063 -26.828 0 0 -256.032 PRESSURE: 3294300 -11073.4 209.298 -133.485 209.298 -12040.9 4.10012 -127.71 8.7242 -13253.6 GPRESSURE: 3294300 1079.33 298.282 -187.522 198.96 240.56 -11.8279 -186.544 -25.7262 -825.821 PRESSAVG: 3294300 835.765 128.229 53.8556 128.229 270.536 -84.3553 60.6058 -80.5021 -1134.03 GPRESSAVG: 3294300 832.258 124 50.9513 133.897 271.901 -93.8796 64.7717 -73.3965 -1135.04 ENERGY: 3294300 6347.7500 12203.3739 5003.9434 244.6327 -113626.1427 1261.0866 0.8246 0.0000 35245.1950 -53319.3365 308.7965 -88564.5315 -53131.3415 309.7567 -12122.6186 164.6879 453177.4122 -9.2428 -10.2927 SMD 3294400 -14.2966 -2.56377 -26.8258 0 0 -257.135 PRESSURE: 3294400 -11906.1 -12.7448 112.012 -12.7448 -12478.5 110.916 114.612 113.881 -13193.2 GPRESSURE: 3294400 561.803 68.7173 7.66687 -4.96161 -250.394 0.873057 74.3755 89.3605 -1197.63 PRESSAVG: 3294400 799.094 57.0447 72.3053 57.0447 216.899 -80.037 78.4968 -76.2579 -948.734 GPRESSAVG: 3294400 810.15 58.6171 70.1005 59.9263 211.156 -80.5763 82.3515 -87.8135 -958.756 ENERGY: 3294400 6444.0870 12234.1393 4957.8405 245.8252 -112996.5701 852.6607 0.6931 0.0000 35011.3333 -53249.9909 306.7475 -88261.3242 -53063.3112 308.4270 -12525.9150 -295.4057 455157.1533 22.4196 20.8501 SMD 3294500 -14.5076 -2.58578 -26.7276 0 0 -291.62 PRESSURE: 3294500 -11406.6 -21.4692 100.66 -21.4692 -11847.9 -289.059 106.784 -298.542 -13357.4 GPRESSURE: 3294500 599.011 67.5982 114.06 -103.282 254.839 -275.263 102.292 -283.201 -1096.1 PRESSAVG: 3294500 832.163 26.5133 73.2159 26.5133 294.316 -7.0597 80.7455 -13.9613 -1150.35 GPRESSAVG: 3294500 822.222 19.1099 82.5391 27.5524 298.58 -2.23241 85.0069 -5.63552 -1136.87 ENERGY: 3294500 6443.0215 12098.7954 4967.4896 239.8328 -113243.5041 1073.7301 2.1044 0.0000 35272.6215 -53145.9087 309.0368 -88418.5302 -52959.3365 308.3929 -12203.9352 -80.7503 454601.7071 -7.9552 -5.3574 SMD 3294600 -14.343 -2.65136 -26.7493 0 0 -284.411 PRESSURE: 3294600 -11744.2 2.7896 166.455 2.7896 -11714.6 -72.7573 171.152 -83.3685 -13591.1 GPRESSURE: 3294600 447.47 31.1963 51.7499 206.936 294.087 60.1844 -67.456 -219.813 -1374.54 PRESSAVG: 3294600 817.859 48.7465 149.91 48.7465 293.684 -66.3752 154.549 -74.2229 -1110.83 GPRESSAVG: 3294600 813.64 58.7751 149.102 48.2111 300.857 -61.0832 141.189 -67.7741 -1114.19 ENERGY: 3294600 6435.2318 12264.9695 4977.5430 264.3676 -113437.1252 1183.1721 1.3730 0.0000 35182.2339 -53128.2344 308.2449 -88310.4683 -52932.9819 309.2817 -12349.9802 -210.9940 454754.4408 0.2386 0.1020 SMD 3294700 -14.1992 -2.46577 -26.8808 0 0 -239.064 PRESSURE: 3294700 -11172.6 90.9349 334.377 90.9349 -11764.6 415.208 338.337 409.274 -13328.6 GPRESSURE: 3294700 838.346 161.968 156.603 30.9921 236.922 -39.3755 273.503 99.6105 -1200.92 PRESSAVG: 3294700 812.787 25.5133 132.529 25.5133 282.396 -51.1329 138.785 -61.7532 -1143.42 GPRESSAVG: 3294700 825.07 22.6261 136.03 11.2997 276.871 -50.3686 134.037 -71.7869 -1152.96 ENERGY: 3294700 6458.2376 12185.3706 4979.0620 247.7541 -113385.3991 1120.0926 1.1473 0.0000 35259.8297 -53133.9052 308.9247 -88393.7348 -52943.7779 309.3197 -12088.5960 -41.8834 454579.4220 -16.0793 -17.0059 SMD 3294800 -14.243 -2.94382 -26.7385 0 0 -288.844 PRESSURE: 3294800 -11271.1 205.813 491.791 205.813 -12042.4 -8.29719 500.051 -6.39178 -13696.4 GPRESSURE: 3294800 653.137 249.413 388.486 247.737 397.189 -118.441 402.572 -247.971 -1416.97 PRESSAVG: 3294800 841.626 -34.6872 173.91 -34.6872 350.958 46.1437 178.401 44.6702 -1176.4 GPRESSAVG: 3294800 835.609 -24.5769 164.273 -24.0532 360.22 48.1722 193.172 44.7526 -1177.5 ENERGY: 3294800 6515.6122 12262.9477 4926.5628 240.9382 -113397.7166 1060.6698 0.8859 0.0000 35221.8684 -53168.2316 308.5921 -88390.1000 -52983.3839 309.4603 -12336.6385 -122.2152 454405.2000 5.3949 6.1092 SMD 3294900 -14.3253 -2.4697 -26.9378 0 0 -219.954 PRESSURE: 3294900 -11015.4 -220.455 -165.214 -220.455 -12063.6 352.494 -150.235 342.928 -13064.5 GPRESSURE: 3294900 1080.93 -290.131 -6.74584 -146.202 524.6 257.321 73.6423 358.225 -765.712 PRESSAVG: 3294900 847.163 4.29215 74.1145 4.29215 331.668 35.3681 86.8594 32.1353 -1134.83 GPRESSAVG: 3294900 842.768 -17.5225 77.9679 14.085 330.839 25.9937 86.7626 24.8419 -1115.89 ENERGY: 3294900 6390.2620 12134.0950 4912.7474 223.4858 -113408.7935 1163.5259 1.3852 0.0000 35344.5113 -53238.7808 309.6666 -88583.2922 -53049.6550 309.3678 -12047.8342 279.9403 454706.3228 14.6672 19.2378 SMD 3295000 -14.2295 -2.42205 -26.699 0 0 -303.26 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3295000 -12048.9 34.4911 -216.351 34.4911 -12414.4 73.6114 -197.587 71.6972 -13603.2 GPRESSURE: 3295000 549.903 150.749 27.3673 -77.7428 -22.9846 -25.7059 -33.59 29.2647 -1442.58 PRESSAVG: 3295000 807.856 21.8013 29.5114 21.8013 193.878 89.557 50.7819 78.3445 -1056.8 GPRESSAVG: 3295000 814.015 27.3838 25.5039 9.10007 191.299 103 52.1331 95.782 -1063.34 TIMING: 3295000 CPU: 46713.3, 0.023003/step Wall: 46713.3, 0.023003/step, 25.3289 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3295000 6460.0108 12326.5055 4908.9618 267.6148 -113607.7186 1193.7915 1.3548 0.0000 35181.0205 -53268.4588 308.2342 -88449.4793 -53075.4271 309.4888 -12688.8609 -305.2211 454578.7371 -18.3560 -19.3428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3295000 WRITING COORDINATES TO DCD FILE AT STEP 3295000 WRITING COORDINATES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART VELOCITIES SMD 3295100 -14.3172 -2.409 -26.6643 0 0 -315.661 PRESSURE: 3295100 -11464.9 -181.131 74.657 -181.131 -12298.8 245.021 88.3388 247.334 -13462.6 GPRESSURE: 3295100 695.247 70.574 28.5652 48.4847 447.487 101.184 -136.893 46.0726 -1055.98 PRESSAVG: 3295100 806.274 -149.699 71.0833 -149.699 346.777 102.91 88.0459 102.473 -1039.74 GPRESSAVG: 3295100 799.205 -148.022 71.8089 -141.811 339.324 95.8647 87.6256 83.3313 -1043 ENERGY: 3295100 6440.0897 12165.4063 4892.7667 250.3979 -113337.7699 1145.4656 1.0014 0.0000 35152.4245 -53290.2177 307.9837 -88442.6422 -53110.4896 309.3526 -12408.7398 28.9189 454544.1171 37.7709 31.8423 SMD 3295200 -14.5024 -2.53484 -26.7877 0 0 -273.149 PRESSURE: 3295200 -11083 -166.434 440.129 -166.434 -12661.2 -18.3429 443.082 -15.3104 -12931.8 GPRESSURE: 3295200 991.701 51.2347 263.14 16.3612 213.092 2.5282 113.688 98.8272 -875.69 PRESSAVG: 3295200 876.861 -82.3707 68.342 -82.3707 297.907 -15.4929 79.4973 -15.3992 -1129.76 GPRESSAVG: 3295200 872.322 -80.3142 69.1482 -84.314 300.721 -19.7844 78.6989 -13.907 -1131.45 ENERGY: 3295200 6398.6600 12181.1746 4911.7081 256.7461 -113705.0433 1355.9788 0.3284 0.0000 35382.0765 -53218.3708 309.9957 -88600.4473 -53027.6348 309.4926 -12225.3248 109.7009 454387.0454 15.0014 13.8651 LDB: ============= START OF LOAD BALANCING ============== 46725.5 LDB: ============== END OF LOAD BALANCING =============== 46725.5 SMD 3295300 -14.4026 -2.39944 -26.7215 0 0 -296.485 PRESSURE: 3295300 -11457.9 106.671 -11.6361 106.671 -12361.6 39.889 -13.4725 50.8053 -13443 GPRESSURE: 3295300 330.36 108.614 -29.71 98.9826 -397.081 251.959 -6.49465 140.337 -1383 PRESSAVG: 3295300 872.338 -153.286 50.5545 -153.286 243.988 -51.5359 58.2158 -58.4812 -1074.47 GPRESSAVG: 3295300 876.711 -161.24 58.0321 -159.733 245.958 -38.4725 45.9601 -53.2651 -1068.97 ENERGY: 3295300 6470.8237 12273.9117 4919.4904 250.5339 -113578.6676 1243.1913 1.1088 0.0000 35147.1277 -53272.4801 307.9373 -88419.6078 -53086.3952 309.4682 -12420.8650 -483.2422 455522.3409 13.9530 17.9001 LDB: ============= START OF LOAD BALANCING ============== 46727.8 LDB: TIME 46727.8 LOAD: AVG 1.51047 MAX 1.56594 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22713 LDB: TIME 46727.8 LOAD: AVG 1.51047 MAX 1.56594 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22713 LDB: ============== END OF LOAD BALANCING =============== 46727.8 SMD 3295400 -14.4646 -2.45662 -26.7512 0 0 -286.536 PRESSURE: 3295400 -10775.7 172.014 -55.4887 172.014 -11594.9 -46.6814 -53.7608 -35.2788 -12584.6 GPRESSURE: 3295400 1056.09 249.181 -15.0706 410.258 463.103 -47.951 132.686 113.813 -589.846 PRESSAVG: 3295400 755.954 -43.2306 45.1986 -43.2306 205.929 14.1284 49.939 16.4528 -910.237 GPRESSAVG: 3295400 763.765 -35.4741 40.5875 -42.7062 201.199 12.4299 56.9624 10.2602 -917.416 ENERGY: 3295400 6319.5133 12238.7456 4926.5154 233.1519 -113319.8149 1198.4662 1.4126 0.0000 35065.0433 -53336.9666 307.2181 -88402.0099 -53149.8962 308.6960 -11651.7409 309.7816 454656.1617 17.2153 15.8493 SMD 3295500 -14.3011 -2.2265 -26.7392 0 0 -291.038 PRESSURE: 3295500 -11448.6 -287.923 -241.075 -287.923 -12102.3 -115.937 -220.475 -132.43 -13243.4 GPRESSURE: 3295500 651.287 -161.459 -295.545 -230.515 149.324 -189.615 -289.314 -176.394 -906.102 PRESSAVG: 3295500 817.258 -64.4772 73.7863 -64.4772 201.502 -56.8439 82.4914 -54.2182 -1070.33 GPRESSAVG: 3295500 811.685 -58.1088 76.9562 -58.9965 204.946 -58.6314 83.8367 -48.1472 -1057 ENERGY: 3295500 6469.1715 12265.5589 4887.8606 253.8536 -113523.8628 1094.5132 1.8840 0.0000 35273.3235 -53277.6976 309.0429 -88551.0211 -53093.5676 308.4773 -12264.7526 -35.1638 454971.7834 -17.1905 -13.4547 SMD 3295600 -13.9029 -2.37005 -26.7059 0 0 -302.972 PRESSURE: 3295600 -11943.5 46.319 13.8438 46.319 -12168.7 -329.214 17.5219 -326.493 -13263.8 GPRESSURE: 3295600 577.449 -10.0333 205.127 -81.0959 378.844 -204.502 137.598 -312.645 -1106.53 PRESSAVG: 3295600 683.274 -70.8657 84.8946 -70.8657 289.233 -91.6447 87.9456 -87.589 -984.11 GPRESSAVG: 3295600 689.64 -76.2073 83.9082 -80.2878 292.96 -99.5129 89.903 -81.1365 -984.777 ENERGY: 3295600 6470.7014 12214.0884 4912.5252 238.0621 -113483.3715 1262.9608 0.7931 0.0000 35070.5393 -53313.7011 307.2663 -88384.2404 -53126.1924 309.0956 -12458.6639 -50.0804 455263.5942 -3.8680 -0.7259 SMD 3295700 -14.1537 -2.13891 -26.9608 0 0 -214.745 PRESSURE: 3295700 -11095 158.404 -54.1886 158.404 -12624.3 -102.33 -40.4018 -121.895 -13631.7 GPRESSURE: 3295700 856.163 103.901 101.699 164.107 -189.519 -60.416 124.056 -75.6913 -1397.67 PRESSAVG: 3295700 732.441 47.3972 53.4488 47.3972 317.239 -82.6798 57.5341 -86.3376 -1056.05 GPRESSAVG: 3295700 725.308 43.2338 51.3036 54.9878 318.845 -77.0698 48.1473 -89.0739 -1059.04 ENERGY: 3295700 6394.4084 12228.8768 4936.0702 254.7746 -113199.0264 915.7911 0.3917 0.0000 35060.4115 -53408.3021 307.1775 -88468.7136 -53219.3967 308.3799 -12450.3453 -243.6753 456089.6028 -2.1229 -4.9607 SMD 3295800 -13.928 -2.4321 -26.4479 0 0 -393.294 PRESSURE: 3295800 -11041.7 17.7842 -211.23 17.7842 -11431.2 -428.656 -212.878 -428.775 -13063.4 GPRESSURE: 3295800 1386.89 243.417 -200.335 32.8911 1072.81 -210.366 -53.431 -306.012 -663.244 PRESSAVG: 3295800 745.449 -66.3698 75.9028 -66.3698 387.723 -94.8723 78.0432 -101.034 -1106.96 GPRESSAVG: 3295800 751.223 -60.5602 68.1605 -63.7634 383.749 -86.733 75.7494 -109.138 -1108.47 ENERGY: 3295800 6441.8816 12276.7518 4926.4243 242.2764 -113665.3250 1389.7017 1.9684 0.0000 34959.8631 -53426.4576 306.2966 -88386.3208 -53240.1666 308.6925 -11845.4485 598.8219 453659.5029 8.7369 8.8344 SMD 3295900 -14.1303 -2.61642 -26.4738 0 0 -384.636 PRESSURE: 3295900 -11522.5 -151.273 345.825 -151.273 -12026.6 -23.2595 345.518 -25.2251 -13936.1 GPRESSURE: 3295900 861.323 114.565 369.796 -7.96103 458.937 46.4779 206.625 -29.2159 -1703.18 PRESSAVG: 3295900 716.086 -95.2278 162.351 -95.2278 422.099 -108.736 161.611 -110.956 -1149.59 GPRESSAVG: 3295900 713.65 -102.347 159.412 -96.4923 419.511 -118.251 173.878 -98.792 -1147.96 ENERGY: 3295900 6474.5590 12289.6187 4924.8759 247.1645 -113881.7033 1312.5064 1.3061 0.0000 35050.3761 -53581.2966 307.0896 -88631.6727 -53398.0148 308.5786 -12495.0666 -127.6408 453752.4473 -3.8005 -4.9321 SMD 3296000 -14.1554 -2.54236 -26.3488 0 0 -428.425 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3296000 -11809.8 -66.7597 -277.465 -66.7597 -11788.6 106.213 -276.668 99.0068 -13470.4 GPRESSURE: 3296000 623.221 5.66733 37.1033 78.3103 352.118 212.299 -252.945 182.428 -1250.33 PRESSAVG: 3296000 771.768 -26.1599 59.1505 -26.1599 269.931 -70.7056 61.142 -72.6862 -1045.58 GPRESSAVG: 3296000 766.248 -29.9256 66.9108 -28.2286 264.129 -68.2915 58.4349 -72.3338 -1047.73 TIMING: 3296000 CPU: 46736.3, 0.0230034/step Wall: 46736.3, 0.0230034/step, 25.3229 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3296000 6328.7833 12184.3210 4913.0620 239.0356 -113428.6793 943.1489 0.3495 0.0000 35266.9762 -53553.0028 308.9873 -88819.9790 -53361.1845 307.6076 -12356.2742 -91.6636 453731.4407 -1.2944 -5.7852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3296000 WRITING COORDINATES TO DCD FILE AT STEP 3296000 WRITING COORDINATES TO RESTART FILE AT STEP 3296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3296000 FINISHED WRITING RESTART VELOCITIES SMD 3296100 -14.0341 -2.8036 -26.8097 0 0 -268.636 PRESSURE: 3296100 -11481.8 323.863 -62.1902 323.863 -11555 -87.8286 -63.0329 -93.6693 -13508 GPRESSURE: 3296100 954.099 308.274 -89.6334 287.656 425.033 122.424 15.0878 -7.88191 -1147.58 PRESSAVG: 3296100 853.401 68.9343 17.4579 68.9343 323.899 -47.6549 16.9469 -56.2435 -1119 GPRESSAVG: 3296100 858.521 73.8329 9.19897 71.4858 324.963 -49.1947 13.428 -62.3539 -1115.43 ENERGY: 3296100 6427.8529 12223.5092 4930.3216 254.8782 -113576.7707 1088.1763 0.4463 0.0000 35052.8888 -53598.6972 307.1116 -88651.5860 -53410.4382 308.3612 -12181.6089 77.1822 453538.3516 19.4321 22.6862 SMD 3296200 -13.8591 -2.82172 -26.4239 0 0 -403.023 PRESSURE: 3296200 -11254.7 61.3453 -281.376 61.3453 -11902.1 98.2809 -288.406 94.6907 -13585.7 GPRESSURE: 3296200 718.705 -129.366 -200.024 -46.9101 -88.3878 120.727 -156.573 41.0759 -1328.15 PRESSAVG: 3296200 801.912 76.8622 -39.2259 76.8622 256.031 -50.5827 -44.0538 -53.8825 -1127.99 GPRESSAVG: 3296200 808.797 66.8319 -32.358 75.1594 256.49 -51.818 -38.1641 -49.5166 -1127.19 ENERGY: 3296200 6347.8441 12150.5005 4950.9078 247.3849 -113215.6445 847.8668 0.7560 0.0000 35026.6922 -53643.6923 306.8821 -88670.3844 -53454.3659 307.5949 -12247.4857 -232.6099 455252.1213 -23.3496 -20.6335 SMD 3296300 -13.8825 -2.3096 -26.689 0 0 -311.279 PRESSURE: 3296300 -10986.9 -129.647 231.442 -129.647 -12216.4 -375.713 224.96 -382.666 -13576.5 GPRESSURE: 3296300 742.245 -209.691 122.921 -160.117 -261.905 -275.254 147.026 -251.344 -1337.5 PRESSAVG: 3296300 918.301 -64.0993 17.5778 -64.0993 284.437 -98.7194 9.54105 -102.302 -1094.65 GPRESSAVG: 3296300 909.567 -58.4829 14.2053 -67.6999 294.178 -92.6788 6.37457 -104.984 -1097.96 ENERGY: 3296300 6481.1097 12177.5250 4935.8279 247.8341 -113683.6932 1011.5755 0.7434 0.0000 35211.0411 -53618.0366 308.4972 -88829.0777 -53428.6539 307.6408 -12259.9128 -285.7213 454699.9354 36.0298 35.2620 SMD 3296400 -14.0125 -2.27115 -26.8159 0 0 -267.545 PRESSURE: 3296400 -11166.3 -45.0289 197.704 -45.0289 -11753.5 73.0179 193.827 69.1668 -13272.6 GPRESSURE: 3296400 1264.67 -48.9161 96.415 -16.6863 712.937 25.4109 194.544 69.5381 -945.503 PRESSAVG: 3296400 854.127 -25.8935 109.704 -25.8935 347.383 -103.545 106.346 -109.486 -1233.14 GPRESSAVG: 3296400 860.827 -18.7151 111.469 -26.5999 350.56 -102.066 107.285 -114.244 -1230.79 ENERGY: 3296400 6315.9585 12093.7193 4921.7930 259.5560 -113819.0617 1434.0559 0.8473 0.0000 35231.0386 -53562.0933 308.6724 -88793.1318 -53375.5573 308.4857 -12064.0968 344.0354 453806.3175 -10.5421 -6.4663 SMD 3296500 -13.6817 -2.88993 -26.8255 0 0 -264.549 PRESSURE: 3296500 -11458 -42.4531 313.142 -42.4531 -11815.2 -118.762 305.462 -127.21 -13048.6 GPRESSURE: 3296500 1078.39 -125.781 140.403 -95.9182 529.833 -152.152 245.406 -69.5389 -995.069 PRESSAVG: 3296500 870.327 -81.3517 0.568828 -81.3517 351.098 -56.0696 -6.43107 -61.6169 -1234.42 GPRESSAVG: 3296500 877.406 -82.859 -6.88399 -73.2124 353.061 -65.0299 -1.65827 -57.468 -1243.26 ENERGY: 3296500 6404.1092 12244.2022 4928.7654 258.8711 -113703.3987 1179.3887 1.3311 0.0000 35084.4639 -53602.2672 307.3883 -88686.7311 -53413.5082 308.0103 -12107.2451 204.3833 455069.2617 -4.3331 -4.2630 SMD 3296600 -13.9065 -2.473 -26.7976 0 0 -274.598 PRESSURE: 3296600 -11649.5 -112.984 -113.986 -112.984 -11930.6 60.6849 -119.477 57.4319 -13912.2 GPRESSURE: 3296600 718.962 -207.335 -120.614 -129.02 630.301 82.3717 -335.16 -25.296 -1161.24 PRESSAVG: 3296600 904.111 -50.0119 56.5392 -50.0119 317.248 -85.2746 48.6919 -88.3053 -1149 GPRESSAVG: 3296600 889.879 -42.8674 71.2896 -57.1619 312.242 -83.5586 44.0878 -83.8757 -1140.7 ENERGY: 3296600 6500.7404 12049.0414 4923.8250 239.4845 -113874.2933 1442.2294 1.5716 0.0000 35030.8028 -53686.5982 306.9181 -88717.4010 -53502.0659 307.5366 -12497.4242 62.6736 454779.9771 24.1190 20.4752 SMD 3296700 -13.7809 -2.19979 -26.8186 0 0 -267.616 PRESSURE: 3296700 -12056.1 -11.3937 -111.519 -11.3937 -12584.8 -89.8254 -113.796 -92.2551 -13634.8 GPRESSURE: 3296700 562.22 -35.1761 -146.257 -138.673 94.6363 -176.575 -105.018 115.981 -1140.36 PRESSAVG: 3296700 813.961 -43.1174 -94.7328 -43.1174 416.788 32.3491 -97.3602 29.7912 -1167.44 GPRESSAVG: 3296700 818.81 -54.4174 -97.1826 -40.9829 414.447 41.4067 -95.6078 25.3169 -1168.76 ENERGY: 3296700 6341.8640 12330.3218 4932.4157 256.7493 -113640.7163 1052.4757 0.8587 0.0000 35097.3652 -53628.6659 307.5013 -88726.0311 -53438.1636 307.1976 -12758.5570 -161.1665 454083.1929 21.1034 21.4997 SMD 3296800 -14.1797 -2.51003 -26.7365 0 0 -296.511 PRESSURE: 3296800 -11298.4 -112.063 -105.731 -112.063 -11973.1 -123.813 -108.935 -122.045 -13032.4 GPRESSURE: 3296800 862.743 -47.3919 -109.714 -168.968 751.566 -300.516 -55.0775 -131.567 -890.809 PRESSAVG: 3296800 723.038 -79.1818 -63.2521 -79.1818 339.596 -112.762 -66.3958 -114.944 -1094.49 GPRESSAVG: 3296800 716.58 -68.0252 -55.118 -86.4374 345.417 -127.646 -63.9573 -115.324 -1099.96 ENERGY: 3296800 6306.9824 12197.2495 4942.6250 246.5332 -113479.3092 1233.0005 0.9206 0.0000 34934.2104 -53617.7877 306.0718 -88551.9981 -53432.2232 307.3006 -12101.2912 241.1667 453442.5049 -10.6197 -12.6561 SMD 3296900 -14.1346 -2.30296 -26.7233 0 0 -301.43 PRESSURE: 3296900 -11350.5 -7.09858 8.4843 -7.09858 -11985.9 -158.576 10.4191 -154.904 -13353.5 GPRESSURE: 3296900 501.7 -4.60347 -117.88 5.58446 -1.29643 -249.176 -197.519 -52.0864 -1055.58 PRESSAVG: 3296900 748.116 -26.8987 -131.962 -26.8987 383.398 -43.708 -133.102 -43.8344 -1011.52 GPRESSAVG: 3296900 754.177 -23.9389 -144.7 -10.8406 375.212 -40.1918 -140.61 -39.0809 -1009.66 ENERGY: 3296900 6392.2984 12193.0486 4972.4254 253.6367 -113387.5835 1019.0843 1.1917 0.0000 35032.8045 -53523.0938 306.9356 -88555.8983 -53337.7544 307.9427 -12229.9465 -185.0578 454917.3878 39.9963 39.9112 SMD 3297000 -14.2846 -2.3988 -26.8853 0 0 -245.493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3297000 -11473.5 304.738 -351.915 304.738 -12394.8 103.341 -353.222 113.892 -13112.4 GPRESSURE: 3297000 682.964 321.298 -237.018 269.194 -66.8538 208.411 -240.266 46.559 -990.296 PRESSAVG: 3297000 760.796 -3.09709 -124.694 -3.09709 157.362 -118.944 -125.14 -111.818 -1046.71 GPRESSAVG: 3297000 764.042 -19.0304 -124.476 2.58311 161.471 -110.027 -119.895 -109.712 -1046.27 TIMING: 3297000 CPU: 46759.2, 0.022896/step Wall: 46759.2, 0.022896/step, 25.1983 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3297000 6382.4085 12105.2612 4931.3584 250.8909 -113454.2361 1002.3130 2.3458 0.0000 35263.2885 -53516.3698 308.9550 -88779.6583 -53333.3390 308.2502 -12326.8883 -124.7285 454956.7098 -42.8506 -40.2523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3297000 WRITING COORDINATES TO DCD FILE AT STEP 3297000 WRITING COORDINATES TO RESTART FILE AT STEP 3297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3297000 FINISHED WRITING RESTART VELOCITIES SMD 3297100 -14.1121 -2.62687 -27.0386 0 0 -192.599 PRESSURE: 3297100 -11247.1 374.441 -271.338 374.441 -12397.8 -196.635 -270.774 -184.355 -13375.5 GPRESSURE: 3297100 1017.81 87.2765 -333.665 306.203 107.665 -141.237 -349.043 65.0887 -1281.91 PRESSAVG: 3297100 821.218 52.078 -8.61129 52.078 273.313 78.6589 -7.8461 89.4003 -1083.32 GPRESSAVG: 3297100 826.883 51.0944 2.03246 47.2225 273.202 64.6305 -11.8195 81.1249 -1082.47 ENERGY: 3297100 6411.1107 12153.9869 4878.4239 255.9538 -113464.8923 1147.7119 2.1349 0.0000 35188.9010 -53426.6693 308.3033 -88615.5703 -53241.8718 307.8859 -12340.1056 -52.1452 454688.5317 3.7377 5.8725 SMD 3297200 -14.0536 -2.41158 -26.7892 0 0 -279.595 PRESSURE: 3297200 -11694.1 -258.161 -22.8319 -258.161 -12384.4 -479.824 -22.5294 -474.659 -12951.2 GPRESSURE: 3297200 568.699 -52.3753 40.0214 -161.307 -3.29381 -285.426 -33.6295 -245.965 -848.754 PRESSAVG: 3297200 775.526 1.85094 -65.6263 1.85094 255.58 -12.662 -64.9177 -4.68654 -965.989 GPRESSAVG: 3297200 766.591 -1.85111 -77.6168 5.90794 255.795 -6.3994 -65.6281 -6.89396 -970.379 ENERGY: 3297200 6424.4094 12146.3611 4927.5883 254.9711 -113403.0052 1184.6748 1.6640 0.0000 35121.7189 -53341.6176 307.7147 -88463.3365 -53155.9179 309.0619 -12343.2220 -94.4496 455410.6154 21.7061 17.3356 SMD 3297300 -14.0454 -2.46347 -26.808 0 0 -273.4 PRESSURE: 3297300 -11570 -176.379 -276.375 -176.379 -11991.8 -260.417 -278.04 -258.153 -13172.1 GPRESSURE: 3297300 675.547 -38.718 -184.116 -35.3809 396.594 -283.633 -128.741 -156.445 -1128.74 PRESSAVG: 3297300 755.361 23.6192 54.4521 23.6192 290.324 -90.9496 52.8529 -87.2244 -995.359 GPRESSAVG: 3297300 757.658 34.3881 64.7427 29.4666 292.578 -87.4487 55.8703 -86.2705 -991.96 ENERGY: 3297300 6379.4330 12252.2025 4889.6543 256.9066 -113301.6124 1145.1388 2.2809 0.0000 35052.9355 -53323.0608 307.1120 -88375.9963 -53143.1619 308.3639 -12244.6563 -18.8665 455372.3064 16.7753 19.4253 SMD 3297400 -14.1287 -2.14267 -27.0668 0 0 -183.845 PRESSURE: 3297400 -11236.9 -4.00308 -408.617 -4.00308 -11673.1 -298.669 -379.409 -333.303 -13329.3 GPRESSURE: 3297400 804.841 -10.839 -408.457 5.08899 493.26 -140.749 -273.222 -121.661 -1265.96 PRESSAVG: 3297400 675.125 69.367 -49.0084 69.367 290.762 -64.7115 -36.6283 -80.6792 -992.981 GPRESSAVG: 3297400 667.928 68.8039 -51.5855 64.4379 289.638 -65.0996 -36.4884 -77.7844 -991.268 ENERGY: 3297400 6401.5172 12276.0474 4922.0249 247.8115 -113407.5616 1210.0220 2.4394 0.0000 35091.3702 -53256.3290 307.4488 -88347.6992 -53072.3638 308.8911 -12079.7496 10.7137 455173.9894 -9.0317 -11.2339 SMD 3297500 -14.1794 -2.78534 -27.0201 0 0 -200.405 PRESSURE: 3297500 -11855.8 -575.679 163.458 -575.679 -12027.2 -32.5374 163.479 -28.6176 -13443.7 GPRESSURE: 3297500 527.068 -290.66 136.621 -463.927 294.856 -123.922 67.0129 -95.8327 -1346.47 PRESSAVG: 3297500 816.462 -47.4456 -45.4215 -47.4456 305.568 35.4538 -39.3675 41.6804 -1069.67 GPRESSAVG: 3297500 821.724 -50.9012 -49.6741 -54.813 308.638 29.4732 -43.7789 43.3556 -1076.67 ENERGY: 3297500 6345.6583 12272.8728 4883.1110 245.0026 -113301.4257 1025.7186 1.1430 0.0000 35191.5954 -53336.3240 308.3269 -88527.9194 -53150.8123 307.9856 -12442.2274 -174.8476 454392.7514 17.4529 17.8964 SMD 3297600 -14.2653 -2.30893 -26.8694 0 0 -253.128 PRESSURE: 3297600 -11253.5 -126.392 -232.057 -126.392 -12161.7 436.708 -217.961 412.419 -12890 GPRESSURE: 3297600 876.218 -81.0138 -155.546 86.2809 479.866 170.333 93.0263 187.328 -825.566 PRESSAVG: 3297600 774.389 -45.5233 8.38782 -45.5233 223.554 -48.1682 11.9198 -54.1607 -1034.98 GPRESSAVG: 3297600 772.628 -33.7278 11.1475 -49.6213 221.224 -44.219 14.6577 -53.6926 -1031.52 ENERGY: 3297600 6377.0071 12198.8556 4936.7400 257.9021 -113682.0875 1232.1427 1.1322 0.0000 35291.4895 -53386.8183 309.2021 -88678.3077 -53195.6097 309.5284 -12101.7170 176.8395 454116.9766 -12.3458 -12.5574 SMD 3297700 -13.8432 -2.18082 -27.0395 0 0 -194.35 PRESSURE: 3297700 -10618.6 -44.3909 125.917 -44.3909 -11858.2 557.191 124.51 561.716 -12805.6 GPRESSURE: 3297700 969.394 307.105 109.462 19.0574 640.019 423.05 57.4529 293.33 -916.894 PRESSAVG: 3297700 946.859 -16.7875 -33.3323 -16.7875 103.296 86.1264 -33.0936 87.0038 -1122.92 GPRESSAVG: 3297700 946.295 -25.8547 -49.374 -10.9215 104.643 97.7841 -26.5917 79.0202 -1121.64 ENERGY: 3297700 6447.0584 12213.6643 4929.0053 260.8544 -113692.1768 1408.2022 0.9123 0.0000 35109.5507 -53322.9291 307.6080 -88432.4798 -53139.5548 309.4365 -11760.7753 230.8400 455125.4251 -24.2560 -23.5665 SMD 3297800 -13.8507 -2.41978 -27.159 0 0 -153.209 PRESSURE: 3297800 -10946.1 -138.08 -427.683 -138.08 -12668 105.956 -430.486 109.99 -13066.3 GPRESSURE: 3297800 817.529 -6.28565 -273.992 -75.7202 -125.835 -27.5051 -322.895 -89.3325 -1205.88 PRESSAVG: 3297800 798.435 -23.8159 -151.84 -23.8159 179.488 -53.9085 -151.421 -57.601 -1071.22 GPRESSAVG: 3297800 801.149 -29.0898 -138.997 -33.4734 185.255 -65.1427 -155.653 -47.9091 -1072.99 ENERGY: 3297800 6349.4932 12227.5678 4917.7647 264.1685 -113591.6588 1170.2312 1.7134 0.0000 35246.8546 -53413.8654 308.8110 -88660.7200 -53217.5687 308.4370 -12226.8059 -171.3942 454332.6847 -31.1004 -28.8606 SMD 3297900 -13.8761 -2.42486 -26.698 0 0 -313.708 PRESSURE: 3297900 -11146.1 279.815 -289.131 279.815 -12389 72.7263 -291.804 73.7737 -13154 GPRESSURE: 3297900 1093.76 234.727 -255.056 237.692 437.791 36.4076 -169.733 26.8205 -1142.81 PRESSAVG: 3297900 886.35 -26.2642 -11.4446 -26.2642 219.453 -30.6142 -14.2809 -29.5007 -1100.9 GPRESSAVG: 3297900 889.763 -27.4343 -8.30935 -30.0383 212.657 -23.2649 -24.5605 -38.9559 -1101.11 ENERGY: 3297900 6451.6499 12286.6106 4890.5856 246.4904 -113757.2187 1432.1202 1.3324 0.0000 35001.4482 -53446.9815 306.6609 -88448.4296 -53270.1788 308.2086 -12229.6854 129.5813 454862.4717 1.6357 0.4371 SMD 3298000 -13.5598 -2.29031 -26.9718 0 0 -218.923 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3298000 -11801 -45.4958 -6.67616 -45.4958 -12077.8 281.29 -8.31006 286.601 -13223 GPRESSURE: 3298000 583.834 -112.974 46.6634 -269.62 522.722 -93.0504 119.142 95.5629 -1055.94 PRESSAVG: 3298000 814.5 -7.69437 -67.2429 -7.69437 312.135 -62.648 -69.5439 -62.8704 -1136.59 GPRESSAVG: 3298000 813.052 5.27623 -65.0544 -0.452675 315.152 -72.9688 -65.2033 -49.9774 -1132.95 TIMING: 3298000 CPU: 46782.1, 0.0228768/step Wall: 46782.1, 0.0228768/step, 25.1709 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3298000 6462.4221 12169.6985 4981.7635 270.0759 -113527.3518 1207.7282 0.8532 0.0000 35120.3718 -53314.4387 307.7029 -88434.8105 -53130.5884 308.7994 -12367.2686 16.8711 454944.7727 -3.3196 -1.5802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3298000 WRITING COORDINATES TO DCD FILE AT STEP 3298000 WRITING COORDINATES TO RESTART FILE AT STEP 3298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3298000 FINISHED WRITING RESTART VELOCITIES SMD 3298100 -13.8867 -2.47828 -27.0873 0 0 -179.166 PRESSURE: 3298100 -11445.7 38.4597 17.6557 38.4597 -12188.4 50.122 20.8384 67.8849 -13557.1 GPRESSURE: 3298100 778.691 -38.8853 98.7163 26.5848 241.65 -33.2245 -60.3048 103.489 -1075.16 PRESSAVG: 3298100 712.617 -147.243 -39.6403 -147.243 338.485 -4.28794 -39.9074 6.47635 -1025.02 GPRESSAVG: 3298100 712.099 -158.188 -45.7943 -148.393 341.938 -2.82708 -42.3889 -1.10294 -1025.85 ENERGY: 3298100 6390.9546 12292.7354 4966.7236 244.5163 -113543.5394 1186.1764 1.4380 0.0000 35107.7766 -53353.2185 307.5925 -88460.9951 -53163.1038 308.6595 -12397.0785 -18.2730 454172.6025 8.6927 9.3959 SMD 3298200 -13.9381 -2.8195 -26.9919 0 0 -212.629 PRESSURE: 3298200 -11289.7 -198.504 -57.9589 -198.504 -12248.9 44.0536 -51.7959 46.1802 -12895.8 GPRESSURE: 3298200 1024.93 -230.609 -74.8506 -164.851 388.618 181.611 -41.9019 65.4677 -734.64 PRESSAVG: 3298200 760.931 -126.354 5.63572 -126.354 262.535 -10.3344 9.94456 -1.06354 -1086.92 GPRESSAVG: 3298200 757.537 -126.882 9.16631 -114.022 262.871 -7.27217 10.7434 2.77942 -1089.74 ENERGY: 3298200 6436.1796 12193.6660 5008.4748 260.9785 -113573.8974 1215.7518 0.5729 0.0000 35076.3006 -53381.9733 307.3167 -88458.2739 -53200.3277 308.1021 -12144.7777 226.3014 453274.4268 -21.1518 -23.1095 SMD 3298300 -13.8317 -2.59622 -27.1459 0 0 -159.479 PRESSURE: 3298300 -11695.3 -39.3188 153.061 -39.3188 -12064.8 -58.3604 155.58 -66.5674 -13207.9 GPRESSURE: 3298300 845.328 -189.149 110.5 -318.33 472.031 149.521 48.3344 -135.444 -1199.6 PRESSAVG: 3298300 790.726 -221.714 -36.6824 -221.714 324.53 2.45586 -31.3154 -1.1259 -1124.94 GPRESSAVG: 3298300 793.71 -204.942 -25.2277 -232.951 315.042 12.2795 -32.5912 -3.17881 -1123.14 ENERGY: 3298300 6457.7485 12245.8440 5001.5730 239.4984 -113839.3844 1241.6455 0.6452 0.0000 35331.1063 -53321.3236 309.5492 -88652.4299 -53136.4344 309.1287 -12322.6911 39.2515 453680.8011 -3.2263 -4.7954 SMD 3298400 -14.1034 -2.5877 -26.9285 0 0 -235.353 PRESSURE: 3298400 -11555.4 216.527 298.49 216.527 -12520.1 -126.469 304.497 -135.783 -12979.7 GPRESSURE: 3298400 583.15 -39.0523 407.166 -55.5138 -42.2337 65.0369 360.429 -14.3567 -938.724 PRESSAVG: 3298400 811.849 -59.8281 11.551 -59.8281 340.834 21.6343 15.7382 13.6718 -1154.13 GPRESSAVG: 3298400 815.202 -62.3708 0.818309 -60.3079 334.827 12.5985 21.1621 16.633 -1158.52 ENERGY: 3298400 6463.3990 12228.2652 4939.1476 254.3724 -113769.5788 1357.5760 0.7627 0.0000 35174.0287 -53352.0272 308.1730 -88526.0559 -53168.2377 309.0196 -12351.7710 -132.6024 454682.0699 -0.4817 -2.8315 SMD 3298500 -13.943 -2.49298 -26.9445 0 0 -230.163 PRESSURE: 3298500 -11874.9 72.9955 19.4265 72.9955 -12275.2 283.155 27.0799 273.194 -13282.9 GPRESSURE: 3298500 581.093 29.6615 82.269 -132.979 -70.2907 234.915 -6.37527 134.484 -1304.75 PRESSAVG: 3298500 868.986 -92.0252 57.4108 -92.0252 282.581 -5.92787 64.9369 -12.1079 -1099.19 GPRESSAVG: 3298500 860.777 -92.0341 62.3769 -89.1343 292.621 -4.18048 68.4563 -18.3076 -1096.8 ENERGY: 3298500 6462.0034 12287.8042 4965.0842 256.3925 -113531.4979 1245.3468 0.7535 0.0000 34989.5156 -53324.5977 306.5564 -88314.1133 -53140.1584 308.7465 -12477.6305 -264.6492 455609.9885 17.4598 18.8653 SMD 3298600 -13.8162 -2.76937 -27.205 0 0 -139.998 PRESSURE: 3298600 -11900.5 123.715 166.947 123.715 -11737.1 -164.969 165.368 -168.989 -12844.5 GPRESSURE: 3298600 655.274 121.102 288.483 31.8333 452.46 -43.5539 244.945 -151.596 -751.324 PRESSAVG: 3298600 702.599 14.4976 56.4049 14.4976 257.337 66.9493 60.0735 59.0941 -997.067 GPRESSAVG: 3298600 707.996 4.23469 45.1111 20.1582 250.839 60.6939 59.4308 58.2504 -994.106 ENERGY: 3298600 6383.2924 12151.4359 4963.0088 242.3076 -113636.4814 1253.9351 0.7811 0.0000 35338.3946 -53303.3259 309.6130 -88641.7205 -53123.1623 308.8238 -12160.7193 118.8031 454387.0214 -12.3772 -11.7568 SMD 3298700 -13.9653 -2.78928 -27.3745 0 0 -81.4688 PRESSURE: 3298700 -11391.2 -59.2629 -102.11 -59.2629 -12343.7 -263.633 -104.996 -264.311 -13313.2 GPRESSURE: 3298700 959.949 -3.07979 185.555 59.1569 298.991 -70.8245 4.20353 -195.024 -1284.83 PRESSAVG: 3298700 742.418 -13.9465 109.468 -13.9465 235.928 -7.13549 107.983 -9.83926 -1008.42 GPRESSAVG: 3298700 737.499 -6.00488 114.722 -19.3274 243.609 2.52216 111.217 -8.27342 -1010.14 ENERGY: 3298700 6527.4464 12241.7502 4962.3483 230.0387 -113798.5459 1247.4654 0.9499 0.0000 35248.6544 -53339.8925 308.8268 -88588.5470 -53152.3948 309.5102 -12349.3530 -8.6309 454491.4218 -10.0256 -9.6768 SMD 3298800 -14.1415 -2.45837 -27.2355 0 0 -130.097 PRESSURE: 3298800 -11382.5 -222.926 -142.906 -222.926 -12264.6 -254.525 -149.762 -254.488 -13299.5 GPRESSURE: 3298800 738.587 136.155 -33.7807 -174.846 167.882 -193.745 12.6894 -64.7587 -961.959 PRESSAVG: 3298800 861.729 25.9548 47.5178 25.9548 163.629 -20.2483 42.0173 -20.0542 -1102.9 GPRESSAVG: 3298800 856.911 20.5536 47.7445 23.9656 170.62 -21.389 34.8509 -23.9393 -1101.74 ENERGY: 3298800 6376.8285 12254.2880 4916.7261 251.4119 -113854.5031 1286.6897 0.5315 0.0000 35397.2828 -53370.7447 310.1290 -88768.0275 -53180.5000 309.8766 -12315.5218 -18.4967 453402.3451 -25.8483 -24.7378 SMD 3298900 -13.8704 -2.39167 -27.1309 0 0 -166.782 PRESSURE: 3298900 -11900.1 -544.261 357.482 -544.261 -12033.4 215.105 356.964 214.626 -13537.8 GPRESSURE: 3298900 356.35 -238.647 218.221 -295.563 439.951 317.398 235.565 183.952 -1226.41 PRESSAVG: 3298900 680.371 -55.5145 52.5312 -55.5145 309.443 76.0491 57.9605 55.9544 -986.441 GPRESSAVG: 3298900 689.719 -48.496 58.9856 -45.7408 296.04 76.9166 43.9584 55.2501 -984.974 ENERGY: 3298900 6350.8671 12180.5194 4919.9963 220.1268 -113720.1539 1300.9078 0.2172 0.0000 35358.6206 -53388.8987 309.7902 -88747.5193 -53196.8225 309.2201 -12490.4563 -143.3711 453144.3453 1.1243 0.2617 SMD 3299000 -13.9113 -2.45957 -26.7705 0 0 -292.316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3299000 WRITING COORDINATES TO RESTART FILE AT STEP 3299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3299000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3299000 -11962 -516.998 240.123 -516.998 -12112 -126.81 245.065 -137.025 -13271 GPRESSURE: 3299000 543.242 -162.087 199.528 -207.848 276.851 199.568 21.7013 -73.4991 -1197.72 PRESSAVG: 3299000 679.261 -174.674 50.3787 -174.674 329.372 16.8711 54.3001 13.3564 -989.355 GPRESSAVG: 3299000 682.572 -185.4 45.8257 -176.728 335.009 16.0802 63.4485 23.4945 -998.252 TIMING: 3299000 CPU: 46804.9, 0.0228291/step Wall: 46804.9, 0.0228291/step, 25.112 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3299000 6545.0950 12260.4526 4925.3920 242.7933 -113751.9464 1290.7869 0.9387 0.0000 35085.2462 -53401.2417 307.3951 -88486.4879 -53216.6501 309.1472 -12448.2999 -125.8746 453846.2246 6.4258 6.4430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3299000 SMD 3299100 -13.7762 -2.42609 -27.3208 0 0 -101.512 PRESSURE: 3299100 -11560.2 -344.515 -624.181 -344.515 -11603.1 246.429 -618.177 246.55 -13064.9 GPRESSURE: 3299100 837.518 19.9657 -346.47 -159.757 594.887 77.186 -364.632 100.033 -1140.88 PRESSAVG: 3299100 637.365 -104.434 -0.790046 -104.434 329.759 85.1213 4.10651 83.491 -1071.13 GPRESSAVG: 3299100 635.811 -106.389 -17.2817 -117.633 333.507 79.0644 11.8253 75.4445 -1073.43 ENERGY: 3299100 6370.6610 12306.5648 4944.2143 242.7977 -113624.3467 1154.2997 2.1471 0.0000 35144.9031 -53458.7591 307.9178 -88603.6622 -53262.1330 308.7341 -12076.0846 97.1755 453166.7249 -34.6682 -34.7054 SMD 3299200 -13.7736 -2.61831 -27.4312 0 0 -63.5165 PRESSURE: 3299200 -11977.9 -269.232 118.138 -269.232 -12092.8 504.876 120.413 505.401 -13068.1 GPRESSURE: 3299200 444.613 -81.5759 177.935 -128.073 367.518 341.593 9.62596 458.783 -1015.46 PRESSAVG: 3299200 525.789 -171.213 -4.07324 -171.213 403.755 43.7883 -0.0252017 41.7254 -1032.6 GPRESSAVG: 3299200 528.776 -153.649 13.3521 -164.979 403.9 44.7409 -4.03447 37.8469 -1033.49 ENERGY: 3299200 6482.8559 12191.0807 4931.9347 258.2816 -113890.2061 1224.7743 0.4963 0.0000 35386.5150 -53414.2676 310.0346 -88800.7826 -53227.0294 309.3156 -12379.6149 -67.7749 453646.1798 -34.3529 -33.6031 LDB: ============= START OF LOAD BALANCING ============== 46817.1 LDB: ============== END OF LOAD BALANCING =============== 46817.1 SMD 3299300 -14.0983 -2.17929 -27.44 0 0 -60.7809 PRESSURE: 3299300 -11964.3 169.711 -295.851 169.711 -12031.3 6.45704 -283.748 -19.8355 -12652.9 GPRESSURE: 3299300 367.656 22.7667 -243.074 247.478 435.689 71.8223 57.8709 -95.9725 -896.864 PRESSAVG: 3299300 728.615 -48.0877 26.9005 -48.0877 267.64 51.6516 28.4348 45.3432 -919.65 GPRESSAVG: 3299300 730.667 -59.4865 19.6189 -45.7509 264.16 52.7394 29.09 50.9604 -917.924 ENERGY: 3299300 6417.1555 12217.9704 4969.2986 253.4942 -113749.6576 1204.3151 0.2269 0.0000 35282.0348 -53405.1621 309.1192 -88687.1969 -53218.1297 309.2594 -12216.1706 -31.1732 453290.7795 25.5347 25.6341 LDB: ============= START OF LOAD BALANCING ============== 46819.3 LDB: TIME 46819.3 LOAD: AVG 1.51472 MAX 1.55079 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22928 LDB: TIME 46819.3 LOAD: AVG 1.51472 MAX 1.55079 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22928 LDB: ============== END OF LOAD BALANCING =============== 46819.3 SMD 3299400 -13.4262 -2.06366 -27.2315 0 0 -133.588 PRESSURE: 3299400 -11519.1 240.793 -211.385 240.793 -11955.7 -13.245 -208.142 -16.9128 -12633.5 GPRESSURE: 3299400 709.968 152.902 -22.4245 67.8209 560.66 -2.88325 -50.3107 -217.124 -827.586 PRESSAVG: 3299400 678.373 -5.61257 -128.331 -5.61257 252.688 78.1909 -122.277 68.3081 -1064.93 GPRESSAVG: 3299400 669.395 -8.24938 -124.308 3.26669 245.162 77.2045 -110.146 74.5082 -1057.5 ENERGY: 3299400 6289.0578 12289.3159 4949.3068 231.7096 -113582.1246 1118.1193 0.2910 0.0000 35246.4791 -53457.8451 308.8077 -88704.3243 -53266.8178 308.9228 -12036.1195 147.6806 454592.2435 -44.6220 -47.6472 SMD 3299500 -13.4776 -2.22529 -27.2383 0 0 -131.568 PRESSURE: 3299500 -11709 194.613 -198.838 194.613 -11922 214.334 -198.592 221.559 -13699.9 GPRESSURE: 3299500 524.377 -148.214 -10.4812 61.4485 335.484 88.8464 -129.82 183.373 -1259.46 PRESSAVG: 3299500 729.067 8.19961 -81.7079 8.19961 470.587 73.1336 -79.0749 71.0042 -1173.67 GPRESSAVG: 3299500 732.133 7.23963 -85.6932 -5.01941 471.378 77.5161 -88.5528 52.4794 -1167 ENERGY: 3299500 6492.0299 12223.5257 5008.4579 243.3329 -113692.5216 1368.9139 0.8473 0.0000 34902.1315 -53453.2826 305.7908 -88355.4141 -53270.1329 308.2911 -12443.6313 -133.2014 454834.9398 8.6604 12.1694 SMD 3299600 -13.4539 -1.86253 -27.1999 0 0 -145.256 PRESSURE: 3299600 -11704.2 -282.219 76.1223 -282.219 -12115.3 163.497 80.0859 132.089 -13884.8 GPRESSURE: 3299600 589.573 -176.682 30.9985 -156.334 276.516 -29.1013 138.239 166.492 -1546.64 PRESSAVG: 3299600 765.53 -25.0892 -42.3572 -25.0892 344.607 52.2087 -41.8901 39.858 -1014.61 GPRESSAVG: 3299600 771.53 -22.9632 -39.137 -14.5024 354.837 47.4441 -42.8221 57.0982 -1017.81 ENERGY: 3299600 6426.0057 12199.1815 4936.8394 260.7125 -113442.8969 1113.1447 1.1483 0.0000 35064.0999 -53441.7650 307.2098 -88505.8649 -53255.7783 307.8080 -12568.0904 -226.8513 454639.3062 31.8429 36.1858 SMD 3299700 -13.8547 -2.02108 -27.1461 0 0 -164.294 PRESSURE: 3299700 -10933.4 -124.965 239.037 -124.965 -11839.9 357.909 251.675 324.516 -13501.3 GPRESSURE: 3299700 1160.59 1.86141 281.384 77.1076 559.12 134.601 210.835 225.432 -1030.08 PRESSAVG: 3299700 806.899 5.4631 50.6919 5.4631 313.521 144.158 48.8756 130.002 -1147.86 GPRESSAVG: 3299700 798.825 21.3911 50.8296 -4.21241 308.588 150.839 57.1554 124.473 -1160.8 ENERGY: 3299700 6390.2655 12161.0877 4990.2749 233.4751 -113286.4371 1138.8185 1.9462 0.0000 34970.1866 -53400.3826 306.3870 -88370.5691 -53220.2230 307.6815 -12091.5212 229.8769 454624.1045 -9.1478 -17.7949 SMD 3299800 -13.6394 -2.52992 -26.8568 0 0 -265.119 PRESSURE: 3299800 -11314.6 -38.8624 55.5768 -38.8624 -12122.2 260.55 55.1982 257.283 -13314.8 GPRESSURE: 3299800 1032.17 -158.597 -44.1593 -212.164 528.093 102.887 -78.1443 182.942 -951.846 PRESSAVG: 3299800 764.113 -45.759 69.0661 -45.759 389.209 34.7609 69.715 24.9352 -1176.26 GPRESSAVG: 3299800 764.506 -56.8656 69.9044 -42.8442 387.563 33.6271 71.0688 24.5844 -1167.84 ENERGY: 3299800 6453.7667 12103.5050 5030.2696 264.0134 -113789.1173 1410.8364 1.3398 0.0000 35177.7731 -53347.6133 308.2058 -88525.3864 -53164.2587 307.9933 -12250.5414 202.8067 453515.1149 -7.6458 -5.2556 SMD 3299900 -13.8599 -2.31843 -26.7733 0 0 -294.482 PRESSURE: 3299900 -11658 -118.621 82.7303 -118.621 -12467.2 275.678 83.0107 267.732 -12732.5 GPRESSURE: 3299900 406.273 -81.6818 82.6898 -86.4604 -46.5486 92.4634 154.497 191.736 -743.506 PRESSAVG: 3299900 725.273 -82.798 -56.6715 -82.798 314.501 171.686 -56.1175 162.486 -912.623 GPRESSAVG: 3299900 726.343 -87.2288 -62.1822 -82.0433 313.528 162.526 -57.5281 158.609 -914.721 ENERGY: 3299900 6444.3936 12139.7263 4950.4800 258.0521 -113505.8092 1041.1113 0.7578 0.0000 35268.3679 -53402.9202 308.9995 -88671.2881 -53225.6247 308.8339 -12285.8913 -127.9275 453398.7323 42.3836 41.7166 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3300000 -13.9041 -2.54649 -27.1332 0 0 -169.801 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3300000 -11584.7 9.22 263.413 9.22 -11997.3 83.6325 267.022 84.1174 -12930 GPRESSURE: 3300000 628.596 111.368 303 -11.4347 360.77 -11.5207 330.646 -2.97967 -971.376 PRESSAVG: 3300000 774.645 10.8812 133.343 10.8812 330.946 38.4984 136.859 37.9279 -1036.43 GPRESSAVG: 3300000 774.17 22.6308 141.159 3.15686 320.943 39.2679 141.134 43.174 -1038.52 TIMING: 3300000 CPU: 46827.7, 0.0227821/step Wall: 46827.7, 0.0227821/step, 25.054 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300000 6327.6222 12350.3574 4975.7600 254.3860 -113565.7040 1098.4411 0.1762 0.0000 35198.0199 -53360.9412 308.3832 -88558.9611 -53177.1149 308.5542 -12170.6885 5.9966 454080.0015 23.0548 18.8642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300000 WRITING COORDINATES TO DCD FILE AT STEP 3300000 WRITING COORDINATES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART VELOCITIES SMD 3300100 -13.8414 -2.42826 -27.012 0 0 -212.243 PRESSURE: 3300100 -11314.6 -2.44132 127.393 -2.44132 -12232.4 44.4818 127.54 38.9173 -13429.1 GPRESSURE: 3300100 964.449 -276.409 78.1567 -110.961 44.5606 -139.106 -15.6364 -8.3011 -1311.62 PRESSAVG: 3300100 766.212 -85.2536 155.155 -85.2536 259.405 -68.4058 155.183 -69.5256 -1043.02 GPRESSAVG: 3300100 756.182 -86.0888 155.111 -81.3989 272.029 -59.9156 143.751 -74.7137 -1042.06 ENERGY: 3300100 6372.5449 12239.8464 4990.7883 243.3957 -113718.7479 1292.4848 0.3923 0.0000 35130.1278 -53449.1675 307.7883 -88579.2953 -53262.1986 307.4616 -12325.3958 -100.8702 452928.3778 -5.8010 -4.6157 SMD 3300200 -13.7761 -2.10992 -27.1737 0 0 -156.419 PRESSURE: 3300200 -10912.3 -21.8278 125.316 -21.8278 -11169.7 268.662 128.828 258.941 -12254.1 GPRESSURE: 3300200 1100.75 43.7437 30.6103 -146.888 825.988 251.972 107.023 89.6274 -746.047 PRESSAVG: 3300200 681.416 -63.2683 208.029 -63.2683 281.479 0.0239542 210.072 -10.7909 -996.926 GPRESSAVG: 3300200 690.027 -77.5256 203.68 -52.4849 278.115 -8.29994 200.107 -5.03746 -992.765 ENERGY: 3300200 6285.4721 12213.2298 4924.0193 221.7989 -113308.2380 1070.6625 0.3624 0.0000 35112.9998 -53479.6931 307.6383 -88592.6928 -53289.6682 308.3306 -11445.3752 393.5646 452922.7401 -11.3437 -8.2075 SMD 3300300 -13.5464 -2.16545 -27.156 0 0 -162.921 PRESSURE: 3300300 -12145.9 56.9519 180.396 56.9519 -12438.4 206.013 175.993 196.477 -12894.2 GPRESSURE: 3300300 178.597 6.12807 210.848 -10.8165 -66.6216 49.5396 79.8723 39.8164 -1280.42 PRESSAVG: 3300300 646.728 -142.03 55.1049 -142.03 285.65 14.3249 59.3964 -1.52775 -990.065 GPRESSAVG: 3300300 654.719 -138.961 60.4682 -139.649 279.353 22.024 65.2434 -6.41393 -988.466 ENERGY: 3300300 6395.3815 12233.4458 4962.3279 236.2284 -113543.6522 1074.5634 0.8009 0.0000 35154.0395 -53486.8649 307.9978 -88640.9044 -53297.6180 307.6960 -12492.8106 -389.4823 452877.1671 -19.2292 -18.1314 SMD 3300400 -14.0214 -2.00713 -27.3547 0 0 -94.2607 PRESSURE: 3300400 -11830.9 -211.611 -163.111 -211.611 -12610.2 329.201 -144.62 291.298 -13072.4 GPRESSURE: 3300400 640.355 24.8515 -70.2149 13.9092 238.74 191.213 -50.8338 244.609 -691.405 PRESSAVG: 3300400 688.119 -127.619 150.073 -127.619 247.927 92.1283 154.68 69.5034 -911.936 GPRESSAVG: 3300400 688.479 -128.305 146.877 -135.719 257.303 83.0773 156.808 68.6953 -907.066 ENERGY: 3300400 6389.5946 12397.9112 4933.8645 225.0070 -113772.2449 1165.9069 0.5522 0.0000 35139.8436 -53519.5649 307.8735 -88659.4085 -53334.9679 308.9683 -12504.4970 62.5635 452943.4187 8.0368 12.9053 SMD 3300500 -13.9255 -2.26835 -27.4405 0 0 -64.8019 PRESSURE: 3300500 -11391.5 -261.839 54.6125 -261.839 -12009.5 -91.7134 49.6513 -89.6727 -13181.4 GPRESSURE: 3300500 982.917 -166.875 20.1493 -66.5675 375.102 25.696 -33.903 -112.007 -1211.47 PRESSAVG: 3300500 795.557 -42.3686 145.859 -42.3686 118.189 49.5271 144.243 49.1425 -892.888 GPRESSAVG: 3300500 783.612 -35.5089 137.74 -42.751 112.449 53.9164 154.074 58.6608 -901.604 ENERGY: 3300500 6434.6100 12166.8957 4980.2579 238.9505 -113325.2952 946.8411 0.8448 0.0000 35062.8451 -53494.0500 307.1988 -88556.8951 -53311.3906 308.0174 -12194.1378 48.8494 454086.1223 6.9530 -1.8476 SMD 3300600 -14.1306 -2.14021 -26.9521 0 0 -234.801 PRESSURE: 3300600 -11711.3 73.0153 124.822 73.0153 -12380.1 213.682 125.752 194.469 -13343.2 GPRESSURE: 3300600 843.82 146.366 -189.126 -54.5194 362.633 36.6716 -54.3481 88.8378 -1132.13 PRESSAVG: 3300600 760.016 -54.846 119.645 -54.846 265.982 69.4319 119.828 57.954 -1040.42 GPRESSAVG: 3300600 768.138 -56.4467 121.712 -59.2912 271.19 63.3744 113.42 50.516 -1037.92 ENERGY: 3300600 6296.2978 12270.9837 4974.8517 242.3355 -113677.7068 1259.9731 0.8744 0.0000 35183.6977 -53448.6930 308.2577 -88632.3906 -53260.5206 307.8205 -12478.1914 24.7749 454102.2670 -4.8067 0.4691 SMD 3300700 -14.2559 -2.37512 -26.7972 0 0 -288.968 PRESSURE: 3300700 -11592.9 -295.478 306.432 -295.478 -12656.6 -193.724 302.639 -195.292 -13265.5 GPRESSURE: 3300700 830.514 -112.752 181.318 -200.191 240.032 -97.374 191.534 -149.626 -938.421 PRESSAVG: 3300700 679.133 -105.358 93.2333 -105.358 348.22 -108.339 89.3944 -108.768 -1016.7 GPRESSAVG: 3300700 675.758 -105.004 102.914 -96.6521 354.145 -104.56 95.1111 -104.713 -1017.68 ENERGY: 3300700 6393.1389 12214.9434 4986.6316 222.3355 -114012.0178 1452.4279 0.8770 0.0000 35228.0924 -53513.5711 308.6466 -88741.6635 -53328.4563 308.2117 -12504.9664 44.0418 453940.7584 3.5495 4.0756 SMD 3300800 -14.3352 -2.35082 -26.8485 0 0 -271.482 PRESSURE: 3300800 -11831.6 -169.506 -262.149 -169.506 -12632.4 -402.903 -261.181 -408.948 -13122.1 GPRESSURE: 3300800 528.284 -168 -115.698 -150.995 -125.96 -299.759 -102.067 -329.667 -1103.72 PRESSAVG: 3300800 742.507 -15.0503 156.129 -15.0503 278.346 -81.7235 157.592 -91.2315 -1015.78 GPRESSAVG: 3300800 736.727 -27.8623 147.311 -16.6932 267.218 -81.5667 159.006 -87.0587 -1020.91 ENERGY: 3300800 6325.3224 12221.9225 4942.4731 255.8782 -113909.2893 1391.4242 0.5853 0.0000 35205.3139 -53566.3698 308.4471 -88771.6837 -53379.5609 308.4978 -12528.7122 -233.7993 454856.9524 1.6919 -5.6553 SMD 3300900 -14.183 -2.18289 -26.7605 0 0 -302.391 PRESSURE: 3300900 -11352.6 1.90709 99.2793 1.90709 -12253 -246.674 108.142 -249.614 -12825.8 GPRESSURE: 3300900 703.683 -9.63411 154.235 15.6044 63.0289 -118.355 167.096 15.3341 -892.223 PRESSAVG: 3300900 762.372 -27.4328 34.4004 -27.4328 208.166 -146.905 42.2818 -155.725 -1050.65 GPRESSAVG: 3300900 765.387 -22.7681 44.3786 -23.8039 203.56 -130.511 35.1721 -166.511 -1050.54 ENERGY: 3300900 6353.6692 12052.8316 4940.6770 234.0390 -113694.5772 1233.7281 0.6131 0.0000 35351.8805 -53527.1387 309.7312 -88879.0192 -53339.2202 308.3891 -12143.8289 -41.8372 454608.8065 -26.7057 -27.1987 SMD 3301000 -14.4048 -2.37156 -26.724 0 0 -315.44 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3301000 -11662.4 -61.7569 58.6536 -61.7569 -12140 89.0504 64.0596 82.0583 -12998.4 GPRESSURE: 3301000 355.105 154.724 298.831 -6.57868 -2.15867 29.2979 283.581 -179.547 -1194.44 PRESSAVG: 3301000 806.148 54.0196 88.0574 54.0196 149.901 -23.8111 104.625 -43.7149 -911.103 GPRESSAVG: 3301000 804.914 57.4679 83.4191 37.5427 157.985 -26.4058 99.882 -27.9819 -916.68 TIMING: 3301000 CPU: 46850.6, 0.0229297/step Wall: 46850.6, 0.0229297/step, 25.21 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3301000 6338.3302 12341.0383 5008.3021 250.9819 -113522.0767 1060.2113 0.2208 0.0000 35043.3024 -53479.6899 307.0276 -88522.9922 -53290.2046 307.9229 -12266.9381 -280.4972 455154.4864 14.9822 15.4063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3301000 WRITING COORDINATES TO DCD FILE AT STEP 3301000 WRITING COORDINATES TO RESTART FILE AT STEP 3301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3301000 FINISHED WRITING RESTART VELOCITIES SMD 3301100 -14.1326 -2.37195 -26.8556 0 0 -270.081 PRESSURE: 3301100 -11281.3 96.8299 -25.6574 96.8299 -12056.8 44.4949 -28.7701 46.6241 -13741.3 GPRESSURE: 3301100 719.838 223.814 53.0957 145.122 403.923 -30.6092 32.6058 150.683 -1328.39 PRESSAVG: 3301100 739.498 8.51954 102.206 8.51954 332.815 -19.7109 101.218 -24.5343 -1048.13 GPRESSAVG: 3301100 743.419 -2.91671 98.3645 22.491 327.883 -23.2697 103.326 -36.8447 -1031.37 ENERGY: 3301100 6336.6635 12150.2861 4941.3368 256.4754 -113629.6883 1210.3950 0.5073 0.0000 35280.7983 -53453.2260 309.1084 -88734.0243 -53268.7406 307.9120 -12359.7852 -68.2103 454557.7540 8.0620 13.3111 SMD 3301200 -13.8645 -1.88033 -26.5656 0 0 -371.158 PRESSURE: 3301200 -10669.8 289.217 124.71 289.217 -11896.7 -83.0534 139.168 -104.708 -13014.8 GPRESSURE: 3301200 1306.77 218.593 191.658 372.199 518.57 -188.338 281.492 -4.64949 -703.367 PRESSAVG: 3301200 732.851 92.2457 8.76837 92.2457 270.829 62.6887 17.1898 55.8429 -1041.65 GPRESSAVG: 3301200 742.814 100.627 4.1275 94.0574 280.239 52.9652 21.7073 53.1785 -1050.01 ENERGY: 3301200 6384.3441 12185.9941 5007.6476 238.4843 -113939.9026 1411.8071 0.5298 0.0000 35270.9561 -53440.1395 309.0222 -88711.0957 -53255.9229 308.5805 -11860.4056 373.9904 453472.7029 -12.6548 -8.9865 SMD 3301300 -14.0478 -2.47448 -26.7277 0 0 -315.202 PRESSURE: 3301300 -12138.3 -57.3031 -187.885 -57.3031 -11609.7 -98.3325 -187.889 -90.9678 -13055.8 GPRESSURE: 3301300 -208.105 -82.752 -100.292 -37.8891 323.697 -217.627 -61.9821 -257.889 -1140.71 PRESSAVG: 3301300 825.71 55.0471 123.928 55.0471 326.673 -23.6985 124.41 -18.9773 -1093.03 GPRESSAVG: 3301300 817.224 60.6448 134.75 39.8065 324.543 -18.6745 124.361 -12.8169 -1092.22 ENERGY: 3301300 6461.1833 12405.5515 4983.3441 256.1909 -113050.6080 900.6114 0.9833 0.0000 34650.9420 -53391.8017 303.5900 -88042.7437 -53209.5682 308.7181 -12267.9399 -341.7071 455783.6094 19.7833 16.5167 SMD 3301400 -14.4769 -2.34742 -26.557 0 0 -374.829 PRESSURE: 3301400 -11939 110.064 117.817 110.064 -12624.1 64.9164 115.118 73.5821 -14110.5 GPRESSURE: 3301400 405.093 307.779 233.637 107.933 -158.013 37.9426 164.438 -102.396 -1678.22 PRESSAVG: 3301400 766.299 94.6005 114.488 94.6005 331.404 -14.4879 113.219 -8.69427 -1080.87 GPRESSAVG: 3301400 767.561 93.5443 120.742 95.3685 326.34 -16.1099 111.52 -10.6756 -1072.27 ENERGY: 3301400 6389.8723 12231.0011 4968.0878 242.6732 -113210.8445 832.4729 1.5657 0.0000 35205.8502 -53339.3213 308.4518 -88545.1715 -53150.8469 307.9838 -12891.2162 -477.0475 454941.1039 5.6101 7.2097 SMD 3301500 -14.3253 -2.61353 -26.9557 0 0 -236.682 PRESSURE: 3301500 -10987.4 52.3538 182.777 52.3538 -11694.7 -231.908 175.05 -217.577 -13317.1 GPRESSURE: 3301500 1283.37 89.7435 323.203 108.939 748.888 -9.09165 116.739 53.9057 -1000.09 PRESSAVG: 3301500 834.581 90.7316 52.4344 90.7316 377.312 -34.1207 50.0787 -29.3526 -1231.9 GPRESSAVG: 3301500 833.462 91.6696 44.3875 105.463 376.177 -30.2511 39.0841 -29.8036 -1236.61 ENERGY: 3301500 6456.6837 12249.4037 4953.2283 254.0486 -113518.5993 1186.0685 2.6514 0.0000 35014.8366 -53401.6785 306.7782 -88416.5151 -53220.1617 308.5095 -11999.7150 344.0543 453628.9752 -6.6694 -8.9891 SMD 3301600 -13.9763 -2.85674 -26.6767 0 0 -333.959 PRESSURE: 3301600 -11309.5 175.761 -35.5071 175.761 -11914.1 -454.803 -38.2404 -446.167 -12995.3 GPRESSURE: 3301600 1113.72 94.7617 246.514 67.4381 301.099 -98.9724 22.8927 -112.188 -923.433 PRESSAVG: 3301600 841.344 94.2409 136.949 94.2409 300.701 -70.5292 128.952 -57.7272 -1119.16 GPRESSAVG: 3301600 839.815 90.4369 129.87 91.151 294.585 -60.7873 136.076 -63.5176 -1124.81 ENERGY: 3301600 6345.5551 12195.2941 5012.7222 243.5711 -113487.2275 1299.8288 2.6703 0.0000 34930.5544 -53457.0315 306.0398 -88387.5859 -53271.3017 307.4865 -12072.9815 163.7950 453568.5019 7.6270 3.1977 SMD 3301700 -14.1611 -2.18534 -26.9552 0 0 -237.545 PRESSURE: 3301700 -11439.7 35.1967 -37.8763 35.1967 -12573 100.511 -41.6107 114.362 -14023.1 GPRESSURE: 3301700 619.006 91.7051 -46.6436 121.61 -214.421 172.648 17.98 277.128 -1505.29 PRESSAVG: 3301700 850.21 24.1937 121.127 24.1937 280.395 -9.49834 118.15 1.60355 -1100.57 GPRESSAVG: 3301700 844.597 23.0144 122.395 23.3198 291.057 -24.2325 119.145 0.404432 -1101.04 ENERGY: 3301700 6391.5200 12235.4387 5013.0345 241.9363 -113612.9756 1097.6163 2.0692 0.0000 35211.8119 -53419.5486 308.5040 -88631.3605 -53227.8776 308.6614 -12678.6151 -366.9030 453760.1281 10.0101 11.5381 SMD 3301800 -14.1562 -2.3112 -26.9071 0 0 -254.594 PRESSURE: 3301800 -11408 -251.914 7.86507 -251.914 -11427.7 154.548 10.0836 154.724 -13644 GPRESSURE: 3301800 879.93 112.268 104.346 -0.203971 524.888 312.539 156.33 -68.1977 -1212.8 PRESSAVG: 3301800 897.751 53.0591 127.597 53.0591 326.852 -51.9692 138.879 -67.3101 -1165.65 GPRESSAVG: 3301800 905.227 47.0286 133.244 57.239 318.688 -49.5481 135.386 -64.222 -1155.91 ENERGY: 3301800 6391.2866 12266.3368 4956.3071 248.4357 -113713.7559 1290.4971 0.8371 0.0000 35050.9762 -53509.0793 307.0949 -88560.0555 -53325.5906 308.1902 -12159.9194 64.0072 453994.5416 19.6520 22.6696 SMD 3301900 -14.0675 -2.34106 -27.208 0 0 -150.431 PRESSURE: 3301900 -11837.2 -152.567 -144.949 -152.567 -11696.6 -21.6176 -143.44 -10.0293 -13562.5 GPRESSURE: 3301900 635.469 20.0876 4.64635 41.751 73.9205 -75.573 58.3205 -198.861 -1322.75 PRESSAVG: 3301900 663.386 54.0476 90.6112 54.0476 404.72 41.2871 91.2466 49.6247 -1064.86 GPRESSAVG: 3301900 662.385 73.6944 84.3538 46.0181 404.786 34.0569 97.9236 44.8541 -1072.1 ENERGY: 3301900 6380.9199 12366.1699 4952.0436 250.8468 -113651.1074 1242.5943 1.2594 0.0000 34987.9526 -53469.3208 306.5427 -88457.2734 -53284.9463 308.6480 -12365.4246 -204.4538 454237.1489 1.0815 -1.6439 SMD 3302000 -14.3437 -2.22828 -27.147 0 0 -171.947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3302000 -11448.6 152.966 -143.008 152.966 -11475.4 -118.716 -137.317 -101.434 -13009.3 GPRESSURE: 3302000 874.734 194.456 210.084 120.99 719.84 -76.8065 129.972 -129.636 -896.947 PRESSAVG: 3302000 816.253 26.6613 18.2627 26.6613 383.49 -130.857 21.8304 -116.717 -1269.94 GPRESSAVG: 3302000 813.207 13.2192 22.3824 30.1927 388.598 -133.788 21.0125 -100.384 -1264.98 TIMING: 3302000 CPU: 46873.6, 0.022994/step Wall: 46873.6, 0.022994/step, 25.2742 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3302000 6368.1735 12211.2209 4914.6839 254.2455 -113591.9072 1245.6271 2.5710 0.0000 35155.1584 -53440.2268 308.0076 -88595.3852 -53258.3333 308.1258 -11977.7523 232.5425 454234.3690 -23.3976 -21.0594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3302000 WRITING COORDINATES TO DCD FILE AT STEP 3302000 WRITING COORDINATES TO RESTART FILE AT STEP 3302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3302000 FINISHED WRITING RESTART VELOCITIES SMD 3302100 -14.2006 -2.2002 -26.9015 0 0 -257.596 PRESSURE: 3302100 -12337.8 399.382 -238.309 399.382 -12297.7 374.274 -235.468 390.339 -13342.2 GPRESSURE: 3302100 42.1568 221.74 -224.944 279.096 101.195 429.296 -113.685 255.234 -1418.77 PRESSAVG: 3302100 769.867 77.9636 9.29214 77.9636 359.622 16.4789 19.4829 24.1713 -1088.84 GPRESSAVG: 3302100 762.421 82.2709 6.38038 76.618 368.446 26.5446 16.7233 9.33423 -1093.46 ENERGY: 3302100 6365.9159 12333.2920 4927.3040 250.6140 -113546.1744 983.4342 1.5086 0.0000 35264.4693 -53419.6365 308.9653 -88684.1058 -53234.2868 308.7988 -12659.2385 -425.1392 454926.4185 13.5503 12.4702 SMD 3302200 -13.5609 -2.17564 -27.1445 0 0 -173.517 PRESSURE: 3302200 -10707.6 -150.035 189.978 -150.035 -12142.3 -108.435 196.454 -99.4264 -12907.5 GPRESSURE: 3302200 1415.61 -96.3297 91.1101 -2.01668 257.409 -97.2721 100.5 -73.6594 -758.798 PRESSAVG: 3302200 698.325 84.0079 62.0204 84.0079 280.516 34.9688 66.4675 47.1744 -1130.62 GPRESSAVG: 3302200 701.645 76.4272 65.3339 88.012 270.71 34.5698 63.1353 52.1243 -1132.05 ENERGY: 3302200 6401.2729 12198.3156 4972.0342 256.3541 -113619.0132 1149.5142 1.5490 0.0000 35245.6789 -53394.2944 308.8007 -88639.9733 -53209.1491 308.5635 -11919.1321 304.7391 454507.9366 -50.5928 -53.2318 SMD 3302300 -13.7769 -2.30179 -26.9783 0 0 -231.625 PRESSURE: 3302300 -11554.7 89.1981 351.836 89.1981 -12147.7 -354.01 351.967 -350.232 -13776.4 GPRESSURE: 3302300 552.548 96.7771 264.051 -9.94063 108.08 -380.076 176.37 -385.828 -1395.91 PRESSAVG: 3302300 880.064 33.5397 59.9615 33.5397 311.608 40.3567 64.1901 48.423 -1193.4 GPRESSAVG: 3302300 885.046 43.2353 56.7859 27.8751 312.956 44.117 72.7355 55.1751 -1195.97 ENERGY: 3302300 6440.8442 12181.4423 4965.9574 230.3564 -113902.8234 1291.5036 0.8740 0.0000 35465.6048 -53326.2409 310.7276 -88791.8456 -53134.7261 308.8661 -12492.9478 -245.0950 454284.3685 -0.5747 0.6771 SMD 3302400 -13.7394 -2.13419 -26.8319 0 0 -282.804 PRESSURE: 3302400 -11348.3 280.394 0.347137 280.394 -11907.2 -48.3336 4.74363 -45.7746 -13643 GPRESSURE: 3302400 532.737 171.218 -53.8293 130.465 156.26 -1.93444 11.7036 -14.284 -1302.31 PRESSAVG: 3302400 793.14 52.7109 51.1626 52.7109 246.118 -48.7577 55.3768 -45.4008 -1053.78 GPRESSAVG: 3302400 792.508 49.7309 55.3835 53.8742 246.55 -53.3538 52.1636 -54.1495 -1047.34 ENERGY: 3302400 6387.8041 12314.1880 4953.2832 248.7804 -113721.2579 1351.0731 0.2618 0.0000 35143.4653 -53322.4021 307.9052 -88465.8674 -53133.1457 309.7100 -12299.5247 -204.4376 454177.5738 -4.8414 -2.7608 SMD 3302500 -14.1148 -2.23885 -26.9059 0 0 -257.438 PRESSURE: 3302500 -10719.1 316.993 -0.883499 316.993 -11681.8 -32.7314 1.92965 -25.5939 -13202.8 GPRESSURE: 3302500 1053.81 190.227 90.033 -1.10655 499.929 90.4022 10.2597 76.7028 -1036.18 PRESSAVG: 3302500 790.64 55.9107 -11.1745 55.9107 387.412 28.5501 -4.20817 34.1234 -1193.65 GPRESSAVG: 3302500 791.973 55.5109 -9.17028 53.4729 392.763 35.8676 -5.32941 39.107 -1190.21 ENERGY: 3302500 6434.1352 12328.6871 4931.8341 235.9268 -113625.6453 1221.6520 0.6253 0.0000 35218.3703 -53254.4144 308.5615 -88472.7847 -53075.2068 309.0488 -11867.8858 172.5189 454377.1110 -5.1980 -1.8240 SMD 3302600 -14.2947 -2.1217 -26.7132 0 0 -324.738 PRESSURE: 3302600 -11549 256.134 -291.629 256.134 -11987.6 278.743 -291.327 274.998 -13550.7 GPRESSURE: 3302600 774.045 114.929 -56.0087 14.3338 529.66 311.059 -65.0015 335.488 -1156.61 PRESSAVG: 3302600 794.241 25.838 -138.799 25.838 382.537 69.5286 -133.789 65.4005 -1091.82 GPRESSAVG: 3302600 803.818 12.9756 -135.972 34.7482 380.502 55.45 -124.377 68.9037 -1092.11 ENERGY: 3302600 6526.7330 12248.2343 5039.5879 258.6919 -113955.5312 1463.1896 1.1600 0.0000 35168.0972 -53249.8373 308.1210 -88417.9345 -53068.4556 309.1089 -12362.4305 49.0334 453787.2828 28.3188 30.7362 SMD 3302700 -14.1765 -2.22898 -26.7716 0 0 -304.819 PRESSURE: 3302700 -10780.2 -132.83 -341.041 -132.83 -11513.2 23.573 -343.455 27.8449 -12958.4 GPRESSURE: 3302700 1141.77 -238.417 -294.627 -126.859 794.391 -26.0523 -240.496 36.8461 -697.174 PRESSAVG: 3302700 724.201 -61.0538 8.74893 -61.0538 382.164 2.57892 7.90947 4.37179 -1175.94 GPRESSAVG: 3302700 715.532 -47.8497 5.99463 -63.9988 376.626 7.55249 5.96719 -7.04933 -1173.53 ENERGY: 3302700 6334.9312 12258.2542 5050.7344 237.1454 -113821.5150 1464.2925 1.6893 0.0000 35259.9947 -53214.4734 308.9261 -88474.4681 -53024.0611 309.7403 -11750.5976 412.9944 453886.3946 -23.1925 -27.1230 SMD 3302800 -14.1521 -1.9623 -26.9423 0 0 -245.848 PRESSURE: 3302800 -12301.3 211.492 -149.732 211.492 -12397.5 -96.8888 -138.939 -112.271 -13637.6 GPRESSURE: 3302800 130.65 43.5433 35.5317 58.2094 -72.7421 -104.038 -30.8339 -290.932 -1527.37 PRESSAVG: 3302800 799.062 43.6608 25.215 43.6608 341.503 82.5249 27.7095 84.8644 -1113.75 GPRESSAVG: 3302800 797.071 52.263 21.7639 36.8843 342.348 88.9325 18.0944 86.6957 -1121.37 ENERGY: 3302800 6500.9765 12287.6999 4915.4612 241.2241 -113531.1755 1167.4435 1.0089 0.0000 35264.4393 -53152.9220 308.9651 -88417.3613 -52971.0715 309.0436 -12778.7882 -489.8217 455496.9038 8.9399 6.0172 SMD 3302900 -14.2125 -2.03205 -26.8072 0 0 -293.117 PRESSURE: 3302900 -11644 242.83 -323.744 242.83 -11840.4 -56.1334 -321.003 -50.6233 -13499.6 GPRESSURE: 3302900 860.01 142.397 -78.3085 183.25 427.115 105.578 -173.669 -12.4819 -1234.46 PRESSAVG: 3302900 749.26 14.9608 -27.0556 14.9608 320.9 51.1958 -16.9545 40.6403 -1114.55 GPRESSAVG: 3302900 757.921 4.91045 -19.9834 24.1932 318.693 44.5098 -16.3152 54.8717 -1113.86 ENERGY: 3302900 6395.8633 12249.4164 4943.5824 238.8116 -113426.6457 1202.1150 1.2117 0.0000 35136.6937 -53258.9515 307.8459 -88395.6453 -53072.0948 308.7043 -12328.0028 17.5539 454336.4148 -14.7953 -12.4151 SMD 3303000 -14.1632 -1.90169 -26.5223 0 0 -392.463 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3303000 -11209.6 -192.932 -72.2744 -192.932 -11883.4 -128.513 -50.9659 -155.888 -13595 GPRESSURE: 3303000 875.181 -86.4728 11.5504 -186.848 411.917 44.618 -1.05678 -51.5132 -1198.92 PRESSAVG: 3303000 856.62 -18.8288 40.8746 -18.8288 354.936 209.492 54.4217 191.399 -1058.03 GPRESSAVG: 3303000 848.732 -24.0444 31.8369 -15.9058 357.002 209.738 57.8032 173.77 -1059.2 TIMING: 3303000 CPU: 46896.5, 0.0229264/step Wall: 46896.5, 0.0229264/step, 25.1936 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3303000 6463.6842 12232.0867 4979.2710 246.5749 -113411.1260 1189.4035 1.0684 0.0000 35076.5152 -53222.5222 307.3186 -88299.0373 -53041.5108 308.5479 -12229.3201 29.3929 454582.8696 51.1750 48.8455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3303000 WRITING COORDINATES TO DCD FILE AT STEP 3303000 WRITING COORDINATES TO RESTART FILE AT STEP 3303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3303000 FINISHED WRITING RESTART VELOCITIES SMD 3303100 -13.9028 -2.07267 -26.6583 0 0 -345.557 PRESSURE: 3303100 -11931.9 -191.139 370.936 -191.139 -12224.8 -198.044 375.231 -193.481 -13495.5 GPRESSURE: 3303100 268.981 -30.211 182.046 -25.2232 298.226 -7.05849 232.593 52.6871 -1256.38 PRESSAVG: 3303100 751.943 -75.8498 45.6109 -75.8498 408.171 19.351 54.2336 15.0283 -1246.23 GPRESSAVG: 3303100 743.703 -68.3093 46.1466 -72.8266 415.359 21.7439 53.034 27.1524 -1244.09 ENERGY: 3303100 6354.3433 12279.3290 4933.0734 243.7457 -113522.9687 920.2352 1.5172 0.0000 35565.3883 -53225.3368 311.6018 -88790.7250 -53036.0569 308.8040 -12550.7113 -229.7248 454070.9724 -28.7066 -28.3426 SMD 3303200 -13.8586 -1.95308 -26.8481 0 0 -279.974 PRESSURE: 3303200 -11819.3 104.236 180.822 104.236 -12245.8 -43.5292 183.039 -38.524 -13092.8 GPRESSURE: 3303200 665.468 288.352 239.14 73.8542 417.371 132.694 238.818 14.5713 -869.158 PRESSAVG: 3303200 749.188 76.6073 96.2776 76.6073 444.678 -21.3247 100.071 -13.6488 -1176.96 GPRESSAVG: 3303200 762.909 78.5602 84.2215 64.5808 438.337 -26.4463 98.8579 -16.0111 -1176.09 ENERGY: 3303200 6467.5209 12264.4062 4966.0882 234.3399 -113500.4538 1096.1191 0.7071 0.0000 35236.1634 -53235.1090 308.7173 -88471.2724 -53048.4100 309.5277 -12385.9920 71.2269 453639.8521 5.6349 8.3852 LDB: ============= START OF LOAD BALANCING ============== 46908.8 LDB: ============== END OF LOAD BALANCING =============== 46908.8 SMD 3303300 -13.9744 -1.79263 -26.9338 0 0 -250.549 PRESSURE: 3303300 -11599.5 54.067 162.977 54.067 -11963.6 137.647 177.31 112.396 -13682.1 GPRESSURE: 3303300 826.214 138.21 -18.6941 -49.575 508.127 53.8279 164.212 -137.335 -1200.94 PRESSAVG: 3303300 838.983 34.0398 116.902 34.0398 384.405 24.2451 118.729 26.4017 -1174.44 GPRESSAVG: 3303300 824.31 40.724 121.564 28.2774 391.34 23.6516 113.292 27.693 -1175.43 ENERGY: 3303300 6454.8338 12308.6602 4971.1887 242.6839 -113545.7475 1109.7471 0.9691 0.0000 35101.6980 -53355.9667 307.5392 -88457.6647 -53164.7487 309.4684 -12415.0399 44.4680 453859.7179 16.3157 13.4079 LDB: ============= START OF LOAD BALANCING ============== 46911 LDB: TIME 46911 LOAD: AVG 1.51388 MAX 1.55239 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23122 LDB: TIME 46911 LOAD: AVG 1.51388 MAX 1.55239 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23122 LDB: ============== END OF LOAD BALANCING =============== 46911 SMD 3303400 -14.067 -2.10732 -27.0564 0 0 -208.286 PRESSURE: 3303400 -11657 -91.2973 -73.4957 -91.2973 -11993.1 204.063 -73.1866 202.904 -13419.4 GPRESSURE: 3303400 647.097 49.7729 -90.9166 -107.832 477.32 -49.7944 1.85661 203.259 -1072.41 PRESSAVG: 3303400 780.25 -13.8704 68.0079 -13.8704 422.003 -59.9758 73.1651 -75.5429 -1144.9 GPRESSAVG: 3303400 782.585 -26.4524 72.7178 -6.54634 408.255 -56.6918 82.4171 -74.6965 -1143.2 ENERGY: 3303400 6483.1914 12254.0783 5005.0840 240.0342 -113643.4003 1287.6984 0.7518 0.0000 35107.1007 -53265.4615 307.5866 -88372.5622 -53075.6015 308.4261 -12356.4705 17.3356 453663.6276 19.1173 15.8787 SMD 3303500 -14.2489 -2.06878 -26.8452 0 0 -282.023 PRESSURE: 3303500 -11342.7 -23.9375 -246.67 -23.9375 -12338.3 -16.808 -248.938 -17.0901 -13345.9 GPRESSURE: 3303500 736.897 2.74693 -52.5364 21.3763 100.651 -16.8304 -33.3065 77.1005 -1337.02 PRESSAVG: 3303500 689.238 -91.3758 -11.0453 -91.3758 412.593 33.1146 4.07996 9.16475 -1030.54 GPRESSAVG: 3303500 696.078 -85.5329 -8.50411 -100.277 415.674 27.9616 1.30677 12.8399 -1035.41 ENERGY: 3303500 6529.0442 12129.2214 4996.6405 257.0675 -113453.0598 979.5584 0.5279 0.0000 35393.5509 -53167.4491 310.0963 -88561.0000 -52988.1204 308.8633 -12342.3004 -166.4913 453935.4793 23.7641 25.4473 SMD 3303600 -14.2163 -1.84826 -26.6688 0 0 -343.645 PRESSURE: 3303600 -10969.8 -31.9682 -0.77399 -31.9682 -12632.7 220.279 16.1706 176.185 -13727.8 GPRESSURE: 3303600 847.436 119.842 70.5512 1.34645 -106.43 0.769671 146.99 56.1777 -1647.32 PRESSAVG: 3303600 882.714 -71.9556 -32.8005 -71.9556 262.45 -14.7454 -28.5858 -29.6221 -1110.29 GPRESSAVG: 3303600 875.148 -67.5151 -34.7401 -61.1435 267.143 -14.9359 -20.9615 -36.8263 -1111.86 ENERGY: 3303600 6449.9341 12210.1438 4932.3113 242.8076 -113188.3192 968.7860 0.5467 0.0000 35222.1208 -53161.6689 308.5943 -88383.7897 -52970.9350 309.6617 -12443.4337 -302.1049 455089.5758 11.6248 10.1437 SMD 3303700 -14.1997 -2.35921 -26.5756 0 0 -376.378 PRESSURE: 3303700 -10855.3 -234.659 -425.058 -234.659 -11650.3 25.7712 -423.083 13.582 -13386.5 GPRESSURE: 3303700 1070.43 -339.315 -323.653 -222.292 785.875 -25.3003 -157.561 -69.8313 -925.791 PRESSAVG: 3303700 944.928 -57.3017 -45.78 -57.3017 292.483 37.2995 -43.1105 22.2852 -1283.38 GPRESSAVG: 3303700 953.013 -59.6902 -39.7965 -66.7437 289.514 40.2301 -50.504 30.636 -1278.14 ENERGY: 3303700 6411.0939 12204.6628 4947.8805 258.4681 -113579.5874 1297.1032 0.3096 0.0000 35332.5567 -53127.5126 309.5619 -88460.0694 -52936.8480 309.6368 -11964.0132 310.1725 454412.8217 -15.3215 -11.8705 SMD 3303800 -14.4233 -1.89831 -27.1539 0 0 -175.806 PRESSURE: 3303800 -10639 -83.0735 -39.2278 -83.0736 -12093.7 124.711 1.93198 60.1507 -13265 GPRESSURE: 3303800 964.422 -36.7284 118.381 -77.0594 114.746 -1.85996 136.024 -142.915 -1129.38 PRESSAVG: 3303800 782.781 -51.7283 -50.2174 -51.7283 355.55 183.896 -33.5387 154.555 -1231.1 GPRESSAVG: 3303800 778.508 -56.6112 -60.0789 -44.6528 358.664 185.39 -27.8007 151.044 -1228.35 ENERGY: 3303800 6437.3090 12320.6804 5017.8158 239.9364 -113307.9953 990.0276 1.0852 0.0000 35213.1315 -53088.0094 308.5156 -88301.1410 -52903.4227 309.5660 -11999.2116 -16.7383 455282.9252 -30.9234 -30.3918 SMD 3303900 -13.9528 -2.25683 -26.8619 0 0 -277.599 PRESSURE: 3303900 -11473.6 -73.6283 128.143 -73.6283 -12517.5 -25.2625 140.719 -42.1124 -14111.4 GPRESSURE: 3303900 553.281 -79.1737 195.18 26.4903 -154.221 6.9357 238.853 -88.9676 -1755.31 PRESSAVG: 3303900 825.873 -45.5755 -63.4833 -45.5755 378.347 90.147 -46.5636 66.4794 -1162.96 GPRESSAVG: 3303900 826.489 -45.339 -53.2313 -42.9283 385.79 91.2338 -61.9397 64.7559 -1166.02 ENERGY: 3303900 6493.7651 12333.3000 5006.9271 239.6214 -113679.5112 1151.9332 1.0836 0.0000 35368.6874 -53084.1933 309.8784 -88452.8807 -52893.7637 310.1626 -12700.8393 -452.0828 454620.2683 13.7542 15.4198 SMD 3304000 -13.5933 -2.12546 -26.9019 0 0 -264.039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3304000 -10949.4 -167.474 -123.168 -167.474 -11779 -246.57 -112.828 -259.965 -13221.9 GPRESSURE: 3304000 1200.69 -137.921 -9.48242 -29.1503 712.143 -52.7689 63.5215 -125.304 -821.393 PRESSAVG: 3304000 851.717 -74.4721 11.4801 -74.4721 476.524 -28.435 20.6884 -45.5407 -1307.05 GPRESSAVG: 3304000 848.138 -80.4444 5.23286 -68.2927 474.26 -20.2894 26.7457 -43.5275 -1296.53 TIMING: 3304000 CPU: 46919.5, 0.0229417/step Wall: 46919.5, 0.0229417/step, 25.204 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3304000 6446.3421 12201.5843 4914.2694 251.7177 -113527.0595 1298.7553 1.1166 0.0000 35352.3934 -53060.8807 309.7357 -88413.2741 -52873.7319 310.1530 -11983.4070 363.8139 454177.7539 7.0626 8.6220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3304000 WRITING COORDINATES TO DCD FILE AT STEP 3304000 WRITING COORDINATES TO RESTART FILE AT STEP 3304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3304000 FINISHED WRITING RESTART VELOCITIES SMD 3304100 -13.3033 -1.53504 -27.2522 0 0 -142.721 PRESSURE: 3304100 -11109.9 74.1035 -40.9953 74.1035 -11835.8 88.1008 -34.7466 84.1141 -13846.7 GPRESSURE: 3304100 1248.01 41.5708 126.052 -31.2195 330.64 41.5037 1.34208 94.4497 -1400.85 PRESSAVG: 3304100 892.021 -14.171 17.639 -14.171 458.394 8.41103 26.6466 0.165481 -1324.66 GPRESSAVG: 3304100 890.598 -11.0748 18.2808 -21.9974 448.045 -5.47977 30.8553 4.29029 -1331.27 ENERGY: 3304100 6483.6113 12196.8889 4933.5367 260.5110 -113505.2695 1304.6412 0.7304 0.0000 35235.6907 -53089.6594 308.7132 -88325.3500 -52901.4476 309.3897 -12264.0995 59.2683 455316.8383 8.5842 2.4571 SMD 3304200 -13.2911 -1.54019 -27.5924 0 0 -24.8719 PRESSURE: 3304200 -11019.2 -47.8004 -517.751 -47.8004 -11700.6 217.795 -512.459 223.531 -13457.2 GPRESSURE: 3304200 1285.12 -48.5812 -336.728 -94.679 942.109 227.657 -127.39 195.857 -958.74 PRESSAVG: 3304200 814.294 -40.7348 -21.3411 -40.7348 484.517 -35.0776 -13.0782 -46.1212 -1255.03 GPRESSAVG: 3304200 819.058 -45.7656 -23.6652 -40.7626 486.67 -29.35 -8.09149 -43.3569 -1259.73 ENERGY: 3304200 6395.4657 12266.2431 4927.7191 247.0173 -113541.1887 1231.6028 0.8510 0.0000 35416.1868 -53056.1028 310.2946 -88472.2896 -52866.8327 309.9523 -12059.0014 422.8281 455525.6988 14.5924 15.3312 SMD 3304300 -13.6066 -1.67165 -27.6783 0 -0 4.61395 PRESSURE: 3304300 -11904 455.449 -95.9481 455.449 -12191 -212.458 -93.8623 -208.882 -14143.8 GPRESSURE: 3304300 265.362 413.303 -210.202 339.747 9.25267 44.667 -163.992 6.22128 -1917.2 PRESSAVG: 3304300 774.801 90.4068 -12.6445 90.4068 473.771 53.9056 -9.52294 55.4985 -1220.29 GPRESSAVG: 3304300 776.396 96.3883 -5.9405 89.6683 469.79 53.5989 -12.7061 42.4156 -1220.39 ENERGY: 3304300 6481.3789 12279.0573 4961.0756 246.3602 -113606.9630 1298.4139 0.7959 0.0000 35299.1852 -53040.6960 309.2695 -88339.8811 -52852.3596 309.7998 -12746.2707 -547.5286 455050.7910 9.4258 8.5991 SMD 3304400 -13.8861 -2.07994 -27.2401 0 0 -147.957 PRESSURE: 3304400 -11080.4 41.9212 171.449 41.9212 -11603 34.742 173.04 25.8184 -13238.1 GPRESSURE: 3304400 1078.09 -41.0843 -94.0641 39.5279 710.428 88.8791 55.7412 169.944 -989.591 PRESSAVG: 3304400 780.506 102.19 9.59384 102.19 482.454 -29.7434 10.8306 -35.0201 -1236.91 GPRESSAVG: 3304400 776.32 100.991 7.89696 94.6719 480.1 -31.1325 1.77365 -35.7024 -1240.61 ENERGY: 3304400 6459.0580 12216.6120 4982.7317 239.5473 -113509.4277 1328.5302 0.7644 0.0000 35182.8140 -53099.3699 308.2499 -88282.1839 -52911.0324 309.2228 -11973.8397 266.3074 455114.7288 8.6824 5.2686 SMD 3304500 -13.9035 -1.98881 -27.2551 0 0 -143.091 PRESSURE: 3304500 -11681.6 -64.6119 66.0504 -64.6119 -11583.2 -422.429 73.2809 -415.042 -13470.6 GPRESSURE: 3304500 651.334 -60.8316 72.606 -74.6498 670.793 -157.283 -141.651 -201.296 -1142.88 PRESSAVG: 3304500 813.177 74.483 10.9715 74.483 413.607 9.37278 13.871 11.3029 -1309.33 GPRESSAVG: 3304500 814.064 75.8474 2.45916 92.6676 415.427 6.86201 7.91025 19.754 -1306.4 ENERGY: 3304500 6438.8419 12095.5988 4901.5338 275.8213 -113285.5900 1214.3000 1.0762 0.0000 35204.3734 -53154.0446 308.4388 -88358.4180 -52963.1726 308.6332 -12245.1469 59.7488 455931.5688 -27.5150 -25.6380 SMD 3304600 -13.7536 -2.12471 -27.1603 0 0 -176.37 PRESSURE: 3304600 -11857.1 558.148 -122.308 558.148 -11712.7 -73.1784 -116.607 -71.2235 -13860.2 GPRESSURE: 3304600 418.182 187.872 -305.384 345.476 203.428 -55.9169 -142.223 -107.477 -1444.31 PRESSAVG: 3304600 728.212 128.865 -91.8603 128.865 444.519 41.9641 -83.7365 46.8005 -1206.44 GPRESSAVG: 3304600 732.094 124.893 -82.3018 114.412 445.47 40.0044 -72.275 47.3105 -1205.6 ENERGY: 3304600 6515.7894 12242.5654 4941.7955 254.0075 -113537.5846 1265.1760 1.5548 0.0000 35215.5990 -53101.0971 308.5372 -88316.6961 -52918.3826 309.2820 -12476.6908 -274.2338 455754.8645 -11.2349 -9.3451 SMD 3304700 -13.8035 -2.33271 -27.5308 0 0 -47.9948 PRESSURE: 3304700 -11523.7 260.309 241.334 260.309 -11832.8 -77.5924 242.668 -75.7166 -12979.4 GPRESSURE: 3304700 1108.44 33.9235 25.994 211.08 507.569 -67.5584 57.7169 -16.5726 -743.442 PRESSAVG: 3304700 753.223 91.6672 -85.1611 91.6672 342.948 -23.0671 -81.457 -18.1855 -1175.12 GPRESSAVG: 3304700 750.492 89.5444 -85.8463 86.9226 343.564 -13.1952 -84.7829 -18.7203 -1173.72 ENERGY: 3304700 6500.0322 12255.3752 4933.2687 247.4164 -113629.1300 1333.4149 1.2658 0.0000 35226.4320 -53131.9249 308.6321 -88358.3569 -52944.0904 309.6697 -12111.9818 290.8552 454742.4879 -26.3162 -26.5543 SMD 3304800 -13.8976 -2.12342 -27.1724 0 0 -172.874 PRESSURE: 3304800 -11740.3 273.664 -16.1816 273.664 -12410.2 -321.541 -13.5203 -324.929 -13975.4 GPRESSURE: 3304800 669.992 142.396 -52.7945 92.9023 72.6031 -149.344 -77.231 80.7827 -1679.71 PRESSAVG: 3304800 874.186 147.376 -6.99633 147.376 398.35 -45.0686 -9.44489 -48.0802 -1269.45 GPRESSAVG: 3304800 865.736 150.929 -13.6485 156.832 400.628 -43.8999 -0.717308 -54.3512 -1269.31 ENERGY: 3304800 6407.9444 12324.2738 4878.7073 255.8930 -113629.1498 1246.0717 1.1888 0.0000 35361.7865 -53153.2844 309.8180 -88515.0708 -52967.0772 309.0040 -12708.6516 -312.3718 456218.0808 1.0289 -0.9816 SMD 3304900 -13.8614 -2.01435 -27.173 0 0 -173.017 PRESSURE: 3304900 -12053 -72.028 187.244 -72.028 -11632.9 -99.3916 188.404 -109.152 -13459.2 GPRESSURE: 3304900 415.841 -176.554 35.5355 9.76004 426.706 154.038 -75.6265 265.924 -1428.39 PRESSAVG: 3304900 774 60.5028 80.6947 60.5028 430.124 63.7488 82.2887 56.8742 -1120.98 GPRESSAVG: 3304900 784.65 63.1448 90.5588 58.1881 428.674 65.911 74.3468 60.4629 -1135.93 ENERGY: 3304900 6472.4701 12225.5355 4937.2015 245.1511 -113499.3091 1312.7546 0.8287 0.0000 35174.3056 -53131.0622 308.1754 -88305.3678 -52940.5196 309.4079 -12381.6880 -195.2825 456869.1058 27.7128 25.7968 SMD 3305000 -13.8576 -1.8696 -27.4781 0 0 -67.3599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3305000 -11162.3 123.415 19.2037 123.415 -11402.1 -343.549 14.9725 -352.069 -13332.4 GPRESSURE: 3305000 1050.39 118.844 42.7477 171.119 572.678 15.1279 -25.017 -230.997 -1241.67 PRESSAVG: 3305000 741.483 36.924 63.3727 36.924 476.285 12.5674 68.4502 -7.3567 -1269.77 GPRESSAVG: 3305000 739.575 40.8305 66.8888 38.6373 472.445 11.9614 73.3426 -8.1674 -1260.93 TIMING: 3305000 CPU: 46942.4, 0.0229034/step Wall: 46942.4, 0.0229034/step, 25.1556 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3305000 6350.2334 12292.8312 4927.9285 262.7567 -113891.8599 1707.0068 0.8387 0.0000 35264.2879 -53085.9767 308.9638 -88350.2646 -52892.5321 309.3952 -11965.6173 127.1323 455672.0719 -17.3345 -16.3029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3305000 WRITING COORDINATES TO DCD FILE AT STEP 3305000 WRITING COORDINATES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART VELOCITIES SMD 3305100 -13.8945 -1.98693 -27.3801 0 0 -101.75 PRESSURE: 3305100 -11075.9 -5.62994 116.7 -5.62994 -11666.3 126.156 114.858 124.947 -13304.3 GPRESSURE: 3305100 1055.44 21.1134 105.857 135.572 501.15 -55.2201 196.087 -19.6077 -1028.32 PRESSAVG: 3305100 850.413 38.3705 103.006 38.3705 426.329 23.9218 100.659 19.7699 -1276.77 GPRESSAVG: 3305100 854.575 34.5543 91.4603 36.982 424.863 14.0616 102.884 17.5751 -1266.14 ENERGY: 3305100 6414.9451 12315.1334 4914.8571 247.1769 -113437.2758 1061.3755 0.6731 0.0000 35331.8482 -53151.2665 309.5557 -88483.1147 -52966.0310 309.7358 -12015.5343 176.0900 455054.3361 -0.0078 4.4327 SMD 3305200 -13.4553 -1.90781 -27.2119 0 0 -160.532 PRESSURE: 3305200 -11939.5 67.7619 271.937 67.7619 -12031.4 -183.954 277.242 -194.137 -13504.1 GPRESSURE: 3305200 427.271 32.5444 79.6515 95.8135 106.484 -243.386 121.372 -262.409 -1146.32 PRESSAVG: 3305200 697.737 23.5592 -8.79468 23.5592 457.432 -62.8838 -6.32952 -70.3321 -1052.16 GPRESSAVG: 3305200 699.417 26.7932 -12.6869 26.504 460.567 -71.4733 -2.40566 -59.5978 -1059.12 ENERGY: 3305200 6554.5800 12379.7574 4897.6817 258.1794 -113401.8056 1067.7689 0.5333 0.0000 35096.2046 -53147.1003 307.4911 -88243.3049 -52961.5700 309.5736 -12491.6817 -204.1870 454880.0591 34.3372 33.6223 SMD 3305300 -13.6335 -1.63719 -27.2134 0 0 -160.373 PRESSURE: 3305300 -11332.7 267.143 84.416 267.143 -12222.4 321.275 97.6504 280.017 -13310.5 GPRESSURE: 3305300 866.134 182.223 43.1979 188.273 148.949 257.072 1.24016 204.607 -1086.81 PRESSAVG: 3305300 734.235 156.571 188.905 156.571 395.265 54.0302 190.383 41.2405 -1187.97 GPRESSAVG: 3305300 723.652 149.304 200.171 160.89 395.779 61.6371 170.748 33.9062 -1190.48 ENERGY: 3305300 6548.9700 12421.4495 4943.7831 265.6157 -113455.3869 1114.1232 0.2883 0.0000 35101.6687 -53059.4885 307.5390 -88161.1571 -52876.8185 309.1557 -12288.5118 -23.9102 454686.7778 -19.4891 -23.6826 SMD 3305400 -13.2851 -1.75132 -27.2581 0 0 -145.164 PRESSURE: 3305400 -11250.9 -106.431 -172.809 -106.431 -11793 83.0217 -172.207 71.4706 -13330.2 GPRESSURE: 3305400 869.046 -89.218 -19.6864 -199.207 491.076 -76.1128 74.4591 -37.4298 -975.34 PRESSAVG: 3305400 788.616 93.7354 11.2163 93.7354 438.383 -7.71085 19.219 -33.2405 -1133.99 GPRESSAVG: 3305400 797.148 106.48 3.45302 82.8623 437.978 -2.01227 37.1768 -30.3352 -1132.64 ENERGY: 3305400 6477.9128 12265.4458 4883.8461 237.6542 -113195.0452 1111.8907 0.4905 0.0000 35160.1371 -53057.6679 308.0513 -88217.8050 -52877.5727 310.0020 -12124.6836 128.2609 455028.0943 31.0030 34.1631 SMD 3305500 -13.5837 -1.79941 -27.1961 0 0 -167.073 PRESSURE: 3305500 -10842.6 396.048 209.047 396.048 -11779.5 129.576 213.482 107.332 -12885.5 GPRESSURE: 3305500 1249.75 26.5318 140.692 103.359 324.825 94.4417 12.2224 -19.0985 -827.308 PRESSAVG: 3305500 823.369 5.57171 133.073 5.57171 327.629 -14.4438 138.167 -31.3469 -1281.95 GPRESSAVG: 3305500 813.019 1.90049 126.916 18.717 332.918 -19.0509 126.957 -41.3037 -1281.01 ENERGY: 3305500 6405.9565 12222.7196 4944.7769 236.2336 -113283.9983 1146.9982 1.5242 0.0000 35307.1984 -53018.5910 309.3397 -88325.7894 -52833.7417 309.9287 -11835.8721 249.0885 454924.9823 -43.6492 -45.0259 SMD 3305600 -13.6269 -1.79002 -27.2554 0 0 -146.792 PRESSURE: 3305600 -11542.8 146.306 25.842 146.306 -11392.6 145.4 24.9066 120.865 -13310.9 GPRESSURE: 3305600 685.152 -38.2978 26.8072 -26.5312 533.03 1.85596 -4.73163 -79.1142 -1243.55 PRESSAVG: 3305600 819.685 11.9901 86.5745 11.9901 429.144 -21.37 90.4133 -46.5513 -1307.11 GPRESSAVG: 3305600 825.36 10.1553 98.2535 -6.53017 412.789 -18.2678 90.9863 -49.2481 -1308.9 ENERGY: 3305600 6385.5518 12237.6582 4912.5919 242.7533 -113324.1848 1255.8379 2.2374 0.0000 35238.2647 -53049.2895 308.7358 -88287.5542 -52860.2014 308.9320 -12082.1009 -8.4547 455475.1214 -19.4264 -23.5822 SMD 3305700 -13.7917 -1.88391 -27.332 0 0 -120.54 PRESSURE: 3305700 -11820.8 -287.758 265.842 -287.758 -12135.6 296.786 262.785 288.56 -13447.6 GPRESSURE: 3305700 278.771 -102.908 126.764 -148.706 105.092 129.6 92.8377 -31.6616 -1517.75 PRESSAVG: 3305700 741.637 -78.4477 24.8422 -78.4477 415.623 8.6762 30.3947 -25.6563 -1121.34 GPRESSAVG: 3305700 739.516 -87.1051 21.534 -67.8988 424.592 9.99257 31.3587 -25.1342 -1123.42 ENERGY: 3305700 6455.0391 12224.3712 4906.3170 249.9399 -113427.9390 1179.7730 1.2201 0.0000 35346.6220 -53064.6567 309.6851 -88411.2787 -52876.1191 309.2811 -12468.0061 -377.9630 455959.5419 11.9720 13.5619 SMD 3305800 -13.5399 -1.88963 -27.2394 0 0 -153.063 PRESSURE: 3305800 -11437 235.372 400.234 235.372 -12151.1 169.161 391.465 161.422 -13547.9 GPRESSURE: 3305800 337.252 93.1021 149.851 158.481 221.779 113.483 125.57 -126.088 -1476.79 PRESSAVG: 3305800 842.167 -85.2221 115.632 -85.2221 302.665 33.5747 109.216 27.7661 -1159.65 GPRESSAVG: 3305800 838.765 -64.3835 114.008 -86.5964 313.444 31.0465 113.625 41.2692 -1150.51 ENERGY: 3305800 6514.2033 12196.4493 4894.6473 248.0879 -113401.1012 1217.2596 0.7624 0.0000 35290.2466 -53039.4449 309.1912 -88329.6915 -52847.6467 309.4342 -12378.6790 -305.9196 454363.3865 -4.9402 0.5670 SMD 3305900 -13.6168 -1.96262 -27.542 0 0 -48.2807 PRESSURE: 3305900 -11314.9 241.143 206.727 241.143 -11645.5 -152.556 205.362 -160.709 -13625.1 GPRESSURE: 3305900 792.416 117.861 177.495 25.4687 564.85 -157.099 42.8926 -160.177 -1266.64 PRESSAVG: 3305900 740.934 6.53804 60.198 6.53804 502.138 -63.7719 55.1153 -72.5839 -1138.25 GPRESSAVG: 3305900 747.847 2.19957 60.7164 4.8082 497.564 -65.7595 50.55 -76.0789 -1146.18 ENERGY: 3305900 6523.5442 12172.3142 4957.2547 258.6099 -113735.9638 1395.6321 0.3088 0.0000 35423.3133 -53004.9865 310.3570 -88428.2999 -52824.4952 309.9584 -12195.1775 30.2073 454767.0914 34.9394 33.0781 SMD 3306000 -13.3948 -1.86797 -27.5709 0 0 -38.6064 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3306000 -11496.7 406.149 68.2999 406.149 -12164.8 -347.338 66.7723 -362.15 -13915.6 GPRESSURE: 3306000 545.125 139.465 -91.5164 118.676 73.6857 -135.01 -26.0734 -256.396 -1497.05 PRESSAVG: 3306000 841.584 51.1933 41.2758 51.1933 392.048 -135.48 40.8142 -146.261 -1264.51 GPRESSAVG: 3306000 840.36 42.2324 38.1395 50.7661 394.271 -130.707 44.5881 -140.9 -1261.33 TIMING: 3306000 CPU: 46965.3, 0.0229184/step Wall: 46965.3, 0.0229184/step, 25.1656 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3306000 6502.4054 12331.5492 4995.7675 265.4385 -113211.4213 1001.9418 0.4985 0.0000 35130.5160 -52983.3045 307.7917 -88113.8205 -52797.4440 309.7456 -12525.6954 -292.7470 455182.4616 -10.2913 -8.8995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3306000 WRITING COORDINATES TO DCD FILE AT STEP 3306000 WRITING COORDINATES TO RESTART FILE AT STEP 3306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3306000 FINISHED WRITING RESTART VELOCITIES SMD 3306100 -13.5176 -1.95496 -27.164 0 0 -180.308 PRESSURE: 3306100 -11523 288.864 10.12 288.864 -11729 -24.6621 6.95937 -38.7758 -13062.3 GPRESSURE: 3306100 1073.49 179.098 -147.032 221.564 600.683 -105.443 102.278 -87.131 -830.807 PRESSAVG: 3306100 683.125 115.72 73.8827 115.72 346.339 -130.005 74.293 -146.034 -1106.22 GPRESSAVG: 3306100 691.885 113.709 77.6471 124.92 340.437 -138.539 70.5233 -147.624 -1104.36 ENERGY: 3306100 6417.8635 12347.6445 4996.8888 251.4604 -113812.5508 1480.6957 0.5306 0.0000 35318.1876 -52999.2797 309.4360 -88317.4673 -52809.3889 309.7029 -12104.7427 281.1224 453671.6548 -25.5843 -24.0120 SMD 3306200 -13.6265 -1.93449 -27.0631 0 0 -215.697 PRESSURE: 3306200 -11725.8 -178.184 -85.1136 -178.184 -11758.2 -385.933 -85.3288 -384.023 -13478.2 GPRESSURE: 3306200 733.815 25.0341 -45.8647 -292.822 740.881 -166.589 1.78592 -259.218 -1372.48 PRESSAVG: 3306200 784.62 49.1554 31.907 49.1554 399.601 -88.6875 32.8766 -93.7782 -1171.43 GPRESSAVG: 3306200 777.017 54.5312 33.9752 53.1516 402.089 -88.5569 35.9044 -99.7953 -1173.86 ENERGY: 3306200 6432.2396 12282.1298 4975.8144 241.0904 -113411.1675 1146.6950 0.7612 0.0000 35365.2496 -52967.1876 309.8483 -88332.4371 -52775.9518 309.9456 -12320.7448 34.0734 455561.7327 4.2652 1.7501 SMD 3306300 -13.4332 -2.00436 -27.0764 0 0 -211.417 PRESSURE: 3306300 -11374.8 231.426 -37.5891 231.426 -12096.3 -279.01 -30.6855 -284.147 -12937.7 GPRESSURE: 3306300 1009.23 -31.9221 86.3327 33.8928 316.729 -109.003 56.6353 -126.616 -802.747 PRESSAVG: 3306300 747.467 66.4266 61.3962 66.4266 264.3 5.99184 66.3911 5.63352 -1050.51 GPRESSAVG: 3306300 750.247 56.5477 62.2402 62.9686 269.067 2.0492 62.4612 10.8134 -1058.97 ENERGY: 3306300 6413.6872 12457.8698 4907.0441 240.4334 -113436.2545 1200.9572 0.5124 0.0000 35245.4820 -52970.2684 308.7990 -88215.7503 -52783.8769 309.6078 -12136.2683 174.4053 455233.2301 -12.9128 -13.2194 SMD 3306400 -13.4245 -1.69097 -27.343 0 0 -119.142 PRESSURE: 3306400 -11717.1 488.29 121.827 488.29 -12464.1 6.32011 122.297 0.621871 -13657.3 GPRESSURE: 3306400 728.345 328.733 127.72 -16.2363 209.754 -190.819 -13.3081 -112.925 -1269.55 PRESSAVG: 3306400 781.887 75.9407 67.9811 75.9407 274.965 9.4082 73.2544 1.64737 -961.706 GPRESSAVG: 3306400 780.637 85.0354 63.3474 69.6112 267.468 10.439 83.5795 8.95596 -964.194 ENERGY: 3306400 6486.6386 12384.5945 4944.0951 249.5222 -113125.9681 879.0923 1.2188 0.0000 35219.7323 -52961.0742 308.5734 -88180.8065 -52776.7015 309.3257 -12612.8536 -110.4827 455436.3454 31.7154 27.9704 SMD 3306500 -13.3138 -1.86375 -27.4704 0 0 -75.2606 PRESSURE: 3306500 -11732.9 -16.0266 -227.689 -16.0266 -11998 244.261 -226.219 248.386 -13008.6 GPRESSURE: 3306500 573.425 22.6228 -148.572 -29.0082 386.402 211.402 -100.34 213.808 -1030.38 PRESSAVG: 3306500 856.292 51.3739 14.2854 51.3739 196.368 -76.2198 16.2758 -79.7037 -1143.22 GPRESSAVG: 3306500 850.813 45.2631 15.9623 58.0423 195.269 -71.0872 5.30633 -88.4215 -1141.8 ENERGY: 3306500 6540.0640 12110.0568 4982.1145 261.1123 -113594.0884 1363.8109 0.9311 0.0000 35348.9198 -52987.0790 309.7053 -88335.9988 -52804.9556 309.0940 -12246.5074 -23.5173 453832.8596 -30.1851 -31.9056 SMD 3306600 -13.1254 -1.95486 -27.5423 0 0 -50.6247 PRESSURE: 3306600 -11095.6 66.072 -134.065 66.072 -11718.6 -255.779 -129.382 -241.887 -12734.6 GPRESSURE: 3306600 1244.66 94.2585 -80.9149 151.583 678.89 -86.1079 -88.2358 -180.26 -888.121 PRESSAVG: 3306600 788.754 53.2163 -43.3063 53.2163 253.402 -24.3866 -38.6325 -10.6814 -1130.29 GPRESSAVG: 3306600 796.396 56.1054 -42.8366 42.6149 256.629 -24.9445 -21.6271 -14.6241 -1126.57 ENERGY: 3306600 6495.0249 12269.3494 4990.5948 264.7979 -113650.3024 1133.2747 0.8050 0.0000 35416.0872 -53080.3685 310.2937 -88496.4557 -52890.4049 309.7931 -11849.6100 345.1425 453810.2414 -29.3769 -24.5156 SMD 3306700 -13.0714 -1.63604 -27.4967 0 0 -66.7952 PRESSURE: 3306700 -11925.3 -159.517 -497.199 -159.517 -12372.6 217.683 -497.108 224.392 -13475 GPRESSURE: 3306700 420.405 -217.307 -314.809 -109.021 43.9028 32.9078 -389.268 49.0499 -1644.46 PRESSAVG: 3306700 809.169 -5.02943 -201.963 -5.02943 298.609 -109.635 -200.747 -99.2331 -1032.25 GPRESSAVG: 3306700 810.16 -0.0695495 -208.956 3.89763 306.773 -113.213 -204.771 -99.3097 -1032.53 ENERGY: 3306700 6525.4998 12199.3735 4922.2108 220.2841 -113535.5837 1220.6566 0.5915 0.0000 35366.3946 -53080.5728 309.8584 -88446.9674 -52891.3379 310.0246 -12590.9897 -393.3840 454858.6301 25.1770 28.1327 SMD 3306800 -13.0173 -1.55433 -27.6736 0 0 -5.68165 PRESSURE: 3306800 -11421.5 263.027 -265.271 263.027 -11961.5 -52.5373 -271.883 -42.4287 -13046.5 GPRESSURE: 3306800 839.421 241.897 -91.4331 13.3447 511.615 -26.4913 -112.91 -153.506 -1154.42 PRESSAVG: 3306800 810.233 36.6282 -114.609 36.6282 249.023 24.9886 -118.898 31.1428 -1036.58 GPRESSAVG: 3306800 805.355 29.4665 -108.861 26.8301 241.428 32.0409 -127.181 34.3422 -1036.62 ENERGY: 3306800 6537.9288 12306.6740 4956.4870 262.6504 -113439.5858 1064.0046 1.3007 0.0000 35169.6842 -53140.8561 308.1349 -88310.5403 -52959.3044 309.6942 -12143.1969 65.5383 454714.4763 7.5586 3.3872 SMD 3306900 -13.1344 -1.62663 -27.4736 0 0 -75.5406 PRESSURE: 3306900 -10947.7 32.0388 -114.972 32.0388 -11757.3 -208.559 -114.849 -209.922 -12932.8 GPRESSURE: 3306900 1448.59 232.501 -77.9873 70.5847 640.353 -10.6917 82.8053 -169.757 -860.498 PRESSAVG: 3306900 796.879 -60.462 -262.581 -60.462 322.502 -61.5146 -263.108 -58.3832 -1148.56 GPRESSAVG: 3306900 791.84 -57.2172 -255.266 -47.8884 329.525 -60.0818 -255.467 -55.5744 -1149.53 ENERGY: 3306900 6429.2721 12305.6726 4927.8662 253.2693 -113715.9358 1385.6352 1.4393 0.0000 35203.1286 -53209.6526 308.4279 -88412.7811 -53021.4159 308.4904 -11879.2688 409.4822 454421.3432 -9.7277 -9.3888 SMD 3307000 -13.9469 -1.7596 -27.2522 0 0 -152.797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3307000 -11745.5 -406.884 -320.819 -406.884 -12600.5 -262.521 -295.839 -304.008 -13925.5 GPRESSURE: 3307000 631.006 -95.4574 -207.391 -176.549 -92.0397 -2.67824 -183.354 -149.587 -1530.21 PRESSAVG: 3307000 820.76 -61.2867 -121.558 -61.2867 342.908 -17.0608 -115.114 -24.7473 -1214.93 GPRESSAVG: 3307000 829.765 -54.36 -134.542 -68.722 340.53 -21.4647 -115.115 -20.3837 -1208.53 TIMING: 3307000 CPU: 46988.3, 0.022971/step Wall: 46988.3, 0.022971/step, 25.2171 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3307000 6473.4399 12236.0545 4988.3361 248.1205 -113466.3264 1149.6979 1.2901 0.0000 35260.2655 -53109.1220 308.9285 -88369.3875 -52923.1343 309.8725 -12757.1646 -330.4147 455085.6028 -17.0876 -12.7447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3307000 WRITING COORDINATES TO DCD FILE AT STEP 3307000 WRITING COORDINATES TO RESTART FILE AT STEP 3307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3307000 FINISHED WRITING RESTART VELOCITIES SMD 3307100 -13.8701 -2.29848 -27.0256 0 0 -231.866 PRESSURE: 3307100 -11221.8 -105.468 -354.198 -105.468 -12134.4 -112.826 -348.463 -105.385 -13225.8 GPRESSURE: 3307100 1003.76 -73.3923 67.0689 -56.746 670.41 16.1909 -267.527 45.8154 -658.255 PRESSAVG: 3307100 786.52 -88.9385 -107.978 -88.9385 270.607 -23.0318 -102.649 -16.426 -1066.35 GPRESSAVG: 3307100 783.802 -90.6587 -102.498 -82.2451 264.129 -19.7407 -106.247 -28.5584 -1070.03 ENERGY: 3307100 6465.6867 12279.3296 4947.7362 244.1641 -113369.5679 1294.6393 1.1914 0.0000 35064.5071 -53072.3136 307.2134 -88136.8206 -52882.7708 309.0481 -12194.0102 338.6381 454968.9766 -3.0753 -7.3656 SMD 3307200 -13.5394 -2.19474 -27.1527 0 0 -188.029 PRESSURE: 3307200 -12037.1 -162.813 -61.2271 -162.813 -12442.1 -39.6861 -56.5202 -35.7228 -13572.8 GPRESSURE: 3307200 500.216 -277.32 -34.9218 -106.592 -10.5465 125.547 -102.794 -41.3828 -1177.14 PRESSAVG: 3307200 830.769 -15.4636 -136.895 -15.4636 285.103 -33.1021 -132.073 -25.7428 -1058.95 GPRESSAVG: 3307200 821.593 -20.4204 -138.19 -17.9128 289.567 -30.0242 -127.164 -27.5438 -1059.68 ENERGY: 3307200 6450.1437 12264.0591 4981.7477 265.6100 -113489.4839 1176.0102 1.6496 0.0000 35224.5685 -53125.6950 308.6158 -88350.2635 -52932.5298 308.8421 -12683.9899 -229.1557 454858.9009 18.9750 17.1590 LDB: ============= START OF LOAD BALANCING ============== 47000.5 LDB: ============== END OF LOAD BALANCING =============== 47000.5 SMD 3307300 -13.5744 -1.91418 -26.945 0 0 -260.531 PRESSURE: 3307300 -10902.5 -333.042 -107.266 -333.042 -11623.9 113.45 -112.06 113.091 -12980 GPRESSURE: 3307300 1236 -37.4108 -70.2635 -161.914 548.758 181.508 -100.35 18.8244 -716.545 PRESSAVG: 3307300 777.447 -58.898 -38.9312 -58.898 289.406 -73.9266 -38.0014 -74.039 -1064.98 GPRESSAVG: 3307300 783.086 -58.8484 -51.3502 -56.6935 279.671 -80.9676 -40.7686 -71.0179 -1067.45 ENERGY: 3307300 6330.9474 12230.6069 4938.9342 247.1395 -113756.0901 1445.1387 1.7859 0.0000 35367.3869 -53194.1506 309.8670 -88561.5375 -52996.7816 309.0883 -11835.4746 356.0719 454038.3126 0.6245 -1.5636 LDB: ============= START OF LOAD BALANCING ============== 47002.8 LDB: TIME 47002.8 LOAD: AVG 1.50887 MAX 1.56558 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2269 LDB: TIME 47002.8 LOAD: AVG 1.50887 MAX 1.56558 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2269 LDB: ============== END OF LOAD BALANCING =============== 47002.8 SMD 3307400 -13.6344 -1.67234 -26.9763 0 0 -250.03 PRESSURE: 3307400 -11366.4 -123.991 -116.65 -123.991 -12168.9 -108.01 -97.6012 -140.381 -13172.7 GPRESSURE: 3307400 702.928 35.3886 -54.3074 23.2168 103.029 58.9224 -51.4107 -46.642 -1101.46 PRESSAVG: 3307400 787.579 -133.422 -36.5092 -133.422 266.177 -141.013 -33.8278 -142.434 -990.635 GPRESSAVG: 3307400 790.214 -130.528 -31.2116 -118.832 260.992 -142.52 -39.6427 -133.209 -993.6 ENERGY: 3307400 6374.7240 12138.6107 5017.1316 231.2808 -113725.5806 1260.6859 0.3386 0.0000 35409.7499 -53293.0590 310.2382 -88702.8089 -53099.5522 309.7498 -12236.0183 -98.4998 454243.0200 21.0404 19.2016 SMD 3307500 -13.4849 -1.94802 -26.9258 0 0 -267.909 PRESSURE: 3307500 -11534.5 -152.156 227.972 -152.156 -12469.2 -3.68512 225.832 11.3879 -13603.5 GPRESSURE: 3307500 480.436 -46.9336 275.757 -13.7079 -292.943 -34.045 201.302 -59.7366 -1419.91 PRESSAVG: 3307500 830.996 -70.7781 -108.741 -70.7781 277.014 -155.744 -105.292 -153.728 -1104.77 GPRESSAVG: 3307500 829.549 -76.0639 -106.889 -83.1754 284.695 -143.9 -99.3009 -169.133 -1098.21 ENERGY: 3307500 6450.9902 12246.2516 5012.4254 248.3057 -113278.2210 1071.1432 1.0660 0.0000 35047.8402 -53200.1988 307.0674 -88248.0390 -53011.1708 309.2850 -12535.7139 -410.8057 453847.6146 1.0796 5.3450 SMD 3307600 -13.4996 -1.99611 -27.2201 0 0 -166.006 PRESSURE: 3307600 -11084.7 -243.511 362.028 -243.511 -11543 -351.396 354.94 -342.886 -13095.2 GPRESSURE: 3307600 1096.22 -128.743 433.998 -2.80608 728.72 -277.371 221.401 -297.91 -970.087 PRESSAVG: 3307600 740.456 -94.5991 22.4032 -94.5991 345.453 -100.639 16.682 -89.2279 -1131.88 GPRESSAVG: 3307600 736.092 -91.2914 24.6725 -94.6557 351.768 -106.867 12.7341 -84.8651 -1125.06 ENERGY: 3307600 6457.1651 12162.0233 4952.5444 259.6964 -113493.5594 1321.1492 0.9975 0.0000 35200.9965 -53138.9869 308.4092 -88339.9834 -52951.0299 309.0863 -11907.6301 284.9495 454283.0165 -15.3224 -12.3993 SMD 3307700 -13.3056 -1.67518 -26.8705 0 0 -287.83 PRESSURE: 3307700 -11649.2 -168.26 -227.409 -168.26 -12160.9 -418.782 -226.123 -418.503 -13669.8 GPRESSURE: 3307700 643.454 28.9215 -266.097 -130.389 265.223 -242.627 -176.964 -350.304 -1477.49 PRESSAVG: 3307700 710.914 -109.604 -149.083 -109.604 298.946 -177.066 -147.374 -186.132 -982.422 GPRESSAVG: 3307700 717.137 -112.723 -129.606 -110.021 300.075 -183.87 -152.955 -184.577 -983.848 ENERGY: 3307700 6506.9328 12188.1309 4964.1374 234.7118 -113702.1674 1321.1247 0.3608 0.0000 35331.6189 -53155.1501 309.5537 -88486.7690 -52965.1996 309.4130 -12493.2996 -189.6057 455082.3606 9.1459 11.1215 SMD 3307800 -13.4198 -1.70148 -26.9549 0 0 -258.829 PRESSURE: 3307800 -11759.8 -308.49 128.481 -308.49 -12217.2 -454.458 136.288 -459.635 -13048.2 GPRESSURE: 3307800 764.672 -255.129 40.403 -180.191 304.67 -259.529 -189.53 -237.477 -1093.61 PRESSAVG: 3307800 728.209 -70.996 -25.9057 -70.996 336.065 -226.366 -19.8611 -224.114 -1083.75 GPRESSAVG: 3307800 733.012 -72.5449 -39.6363 -73.6568 329.12 -220.876 -25.1698 -214.772 -1084.77 ENERGY: 3307800 6381.2264 12226.9724 4975.5267 247.0591 -113172.2076 979.2798 0.2620 0.0000 35232.6009 -53129.2804 308.6861 -88361.8813 -52941.9199 309.0238 -12341.7565 -8.0897 455576.1354 -6.4934 -7.5455 SMD 3307900 -13.3471 -1.74875 -26.9644 0 0 -255.881 PRESSURE: 3307900 -11454.6 -16.8658 53.09 -16.8658 -11897 -251.399 51.9607 -253.214 -12720.4 GPRESSURE: 3307900 780.985 22.5874 -217.93 -194.947 308.407 -142.421 -249.643 -222.373 -857.442 PRESSAVG: 3307900 808.946 -177.704 -55.0968 -177.704 217.415 -111.286 -43.8017 -135.86 -955.547 GPRESSAVG: 3307900 800.818 -174.793 -61.9849 -172.591 220.42 -104.605 -45.1165 -141.683 -955.329 ENERGY: 3307900 6444.7840 12395.1168 5012.7083 242.9743 -113569.0439 1281.1603 0.4248 0.0000 35016.5722 -53175.3033 306.7934 -88191.8755 -52993.0932 309.3711 -12024.0063 77.3166 455150.3160 23.6048 21.9695 SMD 3308000 -13.7065 -1.90187 -26.9726 0 0 -253.395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3308000 -11351.2 -57.7481 92.6628 -57.7481 -12202.5 -0.53829 103.476 0.748932 -13232.7 GPRESSURE: 3308000 912.437 25.8357 -110.454 -163.297 -21.6921 -132.083 -94.7769 -41.6549 -924.937 PRESSAVG: 3308000 747.753 13.1476 -108.645 13.1476 415.656 -192.711 -105.411 -194.883 -1205.64 GPRESSAVG: 3308000 743.206 2.89643 -102.452 14.6904 414.792 -197.281 -94.4386 -200.859 -1199.23 TIMING: 3308000 CPU: 47011.2, 0.0229633/step Wall: 47011.2, 0.0229633/step, 25.2022 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3308000 6491.5992 12319.8947 4922.2109 235.9680 -113534.6932 1272.9417 0.8461 0.0000 35063.1451 -53228.0873 307.2015 -88291.2325 -53050.1267 309.2427 -12262.1249 -11.3975 455378.4977 -14.0762 -13.7445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3308000 WRITING COORDINATES TO DCD FILE AT STEP 3308000 WRITING COORDINATES TO RESTART FILE AT STEP 3308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3308000 FINISHED WRITING RESTART VELOCITIES SMD 3308100 -13.8432 -2.05333 -26.6747 0 0 -357.242 PRESSURE: 3308100 -11407 -273.664 144.825 -273.664 -11866.4 -473.281 152.592 -470.731 -12791.5 GPRESSURE: 3308100 1179.03 -152.543 17.8946 -144.147 581.481 -178.321 -171.751 -272.2 -513.022 PRESSAVG: 3308100 763.826 -140.058 8.99179 -140.058 270.954 -127.238 25.9523 -143.112 -938.18 GPRESSAVG: 3308100 760.771 -133.661 8.90686 -152.388 273.572 -135.994 19.7014 -138.404 -941.564 ENERGY: 3308100 6457.8165 12172.3930 4997.8709 241.8556 -113604.6493 1368.8068 0.5697 0.0000 35099.5573 -53265.7796 307.5205 -88365.3369 -53081.6438 308.3193 -12021.6359 415.8292 453859.2148 32.2001 30.9263 SMD 3308200 -14.3084 -2.19722 -26.8951 0 0 -281.01 PRESSURE: 3308200 -11673.2 -459.573 54.6679 -459.573 -12491.8 -501.707 58.1557 -507.904 -13581.6 GPRESSURE: 3308200 641.818 -56.3705 132.252 -161.085 -0.119164 -260.851 123.434 -351.167 -1305.49 PRESSAVG: 3308200 888.59 -114.596 1.68271 -114.596 276.701 -282.003 10.0054 -290.241 -1153.34 GPRESSAVG: 3308200 888.93 -101.186 4.95828 -116.02 275.399 -269.898 23.3809 -279.255 -1155.1 ENERGY: 3308200 6462.7078 12053.1419 4964.7635 239.6142 -113435.0294 990.4297 0.4215 0.0000 35476.4858 -53247.4650 310.8229 -88723.9508 -53055.9775 308.9499 -12582.1872 -221.2630 455271.0168 3.9821 3.0757 SMD 3308300 -13.7817 -1.76579 -26.6569 0 0 -364.108 PRESSURE: 3308300 -10826.2 -503.092 -75.6403 -503.092 -12143.7 -336.291 -59.7651 -371.553 -12769 GPRESSURE: 3308300 1175.32 -178.334 -124.446 -287.575 341.848 -365.746 35.1419 -364.117 -785.814 PRESSAVG: 3308300 762.269 -236.201 41.5145 -236.201 222.597 -103.737 45.2194 -112.99 -1002.9 GPRESSAVG: 3308300 770.156 -247.501 43.6187 -225.879 230.761 -109.027 41.0747 -121.546 -1010.9 ENERGY: 3308300 6526.4669 12148.1756 4967.9920 244.0932 -113755.2546 1438.4033 1.4676 0.0000 35194.1625 -53234.4936 308.3494 -88428.6562 -53052.0820 309.4655 -11912.9840 243.7843 455495.3342 -6.0102 -3.3280 SMD 3308400 -13.2406 -2.10584 -26.6985 0 0 -349.983 PRESSURE: 3308400 -11625.2 -357.25 -135.39 -357.25 -12251.1 -150.693 -133.459 -149.663 -13859.8 GPRESSURE: 3308400 650.183 -282.389 -206.678 -238.22 225.585 -79.2295 85.9254 101.592 -1500.6 PRESSAVG: 3308400 900.111 -134.485 55.2278 -134.485 212.532 -196.733 57.29 -203.903 -1090.61 GPRESSAVG: 3308400 898.206 -129.629 51.9822 -137.032 205.874 -197.413 53.4285 -204.711 -1086.73 ENERGY: 3308400 6531.8454 12159.1941 4976.4690 253.2980 -113627.4187 1216.3556 1.6182 0.0000 35180.7760 -53307.8624 308.2321 -88488.6383 -53119.9318 308.5324 -12578.7090 -208.2780 455365.4244 7.3450 5.7849 SMD 3308500 -13.3513 -2.09954 -27.0771 0 0 -218.81 PRESSURE: 3308500 -11128.4 -3.85844 -118.083 -3.85844 -12412.9 -440.356 -119.6 -443.481 -13234 GPRESSURE: 3308500 1042.62 20.7996 77.9611 -1.48553 67.7819 -273.406 135.157 -293.324 -1071.58 PRESSAVG: 3308500 886.772 -90.5254 23.7507 -90.5254 359.47 -86.6747 24.699 -84.4504 -1149.3 GPRESSAVG: 3308500 887 -102.413 17.2928 -85.6792 356.449 -87.8951 31.6411 -89.6024 -1151.18 ENERGY: 3308500 6390.1029 12113.4434 4998.5581 235.3627 -113466.8098 1205.2188 1.4110 0.0000 35064.1516 -53458.5614 307.2103 -88522.7130 -53267.0433 307.8711 -12258.4452 12.9429 456535.0302 32.3137 30.7576 SMD 3308600 -13.6161 -1.65424 -27.0432 0 0 -230.954 PRESSURE: 3308600 -11068.7 -138.543 -106.345 -138.543 -11862 -257.427 -87.1109 -316.676 -12817.2 GPRESSURE: 3308600 889.298 145.699 90.4959 -6.6421 645.409 12.6102 119.258 -171.72 -892.037 PRESSAVG: 3308600 770.501 -71.1363 74.3164 -71.1363 279.46 -92.0297 77.1321 -110.994 -1128.69 GPRESSAVG: 3308600 770.543 -70.6382 81.6977 -75.8895 285.735 -82.7131 70.3053 -106.948 -1133.82 ENERGY: 3308600 6351.9432 12197.8282 4954.1459 253.8003 -113550.0905 1263.1109 1.0795 0.0000 35105.6847 -53422.4978 307.5742 -88528.1825 -53237.2464 307.1696 -11915.9607 214.2233 456186.2952 -26.2436 -25.8455 SMD 3308700 -13.3354 -2.45986 -26.5458 0 0 -404.104 PRESSURE: 3308700 -11743.6 130.261 134.483 130.261 -12686.7 -249.676 131.713 -249.321 -13292.3 GPRESSURE: 3308700 355.616 246.36 18.7076 124.882 -91.5179 -204.597 268.635 -324.57 -1326.92 PRESSAVG: 3308700 846.079 -85.2785 77.4012 -85.2785 249.7 -138.383 77.6407 -154.402 -1110.84 GPRESSAVG: 3308700 846.249 -75.8756 75.0985 -89.8576 242.577 -154.015 76.4227 -150.605 -1102.86 ENERGY: 3308700 6434.2878 12170.8215 5005.3620 236.4322 -113493.0172 1249.1547 1.0524 0.0000 35030.7596 -53365.1471 306.9177 -88395.9067 -53176.4311 307.3601 -12574.2040 -354.2746 455297.4326 -5.0190 -4.6780 SMD 3308800 -13.4633 -2.23327 -27.0128 0 0 -242.201 PRESSURE: 3308800 -11461.8 -505.88 7.71052 -505.88 -12364.1 -101.282 3.89054 -87.5442 -13045.7 GPRESSURE: 3308800 929.908 -357.414 -37.989 -338.345 154.158 180.438 9.10727 1.21146 -907.25 PRESSAVG: 3308800 801.786 42.4202 4.17439 42.4202 281.979 -200.526 1.63599 -194.029 -1050.61 GPRESSAVG: 3308800 801.452 37.0071 -9.48656 50.1524 283.194 -191.849 8.45016 -187.356 -1054.19 ENERGY: 3308800 6350.6942 12192.2154 4982.1623 244.7556 -113529.7373 1115.1740 1.9835 0.0000 35333.3589 -53309.3935 309.5689 -88642.7524 -53116.3337 308.1591 -12290.5151 58.9384 454985.8658 11.0502 10.1538 SMD 3308900 -13.5853 -1.65952 -27.2719 0 0 -152.557 PRESSURE: 3308900 -11719.9 -535.154 27.2 -535.154 -12410.1 -462.101 41.907 -506.321 -13289.1 GPRESSURE: 3308900 468.117 -365.281 87.5874 -341.974 -133.25 -219.101 176.089 -515.86 -1251.45 PRESSAVG: 3308900 714.475 -44.0563 9.75182 -44.0563 287.692 -215.905 8.75763 -216.37 -908.889 GPRESSAVG: 3308900 722.074 -37.9905 16.3236 -41.78 279.186 -208.067 3.41553 -222.11 -917.045 ENERGY: 3308900 6506.5495 12205.8656 4983.2438 247.3067 -113264.8833 1014.8075 1.0930 0.0000 35085.9676 -53220.0495 307.4014 -88306.0171 -53035.8229 309.7272 -12473.0451 -305.5273 454975.9851 31.0928 28.0715 SMD 3309000 -13.4613 -2.03608 -26.9821 0 0 -253.56 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3309000 -11656.3 -119.982 210.128 -119.982 -11581.5 -149.298 200.634 -152.522 -13166.7 GPRESSURE: 3309000 408.824 131.694 162.783 89.4368 288.559 -40.1476 181.715 -171.401 -969.779 PRESSAVG: 3309000 683.297 -57.548 68.5538 -57.548 279.232 -100.335 66.4414 -106.245 -1020.95 GPRESSAVG: 3309000 677.822 -68.2399 80.8127 -64.8856 273.736 -105.193 71.0237 -104.143 -1009.29 TIMING: 3309000 CPU: 47034.3, 0.0230448/step Wall: 47034.3, 0.0230448/step, 25.2852 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3309000 6386.6184 12221.0161 4971.5356 250.5371 -113234.5691 967.7155 1.8011 0.0000 35197.8946 -53237.4508 308.3821 -88435.3454 -53045.6744 308.6745 -12134.8338 -90.7988 454702.7592 -19.4741 -19.2432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3309000 WRITING COORDINATES TO DCD FILE AT STEP 3309000 WRITING COORDINATES TO RESTART FILE AT STEP 3309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3309000 FINISHED WRITING RESTART VELOCITIES SMD 3309100 -14.0402 -1.92936 -26.7735 0 0 -326.364 PRESSURE: 3309100 -11920.1 -415.866 -203.926 -415.866 -11902.6 -128.692 -185.581 -167.222 -13223.5 GPRESSURE: 3309100 447.727 -125.69 -132.358 -132.474 232.026 -70.08 -6.12899 17.7123 -980.857 PRESSAVG: 3309100 656.241 -105.649 -55.6836 -105.649 345.107 -147.77 -58.7009 -159.756 -954.562 GPRESSAVG: 3309100 650.121 -105.042 -57.1172 -94.8407 347.843 -143.734 -64.3237 -151.323 -948.184 ENERGY: 3309100 6379.8254 12144.4799 4981.0324 241.5484 -113658.0488 1225.2208 0.4123 0.0000 35351.2036 -53334.3261 309.7253 -88685.5296 -53137.6386 308.5852 -12348.7337 -100.3680 454740.7614 15.5953 16.5933 SMD 3309200 -13.8451 -1.93765 -26.62 0 0 -380.04 PRESSURE: 3309200 -11893.3 -144.392 84.1403 -144.392 -12089.8 -42.0531 84.7825 -40.2949 -13164.1 GPRESSURE: 3309200 499.385 -165.743 132.525 52.4572 193.852 173.531 58.8844 -149.184 -1099.99 PRESSAVG: 3309200 651.886 -72.4851 -32.3773 -72.4851 324.006 -13.6318 -27.2981 -26.7887 -1064.21 GPRESSAVG: 3309200 663.365 -67.3614 -29.257 -78.0859 335.023 -15.1737 -31.3876 -20.2678 -1075.91 ENERGY: 3309200 6422.5178 12300.3138 4931.8314 239.7117 -113544.5085 1121.1809 0.2832 0.0000 35162.7044 -53365.9653 308.0737 -88528.6698 -53177.3674 309.4045 -12382.3705 -135.5852 455211.6356 -29.4403 -25.8395 SMD 3309300 -14.1449 -2.1405 -26.8623 0 0 -296.215 PRESSURE: 3309300 -11399.1 -443.671 -92.7374 -443.671 -11562.2 -174.727 -100.816 -174.367 -12670.7 GPRESSURE: 3309300 1247.8 -265.722 28.2378 -126.377 632.51 -97.7407 -118.15 -80.4351 -403.566 PRESSAVG: 3309300 720.065 -101.387 -1.69105 -101.387 383.452 -7.68641 -4.09062 -10.925 -1100.01 GPRESSAVG: 3309300 721.398 -96.4303 -14.1322 -103.823 377.972 -9.61997 -2.57046 -35.3014 -1094.7 ENERGY: 3309300 6467.0349 12146.6402 4949.4651 244.7721 -113813.7980 1611.3025 1.9589 0.0000 35193.7416 -53198.8828 308.3457 -88392.6244 -53014.2522 308.8432 -11877.3532 492.2474 453947.1585 1.1687 1.5553 SMD 3309400 -13.9495 -2.44271 -26.9707 0 0 -258.901 PRESSURE: 3309400 -12070.6 -430.766 -31.2511 -430.766 -11922.7 -280.496 -37.6924 -288.043 -13278.9 GPRESSURE: 3309400 529.854 -120.419 -199.075 -81.7483 157.199 -179.664 -49.1717 -32.4492 -1210.71 PRESSAVG: 3309400 669.155 -267.587 7.84148 -267.587 368.39 -77.7382 -1.01665 -79.8858 -1035.55 GPRESSAVG: 3309400 668.536 -267.622 19.5191 -265.329 374.982 -77.2617 4.1143 -76.7411 -1037.62 ENERGY: 3309400 6508.1480 12175.9578 4948.9367 243.2246 -113563.3674 1241.8526 0.8417 0.0000 35230.5774 -53213.8287 308.6684 -88444.4061 -53034.4775 308.7649 -12424.0671 -174.5533 455434.1016 0.6660 1.9645 SMD 3309500 -14.2284 -1.99829 -27.0123 0 0 -244.797 PRESSURE: 3309500 -11390.6 -396.301 210.122 -396.301 -11715 -40.6841 217.916 -79.5272 -12800.1 GPRESSURE: 3309500 1237 -193.177 119.354 -365.776 704.844 -154.781 171.229 63.8537 -500.26 PRESSAVG: 3309500 749.279 -96.4954 82.3334 -96.4954 419.077 -74.4688 80.9302 -90.4544 -1135.5 GPRESSAVG: 3309500 747.647 -101.141 66.334 -96.6214 421.399 -85.7685 88.932 -81.3529 -1138.03 ENERGY: 3309500 6551.9323 12217.2488 4985.8977 245.4646 -113892.0607 1535.6314 0.8147 0.0000 35059.4312 -53295.6400 307.1689 -88355.0713 -53117.1564 309.4291 -11968.5725 480.5276 454440.6133 10.9512 10.3376 SMD 3309600 -13.9897 -2.4648 -26.837 0 0 -306.053 PRESSURE: 3309600 -12537.9 -175.825 28.1961 -175.825 -12410.2 41.8665 15.8764 40.4598 -13444.7 GPRESSURE: 3309600 76.0934 -151.616 162.706 -207.753 -85.8963 -151.158 73.6357 -100.177 -1230.57 PRESSAVG: 3309600 685.429 -123.865 96.6982 -123.865 337.635 -56.9858 84.8768 -62.3379 -1063.44 GPRESSAVG: 3309600 675.573 -117.261 107.011 -122.832 335.186 -46.5043 75.0454 -74.0962 -1065.34 ENERGY: 3309600 6405.3281 12327.9976 4937.4717 249.7578 -113445.1242 1050.7325 1.0801 0.0000 35164.8919 -53307.8644 308.0929 -88472.7563 -53118.7958 308.4902 -12797.6104 -413.4567 456086.1019 -13.4597 -18.1938 SMD 3309700 -14.0782 -2.24391 -26.8768 0 0 -292.575 PRESSURE: 3309700 -12062.4 130.748 44.2392 130.748 -12409.6 -303.645 35.9065 -296.937 -13473.8 GPRESSURE: 3309700 296.281 49.4661 9.68385 152.388 -11.8604 -223.695 62.3677 -223.871 -1221.67 PRESSAVG: 3309700 796.38 8.15851 49.4963 8.15851 230.349 -98.378 40.5647 -95.4732 -1036.79 GPRESSAVG: 3309700 795.985 4.99477 39.9126 4.15423 228.426 -98.4246 53.2031 -87.2642 -1032.9 ENERGY: 3309700 6360.2778 12357.4560 4970.7935 237.3863 -113777.2688 1359.5960 0.8808 0.0000 35272.5439 -53218.3347 309.0361 -88490.8785 -53027.4574 308.7955 -12648.5998 -312.4171 454808.4955 -3.3525 -2.8312 SMD 3309800 -14.2344 -1.9653 -27.473 0 0 -85.8212 PRESSURE: 3309800 -11562.2 -280.965 263.158 -280.965 -12671.4 -209.481 275.376 -243.522 -13301.6 GPRESSURE: 3309800 788.366 -109.79 95.297 -48.0268 209.773 -35.3065 83.8966 -249.449 -1086.88 PRESSAVG: 3309800 801.661 -97.1424 188.508 -97.1424 257.641 -121.114 193.898 -138.649 -1118.91 GPRESSAVG: 3309800 809.694 -102.047 185.636 -95.3391 266.359 -130.97 183.304 -140.893 -1118.4 ENERGY: 3309800 6411.7177 12221.4202 4981.5985 254.3959 -113581.9129 1211.5656 0.4939 0.0000 35224.1841 -53276.5370 308.6124 -88500.7211 -53089.7992 308.7355 -12511.7440 -29.5817 454535.6419 -19.8698 -14.1144 SMD 3309900 -13.6338 -1.92499 -27.2565 0 0 -161.381 PRESSURE: 3309900 -11439.6 -358.786 234.693 -358.786 -12660.3 -648.448 233.028 -643.972 -13478.9 GPRESSURE: 3309900 682.193 -418.776 241.645 -277.922 -198.287 -146.062 201.784 -257.865 -1432.25 PRESSAVG: 3309900 804.11 -178.231 206.431 -178.231 293.278 -254.592 206.362 -257.71 -1145.02 GPRESSAVG: 3309900 798.106 -178.977 203.014 -180.066 287.119 -243.037 199.26 -254.517 -1142.99 ENERGY: 3309900 6542.7077 12311.3521 4955.5371 244.9309 -113601.8263 1212.4470 0.4257 0.0000 35104.1106 -53230.3152 307.5604 -88334.4258 -53047.9639 308.6476 -12526.2850 -316.1159 455418.4593 -15.8774 -19.2538 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3310000 -13.5253 -1.94387 -27.13 0 0 -205.649 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3310000 -11463.7 -129.485 212.418 -129.485 -12003.5 -419.287 209.406 -419.283 -13293.6 GPRESSURE: 3310000 1011.68 -193.366 87.7165 -72.6957 600.935 -274.453 199.829 -246.356 -1279.58 PRESSAVG: 3310000 749.432 -107.082 112.261 -107.082 390.642 -212.37 109.492 -208.206 -1059.19 GPRESSAVG: 3310000 755.356 -110.311 117.406 -100.458 381.193 -213.699 118.418 -207.282 -1051.9 TIMING: 3310000 CPU: 47057.3, 0.0229793/step Wall: 47057.3, 0.0229793/step, 25.207 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310000 6453.4578 12317.7836 5012.2143 233.8158 -113689.7243 1248.2167 0.5596 0.0000 35206.7703 -53216.9061 308.4598 -88423.6765 -53032.0301 309.2641 -12253.5980 111.0141 454562.7861 26.9618 28.2166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3310000 WRITING COORDINATES TO DCD FILE AT STEP 3310000 WRITING COORDINATES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART VELOCITIES SMD 3310100 -13.7273 -2.38179 -27.3285 0 0 -137.033 PRESSURE: 3310100 -11168.5 -482.327 502.854 -482.327 -11701.9 -325.638 490.824 -324.509 -13452.4 GPRESSURE: 3310100 1288.14 -325.591 320.811 -172.891 705.548 -236.249 397.162 -208.995 -1041.21 PRESSAVG: 3310100 809.852 -135.603 231.899 -135.603 371.375 -221.109 223.689 -222.753 -1233.62 GPRESSAVG: 3310100 811.538 -118.764 232.851 -140.415 378.441 -233.582 218.443 -235.037 -1235.67 ENERGY: 3310100 6410.8685 12315.5006 4985.5844 270.4490 -114076.3377 1558.0614 1.3500 0.0000 35266.7474 -53267.7765 308.9853 -88534.5238 -53087.4290 308.8990 -12107.6047 317.4929 454086.0177 -17.4642 -15.2310 SMD 3310200 -13.9855 -2.27137 -27.1077 0 0 -214.103 PRESSURE: 3310200 -11821.1 -333.991 309.847 -333.991 -12056.7 -506.148 306.769 -507.361 -13212.6 GPRESSURE: 3310200 595.162 -294 154.423 -186.471 280.28 -222.712 171.898 -235.43 -1081.67 PRESSAVG: 3310200 809.4 -143.859 115.895 -143.859 463.02 -152.819 108.884 -155.006 -1245.08 GPRESSAVG: 3310200 802.014 -155.171 120.012 -132.573 457.415 -141.635 109.289 -151.013 -1248.84 ENERGY: 3310200 6421.8642 12171.9017 4917.6307 252.8423 -113527.1262 1137.9364 0.1868 0.0000 35215.2267 -53409.5374 308.5339 -88624.7642 -53218.4882 308.9622 -12363.4690 -68.7442 454907.9047 9.1136 3.5313 SMD 3310300 -13.7812 -1.66688 -27.0425 0 0 -237.091 PRESSURE: 3310300 -11596 -53.1004 150.883 -53.1004 -11516.7 -246.408 166.974 -269.502 -13317.6 GPRESSURE: 3310300 901.815 -77.3795 33.5459 -223.104 695.772 -180.609 137.889 -190.401 -945.29 PRESSAVG: 3310300 744.073 -141.679 40.4497 -141.679 374.73 -89.7081 49.0929 -98.9617 -1102.5 GPRESSAVG: 3310300 746.675 -142.037 47.29 -154.413 380.554 -94.589 55.3628 -99.9436 -1101.92 ENERGY: 3310300 6393.0628 12237.4521 4928.5454 251.8887 -113696.1609 1393.8841 0.5534 0.0000 35100.6310 -53390.1434 307.5299 -88490.7744 -53200.8905 308.5253 -12143.4433 217.4322 453860.9503 5.4362 8.4349 SMD 3310400 -13.6274 -1.96491 -27.3239 0 0 -139.695 PRESSURE: 3310400 -11549.2 -91.5304 82.6797 -91.5304 -12004.6 -351.874 72.3374 -343.881 -13907.5 GPRESSURE: 3310400 827.163 -20.2652 121.334 27.6834 137.773 -446.144 98.1349 -279.425 -1469.75 PRESSAVG: 3310400 701.913 -100.061 67.6385 -100.061 398.009 -84.0339 65.3056 -76.222 -1058.08 GPRESSAVG: 3310400 701.449 -98.8268 65.2536 -96.7577 394.146 -84.6134 60.0359 -73.3607 -1055.04 ENERGY: 3310400 6408.6191 12271.2730 4951.1088 256.4220 -113389.0068 1137.7261 1.2231 0.0000 34985.8627 -53376.7721 306.5244 -88362.6348 -53186.8223 308.4881 -12487.0924 -168.2714 454204.6797 13.9482 13.5174 SMD 3310500 -13.8283 -1.76558 -27.2307 0 0 -172.428 PRESSURE: 3310500 -11529.3 -451.251 27.1671 -451.251 -11925 -146.495 26.3784 -152.216 -13493.8 GPRESSURE: 3310500 697.315 -424.071 -228.977 -184.686 539.504 -189.027 -11.9427 -148.392 -1121.92 PRESSAVG: 3310500 711.832 -87.1945 -6.71005 -87.1945 354.444 -181.365 -14.6406 -181.612 -1025.05 GPRESSAVG: 3310500 713.255 -90.7784 -0.269601 -91.0925 350.178 -183.993 -24.0731 -179.371 -1027.29 ENERGY: 3310500 6477.2190 12236.2378 4939.0697 266.7635 -113547.4499 1194.9776 0.8401 0.0000 35063.3392 -53369.0031 307.2032 -88432.3423 -53181.4050 308.5669 -12316.0096 38.2984 454102.1960 13.7413 12.0467 SMD 3310600 -13.9686 -1.80098 -27.1698 0 0 -193.899 PRESSURE: 3310600 -11359.7 -412.305 -92.1065 -412.305 -12073.5 -278.826 -90.4757 -292.31 -13183.4 GPRESSURE: 3310600 766.703 -170.257 -103.669 -297.97 358.851 -146.792 -150.695 -84.8371 -912.757 PRESSAVG: 3310600 666.814 -60.1428 -18.0748 -60.1428 308.66 -146.199 -8.89294 -168.98 -970.722 GPRESSAVG: 3310600 665.635 -52.2458 -22.8505 -53.534 312.198 -134.513 4.16153 -174.745 -970.899 ENERGY: 3310600 6367.0686 12108.3831 4947.1180 229.6425 -113554.0255 1240.7541 1.0643 0.0000 35352.5837 -53307.4113 309.7374 -88659.9950 -53115.3697 308.0254 -12205.5676 70.9322 454406.2210 1.5842 2.3114 SMD 3310700 -13.8695 -2.16394 -27.1393 0 0 -204.869 PRESSURE: 3310700 -11269.2 -31.5115 -262.449 -31.5115 -11986.4 -313.587 -269.518 -323.102 -13320.9 GPRESSURE: 3310700 667.261 46.6355 53.5684 121.254 36.1174 -110.624 -252.105 -273.731 -1214.2 PRESSAVG: 3310700 663.412 13.8495 -84.0454 13.8495 410.548 -138.624 -88.571 -142.691 -1033.17 GPRESSAVG: 3310700 662.756 9.48722 -83.4296 5.88574 414.058 -149.425 -91.1248 -127.025 -1043.39 ENERGY: 3310700 6482.0317 12254.0543 4983.7260 249.5837 -113592.0552 1144.1044 1.5522 0.0000 35247.6295 -53229.3734 308.8178 -88477.0029 -53046.0143 308.9278 -12192.1514 -170.2741 453502.3760 13.5968 11.1415 SMD 3310800 -14.0301 -2.09016 -27.2468 0 0 -167.861 PRESSURE: 3310800 -11446.9 -197.732 -408.7 -197.732 -11163.7 74.5845 -407.149 72.143 -12686.5 GPRESSURE: 3310800 852.54 -137.738 -230.005 -67.0775 793.94 36.3122 -20.3026 -17.9145 -548.257 PRESSAVG: 3310800 742.806 -11.6091 -95.1652 -11.6091 471.456 -85.9053 -95.9491 -92.7026 -1125.49 GPRESSAVG: 3310800 746.291 -7.21854 -97.4952 -11.2202 468.981 -82.3144 -96.6425 -102.833 -1118.53 ENERGY: 3310800 6428.3805 12165.5950 4994.2820 229.4559 -113767.9910 1351.9474 0.8167 0.0000 35369.3947 -53228.1187 309.8846 -88597.5135 -53038.1301 308.9943 -11765.6971 366.0744 454301.2626 29.5909 32.2476 SMD 3310900 -13.7194 -2.09256 -27.6887 0 0 -14.6873 PRESSURE: 3310900 -11665.2 -125.573 -453.385 -125.573 -11377.8 176.511 -456.02 164.539 -14177 GPRESSURE: 3310900 458.161 -235.061 -253.937 -113.279 415.611 157.498 -87.1763 -110.119 -1650.18 PRESSAVG: 3310900 605.829 70.4347 -121.222 70.4347 441.521 -80.2712 -123.55 -86.8614 -1204.82 GPRESSAVG: 3310900 603.101 63.8252 -121.647 59.1354 448.718 -77.9203 -117.607 -81.5273 -1199.05 ENERGY: 3310900 6465.1271 12233.6339 5029.3283 236.2365 -113231.8656 988.4896 0.8395 0.0000 35132.2315 -53145.9791 307.8068 -88278.2106 -52958.7288 308.7903 -12406.6531 -258.8019 454518.8028 -52.4911 -49.0765 SMD 3311000 -14.1848 -1.99723 -27.4815 0 0 -87.011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3311000 -12072.6 -119.593 -115.88 -119.593 -11829.4 238.367 -119.634 215.174 -13325.5 GPRESSURE: 3311000 510.596 8.69849 -31.7522 -64.3551 413.178 196.477 -29.9622 -64.7321 -1033.42 PRESSAVG: 3311000 759.979 26.4775 -96.4154 26.4775 570.431 14.2846 -99.0466 -4.96029 -1172.75 GPRESSAVG: 3311000 765.54 29.8913 -92.6589 36.6477 569.49 8.85897 -98.4672 -8.65487 -1171.06 TIMING: 3311000 CPU: 47080.2, 0.0229878/step Wall: 47080.2, 0.0229878/step, 25.21 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3311000 6449.5001 12314.0885 5016.8357 237.3898 -113637.3012 1156.8783 0.9072 0.0000 35403.4654 -53058.2363 310.1831 -88461.7017 -52871.3792 309.7212 -12409.1734 -36.5499 453523.3341 52.5530 54.6575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3311000 WRITING COORDINATES TO DCD FILE AT STEP 3311000 WRITING COORDINATES TO RESTART FILE AT STEP 3311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3311000 FINISHED WRITING RESTART VELOCITIES SMD 3311100 -13.9544 -2.18444 -27.2453 0 0 -169.412 PRESSURE: 3311100 -11944.9 53.0252 100.128 53.0252 -11560.7 -452.5 98.2969 -461.882 -13389.3 GPRESSURE: 3311100 793.769 -35.5255 -10.1925 -105.103 564.756 -221.55 143.23 -416.476 -1083 PRESSAVG: 3311100 621.046 0.139961 -99.597 0.139961 522.085 45.5103 -101.178 31.6336 -1112.63 GPRESSAVG: 3311100 623.682 -2.12432 -99.3695 12.7415 525.405 53.8883 -105.339 25.3991 -1112.49 ENERGY: 3311100 6398.0008 12425.1845 4951.3929 261.9523 -113464.0106 1131.1941 0.6027 0.0000 35150.3706 -53145.3127 307.9657 -88295.6832 -52961.0681 309.4812 -12298.3003 91.8410 452908.2734 10.1668 12.1980 SMD 3311200 -13.8455 -2.57413 -27.4868 0 0 -85.8674 PRESSURE: 3311200 -11710.7 -165.245 162.124 -165.245 -11738.6 -22.8449 162.675 -22.3357 -13068.4 GPRESSURE: 3311200 968.787 -114.092 170.529 -242.498 925.621 161.139 153.999 2.64001 -764.554 PRESSAVG: 3311200 576.36 1.63565 42.9413 1.63565 562.93 33.8813 43.0937 31.7236 -1126.71 GPRESSAVG: 3311200 572.638 7.91662 35.9945 -10.1296 556.533 30.4148 33.6772 30.6198 -1132.56 ENERGY: 3311200 6483.5648 12182.1706 5028.7896 239.4777 -113452.1402 1179.4644 0.9324 0.0000 35095.9027 -53241.8380 307.4885 -88337.7407 -53059.9842 309.0161 -12172.5879 376.6179 453621.0457 4.1933 -1.1299 LDB: ============= START OF LOAD BALANCING ============== 47092.5 LDB: ============== END OF LOAD BALANCING =============== 47092.5 SMD 3311300 -14.1155 -2.21734 -27.6743 0 0 -21.1037 PRESSURE: 3311300 -12364.1 -81.1475 77.008 -81.1475 -11783.1 -114.49 74.509 -121.773 -13407.6 GPRESSURE: 3311300 315.096 -127.503 51.8274 46.5712 425.992 -29.5208 -182.414 -84.3611 -1042.41 PRESSAVG: 3311300 605.262 76.2709 87.9758 76.2709 548.685 13.5574 86.2393 9.215 -1105.49 GPRESSAVG: 3311300 600.347 67.4723 87.7439 70.4969 540.12 15.2652 97.8233 8.6236 -1106.91 ENERGY: 3311300 6546.1241 12256.3852 5031.5702 254.2399 -113569.7935 1007.9595 0.7420 0.0000 35227.6864 -53245.0862 308.6431 -88472.7726 -53065.7378 308.6001 -12518.3035 -100.4417 454069.2815 16.1515 11.1858 LDB: ============= START OF LOAD BALANCING ============== 47094.7 LDB: TIME 47094.7 LOAD: AVG 1.50883 MAX 1.53186 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22452 LDB: TIME 47094.7 LOAD: AVG 1.50883 MAX 1.53186 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22452 LDB: ============== END OF LOAD BALANCING =============== 47094.8 SMD 3311400 -13.7006 -2.32156 -27.1647 0 0 -198.478 PRESSURE: 3311400 -12208.8 -290.993 -28.7982 -290.993 -12021.1 301.773 -29.9269 282.654 -13908.2 GPRESSURE: 3311400 396.068 -105.863 -223.286 -196.916 75.4321 291.513 12.6937 253.237 -1634.03 PRESSAVG: 3311400 663.246 13.7159 -61.2362 13.7159 450.534 -28.6108 -64.4291 -40.4622 -1219.63 GPRESSAVG: 3311400 666.887 27.5256 -65.5675 18.4837 450.919 -22.4467 -68.2574 -39.5767 -1219.86 ENERGY: 3311400 6432.5958 12256.5513 5015.7519 262.1742 -113661.0336 1177.1227 2.4393 0.0000 35261.9116 -53252.4868 308.9429 -88514.3984 -53065.4181 309.5879 -12712.7268 -387.5094 453916.4609 -35.2832 -34.0193 SMD 3311500 -13.8586 -2.13477 -27.5532 0 0 -63.8564 PRESSURE: 3311500 -11449.9 161.787 -276.351 161.787 -11583.7 -101.233 -274.66 -112.067 -13595.4 GPRESSURE: 3311500 813.426 139.679 -239.978 196.075 380.958 -5.44703 -228.905 -189.606 -1335.99 PRESSAVG: 3311500 715.916 -24.2811 -4.66676 -24.2811 528.073 -11.8785 -5.81231 -30.3092 -1184.04 GPRESSAVG: 3311500 714.471 -23.7631 -4.5638 -20.1389 523.705 -33.175 3.71967 -24.9497 -1182.31 ENERGY: 3311500 6312.7640 12378.4463 5028.9745 261.4550 -113461.2983 1133.5118 1.7314 0.0000 35096.0686 -53248.3468 307.4899 -88344.4154 -53056.2899 309.1164 -12209.6856 -47.2010 455409.5592 19.9837 18.6219 SMD 3311600 -14.1958 -2.03779 -27.8328 0 -0 32.927 PRESSURE: 3311600 -11201.6 262.845 -384.687 262.845 -11583.1 -23.4211 -380.405 -28.5739 -13371 GPRESSURE: 3311600 950.397 268.976 -34.1257 -16.1242 498.482 -66.038 -18.7827 -74.1127 -1326.38 PRESSAVG: 3311600 659.042 38.819 17.9771 38.819 450.392 -70.208 31.3794 -93.243 -1120.79 GPRESSAVG: 3311600 654.57 34.7703 24.9941 30.4701 449.024 -59.5338 22.4382 -85.9155 -1124.81 ENERGY: 3311600 6539.4685 12253.0336 4942.5558 238.4213 -113663.4715 1234.3375 1.3681 0.0000 35243.9265 -53210.3603 308.7854 -88454.2868 -53026.4842 308.0727 -12051.8959 40.8331 454872.3268 -3.7866 -7.0731 SMD 3311700 -14.2859 -2.40451 -27.3341 0 0 -140.655 PRESSURE: 3311700 -11285.6 31.3406 56.8503 31.3406 -11942.9 -89.3787 52.2978 -83.041 -13183.7 GPRESSURE: 3311700 815.42 67.1706 292.06 22.2549 94.9785 -116.293 264.202 30.3049 -1327.81 PRESSAVG: 3311700 716.633 46.727 -48.3222 46.727 507.861 -59.2019 -49.6478 -58.4913 -1223.37 GPRESSAVG: 3311700 723.652 32.5413 -51.9087 57.2709 514.091 -63.305 -37.5706 -73.666 -1214.78 ENERGY: 3311700 6422.0672 12335.6443 4933.1495 241.0817 -113684.8886 1183.9687 1.8006 0.0000 35365.8796 -53201.2969 309.8538 -88567.1764 -53012.1199 309.3033 -12137.4100 -139.1389 454982.9480 0.3736 7.6540 SMD 3311800 -14.1081 -1.95013 -27.4453 0 0 -102.373 PRESSURE: 3311800 -11353.1 25.2275 21.5856 25.2275 -11741.6 -176.385 26.4311 -188.48 -13123 GPRESSURE: 3311800 1131.86 140.187 58.2798 -125.585 351.338 -200.052 153.074 30.1591 -951.471 PRESSAVG: 3311800 780.121 -63.3006 17.5623 -63.3006 433.848 28.7365 12.7349 35.5137 -1244.66 GPRESSAVG: 3311800 786.997 -49.3624 20.171 -59.8154 440.39 33.2885 -1.24013 42.7655 -1248.56 ENERGY: 3311800 6412.0765 12302.5052 4977.2773 256.7152 -113441.2070 1224.8771 2.0402 0.0000 35077.1093 -53188.6063 307.3238 -88265.7156 -52997.9732 309.2147 -12072.5459 177.2430 453918.1641 -10.2304 -7.0573 SMD 3311900 -14.0536 -1.99678 -27.6166 0 0 -43.2176 PRESSURE: 3311900 -12148.1 -21.146 -98.9089 -21.146 -11648.7 -149.88 -98.3899 -148.176 -13912.4 GPRESSURE: 3311900 515.471 -31.6486 -102.259 -62.8551 432.674 -197.658 143.573 -419.112 -1548.27 PRESSAVG: 3311900 725.067 -61.1846 -48.2308 -61.1846 452.102 -171.886 -44.6298 -180.529 -1209.12 GPRESSAVG: 3311900 715.662 -51.8434 -53.9152 -69.2586 448.408 -155.508 -49.3013 -184.875 -1200.68 ENERGY: 3311900 6504.6598 12161.7889 5014.1774 244.7844 -113279.4045 1057.5545 1.2131 0.0000 35009.5666 -53285.6598 306.7320 -88295.2265 -53099.0850 308.2759 -12569.7469 -200.0401 453408.0051 -10.6508 -12.2024 SMD 3312000 -14.0774 -2.46799 -27.5616 0 0 -62.6837 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3312000 -11708.6 10.6365 350.516 10.6365 -12039 -250.398 351.827 -250.964 -12876.9 GPRESSURE: 3312000 873.804 99.3388 327.453 -1.72868 279.163 -185.631 278.784 -244.925 -770.173 PRESSAVG: 3312000 744.335 54.1916 -29.4866 54.1916 456.362 -16.0177 -14.3346 -37.8341 -1147.54 GPRESSAVG: 3312000 749.417 36.5422 -32.9674 56.2528 457.844 -25.9269 -4.26391 -27.7458 -1153.64 TIMING: 3312000 CPU: 47103.2, 0.0229418/step Wall: 47103.2, 0.0229418/step, 25.1531 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3312000 6423.5717 12307.0102 5011.7869 258.4987 -113589.8021 1156.5185 0.5995 0.0000 35177.9993 -53253.8173 308.2078 -88431.8166 -53069.9302 308.5905 -12208.1736 127.5980 453531.9315 17.7187 17.8742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3312000 WRITING COORDINATES TO DCD FILE AT STEP 3312000 WRITING COORDINATES TO RESTART FILE AT STEP 3312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3312000 FINISHED WRITING RESTART VELOCITIES SMD 3312100 -14.0889 -2.67226 -27.4811 0 0 -90.9964 PRESSURE: 3312100 -11550.5 -107.134 558.072 -107.134 -12001.8 -96.0626 550.759 -106.833 -13466.9 GPRESSURE: 3312100 830.961 44.1817 249.162 52.3992 569.365 -131.531 359.503 -173.162 -1205.13 PRESSAVG: 3312100 645.763 -40.5535 29.5086 -40.5535 422.474 -96.6436 27.1333 -105.455 -1039.3 GPRESSAVG: 3312100 650.658 -30.1848 39.018 -46.8557 425.42 -102.333 23.9501 -114.431 -1044.98 ENERGY: 3312100 6391.7055 12140.2234 4953.8638 227.2261 -113704.8123 1230.9185 1.0448 0.0000 35403.1721 -53356.6582 310.1806 -88759.8303 -53169.3235 309.3904 -12339.7218 65.0645 453422.8740 9.6472 10.3650 SMD 3312200 -14.3007 -2.03673 -28.0772 0 -0 115.765 PRESSURE: 3312200 -11462.5 -363.703 46.5588 -363.703 -12139.7 -322.867 67.7517 -374.48 -13141 GPRESSURE: 3312200 757.998 -281.294 -114.887 -162.115 414.648 -159.094 158.291 -421.39 -1033.45 PRESSAVG: 3312200 736.627 -88.0474 99.2591 -88.0474 388.799 23.9552 102.176 -0.820954 -1163.49 GPRESSAVG: 3312200 720.101 -92.9096 94.6126 -78.9135 391.037 24.0684 91.7972 3.02978 -1167.19 ENERGY: 3312200 6464.7048 12176.3248 4954.4763 236.5741 -113544.8707 1203.0578 1.1820 0.0000 35205.7805 -53302.7703 308.4512 -88508.5508 -53122.1344 308.9639 -12247.7060 46.3997 454519.4428 -12.6868 -18.6850 SMD 3312300 -14.552 -2.65608 -27.8679 0 -0 42.694 PRESSURE: 3312300 -12338.3 138.288 11.9862 138.288 -12125.7 -263.465 7.99674 -265.666 -13329.3 GPRESSURE: 3312300 104.112 199.492 125.372 186.302 296.84 -124.11 106.018 -178.842 -1195.19 PRESSAVG: 3312300 697.414 -14.181 -95.5107 -14.181 404.125 -31.7048 -92.1945 -44.7211 -1134.87 GPRESSAVG: 3312300 704.573 -11.3469 -86.7392 -17.7422 399.826 -32.6657 -86.4544 -50.052 -1136.91 ENERGY: 3312300 6444.0739 12313.9058 4983.4574 238.8599 -113551.1849 1181.3171 1.9555 0.0000 35146.7764 -53240.8387 307.9342 -88387.6151 -53056.8357 308.9394 -12597.7422 -264.7466 454239.7625 -11.1101 -10.8364 SMD 3312400 -14.1196 -2.17157 -27.8342 0 -0 30.6548 PRESSURE: 3312400 -10964.5 -6.94897 -324.656 -6.94897 -11759.6 67.5112 -327.199 69.9173 -13137 GPRESSURE: 3312400 1057.75 5.44652 -160.464 182.221 753.981 7.58563 -376.504 48.0871 -963.341 PRESSAVG: 3312400 699.131 -34.2184 11.0948 -34.2184 443.552 -98.996 7.86367 -98.277 -1112.75 GPRESSAVG: 3312400 698.971 -42.2777 14.8192 -36.2114 448.652 -102.325 12.5992 -97.4968 -1107.34 ENERGY: 3312400 6472.9704 12269.7855 4919.9188 260.4495 -113810.4129 1298.0977 0.5592 0.0000 35325.5693 -53263.0626 309.5007 -88588.6319 -53077.2536 309.0709 -11953.6894 282.7971 453468.5428 9.9770 13.4284 SMD 3312500 -13.841 -1.92805 -27.987 0 -0 83.3853 PRESSURE: 3312500 -12206.4 -121.109 365.906 -121.109 -11467.8 347.865 361.4 327.557 -13351.5 GPRESSURE: 3312500 155.819 -96.578 270.717 -104.502 832.988 72.726 186.174 42.9831 -947.674 PRESSAVG: 3312500 670.858 72.6878 -66.167 72.6878 460.127 6.30061 -66.8826 -12.2468 -1127.13 GPRESSAVG: 3312500 665.351 76.279 -70.8803 71.618 451.717 3.87537 -67.036 -15.8143 -1115.78 ENERGY: 3312500 6475.8255 12293.0726 4928.5194 264.1084 -113837.7392 1377.1242 1.3994 0.0000 35281.9666 -53215.7232 309.1186 -88497.6898 -53034.9487 310.2538 -12341.8937 13.7112 454107.1211 1.2838 0.4307 SMD 3312600 -13.6789 -2.19004 -27.9135 0 -0 57.4878 PRESSURE: 3312600 -12426.4 -287.075 249.914 -287.075 -11660.9 182.385 237.109 169.383 -13812.4 GPRESSURE: 3312600 30.8648 -247.826 182.181 -56.3491 672.15 -79.9036 194.02 -170.822 -1181.59 PRESSAVG: 3312600 649.363 -60.9969 100.318 -60.9969 498.073 15.6287 89.4871 0.543901 -1042 GPRESSAVG: 3312600 661.018 -60.8759 95.1357 -55.1699 501.399 26.5333 89.9634 -2.22605 -1049.85 ENERGY: 3312600 6427.5127 12316.0601 4956.2481 260.3977 -113581.0584 1079.0356 2.3088 0.0000 35353.9193 -53185.5760 309.7491 -88539.4953 -53003.2226 310.0399 -12633.2106 -159.5251 454260.7125 35.1468 37.5239 SMD 3312700 -13.5528 -2.5493 -27.1738 0 0 -199.821 PRESSURE: 3312700 -11362.1 -70.7392 245.452 -70.7392 -11825.8 405.999 234.062 395.444 -13386.3 GPRESSURE: 3312700 794.27 191.822 75.3971 83.5175 730.8 223.245 -35.9606 123.283 -912.737 PRESSAVG: 3312700 585.666 -15.5519 11.069 -15.5519 461.417 26.1165 -0.228252 16.1128 -1174.23 GPRESSAVG: 3312700 582.994 -2.19454 7.7164 -14.3552 458.612 25.5387 6.9746 24.0117 -1168.79 ENERGY: 3312700 6474.0437 12311.0109 4961.9642 228.4311 -113884.3400 1529.2836 2.1012 0.0000 35207.3122 -53170.1930 308.4646 -88377.5053 -52989.8815 310.2642 -12191.3659 204.1108 453569.1037 -42.3808 -42.3961 SMD 3312800 -13.5108 -2.62512 -27.2413 0 0 -176.704 PRESSURE: 3312800 -12290.8 53.4062 116.743 53.4062 -11884.9 95.2753 118.751 93.4405 -13302.3 GPRESSURE: 3312800 214.009 85.2008 103.614 241.746 281.651 -99.2327 -1.73215 -273.462 -1173.92 PRESSAVG: 3312800 646.201 -56.15 122.008 -56.15 479.866 54.6545 115.236 48.1779 -1034.12 GPRESSAVG: 3312800 632.206 -61.9927 123.48 -52.125 475.986 56.9863 120.392 41.3615 -1041.59 ENERGY: 3312800 6419.1941 12364.5847 4984.1493 232.3109 -113662.1153 1171.9436 3.3132 0.0000 35378.3603 -53108.2593 309.9632 -88486.6196 -52919.9067 309.7390 -12492.6566 -226.0876 454938.3425 30.6486 22.1995 SMD 3312900 -13.8039 -2.39062 -27.319 0 0 -150.066 PRESSURE: 3312900 -12278.4 -235.946 -0.703834 -235.946 -11913 422.048 -3.85088 413.633 -13138.9 GPRESSURE: 3312900 410.071 63.3958 29.0871 33.3945 268.857 304.785 -126.118 156.769 -871.533 PRESSAVG: 3312900 594.6 14.7356 81.2095 14.7356 424.163 65.2413 81.913 61.0989 -1069.72 GPRESSAVG: 3312900 598.042 11.9369 78.1863 14.2934 424.81 55.103 73.5519 73.9153 -1074.56 ENERGY: 3312900 6372.4133 12384.5170 4981.9240 257.9764 -113476.8223 1141.5000 3.6238 0.0000 35213.9125 -53120.9552 308.5224 -88334.8677 -52929.6522 309.6000 -12443.4079 -64.2020 454877.0797 -16.9861 -17.2374 SMD 3313000 -13.711 -2.71428 -27.3753 0 0 -130.854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3313000 -11487.5 -134.423 317.68 -134.423 -11007.8 105.721 307.385 91.3704 -13066 GPRESSURE: 3313000 839.64 -6.70717 51.3833 -22.2971 1005.71 189.219 97.8122 102.138 -1037.41 PRESSAVG: 3313000 636.751 -52.3395 113.483 -52.3395 508.402 204.711 103.142 192.3 -1065.69 GPRESSAVG: 3313000 640.152 -48.6022 118.839 -64.9016 506.772 208.896 98.9049 191.737 -1064.33 TIMING: 3313000 CPU: 47126.2, 0.0230424/step Wall: 47126.2, 0.0230424/step, 25.2571 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3313000 6526.9392 12260.7734 4978.0727 268.0591 -113641.0447 1349.8270 2.1431 0.0000 35107.5525 -53147.6777 307.5905 -88255.2302 -52959.6023 309.6750 -11853.7636 269.3139 454220.1166 26.4891 27.5319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3313000 WRITING COORDINATES TO DCD FILE AT STEP 3313000 WRITING COORDINATES TO RESTART FILE AT STEP 3313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3313000 FINISHED WRITING RESTART VELOCITIES SMD 3313100 -14.2809 -2.42208 -27.086 0 0 -231.717 PRESSURE: 3313100 -11740.4 -177.377 691.878 -177.377 -11618 206.945 692.366 192.791 -13002.8 GPRESSURE: 3313100 516.526 -26.6814 429.35 -31.3756 336.099 263.666 510.272 217.101 -807.933 PRESSAVG: 3313100 540.407 -11.9225 226.783 -11.9225 453.993 7.62696 220.603 -11.6307 -1068.31 GPRESSAVG: 3313100 536.582 -22.4232 229.954 5.08119 457.097 20.4288 214.538 -18.6548 -1066.74 ENERGY: 3313100 6459.5418 12395.2218 5019.1010 260.1201 -113527.6429 1223.4441 1.5250 0.0000 34980.6511 -53188.0381 306.4787 -88168.6892 -52999.2532 308.3739 -12120.4421 14.8971 455154.6098 -24.6351 -24.3527 SMD 3313200 -14.0417 -2.36214 -27.468 0 0 -99.3403 PRESSURE: 3313200 -11502.7 -289.158 219.132 -289.158 -11639.1 -192.269 216.882 -198.567 -13645.6 GPRESSURE: 3313200 694.865 -200.402 241.865 -124.729 487.597 -72.3309 274.772 5.65432 -1257.2 PRESSAVG: 3313200 676.486 50.8189 190.975 50.8189 508.216 3.50613 189.378 -5.76431 -1121 GPRESSAVG: 3313200 679.892 64.2409 192.342 34.4571 517.836 -13.1766 196.808 -0.8993 -1117.7 ENERGY: 3313200 6465.3794 12379.4433 4946.0483 239.7393 -113574.8528 1170.5350 1.8049 0.0000 35214.1932 -53157.7093 308.5249 -88371.9025 -52968.1817 309.3824 -12262.4745 -24.9130 456029.5211 21.2329 26.6744 SMD 3313300 -13.8567 -2.72203 -26.8257 0 0 -322.818 PRESSURE: 3313300 -11116 -197.632 217.952 -197.632 -11844.9 -366.003 222.793 -372.943 -13535.8 GPRESSURE: 3313300 936.894 -179.757 203.712 -145.113 333.054 -130.507 300.103 -218.067 -1442.98 PRESSAVG: 3313300 612.056 29.6294 119.391 29.6294 416.001 -73.6306 119.566 -78.0397 -1104.75 GPRESSAVG: 3313300 615.747 21.0153 123.585 32.9212 408.178 -62.1652 115.317 -97.1946 -1110.43 ENERGY: 3313300 6551.8928 12282.9848 4982.0846 237.4189 -113854.8990 1228.2868 2.5477 0.0000 35261.1999 -53308.4834 308.9367 -88569.6834 -53124.7224 308.8404 -12165.5516 -57.6762 454842.7313 -25.5654 -28.8365 SMD 3313400 -14.0659 -2.72216 -26.9509 0 0 -279.671 PRESSURE: 3313400 -11523.3 -58.5146 173.572 -58.5146 -12451.5 111.489 176.783 103.827 -13722.4 GPRESSURE: 3313400 654.835 -83.7591 287.535 57.2713 77.8411 115.198 136.031 86.523 -1588.45 PRESSAVG: 3313400 639.163 -67.2218 166.085 -67.2218 428.926 -11.483 171.056 -16.2962 -1080.39 GPRESSAVG: 3313400 633.117 -60.8859 160.635 -64.4207 424.693 -18.232 171.086 0.471361 -1074.99 ENERGY: 3313400 6519.1181 12166.6987 5001.2786 234.0058 -113600.9261 1158.3416 3.1848 0.0000 35196.2484 -53322.0503 308.3676 -88518.2986 -53133.2742 308.9555 -12565.7458 -285.2584 455251.6900 -4.1019 -5.7262 SMD 3313500 -13.6786 -2.27229 -27.0453 0 0 -247.258 PRESSURE: 3313500 -11258.4 264.264 199.807 264.264 -12111.1 -224.797 206.736 -233.322 -12928.9 GPRESSURE: 3313500 1265.15 52.8959 232.871 252.177 458.668 -305.846 188.265 -203.781 -614.734 PRESSAVG: 3313500 806.921 -86.585 172.454 -86.585 231.723 21.3626 178.167 12.2653 -1046.52 GPRESSAVG: 3313500 817.636 -95.7496 168.773 -80.5539 245.839 23.1452 178.371 9.19901 -1049.17 ENERGY: 3313500 6418.8705 12261.0143 4984.4223 260.8911 -113808.2437 1390.1181 2.9609 0.0000 35189.8422 -53300.1243 308.3115 -88489.9665 -53110.1858 308.8406 -12099.4251 369.6945 455215.9855 -2.6238 4.7686 SMD 3313600 -13.7358 -2.41057 -27.0239 0 0 -255.016 PRESSURE: 3313600 -11736.7 213.23 109.468 213.23 -11582.5 -296.689 113.077 -314.11 -13299.9 GPRESSURE: 3313600 803.072 98.3177 246.404 11.5705 488.212 -288.626 -10.781 -283.258 -1189.48 PRESSAVG: 3313600 718.001 51.1492 63.4246 51.1492 387.705 -31.3481 67.8072 -44.4439 -1090.55 GPRESSAVG: 3313600 708.544 55.1223 63.6675 41.5119 381.689 -38.7106 75.3703 -43.3277 -1096.27 ENERGY: 3313600 6432.4960 12268.3550 5015.8368 256.2410 -113816.6399 1356.5148 3.0535 0.0000 35177.9343 -53306.2085 308.2072 -88484.1428 -53124.2321 308.6136 -12206.3554 33.9358 454981.9566 5.0519 -2.0117 SMD 3313700 -14.064 -2.62173 -27.0671 0 0 -240.357 PRESSURE: 3313700 -11741.2 261.103 215.675 261.103 -11827.4 -254.911 221.228 -269.99 -14099.5 GPRESSURE: 3313700 717.389 71.4167 103.358 105.261 465.24 17.9493 189.936 -164.883 -1612.87 PRESSAVG: 3313700 709.294 -105.391 146.524 -105.391 409.501 29.0437 152.352 17.1734 -1136.23 GPRESSAVG: 3313700 705.118 -107.968 140.61 -99.1573 399.995 32.3456 151.284 21.2247 -1129.78 ENERGY: 3313700 6493.1791 12395.2633 4968.7306 247.4897 -113666.4185 1146.0930 1.1580 0.0000 35070.8040 -53343.7007 307.2686 -88414.5047 -53156.8802 308.6227 -12556.0259 -143.4123 455130.9945 -5.8119 -8.2221 SMD 3313800 -14.091 -2.9601 -27.1988 0 0 -194.964 PRESSURE: 3313800 -11309.4 342.474 10.1336 342.474 -11714.7 -21.2917 10.0306 -36.2061 -13284.1 GPRESSURE: 3313800 1053.43 135.607 -27.2481 379.981 561.178 -15.4182 -32.0821 39.5847 -936.443 PRESSAVG: 3313800 735.035 78.885 103.098 78.885 408.372 -7.76656 107.887 -23.6146 -1150.61 GPRESSAVG: 3313800 735.481 79.7005 113.051 85.2771 410.622 -6.31521 97.997 -34.96 -1150.19 ENERGY: 3313800 6426.4865 12304.7364 4996.8147 243.4748 -113954.0714 1543.3049 0.6192 0.0000 35175.1070 -53263.5280 308.1824 -88438.6350 -53078.9014 309.4619 -12102.7375 226.0537 454696.8504 -2.4019 -1.3627 SMD 3313900 -14.6112 -2.52236 -27.1176 0 0 -223.526 PRESSURE: 3313900 -11587.4 158.683 -56.1538 158.683 -11722 317.437 -47.2597 308.929 -13392.6 GPRESSURE: 3313900 253.609 101.748 -175.546 251.903 22.7322 276.84 -19.2961 179.267 -1433.79 PRESSAVG: 3313900 735.202 94.0233 15.3058 94.0233 398.157 16.1158 18.2349 3.85865 -1094.88 GPRESSAVG: 3313900 732.643 97.6023 4.12667 79.5088 395.197 23.5224 21.6338 -3.08845 -1095.44 ENERGY: 3313900 6340.3198 12358.4151 4976.2041 231.4913 -113458.3000 1136.5060 1.0969 0.0000 35265.3386 -53148.9281 308.9730 -88414.2668 -52951.9179 308.6022 -12234.0084 -385.8177 456468.5649 12.8259 10.7991 SMD 3314000 -14.4053 -2.319 -27.0231 0 0 -256.703 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3314000 -11223.8 -37.1723 166.055 -37.1723 -11020.3 -45.0951 176.45 -59.5661 -12907.8 GPRESSURE: 3314000 1137.47 107.923 194.77 6.22865 1120.45 -188.507 325.921 -96.7704 -503.697 PRESSAVG: 3314000 628.72 89.5224 9.31339 89.5224 404.261 -23.1417 21.7911 -38.7731 -1100.35 GPRESSAVG: 3314000 640.085 83.7596 18.0612 95.6175 413.515 -25.9555 19.7298 -29.8226 -1101.5 TIMING: 3314000 CPU: 47149.2, 0.0229244/step Wall: 47149.2, 0.0229244/step, 25.1213 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3314000 6397.8630 12221.9516 4999.1568 238.4802 -113974.2276 1657.8464 1.5109 0.0000 35363.0174 -53094.4013 309.8288 -88457.4186 -52901.9449 308.7240 -11717.2965 584.7408 455230.5373 -22.4552 -15.9657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3314000 WRITING COORDINATES TO DCD FILE AT STEP 3314000 WRITING COORDINATES TO RESTART FILE AT STEP 3314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3314000 FINISHED WRITING RESTART VELOCITIES SMD 3314100 -14.378 -2.32182 -27.3018 0 0 -160.205 PRESSURE: 3314100 -11469.1 109.666 -19.4411 109.666 -11489.6 -386.767 -14.7223 -407.405 -13284.6 GPRESSURE: 3314100 1127.17 158.172 124.147 217.18 753.922 -285.093 -1.10465 -225.131 -829.184 PRESSAVG: 3314100 678.598 30.2955 69.4357 30.2955 403.347 -38.8573 71.8382 -47.4907 -1015.27 GPRESSAVG: 3314100 679.883 30.418 66.0306 38.2255 408.046 -42.8507 77.1146 -40.0631 -1009.14 ENERGY: 3314100 6496.8671 12214.7987 5007.2222 239.4549 -113896.3529 1551.3709 0.9057 0.0000 35306.6725 -53079.0608 309.3351 -88385.7333 -52898.1431 309.5113 -12081.0843 350.6358 456117.8185 22.2249 26.2636 SMD 3314200 -14.0924 -2.56702 -26.8548 0 0 -315.868 PRESSURE: 3314200 -12119.6 226.811 461.635 226.811 -11922 99.7842 458.893 88.3769 -13428.6 GPRESSURE: 3314200 509.223 30.5114 220.161 123.01 407.367 211.925 421.111 47.7383 -1153.96 PRESSAVG: 3314200 597.444 44.0958 110.915 44.0958 501.084 19.9243 111.763 0.839018 -1134.69 GPRESSAVG: 3314200 595.192 39.4201 106.457 47.0954 490.258 21 111.493 -5.8682 -1140.97 ENERGY: 3314200 6511.1245 12262.0562 4958.9159 245.5858 -113610.0102 1241.1400 2.0657 0.0000 35277.3158 -53111.8062 309.0779 -88389.1220 -52924.5357 309.0792 -12490.0744 -79.1235 455673.0983 -12.0537 -18.5057 SMD 3314300 -14.339 -2.72093 -27.0598 0 0 -244.984 PRESSURE: 3314300 -12536.9 -325.476 -124.487 -325.476 -12442 -176.405 -123.694 -190.463 -13526.9 GPRESSURE: 3314300 162.67 -173.7 -51.103 -247.251 83.0337 -142.444 -112.454 114.225 -1174.33 PRESSAVG: 3314300 643.707 3.88086 129.31 3.88086 484.287 -36.8507 129.736 -49.3362 -999.204 GPRESSAVG: 3314300 641.232 13.3852 140.96 -0.958626 486.495 -34.9698 122.399 -37.0171 -1000.98 ENERGY: 3314300 6503.3196 12428.2288 4964.9962 238.1625 -113367.8219 979.7927 3.1278 0.0000 35103.3588 -53146.8355 307.5538 -88250.1943 -52965.1065 309.0655 -12835.2399 -309.5432 455726.7560 42.9301 42.2507 SMD 3314400 -13.9906 -2.25723 -27.1367 0 0 -218.627 PRESSURE: 3314400 -11625.6 -62.6962 72.9915 -62.6962 -11546 138.391 69.0771 133.776 -12934.2 GPRESSURE: 3314400 933.392 3.85213 -14.404 -30.7244 825.844 67.9556 -50.1367 75.2976 -747.899 PRESSAVG: 3314400 488.548 -22.9955 26.0279 -22.9955 451.783 159.544 25.298 150.684 -960.908 GPRESSAVG: 3314400 483.918 -33.0234 23.6525 -24.3262 449.256 158.432 29.0342 140.353 -956.973 ENERGY: 3314400 6330.6971 12242.1181 4922.7762 231.3533 -113860.9488 1550.0680 2.6273 0.0000 35355.7359 -53225.5729 309.7650 -88581.3089 -53029.4324 308.6205 -12035.2869 337.1121 454502.0710 -6.8590 -7.9329 SMD 3314500 -14.2068 -2.2749 -27.2635 0 0 -174.899 PRESSURE: 3314500 -12034.8 141.109 -145.369 141.109 -11340.3 -62.462 -140.821 -71.9577 -13214.2 GPRESSURE: 3314500 886.457 173.631 -112.605 266.828 773.287 129.619 -140.697 84.6772 -1199.09 PRESSAVG: 3314500 494.657 -26.607 -12.9421 -26.607 485.278 36.1953 -11.3876 27.9796 -1040.62 GPRESSAVG: 3314500 494.649 -15.3046 -14.3823 -38.2715 484.179 20.8754 -13.4282 41.5238 -1040.05 ENERGY: 3314500 6512.2714 12440.0394 4969.5346 237.2673 -113958.4018 1382.1495 1.6322 0.0000 35150.5272 -53264.9803 307.9671 -88415.5075 -53083.7402 309.1231 -12196.4107 153.5521 455381.9313 -20.2285 -20.4067 SMD 3314600 -14.1181 -2.26584 -27.2469 0 0 -181.039 PRESSURE: 3314600 -11758.4 56.6305 -322.197 56.6305 -11939.3 -153.128 -315.195 -153.971 -13437.3 GPRESSURE: 3314600 696.58 93.5394 -6.30897 127.34 257.257 8.87192 -41.9846 36.5421 -984.827 PRESSAVG: 3314600 652.97 76.5211 -62.2911 76.5211 460.686 43.6914 -55.9547 35.2171 -1129.35 GPRESSAVG: 3314600 658.667 77.4539 -60.8909 85.8732 463.656 52.9731 -51.6439 22.3587 -1138.86 ENERGY: 3314600 6516.0491 12188.8275 4971.8267 245.2514 -114074.2456 1526.4624 0.7162 0.0000 35347.4516 -53277.6606 309.6924 -88625.1122 -53087.3594 309.2261 -12378.3291 -10.3300 455270.3557 -5.2300 -5.5123 SMD 3314700 -13.8959 -2.32969 -27.2538 0 0 -178.974 PRESSURE: 3314700 -11923 82.3085 -232.92 82.3085 -12399.8 178.838 -222.234 186.386 -14065 GPRESSURE: 3314700 148.571 102.621 -63.8267 -4.89634 -265.87 190.53 -164.999 178.586 -1777.23 PRESSAVG: 3314700 625.545 27.3564 144.044 27.3564 424.385 159.407 157.313 154.219 -1063.24 GPRESSAVG: 3314700 626.106 24.9262 150.107 23.2042 430.459 147.893 150.967 157.064 -1053.12 ENERGY: 3314700 6493.8180 12203.9602 4982.5424 262.0995 -113386.6470 982.8232 1.1792 0.0000 35171.2987 -53288.9258 308.1490 -88460.2246 -53101.5751 308.5027 -12795.9277 -631.5080 455972.4589 -4.4375 1.1477 SMD 3314800 -13.8989 -1.98226 -27.3205 0 0 -156.138 PRESSURE: 3314800 -11504.5 92.1325 -214.63 92.1325 -11869.6 229.253 -190.76 196.122 -13356.8 GPRESSURE: 3314800 751.826 -4.01088 -185.916 82.4248 55.8729 226.907 -80.8548 4.42276 -1520.24 PRESSAVG: 3314800 869.204 27.8203 -81.6947 27.8203 328.127 109.24 -72.2351 111.61 -1135.64 GPRESSAVG: 3314800 870.612 29.2029 -94.4742 32.0736 322.903 127.916 -59.7887 109.765 -1143.48 ENERGY: 3314800 6456.2863 12132.4424 5007.8599 238.4984 -113674.6719 1161.1262 0.7507 0.0000 35388.1648 -53289.5433 310.0491 -88677.7080 -53091.6834 307.9882 -12243.6684 -237.5149 454715.8072 20.5650 16.6795 SMD 3314900 -13.5133 -2.48016 -27.252 0 0 -180.283 PRESSURE: 3314900 -11115.6 -188.049 -396.264 -188.049 -11722 267.761 -385.539 254.863 -13362.6 GPRESSURE: 3314900 763.219 -9.69713 -421.442 -119.217 195.426 93.4318 -309.592 182.286 -1263.07 PRESSAVG: 3314900 729.751 3.96964 -77.1166 3.96964 335.474 133.282 -62.8185 115.301 -1098.66 GPRESSAVG: 3314900 720.96 10.2982 -74.9689 -1.71109 340.687 128.298 -62.0692 117.938 -1097.82 ENERGY: 3314900 6439.5288 12288.3596 4941.5097 248.1570 -113765.4779 1262.8636 1.7223 0.0000 35315.8212 -53267.5157 309.4153 -88583.3369 -53082.2204 308.8830 -12066.7356 -101.4764 455266.9536 -11.1445 -12.0588 SMD 3315000 -13.7283 -2.39637 -27.5066 0 0 -92.2014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3315000 -11284.8 -57.2173 -120.894 -57.2173 -12148.6 8.87891 -107.536 -5.45126 -13854.3 GPRESSURE: 3315000 727.519 -61.8836 -111.038 86.3931 63.0595 43.5941 27.4757 66.5874 -1460.95 PRESSAVG: 3315000 756.234 -7.8972 -32.7852 -7.8972 357.214 136.489 -20.1699 125.553 -1102.08 GPRESSAVG: 3315000 760.202 -24.0094 -37.1084 1.17274 353.272 139.259 -17.2039 117.476 -1094.58 TIMING: 3315000 CPU: 47172.1, 0.022927/step Wall: 47172.1, 0.022927/step, 25.1178 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3315000 6434.6869 12386.2991 4992.7129 243.6025 -113550.5409 1028.9315 1.9010 0.0000 35171.6945 -53290.7124 308.1525 -88462.4069 -53093.7027 309.1656 -12429.2153 -223.4575 454520.2511 3.7898 6.2985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3315000 WRITING COORDINATES TO DCD FILE AT STEP 3315000 WRITING COORDINATES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART VELOCITIES SMD 3315100 -13.8476 -2.02345 -27.2274 0 0 -189.53 PRESSURE: 3315100 -11412.6 273.556 -231.64 273.556 -11943.3 171.545 -213.709 147.778 -12904.2 GPRESSURE: 3315100 919.309 21.8637 16.2801 297.703 423.917 171.072 147.147 149.04 -915.577 PRESSAVG: 3315100 765.183 -12.4973 -64.1316 -12.4973 170.79 58.265 -50.9547 44.3718 -986.744 GPRESSAVG: 3315100 767.992 -11.6354 -56.7378 -11.8923 176.676 54.3498 -62.7729 42.4253 -989.293 ENERGY: 3315100 6520.3153 12284.8843 4966.8027 271.9025 -113837.1733 1345.4387 1.8734 0.0000 35129.8463 -53316.1101 307.7859 -88445.9564 -53132.5952 309.1305 -12086.6849 142.5495 454462.4236 -16.9237 -14.8749 SMD 3315200 -13.809 -2.3719 -27.013 0 0 -264.369 PRESSURE: 3315200 -11611.3 261.175 253.698 261.175 -12384.8 -165.092 269.154 -177.402 -13135.4 GPRESSURE: 3315200 963.873 82.3296 146.577 43.2729 416.855 -33.281 191.281 -195.027 -1011.41 PRESSAVG: 3315200 655.181 98.7671 -35.9819 98.7671 428.348 91.9785 -15.6294 66.9782 -1071.21 GPRESSAVG: 3315200 663.956 103.414 -38.5926 97.7573 423.563 94.6874 -7.92095 71.7351 -1071.04 ENERGY: 3315200 6545.8288 12119.1340 4961.8716 248.4037 -113707.4560 1322.4385 1.9294 0.0000 35233.4750 -53274.3750 308.6938 -88507.8500 -53083.2041 308.8151 -12377.1763 123.1047 454416.7554 4.1080 5.4943 LDB: ============= START OF LOAD BALANCING ============== 47184.3 LDB: ============== END OF LOAD BALANCING =============== 47184.3 SMD 3315300 -13.7912 -2.94625 -26.9434 0 0 -288.9 PRESSURE: 3315300 -11520.2 265.746 -146.743 265.746 -12391.9 118.447 -142.733 105.89 -13042.1 GPRESSURE: 3315300 902.805 141.264 21.6084 55.7514 128.62 -84.0845 31.9554 99.5544 -986.347 PRESSAVG: 3315300 754.427 74.1336 -26.987 74.1336 254.238 1.24331 -15.4579 -9.16615 -1057.82 GPRESSAVG: 3315300 747.59 81.1868 -21.9061 72.7569 261.485 6.52028 -10.5815 -2.25297 -1058.99 ENERGY: 3315300 6528.6970 12357.4631 4953.1926 266.8277 -113783.0515 1300.4679 0.7896 0.0000 35082.3541 -53293.2595 307.3698 -88375.6136 -53114.5463 308.6112 -12318.0877 15.0262 454256.4165 -16.3862 -16.6382 LDB: ============= START OF LOAD BALANCING ============== 47186.6 LDB: TIME 47186.6 LOAD: AVG 1.51265 MAX 1.54936 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23005 LDB: TIME 47186.6 LOAD: AVG 1.51265 MAX 1.54936 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23005 LDB: ============== END OF LOAD BALANCING =============== 47186.6 SMD 3315400 -13.5814 -2.82192 -26.7794 0 0 -346.229 PRESSURE: 3315400 -11743.5 34.9653 265.575 34.9653 -12244.4 468.426 269.166 464.592 -13760.6 GPRESSURE: 3315400 790.516 91.7878 207.911 -86.1324 111.917 187.343 269.073 173.647 -1423.07 PRESSAVG: 3315400 704.696 46.2338 -50.4071 46.2338 316.183 146.507 -45.7289 138.858 -984.747 GPRESSAVG: 3315400 700.225 36.1125 -56.9184 52.772 311.378 141.888 -43.8781 131.311 -985.119 ENERGY: 3315400 6420.8150 12252.0407 4951.8033 243.7899 -113509.5055 1124.0962 0.5840 0.0000 35311.1440 -53205.2325 309.3743 -88516.3765 -53012.6446 309.3064 -12582.8338 -173.5449 455707.6891 12.0440 8.8281 SMD 3315500 -13.7173 -1.86394 -26.6391 0 0 -395.296 PRESSURE: 3315500 -11680.4 -4.33583 149.827 -4.33583 -12158.1 114.021 172.284 63.0938 -13855.6 GPRESSURE: 3315500 722.526 62.3494 136.921 48.8187 375.637 192.725 76.952 169.128 -1497.22 PRESSAVG: 3315500 747.89 115.691 107.228 115.691 340.034 128.231 109.585 117.28 -1062.61 GPRESSAVG: 3315500 747.518 131.092 109.779 103.539 335.822 133.718 89.8709 125.059 -1062.58 ENERGY: 3315500 6463.1553 12220.9123 4919.8780 249.8065 -113993.9137 1383.6750 0.5068 0.0000 35522.6926 -53233.2871 311.2277 -88755.9797 -53042.3909 310.1388 -12564.7123 -133.0197 453971.1632 8.4393 6.9212 SMD 3315600 -13.6657 -2.38165 -26.5954 0 0 -410.822 PRESSURE: 3315600 -11244.9 -0.530968 -232.075 -0.530968 -11548.6 49.8436 -228.58 46.284 -12992.3 GPRESSURE: 3315600 1015.93 -38.173 20.2587 -129.245 781.364 -20.9156 -51.5218 -67.7051 -1010.96 PRESSAVG: 3315600 717.939 176.887 -24.789 176.887 375.284 191.89 -17.9989 176.93 -1084.76 GPRESSAVG: 3315600 721.438 163.204 -26.9277 179.11 375.379 184.142 -7.04298 177.394 -1084.73 ENERGY: 3315600 6415.5050 12240.7450 4989.2044 264.0848 -113634.9417 1257.7618 1.0885 0.0000 35278.8653 -53187.6869 309.0915 -88466.5522 -53002.2098 309.1915 -11928.5750 262.1095 454632.4047 2.8213 4.0293 SMD 3315700 -13.5313 -2.54956 -26.8083 0 0 -337.229 PRESSURE: 3315700 -11651.3 -51.968 -183.231 -51.968 -12216.3 -29.9198 -182.723 -28.6885 -13254.4 GPRESSURE: 3315700 489.872 -101.188 -74.9949 -82.7745 407.462 -125.759 -114.867 170.756 -1228.59 PRESSAVG: 3315700 819.859 51.0365 -58.5603 51.0365 351.956 40.9775 -56.534 38.6073 -1126.13 GPRESSAVG: 3315700 817.685 50.9277 -53.3649 51.9574 349.04 37.7327 -50.2798 29.705 -1117.88 ENERGY: 3315700 6526.4077 12211.0191 4998.5039 245.2831 -113688.6862 1308.0389 0.9730 0.0000 35183.5340 -53214.9265 308.2562 -88398.4605 -53028.6049 309.1385 -12374.0299 -110.4178 453663.4728 15.2281 16.2819 SMD 3315800 -13.5161 -2.33029 -27.0716 0 0 -246.098 PRESSURE: 3315800 -11084 52.231 -37.9916 52.231 -12217 87.8623 -38.5555 100.269 -13934.3 GPRESSURE: 3315800 990.712 -26.844 49.6237 -15.4493 254.793 38.6862 16.8682 40.6661 -1524.85 PRESSAVG: 3315800 869.005 16.1252 -94.0212 16.1252 322.346 31.9246 -94.5847 37.7041 -1320.33 GPRESSAVG: 3315800 866.915 20.1134 -108.768 17.0085 331.296 30.3165 -98.6074 44.2106 -1321.59 ENERGY: 3315800 6371.1083 12177.4516 5008.2606 230.2786 -113573.7803 1223.6833 0.9558 0.0000 35296.1268 -53265.9152 309.2427 -88562.0420 -53078.6373 309.0335 -12411.7778 -93.1149 455186.3275 -42.9938 -41.1273 SMD 3315900 -13.4676 -2.89298 -26.9524 0 0 -287.865 PRESSURE: 3315900 -11104.1 160.528 -633.761 160.528 -11835.8 59.4782 -631.377 72.4241 -13683.4 GPRESSURE: 3315900 1074.14 -137.125 -359.756 43.3555 821.321 -6.91765 -396.002 -38.21 -1158.37 PRESSAVG: 3315900 868.397 104.65 4.3751 104.65 256.802 100.782 6.04087 112.867 -1220.58 GPRESSAVG: 3315900 864.407 109.801 18.9889 99.1689 253.778 101.295 -1.8947 115.808 -1215.07 ENERGY: 3315900 6470.1171 12214.2107 5002.4481 254.3211 -113933.5503 1537.3896 1.1441 0.0000 35279.1417 -53174.7778 309.0939 -88453.9196 -52987.6371 309.6022 -12207.7585 245.6978 454195.3646 -31.7926 -32.2940 SMD 3316000 -13.3626 -2.41002 -27.2331 0 0 -190.675 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3316000 -11592.4 61.6124 -130.001 61.6124 -12155 570.673 -120.609 578.223 -13407.9 GPRESSURE: 3316000 579.876 65.7827 -2.75849 -72.9179 -0.322942 339.589 -210.098 292.126 -1122.37 PRESSAVG: 3316000 928.265 83.0717 -4.13571 83.0717 290.876 88.6026 1.72686 96.8891 -1262.16 GPRESSAVG: 3316000 935.277 81.2479 -8.53901 87.557 284.803 86.6941 9.98631 92.1628 -1267.44 TIMING: 3316000 CPU: 47195.1, 0.0229803/step Wall: 47195.1, 0.0229803/step, 25.1698 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3316000 6477.1207 12259.8523 4969.4634 246.5246 -113208.6256 958.7787 1.7843 0.0000 35136.5544 -53158.5471 307.8446 -88295.1016 -52973.3630 309.5415 -12385.1409 -180.9400 455502.6146 -14.3400 -15.7878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3316000 WRITING COORDINATES TO DCD FILE AT STEP 3316000 WRITING COORDINATES TO RESTART FILE AT STEP 3316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3316000 FINISHED WRITING RESTART VELOCITIES SMD 3316100 -13.7947 -2.20901 -27.0182 0 0 -265.682 PRESSURE: 3316100 -11044.6 318.225 -368.064 318.225 -11673.9 394.912 -363.142 395.271 -13713.8 GPRESSURE: 3316100 1427.06 165.482 -339.737 92.6225 445.054 266.759 -378.919 235.151 -1152.22 PRESSAVG: 3316100 851.86 76.7329 -2.71846 76.7329 310.802 129.597 3.12618 132.844 -1136.72 GPRESSAVG: 3316100 852.176 59.2621 -0.526815 83.6202 309.974 137.66 2.695 130.186 -1142.17 ENERGY: 3316100 6455.8784 12296.8500 5034.9658 264.3612 -113497.4717 1096.1551 0.8550 0.0000 35298.6121 -53049.7942 309.2645 -88348.4063 -52865.3931 309.3719 -12144.1012 239.9664 453490.0039 8.6489 6.6598 SMD 3316200 -13.5233 -2.19166 -27.231 0 0 -192.109 PRESSURE: 3316200 -12462.1 -234.488 -637.084 -234.488 -11869 511.341 -622.574 511.711 -13927.8 GPRESSURE: 3316200 -107.845 -94.3603 -560.537 13.8534 108.581 302.766 -431.114 244.638 -1570.73 PRESSAVG: 3316200 913.811 90.3637 -105.06 90.3637 351.074 169.461 -96.3432 166.79 -1255.77 GPRESSAVG: 3316200 912.342 105.563 -106.635 93.973 356.446 162.704 -97.1578 172.393 -1262.06 ENERGY: 3316200 6410.6200 12246.6662 4973.1267 256.8315 -113295.5082 932.5469 1.4092 0.0000 35343.6628 -53130.6451 309.6592 -88474.3079 -52937.4704 309.1007 -12752.9651 -523.3298 453961.6802 3.0366 2.2423 SMD 3316300 -13.0942 -2.72956 -27.0556 0 0 -253.375 PRESSURE: 3316300 -10986.4 -74.5042 -403.66 -74.5042 -12047.5 291.384 -387.203 292.802 -12941.6 GPRESSURE: 3316300 944.728 203.151 -100.843 51.4398 123.052 312.317 -163.115 148.786 -978.358 PRESSAVG: 3316300 755.547 57.4409 13.0564 57.4409 341.746 144.386 30.3828 148.541 -1186.05 GPRESSAVG: 3316300 752.2 46.6241 17.6273 59.4314 337.159 148.514 27.9768 148.859 -1185.94 ENERGY: 3316300 6400.9072 12287.3460 5013.6398 245.6066 -113263.5129 1115.4483 1.9119 0.0000 35142.4354 -53056.2176 307.8962 -88198.6530 -52871.5253 309.5133 -11991.8316 29.8071 454292.8886 -29.5857 -32.1931 SMD 3316400 -13.5106 -2.98139 -26.8577 0 0 -322.496 PRESSURE: 3316400 -11530.6 -5.15047 -88.4146 -5.15047 -12289 289.458 -82.5279 289.326 -13168.9 GPRESSURE: 3316400 755.275 35.468 -55.2819 46.5081 409.297 249.46 45.7839 274.752 -907.76 PRESSAVG: 3316400 840.983 106.985 -100.222 106.985 434.771 222.54 -89.1142 224.962 -1261.34 GPRESSAVG: 3316400 844.744 119.259 -103.838 90.6228 441.264 217.387 -78.9402 218.484 -1254.94 ENERGY: 3316400 6498.2667 12199.4165 4927.2023 260.3130 -113547.4277 1265.7356 1.7545 0.0000 35306.4397 -53088.2994 309.3331 -88394.7392 -52901.9568 310.1439 -12329.5236 85.6042 453148.6217 4.8050 10.3579 SMD 3316500 -14.0344 -2.89659 -27.0912 0 0 -241.733 PRESSURE: 3316500 -10757.7 131.958 -265.25 131.958 -11829.1 539.345 -260.468 544.675 -13682.6 GPRESSURE: 3316500 1171.78 203.43 -73.6271 -54.5384 181.06 433.33 -100.085 361.769 -1587.85 PRESSAVG: 3316500 904.639 58.0876 -18.6581 58.0876 471.821 137.307 -15.3529 139.194 -1263.79 GPRESSAVG: 3316500 897.387 49.2519 -15.8405 61.717 464.655 141.472 -19.1255 150.857 -1262.46 ENERGY: 3316500 6376.7974 12345.7587 5012.5872 245.8389 -113189.6645 1037.3965 2.3669 0.0000 35133.2424 -53035.6765 307.8156 -88168.9190 -52847.6689 309.6913 -12089.8160 -78.3371 454911.1045 37.5566 33.1944 SMD 3316600 -13.7105 -2.35442 -26.9703 0 0 -284.073 PRESSURE: 3316600 -11669 473.751 -128.543 473.751 -12025.3 144.731 -126.41 142.782 -13213.7 GPRESSURE: 3316600 669.345 371.438 -17.1307 379.853 459.203 -54.6431 82.3216 1.35833 -1191.61 PRESSAVG: 3316600 889.626 185.05 -50.0484 185.05 432.033 121.122 -45.3727 122.3 -1267.09 GPRESSAVG: 3316600 903.709 186.384 -57.0094 174.158 434.838 119.735 -46.0638 118.268 -1277.83 ENERGY: 3316600 6422.7661 12276.9330 4973.8739 238.8598 -113618.5046 1245.5037 0.8178 0.0000 35368.8493 -53090.9010 309.8799 -88459.7503 -52903.7126 308.9591 -12302.6581 -21.0211 454308.3419 18.1909 20.2396 SMD 3316700 -13.9111 -2.53168 -27.0186 0 0 -267.627 PRESSURE: 3316700 -11855.8 364.123 -40.2449 364.123 -12336.6 277.753 -36.3377 272.887 -13298 GPRESSURE: 3316700 465.093 400.535 91.376 256.924 344.056 217.092 28.1851 275.852 -1069.66 PRESSAVG: 3316700 863.955 162.274 -68.4484 162.274 339.091 110.035 -65.8731 106.458 -1169.19 GPRESSAVG: 3316700 860.416 145.307 -56.0967 163.41 344.776 110.138 -58.4704 89.3136 -1159.79 ENERGY: 3316700 6423.9644 12250.2817 4958.1398 253.0149 -113689.0642 1288.6800 0.9000 0.0000 35462.8592 -53051.2242 310.7035 -88514.0834 -52856.8555 310.0750 -12496.7897 -86.8356 453402.9535 11.2858 15.1353 SMD 3316800 -13.771 -2.04511 -27.1861 0 0 -209.778 PRESSURE: 3316800 -10842.7 793.217 208.913 793.217 -11800.4 -85.7763 217.174 -116.953 -13363.1 GPRESSURE: 3316800 1048.21 507.055 136.757 432.21 491.03 8.9466 181.398 -71.8753 -1247.21 PRESSAVG: 3316800 770.778 202.465 39.5004 202.465 466.266 97.0424 41.1525 88.7031 -1209.63 GPRESSAVG: 3316800 764.898 222.581 39.9842 193.571 460.446 103.63 28.2339 106.005 -1202.34 ENERGY: 3316800 6451.7346 12228.3869 4971.0997 258.2801 -113595.6296 1236.8695 1.2972 0.0000 35242.0712 -53205.8903 308.7691 -88447.9615 -53021.4797 310.1777 -12002.0606 97.3413 453346.1879 9.1368 7.6673 SMD 3316900 -13.9504 -2.57098 -27.0534 0 0 -256.243 PRESSURE: 3316900 -11442.2 636.107 57.0116 636.107 -11764.5 12.8651 55.9378 7.87968 -13011.4 GPRESSURE: 3316900 996.218 242.009 128.718 154.742 602.306 -7.77217 155.893 18.2117 -862.971 PRESSAVG: 3316900 824.701 238.124 -37.0336 238.124 297.185 174.23 -24.3821 141.668 -1180.54 GPRESSAVG: 3316900 833.253 230.438 -46.5961 254.282 297.942 174.778 -26.1463 131.049 -1185.87 ENERGY: 3316900 6405.9639 12220.0542 5026.6709 255.2552 -113497.5074 1229.6056 1.2908 0.0000 35190.8819 -53167.7849 308.3206 -88358.6668 -52980.9760 308.8730 -12072.7135 245.1844 453795.5236 -19.5504 -18.2259 SMD 3317000 -13.9207 -2.54494 -27.0262 0 0 -266.043 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3317000 -11253.9 329.171 -51.7927 329.171 -12453.2 232.885 -49.4046 239.594 -13326.9 GPRESSURE: 3317000 1026.43 170.589 55.285 166.594 156.446 207.813 79.0218 33.2677 -1325.8 PRESSAVG: 3317000 887.635 213.195 -70.418 213.195 327.884 73.355 -69.2819 72.138 -1125.49 GPRESSAVG: 3317000 886.989 213.545 -74.1072 217.224 333.105 66.5385 -58.7507 78.5351 -1134.55 TIMING: 3317000 CPU: 47218, 0.0229661/step Wall: 47218, 0.0229661/step, 25.1479 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3317000 6452.7075 12213.6579 4986.1842 252.9169 -113365.8264 1230.7593 1.0836 0.0000 35075.8681 -53152.6489 307.3129 -88228.5170 -52963.7661 308.2905 -12344.6992 -47.6383 454329.2840 30.0097 28.5144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3317000 WRITING COORDINATES TO DCD FILE AT STEP 3317000 WRITING COORDINATES TO RESTART FILE AT STEP 3317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3317000 FINISHED WRITING RESTART VELOCITIES SMD 3317100 -14.0943 -2.29611 -27.021 0 0 -268.181 PRESSURE: 3317100 -11126.6 328.981 -61.7286 328.981 -11831.2 251.664 -61.5975 262.127 -13614.6 GPRESSURE: 3317100 867.183 159.527 -91.0346 96.4093 325.493 259.96 -73.3743 411.455 -1747.1 PRESSAVG: 3317100 935.831 116.061 54.8589 116.061 276.489 175.244 57.5145 182.203 -1170.34 GPRESSAVG: 3317100 929.929 121.25 71.9933 114.248 277.409 179.823 54.905 181.944 -1168.92 ENERGY: 3317100 6336.9696 12226.3409 4916.5376 245.6946 -113263.7536 1103.8073 0.6896 0.0000 35348.7755 -53084.9386 309.7040 -88433.7140 -52887.5255 309.2880 -12190.7890 -184.8080 455647.4330 13.9948 12.8061 SMD 3317200 -14.0713 -2.47451 -27.3235 0 0 -163.448 PRESSURE: 3317200 -11161.4 163.706 73.444 163.706 -12019.5 158.898 70.2205 164.708 -13605.5 GPRESSURE: 3317200 881.756 8.11669 -147.975 1.19239 340.686 194.539 139.942 45.9854 -1400.4 PRESSAVG: 3317200 806.792 45.573 -30.9692 45.573 332.866 163.344 -33.4151 177.301 -1197.66 GPRESSAVG: 3317200 812.206 40.5903 -38.6074 50.4714 321.44 159.224 -33.4825 178.2 -1188.43 ENERGY: 3317200 6387.7148 12241.8946 4978.3345 235.1410 -113373.7113 1194.6925 0.6097 0.0000 35169.0100 -53166.3143 308.1290 -88335.3243 -52981.4392 309.4735 -12262.1437 -59.3208 455525.8771 -19.3356 -18.2623 SMD 3317300 -14.1105 -2.6549 -27.1635 0 0 -219.392 PRESSURE: 3317300 -11715.2 147.585 -35.6355 147.585 -12137.4 360.588 -39.9014 369.907 -13413.8 GPRESSURE: 3317300 677.343 173.375 -26.9587 231.559 307.375 48.8691 -87.2864 287.55 -1287.17 PRESSAVG: 3317300 902.893 63.3061 49.2589 63.3061 269.117 198.124 45.6416 208.284 -1067.12 GPRESSAVG: 3317300 898.889 73.509 40.0832 54.6083 282.289 197.054 43.2495 217.998 -1067.79 ENERGY: 3317300 6366.9004 12256.4358 4891.2485 251.4294 -113363.4560 1207.9182 1.2226 0.0000 35196.3428 -53191.9582 308.3685 -88388.3011 -53000.2409 309.2334 -12422.1683 -100.8179 454900.6333 34.9635 37.7959 SMD 3317400 -13.9654 -2.20832 -27.3559 0 0 -152.891 PRESSURE: 3317400 -11374.9 102.275 -46.9171 102.275 -11560.3 456.973 -44.4856 446.92 -12933.2 GPRESSURE: 3317400 883.129 257.524 -187.641 151.386 604.096 229.207 -103.079 223.188 -700.839 PRESSAVG: 3317400 774.468 94.0907 0.595385 94.0907 357.149 265.521 -2.56667 264.418 -1079.11 GPRESSAVG: 3317400 766.793 93.3983 12.0608 93.0935 350.292 259.68 -3.32267 257.299 -1076.76 ENERGY: 3317400 6443.5036 12233.0678 4964.5288 254.8851 -113526.3022 1230.8627 0.8681 0.0000 35192.0179 -53206.5682 308.3306 -88398.5861 -53016.3617 309.0181 -11956.1248 262.1287 454551.7417 17.5037 13.4416 SMD 3317500 -13.978 -2.53133 -27.0431 0 0 -261.911 PRESSURE: 3317500 -11898.3 -17.0837 155.088 -17.0837 -11978.7 276.055 147.563 281.293 -13643.4 GPRESSURE: 3317500 380.991 21.0887 123.491 -46.3462 112.495 136.127 194.482 212.339 -1551.55 PRESSAVG: 3317500 646.315 60.2234 26.2445 60.2234 407.576 243.789 21.3793 249.812 -986.364 GPRESSAVG: 3317500 658.086 64.4502 16.1353 53.2348 403.246 250.174 20.0508 246.489 -996.116 ENERGY: 3317500 6438.0160 12225.5636 4946.2294 264.0592 -113352.9745 1053.0241 1.6700 0.0000 35193.5891 -53230.8230 308.3443 -88424.4121 -53043.6069 309.1418 -12506.7883 -352.6894 455677.2236 22.5093 21.7387 SMD 3317600 -13.9758 -2.53839 -26.9259 0 0 -302.97 PRESSURE: 3317600 -11487.8 -140.636 -161.669 -140.636 -12073.4 285.821 -164.401 292.375 -13518.5 GPRESSURE: 3317600 816.934 -164.787 -194.489 -72.9072 363.218 85.2868 -42.1779 32.0775 -1424.97 PRESSAVG: 3317600 802.647 -31.2395 16.6358 -31.2395 408.765 225.226 11.0998 230.632 -1242.97 GPRESSAVG: 3317600 805.989 -44.2073 27.026 -27.4206 419.94 233.362 5.63709 220.736 -1245.71 ENERGY: 3317600 6372.4932 12153.0858 4943.5134 253.1157 -113147.9057 1003.5446 0.9431 0.0000 35227.7270 -53193.4829 308.6434 -88421.2099 -53003.0529 308.8237 -12359.8896 -81.6043 455199.2833 -10.5202 -6.5941 SMD 3317700 -13.669 -2.14974 -27.2948 0 0 -175.158 PRESSURE: 3317700 -11541 -184.057 -245.225 -184.057 -11833.4 283.25 -248.646 289.998 -13390.3 GPRESSURE: 3317700 734.359 -81.4578 -5.9108 -165.023 441.29 17.3177 -242.241 38.794 -1087.1 PRESSAVG: 3317700 736.684 -6.14974 -15.5454 -6.14974 310.171 211.38 -18.9162 221.516 -1155.54 GPRESSAVG: 3317700 721.684 -2.92092 -18.4306 -4.80911 300.696 196.493 -16.2653 229.251 -1144.12 ENERGY: 3317700 6481.6745 12298.9016 4976.1120 253.0688 -113520.0080 1184.4879 0.7889 0.0000 35102.0787 -53222.8955 307.5426 -88324.9742 -53038.2078 308.9316 -12254.9020 29.5172 454187.7462 -36.2271 -40.5803 SMD 3317800 -13.4363 -2.30476 -27.198 0 0 -209.148 PRESSURE: 3317800 -11964.7 -57.7872 166.775 -57.7872 -11988.8 294.009 161.115 295.881 -13339.1 GPRESSURE: 3317800 774.953 -130.282 185.452 -95.9991 281.799 101.78 235.525 33.7519 -1303.28 PRESSAVG: 3317800 846.549 -55.4621 64.5641 -55.4621 319.842 190.461 59.6464 197.826 -1159.14 GPRESSAVG: 3317800 849.601 -51.6752 55.8267 -45.535 321.326 194.895 75.5568 205.475 -1171.34 ENERGY: 3317800 6453.3276 12150.4181 4946.2949 257.4821 -113329.7853 993.2000 0.8002 0.0000 35288.3441 -53239.9183 309.1745 -88528.2624 -53051.6921 308.6042 -12430.8687 -82.1751 454122.3188 2.4158 -0.1377 SMD 3317900 -13.5142 -2.2222 -27.0991 0 0 -243.832 PRESSURE: 3317900 -11198.9 -354.665 399.604 -354.665 -12070 249.612 393.362 258.599 -13165.1 GPRESSURE: 3317900 898.829 -151.792 348.744 -351.518 417.464 7.47959 163.018 92.3664 -960.919 PRESSAVG: 3317900 832.828 -51.3376 15.2472 -51.3376 444.709 62.2993 10.4657 66.2395 -1232.67 GPRESSAVG: 3317900 835.099 -46.1203 20.1264 -60.7772 448.187 70.7742 -1.01791 51.5311 -1236.31 ENERGY: 3317900 6434.7048 12200.3909 4964.4850 240.6698 -113631.9678 1114.1283 1.1346 0.0000 35293.7051 -53382.7493 309.2215 -88676.4544 -53190.1060 308.5894 -12144.6783 118.4581 453487.5730 14.9564 15.6576 SMD 3318000 -13.9268 -2.24453 -27.28 0 0 -181.335 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3318000 -11442.5 -324.458 -164.384 -324.458 -11734.3 166.671 -173.51 181.488 -13592.8 GPRESSURE: 3318000 392.778 -198.313 -25.379 -177.042 308.301 111.158 -64.9473 59.6528 -1674.12 PRESSAVG: 3318000 752.829 -69.1004 94.4043 -69.1004 463.034 152.938 88.4899 164.078 -1062.64 GPRESSAVG: 3318000 752.677 -73.9705 91.018 -68.9147 456.274 152.83 93.1386 175.082 -1051.39 TIMING: 3318000 CPU: 47240.9, 0.022914/step Wall: 47240.9, 0.022914/step, 25.0844 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3318000 6451.2739 12205.4432 4978.2178 253.2144 -113318.2753 1010.9394 1.5907 0.0000 35066.2659 -53351.3299 307.2288 -88417.5958 -53174.0602 307.8554 -12256.5502 -324.3475 455450.2724 51.0740 52.5192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3318000 WRITING COORDINATES TO DCD FILE AT STEP 3318000 WRITING COORDINATES TO RESTART FILE AT STEP 3318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3318000 FINISHED WRITING RESTART VELOCITIES SMD 3318100 -13.6576 -2.48548 -27.2259 0 0 -200.468 PRESSURE: 3318100 -11242.7 -327.245 -186.292 -327.245 -12116.5 79.5561 -194.265 87.694 -13001.8 GPRESSURE: 3318100 768.357 -325.544 -186.615 -295.267 234.966 25.7262 -65.7141 29.5039 -927.893 PRESSAVG: 3318100 807.333 -91.6969 -70.5902 -91.6969 379.198 90.813 -77.5573 103.477 -1207.6 GPRESSAVG: 3318100 809.014 -105.162 -70.6288 -71.4335 386.999 88.1372 -89.6438 110.551 -1214.1 ENERGY: 3318100 6480.0989 12126.0581 4927.3752 232.4858 -113419.7077 1054.5018 1.1467 0.0000 35236.4134 -53361.6278 308.7195 -88598.0412 -53175.1971 308.9272 -12120.3611 25.1431 454265.3126 -7.0213 -6.0289 SMD 3318200 -13.3815 -2.0835 -27.1155 0 0 -239.176 PRESSURE: 3318200 -11015.9 -121.23 -386.765 -121.23 -11996.6 17.9218 -394.737 23.691 -13005.8 GPRESSURE: 3318200 1115.38 -191.471 -187.153 -61.5007 363.138 31.7103 -345.714 -4.80689 -897.131 PRESSAVG: 3318200 882.036 76.6943 -18.6387 76.6943 480.846 102.331 -27.3989 109.692 -1300.91 GPRESSAVG: 3318200 886.491 90.0708 -10.2169 38.6338 474.561 105.559 -26.5584 113.177 -1290.45 ENERGY: 3318200 6465.6265 12111.1910 4970.2519 263.4450 -113650.0533 1290.6690 1.4964 0.0000 35211.5477 -53335.8259 308.5017 -88547.3736 -53146.2133 308.7719 -12006.1097 193.7953 453488.0312 20.6585 23.5340 SMD 3318300 -13.345 -2.46309 -26.9609 0 0 -293.243 PRESSURE: 3318300 -11761.6 -125.426 -158.813 -125.426 -11847.7 13.8194 -169.442 18.8734 -13614.9 GPRESSURE: 3318300 431.134 46.6397 15.1422 100.438 311.45 141.122 -123.817 -141.581 -1371.2 PRESSAVG: 3318300 663.387 -10.907 15.7049 -10.907 427.776 117.978 7.66466 121.733 -1175.4 GPRESSAVG: 3318300 658.557 -14.0726 8.59857 9.12338 427.424 103.661 5.56982 108.14 -1175.55 ENERGY: 3318300 6589.1965 12158.2242 4940.6599 236.3747 -113112.6749 932.5833 3.3057 0.0000 34852.0763 -53400.2543 305.3522 -88252.3306 -53216.4022 307.7345 -12408.0507 -209.5390 454291.6833 -28.0777 -29.8560 SMD 3318400 -13.4434 -2.73825 -27.1087 0 0 -242.25 PRESSURE: 3318400 -11617.1 -281.362 -34.65 -281.362 -11916.2 153.339 -35.6667 151.414 -13294.3 GPRESSURE: 3318400 647.973 -243.992 -28.6277 -61.6972 382.784 183.137 -63.6609 311.182 -1304.4 PRESSAVG: 3318400 775.625 -23.8161 -16.1115 -23.8161 540.042 113.454 -22.2705 118.274 -1241.48 GPRESSAVG: 3318400 777.227 -22.1885 -14.007 -18.2554 533.45 115.686 -23.329 120.387 -1243.53 ENERGY: 3318400 6493.4934 12178.4902 4940.6444 270.3426 -113293.4419 1091.7681 1.8864 0.0000 34926.0945 -53390.7224 306.0007 -88316.8169 -53205.6750 307.7533 -12275.8691 -91.2141 454611.4005 24.7277 22.3824 SMD 3318500 -13.741 -2.98937 -27.2033 0 0 -209.711 PRESSURE: 3318500 -11321.2 -336.594 226.62 -336.594 -11237.8 250.789 221.244 243.082 -13498.5 GPRESSURE: 3318500 809.775 -299.546 92.6323 -240.948 829.087 15.361 77.643 46.7273 -1233.22 PRESSAVG: 3318500 634.322 -85.7459 93.6847 -85.7459 485.851 117.989 92.5327 114.997 -1171.28 GPRESSAVG: 3318500 629.224 -89.0695 84.4894 -100.659 489.786 131.906 98.1795 115.096 -1171.54 ENERGY: 3318500 6435.2032 12205.5556 4854.4455 252.4630 -113454.3173 1230.5539 0.9608 0.0000 35020.9517 -53454.1835 306.8318 -88475.1352 -53271.6708 308.5014 -12019.1474 135.2134 454621.9258 -17.0373 -17.5093 SMD 3318600 -13.6546 -2.38624 -27.1299 0 0 -235.556 PRESSURE: 3318600 -10844.1 174.786 -116.126 174.786 -11043.8 416.943 -119.156 408.33 -13351.6 GPRESSURE: 3318600 1096.6 199.947 42.961 222.079 770.026 222.911 -77.1427 129.466 -1148.44 PRESSAVG: 3318600 732.808 41.0695 53.9108 41.0695 452.605 213.474 50.5176 202.836 -1176.14 GPRESSAVG: 3318600 733.882 45.0967 55.4914 49.5639 452.669 210.276 45.8324 194.598 -1179.08 ENERGY: 3318600 6391.7095 12171.6205 4928.3608 249.8967 -113679.9027 1283.4735 1.4837 0.0000 35278.3385 -53375.0195 309.0869 -88653.3580 -53176.2873 308.4058 -11746.5099 239.3930 455165.8425 3.0920 2.4920 SMD 3318700 -13.5661 -2.24804 -27.1826 0 0 -217.599 PRESSURE: 3318700 -11935.4 37.3882 0.822266 37.3882 -11486.8 -72.8215 1.37669 -69.8739 -13601.9 GPRESSURE: 3318700 500.102 -51.6449 108.105 147.645 467.882 -172.244 69.73 -209.565 -1491.51 PRESSAVG: 3318700 602.357 25.0637 105.669 25.0637 542.165 -33.7923 103.741 -40.8655 -1156.38 GPRESSAVG: 3318700 613.598 22.8878 111.557 22.0807 549.532 -46.4888 116.263 -36.4204 -1160.33 ENERGY: 3318700 6417.6356 12166.4765 4947.9455 253.0652 -113434.7721 1212.0930 1.0980 0.0000 35128.8334 -53307.6250 307.7770 -88436.4584 -53122.6208 308.3705 -12341.3716 -174.5090 455701.3732 -3.9521 0.9318 SMD 3318800 -13.3323 -2.08635 -27.0037 0 0 -280.097 PRESSURE: 3318800 -12234.5 -318.007 33.149 -318.007 -11823.8 69.6426 35.3063 75.1017 -13640.3 GPRESSURE: 3318800 379.357 -184.281 10.9001 -185.588 417.622 -32.899 173.308 -34.7262 -1489.02 PRESSAVG: 3318800 635.461 -2.15547 75.9186 -2.15547 532.909 58.0311 80.0823 62.2767 -1126.57 GPRESSAVG: 3318800 634.518 -0.638476 84.3162 8.47319 542.62 75.1741 68.7774 65.7111 -1130.3 ENERGY: 3318800 6399.5034 12205.6074 4992.5580 231.0874 -113497.6819 1052.2963 0.2883 0.0000 35324.1041 -53292.2369 309.4878 -88616.3410 -53105.6433 309.0970 -12566.1917 -230.6799 454255.4400 13.9330 15.6118 SMD 3318900 -13.1766 -2.1717 -26.9813 0 0 -288.221 PRESSURE: 3318900 -11757.4 1.2565 163.081 1.2565 -11830.8 91.4945 172.52 100.878 -13052.9 GPRESSURE: 3318900 726.579 -126.281 24.459 103.217 699.163 46.7297 1.9516 60.9732 -885.012 PRESSAVG: 3318900 657.926 -158.245 99.1815 -158.245 430.181 12.03 106.731 14.6398 -1087.46 GPRESSAVG: 3318900 658.322 -149.272 87.1808 -165.946 415.75 4.58332 103.013 11.8495 -1083.02 ENERGY: 3318900 6448.3638 12213.4366 4956.2349 264.9200 -113520.5964 1152.2743 0.7121 0.0000 35315.7687 -53168.8861 309.4148 -88484.6548 -52974.2619 309.4039 -12213.7156 180.2431 454348.7264 0.2139 -2.9831 SMD 3319000 -13.4222 -2.42352 -27.3132 0 0 -173.297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3319000 -11344.1 -402.417 103.475 -402.417 -11805.1 110.379 109.023 123 -12840.2 GPRESSURE: 3319000 1076.3 -184.303 95.1796 -120.598 547.202 94.653 108.338 -33.7954 -1042.91 PRESSAVG: 3319000 649.626 -47.9891 18.2445 -47.9891 401.414 -10.7742 26.8998 1.41642 -1062.84 GPRESSAVG: 3319000 637.102 -62.6682 22.952 -52.9568 409.912 -9.79044 27.181 10.4218 -1061.46 TIMING: 3319000 CPU: 47263.9, 0.0230061/step Wall: 47263.9, 0.0230061/step, 25.1789 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3319000 6374.1193 12367.7521 4897.6064 236.0355 -113161.5338 1090.0231 0.5742 0.0000 35101.5967 -53093.8265 307.5384 -88195.4231 -52908.9180 309.6654 -11996.4775 193.5309 455689.3704 -3.9335 -4.8160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3319000 WRITING COORDINATES TO DCD FILE AT STEP 3319000 WRITING COORDINATES TO RESTART FILE AT STEP 3319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3319000 FINISHED WRITING RESTART VELOCITIES SMD 3319100 -13.3365 -2.59025 -27.5054 0 0 -106.852 PRESSURE: 3319100 -12001.6 -106.3 15.9064 -106.3 -12327.6 427.595 22.4023 430.567 -13650.1 GPRESSURE: 3319100 176.586 27.6687 -17.7272 56.0725 194.532 212.802 -2.51133 209.587 -1538.17 PRESSAVG: 3319100 666.35 -64.66 46.4762 -64.66 409.47 3.65018 51.0598 8.22104 -1110.49 GPRESSAVG: 3319100 669.274 -56.3282 42.5692 -60.5234 404.021 3.30059 53.1466 6.506 -1117.35 ENERGY: 3319100 6493.8577 12104.3379 4962.4528 266.4211 -113240.6439 958.7596 1.4512 0.0000 35396.9755 -53056.3881 310.1263 -88453.3636 -52870.8464 309.2899 -12659.7356 -389.0178 454946.5227 -11.5579 -14.6836 SMD 3319200 -13.5655 -2.30456 -27.3168 0 0 -172.712 PRESSURE: 3319200 -11273.1 -72.3531 203.449 -72.3531 -11772 176.377 208.132 178.832 -12957.9 GPRESSURE: 3319200 775.438 11.0836 44.3087 -22.8373 355.185 151.904 154.979 167.007 -1047.97 PRESSAVG: 3319200 732.77 -50.1834 69.528 -50.1834 380.089 123.79 73.9437 126.295 -1066.28 GPRESSAVG: 3319200 726.659 -44.0892 75.0178 -48.8795 380.766 115.867 80.4202 129.929 -1058.44 ENERGY: 3319200 6483.5976 12198.2678 4952.5813 246.8920 -113495.5490 1288.3112 0.9270 0.0000 35241.9457 -53083.0264 308.7680 -88324.9720 -52895.2520 309.6467 -12000.9892 27.5492 454629.3512 15.5266 16.3291 LDB: ============= START OF LOAD BALANCING ============== 47276.2 LDB: ============== END OF LOAD BALANCING =============== 47276.2 SMD 3319300 -12.8912 -2.3013 -27.4929 0 0 -111.903 PRESSURE: 3319300 -11493.4 402.002 -324.694 402.002 -11948.1 -122.269 -320.188 -117.116 -13278.6 GPRESSURE: 3319300 858.307 183.048 -326.033 155.102 202.033 -10.2468 -257.032 -172.768 -1136.74 PRESSAVG: 3319300 702.237 134.618 26.8762 134.618 400.39 11.5932 32.9915 13.134 -1156.76 GPRESSAVG: 3319300 716.77 129.08 20.6242 118.547 392.302 25.2576 32.2604 4.13075 -1163.05 ENERGY: 3319300 6460.4534 12241.3542 4956.6504 251.4592 -113328.1826 995.9073 1.5449 0.0000 35419.3198 -53001.4933 310.3221 -88420.8131 -52812.2276 309.1786 -12240.0327 -25.4668 454469.1241 -18.0438 -17.9924 LDB: ============= START OF LOAD BALANCING ============== 47278.5 LDB: TIME 47278.5 LOAD: AVG 1.51118 MAX 1.55965 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22846 LDB: TIME 47278.5 LOAD: AVG 1.51118 MAX 1.55965 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22846 LDB: ============== END OF LOAD BALANCING =============== 47278.5 SMD 3319400 -12.9742 -2.5117 -27.26 0 0 -193.137 PRESSURE: 3319400 -11674.3 -418.157 58.1576 -418.157 -11626.7 246.216 61.9568 240.842 -13246 GPRESSURE: 3319400 560.196 -212.339 21.195 -300.616 509.471 78.1139 -77.9752 117.605 -1061.71 PRESSAVG: 3319400 626.51 32.9999 -48.9393 32.9999 447.311 198.994 -43.7143 195.963 -1125.06 GPRESSAVG: 3319400 621.189 24.1235 -49.0818 46.4292 449.863 190.628 -44.2803 192.884 -1113.96 ENERGY: 3319400 6369.8468 12220.4556 4972.8008 233.3441 -113483.9566 1263.5578 0.6918 0.0000 35498.0949 -52925.1648 311.0122 -88423.2596 -52735.0539 309.7158 -12182.3183 2.6535 455042.3509 -17.0789 -14.3039 SMD 3319500 -13.4521 -2.71432 -27.1967 0 0 -215.494 PRESSURE: 3319500 -11758.8 -190.92 -16.2744 -190.92 -11830.9 459.815 -19.1392 453.504 -13039.1 GPRESSURE: 3319500 557.816 -115.619 -67.5748 -12.0848 299.326 208.46 -7.23843 203.683 -983.292 PRESSAVG: 3319500 704.402 -131.191 115.555 -131.191 411.259 46.2546 115.331 36.1746 -1149.02 GPRESSAVG: 3319500 691.981 -121.601 116.779 -131.116 421.949 52.0159 110.456 37.442 -1152.94 ENERGY: 3319500 6361.3920 12171.0116 4962.4354 253.4092 -113333.7573 1131.7087 0.8307 0.0000 35519.4816 -52933.4881 311.1996 -88452.9697 -52740.7105 309.9198 -12209.5813 -42.0501 455101.6670 -11.1182 -13.0018 SMD 3319600 -13.5418 -3.13567 -26.9452 0 0 -303.216 PRESSURE: 3319600 -11368.5 -134.197 -487.083 -134.197 -11986.7 170.293 -486.048 175.328 -12780.6 GPRESSURE: 3319600 900.003 -319.017 -340.61 -141.538 248.084 124.935 -227.29 72.4397 -946.509 PRESSAVG: 3319600 738.281 -152.37 -19.4969 -152.37 423.813 93.6879 -22.3143 91.1684 -1130.89 GPRESSAVG: 3319600 748.767 -141.598 -13.381 -154.516 416.924 89.6404 -22.0816 95.5037 -1132.54 ENERGY: 3319600 6360.7741 12189.1510 4971.8453 259.4861 -113407.5374 1191.8611 0.5724 0.0000 35450.2736 -52983.5738 310.5932 -88433.8474 -52793.5388 309.8317 -12045.2485 67.1923 455902.7035 10.4013 11.0498 SMD 3319700 -13.6939 -3.11613 -27.017 0 0 -278.604 PRESSURE: 3319700 -11418.2 -297.485 -376.683 -297.485 -12096.8 -31.8037 -374.941 -20.4947 -13050.6 GPRESSURE: 3319700 501.453 -418.46 -213.728 -220.374 1.9098 35.9784 -204.422 98.7249 -1022.47 PRESSAVG: 3319700 838.371 -102.952 -55.0639 -102.952 297.758 39.5122 -52.8754 51.4571 -1186.31 GPRESSAVG: 3319700 832.114 -113.349 -52.6219 -108.129 303.146 34.8353 -46.5945 53.955 -1186.63 ENERGY: 3319700 6478.5842 12201.8126 5002.0977 237.5440 -113003.2458 1002.0786 0.8603 0.0000 35057.9628 -53022.3055 307.1561 -88080.2684 -52836.2994 309.5206 -12188.5200 -173.0361 456697.1596 -16.7272 -17.1223 SMD 3319800 -13.8126 -3.12688 -27.1108 0 0 -246.366 PRESSURE: 3319800 -11401.7 -212.181 -267.537 -212.181 -12123.1 -254.929 -273.593 -254.2 -13159.8 GPRESSURE: 3319800 345.783 -197.213 -216.46 -207.811 35.7385 -293.608 -125.059 -347.994 -1084.35 PRESSAVG: 3319800 700.701 -17.5117 23.0574 -17.5117 303.213 3.88356 17.3737 10.5779 -1032.48 GPRESSAVG: 3319800 707.129 -24.2575 20.2832 -13.1904 299.448 7.01791 18.7318 11.3155 -1027.54 ENERGY: 3319800 6409.8763 12245.0184 4908.1941 259.6143 -113375.7154 1222.5964 0.5673 0.0000 35430.8564 -52898.9922 310.4231 -88329.8486 -52715.7440 309.5882 -12228.2148 -234.2770 455033.3916 -9.5214 -6.9886 SMD 3319900 -14.0718 -2.79366 -27.1091 0 0 -247.318 PRESSURE: 3319900 -11425.2 3.60248 -37.1064 3.60248 -11779.6 -195.877 -40.5426 -195.665 -12983.2 GPRESSURE: 3319900 644.279 132.986 4.0239 174.889 421.291 -7.15417 136.146 -200.331 -873.26 PRESSAVG: 3319900 644.164 18.9381 19.7852 18.9381 248.052 -21.7656 15.2366 -21.6654 -929.65 GPRESSAVG: 3319900 638.289 28.1442 17.3961 16.6576 253.169 -20.1398 22.8607 -34.418 -927.1 ENERGY: 3319900 6308.4156 12296.4450 4953.0818 263.7730 -113041.3712 1036.0279 0.4124 0.0000 35290.2234 -52892.9921 309.1910 -88183.2154 -52694.9509 310.1849 -12062.6919 64.1037 455712.8048 -12.4777 -11.8808 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3320000 -13.9269 -2.23803 -27.7821 0 0 -13.8749 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3320000 -11402.3 105.525 176.164 105.525 -12542.5 -224.218 182.835 -222.333 -12817.9 GPRESSURE: 3320000 1007.6 220.582 228.071 27.4135 49.0877 -96.0783 86.8705 -172.002 -837.212 PRESSAVG: 3320000 692.162 -20.9149 58.7109 -20.9149 332.866 31.8019 58.0242 34.5758 -1001.09 GPRESSAVG: 3320000 700.136 -13.7671 59.7174 -11.914 333.753 34.2079 46.3201 48.7229 -1009.58 TIMING: 3320000 CPU: 47286.9, 0.0229966/step Wall: 47286.9, 0.0229966/step, 25.1621 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320000 6399.6710 12325.9270 4939.6805 241.8116 -113404.4655 1197.6062 0.7233 0.0000 35407.4910 -52891.5548 310.2184 -88299.0458 -52704.2283 309.9585 -12254.2549 73.1597 455839.0668 7.9807 8.1028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3320000 WRITING COORDINATES TO DCD FILE AT STEP 3320000 WRITING COORDINATES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART VELOCITIES SMD 3320100 -13.2776 -2.16485 -27.3865 0 0 -151.643 PRESSURE: 3320100 -11651.6 -14.8683 380.94 -14.8683 -12378.7 212.416 382.239 213.523 -13066.2 GPRESSURE: 3320100 755.6 144.745 242.73 -53.0826 158.625 67.4181 410.202 -120.172 -897.539 PRESSAVG: 3320100 711.939 0.339014 175.318 0.339014 232.36 17.2031 178.227 23.6344 -989.089 GPRESSAVG: 3320100 711.099 -15.1759 175.398 1.49661 224.921 12.0378 181.179 24.8974 -988.651 ENERGY: 3320100 6424.4668 12361.4649 5012.0345 249.8946 -113612.2997 1251.9110 0.6088 0.0000 35367.9939 -52943.9253 309.8724 -88311.9192 -52765.0925 310.4421 -12365.5088 5.5620 455720.1644 -14.9297 -17.5436 SMD 3320200 -13.8872 -2.68516 -26.9846 0 0 -291.619 PRESSURE: 3320200 -12568.7 -186.58 130.712 -186.58 -12497.8 119.231 134.88 120.465 -13047.5 GPRESSURE: 3320200 229.103 97.0969 93.7401 134.579 -230.112 -30.551 321.483 7.30752 -1051.81 PRESSAVG: 3320200 658.171 -52.403 139.375 -52.403 295.927 23.9897 139.943 29.7561 -981.664 GPRESSAVG: 3320200 649.531 -43.6218 146.265 -59.2537 296.215 25.071 149.742 20.0271 -986.156 ENERGY: 3320200 6466.0417 12218.5869 4991.2251 254.1886 -113375.5633 1283.3988 0.7380 0.0000 35196.2585 -52965.1257 308.3677 -88161.3842 -52786.9654 310.0568 -12704.6612 -350.9386 455424.3536 -9.1890 -13.4701 SMD 3320300 -13.7585 -3.23893 -26.9255 0 0 -312.491 PRESSURE: 3320300 -11386.5 -271.265 32.2026 -271.265 -11526.7 -235.337 30.4053 -230.839 -12499.1 GPRESSURE: 3320300 1075.52 -152.53 -47.8007 -148.796 685.131 -75.7788 140.412 -155.274 -500.227 PRESSAVG: 3320300 592.567 -22.0146 77.3287 -22.0146 500.218 -20.2195 79.1715 -17.2656 -1060.25 GPRESSAVG: 3320300 592.154 -30.0662 69.1411 -19.9667 501.276 -19.0208 79.5373 -13.6931 -1058.31 ENERGY: 3320300 6359.8782 12228.9938 4985.6596 248.7592 -113563.7761 1437.3162 1.1612 0.0000 35353.6684 -52948.3395 309.7469 -88302.0079 -52756.5206 309.9383 -11804.0918 420.1418 455012.7187 10.8463 11.7063 SMD 3320400 -13.4197 -3.4724 -26.7111 0 0 -387.31 PRESSURE: 3320400 -11868.1 -187.557 -88.4123 -187.557 -12161.3 108.849 -87.7194 118.63 -13375.4 GPRESSURE: 3320400 362.518 -122.946 196.871 -144.831 -10.2481 101.265 117.707 22.488 -1352.57 PRESSAVG: 3320400 651.99 -116.78 -64.6708 -116.78 324.992 -124.671 -66.3765 -120.039 -951.818 GPRESSAVG: 3320400 656.669 -111.841 -53.289 -108.356 321.485 -123.434 -85.5982 -111.892 -949.986 ENERGY: 3320400 6497.2368 12202.9370 4967.6733 231.6279 -113612.2400 1349.8033 1.5501 0.0000 35339.7088 -53021.7028 309.6245 -88361.4116 -52824.1421 310.0847 -12468.2879 -333.4346 455443.7640 8.3877 9.3894 SMD 3320500 -13.2954 -3.68038 -26.5377 0 0 -447.91 PRESSURE: 3320500 -11698.8 -141.356 415.206 -141.356 -11617.1 195.406 419.636 200.849 -13003.5 GPRESSURE: 3320500 510.705 9.90364 441.673 -51.3484 555.759 118.724 592.742 131.055 -952.271 PRESSAVG: 3320500 782.573 -119.894 158.573 -119.894 349.644 -12.7782 163.558 -5.21284 -1145.16 GPRESSAVG: 3320500 782.163 -124.746 150.232 -131.373 356.498 -7.66392 183.819 -11.2189 -1142.48 ENERGY: 3320500 6366.5344 12270.1821 4962.9651 253.0101 -113488.0588 1280.7331 1.2604 0.0000 35305.9953 -53047.3782 309.3292 -88353.3735 -52860.8189 310.0857 -12106.4762 38.0643 454924.7410 -4.3154 -1.2714 SMD 3320600 -13.6771 -3.25825 -26.8909 0 0 -325.534 PRESSURE: 3320600 -10764.3 -143.296 -47.1534 -143.296 -10995.3 -202.121 -49.4098 -195.391 -12662.1 GPRESSURE: 3320600 1192.95 -170.951 53.841 -201.987 851.316 -185.544 -74.9601 80.7721 -677.431 PRESSAVG: 3320600 683.27 -21.6728 78.8533 -21.6728 412.975 48.8671 79.6644 56.9032 -1085.56 GPRESSAVG: 3320600 685.188 -26.6565 79.5341 -17.0069 411.972 43.7446 74.1578 54.8411 -1094.28 ENERGY: 3320600 6341.1784 12344.2132 4961.7045 268.8046 -113406.7215 1258.5982 1.6277 0.0000 35206.3632 -53024.2317 308.4563 -88230.5949 -52841.8481 310.0019 -11473.8873 455.6120 453736.9746 3.5603 0.9612 SMD 3320700 -14.1741 -2.96907 -27.1473 0 0 -236.834 PRESSURE: 3320700 -11981.9 11.1965 79.3859 11.1965 -11978 -560.501 85.0571 -557.875 -13748.5 GPRESSURE: 3320700 287.583 48.8162 12.6522 -65.2408 247.993 -239.687 -58.8792 -78.4718 -1556.42 PRESSAVG: 3320700 743.636 -106.223 -77.1169 -106.223 378.612 -51.8115 -72.7373 -47.5249 -1123.75 GPRESSAVG: 3320700 744.423 -98.8067 -69.9802 -102.211 377.94 -44.8747 -74.2402 -46.818 -1113.03 ENERGY: 3320700 6459.8703 12202.3599 4975.0550 238.2274 -113093.0395 959.1591 1.2004 0.0000 35178.9307 -53078.2367 308.2159 -88257.1674 -52889.8282 309.1385 -12569.4358 -340.2811 454345.1495 -0.5003 3.1116 SMD 3320800 -13.7764 -2.8349 -27.4821 0 0 -120.854 PRESSURE: 3320800 -11902.2 84.6793 260.872 84.6793 -12085.3 107.92 267.313 107.777 -13529.3 GPRESSURE: 3320800 526.361 -32.1375 213.968 -78.4513 209 56.1312 159.267 289.469 -1375.35 PRESSAVG: 3320800 695.76 -27.2296 3.64231 -27.2296 341.938 81.1143 11.0759 81.3043 -988.164 GPRESSAVG: 3320800 693.741 -30.0322 -2.38188 -23.2785 347.941 81.6327 11.6403 91.7425 -992.936 ENERGY: 3320800 6469.0210 12201.1915 4965.9728 250.6472 -113328.2380 1043.4682 1.1774 0.0000 35340.0041 -53056.7556 309.6271 -88396.7597 -52859.8375 309.6712 -12505.5668 -213.3294 454697.7512 16.5113 16.2486 SMD 3320900 -13.3266 -2.85543 -27.1127 0 0 -249.545 PRESSURE: 3320900 -11554.1 -107.875 -170.902 -107.875 -11690.8 173.013 -161.267 170.194 -12667.2 GPRESSURE: 3320900 480.687 -58.242 -131.019 -129.209 601.534 13.0443 -193.51 16.2281 -671.368 PRESSAVG: 3320900 720.708 1.89229 59.0611 1.89229 431.875 56.675 66.2328 56.3041 -1109.28 GPRESSAVG: 3320900 718.768 8.2343 49.4748 -15.1448 429.796 52.7104 63.1461 46.8032 -1111.17 ENERGY: 3320900 6375.7835 12161.9520 4926.3486 225.1276 -113486.6132 1310.3580 0.7326 0.0000 35426.2343 -53060.0766 310.3826 -88486.3108 -52869.4520 310.0542 -11970.6969 136.9509 454746.8968 14.4349 12.4632 SMD 3321000 -13.3645 -2.63197 -27.0055 0 0 -287.118 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3321000 -11633.2 -387.241 -156.886 -387.241 -12271.2 -182.16 -144.091 -177.474 -12882.8 GPRESSURE: 3321000 388.797 -99.2679 -8.37035 -96.2571 75.0624 -112.106 -52.8297 -92.5162 -1096 PRESSAVG: 3321000 603.137 -26.6287 12.2665 -26.6287 349.766 -115.657 25.0291 -114.068 -974.851 GPRESSAVG: 3321000 607.924 -27.7573 25.0906 -22.6141 360.731 -121.913 24.9728 -115 -976.554 TIMING: 3321000 CPU: 47309.9, 0.0229792/step Wall: 47309.9, 0.0229792/step, 25.1367 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3321000 6518.3313 12248.9832 4984.5669 240.1288 -113420.9820 1186.6491 1.6070 0.0000 35217.4261 -53023.2896 308.5532 -88240.7156 -52840.1727 309.4702 -12262.3829 -210.7140 455319.5557 -7.3157 -2.6331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3321000 WRITING COORDINATES TO DCD FILE AT STEP 3321000 WRITING COORDINATES TO RESTART FILE AT STEP 3321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3321000 FINISHED WRITING RESTART VELOCITIES SMD 3321100 -13.9474 -2.58585 -27.1011 0 0 -254.259 PRESSURE: 3321100 -11053 -444.344 131.916 -444.344 -11802.4 -253.562 142.158 -250.245 -12480.4 GPRESSURE: 3321100 1112.63 -158.642 -13.2921 -164.5 663.174 -117.017 -15.9096 -245.69 -438.548 PRESSAVG: 3321100 623.048 34.0435 85.3666 34.0435 438.207 -40.921 94.246 -37.1985 -1049.38 GPRESSAVG: 3321100 629.619 33.4708 89.1488 52.9585 422.527 -44.6699 89.1678 -32.806 -1039.94 ENERGY: 3321100 6390.8384 12188.1762 4980.4548 255.9274 -113475.7618 1270.1704 0.8261 0.0000 35293.1013 -53096.2673 309.2162 -88389.3685 -52911.7849 310.0336 -11778.5758 445.7506 454349.3103 3.9579 4.0674 SMD 3321200 -13.863 -3.27371 -26.6824 0 0 -400.075 PRESSURE: 3321200 -12562.1 -407.079 3.72898 -407.079 -12095.6 10.1593 17.9584 18.4874 -13226.6 GPRESSURE: 3321200 48.508 -293.714 -88.9235 -230.724 360.868 146.085 -45.9808 -33.5009 -1073.15 PRESSAVG: 3321200 527.136 -62.6866 51.0887 -62.6866 393.299 -16.0163 64.4773 -8.48945 -944.41 GPRESSAVG: 3321200 523.04 -66.0606 45.1916 -76.9144 399.581 -2.92574 75.794 -10.2223 -951.517 ENERGY: 3321200 6500.3412 12077.7158 5014.4233 259.4964 -113232.0167 966.1738 1.0862 0.0000 35288.8012 -53123.9788 309.1785 -88412.7800 -52936.2662 309.2400 -12628.0959 -221.2595 454585.0894 -7.9916 -9.6321 SMD 3321300 -13.5176 -3.09002 -26.4894 0 0 -467.466 PRESSURE: 3321300 -12316.8 -252.614 29.9201 -252.614 -12159.5 17.3035 49.7989 26.2237 -13650.4 GPRESSURE: 3321300 279.172 6.89783 162.057 -82.6353 278.861 -112.42 78.0645 -116.044 -1384.75 PRESSAVG: 3321300 686.847 -52.8118 27.7274 -52.8118 461.553 26.9071 45.7453 37.1962 -1067.4 GPRESSAVG: 3321300 678.745 -51.8817 26.6517 -53.6956 458.243 12.1997 46.6503 38.4645 -1065.85 ENERGY: 3321300 6398.1281 12215.2694 4990.8371 249.2434 -113165.2490 1040.5174 1.7267 0.0000 35098.4172 -53171.1098 307.5105 -88269.5269 -52984.2888 308.9912 -12708.8791 -275.5718 454899.3075 27.0009 23.7130 SMD 3321400 -13.7071 -2.65258 -26.6112 0 0 -425.495 PRESSURE: 3321400 -11361.9 -359.014 -13.0661 -359.014 -11634.8 -120.375 1.05984 -114.341 -12896.9 GPRESSURE: 3321400 770.46 -165.774 -115.354 -66.5553 509.882 -70.3965 69.3226 -308.712 -675.078 PRESSAVG: 3321400 688.335 -39.5829 74.3638 -39.5829 371.02 -35.2583 89.8153 -24.5832 -1084.95 GPRESSAVG: 3321400 690.983 -33.8691 70.9594 -41.4023 371.711 -27.0888 86.3112 -23.7503 -1089.68 ENERGY: 3321400 6396.9721 12224.8044 4964.5411 275.1418 -113347.6510 1099.2445 1.6538 0.0000 35235.6242 -53149.6692 308.7126 -88385.2934 -52963.8440 309.2765 -11964.5352 201.7546 453497.0932 -8.5315 -8.9948 SMD 3321500 -13.3876 -2.6801 -26.6468 0 0 -413.475 PRESSURE: 3321500 -11103.6 -264.674 -274.346 -264.674 -11819.3 395.306 -253.531 396.996 -12812 GPRESSURE: 3321500 992.714 -251.725 -288.028 -158.818 466.288 373.024 -179.571 184.296 -608.017 PRESSAVG: 3321500 637.12 -69.4539 55.557 -69.4539 413.096 -16.8714 72.6466 -13.1217 -1113.16 GPRESSAVG: 3321500 638.448 -79.5852 56.8407 -62.9249 411.227 -16.5657 70.0359 -18.0978 -1110.45 ENERGY: 3321500 6488.1964 12169.9769 4964.7240 248.6279 -113620.3177 1353.7840 2.3470 0.0000 35261.7592 -53130.9023 308.9416 -88392.6615 -52948.1057 309.8984 -11911.6502 283.6615 452773.2958 -20.9814 -20.2569 SMD 3321600 -13.6323 -2.41803 -27.1586 0 0 -236.022 PRESSURE: 3321600 -11696.4 285.895 -424.049 285.895 -12625.2 283.21 -404.603 280.644 -13353.3 GPRESSURE: 3321600 429.347 116.359 -85.9498 57.1516 -295.019 -11.5162 -256.572 -55.9569 -1605.52 PRESSAVG: 3321600 686.516 -35.9442 -23.9765 -35.9442 381.256 42.1648 -5.71086 37.4609 -1011.54 GPRESSAVG: 3321600 686.975 -29.4194 -23.5209 -44.082 387.49 47.9736 -2.5652 34.593 -1011.43 ENERGY: 3321600 6413.3930 12192.2043 4980.0024 253.8991 -113342.9671 868.0296 2.1314 0.0000 35357.3499 -53275.9574 309.7791 -88633.3073 -53087.9708 309.2281 -12558.2984 -490.3986 453755.9925 18.7424 21.0110 SMD 3321700 -13.5907 -2.45843 -26.8903 0 0 -329.569 PRESSURE: 3321700 -11380.5 -53.4198 61.6462 -53.4198 -12168.4 427.814 78.0705 427.936 -12818.1 GPRESSURE: 3321700 841.46 20.1085 54.2809 18.7615 347.128 198.551 212.431 112.827 -902.383 PRESSAVG: 3321700 654.297 -19.848 -57.3599 -19.848 310.673 102.825 -40.3108 99.6572 -1033.32 GPRESSAVG: 3321700 645.165 -16.5663 -62.4448 -9.96589 314.878 94.4053 -33.543 94.2524 -1031.14 ENERGY: 3321700 6411.3945 12239.4225 4959.0274 244.3028 -113452.6093 1161.7275 2.7701 0.0000 35207.1639 -53226.8006 308.4633 -88433.9645 -53043.9998 308.8505 -12122.3162 95.4016 454003.2444 -22.7842 -23.6979 SMD 3321800 -13.6057 -2.68934 -26.8078 0 0 -358.58 PRESSURE: 3321800 -11664.5 -147.495 63.3854 -147.495 -11692.4 -90.7172 79.9846 -92.0138 -12885 GPRESSURE: 3321800 711.231 -153.812 27.5801 -51.4254 584.113 -140.132 31.604 -214.444 -827.342 PRESSAVG: 3321800 647.731 2.30162 120.304 2.30162 428.728 72.858 138.253 73.8635 -1065.43 GPRESSAVG: 3321800 654.523 -2.68482 122.99 1.03729 421.869 77.3596 124.441 91.076 -1060.68 ENERGY: 3321800 6404.7450 12178.7028 4969.6754 236.6310 -113494.5980 1293.7165 1.3226 0.0000 35163.3846 -53246.4201 308.0797 -88409.8047 -53061.8113 308.8942 -12080.6362 156.0008 454429.9567 3.6768 5.2358 SMD 3321900 -13.6253 -3.04558 -26.9488 0 0 -309.96 PRESSURE: 3321900 -11921.6 -405.222 210.573 -405.222 -11901.2 -137.867 231.837 -134.496 -13176.3 GPRESSURE: 3321900 274.213 -191.834 163.436 -286.74 310.309 -195.416 202.29 -211.663 -1023.83 PRESSAVG: 3321900 591.698 -79.4081 75.6613 -79.4081 429.094 48.0738 92.414 48.3817 -1017.22 GPRESSAVG: 3321900 594.874 -68.6772 78.7817 -89.3099 429.681 48.7741 93.0821 38.4608 -1027.44 ENERGY: 3321900 6425.3654 12146.3808 4950.9117 250.7213 -113208.4375 1072.8825 2.2500 0.0000 35149.3327 -53210.5930 307.9566 -88359.9258 -53032.2969 309.2488 -12333.0361 -146.4368 455265.0730 1.1915 -0.9600 SMD 3322000 -13.575 -3.02725 -27.239 0 0 -209.478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3322000 -10727.3 -621.373 91.6238 -621.373 -11928.2 -246.841 104.663 -257.242 -13197.7 GPRESSURE: 3322000 1276.44 -372.406 -10.6877 -253.752 534.903 -60.1842 205.319 -87.2097 -1118.24 PRESSAVG: 3322000 779.965 -98.1769 5.50379 -98.1769 525.838 42.0861 22.2776 36.5729 -1256.85 GPRESSAVG: 3322000 778.232 -102.302 11.1713 -81.6562 521.476 38.7404 25.0932 40.9077 -1250.41 TIMING: 3322000 CPU: 47332.9, 0.0229441/step Wall: 47332.9, 0.0229441/step, 25.0919 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3322000 6437.9677 12192.0155 5004.7531 258.3798 -113638.3389 1418.3402 0.8008 0.0000 35037.2842 -53288.7976 306.9749 -88326.0819 -53103.4748 308.4375 -11951.0787 231.0342 453697.1728 16.3164 16.4343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3322000 WRITING COORDINATES TO DCD FILE AT STEP 3322000 WRITING COORDINATES TO RESTART FILE AT STEP 3322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3322000 FINISHED WRITING RESTART VELOCITIES SMD 3322100 -13.5307 -2.46952 -27.4167 0 0 -148.101 PRESSURE: 3322100 -11954.6 50.2998 -27.4333 50.2998 -12710.2 -174.164 -24.9659 -178.336 -13584.1 GPRESSURE: 3322100 100.612 62.3727 129.368 36.5104 -252.634 35.7093 69.457 -109.874 -1301.54 PRESSAVG: 3322100 741.808 -149.955 162.154 -149.955 440.242 24.6276 170.017 16.5876 -1133.82 GPRESSAVG: 3322100 744.324 -149.124 144.657 -154.393 437.272 22.1282 173.388 25.2735 -1134.75 ENERGY: 3322100 6494.1478 12292.7433 5021.5320 241.5532 -113598.9426 1051.8894 0.3477 0.0000 35185.2259 -53311.5033 308.2711 -88496.7293 -53123.8403 308.8796 -12749.6386 -484.5222 455392.9649 16.0777 15.6161 SMD 3322200 -13.7986 -2.68858 -27.4007 0 0 -153.986 PRESSURE: 3322200 -11551 48.1711 173.824 48.1711 -11431.1 504.082 180.31 508.191 -13247.6 GPRESSURE: 3322200 742.361 139.802 41.4843 30.5666 779.84 428.614 88.9887 276.629 -665.124 PRESSAVG: 3322200 651.896 -36.3883 50.0895 -36.3883 386.736 94.0199 55.2472 96.1496 -1033.14 GPRESSAVG: 3322200 651.237 -43.4317 62.2146 -39.2544 386.187 110.051 46.8062 79.2178 -1037.61 ENERGY: 3322200 6344.7268 12185.2505 4996.0281 250.1689 -113640.7227 1312.2694 0.3085 0.0000 35335.9375 -53216.0331 309.5915 -88551.9706 -53027.3753 309.1028 -12076.5833 285.6924 454957.6831 1.8310 -0.0622 SMD 3322300 -13.7895 -2.74533 -27.1227 0 0 -250.938 PRESSURE: 3322300 -11961.9 -355.232 118.682 -355.232 -10955 109.861 118.525 111.155 -13324.3 GPRESSURE: 3322300 73.2694 -12.8394 -25.2328 -70.9387 702.677 92.6546 215.919 47.9535 -1246.98 PRESSAVG: 3322300 598.747 -58.0119 49.7893 -58.0119 517.694 64.4309 53.2701 67.4254 -1168.27 GPRESSAVG: 3322300 603.868 -54.0436 54.3374 -57.6694 513.785 49.9243 53.6952 72.6046 -1169.89 ENERGY: 3322300 6471.0691 12263.2469 5024.8055 244.0217 -113399.4109 1059.9680 0.3375 0.0000 35140.5942 -53195.3682 307.8800 -88335.9623 -53022.2023 309.4405 -12080.3931 -157.0110 454423.9902 -17.2773 -17.4112 SMD 3322400 -13.7497 -2.54604 -27.6389 0 0 -71.9417 PRESSURE: 3322400 -12058.2 -432.833 93.0503 -432.833 -11925 -219.211 96.2586 -213.005 -13321.2 GPRESSURE: 3322400 143.79 -221.019 63.5192 -265.704 115.566 -92.7151 69.3725 -323.007 -1283.07 PRESSAVG: 3322400 668.882 -104.71 51.4363 -104.71 544.802 -6.26305 52.786 -1.8258 -1163.24 GPRESSAVG: 3322400 669.017 -106.184 40.7879 -100.968 550.149 -8.02086 55.3447 0.252575 -1159.53 ENERGY: 3322400 6396.8302 12141.4412 4970.7292 247.1438 -113324.1537 1072.3830 0.5508 0.0000 35310.2299 -53184.8456 309.3663 -88495.0754 -52990.9091 308.9083 -12434.8182 -341.2377 455078.8872 16.8145 19.8771 SMD 3322500 -13.7612 -2.64549 -27.3837 0 0 -160.935 PRESSURE: 3322500 -12027.7 -405.074 342.225 -405.074 -11457.4 243.359 345.502 256.094 -13361.6 GPRESSURE: 3322500 440.887 -267.084 242.622 -388.809 623.844 234.829 107.454 147.033 -1115.78 PRESSAVG: 3322500 576.163 -133.512 117.102 -133.512 501.599 -30.2013 121.865 -18.3164 -1019.14 GPRESSAVG: 3322500 579.753 -134.204 117.618 -133.768 503.881 -21.6128 120.803 -15.9501 -1020.67 ENERGY: 3322500 6485.6799 12191.7723 4980.6044 247.5241 -113436.8995 1171.8001 1.4364 0.0000 35154.3693 -53203.7130 308.0007 -88358.0823 -53019.3447 309.0518 -12282.2256 -17.0180 455028.5687 19.5421 20.9892 SMD 3322600 -13.638 -2.63373 -26.9179 0 0 -323.113 PRESSURE: 3322600 -10932.2 -297.684 385.139 -297.684 -11149.3 24.4985 381.097 38.7447 -12375.4 GPRESSURE: 3322600 1360.46 -121.358 195.48 -48.4074 958.629 45.377 233.758 135.991 -360.247 PRESSAVG: 3322600 694.423 -110.942 127.399 -110.942 462.679 55.3845 127.652 67.9417 -1170.31 GPRESSAVG: 3322600 684.282 -100.798 132.832 -112.976 467.242 60.2309 129.022 74.0961 -1173.81 ENERGY: 3322600 6447.4122 12141.9261 5057.4571 235.6353 -113689.6630 1498.0554 1.3976 0.0000 35193.3091 -53114.4702 308.3419 -88307.7793 -52935.4860 308.7628 -11485.6212 652.9488 454012.2203 -4.4032 -7.4276 SMD 3322700 -13.7029 -3.08764 -27.0112 0 0 -291.031 PRESSURE: 3322700 -11781.5 -216.922 33.2996 -216.922 -11954.8 145.732 31.0117 152.281 -13394.8 GPRESSURE: 3322700 474.957 -224.629 -60.225 -142.679 295.549 89.6708 24.6911 257.053 -1442.07 PRESSAVG: 3322700 592.274 -154.368 99.7309 -154.368 447.53 89.4298 98.4239 101.748 -1020.55 GPRESSAVG: 3322700 593.454 -164.932 93.681 -155.314 451.66 68.3946 89.8754 101.289 -1020.77 ENERGY: 3322700 6518.2145 12227.9077 5001.6482 243.9604 -113501.1976 1192.6186 0.6495 0.0000 35156.7743 -53159.4245 308.0218 -88316.1987 -52980.4222 309.9000 -12377.0054 -223.8549 454552.6129 6.4193 8.1164 SMD 3322800 -13.6825 -2.71305 -27.0116 0 0 -291.241 PRESSURE: 3322800 -11815.8 24.843 214.881 24.843 -12115.2 265.627 216.833 269.498 -13217.7 GPRESSURE: 3322800 465.079 38.5755 334.546 -141.286 324.908 208.214 314.78 69.7909 -1087.14 PRESSAVG: 3322800 739.723 -109.255 147.731 -109.255 455.802 -50.5898 147.168 -44.9604 -1164.39 GPRESSAVG: 3322800 743.354 -112.007 150.874 -116.575 443.743 -32.7601 150.657 -62.3508 -1159 ENERGY: 3322800 6482.7019 12245.0944 5009.6377 248.5303 -113471.2767 1126.7997 0.3394 0.0000 35117.5606 -53240.6127 307.6782 -88358.1733 -53059.6600 309.4511 -12382.8742 -99.0498 455194.8669 10.3783 9.3657 SMD 3322900 -13.7882 -2.59443 -26.8243 0 0 -356.667 PRESSURE: 3322900 -11031.7 7.6982 4.06708 7.6982 -11255.3 274.944 1.94105 278.884 -12662.8 GPRESSURE: 3322900 982.266 -92.5167 -1.78727 -215.109 859.555 47.3179 311.116 168.8 -398.331 PRESSAVG: 3322900 699.788 55.463 106.561 55.463 403.512 21.8428 106.855 23.1043 -1038.25 GPRESSAVG: 3322900 692.311 59.3664 105.535 51.7751 412.206 13.0183 119.232 33.6835 -1036.33 ENERGY: 3322900 6404.2735 12182.1581 5061.0827 236.6745 -113613.7226 1330.6426 0.5226 0.0000 35176.9073 -53221.4613 308.1982 -88398.3686 -53030.0326 308.6188 -11649.9162 481.1632 453841.7031 21.6831 22.7282 SMD 3323000 -13.7049 -2.44117 -26.9981 0 0 -296.648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3323000 -11430.6 -273.937 450.083 -273.937 -11328.3 177.033 449.055 186.222 -13136.5 GPRESSURE: 3323000 480.676 -28.0445 393.177 -349.478 503.428 -292.359 409.444 -5.01769 -1288.13 PRESSAVG: 3323000 775.947 -13.4664 134.028 -13.4664 370.125 92.9804 133.745 96.4695 -1104.55 GPRESSAVG: 3323000 781.872 -13.0984 127.392 1.1408 367.955 88.2073 137.374 90.278 -1110.25 TIMING: 3323000 CPU: 47355.7, 0.0228514/step Wall: 47355.7, 0.0228514/step, 24.9842 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3323000 6362.7758 12199.5279 4972.6566 241.2570 -113297.3977 1054.9227 1.0495 0.0000 35218.3322 -53246.8759 308.5611 -88465.2081 -53060.2877 308.5561 -11965.1358 -101.3408 455239.6811 13.8394 13.1925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3323000 WRITING COORDINATES TO DCD FILE AT STEP 3323000 WRITING COORDINATES TO RESTART FILE AT STEP 3323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3323000 FINISHED WRITING RESTART VELOCITIES SMD 3323100 -13.703 -2.61687 -27.2748 0 0 -200.851 PRESSURE: 3323100 -11716.5 -281.738 470.105 -281.738 -12016.1 -29.0272 467.586 -20.8627 -13316.1 GPRESSURE: 3323100 656.604 -152.739 331.028 -202.208 331.407 -151.18 322.826 -68.8448 -1504.06 PRESSAVG: 3323100 793.03 -66.6849 148.737 -66.6849 369.167 13.4478 148.209 23.4559 -1165.17 GPRESSAVG: 3323100 796.452 -71.4779 149.103 -69.8882 370.409 29.5967 144.353 28.9893 -1160.46 ENERGY: 3323100 6410.6415 12257.4635 4969.2691 231.4564 -113548.8708 1119.9757 1.5248 0.0000 35290.5363 -53268.0035 309.1937 -88558.5398 -53074.9457 308.6869 -12349.6026 -172.0163 455320.9256 -0.9922 2.1350 SMD 3323200 -13.6525 -2.32935 -27.298 0 0 -193.138 PRESSURE: 3323200 -11700.7 -5.18323 712.724 -5.18323 -12272.4 304.013 721.249 312.055 -13649.1 GPRESSURE: 3323200 541.568 -30.1872 357.794 35.6855 152.467 150.052 396.93 155.258 -1808.5 PRESSAVG: 3323200 691.888 -32.0357 146.504 -32.0357 405.616 47.3668 147.878 59.8747 -1133.63 GPRESSAVG: 3323200 689.532 -32.6599 149.031 -30.8079 407.157 42.0022 140.913 65.4082 -1128.38 ENERGY: 3323200 6441.9864 12259.2756 4917.3973 228.7388 -113508.3969 1202.4913 1.8706 0.0000 35142.1556 -53314.4815 307.8937 -88456.6370 -53131.7971 307.9405 -12540.7126 -371.4878 455322.4017 -12.0416 -10.5627 LDB: ============= START OF LOAD BALANCING ============== 47368 LDB: ============== END OF LOAD BALANCING =============== 47368 SMD 3323300 -13.4478 -2.65738 -27.0077 0 0 -294.341 PRESSURE: 3323300 -11058.8 -401.343 -2.86655 -401.343 -12118 344.312 -3.71062 346.858 -13481.5 GPRESSURE: 3323300 1158.2 -94.7168 85.6974 -338.073 535.538 310.374 -44.6104 435.499 -1118.43 PRESSAVG: 3323300 892.946 -10.9184 110.013 -10.9184 381.577 57.3176 119.412 45.2126 -1247 GPRESSAVG: 3323300 890.04 -2.1763 113.374 -18.2396 383.563 47.8752 119.64 42.0017 -1246.83 ENERGY: 3323300 6458.2464 12153.5876 5003.5182 239.9921 -113488.2324 1224.8834 0.4004 0.0000 35204.6509 -53202.9533 308.4413 -88407.6042 -53019.3822 309.0886 -12219.4275 191.7676 454169.7097 9.1739 8.9257 LDB: ============= START OF LOAD BALANCING ============== 47370.3 LDB: TIME 47370.3 LOAD: AVG 1.51419 MAX 1.55167 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23147 LDB: TIME 47370.3 LOAD: AVG 1.51419 MAX 1.55167 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23147 LDB: ============== END OF LOAD BALANCING =============== 47370.3 SMD 3323400 -13.8835 -2.82234 -27.1235 0 0 -254.473 PRESSURE: 3323400 -11774.4 -135.328 -23.587 -135.328 -12445.3 -116.371 -22.2567 -127.904 -13428 GPRESSURE: 3323400 623.751 -136.863 28.7005 -88.0581 99.5371 18.0536 -105.543 -317.574 -1115.67 PRESSAVG: 3323400 885.314 -131.628 -53.8005 -131.628 333.58 -20.0394 -52.7727 -24.4057 -1133.75 GPRESSAVG: 3323400 880.507 -135.567 -53.5804 -116.94 336.645 -7.58791 -62.7002 -28.8458 -1130.63 ENERGY: 3323400 6432.3693 12177.8698 5028.9314 242.3467 -113682.3955 1415.8701 0.1834 0.0000 35183.2780 -53201.5469 308.2540 -88384.8249 -53016.0112 309.2825 -12549.2432 -130.7940 454814.9623 28.3802 28.8395 SMD 3323500 -13.6845 -2.85941 -26.8752 0 0 -341.067 PRESSURE: 3323500 -11403.4 -249.89 -220.914 -249.89 -11905 3.20249 -217.999 -3.3297 -13540.1 GPRESSURE: 3323500 768.743 -145.484 -345.933 -118.644 436.824 -52.6635 -189.929 82.4485 -1381.4 PRESSAVG: 3323500 790.916 -85.3473 -34.2638 -85.3473 407.613 51.2921 -33.2701 44.1465 -1241.55 GPRESSAVG: 3323500 788.009 -88.3923 -30.3342 -88.0972 400.464 44.8422 -15.7355 53.0088 -1247.17 ENERGY: 3323500 6435.4175 12215.0008 5000.1302 244.8280 -113238.5274 960.5319 0.3066 0.0000 35135.0062 -53247.3062 307.8311 -88382.3124 -53055.7827 308.8131 -12282.8309 -58.6123 454645.0763 -14.3412 -19.5658 SMD 3323600 -13.6766 -2.94088 -27.1021 0 0 -262.58 PRESSURE: 3323600 -11063.6 -109.996 47.1371 -109.996 -12007.7 202.898 49.9228 206.26 -12694.3 GPRESSURE: 3323600 995.439 76.924 4.57027 -102.474 422.66 74.4878 32.6723 110.14 -707.462 PRESSAVG: 3323600 843.993 -53.3037 -7.13697 -53.3037 409.218 96.6861 -4.60425 97.0206 -1229.11 GPRESSAVG: 3323600 854.332 -55.8865 -5.94094 -53.8478 405.325 90.7017 -13.4257 90.0784 -1220.98 ENERGY: 3323600 6429.0300 12282.1263 4982.4497 256.0529 -113419.8274 1140.6810 0.8361 0.0000 35142.0632 -53186.5884 307.8929 -88328.6515 -52994.8269 309.0768 -11921.8575 236.8792 455260.8344 8.0328 12.8927 SMD 3323700 -14.1755 -2.70311 -27.0635 0 0 -276.363 PRESSURE: 3323700 -11294.1 -378.057 -87.6564 -378.057 -11675.7 -193.873 -83.6122 -208.563 -12952.1 GPRESSURE: 3323700 1094.52 -2.7665 -0.0158618 5.76107 495.347 -20.7778 -66.8676 -147.65 -761.107 PRESSAVG: 3323700 730.613 -42.1436 -85.6224 -42.1436 368.457 33.4386 -77.3442 17.4515 -1154.14 GPRESSAVG: 3323700 734.543 -34.4084 -94.2377 -49.4372 374.188 37.8087 -68.1013 17.893 -1160.19 ENERGY: 3323700 6388.2894 12277.1306 5009.5178 249.4831 -113670.8697 1507.2014 1.6163 0.0000 35120.3591 -53117.2721 307.7027 -88237.6312 -52932.8163 308.4438 -11973.9855 276.2515 454442.2910 -18.3577 -17.1529 SMD 3323800 -13.6884 -2.47684 -27.3218 0 0 -186.976 PRESSURE: 3323800 -11437.6 31.3124 -380.556 31.3124 -11778.1 -215.082 -382.563 -220.457 -13305.3 GPRESSURE: 3323800 832.953 -19.6399 -153.17 129.497 597.777 -69.4887 -84.1168 -61.4858 -1160.97 PRESSAVG: 3323800 815.205 -73.6624 49.0231 -73.6624 401.651 -3.23214 49.4829 -9.85394 -1159.94 GPRESSAVG: 3323800 813.155 -85.1242 53.0704 -70.3708 398.374 -2.98186 37.6111 -7.14032 -1167.29 ENERGY: 3323800 6452.0579 12169.7537 5039.9674 241.7578 -113528.6238 1337.5021 0.2388 0.0000 35241.2341 -53046.1120 308.7618 -88287.3461 -52864.7551 309.4440 -12173.6473 89.9200 454368.7022 18.9727 14.7465 SMD 3323900 -13.7721 -2.59907 -27.1278 0 0 -254.727 PRESSURE: 3323900 -12070.1 -44.5692 47.4945 -44.5692 -12688.3 -257.238 46.8658 -262.649 -14228.7 GPRESSURE: 3323900 261.679 16.5714 -91.948 4.52873 -192.368 53.3167 4.1641 15.342 -1938.18 PRESSAVG: 3323900 852.795 10.3998 20.5628 10.3998 374.077 -94.492 19.4073 -95.6532 -1238.02 GPRESSAVG: 3323900 847.991 28.9873 15.9839 9.04991 372.819 -94.1122 24.8488 -88.8878 -1235.89 ENERGY: 3323900 6521.7294 12156.1774 5039.5639 258.8665 -112959.9476 868.4306 0.1622 0.0000 35220.5097 -52894.5079 308.5802 -88115.0176 -52709.0383 308.9293 -12995.6684 -622.9575 456062.0745 -3.7172 -5.0282 SMD 3324000 -13.4494 -3.10968 -27.026 0 0 -290.434 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3324000 -11949.3 -215.154 458.787 -215.154 -11860.7 -264.499 452.429 -273.966 -13129.1 GPRESSURE: 3324000 364.274 -226.344 411.438 -152.996 288.116 34.7568 242.433 -69.5531 -1050.5 PRESSAVG: 3324000 845.252 -95.5924 36.4272 -95.5924 366.809 108.68 30.9236 96.4881 -1171.99 GPRESSAVG: 3324000 848.762 -108.26 42.3133 -97.2401 368.229 106.267 16.2243 86.8675 -1160.5 TIMING: 3324000 CPU: 47378.6, 0.0229139/step Wall: 47378.6, 0.0229139/step, 25.0462 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3324000 6369.3934 12324.6917 5022.9654 238.5468 -113073.1472 931.3953 1.0249 0.0000 35339.5203 -52845.6095 309.6229 -88185.1297 -52658.9816 309.5043 -12313.0334 -132.7022 454834.2481 13.3569 18.8307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3324000 WRITING COORDINATES TO DCD FILE AT STEP 3324000 WRITING COORDINATES TO RESTART FILE AT STEP 3324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3324000 FINISHED WRITING RESTART VELOCITIES SMD 3324100 -13.1433 -3.17213 -27.2085 0 0 -227.376 PRESSURE: 3324100 -11577.5 -177.296 -363.765 -177.296 -11471.2 -177.38 -370.721 -179.074 -12636.8 GPRESSURE: 3324100 769.783 -57.6735 -302.764 -146.748 677.603 -196.306 -0.641557 -7.59 -669.493 PRESSAVG: 3324100 683.106 -120.928 -31.5942 -120.928 490.381 -39.3001 -38.0868 -46.0287 -1163.99 GPRESSAVG: 3324100 679.558 -116.984 -36.0958 -109.351 483.634 -38.2455 -30.0412 -58.1372 -1168.88 ENERGY: 3324100 6475.4838 12164.5649 4968.2741 258.5323 -113518.8732 1301.3383 1.3128 0.0000 35541.8664 -52807.5007 311.3957 -88349.3671 -52619.2898 309.9482 -11895.1695 259.2978 455199.9242 3.1655 -1.8958 SMD 3324200 -13.1013 -2.91383 -27.2379 0 0 -217.507 PRESSURE: 3324200 -11480.7 -230.62 115.466 -230.62 -12048 -336.946 117.653 -338.223 -13334.8 GPRESSURE: 3324200 736.725 -31.9681 56.1444 78.3889 344.421 -82.6085 238.47 -61.7029 -1274.1 PRESSAVG: 3324200 715.17 -142.908 -64.7019 -142.908 378.955 43.949 -65.757 45.1622 -1101.63 GPRESSAVG: 3324200 705.888 -140.639 -69.3376 -147.518 383.481 48.5574 -51.6299 56.1725 -1098.83 ENERGY: 3324200 6511.8663 12307.3407 4969.7768 245.4178 -113215.5386 1174.4779 0.5243 0.0000 35204.4750 -52801.6598 308.4397 -88006.1348 -52616.1271 310.3543 -12287.8158 -64.3165 455815.1274 -2.5020 -3.1540 SMD 3324300 -13.2666 -2.66883 -27.4289 0 0 -151.485 PRESSURE: 3324300 -11601.9 -421.854 281.05 -421.854 -11510.6 -358.496 285.038 -355.101 -13847.1 GPRESSURE: 3324300 507.63 -24.7614 -44.4854 -165.561 333.798 -437.723 199.459 -319.933 -1696.4 PRESSAVG: 3324300 795.094 -91.8894 -6.23929 -91.8894 300.295 -40.9077 -2.13673 -41.1391 -1005.32 GPRESSAVG: 3324300 805.722 -85.735 7.95758 -85.7176 300.699 -42.7737 -8.9227 -42.467 -1010.92 ENERGY: 3324300 6433.8039 12341.0668 4983.4352 244.9959 -113064.1357 999.1102 0.4878 0.0000 35282.2899 -52778.9460 309.1215 -88061.2359 -52589.2594 309.8248 -12319.8570 -284.9920 455973.7267 30.0225 31.8352 SMD 3324400 -13.6628 -3.05555 -27.0765 0 0 -274.256 PRESSURE: 3324400 -11617.6 -123.348 340.592 -123.348 -11134.3 -132.042 345.183 -125.312 -12606.7 GPRESSURE: 3324400 662.281 -137.086 109.077 -125.93 834.721 -63.6865 214.867 -45.3679 -555.841 PRESSAVG: 3324400 710.444 -80.8613 18.0405 -80.8613 432.697 -60.5253 20.2599 -53.9159 -1157.57 GPRESSAVG: 3324400 708.633 -100.117 11.684 -79.5107 431.258 -55.7738 18.2173 -56.6233 -1154.21 ENERGY: 3324400 6414.0315 12303.7329 5005.0849 244.7547 -113441.7048 1318.9784 0.8502 0.0000 35297.0692 -52857.2030 309.2510 -88154.2722 -52668.4742 309.2547 -11786.1874 313.7202 455458.2367 -4.8090 -4.7730 SMD 3324500 -13.6807 -2.8401 -27.4199 0 0 -155.304 PRESSURE: 3324500 -11795.9 -116.057 207.355 -116.057 -11854.3 -165.562 208.897 -159.937 -13047.7 GPRESSURE: 3324500 315.999 207.921 235.294 -78.517 180.205 -148.755 254.901 -22.6319 -1041.65 PRESSAVG: 3324500 673.893 -79.6107 104.428 -79.6107 395.409 -16.4913 105.554 -7.69143 -1163.82 GPRESSAVG: 3324500 678.688 -66.785 93.1177 -96.9404 395.372 -18.6817 105.758 -4.41798 -1170.34 ENERGY: 3324500 6438.7788 12286.8252 4975.9368 240.2354 -113307.0899 1078.5822 0.9829 0.0000 35406.9371 -52878.8113 310.2136 -88285.7484 -52689.7812 309.6984 -12232.6331 -181.8169 455105.1699 -31.5070 -32.0919 SMD 3324600 -13.4975 -2.88387 -27.2025 0 0 -231.206 PRESSURE: 3324600 -11334.8 -297.831 428.257 -297.831 -11432.2 186.103 431.04 187.075 -12788.2 GPRESSURE: 3324600 688.948 -83.979 178.4 -206.285 632.099 169.36 176.121 -106.874 -679.675 PRESSAVG: 3324600 675.418 -19.6365 68.3184 -19.6365 376.222 -0.0523725 69.4912 5.84616 -1033.77 GPRESSAVG: 3324600 677.119 -24.6911 79.3711 2.00667 378.888 -1.73547 50.6415 6.328 -1030.28 ENERGY: 3324600 6348.1332 12351.1622 4954.2886 237.9948 -113542.6064 1334.8992 1.1445 0.0000 35370.8021 -52944.1818 309.8970 -88314.9839 -52754.3049 310.2138 -11851.7413 213.7910 454632.6587 5.9572 8.5742 SMD 3324700 -13.453 -2.77799 -27.434 0 0 -151.123 PRESSURE: 3324700 -12306.3 146.199 73.2223 146.199 -11743.5 -424.573 82.2207 -417.006 -13006.6 GPRESSURE: 3324700 104.597 37.7354 55.3226 11.9138 365.992 -194.214 -2.73286 -309.562 -1066.02 PRESSAVG: 3324700 714.469 7.72024 90.6263 7.72024 436.023 -88.0809 96.9837 -80.9542 -1104.67 GPRESSAVG: 3324700 711.117 5.29303 82.6599 -2.74428 435.506 -80.865 113.15 -78.2014 -1106.54 ENERGY: 3324700 6305.1618 12350.9520 4979.8494 237.6583 -113226.2199 1123.0699 0.8900 0.0000 35223.0031 -53005.6353 308.6020 -88228.6384 -52813.3441 309.7666 -12352.1140 -198.4759 455868.9010 15.2747 13.3623 SMD 3324800 -13.6341 -2.88679 -27.2594 0 0 -212.134 PRESSURE: 3324800 -12048.7 -10.3938 82.9264 -10.3938 -11768.8 1.09355 90.8564 9.67714 -13519.3 GPRESSURE: 3324800 528.612 166.591 37.294 -185.088 457.866 112.077 -39.6649 -29.9528 -1324.34 PRESSAVG: 3324800 504.067 35.9643 158.317 35.9643 405.567 -13.0819 167.355 -3.31581 -952.64 GPRESSAVG: 3324800 503.518 46.369 162.881 34.0553 407.354 -21.2256 169.14 -3.70841 -951.468 ENERGY: 3324800 6343.2060 12266.4615 4963.1190 222.1040 -113087.7810 1120.2809 0.7039 0.0000 35191.2110 -52980.6947 308.3235 -88171.9056 -52786.3174 309.2069 -12445.6121 -112.6210 454860.0833 -14.3354 -13.5320 SMD 3324900 -13.442 -2.73201 -27.4667 0 0 -140.459 PRESSURE: 3324900 -12423.5 -6.92156 -172.148 -6.92156 -11977.2 53.5928 -167.048 51.3545 -12860.9 GPRESSURE: 3324900 247.573 96.2752 64.0183 83.5089 118.171 72.4998 30.4857 -131.723 -1015.58 PRESSAVG: 3324900 574.212 57.1658 88.1752 57.1658 449.309 1.30526 94.2016 3.28233 -1010.1 GPRESSAVG: 3324900 574.978 61.983 93.6358 59.4216 451.849 2.70275 88.4553 4.62191 -1014.58 ENERGY: 3324900 6448.1282 12333.5958 5006.4184 240.3035 -113266.8556 1048.5041 0.7687 0.0000 35239.7194 -52949.4174 308.7485 -88189.1368 -52766.1858 309.8597 -12420.5415 -216.6107 453916.0797 4.4741 4.0839 SMD 3325000 -13.6789 -2.78297 -27.5854 0 0 -99.5714 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3325000 -12403.3 9.42607 -26.6679 9.42607 -11842.3 -65.9115 -14.4083 -58.4049 -12921.3 GPRESSURE: 3325000 111.7 -16.0344 5.89163 129.525 398.605 55.3969 176.151 143.837 -866.689 PRESSAVG: 3325000 651.397 -63.9371 102.301 -63.9371 395.163 -163.337 113.786 -160.863 -1073.12 GPRESSAVG: 3325000 650.857 -66.2738 107.141 -67.4581 394.128 -154.078 113.165 -150.562 -1076.61 TIMING: 3325000 CPU: 47401.6, 0.0229601/step Wall: 47401.6, 0.0229601/step, 25.0903 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3325000 6459.0636 12216.7810 4992.8640 252.2963 -113226.3076 1005.3864 0.8370 0.0000 35209.9524 -53089.1269 308.4877 -88299.0793 -52909.3247 309.8938 -12388.9615 -118.7945 454705.2493 -8.8536 -10.5415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3325000 WRITING COORDINATES TO DCD FILE AT STEP 3325000 WRITING COORDINATES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART VELOCITIES SMD 3325100 -13.3814 -2.93686 -27.5601 0 0 -108.696 PRESSURE: 3325100 -11258 -79.5032 230.933 -79.5032 -11809.9 221.607 246.024 224.227 -13419.5 GPRESSURE: 3325100 944.494 17.949 263.895 159.021 591.616 396.579 200.856 117.995 -1184.12 PRESSAVG: 3325100 721.845 -75.3022 33.3305 -75.3022 418.802 -20.7375 46.3584 -13.7453 -1176.76 GPRESSAVG: 3325100 724.091 -80.735 23.2486 -69.1369 418.996 -31.259 45.435 -20.3881 -1167.23 ENERGY: 3325100 6408.9597 12271.9146 5029.0785 235.1491 -113625.3286 1291.3494 2.1407 0.0000 35259.0572 -53127.6794 308.9179 -88386.7366 -52945.6009 309.6093 -12162.4676 117.3311 454621.6111 -12.0363 -8.0470 SMD 3325200 -13.8652 -3.13384 -27.3751 0 0 -173.303 PRESSURE: 3325200 -11173.7 87.1065 322.266 87.1065 -11969.9 -313.234 336.389 -314.024 -13603.3 GPRESSURE: 3325200 558.757 14.6295 195.308 154.521 77.4418 169.619 220.698 -245.57 -1427.76 PRESSAVG: 3325200 782.079 168.287 25.0015 168.287 352.961 14.0825 39.0054 13.4296 -1139.42 GPRESSAVG: 3325200 780.385 171.37 36.7859 162.658 346.134 19.7898 33.2848 7.6455 -1141.88 ENERGY: 3325200 6236.4071 12174.5770 5048.8399 242.5667 -113217.3492 1033.0308 1.1548 0.0000 35319.6644 -53161.1085 309.4489 -88480.7729 -52969.9763 309.3730 -12248.9499 -263.8550 455270.2034 -1.4614 -5.1216 SMD 3325300 -13.5353 -3.14416 -27.2635 0 0 -212.437 PRESSURE: 3325300 -10929.4 209.477 160.475 209.477 -11657.1 -157.98 172.732 -166.365 -13117.4 GPRESSURE: 3325300 1177.65 128.25 -3.07082 169.001 514.75 -169.081 168.752 -255.292 -1017.93 PRESSAVG: 3325300 800 41.7459 67.4357 41.7459 271.944 -87.3109 78.9765 -92.9994 -1071.39 GPRESSAVG: 3325300 790.95 33.813 64.7643 35.509 279.273 -85.5621 80.7079 -87.9342 -1071.62 ENERGY: 3325300 6403.7467 12203.0453 5052.6046 265.3159 -113544.8411 1244.5325 0.9138 0.0000 35262.2835 -53112.3988 308.9462 -88374.6823 -52930.1067 309.4483 -11901.3217 224.8259 454571.8845 0.1858 -0.4665 SMD 3325400 -13.1373 -3.20877 -27.2765 0 0 -208.272 PRESSURE: 3325400 -11408.5 -49.3425 172.46 -49.3425 -11338.3 240.287 189.175 239.259 -13477.7 GPRESSURE: 3325400 797.039 98.7915 5.17122 19.1317 732.579 163.141 21.2674 54.2795 -1279.18 PRESSAVG: 3325400 734.099 36.0346 153.709 36.0346 253.346 -102.017 171.725 -108.5 -1082.49 GPRESSAVG: 3325400 740.774 43.8555 162.647 39.5267 255.809 -101.379 171.699 -100.126 -1082.31 ENERGY: 3325400 6449.6871 12292.5886 5041.6917 250.0425 -113386.4925 1237.0789 1.2046 0.0000 35044.6546 -53069.5446 307.0395 -88114.1993 -52884.4250 308.3082 -12074.8137 83.4801 454833.2590 -31.6820 -28.5759 SMD 3325500 -13.5375 -2.71153 -27.5435 0 0 -115.856 PRESSURE: 3325500 -11381.8 -164.666 -12.9364 -164.666 -11842.1 101.236 -1.88159 110.247 -13351.8 GPRESSURE: 3325500 833.655 30.3704 -32.0049 -64.2278 288.3 113.149 158.14 -0.0187136 -1162.8 PRESSAVG: 3325500 819.468 108.134 80.0388 108.134 361.13 64.6489 95.0751 69.8493 -1179.55 GPRESSAVG: 3325500 826.616 106.022 71.4764 109.155 364.518 55.9823 110.797 55.2565 -1183.62 ENERGY: 3325500 6456.2763 12268.6113 5000.7230 253.8040 -113323.8990 1190.3962 2.5351 0.0000 35113.0241 -53038.5290 307.6385 -88151.5531 -52853.2282 309.3476 -12191.8968 -13.6142 454857.0740 0.3497 2.5040 SMD 3325600 -13.3054 -2.48947 -27.3337 0 0 -189.072 PRESSURE: 3325600 -10549.6 17.4144 61.3449 17.4144 -12177 -25.8246 67.0167 -18.4864 -13129.5 GPRESSURE: 3325600 1737.7 -35.9692 104.701 21.9416 473.574 48.0777 -11.6958 6.9951 -707.708 PRESSAVG: 3325600 880.773 22.013 33.954 22.013 377.062 120.621 42.8744 128.386 -1214.59 GPRESSAVG: 3325600 871.203 15.9878 30.0514 26.7578 370.712 132.057 45.7366 126.104 -1204.65 ENERGY: 3325600 6419.3748 12335.7732 5004.8211 244.1100 -113655.7981 1315.5260 2.2711 0.0000 35405.7922 -52928.1297 310.2035 -88333.9219 -52746.3699 309.7797 -11952.0311 501.1881 454040.2145 14.4150 12.4229 SMD 3325700 -13.287 -2.38763 -27.8006 0 0 -27.2204 PRESSURE: 3325700 -11105.6 131.16 -64.9334 131.16 -12251.5 219.568 -58.62 229.852 -13524.5 GPRESSURE: 3325700 848.443 125.163 9.11552 44.0751 240.298 48.3722 -47.9229 -31.593 -1278.62 PRESSAVG: 3325700 852.052 -18.3099 162.455 -18.3099 336.524 132.502 185.849 89.3539 -1275.15 GPRESSAVG: 3325700 850.558 -14.7967 162.832 -19.3784 335.792 138.273 166.673 80.6755 -1277.62 ENERGY: 3325700 6489.6674 12312.7438 4965.2080 249.8670 -113157.6063 909.1791 2.3105 0.0000 35319.4372 -52909.1933 309.4469 -88228.6305 -52720.5884 310.5615 -12293.8551 -63.2941 455542.4483 -28.8571 -30.4221 SMD 3325800 -13.5538 -2.29441 -27.5918 0 0 -100.13 PRESSURE: 3325800 -11286.3 -52.6356 -152.487 -52.6356 -12170.8 258.017 -119.08 218.521 -13194.4 GPRESSURE: 3325800 614.332 -121.126 -13.1241 126.239 -113.668 243.601 101.62 40.4153 -1292.7 PRESSAVG: 3325800 900.689 38.0564 57.4979 38.0564 364.979 30.814 71.288 34.1026 -1220.45 GPRESSAVG: 3325800 903.904 39.5732 51.0547 34.4039 359.814 13.0069 80.9112 47.653 -1221.25 ENERGY: 3325800 6520.6698 12265.9959 5022.1472 229.0624 -113326.8199 1168.2863 2.4709 0.0000 35188.4588 -52929.7286 308.2994 -88118.1874 -52744.6226 309.8816 -12217.1582 -264.0135 455094.4836 15.0734 14.1551 SMD 3325900 -12.9615 -2.21102 -27.6747 0 0 -71.672 PRESSURE: 3325900 -11693.7 -299.255 534.919 -299.255 -11929.3 97.8347 552.486 105.426 -13569.4 GPRESSURE: 3325900 573.864 -324.361 330.33 -164.947 146.655 -91.3612 267.268 -30.868 -1563.06 PRESSAVG: 3325900 894.263 -78.5871 106.179 -78.5871 408.103 38.0824 128.208 28.0284 -1187.86 GPRESSAVG: 3325900 901.868 -76.8604 119.94 -81.1893 400.606 47.8952 120.069 35.9658 -1196.65 ENERGY: 3325900 6410.2526 12360.6566 5023.6788 262.8561 -113165.5315 1030.8484 2.9845 0.0000 35091.3781 -52982.8763 307.4488 -88074.2544 -52794.1073 309.8523 -12397.4850 -280.8475 455040.5564 38.1689 35.2733 SMD 3326000 -13.0118 -2.44463 -27.5842 0 0 -103.44 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3326000 -11397.6 -296.966 603.83 -296.966 -11577.1 -180.26 606.261 -179.868 -13292.2 GPRESSURE: 3326000 712.893 -245.648 388.413 -38.7131 257.053 -276.72 395.648 -271.879 -1078.13 PRESSAVG: 3326000 887.966 -146.489 59.1568 -146.489 229.934 148.337 71.303 148.757 -1186.96 GPRESSAVG: 3326000 890.161 -156.407 56.4103 -130.254 238.533 145.402 74.9854 143.404 -1185.84 TIMING: 3326000 CPU: 47424.6, 0.0230393/step Wall: 47424.6, 0.0230393/step, 25.1705 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3326000 6234.8124 12292.6410 5004.7473 240.9427 -113310.6501 1094.3217 0.9044 0.0000 35336.5405 -53105.7401 309.5968 -88442.2806 -52911.5967 310.3668 -12088.9652 -36.0615 454546.5067 -23.0207 -19.0487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3326000 WRITING COORDINATES TO DCD FILE AT STEP 3326000 WRITING COORDINATES TO RESTART FILE AT STEP 3326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3326000 FINISHED WRITING RESTART VELOCITIES SMD 3326100 -12.6192 -2.52835 -27.3608 0 0 -181.393 PRESSURE: 3326100 -11883.3 -42.0151 49.5591 -42.0151 -12206.5 -107.311 57.1404 -113.708 -13821.7 GPRESSURE: 3326100 519.111 -81.6868 242.424 60.0819 -231.918 -44.2095 212.073 -114.527 -1524.76 PRESSAVG: 3326100 818.878 16.1926 175.568 16.1926 489.435 39.3097 181.1 37.4231 -1256.18 GPRESSAVG: 3326100 809.033 23.7074 161.762 9.91505 484.938 37.1166 181.029 39.9327 -1243.74 ENERGY: 3326100 6442.4520 12197.0493 5019.0955 242.6060 -113274.9043 921.7082 0.5402 0.0000 35300.7148 -53150.7383 309.2829 -88451.4531 -52962.3651 309.7579 -12637.1604 -412.5222 454370.0858 17.3786 16.7425 SMD 3326200 -12.7442 -2.45983 -27.6277 0 0 -89.0355 PRESSURE: 3326200 -11845.1 -130.825 -68.7428 -130.825 -11653.9 -61.9058 -63.162 -51.9704 -13714.2 GPRESSURE: 3326200 645.994 -284.149 21.764 -21.6031 333.926 -26.6119 32.367 24.7023 -1373.28 PRESSAVG: 3326200 810.187 87.0654 83.1318 87.0654 420.58 37.34 91.6094 38.7498 -1208.01 GPRESSAVG: 3326200 809.222 91.3996 85.3892 83.3851 422.107 36.957 94.1859 34.6709 -1216.96 ENERGY: 3326200 6298.0851 12273.2337 5031.5740 228.1174 -113263.4002 999.5878 1.0369 0.0000 35158.5904 -53273.1749 308.0377 -88431.7653 -53089.5878 308.4459 -12404.3551 -131.1207 454605.2732 7.5844 4.7913 SMD 3326300 -13.0807 -2.36334 -27.4272 0 0 -159.049 PRESSURE: 3326300 -11473.6 -328.677 9.70144 -328.677 -11510.6 147.224 9.87575 148.367 -13608.7 GPRESSURE: 3326300 718.418 -88.6521 -125.763 -44.2479 406.434 201.89 -19.2846 211.12 -1584.1 PRESSAVG: 3326300 758.199 6.87566 -11.7102 6.87566 434.671 -85.4537 -9.37184 -78.075 -1157.69 GPRESSAVG: 3326300 757.606 3.7865 -0.450862 6.30425 442.163 -87.6788 -19.8107 -73.2706 -1157.68 ENERGY: 3326300 6346.7046 12131.5594 5006.2757 248.9991 -113219.3698 1014.9803 1.8422 0.0000 35151.9913 -53317.0173 307.9799 -88469.0085 -53126.3269 308.6517 -12197.6185 -153.0823 454316.4024 11.7266 14.0295 SMD 3326400 -12.934 -2.37413 -27.4241 0 0 -160.477 PRESSURE: 3326400 -11595.6 -304.111 35.3026 -304.111 -11055 -305.211 36.5249 -305.638 -13746.6 GPRESSURE: 3326400 476.447 -196.488 55.7547 -217.635 871.64 -172.768 147.049 -213.095 -1600.98 PRESSAVG: 3326400 800.28 -75.0323 139.805 -75.0323 564.601 32.1673 151.124 12.7196 -1349.37 GPRESSAVG: 3326400 791.624 -77.8027 129.349 -61.9804 557.932 48.43 162.167 -2.27631 -1341.34 ENERGY: 3326400 6376.9419 12257.4731 4973.6782 246.4851 -113381.4690 1187.7597 0.7255 0.0000 35033.2488 -53305.1566 306.9395 -88338.4055 -53116.9483 308.7693 -12132.4252 -84.2976 454550.3031 5.1708 2.7371 SMD 3326500 -13.0568 -2.1869 -27.5679 0 0 -110.848 PRESSURE: 3326500 -11134.4 -158.638 241.231 -158.638 -11704.4 67.522 247.958 37.1862 -12989.1 GPRESSURE: 3326500 902.599 -261.597 358.312 -315.996 840.069 -53.2313 302.678 -21.3543 -673.678 PRESSAVG: 3326500 729.322 -110.429 59.5978 -110.429 632.854 -172.928 57.5494 -180.436 -1288.34 GPRESSAVG: 3326500 731.127 -108.414 56.0837 -131.097 634.107 -186.858 60.9267 -163.183 -1288.68 ENERGY: 3326500 6292.7554 12314.6090 5019.7443 236.7066 -113754.4579 1292.4137 1.1666 0.0000 35343.4536 -53253.6087 309.6574 -88597.0623 -53062.2347 308.5674 -11942.6295 356.3300 454622.9862 24.6123 25.5187 SMD 3326600 -12.875 -2.1925 -27.8603 0 0 -9.63495 PRESSURE: 3326600 -10564.3 -215.367 -307.931 -215.367 -11792.3 -289.377 -311.476 -305.926 -13048.4 GPRESSURE: 3326600 1105.62 -61.4805 -315.096 -0.702905 616.407 -313.418 -147.815 -241.896 -781.219 PRESSAVG: 3326600 623.465 -65.3306 37.8539 -65.3306 526.573 -76.5815 42.6498 -105.864 -1227.35 GPRESSAVG: 3326600 626.49 -69.8507 51.5744 -55.6765 534.02 -70.0457 27.8052 -120.578 -1238.55 ENERGY: 3326600 6378.1333 12264.1676 5029.8947 229.9631 -113515.1854 1376.9113 1.6434 0.0000 34994.4619 -53240.0100 306.5997 -88234.4720 -53056.8784 308.6149 -11801.6436 313.6045 454987.6834 -25.7714 -26.0120 SMD 3326700 -13.1535 -2.31257 -28.1011 0 -0 73.6862 PRESSURE: 3326700 -11416.5 -407.359 -287.328 -407.359 -11891.2 136.12 -284.635 123.876 -13790.8 GPRESSURE: 3326700 493.263 -192.131 -148.746 -124.956 345.196 77.2818 -96.9432 285.865 -1549.45 PRESSAVG: 3326700 767.86 -38.9924 17.3386 -38.9924 488.304 15.5841 21.7679 -4.93014 -1181.58 GPRESSAVG: 3326700 774.939 -32.1327 8.45254 -38.3113 476.175 18.0281 35.5027 -6.0522 -1181.64 ENERGY: 3326700 6506.3530 12176.4852 5017.7911 260.5344 -113416.9811 1134.4553 1.2238 0.0000 35117.8344 -53202.3039 307.6806 -88320.1383 -53023.1666 308.1441 -12366.1716 -236.9979 456333.0507 24.8603 23.1576 SMD 3326800 -13.0301 -2.25611 -28.2797 0 -0 135.388 PRESSURE: 3326800 -11783.8 55.6753 159.682 55.6753 -12002.1 -112.71 154.715 -130.854 -13338.7 GPRESSURE: 3326800 303.307 153.231 87.704 30.5572 163.033 -102.586 128.95 -9.02413 -1579.52 PRESSAVG: 3326800 724.97 -130.752 51.5071 -130.752 436.126 22.5773 53.0883 3.08588 -1133.77 GPRESSAVG: 3326800 729.811 -126.035 50.275 -132.815 438.557 17.558 54.4431 9.23082 -1131.27 ENERGY: 3326800 6331.9617 12264.6145 5036.0201 232.9969 -113177.7176 915.9724 1.5644 0.0000 35142.4671 -53252.1205 307.8964 -88394.5876 -53062.9139 308.3446 -12374.8538 -371.0592 456166.8020 9.1074 12.3657 SMD 3326900 -12.9789 -2.20265 -27.7771 0 0 -39.5561 PRESSURE: 3326900 -11642 186.66 74.6214 186.66 -12383.9 -8.55796 82.9977 -35.4913 -13335.8 GPRESSURE: 3326900 567.233 107.558 10.4617 303.087 5.02269 52.6027 91.3898 88.9833 -1439.26 PRESSAVG: 3326900 757.714 0.637801 17.8779 0.637801 390.152 42.0586 21.6667 16.5508 -1177.8 GPRESSAVG: 3326900 752.079 -7.75771 15.2357 -6.56081 399.668 38.6503 14.635 21.3606 -1180.59 ENERGY: 3326900 6353.7103 12253.2697 5055.9746 245.9752 -113498.8902 1208.9567 1.5443 0.0000 35144.4965 -53234.9629 307.9142 -88379.4594 -53044.5312 308.0152 -12453.8782 -289.0028 455653.6417 -9.9791 -9.6139 SMD 3327000 -12.7043 -2.23537 -27.5277 0 0 -126.563 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3327000 -11731.4 -440.726 -55.2059 -440.726 -11968.2 -7.31234 -53.7587 -14.3259 -12917.6 GPRESSURE: 3327000 438.393 -223.521 144.403 -137.41 563.166 123.134 -10.889 -41.1251 -914.163 PRESSAVG: 3327000 828.122 -85.2609 -69.3935 -85.2609 265.007 67.633 -64.0938 45.4884 -1029.42 GPRESSAVG: 3327000 817.971 -80.1704 -74.8542 -85.4656 257.327 72.1487 -56.4382 41.6562 -1019.34 TIMING: 3327000 CPU: 47447.6, 0.0229257/step Wall: 47447.6, 0.0229257/step, 25.04 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3327000 6393.4625 12179.6643 4982.0922 278.5298 -113399.0204 1102.5108 1.1580 0.0000 35227.6182 -53233.9846 308.6425 -88461.6028 -53046.2980 309.2639 -12205.7669 29.1322 455375.6198 21.2379 18.6514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3327000 WRITING COORDINATES TO DCD FILE AT STEP 3327000 WRITING COORDINATES TO RESTART FILE AT STEP 3327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3327000 FINISHED WRITING RESTART VELOCITIES SMD 3327100 -12.6252 -2.17002 -27.0885 0 0 -279.474 PRESSURE: 3327100 -11751.8 -352.13 -113.55 -352.13 -12162.3 20.961 -109.618 9.23014 -12628.9 GPRESSURE: 3327100 608.882 -151.324 -6.84343 -163.61 119.628 67.8182 -141.245 115.806 -806.14 PRESSAVG: 3327100 628.873 -93.6769 61.6678 -93.6769 385.723 -5.45835 71.8756 -35.0298 -990.261 GPRESSAVG: 3327100 633.163 -94.533 71.8221 -83.1453 380.665 -8.59902 65.8422 -34.7755 -1007.53 ENERGY: 3327100 6456.2431 12205.3522 5001.8315 242.9937 -113167.7106 976.0646 0.6701 0.0000 34963.0398 -53321.5157 306.3244 -88284.5555 -53139.4080 308.4227 -12180.9944 -25.8768 456009.4445 8.1120 2.1002 SMD 3327200 -13.1312 -2.12018 -27.5698 0 0 -112.626 PRESSURE: 3327200 -11232.3 61.7828 -278.228 61.7828 -11689.2 239.854 -258.605 180.931 -13353.1 GPRESSURE: 3327200 882.837 20.2469 -58.524 -75.2986 452.279 412.305 109.334 311.207 -1378.97 PRESSAVG: 3327200 688.679 -81.308 90.6313 -81.308 262.189 107.294 94.5624 86.4233 -1037.27 GPRESSAVG: 3327200 690.203 -79.1574 86.7934 -81.8578 256.222 111.767 100.583 85.2774 -1032.06 ENERGY: 3327200 6318.5915 12182.6704 5012.7871 229.0318 -113280.6028 1054.8039 0.9772 0.0000 35222.8080 -53258.9329 308.6003 -88481.7409 -53069.0634 308.1750 -12091.5290 -14.6170 455969.6528 -28.8013 -28.5451 LDB: ============= START OF LOAD BALANCING ============== 47459.8 LDB: ============== END OF LOAD BALANCING =============== 47459.8 SMD 3327300 -13.5591 -2.54393 -27.8355 0 0 -20.6562 PRESSURE: 3327300 -10925.2 -35.7847 20.5059 -35.7847 -11103.3 411.712 17.8159 404.383 -12674 GPRESSURE: 3327300 1024.37 -174.15 121.231 45.6782 798.313 212.269 -17.7861 169.383 -586.181 PRESSAVG: 3327300 836.412 -108.946 55.506 -108.946 358.134 279.731 61.3653 250.545 -1114.87 GPRESSAVG: 3327300 842.95 -105.788 63.0961 -118.096 367.614 279.242 51.7883 245.183 -1105.13 ENERGY: 3327300 6277.6075 12122.2173 4976.1176 245.0489 -113571.6662 1384.5452 0.4259 0.0000 35249.1440 -53316.5598 308.8311 -88565.7038 -53128.1279 308.1047 -11567.5178 412.1666 455372.9905 26.5584 35.1462 LDB: ============= START OF LOAD BALANCING ============== 47462.1 LDB: TIME 47462.1 LOAD: AVG 1.51669 MAX 1.56663 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23304 LDB: TIME 47462.1 LOAD: AVG 1.51669 MAX 1.56663 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23304 LDB: ============== END OF LOAD BALANCING =============== 47462.1 SMD 3327400 -13.6448 -2.44292 -28.1827 0 -0 99.6004 PRESSURE: 3327400 -11987.6 -250.858 155.599 -250.858 -12212.5 19.1887 152.095 -7.46239 -13777.9 GPRESSURE: 3327400 171.078 -45.2226 249.948 56.766 -75.3053 9.52543 261.83 130.622 -1633.75 PRESSAVG: 3327400 791.229 -70.1959 129.37 -70.1959 285.348 38.2846 126.494 26.8689 -1167.23 GPRESSAVG: 3327400 792.282 -69.2295 129.624 -74.3725 299.346 37.16 123.291 34.2834 -1164.38 ENERGY: 3327400 6343.0374 12219.3041 4994.0945 253.2713 -113191.7890 914.1137 1.0449 0.0000 35205.3121 -53261.6109 308.4470 -88466.9230 -53075.3932 307.9836 -12659.3557 -512.6587 456880.5871 -30.2164 -24.2517 SMD 3327500 -13.6635 -2.47926 -28.3151 0 -0 145.231 PRESSURE: 3327500 -11411.8 -408.215 -33.5629 -408.215 -12049.4 -32.7876 -38.6395 -43.8514 -13944.1 GPRESSURE: 3327500 639.897 -77.8614 196.979 -288.851 171.178 -158.191 264.043 137.426 -1592.97 PRESSAVG: 3327500 725.675 -98.5815 142.045 -98.5815 503.057 75.0909 132.899 66.8179 -1229.21 GPRESSAVG: 3327500 724.198 -98.8465 143.543 -99.1519 497.036 74.5175 132.416 67.1967 -1231.5 ENERGY: 3327500 6472.9719 12305.1052 5013.2489 263.8915 -113259.5072 969.2398 0.8896 0.0000 35024.2930 -53209.8673 306.8611 -88234.1602 -53027.4694 308.3600 -12468.4158 -260.6313 455613.0717 -0.1580 -3.4222 SMD 3327600 -12.9987 -2.48045 -28.1013 0 -0 70.6275 PRESSURE: 3327600 -11402.8 -75.1818 448.286 -75.1818 -12448.3 134.244 445.049 119.622 -13515.8 GPRESSURE: 3327600 704.511 6.23797 410.732 -160.084 -50.6515 -67.1911 322.157 37.6159 -1218.61 PRESSAVG: 3327600 705.505 -31.1245 120.287 -31.1245 530.85 126.045 123.921 96.0838 -1310.14 GPRESSAVG: 3327600 698.972 -35.5883 118.596 -32.9073 530.12 114.861 116.105 96.9954 -1314.24 ENERGY: 3327600 6359.8132 12216.5994 5033.2918 236.3194 -113303.5579 1013.1375 1.0778 0.0000 35273.9921 -53169.3265 309.0488 -88443.3186 -52981.4399 308.6491 -12455.6435 -188.2505 455765.7224 -24.5961 -28.3816 SMD 3327700 -13.1439 -2.13826 -28.0838 0 -0 64.213 PRESSURE: 3327700 -11993.8 -60.6918 8.25903 -60.6918 -12166.6 229.807 23.9115 167.382 -12768.5 GPRESSURE: 3327700 508.338 -104.973 30.3643 -38.9101 409.617 41.9645 118.677 -45.4195 -1000.4 PRESSAVG: 3327700 726.408 11.3807 144.215 11.3807 457.784 149.684 150.677 110.447 -1122.43 GPRESSAVG: 3327700 726.446 8.06123 137.185 23.8897 453.912 158.984 154.009 108.26 -1124.92 ENERGY: 3327700 6443.6872 12119.1917 5045.4957 245.3953 -113291.5790 1133.1799 1.1527 0.0000 35160.1455 -53143.3310 308.0513 -88303.4766 -52963.5660 308.9144 -12309.6572 -27.4810 455314.0864 20.5871 18.4793 SMD 3327800 -13.2117 -2.66749 -28.383 0 -0 167.789 PRESSURE: 3327800 -11846.5 -233.588 -159.96 -233.588 -11600 108.041 -155.614 94.3423 -13392.2 GPRESSURE: 3327800 425.961 -209.576 -84.3239 -230.072 422.033 165.668 -79.3375 -80.3143 -1409.98 PRESSAVG: 3327800 785.065 -71.9866 57.0157 -71.9866 503.542 54.2903 58.858 35.9944 -1248.93 GPRESSAVG: 3327800 778.664 -77.922 54.2604 -61.9501 508.27 60.2074 66.507 29.2415 -1248.33 ENERGY: 3327800 6449.6047 12118.7866 4979.2214 248.6664 -113237.7577 1096.9075 2.0826 0.0000 35201.1758 -53141.3128 308.4108 -88342.4886 -52950.9153 308.5314 -12279.5554 -187.3286 455940.8021 13.2270 12.8680 SMD 3327900 -13.3743 -2.69338 -28.2445 0 -0 119.318 PRESSURE: 3327900 -11166.3 137.984 225.812 137.984 -11455.6 -185.003 237.784 -197.07 -13132.9 GPRESSURE: 3327900 1096.05 140.318 167.714 -132.925 592.327 55.8209 159.851 -112.016 -1208.11 PRESSAVG: 3327900 710.54 56.1363 169.701 56.1363 414.639 58.033 177.295 46.4274 -1139.81 GPRESSAVG: 3327900 719.782 62.0369 183.675 41.2712 411.751 61.7427 180.636 53.728 -1134.08 ENERGY: 3327900 6371.3903 12230.5186 5019.2483 232.7833 -113108.0413 1101.5699 2.0701 0.0000 35064.7441 -53085.7168 307.2155 -88150.4608 -52901.3957 307.6630 -11918.2484 160.0905 456619.0742 -4.8775 -0.8494 SMD 3328000 -13.0348 -2.68536 -28.0027 0 -0 34.9703 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3328000 -11383.4 233.105 -151.255 233.105 -11849.6 -114.026 -144.359 -122.571 -13478.9 GPRESSURE: 3328000 901.193 176.161 -49.9665 160.66 380.521 78.2235 -108.103 53.0776 -1547.14 PRESSAVG: 3328000 808.331 34.8075 86.6349 34.8075 307.582 34.9674 93.9026 24.2005 -1139.1 GPRESSAVG: 3328000 815.347 31.5035 78.728 38.2214 308.649 30.0666 93.5317 21.9173 -1139.66 TIMING: 3328000 CPU: 47470.6, 0.0230371/step Wall: 47470.6, 0.0230371/step, 25.1553 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3328000 6387.0682 12256.5301 5020.0825 241.5661 -113428.5235 1105.0496 2.0279 0.0000 35377.0738 -53039.1252 309.9519 -88416.1990 -52856.6291 308.5855 -12237.3118 -88.4757 456388.2842 -7.7298 -5.2203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3328000 WRITING COORDINATES TO DCD FILE AT STEP 3328000 WRITING COORDINATES TO RESTART FILE AT STEP 3328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3328000 FINISHED WRITING RESTART VELOCITIES SMD 3328100 -13.2603 -2.12667 -27.7289 0 0 -60.4865 PRESSURE: 3328100 -11180.1 241.217 427.533 241.217 -11767.6 33.7903 452.613 -13.3497 -13502.5 GPRESSURE: 3328100 993.542 182.343 356.173 93.7211 484.453 -11.5342 431.832 -31.6295 -1368.49 PRESSAVG: 3328100 819.676 84.0438 45.0335 84.0438 289.53 138.438 56.7501 124.017 -1212.98 GPRESSAVG: 3328100 812.689 91.8118 45.6962 79.3224 285.905 134.245 56.0072 129.438 -1207.53 ENERGY: 3328100 6435.8026 12307.1562 5047.0267 236.3078 -113449.1092 1121.1032 2.3601 0.0000 35160.2845 -53139.0682 308.0525 -88299.3527 -52949.8081 309.3983 -12150.0772 36.5004 456450.8970 -34.5903 -36.3120 SMD 3328200 -13.1065 -2.38437 -27.6108 0 0 -101.851 PRESSURE: 3328200 -11677.3 116.787 56.5333 116.787 -11822.6 153.482 64.0225 156.253 -12918.4 GPRESSURE: 3328200 929.782 -4.75001 127.344 103.635 386.42 -7.06181 97.0968 136.477 -941.232 PRESSAVG: 3328200 748.909 110.21 111.499 110.21 347.431 163.696 119.79 161.072 -1059.76 GPRESSAVG: 3328200 755.256 109.504 111.121 111.141 349.009 153.428 123.356 151.875 -1066.36 ENERGY: 3328200 6392.7943 12280.2815 4979.5601 257.7792 -113731.4305 1402.7477 0.7377 0.0000 35304.6576 -53112.8724 309.3175 -88417.5301 -52922.1427 309.1027 -12139.4185 124.9899 456481.5967 12.1932 12.6356 SMD 3328300 -13.4437 -2.2845 -27.9018 0 0 -1.11917 PRESSURE: 3328300 -12170.5 -260.408 46.3309 -260.408 -11704.7 29.1915 64.1695 7.45011 -13567.8 GPRESSURE: 3328300 349.749 -169.38 196.882 -262.689 445.838 -3.45629 150.211 -91.5437 -1332.93 PRESSAVG: 3328300 618.463 43.9195 101.815 43.9195 409.579 136.901 120.033 116.462 -1035.37 GPRESSAVG: 3328300 605.236 41.123 106.959 41.6115 404.33 138.751 111.121 115.514 -1026.78 ENERGY: 3328300 6390.8578 12258.0103 4960.5217 250.1984 -113209.2848 1039.1547 0.8371 0.0000 35192.5637 -53117.1412 308.3354 -88309.7049 -52930.1141 308.8223 -12480.9776 -179.1126 459077.8437 -2.4433 -5.7376 SMD 3328400 -13.6242 -2.40457 -28.0516 0 -0 50.5761 PRESSURE: 3328400 -11871 450.285 50.0762 450.285 -12008.7 299.656 58.07 285.12 -13153 GPRESSURE: 3328400 309.035 195.204 293.606 131.64 183.043 5.04612 159.756 201.323 -1070.51 PRESSAVG: 3328400 563.771 40.6594 94.6604 40.6594 485.571 92.6919 106.793 72.9028 -1013.58 GPRESSAVG: 3328400 571.422 35.41 91.61 38.945 487.685 92.8771 114.136 76.8614 -1027.3 ENERGY: 3328400 6478.3470 12192.7190 4980.3041 239.3930 -113360.6027 1061.6874 1.4919 0.0000 35266.2146 -53140.4457 308.9806 -88406.6603 -52949.8464 308.2998 -12344.2607 -192.8108 458512.8115 11.9195 10.6019 SMD 3328500 -13.3518 -2.30625 -28.0476 0 -0 48.8369 PRESSURE: 3328500 -11175.2 62.7744 293.234 62.7744 -12046.2 452.291 295.492 438.367 -12987.7 GPRESSURE: 3328500 950.485 -45.9878 102.061 90.2457 -20.0386 262.586 79.0072 158.77 -1068.64 PRESSAVG: 3328500 574.944 97.7906 76.067 97.7906 371.658 89.7436 79.2084 79.7821 -1034.46 GPRESSAVG: 3328500 570.921 99.1082 75.7227 103.227 376.702 101.274 81.7234 80.2401 -1033.05 ENERGY: 3328500 6401.1476 12316.2688 5046.7497 241.4115 -113269.8348 1060.3511 0.3609 0.0000 35080.4459 -53123.0992 307.3530 -88203.5451 -52941.9072 308.8978 -12069.6797 -46.0631 457263.9013 -29.2848 -28.4772 SMD 3328600 -13.5958 -2.45786 -28.292 0 -0 133.398 PRESSURE: 3328600 -11443 381.559 27.8663 381.559 -12160.5 82.4931 25.7019 72.6465 -13239.1 GPRESSURE: 3328600 688.438 49.6675 -188.918 471.671 214.494 -146.999 -192.847 120.739 -1271.43 PRESSAVG: 3328600 634.002 100.377 -63.6929 100.377 497.24 50.2772 -66.39 40.9951 -1115.87 GPRESSAVG: 3328600 635.204 104.377 -61.1015 101.666 497.29 44.693 -68.6557 27.9804 -1111.08 ENERGY: 3328600 6335.1933 12318.7427 4991.1384 249.1666 -113422.1279 1104.8703 0.5608 0.0000 35262.0137 -53160.4421 308.9438 -88422.4558 -52968.5755 309.2430 -12280.8974 -122.8314 456326.9464 5.1238 7.1383 SMD 3328700 -13.1169 -2.25252 -28.0906 0 -0 63.0878 PRESSURE: 3328700 -11289.4 291.36 -140.137 291.36 -11829.3 293.745 -137.902 280.468 -13183.1 GPRESSURE: 3328700 485.616 69.3175 -213.524 154.408 538.262 200.056 -114.013 166.359 -1191.38 PRESSAVG: 3328700 709.406 99.4487 60.1822 99.4487 425.779 114.398 70.3859 71.2578 -1137.64 GPRESSAVG: 3328700 709.977 90.8622 55.4976 93.1708 436.875 114.545 60.2215 79.2975 -1142.8 ENERGY: 3328700 6421.7112 12282.1903 5000.9560 245.6884 -113403.0280 1094.7392 1.0543 0.0000 35130.3030 -53226.3855 307.7899 -88356.6885 -53040.5983 308.6052 -12100.6083 -55.8327 456049.7752 -0.8175 1.3519 SMD 3328800 -13.1074 -2.41225 -27.7781 0 0 -45.8086 PRESSURE: 3328800 -11544 -186.518 300.416 -186.518 -12142.2 269.522 305.738 254.127 -13700.9 GPRESSURE: 3328800 552.55 -58.5676 223.016 -66.6144 74.504 84.1394 344.662 192.528 -1606.49 PRESSAVG: 3328800 719.664 17.0848 54.1586 17.0848 445.693 156.207 59.4246 142.56 -1173.39 GPRESSAVG: 3328800 723.42 22.9558 58.3568 23.1072 436.129 159.91 62.7464 144.81 -1166.43 ENERGY: 3328800 6515.2921 12319.1612 4946.6937 248.3198 -113505.0387 1207.8788 0.7742 0.0000 35025.5209 -53241.3982 306.8718 -88266.9190 -53053.6739 308.4317 -12462.3744 -326.4785 455631.9445 -2.6771 -2.2950 SMD 3328900 -13.0243 -2.1288 -28.0198 0 -0 37.8117 PRESSURE: 3328900 -10947.9 86.0357 201.007 86.0357 -12125.7 463.884 210.295 437.09 -13711.4 GPRESSURE: 3328900 1260.98 115.561 9.20936 -22.3409 389.964 442.412 -152.536 259.28 -1260.38 PRESSAVG: 3328900 769.55 126.713 17.0954 126.713 488.709 194.67 20.112 179.238 -1151.22 GPRESSAVG: 3328900 768.97 135.645 12.8975 129.066 495.154 188.162 25.7891 175.845 -1145.58 ENERGY: 3328900 6463.2592 12332.0202 5013.6987 244.9318 -113563.0149 1222.6180 0.4707 0.0000 35098.0542 -53187.9622 307.5073 -88286.0163 -53004.0908 308.8435 -12261.6787 130.1883 456238.2913 35.6782 39.5130 SMD 3329000 -12.9761 -2.23907 -27.8228 0 0 -30.9854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3329000 -11213.8 -132.779 351.307 -132.779 -11670.1 191.961 340.31 190.779 -13657.8 GPRESSURE: 3329000 1111.66 -132.325 223.03 -128.283 686.744 34.8177 67.0174 128.958 -1227.26 PRESSAVG: 3329000 716.85 129.238 7.25935 129.238 391.321 114.566 13.6197 81.1941 -1142.71 GPRESSAVG: 3329000 722.223 127.348 11.5523 125.615 388.081 118.6 9.79867 73.2246 -1144.13 TIMING: 3329000 CPU: 47493.6, 0.0230546/step Wall: 47493.6, 0.0230546/step, 25.1679 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3329000 6367.5103 12307.3152 4989.0073 270.0426 -113626.2245 1285.5365 1.3164 0.0000 35151.2741 -53254.2222 307.9736 -88405.4963 -53073.5531 308.2422 -12180.6099 190.3813 455892.5152 -11.5118 -11.2767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3329000 WRITING COORDINATES TO DCD FILE AT STEP 3329000 WRITING COORDINATES TO RESTART FILE AT STEP 3329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3329000 FINISHED WRITING RESTART VELOCITIES SMD 3329100 -13.1739 -2.20508 -28.0842 0 -0 59.4653 PRESSURE: 3329100 -11253.6 407.615 -493.192 407.615 -11930.9 170.627 -502.12 169.425 -13359.3 GPRESSURE: 3329100 953.932 376.494 -366.767 266.006 474.849 224.234 -297.48 137.94 -812.471 PRESSAVG: 3329100 767.904 88.0884 21.9849 88.0884 358.408 81.1546 12.9443 76.2372 -1089.22 GPRESSAVG: 3329100 760.346 85.1023 20.9227 90.9211 355.167 80.0443 14.1347 87.5017 -1095.5 ENERGY: 3329100 6243.9160 12290.9178 5006.8773 244.7427 -113619.8783 1390.2154 0.7338 0.0000 35268.7053 -53173.7701 309.0025 -88442.4753 -52987.6655 309.2733 -12181.2634 205.4369 455450.1346 12.3646 6.6713 SMD 3329200 -13.0711 -2.10597 -27.8082 0 0 -36.738 PRESSURE: 3329200 -12151.9 -123.336 -182.528 -123.336 -12176.5 187.919 -171.963 166.857 -13743.4 GPRESSURE: 3329200 495.754 -145.472 -96.2895 -31.4386 244.373 73.0641 -209.082 103.294 -1403.4 PRESSAVG: 3329200 807.695 46.8783 -19.4797 46.8783 428.456 53.4112 -16.8831 40.053 -1213.33 GPRESSAVG: 3329200 805.623 49.6906 -20.4441 51.3931 424.499 48.6998 -3.99629 36.5174 -1214.46 ENERGY: 3329200 6410.9571 12237.3233 5048.4076 251.6162 -113745.0468 1320.4016 0.6792 0.0000 35451.9706 -53023.6913 310.6081 -88475.6618 -52836.5982 309.7973 -12690.6310 -221.0895 455534.3714 7.6085 5.2208 SMD 3329300 -13.1894 -2.06935 -28.1412 0 -0 78.5849 PRESSURE: 3329300 -10908.1 189.159 293.886 189.159 -12121.3 317.079 306.861 272.398 -13452 GPRESSURE: 3329300 1142.52 135.777 172.478 83.9017 289.286 336.38 -29.0211 266.316 -1311.24 PRESSAVG: 3329300 741.341 59.0947 112.033 59.0947 457.278 142.25 122.162 120.027 -1148.01 GPRESSAVG: 3329300 746.041 54.1602 103.668 46.254 463.387 143.358 116.181 118.027 -1159.38 ENERGY: 3329300 6500.8412 12379.3323 5067.7090 269.8467 -113613.4723 1320.9934 0.5971 0.0000 35144.9461 -52929.2065 307.9182 -88074.1526 -52750.9821 309.4538 -12160.4329 40.1908 455331.0381 16.8702 16.6821 SMD 3329400 -13.1574 -2.38239 -27.921 0 -0 1.73687 PRESSURE: 3329400 -12056 239.238 87.1262 239.238 -11913.1 368.228 90.0016 352.54 -13211.6 GPRESSURE: 3329400 457.684 129.715 91.2505 42.2313 379.46 86.9611 1.27264 101.759 -1068.05 PRESSAVG: 3329400 754.61 87.6539 36.7748 87.6539 294.155 91.9253 41.8462 70.0017 -1137.38 GPRESSAVG: 3329400 750.694 83.0169 39.2902 86.9314 290.399 86.8399 31.5078 71.133 -1122.28 ENERGY: 3329400 6473.0285 12202.1978 4989.2247 242.3932 -113640.2250 1361.8794 1.5630 0.0000 35455.2011 -52914.7371 310.6364 -88369.9382 -52729.6222 310.3842 -12393.5601 -76.9667 455047.8665 -29.5400 -27.0607 SMD 3329500 -13.5401 -2.55137 -27.8569 0 0 -20.8946 PRESSURE: 3329500 -11533.6 10.2047 -167.645 10.2047 -11907.1 451.242 -167.502 439.378 -13218.4 GPRESSURE: 3329500 797.632 -22.4085 -44.6685 -20.2277 236.638 336.079 -81.3982 211.83 -1112.97 PRESSAVG: 3329500 792.327 21.6573 -12.6169 21.6573 347.011 136.945 -11.0225 122.146 -1135.68 GPRESSAVG: 3329500 790.814 23.3952 1.38181 28.157 350.359 140.975 -7.41335 122.546 -1141.26 ENERGY: 3329500 6351.0198 12281.6132 4994.3455 255.5219 -113368.3769 1176.9194 2.6940 0.0000 35342.8261 -52963.4370 309.6519 -88306.2631 -52773.3240 309.7356 -12219.7032 -26.2336 455487.0565 1.2199 -0.0282 SMD 3329600 -14.0893 -2.52005 -28.0132 0 -0 33.06 PRESSURE: 3329600 -10980.2 -230.908 -286.558 -230.908 -11525.7 656.708 -281.297 635.363 -13534.9 GPRESSURE: 3329600 998.31 -287.545 -212.105 -214.232 567.495 368.517 -353.546 229.757 -1397.31 PRESSAVG: 3329600 838.52 18.1159 -17.5453 18.1159 354.876 148.818 -9.9263 125.106 -1221.36 GPRESSAVG: 3329600 845.442 22.519 -17.0403 12.6647 350.975 147.292 -6.9976 123.397 -1225.61 ENERGY: 3329600 6296.1082 12325.3078 4958.3156 259.8353 -113303.8119 1288.3350 1.1600 0.0000 35257.8477 -52916.9024 308.9073 -88174.7501 -52730.2840 309.5275 -12013.6037 56.1665 455453.0686 -9.3212 -9.7314 SMD 3329700 -13.9208 -2.4415 -27.8662 0 0 -18.348 PRESSURE: 3329700 -10894.8 26.0049 46.2154 26.0049 -11889.7 268.08 45.3005 257.516 -12929.1 GPRESSURE: 3329700 1467.88 -351.864 -29.5443 -148.952 498.729 274.31 -219.937 165.694 -720.233 PRESSAVG: 3329700 815.452 -83.1167 11.4683 -83.1167 277.872 119.329 13.0263 107.101 -1037.24 GPRESSAVG: 3329700 816.917 -81.9196 13.1405 -81.3089 286.272 123.999 1.99884 108.12 -1034.56 ENERGY: 3329700 6296.6437 12321.7544 5014.4394 241.9014 -113557.2671 1368.8729 1.0592 0.0000 35320.3856 -52992.2106 309.4553 -88312.5962 -52803.6966 309.5885 -11904.5247 415.4585 454867.8960 18.6956 22.8779 SMD 3329800 -13.6172 -2.78062 -27.8194 0 0 -34.943 PRESSURE: 3329800 -11488.2 -168.731 -573.026 -168.731 -12175.9 272.958 -576.902 268.177 -13433.5 GPRESSURE: 3329800 924.87 -200.349 -145.315 -213.594 167.722 224.118 -285.62 149.396 -1156.86 PRESSAVG: 3329800 819.455 20.5172 -48.8847 20.5172 238.862 98.345 -53.4198 95.5906 -1056.63 GPRESSAVG: 3329800 826.106 21.4018 -63.1663 12.867 235.474 94.5393 -45.3995 95.7558 -1051.56 ENERGY: 3329800 6320.6697 12334.1993 4947.2339 245.7820 -113776.3617 1408.2686 0.7091 0.0000 35474.5077 -53044.9914 310.8056 -88519.4991 -52856.0784 309.3465 -12365.8676 -21.4215 454373.1686 0.5618 3.3403 SMD 3329900 -14.1091 -2.4139 -27.7824 0 0 -48.1517 PRESSURE: 3329900 -11542.1 -226.704 -279.913 -226.704 -12207.8 106.335 -261.687 53.895 -13274.1 GPRESSURE: 3329900 766.551 -62.8241 9.29255 -256.732 206.811 -117.59 -67.2343 167.422 -1119.64 PRESSAVG: 3329900 914.814 -111.253 -32.6763 -111.253 255.609 106.047 -33.9971 97.6567 -1132.53 GPRESSAVG: 3329900 899.794 -106.504 -27.8049 -98.1071 252.851 97.6364 -23.5912 102.406 -1133.11 ENERGY: 3329900 6386.6043 12222.5244 5069.1951 257.8587 -113696.1414 1333.8821 0.7808 0.0000 35366.1222 -53059.1739 309.8560 -88425.2960 -52874.5953 310.0610 -12341.3611 -48.7585 454960.9962 12.6326 6.5113 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3330000 -14.5236 -3.02578 -27.7666 0 0 -53.9717 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3330000 -11250.7 -95.3836 -97.542 -95.3836 -12328.9 60.7338 -105.379 48.8417 -13440.6 GPRESSURE: 3330000 1016.52 -65.3621 -12.9507 -85.8245 185.254 -211.68 -36.7797 -58.5207 -998.042 PRESSAVG: 3330000 873.826 -32.6767 88.5708 -32.6767 297.608 -18.2662 91.7075 -46.0987 -1142.73 GPRESSAVG: 3330000 865.854 -30.7271 93.3602 -22.788 301.798 -10.2359 76.2171 -43.9887 -1148.37 TIMING: 3330000 CPU: 47516.6, 0.0229787/step Wall: 47516.6, 0.0229787/step, 25.0788 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330000 6444.4986 12322.0996 5013.8477 254.5569 -113284.6982 1227.7995 1.5515 0.0000 34918.8489 -53101.4955 305.9372 -88020.3444 -52917.8603 309.7443 -12340.0604 67.9096 455579.7163 9.5681 6.4268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3330000 WRITING COORDINATES TO DCD FILE AT STEP 3330000 WRITING COORDINATES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART VELOCITIES SMD 3330100 -14.635 -3.12621 -27.6566 0 0 -92.5631 PRESSURE: 3330100 -11183.2 -7.40526 -113.059 -7.40526 -12283.7 200.521 -122.891 186.13 -13267.2 GPRESSURE: 3330100 951.832 -8.09701 111.932 114.671 60.2331 -22.2148 -73.3861 91.904 -847.961 PRESSAVG: 3330100 806.414 24.4815 43.0871 24.4815 287.459 -9.31167 32.8727 -18.7218 -1072.28 GPRESSAVG: 3330100 817.559 14.9842 37.5767 2.75917 282.225 -12.6747 38.3184 -18.3225 -1066.79 ENERGY: 3330100 6453.0022 12325.6712 4948.9284 251.6297 -113533.2684 1293.7997 2.2738 0.0000 35244.6794 -53013.2840 308.7920 -88257.9634 -52829.2009 309.0887 -12244.6780 54.7013 455580.3828 7.1962 10.9972 SMD 3330200 -14.6668 -2.98557 -27.5483 0 0 -130.5 PRESSURE: 3330200 -10838.6 -111.314 263.348 -111.314 -11366 2.02525 258.223 -7.49415 -13370.4 GPRESSURE: 3330200 996.318 -184.938 77.8446 -86.514 735.838 -191.704 114.837 -28.3813 -1039.01 PRESSAVG: 3330200 840.767 -70.9642 177.784 -70.9642 326.041 13.1398 171.329 -0.0391106 -1140.83 GPRESSAVG: 3330200 845.879 -71.0662 191.533 -65.0967 320.872 20.2159 162.125 3.82508 -1144.5 ENERGY: 3330200 6363.6014 12275.5580 4997.8504 251.6457 -113866.7134 1637.9907 1.8745 0.0000 35265.7259 -53072.4668 308.9764 -88338.1927 -52885.8208 309.3512 -11858.3255 231.0483 455898.2167 8.6582 7.4169 SMD 3330300 -14.6344 -2.8245 -27.7455 0 0 -62.3499 PRESSURE: 3330300 -11058.4 -55.4872 287.109 -55.4872 -11983.8 22.8998 283.209 11.2985 -13568 GPRESSURE: 3330300 918.359 -202.832 70.1644 -188.516 36.2486 33.9001 -61.9314 49.2239 -1281.18 PRESSAVG: 3330300 794.581 61.0432 77.8777 61.0432 387.265 52.2071 74.5652 38.2775 -1218.97 GPRESSAVG: 3330300 791.503 68.1193 61.1216 62.7064 394.024 45.5338 77.7785 41.3342 -1222.32 ENERGY: 3330300 6430.9059 12268.8898 5060.3754 229.2719 -113440.9476 1355.2572 1.9179 0.0000 35065.5259 -53028.8035 307.2223 -88094.3294 -52845.9572 308.9073 -12203.3843 -108.8563 457235.1148 -12.3761 -12.2630 SMD 3330400 -14.5073 -2.75575 -27.8703 0 0 -19.3372 PRESSURE: 3330400 -11326.1 -208.721 240.768 -208.721 -11826.3 -40.6653 237.355 -49.8293 -13113.6 GPRESSURE: 3330400 990.801 -220.854 78.3632 -62.2528 389.678 313.263 23.9888 157.519 -1222.75 PRESSAVG: 3330400 925.012 -38.399 11.0175 -38.399 295.066 28.5374 9.34015 15.6123 -1084.99 GPRESSAVG: 3330400 922.569 -40.1022 21.8751 -45.2495 300.605 38.1153 11.321 4.85969 -1077.22 ENERGY: 3330400 6415.8736 12138.2056 4985.2875 231.4857 -113441.5338 1248.9115 1.5972 0.0000 35406.1727 -53014.0000 310.2069 -88420.1727 -52820.3640 309.1845 -12088.6698 52.5762 457048.1839 45.0305 48.6518 SMD 3330500 -14.3657 -2.7179 -27.796 0 0 -45.5144 PRESSURE: 3330500 -11616.8 -229.878 24.5685 -229.878 -11581.3 -190.02 33.179 -195.511 -13708.5 GPRESSURE: 3330500 725.225 -165.674 -122.357 -107.842 402.097 -142.297 -242.288 33.356 -1568.94 PRESSAVG: 3330500 794.939 32.7538 104.51 32.7538 354.643 24.0106 111.829 7.64805 -1160 GPRESSAVG: 3330500 791.738 25.9022 94.4004 40.2521 343.043 16.6662 120.219 6.34012 -1163.49 ENERGY: 3330500 6467.7681 12274.8657 4958.0246 246.8813 -113161.8357 1017.8908 1.2429 0.0000 35109.9231 -53085.2391 307.6113 -88195.1622 -52902.8548 308.3466 -12302.2071 -147.2067 456946.7162 -3.4744 -9.5711 SMD 3330600 -14.4878 -2.92752 -27.8706 0 0 -19.9373 PRESSURE: 3330600 -11517.5 -85.9421 94.3367 -85.9421 -11622.9 -357.337 93.7597 -357.579 -12929.1 GPRESSURE: 3330600 1039.23 81.1122 102.372 -8.60557 943.088 67.1672 77.6183 -224.912 -481.842 PRESSAVG: 3330600 865.55 -64.0591 110.7 -64.0591 434.27 10.8265 115.133 4.5917 -1305.66 GPRESSAVG: 3330600 864.649 -60.398 117.928 -64.4659 432.777 4.98759 109.993 7.78874 -1299.74 ENERGY: 3330600 6604.9585 12283.7614 5012.9277 240.0332 -113811.1675 1552.1566 0.7467 0.0000 34982.5192 -53134.0642 306.4951 -88116.5834 -52951.8339 308.5545 -12023.1507 500.1574 455642.1649 -1.9470 -0.7723 SMD 3330700 -14.5754 -2.75493 -27.865 0 0 -22.2375 PRESSURE: 3330700 -10979.7 -133.398 -37.2891 -133.398 -12179.2 401.344 -31.0206 386.444 -13586.8 GPRESSURE: 3330700 1029.37 -158.93 -26.6374 -47.5299 96.916 249.216 69.1091 290.929 -1091.64 PRESSAVG: 3330700 832.128 -106.21 100.978 -106.21 410.712 -68.2189 116.14 -93.613 -1269.46 GPRESSAVG: 3330700 834.399 -103.393 96.7051 -102.511 413.465 -67.9058 120.235 -91.191 -1273.48 ENERGY: 3330700 6495.2551 12162.8925 5029.2159 237.5838 -113300.2668 1217.2354 0.7999 0.0000 35049.6606 -53107.6235 307.0833 -88157.2841 -52923.4988 309.5565 -12248.5691 11.5513 456156.2668 -8.8744 -8.5389 SMD 3330800 -14.487 -2.97029 -27.7878 0 0 -49.4136 PRESSURE: 3330800 -10986.6 -227.978 86.9584 -227.978 -11982.7 451.223 92.169 442.974 -13255.2 GPRESSURE: 3330800 938.651 -124.475 12.6495 -165.456 261.537 335.412 38.5582 370.01 -1081.25 PRESSAVG: 3330800 814.213 -70.1927 120.764 -70.1927 388.054 61.0986 124.367 54.4233 -1159.69 GPRESSAVG: 3330800 807.885 -77.3584 123.846 -73.6168 389.595 69.7079 118.577 47.1068 -1167.39 ENERGY: 3330800 6471.0817 12307.4220 5005.8639 241.4345 -113496.8491 1212.6227 1.6212 0.0000 35209.0882 -53047.7149 308.4801 -88256.8032 -52862.6612 308.2145 -12074.8592 39.6460 455990.5260 14.1914 10.0297 SMD 3330900 -14.4152 -2.69495 -27.7251 0 0 -71.5268 PRESSURE: 3330900 -11248.5 -60.9889 84.6001 -60.9889 -12044.2 -79.968 89.4197 -87.4943 -13460.3 GPRESSURE: 3330900 819.064 60.3951 -47.1463 -134.192 349.788 103.121 18.2868 160.569 -1383.31 PRESSAVG: 3330900 823.185 -67.1784 108.334 -67.1784 473.579 9.88756 114.449 3.1478 -1234.48 GPRESSAVG: 3330900 834.348 -64.5499 101.253 -59.2399 471.277 11.2531 118.575 7.45549 -1229.05 ENERGY: 3330900 6457.9449 12262.4012 5042.5499 238.6540 -113523.8281 1288.0190 0.9532 0.0000 35249.0579 -52984.2480 308.8303 -88233.3058 -52793.1132 309.3031 -12251.0078 -71.4876 457326.0318 20.7604 25.5248 SMD 3331000 -14.4547 -2.82164 -27.8436 0 0 -30.7154 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3331000 -10608.9 33.1782 199.246 33.1782 -11552.8 156.235 199.028 144.829 -13126.5 GPRESSURE: 3331000 1116.82 -22.519 -25.2418 -45.5923 506.737 112.86 193.445 148.202 -922.179 PRESSAVG: 3331000 709.127 -92.1147 83.2191 -92.1147 405.509 48.8142 86.6321 35.4342 -1254.36 GPRESSAVG: 3331000 707.717 -88.7905 89.6733 -96.2084 409.841 42.7557 85.6912 25.331 -1254.81 TIMING: 3331000 CPU: 47539.7, 0.0230549/step Wall: 47539.7, 0.0230549/step, 25.1555 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3331000 6406.6114 12114.3318 4998.9392 233.7100 -113577.6851 1524.2952 0.9112 0.0000 35238.0845 -53060.8018 308.7342 -88298.8862 -52879.1158 308.8572 -11762.7201 233.7909 457222.9757 -46.5748 -45.7516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3331000 WRITING COORDINATES TO DCD FILE AT STEP 3331000 WRITING COORDINATES TO RESTART FILE AT STEP 3331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3331000 FINISHED WRITING RESTART VELOCITIES SMD 3331100 -14.3638 -2.59688 -28.0537 0 -0 41.9421 PRESSURE: 3331100 -11798.8 -446.832 289.792 -446.832 -12178.7 21.2169 293.22 8.04992 -13471.6 GPRESSURE: 3331100 521.917 -259.611 186.783 -372.827 -118.843 -50.8518 178.36 -6.95142 -1531.28 PRESSAVG: 3331100 848.791 -144.348 159.347 -144.348 433.367 99.2589 155.707 94.3274 -1255.52 GPRESSAVG: 3331100 850.853 -136.639 155.616 -144.416 430.258 94.3617 158.798 104.329 -1254.05 ENERGY: 3331100 6483.4770 12103.4001 4940.7306 251.4627 -113424.0813 1252.1096 1.0444 0.0000 35332.5473 -53059.3095 309.5618 -88391.8568 -52874.0903 308.8676 -12483.0636 -376.0698 457710.2142 8.8778 9.0200 SMD 3331200 -13.8711 -2.61046 -27.8565 0 0 -26.9148 PRESSURE: 3331200 -11139.7 -8.30555 352.302 -8.30555 -11972.1 149.191 353.686 149.101 -13506.6 GPRESSURE: 3331200 890.905 45.8896 235.201 -43.6236 553.711 -128.276 180.936 -122.255 -1352.07 PRESSAVG: 3331200 786.02 -84.0154 158.43 -84.0154 393.484 85.144 157.595 84.6027 -1211.67 GPRESSAVG: 3331200 777.027 -91.7638 153.866 -83.8467 408.469 87.0378 157.451 83.9289 -1214.92 ENERGY: 3331200 6382.6878 12157.9497 5001.9956 236.3772 -113428.9561 1289.1099 1.4554 0.0000 35234.4651 -53124.9154 308.7025 -88359.3805 -52938.6288 309.3199 -12206.1621 30.8483 456525.1312 -10.7221 -9.8073 LDB: ============= START OF LOAD BALANCING ============== 47551.9 LDB: ============== END OF LOAD BALANCING =============== 47551.9 SMD 3331300 -13.7184 -2.53538 -27.9509 0 -0 5.52588 PRESSURE: 3331300 -12064.1 -157.599 18.7299 -157.599 -12145.1 209.004 15.0535 204.409 -13086.1 GPRESSURE: 3331300 425.391 -149.303 68.3273 -319.641 209.456 85.5041 100.625 -103.959 -1184.95 PRESSAVG: 3331300 718.067 -97.8567 209.114 -97.8567 390.458 47.8039 209.25 45.4068 -1100.97 GPRESSAVG: 3331300 716.066 -91.9312 218.807 -98.4227 383.028 54.7351 209.535 49.2489 -1098.19 ENERGY: 3331300 6461.0797 12305.0200 5030.9422 233.7020 -113387.3660 1120.2201 2.8769 0.0000 35148.5539 -53084.9713 307.9498 -88233.5251 -52896.9933 308.6714 -12431.7728 -183.3677 455245.9905 2.5185 0.3020 LDB: ============= START OF LOAD BALANCING ============== 47554.2 LDB: TIME 47554.2 LOAD: AVG 1.50106 MAX 1.55512 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21886 LDB: TIME 47554.2 LOAD: AVG 1.50106 MAX 1.55512 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21886 LDB: ============== END OF LOAD BALANCING =============== 47554.2 SMD 3331400 -13.7403 -2.55407 -27.636 0 0 -104.236 PRESSURE: 3331400 -11657.8 -79.997 110.7 -79.997 -12054.1 -157.594 106.625 -166.629 -13625.4 GPRESSURE: 3331400 737.845 4.13761 131.398 -67.8318 382.328 -52.4054 16.5673 -198.621 -1195.78 PRESSAVG: 3331400 713.345 -86.393 167.732 -86.393 370.515 -41.8079 164.026 -48.6727 -1085.87 GPRESSAVG: 3331400 718.827 -84.2294 170.226 -81.2133 363.273 -39.9309 162.662 -54.1994 -1089.48 ENERGY: 3331400 6368.4052 12342.7991 5044.5602 237.9430 -113493.4638 1212.0948 3.2934 0.0000 35187.2170 -53097.1511 308.2885 -88284.3682 -52912.3412 309.4718 -12445.7694 -25.2013 455163.4186 -0.6693 -2.4606 SMD 3331500 -13.9409 -2.6002 -27.7404 0 0 -68.3057 PRESSURE: 3331500 -11223.2 -194.136 197.035 -194.136 -11517.7 34.9576 200.381 23.4888 -13456.1 GPRESSURE: 3331500 946.458 -25.4718 146.56 -20.1108 666.806 251.659 141.51 -50.4884 -896.707 PRESSAVG: 3331500 764.892 -89.9777 263.151 -89.9777 324.952 44.7191 263.968 33.4423 -1055.11 GPRESSAVG: 3331500 761.991 -96.9957 262.666 -88.2667 323.936 51.7558 257.37 32.2797 -1055.25 ENERGY: 3331500 6349.7519 12251.6219 4966.5624 258.0204 -113519.3888 1201.5370 3.2103 0.0000 35278.4819 -53210.2029 309.0881 -88488.6849 -53022.7489 309.3741 -12065.6581 238.8522 456162.0547 11.5777 10.2260 SMD 3331600 -14.0312 -2.52369 -27.6926 0 0 -85.2623 PRESSURE: 3331600 -11249.5 -113.484 277.42 -113.484 -11783.3 -152.884 283.911 -165.649 -13788.9 GPRESSURE: 3331600 805.891 40.613 373.935 100.828 211.188 -33.1942 374.868 -199.643 -1422.78 PRESSAVG: 3331600 841.92 -91.4359 188.968 -91.4359 362.437 25.3311 201.301 2.39619 -1239.51 GPRESSAVG: 3331600 837.66 -93.6735 187.473 -88.5948 360.322 22.2183 204.268 4.00091 -1228.64 ENERGY: 3331600 6511.4162 12240.2231 5006.1730 231.1760 -113675.2662 1183.2947 1.8412 0.0000 35272.4004 -53228.7416 309.0348 -88501.1420 -53044.6105 309.6087 -12273.8751 -135.2326 456186.5482 -11.7191 -10.2204 SMD 3331700 -14.2453 -2.67487 -27.7557 0 0 -63.672 PRESSURE: 3331700 -11429 55.8772 198.979 55.8772 -11901.3 105.732 208.788 93.4398 -13147 GPRESSURE: 3331700 629.612 139.566 128.415 59.1674 106.442 70.3945 93.6602 20.479 -967.911 PRESSAVG: 3331700 769.601 15.1186 225.879 15.1186 413.404 128.117 235 113.929 -1126.39 GPRESSAVG: 3331700 780.043 20.2464 223.048 -2.95281 416.589 121.907 234.651 110.95 -1130.49 ENERGY: 3331700 6389.7897 12251.2286 5051.1133 239.2604 -113568.3505 1204.3077 2.0843 0.0000 35204.6093 -53225.9570 308.4409 -88430.5664 -53031.7219 308.7915 -12159.0766 -77.2855 457497.8710 18.8713 22.0470 SMD 3331800 -13.9656 -2.52061 -27.9385 0 0 -0.505021 PRESSURE: 3331800 -11270.8 204.996 -208.52 204.996 -11918.2 -216.959 -201.144 -220.044 -13083.5 GPRESSURE: 3331800 826.784 -52.311 -294.719 192.5 461.984 -96.5782 -175.686 2.5916 -869.675 PRESSAVG: 3331800 778.82 -1.60251 167.842 -1.60251 324.714 -4.87065 186.788 -33.7401 -1073.89 GPRESSAVG: 3331800 779.943 -14.3565 169.607 3.01527 330.133 -2.98091 187.698 -27.558 -1074.4 ENERGY: 3331800 6381.4398 12266.0057 4969.3541 250.4198 -113679.7052 1449.0439 2.8322 0.0000 35214.5276 -53146.0821 308.5278 -88360.6097 -52960.4638 308.6985 -12090.8156 139.6976 456545.6713 9.8821 11.8925 SMD 3331900 -13.9145 -2.79668 -28.0198 0 -0 27.3734 PRESSURE: 3331900 -11649.3 -195.085 118.171 -195.085 -12726.5 -85.3748 124.312 -83.9297 -13972 GPRESSURE: 3331900 473.659 -239.353 317.828 -113.799 -85.0135 -98.6738 66.1918 -20.6671 -1771.59 PRESSAVG: 3331900 785.59 -120.448 146.106 -120.448 361.56 37.5287 151.496 36.3542 -1089.86 GPRESSAVG: 3331900 778.454 -113.377 147.115 -111.224 368.807 27.5721 151.291 41.1382 -1094.94 ENERGY: 3331900 6365.5390 12195.6081 5001.4188 251.4426 -113459.1958 1246.9524 2.1031 0.0000 35251.2142 -53144.9174 308.8492 -88396.1317 -52958.7794 309.0548 -12782.5843 -460.9806 456427.3784 19.0975 17.4411 SMD 3332000 -13.7119 -3.26705 -27.8175 0 0 -43.262 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3332000 -11692.4 -351.14 198.102 -351.14 -12134.3 -87.4366 209.658 -84.8945 -13408.1 GPRESSURE: 3332000 643.182 -336.731 166.609 -100.794 336.691 -45.1368 295.859 17.69 -1367.05 PRESSAVG: 3332000 754.888 -37.5316 194.232 -37.5316 388.185 30.2907 204.618 30.068 -1158.52 GPRESSAVG: 3332000 755.035 -26.6928 189.295 -44.2769 375.164 34.6741 204.328 14.4719 -1153.98 TIMING: 3332000 CPU: 47562.7, 0.0230004/step Wall: 47562.7, 0.0230004/step, 25.0896 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3332000 6327.1524 12290.5459 4992.9026 244.9282 -113213.9343 966.3628 2.1668 0.0000 35214.6137 -53175.2620 308.5285 -88389.8756 -52989.7010 309.1626 -12411.5707 -129.0579 455324.2027 -5.1493 -7.9255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3332000 WRITING COORDINATES TO DCD FILE AT STEP 3332000 WRITING COORDINATES TO RESTART FILE AT STEP 3332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3332000 FINISHED WRITING RESTART VELOCITIES SMD 3332100 -13.5262 -3.03518 -27.6195 0 0 -112.382 PRESSURE: 3332100 -11173.6 23.3267 93.7099 23.3267 -11729 28.2676 105.395 34.7151 -13090 GPRESSURE: 3332100 1159.31 280.363 -15.9352 360.113 916.217 -82.4948 81.715 157.175 -850.374 PRESSAVG: 3332100 754.671 -16.3409 149.331 -16.3409 418.389 83.1291 159.815 88.4168 -1255.42 GPRESSAVG: 3332100 747.28 -16.8101 145.35 -20.0241 410.495 89.2918 152.815 96.3502 -1250.1 ENERGY: 3332100 6335.0331 12172.6540 4975.3243 261.5612 -113581.8349 1270.9095 1.3564 0.0000 35367.7757 -53197.2208 309.8705 -88564.9964 -53006.5901 308.9148 -11997.5497 408.3843 454282.8373 -27.4536 -30.7758 SMD 3332200 -13.898 -2.59693 -28.3207 0 -0 130.851 PRESSURE: 3332200 -11571.6 -126.268 -223.801 -126.268 -11865.6 260.854 -218.46 271.454 -13169.7 GPRESSURE: 3332200 458.871 -22.1184 -202.018 -139.039 376.776 -52.6191 -279.624 164.754 -1315.3 PRESSAVG: 3332200 814.052 -5.46921 29.0753 -5.46921 481.022 66.2574 37.7 74.4892 -1276.34 GPRESSAVG: 3332200 815.541 -18.1746 28.1899 -2.44798 480.005 64.3864 47.9812 70.0349 -1289.1 ENERGY: 3332200 6457.5705 12171.5653 4961.8315 249.0616 -113323.4018 1160.4619 1.4772 0.0000 35090.1357 -53231.2980 307.4379 -88321.4337 -53051.1175 308.5910 -12202.2913 -159.8853 455878.1791 6.2463 2.1500 SMD 3332300 -14.2192 -2.50669 -28.5514 0 -0 210.643 PRESSURE: 3332300 -11227.4 -148.249 1.38664 -148.249 -10796.6 156.794 11.9923 133.516 -12924 GPRESSURE: 3332300 794.231 -81.0798 50.1741 -153.378 965.018 175.656 -111.14 -2.73342 -1016.61 PRESSAVG: 3332300 732.251 -49.7984 -39.5142 -49.7984 475.879 9.22082 -27.262 -2.5728 -1261.84 GPRESSAVG: 3332300 736.819 -52.4711 -29.0399 -43.0429 486.719 4.37569 -20.3046 0.0963427 -1256.74 ENERGY: 3332300 6366.7172 12129.8979 5027.6760 230.4994 -113363.4792 1117.0862 0.3456 0.0000 35270.3711 -53220.8857 309.0171 -88491.2568 -53026.4427 308.9252 -11649.3452 247.5479 455648.0490 -17.9044 -11.0664 SMD 3332400 -13.9939 -2.53907 -28.5682 0 -0 216.153 PRESSURE: 3332400 -11414 57.7844 190.617 57.7844 -11360.8 60.3915 184.231 57.0406 -13185.3 GPRESSURE: 3332400 712.316 -144.98 266.281 -100.212 446.396 67.31 94.97 -120.32 -996.176 PRESSAVG: 3332400 702.535 -44.0186 -5.82905 -44.0186 389.954 67.5394 -9.49092 60.0976 -1085.05 GPRESSAVG: 3332400 710.345 -46.6379 -6.28981 -49.718 389.165 73.3281 -30.0264 59.7397 -1084.55 ENERGY: 3332400 6414.2015 12153.3231 4990.0754 243.9973 -113399.9994 1102.0409 0.2026 0.0000 35324.5743 -53171.5843 309.4920 -88496.1586 -52984.6764 308.9712 -11986.6828 54.1786 455674.6562 2.4796 4.9879 SMD 3332500 -13.8096 -2.37919 -28.1581 0 -0 73.3412 PRESSURE: 3332500 -11980.2 75.8267 179.376 75.8267 -11432.2 145.197 181.075 140.477 -13784.7 GPRESSURE: 3332500 441.532 -77.3611 294.72 -172.698 343.871 102.835 267.531 70.4571 -1601.73 PRESSAVG: 3332500 687.598 -30.3312 72.0208 -30.3312 559.223 87.4934 79.7853 64.308 -1208.99 GPRESSAVG: 3332500 687.07 -28.8778 68.42 -30.9842 561.732 89.7275 93.7689 66.7712 -1204.45 ENERGY: 3332500 6450.2605 12192.8444 5030.7140 251.1967 -113126.6867 811.9082 0.4497 0.0000 35214.8299 -53174.4833 308.5304 -88389.3133 -52987.1956 308.9712 -12399.0504 -272.1096 456614.8753 12.6095 14.7830 SMD 3332600 -13.9751 -2.43686 -28.0456 0 -0 33.8909 PRESSURE: 3332600 -11795.3 272.603 -44.1306 272.603 -11925.4 -149.815 -38.2657 -160.205 -13740.3 GPRESSURE: 3332600 419.186 175.907 52.9625 271.996 81.1054 -135.138 -20.0739 -127.729 -1720.38 PRESSAVG: 3332600 705.184 43.0278 70.232 43.0278 490.055 63.2303 74.9552 54.1942 -1141.26 GPRESSAVG: 3332600 700.337 53.2707 76.0433 52.1482 489.025 48.0848 78.7427 61.5933 -1143.26 ENERGY: 3332600 6489.4394 12233.7834 5010.3073 242.3733 -113231.6409 993.5756 0.5948 0.0000 35248.2563 -53013.3107 308.8233 -88261.5670 -52826.7856 309.3076 -12486.9917 -406.6962 455389.7613 17.9920 15.3678 SMD 3332700 -13.8177 -2.61664 -27.6843 0 0 -91.9449 PRESSURE: 3332700 -11981.8 -127.47 489.63 -127.47 -11454.7 169.179 495.196 157.693 -12953.8 GPRESSURE: 3332700 676.593 -129.936 498.069 34.6792 487.163 -8.40908 333.847 99.8514 -983.409 PRESSAVG: 3332700 673.089 85.7643 241.884 85.7643 441.204 8.41994 252.817 -15.2727 -1111.97 GPRESSAVG: 3332700 666.814 79.8322 249.54 79.7363 444.748 13.2128 240.154 -26.4909 -1115.75 ENERGY: 3332700 6454.0010 12300.7051 5055.2872 231.9502 -113312.4792 1076.2707 0.4512 0.0000 35156.4877 -53037.3261 308.0193 -88193.8138 -52863.6127 309.2010 -12130.0864 60.1157 455310.3546 0.7733 -1.3970 SMD 3332800 -14.0594 -2.4992 -27.342 0 0 -211.215 PRESSURE: 3332800 -12162.3 -51.7409 24.5515 -51.7409 -11907.3 -208.228 25.295 -220.35 -13245.9 GPRESSURE: 3332800 470.623 55.6723 -40.0565 -20.6818 135.763 -278.277 114.589 -314.103 -1182.62 PRESSAVG: 3332800 620.481 20.2094 194.312 20.2094 513.024 -59.7426 195.897 -75.7279 -1065.11 GPRESSAVG: 3332800 628.939 20.9503 188.823 16.7206 510.213 -54.4826 200.92 -70.1843 -1069.98 ENERGY: 3332800 6475.5035 12304.7038 5044.7511 257.2799 -113212.0124 965.0675 0.6319 0.0000 35143.8725 -53020.2022 307.9088 -88164.0747 -52834.0849 309.5150 -12438.4537 -192.0786 455963.7323 22.7991 23.0565 SMD 3332900 -13.9705 -2.47084 -27.9479 0 0 -1.08972 PRESSURE: 3332900 -11688.9 -268.186 -80.4629 -268.186 -11474 -91.7438 -84.686 -99.1112 -13123.4 GPRESSURE: 3332900 537.162 -197.775 8.53155 -44.0425 759.545 -137.927 247.292 183.18 -898.492 PRESSAVG: 3332900 629.49 111.951 103.276 111.951 470.218 -153.372 109.936 -176.152 -1087.44 GPRESSAVG: 3332900 624.679 109.639 99.8591 120.64 465.052 -144.765 107.651 -176.491 -1086.78 ENERGY: 3332900 6337.1716 12331.3290 5059.3795 237.4340 -113450.1020 1078.0305 1.0388 0.0000 35326.1323 -53079.5863 309.5056 -88405.7186 -52897.7004 308.5841 -12095.4070 132.7381 454968.8459 4.0903 0.9848 SMD 3333000 -13.9422 -2.29314 -28.0801 0 -0 44.5151 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3333000 -11363.2 -40.6413 174.103 -40.6413 -11798.9 -124.541 172.769 -144.044 -13246.3 GPRESSURE: 3333000 784.858 127.332 209.157 -26.0971 492.052 180.866 219.485 -31.2002 -1016.5 PRESSAVG: 3333000 600.108 -11.3938 63.6204 -11.3938 486.791 -137.293 59.9962 -147.626 -1126.26 GPRESSAVG: 3333000 600.217 -12.9671 71.5982 -13.5351 484.846 -147.699 65.9009 -142.627 -1118.96 TIMING: 3333000 CPU: 47585.7, 0.0229795/step Wall: 47585.7, 0.0229795/step, 25.0604 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3333000 6344.8698 12309.8962 4999.5353 250.4643 -113373.8297 1190.4166 1.5618 0.0000 35150.1516 -53126.9340 307.9638 -88277.0856 -52940.8797 308.8761 -12136.1424 86.8040 454462.7995 -13.1200 -11.2996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3333000 WRITING COORDINATES TO DCD FILE AT STEP 3333000 WRITING COORDINATES TO RESTART FILE AT STEP 3333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3333000 FINISHED WRITING RESTART VELOCITIES SMD 3333100 -14.0506 -2.44859 -27.8109 0 0 -49.3595 PRESSURE: 3333100 -11291.5 -356.736 -37.8645 -356.736 -11506.3 -248.203 -40.4878 -254.708 -13123.2 GPRESSURE: 3333100 855.588 -371.103 -108.642 -101.025 571.909 -188.852 -53.9299 -161.727 -855.009 PRESSAVG: 3333100 747.467 90.1935 132.742 90.1935 369.667 -36.26 131 -51.1567 -1011.91 GPRESSAVG: 3333100 747.004 92.1279 114.891 91.5033 380.576 -30.5496 123.25 -64.5733 -1017.13 ENERGY: 3333100 6327.0337 12237.3638 4988.4199 242.7419 -113321.3286 1122.0371 1.5332 0.0000 35317.3690 -53084.8300 309.4288 -88402.1991 -52905.6030 309.3380 -11973.6578 190.8294 454414.6946 35.0744 36.8153 SMD 3333200 -14.2594 -2.44911 -27.7814 0 0 -59.9622 PRESSURE: 3333200 -11733.4 -86.085 390.161 -86.085 -11134 36.0703 398.158 23.0925 -13481.6 GPRESSURE: 3333200 752.908 -165.063 308.394 -134.025 971 15.8018 353.285 44.7154 -1207.32 PRESSAVG: 3333200 666.916 51.0933 -0.43315 51.0933 534.775 -131.085 8.04813 -149.738 -1180.61 GPRESSAVG: 3333200 676.138 48.476 7.55897 41.668 530.513 -136.502 13.0921 -135.455 -1187.49 ENERGY: 3333200 6386.2749 12066.6585 4975.2460 246.1485 -113622.4220 1457.9588 1.5635 0.0000 35348.0434 -53140.5285 309.6976 -88488.5719 -52956.1254 309.4842 -12116.3123 172.1970 454313.2595 7.0271 6.3866 SMD 3333300 -14.3325 -2.44606 -27.6796 0 0 -95.6662 PRESSURE: 3333300 -10877.8 -84.4407 -57.9186 -84.4407 -11448.8 -546.343 -44.7249 -568.036 -13175.1 GPRESSURE: 3333300 1093.58 -153.138 92.1788 -39.6216 693.587 -404.195 -27.0821 -272.724 -1240.55 PRESSAVG: 3333300 646.369 -23.6429 95.6427 -23.6429 459.272 -97.5273 115.985 -130.512 -1142.27 GPRESSAVG: 3333300 638.209 -18.8577 100.375 -19.8746 457.719 -94.1023 107.475 -134.573 -1131.7 ENERGY: 3333300 6332.5062 12320.8541 5067.2259 242.2345 -113170.8472 1047.8529 1.4016 0.0000 34946.7349 -53212.0371 306.1816 -88158.7720 -53028.7127 308.8229 -11833.9091 182.2057 455259.6918 -12.2112 -11.9240 SMD 3333400 -14.7109 -2.7756 -27.8489 0 0 -37.1962 PRESSURE: 3333400 -12150 -300.27 -86.291 -300.27 -12190.2 -589.238 -81.8317 -602.11 -13872.6 GPRESSURE: 3333400 199.497 -165.327 -170.616 -39.5609 224.223 -546.199 -141.702 -480.621 -1766.49 PRESSAVG: 3333400 672.772 -134.507 139.758 -134.507 516.972 -164.377 148.5 -180.064 -1151.28 GPRESSAVG: 3333400 672.542 -138.494 139.584 -125.341 528.142 -170.25 152.088 -177.079 -1151.35 ENERGY: 3333400 6427.9034 12185.5385 4962.9785 261.9790 -112831.1057 861.5434 2.0116 0.0000 34954.9485 -53174.2028 306.2535 -88129.1513 -52987.4193 308.2106 -12737.6061 -447.5897 456291.2973 12.8216 16.4462 SMD 3333500 -14.5322 -2.63585 -28.1441 0 -0 65.0009 PRESSURE: 3333500 -11567.7 -150.203 391.323 -150.203 -11998.4 -215.888 389.783 -222.461 -12502 GPRESSURE: 3333500 930.138 -210.654 85.9699 -220.512 663.211 -267.886 179.191 -123.075 -436.75 PRESSAVG: 3333500 645.285 -126.047 141.754 -126.047 435.226 -319.515 144.153 -329.133 -1040.15 GPRESSAVG: 3333500 640.501 -115.228 133.606 -144.507 420.234 -316.312 146.728 -330.826 -1041.13 ENERGY: 3333500 6375.3182 12313.7545 4969.0135 253.4594 -113316.0442 1258.5928 1.8754 0.0000 34962.1924 -53181.8380 306.3170 -88144.0304 -53003.6237 308.0780 -12022.6626 385.5329 455773.1112 13.4542 6.5358 SMD 3333600 -14.7324 -2.60865 -27.7968 0 0 -56.0068 PRESSURE: 3333600 -11430.7 -192.551 71.3635 -192.551 -12275.5 -212.993 94.6738 -251.286 -12875 GPRESSURE: 3333600 545.397 -20.8388 16.4327 -38.6542 -4.35281 -56.8989 -67.7797 -133.669 -913.693 PRESSAVG: 3333600 694.799 -57.4563 -82.9676 -57.4563 338.823 -184.226 -73.4146 -202.81 -1081.6 GPRESSAVG: 3333600 691.961 -66.0467 -83.9035 -47.3006 341.069 -188.584 -69.7459 -206.154 -1082.52 ENERGY: 3333600 6377.5480 12142.3453 4936.2602 246.1481 -113104.1263 1081.9180 1.1242 0.0000 35186.8335 -53131.9490 308.2852 -88318.7824 -52950.4011 308.2881 -12193.7586 -124.2162 456078.6967 -15.9941 -16.4963 SMD 3333700 -14.464 -2.7823 -28.0904 0 -0 45.6435 PRESSURE: 3333700 -11769 74.3638 -114.685 74.3638 -12092 -160.099 -106.463 -161.366 -13271.5 GPRESSURE: 3333700 188.212 293.379 -162.24 195.208 -125.998 -29.3085 -152.44 -58.3836 -1379.76 PRESSAVG: 3333700 576.085 14.1717 -29.3135 14.1717 424.027 -146.827 -23.4047 -154.691 -945.653 GPRESSAVG: 3333700 586.236 14.507 -27.4996 15.2526 426.099 -151.059 -24.7254 -154.169 -947.496 ENERGY: 3333700 6413.7714 12137.5782 4966.3757 249.2633 -113029.9197 985.4083 2.5424 0.0000 35129.9923 -53144.9881 307.7871 -88274.9804 -52956.2474 308.7420 -12377.5350 -439.1829 455507.2210 18.1528 21.6131 SMD 3333800 -14.4345 -2.67291 -28.2412 0 -0 97.6781 PRESSURE: 3333800 -11326.4 -32.9115 -241.334 -32.9115 -11875.5 41.0057 -232.848 40.9093 -13142.7 GPRESSURE: 3333800 871.433 155.901 -214.713 144.543 415.043 65.4346 -124.641 20.9587 -1113.58 PRESSAVG: 3333800 668.432 90.5004 7.23193 90.5004 414.83 -137.952 20.0005 -146.694 -1043.08 GPRESSAVG: 3333800 670.613 105.684 10.2345 81.515 420.11 -135.978 14.6106 -144.409 -1036 ENERGY: 3333800 6307.6458 12155.9167 5014.9719 247.6897 -113519.8004 1242.8638 3.2885 0.0000 35325.7535 -53221.6705 309.5023 -88547.4241 -53032.1793 309.5868 -12114.8541 57.6316 455748.6440 13.3930 18.2403 SMD 3333900 -14.6626 -2.97665 -28.5687 0 -0 211.098 PRESSURE: 3333900 -11779.3 -126.079 -13.812 -126.079 -12308.3 -201.598 -7.11857 -196.457 -13885.1 GPRESSURE: 3333900 244.578 44.1971 -11.6127 10.2186 102.699 -60.7924 8.05991 -77.4895 -1690.13 PRESSAVG: 3333900 758.765 18.64 6.80153 18.64 371.362 -112.565 12.4223 -111.467 -1043.01 GPRESSAVG: 3333900 755.707 -1.8494 12.8071 16.0951 375.525 -102.821 5.8883 -110.163 -1039.43 ENERGY: 3333900 6361.9644 12301.2884 5021.0875 254.9078 -113341.2800 1105.8837 3.3327 0.0000 35056.7779 -53236.0375 307.1457 -88292.8154 -53054.2274 308.9279 -12657.5849 -447.6177 456376.5606 29.0384 30.6019 SMD 3334000 -14.6015 -2.80121 -28.3497 0 -0 134.698 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3334000 -11261 -196.604 196.656 -196.604 -12036.1 -299.193 206.539 -307.607 -13316.4 GPRESSURE: 3334000 944.515 -121.605 77.4994 -162.13 269.592 -306.014 134.402 -245.026 -1194.04 PRESSAVG: 3334000 828.643 -71.5062 113.799 -71.5062 283.655 -129.647 131.211 -145.525 -1169.11 GPRESSAVG: 3334000 827.972 -76.9349 104.277 -64.7332 276.637 -130.246 136.15 -142.86 -1170.06 TIMING: 3334000 CPU: 47608.6, 0.0229837/step Wall: 47608.6, 0.0229837/step, 25.0587 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3334000 6398.3324 12207.1987 5007.2691 237.3801 -113442.2261 1301.2699 2.8195 0.0000 35063.7801 -53224.1762 307.2070 -88287.9563 -53044.0290 308.2160 -12204.4759 6.6884 455777.6621 -18.9362 -21.8160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3334000 WRITING COORDINATES TO DCD FILE AT STEP 3334000 WRITING COORDINATES TO RESTART FILE AT STEP 3334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3334000 FINISHED WRITING RESTART VELOCITIES SMD 3334100 -14.6363 -2.59299 -28.7356 0 -0 268.385 PRESSURE: 3334100 -11210.4 -194.082 201.623 -194.082 -11925.9 320.131 223.159 271.999 -13431.9 GPRESSURE: 3334100 1023.68 34.6874 66.1928 -156.708 747.566 228.594 -11.844 -104.228 -1026.77 PRESSAVG: 3334100 768.204 -139.409 174.405 -139.409 398.393 -184.958 183.27 -200.478 -1134.07 GPRESSAVG: 3334100 772.382 -121.383 172.57 -141.052 390.847 -184.106 180.421 -210.997 -1138.75 ENERGY: 3334100 6341.5813 12335.8874 5035.2187 238.7092 -113321.2015 987.4070 2.2902 0.0000 35258.3895 -53121.7183 308.9121 -88380.1078 -52941.9011 308.9885 -12189.4219 248.1596 454591.4653 10.8438 8.1593 SMD 3334200 -13.9642 -2.36736 -28.2537 0 -0 100.634 PRESSURE: 3334200 -11668.3 -176.723 365.449 -176.723 -12069.8 -129.87 360.897 -136.59 -13518.8 GPRESSURE: 3334200 492.442 -66.6756 134.024 -92.1453 358.725 -166.262 162.763 -102.95 -1207.67 PRESSAVG: 3334200 785.561 -49.4738 70.1802 -49.4738 390.733 -136.592 74.4211 -165.073 -1157.02 GPRESSAVG: 3334200 774.66 -55.3929 79.8709 -46.9029 395.966 -132.279 77.2429 -163.321 -1161.27 ENERGY: 3334200 6308.4102 12121.0444 5041.2650 245.9460 -113562.9148 1267.7936 2.9458 0.0000 35387.9323 -53187.5774 310.0471 -88575.5098 -52997.6388 309.3186 -12418.9719 -118.8333 454485.9719 6.4255 3.1194 SMD 3334300 -13.9199 -2.25809 -27.8793 0 0 -29.7817 PRESSURE: 3334300 -11035 99.7067 105.362 99.7067 -11329 -249.37 114.31 -270.765 -13167.1 GPRESSURE: 3334300 1053.84 351.684 -6.2204 75.4043 595.568 -101.809 97.7655 -193.86 -954.626 PRESSAVG: 3334300 768.41 -47.0533 161.27 -47.0533 490.115 -56.5792 165.457 -71.9855 -1235.98 GPRESSAVG: 3334300 769.976 -41.8433 154.826 -55.7233 486.728 -67.3914 173.786 -64.1957 -1230.29 ENERGY: 3334300 6338.7577 12219.0388 4976.7418 262.7617 -113461.6841 1242.2651 2.9495 0.0000 35160.5575 -53258.6119 308.0549 -88419.1695 -53073.5205 308.5386 -11843.7079 231.5923 455438.7239 7.5159 8.8046 SMD 3334400 -13.8394 -2.21894 -27.8044 0 0 -56.1277 PRESSURE: 3334400 -11909.8 -273.631 221.181 -273.631 -11469.8 124.077 224.473 112.258 -13614.5 GPRESSURE: 3334400 363.775 -121.112 210.001 -4.56313 319.21 -231.368 32.2247 -77.6719 -1698.01 PRESSAVG: 3334400 789.693 -82.8759 54.9541 -82.8759 431.22 -165.837 54.5515 -172.498 -1272.74 GPRESSAVG: 3334400 796.777 -89.4258 56.9061 -71.9838 439.596 -160.034 51.9364 -185.17 -1268.78 ENERGY: 3334400 6364.2438 12166.7421 4938.4317 248.1579 -113192.6957 1049.5715 2.7697 0.0000 35104.1948 -53318.5842 307.5611 -88422.7790 -53135.0139 307.8930 -12331.3691 -338.3416 457008.6357 -17.2746 -10.8031 SMD 3334500 -14.0766 -2.4415 -27.8135 0 0 -53.3313 PRESSURE: 3334500 -11835.8 100.353 448.073 100.353 -11560.3 317.402 442.351 320.595 -13222.1 GPRESSURE: 3334500 673.185 177.362 317.333 219.384 525.835 124.825 166.583 106.454 -1179.23 PRESSAVG: 3334500 716.241 -197.489 15.7195 -197.489 496.614 -16.4201 22.3448 -26.9853 -1213.96 GPRESSAVG: 3334500 711.579 -195.178 12.4121 -201.599 495.913 -18.7894 14.7187 -29.5698 -1217.01 ENERGY: 3334500 6366.3150 12248.6770 5015.6089 250.4688 -113390.7201 1288.0634 1.6098 0.0000 34990.2563 -53229.7209 306.5629 -88219.9772 -53053.8320 308.1402 -12206.0691 6.5977 456243.2249 -0.3680 -3.1734 SMD 3334600 -14.1169 -2.80612 -27.9903 0 -0 7.74915 PRESSURE: 3334600 -11409.9 -223.603 197.077 -223.603 -11732.3 92.1151 193.866 92.2147 -13591.7 GPRESSURE: 3334600 1286.87 22.8322 244.103 32.8111 522.649 44.2096 22.1784 25.283 -1284.23 PRESSAVG: 3334600 771.037 -3.1623 44.6816 -3.1623 435.12 -14.961 39.4224 -12.6211 -1119.66 GPRESSAVG: 3334600 776.211 -9.30106 47.7415 -5.53159 426.885 -22.6567 45.4046 1.39647 -1119.28 ENERGY: 3334600 6356.9215 12132.5869 4994.8319 268.7954 -113360.6625 1286.6293 1.8963 0.0000 35086.3000 -53232.7012 307.4043 -88319.0011 -53055.8041 308.0390 -12244.6412 175.0935 455624.3829 28.8311 27.9378 SMD 3334700 -14.5941 -2.47652 -28.0044 0 -0 12.2883 PRESSURE: 3334700 -11540.7 -259.87 132.913 -259.87 -11951.5 89.3048 169.073 23.2077 -13815.3 GPRESSURE: 3334700 738.015 -90.0587 175.932 -88.3281 320.042 120.803 181.126 22.3438 -1537.33 PRESSAVG: 3334700 897.889 -79.1916 -26.3112 -79.1916 267.124 -60.9281 -26.1798 -67.6852 -1239.67 GPRESSAVG: 3334700 890.917 -72.4108 -22.1167 -72.7373 269.799 -55.5092 -19.5605 -69.2191 -1241.35 ENERGY: 3334700 6278.5621 12127.3681 4985.5417 237.9240 -113026.3298 1086.0007 1.5782 0.0000 35002.9443 -53306.4106 306.6740 -88309.3550 -53121.8485 307.0533 -12435.8422 -159.7573 456801.6723 -24.8862 -26.8776 SMD 3334800 -13.9485 -2.78112 -28.1223 0 -0 52.8909 PRESSURE: 3334800 -11741.6 -236.785 -12.4758 -236.785 -11885.7 -240.703 -18.6395 -245.358 -13425.6 GPRESSURE: 3334800 301.634 -194.802 133.109 -71.3744 400.554 -155.842 128.982 -128.637 -1315.52 PRESSAVG: 3334800 889.112 -33.154 113.994 -33.154 301.914 14.7665 120.834 -10.3692 -1140.49 GPRESSAVG: 3334800 885.899 -44.5037 115.171 -33.2429 298.544 17.7218 122.504 -13.6899 -1137.57 ENERGY: 3334800 6386.2858 12275.5177 5011.7124 262.7186 -113314.1687 1190.9335 0.9530 0.0000 34919.7016 -53266.3460 305.9447 -88186.0477 -53091.0287 308.0287 -12350.9827 -204.4436 456686.3992 16.8445 15.6232 SMD 3334900 -14.633 -2.53342 -28.3238 0 -0 122.564 PRESSURE: 3334900 -11233.1 -125.496 208.576 -125.496 -12679.1 -331.959 242.66 -400.163 -12948.4 GPRESSURE: 3334900 763.787 -2.64973 268.953 -169.837 -40.8452 -116.339 323.611 -108.833 -1033.56 PRESSAVG: 3334900 724.037 -44.6976 20.512 -44.6976 363.665 16.5041 29.0605 -10.2608 -1204.53 GPRESSAVG: 3334900 727.005 -39.3454 13.5215 -51.7253 371.047 13.9878 21.5207 -7.40132 -1208.66 ENERGY: 3334900 6373.6839 12103.7897 5033.7867 259.6727 -113128.1594 1026.2735 1.0630 0.0000 34946.9305 -53382.9593 306.1833 -88329.8899 -53201.5903 307.8219 -12286.8265 -103.5402 455668.9820 -38.9418 -36.8706 SMD 3335000 -14.4937 -2.63619 -28.4177 0 -0 154.835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3335000 -11561 -172.524 150.903 -172.524 -12238.7 -254.313 153.769 -280.569 -13338.7 GPRESSURE: 3335000 649.35 -152.11 53.9074 -160.187 378.176 6.81007 205.423 -84.6488 -1335.37 PRESSAVG: 3335000 896.507 -52.0536 -36.721 -52.0536 226.804 4.45284 -24.1284 -34.4385 -1194.69 GPRESSAVG: 3335000 899.978 -57.702 -29.7989 -40.3587 228.619 -5.1925 -22.502 -36.1215 -1191.25 TIMING: 3335000 CPU: 47631.8, 0.0231387/step Wall: 47631.8, 0.0231387/step, 25.2212 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3335000 6408.4320 12150.7948 5036.1158 251.9422 -113348.6926 1179.2243 1.3199 0.0000 34984.3174 -53336.5463 306.5108 -88320.8637 -53157.1111 307.3261 -12379.4694 -102.6162 455495.2074 -23.7922 -20.8859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3335000 WRITING COORDINATES TO DCD FILE AT STEP 3335000 WRITING COORDINATES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART VELOCITIES SMD 3335100 -14.4158 -2.60933 -27.8237 0 0 -51.8751 PRESSURE: 3335100 -11433 -129.203 47.6555 -129.203 -11784.2 322.646 46.5338 293.268 -13334.6 GPRESSURE: 3335100 663.953 -59.6059 -44.0674 -22.3575 383.32 243.983 8.68509 188.604 -1357.7 PRESSAVG: 3335100 940.478 -62.8979 104.8 -62.8979 310.791 25.9024 105.068 -3.05897 -1328.58 GPRESSAVG: 3335100 944.748 -51.8916 107.302 -71.3053 303.781 34.2528 98.9577 -4.60281 -1330.7 ENERGY: 3335100 6273.6809 12136.6735 4992.5734 247.0146 -113124.9672 1034.6356 1.6792 0.0000 35221.3071 -53217.4029 308.5872 -88438.7100 -53028.7318 307.7288 -12183.9344 -103.4758 455817.6398 -25.7689 -27.3911 SMD 3335200 -13.9448 -2.316 -28.1192 0 -0 50.4474 PRESSURE: 3335200 -11243.8 147.785 -177.615 147.785 -11760.3 293.005 -170.672 253.835 -13779.5 GPRESSURE: 3335200 893.026 8.3339 -246.459 235.497 415.853 329.497 -368.879 158.708 -1537.95 PRESSAVG: 3335200 810.174 -108.597 34.8826 -108.597 311.117 -29.9587 27.2538 -46.5084 -1124.47 GPRESSAVG: 3335200 819.35 -104.181 29.2819 -96.324 303.631 -24.5729 30.9518 -51.9352 -1126.12 ENERGY: 3335200 6295.0205 12080.2317 4983.9114 261.5437 -113156.7987 1072.7381 1.4419 0.0000 35271.4872 -53190.4242 309.0268 -88461.9114 -52999.3404 308.1806 -12261.1751 -76.3557 456067.0682 -1.0583 -1.0472 LDB: ============= START OF LOAD BALANCING ============== 47644 LDB: ============== END OF LOAD BALANCING =============== 47644 SMD 3335300 -14.1516 -2.50244 -28.6903 0 -0 248.496 PRESSURE: 3335300 -11234.3 52.7916 378.688 52.7916 -11359 349.676 370.428 344.822 -13266.5 GPRESSURE: 3335300 1054.32 -149.228 113.513 61.4842 779.087 119.393 136.815 143.282 -938.053 PRESSAVG: 3335300 872.928 60.5227 96.18 60.5227 236.015 31.7925 87.3472 25.5656 -1162.25 GPRESSAVG: 3335300 857.093 49.9279 84.0341 51.9301 248.278 28.9465 90.8107 31.7223 -1164.48 ENERGY: 3335300 6214.0841 12158.4889 4938.4828 236.2688 -113112.2451 1051.9259 1.7290 0.0000 35233.8622 -53277.4034 308.6972 -88511.2656 -53089.1416 307.7635 -11953.2492 298.4526 455598.2684 -17.7696 -19.7019 LDB: ============= START OF LOAD BALANCING ============== 47646.3 LDB: TIME 47646.3 LOAD: AVG 1.51483 MAX 1.55057 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2315 LDB: TIME 47646.3 LOAD: AVG 1.51483 MAX 1.55057 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2315 LDB: ============== END OF LOAD BALANCING =============== 47646.3 SMD 3335400 -14.0654 -2.6677 -28.5148 0 -0 187.187 PRESSURE: 3335400 -11670 230.271 164.969 230.271 -12261.3 -149.308 155.946 -152.225 -13219.2 GPRESSURE: 3335400 397.946 143.298 212.585 185.749 64.4961 -9.12339 -25.9806 -287.456 -1185.5 PRESSAVG: 3335400 823.898 -1.11692 30.9922 -1.11692 281.465 35.2767 23.5687 28.9619 -1135.11 GPRESSAVG: 3335400 824.581 -2.5753 41.0799 -1.61887 278.246 33.8976 26.5681 27.9864 -1128.52 ENERGY: 3335400 6425.3594 12004.7808 4946.7144 226.1327 -113470.5726 1199.2433 1.3104 0.0000 35354.5113 -53312.5204 309.7542 -88667.0316 -53127.7045 308.3872 -12383.5007 -241.0176 455511.6652 -9.9170 -8.5631 SMD 3335500 -14.3463 -2.6384 -28.0423 0 -0 22.7008 PRESSURE: 3335500 -11651.9 -52.7531 317.096 -52.7531 -11765.2 140.199 319.745 132.915 -13133.2 GPRESSURE: 3335500 626.362 0.931902 45.7503 27.6662 637.626 39.3436 297.489 33.7556 -1187.6 PRESSAVG: 3335500 811.519 67.8855 52.5666 67.8855 316.907 40.2626 46.1049 41.3899 -1068.76 GPRESSAVG: 3335500 813.094 72.5463 54.497 65.2681 325.312 52.6189 34.8554 30.8334 -1077.9 ENERGY: 3335500 6414.6690 12244.1469 4972.8617 253.5044 -113490.8747 1149.1577 2.1297 0.0000 35102.4599 -53351.9456 307.5459 -88454.4055 -53169.0617 308.0901 -12183.4517 25.4625 455697.7201 19.8879 20.1695 SMD 3335600 -14.2252 -2.80269 -27.8293 0 0 -51.6444 PRESSURE: 3335600 -11802.3 66.4219 -19.4724 66.4219 -13136.3 79.3891 -15.4887 90.013 -13654.3 GPRESSURE: 3335600 453.361 133.33 78.7668 -40.3026 -463.942 123.574 10.0349 -5.21901 -1553.84 PRESSAVG: 3335600 803.589 -3.42071 58.0322 -3.42071 394.983 86.2558 62.0485 85.8276 -1177.75 GPRESSAVG: 3335600 808.838 2.71128 58.1179 -3.04256 388.904 80.8612 71.9776 92.9474 -1172.29 ENERGY: 3335600 6439.7636 12234.5778 4937.7392 239.0182 -113069.9208 932.3260 2.0513 0.0000 35002.1945 -53282.2502 306.6675 -88284.4447 -53098.8691 308.1306 -12864.3013 -521.4720 456149.6220 6.9406 8.4854 SMD 3335700 -13.8608 -2.64326 -27.8998 0 0 -27.5216 PRESSURE: 3335700 -10653.3 -343.313 -56.9837 -343.313 -12451 164.984 -59.1382 175.922 -12745.6 GPRESSURE: 3335700 1188.37 -182.557 -138.493 -219.108 270.982 180.193 5.66343 139.845 -996.334 PRESSAVG: 3335700 886.539 -66.3903 67.3407 -66.3903 348.259 -29.3887 69.5061 -17.631 -1098.94 GPRESSAVG: 3335700 881.305 -71.9144 59.7386 -61.7215 338.055 -37.1012 74.7464 -18.8891 -1099.61 ENERGY: 3335700 6318.7429 12215.2289 4969.1101 262.0351 -113114.3687 1050.4914 1.9456 0.0000 34993.2277 -53303.5871 306.5889 -88296.8148 -53123.3587 307.2418 -11949.9654 154.3410 455567.2387 45.2849 39.9152 SMD 3335800 -14.2489 -2.52957 -28.3077 0 -0 113.858 PRESSURE: 3335800 -11153.3 -371.212 -179.121 -371.212 -11706.3 206.338 -170.179 187.298 -12999.3 GPRESSURE: 3335800 791.732 -268.288 -339.149 -13.8223 534.98 268.245 -48.2867 230.43 -944.449 PRESSAVG: 3335800 813.019 1.6652 -48.8355 1.6652 207.579 -1.49236 -42.4014 -18.1193 -1125.68 GPRESSAVG: 3335800 803.796 9.80752 -44.436 -3.02163 211.087 -1.85257 -60.2597 -14.7402 -1135.05 ENERGY: 3335800 6298.1891 12177.4131 4949.2198 253.2170 -113459.9830 1253.6946 1.6399 0.0000 35291.2113 -53235.3983 309.1996 -88526.6096 -53049.1954 307.6437 -11952.9548 127.4209 455414.5690 -35.0263 -40.0566 SMD 3335900 -14.1535 -2.91187 -27.9924 0 -0 3.96631 PRESSURE: 3335900 -11116.7 -263.764 220.361 -263.764 -11746.6 -187.187 215.546 -170.757 -13635.2 GPRESSURE: 3335900 769.832 32.2695 239.871 -83.2413 226.749 -86.0496 314.901 -157.039 -1250.68 PRESSAVG: 3335900 756.928 -28.2057 -21.1641 -28.2057 399.88 -12.4652 -30.0665 2.38203 -1120.3 GPRESSAVG: 3335900 761.647 -34.3934 -15.4506 -21.0118 397.747 -9.32592 -23.5473 5.94076 -1110.42 ENERGY: 3335900 6356.6774 12183.0169 4968.4748 246.8870 -113113.7886 1042.9731 1.6118 0.0000 35081.1773 -53232.9704 307.3595 -88314.1477 -53047.3098 308.6039 -12166.1530 -84.6991 455967.9327 12.1682 16.3250 SMD 3336000 -14.0823 -2.57946 -28.2274 0 -0 85.237 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3336000 -11110.6 -493.591 33.3451 -493.591 -12252.7 237.065 28.3494 258.897 -13339.1 GPRESSURE: 3336000 746.283 -187.383 -31.7305 -122.816 165.543 326.54 -80.9746 287.255 -1225.25 PRESSAVG: 3336000 809.702 -152.551 158.373 -152.551 421.267 69.0848 154.047 86.5744 -1155.17 GPRESSAVG: 3336000 817.325 -153.175 158.003 -156.58 426.125 74.2778 149.81 79.2061 -1154.8 TIMING: 3336000 CPU: 47654.8, 0.022969/step Wall: 47654.8, 0.022969/step, 25.0298 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3336000 6318.9944 12218.9960 4955.0047 247.7651 -113531.9341 1295.9191 1.7355 0.0000 35222.1057 -53271.4137 308.5942 -88493.5194 -53084.5849 308.6586 -12234.1265 -104.4729 455038.3670 25.2667 29.5493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3336000 WRITING COORDINATES TO DCD FILE AT STEP 3336000 WRITING COORDINATES TO RESTART FILE AT STEP 3336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3336000 FINISHED WRITING RESTART VELOCITIES SMD 3336100 -14.3453 -2.88081 -28.5006 0 -0 179.796 PRESSURE: 3336100 -11389 -159.003 178.582 -159.003 -12233.3 167.363 173.081 182.156 -13077.9 GPRESSURE: 3336100 520.627 84.0333 -2.73395 -68.8507 279.323 227.782 79.2711 158.736 -1054.45 PRESSAVG: 3336100 773.896 -65.2648 78.6984 -65.2648 323.783 97.9716 82.1585 99.2112 -1077.36 GPRESSAVG: 3336100 768.357 -68.0138 80.374 -72.7829 321.448 93.5378 86.1262 104.416 -1078.37 ENERGY: 3336100 6271.0547 12198.7612 4926.0108 257.1416 -113197.1485 1016.7182 1.0031 0.0000 35251.6337 -53274.8253 308.8529 -88526.4590 -53090.4291 309.2908 -12233.4097 -84.8349 455307.7969 6.7732 3.8103 SMD 3336200 -14.4537 -2.66976 -27.9027 0 0 -28.2574 PRESSURE: 3336200 -11454.7 49.7517 -210.746 49.7517 -11857.4 -195.572 -206.004 -221.864 -13214.4 GPRESSURE: 3336200 498.738 59.9798 -124.795 90.1725 75.2049 -62.8798 -70.7958 68.7042 -1365.41 PRESSAVG: 3336200 833.976 -82.9607 53.8706 -82.9607 281.414 -1.87238 46.4626 6.12867 -1131.9 GPRESSAVG: 3336200 840.154 -84.6536 46.1461 -82.0839 290.704 0.803267 52.5585 8.19716 -1132.86 ENERGY: 3336200 6386.2709 12148.3815 4928.3150 244.7863 -113265.1733 1088.1606 1.6057 0.0000 35157.8335 -53309.8198 308.0311 -88467.6533 -53118.4276 308.2219 -12175.5140 -263.8218 455955.0588 -5.5030 -0.6683 SMD 3336300 -14.4561 -2.98542 -27.8301 0 0 -53.8223 PRESSURE: 3336300 -11577.9 -180.219 -220.298 -180.219 -11873.3 -108.264 -233.436 -108.119 -12847.6 GPRESSURE: 3336300 552.877 -159.471 -173.209 -135.455 521.831 406.938 -212.661 147.479 -1012.1 PRESSAVG: 3336300 762.201 -40.0848 10.311 -40.0848 294.403 44.7744 9.39351 29.234 -1168.03 GPRESSAVG: 3336300 762.271 -35.1897 11.4835 -31.5395 289.37 44.4439 3.07635 23.5515 -1154.42 ENERGY: 3336300 6302.9843 12190.1251 4963.8359 234.3487 -113267.7170 1151.8327 1.8970 0.0000 35094.3817 -53328.3116 307.4751 -88422.6932 -53145.4919 307.7695 -12099.5949 20.8700 455801.8790 -37.1407 -34.2587 SMD 3336400 -14.5525 -2.81747 -27.612 0 0 -129.925 PRESSURE: 3336400 -11848.2 372.316 71.2229 372.316 -12315.8 -245.341 65.153 -255.168 -14019.2 GPRESSURE: 3336400 556.081 187.254 -1.57965 239.282 408.229 92.7152 86.3483 -89.2992 -1471.55 PRESSAVG: 3336400 801.725 27.2367 50.1361 27.2367 440.165 29.8709 46.0079 13.9753 -1238.81 GPRESSAVG: 3336400 802.823 27.3168 50.9326 21.0302 442.928 32.7441 46.6544 23.8702 -1246.87 ENERGY: 3336400 6336.3883 12227.3873 4985.0765 266.7293 -113468.6793 1082.1397 1.7043 0.0000 35282.0074 -53287.2465 309.1190 -88569.2539 -53098.2303 307.7258 -12727.7454 -169.0792 456232.2858 1.0265 -0.3735 SMD 3336500 -14.5627 -2.96058 -27.7475 0 0 -83.1879 PRESSURE: 3336500 -11492.7 350.815 -106.17 350.815 -12453.4 -142.704 -110.044 -150.163 -13344.2 GPRESSURE: 3336500 708.575 184.095 104.364 259.758 170.617 -72.8004 41.9752 56.8562 -1085.58 PRESSAVG: 3336500 748.97 6.4285 88.724 6.4285 338.89 53.5874 81.5186 47.3352 -1017.35 GPRESSAVG: 3336500 744.107 6.18603 97.048 10.5015 331.279 50.8208 71.353 43.8557 -1020.38 ENERGY: 3336500 6309.8114 12184.6979 4907.2763 251.1984 -113208.6093 1070.7382 1.4304 0.0000 35155.4657 -53327.9909 308.0103 -88483.4567 -53141.3347 308.4036 -12430.0934 -68.7962 456408.2548 23.5030 18.3338 SMD 3336600 -14.6818 -2.88421 -27.8478 0 0 -48.6998 PRESSURE: 3336600 -10954.9 158.986 222.194 158.986 -11692 102.181 224.253 85.3914 -13104 GPRESSURE: 3336600 1226.68 48.9763 220.07 -50.5486 508.724 116.561 203.26 -17.6944 -755.628 PRESSAVG: 3336600 840.54 15.4953 68.7248 15.4953 320.183 29.0286 74.558 6.05829 -1106.12 GPRESSAVG: 3336600 832.329 13.0841 64.1477 22.9919 322.748 24.8405 86.0942 -0.0686946 -1104.86 ENERGY: 3336600 6334.9465 12186.8900 4867.8472 249.2727 -113148.6102 1026.8805 1.9084 0.0000 35032.0667 -53448.7981 306.9292 -88480.8648 -53271.9864 307.5701 -11916.9928 326.5928 455983.0080 18.2014 16.7402 SMD 3336700 -14.6752 -2.76073 -27.8887 0 0 -34.8457 PRESSURE: 3336700 -11284 5.66446 190.292 5.66446 -12113.5 -197.2 211.002 -238.263 -13825.1 GPRESSURE: 3336700 1083.98 -150.933 46.7865 -88.6403 367.851 -89.5272 93.433 -51.1901 -1244.49 PRESSAVG: 3336700 881.706 -57.6427 124.932 -57.6427 367.559 -24.8387 136.97 -56.2911 -1217.08 GPRESSAVG: 3336700 886.134 -50.2263 127.587 -61.6305 368.317 -20.1312 133.87 -47.2342 -1216.34 ENERGY: 3336700 6362.2466 12053.9408 4925.1554 263.8128 -113371.7896 1149.5124 1.3126 0.0000 35147.2645 -53468.5445 307.9385 -88615.8090 -53289.1582 307.2891 -12407.5371 69.1152 454492.8297 10.7282 12.7030 SMD 3336800 -14.6781 -3.10463 -28.2407 0 -0 87.0953 PRESSURE: 3336800 -11870 159.089 333.369 159.089 -11840.7 311.081 330.75 315.561 -13261.8 GPRESSURE: 3336800 197.259 42.098 327.851 96.8882 287.84 200.117 141.094 369.869 -1333.07 PRESSAVG: 3336800 819.092 -5.40536 150.694 -5.40536 447.067 -29.2109 150.757 -31.3341 -1269.06 GPRESSAVG: 3336800 823.479 -4.97679 150.046 -6.68444 443.957 -29.1548 149.511 -33.7247 -1272.77 ENERGY: 3336800 6331.7084 12163.6766 4950.6342 256.4405 -113255.8728 1165.9092 2.0038 0.0000 34905.5678 -53479.9323 305.8209 -88385.5001 -53296.5586 308.3343 -12324.1440 -282.6576 456390.2544 -0.9668 -1.7797 SMD 3336900 -14.7184 -2.85772 -27.7925 0 0 -68.97 PRESSURE: 3336900 -10938.5 -176.456 181.198 -176.456 -11966.1 262.811 197.544 245.697 -13335.1 GPRESSURE: 3336900 1039.45 60.0598 257.926 -127.734 235.573 176.758 -3.38532 218.25 -1288.09 PRESSAVG: 3336900 770.823 -22.2889 125.362 -22.2889 395.034 54.8884 131.406 48.8727 -1250.81 GPRESSAVG: 3336900 760.085 -24.9331 115.31 -19.9799 405.825 54.9083 129.121 44.0405 -1255.59 ENERGY: 3336900 6350.8249 12092.3451 4909.3362 227.9931 -113562.3905 1295.9664 0.9281 0.0000 35126.8749 -53558.1218 307.7598 -88684.9967 -53374.4935 307.0047 -12079.9078 -4.3582 455344.2388 -28.3187 -29.8917 SMD 3337000 -14.4158 -3.02813 -27.613 0 0 -131.67 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3337000 -11250 -479.659 292.077 -479.659 -11607.3 -334.374 304.158 -332.653 -12791.2 GPRESSURE: 3337000 888.265 -194.368 209.032 -198.435 597.774 -325.21 97.359 -151.181 -761.427 PRESSAVG: 3337000 807.636 -84.5969 94.4399 -84.5969 487.775 12.4237 104.675 11.2055 -1220.62 GPRESSAVG: 3337000 813.167 -83.8605 102.739 -83.8199 485.114 11.408 105.427 15.709 -1216.19 TIMING: 3337000 CPU: 47677.7, 0.0229856/step Wall: 47677.7, 0.0229856/step, 25.0415 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3337000 6195.0419 12204.7931 4947.7346 242.5591 -113528.1180 1269.7903 1.3386 0.0000 34999.8086 -53667.0519 306.6466 -88666.8604 -53483.2046 308.1386 -11882.7966 241.5376 454762.1793 24.9311 27.3645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3337000 WRITING COORDINATES TO DCD FILE AT STEP 3337000 WRITING COORDINATES TO RESTART FILE AT STEP 3337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3337000 FINISHED WRITING RESTART VELOCITIES SMD 3337100 -14.7714 -3.07368 -27.9283 0 0 -22.4904 PRESSURE: 3337100 -11912.1 -199.556 306.675 -199.556 -12042.2 -175.062 314.647 -161.559 -14004.7 GPRESSURE: 3337100 402.28 5.38663 297.667 -41.0131 314.573 -5.39721 73.1528 65.8256 -1840.47 PRESSAVG: 3337100 764.604 -63.3924 52.2585 -63.3924 540.926 -103.121 75.3945 -114.332 -1341.45 GPRESSAVG: 3337100 771.536 -64.7934 49.2597 -65.965 533.835 -111.372 78.4194 -111.45 -1338.71 ENERGY: 3337100 6331.9006 12210.6555 4999.2927 254.6711 -113584.5431 1224.9907 1.8087 0.0000 34949.8044 -53611.4193 306.2084 -88561.2237 -53424.2460 307.1369 -12653.0049 -374.5387 455772.7213 -11.9731 -11.1120 SMD 3337200 -14.8708 -2.89681 -28.0894 0 -0 33.152 PRESSURE: 3337200 -11904.7 -320.213 312.442 -320.213 -11715.3 27.7321 339.954 1.99037 -13671.6 GPRESSURE: 3337200 741.32 -78.9788 147.744 -182.309 552.962 71.4739 252.422 -165.895 -1392.35 PRESSAVG: 3337200 810.375 13.2583 141.498 13.2583 538.364 23.1399 148.31 32.0274 -1322.93 GPRESSAVG: 3337200 804.139 -2.01511 142.24 8.48013 543.681 33.9493 146.919 29.9267 -1329.63 ENERGY: 3337200 6287.0515 12244.6723 4990.0444 251.9477 -113738.8717 1282.4274 1.7307 0.0000 35150.7838 -53530.2139 307.9693 -88680.9976 -53343.2147 307.8782 -12430.5168 -32.6883 454605.2539 8.6027 6.0647 SMD 3337300 -14.7697 -3.4459 -28.7378 0 -0 258.059 PRESSURE: 3337300 -11662.8 -459.955 -11.6684 -459.955 -11354.5 -250.528 -13.3314 -238.583 -13919.1 GPRESSURE: 3337300 677.879 -19.0456 -73.85 -156.707 463.376 -279.506 -101.976 -257.299 -1453.14 PRESSAVG: 3337300 727.145 -70.3504 110.304 -70.3504 576.499 -41.6763 120.041 -43.1937 -1318 GPRESSAVG: 3337300 727.817 -56.0917 108.738 -71.0147 577.423 -35.5936 124.818 -48.0102 -1313.53 ENERGY: 3337300 6380.8168 12293.8577 4944.6500 250.0388 -113195.5144 949.0256 1.8496 0.0000 34859.5089 -53515.7670 305.4173 -88375.2759 -53332.2529 307.4908 -12312.1394 -103.9603 455022.0754 -4.7848 -2.7623 SMD 3337400 -15.1556 -3.15615 -28.876 0 -0 305.692 PRESSURE: 3337400 -11104.9 -423.578 310.167 -423.578 -11984.3 162.327 318.209 157.457 -13311.9 GPRESSURE: 3337400 807.781 -164.854 -86.2804 -124.875 153.65 67.2988 64.5614 33.2432 -1291.08 PRESSAVG: 3337400 859.618 -92.8417 139.223 -92.8417 401.205 66.5772 143.583 68.0317 -1285.05 GPRESSAVG: 3337400 866.4 -93.1205 143.712 -98.5166 401.963 56.9052 130.936 72.9198 -1287.58 ENERGY: 3337400 6430.6995 12197.8638 4980.2993 244.0172 -113357.8243 1100.6615 1.5156 0.0000 34916.6768 -53486.0906 305.9182 -88402.7675 -53310.3962 307.4008 -12133.7176 -109.8832 453847.3709 -8.0766 -6.4067 SMD 3337500 -15.3508 -3.35778 -28.1339 0 -0 47.5725 PRESSURE: 3337500 -11095.4 -217.078 73.9739 -217.078 -12421.7 -79.137 78.0644 -83.5067 -13262.7 GPRESSURE: 3337500 1103.5 -245.43 9.8702 -55.1507 289.61 33.4369 147.345 -121.813 -1082.78 PRESSAVG: 3337500 870.587 -65.9366 34.2344 -65.9366 309.664 15.8774 29.6089 27.9715 -1017.32 GPRESSAVG: 3337500 862.865 -68.1297 29.4088 -69.1072 307.382 14.3171 47.2512 27.4697 -1019.27 ENERGY: 3337500 6374.2688 12149.2829 4992.9647 241.9492 -113578.9481 1058.6351 1.2016 0.0000 35423.4857 -53337.1602 310.3586 -88760.6459 -53150.9252 308.3123 -12259.9099 103.4422 453449.1134 54.3087 50.3262 SMD 3337600 -15.4134 -3.45225 -28.4004 0 -0 139.774 PRESSURE: 3337600 -11721.6 -48.1349 174.625 -48.1349 -12515.1 85.3237 179.643 83.2017 -13369.7 GPRESSURE: 3337600 764.391 69.2557 75.3476 -74.9597 75.4224 59.0456 143.876 -40.4082 -1179.61 PRESSAVG: 3337600 783.652 -63.9622 66.338 -63.9622 331.373 10.8771 77.559 -3.8731 -1199.69 GPRESSAVG: 3337600 790.324 -64.8794 66.2214 -53.3304 338.02 23.6031 72.8177 -6.53432 -1197.56 ENERGY: 3337600 6430.6951 12332.2080 5026.7350 240.7598 -113429.9436 996.8348 0.6910 0.0000 35044.1635 -53357.8563 307.0352 -88402.0198 -53175.2981 308.4157 -12535.4560 -113.2638 454551.2807 -28.2201 -23.0707 SMD 3337700 -15.0772 -3.18801 -27.9882 0 0 -3.74595 PRESSURE: 3337700 -11601 -5.537 -57.885 -5.537 -11804.4 -339.749 -50.4443 -345.323 -12999.9 GPRESSURE: 3337700 599.863 -154.654 49.9645 -208.834 372.669 -271.32 -19.4347 -268.028 -969.721 PRESSAVG: 3337700 855.79 -61.1197 14.9449 -61.1197 487.751 -12.1943 36.9425 -38.526 -1153.23 GPRESSAVG: 3337700 852.234 -63.7566 16.9355 -62.8541 482.233 -6.67949 36.29 -32.1725 -1155.08 ENERGY: 3337700 6380.0656 12340.3413 5003.4171 262.4616 -113373.0693 931.5870 1.4231 0.0000 35098.2449 -53355.5289 307.5090 -88453.7738 -53174.5099 308.1562 -12135.0914 0.9371 454179.4699 63.4377 59.7956 SMD 3337800 -15.0391 -3.27017 -28.0472 0 -0 16.3924 PRESSURE: 3337800 -10858.5 -3.02947 -307.601 -3.02947 -10980.8 -106.361 -312.192 -116.929 -13085 GPRESSURE: 3337800 1356.1 -276.04 -211 -306.767 1208.45 -61.0579 -150.756 -100.222 -508.75 PRESSAVG: 3337800 779.075 -62.1508 55.4725 -62.1508 488.124 33.3451 78.2634 -2.80003 -1249.16 GPRESSAVG: 3337800 779.216 -68.7186 48.6995 -61.2406 482.567 27.5122 86.3707 -6.40878 -1241.72 ENERGY: 3337800 6262.3204 12381.7801 4944.3472 251.0831 -113705.1128 1308.0172 2.0623 0.0000 35235.8052 -53319.6973 308.7142 -88555.5026 -53134.9739 308.2247 -11641.4682 685.2663 453256.3976 6.0115 6.6877 SMD 3337900 -15.1956 -3.31204 -28.1412 0 -0 48.7156 PRESSURE: 3337900 -12046.3 -181.334 179.886 -181.334 -11672.4 -423.481 170.472 -428.625 -14333.1 GPRESSURE: 3337900 222.743 -99.3019 453.465 -78.1992 347.427 -85.4677 196.945 -123.092 -1848.49 PRESSAVG: 3337900 681.416 -118.471 23.9631 -118.471 397.037 1.49214 35.356 -31.345 -1214.73 GPRESSAVG: 3337900 682.276 -110.83 29.9084 -118.316 400.177 -11.6308 25.8616 -30.5673 -1220.49 ENERGY: 3337900 6400.4744 12332.6016 4996.1562 265.1832 -113186.7816 809.1933 2.8831 0.0000 35181.5893 -53198.7006 308.2392 -88380.2899 -53017.0486 308.8217 -12683.9444 -426.1053 454362.0661 -45.4255 -46.0133 SMD 3338000 -15.5962 -3.55751 -27.9268 0 0 -26.1327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3338000 -10922.5 -94.9171 324.445 -94.9171 -11608.9 -177.681 322.902 -184.384 -13297 GPRESSURE: 3338000 951.671 -61.3534 18.7023 -167.688 442.471 -43.2936 31.3935 51.7014 -1072.1 PRESSAVG: 3338000 821.205 -111.822 102.723 -111.822 407.33 -126.967 95.9136 -130.321 -1182.27 GPRESSAVG: 3338000 822.345 -99.7546 105.911 -117.981 404.439 -126.837 89.9832 -123.417 -1182.73 TIMING: 3338000 CPU: 47700.8, 0.0230361/step Wall: 47700.8, 0.0230361/step, 25.0902 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3338000 6338.2165 12363.7680 4938.3752 277.5515 -113440.0226 1221.9268 2.4858 0.0000 35176.4056 -53121.2932 308.1938 -88297.6989 -52927.2319 309.4594 -11942.7856 107.3458 453830.5789 15.4223 14.6844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3338000 WRITING COORDINATES TO DCD FILE AT STEP 3338000 WRITING COORDINATES TO RESTART FILE AT STEP 3338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3338000 FINISHED WRITING RESTART VELOCITIES SMD 3338100 -15.6177 -3.42485 -28.0247 0 -0 7.53704 PRESSURE: 3338100 -10820.3 -526.975 442.748 -526.975 -11694.3 -174.604 459.438 -202.344 -13089.2 GPRESSURE: 3338100 958.62 -86.2341 150.653 -182.484 700.605 -206.763 105.018 -169.287 -963.845 PRESSAVG: 3338100 883.287 -129.681 143.148 -129.681 401.232 -67.5055 143.301 -79.2499 -1226.6 GPRESSAVG: 3338100 877.002 -130.262 138.332 -127.089 406.158 -62.7238 140.008 -89.1219 -1229.46 ENERGY: 3338100 6356.9276 12278.4842 4926.3843 271.4864 -113467.9198 1257.8725 2.3073 0.0000 35208.3154 -53166.1420 308.4734 -88374.4574 -52979.0931 308.8478 -11867.9222 231.7932 454966.4654 19.3070 17.9004 SMD 3338200 -15.1986 -3.29111 -28.7751 0 -0 267.883 PRESSURE: 3338200 -11210.2 -257.171 71.8419 -257.171 -11882.7 58.4667 56.1721 58.5405 -13307.8 GPRESSURE: 3338200 1173.97 -61.2749 -67.1147 -59.9922 611.654 -43.0537 45.0952 135.664 -1096.15 PRESSAVG: 3338200 775.563 -120.099 106.235 -120.099 391.483 15.2234 99.556 11.0074 -1229.26 GPRESSAVG: 3338200 786.688 -124.488 101.819 -114.356 390.608 17.3936 117.272 10.6165 -1223.37 ENERGY: 3338200 6382.2693 12253.0103 4942.8831 253.6097 -113452.0729 1327.0364 1.8654 0.0000 35188.4673 -53102.9314 308.2995 -88291.3987 -52915.6512 309.2533 -12133.5722 229.8248 454151.5412 -20.7365 -15.3564 SMD 3338300 -15.2157 -3.16869 -28.5877 0 -0 202.444 PRESSURE: 3338300 -11308.3 -168.509 183.607 -168.509 -11260.3 109.469 172.524 106.428 -13483.2 GPRESSURE: 3338300 826.617 -287.026 125.263 -465.073 928.328 186.696 -23.2138 134.014 -1214.13 PRESSAVG: 3338300 901.776 -72.6922 113.458 -72.6922 489.097 -27.1435 121.631 -51.8424 -1317.18 GPRESSAVG: 3338300 900.514 -73.328 117.832 -81.7547 481.512 -30.4947 113.892 -54.233 -1314.57 ENERGY: 3338300 6349.8798 12382.3100 4985.3673 245.0057 -113523.6015 1208.1470 1.9001 0.0000 35176.3521 -53174.6396 308.1933 -88350.9917 -52985.1389 308.7116 -12017.2609 180.2724 454087.4603 24.5659 22.4840 SMD 3338400 -15.5012 -3.2159 -28.2307 0 -0 78.0735 PRESSURE: 3338400 -11861.9 -228.146 -38.2526 -228.146 -11337 -117.762 -14.0852 -146.397 -13716.3 GPRESSURE: 3338400 486.223 -114.069 -56.8549 -247.795 510.955 12.7274 -162.332 -134.019 -1603.48 PRESSAVG: 3338400 763.502 -60.3682 114.779 -60.3682 488.687 -78.8091 131.722 -111.1 -1267.25 GPRESSAVG: 3338400 768.826 -69.8151 115.756 -55.1371 488.711 -85.1584 133.445 -97.3413 -1275.05 ENERGY: 3338400 6360.6833 12435.1564 4966.9556 247.6044 -113498.2043 1155.7099 1.1874 0.0000 35180.8906 -53150.0167 308.2331 -88330.9073 -52959.8861 308.7012 -12305.0658 -202.1003 454606.4274 -5.0214 -5.8380 SMD 3338500 -15.5975 -3.25978 -28.1905 0 -0 63.7411 PRESSURE: 3338500 -11558.4 -457.239 -3.68501 -457.239 -11710.3 -37.0753 23.1847 -70.2564 -13226.6 GPRESSURE: 3338500 825.793 -62.4912 -153.929 -202.306 429.007 60.0002 215.911 -85.2438 -1204.74 PRESSAVG: 3338500 786.959 -88.6733 25.0733 -88.6733 544.338 54.6633 43.7623 32.6842 -1259.36 GPRESSAVG: 3338500 774.712 -76.2712 23.58 -87.5511 540.719 60.5338 31.5672 29.4564 -1254.15 ENERGY: 3338500 6366.6887 12330.7090 5036.4122 262.2485 -113517.6915 1131.7489 1.3082 0.0000 35268.5312 -53120.0448 309.0009 -88388.5761 -52932.2681 309.6264 -12165.0965 16.6857 454472.3827 23.9774 20.4286 SMD 3338600 -15.3325 -3.14144 -28.1976 0 -0 65.8763 PRESSURE: 3338600 -11681.6 -246.022 338.205 -246.022 -11660.2 97.4398 343.395 90.3152 -13410.2 GPRESSURE: 3338600 1017.11 -161.726 395.109 -154.506 682.929 5.62601 232.633 21.3708 -1014.43 PRESSAVG: 3338600 807.42 -102.305 105.27 -102.305 386.355 0.664221 112.324 -11.076 -1205.52 GPRESSAVG: 3338600 813.964 -106.464 98.5719 -108.667 400.868 -5.35406 118.653 -11.0411 -1208.63 ENERGY: 3338600 6421.8776 12240.4953 4937.3802 251.6737 -113801.6362 1559.0454 2.7631 0.0000 35277.1082 -53111.2928 309.0761 -88388.4010 -52928.7006 309.7158 -12250.6647 228.5361 453994.3592 -3.9142 2.0671 SMD 3338700 -15.207 -2.92026 -28.0249 0 -0 5.52188 PRESSURE: 3338700 -11618 -109.423 182.107 -109.423 -11813.4 -153.057 209.21 -187.513 -13966.6 GPRESSURE: 3338700 1037.37 -219.49 108.669 -0.932065 578.554 -43.9437 -107.268 -41.5341 -1467.64 PRESSAVG: 3338700 857.747 0.394369 87.3004 0.394369 372.765 1.51769 92.2119 -5.3407 -1288.78 GPRESSAVG: 3338700 859.654 8.82431 103.348 -2.21458 368.493 15.5202 95.074 -20.5829 -1295.89 ENERGY: 3338700 6462.3347 12188.0402 4929.0620 238.3723 -113608.9482 1371.6059 3.1204 0.0000 35358.4566 -53057.9562 309.7888 -88416.4128 -52879.6503 309.5689 -12465.9744 49.4282 454562.2290 -19.4230 -22.5805 SMD 3338800 -15.2794 -2.91221 -28.3326 0 -0 112.06 PRESSURE: 3338800 -11814.3 -94.6416 -136.001 -94.6416 -11517.2 321.089 -102.284 271.477 -13278.4 GPRESSURE: 3338800 520.763 -313.648 21.2059 111.7 760.854 221.302 -31.9282 289.456 -1450.45 PRESSAVG: 3338800 837.61 48.1589 -3.36314 48.1589 435.635 2.2495 26.742 -39.7351 -1321.72 GPRESSAVG: 3338800 836.523 31.6806 -15.1229 59.106 433.481 -3.1092 31.9712 -30.944 -1322.21 ENERGY: 3338800 6333.2236 12273.2319 4996.6094 252.8759 -113224.8233 1144.6090 2.9938 0.0000 35185.8203 -53035.4594 308.2763 -88221.2797 -52855.6298 308.8407 -12203.2948 -56.2767 455087.2621 -16.1595 -17.4025 SMD 3338900 -14.9603 -2.80087 -28.2151 0 -0 70.9068 PRESSURE: 3338900 -11831.7 217.864 -84.5288 217.864 -12451.9 176.971 -74.7794 158.919 -13903.8 GPRESSURE: 3338900 714.232 -4.83016 182.487 -142.562 33.9719 -9.98427 75.7539 -105.192 -1646.31 PRESSAVG: 3338900 747.51 -16.2569 58.6149 -16.2569 471.029 -36.7588 71.1862 -57.0657 -1251.33 GPRESSAVG: 3338900 741.515 -6.84229 58.4038 -23.191 472.882 -51.712 66.9321 -49.6222 -1248.74 ENERGY: 3338900 6450.8773 12255.9280 5007.5845 262.5082 -113478.7617 1232.3069 2.5504 0.0000 35237.6801 -53029.3262 308.7306 -88267.0063 -52843.6476 309.0747 -12729.1240 -299.3673 455388.4931 -10.9296 -11.4487 SMD 3339000 -14.8915 -2.74637 -28.3838 0 -0 129.15 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3339000 -11396.1 247.195 101.744 247.195 -12288.1 -1.86588 119.7 -13.2655 -13875.3 GPRESSURE: 3339000 836.338 -12.9087 90.0608 13.1823 301.805 -192.596 230.559 -5.06864 -1510.44 PRESSAVG: 3339000 807.573 -45.3598 -42.712 -45.3598 510.209 71.2656 -32.8154 58.7418 -1271.01 GPRESSAVG: 3339000 798.746 -50.1923 -35.0598 -46.437 505.407 84.7361 -25.9807 52.8994 -1260.68 TIMING: 3339000 CPU: 47723.8, 0.0229917/step Wall: 47723.8, 0.0229917/step, 25.0354 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3339000 6457.1766 12340.2891 4875.6115 257.3037 -113612.7072 1392.9935 2.1213 0.0000 35220.1989 -53067.0126 308.5775 -88287.2116 -52880.1469 309.5057 -12519.8159 -124.0983 454515.2936 15.5912 14.4895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3339000 WRITING COORDINATES TO DCD FILE AT STEP 3339000 WRITING COORDINATES TO RESTART FILE AT STEP 3339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3339000 FINISHED WRITING RESTART VELOCITIES SMD 3339100 -14.7652 -2.81452 -28.228 0 -0 74.6984 PRESSURE: 3339100 -11037.1 143.335 -208.03 143.335 -11507.3 -295.984 -212.909 -289.781 -12957.8 GPRESSURE: 3339100 1216.64 -5.91829 -44.4358 122.898 1045.76 -251.232 -47.365 -147.95 -786.715 PRESSAVG: 3339100 918.689 8.8797 -83.5702 8.8797 382.134 -91.2279 -86.0567 -83.4053 -1266.99 GPRESSAVG: 3339100 923.044 16.4216 -72.876 7.87388 384.238 -86.6326 -90.6823 -81.9313 -1279.12 ENERGY: 3339100 6383.3472 12327.1564 4970.4649 246.0742 -113823.7681 1667.4784 1.3788 0.0000 35196.5065 -53031.3617 308.3699 -88227.8682 -52849.9325 309.7720 -11834.0807 491.8971 455289.4809 11.2770 9.3871 SMD 3339200 -15.1645 -2.95498 -28.0516 0 -0 13.0773 PRESSURE: 3339200 -11598.9 -265.841 -423.908 -265.841 -12441 -444.541 -410.947 -465.049 -14489.5 GPRESSURE: 3339200 287.055 -335.761 -293.118 -78.2533 -231.961 -347.762 -21.1167 -455.561 -2138.4 PRESSAVG: 3339200 871.395 18.0624 44.5322 18.0624 431.219 3.30171 53.2619 -13.694 -1364.14 GPRESSAVG: 3339200 870.261 11.4395 35.7285 23.7846 426.493 0.255191 58.7968 -17.2917 -1359.75 ENERGY: 3339200 6491.5139 12287.9339 5031.3980 235.4186 -113223.2492 968.7061 1.0606 0.0000 35117.8806 -53089.3375 307.6810 -88207.2181 -52898.3207 308.7502 -12843.1125 -694.4340 457166.3420 -20.5099 -20.9971 LDB: ============= START OF LOAD BALANCING ============== 47736 LDB: ============== END OF LOAD BALANCING =============== 47736 SMD 3339300 -15.4544 -2.96829 -27.8688 0 0 -50.7846 PRESSURE: 3339300 -11091.6 -93.619 -174.509 -93.619 -11128.1 -521.792 -123.212 -591.051 -13353.2 GPRESSURE: 3339300 805.65 -49.6818 52.1798 169.821 728.196 -189.709 -75.2174 -329.088 -998.413 PRESSAVG: 3339300 767.309 -0.244094 -163.158 -0.244094 463.103 -88.6047 -140.553 -123.892 -1221.62 GPRESSAVG: 3339300 776.967 2.50925 -155.632 -1.79729 462.245 -85.7437 -140.606 -130.633 -1222.53 ENERGY: 3339300 6351.4963 12334.0476 4981.4450 252.2114 -113726.0761 1394.7026 1.4340 0.0000 35489.9652 -52920.7739 310.9410 -88410.7391 -52727.2805 309.3067 -11857.6434 178.4778 455104.6726 2.9323 5.5595 LDB: ============= START OF LOAD BALANCING ============== 47738.3 LDB: TIME 47738.3 LOAD: AVG 1.50752 MAX 1.5432 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22288 LDB: TIME 47738.3 LOAD: AVG 1.50752 MAX 1.5432 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22288 LDB: ============== END OF LOAD BALANCING =============== 47738.3 SMD 3339400 -15.2028 -3.21711 -27.8735 0 0 -49.4926 PRESSURE: 3339400 -11276.3 -711.016 41.6392 -711.016 -11765.1 -367.265 36.646 -356.372 -13481.1 GPRESSURE: 3339400 653.352 -181.568 169.23 -239.606 301.277 -250.855 185.291 -149.426 -1369.33 PRESSAVG: 3339400 808.762 75.7369 -44.9263 75.7369 530.328 -129.246 -27.7131 -151.86 -1322.15 GPRESSAVG: 3339400 807.549 85.0405 -50.888 78.9577 535.352 -140.944 -33.4253 -154.732 -1328.5 ENERGY: 3339400 6390.0858 12375.2890 5001.3769 249.8094 -113318.2104 1218.2713 1.0281 0.0000 35167.0644 -52915.2856 308.1119 -88082.3500 -52726.8200 309.9505 -12174.1773 -138.2322 455509.0889 5.6482 4.8000 SMD 3339500 -15.0496 -2.87144 -28.1026 0 -0 29.7228 PRESSURE: 3339500 -11506.8 -324.191 51.7713 -324.191 -11593.9 -187.317 71.5247 -212.694 -13509.3 GPRESSURE: 3339500 797.701 -85.7953 47.4364 -54.4798 391.862 -93.9345 -134.041 109.336 -1282.97 PRESSAVG: 3339500 782.928 -107.972 74.2934 -107.972 505.075 -101.658 74.9196 -95.1357 -1307.6 GPRESSAVG: 3339500 781.472 -118.793 69.8707 -100.097 508.966 -93.7036 72.1041 -96.5974 -1293.5 ENERGY: 3339500 6467.6774 12302.2909 4967.9081 245.2644 -113341.7857 1213.2042 1.1789 0.0000 35320.5527 -52823.7092 309.4567 -88144.2619 -52638.6884 310.3839 -12203.3258 -31.1363 455604.5668 -6.5337 -1.0214 SMD 3339600 -15.0271 -3.00646 -28.0466 0 -0 9.93547 PRESSURE: 3339600 -11558.7 -184.279 114.705 -184.279 -11864.5 -75.1308 117.618 -69.0319 -13271.4 GPRESSURE: 3339600 802.07 17.0419 30.3771 52.4918 288.47 -67.774 258.845 -8.43741 -1178.84 PRESSAVG: 3339600 708.905 -105.843 21.3551 -105.843 475.026 -90.3137 31.2551 -96.8523 -1132.57 GPRESSAVG: 3339600 713.174 -104.349 22.0283 -121.608 470.956 -96.685 41.8116 -91.3805 -1136.76 ENERGY: 3339600 6502.1543 12296.6199 4995.8903 238.8680 -113063.4393 1107.9767 1.5298 0.0000 35125.6866 -52794.7138 307.7494 -87920.4004 -52621.1582 309.8038 -12231.5407 -29.4317 456502.1008 17.1208 15.7909 SMD 3339700 -15.2714 -3.20576 -28.71 0 -0 240.048 PRESSURE: 3339700 -11874.3 1.22642 55.7204 1.22642 -12209.7 7.6691 58.5894 19.1152 -13827.1 GPRESSURE: 3339700 407.154 62.0822 249.375 231.028 160.225 63.1485 83.1765 -120.371 -1494.72 PRESSAVG: 3339700 778.068 -49.7962 33.5034 -49.7962 357.62 -26.3558 45.5805 -28.6878 -1106.16 GPRESSAVG: 3339700 770.716 -59.9773 31.9297 -47.4288 361.073 -27.5899 28.0023 -40.6487 -1107.67 ENERGY: 3339700 6449.0569 12313.9117 5025.9079 236.3820 -113289.0824 1238.3439 1.1640 0.0000 35224.4985 -52799.8173 308.6151 -88024.3158 -52613.4599 309.6342 -12637.0286 -309.1151 457334.5579 9.8429 8.0408 SMD 3339800 -15.385 -3.71443 -28.6223 0 -0 209.234 PRESSURE: 3339800 -11286.9 -432.906 115.159 -432.906 -11995.4 121.236 115.658 130.207 -13397.9 GPRESSURE: 3339800 969.227 -175.782 135.694 -261.701 335.598 -3.96403 -66.6076 -70.6531 -889.33 PRESSAVG: 3339800 759.991 -144.733 62.7155 -144.733 395.311 -96.9894 64.4259 -84.4905 -1198.11 GPRESSAVG: 3339800 760.236 -124.445 70.6759 -148.248 394.736 -98.0028 68.378 -58.1738 -1196.58 ENERGY: 3339800 6481.7888 12300.4919 5006.7249 263.7350 -113422.3194 1291.3751 1.1729 0.0000 35335.6786 -52741.3523 309.5892 -88077.0309 -52563.2153 310.1525 -12226.7227 138.4982 456301.5000 -14.2705 -13.8705 SMD 3339900 -15.7334 -3.51652 -28.7586 0 -0 256.221 PRESSURE: 3339900 -11145.4 -38.9923 67.4209 -38.9923 -11644.2 213.607 88.3608 185.86 -13181.8 GPRESSURE: 3339900 1136.37 -54.2365 -0.959065 55.126 602.88 105.413 34.3455 2.29199 -795.489 PRESSAVG: 3339900 790.624 -130.367 52.5232 -130.367 380.114 85.0171 64.5376 73.0889 -1157.81 GPRESSAVG: 3339900 793.221 -126.557 48.4187 -124.727 375.611 83.0943 60.6383 60.7779 -1160.32 ENERGY: 3339900 6387.9937 12291.3485 5018.0309 248.6467 -113586.1589 1400.0103 1.0804 0.0000 35466.5290 -52772.5194 310.7357 -88239.0484 -52588.0111 310.4922 -11990.4813 314.5856 456129.2362 4.3107 2.8381 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3340000 -15.7518 -4.22376 -28.2426 0 -0 76.6262 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3340000 -11454.3 289.383 -325.498 289.383 -12649.9 179.994 -329.288 178.091 -13248.6 GPRESSURE: 3340000 858.689 51.1801 -250.111 335.992 -191.399 9.72772 -238.757 118.973 -1160.9 PRESSAVG: 3340000 905.661 -126.611 -52.163 -126.611 313.085 94.8737 -51.4993 91.5264 -1163.49 GPRESSAVG: 3340000 902.414 -137.291 -47.8999 -131.387 315.736 103.914 -51.5679 90.4355 -1159.01 TIMING: 3340000 CPU: 47746.8, 0.023013/step Wall: 47746.8, 0.023013/step, 25.0522 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340000 6401.1277 12232.7175 5009.5780 262.1480 -113247.5593 1209.4510 0.9240 0.0000 35436.1690 -52695.4442 310.4697 -88131.6132 -52503.6668 310.7781 -12450.9369 -164.5379 456090.4611 18.4191 19.7127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3340000 WRITING COORDINATES TO DCD FILE AT STEP 3340000 WRITING COORDINATES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART VELOCITIES SMD 3340100 -15.6061 -4.24412 -28.224 0 -0 69.8248 PRESSURE: 3340100 -10956.4 -721.731 -102.223 -721.731 -12117.8 56.5285 -111.013 57.43 -13082 GPRESSURE: 3340100 1096.55 -475.328 11.1743 -575.493 213.165 96.7359 23.9757 -156.038 -930.03 PRESSAVG: 3340100 883.784 -131.764 -25.8204 -131.764 205.051 -4.31928 -30.9274 -5.31516 -1017.43 GPRESSAVG: 3340100 879.547 -138.337 -30.0288 -124.349 211.489 -5.559 -25.8226 7.01673 -1021.12 ENERGY: 3340100 6393.6710 12287.1477 5009.2968 249.9843 -113394.0437 1370.5374 2.0044 0.0000 35239.9215 -52841.4807 308.7503 -88081.4021 -52651.6003 309.9306 -12052.0697 126.5617 456552.9278 23.8007 23.3062 SMD 3340200 -15.9587 -3.7346 -28.05 0 -0 9.04728 PRESSURE: 3340200 -11276.7 114.879 162.725 114.879 -12197.8 93.8856 183.175 61.8419 -12605.9 GPRESSURE: 3340200 897.923 242.641 73.8448 104.51 5.31361 -54.1092 58.3375 106.418 -630.674 PRESSAVG: 3340200 843.654 -115.457 -24.7875 -115.457 176.367 -1.28597 -26.4157 -9.26635 -996.065 GPRESSAVG: 3340200 854.716 -108.645 -25.5665 -114.154 177.884 0.563742 -25.4322 -12.304 -1002.78 ENERGY: 3340200 6440.8493 12328.9226 4976.7284 261.3042 -113455.4967 1286.3682 0.4336 0.0000 35349.2958 -52811.5946 309.7085 -88160.8904 -52630.3936 309.4237 -12026.7939 90.8539 456253.7721 7.9850 9.9404 SMD 3340300 -15.7737 -4.00026 -27.9639 0 0 -21.2228 PRESSURE: 3340300 -11380 -142.409 204.78 -142.409 -11864.8 -246.737 207.69 -241.284 -13313.6 GPRESSURE: 3340300 722.065 -9.3553 100.101 -110.773 289.176 -257.621 -11.6561 -188.089 -1149.03 PRESSAVG: 3340300 729.01 -172.046 41.2439 -172.046 237.536 7.59366 41.0275 4.12735 -1054.66 GPRESSAVG: 3340300 727.28 -163.317 42.382 -171.4 230.465 1.27174 42.7897 2.93844 -1042.68 ENERGY: 3340300 6455.5391 12359.3662 5039.0264 252.8165 -113036.2993 941.3774 0.9530 0.0000 35210.7519 -52776.4689 308.4947 -87987.2207 -52596.0464 310.0368 -12186.1513 -45.9285 457166.7376 -29.3720 -28.3134 SMD 3340400 -15.7574 -3.74364 -28.3554 0 -0 114.416 PRESSURE: 3340400 -11962.2 -33.318 507.783 -33.318 -12401.3 207.949 509.401 207.42 -13594.5 GPRESSURE: 3340400 579.855 69.2682 250.011 77.8955 240.539 286.506 346.487 252.072 -1381.89 PRESSAVG: 3340400 723.308 -25.4499 109.751 -25.4499 245.975 -29.5551 113.315 -27.5881 -1005 GPRESSAVG: 3340400 722.213 -25.463 114.554 -25.0141 255.256 -31.4666 105.638 -28.2317 -1003.84 ENERGY: 3340400 6522.9210 12324.5570 5014.7557 263.8346 -113594.5352 1327.8907 1.7952 0.0000 35416.8512 -52721.9300 310.3004 -88138.7812 -52539.1374 310.3577 -12652.6549 -187.1640 456261.3658 -11.9052 -8.7912 SMD 3340500 -15.6301 -3.60569 -28.1263 0 -0 34.4954 PRESSURE: 3340500 -11469.2 -345.606 98.1692 -345.606 -11940.9 -119.416 102.369 -115.057 -13235.7 GPRESSURE: 3340500 984.794 -201.07 138.057 -191.842 422.038 160.057 135.198 69.775 -1075.96 PRESSAVG: 3340500 835.126 -108.942 75.025 -108.942 354.487 -108.928 84.6033 -116.559 -1118.06 GPRESSAVG: 3340500 835.408 -108.047 69.4063 -118.522 339.767 -97.9711 95.4539 -117.16 -1131.84 ENERGY: 3340500 6453.8509 12399.3295 4944.7318 246.8976 -113494.3848 1307.1572 0.5944 0.0000 35479.1780 -52662.6454 310.8465 -88141.8233 -52472.5754 311.3667 -12215.2886 110.2910 455480.1284 23.8509 14.4435 SMD 3340600 -15.525 -3.61465 -28.0444 0 -0 5.68277 PRESSURE: 3340600 -12108.9 -290.227 -63.2024 -290.227 -12365.4 -371.458 -62.4425 -375.617 -13381.8 GPRESSURE: 3340600 455.278 -239.171 -45.668 -88.0595 386.417 -149.937 56.7656 -60.5089 -1023.23 PRESSAVG: 3340600 750.61 -144.943 107.235 -144.943 458.224 6.91483 108.119 4.70798 -1169.45 GPRESSAVG: 3340600 740.123 -149.762 112.004 -140.254 464.8 8.8778 108.186 13.2772 -1155.67 ENERGY: 3340600 6456.0326 12245.0038 5021.1258 252.1882 -113310.7240 1057.8778 0.4761 0.0000 35614.8894 -52663.1303 312.0355 -88278.0196 -52474.1021 311.6108 -12618.7214 -60.5128 454856.4838 13.1293 16.4181 SMD 3340700 -15.7667 -3.61672 -27.6456 0 0 -133.198 PRESSURE: 3340700 -11659.9 -291.905 48.5252 -291.905 -12202.9 -383.445 57.6772 -395.797 -13669.5 GPRESSURE: 3340700 732.098 -200.562 106.818 -135.388 333.394 -130.246 35.0559 -278.939 -1410.88 PRESSAVG: 3340700 693.356 -61.5063 -0.105221 -61.5063 481.022 -110.606 4.46117 -115.582 -1165.36 GPRESSAVG: 3340700 710.581 -72.4785 -8.22389 -58.2947 475.013 -119.363 4.35911 -121.682 -1176.89 ENERGY: 3340700 6551.5783 12355.2509 5022.5760 241.6848 -113402.6092 1112.1787 1.1374 0.0000 35370.0453 -52748.1578 309.8903 -88118.2031 -52565.3138 311.1511 -12510.7711 -115.1281 453455.4310 3.0065 2.9019 SMD 3340800 -15.8376 -3.7568 -28.2358 0 -0 71.5035 PRESSURE: 3340800 -11569 -83.7236 -172.066 -83.7236 -11747.3 -613.749 -173.332 -622.179 -13110.9 GPRESSURE: 3340800 732.095 -69.4776 -79.6341 -12.9377 579.245 -239.365 -9.67405 -388.735 -1233.1 PRESSAVG: 3340800 766.802 -36.626 -119.688 -36.626 356.349 -126.512 -104.655 -144.669 -1162.6 GPRESSAVG: 3340800 757.929 -39.4872 -123.012 -42.2477 364.1 -126.529 -99.4166 -151.124 -1158.8 ENERGY: 3340800 6397.9070 12252.2343 5005.0224 247.0743 -113249.8312 1067.4273 1.7766 0.0000 35536.1048 -52742.2845 311.3452 -88278.3893 -52550.4742 311.0155 -12142.3967 26.0799 453687.4682 -13.1482 -12.2557 SMD 3340900 -15.5986 -3.48817 -27.732 0 0 -103.866 PRESSURE: 3340900 -11193.8 -198.468 -0.821818 -198.468 -11420 -285.118 10.369 -287.418 -13095 GPRESSURE: 3340900 1137.19 18.0828 -113.577 -40.6718 879.821 -94.1734 -76.4629 -177.524 -1071.55 PRESSAVG: 3340900 597.562 -78.7889 -50.1466 -78.7889 456.249 -72.7036 -40.5327 -82.0021 -1024.88 GPRESSAVG: 3340900 593.401 -75.9237 -36.8145 -67.7579 461.036 -76.3539 -48.89 -80.8009 -1024.79 ENERGY: 3340900 6395.5192 12338.5121 4937.0508 264.7247 -113452.7287 1211.0718 1.6412 0.0000 35563.4435 -52740.7655 311.5848 -88304.2090 -52555.1029 311.3098 -11902.9391 315.1544 453612.6673 9.6426 9.8808 SMD 3341000 -15.5322 -3.99888 -28.2893 0 -0 89.3689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3341000 -11973.5 -456.755 224.859 -456.755 -11884.8 -109.585 225.973 -120.089 -13578.3 GPRESSURE: 3341000 598.168 -390.966 207.792 -168.471 328.519 57.3477 -0.213972 -53.8717 -1488.89 PRESSAVG: 3341000 756.057 -129.457 1.32645 -129.457 480.551 -149.572 7.90669 -156.008 -1205.18 GPRESSAVG: 3341000 756.071 -117.637 -4.41819 -140.862 479.487 -144.554 12.5922 -157.123 -1199.35 TIMING: 3341000 CPU: 47769.8, 0.0229953/step Wall: 47769.8, 0.0229953/step, 25.0266 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3341000 6403.0532 12297.1914 4966.8714 264.1085 -113190.6722 1099.5084 1.8232 0.0000 35293.6793 -52864.4367 309.2213 -88158.1161 -52677.4792 310.8016 -12478.8692 -187.4024 455188.0998 10.4753 12.0688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3341000 WRITING COORDINATES TO DCD FILE AT STEP 3341000 WRITING COORDINATES TO RESTART FILE AT STEP 3341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3341000 FINISHED WRITING RESTART VELOCITIES SMD 3341100 -15.6336 -3.79191 -28.3343 0 -0 104.682 PRESSURE: 3341100 -11171.6 -432.475 313.055 -432.475 -11671.8 -3.39053 301.531 -10.7079 -13306.2 GPRESSURE: 3341100 989.724 -442.96 -99.6964 -148.395 570.82 240.101 80.9813 -61.0219 -1165.83 PRESSAVG: 3341100 769.417 -210.148 1.35822 -210.148 295.168 -143.828 -4.2991 -150.06 -1162.06 GPRESSAVG: 3341100 773.708 -218.16 12.1553 -200.654 288.133 -144.537 -19.5057 -158.181 -1165.12 ENERGY: 3341100 6434.4436 12265.2907 4881.5310 249.5580 -113381.4384 1275.9470 2.8133 0.0000 35464.1196 -52807.7352 310.7146 -88271.8548 -52624.1820 310.3250 -12049.8905 131.5726 454673.4875 -32.4910 -34.4252 SMD 3341200 -15.5152 -3.4144 -28.3917 0 -0 124.274 PRESSURE: 3341200 -11820.7 -240.302 201.7 -240.302 -11929.9 -636.281 195.949 -642.888 -13516.4 GPRESSURE: 3341200 274.021 -281.187 193.525 -197.438 290.242 -314.106 117.723 -328.845 -1356.82 PRESSAVG: 3341200 871.479 -275.325 46.5629 -275.325 325.428 -112.043 39.366 -119.402 -1174.6 GPRESSAVG: 3341200 873.168 -278.477 34.6717 -281.47 326.07 -104.675 59.9499 -112.006 -1177.41 ENERGY: 3341200 6475.3515 12318.7352 4939.6773 260.9534 -113222.6984 1065.4559 1.1360 0.0000 35249.4982 -52911.8908 308.8342 -88161.3890 -52729.6754 310.9629 -12422.3375 -264.1868 454791.1507 7.4343 7.2748 SMD 3341300 -15.1458 -3.63606 -28.4666 0 -0 149.939 PRESSURE: 3341300 -11601.4 -211.558 -327.498 -211.558 -12107.6 -362.749 -328.825 -370.035 -12959 GPRESSURE: 3341300 527.987 -259.254 -152.284 -119.857 572.499 -239.463 -65.1604 -229.278 -798.261 PRESSAVG: 3341300 728.783 -75.8456 -76.2404 -75.8456 404.459 -120.418 -79.7316 -127.914 -1251.2 GPRESSAVG: 3341300 731.433 -78.0358 -73.9412 -68.4919 412.27 -123.394 -83.9473 -129.425 -1250.8 ENERGY: 3341300 6414.0755 12320.3232 4979.7958 252.5016 -113597.4654 1317.4538 1.0626 0.0000 35380.9987 -52931.2542 309.9863 -88312.2529 -52741.9026 310.6316 -12222.6989 100.7415 453709.2565 -39.3200 -35.6992 SMD 3341400 -15.198 -3.65399 -28.1902 0 -0 53.5526 PRESSURE: 3341400 -11591.1 89.6375 -405.053 89.6375 -12237.6 -225.117 -413.072 -234.341 -12970.3 GPRESSURE: 3341400 730.654 29.5539 -227.14 -11.8969 196.885 -191.802 -94.1307 -281.152 -854.475 PRESSAVG: 3341400 726.241 -35.5661 -55.452 -35.5661 365.904 -102.946 -58.8425 -110.372 -1060.37 GPRESSAVG: 3341400 721.54 -23.6225 -54.7658 -36.6514 364.252 -95.1084 -60.9251 -108.769 -1057.66 ENERGY: 3341400 6451.2661 12211.6652 4981.2500 265.1620 -113644.5994 1343.0680 1.0260 0.0000 35398.2040 -52992.9581 310.1370 -88391.1622 -52804.6751 310.1901 -12266.3278 24.3545 453615.0620 10.5921 9.3783 SMD 3341500 -15.0531 -3.27563 -28.6512 0 -0 213.371 PRESSURE: 3341500 -11479.1 -254.679 -124.709 -254.679 -11750.7 130.813 -128.977 131.028 -13055.9 GPRESSURE: 3341500 925.723 -45.9528 57.9414 -154.239 340.13 82.9312 -91.5486 123.413 -930.348 PRESSAVG: 3341500 732.651 -64.8086 -62.6345 -64.8086 299.305 -60.8741 -68.976 -66.4076 -1082.5 GPRESSAVG: 3341500 739.214 -65.4573 -60.0533 -69.3671 293.443 -70.0184 -74.2114 -73.8025 -1088.56 ENERGY: 3341500 6502.7469 12306.8706 4963.5095 255.2732 -113679.9989 1367.2001 0.6511 0.0000 35200.6630 -53083.0845 308.4063 -88283.7474 -52903.8111 310.0882 -12095.2206 111.8351 453481.9621 -16.8488 -18.6347 SMD 3341600 -14.8853 -2.85826 -28.1508 0 -0 39.198 PRESSURE: 3341600 -11006.8 81.6741 211.723 81.6741 -11964.8 -215.798 227.438 -232.773 -12666.2 GPRESSURE: 3341600 1365.77 124.314 37.6513 291.234 310.167 -207.368 103.904 -103.929 -512.631 PRESSAVG: 3341600 747.616 -99.2537 39.3967 -99.2537 323.594 -73.5048 42.7133 -77.0778 -997.666 GPRESSAVG: 3341600 747.782 -113.793 40.5125 -111.652 329.909 -72.2685 41.4176 -67.5541 -998.065 ENERGY: 3341600 6360.1690 12303.3742 4987.4829 254.1627 -113583.7511 1338.0496 0.8246 0.0000 35220.6874 -53119.0008 308.5818 -88339.6882 -52930.6943 309.0935 -11879.2330 387.7676 454186.4572 24.5144 26.5416 SMD 3341700 -15.0225 -3.40897 -28.1933 0 -0 53.6162 PRESSURE: 3341700 -11676.8 -441.517 41.0891 -441.517 -12098.1 -30.0025 42.3621 -38.0101 -13270.7 GPRESSURE: 3341700 198.242 -96.6488 22.5276 -146.349 126.601 -75.7441 57.6094 69.6599 -1054.28 PRESSAVG: 3341700 719.429 -100.492 43.8715 -100.492 290.995 -32.4945 52.5854 -45.4585 -972.469 GPRESSAVG: 3341700 710.024 -90.9812 35.5158 -94.9983 289.475 -33.4181 58.4216 -50.8186 -973.002 ENERGY: 3341700 6332.3365 12209.3438 4991.5117 239.3051 -113029.9820 968.7877 0.8000 0.0000 35117.0999 -53170.7972 307.6742 -88287.8971 -52981.4289 308.3590 -12348.5337 -243.1462 455356.2652 12.6518 8.8322 SMD 3341800 -15.3276 -3.15478 -27.7977 0 0 -84.1603 PRESSURE: 3341800 -11442.7 -490.598 85.919 -490.598 -12176.4 36.9929 97.9994 23.4884 -13214.5 GPRESSURE: 3341800 695.953 13.4273 14.71 -182.791 89.2721 205.832 14.6386 182.567 -778.662 PRESSAVG: 3341800 565.378 -52.696 -26.8209 -52.696 272.751 19.9755 -23.1129 16.6436 -820.723 GPRESSAVG: 3341800 569.097 -39.9386 -24.2248 -49.8464 272.408 14.8571 -20.1671 31.5403 -813.541 ENERGY: 3341800 6391.6773 12202.6833 4940.3408 244.3155 -113660.8727 1235.4700 1.2517 0.0000 35560.5449 -53084.5893 311.5594 -88645.1342 -52897.1775 309.0869 -12277.8431 2.1876 454047.8894 5.8019 9.3215 SMD 3341900 -15.375 -3.38351 -27.7909 0 0 -86.8759 PRESSURE: 3341900 -11251.8 77.2712 -238.119 77.2712 -11664.2 319.439 -237.904 323.683 -12793.7 GPRESSURE: 3341900 824.675 100.712 -88.1912 -117.303 441.736 225.025 -274.759 184.616 -806.652 PRESSAVG: 3341900 675.062 0.464554 24.0216 0.464554 386.225 -7.09376 37.8783 -26.0926 -997.027 GPRESSAVG: 3341900 680.117 -22.4601 25.7256 7.00587 391.676 1.67073 37.849 -37.233 -996.431 ENERGY: 3341900 6333.9405 12258.4628 4962.7785 271.3701 -113374.7739 1218.4286 0.8228 0.0000 35265.7803 -53063.1904 308.9768 -88328.9707 -52875.4793 310.5777 -11903.2043 153.2531 454360.0365 21.4199 25.1207 SMD 3342000 -15.3123 -3.60212 -27.8803 0 0 -56.1732 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3342000 -11451.9 -288.565 81.7465 -288.565 -11835.4 103.961 81.7346 107.573 -13141.3 GPRESSURE: 3342000 947.423 -190.642 10.6945 -210.207 429.992 -18.4015 52.3443 -18.9879 -1212.3 PRESSAVG: 3342000 653.491 -64.5445 4.69045 -64.5445 431.362 -22.779 3.85764 -23.5797 -1166.14 GPRESSAVG: 3342000 649.378 -59.3537 12.4591 -71.1581 429.178 -26.5831 -4.00414 -20.9194 -1170.5 TIMING: 3342000 CPU: 47792.8, 0.0230471/step Wall: 47792.8, 0.0230471/step, 25.0765 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3342000 6365.6035 12228.6781 4991.5754 263.2148 -113388.6513 1305.0531 0.9473 0.0000 35197.0696 -53036.5094 308.3748 -88233.5791 -52847.5212 309.1514 -12142.8491 55.0381 454124.7669 -27.0968 -30.6494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3342000 WRITING COORDINATES TO DCD FILE AT STEP 3342000 WRITING COORDINATES TO RESTART FILE AT STEP 3342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3342000 FINISHED WRITING RESTART VELOCITIES SMD 3342100 -15.084 -2.97278 -27.8404 0 0 -70.3972 PRESSURE: 3342100 -11970.4 -509.548 -253.989 -509.548 -12529.1 -40.0646 -244.278 -51.9441 -13127.4 GPRESSURE: 3342100 476.598 -305.204 -280.333 -126.636 157.693 -118.705 -197.305 -1.6819 -1022.06 PRESSAVG: 3342100 790.89 24.5801 -35.9188 24.5801 383.323 -18.8772 -31.6144 -23.4481 -1081.8 GPRESSAVG: 3342100 801.722 29.2198 -45.311 34.8553 382.55 -21.818 -28.5229 -36.138 -1082.29 ENERGY: 3342100 6388.2604 12294.2640 4993.6289 269.7893 -113273.7020 1076.0448 0.9905 0.0000 35216.9489 -53033.7752 308.5490 -88250.7241 -52849.5228 309.3623 -12542.2827 -129.2576 454119.8855 30.8045 33.9948 SMD 3342200 -14.6773 -3.5939 -27.7796 0 0 -91.8497 PRESSURE: 3342200 -12012.9 68.7102 295.491 68.7102 -12617 30.5467 285.933 40.3638 -13421 GPRESSURE: 3342200 255.628 159.95 318.9 177.737 -207.536 159.831 343.934 207.73 -1241.69 PRESSAVG: 3342200 682.213 -95.4998 9.44738 -95.4998 452.867 18.1358 3.03841 27.4632 -988.944 GPRESSAVG: 3342200 683.593 -93.5373 12.4026 -98.6478 443.261 17.8837 -0.0150003 44.7155 -996.097 ENERGY: 3342200 6462.9385 12281.6998 4986.8878 246.6217 -113183.2616 862.7238 1.4288 0.0000 35240.3328 -53100.6283 308.7539 -88340.9611 -52916.4416 309.4976 -12683.6488 -397.8644 454240.1496 48.7121 43.5856 SMD 3342300 -14.1319 -3.28931 -27.6552 0 0 -135.424 PRESSURE: 3342300 -11525.5 -152.549 471.489 -152.549 -12164.6 -35.4213 471.259 -31.1629 -13373.6 GPRESSURE: 3342300 908.538 -112.991 447.478 -240.368 526.029 -69.3945 509.082 117.451 -1232.47 PRESSAVG: 3342300 665.171 -46.7208 46.4617 -46.7208 411.674 135.067 42.4289 143.133 -1090.11 GPRESSAVG: 3342300 657.925 -46.8894 39.2356 -54.1599 411.396 141.852 41.0584 132.188 -1090.07 ENERGY: 3342300 6365.0264 12224.1527 4990.8902 224.6075 -113250.5453 1147.6987 0.9756 0.0000 35283.6434 -53013.5509 309.1333 -88297.1942 -52821.6356 309.5932 -12354.5405 67.3668 453773.9964 -4.4209 -6.9169 SMD 3342400 -14.2267 -3.3228 -27.8605 0 0 -64.4462 PRESSURE: 3342400 -11223.2 94.2427 -143.483 94.2427 -11361.1 14.3605 -138.836 23.1798 -12920.5 GPRESSURE: 3342400 1014.51 -57.0931 -66.4025 -72.8906 768.573 -7.23312 -126.162 176.803 -728.744 PRESSAVG: 3342400 747.93 -52.7541 169.496 -52.7541 343.351 51.8347 173.243 59.06 -1126.38 GPRESSAVG: 3342400 744.106 -58.9751 177.925 -45.4634 342.17 56.1544 174.824 59.2261 -1123.21 ENERGY: 3342400 6371.9570 12141.3570 5046.2099 264.4781 -112870.7334 1008.6478 1.5539 0.0000 35025.4372 -53011.0925 306.8711 -88036.5296 -52833.0429 308.2186 -11834.9352 351.4472 454018.7798 -11.6997 -12.3122 SMD 3342500 -15.0057 -3.57115 -27.8287 0 0 -75.8212 PRESSURE: 3342500 -11755.2 120.544 519.857 120.544 -11898.3 97.4346 526.396 98.8985 -13395.2 GPRESSURE: 3342500 526.241 172.198 251.802 94.3809 -68.14 137.03 293.65 130.17 -1312.96 PRESSAVG: 3342500 754.429 49.0184 132.419 49.0184 373.098 77.7146 136.54 79.5255 -1085.37 GPRESSAVG: 3342500 761.869 56.2546 131.926 42.7338 374.425 66.5875 143.171 87.6875 -1085.88 ENERGY: 3342500 6395.6938 12187.8274 5064.1412 257.3128 -113474.4864 1179.5314 0.8808 0.0000 35303.6142 -53085.4847 309.3083 -88389.0990 -52895.0720 308.1019 -12349.5647 -284.9539 454533.9101 14.0534 16.8050 SMD 3342600 -14.5594 -3.30685 -28.007 0 0 -14.2448 PRESSURE: 3342600 -10943.3 188.484 566.911 188.484 -11262.3 -188.307 574.585 -191.954 -13450.9 GPRESSURE: 3342600 1198.68 53.7201 444.215 59.7008 626.333 -87.2515 166.974 -90.4051 -1375.18 PRESSAVG: 3342600 837.752 55.0117 182.455 55.0117 368.024 77.6207 188.375 78.635 -1120.86 GPRESSAVG: 3342600 839.634 46.652 181.655 68.0855 366.734 74.0442 182.819 85.222 -1124.88 ENERGY: 3342600 6414.1573 12203.0371 4987.8416 250.7365 -113267.6091 1034.9595 1.9159 0.0000 35360.8694 -53014.0917 309.8099 -88374.9612 -52825.5100 310.0319 -11885.4989 149.9431 454677.3309 28.3041 27.1630 SMD 3342700 -13.6885 -3.29899 -28.1131 0 -0 22.253 PRESSURE: 3342700 -11202.4 150.517 89.8088 150.517 -11534.8 258.907 105.642 267.752 -12899 GPRESSURE: 3342700 923.442 84.5079 -20.3074 -107.054 455.923 100.511 78.8359 144.278 -893.539 PRESSAVG: 3342700 690.42 73.6296 189.218 73.6296 417.576 82.4493 201.247 80.4446 -1242.72 GPRESSAVG: 3342700 684.342 74.7749 188.033 67.6376 420.881 82.9059 194.863 71.155 -1230.67 ENERGY: 3342700 6344.6779 12265.2248 5026.8814 272.2636 -113562.5560 1305.0592 3.1013 0.0000 35311.5546 -53033.7931 309.3779 -88345.3477 -52847.6696 309.5743 -11878.7089 161.9416 455386.6271 -44.9090 -41.8170 SMD 3342800 -13.9023 -3.34284 -28.2023 0 -0 52.9201 PRESSURE: 3342800 -11842.4 163.13 79.8944 163.13 -11700.2 104.075 89.1592 111.94 -13131 GPRESSURE: 3342800 498.591 215.886 71.0002 158.277 189.011 27.0106 91.6589 161.652 -1324.35 PRESSAVG: 3342800 718.704 27.7777 117.448 27.7777 362.061 29.2289 130.75 36.8323 -1139.17 GPRESSAVG: 3342800 723.418 32.5622 114.03 21.3271 359.462 30.061 145.417 32.3206 -1150.81 ENERGY: 3342800 6347.1056 12265.7874 5018.4099 267.6353 -112921.2718 933.9384 2.5669 0.0000 35119.9153 -52965.9130 307.6989 -88085.8283 -52782.1714 309.1683 -12224.5454 -212.2480 455605.7504 -19.4667 -22.6434 SMD 3342900 -13.9768 -2.61544 -27.9997 0 0 -17.8309 PRESSURE: 3342900 -11809 86.9389 339.937 86.9389 -12045.7 287.681 352.325 312.816 -13931.9 GPRESSURE: 3342900 975.666 103.677 15.4625 194.832 67.3923 99.2284 182.375 346.268 -1606.1 PRESSAVG: 3342900 804.751 55.1418 225.276 55.1418 457.615 2.17609 233.292 21.1677 -1214.7 GPRESSAVG: 3342900 800.554 51.8907 218.327 59.2142 455.576 -2.57519 225.786 26.8481 -1204.29 ENERGY: 3342900 6423.9211 12300.6518 5051.1499 252.2838 -113459.1360 1209.4979 3.6484 0.0000 35273.8669 -52944.1162 309.0477 -88217.9830 -52758.8921 309.9371 -12595.5264 -187.6808 454835.4175 15.8872 17.2793 SMD 3343000 -14.1189 -2.51866 -27.997 0 0 -19.1077 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3343000 -11318.5 -12.042 209.824 -12.042 -11711.3 -237.609 226.958 -226.027 -13763.8 GPRESSURE: 3343000 1094.62 -120.81 50.7415 -0.585865 401.769 -196.614 188.127 -204.243 -1067.61 PRESSAVG: 3343000 706.654 102.386 245.291 102.386 497.549 -60.9387 260.247 -38.8194 -1236.04 GPRESSAVG: 3343000 707.332 103.224 260.179 104.758 507.068 -62.8149 256.071 -40.712 -1239.77 TIMING: 3343000 CPU: 47815.9, 0.023045/step Wall: 47815.9, 0.023045/step, 25.0678 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3343000 6343.7894 12206.3968 4980.0848 262.5398 -113193.1516 1050.1168 3.1789 0.0000 35419.7230 -52927.3222 310.3256 -88347.0451 -52738.0673 310.2707 -12264.5140 142.9247 454627.6911 -10.6129 -8.4561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3343000 WRITING COORDINATES TO DCD FILE AT STEP 3343000 WRITING COORDINATES TO RESTART FILE AT STEP 3343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3343000 FINISHED WRITING RESTART VELOCITIES SMD 3343100 -14.0411 -2.77085 -27.8962 0 0 -54.4716 PRESSURE: 3343100 -11325.7 149.449 529.704 149.449 -11454.8 111.031 543.353 136.463 -13888 GPRESSURE: 3343100 946.812 34.7211 318.159 47.9079 570.175 168.724 470.706 9.78373 -1441.37 PRESSAVG: 3343100 819.712 37.4597 169.24 37.4597 398.596 45.23 192.3 49.74 -1297.87 GPRESSAVG: 3343100 813.297 40.9972 165.961 26.6138 391.088 50.597 188.862 55.4447 -1289.91 ENERGY: 3343100 6370.7837 12269.7599 5007.8901 251.0064 -113273.0384 1163.3879 2.6564 0.0000 35337.7055 -52869.8485 309.6070 -88207.5541 -52683.7293 310.1895 -12222.8129 25.2064 454477.4034 -26.5215 -28.5075 SMD 3343200 -13.9565 -3.09796 -28.0412 0 0 -4.43461 PRESSURE: 3343200 -11724 -156.054 343.768 -156.054 -11811.2 -223.382 350.087 -200.303 -13899.2 GPRESSURE: 3343200 636.259 119.191 194.359 -102.046 86.8391 -273.665 417.833 -108.586 -1478.94 PRESSAVG: 3343200 814.81 56.4943 107.541 56.4943 412.374 -37.858 119.754 -12.6986 -1207.33 GPRESSAVG: 3343200 814.968 48.7069 105.541 70.0145 413.302 -38.8696 118.428 -21.0193 -1212.56 ENERGY: 3343200 6484.6530 12241.0516 4969.8138 243.9474 -113102.6402 917.4173 2.3623 0.0000 35343.7030 -52899.6919 309.6595 -88243.3949 -52718.1692 310.8903 -12478.1198 -251.9468 455257.4548 6.6163 5.2374 LDB: ============= START OF LOAD BALANCING ============== 47828.1 LDB: ============== END OF LOAD BALANCING =============== 47828.1 SMD 3343300 -13.9424 -3.32177 -28.0992 0 -0 15.3607 PRESSURE: 3343300 -11362 -272.005 158.157 -272.005 -11897.5 -136.806 161.938 -109.815 -13048.6 GPRESSURE: 3343300 665.052 -85.4449 92.3721 -109.997 178.115 7.60821 122.988 14.0579 -1127.05 PRESSAVG: 3343300 779.786 -89.0757 138.711 -89.0757 347.04 -94.2326 143.635 -69.9586 -1111.43 GPRESSAVG: 3343300 781.777 -79.322 141.804 -98.9493 349.323 -90.8274 167.162 -69.2628 -1114.96 ENERGY: 3343300 6384.5197 12204.9642 5032.0473 237.7249 -113314.8726 1181.0099 2.4003 0.0000 35384.3763 -52887.8300 310.0159 -88272.2063 -52704.8942 310.2301 -12102.7114 -94.6284 455600.6406 5.1338 5.3785 LDB: ============= START OF LOAD BALANCING ============== 47830.4 LDB: TIME 47830.4 LOAD: AVG 1.51491 MAX 1.55628 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23139 LDB: TIME 47830.4 LOAD: AVG 1.51491 MAX 1.55628 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23139 LDB: ============== END OF LOAD BALANCING =============== 47830.4 SMD 3343400 -14.0866 -3.14413 -28.4232 0 -0 127.566 PRESSURE: 3343400 -11208.6 -196.25 120.05 -196.25 -10857.5 -257.144 124.648 -235.183 -12485.9 GPRESSURE: 3343400 761.189 -234.464 -2.18988 -80.8356 1034.34 -147.2 13.4802 -187.989 -699.732 PRESSAVG: 3343400 687.422 -8.76597 84.2562 -8.76597 363.385 -114.576 88.2837 -88.0073 -1038.97 GPRESSAVG: 3343400 692.827 -13.6454 79.898 -15.3464 362.45 -120.659 71.6745 -87.4335 -1049.98 ENERGY: 3343400 6256.7733 12130.0508 5022.8469 247.5924 -113131.2395 1041.3470 1.5242 0.0000 35531.7923 -52899.3125 311.3075 -88431.1049 -52709.0674 310.0421 -11517.2901 365.2662 455086.0448 3.9452 1.7653 SMD 3343500 -14.3621 -2.68958 -27.6168 0 0 -152.918 PRESSURE: 3343500 -11491.5 205.317 -567.762 205.317 -12234.3 -136.792 -559.391 -127.352 -13164.1 GPRESSURE: 3343500 397.395 163.632 -262.501 137.992 9.12377 65.9231 -395.179 78.0645 -1485.25 PRESSAVG: 3343500 703.545 -57.4944 68.977 -57.4944 407.689 -76.6432 77.928 -64.9756 -1115.06 GPRESSAVG: 3343500 705.951 -57.8905 66.1675 -54.8927 400.982 -63.6183 75.721 -76.2588 -1111.87 ENERGY: 3343500 6408.5163 12140.3117 4936.7697 239.7255 -112983.1960 957.6667 2.9436 0.0000 35341.0417 -52956.2206 309.6362 -88297.2624 -52769.7909 310.4455 -12296.6432 -359.5785 456256.0959 -1.2751 -1.6443 SMD 3343600 -14.8083 -3.1844 -27.8981 0 0 -55.5482 PRESSURE: 3343600 -11043.5 -97.9304 -191.983 -97.9304 -12091.5 -238.95 -188.369 -233.381 -13134.3 GPRESSURE: 3343600 993.469 73.9962 251.939 89.887 92.061 -16.4921 22.4522 -166.049 -1385.77 PRESSAVG: 3343600 812.115 -17.0453 62.4817 -17.0453 346.654 -25.4176 68.2798 -18.5082 -1148.65 GPRESSAVG: 3343600 811.729 -7.7847 65.1329 -18.7842 350.919 -31.6922 75.0712 -11.5095 -1138.15 ENERGY: 3343600 6407.6734 12125.1448 4971.1111 245.4425 -113147.8506 1097.3195 2.3853 0.0000 35292.1846 -53006.5892 309.2082 -88298.7739 -52821.8711 309.5368 -12089.7575 -100.0786 456018.8737 3.3722 8.1667 SMD 3343700 -14.9907 -3.45635 -28.0729 0 -0 4.81817 PRESSURE: 3343700 -11903.7 -196.704 -199.908 -196.704 -11711.6 -169.612 -199.323 -157.541 -12996.1 GPRESSURE: 3343700 647.72 -141.184 -107.014 -98.4419 555.94 -141.509 -42.932 19.4829 -1093.76 PRESSAVG: 3343700 779.98 -37.7307 -1.30174 -37.7307 331.331 -96.9586 0.237299 -88.6636 -1164.15 GPRESSAVG: 3343700 773.443 -39.9577 -3.66329 -31.4808 343.265 -96.9346 12.3755 -96.639 -1163.02 ENERGY: 3343700 6333.4488 12213.4058 4937.8778 241.8316 -113254.1193 1130.2660 1.2099 0.0000 35443.3703 -52952.7089 310.5328 -88396.0792 -52766.7887 309.7329 -12203.8171 36.6340 455109.1905 -17.6115 -15.4384 SMD 3343800 -14.2688 -3.38517 -27.9209 0 0 -48.3303 PRESSURE: 3343800 -11374.6 -76.0358 -444.351 -76.0358 -11521.4 -109.879 -440.906 -95.0145 -13622.9 GPRESSURE: 3343800 1186.53 -147.463 -292.345 -20.6834 849.833 -33.4296 -313.452 74.8389 -1409.16 PRESSAVG: 3343800 773.428 82.5996 -24.2244 82.5996 358.109 31.7887 -22.9053 47.0248 -1104.48 GPRESSAVG: 3343800 778.184 79.0884 -24.416 80.1919 352.88 32.5072 -40.1858 61.3227 -1097.97 ENERGY: 3343800 6391.1831 12126.9474 4980.3439 263.2300 -113349.5627 1269.6159 1.4486 0.0000 35269.9381 -53046.8558 309.0133 -88316.7938 -52866.0350 309.7976 -12172.9948 209.0650 454715.5424 9.0193 11.0307 SMD 3343900 -14.193 -2.92426 -27.9363 0 0 -43.3357 PRESSURE: 3343900 -11581.6 -278.733 160.366 -278.733 -11194.6 -243.026 158.575 -231.056 -13204.4 GPRESSURE: 3343900 761.162 -10.0474 172.864 -82.0932 703.256 -177.969 113.373 18.4177 -1189.57 PRESSAVG: 3343900 795.291 58.5273 -119.093 58.5273 413.358 -70.0894 -117.662 -55.143 -1141.5 GPRESSAVG: 3343900 796.286 56.0344 -125.016 58.7921 407.432 -71.643 -107.851 -51.2822 -1147.88 ENERGY: 3343900 6247.2100 12307.2366 4991.6957 232.9747 -113157.1324 1046.5515 1.4965 0.0000 35326.2683 -53003.6991 309.5068 -88329.9675 -52817.6558 309.9157 -11993.5293 91.6160 455477.0801 22.3843 18.6121 SMD 3344000 -14.2705 -2.82526 -28.5661 0 -0 175.121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3344000 -11668.8 -57.0051 10.4312 -57.0051 -11845.6 -347.625 11.2868 -339.259 -13308.8 GPRESSURE: 3344000 851.821 139.625 21.4955 49.7341 361.697 -215.308 157.568 -82.187 -1079.51 PRESSAVG: 3344000 717.589 126.212 -67.0503 126.212 408.26 -85.3504 -66.7306 -72.0109 -1070.15 GPRESSAVG: 3344000 708.746 124.721 -58.1989 131.323 409.205 -88.3068 -75.8274 -78.5663 -1067.44 TIMING: 3344000 CPU: 47838.9, 0.0230634/step Wall: 47838.9, 0.0230634/step, 25.0814 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3344000 6388.1230 12213.8398 5033.1860 244.8692 -113420.9403 1295.2064 0.9604 0.0000 35261.4682 -52983.2873 308.9391 -88244.7555 -52803.6557 309.4237 -12274.4051 44.6677 455415.6515 18.5680 16.8383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3344000 WRITING COORDINATES TO DCD FILE AT STEP 3344000 WRITING COORDINATES TO RESTART FILE AT STEP 3344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3344000 FINISHED WRITING RESTART VELOCITIES SMD 3344100 -14.3186 -2.99828 -28.2223 0 -0 55.3521 PRESSURE: 3344100 -11557.7 -444.605 -193.311 -444.605 -11835.7 -168.512 -188.196 -167.055 -12751.4 GPRESSURE: 3344100 727.243 -115.074 -167.671 -153.688 547.121 -103.443 -61.3956 54.3344 -909.45 PRESSAVG: 3344100 608.167 65.4218 -24.5364 65.4218 466.739 -138.647 -19.6946 -134.156 -1042.73 GPRESSAVG: 3344100 613.465 73.1047 -19.0323 61.8023 466.408 -128.245 -23.9724 -129.148 -1051.79 ENERGY: 3344100 6395.3709 12275.5553 5043.6724 249.1514 -113288.2222 1197.3345 0.7428 0.0000 35169.6165 -52956.7783 308.1343 -88126.3948 -52776.0119 309.4023 -12048.2591 121.6382 456096.9588 10.7257 9.3624 SMD 3344200 -14.7429 -3.24789 -28.1979 0 -0 46.5098 PRESSURE: 3344200 -11731.8 108.336 -80.5352 108.336 -11708.7 11.2584 -72.3518 19.2367 -12807.6 GPRESSURE: 3344200 838.685 312.162 -163.558 240.132 418.769 -84.0148 -121.168 -3.47022 -891.953 PRESSAVG: 3344200 628.908 74.7306 -22.6437 74.7306 457.338 -139.143 -16.0924 -136.612 -1060.71 GPRESSAVG: 3344200 633.374 70.1873 -29.5899 71.5346 453.287 -147.751 -7.67417 -136.059 -1063.68 ENERGY: 3344200 6304.1658 12140.3228 4965.3463 262.4342 -113371.6134 1273.9122 1.2830 0.0000 35495.0971 -52929.0520 310.9860 -88424.1491 -52737.1500 309.5125 -12082.6772 121.8338 456070.1968 8.5127 7.6599 SMD 3344300 -14.3851 -3.06769 -28.3096 0 -0 84.9581 PRESSURE: 3344300 -11517.5 38.7007 -425.215 38.7007 -11852.2 -349.526 -414.358 -345.841 -13295.5 GPRESSURE: 3344300 634.991 79.0168 -461.754 -16.4459 331.285 -191.42 -240.041 -103.928 -1212.16 PRESSAVG: 3344300 623.466 34.8922 -95.6643 34.8922 390.492 -160.725 -88.0839 -154.517 -1037.56 GPRESSAVG: 3344300 621.283 34.3295 -88.0816 34.8917 394.461 -152.011 -92.2491 -161.495 -1036.18 ENERGY: 3344300 6461.4962 12214.5111 4950.0629 260.6442 -113311.2845 1168.2939 1.5840 0.0000 35303.3078 -52951.3843 309.3056 -88254.6921 -52769.4925 309.9608 -12221.7187 -81.9623 456610.4575 -7.8663 -6.8114 SMD 3344400 -14.3099 -2.84504 -28.3081 0 -0 84.1041 PRESSURE: 3344400 -11726.1 -46.0014 -204.608 -46.0014 -11277.4 -409.328 -200.853 -405.471 -13453 GPRESSURE: 3344400 636.655 -62.6825 60.4887 58.3369 650.419 -128.617 -50.671 -368.152 -1265.98 PRESSAVG: 3344400 581.436 118.02 -98.2288 118.02 429.993 -70.4193 -91.4174 -64.4856 -1071.55 GPRESSAVG: 3344400 584.68 116.98 -100.35 113.619 433.769 -80.1232 -95.7304 -59.7631 -1066.23 ENERGY: 3344400 6366.9262 12194.4827 5007.6955 251.9273 -113315.3333 1211.1259 2.1820 0.0000 35363.8633 -52917.1304 309.8362 -88280.9936 -52732.3197 309.7447 -12152.1687 7.0324 455962.2831 -20.0414 -15.9274 SMD 3344500 -14.0621 -3.0645 -28.1211 0 -0 18.8051 PRESSURE: 3344500 -11618.2 -66.5207 147.593 -66.5207 -11527.8 -117.781 159.649 -108.752 -13076.5 GPRESSURE: 3344500 685.269 97.059 109.273 -9.85473 384.045 -72.5515 84.977 -17.1448 -941.23 PRESSAVG: 3344500 680.093 -7.51372 -84.0134 -7.51372 430.954 -165.128 -78.23 -159.967 -1149.52 GPRESSAVG: 3344500 677.004 -16.9837 -85.3545 -2.79226 433.391 -162.731 -72.7886 -173.655 -1154.41 ENERGY: 3344500 6458.1262 12150.8206 5056.4305 251.8447 -113481.6889 1449.8095 3.4689 0.0000 35160.7867 -52950.4019 308.0569 -88111.1885 -52772.4924 310.3741 -12074.1849 42.6949 455553.5703 -12.8254 -14.6714 SMD 3344600 -13.8464 -2.89671 -27.7741 0 0 -102.089 PRESSURE: 3344600 -12216.8 -21.9392 -156.316 -21.9392 -11649.6 -121.678 -141.457 -100.345 -12822.9 GPRESSURE: 3344600 171.803 -73.1842 -147.708 -23.4226 384.761 -5.90245 -18.613 -62.7918 -761.638 PRESSAVG: 3344600 685.064 18.4907 -32.6806 18.4907 456.347 -110.213 -19.7342 -96.9182 -1080.35 GPRESSAVG: 3344600 680.26 26.1482 -43.4903 23.9531 453.178 -111.066 -20.7322 -78.6228 -1080.69 ENERGY: 3344600 6343.4305 12284.9515 4998.3425 236.3998 -112962.9889 915.1903 3.7814 0.0000 35256.2711 -52924.6218 308.8935 -88180.8929 -52742.4089 309.4825 -12229.7924 -68.3580 457773.9240 20.3533 17.5812 SMD 3344700 -13.6877 -3.40927 -27.8307 0 0 -82.7871 PRESSURE: 3344700 -11747.3 53.4322 -115.775 53.4322 -11550.4 -283.247 -104.862 -262.375 -12365.7 GPRESSURE: 3344700 878.04 -38.4719 -107.789 25.5854 700.143 -266.36 -33.856 -190.146 -482.311 PRESSAVG: 3344700 587.265 84.6849 -61.5321 84.6849 405.963 -39.4738 -50.831 -18.5026 -996.238 GPRESSAVG: 3344700 596.058 91.0681 -44.9229 75.0642 406.696 -32.3258 -38.9235 -25.0076 -1001.16 ENERGY: 3344700 6243.9878 12300.8001 5026.8173 245.8143 -113351.1422 1265.7852 2.3390 0.0000 35383.3958 -52882.2026 310.0073 -88265.5985 -52700.5137 310.0738 -11887.7769 365.2904 456053.1186 -1.0034 0.5327 SMD 3344800 -13.7454 -3.40674 -28.2773 0 -0 72.0015 PRESSURE: 3344800 -12050.1 61.1425 -290.049 61.1425 -11678.9 -367.007 -279.923 -348.778 -13132.7 GPRESSURE: 3344800 371.032 -153.498 -120.796 -39.5893 407.896 -212.09 -70.7971 -148.108 -1019.05 PRESSAVG: 3344800 631.703 95.8282 -151.185 95.8282 525.334 -90.2038 -140.235 -68.6657 -1182.12 GPRESSAVG: 3344800 624.736 89.151 -152.61 97.3188 521.91 -96.8324 -153.953 -74.4262 -1184.47 ENERGY: 3344800 6330.5993 12204.4647 5015.9006 230.2816 -113419.4143 1196.5827 3.0132 0.0000 35471.7351 -52966.8373 310.7813 -88438.5724 -52779.4405 310.5227 -12287.2109 -80.0417 457185.4703 -8.3612 -12.6074 SMD 3344900 -13.9005 -3.0778 -28.5253 0 -0 157.834 PRESSURE: 3344900 -12016.3 95.264 22.7854 95.264 -11378.4 -231.817 34.3588 -211.78 -13076 GPRESSURE: 3344900 327.981 -64.628 -61.131 -4.52765 500.842 -133.455 159.806 -290.326 -1180.05 PRESSAVG: 3344900 620.592 66.3888 -52.7437 66.3888 403.84 -137.026 -43.2597 -117.439 -1016.88 GPRESSAVG: 3344900 615.479 69.0145 -55.3344 52.9964 395.314 -136.062 -47.2189 -110.156 -1001.52 ENERGY: 3344900 6469.5840 12215.0502 4936.6655 252.6707 -113237.7357 1169.6491 2.1369 0.0000 35144.1677 -53047.8116 307.9113 -88191.9793 -52862.7098 310.0673 -12156.8896 -117.0767 456654.4246 2.5156 3.0925 SMD 3345000 -13.9627 -3.1827 -28.4063 0 -0 116.135 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3345000 -11635.7 159.523 -77.2155 159.523 -11454.5 -37.2867 -69.8053 -10.1362 -12834.5 GPRESSURE: 3345000 791.512 -34.1579 -19.2444 18.1387 580.905 117.889 64.7688 88.6103 -913.257 PRESSAVG: 3345000 517.456 30.395 -70.7467 30.395 528.021 -40.9473 -60.4051 -17.9866 -1149.08 GPRESSAVG: 3345000 525.104 27.3476 -77.7 46.1404 533.265 -32.6045 -43.8087 -23.8907 -1152.21 TIMING: 3345000 CPU: 47862, 0.0230306/step Wall: 47862, 0.0230306/step, 25.0394 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3345000 6380.5197 12193.7404 4965.1163 243.1142 -113272.4025 1235.4124 2.3581 0.0000 35172.4532 -53079.6882 308.1592 -88252.1414 -52894.1102 308.6853 -11974.8937 153.0533 455973.0916 -34.5344 -31.2803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3345000 WRITING COORDINATES TO DCD FILE AT STEP 3345000 WRITING COORDINATES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART VELOCITIES SMD 3345100 -13.908 -2.96796 -27.9542 0 0 -41.2637 PRESSURE: 3345100 -11200.5 120.805 -74.9522 120.805 -11587.1 113.481 -67.3313 137.627 -12911.9 GPRESSURE: 3345100 1016.75 -112.99 -67.8393 6.72171 458.239 158.204 75.7625 33.812 -806.195 PRESSAVG: 3345100 650.867 48.3771 -113.106 48.3771 423.55 -60.0787 -105.349 -32.2272 -980.439 GPRESSAVG: 3345100 648.353 44.4548 -107.759 50.2761 425.005 -72.1492 -110.541 -29.9488 -976.104 ENERGY: 3345100 6356.4561 12220.6405 4916.0540 234.7278 -113251.0451 1192.5477 2.4275 0.0000 35183.9190 -53144.2725 308.2596 -88328.1915 -52960.1224 309.7463 -11899.8266 222.9298 455728.3276 31.3262 32.4182 SMD 3345200 -14.4058 -2.62414 -27.9778 0 0 -33.4165 PRESSURE: 3345200 -10992.9 -59.5326 215.495 -59.5326 -11604.9 -660.07 236.275 -657.984 -13229.1 GPRESSURE: 3345200 1089.83 -10.4637 32.5311 93.8717 557.396 -343.697 247.177 -472.425 -1067.73 PRESSAVG: 3345200 640.047 9.86979 -32.9389 9.86979 424.735 -89.7705 -24.7641 -67.7716 -1051.6 GPRESSAVG: 3345200 643.961 20.3837 -38.6934 4.94917 421.727 -86.8944 -25.8502 -67.9099 -1053.79 ENERGY: 3345200 6323.0079 12248.1993 5014.7857 245.9314 -113358.1392 1145.4119 2.4985 0.0000 35170.0021 -53208.3025 308.1377 -88378.3046 -53024.5880 309.5519 -11942.3126 193.1644 455567.2332 4.3953 3.9677 SMD 3345300 -14.0658 -2.80191 -28.0803 0 -0 1.82451 PRESSURE: 3345300 -12038.9 -35.3967 -49.2253 -35.3967 -11994.6 302.099 -41.0028 316.07 -13708.3 GPRESSURE: 3345300 207.129 -96.792 -27.4281 -3.16842 138.068 141.93 85.9882 218.485 -1594.1 PRESSAVG: 3345300 592.799 51.1975 -47.2527 51.1975 448.247 -53.9238 -36.0385 -41.7053 -1075.29 GPRESSAVG: 3345300 583.572 46.5639 -37.5548 53.2691 455.899 -54.2324 -53.7332 -40.0319 -1072.32 ENERGY: 3345300 6436.9441 12214.6283 4979.2415 244.0749 -113512.7373 1133.0006 2.0928 0.0000 35308.7726 -53193.9824 309.3535 -88502.7550 -53007.2187 309.8691 -12580.5967 -416.3021 455657.5944 -11.4144 -10.9506 SMD 3345400 -14.3782 -2.82242 -28.2772 0 -0 69.9098 PRESSURE: 3345400 -11554.3 12.1058 55.5906 12.1058 -11674.6 54.2498 58.3997 71.473 -13446.9 GPRESSURE: 3345400 665.052 -149.597 -8.86472 -79.6855 203.197 -138.684 -48.3888 14.0649 -1361.85 PRESSAVG: 3345400 697.971 -10.7963 -69.7026 -10.7963 407.957 19.9405 -62.6583 33.5011 -1053.49 GPRESSAVG: 3345400 707.238 -15.6369 -76.0401 0.172941 403.02 15.4236 -43.3254 19.6254 -1057.35 ENERGY: 3345400 6442.0833 12266.8453 5002.5988 257.1958 -113764.8516 1435.0035 1.9262 0.0000 35233.4523 -53125.7465 308.6936 -88359.1988 -52944.4005 309.6025 -12225.2644 -164.5350 455527.7420 17.4784 17.6347 SMD 3345500 -14.6867 -3.00763 -28.1083 0 -0 10.8608 PRESSURE: 3345500 -12051.8 -59.3877 -104.812 -59.3877 -11468.5 -4.61331 -97.8616 14.6144 -13204.9 GPRESSURE: 3345500 529.588 -244.536 -21.7565 -69.0459 488.599 -62.5845 -74.9765 54.9476 -848.11 PRESSAVG: 3345500 621.018 93.4483 32.5 93.4483 471.781 32.2835 37.1573 49.1145 -1207.29 GPRESSAVG: 3345500 618.311 90.5647 32.8087 83.969 472.834 34.4382 21.9131 59.3978 -1204.1 ENERGY: 3345500 6311.2310 12187.1017 4994.7947 254.6496 -113629.0881 1268.0903 2.8364 0.0000 35314.0991 -53296.2853 309.4002 -88610.3844 -53107.6095 308.8897 -12241.7299 56.6923 455450.2355 -38.1626 -37.6512 SMD 3345600 -14.5628 -2.87095 -28.0563 0 0 -7.55295 PRESSURE: 3345600 -12245.3 -59.6235 -231.127 -59.6235 -11639 -216.451 -223.801 -210.359 -12898.3 GPRESSURE: 3345600 619.886 34.865 84.1242 -85.4111 652.161 -197.151 -74.892 -126.59 -458.681 PRESSAVG: 3345600 577.571 35.8471 -81.5028 35.8471 439.952 -71.7842 -76.6367 -61.3456 -1013.07 GPRESSAVG: 3345600 582.014 37.7665 -85.5066 39.8733 451.84 -72.4978 -73.8073 -58.4079 -1017.29 ENERGY: 3345600 6246.0664 12227.5380 4972.4045 246.2529 -113662.4224 1375.5515 1.5718 0.0000 35329.9570 -53263.0802 309.5391 -88593.0373 -53072.3610 308.7354 -12260.8663 271.1221 454490.0145 1.4834 5.5222 SMD 3345700 -14.5143 -3.02402 -27.9907 0 0 -30.6736 PRESSURE: 3345700 -11722.3 -94.8086 93.6161 -94.8086 -11923.5 -244.4 93.2955 -239.746 -13098.7 GPRESSURE: 3345700 991.008 -103.791 -28.3691 -31.2322 503.045 -58.5284 80.8906 -245.355 -933.924 PRESSAVG: 3345700 562.513 -28.4242 94.0497 -28.4242 447.6 56.7025 104.94 48.1812 -1003.21 GPRESSAVG: 3345700 564.145 -15.196 92.1851 -35.4751 433.515 63.1173 103.504 36.0411 -1006.79 ENERGY: 3345700 6299.0325 12276.5430 5025.1265 245.5359 -113814.7306 1458.5634 0.9444 0.0000 35255.8140 -53253.1711 308.8895 -88508.9851 -53068.5778 309.1712 -12248.1624 186.7096 454484.5560 2.3023 -3.0420 SMD 3345800 -14.7306 -3.20415 -28.2475 0 -0 58.195 PRESSURE: 3345800 -11442.4 -122.001 -267.442 -122.001 -11956.8 -369.269 -263.86 -360.722 -13668.1 GPRESSURE: 3345800 823.809 205.012 -250.671 24.2068 409.929 -282.674 -174.708 -289.766 -1333.31 PRESSAVG: 3345800 720.522 30.1191 -125.118 30.1191 452.975 -87.7564 -121.581 -81.6074 -1021.27 GPRESSAVG: 3345800 704.286 28.1886 -123.578 32.248 462.638 -86.46 -102.209 -70.4792 -1018.48 ENERGY: 3345800 6393.3125 12200.6172 4983.7347 258.9784 -113411.0125 1107.7542 1.0742 0.0000 35292.8743 -53172.6670 309.2142 -88465.5413 -52980.9754 309.3602 -12355.7710 -33.1920 455400.3622 50.7410 49.4822 SMD 3345900 -14.5872 -2.84591 -28.0908 0 -0 3.39043 PRESSURE: 3345900 -11759.3 -17.2948 133.465 -17.2948 -11940.4 -305.347 144.063 -308.954 -13614.8 GPRESSURE: 3345900 450.424 -1.03556 50.087 126.219 162.646 -62.5358 174.453 -18.8884 -1354.1 PRESSAVG: 3345900 635.424 73.5571 -90.1515 73.5571 376.326 -44.0782 -88.3551 -36.9182 -1079.62 GPRESSAVG: 3345900 639.203 67.3482 -85.1541 77.8217 373.301 -42.8313 -97.3077 -35.4531 -1077.82 ENERGY: 3345900 6314.1000 12277.6312 4966.1784 247.4894 -113271.1276 1022.8274 0.6205 0.0000 35351.4236 -53090.8570 309.7272 -88442.2806 -52905.6955 308.9661 -12438.1801 -247.0112 455616.1268 -22.6232 -21.7713 SMD 3346000 -14.2947 -3.15858 -27.8449 0 0 -82.372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3346000 -11544 56.8176 110.721 56.8176 -11625 -161.558 109.16 -149.346 -12773.8 GPRESSURE: 3346000 734.599 -44.8357 125.627 -36.5227 565.101 -256.158 180.363 -75.1539 -665.661 PRESSAVG: 3346000 635.91 43.0203 -26.5675 43.0203 452.666 -106.824 -25.2458 -96.7441 -1051.39 GPRESSAVG: 3346000 631.707 46.3829 -30.1126 28.7351 449.473 -114.831 -31.3962 -104.607 -1056.61 TIMING: 3346000 CPU: 47885, 0.0230476/step Wall: 47885, 0.0230476/step, 25.0514 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3346000 6384.4347 12250.3492 4988.1436 240.3480 -113456.1368 1186.1837 0.5200 0.0000 35286.3926 -53119.7649 309.1574 -88406.1575 -52934.9711 309.4222 -11980.9255 211.3463 455279.2963 12.3954 8.1903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3346000 WRITING COORDINATES TO DCD FILE AT STEP 3346000 WRITING COORDINATES TO RESTART FILE AT STEP 3346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3346000 FINISHED WRITING RESTART VELOCITIES SMD 3346100 -14.5959 -3.32821 -27.8832 0 0 -69.3922 PRESSURE: 3346100 -11776.3 120.983 -330.084 120.983 -11584.5 -118.82 -328.941 -109.867 -12785.8 GPRESSURE: 3346100 726.927 -91.3453 -138.784 79.2908 457.626 -335.097 -223.783 -63.7422 -872.985 PRESSAVG: 3346100 632.491 53.1177 -79.9698 53.1177 474.72 -91.5303 -78.1767 -82.9903 -1139.96 GPRESSAVG: 3346100 637.584 51.6046 -73.811 55.7404 473.903 -80.926 -73.7664 -85.8487 -1138.01 ENERGY: 3346100 6371.3298 12200.3439 5011.6420 256.0748 -113255.3580 1240.0048 0.3549 0.0000 34993.0416 -53182.5662 306.5873 -88175.6078 -53005.6037 308.9408 -12048.8596 103.8561 455499.9451 -10.9156 -8.8402 SMD 3346200 -14.3238 -2.84989 -27.4141 0 0 -232.705 PRESSURE: 3346200 -11863 -141.171 -168.289 -141.171 -11856.7 257.24 -165.466 265.385 -13413.6 GPRESSURE: 3346200 935.617 -214.862 42.3834 -123.008 433.704 386.336 -26.7092 163.487 -1322.28 PRESSAVG: 3346200 592.612 34.0666 -103.998 34.0666 475.481 68.0937 -100.778 78.3638 -1029.12 GPRESSAVG: 3346200 603.968 32.7064 -104.454 34.8894 475.08 63.6582 -108.523 83.3752 -1029.85 ENERGY: 3346200 6346.1687 12329.8972 4933.6902 268.7233 -113543.2692 1121.1203 0.8616 0.0000 35332.3723 -53210.4357 309.5603 -88542.8080 -53018.8766 309.5221 -12377.7600 15.6802 455304.9731 12.9926 16.3983 SMD 3346300 -14.5509 -3.23595 -27.7775 0 0 -106.836 PRESSURE: 3346300 -11659.4 243.486 65.9631 243.486 -11888.7 -20.0609 74.2691 -19.3668 -13374.1 GPRESSURE: 3346300 644.126 -105.845 -13.6087 77.099 176.122 118.315 172.233 7.27436 -1100.2 PRESSAVG: 3346300 643.259 50.6955 -77.4758 50.6955 553.51 37.276 -64.2422 27.1782 -1195.5 GPRESSAVG: 3346300 639.319 49.487 -83.1272 56.7592 541.443 31.3507 -54.9625 22.2011 -1190.47 ENERGY: 3346300 6379.5904 12235.5906 4950.3367 243.9400 -113364.8513 1277.4943 0.5082 0.0000 35035.2621 -53242.1290 306.9572 -88277.3911 -53058.4859 309.3199 -12307.4065 -93.3183 455994.2414 0.4233 -3.2368 SMD 3346400 -14.4854 -3.13027 -27.7747 0 0 -108.136 PRESSURE: 3346400 -11817.5 -215.629 77.2907 -215.629 -11558.1 -22.2272 80.7467 -33.3929 -13304.9 GPRESSURE: 3346400 654.673 -173.244 274.908 -170.098 547.319 128.361 158.304 -132.651 -1163.43 PRESSAVG: 3346400 731.943 -14.7713 38.9855 -14.7713 551.467 -60.4275 45.5147 -66.9181 -1221.84 GPRESSAVG: 3346400 721.869 -8.48102 40.9835 -8.93322 560.032 -60.2198 51.1933 -60.5394 -1217.15 ENERGY: 3346400 6387.8591 12247.9714 5002.8598 225.2719 -113546.4483 1202.3038 0.5355 0.0000 35225.4211 -53254.2256 308.6232 -88479.6467 -53067.7776 308.3657 -12226.8238 12.8545 454790.0688 20.5242 21.5829 SMD 3346500 -14.3869 -2.90089 -27.9334 0 0 -53.3731 PRESSURE: 3346500 -11776.6 -31.6107 99.5431 -31.6107 -11722.6 -51.4605 107.75 -53.8943 -12641.8 GPRESSURE: 3346500 458.965 125.991 44.1708 -116.173 237.337 50.3563 -89.7533 -31.1993 -667.539 PRESSAVG: 3346500 624.929 47.2779 25.9915 47.2779 360.698 85.8061 44.1864 55.9861 -1036.65 GPRESSAVG: 3346500 630.469 35.7184 21.5984 47.421 365.906 85.9017 27.4408 49.2487 -1046.43 ENERGY: 3346500 6317.5967 12297.8545 4987.3048 256.8367 -113557.5578 1215.8665 0.5886 0.0000 35134.1319 -53347.3780 307.8234 -88481.5098 -53162.9177 308.5336 -12047.0073 9.5877 455371.9449 -17.0091 -16.6860 SMD 3346600 -13.7797 -3.80756 -27.7715 0 0 -109.967 PRESSURE: 3346600 -11224.2 49.3853 375.542 49.3853 -11675.9 -508.123 382.569 -510.095 -12625.4 GPRESSURE: 3346600 900.639 43.082 175.395 -92.5394 590.013 -233.292 216.906 -231.168 -356.598 PRESSAVG: 3346600 551.399 9.65264 84.7586 9.65264 491.365 -121.18 92.3373 -124.023 -969.806 GPRESSAVG: 3346600 549.768 -0.241735 88.5405 2.63459 489.14 -117.87 91.9541 -122.52 -967.735 ENERGY: 3346600 6323.8675 12175.1296 5030.8103 268.1024 -113184.5065 982.8044 1.2151 0.0000 35037.5436 -53365.0337 306.9772 -88402.5773 -53183.4725 308.0628 -11841.8123 378.0185 455164.3714 24.3195 23.7244 SMD 3346700 -14.0495 -4.11048 -27.7588 0 0 -114.7 PRESSURE: 3346700 -11946.4 118.222 117.903 118.222 -12245.5 -463.908 132.015 -449.571 -13723.6 GPRESSURE: 3346700 272.318 -25.8643 31.4415 147.637 276.432 -222.64 293.927 -211.26 -1569.46 PRESSAVG: 3346700 474.961 37.4275 46.3543 37.4275 438.342 -40.282 58.2657 -30.4849 -938.147 GPRESSAVG: 3346700 483.915 48.98 48.3203 33.4814 437.946 -33.7479 61.9448 -29.7366 -937.01 ENERGY: 3346700 6327.6096 12209.7219 4977.7845 259.5522 -113149.6117 851.5611 2.1467 0.0000 35226.9409 -53294.2948 308.6365 -88521.2357 -53103.9008 308.2169 -12638.5097 -340.2377 455919.0794 -8.2810 -5.0497 SMD 3346800 -14.0783 -3.93248 -27.4602 0 0 -218.801 PRESSURE: 3346800 -11958.8 58.8498 -310.339 58.8498 -11670.6 -7.73788 -300.07 9.45694 -12506.4 GPRESSURE: 3346800 608.757 52.0281 -213.202 129.497 716.096 171.194 -80.1846 55.1887 -545.218 PRESSAVG: 3346800 499.799 -8.50507 3.76079 -8.50507 497.134 -56.3167 17.0977 -38.9851 -969.657 GPRESSAVG: 3346800 497.417 -5.26926 4.12156 -3.43554 498.2 -73.1414 25.9386 -28.7105 -968.511 ENERGY: 3346800 6342.4547 12189.8517 5000.9302 232.9369 -113426.4644 1154.7382 2.3611 0.0000 35217.2671 -53285.9245 308.5518 -88503.1916 -53102.2949 308.2154 -12045.2717 259.8783 454573.6693 9.0921 9.0354 SMD 3346900 -13.9828 -3.4401 -27.2526 0 0 -291.239 PRESSURE: 3346900 -12094.7 29.2673 -24.3254 29.2673 -12370.7 39.354 -7.15456 50.091 -13009.5 GPRESSURE: 3346900 787.754 -84.6265 13.8037 19.2364 281.431 20.3921 -5.26243 33.6834 -865.19 PRESSAVG: 3346900 505.865 36.9638 82.8624 36.9638 486.181 -71.493 97.0762 -56.5349 -973.854 GPRESSAVG: 3346900 503.361 33.2815 79.8384 33.8788 489.245 -58.4813 89.3609 -62.9694 -980.338 ENERGY: 3346900 6467.5564 12191.3350 4992.1717 244.8814 -113603.3691 1284.0905 1.4800 0.0000 35048.9006 -53372.9535 307.0767 -88421.8541 -53188.7604 308.4388 -12491.6444 67.9984 454994.4928 6.0643 4.0895 SMD 3347000 -14.419 -3.11283 -27.8913 0 0 -69.7058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3347000 -12262.5 230.241 -261.526 230.241 -12131.4 -133.821 -249.957 -133.682 -13649.9 GPRESSURE: 3347000 396.151 111.339 -144.981 167.736 208.967 107.965 -233.403 14.4828 -1206.06 PRESSAVG: 3347000 526.154 62.1787 -25.1379 62.1787 511.846 -110.196 -13.3248 -101.96 -937.01 GPRESSAVG: 3347000 529.182 59.3154 -30.5958 54.9906 497.889 -114.432 -11.9244 -92.8462 -928.317 TIMING: 3347000 CPU: 47908, 0.0230074/step Wall: 47908, 0.0230074/step, 25.0014 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3347000 6424.0925 12376.8115 5004.2620 242.2290 -113784.0427 1425.9286 1.1627 0.0000 34946.4365 -53363.1200 306.1789 -88309.5564 -53174.1411 309.0531 -12681.2676 -200.3154 454310.0797 33.6635 32.9178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3347000 WRITING COORDINATES TO DCD FILE AT STEP 3347000 WRITING COORDINATES TO RESTART FILE AT STEP 3347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3347000 FINISHED WRITING RESTART VELOCITIES SMD 3347100 -14.4676 -2.89631 -28.2647 0 -0 59.6566 PRESSURE: 3347100 -11620.4 153.745 248.134 153.745 -11754.3 98.4243 254.383 101.33 -13062 GPRESSURE: 3347100 723.296 76.741 -51.9546 93.1811 579.487 130.717 152.21 205.03 -777.943 PRESSAVG: 3347100 638.344 81.5418 -39.8462 81.5418 381.837 -41.5451 -28.0936 -46.1245 -1039.39 GPRESSAVG: 3347100 628.453 92.2808 -34.4683 84.8009 386.937 -33.7843 -24.0215 -54.3968 -1035.5 ENERGY: 3347100 6304.7202 12286.3715 4971.6149 256.5902 -113735.4933 1368.8606 2.1268 0.0000 35183.1406 -53362.0686 308.2528 -88545.2092 -53174.5999 308.0716 -12145.5639 174.9467 454511.6306 -6.4030 -6.7039 SMD 3347200 -14.3677 -3.32659 -28.0982 0 -0 1.44385 PRESSURE: 3347200 -11833.8 238.075 62.4418 238.075 -11588.2 -273.957 76.1296 -275.783 -12819 GPRESSURE: 3347200 599.865 303.966 -51.9697 118.957 700.692 -249.984 -83.7924 -302.092 -753.98 PRESSAVG: 3347200 459.049 96.7123 49.1408 96.7123 516.527 -97.7822 57.7804 -94.5532 -969.726 GPRESSAVG: 3347200 460.221 99.1108 49.3884 96.0716 527.604 -109.48 61.8992 -94.3359 -977.205 ENERGY: 3347200 6270.8013 12430.7919 5037.4871 270.3348 -113753.7827 1234.6425 3.2253 0.0000 35140.3603 -53366.1394 307.8780 -88506.4998 -53180.3404 308.2541 -12080.3497 182.1925 454230.6318 1.9502 3.5400 LDB: ============= START OF LOAD BALANCING ============== 47920.3 LDB: ============== END OF LOAD BALANCING =============== 47920.3 SMD 3347300 -14.5605 -3.92739 -27.7416 0 0 -122.756 PRESSURE: 3347300 -12310.8 165.619 192.27 165.619 -11800.5 -233.801 208.361 -245.092 -12886.1 GPRESSURE: 3347300 116.427 159.824 2.71985 178.416 285.986 -33.4331 102.098 -140.762 -934.843 PRESSAVG: 3347300 493.292 110.918 5.01773 110.918 478.155 -74.8202 19.3231 -85.1187 -992.302 GPRESSAVG: 3347300 493.303 101.688 15.8992 115.106 475.344 -59.8884 12.8798 -87.7595 -993.463 ENERGY: 3347300 6367.4792 12223.9034 5024.2668 240.8175 -113617.8012 1275.1020 3.3092 0.0000 35073.3717 -53409.5513 307.2911 -88482.9230 -53223.3340 307.7740 -12332.4569 -177.4766 455081.3737 -6.9519 -8.2718 LDB: ============= START OF LOAD BALANCING ============== 47922.6 LDB: TIME 47922.6 LOAD: AVG 1.5213 MAX 1.55711 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23784 LDB: TIME 47922.6 LOAD: AVG 1.5213 MAX 1.55711 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23784 LDB: ============== END OF LOAD BALANCING =============== 47922.6 SMD 3347400 -14.1392 -3.78157 -27.718 0 0 -131.323 PRESSURE: 3347400 -11792 297.247 -44.4827 297.247 -11323.9 -27.9516 -30.4617 -25.9701 -12820.8 GPRESSURE: 3347400 469.306 173.265 -3.0891 209.127 460.79 2.92414 -41.7267 112.79 -780.024 PRESSAVG: 3347400 527.457 86.3948 -55.04 86.3948 395.112 -25.1265 -41.5314 -32.8103 -934.116 GPRESSAVG: 3347400 533.913 101.565 -59.9453 77.7965 383.803 -33.7866 -41.0497 -20.0534 -936.615 ENERGY: 3347400 6373.5568 12349.2667 4988.6477 246.4532 -113570.7463 1068.0540 2.8408 0.0000 35105.1913 -53436.7359 307.5699 -88541.9272 -53257.3528 308.0019 -11978.8967 50.0241 454779.4161 -3.8489 -6.2996 SMD 3347500 -13.9982 -3.91589 -27.7687 0 0 -114.064 PRESSURE: 3347500 -12155 129.636 39.0865 129.636 -11831.3 -272.861 51.1805 -268.334 -13551.1 GPRESSURE: 3347500 349.876 -57.0657 37.4187 -67.2107 190.489 -131.615 -62.081 -171.09 -1414.57 PRESSAVG: 3347500 511.886 21.0181 35.0763 21.0181 477.537 37.1667 46.9801 40.4176 -1097.45 GPRESSAVG: 3347500 520.568 7.44312 36.455 29.1913 490.33 41.5289 44.7023 38.4595 -1090.27 ENERGY: 3347500 6399.4843 12297.5705 5008.9172 241.1161 -113707.0590 1218.8611 2.8283 0.0000 35145.1538 -53393.1276 307.9200 -88538.2814 -53207.4841 308.3860 -12512.4954 -291.4003 454593.3426 -36.0090 -26.4581 SMD 3347600 -13.6254 -3.68337 -27.7914 0 0 -106.497 PRESSURE: 3347600 -11842.4 169.067 73.922 169.067 -11465.7 -421.484 86.9071 -402.999 -13022.2 GPRESSURE: 3347600 755.598 -101.778 -16.9396 12.1583 731.546 -415.38 113.386 -272.611 -1013.45 PRESSAVG: 3347600 535.512 -1.789 -33.3936 -1.789 501.732 -97.9889 -21.9018 -85.4385 -960.766 GPRESSAVG: 3347600 533.744 1.54673 -40.9286 2.18784 497.449 -105.539 -22.0478 -86.4051 -963.418 ENERGY: 3347600 6360.1864 12166.4124 4977.0344 241.7540 -113718.0777 1306.3489 2.6781 0.0000 35251.9823 -53411.6810 308.8559 -88663.6633 -53227.9062 308.9680 -12110.0989 157.8987 454800.1121 25.4927 22.5916 SMD 3347700 -13.7067 -3.74798 -27.7063 0 0 -136.424 PRESSURE: 3347700 -11806.8 -15.0976 -125.596 -15.0976 -11383.7 -184.615 -112.437 -167.555 -12939.1 GPRESSURE: 3347700 833.613 -10.1585 -77.5813 132.179 825.036 -36.2286 -167.919 6.78542 -865.405 PRESSAVG: 3347700 494.908 70.7389 -44.3184 70.7389 515.552 -58.7623 -31.0846 -38.9849 -1017.74 GPRESSAVG: 3347700 481.908 68.5874 -46.1651 74.7444 523.548 -57.0022 -31.907 -40.5483 -1015.75 ENERGY: 3347700 6271.1921 12410.2369 5000.4793 247.9998 -113895.1330 1463.7045 1.8203 0.0000 35035.8316 -53463.8685 306.9622 -88499.7001 -53267.2693 308.3708 -12043.1905 264.4148 454328.1271 -2.4266 -3.4309 SMD 3347800 -13.8751 -3.32548 -27.3024 0 0 -277.086 PRESSURE: 3347800 -11834.5 -236.308 32.3191 -236.308 -11655 -383.449 45.9668 -383.768 -12778.1 GPRESSURE: 3347800 994.401 -64.4018 -176.046 -44.8386 833.35 -293.837 64.7833 -356.553 -592.625 PRESSAVG: 3347800 525.879 61.5525 -60.0775 61.5525 478.212 41.4852 -46.5019 49.2989 -1045.5 GPRESSAVG: 3347800 532.424 60.3455 -58.0613 56.2325 470.335 39.8573 -51.3849 47.5882 -1043.79 ENERGY: 3347800 6365.9018 12204.5510 5039.2666 250.3780 -113942.0669 1547.2427 1.1917 0.0000 35150.6423 -53382.8927 307.9681 -88533.5351 -53195.3397 308.5233 -12089.2032 411.7087 454995.3721 -13.8045 -13.6761 SMD 3347900 -14.1865 -3.36451 -27.3342 0 0 -266.378 PRESSURE: 3347900 -12016.5 146.939 -65.9297 146.939 -11752.8 373.422 -56.5643 363.58 -13070.5 GPRESSURE: 3347900 358.158 422.726 -109.257 315.749 568.524 242.145 -56.4237 188.883 -881.766 PRESSAVG: 3347900 539.151 -13.3687 -24.4798 -13.3687 392.921 -43.0959 -13.5924 -48.3392 -973.473 GPRESSAVG: 3347900 532.461 -9.43256 -18.7409 -17.8378 390.898 -33.7675 -9.79356 -56.6562 -978.363 ENERGY: 3347900 6458.8173 12151.7561 5013.7833 253.9132 -113534.3151 1241.7698 1.1377 0.0000 35025.4334 -53387.7043 306.8711 -88413.1378 -53202.4896 307.7234 -12279.9356 14.9723 455876.7622 -13.8004 -18.3345 SMD 3348000 -14.1837 -3.95378 -27.7997 0 0 -105.021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3348000 -11518.4 -158.485 145.367 -158.485 -11602.2 476.948 145.452 479.153 -12706.2 GPRESSURE: 3348000 872.148 140.969 220.804 34.6797 696.406 285.625 138.258 317.246 -539.939 PRESSAVG: 3348000 559.063 22.6982 -27.8483 22.6982 450.028 149.654 -23.0503 142.431 -997.565 GPRESSAVG: 3348000 562.369 23.0859 -27.7661 19.8344 446.479 142.897 -9.13527 147.87 -999.391 TIMING: 3348000 CPU: 47931.1, 0.0230752/step Wall: 47931.1, 0.0230752/step, 25.0687 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3348000 6384.3894 12332.7452 4956.0994 241.4572 -113677.9777 1406.9011 1.9171 0.0000 35035.3881 -53319.0802 306.9583 -88354.4682 -53134.9374 307.9375 -11942.2842 342.8717 454859.6413 3.8422 3.1523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3348000 WRITING COORDINATES TO DCD FILE AT STEP 3348000 WRITING COORDINATES TO RESTART FILE AT STEP 3348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3348000 FINISHED WRITING RESTART VELOCITIES SMD 3348100 -14.3349 -3.81814 -28.0752 0 0 -9.64478 PRESSURE: 3348100 -11342.3 -12.7157 -284.954 -12.7157 -11708.7 410.475 -277.315 409.102 -13290 GPRESSURE: 3348100 852.151 -20.8062 -150.301 -43.0059 501.352 28.2472 -145.51 -17.3779 -1420.12 PRESSAVG: 3348100 667.523 -8.97122 20.4275 -8.97122 475.577 79.7204 24.0004 82.5514 -1050.11 GPRESSAVG: 3348100 667.086 -13.4317 16.9651 -4.946 473.313 77.1788 18.4569 79.3063 -1052.84 ENERGY: 3348100 6323.0255 12127.4531 5035.7686 256.3229 -113730.8918 1279.1341 2.7826 0.0000 35317.3603 -53389.0445 309.4287 -88706.4049 -53199.4640 308.6281 -12113.6977 -22.2068 454346.0552 30.9971 29.1868 SMD 3348200 -14.2151 -3.76351 -28.1107 0 -0 2.31184 PRESSURE: 3348200 -11318.7 221.312 -175.047 221.312 -11621.2 79.4909 -170.32 83.6303 -12540.3 GPRESSURE: 3348200 731.819 269.19 -87.4113 165.211 625.512 -44.9604 -67.2772 57.3353 -1059.63 PRESSAVG: 3348200 646.913 82.3575 -93.9052 82.3575 332.858 -46.9861 -88.296 -48.5869 -1075.3 GPRESSAVG: 3348200 655.105 74.652 -97.9111 82.6376 337.313 -43.2142 -93.9072 -55.5907 -1077.09 ENERGY: 3348200 6394.9423 12141.7950 4940.0290 241.9681 -113632.7421 1324.1308 2.8639 0.0000 35244.5007 -53342.5122 308.7904 -88587.0129 -53156.6367 308.5005 -11826.6949 99.2331 455506.0476 -31.8440 -28.2243 SMD 3348300 -14.5452 -3.73356 -27.9598 0 0 -50.432 PRESSURE: 3348300 -11378.5 146.975 -189.465 146.975 -12277.1 -61.4168 -181.02 -53.1773 -12862.4 GPRESSURE: 3348300 692.917 244.456 -36.5207 192.915 314.212 -94.0146 -92.8928 -19.6757 -1214.4 PRESSAVG: 3348300 559.65 46.9703 -12.8396 46.9703 448.424 -16.7325 -5.08945 -9.97772 -1053.16 GPRESSAVG: 3348300 545.428 62.2294 -7.04775 42.8922 454.213 -15.3281 -8.0111 5.55165 -1041.19 ENERGY: 3348300 6367.9864 12229.7005 4966.6105 237.1236 -113428.8595 1025.5334 2.0713 0.0000 35111.3746 -53488.4591 307.6240 -88599.8338 -53298.1627 308.3188 -12172.6843 -69.0894 456364.7594 -15.0276 -13.8485 SMD 3348400 -14.6015 -3.34065 -28.1989 0 -0 32.2757 PRESSURE: 3348400 -12221.4 -1.05817 156.997 -1.05817 -12049.1 -3.24407 156.715 4.95276 -12967 GPRESSURE: 3348400 270.331 148.113 90.8398 26.8697 -139.041 71.1692 69.6128 -119.54 -1162.39 PRESSAVG: 3348400 629.152 20.6089 14.4613 20.6089 443.38 -79.558 16.263 -73.1046 -1052.36 GPRESSAVG: 3348400 640.746 9.26754 12.7227 33.9708 439.012 -80.0695 17.5321 -78.5641 -1054.16 ENERGY: 3348400 6442.1571 12149.1772 5004.4437 246.8056 -113301.2329 1070.8790 1.3691 0.0000 34829.3446 -53557.0565 305.1531 -88386.4011 -53364.9164 307.1749 -12412.5098 -343.6989 455896.3215 6.7239 8.5324 SMD 3348500 -14.652 -2.88143 -28.0575 0 0 -17.187 PRESSURE: 3348500 -11484.3 230.9 129.064 230.9 -11396.5 -99.2431 156.865 -122.591 -13320.1 GPRESSURE: 3348500 958.301 204.299 131.692 144.759 742.504 -8.96492 78.4334 -83.3879 -1012.09 PRESSAVG: 3348500 668.273 71.769 49.6292 71.769 509.263 -37.5216 56.6893 -35.9661 -1158.27 GPRESSAVG: 3348500 663.542 81.7221 47.4611 70.946 514.24 -41.019 48.287 -42.3969 -1160.85 ENERGY: 3348500 6424.2599 12273.3412 4982.3478 239.0477 -113657.7091 1258.5164 1.4639 0.0000 34940.0223 -53538.7098 306.1227 -88478.7322 -53350.6229 307.0599 -12066.9898 229.5725 455842.9208 6.4212 5.6439 SMD 3348600 -14.8413 -3.27651 -28.0334 0 0 -25.9026 PRESSURE: 3348600 -11653.9 219.008 -86.5246 219.008 -11886 -170.147 -72.7625 -158.881 -13057.4 GPRESSURE: 3348600 482.524 101.94 -40.0879 153.273 414.555 -172.956 -62.454 -79.8647 -1063.27 PRESSAVG: 3348600 591.14 -4.92248 61.4201 -4.92248 499.84 -103.801 80.6189 -108.479 -1077.38 GPRESSAVG: 3348600 589.917 -19.6111 55.7157 -4.47807 490.564 -104.578 98.9633 -102.998 -1077.81 ENERGY: 3348600 6372.0746 12075.1717 4947.5168 260.7662 -113151.7090 1083.0697 1.3821 0.0000 34906.6755 -53505.0525 305.8306 -88411.7280 -53313.0677 307.7379 -12199.1134 -55.3984 456640.9613 4.5331 0.8894 SMD 3348700 -14.8762 -2.98785 -28.1129 0 -0 1.35842 PRESSURE: 3348700 -11752.2 -53.7543 -134.418 -53.7543 -11459.3 347.063 -96.6359 318.084 -13166.7 GPRESSURE: 3348700 611.346 -52.52 -98.4565 -120.707 548.767 45.5039 -1.27367 56.7705 -1020.09 PRESSAVG: 3348700 620.924 6.77528 76.2583 6.77528 473.525 72.1619 92.7473 76.9094 -1174.73 GPRESSAVG: 3348700 618.172 8.19488 92.9191 4.01579 481.552 65.1838 83.168 80.7314 -1169.2 ENERGY: 3348700 6338.3338 12150.5765 5004.7410 245.9609 -113447.3038 1153.4454 1.7855 0.0000 35111.2947 -53441.1660 307.6233 -88552.4607 -53250.6882 306.9586 -12126.0769 46.6750 456058.9542 -26.7618 -23.1569 SMD 3348800 -14.3487 -3.22196 -28.05 0 0 -20.856 PRESSURE: 3348800 -11468.5 255.642 60.0924 255.642 -11736.3 -139.847 74.3 -125.27 -13320.6 GPRESSURE: 3348800 800.342 -50.7415 -26.728 -13.9597 379.095 -101.392 250.028 -251.106 -1316.43 PRESSAVG: 3348800 579.37 9.83627 -92.0563 9.83627 580.302 74.1074 -78.1819 79.3672 -1151.91 GPRESSAVG: 3348800 576.245 10.7948 -94.9173 6.76556 580.237 75.5209 -80.4204 66.752 -1151.97 ENERGY: 3348800 6333.0033 12273.3485 4993.7593 257.4843 -113609.0971 1163.2129 2.3276 0.0000 35128.1040 -53457.8573 307.7706 -88585.9612 -53278.9195 307.6000 -12175.1612 -45.6631 455957.0073 2.5862 1.5034 SMD 3348900 -14.3969 -3.49923 -28.1904 0 -0 27.5664 PRESSURE: 3348900 -12275.4 373.535 262.547 373.535 -12107.6 17.5158 276.046 32.7007 -13600.7 GPRESSURE: 3348900 268.326 -23.4561 200.943 37.6207 121.373 -10.0592 138.008 -35.4446 -1850.08 PRESSAVG: 3348900 678.286 3.31464 85.2469 3.31464 457.57 50.751 99.4772 59.9307 -1108.38 GPRESSAVG: 3348900 687.538 7.43473 68.864 -3.16797 452.149 56.2775 101.067 71.1725 -1112.91 ENERGY: 3348900 6447.1205 12238.4254 4919.2842 245.9043 -113782.3909 1395.8813 2.2982 0.0000 35139.9429 -53393.5341 307.8743 -88533.4770 -53209.7058 308.0510 -12661.2448 -486.7943 455472.9657 9.1575 8.9247 SMD 3349000 -13.8966 -3.47246 -27.9392 0 0 -60.0209 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3349000 -11701.2 302.49 -152.245 302.49 -11751.9 99.0671 -141.997 101.097 -13165 GPRESSURE: 3349000 925.231 258.572 -145.175 139.452 384.006 167.077 -125.516 149.317 -1066.92 PRESSAVG: 3349000 741.121 -6.2453 -27.7746 -6.2453 400.459 11.6144 -18.3139 19.4821 -1161.27 GPRESSAVG: 3349000 746.605 -1.25659 -23.5845 -5.83861 404.399 17.2845 -15.934 17.0979 -1161.33 TIMING: 3349000 CPU: 47954.1, 0.022986/step Wall: 47954.1, 0.022986/step, 24.9653 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3349000 6395.7370 12138.4535 5072.4951 243.9290 -113602.9033 1258.4476 1.2672 0.0000 35094.4252 -53398.1487 307.4755 -88492.5739 -53218.9686 308.4803 -12205.9962 80.7739 455165.5461 -6.5619 -3.4436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3349000 WRITING COORDINATES TO DCD FILE AT STEP 3349000 WRITING COORDINATES TO RESTART FILE AT STEP 3349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3349000 FINISHED WRITING RESTART VELOCITIES SMD 3349100 -13.7316 -3.74081 -27.9086 0 0 -70.993 PRESSURE: 3349100 -11862.5 163.465 155.251 163.465 -11962.8 -353.254 168.721 -361.272 -13392.6 GPRESSURE: 3349100 689.82 195.043 273.417 35.5813 435.493 -175.722 78.2281 54.6188 -1179.5 PRESSAVG: 3349100 792.879 -0.423491 19.3897 -0.423491 347.916 63.5406 31.8479 61.4411 -1192.48 GPRESSAVG: 3349100 786.109 -8.50858 25.8819 1.99413 345.372 60.1982 29.1178 61.9637 -1190.17 ENERGY: 3349100 6417.1371 12127.8199 5025.7948 243.3100 -113377.9602 1272.4276 1.3447 0.0000 34960.5189 -53329.6072 306.3023 -88290.1261 -53147.5262 307.1020 -12405.9727 -18.0640 455491.2081 -17.2288 -19.5641 SMD 3349200 -13.5338 -4.13508 -27.8186 0 0 -102.619 PRESSURE: 3349200 -11267 -43.945 -278.694 -43.945 -12140.7 93.9023 -268.892 93.4781 -13664 GPRESSURE: 3349200 1001.13 124.428 -172.561 85.7416 217.013 243.973 -212.041 223.847 -1103.41 PRESSAVG: 3349200 834.09 -10.4305 2.31756 -10.4305 276.902 64.8826 14.8663 60.5072 -1110.06 GPRESSAVG: 3349200 816.483 -7.242 2.67289 -2.19879 281.061 61.6111 11.4687 59.5388 -1116.85 ENERGY: 3349200 6418.6964 12195.1169 4987.3023 236.0240 -113853.6863 1439.7872 1.4244 0.0000 35294.7254 -53280.6096 309.2304 -88575.3350 -53100.5276 308.6409 -12357.2380 38.2433 454008.8056 0.3101 -6.4340 SMD 3349300 -13.53 -4.52052 -27.8838 0 0 -80.3333 PRESSURE: 3349300 -11289.5 112.605 24.8407 112.605 -12055.9 388.755 35.0482 386.983 -13660.4 GPRESSURE: 3349300 929.268 148.399 -57.4354 282.713 218.15 266.041 122.828 159.726 -1279.78 PRESSAVG: 3349300 955.454 2.92566 -36.9076 2.92566 209.253 93.8036 -27.2113 91.5628 -1112.02 GPRESSAVG: 3349300 966.095 -7.06007 -51.0932 9.04602 214.868 91.6152 -19.3962 90.0306 -1114.93 ENERGY: 3349300 6399.0427 12199.2728 4978.7411 240.8906 -113505.3032 1241.4661 1.3733 0.0000 35213.4623 -53231.0545 308.5185 -88444.5167 -53049.0632 309.4763 -12335.2664 -44.1199 455452.3348 17.5636 22.0123 SMD 3349400 -13.778 -4.58402 -27.6292 0 0 -169.12 PRESSURE: 3349400 -11326.9 -55.6956 -33.2254 -55.6956 -11884.5 263.819 -23.6284 258.408 -13001.3 GPRESSURE: 3349400 784.506 -36.2123 16.4274 -2.76467 298.564 205.08 19.8252 247.787 -938.543 PRESSAVG: 3349400 748.237 -34.5445 -180.545 -34.5445 366.463 -41.7554 -169.823 -45.4229 -1178.18 GPRESSAVG: 3349400 748.309 -16.4871 -178.027 -53.049 355.355 -34.6892 -168.487 -49.4367 -1175.25 ENERGY: 3349400 6413.0503 12313.9609 5045.1015 245.1548 -113439.6722 1113.7373 0.8535 0.0000 35114.3582 -53193.4557 307.6502 -88307.8139 -53007.8682 309.2739 -12070.8837 48.1755 455745.6380 -21.1606 -23.8613 SMD 3349500 -13.851 -4.60766 -27.7385 0 0 -131.503 PRESSURE: 3349500 -11500.8 -151.402 -327.333 -151.402 -12165.2 -184.668 -312.099 -179.871 -12603.3 GPRESSURE: 3349500 473.967 -89.1629 -149.414 -139.802 87.5411 -130.868 -189.232 -72.664 -746.059 PRESSAVG: 3349500 663.251 -47.7929 -57.4647 -47.7929 324.858 -82.2809 -46.895 -80.1824 -932.505 GPRESSAVG: 3349500 665.901 -52.1147 -55.3423 -40.786 322.789 -85.2398 -55.3908 -67.8915 -932.196 ENERGY: 3349500 6364.5413 12276.6639 5007.4284 234.9493 -113295.0576 1113.3528 2.1014 0.0000 35140.0395 -53155.9810 307.8752 -88296.0205 -52971.7376 308.3707 -12089.7718 -61.5171 456392.0318 18.5350 18.8313 SMD 3349600 -14.2218 -4.34942 -27.8284 0 0 -100.589 PRESSURE: 3349600 -11665 -526.892 -178.371 -526.892 -11596.2 -207.399 -156.24 -196.086 -12948.4 GPRESSURE: 3349600 493.523 -218.464 -47.3953 -410.345 361.582 -152.362 -36.0089 -239.241 -1046.61 PRESSAVG: 3349600 601.904 -24.9055 -106.704 -24.9055 458.502 -67.5867 -86.2515 -62.6873 -1009.84 GPRESSAVG: 3349600 602.296 -21.653 -95.2492 -19.2504 466.759 -64.9428 -81.1422 -75.8585 -1015.72 ENERGY: 3349600 6418.0480 12295.3876 5001.7098 243.4095 -113656.8331 1273.5786 2.5510 0.0000 35248.9256 -53173.2231 308.8292 -88422.1487 -52984.4018 308.4581 -12069.8748 -63.8360 455300.2179 16.8544 17.7784 SMD 3349700 -13.8982 -4.35286 -27.772 0 0 -120.541 PRESSURE: 3349700 -10998.6 -96.7601 -16.0837 -96.7601 -11795 -496.701 -0.266148 -481.715 -12998.3 GPRESSURE: 3349700 962.412 -19.1141 116.932 -145.713 390.838 -532.406 389.103 -303.396 -885.186 PRESSAVG: 3349700 740.952 -68.6081 -10.8134 -68.6081 312.777 -76.228 9.54562 -59.6611 -1127.32 GPRESSAVG: 3349700 742.442 -71.7215 -16.574 -63.8254 314.804 -76.4454 13.1188 -54.0479 -1118.63 ENERGY: 3349700 6430.4478 12149.2129 4987.0651 243.9302 -113420.5625 1238.4407 2.2574 0.0000 35099.8283 -53269.3801 307.5229 -88369.2083 -53082.8305 308.3863 -11930.6390 156.0214 454894.1137 -24.5296 -20.4613 SMD 3349800 -13.9147 -4.25058 -28.1117 0 0 -2.88694 PRESSURE: 3349800 -10884.5 -297.211 -127.739 -297.211 -12283.4 -198.917 -117.577 -198.972 -13069.8 GPRESSURE: 3349800 1323.46 -90.3752 -56.4338 -70.5294 266.173 -101.963 31.7915 -0.45012 -843.926 PRESSAVG: 3349800 732.594 -49.947 -63.4165 -49.947 404.495 -35.087 -49.9942 -26.1107 -1150.59 GPRESSAVG: 3349800 726.351 -48.621 -67.2789 -60.2709 404.965 -29.7489 -45.4492 -26.1663 -1143.51 ENERGY: 3349800 6436.6755 12121.4693 5009.6484 249.4018 -113437.7560 1262.3626 1.7586 0.0000 35089.4790 -53266.9609 307.4322 -88356.4399 -53089.9176 308.2980 -12079.2110 248.5701 454749.8847 -4.4991 -4.0655 SMD 3349900 -13.9581 -4.16211 -28.2757 0 -0 53.7392 PRESSURE: 3349900 -12121.8 47.2117 -292.288 47.2117 -12294.3 -248.122 -281.012 -261.188 -13515.7 GPRESSURE: 3349900 293.526 -166.837 -80.2731 76.104 219.778 -71.4708 -65.4084 -59.7665 -1453.74 PRESSAVG: 3349900 727.097 -123.101 -74.9697 -123.101 468.667 -70.1122 -63.938 -75.7822 -1165.82 GPRESSAVG: 3349900 731.4 -134.869 -67.4105 -116.659 469.985 -71.7236 -70.0595 -76.5664 -1175.27 ENERGY: 3349900 6431.3773 12223.3442 4993.8485 242.6571 -113335.1913 1244.8671 1.9172 0.0000 34893.6426 -53303.5371 305.7164 -88197.1798 -53112.8699 307.9264 -12643.9472 -313.4782 455542.2853 9.9798 8.7050 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3350000 -13.641 -3.9348 -28.1127 0 0 -3.24576 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3350000 -11929.7 69.0005 -429.252 69.0005 -11586.7 -167.433 -420.439 -167.923 -13354.9 GPRESSURE: 3350000 585.067 18.6649 -110.928 -58.3996 540.188 16.5247 35.8718 -94.5002 -988.363 PRESSAVG: 3350000 687.163 4.17794 -90.1432 4.17794 352.476 -44.9346 -83.4799 -54.5434 -1044.72 GPRESSAVG: 3350000 690.863 7.46091 -97.819 4.3519 341.262 -45.2686 -78.2128 -53.1643 -1042.11 TIMING: 3350000 CPU: 47977, 0.0229424/step Wall: 47977, 0.0229424/step, 24.9117 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3350000 6456.1655 12170.3122 4949.2159 252.9181 -113584.2071 1238.9329 2.0461 0.0000 35227.4737 -53287.1427 308.6412 -88514.6164 -53102.4770 308.4264 -12290.4360 45.6307 454713.2414 -1.6934 -3.3297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3350000 WRITING COORDINATES TO DCD FILE AT STEP 3350000 WRITING COORDINATES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART VELOCITIES SMD 3350100 -14.1728 -3.87365 -28.2164 0 -0 32.4565 PRESSURE: 3350100 -12262.7 -78.0825 -277.685 -78.0825 -12550.7 -107.039 -261.411 -104.454 -13608.2 GPRESSURE: 3350100 438.782 -361.023 -75.8985 -287.057 211.927 -38.0494 -182.103 6.69288 -1391.81 PRESSAVG: 3350100 696.048 -75.5957 -69.4127 -75.5957 468.194 74.3916 -55.3144 78.2262 -1120.52 GPRESSAVG: 3350100 693.816 -76.2084 -67.6353 -79.4534 465.982 73.7193 -50.1191 77.9828 -1118.95 ENERGY: 3350100 6459.4409 12056.1800 4920.0615 239.1821 -113132.9745 1059.8300 2.5261 0.0000 35055.1159 -53340.6381 307.1311 -88395.7540 -53158.9107 308.0972 -12807.1755 -247.0328 455567.6281 14.5732 13.6172 SMD 3350200 -13.9863 -3.90268 -27.8302 0 0 -102.079 PRESSURE: 3350200 -11108.6 25.7901 -218.977 25.7901 -11739.8 -11.3281 -201.435 -7.1039 -12455.8 GPRESSURE: 3350200 1179.19 -138.406 -92.4012 -62.8216 593.446 -76.2674 15.899 -112.555 -619.111 PRESSAVG: 3350200 645.801 -53.8238 -53.4786 -53.8238 309.317 -22.8604 -36.4946 -16.1178 -1077.3 GPRESSAVG: 3350200 644.484 -50.3975 -52.2559 -52.9387 314.72 -24.3267 -45.7401 -17.2128 -1083.07 ENERGY: 3350200 6303.7610 12189.7193 5015.8055 251.6679 -113349.1606 1350.4388 3.0268 0.0000 34881.2563 -53353.4850 305.6079 -88234.7413 -53168.3803 307.7759 -11768.0948 384.5099 455031.9382 -40.7273 -41.2875 SMD 3350300 -14.0444 -3.85139 -27.7504 0 0 -130.142 PRESSURE: 3350300 -11385.7 -16.1945 -47.4772 -16.1945 -11842.7 70.7546 -24.7037 73.0047 -12927.7 GPRESSURE: 3350300 674.87 -72.2407 180.358 20.5418 220.013 18.1824 110.674 -9.70357 -1125.87 PRESSAVG: 3350300 786.81 -71.5082 -15.9871 -71.5082 285.813 41.4376 4.34794 46.7113 -1078.14 GPRESSAVG: 3350300 786.836 -56.1638 -12.0348 -76.1079 284.631 38.4636 10.9497 44.0114 -1076.75 ENERGY: 3350300 6387.3766 12194.4817 4930.9635 235.7591 -113418.9378 1103.9484 3.5701 0.0000 35287.5461 -53275.2923 309.1675 -88562.8384 -53088.0170 308.1453 -12052.0139 -76.9964 455789.0105 -1.8378 -1.7596 SMD 3350400 -14.0402 -3.8324 -28.1541 0 -0 9.75543 PRESSURE: 3350400 -11644.8 -204.439 -2.85192 -204.439 -11579.4 228.67 19.6805 225.566 -13252.3 GPRESSURE: 3350400 436.744 -274.603 79.4057 -132.17 544.707 76.2 80.5731 244.853 -1151.95 PRESSAVG: 3350400 772.165 -64.9596 100.55 -64.9596 346.962 -4.37593 122.525 -9.44486 -1120.17 GPRESSAVG: 3350400 770.628 -74.9967 94.8484 -61.5471 349.148 -4.63973 121.549 0.0615646 -1123.18 ENERGY: 3350400 6371.4820 12255.7641 4959.5092 252.2302 -113574.7534 1207.6046 4.8616 0.0000 35200.2649 -53323.0367 308.4028 -88523.3016 -53145.6305 308.6949 -12158.8369 -56.8337 455537.8082 -0.3464 -1.1348 SMD 3350500 -13.8368 -3.48128 -28.5688 0 -0 153.486 PRESSURE: 3350500 -11806.9 0.331134 100.289 0.331134 -11520.6 344.815 113.863 339.173 -12923.6 GPRESSURE: 3350500 501.485 -12.6054 105.07 17.8323 529.93 212.024 220.241 123.643 -1079.75 PRESSAVG: 3350500 659.605 -92.311 84.3684 -92.311 335.934 -28.7826 102.6 -29.8216 -954.454 GPRESSAVG: 3350500 662.293 -92.8444 87.6976 -92.9648 339.442 -18.3509 94.4995 -33.8136 -943.537 ENERGY: 3350500 6456.8094 12141.1161 4970.1038 242.7698 -113464.4474 1140.0401 5.3440 0.0000 35139.1009 -53369.1631 307.8669 -88508.2641 -53182.1946 308.9235 -12083.7309 -16.1127 454268.9944 13.6950 19.3991 SMD 3350600 -14.1863 -3.76076 -28.3026 0 -0 60.6503 PRESSURE: 3350600 -11909.4 112.513 -3.16451 112.513 -12229.2 64.4995 11.1357 63.6572 -13499.3 GPRESSURE: 3350600 536.93 41.5778 -47.3173 81.766 188.89 -20.7618 75.6248 -81.3051 -1628.27 PRESSAVG: 3350600 686.619 -50.2201 57.8828 -50.2201 399.818 0.649355 71.4714 -0.82685 -1063.34 GPRESSAVG: 3350600 691.735 -57.7643 59.3266 -46.2431 398.661 -3.65579 89.5428 0.859077 -1068.83 ENERGY: 3350600 6417.3927 12314.0681 4986.1370 246.8031 -113341.6321 899.5035 4.6292 0.0000 35024.9654 -53448.1331 306.8670 -88473.0985 -53258.7427 307.9786 -12545.9755 -300.8172 454261.3469 7.6990 7.1889 SMD 3350700 -14.15 -3.48898 -28.3332 0 -0 70.9269 PRESSURE: 3350700 -11776.2 -72.3709 329.797 -72.3709 -12295.3 177.967 349.526 182.49 -13192.9 GPRESSURE: 3350700 748.053 2.48456 369.485 183.796 433.86 69.2928 81.6962 -41.8238 -1156.8 PRESSAVG: 3350700 766.568 -11.4504 -100.639 -11.4504 283.467 22.6679 -86.0994 21.7729 -1013 GPRESSAVG: 3350700 762.791 -5.63997 -96.5532 -10.1 283.905 22.3064 -94.0464 21.1232 -1014.49 ENERGY: 3350700 6470.4405 12244.5556 5026.8516 275.5378 -113482.3579 1015.4298 4.0244 0.0000 35055.3616 -53390.1566 307.1333 -88445.5182 -53205.4880 307.9733 -12421.4729 8.3701 453722.1659 12.3447 10.7362 SMD 3350800 -13.8167 -4.02366 -28.1405 0 -0 3.6351 PRESSURE: 3350800 -11560.2 -339.427 127.975 -339.427 -12137.3 -59.3242 148.344 -53.5074 -13278.7 GPRESSURE: 3350800 857.866 -24.7571 209.14 -121.903 492.673 -178.647 108.578 35.7918 -1225.42 PRESSAVG: 3350800 643.23 -101.418 -37.2446 -101.418 420.834 11.1965 -19.7658 14.9733 -1076.74 GPRESSAVG: 3350800 647.483 -100.831 -35.64 -107.747 425.381 15.0843 -34.8174 15.7481 -1074.82 ENERGY: 3350800 6351.7962 12205.2248 5006.6744 254.8450 -113530.8680 1000.8094 2.3504 0.0000 35361.2147 -53347.9531 309.8130 -88709.1678 -53155.7341 308.4364 -12325.4152 41.7070 453631.8462 -4.2265 -0.6509 SMD 3350900 -13.6974 -4.55314 -28.0065 0 0 -43.2334 PRESSURE: 3350900 -11971.9 217.205 -308.576 217.205 -12056.5 180.767 -291.753 182.478 -13038 GPRESSURE: 3350900 965.917 276.575 -275.274 174.056 589.498 209.209 -214.47 17.6691 -1018.33 PRESSAVG: 3350900 775.864 37.2557 -73.1358 37.2557 340.098 25.7467 -54.8965 30.0312 -1068.59 GPRESSAVG: 3350900 771.304 33.5316 -72.3296 32.5442 331.891 30.0088 -31.2149 31.6705 -1067.9 ENERGY: 3350900 6417.2503 12332.4825 4991.9443 241.4259 -113902.2021 1418.1549 1.5822 0.0000 35119.3098 -53380.0521 307.6936 -88499.3619 -53201.4011 309.0767 -12355.4405 179.0299 453818.2976 15.7916 11.7662 SMD 3351000 -13.7333 -4.65866 -27.6746 0 0 -158.894 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3351000 -12007.6 -95.4794 27.0167 -95.4794 -11676.4 -71.1751 44.6525 -71.9655 -12919.9 GPRESSURE: 3351000 582.637 -91.2113 26.8624 -116.063 740.016 56.567 78.0509 -133.54 -949.033 PRESSAVG: 3351000 632.865 7.875 53.3497 7.875 362.638 -24.2403 70.3751 -20.7015 -925.045 GPRESSAVG: 3351000 635.115 20.5581 43.9799 10.6273 351.332 -37.3567 74.6164 -18.6669 -925.509 TIMING: 3351000 CPU: 48000.1, 0.0230452/step Wall: 48000.1, 0.0230452/step, 25.0169 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3351000 6464.8009 12138.2979 4994.2715 250.2695 -113530.7362 1184.1643 1.4072 0.0000 35066.4527 -53431.0720 307.2304 -88497.5248 -53246.5377 308.7168 -12201.2949 124.5400 455230.3823 23.4859 20.3126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3351000 WRITING COORDINATES TO DCD FILE AT STEP 3351000 WRITING COORDINATES TO RESTART FILE AT STEP 3351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3351000 FINISHED WRITING RESTART VELOCITIES SMD 3351100 -13.7129 -4.21948 -27.5756 0 0 -193.648 PRESSURE: 3351100 -11791.8 -10.5228 128.895 -10.5228 -11660.2 -34.2287 150.011 -30.166 -13037.1 GPRESSURE: 3351100 519.762 -31.542 -86.6998 -34.5573 356.321 19.825 1.46057 -79.0409 -887.688 PRESSAVG: 3351100 609.032 -18.0876 92.4447 -18.0876 423.751 -32.2981 113.146 -31.9311 -1042.82 GPRESSAVG: 3351100 597.988 -27.7784 101.033 -17.31 431.999 -18.5101 94.3133 -44.7877 -1042.54 ENERGY: 3351100 6362.5853 12233.2131 4981.6432 235.8770 -113471.3546 1017.2148 2.8236 0.0000 35142.6628 -53495.3350 307.8982 -88637.9978 -53310.1530 307.4519 -12163.0126 -3.8683 455324.8083 -3.3460 -4.1837 SMD 3351200 -13.9105 -4.28469 -27.5086 0 0 -217.278 PRESSURE: 3351200 -11439.7 128.701 255.727 128.701 -11342.9 258.959 276.082 259.579 -13216.3 GPRESSURE: 3351200 962.948 79.261 32.9317 -22.7519 518.458 140.689 109.358 88.1575 -1231.98 PRESSAVG: 3351200 718.585 11.9184 103.638 11.9184 341.519 -11.2037 121.146 -10.9432 -991.512 GPRESSAVG: 3351200 725.5 6.70315 92.4063 11.8145 341.865 -21.6741 125.164 4.42305 -993.348 ENERGY: 3351200 6390.1671 12135.1978 4940.5466 240.6439 -113530.5533 1283.9723 3.4245 0.0000 35039.2837 -53497.3173 306.9924 -88536.6010 -53310.4834 307.6707 -11999.6397 83.1417 455268.7646 22.8643 24.6725 LDB: ============= START OF LOAD BALANCING ============== 48012.3 LDB: ============== END OF LOAD BALANCING =============== 48012.3 SMD 3351300 -13.8441 -4.41006 -27.7558 0 0 -131.744 PRESSURE: 3351300 -11962.5 -69.1245 479.006 -69.1245 -11785.4 -0.0944238 493.653 -4.52641 -13005.3 GPRESSURE: 3351300 371.206 -73.3091 524.778 -101.318 390.88 108.731 344.698 87.8633 -930.564 PRESSAVG: 3351300 626.229 13.877 155.859 13.877 455.153 -47.0108 175.46 -49.7278 -1077.95 GPRESSAVG: 3351300 627.866 25.2677 156.895 17.3615 456.543 -46.7793 169.56 -53.0193 -1078.29 ENERGY: 3351300 6404.8467 12299.7665 4948.4530 257.4289 -113551.9721 1136.4632 2.4675 0.0000 35060.3255 -53442.2207 307.1768 -88502.5463 -53252.5233 307.6952 -12251.0882 -56.1593 455317.9038 1.1427 2.0381 LDB: ============= START OF LOAD BALANCING ============== 48014.6 LDB: TIME 48014.6 LOAD: AVG 1.5163 MAX 1.54245 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23079 LDB: TIME 48014.6 LOAD: AVG 1.5163 MAX 1.54245 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23079 LDB: ============== END OF LOAD BALANCING =============== 48014.6 SMD 3351400 -14.3197 -4.01806 -27.9137 0 0 -77.2116 PRESSURE: 3351400 -11230.8 -278.675 148.15 -278.675 -11427.5 212.903 150.485 205.975 -13785.2 GPRESSURE: 3351400 870.675 -282.537 -99.8218 -169.46 658.55 177.537 -3.90523 132.616 -1257.06 PRESSAVG: 3351400 691.911 20.6572 21.156 20.6572 375.564 68.0002 27.7513 63.7075 -1097.72 GPRESSAVG: 3351400 693.981 8.82038 17.4555 22.4176 378.743 70.4579 38.2353 54.898 -1095.72 ENERGY: 3351400 6311.7777 12303.7737 4979.6770 234.3948 -113604.5173 1040.4106 1.4705 0.0000 35239.8456 -53493.1674 308.7496 -88733.0130 -53302.2231 308.1498 -12147.8235 90.7202 454605.9086 -10.0821 -7.6661 SMD 3351500 -14.6827 -3.59793 -28.1155 0 0 -7.46957 PRESSURE: 3351500 -11998.4 1.812 44.7922 1.812 -12039 279.117 49.1329 275.476 -14019.5 GPRESSURE: 3351500 315.633 176.764 -134.127 65.9376 110.632 289.187 18.1627 234.769 -1619.24 PRESSAVG: 3351500 624.187 -20.3246 24.0967 -20.3246 461.812 109.766 25.8977 103.475 -1109.95 GPRESSAVG: 3351500 615.256 -15.1145 30.2676 -23.1082 466.085 111.372 27.6042 108.354 -1106.05 ENERGY: 3351500 6382.6793 12288.2952 4972.5213 244.3709 -113489.6239 879.2380 0.7777 0.0000 35161.1079 -53560.6336 308.0598 -88721.7415 -53372.8555 307.9557 -12685.6092 -397.6583 455463.1942 -7.9841 -8.2375 SMD 3351600 -14.4674 -3.21538 -27.8244 0 0 -108.928 PRESSURE: 3351600 -12324 -6.2166 69.8596 -6.2166 -12084.3 308.28 80.0027 313.203 -14009 GPRESSURE: 3351600 192.51 203.82 101.899 175.157 39.7861 83.427 -97.6155 -12.076 -1668.37 PRESSAVG: 3351600 702.265 22.2078 -132.3 22.2078 513.769 47.7262 -125.385 49.7719 -1193.91 GPRESSAVG: 3351600 711.667 23.4483 -132.461 17.6064 515.443 41.5128 -130.946 44.2057 -1202.66 ENERGY: 3351600 6375.8530 12335.7487 5004.8941 259.9909 -113584.4111 1111.6933 1.4111 0.0000 34936.5521 -53558.2680 306.0923 -88494.8201 -53378.0199 308.0466 -12805.7700 -478.6923 454914.9943 7.3758 8.1484 SMD 3351700 -14.5147 -3.42567 -27.8365 0 0 -105.103 PRESSURE: 3351700 -11439.9 -224.11 -160 -224.11 -11259 286.417 -148.73 295.167 -12627.3 GPRESSURE: 3351700 1142.16 93.1802 105.86 -11.0787 1047.86 106.331 -115.24 132.389 -567.247 PRESSAVG: 3351700 560.46 77.9649 -11.2224 77.9649 532.711 149.668 -1.03525 156.29 -1162.98 GPRESSAVG: 3351700 566.131 73.1536 -11.7447 83.221 532.538 149.016 7.37542 153.395 -1161.48 ENERGY: 3351700 6324.6410 12273.6605 4959.9528 257.6333 -113795.6149 1236.9947 1.3836 0.0000 35076.2949 -53665.0540 307.3167 -88741.3490 -53483.4901 307.4868 -11775.4035 540.9237 454934.3525 -23.2709 -20.9386 SMD 3351800 -14.367 -3.49976 -28.1558 0 -0 5.49056 PRESSURE: 3351800 -11870.1 -93.1137 367.228 -93.1137 -12074.1 322.551 371.736 333.49 -13185.2 GPRESSURE: 3351800 834.36 7.77972 386.804 40.4324 330.968 164.754 342.836 123.957 -925.394 PRESSAVG: 3351800 730.876 -136.947 92.1848 -136.947 430.416 122.392 99.4372 134.666 -1161.1 GPRESSAVG: 3351800 725.329 -134.158 91.1102 -140.534 424.806 119.81 92.573 139.783 -1158.57 ENERGY: 3351800 6380.4181 12336.3883 5019.3396 249.9704 -113815.6191 1176.5460 1.0873 0.0000 35062.0598 -53589.8096 307.1920 -88651.8694 -53400.9141 307.5837 -12376.4726 79.9779 454169.1928 0.0633 -2.8124 SMD 3351900 -14.1238 -3.24522 -28.182 0 -0 14.2279 PRESSURE: 3351900 -12176.2 -295.494 654.935 -295.494 -12320 736.637 665.891 745.236 -13485.3 GPRESSURE: 3351900 363.023 -108.335 365.991 -132.448 172.136 367.456 597.281 246.612 -1247.39 PRESSAVG: 3351900 621.803 -73.7422 126.375 -73.7422 474.235 141.941 132.319 151.297 -1116.03 GPRESSAVG: 3351900 614.698 -78.8771 120.017 -73.5736 473.193 153.535 134.839 141.439 -1117.8 ENERGY: 3351900 6314.6708 12272.3407 4936.6541 264.9641 -113441.5316 964.5996 2.6725 0.0000 35005.1672 -53680.4626 306.6935 -88685.6298 -53491.2310 307.5015 -12660.5019 -237.4121 454158.4028 -6.6645 -9.9696 SMD 3352000 -14.1871 -3.34986 -27.8885 0 0 -88.0532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3352000 -11724.2 -195.548 322.895 -195.548 -11430.7 123.805 342.356 131.889 -13122.8 GPRESSURE: 3352000 623.418 -214.673 72.5291 -43.8408 677.263 -143.557 184.322 4.58419 -1050.73 PRESSAVG: 3352000 684.673 -65.0278 125.852 -65.0278 460.406 195.922 142.794 205.211 -1105.38 GPRESSAVG: 3352000 685.327 -57.1998 127.087 -62.2823 456.026 180.252 128.525 220.453 -1107.07 TIMING: 3352000 CPU: 48023, 0.0229756/step Wall: 48023, 0.0229756/step, 24.9349 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3352000 6430.0733 12184.7307 4943.4509 246.1381 -113801.6570 1249.6645 3.1465 0.0000 35014.4475 -53730.0056 306.7748 -88744.4530 -53550.5328 307.4392 -12092.5646 83.3159 454122.8307 13.2345 11.4285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3352000 WRITING COORDINATES TO DCD FILE AT STEP 3352000 WRITING COORDINATES TO RESTART FILE AT STEP 3352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3352000 FINISHED WRITING RESTART VELOCITIES SMD 3352100 -14.2613 -3.66367 -27.8436 0 0 -104.002 PRESSURE: 3352100 -11986.7 -188.902 290.117 -188.902 -11973 196.043 309.473 198.298 -13001 GPRESSURE: 3352100 339.476 -156.583 212.674 -165.247 392.166 52.6903 279.301 208.95 -940.051 PRESSAVG: 3352100 619.496 -35.0853 78.4059 -35.0853 461.623 191.142 99.643 197.767 -1050.64 GPRESSAVG: 3352100 624.691 -28.696 80.0224 -42.8631 457.173 196.157 106.767 192.851 -1047.37 ENERGY: 3352100 6388.0724 12221.4263 4965.2850 226.5268 -113869.4557 1232.6845 2.3221 0.0000 35166.8195 -53666.3193 308.1098 -88833.1387 -53483.3038 306.9870 -12320.1990 -69.4697 454694.3014 10.1609 11.4989 SMD 3352200 -14.3163 -4.02605 -27.9478 0 0 -68.153 PRESSURE: 3352200 -11627.9 -182.034 246.85 -182.034 -11852 200.657 252.973 198.857 -12797.7 GPRESSURE: 3352200 684.812 16.3117 90.3451 -211.505 472.071 142.65 225.228 274.071 -810.822 PRESSAVG: 3352200 599.602 8.44783 10.0488 8.44783 363.373 110.835 22.428 113.917 -961.463 GPRESSAVG: 3352200 601.163 0.854528 12.1952 7.46072 373.262 122.862 24.1839 103.738 -961.932 ENERGY: 3352200 6221.0930 12367.8519 4952.9400 247.7780 -113785.7251 1139.9685 1.5633 0.0000 35151.0916 -53703.4387 307.9720 -88854.5304 -53515.9854 307.8986 -12092.5430 115.3535 454389.4329 0.5043 4.1646 SMD 3352300 -14.0984 -4.03098 -27.7303 0 0 -144.059 PRESSURE: 3352300 -11484.5 0.676063 95.459 0.676063 -11694.9 -80.9497 105.689 -81.6668 -13080.1 GPRESSURE: 3352300 690.615 -90.7858 186.443 86.0662 338.172 90.3956 276.445 -48.6794 -1113.88 PRESSAVG: 3352300 534.466 118.453 -16.7661 118.453 380.554 154.796 -8.77663 150.891 -1014.57 GPRESSAVG: 3352300 531.558 115.532 -20.6585 119.258 381.578 143.629 -16.3551 157.278 -1013.87 ENERGY: 3352300 6334.8825 12168.6776 4989.1638 238.9694 -113644.6603 1135.7671 1.2966 0.0000 35122.0197 -53653.8836 307.7173 -88775.9033 -53471.3902 307.5142 -12086.4808 -28.3628 454066.9430 -33.1849 -33.5771 SMD 3352400 -14.3005 -4.39063 -28.0048 0 0 -49.0541 PRESSURE: 3352400 -11578.9 -0.717332 -172.118 -0.717332 -11641.2 140.815 -171.012 130.725 -13680.2 GPRESSURE: 3352400 839.753 138.666 -268.931 151.973 165.747 79.0115 -68.2055 -55.1228 -1254.54 PRESSAVG: 3352400 775.12 40.9133 -86.184 40.9133 457.261 39.9973 -79.9956 33.971 -1139.27 GPRESSAVG: 3352400 771.549 43.8456 -84.8131 55.3331 457.417 46.5492 -69.7056 21.7677 -1138.88 ENERGY: 3352400 6437.4905 12402.2129 4973.4354 244.0859 -113591.3197 1090.2405 1.2940 0.0000 34844.4034 -53598.1572 305.2850 -88442.5606 -53415.4040 307.5703 -12300.0939 -83.0146 454084.9766 31.0362 30.0295 SMD 3352500 -14.3482 -4.52209 -27.7875 0 0 -124.881 PRESSURE: 3352500 -11473.3 77.7158 59.5976 77.7158 -12279.7 -349.911 62.78 -347.308 -13080.2 GPRESSURE: 3352500 576.357 25.0627 -130.756 155.777 -272.685 -248.777 -7.77163 -264.065 -1246.81 PRESSAVG: 3352500 700.116 83.2685 77.3799 83.2685 410.428 51.8914 77.0376 48.8819 -1172.63 GPRESSAVG: 3352500 701.473 76.8641 79.9824 86.1957 412.014 39.6748 70.7213 57.4473 -1171.4 ENERGY: 3352500 6288.4319 12239.8019 5017.9152 259.1193 -113200.9029 840.1526 0.3567 0.0000 34984.8955 -53570.2299 306.5159 -88555.1253 -53386.9247 306.7641 -12277.7469 -314.3804 455336.5147 -20.6945 -19.3026 SMD 3352600 -14.0469 -4.11742 -27.8109 0 0 -117.103 PRESSURE: 3352600 -11446.9 -127.963 -311.109 -127.963 -11609.2 211.94 -302.568 223.622 -13073.1 GPRESSURE: 3352600 839.152 131.241 -357.047 22.6199 527.137 -82.9176 -269.9 245.515 -971.056 PRESSAVG: 3352600 634.297 70.1199 -86.7405 70.1199 356.359 -56.5616 -81.4221 -50.6278 -1006.83 GPRESSAVG: 3352600 638.665 73.0452 -86.3048 56.2397 353.275 -45.9508 -84.6825 -33.6552 -1010.62 ENERGY: 3352600 6341.3078 12167.8357 4982.5339 243.1152 -113647.6174 1170.6666 2.6170 0.0000 35164.3073 -53575.2339 308.0878 -88739.5412 -53393.8362 307.6029 -12043.0535 131.7443 455224.4112 -5.3909 -6.2265 SMD 3352700 -14.439 -4.29061 -27.3891 0 0 -263.996 PRESSURE: 3352700 -11612.8 -145.49 -88.1641 -145.49 -12124.3 -121.384 -73.9137 -114.057 -13062.2 GPRESSURE: 3352700 806.564 192.627 -113.98 100.842 486.548 -33.5364 109.671 -65.6034 -799.317 PRESSAVG: 3352700 693.532 -37.7581 -46.8102 -37.7581 355.609 43.3237 -36.988 54.3277 -1056.69 GPRESSAVG: 3352700 699.99 -30.8769 -43.2124 -35.1475 353.084 44.3109 -31.1417 45.5688 -1054.22 ENERGY: 3352700 6374.5333 12306.3867 4985.0502 247.7910 -113571.8436 1026.4099 2.1762 0.0000 35022.0211 -53607.4752 306.8412 -88629.4963 -53419.8569 307.3932 -12266.4287 164.5982 454164.6398 -2.5157 -0.3826 SMD 3352800 -14.3821 -4.31019 -27.1262 0 0 -355.675 PRESSURE: 3352800 -11758.2 -348.106 -177.14 -348.106 -12487.1 149.617 -163.599 148.855 -13503.4 GPRESSURE: 3352800 578.927 -149.613 -220.343 -87.4724 -122.794 258.414 -90.5827 384.68 -1163.75 PRESSAVG: 3352800 834.495 28.1147 -9.6192 28.1147 289.649 -64.4594 5.37188 -61.0248 -1206.98 GPRESSAVG: 3352800 825.473 26.2625 -17.951 34.8533 293.452 -58.1312 12.2615 -61.2113 -1201.99 ENERGY: 3352800 6326.4170 12317.8456 5002.3152 238.3659 -113603.1096 1051.5244 1.6422 0.0000 35112.3425 -53552.6569 307.6325 -88664.9994 -53369.2337 306.9785 -12582.8956 -235.8729 455074.0895 -27.6110 -27.6877 SMD 3352900 -14.5064 -3.92306 -27.6497 0 0 -174.164 PRESSURE: 3352900 -11516.5 -357.457 -242.681 -357.457 -12163.2 -158.975 -227.256 -161.882 -13624.6 GPRESSURE: 3352900 1163.89 96.9015 -187.933 -220.439 299.457 -53.9314 -164.981 69.7355 -1166.84 PRESSAVG: 3352900 672.039 -102.597 -10.1121 -102.597 440.3 0.890197 3.36307 0.7408 -994.141 GPRESSAVG: 3352900 677.708 -98.7026 -4.43667 -93.6465 436.986 1.89279 -5.03344 2.89794 -1000.05 ENERGY: 3352900 6356.0018 12301.2986 5040.5557 260.2592 -113671.9507 1111.6106 2.8852 0.0000 35114.3959 -53484.9437 307.6505 -88599.3396 -53302.6127 308.6832 -12434.8077 98.8334 453295.4503 39.3993 38.2156 SMD 3353000 -14.9899 -3.83922 -28.0792 0 0 -25.2921 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3353000 -12226 -49.8649 73.3634 -49.8649 -11974.5 61.1814 82.3301 64.1677 -13126.6 GPRESSURE: 3353000 655.007 201.215 109.094 -15.4273 487.024 -64.724 92.4438 -48.8105 -803.449 PRESSAVG: 3353000 680.193 24.308 -35.909 24.308 361.923 -16.7444 -25.2191 -16.3365 -1079.14 GPRESSAVG: 3353000 682.144 18.6074 -43.9577 8.97794 363.295 -29.5468 -27.7056 -13.7977 -1079.68 TIMING: 3353000 CPU: 48046.1, 0.0230179/step Wall: 48046.1, 0.0230179/step, 24.9744 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3353000 6421.9040 12267.6787 5001.2655 255.3065 -113735.8445 1261.4251 1.9012 0.0000 35042.4301 -53483.9334 307.0200 -88526.3635 -53299.8973 308.2621 -12442.3656 112.8604 454088.7504 -12.3400 -11.4127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3353000 WRITING COORDINATES TO DCD FILE AT STEP 3353000 WRITING COORDINATES TO RESTART FILE AT STEP 3353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3353000 FINISHED WRITING RESTART VELOCITIES SMD 3353100 -15.7113 -3.8607 -28.2141 0 -0 21.2132 PRESSURE: 3353100 -11910.2 -125.25 -34.8665 -125.25 -11601.2 -218.301 -21.1153 -222.987 -13106.5 GPRESSURE: 3353100 830.458 194.496 -45.9199 -152.461 741.964 -126.888 56.8582 -133.255 -890.169 PRESSAVG: 3353100 633.378 -45.9071 -195.335 -45.9071 301.233 -46.3077 -188.243 -42.8727 -1001.54 GPRESSAVG: 3353100 635.281 -47.8926 -191.76 -50.6231 306.333 -34.0141 -192.109 -50.9599 -1000.57 ENERGY: 3353100 6338.2055 12306.6643 5018.9525 231.3125 -113800.9167 1281.5962 2.8645 0.0000 35028.3653 -53592.9558 306.8968 -88621.3212 -53410.4023 307.5468 -12205.9571 227.4175 453595.8929 -22.3091 -19.6518 SMD 3353200 -15.5075 -4.15291 -28.3005 0 -0 50.9039 PRESSURE: 3353200 -11887.2 107.509 -14.0687 107.509 -12052.6 149.958 -10.7644 151.677 -13880.4 GPRESSURE: 3353200 514.764 169.349 -45.9684 60.1522 224.143 138.208 103.319 88.3211 -1170.82 PRESSAVG: 3353200 763.074 -18.2823 -118.436 -18.2823 398.759 -14.0308 -104.01 -21.1042 -1068.27 GPRESSAVG: 3353200 761.432 -14.9582 -111.734 -20.4871 388.426 -19.1984 -92.6364 -21.95 -1069.9 ENERGY: 3353200 6369.9982 12240.7653 5026.0339 238.2837 -113488.0125 1127.8987 0.8095 0.0000 34905.7325 -53578.4906 305.8223 -88484.2231 -53392.1853 307.6487 -12606.7529 -143.9704 454548.7534 31.1866 26.6526 SMD 3353300 -14.9911 -4.22688 -27.6333 0 0 -181.251 PRESSURE: 3353300 -11649.7 -16.921 220.279 -16.921 -12657.2 -90.775 227.991 -99.9296 -13733.3 GPRESSURE: 3353300 619.549 -131.771 142.003 -43.8269 -121.852 3.30191 -18.9276 116.117 -1507.01 PRESSAVG: 3353300 789.192 28.1769 -62.8261 28.1769 378.564 -31.7717 -56.1744 -35.4634 -1111.54 GPRESSAVG: 3353300 780.516 30.6848 -62.7736 32.6313 386.1 -36.7425 -66.5144 -31.5917 -1113.18 ENERGY: 3353300 6389.8269 12230.1593 5007.7283 278.1023 -113759.7934 1171.9759 0.8348 0.0000 35091.4317 -53589.7343 307.4493 -88681.1660 -53409.6082 307.4882 -12680.0523 -336.4382 454489.8354 18.7389 17.8129 SMD 3353400 -14.4338 -4.01401 -27.32 0 0 -290.419 PRESSURE: 3353400 -11492.5 335.083 20.0338 335.083 -12255.5 25.9408 37.0419 25.2643 -12631.5 GPRESSURE: 3353400 779.87 137.738 52.0554 87.455 311.76 65.0241 129.824 17.2398 -750.543 PRESSAVG: 3353400 751.368 -36.4254 30.1467 -36.4254 323.814 -25.7544 43.087 -30.309 -914.444 GPRESSAVG: 3353400 762.947 -33.7228 17.0315 -35.1183 321.918 -20.2259 44.249 -37.407 -917.94 ENERGY: 3353400 6307.6080 12197.2130 4979.0641 257.5800 -113653.0773 1229.4705 1.5151 0.0000 35109.5294 -53571.0973 307.6079 -88680.6266 -53381.4981 308.1457 -12126.4888 113.6953 455463.3063 53.5794 55.6418 SMD 3353500 -14.004 -3.98312 -27.6042 0 0 -192.023 PRESSURE: 3353500 -11512.9 257.677 15.6678 257.677 -12323.9 -40.7995 29.5017 -37.7584 -13384.8 GPRESSURE: 3353500 846.178 -30.0139 -34.9948 -27.3172 184.989 -206.2 -26.7777 -45.9696 -1243.14 PRESSAVG: 3353500 733.565 10.8089 -73.3653 10.8089 131.461 -8.46186 -56.1788 -7.28195 -965.601 GPRESSAVG: 3353500 724.946 5.52497 -59.1023 26.836 139.285 -16.7561 -58.4088 5.77781 -966.408 ENERGY: 3353500 6425.8706 12126.8160 4999.2939 248.3350 -113791.6803 1269.4319 1.5458 0.0000 35205.6315 -53514.7556 308.4498 -88720.3871 -53333.6831 307.6900 -12407.2085 -70.6576 455220.5691 -33.5250 -34.0589 SMD 3353600 -14.3387 -3.78729 -27.6033 0 0 -192.701 PRESSURE: 3353600 -11821.9 182.711 175.175 182.711 -11819.1 178.148 187.949 169.436 -13253 GPRESSURE: 3353600 628.871 -65.5163 47.9636 77.2586 191.319 -55.3965 90.4315 88.3414 -1289.14 PRESSAVG: 3353600 815.051 95.8442 37.5622 95.8442 271.652 25.6945 50.7103 21.5802 -1102.34 GPRESSAVG: 3353600 813.973 106.559 32.508 83.167 260.467 30.4624 45.7315 8.65181 -1095.7 ENERGY: 3353600 6361.9062 12214.8708 4968.1126 240.3547 -113532.2043 1254.6647 1.8550 0.0000 34907.7982 -53582.6419 305.8404 -88490.4402 -53398.2678 307.5282 -12297.9780 -156.3156 456093.3878 -5.2126 -7.0853 SMD 3353700 -14.287 -3.76375 -27.5402 0 0 -214.985 PRESSURE: 3353700 -12130.6 -76.1626 161.044 -76.1626 -12455.3 -505.714 175.839 -509.06 -13599.3 GPRESSURE: 3353700 510.433 92.9701 -12.9084 56.6144 -131.978 -234.232 35.453 -415.129 -1588.95 PRESSAVG: 3353700 687.647 -46.1415 -31.9265 -46.1415 396.209 -43.4657 -16.1799 -52.4293 -1148.85 GPRESSAVG: 3353700 687.638 -47.7584 -30.5067 -42.5841 404.393 -34.0672 -2.86754 -48.1701 -1149.38 ENERGY: 3353700 6336.0980 12294.9718 4966.3391 261.0758 -113538.4079 1051.0557 1.1329 0.0000 35032.1160 -53595.6187 306.9296 -88627.7347 -53410.4789 307.3080 -12728.4053 -403.5001 456374.5888 -21.6656 -19.1178 SMD 3353800 -14.6125 -3.81097 -27.854 0 0 -106.291 PRESSURE: 3353800 -12042.3 265.733 -192.132 265.733 -11958.2 -189.233 -182.73 -190.451 -13277.6 GPRESSURE: 3353800 660.226 177.921 -86.5414 155.945 532.981 -219.627 -47.8352 -305.863 -1040.09 PRESSAVG: 3353800 787.693 -20.5641 74.2804 -20.5641 390.82 -116.725 86.9379 -117.929 -1008.81 GPRESSAVG: 3353800 780.51 -21.6624 67.2755 -23.153 393.681 -119.18 85.5833 -120.269 -1007.78 ENERGY: 3353800 6386.8358 12196.3218 4945.2642 259.2602 -113834.5931 1465.2106 1.2431 0.0000 35006.9312 -53573.5261 306.7090 -88580.4574 -53386.1533 307.5968 -12425.9997 51.0388 455507.0301 56.5689 55.4709 SMD 3353900 -14.9489 -3.88447 -28.3844 0 -0 77.6187 PRESSURE: 3353900 -11172.1 190.807 122.276 190.807 -12228.7 -106.671 129.133 -104.279 -12891.9 GPRESSURE: 3353900 976.005 110.449 146.795 39.889 320.199 -249.229 80.8213 -261.983 -755.934 PRESSAVG: 3353900 681.137 -6.42715 19.3458 -6.42715 385.851 -17.918 27.0247 -20.8921 -1123.19 GPRESSAVG: 3353900 679.326 -12.3456 30.2008 -7.55447 371.752 -26.3522 22.0398 -23.1309 -1113.14 ENERGY: 3353900 6267.9402 12194.5992 4981.0378 264.2765 -113684.8421 1255.3041 0.5844 0.0000 35111.2786 -53609.8212 307.6232 -88721.0998 -53426.6740 307.7769 -12097.5531 180.0901 455394.9759 -18.7352 -20.6875 SMD 3354000 -14.8904 -3.59664 -28.0278 0 0 -46.6176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3354000 -10839.7 -206.716 -381.305 -206.716 -12095.9 -5.38751 -374.032 0.587142 -12723.1 GPRESSURE: 3354000 1033.73 -23.5867 -278.881 -154.189 288.265 -59.9121 -240.306 -2.69018 -938.806 PRESSAVG: 3354000 702.478 -86.8269 -30.316 -86.8269 341.761 54.4392 -21.7105 59.1944 -1012.15 GPRESSAVG: 3354000 703.166 -82.0889 -37.5519 -83.6183 345.966 56.5718 -15.8142 68.3941 -1021.36 TIMING: 3354000 CPU: 48069.1, 0.0230325/step Wall: 48069.1, 0.0230325/step, 24.9838 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3354000 6362.7625 12244.0107 5007.5594 241.9738 -113646.0433 1317.7690 1.0245 0.0000 34835.4590 -53635.4844 305.2066 -88470.9433 -53452.2244 306.9776 -11886.2322 127.7282 455189.6330 10.6975 9.2569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3354000 WRITING COORDINATES TO DCD FILE AT STEP 3354000 WRITING COORDINATES TO RESTART FILE AT STEP 3354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3354000 FINISHED WRITING RESTART VELOCITIES SMD 3354100 -14.732 -3.26139 -27.661 0 0 -174.381 PRESSURE: 3354100 -10937.6 -505.744 -67.3615 -505.744 -12472.9 179.315 -55.7256 183.929 -12454.5 GPRESSURE: 3354100 1107.18 -299.089 105.048 -213.186 64.2673 37.7954 85.3051 -42.601 -641.14 PRESSAVG: 3354100 734.052 27.6102 -11.4069 27.6102 358.771 128.533 -3.05535 136.401 -1011.42 GPRESSAVG: 3354100 740.39 32.0839 -11.19 31.6788 361.827 127.947 -11.2922 125.62 -1014.09 ENERGY: 3354100 6269.5497 12156.3152 5011.8308 251.7373 -113552.6262 1197.4633 0.6913 0.0000 35054.4317 -53610.6070 307.1251 -88665.0387 -53418.7733 306.2745 -11954.9815 176.7685 455083.6134 27.1328 29.3753 SMD 3354200 -14.8194 -3.45837 -27.9948 0 0 -58.7648 PRESSURE: 3354200 -11790.2 -311.862 -212.35 -311.862 -11973.9 314.883 -201.384 314.052 -13469.1 GPRESSURE: 3354200 597.26 -84.6427 -189.166 -73.6254 441.09 69.099 -166.111 171.577 -1406.55 PRESSAVG: 3354200 799.527 -61.1351 -47.9448 -61.1351 365.546 29.5703 -36.8531 33.9268 -1169.4 GPRESSAVG: 3354200 797.951 -64.1564 -41.3352 -65.8921 362.834 29.784 -38.3727 47.1543 -1163.71 ENERGY: 3354200 6320.3346 12221.9176 5010.0857 254.9793 -113659.0616 1199.5602 0.5832 0.0000 34988.6004 -53663.0007 306.5484 -88651.6011 -53483.9328 307.3012 -12411.0853 -122.7337 454765.7267 -1.4417 -0.9736 SMD 3354300 -14.511 -3.22538 -28.14 0 0 -8.67794 PRESSURE: 3354300 -11545.4 59.2526 95.8917 59.2526 -11644.7 128.302 101.36 117.358 -13141.6 GPRESSURE: 3354300 1046.99 -212.61 -35.7759 27.3233 590.028 -53.5056 -47.5571 -77.1163 -885.071 PRESSAVG: 3354300 713.717 -70.935 -10.4949 -70.935 403.852 94.5171 -2.45139 88.0497 -1121.37 GPRESSAVG: 3354300 719.151 -78.6914 -9.73285 -73.6465 405.16 93.0585 9.72917 83.4893 -1123.18 ENERGY: 3354300 6322.5851 12181.2650 5010.1975 259.5472 -113722.8581 1411.4871 0.6217 0.0000 34775.2777 -53761.8768 304.6794 -88537.1546 -53579.0024 306.9499 -12110.5522 250.6504 455048.8881 -1.2677 0.3775 SMD 3354400 -14.5182 -3.54518 -28.0783 0 0 -30.4788 PRESSURE: 3354400 -11592.2 222.303 -132.392 222.303 -11610.6 288.837 -122.851 287.547 -13112.5 GPRESSURE: 3354400 761.923 156.729 -223.479 91.0557 618.639 293.056 -123.139 -6.97169 -939.509 PRESSAVG: 3354400 573.422 -41.417 -26.722 -41.417 432.787 154.764 -17.2556 147.796 -1018.76 GPRESSAVG: 3354400 567.588 -37.1568 -35.1265 -43.29 442.25 157.838 -23.561 141.578 -1025.16 ENERGY: 3354400 6223.1654 12113.2904 4961.8164 241.8747 -113624.4885 1263.6910 1.0215 0.0000 35125.9651 -53693.6639 307.7519 -88819.6290 -53507.7555 306.8595 -12105.0997 147.0176 454715.9610 -4.1832 -5.1087 SMD 3354500 -15.0847 -3.26121 -27.6118 0 0 -192.878 PRESSURE: 3354500 -11614.2 -20.8393 450.18 -20.8393 -12083.7 562.825 476.282 561.333 -12690.3 GPRESSURE: 3354500 925.575 -226.686 337.685 -89.7513 437.437 381.325 325.508 344.647 -651.134 PRESSAVG: 3354500 512.78 -55.6221 56.907 -55.6221 486.429 150.991 70.6968 154.059 -1043.77 GPRESSAVG: 3354500 513.294 -53.7058 57.036 -56.0082 478.148 140.081 80.0051 154.948 -1042.46 ENERGY: 3354500 6361.3842 12166.8502 4992.5809 251.7364 -113632.1749 1274.5083 2.1183 0.0000 34891.3873 -53691.6093 305.6966 -88582.9966 -53507.2365 306.2818 -12129.4275 237.2926 454837.9543 -14.8552 -17.0062 SMD 3354600 -15.1602 -3.41881 -27.7863 0 0 -132.603 PRESSURE: 3354600 -11540.5 -71.3477 340.846 -71.3477 -12037 182.375 354.728 181.594 -12974.6 GPRESSURE: 3354600 526.919 -95.5262 368.346 67.4765 347.854 251.964 203.44 235.278 -942.958 PRESSAVG: 3354600 711.923 -60.8532 70.5715 -60.8532 451.133 173.356 99.0781 161.674 -1043.74 GPRESSAVG: 3354600 712.629 -62.0107 76.2991 -52.0848 449.376 187.7 99.2531 164.381 -1048.23 ENERGY: 3354600 6401.5586 12267.1723 4929.7079 237.6772 -113773.1456 1308.8236 1.0924 0.0000 34987.1653 -53639.9483 306.5358 -88627.1136 -53462.1546 306.7457 -12184.0232 -22.7283 454550.6920 39.7727 37.9234 SMD 3354700 -14.6713 -3.18417 -27.5988 0 0 -198.1 PRESSURE: 3354700 -11140.9 196.964 -190.694 196.964 -11662 31.7313 -177.726 25.3006 -12389.9 GPRESSURE: 3354700 827.575 67.4592 -222.73 106.761 563.18 96.7667 -157.332 307.967 -514.174 PRESSAVG: 3354700 703.03 0.945618 -39.1431 0.945618 344.759 161.522 -24.3137 157.943 -1067.54 GPRESSAVG: 3354700 701.444 1.12038 -44.5727 -2.00628 349.638 159.316 -41.4494 156.586 -1065.68 ENERGY: 3354700 6251.6115 12199.8269 5011.9790 224.3026 -113926.2709 1442.9908 1.2840 0.0000 35083.5301 -53710.7459 307.3801 -88794.2760 -53519.5990 307.9761 -11730.9616 292.1938 454236.7739 -6.5825 -4.8648 SMD 3354800 -14.3815 -3.28469 -27.1976 0 0 -337.804 PRESSURE: 3354800 -11381.6 -143.201 -541.095 -143.201 -11778.4 16.3866 -525.584 12.6883 -12930.6 GPRESSURE: 3354800 676.165 -80.4872 -332.503 35.8233 502.974 2.75069 -302.702 73.739 -843.666 PRESSAVG: 3354800 748.139 -75.4921 -44.6728 -75.4921 352.394 124.321 -27.5569 117.502 -1124.16 GPRESSAVG: 3354800 747.811 -72.093 -33.6778 -70.0567 356.759 115.869 -16.9681 116.156 -1115.32 ENERGY: 3354800 6325.1147 12126.0638 4998.0982 238.9301 -113820.1733 1367.0775 1.3789 0.0000 35080.5897 -53682.9203 307.3543 -88763.5100 -53494.0432 307.8012 -12030.1777 111.8242 454903.0783 -7.8743 -3.5834 SMD 3354900 -14.2525 -3.49334 -27.505 0 0 -231.369 PRESSURE: 3354900 -11964.3 105.065 -319.999 105.065 -12168.9 278.781 -311.551 278.471 -13632.1 GPRESSURE: 3354900 462.15 -43.5662 -95.6192 29.6993 18.5918 182.76 4.44138 23.6448 -1351.51 PRESSAVG: 3354900 730.793 -59.5679 -89.3795 -59.5679 382.97 81.0734 -78.7034 78.1359 -1098.9 GPRESSAVG: 3354900 739.758 -67.0374 -90.9775 -64.09 379.952 76.9762 -76.5635 73.4114 -1108.69 ENERGY: 3354900 6280.2012 12335.7104 4969.3059 252.1143 -113722.4298 1101.3938 1.1906 0.0000 35128.9961 -53653.5176 307.7784 -88782.5137 -53462.6580 308.0006 -12588.4283 -290.2568 455396.0025 4.9528 3.6747 SMD 3355000 -14.0215 -3.53273 -27.6192 0 0 -192.023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3355000 -11899.6 -308.553 -358.518 -308.553 -12223.3 -78.9572 -350.305 -78.9764 -13518.5 GPRESSURE: 3355000 566.912 -321.365 -118.782 -105.723 133.611 158.986 -96.3837 -11.3667 -1083.56 PRESSAVG: 3355000 728.003 -93.6023 -59.7745 -93.6023 338.495 78.1746 -53.219 77.4905 -1015.67 GPRESSAVG: 3355000 728.979 -92.6842 -57.4886 -94.4784 331.295 93.138 -56.5493 80.4423 -1006.63 TIMING: 3355000 CPU: 48092.1, 0.0230543/step Wall: 48092.1, 0.0230543/step, 25.0011 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3355000 6307.0039 12168.5439 4961.4901 259.8683 -113596.4100 1080.9310 0.6955 0.0000 35144.0926 -53673.7847 307.9107 -88817.8773 -53480.4378 307.9845 -12547.1206 -127.6805 455126.1506 16.9418 17.8823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3355000 WRITING COORDINATES TO DCD FILE AT STEP 3355000 WRITING COORDINATES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART VELOCITIES SMD 3355100 -14.4017 -3.69601 -27.581 0 0 -205.674 PRESSURE: 3355100 -11510.4 -246.476 -85.6165 -246.476 -11875.5 240.569 -75.0656 246.162 -13416.1 GPRESSURE: 3355100 866.969 -201.137 210.008 -26.0103 728.88 158.511 191.115 120.222 -1043.8 PRESSAVG: 3355100 688.518 -40.8757 -67.2525 -40.8757 465.093 140.748 -58.0803 144.486 -1144.82 GPRESSAVG: 3355100 669.507 -39.6956 -63.806 -35.6492 472.236 141.48 -54.6452 141.799 -1146.96 ENERGY: 3355100 6274.3099 12244.8473 4978.2504 250.7003 -113753.3044 1268.5911 1.1163 0.0000 35103.4842 -53632.0050 307.5549 -88735.4892 -53447.6288 308.0906 -12267.3253 184.0160 454679.1790 2.9291 -1.7381 SMD 3355200 -14.7442 -3.58713 -27.5462 0 0 -218.092 PRESSURE: 3355200 -11712.9 -332.831 -209.121 -332.831 -11510.3 13.1071 -198.84 13.4207 -13163.5 GPRESSURE: 3355200 502.06 29.9813 7.37532 74.5313 576.158 85.7341 -119.697 -142.729 -1055.78 PRESSAVG: 3355200 577.7 -79.6006 -32.2295 -79.6006 419.066 82.3141 -20.5166 87.1062 -1005.75 GPRESSAVG: 3355200 575.114 -74.2745 -37.1714 -82.2952 404.775 68.577 -22.6448 90.9152 -1008.68 ENERGY: 3355200 6270.8672 12231.7897 4914.5783 253.9855 -113284.8141 1093.3513 0.7646 0.0000 34922.3538 -53597.1236 305.9679 -88519.4775 -53407.5375 307.0365 -12128.9239 7.4790 455176.3489 -2.9955 -9.5964 LDB: ============= START OF LOAD BALANCING ============== 48104.4 LDB: ============== END OF LOAD BALANCING =============== 48104.4 SMD 3355300 -14.0509 -3.51783 -27.4272 0 0 -259.772 PRESSURE: 3355300 -11643.5 -280.274 165.562 -280.274 -11542.5 22.8515 172.27 19.4979 -12988.7 GPRESSURE: 3355300 482.931 105.081 42.3222 41.066 201.576 -69.7417 130.26 137 -957.344 PRESSAVG: 3355300 645.421 -31.8149 -88.5638 -31.8149 383.642 91.1534 -80.1722 90.8136 -980.961 GPRESSAVG: 3355300 653.291 -35.8023 -95.6467 -26.7442 384.587 99.6397 -85.9077 88.6616 -972.964 ENERGY: 3355300 6258.0355 12201.2283 4967.1392 258.2826 -113203.7476 928.3310 0.8012 0.0000 34993.1342 -53596.7956 306.5881 -88589.9298 -53417.7480 306.9401 -12058.2309 -90.9455 455245.8853 16.0339 21.6383 LDB: ============= START OF LOAD BALANCING ============== 48106.7 LDB: TIME 48106.7 LOAD: AVG 1.51777 MAX 1.56466 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23372 LDB: TIME 48106.7 LOAD: AVG 1.51777 MAX 1.56466 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23372 LDB: ============== END OF LOAD BALANCING =============== 48106.7 SMD 3355400 -14.774 -3.67713 -26.8682 0 0 -454.337 PRESSURE: 3355400 -11411.6 -336.255 147.792 -336.255 -11532.9 -135.048 158.55 -136.338 -12514.6 GPRESSURE: 3355400 852.958 -168.651 104.559 -213.312 505.255 -98.4086 207.536 -69.6587 -675.418 PRESSAVG: 3355400 596.673 72.9096 -42.0786 72.9096 355.489 51.3016 -34.1623 47.0005 -1004.05 GPRESSAVG: 3355400 606.109 69.9257 -33.1088 57.7509 367.48 66.9301 -35.6091 46.2392 -1011.38 ENERGY: 3355400 6270.5161 12134.7629 4969.2069 257.8070 -113617.0827 1219.1717 0.4473 0.0000 35138.8474 -53626.3233 307.8647 -88765.1708 -53439.9210 307.2384 -11819.7396 227.5982 454066.8547 -17.2962 -12.5959 SMD 3355500 -14.9402 -3.72316 -26.8007 0 0 -478.131 PRESSURE: 3355500 -11329.1 531.098 88.9119 531.098 -11845.7 -219.664 96.8735 -213.504 -13116.6 GPRESSURE: 3355500 982.355 121.192 28.9948 200.751 76.145 -88.2054 40.3431 -263.793 -969.467 PRESSAVG: 3355500 743.912 44.0694 -15.9229 44.0694 277.43 99.2057 -5.33395 102.973 -1075.21 GPRESSAVG: 3355500 735.726 39.8351 -16.1316 43.2897 277.539 80.8567 -6.13953 107.223 -1072.5 ENERGY: 3355500 6306.0565 12199.6776 4944.8223 243.4128 -113545.7614 1201.5042 1.4944 0.0000 35054.5028 -53594.2909 307.1258 -88648.7937 -53407.9774 307.7909 -12097.1699 29.6778 454981.6091 -17.9573 -19.7464 SMD 3355600 -14.8369 -3.68779 -27.1426 0 0 -359.681 PRESSURE: 3355600 -11738.1 -49.5804 149.698 -49.5804 -12105.3 -148.382 152.477 -144.831 -13450.7 GPRESSURE: 3355600 662.413 -143.827 73.3339 -106.788 67.9306 -18.1584 -93.8571 -23.1852 -1461.35 PRESSAVG: 3355600 841.81 68.1639 26.3395 68.1639 290.542 -62.9614 31.2199 -58.9669 -1012.06 GPRESSAVG: 3355600 839.279 68.7389 23.8335 65.021 299.008 -61.8902 30.7016 -52.0707 -1012.39 ENERGY: 3355600 6341.9571 12305.0888 5034.1097 257.6147 -113405.5859 1004.4517 1.5297 0.0000 34905.5922 -53555.2420 305.8211 -88460.8342 -53376.1598 307.4903 -12431.3677 -243.6688 455114.7626 40.0970 41.9670 SMD 3355700 -15.0761 -3.9403 -27.5161 0 0 -230.272 PRESSURE: 3355700 -11763.4 326.021 221.273 326.021 -11902.1 -17.8864 229.345 -14.1885 -13233.8 GPRESSURE: 3355700 711.608 139.084 24.0171 145.728 509.892 -81.7933 109.828 35.9441 -674.388 PRESSAVG: 3355700 815.395 105.476 105.281 105.476 255.772 -94.7806 111.121 -92.9725 -1024.97 GPRESSAVG: 3355700 818.869 108.195 105.085 121.139 253.427 -90.4623 114.325 -90.5311 -1021.65 ENERGY: 3355700 6260.4406 12217.8026 4943.9232 262.5501 -113612.6962 1302.2496 1.3184 0.0000 35201.9133 -53422.4984 308.4173 -88624.4117 -53239.8503 307.5814 -12299.7672 182.3707 454851.7381 15.3989 16.8802 SMD 3355800 -14.9961 -3.56439 -27.7209 0 0 -159.49 PRESSURE: 3355800 -11332.5 606.1 18.1053 606.1 -11670.9 225.838 26.0151 230.246 -13007.9 GPRESSURE: 3355800 1174.82 272.314 -79.0543 507.88 703.112 234.921 120.988 174.326 -747.106 PRESSAVG: 3355800 743.846 132.911 86.8948 132.911 331.298 45.6542 93.8985 46.1689 -1059.09 GPRESSAVG: 3355800 740.393 130.15 83.2938 143.986 337.038 46.8667 101.046 33.5554 -1065.05 ENERGY: 3355800 6262.4030 12322.5171 5010.4359 240.9251 -113655.1347 1400.4081 0.6503 0.0000 35032.8419 -53384.9532 306.9360 -88417.7951 -53196.4251 308.3648 -12003.7831 376.9417 455180.9633 5.3499 4.1266 SMD 3355900 -14.9216 -3.25885 -27.9028 0 0 -96.6626 PRESSURE: 3355900 -11240.4 150.193 90.1478 150.193 -11497.4 283.791 99.9841 281.896 -12995.5 GPRESSURE: 3355900 753.012 17.8468 80.1644 -75.1936 730.289 197.147 365.827 118.636 -846.202 PRESSAVG: 3355900 616.443 158 47.5265 158 409.08 139.16 63.6463 128.579 -949.217 GPRESSAVG: 3355900 609.907 166.927 52.0614 149.619 397.324 130.752 57.9708 124.653 -952.461 ENERGY: 3355900 6330.6782 12226.8359 4992.5336 241.0535 -113827.4228 1502.8674 0.8131 0.0000 35225.2855 -53307.3557 308.6220 -88532.6412 -53122.5667 307.8973 -11911.1192 212.3663 455289.0582 25.4353 18.2567 SMD 3356000 -15.4411 -3.70468 -28.057 0 0 -43.4087 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3356000 -11399.6 180.453 -207.082 180.453 -11872.3 -333.595 -201.55 -331.462 -13204.7 GPRESSURE: 3356000 430.939 157.962 -36.7448 73.1412 322.768 -239.276 -18.3131 -165.788 -1209.11 PRESSAVG: 3356000 748.629 -1.61995 13.7157 -1.61995 249.774 92.9169 27.8262 84.3809 -968.694 GPRESSAVG: 3356000 755.434 2.12003 10.1436 0.91729 254.235 95.1842 28.1688 91.8907 -966.698 TIMING: 3356000 CPU: 48115.2, 0.0230418/step Wall: 48115.2, 0.0230418/step, 24.9811 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3356000 6293.1557 12330.7321 5020.5668 248.8819 -113296.9205 1081.0103 1.9073 0.0000 34973.5821 -53347.0844 306.4168 -88320.6665 -53159.9554 308.2281 -12158.8758 -151.8017 456271.8911 9.9031 14.3238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3356000 WRITING COORDINATES TO DCD FILE AT STEP 3356000 WRITING COORDINATES TO RESTART FILE AT STEP 3356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3356000 FINISHED WRITING RESTART VELOCITIES SMD 3356100 -15.3966 -3.59594 -27.8149 0 0 -127.865 PRESSURE: 3356100 -11355.3 200.557 -49.3404 200.557 -11751.8 -44.0762 -32.5363 -51.2632 -13237 GPRESSURE: 3356100 558.285 -103.825 -5.25071 75.4318 666.786 -122.658 -62.8864 -183.958 -1168.21 PRESSAVG: 3356100 655.896 157.76 -40.698 157.76 364.346 88.8503 -12.5481 70.2193 -1030.79 GPRESSAVG: 3356100 657.971 148.328 -40.9657 151.331 365.234 91.567 -18.6125 75.1357 -1028.15 ENERGY: 3356100 6304.5413 12188.0234 5037.8420 236.2769 -113514.3823 1241.9135 2.0171 0.0000 35105.1775 -53398.5906 307.5697 -88503.7681 -53214.6015 307.7007 -12114.7041 18.9519 455592.6964 -3.5143 -1.6488 SMD 3356200 -15.1966 -3.45165 -28.0825 0 0 -35.2539 PRESSURE: 3356200 -11024 175.242 75.73 175.242 -11850.2 -141.043 83.7914 -137.173 -13174.6 GPRESSURE: 3356200 1083.26 -11.63 -104.602 33.5598 609.348 -320.8 39.0416 -205.621 -1219.84 PRESSAVG: 3356200 792.859 58.9903 -50.5154 58.9903 418.275 143.608 -40.0172 143.891 -1268.3 GPRESSAVG: 3356200 798.893 63.2491 -48.0576 55.5299 409.55 138.854 -42.6958 139.641 -1266.18 ENERGY: 3356200 6266.3478 12208.7687 5043.5095 263.4227 -113654.1427 1302.9322 1.2933 0.0000 35153.9610 -53413.9075 307.9971 -88567.8685 -53229.5766 307.8778 -12016.2514 157.5909 455113.4383 -19.0539 -19.2446 SMD 3356300 -14.6482 -3.04131 -28.5484 0 -0 126.256 PRESSURE: 3356300 -11590.1 -341.844 363.638 -341.844 -11944.4 130.923 370.875 134.822 -13249 GPRESSURE: 3356300 505.015 -123.89 177.238 -199.958 432.54 -20.3957 296.231 151.743 -1105.02 PRESSAVG: 3356300 745.396 -0.393744 -77.7967 -0.393744 269.793 62.1242 -54.274 45.2137 -1073.59 GPRESSAVG: 3356300 747.941 -6.97371 -83.7187 5.79774 270.027 67.1017 -44.1305 41.8938 -1071.66 ENERGY: 3356300 6229.2269 12285.7188 4991.4270 229.9197 -113523.9450 1180.2390 0.7604 0.0000 35119.9474 -53486.7058 307.6991 -88606.6532 -53297.0646 307.2942 -12261.1699 -55.8223 455494.3161 -19.4668 -17.8987 SMD 3356400 -14.912 -3.07029 -28.2145 0 -0 9.91459 PRESSURE: 3356400 -12029.3 -100.803 -44.6281 -100.803 -11549.5 -224.907 -10.8333 -251.987 -13428.7 GPRESSURE: 3356400 586.407 -77.9244 -244.686 -9.64382 595.284 -66.9389 -250.635 -182.298 -1075.63 PRESSAVG: 3356400 681.821 -36.1474 -76.4729 -36.1474 459.231 52.5139 -55.4783 37.8084 -1114.18 GPRESSAVG: 3356400 676.441 -38.7071 -79.2752 -40.9718 466.315 51.1763 -59.5939 40.4057 -1109.32 ENERGY: 3356400 6343.1388 12274.3424 4960.1820 235.1695 -113301.8158 992.2041 0.7991 0.0000 35102.0340 -53393.9459 307.5422 -88495.9799 -53212.1605 307.2088 -12335.8281 35.3541 455167.0798 8.9577 11.1468 SMD 3356500 -15.0101 -3.48827 -28.014 0 0 -60.1149 PRESSURE: 3356500 -12668.3 -132.187 138.002 -132.187 -12093.7 -230.555 143.164 -211.083 -14255.8 GPRESSURE: 3356500 -18.3764 -38.0105 33.7602 -1.41293 217.312 -178.891 138.082 -245.495 -1624.63 PRESSAVG: 3356500 626.234 -4.33719 -114.216 -4.33719 532.913 -9.63858 -103.694 -1.90569 -1135.34 GPRESSAVG: 3356500 630.453 -0.00985008 -107.074 -4.76165 524.884 -2.64421 -102.334 -5.11627 -1139.57 ENERGY: 3356500 6337.0639 12193.7452 5053.8563 249.3726 -113749.5173 1287.7516 2.2457 0.0000 35101.0338 -53524.4481 307.5334 -88625.4819 -53344.1919 308.4315 -13005.9062 -475.2308 455895.3956 7.9349 5.2549 SMD 3356600 -15.4377 -3.62539 -27.8607 0 0 -113.704 PRESSURE: 3356600 -11522.7 -197.98 -342.356 -197.98 -11872.8 264.066 -332.905 280.78 -12946.3 GPRESSURE: 3356600 998.716 -86.372 -224.746 -202.367 747.362 8.69856 -326.054 223.257 -640.682 PRESSAVG: 3356600 778.438 -18.9153 -27.9475 -18.9153 317.012 -20.9226 -19.6344 -4.08414 -1083.25 GPRESSAVG: 3356600 778.152 -14.9254 -32.0091 -10.2975 321.596 -34.7779 -10.8052 -2.1124 -1081.14 ENERGY: 3356600 6433.4424 12196.3641 5022.3129 231.5690 -113925.0034 1428.7278 2.2179 0.0000 35039.4487 -53570.9206 306.9939 -88610.3694 -53391.7802 308.3357 -12113.9233 368.4656 454440.7347 4.0670 6.2045 SMD 3356700 -14.9781 -3.39548 -28.0035 0 0 -64.4369 PRESSURE: 3356700 -11905.1 -24.9186 -364.48 -24.9186 -12127 -42.4951 -348.054 -28.7627 -13398.3 GPRESSURE: 3356700 458.348 -125.44 -201.055 -152.538 176.023 -5.06462 -299.32 -28.8251 -1279.12 PRESSAVG: 3356700 771.861 2.77115 -120.327 2.77115 326.253 45.6299 -105.98 59.3936 -1015.08 GPRESSAVG: 3356700 768.276 -0.0724238 -112.932 -15.123 319.375 50.7536 -114.332 61.1487 -1019.02 ENERGY: 3356700 6204.9032 12188.9518 4971.8418 245.9503 -113371.4908 992.3702 3.2978 0.0000 35136.1252 -53628.0507 307.8409 -88764.1759 -53443.1080 308.3176 -12476.7869 -214.9167 455871.3158 27.6790 22.8788 SMD 3356800 -14.9882 -3.44901 -28.2776 0 -0 30.4171 PRESSURE: 3356800 -11547.5 189.069 -506.028 189.069 -12737.3 117.122 -488.615 135.263 -13388.3 GPRESSURE: 3356800 612.633 232.802 -207.126 115.834 -334.915 55.4273 -403.24 11.678 -1064.25 PRESSAVG: 3356800 718.467 53.0699 -44.6104 53.0699 245.597 79.7711 -28.3166 97.5564 -1065.16 GPRESSAVG: 3356800 708.892 52.8826 -38.3077 68.655 245.608 76.2377 -34.8235 104.644 -1065.71 ENERGY: 3356800 6279.7665 12176.4132 5011.6531 255.3381 -113581.3227 1146.6656 3.5159 0.0000 35024.9337 -53683.0367 306.8667 -88707.9704 -53497.8706 307.1965 -12557.6937 -262.1760 456043.8301 -33.6970 -37.0698 SMD 3356900 -15.2344 -3.34475 -27.7827 0 0 -141.843 PRESSURE: 3356900 -11445.3 27.4387 203.166 27.4387 -12242.2 333.288 235.993 333.185 -13616.7 GPRESSURE: 3356900 491.124 150.921 121.47 127.698 -154.037 257.401 200.175 259.27 -1545 PRESSAVG: 3356900 808.595 -29.2047 -103.758 -29.2047 288.824 9.15345 -82.8776 21.447 -965.964 GPRESSAVG: 3356900 811.402 -35.8345 -108.873 -26.199 293.092 15.4298 -82.6151 8.44605 -966.706 ENERGY: 3356900 6314.7540 12240.7782 5003.5547 224.7889 -113408.1910 1058.6352 2.2171 0.0000 34964.8933 -53598.5696 306.3406 -88563.4629 -53411.9462 307.5549 -12434.7121 -402.6386 455465.6271 43.8186 45.9294 SMD 3357000 -15.0912 -3.58331 -27.9911 0 0 -69.8078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3357000 -11895.7 -304.019 21.9012 -304.019 -12411.2 75.814 35.8793 95.2009 -13390.1 GPRESSURE: 3357000 183.308 -265.344 -140.464 -256.797 -245.724 -82.4056 88.7092 -17.0575 -1463.26 PRESSAVG: 3357000 752.445 21.8546 -41.6948 21.8546 265.316 41.2337 -26.2371 61.9113 -1128.52 GPRESSAVG: 3357000 764.105 27.8895 -45.2329 19.4016 261.457 37.3858 -13.9775 70.3842 -1139.79 TIMING: 3357000 CPU: 48138.3, 0.0230909/step Wall: 48138.3, 0.0230909/step, 25.028 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3357000 6346.3294 12290.3380 4970.6543 253.3419 -113438.9686 966.5452 2.0210 0.0000 35037.6689 -53572.0700 306.9783 -88609.7389 -53391.1618 307.3275 -12565.6373 -508.5589 455067.2478 -36.9183 -38.0776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3357000 WRITING COORDINATES TO DCD FILE AT STEP 3357000 WRITING COORDINATES TO RESTART FILE AT STEP 3357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3357000 FINISHED WRITING RESTART VELOCITIES SMD 3357100 -14.9336 -3.32958 -28.248 0 -0 19.1199 PRESSURE: 3357100 -11520 62.2666 -259.252 62.2666 -11683.2 -8.80293 -249.572 7.01093 -13014.8 GPRESSURE: 3357100 855.463 74.5557 -180.136 50.9501 701.066 15.5082 -25.1941 141.728 -692.617 PRESSAVG: 3357100 766.674 -150.372 -13.235 -150.372 365.027 50.7878 7.9804 53.2482 -1117.07 GPRESSAVG: 3357100 762.213 -155.946 -20.6495 -151.995 371.366 60.5173 11.2107 53.0665 -1101.85 ENERGY: 3357100 6386.1722 12131.8381 4996.9551 245.3052 -113693.2131 1300.2188 1.3129 0.0000 35093.8664 -53537.5444 307.4706 -88631.4108 -53353.7781 307.5032 -12072.6645 287.9708 454513.1656 4.8777 10.5773 SMD 3357200 -15.039 -3.29866 -28.5463 0 -0 122.384 PRESSURE: 3357200 -11400.3 0.922186 -419.724 0.922186 -11945.7 -45.9535 -414.048 -27.0921 -13536.4 GPRESSURE: 3357200 603.118 22.26 -214.653 43.7649 203.953 25.5411 -230.723 5.99814 -1555.87 PRESSAVG: 3357200 741.444 12.6097 -67.9688 12.6097 298.404 52.4463 -50.9231 57.8366 -1053.12 GPRESSAVG: 3357200 733.038 15.8255 -55.1358 11.2359 292.425 41.4257 -69.7478 59.7334 -1049.91 ENERGY: 3357200 6220.6877 12353.0452 4986.0760 257.5847 -113377.4467 1014.5128 1.6916 0.0000 35029.0902 -53514.7586 306.9031 -88543.8488 -53330.3836 307.2202 -12294.1173 -249.5995 455492.1419 -4.4225 -8.1497 SMD 3357300 -15.0155 -3.34815 -28.1532 0 0 -14.5205 PRESSURE: 3357300 -11068.8 -121.416 -439.382 -121.416 -12315.5 221.272 -432.109 243.289 -13266.4 GPRESSURE: 3357300 1102.26 40.4118 66.7219 -42.3836 68.2022 179.678 -141.309 211.007 -1189.2 PRESSAVG: 3357300 883.324 -105.05 -43.5571 -105.05 192.841 99.7882 -28.437 108.176 -1078.8 GPRESSAVG: 3357300 884.373 -97.2281 -52.8453 -109.261 194.666 102.846 -27.5456 103.405 -1085.48 ENERGY: 3357300 6356.1488 12213.8945 5022.2963 246.6816 -113569.0166 1036.3905 1.7049 0.0000 35158.4975 -53533.4024 308.0369 -88691.9000 -53353.3113 307.7101 -12216.9312 -6.2451 455143.0028 -0.8801 -2.1471 SMD 3357400 -15.462 -3.48246 -28.237 0 -0 14.2412 PRESSURE: 3357400 -10614.7 -301.859 -135.095 -301.859 -12296.8 370.324 -98.0289 369.274 -13022.1 GPRESSURE: 3357400 1299.47 -136.975 -22.6413 -145.493 106.299 370.654 102.771 259.844 -862.287 PRESSAVG: 3357400 744.608 -130.985 -42.4909 -130.985 349.272 138.23 -32.0296 158.831 -1146.6 GPRESSAVG: 3357400 750.336 -131.074 -34.2664 -125.347 340.708 146.571 -14.1353 159.399 -1140.68 ENERGY: 3357400 6345.2309 12159.8464 5026.3381 244.0435 -113586.5671 1215.1656 2.1885 0.0000 35148.0684 -53445.6857 307.9455 -88593.7541 -53256.4935 308.1722 -11977.8559 181.1616 455140.8879 -17.5721 -16.5458 SMD 3357500 -15.076 -3.45986 -27.914 0 0 -98.3236 PRESSURE: 3357500 -10701.9 -28.3433 -320.633 -28.3433 -11876.9 -180.333 -303.367 -159.266 -13362.7 GPRESSURE: 3357500 1262.34 -169.791 -168.82 -47.4067 306.212 25.1653 -70.2494 -54.7329 -986.344 PRESSAVG: 3357500 766.441 -91.4486 -127.318 -91.4486 333.094 47.8588 -84.8951 44.3469 -1156.58 GPRESSAVG: 3357500 772.772 -97.6084 -123.518 -88.5184 336.721 45.0001 -103.062 47.8973 -1160.1 ENERGY: 3357500 6227.4332 12260.5775 4948.9622 247.4452 -113615.1880 1118.4020 2.6893 0.0000 35288.3505 -53521.3281 309.1746 -88809.6786 -53333.3671 307.6301 -11980.5070 194.0681 454948.3666 -19.0133 -16.8687 SMD 3357600 -14.8864 -3.32434 -27.7336 0 0 -161.338 PRESSURE: 3357600 -11849.8 -535.802 90.3421 -535.802 -12004.8 198.043 107.31 217.054 -13684.5 GPRESSURE: 3357600 541.78 -548.599 212.123 -389.95 149.961 -13.0383 243.959 226.663 -1401.77 PRESSAVG: 3357600 872.74 -237.915 -3.61527 -237.915 310.972 -26.4824 14.1356 -4.60092 -1175.6 GPRESSAVG: 3357600 873.88 -241.186 -14.9704 -235.726 314.917 -29.4269 17.4558 -5.25511 -1176.97 ENERGY: 3357600 6246.2444 12384.7957 4999.1104 262.4834 -113458.0171 884.4335 2.5779 0.0000 35197.0092 -53481.3624 308.3743 -88678.3717 -53295.0814 308.1166 -12513.0399 -236.6764 456108.0027 2.7043 3.9438 SMD 3357700 -14.4863 -3.25592 -27.9535 0 0 -85.271 PRESSURE: 3357700 -11638.1 -161.069 -452.969 -161.069 -11851.8 64.1913 -441.782 80.6205 -13329.8 GPRESSURE: 3357700 1139.5 -159.756 -242.837 -102.929 496.028 -61.5689 -128.88 72.7662 -1008.99 PRESSAVG: 3357700 907.506 -250.701 -61.2083 -250.701 202.98 -131.835 -47.148 -116.223 -1084.98 GPRESSAVG: 3357700 905.573 -245.055 -63.4226 -256.808 206.077 -132.64 -34.784 -119.447 -1092.48 ENERGY: 3357700 6377.4716 12256.6011 5011.2052 251.6715 -113463.6553 1205.0256 2.1167 0.0000 34883.1180 -53476.4455 305.6242 -88359.5636 -53295.3799 307.5533 -12273.2366 208.8457 454571.0473 8.5027 6.3918 SMD 3357800 -14.5671 -3.14025 -28.1153 0 0 -29.4301 PRESSURE: 3357800 -11739.9 -397.025 -27.0922 -397.025 -11784.5 350.707 -16.4 358.911 -13600 GPRESSURE: 3357800 656.176 -270.519 107.256 -155.825 416.686 352.315 170.54 192.228 -1181.75 PRESSAVG: 3357800 879.149 -151.943 64.4431 -151.943 423.902 -57.1278 72.4118 -43.7092 -1230.37 GPRESSAVG: 3357800 868.767 -145.952 59.4531 -157.489 422.852 -44.1224 67.1638 -39.9635 -1226.09 ENERGY: 3357800 6345.8553 12356.4698 4932.4084 242.7082 -113537.6247 1152.3682 1.6899 0.0000 35045.0525 -53461.0724 307.0430 -88506.1249 -53276.6931 308.1454 -12374.7571 -36.2955 454523.9007 24.2278 21.8419 SMD 3357900 -14.6304 -3.21131 -28.2199 0 -0 6.57698 PRESSURE: 3357900 -11564.3 -319.085 156.461 -319.085 -12065.5 -59.0633 167.775 -44.2442 -14339.4 GPRESSURE: 3357900 574.76 -380.881 152.662 -172.742 251.999 -13.1503 189.835 74.4539 -1917.99 PRESSAVG: 3357900 797.818 -137.363 97.4674 -137.363 358.491 66.2498 107.424 82.2666 -1305.95 GPRESSAVG: 3357900 794.661 -136.29 92.9684 -127.847 355.043 48.9158 103.283 81.7617 -1306.7 ENERGY: 3357900 6359.1803 12212.9655 5044.0422 258.3888 -113557.8069 1222.4551 1.6198 0.0000 34982.5993 -53476.5558 306.4958 -88459.1551 -53295.1230 307.5885 -12656.4359 -363.7429 455187.7115 -49.8820 -52.3317 SMD 3358000 -14.7973 -3.59914 -28.0433 0 0 -55.1349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3358000 -11112.2 -258.866 37.0122 -258.866 -11471 -319.788 49.4924 -306.486 -13482.4 GPRESSURE: 3358000 958.944 -198.366 -5.89511 -48.6252 696.976 -171.329 107.199 -140.944 -1147.71 PRESSAVG: 3358000 834.104 -175.796 132.396 -175.796 392.7 37.4197 145.154 54.275 -1147.52 GPRESSAVG: 3358000 834.683 -179.521 138.829 -178.471 396.635 36.817 149.732 51.2066 -1144.47 TIMING: 3358000 CPU: 48161.3, 0.0230404/step Wall: 48161.3, 0.0230404/step, 24.9669 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3358000 6286.1315 12162.9036 5040.2526 260.1801 -113349.9084 1190.6800 1.6558 0.0000 34963.7192 -53444.3854 306.3304 -88408.1047 -53257.0737 307.2219 -12021.8650 169.4046 454757.7813 26.4283 28.9506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3358000 WRITING COORDINATES TO DCD FILE AT STEP 3358000 WRITING COORDINATES TO RESTART FILE AT STEP 3358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3358000 FINISHED WRITING RESTART VELOCITIES SMD 3358100 -14.9888 -3.26264 -28.2306 0 -0 9.57724 PRESSURE: 3358100 -11542.6 9.13555 452.376 9.13555 -11369.6 -241.615 464.303 -225.26 -13886.8 GPRESSURE: 3358100 720.022 106.224 221.71 -27.616 542.639 -175.515 442.402 -130.079 -1383.84 PRESSAVG: 3358100 795.809 -90.0365 122.346 -90.0365 486.523 -30.7648 133.28 -14.2169 -1367.88 GPRESSAVG: 3358100 804.857 -89.8565 120.17 -96.196 485.061 -25.927 131.14 -7.30167 -1367.87 ENERGY: 3358100 6377.6134 12214.6288 4948.1368 249.6234 -113266.5812 1041.9553 2.0489 0.0000 34921.8294 -53510.7452 305.9633 -88432.5745 -53336.4208 307.4521 -12266.3242 -40.3916 454525.5039 -28.5147 -25.9852 SMD 3358200 -14.5887 -3.2472 -27.7131 0 0 -170.528 PRESSURE: 3358200 -11514.5 -313.525 292.014 -313.525 -12361.7 84.8034 305.463 97.3141 -13340.6 GPRESSURE: 3358200 754.457 -87.9131 411.12 -141.471 153.313 -98.9906 200.644 -70.8914 -1181.22 PRESSAVG: 3358200 917.846 -149.881 81.8869 -149.881 378.643 -4.02585 95.2684 13.9271 -1203.65 GPRESSAVG: 3358200 917.596 -157.98 85.9382 -137.861 384.941 -0.425338 95.4901 9.64742 -1210.19 ENERGY: 3358200 6439.2455 12277.6452 4957.8993 243.1293 -113593.1438 1193.6784 1.5332 0.0000 34949.4641 -53530.5487 306.2055 -88480.0128 -53345.9144 307.5326 -12405.6126 -91.1488 454716.4771 30.9469 30.7810 SMD 3358300 -14.6118 -3.60429 -27.9803 0 0 -78.0438 PRESSURE: 3358300 -10737.2 -164.195 282.423 -164.195 -11901.3 225.396 305.419 234.377 -12537.8 GPRESSURE: 3358300 1339.33 105.853 164.511 -31.9515 622.608 11.4608 46.3848 -35.4182 -270.659 PRESSAVG: 3358300 883.136 -130.688 111.694 -130.688 238.142 47.1657 130.045 56.5394 -1151.23 GPRESSAVG: 3358300 878.63 -135.482 121.24 -133.957 231.034 38.1561 126.301 66.9916 -1146.43 ENERGY: 3358300 6319.2575 12241.1190 5011.1155 258.1112 -113376.5479 1186.7810 2.8535 0.0000 34897.0089 -53460.3013 305.7459 -88357.3102 -53277.7556 308.0962 -11725.4352 563.7583 455814.1491 -9.9842 -12.2547 SMD 3358400 -14.7884 -4.02149 -27.8995 0 0 -106.492 PRESSURE: 3358400 -11604.6 -379.487 490.126 -379.487 -12826.4 17.1948 506.442 17.0945 -13804.9 GPRESSURE: 3358400 710.833 -249.527 183.587 -65.8827 -374.247 54.2167 361.241 6.17671 -1540.23 PRESSAVG: 3358400 821.808 -181.086 153.421 -181.086 213.304 37.0307 173.699 41.4868 -1078.69 GPRESSAVG: 3358400 817.264 -178.724 145.864 -184.378 218.171 44.1645 180.461 28.9992 -1082.03 ENERGY: 3358400 6440.6490 12105.9237 4968.3107 242.9259 -113516.7153 1124.6364 1.9413 0.0000 35209.5938 -53422.7345 308.4846 -88632.3283 -53236.6163 307.3514 -12745.3074 -401.2162 456216.4937 -14.5255 -15.5324 SMD 3358500 -14.4532 -4.06248 -27.9592 0 0 -86.0935 PRESSURE: 3358500 -10732.6 -393.583 231.911 -393.583 -11987.8 19.5447 245.02 18.8598 -12781.2 GPRESSURE: 3358500 1128.89 -151.721 86.7813 -98.171 311.274 47.5635 -28.2869 188.205 -728.248 PRESSAVG: 3358500 775.733 -89.6296 70.6224 -89.6296 308.258 16.8295 88.2225 16.1361 -1056.72 GPRESSAVG: 3358500 783.307 -79.0562 72.7256 -91.9888 296.654 15.7329 88.6439 16.2718 -1053.1 ENERGY: 3358500 6343.2209 12272.9172 5023.4426 222.7332 -113690.8859 1377.6122 1.9565 0.0000 35118.4833 -53330.5201 307.6863 -88449.0034 -53139.1738 308.1311 -11833.8749 237.3058 456209.3002 9.0915 8.9521 SMD 3358600 -14.9548 -3.79627 -28.0831 0 0 -43.3771 PRESSURE: 3358600 -11347.8 -136.287 607.605 -136.287 -12035.1 63.154 619.404 73.1752 -13276.7 GPRESSURE: 3358600 764.715 -49.3705 388.729 40.2498 231.697 213.081 335.079 227.143 -1222.55 PRESSAVG: 3358600 863.365 -141.927 124.075 -141.927 220.376 46.4983 135.887 50.5299 -1171.41 GPRESSAVG: 3358600 854.964 -149.628 120.813 -136.996 229.306 42.5986 133.883 53.7137 -1174.79 ENERGY: 3358600 6372.7865 12282.0553 4953.7294 245.6288 -113846.0549 1381.6307 3.2366 0.0000 35290.1338 -53316.8538 309.1902 -88606.9876 -53130.6125 309.3684 -12219.8479 -75.3803 456175.7481 -29.2220 -30.1729 SMD 3358700 -14.8544 -3.59511 -28.0032 0 0 -71.484 PRESSURE: 3358700 -11366.6 -136.701 -135.824 -136.701 -12112.3 440.638 -126.161 448.854 -13871.4 GPRESSURE: 3358700 821.131 -111.32 -83.4754 58.152 316.021 315.892 -60.2285 222.204 -1433.98 PRESSAVG: 3358700 774.109 -143.795 98.8478 -143.795 339.582 12.2195 108.433 20.6028 -1111.18 GPRESSAVG: 3358700 787.11 -148.834 104.811 -142.014 339.794 11.7039 95.7191 14.2873 -1106.34 ENERGY: 3358700 6376.2551 12141.3382 4898.7728 261.9419 -113417.0087 1241.2198 1.6037 0.0000 35174.6719 -53321.2054 308.1786 -88495.8772 -53137.0119 309.1164 -12450.0813 -98.9440 455701.0082 0.8372 6.8529 SMD 3358800 -15.0097 -3.62286 -27.9201 0 0 -100.706 PRESSURE: 3358800 -11558.6 -338.354 141.031 -338.354 -11962.9 198.705 157.085 200.977 -13715.7 GPRESSURE: 3358800 483.433 -68.0295 249.929 -68.9464 162.129 165.379 -74.4707 71.0248 -1514.16 PRESSAVG: 3358800 745.724 -48.0812 50.2089 -48.0812 411.949 177.904 61.6712 184.797 -1104.11 GPRESSAVG: 3358800 744.52 -44.6725 48.1068 -44.7426 409.9 182.994 74.5501 180.887 -1108.9 ENERGY: 3358800 6325.8948 12374.4501 4936.4059 240.4480 -113040.2926 904.1205 2.4050 0.0000 34835.4233 -53421.1451 305.2063 -88256.5684 -53240.9747 307.8053 -12412.3931 -289.5339 455645.3280 17.8534 15.1720 SMD 3358900 -15.2231 -3.39648 -28.3563 0 -0 50.487 PRESSURE: 3358900 -11710.1 -87.6578 -46.8942 -87.6578 -12430 199.893 -36.2078 187.355 -13520.3 GPRESSURE: 3358900 754.898 54.6141 -129.578 18.1916 -168.756 140.185 -61.4851 93.6705 -1133.8 PRESSAVG: 3358900 761.67 -28.8986 65.3109 -28.8986 230.531 73.1289 84.082 62.0822 -1045.91 GPRESSAVG: 3358900 758.138 -21.3739 69.9823 -32.2775 230.197 68.3087 79.7044 67.8445 -1044.14 ENERGY: 3358900 6240.7403 12148.8760 4977.9742 271.7969 -113432.9081 1056.2703 2.6665 0.0000 35366.2948 -53368.2892 309.8575 -88734.5840 -53177.1585 308.3291 -12553.4818 -182.5510 455210.2486 -17.9044 -18.6001 SMD 3359000 -15.436 -3.79728 -28.2591 0 -0 16.35 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3359000 -11563.2 -431.913 277.606 -431.913 -11621.7 78.6893 294.605 71.0397 -13243.8 GPRESSURE: 3359000 1091.52 -253.63 -17.3993 -156.755 648.839 66.355 181.45 60.5137 -1144.72 PRESSAVG: 3359000 882.791 -89.792 65.2699 -89.792 371.381 75.0887 86.4235 56.2043 -1092.31 GPRESSAVG: 3359000 884.914 -93.6401 64.6889 -97.9075 367.7 80.1676 80.1135 61.341 -1090.02 TIMING: 3359000 CPU: 48184.4, 0.0230388/step Wall: 48184.4, 0.0230388/step, 24.9587 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3359000 6268.7614 12323.5219 4966.4553 262.1066 -113464.6830 1287.5222 2.0581 0.0000 34991.3154 -53362.9423 306.5721 -88354.2577 -53172.5723 308.2090 -12142.8938 198.5459 454773.4437 53.9535 54.1983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3359000 WRITING COORDINATES TO DCD FILE AT STEP 3359000 WRITING COORDINATES TO RESTART FILE AT STEP 3359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3359000 FINISHED WRITING RESTART VELOCITIES SMD 3359100 -15.3625 -3.68284 -28.4177 0 -0 71.1116 PRESSURE: 3359100 -11316.5 -185.088 46.4147 -185.088 -12376.5 259.782 56.7645 259.304 -13147.6 GPRESSURE: 3359100 947.424 -77.4101 -87.5152 29.0244 346.834 148.185 -25.0501 88.5548 -1209.6 PRESSAVG: 3359100 785.304 -172.668 85.9534 -172.668 248.593 112.329 97.746 106.996 -1026.34 GPRESSAVG: 3359100 784.112 -170.17 72.4449 -173.433 251.23 105.907 104.013 104.744 -1036.7 ENERGY: 3359100 6279.6107 12309.1856 4978.6020 244.0820 -113367.2875 1091.8728 1.0494 0.0000 35188.0951 -53274.7900 308.2962 -88462.8851 -53089.1545 308.0516 -12280.1743 28.2182 454355.1810 2.5186 -0.4519 SMD 3359200 -15.4995 -3.3378 -28.3145 0 -0 34.9193 PRESSURE: 3359200 -10818.8 223.026 -66.9501 223.026 -12218 385.159 -0.899336 338.851 -13050.8 GPRESSURE: 3359200 1232.55 148.839 -28.0477 114.769 127.499 235.158 -34.3107 135.883 -810.47 PRESSAVG: 3359200 883.772 -72.4485 68.4228 -72.4485 187.609 152.068 91.4645 144.613 -1032.74 GPRESSAVG: 3359200 875.047 -71.6187 79.2129 -69.1932 190.252 159.042 91.0722 144.005 -1030.63 ENERGY: 3359200 6353.0973 12203.5322 4962.2578 242.8132 -113468.0929 1195.3794 1.8656 0.0000 35271.0841 -53238.0632 309.0233 -88509.1474 -53053.8527 309.2550 -12029.2115 183.1942 454802.4538 12.8806 11.5570 LDB: ============= START OF LOAD BALANCING ============== 48196.6 LDB: ============== END OF LOAD BALANCING =============== 48196.6 SMD 3359300 -15.4367 -3.76404 -28.3701 0 -0 53.8667 PRESSURE: 3359300 -11096.1 206.036 152.773 206.036 -11847.6 168.156 167.97 186.318 -13354.5 GPRESSURE: 3359300 1003.45 -0.91086 158.031 -86.2881 313.26 107.208 187.58 130.654 -1149.22 PRESSAVG: 3359300 869.485 -54.6343 -10.2229 -54.6343 171.814 91.0379 17.6217 93.46 -1047.63 GPRESSAVG: 3359300 878.913 -52.8237 -8.86049 -51.8213 163.76 85.6099 22.6511 98.114 -1040.37 ENERGY: 3359300 6455.8013 12201.7343 4964.0697 267.7563 -113284.2224 1232.2127 2.6331 0.0000 34914.2971 -53245.7178 305.8974 -88160.0148 -53064.2662 309.0723 -12099.3921 55.8298 454873.9494 -2.1118 0.7691 LDB: ============= START OF LOAD BALANCING ============== 48198.9 LDB: TIME 48198.9 LOAD: AVG 1.51229 MAX 1.54143 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23026 LDB: TIME 48198.9 LOAD: AVG 1.51229 MAX 1.54143 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23026 LDB: ============== END OF LOAD BALANCING =============== 48198.9 SMD 3359400 -15.4798 -3.64675 -27.8508 0 0 -126.869 PRESSURE: 3359400 -11093 -260.693 -138.339 -260.693 -11730.8 -57.578 -118.852 -37.3806 -13182.2 GPRESSURE: 3359400 896.279 -261.798 -160.155 -131.027 184.833 -9.26127 113.416 40.8043 -1082.07 PRESSAVG: 3359400 740.363 -83.9604 48.0951 -83.9604 169.203 90.492 75.5229 97.1155 -1038.58 GPRESSAVG: 3359400 735.087 -86.6185 48.9302 -76.0907 179.191 97.3983 75.8445 93.215 -1038.23 ENERGY: 3359400 6351.5140 12271.9469 4961.5478 271.9871 -113426.6891 1139.4322 3.0043 0.0000 35145.7059 -53281.5509 307.9248 -88427.2567 -53100.0004 308.4482 -12002.0257 -0.3196 455009.8667 -43.0053 -41.3170 SMD 3359500 -15.291 -3.7093 -28.3813 0 -0 57.0788 PRESSURE: 3359500 -11369.4 281.53 19.4524 281.53 -12044.4 148.743 36.1784 158.197 -13161.6 GPRESSURE: 3359500 757.079 9.39414 89.0979 48.0513 285.256 61.5191 94.178 94.8953 -856.595 PRESSAVG: 3359500 715.946 -139.976 57.0526 -139.976 242.271 124.273 76.4373 137.247 -1010.63 GPRESSAVG: 3359500 725.353 -136.843 49.6523 -148.74 239.059 114.769 83.0583 142.614 -1007.39 ENERGY: 3359500 6273.0958 12313.0772 4947.7977 246.3139 -113522.8455 1173.1720 1.9170 0.0000 35292.9059 -53274.5660 309.2145 -88567.4719 -53083.7883 308.6305 -12191.8135 61.9135 454806.6664 -17.4710 -14.3252 SMD 3359600 -15.4617 -3.54384 -28.0619 0 0 -54.2336 PRESSURE: 3359600 -11626.5 154.236 42.7257 154.236 -12257.5 -37.6902 65.5026 -39.446 -12932.8 GPRESSURE: 3359600 629.334 -29.5733 243.808 -121.328 133.466 148.883 80.2165 13.0198 -698.15 PRESSAVG: 3359600 795.675 -45.8278 32.8148 -45.8278 331.638 65.0808 59.7143 59.3465 -1112.2 GPRESSAVG: 3359600 791.494 -59.4449 32.6701 -45.9908 337.229 64.4511 49.0296 61.6096 -1114.01 ENERGY: 3359600 6350.9255 12237.1846 4940.0677 233.0550 -113068.8329 1006.0449 1.5944 0.0000 35034.9829 -53264.9779 306.9547 -88299.9608 -53080.1495 308.6736 -12272.2505 21.5502 455405.8845 5.0390 4.9033 SMD 3359700 -15.4315 -3.7307 -28.6479 0 -0 148.997 PRESSURE: 3359700 -11375.1 -522.502 398.567 -522.502 -11945.1 28.7421 408.84 42.5311 -13496 GPRESSURE: 3359700 705.43 -230.952 387.884 -301.125 200.831 93.7381 345.418 49.9292 -1431.71 PRESSAVG: 3359700 824.755 -70.6168 140.061 -70.6168 394.026 0.765306 156.507 7.90856 -1126.02 GPRESSAVG: 3359700 822.931 -57.5596 144.995 -70.3725 385.53 12.9748 153.068 -0.859106 -1123.2 ENERGY: 3359700 6401.7648 12090.8219 4941.8044 232.7892 -113073.8100 1032.8222 2.4858 0.0000 35172.1065 -53199.2153 308.1561 -88371.3217 -53011.4282 307.8572 -12272.0799 -175.1487 455191.6823 30.9219 28.4212 SMD 3359800 -15.6367 -3.59358 -28.2066 0 0 -4.65009 PRESSURE: 3359800 -11436.7 -126.677 19.2831 -126.677 -11658.1 93.7223 65.8532 61.4705 -13918.9 GPRESSURE: 3359800 757.373 -129.862 46.2057 -140.684 390.92 2.96508 157.059 78.6888 -1710.97 PRESSAVG: 3359800 754.461 -44.4125 166.464 -44.4125 404.356 20.4898 186.206 20.7609 -1116.63 GPRESSAVG: 3359800 751.685 -30.6446 170.616 -46.464 404.382 4.95365 180.813 29.6183 -1125.14 ENERGY: 3359800 6385.3087 12276.0109 4952.4316 257.2318 -113195.6740 941.3199 3.1174 0.0000 35153.6608 -53226.5929 307.9945 -88380.2537 -53046.8236 309.4422 -12337.9008 -187.5586 453834.3103 14.0618 10.3086 SMD 3359900 -15.3579 -3.63229 -28.4892 0 -0 93.1633 PRESSURE: 3359900 -11484 -171.46 115.594 -171.46 -12115.2 -331.545 125.41 -331.748 -13555 GPRESSURE: 3359900 496.63 -187.289 256.447 -446.492 61.1384 -130.484 267.394 -85.2857 -1422.06 PRESSAVG: 3359900 733.391 -42.3588 108.147 -42.3588 387.372 93.052 125.507 91.7796 -1147.89 GPRESSAVG: 3359900 729.76 -62.4213 101.117 -48.0538 387.508 104.541 140.285 82.8151 -1143.65 ENERGY: 3359900 6318.7619 12197.9997 5027.2742 232.3155 -112888.2722 772.8664 1.9887 0.0000 35009.3599 -53327.7058 306.7302 -88337.0658 -53142.5443 308.7701 -12384.7453 -288.0985 453991.5652 -9.0435 -8.7941 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3360000 -15.2111 -3.39568 -28.6363 0 -0 143.938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3360000 -11223.7 -436.962 236.686 -436.962 -11158.1 77.0936 256.666 72.8977 -12774.3 GPRESSURE: 3360000 1176.33 -107.817 276.146 -365.853 827.331 -35.5649 273.146 -88.5115 -501.838 PRESSAVG: 3360000 743.689 -94.434 250.505 -94.434 397.219 -21.9059 271.907 -31.8691 -1128.1 GPRESSAVG: 3360000 748.939 -95.0832 253.269 -93.8754 397.76 -25.5947 264.972 -29.6308 -1131.59 TIMING: 3360000 CPU: 48207.6, 0.0231956/step Wall: 48207.6, 0.0231956/step, 25.1221 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360000 6228.2660 12141.9861 5013.8090 243.7741 -113414.9593 1274.8837 2.4681 0.0000 35111.1683 -53398.6041 307.6222 -88509.7725 -53217.5421 307.6517 -11718.6807 500.6090 453509.7180 4.2686 5.0346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3360000 WRITING COORDINATES TO DCD FILE AT STEP 3360000 WRITING COORDINATES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART VELOCITIES SMD 3360100 -15.2321 -3.76144 -28.3953 0 -0 59.8585 PRESSURE: 3360100 -11894.7 -316.123 32.9431 -316.123 -11900.4 159.353 51.0391 154.761 -13326.7 GPRESSURE: 3360100 457.686 -204.26 134.581 -287.635 245.482 -21.5123 77.7722 147.182 -1181.52 PRESSAVG: 3360100 717.602 -109.583 148.405 -109.583 346.848 -131.952 177.753 -151.145 -1008.35 GPRESSAVG: 3360100 720.424 -108.289 155.903 -92.1606 345.076 -132.184 174.184 -155.312 -1007.45 ENERGY: 3360100 6326.8652 12310.9615 5026.7026 253.3443 -113641.1051 1207.7141 3.1753 0.0000 35184.3919 -53327.9502 308.2638 -88512.3421 -53138.6091 309.0903 -12373.9481 -159.4499 454181.3742 18.6997 19.3508 SMD 3360200 -15.4256 -4.14359 -28.1999 0 0 -8.36542 PRESSURE: 3360200 -11379.7 -379.948 -102.36 -379.948 -11546.3 -31.643 -88.6988 -29.5959 -13007.8 GPRESSURE: 3360200 918.814 -266.819 11.0064 -348.769 641.08 -116.769 -351.844 -148.324 -793.319 PRESSAVG: 3360200 773.259 -145.309 62.6442 -145.309 424.029 -73.3267 78.6129 -74.4662 -1169.5 GPRESSAVG: 3360200 773.598 -149.381 50.0911 -147.984 422.549 -81.5302 89.8595 -71.0826 -1166.6 ENERGY: 3360200 6280.3192 12216.6131 4978.6181 244.1818 -113550.6603 1221.0329 1.5532 0.0000 35397.2619 -53211.0803 310.1288 -88608.3422 -53026.5778 309.4150 -11977.9510 255.5249 454323.7309 9.2629 9.8488 SMD 3360300 -15.6694 -3.99868 -28.0721 0 0 -53.1266 PRESSURE: 3360300 -10601.7 -111.607 139.471 -111.607 -11544.8 289.401 152.797 301.242 -13106.8 GPRESSURE: 3360300 1385.08 77.176 155.911 78.0702 731.72 16.8333 150.512 -41.9439 -1064.67 PRESSAVG: 3360300 822.482 -30.8682 82.2428 -30.8682 343.353 -14.2815 96.2113 -7.26976 -1141.17 GPRESSAVG: 3360300 808.676 -24.9266 82.842 -41.0339 354.375 -10.6919 90.3247 3.6047 -1138.8 ENERGY: 3360300 6297.8841 12405.7043 4966.3347 229.2206 -113426.2539 1177.1965 1.2936 0.0000 35143.0218 -53205.5983 307.9013 -88348.6200 -53013.0458 308.5461 -11751.1081 350.7106 454811.7033 8.2220 8.0825 SMD 3360400 -15.5776 -3.7334 -28.182 0 0 -15.2893 PRESSURE: 3360400 -11687.1 -369.2 410.056 -369.2 -11376 221.233 425.978 235.605 -13011.4 GPRESSURE: 3360400 572.976 -383.721 496.257 -218.115 582.526 -34.0086 114.521 -64.8874 -934.916 PRESSAVG: 3360400 638.75 -33.6467 147.542 -33.6467 378.94 -44.4514 164.674 -31.3185 -1115.15 GPRESSAVG: 3360400 638.214 -39.0869 152.454 -37.0837 367.711 -51.2773 156.829 -40.4642 -1115.13 ENERGY: 3360400 6303.2906 12286.7931 4985.7205 230.2051 -113231.3717 952.0227 2.0460 0.0000 35327.1145 -53144.1792 309.5142 -88471.2937 -52956.4600 309.7802 -12024.8237 73.5288 454898.4636 -32.4881 -36.4024 SMD 3360500 -15.4409 -3.30281 -28.103 0 0 -43.069 PRESSURE: 3360500 -11288.4 -257.889 83.3817 -257.889 -11503.3 -80.0408 111.831 -104.58 -13354.2 GPRESSURE: 3360500 776.452 -109.951 -61.4472 -205.141 623.462 73.9017 -113.011 45.3773 -1325.74 PRESSAVG: 3360500 717.651 -70.4104 65.2107 -70.4104 385.248 49.2885 101.787 25.1509 -1144.05 GPRESSAVG: 3360500 725.959 -62.9565 59.8214 -72.4639 391.3 57.6699 101.254 21.7302 -1139.35 ENERGY: 3360500 6347.8552 12230.3872 5052.3102 249.6860 -113514.6562 1286.0056 1.2307 0.0000 35150.5596 -53196.6217 307.9673 -88347.1812 -53007.8530 309.3335 -12048.6524 24.7247 454258.7645 -13.7160 -7.3639 SMD 3360600 -15.5444 -3.53204 -27.9387 0 0 -100.507 PRESSURE: 3360600 -11762.2 -226.885 449.645 -226.885 -11908.8 84.4227 454.603 80.6935 -13608 GPRESSURE: 3360600 359.204 -62.621 445.386 -180.992 524.636 -19.6526 208.694 81.3454 -1253.11 PRESSAVG: 3360600 690.866 -78.5828 224.321 -78.5828 296.677 -9.46581 229.883 -12.4085 -969.936 GPRESSAVG: 3360600 682.076 -87.8497 227.91 -76.1007 295.748 -16.151 233.138 -7.13733 -976.158 ENERGY: 3360600 6391.6781 12165.6747 4965.3458 265.6073 -113472.7365 1187.7124 0.3866 0.0000 35285.0417 -53211.2899 309.1456 -88496.3317 -53031.8373 308.8993 -12426.3063 -123.0884 454640.1272 5.8690 0.5555 SMD 3360700 -15.0507 -3.3332 -28.1506 0 0 -27.253 PRESSURE: 3360700 -10685.7 -162.809 356.272 -162.809 -11962.5 69.0247 363.915 76.8286 -13420.2 GPRESSURE: 3360700 1230.07 -66.5995 185.545 -161.204 390.2 142.768 -96.5393 150.876 -891.141 PRESSAVG: 3360700 637.396 -153.32 242.573 -153.32 404.21 -3.9414 256.163 -11.2606 -1022.99 GPRESSAVG: 3360700 646.779 -154.804 241.3 -145.779 397.799 1.23216 253.6 -21.8925 -1022.76 ENERGY: 3360700 6240.2704 12341.5824 4975.8115 253.4541 -113262.6854 1123.1895 0.7172 0.0000 35048.7246 -53278.9358 307.0751 -88327.6603 -53087.5188 309.2670 -12022.8095 243.0434 454586.7102 6.2059 7.2711 SMD 3360800 -15.385 -3.35253 -28.2249 0 0 -1.76829 PRESSURE: 3360800 -11113.5 134.321 296.568 134.321 -11957.5 327.733 303.552 325.683 -13482.9 GPRESSURE: 3360800 638.606 116.746 111.306 209.997 336.584 244.457 182.506 345.189 -1177.62 PRESSAVG: 3360800 747.485 -70.4517 225.328 -70.4517 374.772 44.3819 233.99 48.625 -1094.05 GPRESSAVG: 3360800 742.269 -67.0961 227.064 -77.6062 376.419 37.8905 235.689 58.9264 -1092.14 ENERGY: 3360800 6320.3102 12227.3797 4992.9886 247.4573 -113398.1505 1121.4928 0.6489 0.0000 35270.1799 -53217.6932 309.0154 -88487.8730 -53029.4825 309.0773 -12184.6300 -67.4759 454220.7032 9.4032 8.8486 SMD 3360900 -15.4484 -3.51431 -28.3508 0 -0 41.6129 PRESSURE: 3360900 -11547.3 357.237 227.777 357.237 -12246.2 -256.719 228.098 -259.953 -12994 GPRESSURE: 3360900 485.946 367.698 90.0153 327.206 -84.4696 -265.882 8.25037 -81.519 -1321.41 PRESSAVG: 3360900 638.369 31.2708 136.309 31.2708 357.442 17.0548 147.038 4.92568 -1034.44 GPRESSAVG: 3360900 647.861 32.303 138.093 27.3942 355.024 22.6938 152.029 12.5757 -1042.11 ENERGY: 3360900 6320.4178 12149.4958 5016.6706 246.5726 -113252.1184 1054.9416 0.8155 0.0000 35253.9044 -53209.3000 308.8728 -88463.2044 -53025.9914 308.7376 -12262.4816 -306.6445 455888.7202 -12.8779 -13.0761 SMD 3361000 -15.4708 -3.41901 -28.0767 0 0 -53.9372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3361000 -11330.5 -7.31954 342.045 -7.31954 -11526.9 -51.2805 352.17 -50.0686 -12680.5 GPRESSURE: 3361000 788.546 10.9342 265.964 45.9709 365.014 109.41 42.7048 -216.866 -756.367 PRESSAVG: 3361000 645.469 -16.4864 113.414 -16.4864 377.862 -60.6486 120.148 -64.8588 -1021.61 GPRESSAVG: 3361000 645.103 -8.01096 119.217 -15.3593 385.355 -58.0917 108.888 -79.0225 -1014.28 TIMING: 3361000 CPU: 48230.5, 0.0229942/step Wall: 48230.5, 0.0229942/step, 24.8976 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3361000 6249.3377 12316.4542 5002.4625 253.3552 -113269.8754 1210.2604 0.7672 0.0000 35050.4167 -53186.8215 307.0900 -88237.2382 -52998.9492 308.8057 -11845.9713 132.3978 455694.8690 0.5748 5.3936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3361000 WRITING COORDINATES TO DCD FILE AT STEP 3361000 WRITING COORDINATES TO RESTART FILE AT STEP 3361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3361000 FINISHED WRITING RESTART VELOCITIES SMD 3361100 -15.2913 -3.76339 -28.1265 0 0 -36.9998 PRESSURE: 3361100 -11402.7 391.137 105.967 391.137 -12085.2 136.368 107.213 145.184 -13716 GPRESSURE: 3361100 743.882 125.566 231.713 27.8441 194.379 327.632 27.1126 167.137 -1340.09 PRESSAVG: 3361100 587.742 -71.1039 65.667 -71.1039 424.492 -46.7315 71.1923 -40.4141 -1038.11 GPRESSAVG: 3361100 584.142 -70.7065 60.2324 -62.8861 425.523 -46.1708 81.7647 -30.8747 -1033.55 ENERGY: 3361100 6341.0086 12269.3950 4932.2892 231.3916 -113297.4212 1062.5768 0.5065 0.0000 35327.2283 -53133.0251 309.5152 -88460.2534 -52948.1341 309.0373 -12401.3169 -133.9436 455490.1789 -8.6249 -7.9604 SMD 3361200 -15.2585 -3.69843 -28.2975 0 -0 22.0631 PRESSURE: 3361200 -11519.9 73.2455 140.669 73.2455 -11706.6 73.5177 138.99 90.0946 -13502 GPRESSURE: 3361200 720.93 -136.093 205.795 -185.525 414.33 13.8787 193.233 68.97 -1061.78 PRESSAVG: 3361200 720.046 -16.1491 91.6808 -16.1491 534.222 53.7614 93.1572 69.5001 -1219.6 GPRESSAVG: 3361200 723.087 -23.5905 76.9555 -15.5851 529.827 46.6047 95.2329 59.5328 -1228.94 ENERGY: 3361200 6359.4802 12395.6077 5042.1487 248.0733 -113699.9555 1372.1904 1.4861 0.0000 35190.2473 -53090.7218 308.3151 -88280.9691 -52907.2729 309.3974 -12242.8322 24.4944 454697.7131 11.5578 7.9904 SMD 3361300 -14.9928 -3.67505 -28.0344 0 0 -69.6889 PRESSURE: 3361300 -11619.4 241.708 218.039 241.708 -12047.3 22.363 208.632 41.0936 -13398.7 GPRESSURE: 3361300 830.694 96.7268 192.038 180.637 545.709 -283.831 301.646 10.1037 -1065.71 PRESSAVG: 3361300 685.87 41.5742 166.265 41.5742 545.618 22.5357 160.436 43.5724 -1191.22 GPRESSAVG: 3361300 682.796 35.5246 176.706 32.6099 550.943 33.0394 155.148 42.4852 -1195.57 ENERGY: 3361300 6369.0198 12311.8294 5035.8278 243.3326 -113369.8356 1096.6933 2.3884 0.0000 35222.9564 -53087.7880 308.6016 -88310.7443 -52909.7751 309.7624 -12355.1039 103.5636 454474.0966 13.4234 12.7246 SMD 3361400 -15.3508 -3.55705 -28.1045 0 0 -45.6925 PRESSURE: 3361400 -12222.2 -204.9 145.16 -204.9 -12160 379.667 143.191 380.78 -13242.5 GPRESSURE: 3361400 357.68 -8.75526 144.391 -150.768 278.531 303.731 245.144 141.094 -1140.67 PRESSAVG: 3361400 799.323 -74.277 153.53 -74.277 302.357 79.536 147.737 86.7098 -1123.57 GPRESSAVG: 3361400 791.983 -61.3678 160.741 -69.4644 304.164 72.5014 144.088 88.8019 -1124 ENERGY: 3361400 6417.8044 12192.2260 4951.7276 236.8986 -113299.5937 1121.8842 0.5667 0.0000 35282.7118 -53095.7746 309.1252 -88378.4863 -52912.8028 310.0053 -12541.5527 -168.1522 454457.6680 -7.2980 -9.2856 SMD 3361500 -15.2256 -3.30707 -27.8769 0 0 -125.086 PRESSURE: 3361500 -11854.4 -57.0682 -31.4651 -57.0682 -12017.4 82.3108 -26.7043 81.8554 -13435 GPRESSURE: 3361500 371.634 155.633 54.3843 -42.9262 297.962 17.0209 -48.3361 -27.7918 -1461.5 PRESSAVG: 3361500 607.334 -138.761 65.6755 -138.761 423.943 38.7389 64.9502 38.4841 -1017.55 GPRESSAVG: 3361500 614.393 -145.448 63.9945 -131.37 415.368 32.2326 77.3966 51.784 -1014.35 ENERGY: 3361500 6435.4577 12368.4022 4977.9998 243.7287 -113323.3098 1070.2338 1.5536 0.0000 35246.4545 -52979.4795 308.8075 -88225.9340 -52789.6472 309.8392 -12435.6151 -263.9673 455021.7673 4.5752 5.1376 SMD 3361600 -15.1745 -3.34574 -28.2253 0 0 -4.40995 PRESSURE: 3361600 -10808.1 14.7888 187.673 14.7888 -11829.6 30.1683 192.846 22.9989 -13156.4 GPRESSURE: 3361600 1453.41 104.097 121.552 155.019 685.491 -66.1662 20.8251 -23.9537 -974.43 PRESSAVG: 3361600 772.502 20.7825 24.1837 20.7825 351.777 191.304 32.5207 182.513 -1070.94 GPRESSAVG: 3361600 771.942 23.3376 22.9791 9.59486 352.673 207.812 11.6773 169.711 -1067.29 ENERGY: 3361600 6200.7807 12311.3517 5058.1480 232.9551 -113437.9876 1209.4619 1.2344 0.0000 35458.4436 -52965.6122 310.6648 -88424.0559 -52772.9274 309.5442 -11931.3819 388.1563 454506.8403 17.7784 19.1097 SMD 3361700 -15.1681 -3.14386 -27.8332 0 0 -140.988 PRESSURE: 3361700 -11810.8 229.032 303.406 229.032 -12107.7 193.333 330.468 164.59 -12891.3 GPRESSURE: 3361700 340.611 47.6923 485.847 185.218 50.3733 142.824 269.501 40.4083 -988.948 PRESSAVG: 3361700 652.564 11.5743 48.4854 11.5743 295.573 24.742 60.1987 17.9726 -974.641 GPRESSAVG: 3361700 647.119 10.6403 47.6568 10.3312 294.822 24.831 74.5355 29.791 -980.242 ENERGY: 3361700 6315.0905 12320.4979 4995.5470 250.9840 -113193.4246 998.4091 0.6915 0.0000 35384.6402 -52927.5643 310.0182 -88312.2046 -52736.3108 309.9530 -12269.9656 -199.3212 455473.0651 -8.8345 -12.7669 SMD 3361800 -15.3124 -3.49151 -28.1185 0 0 -42.2155 PRESSURE: 3361800 -11070.6 90.6991 31.3757 90.6991 -11889.6 -29.6358 42.1499 -36.489 -12728.9 GPRESSURE: 3361800 1046.29 -26.788 23.7114 15.089 314.057 -120.668 151.12 -42.3871 -662.291 PRESSAVG: 3361800 723.096 5.49561 75.3131 5.49561 219.85 82.3541 112.501 44.0643 -954.594 GPRESSAVG: 3361800 725.797 5.66808 70.5057 5.47442 217.192 76.236 112.01 30.154 -949.104 ENERGY: 3361800 6228.0488 12216.6311 4984.6424 241.9986 -113392.7992 1124.0104 1.2212 0.0000 35706.4270 -52889.8196 312.8375 -88596.2466 -52695.7334 310.3569 -11896.3394 232.6842 454266.7892 -3.8826 -2.0383 SMD 3361900 -15.4645 -3.4925 -27.8055 0 0 -151.305 PRESSURE: 3361900 -11443.7 -477.089 165.19 -477.089 -11841.9 -36.1982 177.559 -47.235 -12916.5 GPRESSURE: 3361900 581.112 -263.283 201.173 -254.536 313.814 69.8786 122.409 -110.759 -740.783 PRESSAVG: 3361900 823.994 -113.588 -16.8932 -113.588 176.933 16.2826 -6.0295 7.76223 -1069.83 GPRESSAVG: 3361900 825.691 -116.321 -11.2158 -117.651 187.161 18.2071 -8.27028 8.98155 -1070.28 ENERGY: 3361900 6349.4227 12510.8553 4977.4236 244.3516 -113006.2982 971.0954 1.6495 0.0000 35120.8130 -52830.6870 307.7067 -87951.5000 -52635.6693 310.1978 -12067.3754 51.3811 455499.3619 -22.9684 -19.1414 SMD 3362000 -15.3202 -3.42946 -28.338 0 -0 33.3339 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3362000 -11819.6 -116.618 -363.797 -116.618 -12450.8 -198.525 -351.628 -198.322 -13213.2 GPRESSURE: 3362000 389.563 -68.0293 -304.138 45.9587 70.7742 19.0439 -212.991 -50.5922 -1265.96 PRESSAVG: 3362000 772.512 -26.7119 -75.2456 -26.7119 300.622 -90.7374 -61.8231 -96.7087 -1018.55 GPRESSAVG: 3362000 772.793 -18.9757 -80.4503 -16.0009 304.647 -94.3581 -50.8648 -93.0367 -1025.17 TIMING: 3362000 CPU: 48253.6, 0.0230745/step Wall: 48253.6, 0.0230745/step, 24.9781 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3362000 6375.7830 12333.6855 4981.3675 240.4774 -113545.1929 1108.1817 1.2271 0.0000 35534.6624 -52969.8083 311.3326 -88504.4707 -52788.5609 310.7673 -12494.5273 -268.5424 455754.0727 18.1956 17.4246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3362000 WRITING COORDINATES TO DCD FILE AT STEP 3362000 WRITING COORDINATES TO RESTART FILE AT STEP 3362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3362000 FINISHED WRITING RESTART VELOCITIES SMD 3362100 -15.471 -3.46041 -28.3665 0 -0 42.8986 PRESSURE: 3362100 -12081.3 352.97 -28.2621 352.97 -12619.1 -265.206 -7.87705 -271.225 -13406.3 GPRESSURE: 3362100 325.887 346.81 102.231 220.12 -5.98464 -227.812 53.4093 -61.2699 -1134.62 PRESSAVG: 3362100 750.791 3.05037 -124.892 3.05037 346.329 -48.1559 -98.4574 -59.547 -1055.23 GPRESSAVG: 3362100 760.683 2.80784 -116.649 9.61473 331.426 -39.158 -109.557 -68.1566 -1053 ENERGY: 3362100 6406.1499 12139.3025 4989.8729 248.1995 -113510.0922 1247.9894 1.7739 0.0000 35452.8707 -53023.9333 310.6160 -88476.8040 -52836.5653 309.8316 -12702.2478 -271.5721 455970.4313 13.9648 13.0380 SMD 3362200 -15.1425 -3.63801 -28.1849 0 0 -20.5392 PRESSURE: 3362200 -11679.2 -56.8949 -187.847 -56.8949 -11889.8 -173.853 -181.408 -183.198 -13493.9 GPRESSURE: 3362200 594.955 -102.142 -264.065 -150.599 353.778 -192.638 -47.5957 63.381 -1029.24 PRESSAVG: 3362200 745.863 -9.99656 -123.528 -9.99656 326.399 -105.159 -112.317 -108.682 -1106.77 GPRESSAVG: 3362200 741.135 -14.2471 -134.91 -15.8454 324.613 -117.394 -109.891 -97.7867 -1095.6 ENERGY: 3362200 6319.6971 12330.8254 5015.4780 270.7153 -113849.6590 1443.4912 1.7919 0.0000 35377.5814 -53090.0788 309.9564 -88467.6602 -52904.5426 310.1896 -12354.3014 -26.8344 454859.5071 -11.5028 -9.9496 SMD 3362300 -14.7185 -3.42827 -27.6246 0 0 -215.536 PRESSURE: 3362300 -11015.9 -186.204 -96.6443 -186.204 -11919.8 -215.809 -99.1876 -227.667 -13553.2 GPRESSURE: 3362300 1028.26 -268.533 40.5309 -37.4988 252.356 -195.173 -157.572 -91.0092 -1383.97 PRESSAVG: 3362300 766.887 -71.4329 -144.357 -71.4329 355.976 9.07216 -141.584 0.138948 -1176.03 GPRESSAVG: 3362300 752.453 -67.526 -137.532 -73.1066 361.525 11.9746 -141.386 -2.30289 -1180.31 ENERGY: 3362300 6351.1177 12324.9391 5010.8795 266.9929 -114020.3915 1495.0911 2.3968 0.0000 35458.8135 -53110.1608 310.6681 -88568.9744 -52924.6224 310.2117 -12162.9723 -34.4517 454920.1692 -17.7206 -22.1112 SMD 3362400 -14.6033 -3.78882 -27.9511 0 0 -102.464 PRESSURE: 3362400 -11399.5 -6.23463 274.779 -6.23463 -11658.6 -414.439 278.622 -426.985 -13362 GPRESSURE: 3362400 720.158 -45.7887 85.0051 45.6015 577.54 -145.692 267.027 -321.617 -1218.81 PRESSAVG: 3362400 776.374 19.4806 -39.0128 19.4806 369.14 -98.143 -38.4156 -113.489 -1120.04 GPRESSAVG: 3362400 787.441 14.174 -43.275 21.7667 369.612 -101.421 -24.3446 -117.016 -1124.95 ENERGY: 3362400 6382.7018 12233.4186 5010.4586 254.3034 -113505.6698 1127.9800 0.7173 0.0000 35356.8021 -53139.2880 309.7743 -88496.0901 -52955.8345 310.2496 -12140.0275 26.2969 454867.3744 8.4906 10.7020 SMD 3362500 -14.4577 -3.79748 -27.7774 0 0 -163.127 PRESSURE: 3362500 -10731.4 -192.49 -0.55476 -192.49 -10978.2 -109.974 7.82486 -116.202 -13162.5 GPRESSURE: 3362500 1220.5 -144.639 189.534 -70.7164 816.3 -27.2855 185.171 -82.1001 -1012.64 PRESSAVG: 3362500 811.398 -24.4943 -70.3538 -24.4943 401.142 -118.462 -61.8136 -129.751 -1154 GPRESSAVG: 3362500 810.977 -32.3822 -73.0707 -20.4926 405.663 -110.447 -71.1478 -124.307 -1150.92 ENERGY: 3362500 6371.1415 12375.0340 4980.8546 266.0018 -113614.3908 1316.9936 0.8199 0.0000 35154.9643 -53148.5811 308.0059 -88303.5454 -52959.8948 310.2011 -11624.0317 341.3863 454922.8039 19.5145 21.9050 SMD 3362600 -14.3829 -3.78666 -28.1493 0 0 -34.2973 PRESSURE: 3362600 -11312.8 159.632 -395.359 159.632 -11183.7 -18.2857 -398.212 -16.9084 -12824.4 GPRESSURE: 3362600 787.337 11.5151 -234.339 156.794 771.528 81.1816 -187.403 -82.2601 -408.948 PRESSAVG: 3362600 651.765 1.07789 55.3564 1.07789 387.84 62.2729 60.3648 61.2634 -1121.8 GPRESSAVG: 3362600 651.336 4.68981 58.4886 3.27521 392.662 62.4333 61.3921 54.5126 -1115.4 ENERGY: 3362600 6369.5671 12384.6946 4996.5847 238.3537 -113567.4903 1382.9714 0.8742 0.0000 35012.2090 -53182.2358 306.7552 -88194.4448 -53006.5913 309.0885 -11773.6373 383.3056 454909.6026 -27.3967 -23.8019 SMD 3362700 -14.4453 -3.89473 -28.2288 0 0 -7.01535 PRESSURE: 3362700 -12300.7 87.5238 -370.961 87.5238 -12364.8 -241.423 -375.791 -236.611 -14277.6 GPRESSURE: 3362700 55.2334 106.083 -84.5801 162.081 -141.56 -176.725 -150.622 -108.601 -1614.28 PRESSAVG: 3362700 640.373 42.8124 -21.041 42.8124 532.071 58.4882 -23.8437 61.3842 -1130.93 GPRESSAVG: 3362700 649.677 45.0744 -20.4306 35.6956 531.265 49.4859 -17.7958 76.953 -1135.63 ENERGY: 3362700 6372.6143 12260.7016 5043.9732 239.8299 -113391.0055 954.3602 1.0510 0.0000 35450.1166 -53068.3587 310.5919 -88518.4753 -52884.0064 309.2399 -12981.0160 -566.8680 454555.8789 13.8384 15.1054 SMD 3362800 -14.1445 -3.42928 -28.2218 0 0 -9.79836 PRESSURE: 3362800 -12007.8 -349.817 118.029 -349.817 -11543.9 -78.5326 119.002 -77.9417 -13664.4 GPRESSURE: 3362800 517.214 -268.597 206.4 -153.939 741.023 132.074 24.1808 89.0113 -1372.23 PRESSAVG: 3362800 736.213 -62.3227 -42.8805 -62.3227 393.771 -75.0692 -44.6699 -69.7906 -1128.99 GPRESSAVG: 3362800 724.968 -59.0726 -33.7358 -66.8528 388.058 -65.2356 -57.5858 -84.2152 -1133.68 ENERGY: 3362800 6383.6813 12310.9451 4979.4619 244.6852 -113207.0577 1039.2093 0.8284 0.0000 35100.9750 -53147.2715 307.5329 -88248.2465 -52961.7732 309.1121 -12405.3496 -37.9983 454309.3288 0.3305 -6.8861 SMD 3362900 -14.7336 -3.01434 -28.1597 0 0 -31.7262 PRESSURE: 3362900 -11452.3 -524.919 331.904 -524.919 -12066.3 165.554 336.162 163.247 -13662.4 GPRESSURE: 3362900 901.891 -242.669 184.386 -190.566 389.803 214.296 189.173 15.7746 -1286.72 PRESSAVG: 3362900 697.322 -19.6702 -20.7392 -19.6702 406.653 -52.5583 -21.765 -55.4862 -1073.92 GPRESSAVG: 3362900 696.261 -24.8545 -37.2935 -11.6522 408.473 -48.9308 -24.0724 -58.9254 -1072.8 ENERGY: 3362900 6387.7390 12244.0964 4981.2120 268.5686 -113434.0665 1156.7846 1.0904 0.0000 35188.5013 -53206.0742 308.2998 -88394.5755 -53018.0965 309.1986 -12393.6306 1.6565 454111.5614 10.0192 10.6462 SMD 3363000 -14.8743 -2.9715 -28.3416 0 -0 31.1373 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3363000 -11021.3 -403.766 -162.517 -403.766 -11564.8 507.051 -141.996 497.43 -13375.9 GPRESSURE: 3363000 1011.45 -49.4 -44.5993 -94.9213 563.013 339.854 -95.9582 135.438 -1038.76 PRESSAVG: 3363000 708.102 -154.436 -12.5281 -154.436 486.746 -60.2697 -1.50364 -62.732 -1109.61 GPRESSAVG: 3363000 709.232 -143.33 -12.295 -158.64 478.154 -61.4411 9.85025 -56.8719 -1100.6 TIMING: 3363000 CPU: 48276.7, 0.0230341/step Wall: 48276.7, 0.0230341/step, 24.928 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3363000 6404.1918 12203.5537 4981.8629 262.5306 -113374.3656 1204.0822 1.6711 0.0000 35093.4553 -53223.0180 307.4670 -88316.4734 -53042.9605 308.8700 -11987.3487 178.5693 454184.6382 28.4135 28.9278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3363000 WRITING COORDINATES TO DCD FILE AT STEP 3363000 WRITING COORDINATES TO RESTART FILE AT STEP 3363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3363000 FINISHED WRITING RESTART VELOCITIES SMD 3363100 -14.426 -2.99509 -28.2264 0 0 -9.23874 PRESSURE: 3363100 -11395.5 -329.319 129.394 -329.319 -11142.7 170.569 133.745 175.555 -13605.2 GPRESSURE: 3363100 617.153 -99.739 136.107 -325.325 771.647 -103.194 231.695 139.713 -1134.56 PRESSAVG: 3363100 702.889 -82.6551 -44.3614 -82.6551 508.963 -98.2277 -36.0461 -92.3065 -1242.15 GPRESSAVG: 3363100 696.926 -95.3213 -37.4216 -80.4809 512.435 -98.4613 -44.1964 -92.8212 -1243.65 ENERGY: 3363100 6364.2956 12315.4590 4962.2617 235.2006 -113446.2937 1209.2713 0.7458 0.0000 35154.7241 -53204.3357 308.0038 -88359.0597 -53014.1778 309.2092 -12047.8196 84.7477 454212.4087 -10.0991 -11.4281 SMD 3363200 -14.4887 -2.90539 -28.408 0 -0 53.5049 PRESSURE: 3363200 -11665.9 -380.471 -5.63724 -380.471 -11611.9 -324.267 -1.24055 -324.213 -13735 GPRESSURE: 3363200 832.047 -276.917 78.7764 -396.594 361.465 -222.446 -278.277 -209.602 -1313.1 PRESSAVG: 3363200 760.889 -63.8169 -1.94455 -63.8169 573.508 -9.16614 2.48318 -6.50814 -1229.62 GPRESSAVG: 3363200 766.816 -60.9169 3.45627 -61.825 586.001 -7.87051 0.0405626 -4.37626 -1235.93 ENERGY: 3363200 6405.1376 12213.0004 4989.0895 249.2398 -113373.2066 1057.3885 0.7235 0.0000 35207.1909 -53251.4365 308.4635 -88458.6274 -53064.1854 308.9471 -12337.6010 -39.8639 453975.0173 34.9242 38.9624 LDB: ============= START OF LOAD BALANCING ============== 48288.9 LDB: ============== END OF LOAD BALANCING =============== 48288.9 SMD 3363300 -14.7208 -3.55172 -28.2406 0 0 -5.00957 PRESSURE: 3363300 -12070.7 -278.139 146.46 -278.139 -11288.4 146.828 147.148 144.905 -13493.3 GPRESSURE: 3363300 796.232 -29.9564 266.369 -163.751 357.678 184.349 -153.724 107.486 -1282.48 PRESSAVG: 3363300 739.433 -159.976 12.9006 -159.976 382.465 37.8228 14.5616 34.7158 -1066.02 GPRESSAVG: 3363300 743.224 -151.422 8.68896 -160.17 372.9 38.4303 16.3183 27.3838 -1064.69 ENERGY: 3363300 6412.9838 12303.5696 4960.1326 231.9095 -113494.4526 1166.6910 0.4236 0.0000 35207.0532 -53211.6892 308.4623 -88418.7425 -53024.6178 308.8927 -12284.1339 -42.8572 454953.8426 18.6274 17.1440 LDB: ============= START OF LOAD BALANCING ============== 48291.1 LDB: TIME 48291.1 LOAD: AVG 1.50666 MAX 1.55365 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22303 LDB: TIME 48291.1 LOAD: AVG 1.50666 MAX 1.55365 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22303 LDB: ============== END OF LOAD BALANCING =============== 48291.1 SMD 3363400 -14.4697 -4.06458 -28.2483 0 0 -2.67091 PRESSURE: 3363400 -11309.7 0.846811 45.7068 0.846811 -12016.4 247.083 45.4201 241.552 -13256.9 GPRESSURE: 3363400 1129.44 94.4228 57.6796 -191.194 447.165 101.542 50.8567 28.1862 -929.569 PRESSAVG: 3363400 659.61 -260.054 30.3731 -260.054 502.893 -49.4722 27.81 -53.5227 -1214.43 GPRESSAVG: 3363400 651.516 -259.706 37.339 -257.455 509.914 -51.3658 31.0496 -43.3063 -1212.57 ENERGY: 3363400 6372.9086 12248.8446 4931.1571 249.7759 -113325.1191 929.1542 0.9783 0.0000 35337.1176 -53255.1828 309.6018 -88592.3004 -53068.0439 309.4508 -12194.3238 215.6779 454490.1399 -17.3097 -17.0484 SMD 3363500 -14.6055 -3.86995 -28.2029 0 0 -18.7779 PRESSURE: 3363500 -11857.6 -300.004 378.89 -300.004 -12095.4 114.802 387.19 110.875 -13498.4 GPRESSURE: 3363500 523.563 -94.3128 313.188 -33.2957 368.187 171.873 127.193 133.92 -1276.28 PRESSAVG: 3363500 777.349 -80.9641 -25.8791 -80.9641 336.897 66.1728 -20.7193 60.7512 -1035.45 GPRESSAVG: 3363500 784.494 -94.282 -29.481 -69.792 330.597 60.5686 -20.929 60.2111 -1037.85 ENERGY: 3363500 6428.8443 12335.6970 4995.7457 233.7130 -113551.5118 1151.4369 1.1097 0.0000 35302.8776 -53102.0877 309.3019 -88404.9654 -52918.4144 309.8380 -12483.8096 -128.1779 454001.4340 26.2652 25.7487 SMD 3363600 -15.04 -3.91263 -28.1488 0 0 -37.9423 PRESSURE: 3363600 -11588.4 -443.65 497.291 -443.65 -11896.4 131.506 504.875 124.358 -13021.8 GPRESSURE: 3363600 803.596 -221.628 67.7899 -29.7793 358.638 -55.5014 350.289 252.369 -1006.75 PRESSAVG: 3363600 668.072 -48.15 112.271 -48.15 360.903 -15.3639 120.305 -21.1538 -1026.88 GPRESSAVG: 3363600 663.33 -37.2974 100.298 -68.0316 363.578 -16.8029 123.21 -8.32665 -1026.12 ENERGY: 3363600 6338.3691 12266.9466 4983.4210 238.7717 -113487.8317 1160.4501 1.6309 0.0000 35375.9773 -53122.2651 309.9423 -88498.2424 -52928.9278 309.8459 -12168.9041 51.8287 454113.8227 0.6976 0.2614 SMD 3363700 -15.1473 -3.94994 -27.8158 0 0 -153.966 PRESSURE: 3363700 -11104.3 -264.158 234.677 -264.158 -12205.6 429.13 241.411 426.75 -12916.1 GPRESSURE: 3363700 1259.07 -8.85036 115.52 -75.1749 382.168 127.864 237.076 -48.106 -655.006 PRESSAVG: 3363700 725.735 -176.469 53.0974 -176.469 293.788 31.0811 61.311 26.1895 -1014.29 GPRESSAVG: 3363700 727.618 -177.107 62.449 -160.498 294.095 28.535 56.9846 15.8565 -1013.29 ENERGY: 3363700 6310.0456 12296.4098 4951.5385 247.6341 -113647.6612 1291.4565 1.4934 0.0000 35363.5470 -53185.5363 309.8334 -88549.0833 -53000.7086 309.7327 -12075.3003 328.7429 454100.6215 1.7452 2.8067 SMD 3363800 -15.227 -3.78323 -27.9174 0 0 -119.032 PRESSURE: 3363800 -11790.4 -144.539 32.5942 -144.539 -12395.3 -165.256 38.8008 -159.178 -13023.4 GPRESSURE: 3363800 646.928 245.946 -51.7814 -30.8493 180.574 -233.139 34.6398 -138.175 -1038.86 PRESSAVG: 3363800 736.193 -12.8921 82.2691 -12.8921 318.901 -9.32652 85.8049 -4.73197 -980.712 GPRESSAVG: 3363800 738.346 -11.257 80.6405 -39.5184 318.447 -5.2409 82.3813 -10.3288 -982.519 ENERGY: 3363800 6355.2375 12335.6241 4944.0755 256.3924 -113433.3613 1140.8475 1.7339 0.0000 35286.0691 -53113.3813 309.1546 -88399.4504 -52924.6586 309.9129 -12403.0313 -70.4508 454532.8253 24.7942 24.7580 SMD 3363900 -15.2492 -3.71404 -28.2343 0 0 -9.27137 PRESSURE: 3363900 -11046 -403.792 350.091 -403.792 -11941.9 -61.34 363.625 -59.5104 -12937.5 GPRESSURE: 3363900 1053.12 -204.546 80.9308 -156.964 465.393 -59.1126 127.743 -229.801 -993.786 PRESSAVG: 3363900 765.028 -11.9319 107.042 -11.9319 344.278 -114.973 121.57 -111.77 -1141.77 GPRESSAVG: 3363900 763.904 -17.1356 110.263 -2.48047 336.445 -113.429 129.136 -110.55 -1140.59 ENERGY: 3363900 6369.3109 12286.9832 5010.7455 237.2703 -113310.2840 1110.4402 1.6007 0.0000 35260.7389 -53033.1944 308.9327 -88293.9333 -52856.5725 309.2853 -11975.1445 174.9076 453258.1752 -10.8222 -13.4145 SMD 3364000 -15.2462 -3.56855 -28.2095 0 0 -18.2532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3364000 -11898.9 -92.524 448.223 -92.524 -12154.6 378.651 462.749 373.618 -12958.4 GPRESSURE: 3364000 641.73 168.946 194.43 178.654 395.953 174.945 165.347 83.8211 -896.506 PRESSAVG: 3364000 790.946 10.295 170.013 10.295 417.314 27.8568 184.941 28.0489 -1083.27 GPRESSAVG: 3364000 800.348 10.5604 168.62 13.3261 420.173 25.782 179.832 36.1391 -1078.28 TIMING: 3364000 CPU: 48299.7, 0.0230702/step Wall: 48299.7, 0.0230702/step, 24.9606 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3364000 6339.3161 12283.7921 4986.2059 262.5312 -113540.2736 1196.2146 1.6292 0.0000 35351.3378 -53119.2468 309.7264 -88470.5845 -52934.2927 309.5432 -12337.3032 47.0592 453398.0822 41.6633 47.4130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3364000 WRITING COORDINATES TO DCD FILE AT STEP 3364000 WRITING COORDINATES TO RESTART FILE AT STEP 3364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3364000 FINISHED WRITING RESTART VELOCITIES SMD 3364100 -14.989 -3.76478 -28.1008 0 0 -56.3351 PRESSURE: 3364100 -11468.1 -112.673 591.224 -112.673 -12187 206.757 603.492 201.839 -13480 GPRESSURE: 3364100 906.001 18.1395 332.731 -26.2519 172.564 145.472 297.614 231.556 -1292.7 PRESSAVG: 3364100 792.025 19.7972 193.557 19.7972 408.127 76.1777 208.743 71.5754 -1280.56 GPRESSAVG: 3364100 790.141 28.0039 199.363 16.5936 406.152 82.5316 206.894 67.0868 -1288.07 ENERGY: 3364100 6344.0175 12396.8201 4919.3110 242.1902 -113538.9468 1281.0400 2.0419 0.0000 35226.3348 -53127.1913 308.6312 -88353.5261 -52937.2723 309.0241 -12378.3493 -71.3774 454337.1093 -26.8037 -30.5916 SMD 3364200 -14.6764 -3.8401 -27.7198 0 0 -189.063 PRESSURE: 3364200 -10855.5 -15.5908 137.036 -15.5908 -11990.8 -18.5489 150.446 -24.2106 -13316.5 GPRESSURE: 3364200 1440.8 -32.3081 41.0065 110.006 481.75 155.981 116.252 13.915 -1050.75 PRESSAVG: 3364200 936.207 -76.7929 189.453 -76.7929 430.827 -7.78138 200.907 -13.6839 -1265.48 GPRESSAVG: 3364200 927.073 -86.6078 191.513 -73.7581 430.038 -15.1196 201.29 -7.46578 -1260.5 ENERGY: 3364200 6466.6704 12251.2589 4910.1399 246.4423 -113940.4635 1440.3971 1.2043 0.0000 35532.6213 -53091.7293 311.3147 -88624.3506 -52905.1994 310.2763 -12054.2452 290.6000 454526.7401 33.8529 32.2022 SMD 3364300 -14.493 -3.48433 -27.834 0 0 -149.732 PRESSURE: 3364300 -11597.2 -230.125 107.799 -230.125 -12091.5 64.5303 123.987 79.9107 -13775.5 GPRESSURE: 3364300 599.955 -52.3293 46.4646 -75.6325 92.8686 104.572 83.9538 127.958 -1614.36 PRESSAVG: 3364300 848.381 -75.6675 271.474 -75.6675 326.173 49.2882 284.316 52.826 -1184.12 GPRESSAVG: 3364300 855.316 -68.6714 258.163 -78.5133 332.327 46.1818 280.177 53.487 -1183.86 ENERGY: 3364300 6438.1475 12356.7672 4947.5536 255.8093 -113566.1249 1178.9827 1.7674 0.0000 35295.0160 -53092.0811 309.2330 -88387.0971 -52899.8519 310.1413 -12488.0734 -307.1773 455610.3720 -3.1897 1.2594 SMD 3364400 -14.5734 -3.33208 -28.4652 0 -0 69.2114 PRESSURE: 3364400 -11100.9 -92.6333 181.298 -92.6333 -11884.9 -119.747 195.815 -106.279 -13037.8 GPRESSURE: 3364400 1070.58 67.7421 169.859 11.5317 276.65 16.2681 119.992 -22.2937 -908.575 PRESSAVG: 3364400 885.79 -117.966 174.11 -117.966 325.149 -12.0411 192.196 3.81334 -1266.86 GPRESSAVG: 3364400 876.313 -126.146 173.195 -109.968 331.36 -10.4026 190.585 2.46047 -1271.06 ENERGY: 3364400 6398.5563 12336.7781 4965.4067 225.1850 -113276.3261 1064.1684 2.0025 0.0000 35144.3621 -53139.8670 307.9130 -88284.2291 -52954.6120 309.1809 -12007.8899 146.2181 455449.0060 -18.6406 -21.1292 SMD 3364500 -14.7314 -2.93833 -28.4488 0 -0 63.1506 PRESSURE: 3364500 -11289.2 33.548 30.4179 33.548 -12082.8 -74.261 36.4525 -67.0721 -13203 GPRESSURE: 3364500 938.096 130.634 -17.1694 -126.06 368.435 -12.1901 192.299 -94.178 -983.607 PRESSAVG: 3364500 848.551 -107.29 229.263 -107.29 304.373 -29.3387 238.881 -19.2526 -1118.83 GPRESSAVG: 3364500 851.921 -110.683 238.482 -128.996 298.893 -30.2383 245.097 -18.4223 -1124.77 ENERGY: 3364500 6455.2443 12273.8041 4933.7434 226.6947 -113033.5217 917.7329 0.8484 0.0000 35192.9548 -53032.4990 308.3388 -88225.4539 -52852.2095 309.0734 -12191.6366 107.6411 455140.9695 11.3653 8.6808 SMD 3364600 -14.7627 -3.01079 -28.2917 0 -0 8.21743 PRESSURE: 3364600 -11465 -424.394 221.092 -424.394 -11926.7 -4.04663 229.876 5.38222 -13501.8 GPRESSURE: 3364600 544.261 -315.837 76.361 -242.738 334.575 -23.7339 221.511 34.1984 -1209.07 PRESSAVG: 3364600 774.988 -75.7238 134.149 -75.7238 208.918 20.4743 146.92 17.2998 -1123.16 GPRESSAVG: 3364600 772.59 -70.846 135.736 -61.7247 205.162 18.3216 138.28 10.7947 -1124.69 ENERGY: 3364600 6425.8678 12192.4892 4927.1998 241.6444 -113110.2204 968.3666 1.6246 0.0000 35359.5988 -52993.4292 309.7988 -88353.0280 -52807.5688 309.0112 -12297.8572 -110.0776 454573.4346 -46.4186 -48.9776 SMD 3364700 -14.6584 -3.00387 -28.1678 0 0 -35.1408 PRESSURE: 3364700 -11028 197.458 75.9453 197.458 -12109 -33.4806 90.4373 -22.5588 -12972.8 GPRESSURE: 3364700 1028.86 65.9914 236.313 102.046 239.14 -39.6697 304.746 -146.955 -1005.19 PRESSAVG: 3364700 967.39 -73.9653 128.013 -73.9653 277.832 -135.713 139.92 -125.924 -1260.39 GPRESSAVG: 3364700 962.918 -84.3291 123.572 -72.5474 284.265 -130.101 152.711 -112.528 -1247.38 ENERGY: 3364700 6318.9719 12273.7816 4962.0764 249.7979 -113359.5366 1200.5738 1.4434 0.0000 35289.0873 -53063.8042 309.1810 -88352.8915 -52874.6398 309.3657 -12036.6069 87.6054 454137.6027 -5.0561 -0.0648 SMD 3364800 -14.7254 -3.22727 -28.1782 0 0 -31.9074 PRESSURE: 3364800 -11494 -175.194 224.564 -175.194 -12141.7 -149.372 237.524 -138.48 -13111.1 GPRESSURE: 3364800 862.799 -230.246 206.675 -204.746 212.475 -258.589 250.414 -80.8811 -919.604 PRESSAVG: 3364800 871.916 -65.0169 120.508 -65.0169 178.077 -86.1183 139.785 -80.1543 -1002.04 GPRESSAVG: 3364800 882.314 -67.2374 117.247 -66.49 176.654 -82.5929 136.277 -84.8841 -1010.82 ENERGY: 3364800 6358.6125 12261.2893 4954.2817 244.9018 -113510.4118 1229.6021 1.5147 0.0000 35333.6134 -53126.5965 309.5711 -88460.2099 -52937.8425 309.3564 -12248.9098 51.8900 454888.3226 15.9850 16.0504 SMD 3364900 -14.3748 -3.67512 -27.8572 0 0 -143.74 PRESSURE: 3364900 -11576.8 -15.3014 130.878 -15.3014 -12227.7 -246.939 152.692 -237.154 -13366.2 GPRESSURE: 3364900 675.269 -152.718 175.652 -128.848 336.261 -296.823 -23.5181 -98.5357 -1052.48 PRESSAVG: 3364900 984.576 -55.2275 135.618 -55.2275 154.702 -43.0481 153.02 -32.4768 -1113.52 GPRESSAVG: 3364900 977.971 -43.3778 140.821 -57.36 150.288 -41.0641 148.469 -33.3579 -1110.72 ENERGY: 3364900 6404.3970 12266.4215 5015.4813 235.3210 -113380.1351 1096.9611 3.0366 0.0000 35243.0129 -53115.5037 308.7774 -88358.5166 -52929.5794 310.0310 -12390.2326 -13.6511 454717.0719 8.5859 5.8449 SMD 3365000 -14.3612 -3.75538 -27.7492 0 0 -181.634 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3365000 -11887.3 25.2283 126.952 25.2283 -12561.6 -327.377 138.033 -313.948 -13552.5 GPRESSURE: 3365000 284.88 21.3791 69.5987 -39.7521 -426.316 -146.384 212.201 -145.449 -1838.73 PRESSAVG: 3365000 907.316 -34.0397 104.941 -34.0397 196.954 -72.3989 122.756 -62.1629 -1090.67 GPRESSAVG: 3365000 905.972 -44.0012 99.6761 -25.1106 200.481 -77.0582 128.904 -70.0521 -1093.61 TIMING: 3365000 CPU: 48322.7, 0.0230241/step Wall: 48322.7, 0.0230241/step, 24.9043 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3365000 6418.3596 12371.3706 4953.5566 240.8037 -113084.9635 820.1316 2.3951 0.0000 35296.4495 -52981.8969 309.2455 -88278.3463 -52794.9983 309.8629 -12667.1061 -660.0537 454494.7120 4.5346 4.2827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3365000 WRITING COORDINATES TO DCD FILE AT STEP 3365000 WRITING COORDINATES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART VELOCITIES SMD 3365100 -14.3417 -3.77288 -27.9042 0 0 -128.117 PRESSURE: 3365100 -11748 98.4826 -27.631 98.4826 -12608.3 -387.161 -14.0973 -374.227 -13088.5 GPRESSURE: 3365100 612.408 -33.3861 21.7354 137.19 -39.3435 -150.04 -50.5307 -336.225 -985.234 PRESSAVG: 3365100 773.534 -150.943 171.347 -150.943 241.22 -169.25 181.829 -160.531 -1069.54 GPRESSAVG: 3365100 782.101 -137.333 169.469 -163.559 231.604 -173.242 175.093 -155.029 -1061.73 ENERGY: 3365100 6402.6288 12271.8738 4975.6191 266.0750 -113238.6234 996.4429 2.4166 0.0000 35280.6512 -53042.9162 309.1071 -88323.5673 -52858.2140 309.9405 -12481.6179 -137.3898 454678.9493 -18.2634 -16.0097 SMD 3365200 -14.3173 -3.71761 -27.8998 0 0 -130 PRESSURE: 3365200 -11091.9 -96.3773 233.129 -96.3773 -12124.8 -149.27 247.556 -136.171 -12882.9 GPRESSURE: 3365200 1230.87 -132.466 157.205 124.511 226.049 82.5594 57.3444 -103.642 -785.981 PRESSAVG: 3365200 826.318 -40.3597 134.168 -40.3597 215.993 -143.813 148.264 -131.995 -1009.38 GPRESSAVG: 3365200 814.318 -45.0777 144.035 -40.2491 229.692 -134.215 154.785 -132.446 -1011.37 ENERGY: 3365200 6493.2439 12350.9507 4970.4720 256.4908 -113667.0966 1340.1329 2.4737 0.0000 35197.1124 -53056.2202 308.3752 -88253.3326 -52877.1794 309.4897 -12033.1750 223.6448 454030.8421 10.9754 10.8814 SMD 3365300 -14.454 -3.50608 -27.818 0 0 -158.771 PRESSURE: 3365300 -12020 132.371 144.322 132.371 -11701.7 -326.517 163.735 -316.114 -13354.2 GPRESSURE: 3365300 309.347 107.912 82.9429 -78.2245 457.766 -191.635 52.4108 -259.72 -1197.29 PRESSAVG: 3365300 683.692 -132.556 140.537 -132.556 295.39 -211.106 156.615 -200.445 -983.898 GPRESSAVG: 3365300 679.979 -128.338 135.883 -131.94 291.917 -209.696 156.774 -191.742 -983.111 ENERGY: 3365300 6465.9409 12254.8167 4932.0222 247.6908 -113715.6398 1292.5025 2.6031 0.0000 35439.8880 -53080.1755 310.5023 -88520.0635 -52895.4871 310.2357 -12358.6368 -143.3911 454955.9555 -1.6052 -3.7384 SMD 3365400 -14.3844 -3.80873 -28.0611 0 0 -74.6706 PRESSURE: 3365400 -11880.2 -48.6591 -264.079 -48.6591 -12250.4 -419.462 -251.53 -405.939 -13312.1 GPRESSURE: 3365400 467.371 -6.90612 49.9539 -106.079 203.88 -237.374 71.0447 -196.751 -1105.1 PRESSAVG: 3365400 707.727 -52.0119 44.9456 -52.0119 382.052 -138.751 61.2506 -127.113 -1001.12 GPRESSAVG: 3365400 716.914 -64.7975 35.6116 -43.8442 382.76 -145.864 58.9534 -130.45 -1008.67 ENERGY: 3365400 6484.9276 12371.7053 4947.2989 245.7701 -113455.1056 1073.4018 2.2176 0.0000 35278.9190 -53050.8653 309.0919 -88329.7843 -52868.4742 310.3215 -12480.8965 -144.6177 453724.9239 29.5526 30.3333 SMD 3365500 -14.6498 -3.47545 -28.2866 0 -0 3.32927 PRESSURE: 3365500 -11045.7 -52.2121 -74.9023 -52.2121 -11494.3 -446.349 -59.9366 -435.571 -12947.1 GPRESSURE: 3365500 1230.34 -43.9814 -63.3148 79.228 803.66 -74.8125 169.321 -331.974 -680.386 PRESSAVG: 3365500 799.287 -26.0709 90.5489 -26.0709 317.127 -145.028 104.235 -133.233 -1149.43 GPRESSAVG: 3365500 800.617 -22.2757 104.669 -28.7176 314.98 -138.136 103.175 -133.47 -1143.45 ENERGY: 3365500 6418.9316 12245.2841 4989.7408 237.0352 -113220.2903 1100.8251 2.1307 0.0000 35178.2945 -53048.0483 308.2103 -88226.3428 -52858.0772 309.9275 -11829.0322 451.2059 454060.4584 -11.0041 -9.2849 SMD 3365600 -14.4765 -2.97279 -28.1502 0 0 -44.381 PRESSURE: 3365600 -11542.2 -301.308 96.4556 -301.308 -12586 -236.084 114.181 -231.433 -13305.7 GPRESSURE: 3365600 667.869 -112.967 113.226 -99.8589 -116.055 95.4686 119.381 162.226 -1258.11 PRESSAVG: 3365600 711.06 -16.0076 164.662 -16.0076 304.671 21.7749 183.286 27.6555 -960.213 GPRESSAVG: 3365600 708.58 -10.1169 159.662 -16.2512 307.241 27.1609 182.656 27.1226 -964.639 ENERGY: 3365600 6408.8962 12254.9557 4973.6374 259.9563 -113424.4372 1051.6558 1.4538 0.0000 35347.8013 -53126.0807 309.6955 -88473.8819 -52943.6955 309.9700 -12477.9710 -235.4326 454467.9298 18.5064 17.0608 SMD 3365700 -14.9761 -3.09558 -28.5029 0 -0 77.7708 PRESSURE: 3365700 -11669.5 -138.469 186.725 -138.469 -11798.9 -547.653 199.243 -541.599 -13560.9 GPRESSURE: 3365700 634.943 -44.3191 72.3322 -225.614 195.413 -250.668 68.6071 -108.068 -1463.01 PRESSAVG: 3365700 599.228 -6.57902 50.5515 -6.57902 348.242 -11.8744 66.1535 -5.45835 -1062.66 GPRESSAVG: 3365700 605.233 -7.17258 43.3847 -6.49551 339.947 -20.9206 63.8736 -7.49701 -1067.43 ENERGY: 3365700 6450.9472 12139.9682 5010.4557 234.6442 -113494.3186 1216.9108 0.9650 0.0000 35271.4619 -53168.9654 309.0266 -88440.4273 -52977.4447 309.4103 -12343.1363 -210.8855 455249.6614 -38.3960 -40.7506 SMD 3365800 -14.8615 -2.97788 -28.169 0 0 -38.5593 PRESSURE: 3365800 -11634.8 -231.516 180.136 -231.516 -11054.8 -645.497 201.69 -642.034 -13138.5 GPRESSURE: 3365800 720.273 -140.401 183.479 -93.6878 940.575 -262.155 -3.30794 -321.777 -795.979 PRESSAVG: 3365800 619.732 67.6379 39.7047 67.6379 540.457 -141.297 54.3482 -131.869 -1134.21 GPRESSAVG: 3365800 618.238 66.3076 52.3341 62.302 538.74 -140.477 55.5534 -127.927 -1127.01 ENERGY: 3365800 6345.7581 12344.1948 4974.5687 231.0914 -113461.3618 1259.1336 1.2610 0.0000 35108.8476 -53196.5067 307.6019 -88305.3543 -53011.2157 309.2419 -11942.7302 288.2896 455393.0423 8.6593 9.9903 SMD 3365900 -15.1389 -3.30937 -28.2108 0 0 -24.3736 PRESSURE: 3365900 -11663.1 -194.175 22.1484 -194.175 -11850.6 35.3021 35.4231 36.1418 -12751.5 GPRESSURE: 3365900 609.319 -181.671 25.8116 -71.8411 251.462 49.9986 79.7842 8.89094 -827.914 PRESSAVG: 3365900 637.612 -51.6738 43.5793 -51.6738 334.898 -98.9444 60.6498 -93.7032 -986.805 GPRESSAVG: 3365900 632.256 -49.6263 43.8794 -41.358 340.201 -110.799 61.2604 -103.397 -989.108 ENERGY: 3365900 6443.9839 12096.1253 4978.2181 241.5819 -113566.9576 1354.1030 1.2109 0.0000 35121.2331 -53330.5014 307.7104 -88451.7345 -53148.2090 308.7965 -12088.4133 10.9555 455704.2273 -4.7650 -5.5504 SMD 3366000 -15.5694 -3.52663 -28.2902 0 -0 2.84101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3366000 WRITING COORDINATES TO RESTART FILE AT STEP 3366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3366000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3366000 -11131.9 287.391 18.2354 287.391 -11688.5 -258.512 41.8636 -266.841 -13188.5 GPRESSURE: 3366000 796.183 204.175 -125.081 173.302 591.28 -127.181 -145.917 -18.9393 -1211 PRESSAVG: 3366000 654.716 74.9096 5.64276 74.9096 295.681 -87.0313 28.9292 -98.5477 -994.332 GPRESSAVG: 3366000 653.442 76.6105 3.91007 75.8082 299.748 -73.6562 22.5156 -94.5808 -995.255 TIMING: 3366000 CPU: 48345.8, 0.0230059/step Wall: 48345.8, 0.0230059/step, 24.8783 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3366000 6320.2079 12428.4657 4914.7466 250.8559 -113907.5371 1355.8397 1.9295 0.0000 35320.0240 -53315.4677 309.4521 -88635.4917 -53123.6426 308.3509 -12002.9790 58.8194 454846.6828 -14.6447 -14.0218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3366000 SMD 3366100 -15.5855 -3.4468 -28.3508 0 -0 23.5617 PRESSURE: 3366100 -11790.5 120.847 72.8121 120.847 -12174.2 -243.722 105.732 -265.99 -13193.6 GPRESSURE: 3366100 221.068 -8.30743 82.0075 209.449 211.74 -67.4389 219.113 -136.201 -873.91 PRESSAVG: 3366100 676.398 -49.1543 -34.6745 -49.1543 339.876 -79.8483 -19.3988 -82.1789 -999.972 GPRESSAVG: 3366100 680.78 -45.2362 -34.9455 -58.4013 340.955 -82.0296 -7.70914 -82.2866 -995.954 ENERGY: 3366100 6413.7588 12346.2430 4953.8715 247.6033 -113448.1449 1151.7345 1.4618 0.0000 35032.9379 -53300.5343 306.9368 -88333.4721 -53118.3076 308.7020 -12386.0817 -147.0339 454212.8914 5.4343 8.5936 SMD 3366200 -15.1272 -3.32519 -28.309 0 -0 8.68812 PRESSURE: 3366200 -11627.6 -5.9191 132.864 -5.9191 -12097.2 -281.503 139.724 -282.636 -13895.6 GPRESSURE: 3366200 610.653 106.626 53.4896 -113.337 17.3989 -55.9485 178.76 -225.932 -1582.54 PRESSAVG: 3366200 670.929 14.677 2.10794 14.677 303.785 -43.4237 26.1475 -65.7979 -1025.15 GPRESSAVG: 3366200 673.971 11.6649 -1.64326 18.4109 298.465 -44.0622 19.3528 -74.5911 -1023.35 ENERGY: 3366200 6490.2509 12190.1218 5013.7328 244.2522 -113431.8780 1204.7714 0.8490 0.0000 35070.5312 -53217.3688 307.2662 -88287.9000 -53030.9112 308.8957 -12540.1455 -318.1613 454714.4222 -16.8117 -16.9724 SMD 3366300 -14.6091 -2.94918 -28.6027 0 -0 110.384 PRESSURE: 3366300 -12008.4 83.5861 -133.358 83.5861 -11531.6 -600.941 -123.464 -610.532 -12624.1 GPRESSURE: 3366300 913.125 53.0881 -299.935 94.9966 858.592 -201.292 -121.207 -233.903 -584.949 PRESSAVG: 3366300 694.948 -24.7171 35.2822 -24.7171 392.881 -91.6038 45.6346 -99.3392 -1105.24 GPRESSAVG: 3366300 702.592 -30.6932 31.4329 -19.5608 393.619 -91.6864 54.0804 -102.693 -1113.56 ENERGY: 3366300 6327.0975 12194.0209 4919.0518 264.0547 -113798.2642 1384.5799 1.0445 0.0000 35399.0497 -53309.3654 310.1445 -88708.4150 -53118.1869 308.1315 -12054.6750 395.5891 454229.0105 -5.8044 -5.7839 SMD 3366400 -14.5721 -3.19878 -28.4611 0 -0 60.8133 PRESSURE: 3366400 -12582.8 -233.712 23.5846 -233.712 -11846.2 -208.573 42.0312 -207.643 -12918.4 GPRESSURE: 3366400 206.878 -319.291 10.7215 -293.678 192.084 -247.813 17.0915 -95.5169 -992.174 PRESSAVG: 3366400 644.528 59.5724 20.228 59.5724 367.425 -39.0893 32.4451 -38.572 -998.435 GPRESSAVG: 3366400 641.839 69.0115 22.7652 53.4091 360.843 -46.9893 27.8865 -36.2987 -999.332 ENERGY: 3366400 6441.4517 12224.7546 4980.5314 261.2264 -113453.5605 1027.3409 2.0629 0.0000 35174.9138 -53341.2787 308.1807 -88516.1925 -53158.7422 309.6603 -12449.1335 -197.7373 454519.2471 4.5061 1.1166 SMD 3366500 -14.6912 -2.73566 -28.2649 0 0 -7.67744 PRESSURE: 3366500 -11598.2 165.342 -492.594 165.342 -11946 76.5667 -449.398 40.3064 -12891.6 GPRESSURE: 3366500 702.8 227.681 -358.187 -21.292 241.902 -80.742 -236.278 -81.3207 -831.945 PRESSAVG: 3366500 554.294 -96.0528 -44.5772 -96.0528 372.062 -41.2965 -20.009 -47.4738 -960.717 GPRESSAVG: 3366500 548.799 -99.2887 -45.9869 -87.7353 372.224 -47.8931 -14.0153 -41.6596 -963.471 ENERGY: 3366500 6354.4547 12231.5764 4947.4305 235.2411 -113333.0123 1066.6745 2.6875 0.0000 35218.2741 -53276.6735 308.5606 -88494.9476 -53085.9138 308.4596 -12145.2633 37.5856 454055.5291 -11.4539 -14.1494 SMD 3366600 -14.569 -3.40218 -27.921 0 0 -127.487 PRESSURE: 3366600 -11302.6 -352.218 99.9589 -352.218 -11669.6 243.003 118.728 236.473 -13256.6 GPRESSURE: 3366600 827.018 -70.8895 39.7348 -222.896 450.505 75.4265 98.6047 114.605 -1059.1 PRESSAVG: 3366600 598.083 -92.3184 -150.565 -92.3184 372.943 83.1986 -125.863 69.9981 -1053.85 GPRESSAVG: 3366600 591.814 -89.7778 -139.492 -93.1798 383.977 95.9644 -141.741 65.5753 -1048.76 ENERGY: 3366600 6413.2791 12232.3944 4969.5183 243.6685 -113545.6958 1217.2662 2.2818 0.0000 35124.3538 -53342.9338 307.7377 -88467.2876 -53159.0891 308.6561 -12076.2638 72.8061 454332.6423 -27.6073 -24.3237 SMD 3366700 -14.6282 -4.09282 -27.9504 0 0 -117.642 PRESSURE: 3366700 -11388.2 -183.578 -341.583 -183.578 -11621.6 497.166 -315.306 480.372 -13322.9 GPRESSURE: 3366700 1055.95 -26.1994 -207.499 119.481 564.809 167.062 -69.8634 266.692 -1163.62 PRESSAVG: 3366700 587.052 -122.425 -97.4706 -122.425 373.202 -55.9873 -75.7968 -71.0301 -1026.88 GPRESSAVG: 3366700 594.88 -145.422 -106.059 -122.832 369.814 -54.1574 -68.1664 -73.6393 -1023.43 ENERGY: 3366700 6437.7876 12069.6429 4968.7733 250.4800 -113528.5813 1219.3827 4.1319 0.0000 35128.3169 -53450.0660 307.7725 -88578.3829 -53268.3871 308.3017 -12110.9069 152.3783 454381.8387 -22.2093 -19.5775 SMD 3366800 -14.2718 -3.7414 -28.451 0 -0 55.935 PRESSURE: 3366800 -12291.6 -247.958 -386.071 -247.958 -12062.9 -18.1888 -367.151 -22.7084 -13994.9 GPRESSURE: 3366800 319.952 -139.852 -266.7 -180.653 97.8976 -133.527 -281.633 -92.5172 -1840.63 PRESSAVG: 3366800 670.458 43.6455 -108.258 43.6455 432.011 69.1039 -86.16 59.2306 -1032.93 GPRESSAVG: 3366800 673.388 55.5065 -97.6099 42.2406 423.904 68.2122 -91.5238 55.3243 -1034.76 ENERGY: 3366800 6469.7241 12167.5404 4961.7220 224.1884 -113524.5792 1132.2823 3.0475 0.0000 35167.6667 -53398.4079 308.1172 -88566.0746 -53218.7195 308.4207 -12783.1595 -474.2612 455107.2873 23.1805 20.8429 SMD 3366900 -14.6716 -3.33759 -28.6968 0 -0 140.968 PRESSURE: 3366900 -11498.3 175.12 -179.996 175.12 -11281.6 8.57788 -165.837 -5.50554 -13802.6 GPRESSURE: 3366900 821.473 -80.5484 75.386 67.8956 834.777 -153.755 -30.5761 47.0984 -1236.89 PRESSAVG: 3366900 747.364 40.2177 -155.803 40.2177 458.43 -18.7934 -139.534 -27.6804 -1160.44 GPRESSAVG: 3366900 749.286 26.6862 -172.681 42.722 458.406 -15.6448 -139.005 -23.9158 -1156.07 ENERGY: 3366900 6424.2468 12177.4527 4968.8653 258.7926 -113672.6476 1267.0832 2.1850 0.0000 35122.4270 -53451.5951 307.7209 -88574.0221 -53264.1719 308.6056 -12194.1743 139.7874 454792.2990 15.1175 17.2062 SMD 3367000 -14.4855 -3.07952 -28.577 0 -0 98.9903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3367000 WRITING COORDINATES TO RESTART FILE AT STEP 3367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3367000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3367000 -11495.5 20.3433 -19.2791 20.3433 -11543.9 -87.5711 -10.1891 -105.028 -13254.8 GPRESSURE: 3367000 785.783 -42.9232 6.93198 82.0038 593.552 80.1403 170.719 -172.607 -990.903 PRESSAVG: 3367000 715.864 12.3699 -47.3121 12.3699 381.174 -29.2663 -34.2898 -48.2403 -1134.91 GPRESSAVG: 3367000 713.481 17.0565 -40.3236 9.72916 385.769 -38.2184 -20.8895 -39.0049 -1136.38 TIMING: 3367000 CPU: 48368.8, 0.0230405/step Wall: 48368.8, 0.0230405/step, 24.9093 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3367000 6360.5570 12267.7112 4945.6415 265.6493 -113571.3636 1209.0563 2.6348 0.0000 35048.1106 -53472.0030 307.0697 -88520.1136 -53282.8100 308.0471 -12098.0749 129.4774 455176.2056 -12.6238 -12.3757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3367000 SMD 3367100 -14.5152 -3.40453 -28.2682 0 0 -8.60113 PRESSURE: 3367100 -11230 44.2935 -163.855 44.2935 -11521 110.362 -150.082 95.1215 -13422.2 GPRESSURE: 3367100 1097.27 59.981 -167.306 140.919 463.01 47.0748 -8.22964 -54.9541 -967.347 PRESSAVG: 3367100 782.066 48.3922 -101.521 48.3922 458.488 4.69106 -90.4138 -11.3191 -1358.36 GPRESSAVG: 3367100 777.333 54.4562 -104.675 40.2059 463.406 5.27629 -101.05 -21.4925 -1361.14 ENERGY: 3367100 6349.8754 12112.2288 5006.5836 246.2805 -113353.8168 1142.2438 1.7883 0.0000 35121.7947 -53373.0218 307.7153 -88494.8165 -53187.5749 307.3864 -12057.7330 197.6452 454751.0228 -39.2696 -40.1351 SMD 3367200 -14.2309 -3.83504 -28.0422 0 0 -87.458 PRESSURE: 3367200 -12042.8 238.255 -296.771 238.255 -12047.7 -604.806 -282.214 -613.444 -13840.6 GPRESSURE: 3367200 455.857 125.891 63.1396 -208.745 318.219 -317.221 -89.2798 -341.175 -1595.99 PRESSAVG: 3367200 779.264 29.7656 23.1846 29.7656 386.09 -144.465 38.0916 -154.02 -1129.51 GPRESSAVG: 3367200 788.283 30.3078 31.329 34.8468 388.858 -141.159 36.237 -137.589 -1136.17 ENERGY: 3367200 6462.6315 12313.8756 4988.0599 265.0407 -113628.4485 1250.3481 1.8668 0.0000 35031.4214 -53315.2044 306.9235 -88346.6258 -53136.9326 308.1855 -12643.7371 -273.9721 454879.0442 11.9492 13.6565 LDB: ============= START OF LOAD BALANCING ============== 48381 LDB: ============== END OF LOAD BALANCING =============== 48381 SMD 3367300 -14.3123 -3.51029 -28.4372 0 -0 49.4044 PRESSURE: 3367300 -11651.9 -223.628 77.237 -223.628 -11952.7 -222.493 90.7052 -234.838 -13503 GPRESSURE: 3367300 903.331 -190.049 140.747 -231.378 318.803 -251.371 90.4103 42.1778 -1210.75 PRESSAVG: 3367300 714.21 -47.7027 -127.081 -47.7027 433.881 -222.947 -114.574 -229.834 -1123.9 GPRESSAVG: 3367300 712.059 -52.3082 -144.896 -48.8769 422.736 -221.895 -97.7154 -236.188 -1113.9 ENERGY: 3367300 6474.9218 12254.7356 4990.3043 240.0195 -113603.0681 1237.1128 1.5536 0.0000 35084.3717 -53320.0489 307.3874 -88404.4206 -53136.6999 307.7868 -12369.1596 3.7955 454789.6712 8.0635 6.9658 LDB: ============= START OF LOAD BALANCING ============== 48383.3 LDB: TIME 48383.3 LOAD: AVG 1.50717 MAX 1.5468 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22452 LDB: TIME 48383.3 LOAD: AVG 1.50717 MAX 1.5468 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22452 LDB: ============== END OF LOAD BALANCING =============== 48383.3 SMD 3367400 -14.4138 -3.07545 -28.3346 0 -0 13.4235 PRESSURE: 3367400 -11312.7 -266.472 -83.7988 -266.472 -12212.8 -296.27 -72.1893 -315.416 -13765.4 GPRESSURE: 3367400 795.615 -133.237 -176.56 -192.242 42.0705 -92.5537 -238.375 -157.156 -1378.93 PRESSAVG: 3367400 788.762 -31.1314 -43.2742 -31.1314 428.792 -93.85 -28.3971 -108.451 -1182.99 GPRESSAVG: 3367400 784.046 -27.0912 -40.0717 -20.7516 426.875 -86.5453 -41.1312 -111.919 -1178.99 ENERGY: 3367400 6509.9569 12178.4966 4998.4070 240.8499 -113595.1529 1139.7565 1.5634 0.0000 35149.3744 -53376.7483 307.9570 -88526.1226 -53189.0253 308.4165 -12430.3140 -180.4154 454855.7001 11.5222 10.6440 SMD 3367500 -14.7738 -3.09542 -28.6042 0 -0 106.722 PRESSURE: 3367500 -11671.5 -256.89 -187.599 -256.89 -11830.5 -318.625 -175.705 -326.686 -13823 GPRESSURE: 3367500 505.319 -87.2142 -191.408 -107.574 127.85 -347.608 -147.286 -217.103 -1542.73 PRESSAVG: 3367500 763.174 -185.276 -88.1563 -185.276 419.606 -71.6229 -77.6591 -82.1878 -1208.68 GPRESSAVG: 3367500 760.012 -180.222 -78.8999 -190.287 428.19 -85.3008 -83.3208 -82.5558 -1211.69 ENERGY: 3367500 6437.3613 12280.0950 5024.2889 273.6139 -113477.1628 1029.4677 1.9934 0.0000 35118.4194 -53311.9231 307.6857 -88430.3425 -53118.3498 308.8725 -12441.6891 -303.1870 455308.7337 -8.6351 -7.8306 SMD 3367600 -14.6349 -3.47412 -28.8654 0 -0 197.128 PRESSURE: 3367600 -11622.4 -381.988 -147.595 -381.988 -11628.4 -91.5099 -135.088 -99.4806 -14089.5 GPRESSURE: 3367600 566.886 -278.789 -134.331 -106.241 319.839 48.9326 -150.107 -59.1017 -1611 PRESSAVG: 3367600 629.371 -171.047 -66.2156 -171.047 481.743 9.88606 -55.3799 -2.67995 -1081.65 GPRESSAVG: 3367600 637.717 -167.727 -65.2675 -176.289 473.043 7.95942 -40.6066 -4.69342 -1080.78 ENERGY: 3367600 6496.5232 12172.6845 4994.1223 258.3965 -113203.4573 799.4136 3.3535 0.0000 35203.3742 -53275.5894 308.4301 -88478.9637 -53090.1220 308.2897 -12446.7368 -241.4242 456021.1111 9.8228 9.9936 SMD 3367700 -14.5105 -3.52206 -28.5952 0 -0 102.892 PRESSURE: 3367700 -11657.4 63.2136 422.175 63.2136 -12073.3 -528.742 432.417 -529.284 -13531.7 GPRESSURE: 3367700 625.143 102.87 323.482 161.76 523.971 -272.149 173.498 -311.524 -1018.65 PRESSAVG: 3367700 730.754 -165.168 -1.21452 -165.168 496.273 -48.1796 12.7857 -51.9483 -1222.35 GPRESSAVG: 3367700 727.88 -168.368 6.29062 -176.781 503.147 -35.1865 4.52184 -43.7592 -1223.65 ENERGY: 3367700 6418.4249 12159.5767 4962.9452 262.8953 -113486.9101 1061.5347 1.3606 0.0000 35296.5051 -53323.6674 309.2460 -88620.1726 -53132.6414 308.5528 -12420.8061 43.4865 454157.8340 1.5602 2.4593 SMD 3367800 -14.8701 -3.45864 -28.5496 0 -0 86.7011 PRESSURE: 3367800 -12047.6 -187.812 -186.951 -187.812 -11761.3 105.915 -179.86 116.448 -13599 GPRESSURE: 3367800 446.595 -3.84005 -120.366 -134.496 832.534 101.903 -209.036 -19.7221 -977.171 PRESSAVG: 3367800 681.921 -178.677 -106.318 -178.677 589.845 -39.7293 -95.7585 -34.6244 -1263.26 GPRESSAVG: 3367800 685.678 -190.392 -118.447 -162.578 595.566 -38.5058 -95.1132 -41.1076 -1274.11 ENERGY: 3367800 6495.3002 12120.2150 4947.9261 242.1112 -113726.6639 1120.3643 0.9961 0.0000 35407.4482 -53392.3029 310.2180 -88799.7511 -53202.3269 309.4181 -12469.2921 100.6524 454402.7012 2.8351 2.3794 SMD 3367900 -14.9342 -3.67057 -28.4488 0 -0 51.3607 PRESSURE: 3367900 -11914.2 -528.265 202.976 -528.265 -12058 340.178 208.942 340.047 -13581.2 GPRESSURE: 3367900 763.728 -493.234 171.168 -430.487 352.539 195.104 154.679 139.822 -1246.95 PRESSAVG: 3367900 727.588 -236.582 -34.3136 -236.582 370.891 -49.6338 -27.5416 -45.7307 -1101.27 GPRESSAVG: 3367900 716.001 -225.723 -35.2762 -228.156 369.422 -61.4685 -27.0784 -44.3371 -1101.72 ENERGY: 3367900 6515.6272 12251.8632 4974.8605 258.9264 -113878.4363 1406.0881 1.8792 0.0000 35099.6292 -53369.5625 307.5211 -88469.1917 -53198.1105 308.2290 -12517.8343 -43.5609 454962.3282 -0.9318 -5.4312 SMD 3368000 -14.7299 -3.69419 -28.4829 0 -0 62.8543 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3368000 -11509.7 70.3471 104.801 70.3471 -11874.8 2.13546 105.95 -10.4729 -13085.1 GPRESSURE: 3368000 1094.84 -115.34 117.017 110.304 572.908 71.6096 -59.1452 -14.8608 -713.271 PRESSAVG: 3368000 658.305 -167.257 19.375 -167.257 483.585 143.827 21.5083 136.269 -1146.21 GPRESSAVG: 3368000 659.022 -175.999 26.3195 -172.919 483.364 151.787 19.2948 133.207 -1151.2 TIMING: 3368000 CPU: 48391.7, 0.0229084/step Wall: 48391.7, 0.0229084/step, 24.7602 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3368000 6362.6893 12259.6178 4900.2425 259.4325 -114066.9576 1611.5448 1.3969 0.0000 35343.1743 -53328.8594 309.6549 -88672.0338 -53145.1800 309.3679 -12156.5302 318.1588 455069.7592 -1.4401 -2.9379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3368000 WRITING COORDINATES TO DCD FILE AT STEP 3368000 WRITING COORDINATES TO RESTART FILE AT STEP 3368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3368000 FINISHED WRITING RESTART VELOCITIES SMD 3368100 -14.4896 -3.86281 -28.3596 0 -0 19.6703 PRESSURE: 3368100 -11524 -190.765 401.357 -190.765 -12383.2 -189.156 409.412 -206.883 -13743.3 GPRESSURE: 3368100 638.382 -53.0814 119.843 -146.514 -57.9419 -44.8269 42.5427 120.425 -1730.4 PRESSAVG: 3368100 774.232 -189.003 -50.3342 -189.003 530.655 -19.1465 -45.8507 -36.8517 -1267.93 GPRESSAVG: 3368100 772.546 -178.581 -58.9359 -191.149 519.355 -26.5732 -44.4453 -29.0822 -1255.63 ENERGY: 3368100 6403.2415 12258.5898 4998.5552 263.5541 -113792.1457 1163.1210 1.5047 0.0000 35358.0572 -53345.5220 309.7853 -88703.5793 -53160.0622 308.9342 -12550.1510 -383.3208 454837.6265 12.3177 12.0887 SMD 3368200 -14.7057 -3.72841 -28.4056 0 -0 35.3055 PRESSURE: 3368200 -10930.2 -154.786 5.57815 -154.786 -11507.7 -139.392 16.1826 -155.322 -12984 GPRESSURE: 3368200 1119.14 -143.722 91.8763 -136.16 745.125 -290.711 92.4364 -35.9802 -1000.35 PRESSAVG: 3368200 733.995 -72.1059 68.9479 -72.1059 416.554 -111.603 77.9603 -128.962 -1179.52 GPRESSAVG: 3368200 738.245 -70.651 73.9088 -78.2607 429.565 -121.529 74.1303 -126.593 -1181.09 ENERGY: 3368200 6463.7328 12263.7177 4984.4954 254.9516 -113910.2629 1515.7413 1.9442 0.0000 35166.0644 -53259.6156 308.1032 -88425.6799 -53076.5590 309.1634 -11807.3176 287.9720 454913.7798 -9.6568 -4.4284 SMD 3368300 -14.6749 -3.96941 -28.3439 0 -0 13.5166 PRESSURE: 3368300 -11138.5 -239.966 -379.419 -239.966 -11959.4 15.7734 -382.143 0.517453 -13259.9 GPRESSURE: 3368300 1107.48 -193.498 -32.264 -152.065 342.268 4.16571 -65.4584 38.9912 -1151.92 PRESSAVG: 3368300 768.565 -37.6314 108.161 -37.6314 323.981 -81.114 112.605 -101.071 -1105.67 GPRESSAVG: 3368300 780.652 -45.3351 106.183 -27.3608 315.498 -67.9733 117.837 -110.012 -1107.55 ENERGY: 3368300 6578.2184 12217.0135 5024.6612 253.2787 -113739.0694 1351.7753 1.5514 0.0000 35187.3827 -53125.1883 308.2900 -88312.5709 -52939.7970 309.4109 -12119.2660 99.2754 455709.0344 -4.3731 -3.8009 SMD 3368400 -15.152 -4.19654 -28.1589 0 0 -51.1015 PRESSURE: 3368400 -11426.1 -492.397 -200.215 -492.397 -11555.2 -103.956 -196.343 -123.824 -12969.3 GPRESSURE: 3368400 611.118 -362.962 -153.127 -280.114 514.923 -53.9409 -104.351 -116.946 -932.967 PRESSAVG: 3368400 731.275 -82.8259 -6.74433 -82.8259 462.553 -51.5944 -7.86272 -70.8035 -1093.99 GPRESSAVG: 3368400 718.339 -76.123 -6.08855 -72.1064 469.438 -44.4174 -6.39496 -71.448 -1089.6 ENERGY: 3368400 6491.4584 12274.1790 4998.6865 266.2197 -113509.8765 1195.3488 1.4793 0.0000 35195.9501 -53086.5547 308.3650 -88282.5048 -52904.1986 309.2436 -11983.5116 64.3578 456644.7713 33.2786 32.7241 SMD 3368500 -15.0932 -3.79102 -28.0328 0 0 -95.2466 PRESSURE: 3368500 -11706.4 -107.541 -184.913 -107.541 -11603.8 25.9974 -179.303 15.3248 -12717.4 GPRESSURE: 3368500 672.483 -8.60294 -133.083 -94.1 752.464 144.87 -201.797 251.742 -730.793 PRESSAVG: 3368500 562.261 -75.0653 38.5136 -75.0653 427.328 -87.1661 45.0597 -100.031 -1032.98 GPRESSAVG: 3368500 568.732 -74.1064 44.4278 -98.5758 433.135 -100.027 40.4833 -101.104 -1041.84 ENERGY: 3368500 6476.8356 12331.8055 4932.0748 255.7954 -113458.6211 1323.4567 0.8751 0.0000 35116.2044 -53021.5736 307.6663 -88137.7780 -52836.3063 308.9854 -12009.2158 231.3850 455873.4529 -14.4634 -13.3239 SMD 3368600 -15.1946 -4.11161 -27.7704 0 0 -186.744 PRESSURE: 3368600 -12144 -246.163 88.0183 -246.163 -12174.7 -66.0515 97.2315 -74.9845 -12883.8 GPRESSURE: 3368600 313.107 -153.836 6.41917 -115.272 110.174 60.0327 145.632 -8.66843 -933.582 PRESSAVG: 3368600 622.788 -74.9412 -84.5362 -74.9412 391.652 -26.5645 -76.2286 -34.4338 -1001.82 GPRESSAVG: 3368600 627.512 -88.2716 -86.7614 -76.014 392.06 -25.4382 -77.3843 -34.2074 -998.745 ENERGY: 3368600 6472.3245 12228.3803 4973.4196 261.7314 -113246.9113 965.3796 0.7280 0.0000 35344.8621 -53000.0858 309.6697 -88344.9479 -52811.9312 310.2035 -12400.8758 -170.1002 456028.9535 4.2057 6.9422 SMD 3368700 -14.8907 -3.80391 -28.0494 0 0 -90.1678 PRESSURE: 3368700 -11616.6 -489.619 -119.886 -489.619 -12510.3 234.808 -112.103 222.481 -13046.8 GPRESSURE: 3368700 633.589 -134.25 80.658 -223.256 34.7859 139.878 -52.3605 110.449 -1017.77 PRESSAVG: 3368700 736.122 -85.7893 -58.372 -85.7893 280.044 24.2918 -49.8921 13.6025 -1033.74 GPRESSAVG: 3368700 726.211 -76.974 -59.2408 -73.4994 270.894 24.2885 -41.7049 18.7049 -1025.97 ENERGY: 3368700 6461.5209 12191.4304 4987.7622 247.2695 -113291.7620 1094.8054 1.1205 0.0000 35353.6950 -52954.1582 309.7471 -88307.8532 -52760.9369 309.9305 -12391.2387 -116.4659 454594.2321 -5.8569 -9.6207 SMD 3368800 -14.6424 -3.70101 -28.2323 0 0 -26.9922 PRESSURE: 3368800 -11995.8 -31.778 -92.6807 -31.778 -11961.5 19.8697 -88.3922 12.4489 -13975.4 GPRESSURE: 3368800 427.763 45.2315 23.3048 78.6231 439.053 -55.6077 -13.956 -135.918 -1624.07 PRESSAVG: 3368800 614.438 -22.8707 73.197 -22.8707 371.663 -5.26944 78.4238 -12.1896 -1057.07 GPRESSAVG: 3368800 616.548 -25.1268 80.793 -27.9707 377.674 -8.6927 76.5507 -6.40911 -1060.02 ENERGY: 3368800 6499.1131 12388.0716 5021.3525 252.2657 -113375.6241 1006.3365 0.7672 0.0000 35307.9860 -52899.7317 309.3466 -88207.7176 -52706.2891 310.1720 -12644.2411 -252.4179 454290.6682 -23.6563 -21.9330 SMD 3368900 -14.878 -3.73919 -28.3278 0 -0 5.84599 PRESSURE: 3368900 -11342.3 119.803 -27.2573 119.803 -12448.2 -17.1107 -19.9727 -18.9638 -13232.7 GPRESSURE: 3368900 759.359 -46.4996 -38.917 213.359 317.101 81.0623 -167.579 -247.238 -898.113 PRESSAVG: 3368900 729.757 -72.711 78.9663 -72.711 338.109 -69.8736 84.31 -72.99 -1018.31 GPRESSAVG: 3368900 731.461 -64.8436 73.4642 -78.65 340.145 -54.4966 78.9409 -81.2254 -1024.28 ENERGY: 3368900 6397.6689 12290.6440 5039.8819 262.3287 -113921.5499 1310.0704 0.6459 0.0000 35532.8621 -53087.4479 311.3168 -88620.3100 -52894.7859 310.7760 -12341.0383 59.4491 453570.2282 16.5190 15.7739 SMD 3369000 -14.6079 -3.90577 -28.0968 0 0 -74.7436 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3369000 -11518.2 -64.208 28.2225 -64.208 -11885.9 158.055 31.0123 143.172 -12797.6 GPRESSURE: 3369000 886.098 -153.133 53.3461 -87.3811 560.877 57.9829 -34.3705 -185.705 -458.821 PRESSAVG: 3369000 767.23 -70.8403 11.424 -70.8403 295.727 2.92506 16.0294 -4.87342 -1093.11 GPRESSAVG: 3369000 764.854 -79.0371 7.58059 -60.7655 293.685 -3.10107 21.7705 -8.47513 -1086.96 TIMING: 3369000 CPU: 48414.7, 0.0230175/step Wall: 48414.7, 0.0230175/step, 24.8717 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3369000 6434.8902 12272.5015 5049.3621 255.4691 -113493.3230 1172.0444 0.6652 0.0000 35283.8048 -53024.5855 309.1348 -88308.3904 -52831.4712 310.5992 -12067.2380 329.3849 454020.1537 -10.0527 -9.4736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3369000 WRITING COORDINATES TO DCD FILE AT STEP 3369000 WRITING COORDINATES TO RESTART FILE AT STEP 3369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3369000 FINISHED WRITING RESTART VELOCITIES SMD 3369100 -14.0865 -3.948 -27.8361 0 0 -165.674 PRESSURE: 3369100 -11732.7 -43.5827 252.069 -43.5827 -12124.6 14.4831 261.482 3.7785 -13580.6 GPRESSURE: 3369100 566.214 -96.2893 64.4497 -150.743 275.279 -77.7465 122.914 -159.876 -1448.66 PRESSAVG: 3369100 675.499 -20.5174 58.241 -20.5174 469.34 -57.1905 61.5669 -70.3563 -984.908 GPRESSAVG: 3369100 690.098 -15.4112 64.4717 -26.814 466.187 -70.4964 58.3136 -66.3344 -995.846 ENERGY: 3369100 6522.3571 12301.9170 4989.5552 259.1342 -113566.3325 1117.1578 1.3993 0.0000 35416.5742 -52958.2377 310.2980 -88374.8119 -52775.7931 309.5572 -12479.3063 -202.3890 454811.3345 53.3104 53.4797 SMD 3369200 -14.2369 -4.04265 -27.9733 0 0 -118.368 PRESSURE: 3369200 -11294.5 -104.797 -23.5245 -104.797 -11926.4 -33.1077 -14.0646 -32.0481 -13310.4 GPRESSURE: 3369200 974.114 156.09 -35.6475 -12.9287 511.233 -58.8071 9.29366 72.6796 -1178.45 PRESSAVG: 3369200 795.644 -44.4731 30.6095 -44.4731 353.429 -25.7666 40.5062 -28.9964 -1201.55 GPRESSAVG: 3369200 788.834 -51.7574 21.7237 -33.9118 355.512 -16.3662 31.0561 -28.7584 -1201.11 ENERGY: 3369200 6460.1737 12369.1228 5030.4400 255.6334 -113811.5236 1315.6384 1.1269 0.0000 35413.9838 -52965.4046 310.2753 -88379.3884 -52783.3254 310.4909 -12177.1090 102.2992 453930.4965 -17.4910 -18.9229 SMD 3369300 -14.3992 -4.1196 -28.4132 0 -0 34.1084 PRESSURE: 3369300 -12035 -369.591 -81.0424 -369.591 -11238.6 -210.037 -76.0136 -217.769 -13331.5 GPRESSURE: 3369300 532.508 -194.285 78.0694 -215.99 846.827 -13.7014 87.9475 -300.346 -873.383 PRESSAVG: 3369300 793.713 -84.2449 69.3144 -84.2449 451.989 9.77954 75.3552 6.72861 -1248.87 GPRESSAVG: 3369300 796.3 -83.3338 73.9426 -91.9448 443.534 6.00991 80.9977 8.66465 -1235.44 ENERGY: 3369300 6464.6187 12359.9695 4967.9801 260.7022 -113692.1829 1282.2580 0.6931 0.0000 35461.3790 -52894.5823 310.6905 -88355.9613 -52708.5877 310.4630 -12201.6985 168.6506 454304.6238 -1.0571 1.4645 SMD 3369400 -14.1194 -3.84906 -28.6598 0 -0 119.445 PRESSURE: 3369400 -11669.7 -261.38 349.981 -261.38 -12074.6 -210.06 350.391 -226.121 -13605.8 GPRESSURE: 3369400 475.414 -189.799 145.796 -228.216 -169.73 -59.7639 121.165 1.93164 -1315.21 PRESSAVG: 3369400 691.054 -153.397 -10.2245 -153.397 508.986 -87.9444 -6.4996 -101.448 -1185.73 GPRESSAVG: 3369400 685.71 -149.3 -15.9819 -149.935 506.772 -81.7462 1.34154 -105.456 -1186.45 ENERGY: 3369400 6487.4444 12433.9743 4960.5440 256.1302 -113482.8105 1181.9044 1.3511 0.0000 35227.6135 -52933.8487 308.6424 -88161.4621 -52744.6344 309.5311 -12450.0335 -336.5080 454620.0687 4.7700 2.0097 SMD 3369500 -14.0689 -4.01819 -28.3361 0 -0 6.64431 PRESSURE: 3369500 -11600.2 -114.869 163.01 -114.869 -11928 -36.3312 169.465 -51.3411 -13661.7 GPRESSURE: 3369500 842.962 -29.5143 16.7992 120.102 446.859 -46.0642 -35.1301 -5.5299 -1070.34 PRESSAVG: 3369500 868.091 -110.71 0.405145 -110.71 421.104 -1.35676 3.01793 -19.191 -1264.59 GPRESSAVG: 3369500 867.061 -108.963 7.95082 -121.816 426.518 5.47058 -4.12462 -25.0374 -1268.67 ENERGY: 3369500 6503.9732 12362.2397 5009.7669 253.2000 -113627.5780 1199.0532 2.5262 0.0000 35345.3636 -52951.4551 309.6741 -88296.8187 -52762.7937 309.9151 -12396.6278 73.1607 454881.8693 8.2014 8.3045 SMD 3369600 -13.8818 -4.22785 -27.8869 0 0 -149.765 PRESSURE: 3369600 -11032.8 -99.9958 383.629 -99.9958 -11604.2 -301.57 391.055 -314.412 -13750.1 GPRESSURE: 3369600 1313.89 -207.499 119.513 67.806 739.091 -276.521 270.26 -87.4651 -1158.45 PRESSAVG: 3369600 886.666 -13.0107 -24.0131 -13.0107 385.424 31.1071 -19.7133 15.1172 -1196.74 GPRESSAVG: 3369600 889.105 -21.9751 -27.8608 -0.0077198 384.39 30.2786 -9.77009 15.961 -1197.05 ENERGY: 3369600 6475.4801 12348.9123 5040.7906 255.3804 -113736.0734 1312.2419 1.6618 0.0000 35432.1519 -52869.4543 310.4345 -88301.6062 -52688.2273 310.3423 -12129.0613 298.1776 454286.9412 25.1157 25.4808 SMD 3369700 -14.2125 -4.19593 -28.018 0 0 -104.552 PRESSURE: 3369700 -11444.1 -160.605 89.9447 -160.605 -11454.6 -172.393 93.4586 -181.794 -13653.4 GPRESSURE: 3369700 889.681 -123.956 65.0947 -251.264 654.377 -241.306 281.41 23.5242 -1235.3 PRESSAVG: 3369700 874.436 -158.754 110.139 -158.754 452.678 -38.6358 117.045 -47.4724 -1256.84 GPRESSAVG: 3369700 860.821 -154.98 113.849 -168.273 453.364 -46.7606 103.613 -34.2798 -1254.19 ENERGY: 3369700 6559.5182 12391.5187 5041.2781 247.5948 -113860.4724 1385.2827 0.8743 0.0000 35308.1506 -52926.2550 309.3481 -88234.4056 -52743.9766 310.4570 -12183.9951 102.9203 453252.4694 23.4233 19.9970 SMD 3369800 -14.3925 -4.39462 -28.3031 0 0 -5.88694 PRESSURE: 3369800 -11297.2 51.5246 53.6161 51.5246 -12097.7 -244.328 47.753 -256.68 -13289.6 GPRESSURE: 3369800 883.508 -2.79693 60.5902 262.812 -119.838 -118.814 -81.2658 -117.22 -1005.69 PRESSAVG: 3369800 845.376 -121.337 24.5363 -121.337 386.942 -43.1932 21.9834 -55.2165 -1237.3 GPRESSAVG: 3369800 852.139 -116.182 20.9261 -113.511 388.611 -47.0225 14.117 -64.4603 -1243.15 ENERGY: 3369800 6454.9312 12291.6671 5052.2722 261.6562 -113488.1358 1185.7231 0.8984 0.0000 35306.0032 -52934.9843 309.3292 -88240.9875 -52749.5865 310.1376 -12228.1774 -80.6719 453705.9141 -1.6619 -0.7989 SMD 3369900 -14.3592 -4.18147 -28.0311 0 0 -100.695 PRESSURE: 3369900 -11232.5 -81.3418 -192.842 -81.3418 -11417.3 128.774 -195.52 107.489 -13252.8 GPRESSURE: 3369900 861.83 -146.833 -166.32 83.3442 573.935 160.39 78.3389 93.6555 -1006.27 PRESSAVG: 3369900 809.002 -97.1184 153.103 -97.1184 414.955 -44.6607 148.46 -61.2571 -1210.9 GPRESSAVG: 3369900 805.99 -91.5967 153.27 -102.705 414.167 -44.4758 155.791 -56.5637 -1204.3 ENERGY: 3369900 6371.6703 12497.9927 5000.7650 248.4058 -113303.5917 1194.6421 1.2487 0.0000 34968.6671 -53020.1999 306.3737 -87988.8670 -52829.1220 309.1839 -11967.5025 143.1639 454655.5237 4.3528 5.2852 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3370000 -14.1688 -4.11945 -27.7633 0 0 -194.103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3370000 -11976.1 -366.886 242.458 -366.886 -12251.1 250.435 242.204 233.855 -13808.2 GPRESSURE: 3370000 280.935 -166.46 189.362 -214.581 -5.04175 152.019 171.341 59.8603 -1619.75 PRESSAVG: 3370000 723.243 -162.104 100.548 -162.104 385.186 -26.9271 99.3015 -43.2175 -1063.89 GPRESSAVG: 3370000 723.295 -175.713 91.4048 -161.218 385.794 -27.1704 105.255 -42.652 -1070.34 TIMING: 3370000 CPU: 48437.8, 0.0230945/step Wall: 48437.8, 0.0230945/step, 24.9485 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370000 6450.9597 12284.1320 4988.8960 252.3578 -113169.8277 914.9418 1.1641 0.0000 35251.0447 -53026.3315 308.8477 -88277.3763 -52845.7304 308.9629 -12678.4711 -447.9520 455931.4349 14.8451 12.9156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3370000 WRITING COORDINATES TO DCD FILE AT STEP 3370000 WRITING COORDINATES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART VELOCITIES SMD 3370100 -14.0211 -3.82325 -27.9745 0 0 -121.063 PRESSURE: 3370100 -11242.8 -383.116 235.962 -383.116 -11306 511.812 230.025 496.535 -13156.9 GPRESSURE: 3370100 817.81 -344.592 67.2062 -185.726 649.036 327.215 147.972 245.829 -794.222 PRESSAVG: 3370100 660.066 -69.5644 180.152 -69.5644 480.699 57.9626 177.475 41.8929 -1168.2 GPRESSAVG: 3370100 661.512 -59.904 193.821 -65.401 479.936 61.5074 159.343 36.7542 -1169.11 ENERGY: 3370100 6381.1410 12356.4610 5013.8854 245.8076 -113512.9888 1134.2420 1.3832 0.0000 35356.0834 -53023.9853 309.7680 -88380.0686 -52837.8350 309.2641 -11901.9179 224.2079 455720.0392 -9.1451 -9.2194 SMD 3370200 -14.0766 -3.83929 -28.0447 0 0 -97.0172 PRESSURE: 3370200 -11466.9 27.1059 -35.9694 27.1059 -11247 99.946 -28.7205 86.1506 -14216.8 GPRESSURE: 3370200 601.838 117.036 2.76234 1.15997 637.701 188.933 194.726 161.912 -1795.52 PRESSAVG: 3370200 695.705 37.3001 120.494 37.3001 485.764 -7.15874 119.009 -25.2179 -1249.2 GPRESSAVG: 3370200 704.693 30.7994 112.763 40.0071 477.166 -4.08411 133.946 -15.2767 -1244.11 ENERGY: 3370200 6376.1728 12350.4094 5004.5543 248.0984 -113332.2583 1026.0530 1.0788 0.0000 35310.0135 -53015.8781 309.3644 -88325.8916 -52828.1474 309.9172 -12310.2357 -185.3256 455511.1634 -22.5756 -20.7487 SMD 3370300 -14.0404 -3.85362 -27.7584 0 0 -196.833 PRESSURE: 3370300 -11573.1 290.079 131.338 290.079 -11591.2 -225.62 137.77 -244.241 -13373.8 GPRESSURE: 3370300 822.619 303.488 136.714 223.531 786.756 83.8267 176.06 -167.06 -1443.53 PRESSAVG: 3370300 696.318 97.8208 105.616 97.8208 480.424 76.4693 110.8 60.6798 -1219.19 GPRESSAVG: 3370300 688.408 99.9155 105.021 86.9216 485.103 70.3446 115.689 52.1645 -1218.25 ENERGY: 3370300 6530.5789 12258.8100 4982.5867 250.2400 -113533.4451 1223.8167 1.0907 0.0000 35329.9521 -52956.3698 309.5391 -88286.3220 -52775.1066 310.0912 -12179.3673 55.2822 454744.3041 -14.1506 -14.9121 SMD 3370400 -14.1727 -4.42499 -27.6735 0 0 -226.69 PRESSURE: 3370400 -10649.2 -95.4315 313.931 -95.4315 -11649.3 -423.57 314.886 -432.763 -12924.4 GPRESSURE: 3370400 1658.92 -19.5006 184.94 -196.323 736.616 -42.0265 134.985 -30.7589 -585.304 PRESSAVG: 3370400 689.293 -58.7566 189.6 -58.7566 376.485 3.49006 192.743 -8.52018 -1004.56 GPRESSAVG: 3370400 686.964 -63.1919 195.954 -57.8931 386.391 6.82442 183.912 -13.5037 -1010.07 ENERGY: 3370400 6416.1402 12250.9306 5009.5199 245.5845 -113320.5422 1151.9279 0.3774 0.0000 35343.7213 -52902.3404 309.6597 -88246.0617 -52714.1779 309.8029 -11740.9624 603.4103 454823.9381 20.4046 21.0943 SMD 3370500 -13.6553 -4.22813 -27.9197 0 0 -141.509 PRESSURE: 3370500 -11670.3 -140.689 -30.467 -140.689 -11950.8 -72.1001 -21.0425 -82.6548 -13276 GPRESSURE: 3370500 310.297 -174.398 24.5777 -178.194 -30.144 114.943 23.4333 146.703 -1205.61 PRESSAVG: 3370500 709.091 -49.5836 162.477 -49.5836 339.402 5.2745 167.126 -8.44277 -1081.66 GPRESSAVG: 3370500 713.745 -48.366 156.317 -42.3036 330.2 -0.233456 175.989 1.55725 -1082.01 ENERGY: 3370500 6396.2063 12394.7627 4970.3667 248.2986 -112981.0104 810.9202 1.3760 0.0000 35253.4706 -52905.6093 308.8690 -88159.0798 -52714.5563 310.2378 -12299.0411 -308.4844 456392.7639 -11.0557 -12.6870 SMD 3370600 -13.5783 -4.70818 -28.0019 0 0 -113.276 PRESSURE: 3370600 -11686.5 -295.508 29.6187 -295.508 -12326.3 -56.1098 36.5161 -67.0092 -13175.2 GPRESSURE: 3370600 542.62 -253.521 -35.7521 -156.636 193.756 -47.3599 239.625 -88.2107 -872.024 PRESSAVG: 3370600 737.405 -96.7781 -18.0483 -96.7781 416.766 60.937 -10.7424 50.29 -1066.8 GPRESSAVG: 3370600 748.475 -99.8696 -12.749 -95.9683 414.556 62.8882 -8.54429 43.699 -1062.71 ENERGY: 3370600 6463.8112 12282.8882 5028.2661 255.1907 -113641.3813 1315.5560 1.6647 0.0000 35319.4195 -52974.5849 309.4468 -88294.0044 -52783.8356 309.2816 -12396.0170 -45.2160 455724.3521 29.1236 33.4400 SMD 3370700 -13.7511 -4.08859 -27.771 0 0 -193.853 PRESSURE: 3370700 -11504.3 -338.679 -144.278 -338.679 -11826.5 -278.388 -133.811 -298.29 -13185.5 GPRESSURE: 3370700 614.749 -510.118 -214.375 -329.278 621.233 -185.774 9.94574 -122.616 -1009.17 PRESSAVG: 3370700 801.873 -82.977 83.8646 -82.977 374.676 93.3366 91.3748 76.5466 -1151.43 GPRESSAVG: 3370700 794.175 -77.0941 88.7393 -84.3424 383.561 102.993 86.0296 72.5957 -1152.75 ENERGY: 3370700 6445.8642 12357.2883 5024.2697 264.2559 -113410.8426 1242.4667 1.2563 0.0000 35165.6903 -52909.7511 308.0999 -88075.4414 -52726.8501 310.0486 -12172.1198 75.6051 455816.0697 8.3742 8.3303 SMD 3370800 -14.0239 -3.94478 -28.0948 0 0 -81.7113 PRESSURE: 3370800 -11127.8 148.812 -556.853 148.812 -12415.9 -48.0578 -545.121 -59.6033 -12896 GPRESSURE: 3370800 1200.75 68.0159 -485.942 159.342 402.909 -10.4925 -422.179 -18.9452 -1016.68 PRESSAVG: 3370800 637.891 -32.765 -13.0301 -32.765 338.275 46.9077 -2.36545 29.9941 -1084.06 GPRESSAVG: 3370800 633.264 -41.5636 -19.434 -36.2582 339.095 36.278 4.28784 29.8158 -1076.47 ENERGY: 3370800 6511.0352 12201.9457 5003.0630 237.0664 -113624.1914 1501.9652 0.8740 0.0000 35198.5765 -52969.6654 308.3880 -88168.2419 -52789.5688 309.8920 -12146.5519 195.6620 455785.7712 -35.9662 -34.7040 SMD 3370900 -14.0885 -4.4297 -27.8006 0 0 -184.256 PRESSURE: 3370900 -11572.1 -487.056 -99.7348 -487.056 -12288.4 -103.188 -77.0774 -114.736 -13449.8 GPRESSURE: 3370900 695.365 -369.567 82.548 -383.441 221.541 -160.194 154.389 -46.2837 -1317.46 PRESSAVG: 3370900 798.965 -82.1003 -72.7977 -82.1003 316.364 -63.6785 -52.9761 -74.4778 -1048.31 GPRESSAVG: 3370900 802.695 -70.6588 -75.2295 -83.0328 311.491 -58.6071 -63.7325 -71.0065 -1050.37 ENERGY: 3370900 6347.9293 12275.5674 5046.5399 262.6643 -113558.9085 1357.0762 2.1174 0.0000 35294.7010 -52972.3129 309.2302 -88267.0140 -52780.3072 308.9183 -12436.7552 -133.5165 455956.1156 22.3401 21.2729 SMD 3371000 -14.0682 -4.49038 -27.7875 0 0 -189.16 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3371000 -11784.3 -395.146 -62.9551 -395.146 -12252.3 49.0535 -45.2798 40.7218 -13444 GPRESSURE: 3371000 557.826 -337.078 -38.2365 -236.03 38.4863 62.3412 86.2336 -4.75027 -1135.94 PRESSAVG: 3371000 807.604 -231.52 4.06502 -231.52 338.721 25.4307 21.042 14.4054 -1076.98 GPRESSAVG: 3371000 806.971 -236.836 12.7479 -226.796 328.492 21.6505 22.4444 15.4229 -1076.89 TIMING: 3371000 CPU: 48461, 0.0231717/step Wall: 48461, 0.0231717/step, 25.0254 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3371000 6366.8722 12365.5944 4990.3375 246.1191 -113302.0925 1226.6611 1.7661 0.0000 35130.2810 -52974.4611 307.7897 -88104.7422 -52788.2069 309.6554 -12493.5173 -179.8748 456111.2326 23.1147 19.5261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3371000 WRITING COORDINATES TO DCD FILE AT STEP 3371000 WRITING COORDINATES TO RESTART FILE AT STEP 3371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3371000 FINISHED WRITING RESTART VELOCITIES SMD 3371100 -14.1064 -4.44825 -28.1102 0 0 -77.4089 PRESSURE: 3371100 -10886.2 -366.597 176.814 -366.597 -11973.8 15.5815 185.017 7.59253 -13142.2 GPRESSURE: 3371100 1392.67 -66.5199 104.644 -170.945 586.63 -27.0959 2.0675 -57.5133 -676.643 PRESSAVG: 3371100 789.562 -184.897 -88.7625 -184.897 366.497 -15.7861 -76.0165 -25.3271 -1200.21 GPRESSAVG: 3371100 786.743 -182.128 -96.996 -183.25 369.279 -13.4573 -68.4016 -26.8165 -1207.04 ENERGY: 3371100 6473.4899 12216.0240 5032.8070 246.2296 -113570.4707 1512.7897 1.3534 0.0000 35166.3894 -52921.3877 308.1060 -88087.7770 -52736.8800 308.6647 -12000.7206 434.2187 454382.2751 -14.7163 -17.0048 SMD 3371200 -13.6528 -4.36393 -28.1359 0 0 -68.8247 PRESSURE: 3371200 -11397.3 -282.343 172.885 -282.343 -12007.6 23.8566 179.992 14.8712 -13439.1 GPRESSURE: 3371200 763.399 -79.3642 137.116 -71.6415 433.694 -70.3428 244.271 40.7008 -1240.58 PRESSAVG: 3371200 720.176 -132.967 0.857921 -132.967 352.834 -49.3415 9.03263 -60.9154 -1032.43 GPRESSAVG: 3371200 715.683 -132.976 4.45675 -127.358 364.872 -51.6283 -4.24197 -51.5249 -1029.17 ENERGY: 3371200 6348.3835 12346.4012 5042.0841 251.5396 -113254.5640 1105.0533 0.9407 0.0000 35180.8542 -52979.3073 308.2328 -88160.1615 -52789.5088 309.7465 -12281.3196 -14.4971 455590.1674 13.5267 17.1276 LDB: ============= START OF LOAD BALANCING ============== 48473.3 LDB: ============== END OF LOAD BALANCING =============== 48473.3 SMD 3371300 -13.6327 -4.45941 -28.2387 0 0 -33.4645 PRESSURE: 3371300 -11089.6 -73.399 52.1236 -73.399 -11871 251.15 53.3198 232.108 -13276.6 GPRESSURE: 3371300 1011.57 131.68 -39.5743 -141.55 457.311 129.625 162.827 335.755 -1265.49 PRESSAVG: 3371300 775.992 -18.2657 -12.1176 -18.2657 271.746 -40.2486 -6.34206 -55.1458 -1124.63 GPRESSAVG: 3371300 785.244 -11.1225 -15.8185 -29.3976 259.678 -40.8541 -0.0867422 -53.1823 -1122.41 ENERGY: 3371300 6490.1848 12349.3463 5031.0263 263.2725 -113564.1131 1386.2741 1.0432 0.0000 35009.7704 -53033.1955 306.7338 -88042.9659 -52854.0687 309.1702 -12079.0603 67.7981 455094.1194 -25.6312 -25.8306 LDB: ============= START OF LOAD BALANCING ============== 48475.6 LDB: TIME 48475.6 LOAD: AVG 1.50227 MAX 1.54656 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2196 LDB: TIME 48475.6 LOAD: AVG 1.50227 MAX 1.54656 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2196 LDB: ============== END OF LOAD BALANCING =============== 48475.6 SMD 3371400 -13.5371 -4.34427 -28.0727 0 0 -91.4694 PRESSURE: 3371400 -11490.3 69.7157 -41.1572 69.7157 -12193.8 -413.75 -37.9627 -433.97 -13521.1 GPRESSURE: 3371400 786.149 48.0891 -102.863 -73.7446 89.3651 -408.073 -202.482 -174.743 -1305.66 PRESSAVG: 3371400 719.577 -4.16696 -89.5841 -4.16696 419.865 -96.394 -87.7627 -118.77 -1072.78 GPRESSAVG: 3371400 724.625 -18.6128 -80.2504 -8.07857 422.264 -94.5197 -78.6515 -127.159 -1076.08 ENERGY: 3371400 6495.8257 12217.7826 4937.9582 272.8739 -113419.4679 1184.2272 1.3723 0.0000 35293.0371 -53016.3909 309.2156 -88309.4280 -52835.3656 309.2719 -12401.6990 -143.3802 454866.2460 22.2213 23.6041 SMD 3371500 -13.7418 -4.86238 -28.1095 0 0 -79.0251 PRESSURE: 3371500 -12220.1 -334.257 579.751 -334.257 -12656.3 -85.2241 589.213 -98.0909 -14221.4 GPRESSURE: 3371500 152.598 -68.4328 272.034 -99.365 -617.843 167.953 205.921 -50.8904 -2181.29 PRESSAVG: 3371500 796.304 -36.467 -27.1893 -36.467 233.375 -107.489 -21.2053 -122.257 -893.947 GPRESSAVG: 3371500 793.34 -23.1826 -32.6744 -33.1434 232.908 -102.204 -34.5818 -119.043 -892.47 ENERGY: 3371500 6470.1777 12231.8821 4996.1788 263.1948 -113120.1317 828.1194 1.5754 0.0000 35293.7719 -53035.2316 309.2221 -88329.0035 -52847.7271 309.5230 -13032.5681 -882.1773 455569.1716 45.2438 44.5926 SMD 3371600 -13.7695 -4.82759 -28.092 0 0 -85.4702 PRESSURE: 3371600 -10748.1 317.046 209.239 317.046 -11144.1 294.507 211.496 290.78 -12311.8 GPRESSURE: 3371600 1419.48 341.76 192.373 148.127 867.772 169.466 141.675 162.216 -268.557 PRESSAVG: 3371600 684.306 -74.1863 -55.1309 -74.1863 353.655 20.4754 -48.1647 11.5932 -1099.46 GPRESSAVG: 3371600 687.533 -85.6988 -57.6499 -74.8354 362.38 14.7885 -45.828 7.46033 -1102.94 ENERGY: 3371600 6261.8661 12324.1900 4982.4880 267.4099 -113792.7581 1543.3688 0.5821 0.0000 35320.8840 -53091.9691 309.4596 -88412.8531 -52900.2659 309.4138 -11401.3564 672.8999 453885.3923 -20.5001 -17.6757 SMD 3371700 -14.2325 -4.19919 -28.2364 0 0 -35.6255 PRESSURE: 3371700 -12015.4 174.554 159.538 174.554 -12614.6 -168.269 161.349 -174.418 -13622.9 GPRESSURE: 3371700 648.708 113.977 64.6754 117.07 -183.433 -142.548 197.558 -176.506 -1123.34 PRESSAVG: 3371700 782.693 59.6141 -44.6763 59.6141 249.479 43.7125 -43.0586 39.4378 -1047.91 GPRESSAVG: 3371700 770.493 65.8895 -35.9452 65.7054 255.941 41.746 -37.6417 47.3733 -1049.11 ENERGY: 3371700 6508.6203 12364.9649 5027.7218 243.7324 -113335.5122 976.1346 0.7199 0.0000 35119.2854 -53094.3329 307.6933 -88213.6183 -52907.2208 308.8035 -12750.9854 -219.3542 454606.2302 -5.2455 -7.5597 SMD 3371800 -14.2953 -4.11956 -28.1175 0 0 -77.3113 PRESSURE: 3371800 -11775.3 325.474 310.74 325.474 -12730.3 -109.489 313.461 -115.757 -13378.6 GPRESSURE: 3371800 871.426 235.886 155.057 245.797 -107.914 17.3111 112.604 52.6448 -1110.94 PRESSAVG: 3371800 790.214 -25.4211 83.7173 -25.4211 224.627 -128.172 86.4548 -137.285 -1041.2 GPRESSAVG: 3371800 785.428 -21.4219 79.537 -29.417 222.032 -123.45 87.6141 -136.565 -1033.64 ENERGY: 3371800 6393.0820 12324.6458 5002.5430 243.2296 -113365.3609 1200.6335 1.6932 0.0000 35111.4600 -53088.0738 307.6248 -88199.5338 -52895.9632 308.9426 -12628.0586 -115.8106 454536.7355 -8.7863 -8.7265 SMD 3371900 -14.5329 -3.94756 -28.1906 0 0 -52.2368 PRESSURE: 3371900 -11318.7 -31.6311 196.587 -31.6311 -11816.5 3.46476 201.598 2.8513 -12875.2 GPRESSURE: 3371900 1032.11 -99.5715 107.763 -20.6292 661.025 -110.685 204.47 -137.106 -944.727 PRESSAVG: 3371900 844.2 8.03314 137.233 8.03314 307.644 24.756 142.641 20.0984 -1108.96 GPRESSAVG: 3371900 843.034 4.75068 130.767 3.94051 305.892 28.9672 134.188 10.2471 -1119.65 ENERGY: 3371900 6314.4395 12295.1632 4982.5751 275.1840 -113512.2491 1259.7671 1.0045 0.0000 35287.9989 -53096.1167 309.1715 -88384.1156 -52906.8144 308.3087 -12003.4769 249.4681 453912.0308 14.2946 9.7587 SMD 3372000 -14.4768 -4.41908 -28.3207 0 0 -7.41639 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3372000 -11167.5 364.132 -366.965 364.132 -11952.6 176.557 -359.368 174.367 -13290 GPRESSURE: 3372000 830.456 17.9278 -84.7626 -93.6772 294.697 53.8659 -79.4502 29.8692 -1236.07 PRESSAVG: 3372000 743.666 19.5693 -25.4608 19.5693 396.285 -30.9374 -19.2547 -31.0116 -1062.37 GPRESSAVG: 3372000 748.348 4.83326 -22.347 23.0746 394.995 -46.7978 -27.8005 -32.9771 -1061.83 TIMING: 3372000 CPU: 48484.1, 0.0231094/step Wall: 48484.1, 0.0231094/step, 24.9517 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3372000 6410.6670 12375.0634 4973.3088 229.9419 -113465.2224 1182.9091 0.7667 0.0000 35185.2610 -53107.3044 308.2714 -88292.5654 -52922.2622 309.3054 -12136.6766 -36.9738 455155.2334 25.8597 27.1715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3372000 WRITING COORDINATES TO DCD FILE AT STEP 3372000 WRITING COORDINATES TO RESTART FILE AT STEP 3372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3372000 FINISHED WRITING RESTART VELOCITIES SMD 3372100 -14.8338 -3.85003 -28.3643 0 -0 7.41343 PRESSURE: 3372100 -10920.4 193.176 -206.916 193.176 -11592 45.6684 -198.853 39.4295 -12750.3 GPRESSURE: 3372100 880.731 -103.945 -112.189 -182.967 597.136 -135.832 -137.266 -121.045 -878.057 PRESSAVG: 3372100 741.086 -68.5173 44.8551 -68.5173 347.001 -44.5727 54.1322 -49.0286 -1085.06 GPRESSAVG: 3372100 748.447 -63.463 52.6604 -71.2437 347.646 -33.1659 63.5262 -46.2593 -1079.17 ENERGY: 3372100 6426.8889 12273.1129 4995.4080 233.7411 -113659.8431 1497.1796 0.9949 0.0000 35142.1292 -53090.3885 307.8935 -88232.5177 -52908.3209 309.4870 -11754.2196 199.9366 455026.3861 1.0103 5.6398 SMD 3372200 -14.5342 -3.94786 -28.5092 0 -0 57.3805 PRESSURE: 3372200 -11107.2 127.863 96.5367 127.863 -12162.9 261.405 104.77 254.203 -12846.9 GPRESSURE: 3372200 1081.95 -4.10165 71.3633 85.5346 47.3537 129.317 269.541 -27.9369 -918.441 PRESSAVG: 3372200 733.151 -155.305 -42.8418 -155.305 366.617 -2.11535 -34.7757 -7.16573 -1073.08 GPRESSAVG: 3372200 730.132 -136.169 -49.3825 -151.879 361.969 -8.92532 -34.3963 -7.37684 -1074.63 ENERGY: 3372200 6421.2375 12321.0363 5010.7803 236.3108 -113692.3163 1312.0244 1.0297 0.0000 35282.8711 -53107.0262 309.1266 -88389.8973 -52921.4612 308.9933 -12039.0047 70.2865 454731.4504 8.8958 5.8248 SMD 3372300 -13.7469 -3.86575 -28.2714 0 0 -25.5627 PRESSURE: 3372300 -11927 -457.82 -17.2627 -457.82 -11946.5 127.919 -13.2622 125.099 -12959.5 GPRESSURE: 3372300 526.941 -390.29 -96.6183 -346.219 324.993 -83.7993 -55.7594 109.801 -1039.75 PRESSAVG: 3372300 731.61 46.0708 77.4695 46.0708 285.028 16.2172 83.9493 6.34456 -1035.31 GPRESSAVG: 3372300 736.414 28.4138 85.5078 48.1851 282.368 19.1876 73.384 9.79679 -1030.85 ENERGY: 3372300 6457.9570 12181.4333 4984.3770 257.9394 -113352.5523 1041.1865 0.2089 0.0000 35339.0643 -53090.3859 309.6189 -88429.4502 -52902.3714 309.8098 -12277.6600 -62.6064 455183.5431 -6.2238 -4.0211 SMD 3372400 -13.3179 -3.41471 -27.6932 0 0 -226.771 PRESSURE: 3372400 -11831.7 -151.255 4.84446 -151.255 -11236.1 39.9572 17.8196 34.0127 -12985.9 GPRESSURE: 3372400 408.127 -2.95383 -179.265 -90.7493 779.787 -43.9374 147.574 5.92824 -991.008 PRESSAVG: 3372400 665.723 -99.3864 46.6798 -99.3864 420.686 -63.8312 55.8808 -66.613 -1113.8 GPRESSAVG: 3372400 673.092 -95.3524 41.3367 -110.03 426.336 -63.9139 56.4564 -68.4081 -1119.2 ENERGY: 3372400 6422.7692 12188.8166 5041.9491 262.4151 -113776.1816 1499.4406 0.7835 0.0000 35231.5372 -53128.4703 308.6768 -88360.0075 -52936.0075 309.3877 -12017.8772 65.6353 453773.1319 -9.1318 -6.5896 SMD 3372500 -13.8126 -3.40234 -27.4745 0 0 -303.093 PRESSURE: 3372500 -11108.1 135.787 -416.625 135.787 -11867.2 140.127 -401.891 137.222 -12854.6 GPRESSURE: 3372500 1025.58 13.4271 -95.4291 50.897 476.807 67.8053 -161.897 -5.35885 -593.114 PRESSAVG: 3372500 669.277 -70.0652 11.9037 -70.0652 527.848 -2.03401 25.7493 -5.03336 -1171.56 GPRESSAVG: 3372500 659.43 -63.7172 6.38048 -65.5348 527.196 -4.30967 39.7793 8.222 -1156.5 ENERGY: 3372500 6487.3826 12233.4296 5014.1116 257.3501 -113736.8588 1339.6677 0.9979 0.0000 35218.0323 -53185.8870 308.5585 -88403.9193 -53006.3897 309.7098 -11943.2984 303.0921 454365.5237 8.5230 10.0416 SMD 3372600 -14.1381 -3.20986 -28.137 0 0 -73.2843 PRESSURE: 3372600 -11546.2 21.853 163.311 21.853 -12205.3 264.902 171.554 252.994 -13401.6 GPRESSURE: 3372600 765.322 -137.117 295.684 -92.0673 98.6049 108.113 230.48 -20.1279 -1025.09 PRESSAVG: 3372600 691.871 -43.5396 150.733 -43.5396 434.408 97.8113 162.339 87.993 -1097.09 GPRESSAVG: 3372600 697.065 -45.4869 154.374 -44.715 431.763 102.69 164.938 77.321 -1103 ENERGY: 3372600 6355.3756 12280.0565 5001.0798 247.2322 -113661.5236 1250.1318 0.9777 0.0000 35282.5534 -53244.1166 309.1238 -88526.6700 -53055.6489 310.1967 -12384.3746 -53.7200 453968.7475 9.7308 8.6086 SMD 3372700 -14.526 -2.96273 -28.0194 0 0 -114.499 PRESSURE: 3372700 -10950.2 31.7021 205.948 31.7021 -11564 168.766 218.763 160.575 -13743.9 GPRESSURE: 3372700 1185.91 77.2714 -41.5953 -8.40936 509.758 325.697 70.164 -17.8714 -1285.55 PRESSAVG: 3372700 737.327 13.6046 11.2637 13.6046 379.209 148.025 30.608 123.8 -1044.38 GPRESSAVG: 3372700 739.892 4.96035 15.3781 16.7962 379.597 146.431 29.514 118.659 -1047.6 ENERGY: 3372700 6444.8921 12300.5099 4966.6863 255.8828 -113441.6103 1137.9676 1.3572 0.0000 35031.1579 -53303.1564 306.9212 -88334.3144 -53116.9914 308.5326 -12086.0547 136.7062 453829.8853 24.0523 23.9624 SMD 3372800 -14.2637 -3.00597 -28.1266 0 0 -77.624 PRESSURE: 3372800 -12129.4 25.5959 -231.64 25.5959 -12487.8 -150.527 -222.813 -167.162 -13695 GPRESSURE: 3372800 673.48 20.4662 -103.427 200.831 27.6734 -123.772 -70.2773 78.3084 -1320.63 PRESSAVG: 3372800 780.553 50.7552 45.8389 50.7552 482.282 -62.6484 56.2386 -75.428 -1165.45 GPRESSAVG: 3372800 788.006 44.0157 34.6465 58.8614 484.445 -61.8509 58.466 -60.9444 -1171.74 ENERGY: 3372800 6529.5861 12257.1169 5008.2570 238.0091 -113842.0700 1326.8425 1.4506 0.0000 35183.8289 -53296.9790 308.2588 -88480.8078 -53108.8648 309.3819 -12770.7184 -206.4915 453889.1161 32.4619 33.5690 SMD 3372900 -13.7824 -3.34887 -27.6943 0 0 -228.133 PRESSURE: 3372900 -12147.2 -264.14 -144.89 -264.14 -11692.9 356.689 -128.407 332.034 -13172.1 GPRESSURE: 3372900 744.042 -164.252 -58.9998 -90.8854 682.012 106.885 45.1436 86.3642 -799.03 PRESSAVG: 3372900 651.056 89.2182 31.4606 89.2182 546.354 29.1779 42.5328 8.00005 -1202.96 GPRESSAVG: 3372900 641.161 103.731 34.3919 92.9101 543.761 30.7949 40.4515 0.549271 -1194.4 ENERGY: 3372900 6346.1162 12283.8551 5039.1874 269.1880 -113708.6340 1222.1618 3.0096 0.0000 35080.1079 -53465.0080 307.3501 -88545.1159 -53272.8255 308.2391 -12337.3949 209.0078 452696.7175 -1.8501 -3.1600 SMD 3373000 -13.772 -3.78193 -27.9942 0 0 -124.289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3373000 -12080.5 139.115 -54.3676 139.115 -12165.7 -263.796 -54.2215 -277.87 -13932.4 GPRESSURE: 3373000 480.534 -22.9457 66.7971 28.8251 261.909 -149.776 71.6401 -159.367 -1558.67 PRESSAVG: 3373000 774.929 38.3212 -22.6008 38.3212 480.648 55.6385 -13.5064 36.9761 -1197.32 GPRESSAVG: 3373000 764.293 41.2164 -11.9203 23.3397 476.241 54.3807 -14.9245 28.2966 -1201.51 TIMING: 3373000 CPU: 48507.1, 0.0229915/step Wall: 48507.1, 0.0229915/step, 24.8181 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3373000 6484.1570 12328.4821 4960.5521 252.5848 -113680.1179 1026.0811 0.9828 0.0000 35021.1751 -53606.1030 306.8338 -88627.2781 -53423.8910 308.2420 -12726.1988 -272.0763 453873.9305 19.4180 13.0077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3373000 WRITING COORDINATES TO DCD FILE AT STEP 3373000 WRITING COORDINATES TO RESTART FILE AT STEP 3373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3373000 FINISHED WRITING RESTART VELOCITIES SMD 3373100 -13.8354 -3.85337 -27.9154 0 0 -152.015 PRESSURE: 3373100 -11506.1 103.881 417.443 103.881 -11939.5 254.543 421.484 247.461 -13119.6 GPRESSURE: 3373100 1022.22 99.7132 232.394 34.3666 482.93 164.697 232.465 299.54 -693.792 PRESSAVG: 3373100 855.602 16.5147 128.346 16.5147 389.524 59.2585 130.528 50.3174 -1187.11 GPRESSAVG: 3373100 857.186 -1.05398 124.328 24.9182 390.795 61.9822 126.175 54.187 -1185.17 ENERGY: 3373100 6391.5161 12235.5348 5000.1950 231.0413 -113654.0149 1132.4332 0.7541 0.0000 35027.4496 -53635.0909 306.8887 -88662.5406 -53452.2155 307.9226 -12188.3751 270.4515 452983.0334 19.3377 20.9356 SMD 3373200 -13.4811 -3.93952 -27.7379 0 0 -214.025 PRESSURE: 3373200 -11187.3 223.903 -317.357 223.903 -11749.9 554.806 -307.411 553.65 -13894.2 GPRESSURE: 3373200 981.556 188.835 -127.16 87.3297 488.192 325.498 -134.142 283.229 -1418.42 PRESSAVG: 3373200 820.846 17.1284 88.7087 17.1284 350.843 203.625 96.1042 200.816 -1285.64 GPRESSAVG: 3373200 821.409 22.5813 80.9477 12.0182 355.497 197.191 102.636 204.164 -1290.01 ENERGY: 3373200 6421.4697 12347.5779 4910.5823 226.9153 -113680.6852 1126.3901 0.7143 0.0000 35147.3777 -53499.6578 307.9395 -88647.0355 -53313.6535 307.4737 -12277.1355 17.1104 454643.4577 -37.9852 -37.7004 SMD 3373300 -13.7423 -3.90235 -27.6835 0 0 -233.292 PRESSURE: 3373300 -11060.8 -122.595 93.0555 -122.595 -12170.4 348.799 98.6485 340.646 -13827.6 GPRESSURE: 3373300 770.354 -3.21183 236.519 -151.183 228.723 186.018 55.1764 9.5582 -1626.39 PRESSAVG: 3373300 811.473 57.6412 25.7749 57.6412 456.468 177.53 34.4769 170.631 -1202.13 GPRESSAVG: 3373300 805.198 66.1135 30.6485 43.665 450.219 174.551 38.8459 164.698 -1207.97 ENERGY: 3373300 6471.7393 12223.3621 4976.2153 237.2067 -113394.0886 860.0366 0.5141 0.0000 35168.0301 -53456.9845 308.1204 -88625.0146 -53268.0683 308.9174 -12352.9175 -209.1050 454307.9751 21.9362 15.8165 SMD 3373400 -14.4163 -3.88686 -28.154 0 0 -70.1806 PRESSURE: 3373400 -11279.4 -106.049 657 -106.049 -12169.2 74.0882 658.838 59.0611 -13140.3 GPRESSURE: 3373400 717.504 -114.088 417.512 -267.63 514.941 22.3031 283.76 28.4537 -1122.73 PRESSAVG: 3373400 881.196 94.1303 82.468 94.1303 351.833 98.9637 84.565 86.7794 -1204.19 GPRESSAVG: 3373400 885.974 82.7324 85.0574 107.485 346.113 101.463 77.2906 88.7147 -1191.24 ENERGY: 3373400 6357.1526 12292.1930 4995.8077 244.4637 -113859.1656 1218.7120 0.9376 0.0000 35256.9469 -53492.9521 308.8994 -88749.8990 -53300.8770 308.4818 -12196.3238 36.5723 454016.5425 9.6124 13.6163 SMD 3373500 -14.4939 -3.65607 -28.1829 0 0 -60.4836 PRESSURE: 3373500 -10994.1 10.4197 137.47 10.4197 -12117.9 258.683 144.223 243.997 -13226.2 GPRESSURE: 3373500 903.293 -134.635 125.295 -237.89 136.029 342.864 150.853 140.74 -1251.26 PRESSAVG: 3373500 856.223 17.5776 148.37 17.5776 239.605 77.5329 153.753 63.1953 -1227.71 GPRESSAVG: 3373500 859.747 20.236 133.074 17.2926 246.85 76.3765 156.645 57.5383 -1233.06 ENERGY: 3373500 6361.4620 12214.7644 4992.4000 243.7838 -113669.1630 1206.9976 0.9298 0.0000 35133.9279 -53514.8976 307.8216 -88648.8255 -53326.6578 308.2656 -12112.7269 -70.6465 454945.7247 -43.9619 -42.1554 SMD 3373600 -14.4534 -3.79126 -28.4566 0 -0 34.2488 PRESSURE: 3373600 -10990.5 33.3582 161.97 33.3582 -12024.5 222.801 160.141 204.602 -12890 GPRESSURE: 3373600 1076.95 -90.0046 102.52 268.572 236.842 4.91401 153.47 -62.2202 -945.028 PRESSAVG: 3373600 842.49 -33.7121 136.79 -33.7121 443.408 99.0595 139.991 85.7171 -1141.34 GPRESSAVG: 3373600 845.856 -27.4264 152.105 -27.8633 440.431 106.108 125.174 87.4524 -1138.6 ENERGY: 3373600 6285.7439 12266.1674 4969.1314 245.9474 -113566.4523 1243.4872 1.8346 0.0000 34994.7040 -53559.4365 306.6018 -88554.1405 -53370.3057 308.3752 -11968.3310 122.9200 455756.1930 48.1873 49.2283 SMD 3373700 -13.9656 -3.62999 -28.5047 0 -0 50.6079 PRESSURE: 3373700 -11513 -237.554 444.751 -237.554 -12134.8 577.955 443.16 544.986 -13378.2 GPRESSURE: 3373700 668.51 -38.5089 97.8882 -156.027 171.997 163.446 278.256 209.985 -1318.94 PRESSAVG: 3373700 725.571 15.9629 85.4884 15.9629 411.372 86.4713 84.3142 57.573 -1099.39 GPRESSAVG: 3373700 728.941 18.2266 85.7876 25.7059 414.973 87.4032 85.5283 58.6194 -1105.79 ENERGY: 3373700 6417.2027 12302.7813 4921.4949 243.1544 -113825.1558 1265.0530 2.4057 0.0000 35161.2497 -53511.8141 308.0610 -88673.0638 -53321.5833 308.0271 -12341.9881 -159.4788 454985.3402 12.5178 12.7083 SMD 3373800 -13.728 -4.13749 -27.9983 0 0 -125.668 PRESSURE: 3373800 -11902.5 233.097 207.977 233.097 -11105.8 528.619 212.144 487.189 -12877.6 GPRESSURE: 3373800 749.805 140.648 31.7711 140.411 1252.29 325.803 90.5575 298.834 -667.917 PRESSAVG: 3373800 658.914 -47.0584 104.839 -47.0584 400.018 85.1741 108.108 46.9404 -1098.6 GPRESSAVG: 3373800 663.262 -41.475 96.2852 -58.4031 399.673 67.8119 121.802 50.4119 -1096.43 ENERGY: 3373800 6356.5835 12148.8870 4909.2278 247.1491 -113714.6297 1355.3774 3.2558 0.0000 35251.3409 -53442.8082 308.8503 -88694.1492 -53252.2468 307.9422 -11961.9680 444.7252 453953.3481 -13.2241 -11.1666 SMD 3373900 -13.9998 -3.99495 -28.0884 0 0 -94.7076 PRESSURE: 3373900 -12252.7 202.956 111.427 202.956 -12258.6 114.363 118.635 83.9365 -13673.4 GPRESSURE: 3373900 176.316 116.099 197.724 331.292 202.814 16.4668 165.692 24.3364 -1320.59 PRESSAVG: 3373900 697.163 83.866 89.608 83.866 345.852 133.264 92.4128 97.6091 -1063.83 GPRESSAVG: 3373900 686.513 73.9658 89.8018 79.7068 344.985 148.023 81.3757 105.63 -1059.33 ENERGY: 3373900 6385.3587 12263.5025 4968.1026 233.5597 -113326.5525 1020.1703 2.5521 0.0000 35022.0380 -53431.2686 306.8413 -88453.3067 -53249.9395 308.1610 -12728.2509 -313.8189 455049.2342 -6.9372 -9.2774 SMD 3374000 -14.2531 -3.67534 -28.1006 0 0 -90.8002 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3374000 WRITING COORDINATES TO RESTART FILE AT STEP 3374000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3374000 -11657.5 -51.2216 73.1872 -51.2216 -12372.7 207.545 92.6995 190.681 -12959.1 GPRESSURE: 3374000 880.516 -89.5017 78.7647 -105.919 -42.2863 -7.32049 298.352 122.244 -978.313 PRESSAVG: 3374000 742.766 67.9751 26.1173 67.9751 438.436 82.0188 42.123 60.0042 -1082.63 GPRESSAVG: 3374000 739.612 60.4197 30.0015 80.7852 444.719 86.9047 48.6488 55.78 -1083.9 TIMING: 3374000 CPU: 48530.2, 0.0230649/step Wall: 48530.2, 0.0230649/step, 24.8909 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3374000 6445.2516 12299.4429 4957.1508 242.7279 -113566.6015 1012.1471 2.6666 0.0000 35101.9443 -53505.2702 307.5414 -88607.2145 -53317.4875 307.9101 -12329.7788 -46.6946 455172.6104 32.8568 33.4772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3374000 WRITING VELOCITIES TO RESTART FILE AT STEP 3374000 FINISHED WRITING RESTART VELOCITIES SMD 3374100 -14.4948 -2.93283 -27.907 0 0 -158.397 PRESSURE: 3374100 -11569.7 209.208 181.26 209.208 -11897.7 283.298 196.334 271.401 -13300.1 GPRESSURE: 3374100 771.678 15.8678 59.3204 -46.6866 408.537 166.824 157.649 -20.8918 -1198.98 PRESSAVG: 3374100 834.378 26.7831 69.7306 26.7831 355.562 195.324 84.6972 180.236 -1105.16 GPRESSAVG: 3374100 842.308 44.5582 70.5858 17.8036 356.698 192.926 91.1715 177.292 -1110.38 ENERGY: 3374100 6283.3658 12224.9210 4954.1372 250.6717 -113640.9656 1136.7535 1.2416 0.0000 35336.5454 -53453.3295 309.5968 -88789.8749 -53262.4203 308.2543 -12255.8342 -6.2545 454969.1247 28.2607 29.5428 SMD 3374200 -14.5961 -3.20281 -28.0308 0 0 -115.76 PRESSURE: 3374200 -11855.3 -240.236 206.764 -240.236 -12030.7 276.234 218.572 265.564 -13623 GPRESSURE: 3374200 606.41 -107.895 125.883 -355.12 496.117 214.885 97.4564 123.429 -1239.29 PRESSAVG: 3374200 830.873 -101.346 3.39748 -101.346 380.77 101.924 14.1917 89.5154 -1208.08 GPRESSAVG: 3374200 829.802 -101.695 -5.0412 -99.3892 376.237 92.8272 16.474 91.0719 -1207.66 ENERGY: 3374200 6384.4454 12192.8954 4956.5803 232.7207 -113713.6415 1213.5965 0.7932 0.0000 35280.8964 -53451.7135 309.1093 -88732.6099 -53266.4211 308.3051 -12503.0171 -45.5890 454160.2421 1.1884 -0.5396 SMD 3374300 -15.1032 -3.57243 -27.6988 0 0 -231.439 PRESSURE: 3374300 -11675.3 -47.3036 463.778 -47.3036 -11939.8 -221.842 479.49 -233.935 -13241.7 GPRESSURE: 3374300 536.203 -61.9447 234.666 -58.9004 572.226 -111.838 128.524 -253.46 -1200.43 PRESSAVG: 3374300 785.996 21.9875 6.70089 21.9875 505.777 248.09 20.9235 238.507 -1213.8 GPRESSAVG: 3374300 775.46 15.1784 0.508281 25.0451 494.06 252.976 8.66729 246.338 -1212.7 ENERGY: 3374300 6347.7945 12349.3387 5007.3288 234.0938 -113652.4864 1221.8231 1.5846 0.0000 35049.1881 -53441.3347 307.0792 -88490.5228 -53252.3150 308.4363 -12285.5793 -30.6656 454779.9872 25.9900 18.9385 SMD 3374400 -15.3191 -3.16248 -27.3935 0 0 -337.841 PRESSURE: 3374400 -11334.9 -235.108 156.941 -235.108 -12101.5 373.014 175.557 368.801 -13147.8 GPRESSURE: 3374400 848.77 76.733 69.7203 -188.406 310.771 420.206 68.8963 171.982 -1196.91 PRESSAVG: 3374400 811.807 61.4132 49.1406 61.4132 345.538 158.415 68.0114 149.792 -1124.28 GPRESSAVG: 3374400 818.641 54.4274 59.1019 55.0695 351.739 169.018 68.7474 135.635 -1134.84 ENERGY: 3374400 6396.7487 12235.9748 4985.8533 239.4233 -113684.8332 1176.2309 1.8475 0.0000 35291.6897 -53357.0651 309.2038 -88648.7548 -53173.1612 308.8560 -12194.7366 -12.4556 454436.3230 11.0221 11.8470 SMD 3374500 -14.7268 -2.92664 -27.8526 0 0 -178.688 PRESSURE: 3374500 -11411.4 -346.167 -64.2144 -346.167 -11689.9 -131.994 -47.8595 -131.3 -12545.5 GPRESSURE: 3374500 879.857 -94.0653 -58.6445 -115.42 760.283 4.36782 -158.806 -156.581 -764.237 PRESSAVG: 3374500 682.386 7.79326 -1.08106 7.79326 336.809 275.213 17.426 273.673 -1004.14 GPRESSAVG: 3374500 688.963 19.142 5.28888 11.3635 337.756 264.192 24.8604 276.895 -996.041 ENERGY: 3374500 6356.1639 12251.1798 4972.0343 254.0702 -113695.5543 1278.8313 1.6774 0.0000 35197.7903 -53383.8070 308.3811 -88581.5973 -53198.4852 308.9049 -11882.2636 291.9675 454551.4991 5.0193 10.2259 SMD 3374600 -14.5439 -2.62849 -28.234 0 0 -46.5543 PRESSURE: 3374600 -11730.1 51.0903 437.562 51.0903 -12213.3 65.9022 450.659 71.2719 -13610.5 GPRESSURE: 3374600 699.074 175.001 203.09 64.2705 162.077 198.132 201.574 186.62 -1581.71 PRESSAVG: 3374600 703.438 30.0342 114.931 30.0342 380.901 106.347 128.796 108.026 -1083.99 GPRESSAVG: 3374600 691.226 27.6788 111.123 24.4779 388.332 109.392 120.852 115.539 -1077.83 ENERGY: 3374600 6340.5994 12253.3732 4989.0816 252.3063 -113604.3422 1108.5724 1.9328 0.0000 35323.1254 -53335.3510 309.4793 -88658.4764 -53156.6000 308.2668 -12517.9431 -240.1861 454433.1643 0.1168 0.5771 SMD 3374700 -14.5666 -2.80385 -28.1933 0 0 -61.0331 PRESSURE: 3374700 -11876.2 -286.699 -125.092 -286.699 -11942.9 -126.317 -117.492 -119.89 -13756.1 GPRESSURE: 3374700 296.747 -67.4302 -82.4519 -140.041 155.12 -45.14 -267.502 -158.173 -1578 PRESSAVG: 3374700 662.475 95.9667 -18.9607 95.9667 431.952 168.478 -8.30768 172.563 -1120.69 GPRESSAVG: 3374700 667.343 97.5567 -18.5815 98.5224 431.417 166.457 -6.57944 171.536 -1132.66 ENERGY: 3374700 6367.0133 12238.0864 4964.3290 259.4144 -113349.5855 901.1567 0.7252 0.0000 35210.2426 -53408.6178 308.4902 -88618.8604 -53222.2793 308.5009 -12525.0701 -375.3780 455845.1396 -8.7539 -11.3012 SMD 3374800 -14.4741 -2.79694 -27.8544 0 0 -179.108 PRESSURE: 3374800 -11426.4 106.905 -441.994 106.905 -11045.2 -77.6687 -434.363 -76.646 -12365.7 GPRESSURE: 3374800 865.352 112.432 -104.665 -30.1296 1184.57 48.8242 -276.668 -5.05183 -127.294 PRESSAVG: 3374800 631.42 -11.1589 14.1776 -11.1589 379.116 35.535 22.8513 36.8424 -1074.21 GPRESSAVG: 3374800 634.841 -17.8056 17.9946 -15.88 380.627 30.7182 30.5196 34.3976 -1070.06 ENERGY: 3374800 6330.8830 12286.4922 4983.0102 254.3871 -113759.2507 1308.0289 0.5491 0.0000 35171.2129 -53424.6871 308.1483 -88595.9000 -53243.9024 308.6382 -11612.4525 640.8755 453347.3145 -21.2250 -18.1983 SMD 3374900 -14.3444 -2.73485 -28.024 0 0 -120.546 PRESSURE: 3374900 -11854.4 158.828 161.645 158.828 -12145.5 -61.4973 171.985 -69.5456 -13582.9 GPRESSURE: 3374900 624.823 263.453 311.018 62.7621 258.465 -92.9324 66.8238 51.434 -1344.05 PRESSAVG: 3374900 573.463 10.749 -19.6724 10.749 446.059 49.9036 3.19227 23.7192 -990.195 GPRESSAVG: 3374900 567.837 15.5337 -19.6312 0.678749 442.704 59.7074 -5.98582 17.0762 -986.284 ENERGY: 3374900 6365.8781 12238.3092 4968.5098 258.1788 -113776.0103 1321.4153 0.7691 0.0000 35143.3093 -53479.6407 307.9038 -88622.9501 -53296.0225 308.1746 -12527.6020 -153.5885 455281.9821 9.7755 8.0853 SMD 3375000 -14.6761 -2.71264 -28.2709 0 0 -35.1073 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3375000 -11431.7 14.1733 138.865 14.1733 -12053.6 -52.765 144.434 -62.2581 -13248.9 GPRESSURE: 3375000 740.141 -6.14634 24.9975 -119.105 282.918 -134.682 59.0179 -141.834 -967.374 PRESSAVG: 3375000 758.638 107.133 47.8134 107.133 268.373 61.0608 54.1947 51.1409 -1080.31 GPRESSAVG: 3375000 741.736 97.9869 42.1896 119.101 270.262 49.8524 39.569 62.0552 -1086.3 TIMING: 3375000 CPU: 48553.2, 0.0230551/step Wall: 48553.2, 0.0230551/step, 24.8739 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3375000 6312.0928 12360.4814 4942.6067 259.4399 -113532.4043 1192.6969 1.2735 0.0000 34927.7082 -53536.1049 306.0149 -88463.8131 -53350.4081 307.7730 -12244.7191 18.5616 454453.0441 -17.7657 -24.7686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3375000 WRITING COORDINATES TO DCD FILE AT STEP 3375000 WRITING COORDINATES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART VELOCITIES SMD 3375100 -14.6653 -2.93939 -28.0158 0 0 -124.106 PRESSURE: 3375100 -11062.5 170.704 73.2804 170.704 -11478.3 171.489 86.1034 157.008 -13154.9 GPRESSURE: 3375100 789.249 184.534 -31.1533 3.3527 435.53 184.563 122.135 93.7103 -1084.6 PRESSAVG: 3375100 701.29 92.1164 -8.6297 92.1164 511.382 -1.05015 1.14018 -15.9264 -1131.37 GPRESSAVG: 3375100 719.173 93.5553 -12.6099 100.692 508.213 10.3114 15.1821 -24.3214 -1130.96 ENERGY: 3375100 6334.5844 12105.2867 4981.9067 256.3269 -113732.5068 1251.7946 1.9853 0.0000 35245.7676 -53554.8547 308.8015 -88800.6222 -53368.2540 308.2038 -11898.5680 46.7274 454313.0530 27.1024 32.1405 SMD 3375200 -14.6015 -2.71522 -28.0572 0 0 -110.065 PRESSURE: 3375200 -10761 389.581 111.674 389.581 -11508.6 20.0316 121.117 7.12478 -13490.2 GPRESSURE: 3375200 1208.31 335.187 28.6384 203.413 584.054 221.654 -73.794 118.151 -1047.73 PRESSAVG: 3375200 771.501 23.9889 58.2671 23.9889 412.281 97.4211 70.2628 83.2042 -1181.13 GPRESSAVG: 3375200 783.654 18.0221 51.9804 6.7948 418.205 99.9453 74.2141 78.9227 -1174.95 ENERGY: 3375200 6331.3161 12067.1183 4974.4233 226.5824 -113662.0722 1168.0480 1.3775 0.0000 35299.7401 -53593.4663 309.2744 -88893.2064 -53404.8944 308.3638 -11919.9333 248.2109 453337.8365 0.8834 8.9707 LDB: ============= START OF LOAD BALANCING ============== 48565.5 LDB: ============== END OF LOAD BALANCING =============== 48565.5 SMD 3375300 -14.6644 -2.6962 -28.5951 0 -0 76.4458 PRESSURE: 3375300 -11839 184.394 -115.261 184.394 -12433.1 258.024 -99.2988 228.974 -13553.6 GPRESSURE: 3375300 487.782 128.826 -229.231 38.084 155.265 276.793 -164.878 152.535 -1136.64 PRESSAVG: 3375300 800.203 77.4076 47.8441 77.4076 385.356 71.4357 56.1071 54.1057 -1187.62 GPRESSAVG: 3375300 788.969 87.6602 73.6948 78.59 395.075 69.3146 41.63 57.9405 -1190.32 ENERGY: 3375300 6324.3279 12218.0623 4946.6694 236.1887 -113513.1270 1018.6167 2.0989 0.0000 35256.1670 -53510.9961 308.8926 -88767.1630 -53321.1612 307.8908 -12608.5719 -164.5309 454441.7895 -0.6879 -2.0909 LDB: ============= START OF LOAD BALANCING ============== 48567.8 LDB: TIME 48567.8 LOAD: AVG 1.50117 MAX 1.52743 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21739 LDB: TIME 48567.8 LOAD: AVG 1.50117 MAX 1.52743 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21739 LDB: ============== END OF LOAD BALANCING =============== 48567.8 SMD 3375400 -14.327 -2.4887 -28.5216 0 -0 50.5916 PRESSURE: 3375400 -12026.8 -242.25 286.012 -242.25 -12270 355.891 301.131 322.899 -13449.6 GPRESSURE: 3375400 353.815 52.4026 192.475 -19.7484 -29.3202 395.364 83.0776 478.332 -1439.99 PRESSAVG: 3375400 749.677 1.86619 63.0915 1.86619 401.701 94.3684 79.5674 67.111 -1158.06 GPRESSAVG: 3375400 750.04 -2.21789 46.2614 10.3003 389.182 97.114 92.4259 70.3759 -1158.46 ENERGY: 3375400 6363.1050 12295.8591 4951.8313 263.0434 -113529.9332 1064.2440 1.1428 0.0000 35083.6346 -53507.0730 307.3810 -88590.7076 -53324.2965 308.0111 -12582.1422 -371.8307 454442.1127 -2.2273 -6.4129 SMD 3375500 -14.5946 -2.57709 -28.5414 0 -0 57.0971 PRESSURE: 3375500 -11540.4 161.501 -410.987 161.501 -11738 113.401 -374.187 56.0794 -13264.9 GPRESSURE: 3375500 596.278 275.253 -158.186 92.8011 402.587 200.108 -267.697 273.498 -925.731 PRESSAVG: 3375500 759.551 30.562 -32.4951 30.562 408.431 90.2822 -18.6724 58.9976 -1167.47 GPRESSAVG: 3375500 764.004 33.9714 -32.9769 28.7432 402.06 86.3347 -12.2602 55.4467 -1169.5 ENERGY: 3375500 6383.3857 12246.2941 4942.9708 250.5287 -113718.4931 1279.7334 1.2801 0.0000 35183.2144 -53431.0859 308.2534 -88614.3003 -53250.7079 308.5592 -12181.0958 24.3779 454706.0234 0.1721 -1.1465 SMD 3375600 -14.4107 -2.59408 -28.6934 0 -0 109.562 PRESSURE: 3375600 -11703.4 -23.7998 49.2964 -23.7998 -11961.3 -488.184 62.4419 -510.358 -13419.4 GPRESSURE: 3375600 641.243 0.878318 -1.1544 -35.192 326.416 -221.277 147.564 -179.553 -1113.27 PRESSAVG: 3375600 680.068 67.1385 -7.54532 67.1385 451.856 -39.9657 14.434 -73.5807 -1108.75 GPRESSAVG: 3375600 681.426 64.5549 -2.73691 74.4283 454.177 -42.6796 10.3721 -68.8201 -1105.57 ENERGY: 3375600 6374.2248 12224.5146 4942.6979 248.2939 -113303.7686 1103.7926 0.9789 0.0000 35016.3793 -53392.8864 306.7917 -88409.2658 -53211.9758 307.5547 -12361.3749 -48.5377 455178.7228 7.7242 10.0114 SMD 3375700 -14.6496 -2.72287 -28.6049 0 -0 78.4821 PRESSURE: 3375700 -12021.3 25.7267 -228.356 25.7267 -11821.5 -196.024 -211.319 -236.596 -14205.1 GPRESSURE: 3375700 435.933 -19.7728 -100.474 -41.1089 293.217 -168.304 6.81219 -116.189 -1644.78 PRESSAVG: 3375700 747.801 -16.8168 -77.1473 -16.8168 447.783 32.07 -68.2345 4.73143 -1220.57 GPRESSAVG: 3375700 742.957 -13.3218 -77.3743 -26.0331 448.473 37.5227 -65.2446 8.2039 -1211.48 ENERGY: 3375700 6429.6916 12145.6319 5004.7225 243.7751 -113620.7380 1184.6773 2.3531 0.0000 35194.2253 -53415.6612 308.3499 -88609.8865 -53233.5925 307.7903 -12682.6287 -305.2109 455148.4326 -8.3290 -6.6833 SMD 3375800 -14.9552 -3.05323 -28.03 0 0 -121.6 PRESSURE: 3375800 -10892.6 229.232 -205.659 229.232 -11482.9 -25.002 -194.96 -46.3521 -13439.4 GPRESSURE: 3375800 1142.15 193.965 -28.1433 75.0831 667.61 8.9246 72.7511 -10.9074 -1126.04 PRESSAVG: 3375800 783.985 -39.3642 83.6092 -39.3642 549.08 14.2478 96.5856 -16.3436 -1304.02 GPRESSAVG: 3375800 779.92 -34.9248 85.7941 -39.7653 550.39 18.718 88.8511 -23.8651 -1314.49 ENERGY: 3375800 6273.0039 12304.0908 4970.7978 238.5907 -113473.3740 1125.2854 1.8301 0.0000 35177.6872 -53382.0881 308.2050 -88559.7753 -53189.7737 308.4561 -11938.3132 227.9045 454994.3144 9.6824 5.2736 SMD 3375900 -15.1515 -2.94375 -28.2319 0 0 -51.7927 PRESSURE: 3375900 -11276.7 110.38 2.00115 110.38 -11653.2 -241.51 43.6171 -290.068 -13576 GPRESSURE: 3375900 974.919 -57.1533 91.7625 133.03 620.199 45.6464 112.252 -217.215 -1139.89 PRESSAVG: 3375900 754.381 70.2681 -12.5795 70.2681 565.318 71.9284 4.98682 46.2916 -1301.75 GPRESSAVG: 3375900 758.448 64.3401 -8.16521 83.8392 567.078 64.4122 19.0689 44.9401 -1306.51 ENERGY: 3375900 6332.5122 12068.0118 5023.2089 232.2151 -113416.3359 1102.8629 0.9609 0.0000 35191.6391 -53464.9250 308.3273 -88656.5640 -53273.5449 308.7178 -12168.6430 151.7436 454018.7812 5.9832 6.3384 SMD 3376000 -14.7887 -2.8519 -28.3748 0 0 -2.48526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3376000 -11160.4 -124.534 -95.7177 -124.534 -11581.5 -462.318 -78.7285 -471.473 -12939.6 GPRESSURE: 3376000 988.775 -207.082 63.5072 -156.161 718.534 -161.478 -52.5308 -136.195 -930.026 PRESSAVG: 3376000 749.952 129.658 -10.7516 129.658 439.632 -74.3271 8.59572 -87.1383 -1205.07 GPRESSAVG: 3376000 744.768 110.813 -14.5956 135.035 435.472 -66.3288 0.314078 -89.9893 -1203.92 TIMING: 3376000 CPU: 48576.3, 0.0230964/step Wall: 48576.3, 0.0230964/step, 24.9121 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3376000 6329.9804 12232.5794 4979.0298 263.3078 -113446.0876 1156.6830 0.6741 0.0000 35113.6954 -53370.1376 307.6444 -88483.8330 -53181.0023 308.6406 -11893.7950 259.0941 454342.5131 -5.1634 -7.8944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3376000 WRITING COORDINATES TO DCD FILE AT STEP 3376000 WRITING COORDINATES TO RESTART FILE AT STEP 3376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3376000 FINISHED WRITING RESTART VELOCITIES SMD 3376100 -14.6504 -2.78313 -28.4682 0 -0 29.5827 PRESSURE: 3376100 -11937.9 158.727 -423.358 158.727 -12139.5 -85.575 -410.349 -78.8409 -13873.1 GPRESSURE: 3376100 330.047 197.297 -98.2805 106.83 32.3715 50.2307 -110.712 46.8338 -1634.54 PRESSAVG: 3376100 688.305 97.2122 27.9614 97.2122 402.531 -66.0967 39.5233 -58.8629 -1126.51 GPRESSAVG: 3376100 690.842 114.911 27.8424 84.7084 402.44 -70.9948 41.377 -46.0471 -1127.18 ENERGY: 3376100 6332.6151 12127.6361 5003.9556 247.7521 -113200.6788 973.1032 1.0595 0.0000 35148.3523 -53366.2049 307.9480 -88514.5572 -53177.2370 307.8385 -12650.1504 -424.0409 455450.7048 -11.8917 -11.3006 SMD 3376200 -14.1195 -2.93004 -28.5992 0 -0 74.7553 PRESSURE: 3376200 -10759.3 -91.2801 121.988 -91.2801 -11905.8 -50.3597 130.942 -49.6568 -13074 GPRESSURE: 3376200 1241.4 -245.467 202.857 15.448 344.005 4.89679 254.43 -127.894 -876.806 PRESSAVG: 3376200 725.408 46.5316 74.0799 46.5316 461.391 -50.1024 84.9927 -48.7974 -1099.28 GPRESSAVG: 3376200 728.347 48.1021 71.9895 53.3331 459.308 -61.2149 95.1851 -65.9038 -1099.59 ENERGY: 3376200 6429.0398 12319.0393 4949.9203 243.7136 -113839.9231 1258.8473 1.1213 0.0000 35262.3238 -53375.9175 308.9466 -88638.2414 -53193.8718 309.0557 -11913.0301 236.1985 453530.6700 29.1739 29.3548 SMD 3376300 -14.016 -3.1521 -28.3171 0 0 -23.575 PRESSURE: 3376300 -11243.3 48.585 -453.872 48.585 -11739.2 -296.984 -447.064 -303.11 -12845.9 GPRESSURE: 3376300 887.281 -38.2956 -375.949 58.8582 523.883 -159.862 -319.1 -229.14 -790.352 PRESSAVG: 3376300 709.76 55.2781 13.7529 55.2781 356.403 -49.9071 23.4859 -52.2994 -1014.81 GPRESSAVG: 3376300 715.901 53.7422 13.5744 55.1118 360.451 -47.6837 1.17025 -39.5704 -1020.86 ENERGY: 3376300 6352.8070 12116.6899 4967.8456 247.9442 -113586.2295 1313.6978 1.0043 0.0000 35183.0001 -53403.2407 308.2516 -88586.2407 -53220.0088 309.6438 -11942.7920 206.9371 454552.8364 17.1186 18.4975 SMD 3376400 -13.7727 -3.24562 -28.2931 0 0 -32.2669 PRESSURE: 3376400 -11559.6 148.458 -229.219 148.458 -12150.5 -247.899 -221.614 -246.245 -13708.8 GPRESSURE: 3376400 645.312 74.6107 -107.479 109.796 57.2486 -251.936 -191.549 -218.735 -1676.44 PRESSAVG: 3376400 794.636 61.7063 -81.1434 61.7063 346.192 -86.2488 -72.4968 -86.5552 -1172.91 GPRESSAVG: 3376400 790.79 63.4497 -84.3434 63.8391 350.343 -89.6827 -62.8001 -82.0316 -1166.18 ENERGY: 3376400 6323.5037 12169.7803 4971.0437 243.3047 -113331.8017 1010.1683 1.1892 0.0000 35302.2362 -53310.5755 309.2962 -88612.8117 -53117.2638 309.4130 -12472.9807 -324.6260 454969.0987 -10.6946 -8.3503 SMD 3376500 -13.2092 -3.19231 -28.3532 0 0 -11.7466 PRESSURE: 3376500 -11174.8 -116.822 91.2501 -116.822 -12040 -223.173 95.3453 -231.317 -13014 GPRESSURE: 3376500 979.566 44.2214 128.758 95.0872 271.377 -409.693 128.129 -202.669 -1078.08 PRESSAVG: 3376500 768.537 -14.6632 14.3941 -14.6632 334.241 -113.434 22.4195 -116.125 -1080.4 GPRESSAVG: 3376500 771.277 -9.58191 22.7243 -21.4438 328.398 -106.452 21.7307 -126.161 -1082.85 ENERGY: 3376500 6406.6635 12275.0905 4984.2192 262.2065 -113462.9559 1039.8554 1.2931 0.0000 35154.8903 -53338.7374 308.0053 -88493.6277 -53150.9776 308.8640 -12076.2861 57.6216 455285.0736 7.4608 5.6092 SMD 3376600 -13.1818 -3.33813 -28.633 0 -0 85.0993 PRESSURE: 3376600 -11715.6 19.1303 331.226 19.1303 -11987.4 -150.022 328.582 -164.044 -13542.9 GPRESSURE: 3376600 494.507 -29.7821 367.992 151.512 255.407 -130.971 150.682 -241.839 -1286.59 PRESSAVG: 3376600 776.363 -11.4307 36.8697 -11.4307 382.509 -88.6488 36.0648 -99.4912 -1103.41 GPRESSAVG: 3376600 778.266 -14.4805 33.871 -5.33806 384.061 -88.8787 38.6131 -95.262 -1100.77 ENERGY: 3376600 6399.0097 12072.1861 5006.1533 259.7753 -113480.4836 1154.4750 1.3063 0.0000 35221.6251 -53365.9528 308.5900 -88587.5779 -53179.1827 308.3836 -12415.2977 -178.8904 455367.5593 18.4869 20.5198 SMD 3376700 -12.9603 -3.51393 -28.365 0 0 -8.34752 PRESSURE: 3376700 -11313.6 160.662 162.805 160.662 -11925.4 -216.058 159.618 -233.372 -13766.9 GPRESSURE: 3376700 803.674 122.484 147.951 182.425 554.034 -306.053 -39.0898 -300.584 -1420.44 PRESSAVG: 3376700 731.704 35.0484 14.4614 35.0484 418.094 -81.208 11.5064 -92.0749 -1093.12 GPRESSAVG: 3376700 726.369 24.4746 16.8059 27.2808 416.414 -81.415 8.5107 -89.8141 -1082.07 ENERGY: 3376700 6442.9109 12320.6356 4948.4348 244.7829 -113475.0203 1142.6742 1.0330 0.0000 35174.5987 -53199.9502 308.1780 -88374.5489 -53013.3375 308.3499 -12335.3361 -20.9111 454716.6600 18.8930 20.2367 SMD 3376800 -13.6327 -3.65376 -28.1699 0 0 -76.4647 PRESSURE: 3376800 -11476.2 20.0238 -14.4072 20.0238 -11822.8 -140.195 -20.7117 -156.693 -13634.4 GPRESSURE: 3376800 973.851 -24.3195 -8.61833 64.1817 520.259 -3.17338 -154.961 -112.668 -1094.04 PRESSAVG: 3376800 763.653 51.9668 -50.3117 51.9668 453.812 -79.7115 -55.1456 -98.959 -1158.18 GPRESSAVG: 3376800 763.187 64.0351 -59.8938 51.4581 456.543 -91.215 -52.7434 -98.1061 -1164.94 ENERGY: 3376800 6345.5250 12331.6565 5002.8774 246.6687 -113713.6622 1476.2455 0.9793 0.0000 35057.4255 -53252.2844 307.1514 -88309.7098 -53071.9698 309.4258 -12311.1513 133.3566 454376.3428 19.7609 18.2619 SMD 3376900 -13.4165 -3.88082 -28.3597 0 0 -10.8665 PRESSURE: 3376900 -11523.2 -207.417 -38.9557 -207.417 -11719 212.038 -43.9718 199.409 -13042.4 GPRESSURE: 3376900 1014.77 -180.986 16.5584 -149.308 635.562 162.091 -174.847 251.02 -554.869 PRESSAVG: 3376900 709.421 18.2607 2.06255 18.2607 329.302 -50.3272 -3.42856 -65.7061 -1087.47 GPRESSAVG: 3376900 702.282 24.0121 8.94509 23.8897 335.144 -45.6998 -9.87009 -59.747 -1089.74 ENERGY: 3376900 6388.5000 12373.1704 4950.3935 250.3427 -113607.9799 1280.0025 0.6402 0.0000 35158.4609 -53206.4697 308.0366 -88364.9307 -53025.4107 308.8932 -12094.8867 365.1529 454940.4891 -16.2493 -17.4388 SMD 3377000 -13.3418 -3.82468 -28.7147 0 -0 112.107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3377000 -11276 350.294 610.386 350.294 -12206.7 129.502 604.283 122.471 -12824.8 GPRESSURE: 3377000 685.563 3.64096 522.721 229.329 -227.154 12.2029 590.183 -140.296 -818.063 PRESSAVG: 3377000 717.707 33.8165 43.078 33.8165 376.244 51.2263 38.8369 37.0011 -1059.86 GPRESSAVG: 3377000 711.418 18.0362 49.1684 34.5038 363.31 46.5666 36.5667 35.0325 -1058.69 TIMING: 3377000 CPU: 48599.4, 0.0231219/step Wall: 48599.4, 0.0231219/step, 24.9331 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3377000 6367.2427 12312.7401 4967.6949 256.0571 -113296.9338 1089.4519 0.6352 0.0000 35108.2770 -53194.8350 307.5969 -88303.1120 -53011.2382 308.3332 -12102.5155 -119.8847 455910.4526 11.3649 5.3442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3377000 WRITING COORDINATES TO DCD FILE AT STEP 3377000 WRITING COORDINATES TO RESTART FILE AT STEP 3377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3377000 FINISHED WRITING RESTART VELOCITIES SMD 3377100 -13.7169 -3.73476 -28.5465 0 -0 53.3164 PRESSURE: 3377100 -10695.6 64.4972 747.719 64.4972 -11637.8 -14.6496 751.757 -18.0641 -13123 GPRESSURE: 3377100 965.911 -239.791 510.667 -150.133 514.982 -105.497 550.103 -99.8129 -1204.2 PRESSAVG: 3377100 747.34 45.4082 222.247 45.4082 344.043 -7.82875 220.062 -12.6627 -1119.26 GPRESSAVG: 3377100 749.97 55.5837 222.349 38.8814 355.86 3.05733 225.812 -31.7227 -1120.53 ENERGY: 3377100 6331.5830 12308.1064 4979.6765 250.1447 -113545.0903 1088.7926 1.6886 0.0000 35480.5672 -53104.5312 310.8587 -88585.0984 -52917.5916 309.3467 -11818.8133 92.2314 455289.8370 -9.2930 -4.9016 SMD 3377200 -13.5128 -3.52213 -28.3405 0 0 -18.5997 PRESSURE: 3377200 -11806.3 -166.53 332.166 -166.53 -12148.6 47.8903 332.4 32.2417 -12938.1 GPRESSURE: 3377200 578.19 -27.1053 85.9125 94.293 279.926 47.9944 109.254 186.501 -947.565 PRESSAVG: 3377200 744.683 -16.8278 140.411 -16.8278 417.247 -29.8489 141.891 -37.7246 -1041.17 GPRESSAVG: 3377200 756.314 -28.6251 132.284 -5.04754 416.869 -31.3396 145.565 -31.7993 -1036.88 ENERGY: 3377200 6362.9671 12311.4827 4987.9223 251.8288 -113636.9465 1210.1316 1.6319 0.0000 35389.8789 -53121.1032 310.0641 -88510.9821 -52933.9702 310.7911 -12297.6480 -29.8164 454291.8780 40.2532 45.4351 SMD 3377300 -13.3991 -3.54182 -28.6083 0 -0 74.0836 PRESSURE: 3377300 -11287.3 196.343 1.57122 196.343 -12190.1 -343.916 8.99879 -370.758 -13480.9 GPRESSURE: 3377300 926.597 18.0389 -25.6402 86.4058 581.32 -195.932 28.795 -346.843 -1302.36 PRESSAVG: 3377300 740.089 59.3298 113.231 59.3298 339.17 -40.2496 119.173 -61.6225 -1132.86 GPRESSAVG: 3377300 736.711 58.1612 116.388 54.0909 336.748 -38.9833 116.947 -51.7459 -1134.97 ENERGY: 3377300 6377.1512 12187.0769 4964.4590 254.6528 -113413.5054 1140.7867 3.1726 0.0000 35387.9649 -53098.2414 310.0473 -88486.2063 -52909.2862 309.4635 -12319.4454 68.5193 454377.6294 -17.8679 -20.5039 SMD 3377400 -13.5057 -3.76571 -28.5182 0 -0 42.4618 PRESSURE: 3377400 -11440.1 -31.8426 367.696 -31.8426 -12018.7 -15.4468 371.564 -47.5671 -12986.4 GPRESSURE: 3377400 853.006 -195.506 164.169 -261.792 484.025 -76.4614 191.491 14.999 -796.695 PRESSAVG: 3377400 755.197 -34.5123 49.0323 -34.5123 403.798 -29.4176 56.1429 -60.2891 -1133.05 GPRESSAVG: 3377400 745.991 -34.5479 50.5384 -39.9425 405.81 -28.0788 51.7219 -61.8701 -1134.93 ENERGY: 3377400 6357.6528 12256.8614 4948.6535 252.4594 -113468.7169 1257.4200 2.5935 0.0000 35249.8218 -53143.2545 308.8370 -88393.0763 -52959.8038 309.3026 -12148.4070 180.1117 455044.9129 8.6491 5.6230 SMD 3377500 -13.382 -3.95046 -28.7754 0 -0 131.456 PRESSURE: 3377500 -11544.6 310.42 -69.3222 310.42 -12090.9 -169.314 -67.7097 -196.048 -13018.8 GPRESSURE: 3377500 573.763 -98.4368 -95.5503 160.101 197.653 -31.5698 -171.567 50.6213 -954.838 PRESSAVG: 3377500 920.463 -51.4877 145.847 -51.4877 234.751 -98.3885 146.997 -128.26 -1054.22 GPRESSAVG: 3377500 922.413 -47.3055 142.259 -51.5038 233.901 -91.8962 155.727 -130.801 -1051.42 ENERGY: 3377500 6352.3757 12259.4031 4952.1691 260.9130 -113640.7278 1355.6334 2.5836 0.0000 35297.6231 -53160.0269 309.2558 -88457.6500 -52970.5670 309.1251 -12218.1035 -61.1405 454736.8398 33.6657 34.9639 SMD 3377600 -13.2423 -3.71418 -28.7419 0 -0 119.463 PRESSURE: 3377600 -11226.6 271.442 817.737 271.442 -11684.8 -15.9816 812.631 -40.6273 -12892.7 GPRESSURE: 3377600 1048.81 434.541 676.718 175.337 273.175 -43.4229 561.455 12.2962 -913.484 PRESSAVG: 3377600 813.47 -32.8132 253.875 -32.8132 289.339 -3.1027 253.64 -26.3451 -1110.72 GPRESSAVG: 3377600 823.311 -32.2378 253.493 -32.0063 279.031 -10.2486 242.941 -23.0203 -1112.47 ENERGY: 3377600 6322.7591 12275.3482 4958.6665 253.2045 -113378.2113 1211.8241 1.4754 0.0000 35237.3532 -53117.5803 308.7278 -88354.9335 -52930.3442 309.2946 -11934.7136 136.1674 454867.6463 -2.6378 -3.3745 SMD 3377700 -12.9757 -3.64419 -28.6551 0 -0 88.9535 PRESSURE: 3377700 -11254.1 -303.735 436.41 -303.735 -11453.9 -160.906 433.645 -171.089 -13227.2 GPRESSURE: 3377700 1058.46 -88.4386 250.826 -124.767 661.599 -61.0208 375.748 -92.8292 -970.801 PRESSAVG: 3377700 755.351 21.7874 209.579 21.7874 363.228 -58.1132 207.587 -74.1006 -1118.81 GPRESSAVG: 3377700 753.677 22.8886 197.142 33.1853 363.765 -51.4743 216.95 -72.2145 -1117.52 ENERGY: 3377700 6321.3354 12209.3493 4960.7857 266.2551 -113289.7521 1114.5652 0.5318 0.0000 35287.0084 -53129.9213 309.1628 -88416.9297 -52949.0984 308.5876 -11978.3807 249.7524 454632.7778 -0.0779 -0.0272 SMD 3377800 -13.0275 -3.70094 -28.8228 0 -0 146.876 PRESSURE: 3377800 -11200.4 29.2783 154.53 29.2783 -11699 4.66491 159.009 -1.18548 -13352.7 GPRESSURE: 3377800 859.567 79.811 37.244 284.893 562.985 183.007 0.44961 4.70233 -1130.18 PRESSAVG: 3377800 796.408 26.2993 118.599 26.2993 328.712 -36.8227 121.476 -46.447 -1149.61 GPRESSAVG: 3377800 794.68 31.7179 125.127 18.5696 346.517 -42.5457 116.422 -57.2448 -1147.03 ENERGY: 3377800 6264.5647 12385.7665 4944.8791 272.8747 -113398.9431 1197.3037 1.0910 0.0000 35151.4726 -53180.9909 307.9753 -88332.4635 -52996.3497 308.8989 -12084.0221 97.4589 455000.4447 -8.1643 -1.9429 SMD 3377900 -13.1575 -3.664 -28.7777 0 -0 130.854 PRESSURE: 3377900 -11075.9 -174.683 463.547 -174.683 -11717.5 -76.1291 467.19 -85.8886 -13305.1 GPRESSURE: 3377900 1089.06 -166.332 235.572 -166.614 669.533 -33.517 407.772 57.0261 -1106.05 PRESSAVG: 3377900 784.247 -131.175 121.448 -131.175 393.159 -21.1429 127.995 -29.6681 -1215.35 GPRESSAVG: 3377900 785.079 -141.55 126.362 -136.835 383.34 -23.5748 133.973 -26.6694 -1216.01 ENERGY: 3377900 6300.0896 12272.8594 4971.6232 264.8525 -113456.7600 1277.3816 1.2433 0.0000 35188.0399 -53180.6704 308.2957 -88368.7104 -52989.4680 309.2085 -12032.8468 217.5129 454990.6630 -12.6473 -15.8643 SMD 3378000 -13.3293 -3.45453 -28.5064 0 -0 36.2534 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3378000 -11844.2 -128.83 59.4141 -128.83 -11834.4 -611.66 49.6738 -632.555 -13493.5 GPRESSURE: 3378000 860.473 -166.395 65.6314 -110.677 408.34 -373.034 -3.92342 -440.197 -1098.62 PRESSAVG: 3378000 798.001 18.1795 169.651 18.1795 385.361 1.5762 165.538 -13.2165 -1102.63 GPRESSAVG: 3378000 800.339 21.5865 167.138 24.2118 377.724 0.944039 164.097 -17.0588 -1104.74 TIMING: 3378000 CPU: 48622.6, 0.0231548/step Wall: 48622.6, 0.0231548/step, 24.9621 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3378000 6384.8968 12273.4037 4977.1491 242.3430 -113459.8997 1181.4872 2.3045 0.0000 35233.7198 -53164.5955 308.6959 -88398.3153 -52981.9029 309.2578 -12390.6799 56.7300 454962.2680 26.9121 24.4395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3378000 WRITING COORDINATES TO DCD FILE AT STEP 3378000 WRITING COORDINATES TO RESTART FILE AT STEP 3378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3378000 FINISHED WRITING RESTART VELOCITIES SMD 3378100 -13.8082 -3.31424 -28.4717 0 -0 23.8805 PRESSURE: 3378100 -11328.6 9.64578 70.9032 9.64578 -12418.3 -150.533 59.7522 -162.004 -13475.5 GPRESSURE: 3378100 819.372 119.899 31.0168 90.3431 -108.664 -101.267 228.5 29.5665 -1258.14 PRESSAVG: 3378100 699.537 -31.2073 112.456 -31.2073 421.403 -79.9201 99.849 -94.6327 -1222.06 GPRESSAVG: 3378100 701.344 -26.3191 114.863 -29.3341 423.303 -76.7344 86.3316 -90.2253 -1227.04 ENERGY: 3378100 6367.5572 12418.6130 4959.9364 259.9947 -113493.2569 1178.3704 3.0674 0.0000 35056.2118 -53249.5061 307.1407 -88305.7179 -53068.7043 308.9599 -12407.4808 -182.4788 454465.9861 -33.7063 -34.1319 SMD 3378200 -14.0526 -2.76259 -28.3878 0 0 -5.63424 PRESSURE: 3378200 -11507.8 -105.788 288.648 -105.788 -11169 -166.931 287.644 -173.851 -12303.5 GPRESSURE: 3378200 854.064 -173.9 208.293 -100.952 1236.28 -205.306 254.472 -186.777 -279.737 PRESSAVG: 3378200 690.618 -56.579 140.715 -56.579 366.481 -56.5987 135.516 -66.6342 -1059.64 GPRESSAVG: 3378200 690.541 -55.3758 141.12 -60.5582 366.996 -65.7896 143.915 -77.1799 -1060.11 ENERGY: 3378200 6372.9104 12190.5101 4949.6259 267.3886 -113820.0980 1616.9193 2.1898 0.0000 35127.1797 -53293.3743 307.7625 -88420.5540 -53112.3235 308.7532 -11660.1193 603.5367 453845.4643 -0.8484 -0.8563 SMD 3378300 -13.98 -3.22706 -28.3447 0 0 -20.9524 PRESSURE: 3378300 -11940.1 -272.967 96.6766 -272.967 -12515.2 -7.70676 95.8953 -16.0588 -13025.4 GPRESSURE: 3378300 324.542 -35.8883 -4.29627 39.8728 -140.09 -86.9203 128.774 4.70586 -1264.97 PRESSAVG: 3378300 628.222 -86.8262 140.777 -86.8262 431.82 -73.0448 140.164 -80.8515 -1026.52 GPRESSAVG: 3378300 628.705 -84.7221 140.846 -88.969 429.246 -66.3374 130.599 -72.4037 -1025.12 ENERGY: 3378300 6395.8315 12270.6266 4965.4959 256.0980 -113197.4713 1027.4868 3.1511 0.0000 35013.1382 -53265.6432 306.7633 -88278.7814 -53080.6976 308.5373 -12493.5729 -360.1717 454713.1203 11.1730 10.9420 SMD 3378400 -14.1629 -3.58412 -28.7465 0 -0 118.283 PRESSURE: 3378400 -11494 -484.992 103.093 -484.992 -11917.7 -163.878 108.538 -179.465 -12680.4 GPRESSURE: 3378400 631 -186.337 -113.277 -220.519 581.003 -84.9478 18.9255 -241.264 -839.862 PRESSAVG: 3378400 687.192 -156.039 121.516 -156.039 280.843 -151.097 125.661 -162.04 -894.778 GPRESSAVG: 3378400 690.838 -151.601 125.049 -148.494 289.735 -148.933 137.017 -162.01 -901.771 ENERGY: 3378400 6405.3185 12389.6814 4946.1081 243.1266 -113437.1952 1158.4799 2.2927 0.0000 35083.7315 -53208.4564 307.3818 -88292.1879 -53028.0408 308.4646 -12030.7276 124.0471 454178.6809 24.4189 26.2673 SMD 3378500 -14.5838 -3.27633 -29.0376 0 -0 219.054 PRESSURE: 3378500 -11128.4 -309.26 -17.9116 -309.26 -11555.5 -154.816 -14.0011 -169.888 -13297 GPRESSURE: 3378500 1039.57 -318.167 -6.0434 -208.987 1003.72 -147.472 -1.95636 -198.704 -1149.18 PRESSAVG: 3378500 742.645 -89.9059 71.0022 -89.9059 362.956 -97.8904 76.2078 -112.288 -1143.2 GPRESSAVG: 3378500 737.945 -94.2982 70.2687 -94.324 365.882 -96.498 69.4045 -105.999 -1138.03 ENERGY: 3378500 6268.8931 12346.1848 4936.6043 244.2693 -113644.2978 1254.8928 1.4294 0.0000 35395.8833 -53196.1408 310.1167 -88592.0241 -53007.3243 309.1805 -11993.6376 298.0365 454470.6883 -12.5329 -11.4022 SMD 3378600 -14.399 -3.26778 -28.5678 0 -0 55.5303 PRESSURE: 3378600 -11488.3 -257.423 59.1006 -257.423 -12394.6 276.988 62.4194 253.986 -13852.1 GPRESSURE: 3378600 847.822 -145.088 282.673 -273.319 100.815 161.557 59.079 231.268 -1759.55 PRESSAVG: 3378600 732.472 -105.309 89.7694 -105.309 537.24 -48.8666 93.5185 -69.3426 -1204.66 GPRESSAVG: 3378600 726.269 -110.277 82.7114 -105.134 542.145 -59.0995 104.811 -72.3903 -1201.43 ENERGY: 3378600 6477.1424 12179.7529 4922.6013 242.1525 -113400.9149 1197.2099 1.5020 0.0000 35163.1544 -53217.3995 308.0777 -88380.5539 -53031.2399 309.0880 -12578.3239 -270.3056 454796.2543 21.6848 22.3271 SMD 3378700 -14.0305 -2.97118 -28.6172 0 -0 72.3134 PRESSURE: 3378700 -11621.2 -691.107 -361.907 -691.107 -11788.7 -64.9999 -357.319 -79.3102 -13257.8 GPRESSURE: 3378700 727.16 -384.008 -39.6704 -430.049 376.242 29.1345 -99.0235 -148.024 -1255.74 PRESSAVG: 3378700 863.011 -156.952 18.9453 -156.952 388.105 -19.8368 20.8871 -37.6784 -1216.96 GPRESSAVG: 3378700 868.013 -159.995 16.6196 -146.559 380.727 -4.8204 20.0696 -40.945 -1220.49 ENERGY: 3378700 6401.2487 12218.3875 4959.4683 241.2937 -113402.7986 1034.0337 1.4929 0.0000 35199.9682 -53346.9055 308.4002 -88546.8737 -53166.9390 309.1784 -12222.5567 -50.7805 454956.4895 11.3845 9.4183 SMD 3378800 -14.1139 -2.87175 -28.9216 0 -0 177.742 PRESSURE: 3378800 -11330.5 -353.937 -193.706 -353.937 -11536 115.341 -197.286 105.717 -13177.8 GPRESSURE: 3378800 919.197 -167.811 71.1836 -190.301 659.85 10.8532 -89.5994 18.845 -1275.29 PRESSAVG: 3378800 795.652 -212.293 -72.5024 -212.293 459.403 -0.935476 -72.338 -12.0431 -1195.61 GPRESSAVG: 3378800 801.03 -202.345 -66.5019 -223.332 445.056 -6.33197 -73.577 -13.9668 -1191.82 ENERGY: 3378800 6273.5381 12304.3233 4941.4758 259.0257 -113359.8955 1043.7650 1.0281 0.0000 35109.6305 -53427.1088 307.6087 -88536.7394 -53235.8378 308.3384 -12014.7781 101.2522 454640.6256 19.8139 18.0877 SMD 3378900 -14.298 -2.58431 -28.7559 0 -0 119.812 PRESSURE: 3378900 -11811.4 -297.669 -71.7765 -297.669 -11357.6 98.0627 -74.667 89.7067 -12925.7 GPRESSURE: 3378900 798.894 -20.429 2.53284 -70.4589 973.614 70.03 38.7016 81.8291 -811.281 PRESSAVG: 3378900 655.455 -148.814 45.0394 -148.814 431.848 14.4699 45.4802 6.59803 -1057.59 GPRESSAVG: 3378900 657.261 -157.963 41.3935 -146.462 442.898 5.06606 45.1021 8.35121 -1054.72 ENERGY: 3378900 6361.8391 12127.8438 5026.3574 252.9783 -113655.0348 1383.8668 0.3954 0.0000 35130.8453 -53370.9087 307.7946 -88501.7540 -53186.6462 307.9771 -12031.5394 320.4090 454546.6856 9.9050 15.1460 SMD 3379000 -14.5313 -2.71494 -28.5298 0 -0 40.9141 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3379000 -12041.5 -444.091 -278.28 -444.091 -11991.2 -21.4484 -284.534 -30.6483 -12853.6 GPRESSURE: 3379000 496.117 -195.4 24.8501 -248.401 663.109 46.8308 -161.661 -69.5108 -781.987 PRESSAVG: 3379000 626.749 -201.49 -2.35139 -201.49 444.054 12.7269 -5.41566 -0.41365 -1082.31 GPRESSAVG: 3379000 615.545 -198.889 1.81962 -201.584 449.059 22.2708 -8.19584 -2.67964 -1077.54 TIMING: 3379000 CPU: 48645.6, 0.0229821/step Wall: 48645.6, 0.0229821/step, 24.7696 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3379000 6319.4179 12319.3200 4909.2040 245.4982 -113760.2836 1386.3554 0.8321 0.0000 35165.0960 -53414.5600 308.0947 -88579.6560 -53226.0600 308.4110 -12295.4184 125.7466 454849.4525 -3.8338 -4.3120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3379000 WRITING COORDINATES TO DCD FILE AT STEP 3379000 WRITING COORDINATES TO RESTART FILE AT STEP 3379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3379000 FINISHED WRITING RESTART VELOCITIES SMD 3379100 -14.547 -2.85405 -28.5814 0 -0 58.4918 PRESSURE: 3379100 -12039.9 -436.196 480.088 -436.196 -12620.6 -87.8202 476.884 -101.813 -13985.5 GPRESSURE: 3379100 482.444 -293.796 335.361 -281.206 107.784 -80.5614 235.781 6.31846 -1778.23 PRESSAVG: 3379100 745.153 -147.947 -57.4101 -147.947 400.46 -58.3987 -61.2833 -67.8615 -1050.49 GPRESSAVG: 3379100 748.024 -151.795 -63.7035 -152.553 398.804 -62.016 -55.1486 -70.3862 -1061.96 ENERGY: 3379100 6410.9239 12348.7941 4877.7411 253.1899 -113489.2546 1047.9367 1.4275 0.0000 35102.4256 -53446.8157 307.5456 -88549.2413 -53265.4116 309.3051 -12881.9902 -396.0008 455123.8337 31.7072 28.2892 SMD 3379200 -14.5892 -2.66442 -28.3472 0 0 -23.1955 PRESSURE: 3379200 -11286 -548.926 150.828 -548.926 -11765.9 73.4273 168.798 25.2113 -13277.6 GPRESSURE: 3379200 1100.13 -257.417 96.1429 -349.304 682.803 169.327 -132.928 90.7009 -1032.06 PRESSAVG: 3379200 712.023 -90.3929 72.6437 -90.3929 464.548 65.8341 80.7958 36.6821 -1138.59 GPRESSAVG: 3379200 712.942 -95.0132 73.3251 -80.5697 456.477 64.5903 65.0917 38.6325 -1132.35 ENERGY: 3379200 6458.9372 12222.3209 4917.6712 247.3401 -113669.9604 1394.0536 2.4637 0.0000 34908.6379 -53518.5359 305.8478 -88427.1738 -53333.8096 308.0117 -12109.8167 250.2898 455282.4141 12.6604 12.3578 LDB: ============= START OF LOAD BALANCING ============== 48657.8 LDB: ============== END OF LOAD BALANCING =============== 48657.8 SMD 3379300 -14.3845 -2.95236 -28.3422 0 0 -25.2742 PRESSURE: 3379300 -11340.8 -251.458 7.23882 -251.458 -11901.9 -214.607 10.6445 -238.396 -13779.9 GPRESSURE: 3379300 879.85 -132.604 60.7842 -68.2331 455.776 93.0826 5.59471 -224.155 -1575.33 PRESSAVG: 3379300 791.995 -217.894 44.8154 -217.894 468.122 35.7667 51.9158 13.3942 -1228.36 GPRESSAVG: 3379300 789.476 -212.923 49.864 -222.525 461.232 38.5383 61.6733 23.4141 -1229.29 ENERGY: 3379300 6392.9849 12175.6259 4969.1803 254.1363 -113526.6635 1198.5713 1.6912 0.0000 35004.0637 -53530.4099 306.6838 -88534.4737 -53339.4826 307.8819 -12340.8652 -79.9000 454818.9842 10.5869 7.1387 LDB: ============= START OF LOAD BALANCING ============== 48660.1 LDB: TIME 48660.1 LOAD: AVG 1.5011 MAX 1.52878 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21875 LDB: TIME 48660.1 LOAD: AVG 1.5011 MAX 1.52878 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21875 LDB: ============== END OF LOAD BALANCING =============== 48660.1 SMD 3379400 -14.504 -2.9893 -28.4926 0 -0 26.6116 PRESSURE: 3379400 -11740.5 -252.982 24.1748 -252.982 -11194 -31.8483 25.1297 -60.3651 -13392.8 GPRESSURE: 3379400 740.728 4.99311 143.563 -33.8021 843.726 -41.9073 235.907 -37.6585 -1376.04 PRESSAVG: 3379400 823.465 -146.758 105.831 -146.758 445.142 82.1564 108.702 55.913 -1320.8 GPRESSAVG: 3379400 821.445 -147.445 108.386 -156.192 447.244 80.7101 111.984 50.0573 -1322.7 ENERGY: 3379400 6392.8078 12251.1929 4916.9176 251.8853 -113425.2561 1143.9474 1.9573 0.0000 34905.2922 -53561.2557 305.8185 -88466.5479 -53380.8269 307.5921 -12109.0907 69.4714 456196.4498 -17.3992 -18.0025 SMD 3379500 -13.8496 -2.9796 -28.503 0 -0 29.8819 PRESSURE: 3379500 -12108.7 79.614 76.5615 79.614 -11467.6 11.6411 76.5445 -9.16069 -13803.3 GPRESSURE: 3379500 159.433 -90.0082 -21.9262 36.0446 185.881 88.7615 61.5023 -169.412 -1525.72 PRESSAVG: 3379500 683.27 -38.7357 4.55502 -38.7357 627.273 14.4567 5.07177 -7.6264 -1189.38 GPRESSAVG: 3379500 683.208 -43.1682 -0.103653 -25.8675 632.194 16.9376 -1.10126 -12.9894 -1187.36 ENERGY: 3379500 6372.6584 12255.1737 5001.8320 249.9622 -113552.3018 1065.1733 1.1995 0.0000 34997.0751 -53609.2276 306.6226 -88606.3027 -53420.0222 307.0769 -12459.8827 -393.4673 455000.4561 40.3860 42.6820 SMD 3379600 -13.8043 -2.78557 -28.8103 0 -0 136.282 PRESSURE: 3379600 -10786.6 -4.21467 -211.941 -4.21467 -11314.6 -122.346 -222.818 -129.641 -13253.5 GPRESSURE: 3379600 1124 -218.35 8.7361 -12.462 623.683 -289.936 142.886 -234.429 -1120.99 PRESSAVG: 3379600 722.616 4.90798 -18.7675 4.90798 595.7 -42.4671 -22.0763 -55.1879 -1373.47 GPRESSAVG: 3379600 719.087 5.61178 -19.278 1.81192 589.883 -52.1407 -20.7162 -47.826 -1366.76 ENERGY: 3379600 6311.9862 12161.0637 4943.5824 272.7225 -113601.3143 1157.4573 1.0734 0.0000 35140.3631 -53613.0657 307.8780 -88753.4288 -53429.4233 306.7441 -11784.8800 208.8978 453658.8479 -18.3836 -19.2629 SMD 3379700 -14.0755 -2.65278 -28.5225 0 -0 35.9473 PRESSURE: 3379700 -11378.5 -198.32 -106.913 -198.32 -11199.8 189.911 -106.18 180.678 -13547.7 GPRESSURE: 3379700 715.22 -103.477 -13.6731 -203.656 880.56 22.2897 98.4741 -189.432 -1365.59 PRESSAVG: 3379700 697.404 -156.31 -16.3872 -156.31 554.337 27.138 -22.5308 15.6232 -1295.17 GPRESSAVG: 3379700 705.549 -141.065 -24.8246 -169.446 561.055 44.0054 -21.9747 3.95328 -1301.2 ENERGY: 3379700 6402.7160 12163.0287 4936.6073 268.7244 -113555.5782 1196.7782 0.6698 0.0000 34940.2412 -53646.8126 306.1247 -88587.0538 -53463.6883 307.0102 -12042.0107 76.7310 453812.6322 -14.4771 -11.5310 SMD 3379800 -14.2537 -2.63708 -28.4993 0 -0 27.564 PRESSURE: 3379800 -11557.3 -210.567 29.1901 -210.567 -11864.9 146.746 30.9196 130.587 -13400.2 GPRESSURE: 3379800 578.048 -28.2998 19.3797 4.237 312.006 245.525 106.356 -63.1449 -1375.89 PRESSAVG: 3379800 834.63 -94.4779 -88.9773 -94.4779 490.947 41.1414 -87.1454 26.5421 -1366.21 GPRESSAVG: 3379800 830.273 -104.311 -82.2877 -86.4905 494.674 35.4387 -88.9364 41.1331 -1359.15 ENERGY: 3379800 6335.5924 12062.8210 4934.0660 255.4338 -113605.4147 1227.4323 1.4884 0.0000 35274.2097 -53514.3711 309.0507 -88788.5809 -53324.4041 307.0656 -12274.1287 -161.9448 454005.8518 -13.5444 -11.4003 SMD 3379900 -13.8363 -2.35183 -28.178 0 0 -84.4101 PRESSURE: 3379900 -11266.5 -224.493 -6.5868 -224.493 -11586.8 -446.057 -9.49382 -476.761 -13205.5 GPRESSURE: 3379900 1004.59 -72.8702 -135.45 -162.564 919.48 -239.308 31.7481 -322.047 -948.715 PRESSAVG: 3379900 785.718 -121.612 -32.2728 -121.612 598.994 25.395 -15.405 -28.464 -1277.88 GPRESSAVG: 3379900 788.021 -119.587 -31.8162 -116.92 599.759 24.7025 -7.01109 -39.9088 -1283.91 ENERGY: 3379900 6339.6199 12281.1276 4956.5633 240.5956 -113634.9236 1391.3136 2.0148 0.0000 35001.2877 -53422.4012 306.6595 -88423.6889 -53239.1906 307.9413 -12019.6094 325.1186 453137.6384 35.6111 34.6234 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3380000 -13.8348 -2.47552 -28.6645 0 -0 84.2299 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3380000 -12323.5 36.5729 228.347 36.5729 -12234.3 40.109 228.057 16.9728 -13213.8 GPRESSURE: 3380000 470.84 -46.9377 15.04 -4.12455 513.857 84.2996 165.965 64.5742 -866.632 PRESSAVG: 3380000 715.153 -7.5614 -108.772 -7.5614 552.018 -153.244 -111.506 -173.818 -1337.12 GPRESSAVG: 3380000 717.524 -9.33868 -111.844 -12.3749 558.684 -153.196 -110.363 -180.102 -1339.86 TIMING: 3380000 CPU: 48668.7, 0.0231149/step Wall: 48668.7, 0.0231149/step, 24.9063 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380000 6362.0040 12209.7981 4998.3438 258.5671 -113394.0782 1185.7603 1.6417 0.0000 34939.6430 -53438.3203 306.1194 -88377.9633 -53256.3334 308.5364 -12590.5352 39.3553 454338.8618 -23.3155 -21.2181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3380000 WRITING COORDINATES TO DCD FILE AT STEP 3380000 WRITING COORDINATES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART VELOCITIES SMD 3380100 -13.5302 -2.25616 -28.7959 0 -0 129.533 PRESSURE: 3380100 -11605.6 228.056 -277.008 228.056 -11506.3 -325.847 -273.427 -352.915 -13851.5 GPRESSURE: 3380100 701.639 142.734 -121.001 428.407 716.872 -180.142 -80.5913 -331.652 -1424.52 PRESSAVG: 3380100 722.082 76.6772 -36.9209 76.6772 506.285 -32.6276 -36.8757 -55.4967 -1229.76 GPRESSAVG: 3380100 712.674 74.5231 -30.4743 79.2927 492.739 -46.7089 -38.6044 -42.3186 -1228.47 ENERGY: 3380100 6353.2577 12171.7923 4972.9944 254.0184 -113532.6287 1165.9390 2.1847 0.0000 35275.4280 -53337.0142 309.0614 -88612.4422 -53146.9127 307.9371 -12321.1544 -2.0015 454787.6060 -0.4641 -7.6844 SMD 3380200 -13.4857 -2.21819 -28.6795 0 -0 88.7444 PRESSURE: 3380200 -11034.1 -106.24 -290.982 -106.24 -11686.2 -12.3857 -287.212 -47.0478 -13248.2 GPRESSURE: 3380200 1077.13 163.368 -100.081 -128.783 459.991 -98.6734 -287.533 -237.535 -1035.04 PRESSAVG: 3380200 755.165 89.3238 -54.3254 89.3238 463.812 -129.428 -43.2431 -174.173 -1200.82 GPRESSAVG: 3380200 754.232 100.745 -51.8798 85.3804 457.81 -121.512 -45.6329 -176.128 -1201.73 ENERGY: 3380200 6283.6280 12358.0781 4977.0144 247.2208 -113629.5468 1171.1127 2.7220 0.0000 35312.8036 -53276.9672 309.3888 -88589.7707 -53084.8015 308.9184 -11989.4964 167.3585 454227.8984 6.0506 3.4364 SMD 3380300 -13.7928 -2.42007 -28.4955 0 -0 24.4867 PRESSURE: 3380300 -11172.8 -65.0857 324.655 -65.0857 -11816.8 94.052 326.241 64.0889 -13749.3 GPRESSURE: 3380300 747.527 249.003 300.395 70.1467 233.82 133.801 213.94 164.635 -1521.4 PRESSAVG: 3380300 800.423 -6.51813 81.7461 -6.51813 456.818 -98.4324 83.2884 -128.386 -1312.2 GPRESSAVG: 3380300 795.099 -15.0611 85.2737 -13.288 470.455 -91.1722 78.4305 -133.536 -1312.4 ENERGY: 3380300 6383.7363 12441.6184 4965.0886 242.5802 -113420.8002 1155.7419 2.5742 0.0000 35021.7836 -53207.6771 306.8391 -88229.4607 -53026.7759 309.3221 -12246.3290 -180.0182 455469.6041 -18.3189 -15.6165 SMD 3380400 -13.8923 -2.36549 -28.8129 0 -0 134.411 PRESSURE: 3380400 -11340.1 126.281 -212.88 126.281 -11644.5 -139.159 -205.744 -178.512 -13302 GPRESSURE: 3380400 805.882 75.7932 211.544 113.08 467.66 22.8531 92.2326 -123.534 -1234.86 PRESSAVG: 3380400 725.512 117.416 45.8776 117.416 418.455 -75.0595 46.8303 -108.314 -1122.26 GPRESSAVG: 3380400 734.731 116.004 42.6551 120.269 415.912 -89.6118 53.2953 -96.044 -1129 ENERGY: 3380400 6456.3877 12253.0564 4934.4746 253.1418 -113493.1955 1173.0833 1.7572 0.0000 35185.7402 -53235.5542 308.2756 -88421.2945 -53057.4644 309.2733 -12095.5242 12.8932 454681.5433 7.2349 7.2158 SMD 3380500 -13.9765 -2.45349 -28.677 0 -0 86.8462 PRESSURE: 3380500 -11554 66.7607 -2.84535 66.7607 -11112 76.6314 -2.90501 49.7546 -13336.6 GPRESSURE: 3380500 688.682 28.4433 128.465 155.906 493.602 8.04841 155.552 70.4653 -1242.64 PRESSAVG: 3380500 735.712 35.722 42.248 35.722 437.61 -67.1777 46.1104 -99.5162 -1202.46 GPRESSAVG: 3380500 740.478 32.7036 39.8938 38.605 424.825 -65.4419 62.6337 -102.617 -1195.22 ENERGY: 3380500 6373.8594 12229.7367 5009.0589 241.1184 -113288.0046 1150.6904 1.9636 0.0000 35032.4559 -53249.1212 306.9326 -88281.5771 -53065.8873 308.6756 -12000.8659 -20.1196 454764.8753 -9.7129 -9.9714 SMD 3380600 -14.1156 -2.53916 -28.0099 0 0 -145.254 PRESSURE: 3380600 -11386.7 6.93293 -90.9395 6.93293 -11436 -175.766 -98.7429 -198.667 -13365.1 GPRESSURE: 3380600 842.726 36.1056 55.2333 150.843 381.559 9.30722 3.51737 72.2183 -1369.55 PRESSAVG: 3380600 740.536 17.6861 58.4897 17.6861 454.424 -131.686 56.2202 -161.324 -1194.83 GPRESSAVG: 3380600 740.298 12.1327 54.0306 23.209 471.407 -119.623 41.6068 -156.559 -1193.54 ENERGY: 3380600 6356.1440 12302.8303 4981.0790 252.7159 -113261.7471 1075.4311 1.7156 0.0000 35025.0610 -53266.7704 306.8678 -88291.8313 -53080.2022 308.0873 -12062.6048 -48.4219 455843.5904 0.0449 6.0544 SMD 3380700 -13.8801 -2.74809 -27.594 0 0 -290.067 PRESSURE: 3380700 -12220.7 5.84007 -523.699 5.84007 -11771.9 -225.726 -524.875 -239.545 -13744.3 GPRESSURE: 3380700 406.93 172.791 -232.863 140.351 310.993 -34.7023 -144.619 -72.0373 -1260.94 PRESSAVG: 3380700 728.128 79.807 59.4445 79.807 418.625 -94.0992 55.5257 -114.3 -1193.11 GPRESSAVG: 3380700 728.522 89.406 66.4638 66.7295 414.351 -94.7421 49.9183 -114.159 -1188.03 ENERGY: 3380700 6407.5818 12181.4460 4970.1059 242.8859 -113656.6924 1180.4812 0.9734 0.0000 35397.9963 -53275.2217 310.1352 -88673.2181 -53084.6551 308.6352 -12578.9709 -181.0068 454719.9400 -15.4510 -15.0530 SMD 3380800 -13.4735 -3.19307 -28.3006 0 0 -44.9614 PRESSURE: 3380800 -11620.6 213.051 -244.36 213.051 -11920.1 129.322 -248.213 117.366 -13372 GPRESSURE: 3380800 634.697 260.76 -69.5462 167.046 313.765 138.043 108.892 207.353 -1085.4 PRESSAVG: 3380800 826.992 66.3916 -42.8282 66.3916 448.946 -85.9587 -44.9836 -101.007 -1135.14 GPRESSAVG: 3380800 818.442 63.5178 -43.8769 79.6178 445.055 -91.3574 -41.9322 -109.781 -1136.22 ENERGY: 3380800 6406.4650 12333.1394 5020.2739 233.2002 -113264.7554 1104.6092 1.4155 0.0000 34934.8794 -53230.7730 306.0777 -88165.6523 -53051.7308 308.6052 -12304.2590 -45.6449 454390.0004 46.9317 42.4266 SMD 3380900 -13.2046 -2.9955 -28.7336 0 -0 105.115 PRESSURE: 3380900 -11213.2 5.25941 67.8147 5.25941 -11782 89.7045 60.3187 86.8537 -13563.2 GPRESSURE: 3380900 814.414 94.02 26.8132 -22.699 268.965 197.404 -118.167 48.5121 -1266.72 PRESSAVG: 3380900 691.937 19.3162 65.2599 19.3162 447.89 -57.6626 60.1071 -65.7231 -1197.97 GPRESSAVG: 3380900 689.725 18.7589 59.5579 5.776 450.603 -56.3693 64.5933 -63.7951 -1206.56 ENERGY: 3380900 6380.5713 12257.9356 4930.8649 254.1312 -113492.4002 1250.1002 0.8830 0.0000 35196.8474 -53221.0667 308.3729 -88417.9140 -53033.7267 309.1302 -12186.1326 -61.1138 454743.2505 -19.3813 -22.0759 SMD 3381000 -13.0704 -2.98748 -28.354 0 0 -27.0829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3381000 -11237.1 194.535 98.0936 194.535 -11712.9 -186.347 82.6035 -192.181 -13270.7 GPRESSURE: 3381000 748.675 101.338 48.2411 164.515 557.014 -123.083 109.161 -83.9317 -920.465 PRESSAVG: 3381000 829.998 44.5196 34.9001 44.5196 400.164 -119.034 23.7375 -122.093 -1242.92 GPRESSAVG: 3381000 835.647 51.7629 48.0274 50.6668 403.336 -121.853 23.7883 -125.031 -1227.57 TIMING: 3381000 CPU: 48691.8, 0.023139/step Wall: 48691.8, 0.023139/step, 24.9259 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3381000 6427.9608 12286.0682 4946.8064 270.4055 -113656.8174 1274.8888 1.9112 0.0000 35207.8086 -53240.9678 308.4689 -88448.7764 -53057.9399 308.4019 -12073.5445 128.4079 455166.2553 -4.2525 3.8048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3381000 WRITING COORDINATES TO DCD FILE AT STEP 3381000 WRITING COORDINATES TO RESTART FILE AT STEP 3381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3381000 FINISHED WRITING RESTART VELOCITIES SMD 3381100 -13.099 -3.05756 -28.4992 0 -0 22.9873 PRESSURE: 3381100 -11228.2 85.9347 -8.71201 85.9347 -12252.2 -27.7641 -20.9016 -24.3159 -12694.9 GPRESSURE: 3381100 728.842 -83.4435 51.1034 83.3623 410.575 -28.1986 -36.8045 4.01379 -796.314 PRESSAVG: 3381100 830.352 27.792 42.7158 27.792 337.95 -13.0794 27.729 -10.8627 -1137.13 GPRESSAVG: 3381100 832.355 15.2728 34.4855 40.1593 336.416 -18.7552 15.6203 0.791785 -1148.72 ENERGY: 3381100 6365.7533 12275.1575 5034.1570 255.0940 -113618.6005 1344.1183 1.4697 0.0000 35061.1222 -53281.7285 307.1837 -88342.8507 -53091.0192 308.5833 -12058.4402 114.3677 453904.2000 10.3918 6.6827 SMD 3381200 -13.337 -2.78941 -28.4576 0 -0 8.20024 PRESSURE: 3381200 -11122.5 50.0449 -134.551 50.0449 -12193.1 -33.3499 -137.744 -34.7071 -13722.3 GPRESSURE: 3381200 786.369 102.036 -26.8103 104.405 377.094 -50.736 63.7446 -120.916 -1348.19 PRESSAVG: 3381200 860.584 95.8848 92.2971 95.8848 249.823 71.7831 83.1509 73.7151 -1129.52 GPRESSAVG: 3381200 857.347 107.379 96.0176 86.8777 248.705 73.489 97.0908 69.3549 -1130.53 ENERGY: 3381200 6393.4339 12277.7163 4941.8852 250.0339 -113414.5452 1083.1850 0.7654 0.0000 35137.0384 -53330.4871 307.8489 -88467.5255 -53139.9315 308.4123 -12345.9971 -61.5767 455668.8266 -6.3703 -8.1596 SMD 3381300 -13.1631 -3.01645 -28.2845 0 0 -52.2847 PRESSURE: 3381300 -11414.3 -143.302 -165.364 -143.302 -12506.3 -284.545 -173.72 -284.565 -13074.9 GPRESSURE: 3381300 591.302 -178.897 -7.92782 -147.412 69.7726 -228.202 -174.162 -320.157 -838.437 PRESSAVG: 3381300 729.643 70.4621 53.5618 70.4621 393.195 42.3176 47.9903 39.2943 -1152.87 GPRESSAVG: 3381300 732.666 67.9934 40.4984 76.9811 390.127 50.5006 57.5708 27.0829 -1150.09 ENERGY: 3381300 6399.8663 12235.2479 4965.5261 232.6390 -113539.9679 1244.0570 1.9497 0.0000 35073.2060 -53387.4759 307.2896 -88460.6819 -53202.5705 307.4406 -12331.8209 -59.1208 455368.8387 -10.0115 -9.0979 SMD 3381400 -13.7089 -2.83551 -28.0529 0 0 -133.092 PRESSURE: 3381400 -11278.6 105.281 102.201 105.281 -11656.4 228.389 102.126 229.402 -12973.9 GPRESSURE: 3381400 883.116 197.954 19.2052 22.7831 775.176 302.086 -30.5983 292.258 -847.191 PRESSAVG: 3381400 753.027 87.1399 1.7515 87.1399 325.469 152.482 -2.59278 152.415 -1117.12 GPRESSAVG: 3381400 761.841 90.1072 5.23006 87.0771 322.538 137.501 -16.5579 155.788 -1123.77 ENERGY: 3381400 6316.7552 12173.3209 4968.0212 236.4063 -113515.0602 1266.7610 1.6117 0.0000 35208.1265 -53344.0575 308.4717 -88552.1839 -53158.2821 308.6613 -11969.6324 270.3670 456012.4221 -12.8734 -13.1298 SMD 3381500 -14.0439 -2.46792 -28.1229 0 0 -109.127 PRESSURE: 3381500 -10797.6 -46.3085 86.1114 -46.3085 -11732.6 35.7681 78.1153 9.08779 -13574 GPRESSURE: 3381500 1191.54 -9.72846 -74.3766 33.7709 450.097 12.9696 82.8854 -76.7872 -1288.32 PRESSAVG: 3381500 783.1 36.5232 94.1621 36.5232 250.165 -87.7709 88.4198 -94.6329 -1111.84 GPRESSAVG: 3381500 773.483 27.9382 86.2119 36.4111 250.842 -74.1865 88.7325 -93.0638 -1108.11 ENERGY: 3381500 6459.3108 12167.0115 5013.4046 264.4111 -113569.2487 1236.9488 2.2297 0.0000 35126.6280 -53299.3042 307.7577 -88425.9323 -53113.5158 307.8329 -12034.7435 117.7731 456503.0396 -26.1912 -27.9270 SMD 3381600 -14.1569 -2.93174 -28.3016 0 0 -47.3943 PRESSURE: 3381600 -11536.9 66.1512 171.08 66.1512 -12290.1 -281.057 163.877 -289.924 -12710.1 GPRESSURE: 3381600 791.585 17.3822 61.0313 14.8087 -83.1688 -258.121 4.44983 -236.603 -870.983 PRESSAVG: 3381600 731.613 12.9182 26.7563 12.9182 258.784 -53.1614 31.6451 -96.9589 -1013.3 GPRESSAVG: 3381600 734.28 15.2161 36.8654 1.6375 255.253 -52.3464 30.4461 -97.6216 -1001.46 ENERGY: 3381600 6338.4929 12324.6737 5067.0312 263.4535 -113418.7542 1143.0108 0.8952 0.0000 34982.2159 -53298.9810 306.4924 -88281.1969 -53113.3520 308.4080 -12179.0305 -54.1888 455374.5972 -7.6358 -3.9753 SMD 3381700 -13.835 -2.90879 -28.7748 0 -0 116.665 PRESSURE: 3381700 -11674.2 32.5913 332.432 32.5913 -11953.1 153.523 326.932 150.594 -13067.4 GPRESSURE: 3381700 728.319 60.0412 200.854 -25.5303 284.072 143.592 271.893 88.3853 -1070.75 PRESSAVG: 3381700 746.438 27.9983 107.846 27.9983 270.415 -97.5935 100.343 -104.009 -986.719 GPRESSAVG: 3381700 746.126 28.5947 110.718 31.4291 282.519 -101.254 93.8997 -99.7624 -993.966 ENERGY: 3381700 6329.6176 12158.3063 5040.2182 242.4727 -113440.1907 1180.8376 1.5013 0.0000 35112.8015 -53374.4353 307.6365 -88487.2369 -53179.3483 308.8379 -12231.5699 -19.4545 455486.7770 10.0450 11.5598 SMD 3381800 -14.0181 -2.93205 -28.5276 0 -0 30.4185 PRESSURE: 3381800 -12171.3 -234.318 284.851 -234.318 -12026.5 283.627 288.005 280.223 -13127.7 GPRESSURE: 3381800 424.256 -36.759 244.345 -127.131 478.485 115.73 261.326 111.708 -1004.61 PRESSAVG: 3381800 557.896 114.12 153.508 114.12 327.455 -8.25545 150.583 -12.5869 -899.959 GPRESSAVG: 3381800 558.105 112.724 154.569 126.638 324.876 -11.5429 153.749 -9.81134 -901.76 ENERGY: 3381800 6420.5603 12236.5937 4998.4346 247.9599 -113521.3989 1088.6997 0.5305 0.0000 35155.0065 -53373.6136 308.0063 -88528.6201 -53189.7959 307.9720 -12441.8352 -33.9576 454754.1642 -4.8694 -6.2599 SMD 3381900 -13.9177 -3.04979 -28.4776 0 -0 12.7178 PRESSURE: 3381900 -12258.6 185.194 62.5006 185.194 -12461.5 -117.99 63.3627 -122.704 -13457.9 GPRESSURE: 3381900 174.104 139.168 106.752 248.523 -150.371 -137.273 74.1493 -192.694 -1371.81 PRESSAVG: 3381900 512.609 33.072 123.34 33.072 530.115 -20.9606 124.902 -24.6614 -1048.47 GPRESSAVG: 3381900 511.452 44.0915 116.228 18.9072 525.864 -18.6589 130.333 -26.8491 -1047.98 ENERGY: 3381900 6452.7599 12119.8286 5008.7324 241.2531 -113561.8442 1053.7655 1.2896 0.0000 35282.4413 -53401.7738 309.1228 -88684.2152 -53217.7881 308.5478 -12726.0369 -449.3593 454981.9243 -1.9139 -3.5559 SMD 3382000 -14.1491 -2.55446 -28.6616 0 -0 76.2707 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3382000 -11983.9 318.182 -67.6567 318.182 -11502.6 -115.11 -55.7325 -147.743 -12971.5 GPRESSURE: 3382000 220.327 273.39 122.003 245.813 508.999 -98.6921 42.9732 -127.153 -952.14 PRESSAVG: 3382000 555.305 127.697 122.776 127.697 373.65 -70.3754 125.911 -81.2757 -972.599 GPRESSAVG: 3382000 545.306 114.732 120.387 127.181 372.923 -68.5025 123.504 -75.4394 -976.093 TIMING: 3382000 CPU: 48714.8, 0.0230191/step Wall: 48714.8, 0.0230191/step, 24.7903 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3382000 6402.2760 12216.4827 5045.2344 251.5615 -113464.6219 1122.0926 1.5007 0.0000 35142.6801 -53282.7939 307.8983 -88425.4740 -53097.0080 308.2978 -12152.6646 -74.2715 455021.0065 -14.5480 -19.2878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3382000 WRITING COORDINATES TO DCD FILE AT STEP 3382000 WRITING COORDINATES TO RESTART FILE AT STEP 3382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3382000 FINISHED WRITING RESTART VELOCITIES SMD 3382100 -14.0741 -2.55874 -28.6954 0 -0 87.6935 PRESSURE: 3382100 -12099.4 -210.801 -258.066 -210.801 -12261.7 -41.439 -259.375 -70.6683 -13152.3 GPRESSURE: 3382100 318.568 117.546 -32.2567 114.352 203.679 -69.7817 -100.474 -73.9118 -945.667 PRESSAVG: 3382100 546.548 86.4953 74.1406 86.4953 393.017 -60.0097 77.6894 -88.7988 -976.682 GPRESSAVG: 3382100 555.4 90.2663 82.1515 87.0759 389.913 -68.5193 83.1937 -88.4399 -965.062 ENERGY: 3382100 6442.2877 12216.6339 5023.3007 249.1366 -113637.9029 1261.5279 1.5346 0.0000 35163.8502 -53279.6315 308.0838 -88443.4816 -53100.7528 308.3889 -12504.4657 -141.1398 454401.7273 -12.3725 -6.5831 SMD 3382200 -13.957 -2.85556 -28.7197 0 -0 95.7777 PRESSURE: 3382200 -11334.7 196.997 627.839 196.997 -11612.3 -72.0977 618.968 -87.106 -12837.5 GPRESSURE: 3382200 782.605 285.298 561.112 123.965 595.867 94.2132 490.507 -12.2099 -783.965 PRESSAVG: 3382200 538.477 29.3764 100.864 29.3764 451.77 16.4109 92.6556 -1.50957 -989.78 GPRESSAVG: 3382200 533.015 33.6969 92.0154 31.9249 469.434 32.2792 85.7808 -6.63399 -1000.02 ENERGY: 3382200 6442.2845 12267.3394 5001.1518 264.4956 -113511.7205 1354.8656 1.7328 0.0000 34917.9936 -53261.8573 305.9297 -88179.8508 -53079.5883 308.2781 -11928.1614 198.1690 455435.4562 0.1558 0.8101 SMD 3382300 -14.135 -2.55612 -28.6727 0 -0 79.0998 PRESSURE: 3382300 -11353.4 -94.2998 135.381 -94.2998 -12262.9 264.327 150.472 214.308 -13731 GPRESSURE: 3382300 652.525 15.408 90.7547 -176.266 217.618 99.5764 172.762 94.8678 -1405.96 PRESSAVG: 3382300 551.817 35.3187 136.968 35.3187 520.696 -21.7023 140.828 -50.2552 -1129.15 GPRESSAVG: 3382300 558.031 29.3817 141.787 35.7427 513.002 -27.6413 141.407 -52.7424 -1130.84 ENERGY: 3382300 6427.4998 12100.5963 5046.1862 265.1094 -113158.3278 997.2240 1.1621 0.0000 35138.3599 -53182.1901 307.8605 -88320.5499 -52993.1083 307.9817 -12449.0724 -178.6058 456592.2420 -18.8786 -19.9360 SMD 3382400 -13.9708 -2.61994 -28.8738 0 -0 148.627 PRESSURE: 3382400 -12269.4 352.71 135.97 352.71 -12163.5 469.331 129.317 454.059 -13284.6 GPRESSURE: 3382400 505.389 315.961 187.66 281.453 390.402 288.077 119.724 384.631 -1129.09 PRESSAVG: 3382400 649.886 26.3142 17.378 26.3142 472.469 -11.5779 17.7331 -39.3814 -1067.07 GPRESSAVG: 3382400 651.654 28.2494 20.3482 30.6825 471.376 -15.3527 13.3882 -40.3095 -1067.9 ENERGY: 3382400 6433.5767 12310.9511 4992.6283 250.6370 -113364.2996 1244.3046 0.8699 0.0000 34928.5252 -53202.8068 306.0220 -88131.3319 -53016.6253 308.1519 -12572.5187 -77.7674 455554.4082 18.4273 18.3758 SMD 3382500 -14.1612 -2.73038 -28.7911 0 -0 119.538 PRESSURE: 3382500 -11646.1 256.429 202.895 256.429 -11842.8 -188.128 197.094 -201.614 -13200.7 GPRESSURE: 3382500 733.99 258.806 156.083 150.758 638.96 -305.372 -40.3605 -99.5413 -1157.82 PRESSAVG: 3382500 661.38 -25.6009 107.646 -25.6009 381.166 -4.40676 106.382 -27.1866 -1051.95 GPRESSAVG: 3382500 663.971 -24.0676 100.567 -28.7291 372.099 -7.75766 106.941 -25.2873 -1052.01 ENERGY: 3382500 6338.7819 12255.1729 5077.8021 266.4206 -113617.4481 1340.1077 1.2059 0.0000 35100.1604 -53237.7967 307.5258 -88337.9571 -53050.3486 307.8808 -12229.8464 71.7092 455721.1549 -3.1361 -5.3139 SMD 3382600 -14.1631 -2.95225 -28.2394 0 0 -72.4592 PRESSURE: 3382600 -11524.8 -256.107 102.848 -256.107 -12295.3 -179.684 97.5283 -191.734 -13152.4 GPRESSURE: 3382600 686.31 -22.7934 1.06816 -92.2572 -115.283 -169.025 0.0757647 22.034 -1307.65 PRESSAVG: 3382600 725.433 54.3565 198.682 54.3565 420.437 -32.6525 200.75 -54.261 -1059.29 GPRESSAVG: 3382600 711.074 46.112 196.523 56.3529 420.05 -24.9088 214.904 -49.8381 -1058.79 ENERGY: 3382600 6494.0516 12166.7471 4989.0322 258.1595 -113156.2468 1107.9205 0.6773 0.0000 35029.5041 -53110.1544 306.9067 -88139.6586 -52931.0978 308.7036 -12324.1523 -245.5409 455312.9400 28.8611 24.1112 SMD 3382700 -14.3939 -2.67104 -28.3483 0 0 -34.979 PRESSURE: 3382700 -11073.3 39.9832 230.468 39.9832 -12117.2 155.443 257.491 80.6935 -13505 GPRESSURE: 3382700 699.719 49.7868 209.241 50.8682 76.5506 -54.5081 96.7928 -89.7415 -1268.36 PRESSAVG: 3382700 678.851 35.3843 129.098 35.3843 314.836 -59.1852 131.259 -85.1682 -1024.22 GPRESSAVG: 3382700 683.359 37.296 128.742 38.0733 313.97 -62.8376 122.584 -92.6635 -1013.88 ENERGY: 3382700 6424.4315 12313.2472 5044.3309 257.8434 -113213.6896 804.3532 1.3437 0.0000 35216.2366 -53151.9030 308.5428 -88368.1396 -52960.9332 308.1344 -12231.8556 -164.0297 455863.0056 -10.1781 -5.5176 SMD 3382800 -13.9951 -2.84955 -28.643 0 -0 67.0395 PRESSURE: 3382800 -11746.4 -91.4369 369.592 -91.4369 -11969.3 -64.2349 362.017 -96.7064 -13199.1 GPRESSURE: 3382800 306.155 -141.108 375.986 -46.7344 306.448 104.676 87.7503 -203.753 -918.399 PRESSAVG: 3382800 689.883 3.88914 133.083 3.88914 362.909 -69.458 133.484 -108.338 -1079.82 GPRESSAVG: 3382800 693.478 8.23276 138.875 1.35756 367.949 -65.2738 133.701 -101.912 -1087 ENERGY: 3382800 6307.0953 12367.9394 5016.7015 262.1460 -113563.4611 1248.5773 2.8214 0.0000 35288.2076 -53069.9727 309.1733 -88358.1804 -52880.7262 309.7324 -12304.9410 -101.9319 455801.7132 -9.0083 -8.5234 SMD 3382900 -13.769 -2.68903 -28.473 0 -0 7.64998 PRESSURE: 3382900 -11404.8 82.3825 268.282 82.3825 -11488.2 -40.4831 263.663 -58.907 -13340 GPRESSURE: 3382900 784.022 125.033 322.257 37.828 782.719 204.991 251.396 49.1845 -1176.58 PRESSAVG: 3382900 761.75 7.57211 121.906 7.57211 493.714 -55.1571 114.472 -83.8227 -1205.81 GPRESSAVG: 3382900 760.905 3.21424 129.821 13.6102 490.382 -54.5786 116.736 -88.9301 -1197.96 ENERGY: 3382900 6433.7733 12290.3804 5021.5703 256.3504 -113750.5588 1450.8607 2.5873 0.0000 35286.2821 -53008.7543 309.1565 -88295.0364 -52831.9412 310.0210 -12077.6656 130.0536 456136.4422 16.5506 17.7748 SMD 3383000 -13.639 -2.59039 -28.7004 0 -0 86.288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3383000 -11197.1 91.4542 22.669 91.4542 -11351.3 -99.1548 19.1341 -129.116 -12586.9 GPRESSURE: 3383000 1156.85 227.573 -213.092 120.266 1094.46 -177.601 -22.7276 -322.992 -561.511 PRESSAVG: 3383000 697.325 -56.9899 139.15 -56.9899 388.666 57.0106 141.298 23.7794 -1115.52 GPRESSAVG: 3383000 704.022 -60.0811 129.661 -61.3931 395.461 54.5624 140.948 26.9747 -1122.52 TIMING: 3383000 CPU: 48737.9, 0.0230577/step Wall: 48737.9, 0.0230577/step, 24.8255 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3383000 6409.9429 12351.6738 5089.0743 263.7443 -113647.8871 1439.3223 2.1986 0.0000 34988.9546 -53102.9763 306.5515 -88091.9310 -52922.0100 309.3430 -11711.7987 563.2668 455479.7380 -9.8417 -7.6785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3383000 WRITING COORDINATES TO DCD FILE AT STEP 3383000 WRITING COORDINATES TO RESTART FILE AT STEP 3383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3383000 FINISHED WRITING RESTART VELOCITIES SMD 3383100 -13.9722 -2.7049 -28.7603 0 -0 106.761 PRESSURE: 3383100 -11435.2 -19.7867 153.918 -19.7867 -12327.9 -140.882 150.997 -168.879 -13152.7 GPRESSURE: 3383100 756.254 -63.4535 57.7493 245.092 133.136 -199.549 -56.278 -275.052 -937.109 PRESSAVG: 3383100 729.059 -10.4709 84.7246 -10.4709 402.709 -21.0606 84.1692 -49.1416 -1079.81 GPRESSAVG: 3383100 721.398 -4.59411 84.9273 -9.26009 398.89 -19.7693 77.6356 -55.6713 -1072.38 ENERGY: 3383100 6514.6709 12259.8874 5004.1345 270.1492 -113342.1725 1045.1648 2.3836 0.0000 35146.5538 -53099.2282 307.9322 -88245.7821 -52913.1094 308.9723 -12305.2635 -15.9066 455158.9340 17.3191 15.9687 SMD 3383200 -14.0535 -2.78453 -28.3121 0 0 -49.2847 PRESSURE: 3383200 -11599.6 265.898 40.9807 265.898 -11916.3 78.8116 46.5678 40.4144 -13771.8 GPRESSURE: 3383200 661.246 358.279 60.1365 274.702 307.971 49.4156 141.248 -36.3152 -1402.86 PRESSAVG: 3383200 755.157 57.6518 134.162 57.6518 374.517 2.74377 148.871 -55.5792 -1136.65 GPRESSAVG: 3383200 753.399 57.7135 131.932 44.5045 372.521 -4.34317 154.424 -51.0953 -1140 ENERGY: 3383200 6412.1989 12308.3332 4977.6490 262.9902 -113235.2800 1115.0542 2.8911 0.0000 35071.5931 -53084.5703 307.2755 -88156.1634 -52893.5871 308.6305 -12429.2616 -144.5473 455214.1442 -2.3238 -4.6938 LDB: ============= START OF LOAD BALANCING ============== 48750.1 LDB: ============== END OF LOAD BALANCING =============== 48750.1 SMD 3383300 -14.055 -2.77986 -28.7026 0 -0 86.0099 PRESSURE: 3383300 -10900.9 -350.524 86.9315 -350.524 -11420.4 -80.214 87.4456 -110.946 -13922 GPRESSURE: 3383300 1312.81 -178.514 183.245 -238.23 615.429 142.94 115.379 6.88128 -1397.11 PRESSAVG: 3383300 822.218 90.6775 -50.1306 90.6775 304.296 -24.0437 -33.7929 -84.2456 -1177.92 GPRESSAVG: 3383300 824.934 89.8241 -43.5576 97.1021 306.964 -12.5618 -33.4426 -89.0983 -1179.27 ENERGY: 3383300 6470.1429 12229.9510 5029.7005 246.4119 -113655.1500 1354.3525 2.8196 0.0000 35129.0117 -53192.7598 307.7786 -88321.7715 -53011.9654 309.1247 -12081.1299 177.0451 454916.4757 -17.1361 -15.7915 LDB: ============= START OF LOAD BALANCING ============== 48752.4 LDB: TIME 48752.4 LOAD: AVG 1.51772 MAX 1.54846 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23301 LDB: TIME 48752.4 LOAD: AVG 1.51772 MAX 1.54846 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23301 LDB: ============== END OF LOAD BALANCING =============== 48752.4 SMD 3383400 -13.4891 -2.50601 -28.6447 0 -0 65.5665 PRESSURE: 3383400 -11583 -57.8514 394.937 -57.8514 -11720 -344.984 398.02 -366.273 -13155 GPRESSURE: 3383400 408.701 29.1853 197.491 -80.4094 299.902 -102.953 -53.5995 -165.229 -973.457 PRESSAVG: 3383400 717.034 -26.7159 60.7766 -26.7159 434.772 -16.9734 69.3792 -54.7407 -1124.97 GPRESSAVG: 3383400 721.067 -14.0696 50.9735 -19.7171 424.967 -22.0534 67.4952 -56.6471 -1121.68 ENERGY: 3383400 6338.8853 12329.6472 4942.0058 245.2321 -113358.1520 1095.2082 1.5120 0.0000 35157.6307 -53248.0308 308.0293 -88405.6614 -53062.1713 308.9495 -12152.6558 -88.2845 455482.2217 8.9445 8.1185 SMD 3383500 -13.541 -2.41668 -29.0124 0 -0 192.949 PRESSURE: 3383500 -12143.5 -76.3345 -31.6888 -76.3345 -11876.2 -44.2274 -22.9822 -73.5691 -13064 GPRESSURE: 3383500 403.947 62.685 -226.165 -91.8355 215.895 -107.102 -148.552 0.633543 -1073.92 PRESSAVG: 3383500 726.048 52.3987 65.0746 52.3987 399.808 8.18699 70.2259 -15.1722 -1111.55 GPRESSAVG: 3383500 733.394 46.9311 67.3922 54.2609 410.103 5.56959 70.1271 -10.2878 -1125.9 ENERGY: 3383500 6353.8777 12248.8747 4987.5404 247.3307 -113564.0313 1262.1196 1.7737 0.0000 35164.6409 -53297.8736 308.0907 -88462.5146 -53108.0756 308.6882 -12361.2252 -151.3604 455775.1110 4.7677 5.8664 SMD 3383600 -13.7122 -2.5949 -28.939 0 -0 167.097 PRESSURE: 3383600 -11338.8 284.185 -54.1798 284.185 -11823.4 113.526 -52.5106 92.645 -13543.5 GPRESSURE: 3383600 817.37 299.01 64.947 190.337 671.966 79.2007 2.27456 21.4368 -1405.35 PRESSAVG: 3383600 663.352 -23.3274 42.707 -23.3274 380.188 4.99919 61.9518 -49.257 -1031.99 GPRESSAVG: 3383600 663.993 -21.2466 36.8613 -25.8658 383.119 14.1008 63.9841 -54.7947 -1024.25 ENERGY: 3383600 6410.2022 12351.6585 5001.8969 240.8674 -113486.9713 1286.5410 2.0568 0.0000 35018.3296 -53175.4189 306.8088 -88193.7485 -52990.7629 308.6412 -12235.2071 27.9954 455676.4879 3.8513 7.6203 SMD 3383700 -13.4103 -2.1975 -28.5701 0 -0 38.5827 PRESSURE: 3383700 -11549.4 3.96833 263.291 3.96833 -12374.4 13.3439 295.34 -55.3865 -13074.3 GPRESSURE: 3383700 563.428 222.465 178.613 -30.9246 397.354 -118.06 298.509 -317.137 -889.369 PRESSAVG: 3383700 719.76 11.007 10.5931 11.007 346.069 -36.4624 20.1428 -65.9802 -1118.98 GPRESSAVG: 3383700 717.201 5.04233 24.6983 3.62426 346.163 -48.4745 20.6526 -61.1567 -1117.52 ENERGY: 3383700 6424.3574 12319.5005 4973.1152 260.4920 -113516.4462 1179.2283 1.1809 0.0000 35179.6081 -53178.9638 308.2218 -88358.5719 -53000.1344 308.4691 -12332.7303 23.8045 455449.5282 -17.7169 -18.0509 SMD 3383800 -13.3553 -2.54059 -28.6035 0 -0 49.8394 PRESSURE: 3383800 -11738.3 41.3765 289.79 41.3765 -12552.9 15.1791 292.536 2.83507 -13318.5 GPRESSURE: 3383800 482.985 -80.1607 85.0085 247.613 -32.3946 10.7771 87.3542 -224.352 -1112.93 PRESSAVG: 3383800 624.53 77.1791 78.8547 77.1791 293.474 55.4134 95.5044 16.467 -982.888 GPRESSAVG: 3383800 616.925 68.9876 78.9477 78.2184 294.317 70.0283 99.6548 3.71017 -983.969 ENERGY: 3383800 6442.4865 12244.2946 5011.8472 257.9405 -113203.2285 1031.4870 1.1014 0.0000 35100.2173 -53113.8540 307.5263 -88214.0714 -52928.1344 308.8193 -12536.5896 -220.7812 456629.8937 -21.6281 -24.2423 SMD 3383900 -13.2576 -2.71543 -28.7011 0 -0 83.4045 PRESSURE: 3383900 -12083.2 -130.823 -0.108676 -130.823 -12112.2 -164.705 -2.23652 -183.35 -12908.2 GPRESSURE: 3383900 436.962 20.427 -63.2098 20.6394 80.5925 10.6684 22.6012 -120.335 -822.296 PRESSAVG: 3383900 687.863 -3.18371 72.3288 -3.18371 361.026 51.429 73.4021 34.4484 -1062.61 GPRESSAVG: 3383900 686.067 3.94292 68.1047 -3.33019 349.928 52.7231 64.1526 42.8172 -1066.34 ENERGY: 3383900 6422.5621 12270.5805 5045.7840 257.5770 -113455.0955 1222.6299 1.3880 0.0000 35069.8890 -53164.6850 307.2606 -88234.5740 -52979.4054 308.4105 -12367.9032 -101.5807 455508.7632 -4.5754 -10.1139 SMD 3384000 -13.3326 -2.8312 -28.318 0 0 -50.0203 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3384000 -11647.5 264.473 -190.279 264.473 -11719.7 94.7025 -186.49 77.3975 -12876.8 GPRESSURE: 3384000 578.767 65.8319 -6.77716 153.852 163.807 104.833 -53.4662 27.1639 -771.835 PRESSAVG: 3384000 738.07 -7.23309 58.8445 -7.23309 357.77 44.4301 57.7464 22.7311 -1081.09 GPRESSAVG: 3384000 735.905 3.54438 59.7022 -10.4181 361.092 35.7363 64.0004 38.6909 -1081.11 TIMING: 3384000 CPU: 48761, 0.0230694/step Wall: 48761, 0.0230694/step, 24.8316 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3384000 6356.2836 12340.9390 5016.9986 262.1599 -113449.5707 1343.9972 1.2930 0.0000 35018.9611 -53108.9383 306.8144 -88127.8994 -52925.1989 308.1957 -12081.3346 -9.7534 455385.2282 4.9163 5.2945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3384000 WRITING COORDINATES TO DCD FILE AT STEP 3384000 WRITING COORDINATES TO RESTART FILE AT STEP 3384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3384000 FINISHED WRITING RESTART VELOCITIES SMD 3384100 -13.8788 -3.26575 -28.0647 0 0 -138.373 PRESSURE: 3384100 -11436.1 -22.0935 28.6806 -22.0935 -11474.2 -402.263 37.7919 -409.92 -12825.9 GPRESSURE: 3384100 771.282 -146.999 147.041 -128.849 524.775 -220.255 -64.8238 -23.0676 -757.93 PRESSAVG: 3384100 623.369 24.1705 133.861 24.1705 438.792 -38.9107 141.318 -51.1616 -1056.12 GPRESSAVG: 3384100 624.503 17.0946 139.746 27.8941 442.583 -46.9318 135.731 -66.3642 -1050.73 ENERGY: 3384100 6422.8581 12224.2460 4961.6327 249.3469 -113459.4101 1247.1995 1.6969 0.0000 35243.2412 -53109.1888 308.7794 -88352.4301 -52920.2071 308.0029 -11912.0811 179.3755 454884.9674 2.0122 5.4521 SMD 3384200 -14.1661 -2.86702 -28.2692 0 0 -67.6592 PRESSURE: 3384200 -11914.4 210.337 -45.6514 210.337 -11867.7 -276.936 -39.8872 -276.722 -12775.8 GPRESSURE: 3384200 376.507 244.631 -197.367 249.507 408.315 -47.6046 -25.4633 120.733 -755.191 PRESSAVG: 3384200 493.958 74.8929 165.931 74.8929 508.688 -5.42752 173.104 -10.2882 -1006.24 GPRESSAVG: 3384200 500.926 73.8547 161.009 74.8667 519.455 3.09509 167.922 -8.40425 -1012.93 ENERGY: 3384200 6510.1625 12370.9590 4964.4144 246.5929 -113424.4351 1290.9561 1.0615 0.0000 35004.1568 -53036.1320 306.6847 -88040.2888 -52859.6061 309.2313 -12185.9310 9.8770 456405.0547 -1.1983 2.4844 SMD 3384300 -13.9949 -2.67287 -28.1634 0 0 -104.763 PRESSURE: 3384300 -11700.5 -156.123 137.451 -156.123 -11540.4 68.5189 151.257 45.662 -13495.3 GPRESSURE: 3384300 414.257 -25.4951 84.6975 -99.0762 464.008 129.507 162.592 -81.472 -1256.41 PRESSAVG: 3384300 586.116 65.3037 58.6778 65.3037 426.026 78.2324 66.3975 74.9958 -1107.18 GPRESSAVG: 3384300 581.454 65.2029 53.7363 59.0197 419.198 75.7213 72.7173 76.3376 -1100.44 ENERGY: 3384300 6440.1297 12376.3410 5016.1692 266.4159 -113426.0763 1263.0388 1.6794 0.0000 35051.4708 -53010.8316 307.0992 -88062.3024 -52824.7173 308.8210 -12245.4176 -126.0477 456165.7452 -31.6777 -33.2632 SMD 3384400 -13.8279 -2.80734 -28.7063 0 -0 83.476 PRESSURE: 3384400 -12009.7 -292.276 58.7067 -292.276 -11566.9 -338.115 58.2956 -353.433 -12958.6 GPRESSURE: 3384400 533.607 -201.23 30.6959 -206.724 593.135 -350.354 -7.31696 -225.831 -861.406 PRESSAVG: 3384400 515.206 -45.5925 -0.745865 -45.5925 444.851 -79.7808 10.7218 -111.717 -965.06 GPRESSAVG: 3384400 517.727 -58.6835 0.738668 -33.6031 439.888 -79.0526 3.26045 -115.001 -966.59 ENERGY: 3384400 6473.8880 12342.1281 4966.1486 248.1181 -113670.7897 1205.9996 1.8298 0.0000 35339.7620 -53092.9155 309.6250 -88432.6776 -52905.5356 309.5431 -12178.3757 88.4452 455689.5424 -1.6673 -2.9916 SMD 3384500 -13.8348 -3.11079 -28.5007 0 -0 11.7183 PRESSURE: 3384500 -11673.3 94.4202 -404.332 94.4202 -11318 -103.836 -412.614 -126.776 -13319.3 GPRESSURE: 3384500 468.094 91.8179 -87.7888 -33.1833 775.417 -83.9759 -61.915 -162.301 -1072.31 PRESSAVG: 3384500 610.072 20.9116 55.9352 20.9116 579.905 -84.1723 51.8831 -102.015 -1206.98 GPRESSAVG: 3384500 610.939 27.2284 64.3673 18.2552 583.405 -88.8064 56.1433 -98.6295 -1213.51 ENERGY: 3384500 6378.8337 12456.6741 4969.9584 243.0901 -113800.2809 1356.9262 2.2782 0.0000 35291.5094 -53101.0108 309.2023 -88392.5202 -52916.3106 309.8420 -12103.5465 57.0667 455184.0351 -5.6683 -6.3897 SMD 3384600 -13.9375 -3.1206 -28.857 0 -0 135.126 PRESSURE: 3384600 -11827 189.733 -327.976 189.733 -10991.4 -21.7472 -341.699 -35.7302 -12836.7 GPRESSURE: 3384600 566.991 166.744 -198.256 75.3283 976.212 -63.3506 -158.123 -26.8855 -785.704 PRESSAVG: 3384600 542.216 154.889 -181.157 154.889 619.772 16.285 -190.425 -1.76119 -1040.54 GPRESSAVG: 3384600 534.129 168.296 -173.9 151.346 619.998 22.0419 -187.653 -11.4945 -1037.31 ENERGY: 3384600 6376.1726 12238.4196 4969.7319 247.1043 -113531.8314 1261.2478 1.9271 0.0000 35359.0779 -53078.1502 309.7942 -88437.2281 -52891.5599 309.5852 -11885.0436 252.4995 455246.5419 40.4827 38.9387 SMD 3384700 -13.8226 -3.11512 -29.1712 0 -0 243.938 PRESSURE: 3384700 -11793.8 132.138 -179.268 132.138 -11737.4 -243.249 -187.358 -248.681 -13852.1 GPRESSURE: 3384700 645.132 195.597 -54.3202 103.032 200.203 -111.895 79.0788 -211.134 -1429.42 PRESSAVG: 3384700 530.312 78.2098 -85.7787 78.2098 652.788 -9.5352 -95.6548 -17.5802 -1228.75 GPRESSAVG: 3384700 538.275 64.959 -96.8417 78.7442 644.893 -9.11135 -89.1586 -26.4024 -1228.85 ENERGY: 3384700 6528.1067 12172.7174 5030.4826 242.3404 -113616.7401 1292.4110 1.9626 0.0000 35208.5293 -53140.1900 308.4752 -88348.7194 -52948.4433 309.0413 -12461.1021 -194.6937 455834.1971 -15.2151 -15.2267 SMD 3384800 -13.6631 -2.53106 -29.0879 0 -0 214.647 PRESSURE: 3384800 -11251.2 -257.259 -405.066 -257.259 -10967.1 -49.2983 -407.934 -54.5829 -13255.1 GPRESSURE: 3384800 868.608 -101.674 22.036 -215.311 1085.25 -193.941 -295.88 283.276 -1015.25 PRESSAVG: 3384800 607.942 26.0152 -26.595 26.0152 610.482 -116.121 -32.1383 -118.709 -1178.14 GPRESSAVG: 3384800 608.214 33.672 -32.7719 27.8949 613.699 -112.885 -37.2856 -112.947 -1174.97 ENERGY: 3384800 6368.9699 12308.4468 5032.1234 245.4233 -113558.4951 1308.1511 1.5799 0.0000 35189.2170 -53104.5838 308.3060 -88293.8008 -52908.8093 309.4010 -11824.4731 312.8689 454287.5282 13.4288 15.6486 SMD 3384900 -13.4245 -2.43019 -28.6509 0 -0 62.5015 PRESSURE: 3384900 -11341.3 260.18 -190.928 260.18 -11828.1 32.7188 -193.531 16.2838 -13818.5 GPRESSURE: 3384900 555.716 293.405 -49.8252 144.147 219.065 110.626 -41.0079 45.3603 -1698.32 PRESSAVG: 3384900 638.199 42.985 -175.311 42.985 534.155 -85.5499 -167.396 -115.261 -1206.94 GPRESSAVG: 3384900 631.635 44.6735 -170.804 33.9859 541.313 -93.5582 -166.843 -102.767 -1208.66 ENERGY: 3384900 6436.7950 12267.3242 5096.4098 248.4817 -113468.7243 1163.7507 2.0214 0.0000 35129.3485 -53124.5930 307.7815 -88253.9415 -52936.5066 308.6564 -12329.2948 -307.8471 454642.0871 -11.5274 -11.9030 SMD 3385000 -13.7768 -2.63956 -28.4521 0 0 -6.90619 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3385000 -11747.3 185.854 -483.867 185.854 -11184.4 -156.27 -489.915 -162.754 -13496.3 GPRESSURE: 3385000 566.03 12.416 -146.821 -33.7927 792.528 -78.9198 -145.248 -79.1373 -1264.67 PRESSAVG: 3385000 633.211 -33.6757 -98.408 -33.6757 546.274 -63.9058 -99.8559 -78.4794 -1121.31 GPRESSAVG: 3385000 645.093 -33.9372 -102.618 -20.8203 539.226 -65.02 -100.186 -85.5306 -1120.17 TIMING: 3385000 CPU: 48784, 0.0229935/step Wall: 48784, 0.0229935/step, 24.7436 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3385000 6355.9496 12251.1424 4994.5376 264.7307 -113706.2912 1241.5747 2.4054 0.0000 35471.7931 -53124.1577 310.7818 -88595.9508 -52935.3691 309.0546 -12142.6738 31.2966 453742.6562 19.3931 21.3844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3385000 WRITING COORDINATES TO DCD FILE AT STEP 3385000 WRITING COORDINATES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART VELOCITIES SMD 3385100 -13.8633 -2.64826 -28.6238 0 -0 52.3966 PRESSURE: 3385100 -11678.7 79.9318 3.60278 79.9318 -10647.2 -20.0771 -1.18113 -27.3624 -13407.2 GPRESSURE: 3385100 776.33 20.5208 95.5225 -100.43 1250.93 55.8783 271.947 -89.9621 -1389.7 PRESSAVG: 3385100 660.519 18.7846 -183.145 18.7846 638.379 -45.9628 -190.965 -51.0186 -1233.43 GPRESSAVG: 3385100 660.202 8.5389 -179.089 3.95099 646.251 -40.4666 -193.213 -41.6658 -1233.67 ENERGY: 3385100 6384.8017 12269.0948 5070.8725 248.0309 -113547.7614 1255.0848 3.4528 0.0000 35196.9239 -53119.5000 308.3736 -88316.4239 -52933.4287 309.2029 -11911.0676 212.5188 454418.1534 21.8230 24.2608 SMD 3385200 -13.869 -2.71438 -28.632 0 -0 54.8873 PRESSURE: 3385200 -11742 294.842 -390.362 294.842 -11173 -161.855 -391.153 -169.696 -13235.2 GPRESSURE: 3385200 619.148 363.011 -312.493 157.938 1033.29 -94.1066 -368.665 -122.052 -1228.12 PRESSAVG: 3385200 643.249 56.1523 3.29439 56.1523 603.389 -0.159056 -0.497751 -4.2937 -1252.68 GPRESSAVG: 3385200 635.716 76.4408 2.66043 47.1258 605.378 -11.7804 -3.57972 0.642689 -1253.54 ENERGY: 3385200 6353.4081 12311.7857 4984.9740 235.4723 -113301.2750 1134.3492 2.2060 0.0000 35161.2669 -53117.8128 308.0612 -88279.0797 -52930.8246 308.9404 -12050.0459 141.4400 454754.5345 -2.0154 -4.1502 SMD 3385300 -14.3209 -2.92443 -28.4711 0 0 -1.34476 PRESSURE: 3385300 -11637.5 136.13 228.043 136.13 -11552.2 365.824 229.281 356.081 -13958.3 GPRESSURE: 3385300 721.656 57.357 179.189 -6.25375 604.698 247.342 310.293 174.812 -1747.72 PRESSAVG: 3385300 799.387 53.4137 -19.1454 53.4137 548.897 22.5217 -8.06041 -7.90508 -1293.31 GPRESSAVG: 3385300 798.832 35.5753 -13.4618 70.3224 541.242 36.2483 -7.01239 -26.0748 -1292.11 ENERGY: 3385300 6365.4421 12370.6262 5028.3595 246.0929 -113443.0561 988.5839 3.0454 0.0000 35390.0038 -53050.9023 310.0652 -88440.9061 -52859.1989 309.3247 -12382.6757 -140.4537 454280.4016 18.3254 15.9892 SMD 3385400 -14.4313 -2.90978 -28.9174 0 -0 153.357 PRESSURE: 3385400 -11729 86.5978 67.4088 86.5978 -11670.4 345.938 84.2346 308.16 -13952.2 GPRESSURE: 3385400 433.915 215.453 11.6144 189.972 374.566 142.971 -24.3834 196.389 -1664.87 PRESSAVG: 3385400 716.753 12.9551 124.281 12.9551 591.124 64.3018 129.501 41.0253 -1320.64 GPRESSAVG: 3385400 721.064 20.3903 116.811 7.80153 588.282 59.3147 127.102 51.3403 -1319.16 ENERGY: 3385400 6360.6574 12249.3781 5036.3536 253.2041 -113363.0543 1069.3809 3.7927 0.0000 35421.0713 -52969.2162 310.3374 -88390.2874 -52783.2862 309.2809 -12450.5327 -285.4633 453644.4083 -4.2546 -3.2708 SMD 3385500 -14.239 -2.80579 -29.1384 0 -0 229.759 PRESSURE: 3385500 -11767.5 125.36 349.519 125.36 -11733.2 -93.9828 359.808 -136.36 -13669.5 GPRESSURE: 3385500 368.064 26.9903 130.225 -3.24876 385.119 128.827 32.9453 -45.1173 -1470.69 PRESSAVG: 3385500 715.763 39.4835 205.835 39.4835 524.903 34.7285 209.671 9.2198 -1199.14 GPRESSAVG: 3385500 708.545 32.802 197.251 44.8635 538.518 45.3117 211.511 7.86841 -1198.69 ENERGY: 3385500 6321.5529 12362.5179 5012.6002 257.8257 -112766.1298 781.9525 4.6642 0.0000 35030.8984 -52994.1180 306.9189 -88025.0164 -52804.8066 309.0576 -12390.0884 -239.1686 454041.2939 13.8437 16.1246 SMD 3385600 -14.0973 -2.94065 -28.534 0 -0 19.4412 PRESSURE: 3385600 -11733.7 204.742 403.892 204.742 -11346 -212.364 407.339 -229.506 -13401.1 GPRESSURE: 3385600 782.296 -19.313 161.924 -13.2407 1003.8 -6.74478 187.781 50.153 -1221.82 PRESSAVG: 3385600 667.646 86.4326 145.744 86.4326 529.292 19.892 147.403 -4.06389 -1225.57 GPRESSAVG: 3385600 677.333 91.6615 148.999 79.4574 514.532 17.6235 154.368 0.679276 -1228.8 ENERGY: 3385600 6331.2804 12226.9653 4997.7150 247.1647 -113398.3493 1210.5892 4.0668 0.0000 35381.4453 -52999.1225 309.9902 -88380.5678 -52813.3979 308.7894 -12160.2928 188.0932 453867.7581 -9.5431 -12.3107 SMD 3385700 -14.3271 -2.8246 -28.7268 0 -0 86.0951 PRESSURE: 3385700 -11386.5 195.876 313.17 195.876 -11595.6 -249.382 333.215 -297.744 -13293.1 GPRESSURE: 3385700 1046.57 -38.851 84.7203 -145.319 735.76 -170.417 175.414 -85.571 -1148.56 PRESSAVG: 3385700 686.533 33.8244 188.258 33.8244 671.277 -68.6268 195.325 -88.3059 -1333.44 GPRESSAVG: 3385700 680.377 20.2853 193.496 29.3817 675.162 -70.9131 187.462 -81.947 -1334.04 ENERGY: 3385700 6412.4410 12340.3822 5035.1360 242.3229 -113273.5108 1142.7039 3.0211 0.0000 35157.8689 -52939.6348 308.0314 -88097.5037 -52756.8713 310.0019 -12091.7300 211.2547 454495.5386 8.1250 7.1671 SMD 3385800 -13.9658 -3.00183 -29.1156 0 -0 220.806 PRESSURE: 3385800 -11709.8 -288.561 307.113 -288.561 -11535.8 45.9771 307.591 23.5078 -13601.1 GPRESSURE: 3385800 673.8 -140.046 299.915 -216.35 719.661 -10.4338 133.529 163.508 -1330.75 PRESSAVG: 3385800 686.097 -0.882274 169.787 -0.882274 553.218 11.4863 180.079 -20.9162 -1336.38 GPRESSAVG: 3385800 685.109 17.5481 175.64 1.56424 555.409 1.86733 179.278 -24.1934 -1328.09 ENERGY: 3385800 6450.9585 12208.7486 5031.1933 269.3794 -113364.2613 1213.6087 2.2917 0.0000 35240.1365 -52947.9446 308.7522 -88188.0811 -52760.5978 309.0578 -12282.2529 20.9020 453825.5946 -32.3542 -29.1900 SMD 3385900 -13.8696 -2.67353 -29.14 0 -0 228.917 PRESSURE: 3385900 -12012.2 127.071 358.847 127.071 -11365.3 -87.1788 362.233 -100.456 -13777.2 GPRESSURE: 3385900 441.306 22.5299 290.986 143.76 583.109 -136.73 213.211 0.926565 -1639.09 PRESSAVG: 3385900 535.312 109.349 183.414 109.349 765.083 -42.9628 185.067 -60.5667 -1242.91 GPRESSAVG: 3385900 537.472 102.2 175.304 118.468 762.679 -40.8545 188.944 -61.5623 -1252.44 ENERGY: 3385900 6406.7148 12240.5113 4998.9611 251.3310 -112731.7205 544.5354 1.5286 0.0000 35377.4676 -52910.6707 309.9554 -88288.1383 -52725.4077 310.1028 -12384.8925 -204.8928 454880.6373 19.1604 15.9041 SMD 3386000 -14.2471 -2.82267 -29.1359 0 -0 227.166 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3386000 -11707.7 211.801 54.5786 211.801 -11156.1 -79.2927 58.3891 -116.121 -13646.7 GPRESSURE: 3386000 582.313 161.425 92.3606 219.469 1074.33 -71.9479 84.512 -227.843 -1252.53 PRESSAVG: 3386000 689.885 74.8396 149.423 74.8396 663.916 1.75888 151.691 -20.7781 -1300.99 GPRESSAVG: 3386000 684.73 73.6572 160.859 73.2096 664.236 13.6909 143.09 -18.9402 -1297.92 TIMING: 3386000 CPU: 48807, 0.0230292/step Wall: 48807, 0.0230292/step, 24.7756 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3386000 6422.4170 12363.5707 5008.0390 248.1810 -113498.4931 1162.2199 2.0314 0.0000 35451.3484 -52840.6857 310.6027 -88292.0341 -52653.2625 310.0175 -12170.1841 134.7044 452947.9880 17.6031 17.0151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3386000 WRITING COORDINATES TO DCD FILE AT STEP 3386000 WRITING COORDINATES TO RESTART FILE AT STEP 3386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3386000 FINISHED WRITING RESTART VELOCITIES SMD 3386100 -14.399 -2.92607 -28.6161 0 -0 46.2306 PRESSURE: 3386100 -11161.8 140.276 485.178 140.276 -11806.3 -256.122 486.539 -292.011 -12659 GPRESSURE: 3386100 823.003 29.8372 254.661 -46.6222 301.637 -218.847 78.8651 -291.817 -658.239 PRESSAVG: 3386100 641.613 2.69704 184.295 2.69704 532.65 -4.78204 180.284 -28.6263 -1182.1 GPRESSAVG: 3386100 637.184 9.53417 185.743 -2.71355 535.443 -11.5794 179.742 -27.7453 -1182.08 ENERGY: 3386100 6353.1053 12232.5217 5067.0849 250.2278 -113120.5887 811.9530 2.1637 0.0000 35458.1922 -52945.3401 310.6626 -88403.5323 -52758.0613 310.6086 -11875.6623 155.4672 453970.5773 -2.6112 -3.1512 SMD 3386200 -14.1615 -2.89564 -28.5362 0 -0 18.1313 PRESSURE: 3386200 -11627.7 -87.4131 311.606 -87.4131 -11712.7 -257.409 312.594 -274.101 -13587.8 GPRESSURE: 3386200 513.948 -182.029 202.591 -42.3294 214.925 -154.749 187.938 -220.649 -1705.95 PRESSAVG: 3386200 639.421 23.7586 161.909 23.7586 573.637 -186.84 164.27 -214.768 -1208.18 GPRESSAVG: 3386200 648.088 22.7551 153.224 29.9185 565.528 -184.688 176.487 -224.533 -1211.53 ENERGY: 3386200 6373.6572 12318.5934 5013.1474 267.4144 -113177.8382 1083.2195 2.1710 0.0000 35283.7523 -52835.8830 309.1343 -88119.6353 -52641.9587 309.9095 -12309.4166 -325.6919 455911.8323 1.6267 0.6944 SMD 3386300 -14.2156 -3.01176 -28.6732 0 -0 65.388 PRESSURE: 3386300 -11310.6 -80.7314 125.373 -80.7314 -11264 -223.163 130.05 -243.818 -13401.9 GPRESSURE: 3386300 824.786 -183.582 79.5686 -34.9361 649.437 -234.799 -6.45255 -246.883 -1026.62 PRESSAVG: 3386300 650.17 -85.4102 104.921 -85.4102 528.889 -27.8812 108.166 -47.4889 -1171.68 GPRESSAVG: 3386300 656.626 -90.7766 105.002 -82.2918 532.533 -31.9525 107.128 -50.3956 -1167.8 ENERGY: 3386300 6435.2914 12345.6538 5017.1863 247.5059 -113213.7807 1130.2042 2.9465 0.0000 35274.5505 -52760.4421 309.0537 -88034.9926 -52574.1438 309.7316 -11992.1826 149.2003 455206.7004 2.4596 7.1188 SMD 3386400 -13.9124 -2.65403 -29.0474 0 -0 195.045 PRESSURE: 3386400 -12011.1 -139.82 30.6288 -139.82 -11828.9 305.743 39.2121 277.032 -13435.6 GPRESSURE: 3386400 368.341 -92.7017 -135.557 -72.6818 138.047 246.553 10.0632 201.13 -862.334 PRESSAVG: 3386400 740.435 -73.1845 71.4778 -73.1845 535.032 -29.7091 82.6192 -66.9825 -1203.76 GPRESSAVG: 3386400 739.936 -71.8719 69.0481 -72.3249 536.491 -21.4639 81.8378 -64.7049 -1201.63 ENERGY: 3386400 6316.2570 12262.9415 5000.8108 244.9303 -113072.1353 1037.2539 3.1319 0.0000 35459.1126 -52747.6974 310.6707 -88206.8099 -52559.2378 310.3623 -12425.2079 -118.6488 455221.6640 23.9025 24.9323 SMD 3386500 -14.0313 -3.08046 -28.6007 0 -0 39.4927 PRESSURE: 3386500 -11559.2 -308.724 265.345 -308.724 -11736.1 -75.3203 266.591 -90.7704 -13212.3 GPRESSURE: 3386500 737.308 -302.954 151.563 -314.98 388.299 -101.386 102.992 -148.258 -897.219 PRESSAVG: 3386500 590.303 -152.402 117.477 -152.402 474.325 38.1297 117.374 22.2451 -1097.91 GPRESSAVG: 3386500 584 -157.806 121.158 -162.849 470.314 30.9188 103.683 22.1145 -1093.51 ENERGY: 3386500 6351.9447 12357.3003 4988.0489 255.1013 -113221.4464 1056.9302 2.0611 0.0000 35518.4299 -52691.6299 311.1904 -88210.0599 -52509.8092 310.4950 -12169.1972 76.1295 455267.2597 -11.0926 -13.0657 SMD 3386600 -13.7409 -2.47677 -28.7132 0 -0 78.2361 PRESSURE: 3386600 -10904.3 136.524 433.951 136.524 -11836.9 -170.776 452.885 -228.263 -13113.6 GPRESSURE: 3386600 1373.27 215.244 320.484 175.215 476.672 0.368807 279.829 -101.027 -1233.14 PRESSAVG: 3386600 702.155 -15.4371 139.967 -15.4371 468.854 -82.6562 143.947 -111.75 -1135.07 GPRESSAVG: 3386600 698.716 -18.2498 146.806 -2.55832 479.546 -74.848 146.134 -110.615 -1143.43 ENERGY: 3386600 6417.5036 12309.9082 5008.1923 259.8459 -113116.9122 993.5075 2.7522 0.0000 35302.0465 -52823.1561 309.2946 -88125.2025 -52641.3449 310.5732 -11951.6217 205.6016 454525.9489 11.9788 11.6098 SMD 3386700 -14.4349 -2.89647 -29.1122 0 -0 216.481 PRESSURE: 3386700 -11156.5 113.163 166.706 113.163 -11675.2 -320.805 175.037 -359.346 -12972.5 GPRESSURE: 3386700 839.62 108.168 89.1084 129.453 385.403 -104.586 -63.327 -163.943 -1206.42 PRESSAVG: 3386700 632.346 -28.8281 185.524 -28.8281 534.718 14.787 185.991 -9.37103 -1163.49 GPRESSAVG: 3386700 642.3 -20.7675 178.177 -41.5273 523.63 5.04314 190.28 -3.02693 -1163.58 ENERGY: 3386700 6340.6000 12385.1718 4984.3931 244.0201 -113238.3428 1234.1588 3.0062 0.0000 35226.8117 -52820.1811 308.6354 -88046.9928 -52630.3898 309.9164 -11934.7345 6.2021 455090.3391 1.1915 0.7835 SMD 3386800 -14.6176 -3.11269 -28.3913 0 0 -34.2825 PRESSURE: 3386800 -11507.4 36.5538 72.3883 36.5538 -11624.1 -136.424 65.7332 -153.252 -12510.9 GPRESSURE: 3386800 807.751 56.9798 82.1038 -35.265 471.207 64.5304 6.16734 145.882 -534.067 PRESSAVG: 3386800 691.072 20.7636 144.091 20.7636 424.723 -29.5063 150.48 -65.7089 -1178.06 GPRESSAVG: 3386800 691.673 20.1986 150.379 22.9145 429.93 -31.2264 149.01 -65.4376 -1181.32 ENERGY: 3386800 6394.3090 12155.0330 4968.4874 228.8977 -113130.3502 1164.1802 2.4157 0.0000 35452.0238 -52765.0035 310.6086 -88217.0273 -52580.0761 310.3311 -11880.7861 248.2974 455029.5051 -20.7534 -19.9044 SMD 3386900 -14.3689 -3.05881 -28.1329 0 0 -124.398 PRESSURE: 3386900 -11809.5 -220.979 89.7421 -220.979 -12232.5 -306.591 90.883 -321.045 -13839.6 GPRESSURE: 3386900 602.137 -34.9077 -11.12 -44.2024 13.71 -57.8406 199.489 -272.813 -1945.7 PRESSAVG: 3386900 765.186 -31.4983 237.532 -31.4983 512.604 -52.1151 242.117 -77.7239 -1206.28 GPRESSAVG: 3386900 761.194 -33.4803 240.047 -26.0199 511.967 -51.9371 243.001 -85.1707 -1208.55 ENERGY: 3386900 6421.9024 12335.0377 4977.3549 251.5445 -113280.7568 1065.7198 1.1407 0.0000 35440.5866 -52787.4702 310.5084 -88228.0568 -52597.3526 310.1945 -12627.1856 -443.2855 455591.7443 23.8374 21.5370 SMD 3387000 -14.0634 -3.00728 -28.3279 0 0 -57.0083 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3387000 -11814.3 194.85 498.912 194.85 -11570.9 73.2457 504.883 62.9167 -13416.5 GPRESSURE: 3387000 500.763 124.266 459.637 109.968 507.718 212.563 401.438 197.047 -1137.6 PRESSAVG: 3387000 607.678 -22.533 221.096 -22.533 471.565 -129.298 228.838 -147.702 -1165.83 GPRESSAVG: 3387000 607.152 -19.5964 209.207 -23.7099 473.313 -129.024 226.539 -143.412 -1168.15 TIMING: 3387000 CPU: 48829.9, 0.0229271/step Wall: 48829.9, 0.0229271/step, 24.6594 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3387000 6452.0478 12313.6676 4979.5759 249.5526 -113007.7065 1010.7128 1.3827 0.0000 35106.5328 -52894.2343 307.5816 -88000.7671 -52707.1106 309.8918 -12267.2228 -43.0411 455890.7530 -28.8611 -29.2289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3387000 WRITING COORDINATES TO DCD FILE AT STEP 3387000 WRITING COORDINATES TO RESTART FILE AT STEP 3387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3387000 FINISHED WRITING RESTART VELOCITIES SMD 3387100 -13.9719 -2.87932 -28.7833 0 -0 100.845 PRESSURE: 3387100 -11380.4 -259.711 442.604 -259.711 -11437.2 -366.484 444.602 -360.645 -13440.7 GPRESSURE: 3387100 768.952 -134.771 586.601 -322.437 653.958 -75.3896 364.28 -56.5608 -1137.31 PRESSAVG: 3387100 602.907 32.7751 257.499 32.7751 595.483 -11.8541 260.842 -15.2006 -1062.54 GPRESSAVG: 3387100 603.517 25.6462 262.715 21.3277 591.164 -5.86918 254.587 -16.8808 -1059.12 ENERGY: 3387100 6413.4712 12415.2715 4950.3383 230.9668 -113210.5911 1150.4036 0.7454 0.0000 35148.5256 -52900.8687 307.9495 -88049.3943 -52715.9073 309.2026 -12086.0945 95.2007 455754.4682 45.2829 45.1873 SMD 3387200 -13.9459 -2.68279 -29.0483 0 -0 192.578 PRESSURE: 3387200 -11942.8 -14.9485 343.634 -14.9485 -12372.2 -247.772 343.946 -263.196 -13146.7 GPRESSURE: 3387200 414.159 57.3096 285.385 33.731 281.081 -54.9801 335.861 -15.4445 -1077.28 PRESSAVG: 3387200 609.314 40.9236 268.436 40.9236 423.543 -78.1857 269.52 -78.8015 -1097.39 GPRESSAVG: 3387200 610.482 53.0318 267.679 46.9796 432.817 -76.055 278.938 -65.6315 -1097.68 ENERGY: 3387200 6474.8341 12126.3899 4966.2085 245.2031 -113183.7835 1247.4582 1.1479 0.0000 35234.3104 -52888.2315 308.7011 -88122.5419 -52697.4141 309.2167 -12487.1967 -127.3462 455565.2482 -21.5110 -18.1272 LDB: ============= START OF LOAD BALANCING ============== 48842.2 LDB: ============== END OF LOAD BALANCING =============== 48842.2 SMD 3387300 -14.2775 -3.0642 -28.8651 0 -0 128.585 PRESSURE: 3387300 -11806.9 365.894 558.739 365.894 -11780.7 129.285 551.543 127.116 -13106.1 GPRESSURE: 3387300 625.394 -34.4078 299.25 149.986 845.482 479.008 295.803 150.72 -1033.56 PRESSAVG: 3387300 551.66 82.6496 233.539 82.6496 536.327 -89.1069 228.87 -96.3247 -1070.09 GPRESSAVG: 3387300 544.945 72.4481 222.266 92.7219 531.535 -99.5234 234.327 -111.959 -1068.69 ENERGY: 3387300 6434.3701 12184.5703 4969.9524 269.2256 -113394.0790 1257.4839 1.8869 0.0000 35364.4005 -52912.1893 309.8409 -88276.5899 -52723.4468 309.0505 -12231.2350 145.7706 455095.9492 5.9662 2.5970 LDB: ============= START OF LOAD BALANCING ============== 48844.5 LDB: TIME 48844.5 LOAD: AVG 1.50428 MAX 1.55682 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22158 LDB: TIME 48844.5 LOAD: AVG 1.50428 MAX 1.55682 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22158 LDB: ============== END OF LOAD BALANCING =============== 48844.5 SMD 3387400 -14.4442 -3.49834 -28.674 0 -0 61.8478 PRESSURE: 3387400 -11555.1 406.493 314.596 406.493 -11665.6 -205.309 311.245 -202.073 -12894 GPRESSURE: 3387400 500.182 200.988 224.763 140.206 676.393 -83.8426 237.265 14.052 -861.071 PRESSAVG: 3387400 584.662 70.7313 165.412 70.7313 563.575 -95.6139 158.51 -95.1322 -1157.27 GPRESSAVG: 3387400 575.328 84.5299 182.599 68.276 559.985 -93.6806 153.463 -87.7622 -1160.64 ENERGY: 3387400 6447.2443 12144.0629 4982.0786 258.4997 -113428.0953 1316.0810 3.4995 0.0000 35452.5432 -52824.0861 310.6131 -88276.6293 -52636.7202 310.8381 -12038.2191 105.1679 454804.0947 -3.0110 -8.4427 SMD 3387500 -14.2647 -3.68238 -28.4381 0 0 -20.4703 PRESSURE: 3387500 -11497.2 -42.214 50.4904 -42.214 -11597.2 -85.9036 41.3951 -91.5286 -13286.3 GPRESSURE: 3387500 767.524 -102.839 -51.6684 -113.524 377.451 -58.3785 -33.695 97.4786 -1356.32 PRESSAVG: 3387500 595.098 -22.5804 187.529 -22.5804 496.609 11.0263 183.059 9.41168 -1088.94 GPRESSAVG: 3387500 604.393 -25.8545 182.996 -24.7258 498.561 13.5144 187.613 -2.40074 -1083.79 ENERGY: 3387500 6425.7149 12175.2271 4991.1084 247.6445 -113199.0020 1188.6742 3.1120 0.0000 35301.2879 -52866.2329 309.2879 -88167.5208 -52690.4176 309.9265 -12126.8960 -70.4492 455577.5081 0.9210 6.3873 SMD 3387600 -14.2665 -3.23433 -28.8703 0 -0 129.351 PRESSURE: 3387600 -11903.5 -362.17 -299.936 -362.17 -11428.5 -510.845 -310.924 -518.981 -13520.1 GPRESSURE: 3387600 -3.24449 -105.943 -97.5153 -204.065 499.612 -280.73 -91.8748 -168.917 -1309.88 PRESSAVG: 3387600 515.812 -31.4873 102.24 -31.4873 462.899 -144.613 91.1634 -154.101 -981.931 GPRESSAVG: 3387600 515.005 -33.3424 108.995 -30.1573 469.405 -136.716 95.9057 -154.893 -983.329 ENERGY: 3387600 6391.8317 12268.8089 5018.4552 229.7508 -113292.8374 1097.1704 2.2129 0.0000 35445.1457 -52839.4617 310.5483 -88284.6074 -52650.9964 310.6153 -12284.0504 -271.1715 455016.2403 -1.0734 0.3602 SMD 3387700 -14.06 -2.89027 -28.6326 0 -0 46.4284 PRESSURE: 3387700 -11553.8 -168.152 -9.19421 -168.152 -11646.6 -306.337 -15.8682 -317.567 -13036.3 GPRESSURE: 3387700 727.359 -9.39849 -24.796 149.699 556.708 -112.874 98.3881 -198.757 -643.2 PRESSAVG: 3387700 657.778 -40.992 230.067 -40.992 375.402 -68.419 220.953 -81.1896 -1051.88 GPRESSAVG: 3387700 665.697 -39.0768 219.147 -45.3241 379.512 -85.4827 201.32 -70.122 -1056.1 ENERGY: 3387700 6439.5041 12287.2863 4973.7747 272.4417 -113545.9024 1355.4006 1.2923 0.0000 35385.8482 -52830.3545 310.0288 -88216.2028 -52648.7076 310.5843 -12078.8789 213.6226 454089.2095 -6.2323 -3.6293 SMD 3387800 -14.2812 -3.18221 -28.8719 0 -0 129.209 PRESSURE: 3387800 -11891 -162.916 4.11354 -162.916 -11756.5 -57.7052 -0.102686 -63.9441 -13399.8 GPRESSURE: 3387800 280.275 28.7595 145.273 32.5054 416.666 266.507 211.111 -7.90259 -1073.27 PRESSAVG: 3387800 695.759 2.10351 119.167 2.10351 475.781 -100.172 115.164 -108.877 -1160.14 GPRESSAVG: 3387800 700.528 -7.4241 120.167 4.4689 464.42 -83.7255 128.358 -110.49 -1155.06 ENERGY: 3387800 6475.5027 12252.1205 4964.2618 228.0859 -113215.9887 1052.8022 1.6625 0.0000 35272.3465 -52969.2066 309.0344 -88241.5531 -52785.3023 310.0609 -12349.0953 -125.4441 454991.3306 3.8002 3.2971 SMD 3387900 -13.9201 -2.81951 -28.6079 0 -0 37.1487 PRESSURE: 3387900 -11840.1 -24.1647 208.923 -24.1647 -12327.6 106.555 215.27 92.8204 -13300.9 GPRESSURE: 3387900 428.154 259.634 275.829 78.7383 239.145 120.757 233.585 96.4813 -945.444 PRESSAVG: 3387900 634.687 32.3148 66.2915 32.3148 453.292 -83.7919 66.9419 -91.1776 -1025.67 GPRESSAVG: 3387900 632.553 34.6825 71.4232 35.9229 455.296 -90.6814 67.9182 -92.684 -1022.32 ENERGY: 3387900 6489.9973 12336.2809 4923.9973 223.2577 -113064.6248 934.2467 2.7806 0.0000 35188.5230 -52965.5412 308.3000 -88154.0643 -52782.1571 309.5780 -12489.5418 -92.7150 454547.3157 20.7693 21.8436 SMD 3388000 -14.616 -3.2533 -28.7365 0 -0 81.4617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3388000 -11544.5 401.855 -139.511 401.855 -11800.8 -270.555 -142.132 -285.182 -12942.1 GPRESSURE: 3388000 818.552 401.666 40.5141 262.147 589.041 -182.638 50.2802 -315.265 -543.311 PRESSAVG: 3388000 720.464 81.733 41.0238 81.733 329.421 -26.5467 43.8876 -40.291 -1039.46 GPRESSAVG: 3388000 717.719 82.5352 32.5059 80.7098 330.298 -25.4107 35.4132 -38.617 -1035.98 TIMING: 3388000 CPU: 48853, 0.0230554/step Wall: 48853, 0.0230554/step, 24.791 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3388000 6384.8327 12303.0705 4913.9442 236.0797 -113480.4915 1216.9567 4.1947 0.0000 35420.7966 -53000.6164 310.3350 -88421.4130 -52811.5971 309.5548 -12095.7879 288.0942 454264.3529 3.4753 4.0131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3388000 WRITING COORDINATES TO DCD FILE AT STEP 3388000 WRITING COORDINATES TO RESTART FILE AT STEP 3388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3388000 FINISHED WRITING RESTART VELOCITIES SMD 3388100 -14.5252 -3.08056 -29.3127 0 -0 281.295 PRESSURE: 3388100 -12062.7 267.468 -26.4834 267.468 -12303.5 138.472 -33.8185 135.561 -13484.6 GPRESSURE: 3388100 473.374 133.449 -114.111 173.958 222.266 296.367 37.0952 -17.5014 -1451.87 PRESSAVG: 3388100 743.637 129.207 42.7311 129.207 425.034 -90.0074 36.2888 -99.6969 -1131.91 GPRESSAVG: 3388100 739.637 130.826 39.4912 119.943 420.882 -88.0188 46.7991 -98.6692 -1134.92 ENERGY: 3388100 6524.3593 12395.1143 4938.7170 230.5329 -113447.7534 1165.2751 3.3655 0.0000 35186.3927 -53003.9966 308.2813 -88190.3893 -52819.2487 309.7164 -12616.9155 -252.0774 455208.3281 12.2546 8.5335 SMD 3388200 -14.1761 -3.04247 -28.8486 0 -0 119.706 PRESSURE: 3388200 -11239.7 -63.5287 -7.20764 -63.5287 -11884.3 -551.565 -9.14511 -548.239 -13297.3 GPRESSURE: 3388200 920.465 -120.473 -88.7353 -132.971 506.559 -241.599 -251.171 -220.57 -1036.64 PRESSAVG: 3388200 786.541 -4.58542 63.0376 -4.58542 391.319 -6.30451 61.3528 -7.71049 -1183.95 GPRESSAVG: 3388200 788.85 -4.02084 74.7649 -8.50082 387.454 -1.10558 55.0895 -17.705 -1192.2 ENERGY: 3388200 6425.0739 12287.1191 4955.0049 252.7010 -113423.1202 1247.0613 2.1489 0.0000 35220.6328 -53033.3783 308.5813 -88254.0110 -52849.5842 309.7449 -12140.4296 130.1295 455345.9909 -2.0302 -5.2981 SMD 3388300 -14.4287 -3.18912 -28.3631 0 0 -49.306 PRESSURE: 3388300 -11527.7 131.404 -180.329 131.404 -11709.6 -43.2675 -178.083 -44.9303 -13038.3 GPRESSURE: 3388300 770.353 -9.82891 -64.8175 -87.0087 529.582 151.567 -92.2269 99.5104 -862.047 PRESSAVG: 3388300 600.837 159.624 53.7998 159.624 477.55 -59.8449 54.9179 -57.9321 -1145.94 GPRESSAVG: 3388300 594.948 158.487 49.2667 167.419 480.837 -73.9201 58.4431 -51.7674 -1140.09 ENERGY: 3388300 6465.7797 12215.0578 4981.1614 240.6993 -113355.9076 1295.7875 1.3787 0.0000 35211.4077 -52944.6354 308.5005 -88156.0431 -52757.8881 309.5687 -12091.8755 145.9628 455392.6109 -22.5171 -21.4358 SMD 3388400 -13.8999 -3.25537 -28.6474 0 -0 49.1086 PRESSURE: 3388400 -11978.2 341.863 101.596 341.863 -11916.5 68.2057 103.49 61.9859 -13219.1 GPRESSURE: 3388400 355.339 70.3295 100.866 205.813 104.923 103.794 150.404 175.469 -1426.13 PRESSAVG: 3388400 625.717 33.7327 56.4777 33.7327 469.299 -13.623 59.1603 -18.9896 -1076.37 GPRESSAVG: 3388400 625.485 38.5998 62.6968 27.091 462.546 -13.3043 51.0158 -20.1436 -1075.42 ENERGY: 3388400 6396.4870 12424.7901 4986.0560 259.9360 -113003.5244 934.3545 1.9012 0.0000 34955.9261 -53044.0735 306.2621 -87999.9996 -52859.4374 309.1696 -12371.2478 -321.9556 456097.8880 6.2151 4.2040 SMD 3388500 -14.1495 -2.79469 -29.2256 0 -0 249.642 PRESSURE: 3388500 -11711.9 -19.6833 60.9971 -19.6833 -11507.5 82.1827 55.3728 67.8503 -13282.8 GPRESSURE: 3388500 637.076 2.45806 11.2521 -126.482 464.148 61.2535 299.082 133.396 -1332.52 PRESSAVG: 3388500 601.079 71.7814 158.459 71.7814 516.758 113.307 157.183 101.892 -1111.6 GPRESSAVG: 3388500 601.849 66.5484 158.681 75.6617 515.546 115.277 159.529 105.284 -1107.93 ENERGY: 3388500 6406.2215 12238.9523 4961.7576 240.5481 -113209.7306 1127.3969 1.3278 0.0000 35132.6655 -53100.8608 307.8106 -88233.5263 -52910.8944 307.8837 -12167.4104 -77.0989 455520.4860 2.0786 3.1539 SMD 3388600 -14.3335 -3.01055 -28.9053 0 -0 138.018 PRESSURE: 3388600 -12352 -81.4718 261.346 -81.4718 -11529.7 10.8846 260.661 -3.72903 -13143.4 GPRESSURE: 3388600 -62.7311 117.069 309.431 -94.082 209.248 71.7114 286.204 26.7106 -1361.06 PRESSAVG: 3388600 533.201 70.0882 147.148 70.0882 478.252 -25.5989 142.878 -43.2698 -1036.98 GPRESSAVG: 3388600 535.372 76.6299 136.653 63.8296 487.983 -21.9237 144.899 -38.9177 -1041.12 ENERGY: 3388600 6422.5471 12357.0347 4993.3777 262.4651 -113022.6718 768.6428 0.6651 0.0000 35208.5308 -53009.4085 308.4752 -88217.9393 -52817.6425 309.7842 -12341.6913 -404.8460 455832.1887 -8.5099 -5.9203 SMD 3388700 -14.4934 -2.86826 -28.9148 0 -0 140.97 PRESSURE: 3388700 -12261.6 -193.352 205.353 -193.352 -11989.4 159.218 217.371 120.373 -13199.9 GPRESSURE: 3388700 361.692 53.9642 197.668 113.842 69.9337 150.08 113.416 67.1867 -1133.11 PRESSAVG: 3388700 530.464 -83.7164 31.4437 -83.7164 537.038 82.3758 35.4804 58.7527 -1007.55 GPRESSAVG: 3388700 527.89 -83.4539 27.3444 -71.3075 534.119 89.5765 40.2175 44.3522 -1010.03 ENERGY: 3388700 6482.3376 12187.6073 4935.5091 257.3575 -113316.3785 1159.9741 1.0263 0.0000 35358.2064 -52934.3602 309.7866 -88292.5666 -52750.2001 309.4904 -12483.6239 -233.8291 455344.9724 19.9846 17.3251 SMD 3388800 -14.5046 -3.0925 -28.7558 0 -0 85.389 PRESSURE: 3388800 -11421 -139.494 31.9217 -139.494 -12186.6 -52.9116 23.9583 -70.5652 -13124.1 GPRESSURE: 3388800 830.531 -105.492 61.9726 0.997158 16.8584 29.1318 172.452 -171.136 -1082.25 PRESSAVG: 3388800 697.465 -81.5569 158.826 -81.5569 384.715 74.3932 154.221 52.3072 -1135.58 GPRESSAVG: 3388800 700.621 -78.1349 168.216 -84.9396 390.995 68.5271 155.361 49.2911 -1135.86 ENERGY: 3388800 6481.7964 12384.6372 4980.4175 229.9056 -113139.1701 1047.1121 1.6413 0.0000 35162.0072 -52851.6529 308.0676 -88013.6601 -52662.7224 309.6211 -12243.9345 -78.2870 454844.6355 -17.8008 -14.7498 SMD 3388900 -14.0579 -2.98934 -29.0182 0 -0 176.187 PRESSURE: 3388900 -10796.8 -76.7679 196.325 -76.7679 -11792.7 278.539 191.875 269.201 -12980 GPRESSURE: 3388900 972.013 -79.7187 198.672 27.9789 625.901 241.78 244.248 21.0403 -948.973 PRESSAVG: 3388900 695.787 10.9601 89.5991 10.9601 369.329 33.6577 82.1544 17.7681 -1029.3 GPRESSAVG: 3388900 690.87 -1.71913 89.3006 5.64265 371.539 27.1931 80.4904 28.3655 -1031.79 ENERGY: 3388900 6435.5344 12306.4322 4948.8696 238.2016 -113190.6463 1336.7241 1.5289 0.0000 35156.9071 -52766.4484 308.0230 -87923.3555 -52583.5992 310.0720 -11856.4864 216.3137 455703.7737 11.9392 10.2054 SMD 3389000 -14.2302 -2.75431 -28.8824 0 -0 128.668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3389000 -11590.6 -176.214 -181.09 -176.214 -11937 24.1669 -172.783 -6.62722 -13600.2 GPRESSURE: 3389000 424.918 -82.1153 -55.1714 -100.09 394.289 -25.5563 -24.3012 118.862 -1476.42 PRESSAVG: 3389000 633.689 -14.7234 116.821 -14.7234 426.711 77.165 113.007 63.841 -1041.75 GPRESSAVG: 3389000 635.575 -8.4516 117.356 -12.4725 418.366 78.8329 108.422 67.3609 -1046.33 TIMING: 3389000 CPU: 48876.1, 0.0231705/step Wall: 48876.1, 0.0231705/step, 24.9083 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3389000 6335.6422 12379.7673 4956.0485 247.8082 -112953.4673 939.6498 2.1616 0.0000 35376.6265 -52715.7633 309.9480 -88092.3898 -52527.3473 310.2009 -12375.9389 -219.0724 456301.0297 6.2182 2.5379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3389000 WRITING COORDINATES TO DCD FILE AT STEP 3389000 WRITING COORDINATES TO RESTART FILE AT STEP 3389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3389000 FINISHED WRITING RESTART VELOCITIES SMD 3389100 -14.1665 -3.33884 -29.0877 0 -0 199.637 PRESSURE: 3389100 -12068.1 139.086 29.4371 139.086 -12064.8 -498.978 29.2178 -513.623 -12821.6 GPRESSURE: 3389100 517.854 144.702 152.286 93.0637 350.348 -393.016 123.598 -227.929 -920.106 PRESSAVG: 3389100 572.493 38.6869 67.7563 38.6869 435.515 -18.2044 69.7036 -33.1421 -1039.32 GPRESSAVG: 3389100 574.32 52.2065 66.8625 24.0349 436.743 -16.907 78.1869 -33.2512 -1033.04 ENERGY: 3389100 6443.0322 12351.4771 5056.3768 231.8205 -113400.3502 1190.0840 2.8754 0.0000 35387.3937 -52737.2906 310.0423 -88124.6843 -52549.3488 309.8964 -12318.1457 -17.3016 454208.5054 -10.4377 -7.3269 SMD 3389200 -14.3639 -3.46668 -28.5961 0 -0 28.5117 PRESSURE: 3389200 -11626.4 -31.5936 -96.0242 -31.5936 -11623.1 -388.839 -105.1 -409.66 -12732.5 GPRESSURE: 3389200 562.814 -153.673 -158.555 -135.531 596.111 -265.879 -153.232 -309.065 -786.677 PRESSAVG: 3389200 661.249 -29.6672 11.4522 -29.6672 414.349 -95.053 6.41585 -112.695 -1066.47 GPRESSAVG: 3389200 667.894 -38.3698 10.9467 -18.9236 406.138 -94.0104 -4.6637 -124.27 -1062.78 ENERGY: 3389200 6516.3430 12259.5149 4958.7338 267.5584 -113284.8363 1117.0140 2.9579 0.0000 35458.6164 -52704.0978 310.6663 -88162.7142 -52518.4631 311.3624 -11994.0217 124.0828 454533.8533 3.0424 3.7495 SMD 3389300 -14.2423 -3.6574 -28.3331 0 0 -63.1999 PRESSURE: 3389300 -11574 -124.738 -367.498 -124.738 -12271.1 -216.06 -373.454 -238.035 -13130.1 GPRESSURE: 3389300 900.257 -130.293 -362.256 -244.573 274.682 -81.1171 -295.869 -9.65216 -846.125 PRESSAVG: 3389300 650.538 -56.7746 -30.6531 -56.7746 434.724 -13.3312 -39.2443 -35.5649 -1073.93 GPRESSAVG: 3389300 644.711 -57.1339 -28.276 -60.1824 446.696 -10.1333 -30.666 -29.5282 -1074.54 ENERGY: 3389300 6490.2339 12201.5469 5053.7817 232.0297 -113472.0605 1269.3579 2.2729 0.0000 35547.9060 -52674.9315 311.4486 -88222.8375 -52491.1651 311.7974 -12325.0637 109.6048 453826.5583 3.7780 5.6217 SMD 3389400 -14.6066 -3.74728 -28.2439 0 0 -94.5376 PRESSURE: 3389400 -12028.8 -28.1542 -107.284 -28.1542 -11800.6 -165.048 -114.381 -193.554 -13592.4 GPRESSURE: 3389400 276.877 0.23816 -70.1096 -88.8887 419.596 -135.41 -159.192 -154.996 -1331.83 PRESSAVG: 3389400 711.508 -59.2229 -4.3685 -59.2229 435.028 9.98819 -10.0311 -15.1001 -1122.74 GPRESSAVG: 3389400 714.657 -57.8755 -12.3478 -52.7267 434.627 13.5581 -2.91309 -17.311 -1120.96 ENERGY: 3389400 6373.4924 12422.9506 5024.4541 270.4968 -113097.5907 939.4012 3.4282 0.0000 35345.1184 -52718.2490 309.6719 -88063.3674 -52529.8508 310.8060 -12473.9131 -211.7870 454571.6241 7.9307 9.4414 SMD 3389500 -14.3407 -3.41489 -28.8293 0 -0 108.483 PRESSURE: 3389500 -11309.2 122.329 301.64 122.329 -11913.9 -157.693 282.379 -177.229 -13281 GPRESSURE: 3389500 704.353 38.5157 30.0899 173.873 312.964 -76.9897 162.423 -200.373 -1192.59 PRESSAVG: 3389500 732.133 -93.2501 -31.3546 -93.2501 459.57 -71.4008 -45.6813 -94.3471 -1099.61 GPRESSAVG: 3389500 727.494 -94.8518 -25.0444 -91.3279 452.659 -78.8089 -55.3072 -95.2328 -1102.88 ENERGY: 3389500 6562.6262 12280.5660 4969.0292 254.2138 -113162.2656 1052.2900 3.7197 0.0000 35367.1817 -52672.6391 309.8652 -88039.8208 -52489.7493 311.2341 -12168.0048 -58.4232 453821.1428 30.6993 25.7576 SMD 3389600 -14.3547 -3.01363 -28.6026 0 -0 29.3996 PRESSURE: 3389600 -12146.3 -156.415 236.994 -156.415 -12315.2 -38.386 219.991 -50.943 -13395.4 GPRESSURE: 3389600 496.159 -184.817 242.354 -159.689 223.201 142.249 223.181 -11.5001 -964.79 PRESSAVG: 3389600 752.255 -65.5488 62.4779 -65.5488 393.596 33.2254 44.2478 19.4535 -1093.77 GPRESSAVG: 3389600 758.61 -71.6334 58.8524 -63.4929 401.42 31.5765 50.3984 12.8037 -1089.99 ENERGY: 3389600 6445.1767 12235.8446 5002.7543 255.3759 -113318.0663 972.6435 2.6084 0.0000 35695.6629 -52708.0000 312.7432 -88403.6630 -52526.9111 311.2404 -12618.9809 -81.8102 453595.2955 17.3595 23.3473 SMD 3389700 -14.6442 -3.40585 -28.0919 0 0 -148.386 PRESSURE: 3389700 -11192.6 -114.885 79.3503 -114.885 -11916.1 -0.373375 70.0062 -24.4164 -13326.5 GPRESSURE: 3389700 940.994 -149.773 166.458 -90.6123 416.038 -124.78 -1.89394 -147.481 -1068.19 PRESSAVG: 3389700 725.869 48.7124 -54.2186 48.7124 377.257 42.0132 -67.5936 25.2889 -1091.4 GPRESSAVG: 3389700 709.007 49.3609 -55.1228 50.8047 377.377 48.927 -69.4683 42.032 -1088.14 ENERGY: 3389700 6477.6496 12347.2089 5004.8876 251.3279 -113573.0368 1174.3630 2.2209 0.0000 35541.7760 -52773.6029 311.3949 -88315.3790 -52589.9651 311.2163 -12145.0752 96.2813 453297.0367 3.9081 -0.5861 SMD 3389800 -15.2314 -3.96657 -28.2305 0 0 -100.577 PRESSURE: 3389800 -10760.2 172.061 229.253 172.061 -11777.2 511.44 215.309 481.482 -12797.4 GPRESSURE: 3389800 1159.84 89.6484 -1.08295 143.094 297.964 252.808 -41.4787 156.784 -743.898 PRESSAVG: 3389800 787.993 71.5675 76.2278 71.5675 338.63 45.1041 64.9104 18.6587 -1049.36 GPRESSAVG: 3389800 798.316 72.1683 80.2325 73.9631 332.73 42.5323 57.5134 13.9471 -1059.52 ENERGY: 3389800 6449.6685 12243.1692 4973.4823 260.7769 -113228.8707 1164.4737 3.1901 0.0000 35364.6478 -52769.4622 309.8430 -88134.1101 -52582.9379 310.6144 -11778.2890 237.9685 454840.0390 25.7557 23.8408 SMD 3389900 -15.209 -4.08 -27.9356 0 0 -203.369 PRESSURE: 3389900 -11263.4 322.634 -166.178 322.634 -11589 39.8466 -176.685 10.7515 -13217.4 GPRESSURE: 3389900 983.234 175.529 -77.9955 287.463 667.692 -77.2363 -141.725 74.8904 -848.514 PRESSAVG: 3389900 730.937 70.0865 105.983 70.0865 283.097 51.3277 94.4542 21.6104 -1227.7 GPRESSAVG: 3389900 740.406 75.4063 108.598 72.1174 282.21 53.0438 97.078 22.5729 -1216.7 ENERGY: 3389900 6465.2697 12396.4904 4964.3561 251.3766 -113441.7742 1264.9063 3.0344 0.0000 35305.8916 -52790.4491 309.3283 -88096.3407 -52600.4364 310.8328 -12023.2563 267.4708 454819.1309 -71.2215 -64.6952 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3390000 -14.924 -3.91114 -27.7093 0 0 -282.343 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3390000 -11333.1 222.037 -2.15307 222.037 -11445.3 -235.661 -6.95653 -265.034 -12884.6 GPRESSURE: 3390000 653.329 61.6563 156.339 -103.431 639.018 -106.965 109.641 -57.8247 -877.27 PRESSAVG: 3390000 763.196 16.1224 119.023 16.1224 232.774 66.0549 112.192 33.6034 -961.265 GPRESSAVG: 3390000 755.195 13.0158 131.971 8.71219 236.733 63.6515 101.836 34.4895 -969.67 TIMING: 3390000 CPU: 48899.2, 0.0231048/step Wall: 48899.2, 0.0231048/step, 24.8312 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390000 6490.4911 12334.9251 4930.7286 271.3853 -113167.9688 1077.1789 2.7868 0.0000 35235.3730 -52825.0999 308.7104 -88060.4729 -52642.2390 310.3018 -11887.6780 138.3592 455287.6591 11.5683 7.4194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3390000 WRITING COORDINATES TO DCD FILE AT STEP 3390000 WRITING COORDINATES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART VELOCITIES SMD 3390100 -15.0605 -3.34693 -27.9929 0 0 -184.149 PRESSURE: 3390100 -11264.5 259.901 520.409 259.901 -12174.8 235.689 529.598 190.758 -13967.8 GPRESSURE: 3390100 609.811 360.573 411.67 243.552 80.3545 161.897 370.749 65.1043 -1755.11 PRESSAVG: 3390100 623.714 49.2147 71.6596 49.2147 320.765 83.4001 66.3896 54.4238 -997.464 GPRESSAVG: 3390100 621.326 45.5773 64.3701 52.892 306.782 76.7589 69.9771 45.4151 -999.1 ENERGY: 3390100 6414.1334 12420.5948 4937.4417 253.6411 -113016.0749 937.9720 1.6241 0.0000 35252.1831 -52798.4847 308.8577 -88050.6678 -52615.5729 309.6365 -12469.0329 -354.9801 455147.6280 -17.6617 -23.6640 SMD 3390200 -14.8526 -3.37313 -27.9098 0 0 -213.359 PRESSURE: 3390200 -11970.8 104.749 163.134 104.749 -11305.4 181.71 157.342 150.22 -12927.1 GPRESSURE: 3390200 430.131 104.974 24.9529 180.569 884.946 254.383 207.287 98.2423 -1067.72 PRESSAVG: 3390200 761.904 22.4033 -14.3942 22.4033 429.559 133.98 -12.3107 94.7178 -1121.92 GPRESSAVG: 3390200 770.457 18.3988 -23.127 33.483 434.716 135.889 -7.98858 100.033 -1123.16 ENERGY: 3390200 6455.0140 12367.0885 4971.4747 244.4404 -113446.8547 1202.3587 2.5281 0.0000 35394.5475 -52809.4028 310.1050 -88203.9503 -52625.4509 311.0818 -12067.7691 82.4526 454652.5571 23.1798 27.3382 SMD 3390300 -15.2903 -3.68839 -28.185 0 0 -118.106 PRESSURE: 3390300 -11411.9 236.394 353.314 236.394 -12385.5 322.284 346.463 302.887 -12742.3 GPRESSURE: 3390300 694.861 117.29 205.611 200.094 -76.8475 193.682 271.342 104.367 -1040.04 PRESSAVG: 3390300 761.625 32.6083 119.262 32.6083 283.101 219.313 122.41 181.561 -1043.46 GPRESSAVG: 3390300 758.024 35.0506 113.78 18.8434 292.269 220.96 135.284 179.262 -1045.24 ENERGY: 3390300 6517.3470 12323.9069 4945.4589 263.9694 -113173.5693 998.3078 2.4268 0.0000 35350.6834 -52771.4690 309.7207 -88122.1524 -52579.6653 310.5937 -12179.8978 -140.6772 454730.9785 0.4213 1.6848 SMD 3390400 -15.274 -3.43494 -28.1758 0 0 -121.643 PRESSURE: 3390400 -11035.3 266.171 68.6847 266.171 -11450.3 516.921 90.295 466.306 -12529.7 GPRESSURE: 3390400 1024.92 251.31 54.9935 11.2192 946.201 501.507 58.8827 314.078 -647.712 PRESSAVG: 3390400 720.795 159.287 181.647 159.287 385.272 236.514 181.565 210.098 -1097.41 GPRESSAVG: 3390400 713.218 157.923 186.581 153.145 383.392 235.418 168.967 203.477 -1090.61 ENERGY: 3390400 6398.7080 12302.4430 4991.5188 259.4212 -113314.0222 1283.3233 3.6409 0.0000 35370.4455 -52704.5214 309.8938 -88074.9669 -52520.5123 310.5963 -11671.7649 441.1360 454432.2575 2.8865 1.9993 SMD 3390500 -14.5641 -3.73727 -28.042 0 0 -168.497 PRESSURE: 3390500 -11663.4 254.974 226.149 254.974 -12111.2 372.216 214.858 358.96 -13269 GPRESSURE: 3390500 749.233 281.245 28.4138 47.8612 366.446 241.996 243.627 270.07 -1118.79 PRESSAVG: 3390500 687.098 91.0519 126.363 91.0519 358.909 244.902 120.707 231.246 -1110.26 GPRESSAVG: 3390500 690.284 94.3104 137.284 91.073 360.507 246.82 113.101 237.308 -1103.82 ENERGY: 3390500 6479.9473 12252.6301 4966.9014 252.0078 -113132.1618 1020.2641 5.7424 0.0000 35284.2210 -52870.4477 309.1384 -88154.6687 -52686.2557 309.4865 -12347.8870 -1.0361 454785.3262 -21.4189 -17.6753 SMD 3390600 -14.5104 -4.18686 -28.0768 0 0 -156.737 PRESSURE: 3390600 -12078.6 161.465 239.791 161.465 -12347.2 120.49 227.151 106.306 -13287.5 GPRESSURE: 3390600 482.513 -30.6258 237.607 73.6817 -360.494 36.7164 80.837 9.14661 -1315.67 PRESSAVG: 3390600 654.706 251.088 272.956 251.088 442.445 238.638 263.026 223.916 -1045.42 GPRESSAVG: 3390600 655.605 260.17 269.781 251.847 441.06 235.421 269.699 220.054 -1053.19 ENERGY: 3390600 6484.0324 12166.1082 4958.9775 259.4527 -113135.2075 1016.7726 4.8724 0.0000 35300.8568 -52944.1349 309.2842 -88244.9917 -52759.1998 309.8243 -12571.0912 -397.8832 454802.9948 17.2421 14.4907 SMD 3390700 -13.8715 -4.18712 -28.4342 0 0 -32.9282 PRESSURE: 3390700 -11466 188.623 203.615 188.623 -11969.4 155.376 186.865 131.409 -12445.7 GPRESSURE: 3390700 1024.2 -39.8608 47.1154 86.7157 545.441 -92.9704 193.791 111.048 -386.447 PRESSAVG: 3390700 662.143 156.222 109.384 156.222 291.517 224.376 94.8546 207.767 -1008.84 GPRESSAVG: 3390700 662.012 147.379 103.851 163.002 293.29 226.362 95.6833 211.21 -1006.21 ENERGY: 3390700 6409.9160 12232.1322 4906.6860 268.5037 -113323.8421 1273.5209 4.5123 0.0000 35357.4636 -52871.1075 309.7801 -88228.5711 -52685.9297 309.6322 -11960.3760 394.3988 454086.1878 -18.3940 -16.9692 SMD 3390800 -13.5156 -4.47181 -28.6783 0 -0 51.511 PRESSURE: 3390800 -11920 148.329 478.809 148.329 -12291.2 766.394 462.305 745.504 -13212 GPRESSURE: 3390800 305.684 -39.6978 217.934 -63.8887 113.606 594.365 289.802 639.38 -1087 PRESSAVG: 3390800 624.446 70.2284 118.064 70.2284 338.414 187.774 101.347 165.3 -950.525 GPRESSAVG: 3390800 625.015 66.2863 116.115 60.2876 339.653 189.13 100.813 156.182 -952.144 ENERGY: 3390800 6469.9247 12255.5185 5051.6195 252.2448 -113422.6259 1128.6761 3.7888 0.0000 35364.6505 -52896.2029 309.8431 -88260.8534 -52708.9749 310.5733 -12474.4137 -222.5703 454063.0228 4.1117 4.1747 SMD 3390900 -13.2278 -4.48679 -28.575 0 -0 15.2898 PRESSURE: 3390900 -11353 238.781 162.433 238.781 -12262.5 349.529 148.245 326.278 -12905.4 GPRESSURE: 3390900 669.15 203.921 192.048 172.908 154.439 45.2326 181.564 189.825 -988.471 PRESSAVG: 3390900 720.855 124.014 36.7882 124.014 401.149 110.615 19.5483 90.9498 -1096.59 GPRESSAVG: 3390900 718.769 127.845 48.3175 124.921 385.49 104.035 11.8825 108.27 -1098.58 ENERGY: 3390900 6514.1583 12260.9031 5008.9190 234.4014 -113163.9301 1010.8219 3.7815 0.0000 35218.5094 -52912.4355 308.5627 -88130.9449 -52724.2845 310.1983 -12173.6488 -54.9605 454634.3178 8.4717 1.8926 SMD 3391000 -13.1496 -4.6175 -28.386 0 0 -50.7174 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3391000 -11625.4 -80.5944 119.136 -80.5944 -11382.3 273.25 112.195 249.269 -13429.8 GPRESSURE: 3391000 545.023 -132.686 -79.9373 -187.951 789.062 324.423 45.0427 276.057 -1301.81 PRESSAVG: 3391000 740.584 38.9276 54.1904 38.9276 430.825 145.892 47.1409 121.87 -1083.52 GPRESSAVG: 3391000 737.516 38.8278 50.1926 48.7103 443.544 157.637 59.2821 111.953 -1076.96 TIMING: 3391000 CPU: 48922.3, 0.0231025/step Wall: 48922.3, 0.0231025/step, 24.8224 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3391000 6443.8287 12267.6422 5013.1953 254.7608 -113408.3924 1210.4143 2.9866 0.0000 35414.8686 -52800.6961 310.2831 -88215.5647 -52614.8320 310.1528 -12145.8303 10.7583 454062.8010 29.2959 34.7010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3391000 WRITING COORDINATES TO DCD FILE AT STEP 3391000 WRITING COORDINATES TO RESTART FILE AT STEP 3391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3391000 FINISHED WRITING RESTART VELOCITIES SMD 3391100 -12.7273 -4.48967 -27.9226 0 0 -212.035 PRESSURE: 3391100 -11717.2 236.48 29.9276 236.48 -11708.6 40.2825 17.2594 24.9539 -13134.6 GPRESSURE: 3391100 578.196 175.576 222.092 130.96 491.562 -149.492 301.73 89.9513 -1229.39 PRESSAVG: 3391100 696.066 56.1239 -6.99033 56.1239 412.568 117.673 -16.4653 100.146 -1158.39 GPRESSAVG: 3391100 701.035 50.2918 -13.4637 62.3476 413.003 109.61 -4.85842 101.188 -1154.91 ENERGY: 3391100 6538.4750 12138.9034 4979.8818 261.1155 -113330.1250 1198.7178 4.9968 0.0000 35408.2351 -52799.7997 310.2249 -88208.0348 -52614.6791 310.3520 -12186.7968 -53.2106 454624.7540 -16.5853 -13.6238 SMD 3391200 -12.2223 -4.23675 -28.028 0 0 -175.765 PRESSURE: 3391200 -11490.6 245.034 -161.889 245.034 -11534.9 474.791 -170.037 467.356 -13192.5 GPRESSURE: 3391200 803.254 193.665 -68.5449 97.7368 594.664 343.36 31.5588 279.7 -1029.21 PRESSAVG: 3391200 683.668 17.3016 21.4576 17.3016 340.191 195.164 12.9051 184.494 -1121.97 GPRESSAVG: 3391200 683.788 20.0763 15.4901 6.93667 339.657 187.789 3.28821 190.712 -1128.27 ENERGY: 3391200 6459.5059 12202.4121 4978.3315 229.1095 -113276.9098 1230.9537 5.5841 0.0000 35419.0811 -52751.9318 310.3200 -88171.0128 -52562.4989 310.2272 -12072.6652 122.9040 454103.1157 -32.7023 -34.9417 LDB: ============= START OF LOAD BALANCING ============== 48934.6 LDB: ============== END OF LOAD BALANCING =============== 48934.6 SMD 3391300 -12.7077 -4.14953 -28.3219 0 0 -74.0462 PRESSURE: 3391300 -11460.1 118.417 16.8774 118.417 -11580.6 19.9094 7.02963 6.956 -12973.4 GPRESSURE: 3391300 878.767 112.495 6.77807 98.1881 618.459 353.4 -44.6288 93.9162 -661.465 PRESSAVG: 3391300 578.403 93.9043 22.0032 93.9043 482.67 159.246 12.5064 146.47 -1065.16 GPRESSAVG: 3391300 583.959 101.379 40.405 88.6463 478.249 169.299 5.38978 139.595 -1060.06 ENERGY: 3391300 6402.1059 12352.3515 4974.2368 236.4621 -113170.8529 1054.5362 3.9483 0.0000 35426.0843 -52721.1277 310.3813 -88147.2120 -52527.7511 310.6004 -12004.7114 278.5869 453508.8186 -1.3611 0.7176 LDB: ============= START OF LOAD BALANCING ============== 48936.9 LDB: TIME 48936.9 LOAD: AVG 1.5081 MAX 1.54005 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22453 LDB: TIME 48936.9 LOAD: AVG 1.5081 MAX 1.54005 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22453 LDB: ============== END OF LOAD BALANCING =============== 48936.9 SMD 3391400 -12.9068 -3.94591 -28.2315 0 0 -105.784 PRESSURE: 3391400 -11250.1 193.88 -113.46 193.88 -11420.3 -352.183 -123.964 -355.341 -13170.4 GPRESSURE: 3391400 725.092 187.277 117.673 127.153 370.581 -148.964 -113.407 -64.1555 -1324.48 PRESSAVG: 3391400 675.586 86.7951 28.9185 86.7951 366.941 -30.5119 19.06 -42.5874 -990.334 GPRESSAVG: 3391400 665.376 89.6481 14.8001 97.064 372.466 -39.5661 27.4266 -36.9351 -997.128 ENERGY: 3391400 6409.0636 12253.8037 4985.3076 244.1871 -113087.2393 906.7328 3.7463 0.0000 35537.0900 -52747.3082 311.3539 -88284.3982 -52557.4688 310.5352 -11946.9126 -76.2684 454355.0619 17.3977 13.5713 SMD 3391500 -13.1193 -4.13095 -28.6185 0 -0 28.3212 PRESSURE: 3391500 -11851.5 408.442 240.395 408.442 -11653.4 -72.8058 231.159 -89.3212 -13325.7 GPRESSURE: 3391500 486.665 94.0269 371.874 207.886 486.546 -79.3875 91.3761 -140.499 -1358.08 PRESSAVG: 3391500 671.132 -4.43567 126.866 -4.43567 524.711 -49.6451 119.637 -57.7269 -1132.58 GPRESSAVG: 3391500 673.355 -4.37186 133.385 -13.1316 524.751 -39.3244 112.731 -59.7921 -1130 ENERGY: 3391500 6426.9869 12214.1045 4966.8477 249.6212 -113196.6398 1087.4025 4.3639 0.0000 35421.6789 -52825.6343 310.3427 -88247.3132 -52634.3166 310.4121 -12276.8755 -128.2885 453690.4450 21.0892 22.7035 SMD 3391600 -13.3329 -4.15355 -28.607 0 -0 23.9784 PRESSURE: 3391600 -11022.3 44.3054 -232.208 44.3054 -12324.2 225.092 -240.975 219.951 -13111.9 GPRESSURE: 3391600 965.879 89.4591 -81.4662 162.22 166.2 90.0371 -356.211 233.8 -957.551 PRESSAVG: 3391600 765.808 70.1056 98.2759 70.1056 359.129 43.5417 87.9355 35.2185 -1229.58 GPRESSAVG: 3391600 767.982 62.1336 94.8668 77.2046 361.261 36.2116 86.4433 28.2112 -1226.44 ENERGY: 3391600 6427.2878 12292.9313 4998.3311 263.1031 -113180.7525 1004.1078 3.1510 0.0000 35348.3408 -52843.4996 309.7002 -88191.8404 -52660.4147 310.4582 -12152.8056 58.1758 453948.0081 -34.8813 -32.3994 SMD 3391700 -13.553 -3.94498 -28.5178 0 0 -7.3606 PRESSURE: 3391700 -10908.2 -42.6326 -202.29 -42.6326 -11131.4 -247.688 -220.173 -260.981 -13272 GPRESSURE: 3391700 1169.54 -94.3778 -143.998 -158.207 1179.61 -302.083 -219.63 -319.019 -911.854 PRESSAVG: 3391700 651.429 -21.7345 74.3756 -21.7345 478.869 71.3927 59.6152 63.0467 -1151.05 GPRESSAVG: 3391700 654.507 -20.6289 77.4458 -21.7374 476.84 86.6613 64.5097 63.7959 -1153.9 ENERGY: 3391700 6429.1409 12208.3264 4986.2489 241.8044 -113413.5104 1230.9954 3.2627 0.0000 35498.7485 -52814.9832 311.0180 -88313.7316 -52628.4976 310.4866 -11770.5172 479.0997 453146.5235 -6.9178 -7.5180 SMD 3391800 -13.4761 -3.64012 -28.6281 0 -0 30.5967 PRESSURE: 3391800 -11423.9 5.42987 59.1392 5.42987 -12533.6 -284.571 47.2187 -301.038 -13149.8 GPRESSURE: 3391800 968.605 22.9223 81.7416 -93.854 83.1408 -201.91 123.804 -131.819 -823.485 PRESSAVG: 3391800 619.118 -62.6549 23.6953 -62.6549 459.787 38.1999 7.15698 23.0382 -1124.55 GPRESSAVG: 3391800 622.47 -60.3178 25.2602 -58.0301 461.081 30.0335 3.91496 22.7368 -1127.6 ENERGY: 3391800 6347.4767 12230.7947 4974.9282 237.1983 -113446.7955 1168.3342 4.2027 0.0000 35644.7159 -52839.1448 312.2968 -88483.8607 -52648.6654 311.3511 -12369.1302 76.0872 453368.6795 -15.2146 -14.6835 SMD 3391900 -13.3729 -3.3942 -28.6964 0 -0 53.9915 PRESSURE: 3391900 -11387.4 37.2171 -362.88 37.2171 -11909.3 -158.598 -375.149 -171.278 -13254 GPRESSURE: 3391900 808.092 258.114 -198.175 -1.35696 485.739 -74.2669 -62.5959 -87.7856 -970.749 PRESSAVG: 3391900 728.906 6.01711 -15.7215 6.01711 547.911 3.78804 -26.0878 -10.3226 -1259.37 GPRESSAVG: 3391900 725.022 -4.69431 -18.1044 14.2677 548.213 1.39974 -34.3426 -7.94856 -1258.19 ENERGY: 3391900 6618.9673 12168.3990 5006.2465 243.7084 -113454.3955 1255.0707 4.0733 0.0000 35287.6422 -52870.2881 309.1684 -88157.9304 -52687.2347 310.5179 -12183.5396 107.6941 453270.4654 5.8148 5.0151 SMD 3392000 -13.6027 -3.21094 -28.6335 0 -0 31.7945 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3392000 -11263.3 -454.809 13.5967 -454.809 -11170.7 179.452 12.3908 169.222 -13059.5 GPRESSURE: 3392000 903.811 -327.469 -144.3 -330.186 1093.25 -13.9051 3.89432 -15.5296 -917.624 PRESSAVG: 3392000 753.247 -87.1141 -66.0266 -87.1141 497.621 79.6524 -73.4868 67.8983 -1224.24 GPRESSAVG: 3392000 751.569 -79.2448 -61.2378 -110.27 493.238 77.9983 -72.061 73.4764 -1221.2 TIMING: 3392000 CPU: 48945.2, 0.0228907/step Wall: 48945.2, 0.0228907/step, 24.5884 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3392000 6465.2146 12256.7189 4967.2528 255.0397 -113555.7016 1282.1460 2.6408 0.0000 35499.2676 -52827.4212 311.0225 -88326.6888 -52637.7747 310.7872 -11831.1362 359.8136 453728.3553 8.8765 7.8674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3392000 WRITING COORDINATES TO DCD FILE AT STEP 3392000 WRITING COORDINATES TO RESTART FILE AT STEP 3392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3392000 FINISHED WRITING RESTART VELOCITIES SMD 3392100 -13.6737 -2.83874 -28.5321 0 0 -3.78631 PRESSURE: 3392100 -11978 4.81385 160.543 4.81385 -11633.1 380.817 158.665 370.47 -13510.4 GPRESSURE: 3392100 243.854 80.462 29.3214 112.914 358.853 210.953 32.1074 82.397 -1508.11 PRESSAVG: 3392100 717.434 -85.7691 -34.6144 -85.7691 494.088 96.6273 -36.3524 87.4106 -1209.36 GPRESSAVG: 3392100 709.946 -79.4996 -40.1438 -81.0848 498.47 99.7714 -25.0837 80.1571 -1214.76 ENERGY: 3392100 6449.2343 12250.4157 5076.1425 253.4392 -113325.0738 988.3532 2.7219 0.0000 35457.7596 -52847.0075 310.6588 -88304.7671 -52655.1692 310.1628 -12373.8466 -301.8005 454986.1543 0.7221 -2.1156 SMD 3392200 -13.7039 -2.76689 -28.5859 0 -0 14.5482 PRESSURE: 3392200 -11358.6 -166.074 327.05 -166.074 -11247.4 -98.8218 329.94 -108.175 -12972.9 GPRESSURE: 3392200 839.246 -239.365 225.427 -157.585 687.565 -148.306 377.524 29.513 -1050.4 PRESSAVG: 3392200 511.731 -134.588 111.316 -134.588 485.636 153.515 113.216 142.262 -1080.31 GPRESSAVG: 3392200 525.073 -142.515 117.614 -133.88 479.336 155.297 114.878 142.36 -1078.71 ENERGY: 3392200 6399.3772 12359.2926 5004.7968 263.5994 -113086.1658 1063.7172 3.0890 0.0000 35153.6366 -52838.6569 307.9943 -87992.2936 -52646.7188 310.4578 -11859.6517 158.8040 454905.5896 -27.6476 -24.7659 SMD 3392300 -14.1933 -3.13353 -28.4579 0 0 -30.2718 PRESSURE: 3392300 -11357.2 -319.564 356.416 -319.564 -11641.7 452.933 356.812 446.084 -13197.2 GPRESSURE: 3392300 691.189 -280.313 427.123 -306.797 388.537 165.58 168.257 236.955 -1038.36 PRESSAVG: 3392300 611.404 -121.409 77.7521 -121.409 484.639 110.431 77.1466 102.04 -1116.55 GPRESSAVG: 3392300 609.438 -121.68 64.615 -112.805 492.758 107.153 74.5481 107.479 -1117.69 ENERGY: 3392300 6346.5260 12357.7114 4977.8421 247.3603 -113205.4684 1086.4883 1.6444 0.0000 35329.2183 -52858.6777 309.5326 -88187.8960 -52664.5253 310.3145 -12065.3499 13.7876 455429.8789 -6.8360 -5.1661 SMD 3392400 -14.5095 -2.86106 -28.8609 0 -0 109.404 PRESSURE: 3392400 -11812.2 -226.966 -208.587 -226.966 -11610.7 289.312 -186.911 232.505 -13928.2 GPRESSURE: 3392400 465.98 -108.044 -91.9443 -82.1383 531.431 52.91 -83.2502 248.608 -1434.49 PRESSAVG: 3392400 613.6 -9.58126 -16.6036 -9.58126 475.028 167.753 -19.942 150.209 -1076.12 GPRESSAVG: 3392400 616.414 -8.92497 0.999021 -22.7368 470.871 178.973 -20.4824 142.508 -1072.24 ENERGY: 3392400 6424.0373 12224.5826 4956.4093 251.3436 -113440.2391 1203.8150 2.9731 0.0000 35560.7757 -52816.3024 311.5614 -88377.0782 -52623.5155 311.0361 -12450.3709 -145.6917 454876.9795 4.1698 5.0144 SMD 3392500 -14.3873 -2.72749 -28.6364 0 -0 31.0664 PRESSURE: 3392500 -11923 -318.228 118.95 -318.228 -11629.2 329.409 145.389 258.803 -13344.2 GPRESSURE: 3392500 283.666 -131.424 407.385 -368.638 435.252 338.923 95.8258 197.097 -1028.7 PRESSAVG: 3392500 752.832 -83.0428 -7.56582 -83.0428 501.755 124.051 3.12276 81.4526 -1123.45 GPRESSAVG: 3392500 746.042 -93.7394 -10.6209 -80.4587 510.505 115.583 -3.202 85.7946 -1128.36 ENERGY: 3392500 6419.0418 12306.7205 4874.9915 257.0807 -113042.8711 1011.0939 4.2646 0.0000 35390.5404 -52779.1377 310.0699 -88169.6782 -52590.3258 310.9459 -12298.7889 -103.2613 456042.2974 43.7120 42.7306 SMD 3392600 -14.4149 -2.93737 -28.8592 0 -0 108.102 PRESSURE: 3392600 -11083.5 174.428 12.2743 174.428 -11940 372.37 12.7804 366.64 -12841.4 GPRESSURE: 3392600 1246.19 203.786 42.7589 168.069 447.819 156.826 -15.4568 372.079 -860.78 PRESSAVG: 3392600 700.306 -43.4532 41.5417 -43.4532 337.309 153.829 51.3845 124.289 -1189.72 GPRESSAVG: 3392600 702.186 -15.0402 30.5544 -49.5235 333.669 148.252 58.1751 123.819 -1190.32 ENERGY: 3392600 6390.7616 12071.4663 4987.0817 245.7404 -113461.4520 1457.7828 3.0902 0.0000 35524.6029 -52780.9260 311.2445 -88305.5289 -52591.2453 310.4855 -11954.9841 277.7411 454747.5418 -50.7029 -51.4895 SMD 3392700 -14.3415 -3.04889 -28.8489 0 -0 104.196 PRESSURE: 3392700 -12058.3 -55.1124 6.62443 -55.1124 -11757.4 140.865 5.46066 130.377 -13782.9 GPRESSURE: 3392700 202.962 -158.024 -64.0437 141.881 321.858 2.25936 62.7828 226.457 -1543.11 PRESSAVG: 3392700 630.774 -150.165 99.0742 -150.165 414.399 82.9118 103.837 67.7105 -1054.01 GPRESSAVG: 3392700 629.047 -157.053 94.4548 -139.203 412.005 94.5602 106.387 68.1058 -1051.21 ENERGY: 3392700 6370.1829 12234.6802 5022.6403 237.1995 -113080.9488 950.3210 1.6444 0.0000 35420.6615 -52843.6191 310.3338 -88264.2807 -52644.7365 310.3996 -12532.8690 -339.4313 455645.8763 -2.9462 -3.3852 SMD 3392800 -14.5495 -2.82271 -29.3268 0 -0 269.868 PRESSURE: 3392800 -11597.6 23.6273 -166.352 23.6273 -11723.1 175.226 -141.022 98.3601 -12833.4 GPRESSURE: 3392800 635.191 -168.358 26.7774 -96.6866 532.895 113.903 123.019 70.7821 -712.495 PRESSAVG: 3392800 588.944 -29.9028 10.6644 -29.9028 573.059 79.0303 8.93497 52.7084 -1126.67 GPRESSAVG: 3392800 584.401 -39.8454 16.2592 -24.5542 573.978 66.4702 3.56506 54.3861 -1121.06 ENERGY: 3392800 6386.9976 12327.3923 4984.0244 256.8917 -113406.7962 1205.5573 2.1469 0.0000 35412.4079 -52831.3781 310.2615 -88243.7860 -52636.2503 309.7853 -12051.3790 151.8636 454249.6768 11.7789 12.4389 SMD 3392900 -14.0141 -3.32843 -29.1542 0 -0 209.542 PRESSURE: 3392900 -11097.6 -296.48 -146.312 -296.48 -11101.6 224.142 -151.914 205.284 -12641.6 GPRESSURE: 3392900 918.815 -352.34 -157.422 -166.565 760.237 128.304 -195.609 281.168 -717.457 PRESSAVG: 3392900 675.179 -139.265 -68.7614 -139.265 423.204 121.139 -71.2616 91.5716 -1090.7 GPRESSAVG: 3392900 681.284 -136.965 -71.7931 -137.766 412.799 128.517 -72.4087 85.5667 -1087.4 ENERGY: 3392900 6322.1380 12366.2709 5002.2717 232.6760 -113460.0005 1378.1156 1.9494 0.0000 35305.1352 -52851.4436 309.3216 -88156.5788 -52662.8482 310.0306 -11613.6011 320.5318 454447.3170 2.5598 2.2282 SMD 3393000 -14.3188 -2.88095 -28.9087 0 -0 123.917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3393000 -11465.2 -71.286 -37.1834 -71.286 -11627 -17.1809 -41.1858 -31.2334 -12788.3 GPRESSURE: 3393000 789.975 -39.9669 76.6039 42.2726 448.11 -75.6164 -62.2151 -43.7295 -727.961 PRESSAVG: 3393000 598.769 -81.5208 14.6496 -81.5208 397.186 56.275 10.8864 39.5324 -1060.56 GPRESSAVG: 3393000 601.779 -81.3939 25.5882 -83.4775 398.715 58.2877 11.6415 48.1527 -1067.14 TIMING: 3393000 CPU: 48968.2, 0.0229998/step Wall: 48968.2, 0.0229998/step, 24.6992 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3393000 6498.3964 12029.9134 5045.1689 263.2597 -113335.9214 1323.3083 1.4202 0.0000 35377.3282 -52797.1263 309.9541 -88174.4545 -52611.6431 310.4134 -11960.1499 170.0412 454671.0328 -21.5358 -22.2144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3393000 WRITING COORDINATES TO DCD FILE AT STEP 3393000 WRITING COORDINATES TO RESTART FILE AT STEP 3393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3393000 FINISHED WRITING RESTART VELOCITIES SMD 3393100 -14.7171 -3.1282 -28.1478 0 0 -140.751 PRESSURE: 3393100 -11599.9 -259.232 110.765 -259.232 -11803.9 -113.165 115.104 -127.829 -13394.9 GPRESSURE: 3393100 739.72 -234.524 52.0007 -5.07815 367.326 -171.751 -20.8486 -37.9845 -1154.59 PRESSAVG: 3393100 572.839 -79.4061 51.5312 -79.4061 442.146 -98.4557 51.1243 -119.48 -1024.63 GPRESSAVG: 3393100 569.15 -74.182 55.3287 -79.8297 445.462 -92.8374 41.4659 -123.448 -1022.41 ENERGY: 3393100 6529.2750 12302.6846 5027.9228 237.7833 -113056.9405 885.3271 1.6707 0.0000 35262.5418 -52809.7352 308.9485 -88072.2770 -52625.3351 309.4868 -12266.2548 -15.8489 455138.7078 -3.2155 -2.6001 SMD 3393200 -14.3079 -2.95908 -28.5828 0 -0 10.0216 PRESSURE: 3393200 -12233.4 -88.2685 -27.5914 -88.2685 -12213.4 -117.629 -29.8902 -138.955 -13870.8 GPRESSURE: 3393200 180.602 -250.227 -121.176 -74.864 231.784 -13.8606 -61.8625 -30.0926 -1290.5 PRESSAVG: 3393200 593.258 -20.1913 -80.7284 -20.1913 450.64 -26.8683 -62.6038 -67.3055 -1046.08 GPRESSAVG: 3393200 591.16 -18.5689 -92.8414 -30.289 442.718 -28.9891 -43.4079 -69.0115 -1038.73 ENERGY: 3393200 6435.6757 12411.1623 5042.3657 250.4875 -113315.8237 1114.7043 1.9990 0.0000 35258.6954 -52800.7338 308.9148 -88059.4293 -52613.2108 310.3492 -12772.5126 -292.7033 455177.6627 -0.7263 -1.6159 SMD 3393300 -13.8385 -3.15892 -28.8139 0 -0 89.9422 PRESSURE: 3393300 -11920.6 -2.17526 -88.4107 -2.17526 -11152.9 -59.0325 -89.8947 -75.6907 -13111.2 GPRESSURE: 3393300 429.344 -224.85 -5.48415 108.495 664.835 -30.166 -99.521 84.0291 -928.912 PRESSAVG: 3393300 516.663 -52.8464 -47.8818 -52.8464 497.804 -125.75 -50.6722 -146.91 -1026.71 GPRESSAVG: 3393300 509.719 -62.9148 -38.35 -37.5181 500.101 -123.84 -51.2795 -140.616 -1035.09 ENERGY: 3393300 6404.4246 12190.4204 5002.2844 248.7353 -113159.3922 1147.0073 1.3951 0.0000 35314.8957 -52850.2295 309.4072 -88165.1253 -52657.4249 309.8835 -12061.5563 55.0891 455471.1973 -4.0794 -8.4222 SMD 3393400 -14.1404 -3.28124 -28.3843 0 0 -59.6452 PRESSURE: 3393400 -12230.5 82.3802 -55.8334 82.3802 -11722.7 -283.817 -54.0251 -299.136 -12982.5 GPRESSURE: 3393400 99.9947 15.4835 -56.4278 159.548 148.347 -238.913 -207.822 -146.334 -1052.07 PRESSAVG: 3393400 548.949 112.465 2.47334 112.465 388.816 -43.8261 2.82294 -59.1192 -1024.1 GPRESSAVG: 3393400 554.212 111.859 -2.3238 100.928 396.434 -49.4184 -3.47167 -61.0462 -1026.91 ENERGY: 3393400 6381.2568 12258.1020 4980.2507 261.5950 -112902.9162 922.0948 1.4595 0.0000 35180.9102 -52917.2473 308.2333 -88098.1575 -52727.0242 309.0349 -12311.8852 -267.9093 456490.6283 -28.7787 -25.4203 SMD 3393500 -14.5443 -3.23275 -28.3336 0 0 -77.5957 PRESSURE: 3393500 -11252.6 54.0278 192.741 54.0278 -11774.3 8.64952 191.045 -9.24507 -13151.3 GPRESSURE: 3393500 722.766 -80.4497 -10.6984 169.586 328.587 116.403 49.9417 68.2927 -1189.61 PRESSAVG: 3393500 621.015 9.39722 -119.137 9.39722 528.797 -43.5359 -117.853 -60.7387 -1149.01 GPRESSAVG: 3393500 628.489 9.4886 -125.511 12.254 520.734 -50.3106 -116.809 -55.6929 -1147.19 ENERGY: 3393500 6367.5277 12265.9773 5013.6560 235.2858 -113186.1153 1067.8815 2.0185 0.0000 35352.2092 -52881.5594 309.7341 -88233.7685 -52692.1068 309.2893 -12059.3591 -46.0869 456538.7838 0.2659 0.6763 SMD 3393600 -14.3329 -3.19901 -28.4166 0 0 -49.1067 PRESSURE: 3393600 -11271.5 364.953 138.18 364.953 -12087.5 -244.885 129.707 -273.295 -13155.3 GPRESSURE: 3393600 534.101 172.935 -82.3229 286.293 202.099 -258.459 -39.1786 -247.121 -1417.19 PRESSAVG: 3393600 684.507 19.3821 -28.0831 19.3821 378.225 -26.3196 -36.2899 -48.2857 -1079.55 GPRESSAVG: 3393600 681.145 24.6058 -26.0859 16.935 386.88 -20.353 -37.5166 -59.3762 -1079.22 ENERGY: 3393600 6377.0303 12376.9133 5055.5030 252.2838 -113050.6597 986.0421 2.6699 0.0000 35160.3273 -52839.8899 308.0529 -88000.2173 -52649.8658 309.0467 -12171.4205 -226.9959 455845.1621 -5.6043 -3.7314 SMD 3393700 -14.1692 -2.57669 -28.9348 0 -0 130.541 PRESSURE: 3393700 -11383.3 -27.3596 -173.398 -27.3596 -11650.8 -391.962 -170.636 -444.117 -13181.4 GPRESSURE: 3393700 904.997 -24.7717 -142.705 -22.3236 715.625 -250.892 -268.556 -309.124 -955.085 PRESSAVG: 3393700 649.837 90.8018 -28.4774 90.8018 364.956 -107.461 -34.4683 -140.724 -1044.81 GPRESSAVG: 3393700 652.514 86.5643 -25.2657 96.0108 363.849 -113.591 -32.5846 -127.57 -1041.92 ENERGY: 3393700 6488.6657 12181.4322 4977.5162 255.3182 -113460.1502 1293.6271 3.7133 0.0000 35399.8774 -52860.0002 310.1517 -88259.8776 -52673.3900 310.2999 -12071.8006 221.8457 455152.3285 -10.0059 -8.5182 SMD 3393800 -14.2083 -2.85637 -28.7653 0 -0 71.3061 PRESSURE: 3393800 -11398.8 -407.2 -288.545 -407.2 -12047.4 65.4675 -292.52 32.6676 -12907.6 GPRESSURE: 3393800 932.264 -360.029 -259.046 -284.516 443.034 69.1158 -79.499 171.756 -919.129 PRESSAVG: 3393800 732.955 52.7362 -0.675784 52.7362 389.193 -136.878 -5.90936 -173.164 -1075.74 GPRESSAVG: 3393800 729.351 55.03 -0.97866 61.113 392.969 -139.707 -9.64839 -179.449 -1080.26 ENERGY: 3393800 6506.1563 12328.7748 4992.5752 248.2780 -113397.0791 1189.7650 4.2011 0.0000 35233.3345 -52893.9943 308.6926 -88127.3287 -52717.2941 309.0892 -12117.9336 152.0566 455336.4354 15.4707 14.0193 SMD 3393900 -14.4829 -2.97533 -28.7503 0 -0 65.7452 PRESSURE: 3393900 -11261.6 255.019 -297.078 255.019 -11977.4 -107.663 -296.113 -126.429 -13229.6 GPRESSURE: 3393900 794.696 169.198 -320.257 1.10341 499.285 -189.844 -390.126 -60.2327 -1173.71 PRESSAVG: 3393900 630.501 36.9209 -18.651 36.9209 419.784 -106.675 -18.3197 -130.027 -1038.73 GPRESSAVG: 3393900 627.164 36.5532 -19.5877 17.4978 414.238 -92.3027 -23.412 -124.59 -1039.31 ENERGY: 3393900 6465.4959 12316.0951 5028.8290 264.0055 -113288.7936 1143.6076 1.8297 0.0000 35129.3905 -52939.5403 307.7819 -88068.9308 -52755.2021 309.7594 -12156.2135 40.0901 454715.5596 3.8505 0.6962 SMD 3394000 -14.4875 -2.91027 -28.4265 0 0 -47.0567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3394000 -11720.7 -55.2011 -4.79509 -55.2011 -12754.4 164.171 -2.22036 149.317 -13503.2 GPRESSURE: 3394000 498.674 153.582 -163.046 -11.6673 -197.667 114.87 -82.6226 -23.6686 -1329.79 PRESSAVG: 3394000 662.564 74.2208 -36.8896 74.2208 429.621 -2.76927 -32.0284 -24.77 -1077.23 GPRESSAVG: 3394000 667.926 64.815 -39.422 90.6518 431.679 -2.87344 -32.3727 -36.7628 -1080.33 TIMING: 3394000 CPU: 48991.3, 0.023079/step Wall: 48991.3, 0.023079/step, 24.7779 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3394000 6364.1772 12301.6475 5002.1750 243.5892 -113203.3940 989.1991 1.6185 0.0000 35336.6330 -52964.3545 309.5976 -88300.9875 -52765.7969 308.3637 -12659.4401 -342.9283 455077.2539 4.9852 6.4251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3394000 WRITING COORDINATES TO DCD FILE AT STEP 3394000 WRITING COORDINATES TO RESTART FILE AT STEP 3394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3394000 FINISHED WRITING RESTART VELOCITIES SMD 3394100 -14.4263 -3.25925 -28.2399 0 0 -112.244 PRESSURE: 3394100 -11328 -234.328 107.682 -234.328 -12098.6 -108.199 108.171 -133.741 -12781.3 GPRESSURE: 3394100 894.174 -165.887 -82.6172 -128.22 359.827 -39.6667 13.5207 -44.807 -858.326 PRESSAVG: 3394100 634.314 162.329 -25.2099 162.329 332.712 4.78602 -25.2475 -13.2355 -1047.06 GPRESSAVG: 3394100 632.901 176.798 -27.0572 145.87 329.371 2.8932 -24.3491 -6.06951 -1039.82 ENERGY: 3394100 6378.2674 12267.1680 4962.5515 266.1589 -113343.6990 1309.2730 2.3103 0.0000 35114.6979 -53043.2720 307.6531 -88157.9699 -52860.5973 308.1345 -12069.2976 131.8920 455028.5892 -26.6773 -25.8494 SMD 3394200 -14.2843 -3.20789 -28.3518 0 0 -73.7289 PRESSURE: 3394200 -11579.3 32.4832 130.423 32.4832 -12078.6 -449.529 134.702 -469.914 -12949.9 GPRESSURE: 3394200 580.976 77.4665 -118.524 -152.613 438.71 -174.457 -42.7412 -238.787 -1112.64 PRESSAVG: 3394200 665.012 -21.7426 -65.0914 -21.7426 427.281 -61.2324 -64.2743 -83.824 -1066.87 GPRESSAVG: 3394200 669.991 -28.9728 -56.2282 -20.0621 424.353 -65.767 -61.9988 -78.6998 -1069.32 ENERGY: 3394200 6446.0951 12294.6843 4985.7143 254.0577 -113476.1938 1218.6984 2.0831 0.0000 35159.6035 -53115.2574 308.0466 -88274.8609 -52924.6485 309.1431 -12202.5988 -30.9835 454640.4508 8.4744 8.3425 SMD 3394300 -14.1636 -3.377 -28.2836 0 0 -97.7649 PRESSURE: 3394300 -11376.1 184.283 9.49622 184.283 -12009.7 -595.86 12.8842 -603.822 -12691.9 GPRESSURE: 3394300 747.54 96.8813 -21.329 161.134 530.488 -334.127 88.6322 -175.702 -844.056 PRESSAVG: 3394300 608.538 24.1812 -132.144 24.1812 416.372 -76.6561 -130.143 -95.3894 -1021.14 GPRESSAVG: 3394300 610.825 27.8296 -130.767 29.4776 418.896 -76.5991 -126.832 -99.0793 -1022.8 ENERGY: 3394300 6512.4601 12229.0817 4978.3087 260.2520 -113267.0943 1101.4033 3.0343 0.0000 35073.7083 -53108.8458 307.2940 -88182.5541 -52929.8124 309.4346 -12025.8807 144.6577 454402.5770 1.2561 2.3062 SMD 3394400 -14.0335 -3.32132 -28.3369 0 0 -79.5901 PRESSURE: 3394400 -11680.4 475.741 -417.902 475.741 -12017.1 -306.683 -415.472 -308.405 -13915.2 GPRESSURE: 3394400 456.337 236.636 -240.579 311.508 70.8839 -77.9167 -153.963 82.4607 -1804.79 PRESSAVG: 3394400 675.199 54.3109 -132.206 54.3109 471.462 -41.7769 -127.568 -47.3785 -1138.89 GPRESSAVG: 3394400 677.193 44.5903 -136.769 62.6498 480.321 -47.7856 -127.832 -50.605 -1140.47 ENERGY: 3394400 6444.0435 12214.5368 4895.4006 252.1393 -113276.7940 1110.8878 3.2275 0.0000 35216.8924 -53139.6661 308.5485 -88356.5585 -52953.6914 308.9175 -12537.5590 -425.8557 455394.1893 2.5918 5.6802 SMD 3394500 -14.0532 -3.37634 -28.1702 0 0 -137.832 PRESSURE: 3394500 -11853.2 122.627 -336.709 122.627 -11681.8 -322.042 -329.886 -323.161 -12987.7 GPRESSURE: 3394500 692.369 43.6551 -97.3399 40.2551 83.7099 0.918878 -155.378 -285.188 -942.632 PRESSAVG: 3394500 568.765 25.4979 -103.531 25.4979 578.332 -15.2822 -99.3295 -19.2557 -1128.12 GPRESSAVG: 3394500 558.707 24.1364 -102.367 14.1328 577.062 -4.25474 -100.175 -23.9428 -1122.6 ENERGY: 3394500 6386.1840 12228.9768 4932.8905 249.4707 -113360.0029 1087.8072 3.6014 0.0000 35315.6553 -53155.4171 309.4138 -88471.0724 -52966.2818 309.5663 -12174.2493 -55.5176 455125.8954 6.3264 4.3894 SMD 3394600 -14.0711 -3.43668 -28.3495 0 0 -75.9036 PRESSURE: 3394600 -11824.5 -30.1014 -262.717 -30.1014 -12194.1 -170.76 -259.568 -178.568 -13600.1 GPRESSURE: 3394600 452.042 -118.224 52.3614 -51.2278 189.972 101.703 -55.9455 -27.2456 -1448.46 PRESSAVG: 3394600 548.542 -7.47267 -58.0282 -7.47267 606.27 -62.3535 -53.7652 -64.4695 -1159.92 GPRESSAVG: 3394600 555.938 8.42093 -54.9745 -0.450599 594.046 -64.5431 -47.3936 -63.3214 -1156.99 ENERGY: 3394600 6429.8532 12184.9393 4959.5051 252.7797 -113014.0864 893.5433 2.4379 0.0000 35118.8775 -53172.1504 307.6898 -88291.0279 -52992.4635 309.3534 -12539.5660 -268.8157 456258.2353 -1.7030 -2.3368 SMD 3394700 -14.2683 -3.43396 -28.2199 0 0 -121.271 PRESSURE: 3394700 -11657.5 -206.729 -303.132 -206.729 -11879.5 -12.5569 -305.193 -27.6732 -13299.3 GPRESSURE: 3394700 524.542 -182.21 -103.34 -181.225 496.11 5.71516 -183.568 76.55 -1208.05 PRESSAVG: 3394700 542.652 -68.4686 -72.6758 -68.4686 481.453 14.7508 -72.5953 2.31527 -993.298 GPRESSAVG: 3394700 543.368 -77.0525 -75.6687 -65.3236 501.251 15.2018 -81.4203 0.0392108 -1003.91 ENERGY: 3394700 6510.3145 12230.9271 4923.0082 227.8336 -113010.8344 862.6378 2.3038 0.0000 35201.4577 -53052.3517 308.4133 -88253.8094 -52868.7663 309.1454 -12278.7577 -62.4666 455748.2354 10.2689 13.5709 SMD 3394800 -14.2162 -2.97894 -28.2246 0 0 -120.007 PRESSURE: 3394800 -11334.7 -39.2497 44.6426 -39.2497 -11689.1 287.212 41.3355 266.345 -13095.4 GPRESSURE: 3394800 968.604 -59.1813 130.41 115.289 678.351 225.253 46.0829 365.011 -884.464 PRESSAVG: 3394800 593.012 -81.3147 -75.2152 -81.3147 398.864 2.8546 -77.6347 -15.7265 -1038.15 GPRESSAVG: 3394800 578.971 -86.6141 -68.7546 -76.7319 392.209 4.64054 -82.5103 -15.8178 -1038.62 ENERGY: 3394800 6379.9287 12260.1284 4955.9353 257.3494 -113252.6934 1199.9514 3.1292 0.0000 35139.9728 -53056.2983 307.8746 -88196.2711 -52873.7970 309.2042 -12039.7583 254.1637 454776.8957 -15.4235 -22.4800 SMD 3394900 -13.95 -3.21867 -28.2983 0 0 -94.7495 PRESSURE: 3394900 -11241.7 -26.9955 -253.363 -26.9955 -11865.9 372.505 -258.472 352.872 -13323.9 GPRESSURE: 3394900 615.218 70.5828 -287.525 144.926 354.899 350.772 -218.263 196.464 -1371.48 PRESSAVG: 3394900 561.141 -81.5682 23.8123 -81.5682 416.72 28.346 19.0257 6.21119 -1059.22 GPRESSAVG: 3394900 559.943 -84.2997 20.6713 -91.4171 401.638 29.4488 24.4289 6.30373 -1048.66 ENERGY: 3394900 6405.4106 12208.2969 4968.3260 241.2076 -112961.4045 871.6775 3.5355 0.0000 35225.3972 -53037.5533 308.6230 -88262.9504 -52845.8518 308.9778 -12143.8486 -133.7864 456160.5873 -27.1180 -29.0270 SMD 3395000 -14.0204 -2.75844 -28.4548 0 0 -40.7266 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3395000 -11388.4 22.9278 -28.1802 22.9278 -11555.1 23.5355 -23.4617 20.6011 -12671.3 GPRESSURE: 3395000 511.33 -95.9548 -157.303 -2.50578 348.308 16.5224 -242.083 -7.01155 -1015.04 PRESSAVG: 3395000 614.819 -32.1764 -52.8417 -32.1764 376.77 47.1161 -53.8289 33.9055 -1031.04 GPRESSAVG: 3395000 624.895 -17.4032 -48.7335 -39.7654 384.454 43.0084 -59.1441 33.8457 -1036.85 TIMING: 3395000 CPU: 49014.3, 0.0230125/step Wall: 49014.3, 0.0230125/step, 24.7001 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3395000 6482.7334 12086.7537 4949.4389 265.4469 -113162.0221 1111.2603 3.8704 0.0000 35224.8927 -53037.6257 308.6186 -88262.5184 -52847.4598 308.7017 -11871.5878 -51.8007 455526.6501 -13.1492 -9.1659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3395000 WRITING COORDINATES TO DCD FILE AT STEP 3395000 WRITING COORDINATES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART VELOCITIES SMD 3395100 -14.0991 -3.32519 -28.6062 0 -0 11.5276 PRESSURE: 3395100 -11118 556.016 -357.203 556.016 -11995.9 143.791 -350.842 138.213 -13548.8 GPRESSURE: 3395100 559.758 401.255 -340.887 341.4 -72.3087 267.673 -310.452 248.927 -1565.51 PRESSAVG: 3395100 653.103 116.321 -96.3856 116.321 374.64 29.0727 -91.4223 21.7568 -1089.15 GPRESSAVG: 3395100 660.041 108.867 -104.013 118.878 379.055 34.2505 -75.8363 25.6224 -1090.03 ENERGY: 3395100 6471.7267 12158.9803 4990.0357 231.1191 -113180.5250 1035.9707 5.1378 0.0000 35143.9822 -53143.5725 307.9097 -88287.5547 -52955.1769 308.9677 -12220.9100 -359.3539 456255.2698 -20.4681 -16.9774 SMD 3395200 -14.0023 -4.12555 -28.0789 0 0 -172.001 PRESSURE: 3395200 -11528.3 249.755 -109.99 249.755 -11815.2 -196.836 -99.6698 -198.219 -13233.1 GPRESSURE: 3395200 692.416 88.204 -10.1158 128.185 399.079 -240.213 -120.329 -58.5643 -1300.95 PRESSAVG: 3395200 708.853 115.329 -130.7 115.329 408.442 33.7658 -120.532 30.8974 -1031.09 GPRESSAVG: 3395200 710.605 118.773 -122.258 112.839 403.667 31.4435 -124.014 23.1729 -1024.5 ENERGY: 3395200 6582.1552 12151.8779 4958.9899 258.2632 -113475.2421 1209.7635 2.3496 0.0000 35079.9194 -53231.9234 307.3484 -88311.8428 -53046.8795 308.4087 -12192.2037 -69.8192 456708.6598 28.7347 29.9228 LDB: ============= START OF LOAD BALANCING ============== 49026.6 LDB: ============== END OF LOAD BALANCING =============== 49026.6 SMD 3395300 -13.9605 -3.71089 -28.0984 0 0 -165.582 PRESSURE: 3395300 -11311.7 104.223 -323.475 104.223 -11811.9 -122.968 -319.823 -126.746 -13154.8 GPRESSURE: 3395300 876.285 230.119 -59.4954 184.1 384.981 -189.573 -201.182 -31.1367 -1045.95 PRESSAVG: 3395300 637.695 54.0652 -147.172 54.0652 379.549 -12.6966 -139.399 -17.1613 -1035.61 GPRESSAVG: 3395300 633.01 45.6168 -152.195 58.1169 386.113 -17.3076 -137.14 -6.37965 -1034.4 ENERGY: 3395300 6414.3128 12177.8943 4932.8096 239.4013 -113293.7081 1155.0616 1.9505 0.0000 35168.5043 -53203.7738 308.1246 -88372.2780 -53015.2201 308.4722 -12092.7724 71.7705 456405.3945 -6.1226 -5.0938 LDB: ============= START OF LOAD BALANCING ============== 49028.9 LDB: TIME 49028.9 LOAD: AVG 1.50521 MAX 1.54271 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2246 LDB: TIME 49028.9 LOAD: AVG 1.50521 MAX 1.54271 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2246 LDB: ============== END OF LOAD BALANCING =============== 49028.9 SMD 3395400 -14.064 -2.9076 -28.3956 0 0 -62.6801 PRESSURE: 3395400 -12215.9 -89.0307 -343.972 -89.0307 -11865.7 -295.511 -348.85 -305.802 -13603 GPRESSURE: 3395400 235.51 -43.5753 -276.959 82.3099 406.521 -275.941 -283.613 -309.115 -1523.12 PRESSAVG: 3395400 617.446 41.2229 -169.193 41.2229 402.093 55.5125 -170.682 45.6908 -1031.27 GPRESSAVG: 3395400 620.558 48.4289 -182.952 52.5827 400.59 61.7969 -177.513 43.2586 -1029.84 ENERGY: 3395400 6494.8388 12190.2914 4941.4038 236.9593 -113450.5558 1144.1097 1.8109 0.0000 35125.3758 -53315.7662 307.7467 -88441.1420 -53125.4875 308.7012 -12561.5455 -293.6962 456337.8233 -3.9108 -2.8969 SMD 3395500 -13.8662 -2.99498 -28.3275 0 0 -86.6858 PRESSURE: 3395500 -12278.2 110.294 45.7029 110.294 -12282.8 -32.5254 41.672 -39.7739 -13129.8 GPRESSURE: 3395500 69.6928 105.262 -133.71 95.4613 137.066 -21.078 -103.381 -32.0666 -1165.03 PRESSAVG: 3395500 676.292 65.0594 -111.596 65.0594 424.344 10.4047 -116.462 1.21113 -1056.8 GPRESSAVG: 3395500 672.95 63.9122 -108.846 59.2494 419.98 16.8454 -125.009 3.00641 -1062.24 ENERGY: 3395500 6472.9673 12136.8401 4900.5203 241.7742 -113339.7334 1155.7593 2.9025 0.0000 35017.3319 -53411.6378 306.8001 -88428.9697 -53226.6387 308.5061 -12563.5809 -319.4237 456796.7609 14.6111 10.2307 SMD 3395600 -13.8216 -3.12504 -28.3468 0 0 -80.3142 PRESSURE: 3395600 -11274.2 144.551 -345.699 144.551 -11757.3 182.211 -357.133 163.217 -12422 GPRESSURE: 3395600 962.332 86.5475 -456.542 57.3032 630.568 112.389 -414.048 8.06129 -439.307 PRESSAVG: 3395600 630.978 115.362 -161.298 115.362 416.582 6.56144 -168.96 -5.03731 -1025.27 GPRESSAVG: 3395600 618.271 117.096 -156.279 95.8742 415.529 -3.52666 -160.444 -2.4418 -1024.74 ENERGY: 3395600 6465.8408 12061.6121 4970.8332 243.9915 -113544.0970 1283.3148 3.8296 0.0000 35141.0704 -53373.6046 307.8842 -88514.6750 -53188.6486 308.6016 -11817.8415 384.5312 455748.8723 7.4306 3.0188 SMD 3395700 -14.2606 -3.20286 -28.375 0 0 -70.8735 PRESSURE: 3395700 -11151.3 51.1187 -117.796 51.1187 -12036.5 42.251 -129.545 25.9682 -13268.5 GPRESSURE: 3395700 591.462 84.271 -72.7459 120.272 372.568 -246.872 -108.994 -14.7835 -1191.19 PRESSAVG: 3395700 617.869 89.1554 -215.095 89.1554 363.971 78.4063 -226.866 63.1303 -1025.17 GPRESSAVG: 3395700 617.875 94.4661 -209.25 95.1553 358.898 80.7763 -231.527 63.6679 -1022.59 ENERGY: 3395700 6323.7931 12212.2842 4953.4180 237.2380 -113109.8457 1016.3551 4.3076 0.0000 35012.0469 -53350.4028 306.7538 -88362.4496 -53160.9406 307.9419 -12152.0949 -75.7185 456391.0711 -14.4445 -15.2730 SMD 3395800 -14.4903 -3.1597 -28.4079 0 0 -59.8009 PRESSURE: 3395800 -11100.4 469.951 -335.131 469.951 -11921.2 33.6075 -339.381 25.5412 -13321.7 GPRESSURE: 3395800 689.034 301.029 -167.218 370.754 125.787 -101.685 -228.116 -29.6171 -1186.98 PRESSAVG: 3395800 658.058 111.602 -166.552 111.602 359.455 65.9886 -173.875 54.7325 -1068.38 GPRESSAVG: 3395800 674.263 100.255 -168.843 115.055 364.265 50.9254 -168.217 63.2368 -1075.48 ENERGY: 3395800 6390.7212 12181.7147 4992.2483 240.3505 -113179.8992 1040.8261 1.8133 0.0000 35013.4700 -53318.7550 306.7662 -88332.2251 -53134.8066 307.4032 -12114.4507 -124.0514 456326.6263 -16.9555 -12.3187 SMD 3395900 -14.3573 -3.2049 -28.3594 0 0 -76.9987 PRESSURE: 3395900 -11045.3 278.761 -81.027 278.761 -11836.6 -78.2066 -89.6141 -84.9007 -13043.3 GPRESSURE: 3395900 776.214 106.318 25.0306 63.8001 426.973 -88.8348 41.95 -207.082 -800.708 PRESSAVG: 3395900 694.184 154.826 -162.842 154.826 342.663 4.21521 -168.143 -3.91591 -1066.41 GPRESSAVG: 3395900 680.576 159.136 -162.016 157.041 346.921 18.145 -167.212 -6.63105 -1061.35 ENERGY: 3395900 6385.5838 12072.1535 4955.2418 249.8045 -113549.8204 1387.6351 1.9156 0.0000 34996.7779 -53500.7083 306.6200 -88497.4862 -53316.2322 307.7013 -11975.0584 134.1595 455882.5093 -9.8540 -11.2856 SMD 3396000 -14.1743 -3.0632 -28.2756 0 0 -106.427 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3396000 -11678 -8.20513 -267.422 -8.20513 -11541.4 -106.012 -272.438 -123.358 -13201.1 GPRESSURE: 3396000 640.565 -154.405 -117.668 -262.351 549.287 -134.642 1.6 -297.838 -901.102 PRESSAVG: 3396000 737.254 216.437 -118.37 216.437 346.631 82.1039 -125.24 68.7599 -1134.1 GPRESSAVG: 3396000 745.583 218.446 -115.373 219.073 335.826 77.641 -126.912 61.5296 -1134.88 TIMING: 3396000 CPU: 49037.4, 0.0230669/step Wall: 49037.4, 0.0230669/step, 24.7521 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3396000 6352.7077 12082.7700 4978.9661 237.7880 -113418.5186 1104.2810 2.0404 0.0000 35123.6531 -53536.3125 307.7316 -88659.9656 -53351.6488 307.6873 -12140.1419 96.2502 455031.1258 -16.7382 -17.8242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3396000 WRITING COORDINATES TO DCD FILE AT STEP 3396000 WRITING COORDINATES TO RESTART FILE AT STEP 3396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3396000 FINISHED WRITING RESTART VELOCITIES SMD 3396100 -14.3363 -2.88372 -27.9382 0 0 -224.013 PRESSURE: 3396100 -11399.6 115.454 -282.824 115.454 -12040.5 246.145 -284.76 230.035 -13419.5 GPRESSURE: 3396100 726.165 54.7236 -180.611 28.3296 34.244 389.837 -370.569 228.058 -1191.58 PRESSAVG: 3396100 698.457 141.271 0.244336 141.271 344.142 -51.9476 -5.40776 -65.6508 -900.505 GPRESSAVG: 3396100 699.936 133.138 -1.51464 135.273 346.017 -41.3496 -6.17334 -72.2078 -902.401 ENERGY: 3396100 6359.9354 12196.2371 5036.9316 232.6815 -113434.4885 1101.0790 2.5496 0.0000 34986.6539 -53518.4204 306.5313 -88505.0743 -53333.4063 308.0030 -12286.5335 -143.7242 454944.5367 47.3646 47.8505 SMD 3396200 -14.403 -3.0834 -27.979 0 0 -210.168 PRESSURE: 3396200 -11998.7 261.243 -86.4856 261.243 -12156.1 -19.8323 -83.7063 -28.8944 -13443.3 GPRESSURE: 3396200 215.499 245.882 -57.116 224.347 -159.328 27.4521 -69.0098 126.448 -1468.62 PRESSAVG: 3396200 625.192 17.8785 -35.5063 17.8785 402.897 101.113 -32.5423 84.6476 -1004.83 GPRESSAVG: 3396200 619.659 25.8108 -42.4948 14.2696 413.186 97.993 -28.7342 82.9766 -1004.8 ENERGY: 3396200 6305.1642 12288.7627 4933.2797 240.9985 -113149.1840 872.6626 1.5199 0.0000 34969.1779 -53537.6185 306.3782 -88506.7964 -53361.3866 307.7166 -12532.7065 -470.8175 455768.8015 7.7542 9.3490 SMD 3396300 -14.2047 -3.2068 -27.9288 0 0 -227.967 PRESSURE: 3396300 -11322.9 -453.583 -156.385 -453.583 -11760.2 -190.055 -148.05 -210.027 -13102.1 GPRESSURE: 3396300 856.52 17.2781 -32.8122 -110.357 406.17 -101.463 -79.5002 -191.737 -966.353 PRESSAVG: 3396300 665.9 21.058 -141.064 21.058 274.015 7.01366 -134.457 -6.09664 -1063.22 GPRESSAVG: 3396300 661.928 27.7377 -142.416 38.4215 272.067 -3.3323 -135.668 -0.409989 -1061.67 ENERGY: 3396300 6376.1926 12199.7845 5019.0186 247.6378 -113378.5086 1021.3345 1.6358 0.0000 34989.4030 -53523.5017 306.5554 -88512.9047 -53334.8675 307.1654 -12061.7421 98.7791 454989.2530 -41.1022 -42.5567 SMD 3396400 -14.1137 -3.27237 -28.0007 0 0 -203.316 PRESSURE: 3396400 -11224 -114.329 121.641 -114.329 -11586.3 269.351 118.665 255.619 -13132.7 GPRESSURE: 3396400 1012.07 -18.4911 130.453 -1.98602 576.391 172.794 139.381 75.201 -1069.96 PRESSAVG: 3396400 721.814 24.4918 -35.203 24.4918 384.861 75.1378 -35.0566 57.5082 -1015.88 GPRESSAVG: 3396400 738.518 18.4966 -27.6041 18.4014 377.79 74.6352 -28.1426 55.2613 -1018.39 ENERGY: 3396400 6314.9916 12125.7720 5031.4367 245.6282 -113564.6275 1215.9351 1.8374 0.0000 35149.1850 -53479.8413 307.9553 -88629.0264 -53295.1890 307.6885 -11980.9716 172.8318 454535.4588 30.2644 32.6406 SMD 3396500 -13.943 -3.35047 -28.3437 0 0 -84.5289 PRESSURE: 3396500 -10681.8 -271.587 -232.065 -271.587 -11850.7 -19.5027 -230.015 -30.9746 -13453.8 GPRESSURE: 3396500 1321.95 -90.1408 -257.852 -179.152 411.418 -86.1429 -240.117 193.974 -1134.08 PRESSAVG: 3396500 811.582 43.2624 9.68501 43.2624 366.83 57.8607 5.74745 43.032 -1278.34 GPRESSAVG: 3396500 806.14 34.6092 2.74584 40.7155 374.452 52.6592 2.04049 42.6473 -1273.2 ENERGY: 3396500 6343.5582 12204.7010 4994.0772 236.8384 -113463.4524 1262.5725 2.3625 0.0000 35063.0267 -53356.3158 307.2004 -88419.3425 -53178.2500 308.4527 -11995.4284 199.7651 454518.0806 -33.3108 -30.8686 SMD 3396600 -13.8053 -3.25592 -28.3381 0 0 -86.8074 PRESSURE: 3396600 -11453.8 -215.323 -288.424 -215.323 -12165.2 -79.5624 -286.927 -89.686 -13876.7 GPRESSURE: 3396600 672.098 -224.728 -163.68 -146.105 388.224 -34.7847 -190.715 -42.2865 -1672.38 PRESSAVG: 3396600 733.328 7.094 -94.4562 7.094 379.957 -33.6768 -92.1632 -43.9373 -1147.59 GPRESSAVG: 3396600 728.828 12.5488 -85.4128 12.7013 377.782 -30.2437 -94.6161 -39.4082 -1151.08 ENERGY: 3396600 6421.2825 12175.9840 4939.4549 242.7728 -113511.6008 1193.8607 1.6527 0.0000 35158.5492 -53378.0440 308.0373 -88536.5932 -53197.1940 307.7284 -12498.5793 -204.0196 455768.2350 -11.4338 -14.8220 SMD 3396700 -13.804 -3.51894 -28.1915 0 0 -138.077 PRESSURE: 3396700 -11634.5 -124.742 -45.4916 -124.742 -12188.2 398.924 -49.7585 381.651 -13861.5 GPRESSURE: 3396700 463.759 -144.762 106.082 98.3837 160.884 88.0542 -20.5181 85.7743 -1579.49 PRESSAVG: 3396700 749.132 31.3625 -96.2138 31.3625 473.045 48.9664 -99.6248 34.1314 -1195 GPRESSAVG: 3396700 748.613 39.7196 -100.562 16.854 474.697 49.7194 -99.9306 35.0812 -1191.92 ENERGY: 3396700 6333.7162 12146.7837 4988.1763 240.5647 -113411.4262 1217.9022 1.2029 0.0000 35161.3961 -53321.6841 308.0623 -88483.0802 -53129.9399 308.4246 -12561.4229 -318.2834 456286.9545 9.0576 10.4646 SMD 3396800 -13.5194 -3.79704 -28.334 0 0 -88.9458 PRESSURE: 3396800 -10918.8 -233.499 -119.246 -233.499 -11709.8 499.637 -125.911 484.699 -13337 GPRESSURE: 3396800 960.583 -99.7853 -36.1211 71.922 328.084 269.159 -6.47148 116.263 -1158.01 PRESSAVG: 3396800 703.425 -136.652 -61.3653 -136.652 429.396 117.247 -67.5099 101.121 -1212.97 GPRESSAVG: 3396800 700.394 -145.215 -60.3411 -122.177 430.017 121.985 -71.56 105.752 -1212.59 ENERGY: 3396800 6308.6558 12180.0377 4929.6832 242.8141 -113464.5942 1151.6353 0.8997 0.0000 35278.7751 -53372.0933 309.0907 -88650.8684 -53187.3000 307.9645 -11988.5256 43.5530 456332.8031 -26.7164 -27.3931 SMD 3396900 -13.1387 -3.77104 -27.9023 0 0 -239.263 PRESSURE: 3396900 -11717.8 -233.55 -132.528 -233.55 -11960.4 400.596 -142.64 381.388 -13320 GPRESSURE: 3396900 225.037 -37.8001 -43.0269 -140.69 113.974 268.245 -53.194 280.85 -1327.13 PRESSAVG: 3396900 688.627 -87.0879 -62.3465 -87.0879 470.353 120.954 -72.1659 100.487 -1147.49 GPRESSAVG: 3396900 691.172 -85.8811 -60.8264 -94.274 467.206 119.847 -65.1183 96.8868 -1153.46 ENERGY: 3396900 6359.6498 12136.6035 4954.3888 237.8581 -113111.9723 1059.5774 2.1504 0.0000 34990.6929 -53371.0515 306.5667 -88361.7444 -53190.8027 308.1608 -12332.7011 -329.3739 456438.3230 3.8317 1.6398 SMD 3397000 -13.4258 -3.34629 -28.3415 0 0 -87.0063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3397000 -11506.8 112.847 97.2833 112.847 -11530.3 -400.743 86.6516 -417.216 -13236.2 GPRESSURE: 3397000 550.191 -59.8355 99.3393 -32.9496 594.44 -80.8761 233.932 -8.30501 -1260.87 PRESSAVG: 3397000 470.073 -55.6197 -2.12324 -55.6197 509.809 14.9302 -11.9036 -0.30778 -1057.86 GPRESSAVG: 3397000 476.606 -61.3141 -6.20935 -51.1178 511.269 23.5459 -17.2549 0.938793 -1060.23 TIMING: 3397000 CPU: 49060.5, 0.023106/step Wall: 49060.5, 0.023106/step, 24.7876 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3397000 6297.2986 12276.5089 4989.0391 245.8430 -113530.7181 1156.4135 2.4743 0.0000 35205.3453 -53357.7955 308.4473 -88563.1408 -53175.0451 308.0823 -12091.1149 -38.7476 455677.4145 -25.9935 -24.1184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3397000 WRITING COORDINATES TO DCD FILE AT STEP 3397000 WRITING COORDINATES TO RESTART FILE AT STEP 3397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3397000 FINISHED WRITING RESTART VELOCITIES SMD 3397100 -13.0877 -3.57004 -28.426 0 0 -58.0008 PRESSURE: 3397100 -11435.1 208.324 189.245 208.324 -12203.9 -459.257 181.444 -482.848 -13138.3 GPRESSURE: 3397100 818.162 157.348 182.071 196.97 172.554 -256.829 283.874 -255.889 -1115.86 PRESSAVG: 3397100 614.407 30.8828 148.85 30.8828 453.724 -2.07685 140.717 -19.4534 -1159.28 GPRESSAVG: 3397100 615.839 40.1187 149.851 33.8154 454.232 -10.3744 151.878 -14.3537 -1152.07 ENERGY: 3397100 6330.4258 12082.1899 4977.2220 235.6186 -113593.8399 1341.9891 3.2529 0.0000 35302.5332 -53320.6084 309.2988 -88623.1415 -53131.0939 308.9667 -12259.1141 -41.7164 455303.2118 -30.3824 -27.3341 SMD 3397200 -13.2538 -3.49288 -28.7025 0 -0 37.7002 PRESSURE: 3397200 -12095 -111.717 320.162 -111.717 -12617.5 -129.481 314.625 -144.161 -13966 GPRESSURE: 3397200 241.058 168.855 123.987 86.1931 -383.264 -185.817 332.424 -106.137 -1622.19 PRESSAVG: 3397200 744.344 7.28149 136.572 7.28149 380.972 -114.749 127.792 -133.921 -1106.48 GPRESSAVG: 3397200 742.102 12.0166 129.35 0.344176 387.375 -110.384 118.465 -145.222 -1110.09 ENERGY: 3397200 6450.0931 12252.3688 4970.7611 261.0104 -113329.1026 981.6329 2.3242 0.0000 35139.7805 -53271.1317 307.8729 -88410.9122 -53088.2614 309.6099 -12892.8228 -588.1308 456338.1694 6.2789 6.4631 SMD 3397300 -13.8631 -2.97496 -28.5989 0 -0 1.35624 PRESSURE: 3397300 -11265 -264.702 128.601 -264.702 -11497.2 -494.662 128.404 -512.789 -12624.2 GPRESSURE: 3397300 1241.92 -83.1761 -56.237 -203.43 1021.86 -192.704 -33.9711 -299.027 -314.079 PRESSAVG: 3397300 645.495 -89.6133 -4.52247 -89.6133 431.031 -62.6618 -9.23942 -82.9902 -1096.14 GPRESSAVG: 3397300 642.403 -92.1286 1.66576 -79.5266 430.85 -59.0493 -8.7531 -83.0121 -1093.66 ENERGY: 3397300 6405.6999 12157.7391 4939.8211 246.1785 -113669.7278 1542.4986 1.8993 0.0000 35072.1426 -53303.7488 307.2803 -88375.8914 -53123.4997 308.1229 -11795.4489 649.8996 455486.5516 -6.5378 -6.8040 SMD 3397400 -14.0734 -2.46719 -28.3311 0 0 -92.0228 PRESSURE: 3397400 -11549.5 -144.885 382.392 -144.885 -12433.3 -244.668 399.852 -291.173 -12880.5 GPRESSURE: 3397400 805.578 -14.7074 312.116 -148.915 296.69 -17.2633 155.993 -17.8532 -718.664 PRESSAVG: 3397400 665.394 -112.48 14.2869 -112.48 316.338 -92.4844 18.2752 -117.259 -995.872 GPRESSAVG: 3397400 657.104 -103.775 7.66981 -120.067 313.427 -99.4191 17.6608 -115.783 -994.984 ENERGY: 3397400 6372.5200 12152.7177 4951.1578 242.5555 -113539.9699 1299.2299 1.5958 0.0000 35216.4206 -53303.7727 308.5444 -88520.1933 -53118.6908 308.1915 -12287.7555 127.8682 454738.5242 -4.7131 -8.1512 SMD 3397500 -14.2354 -2.97727 -28.1164 0 0 -166.943 PRESSURE: 3397500 -11871.7 -14.7536 56.6873 -14.7536 -11874.7 -125.291 58.8321 -133.907 -13035.9 GPRESSURE: 3397500 271.963 57.9188 95.0948 75.39 547.25 -233.154 -118.942 12.2826 -1171.6 PRESSAVG: 3397500 648.865 -52.4464 97.1892 -52.4464 365.892 -3.41791 99.4686 -16.9444 -1040.21 GPRESSAVG: 3397500 656.59 -63.8011 102.946 -47.7498 366.501 -8.54333 98.3227 -11.7008 -1048.56 ENERGY: 3397500 6461.0922 12177.4473 4903.4382 251.0943 -113450.4352 1257.4671 1.0287 0.0000 35062.2267 -53336.6407 307.1934 -88398.8674 -53143.5877 307.8907 -12260.7713 -117.4639 455219.3454 -8.4844 -8.4887 SMD 3397600 -14.2809 -3.11181 -28.365 0 0 -80.9467 PRESSURE: 3397600 -11495.8 -399.405 -167.704 -399.405 -12759.5 417.76 -162.209 399.085 -13386.7 GPRESSURE: 3397600 393.43 -169.688 -194.205 -27.2857 -162.093 157.074 -31.0237 191.241 -1293.14 PRESSAVG: 3397600 752.942 -59.6551 56.8451 -59.6551 361.883 52.9998 57.8444 36.8645 -1048.31 GPRESSAVG: 3397600 752.381 -58.8638 59.0873 -53.13 353.841 51.525 66.779 31.1034 -1042.55 ENERGY: 3397600 6394.9987 12172.2752 4922.9452 246.4413 -113349.8639 1068.8061 1.8938 0.0000 35192.6508 -53349.8528 308.3361 -88542.5037 -53158.3869 308.9029 -12547.3199 -353.9352 455389.5709 22.1707 21.2245 SMD 3397700 -14.219 -2.79811 -28.3853 0 0 -74.2511 PRESSURE: 3397700 -11087.3 -295.717 9.51422 -295.717 -12015.7 290.749 14.756 277.698 -13037.6 GPRESSURE: 3397700 989.96 -119.753 56.2009 -59.2196 405.002 162.476 119.228 186.551 -900.621 PRESSAVG: 3397700 779.386 -103.163 110.736 -103.163 313.097 144.72 117.106 128.678 -1103.44 GPRESSAVG: 3397700 781.336 -96.7878 105.677 -110.857 318.868 152.607 110.804 125.165 -1103.35 ENERGY: 3397700 6329.8782 12134.4108 5012.3812 252.5075 -113579.5817 1300.9477 1.1873 0.0000 35195.1671 -53353.1019 308.3582 -88548.2691 -53169.6087 308.6319 -12046.8381 164.7803 454933.5926 -3.6536 -1.0499 SMD 3397800 -14.653 -2.97721 -28.5385 0 0 -21.3555 PRESSURE: 3397800 -11598.2 -267.303 -214.912 -267.303 -12162.7 601.917 -211.964 592.574 -13548.1 GPRESSURE: 3397800 516.298 46.1574 -276.635 -117.469 297.696 426.255 -161.287 388.794 -1383.48 PRESSAVG: 3397800 787.26 -149.936 42.7677 -149.936 354.676 153.179 50.5172 136.008 -1109.51 GPRESSAVG: 3397800 785.442 -150.665 43.2625 -146.197 362.641 149.474 40.6198 134.662 -1112.55 ENERGY: 3397800 6446.3762 12237.6729 4970.2108 249.2949 -113604.6806 1266.6893 1.7926 0.0000 35071.9571 -53360.6869 307.2787 -88432.6441 -53173.5429 308.5431 -12436.3375 -189.8276 454366.0560 10.8083 11.8432 SMD 3397900 -14.1581 -3.15167 -28.5596 0 0 -14.3873 PRESSURE: 3397900 -11277.6 119.847 -132.61 119.847 -12065.7 -95.4477 -130.791 -119.56 -13419 GPRESSURE: 3397900 917.569 -14.1978 -255.955 22.1995 447.058 -147.132 49.191 -147.819 -1124.44 PRESSAVG: 3397900 797.735 -50.7282 -43.4949 -50.7282 374.451 52.6623 -39.3483 35.1959 -1167.52 GPRESSAVG: 3397900 803.329 -46.9498 -26.1711 -56.9426 372.659 54.2071 -27.8641 36.3265 -1167.21 ENERGY: 3397900 6320.1006 12336.8093 4943.6010 246.7585 -113547.6143 1132.4134 2.5906 0.0000 35193.3199 -53372.0211 308.3420 -88565.3410 -53183.1796 308.2338 -12254.1159 80.0622 454491.1232 1.5556 2.9248 SMD 3398000 -14.1097 -3.08799 -28.5001 0 0 -35.4084 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3398000 -11465.9 -151.011 298.115 -151.011 -12264 530.007 301.499 497.568 -12908.3 GPRESSURE: 3398000 711.73 -227.283 219.507 -98.451 390.156 257.024 224.282 191.001 -928.997 PRESSAVG: 3398000 755.143 80.5122 70.77 80.5122 261.869 21.1587 73.8236 -6.06734 -1034.46 GPRESSAVG: 3398000 751.421 63.4802 54.9174 81.8417 252.799 30.2444 72.5563 -5.53984 -1036.18 TIMING: 3398000 CPU: 49083.5, 0.0230329/step Wall: 49083.5, 0.0230329/step, 24.7028 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3398000 6358.6136 12260.5013 4953.2038 268.3412 -113599.2736 1236.2776 3.8288 0.0000 35198.2217 -53320.2856 308.3849 -88518.5073 -53131.1530 307.5925 -12212.7432 57.6300 454787.6253 -5.8146 -10.6545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3398000 WRITING COORDINATES TO DCD FILE AT STEP 3398000 WRITING COORDINATES TO RESTART FILE AT STEP 3398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3398000 FINISHED WRITING RESTART VELOCITIES SMD 3398100 -14.3882 -3.18826 -28.4208 0 0 -63.3125 PRESSURE: 3398100 -11568 -73.4348 189.768 -73.4348 -12436.1 248.058 194.232 221.599 -13664.3 GPRESSURE: 3398100 816.675 -130.45 221.046 1.4781 43.2363 168.418 420.598 69.6131 -1498.99 PRESSAVG: 3398100 927.859 25.9421 136.085 25.9421 245.854 115 138.565 85.1431 -1150.9 GPRESSAVG: 3398100 924.905 36.4593 143.086 18.1523 255.478 112.539 135.904 89.4941 -1146.22 ENERGY: 3398100 6472.5469 12317.8312 4977.9388 233.0555 -113556.0590 1142.2454 3.8457 0.0000 35112.6913 -53295.9041 307.6356 -88408.5954 -53117.8939 308.7027 -12556.1500 -213.0255 453631.1680 7.6038 11.3882 SMD 3398200 -14.1074 -2.96153 -28.436 0 0 -58.3725 PRESSURE: 3398200 -11424.5 135.15 149.276 135.15 -11822.8 294.23 161.797 264.542 -12997 GPRESSURE: 3398200 1021.4 -18.3015 163.805 13.9833 578.106 62.7991 260.411 66.6037 -840.921 PRESSAVG: 3398200 757.412 8.09951 174.431 8.0995 396.905 57.5187 184.108 28.4966 -1151.02 GPRESSAVG: 3398200 761.565 8.21342 174.42 21.5423 385.672 58.1975 192.278 31.4222 -1152.01 ENERGY: 3398200 6391.0539 12387.5759 4971.6868 241.4802 -113436.1155 1040.9216 5.3869 0.0000 35122.0558 -53275.9543 307.7176 -88398.0101 -53101.0012 309.4661 -12081.4579 252.8605 453377.4138 1.0985 -1.5900 SMD 3398300 -14.1264 -2.9647 -28.24 0 0 -126.794 PRESSURE: 3398300 -11044.4 260.128 554.105 260.128 -11622.2 70.8671 560.368 36.5292 -13363.6 GPRESSURE: 3398300 943.173 10.4904 535.886 228.477 372.855 47.2782 451.091 118.234 -1112.32 PRESSAVG: 3398300 712.561 -16.7991 101.949 -16.7991 309.381 87.9493 111.59 58.7461 -1119.87 GPRESSAVG: 3398300 704.33 -27.7002 100.196 -14.7815 320.514 89.2793 107.497 50.1259 -1124.02 ENERGY: 3398300 6319.5860 12236.1892 4954.4655 262.1602 -113536.5706 1246.1420 4.5449 0.0000 35265.0959 -53248.3868 308.9708 -88513.4827 -53061.2714 308.2776 -12010.0430 67.9043 453867.7881 -32.6436 -33.0582 SMD 3398400 -14.2298 -3.26267 -28.2876 0 0 -110.618 PRESSURE: 3398400 -11431.7 -231.52 70.7243 -231.52 -11750 272.839 79.5776 250.321 -13179 GPRESSURE: 3398400 747.87 -190.132 52.2685 -269.268 323.597 90.3804 2.09376 140.613 -1096.63 PRESSAVG: 3398400 670.008 17.8502 90.6598 17.8502 422.305 135.133 97.3138 104.008 -1122.56 GPRESSAVG: 3398400 673.828 39.6903 86.8453 7.60244 418.492 129.431 97.845 116.99 -1121.92 ENERGY: 3398400 6405.0216 12108.6027 4989.0005 251.6287 -113588.1058 1234.5529 3.5573 0.0000 35302.7050 -53293.0371 309.3003 -88595.7421 -53106.9204 308.7848 -12120.2560 -8.3863 454076.4287 -10.0812 -9.8682 SMD 3398500 -14.1183 -3.50179 -28.0715 0 0 -186.046 PRESSURE: 3398500 -11740 -11.6304 145.995 -11.6304 -11916.8 -53.071 152.723 -74.9718 -13506.9 GPRESSURE: 3398500 415.749 133.432 183.385 -49.6464 164.854 -67.545 142.604 -33.9675 -1409.23 PRESSAVG: 3398500 651.273 -37.3837 144.451 -37.3837 457.113 -2.31043 152.444 -19.0798 -1125.01 GPRESSAVG: 3398500 651.822 -54.7732 146.617 -34.4216 461.815 4.21264 152.903 -25.7635 -1117.28 ENERGY: 3398500 6374.7296 12230.5035 4977.5156 246.8621 -113452.8229 1080.0189 3.4250 0.0000 35174.3821 -53365.3860 308.1761 -88539.7681 -53173.3029 308.5620 -12387.9349 -276.2108 454586.2215 -5.5423 -1.2148 SMD 3398600 -14.8734 -3.31675 -28.5592 0 0 -16.9555 PRESSURE: 3398600 -11318.7 56.9185 212.049 56.9185 -12090.4 33.3863 220.347 21.9699 -13161.6 GPRESSURE: 3398600 760.409 8.66452 165.698 52.9751 247.022 21.7947 67.1204 275.567 -970.774 PRESSAVG: 3398600 640.805 -6.17097 91.0884 -6.17097 447.834 111.554 97.8898 92.9354 -1192.86 GPRESSAVG: 3398600 647.989 -4.94545 92.0644 -7.3105 442.115 102.169 101.219 94.6587 -1193.93 ENERGY: 3398600 6324.0388 12130.8744 4978.9228 242.2832 -113795.0299 1388.8398 2.1936 0.0000 35360.1174 -53367.7599 309.8034 -88727.8773 -53178.3547 308.4289 -12190.2181 12.2192 454550.2730 -34.7389 -34.6082 SMD 3398700 -14.7212 -3.73681 -28.4671 0 0 -49.2828 PRESSURE: 3398700 -10942.5 -226.108 15.0835 -226.108 -12059.6 402.841 25.0006 394.891 -13176.2 GPRESSURE: 3398700 900.183 -225.644 -11.5403 -377.9 197.521 306.907 209.708 364.523 -873.172 PRESSAVG: 3398700 764.772 -45.7427 85.0852 -45.7427 511.505 142.969 96.6925 135.662 -1169.76 GPRESSAVG: 3398700 756.315 -49.6943 78.6178 -47.0587 509.867 148.304 86.0248 137.309 -1166.56 ENERGY: 3398700 6397.5168 12146.1873 4977.0011 234.0253 -113424.6085 1217.7984 2.3770 0.0000 35049.0199 -53400.6828 307.0777 -88449.7027 -53213.9074 308.0322 -12059.4254 74.8439 454559.3618 35.5046 33.2064 SMD 3398800 -14.9321 -2.79103 -28.6127 0 -0 0.929275 PRESSURE: 3398800 -10960.1 96.4945 -119.946 96.4945 -11701.7 581.94 -68.6918 507.031 -13158.5 GPRESSURE: 3398800 1268.57 -101.399 -165.709 -38.9439 694.46 497.607 -193.188 268.589 -740.303 PRESSAVG: 3398800 749.7 -61.4727 -55.0428 -61.4727 424.368 157.463 -44.8209 143.819 -1226.24 GPRESSAVG: 3398800 751.223 -52.3615 -47.2414 -76.174 432.559 156.497 -41.4048 133.643 -1226.97 ENERGY: 3398800 6406.0151 12215.1004 4922.2510 239.1657 -113808.4863 1494.4296 1.9274 0.0000 35149.0750 -53380.5222 307.9543 -88529.5972 -53188.2896 308.6679 -11940.1106 407.5757 453966.6873 -17.3923 -14.3977 SMD 3398900 -14.1973 -3.4803 -28.6159 0 -0 1.71836 PRESSURE: 3398900 -11823.8 136.222 529.37 136.222 -11847.5 57.1074 536.237 46.2853 -13699.5 GPRESSURE: 3398900 738.613 228.362 454.185 -7.82275 325.394 6.1349 328.699 -32.3518 -1293.57 PRESSAVG: 3398900 709.881 -62.3745 124.863 -62.3745 497.654 57.6297 150.338 21.6452 -1247.73 GPRESSAVG: 3398900 714.799 -71.8334 118.778 -48.3702 490.898 54.9804 151.177 27.3002 -1248.78 ENERGY: 3398900 6315.7252 12267.3004 4973.3629 232.9620 -113687.8545 1276.1051 1.3397 0.0000 35280.7005 -53340.3587 309.1076 -88621.0592 -53143.4883 308.3120 -12456.9289 -76.5208 454365.1348 -13.3983 -14.3616 SMD 3399000 -14.2394 -3.39035 -28.7834 0 -0 59.5593 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3399000 -11439.4 -24.0883 321.833 -24.0883 -11473.3 349.979 327.915 346.185 -13961.3 GPRESSURE: 3399000 1272.56 -98.7042 106.334 132.281 574.232 59.4785 189.207 111.613 -1588.9 PRESSAVG: 3399000 790.494 22.7479 192.398 22.7479 585.031 87.545 198.745 80.5938 -1299.73 GPRESSAVG: 3399000 790.373 19.199 194.672 21.578 581.642 85.1355 192.974 82.3257 -1304.98 TIMING: 3399000 CPU: 49106.6, 0.0230498/step Wall: 49106.6, 0.0230498/step, 24.7145 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3399000 6364.4602 12386.7655 5021.2910 228.0352 -114025.2171 1457.1413 0.9597 0.0000 35156.8897 -53409.6744 308.0228 -88566.5641 -53227.1654 308.6216 -12291.3711 85.9642 454145.1942 25.2662 22.3451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3399000 WRITING COORDINATES TO DCD FILE AT STEP 3399000 WRITING COORDINATES TO RESTART FILE AT STEP 3399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3399000 FINISHED WRITING RESTART VELOCITIES SMD 3399100 -14.5524 -2.96884 -28.6053 0 0 -2.67956 PRESSURE: 3399100 -11162 62.7151 24.2044 62.7151 -11665.4 -248.866 32.5604 -257.702 -13711.2 GPRESSURE: 3399100 1002.09 -30.6069 -67.6868 -81.2466 410.046 -203.499 119.738 -169.279 -1378.06 PRESSAVG: 3399100 831.496 13.5766 82.6909 13.5766 490.866 7.19469 92.5755 0.88202 -1341.1 GPRESSAVG: 3399100 826.833 17.4545 77.9734 14.5052 496.595 7.79232 91.6989 0.101726 -1338.94 ENERGY: 3399100 6318.7811 12110.7746 4979.2076 247.0050 -113238.6128 1099.9838 0.7617 0.0000 35028.5737 -53453.5254 306.8986 -88482.0991 -53265.5398 307.6166 -12179.5187 11.3609 455207.8163 -6.2457 -5.1722 SMD 3399200 -14.6071 -3.30381 -28.5704 0 0 -15.1499 PRESSURE: 3399200 -11834.4 105.137 82.9521 105.137 -11793.9 195.8 90.9246 179.059 -13893.5 GPRESSURE: 3399200 564.141 -18.7403 -60.5074 -45.0612 347.237 157.856 22.8075 -53.2371 -1532.91 PRESSAVG: 3399200 704.897 22.6807 38.7974 22.6807 386.775 27.4144 63.422 -13.4277 -1160.52 GPRESSAVG: 3399200 703.94 14.6732 43.4363 27.3289 390.573 33.3534 69.4335 -18.7743 -1160.7 ENERGY: 3399200 6460.7251 12270.8604 4926.4784 258.0839 -113481.9288 1195.5039 1.4398 0.0000 34963.0805 -53405.7568 306.3248 -88368.8373 -53213.6321 307.3049 -12507.2630 -207.1757 455417.2278 -22.9482 -22.0630 LDB: ============= START OF LOAD BALANCING ============== 49118.9 LDB: ============== END OF LOAD BALANCING =============== 49118.9 SMD 3399300 -15.1386 -3.1689 -29.2909 0 -0 234.799 PRESSURE: 3399300 -11208.7 -85.9996 -490.303 -85.9996 -11398.7 -8.70614 -448.243 -70.3564 -14378.1 GPRESSURE: 3399300 941.447 50.7593 -405.876 -8.34729 771.707 -53.5284 -380.183 109.35 -1724.38 PRESSAVG: 3399300 791.318 -44.8243 -15.8189 -44.8243 483.102 -40.9805 -3.18927 -66.9085 -1327.13 GPRESSAVG: 3399300 790.031 -31.2859 -28.4554 -51.3416 479.56 -47.9287 3.20832 -52.7647 -1324.5 ENERGY: 3399300 6420.5022 12268.0929 4972.9766 247.8136 -113643.9535 1161.2371 1.9676 0.0000 35152.3091 -53419.0545 307.9827 -88571.3636 -53235.3056 308.3510 -12328.4894 -3.7432 455451.2488 -17.5684 -18.3045 LDB: ============= START OF LOAD BALANCING ============== 49121.3 LDB: TIME 49121.3 LOAD: AVG 1.50884 MAX 1.55505 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22252 LDB: TIME 49121.3 LOAD: AVG 1.50884 MAX 1.55505 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22252 LDB: ============== END OF LOAD BALANCING =============== 49121.3 SMD 3399400 -14.5095 -3.28689 -28.961 0 -0 119.845 PRESSURE: 3399400 -11685.5 46.6868 -103.758 46.6868 -11312.3 218.911 -96.0771 205.866 -13425 GPRESSURE: 3399400 590.318 17.8224 -53.4223 27.6103 909.34 164.351 -9.60634 51.7534 -1192.34 PRESSAVG: 3399400 747.243 -21.2727 58.4558 -21.2727 500.672 50.4892 77.0618 22.9537 -1312.42 GPRESSAVG: 3399400 747.34 -23.8641 67.3611 -16.9719 506.73 52.3891 66.534 10.7342 -1318.49 ENERGY: 3399400 6458.5481 12161.1710 4970.8745 250.6926 -113402.9610 1232.0387 1.8716 0.0000 34940.5985 -53387.1660 306.1278 -88327.7645 -53208.6203 307.9009 -12140.9452 102.4387 454690.3980 -21.5001 -21.4738 SMD 3399500 -14.3301 -3.48145 -28.6081 0 0 -3.09759 PRESSURE: 3399500 -11581.5 198.585 204.877 198.585 -12188.4 92.4442 215.588 84.444 -13505.1 GPRESSURE: 3399500 617.733 36.4555 188.142 -107.539 107.786 -33.4978 112.221 -49.8628 -1440.39 PRESSAVG: 3399500 740.476 57.5783 105.118 57.5783 506.741 30.6168 113.409 17.7084 -1193.89 GPRESSAVG: 3399500 742.508 51.8402 104.749 59.501 502.176 19.8238 115.601 29.0273 -1197.04 ENERGY: 3399500 6474.3441 12050.8389 4989.7590 270.4239 -113195.8844 1007.2751 2.4064 0.0000 35077.1594 -53323.6776 307.3243 -88400.8370 -53142.1976 307.6803 -12424.9959 -238.2899 455324.1146 17.7770 15.8797 SMD 3399600 -14.1018 -3.4878 -28.5731 0 0 -15.5991 PRESSURE: 3399600 -11645.2 155.916 -40.6166 155.916 -12055.3 138.607 -31.3491 122.401 -13628.7 GPRESSURE: 3399600 600.225 138.116 -154.675 136.05 345.235 52.1826 -188.612 67.8252 -1289.01 PRESSAVG: 3399600 664.837 -10.7303 100.85 -10.7303 437.025 48.4427 111.376 36.9404 -1102.88 GPRESSAVG: 3399600 668.019 -1.25631 103.211 -18.6866 433.771 61.2205 110.403 29.4466 -1103.75 ENERGY: 3399600 6365.7456 12226.0608 5009.0543 239.3743 -113393.6632 1191.1262 1.5177 0.0000 35047.1766 -53313.6078 307.0616 -88360.7843 -53128.8635 308.2128 -12443.0541 -114.5174 455188.5413 -0.3404 -0.6532 SMD 3399700 -14.2808 -3.56849 -28.3635 0 0 -88.7604 PRESSURE: 3399700 -11526.7 -77.0127 270.161 -77.0127 -11417.8 326.51 274.337 316.691 -13167 GPRESSURE: 3399700 800.763 34.7778 212.517 -34.6021 1199 65.9272 185.314 199.609 -530.403 PRESSAVG: 3399700 658.326 47.9666 22.4692 47.9666 532.646 122.797 29.0022 107.716 -1202.51 GPRESSAVG: 3399700 650.258 44.956 19.4174 58.529 538.26 123.933 27.3727 104.942 -1198.42 ENERGY: 3399700 6446.3751 12094.8124 5014.3751 243.0265 -113701.1328 1521.4069 1.1031 0.0000 35096.3864 -53283.6475 307.4927 -88380.0338 -53098.2262 308.0124 -12037.1799 489.7869 454872.3685 -3.8470 -3.3020 SMD 3399800 -14.4426 -3.4004 -28.38 0 0 -83.389 PRESSURE: 3399800 -11501.7 81.6301 -118.392 81.6301 -11918.9 12.1174 -104.985 7.96976 -13453.3 GPRESSURE: 3399800 776.227 -52.4695 -298.812 61.4327 318.663 65.7105 20.6236 -30.3202 -1379.5 PRESSAVG: 3399800 646.987 -0.826873 8.31947 -0.826873 466.123 -7.92382 17.4914 -15.068 -1084.62 GPRESSAVG: 3399800 652.928 -3.34001 14.2467 -6.73538 452.331 -17.5012 22.6242 -16.7587 -1082.32 ENERGY: 3399800 6305.6878 12177.5592 4990.1597 239.4277 -113152.9404 1058.3880 1.6059 0.0000 35073.7380 -53306.3741 307.2943 -88380.1121 -53125.1731 307.5789 -12291.2730 -94.8686 455946.9235 9.4959 7.6452 SMD 3399900 -14.2714 -3.04998 -28.5275 0 0 -32.4846 PRESSURE: 3399900 -11096 -176.335 195.75 -176.335 -12424 -125.477 202.859 -126.594 -13410.8 GPRESSURE: 3399900 771.858 44.0837 204.71 -134.86 131.797 113.47 11.793 -87.6327 -1319.81 PRESSAVG: 3399900 780.289 -26.7536 69.8405 -26.7536 354.245 129.001 78.8734 126.256 -1140.14 GPRESSAVG: 3399900 777.813 -34.4739 74.624 -21.9298 370.491 132.433 73.8372 130.291 -1145.53 ENERGY: 3399900 6342.8929 12210.3020 4979.5838 237.9931 -113517.7058 1349.9677 0.8901 0.0000 35105.5874 -53290.4888 307.5733 -88396.0762 -53102.0801 307.9950 -12310.2504 -138.7185 455958.1871 -1.8683 0.9246 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3400000 -13.7192 -3.54553 -28.3601 0 0 -90.9927 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3400000 -11265.9 -431.309 -153.08 -431.309 -12206.2 -264.399 -146.88 -269.273 -13012.1 GPRESSURE: 3400000 551.771 -332.005 -27.69 -202.091 19.1987 25.1389 -109.768 -208.384 -1197.13 PRESSAVG: 3400000 718.839 -19.7268 27.0489 -19.7268 344.441 -36.9923 31.3275 -38.0738 -1131.02 GPRESSAVG: 3400000 722.006 -6.50655 31.3034 -20.8076 335.002 -36.1233 26.7375 -48.1269 -1131.86 TIMING: 3400000 CPU: 49129.8, 0.0232375/step Wall: 49129.8, 0.0232375/step, 24.9094 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400000 6328.1057 12153.3898 4993.2885 239.6148 -113318.1483 1090.2637 1.7922 0.0000 35212.0720 -53299.6215 308.5063 -88511.6935 -53112.0896 307.5002 -12161.3970 -208.7191 456485.7179 -22.5795 -24.9522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400000 WRITING COORDINATES TO DCD FILE AT STEP 3400000 WRITING COORDINATES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART VELOCITIES SMD 3400100 -13.4618 -3.40465 -28.8422 0 -0 76.1531 PRESSURE: 3400100 -11589.3 -233.324 67.2088 -233.324 -12094.2 -240.173 74.5136 -238.171 -12917.1 GPRESSURE: 3400100 583.191 -130.309 32.6506 -233.793 190.238 -73.915 27.5943 -146.86 -962.397 PRESSAVG: 3400100 755.123 17.7482 122.857 17.7482 270.489 -7.41999 130.484 -6.87428 -961.364 GPRESSAVG: 3400100 759.876 13.1539 104.043 19.3152 271.206 -0.990527 157.074 6.77114 -956.726 ENERGY: 3400100 6434.2852 12189.7051 4982.2309 235.7608 -113370.0301 1066.2247 2.1766 0.0000 35142.8804 -53316.7666 307.9001 -88459.6470 -53136.7300 307.4458 -12200.1913 -62.9893 455921.0418 21.4158 24.7852 SMD 3400200 -13.6602 -3.39502 -28.9239 0 -0 104.176 PRESSURE: 3400200 -11787.6 299.427 -128.932 299.427 -12235.1 419.599 -122.802 429.492 -13127.2 GPRESSURE: 3400200 506.512 176.401 -401.905 280.151 181.792 152.204 -294.267 41.053 -1019.19 PRESSAVG: 3400200 519.075 -11.5341 95.2046 -11.5341 454.198 80.8778 99.8421 87.2312 -991.943 GPRESSAVG: 3400200 521.492 -15.2996 104.145 -23.0915 448.312 73.0816 79.9608 80.4235 -983.635 ENERGY: 3400200 6354.3069 12235.5546 5009.0615 250.5196 -113333.4731 1091.8602 3.1577 0.0000 35121.9035 -53267.1092 307.7163 -88389.0127 -53083.2707 308.4437 -12383.3065 -110.2954 455697.8747 -6.2233 -4.6104 SMD 3400300 -13.9789 -3.27589 -29.0865 0 -0 160.315 PRESSURE: 3400300 -11744.8 97.0171 146.521 97.0171 -11885.3 401.468 142.959 397.453 -12837 GPRESSURE: 3400300 755.817 151.8 137.483 -74.5688 380.378 106.68 -10.6537 116.957 -658.409 PRESSAVG: 3400300 608.242 20.9531 63.6315 20.9531 424.918 45.2813 63.011 47.0461 -994.834 GPRESSAVG: 3400300 603.545 21.0407 69.3165 30.6543 432.924 52.1014 64.6586 51.8789 -1003.24 ENERGY: 3400300 6422.1401 12214.0318 5055.1881 219.5502 -113529.1840 1352.2626 1.7939 0.0000 34996.3364 -53267.8810 306.6161 -88264.2174 -53084.6852 308.6755 -12155.7048 159.2623 455074.2915 12.7755 11.0760 SMD 3400400 -14.6284 -3.68549 -29.5194 0 -0 310.363 PRESSURE: 3400400 -11948.6 -110.535 -125.266 -110.535 -12214.6 459.953 -128.663 461.104 -13700.2 GPRESSURE: 3400400 799.107 54.1591 -120.245 -38.3833 41.0216 259.912 -277.192 254.248 -1212.41 PRESSAVG: 3400400 688.421 -47.5734 22.8764 -47.5734 312.781 94.7343 18.2767 94.7925 -919.572 GPRESSAVG: 3400400 695.712 -46.3551 20.0108 -55.7904 301.288 91.7536 25.6139 99.3445 -917.394 ENERGY: 3400400 6527.0388 12145.2786 5061.3505 224.9663 -113602.9748 1322.7076 1.5755 0.0000 35037.4081 -53282.6496 306.9760 -88320.0577 -53106.2270 308.5520 -12621.1440 -124.0934 455663.9626 27.2099 26.5353 SMD 3400500 -14.9528 -3.59273 -29.5432 0 -0 318.299 PRESSURE: 3400500 -11536.8 -286.479 227.695 -286.479 -11766.5 38.3646 224.737 43.4647 -12835.6 GPRESSURE: 3400500 715.431 -248.075 101.393 -115.833 586.41 81.8423 183.805 22.7244 -833.224 PRESSAVG: 3400500 742.403 -22.5494 66.1192 -22.5494 306.883 80.0476 65.8436 82.7215 -1038.35 GPRESSAVG: 3400500 727.251 -13.7229 59.8813 -9.38709 313.229 82.3393 70.378 71.0739 -1034.21 ENERGY: 3400500 6411.6233 12279.4234 5047.6692 255.6077 -113586.8683 1264.5882 0.9526 0.0000 35141.7039 -53185.3000 307.8898 -88327.0039 -53003.8661 308.4449 -12046.3132 156.2056 455322.4430 3.6437 2.0891 SMD 3400600 -14.8615 -3.35364 -28.6737 0 -0 15.8587 PRESSURE: 3400600 -11336.2 99.8878 326.567 99.8878 -11629.5 31.1994 329.071 27.7814 -13311.6 GPRESSURE: 3400600 913.412 -88.7291 270.535 64.0641 565.513 -6.12087 256.989 -67.3794 -1404.12 PRESSAVG: 3400600 705.534 -66.3668 74.8659 -66.3668 348.805 57.6479 82.1324 50.1112 -1082.05 GPRESSAVG: 3400600 711.754 -73.8571 71.1214 -66.4405 349.788 54.7641 75.2231 53.5228 -1090.05 ENERGY: 3400600 6426.1912 12281.4176 5034.5503 251.9367 -113433.1750 1243.2718 2.3374 0.0000 34975.7322 -53217.7379 306.4356 -88193.4701 -53037.9688 308.5928 -12092.4082 24.9336 455933.2506 -9.2377 -9.5034 SMD 3400700 -14.848 -3.80901 -29.1752 0 -0 189.75 PRESSURE: 3400700 -11826.1 -255.716 4.1074 -255.716 -12286.1 -177.26 7.35868 -177.995 -13173.8 GPRESSURE: 3400700 674.646 -332.707 -94.2951 -441.634 27.7919 -159.018 -213.559 -67.0725 -1155.84 PRESSAVG: 3400700 600.448 79.9962 35.7699 79.9962 344.141 4.99719 38.5243 5.19809 -1011.08 GPRESSAVG: 3400700 605.476 81.8117 38.8964 75.813 345.784 5.29084 45.0256 5.72961 -1015.21 ENERGY: 3400700 6334.6147 12199.3878 4998.1561 246.3092 -113331.3377 1089.3656 2.0055 0.0000 35235.6980 -53225.8008 308.7133 -88461.4988 -53040.3901 308.4885 -12428.6469 -151.1342 456482.9802 -22.1618 -21.3172 SMD 3400800 -14.8631 -3.91651 -29.2532 0 -0 216.501 PRESSURE: 3400800 -11477.2 -171.902 25.2174 -171.902 -11846.2 133.387 27.5059 131.486 -13547 GPRESSURE: 3400800 899.388 -201.53 155.178 -216.23 368.591 169.951 128.51 -29.2179 -1283.83 PRESSAVG: 3400800 573.633 -9.62755 -20.9507 -9.62755 399.229 159.34 -20.1043 157.609 -937.322 GPRESSAVG: 3400800 579.139 -18.1179 -13.1674 -7.88458 395.428 166.786 -30.6569 151.106 -933.73 ENERGY: 3400800 6370.0739 12269.7417 4987.5916 225.6102 -113353.3768 1109.1664 1.3770 0.0000 35039.5090 -53350.3071 306.9944 -88389.8161 -53167.3199 308.3436 -12290.1324 -5.2847 455188.6722 11.8470 13.6122 SMD 3400900 -14.5597 -3.46721 -28.5334 0 0 -33.9095 PRESSURE: 3400900 -11465.7 -20.916 -13.6626 -20.916 -12128.8 312.49 -5.96063 298.056 -13456.1 GPRESSURE: 3400900 806.304 -6.17275 -60.1313 -43.1334 355.461 50.7199 100.44 84.8598 -1151.26 PRESSAVG: 3400900 778.21 5.02679 67.8403 5.02679 381.796 211.902 73.5718 200.556 -1110.59 GPRESSAVG: 3400900 760.79 17.844 67.6614 5.74711 381.275 206.091 80.7177 199.311 -1103.44 ENERGY: 3400900 6369.0691 12128.5044 4971.9317 224.4107 -113374.2519 1240.6901 3.0514 0.0000 35040.0574 -53396.5371 306.9992 -88436.5945 -53211.1999 308.2356 -12350.2051 3.5020 455302.6404 16.4710 12.8766 SMD 3401000 -14.5076 -3.33149 -28.9687 0 -0 116.975 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3401000 WRITING COORDINATES TO RESTART FILE AT STEP 3401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3401000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3401000 -11889 -71.6797 -58.7947 -71.6797 -12270 222.854 -44.1942 209.56 -12587.7 GPRESSURE: 3401000 771.779 166.013 -160.42 127.768 99.5366 268.998 -247.676 336.536 -717.429 PRESSAVG: 3401000 662.799 -3.27812 -38.1651 -3.27812 297.99 214.453 -19.5474 190.328 -980.325 GPRESSAVG: 3401000 670.012 -5.72072 -46.6004 -0.297443 306.115 208.557 -20.646 202.556 -995.417 TIMING: 3401000 CPU: 49152.8, 0.0230271/step Wall: 49152.8, 0.0230271/step, 24.6773 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3401000 6519.1023 12190.2510 5031.8414 230.8495 -113670.5264 1183.5461 4.1663 0.0000 35174.5516 -53336.2181 308.1775 -88510.7697 -53160.1745 308.2668 -12248.9036 51.2956 456174.9467 -6.5119 -6.4302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3401000 SMD 3401100 -14.4018 -4.06794 -29.2216 0 -0 204.481 PRESSURE: 3401100 -11652.5 -86.0761 134.856 -86.0761 -11415.1 6.57884 139.676 -7.16962 -12572.4 GPRESSURE: 3401100 615.766 205.067 -17.1348 101.596 659.265 181.296 95.7357 98.5076 -942.4 PRESSAVG: 3401100 648.092 96.8511 86.7029 96.8511 296.508 118.512 97.3338 108.804 -995.351 GPRESSAVG: 3401100 649.814 90.2518 86.0163 88.9471 283.781 121.229 94.3879 109.063 -994.974 ENERGY: 3401100 6395.9888 12194.8692 4997.4185 236.2829 -113493.9621 1265.6251 2.2991 0.0000 35126.5061 -53274.9723 307.7566 -88401.4784 -53091.2422 308.6113 -11880.0120 110.8770 455380.2732 -16.9171 -20.4597 SMD 3401200 -14.7932 -3.96177 -29.1468 0 -0 178.135 PRESSURE: 3401200 -11976.6 130.59 404.069 130.59 -11602.3 -87.7526 409.336 -110.474 -12541.1 GPRESSURE: 3401200 421.391 259.535 265.195 120.724 429.932 316.303 257.34 2.82285 -879.857 PRESSAVG: 3401200 554.629 5.11526 154.847 5.11526 326.624 15.9778 159.052 -5.86508 -954.578 GPRESSAVG: 3401200 554.266 1.39962 152.48 5.34993 332.548 14.9508 160.464 -3.97792 -955.778 ENERGY: 3401200 6373.9732 12326.8005 5012.6453 249.2240 -113623.4050 1245.0134 2.4614 0.0000 35074.8256 -53338.4616 307.3038 -88413.2872 -53152.0980 308.6264 -12040.0021 -9.5113 455615.7472 -24.4416 -22.9880 SMD 3401300 -14.9443 -3.62218 -28.9639 0 -0 114.25 PRESSURE: 3401300 -12149.2 -0.642947 252.049 -0.642947 -11742.3 -250.604 252.111 -269.481 -13361.7 GPRESSURE: 3401300 482.804 -14.0653 383.454 74.4677 397.26 -123.668 354.472 -116.072 -1360.51 PRESSAVG: 3401300 545.051 -13.4187 153.617 -13.4187 476.148 126.953 156.48 104.036 -1111.41 GPRESSAVG: 3401300 545.138 -16.0031 169.709 -12.9674 483.294 133.029 154.918 96.3999 -1106.57 ENERGY: 3401300 6373.9097 12106.8344 5015.2998 246.9805 -113559.3076 1188.7900 1.2469 0.0000 35217.6925 -53408.5539 308.5555 -88626.2463 -53220.4322 307.6887 -12417.7456 -160.1500 454546.9878 -30.0692 -26.0454 SMD 3401400 -15.5423 -3.65415 -28.7123 0 -0 26.5161 PRESSURE: 3401400 -11663.2 187.309 -44.1445 187.309 -11385.9 -93.6811 -1.16934 -146.859 -12720.7 GPRESSURE: 3401400 735.035 187.61 -42.9048 129.591 781.924 -101.517 119.443 71.9728 -658.926 PRESSAVG: 3401400 574.721 150.102 71.1982 150.102 500.671 70.7243 87.8221 41.753 -1033.52 GPRESSAVG: 3401400 569.659 143.599 61.1609 148.431 495.995 65.0768 91.9617 48.428 -1020.04 ENERGY: 3401400 6442.4556 12160.4142 4968.6234 216.4573 -113900.5856 1643.9131 1.4245 0.0000 35053.9499 -53413.3475 307.1209 -88467.2974 -53227.1656 307.9232 -11923.2372 286.0108 453817.7867 13.9563 15.2051 SMD 3401500 -15.4986 -3.72236 -28.7008 0 -0 22.1573 PRESSURE: 3401500 -11960.5 196.146 41.307 196.146 -11944.6 152.61 64.7705 118.817 -13746.8 GPRESSURE: 3401500 464.035 49.1402 65.9595 -33.6106 232.607 118.183 -10.6489 94.6981 -1521.81 PRESSAVG: 3401500 520.551 13.4368 -19.705 13.4368 565.061 42.3736 -3.2736 18.1887 -1124.38 GPRESSAVG: 3401500 529.45 23.9732 -16.3006 19.3669 560.305 42.265 -8.53956 7.13245 -1131.52 ENERGY: 3401500 6247.3973 12315.2502 4965.7143 240.4863 -113487.4547 878.5644 2.4703 0.0000 35423.6787 -53413.8932 310.3602 -88837.5719 -53218.6942 308.2476 -12550.6221 -275.0553 455184.4381 -12.9226 -13.9231 SMD 3401600 -15.6701 -3.87609 -28.4674 0 0 -59.2515 PRESSURE: 3401600 -11820.7 214.35 -317.818 214.35 -11824.8 86.9974 -299.235 58.3518 -13810.6 GPRESSURE: 3401600 374.076 68.0102 -139.317 -15.444 44.4436 195.138 -24.1872 63.8751 -1317.21 PRESSAVG: 3401600 567.49 39.7327 12.9287 39.7327 522.212 64.7475 34.6203 35.0039 -1086.23 GPRESSAVG: 3401600 565.445 47.0126 13.0264 32.8269 520.117 64.8304 33.4196 33.9894 -1081.95 ENERGY: 3401600 6421.6533 12314.3391 4968.5523 238.1934 -113274.8921 851.1768 2.6476 0.0000 35141.4654 -53336.8642 307.8877 -88478.3296 -53149.6141 308.5097 -12485.3618 -299.5617 455073.2313 1.1562 1.2033 SMD 3401700 -15.5708 -3.83555 -28.5184 0 0 -41.9086 PRESSURE: 3401700 -11805.3 3.34296 282.36 3.34296 -11372 -176.609 292.374 -196.5 -12897.4 GPRESSURE: 3401700 539.872 9.67614 283.596 -146.041 639.413 -138.163 210.625 18.4458 -628.653 PRESSAVG: 3401700 563.272 -24.1265 -35.8009 -24.1265 510.045 34.9628 -22.1351 10.7313 -977.596 GPRESSAVG: 3401700 562.551 -16.1888 -35.8711 -6.1141 511.363 48.4944 -24.545 13.9745 -977.435 ENERGY: 3401700 6470.9355 12237.7552 5038.7155 267.3106 -113597.7874 1111.7034 2.9793 0.0000 35136.1659 -53332.2219 307.8412 -88468.3878 -53152.0241 308.6252 -12024.8934 183.5441 454022.9679 31.9072 32.1597 SMD 3401800 -15.4596 -3.54446 -28.5682 0 0 -24.9473 PRESSURE: 3401800 -11709.1 57.6533 -103.466 57.6533 -11561.4 401.141 -63.9602 339.664 -12917.9 GPRESSURE: 3401800 617.82 -90.4256 -151.265 -148.077 558.553 307.187 -8.22665 336.595 -879.414 PRESSAVG: 3401800 493.304 11.2395 -157.176 11.2395 393.878 120.871 -131.564 74.451 -1016.8 GPRESSAVG: 3401800 482.732 2.63184 -165.638 -9.84556 404.381 107.554 -130.703 71.5048 -1022.41 ENERGY: 3401800 6425.2490 12147.9844 4999.7481 269.2279 -113521.8405 1136.3949 2.2349 0.0000 35304.7715 -53236.2297 309.3185 -88541.0013 -53050.7163 308.4971 -12062.8304 98.9861 455234.8318 -43.2063 -45.1000 SMD 3401900 -15.4067 -3.55352 -28.3407 0 0 -104.312 PRESSURE: 3401900 -11765.7 -146.637 -160.944 -146.637 -11940.3 194.446 -133.982 156.981 -13304 GPRESSURE: 3401900 572.087 -386.328 12.0009 -36.9971 245.179 165.816 134.175 289.677 -960.807 PRESSAVG: 3401900 617.351 -80.0248 -106.425 -80.0248 477.065 138.706 -86.1477 106.452 -1100.7 GPRESSAVG: 3401900 626.462 -71.3377 -100.549 -86.6846 472.353 131.924 -83.9352 103.798 -1096.63 ENERGY: 3401900 6439.4556 12238.3220 5002.2405 256.4940 -113681.4246 1282.6646 1.3700 0.0000 35270.3361 -53190.5418 309.0167 -88460.8779 -53001.5743 309.3655 -12336.6469 -47.8469 454491.1933 -2.0959 0.7276 SMD 3402000 -14.8913 -3.2847 -28.6979 0 -0 19.4082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3402000 -12260.4 246.345 -185.102 246.345 -12041.1 291.495 -177.636 293.116 -13454.2 GPRESSURE: 3402000 313.084 58.7969 -62.764 34.8364 141.153 231.515 -84.1666 148.996 -1295.24 PRESSAVG: 3402000 612.685 -33.7033 -49.171 -33.7033 497.161 88.8903 -40.0249 82.9778 -1041.5 GPRESSAVG: 3402000 618.106 -39.4725 -47.1664 -17.1232 493.982 93.2643 -34.6338 101.642 -1048.99 TIMING: 3402000 CPU: 49175.8, 0.0229492/step Wall: 49175.8, 0.0229492/step, 24.5876 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3402000 6425.9004 12342.5227 5020.1478 231.9209 -113466.6839 1051.9862 1.5160 0.0000 35267.0868 -53125.6030 308.9883 -88392.6898 -52941.0533 309.2329 -12585.2570 -280.3337 455898.5276 22.7830 21.0309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3402000 WRITING COORDINATES TO DCD FILE AT STEP 3402000 WRITING COORDINATES TO RESTART FILE AT STEP 3402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3402000 FINISHED WRITING RESTART VELOCITIES SMD 3402100 -14.6602 -3.06537 -28.6001 0 0 -14.902 PRESSURE: 3402100 -11143 -531.92 57.3851 -531.92 -12277.8 377.904 74.5309 369.204 -13100.1 GPRESSURE: 3402100 1214.4 -383.574 -85.6289 -273.779 465.032 211.404 70.9958 216.437 -577.875 PRESSAVG: 3402100 727.117 -90.1391 -18.1747 -90.1391 349.851 144.761 1.58442 128.002 -1087.43 GPRESSAVG: 3402100 718.914 -93.4035 -24.9547 -90.5353 341.492 148.947 -5.4435 112.902 -1076.3 ENERGY: 3402100 6493.3417 12213.5903 5003.2660 272.2842 -113773.8651 1432.3589 2.3936 0.0000 35182.1275 -53174.5030 308.2439 -88356.6305 -52991.5372 309.6693 -12173.6189 367.1852 454242.4077 -3.4861 -5.2990 SMD 3402200 -14.4412 -3.08663 -28.6269 0 0 -5.93949 PRESSURE: 3402200 -11515.4 -327.714 64.553 -327.714 -11940.2 274.882 77.6784 274.917 -12692.4 GPRESSURE: 3402200 872.138 -142.016 9.147 -141.049 284.83 125.585 198.354 291.604 -667.319 PRESSAVG: 3402200 693.71 -71.9541 9.7611 -71.9541 336.478 112.183 30.835 101.056 -1037.95 GPRESSAVG: 3402200 694.58 -75.0061 15.9228 -65.5018 342.565 105.387 30.2605 113.99 -1043.73 ENERGY: 3402200 6363.0917 12289.5973 5030.4073 245.9561 -113453.0493 1158.2264 2.0056 0.0000 35154.0845 -53209.6804 307.9982 -88363.7649 -53024.2227 308.3058 -12049.3365 163.2164 454901.7642 -2.5857 -2.1961 SMD 3402300 -15.3038 -3.42707 -28.4945 0 0 -52.2718 PRESSURE: 3402300 -11736.5 -238.756 -207.397 -238.756 -11538.4 131.926 -168.179 86.4039 -13541.4 GPRESSURE: 3402300 499.313 -36.8817 -315.642 -57.7033 340.478 251.231 -113.656 156.116 -1394.78 PRESSAVG: 3402300 688.595 9.06387 -5.03618 9.06387 368.988 46.9912 11.2236 36.2506 -1057.08 GPRESSAVG: 3402300 690.211 13.1508 -14.475 8.76282 362.32 58.4155 12.8961 28.996 -1056.68 ENERGY: 3402300 6413.3751 12301.2429 4955.6215 248.3048 -113637.2942 1377.4251 1.0160 0.0000 35073.5565 -53266.7523 307.2927 -88340.3088 -53081.2737 308.5029 -12272.0856 -184.9962 454900.6309 0.1691 -1.3827 SMD 3402400 -15.1971 -3.85845 -28.1714 0 0 -164.887 PRESSURE: 3402400 -11856.7 -98.4046 137.194 -98.4046 -12115.7 249.577 145.211 244.638 -13478.8 GPRESSURE: 3402400 415.802 -3.6451 -192.763 55.6355 109.203 292.874 4.40958 230.199 -1335.77 PRESSAVG: 3402400 729.308 -5.34794 -3.21591 -5.34794 398.316 1.42286 9.9318 -12.2718 -1077.64 GPRESSAVG: 3402400 730.573 -8.2154 1.65746 -13.7524 417.487 -8.69046 14.6213 -5.6588 -1082.44 ENERGY: 3402400 6391.2767 12191.0381 5065.2565 253.1061 -113571.6923 1079.9467 0.4425 0.0000 35288.8603 -53301.7654 309.1790 -88590.6257 -53111.1978 308.9186 -12483.7387 -270.2548 455349.7293 16.6601 21.8726 SMD 3402500 -15.1507 -3.2776 -28.0817 0 0 -196.371 PRESSURE: 3402500 -11965.9 -326.211 80.0777 -326.211 -11953.6 -113.299 120.363 -155.179 -12989.6 GPRESSURE: 3402500 513.511 -310.472 -83.0091 -101.005 447.48 -96.733 25.9615 0.548564 -897.664 PRESSAVG: 3402500 689.261 -65.9095 -80.1732 -65.9095 600.889 -13.1611 -71.5416 -20.832 -1221.14 GPRESSAVG: 3402500 692.228 -66.0813 -74.4957 -65.6924 593.199 -16.5212 -62.4684 -26.0964 -1213.99 ENERGY: 3402500 6430.7339 12147.6135 5017.6414 267.0161 -113773.4786 1429.0096 1.0985 0.0000 35158.3417 -53322.0239 308.0355 -88480.3656 -53131.7537 308.0323 -12303.0212 21.1092 454301.5883 23.0041 23.8119 SMD 3402600 -14.8425 -3.51624 -28.5849 0 0 -21.9358 PRESSURE: 3402600 -11801.5 -101.491 -107.797 -101.491 -12182.9 1.86405 -106.531 -2.76227 -13118 GPRESSURE: 3402600 827.667 -117.216 -133.937 83.346 411.223 36.852 -156.348 -0.290341 -1322.93 PRESSAVG: 3402600 560.484 -92.1611 -3.838 -92.1611 523.138 135.741 17.5545 111.458 -1111.65 GPRESSAVG: 3402600 558.147 -96.5596 -9.15894 -84.6869 528.62 143.626 7.89727 108.802 -1116.82 ENERGY: 3402600 6331.5176 12261.7043 5014.8534 254.2514 -113646.1846 1130.4950 0.6542 0.0000 35273.0239 -53379.6850 309.0403 -88652.7088 -53194.7601 308.2216 -12367.4580 -28.0138 454375.3133 -9.3430 -10.0176 SMD 3402700 -14.7422 -3.69564 -28.6398 0 0 -3.20858 PRESSURE: 3402700 -12434.1 -361.927 207.068 -361.927 -12561.6 -71.5293 202.749 -76.2705 -13630.4 GPRESSURE: 3402700 309.896 -178.301 65.2525 -83.5543 162.654 -176.468 -46.0764 -1.98835 -1523.84 PRESSAVG: 3402700 616.833 -49.8463 21.3859 -49.8463 564.518 -104.274 20.3009 -104.293 -1053.38 GPRESSAVG: 3402700 611.382 -41.7417 20.354 -56.2381 557.412 -106.387 14.5143 -96.8865 -1053.76 ENERGY: 3402700 6423.9186 12358.1455 5026.5377 247.5212 -113674.9480 1139.1872 0.7868 0.0000 35180.2129 -53298.6382 308.2271 -88478.8511 -53109.5035 308.6310 -12875.3925 -350.4293 454524.4679 42.6564 38.3455 SMD 3402800 -14.7713 -3.3337 -28.7523 0 -0 35.5454 PRESSURE: 3402800 -11576.9 102.99 220.674 102.99 -11763.5 -219.35 214.828 -223.065 -12757.6 GPRESSURE: 3402800 1082.2 111.226 115.915 156.472 815.683 -30.3357 243.575 -66.0148 -512.434 PRESSAVG: 3402800 603.672 24.8168 34.7998 24.8168 533.402 81.9121 30.698 75.424 -1155.95 GPRESSAVG: 3402800 606.673 27.3673 48.6355 20.6671 529.192 71.4646 29.1693 68.2905 -1155.57 ENERGY: 3402800 6398.4604 12182.4752 5024.0623 288.4886 -113941.8479 1595.5778 0.8301 0.0000 35113.5323 -53338.4212 307.6429 -88451.9535 -53155.7821 308.7336 -12032.6433 461.8181 453908.2054 -6.2924 -6.5695 SMD 3402900 -14.6666 -3.18848 -28.7232 0 -0 25.0822 PRESSURE: 3402900 -11724.5 281.752 240.52 281.752 -12058.2 -37.1652 239.338 -47.7826 -13003.3 GPRESSURE: 3402900 579.219 283.073 62.6333 211.791 176.065 141.893 -24.6377 98.8451 -898.004 PRESSAVG: 3402900 563.059 -16.285 63.2584 -16.285 494.975 5.28756 60.4968 0.87347 -1050.65 GPRESSAVG: 3402900 563.659 -22.1131 47.9924 -24.4201 487.083 17.3677 67.0896 -5.42373 -1052.02 ENERGY: 3402900 6418.3064 12150.3361 5015.6336 234.3323 -113405.5189 1098.3162 1.5295 0.0000 35257.8455 -53229.2192 308.9073 -88487.0647 -53040.6724 308.8057 -12261.9898 -47.5735 454821.6471 2.4614 -0.4269 SMD 3403000 -14.7537 -3.28895 -28.6639 0 -0 4.13311 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3403000 WRITING COORDINATES TO RESTART FILE AT STEP 3403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3403000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3403000 -11675.4 21.299 1.9393 21.299 -11195.3 264.588 6.39457 250.854 -13423.9 GPRESSURE: 3403000 346.021 91.4503 -55.3969 42.8903 744.812 308.261 -5.11022 321.814 -1327.77 PRESSAVG: 3403000 694.269 3.98065 95.6131 3.98065 541.825 31.541 98.1094 18.0716 -1130.14 GPRESSAVG: 3403000 691.715 1.73377 101.951 14.5179 551.755 30.4166 98.4299 27.7633 -1138.45 TIMING: 3403000 CPU: 49198.7, 0.0229008/step Wall: 49198.7, 0.0229008/step, 24.5293 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3403000 6438.5411 12315.9729 5062.5391 250.4678 -113665.1688 1288.7654 2.1746 0.0000 35093.0882 -53213.6197 307.4638 -88306.7079 -53031.3953 308.8960 -12098.1845 -78.9780 455150.3489 35.3172 35.0078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3403000 SMD 3403100 -14.9503 -3.38679 -28.335 0 0 -110.488 PRESSURE: 3403100 -11453.8 -4.53691 56.6095 -4.53691 -11798 55.2224 66.2622 48.8872 -13183.1 GPRESSURE: 3403100 699.904 -103.753 -4.74386 59.088 294.695 186.519 139.222 70.587 -1223.88 PRESSAVG: 3403100 623.823 -42.7933 73.9182 -42.7933 491.932 109.87 79.8646 98.5225 -1174.46 GPRESSAVG: 3403100 635.644 -37.6672 84.2669 -36.1243 491.922 106.211 80.9906 97.0963 -1169.95 ENERGY: 3403100 6412.1856 12241.6751 5009.3450 242.4326 -113440.4479 1309.7009 1.9839 0.0000 34968.4755 -53254.6492 306.3720 -88223.1247 -53074.4458 308.6206 -12145.0035 -76.4283 456083.7500 -19.5673 -14.1266 SMD 3403200 -14.8053 -3.41124 -28.6077 0 0 -16.0774 PRESSURE: 3403200 -11239.7 218.268 -230.468 218.268 -11533.5 290.635 -219.727 307.104 -12884 GPRESSURE: 3403200 991.301 179.211 -29.6283 71.77 612.124 75.4379 191.424 82.9474 -932.831 PRESSAVG: 3403200 627.878 57.1082 17.4473 57.1082 456.533 17.8172 37.7504 8.00099 -1144.36 GPRESSAVG: 3403200 623.234 46.8578 7.468 62.9696 459.872 23.6795 46.3087 1.21373 -1140.23 ENERGY: 3403200 6437.5117 12211.8052 5044.5902 260.6950 -113715.5268 1392.8413 2.5075 0.0000 35106.2589 -53259.3170 307.5792 -88365.5759 -53067.7240 308.1690 -11885.7395 223.5313 455446.7683 -19.9842 -19.0418 LDB: ============= START OF LOAD BALANCING ============== 49210.9 LDB: ============== END OF LOAD BALANCING =============== 49210.9 SMD 3403300 -14.9666 -4.05643 -29.0667 0 -0 143.036 PRESSURE: 3403300 -11466.2 82.042 -367.533 82.042 -12152.4 -101.636 -358.426 -81.1105 -12702.3 GPRESSURE: 3403300 958.743 -35.5621 -98.8934 111.377 389.167 -47.1143 -135.223 43.424 -557.858 PRESSAVG: 3403300 677.072 58.471 -24.4855 58.471 451.948 7.36891 -13.148 27.1726 -1149.38 GPRESSAVG: 3403300 678.635 57.7037 -20.8012 51.7054 453.106 -2.43511 -21.686 37.6873 -1146.8 ENERGY: 3403300 6450.4766 12163.9220 4977.9072 246.0372 -113831.2888 1380.0735 4.3333 0.0000 35417.7952 -53190.7438 310.3087 -88608.5390 -52996.6478 308.4779 -12106.9576 263.3504 455333.4789 -6.7874 -5.0192 LDB: ============= START OF LOAD BALANCING ============== 49213.2 LDB: TIME 49213.2 LOAD: AVG 1.50564 MAX 1.54181 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22249 LDB: TIME 49213.2 LOAD: AVG 1.50564 MAX 1.54181 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22249 LDB: ============== END OF LOAD BALANCING =============== 49213.2 SMD 3403400 -15.2705 -4.16147 -28.761 0 -0 36.4909 PRESSURE: 3403400 -11831.8 -139.027 -391.362 -139.027 -12138.9 117.904 -384.203 123.976 -13250.3 GPRESSURE: 3403400 741.099 -31.4537 -147.318 43.9651 497.213 35.1586 -151.682 -23.8255 -1016.93 PRESSAVG: 3403400 712.068 66.2963 -123.239 66.2963 363.97 -8.40985 -116.261 2.71948 -1092.76 GPRESSAVG: 3403400 713.556 71.3898 -140.18 54.7544 360.066 3.75953 -118.681 -6.40011 -1095.77 ENERGY: 3403400 6473.0473 12207.9306 5039.0023 257.5543 -113826.3494 1388.6395 2.4137 0.0000 35369.3808 -53088.3809 309.8845 -88457.7617 -52908.4260 310.3520 -12406.9871 73.7946 453386.0308 -5.5739 -7.3839 SMD 3403500 -15.6468 -3.83493 -28.0917 0 0 -196.394 PRESSURE: 3403500 -11359.3 330.383 235.337 330.383 -11459.2 -116.269 245 -114.106 -12656.9 GPRESSURE: 3403500 1141.23 293.983 87.3643 375.334 1011.44 72.0244 208.975 -126.083 -283.34 PRESSAVG: 3403500 801.16 59.8371 -79.0258 59.8371 376.571 -39.5001 -66.7156 -38.6755 -1189.28 GPRESSAVG: 3403500 790.615 63.7509 -73.1839 65.4997 379.164 -45.266 -61.9716 -36.4903 -1188.09 ENERGY: 3403500 6318.6108 12175.7722 5021.0746 256.2138 -113653.3361 1459.7812 2.3370 0.0000 35328.8525 -53090.6941 309.5294 -88419.5466 -52902.8796 310.0117 -11825.1237 623.1093 453012.1674 -3.8482 -6.1031 SMD 3403600 -15.3207 -3.82076 -28.2323 0 0 -147.881 PRESSURE: 3403600 -11503.2 -192.418 20.5437 -192.418 -11885.3 -78.4549 26.2166 -78.5049 -13405.4 GPRESSURE: 3403600 768.984 -360.231 -69.1346 -62.937 199.94 38.3769 -159.107 -67.1796 -1425.29 PRESSAVG: 3403600 637.723 141.632 -24.2981 141.632 442.267 45.1812 -15.6421 47.0792 -1113.22 GPRESSAVG: 3403600 632.503 148.377 -24.1046 142.378 440.001 52.3089 -3.96501 55.2122 -1111.5 ENERGY: 3403600 6412.8651 12287.2624 4938.9106 243.5224 -113404.9306 1146.9584 1.2784 0.0000 35263.6754 -53110.4579 308.9584 -88374.1333 -52919.8226 309.6437 -12264.6435 -152.1227 454767.9574 -11.0759 -12.9996 SMD 3403700 -14.9843 -3.20588 -28.1627 0 0 -172.398 PRESSURE: 3403700 -11233.8 84.2149 -23.7927 84.2149 -11610.1 -47.675 -6.46089 -67.8507 -12860.2 GPRESSURE: 3403700 1067.34 131.079 -4.1481 -11.8079 603.357 -33.2281 217.898 -197.622 -883.372 PRESSAVG: 3403700 676.215 -22.8196 -65.9783 -22.8196 428.045 -58.0403 -50.2819 -75.6107 -1100.02 GPRESSAVG: 3403700 682.523 -32.8959 -52.542 -23.1291 426.399 -54.2496 -69.7682 -84.0883 -1098.05 ENERGY: 3403700 6391.3353 12352.3285 5024.2886 251.3773 -113506.8995 1175.1656 1.5465 0.0000 35121.8357 -53189.0219 307.7157 -88310.8576 -53005.0291 309.1401 -11901.3616 262.4416 454312.3342 1.4146 3.6240 SMD 3403800 -14.5722 -3.26743 -28.2547 0 0 -140.797 PRESSURE: 3403800 -11486.4 216.613 118.458 216.613 -11707.2 -353.465 121.154 -361.404 -13041.3 GPRESSURE: 3403800 914.129 157.343 126.879 299.175 648.538 -137.778 64.5185 -228.801 -788.545 PRESSAVG: 3403800 679.801 68.4113 -60.1879 68.4113 337.605 -152.758 -56.0276 -163.02 -1075.13 GPRESSAVG: 3403800 678.371 61.4799 -64.2755 74.2682 340.045 -154.708 -56.8481 -165.478 -1070.43 ENERGY: 3403800 6451.8936 12250.1156 4945.4404 264.8730 -113700.8222 1365.4193 2.3156 0.0000 35234.6247 -53186.1400 308.7039 -88420.7647 -52999.0702 309.1153 -12078.3035 258.0406 454032.0432 -19.2419 -17.3369 SMD 3403900 -14.7164 -3.43349 -28.4077 0 0 -87.9789 PRESSURE: 3403900 -11169 194.837 44.8636 194.837 -12031.1 -270.156 53.5247 -282.291 -13652.2 GPRESSURE: 3403900 881.2 169.387 100.336 167.404 390.978 -78.299 186.67 -42.9106 -1593.65 PRESSAVG: 3403900 779.341 82.9605 10.1982 82.9605 388.35 -102.802 15.5456 -112.167 -1089.81 GPRESSAVG: 3403900 773.744 100.582 -1.58521 87.2115 387.413 -114.578 29.0058 -102.225 -1099.7 ENERGY: 3403900 6357.1479 12183.2024 4949.3685 266.2281 -113081.3737 971.7053 2.3554 0.0000 35134.5687 -53216.7975 307.8272 -88351.3662 -53027.5701 308.9300 -12284.1085 -107.1583 454826.8971 25.9591 20.4841 SMD 3404000 -15.1566 -3.61267 -27.8942 0 0 -266.736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3404000 -11771.4 180.324 317.329 180.324 -12065.1 -242.921 325.624 -257.063 -13355.5 GPRESSURE: 3404000 475.422 93.6698 371.261 72.8074 247.373 15.7977 75.5465 -68.9802 -1262.51 PRESSAVG: 3404000 729.324 70.0296 73.2243 70.0296 314.424 -125.37 79.0992 -141.474 -1006.12 GPRESSAVG: 3404000 734.087 67.2381 75.7059 60.131 313.186 -118.248 76.042 -129.794 -1003.85 TIMING: 3404000 CPU: 49221.7, 0.0230063/step Wall: 49221.7, 0.0230063/step, 24.6359 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3404000 6414.6528 12232.3543 4990.0607 269.6743 -113359.4305 1125.5041 2.6275 0.0000 35117.9888 -53206.5680 307.6820 -88324.5568 -53015.8779 308.0300 -12397.3249 -179.9051 454460.6348 12.5438 14.4739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3404000 WRITING COORDINATES TO DCD FILE AT STEP 3404000 WRITING COORDINATES TO RESTART FILE AT STEP 3404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3404000 FINISHED WRITING RESTART VELOCITIES SMD 3404100 -15.216 -3.29702 -28.3752 0 0 -99.9921 PRESSURE: 3404100 -11760.4 -231.412 306.182 -231.412 -11661.8 -0.349281 343.6 -39.3164 -13547.5 GPRESSURE: 3404100 349.114 28.0097 282.756 72.7501 399.981 121.472 80.6042 7.72275 -1473.4 PRESSAVG: 3404100 586.218 54.2875 55.0963 54.2875 400.028 -111.577 74.4702 -127.9 -952.284 GPRESSAVG: 3404100 591.239 58.4665 55.7043 49.3888 399.225 -103.6 73.5955 -144.293 -949.175 ENERGY: 3404100 6403.5317 12252.7700 4991.5867 270.0317 -113137.9120 1055.8786 1.9003 0.0000 35029.8092 -53132.4039 306.9094 -88162.2130 -52943.1669 308.6679 -12323.2589 -241.4335 455778.1571 11.3206 13.7628 SMD 3404200 -14.9665 -3.28711 -28.8702 0 -0 71.6413 PRESSURE: 3404200 -10831.3 -7.304 -347.736 -7.304 -11301.9 91.6702 -347.492 77.5461 -12820.8 GPRESSURE: 3404200 1201.3 292.381 -205.254 30.7123 1093.64 86.1973 -148.844 17.5474 -592.161 PRESSAVG: 3404200 633.709 -32.9533 -45.4946 -32.9533 302.021 -32.7235 -36.9133 -46.2204 -1032.45 GPRESSAVG: 3404200 633.926 -40.6899 -45.3849 -24.2444 305.453 -39.1481 -30.9925 -54.214 -1029.45 ENERGY: 3404200 6497.2310 12220.5922 4986.9224 251.9855 -113766.7231 1587.4071 2.1361 0.0000 35151.6772 -53068.7716 307.9771 -88220.4488 -52894.1241 309.2284 -11651.3493 567.5961 454684.1302 -32.2388 -30.0223 SMD 3404300 -15.2401 -3.41861 -28.927 0 -0 91.0304 PRESSURE: 3404300 -11382.7 -43.8568 -56.8508 -43.8568 -11663.8 223.886 -47.1661 196.951 -12865.5 GPRESSURE: 3404300 788.014 110.844 240.621 182.915 442.854 191.596 75.7785 70.1938 -834.284 PRESSAVG: 3404300 566.476 9.97003 11.1248 9.97003 408.938 -61.1133 15.3571 -78.2464 -1005.65 GPRESSAVG: 3404300 569.426 7.28703 19.1482 11.5038 401.898 -62.6995 5.90923 -68.1067 -1010.5 ENERGY: 3404300 6396.4439 12301.9691 5025.8120 263.8881 -113361.4846 1226.0329 1.7002 0.0000 35021.1223 -53124.5160 306.8333 -88145.6384 -52939.9483 308.0966 -11970.6570 132.1949 457085.4756 -10.0794 -13.0600 SMD 3404400 -14.9132 -3.3778 -28.7727 0 -0 37.0527 PRESSURE: 3404400 -11581.7 -315.692 -354.095 -315.692 -12109.8 106.118 -356.204 91.2974 -12875.5 GPRESSURE: 3404400 645.79 -264.827 -491.797 -404.029 196.847 127.186 -338.864 189.26 -766.595 PRESSAVG: 3404400 624.391 -78.3456 -10.5746 -78.3456 402.477 -36.4609 -11.4933 -51.8333 -990.832 GPRESSAVG: 3404400 628.858 -66.3863 -15.3682 -91.1321 395.749 -28.8682 -7.22555 -58.4741 -995.715 ENERGY: 3404400 6350.4558 12332.6470 5018.4601 276.3533 -113686.7645 1425.9084 1.8103 0.0000 35149.2109 -53131.9185 307.9555 -88281.1294 -52944.6525 308.1745 -12189.0212 25.3472 457260.2910 12.0116 9.6310 SMD 3404500 -14.6753 -3.09583 -28.9198 0 -0 87.827 PRESSURE: 3404500 -11772.7 96.2725 648.816 96.2725 -11805.6 -13.3215 644.732 -25.3919 -12860.6 GPRESSURE: 3404500 478.54 -142.979 315.261 -4.18325 665.847 57.7991 232.288 -6.23875 -769.559 PRESSAVG: 3404500 618.519 -34.6293 146.657 -34.6293 463.536 -99.2005 146.55 -121.955 -1020.88 GPRESSAVG: 3404500 611.022 -55.9253 144.712 -23.2031 471.955 -115.116 134.447 -109.36 -1014.89 ENERGY: 3404500 6349.2653 12332.8663 4954.5497 260.6780 -113572.6286 1204.5712 1.8866 0.0000 35295.2499 -53173.5617 309.2350 -88468.8116 -52985.1741 308.9491 -12146.3099 124.9428 456833.7206 20.3918 22.6963 SMD 3404600 -14.276 -2.87888 -28.8422 0 -0 60.5063 PRESSURE: 3404600 -12101.5 -229.963 349.679 -229.963 -12601.1 -24.848 353.193 -29.6276 -13645.1 GPRESSURE: 3404600 417.76 -166.901 308.175 -135.357 -43.5096 168.564 186.95 99.441 -1596.03 PRESSAVG: 3404600 630.157 -32.6828 142.66 -32.6828 372.369 24.7296 140.563 10.4512 -1027.3 GPRESSAVG: 3404600 635.337 -31.719 149.028 -29.7712 374.214 35.5525 144.939 -5.04075 -1034.97 ENERGY: 3404600 6410.3665 12304.5810 5014.2252 266.9437 -113824.5048 1346.5058 2.3538 0.0000 35331.2258 -53148.3030 309.5502 -88479.5288 -52967.3907 309.5257 -12782.5826 -407.2604 456530.0816 -8.2572 -8.4728 SMD 3404700 -14.3451 -3.09479 -28.713 0 -0 15.2918 PRESSURE: 3404700 -12179.8 -189.691 -16.7437 -189.691 -11759.8 -189.671 -11.9264 -210.969 -12984.5 GPRESSURE: 3404700 444.594 39.0165 -73.7502 -5.35145 512.263 -36.5353 -42.7138 -7.0989 -964.787 PRESSAVG: 3404700 637.754 -77.7657 60.0557 -77.7657 440.836 19.18 77.1028 -9.59543 -1088.81 GPRESSAVG: 3404700 626.095 -69.7587 57.3755 -89.2187 443.621 22.0982 79.7555 -7.69244 -1084.29 ENERGY: 3404700 6302.7268 12243.5515 5045.4144 258.0629 -113517.4672 1226.7394 3.1777 0.0000 35270.6024 -53167.1920 309.0191 -88437.7944 -52978.6703 309.0951 -12308.0648 -2.6431 456362.7776 -3.4074 -4.8570 SMD 3404800 -14.6065 -3.40572 -28.5091 0 0 -55.8989 PRESSURE: 3404800 -12092.7 -243.943 440.401 -243.943 -12106.9 -42.9037 452.23 -65.3694 -12974.9 GPRESSURE: 3404800 321.564 -176.845 291.284 -25.501 107.79 -135.988 103.785 -128.692 -910.074 PRESSAVG: 3404800 549.934 60.8387 154.823 60.8387 462.488 13.9255 163.156 -5.56122 -1073.54 GPRESSAVG: 3404800 550.986 65.4312 145.864 67.8871 461.936 9.61722 157.852 -12.2134 -1074.76 ENERGY: 3404800 6456.0866 12149.6588 4988.6278 236.5065 -113094.4659 1043.4544 2.7039 0.0000 35107.3910 -53110.0369 307.5891 -88217.4278 -52926.7171 308.2853 -12391.5295 -160.2399 456949.4470 -20.3728 -20.6126 SMD 3404900 -14.8079 -3.15424 -28.3509 0 0 -111.193 PRESSURE: 3404900 -11417 88.3698 336.16 88.3698 -11806.2 -209.461 356.754 -223.969 -13465 GPRESSURE: 3404900 625.884 136.637 86.299 215.843 131.54 -299.344 143.897 -168.175 -1232.5 PRESSAVG: 3404900 698.437 11.441 69.2164 11.441 325.416 -94.4183 97.6689 -128.04 -1052.78 GPRESSAVG: 3404900 701.652 16.4452 72.7485 14.1686 320.372 -104.389 108.951 -123.679 -1045.29 ENERGY: 3404900 6304.7855 12400.1505 5043.9289 237.0559 -113336.4987 1001.5109 3.0769 0.0000 35294.2274 -53051.7627 309.2261 -88345.9901 -52865.1103 308.2653 -12229.4143 -158.3579 456978.3464 -9.6414 -7.7547 SMD 3405000 -14.0889 -3.12457 -28.7517 0 -0 27.6797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3405000 -12137.4 -87.9993 383.317 -87.9993 -11525.7 -371.556 383.368 -388.161 -13524.9 GPRESSURE: 3405000 376.022 53.399 229.481 -84.9508 471.117 -293.309 178.966 -256.693 -1411.63 PRESSAVG: 3405000 677.991 111.523 24.2869 111.523 469.157 -108.824 32.0956 -122.601 -1169.45 GPRESSAVG: 3405000 671.519 98.3474 27.8545 110.03 482.343 -95.0322 25.0056 -106.003 -1179.16 TIMING: 3405000 CPU: 49244.7, 0.0229898/step Wall: 49244.7, 0.0229898/step, 24.6118 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3405000 6429.7968 12101.1848 5016.4125 239.1387 -113441.7792 1177.9165 2.6471 0.0000 35317.9934 -53156.6895 309.4343 -88474.6829 -52976.8419 309.4578 -12395.9916 -188.1636 455593.8780 -7.4340 -8.4344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3405000 WRITING COORDINATES TO DCD FILE AT STEP 3405000 WRITING COORDINATES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART VELOCITIES SMD 3405100 -14.0623 -3.20513 -28.9467 0 -0 95.0827 PRESSURE: 3405100 -11844 244.108 79.3028 244.108 -11907.3 -201.772 82.7069 -219.343 -13352.8 GPRESSURE: 3405100 636.452 258.647 63.9488 169.218 175.874 -131.297 -21.4617 -255.058 -1404.23 PRESSAVG: 3405100 728.72 56.3768 63.5356 56.3768 480.237 -38.1144 63.0419 -48.9844 -1051.88 GPRESSAVG: 3405100 736.295 50.4015 69.3259 69.9202 468.286 -42.7355 56.2408 -60.3593 -1048.12 ENERGY: 3405100 6322.1213 12275.9945 5015.8385 252.5292 -113024.1585 786.1373 1.8516 0.0000 35138.1311 -53231.5552 307.8585 -88369.6862 -53041.9694 308.1928 -12368.0502 -197.3008 456293.3924 52.3592 52.1526 SMD 3405200 -14.5232 -3.11474 -28.3915 0 0 -98.1453 PRESSURE: 3405200 -11597.4 199.831 33.6802 199.831 -11818.9 3.46319 35.4983 -18.9798 -12686 GPRESSURE: 3405200 935.154 1.90811 90.5177 5.88036 765.813 -251.626 65.3176 -30.0621 -732.955 PRESSAVG: 3405200 825.728 175.664 67.9478 175.664 331.181 -132.371 71.3685 -150.432 -1239.35 GPRESSAVG: 3405200 815.187 173.898 58.6903 158.49 339.618 -132.044 89.8382 -145.692 -1239.28 ENERGY: 3405200 6479.4826 12274.4071 4998.0909 243.3062 -113838.9477 1482.6078 1.9825 0.0000 35071.8508 -53287.2198 307.2777 -88359.0706 -53107.1972 308.2593 -12034.1054 322.6707 455035.6851 -27.4796 -28.1580 SMD 3405300 -14.872 -3.4727 -28.5404 0 0 -46.7767 PRESSURE: 3405300 -11717.2 379.648 -214.122 379.648 -12486.1 -155.074 -211.843 -178.144 -13672.6 GPRESSURE: 3405300 812.356 222.388 -232.633 143.657 175.448 -136.982 -67.8183 -136.261 -1387.17 PRESSAVG: 3405300 724.679 62.808 11.7613 62.808 334.903 -52.5035 13.6043 -72.561 -1052.34 GPRESSAVG: 3405300 724.921 67.3339 24.3791 53.1334 338.207 -38.0386 2.92592 -75.0431 -1053.69 ENERGY: 3405300 6386.7611 12234.0666 4992.0160 241.5516 -113335.3608 1193.8493 2.3223 0.0000 35064.5047 -53220.2890 307.2134 -88284.7937 -53036.5487 307.9282 -12625.2970 -133.1203 456092.9136 2.4126 3.1461 SMD 3405400 -15.1809 -3.59426 -28.5827 0 0 -32.3993 PRESSURE: 3405400 -11167.6 200.932 19.812 200.932 -11811.9 19.8625 21.6257 1.87413 -13129.7 GPRESSURE: 3405400 941.505 73.641 17.8497 -37.5615 507.89 114.568 141.091 12.4494 -1047.9 PRESSAVG: 3405400 738.559 134.481 0.410956 134.481 402.211 -92.7819 8.16499 -122.865 -1091.35 GPRESSAVG: 3405400 740.406 133.071 -5.20261 146.238 383.996 -102.187 6.45068 -129.436 -1088.65 ENERGY: 3405400 6396.7937 12122.5560 4962.8899 251.6964 -113469.9579 1207.0866 2.2225 0.0000 35325.9069 -53200.8059 309.5036 -88526.7128 -53011.0435 309.1210 -12036.4097 133.8332 455509.6610 16.4744 11.9175 SMD 3405500 -14.8161 -3.28083 -28.2465 0 0 -149.553 PRESSURE: 3405500 -11951.9 539.251 -53.5128 539.251 -11508.9 55.2884 -45.0883 39.91 -13763.5 GPRESSURE: 3405500 -130.225 89.8968 213.661 46.8755 565.722 15.1422 201.436 101.256 -1744.06 PRESSAVG: 3405500 574.604 121.831 -88.2933 121.831 554.582 3.49535 -82.5638 -14.0991 -1059.04 GPRESSAVG: 3405500 569.661 123.107 -89.3238 124.017 549.671 -2.27614 -78.631 -7.7024 -1051.82 ENERGY: 3405500 6371.7051 12279.2336 5000.8011 246.6898 -113378.6446 992.8568 2.0368 0.0000 35281.1984 -53204.1229 309.1119 -88485.3214 -53014.3395 308.6180 -12408.1074 -436.1874 456174.5995 23.3835 22.5049 SMD 3405600 -14.3527 -2.85813 -28.4065 0 0 -94.3085 PRESSURE: 3405600 -11076.6 340.451 -674.12 340.451 -10904 -388.277 -657.732 -412.051 -12561.5 GPRESSURE: 3405600 837.937 30.1013 -340.218 109.964 829.224 -152.793 -255.572 -261.362 -593.76 PRESSAVG: 3405600 607.269 87.3436 -147.903 87.3436 470.944 27.5288 -129.788 -1.67638 -1025.66 GPRESSAVG: 3405600 608.719 82.1298 -131.748 84.9951 494.006 33.1252 -134.845 2.19912 -1037.96 ENERGY: 3405600 6349.3788 12167.7765 4935.7224 236.5141 -113333.1959 1309.3642 1.6822 0.0000 35071.8836 -53260.8740 307.2780 -88332.7576 -53075.8508 308.6268 -11514.0212 357.8006 455022.2532 17.5172 21.5890 SMD 3405700 -14.4555 -2.81353 -28.5351 0 0 -49.9948 PRESSURE: 3405700 -10788.3 320.382 -322.901 320.382 -11189.4 -199.597 -285.162 -243.914 -12919.2 GPRESSURE: 3405700 997.987 -137.117 -24.058 53.4455 515.41 -108.597 -130.71 -32.3472 -904.316 PRESSAVG: 3405700 716.406 93.0203 -174.815 93.0203 522.601 -18.6386 -156.89 -42.6763 -1195.77 GPRESSAVG: 3405700 730.722 99.8722 -180.233 99.4642 515.143 -27.252 -146.665 -33.8203 -1189.27 ENERGY: 3405700 6301.8182 12170.4009 4994.9731 236.8501 -113405.4818 1299.1830 1.8426 0.0000 35288.9649 -53111.4489 309.1800 -88400.4138 -52921.2912 308.7126 -11632.3083 203.0272 455636.6449 14.4110 18.8650 SMD 3405800 -14.2507 -3.2473 -28.2286 0 0 -156.82 PRESSURE: 3405800 -11935.5 279.205 36.8724 279.205 -12379.4 -70.0312 43.2317 -75.7497 -13426.6 GPRESSURE: 3405800 417.909 -90.3727 207.384 192.163 68.5048 -60.3309 198.661 -216.942 -1156.12 PRESSAVG: 3405800 721.747 153.144 -48.1728 153.144 340.814 10.1597 -34.9353 -2.54958 -1092.12 GPRESSAVG: 3405800 724.339 152.595 -60.3968 152.111 351.982 10.3764 -37.7155 -10.9742 -1087.47 ENERGY: 3405800 6446.6719 12242.8195 4956.2570 252.3810 -113221.1902 1181.1238 1.9166 0.0000 35117.6863 -53022.3340 307.6793 -88140.0204 -52839.3617 308.9867 -12580.5378 -223.2349 456564.7340 -9.8519 -3.7175 SMD 3405900 -14.7672 -3.46537 -28.7603 0 -0 27.5609 PRESSURE: 3405900 -11619.9 103.523 63.3644 103.523 -11913.7 200.911 55.7329 197.018 -13261.3 GPRESSURE: 3405900 842.554 105.994 69.8264 -34.5263 713.08 112.138 8.76845 181.769 -1034.05 PRESSAVG: 3405900 857.622 101.796 -52.5097 101.796 293.331 -39.1986 -53.2248 -42.9849 -1160.79 GPRESSAVG: 3405900 854.527 98.5315 -51.6423 102.009 286.475 -31.128 -55.3365 -42.7686 -1165.99 ENERGY: 3405900 6315.5209 12343.9016 5010.6325 243.4695 -113521.9806 1416.1115 1.2769 0.0000 35186.5243 -53004.5436 308.2824 -88191.0679 -52820.8537 309.2202 -12264.9454 173.8614 456167.3468 -3.2797 -8.3298 SMD 3406000 -15.198 -3.49232 -28.7458 0 -0 22.1492 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3406000 -11458.7 290.991 -96.833 290.991 -11741.3 -218.315 -102.955 -227.274 -13479.1 GPRESSURE: 3406000 983.854 134.29 -91.6084 43.4161 730.946 -87.7158 25.3 -112.319 -1099.48 PRESSAVG: 3406000 665.778 120.123 6.74177 120.123 408.007 26.8739 2.25708 20.5512 -1089.8 GPRESSAVG: 3406000 664.324 120.773 11.0622 122.351 399.005 21.5031 -1.2566 16.8496 -1094.5 TIMING: 3406000 CPU: 49267.8, 0.0231223/step Wall: 49267.8, 0.0231223/step, 24.7473 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3406000 6421.6463 12286.2286 5008.8656 257.9419 -113447.2812 1438.1769 1.2831 0.0000 35044.6861 -52988.4526 307.0397 -88033.1387 -52808.1028 309.3503 -12226.3520 205.1080 455682.6288 -5.3372 -10.3893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3406000 WRITING COORDINATES TO DCD FILE AT STEP 3406000 WRITING COORDINATES TO RESTART FILE AT STEP 3406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3406000 FINISHED WRITING RESTART VELOCITIES SMD 3406100 -14.8885 -3.18338 -28.7656 0 -0 28.6923 PRESSURE: 3406100 -11181.2 163.527 -237.416 163.527 -11910.5 15.1496 -237.201 -2.91703 -13193 GPRESSURE: 3406100 1110.41 239.328 -191.492 144.31 436.663 -128.804 -248.222 -134.905 -1309.12 PRESSAVG: 3406100 681.628 151.768 -44.3327 151.768 452.022 2.09274 -50.348 -5.61046 -1151.85 GPRESSAVG: 3406100 666.081 160.288 -47.4642 140.575 451.95 3.25272 -53.634 -4.84977 -1155.33 ENERGY: 3406100 6329.1582 12252.6016 4979.4975 256.3409 -113567.2483 1370.0896 2.5027 0.0000 35360.0912 -53016.9667 309.8031 -88377.0578 -52831.3952 309.4082 -12094.8674 79.3159 455755.0672 -6.0653 -12.4331 SMD 3406200 -14.3714 -2.91298 -28.7086 0 -0 8.54901 PRESSURE: 3406200 -11663.4 -205.496 107.279 -205.496 -12125.3 -84.9831 103.579 -80.114 -13469.3 GPRESSURE: 3406200 439.621 -152.183 -149.869 -135.726 8.10875 -200.254 122.005 82.4346 -1820.57 PRESSAVG: 3406200 773.298 106.362 -8.39533 106.362 301.488 -3.08322 -3.6833 -18.994 -1000.66 GPRESSAVG: 3406200 784.335 111.291 -4.75554 109.463 294.77 -3.62795 3.16213 -17.0225 -1005.03 ENERGY: 3406200 6442.7683 12267.3469 4960.4005 243.2560 -113392.8381 1150.3951 1.1938 0.0000 35262.8219 -53064.6555 308.9509 -88327.4774 -52882.5941 309.6350 -12419.3495 -457.6128 455944.2879 24.7094 24.6910 SMD 3406300 -13.9456 -3.43161 -28.7002 0 -0 5.26476 PRESSURE: 3406300 -10931.4 334.829 30.7492 334.829 -11339.1 176.92 34.5672 178.465 -12746.5 GPRESSURE: 3406300 869.144 430.545 122.129 492.051 465.199 145.623 205.401 -48.4245 -804.94 PRESSAVG: 3406300 664.664 122.934 107.499 122.934 329.898 17.6185 106.314 22.8662 -1079.54 GPRESSAVG: 3406300 665.384 116.481 106.553 113.962 335.329 13.6209 106.857 37.8274 -1068.23 ENERGY: 3406300 6400.8741 12173.0474 5007.9317 237.7887 -113671.2288 1568.9680 1.1974 0.0000 35190.9319 -53090.4896 308.3211 -88281.4215 -52900.0339 309.5385 -11672.3506 176.4678 456272.1142 -28.3248 -22.5042 SMD 3406400 -13.9095 -3.86149 -28.6126 0 0 -25.5141 PRESSURE: 3406400 -10954 110.848 -63.8571 110.848 -11774.3 -22.7538 -52.2439 -17.9619 -12665.4 GPRESSURE: 3406400 890.242 46.9834 68.968 85.4617 217.582 37.6188 44.0282 -134.192 -1037.66 PRESSAVG: 3406400 690.432 104.205 49.1743 104.205 331.024 12.7943 58.298 12.4192 -1098.99 GPRESSAVG: 3406400 692.296 104.704 39.2808 104.622 338 24.0148 62.3604 -6.65174 -1096.11 ENERGY: 3406400 6444.4572 12234.6780 4998.0921 238.2755 -113342.2452 1276.4555 1.5319 0.0000 35154.7359 -52994.0191 308.0039 -88148.7550 -52811.9269 309.4519 -11797.9194 23.3875 456048.0094 -25.8445 -21.9387 SMD 3406500 -14.0634 -3.32428 -28.7163 0 -0 10.1849 PRESSURE: 3406500 -11791.5 166.581 24.475 166.581 -12121.5 119.134 36.2784 113.059 -12946.2 GPRESSURE: 3406500 520.213 -73.145 -18.2219 -127.593 446.076 118.549 35.6817 -83.6934 -991.163 PRESSAVG: 3406500 573.658 181.064 15.5203 181.064 393.595 -41.0529 26.0237 -43.1464 -983.022 GPRESSAVG: 3406500 571.476 172.514 25.0735 175.107 405.094 -49.2482 13.9932 -41.4952 -987.806 ENERGY: 3406500 6426.8023 12229.3440 4955.6482 273.7931 -113663.2579 1442.0736 1.5732 0.0000 35274.2250 -53059.7983 309.0508 -88334.0234 -52874.3501 309.1889 -12286.4223 -8.2911 455464.0199 -5.2562 -3.7454 SMD 3406600 -14.2762 -2.8391 -28.9565 0 -0 93.2625 PRESSURE: 3406600 -11815.9 232.848 136.561 232.848 -11421.7 159.089 143.686 153.876 -13429.7 GPRESSURE: 3406600 870.147 97.4564 58.5819 91.1729 866.378 198.116 58.8825 199.494 -934.326 PRESSAVG: 3406600 545.228 79.8511 -0.174426 79.8511 477.158 69.2683 7.20723 61.7231 -1071.04 GPRESSAVG: 3406600 555.945 85.6152 -9.5363 81.5254 464.662 66.6524 4.71979 60.6737 -1068.9 ENERGY: 3406600 6399.2150 12113.3860 5017.2142 249.1784 -113622.2025 1498.6143 0.6314 0.0000 35308.7130 -53035.2502 309.3530 -88343.9632 -52848.0432 309.4084 -12222.4414 267.3994 455130.3753 -16.2188 -16.0975 SMD 3406700 -14.6207 -3.04602 -28.8985 0 -0 72.7961 PRESSURE: 3406700 -12295.4 121.55 22.4078 121.55 -12334.4 -353.303 22.9679 -370.23 -13329.2 GPRESSURE: 3406700 57.061 22.2952 -17.3159 60.2088 -7.72489 -115.53 99.6324 -101.428 -1262.54 PRESSAVG: 3406700 595.861 113.31 70.8459 113.31 549.171 23.7635 87.8789 -3.47386 -1005.11 GPRESSAVG: 3406700 584.475 113.112 73.7708 123.261 545.841 31.6726 100.497 6.23643 -1004.58 ENERGY: 3406700 6463.7343 12263.5377 4982.9819 250.8999 -113345.5818 1023.6373 0.8536 0.0000 35360.4565 -52999.4806 309.8063 -88359.9371 -52813.1749 309.7744 -12652.9903 -404.4016 456046.7126 46.6398 41.9123 SMD 3406800 -14.8368 -2.96867 -28.5707 0 0 -41.4481 PRESSURE: 3406800 -12090.7 -80.6509 -141.025 -80.6509 -12000.9 -226.321 -102.793 -294.286 -12911.8 GPRESSURE: 3406800 299.482 -88.6993 3.01643 -290.437 362.687 -153.815 89.7406 -307.857 -995.075 PRESSAVG: 3406800 491.062 41.7435 68.4422 41.7435 450.47 41.8556 66.6781 27.2025 -975.583 GPRESSAVG: 3406800 491.449 34.1258 81.1927 40.9278 448.461 52.5425 60.3975 16.1438 -983.336 ENERGY: 3406800 6366.2249 12269.3874 4978.3727 267.8689 -113460.8212 1122.1269 0.6432 0.0000 35323.4581 -53132.7391 309.4822 -88456.1973 -52946.3869 310.1813 -12334.4918 -110.9688 456167.4017 -11.3505 -14.4752 SMD 3406900 -14.4618 -2.98412 -28.8674 0 -0 61.2643 PRESSURE: 3406900 -11968.2 318.585 -81.6241 318.585 -11938 -501.421 -86.5444 -500.842 -12484.7 GPRESSURE: 3406900 354.224 150.96 -164.272 192.487 387.803 -93.5005 75.6293 -213.839 -868.002 PRESSAVG: 3406900 542.177 137.071 25.7674 137.071 384.501 166.724 42.7674 126.925 -1003.78 GPRESSAVG: 3406900 544.173 152.3 19.0697 139.526 385.734 163.244 48.0247 131.105 -1002.83 ENERGY: 3406900 6390.6443 12387.4617 4982.7223 243.4462 -113574.4137 1352.9132 1.0579 0.0000 35148.5402 -53067.6279 307.9496 -88216.1681 -52876.7517 309.7757 -12130.2964 -41.9914 456557.9282 -25.7008 -24.3076 SMD 3407000 -14.6094 -3.25502 -28.7751 0 -0 28.8798 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3407000 -11981.9 -149.455 -186.413 -149.455 -11614.6 16.8283 -188.845 31.2322 -13025.3 GPRESSURE: 3407000 330.196 -173.228 -192.59 -24.5005 492.43 77.5604 -105.077 185.11 -1113.15 PRESSAVG: 3407000 587.536 11.0335 110.809 11.0335 427.947 91.1088 109.262 93.6653 -996.231 GPRESSAVG: 3407000 583.961 8.57209 101.272 15.3292 427.839 89.5115 114.549 86.5357 -993.632 TIMING: 3407000 CPU: 49290.8, 0.0229353/step Wall: 49290.8, 0.0229353/step, 24.5408 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3407000 6287.4792 12166.9277 5044.2590 242.0568 -113195.9954 1029.3984 2.4252 0.0000 35382.3074 -53041.1416 309.9978 -88423.4491 -52844.0573 308.9425 -12207.2721 -96.8428 456109.7026 6.4174 6.0562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3407000 WRITING COORDINATES TO DCD FILE AT STEP 3407000 WRITING COORDINATES TO RESTART FILE AT STEP 3407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3407000 FINISHED WRITING RESTART VELOCITIES SMD 3407100 -14.6171 -3.44507 -28.7114 0 -0 6.39698 PRESSURE: 3407100 -11892.8 268.321 289.609 268.321 -11912.5 -11.6278 286.777 2.6884 -13077.3 GPRESSURE: 3407100 524.998 256.596 144.004 194.332 253.476 128.599 199.766 57.0987 -1020.39 PRESSAVG: 3407100 532.836 145.817 40.9887 145.817 450.201 109.331 38.2962 126.095 -998.795 GPRESSAVG: 3407100 541.708 143.924 50.768 142.026 447.737 107.407 33.7413 130.669 -995.582 ENERGY: 3407100 6323.0373 12366.9205 5052.9470 244.9328 -113447.9292 1204.7748 1.3550 0.0000 35244.1531 -53009.8087 308.7874 -88253.9618 -52827.0717 309.2407 -12294.2400 -80.6381 454947.1121 -5.2528 -2.0458 SMD 3407200 -14.4293 -3.43335 -28.6853 0 0 -3.0257 PRESSURE: 3407200 -11941.6 99.7124 -148.504 99.7124 -11501.6 219.634 -151.606 223.211 -13503 GPRESSURE: 3407200 650.056 -24.8247 -222.768 91.2032 492.297 261.108 -124.237 204.316 -1445.89 PRESSAVG: 3407200 552.531 25.8399 -3.41713 25.8399 435.266 64.9566 -9.00418 74.8261 -959.6 GPRESSAVG: 3407200 542.615 28.0559 -1.88699 28.1238 444.672 63.445 -5.93015 72.9143 -960.445 ENERGY: 3407200 6318.1973 12331.9013 5042.6379 239.4234 -113009.4935 923.0442 2.2383 0.0000 35135.4277 -53016.6234 307.8348 -88152.0511 -52830.5545 308.7875 -12315.3936 -101.1796 456124.2786 9.3987 8.9474 LDB: ============= START OF LOAD BALANCING ============== 49303 LDB: ============== END OF LOAD BALANCING =============== 49303 SMD 3407300 -14.5729 -3.14363 -28.9915 0 -0 102.989 PRESSURE: 3407300 -11964.4 -59.0876 15.4784 -59.0876 -11495.4 121.96 16.0769 111.625 -13064.1 GPRESSURE: 3407300 382.405 -96.5511 3.12498 -169.142 704.053 -79.971 158.284 132.547 -931.764 PRESSAVG: 3407300 559.165 102.818 -26.5476 102.818 535.213 99.5856 -27.1873 96.9167 -1031.54 GPRESSAVG: 3407300 561.485 112.855 -29.9597 84.2781 526.719 98.9139 -31.0373 92.3962 -1031.05 ENERGY: 3407300 6366.2027 12316.6162 5008.7907 233.6013 -113599.1342 1355.2076 1.4807 0.0000 35225.2233 -53092.0117 308.6215 -88317.2350 -52911.2303 309.1578 -12174.6272 51.5647 454884.7505 20.9451 19.0506 LDB: ============= START OF LOAD BALANCING ============== 49305.3 LDB: TIME 49305.3 LOAD: AVG 1.50412 MAX 1.54748 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2216 LDB: TIME 49305.3 LOAD: AVG 1.50412 MAX 1.54748 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2216 LDB: ============== END OF LOAD BALANCING =============== 49305.3 SMD 3407400 -14.6782 -2.81677 -28.89 0 -0 67.3979 PRESSURE: 3407400 -12014.3 -584.064 -112.868 -584.064 -11506.3 119.625 -56.7495 30.3595 -13307.2 GPRESSURE: 3407400 523.708 -280.225 23.4201 -349.873 827.989 227.707 69.7079 116.544 -877.009 PRESSAVG: 3407400 583.679 2.80552 -24.7937 2.80552 473.662 31.4939 -7.83099 -5.36944 -1072.36 GPRESSAVG: 3407400 586.295 -6.4253 -9.16792 19.9259 487.149 22.5364 -4.18203 9.29086 -1083.98 ENERGY: 3407400 6335.5381 12352.4863 5030.5357 241.0060 -113653.6730 1296.6203 2.5404 0.0000 35237.8519 -53157.0942 308.7321 -88394.9462 -52972.7782 309.9481 -12275.9335 158.2294 455733.7999 -5.0077 -3.5111 SMD 3407500 -14.3674 -3.1631 -29.1027 0 -0 140.943 PRESSURE: 3407500 -11080.1 157.137 -91.7626 157.137 -11754.1 163.99 -91.0411 157.669 -12801.1 GPRESSURE: 3407500 1126.76 290.94 -97.6742 256.508 715.764 177.329 56.5295 16.4053 -398.537 PRESSAVG: 3407500 542.451 0.0482625 99.4225 0.0482625 340.8 63.5964 114.876 35.5851 -842.836 GPRESSAVG: 3407500 537.866 -3.24559 89.2945 6.38828 332.603 73.3284 114.601 30.1135 -836.41 ENERGY: 3407500 6405.5494 12177.1436 5044.2466 256.3040 -113377.6169 1276.8457 2.4819 0.0000 35030.4444 -53184.6014 306.9150 -88215.0458 -53006.8358 308.8237 -11878.4495 481.3304 455534.9257 13.4716 11.3531 SMD 3407600 -14.5589 -3.05972 -28.4149 0 0 -98.3495 PRESSURE: 3407600 -11758.8 251.46 100.91 251.46 -12655.4 300.709 110.218 299.02 -12683.2 GPRESSURE: 3407600 460.506 127.156 21.6022 260.809 -80.5261 134.808 204.407 262.814 -760.068 PRESSAVG: 3407600 653.432 98.1218 72.2913 98.1218 247.958 42.3239 85.4731 24.6877 -825.366 GPRESSAVG: 3407600 660.334 93.3875 73.7188 91.2384 244.911 34.9023 89.2542 26.3689 -830.167 ENERGY: 3407600 6252.8160 12317.0000 5071.6065 266.1633 -113501.3654 1235.2624 2.1608 0.0000 35137.1030 -53219.2535 307.8494 -88356.3565 -53029.7335 308.7044 -12365.7915 -126.6960 456757.8475 25.3414 25.0262 SMD 3407700 -14.3016 -2.89116 -28.4761 0 0 -77.4386 PRESSURE: 3407700 -11477.2 -150.083 22.9359 -150.083 -12193.1 389.343 29.8417 380.282 -12455.6 GPRESSURE: 3407700 654.492 122.406 8.96943 -62.1437 414.491 208.59 -93.3629 131.249 -651.78 PRESSAVG: 3407700 585.345 121.63 101.087 121.63 294.597 73.4692 119.391 52.0871 -842.569 GPRESSAVG: 3407700 580.52 137.712 82.2372 112.643 297.239 69.8324 102.425 49.8755 -844.373 ENERGY: 3407700 6280.2940 12336.9379 5010.1681 252.7551 -113589.9767 1282.4804 2.1186 0.0000 35166.9163 -53258.3063 308.1106 -88425.2226 -53068.6091 309.0193 -12041.9918 139.0675 456557.8207 12.4576 11.1284 SMD 3407800 -14.4317 -3.06426 -28.9205 0 -0 76.601 PRESSURE: 3407800 -11517.8 -378.029 28.6532 -378.029 -12538.4 142.062 32.3954 125.116 -12977.7 GPRESSURE: 3407800 696.981 -259.663 216.021 -198.996 -3.58347 47.5253 196.591 -47.7071 -972.187 PRESSAVG: 3407800 713.043 26.421 61.1331 26.421 154.817 -78.3521 66.0131 -89.9124 -928.409 GPRESSAVG: 3407800 704.556 19.3466 78.2283 33.0737 156.379 -58.9698 71.1923 -88.902 -916.628 ENERGY: 3407800 6308.4206 12347.6414 4983.5402 258.9795 -113333.3637 1068.5676 2.3250 0.0000 35074.5655 -53289.3239 307.3015 -88363.8894 -53104.9129 308.2330 -12344.6217 -92.9299 455026.6013 -20.1829 -18.5644 SMD 3407900 -14.3348 -3.29054 -28.794 0 -0 32.3097 PRESSURE: 3407900 -11131.2 -64.8926 153.419 -64.8926 -11319.2 325.092 146.327 312.786 -12202.5 GPRESSURE: 3407900 1249.37 -176.871 41.6654 222.179 959.587 88.9046 73.8954 -18.1298 -164.964 PRESSAVG: 3407900 727.723 29.7334 -15.762 29.7334 310.561 79.224 -17.6664 62.7028 -984.012 GPRESSAVG: 3407900 737.112 31.2195 -20.2422 22.5399 304.631 66.7068 -2.10344 55.5076 -984.62 ENERGY: 3407900 6222.8022 12330.0231 5034.0173 263.3299 -113590.2224 1388.1618 2.1624 0.0000 35003.4184 -53346.3072 306.6782 -88349.7256 -53168.9845 307.7672 -11550.9579 681.3296 453835.0774 18.0906 19.0409 SMD 3408000 -14.2241 -3.55781 -28.8509 0 -0 51.7375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3408000 -11547.9 35.0969 19.7556 35.0969 -11975.3 86.9974 14.8508 76.8051 -13195.8 GPRESSURE: 3408000 966.827 228.98 -246.406 1.36876 248.573 61.7773 -142.141 -56.4439 -1049.11 PRESSAVG: 3408000 824.505 45.0153 -31.8875 45.0153 214.457 -21.2028 -37.7142 -32.5504 -998.608 GPRESSAVG: 3408000 815.945 44.3591 -37.0243 51.4762 215.339 -14.3576 -44.5193 -33.6473 -1004.3 TIMING: 3408000 CPU: 49313.9, 0.023111/step Wall: 49313.9, 0.023111/step, 24.7224 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3408000 6327.2396 12266.7262 5028.4844 243.9552 -113650.3022 1239.7511 1.9502 0.0000 35195.7191 -53346.4764 308.3630 -88542.1955 -53159.2147 308.2134 -12239.6691 55.4306 454334.4636 13.4516 8.9950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3408000 WRITING COORDINATES TO DCD FILE AT STEP 3408000 WRITING COORDINATES TO RESTART FILE AT STEP 3408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3408000 FINISHED WRITING RESTART VELOCITIES SMD 3408100 -14.1361 -3.30844 -28.9576 0 -0 88.4353 PRESSURE: 3408100 -11743.9 81.673 185.424 81.673 -12119.8 -76.1615 180.62 -97.0241 -13593.6 GPRESSURE: 3408100 405.468 92.7593 88.7199 89.7164 288.156 -124.453 66.0129 -25.5019 -1331.2 PRESSAVG: 3408100 661.555 42.1733 72.2668 42.1733 271.67 -61.5735 65.312 -82.643 -920.525 GPRESSAVG: 3408100 662.294 31.6551 80.7808 41.9431 276.62 -71.5678 62.6802 -64.8583 -918.775 ENERGY: 3408100 6297.9936 12259.9716 5020.1776 258.0701 -113603.6107 1113.8549 1.5982 0.0000 35302.1292 -53349.8155 309.2953 -88651.9447 -53165.7601 308.8408 -12485.7472 -212.5246 454604.0025 4.2334 6.7127 SMD 3408200 -14.0066 -3.48689 -29.1818 0 -0 165.991 PRESSURE: 3408200 -11159.4 294.845 178.477 294.845 -11745.4 217.392 178.808 201.345 -13068.6 GPRESSURE: 3408200 963.859 96.6582 72.4076 280.426 631.81 359.446 116.033 154.121 -1088.46 PRESSAVG: 3408200 707.084 108.974 25.9063 108.974 364.141 40.674 24.1002 22.3359 -1009.89 GPRESSAVG: 3408200 713.721 108.267 27.7824 103.41 364.225 49.6318 33.7953 17.7986 -1013.4 ENERGY: 3408200 6390.5106 12297.1597 5069.5627 239.6638 -113665.1316 1221.5209 0.9667 0.0000 35161.1736 -53284.5736 308.0603 -88445.7473 -53107.0405 309.0426 -11991.1571 169.0680 454957.4463 20.4433 21.5147 SMD 3408300 -13.9824 -3.32044 -28.9542 0 -0 86.5631 PRESSURE: 3408300 -11948.9 233.254 141.618 233.254 -11776.9 -372.212 142.347 -382.293 -13448.8 GPRESSURE: 3408300 480.179 71.1892 58.7957 -78.9749 299.378 -183.245 180.998 -90.1481 -1358.42 PRESSAVG: 3408300 749.67 53.5571 103.315 53.5571 452.436 3.20055 104.199 -11.441 -1121.26 GPRESSAVG: 3408300 753.367 54.4745 96.0473 64.256 452.659 5.59857 97.8667 -23.039 -1119.91 ENERGY: 3408300 6354.0279 12305.4837 4982.1224 232.8773 -113599.7801 1216.7336 1.5592 0.0000 35310.6287 -53196.3472 309.3698 -88506.9760 -53001.8390 309.5100 -12391.5355 -192.9556 455101.5744 26.9494 28.7049 SMD 3408400 -14.093 -3.93443 -28.5755 0 0 -45.3359 PRESSURE: 3408400 -11790.7 28.6138 461.886 28.6138 -11682.8 92.0367 457.114 80.0161 -13097.2 GPRESSURE: 3408400 752.265 -130.331 448.461 -41.2983 362.25 65.5118 347.273 272.777 -1010.13 PRESSAVG: 3408400 729.348 138.743 90.0858 138.743 381.964 54.6266 88.744 42.3207 -1087.2 GPRESSAVG: 3408400 727.17 142.071 98.4489 135.581 384.476 48.9927 87.8646 48.38 -1086.94 ENERGY: 3408400 6432.5138 12126.6080 4987.3884 239.8796 -113612.4433 1213.6394 1.9307 0.0000 35504.2730 -53106.2103 311.0664 -88610.4833 -52922.1298 309.7114 -12190.2232 34.7960 454125.8320 8.0365 8.2354 SMD 3408500 -14.3797 -3.57274 -28.6441 0 0 -21.8487 PRESSURE: 3408500 -11572 164.093 276.966 164.093 -11745.3 0.592605 277.273 -6.89653 -12862.9 GPRESSURE: 3408500 1023.01 53.4311 73.5016 10.9302 481.416 -55.6822 149.849 -13.0572 -661.469 PRESSAVG: 3408500 765.19 52.1297 119.478 52.1297 318.587 120.968 118.074 109.4 -1035.68 GPRESSAVG: 3408500 760.682 50.43 120.709 54.9595 322.457 115.81 104.414 106.1 -1030.99 ENERGY: 3408500 6377.9861 12378.3657 4984.0936 240.3148 -113638.3089 1417.5511 0.8578 0.0000 35149.6409 -53089.4991 307.9593 -88239.1400 -52908.4297 309.7192 -12060.0865 280.9853 454596.3040 16.0308 17.3833 SMD 3408600 -14.6277 -3.43687 -29.0585 0 -0 121.772 PRESSURE: 3408600 -11598.5 77.4564 141.275 77.4564 -11779.4 -188.074 137.471 -191.367 -12835.3 GPRESSURE: 3408600 574.884 -44.5195 -53.4673 -90.6758 489.183 -208.253 -48.2102 -117.06 -909.719 PRESSAVG: 3408600 679.237 50.6876 38.5174 50.6876 302.73 50.6402 35.7235 42.0638 -1060.34 GPRESSAVG: 3408600 677.632 54.9519 23.5723 51.1855 291.957 60.1898 54.0077 30.7598 -1060.5 ENERGY: 3408600 6375.4870 12351.9474 5012.3868 244.8880 -113504.6599 1248.3190 1.4210 0.0000 35180.6148 -53089.5961 308.2307 -88270.2109 -52903.3709 309.1010 -12071.0635 51.4491 454913.7528 -26.1232 -30.3042 SMD 3408700 -15.1691 -3.93104 -28.5478 0 0 -55.9876 PRESSURE: 3408700 -11266.3 90.7876 472.568 90.7876 -11510.5 -54.0492 474.627 -51.61 -12747.4 GPRESSURE: 3408700 962.773 60.2552 282.432 12.0949 677.321 -63.3359 114.735 -58.8382 -531.459 PRESSAVG: 3408700 771.249 62.7636 89.303 62.7636 308.88 -97.2407 87.5907 -93.879 -1050.43 GPRESSAVG: 3408700 779.314 66.6133 98.5904 59.438 318.186 -98.8456 77.5494 -90.4025 -1058.89 ENERGY: 3408700 6304.8713 12190.1524 5024.6016 249.2611 -113594.5708 1384.6339 0.8974 0.0000 35292.0415 -53148.1117 309.2069 -88440.1531 -52963.1894 309.9700 -11841.4037 369.5451 454838.1850 9.8986 12.8695 SMD 3408800 -15.189 -4.23173 -28.2403 0 0 -163.185 PRESSURE: 3408800 -11919.8 318.315 -100.334 318.315 -12695.1 -465.148 -97.4416 -457.873 -14001.2 GPRESSURE: 3408800 378.356 298.809 -164.494 73.6335 20.5323 -229.931 -105.542 -233.442 -1673.08 PRESSAVG: 3408800 694.248 7.64076 -8.21186 7.64076 369.758 -47.7355 -6.54885 -42.6445 -1047.08 GPRESSAVG: 3408800 689.777 -0.531847 -3.27467 8.35949 367.095 -53.2804 -1.49597 -33.8384 -1034.88 ENERGY: 3408800 6383.7717 12279.7029 5058.7683 252.6887 -113598.7312 1196.7657 0.8533 0.0000 35284.6208 -53141.5598 309.1419 -88426.1806 -52954.8652 309.3850 -12872.0582 -424.7291 455472.0483 5.6436 7.3295 SMD 3408900 -15.0364 -4.14441 -28.2472 0 0 -161.114 PRESSURE: 3408900 -11703.2 29.1032 226.149 29.1032 -11551.2 -96.5685 227.16 -89.9646 -13439.4 GPRESSURE: 3408900 872.051 4.53539 55.0995 158.759 838.19 -158.065 99.6992 37.7188 -1101.99 PRESSAVG: 3408900 705.168 -106.678 108.163 -106.678 379.255 -83.6001 111.894 -75.9246 -1088.33 GPRESSAVG: 3408900 704.125 -102.178 108.132 -120.319 377.009 -71.7049 103.454 -79.1216 -1087.69 ENERGY: 3408900 6393.9313 12219.9592 5005.1960 247.0029 -113704.8597 1419.9579 0.9854 0.0000 35247.3604 -53170.4667 308.8155 -88417.8271 -52979.8989 309.3392 -12231.2713 202.7513 454606.6228 -1.3033 -2.1850 SMD 3409000 -14.6952 -3.8469 -28.1093 0 0 -209.36 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3409000 -11482 -124.924 128.341 -124.924 -11851.2 -59.6726 129.527 -61.7927 -12915.5 GPRESSURE: 3409000 825.214 105.733 253.871 87.2124 516.295 -178.002 194.549 18.3396 -522.414 PRESSAVG: 3409000 614.866 -64.8579 -58.3498 -64.8579 376.114 18.6542 -57.3445 23.8649 -1047.06 GPRESSAVG: 3409000 622.642 -58.7053 -63.6494 -53.8837 369.357 15.0686 -53.8703 33.9697 -1051.63 TIMING: 3409000 CPU: 49336.9, 0.0230488/step Wall: 49336.9, 0.0230488/step, 24.6494 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3409000 6456.7620 12254.8049 5033.4080 254.4926 -113724.4487 1242.9792 1.3145 0.0000 35315.7885 -53164.8988 309.4150 -88480.6873 -52979.3352 309.7055 -12082.9069 273.0317 454784.4845 -18.6927 -19.8782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3409000 WRITING COORDINATES TO DCD FILE AT STEP 3409000 WRITING COORDINATES TO RESTART FILE AT STEP 3409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3409000 FINISHED WRITING RESTART VELOCITIES SMD 3409100 -14.7918 -3.41091 -28.5672 0 0 -50.6409 PRESSURE: 3409100 -11848.2 -42.1346 -141.988 -42.1346 -12642.2 77.4312 -151.237 75.2165 -13426.4 GPRESSURE: 3409100 418.17 -111.716 -65.0846 138.538 -112.038 65.1527 -102.389 92.1659 -1085.78 PRESSAVG: 3409100 816.245 -105.103 59.8415 -105.103 301.297 117.608 54.2426 116.125 -1059.94 GPRESSAVG: 3409100 809.09 -102.304 58.8216 -109.749 307.832 115.095 57.7009 104.88 -1068.58 ENERGY: 3409100 6412.0212 12260.7765 5003.1062 249.3477 -113622.4406 1308.0670 2.1623 0.0000 35247.6409 -53139.3188 308.8179 -88386.9597 -52949.7934 309.0786 -12638.9347 -259.8811 454800.9365 19.2021 16.1131 SMD 3409200 -14.8043 -3.39369 -29.0289 0 -0 109.399 PRESSURE: 3409200 -11652.1 200.995 -372.668 200.995 -13000.1 5.03962 -381.868 1.60229 -13651.4 GPRESSURE: 3409200 402.317 -78.9009 -166.092 200.765 -475.298 28.1557 -227.04 -32.2614 -1334.77 PRESSAVG: 3409200 888.433 -55.7115 -4.75306 -55.7115 248.649 -52.5334 -15.5696 -57.3489 -1032.72 GPRESSAVG: 3409200 885.189 -67.9037 -4.82184 -57.4792 249.246 -40.3653 -10.1321 -63.1832 -1029.89 ENERGY: 3409200 6549.3214 12315.8301 4947.6668 267.6883 -113520.8525 1050.7555 1.3997 0.0000 35264.0469 -53124.1438 308.9616 -88388.1907 -52938.7134 309.5103 -12767.8764 -469.2502 455292.3249 34.7883 34.8473 SMD 3409300 -14.678 -3.41816 -28.8552 0 -0 48.7153 PRESSURE: 3409300 -11376.1 110.143 -49.8022 110.143 -11624.6 112.451 -59.3485 109.897 -12645.4 GPRESSURE: 3409300 996.395 248.137 62.99 129.994 690.69 447.798 -98.0913 395.383 -497.101 PRESSAVG: 3409300 710.568 24.1435 -43.7802 24.1435 293.332 35.7439 -52.4871 33.402 -1035.58 GPRESSAVG: 3409300 715.252 26.6465 -46.1937 37.9211 288.068 29.8067 -66.4596 37.0724 -1036.59 ENERGY: 3409300 6316.6683 12197.8126 4984.0676 256.3928 -113975.5628 1540.5037 1.5629 0.0000 35547.2282 -53131.3267 311.4427 -88678.5549 -52950.5459 310.2538 -11882.0138 396.6614 453936.2661 -10.5602 -11.0906 SMD 3409400 -13.9279 -3.42556 -28.9756 0 -0 90.1677 PRESSURE: 3409400 -11586.7 39.1681 -356.008 39.1681 -12312.2 50.0402 -361.722 57.1906 -13064.9 GPRESSURE: 3409400 606.825 44.0612 52.3016 25.5733 71.3868 136.937 -144.357 392.483 -904.584 PRESSAVG: 3409400 688.752 17.1781 -55.8977 17.1781 260.504 -19.4338 -64.648 -15.7336 -1015.77 GPRESSAVG: 3409400 693.292 21.9892 -54.9803 14.4872 252.256 -35.2849 -51.2097 -5.70546 -1007.1 ENERGY: 3409400 6417.9121 12307.9107 4968.8557 255.2607 -113344.5176 1099.0436 0.9840 0.0000 35060.6290 -53233.9217 307.1794 -88294.5507 -53049.9949 309.2248 -12321.2728 -75.4573 455427.6600 -22.1720 -20.5185 SMD 3409500 -13.7292 -3.14092 -28.7035 0 0 -4.67281 PRESSURE: 3409500 -11704.1 -351.869 -209.028 -351.869 -12331.6 13.5258 -215.622 19.7688 -13096.6 GPRESSURE: 3409500 835.354 -336.908 21.222 -269.425 -174.363 195.858 -91.9362 194.242 -1118.18 PRESSAVG: 3409500 762.804 9.44381 50.4312 9.44381 332.03 66.2664 45.0084 73.7993 -960.633 GPRESSAVG: 3409500 760.118 8.44977 57.3343 -1.44857 341.776 73.787 43.7489 69.0082 -967.938 ENERGY: 3409500 6367.3174 12088.6105 4928.4373 245.6441 -113484.6707 1252.2837 1.8751 0.0000 35317.0616 -53283.4409 309.4261 -88600.5025 -53094.1323 308.4367 -12377.3871 -152.3976 455534.2998 44.7340 44.6520 SMD 3409600 -13.6418 -3.26886 -28.7473 0 -0 10.1726 PRESSURE: 3409600 -12374.5 -273.413 -120.753 -273.413 -12016.8 -159.306 -122.236 -154.992 -12914.4 GPRESSURE: 3409600 300.707 -180.365 -138.456 -89.0578 190.91 -9.96654 63.3435 43.0051 -794.032 PRESSAVG: 3409600 591.07 -14.7368 25.6698 -14.7368 163.392 -107.492 21.0631 -101.633 -849.106 GPRESSAVG: 3409600 598.785 -16.0442 14.4981 -14.1442 162.718 -101.149 17.9369 -101.571 -851.756 ENERGY: 3409600 6463.5334 12286.0828 4969.5589 269.9378 -113622.8474 1407.5470 1.3290 0.0000 35009.3607 -53215.4979 306.7302 -88224.8586 -53035.2870 308.2686 -12435.2340 -100.8050 454852.0922 -31.5481 -30.0845 SMD 3409700 -14.0443 -3.47695 -29.2282 0 -0 176.907 PRESSURE: 3409700 -11694.7 -110.935 54.6487 -110.935 -12329.6 -380.287 54.2805 -379.107 -13231.6 GPRESSURE: 3409700 567.479 -75.0677 226.835 -147.814 110.302 -320.134 213.321 -233.547 -1087.35 PRESSAVG: 3409700 768.176 37.9338 66.8361 37.9338 271.179 -152.765 64.3056 -147.754 -992.107 GPRESSAVG: 3409700 760.37 31.0763 59.051 37.2936 277.877 -156.608 61.3914 -140.472 -986.258 ENERGY: 3409700 6461.9758 12322.5814 4999.0208 255.9960 -113538.3592 1347.9892 0.7672 0.0000 35039.2813 -53110.7475 306.9924 -88150.0288 -52935.4885 309.0645 -12418.6310 -136.5224 454629.4771 15.7490 17.3299 SMD 3409800 -14.2415 -4.14659 -28.8787 0 -0 55.1374 PRESSURE: 3409800 -11806.5 417.446 -2.52967 417.446 -12287.5 -405.122 -5.64909 -403.927 -12953.1 GPRESSURE: 3409800 690.336 32.7887 66.2101 181.377 -9.05592 -312.04 147.42 -379.039 -1088.94 PRESSAVG: 3409800 791.338 -19.1963 -17.4113 -19.1963 238.599 -113.365 -22.4393 -112.034 -958.037 GPRESSAVG: 3409800 791.384 -24.3437 -11.2738 -18.0821 224.84 -114.135 -25.4392 -111.26 -959.525 ENERGY: 3409800 6352.1012 12218.7084 4977.1414 253.6712 -113155.7737 1032.0887 0.8516 0.0000 35211.2045 -53110.0067 308.4987 -88321.2112 -52924.8725 308.5023 -12349.0348 -135.8874 455614.5256 23.9665 18.8996 SMD 3409900 -14.4259 -4.51249 -28.7561 0 -0 12.194 PRESSURE: 3409900 -11158.6 335.109 -71.7926 335.109 -11717.1 166.985 -61.0185 166.831 -12763.2 GPRESSURE: 3409900 1351.96 87.6975 103.845 217.43 620.753 152.44 30.8793 34.8512 -798.03 PRESSAVG: 3409900 763.06 -30.543 86.0749 -30.543 267.594 30.3838 91.289 32.5973 -1092.06 GPRESSAVG: 3409900 761.361 -24.4826 92.7515 -28.1854 272.498 31.2759 92.8629 15.3026 -1095.61 ENERGY: 3409900 6438.6049 12238.7886 4997.7359 260.0623 -113714.7564 1564.8517 1.1223 0.0000 35166.4804 -53047.1104 308.1068 -88213.5907 -52861.6222 308.6750 -11879.6531 391.5622 453947.8430 -20.4694 -20.5840 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3410000 -14.6484 -4.41481 -28.7739 0 -0 18.0261 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3410000 -11488.8 231.552 13.8228 231.552 -12058.6 20.2905 28.1012 17.8379 -13402.5 GPRESSURE: 3410000 694.994 65.0136 -177.247 -32.1144 309.301 185.947 -36.1837 99.7301 -1423.66 PRESSAVG: 3410000 719.898 54.1084 -119 54.1084 377.81 76.9415 -106.962 74.6578 -1127.32 GPRESSAVG: 3410000 719.238 49.8435 -130.283 67.1575 378.821 70.4874 -105.285 80.6977 -1124.9 TIMING: 3410000 CPU: 49359.8, 0.0228722/step Wall: 49359.8, 0.0228722/step, 24.4542 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410000 6423.9928 12228.8203 4960.8457 264.5365 -113422.8480 1165.3844 2.4509 0.0000 35341.1406 -53035.6768 309.6371 -88376.8174 -52847.4834 309.4290 -12316.6358 -139.7897 454671.4972 -9.8702 -8.9481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3410000 WRITING COORDINATES TO DCD FILE AT STEP 3410000 WRITING COORDINATES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART VELOCITIES SMD 3410100 -14.6601 -4.55741 -28.628 0 0 -32.9888 PRESSURE: 3410100 -11148.7 457.418 116.25 457.418 -11630.8 51.7955 122.085 43.9634 -12723.1 GPRESSURE: 3410100 810.695 105.596 -140.594 67.0058 560.624 271.095 -28.3015 205.155 -649.501 PRESSAVG: 3410100 700.521 58.8961 -21.246 58.8961 318.598 11.0031 -10.7171 4.35766 -1070.84 GPRESSAVG: 3410100 701.146 67.5391 -22.2579 45.5945 313.937 17.6527 -3.43318 16.7683 -1064.12 ENERGY: 3410100 6346.3918 12340.6823 4941.7700 256.9467 -113474.8425 1185.4466 1.0614 0.0000 35291.9460 -53110.5977 309.2061 -88402.5437 -52923.9373 309.2045 -11834.1880 240.6059 454470.1629 -17.2392 -16.3472 SMD 3410200 -14.5571 -4.14853 -28.8669 0 -0 49.6505 PRESSURE: 3410200 -11093.1 258.41 150.837 258.41 -11790.9 -252.869 148.875 -246.493 -12855.9 GPRESSURE: 3410200 969.678 230.193 -47.5353 -83.5926 538.043 -122.667 112.845 -127.916 -740.513 PRESSAVG: 3410200 771.524 42.1397 151.067 42.1397 310.379 -41.1985 154.448 -40.4436 -1039.39 GPRESSAVG: 3410200 773.362 37.4332 145.963 43.116 313.862 -44.3813 145.593 -47.4631 -1046.97 ENERGY: 3410200 6366.9283 12394.0576 4955.4780 263.6447 -113457.2788 1337.1393 1.2420 0.0000 35060.4804 -53078.3085 307.1781 -88138.7889 -52893.7173 308.8753 -11913.3076 255.7357 454497.4856 14.1719 13.4186 SMD 3410300 -14.7835 -3.95818 -29.1422 0 -0 144.922 PRESSURE: 3410300 -12092.4 83.6902 307.292 83.6902 -12245.3 -170.888 306.416 -161.237 -13681.4 GPRESSURE: 3410300 226.856 47.8097 164.975 -1.09327 -31.8925 -177.9 210.404 5.11976 -1434.81 PRESSAVG: 3410300 744.199 34.0025 52.4171 34.0025 362.929 -120.177 48.9866 -115.938 -1129.63 GPRESSAVG: 3410300 744.109 35.9166 68.8212 39.0106 362.822 -115.756 49.8839 -122.224 -1120.63 ENERGY: 3410300 6369.9947 12318.5842 4989.9173 260.1049 -113352.4735 1095.9268 2.0301 0.0000 35182.4696 -53133.4457 308.2469 -88315.9153 -52943.3969 309.2326 -12673.0403 -413.2828 454762.7114 -7.4995 -4.5674 SMD 3410400 -14.8855 -4.29076 -28.9337 0 -0 72.1384 PRESSURE: 3410400 -11638.7 282.836 189.989 282.836 -12362 182.57 195.126 186.963 -13568.5 GPRESSURE: 3410400 593.898 -37.8642 95.316 117.516 119.024 131.85 -4.38658 134.072 -1518.88 PRESSAVG: 3410400 625.304 39.5393 78.3546 39.5393 369.998 -4.14865 79.7141 4.32134 -1001.82 GPRESSAVG: 3410400 631.363 32.6013 78.6259 37.1611 376.528 -13.6095 84.1262 11.4831 -1016.09 ENERGY: 3410400 6450.9801 12264.2570 4994.6528 264.9195 -113464.1172 1182.5998 0.7531 0.0000 35147.9691 -53157.9858 307.9446 -88305.9549 -52971.7185 309.2419 -12523.0784 -268.6517 454589.8504 -2.1727 -2.7342 SMD 3410500 -14.0942 -3.72164 -29.035 0 -0 107.007 PRESSURE: 3410500 -11916.6 162.109 -71.0646 162.109 -12339.8 83.7031 -70.7208 76.4295 -13735.1 GPRESSURE: 3410500 564.983 -12.6592 -17.0074 -10.4666 128.108 -21.3354 -16.7003 89.0198 -1280.68 PRESSAVG: 3410500 736.81 8.11329 30.2432 8.11329 304.543 30.8362 32.4939 27.3437 -957.275 GPRESSAVG: 3410500 732.836 12.5908 29.914 8.36996 299.469 40.0456 29.3985 19.4597 -942.62 ENERGY: 3410500 6393.4813 12267.2684 4947.6817 286.7358 -113177.0470 1032.3289 0.5859 0.0000 35070.9875 -53177.9776 307.2702 -88248.9650 -52992.2817 308.8009 -12663.8433 -195.8634 454569.0319 28.0260 29.8951 SMD 3410600 -13.8494 -3.5003 -28.7454 0 -0 6.05568 PRESSURE: 3410600 -11056.9 106.363 -25.6777 106.363 -11517.8 -185.259 -27.9194 -196.533 -12947.6 GPRESSURE: 3410600 1479.29 -61.2564 -4.7234 -106.837 959.467 -62.9832 -164.768 -128.834 -595.038 PRESSAVG: 3410600 698.24 28.7082 -46.5819 28.7082 284.442 -51.61 -48.4353 -57.7088 -1017.8 GPRESSAVG: 3410600 695.12 34.1316 -44.8474 33.4323 282.456 -50.3275 -39.428 -46.6446 -1026.04 ENERGY: 3410600 6344.7967 12223.0497 4985.0630 255.9441 -113658.4993 1464.3376 1.0013 0.0000 35196.9408 -53187.3660 308.3737 -88384.3068 -53003.1677 308.3498 -11840.7557 614.5743 453411.8986 -11.7064 -16.1557 SMD 3410700 -13.663 -3.88217 -28.6771 0 0 -18.0451 PRESSURE: 3410700 -12003.3 38.8595 -91.5228 38.8595 -11894.7 -8.6444 -92.1055 -25.6968 -13374.8 GPRESSURE: 3410700 566.396 177.377 32.3004 -1.74414 562.432 -161.056 -202.147 -86.1228 -1080.54 PRESSAVG: 3410700 732.139 61.72 -115.004 61.72 370.524 -55.5902 -115.497 -69.9741 -1086.95 GPRESSAVG: 3410700 730.202 52.199 -119.78 51.8148 368.141 -58.2187 -113.057 -70.1641 -1091.32 ENERGY: 3410700 6502.6907 12151.9574 4985.5084 233.5057 -113609.4108 1276.1061 1.3989 0.0000 35343.2343 -53115.0092 309.6554 -88458.2435 -52931.8325 309.4577 -12424.2727 16.0950 454382.1858 5.2392 2.3399 SMD 3410800 -13.5652 -3.69246 -28.9131 0 -0 63.5962 PRESSURE: 3410800 -11492.3 -349.527 299.327 -349.527 -11938.3 -45.1288 297.271 -57.1945 -13604.7 GPRESSURE: 3410800 604.622 -279.207 214.284 -96.0858 449.209 -186.169 112.471 -241.391 -1471.82 PRESSAVG: 3410800 737.341 32.5672 45.1929 32.5672 384.09 -24.1555 43.6235 -38.9663 -1155.23 GPRESSAVG: 3410800 732.516 46.7513 37.6957 36.1965 387.586 -29.6351 34.6058 -53.1079 -1146.57 ENERGY: 3410800 6436.0564 12304.4880 5041.2926 269.7249 -113591.3312 1303.2285 1.0200 0.0000 35123.3462 -53112.1744 307.7289 -88235.5207 -52928.1841 309.2620 -12345.1003 -139.3287 455493.9042 -11.2652 -8.8217 SMD 3410900 -13.968 -3.84471 -28.7767 0 -0 15.8654 PRESSURE: 3410900 -11230.3 132.931 -87.7741 132.931 -11997.7 -204.725 -92.4625 -216.747 -12461.3 GPRESSURE: 3410900 928.556 -147.4 -211.714 101.106 372.738 -256.193 -72.072 -338.731 -729.594 PRESSAVG: 3410900 784.835 48.6734 -23.8402 48.6734 364.621 -23.6404 -26.7439 -32.6824 -1186.37 GPRESSAVG: 3410900 789.117 44.4808 -24.8502 54.2872 367.048 -21.4186 -19.4927 -22.842 -1186.99 ENERGY: 3410900 6474.9891 12258.3584 5011.6870 246.7560 -113561.6037 1307.0385 1.8096 0.0000 35164.7894 -53096.1756 308.0920 -88260.9650 -52915.5005 309.5415 -11896.4383 190.5666 454797.2154 -12.3059 -10.2756 SMD 3411000 -13.5307 -4.03573 -28.8711 0 -0 48.3236 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3411000 -12016.9 -39.2864 -75.56 -39.2864 -12082.6 -112.63 -81.3337 -121.361 -13014.1 GPRESSURE: 3411000 501.916 -139.597 -119.195 -134.865 292.441 -87.7192 45.6784 -285.051 -1345.23 PRESSAVG: 3411000 743.35 91.0777 109.615 91.0777 363.146 13.7742 104.309 4.28097 -1185.22 GPRESSAVG: 3411000 742.266 79.4957 116.788 77.8156 364.082 24.0793 107.007 -5.71586 -1183.65 TIMING: 3411000 CPU: 49382.7, 0.0228908/step Wall: 49382.7, 0.0228908/step, 24.4677 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3411000 6471.1130 12289.5748 4920.3653 250.9887 -113729.6361 1301.9431 1.3038 0.0000 35283.3347 -53211.0127 309.1306 -88494.3474 -53020.9846 309.3645 -12371.1743 -183.6247 454766.1970 -26.2421 -25.7679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3411000 WRITING COORDINATES TO DCD FILE AT STEP 3411000 WRITING COORDINATES TO RESTART FILE AT STEP 3411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3411000 FINISHED WRITING RESTART VELOCITIES SMD 3411100 -13.7047 -4.11706 -28.4608 0 0 -94.5778 PRESSURE: 3411100 -11281.3 93.1426 -15.7686 93.1426 -11655.9 81.0897 -17.1133 84.3181 -12997.5 GPRESSURE: 3411100 977.043 164.673 59.5025 81.4507 601.057 -49.1683 143.682 -2.44593 -941.433 PRESSAVG: 3411100 689.517 -36.3049 214.907 -36.3049 426.896 45.9693 211.326 42.4106 -1161.98 GPRESSAVG: 3411100 693.168 -41.2737 213.646 -24.2186 422.542 40.7458 203.838 52.3701 -1159.77 ENERGY: 3411100 6278.9182 12203.3893 4990.9904 256.7573 -113533.1689 1291.1521 0.9793 0.0000 35253.6625 -53257.3198 308.8707 -88510.9823 -53074.3494 309.4218 -11978.2061 212.2224 454920.7792 -15.1891 -14.6875 SMD 3411200 -13.7932 -3.83387 -28.756 0 -0 7.657 PRESSURE: 3411200 -11761.7 -127.483 328.711 -127.483 -11744 62.0874 328.225 70.0392 -13793.6 GPRESSURE: 3411200 651.787 -75.9061 336.269 -73.8952 448.729 7.55348 251.518 180.436 -1497.07 PRESSAVG: 3411200 733.414 2.99981 109.069 2.99981 358.421 26.0355 109.734 30.6322 -1055.44 GPRESSAVG: 3411200 739.713 12.4053 98.2845 11.5223 355.98 23.4833 107.447 26.7733 -1061.55 ENERGY: 3411200 6421.2047 12209.8172 4954.7744 258.7885 -113604.6613 1175.2323 1.2386 0.0000 35266.3943 -53317.2114 308.9822 -88583.6057 -53133.3274 309.4552 -12433.0951 -132.1840 454847.6198 12.1306 11.3798 LDB: ============= START OF LOAD BALANCING ============== 49394.9 LDB: ============== END OF LOAD BALANCING =============== 49394.9 SMD 3411300 -13.5133 -3.33102 -29.1317 0 -0 137.809 PRESSURE: 3411300 -11541.2 151.602 75.0285 151.602 -12330.9 121.84 71.5053 128.532 -13656.4 GPRESSURE: 3411300 731.579 -49.4479 146.861 164.513 -8.85535 127.045 -10.3696 253.91 -1369.1 PRESSAVG: 3411300 652.651 -34.0316 112.046 -34.0316 365.322 145.895 109.31 155.62 -1000.88 GPRESSAVG: 3411300 651.031 -31.7813 130.447 -39.5886 374.188 159.665 112.402 149.533 -1004.34 ENERGY: 3411300 6468.8193 12303.3631 4939.1466 243.9238 -113461.1075 1155.3983 1.4403 0.0000 35034.4895 -53314.5266 306.9504 -88349.0161 -53137.2464 309.3153 -12509.5020 -215.4603 454327.6887 5.6976 6.9587 LDB: ============= START OF LOAD BALANCING ============== 49397.2 LDB: TIME 49397.2 LOAD: AVG 1.51443 MAX 1.56069 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23086 LDB: TIME 49397.2 LOAD: AVG 1.51443 MAX 1.56069 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23086 LDB: ============== END OF LOAD BALANCING =============== 49397.2 SMD 3411400 -12.9401 -3.74775 -28.9171 0 -0 62.9098 PRESSURE: 3411400 -12004.1 40.3966 119.219 40.3966 -12417.2 -150.983 118.102 -151.494 -13715.3 GPRESSURE: 3411400 515.788 -12.9913 -76.4906 196.94 49.5568 15.1804 -237.392 -89.8946 -1543.94 PRESSAVG: 3411400 685.573 -7.5337 152.758 -7.5337 387.324 -20.7202 148.774 -19.193 -1066.81 GPRESSAVG: 3411400 677.525 -10.1464 152.747 -6.56595 382.333 -42.1704 134.186 -2.26596 -1060.84 ENERGY: 3411400 6416.3214 12243.1694 4979.0608 240.4636 -113483.3842 1032.3114 1.3070 0.0000 35275.8475 -53294.9032 309.0650 -88570.7507 -53114.3213 308.3460 -12712.1848 -326.1983 455276.4422 2.0275 -0.3263 SMD 3411500 -13.3075 -3.45911 -28.1791 0 0 -193.816 PRESSURE: 3411500 -11818.1 -80.9858 78.2904 -80.9858 -11793.1 28.5659 85.707 24.8371 -12977.8 GPRESSURE: 3411500 682.919 107.043 -69.4708 95.2359 518.234 51.95 150.035 40.6132 -1054.64 PRESSAVG: 3411500 710.495 -40.4014 66.5276 -40.4014 390.293 36.2422 69.3464 31.4092 -1050.22 GPRESSAVG: 3411500 707.628 -41.1931 63.6965 -41.3825 400.889 46.0944 78.1606 24.6538 -1057.8 ENERGY: 3411500 6464.4480 12215.9884 4967.5752 256.1589 -113575.4287 1296.2116 1.1229 0.0000 35064.3735 -53309.5501 307.2122 -88373.9236 -53128.1099 308.6102 -12196.3220 48.8362 454829.0987 16.8551 16.9063 SMD 3411600 -13.8024 -3.58276 -28.7953 0 -0 19.9042 PRESSURE: 3411600 -11335.6 72.2574 -44.5455 72.2574 -11753.7 108.33 -35.7931 108.905 -12454.1 GPRESSURE: 3411600 963.401 114.336 -14.9829 31.1546 640.141 -118.475 -88.6851 80.2385 -688.431 PRESSAVG: 3411600 674.509 68.617 29.1376 68.617 418.236 -3.51789 38.0042 -3.18799 -1093.52 GPRESSAVG: 3411600 679.728 74.9742 23.455 63.721 411.191 -6.09988 43.3433 -0.522272 -1096.01 ENERGY: 3411600 6362.8727 12298.8250 4957.9897 232.4732 -113651.3610 1190.5504 2.1332 0.0000 35305.5856 -53300.9314 309.3256 -88606.5169 -53116.1114 308.7224 -11847.8322 305.0372 454702.6819 -0.2568 -1.6983 SMD 3411700 -14.1468 -3.5669 -29.0926 0 -0 122.841 PRESSURE: 3411700 -11468 -239.76 106.714 -239.76 -11664.1 47.2181 112.826 50.8367 -12825.6 GPRESSURE: 3411700 783.196 -7.28986 69.1765 -107.377 389.031 -14.3309 57.8091 -15.0476 -946.944 PRESSAVG: 3411700 761.025 81.3387 128.726 81.3387 396.435 68.3765 138.157 72.3778 -1148.36 GPRESSAVG: 3411700 761.34 76.534 132.736 79.5987 380.401 69.9842 143.16 73.2143 -1141.81 ENERGY: 3411700 6370.0000 12275.3957 5024.9404 241.7344 -113380.0254 1145.2540 1.3624 0.0000 35079.2219 -53242.1165 307.3423 -88321.3383 -53055.7731 309.2342 -11985.8800 75.0942 455699.7873 3.0343 -0.0247 SMD 3411800 -14.1033 -3.55905 -28.312 0 0 -148.678 PRESSURE: 3411800 -12263.7 -199.738 -20.2101 -199.738 -11660.8 -280.058 -15.6891 -280.741 -13170.4 GPRESSURE: 3411800 282.214 196.098 188.7 -60.2038 352.536 -99.1617 1.67771 -132.908 -1179.5 PRESSAVG: 3411800 701.562 -5.02868 75.947 -5.02868 459.531 58.5308 82.8227 60.0168 -1072.23 GPRESSAVG: 3411800 693.884 9.06909 79.1633 -10.3633 470.162 57.3094 80.0499 60.1325 -1068.8 ENERGY: 3411800 6262.6149 12166.9503 5002.5217 281.4723 -113572.9772 1173.3634 1.4110 0.0000 35347.6519 -53336.9917 309.6941 -88684.6437 -53149.5683 308.1973 -12364.9687 -181.5835 454798.2742 29.6211 31.7477 SMD 3411900 -13.8996 -3.64621 -28.3375 0 0 -140.158 PRESSURE: 3411900 -11449.1 -195.595 373.746 -195.595 -11501.8 -362.852 373.899 -369.818 -13184.5 GPRESSURE: 3411900 581.647 102.416 261.19 -149.48 525.607 -163.018 225.28 -197.954 -1083.25 PRESSAVG: 3411900 598.663 7.27221 223.942 7.27221 387.969 62.0743 226.322 55.557 -1039.73 GPRESSAVG: 3411900 606.227 -1.93832 218.289 19.0047 380.076 68.6726 224.017 53.7099 -1043.45 ENERGY: 3411900 6364.7293 12088.0212 4975.7218 257.1661 -113382.0275 1104.4487 2.1705 0.0000 35225.3647 -53364.4051 308.6227 -88589.7698 -53170.3744 308.2751 -12045.1648 8.0018 455336.4472 -17.6989 -19.0505 SMD 3412000 -13.6037 -3.54393 -29.0027 0 -0 90.5531 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3412000 -11401.3 -305.45 46.6676 -305.45 -12257.3 -86.4038 45.1048 -89.6806 -13530.2 GPRESSURE: 3412000 497.167 -146.966 114.304 -34.1226 -108.462 -4.50691 -5.55269 -168.422 -1323.35 PRESSAVG: 3412000 589.681 -42.7977 126.158 -42.7977 404.625 -43.7344 123.677 -50.5514 -972.188 GPRESSAVG: 3412000 593.924 -51.048 131.852 -37.5917 407.622 -54.116 123.941 -54.8047 -971.848 TIMING: 3412000 CPU: 49405.6, 0.0229746/step Wall: 49405.6, 0.0229746/step, 24.5509 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3412000 6434.4872 12236.4452 4957.2287 253.3901 -113607.4830 1312.9434 1.9312 0.0000 35133.5945 -53277.4627 307.8187 -88411.0572 -53095.4718 308.5741 -12396.2533 -311.5467 454178.1833 7.3728 9.8994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3412000 WRITING COORDINATES TO DCD FILE AT STEP 3412000 WRITING COORDINATES TO RESTART FILE AT STEP 3412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3412000 FINISHED WRITING RESTART VELOCITIES SMD 3412100 -13.2972 -3.34542 -28.791 0 -0 16.6671 PRESSURE: 3412100 -11777.8 104.036 448.209 104.036 -11835.9 -45.7609 450.527 -36.12 -13396.6 GPRESSURE: 3412100 456.478 124.11 280.492 135.302 653.204 -189.646 400.04 -158.376 -1226.4 PRESSAVG: 3412100 730.595 47.9737 186.966 47.9737 420.033 -60.7682 188.158 -54.8671 -1182.75 GPRESSAVG: 3412100 722.929 49.4333 183.221 38.801 439.513 -60.0485 179.48 -45.3801 -1172.41 ENERGY: 3412100 6485.6546 12382.0539 4931.3731 243.0853 -113541.6401 1129.5306 2.2172 0.0000 35209.0267 -53158.6986 308.4796 -88367.7253 -52976.1304 309.4109 -12336.7615 -38.9050 453914.9550 -10.7073 -3.3220 SMD 3412200 -12.8867 -3.75306 -29.1664 0 -0 146.746 PRESSURE: 3412200 -12026.9 -109.289 29.3118 -109.289 -11373.4 -424.141 24.492 -421.044 -13587.7 GPRESSURE: 3412200 479.175 -69.537 -161.024 101.668 734.173 -528.307 -129.948 -520.432 -1507.11 PRESSAVG: 3412200 718.667 80.9462 134.371 80.9462 438.345 71.8763 131.966 76.3541 -1143.36 GPRESSAVG: 3412200 725.739 85.8626 126.706 76.6163 433.687 71.9639 142.266 75.4714 -1142.04 ENERGY: 3412200 6441.0445 12393.5300 5021.0356 253.1866 -113794.2119 1183.2260 0.3221 0.0000 35401.0362 -53100.8308 310.1619 -88501.8670 -52918.0057 309.7569 -12329.3357 -97.9197 453621.2245 4.5514 5.7970 SMD 3412300 -13.5604 -3.61068 -28.9268 0 -0 63.1573 PRESSURE: 3412300 -12074.3 19.8322 448.847 19.8322 -12440.8 -105.384 436.187 -113.94 -14034.9 GPRESSURE: 3412300 496.474 83.1806 361.819 114.088 250.426 -217.258 273.927 105.987 -1775.14 PRESSAVG: 3412300 731.61 54.8966 172.492 54.8966 523.738 -96.9951 162.709 -102.053 -1125.36 GPRESSAVG: 3412300 724.155 52.4732 176.976 60.9638 515.884 -89.1873 159.517 -109.781 -1129.58 ENERGY: 3412300 6505.3117 12294.4387 4992.4711 264.5923 -113571.5730 1200.0296 1.5741 0.0000 35172.6083 -53140.5473 308.1605 -88313.1555 -52956.8524 310.1103 -12850.0040 -342.7483 454771.1551 43.3298 36.8189 SMD 3412400 -13.9022 -3.63542 -28.5193 0 0 -78.7437 PRESSURE: 3412400 -11985.9 474.434 281.531 474.434 -12300.2 -78.5622 268.785 -89.8987 -13775.5 GPRESSURE: 3412400 376.793 492.318 266.77 320.635 284.504 -281.157 224.758 -165.815 -1366.85 PRESSAVG: 3412400 664.964 193.914 135.88 193.914 478.295 82.6572 119.938 73.048 -1211.69 GPRESSAVG: 3412400 664.657 199.19 144.527 185.816 483.281 73.3125 125.494 78.5184 -1216.62 ENERGY: 3412400 6442.4434 12345.7379 4963.9955 264.0268 -113637.4725 1301.4428 1.4337 0.0000 35246.2504 -53072.1419 308.8057 -88318.3923 -52886.6705 310.0642 -12687.1947 -235.1843 454943.2959 -22.8088 -22.8925 SMD 3412500 -13.8193 -4.10818 -28.9431 0 -0 68.1312 PRESSURE: 3412500 -11416.6 578.197 300.513 578.197 -11568.4 -33.2998 288.53 -34.1905 -13126.3 GPRESSURE: 3412500 818.88 272.516 24.0022 243.271 803.935 57.6526 58.1908 -267.412 -767.42 PRESSAVG: 3412500 676.519 84.003 166.386 84.003 428.434 55.181 155.069 47.7529 -1145.11 GPRESSAVG: 3412500 680.677 78.8279 157.55 82.4025 415.863 61.3741 150.407 35.0243 -1145.81 ENERGY: 3412500 6384.0677 12248.7478 5002.0835 239.5456 -113966.8429 1596.5047 0.9682 0.0000 35414.3140 -53080.6113 310.2782 -88494.9253 -52898.1474 310.1428 -12037.1234 285.1315 454211.9273 -13.3865 -16.4243 SMD 3412600 -13.9207 -4.47805 -28.9342 0 -0 64.6766 PRESSURE: 3412600 -11910.5 343.337 379.681 343.337 -11668.9 -355.276 376.843 -355.326 -13765.2 GPRESSURE: 3412600 348.184 141.833 119.393 143.876 684.426 -180.116 93.7936 -122.896 -1366.15 PRESSAVG: 3412600 641.352 147.888 135.195 147.888 403.135 -58.6163 128.461 -56.5202 -1060.37 GPRESSAVG: 3412600 639.73 145.742 144.25 152.249 400.875 -55.3047 119.527 -41.718 -1048.85 ENERGY: 3412600 6426.5347 12313.5616 5026.5660 233.1187 -113847.3877 1303.6738 0.1952 0.0000 35509.2324 -53034.5054 311.1098 -88543.7377 -52842.9714 310.4414 -12448.2158 -111.1797 455423.9454 -5.2944 -2.7499 SMD 3412700 -13.6583 -4.27146 -28.9851 0 -0 82.0363 PRESSURE: 3412700 -10899.7 169.108 438.953 169.108 -11812.2 197.263 432.555 204.712 -12479.7 GPRESSURE: 3412700 1151.79 73.8981 169.719 106.831 503.659 97.3802 153.364 376.789 -730.758 PRESSAVG: 3412700 710.211 141.672 154.964 141.672 300.667 -75.3651 151.241 -68.7807 -1098.61 GPRESSAVG: 3412700 711.571 137.879 155.878 149.925 309.456 -75.0106 160.973 -67.2426 -1106.87 ENERGY: 3412700 6481.3562 12219.9568 5006.8560 262.9542 -113774.8375 1646.6955 1.4171 0.0000 35038.2763 -53117.3254 306.9836 -88155.6017 -52933.0426 309.4108 -11730.5172 308.2308 455468.6787 -29.2426 -28.6146 SMD 3412800 -13.4859 -4.02723 -29.184 0 -0 150.753 PRESSURE: 3412800 -11775.7 293.398 172.94 293.398 -11538.1 100.934 167.06 98.8871 -13270.4 GPRESSURE: 3412800 340.438 247.971 71.4003 241.982 268.469 60.4432 22.2928 221.706 -1158.62 PRESSAVG: 3412800 667.011 162.723 161.947 162.723 385.209 29.7841 158.371 31.7319 -1084.04 GPRESSAVG: 3412800 666.695 171.037 159.932 167.812 389.678 32.6378 161.5 20.0087 -1084.23 ENERGY: 3412800 6477.3310 12258.4314 5009.7214 219.9216 -113588.5272 1313.0502 0.9390 0.0000 35274.2034 -53034.9293 309.0506 -88309.1327 -52853.9928 309.5398 -12194.7317 -183.2374 456742.7379 -10.6070 -9.2839 SMD 3412900 -13.2506 -3.99852 -28.6692 0 0 -28.4111 PRESSURE: 3412900 -11790.8 85.5493 255.967 85.5493 -12044.2 189.422 254.476 184.9 -14041.8 GPRESSURE: 3412900 376.303 155.551 264.175 217.988 -16.5917 257.788 380.411 171.331 -1829.91 PRESSAVG: 3412900 768.415 42.6677 202.494 42.6677 495.916 26.2961 197.857 24.902 -1223.16 GPRESSAVG: 3412900 774.636 51.2931 186.915 32.1072 481.008 20.5201 191.127 23.7098 -1217.12 ENERGY: 3412900 6595.0507 12349.8383 4935.7204 228.3356 -113817.6420 1398.7503 0.3464 0.0000 35359.9353 -52949.6650 309.8018 -88309.6003 -52759.3670 309.6721 -12625.6050 -490.0648 456108.0834 13.7227 12.8399 SMD 3413000 -13.9589 -4.40528 -28.5558 0 0 -68.1681 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3413000 -11337.7 3.56229 569.153 3.56229 -12332.6 -166.38 567.27 -169.472 -13452.9 GPRESSURE: 3413000 896.364 177.802 287.753 125.159 183.927 -190.115 338.751 -42.4303 -1324.08 PRESSAVG: 3413000 701.819 171.883 184.105 171.883 406.609 -78.5181 183.769 -80.545 -1100.31 GPRESSAVG: 3413000 696.474 168.826 206.228 165.979 413.519 -79.3448 183.723 -71.4705 -1108.43 TIMING: 3413000 CPU: 49428.6, 0.022999/step Wall: 49428.6, 0.022999/step, 24.5706 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3413000 6467.8801 12296.0624 4959.7137 280.6589 -113426.3290 1076.6648 0.7966 0.0000 35368.3635 -52976.1890 309.8756 -88344.5525 -52788.5550 310.0981 -12374.3735 -81.2624 456040.0772 2.7076 0.5219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3413000 WRITING COORDINATES TO DCD FILE AT STEP 3413000 WRITING COORDINATES TO RESTART FILE AT STEP 3413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3413000 FINISHED WRITING RESTART VELOCITIES SMD 3413100 -13.9627 -4.53036 -28.715 0 0 -13.197 PRESSURE: 3413100 -11662.3 28.0826 473.428 28.0826 -11842 157.099 469.378 156.802 -12633.9 GPRESSURE: 3413100 736.294 148.959 278.019 228.159 330.68 44.0489 280.772 92.539 -635.812 PRESSAVG: 3413100 759.984 98.3621 256.098 98.3621 357.533 -10.1177 254.637 -11.1501 -1126.45 GPRESSAVG: 3413100 752.467 96.7692 237.714 109.056 367.096 -14.4017 252.419 -5.85486 -1122.38 ENERGY: 3413100 6548.4291 12354.1938 5006.4491 255.0185 -113882.8734 1533.2834 0.7602 0.0000 35190.0388 -52994.7005 308.3132 -88184.7393 -52809.7900 310.5530 -12046.0389 143.7207 454605.8541 -2.9782 -0.9380 SMD 3413200 -13.3122 -3.75162 -28.976 0 -0 77.119 PRESSURE: 3413200 -11261.4 -211.922 340.901 -211.922 -11611.6 73.819 340.659 74.6818 -12834.9 GPRESSURE: 3413200 918.536 -49.72 118.848 -106.112 696.53 17.6117 26.9278 173.745 -642.589 PRESSAVG: 3413200 678.483 46.1579 146.433 46.1579 406.33 46.9295 145.992 48.88 -1045.17 GPRESSAVG: 3413200 687.301 42.4611 156.071 36.4481 405.747 50.5793 157.411 47.5483 -1048.3 ENERGY: 3413200 6417.2863 12254.6981 4949.1392 240.7179 -113759.5311 1382.7402 1.0500 0.0000 35545.9944 -52967.9052 311.4319 -88513.8996 -52781.9067 310.3058 -11902.6196 324.1591 455479.3702 13.2134 14.9144 SMD 3413300 -13.2884 -3.6875 -28.9985 0 -0 84.5953 PRESSURE: 3413300 -11600 -115.407 391.113 -115.407 -12112 -50.3642 384.331 -53.4697 -13391.9 GPRESSURE: 3413300 674.796 289.145 153.988 -111.013 149.483 -15.1066 52.1952 68.9511 -945.561 PRESSAVG: 3413300 761.018 -3.15282 187.568 -3.15282 418.328 56.6378 182.526 53.5077 -1112.46 GPRESSAVG: 3413300 761.2 12.8355 190.257 -5.35652 416.976 45.8788 178.572 46.0706 -1104.37 ENERGY: 3413300 6504.8705 12379.2268 5020.1654 249.3727 -113615.4310 1275.9647 1.1046 0.0000 35225.7501 -52958.9762 308.6261 -88184.7263 -52769.8791 310.5017 -12367.9612 -40.4274 454987.5460 22.2945 24.6010 SMD 3413400 -13.1431 -3.67359 -28.7208 0 0 -12.2317 PRESSURE: 3413400 -11915.5 214.521 265.375 214.521 -12008.2 61.0861 258.506 55.5316 -13641.3 GPRESSURE: 3413400 629.368 179.235 67.7962 -0.581603 186.214 -101.911 186.972 2.94269 -1517.34 PRESSAVG: 3413400 708.597 96.7262 114.994 96.7262 412.476 11.7678 106.985 7.18218 -1130.88 GPRESSAVG: 3413400 704.425 78.5123 108.592 97.6013 408.41 14.653 108.082 14.548 -1136.54 ENERGY: 3413400 6543.7745 12230.4240 4997.2700 245.4896 -113564.7861 1223.9363 1.0797 0.0000 35373.2750 -52949.5370 309.9186 -88322.8120 -52761.2095 309.8505 -12521.6698 -233.9176 456019.5108 -3.2688 -7.9020 SMD 3413500 -13.6186 -3.47841 -28.9759 0 -0 76.0344 PRESSURE: 3413500 -11425.1 -83.2276 199.071 -83.2276 -11682.9 -149.09 197.128 -148.058 -13035 GPRESSURE: 3413500 993.829 -84.3019 296.676 -190.28 391.242 80.0851 175.263 -47.071 -1133.64 PRESSAVG: 3413500 755.711 62.3309 228.018 62.3309 375.539 -4.32764 222.742 -6.3599 -1036.91 GPRESSAVG: 3413500 753.216 64.2455 237.195 69.403 371.899 0.125096 217.838 -10.2204 -1041.65 ENERGY: 3413500 6480.5922 12312.5367 4967.7041 249.6895 -113639.4404 1324.8818 0.8411 0.0000 35348.6186 -52954.5763 309.7026 -88303.1949 -52767.4386 309.8776 -12047.6471 83.8098 455373.6341 31.4464 27.8227 SMD 3413600 -14.2874 -3.35839 -28.9146 0 -0 54.4102 PRESSURE: 3413600 -11096.5 181.382 105.649 181.382 -11941.1 377.859 109.645 372.751 -13346 GPRESSURE: 3413600 1006.32 307.412 -8.43595 157.888 280.341 437.581 184.899 279.622 -1406.55 PRESSAVG: 3413600 763.648 48.8048 33.4068 48.8048 309.806 122.131 33.723 122.066 -1062.08 GPRESSAVG: 3413600 764.158 51.509 25.4813 53.3722 320.362 122.399 28.5073 120.716 -1062.25 ENERGY: 3413600 6373.8332 12438.1342 4926.4733 259.6363 -113621.1808 1219.5798 0.3429 0.0000 35499.6266 -52903.5546 311.0256 -88403.1812 -52712.8360 310.0418 -12127.8698 -39.9631 454382.0166 3.7921 7.4242 SMD 3413700 -14.1445 -3.2603 -29.1014 0 -0 118.931 PRESSURE: 3413700 -11094.4 187.4 112.465 187.4 -12247.5 115.901 108.739 108.692 -13187.6 GPRESSURE: 3413700 924.963 370.059 39.1223 245.243 167.084 261.061 -15.9943 130.941 -1142.73 PRESSAVG: 3413700 827.549 46.9834 52.4041 46.9834 285.021 -22.478 52.7011 -30.4757 -1109.11 GPRESSAVG: 3413700 828.433 48.8608 61.8987 43.4065 281.629 -22.9045 49.3262 -27.5364 -1108.04 ENERGY: 3413700 6477.0652 12338.3778 5011.3058 228.7784 -113509.1461 1214.2619 0.1688 0.0000 35288.0133 -52951.1750 309.1716 -88239.1883 -52766.3996 310.4345 -12176.5006 -16.8950 455402.0492 1.1529 0.6725 SMD 3413800 -14.0305 -3.31767 -28.888 0 -0 44.4738 PRESSURE: 3413800 -12120.9 -106.66 444.913 -106.66 -11672.5 261.439 441.319 258.921 -13175.5 GPRESSURE: 3413800 207.922 -55.8174 290.471 -37.4571 261.803 119.712 325.863 114.55 -1189.04 PRESSAVG: 3413800 718.884 25.5529 104.67 25.5529 308.027 89.4327 100.232 86.2911 -1070.85 GPRESSAVG: 3413800 728.265 20.9249 101.025 24.3062 299.032 85.6229 100.427 75.4558 -1065.19 ENERGY: 3413800 6445.2284 12296.1009 5029.8261 244.0672 -113288.3003 1063.9423 0.7068 0.0000 35241.0392 -52967.3893 308.7601 -88208.4285 -52785.0030 310.0215 -12322.9517 -239.7702 455207.3740 -14.6449 -12.6307 SMD 3413900 -13.6149 -3.6424 -28.5855 0 0 -60.9791 PRESSURE: 3413900 -11678.9 46.6543 -18.9481 46.6543 -12007.5 124.456 -23.3178 121.136 -13701.9 GPRESSURE: 3413900 667.299 -23.1514 70.3702 47.1905 8.67294 -24.3976 6.89254 206.119 -1205.5 PRESSAVG: 3413900 707.537 35.0609 97.2312 35.0609 384.831 100.794 94.6491 94.4449 -1134.81 GPRESSAVG: 3413900 707.37 37.8031 95.7636 39.3641 387.836 113.697 95.6189 88.0339 -1130.82 ENERGY: 3413900 6418.0768 12362.7258 4987.1421 239.4942 -113370.3638 1090.2129 0.3795 0.0000 35330.0418 -52942.2907 309.5399 -88272.3325 -52751.6730 310.3150 -12462.7409 -176.5087 455481.6860 -14.1471 -11.8726 SMD 3414000 -13.7413 -4.21585 -28.8719 0 -0 38.1626 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3414000 -11886.4 -102.83 -102.489 -102.83 -12399 109.139 -107.699 100.211 -14269.5 GPRESSURE: 3414000 712.114 -181.451 -16.1827 -171.181 -225.206 86.468 6.04954 136.327 -1601.67 PRESSAVG: 3414000 787.023 98.5581 48.9384 98.5581 397.084 -55.0573 41.6787 -60.4994 -1134.33 GPRESSAVG: 3414000 779.851 91.6689 42.3261 96.7895 404.768 -65.276 44.5656 -45.8153 -1143.54 TIMING: 3414000 CPU: 49451.7, 0.0230744/step Wall: 49451.7, 0.0230744/step, 24.6448 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3414000 6591.5658 12327.1620 4979.0992 240.2266 -113307.2788 1007.0655 1.3355 0.0000 35248.3219 -52912.5025 308.8239 -88160.8243 -52728.8298 310.4449 -12851.6205 -371.5871 455702.5524 16.5924 13.6947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3414000 WRITING COORDINATES TO DCD FILE AT STEP 3414000 WRITING COORDINATES TO RESTART FILE AT STEP 3414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3414000 FINISHED WRITING RESTART VELOCITIES SMD 3414100 -14.2842 -4.67428 -28.5663 0 0 -68.3299 PRESSURE: 3414100 -11475.6 143.981 -154.9 143.981 -11479.5 186.751 -152.22 169.913 -12837.8 GPRESSURE: 3414100 842.513 215.9 -201.432 90.9301 698.67 129.931 36.86 -110.624 -701.798 PRESSAVG: 3414100 768.737 45.7729 62.6421 45.7729 385.441 57.8416 61.0563 47.8301 -1153.79 GPRESSAVG: 3414100 771.93 56.6207 61.9147 43.6789 379.38 67.8055 67.0976 39.0177 -1164.19 ENERGY: 3414100 6421.6646 12228.1413 5011.5824 273.2838 -113690.1107 1491.1494 3.0086 0.0000 35319.6504 -52941.6302 309.4488 -88261.2806 -52759.1062 309.7198 -11930.9429 279.7946 454171.4659 0.1304 -4.2936 SMD 3414200 -14.3943 -4.42466 -28.787 0 -0 7.97407 PRESSURE: 3414200 -11056 -55.8427 106.403 -55.8427 -11461.4 -53.2717 112.86 -67.3082 -13118.6 GPRESSURE: 3414200 941.711 53.7588 128.676 -88.1423 606.206 -24.9047 100.05 -161.981 -1015.52 PRESSAVG: 3414200 709.389 -15.6976 66.082 -15.6976 422.745 91.3858 73.4285 77.2413 -1047.96 GPRESSAVG: 3414200 700.12 -17.6451 60.9036 -8.124 421.369 77.1668 78.6594 84.3446 -1039.29 ENERGY: 3414200 6385.2053 12207.6293 4968.1778 250.1491 -113362.5703 1278.1374 2.5097 0.0000 35396.3124 -52874.4493 310.1205 -88270.7617 -52682.0763 310.4211 -11878.6400 177.4643 455494.4185 28.0571 27.3986 SMD 3414300 -13.998 -3.64201 -28.6631 0 0 -35.4014 PRESSURE: 3414300 -11186.8 17.2844 163.162 17.2844 -12292.7 233.523 169.922 220.169 -13285.9 GPRESSURE: 3414300 408.463 281.909 87.303 34.2153 -17.9544 117.61 62.2077 39.7292 -1445.87 PRESSAVG: 3414300 804.978 91.4953 -2.32002 91.4953 310.302 25.2478 6.19023 10.2702 -1015.64 GPRESSAVG: 3414300 807.106 97.7071 0.0369844 75.1842 310.276 30.8733 -8.19772 10.0056 -1014.17 ENERGY: 3414300 6521.9861 12287.2699 4984.8306 267.5576 -113520.8105 1262.9860 2.6868 0.0000 35174.5319 -53018.9615 308.1774 -88193.4934 -52833.2222 309.6109 -12255.1391 -351.7877 455405.5358 33.2140 34.4055 SMD 3414400 -14.0677 -3.46654 -28.9064 0 -0 48.7642 PRESSURE: 3414400 -10740.9 235.951 193.527 235.951 -11506.6 296.768 189.261 278.056 -12719.2 GPRESSURE: 3414400 1216.71 232.395 -79.7057 128.388 429.035 363.14 69.6322 24.8978 -792.882 PRESSAVG: 3414400 798.555 43.4406 42.9623 43.4406 354.208 92.1372 44.3817 77.6337 -1168.99 GPRESSAVG: 3414400 809.448 30.641 44.0023 54.2379 352.561 92.0293 38.8726 78.8276 -1173.86 ENERGY: 3414400 6362.0241 12233.4331 4935.6498 237.6259 -113605.0063 1388.4265 2.2531 0.0000 35401.0115 -53044.5823 310.1616 -88445.5938 -52854.0115 310.0053 -11655.5716 284.2864 455297.2380 -5.4075 -3.9488 SMD 3414500 -14.5663 -3.82324 -28.7791 0 -0 4.19262 PRESSURE: 3414500 -11620.1 188.781 245.391 188.781 -11907.2 568.299 240.74 551.904 -13111.1 GPRESSURE: 3414500 802.962 31.5431 119.863 35.4225 445.669 512.618 145.855 382.012 -987.207 PRESSAVG: 3414500 775.329 42.4886 78.357 42.4886 289.238 83.6292 71.8108 65.9069 -1065.06 GPRESSAVG: 3414500 767.563 50.2194 78.0918 33.2991 300.987 83.1223 89.7686 68.7815 -1057.19 ENERGY: 3414500 6391.6888 12159.6484 4907.5108 259.9532 -113505.9802 1303.3024 1.5572 0.0000 35479.7043 -53002.6153 310.8511 -88482.3196 -52810.6805 310.2719 -12212.8149 87.1413 454771.7862 -0.1628 3.7874 SMD 3414600 -15.0505 -4.1248 -28.5964 0 0 -59.6037 PRESSURE: 3414600 -11857.3 352.958 156.741 352.958 -12307 187.662 153.165 167.031 -13199.3 GPRESSURE: 3414600 597.024 229.897 172.246 157.312 57.1421 93.2025 -21.6916 37.1408 -1062.75 PRESSAVG: 3414600 690.876 62.1557 155.019 62.1557 377.659 48.5448 153.108 28.5061 -1082.54 GPRESSAVG: 3414600 696.406 68.4946 159.867 66.1289 368.843 48.2831 138.747 30.9523 -1080.62 ENERGY: 3414600 6350.3694 12486.6206 4908.4063 256.5051 -113385.8835 1064.6304 1.6096 0.0000 35253.9722 -53063.7701 308.8734 -88317.7422 -52865.5906 310.3443 -12454.5291 -136.1933 454929.7720 -4.6686 -5.1232 SMD 3414700 -14.7399 -3.73372 -28.4074 0 0 -125.612 PRESSURE: 3414700 -11621 -187.099 65.6902 -187.099 -11681.9 -248.371 65.4227 -274.365 -12919.7 GPRESSURE: 3414700 868.774 -273.938 43.5102 -126.302 778.559 18.6873 43.7892 -145.989 -670.756 PRESSAVG: 3414700 723.368 33.3981 72.7937 33.3981 374.651 35.7731 72.8515 14.4324 -1137.7 GPRESSAVG: 3414700 713.617 28.8446 74.4587 34.2933 371.963 40.1422 74.3203 4.27245 -1136.44 ENERGY: 3414700 6374.5300 12328.4007 4922.5125 256.9457 -113742.2092 1486.2213 1.6283 0.0000 35309.6446 -53062.3261 309.3611 -88371.9707 -52872.7131 309.6337 -12074.1976 325.5255 454593.5847 -13.2269 -16.9542 SMD 3414800 -14.4574 -3.73968 -28.473 0 0 -103.166 PRESSURE: 3414800 -11348.7 123.714 38.5376 123.714 -11634.6 42.3705 34.6493 29.8945 -13255.6 GPRESSURE: 3414800 805.994 -34.8271 121.022 -26.6612 460.649 -30.8757 115.503 200.164 -1158.33 PRESSAVG: 3414800 754.508 22.8867 70.5201 22.8867 361.924 6.66432 69.3024 -10.6984 -1067.48 GPRESSAVG: 3414800 750.909 20.8604 62.0105 28.5924 369.708 7.38975 75.3122 -7.32491 -1076.51 ENERGY: 3414800 6441.5031 12315.0901 4966.6868 258.5231 -113563.9594 1245.5254 1.0994 0.0000 35233.7722 -53101.7592 308.6964 -88335.5314 -52917.8917 309.7163 -12079.6058 36.1026 455604.3966 16.3164 14.7036 SMD 3414900 -14.4578 -3.99642 -28.8823 0 -0 38.6522 PRESSURE: 3414900 -10874.1 22.0234 -88.7144 22.0234 -11546.6 -190.768 -94.2614 -213.827 -12993.2 GPRESSURE: 3414900 1145.02 -56.1094 -61.8941 -139.412 868.272 99.5779 100.515 -229.02 -864.443 PRESSAVG: 3414900 798.597 90.2437 133.677 90.2437 327.196 67.5505 126.426 50.7006 -1101.91 GPRESSAVG: 3414900 806.689 83.9568 139.161 83.2386 326.107 65.7643 126.866 56.6367 -1101.47 ENERGY: 3414900 6553.9515 12236.6450 4977.0899 264.5518 -113597.3798 1287.1421 1.4527 0.0000 35199.2522 -53077.2947 308.3940 -88276.5469 -52889.1301 309.7418 -11804.6094 382.9492 454256.0381 7.9610 10.4428 SMD 3415000 -14.611 -3.67026 -28.9542 0 -0 63.2816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3415000 -11485.5 -50.7662 103.691 -50.7662 -12409.8 49.8825 101.635 24.922 -12820.1 GPRESSURE: 3415000 730.65 65.3425 -28.2086 -106.141 -216.53 113.23 64.3799 55.7596 -797.852 PRESSAVG: 3415000 783.3 94.3079 1.41674 94.3079 378.586 28.0017 -2.52822 1.19733 -1117.43 GPRESSAVG: 3415000 785.37 104.216 0.517187 98.7167 378.651 24.8261 -5.59742 0.632026 -1110.72 TIMING: 3415000 CPU: 49474.8, 0.0230622/step Wall: 49474.8, 0.0230622/step, 24.6253 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3415000 6489.9134 12281.2796 4981.1035 253.2532 -113498.5053 1100.4223 1.6047 0.0000 35361.9727 -53028.9558 309.8196 -88390.9285 -52843.6217 310.1529 -12238.5016 -94.5771 453755.3848 14.8187 17.7682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3415000 WRITING COORDINATES TO DCD FILE AT STEP 3415000 WRITING COORDINATES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART VELOCITIES SMD 3415100 -14.7203 -3.66789 -28.6483 0 0 -43.3078 PRESSURE: 3415100 -11673.9 -203.434 63.0391 -203.434 -12258.9 31.482 64.1984 14.1853 -13518.9 GPRESSURE: 3415100 589.726 -196.558 30.2406 -102.922 -18.967 48.2965 -100.782 273.766 -1216.4 PRESSAVG: 3415100 781.826 35.7601 50.735 35.7601 176.064 57.8082 50.6307 35.551 -963.5 GPRESSAVG: 3415100 778.335 27.4122 56.3141 48.6447 178.813 67.5115 55.3955 22.9978 -967.096 ENERGY: 3415100 6437.4042 12369.6509 4949.7229 246.8243 -113639.2625 1127.9394 1.1995 0.0000 35461.2756 -53045.2456 310.6896 -88506.5212 -52856.7518 310.8541 -12483.9148 -215.2134 454716.8974 -1.8700 -3.3160 SMD 3415200 -14.7984 -3.90548 -28.5028 0 0 -94.2076 PRESSURE: 3415200 -11745.6 200.483 329.1 200.483 -12171.8 223.415 322.797 199.304 -14074 GPRESSURE: 3415200 639.075 288.665 190.065 278.788 257.542 72.7169 151.121 169.91 -1549.83 PRESSAVG: 3415200 830.091 54.8636 119.135 54.8636 310.368 8.83676 117.65 -8.28073 -1091.65 GPRESSAVG: 3415200 827.439 66.7468 114.343 41.4215 307.413 1.05727 110.776 8.23244 -1086.78 ENERGY: 3415200 6536.2566 12302.8756 4980.0050 249.8037 -113600.5402 1264.5711 2.0828 0.0000 35232.9198 -53032.0258 308.6889 -88264.9455 -52849.0337 310.6860 -12663.8331 -217.7382 454324.8217 16.2704 16.0239 LDB: ============= START OF LOAD BALANCING ============== 49487 LDB: ============== END OF LOAD BALANCING =============== 49487 SMD 3415300 -14.7339 -4.01687 -28.4031 0 0 -129.192 PRESSURE: 3415300 -11077 265.106 72.3307 265.106 -11373.2 -100.874 66.9856 -122.611 -13384.4 GPRESSURE: 3415300 1219.64 60.893 46.1637 265.435 926.255 -64.4317 223.904 30.1451 -979.285 PRESSAVG: 3415300 790.187 103.764 -5.35212 103.764 223.326 31.2567 -12.1281 9.36695 -1125.95 GPRESSAVG: 3415300 793.279 94.0889 -4.40124 100.03 224.143 39.3096 -10.3475 -2.5754 -1131.44 ENERGY: 3415300 6447.3106 12458.1424 4924.6003 248.1546 -113576.0934 1295.1338 1.8175 0.0000 35146.5740 -53054.3602 307.9324 -88200.9342 -52867.8217 309.9092 -11944.8526 388.8703 455106.5207 -37.4796 -38.0062 LDB: ============= START OF LOAD BALANCING ============== 49489.3 LDB: TIME 49489.3 LOAD: AVG 1.51327 MAX 1.53809 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23033 LDB: TIME 49489.3 LOAD: AVG 1.51327 MAX 1.53809 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23033 LDB: ============== END OF LOAD BALANCING =============== 49489.3 SMD 3415400 -14.8127 -3.95067 -28.8003 0 -0 8.42917 PRESSURE: 3415400 -11361.7 12.5269 243.162 12.5269 -11825.1 -32.4013 235.835 -45.2209 -13356.3 GPRESSURE: 3415400 862.414 113.982 158.128 85.2691 500.885 44.1768 141.803 -8.58805 -930.468 PRESSAVG: 3415400 795.531 142.997 48.9389 142.997 371.216 -21.5195 42.0633 -39.5995 -1085.29 GPRESSAVG: 3415400 793.582 150.556 44.2885 135.197 373.365 -25.3284 50.3554 -36.7184 -1076.52 ENERGY: 3415400 6504.4738 12228.7426 4928.3550 259.8939 -113517.4354 1324.1916 1.2577 0.0000 35224.0589 -53046.4620 308.6113 -88270.5209 -52860.5842 309.0920 -12181.0460 144.2769 454911.4742 27.1516 30.1439 SMD 3415500 -15.0098 -3.13112 -28.8333 0 -0 19.572 PRESSURE: 3415500 -11731 -174.561 101.552 -174.561 -12681.3 128.044 111.3 93.7388 -13050.8 GPRESSURE: 3415500 581.462 -52.4158 38.4028 72.7778 -59.1283 256.862 121.025 137.622 -759.069 PRESSAVG: 3415500 758.301 83.989 -36.1478 83.989 362.571 -5.10541 -42.393 -17.6636 -1140 GPRESSAVG: 3415500 759.027 84.5456 -27.347 100.51 368.158 -7.38472 -44.1696 -16.6854 -1144.85 ENERGY: 3415500 6426.8134 12228.5262 4952.8815 242.1798 -113641.6999 1201.8069 1.9813 0.0000 35534.2360 -53053.2748 311.3289 -88587.5108 -52871.1772 309.3011 -12487.7055 -78.9117 454692.6681 -6.3767 -5.8898 SMD 3415600 -14.6909 -2.82687 -28.5789 0 0 -69.1625 PRESSURE: 3415600 -11606.7 527.426 387.984 527.426 -11871.7 -69.8776 405.102 -121.248 -13631.2 GPRESSURE: 3415600 693.34 294.536 143.437 256.065 523.674 -47.9381 128.893 30.9376 -1329.79 PRESSAVG: 3415600 799.326 70.7712 6.51016 70.7712 351.963 -49.0194 7.70982 -73.3255 -1121.98 GPRESSAVG: 3415600 800.71 61.8661 1.99154 55.8798 339.055 -55.1083 11.5716 -73.6116 -1116.87 ENERGY: 3415600 6415.4559 12244.5678 4980.8671 255.2161 -113654.9143 1295.1191 1.6531 0.0000 35389.0523 -53072.9829 310.0569 -88462.0352 -52880.8001 310.3484 -12369.8893 -37.5914 454604.0342 9.7714 7.6330 SMD 3415700 -14.4268 -2.963 -28.6458 0 0 -46.2895 PRESSURE: 3415700 -11547.9 168.907 -208.3 168.907 -12300.5 -194.774 -216.509 -197.21 -13400.5 GPRESSURE: 3415700 524.228 55.0924 -382.147 -98.2631 85.4209 -242.883 -218.185 -335.644 -1180.54 PRESSAVG: 3415700 771.636 126.696 -103.886 126.696 291.507 3.66746 -103.576 -12.2609 -1060.51 GPRESSAVG: 3415700 772.913 119.036 -98.8036 131.703 287.803 6.02914 -105.85 -1.30622 -1068.25 ENERGY: 3415700 6407.5123 12245.7499 4960.7411 260.1417 -113383.9267 971.7552 2.7447 0.0000 35369.4361 -53165.8458 309.8850 -88535.2819 -52978.1857 309.4974 -12416.3155 -190.2973 455001.5363 0.8767 -2.5110 SMD 3415800 -14.4932 -2.91502 -28.7699 0 0 -3.51543 PRESSURE: 3415800 -11194 125.803 -88.9913 125.803 -12308.8 130.67 -91.946 136.087 -13597.7 GPRESSURE: 3415800 816.449 102.515 -229.929 -91.9465 234.127 77.5247 -129.386 204.533 -1355.73 PRESSAVG: 3415800 728.398 102.065 13.4649 102.065 344.626 5.02649 8.69167 6.76061 -1037.38 GPRESSAVG: 3415800 723.607 113.413 10.2208 111.885 343.961 5.41244 -0.353805 0.509525 -1032.48 ENERGY: 3415800 6525.1188 12261.0804 4937.0650 244.5589 -113487.9605 1083.6738 3.2500 0.0000 35282.3600 -53150.8537 309.1221 -88433.2136 -52962.9224 309.5394 -12366.8752 -101.7194 454705.0372 11.8805 11.6966 SMD 3415900 -14.2961 -3.18671 -28.7272 0 0 -18.7038 PRESSURE: 3415900 -11087.9 138.118 409.823 138.118 -11830.2 -40.4684 411.157 -11.5867 -14048.3 GPRESSURE: 3415900 1052.98 33.2915 223.257 61.3621 406.664 146.798 313.511 153.022 -1587.79 PRESSAVG: 3415900 695.098 117.151 -87.7082 117.151 338.17 53.9574 -89.8224 74.099 -1075.71 GPRESSAVG: 3415900 698.021 114.777 -91.0969 113.063 342.408 59.7006 -87.4026 71.6217 -1073.67 ENERGY: 3415900 6447.9675 12301.1427 4997.0591 239.3323 -113517.0324 1154.7776 5.0074 0.0000 35203.0991 -53168.6467 308.4277 -88371.7458 -52982.7379 308.9635 -12322.1571 -42.7135 455485.0228 -14.1475 -11.0798 SMD 3416000 -14.5696 -3.53861 -28.3131 0 0 -162.898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3416000 -11701.7 421.646 127.506 421.646 -11562 338.92 128.101 363.041 -13286 GPRESSURE: 3416000 722.721 76.1879 115.459 145.025 440.562 178.193 221.859 380.061 -1110.67 PRESSAVG: 3416000 684.277 85.0475 -8.28247 85.0475 499.835 122.277 -3.84825 150.143 -1234.84 GPRESSAVG: 3416000 680.408 88.4873 -5.48854 83.5469 505.606 120.44 -1.13649 144.643 -1237.81 TIMING: 3416000 CPU: 49497.8, 0.0230108/step Wall: 49497.8, 0.0230108/step, 24.564 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3416000 6483.6682 12302.7339 4973.1658 243.0606 -113388.2324 1166.1024 3.0331 0.0000 35006.2756 -53210.1928 306.7032 -88216.4684 -53025.2554 309.0679 -12183.2593 17.5359 455760.4293 -16.9089 -17.2638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3416000 WRITING COORDINATES TO DCD FILE AT STEP 3416000 WRITING COORDINATES TO RESTART FILE AT STEP 3416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3416000 FINISHED WRITING RESTART VELOCITIES SMD 3416100 -14.4262 -3.5259 -28.618 0 0 -57.3053 PRESSURE: 3416100 -11829.4 -75.7323 -24.3183 -75.7323 -11597.5 415.075 -33.6232 421.65 -13226.3 GPRESSURE: 3416100 784.15 -134.327 153.565 -114.222 480.223 179.651 111.956 153.482 -902.409 PRESSAVG: 3416100 540.166 68.9056 31.0694 68.9056 476.79 51.3706 26.7293 66.9842 -1075.51 GPRESSAVG: 3416100 544.845 69.777 34.5954 75.7793 472.833 47.9475 33.2211 72.0588 -1073.47 ENERGY: 3416100 6459.2082 12103.9098 5022.4203 246.0775 -113708.8350 1321.8823 2.3253 0.0000 35417.9864 -53135.0253 310.3104 -88553.0117 -52946.6460 308.9038 -12217.7160 120.6549 454615.2717 -19.5174 -18.5989 SMD 3416200 -14.4406 -3.47814 -28.8881 0 -0 36.1766 PRESSURE: 3416200 -11724.5 182.819 185.487 182.819 -11821.3 61.193 175.597 59.1586 -13589.6 GPRESSURE: 3416200 625.689 203.055 39.9987 59.3383 380.043 -62.2082 124.223 -183.878 -1209.54 PRESSAVG: 3416200 667.634 38.5328 55.7996 38.5328 487.078 134.313 45.6963 134.208 -1141.76 GPRESSAVG: 3416200 665.427 38.0894 44.1381 39.6908 491.336 131.433 39.726 128.851 -1147.64 ENERGY: 3416200 6324.9823 12174.8840 5029.1828 263.3455 -113497.9811 1193.6076 1.2073 0.0000 35243.5664 -53267.2052 308.7822 -88510.7716 -53077.2787 308.7598 -12378.4683 -67.9361 455180.8641 4.3175 3.0404 SMD 3416300 -14.4388 -3.47426 -28.8131 0 -0 9.76473 PRESSURE: 3416300 -10881.8 -185.258 -139.462 -185.258 -11147.5 -298.261 -145.27 -293.533 -12910.8 GPRESSURE: 3416300 1376.56 -92.0753 -125.394 -180.028 1255.28 -364.193 -122.56 -326.224 -471.555 PRESSAVG: 3416300 700.895 14.9751 -21.4008 14.9751 420.702 -10.9137 -28.4069 -7.28432 -1054.68 GPRESSAVG: 3416300 704.436 19.6739 -18.1043 17.1762 417.097 -6.3815 -32.0273 -8.02491 -1053.04 ENERGY: 3416300 6287.1744 12161.9357 4973.5450 254.1751 -113428.9806 1297.4962 1.9032 0.0000 35213.3457 -53239.4052 308.5174 -88452.7509 -53052.2383 308.3592 -11646.6776 720.0959 454806.7159 22.3063 22.8307 SMD 3416400 -14.6207 -3.45222 -28.5569 0 0 -79.6047 PRESSURE: 3416400 -12254.5 -191.214 24.9516 -191.214 -12137 -4.24247 21.6667 -10.5832 -13733.3 GPRESSURE: 3416400 196.768 -67.1619 -73.4715 -23.6904 218.147 -344.035 52.8304 -309.254 -1514 PRESSAVG: 3416400 732.538 23.7967 19.3246 23.7967 496.309 34.2988 14.8985 32.1738 -1166.56 GPRESSAVG: 3416400 724.834 16.8525 9.45503 19.8278 503.466 34.0986 22.5032 38.0588 -1163.67 ENERGY: 3416400 6424.5175 12261.8646 4974.8583 228.1319 -113491.4461 1145.5159 0.5553 0.0000 35350.0109 -53105.9916 309.7148 -88456.0025 -52919.8594 309.2222 -12708.2945 -366.3624 454765.4021 20.7618 21.5438 SMD 3416500 -14.7785 -3.69539 -28.5517 0 0 -81.7553 PRESSURE: 3416500 -12198.4 -92.4742 389.323 -92.4742 -11840.4 7.46627 388.735 8.00168 -13134.3 GPRESSURE: 3416500 380.715 -1.40611 305.213 -2.44892 472.255 -120.627 27.6251 94.7926 -894.417 PRESSAVG: 3416500 683.641 39.8749 139.847 39.8749 446.247 78.8143 136.255 76.0662 -1174.58 GPRESSAVG: 3416500 684.966 47.8429 163.915 36.5476 438.465 73.7222 131.105 76.6454 -1182.67 ENERGY: 3416500 6371.6539 12384.7476 4948.1809 247.8806 -113343.4003 1034.0148 0.5441 0.0000 35284.2974 -53072.0809 309.1391 -88356.3783 -52877.8253 309.5068 -12391.0211 -13.8158 455721.1356 -14.8965 -19.7480 SMD 3416600 -14.3113 -3.49435 -28.5183 0 0 -93.6965 PRESSURE: 3416600 -11757.9 96.499 228.777 96.499 -11785.9 370.697 232.031 366.713 -13013 GPRESSURE: 3416600 289.883 255.047 38.1696 172.876 500.781 167.995 -6.35003 204.56 -953.071 PRESSAVG: 3416600 713.291 18.6699 138.267 18.6699 524.228 28.2691 139.204 27.1265 -1251.34 GPRESSAVG: 3416600 718.593 15.6257 124.804 10.9432 513.708 32.9016 137.039 25.6731 -1242.12 ENERGY: 3416600 6397.1395 12311.7418 5010.2684 260.7055 -113578.3032 1229.8211 0.4333 0.0000 35321.2852 -53046.9083 309.4631 -88368.1935 -52858.8864 309.8607 -12185.6073 -54.1353 455458.4791 -4.6079 -3.2718 SMD 3416700 -14.1451 -3.57157 -28.9194 0 -0 45.3056 PRESSURE: 3416700 -11407.1 -93.0609 349.419 -93.0609 -12159.2 242.107 346.287 237.119 -13158.7 GPRESSURE: 3416700 318.815 -25.9418 139.482 -151.465 -76.0655 102.923 304.433 148.112 -1209.21 PRESSAVG: 3416700 655.532 25.8727 91.249 25.8727 379.947 3.15295 90.786 -1.41802 -1039.72 GPRESSAVG: 3416700 645.806 20.2466 90.5686 38.1374 398.161 1.28068 91.7088 3.9405 -1045.43 ENERGY: 3416700 6370.4814 12328.4113 4981.8253 239.0377 -113283.0893 1024.0387 0.7219 0.0000 35329.8490 -53008.7239 309.5382 -88338.5729 -52822.2827 310.2248 -12241.6638 -322.1538 456478.2923 -1.4125 -0.4870 SMD 3416800 -14.1176 -3.54499 -29.0039 0 -0 74.3045 PRESSURE: 3416800 -11294.3 -81.0396 61.2298 -81.0396 -11069.7 33.1701 54.784 33.5231 -12982.3 GPRESSURE: 3416800 710.189 -157.539 -18.147 -26.5393 822.527 79.8436 62.7616 -97.4411 -919.103 PRESSAVG: 3416800 645.519 18.1868 6.3758 18.1868 412.146 93.5746 -1.78721 88.8314 -1026.15 GPRESSAVG: 3416800 654.906 16.007 10.8662 9.04604 400.8 93.0309 5.72114 102.201 -1016.57 ENERGY: 3416800 6543.2915 12267.9894 4975.7104 254.4220 -113423.8211 1318.5594 0.8280 0.0000 35118.5998 -52944.4206 307.6873 -88063.0204 -52763.0375 309.1624 -11782.1163 204.5373 456443.2273 10.5049 13.0445 SMD 3416900 -13.7748 -3.40372 -28.7304 0 0 -21.0593 PRESSURE: 3416900 -11385.2 54.9605 457.519 54.9605 -12154.3 -61.5057 457.816 -58.867 -12917.9 GPRESSURE: 3416900 623.062 35.3175 308.605 -232.873 272.747 83.6974 321.124 -205.872 -895.43 PRESSAVG: 3416900 780.791 74.275 151.386 74.275 382.335 185.105 151.18 183.988 -1084.02 GPRESSAVG: 3416900 779.276 87.6552 150.124 71.4613 394.265 181.15 135.275 158.082 -1094.71 ENERGY: 3416900 6307.7383 12337.8010 5047.6405 257.3564 -113467.0637 1250.2178 0.7310 0.0000 35370.1393 -52895.4394 309.8912 -88265.5788 -52702.4436 310.2276 -12152.4419 0.1265 456707.0760 26.3672 26.2771 SMD 3417000 -13.9771 -3.6819 -29.1655 0 -0 129.747 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3417000 -11250.5 220.233 -22.0424 220.233 -11907.8 198.553 -29.5851 201.033 -12961.9 GPRESSURE: 3417000 1075.7 -129.29 -37.294 -55.2621 582.341 96.6512 46.1153 29.5381 -848.375 PRESSAVG: 3417000 629.279 97.5486 71.7529 97.5486 388.74 8.92797 69.0267 13.3677 -1109.08 GPRESSAVG: 3417000 639.145 87.9952 61.872 97.9714 381.361 3.0263 88.0893 21.8944 -1109.04 TIMING: 3417000 CPU: 49520.8, 0.0230071/step Wall: 49520.8, 0.0230071/step, 24.5537 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3417000 6395.8408 12338.2540 5017.4507 258.4580 -113359.2118 1235.6764 1.5704 0.0000 35188.4753 -52923.4862 308.2995 -88111.9616 -52742.7449 309.2052 -12040.0438 269.8898 456167.5667 -30.3544 -29.5111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3417000 WRITING COORDINATES TO DCD FILE AT STEP 3417000 WRITING COORDINATES TO RESTART FILE AT STEP 3417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3417000 FINISHED WRITING RESTART VELOCITIES SMD 3417100 -14.4988 -3.66752 -28.8312 0 -0 13.259 PRESSURE: 3417100 -11508.6 175.999 -61.2398 175.999 -12471.9 -52.2252 -72.7513 -57.1997 -13537.9 GPRESSURE: 3417100 518.555 182.806 -15.927 137.632 65.8392 -337.93 -87.8823 -58.6339 -1505.41 PRESSAVG: 3417100 715.813 136.098 100.873 136.098 309.25 86.9502 91.3201 87.0102 -1035.81 GPRESSAVG: 3417100 710.653 138.732 114.026 135.499 306.534 87.5137 85.2312 85.3647 -1036.01 ENERGY: 3417100 6407.8693 12228.2757 5053.8082 231.8646 -113264.3455 1130.0693 1.9629 0.0000 35152.9276 -53057.5678 307.9881 -88210.4955 -52877.0147 309.2508 -12506.1110 -307.0067 457496.7487 -3.5837 -6.2731 SMD 3417200 -14.415 -3.67533 -28.8014 0 -0 2.56679 PRESSURE: 3417200 -11529.3 211.512 263.084 211.512 -12669.7 115.746 254.294 110.149 -13286.8 GPRESSURE: 3417200 690.454 196.96 148.315 56.2387 104.547 145.179 136.565 -44.2984 -1206.22 PRESSAVG: 3417200 766.253 87.5844 79.3729 87.5844 208.13 98.8264 67.0629 94.2772 -936.671 GPRESSAVG: 3417200 754.338 93.7731 70.5621 93.8931 216.705 112.342 57.2413 85.7196 -933.263 ENERGY: 3417200 6443.8289 12364.8231 5013.2154 264.8273 -113607.8498 1279.3724 0.9300 0.0000 35048.2463 -53192.6065 307.0709 -88240.8527 -53001.8311 308.6052 -12495.2668 -137.0739 457739.2246 12.5705 12.5936 SMD 3417300 -14.4204 -3.65626 -28.8269 0 -0 11.0967 PRESSURE: 3417300 -11521 375.222 169.177 375.222 -11262.7 13.782 155.659 5.59837 -12187.7 GPRESSURE: 3417300 988.901 147.647 188.19 124.662 1071.5 -18.9326 169.734 22.7725 -206.821 PRESSAVG: 3417300 718.92 106.404 121.726 106.404 124.142 58.146 111.823 49.3568 -815.663 GPRESSAVG: 3417300 729.988 100.66 126.05 107.982 117.994 61.0316 113.362 53.6896 -817.182 ENERGY: 3417300 6356.3932 12219.5373 5033.0812 250.6983 -113888.0590 1629.6498 1.9286 0.0000 35255.7458 -53141.0249 308.8889 -88396.7706 -52952.6163 308.0777 -11657.1607 617.8606 456041.3992 9.1331 10.2669 SMD 3417400 -14.2817 -3.23876 -28.8509 0 -0 19.0637 PRESSURE: 3417400 -11414.8 242.331 266.644 242.331 -12216.3 220.046 259.168 214.226 -12632.2 GPRESSURE: 3417400 568.079 192.561 44.4892 219.926 56.2279 113.985 161.759 165.448 -850.046 PRESSAVG: 3417400 614.014 50.5576 -27.2265 50.5576 302.629 5.82035 -41.4571 0.952268 -930.866 GPRESSAVG: 3417400 616.551 48.2965 -27.6251 43.9288 294.76 -6.85984 -35.0616 6.94018 -929.053 ENERGY: 3417400 6419.9659 12184.6935 5086.4288 224.8376 -113650.9646 1441.5414 0.7940 0.0000 35187.8857 -53104.8176 308.2944 -88292.7033 -52917.4693 308.9590 -12087.7677 -75.2464 456528.9651 -4.7409 -5.9138 SMD 3417500 -13.9252 -2.60608 -28.3787 0 0 -145.3 PRESSURE: 3417500 -11674.2 204.935 345.542 204.935 -11813 16.6437 343.768 12.6587 -12904.1 GPRESSURE: 3417500 731.326 15.6074 213.472 -78.6913 387.569 -240.668 99.8777 -92.3272 -936.748 PRESSAVG: 3417500 697.116 -0.637755 79.0137 -0.637755 262.756 31.1265 75.8291 26.9912 -915.876 GPRESSAVG: 3417500 691.843 -7.87219 71.2026 1.71769 272.336 33.9592 87.3612 31.0074 -919.19 ENERGY: 3417500 6332.4864 12299.4238 5039.7482 244.2476 -113461.2046 1297.9059 0.2189 0.0000 35178.8177 -53068.3561 308.2149 -88247.1738 -52875.6038 308.5849 -12130.4207 60.7159 456690.7767 14.6653 14.9962 SMD 3417600 -14.0025 -2.58817 -29.1297 0 -0 115.236 PRESSURE: 3417600 -11782.3 144.944 408.249 144.944 -12097.7 299.861 397.011 295.482 -12761.3 GPRESSURE: 3417600 577.481 126.272 119.702 6.14418 305.917 191.26 10.0729 79.3307 -989.926 PRESSAVG: 3417600 671.975 26.0424 122.142 26.0424 292.019 78.4086 115.949 73.4239 -900.648 GPRESSAVG: 3417600 676.07 33.3686 130.724 26.5751 291.429 70.811 107.496 73.7736 -903.893 ENERGY: 3417600 6464.0945 12246.7019 5078.2411 245.5529 -113500.8130 1240.6788 0.9339 0.0000 35145.2752 -53079.3347 307.9210 -88224.6099 -52898.9409 309.2773 -12213.7652 -35.5097 456227.4546 21.1151 21.2022 SMD 3417700 -14.3055 -3.09161 -29.3122 0 -0 178.29 PRESSURE: 3417700 -11699.7 141.518 432.532 141.518 -11783.5 280.173 433.815 274.984 -12439.2 GPRESSURE: 3417700 711.486 26.8521 142.95 13.3962 366.191 167.199 253.216 105.654 -691.075 PRESSAVG: 3417700 642.058 60.2684 129.703 60.2684 292.553 63.6762 123.322 57.9432 -944.275 GPRESSAVG: 3417700 632.734 49.4572 134.286 74.5266 293.142 71.1011 114.659 53.2967 -942.151 ENERGY: 3417700 6371.7907 12399.9244 5096.8054 234.6900 -113689.2953 1498.9250 0.4150 0.0000 35090.0833 -52996.6614 307.4375 -88086.7447 -52809.0372 309.2411 -11974.1448 128.8674 456542.0930 -3.2214 -5.4249 SMD 3417800 -14.5934 -3.59245 -28.711 0 0 -30.9206 PRESSURE: 3417800 -11473 98.4143 302.406 98.4143 -12011.2 308.619 312.004 294.749 -13116 GPRESSURE: 3417800 1181.16 26.5875 333.361 303.774 178.859 98.2904 46.751 172.165 -1231.45 PRESSAVG: 3417800 643.182 76.4644 100.252 76.4644 449.212 81.9381 107.629 73.1739 -1027.39 GPRESSAVG: 3417800 646.594 85.6016 96.9508 61.6072 445.32 81.9345 110.904 74.6595 -1020.44 ENERGY: 3417800 6338.5899 12151.1912 5073.7879 232.9020 -113516.1927 1308.0762 0.6957 0.0000 35367.8113 -53043.1385 309.8708 -88410.9499 -52857.9078 309.9000 -12200.0534 42.8558 455725.6016 21.6697 23.8240 SMD 3417900 -14.2912 -3.65146 -28.2242 0 0 -200.38 PRESSURE: 3417900 -11547.4 90.347 10.5025 90.347 -11877.9 -9.55823 19.321 -20.2722 -12532.5 GPRESSURE: 3417900 692.84 263.699 129.024 139.27 401.812 -64.4755 154.59 -95.4129 -869.604 PRESSAVG: 3417900 531.357 20.9178 26.9852 20.9178 423.443 51.2384 37.4903 40.3942 -1010.92 GPRESSAVG: 3417900 538.859 24.8426 23.7837 18.3311 420.295 52.3095 35.0346 46.614 -1019.76 ENERGY: 3417900 6443.8881 12297.1614 5022.9478 237.0210 -113505.5599 1379.9344 0.4956 0.0000 35150.9094 -52973.2022 307.9704 -88124.1117 -52785.6906 309.0629 -11985.9232 75.0159 455889.8979 -18.7064 -20.2032 SMD 3418000 -14.1542 -3.31745 -28.3414 0 0 -160.001 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3418000 -10842.2 -137.236 197.579 -137.236 -11977 142.072 203.583 131.238 -12754.3 GPRESSURE: 3418000 799.905 -147.204 155.978 17.2511 479.439 87.0924 284.623 82.1963 -778.325 PRESSAVG: 3418000 768.041 69.4418 42.2773 69.4418 383.527 33.0069 49.9828 21.8393 -1071.95 GPRESSAVG: 3418000 752.815 62.4883 44.7172 80.2097 393.322 35.2635 55.1184 15.7763 -1065.74 TIMING: 3418000 CPU: 49543.8, 0.0229546/step Wall: 49543.8, 0.0229546/step, 24.4913 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3418000 6398.5489 12150.2923 4979.7398 260.1128 -113450.3552 1199.5130 0.4118 0.0000 35404.9249 -53056.8117 310.1959 -88461.7366 -52867.6378 309.7840 -11857.8615 167.0064 455778.1340 26.5377 26.8006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3418000 WRITING COORDINATES TO DCD FILE AT STEP 3418000 WRITING COORDINATES TO RESTART FILE AT STEP 3418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3418000 FINISHED WRITING RESTART VELOCITIES SMD 3418100 -13.927 -3.42115 -29.0724 0 -0 93.6051 PRESSURE: 3418100 -11641.1 -201.598 -109.716 -201.598 -12093 189.411 -108.837 181.486 -13146.7 GPRESSURE: 3418100 448.589 -135.498 -89.0997 60.8991 236.687 6.24797 -281.017 7.04908 -1211.12 PRESSAVG: 3418100 698.04 21.1913 139.178 21.1913 396.205 142.752 142.51 132.31 -1080.89 GPRESSAVG: 3418100 710.294 24.9832 136.414 24.5945 394.619 140.57 145.379 124.415 -1077.8 ENERGY: 3418100 6390.3559 12212.2901 4971.6066 248.1583 -113473.4639 1302.6524 0.7958 0.0000 35220.3870 -53127.2176 308.5791 -88347.6046 -52939.5256 309.3293 -12293.6140 -175.2807 455936.3869 4.4534 9.0382 SMD 3418200 -14.1622 -3.1431 -28.8445 0 -0 14.0797 PRESSURE: 3418200 -11364.1 -242.614 241.606 -242.614 -11498.2 -35.1208 240.935 -42.5806 -12668.5 GPRESSURE: 3418200 1025.96 -177.748 87.271 129.063 693.137 -365.987 296.051 -135.723 -669.926 PRESSAVG: 3418200 728.878 56.5794 116.328 56.5794 339.755 79.6685 114.294 74.866 -1090.63 GPRESSAVG: 3418200 726.537 55.6985 103.901 59.1118 340.237 83.5754 111.147 83.7218 -1092.86 ENERGY: 3418200 6358.9600 12342.5066 4998.0928 237.6651 -113583.1928 1431.0765 0.4409 0.0000 35080.6464 -53133.8045 307.3548 -88214.4509 -52937.7507 309.1182 -11843.6139 349.7231 455582.9245 -7.3315 -8.6965 SMD 3418300 -13.8826 -3.12653 -28.7498 0 0 -19.1825 PRESSURE: 3418300 -11857.6 -135.712 278.591 -135.712 -12149.8 243.927 289.76 238.095 -13158 GPRESSURE: 3418300 656.139 -94.6394 80.911 84.4044 417.977 54.9508 199.408 216.148 -857.232 PRESSAVG: 3418300 696.058 142.671 77.5199 142.671 498.861 36.7901 82.7031 26.4147 -1147.68 GPRESSAVG: 3418300 692.39 144.038 97.3947 133.012 496.407 36.2498 79.4675 24.038 -1140.93 ENERGY: 3418300 6412.9771 12315.5536 4990.7781 251.0765 -113582.3036 1302.0756 1.4388 0.0000 35154.2087 -53154.1952 307.9993 -88308.4039 -52972.8383 308.9034 -12388.4850 72.2945 455383.8004 15.7460 15.9569 SMD 3418400 -14.2176 -2.91631 -28.9616 0 -0 54.0441 PRESSURE: 3418400 -11239.1 -129.493 156.123 -129.493 -11985.4 666.536 157.726 657.569 -13475 GPRESSURE: 3418400 1112 196.464 42.5315 8.34909 501.804 214.329 -63.4674 398.657 -1197.33 PRESSAVG: 3418400 775.456 56.6659 47.4066 56.6659 392.785 178.328 55.0545 172.214 -1195.14 GPRESSAVG: 3418400 773.317 59.7344 48.65 53.2174 399.156 178.409 59.5795 170.826 -1194.43 ENERGY: 3418400 6413.2228 12330.9675 4972.5448 248.1112 -114051.3081 1653.6576 1.0937 0.0000 35330.1509 -53101.5595 309.5408 -88431.7104 -52920.3691 309.2346 -12233.1362 138.8247 454520.1662 -8.9660 -7.3193 SMD 3418500 -14.4908 -2.71781 -29.0078 0 -0 69.7601 PRESSURE: 3418500 -11404 55.9732 -167.97 55.9732 -11984.5 354.037 -162.597 328.474 -13240.5 GPRESSURE: 3418500 888.673 179.447 -120.739 227.162 457.236 310.332 -162.566 151.013 -1318.69 PRESSAVG: 3418500 802.155 5.82061 4.11598 5.82061 416.014 151.978 3.26909 139.138 -1180.36 GPRESSAVG: 3418500 801.323 8.30895 2.29754 3.6231 414.714 147.903 5.13493 140.119 -1186.05 ENERGY: 3418500 6466.2150 12427.4305 4952.7376 234.7987 -113612.0731 1198.1283 0.4901 0.0000 35219.5587 -53112.7141 308.5719 -88332.2729 -52927.6600 309.5436 -12209.6796 9.0736 454824.7816 12.6022 9.9958 SMD 3418600 -14.6634 -2.93664 -29.3632 0 -0 192.879 PRESSURE: 3418600 -11299.9 34.6598 -12.9262 34.6598 -12331 654.982 -15.8507 651.473 -13569.2 GPRESSURE: 3418600 869.693 118.073 201.013 7.89464 -6.64944 506.101 219.343 406.65 -1278.36 PRESSAVG: 3418600 877.834 118.068 113.231 118.068 298.709 50.139 111.273 39.686 -1158.56 GPRESSAVG: 3418600 883.736 115.683 116.28 120.787 286.296 58.4092 103.324 39.7632 -1161.18 ENERGY: 3418600 6314.8939 12268.8276 4988.7037 263.0061 -113832.0248 1300.1462 0.3778 0.0000 35372.9774 -53323.0922 309.9160 -88696.0695 -53133.6821 309.1505 -12400.0053 -138.4387 454242.9504 5.9950 2.9520 SMD 3418700 -14.7028 -3.04601 -29.566 0 -0 262.972 PRESSURE: 3418700 -11780.1 316.136 259.51 316.136 -11998.2 75.9215 256.735 72.3591 -13136.2 GPRESSURE: 3418700 545.72 -47.8913 295.532 120.526 379.07 82.8694 142.715 41.7082 -984.87 PRESSAVG: 3418700 793.854 124.341 73.4352 124.341 186.483 111.388 73.2283 106.28 -1096.11 GPRESSAVG: 3418700 787.002 123.51 64.8838 114.78 194.521 104.593 78.3185 108.4 -1095.24 ENERGY: 3418700 6489.1281 12244.3671 5002.3691 241.9327 -113800.6368 1365.5267 1.2433 0.0000 35159.0943 -53296.9754 308.0421 -88456.0697 -53111.4951 308.3411 -12304.8388 -20.0266 454370.6855 -38.5900 -37.9064 SMD 3418800 -14.4575 -3.03367 -28.7782 0 0 -11.0589 PRESSURE: 3418800 -10769.7 61.3706 108.644 61.3706 -11771.4 -159.118 113.986 -160.265 -13213.5 GPRESSURE: 3418800 1242.01 -92.263 71.3428 -17.9461 460.561 79.6974 -4.9624 -77.6246 -829.127 PRESSAVG: 3418800 735.336 59.2524 49.8919 59.2524 253.334 103.445 52.0237 100.071 -949.139 GPRESSAVG: 3418800 740.87 49.2354 47.9767 76.6884 248.102 115.283 52.7116 94.4322 -948.814 ENERGY: 3418800 6364.1207 12345.5795 5018.6351 259.4180 -113581.5112 1317.6756 1.3462 0.0000 34965.3657 -53309.3704 306.3448 -88274.7361 -53125.4479 307.6085 -11918.2109 291.1498 454512.6320 13.1771 13.3862 SMD 3418900 -14.308 -3.78681 -28.7044 0 0 -37.0445 PRESSURE: 3418900 -11460 109.872 169.011 109.872 -12447.5 275.492 167.234 263.731 -12830.3 GPRESSURE: 3418900 919.018 70.8338 321.689 223.674 329.081 235.826 208.731 361.92 -897.674 PRESSAVG: 3418900 837.542 43.5419 103.137 43.5419 200.076 44.5204 104.595 40.2402 -1068.85 GPRESSAVG: 3418900 838.133 45.1611 111.941 47.2175 212.577 25.1902 113.34 52.4176 -1065.81 ENERGY: 3418900 6416.6784 12229.2366 5002.3178 266.7495 -113943.6797 1488.8799 1.1514 0.0000 35302.7184 -53235.9479 309.3005 -88538.6663 -53045.1065 308.8689 -12245.9352 116.8083 454653.8137 -10.4097 -5.0331 SMD 3419000 -14.1175 -3.89429 -28.5857 0 0 -78.604 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3419000 -12003.4 -256.726 179.166 -256.726 -12319.5 122.446 178.461 112.023 -13103 GPRESSURE: 3419000 451.081 -20.6442 291.594 61.3136 52.4783 158.808 270.477 107.543 -1132.39 PRESSAVG: 3419000 748.855 38.4976 141.118 38.4976 442.683 112.673 136.406 98.7429 -1018.72 GPRESSAVG: 3419000 752.277 43.5594 146.642 25.0118 430.375 122.426 137.146 90.7488 -1016.57 TIMING: 3419000 CPU: 49566.8, 0.0230242/step Wall: 49566.8, 0.0230242/step, 24.5592 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3419000 6436.9913 12275.8867 4964.4451 252.4520 -113659.5617 1176.2611 1.6819 0.0000 35298.7380 -53253.1055 309.2656 -88551.8436 -53067.4387 308.7654 -12475.3209 -209.6117 455417.2564 57.6067 55.3611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3419000 WRITING COORDINATES TO DCD FILE AT STEP 3419000 WRITING COORDINATES TO RESTART FILE AT STEP 3419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3419000 FINISHED WRITING RESTART VELOCITIES SMD 3419100 -14.6841 -3.89465 -28.4403 0 0 -129.489 PRESSURE: 3419100 -11780.5 31.9804 -0.469335 31.9804 -11933.7 294.861 -0.880333 283.708 -12753.1 GPRESSURE: 3419100 674.614 14.7505 51.0121 37.5946 608.489 222.879 193.782 207.669 -828.342 PRESSAVG: 3419100 575.028 92.7186 66.6055 92.7186 368.4 162.326 65.4046 152.666 -993.393 GPRESSAVG: 3419100 577.084 97.3379 62.3195 92.8977 377.011 158.642 50.6216 152.991 -1004.02 ENERGY: 3419100 6481.2869 12332.4150 5002.4729 229.9658 -113787.1293 1475.7262 1.7920 0.0000 35100.1900 -53163.2806 307.5260 -88263.4705 -52991.4464 308.9586 -12155.7777 151.5870 454817.6064 -16.6549 -16.6415 SMD 3419200 -14.8744 -3.7542 -28.5481 0 0 -92.3761 PRESSURE: 3419200 -11647.7 -12.3905 22.0336 -12.3905 -11688.5 159.551 20.7387 156.188 -12698.8 GPRESSURE: 3419200 754.259 152.439 63.6294 13.5068 766.575 -75.0626 38.9545 164.315 -739.812 PRESSAVG: 3419200 599.737 60.7973 202.647 60.7973 268.425 147.926 200.617 140.516 -1031.42 GPRESSAVG: 3419200 598.778 61.8525 200.826 64.8701 265.943 140.809 193.252 146.638 -1027.66 ENERGY: 3419200 6468.4660 12405.1801 4997.9121 264.1434 -113601.1422 1431.4052 2.7549 0.0000 34920.8178 -53110.4627 305.9545 -88031.2805 -52927.9916 309.5492 -12011.6478 260.3406 454916.0236 -54.4194 -54.3138 LDB: ============= START OF LOAD BALANCING ============== 49579 LDB: ============== END OF LOAD BALANCING =============== 49579 SMD 3419300 -14.8812 -3.8068 -28.5814 0 0 -81.1438 PRESSURE: 3419300 -11803.2 -40.6383 199.197 -40.6383 -12303.3 138.778 198.333 134.952 -13563.4 GPRESSURE: 3419300 407.855 147.306 160.812 152.216 34.4374 141.216 210.982 242.705 -1372.27 PRESSAVG: 3419300 733.927 180.418 118.137 180.418 414.509 131.215 116.365 128.16 -1092.83 GPRESSAVG: 3419300 727.161 180.225 124.377 181.9 409.639 141.961 119.598 127.351 -1097.32 ENERGY: 3419300 6452.2155 12210.2447 5011.3574 243.5054 -113464.6828 1316.6665 2.5502 0.0000 35139.9228 -53088.2203 307.8741 -88228.1432 -52896.6398 308.1441 -12556.6163 -309.9924 455358.0070 18.5347 13.1600 LDB: ============= START OF LOAD BALANCING ============== 49581.3 LDB: TIME 49581.3 LOAD: AVG 1.50673 MAX 1.55218 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2233 LDB: TIME 49581.3 LOAD: AVG 1.50673 MAX 1.55218 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2233 LDB: ============== END OF LOAD BALANCING =============== 49581.3 SMD 3419400 -14.7161 -3.69512 -28.9659 0 -0 52.08 PRESSURE: 3419400 -11623.6 -101.826 116.427 -101.826 -12383 402.514 114.85 395.806 -12877.4 GPRESSURE: 3419400 625.678 111.601 -36.4623 108.942 244.472 115.995 151.779 216.768 -1091.28 PRESSAVG: 3419400 716.439 100.643 123.764 100.643 422.822 247.641 123.485 239.481 -1079.58 GPRESSAVG: 3419400 708.414 94.1555 106.266 101.189 424.206 245.756 131.446 226.896 -1068.49 ENERGY: 3419400 6378.2149 12372.7054 5063.9202 244.1501 -113631.2658 1221.1639 1.6405 0.0000 35287.0112 -53062.4597 309.1628 -88349.4708 -52872.3287 310.0021 -12294.6714 -73.7087 453663.3179 19.8937 21.3757 SMD 3419500 -14.289 -3.78446 -28.81 0 0 -2.42164 PRESSURE: 3419500 -12375.2 163.102 -43.9934 163.102 -12725.1 58.882 -46.3049 50.5315 -13310.3 GPRESSURE: 3419500 -44.1783 202.41 -82.8354 141.945 41.4925 -86.9337 -168.135 1.16654 -1356.3 PRESSAVG: 3419500 516.802 124.288 -39.7383 124.288 393.255 103.578 -43.4783 96.7272 -895.965 GPRESSAVG: 3419500 525.124 124.921 -26.1447 114.834 401.822 105.922 -52.5733 112.967 -907.829 ENERGY: 3419500 6462.9212 12159.3024 5006.7954 260.7417 -113553.5998 1169.2996 1.7862 0.0000 35350.5999 -53142.1534 309.7200 -88492.7533 -52954.3884 309.9052 -12803.5654 -452.9947 455061.8785 4.6977 6.3722 SMD 3419600 -13.9683 -3.64404 -28.2736 0 0 -189.133 PRESSURE: 3419600 -11800.9 134.117 -211.138 134.117 -11907.2 117.519 -212.641 109.586 -12752 GPRESSURE: 3419600 682.418 40.0007 -158.469 20.2458 628.798 -11.3865 -295.355 32.3519 -748.016 PRESSAVG: 3419600 636.511 128.902 -43.4067 128.902 370.746 154.319 -45.6 147.125 -990.683 GPRESSAVG: 3419600 635.819 124.576 -49.7664 132.563 366.202 146.271 -42.978 146.866 -983.985 ENERGY: 3419600 6325.7667 12220.1973 4953.3761 256.4703 -113676.2786 1557.0989 0.8928 0.0000 35233.1763 -53129.3002 308.6912 -88362.4765 -52941.2106 309.6577 -12153.3589 187.7336 454330.1277 5.5250 6.0122 SMD 3419700 -14.2141 -3.83564 -28.7943 0 0 -8.58737 PRESSURE: 3419700 -11723.8 651.026 -53.6677 651.026 -12099.2 181.825 -61.2853 179.121 -12754.2 GPRESSURE: 3419700 638.388 266.011 45.4948 425.996 203.593 126.206 -8.93249 25.8254 -725.611 PRESSAVG: 3419700 569.451 122.976 -25.3297 122.976 432.56 177.417 -28.8119 168.432 -1072.61 GPRESSAVG: 3419700 569.562 119.913 -33.1811 123.169 425.015 191.566 -15.0455 149.508 -1064.37 ENERGY: 3419700 6378.4799 12354.2357 4951.1465 241.2103 -113307.2712 1109.3349 1.4310 0.0000 35121.6583 -53149.7746 307.7141 -88271.4329 -52971.7401 309.0936 -12192.3790 38.7900 454108.4200 -23.5322 -23.2629 SMD 3419800 -14.3499 -3.99353 -29.0059 0 -0 64.5914 PRESSURE: 3419800 -11080.3 625.376 -124.422 625.376 -11592 70.0325 -129.957 70.153 -12434.7 GPRESSURE: 3419800 1335.03 212.822 -7.59804 293.009 815.068 311.108 14.2549 25.0824 -276.623 PRESSAVG: 3419800 595.641 252.076 -45.1527 252.076 413.357 -5.85345 -52.1255 -3.90701 -1023.51 GPRESSAVG: 3419800 603.603 250.578 -36.359 248.999 422.93 -12.8695 -48.5966 5.75126 -1036.16 ENERGY: 3419800 6328.7206 12316.5858 5003.4198 250.1433 -114001.3630 1658.8303 1.1898 0.0000 35380.3339 -53062.1395 309.9805 -88442.4734 -52872.6797 309.4113 -11702.3555 624.4908 452692.9084 -4.8378 -3.2079 SMD 3419900 -14.6263 -3.98535 -28.9367 0 -0 40.2095 PRESSURE: 3419900 -11878.3 465.167 -72.1904 465.167 -11796.1 73.7351 -73.7488 69.365 -13442.1 GPRESSURE: 3419900 477.761 177.416 -21.6804 212.818 478.444 -0.328182 78.1935 18.075 -1213.49 PRESSAVG: 3419900 616.558 181.051 111.889 181.051 478.39 128.531 107.856 126.142 -990.402 GPRESSAVG: 3419900 608.395 186.651 118.398 177.648 471.624 130.102 97.8894 111.208 -988.004 ENERGY: 3419900 6314.8685 12319.4061 5048.0158 271.2225 -113387.7555 1110.5694 1.5853 0.0000 35290.5974 -53031.4906 309.1943 -88322.0879 -52837.5657 309.9512 -12372.1536 -85.7605 454419.6467 34.8486 30.6715 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3420000 -14.7409 -3.8893 -28.7322 0 0 -31.1812 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3420000 -11823 104.861 -304.834 104.861 -12196.7 144.444 -308.592 130.516 -13199.1 GPRESSURE: 3420000 657.361 -108.684 -25.2605 -34.5002 71.2294 -47.5563 -82.0969 82.146 -1257.17 PRESSAVG: 3420000 588.753 116.804 105.285 116.804 442.434 14.952 102.926 7.44862 -1036.21 GPRESSAVG: 3420000 592.125 125.537 103.175 117.785 443.256 13.0575 98.3721 27.4345 -1037.25 TIMING: 3420000 CPU: 49589.7, 0.0229236/step Wall: 49589.7, 0.0229236/step, 24.4455 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420000 6384.6415 12521.3334 5038.9689 267.0688 -113522.2263 1272.6764 1.4918 0.0000 34900.8633 -53135.1820 305.7797 -88036.0454 -52947.7087 309.4645 -12406.2652 -176.1946 454827.2937 -1.6745 -0.6236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3420000 WRITING COORDINATES TO DCD FILE AT STEP 3420000 WRITING COORDINATES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART VELOCITIES SMD 3420100 -14.9811 -3.92253 -28.8457 0 -0 7.89957 PRESSURE: 3420100 -11372.3 316.295 -62.7033 316.295 -11521.6 313.31 -67.3802 309.137 -12727.8 GPRESSURE: 3420100 1182.8 86.6236 113.495 -13.6377 789.804 169.909 163.541 121.325 -739.092 PRESSAVG: 3420100 680.631 122.866 102.214 122.866 267.409 133.889 94.2039 124.045 -1006.9 GPRESSAVG: 3420100 679.246 117.099 106.585 132.175 265.572 130.319 94.6596 126.703 -1008.63 ENERGY: 3420100 6398.1673 12232.4954 5070.1058 246.4041 -113453.4953 1266.1288 1.0429 0.0000 35025.4035 -53213.7475 306.8708 -88239.1510 -53037.5792 308.3760 -11873.8926 411.1705 454166.8903 -19.6186 -21.2698 SMD 3420200 -14.4593 -3.58084 -28.9468 0 -0 42.6735 PRESSURE: 3420200 -12021.1 143.878 337.458 143.878 -11377.1 377.748 333.862 374.882 -12813.7 GPRESSURE: 3420200 341.538 -42.4565 172.144 -0.229869 735.414 26.5494 124.64 96.3527 -814.152 PRESSAVG: 3420200 572.918 166.945 114.398 166.945 405.104 119.912 107.553 112.961 -1039.24 GPRESSAVG: 3420200 565.42 177.839 100.326 163.337 415.122 124.263 115.71 110.405 -1036.36 ENERGY: 3420200 6347.0291 12364.4098 5045.0053 272.9536 -113640.7256 1283.0589 1.2564 0.0000 35102.5032 -53224.5092 307.5463 -88327.0124 -53040.2531 309.0397 -12070.6518 87.6001 454096.9376 -20.4050 -18.6070 SMD 3420300 -14.5769 -3.41972 -28.7344 0 0 -31.4885 PRESSURE: 3420300 -12298.5 -17.0912 363.076 -17.0912 -12186.5 303.236 359.516 294.459 -12837 GPRESSURE: 3420300 66.9834 152.802 211.74 4.99637 54.866 74.5637 91.6009 132.732 -1206.95 PRESSAVG: 3420300 561.062 102.364 153.374 102.364 486.516 148.666 149.52 143.553 -1051.46 GPRESSAVG: 3420300 568.282 100.855 151.17 109.124 482.392 152.295 143.118 140.284 -1049.64 ENERGY: 3420300 6404.5005 12125.3287 4973.4125 261.0808 -113551.1851 1172.2284 1.9255 0.0000 35369.2502 -53243.4585 309.8834 -88612.7087 -53053.4143 309.4699 -12440.6266 -361.7011 455138.0336 -1.2949 0.3432 SMD 3420400 -14.5446 -3.84602 -28.796 0 0 -10.4056 PRESSURE: 3420400 -11683.1 33.9328 395.132 33.9328 -11757.7 -110.842 391.333 -120.765 -12933 GPRESSURE: 3420400 797.44 370.989 227.398 255.548 728.086 65.7083 167.585 10.2324 -1048.62 PRESSAVG: 3420400 617.696 124.453 165.065 124.453 339.171 -22.6891 161.09 -30.6387 -978.828 GPRESSAVG: 3420400 623.422 119.579 168.463 122.887 341.084 -25.7541 158.698 -26.8396 -976.87 ENERGY: 3420400 6410.1312 12218.8948 5021.0980 247.5691 -113881.6086 1439.6738 3.3955 0.0000 35336.2695 -53204.5767 309.5944 -88540.8462 -53021.6836 309.4080 -12124.5938 158.9671 453785.3412 -7.3203 -4.1212 SMD 3420500 -14.147 -3.83817 -28.6783 0 0 -51.655 PRESSURE: 3420500 -11821.5 -32.4253 208.171 -32.4253 -12261.9 -210.97 213.575 -215.178 -12934.6 GPRESSURE: 3420500 553.482 345.127 242.875 357.531 261.966 -164.576 120.458 -31.5573 -952.215 PRESSAVG: 3420500 720.947 140.643 68.6204 140.643 268.775 52.7964 70.4104 47.0555 -1033.33 GPRESSAVG: 3420500 724.02 128.013 77.0375 140.662 262.708 46.6694 76.4336 47.0113 -1029.7 ENERGY: 3420500 6389.0847 12252.7928 5014.8031 242.8222 -113617.7832 1257.5038 2.7624 0.0000 35211.7101 -53246.3041 308.5031 -88458.0142 -53068.0696 309.5496 -12339.3394 -45.5887 455587.3249 -14.5368 -14.3233 SMD 3420600 -14.0163 -3.7442 -28.4339 0 0 -136.902 PRESSURE: 3420600 -12060.9 -379.948 -80.7151 -379.948 -12197.6 -291.448 -75.6863 -302.411 -13753.4 GPRESSURE: 3420600 189.693 -207.37 -41.7691 -147.498 409.427 -169.94 59.2632 -166.516 -1236.62 PRESSAVG: 3420600 666.663 61.3651 121.333 61.3651 408.461 38.3981 124.42 30.3225 -1032.06 GPRESSAVG: 3420600 655.313 61.1559 123.261 54.7316 409.816 58.7388 127.698 25.3539 -1031.71 ENERGY: 3420600 6376.4170 12358.0493 4974.3026 251.9603 -113671.6994 1404.5930 2.6251 0.0000 35018.2079 -53285.5440 306.8078 -88303.7520 -53105.2555 309.5073 -12670.6323 -212.4985 455306.2737 14.3552 11.1400 SMD 3420700 -13.8672 -3.58501 -29.03 0 -0 69.8259 PRESSURE: 3420700 -11354.8 -79.6119 8.45175 -79.6119 -11859.7 104.711 16.3433 91.4835 -12462.9 GPRESSURE: 3420700 1022.96 176.44 -10.6171 -87.7056 458.16 134.234 96.8585 -151.492 -545.747 PRESSAVG: 3420700 700.259 5.1336 152.706 5.1336 402.158 65.4599 157.256 52.6179 -1102.47 GPRESSAVG: 3420700 693.36 4.16813 150.791 -3.58725 398.926 49.6828 151.196 59.4035 -1107.81 ENERGY: 3420700 6262.8208 12367.3491 5001.3923 232.6771 -113517.1852 1144.7685 2.8246 0.0000 35244.2632 -53261.0897 308.7883 -88505.3529 -53072.0031 308.5667 -11892.4624 311.7907 454148.7482 -0.0192 -5.1758 SMD 3420800 -13.3999 -3.32283 -28.8242 0 0 -2.02424 PRESSURE: 3420800 -11558.6 104.823 -254.406 104.823 -11822.9 593.507 -240.54 569.178 -12656.5 GPRESSURE: 3420800 659.453 95.2183 -99.3364 -70.3805 486.867 287.378 -108.437 233.534 -713.735 PRESSAVG: 3420800 557.809 51.124 -14.3446 51.124 339.559 81.3848 -3.14948 66.5549 -1023.49 GPRESSAVG: 3420800 570.633 61.7903 -15.61 58.4605 340.329 87.9706 -6.18857 60.581 -1030.41 ENERGY: 3420800 6385.2641 12197.3859 5004.0413 247.2992 -113664.3353 1432.6327 3.9443 0.0000 35184.8177 -53208.9500 308.2675 -88393.7677 -53030.1019 308.9748 -12012.6836 144.1949 453765.0644 -42.0398 -39.8153 SMD 3420900 -13.5973 -3.52129 -28.7333 0 0 -33.9395 PRESSURE: 3420900 -11616 488.608 330.601 488.608 -12522.4 414.808 346.495 390.832 -13588 GPRESSURE: 3420900 279.819 332.094 178.499 142.851 -299.703 328.266 289.987 241.519 -1362.29 PRESSAVG: 3420900 707.217 59.8914 56.3313 59.8914 275.016 94.7074 72.896 72.6946 -956.091 GPRESSAVG: 3420900 708.335 54.7088 55.7101 59.2299 276.242 85.6798 72.2802 62.3649 -948.637 ENERGY: 3420900 6335.3170 12357.7305 4972.0124 259.2136 -113111.8100 923.6907 3.8642 0.0000 35062.4966 -53197.4850 307.1958 -88259.9817 -53007.3519 308.0555 -12575.4762 -460.7243 455456.9914 8.7139 11.9800 SMD 3421000 -13.5123 -3.329 -28.8553 0 -0 8.08103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3421000 -12047.8 267.722 49.3884 267.722 -12333.3 -104.01 58.3799 -135.356 -12858.1 GPRESSURE: 3421000 235.906 -0.248892 65.7755 149.018 126.381 -174.232 71.1298 -107.13 -922.329 PRESSAVG: 3421000 779.531 110.258 54.0457 110.258 314.693 83.5239 68.3719 55.6023 -966.878 GPRESSAVG: 3421000 773.291 114.25 46.4418 113.31 313.57 97.2591 78.1953 53.6535 -967.891 TIMING: 3421000 CPU: 49612.7, 0.022991/step Wall: 49612.7, 0.022991/step, 24.511 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3421000 6351.2122 12310.7307 4915.0202 261.9754 -113557.0301 1174.1633 3.7147 0.0000 35293.4683 -53246.7451 309.2194 -88540.2135 -53065.3237 308.9243 -12413.0537 -186.6805 454809.9153 42.4489 39.6566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3421000 WRITING COORDINATES TO DCD FILE AT STEP 3421000 WRITING COORDINATES TO RESTART FILE AT STEP 3421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3421000 FINISHED WRITING RESTART VELOCITIES SMD 3421100 -13.9873 -3.8107 -28.8326 0 0 -0.135117 PRESSURE: 3421100 -11319.1 207.767 -27.2654 207.767 -11806.3 93.6706 -10.7032 61.0013 -12408.9 GPRESSURE: 3421100 1030.75 65.5855 -63.1911 164.453 457.24 81.0324 -77.5918 -148.09 -782.896 PRESSAVG: 3421100 745.098 167.097 -21.8973 167.097 197.592 38.0075 -10.5376 3.18816 -1066.51 GPRESSAVG: 3421100 752.053 162.424 -17.9192 181.659 200.41 31.1397 -10.0667 11.3389 -1070.71 ENERGY: 3421100 6294.4208 12433.4950 4990.8645 243.5306 -113519.9526 1179.0017 5.4995 0.0000 35094.9773 -53278.1632 307.4804 -88373.1405 -53092.8131 309.1396 -11844.7694 235.0312 454495.6009 -41.2745 -39.4145 SMD 3421200 -14.0417 -3.64067 -29.0492 0 -0 74.7672 PRESSURE: 3421200 -11333.2 126.136 -116.727 126.136 -11865.7 -358.966 -108.286 -386.572 -12989 GPRESSURE: 3421200 810.249 -74.5447 -130.762 150.38 587.264 -199.567 -78.6187 -88.1178 -1071.28 PRESSAVG: 3421200 673.738 6.52821 56.5012 6.52821 346.718 53.1428 69.5391 21.4431 -949.822 GPRESSAVG: 3421200 673.71 6.01755 50.1931 -0.590354 349.922 49.3028 70.2582 27.2625 -944.787 ENERGY: 3421200 6269.2609 12329.6502 4954.6457 260.3865 -113686.8067 1377.9195 3.0543 0.0000 35184.3800 -53307.5095 308.2637 -88491.8895 -53122.2705 309.1573 -12062.6293 108.7448 454176.0771 23.5446 26.2817 SMD 3421300 -13.8688 -3.76334 -29.0392 0 -0 70.9369 PRESSURE: 3421300 -11805.9 205.906 107.805 205.906 -12396.8 -243.836 112.014 -260.176 -12589.6 GPRESSURE: 3421300 608.245 82.4276 76.2228 78.4099 -52.8514 -247.462 -38.1096 -101.588 -535.292 PRESSAVG: 3421300 693.683 100.612 61.0434 100.612 239.913 -30.8119 68.4539 -50.0071 -972.089 GPRESSAVG: 3421300 693.894 93.6098 66.1643 88.7426 239.556 -34.2078 63.5926 -49.5574 -971.921 ENERGY: 3421300 6333.0586 12292.5200 4970.0310 228.5683 -113488.9353 1053.5763 2.0118 0.0000 35263.8739 -53345.2952 308.9601 -88609.1691 -53161.2015 308.2054 -12264.0933 6.7004 454449.9577 -12.8308 -12.8236 SMD 3421400 -13.8537 -3.76664 -29.0467 0 -0 73.2001 PRESSURE: 3421400 -11347.3 -96.0825 -190.265 -96.0825 -11725.3 185.731 -189.592 181.912 -12632 GPRESSURE: 3421400 1301.47 62.0098 -14.4932 -26.7799 579.56 -123.862 -178.52 105.645 -382.651 PRESSAVG: 3421400 737.37 138.728 94.1384 138.728 261.382 -23.7118 96.1782 -35.3631 -1011.02 GPRESSAVG: 3421400 738.572 140.583 96.8369 156.87 257.316 -26.2927 104.064 -42.4005 -1016.62 ENERGY: 3421400 6358.8828 12246.8727 4975.0794 253.0742 -113609.3955 1342.7757 1.7876 0.0000 35171.7068 -53259.2162 308.1526 -88430.9230 -53080.8594 308.8964 -11901.5551 499.4579 454091.7789 -4.0888 -6.9107 SMD 3421500 -13.8709 -3.54425 -28.4852 0 0 -122.207 PRESSURE: 3421500 -11787.6 -49.2741 5.27853 -49.2741 -11749.7 131.66 13.2663 126.252 -12913.4 GPRESSURE: 3421500 811.946 -133.43 62.9089 -217.448 587.078 -225.492 -68.2494 89.457 -864.586 PRESSAVG: 3421500 727.71 29.6265 22.6016 29.6265 265.521 62.772 27.2245 61.5736 -1083.77 GPRESSAVG: 3421500 721.44 46.5323 26.5863 23.1438 263.725 68.5561 20.2142 55.9145 -1080.81 ENERGY: 3421500 6330.7402 12173.0922 5019.2818 252.5442 -113504.9456 1260.7384 1.2363 0.0000 35289.9621 -53177.3504 309.1887 -88467.3125 -52990.6025 308.4994 -12150.2683 178.1461 454381.6125 -30.1809 -31.8827 SMD 3421600 -13.9838 -3.95504 -28.983 0 -0 50.3631 PRESSURE: 3421600 -11448.2 -287.719 -94.6136 -287.719 -11466.3 72.4985 -88.7369 63.4508 -13455.4 GPRESSURE: 3421600 1041.72 -133.409 236.151 -135.236 743.631 27.0395 -89.8081 5.55715 -1143.85 PRESSAVG: 3421600 876.454 41.998 29.0753 41.998 377.479 56.7755 35.8684 49.3453 -1219.2 GPRESSAVG: 3421600 873.757 32.4911 21.4788 31.5067 375.555 63.0523 47.2821 53.9979 -1215.87 ENERGY: 3421600 6316.5549 12355.8338 4993.9208 254.6327 -113563.5813 1233.5654 2.7248 0.0000 35285.5955 -53120.7533 309.1504 -88406.3488 -52932.6122 309.8760 -12123.2788 213.8354 455103.2226 11.5788 11.1471 SMD 3421700 -14.2599 -4.04325 -29.255 0 -0 144.527 PRESSURE: 3421700 -11674.1 -210.522 -298.785 -210.522 -11961.2 -198.525 -296.164 -206.21 -13310 GPRESSURE: 3421700 517.848 -103.255 -88.7874 -48.7324 109.273 -37.2325 42.014 -144.723 -1212.27 PRESSAVG: 3421700 799.644 42.035 -93.5363 42.035 231.778 16.0186 -88.6401 5.7402 -1025.35 GPRESSAVG: 3421700 808.431 41.1924 -91.4487 49.7961 233.749 7.37403 -89.0317 3.66963 -1036.25 ENERGY: 3421700 6435.6534 12274.4488 4966.3557 248.7731 -113523.4557 1237.7025 3.4274 0.0000 35284.0546 -53073.0402 309.1369 -88357.0948 -52890.0667 309.5106 -12315.1136 -195.0513 455208.0389 2.0230 1.9770 SMD 3421800 -14.2609 -3.92261 -28.8738 0 -0 11.7369 PRESSURE: 3421800 -11690.7 263.365 -80.9422 263.365 -12159.8 205.895 -77.1277 194.219 -13163.5 GPRESSURE: 3421800 388.206 267.715 -7.99964 323.034 137.228 285.708 27.6071 166.938 -1324.53 PRESSAVG: 3421800 710.522 93.3396 -56.0304 93.3396 332.952 72.7143 -53.2726 63.1713 -1034.86 GPRESSAVG: 3421800 697.606 90.8357 -50.1518 84.7051 339.364 80.5466 -60.9525 65.4768 -1030.7 ENERGY: 3421800 6413.1848 12221.9842 4982.5788 249.3010 -113411.8494 1013.7905 3.4683 0.0000 35360.0630 -53167.4787 309.8029 -88527.5417 -52987.2617 309.5194 -12338.0324 -266.3651 455806.1141 2.8715 2.0889 SMD 3421900 -14.3513 -4.18912 -28.8855 0 -0 15.4619 PRESSURE: 3421900 -11858.8 5.20375 -109.84 5.20375 -11821.7 -180.099 -94.2575 -186.252 -12795.6 GPRESSURE: 3421900 558.941 13.0652 23.3936 -13.2347 367.724 -76.647 120.124 -141.904 -913.694 PRESSAVG: 3421900 673.386 72.6349 16.0806 72.6349 440.452 -31.1878 25.2638 -39.9878 -1036.93 GPRESSAVG: 3421900 670.074 70.0724 10.2168 77.628 443.335 -38.2229 26.9398 -33.1323 -1031.53 ENERGY: 3421900 6400.5764 12258.2951 5002.8373 247.9088 -113492.6883 1183.3227 3.7017 0.0000 35205.9462 -53190.1001 308.4526 -88396.0463 -52998.5077 308.5210 -12158.7119 4.3234 454211.8264 25.6352 27.2924 SMD 3422000 -14.5663 -3.90696 -29.2152 0 -0 129.64 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3422000 -11593.2 109.873 453.971 109.873 -11924.7 44.2547 456.848 43.0651 -12827.3 GPRESSURE: 3422000 665.076 -25.6856 279.128 -54.9057 200.269 -43.4939 299.755 -96.3342 -760.564 PRESSAVG: 3422000 670.367 59.0339 58.8283 59.0339 293.877 -7.14305 67.6178 -10.8838 -974.486 GPRESSAVG: 3422000 678.955 62.3439 54.2847 49.6588 291.746 -1.40218 68.8092 -15.4611 -976.389 TIMING: 3422000 CPU: 49635.6, 0.0228763/step Wall: 49635.6, 0.0228763/step, 24.3823 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3422000 6462.5800 12258.5834 5045.6486 217.2930 -113541.9989 1218.3250 2.3276 0.0000 35175.0553 -53162.1858 308.1820 -88337.2412 -52978.9146 308.7627 -12115.0472 34.9272 454347.1264 -3.4140 -1.8962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3422000 WRITING COORDINATES TO DCD FILE AT STEP 3422000 WRITING COORDINATES TO RESTART FILE AT STEP 3422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3422000 FINISHED WRITING RESTART VELOCITIES SMD 3422100 -14.7033 -3.697 -28.6258 0 0 -75.4496 PRESSURE: 3422100 -10968.5 31.4074 116.368 31.4074 -11403.7 342.81 118.486 342.61 -12305.4 GPRESSURE: 3422100 1137.14 225.129 207.701 -6.12482 892.428 233.06 161.316 249.128 -298.151 PRESSAVG: 3422100 764.983 12.1026 48.6916 12.1026 244.082 98.897 52.189 97.5993 -1038.58 GPRESSAVG: 3422100 763.131 8.44431 66.5915 10.8985 243.35 83.694 49.9105 99.2686 -1034.7 ENERGY: 3422100 6307.2684 12284.4033 4952.9593 249.7751 -113847.0714 1512.1192 4.0383 0.0000 35353.1168 -53183.3909 309.7420 -88536.5077 -52994.3496 309.2358 -11559.1783 577.1394 453802.8230 -9.8395 -9.4055 SMD 3422200 -15.0438 -3.97891 -28.8284 0 0 -5.41132 PRESSURE: 3422200 -11683.1 321.08 27.0793 321.08 -11988.6 126.505 33.5047 119.861 -13111.2 GPRESSURE: 3422200 705.265 261.33 77.0528 111.468 312.555 245.127 139.608 281.96 -1012.02 PRESSAVG: 3422200 771.908 -12.6963 159.998 -12.6963 392.376 -30.4907 165.125 -35.7225 -1147.64 GPRESSAVG: 3422200 780.938 -4.6802 147.516 8.1286 387.77 -18.8598 163.89 -37.8708 -1144.9 ENERGY: 3422200 6398.1555 12318.6543 5002.0594 238.3327 -113657.8353 1283.3684 3.2706 0.0000 35233.7271 -53180.2674 308.6960 -88413.9945 -52992.2795 309.0335 -12260.9529 1.9336 454674.9558 5.5492 7.9358 SMD 3422300 -14.8738 -4.04011 -28.5762 0 0 -93.3646 PRESSURE: 3422300 -11333.4 -163.842 48.8154 -163.842 -12694.6 -62.2566 60.6878 -69.8745 -13606.9 GPRESSURE: 3422300 723.588 -181.801 211.99 -10.53 -244.326 12.0313 178.517 85.1925 -1624.4 PRESSAVG: 3422300 845.592 56.6333 63.0839 56.6333 255.314 72.9088 71.5971 65.7629 -1063.29 GPRESSAVG: 3422300 843.5 46.2894 66.7523 52.9498 260.88 74.3539 63.237 66.9473 -1070.02 ENERGY: 3422300 6375.0513 12181.8498 5007.9944 246.3666 -113109.6818 1020.4903 1.9448 0.0000 35141.0590 -53134.9256 307.8841 -88275.9846 -52950.3455 308.8283 -12544.9669 -381.7118 456185.4972 12.5393 11.4538 SMD 3422400 -14.7155 -3.80221 -28.5188 0 0 -113.659 PRESSURE: 3422400 -11218.4 -229.978 76.8686 -229.978 -11896.5 176.521 77.9565 157.292 -12850.9 GPRESSURE: 3422400 1177.92 -3.36077 109.19 -62.5507 524.779 21.8141 -57.6083 -16.8694 -736.391 PRESSAVG: 3422400 769.763 -38.9087 94.3113 -38.9087 285.3 30.4134 101.145 14.4621 -1118.46 GPRESSAVG: 3422400 762.882 -19.0554 82.0692 -55.1253 289.977 30.3136 104.724 20.4353 -1120.31 ENERGY: 3422400 6350.6143 12289.5068 4993.2740 244.8855 -113891.7157 1550.9643 1.6557 0.0000 35267.6578 -53193.1573 308.9933 -88460.8151 -53007.4521 309.0741 -11988.5829 322.1022 454003.0664 -21.1310 -22.4823 SMD 3422500 -14.632 -4.22213 -28.4391 0 0 -141.698 PRESSURE: 3422500 -11479.2 344.178 -4.0636 344.178 -11518.1 50.9304 -8.79887 37.2958 -13243.8 GPRESSURE: 3422500 848.185 212.069 -31.1519 376.245 475.984 155.5 22.9989 41.5863 -1019.9 PRESSAVG: 3422500 803.167 14.8282 10.2874 14.8282 362.545 152.292 9.43983 135.093 -1121.1 GPRESSAVG: 3422500 805.728 16.3584 21.4546 18.1573 353.41 158.515 13.8789 125.275 -1117.82 ENERGY: 3422500 6431.3074 12379.1715 5026.2080 239.6501 -113590.8483 1257.1344 2.1961 0.0000 35151.3517 -53103.8291 307.9743 -88255.1808 -52918.5967 309.0766 -12080.3422 101.4229 454887.3146 14.8710 13.7725 SMD 3422600 -14.5102 -3.96075 -28.8495 0 -0 0.536782 PRESSURE: 3422600 -11441.2 36.4746 -149.861 36.4746 -12286.9 126.362 -156.862 115.206 -12939.6 GPRESSURE: 3422600 1009.29 30.5399 -77.0221 -11.5493 130.672 188.433 -170.876 208.749 -951.887 PRESSAVG: 3422600 802.822 102.054 36.666 102.054 403.722 87.5524 31.781 78.1262 -1118.78 GPRESSAVG: 3422600 809.178 99.1198 34.0642 95.7002 404.287 79.236 37.151 83.1062 -1120.24 ENERGY: 3422600 6443.3239 12266.4421 4961.8565 243.4919 -113501.9282 1209.8908 2.1654 0.0000 35377.1872 -52997.5704 309.9529 -88374.7575 -52813.7262 309.8049 -12222.5363 62.6911 454390.8645 29.2544 31.0745 SMD 3422700 -14.5902 -3.4696 -29.0283 0 -0 62.2955 PRESSURE: 3422700 -11633.9 -123.706 49.0629 -123.706 -11974.2 184.967 47.6343 179.027 -13959.5 GPRESSURE: 3422700 840.919 -50.6012 37.8419 117.247 174.814 169.266 -116.236 247.04 -1670.12 PRESSAVG: 3422700 795.951 61.7932 35.6866 61.7932 360.621 115.556 32.5826 105.384 -1178.67 GPRESSAVG: 3422700 787.787 50.3892 37.8699 82.6752 358.092 120.305 22.7891 110.224 -1167.85 ENERGY: 3422700 6388.5274 12322.5667 5024.3110 254.3146 -113621.7073 1285.4051 3.7498 0.0000 35306.6053 -53036.2273 309.3345 -88342.8326 -52841.2230 309.1555 -12522.5482 -218.1304 454712.1606 -7.3659 -7.3234 SMD 3422800 -14.3702 -3.61987 -28.4753 0 0 -130.152 PRESSURE: 3422800 -11046.3 48.7783 275.533 48.7783 -11536.1 227.111 278.313 220.081 -12820.3 GPRESSURE: 3422800 1198.75 112.622 131.709 77.4128 694.979 304.328 182.502 364.673 -757.127 PRESSAVG: 3422800 707.137 0.994081 81.4682 0.994081 440.07 149.577 83.1233 143.576 -1207.18 GPRESSAVG: 3422800 708.832 -0.622938 84.1637 -0.177683 439.314 153.718 88.2825 135.136 -1208.66 ENERGY: 3422800 6474.8326 12346.3460 5026.3348 236.8723 -113581.7874 1442.6220 3.8569 0.0000 34975.1355 -53075.7873 306.4304 -88050.9228 -52891.8481 308.9446 -11800.9041 378.8669 453412.7062 -19.9928 -20.1727 SMD 3422900 -14.3069 -3.84243 -28.5021 0 0 -121.212 PRESSURE: 3422900 -11695.4 -27.4658 372.507 -27.4658 -11835.5 418.248 370.495 404.307 -13388.6 GPRESSURE: 3422900 499.566 -151.996 303.811 113.073 475.423 468.244 191.077 261.133 -1351.73 PRESSAVG: 3422900 806.469 32.7799 90.9929 32.7799 370.982 52.6115 93.5198 42.0904 -1159.37 GPRESSAVG: 3422900 806.014 33.8693 84.3047 13.6309 366.518 37.7064 90.6651 60.237 -1156.82 ENERGY: 3422900 6361.3818 12190.2310 4975.9549 238.5037 -113422.7265 1158.3798 4.7108 0.0000 35433.7564 -53059.8081 310.4485 -88493.5645 -52871.3885 310.0258 -12306.5214 -125.5806 454446.6299 6.0282 5.2390 SMD 3423000 -14.3305 -4.10143 -28.5211 0 0 -114.958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3423000 -11275.5 19.121 -431.282 19.121 -11340.8 192.327 -434.503 181.421 -13287.1 GPRESSURE: 3423000 1079.52 -58.0537 -364.956 43.5473 846.033 100.986 -172.104 189.243 -1024.86 PRESSAVG: 3423000 715.669 -26.7175 51.8586 -26.7175 519.378 117.935 48.7656 106.751 -1184.88 GPRESSAVG: 3423000 713.018 -21.1876 55.0724 -13.3247 531.445 122.112 50.024 85.9303 -1196.28 TIMING: 3423000 CPU: 49658.4, 0.0228681/step Wall: 49658.4, 0.0228681/step, 24.3672 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3423000 6427.8091 12385.9334 5001.6090 244.1777 -113548.5916 1302.2571 2.9624 0.0000 35088.1854 -53095.6574 307.4209 -88183.8428 -52915.2918 309.7160 -11967.8040 300.2289 454506.0923 16.7219 16.0611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3423000 WRITING COORDINATES TO DCD FILE AT STEP 3423000 WRITING COORDINATES TO RESTART FILE AT STEP 3423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3423000 FINISHED WRITING RESTART VELOCITIES SMD 3423100 -14.4263 -4.29068 -28.5082 0 0 -119.778 PRESSURE: 3423100 -11589.2 26.5219 258.433 26.5219 -12127.9 -72.5412 262.263 -78.9076 -13355.9 GPRESSURE: 3423100 702.273 71.2557 13.6495 80.0388 61.5752 -48.2694 -75.7733 -245.857 -1053.3 PRESSAVG: 3423100 756.811 -1.30477 45.4983 -1.30477 389.758 57.8203 46.2133 49.1545 -1225.07 GPRESSAVG: 3423100 759.053 1.2994 39.0237 -8.60899 380.978 64.4943 43.0534 48.0376 -1218.08 ENERGY: 3423100 6359.4398 12347.9446 4951.4996 243.8835 -113648.6384 1184.5315 3.6708 0.0000 35463.8083 -53093.8603 310.7118 -88557.6686 -52911.9514 309.4921 -12357.6949 -96.4842 454176.4641 -26.1672 -26.0160 SMD 3423200 -14.2862 -4.20462 -29.0463 0 -0 66.7892 PRESSURE: 3423200 -10596.6 134.414 -184.155 134.414 -11917 155.89 -186.129 144.028 -13774 GPRESSURE: 3423200 1203.92 32.6081 -163.628 41.1182 573.368 33.0017 -7.49581 136.917 -1356.12 PRESSAVG: 3423200 695.3 58.0081 14.5298 58.0081 575.576 -39.5144 15.2902 -47.7398 -1274.45 GPRESSAVG: 3423200 694.008 59.6547 22.567 59.4732 578.612 -41.1483 14.4837 -40.2226 -1282.54 ENERGY: 3423200 6398.0143 12272.1688 4978.5293 263.6185 -113661.3192 1314.2412 4.6736 0.0000 35397.2065 -53032.8671 310.1283 -88430.0736 -52848.3055 309.6682 -12095.8915 140.3901 454652.0140 -1.1924 -3.3079 LDB: ============= START OF LOAD BALANCING ============== 49670.6 LDB: ============== END OF LOAD BALANCING =============== 49670.6 SMD 3423300 -14.4489 -4.17018 -28.8054 0 0 -17.2212 PRESSURE: 3423300 -11879.2 148.247 125.013 148.247 -12110.3 249.126 120.181 230.023 -13238.3 GPRESSURE: 3423300 473.218 246.336 -110.722 246.937 323.59 16.9007 94.3342 -12.1303 -1311.75 PRESSAVG: 3423300 730.229 49.1708 25.376 49.1708 484.659 123.522 18.1539 106.14 -1172.44 GPRESSAVG: 3423300 730.535 37.2133 16.8509 50.5082 485.632 122.323 29.2068 100.556 -1171.6 ENERGY: 3423300 6471.8904 12279.3904 4987.0044 244.3444 -113418.6346 1152.6321 5.3428 0.0000 35313.3069 -52964.7233 309.3932 -88278.0301 -52779.1463 309.6349 -12409.2583 -171.6468 455546.2947 14.1500 14.8552 LDB: ============= START OF LOAD BALANCING ============== 49672.9 LDB: TIME 49672.9 LOAD: AVG 1.51093 MAX 1.55912 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22813 LDB: TIME 49672.9 LOAD: AVG 1.51093 MAX 1.55912 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22813 LDB: ============== END OF LOAD BALANCING =============== 49672.9 SMD 3423400 -14.2806 -4.07359 -28.4105 0 0 -154.769 PRESSURE: 3423400 -10897.1 -238.494 118.364 -238.494 -12005.9 41.4356 112.183 30.2276 -12719.5 GPRESSURE: 3423400 1170.85 -386.741 92.8563 -196.954 491.583 -128.638 37.4785 -165.421 -711.629 PRESSAVG: 3423400 690.029 126.732 84.6219 126.732 410.117 81.9246 82.5689 68.2483 -1087.53 GPRESSAVG: 3423400 691.055 136.909 91.0573 125.765 411.766 82.227 67.2208 71.2967 -1085.04 ENERGY: 3423400 6365.3649 12239.3400 5026.1808 250.6854 -113693.7294 1443.4713 4.6317 0.0000 35432.1043 -52931.9510 310.4341 -88364.0553 -52750.5464 309.7443 -11874.1494 316.9358 454558.4106 4.2057 5.9268 SMD 3423500 -14.0363 -3.78706 -28.6715 0 0 -64.4589 PRESSURE: 3423500 -11733.1 377.247 171.372 377.247 -12258 78.9595 166.124 61.8 -13148.5 GPRESSURE: 3423500 361.235 325.892 -15.7877 403.326 -266.569 3.02055 244.129 -74.2576 -1117.38 PRESSAVG: 3423500 702.262 25.7499 71.1548 25.7499 396.128 134.072 65.2923 120.659 -1066.34 GPRESSAVG: 3423500 710.326 29.6819 69.7532 19.2447 389.746 139.11 71.3291 129.336 -1074.36 ENERGY: 3423500 6516.2356 12289.5335 5024.8108 244.8850 -113583.2101 1266.4470 3.3398 0.0000 35259.8459 -52978.1125 308.9248 -88237.9585 -52790.3680 309.5934 -12379.8978 -340.9050 455855.3655 10.6839 8.5709 SMD 3423600 -14.1144 -4.21226 -28.7079 0 0 -52.1401 PRESSURE: 3423600 -11411.8 -203.208 57.9849 -203.208 -11180.1 -44.0716 60.0847 -59.282 -12678.8 GPRESSURE: 3423600 864.729 72.4317 439.029 119.991 658.112 -269.627 192.704 -279.034 -795.254 PRESSAVG: 3423600 787.677 190.101 126.956 190.101 360.491 -2.04757 125.093 -19.6525 -1112.74 GPRESSAVG: 3423600 787.584 189.066 126.796 184.834 360.44 -16.0025 122.868 -21.686 -1110.44 ENERGY: 3423600 6348.3835 12214.1255 5002.5782 258.9147 -113230.5370 1227.4522 2.7190 0.0000 35159.4891 -53016.8747 308.0456 -88176.3638 -52835.9187 309.2194 -11756.9050 242.5294 456107.9336 11.8091 12.5295 SMD 3423700 -14.3646 -4.45815 -28.6878 0 0 -59.4886 PRESSURE: 3423700 -11542.8 341.224 107.479 341.224 -11413.1 -91.1189 105.811 -107.196 -12961.1 GPRESSURE: 3423700 863.763 267.555 22.5272 332.85 659.36 -45.8067 117.731 -20.616 -1043.72 PRESSAVG: 3423700 636.869 113.038 9.13636 113.038 446.041 -15.9581 9.27951 -30.6136 -1148.85 GPRESSAVG: 3423700 639.576 108.449 10.8027 128.198 449.408 -4.87994 11.4832 -41.7197 -1143.81 ENERGY: 3423700 6368.5852 12221.7437 5067.0061 252.1952 -113636.0385 1442.9666 2.0496 0.0000 35269.2687 -53012.2233 309.0074 -88281.4921 -52814.7895 308.0450 -11972.3561 159.8002 455935.8179 -21.9803 -18.2745 SMD 3423800 -14.1136 -4.50082 -28.5377 0 0 -111.957 PRESSURE: 3423800 -11842.6 347.804 217.817 347.804 -12260.1 165.949 219.642 147.027 -13304.9 GPRESSURE: 3423800 753.691 207.693 14.3701 140.73 150.189 -18.0726 265.174 -48.8599 -946.475 PRESSAVG: 3423800 812.797 142.167 89.6757 142.167 424.58 -26.7384 91.4496 -44.0031 -1239.62 GPRESSAVG: 3423800 798.689 146.115 87.6855 140 436.702 -29.6404 100.957 -40.9979 -1235.28 ENERGY: 3423800 6404.9255 12306.7044 5002.9330 265.8634 -113675.1714 1361.9336 3.7710 0.0000 35327.8978 -53001.1428 309.5211 -88329.0406 -52817.8333 310.0583 -12469.1820 -14.1984 455630.5618 -0.7466 0.0372 SMD 3423900 -14.4184 -5.0012 -28.6929 0 0 -58.3875 PRESSURE: 3423900 -12083 251.727 491.102 251.727 -11960.6 -29.018 497.352 -46.3225 -13338.4 GPRESSURE: 3423900 389.568 246.813 521.327 155.954 301.768 7.70745 422.64 -103.582 -1162.91 PRESSAVG: 3423900 652.456 155.409 100.765 155.409 471.46 -15.1284 104.843 -33.4168 -1195.13 GPRESSAVG: 3423900 658.862 147.096 94.1698 162.889 454.645 -24.6526 103.879 -30.5182 -1200.87 ENERGY: 3423900 6328.0323 12289.4952 4988.3142 242.5305 -113297.1893 1059.6854 2.9785 0.0000 35407.7513 -52978.4018 310.2207 -88386.1531 -52793.7545 309.1662 -12460.6721 -157.1912 455765.7320 -23.7377 -29.1208 SMD 3424000 -14.368 -4.75893 -28.7842 0 0 -27.0197 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3424000 -11429 -10.3309 292.225 -10.3309 -11736.8 -29.8055 300.602 -29.8979 -13396.7 GPRESSURE: 3424000 761.495 268.04 316.812 181.834 431.077 -50.713 308.989 59.4606 -1154.12 PRESSAVG: 3424000 569.701 230.672 85.7392 230.672 455.712 12.9679 94.2394 6.60711 -1029.58 GPRESSAVG: 3424000 561.105 243.058 92.9776 222.02 458.155 24.3116 79.8021 15.9419 -1023.54 TIMING: 3424000 CPU: 49681.3, 0.0228698/step Wall: 49681.3, 0.0228698/step, 24.3627 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3424000 6394.7031 12294.5153 4983.8719 232.4661 -113538.9191 1281.1532 2.8753 0.0000 35407.2384 -52942.0959 310.2162 -88349.3343 -52763.7557 310.2116 -12187.4987 12.8172 455852.5965 -1.3880 -1.4262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3424000 WRITING COORDINATES TO DCD FILE AT STEP 3424000 WRITING COORDINATES TO RESTART FILE AT STEP 3424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3424000 FINISHED WRITING RESTART VELOCITIES SMD 3424100 -14.31 -4.63426 -28.8966 0 -0 11.688 PRESSURE: 3424100 -11153.3 260.339 183.134 260.339 -11011 122.343 183.674 112.588 -13070.4 GPRESSURE: 3424100 710.959 247.607 303.209 431.366 638.357 368.167 64.157 35.4053 -936.381 PRESSAVG: 3424100 670.468 125.634 87.8099 125.634 488.294 48.1704 91.3782 42.2187 -1193.44 GPRESSAVG: 3424100 674.965 114.703 84.8014 125.665 483.757 44.5538 105.668 30.0874 -1192.31 ENERGY: 3424100 6341.8152 12330.1597 5035.3478 258.7620 -113480.6055 1304.0809 1.4707 0.0000 35274.5928 -52934.3764 309.0540 -88208.9692 -52753.7320 310.1359 -11744.8963 137.6449 456521.8050 -11.5583 -11.1969 SMD 3424200 -14.0526 -4.46167 -28.6456 0 0 -75.8579 PRESSURE: 3424200 -11065.9 260.938 233.306 260.938 -11677.1 362.857 240.137 337.226 -13227.9 GPRESSURE: 3424200 836.113 186.65 13.9934 39.4784 406.501 148.469 180.476 229.815 -1126.11 PRESSAVG: 3424200 643.866 153.286 76.4232 153.286 491.936 162.134 78.5155 144.805 -1155.34 GPRESSAVG: 3424200 645.289 152.803 71.0549 155.89 495.58 164.978 74.8672 136.595 -1155.97 ENERGY: 3424200 6355.4928 12263.3163 5029.6565 253.8995 -113228.0154 1081.4310 2.3118 0.0000 35333.7102 -52908.1973 309.5720 -88241.9075 -52724.5485 309.8126 -11990.2793 38.8347 456832.5216 -6.5135 -5.0319 SMD 3424300 -14.6528 -3.98195 -28.8899 0 -0 8.65872 PRESSURE: 3424300 -11053.9 206.912 -32.3604 206.912 -11080.4 -133.993 -29.3353 -155.369 -13291.2 GPRESSURE: 3424300 943.395 -79.5951 -180.3 178.069 813.718 -118.399 -254.856 -139.689 -1143.51 PRESSAVG: 3424300 762.92 139.088 -2.34079 139.088 387.881 79.0316 5.27663 55.8949 -1066.92 GPRESSAVG: 3424300 768.014 138.805 0.769271 141.569 394.405 82.0325 1.60173 66.9376 -1067.88 ENERGY: 3424300 6460.0179 12343.2431 5052.8287 293.5949 -113734.5097 1438.5843 2.9188 0.0000 35185.5487 -52957.7734 308.2739 -88143.3221 -52780.9692 310.1743 -11808.5097 204.5333 456080.5817 27.9617 31.5124 SMD 3424400 -14.7432 -4.1367 -28.9402 0 -0 25.7919 PRESSURE: 3424400 -11797.8 241.343 186.994 241.343 -11846.6 527.995 193.411 513.878 -13724.5 GPRESSURE: 3424400 276.315 -24.6222 121.83 15.1047 212.105 290.286 227.883 357.979 -1404.16 PRESSAVG: 3424400 697.843 104.882 92.2218 104.882 482.015 84.6078 97.519 65.1409 -1206.49 GPRESSAVG: 3424400 694.583 106.328 95.0918 99.8921 479.047 69.6399 102.147 73.5748 -1203.78 ENERGY: 3424400 6394.1209 12368.0296 5001.6204 257.9163 -113363.4474 1120.1129 3.1243 0.0000 35124.3342 -53094.1887 307.7376 -88218.5229 -52908.7392 309.6472 -12456.3103 -305.2476 456573.2778 -8.8767 -10.0487 SMD 3424500 -14.6212 -3.78662 -28.5962 0 0 -94.0676 PRESSURE: 3424500 -11393.3 187.461 -290.046 187.461 -12162.6 435.533 -277.708 423.317 -13578.5 GPRESSURE: 3424500 802.248 172.311 -428.664 67.5041 321.579 479.824 -102.166 378.292 -1026.73 PRESSAVG: 3424500 791.795 105.163 11.6029 105.163 383.212 67.9643 21.2548 57.8513 -1143.18 GPRESSAVG: 3424500 788.553 101.388 6.97816 110.757 379.76 72.7551 27.2598 52.0505 -1136.31 ENERGY: 3424500 6322.8197 12253.2032 5028.8228 243.6577 -113547.5042 1310.3358 3.2335 0.0000 35229.9869 -53155.4446 308.6632 -88385.4315 -52970.3632 308.9230 -12378.1212 32.3641 455291.8924 10.6091 10.6690 SMD 3424600 -14.6642 -3.82081 -28.6838 0 0 -63.9732 PRESSURE: 3424600 -11182.8 157.139 22.1273 157.139 -11719.2 38.6623 31.2925 33.6469 -12909.5 GPRESSURE: 3424600 1329.87 164.343 219.362 176.693 549.508 126.073 -35.7263 136.852 -806.708 PRESSAVG: 3424600 742.825 129.643 17.9089 129.643 394.656 105.432 27.0079 95.9377 -1136.02 GPRESSAVG: 3424600 744.962 138.526 23.9573 123.262 402.736 114.447 26.958 85.2936 -1151.28 ENERGY: 3424600 6231.2485 12248.7615 4990.8383 266.0920 -113809.4704 1627.8911 2.0274 0.0000 35288.2689 -53154.3427 309.1739 -88442.6116 -52967.5498 309.4287 -11937.1683 357.5580 454872.5948 0.4857 -1.1934 SMD 3424700 -14.5909 -4.15673 -28.8633 0 0 -1.99084 PRESSURE: 3424700 -11561.4 28.9398 108.138 28.9398 -11601.4 271.228 112.585 263.429 -13136.9 GPRESSURE: 3424700 799.606 150.344 201.086 263.082 384.765 322.263 133.186 235.397 -1160.04 PRESSAVG: 3424700 730.019 52.1895 77.7744 52.1895 458.858 -18.5759 85.7901 -25.2103 -1176.32 GPRESSAVG: 3424700 725.707 58.9844 70.4873 58.1073 450.486 -18.0529 80.5055 -16.0044 -1171.57 ENERGY: 3424700 6252.1807 12088.5501 4990.9529 252.4286 -113272.5721 1190.8998 1.4721 0.0000 35184.0436 -53312.0444 308.2607 -88496.0880 -53123.0305 308.2843 -12099.9048 8.1108 456162.5084 4.1854 1.5409 SMD 3424800 -14.7883 -4.03189 -28.7163 0 0 -53.3823 PRESSURE: 3424800 -11430.4 179.85 241.775 179.85 -12256.7 -1.34631 245.49 -3.69409 -13957.9 GPRESSURE: 3424800 565.529 31.2211 230.705 284.289 -78.541 -55.6683 251.244 98.4794 -1849.14 PRESSAVG: 3424800 723.006 32.9378 64.7899 32.9378 469.072 47.0341 69.2352 43.3589 -1141.84 GPRESSAVG: 3424800 719.02 13.334 76.658 32.671 483.86 44.1709 48.7304 37.9001 -1140.69 ENERGY: 3424800 6353.2177 12222.9017 5015.5395 246.1080 -113385.9819 1243.1399 1.3301 0.0000 35014.0852 -53289.6598 306.7716 -88303.7450 -53099.6198 308.1436 -12548.3302 -454.0510 456771.6833 16.7465 20.7302 SMD 3424900 -14.8009 -3.85056 -28.6669 0 0 -70.9158 PRESSURE: 3424900 -11647.8 -24.0347 132.439 -24.0347 -11393.7 187.067 137.74 195.176 -13220.1 GPRESSURE: 3424900 512.889 162.807 77.7201 202.266 740.288 -82.4087 -62.7256 80.542 -1272.39 PRESSAVG: 3424900 615.788 138.578 -8.52562 138.578 636.905 -5.11987 -3.3951 0.635788 -1247.72 GPRESSAVG: 3424900 622.013 152.12 -13.775 131.805 626.636 -13.0446 18.6115 8.6893 -1255.5 ENERGY: 3424900 6374.7007 12179.1007 4961.9447 250.9823 -113668.5707 1424.8695 1.2582 0.0000 35239.5037 -53236.2108 308.7466 -88475.7145 -53047.2418 308.4796 -12087.2070 -6.4028 457152.3327 1.6589 -2.2822 SMD 3425000 -15.0189 -3.88666 -29.2001 0 -0 113.992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3425000 -11909.2 -0.326221 143.533 -0.326221 -11919 241.437 148.761 247.398 -13429.9 GPRESSURE: 3425000 480.462 81.8615 130.066 100.018 222.876 72.0019 24.2401 122.497 -1195.87 PRESSAVG: 3425000 609.015 68.8718 -1.20938 68.8718 581.615 -75.0575 5.84641 -67.4474 -1281.2 GPRESSAVG: 3425000 601.697 65.2617 -7.84015 69.5468 589.817 -64.0921 7.28722 -69.7177 -1282.9 TIMING: 3425000 CPU: 49704.4, 0.0230597/step Wall: 49704.4, 0.0230597/step, 24.5586 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3425000 6385.9126 12109.0331 4982.1292 253.3937 -113565.6652 1441.7365 3.0921 0.0000 35223.4300 -53166.9380 308.6058 -88390.3680 -52984.5965 308.5225 -12419.3519 -164.1774 457055.1815 -30.1893 -30.4611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3425000 WRITING COORDINATES TO DCD FILE AT STEP 3425000 WRITING COORDINATES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART VELOCITIES SMD 3425100 -15.0218 -3.75081 -29.1621 0 -0 100.445 PRESSURE: 3425100 -11598.4 -83.0811 -127.081 -83.0811 -11999 97.1411 -128.675 101.862 -13174.6 GPRESSURE: 3425100 609.602 -182.477 -67.9174 -40.2376 187.307 -31.4614 -54.0008 -2.19777 -1094.69 PRESSAVG: 3425100 701.828 136.781 79.2681 136.781 579.9 53.1324 81.442 59.0901 -1229.01 GPRESSAVG: 3425100 710.27 134.016 94.0372 141.553 564.914 39.5507 67.4004 62.4163 -1221.89 ENERGY: 3425100 6411.8832 12173.7835 4983.7672 226.2862 -113460.6157 1324.9554 2.9144 0.0000 35227.6139 -53109.4119 308.6424 -88337.0258 -52923.6576 309.2204 -12257.3460 -99.2603 457231.9360 17.5714 17.7655 SMD 3425200 -14.7527 -4.01932 -29.0016 0 -0 44.3163 PRESSURE: 3425200 -11505.8 202.058 -38.661 202.058 -11498.4 136.025 -40.0555 136.802 -12843.9 GPRESSURE: 3425200 546.077 -4.03578 -127.272 202.008 580.435 33.6298 -102.107 -26.6835 -781.528 PRESSAVG: 3425200 600.302 44.1233 5.11936 44.1233 532.879 2.21232 2.95288 4.64292 -1086.24 GPRESSAVG: 3425200 598.434 45.437 0.792391 45.8472 534.945 13.2991 11.4416 -7.88681 -1087.27 ENERGY: 3425200 6405.9561 12255.1575 4955.1128 243.0860 -113347.9763 1144.4186 1.0084 0.0000 35165.8327 -53177.4041 308.1012 -88343.2368 -52993.3028 308.9057 -11949.3617 114.9948 456336.4805 15.6464 15.3680 SMD 3425300 -14.9568 -4.07126 -29.1921 0 -0 110.145 PRESSURE: 3425300 -10991.3 -338.516 247.373 -338.516 -11222.1 -167.644 252.532 -165.347 -12962.3 GPRESSURE: 3425300 997.764 -74.4398 -106.966 -78.8636 799.194 -164.477 226.473 -44.4648 -865.75 PRESSAVG: 3425300 632.766 69.0083 21.7872 69.0083 524.808 76.0339 23.6855 80.4357 -1209.63 GPRESSAVG: 3425300 635.006 62.7003 12.9269 69.492 528.025 71.7512 24.2182 89.3959 -1208.28 ENERGY: 3425300 6397.7448 12273.9174 5047.2551 237.9624 -113406.0442 1314.4177 1.4927 0.0000 35084.6938 -53048.5603 307.3903 -88133.2541 -52864.1832 308.4005 -11725.2417 310.4025 455299.1735 -17.3535 -15.0816 SMD 3425400 -14.9079 -4.26909 -29.2739 0 -0 138.239 PRESSURE: 3425400 -12047.1 147.488 -28.7177 147.488 -11712.7 184.986 -24.02 197.09 -13550.8 GPRESSURE: 3425400 317.959 226.728 -85.0047 253.227 409.671 84.6069 -6.60863 123.388 -1625.42 PRESSAVG: 3425400 668.653 68.1272 98.9955 68.1272 578.053 -15.9836 105.316 -7.21951 -1226.68 GPRESSAVG: 3425400 674.602 72.6874 101.641 62.0152 581.468 -12.9269 104.049 -9.46831 -1226.54 ENERGY: 3425400 6454.0501 12187.5129 5005.9667 246.2027 -113584.2177 1212.3713 1.4154 0.0000 35329.3456 -53147.3529 309.5338 -88476.6985 -52967.3933 308.9427 -12436.8772 -299.2625 455749.2850 6.6754 9.8443 SMD 3425500 -14.7597 -4.25994 -29.1143 0 -0 82.4341 PRESSURE: 3425500 -11728.1 193.5 -11.3033 193.5 -11866.3 -277.111 -2.33688 -278.758 -13130.9 GPRESSURE: 3425500 612.475 122.139 -77.2304 238.649 257.593 -237.48 65.9209 -282.528 -1027.07 PRESSAVG: 3425500 664.485 127.873 108.3 127.873 628.952 -19.7828 115.156 -13.6391 -1220.88 GPRESSAVG: 3425500 661.005 133.441 111.858 122.144 629.432 -24.9453 119.613 -13.7236 -1224.91 ENERGY: 3425500 6299.2179 12400.7168 5025.8890 251.7138 -113445.3632 1267.9634 1.5189 0.0000 34991.2024 -53207.1411 306.5712 -88198.3434 -53027.3703 309.1028 -12241.7592 -52.3352 456619.6851 24.1843 21.8431 SMD 3425600 -14.8952 -4.2062 -29.3958 0 -0 179.884 PRESSURE: 3425600 -11818.6 -25.4314 119.175 -25.4314 -11705.2 -31.0332 130.39 -38.805 -13756.7 GPRESSURE: 3425600 726.103 -184.568 282.33 -29.5174 509.864 333.153 146.001 70.6195 -1424.9 PRESSAVG: 3425600 783.108 -23.4149 107.393 -23.4149 414.63 95.6255 118.495 90.4208 -1214.67 GPRESSAVG: 3425600 784.639 -25.6948 101.526 -13.1542 411.264 106.747 121.484 91.3584 -1208.99 ENERGY: 3425600 6364.9296 12175.6014 4946.5465 247.8596 -113310.5941 1143.3835 1.6408 0.0000 35217.6099 -53213.0228 308.5548 -88430.6327 -53028.5173 307.9565 -12426.8080 -62.9788 457701.2182 -5.6428 -4.3624 SMD 3425700 -14.6092 -3.86807 -29.2535 0 -0 130.092 PRESSURE: 3425700 -11609.3 469.315 -136.793 469.315 -12119.1 38.1602 -123.536 23.0223 -13697.5 GPRESSURE: 3425700 668.89 357.175 -22.6076 291.686 249.852 228.138 -90.1465 114.09 -1618.42 PRESSAVG: 3425700 866.653 -0.7328 53.9338 -0.7328 381.166 -13.7017 66.0838 -26.167 -1172.67 GPRESSAVG: 3425700 859.469 -9.17513 55.8193 3.49795 380.446 -25.1678 62.0185 -22.22 -1169.94 ENERGY: 3425700 6441.6840 12201.3421 4967.2054 228.8791 -113547.0532 1131.1888 2.5218 0.0000 35355.7276 -53218.5046 309.7649 -88574.2322 -53035.8881 309.0900 -12475.3125 -233.2267 456343.4162 25.0488 23.3246 SMD 3425800 -14.4003 -4.0528 -29.3006 0 -0 146.115 PRESSURE: 3425800 -11575.3 172.421 -196.565 172.421 -11257.8 289.983 -184.09 280.97 -13284.4 GPRESSURE: 3425800 788.55 3.41727 -194.702 285.502 916.863 203.641 -22.2197 36.3892 -992.344 PRESSAVG: 3425800 844.878 93.4157 57.8357 93.4157 415.874 43.7715 70.4027 31.8326 -1191.11 GPRESSAVG: 3425800 844.858 97.6193 55.4362 83.724 420.02 48.5065 65.2378 13.6384 -1198.95 ENERGY: 3425800 6431.4970 12262.0044 5020.3960 266.6003 -113484.4340 1245.0398 2.3293 0.0000 35161.6700 -53094.8972 308.0647 -88256.5672 -52914.4799 308.9228 -12039.1720 237.6896 455357.7846 23.2144 21.9749 SMD 3425900 -14.2145 -3.79929 -29.1268 0 -0 85.3729 PRESSURE: 3425900 -11023.9 215.836 296.788 215.836 -12045.9 2.12647 299.126 -7.92327 -13719.5 GPRESSURE: 3425900 1241.47 -115.768 344.697 21.8867 475.431 -31.3544 -5.54876 -66.0723 -1215.05 PRESSAVG: 3425900 869.327 106.997 121.105 106.997 410.014 34.6903 126.527 24.6875 -1225.46 GPRESSAVG: 3425900 874.645 115.696 126.2 108.752 406.918 33.0987 122.537 38.2452 -1214.22 ENERGY: 3425900 6359.4254 12211.5658 4977.8339 235.4531 -113626.9082 1441.3965 0.8796 0.0000 35333.1314 -53067.2225 309.5669 -88400.3539 -52877.6827 308.6899 -12263.1057 167.2844 454899.2309 17.9595 22.4481 SMD 3426000 -13.6473 -3.80077 -29.1042 0 -0 77.2034 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3426000 -11306.9 -496.834 356.267 -496.834 -12057.6 46.8137 361.143 38.4302 -13945.9 GPRESSURE: 3426000 883.622 -257.927 223.911 -475.251 328.217 97.1134 332.187 -19.3546 -1799.75 PRESSAVG: 3426000 798.936 16.1513 152.406 16.1513 421.902 22.1494 156.048 8.69745 -1302.62 GPRESSAVG: 3426000 799.556 19.8425 157.83 22.4462 429.196 25.1451 150.649 5.88185 -1304.82 TIMING: 3426000 CPU: 49727.4, 0.0230316/step Wall: 49727.4, 0.0230316/step, 24.5222 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3426000 6360.5497 12233.4967 5059.7823 269.4652 -113572.3193 1223.9131 0.8152 0.0000 35196.6027 -53227.6944 308.3707 -88424.2971 -53044.2196 308.8785 -12436.7927 -195.9702 455158.6916 -27.2610 -25.3570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3426000 WRITING COORDINATES TO DCD FILE AT STEP 3426000 WRITING COORDINATES TO RESTART FILE AT STEP 3426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3426000 FINISHED WRITING RESTART VELOCITIES SMD 3426100 -14.321 -3.82924 -29.0326 0 -0 51.9644 PRESSURE: 3426100 -11320.3 -115.341 308.247 -115.341 -11735.8 268.095 308.806 278.498 -12769 GPRESSURE: 3426100 987.561 -28.8984 57.7287 150.548 603.611 178.435 101.099 233.948 -743.602 PRESSAVG: 3426100 751.41 51.6441 90.4349 51.6441 478.608 56.1121 93.2254 56.5705 -1255.88 GPRESSAVG: 3426100 746.184 54.3294 80.9402 47.6553 475.972 55.9196 100.295 51.2643 -1262.56 ENERGY: 3426100 6276.0158 12289.0019 5047.2879 231.7347 -113828.0576 1392.7518 0.9958 0.0000 35202.4081 -53387.8614 308.4216 -88590.2696 -53201.8616 308.6384 -11941.7224 282.5234 454343.6826 -8.6191 -13.4669 SMD 3426200 -15.2133 -3.91599 -29.182 0 -0 103.508 PRESSURE: 3426200 -11538.1 63.7399 505.972 63.7399 -11789.1 312.245 505.648 329.45 -13500.6 GPRESSURE: 3426200 850.023 114.38 288.493 171.844 597.479 172.278 339.316 213.77 -1071.97 PRESSAVG: 3426200 760.654 87.0756 58.2294 87.0756 498.371 120.513 59.797 134.33 -1232.36 GPRESSAVG: 3426200 762.46 72.4591 47.7181 96.9924 492.754 123.25 65.3327 129.034 -1224.79 ENERGY: 3426200 6356.1770 12293.8572 5041.2010 259.1072 -113811.4373 1404.3067 0.8814 0.0000 35048.7873 -53407.1195 307.0757 -88455.9068 -53224.9878 308.7381 -12275.9213 125.1759 453954.0184 8.8893 10.1428 SMD 3426300 -14.8902 -4.01865 -29.03 0 -0 50.365 PRESSURE: 3426300 -11258.8 385.198 349.395 385.198 -11819.1 360.492 345.08 366.901 -12918.9 GPRESSURE: 3426300 772.009 389.868 195.489 349.473 471.55 109.348 276.202 111.218 -1150.74 PRESSAVG: 3426300 794.935 161.816 143.633 161.816 501.874 127.867 141.716 139.841 -1213.43 GPRESSAVG: 3426300 791.512 164.175 161.725 152.15 503.638 128.989 135.169 145.394 -1218.96 ENERGY: 3426300 6376.4391 12176.0106 4997.5525 249.7252 -113883.6086 1445.8318 0.3360 0.0000 35179.4450 -53458.2683 308.2204 -88637.7133 -53277.4565 307.9714 -11998.9526 30.9385 454048.7494 27.7924 25.3974 SMD 3426400 -14.7964 -3.71803 -28.9794 0 -0 32.46 PRESSURE: 3426400 -11491.7 214.31 166.406 214.31 -11791.1 158.52 165.728 163.393 -13144.2 GPRESSURE: 3426400 819.425 405.755 83.9549 324.546 604.428 -73.2189 136.186 112.473 -1062.48 PRESSAVG: 3426400 747.863 160.961 91.4216 160.961 374.002 58.9052 88.0273 64.4599 -1171.45 GPRESSAVG: 3426400 744.939 165.298 87.3491 156.415 378.975 55.9672 105.729 72.5188 -1165.04 ENERGY: 3426400 6316.7179 12106.2727 5017.5171 242.2313 -113770.7976 1323.0189 0.5937 0.0000 35336.0351 -53428.4110 309.5924 -88764.4460 -53236.5394 308.4010 -12142.3068 120.4562 455042.8759 -16.5291 -13.7093 SMD 3426500 -14.7449 -3.49468 -29.0386 0 -0 52.6783 PRESSURE: 3426500 -11982.6 394.038 108.949 394.038 -12200.1 154.681 107.735 152.264 -12872.8 GPRESSURE: 3426500 386.898 389.768 -43.6952 320.717 131.807 -18.4162 43.5669 47.1966 -1014.91 PRESSAVG: 3426500 602.704 183.203 123.866 183.203 405.286 91.1994 122.825 93.2901 -992.606 GPRESSAVG: 3426500 606.947 179.845 119.68 188.331 401.147 84.1686 118.257 89.3668 -996.774 ENERGY: 3426500 6433.7967 12212.9932 5034.9619 257.0296 -113341.1566 988.7749 0.4151 0.0000 34885.7645 -53527.4206 305.6474 -88413.1850 -53347.2548 307.6838 -12351.8440 -165.4020 455319.1339 5.1279 3.7735 SMD 3426600 -14.455 -3.54357 -28.6546 0 0 -81.0779 PRESSURE: 3426600 -11447.1 92.4741 -59.8141 92.4741 -11741.8 -51.4898 -62.1987 -62.4908 -12873.9 GPRESSURE: 3426600 577.292 222.199 66.8633 110.511 460.907 -255.534 -33.2706 -137.826 -924.026 PRESSAVG: 3426600 626.605 179.47 104.172 179.47 515.948 99.5474 102.996 90.2648 -1204.6 GPRESSAVG: 3426600 629.094 175.223 105.342 178.881 514.906 96.3624 96.1155 103.28 -1199.66 ENERGY: 3426600 6453.6685 12203.2943 4990.1408 253.0747 -113858.5412 1313.0088 0.9983 0.0000 35162.2596 -53482.0963 308.0698 -88644.3559 -53303.2898 307.7208 -12020.9398 38.0577 454450.0761 -20.6806 -18.5528 SMD 3426700 -14.6635 -3.78665 -29.0021 0 -0 39.2867 PRESSURE: 3426700 -11682.8 157.022 -119.203 157.022 -11485.8 438.722 -128.789 431.046 -13724.6 GPRESSURE: 3426700 783.395 157.756 -64.7238 220.811 872.004 209.013 -36.9909 222.145 -1519.38 PRESSAVG: 3426700 672.676 167.358 -34.4876 167.358 498.014 154.655 -38.2583 149.225 -1071.44 GPRESSAVG: 3426700 673.432 165.691 -38.5388 165.231 499.915 163.366 -33.6018 141.253 -1066.79 ENERGY: 3426700 6390.5311 12162.9908 5022.8895 257.3913 -113642.8712 1319.1514 1.6657 0.0000 35001.2696 -53486.9819 306.6594 -88488.2514 -53306.2937 307.6318 -12297.7209 45.3411 454071.5843 33.0828 35.5189 SMD 3426800 -14.4637 -3.49926 -28.8298 0 0 -20.9078 PRESSURE: 3426800 -11863.8 -39.3446 32.1565 -39.3446 -12242.9 48.4952 27.5996 59.2163 -13823.3 GPRESSURE: 3426800 676.949 -47.2079 -5.56235 41.1177 62.2031 -8.77734 -200.885 -67.4107 -1695.65 PRESSAVG: 3426800 665.215 137.527 8.46999 137.527 529.765 185.858 -1.38656 183.966 -1298.44 GPRESSAVG: 3426800 666.843 144.722 0.337311 132.489 538.454 192.119 -8.32889 169.804 -1308.25 ENERGY: 3426800 6324.2505 12211.9852 5028.3899 247.2333 -113344.2203 819.3892 2.3144 0.0000 35314.2100 -53396.4478 309.4011 -88710.6578 -53208.8559 308.0721 -12643.3328 -318.8317 454599.5486 -34.4878 -34.3187 SMD 3426900 -14.5631 -3.38765 -29.1862 0 -0 102.551 PRESSURE: 3426900 -11824.7 233.087 157.905 233.087 -11832.5 71.5191 156.723 93.5651 -13492.8 GPRESSURE: 3426900 623.764 185.334 190.047 114.624 696.466 -162.075 72.5044 10.6803 -1256.53 PRESSAVG: 3426900 808.063 155.182 -87.7295 155.182 527.861 173.318 -89.9538 192.054 -1203.01 GPRESSAVG: 3426900 800.871 144.465 -81.7217 163.136 518.744 162.493 -84.2145 200.124 -1200.82 ENERGY: 3426900 6362.2044 12236.9277 5036.7013 262.7911 -113599.1631 1290.6583 2.4536 0.0000 35105.3057 -53302.1209 307.5709 -88407.4266 -53120.1727 308.4414 -12383.3232 21.2327 453704.6650 44.3030 39.5979 SMD 3427000 -15.0232 -3.80226 -29.4795 0 -0 204.09 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3427000 -11769.6 221.524 -136.805 221.524 -11987.7 50.8379 -143.946 57.4733 -13939.2 GPRESSURE: 3427000 642.481 187.131 -93.9686 185.95 530.071 -87.0703 -343.337 -119.554 -1530.26 PRESSAVG: 3427000 681.703 176.501 56.1773 176.501 577.727 189.524 53.2947 203.054 -1228.2 GPRESSAVG: 3427000 678.384 187.849 62.5639 162.312 586.436 193.373 43.1032 210.716 -1232.07 TIMING: 3427000 CPU: 49750.3, 0.022869/step Wall: 49750.3, 0.022869/step, 24.3428 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3427000 6463.2906 12173.4324 4949.8855 248.0889 -113095.4049 903.9675 2.0032 0.0000 35104.5677 -53250.1691 307.5644 -88354.7368 -53068.4807 308.9305 -12565.5386 -119.2346 455064.7866 10.4098 10.9184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3427000 WRITING COORDINATES TO DCD FILE AT STEP 3427000 WRITING COORDINATES TO RESTART FILE AT STEP 3427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3427000 FINISHED WRITING RESTART VELOCITIES SMD 3427100 -15.554 -3.84602 -29.6253 0 -0 254.406 PRESSURE: 3427100 -11262.3 -173.741 -127.767 -173.741 -11886 364.133 -131.321 370.604 -13402 GPRESSURE: 3427100 825.769 -152.031 -301.277 -199.848 400.949 408.635 -60.4626 233.283 -1104.03 PRESSAVG: 3427100 640.269 54.0103 -20.891 54.0103 502.288 216.8 -26.4239 222.481 -1151.18 GPRESSAVG: 3427100 646.024 46.704 -26.4066 61.2191 482.646 216.737 -27.089 220.975 -1146.69 ENERGY: 3427100 6386.4220 12344.8673 4989.5307 237.6962 -113493.9129 1149.1518 1.8133 0.0000 35042.8293 -53341.6024 307.0235 -88384.4316 -53158.6447 308.4211 -12183.4059 40.8949 455118.7336 -2.8739 -6.0071 SMD 3427200 -15.1208 -3.45943 -29.1968 0 -0 105.205 PRESSURE: 3427200 -11374.1 -19.8357 186.4 -19.8357 -12128.8 426.155 182.411 425.879 -13636.3 GPRESSURE: 3427200 842.365 -314.005 90.3561 -83.2676 421.516 316.406 129.021 315.007 -1234.72 PRESSAVG: 3427200 626.258 22.1489 67.7337 22.1489 392.291 309.153 65.0222 308.126 -1108.12 GPRESSAVG: 3427200 630.273 16.1575 68.6465 30.2132 401.525 299.219 76.7449 304.261 -1107.65 ENERGY: 3427200 6416.7498 12193.4785 4928.0554 273.6674 -113623.8956 1217.1898 0.7315 0.0000 35239.6050 -53354.4181 308.7475 -88594.0231 -53170.0609 309.2255 -12379.7538 9.7203 454678.8580 -29.8586 -25.2847 LDB: ============= START OF LOAD BALANCING ============== 49762.5 LDB: ============== END OF LOAD BALANCING =============== 49762.5 SMD 3427300 -14.9846 -3.63246 -28.8458 0 0 -17.0948 PRESSURE: 3427300 -11622.8 175.593 162.131 175.593 -11765.9 703.161 160.987 703.6 -13827.7 GPRESSURE: 3427300 426.665 35.9643 105.728 227.797 446.537 431.769 -30.4442 475.549 -1528.11 PRESSAVG: 3427300 648.924 124.896 102.865 124.896 533.932 291.094 107.675 282.337 -1171.24 GPRESSAVG: 3427300 644.007 136.609 104.683 123.3 530.453 297.472 98.4106 288.391 -1167.31 ENERGY: 3427300 6387.1963 12224.8836 5043.4985 254.1378 -113527.4774 1085.3140 0.3344 0.0000 35100.6385 -53431.4743 307.5300 -88532.1128 -53252.7851 308.6483 -12405.4809 -218.3023 455562.5977 3.8713 2.3840 LDB: ============= START OF LOAD BALANCING ============== 49764.8 LDB: TIME 49764.8 LOAD: AVG 1.50872 MAX 1.56505 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22548 LDB: TIME 49764.8 LOAD: AVG 1.50872 MAX 1.56505 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22548 LDB: ============== END OF LOAD BALANCING =============== 49764.8 SMD 3427400 -15.1283 -3.62865 -28.5656 0 0 -114.774 PRESSURE: 3427400 -11010.5 297.776 443.343 297.776 -11234.2 414.873 442.61 410.742 -12775.8 GPRESSURE: 3427400 977.935 101.164 215.813 56.9481 1084.07 215.59 194.859 177.061 -734.251 PRESSAVG: 3427400 599.087 131.08 101.593 131.08 587.378 244.165 99.4117 244.711 -1127.39 GPRESSAVG: 3427400 602.646 126.78 103.752 126.429 589.232 248.679 104.878 228.821 -1129.89 ENERGY: 3427400 6266.4700 12204.3910 4977.2155 244.0272 -113593.3749 1323.0863 0.7837 0.0000 35172.4867 -53404.9144 308.1595 -88577.4011 -53226.4774 308.1074 -11673.5112 442.5854 454812.6216 19.6927 20.6624 SMD 3427500 -14.573 -3.51869 -28.7161 0 0 -62.8552 PRESSURE: 3427500 -11696.8 128.876 -12.0613 128.876 -11913.3 599.853 -8.37315 606.897 -13301.2 GPRESSURE: 3427500 414.312 -93.2191 -60.1592 -150.408 359.178 475.568 -16.9879 399.928 -1079.99 PRESSAVG: 3427500 607.235 123.901 42.636 123.901 544.668 240.526 44.3434 242.801 -1174.67 GPRESSAVG: 3427500 609.885 126.228 51.9754 119.152 547.219 250.491 48.9996 246.55 -1179.83 ENERGY: 3427500 6332.0719 12125.5920 4990.8704 230.3634 -113178.7309 1025.8640 1.4378 0.0000 35017.2883 -53455.2431 306.7997 -88472.5314 -53271.5883 307.3728 -12303.7895 -102.1673 456201.0205 -7.5891 -7.5736 SMD 3427600 -14.2268 -3.36125 -29.2049 0 -0 106.621 PRESSURE: 3427600 -11410.7 301.137 9.90521 301.137 -12160.8 462.211 2.88862 464.197 -13655.6 GPRESSURE: 3427600 574.086 94.4704 -28.5973 193.907 457.33 424.469 -110.427 280.828 -1475.04 PRESSAVG: 3427600 772.014 61.7838 75.9865 61.7838 443.523 195.346 74.4742 201.271 -1169.53 GPRESSAVG: 3427600 766.915 57.1054 73.9748 67.7761 447.749 178.187 74.7848 208.523 -1171.66 ENERGY: 3427600 6412.4187 12125.5686 4952.1333 250.3731 -113722.8557 1328.0538 2.1410 0.0000 35225.6539 -53426.5133 308.6253 -88652.1672 -53242.5166 307.3187 -12409.0601 -147.8734 455014.1002 15.3341 14.3336 SMD 3427700 -14.4436 -2.91248 -29.1157 0 -0 75.2758 PRESSURE: 3427700 -11540.7 -169.19 159.798 -169.19 -11544.4 876.629 169.908 864.169 -13182.5 GPRESSURE: 3427700 1092.91 161.72 186.981 153.624 548.846 545.863 146.163 533.782 -982.862 PRESSAVG: 3427700 755.323 50.2402 25.5017 50.2402 472.225 245.042 25.4389 237.636 -1207.52 GPRESSAVG: 3427700 751.924 58.4567 18.0095 51.558 470.781 239.811 26.6882 237.778 -1206.5 ENERGY: 3427700 6349.4160 12130.1425 4941.5557 243.5908 -113464.0442 1164.0539 2.1508 0.0000 35153.5007 -53479.6339 307.9931 -88633.1346 -53295.9507 308.3283 -12089.2168 219.6312 455711.9650 6.6756 5.4022 SMD 3427800 -14.5902 -3.16006 -29.113 0 -0 73.9941 PRESSURE: 3427800 -11765.9 -40.4312 260.422 -40.4312 -11887 387.461 263.031 390.252 -13696.2 GPRESSURE: 3427800 607.446 -100.014 113.061 -75.0366 203.331 124.312 132.902 192.512 -1537.4 PRESSAVG: 3427800 664.912 58.6108 21.5526 58.6108 479.408 156.709 27.1562 154.305 -1102.93 GPRESSAVG: 3427800 673.499 53.973 22.8038 61.5328 474.986 165.034 15.7497 155.755 -1102.24 ENERGY: 3427800 6320.7217 12320.7470 4931.0487 244.3717 -113473.7410 1225.4661 1.8078 0.0000 34898.1860 -53531.3919 305.7562 -88429.5780 -53347.0920 308.5074 -12449.6736 -242.2082 455996.8490 13.7984 15.4165 SMD 3427900 -14.6128 -3.24617 -29.1771 0 -0 95.9143 PRESSURE: 3427900 -10923.8 183.136 -42.7227 183.136 -11460.5 -67.6799 -38.954 -65.0915 -13121.8 GPRESSURE: 3427900 1307 -23.4583 -112.259 56.7194 804.711 -298.435 -72.1894 -13.3011 -1184.2 PRESSAVG: 3427900 739.31 99.7908 23.3482 99.7908 441.088 122.291 25.4931 124.759 -1174.33 GPRESSAVG: 3427900 732.224 101.061 12.4747 92.6881 445.931 120.957 42.3409 124.162 -1171.35 ENERGY: 3427900 6248.2811 12128.7923 4975.6885 260.5136 -113725.9876 1394.1069 1.2359 0.0000 35211.1493 -53506.2200 308.4982 -88717.3694 -53315.5550 307.4288 -11835.3904 309.1687 456311.1128 2.0213 2.2670 SMD 3428000 -14.4022 -3.48046 -29.054 0 -0 52.8114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3428000 -12065.6 -201.835 380.798 -201.835 -11733.1 201.128 384.207 209.19 -13061.3 GPRESSURE: 3428000 434.323 -83.8687 312.307 -77.2179 575.472 -3.1899 -20.5788 253.72 -865.405 PRESSAVG: 3428000 602.618 118.68 -92.2395 118.68 424.569 129.911 -87.4005 135.14 -1066.5 GPRESSAVG: 3428000 607.477 121.988 -74.1055 127.074 418.119 133.248 -102.045 130.526 -1064.74 TIMING: 3428000 CPU: 49773.2, 0.0229751/step Wall: 49773.2, 0.0229751/step, 24.4494 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3428000 6313.7391 12210.3942 4920.0832 230.6521 -113728.8087 1400.6825 1.5125 0.0000 35069.3448 -53582.4003 307.2558 -88651.7451 -53398.0567 307.3156 -12286.6508 48.1301 455311.3617 -13.1051 -13.0491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3428000 WRITING COORDINATES TO DCD FILE AT STEP 3428000 WRITING COORDINATES TO RESTART FILE AT STEP 3428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3428000 FINISHED WRITING RESTART VELOCITIES SMD 3428100 -14.7305 -3.9625 -28.8405 0 0 -21.7205 PRESSURE: 3428100 -11513.1 62.2008 -177.194 62.2008 -11853.3 543.347 -175.165 545.346 -13095.1 GPRESSURE: 3428100 1004.52 -34.0917 -213.324 2.48954 410.546 228.693 -174.971 292.914 -1071.8 PRESSAVG: 3428100 663.43 70.6982 -10.0166 70.6982 459.187 168.765 -8.40942 173.721 -1056.5 GPRESSAVG: 3428100 666.012 74.1909 -18.5905 69.4269 457.532 171.766 -6.91107 173.588 -1054.81 ENERGY: 3428100 6256.2923 12211.5031 4972.2616 237.2669 -113761.1428 1283.1593 0.8500 0.0000 35100.8168 -53698.9929 307.5315 -88799.8097 -53512.6967 307.3715 -12153.8175 114.4208 454522.9581 22.0394 22.9098 SMD 3428200 -14.9263 -3.98337 -28.9922 0 -0 30.6503 PRESSURE: 3428200 -11354.6 215.842 308.23 215.842 -11505.4 281.727 308.71 280.422 -13053.7 GPRESSURE: 3428200 761.269 202.702 285.282 101.108 565.571 184.726 -71.4421 317.642 -1040.95 PRESSAVG: 3428200 674.361 111.385 -76.8954 111.385 531.277 121.387 -74.29 119.964 -1154.21 GPRESSAVG: 3428200 673.014 107.896 -70.9358 114.14 538.681 122.862 -66.7311 124.15 -1164.39 ENERGY: 3428200 6251.0116 12191.3468 4991.4092 255.0253 -113420.1444 918.7749 1.6929 0.0000 35193.1532 -53617.7305 308.3405 -88810.8837 -53424.7522 307.9767 -11971.2145 95.2962 453866.4226 17.1415 15.7673 SMD 3428300 -15.0351 -4.14073 -29.007 0 -0 35.4294 PRESSURE: 3428300 -11534.1 -157.765 221.831 -157.765 -11127.3 240.82 220.369 235.898 -12194.1 GPRESSURE: 3428300 928.914 -249.051 319.153 -234.834 1172.91 47.2968 136.576 139.877 -628.768 PRESSAVG: 3428300 515.083 102.546 -25.8131 102.546 538.759 221.818 -27.4894 220.084 -1062.79 GPRESSAVG: 3428300 501.485 100.628 -23.0788 94.96 544.467 227.199 -38.5 217.282 -1061.93 ENERGY: 3428300 6343.3405 12195.2159 4961.0435 244.6632 -113488.8717 1245.0986 1.7291 0.0000 34955.2853 -53542.4956 306.2565 -88497.7809 -53362.8493 307.5966 -11618.5082 491.0195 454296.3604 -2.9832 -5.3275 SMD 3428400 -15.1524 -4.27967 -28.874 0 0 -11.1091 PRESSURE: 3428400 -12336 -32.0275 -230.758 -32.0275 -12079.3 453.89 -232.042 457.243 -13444.4 GPRESSURE: 3428400 -127.796 -30.8314 -138.656 -51.7982 274.002 189.594 -69.3573 192.179 -1607.35 PRESSAVG: 3428400 514.279 89.3288 -50.7515 89.3288 501.327 215.752 -52.0667 213.975 -1033.84 GPRESSAVG: 3428400 521.011 79.199 -51.2977 96.5826 495.426 206.58 -44.0866 222.197 -1026.72 ENERGY: 3428400 6386.7005 12168.2888 4984.8407 258.8959 -113290.8707 939.6263 1.2950 0.0000 35077.7050 -53473.5184 307.3290 -88551.2234 -53287.6345 307.7647 -12619.8727 -487.0472 455780.8419 -6.0787 -3.4291 SMD 3428500 -15.3248 -4.42376 -28.5936 0 0 -108.857 PRESSURE: 3428500 -11948.3 5.89694 -596.713 5.89694 -11774.9 554.251 -598.473 568.104 -13685 GPRESSURE: 3428500 129.419 87.0972 -385.415 60.8882 554.592 199.927 -398.112 167.104 -1494.75 PRESSAVG: 3428500 504.4 75.2124 -20.6107 75.2124 613.948 156.464 -22.7485 166.857 -1067.14 GPRESSAVG: 3428500 505.617 78.6981 -26.8228 79.4964 616.112 153.252 -24.0397 159.996 -1067.3 ENERGY: 3428500 6265.4998 12185.8998 4986.9730 263.6466 -113659.1025 1152.3879 2.2917 0.0000 35341.5168 -53460.8869 309.6404 -88802.4037 -53269.2065 308.4043 -12469.4179 -270.2471 454649.1812 17.0690 18.1433 SMD 3428600 -15.1789 -4.15035 -28.9154 0 -0 2.56852 PRESSURE: 3428600 -11204.5 -84.6769 -189.289 -84.6769 -11568.7 597.349 -193.359 607.313 -12879.8 GPRESSURE: 3428600 1182.28 224.273 -227.578 41.446 701.422 471.592 -1.37687 120.582 -870.2 PRESSAVG: 3428600 710.892 68.9888 -81.9779 68.9888 439.815 137.84 -83.0617 152.495 -1115.57 GPRESSAVG: 3428600 717.615 76.3996 -84.6961 56.7482 432.607 134.994 -86.2781 146.771 -1116.83 ENERGY: 3428600 6305.0982 12175.5759 4972.8582 274.6764 -113753.0611 1412.2734 2.4402 0.0000 35151.9373 -53458.2015 307.9794 -88610.1389 -53271.2664 308.5020 -11884.3238 337.8348 454076.2902 11.7118 11.1296 SMD 3428700 -14.9592 -4.16576 -28.8594 0 0 -17.23 PRESSURE: 3428700 -11307.8 -92.9721 -441.209 -92.9721 -11784.1 310.611 -440.76 319.718 -12766.8 GPRESSURE: 3428700 888.853 -127.438 -215.677 -30.4726 374.956 122.571 -227.47 210.544 -817.457 PRESSAVG: 3428700 700.777 23.5033 -103.42 23.5033 382.221 174.64 -104.657 182.656 -1051.19 GPRESSAVG: 3428700 694.391 21.4153 -110.856 23.0154 391.769 183.673 -102.783 186.543 -1057.18 ENERGY: 3428700 6272.1216 12219.6942 4937.6579 255.4042 -113307.4948 1123.0361 1.5223 0.0000 35038.5438 -53459.5148 306.9859 -88498.0586 -53277.3976 308.2245 -11952.9142 148.7840 454649.6352 10.6020 9.6585 SMD 3428800 -14.6938 -4.16539 -29.053 0 -0 49.6835 PRESSURE: 3428800 -11046.5 44.0421 -41.2465 44.0421 -11858.7 232.053 -40.2583 228.45 -12819.2 GPRESSURE: 3428800 1142.49 -53.6458 -4.56477 54.2595 425.552 122.8 -222.138 -19.4554 -766.756 PRESSAVG: 3428800 702.786 59.6318 -74.3939 59.6318 321.264 154.864 -71.6039 155.61 -1017.35 GPRESSAVG: 3428800 696.358 62.0814 -59.363 56.738 319.088 144.197 -78.9535 155.8 -1014.16 ENERGY: 3428800 6337.1203 12277.5836 4995.8584 252.6723 -113697.8271 1297.5402 1.0803 0.0000 35141.5126 -53394.4594 307.8881 -88535.9720 -53203.2171 308.0637 -11908.1425 267.0964 454228.1846 2.2332 0.4291 SMD 3428900 -15.2018 -3.94811 -28.7634 0 0 -51.2728 PRESSURE: 3428900 -11364.8 365.971 -62.0543 365.971 -12353.4 629.388 -62.7842 625.714 -13373 GPRESSURE: 3428900 897.569 194.794 71.3928 181.013 267.162 444.401 -46.0022 213.239 -1370.89 PRESSAVG: 3428900 686.515 9.04875 49.9246 9.04875 416.553 134.592 49.6966 130.143 -1088.49 GPRESSAVG: 3428900 693.883 12.3317 38.5518 14.9783 413.902 136.188 57.9262 126.83 -1087.11 ENERGY: 3428900 6410.7349 12174.6631 4995.3095 242.1976 -113533.7555 1260.1884 1.1193 0.0000 35009.2971 -53440.2456 306.7297 -88449.5426 -53258.7188 308.2893 -12363.7381 -68.7191 453982.4815 4.8607 6.8907 SMD 3429000 -15.3722 -3.85722 -28.4871 0 0 -147.611 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3429000 -11826 207.555 214.015 207.555 -12173.3 463.305 213.232 476.878 -13133.3 GPRESSURE: 3429000 440.097 63.2784 267.826 20.2063 367.238 139.761 97.4572 267.411 -1225.54 PRESSAVG: 3429000 684.071 134.447 -32.9692 134.447 284.153 186.876 -31.7977 189.3 -1031.9 GPRESSAVG: 3429000 685.531 119.188 -28.4863 151.018 288.443 201.498 -34.7862 193.844 -1038.33 TIMING: 3429000 CPU: 49796.2, 0.0229375/step Wall: 49796.2, 0.0229375/step, 24.4029 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3429000 6443.9142 12078.7326 5018.0608 236.0418 -113279.7947 1117.1576 1.5477 0.0000 35003.8822 -53380.4578 306.6822 -88384.3400 -53198.3415 307.9568 -12377.5391 -139.4001 455221.6447 -21.2250 -21.4533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3429000 WRITING COORDINATES TO DCD FILE AT STEP 3429000 WRITING COORDINATES TO RESTART FILE AT STEP 3429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3429000 FINISHED WRITING RESTART VELOCITIES SMD 3429100 -14.9521 -4.24689 -28.4776 0 0 -151.262 PRESSURE: 3429100 -11519.6 392.092 -244.99 392.092 -11737.8 356.561 -239.036 365.62 -13907.4 GPRESSURE: 3429100 900.942 126.123 -133.801 209.048 720.368 169.827 -184.702 129.907 -1593.03 PRESSAVG: 3429100 682.195 171.606 -3.89256 171.606 365.728 98.4484 -1.28648 110.308 -1047.72 GPRESSAVG: 3429100 686.995 167.837 -9.70624 165.386 357.002 87.1196 8.61774 111.79 -1045.76 ENERGY: 3429100 6407.7559 12193.1254 5019.3817 244.2654 -113538.9139 1243.7781 1.6905 0.0000 35065.5645 -53363.3523 307.2227 -88428.9168 -53173.8751 308.1091 -12388.2526 9.4274 454757.9347 0.0683 -0.5871 SMD 3429200 -14.089 -4.24588 -28.8608 0 0 -18.4941 PRESSURE: 3429200 -12008.9 230.469 -146.911 230.469 -11801.4 12.1844 -143.786 21.6858 -13839.8 GPRESSURE: 3429200 442.906 63.899 -209.662 333.107 549.725 -219.543 -54.9253 -62.3571 -1636.04 PRESSAVG: 3429200 783.082 113.347 -44.5952 113.347 479.759 174.434 -41.2531 184.789 -1203.32 GPRESSAVG: 3429200 785.169 125.791 -37.3755 101.152 483.971 173.371 -54.6604 180.095 -1201.65 ENERGY: 3429200 6452.1188 12141.8645 4950.8548 256.7450 -113478.9578 1290.1893 1.3964 0.0000 35021.5708 -53364.2182 306.8372 -88385.7889 -53177.6645 307.8299 -12550.0171 -214.4694 455260.1191 19.8412 22.4975 SMD 3429300 -13.795 -3.94312 -29.0182 0 -0 35.844 PRESSURE: 3429300 -11788.7 127.031 -127.991 127.031 -12211.1 -8.75946 -125.552 -4.35707 -13158.2 GPRESSURE: 3429300 369.065 -109.144 -122.085 31.5547 193.91 -17.2611 -146.055 26.4107 -1051.77 PRESSAVG: 3429300 720.079 63.364 -43.5235 63.364 429.017 34.8366 -41.3356 40.347 -1061.99 GPRESSAVG: 3429300 713.022 73.809 -43.5648 64.7133 432.887 37.1134 -31.8102 47.8518 -1060.42 ENERGY: 3429300 6362.5752 12186.7208 5065.7123 251.7017 -113508.6464 1117.8893 0.7914 0.0000 35077.9985 -53445.2571 307.3316 -88523.2556 -53263.3448 308.6608 -12385.9866 -162.9325 455860.3009 29.0366 28.4953 SMD 3429400 -13.9727 -3.65902 -28.6556 0 0 -90.446 PRESSURE: 3429400 -11816 73.5946 -201.508 73.5946 -12320.9 126.315 -195.46 130.764 -12715.8 GPRESSURE: 3429400 432.713 -59.8354 98.445 122.953 12.2577 90.7429 -124.43 128.707 -909.369 PRESSAVG: 3429400 663.954 63.5888 -62.5564 63.5888 377.994 -33.9675 -59.9474 -31.2108 -976.739 GPRESSAVG: 3429400 659.688 55.869 -55.8441 63.5839 370.531 -38.4276 -60.7666 -29.0046 -980.89 ENERGY: 3429400 6285.1194 12143.6319 5097.6087 243.4183 -113432.1972 1143.6158 0.7431 0.0000 35141.8126 -53376.2474 307.8907 -88518.0600 -53190.2107 307.6287 -12284.2219 -154.7993 456793.7064 21.7361 16.4428 SMD 3429500 -14.3603 -3.8588 -28.2339 0 0 -237.315 PRESSURE: 3429500 -11458.2 -15.0547 -236.632 -15.0547 -12123.2 -145.824 -225.285 -147.92 -12886.4 GPRESSURE: 3429500 652.643 13.7075 33.6845 -14.0541 148.898 -316.313 -63.1522 -101.434 -1031.1 PRESSAVG: 3429500 635.477 -30.1857 -89.154 -30.1857 289.892 62.1712 -80.3602 62.5803 -953.277 GPRESSAVG: 3429500 628.592 -30.9451 -101.552 -35.2973 294.178 61.8538 -78.7388 63.2978 -952.737 ENERGY: 3429500 6274.6696 12227.9217 5035.0453 251.2748 -113977.9949 1458.8389 1.4340 0.0000 35413.1032 -53315.7073 310.2676 -88728.8105 -53131.1465 309.2503 -12155.9406 -76.5206 455939.5860 -9.3026 -9.9892 SMD 3429600 -14.4263 -3.74569 -28.1699 0 0 -259.893 PRESSURE: 3429600 -11097.2 112.43 -140.082 112.43 -11480.9 100.154 -135.483 98.7749 -12790.7 GPRESSURE: 3429600 878.279 76.7193 -26.9064 55.4722 772.066 -46.1232 -76.8168 237.353 -843.881 PRESSAVG: 3429600 653.725 80.9928 -36.6932 80.9928 412.681 11.4153 -29.4807 10.9614 -1112.94 GPRESSAVG: 3429600 661.958 69.299 -31.8991 88.0414 412.563 15.0068 -25.9032 9.69847 -1115.42 ENERGY: 3429600 6302.6876 12124.5147 5049.0963 250.6345 -113700.7179 1467.9919 1.7562 0.0000 35125.9328 -53378.1038 307.7516 -88504.0366 -53190.3891 308.6191 -11789.5924 268.8212 456680.6914 -15.5126 -13.6332 SMD 3429700 -14.8678 -4.08024 -28.5384 0 0 -132.223 PRESSURE: 3429700 -11257.2 362.522 -140.17 362.522 -11771 251.131 -141.469 255.731 -12926.1 GPRESSURE: 3429700 766.859 283.936 -232.93 110.859 553.267 118.813 -132.393 136.253 -934.144 PRESSAVG: 3429700 616.733 70.4484 -47.1615 70.4484 346.371 22.3357 -46.2763 22.8665 -1068.67 GPRESSAVG: 3429700 619.127 73.9681 -48.0251 75.6667 351.596 26.037 -60.1814 15.5327 -1065.12 ENERGY: 3429700 6298.7937 12253.2572 5023.9678 246.9439 -113717.4764 1285.6692 1.3712 0.0000 35186.8599 -53420.6135 308.2854 -88607.4734 -53239.3314 308.1840 -11984.7504 128.6606 455909.1861 -35.1879 -31.4667 SMD 3429800 -15.4373 -3.40524 -28.9646 0 -0 15.4998 PRESSURE: 3429800 -11946.7 325.019 -98.8971 325.019 -12397.5 23.9349 -70.1616 -5.20123 -13531.4 GPRESSURE: 3429800 559.631 185.861 -155.295 189.549 48.8424 -121.355 -4.51963 -30.66 -1183.64 PRESSAVG: 3429800 708.041 116.647 -53.4086 116.647 482.773 -29.5744 -47.0937 -28.3688 -1093.38 GPRESSAVG: 3429800 708.355 114.804 -53.8039 115.101 483.255 -32.3024 -26.8961 -19.3468 -1091.53 ENERGY: 3429800 6390.6837 12287.3911 4984.5403 251.7838 -113647.6823 1254.5017 1.2665 0.0000 35082.2841 -53395.2310 307.3692 -88477.5151 -53211.8802 308.7508 -12625.1949 -191.7223 456100.4072 32.4770 33.3606 SMD 3429900 -15.4669 -3.52733 -29.2655 0 -0 119.685 PRESSURE: 3429900 -11906.4 331.734 406.534 331.734 -12737.6 244.803 409.746 241.812 -13872.9 GPRESSURE: 3429900 371.61 310.439 428.864 334.888 -92.8229 83.9042 391.944 120.669 -1579.25 PRESSAVG: 3429900 723.158 6.51058 64.431 6.51058 350.769 116.361 91.1033 86.3959 -1082.05 GPRESSAVG: 3429900 721.183 15.5825 57.5948 8.52331 333.542 118.423 81.9708 87.9851 -1078.32 ENERGY: 3429900 6416.8993 12195.0547 4994.4652 260.1736 -113432.4218 1124.2721 1.1576 0.0000 35189.4782 -53250.9212 308.3083 -88440.3993 -53066.3217 308.9663 -12838.9768 -433.4877 456126.4543 -2.7091 -7.8636 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3430000 -15.7926 -4.19531 -29.0223 0 -0 34.8464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3430000 -11436.6 203.661 227.471 203.661 -11634.6 18.8077 235.943 22.9836 -13518.1 GPRESSURE: 3430000 676.139 -63.9808 66.1706 201.625 360.147 -0.528762 128.228 76.7954 -1452.76 PRESSAVG: 3430000 719.113 90.5949 14.0485 90.5949 373.227 5.57108 14.7343 8.34976 -1117.42 GPRESSAVG: 3430000 708.262 86.7193 15.2402 87.8166 382.342 -2.45643 6.23134 9.60233 -1118.63 TIMING: 3430000 CPU: 49819.2, 0.0229901/step Wall: 49819.2, 0.0229901/step, 24.4525 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430000 6370.7816 12307.1195 4960.2703 252.7752 -113554.9715 1326.4893 2.4580 0.0000 35025.9409 -53309.1368 306.8755 -88335.0776 -53124.4351 308.2204 -12196.4304 -138.8242 456344.8176 -8.3591 -9.3438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3430000 WRITING COORDINATES TO DCD FILE AT STEP 3430000 WRITING COORDINATES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART VELOCITIES SMD 3430100 -15.8559 -4.01556 -28.8136 0 0 -38.0196 PRESSURE: 3430100 -10575.4 498.575 365.453 498.575 -11147 64.867 377.218 62.9537 -12932.3 GPRESSURE: 3430100 1665.66 248.525 235.745 249.25 859.998 -45.4613 296.507 42.7262 -787.535 PRESSAVG: 3430100 788.121 60.5811 132.707 60.5811 367.357 131.838 143.693 132.732 -1245.02 GPRESSAVG: 3430100 792.477 56.4373 135.414 59.1128 362.302 138.345 137.789 121.652 -1241.27 ENERGY: 3430100 6320.7613 12166.9074 4987.4363 225.5175 -113713.7158 1452.6366 1.4260 0.0000 35085.7898 -53473.2409 307.3999 -88559.0307 -53288.2434 308.4125 -11551.5477 579.3731 454867.2651 -29.8472 -28.8315 SMD 3430200 -15.9627 -3.87702 -29.0268 0 -0 35.7164 PRESSURE: 3430200 -11141 172 499.468 172 -11682.8 166.105 518.223 162.36 -13679.5 GPRESSURE: 3430200 855.929 54.0066 445.646 29.2254 583.885 53.7806 397.921 14.7644 -1504.23 PRESSAVG: 3430200 750.416 1.03332 85.6044 1.03332 538.282 152.723 112.261 138.123 -1294.12 GPRESSAVG: 3430200 758.758 2.12245 88.8777 -4.1459 537.172 160.243 115.647 143.816 -1290.93 ENERGY: 3430200 6246.5783 12292.2358 5027.1823 260.9101 -113495.1246 1137.1038 1.5371 0.0000 35081.2043 -53448.3730 307.3597 -88529.5773 -53267.3700 308.1572 -12167.7528 -21.4707 455417.6273 -1.8066 1.6671 SMD 3430300 -16.0156 -3.9481 -29.0817 0 -0 54.4248 PRESSURE: 3430300 -11176.3 66.0455 341.103 66.0455 -12202.3 697.615 350.522 695.307 -13389 GPRESSURE: 3430300 698.019 99.9247 252.89 265.334 9.63473 401.842 358.981 480.927 -1194.75 PRESSAVG: 3430300 806.09 90.6761 188.162 90.6761 363.436 125.593 195.311 131.801 -1129.38 GPRESSAVG: 3430300 804.051 96.2907 191.486 103.742 372.947 114.874 195.026 119.422 -1137.07 ENERGY: 3430300 6388.6211 12186.8886 5031.5564 261.3233 -113495.5326 1213.5606 0.8148 0.0000 35075.0751 -53337.6927 307.3060 -88412.7678 -53153.4026 307.8562 -12255.8511 -162.3655 456086.4632 13.3809 13.3093 SMD 3430400 -15.4572 -3.92607 -28.8958 0 0 -10.4985 PRESSURE: 3430400 -11494 12.8721 205.072 12.8721 -11255.8 274.391 215.281 269.39 -13178 GPRESSURE: 3430400 1319.71 -130.097 24.3561 -72.2772 634.362 125.606 314.308 152.435 -637.227 PRESSAVG: 3430400 864.377 -6.20041 162.15 -6.20041 427.355 121.971 169.539 119.099 -1227.53 GPRESSAVG: 3430400 863.118 3.04082 155.103 -14.3572 420.338 120.891 179.519 123.742 -1217.97 ENERGY: 3430400 6243.1530 12207.2681 5050.6291 248.7254 -113795.9620 1606.6773 1.4229 0.0000 34998.6236 -53439.4626 306.6362 -88438.0862 -53250.3332 308.1283 -11975.9523 438.9476 455178.3479 21.4006 21.8271 SMD 3430500 -15.6378 -4.46255 -28.9001 0 0 -9.32765 PRESSURE: 3430500 -11501.2 152.276 209.136 152.276 -12102.1 31.7886 220.918 25.1412 -13411.5 GPRESSURE: 3430500 909.89 -33.1343 56.8543 127.287 110.562 -196.892 128.933 -125.357 -1184.45 PRESSAVG: 3430500 855.599 94.5758 56.129 94.5758 337.168 53.8967 68.1509 47.7199 -1263.28 GPRESSAVG: 3430500 853.717 81.1999 62.7549 94.567 337.797 64.6993 62.3442 51.1076 -1270.9 ENERGY: 3430500 6322.6761 12240.2297 5024.4652 225.6903 -113712.9165 1422.4041 1.7275 0.0000 34972.5001 -53503.2235 306.4073 -88475.7235 -53321.5888 307.4061 -12338.2740 -54.6652 454796.0604 -23.5035 -26.4606 SMD 3430600 -16.0806 -4.08839 -28.9159 0 0 -4.1896 PRESSURE: 3430600 -11369 19.254 -210.025 19.254 -11346.3 -289.091 -202.524 -294.909 -12906.2 GPRESSURE: 3430600 999.413 78.958 -60.5952 -96.413 646.997 -139.8 -34.1073 -339.409 -549.095 PRESSAVG: 3430600 894.42 62.2055 187.051 62.2055 362.64 -34.53 197.906 -42.7604 -1286.52 GPRESSAVG: 3430600 899.817 68.774 178.333 51.7051 360.645 -43.6898 196.396 -40.6943 -1287.05 ENERGY: 3430600 6346.8546 12086.8853 4965.7473 242.2551 -113443.4851 1243.7261 2.1216 0.0000 35038.6159 -53517.2792 306.9866 -88555.8951 -53330.9239 307.5497 -11873.8326 365.7714 455486.3252 -9.8191 -8.8627 SMD 3430700 -16.0866 -4.13648 -28.9588 0 -0 10.3677 PRESSURE: 3430700 -11588.2 294.625 176.733 294.625 -12253.6 -43.7991 180.425 -45.3063 -14067 GPRESSURE: 3430700 669.589 190.475 199.581 276.341 110.494 38.5899 284.597 -143.472 -1633.67 PRESSAVG: 3430700 801.069 57.6304 181.49 57.6304 396.102 -105.96 199.449 -119.909 -1131.29 GPRESSAVG: 3430700 790.758 54.4493 192.676 63.2609 394.281 -105.854 201.91 -123.66 -1124.83 ENERGY: 3430700 6347.2256 12222.5544 5026.5007 262.7462 -113255.4696 941.2628 1.1071 0.0000 34958.4867 -53495.5862 306.2845 -88454.0729 -53308.9098 307.0778 -12636.2719 -284.5298 456581.4743 21.9594 20.0709 SMD 3430800 -16.0592 -4.19048 -29.1414 0 -0 73.455 PRESSURE: 3430800 -11882.8 436.037 120.393 436.037 -11949 -214.806 112.236 -228.733 -14185.6 GPRESSURE: 3430800 344.157 -14.1965 270.851 234.335 420.158 -22.5638 133.835 -106.332 -1717.04 PRESSAVG: 3430800 900.326 106.131 61.4193 106.131 473.011 -64.5511 69.2984 -78.3543 -1350.05 GPRESSAVG: 3430800 905.857 104.481 53.7526 115.056 480.113 -65.4174 71.0194 -71.2012 -1347.63 ENERGY: 3430800 6450.6623 12039.5996 4957.9717 242.7733 -113417.8344 1313.1661 2.5871 0.0000 34965.1355 -53445.9388 306.3428 -88411.0744 -53269.7306 306.8279 -12672.4884 -317.5743 455950.9820 7.7609 12.7806 SMD 3430900 -16.3448 -4.38534 -28.9116 0 0 -6.74217 PRESSURE: 3430900 -11108.6 200.6 -266.913 200.6 -12170.5 -295.702 -275.292 -306.961 -13171 GPRESSURE: 3430900 1119.03 -14.8431 -255.427 46.8106 515.592 -243.719 -128.161 -130.894 -1215.12 PRESSAVG: 3430900 744.503 77.9515 92.0827 77.9515 501.573 -133.666 89.0805 -152.709 -1193.98 GPRESSAVG: 3430900 743.654 83.3239 93.9754 73.5593 506.002 -138.061 91.2122 -137.145 -1209.52 ENERGY: 3430900 6303.0812 12148.8472 5005.2965 247.8206 -113507.8627 1276.9643 1.9347 0.0000 35066.9332 -53456.9850 307.2347 -88523.9182 -53268.8862 307.4804 -12150.0353 139.8358 455412.3325 17.3663 13.3774 SMD 3431000 -15.9728 -4.31448 -29.0488 0 -0 40.5803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3431000 -11375.2 201.305 -7.55759 201.305 -11777 -320.969 -15.9057 -326.268 -13065.7 GPRESSURE: 3431000 811.438 -23.5109 -20.9094 -58.7432 542.877 -161.441 146.078 -96.9918 -1094.03 PRESSAVG: 3431000 852.756 9.35318 -14.9358 9.35318 329.858 -94.9799 -23.1947 -104.963 -1219.9 GPRESSAVG: 3431000 851.821 6.17019 -16.3741 9.35455 317.8 -89.6183 -23.2645 -115.932 -1218.58 TIMING: 3431000 CPU: 49842.1, 0.0229013/step Wall: 49842.1, 0.0229013/step, 24.3517 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3431000 6282.8204 12200.8166 4956.3830 259.5276 -113564.7064 1395.4593 0.6979 0.0000 35034.9502 -53434.0514 306.9544 -88469.0016 -53255.9024 307.5053 -12072.6401 86.7629 454770.6364 -12.4293 -16.3208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3431000 WRITING COORDINATES TO DCD FILE AT STEP 3431000 WRITING COORDINATES TO RESTART FILE AT STEP 3431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3431000 FINISHED WRITING RESTART VELOCITIES SMD 3431100 -15.9331 -3.98179 -28.6633 0 0 -93.678 PRESSURE: 3431100 -11213.4 239.917 323.978 239.917 -11831.3 -221.751 329.911 -234.963 -13415.2 GPRESSURE: 3431100 892.904 62.8898 156.887 80.3567 500.685 -211.874 239.851 -153.006 -1410.45 PRESSAVG: 3431100 928.523 91.8788 63.2927 91.8788 376.158 -73.0062 72.7271 -92.6111 -1234.79 GPRESSAVG: 3431100 928.194 87.9056 63.5422 93.4349 384.049 -74.1966 68.7017 -102.82 -1226.54 ENERGY: 3431100 6321.1271 12230.6181 4974.7196 251.4008 -113440.2004 1199.0635 1.7416 0.0000 35029.1676 -53432.3621 306.9038 -88461.5297 -53248.3752 306.8842 -12153.2871 -5.6206 455780.3561 23.2964 28.5670 SMD 3431200 -16.2426 -4.27014 -28.4305 0 0 -174.9 PRESSURE: 3431200 -11717.9 114.236 5.31033 114.236 -12174.4 130.556 12.1915 120.794 -13488.9 GPRESSURE: 3431200 119.539 128.239 150.726 -117.745 168.817 165.574 -14.1888 -77.521 -1756.49 PRESSAVG: 3431200 717.56 110.252 80.725 110.252 382.93 -145.817 95.7606 -165.447 -1190.04 GPRESSAVG: 3431200 716.482 120.496 70.8084 102.976 387.08 -138.819 102.84 -162.846 -1196.18 ENERGY: 3431200 6255.7678 12130.4271 4973.1241 253.8851 -113238.6353 1117.5530 1.8938 0.0000 35022.2986 -53483.6858 306.8436 -88505.9844 -53300.7497 307.1734 -12460.3960 -489.3779 456215.4911 -29.8504 -30.8723 LDB: ============= START OF LOAD BALANCING ============== 49854.3 LDB: ============== END OF LOAD BALANCING =============== 49854.3 SMD 3431300 -16.3541 -4.24852 -28.4919 0 0 -153.94 PRESSURE: 3431300 -11379.3 221.536 76.8356 221.536 -12351.3 256.952 104.091 231.851 -13163.7 GPRESSURE: 3431300 822.92 174.6 63.792 49.4151 250.666 85.2885 126.239 170.795 -1050.88 PRESSAVG: 3431300 706.692 119.725 49.6761 119.725 356.641 31.1533 68.607 10.4872 -1144.13 GPRESSAVG: 3431300 704.404 124.749 63.6031 124.064 350.651 27.3254 70.9207 10.9146 -1148.01 ENERGY: 3431300 6344.6008 12246.0431 4962.9361 235.8153 -113652.3891 1234.9944 0.8774 0.0000 35159.8806 -53467.2415 308.0490 -88627.1221 -53284.3364 307.3527 -12298.0976 7.5668 455610.1712 -26.9324 -30.9852 LDB: ============= START OF LOAD BALANCING ============== 49856.6 LDB: TIME 49856.6 LOAD: AVG 1.50902 MAX 1.53342 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22774 LDB: TIME 49856.6 LOAD: AVG 1.50902 MAX 1.53342 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22774 LDB: ============== END OF LOAD BALANCING =============== 49856.6 SMD 3431400 -16.3667 -4.17589 -28.6536 0 0 -98.1036 PRESSURE: 3431400 -10743.6 -18.3322 91.2535 -18.3322 -11720.2 224.563 128.659 188.06 -13117.1 GPRESSURE: 3431400 1337.61 -2.0001 92.6444 -202.527 908.253 236.721 111.533 -112.89 -710.489 PRESSAVG: 3431400 818.444 120.415 48.8794 120.415 300.991 90.5529 65.687 73.3753 -1151.65 GPRESSAVG: 3431400 820.789 106.882 39.1509 118.125 312.952 86.816 64.4131 63.3949 -1143.92 ENERGY: 3431400 6366.0820 12162.3399 5059.3688 238.7784 -113908.4075 1537.0200 0.5522 0.0000 35144.5860 -53399.6801 307.9150 -88544.2661 -53222.6863 308.3228 -11860.3381 511.7904 454716.8687 -10.7396 -3.3919 SMD 3431500 -16.2183 -4.68899 -28.8949 0 0 -14.6147 PRESSURE: 3431500 -11166.4 346.217 212.731 346.217 -12051.5 128.708 216.248 125.484 -14074.3 GPRESSURE: 3431500 784.754 221.917 121.074 120.043 438.189 100.409 -48.443 -16.9964 -1704.09 PRESSAVG: 3431500 933.006 33.0317 82.6888 33.0317 278.276 65.9936 101.006 51.703 -1213.85 GPRESSAVG: 3431500 933.462 40.974 90.9895 37.8876 268.156 81.9851 91.6639 51.1177 -1213.13 ENERGY: 3431500 6378.3555 12192.9967 4971.3788 239.3648 -113487.4382 1293.3231 0.5377 0.0000 34989.2344 -53422.2472 306.5539 -88411.4816 -53238.7217 308.0957 -12430.7276 -160.3811 455263.1452 -0.8557 -3.8387 SMD 3431600 -15.7089 -4.48677 -28.9157 0 0 -7.73907 PRESSURE: 3431600 -10818 216.815 294.968 216.815 -11750.6 -92.2111 311.001 -86.5189 -13445.5 GPRESSURE: 3431600 1374.19 199.473 22.7157 74.0737 981.199 -123.137 186.417 18.8312 -762.52 PRESSAVG: 3431600 920.693 58.7148 105.599 58.7148 379.7 36.3999 116.596 35.75 -1273.73 GPRESSAVG: 3431600 926.794 54.1885 104.45 58.7525 372.725 15.5402 118.51 39.885 -1268.2 ENERGY: 3431600 6322.8261 12212.2675 4976.1856 249.4154 -114016.7565 1622.8977 2.1705 0.0000 35295.4549 -53335.5389 309.2368 -88630.9938 -53148.1890 308.3979 -12004.6808 530.9583 454419.9079 8.8863 10.4396 SMD 3431700 -16.4291 -4.22013 -28.8928 0 0 -16.0609 PRESSURE: 3431700 -11604.8 78.9667 -13.0709 78.9667 -11971.4 545.889 40.9006 516.915 -13416.4 GPRESSURE: 3431700 882.145 111.781 -146.318 -23.7771 339.573 247.775 168.572 363.572 -1351.37 PRESSAVG: 3431700 836.174 -32.1902 60.0578 -32.1902 294.368 98.7195 78.5978 104.608 -1206.79 GPRESSAVG: 3431700 829.616 -27.1297 71.5285 -32.4313 301.491 96.0094 81.3985 105.085 -1209.02 ENERGY: 3431700 6416.5729 12126.1932 5006.8541 250.0999 -113579.0829 1166.9518 1.9473 0.0000 35271.8025 -53338.6611 309.0296 -88610.4636 -53156.3382 309.1338 -12330.8912 -43.2158 456152.7927 -25.4150 -25.9696 SMD 3431800 -15.9406 -4.6785 -29.0951 0 -0 53.8741 PRESSURE: 3431800 -11587.7 148.634 -389.734 148.634 -11680.9 -205.551 -379.973 -201.12 -14053.4 GPRESSURE: 3431800 518.02 -38.8563 -178.837 61.051 226.555 -156.469 -307.238 -258.1 -2057.4 PRESSAVG: 3431800 798.702 48.9886 -39.6879 48.9886 429.156 57.6402 -10.1624 48.9426 -1189.81 GPRESSAVG: 3431800 803.614 45.0925 -57.8092 46.3729 416.899 65.3416 -7.97751 49.0195 -1195.63 ENERGY: 3431800 6324.2234 12142.5284 4890.0800 228.8206 -113142.7568 870.3429 1.3220 0.0000 35320.6292 -53364.8103 309.4574 -88685.4396 -53175.5834 309.0326 -12440.6622 -437.6088 456517.2986 12.6829 8.2947 SMD 3431900 -15.726 -4.5252 -28.839 0 0 -35.4402 PRESSURE: 3431900 -11616.7 461.29 -110.417 461.29 -11578.8 -106.935 -109.56 -98.9525 -13694.2 GPRESSURE: 3431900 647.173 325.578 109.796 409.441 519.656 -81.7741 -77.3553 -54.7028 -1386.85 PRESSAVG: 3431900 690.139 120.7 -43.74 120.7 473.219 5.93894 -39.8276 9.6568 -1083.92 GPRESSAVG: 3431900 688.998 111.73 -30.0573 113.158 484.012 8.62023 -45.7816 14.3558 -1080.68 ENERGY: 3431900 6384.6991 12288.3649 4982.1966 232.5537 -113451.4501 1196.2321 1.3208 0.0000 35105.7233 -53260.3597 307.5745 -88366.0830 -53073.8914 308.3247 -12296.5552 -73.3411 455325.5165 26.4788 30.7780 SMD 3432000 -16.2822 -4.0924 -29.0358 0 -0 32.5855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3432000 -11772.9 185.058 42.5886 185.058 -11923.4 21.1045 68.4421 3.14225 -13712.9 GPRESSURE: 3432000 559.312 -34.7185 -153.886 242.614 160.735 183.281 120.742 -37.1225 -1484.86 PRESSAVG: 3432000 727.973 100.775 -59.3575 100.775 372.832 69.0266 -57.1819 76.2535 -1106.84 GPRESSAVG: 3432000 724.77 108.515 -53.7256 110.799 378.271 69.6823 -54.8651 74.4013 -1102.63 TIMING: 3432000 CPU: 49865, 0.0229438/step Wall: 49865, 0.0229438/step, 24.3905 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3432000 6321.8388 12179.4883 5000.1468 239.4725 -113189.2522 1120.6416 1.0177 0.0000 35124.0455 -53202.6011 307.7350 -88326.6465 -53015.5808 308.5751 -12469.7569 -254.9378 456482.0930 -2.0123 0.1365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3432000 WRITING COORDINATES TO DCD FILE AT STEP 3432000 WRITING COORDINATES TO RESTART FILE AT STEP 3432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3432000 FINISHED WRITING RESTART VELOCITIES SMD 3432100 -16.1236 -4.38508 -28.9587 0 -0 5.45282 PRESSURE: 3432100 -11976.2 75.1534 -151.408 75.1534 -11696.8 349.836 -151.078 364.353 -13555.4 GPRESSURE: 3432100 579.573 -5.88671 -137.021 18.3743 519.273 316.72 -202.542 141.98 -1216.53 PRESSAVG: 3432100 621.525 161.563 -1.04833 161.563 512.726 66.2231 13.6432 60.0228 -1064.3 GPRESSAVG: 3432100 620.001 156.474 -20.2624 160.419 505.887 59.2954 8.5002 55.4303 -1063.01 ENERGY: 3432100 6422.2290 12377.0133 4996.9006 230.1682 -113545.1446 1308.0682 1.7816 0.0000 35085.5332 -53123.4505 307.3976 -88208.9837 -52945.7816 308.3144 -12409.4414 -39.2265 456774.0646 23.3171 20.9596 SMD 3432200 -16.1601 -4.68431 -28.5857 0 0 -124.469 PRESSURE: 3432200 -11747.6 464.488 -378.2 464.488 -11680.3 167.866 -377.608 187.619 -12993 GPRESSURE: 3432200 776.153 217.894 -78.1309 335.652 905.052 6.75418 -169.828 -50.517 -712.928 PRESSAVG: 3432200 677.771 93.5914 -27.9923 93.5914 492.293 90.6851 -28.1321 106.235 -1101.1 GPRESSAVG: 3432200 680.523 103.381 -20.5803 83.8647 499.069 97.3099 -20.4347 99.1595 -1108.49 ENERGY: 3432200 6352.4882 12267.7746 5003.2568 238.5166 -113658.1293 1518.1076 2.1403 0.0000 35120.5966 -53155.2486 307.7048 -88275.8452 -52970.4100 309.0870 -12140.3050 322.7591 455663.8598 22.9884 23.7021 SMD 3432300 -16.4434 -4.2765 -28.619 0 0 -113.242 PRESSURE: 3432300 -11461.4 114.341 -82.1284 114.341 -12152.9 -256.436 -54.3307 -267.986 -13101.6 GPRESSURE: 3432300 595.877 55.2387 -19.4922 71.7136 135.298 -237.055 70.0829 -320.276 -1153.69 PRESSAVG: 3432300 592.828 81.0184 -46.8531 81.0184 463.266 109.597 -40.4084 122.386 -1104.35 GPRESSAVG: 3432300 587.302 81.7358 -46.2438 89.5279 458.06 101.344 -47.5669 132.156 -1109.55 ENERGY: 3432300 6313.8291 12260.6957 5011.7019 247.1664 -113426.3669 1302.8667 1.7862 0.0000 35192.0197 -53096.3012 308.3306 -88288.3209 -52915.7093 308.6752 -12238.6385 -140.8385 456186.0230 -16.0851 -21.3961 SMD 3432400 -16.454 -4.46292 -28.6277 0 0 -110.566 PRESSURE: 3432400 -10981.4 88.1503 45.0469 88.1503 -11505.4 -518.54 49.8834 -506.851 -12434.5 GPRESSURE: 3432400 861.645 12.1676 205.402 116.472 598.05 -156.032 194.174 -39.8008 -633.686 PRESSAVG: 3432400 653.336 98.2717 -62.7326 98.2717 350.033 -17.4637 -43.9165 -17.858 -998.818 GPRESSAVG: 3432400 660.02 94.2845 -68.1201 93.3202 341.343 -3.06469 -37.7238 -13.6631 -1003.93 ENERGY: 3432400 6312.2773 12324.7157 4938.9309 234.0575 -113342.9687 1225.8954 2.3234 0.0000 35244.0367 -53060.7318 308.7863 -88304.7685 -52880.4635 309.0592 -11640.4460 275.3362 455934.9577 1.5169 -0.8563 SMD 3432500 -16.4399 -4.96374 -28.3069 0 0 -222.377 PRESSURE: 3432500 -10789.4 238.67 91.2922 238.67 -11827.4 -198.813 101.028 -187.631 -13029.9 GPRESSURE: 3432500 954.692 -66.114 140.587 202.006 483.391 18.5805 20.27 -54.3028 -914.951 PRESSAVG: 3432500 669.239 58.6681 36.8654 58.6681 430.653 -41.4489 43.8354 -25.7743 -1135.01 GPRESSAVG: 3432500 672.302 61.6137 34.7854 61.7837 437.357 -50.9328 33.2115 -33.709 -1124.09 ENERGY: 3432500 6211.6992 12209.0849 4959.3736 240.6486 -113521.2388 1232.2708 2.6943 0.0000 35430.3843 -53235.0832 310.4190 -88665.4674 -53042.2586 308.4612 -11882.2436 174.3774 456001.5777 -11.7068 -4.8089 SMD 3432600 -16.8026 -4.66742 -28.2694 0 0 -235.742 PRESSURE: 3432600 -11632 209.149 -65.5216 209.149 -12487.6 -148.418 -14.1008 -167.931 -13085.5 GPRESSURE: 3432600 456.093 -27.3394 -58.6283 386.542 -150.886 -147.987 -33.9444 -136.52 -1156.12 PRESSAVG: 3432600 581.324 146.74 141.674 146.74 560.008 7.26401 160.35 12.668 -1047.47 GPRESSAVG: 3432600 585.877 149.743 142.114 156.437 562.652 12.2804 166.072 26.2848 -1052.69 ENERGY: 3432600 6439.2679 12210.8720 4949.4052 242.7828 -113483.4356 1204.5712 2.2039 0.0000 35224.2575 -53210.0752 308.6130 -88434.3327 -53024.2859 309.1058 -12401.6786 -283.6367 456085.3847 31.2869 31.9447 SMD 3432700 -16.4998 -4.68651 -28.6763 0 0 -94.749 PRESSURE: 3432700 -11427.6 -44.3997 -30.9586 -44.3997 -11298.9 -75.3117 -18.3032 -71.9506 -12397.2 GPRESSURE: 3432700 881.682 31.3268 -75.4795 -77.7184 1030.93 60.4239 -7.86327 115.121 -482.469 PRESSAVG: 3432700 554.592 73.3546 54.2617 73.3546 595.312 -33.6069 83.7062 -37.5504 -1177.09 GPRESSAVG: 3432700 553.86 64.2698 51.4904 61.0424 598.6 -21.5169 86.5002 -52.585 -1173.82 ENERGY: 3432700 6286.6128 12306.7062 4943.3462 245.7111 -113527.1478 1389.6915 2.4007 0.0000 35117.4631 -53235.2161 307.6774 -88352.6792 -53048.4000 309.2082 -11707.9236 476.7147 456491.8172 -9.0615 -7.1209 SMD 3432800 -16.3982 -4.60366 -28.4245 0 0 -182.55 PRESSURE: 3432800 -12230.4 72.7468 359.027 72.7468 -11893.2 -238.29 378.919 -243.784 -13743.2 GPRESSURE: 3432800 56.8403 122.396 270.393 291.494 289.834 -75.568 311.206 -226.055 -1627.61 PRESSAVG: 3432800 597.92 69.8636 58.5544 69.8636 592.337 -64.2568 73.8906 -65.2128 -1170.05 GPRESSAVG: 3432800 594.293 80.389 58.3838 69.6836 578.581 -78.9141 71.3489 -71.2521 -1159.45 ENERGY: 3432800 6352.7089 12324.9285 4908.3587 226.6763 -113526.7377 1162.1595 3.1809 0.0000 35424.1948 -53124.5302 310.3648 -88548.7250 -52938.7777 309.0312 -12622.2823 -426.9780 457663.8835 6.7366 4.4752 SMD 3432900 -16.4625 -4.44986 -28.5468 0 0 -140.424 PRESSURE: 3432900 -11502.1 252.182 -250.339 252.182 -11644.4 88.7272 -232.289 79.3817 -13299.8 GPRESSURE: 3432900 868.684 111.139 -211.196 293.166 348.299 108.908 -111.425 8.0043 -905.705 PRESSAVG: 3432900 572.281 152.17 75.2106 152.17 621.369 18.6003 94.1824 10.4122 -1263.84 GPRESSAVG: 3432900 579.435 146.067 83.0383 158.257 626.78 11.4262 92.9739 26.5456 -1272.61 ENERGY: 3432900 6398.7010 12180.5840 4921.0913 240.7278 -113369.5335 1375.6080 3.5626 0.0000 35069.5048 -53179.7540 307.2572 -88249.2588 -52997.1394 309.2039 -12148.7835 103.7595 456881.2032 -23.3968 -22.1331 SMD 3433000 -16.509 -4.79076 -28.6852 0 0 -92.6701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3433000 -12044.1 69.2582 145.494 69.2582 -11527.1 234.412 157.439 238.146 -13679.8 GPRESSURE: 3433000 521.566 124.222 123.395 93.8162 371.991 368.499 145.416 134.201 -1439.53 PRESSAVG: 3433000 755.657 151.063 132.193 151.063 525.331 33.6044 147.842 32.0148 -1244.98 GPRESSAVG: 3433000 748.108 148.519 141.871 150.995 521.667 40.1927 141.9 33.4741 -1247.34 TIMING: 3433000 CPU: 49888, 0.0229718/step Wall: 49888, 0.0229718/step, 24.4139 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3433000 6501.9558 12212.3982 4986.6624 230.7082 -113669.9965 1365.6424 3.1909 0.0000 35153.7540 -53215.6847 307.9953 -88369.4387 -53036.4692 308.4651 -12417.0001 -181.9914 456880.4653 12.0032 7.4790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3433000 WRITING COORDINATES TO DCD FILE AT STEP 3433000 WRITING COORDINATES TO RESTART FILE AT STEP 3433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3433000 FINISHED WRITING RESTART VELOCITIES SMD 3433100 -16.7325 -4.72223 -28.8959 0 0 -19.8458 PRESSURE: 3433100 -11841.5 199.694 226.539 199.694 -11956.8 439.548 246.487 426.579 -12937 GPRESSURE: 3433100 542.779 137.258 59.4932 4.35956 348.664 390.183 323.276 429.614 -928.726 PRESSAVG: 3433100 644.13 163.205 80.3612 163.205 487.448 142.357 106.307 134.577 -1180.13 GPRESSAVG: 3433100 646.653 160.109 60.9642 159.953 494.791 138.67 120.287 133.595 -1181.46 ENERGY: 3433100 6437.7715 12081.5910 4960.0403 236.3658 -113268.6574 1402.4103 2.2284 0.0000 34918.5842 -53229.6659 305.9349 -88148.2501 -53047.4173 308.9614 -12245.1029 -12.4280 455872.2188 -16.1852 -13.3393 SMD 3433200 -16.6595 -4.78308 -28.7882 0 0 -57.6131 PRESSURE: 3433200 -11486.3 -208.446 177.438 -208.446 -11613.2 82.8228 187.185 83.9732 -13153.1 GPRESSURE: 3433200 779.184 -59.0731 27.7425 -2.62768 476.45 29.5082 158.443 -42.5887 -1035.52 PRESSAVG: 3433200 713.366 155.793 91.6968 155.793 413.114 72.9017 111.415 65.0098 -1108.31 GPRESSAVG: 3433200 709.367 158.636 101.289 153.804 407.697 77.2647 106.356 55.4596 -1108.79 ENERGY: 3433200 6394.7380 12143.9216 4911.9539 256.1551 -113424.2628 1207.8956 1.0512 0.0000 35259.5534 -53248.9940 308.9223 -88508.5474 -53066.2807 308.5058 -12084.2268 73.3726 455773.2991 6.0569 2.7574 SMD 3433300 -16.7313 -4.73282 -28.658 0 0 -103.18 PRESSURE: 3433300 -11536 -450.137 231.125 -450.137 -11990.8 189.592 261.253 179.02 -13116.4 GPRESSURE: 3433300 555.441 -235.776 161.725 174.495 -124.613 109.303 196.61 -96.4859 -1384.57 PRESSAVG: 3433300 785.137 124.333 100.529 124.333 428.109 -62.7883 136.501 -80.0436 -1177.4 GPRESSAVG: 3433300 790.456 127.787 100.312 123.712 427.962 -68.1822 130.223 -80.1917 -1176.82 ENERGY: 3433300 6416.9670 12195.8371 4904.6898 239.8241 -113297.1123 1134.4208 1.4778 0.0000 35171.5380 -53232.3577 308.1511 -88403.8957 -53044.1593 309.8345 -12214.3944 -317.9148 456490.4991 11.9497 13.8652 SMD 3433400 -16.8228 -4.85892 -29.072 0 -0 40.2805 PRESSURE: 3433400 -11727.3 340.509 -278.097 340.509 -11379.6 212.862 -256.953 201.988 -13117.3 GPRESSURE: 3433400 624.346 339.019 -347.232 410.639 578.411 168.034 61.7899 51.5858 -1252.32 PRESSAVG: 3433400 680.805 108.753 82.7363 108.753 550.035 -63.46 98.5398 -66.8673 -1143.84 GPRESSAVG: 3433400 685.703 103.767 88.6587 118.398 555.046 -61.3673 95.6395 -53.001 -1134.64 ENERGY: 3433400 6327.8045 12312.5145 4942.3347 229.4433 -113419.6105 1180.3911 1.5062 0.0000 35257.2236 -53168.3927 308.9019 -88425.6162 -52988.1590 309.2825 -12074.7307 -16.5210 454957.1606 29.0009 35.3703 SMD 3433500 -16.8458 -5.01085 -28.9291 0 0 -9.70068 PRESSURE: 3433500 -11352.2 191.079 -209.001 191.079 -11609.5 -173.029 -206.02 -174.702 -13002.5 GPRESSURE: 3433500 1149.05 216.757 -151.13 59.5216 776.875 -156.821 -110 -60.8667 -727.797 PRESSAVG: 3433500 641.93 200.709 55.9721 200.709 447.776 -62.7138 79.3664 -74.6156 -1171.58 GPRESSAVG: 3433500 636.935 207.218 42.6523 195.152 446.398 -58.5872 91.161 -74.434 -1167.13 ENERGY: 3433500 6347.7895 12236.9457 4956.1764 234.7986 -113524.3620 1272.7876 1.2298 0.0000 35330.8249 -53143.8096 309.5467 -88474.6345 -52956.8267 309.1955 -11988.0799 399.3775 455707.0481 -27.2923 -27.9319 SMD 3433600 -16.849 -4.9768 -28.8886 0 0 -24.1021 PRESSURE: 3433600 -12025.7 299.595 -118.722 299.595 -11931.2 -238.765 -113.193 -249.604 -13646 GPRESSURE: 3433600 479.49 185.141 17.4555 308.194 448.413 53.6397 76.083 -51.4935 -1417.69 PRESSAVG: 3433600 674.046 154.922 76.684 154.922 513.129 -80.19 88.2738 -90.6433 -1076.98 GPRESSAVG: 3433600 662.714 155.969 74.9095 149.969 516.449 -72.9598 97.4431 -108.448 -1082.87 ENERGY: 3433600 6423.5509 12217.9989 4947.6257 238.2617 -113535.9160 1301.6001 1.3533 0.0000 35278.1414 -53127.3839 309.0851 -88405.5253 -52944.5107 310.2501 -12534.2990 -163.2609 454974.7187 36.7332 32.0965 SMD 3433700 -16.6605 -4.89854 -28.7734 0 0 -64.4779 PRESSURE: 3433700 -11454.3 -199.323 -5.58448 -199.323 -12030.2 -24.0931 6.05032 -37.4627 -12538.3 GPRESSURE: 3433700 838.322 -216.859 203.16 -39.1767 634.876 130.831 49.9394 111.552 -885.967 PRESSAVG: 3433700 743.001 123.347 51.5466 123.347 452.899 -40.5532 82.9102 -67.5557 -1198.63 GPRESSAVG: 3433700 748.289 118.434 56.6086 130.121 452.695 -55.3639 63.9187 -65.5164 -1210.86 ENERGY: 3433700 6350.3906 12231.8216 4941.0058 247.6142 -113427.2527 1253.9786 1.7428 0.0000 35286.0190 -53114.6801 309.1542 -88400.6991 -52939.1596 309.7820 -12007.5998 195.7436 455304.0256 -0.9092 -3.2922 SMD 3433800 -16.2088 -4.75586 -28.5951 0 0 -126.748 PRESSURE: 3433800 -11340.5 24.4253 46.2845 24.4253 -11918.9 -494.254 63.4084 -506.104 -12889.5 GPRESSURE: 3433800 796.928 -126.653 -36.9769 -230.593 350.669 -215.096 194.584 -317.082 -1097.13 PRESSAVG: 3433800 729.807 75.7248 223.956 75.7248 406.48 -106.302 237.91 -118.396 -1046.67 GPRESSAVG: 3433800 726.802 69.8018 216.989 72.7599 406.565 -99.5773 239.028 -114.825 -1037.72 ENERGY: 3433800 6367.6835 12242.8067 4934.9023 240.6855 -113180.3570 1146.3852 2.1252 0.0000 35184.4734 -53061.2953 308.2645 -88245.7687 -52873.3230 309.6702 -12049.6418 16.8209 456497.1012 29.8732 31.8814 SMD 3433900 -15.9426 -4.66554 -28.6945 0 0 -92.5639 PRESSURE: 3433900 -11492.3 234.067 207.443 234.067 -12075.3 -11.0266 222.25 -4.59307 -13437.5 GPRESSURE: 3433900 826.857 -39.056 -51.2461 -28.4294 407.286 157.536 214.49 -71.0256 -1294.82 PRESSAVG: 3433900 714.294 195.131 116.287 195.131 499.996 -2.70007 131.71 -8.53426 -1214.36 GPRESSAVG: 3433900 726.368 205.865 127.18 194.084 487.337 2.47775 130.093 -15.853 -1214.02 ENERGY: 3433900 6323.3349 11995.6341 5035.8205 235.6139 -113396.5539 1405.3145 1.8740 0.0000 35288.6657 -53110.2963 309.1773 -88398.9620 -52918.6524 308.0762 -12335.0299 -20.2265 456858.2542 -0.0250 -0.1047 SMD 3434000 -16.2039 -4.50287 -28.9115 0 0 -17.5357 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3434000 -10745.3 110.479 240.853 110.479 -11694.5 89.6664 246.066 89.3127 -12764.2 GPRESSURE: 3434000 1160.45 -18.1521 258.263 92.036 597.335 38.9435 -29.131 43.8725 -763.991 PRESSAVG: 3434000 744.992 128.772 66.8229 128.772 435.053 116.981 79.6528 120.519 -1194.1 GPRESSAVG: 3434000 733.77 132.426 67.6257 136.246 446.18 105.11 76.572 134.606 -1196.68 TIMING: 3434000 CPU: 49910.9, 0.0229611/step Wall: 49910.9, 0.0229611/step, 24.3961 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3434000 6315.0886 12244.2169 5000.4035 235.3267 -113448.4651 1452.9331 1.6700 0.0000 35151.0388 -53047.7874 307.9715 -88198.8263 -52864.1655 307.8362 -11734.6806 331.2632 456853.4274 -4.6858 -5.5776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3434000 WRITING COORDINATES TO DCD FILE AT STEP 3434000 WRITING COORDINATES TO RESTART FILE AT STEP 3434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3434000 FINISHED WRITING RESTART VELOCITIES SMD 3434100 -16.4334 -4.4258 -28.6738 0 0 -100.461 PRESSURE: 3434100 -11340.3 281.351 -16.1115 281.351 -11510.9 148.492 -3.52915 139.339 -12795.5 GPRESSURE: 3434100 709.234 119.794 -11.7437 350.907 942.021 179.908 40.619 -25.5409 -1054.87 PRESSAVG: 3434100 777.2 192.56 157.803 192.56 455.067 199.732 162.961 196.834 -1157.78 GPRESSAVG: 3434100 783.568 184.581 155.712 191.59 455.882 201.015 168.862 195.001 -1155.77 ENERGY: 3434100 6362.2842 12355.4072 4988.6583 268.3642 -113560.2346 1573.9510 3.8419 0.0000 35088.3028 -52919.4251 307.4219 -88007.7279 -52739.5765 309.0586 -11882.2427 198.7955 455513.5365 24.8290 27.8932 SMD 3434200 -16.2954 -4.27402 -28.3782 0 0 -203.508 PRESSURE: 3434200 -11960.7 -30.1507 -146.595 -30.1507 -12340 92.4377 -125.117 69.9378 -13665.2 GPRESSURE: 3434200 403.186 -6.63575 -143.294 -118.012 185.705 120.397 -99.9569 88.8075 -1413.26 PRESSAVG: 3434200 763.394 35.0433 75.8854 35.0433 411.514 86.0637 95.1502 64.0229 -1149.03 GPRESSAVG: 3434200 766.279 35.1425 72.3898 21.7598 423.402 100.082 90.6663 56.7846 -1151.75 ENERGY: 3434200 6415.5742 12272.9538 4981.3088 259.6534 -113187.5470 1226.3354 1.9898 0.0000 35119.6606 -52910.0710 307.6966 -88029.7316 -52727.0550 309.4659 -12655.3041 -274.7899 456568.5906 8.6264 12.6434 SMD 3434300 -16.1586 -4.0859 -28.559 0 0 -141.045 PRESSURE: 3434300 -11604.1 -51.6611 162.029 -51.6611 -12113.2 129.18 186.316 99.0536 -13387.5 GPRESSURE: 3434300 839.448 -51.1456 229.252 78.7804 408.246 146.222 101.951 -57.5269 -1140.12 PRESSAVG: 3434300 689.871 -4.14715 44.4694 -4.14715 450.773 3.40681 57.736 -15.257 -1039.41 GPRESSAVG: 3434300 683.447 3.09995 35.92 8.7982 434.551 -10.0509 64.6373 -17.0076 -1035.21 ENERGY: 3434300 6354.4035 12475.4477 4933.1915 225.3497 -113111.0940 1176.3424 1.5490 0.0000 35070.3090 -52874.5013 307.2642 -87944.8103 -52696.4876 308.5674 -12368.2669 35.8569 456740.6529 33.7465 27.5973 SMD 3434400 -16.2435 -4.11584 -28.7776 0 0 -65.4442 PRESSURE: 3434400 -11795.5 173.974 225.497 173.974 -12140.2 -147.376 259.077 -186.222 -13595.8 GPRESSURE: 3434400 558.567 -119.656 145.84 26.1694 107.962 -60.1419 115.1 -105.254 -1643.45 PRESSAVG: 3434400 719.767 111.264 87.4042 111.264 531.182 -9.40013 108.179 -39.9604 -1216.33 GPRESSAVG: 3434400 719.263 111.4 93.1538 102.015 529.831 -6.36434 98.3522 -34.3408 -1234.02 ENERGY: 3434400 6320.2331 12336.7142 5028.6109 246.1679 -113360.3139 1258.4356 1.9738 0.0000 35264.3433 -52903.8352 308.9642 -88168.1785 -52722.5322 308.9395 -12510.4774 -325.6410 457706.6559 11.5410 5.0241 SMD 3434500 -16.3039 -4.62047 -28.4773 0 0 -170.104 PRESSURE: 3434500 -11212.1 350.581 14.2548 350.581 -11949 119.6 20.4126 106.237 -12945.3 GPRESSURE: 3434500 990.418 -33.509 44.7166 232.391 302.467 128.633 -9.46206 -53.2071 -947.328 PRESSAVG: 3434500 728.587 58.8634 81.2499 58.8634 370.601 49.2975 91.9957 32.4381 -1176.64 GPRESSAVG: 3434500 725.388 54.3836 82.7402 71.4417 368.369 50.6914 101.649 35.8016 -1160.18 ENERGY: 3434500 6406.6599 12384.8551 4927.2959 241.5543 -113525.9207 1473.3538 1.4871 0.0000 35197.5395 -52893.1751 308.3790 -88090.7146 -52713.2728 309.6450 -12035.4725 115.1856 456448.1004 -25.8184 -22.1403 SMD 3434600 -16.7857 -4.72061 -28.4393 0 0 -183.684 PRESSURE: 3434600 -11364.6 175.274 310.955 175.274 -11397.1 506.134 355.327 463.646 -12882 GPRESSURE: 3434600 775.695 275.892 243.426 51.415 732.827 317.677 293.612 152.049 -717.536 PRESSAVG: 3434600 757.064 165.155 182.999 165.155 403.952 33.9427 211.987 3.74758 -1101.12 GPRESSAVG: 3434600 767.047 166.834 180.265 148.484 412.584 35.2801 202.034 2.10106 -1105.33 ENERGY: 3434600 6390.4283 12315.5920 4950.2755 226.1052 -113678.6665 1541.2319 1.5368 0.0000 35309.3499 -52944.1468 309.3586 -88253.4967 -52751.6817 309.4806 -11881.2340 263.6622 455941.6853 19.9667 24.7668 SMD 3434700 -16.41 -4.56639 -28.9024 0 0 -23.1196 PRESSURE: 3434700 -11253.5 247.228 172.954 247.228 -11755.2 132.952 174.728 127.932 -13556.3 GPRESSURE: 3434700 753.91 203.064 272.003 239.37 451.463 7.76961 58.579 140.467 -1196.91 PRESSAVG: 3434700 747.928 185.907 142.187 185.907 457.926 158.525 150.982 148.571 -1299.18 GPRESSAVG: 3434700 749.227 185.638 143.796 201.279 450.221 146.042 156.051 150.583 -1295.22 ENERGY: 3434700 6339.7352 12364.4829 4982.7727 246.9968 -113321.2246 1333.0729 1.7472 0.0000 35153.1126 -52899.3042 307.9897 -88052.4168 -52717.4448 309.1856 -12188.3649 2.8200 456295.0554 -31.1083 -31.9247 SMD 3434800 -16.0303 -4.10572 -28.8858 0 0 -29.2502 PRESSURE: 3434800 -11654.4 106.924 257.147 106.924 -11616.7 266.205 260.488 253.926 -13479.2 GPRESSURE: 3434800 531.938 -126.815 334.412 -20.2047 903.409 29.225 104.569 116.719 -1094.36 PRESSAVG: 3434800 835.512 153.627 102.459 153.627 426.434 -41.6 121.936 -59.7665 -1197.66 GPRESSAVG: 3434800 831.245 144.001 98.8227 154.93 436.594 -31.1502 118.226 -55.946 -1197.18 ENERGY: 3434800 6359.4823 12243.3769 4985.9440 245.7125 -113296.8757 1323.3892 1.7370 0.0000 35173.1509 -52964.0828 308.1653 -88137.2337 -52777.7165 309.6747 -12250.0577 113.6619 456381.2530 21.4283 23.5543 SMD 3434900 -15.7733 -4.13319 -28.9145 0 0 -19.6203 PRESSURE: 3434900 -11431 -85.8784 70.4574 -85.8784 -11760.9 54.5656 80.6164 36.6097 -12920.7 GPRESSURE: 3434900 987.3 73.9108 154.211 -62.3644 508.971 33.8181 68.0029 37.7425 -852.589 PRESSAVG: 3434900 731.56 115.487 37.1735 115.487 430.302 87.611 48.8121 68.3997 -1105.31 GPRESSAVG: 3434900 742.293 128.673 37.9597 107.92 425.437 98.4142 63.4964 66.9428 -1109.27 ENERGY: 3434900 6395.6408 12225.3885 4936.7084 256.2458 -113477.8035 1485.5550 2.4843 0.0000 35253.7870 -52921.9937 308.8718 -88175.7808 -52740.6832 309.8455 -12037.5092 214.5609 456526.3805 18.8506 19.4877 SMD 3435000 -15.6857 -3.49954 -28.9534 0 0 -6.44785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3435000 -11807.9 278.288 -83.2163 278.288 -12427.1 212.011 -40.6845 150.54 -13268.6 GPRESSURE: 3435000 740.411 279.209 -16.9481 648.077 285.341 56.8116 -80.5539 -1.58732 -1032.29 PRESSAVG: 3435000 716.293 190.195 181.294 190.195 425.742 17.9395 198.388 -11.3041 -1192.44 GPRESSAVG: 3435000 707.352 186.148 186.662 193.049 420.651 13.2215 191.035 -22.5385 -1199.41 TIMING: 3435000 CPU: 49933.9, 0.0229016/step Wall: 49933.9, 0.0229016/step, 24.3266 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3435000 6405.7018 12240.9056 4958.3034 246.5174 -113221.5066 1316.0855 4.9235 0.0000 35090.2750 -52958.7944 307.4392 -88049.0694 -52774.3138 308.9349 -12501.1958 -2.1779 457263.8500 -16.8021 -23.8019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3435000 WRITING COORDINATES TO DCD FILE AT STEP 3435000 WRITING COORDINATES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART VELOCITIES SMD 3435100 -15.2805 -4.14734 -29.0014 0 -0 9.85299 PRESSURE: 3435100 -12492.6 -7.4926 411.292 -7.4926 -12605 237.122 414.759 206.191 -13282.7 GPRESSURE: 3435100 120.204 116.157 123.908 28.9835 -44.3956 317.975 217.588 275.816 -1313.36 PRESSAVG: 3435100 694.361 236.905 177.482 236.905 430.287 92.4316 188.131 61.3712 -1106.78 GPRESSAVG: 3435100 685.074 226.7 174.805 226.861 435.159 80.0149 176.875 64.8893 -1106.92 ENERGY: 3435100 6402.4418 12241.5919 4970.8949 241.1527 -113519.5797 1367.4329 3.3398 0.0000 35263.8333 -53028.8923 308.9598 -88292.7256 -52836.8901 309.1639 -12793.4202 -412.5161 456538.5891 5.9555 4.4365 SMD 3435200 -14.9282 -3.75885 -28.8355 0 0 -48.1053 PRESSURE: 3435200 -11484.3 151.497 -43.7834 151.497 -11042.3 -109.723 -41.842 -132.966 -13331.5 GPRESSURE: 3435200 786.178 146.912 -60.1573 205.35 767.945 -244.557 -51.2782 -242.492 -1317.84 PRESSAVG: 3435200 533.164 187.389 73.8813 187.389 656.828 47.9694 73.5501 22.0214 -1227.08 GPRESSAVG: 3435200 543.508 199.779 76.3981 190.745 648.722 55.3545 84.9617 30.2659 -1228.93 ENERGY: 3435200 6347.4194 12262.2465 4955.1234 240.0220 -113111.8373 1116.7712 2.7543 0.0000 35231.6153 -52955.8851 308.6775 -88187.5004 -52771.7543 309.2360 -11952.7079 78.7615 456950.2158 -12.3615 -12.2343 LDB: ============= START OF LOAD BALANCING ============== 49946.1 LDB: ============== END OF LOAD BALANCING =============== 49946.1 SMD 3435300 -14.7133 -3.78942 -28.7311 0 0 -84.747 PRESSURE: 3435300 -12131.7 142.808 -61.4187 142.808 -11675.3 -209.109 -58.2999 -222.649 -13608.4 GPRESSURE: 3435300 524.909 50.0984 -94.1723 97.8623 518.981 -110.788 -106.81 -278.351 -1328.74 PRESSAVG: 3435300 635.827 156.729 116.158 156.729 515.031 -66.9607 120.741 -86.2837 -1132.82 GPRESSAVG: 3435300 642.762 156.124 118.166 157.044 515.251 -70.8886 117.238 -82.7413 -1126.81 ENERGY: 3435300 6385.2233 12191.6251 4934.0381 241.4535 -113342.8753 1408.5014 2.0127 0.0000 35224.9865 -52955.0347 308.6194 -88180.0212 -52767.6952 308.8953 -12471.7992 -94.9491 455976.1424 6.0135 10.3994 LDB: ============= START OF LOAD BALANCING ============== 49948.4 LDB: TIME 49948.4 LOAD: AVG 1.5105 MAX 1.53721 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2275 LDB: TIME 49948.4 LOAD: AVG 1.5105 MAX 1.53721 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2275 LDB: ============== END OF LOAD BALANCING =============== 49948.4 SMD 3435400 -14.6522 -3.66815 -28.711 0 0 -92.0651 PRESSURE: 3435400 -12325.8 736.083 -70.5657 736.083 -12129.5 122.258 -68.1404 122.287 -13121.7 GPRESSURE: 3435400 3.5183 450.957 18.2045 493.507 300.307 118.097 -29.2607 137.399 -1122.65 PRESSAVG: 3435400 591.039 153.13 120.36 153.13 480.157 -44.5273 120.827 -52.2477 -1096.41 GPRESSAVG: 3435400 587.035 145.53 116.854 157.445 479.922 -28.0532 129.497 -55.6058 -1096.31 ENERGY: 3435400 6308.1720 12208.5705 4989.7565 238.9806 -113318.9424 1151.0584 2.7465 0.0000 35421.8668 -52997.7911 310.3444 -88419.6579 -52810.6861 309.8305 -12525.6580 -272.9408 456425.7284 -8.4060 -9.7834 SMD 3435500 -14.8297 -3.65603 -28.8018 0 0 -60.867 PRESSURE: 3435500 -11450.2 353.165 -206.001 353.165 -11271 84.4245 -201.824 73.6364 -12980.4 GPRESSURE: 3435500 730.85 66.7195 -213.514 328.525 651.259 105.438 -128.251 46.2129 -1024.9 PRESSAVG: 3435500 547.686 224.665 -33.7837 224.665 534.365 86.6238 -32.653 85.7616 -1127.72 GPRESSAVG: 3435500 548.955 222.794 -33.9126 219.063 534.89 71.9008 -35.3029 81.7116 -1134.6 ENERGY: 3435500 6331.0664 12167.3126 4962.6670 252.1028 -113363.9786 1260.7947 2.7244 0.0000 35296.7642 -53090.5466 309.2483 -88387.3108 -52898.4474 309.5581 -11900.5253 119.0699 455452.9017 -15.2243 -16.9195 SMD 3435600 -15.2594 -3.4659 -29.1765 0 -0 68.9683 PRESSURE: 3435600 -11693.3 409.839 10.6843 409.839 -11153 473.255 13.1477 454.568 -13019.8 GPRESSURE: 3435600 851.47 242.92 94.9161 280.588 661.389 328.7 87.8955 202.269 -1017.65 PRESSAVG: 3435600 639.95 147.982 35.8834 147.982 517.013 106.314 39.4223 93.6248 -1169.07 GPRESSAVG: 3435600 634.288 153.447 35.6467 146.473 522.752 111.281 29.7628 93.7948 -1154.55 ENERGY: 3435600 6381.4608 12230.2534 5007.8337 258.2693 -113585.3268 1319.4077 3.4472 0.0000 35279.1999 -53105.4549 309.0944 -88384.6548 -52919.0126 309.3889 -11955.3482 165.0681 455200.4264 -4.0360 0.8304 SMD 3435700 -15.6522 -3.83937 -29.5327 0 -0 192.344 PRESSURE: 3435700 -11943.4 389.309 -164.458 389.309 -11353.2 398.887 -163.774 383.519 -12956.1 GPRESSURE: 3435700 342.471 278.169 -63.9002 227.392 552.067 255.468 -79.2308 248.962 -1103.72 PRESSAVG: 3435700 630.448 196.418 -86.9284 196.418 602.37 231.771 -83.5301 210.891 -1133.83 GPRESSAVG: 3435700 640.861 202.323 -95.3419 199.554 597.245 222.355 -68.9177 210.939 -1137.77 ENERGY: 3435700 6460.2295 12166.4152 5021.6016 248.6833 -113172.8665 1040.7194 2.2783 0.0000 35111.4792 -53121.4599 307.6249 -88232.9391 -52941.0584 309.1290 -12084.2271 -69.7258 456228.4990 32.9954 33.4454 SMD 3435800 -15.8207 -3.95934 -29.3455 0 -0 126.977 PRESSURE: 3435800 -11766.7 499.792 161.243 499.792 -11918.3 105.329 156.867 84.2989 -13616.9 GPRESSURE: 3435800 667.801 338.139 223.104 272.46 368.928 10.6877 324.981 -84.7429 -1403.91 PRESSAVG: 3435800 672.013 193.409 72.0897 193.409 496.837 94.6042 70.589 79.3852 -1190.79 GPRESSAVG: 3435800 670.963 187.928 79.1474 190.711 498.771 101.531 57.5812 72.8315 -1195.08 ENERGY: 3435800 6457.3662 12097.9906 4960.0411 244.3851 -113165.1107 1102.3163 3.1901 0.0000 35187.5831 -53112.2383 308.2917 -88299.8215 -52934.9949 308.5965 -12433.9650 -122.3940 455594.1944 -7.3140 -8.4477 SMD 3435900 -15.5215 -3.80684 -28.7257 0 0 -88.6732 PRESSURE: 3435900 -11298.1 479.59 -261.944 479.59 -11635.8 524.876 -264.542 507.189 -13461.9 GPRESSURE: 3435900 1022.42 275.205 -168.858 357.267 688.769 302.532 43.4734 161.591 -1298.71 PRESSAVG: 3435900 801.314 156.008 -70.0486 156.008 368.107 97.4303 -74.6003 80.7807 -1251.13 GPRESSAVG: 3435900 791.386 162.365 -59.3435 164.613 375.902 99.0062 -71.2631 80.3177 -1249.02 ENERGY: 3435900 6359.0204 12316.6607 4968.3298 245.3987 -113391.3482 1280.6320 4.1997 0.0000 35114.7519 -53102.3550 307.6536 -88217.1069 -52922.6056 308.8729 -12131.9196 137.4950 455486.7699 -27.2348 -27.2456 SMD 3436000 -15.2244 -3.91116 -28.2791 0 0 -244.175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3436000 -11701.3 355.14 149.839 355.14 -11937.3 327.038 147.185 310.66 -12931.1 GPRESSURE: 3436000 738.381 265.935 11.736 128.341 486.579 308.336 127.674 19.4066 -878.757 PRESSAVG: 3436000 719.905 132.35 11.0436 132.35 444.187 212.432 7.86267 193.035 -1195.7 GPRESSAVG: 3436000 715.358 130.092 -3.221 125.402 452.77 209.872 14.0781 194.348 -1205.5 TIMING: 3436000 CPU: 49956.8, 0.022929/step Wall: 49956.8, 0.022929/step, 24.3493 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3436000 6386.1287 12240.2421 4951.4112 240.9383 -113568.0679 1353.2848 4.8918 0.0000 35275.1210 -53116.0500 309.0587 -88391.1710 -52934.1795 309.5087 -12189.8941 115.4008 454871.1628 -10.5353 -12.4584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3436000 WRITING COORDINATES TO DCD FILE AT STEP 3436000 WRITING COORDINATES TO RESTART FILE AT STEP 3436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3436000 FINISHED WRITING RESTART VELOCITIES SMD 3436100 -14.9266 -4.15122 -28.7545 0 0 -79.3755 PRESSURE: 3436100 -11570.4 392.361 453.309 392.361 -12222.7 124.006 449.586 109.721 -13465 GPRESSURE: 3436100 861.053 236.224 110.231 310.255 335.462 -30.2742 252.337 82.2659 -1335.56 PRESSAVG: 3436100 678.158 109.677 82.4286 109.677 290.785 158.264 80.6096 144.254 -1013.74 GPRESSAVG: 3436100 680.943 104.001 92.3474 124.576 284.008 146.158 69.8877 148.733 -1008.87 ENERGY: 3436100 6477.8743 12201.3542 4998.4718 241.8617 -113191.8883 1102.9645 3.0214 0.0000 35047.7863 -53118.5541 307.0669 -88166.3404 -52932.1391 307.8810 -12419.3451 -46.3487 455113.7991 -14.9317 -14.6408 SMD 3436200 -14.6361 -4.19349 -28.8749 0 0 -37.9106 PRESSURE: 3436200 -11504 -8.55166 150.692 -8.55166 -11760.1 -11.112 144.394 -25.8865 -12994.6 GPRESSURE: 3436200 637.336 -175.674 -151.035 61.6094 668.812 -11.9073 63.605 -13.9367 -885.198 PRESSAVG: 3436200 641.435 101.95 -54.81 101.95 269.073 39.1061 -58.4835 24.0547 -916.794 GPRESSAVG: 3436200 644.079 111.303 -61.165 97.5865 269.568 43.9471 -49.9116 17.0478 -914.445 ENERGY: 3436200 6393.9297 12240.0694 4953.0547 240.3531 -113400.8541 1370.9114 3.3615 0.0000 35188.0009 -53011.1735 308.2954 -88199.1744 -52828.2771 309.3612 -12086.2322 140.3167 454816.5371 -2.0956 -0.2662 SMD 3436300 -14.4455 -4.00323 -28.625 0 0 -125.057 PRESSURE: 3436300 -11127.4 79.7777 -34.2266 79.7777 -12069.4 196.818 -37.5791 170.364 -13279.7 GPRESSURE: 3436300 727.165 -4.39791 -78.242 82.4146 79.0013 137.065 -12.413 96.0026 -1017.95 PRESSAVG: 3436300 814.221 109.612 52.6747 109.612 381.891 194.36 47.7723 173.162 -1200.08 GPRESSAVG: 3436300 800.041 96.255 58.8807 106.861 376.628 202.542 49.8175 177.103 -1197.01 ENERGY: 3436300 6431.9547 12274.7471 4978.6417 255.9935 -113154.0929 1119.8198 3.2836 0.0000 35249.7766 -52839.8758 308.8366 -88089.6524 -52656.1236 309.1975 -12158.8396 -70.5958 455665.6098 -1.3244 -6.7818 SMD 3436400 -14.4157 -3.70138 -28.6647 0 0 -111.635 PRESSURE: 3436400 -11426.6 213.524 154.388 213.524 -11721.5 242.69 147.002 217.843 -13898.1 GPRESSURE: 3436400 643.282 201.074 58.6006 319.364 408.64 13.7437 114.214 89.2528 -1476.16 PRESSAVG: 3436400 851.52 116.109 46.2179 116.109 397.421 116.788 43.1052 90.7588 -1092.18 GPRESSAVG: 3436400 869.667 115.423 48.3926 114.767 399.739 109.1 38.83 86.6325 -1099.64 ENERGY: 3436400 6459.8485 12164.2930 4995.6388 266.6975 -113121.2410 1045.7370 3.4167 0.0000 35273.2606 -52912.3489 309.0424 -88185.6095 -52730.7771 309.6074 -12348.7575 -141.4111 456318.3932 52.2542 56.5892 SMD 3436500 -13.6985 -3.72149 -28.5766 0 0 -142.582 PRESSURE: 3436500 -10463.7 226.045 270.949 226.045 -12023.1 78.9566 263.971 53.0537 -13209.8 GPRESSURE: 3436500 1332.34 116.814 293.716 99.5341 361.969 39.487 275.734 -31.2258 -1053.62 PRESSAVG: 3436500 810.884 108.773 61.3398 108.773 286.215 118.429 53.2571 92.65 -1136.17 GPRESSAVG: 3436500 810.94 121.843 57.8793 100.069 291.024 126.673 51.3332 93.2215 -1133.56 ENERGY: 3436500 6362.8143 12292.0073 5027.9354 240.0785 -113769.8078 1357.7262 4.5560 0.0000 35404.4959 -53080.1942 310.1922 -88484.6901 -52886.6930 309.8441 -11898.8519 213.5618 455153.0123 -13.0224 -10.5332 SMD 3436600 -13.9088 -3.7483 -28.8268 0 0 -56.0025 PRESSURE: 3436600 -10361.8 382.815 -11.1206 382.815 -11832.1 240.268 -9.69681 222.111 -13396.7 GPRESSURE: 3436600 1490.68 138.665 44.3217 88.5116 322.357 105.898 72.6059 -1.82049 -1263.61 PRESSAVG: 3436600 979.158 132.67 62.2275 132.67 314.004 70.6274 61.5513 49.0718 -1316.47 GPRESSAVG: 3436600 968.614 139.899 63.2088 133.438 300.996 71.1131 60.5617 55.5997 -1307.75 ENERGY: 3436600 6345.2039 12289.1012 4991.5925 240.1476 -113583.4199 1395.4397 2.6685 0.0000 35311.9135 -53007.3531 309.3810 -88319.2666 -52821.1167 309.4969 -11863.5473 183.1412 454811.1620 -7.7693 -12.7130 SMD 3436700 -14.0219 -3.58184 -28.956 0 0 -11.4579 PRESSURE: 3436700 -11307.6 283.211 208.856 283.211 -12037.6 -174.793 207.278 -181.233 -13611.1 GPRESSURE: 3436700 766.81 462.313 115.035 312.901 187.244 -76.7505 -79.1064 -90.6265 -1242.37 PRESSAVG: 3436700 880.958 189.037 -7.45057 189.037 199.575 15.1375 -7.93788 6.03831 -1115.45 GPRESSAVG: 3436700 884.463 179.467 -9.58117 203.163 205.747 14.9919 -11.3639 0.89764 -1114.46 ENERGY: 3436700 6364.8878 12269.1016 4990.3780 246.2823 -113213.9222 1114.0275 1.1691 0.0000 35289.0533 -52939.0225 309.1807 -88228.0758 -52749.9826 308.9664 -12318.7619 -96.1039 455775.8725 -11.6401 -8.0826 SMD 3436800 -13.4161 -3.35887 -28.5515 0 0 -152.318 PRESSURE: 3436800 -10953.5 -60.9489 0.749222 -60.9489 -12001.2 51.027 -4.81018 38.8435 -13304.9 GPRESSURE: 3436800 924.373 20.5287 -64.3066 2.69668 461.861 282.375 72.2957 111.51 -878.372 PRESSAVG: 3436800 877.916 136.515 -70.2892 136.515 259.672 151.617 -74.6807 143.914 -1170.27 GPRESSAVG: 3436800 886.763 141.333 -84.134 127.432 262.884 155.367 -60.7051 140.512 -1170.53 ENERGY: 3436800 6446.9245 12232.2029 5006.7019 242.9432 -113655.5214 1356.4814 2.1968 0.0000 35398.4228 -52969.6479 310.1390 -88368.0707 -52780.8916 309.7641 -12086.5072 169.2874 454630.3698 -10.8924 -6.9619 SMD 3436900 -13.7433 -3.26549 -28.9155 0 0 -26.2415 PRESSURE: 3436900 -11081.5 -167.149 -102.022 -167.149 -12854.9 187.817 -101.516 178.126 -14053.4 GPRESSURE: 3436900 669.601 -85.3693 -144.534 -61.7813 -212.801 269.151 -134.313 327.416 -1700.88 PRESSAVG: 3436900 926.493 96.0047 -113.016 96.0047 248.254 137.977 -113.213 126.326 -1160.05 GPRESSAVG: 3436900 916.939 91.741 -104.942 93.3727 242.787 141.595 -116.814 130.208 -1161.34 ENERGY: 3436900 6435.3366 12248.2008 4937.2116 244.9990 -113243.7884 1169.5374 1.4381 0.0000 35244.5623 -52962.5025 308.7909 -88207.0648 -52775.8066 309.4128 -12663.2781 -414.6932 456331.4832 4.8982 -0.5385 SMD 3437000 -13.2043 -3.36746 -28.8493 0 0 -49.5738 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3437000 -11266.9 38.8137 6.33311 38.8137 -11837.9 215.191 7.71909 199.075 -13310.6 GPRESSURE: 3437000 1016.69 118.131 26.4532 72.1467 643.543 198.186 17.1995 162.923 -1121.71 PRESSAVG: 3437000 889.866 75.6577 -173.172 75.6577 264.183 179.167 -174.255 167.405 -1160.02 GPRESSAVG: 3437000 890.621 79.0513 -169.517 80.2279 269.952 162.252 -178.04 167.543 -1159.86 TIMING: 3437000 CPU: 49979.7, 0.0229263/step Wall: 49979.7, 0.0229263/step, 24.34 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3437000 6443.7022 12280.2156 4985.4734 231.4851 -113668.8155 1506.4069 1.9998 0.0000 35410.3321 -52809.2003 310.2433 -88219.5325 -52617.3345 309.5334 -12138.4559 179.5076 455394.2553 -1.9890 0.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3437000 WRITING COORDINATES TO DCD FILE AT STEP 3437000 WRITING COORDINATES TO RESTART FILE AT STEP 3437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3437000 FINISHED WRITING RESTART VELOCITIES SMD 3437100 -13.0933 -3.53905 -28.4254 0 0 -197.194 PRESSURE: 3437100 -11443.3 128.434 -113.848 128.434 -11776.9 165.983 -110.059 147.166 -13412 GPRESSURE: 3437100 711.585 76.3912 153.749 73.2007 442.601 -74.6258 62.5495 220.218 -1414.71 PRESSAVG: 3437100 805.519 121.727 -67.8587 121.727 360.419 156.913 -63.3995 136.367 -1102.5 GPRESSAVG: 3437100 805.799 115.796 -69.7554 127.884 362.707 171.94 -69.3902 124.988 -1108.59 ENERGY: 3437100 6332.4148 12216.1654 5023.7350 254.5122 -113456.7751 1288.1699 1.4386 0.0000 35416.9374 -52923.4018 310.3012 -88340.3392 -52740.5295 310.1525 -12210.7213 -86.8418 456281.6198 21.1458 19.9738 SMD 3437200 -13.7462 -3.79147 -28.3184 0 0 -234.687 PRESSURE: 3437200 -11211.6 719.641 -165.759 719.641 -11705.2 -18.7705 -166.686 -36.64 -12912.3 GPRESSURE: 3437200 985.839 429.91 13.3827 364.87 777.249 -51.9536 -83.247 13.374 -670.712 PRESSAVG: 3437200 799.905 231.502 43.8757 231.502 309.682 2.53529 45.486 -13.8953 -1168.78 GPRESSAVG: 3437200 801.161 233.746 41.6712 220.505 304.678 5.91304 51.5809 -9.08203 -1169.82 ENERGY: 3437200 6417.9086 12235.5468 5002.1408 244.6640 -113428.7578 1348.2428 1.4625 0.0000 35305.7160 -52873.0764 309.3267 -88178.7924 -52684.8361 310.5479 -11943.0597 364.1252 455961.4231 -19.7320 -21.3269 SMD 3437300 -14.0178 -4.30694 -28.3604 0 0 -220.467 PRESSURE: 3437300 -11252 493.737 -154.272 493.737 -12006.8 -71.4692 -156.342 -85.0567 -13525.3 GPRESSURE: 3437300 807.18 295.153 -18.8332 250.285 124.204 -43.2766 -47.8847 14.7115 -1379.88 PRESSAVG: 3437300 787.509 229.389 39.9077 229.389 373.778 106.32 36.1616 92.9879 -1116.79 GPRESSAVG: 3437300 793.981 231.019 38.5024 240.772 377.314 93.7412 38.5917 101.969 -1113.38 ENERGY: 3437300 6412.8476 12207.7053 4989.4790 254.8778 -113338.0376 1319.8739 1.9275 0.0000 35277.6995 -52873.6270 309.0813 -88151.3265 -52688.9189 309.9376 -12261.3640 -149.5002 456650.2187 14.8323 19.3061 SMD 3437400 -13.9547 -3.90601 -28.6569 0 0 -117.813 PRESSURE: 3437400 -11308.2 105.013 -252.35 105.013 -12347.5 34.8754 -256.834 19.5296 -12903.7 GPRESSURE: 3437400 844.044 49.9567 -72.4303 -144.532 131.692 -68.6009 -23.8249 121.003 -960.54 PRESSAVG: 3437400 868.148 143.548 59.6408 143.548 408.071 96.7222 55.8809 84.7441 -1252.96 GPRESSAVG: 3437400 863.566 148.921 61.0673 128.693 415.221 102.811 54.2944 77.8254 -1255.89 ENERGY: 3437400 6394.4398 12172.2761 4982.0999 251.1627 -113688.5473 1609.3639 1.8282 0.0000 35458.1126 -52819.2641 310.6619 -88277.3767 -52636.1829 310.0477 -12186.4616 5.0655 455954.1739 7.7547 7.6314 SMD 3437500 -13.6 -3.75422 -28.9533 0 0 -15.1789 PRESSURE: 3437500 -11136.1 73.6553 -107.045 73.6553 -11505 63.3031 -112.661 50.3555 -12797.3 GPRESSURE: 3437500 1047.41 140.775 -18.8787 162.067 1069.81 -145.067 12.2821 -89.7814 -667.718 PRESSAVG: 3437500 854.027 128.827 109.529 128.827 358.764 -19.6614 100.543 -32.9791 -1210.51 GPRESSAVG: 3437500 855.695 124.864 106.502 141.897 358.211 -26.4459 96.519 -32.218 -1209.46 ENERGY: 3437500 6417.8080 12193.9997 5063.9741 246.4670 -113527.2043 1480.1399 1.5535 0.0000 35261.8477 -52861.4145 308.9424 -88123.2621 -52677.8695 309.8104 -11812.8305 483.1661 456456.4734 0.7589 1.4824 SMD 3437600 -12.9578 -3.48158 -28.9746 0 0 -8.12124 PRESSURE: 3437600 -11527.8 -46.3179 -25.8263 -46.3179 -12231.4 25.6396 -26.6793 1.81873 -13615.6 GPRESSURE: 3437600 699.382 -53.3776 102.441 -51.1906 -51.7485 -43.4165 1.36557 -3.66589 -1633.37 PRESSAVG: 3437600 919.555 39.9938 33.4699 39.9938 361.125 41.749 30.2583 25.6182 -1263.8 GPRESSAVG: 3437600 920.571 35.1484 41.1312 34.2553 355.045 45.1384 26.8942 32.2255 -1258.56 ENERGY: 3437600 6471.7348 12163.4469 5012.3244 265.4309 -113617.0018 1452.4706 2.1888 0.0000 35339.8666 -52909.5389 309.6259 -88249.4055 -52724.4091 309.5904 -12458.2577 -328.5792 456490.0034 5.6267 5.6870 SMD 3437700 -12.8337 -3.70837 -28.7029 0 0 -102.867 PRESSURE: 3437700 -11056 223.34 85.0726 223.34 -11950.9 -296.378 84.5821 -318.096 -13059.5 GPRESSURE: 3437700 845.483 34.6855 177.222 -105.225 361.75 123.042 130.713 44.2431 -1116.64 PRESSAVG: 3437700 809.316 26.5819 -6.98212 26.5819 370.327 2.70058 -7.62321 -20.1988 -1153.8 GPRESSAVG: 3437700 807.58 29.2052 -10.0091 31.0587 365.707 4.87399 3.07665 -17.6798 -1158.3 ENERGY: 3437700 6377.3586 12249.1461 4996.4023 256.2576 -113352.8874 1380.3683 2.0688 0.0000 35138.0428 -52953.2429 307.8577 -88091.2857 -52772.3214 309.1630 -12022.1465 30.1961 457492.7459 8.6146 4.9945 SMD 3437800 -12.5217 -3.30153 -29.2123 0 -0 73.764 PRESSURE: 3437800 -11212.7 -4.42178 -35.1187 -4.42178 -11885.7 89.3925 -40.0108 67.3659 -12754.9 GPRESSURE: 3437800 1046.1 118.634 144.123 27.6041 560.797 142.984 43.1116 114.227 -661.318 PRESSAVG: 3437800 724.722 56.9456 51.0275 56.9456 271.851 56.4052 48.7879 33.6511 -1062.26 GPRESSAVG: 3437800 728.708 64.3589 48.4234 51.7785 279.291 55.9042 47.5802 36.0927 -1065.7 ENERGY: 3437800 6340.8807 12348.2722 4996.3908 225.6266 -113511.6663 1462.7438 2.8819 0.0000 35214.4509 -52920.4193 308.5271 -88134.8702 -52742.1084 308.8626 -11951.1339 315.1920 456575.9140 -21.8967 -19.2340 SMD 3437900 -12.8191 -3.65634 -29.1112 0 -0 38.2855 PRESSURE: 3437900 -11942.5 0.0893163 -275.65 0.0893164 -12006.1 215.04 -279.654 193.252 -12961.2 GPRESSURE: 3437900 490.704 6.74081 -211.156 33.6052 373.153 -18.1612 -117.757 81.4462 -1026.51 PRESSAVG: 3437900 707.444 145.071 -48.3744 145.071 410.517 123.053 -52.1045 101.961 -1118.84 GPRESSAVG: 3437900 702.405 144.286 -51.9182 145.185 411.85 124.857 -61.0256 99.7882 -1113.27 ENERGY: 3437900 6378.7618 12266.2425 5016.0477 258.9751 -113293.9077 1290.2999 3.7906 0.0000 35212.4353 -52867.3548 308.5095 -88079.7900 -52681.9526 309.6678 -12303.2620 -54.2165 456246.1222 -0.2931 0.3278 SMD 3438000 -12.7846 -3.98413 -28.8864 0 0 -40.1722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3438000 -11468.6 468.981 -197.364 468.981 -11892.4 122.191 -203.274 100.96 -12494.1 GPRESSURE: 3438000 807.82 184.834 -152.238 371.463 659.784 46.0638 -215.553 -7.82939 -517.896 PRESSAVG: 3438000 670.537 146.053 -118.731 146.053 428.122 75.7671 -123.813 57.3097 -1145.72 GPRESSAVG: 3438000 679.806 132.369 -116.636 154.152 420.283 81.8477 -121.417 42.6961 -1150.31 TIMING: 3438000 CPU: 50002.6, 0.0229113/step Wall: 50002.6, 0.0229113/step, 24.3178 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3438000 6264.8068 12214.7355 4977.8301 248.0265 -113492.2713 1290.0589 3.1068 0.0000 35607.2318 -52886.4749 311.9684 -88493.7066 -52696.7605 310.3422 -11951.6788 316.5693 456430.7299 -15.6858 -16.7399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3438000 WRITING COORDINATES TO DCD FILE AT STEP 3438000 WRITING COORDINATES TO RESTART FILE AT STEP 3438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3438000 FINISHED WRITING RESTART VELOCITIES SMD 3438100 -12.9966 -3.71951 -28.5577 0 0 -154.679 PRESSURE: 3438100 -12088.2 -3.90039 -50.1528 -3.90039 -12435.6 -12.4124 -49.5007 -26.066 -13194.9 GPRESSURE: 3438100 167.994 204.05 -92.8827 -87.7 -113.927 141.987 86.818 103.263 -1167.61 PRESSAVG: 3438100 659.194 128.871 43.5053 128.871 312.39 -14.0034 40.6779 -34.3336 -981.018 GPRESSAVG: 3438100 657.139 137.501 53.1025 119.868 310.96 -21.7301 46.563 -30.1074 -980.556 ENERGY: 3438100 6450.2577 12256.0233 4986.1219 244.9564 -112978.1616 1000.1035 1.2882 0.0000 35226.3390 -52813.0716 308.6313 -88039.4106 -52626.0065 309.8771 -12572.9147 -371.1816 457338.7563 -3.1445 -4.1523 SMD 3438200 -13.2395 -3.39782 -28.9181 0 0 -29.8376 PRESSURE: 3438200 -11900.1 -62.1528 322.971 -62.1528 -12339.2 70.1857 321.342 55.9589 -13183 GPRESSURE: 3438200 564.141 34.4678 144.108 140.773 318.201 192.167 342.917 103.216 -1111.38 PRESSAVG: 3438200 663.217 162.563 9.95457 162.563 381.444 150.287 7.47873 134.868 -1103.98 GPRESSAVG: 3438200 656.958 152.947 11.2661 159.479 387.054 151.694 7.54895 141.766 -1100.32 ENERGY: 3438200 6318.7039 12179.6604 5049.5358 251.5441 -113486.7884 1363.0877 1.0541 0.0000 35574.0914 -52749.1110 311.6781 -88323.2024 -52555.2650 310.3739 -12474.0989 -76.3472 456168.9595 -19.7745 -18.7689 SMD 3438300 -12.8842 -3.80155 -29.0752 0 -0 24.3779 PRESSURE: 3438300 -12087.5 -169.931 -144.466 -169.931 -11969.3 127.466 -159.174 114.509 -12679.4 GPRESSURE: 3438300 539.233 -5.42819 -45.6726 -43.4858 405.105 -8.72606 -187.262 111.968 -1004.68 PRESSAVG: 3438300 593.982 142.662 40.9754 142.662 383.485 67.693 32.4957 53.9949 -1025.04 GPRESSAVG: 3438300 592.792 143.74 33.3763 146.89 375.439 64.8691 28.8082 57.0923 -1026.52 ENERGY: 3438300 6494.0853 12257.7204 5025.4180 250.3557 -113424.7347 1283.8312 1.6256 0.0000 35383.6271 -52728.0715 310.0093 -88111.6986 -52544.5025 310.1749 -12245.3716 -20.1142 455728.3716 -15.8589 -19.4293 SMD 3438400 -12.7876 -4.27535 -28.641 0 0 -126.811 PRESSURE: 3438400 -12035.4 -134.579 136.226 -134.579 -12369.3 28.9565 127.168 17.4288 -13363 GPRESSURE: 3438400 291.776 -40.1015 192.284 -112.18 24.793 30.1167 109.755 -160.948 -1477.79 PRESSAVG: 3438400 704.127 82.0862 -12.9643 82.0862 332.55 106.403 -24.4826 91.1859 -933.865 GPRESSAVG: 3438400 707.859 92.1106 -11.9648 81.2388 326.668 106.779 -37.1144 88.4067 -932.154 ENERGY: 3438400 6485.4108 12238.2251 4945.1125 250.4707 -113194.1056 974.1446 1.9209 0.0000 35483.3781 -52815.4429 310.8833 -88298.8210 -52634.6024 310.4650 -12589.2333 -387.0731 456505.9791 34.2705 34.1243 SMD 3438500 -13.3211 -4.82163 -28.4085 0 0 -207.913 PRESSURE: 3438500 -10843.7 113.766 -117.402 113.766 -11754.5 -8.76737 -119.57 -38.4615 -12692.5 GPRESSURE: 3438500 1327.01 154.247 -123.64 -60.0364 720.679 -13.6588 -48.9697 -32.3694 -708.576 PRESSAVG: 3438500 668.338 133.741 -26.3009 133.741 251.367 87.7986 -31.4742 67.6714 -970.324 GPRESSAVG: 3438500 656.378 128.84 -32.794 129.386 270.212 85.2603 -22.7129 72.0222 -968.381 ENERGY: 3438500 6391.0664 12291.7866 5007.7324 265.3614 -113482.7398 1463.7462 2.4859 0.0000 35238.5827 -52821.9782 308.7385 -88060.5609 -52634.7995 309.9387 -11763.5847 446.3718 456031.0907 -16.8732 -13.9302 SMD 3438600 -13.2008 -4.28174 -28.5456 0 0 -160.623 PRESSURE: 3438600 -11132.4 312.356 -86.5029 312.356 -12249.9 316.953 -85.4537 287.833 -12661.3 GPRESSURE: 3438600 670.452 213.215 -44.9891 341.278 -14.6726 310.079 102.758 275.497 -967.287 PRESSAVG: 3438600 717.012 120.789 51.7292 120.789 329.418 221.744 52.0896 189.949 -1009.84 GPRESSAVG: 3438600 729.831 128.099 59.7372 130.847 317.624 229.88 65.3351 186.887 -1016.42 ENERGY: 3438600 6387.5878 12227.0509 4983.4743 260.1060 -113391.5294 1286.9670 2.3099 0.0000 35384.1907 -52859.8426 310.0143 -88244.0334 -52673.3682 309.5478 -12014.5206 -103.8358 456069.5860 12.1978 10.3451 SMD 3438700 -13.0749 -4.43147 -28.78 0 0 -79.5544 PRESSURE: 3438700 -11188.7 215.172 -236.949 215.172 -12109.5 -31.2461 -232.088 -49.7626 -12972 GPRESSURE: 3438700 686.023 72.5521 -34.3549 5.99812 38.321 -64.8821 53.7237 -18.8043 -1070.05 PRESSAVG: 3438700 670.971 118.462 44.4445 118.462 289.322 76.591 46.7615 53.6671 -1012.38 GPRESSAVG: 3438700 669.527 107.552 38.796 127.826 300.84 72.5494 44.9807 53.8566 -1016.52 ENERGY: 3438700 6459.2370 12188.7157 5020.8966 214.7873 -113276.0857 1276.0763 1.2926 0.0000 35275.9452 -52839.1350 309.0659 -88115.0802 -52651.6183 310.1810 -12090.0761 -115.2355 457779.9951 -17.3640 -15.3842 SMD 3438800 -12.7849 -4.77228 -29.0817 0 -0 24.9155 PRESSURE: 3438800 -11092.9 -110.744 -290.914 -110.744 -11956 -81.6352 -284.012 -97.4482 -12759.1 GPRESSURE: 3438800 944.034 -49.8758 -204.159 11.6439 381.696 -47.1467 -289.137 112.891 -854.096 PRESSAVG: 3438800 726.806 62.6084 9.74839 62.6084 244.249 32.4641 15.7641 13.9713 -975.76 GPRESSAVG: 3438800 730.696 65.85 13.5393 50.3123 247.552 33.8162 0.128869 11.4281 -967.733 ENERGY: 3438800 6347.8225 12247.4730 5008.7006 249.7605 -113330.2892 1212.9183 1.6294 0.0000 35431.9806 -52830.0043 310.4330 -88261.9849 -52644.8006 309.9001 -11936.0134 157.2115 457454.7529 -1.5682 3.5049 SMD 3438900 -12.2457 -4.64152 -29.2054 0 -0 67.5249 PRESSURE: 3438900 -11351.4 -330.318 83.3789 -330.318 -12301.2 184.093 85.975 169.928 -12814.5 GPRESSURE: 3438900 880.056 -276.383 -95.5518 -217.671 317.645 209.205 140.174 375.905 -915.481 PRESSAVG: 3438900 748.812 -15.3885 -34.7427 -15.3885 300.364 101.578 -29.2748 87.6252 -990.52 GPRESSAVG: 3438900 741.118 -11.2111 -33.6426 -5.3043 297.923 92.6 -26.7827 90.5135 -992.026 ENERGY: 3438900 6368.5094 12390.4180 5070.5272 239.4383 -113488.9803 1393.5972 1.2685 0.0000 35106.5520 -52918.6699 307.5818 -88025.2219 -52729.3340 309.8118 -12155.7114 94.0733 457341.4741 19.5519 15.6718 SMD 3439000 -11.6005 -5.05596 -29.4917 0 -0 166.655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3439000 -11589.1 117.318 -21.587 117.318 -12387.5 -32.6661 -16.9263 -33.9141 -12933.6 GPRESSURE: 3439000 770.243 43.1477 -135.813 -225.116 219.203 87.3579 12.7396 -75.2245 -856.567 PRESSAVG: 3439000 707.992 40.9416 -14.8842 40.9416 272.902 27.6709 -13.609 18.4126 -985.819 GPRESSAVG: 3439000 711.55 39.9796 -16.3692 28.4443 267.291 39.6994 -17.8901 16.0823 -989.691 TIMING: 3439000 CPU: 50025.6, 0.0229347/step Wall: 50025.6, 0.0229347/step, 24.3363 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3439000 6338.4479 12330.2512 5027.6631 253.0234 -113609.2780 1542.9298 0.7337 0.0000 35145.5991 -52970.6299 307.9239 -88116.2290 -52786.1308 309.2135 -12303.4034 44.2931 456758.2503 -1.6420 -3.6168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3439000 WRITING COORDINATES TO DCD FILE AT STEP 3439000 WRITING COORDINATES TO RESTART FILE AT STEP 3439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3439000 FINISHED WRITING RESTART VELOCITIES SMD 3439100 -10.8816 -5.10399 -29.1872 0 -0 60.5334 PRESSURE: 3439100 -10972.6 487.422 -79.8807 487.422 -11877.6 219.467 -73.3454 222.624 -13120.2 GPRESSURE: 3439100 888.669 168.632 -9.16331 240.827 721.679 -23.4155 -170.518 134.07 -817.954 PRESSAVG: 3439100 814.387 6.72727 -2.91863 6.72727 359.601 119.888 4.54539 120.207 -1079.25 GPRESSAVG: 3439100 812.293 1.78828 -11.8377 5.60626 356.744 112.084 10.7255 120.247 -1066.19 ENERGY: 3439100 6346.0675 12178.6083 5008.9262 259.0654 -113970.4101 1621.2145 0.8654 0.0000 35474.4717 -53081.1912 310.8053 -88555.6628 -52896.3753 309.4668 -11990.1369 264.1312 456313.4970 31.5777 34.2812 SMD 3439200 -11.0528 -5.71851 -29.2054 0 -0 66.4966 PRESSURE: 3439200 -10859.3 489.304 124.909 489.304 -11037.5 165.913 132.848 166.357 -12648.6 GPRESSURE: 3439200 1118.97 70.7877 -21.7133 -1.46103 1081.73 180.226 78.7977 127.301 -577.574 PRESSAVG: 3439200 719.727 97.656 -25.2909 97.656 344.639 267.009 -17.6151 268.944 -1077.78 GPRESSAVG: 3439200 729.239 92.9798 -18.4694 97.5033 345.526 261.508 -24.3879 262.127 -1087.23 ENERGY: 3439200 6313.3338 12281.6681 5045.8962 245.9384 -113862.0913 1630.5342 1.4056 0.0000 35295.6911 -53047.6240 309.2389 -88343.3151 -52864.2217 309.3994 -11515.1589 541.0407 455344.1773 -4.4727 -4.1535 LDB: ============= START OF LOAD BALANCING ============== 50037.8 LDB: ============== END OF LOAD BALANCING =============== 50037.8 SMD 3439300 -10.9099 -5.97219 -28.7837 0 0 -80.3685 PRESSURE: 3439300 -11261.1 314.269 -8.98274 314.269 -11806.4 16.8838 -1.80089 4.62925 -13020.5 GPRESSURE: 3439300 929.86 82.617 -3.79052 122.292 446.953 269.806 -23.1136 109.18 -1038.15 PRESSAVG: 3439300 637.827 76.8557 86.1064 76.8557 360.717 178.262 95.3674 171.483 -1059.16 GPRESSAVG: 3439300 640.466 80.7981 90.3771 71.7856 362.436 197.071 100.724 177.079 -1064.23 ENERGY: 3439300 6390.6525 12279.7668 4964.1836 273.8649 -113703.6555 1304.5361 1.1322 0.0000 35424.1954 -53065.3240 310.3648 -88489.5194 -52878.0138 310.0155 -12029.3553 112.8862 455455.7120 -20.2061 -20.4416 LDB: ============= START OF LOAD BALANCING ============== 50040.1 LDB: TIME 50040.1 LOAD: AVG 1.51206 MAX 1.5426 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22898 LDB: TIME 50040.1 LOAD: AVG 1.51206 MAX 1.5426 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22898 LDB: ============== END OF LOAD BALANCING =============== 50040.1 SMD 3439400 -10.5199 -5.97164 -28.0084 0 0 -350.02 PRESSURE: 3439400 -12421.2 -52.9589 245.104 -52.9589 -12406.2 128.826 256.155 103.29 -13513 GPRESSURE: 3439400 -36.5414 -29.4093 214.108 -126.006 -375.928 108.826 99.3196 141.863 -1555.98 PRESSAVG: 3439400 621.136 44.4561 96.2437 44.4561 293.272 124.67 104.167 107.405 -1000.62 GPRESSAVG: 3439400 622.179 57.5256 96.9701 57.8687 295.447 112.531 101.694 114.143 -996.053 ENERGY: 3439400 6443.8800 12195.8234 5016.2249 281.0042 -113161.4621 904.6427 2.0311 0.0000 35184.9201 -53132.9358 308.2684 -88317.8558 -52943.7791 309.1684 -12780.1451 -656.1494 457175.1042 -28.7369 -26.1421 SMD 3439500 -11.2745 -6.16717 -28.1735 0 0 -293.011 PRESSURE: 3439500 -11901.3 277.79 302.177 277.79 -11281.7 33.2795 321.554 12.0425 -12961.7 GPRESSURE: 3439500 678.556 132.55 234.889 212.482 789.65 -88.185 311.964 28.1868 -961.137 PRESSAVG: 3439500 644.698 16.3115 -2.7613 16.3115 428.979 156.527 10.4955 132.114 -1055.11 GPRESSAVG: 3439500 648.295 4.23401 -6.06487 12.2946 423.405 163.885 8.74438 120.93 -1055.29 ENERGY: 3439500 6405.9168 12273.2319 4975.9409 241.3267 -113659.0970 1381.8947 2.7187 0.0000 35113.7593 -53264.3082 307.6449 -88378.0674 -53077.4332 308.1303 -12048.2352 169.0227 455750.5486 6.1887 5.4694 SMD 3439600 -11.3241 -6.13942 -28.3946 0 0 -216.555 PRESSURE: 3439600 -12021.3 -242.601 -18.7383 -242.601 -12680.6 462.739 -4.98757 453.649 -13301.3 GPRESSURE: 3439600 465.476 -33.0477 -53.8179 61.9756 -279.249 496.585 49.5434 348.978 -1145.42 PRESSAVG: 3439600 570.949 70.2373 47.7425 70.2373 354.659 130.882 63.0033 117.44 -945.892 GPRESSAVG: 3439600 569.97 69.0053 39.161 73.7083 359.853 124.645 70.9128 123.972 -938.322 ENERGY: 3439600 6433.6242 12234.4020 5020.8807 257.3776 -113223.4343 1103.1452 1.6652 0.0000 34889.7250 -53282.6144 305.6821 -88172.3394 -53096.4093 308.3106 -12667.7459 -319.7314 457506.0019 -6.7613 -2.8329 SMD 3439700 -11.2582 -6.04309 -28.3766 0 0 -223.158 PRESSURE: 3439700 -12160.8 -257.178 -9.82075 -257.178 -11938.3 426.264 1.93079 408.631 -12798.5 GPRESSURE: 3439700 498.335 -9.3423 -54.6252 73.3739 460.576 272.061 15.5864 430.317 -819.418 PRESSAVG: 3439700 551.512 15.9785 95.3116 15.9785 404.445 106.674 110.406 93.5178 -870.788 GPRESSAVG: 3439700 546.469 26.949 107.689 20.3858 404.703 101.005 105.203 94.2978 -877.498 ENERGY: 3439700 6346.8389 12213.2556 4965.9639 242.6799 -113684.7041 1425.5262 2.4800 0.0000 35170.8158 -53317.1438 308.1448 -88487.9596 -53127.6961 308.0379 -12299.2315 46.4981 455849.8199 28.3897 24.5577 SMD 3439800 -10.9435 -6.05302 -28.4326 0 0 -204.054 PRESSURE: 3439800 -11847.5 -195.035 -169.339 -195.035 -12184.1 -66.4449 -161.062 -87.8322 -13280.8 GPRESSURE: 3439800 564.733 -137.19 -125.235 -94.0433 68.7861 58.249 -59.9406 20.074 -1292.23 PRESSAVG: 3439800 581.128 120.52 -18.1977 120.52 407.915 111.255 -10.9747 92.3391 -958.871 GPRESSAVG: 3439800 572.517 111.105 -17.6824 110.846 404.188 118.73 4.74448 91.6483 -954.547 ENERGY: 3439800 6410.8188 12347.1530 4953.5253 247.4604 -113553.2654 1220.6823 2.3905 0.0000 35092.7379 -53278.4971 307.4607 -88371.2350 -53097.7726 309.0170 -12437.4587 -219.5692 456464.1415 10.0572 7.3860 SMD 3439900 -10.526 -5.88243 -28.5983 0 0 -146.832 PRESSURE: 3439900 -11214.6 -74.8457 -237.739 -74.8457 -12162.3 115.828 -229.38 108.011 -13309.4 GPRESSURE: 3439900 1175.67 -1.00703 -245.68 -8.28808 92.2075 78.8749 -143.024 -37.6236 -939.806 PRESSAVG: 3439900 585.3 60.4498 63.7244 60.4498 373.63 163.976 70.4027 150.497 -994.181 GPRESSAVG: 3439900 594.586 58.484 65.2385 63.9104 371.359 156.409 64.3308 139.34 -990.77 ENERGY: 3439900 6386.2650 12218.5410 5027.6376 251.7878 -113561.5632 1354.4805 1.8951 0.0000 35103.7061 -53217.2502 307.5568 -88320.9562 -53031.6608 308.5527 -12228.7481 109.3576 455369.1121 -11.7506 -8.2750 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3440000 -10.9676 -5.93409 -28.867 0 0 -53.8317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3440000 -11223.7 -106.175 -426.219 -106.175 -11920.1 210.668 -420.334 203.961 -12318.8 GPRESSURE: 3440000 957.129 -90.5086 -294.496 30.9898 587.376 58.0679 -187.485 119.802 -67.3088 PRESSAVG: 3440000 735.605 -34.7157 -39.2544 -34.7157 298.09 24.2589 -30.7951 16.0512 -1084.42 GPRESSAVG: 3440000 727.661 -24.9363 -47.865 -33.0953 306.937 31.4867 -34.6657 19.318 -1090.36 TIMING: 3440000 CPU: 50048.5, 0.0229536/step Wall: 50048.5, 0.0229536/step, 24.35 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440000 6370.1338 12287.8995 5046.0608 250.8917 -113624.9784 1316.1558 2.6307 0.0000 35026.2839 -53324.9221 306.8785 -88351.2060 -53137.6839 307.4982 -11820.8437 492.3986 455173.7850 -16.9081 -18.5870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3440000 WRITING COORDINATES TO DCD FILE AT STEP 3440000 WRITING COORDINATES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART VELOCITIES SMD 3440100 -11.4548 -6.16868 -28.645 0 0 -131.328 PRESSURE: 3440100 -11836 -412.604 -112.315 -412.604 -11653.3 269.757 -108.561 247.871 -12676.9 GPRESSURE: 3440100 654.318 -189.69 -32.8517 -111.708 522.143 27.7323 -172.015 166.78 -591.525 PRESSAVG: 3440100 604.924 -51.0034 -17.6233 -51.0034 361.234 89.7265 -13.537 75.0049 -1029.58 GPRESSAVG: 3440100 604.258 -59.094 -17.4033 -49.4343 358.783 86.0463 -11.4996 80.4757 -1034.13 ENERGY: 3440100 6437.0044 12141.3543 4958.5165 240.8317 -113655.8630 1470.5175 1.9794 0.0000 35160.3662 -53245.2929 308.0533 -88405.6592 -53061.0674 308.1789 -12055.4037 194.9784 455570.2201 -21.1403 -23.6950 SMD 3440200 -11.2421 -6.11984 -28.0518 0 0 -337.734 PRESSURE: 3440200 -11506.5 -17.2707 -1.49614 -17.2707 -11894.1 4.83768 -3.48892 -16.8218 -13059.2 GPRESSURE: 3440200 602.29 211.343 -145.627 -14.9716 81.6771 -92.5318 -72.6552 -79.6006 -1144.11 PRESSAVG: 3440200 620.43 -37.3315 45.8908 -37.3315 418.975 4.83453 48.8182 -14.2254 -932.497 GPRESSAVG: 3440200 623.282 -35.734 51.4467 -51.5787 421.811 5.07317 39.9922 -6.60504 -934.36 ENERGY: 3440200 6417.7309 12235.3862 5008.1363 233.7470 -113650.0035 1402.5128 2.1217 0.0000 35123.1109 -53227.2576 307.7269 -88350.3685 -53048.8039 308.2977 -12153.2635 -153.3822 456718.8448 35.6361 36.9111 SMD 3440300 -10.8727 -6.11064 -28.0144 0 0 -351.06 PRESSURE: 3440300 -11550.3 182.547 82.9134 182.547 -11646.3 171.226 84.8283 140.281 -12927.2 GPRESSURE: 3440300 706.086 -20.2608 -19.6884 25.9377 302.842 52.2152 59.4122 145.042 -1103.27 PRESSAVG: 3440300 590.753 42.6224 4.31861 42.6224 354.466 43.0991 5.00589 17.541 -986.287 GPRESSAVG: 3440300 594.677 53.269 0.417482 45.8408 347.397 47.9227 9.79197 5.64546 -981.912 ENERGY: 3440300 6381.0781 12316.4718 4941.4735 245.6961 -113479.6817 1285.6571 2.8575 0.0000 35050.2377 -53256.2100 307.0884 -88306.4476 -53068.0212 307.5218 -12041.2682 -31.4476 455872.2124 -13.6892 -13.2791 SMD 3440400 -11.1038 -6.43682 -28.3932 0 0 -219.839 PRESSURE: 3440400 -11089.3 116.181 393.938 116.181 -11444.7 235.334 385.71 200.559 -12147.7 GPRESSURE: 3440400 990.83 -62.9018 205.926 -2.87082 964.19 155.837 6.81786 -61.3376 -400.6 PRESSAVG: 3440400 649.543 19.207 65.3467 19.207 443.914 29.2341 61.6663 -3.7434 -1134.8 GPRESSAVG: 3440400 647.128 11.6725 52.8819 20.97 449.19 22.9956 63.9176 -3.77062 -1132.13 ENERGY: 3440400 6283.8591 12276.0032 5014.5467 246.1376 -113565.2664 1449.3943 3.8439 0.0000 35047.9288 -53243.5528 307.0682 -88291.4816 -53052.8236 307.5206 -11560.5701 518.1400 454846.5154 -13.7800 -11.9380 SMD 3440500 -11.4614 -5.87359 -28.6422 0 0 -133.683 PRESSURE: 3440500 -11460.5 19.9109 -132.511 19.9109 -11553.6 2.8975 -139.151 -18.1945 -12675.7 GPRESSURE: 3440500 702.863 133.13 -166.343 124.494 494.006 141.26 -265.383 87.0078 -896.037 PRESSAVG: 3440500 691.495 81.3064 -81.9826 81.3064 377.568 120.291 -88.8904 94.7724 -1087.4 GPRESSAVG: 3440500 695.011 82.1846 -62.1225 87.0002 380.208 127.289 -94.7127 93.3181 -1082.3 ENERGY: 3440500 6430.5421 12156.9410 5049.3342 262.3356 -113350.9148 1235.9715 2.0466 0.0000 35003.0809 -53210.6629 306.6752 -88213.7439 -53031.1158 308.1164 -11896.6131 100.2772 456606.3292 -6.1107 -2.3606 SMD 3440600 -11.8957 -5.87728 -28.6835 0 0 -119.674 PRESSURE: 3440600 -11634.8 62.0726 159.433 62.0726 -12244.9 71.9181 149.913 47.5057 -13334.4 GPRESSURE: 3440600 897.79 131.999 117.474 174.355 162.072 203.25 -135.208 154.399 -1312.94 PRESSAVG: 3440600 630.507 30.0784 22.4736 30.0784 397.333 68.8536 15.4876 47.4211 -1092.91 GPRESSAVG: 3440600 635.514 33.4346 19.5683 30.7706 393.446 68.385 18.0664 50.9036 -1087.88 ENERGY: 3440600 6360.7979 12273.2098 5001.5707 261.7075 -113621.1651 1265.1704 3.2438 0.0000 35303.5491 -53151.9162 309.3077 -88455.4652 -52962.5349 308.9098 -12404.6952 -84.3594 456146.5323 -21.6883 -19.6400 SMD 3440700 -11.1373 -5.9267 -28.4164 0 0 -212.829 PRESSURE: 3440700 -12182.8 233.732 341.913 233.732 -11962.2 48.855 331.161 23.2719 -12711.6 GPRESSURE: 3440700 730.948 17.3588 152.562 84.7369 551.937 69.4336 157.914 226.625 -536.668 PRESSAVG: 3440700 704.288 91.5469 84.8261 91.5469 366.854 -63.4756 74.0062 -90.8707 -1030.75 GPRESSAVG: 3440700 704.828 79.453 80.3497 88.695 365.896 -63.1493 72.6994 -75.7195 -1040.88 ENERGY: 3440700 6394.2767 12385.1329 5014.0366 236.8987 -113233.9908 1154.7273 3.4184 0.0000 34972.4039 -53073.0964 306.4065 -88045.5002 -52889.4748 309.1731 -12285.5097 248.7392 455255.4943 13.4645 9.9476 SMD 3440800 -11.2728 -6.39349 -28.6769 0 0 -122.678 PRESSURE: 3440800 -12796.7 -97.6478 -57.9897 -97.6478 -12183.5 -17.8958 -71.7505 -30.335 -13448.4 GPRESSURE: 3440800 236.61 0.662546 -80.3767 69.9121 275.208 -32.4099 -140.177 99.4552 -1304.72 PRESSAVG: 3440800 678.762 42.0617 58.9103 42.0617 401.492 -3.0541 46.3463 -25.5828 -1000.97 GPRESSAVG: 3440800 666.203 50.0656 61.1538 36.7208 407.174 -1.24516 51.8767 -43.8448 -1005.26 ENERGY: 3440800 6486.5763 12270.5090 5003.3504 249.3169 -113745.6123 1320.5298 3.6873 0.0000 35425.0421 -52986.6005 310.3722 -88411.6426 -52799.6335 309.1163 -12809.5006 -264.3019 455133.8969 26.4293 22.7046 SMD 3440900 -11.6621 -6.09364 -28.7634 0 0 -92.9715 PRESSURE: 3440900 -11581.7 -77.7656 35.289 -77.7656 -11502.1 139.255 25.3537 126.772 -12417.2 GPRESSURE: 3440900 1054.53 -88.3344 61.4491 41.4357 770.284 159.744 76.0265 340.033 -543.135 PRESSAVG: 3440900 646.405 4.1895 93.7539 4.1895 361.95 129.572 81.9506 116.407 -979.955 GPRESSAVG: 3440900 650.591 0.818661 98.1557 9.25213 354.148 127.528 75.4543 121.315 -980.96 ENERGY: 3440900 6425.9025 12309.1990 5011.2669 227.4095 -113288.5203 1264.9988 3.2529 0.0000 35026.0197 -53020.4710 306.8762 -88046.4907 -52841.9805 309.4683 -11833.6371 427.2253 455471.5879 9.4667 7.9264 SMD 3441000 -11.5302 -5.56903 -28.593 0 0 -152.506 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3441000 -11932.4 -303.887 98.2368 -303.887 -12186.9 35.4379 85.3223 20.3853 -13329.3 GPRESSURE: 3441000 178.589 -70.2797 3.30795 -16.9444 14.6852 25.8491 -38.4937 -5.13422 -1363.2 PRESSAVG: 3441000 698.495 29.5195 57.8605 29.5195 404.785 49.456 45.7209 36.6312 -1124.66 GPRESSAVG: 3441000 693.387 25.414 52.7997 30.3464 399.884 45.2497 46.0866 41.4502 -1113.84 TIMING: 3441000 CPU: 50071.5, 0.0230046/step Wall: 50071.5, 0.0230046/step, 24.3977 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3441000 6246.7090 12314.5988 5048.0027 255.0036 -113485.8365 1207.4493 3.4719 0.0000 35459.6589 -52950.9423 310.6755 -88410.6012 -52761.9043 308.8335 -12482.8592 -389.9754 454514.1247 -7.1276 -6.8568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3441000 WRITING COORDINATES TO DCD FILE AT STEP 3441000 WRITING COORDINATES TO RESTART FILE AT STEP 3441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3441000 FINISHED WRITING RESTART VELOCITIES SMD 3441100 -11.3828 -5.94031 -28.5686 0 0 -161.313 PRESSURE: 3441100 -11761.1 216.62 -341.846 216.62 -12034.6 119.098 -353.125 104.509 -12652.6 GPRESSURE: 3441100 369.356 210.049 -129.578 241.967 139.897 188.333 108.031 180.498 -880.685 PRESSAVG: 3441100 702.304 132.782 -34.7471 132.782 391.739 168.348 -49.412 150.226 -1036.37 GPRESSAVG: 3441100 707.494 142.192 -32.9091 130.416 392.987 177.177 -48.0846 150.544 -1045.04 ENERGY: 3441100 6337.0272 12271.9097 5013.1800 239.0600 -113418.7193 1138.7001 2.3414 0.0000 35435.3773 -52981.1236 310.4627 -88416.5009 -52789.1888 309.9344 -12149.4554 -123.8107 455430.1360 19.2230 18.4821 SMD 3441200 -10.2948 -6.27479 -28.4872 0 0 -189.961 PRESSURE: 3441200 -11335.8 -119.127 251.811 -119.127 -12016.7 314.349 240.509 292.046 -12897 GPRESSURE: 3441200 926.378 -19.2105 247.679 -138.441 313.438 32.9134 233.963 234.126 -728.419 PRESSAVG: 3441200 568.988 75.6692 -56.4409 75.6692 426.122 117.101 -65.8891 100.829 -970.352 GPRESSAVG: 3441200 576.998 58.5692 -54.2449 78.8262 434.544 110.248 -62.4324 96.1186 -967.347 ENERGY: 3441200 6330.8059 12241.1556 5023.6489 236.9230 -113699.5669 1449.0239 1.8428 0.0000 35407.7986 -53008.3681 310.2211 -88416.1667 -52818.9992 309.7822 -12083.1862 170.4655 456173.4073 8.2524 14.7317 SMD 3441300 -10.7686 -6.01552 -28.4301 0 0 -210.149 PRESSURE: 3441300 -11351.6 -194.576 -156.65 -194.576 -12318.4 -235.217 -166.226 -262.682 -12901.5 GPRESSURE: 3441300 645.709 -294.734 -95.4286 -79.1787 15.3511 110.615 -113.718 -20.777 -990.438 PRESSAVG: 3441300 747.03 55.5226 -21.9973 55.5226 391.754 -64.5982 -33.025 -89.3992 -1154 GPRESSAVG: 3441300 742.654 62.9218 -13.3624 59.5908 389.27 -76.8566 -38.764 -85.2736 -1154.47 ENERGY: 3441300 6325.7703 12163.4272 5012.7148 263.1590 -113185.9996 1141.3843 2.2691 0.0000 35198.7233 -53078.5516 308.3893 -88277.2749 -52892.8141 308.7166 -12190.5157 -109.7928 457011.6779 -5.0707 -7.5166 SMD 3441400 -11.0063 -5.89065 -28.7249 0 0 -108.083 PRESSURE: 3441400 -11936.3 -107.307 -184.739 -107.307 -12166.6 -467.55 -196.457 -485.577 -13591 GPRESSURE: 3441400 528.926 -60.9123 -147.334 -177.942 179.188 -234.463 -1.68002 -494.215 -1304.72 PRESSAVG: 3441400 668.612 -37.7006 -22.1104 -37.7006 420.889 -91.6649 -34.468 -118.655 -1102.49 GPRESSAVG: 3441400 676.329 -29.1194 -35.1126 -37.0903 412.156 -83.9843 -33.5732 -130.965 -1100.14 ENERGY: 3441400 6416.0367 12159.9266 5016.8325 245.3595 -113466.7101 1187.2628 2.4042 0.0000 35221.2414 -53217.6464 308.5866 -88438.8878 -53027.8562 308.7245 -12564.6475 -198.8703 455745.2574 -4.3288 -3.8860 SMD 3441500 -11.2088 -5.52258 -29.064 0 -0 9.39634 PRESSURE: 3441500 -11254.9 -88.3722 2.27679 -88.3722 -12270.9 -278.611 -7.83146 -287.06 -13205 GPRESSURE: 3441500 892.203 -39.5852 162.575 -116.295 -15.6107 -184.967 103.653 -129.821 -904.136 PRESSAVG: 3441500 814.058 0.622736 -92.985 0.622736 431.473 -55.7603 -105.985 -68.5996 -1185.84 GPRESSAVG: 3441500 802.565 5.31001 -90.6779 -5.66849 427.491 -45.4351 -97.9419 -68.0241 -1180.47 ENERGY: 3441500 6407.3048 12210.1971 5043.5563 238.7762 -113296.9545 1101.7764 2.7832 0.0000 35163.9566 -53128.6040 308.0847 -88292.5606 -52943.5308 309.1829 -12243.5987 -9.1810 455471.0776 19.8959 16.5277 SMD 3441600 -11.9886 -5.65718 -28.6445 0 0 -136.689 PRESSURE: 3441600 -11129.5 485.639 -271.847 485.639 -11575 62.4595 -275.637 57.1555 -13209.5 GPRESSURE: 3441600 823.214 430.549 -153.925 538.476 745.738 71.3908 -334.127 -4.38996 -982.123 PRESSAVG: 3441600 750.836 76.9455 -151.738 76.9455 325.322 -45.0808 -159.691 -52.6044 -1152.85 GPRESSAVG: 3441600 745.123 53.3206 -157.224 78.1965 332.359 -44.3442 -160.555 -42.9071 -1154.48 ENERGY: 3441600 6364.7392 12253.7843 4985.0875 239.8107 -113285.7990 1084.9374 2.7641 0.0000 35183.3738 -53171.3019 308.2548 -88354.6757 -52987.0086 309.1218 -11971.3077 195.6096 455416.4873 -25.5647 -25.6653 SMD 3441700 -11.7486 -5.592 -28.6648 0 0 -130.005 PRESSURE: 3441700 -11481.8 240.286 -150.727 240.286 -11405.8 -331.075 -150.699 -344.835 -13738 GPRESSURE: 3441700 677.371 507.181 -34.4821 167.125 491.48 -277.752 -116.999 -134.643 -1559.65 PRESSAVG: 3441700 746.572 193.382 -51.0456 193.382 492.373 -136.218 -53.3146 -143.606 -1208.35 GPRESSAVG: 3441700 758.474 210.445 -51.7517 197.306 486.871 -141.471 -62.7558 -139.381 -1206.35 ENERGY: 3441700 6289.7576 12267.8149 4975.0982 245.7386 -113127.4710 992.8904 2.1967 0.0000 35208.9527 -53145.0219 308.4789 -88353.9746 -52956.7254 309.0699 -12208.5412 -130.2677 456119.4682 10.1993 12.9995 SMD 3441800 -11.177 -6.20061 -28.6201 0 0 -145.866 PRESSURE: 3441800 -11394.2 318.14 -279.887 318.14 -12227.2 -111.729 -280.711 -127.349 -13720.5 GPRESSURE: 3441800 682.133 67.4844 -299.33 75.8568 -15.8292 13.7325 -168.589 8.60916 -1573.92 PRESSAVG: 3441800 770.064 98.4468 -88.3194 98.4468 377.068 -40.469 -87.2792 -56.6466 -1111.35 GPRESSAVG: 3441800 768.49 99.5163 -77.7637 93.8214 390.861 -41.7253 -81.843 -62.3838 -1110.49 ENERGY: 3441800 6373.6617 12225.1928 4994.7894 262.2430 -113372.3918 1223.0131 3.1833 0.0000 35166.7507 -53123.5578 308.1092 -88290.3085 -52940.8767 308.3647 -12447.3200 -302.5375 456328.5909 11.9267 16.2872 SMD 3441900 -11.143 -5.84211 -28.5158 0 0 -182.438 PRESSURE: 3441900 -10993.3 101.999 -4.87764 101.999 -11861.5 -323.919 -8.93794 -340.038 -13145.4 GPRESSURE: 3441900 1134.63 -180.82 -1.01997 103.956 788.372 -145.446 28.2643 -171.973 -777.899 PRESSAVG: 3441900 795.468 61.7625 -102.32 61.7625 404.408 -105.589 -104.405 -119.748 -1196.05 GPRESSAVG: 3441900 788.272 59.2764 -101.043 60.4741 404.673 -107.778 -103.439 -116.386 -1195.59 ENERGY: 3441900 6440.0727 12185.8993 5032.0749 258.8651 -113383.0721 1159.1255 3.3513 0.0000 35121.4667 -53182.2167 307.7124 -88303.6833 -52997.3922 308.0181 -12000.0671 381.7003 455167.0021 1.2736 -0.8803 SMD 3442000 -11.3807 -5.88843 -28.9743 0 0 -23.5271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3442000 -11293.5 14.2351 -416.89 14.2351 -12057.2 -8.18727 -420.255 -18.5464 -13811.6 GPRESSURE: 3442000 977.414 -76.9025 -187.252 -58.7148 426.81 56.5784 -210.198 86.0264 -1436.96 PRESSAVG: 3442000 759.195 -8.47321 -90.8895 -8.47321 435.501 -44.5555 -93.4326 -57.9337 -1172.92 GPRESSAVG: 3442000 771.034 -4.63479 -98.069 -5.64848 430.601 -40.1496 -89.334 -60.5746 -1182.28 TIMING: 3442000 CPU: 50094.5, 0.0229681/step Wall: 50094.5, 0.0229681/step, 24.3525 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3442000 6432.3975 12171.7334 5002.7330 248.9487 -113507.9169 1250.4685 2.1444 0.0000 35244.2181 -53155.2733 308.7879 -88399.4914 -52974.4427 309.0735 -12387.3991 -10.9136 454988.1354 7.2571 6.4506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3442000 WRITING COORDINATES TO DCD FILE AT STEP 3442000 WRITING COORDINATES TO RESTART FILE AT STEP 3442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3442000 FINISHED WRITING RESTART VELOCITIES SMD 3442100 -10.9496 -5.80836 -28.9391 0 0 -36.1011 PRESSURE: 3442100 -11254.8 83.008 -218.349 83.008 -11793.1 72.6568 -222.802 61.9356 -12756.8 GPRESSURE: 3442100 928.717 244.611 -43.3155 -108.017 423.653 110.535 -75.4894 179.379 -822.742 PRESSAVG: 3442100 862.251 81.6474 -66.3065 81.6474 343.94 41.5493 -69.6358 33.1849 -1242.41 GPRESSAVG: 3442100 855.648 74.6675 -57.4801 80.6046 336.311 35.1148 -77.4384 22.634 -1239.56 ENERGY: 3442100 6294.3664 12198.0733 5042.7199 244.1171 -113508.2255 1302.6706 1.6256 0.0000 35203.9308 -53220.7218 308.4349 -88424.6526 -53029.9103 308.7054 -11934.9103 176.5426 455680.7610 -12.0735 -15.8661 SMD 3442200 -10.5039 -6.08611 -28.6102 0 0 -150.717 PRESSURE: 3442200 -10968.7 -191.615 -278.582 -191.615 -12365.7 -42.358 -276.295 -55.4677 -13603.7 GPRESSURE: 3442200 893.778 29.6965 -270.331 -53.1167 71.0331 -122.545 -85.8833 154.976 -1491.28 PRESSAVG: 3442200 877.198 31.6347 26.3842 31.6347 338.632 74.2568 26.8898 59.8012 -1144.58 GPRESSAVG: 3442200 873.538 39.188 19.7285 33.517 343.955 86.0655 27.8753 61.5556 -1143.8 ENERGY: 3442200 6436.3794 12244.5687 5012.5513 220.8829 -113484.1944 1175.4257 2.2260 0.0000 35211.5915 -53180.5689 308.5021 -88392.1604 -52995.8550 308.6694 -12312.7054 -175.4911 455834.0785 23.7495 24.5641 SMD 3442300 -11.0035 -5.91585 -28.8613 0 0 -63.8328 PRESSURE: 3442300 -11055.7 -99.4833 -59.8166 -99.4833 -11706.3 18.0938 -59.5275 -1.59442 -13434 GPRESSURE: 3442300 1023.75 81.4526 90.5907 210.239 701.076 -64.8592 66.5117 -154.552 -1442.04 PRESSAVG: 3442300 695.422 -25.3953 48.4287 -25.3953 351.98 92.635 49.3174 76.0873 -1133.04 GPRESSAVG: 3442300 699.169 -36.9781 50.095 -15.1467 350.24 86.427 49.8826 84.1055 -1129.99 ENERGY: 3442300 6425.2636 12244.9172 5031.6173 252.8837 -113386.9892 1200.8072 2.4082 0.0000 35139.0283 -53090.0638 307.8663 -88229.0921 -52902.7118 308.4534 -12065.3627 94.2594 454765.3097 -28.5474 -26.8593 SMD 3442400 -11.6802 -5.99234 -29.0668 0 -0 7.21322 PRESSURE: 3442400 -11556.8 -335.812 99.1341 -335.812 -11690 311.753 99.8171 297.045 -13085.3 GPRESSURE: 3442400 1012.03 -96.8879 35.2635 -111.394 837.021 133.751 108.096 44.633 -728.176 PRESSAVG: 3442400 854.943 -27.1338 77.3153 -27.1338 421.972 25.0114 78.2437 8.81396 -1235.13 GPRESSAVG: 3442400 860.945 -15.0331 78.3265 -33.9705 418.954 23.4764 76.6939 2.20907 -1232.63 ENERGY: 3442400 6379.6599 12149.7845 4997.1862 230.9063 -113766.1848 1508.4611 3.0868 0.0000 35416.5556 -53080.5445 310.2978 -88497.1001 -52887.3272 308.9513 -12110.7038 373.6242 454164.0190 13.9289 15.7569 SMD 3442500 -11.7289 -5.51157 -28.7752 0 0 -94.4393 PRESSURE: 3442500 -11393.1 56.1565 172.477 56.1565 -11838.3 194.189 167.83 174.477 -14146.5 GPRESSURE: 3442500 955.777 -76.2223 56.5748 144.06 418.261 7.66353 6.89006 51.1491 -1775.64 PRESSAVG: 3442500 852.815 -31.0523 84.913 -31.0523 388.481 60.4676 84.0009 42.8815 -1191.31 GPRESSAVG: 3442500 847.895 -40.2547 84.8343 -38.7296 396.869 59.7368 77.3607 47.2665 -1198.48 ENERGY: 3442500 6412.7734 12273.9889 5016.5070 237.8369 -113307.9988 1134.6153 3.2326 0.0000 35119.1640 -53109.8807 307.6923 -88229.0447 -52921.6846 309.3290 -12459.3012 -133.8680 456000.0095 16.6604 15.4274 SMD 3442600 -11.7498 -5.63589 -29.1283 0 -0 27.9017 PRESSURE: 3442600 -11483.6 -228.81 185.864 -228.81 -11719.2 117.34 169.66 101.351 -14096.7 GPRESSURE: 3442600 814.072 -323.95 -37.5258 -158.301 604.405 92.9427 149.622 322.229 -1835.81 PRESSAVG: 3442600 835.249 -70.3687 113.191 -70.3687 546.985 15.2857 101.865 -4.07176 -1338.41 GPRESSAVG: 3442600 832.125 -71.2772 109.726 -74.8343 539.174 19.9138 104.034 2.63977 -1331.3 ENERGY: 3442600 6348.2103 12145.3667 5039.4965 259.5543 -113362.6375 1251.2778 3.4207 0.0000 35299.1839 -53016.1271 309.2695 -88315.3111 -52825.1781 308.9596 -12433.1612 -139.1126 455661.2527 14.6082 13.3326 SMD 3442700 -11.5774 -5.9699 -28.7585 0 0 -100.928 PRESSURE: 3442700 -11774.2 -280.411 174.439 -280.411 -11601.9 -177.426 161.856 -200.624 -13338.1 GPRESSURE: 3442700 603.086 -299.784 70.4039 -109.757 647.743 -20.8312 32.9706 -187.473 -1192.67 PRESSAVG: 3442700 900.701 -52.633 100.839 -52.633 442.132 -10.294 87.151 -30.0813 -1331.6 GPRESSAVG: 3442700 901.859 -60.0601 95.5147 -42.2499 442.53 -4.95888 94.9609 -33.6428 -1335 ENERGY: 3442700 6451.0431 12257.0757 4999.1549 249.7664 -113404.0750 1252.6220 3.4898 0.0000 35117.0780 -53073.8451 307.6740 -88190.9230 -52886.3755 309.3048 -12238.0444 19.3851 454889.4193 3.7451 3.1281 SMD 3442800 -11.1349 -6.24816 -28.3531 0 0 -242.109 PRESSURE: 3442800 -11103.1 -129.811 381.269 -129.811 -11602 -159.453 375.23 -180.776 -12853.2 GPRESSURE: 3442800 1029.17 -143.22 293.474 86.9386 887.997 46.7006 158.722 15.9245 -600.933 PRESSAVG: 3442800 767.604 -147.152 19.0022 -147.152 434.911 -95.2775 9.16342 -116.124 -1263.58 GPRESSAVG: 3442800 763.545 -132.788 31.462 -147.414 439.132 -106.211 2.7949 -125.003 -1263.36 ENERGY: 3442800 6279.1890 12228.9945 5028.7191 241.2180 -113708.7053 1521.4647 2.7014 0.0000 35329.1545 -53077.2642 309.5321 -88406.4186 -52893.1493 309.0726 -11852.7769 438.7432 454500.9479 -20.3564 -20.2279 SMD 3442900 -10.7067 -6.45122 -28.267 0 0 -272.344 PRESSURE: 3442900 -11339.1 -172.211 108.533 -172.211 -12345.3 21.0022 102.198 11.1605 -13396.1 GPRESSURE: 3442900 828.824 -90.9388 201.605 -72.4511 242.107 160.841 159.133 174.455 -1230.2 PRESSAVG: 3442900 762.979 -62.1657 76.1246 -62.1657 435.845 3.4233 71.1207 -13.6591 -1111.83 GPRESSAVG: 3442900 764.99 -68.8595 71.3611 -52.893 438.82 12.0513 74.408 -3.26419 -1116.56 ENERGY: 3442900 6377.2987 12212.9303 5039.8471 256.0833 -113567.0401 1438.1782 2.4393 0.0000 35139.7969 -53100.4662 307.8730 -88240.2631 -52918.8088 309.6120 -12360.1696 -53.0883 455503.0460 28.9980 29.0832 SMD 3443000 -10.8056 -6.44809 -28.5994 0 0 -157.22 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3443000 -10769.4 -140.859 -12.1617 -140.859 -11466.7 -109.898 -18.66 -123.286 -13218.4 GPRESSURE: 3443000 1290.81 -144.189 6.61217 -225.102 884.721 -29.2389 153.387 -60.0496 -1000.1 PRESSAVG: 3443000 633.068 -28.8365 29.0726 -28.8365 363.882 -24.4268 22.7184 -36.1381 -1142.2 GPRESSAVG: 3443000 633.453 -19.6193 32.0746 -41.3173 363.677 -24.3933 28.5876 -31.1375 -1149.69 TIMING: 3443000 CPU: 50117.4, 0.0229571/step Wall: 50117.4, 0.0229571/step, 24.3345 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3443000 6301.8319 12160.1426 5021.1792 250.5170 -113356.5936 1264.0889 2.8618 0.0000 35218.4398 -53137.5323 308.5621 -88355.9721 -52957.4138 308.8293 -11818.1551 391.8080 455377.5405 -48.4157 -50.8541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3443000 WRITING COORDINATES TO DCD FILE AT STEP 3443000 WRITING COORDINATES TO RESTART FILE AT STEP 3443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3443000 FINISHED WRITING RESTART VELOCITIES SMD 3443100 -11.0267 -6.17992 -28.7904 0 0 -91.2231 PRESSURE: 3443100 -11231.2 31.6251 182.801 31.6251 -12367.8 1.06441 175.995 -15.5024 -13013.5 GPRESSURE: 3443100 765.501 -23.28 258.213 62.0937 97.6749 30.2279 236.868 12.4379 -1060.33 PRESSAVG: 3443100 786.456 -78.0083 17.9517 -78.0083 303.409 52.6059 12.0484 40.3405 -1114.51 GPRESSAVG: 3443100 784.323 -91.5205 9.94199 -85.6966 302.259 49.3222 10.7374 26.5295 -1103.67 ENERGY: 3443100 6452.3039 12297.9187 5036.7245 245.1852 -113686.0629 1362.1835 3.2546 0.0000 35162.7074 -53125.7851 308.0738 -88288.4924 -52938.1337 309.0797 -12204.1600 -65.7164 455717.3479 -8.2149 -5.6961 SMD 3443200 -11.1779 -6.50492 -28.6361 0 0 -145.176 PRESSURE: 3443200 -11336.4 -153.841 142.297 -153.841 -11691.1 307.852 137.091 286.41 -12983.5 GPRESSURE: 3443200 742.355 86.6432 206.875 -208.792 635.883 284.742 135.103 201.161 -990.437 PRESSAVG: 3443200 803.047 -63.8471 83.7107 -63.8471 378.199 -13.8492 77.7521 -33.6082 -1192.78 GPRESSAVG: 3443200 809.451 -55.6836 80.527 -50.9819 377.975 -6.82874 69.7654 -35.3981 -1193.71 ENERGY: 3443200 6445.8581 12137.3685 5095.4005 248.9072 -113402.7054 1270.2815 1.9744 0.0000 35165.9261 -53036.9891 308.1020 -88202.9151 -52850.5316 309.6147 -12003.6650 129.2669 455886.2040 -3.8456 -2.0961 LDB: ============= START OF LOAD BALANCING ============== 50129.6 LDB: ============== END OF LOAD BALANCING =============== 50129.6 SMD 3443300 -11.1519 -6.59271 -28.6652 0 0 -135.417 PRESSURE: 3443300 -10951.1 -125.76 335.923 -125.76 -11891.4 212.799 342.38 198.585 -13463.7 GPRESSURE: 3443300 1412.14 -110.944 73.0777 36.4558 470.539 135.716 -8.61538 -13.2272 -1271.47 PRESSAVG: 3443300 785.324 17.208 79.9668 17.208 377.108 134.934 79.8496 118.211 -1208.49 GPRESSAVG: 3443300 785.712 14.9701 82.5238 9.53901 377.66 130.699 70.4508 127.314 -1215.72 ENERGY: 3443300 6430.9537 12190.6355 5011.7815 243.3653 -113512.9258 1255.0338 0.6638 0.0000 35330.9095 -53049.5828 309.5475 -88380.4923 -52866.0260 309.6339 -12102.0746 203.7381 455732.6884 -15.3516 -17.4496 LDB: ============= START OF LOAD BALANCING ============== 50131.9 LDB: TIME 50131.9 LOAD: AVG 1.50746 MAX 1.54702 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22457 LDB: TIME 50131.9 LOAD: AVG 1.50746 MAX 1.54702 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22457 LDB: ============== END OF LOAD BALANCING =============== 50131.9 SMD 3443400 -11.4001 -6.58204 -28.4977 0 0 -193.959 PRESSURE: 3443400 -11173 -217.614 8.59643 -217.614 -12162.2 14.0114 14.5156 4.71554 -14012.9 GPRESSURE: 3443400 827.42 -177.142 117.689 -80.534 -96.835 232.403 -71.1017 128.964 -1791.79 PRESSAVG: 3443400 895.813 -59.019 113.965 -59.019 339.936 85.6233 119.325 72.8303 -1191.82 GPRESSAVG: 3443400 896.306 -52.7416 126.222 -55.1442 334.394 82.9084 129.341 75.4989 -1190.73 ENERGY: 3443400 6374.5615 12235.2727 5061.6470 253.1334 -113512.0964 1249.5590 0.3893 0.0000 35294.7066 -53042.8268 309.2303 -88337.5334 -52849.8718 308.9893 -12449.3470 -353.7352 456267.0233 14.6428 13.3226 SMD 3443500 -10.9496 -6.32192 -28.169 0 0 -308.495 PRESSURE: 3443500 -11761.5 224.89 214.163 224.89 -12184.9 -179.035 216.129 -191.934 -13178.8 GPRESSURE: 3443500 371.849 323.343 150.169 266.756 -247.692 -201.843 211.556 117.959 -1463.77 PRESSAVG: 3443500 884.815 17.1327 3.59649 17.1327 375.705 0.43735 6.15125 -11.1887 -1166.39 GPRESSAVG: 3443500 884.367 16.5017 4.70701 21.0061 376.953 -3.01117 8.37273 -6.91396 -1163.04 ENERGY: 3443500 6374.8286 12214.9293 4954.6458 246.7540 -113074.9034 786.7864 0.4210 0.0000 35381.2356 -53115.3026 309.9884 -88496.5382 -52923.0534 308.6594 -12375.0847 -446.5380 457110.6803 31.3752 32.7607 SMD 3443600 -11.2973 -6.26892 -28.4694 0 0 -204.463 PRESSURE: 3443600 -11020.6 -39.3997 52.0566 -39.3997 -11563.9 -128.152 51.2495 -133.113 -13211.8 GPRESSURE: 3443600 1315.21 -43.8884 35.3441 31.9943 839.866 105.85 23.7115 55.7817 -740.543 PRESSAVG: 3443600 757.458 8.09111 32.7898 8.09111 305.036 64.7617 34.4565 54.6036 -1112.28 GPRESSAVG: 3443600 762.99 1.04647 25.5671 8.56347 308.674 74.7751 32.8367 40.518 -1110.24 ENERGY: 3443600 6423.7073 12319.0709 4974.7002 235.8846 -113708.2998 1515.3582 0.5693 0.0000 35050.6252 -53188.3840 307.0918 -88239.0092 -53000.1796 309.6615 -11932.0952 471.5099 454753.4397 -16.5943 -12.8579 SMD 3443700 -11.3266 -5.72296 -28.9605 0 0 -34.2099 PRESSURE: 3443700 -11729.7 262.965 294.641 262.965 -12501.4 21.7072 298.588 30.5674 -14136.9 GPRESSURE: 3443700 764.105 66.7336 220.257 218.91 207.226 66.7453 164.938 137.499 -1549.8 PRESSAVG: 3443700 822.196 48.0032 -63.6481 48.0032 406.039 -71.7769 -60.1623 -69.8218 -1172.95 GPRESSAVG: 3443700 820.134 44.3753 -68.2243 42.0544 409.372 -80.6761 -51.4395 -60.9082 -1170.37 ENERGY: 3443700 6519.2762 12157.1210 5018.0950 263.2958 -113451.2578 1273.3674 0.5452 0.0000 35044.3130 -53175.2442 307.0365 -88219.5572 -52992.6411 309.2357 -12789.3546 -192.8243 455877.9547 18.4281 19.7137 SMD 3443800 -11.2979 -5.72687 -28.9816 0 0 -27.2271 PRESSURE: 3443800 -11510.4 -172.776 -198.219 -172.776 -11466.3 -225.611 -198.483 -228.423 -12615.6 GPRESSURE: 3443800 824.396 -146.139 -186.577 -42.7224 784.722 -284.953 -112.489 -233.031 -343.804 PRESSAVG: 3443800 680.808 -85.2789 41.0172 -85.2789 351.306 -35.7743 42.3668 -33.1013 -1047.05 GPRESSAVG: 3443800 679.286 -77.9696 46.3011 -87.9081 352.407 -33.1449 31.0651 -35.6274 -1055.85 ENERGY: 3443800 6494.0567 12145.5560 5037.0517 250.9590 -113608.8011 1414.6047 1.3517 0.0000 35031.4469 -53233.7744 306.9237 -88265.2212 -53049.2521 308.6606 -11864.0793 421.7709 454616.1999 -4.9780 -8.0520 SMD 3443900 -10.8548 -6.1606 -28.3703 0 0 -239.932 PRESSURE: 3443900 -11236.4 -33.8145 -374.681 -33.8145 -11959.8 275.444 -367.714 275.959 -12506.1 GPRESSURE: 3443900 1059.73 -140.642 -212.348 -181.809 483.431 207.905 -191.603 147.628 -560.252 PRESSAVG: 3443900 658.585 -5.98028 -23.4422 -5.98028 329.937 63.0328 -20.2951 60.8234 -956.243 GPRESSAVG: 3443900 653.678 -6.14351 -18.9631 -6.04851 323.479 71.9519 -11.4734 59.8599 -951.741 ENERGY: 3443900 6364.1572 12224.3069 4964.0301 251.5531 -113374.7197 1349.9941 2.4231 0.0000 34959.6640 -53258.5912 306.2948 -88218.2552 -53071.0032 308.8210 -11900.7587 327.6350 454572.5235 10.7599 8.4721 SMD 3444000 -10.8426 -6.21933 -28.2579 0 0 -279.325 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3444000 -12015.2 225.82 298.512 225.82 -12431.8 110.053 306.15 98.1258 -13502.7 GPRESSURE: 3444000 377.327 58.8841 192.914 -4.28432 159.818 -66.4444 74.1157 110.944 -1455.43 PRESSAVG: 3444000 647.38 -3.05635 -3.55129 -3.05635 430.78 64.4376 4.44746 58.3038 -1115.03 GPRESSAVG: 3444000 650.009 -20.8363 -3.92175 19.362 434.137 51.7938 3.70882 55.105 -1113.46 TIMING: 3444000 CPU: 50140.3, 0.0229044/step Wall: 50140.3, 0.0229044/step, 24.2723 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3444000 6517.4847 12168.8886 4959.5010 252.8651 -113410.4347 1143.8085 2.5181 0.0000 35161.0032 -53204.3655 308.0588 -88365.3687 -53016.8293 308.8030 -12649.8924 -306.0953 455320.4601 -12.2905 -9.7730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3444000 WRITING COORDINATES TO DCD FILE AT STEP 3444000 WRITING COORDINATES TO RESTART FILE AT STEP 3444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3444000 FINISHED WRITING RESTART VELOCITIES SMD 3444100 -11.1797 -5.74511 -28.5536 0 0 -176.949 PRESSURE: 3444100 -11499.5 180.204 4.75052 180.204 -11593 -159.793 8.48072 -167.29 -12923.5 GPRESSURE: 3444100 869.637 79.8872 -66.5642 2.18009 587.943 -68.9915 80.566 -307.455 -1051.58 PRESSAVG: 3444100 740.84 60.8862 30.1269 60.8862 428.254 -132.069 34.8259 -142.398 -1144.43 GPRESSAVG: 3444100 740.407 72.6958 25.9121 38.8772 427.795 -135.657 32.8531 -136.787 -1147.04 ENERGY: 3444100 6333.3814 12197.4732 4930.4647 247.3240 -113414.4595 1397.5156 1.9562 0.0000 35008.7987 -53297.5456 306.7253 -88306.3443 -53114.4507 308.5780 -12005.3317 135.3349 455554.9918 8.2226 7.0554 SMD 3444200 -11.2568 -5.65223 -28.5694 0 0 -171.806 PRESSURE: 3444200 -11699.8 25.1343 97.1181 25.1343 -12279.5 -86.3979 99.9543 -97.0894 -13432.2 GPRESSURE: 3444200 613.733 -166.297 36.6756 -77.3979 76.8425 -23.2737 127.849 -121.866 -1488.47 PRESSAVG: 3444200 629.021 -37.3036 41.7035 -37.3036 275.699 -92.5466 46.3993 -100.345 -946.959 GPRESSAVG: 3444200 633.172 -28.7188 38.9736 -34.452 269.335 -86.7003 56.9726 -104.256 -946.533 ENERGY: 3444200 6382.1388 12123.8262 5005.6409 239.3151 -113309.1814 1065.9067 2.5056 0.0000 35232.2044 -53257.6436 308.6827 -88489.8480 -53071.5460 308.0124 -12470.4999 -265.9649 455996.8324 -14.0794 -14.6753 SMD 3444300 -11.2021 -6.01135 -28.7666 0 0 -103.665 PRESSURE: 3444300 -11013 95.6306 359.978 95.6306 -12129.8 -52.7724 363.244 -72.5708 -13046.1 GPRESSURE: 3444300 850.857 65.8117 392.092 94.9665 346.973 0.0851643 243.555 87.9089 -1101.11 PRESSAVG: 3444300 727.074 50.3213 36.7458 50.3213 391.854 -99.8849 38.9131 -114.644 -1072.9 GPRESSAVG: 3444300 715.053 47.273 48.8916 58.1393 398.886 -101.73 33.15 -106.284 -1066.78 ENERGY: 3444300 6454.1199 12145.2677 4936.7706 234.6928 -113415.8989 1217.4882 2.2103 0.0000 35233.0959 -53192.2536 308.6905 -88425.3494 -53006.1422 308.0225 -12062.9447 32.2400 455523.7243 15.3431 15.7201 SMD 3444400 -11.0628 -6.06361 -28.6139 0 0 -157.041 PRESSURE: 3444400 -11138.8 84.1657 350.231 84.1657 -12056.3 227.629 357.354 201.569 -12427.7 GPRESSURE: 3444400 961.181 92.4873 328.498 165.239 491.434 -18.5452 145.988 214.227 -746.49 PRESSAVG: 3444400 652.958 -7.03074 103.006 -7.03074 281.018 -61.52 110.284 -82.3291 -982.376 GPRESSAVG: 3444400 664.054 -4.90518 94.2704 -8.16352 290.624 -56.1542 101.465 -94.9966 -989.349 ENERGY: 3444400 6309.5922 12270.7886 5006.3362 246.9219 -113656.3801 1404.6613 2.1350 0.0000 35201.7861 -53214.1590 308.4162 -88415.9450 -53027.6924 308.7801 -11874.2668 235.3755 454963.6294 -16.1334 -11.5570 SMD 3444500 -10.7672 -6.17542 -28.6306 0 0 -151.589 PRESSURE: 3444500 -11869.1 -222.567 55.9349 -222.567 -12228.7 -179.738 54.9219 -188.687 -12492.3 GPRESSURE: 3444500 590.509 -102.607 -10.4431 121.901 257.942 -125.439 106.241 -50.6779 -846.356 PRESSAVG: 3444500 635.589 134.078 76.5774 134.078 296.603 -56.6552 80.2911 -75.7245 -860.134 GPRESSAVG: 3444500 636.034 125.073 80.6571 125.871 290.885 -62.2085 87.7074 -65.1907 -860.955 ENERGY: 3444500 6387.0111 12181.6183 5007.4507 242.0334 -113495.8872 1088.2588 1.8463 0.0000 35373.2934 -53214.3750 309.9188 -88587.6685 -53025.5370 308.8197 -12196.6973 0.6984 455157.2064 24.0192 21.9879 SMD 3444600 -10.8433 -6.40767 -28.6152 0 0 -157.296 PRESSURE: 3444600 -11833.3 -161.952 290.394 -161.952 -12412.5 -171.827 290.951 -179.239 -12991.1 GPRESSURE: 3444600 451.13 26.2077 301.794 -11.8466 187.413 -114.42 198.599 -49.0796 -1113.64 PRESSAVG: 3444600 729.267 29.4816 162.513 29.4816 247.707 -22.2785 163.762 -31.4537 -946.462 GPRESSAVG: 3444600 736.027 42.0161 152.767 26.749 241.479 -22.4885 157.996 -28.7053 -952.514 ENERGY: 3444600 6414.9474 12217.2386 4971.0587 261.0499 -113439.9808 1194.6611 2.7986 0.0000 35267.2048 -53111.0216 308.9893 -88378.2264 -52924.7108 308.8149 -12412.3138 -158.3673 456227.0778 10.1707 8.3309 SMD 3444700 -10.9571 -6.30324 -28.9333 0 0 -47.1415 PRESSURE: 3444700 -12204.9 84.9538 295.97 84.9538 -11965.5 13.6204 300.926 7.4807 -12850.7 GPRESSURE: 3444700 231.523 100.408 148.846 229.832 521.635 -31.0507 229.392 -73.4565 -944.003 PRESSAVG: 3444700 705.122 104.552 121.824 104.552 373.142 -32.3049 125.673 -41.4416 -970.442 GPRESSAVG: 3444700 701.366 99.253 127.229 106.848 373.42 -39.1421 128.825 -36.6818 -960.072 ENERGY: 3444700 6374.6655 12207.3120 5004.3487 243.3093 -113503.3160 1244.8519 1.5117 0.0000 35392.3199 -53034.9970 310.0855 -88427.3170 -52847.9450 309.0876 -12340.3581 -63.6152 457085.4077 35.9408 38.2382 SMD 3444800 -10.6879 -6.10366 -29.0427 0 0 -9.47805 PRESSURE: 3444800 -11485.8 -140.991 164.059 -140.991 -12129.1 289.893 170.737 285.279 -13183.3 GPRESSURE: 3444800 634.648 -155.219 -119.769 -74.4976 314.148 332.905 -190.852 239.921 -1265.73 PRESSAVG: 3444800 606.472 4.81968 116.509 4.81968 318.367 67.607 122.545 61.0046 -873.296 GPRESSAVG: 3444800 595.772 8.52087 117.871 1.22158 318.497 79.0575 130.435 42.6904 -869.935 ENERGY: 3444800 6409.8475 12242.5495 4988.8411 258.1802 -113531.4904 1253.6144 2.6616 0.0000 35355.0468 -53020.7492 309.7589 -88375.7960 -52833.4724 309.5827 -12266.0427 -105.6462 456134.2565 17.1810 14.7780 SMD 3444900 -10.788 -6.50733 -28.9898 0 0 -28.2043 PRESSURE: 3444900 -11448.3 47.9978 222.078 47.9978 -11353.9 476.202 221.585 456.02 -12428.6 GPRESSURE: 3444900 858.885 212.005 163.468 21.567 724.558 377.323 148.367 181.588 -648.318 PRESSAVG: 3444900 637.676 -42.9676 91.6311 -42.9676 416.45 119.048 95.7707 105.337 -1068.09 GPRESSAVG: 3444900 644.976 -47.2946 82.7651 -34.1983 407.338 114.637 90.068 113.659 -1073.23 ENERGY: 3444900 6322.5575 12266.7867 4942.7417 257.9882 -113386.0453 1329.2170 2.7089 0.0000 35249.2436 -53014.8018 308.8319 -88264.0454 -52828.0836 309.4261 -11743.6309 311.7081 455471.6481 -4.6533 -6.9710 SMD 3445000 -11.0891 -6.62416 -28.9531 0 0 -41.3154 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3445000 -11777.3 93.7762 -41.8792 93.7762 -11618.7 138.619 -37.7532 108.637 -12690.8 GPRESSURE: 3445000 506.322 32.9557 305.139 27.8611 373.962 106.051 59.8764 -28.686 -683.637 PRESSAVG: 3445000 621.576 70.2785 145.317 70.2785 388.44 18.206 148.167 -7.84879 -998.714 GPRESSAVG: 3445000 623.078 57.4755 147.576 57.3305 401.191 16.5059 151.689 -8.1383 -1000.62 TIMING: 3445000 CPU: 50163.3, 0.022974/step Wall: 50163.3, 0.022974/step, 24.3396 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3445000 6348.3485 12263.2967 4997.5820 255.6024 -113256.6047 1030.4511 2.8179 0.0000 35323.4390 -53035.0672 309.4820 -88358.5063 -52852.9839 308.9482 -12028.9219 65.5490 455744.6099 3.7675 7.8837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3445000 WRITING COORDINATES TO DCD FILE AT STEP 3445000 WRITING COORDINATES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART VELOCITIES SMD 3445100 -10.9839 -6.37973 -29.1496 0 -0 26.6177 PRESSURE: 3445100 -12376.3 354.696 -323.15 354.696 -11554.2 -137.224 -320.597 -164.452 -13522.6 GPRESSURE: 3445100 12.8116 90.4804 -298.602 262.533 299.679 -28.8617 -147.871 -51.8384 -1289.15 PRESSAVG: 3445100 582.105 8.78967 78.286 8.78967 342.696 53.5589 79.6639 26.4747 -947.74 GPRESSAVG: 3445100 583.894 26.8293 75.3513 13.4515 343.724 49.6697 81.3714 25.4037 -946.698 ENERGY: 3445100 6460.6990 12319.0115 4994.9019 252.6433 -113280.7264 1158.5949 2.4827 0.0000 35033.2063 -53059.1868 306.9392 -88092.3930 -52873.0346 309.0071 -12484.3802 -325.5524 455515.5023 -7.6465 -6.3600 SMD 3445200 -10.7607 -5.97091 -29.2402 0 -0 57.747 PRESSURE: 3445200 -11443.3 408.679 234.192 408.679 -11357 -49.0868 240.741 -71.1371 -13131 GPRESSURE: 3445200 957.744 117.06 44.3144 179.651 894.576 276.292 115.764 -13.0725 -709.113 PRESSAVG: 3445200 600.665 91.052 92.95 91.052 442.505 -71.592 96.1965 -97.5467 -1081.84 GPRESSAVG: 3445200 594.388 79.8384 87.9667 92.071 435.798 -58.3445 90.6063 -100.969 -1075.53 ENERGY: 3445200 6346.4403 12343.3451 4989.3627 230.7947 -113582.2432 1397.6876 3.5923 0.0000 35158.1402 -53112.8803 308.0338 -88271.0205 -52927.9031 308.7032 -11977.0935 381.0691 455741.7894 -12.8903 -15.1143 SMD 3445300 -10.5015 -6.28324 -29.18 0 -0 36.4776 PRESSURE: 3445300 -11584.7 83.3783 192.127 83.3783 -12254.6 -156.354 199.95 -159.246 -13147.6 GPRESSURE: 3445300 760.122 -51.3963 221.354 252.019 178.392 4.65004 173.232 -74.1798 -991.764 PRESSAVG: 3445300 594.026 39.9685 89.4755 39.9685 337.183 -65.3087 97.7928 -80.8023 -858.54 GPRESSAVG: 3445300 595.394 40.6569 101.532 45.8526 337.916 -62.9005 83.7132 -75.1588 -866.426 ENERGY: 3445300 6377.8272 12330.9719 4995.4937 225.8415 -113494.6244 1272.8411 3.9861 0.0000 35199.7310 -53087.9319 308.3982 -88287.6629 -52907.8817 308.1814 -12328.9701 -17.7499 456185.3897 24.2232 22.2943 SMD 3445400 -10.7038 -6.17118 -29.2056 0 -0 45.0224 PRESSURE: 3445400 -11287.6 323.02 6.25909 323.02 -11219.3 11.5697 1.27278 10.0921 -13232.7 GPRESSURE: 3445400 879.663 155.774 -58.9667 294.156 790.821 94.392 -137.569 -121.925 -817.302 PRESSAVG: 3445400 597.585 150.343 23.6842 150.343 440.016 31.1296 26.5554 28.6015 -1073.55 GPRESSAVG: 3445400 598.381 159.942 17.5598 146.655 449.624 19.6397 38.8142 37.8716 -1075.08 ENERGY: 3445400 6331.2953 12374.2334 4996.7587 249.2170 -113668.7335 1451.6193 4.2834 0.0000 35236.8509 -53024.4756 308.7234 -88261.3265 -52841.5206 309.5366 -11913.2062 284.3939 455749.0540 -11.9829 -9.0249 SMD 3445500 -10.8086 -5.99846 -29.2251 0 -0 51.4542 PRESSURE: 3445500 -11469.8 89.6288 436.936 89.6288 -11618.9 29.3282 434.015 29.552 -13573.1 GPRESSURE: 3445500 702.755 -28.4296 387.897 33.3717 294.808 296.808 183.448 107.194 -1315.22 PRESSAVG: 3445500 600.709 174.639 121.61 174.639 544.842 -54.0423 119.93 -53.5812 -1100.52 GPRESSAVG: 3445500 602.359 168.393 125.045 182.7 538.347 -34.4296 113.783 -68.3047 -1092.56 ENERGY: 3445500 6447.8689 12217.9596 4945.9241 249.4137 -113156.9809 1025.1038 1.7991 0.0000 35298.9942 -52969.9176 309.2678 -88268.9118 -52783.7802 309.4579 -12220.6180 -105.8845 455797.1417 15.0112 16.0479 SMD 3445600 -10.8774 -5.78683 -29.4278 0 -0 121.519 PRESSURE: 3445600 -11246.2 245.996 -158.78 245.996 -11994.3 -83.7097 -164.859 -89.3702 -13333 GPRESSURE: 3445600 863.283 182.142 -360.287 212.394 182.141 273.652 -281.145 127.749 -1193.49 PRESSAVG: 3445600 658.813 178.791 147.829 178.791 484.441 -54.4897 143.121 -57.6129 -1128.42 GPRESSAVG: 3445600 657.552 183.955 138.921 166.587 487.849 -61.3348 136.484 -56.5259 -1134.81 ENERGY: 3445600 6327.4195 12246.9870 4968.9491 235.5870 -113232.0901 1125.1928 2.0623 0.0000 35329.1960 -52996.6962 309.5324 -88325.8923 -52807.3938 309.1411 -12191.1841 -49.3569 457227.2670 4.9438 3.5294 SMD 3445700 -10.5609 -5.66645 -29.869 0 -0 274.436 PRESSURE: 3445700 -10568.3 124.454 109.506 124.454 -11372.4 -556.583 98.2127 -564.222 -12950.3 GPRESSURE: 3445700 1181.93 208.646 74.4002 55.8427 863.634 -250.567 104.537 -257.136 -647.826 PRESSAVG: 3445700 652.843 114.836 23.9226 114.836 601.89 -118.957 15.2935 -126.014 -1320.91 GPRESSAVG: 3445700 651.289 115.157 32.3481 123.597 597.742 -121.366 24.9635 -128.137 -1309.44 ENERGY: 3445700 6260.1142 12323.4086 5043.1910 225.0204 -113741.5618 1608.1966 1.6277 0.0000 35151.6834 -53128.3199 307.9772 -88280.0033 -52938.9830 308.9751 -11630.3441 465.9121 456695.7448 -22.0574 -20.1368 SMD 3445800 -10.8514 -5.59135 -30.1042 0 -0 355.807 PRESSURE: 3445800 -11499 87.1793 683.306 87.1793 -12473.8 -115.719 680.853 -114.955 -13826.4 GPRESSURE: 3445800 514.124 321.026 219.553 133.33 -182.332 -147.98 450.515 -79.4373 -1789.21 PRESSAVG: 3445800 677.893 78.5197 141.065 78.5197 467.988 -77.0421 135.579 -78.9652 -1222.96 GPRESSAVG: 3445800 675.78 90.1371 149.896 70.9699 468.858 -87.5723 128.459 -73.5717 -1231.42 ENERGY: 3445800 6304.1985 12328.0787 5004.6569 242.3267 -113538.6058 1234.8750 1.4526 0.0000 35378.0589 -53044.9585 309.9605 -88423.0174 -52853.8698 309.1154 -12599.7116 -485.8070 457210.1304 -25.6938 -28.9276 SMD 3445900 -10.8366 -5.57204 -30.0709 0 -0 343.878 PRESSURE: 3445900 -11419.4 -49.4284 -191.706 -49.4284 -12050.8 233.614 -197.199 230.532 -13191 GPRESSURE: 3445900 970.365 117.569 -104.563 67.0231 416.696 61.0066 -66.2208 117.502 -859.79 PRESSAVG: 3445900 736.419 81.3514 138.253 81.3514 500.831 39.2797 134.288 38.5628 -1165.05 GPRESSAVG: 3445900 744.899 65.1815 129.455 84.0437 500.079 49.0431 139.77 32.3003 -1166.92 ENERGY: 3445900 6336.4062 12254.0688 4995.0227 259.7243 -113586.6274 1414.7616 2.0876 0.0000 35265.3406 -53059.2156 308.9730 -88324.5562 -52873.6929 309.7731 -12220.4006 175.7569 457011.3594 24.0653 26.0208 SMD 3446000 -10.682 -5.57529 -29.807 0 -0 251.872 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3446000 -10943.3 89.0416 28.8802 89.0416 -11527 337.11 23.9874 325.687 -13425.6 GPRESSURE: 3446000 859.16 242.836 178.414 170.732 583.227 157.68 90.5524 321.346 -1247.31 PRESSAVG: 3446000 681.282 65.1422 98.7966 65.1422 512.027 134.227 94.815 126.783 -1239.6 GPRESSAVG: 3446000 683.21 67.5011 100.677 59.4461 507.051 120.742 102.512 132.909 -1239.75 TIMING: 3446000 CPU: 50186.3, 0.0229574/step Wall: 50186.3, 0.0229574/step, 24.3157 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3446000 6444.6319 12334.6042 5051.5133 270.6140 -113326.5191 1196.7824 1.5023 0.0000 35028.1888 -52998.6823 306.8952 -88026.8710 -52819.3770 309.1802 -11965.2990 65.0252 456968.9849 -15.4298 -16.4965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3446000 WRITING COORDINATES TO DCD FILE AT STEP 3446000 WRITING COORDINATES TO RESTART FILE AT STEP 3446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3446000 FINISHED WRITING RESTART VELOCITIES SMD 3446100 -10.6632 -5.70245 -29.7973 0 -0 248.136 PRESSURE: 3446100 -11180.4 -164.039 275.067 -164.039 -11442.8 5.79625 273.045 -13.2774 -13109.3 GPRESSURE: 3446100 991.511 -15.8304 246.461 -62.4953 651.209 -89.7361 429.839 -78.5535 -1034.48 PRESSAVG: 3446100 707.17 -31.6916 209.579 -31.6916 479.787 60.5654 204.859 43.5993 -1192.93 GPRESSAVG: 3446100 697.289 -32.6486 211.926 -23.527 479.687 55.0699 197.612 46.3741 -1186.2 ENERGY: 3446100 6340.7586 12207.5161 5039.8820 259.1352 -113634.4243 1413.7865 1.5632 0.0000 35294.3172 -53077.4656 309.2269 -88371.7828 -52888.1310 308.7188 -11910.8094 202.7474 456110.9700 -1.9896 -3.0740 SMD 3446200 -11.0265 -5.83559 -29.8376 0 -0 261.799 PRESSURE: 3446200 -11513.2 -27.3517 80.2372 -27.3517 -12147.6 43.1341 75.6529 29.6947 -13220.9 GPRESSURE: 3446200 634.924 27.5252 -78.3367 10.334 -34.0786 -70.8457 40.0923 -25.4648 -1431.53 PRESSAVG: 3446200 737.561 -68.7007 140.285 -68.7007 523.008 113.269 138.566 98.8147 -1261.71 GPRESSAVG: 3446200 747.451 -66.3529 130.372 -72.6374 532.049 131.933 139.354 94.1265 -1271.57 ENERGY: 3446200 6452.0871 12339.6338 5075.3836 233.4103 -113422.4812 1188.4445 0.9112 0.0000 35062.8440 -53069.7666 307.1988 -88132.6106 -52887.0575 309.2609 -12293.9186 -276.8941 456777.8350 -0.3813 2.6427 SMD 3446300 -10.6943 -5.47825 -29.4817 0 -0 137.81 PRESSURE: 3446300 -11556.4 136.102 94.626 136.102 -11795.8 -204.155 94.2673 -204.227 -12771.6 GPRESSURE: 3446300 695.25 182.924 -131.621 124.384 376.973 -223.487 109.384 -96.6361 -760.109 PRESSAVG: 3446300 698.342 45.2541 102.451 45.2541 460.11 -7.29171 100.441 -17.2531 -1158.09 GPRESSAVG: 3446300 697.821 43.3451 103.008 43.6762 455.409 -3.05847 103.488 -17.7869 -1155.19 ENERGY: 3446300 6306.8627 12255.0299 5073.5632 250.3852 -113798.0021 1466.4250 1.9649 0.0000 35310.3384 -53133.4329 309.3672 -88443.7713 -52949.3343 309.5362 -12041.2784 104.0379 456958.9663 0.1195 -0.6545 SMD 3446400 -10.4682 -5.65569 -29.5913 0 -0 175.538 PRESSURE: 3446400 -11461 162.724 475.059 162.724 -11707.2 194.725 482.092 188.193 -12807.5 GPRESSURE: 3446400 623.122 7.09344 192.549 123.834 463.943 13.1679 192.424 34.3116 -966.497 PRESSAVG: 3446400 669.332 12.2166 173.892 12.2166 470.242 -12.1821 178.686 -15.3645 -1159.41 GPRESSAVG: 3446400 667.915 8.19597 184.986 11.3965 464.353 -21.9523 164.359 -9.31732 -1156.52 ENERGY: 3446400 6382.0651 12295.4156 4966.6937 243.5640 -113475.6681 1342.2054 1.3775 0.0000 35074.1856 -53170.1612 307.2982 -88244.3467 -52980.5917 308.1530 -11991.8945 40.1893 457212.8861 -6.6111 -8.0844 SMD 3446500 -10.6463 -5.93984 -29.6265 0 -0 187.429 PRESSURE: 3446500 -11548.8 243.842 142.534 243.842 -12421.4 261.615 141.072 248.029 -13131.7 GPRESSURE: 3446500 942.531 203.747 77.3895 264.473 326.838 264.817 62.6439 94.724 -1095.72 PRESSAVG: 3446500 629.048 33.6346 131.703 33.6346 517.572 96.0255 133.992 86.1533 -1201.12 GPRESSAVG: 3446500 622.012 33.1881 132.233 40.1634 527.51 106.752 144.5 78.2244 -1193.75 ENERGY: 3446500 6405.8569 12052.4813 4953.9252 244.3501 -113570.1225 1424.1115 0.8532 0.0000 35331.9191 -53156.6252 309.5563 -88488.5443 -52976.6734 308.2353 -12367.2886 57.8843 456456.9697 -18.1652 -14.7444 SMD 3446600 -10.4542 -5.64499 -29.2919 0 -0 70.8263 PRESSURE: 3446600 -11511.5 -81.9163 65.5788 -81.9163 -11666.7 259.25 64.4906 244.34 -13088.3 GPRESSURE: 3446600 889.213 197.854 -68.8481 25.0327 520.616 244.775 69.1192 311.22 -897.451 PRESSAVG: 3446600 719.556 48.6973 82.8669 48.6973 351.702 94.1817 79.7733 79.4498 -1062.98 GPRESSAVG: 3446600 727.776 59.4543 81.3272 52.9916 348.429 89.531 83.3693 81.3707 -1074.67 ENERGY: 3446600 6376.2945 12349.7073 5009.5681 240.5490 -113601.2012 1488.1932 1.1941 0.0000 34946.9616 -53188.7335 306.1835 -88135.6951 -53011.3245 308.1890 -12088.8274 170.7927 456205.6457 2.7583 0.5110 SMD 3446700 -10.4688 -5.69086 -29.203 0 -0 39.6 PRESSURE: 3446700 -11557.8 120.797 261.535 120.797 -12529.7 124.887 264.985 120.239 -13187.3 GPRESSURE: 3446700 613.673 33.7895 238.115 79.2945 77.5875 274.179 154.534 246.051 -1162.9 PRESSAVG: 3446700 671.995 -0.26422 68.784 -0.26422 301.794 80.1713 68.9731 73.4803 -917.441 GPRESSAVG: 3446700 661.129 -10.2981 63.3683 0.535034 304.912 75.7809 58.3347 75.0296 -912.982 ENERGY: 3446700 6435.4101 12135.2856 4991.9386 254.2614 -113480.1394 1344.2213 0.6253 0.0000 35093.5904 -53224.8067 307.4682 -88318.3971 -53046.5244 308.2750 -12424.9332 -157.2136 456573.1965 18.7830 17.6865 SMD 3446800 -10.7282 -5.92996 -28.9619 0 0 -44.5039 PRESSURE: 3446800 -11377.7 -158.75 228.465 -158.75 -12369.2 -289.906 223.853 -295.564 -12558.9 GPRESSURE: 3446800 927.489 -161.959 132.044 -166.736 31.6848 -263.199 131.075 -168.611 -534.649 PRESSAVG: 3446800 661.134 1.45468 99.5321 1.45468 322.949 66.1829 98.2699 62.9726 -1013.65 GPRESSAVG: 3446800 663.527 2.97648 99.1808 -0.781518 316.535 66.4495 107.412 70.104 -1015.57 ENERGY: 3446800 6285.0856 12203.1451 4986.7956 265.8857 -113293.6742 1139.4132 1.3604 0.0000 35134.3991 -53277.5895 307.8258 -88411.9886 -53091.7254 308.5691 -12101.9306 141.5082 456463.8525 -9.8541 -11.8359 SMD 3446900 -10.7789 -5.91538 -28.775 0 0 -109.789 PRESSURE: 3446900 -11368.9 326.93 -123.068 326.93 -11284.1 -446.414 -121.438 -455.125 -12989.8 GPRESSURE: 3446900 656.856 251.724 -190.407 91.7536 545.291 -269.377 -103.234 -178.969 -1086.04 PRESSAVG: 3446900 704.03 -21.6454 157.377 -21.6454 433.642 5.48466 157.108 0.36986 -1147.93 GPRESSAVG: 3446900 708.212 -18.857 151.554 -24.6299 435.261 3.47997 159.103 -13.4357 -1154.43 ENERGY: 3446900 6307.4188 12178.8839 5035.4917 234.1583 -113510.9288 1244.9599 0.7097 0.0000 35132.8754 -53376.4310 307.8124 -88509.3064 -53184.9415 307.6802 -11880.9448 38.7014 456624.3108 -3.4188 -3.6518 SMD 3447000 -10.5852 -6.06593 -28.7301 0 0 -125.739 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3447000 -11835.7 32.4556 -28.226 32.4556 -12209.4 -82.7576 -27.9461 -93.2019 -13763.4 GPRESSURE: 3447000 395.11 210.585 7.61901 -33.3291 -144.792 -86.4738 -60.5915 123.586 -1625.34 PRESSAVG: 3447000 732.079 19.1753 15.3976 19.1753 456.587 -19.9376 15.1535 -28.2185 -1121.31 GPRESSAVG: 3447000 735.093 14.5188 27.5644 17.3841 452.591 -23.5027 10.8363 -14.8577 -1110.56 TIMING: 3447000 CPU: 50209.2, 0.0229201/step Wall: 50209.2, 0.0229201/step, 24.2699 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3447000 6521.2917 12208.5087 4990.0569 248.3174 -113545.1867 1191.6817 1.3365 0.0000 34927.7117 -53456.2820 306.0149 -88383.9937 -53275.9763 307.8228 -12602.8479 -458.3422 456676.6298 22.4522 25.7066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3447000 WRITING COORDINATES TO DCD FILE AT STEP 3447000 WRITING COORDINATES TO RESTART FILE AT STEP 3447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3447000 FINISHED WRITING RESTART VELOCITIES SMD 3447100 -10.6055 -6.10893 -28.5923 0 0 -173.958 PRESSURE: 3447100 -11639.2 407.035 386.696 407.035 -11986.5 -608.544 380.119 -611.14 -12949.1 GPRESSURE: 3447100 626.327 253.421 192.542 302.731 452.837 -282.619 170.237 -494.961 -659.348 PRESSAVG: 3447100 672.836 26.52 71.0151 26.52 461.928 -56.861 68.5958 -60.2168 -1061.12 GPRESSAVG: 3447100 671.277 33.8747 62.8232 23.516 470.75 -44.2683 67.2509 -70.3466 -1066.55 ENERGY: 3447100 6428.9219 12201.9171 4951.4051 233.9227 -113503.1613 1060.2832 1.9840 0.0000 35208.4308 -53416.2965 308.4744 -88624.7273 -53229.3151 307.8936 -12191.6145 139.9388 455878.1478 24.5488 25.1603 SMD 3447200 -10.489 -6.44974 -28.311 0 0 -272.014 PRESSURE: 3447200 -11386.4 192.692 259.316 192.692 -11536.7 -114.319 247.39 -123.065 -12418.9 GPRESSURE: 3447200 1013.71 34.3082 206.966 107.785 790.509 -87.8148 61.1629 -213.711 -409.276 PRESSAVG: 3447200 633.331 158.952 6.54094 158.952 389.939 -46.1332 -4.17872 -51.571 -1007.54 GPRESSAVG: 3447200 622.424 145.383 13.592 156.6 395.367 -58.3689 -2.30408 -43.038 -1009.19 ENERGY: 3447200 6408.9160 12287.8471 5006.2639 240.2010 -113846.0708 1389.4672 2.9074 0.0000 35181.7927 -53328.6754 308.2410 -88510.4681 -53149.4607 308.3541 -11780.6817 464.9814 454995.2714 5.2429 2.8665 LDB: ============= START OF LOAD BALANCING ============== 50221.4 LDB: ============== END OF LOAD BALANCING =============== 50221.4 SMD 3447300 -10.4107 -6.55072 -28.0861 0 0 -350.474 PRESSURE: 3447300 -11666.8 134.942 137.779 134.942 -12627.5 195.11 130.206 182.81 -12945.3 GPRESSURE: 3447300 850.925 162.573 210.822 73.1385 -20.0666 122.485 280.154 163.587 -755.185 PRESSAVG: 3447300 673.88 32.0481 -2.85041 32.0481 286.656 -98.2858 -11.8891 -104.873 -1033.76 GPRESSAVG: 3447300 689.511 33.3556 1.5017 52.048 275.935 -92.8904 -10.353 -113.173 -1031.52 ENERGY: 3447300 6478.0288 12262.7274 4991.2912 278.4837 -114087.4256 1456.5882 3.0127 0.0000 35336.4342 -53280.8593 309.5959 -88617.2935 -53100.0404 308.9768 -12413.1863 25.2245 455260.9547 -24.4079 -22.0259 LDB: ============= START OF LOAD BALANCING ============== 50223.7 LDB: TIME 50223.7 LOAD: AVG 1.51638 MAX 1.55527 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23289 LDB: TIME 50223.7 LOAD: AVG 1.51638 MAX 1.55527 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23289 LDB: ============== END OF LOAD BALANCING =============== 50223.7 SMD 3447400 -10.4603 -6.32002 -28.2208 0 0 -304.028 PRESSURE: 3447400 -11360.7 -208.906 -131.349 -208.906 -11440.6 -84.678 -139.052 -101.129 -12812.9 GPRESSURE: 3447400 973.817 -196.795 25.7598 -16.7338 893.535 61.2653 -33.2035 -161.529 -778.06 PRESSAVG: 3447400 728.625 108.02 -9.08036 108.02 301.689 24.6545 -16.0285 13.4338 -1063.42 GPRESSAVG: 3447400 723.016 124.966 -22.4245 86.9574 307.052 28.8894 -8.59246 29.0216 -1059.82 ENERGY: 3447400 6322.7450 12440.5496 5013.9875 260.1346 -113634.5171 1226.0608 3.1151 0.0000 35088.0058 -53279.9185 307.4193 -88367.9244 -53092.3133 309.2536 -11871.3895 363.0972 455783.6424 -11.0354 -9.9181 SMD 3447500 -10.6446 -6.35034 -28.6445 0 0 -157.2 PRESSURE: 3447500 -11313.5 -360.688 300.328 -360.688 -12116.4 -226.272 292.853 -238.825 -13390.8 GPRESSURE: 3447500 949.367 -447.473 110.899 -236.238 311.357 45.1386 193.489 -14.7351 -1276.45 PRESSAVG: 3447500 811.949 -20.9824 32.4488 -20.9824 315.199 29.3557 26.5209 15.1383 -1073.16 GPRESSAVG: 3447500 809.501 -32.296 31.5725 -14.679 314.561 32.3766 13.9572 -1.91161 -1076.84 ENERGY: 3447500 6341.6027 12131.0558 5036.0595 243.2427 -113555.9774 1127.3362 1.3770 0.0000 35349.7121 -53325.5914 309.7122 -88675.3035 -53139.7563 308.7170 -12273.5424 -5.2425 455400.6518 17.9964 15.7420 SMD 3447600 -11.019 -5.89595 -28.8926 0 0 -71.3405 PRESSURE: 3447600 -11403.4 -27.3124 -222.306 -27.3124 -11883 -77.4551 -227.252 -95.2042 -13412.2 GPRESSURE: 3447600 589.339 31.5719 -335.922 -102.817 473.222 38.377 -194.455 43.6442 -1215.95 PRESSAVG: 3447600 714.052 98.344 84.4997 98.344 320.267 -85.3642 79.9992 -99.5281 -1072.47 GPRESSAVG: 3447600 708.279 95.5215 87.3736 101.72 322.061 -90.9818 86.342 -83.6694 -1072.23 ENERGY: 3447600 6326.0596 12285.6417 5007.0885 253.4873 -113626.5192 1194.9378 1.1680 0.0000 35164.9536 -53393.1827 308.0935 -88558.1363 -53210.7971 307.8901 -12232.8914 -51.1312 454952.4575 -12.7170 -13.9647 SMD 3447700 -10.523 -5.97047 -28.9622 0 0 -47.528 PRESSURE: 3447700 -11404.3 549.312 182.829 549.312 -11365 243.999 182.682 229.615 -13006.5 GPRESSURE: 3447700 811.368 384.837 269.29 281.32 692.123 115.834 167.893 110.038 -994.488 PRESSAVG: 3447700 834.263 55.8455 75.4307 55.8455 334.255 24.1045 72.401 7.6842 -1197.99 GPRESSAVG: 3447700 832.43 54.2006 78.0876 40.0218 335.373 27.114 68.1415 -7.43135 -1193.75 ENERGY: 3447700 6350.9043 12301.5278 4993.1835 230.7096 -113690.8536 1250.5582 1.6999 0.0000 35235.7222 -53326.5482 308.7135 -88562.2704 -53139.8146 308.7676 -11925.2928 169.6679 456097.9701 -9.8237 -8.6490 SMD 3447800 -10.3663 -5.78829 -28.9756 0 0 -43.2122 PRESSURE: 3447800 -12598.7 45.5957 265.5 45.5957 -12601.6 282.262 263.904 273.64 -13688.1 GPRESSURE: 3447800 -118.86 17.3448 169.184 -3.10587 -278.11 232.699 177.989 141.068 -1663.91 PRESSAVG: 3447800 727.08 44.0562 -13.2568 44.0562 324.569 133.691 -11.9414 124.902 -991.054 GPRESSAVG: 3447800 733.72 54.1832 -10.3915 54.6473 324.139 138.737 -11.0493 123.017 -995.069 ENERGY: 3447800 6392.1955 12163.7462 5012.6183 246.8121 -113385.8936 1058.5543 0.8342 0.0000 35253.4084 -53257.7245 308.8684 -88511.1329 -53073.8020 309.0212 -12962.7945 -686.9592 456175.5647 20.1982 20.9301 SMD 3447900 -10.2731 -6.17227 -28.8383 0 0 -91.2449 PRESSURE: 3447900 -11610.8 -227.261 -135.036 -227.261 -11466.3 26.2805 -137.095 15.8679 -13076.4 GPRESSURE: 3447900 802.543 -151.548 -55.9485 -116.571 1046.84 2.30084 -81.2804 -68.853 -946.979 PRESSAVG: 3447900 724.704 -45.667 23.3283 -45.667 295.587 23.7861 20.1317 12.7974 -1041.09 GPRESSAVG: 3447900 732.723 -46.5896 27.6526 -41.3985 282.116 20.6564 23.9706 14.3843 -1032.55 ENERGY: 3447900 6324.5277 12403.0045 4993.3936 240.4776 -113388.9499 1180.7156 1.1104 0.0000 34985.8044 -53259.9161 306.5239 -88245.7205 -53073.5073 307.7614 -12051.1737 300.8027 456618.0516 -6.9320 -5.9032 SMD 3448000 -10.5268 -6.17754 -28.453 0 0 -225.467 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3448000 -11638.8 17.9687 19.1437 17.9687 -12336.2 431.626 23.5842 423.166 -13359.1 GPRESSURE: 3448000 655.238 142.013 14.3142 107.575 70.5431 329.725 145.273 305.379 -1310 PRESSAVG: 3448000 726.393 14.2346 105.334 14.2346 392.137 -47.6461 107.562 -59.7757 -1083.04 GPRESSAVG: 3448000 717.131 19.536 100.101 13.1196 408.87 -46.5417 94.3579 -52.7575 -1086.6 TIMING: 3448000 CPU: 50232.2, 0.0229867/step Wall: 50232.2, 0.0229867/step, 24.334 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3448000 6373.8726 12223.3783 4993.2270 268.2653 -113490.1435 1253.4427 1.3301 0.0000 35179.8896 -53196.7380 308.2243 -88376.6275 -53009.2303 307.8088 -12444.6744 -194.7382 455635.6719 11.8289 13.1336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3448000 WRITING COORDINATES TO DCD FILE AT STEP 3448000 WRITING COORDINATES TO RESTART FILE AT STEP 3448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3448000 FINISHED WRITING RESTART VELOCITIES SMD 3448100 -10.6369 -5.99254 -28.4641 0 0 -221.961 PRESSURE: 3448100 -10542.1 52.737 317.031 52.737 -11616 -3.99146 317.688 -7.84694 -12858.5 GPRESSURE: 3448100 1388.41 5.08963 101.444 -28.47 739.261 40.2114 213.449 108.045 -683.243 PRESSAVG: 3448100 785.529 -8.35932 82.588 -8.35932 270.55 -28.957 87.4087 -36.6408 -1078.31 GPRESSAVG: 3448100 780.087 -10.5798 76.2678 -21.2078 259.978 -27.8245 91.6517 -30.8928 -1080.17 ENERGY: 3448100 6325.4072 12372.8491 4986.7999 232.7473 -113629.5120 1449.9699 1.7707 0.0000 35151.8403 -53108.1276 307.9786 -88259.9680 -52932.8116 308.5202 -11672.1927 481.4761 454694.1657 -7.4094 -13.3685 SMD 3448200 -10.6548 -5.9865 -28.8278 0 0 -95.9451 PRESSURE: 3448200 -11124.1 -101.659 87.9512 -101.659 -12278.5 -92.2613 79.5208 -104.656 -13257.9 GPRESSURE: 3448200 953.4 -176.637 -17.5993 33.0497 260.033 197.636 -324.235 -119.217 -1168.45 PRESSAVG: 3448200 815.061 71.3231 76.0574 71.3231 362.394 1.5461 74.3847 -5.71384 -1150.18 GPRESSAVG: 3448200 813.747 68.5401 77.5844 81.9253 365.648 2.07306 74.5195 -18.8061 -1148.56 ENERGY: 3448200 6382.4419 12383.2964 5046.8107 241.4155 -113216.4336 1051.6833 2.9699 0.0000 35103.6068 -53004.2090 307.5560 -88107.8158 -52822.6446 308.9987 -12220.1953 14.9930 456528.0170 9.0922 10.2779 SMD 3448300 -10.2609 -5.72533 -29.0539 0 0 -17.7612 PRESSURE: 3448300 -11745.2 -227.909 9.24416 -227.909 -11981.3 -429.9 0.0726602 -448.245 -13238 GPRESSURE: 3448300 570.755 -230.472 16.5821 -43.505 327.146 -84.0343 -33.4133 -86.3225 -1512.79 PRESSAVG: 3448300 809.141 -114.41 -20.28 -114.41 288.114 -115.625 -30.1124 -131.573 -1144.31 GPRESSAVG: 3448300 814.675 -116.842 -6.73639 -108.813 284.483 -119.573 -24.3123 -117.629 -1147.35 ENERGY: 3448300 6397.2355 12338.4488 4974.7883 246.4262 -113301.0114 1334.0026 3.3044 0.0000 34977.6718 -53029.1338 306.4526 -88006.8056 -52841.3219 308.5469 -12321.4798 -204.9646 455744.3292 -15.6846 -16.0643 SMD 3448400 -10.7144 -5.84914 -28.8368 0 0 -93.5132 PRESSURE: 3448400 -10953.1 -133.402 125.421 -133.402 -12036.6 -336.612 122.949 -342.831 -13148.7 GPRESSURE: 3448400 1096.98 -217.607 190.324 -237.922 324.717 -193.893 118.426 -132.956 -1209.39 PRESSAVG: 3448400 760.428 -57.192 77.5183 -57.192 314.815 -133.286 70.3893 -142.31 -1072.9 GPRESSAVG: 3448400 760.258 -56.4237 59.7079 -62.2185 316.724 -131.71 69.3911 -152.488 -1078.73 ENERGY: 3448400 6416.7664 12154.4744 5030.5086 250.4945 -113450.5699 1309.4214 1.6126 0.0000 35150.0424 -53137.2495 307.9628 -88287.2919 -52956.7561 307.3934 -12046.1488 70.7711 456302.5547 0.7807 -0.5809 SMD 3448500 -10.9135 -6.01536 -28.8588 0 0 -86.239 PRESSURE: 3448500 -11532.2 -246.852 -275.489 -246.852 -12008.1 -48.3183 -282.95 -63.6883 -13835.5 GPRESSURE: 3448500 792.609 -238.038 -263.763 -252.231 500.789 92.0576 -108.193 169.224 -1504.82 PRESSAVG: 3448500 811.46 -46.9721 -58.4878 -46.9721 379.519 -39.165 -62.6003 -52.0195 -1203.32 GPRESSAVG: 3448500 812.932 -47.5195 -59.6279 -51.8219 383.723 -40.971 -62.551 -51.4982 -1192.66 ENERGY: 3448500 6400.9625 12286.9916 4997.7427 241.5997 -113454.9780 1380.1219 1.5504 0.0000 34968.7477 -53177.2615 306.3744 -88146.0092 -52996.0379 307.8863 -12458.5891 -70.4751 455671.1635 -4.1124 1.3314 SMD 3448600 -10.9087 -6.41546 -28.4867 0 0 -215.821 PRESSURE: 3448600 -11538.6 -37.6684 227.78 -37.6684 -12005 233.844 220.739 217.636 -13420.2 GPRESSURE: 3448600 595.416 77.5023 275.794 44.3969 277.044 193.923 164.55 195.743 -1096.14 PRESSAVG: 3448600 704.9 -60.7231 53.165 -60.7231 331.72 -72.7939 47.1404 -92.0191 -1138.04 GPRESSAVG: 3448600 710.441 -63.4374 60.0452 -53.656 332.368 -72.875 49.042 -88.4002 -1138.64 ENERGY: 3448600 6410.4443 12251.2418 4987.3562 252.3386 -113504.6928 1258.5554 0.9187 0.0000 35166.8347 -53177.0031 308.1099 -88343.8378 -52990.3244 308.0133 -12321.2570 -74.5615 456382.3424 -33.8071 -31.9439 SMD 3448700 -10.9695 -6.22971 -28.1522 0 0 -332.401 PRESSURE: 3448700 -10594.4 -34.8909 401.454 -34.8909 -11934 41.6915 395.607 33.1965 -13053.6 GPRESSURE: 3448700 1000.65 65.4733 188.783 70.9722 267.708 88.4966 64.2408 112.684 -988.391 PRESSAVG: 3448700 679.357 14.333 9.91315 14.333 430.831 62.529 1.4854 51.9694 -1085.75 GPRESSAVG: 3448700 667.788 21.2881 8.54833 16.0819 419.464 55.9427 -1.23793 52.3157 -1090.05 ENERGY: 3448700 6410.0109 12331.4384 4949.6237 261.3731 -113582.4860 1391.8968 0.7319 0.0000 35117.9062 -53119.5049 307.6813 -88237.4112 -52937.9053 308.7830 -11860.6694 93.3240 456471.3853 8.1473 -0.9326 SMD 3448800 -10.9248 -6.35334 -28.5232 0 0 -203.851 PRESSURE: 3448800 -11116 -140.786 -159.278 -140.786 -11622.1 85.3342 -162.563 72.9233 -13214.3 GPRESSURE: 3448800 859.166 -104.522 -188.528 -111.715 542.766 77.3317 -193.269 -15.2332 -1285.1 PRESSAVG: 3448800 870.842 -107.297 50.2097 -107.297 373.581 114.141 45.8545 102.541 -1147.76 GPRESSAVG: 3448800 876.209 -105.822 47.3755 -105.311 381.309 121.312 39.8504 100.796 -1146.9 ENERGY: 3448800 6356.2907 12239.7154 4963.2191 262.4227 -113436.4595 1317.6480 1.1284 0.0000 35229.4274 -53066.6078 308.6583 -88296.0352 -52870.6012 307.9216 -11984.1554 38.9444 456819.0033 32.2222 36.8725 SMD 3448900 -10.6217 -6.40621 -28.9036 0 0 -72.0666 PRESSURE: 3448900 -11248.2 65.1451 76.6702 65.1451 -12092.3 322.762 70.1638 302.602 -13665 GPRESSURE: 3448900 1046.48 70.0415 -31.7453 182.23 65.4534 267.23 -4.78278 334.686 -1585.21 PRESSAVG: 3448900 804.027 56.4995 -59.228 56.4995 345.936 90.2299 -62.2089 75.6567 -1138.32 GPRESSAVG: 3448900 815.256 48.6141 -47.8515 45.7099 353.52 83.1776 -55.0682 83.1792 -1137.11 ENERGY: 3448900 6428.1081 12302.2863 5014.2025 262.0636 -113446.6512 1232.0155 1.5267 0.0000 35131.8214 -53074.6270 307.8032 -88206.4484 -52899.8170 308.7448 -12335.1867 -157.7602 456538.9583 3.8824 10.5562 SMD 3449000 -10.6008 -5.9973 -28.8575 0 0 -88.4092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3449000 -11832.4 104.957 -367.031 104.957 -12232.3 24.8259 -373.768 17.5731 -13783.6 GPRESSURE: 3449000 614.393 150.513 -357.518 151.629 328.708 31.7139 -309.221 1.77354 -1633.34 PRESSAVG: 3449000 916.792 38.2915 -67.5632 38.2915 337.414 75.9966 -73.056 61.1296 -1193.15 GPRESSAVG: 3449000 912.174 26.8223 -76.1387 48.3154 336.72 80.7942 -74.9919 52.8972 -1201.01 TIMING: 3449000 CPU: 50255.2, 0.0229996/step Wall: 50255.2, 0.0229996/step, 24.3412 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3449000 6320.9047 12315.7539 4964.1599 247.9011 -113234.0740 1208.5754 1.0275 0.0000 35128.5103 -53047.2411 307.7742 -88175.7514 -52860.5779 308.9113 -12616.1061 -230.0792 456775.8307 20.3503 15.9606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3449000 WRITING COORDINATES TO DCD FILE AT STEP 3449000 WRITING COORDINATES TO RESTART FILE AT STEP 3449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3449000 FINISHED WRITING RESTART VELOCITIES SMD 3449100 -10.923 -5.80735 -28.8014 0 0 -108.246 PRESSURE: 3449100 -10987.5 227.662 -500.864 227.662 -12197.5 327.701 -505.887 321.49 -12603 GPRESSURE: 3449100 1497.66 140.431 -206.066 -50.5617 494.987 207.978 -243.049 260.142 -795.753 PRESSAVG: 3449100 824.717 -93.6792 -126.382 -93.6792 347.584 59.183 -131.296 54.3202 -1289.44 GPRESSAVG: 3449100 820.44 -90.7075 -119.622 -92.0177 343.181 63.87 -126.168 44.9098 -1282.72 ENERGY: 3449100 6351.9599 12267.5821 4980.0083 258.4182 -113567.3871 1556.6814 0.6644 0.0000 35098.5733 -53053.4994 307.5119 -88152.0728 -52866.6839 308.8460 -11929.3220 398.9648 455714.4488 -39.0457 -39.6982 SMD 3449200 -10.2652 -5.92193 -28.9441 0 0 -59.0256 PRESSURE: 3449200 -11522.9 10.0112 -211.901 10.0112 -12007.6 265.83 -219.411 263.127 -13336.9 GPRESSURE: 3449200 840.701 -65.8165 -116.54 39.6512 505.817 19.1256 -24.4948 152.419 -1294.17 PRESSAVG: 3449200 820.605 -76.4218 -68.7797 -76.4218 267.695 97.5152 -77.2717 93.2908 -1096.5 GPRESSAVG: 3449200 811.318 -64.2539 -65.282 -78.1477 269.162 99.7089 -82.8435 105.883 -1095.93 ENERGY: 3449200 6367.3878 12204.2277 5044.6811 266.3361 -113321.1890 1353.8040 0.3109 0.0000 35130.4518 -52953.9895 307.7912 -88084.4413 -52765.6480 308.5359 -12289.1305 17.4499 456263.4445 -2.7324 -5.1486 SMD 3449300 -10.4736 -5.59962 -29.0832 0 0 -11.0391 PRESSURE: 3449300 -11229.4 52.9294 -237.669 52.9294 -11439.5 -17.9917 -246.475 -17.6828 -12804 GPRESSURE: 3449300 1321.51 286.15 -106.057 175.035 927.116 -113.816 -41.5751 -236.143 -790.267 PRESSAVG: 3449300 859.213 4.60639 -130.295 4.60639 207.768 82.2915 -138.107 76.1653 -1119.1 GPRESSAVG: 3449300 862.552 7.09736 -139.29 2.19362 201.945 86.2573 -134.501 75.8044 -1126.3 ENERGY: 3449300 6397.6546 12185.3618 5007.1712 242.5552 -113686.2522 1674.4279 0.4000 0.0000 35238.5179 -52940.1637 308.7380 -88178.6815 -52754.7013 309.1657 -11824.2962 486.1196 454897.9863 -17.3744 -20.6006 SMD 3449400 -10.86 -5.79772 -28.8888 0 0 -78.9171 PRESSURE: 3449400 -11706.7 -313.274 -144.51 -313.274 -11881.5 213.724 -149.173 213.864 -14047.1 GPRESSURE: 3449400 379.02 -244.163 -94.3642 67.9032 86.4524 119.362 -155.041 261.456 -1912.67 PRESSAVG: 3449400 786.395 -1.10954 -135.914 -1.10954 435.187 8.09277 -143.056 6.59421 -1173.17 GPRESSAVG: 3449400 789.95 -5.57764 -132.336 0.415743 429.036 -2.70913 -144.423 7.86208 -1165.19 ENERGY: 3449400 6338.2284 12242.7651 5014.1855 244.5526 -113270.3258 1160.8431 0.5084 0.0000 35281.9668 -52987.2758 309.1186 -88269.2426 -52801.9834 309.1906 -12545.1062 -482.3993 456729.0853 16.1390 17.9313 SMD 3449500 -10.8547 -6.39849 -28.6575 0 0 -159.639 PRESSURE: 3449500 -11585.9 -108.413 24.4185 -108.413 -11902.4 283.653 24.5654 289.208 -13407.7 GPRESSURE: 3449500 489.741 112.128 123.196 -39.9609 393.963 265.246 35.0565 133.817 -1443.92 PRESSAVG: 3449500 737.356 18.046 -12.2023 18.046 325.455 -16.349 -13.533 -17.0538 -1014.13 GPRESSAVG: 3449500 730.129 11.6199 -15.2296 23.8857 340.692 -23.1274 -15.8216 -21.4196 -1013.6 ENERGY: 3449500 6329.7255 12274.3092 4996.3036 253.2762 -113338.5473 1242.7657 0.4836 0.0000 35163.1288 -53078.5547 308.0775 -88241.6835 -52883.9343 308.4466 -12298.6582 -186.7397 456204.3219 16.2270 19.0731 SMD 3449600 -11.0662 -6.2004 -28.5843 0 0 -185.42 PRESSURE: 3449600 -11237.9 66.1069 246.372 66.1069 -11682 23.5022 245.978 33.4457 -13001.2 GPRESSURE: 3449600 1116.89 6.00044 -14.8698 178.491 732.651 97.7453 130.211 53.0857 -837.849 PRESSAVG: 3449600 698.668 -18.993 -40.7959 -18.993 358.108 -14.3395 -41.983 -7.59115 -1157 GPRESSAVG: 3449600 700.258 -11.4682 -43.3111 -21.6505 354.771 -7.50743 -41.9552 -2.35997 -1150.47 ENERGY: 3449600 6281.2624 12143.6548 5015.9056 249.5945 -113452.3993 1427.8141 1.1894 0.0000 35235.7091 -53097.2693 308.7134 -88332.9784 -52915.2332 308.6843 -11973.6913 337.2293 455142.1033 -33.4065 -31.8147 SMD 3449700 -11.0516 -6.35634 -28.8264 0 0 -101.639 PRESSURE: 3449700 -11672.8 -13.1017 118.642 -13.1017 -12098.2 25.1084 112.908 25.7813 -13384.1 GPRESSURE: 3449700 716.9 251.179 -82.7842 242.36 72.943 84.8525 18.6752 15.1221 -1434.69 PRESSAVG: 3449700 675.719 33.2775 -19.038 33.2775 399.751 7.58538 -22.8868 14.8364 -1049.84 GPRESSAVG: 3449700 688.172 38.007 -16.09 31.9637 393.841 5.58174 -21.3121 18.263 -1056.58 ENERGY: 3449700 6334.6098 12197.5466 5003.6091 237.8922 -113542.5972 1404.6594 0.6949 0.0000 35300.4469 -53063.1383 309.2806 -88363.5852 -52882.3136 309.4314 -12385.0296 -214.9499 455609.1799 8.5432 8.4792 SMD 3449800 -10.9221 -6.2851 -28.8784 0 0 -83.9195 PRESSURE: 3449800 -11582.2 -179.201 304.852 -179.201 -12125.7 306.143 301.836 301.737 -13299.3 GPRESSURE: 3449800 718.719 -63.9717 264.588 2.72719 232.697 207.325 269.223 342.914 -1172.29 PRESSAVG: 3449800 755.491 89.1631 -15.6525 89.1631 364.453 -0.4725 -19.8376 -5.07869 -1115.25 GPRESSAVG: 3449800 758.887 88.6856 -10.1592 80.7738 362.471 -8.10883 -20.656 -12.5792 -1112.41 ENERGY: 3449800 6408.3271 12205.6120 5005.4924 250.5772 -113426.1450 1420.2691 0.7962 0.0000 35115.0657 -53020.0054 307.6564 -88135.0711 -52829.4040 308.9517 -12335.7197 -73.6232 456203.9238 1.5637 2.9842 SMD 3449900 -10.6521 -6.51983 -28.7455 0 0 -130.447 PRESSURE: 3449900 -12448.3 13.1388 17.555 13.1388 -12344.8 -82.7442 14.1166 -79.6791 -13503.6 GPRESSURE: 3449900 78.725 -39.6232 253.845 174.774 43.3326 -27.9903 47.2098 -2.29418 -1390.78 PRESSAVG: 3449900 634.051 36.7089 -24.593 36.7089 335.756 -3.67404 -26.7827 -6.24693 -934.704 GPRESSAVG: 3449900 626.429 37.982 -21.5877 41.6691 331.359 3.0445 -20.7469 -2.02029 -938.315 ENERGY: 3449900 6321.1703 12289.0028 4965.9491 254.9236 -113160.5420 980.7282 0.7387 0.0000 35268.5321 -53079.4972 309.0009 -88348.0293 -52888.3093 309.2210 -12765.5683 -422.9087 457376.5359 11.7008 6.4908 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3450000 -10.9349 -5.88617 -28.8807 0 0 -83.824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3450000 -11322.2 165.326 -279.346 165.326 -11708.5 163.337 -277.664 169.565 -13443.7 GPRESSURE: 3450000 1215.97 172.286 -116.5 70.18 486.46 103.965 -119.926 167.243 -1140.75 PRESSAVG: 3450000 699.59 112.773 -22.9626 112.773 316.852 33.673 -22.9831 39.8056 -1083.32 GPRESSAVG: 3450000 688.979 106.197 -27.7436 117.806 324.34 30.5847 -28.5952 34.1554 -1086.82 TIMING: 3450000 CPU: 50278.1, 0.0229402/step Wall: 50278.1, 0.0229402/step, 24.272 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3450000 6423.4385 12278.1162 4930.9608 247.9369 -113683.5199 1416.1927 1.9031 0.0000 35228.2698 -53156.7019 308.6482 -88384.9717 -52972.6851 309.0630 -12158.1165 187.2267 456818.3566 -22.2910 -24.4994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3450000 WRITING COORDINATES TO DCD FILE AT STEP 3450000 WRITING COORDINATES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART VELOCITIES SMD 3450100 -10.8982 -5.35847 -29.2244 0 -0 35.2109 PRESSURE: 3450100 -11565 -64.1614 -381.024 -64.1614 -11949.3 -291.984 -379.386 -284.741 -13251 GPRESSURE: 3450100 587.592 -57.0864 -123.632 18.0695 208.244 -279.905 -1.83334 -329.245 -1101.71 PRESSAVG: 3450100 767.937 42.74 -98.3148 42.74 339.516 62.79 -97.0252 69.5321 -1183.5 GPRESSAVG: 3450100 770.739 38.3902 -95.5585 52.8339 343.8 72.7422 -86.6401 69.7538 -1180.86 ENERGY: 3450100 6317.4535 12269.8144 5046.6769 217.9722 -113529.7070 1287.9208 1.4389 0.0000 35284.4401 -53103.9903 309.1403 -88388.4304 -52919.9109 309.0322 -12255.1170 -101.9581 456180.1209 -25.3482 -22.1068 SMD 3450200 -11.2811 -5.82621 -29.2041 0 -0 27.8433 PRESSURE: 3450200 -11150.1 264.145 -7.60502 264.145 -11766 -5.39609 -5.85269 -6.38739 -13707.2 GPRESSURE: 3450200 574.732 322.409 199.198 294.129 359.72 49.529 135.28 -31.269 -1307.52 PRESSAVG: 3450200 743.88 129.12 -154.275 129.12 416.524 -22.4674 -150.805 -20.3397 -1100.26 GPRESSAVG: 3450200 743.986 128.341 -147.505 117.593 410.986 -30.417 -152.85 -13.8919 -1095.16 ENERGY: 3450200 6339.6974 12253.4847 5017.5054 223.8903 -113282.7817 1146.2184 0.4504 0.0000 35278.2323 -53023.3029 309.0859 -88301.5352 -52837.9245 309.1435 -12207.7660 -124.3573 456068.8808 20.0472 19.9367 SMD 3450300 -11.1677 -5.98424 -28.5925 0 0 -184.988 PRESSURE: 3450300 -11166.7 493.49 -42.0099 493.49 -11977.1 -260.82 -41.1428 -268.782 -13661.6 GPRESSURE: 3450300 785.284 247.557 -140.02 436.938 302.25 -59.5313 -86.8272 -0.820626 -1476.09 PRESSAVG: 3450300 776.529 102.547 5.64879 102.547 393.521 41.433 8.17508 33.2864 -1138.21 GPRESSAVG: 3450300 780.821 104.759 -4.11514 106.275 394.463 47.0989 -2.31641 21.6625 -1140.72 ENERGY: 3450300 6319.9742 12175.4840 4983.5784 258.0880 -113383.5518 1251.4309 0.4988 0.0000 35363.2862 -53031.2115 309.8311 -88394.4977 -52841.3494 310.1564 -12268.4452 -129.5181 455700.7368 10.6142 11.5209 SMD 3450400 -10.8933 -5.95169 -28.3742 0 0 -261.169 PRESSURE: 3450400 -11809.8 136.342 -74.3136 136.342 -11482.3 -132.095 -76.6651 -128.369 -13307.9 GPRESSURE: 3450400 589.695 174.573 -55.5354 109.616 604.859 65.4824 108.668 145.145 -1047.95 PRESSAVG: 3450400 696.601 5.15836 -23.073 5.15836 502.658 -14.5 -25.3865 -16.6572 -1220.21 GPRESSAVG: 3450400 700.034 10.6808 -15.7246 -1.99272 504.198 -12.245 -31.0438 -10.7964 -1219.58 ENERGY: 3450400 6345.6564 12200.8867 5004.2705 230.9173 -113493.3779 1335.3560 1.0382 0.0000 35337.0018 -53038.2510 309.6008 -88375.2527 -52860.0230 309.8562 -12200.0221 48.8680 455307.6481 -6.9848 -5.1170 SMD 3450500 -11.1467 -5.93537 -28.5855 0 0 -188.116 PRESSURE: 3450500 -11937.3 68.0742 56.5851 68.0742 -11829.7 264.168 54.7981 270.446 -13109.7 GPRESSURE: 3450500 763.572 177.366 217.685 320.705 426.34 0.885882 246.519 115.507 -942.12 PRESSAVG: 3450500 655.757 87.4727 -28.6055 87.4727 498.361 85.8132 -29.523 92.3001 -1152.58 GPRESSAVG: 3450500 655.135 89.4576 -35.64 95.3436 501.675 78.7446 -12.2303 89.8111 -1152.57 ENERGY: 3450500 6353.7262 12215.5011 4978.9625 243.8486 -113683.0639 1309.4768 1.4066 0.0000 35496.4385 -53083.7037 310.9977 -88580.1422 -52896.4924 309.3415 -12292.2697 82.5974 454983.7345 0.5129 1.4142 SMD 3450600 -11.0816 -5.88901 -28.457 0 0 -233.085 PRESSURE: 3450600 -12076.2 311.058 -76.5157 311.058 -11620.4 247.662 -87.1623 252.191 -13691.4 GPRESSURE: 3450600 461.996 177.907 4.08065 301.571 669.124 186.833 -38.1252 286.748 -1555.16 PRESSAVG: 3450600 599.536 68.1787 -48.4713 68.1787 561.01 -14.4332 -54.5405 -9.44465 -1168.03 GPRESSAVG: 3450600 596.353 73.8548 -45.239 66.279 557.128 -13.1294 -58.1802 2.81343 -1174.32 ENERGY: 3450600 6379.2309 12180.4253 5038.9637 272.7804 -113401.7082 1243.5247 1.0494 0.0000 35267.2634 -53018.4705 308.9898 -88285.7339 -52834.2439 309.8669 -12462.6813 -141.3470 455710.3122 -2.4947 -6.9456 SMD 3450700 -11.2446 -5.7255 -28.5721 0 0 -193.46 PRESSURE: 3450700 -11542.5 97.9312 74.4833 97.9312 -11376.2 59.6925 68.9582 62.8338 -13813.5 GPRESSURE: 3450700 619.084 -21.7114 -3.99603 -55.271 499.819 16.8651 25.7813 30.2945 -1437.66 PRESSAVG: 3450700 727.777 6.08425 -11.3483 6.08425 611.194 111.132 -18.7587 113.246 -1293.85 GPRESSAVG: 3450700 722.242 2.09613 -12.5513 1.72931 609.259 113.394 -11.9364 100.074 -1284.34 ENERGY: 3450700 6412.5611 12254.6496 4994.3927 238.4892 -113162.4373 1054.8269 0.4931 0.0000 35180.6800 -53026.3447 308.2312 -88207.0246 -52845.1550 309.8022 -12244.0894 -106.2511 456015.1431 15.0413 15.7194 SMD 3450800 -10.8274 -5.72339 -28.8221 0 0 -106.977 PRESSURE: 3450800 -11795.5 153.654 -118.574 153.654 -11287.3 127.731 -124.667 121.32 -12926.4 GPRESSURE: 3450800 568.115 219.665 -181.502 331.397 611.462 159.857 -160.583 100.768 -745.704 PRESSAVG: 3450800 599.704 176.451 -10.4327 176.451 615.318 59.9406 -15.4741 57.7848 -1205.84 GPRESSAVG: 3450800 599.368 163.916 -13.2995 183.246 615.419 59.2122 -13.1704 60.02 -1204.05 ENERGY: 3450800 6408.9652 12163.5247 4959.2135 264.9082 -113177.9032 1163.5702 0.8128 0.0000 35258.3725 -52958.5362 308.9119 -88216.9087 -52774.2602 309.7097 -12003.0691 144.6246 455013.4200 3.0595 3.5778 SMD 3450900 -10.5985 -5.78052 -29.1794 0 -0 16.8235 PRESSURE: 3450900 -11523.3 161.797 -252.456 161.797 -11669.9 -221.953 -259.749 -223.696 -13288.7 GPRESSURE: 3450900 845.78 228.225 -189.702 281.536 425.89 -119.019 -209.469 -151 -1154.5 PRESSAVG: 3450900 609.218 191.852 104.596 191.852 535.031 64.0775 95.7173 61.6904 -1137.65 GPRESSAVG: 3450900 618.113 200.511 106.736 193.272 543.944 79.9793 83.4236 59.7112 -1141.42 ENERGY: 3450900 6358.6609 12338.0275 4935.0611 249.9791 -113557.5153 1487.2475 1.0521 0.0000 35239.5225 -52947.9646 308.7468 -88187.4870 -52766.0843 309.6280 -12160.6582 39.0569 454609.2886 2.1989 6.8794 SMD 3451000 -11.3209 -5.64523 -28.6244 0 0 -176.336 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3451000 -11123.9 127.865 26.9032 127.865 -11555.2 256.072 29.4119 260.355 -13097.8 GPRESSURE: 3451000 1143.9 239.443 33.8797 163.584 738.854 158.152 38.8247 65.9392 -950.516 PRESSAVG: 3451000 681.86 126.305 -17.2735 126.305 583.849 111.63 -18.2922 110.962 -1257.57 GPRESSAVG: 3451000 677.88 126.763 -18.8128 125.292 576.751 94.6094 -10.8058 111.819 -1257.42 TIMING: 3451000 CPU: 50301.1, 0.022963/step Wall: 50301.1, 0.022963/step, 24.2897 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3451000 6336.5921 12025.0164 5028.3061 243.2306 -113445.3438 1315.0236 0.6760 0.0000 35640.6824 -52855.8166 312.2615 -88496.4989 -52672.1840 310.7452 -11925.6452 310.7446 454201.2493 2.7136 -0.9302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3451000 WRITING COORDINATES TO DCD FILE AT STEP 3451000 WRITING COORDINATES TO RESTART FILE AT STEP 3451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3451000 FINISHED WRITING RESTART VELOCITIES SMD 3451100 -11.7443 -5.81338 -28.4322 0 0 -243.441 PRESSURE: 3451100 -11113.1 39.5542 -214.015 39.5542 -12006.6 213.176 -208.023 219.934 -14059.1 GPRESSURE: 3451100 413.612 -2.83813 -143.73 -85.4164 587.932 291.505 -77.9765 121.617 -1782.32 PRESSAVG: 3451100 652.543 238.167 22.3309 238.167 596.492 106.216 27.4744 111.046 -1211.48 GPRESSAVG: 3451100 646.738 237.621 20.207 222.953 594.094 108.605 31.6701 108.776 -1204.4 ENERGY: 3451100 6386.5453 12359.4611 4988.6613 251.5944 -113158.7209 1110.7480 0.4999 0.0000 35293.5167 -52767.6943 309.2198 -88061.2110 -52586.9405 309.9900 -12392.9109 -260.2576 455033.3061 12.5183 12.1436 SMD 3451200 -11.6553 -5.56338 -28.6589 0 0 -165.061 PRESSURE: 3451200 -11019.7 32.6717 -133.001 32.6717 -11787.4 -104.403 -129.478 -101.241 -12930 GPRESSURE: 3451200 1034.74 -101.911 -55.4882 48.0411 549.091 -95.4038 -50.2334 -8.47633 -880.702 PRESSAVG: 3451200 680.334 121.948 -92.5668 121.948 410.227 7.29962 -85.9331 12.5415 -1170.41 GPRESSAVG: 3451200 687.81 122.743 -87.5838 137.796 405.42 0.842815 -86.1977 20.2183 -1174.83 ENERGY: 3451200 6376.8081 12213.4369 4984.7276 255.2933 -113237.2318 1304.1352 0.1711 0.0000 35415.8984 -52686.7613 310.2921 -88102.6597 -52502.7581 310.4029 -11912.3883 234.3776 455438.3571 -26.6173 -27.1992 LDB: ============= START OF LOAD BALANCING ============== 50313.3 LDB: ============== END OF LOAD BALANCING =============== 50313.3 SMD 3451300 -11.5539 -5.65581 -29.0567 0 0 -27.1907 PRESSURE: 3451300 -12002.3 -77.0601 75.2043 -77.0601 -12383.5 67.1864 72.719 60.0537 -13602.7 GPRESSURE: 3451300 243.291 -134.739 -26.3497 -71.2333 9.15611 31.6333 109.799 2.85696 -1410.61 PRESSAVG: 3451300 752.972 56.4524 60.047 56.4524 375.736 21.6235 63.9336 22.8494 -1143.2 GPRESSAVG: 3451300 747.963 61.808 61.3675 47.0747 376.916 24.0167 47.4208 16.6893 -1147.72 ENERGY: 3451300 6447.3768 12339.5918 4984.8155 248.6941 -113256.7270 1098.2817 0.6215 0.0000 35438.1494 -52699.1963 310.4870 -88137.3457 -52513.5657 311.3180 -12662.8313 -386.0532 455289.0683 -4.8305 -7.6143 LDB: ============= START OF LOAD BALANCING ============== 50315.6 LDB: TIME 50315.6 LOAD: AVG 1.51275 MAX 1.53721 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23044 LDB: TIME 50315.6 LOAD: AVG 1.51275 MAX 1.53721 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23044 LDB: ============== END OF LOAD BALANCING =============== 50315.6 SMD 3451400 -11.0925 -5.67863 -29.4294 0 -0 101.933 PRESSURE: 3451400 -11769.9 -13.1125 -112.976 -13.1125 -12282.2 9.2589 -120.816 0.670798 -13374 GPRESSURE: 3451400 497.681 -77.7066 -84.9674 -162.88 90.3973 -31.3332 -101.354 19.6325 -875.978 PRESSAVG: 3451400 785.713 -43.896 -21.5755 -43.896 525.343 22.5537 -27.9843 12.758 -1316.12 GPRESSAVG: 3451400 796.935 -45.1955 -33.0285 -38.7631 520.885 16.5586 -21.5083 17.8624 -1316.2 ENERGY: 3451400 6437.6166 12206.7506 5014.8072 271.9002 -113495.3297 1396.4684 0.6795 0.0000 35429.9089 -52737.1982 310.4148 -88167.1071 -52553.7852 310.9183 -12475.3747 -95.9666 454208.7869 -1.6898 0.5412 SMD 3451500 -11.2372 -5.63562 -29.4266 0 -0 100.591 PRESSURE: 3451500 -11265.7 -218.434 130.792 -218.434 -10808.7 -162.721 128.788 -166.033 -12750.7 GPRESSURE: 3451500 1057.82 -25.5883 141.204 -33.8013 944.322 -187.72 188.021 78.1089 -584.644 PRESSAVG: 3451500 633.707 -63.3144 -7.41583 -63.3144 462.328 -54.1607 -11.8947 -55.756 -1162.88 GPRESSAVG: 3451500 623.738 -66.2795 6.62058 -65.8922 463.153 -43.2276 -18.0715 -57.1987 -1160.47 ENERGY: 3451500 6373.5881 12296.9544 5026.2014 236.4149 -113618.0831 1449.0126 0.9256 0.0000 35414.0463 -52820.9399 310.2758 -88234.9862 -52641.0225 310.3057 -11608.3621 472.4995 454136.7538 -22.2814 -24.5267 SMD 3451600 -11.227 -5.90702 -28.9523 0 0 -64.5192 PRESSURE: 3451600 -11911.1 3.82082 81.1501 3.82082 -11463.4 -97.2816 76.7441 -101.069 -13087.9 GPRESSURE: 3451600 543.899 -24.6204 150.659 238.459 278.529 97.6623 300.026 154.851 -1072.34 PRESSAVG: 3451600 568.55 58.7531 4.63695 58.7531 522.011 -15.4819 3.92507 -17.9815 -1064.13 GPRESSAVG: 3451600 568.383 55.0473 4.07137 66.4602 526.199 -12.5452 14.613 -10.4746 -1065.54 ENERGY: 3451600 6369.8052 12281.8644 4999.5426 262.9140 -113135.3562 965.4188 1.3388 0.0000 35339.4055 -52915.0669 309.6219 -88254.4724 -52726.4969 310.4573 -12154.1357 -83.3050 455531.1570 8.8105 9.6810 SMD 3451700 -11.0969 -5.56894 -29.5067 0 -0 127.744 PRESSURE: 3451700 -11994.6 77.3998 67.3662 77.3998 -11361.9 -230.053 59.6596 -230.293 -13296.5 GPRESSURE: 3451700 628.36 48.0388 58.2239 102.601 635.549 -144.736 12.1768 -4.72003 -1164.16 PRESSAVG: 3451700 561.563 44.5872 20.5323 44.5872 516.799 60.6557 14.2542 58.6284 -1085.97 GPRESSAVG: 3451700 570.807 51.8649 14.6873 40.5784 514.651 57.8495 10.3335 52.6626 -1076.91 ENERGY: 3451700 6299.2578 12333.8596 5027.1825 247.1156 -113634.8784 1328.0066 0.9304 0.0000 35371.0212 -53027.5047 309.8989 -88398.5259 -52840.0255 309.4578 -12217.6741 33.2491 455040.1852 -2.5360 2.8479 SMD 3451800 -11.5056 -5.34298 -29.3393 0 -0 69.2523 PRESSURE: 3451800 -11281 -121.508 256.409 -121.508 -11399.3 123.043 251.164 120.824 -12930.3 GPRESSURE: 3451800 930.834 -246.655 158.319 35.3696 580.439 46.4162 221.966 -31.9817 -1138.1 PRESSAVG: 3451800 552.567 60.9659 108.446 60.9659 643.097 50.4052 101.903 51.0612 -1161.37 GPRESSAVG: 3451800 545.003 58.7455 110.241 58.7825 649.498 50.9079 102.431 51.3982 -1173.36 ENERGY: 3451800 6322.1671 12342.6369 5028.2108 247.0882 -113395.4656 1246.1065 0.2734 0.0000 35234.1427 -52974.8400 308.6996 -88208.9827 -52791.3481 309.4663 -11870.1802 124.3895 455404.0024 11.4317 7.0480 SMD 3451900 -11.8857 -5.55573 -28.841 0 0 -104.212 PRESSURE: 3451900 -12503.8 -38.716 157.337 -38.716 -11890.4 -50.6982 148.516 -58.488 -13414.3 GPRESSURE: 3451900 368.693 66.7111 111.706 5.12015 415.002 117.717 207.267 -106.626 -1526.19 PRESSAVG: 3451900 559.989 -44.0257 114.139 -44.0257 516.715 18.1839 108.367 17.7042 -1127.92 GPRESSAVG: 3451900 565.282 -44.8496 116.125 -44.8474 518.835 17.5222 111.042 18.8243 -1133.34 ENERGY: 3451900 6448.5616 12142.1891 5057.7814 235.5826 -113261.3418 1087.2280 0.8834 0.0000 35359.4679 -52929.6477 309.7977 -88289.1156 -52738.1275 309.5992 -12602.8154 -247.4998 456181.2354 -17.0736 -16.4063 SMD 3452000 -11.6077 -6.08355 -28.2169 0 0 -321.375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3452000 -11714.1 -70.635 -234.085 -70.635 -11389.4 -1.88776 -236.558 -5.87589 -12806.7 GPRESSURE: 3452000 898.187 207.171 -78.7301 28.1753 952.805 -61.8832 -131.47 -103.44 -626.321 PRESSAVG: 3452000 559.561 -83.0668 26.0087 -83.0668 533.143 -1.40213 20.9863 -9.58727 -1116.52 GPRESSAVG: 3452000 550.171 -78.1539 25.3082 -76.3438 531.495 -5.62676 31.3192 -23.7345 -1104.87 TIMING: 3452000 CPU: 50324.1, 0.0230186/step Wall: 50324.1, 0.0230186/step, 24.3422 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3452000 6436.6010 12300.5399 5026.3391 244.5585 -113255.8782 1254.0373 0.5563 0.0000 34972.7919 -53020.4543 306.4099 -87993.2462 -52842.0079 308.7281 -11970.0875 408.2239 455826.6937 -7.9397 -7.7354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3452000 WRITING COORDINATES TO DCD FILE AT STEP 3452000 WRITING COORDINATES TO RESTART FILE AT STEP 3452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3452000 FINISHED WRITING RESTART VELOCITIES SMD 3452100 -11.5742 -6.20256 -28.3807 0 0 -264.819 PRESSURE: 3452100 -11973.9 36.6355 -209.643 36.6355 -11558.8 -273.74 -214.17 -283.664 -13219.3 GPRESSURE: 3452100 264.901 146.091 -74.1054 34.1733 721.586 -145.034 -73.5454 -242.468 -1128.76 PRESSAVG: 3452100 570.188 -111.717 -24.2028 -111.717 704.943 36.4121 -26.556 28.1401 -1264.97 GPRESSAVG: 3452100 577.147 -108.173 -25.5911 -115.12 693.513 43.2078 -49.5105 29.8353 -1271.15 ENERGY: 3452100 6436.1781 12212.1196 5017.0887 252.6666 -113780.4966 1486.1109 1.4106 0.0000 35282.5727 -53092.3494 309.1240 -88374.9221 -52903.0833 309.6651 -12250.6589 -47.4237 455130.2177 3.3884 -0.1649 SMD 3452200 -11.6285 -5.86244 -29.4331 0 -0 100.423 PRESSURE: 3452200 -11764 60.0839 -32.8301 60.0839 -12128.8 -74.7981 -38.9399 -82.3791 -13274.8 GPRESSURE: 3452200 519.214 122.132 -83.3637 155.542 231.353 -36.6943 74.3386 18.8911 -1426.45 PRESSAVG: 3452200 636.158 62.5091 -29.0102 62.5091 568.687 16.1407 -35.4078 9.26432 -1239.16 GPRESSAVG: 3452200 632.911 54.8159 -28.7386 68.1646 578.207 20.732 -32.534 15.1337 -1242.35 ENERGY: 3452200 6403.4885 12286.2051 5050.8123 232.3532 -113509.7569 1251.1835 1.6949 0.0000 35230.6128 -53053.4066 308.6687 -88284.0194 -52867.2910 309.1082 -12389.2082 -225.2940 455914.8423 -11.4391 -10.4114 SMD 3452300 -11.9857 -5.67499 -29.2942 0 -0 51.8422 PRESSURE: 3452300 -11361.9 -233.807 -24.3035 -233.807 -11471.1 -31.4265 -24.287 -39.047 -12741.6 GPRESSURE: 3452300 695.855 -150.903 92.5764 -47.9726 801.492 -74.4366 11.6473 -157.954 -989.434 PRESSAVG: 3452300 565.152 63.3277 -49.6558 63.3277 564.672 77.9103 -52.2137 69.9553 -1113.51 GPRESSAVG: 3452300 579.921 64.5146 -44.9881 53.8296 561.905 70.6978 -37.7267 69.0452 -1115.72 ENERGY: 3452300 6391.9308 12207.7558 5037.4577 234.1396 -113644.6818 1453.2688 0.6093 0.0000 35254.3739 -53065.1459 308.8769 -88319.5198 -52880.3785 309.2291 -11858.2061 169.3042 455576.5100 5.4391 8.7027 SMD 3452400 -12.1657 -5.31615 -28.8539 0 0 -101.462 PRESSURE: 3452400 -11790.7 80.7734 -40.8798 80.7734 -11608.5 133.108 -35.1169 129.879 -13235.6 GPRESSURE: 3452400 587.444 241.959 16.6836 80.4565 631.258 -34.7653 -7.9242 65.9374 -1133.32 PRESSAVG: 3452400 498.071 23.8808 14.8694 23.8808 579.059 40.5663 16.8385 35.8939 -1022.03 GPRESSAVG: 3452400 489.854 23.2707 16.7046 31.9319 572.444 29.2196 1.74602 38.1745 -1017.71 ENERGY: 3452400 6426.4249 12370.1807 5023.2974 252.7654 -113601.1648 1259.0953 1.3849 0.0000 35198.5454 -53069.4706 308.3878 -88268.0160 -52878.1973 308.9933 -12211.6134 28.4596 455637.8435 18.3664 14.8622 SMD 3452500 -12.3643 -6.02894 -28.943 0 0 -70.863 PRESSURE: 3452500 -12174 3.43561 61.1323 3.43561 -12063.1 282.816 69.8361 269.939 -13877.8 GPRESSURE: 3452500 585.443 140.942 29.4121 37.553 276.494 416.508 32.8604 247.471 -1528.29 PRESSAVG: 3452500 630.591 -12.7142 -52.6663 -12.7142 562.142 172.545 -45.8436 165.099 -1130.2 GPRESSAVG: 3452500 633.632 -15.637 -65.9329 -21.9981 570.209 183.677 -38.8391 164.925 -1128.61 ENERGY: 3452500 6382.9030 12369.2226 4990.6962 228.8770 -113811.3995 1447.5289 1.4633 0.0000 35280.5198 -53110.1887 309.1060 -88390.7086 -52922.8396 309.7382 -12704.9450 -222.1161 455120.8576 20.8454 25.0755 SMD 3452600 -12.1409 -6.12938 -29.0168 0 0 -45.563 PRESSURE: 3452600 -11880.7 -134.821 109.961 -134.821 -12012 470.239 115.34 463.608 -12971.5 GPRESSURE: 3452600 360.899 53.0263 68.5594 42.3145 -145.471 305.752 161.171 409.502 -987.58 PRESSAVG: 3452600 641.313 82.2275 140.91 82.2275 636.502 157.862 146.623 148.422 -1087.05 GPRESSAVG: 3452600 633.376 79.1757 128.371 80.9743 639.719 154.306 151.437 149.49 -1085.08 ENERGY: 3452600 6423.3407 12224.0473 4979.1824 252.4773 -113562.9689 1188.1065 1.8317 0.0000 35368.0782 -53125.9049 309.8731 -88493.9830 -52932.6848 309.7685 -12288.0635 -257.3838 456051.7238 63.5893 62.6721 SMD 3452700 -11.9047 -5.82955 -28.9932 0 0 -54.1331 PRESSURE: 3452700 -11296.8 20.2978 -387.508 20.2978 -11270.5 366.424 -385.168 369.69 -13066.6 GPRESSURE: 3452700 845.345 -17.7225 -252.628 35.9837 512.912 236.295 -122.49 339.325 -885.084 PRESSAVG: 3452700 576.268 77.7329 -70.907 77.7329 390.031 123.523 -66.1065 119.48 -1000.77 GPRESSAVG: 3452700 576.47 87.3007 -54.6401 73.4777 384.179 121.712 -68.6027 113.015 -1010.12 ENERGY: 3452700 6308.7746 12250.5065 5030.7533 253.0882 -113827.1676 1563.5638 1.3469 0.0000 35277.3471 -53141.7872 309.0782 -88419.1343 -52954.9448 308.8074 -11877.9900 157.7244 455386.0121 -11.4891 -16.4898 SMD 3452800 -11.6434 -6.0928 -28.7154 0 0 -150.973 PRESSURE: 3452800 -11671 230.926 -388.489 230.926 -11489.9 -125.87 -391.05 -124.496 -13907.7 GPRESSURE: 3452800 590.342 171.246 -266.671 91.5914 375.255 -165.295 -393.099 55.6933 -1594.27 PRESSAVG: 3452800 712.12 63.2983 -76.6677 63.2983 424.127 53.9188 -76.5925 57.5259 -1099.75 GPRESSAVG: 3452800 707.802 60.9945 -70.504 63.9751 429.76 50.6613 -83.1162 60.8477 -1090.25 ENERGY: 3452800 6476.0651 12261.4976 4999.8041 235.5155 -113374.4698 1330.3879 1.3723 0.0000 34991.8235 -53078.0039 306.5766 -88069.8274 -52893.7201 308.9257 -12356.1839 -209.5573 455734.7285 12.1674 15.7693 SMD 3452900 -11.6914 -6.33833 -28.6513 0 0 -173.591 PRESSURE: 3452900 -10832.7 560.003 -265.67 560.003 -11639.9 -61.5986 -268.998 -62.3196 -12717.3 GPRESSURE: 3452900 943.567 317.977 -28.1259 297.84 329.432 -91.4329 -244.181 2.87389 -1030.32 PRESSAVG: 3452900 754.529 63.3976 -103.852 63.3976 398.059 -82.4313 -104.893 -81.0959 -1158.9 GPRESSAVG: 3452900 755.394 54.1023 -115.766 79.0832 400.708 -66.0623 -108.339 -79.2445 -1157.57 ENERGY: 3452900 6396.6249 12213.5836 5033.6927 261.6702 -113252.2255 1129.8196 0.5167 0.0000 35219.5923 -52996.7254 308.5722 -88216.3177 -52813.3582 309.1599 -11729.9516 80.8922 455568.7365 -2.1048 -0.4886 SMD 3453000 -11.8344 -6.26426 -28.9152 0 0 -82.2683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3453000 -11440 -7.18868 -1.84677 -7.18868 -11382.8 53.5009 -6.42475 50.7435 -13053.3 GPRESSURE: 3453000 961.172 -350.993 -2.66373 43.1905 907.831 184.556 32.1018 42.6458 -978.038 PRESSAVG: 3453000 696.175 81.6862 -84.4878 81.6862 393.665 8.07841 -88.6644 8.19666 -1173.58 GPRESSAVG: 3453000 705.677 81.4159 -71.4478 75.9964 400.934 -5.61554 -79.4859 11.7696 -1179.93 TIMING: 3453000 CPU: 50347.2, 0.0230595/step Wall: 50347.2, 0.0230595/step, 24.379 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3453000 6399.8186 12294.9660 4971.4165 234.6859 -113645.1706 1365.9068 0.6407 0.0000 35392.5467 -52985.1893 310.0875 -88377.7360 -52802.0962 309.5753 -11958.7115 296.9885 454256.7830 -27.9127 -24.4390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3453000 WRITING COORDINATES TO DCD FILE AT STEP 3453000 WRITING COORDINATES TO RESTART FILE AT STEP 3453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3453000 FINISHED WRITING RESTART VELOCITIES SMD 3453100 -11.5847 -6.02905 -29.1311 0 0 -7.62216 PRESSURE: 3453100 -12067.4 327.557 -52.3093 327.557 -12187 -89.0488 -58.6564 -98.3842 -13431.2 GPRESSURE: 3453100 423.669 122.551 -243.146 116.904 135.021 163.967 -15.7619 88.1052 -1351.86 PRESSAVG: 3453100 638.745 12.6204 -57.6709 12.6204 537.685 -26.7906 -62.1557 -31.3497 -1215.81 GPRESSAVG: 3453100 633.465 17.1975 -57.4614 13.0672 535.09 -23.4535 -54.6369 -30.9553 -1210.09 ENERGY: 3453100 6331.3797 12392.0951 5010.4341 250.2485 -113367.4633 1122.2337 1.8571 0.0000 35269.5931 -52989.6220 309.0102 -88259.2151 -52806.2904 309.7915 -12561.8761 -264.3916 455287.2667 -13.1280 -13.8465 SMD 3453200 -11.7364 -5.75734 -28.7544 0 0 -138.828 PRESSURE: 3453200 -11763.5 197.392 -134.163 197.392 -11997.5 270.331 -142.911 271.048 -12751.6 GPRESSURE: 3453200 541.138 137.992 -200.184 257.239 662.961 385.031 -5.58938 275.875 -661.689 PRESSAVG: 3453200 550.812 63.0067 -73.8058 63.0067 556.296 -14.8306 -82.7529 -18.937 -1159.72 GPRESSAVG: 3453200 554.593 72.8577 -75.0284 51.7527 550.276 -14.0697 -89.1479 -16.8754 -1159.83 ENERGY: 3453200 6370.5186 12285.1450 5037.8813 253.9863 -113726.4429 1575.6633 1.0563 0.0000 35258.2412 -52943.9510 308.9108 -88202.1921 -52761.5216 309.8821 -12170.8494 180.8034 454597.2512 -17.5385 -18.3220 SMD 3453300 -11.9011 -5.83521 -28.7197 0 0 -151.204 PRESSURE: 3453300 -12382.6 417.32 -132.244 417.32 -12139.3 77.8256 -135.371 84.0989 -13489.9 GPRESSURE: 3453300 489.521 567.07 112.468 368.971 620.146 47.7561 0.496419 130.488 -955.257 PRESSAVG: 3453300 678.784 164.992 -35.1276 164.992 559.346 93.7343 -40.5045 96.2343 -1207.39 GPRESSAVG: 3453300 670.78 162.653 -35.3841 161.562 569.094 85.7537 -43.2088 90.5938 -1206.93 ENERGY: 3453300 6404.3701 12277.8770 4985.1058 259.2262 -113536.6164 1239.5339 1.2562 0.0000 35427.4596 -52941.7877 310.3934 -88369.2473 -52751.5804 310.2640 -12670.6090 51.4701 454537.0358 10.2471 10.9822 SMD 3453400 -11.8951 -6.12491 -28.7348 0 0 -146.336 PRESSURE: 3453400 -11519.7 -297.563 20.199 -297.563 -12110.7 -74.3291 24.0738 -68.1447 -13070.5 GPRESSURE: 3453400 774.255 -63.3102 24.4583 -136.555 186.684 -158.355 -43.9795 -81.5489 -1024.54 PRESSAVG: 3453400 599.154 87.4397 -13.7933 87.4397 524.871 76.9024 -12.6703 83.0353 -1211.15 GPRESSAVG: 3453400 598.732 82.4222 -9.42789 96.746 514.264 91.6267 -16.655 76.6135 -1212.07 ENERGY: 3453400 6277.2755 12507.1386 5018.7232 258.6839 -113108.1975 856.9749 1.8564 0.0000 35252.6200 -52934.9249 308.8615 -88187.5450 -52744.0562 309.3847 -12233.6536 -21.1992 454771.1546 -29.0408 -33.0242 SMD 3453500 -11.4856 -5.81071 -28.5769 0 0 -201.524 PRESSURE: 3453500 -11843.8 220.8 -365.667 220.8 -11805 -246.208 -361.188 -238.466 -13335.4 GPRESSURE: 3453500 633.935 219.73 -127.271 129.216 498.267 -95.6535 -58.9978 -102.382 -1490.9 PRESSAVG: 3453500 649.808 40.6319 -71.51 40.6319 542.944 -24.3701 -65.7555 -20.168 -1208.36 GPRESSAVG: 3453500 652.276 43.0195 -93.8729 43.0157 543.577 -30.9825 -58.5148 -10.743 -1211.49 ENERGY: 3453500 6465.1545 12220.0609 4995.1831 244.5466 -113009.0061 921.0637 1.5710 0.0000 35088.8815 -53072.5448 307.4270 -88161.4263 -52882.9642 308.8271 -12328.0779 -119.5664 454189.8943 -5.2034 -5.2139 SMD 3453600 -11.1603 -5.51666 -29.0679 0 0 -31.3032 PRESSURE: 3453600 -12527.1 -11.7942 136.767 -11.7942 -12218.9 105.401 129.61 114.006 -13814.4 GPRESSURE: 3453600 95.926 -96.2448 207.084 -35.5309 109.577 60.9142 215.456 1.51921 -1735.4 PRESSAVG: 3453600 659.544 88.5309 -49.908 88.5309 481.636 20.8087 -49.5749 28.9004 -1252.76 GPRESSAVG: 3453600 664.086 82.458 -37.8703 94.0725 482.183 29.2557 -49.5326 22.5772 -1255.73 ENERGY: 3453600 6370.6171 12289.8341 5022.4418 248.2553 -112869.8489 726.7079 1.3238 0.0000 35221.5070 -52989.1620 308.5889 -88210.6690 -52802.3856 309.2296 -12853.4762 -509.9650 454952.2077 -37.1923 -36.4881 SMD 3453700 -11.3677 -5.43691 -29.334 0 -0 60.7865 PRESSURE: 3453700 -11001.1 147.971 131.41 147.971 -11256.7 -55.605 126.597 -55.5134 -12494.1 GPRESSURE: 3453700 1389.6 149.953 113.948 180.439 971.303 -60.0632 151.202 -97.623 -517.586 PRESSAVG: 3453700 573.694 95.1894 -45.2697 95.1894 514.531 54.3506 -53.4996 58.4996 -1130.75 GPRESSAVG: 3453700 559.038 92.0847 -46.6414 95.9073 514.114 48.185 -58.3359 68.0098 -1125.43 ENERGY: 3453700 6382.9568 12286.6867 5079.8532 247.1894 -113412.3816 1379.9430 1.5568 0.0000 35138.5630 -52895.6326 307.8622 -88034.1956 -52725.0132 309.0779 -11583.9891 614.4391 454345.8841 -14.1739 -17.4245 SMD 3453800 -11.8825 -5.67221 -29.0258 0 0 -46.6042 PRESSURE: 3453800 -11741.5 -226.313 -389.795 -226.313 -11482.8 71.4423 -400.459 71.4421 -13752.2 GPRESSURE: 3453800 521.785 -180.787 -152.989 19.1712 649.594 125.611 -22.8806 178.946 -1424.43 PRESSAVG: 3453800 618.418 -1.78498 -87.2976 -1.78498 556.929 57.9114 -94.5601 61.8966 -1149.33 GPRESSAVG: 3453800 623.725 3.06136 -87.3898 -2.1921 556.54 59.2475 -93.8426 59.8482 -1146.99 ENERGY: 3453800 6346.5647 12378.7766 5061.7711 253.7927 -113911.2749 1526.3219 2.1928 0.0000 35463.4870 -52878.3680 310.7090 -88341.8550 -52686.7096 310.1617 -12325.4996 -84.3489 454335.6322 8.6726 11.0910 SMD 3453900 -11.9803 -6.15554 -28.9421 0 0 -76.0486 PRESSURE: 3453900 -11768 -191.586 -767.949 -191.586 -11445.8 113.764 -783.585 123.855 -13628.3 GPRESSURE: 3453900 573.671 -199.521 -417.886 -52.0092 535.604 -62.9031 -368.69 45.3813 -1324.63 PRESSAVG: 3453900 769.027 39.8538 -161.289 39.8538 527.724 142.172 -175.215 144.802 -1333.3 GPRESSAVG: 3453900 770.768 46.7035 -162.539 30.7404 516.099 145.752 -163.205 139.711 -1334.24 ENERGY: 3453900 6281.5900 12296.6510 5034.9230 238.2206 -113390.1226 1112.4055 2.2639 0.0000 35542.4705 -52881.5980 311.4010 -88424.0685 -52689.0390 309.8054 -12280.6888 -71.7838 454220.4827 -12.1845 -15.7899 SMD 3454000 -11.6696 -6.36668 -28.7906 0 0 -129.028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3454000 -10802 -102.361 -310.572 -102.361 -11505 28.3759 -320.018 40.0764 -12938.9 GPRESSURE: 3454000 1288.53 -80.7452 -98.6318 -154.358 552.1 54.794 -163.012 29.2748 -854.15 PRESSAVG: 3454000 733.606 99.3023 -136.433 99.3023 511.449 103.689 -148.174 110.235 -1137.14 GPRESSAVG: 3454000 735.2 89.542 -132.552 102.479 518.78 102.328 -153.754 105.338 -1142.04 TIMING: 3454000 CPU: 50370.3, 0.0231207/step Wall: 50370.3, 0.0231207/step, 24.4373 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3454000 6305.3849 12380.6042 5021.3526 255.6869 -113508.9298 1419.3225 1.2711 0.0000 35231.9226 -52893.3851 308.6802 -88125.3077 -52708.0015 309.9400 -11748.6191 328.8253 454896.5416 35.9712 37.3138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3454000 WRITING COORDINATES TO DCD FILE AT STEP 3454000 WRITING COORDINATES TO RESTART FILE AT STEP 3454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3454000 FINISHED WRITING RESTART VELOCITIES SMD 3454100 -11.481 -6.19104 -28.911 0 0 -87.5516 PRESSURE: 3454100 -11960.5 -5.21229 -200.684 -5.21229 -11825.1 -27.0814 -205.725 -14.494 -13314.9 GPRESSURE: 3454100 213.487 -22.2151 -136.399 -2.32739 288.985 0.371498 69.8516 -44.3001 -1231.34 PRESSAVG: 3454100 766.647 12.5932 -113.296 12.5932 413.397 111.647 -119.942 123.627 -1211.17 GPRESSAVG: 3454100 767.041 11.5702 -117.628 15.946 418.271 110.055 -116.359 124.316 -1211.56 ENERGY: 3454100 6377.2866 12301.5502 4982.6268 244.4686 -113256.7374 1030.7509 1.7439 0.0000 35426.8837 -52891.4266 310.3883 -88318.3103 -52701.0527 309.8287 -12366.8426 -242.9554 455188.8948 -10.3759 -8.7487 SMD 3454200 -11.6859 -6.1539 -28.838 0 0 -113.261 PRESSURE: 3454200 -11218 -10.5013 147.669 -10.5013 -11393 -63.2174 146.521 -57.6241 -13042.3 GPRESSURE: 3454200 862.729 -98.8563 159.273 -35.1002 835.006 84.1131 180.288 61.2711 -961.82 PRESSAVG: 3454200 658.006 108.026 -59.3795 108.026 363.964 70.9775 -61.1726 82.4636 -1127.85 GPRESSAVG: 3454200 648.311 121.542 -61.8874 102.138 370.738 55.8133 -72.2259 94.1848 -1117.99 ENERGY: 3454200 6375.6336 12401.8707 5042.5028 228.2478 -113632.2157 1341.9692 1.7110 0.0000 35359.4115 -52880.8690 309.7972 -88240.2806 -52694.6487 309.5917 -11884.4415 245.3051 455409.6389 -35.2921 -32.9798 SMD 3454300 -11.5054 -5.98153 -28.5639 0 0 -208.829 PRESSURE: 3454300 -11118.2 206.25 -175.837 206.25 -11891.5 -421.318 -176.784 -418.311 -13047.1 GPRESSURE: 3454300 1068.74 83.1848 -66.1605 262.107 922.456 -229.113 20.3608 -255.154 -896.963 PRESSAVG: 3454300 727.775 65.8478 -130.031 65.8478 538.435 -25.3357 -129.422 -20.5462 -1134.8 GPRESSAVG: 3454300 738.85 52.3949 -126.792 75.1954 536.608 -13.4715 -127.186 -30.6924 -1141.96 ENERGY: 3454300 6387.0953 12251.4781 5028.4073 230.3415 -113923.4882 1635.2451 1.0115 0.0000 35526.4732 -52863.4363 311.2609 -88389.9095 -52687.6460 310.8741 -12018.9395 364.7448 455266.7215 43.8031 44.4986 SMD 3454400 -11.399 -6.30769 -28.5143 0 0 -226.38 PRESSURE: 3454400 -12030.4 167.314 -227.392 167.314 -12458.3 74.9894 -231.184 67.7182 -13756.5 GPRESSURE: 3454400 325.618 145.569 -184.775 -11.267 32.17 156.984 -60.7043 373.575 -1509.39 PRESSAVG: 3454400 615.492 140.883 -48.8473 140.883 321.832 64.2801 -51.2179 59.4128 -1044.22 GPRESSAVG: 3454400 616.693 142.325 -46.2416 132.754 319.535 64.2853 -47.5217 72.6785 -1045.91 ENERGY: 3454400 6418.6287 12335.5986 5093.4016 257.2391 -113301.7131 1114.6695 0.8897 0.0000 35228.5247 -52852.7612 308.6504 -88081.2859 -52670.9067 310.4943 -12748.4096 -383.8671 456470.2610 -35.6333 -36.5616 SMD 3454500 -11.6009 -6.12005 -28.6571 0 0 -177.133 PRESSURE: 3454500 -11298 55.8264 130.114 55.8264 -11846.9 -151.992 125.13 -157.822 -12885.4 GPRESSURE: 3454500 961.436 65.8152 -20.7278 62.0821 688.898 -25.1021 93.5 -10.745 -682.103 PRESSAVG: 3454500 713.169 149.929 -6.59962 149.929 428.703 148.716 -13.3154 143.853 -1016.2 GPRESSAVG: 3454500 717.435 153.853 -10.7345 149.255 427.04 144.718 -6.37899 128.734 -1019.38 ENERGY: 3454500 6295.8896 12309.6386 5027.9454 264.9536 -113723.4619 1469.4813 1.6846 0.0000 35442.9965 -52910.8723 310.5295 -88353.8688 -52713.7320 309.8254 -12010.1165 322.7434 454929.5679 41.8917 41.6994 SMD 3454600 -11.3338 -6.01124 -28.4858 0 0 -236.982 PRESSURE: 3454600 -11130.7 301.688 159.371 301.688 -12410.8 374.692 156.183 376.578 -13567.9 GPRESSURE: 3454600 730.736 327.391 199.867 255.335 53.0482 338.343 121.029 341.971 -1338.93 PRESSAVG: 3454600 758.359 104.234 91.5986 104.234 343.478 120.43 91.6894 114.806 -1094.33 GPRESSAVG: 3454600 744.525 91.1829 100.409 110.247 337.586 134.029 91.11 121.228 -1085.98 ENERGY: 3454600 6319.4993 12342.6174 5014.0991 240.2409 -113516.0176 1270.1023 1.4715 0.0000 35358.7665 -52969.2207 309.7915 -88327.9872 -52780.8316 309.6682 -12369.7905 -185.0492 455547.0523 2.5011 -1.2889 SMD 3454700 -11.9253 -5.67045 -29.0505 0 0 -41.1562 PRESSURE: 3454700 -11040.1 171.715 407.153 171.715 -11642.9 430.142 402.211 434.095 -13009.4 GPRESSURE: 3454700 930.038 124.052 302.311 27.4899 416.775 335.034 383.978 576.709 -1150.36 PRESSAVG: 3454700 630.909 54.177 120.701 54.177 424.996 195.949 116.925 197.58 -1121.9 GPRESSAVG: 3454700 631.247 79.2928 120.27 44.7268 423.648 184.918 108.661 203.503 -1131.43 ENERGY: 3454700 6407.7733 12187.5051 5037.1557 239.9690 -113246.3064 1259.3155 1.5184 0.0000 35193.3980 -52919.6715 308.3427 -88113.0695 -52734.9157 309.5928 -11897.4779 65.4834 455239.6582 -21.9977 -25.5107 SMD 3454800 -11.7579 -5.62335 -28.8576 0 0 -108.518 PRESSURE: 3454800 -11412.2 355.859 -235.774 355.859 -11508.7 -80.5676 -236.273 -92.0335 -12963.1 GPRESSURE: 3454800 651.509 164.162 -93.1508 212.835 258.744 293.4 -78.6851 151.738 -1149.84 PRESSAVG: 3454800 669.392 78.1128 3.66744 78.1128 463.921 137.871 1.14945 133.334 -1219.95 GPRESSAVG: 3454800 678.965 58.7599 3.40957 84.6125 466.633 141.015 2.74787 124.46 -1220.89 ENERGY: 3454800 6367.4045 12404.3073 5040.7905 219.8835 -113004.8620 1000.5929 0.7830 0.0000 35107.7351 -52863.3653 307.5921 -87971.1004 -52684.0152 309.6925 -11961.3334 -79.8639 455005.1351 -28.8785 -25.0965 SMD 3454900 -11.7465 -5.95637 -28.4322 0 0 -256.656 PRESSURE: 3454900 -11580.9 233.506 275.714 233.506 -12000.1 -80.5617 278.38 -96.4873 -13243.9 GPRESSURE: 3454900 415.307 46.9231 27.2995 96.8244 -98.1849 204.641 38.0635 241.611 -1373.55 PRESSAVG: 3454900 659.249 95.9534 55.2804 95.9534 485.33 117.484 53.6819 101.596 -1132.57 GPRESSAVG: 3454900 671.181 98.0981 49.9134 87.9966 495.017 103.387 56.5967 113.426 -1136.21 ENERGY: 3454900 6338.3829 12281.0284 5030.3996 231.4249 -113100.4057 968.4709 0.5223 0.0000 35414.8313 -52835.3453 310.2827 -88250.1766 -52651.1346 310.1247 -12274.9461 -352.1442 455219.4815 4.0034 9.9974 SMD 3455000 -11.1996 -6.08092 -28.1122 0 0 -368.165 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3455000 -11019.5 68.4845 -158.255 68.4845 -11569.1 -139.245 -152.399 -146.107 -13005.9 GPRESSURE: 3455000 1117.09 183.615 -330.883 -59.6107 754.443 40.2854 -476.933 88.2099 -943.21 PRESSAVG: 3455000 683.13 62.4168 116.856 62.4168 389.666 84.9107 121.399 73.9778 -1043.07 GPRESSAVG: 3455000 669.845 72.2786 125.901 64.1731 395.155 101.316 104.956 64.8432 -1033.84 TIMING: 3455000 CPU: 50393.3, 0.0230689/step Wall: 50393.3, 0.0230689/step, 24.3762 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3455000 6385.0038 12320.8467 5029.1594 237.9823 -113525.3536 1288.0620 0.9311 0.0000 35438.5857 -52824.7826 310.4908 -88263.3683 -52630.4053 310.5266 -11864.8158 309.4405 455489.5853 9.9094 10.3860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3455000 WRITING COORDINATES TO DCD FILE AT STEP 3455000 WRITING COORDINATES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART VELOCITIES SMD 3455100 -11.1292 -6.56559 -28.2448 0 0 -322.458 PRESSURE: 3455100 -12149.4 -57.6794 -58.7232 -57.6794 -12100.2 509.866 -49.5713 517.51 -13957.4 GPRESSURE: 3455100 426.813 -109.521 -122.684 2.87131 449.911 304.838 -70.2622 482.161 -1462.63 PRESSAVG: 3455100 565.623 80.2989 -11.6733 80.2989 432.461 147.953 -2.84446 146.498 -1089.39 GPRESSAVG: 3455100 567.557 74.2352 -22.8481 89.5558 429.374 137.494 2.70914 150.472 -1085.6 ENERGY: 3455100 6466.7210 12320.1658 5045.3903 244.8668 -113508.6365 1322.6211 2.2512 0.0000 35333.4944 -52773.1258 309.5701 -88106.6202 -52590.1451 310.7649 -12735.6927 -195.3023 455535.0463 -30.4365 -29.5575 SMD 3455200 -11.2823 -6.21446 -28.0541 0 0 -389.065 PRESSURE: 3455200 -11377.9 49.7982 125.096 49.7982 -11938.5 115.221 128.853 114.409 -12874.9 GPRESSURE: 3455200 1162.35 -55.0265 -54.1229 -168.865 561.769 161.407 -6.48959 189.8 -758.408 PRESSAVG: 3455200 591.942 3.41415 42.8644 3.41415 385.752 117.791 47.1659 120.809 -993.843 GPRESSAVG: 3455200 595.468 1.3103 41.1496 7.6421 378.958 108.955 57.4052 120.961 -996.594 ENERGY: 3455200 6288.6216 12366.7271 5026.1751 246.0874 -113321.3607 1169.0217 2.5343 0.0000 35416.4180 -52805.7754 310.2966 -88222.1935 -52616.1695 310.9367 -12063.7785 321.9046 455659.5501 -5.3832 -7.3894 LDB: ============= START OF LOAD BALANCING ============== 50405.7 LDB: ============== END OF LOAD BALANCING =============== 50405.7 SMD 3455300 -11.4535 -5.93622 -28.6705 0 0 -175.266 PRESSURE: 3455300 -11969 98.9684 220.708 98.9684 -12240.7 3.48658 223.671 15.9851 -13923.9 GPRESSURE: 3455300 213.696 49.3378 40.9369 -117.398 130.813 66.5089 288.396 109.109 -1683.1 PRESSAVG: 3455300 634.642 -28.971 81.8782 -28.971 381.342 4.08014 87.0494 9.72956 -1061.05 GPRESSAVG: 3455300 623.187 -24.6949 78.3378 -29.351 374.008 27.6482 88.6986 5.6103 -1058.16 ENERGY: 3455300 6414.3948 12347.2837 4951.7346 251.3875 -112930.0718 982.8603 1.2974 0.0000 35201.7757 -52779.3378 308.4161 -87981.1135 -52589.5935 309.6015 -12711.2359 -446.1962 455694.4820 -15.0232 -20.3212 LDB: ============= START OF LOAD BALANCING ============== 50408 LDB: TIME 50408 LOAD: AVG 1.51901 MAX 1.55147 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23702 LDB: TIME 50408 LOAD: AVG 1.51901 MAX 1.55147 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23702 LDB: ============== END OF LOAD BALANCING =============== 50408 SMD 3455400 -11.4721 -5.35161 -29.0459 0 0 -45.2096 PRESSURE: 3455400 -11600.9 19.9077 38.382 19.9077 -11895.1 209.145 32.7126 216.553 -13090.2 GPRESSURE: 3455400 697.744 0.601112 146.387 191.413 399.514 272.885 -118.578 213.884 -1003.7 PRESSAVG: 3455400 627.369 7.39217 181.323 7.39217 384.506 183.885 178.422 195.347 -1058.68 GPRESSAVG: 3455400 626.918 13.6033 193.708 6.58054 383.478 172.672 170.905 199.59 -1059.33 ENERGY: 3455400 6367.4419 12406.9197 5000.2781 239.1290 -113358.7782 1214.6959 0.8375 0.0000 35271.6081 -52857.8680 309.0279 -88129.4761 -52666.2619 310.0144 -12195.3898 31.1860 454773.9607 -15.6023 -16.3117 SMD 3455500 -11.4579 -5.81703 -28.933 0 0 -84.7533 PRESSURE: 3455500 -11839 -62.6251 411.34 -62.6251 -11477.5 319.753 407.158 330.336 -13225.1 GPRESSURE: 3455500 633.062 -56.488 347.543 18.3622 770.904 285.151 197.865 217.734 -1048.97 PRESSAVG: 3455500 633.004 49.2133 123.123 49.2133 486.75 135.131 118.453 144.056 -1014.02 GPRESSAVG: 3455500 641.653 40.8391 125.886 47.6194 489.933 143.719 113.537 134.324 -1025.44 ENERGY: 3455500 6334.9629 12425.9852 5006.3656 238.6407 -113555.7045 1441.5898 1.2709 0.0000 35320.5202 -52786.3691 309.4564 -88106.8893 -52597.0845 310.2081 -12180.5170 118.3330 454323.9586 35.2463 35.3834 SMD 3455600 -11.3361 -5.44618 -29.1257 0 0 -18.1836 PRESSURE: 3455600 -11716.5 -78.4905 45.8216 -78.4905 -12115.8 473.954 59.1082 483.99 -12987.5 GPRESSURE: 3455600 599.368 143.067 -90.3537 -73.2395 198.715 250.015 -13.3695 154.062 -813.641 PRESSAVG: 3455600 584.671 -5.87461 52.4168 -5.87461 400.094 187.027 56.5857 197.807 -1044.94 GPRESSAVG: 3455600 578.589 -10.9648 51.59 -4.46106 408.299 187.577 55.1136 198.631 -1044.82 ENERGY: 3455600 6451.6322 12346.2544 5046.4172 249.4091 -113420.5846 1260.9267 1.3297 0.0000 35339.9383 -52724.6771 309.6266 -88064.6153 -52539.5255 310.3578 -12273.2603 -5.1858 456209.3583 -20.0583 -19.3121 SMD 3455700 -11.737 -5.39426 -29.5782 0 -0 138.665 PRESSURE: 3455700 -11499.5 97.4254 204.526 97.4254 -12105.3 307.737 216.009 321.024 -13504.3 GPRESSURE: 3455700 730.894 114.468 -4.655 117.38 225.878 189.71 174.451 102.479 -1140.08 PRESSAVG: 3455700 736.477 65.7896 -14.5859 65.7896 417.134 150.257 -1.29605 162.975 -1099.67 GPRESSAVG: 3455700 727.349 72.6884 -22.5274 56.1186 416.657 138.099 3.80106 167.364 -1093.7 ENERGY: 3455700 6465.1732 12431.6242 4995.2193 240.0239 -113567.4353 1292.9884 1.7936 0.0000 35373.9230 -52766.6898 309.9243 -88140.6128 -52588.8101 311.3322 -12369.6919 -61.1013 456046.4286 17.9795 16.7677 SMD 3455800 -11.2746 -5.19198 -29.2498 0 -0 24.2363 PRESSURE: 3455800 -11417.3 -111.25 102.577 -111.25 -11696.4 141.322 115.19 144.371 -13478.9 GPRESSURE: 3455800 700.326 -180.041 13.5598 -133.831 622.185 -28.7704 70.9429 -7.02882 -1355.25 PRESSAVG: 3455800 671.041 94.1712 53.8901 94.1712 388.353 65.1268 65.3664 72.673 -1169.42 GPRESSAVG: 3455800 673.648 96.1266 67.6788 97.7923 383.302 67.6212 58.3319 72.3769 -1168.44 ENERGY: 3455800 6386.6902 12202.3266 5043.5214 259.6794 -113355.6044 1303.4140 1.3817 0.0000 35346.4997 -52812.0914 309.6840 -88158.5911 -52626.1756 310.4062 -12197.5509 -10.9113 455814.7255 -36.6767 -37.1620 SMD 3455900 -10.9698 -5.4027 -29.1202 0 0 -21.1331 PRESSURE: 3455900 -11246.6 172.995 176.08 172.995 -11899.8 108.536 188.087 104.168 -13170.1 GPRESSURE: 3455900 987.571 99.0818 92.7055 -32.4222 433.119 147.483 176.785 214.742 -1211.15 PRESSAVG: 3455900 734.809 57.4677 -74.2497 57.4677 411.316 139.914 -60.9243 137.723 -1090.75 GPRESSAVG: 3455900 741.004 50.1783 -88.4801 53.3874 409.369 145.652 -48.6841 142.031 -1093 ENERGY: 3455900 6386.6906 12401.6983 5001.1515 249.8282 -113401.8714 1241.2989 2.2148 0.0000 35403.0724 -52715.9166 310.1797 -88118.9891 -52525.1906 310.2039 -12105.4898 69.8464 455646.3496 18.4586 19.1237 SMD 3456000 -10.7672 -5.39865 -29.3177 0 -0 47.1314 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3456000 -11716.4 263.08 80.7129 263.08 -12055 239.674 104.177 235.349 -13492.4 GPRESSURE: 3456000 413.681 243.049 -6.33382 147.559 -208.472 -18.8172 -33.8712 83.602 -1663.67 PRESSAVG: 3456000 625.078 40.4492 -1.43634 40.4492 538.406 70.8219 17.8508 66.3869 -1192.46 GPRESSAVG: 3456000 626.655 41.8868 0.978106 49.5309 541.145 65.5901 15.6514 58.5771 -1201.77 TIMING: 3456000 CPU: 50416.6, 0.0232893/step Wall: 50416.6, 0.0232893/step, 24.6026 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3456000 6319.7906 12291.5766 4980.4067 240.5483 -113289.6770 1321.0164 3.3269 0.0000 35386.5181 -52746.4934 310.0347 -88133.0115 -52551.9245 310.4129 -12421.2698 -486.1534 456541.2109 -9.6598 -11.3233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3456000 WRITING COORDINATES TO DCD FILE AT STEP 3456000 WRITING COORDINATES TO RESTART FILE AT STEP 3456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3456000 FINISHED WRITING RESTART VELOCITIES SMD 3456100 -11.017 -5.28038 -29.2791 0 -0 33.3915 PRESSURE: 3456100 -11529.5 123.439 432.309 123.439 -11412.1 212.331 448.091 201.215 -13003.7 GPRESSURE: 3456100 638.252 212.732 211.51 104.5 496.602 -19.6566 241.965 54.4842 -1335.67 PRESSAVG: 3456100 670.491 58.8915 1.40071 58.8915 512.699 30.9259 20.236 24.0512 -1180.43 GPRESSAVG: 3456100 669.069 48.2528 4.15132 55.4183 506.664 31.192 11.9606 31.3323 -1168.32 ENERGY: 3456100 6405.9483 12265.3761 5039.8599 234.4863 -113218.1080 1233.8167 1.7396 0.0000 35211.8769 -52825.0043 308.5046 -88036.8812 -52633.7224 309.4492 -11981.7719 -66.9388 457164.3056 0.9198 2.4717 SMD 3456200 -11.3504 -5.7555 -29.0753 0 0 -37.7641 PRESSURE: 3456200 -11707.6 -213.81 231.529 -213.81 -11939.9 251.902 240.613 242.886 -13187.8 GPRESSURE: 3456200 727.603 44.9861 194.171 -5.04666 478.486 153.201 67.2288 149.411 -1224.42 PRESSAVG: 3456200 664.035 58.9405 51.9469 58.9405 468.188 -25.7109 62.4121 -34.4826 -1149.62 GPRESSAVG: 3456200 677.5 68.6594 51.7179 62.5014 473.707 -21.2 62.1888 -34.0247 -1148.14 ENERGY: 3456200 6402.0508 12341.4866 5012.3533 246.8595 -113671.9800 1510.2520 0.6091 0.0000 35260.8436 -52897.5250 308.9336 -88158.3686 -52717.3427 310.6162 -12278.4573 -6.1110 455963.5623 -5.8004 1.0241 SMD 3456300 -11.5062 -5.56942 -29.0546 0 0 -45.2833 PRESSURE: 3456300 -11503.2 82.1226 125.051 82.1226 -12104.9 -133.784 126.901 -140.277 -13298.6 GPRESSURE: 3456300 918.021 109.442 -1.15722 222.306 570.092 -54.0313 -109.875 -75.0041 -1210.5 PRESSAVG: 3456300 780.43 65.0084 109.57 65.0084 468.271 78.1696 114.746 76.1466 -1208 GPRESSAVG: 3456300 767.882 69.3444 120.803 64.1259 475.065 79.3885 109.306 70.8853 -1211.5 ENERGY: 3456300 6441.9651 12359.1276 5002.8721 240.0886 -113401.0173 1354.8917 0.2267 0.0000 35100.3806 -52901.4650 307.5277 -88001.8456 -52722.0361 309.7249 -12302.2374 92.5365 455880.7655 13.5670 10.4823 SMD 3456400 -11.4785 -5.22818 -29.1591 0 0 -9.33282 PRESSURE: 3456400 -11932.1 14.1026 -21.4913 14.1026 -12479.3 311.415 -13.3777 305.406 -13648.3 GPRESSURE: 3456400 757.727 -190.012 -110.132 0.429844 282.05 198.03 -201.31 216.842 -1401.67 PRESSAVG: 3456400 825.249 92.56 18.28 92.56 431.117 157.157 23.5983 150.606 -1314.35 GPRESSAVG: 3456400 829.331 88.6521 9.59054 94.3867 420.668 158.167 31.4746 143.356 -1314.26 ENERGY: 3456400 6464.0192 12278.2146 5023.4724 232.4143 -113556.5317 1413.8333 0.4498 0.0000 35196.6449 -52947.4834 308.3711 -88144.1282 -52761.3185 309.7637 -12686.5687 -120.6308 455832.1396 -19.3275 -21.4207 SMD 3456500 -11.9931 -5.35063 -29.511 0 -0 112.56 PRESSURE: 3456500 -11494.2 270.473 136.182 270.473 -12327.6 51.844 137.829 48.4456 -13332.8 GPRESSURE: 3456500 766.808 353.968 218.936 4.07177 113.391 -9.17274 99.9582 -72.2411 -1419.44 PRESSAVG: 3456500 675.622 72.6492 114.323 72.6492 540.158 144.749 118.381 145.361 -1123.45 GPRESSAVG: 3456500 674.877 77.1285 107.776 67.3193 532.385 136.493 130.003 156.882 -1127.16 ENERGY: 3456500 6346.3271 12306.8504 5024.5181 247.1674 -113376.9212 1269.9597 0.4350 0.0000 35194.6101 -52987.0533 308.3533 -88181.6634 -52798.3968 308.7151 -12384.8482 -179.7485 455821.2174 30.7761 26.7018 SMD 3456600 -12.0499 -5.41331 -29.1225 0 0 -22.7549 PRESSURE: 3456600 -11487.4 264.368 163.622 264.368 -12093.8 282.694 174.045 285.562 -13614 GPRESSURE: 3456600 399.15 199.756 156.12 326.489 264.593 145.026 408.323 177.293 -1648.14 PRESSAVG: 3456600 814.944 161.176 96.2701 161.176 407.62 255.599 101.058 255.286 -1137.11 GPRESSAVG: 3456600 803.216 160.494 105.548 159.974 415.727 252.123 87.8355 249.967 -1133.02 ENERGY: 3456600 6344.6934 12257.7611 5002.4040 241.6783 -113333.9508 1206.1074 1.0326 0.0000 35233.5309 -53046.7430 308.6943 -88280.2739 -52856.5287 309.5628 -12398.3953 -328.1312 456092.7933 28.4844 28.6418 SMD 3456700 -11.7794 -5.78861 -28.7679 0 0 -146.293 PRESSURE: 3456700 -11179 205.192 86.7541 205.192 -11357.8 136.365 94.3764 137.436 -13073.9 GPRESSURE: 3456700 767.608 274.406 63.8772 162.161 624.283 163.095 268.141 144.966 -1135.82 PRESSAVG: 3456700 829.888 134.088 59.897 134.088 429.766 219.607 67.9413 222.454 -1311.32 GPRESSAVG: 3456700 835.131 133.981 57.1712 130.036 428.82 224.428 70.5604 218.659 -1310.11 ENERGY: 3456700 6359.9275 12223.5537 5036.5073 250.3092 -113404.6697 1330.8988 0.6325 0.0000 35199.6411 -53003.1996 308.3974 -88202.8407 -52818.0096 309.7217 -11870.2272 85.3565 455413.9825 -17.2233 -15.3851 SMD 3456800 -11.2131 -5.78461 -29.0637 0 0 -43.8618 PRESSURE: 3456800 -11329.9 259.368 -298.906 259.368 -11513.7 -273.862 -292.103 -269.913 -12822.1 GPRESSURE: 3456800 939.567 163.88 -432.261 63.023 716.015 -1.85901 -254.859 28.3316 -814.873 PRESSAVG: 3456800 653.203 123.616 17.6103 123.616 483.233 114.584 26.813 117.963 -1147.12 GPRESSAVG: 3456800 662.878 116.623 23.1781 139.913 485.878 113.965 25.6677 142.288 -1143.69 ENERGY: 3456800 6377.9645 12299.0292 5015.3801 237.5264 -113580.2238 1468.2027 0.8033 0.0000 35121.8779 -53059.4396 307.7161 -88181.3176 -52881.3075 308.9140 -11888.5785 280.2362 454848.0527 -3.5613 1.6874 SMD 3456900 -11.5122 -5.81496 -29.2769 0 -0 29.8463 PRESSURE: 3456900 -11868.6 -306.658 -37.3996 -306.658 -12383.4 -51.7002 -27.4683 -51.7027 -13403.3 GPRESSURE: 3456900 420.641 -168.391 -102.333 -2.58229 256.216 86.7362 -57.8965 -38.0526 -1187.99 PRESSAVG: 3456900 775.07 -3.35059 4.82049 -3.35059 451.286 137.282 12.8112 136.564 -1035.39 GPRESSAVG: 3456900 773.952 -5.87302 -4.9334 -5.76867 458.967 139.56 28.3485 122.881 -1045.36 ENERGY: 3456900 6394.2572 12316.2549 4975.3698 246.1409 -113349.2334 1153.7151 1.0253 0.0000 35112.4350 -53150.0352 307.6333 -88262.4702 -52966.5350 309.2148 -12551.7544 -170.3790 455663.5503 63.6561 62.5206 SMD 3457000 -12.0076 -5.43502 -29.1461 0 0 -15.9615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3457000 -12138.8 157.997 39.937 157.997 -11493.9 -153.296 48.1878 -157.458 -13757.7 GPRESSURE: 3457000 517.615 210.404 -23.4554 284.202 768.845 -32.8388 45.1881 -106.066 -1296.56 PRESSAVG: 3457000 519.021 19.3162 18.0078 19.3162 472.056 52.7187 25.0039 50.4601 -1055.49 GPRESSAVG: 3457000 518.547 26.8546 18.9852 14.9249 468.366 54.9824 19.5943 44.3216 -1054.26 TIMING: 3457000 CPU: 50439.7, 0.0230987/step Wall: 50439.7, 0.0230987/step, 24.3948 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3457000 6506.1535 12164.0853 4943.3560 258.2182 -113343.9707 1423.8932 0.6675 0.0000 34969.6445 -53077.9525 306.3823 -88047.5969 -52899.1567 308.4126 -12463.4651 -3.3675 456052.2911 -21.4721 -22.4493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3457000 WRITING COORDINATES TO DCD FILE AT STEP 3457000 WRITING COORDINATES TO RESTART FILE AT STEP 3457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3457000 FINISHED WRITING RESTART VELOCITIES SMD 3457100 -12.0489 -5.21447 -29.3823 0 -0 65.7681 PRESSURE: 3457100 -11805 177.429 164.355 177.429 -11623.6 130.48 169.139 134.07 -12940.9 GPRESSURE: 3457100 695.166 190.487 212.449 318.604 717.488 34.1232 124.478 275.538 -879.409 PRESSAVG: 3457100 608.904 159.14 -19.5741 159.14 576.411 77.3928 -11.8204 78.5831 -1167.59 GPRESSAVG: 3457100 602.206 146.256 -18.7124 156.298 573.963 74.374 -25.9449 89.3334 -1164.13 ENERGY: 3457100 6358.1440 12193.4331 4936.2805 248.2340 -113624.7143 1366.0572 0.3368 0.0000 35425.1955 -53097.0331 310.3735 -88522.2286 -52904.5929 308.5145 -12123.1531 177.7484 456654.2478 5.9094 4.0143 SMD 3457200 -12.1366 -5.40246 -29.4728 0 -0 96.8667 PRESSURE: 3457200 -11285.6 263.218 -126.92 263.218 -11811.8 254.6 -124.463 254.066 -12999.3 GPRESSURE: 3457200 707.241 301.473 -132.571 321.213 361.034 186.313 68.2611 264.127 -1202.69 PRESSAVG: 3457200 673.614 113.147 -84.1408 113.147 495.024 169.777 -79.8051 170.384 -1025.17 GPRESSAVG: 3457200 672.628 124.95 -80.6451 110.314 492.738 172.74 -78.4722 163.416 -1034.38 ENERGY: 3457200 6371.6281 12266.8694 4919.2401 238.9808 -113492.1700 1300.1106 0.4402 0.0000 35375.8446 -53019.0562 309.9411 -88394.9008 -52833.7060 309.6599 -12032.2578 -44.8064 456110.2484 47.8211 43.6620 SMD 3457300 -12.1362 -5.49804 -29.5821 0 -0 134.479 PRESSURE: 3457300 -11533.5 357.798 182.463 357.798 -11316.2 -405.671 189.11 -416.175 -12896.8 GPRESSURE: 3457300 501.575 327.267 181.386 313.56 722.932 -185.183 99.1363 -122.803 -1085.49 PRESSAVG: 3457300 742.743 55.6047 17.1722 55.6047 461.552 49.3304 20.6733 42.242 -1212.49 GPRESSAVG: 3457300 739.687 50.7803 15.0243 53.2072 462.502 55.5904 21.9987 51.462 -1205.92 ENERGY: 3457300 6314.7539 12194.0107 5012.4637 240.8974 -113531.6515 1313.3112 0.8651 0.0000 35377.6586 -53077.6909 309.9570 -88455.3496 -52885.7639 309.1506 -11915.5049 46.3391 455825.3403 -2.7321 -1.2434 SMD 3457400 -12.1706 -5.43049 -29.5574 0 -0 125.534 PRESSURE: 3457400 -11296.7 327.56 -289.679 327.56 -11638.3 -136.468 -292.931 -139.895 -13203.9 GPRESSURE: 3457400 731.345 75.4599 -312.196 197.018 419.164 -161.51 -213.185 2.26578 -1082.46 PRESSAVG: 3457400 673.329 232.809 37.0739 232.809 357.366 195.038 40.0301 189.237 -1058.77 GPRESSAVG: 3457400 686.389 227.19 38.5386 228.678 358.164 191.887 41.8993 177.241 -1057.78 ENERGY: 3457400 6363.4357 12153.9974 5035.1039 244.6727 -113434.0035 1207.5870 0.3165 0.0000 35374.3206 -53054.5698 309.9278 -88428.8904 -52868.9745 309.3128 -12046.2905 22.6845 455982.0077 -9.3588 -4.4072 SMD 3457500 -12.1676 -5.11406 -29.4483 0 -0 87.3143 PRESSURE: 3457500 -11578.7 296.448 37.8266 296.448 -11395 447.796 36.334 438.689 -12789 GPRESSURE: 3457500 618.492 301.917 -45.8554 430.714 671.172 218.765 -9.58666 373.783 -675.283 PRESSAVG: 3457500 616.061 166.56 24.0317 166.56 468.802 22.9367 21.8966 18.6565 -1094.1 GPRESSAVG: 3457500 618.017 180.512 11.332 167.835 461.629 18.4068 19.5222 23.514 -1089.76 ENERGY: 3457500 6448.9173 12186.4845 5002.1896 236.7146 -113251.5914 1275.1352 0.8718 0.0000 35202.6412 -52898.6372 308.4236 -88101.2784 -52711.7662 308.8126 -11920.9281 204.7938 457487.9160 -3.0772 -3.3730 SMD 3457600 -12.7696 -5.05029 -29.3283 0 -0 45.2639 PRESSURE: 3457600 -11569.7 575.185 82.1347 575.185 -12467.9 90.2393 89.7074 84.0402 -13557.9 GPRESSURE: 3457600 700.172 396.455 153.524 519.302 84.1953 -0.173203 177.229 249.341 -1250.14 PRESSAVG: 3457600 646.487 187.941 70.528 187.941 372.569 171.764 75.3281 160.219 -1031.02 GPRESSAVG: 3457600 643.039 172.281 82.3376 189.706 386.143 170.453 72.6465 161.514 -1027.38 ENERGY: 3457600 6459.0785 12286.7674 4997.5963 240.9745 -113486.4742 1328.6901 1.4250 0.0000 35251.2655 -52920.6769 308.8497 -88171.9424 -52734.9866 309.3114 -12531.8382 -155.2576 456272.3051 -3.9871 0.6021 SMD 3457700 -12.9198 -4.79728 -28.8099 0 0 -135.174 PRESSURE: 3457700 -12179.4 146.887 -135.99 146.887 -12357.1 64.6389 -124.012 54.9749 -13447.5 GPRESSURE: 3457700 380.678 88.0182 14.0891 220.103 176.741 103.508 -71.3208 216.295 -1190.97 PRESSAVG: 3457700 701.263 131.05 -6.81844 131.05 456.64 164.077 2.59586 160.674 -1178.02 GPRESSAVG: 3457700 703.365 142.08 -4.80764 129.629 456.67 161.937 10.2911 169.566 -1191.71 ENERGY: 3457700 6475.3369 12235.2415 4938.5654 248.2592 -113296.2911 1223.8575 2.2177 0.0000 35365.5870 -52807.2260 309.8513 -88172.8130 -52623.6422 310.2647 -12661.3215 -211.1830 456275.7426 -6.7048 -10.5580 SMD 3457800 -13.4242 -3.86325 -29.2159 0 -0 5.52305 PRESSURE: 3457800 -12385 44.2231 -131.673 44.2231 -12057.5 44.0235 -121.728 27.3232 -13348.2 GPRESSURE: 3457800 105.917 38.6508 -4.17822 42.3579 465.354 -9.52027 -103.702 174.048 -1190.4 PRESSAVG: 3457800 803.251 123.255 88.67 123.255 508.83 302.989 97.8344 289.585 -1134.11 GPRESSAVG: 3457800 801.535 128.244 77.0956 123.405 493.732 309.999 91.8061 277.164 -1132.58 ENERGY: 3457800 6444.9655 12223.4185 4969.1148 233.5952 -113352.6951 1267.8999 2.8769 0.0000 35467.2266 -52743.5977 310.7418 -88210.8243 -52560.9607 310.4289 -12596.9035 -206.3780 456450.1289 59.3223 54.2275 SMD 3457900 -13.9902 -3.40421 -29.511 0 -0 107.689 PRESSURE: 3457900 -11362.8 265.786 -176.975 265.786 -11581.1 269.445 -172.136 253.162 -13043.3 GPRESSURE: 3457900 851.414 16.6193 9.75498 291.51 715.504 184.39 37.9652 200.161 -1070.39 PRESSAVG: 3457900 602.841 45.419 97.6646 45.419 445.613 169.718 105.895 153.295 -1140.54 GPRESSAVG: 3457900 591.2 34.0639 108.227 44.976 450.246 169.19 103.791 157.973 -1139.04 ENERGY: 3457900 6375.8612 12226.2136 4950.1734 261.2534 -113099.7710 1196.8489 2.2846 0.0000 35379.8856 -52707.2504 309.9766 -88087.1360 -52522.1025 309.9861 -11995.7471 165.5086 456708.2210 -30.6941 -32.5322 SMD 3458000 -13.8217 -3.42922 -28.8551 0 0 -120.496 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3458000 -11164.9 97.8433 -93.7755 97.8433 -11477.3 -79.0575 -91.1744 -93.7086 -13164.1 GPRESSURE: 3458000 765.323 173.669 79.3834 -51.9279 699.475 45.4249 -1.97886 -209.649 -1103.39 PRESSAVG: 3458000 753.983 121.929 78.1855 121.929 338.132 218.056 81.299 202.841 -1101.17 GPRESSAVG: 3458000 749.061 128.98 80.8768 131.264 340.983 212.768 94.8347 210.503 -1093.79 TIMING: 3458000 CPU: 50463.1, 0.0233636/step Wall: 50463.1, 0.0233636/step, 24.668 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3458000 6497.2245 12208.0539 5017.3724 250.7169 -112975.8850 1086.8643 2.1187 0.0000 35223.4365 -52690.0977 308.6058 -87913.5342 -52507.1037 310.0440 -11935.4495 120.4699 456816.8462 -3.0181 -1.2499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3458000 WRITING COORDINATES TO DCD FILE AT STEP 3458000 WRITING COORDINATES TO RESTART FILE AT STEP 3458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3458000 FINISHED WRITING RESTART VELOCITIES SMD 3458100 -13.785 -3.73195 -28.6518 0 0 -191.469 PRESSURE: 3458100 -12155.6 87.1395 333.652 87.1395 -11667.8 255.796 330.346 247.836 -13429.7 GPRESSURE: 3458100 362.549 48.0514 233.103 71.6468 325.223 168.883 9.80087 159.279 -1483.95 PRESSAVG: 3458100 631.674 149.529 107.597 149.529 526.522 87.1069 108.086 75.3491 -1100.92 GPRESSAVG: 3458100 638.304 142.445 112.102 159.201 524.571 85.6446 100.559 67.5665 -1112.76 ENERGY: 3458100 6608.0938 12220.5022 5026.1503 252.2174 -113164.9677 1094.1120 1.4351 0.0000 35386.1293 -52576.3275 310.0313 -87962.4568 -52395.6402 310.6992 -12417.6655 -265.3909 456081.3853 19.0924 16.7066 SMD 3458200 -14.1568 -3.63311 -28.9553 0 0 -86.4076 PRESSURE: 3458200 -11590.5 -44.0178 180.121 -44.0178 -11308 82.5158 171.408 78.6323 -13414.4 GPRESSURE: 3458200 1034.59 28.3686 -130.497 88.536 807.663 -16.6439 -142.478 58.5861 -1294.81 PRESSAVG: 3458200 623.45 37.291 43.1905 37.291 476.434 24.61 37.3474 16.2438 -1235.05 GPRESSAVG: 3458200 637.306 42.4739 35.2984 24.7345 478.541 25.707 39.967 21.2443 -1227.62 ENERGY: 3458200 6483.4920 12184.5452 4985.2219 234.0102 -113263.3887 1262.3206 1.8898 0.0000 35458.2667 -52653.6423 310.6633 -88111.9090 -52469.8054 310.8358 -12104.2925 182.4801 456174.9700 -45.0558 -37.2572 SMD 3458300 -14.1392 -3.1556 -29.281 0 -0 26.3972 PRESSURE: 3458300 -11317.7 97.2212 -107.511 97.2212 -11433.8 -543.356 -114.688 -557.102 -12970 GPRESSURE: 3458300 700.687 35.5751 -100.074 75.1632 571.446 -484.564 31.5655 -553.212 -1329.53 PRESSAVG: 3458300 602.448 127.744 93.0336 127.744 528.121 118.336 85.7071 108.78 -1072.08 GPRESSAVG: 3458300 594.701 125.928 92.4291 130.993 526.801 127.084 81.2173 102.546 -1076.34 ENERGY: 3458300 6333.2957 12130.4256 4990.0436 245.3902 -113013.9707 1051.9690 1.8266 0.0000 35697.4164 -52563.6037 312.7586 -88261.0201 -52374.0352 310.8309 -11907.1742 -19.1324 456480.4165 19.4964 15.0534 SMD 3458400 -14.231 -2.57411 -29.4213 0 -0 74.8062 PRESSURE: 3458400 -12058.3 59.778 156.336 59.778 -11966.1 84.1673 162.022 47.5274 -13125 GPRESSURE: 3458400 312.524 -64.1075 218.357 80.3968 319.142 -113.696 -31.5867 -178.669 -1435.68 PRESSAVG: 3458400 644.842 34.1252 17.3187 34.1252 432.724 93.4847 10.1423 78.3154 -1004.21 GPRESSAVG: 3458400 641.885 38.0337 18.8436 37.3849 431.785 83.1799 18.7851 78.1911 -1001.56 ENERGY: 3458400 6502.1913 12259.2500 4997.7428 252.8362 -113024.3791 1114.4040 1.3741 0.0000 35419.6299 -52476.9506 310.3248 -87896.5806 -52291.5646 311.1226 -12383.1145 -268.0048 456299.5770 24.4504 24.0369 SMD 3458500 -14.0053 -2.60254 -29.34 0 -0 46.2047 PRESSURE: 3458500 -11471.7 516.881 615.648 516.881 -11052.6 -149.08 609.144 -152.487 -12248.8 GPRESSURE: 3458500 900.898 200.42 329.296 388.164 958.084 -168.184 319.638 -235.035 -406.674 PRESSAVG: 3458500 485.602 143.583 239.917 143.583 586.008 94.6338 232.394 85.1041 -1132.96 GPRESSAVG: 3458500 485.751 137.965 242.135 133.505 576.592 96.9186 221.432 86.9349 -1124.45 ENERGY: 3458500 6369.0515 12308.7634 4977.0989 233.9431 -112977.8245 996.0320 1.0393 0.0000 35555.0294 -52536.8667 311.5111 -88091.8961 -52349.6778 311.1035 -11591.0285 484.1028 455802.1746 -20.4491 -20.7023 SMD 3458600 -13.7419 -2.86883 -29.0973 0 0 -38.4405 PRESSURE: 3458600 -11988 91.1688 269.302 91.1688 -11961.1 134.298 268.707 129.939 -12723.3 GPRESSURE: 3458600 357.105 -67.0249 276.543 98.8293 -66.2916 -13.1052 99.171 99.7768 -955.467 PRESSAVG: 3458600 578.463 88.1757 113.51 88.1757 585.159 80.531 110.982 74.8974 -1074.53 GPRESSAVG: 3458600 578.296 94.0728 113.538 98.9509 584.761 76.92 114.768 73.4054 -1076.02 ENERGY: 3458600 6471.4836 12206.5156 4992.8332 254.4356 -112868.1714 1005.3301 1.0412 0.0000 35392.7015 -52543.8304 310.0888 -87936.5320 -52358.1882 310.2086 -12224.1323 -221.5511 457675.8567 29.6964 29.0121 SMD 3458700 -13.6897 -3.26538 -29.1528 0 0 -19.5278 PRESSURE: 3458700 -11918 120.558 246.697 120.558 -11568.1 280.572 249.235 270.09 -12490 GPRESSURE: 3458700 495.743 -17.0768 335.46 207.834 600.965 428.765 120.792 103.067 -554.032 PRESSAVG: 3458700 501.399 -14.3997 195.977 -14.3997 416.978 17.045 198.22 10.8756 -993.795 GPRESSAVG: 3458700 508.601 -0.101795 189.266 -31.8555 425.955 27.3157 203.013 8.12906 -1001.11 ENERGY: 3458700 6470.1938 12293.2580 4943.8813 249.3079 -113034.3809 1150.0492 1.8449 0.0000 35400.7678 -52525.0781 310.1595 -87925.8459 -52334.8645 310.3163 -11992.0154 180.8920 457994.8049 -25.1396 -22.1833 SMD 3458800 -13.5309 -3.13451 -28.8617 0 0 -120.987 PRESSURE: 3458800 -11981.7 -77.467 -22.1579 -77.467 -11567.6 13.3422 -21.5317 -6.58883 -13467 GPRESSURE: 3458800 477.095 17.3775 -9.37362 -33.9695 501.517 49.16 -90.6384 -38.6908 -1275.54 PRESSAVG: 3458800 686.537 73.8364 96.6633 73.8364 551.259 115.79 101.199 99.1318 -1132.21 GPRESSAVG: 3458800 681.876 59.4472 102.292 87.5507 555.565 115.034 91.1144 106.365 -1126.66 ENERGY: 3458800 6435.4048 12404.5635 5010.0373 222.1153 -113431.7160 1292.9107 1.9811 0.0000 35551.5302 -52513.1731 311.4804 -88064.7033 -52323.8121 311.7764 -12338.7699 -98.9766 457015.5829 35.1953 36.9265 SMD 3458900 -13.404 -2.96864 -28.7015 0 0 -177.009 PRESSURE: 3458900 -12179.4 -89.284 271.396 -89.284 -11777.5 -40.5898 283.49 -57.4332 -13284.9 GPRESSURE: 3458900 296.293 -50.0325 232.733 -124.405 234.961 76.751 331.019 -116.292 -1002.45 PRESSAVG: 3458900 551.387 -15.5049 7.72659 -15.5049 593.482 62.1692 12.1255 41.4896 -1137.5 GPRESSAVG: 3458900 546.569 -23.5799 4.74445 -16.1559 595.454 66.6638 21.6022 34.2659 -1144.53 ENERGY: 3458900 6437.1561 12268.4037 4996.2621 241.6690 -113024.1772 996.0041 1.8961 0.0000 35503.5911 -52579.1950 311.0604 -88082.7861 -52387.4055 311.2753 -12413.9368 -157.0663 457459.6076 2.4572 -0.8359 SMD 3459000 -13.8076 -3.26225 -28.8259 0 0 -134.144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3459000 -11364.9 -403.51 415.845 -403.51 -11883.8 -45.2658 415.906 -47.1728 -13379 GPRESSURE: 3459000 865.129 -168.128 387.172 -222.825 585.076 -4.49999 206.229 83.7687 -969.263 PRESSAVG: 3459000 660.241 98.1303 112.074 98.1303 416.592 22.477 117.83 12.6311 -998.269 GPRESSAVG: 3459000 670.777 109.858 115.448 100.476 412.908 26.3701 111.907 9.36964 -990.072 TIMING: 3459000 CPU: 50486.3, 0.0231996/step Wall: 50486.3, 0.0231996/step, 24.4885 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3459000 6497.3228 12335.7634 4976.6701 225.0737 -113198.1617 1203.1675 0.7640 0.0000 35326.8539 -52632.5463 309.5119 -87959.4001 -52448.0906 310.4761 -12209.2673 160.3139 456742.4612 26.1881 31.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3459000 WRITING COORDINATES TO DCD FILE AT STEP 3459000 WRITING COORDINATES TO RESTART FILE AT STEP 3459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3459000 FINISHED WRITING RESTART VELOCITIES SMD 3459100 -14.0696 -3.56588 -28.8886 0 0 -112.697 PRESSURE: 3459100 -11706.7 -92.214 82.6153 -92.214 -11867.4 49.1243 86.2071 52.4864 -13548.5 GPRESSURE: 3459100 398.795 -46.3062 185.02 -126.147 433.618 99.2852 162.092 292.433 -1361.08 PRESSAVG: 3459100 664.812 80.4606 124.382 80.4606 442.787 50.8765 124.817 52.0483 -1065.46 GPRESSAVG: 3459100 651.351 79.61 123.256 72.6838 450.527 36.0801 122.429 62.9603 -1075.17 ENERGY: 3459100 6533.5416 12157.1305 4968.5174 240.5978 -113138.0815 1039.3432 0.6593 0.0000 35460.5059 -52737.7857 310.6829 -88198.2916 -52550.4467 310.8750 -12374.2110 -176.2232 456446.3895 14.0478 8.9019 SMD 3459200 -13.9887 -3.59835 -28.9191 0 0 -102.453 PRESSURE: 3459200 -11406.2 187.742 329.432 187.742 -11367.2 -73.8285 335.907 -74.1907 -12706 GPRESSURE: 3459200 748.771 192.28 -32.1007 139.539 488.926 126 138.255 -80.7069 -798.999 PRESSAVG: 3459200 695.975 73.8814 152.677 73.8814 378.87 97.1845 159.367 99.8718 -1124.32 GPRESSAVG: 3459200 700.054 67.5938 150.4 80.1741 361.116 107.384 161.335 96.0746 -1124.07 ENERGY: 3459200 6390.6177 12264.6683 4945.6654 257.3478 -113210.2399 1199.6492 0.1636 0.0000 35320.1640 -52831.9639 309.4533 -88152.1279 -52653.7057 309.6791 -11826.4532 146.2325 456514.3024 -16.4929 -20.9658 LDB: ============= START OF LOAD BALANCING ============== 50498.6 LDB: ============== END OF LOAD BALANCING =============== 50498.6 SMD 3459300 -13.794 -3.08578 -28.6904 0 0 -182.245 PRESSURE: 3459300 -11767.6 -156.841 53.1899 -156.841 -12742.4 110.293 60.5335 103.447 -13524.8 GPRESSURE: 3459300 262.08 -166.668 40.7951 25.4845 -245.809 193.556 -12.0165 -179.182 -1680.52 PRESSAVG: 3459300 637.402 48.1917 208.575 48.1917 411.868 111.372 215.199 106.982 -1095.41 GPRESSAVG: 3459300 645.106 44.1711 197.508 51.8088 414.963 109.062 225.315 100.853 -1095.05 ENERGY: 3459300 6366.4370 12173.0212 5017.4666 233.5393 -113190.7178 1023.9549 0.6419 0.0000 35543.7596 -52831.8973 311.4123 -88375.6569 -52635.9082 310.4574 -12678.2569 -554.7489 457508.1940 -15.3801 -11.6599 LDB: ============= START OF LOAD BALANCING ============== 50500.9 LDB: TIME 50500.9 LOAD: AVG 1.50666 MAX 1.54093 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22507 LDB: TIME 50500.9 LOAD: AVG 1.50666 MAX 1.54093 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22507 LDB: ============== END OF LOAD BALANCING =============== 50500.9 SMD 3459400 -13.8442 -3.06577 -28.6791 0 0 -186.513 PRESSURE: 3459400 -10951.7 -77.6446 105.282 -77.6446 -11348.8 -6.91854 116.171 -7.20697 -12732.5 GPRESSURE: 3459400 1054.8 20.4857 241.957 10.704 1014.74 30.6981 100.983 37.398 -557.658 PRESSAVG: 3459400 594.856 -37.2652 119.728 -37.2652 499.515 53.0797 128.607 50.0198 -1143.66 GPRESSAVG: 3459400 593.529 -24.5123 123.416 -41.3661 505.212 48.1681 130.186 68.534 -1142.59 ENERGY: 3459400 6449.0471 12190.7007 4930.9772 241.1892 -113316.0763 1398.0866 1.0649 0.0000 35226.0969 -52878.9139 308.6292 -88105.0107 -52693.2987 309.5101 -11677.6658 503.9609 457124.1355 -16.4290 -14.6152 SMD 3459500 -13.607 -3.47322 -29.0093 0 0 -72.1561 PRESSURE: 3459500 -11302.8 133.468 173.004 133.468 -11938.2 -212.958 180.311 -209.112 -13507.9 GPRESSURE: 3459500 862.179 206.875 385.783 97.1831 641.896 -165.442 233.408 -311.219 -1200.34 PRESSAVG: 3459500 636.847 20.0393 45.8046 20.0393 592.732 -11.727 54.8309 -7.86827 -1185.05 GPRESSAVG: 3459500 633.947 16.6985 59.4371 19.775 588.387 -7.94774 49.1282 -32.2813 -1187.45 ENERGY: 3459500 6400.7237 12205.7182 4938.8500 238.8730 -113296.0608 1435.1999 1.2399 0.0000 35280.9042 -52794.5518 309.1093 -88075.4560 -52602.5677 309.0650 -12249.6383 101.2448 457202.8566 14.8421 11.6276 SMD 3459600 -13.9296 -3.61829 -28.7869 0 0 -149.779 PRESSURE: 3459600 -11853 200.453 -34.6367 200.453 -12115.1 308.542 -30.026 317.63 -13387.3 GPRESSURE: 3459600 377.306 194.234 15.0987 -50.7872 100.775 110.961 50.8343 23.7137 -1345.5 PRESSAVG: 3459600 725.432 186.646 144.197 186.646 422.345 83.4671 150.55 88.7157 -1180.3 GPRESSAVG: 3459600 723.578 180.609 128.153 192.403 415.996 79.353 151.531 94.9884 -1175.63 ENERGY: 3459600 6443.5291 12061.9177 5061.2276 255.1941 -113127.7337 1001.3531 1.1013 0.0000 35507.6630 -52795.7477 311.0961 -88303.4107 -52605.1814 310.4075 -12451.8032 -289.1400 457633.6196 -10.8417 -12.0181 SMD 3459700 -14.0831 -3.69808 -29.2634 0 -0 15.4405 PRESSURE: 3459700 -11496.6 64.4193 7.64532 64.4193 -11437.2 -188.553 11.0592 -172.464 -12997.3 GPRESSURE: 3459700 605.865 80.4168 30.7978 158.208 449.284 -168.55 -18.0614 -41.5782 -908.623 PRESSAVG: 3459700 777.235 104.477 138.355 104.477 375.405 148.975 140.384 159.396 -1141.24 GPRESSAVG: 3459700 776.471 103.743 144.787 89.8092 377.605 143.221 137.118 164.133 -1142.03 ENERGY: 3459700 6422.7402 12203.4374 5002.3662 259.5881 -113314.6617 1189.2539 1.4492 0.0000 35445.1836 -52790.6431 310.5487 -88235.8267 -52609.5277 310.4511 -11977.0533 48.8420 456917.3417 3.7997 4.0168 SMD 3459800 -14.0444 -3.89684 -29.0048 0 0 -74.7449 PRESSURE: 3459800 -11283.1 125.444 373.867 125.444 -11153.1 -314.631 387.553 -302.556 -13553.1 GPRESSURE: 3459800 813.549 132.655 264.315 120.406 479.333 -45.9763 291.544 -336.67 -1356.5 PRESSAVG: 3459800 776.024 32.3281 143.564 32.3281 527.727 -104.791 151.591 -87.875 -1236.64 GPRESSAVG: 3459800 773.353 34.7318 144.862 45.5871 533.203 -98.5561 140.468 -86.4332 -1231.83 ENERGY: 3459800 6431.7948 12182.1268 5037.8672 245.8289 -113527.9608 1388.9423 1.1989 0.0000 35425.3077 -52814.8942 310.3745 -88240.2019 -52628.8955 310.8499 -11996.4598 -21.2074 457063.7444 22.3718 24.9085 SMD 3459900 -14.0199 -4.11819 -29.0431 0 0 -61.7936 PRESSURE: 3459900 -11214.4 -31.6306 234.183 -31.6306 -11510 53.5537 240.858 63.3003 -12275.1 GPRESSURE: 3459900 701.303 -63.4371 286.751 -13.9598 734.279 111.946 361.397 62.7139 -624.518 PRESSAVG: 3459900 747.104 100.791 118.555 100.791 422.396 8.7905 131.439 20.1081 -1218 GPRESSAVG: 3459900 753.314 100.267 122.651 99.7404 428.202 19.6933 128.844 16.662 -1216.59 ENERGY: 3459900 6378.4133 12230.0689 4968.8814 244.6258 -113278.6401 1436.7222 0.6783 0.0000 35225.8371 -52793.4132 308.6269 -88019.2503 -52607.7306 309.6236 -11666.4818 270.3544 456823.4325 -16.1679 -11.6916 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3460000 -14.1491 -3.69677 -29.1847 0 0 -12.96 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3460000 WRITING COORDINATES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3460000 -11844.1 -97.6577 -23.4747 -97.6577 -12003.1 139.98 -24.614 150.123 -13471.9 GPRESSURE: 3460000 258.069 -18.7038 -22.5516 123.1 247.46 105.575 -66.9022 -141.851 -1393.74 PRESSAVG: 3460000 639.705 35.3407 87.2787 35.3407 414.3 -1.31077 89.3206 6.09915 -987.485 GPRESSAVG: 3460000 639.406 38.6763 71.8607 31.286 408.205 -18.151 95.1048 19.9754 -989.456 TIMING: 3460000 CPU: 50509.4, 0.0231266/step Wall: 50509.4, 0.0231266/step, 24.405 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460000 6396.1359 12152.8555 4992.6043 234.1897 -113132.9926 1136.0375 0.4717 0.0000 35457.5224 -52763.1756 310.6568 -88220.6980 -52579.5243 309.6645 -12439.7083 -296.0707 457995.2593 22.1731 19.3850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3460000 WRITING VELOCITIES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART VELOCITIES SMD 3460100 -14.2466 -3.37822 -29.2595 0 -0 12.6935 PRESSURE: 3460100 -12134.4 14.5605 -144.324 14.5605 -11864.3 102.226 -149.371 102.038 -13118.4 GPRESSURE: 3460100 293.227 95.4145 -156.067 183.112 292.949 155.868 -123.436 -112.802 -1185.67 PRESSAVG: 3460100 619.1 75.9705 -23.6114 75.9705 467.035 74.6939 -29.4452 80.5051 -1061.77 GPRESSAVG: 3460100 617.17 75.5154 -17.3035 75.5052 465.839 81.9117 -30.8281 67.3065 -1061.64 ENERGY: 3460100 6456.8129 12265.9116 4983.8508 242.5813 -113244.8944 1200.9796 0.6586 0.0000 35301.2308 -52792.8688 309.2874 -88094.0996 -52603.9240 310.4584 -12372.3790 -199.8308 457341.8166 8.1205 7.1224 SMD 3460200 -13.9316 -2.47217 -29.2173 0 0 -2.31312 PRESSURE: 3460200 -11740.3 361.767 -57.5401 361.767 -11637.5 357.992 -60.1598 353.58 -13042.7 GPRESSURE: 3460200 904.778 314.976 -159.586 269.776 627.429 404.863 -57.2184 212.759 -712.484 PRESSAVG: 3460200 644.31 141.502 -32.5627 141.502 503.449 104.683 -35.6598 101.81 -1126.01 GPRESSAVG: 3460200 646.627 141.913 -32.4676 144.779 497.964 111.57 -20.2274 106.707 -1124.73 ENERGY: 3460200 6462.5281 12312.4076 5038.2641 262.4346 -113367.7125 1280.9263 1.6155 0.0000 35270.2236 -52739.3128 309.0158 -88009.5363 -52548.8548 309.3961 -12140.1380 273.2409 456993.9076 7.2485 6.6214 SMD 3460300 -13.8188 -2.69522 -29.3584 0 -0 46.3391 PRESSURE: 3460300 -11911.9 369.355 106.662 369.355 -11921.9 312.476 103.606 313.412 -13931.5 GPRESSURE: 3460300 91.9186 218.471 232.929 88.1833 147.066 305.588 120.418 386.54 -1893.07 PRESSAVG: 3460300 627.589 124.961 -7.44173 124.961 463.141 202.414 -2.06152 191.15 -1149.66 GPRESSAVG: 3460300 624.161 118.823 -6.18983 118.205 469.695 188.223 -15.9169 199.753 -1160.29 ENERGY: 3460300 6434.4998 12201.0628 4958.3978 233.1577 -112980.1816 988.0725 1.7700 0.0000 35405.2195 -52758.0014 310.1985 -88163.2210 -52568.8607 310.1381 -12588.4212 -551.3631 457142.5937 -19.6432 -22.1431 SMD 3460400 -14.2234 -3.05377 -29.1735 0 0 -18.2457 PRESSURE: 3460400 -11336.9 314.276 34.1509 314.276 -10887.2 239.682 34.2228 247.075 -12466.2 GPRESSURE: 3460400 777.331 47.1202 79.2319 149.362 835.472 113.863 -141.475 172.865 -733.881 PRESSAVG: 3460400 698.127 80.7355 -123.316 80.7355 542.938 64.6005 -125.058 70.5505 -1168.35 GPRESSAVG: 3460400 699.451 84.5615 -117.601 87.7526 543.148 74.5486 -123.539 58.7186 -1159.44 ENERGY: 3460400 6452.7434 12267.1464 4987.5336 232.7033 -113388.5682 1380.2850 1.1411 0.0000 35330.2594 -52736.7561 309.5418 -88067.0155 -52548.5201 310.9281 -11563.4114 292.9738 456689.8910 24.2368 27.7202 SMD 3460500 -14.4238 -2.64959 -28.9933 0 0 -81.1971 PRESSURE: 3460500 -11848.3 132.36 -62.0741 132.36 -12216.7 27.2425 -37.7282 15.397 -13179.8 GPRESSURE: 3460500 535.068 -2.2235 -170.796 13.4926 -27.8964 -0.510305 -102.174 -25.1402 -1509.56 PRESSAVG: 3460500 552.64 48.3099 -15.9378 48.3099 528.96 89.6036 0.117396 85.8979 -1102 GPRESSAVG: 3460500 554.209 43.6195 -21.7158 50.5452 527.334 97.4179 -5.77818 87.2904 -1098.79 ENERGY: 3460500 6452.2581 12254.0763 4971.7605 252.1137 -113321.7688 1344.1700 2.1014 0.0000 35183.1130 -52862.1757 308.2526 -88045.2887 -52683.5239 309.9247 -12414.9237 -334.1303 457765.6639 -6.8006 -5.7484 SMD 3460600 -13.9038 -2.99055 -29.2437 0 -0 5.4531 PRESSURE: 3460600 -11886.7 191.562 125.432 191.562 -11299.6 3.27869 134.679 10.3854 -12911.3 GPRESSURE: 3460600 483.974 139.455 182.642 152.144 780.373 35.7964 95.7348 102.67 -1066.76 PRESSAVG: 3460600 531.163 -20.0431 -34.4742 -20.0431 469.667 38.6545 -22.9939 41.4103 -1036.76 GPRESSAVG: 3460600 535.526 -0.156833 -24.4098 -30.6878 473.359 37.4587 -18.5753 39.1579 -1043.54 ENERGY: 3460600 6346.4242 12301.1116 4928.5928 246.5132 -113069.0986 1049.4172 2.0945 0.0000 35244.5013 -52950.4439 308.7904 -88194.9452 -52760.1008 309.1846 -12032.5554 65.8634 457151.0351 -11.9778 -11.5530 SMD 3460700 -13.355 -3.07049 -28.8999 0 0 -114.323 PRESSURE: 3460700 -11760.3 124.441 -146.504 124.441 -10820.6 396.237 -146.113 400.932 -13001.7 GPRESSURE: 3460700 651.602 37.9008 -77.4762 77.7095 1317.12 385.453 -157.913 301.916 -686.09 PRESSAVG: 3460700 609.033 88.8584 51.8675 88.8584 555.317 53.088 54.1178 59.6155 -1142.78 GPRESSAVG: 3460700 608.967 65.7762 44.25 100.587 560.662 43.6155 53.2317 62.862 -1147.81 ENERGY: 3460700 6367.8026 12145.7498 5011.7672 240.7768 -113276.3449 1294.2739 1.5031 0.0000 35349.1408 -52865.3306 309.7072 -88214.4714 -52671.7382 308.7655 -11860.8569 427.5428 455071.2375 7.1888 7.2722 SMD 3460800 -13.4357 -3.31989 -28.6533 0 0 -200.354 PRESSURE: 3460800 -12033.1 -14.8531 56.9816 -14.8531 -11796.2 43.9001 67.1918 42.824 -13699 GPRESSURE: 3460800 588.041 -19.3112 -115.611 -184.89 395.019 -99.0038 -44.9256 -194.039 -1326.87 PRESSAVG: 3460800 613.81 -74.3493 41.7242 -74.3493 589.235 78.2775 46.1584 78.9402 -1197.02 GPRESSAVG: 3460800 599.031 -66.6769 41.7051 -77.1051 580.271 70.6443 57.6346 72.64 -1187.26 ENERGY: 3460800 6402.3121 12221.2483 4936.2318 251.6332 -112903.5108 1023.8065 0.9472 0.0000 35232.3018 -52835.0300 308.6835 -88067.3318 -52651.7462 309.5641 -12509.4200 -114.6028 454982.6510 2.0072 -2.6541 SMD 3460900 -13.739 -3.4784 -28.8825 0 0 -121.074 PRESSURE: 3460900 -11215.7 547.656 243.572 547.656 -11652.7 -185.071 245.277 -182.507 -12977.2 GPRESSURE: 3460900 915.714 323.188 42.5432 297.041 740.613 -126.544 117.086 -200.671 -967.783 PRESSAVG: 3460900 645.656 14.3771 86.1576 14.3771 542.042 71.5923 93.048 75.5724 -1246.83 GPRESSAVG: 3460900 650.576 21.7374 83.781 6.7789 544.627 80.836 85.7175 75.7975 -1255.72 ENERGY: 3460900 6448.6095 12243.0429 4978.4809 237.6456 -113236.5456 1131.9936 1.1095 0.0000 35457.9616 -52737.7022 310.6606 -88195.6637 -52555.5544 309.7811 -11948.5383 229.5145 454371.7700 -19.7112 -20.1734 SMD 3461000 -13.6774 -3.0259 -29.0105 0 0 -76.9479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3461000 -11460.5 2.70211 -245.504 2.70211 -11627.6 8.48666 -246.491 19.214 -13280.5 GPRESSURE: 3461000 330.212 139.178 -245.026 335.32 630.425 -51.831 100.233 161.086 -1195.65 PRESSAVG: 3461000 537.954 32.4768 29.6663 32.4768 512.51 -3.54049 26.7535 3.19215 -997.73 GPRESSAVG: 3461000 542.128 25.7524 27.2842 47.5205 512.812 -8.55869 29.1141 19.8637 -997.26 TIMING: 3461000 CPU: 50532.4, 0.0229562/step Wall: 50532.4, 0.0229562/step, 24.2188 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3461000 6393.9291 12180.2043 4951.7129 254.6245 -113046.0755 1154.0927 1.1416 0.0000 35352.4014 -52757.9691 309.7358 -88110.3705 -52576.5111 310.5710 -12122.8557 -78.3372 455634.4525 17.5782 19.2269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3461000 WRITING COORDINATES TO DCD FILE AT STEP 3461000 WRITING COORDINATES TO RESTART FILE AT STEP 3461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3461000 FINISHED WRITING RESTART VELOCITIES SMD 3461100 -13.7303 -2.8392 -29.4224 0 -0 65.8055 PRESSURE: 3461100 -11303.4 -68.2387 -359.794 -68.2387 -11661.5 106.097 -363.066 113.6 -13071.7 GPRESSURE: 3461100 736.252 40.6516 -315.406 99.1207 265.396 138.195 -115.296 124.642 -1077.49 PRESSAVG: 3461100 579.972 16.2871 -80.9806 16.2871 496.107 148.5 -85.6774 154.125 -1123.19 GPRESSAVG: 3461100 584.624 28.6908 -77.6379 5.15921 490.922 163.621 -85.4812 137.296 -1117.74 ENERGY: 3461100 6339.1765 12232.3285 4990.9398 246.0415 -113189.1751 1256.0112 1.2355 0.0000 35379.8540 -52743.5881 309.9763 -88123.4421 -52547.6603 308.9547 -12012.1733 -25.2791 456535.5496 -15.7040 -14.0643 SMD 3461200 -13.479 -2.97684 -29.3271 0 -0 32.3386 PRESSURE: 3461200 -12101.2 151.854 197.599 151.854 -11104.8 -568.326 187.301 -571.154 -13359 GPRESSURE: 3461200 542.628 65.7682 -24.2146 91.1339 812.107 -224.475 204.402 -236.578 -1066.62 PRESSAVG: 3461200 687.154 93.7984 13.21 93.7984 504.107 86.0732 6.52308 88.642 -1098.06 GPRESSAVG: 3461200 688.683 89.5533 18.991 87.725 506.52 87.2419 11.6435 89.4919 -1094.1 ENERGY: 3461200 6324.6605 12153.8142 4938.2031 244.4418 -113312.8505 1194.5144 0.9233 0.0000 35609.8672 -52846.4260 311.9915 -88456.2933 -52665.9905 309.8831 -12188.3341 96.0397 456422.4024 31.0667 33.6999 SMD 3461300 -13.5547 -2.94857 -28.925 0 0 -107.703 PRESSURE: 3461300 -12183.1 25.4741 224.004 25.4741 -11807.5 -254.959 217.891 -258.664 -13606.8 GPRESSURE: 3461300 364.909 50.8323 48.36 40.0829 126.448 -180.842 266.24 -39.2242 -1471.25 PRESSAVG: 3461300 536.36 48.5669 -33.4631 48.5669 534.807 27.6666 -40.2071 26.7108 -1126.49 GPRESSAVG: 3461300 532.626 40.4012 -44.7171 52.5876 542.566 18.6334 -52.2055 23.128 -1134.47 ENERGY: 3461300 6398.6479 12217.6928 4978.7073 227.3040 -113167.4147 1108.8983 1.9746 0.0000 35351.5168 -52882.6729 309.7280 -88234.1897 -52694.8549 310.3449 -12532.4488 -326.6293 457073.1081 -18.4413 -19.7587 SMD 3461400 -13.7482 -3.44429 -28.9027 0 0 -115.772 PRESSURE: 3461400 -11586.4 406.461 210.909 406.461 -12052.9 -114.266 207.277 -117.693 -13758.5 GPRESSURE: 3461400 487.216 139.206 285.227 127.947 263.444 -107.968 295.103 -68.7492 -1397.88 PRESSAVG: 3461400 682.528 108.904 23.8308 108.904 509.643 39.9436 18.4464 33.9432 -1158.55 GPRESSAVG: 3461400 682.159 110.388 25.656 112.197 505.997 38.8947 27.3615 46.7101 -1157.85 ENERGY: 3461400 6319.9479 12304.6136 4981.2515 263.8091 -113323.8771 1152.6382 2.0569 0.0000 35337.5217 -52962.0383 309.6054 -88299.5599 -52776.7447 309.9919 -12465.9446 -215.7414 457019.4734 11.2080 10.1016 SMD 3461500 -13.7429 -3.38813 -29.0956 0 0 -49.1379 PRESSURE: 3461500 -11282.7 328.94 127.075 328.94 -11751.4 266.826 128.721 259.797 -13656.2 GPRESSURE: 3461500 609.781 111.052 107.987 262.599 357.999 345.714 93.002 216.356 -1143.87 PRESSAVG: 3461500 595.736 126.41 -2.81046 126.41 400.967 41.256 -2.9717 34.1583 -1074.69 GPRESSAVG: 3461500 589.454 120.803 11.6052 122.258 403.742 55.5158 -5.24913 19.9349 -1066.83 ENERGY: 3461500 6430.8304 12111.0635 5028.5652 243.6382 -113094.5930 1188.9071 1.2990 0.0000 35078.3261 -53011.9636 307.3345 -88090.2896 -52824.3515 309.5478 -12230.1034 -58.6959 457584.4333 -25.9966 -24.5453 SMD 3461600 -13.7186 -3.34236 -29.2317 0 0 -2.19222 PRESSURE: 3461600 -11221 312.059 334.671 312.059 -11182.2 142.299 330.038 140.547 -13365.4 GPRESSURE: 3461600 895.177 325.188 318.823 351.905 825.795 273.834 65.8053 175.908 -818.28 PRESSAVG: 3461600 608.092 100.97 146.325 100.97 461.917 133.849 144.437 130.085 -1099.97 GPRESSAVG: 3461600 610.643 109.701 132.667 97.8608 455.153 125.129 141.97 133.113 -1099.78 ENERGY: 3461600 6358.7546 12198.3871 4988.0631 247.4755 -113261.8236 1302.9524 1.4970 0.0000 35092.9770 -53071.7170 307.4628 -88164.6940 -52887.0230 308.6879 -11922.8693 300.8973 456049.2570 -9.9866 -11.3287 SMD 3461700 -13.6684 -3.52718 -29.0682 0 0 -59.3361 PRESSURE: 3461700 -11767.4 127.066 336.548 127.066 -11830.7 121.539 332.238 127.072 -13621.1 GPRESSURE: 3461700 575.006 52.4946 -41.1225 -106.541 361.38 93.295 376.734 252.502 -1450.55 PRESSAVG: 3461700 652.823 143.209 17.6181 143.209 459.729 197.779 10.911 196.486 -1163.84 GPRESSAVG: 3461700 656.085 138.679 23.149 144.869 467.414 194.754 9.70511 210.365 -1169.23 ENERGY: 3461700 6383.4069 12122.3508 4998.3064 262.3929 -113355.1613 1122.4019 1.3893 0.0000 35451.2816 -53013.6316 310.6021 -88464.9132 -52820.5280 309.6889 -12406.4394 -171.3882 456428.2493 -17.0971 -15.2439 SMD 3461800 -13.5533 -3.73358 -29.1134 0 0 -43.9705 PRESSURE: 3461800 -11605.7 252.553 127.801 252.553 -12366.4 458.992 122.719 466.232 -13225.6 GPRESSURE: 3461800 437.735 9.47327 113.882 17.259 216.574 526.974 109.235 391.468 -1325.62 PRESSAVG: 3461800 723.554 130.898 59.0578 130.898 553.6 144.38 53.8981 148.373 -1239.65 GPRESSAVG: 3461800 720.45 125.013 62.9669 139.781 547.392 141.384 57.0116 140.589 -1241.95 ENERGY: 3461800 6442.7475 12197.1288 5043.5063 234.4484 -113246.9105 1084.3114 0.8321 0.0000 35291.3836 -52952.5524 309.2012 -88243.9361 -52770.1414 309.8872 -12399.2329 -223.7709 455324.5085 12.5027 8.6315 SMD 3461900 -13.4015 -3.83712 -29.0009 0 0 -83.4184 PRESSURE: 3461900 -11392.4 -55.4298 -75.8785 -55.4298 -11803.5 -162.93 -87.3686 -158.567 -12694.3 GPRESSURE: 3461900 919.996 -190.48 -23.315 -205.702 872.547 -22.2027 -106.066 160.674 -753.242 PRESSAVG: 3461900 673.441 65.103 69.67 65.103 435.857 52.8 59.3099 57.7427 -1149.27 GPRESSAVG: 3461900 675.12 79.6033 58.4386 45.2211 438.136 52.5479 65.3715 62.0406 -1152.31 ENERGY: 3461900 6288.9094 12400.4594 4972.7464 267.6659 -113361.0939 1228.4496 1.2823 0.0000 35346.9466 -52854.6343 309.6880 -88201.5809 -52664.6973 309.8498 -11963.4256 346.4337 455421.1926 -13.3228 -13.0179 SMD 3462000 -13.3172 -3.94535 -28.9707 0 0 -94.2493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3462000 -11543 59.7245 49.108 59.7245 -12001 373.057 37.565 375.807 -13179 GPRESSURE: 3462000 581.79 42.7709 80.1545 344.15 491.093 491.879 150.549 380.368 -1213.97 PRESSAVG: 3462000 687.908 55.8915 94.738 55.8915 528.932 89.7302 83.7689 91.6706 -1155.96 GPRESSAVG: 3462000 677.267 51.4077 102.404 69.2889 528.423 95.8411 83.504 85.0307 -1151.48 TIMING: 3462000 CPU: 50555.5, 0.0231496/step Wall: 50555.5, 0.0231496/step, 24.4164 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3462000 6410.0115 12244.9004 5049.9837 243.1415 -112977.8683 1050.0391 1.2287 0.0000 35125.3702 -52853.1932 307.7466 -87978.5634 -52665.4554 309.2544 -12241.0305 -47.0300 456383.5021 20.2944 18.0691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3462000 WRITING COORDINATES TO DCD FILE AT STEP 3462000 WRITING COORDINATES TO RESTART FILE AT STEP 3462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3462000 FINISHED WRITING RESTART VELOCITIES SMD 3462100 -12.9473 -3.9069 -29.2831 0 -0 13.9174 PRESSURE: 3462100 -11324.3 117.291 168.814 117.291 -11736 62.8578 169.375 56.0833 -13066.1 GPRESSURE: 3462100 630.559 157.991 299.961 227.836 337.829 -120.141 348.296 46.0449 -1218.2 PRESSAVG: 3462100 557.519 97.0114 66.0989 97.0114 481.668 -76.6065 61.5582 -76.4263 -1028.1 GPRESSAVG: 3462100 561.347 93.3511 64.1878 97.1752 473.002 -73.1039 57.1017 -75.3242 -1030.56 ENERGY: 3462100 6393.4757 12295.2176 5005.7275 255.6141 -113051.7668 1142.3835 0.7250 0.0000 35160.5358 -52798.0878 308.0547 -87958.6236 -52615.1122 309.3427 -12042.1386 -83.2720 456282.9448 3.6955 1.2627 SMD 3462200 -12.618 -3.45346 -29.2659 0 -0 7.60641 PRESSURE: 3462200 -11178.7 529.266 234.198 529.266 -11246.2 663.485 232.766 661.412 -13050.3 GPRESSURE: 3462200 1026.87 229.679 410.215 284.854 732.965 378.596 36.4964 402.713 -1038.16 PRESSAVG: 3462200 636.426 147.42 74.7278 147.42 510.217 54.6392 73.6225 52.6134 -1191.5 GPRESSAVG: 3462200 651.98 144.237 68.2961 153.641 511.108 48.406 72.2199 50.9302 -1194.14 ENERGY: 3462200 6380.1437 12270.4850 4960.4827 234.2998 -113329.2495 1398.4765 1.1890 0.0000 35218.8726 -52865.3001 308.5659 -88084.1728 -52676.1789 309.1770 -11825.0594 240.5563 455528.6792 -14.9542 -10.3521 SMD 3462300 -13.0671 -3.36785 -29.1907 0 0 -18.8625 PRESSURE: 3462300 -11759.4 284.594 -134.577 284.594 -11291.8 214.721 -131.096 214.015 -13500.6 GPRESSURE: 3462300 385.749 220.584 15.656 222.234 684.471 167.552 10.843 214.25 -1215.28 PRESSAVG: 3462300 691.584 115.21 68.4319 115.21 598.579 97.9199 69.0429 94.114 -1248.98 GPRESSAVG: 3462300 683.607 125.13 72.3829 95.8013 602.547 103.971 69.0368 98.3549 -1236.84 ENERGY: 3462300 6321.2003 12275.3346 4990.1977 239.0097 -113562.2845 1348.7461 1.0065 0.0000 35584.8329 -52801.9567 311.7722 -88386.7896 -52609.5414 310.3343 -12183.9575 -48.3534 456579.4108 13.7271 16.4364 SMD 3462400 -13.3555 -3.20494 -28.7785 0 0 -162.414 PRESSURE: 3462400 -11192.8 -7.55844 450.189 -7.55844 -11636.7 12.7337 453.806 5.16145 -13637.3 GPRESSURE: 3462400 907.446 -105.626 190.068 -63.7585 685.796 150.324 180.088 112.748 -1145.02 PRESSAVG: 3462400 764.878 -8.79046 -16.1248 -8.79046 517.048 -15.3975 -12.2358 -19.7746 -1247.61 GPRESSAVG: 3462400 770.166 -12.2319 -19.5101 6.9834 528.137 -8.43974 -15.417 -19.4539 -1256.44 ENERGY: 3462400 6402.7008 12201.0006 5000.1301 242.7878 -113449.0761 1396.6224 0.8081 0.0000 35441.6112 -52763.4151 310.5174 -88205.0263 -52571.7812 310.2843 -12155.5819 149.4072 456028.2419 11.4374 13.9529 SMD 3462500 -14.259 -3.36912 -29.0191 0 0 -79.1707 PRESSURE: 3462500 -11286.5 -288.615 110.185 -288.615 -11952.8 -386.389 106.439 -394.036 -13341.2 GPRESSURE: 3462500 1024.33 -271.447 101.926 -251.352 293.582 -124.147 96.9503 -255.27 -1044.84 PRESSAVG: 3462500 778.186 57.3462 193.034 57.3462 511.476 31.3911 194.142 23.6974 -1266.3 GPRESSAVG: 3462500 780.682 53.0458 198.183 51.3007 502.41 37.2259 198.067 9.09423 -1268.3 ENERGY: 3462500 6348.3658 12329.7340 4971.8123 241.3806 -113302.4632 1333.4196 0.7707 0.0000 35233.3261 -52843.6541 308.6925 -88076.9802 -52659.5634 309.8953 -12193.5183 91.0260 455152.4402 7.7870 4.9295 SMD 3462600 -13.9437 -3.15097 -28.8927 0 0 -123.443 PRESSURE: 3462600 -11493.4 332.482 8.96022 332.482 -11508.9 -462.624 12.4981 -478.254 -13503 GPRESSURE: 3462600 1002.8 -40.9495 -50.874 147.253 568.373 -292.273 45.4766 -251.249 -1344.67 PRESSAVG: 3462600 830.157 30.0414 96.783 30.0414 466.743 -81.6877 98.5344 -91.7182 -1298.85 GPRESSAVG: 3462600 825.518 30.583 105.468 29.902 464.827 -93.4364 104.569 -82.2552 -1302.73 ENERGY: 3462600 6404.0759 12334.7763 4968.9093 247.7321 -113392.2682 1358.3815 1.1913 0.0000 35203.3658 -52873.8361 308.4300 -88077.2018 -52691.5587 309.7323 -12168.4032 75.5008 455445.9618 -0.6498 -4.1277 SMD 3462700 -13.9663 -2.88666 -29.1576 0 0 -31.7466 PRESSURE: 3462700 -11330.7 238.47 21.6758 238.47 -11741 -501.136 21.1552 -509.645 -14022.9 GPRESSURE: 3462700 734.047 312.752 -220.723 407.965 170.367 -322.705 -136.224 -357.053 -1952.69 PRESSAVG: 3462700 760.041 94.865 88.6969 94.865 505.716 -45.997 90.5439 -55.7688 -1266.09 GPRESSAVG: 3462700 750.578 89.9126 83.3757 110.275 506.602 -39.8838 90.9523 -62.078 -1261.35 ENERGY: 3462700 6378.6995 12233.2570 4980.5006 254.3675 -113369.4772 1390.8616 1.0582 0.0000 35200.6227 -52930.1100 308.4060 -88130.7328 -52742.8895 308.9595 -12364.8710 -349.4258 456378.8557 -0.1110 -1.3889 SMD 3462800 -14.2809 -2.60507 -29.4553 0 -0 71.31 PRESSURE: 3462800 -11076.4 137.583 142.011 137.583 -10903.2 118.321 137.658 116.602 -13104.8 GPRESSURE: 3462800 1101.87 199.262 1.00475 195.002 903.313 186.631 139.137 188.381 -975.275 PRESSAVG: 3462800 740.824 148.41 114.223 148.41 492.081 -91.9725 109.491 -99.3353 -1274.27 GPRESSAVG: 3462800 747.047 154.17 106.388 136.621 499.806 -105.976 96.4399 -93.75 -1279.85 ENERGY: 3462800 6312.8074 12217.5458 4971.3477 254.3133 -113635.7964 1498.1430 0.9997 0.0000 35436.7672 -52943.8722 310.4749 -88380.6394 -52751.6552 308.9427 -11694.7924 343.3026 455728.9183 -13.7869 -10.9976 SMD 3462900 -14.6213 -2.7881 -29.842 0 -0 205.317 PRESSURE: 3462900 -11690 97.0612 214.6 97.0612 -12263.1 -103.395 211.536 -108.649 -13710 GPRESSURE: 3462900 226.579 121.853 299.99 -85.2196 43.6836 8.63339 194.757 -60.2646 -1647.42 PRESSAVG: 3462900 687.243 10.6512 85.5609 10.6512 566.095 54.6436 83.6565 53.9518 -1241.99 GPRESSAVG: 3462900 686.576 1.35625 93.6464 15.4968 568.752 50.3084 92.0466 65.1893 -1234.61 ENERGY: 3462900 6385.5199 12333.6490 5016.5862 237.3715 -113085.4255 1063.8406 1.0837 0.0000 35037.4789 -53009.8957 306.9766 -88047.3745 -52825.4549 308.5609 -12554.3573 -459.0522 456643.4627 3.7813 6.9060 SMD 3463000 -14.865 -2.74253 -29.6476 0 -0 137.445 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3463000 -11222.2 504.91 -119.373 504.91 -12082.7 68.046 -112.796 38.1499 -13437 GPRESSURE: 3463000 688.989 180.048 -220.82 206.859 274.174 58.7366 -222.235 18.533 -1170.6 PRESSAVG: 3463000 770.995 140.257 34.1758 140.257 507.805 -15.8277 42.0319 -38.8622 -1244.92 GPRESSAVG: 3463000 770.805 142.542 22.3714 142.166 502.686 1.3847 47.2717 -57.7587 -1248.22 TIMING: 3463000 CPU: 50578.7, 0.0232125/step Wall: 50578.7, 0.0232125/step, 24.4763 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3463000 6339.7099 12347.8817 5023.3469 239.3996 -113473.2985 1382.9761 2.2704 0.0000 35197.7507 -52939.9631 308.3808 -88137.7138 -52755.3018 308.8657 -12247.3141 -69.1456 455061.7305 11.2951 8.4246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3463000 WRITING COORDINATES TO DCD FILE AT STEP 3463000 WRITING COORDINATES TO RESTART FILE AT STEP 3463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3463000 FINISHED WRITING RESTART VELOCITIES SMD 3463100 -14.5615 -2.78903 -29.65 0 -0 137.899 PRESSURE: 3463100 -11140.6 40.0186 137.318 40.0186 -11723.2 -256.009 140.597 -264.256 -13353.7 GPRESSURE: 3463100 1096.59 2.14907 225.28 -221.341 430.63 7.26738 134.399 20.8703 -992.39 PRESSAVG: 3463100 778.37 150.508 48.0409 150.508 419.942 13.9623 47.4078 -1.07642 -1206.61 GPRESSAVG: 3463100 781.12 161.59 54.7033 142.403 419.688 3.86808 43.3771 18.7254 -1206.88 ENERGY: 3463100 6444.3236 12324.6884 5013.3748 249.2870 -113470.5539 1197.8437 1.3597 0.0000 35371.3186 -52868.3580 309.9015 -88239.6766 -52682.6980 309.5748 -12072.4993 178.2764 455666.4219 -2.7669 -2.0237 SMD 3463200 -14.1189 -2.30133 -29.4525 0 -0 68.9552 PRESSURE: 3463200 -11755.2 305.327 -15.8293 305.327 -11301 -160.615 -11.2983 -164.554 -12731.9 GPRESSURE: 3463200 749.721 193.436 22.3336 21.5157 971.51 69.2746 80.3367 -11.1862 -458.516 PRESSAVG: 3463200 658.422 128.238 128.714 128.238 525.5 4.64396 132.222 -4.42562 -1230.76 GPRESSAVG: 3463200 662.113 124.888 139.05 138.3 526.206 6.04251 126.232 -22.698 -1227.75 ENERGY: 3463200 6372.2692 12386.1031 4969.0270 230.8517 -113614.9373 1353.9769 1.1144 0.0000 35342.8764 -52958.7186 309.6523 -88301.5949 -52769.6252 309.6217 -11929.3578 420.9050 455659.6368 -15.6114 -13.1431 LDB: ============= START OF LOAD BALANCING ============== 50591 LDB: ============== END OF LOAD BALANCING =============== 50591 SMD 3463300 -14.1575 -2.32112 -29.0418 0 0 -74.0759 PRESSURE: 3463300 -11680.4 431.24 -2.39556 431.24 -11553.4 -40.148 -0.570634 -46.3717 -13458.3 GPRESSURE: 3463300 753.347 73.0245 -2.80869 245.018 633.985 -42.3334 -21.4348 -36.1522 -1218.22 PRESSAVG: 3463300 598.433 115.144 40.716 115.144 553.894 100.074 46.4878 91.4381 -1135.37 GPRESSAVG: 3463300 595.21 121.053 36.0827 111.104 545.121 97.5359 51.2034 91.2168 -1136.03 ENERGY: 3463300 6423.4522 12289.9810 4997.9684 242.1833 -113410.6920 1253.2731 0.3548 0.0000 35196.4465 -53007.0327 308.3694 -88203.4792 -52824.5467 309.2669 -12230.6872 56.3707 456485.8903 5.6518 1.4347 LDB: ============= START OF LOAD BALANCING ============== 50593.4 LDB: TIME 50593.4 LOAD: AVG 1.50812 MAX 1.54633 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22533 LDB: TIME 50593.4 LOAD: AVG 1.50812 MAX 1.54633 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22533 LDB: ============== END OF LOAD BALANCING =============== 50593.4 SMD 3463400 -14.079 -2.70511 -28.5639 0 0 -240.44 PRESSURE: 3463400 -11913.8 307.571 -192.279 307.571 -12005 -215.587 -188.496 -229.457 -13810.5 GPRESSURE: 3463400 108.936 186.854 31.5041 153.469 -180.254 -185.427 -83.996 -226.249 -1636.69 PRESSAVG: 3463400 699.207 220.673 18.9088 220.673 545.726 -6.77307 24.1134 -17.9008 -1223.36 GPRESSAVG: 3463400 694.774 211.861 21.0729 217.2 549.85 3.42081 13.2287 -25.5209 -1227.94 ENERGY: 3463400 6532.6498 12331.3994 4945.0240 248.4083 -113116.9023 964.6492 0.5693 0.0000 35152.8057 -52941.3965 307.9870 -88094.2022 -52750.7196 309.0841 -12576.4386 -569.3371 456677.4918 7.1893 5.5626 SMD 3463500 -14.03 -2.52486 -28.5211 0 0 -255.638 PRESSURE: 3463500 -11928.5 379.843 -279.783 379.843 -11325.4 42.7607 -274.817 27.1609 -13369.9 GPRESSURE: 3463500 398.421 -42.6251 -136.779 148.704 398.51 142.675 -175.319 27.2127 -1199.64 PRESSAVG: 3463500 530.967 82.4095 79.747 82.4095 454.648 78.1479 83.8515 64.5372 -1114.01 GPRESSAVG: 3463500 537.139 84.2258 77.6872 68.5056 456.615 77.5708 94.4465 79.4394 -1109.38 ENERGY: 3463500 6428.0338 12333.2213 5004.0224 240.4826 -113356.7314 1164.0029 0.5311 0.0000 35288.4731 -52897.9641 309.1757 -88186.4372 -52706.7445 309.1139 -12207.9212 -134.2362 456253.9194 -42.7973 -38.5420 SMD 3463600 -14.361 -2.31187 -28.5598 0 0 -242.554 PRESSURE: 3463600 -11784.6 46.3768 -0.331835 46.3768 -11791.2 650.151 15.694 620.645 -13193 GPRESSURE: 3463600 552.581 114.726 -218.244 -26.2555 592.696 527.574 105.099 392.748 -1066.87 PRESSAVG: 3463600 633.86 169.38 53.1786 169.38 514.856 99.4328 71.0102 61.3998 -1187.2 GPRESSAVG: 3463600 636.106 163.281 43.8073 176.559 511.591 96.1542 69.6126 54.8788 -1186.65 ENERGY: 3463600 6412.0347 12283.5740 5071.8557 249.7679 -113423.8221 1186.9990 0.5815 0.0000 35267.2070 -52951.8024 308.9893 -88219.0094 -52765.0780 309.7424 -12256.2366 26.1361 456267.9566 -12.8272 -12.9850 SMD 3463700 -14.2369 -2.50348 -29.217 0 0 -14.5816 PRESSURE: 3463700 -11824.9 -263.494 366.585 -263.494 -11620 218.92 369.738 218.19 -13374.9 GPRESSURE: 3463700 697.131 12.0486 75.2961 51.2397 814.376 5.2796 52.7287 -13.8997 -1094.16 PRESSAVG: 3463700 639.095 24.7972 35.9069 24.7972 516.403 8.68049 41.3669 5.97545 -1172.71 GPRESSAVG: 3463700 636.201 28.4878 31.5823 28.9628 516.519 5.78896 42.8148 12.3697 -1172.06 ENERGY: 3463700 6394.7581 12283.6326 5045.5418 266.8057 -113512.9536 1263.7731 0.7828 0.0000 35355.6903 -52901.9693 309.7646 -88257.6596 -52713.1568 309.5463 -12273.2490 139.1163 455163.2114 -5.7380 -6.4477 SMD 3463800 -14.2702 -2.12326 -29.6447 0 -0 133.627 PRESSURE: 3463800 -11886 41.2337 115.072 41.2337 -11475.7 -340.771 153.02 -402.066 -13037.3 GPRESSURE: 3463800 509.467 64.7218 -16.556 -16.0513 865.52 -136.291 125.67 -71.6282 -1013.65 PRESSAVG: 3463800 563.957 70.1137 29.7219 70.1137 578.318 14.1573 45.5505 -8.2073 -1008.1 GPRESSAVG: 3463800 563.042 64.9899 37.9604 80.8793 575.153 22.081 48.1778 -1.73122 -1012.62 ENERGY: 3463800 6531.7472 12227.9084 5032.3741 265.1205 -113177.9071 1022.0293 1.4088 0.0000 35371.6088 -52725.7099 309.9040 -88097.3187 -52540.2042 309.9842 -12132.9959 120.4463 455871.4675 44.7243 41.8589 SMD 3463900 -14.1898 -2.26866 -29.5388 0 -0 96.5198 PRESSURE: 3463900 -12052.9 -146.38 -221.829 -146.38 -11679.3 347.192 -213.297 335.594 -13921.7 GPRESSURE: 3463900 -21.5522 -27.3231 -159.065 -90.017 507.404 396.283 -75.3507 186.468 -1558.05 PRESSAVG: 3463900 639.671 57.3339 -22.0164 57.3339 592.377 47.4022 -9.20986 32.2947 -1157.68 GPRESSAVG: 3463900 630.317 51.2845 -20.9009 51.9919 596.152 43.3951 -15.4451 27.7716 -1157.29 ENERGY: 3463900 6505.8655 12256.0032 5044.2607 244.4892 -113383.4824 1060.3665 0.9019 0.0000 35444.7071 -52826.8884 310.5445 -88271.5954 -52637.8120 310.8243 -12551.2643 -357.3999 455278.4542 24.7892 23.0601 SMD 3464000 -14.3371 -2.42264 -28.4246 0 0 -290.917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3464000 -11117 -33.4485 95.2779 -33.4485 -11295.4 -164.703 102.652 -174.669 -13461.6 GPRESSURE: 3464000 1095.71 -73.7842 78.7563 -22.4818 902.238 -16.9011 31.7255 14.4329 -1015.83 PRESSAVG: 3464000 597.666 118.659 -21.7723 118.659 476.194 49.5363 -11.3672 32.9215 -1176.31 GPRESSAVG: 3464000 597.833 127.544 -23.6592 109.492 472.205 49.2984 -7.89995 30.3103 -1164.19 TIMING: 3464000 CPU: 50602, 0.0232624/step Wall: 50602, 0.0232624/step, 24.5225 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3464000 6396.0368 12271.3716 5079.7202 255.2295 -113329.3033 1236.5289 0.7773 0.0000 35303.4652 -52786.1737 309.3070 -88089.6389 -52597.7294 309.8361 -11958.0009 327.3742 455618.0685 -34.1515 -31.3822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3464000 WRITING COORDINATES TO DCD FILE AT STEP 3464000 WRITING COORDINATES TO RESTART FILE AT STEP 3464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3464000 FINISHED WRITING RESTART VELOCITIES SMD 3464100 -14.0423 -2.78452 -28.2075 0 0 -366.685 PRESSURE: 3464100 -11746.1 356.174 160.301 356.174 -11945.4 -213.636 162.413 -224.746 -13518.1 GPRESSURE: 3464100 406.242 147.703 138.34 84.4153 322.819 -189.31 113.755 -86.4749 -1244.47 PRESSAVG: 3464100 685.568 63.6172 -43.5414 63.6172 458.673 26.5689 -39.2695 18.0753 -1098.32 GPRESSAVG: 3464100 688.723 67.9063 -45.353 72.9217 460.345 18.5789 -40.9127 18.9917 -1107.79 ENERGY: 3464100 6561.9651 12404.1162 5033.3211 254.0721 -113356.1991 1215.2245 0.8680 0.0000 35196.9072 -52689.7247 308.3734 -87886.6319 -52507.9645 309.9091 -12403.1707 -171.8033 456432.3498 15.3081 13.7580 SMD 3464200 -13.629 -2.48673 -28.6017 0 0 -230.086 PRESSURE: 3464200 -11357.2 237.575 171.44 237.575 -11798.6 -40.6093 173.977 -50.3573 -13336.3 GPRESSURE: 3464200 686.261 -156.99 75.737 -128.698 497.839 -204.549 141.484 -191.209 -1002.89 PRESSAVG: 3464200 624.823 46.0653 56.8753 46.0653 445.972 -16.2288 59.731 -28.4639 -1116.26 GPRESSAVG: 3464200 627.584 36.2786 65.4042 46.5525 452.378 -24.2498 42.9397 -25.0601 -1121.55 ENERGY: 3464200 6474.4303 12189.4469 5100.5811 261.7726 -113471.4400 1159.0690 0.7405 0.0000 35583.3284 -52702.0713 311.7590 -88285.3997 -52513.5063 310.2759 -12164.0042 60.4048 455846.8933 -15.1546 -13.8610 SMD 3464300 -13.5764 -2.44485 -28.5369 0 0 -252.931 PRESSURE: 3464300 -11000.4 581.851 -52.8614 581.851 -11226.2 126.086 -47.57 113.992 -13017.9 GPRESSURE: 3464300 1047.65 311.322 -89.0624 143.428 642.369 -148.599 77.4492 -31.3828 -974.236 PRESSAVG: 3464300 716.217 40.4402 -56.7829 40.4402 511.987 -139.77 -50.3725 -149.221 -1185.29 GPRESSAVG: 3464300 715.231 49.2579 -65.9205 27.4665 512.255 -135.953 -31.938 -155.785 -1184.35 ENERGY: 3464300 6497.4968 12340.1390 5047.1608 244.7903 -113285.7722 1178.3764 1.6686 0.0000 35188.1693 -52787.9710 308.2969 -87976.1402 -52605.2797 310.2855 -11748.1709 238.5949 455776.5861 14.3060 14.3789 SMD 3464400 -13.811 -2.24958 -28.1669 0 0 -381.833 PRESSURE: 3464400 -12346.1 202.887 -100.408 202.887 -12099.2 529.948 -96.8561 514.327 -13136 GPRESSURE: 3464400 339.052 -3.58047 -13.2372 71.4389 -75.2676 289.909 101.662 302.246 -1097.58 PRESSAVG: 3464400 592.122 68.6602 -9.24971 68.6602 485.128 60.9006 -4.98947 46.8902 -1080.96 GPRESSAVG: 3464400 599.502 72.347 -6.93833 82.1405 485.29 68.9594 -6.49497 50.3419 -1077.03 ENERGY: 3464400 6475.0603 12250.7564 5066.4502 255.9364 -113454.6890 1127.2420 0.5746 0.0000 35511.6847 -52766.9844 311.1313 -88278.6691 -52583.5526 309.9871 -12527.1038 -277.9304 455844.6999 -1.2361 2.5862 SMD 3464500 -13.9869 -2.65152 -28.613 0 0 -227.184 PRESSURE: 3464500 -11555.3 14.4792 -50.0783 14.4792 -11685.2 137.211 -53.0064 121.281 -13547.6 GPRESSURE: 3464500 435.393 117.412 87.7085 12.958 532.322 74.2609 36.6233 263.717 -1382.78 PRESSAVG: 3464500 722.869 84.6785 -40.8502 84.6785 425.187 14.7164 -37.8646 -1.66013 -1059.97 GPRESSAVG: 3464500 714.185 76.9066 -35.8538 93.7465 424.859 9.48726 -52.8257 1.9165 -1059.87 ENERGY: 3464500 6290.2319 12308.7378 5124.8858 259.4398 -113191.2490 1131.3450 1.3970 0.0000 35199.5406 -52875.6711 308.3965 -88075.2117 -52679.6461 309.9995 -12262.7043 -138.3570 456203.7336 29.3633 26.3913 SMD 3464600 -13.9507 -2.66081 -29.3519 0 -0 29.152 PRESSURE: 3464600 -11175.1 228.092 -213.454 228.092 -12261.6 -197.834 -222.329 -204.371 -13570.2 GPRESSURE: 3464600 935.3 277.15 -43.1935 -45.9654 409.428 -72.1584 67.9988 -98.2472 -1107.41 PRESSAVG: 3464600 621.853 150.557 -11.4132 150.557 435.999 46.4424 -17.3698 39.0951 -1234.41 GPRESSAVG: 3464600 625.22 163.2 -13.2461 138.394 439.149 51.2423 -17.291 38.9725 -1231.27 ENERGY: 3464600 6296.3039 12206.6977 5071.7089 267.2143 -113334.8838 1185.0154 0.7219 0.0000 35411.8101 -52895.4116 310.2563 -88307.2217 -52705.9608 309.6839 -12335.6255 79.1043 455334.0793 -58.8510 -55.6334 SMD 3464700 -13.9753 -1.97382 -29.4307 0 -0 56.1743 PRESSURE: 3464700 -11603.4 447.527 -30.6443 447.527 -11744.7 98.9226 -4.79391 37.8081 -13751.2 GPRESSURE: 3464700 563.809 227.322 74.6472 374.776 680.841 -47.6927 -10.6987 -110.467 -1393.48 PRESSAVG: 3464700 589.393 226.875 -126.47 226.875 567.511 -52.2225 -121.439 -75.5242 -1114.03 GPRESSAVG: 3464700 583.737 220.626 -119.528 225.307 563.793 -59.2652 -108.754 -76.4404 -1116.06 ENERGY: 3464700 6371.8049 12382.9482 4998.6903 273.6388 -113417.7756 1119.1594 0.6445 0.0000 35308.0270 -52962.8625 309.3470 -88270.8894 -52776.2053 310.1357 -12366.4265 -49.6088 455848.7534 14.2907 10.4905 SMD 3464800 -13.5295 -2.17028 -29.3487 0 -0 27.3246 PRESSURE: 3464800 -11681.5 204.74 -154.302 204.74 -11283 -40.2675 -162.502 -49.5595 -13345.8 GPRESSURE: 3464800 628.352 183.372 35.2148 377.783 834.398 -5.52881 -38.8314 -148.257 -1064.95 PRESSAVG: 3464800 634.699 304.981 -2.65719 304.981 559.508 -103.645 -5.47782 -118.596 -1176.29 GPRESSAVG: 3464800 638.302 302.878 -6.21778 308.739 559.017 -98.6833 -5.59132 -123.818 -1177.85 ENERGY: 3464800 6300.3372 12221.5741 5108.1178 247.1024 -113517.9329 1217.0564 0.9918 0.0000 35424.1272 -52998.6259 310.3642 -88422.7531 -52805.3850 310.3778 -12103.4499 132.6010 454954.1976 5.9711 6.4910 SMD 3464900 -13.5639 -2.07742 -28.9369 0 0 -116.064 PRESSURE: 3464900 -11694 -127.191 -157.33 -127.191 -11440.3 -216.247 -157.304 -224.174 -13660.5 GPRESSURE: 3464900 584.675 -146.079 -148.092 -13.1482 520.674 101.286 -56.4812 -85.7754 -1570.94 PRESSAVG: 3464900 689.215 206.277 -8.50861 206.277 532.293 49.4582 -13.0253 43.1763 -1173.13 GPRESSAVG: 3464900 693.818 206.799 -10.6579 202.216 522.176 53.4306 -11.1692 43.9375 -1174.23 ENERGY: 3464900 6380.8554 12268.1192 4998.3375 253.5131 -113260.7407 1118.3221 0.2794 0.0000 35256.8868 -52984.4271 308.8989 -88241.3140 -52800.6472 309.4158 -12264.9431 -155.1972 455638.0420 16.1258 13.9215 SMD 3465000 -13.5192 -1.8275 -29.108 0 0 -56.9564 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3465000 -11057.6 198.922 99.0328 198.922 -11250 230.548 110.616 183.846 -12653.2 GPRESSURE: 3465000 1279.16 303.163 242.752 450.58 757.524 391.563 267.263 102.685 -741.029 PRESSAVG: 3465000 662.903 175.531 -8.45209 175.531 504.906 31.9635 -6.77483 15.3375 -1155.25 GPRESSAVG: 3465000 651.276 178.194 -11.7554 168.718 515.05 23.7039 -14.6903 19.3495 -1160.49 TIMING: 3465000 CPU: 50625, 0.0229706/step Wall: 50625, 0.0229706/step, 24.2084 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3465000 6396.7925 12203.8424 5028.6831 236.3427 -113597.2252 1485.0067 0.9278 0.0000 35198.7677 -53046.8625 308.3897 -88245.6301 -52859.6063 309.9454 -11653.6196 431.8852 455276.6588 4.1856 1.9441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3465000 WRITING COORDINATES TO DCD FILE AT STEP 3465000 WRITING COORDINATES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART VELOCITIES SMD 3465100 -13.8438 -2.3664 -29.0479 0 0 -78.1943 PRESSURE: 3465100 -11016.7 32.8255 291.232 32.8255 -11373.7 -41.7181 292.497 -34.6865 -13576.4 GPRESSURE: 3465100 1183.84 -0.224282 262.951 126.372 529.933 -90.8276 472.124 115.199 -1383.58 PRESSAVG: 3465100 646.9 27.0495 -0.737312 27.0495 573.376 -25.7133 1.16167 -33.9408 -1275.27 GPRESSAVG: 3465100 646.8 13.994 5.57656 32.677 571.212 -27.8935 2.21726 -44.7533 -1269.1 ENERGY: 3465100 6371.6190 12278.2602 5045.8036 246.3974 -113795.2654 1507.3788 0.6969 0.0000 35299.4628 -53045.6466 309.2719 -88345.1094 -52856.7364 309.2058 -11988.9380 110.0639 455287.9245 -18.3318 -17.0282 SMD 3465200 -13.881 -2.66201 -28.684 0 0 -204.972 PRESSURE: 3465200 -11695.5 197.914 312.605 197.914 -11988.9 -293.504 310.896 -292.405 -13222.9 GPRESSURE: 3465200 523.548 211.7 417.962 123.497 208.893 -76.1407 406.532 -215.576 -1294 PRESSAVG: 3465200 682.139 177.026 81.4509 177.026 431.266 87.1332 80.871 89.9404 -1085.38 GPRESSAVG: 3465200 687.049 183.333 80.8287 180.008 440.865 89.5012 84.0529 100.047 -1090.16 ENERGY: 3465200 6468.6867 12193.8847 5020.7076 251.5806 -113363.2601 1131.4481 0.7815 0.0000 35268.5221 -53027.6489 309.0009 -88296.1709 -52841.5789 309.8850 -12302.4573 -187.1865 456022.0825 9.3423 12.5859 SMD 3465300 -14.2624 -2.63953 -29.0623 0 0 -73.887 PRESSURE: 3465300 -11610.8 530.234 221.362 530.234 -12024.8 -97.9389 226.229 -103.238 -14273.1 GPRESSURE: 3465300 547.38 184.454 209.658 324.58 227.231 48.5229 30.4875 -114.593 -2033.11 PRESSAVG: 3465300 706.473 188.892 100.801 188.892 369.312 -16.8667 101.229 -20.0589 -1076.77 GPRESSAVG: 3465300 706.606 176.005 102.512 187.009 368.936 -5.90831 100.196 -32.2435 -1077.95 ENERGY: 3465300 6446.6767 12253.3681 4985.4027 235.0020 -113295.1108 1205.4895 0.8373 0.0000 35135.5704 -53032.7640 307.8360 -88168.3345 -52849.4200 309.5860 -12636.2265 -419.4985 455991.1629 -0.3276 -0.8022 SMD 3465400 -14.2857 -2.66212 -29.1279 0 0 -51.4579 PRESSURE: 3465400 -11463.6 365.965 24.2685 365.965 -11830.1 14.4301 25.379 -3.29659 -13308.6 GPRESSURE: 3465400 888.059 8.5386 262.535 -29.5525 663.31 -63.6603 121.726 -112.447 -1072.71 PRESSAVG: 3465400 756.554 187.892 162.181 187.892 398.217 111.319 164.24 100.6 -1167.73 GPRESSAVG: 3465400 758.493 187.101 155.019 189.589 389.361 103.951 170.201 106.938 -1164.23 ENERGY: 3465400 6425.7633 12228.2992 4982.4440 247.7116 -113548.7147 1267.6287 1.2506 0.0000 35405.7776 -52989.8398 310.2034 -88395.6173 -52806.4964 309.2972 -12200.7951 159.5527 454571.5208 -4.3192 -5.4594 SMD 3465500 -14.3711 -2.75446 -29.1965 0 0 -27.9827 PRESSURE: 3465500 -11067.5 195.492 230.774 195.492 -11851.1 302.674 232.603 289.03 -13078.8 GPRESSURE: 3465500 1132.27 -36.7371 111.852 -148.718 599.833 77.7243 160.711 139.976 -1022.07 PRESSAVG: 3465500 685.963 271.854 143.57 271.854 425.818 85.3385 147.073 67.0158 -1120.68 GPRESSAVG: 3465500 681.162 284.289 148.456 263.394 431.999 87.1512 151.113 65.3841 -1113.65 ENERGY: 3465500 6457.9360 12224.6100 5011.7884 244.5341 -113656.1476 1444.2067 1.1281 0.0000 35185.4443 -53086.5001 308.2730 -88271.9444 -52910.6154 309.3040 -11999.1156 236.6786 455372.4950 -2.9669 -0.1629 SMD 3465600 -14.3721 -2.66439 -29.0549 0 0 -77.5012 PRESSURE: 3465600 -12135.4 410.972 384.276 410.972 -12160.4 -191.89 382.37 -203.147 -13571.1 GPRESSURE: 3465600 77.0042 220.156 176.678 358.279 -146.95 -196.79 112.048 98.5402 -1549.23 PRESSAVG: 3465600 680.105 140.271 34.1385 140.271 492.929 -37.0412 33.7461 -51.6628 -1144.71 GPRESSAVG: 3465600 688.423 149.024 29.7908 139.648 491.433 -45.6374 30.7496 -46.7743 -1148.82 ENERGY: 3465600 6374.4576 12374.5062 5033.5238 224.2051 -113560.1576 1136.6201 1.3922 0.0000 35273.6579 -53141.7946 309.0459 -88415.4525 -52951.2371 309.2529 -12622.3112 -539.7250 455746.2594 9.4417 10.3450 SMD 3465700 -14.0147 -2.39829 -29.1711 0 0 -37.4828 PRESSURE: 3465700 -11318.4 310.663 -16.2569 310.663 -11355.2 -314.551 -9.31915 -335.023 -12706.9 GPRESSURE: 3465700 1128.49 107.462 -59.0419 178.349 915.554 -102.337 16.3013 -40.4321 -724.811 PRESSAVG: 3465700 746.483 147.608 -19.7552 147.608 470.382 0.50414 -4.07953 -32.6259 -1193.79 GPRESSAVG: 3465700 744.442 138.249 -23.0897 159.445 469.358 11.3777 -7.94152 -40.159 -1191.22 ENERGY: 3465700 6363.6132 12170.5102 4944.9155 245.4142 -113724.2703 1475.5939 2.1719 0.0000 35366.7624 -53155.2889 309.8616 -88522.0514 -52971.2994 309.0013 -11793.5013 439.7444 455267.3915 7.6917 7.5253 SMD 3465800 -13.7117 -2.72578 -29.2504 0 0 -10.2836 PRESSURE: 3465800 -11560.6 -110.592 113.618 -110.592 -11330.6 -102.035 116.698 -122.716 -13300.1 GPRESSURE: 3465800 766.426 83.6609 184.968 -210.041 638.147 -68.0893 207.532 -202.063 -1067.94 PRESSAVG: 3465800 711.02 114.827 11.3947 114.827 429.22 10.0415 17.8263 -9.03259 -1112.93 GPRESSAVG: 3465800 707.451 120.751 20.5146 114.059 426.483 2.1929 22.7396 1.02086 -1111.77 ENERGY: 3465800 6316.0508 12230.1784 4993.4761 248.5239 -113589.8214 1383.1141 1.2603 0.0000 35243.7286 -53173.4892 308.7836 -88417.2178 -52983.2872 308.4456 -12063.7817 112.2114 455427.6524 9.1027 7.3879 SMD 3465900 -13.3491 -3.15331 -29.1159 0 0 -57.3684 PRESSURE: 3465900 -11075.6 -69.3046 327.171 -69.3046 -11672.1 28.3093 330.432 14.9447 -13814.6 GPRESSURE: 3465900 883.645 -54.5002 397.83 59.5698 249.854 -62.6715 321.274 -41.52 -1399.8 PRESSAVG: 3465900 728.322 185.484 82.6847 185.484 525.554 -38.9219 86.8512 -60.2587 -1307.36 GPRESSAVG: 3465900 730.901 173.213 86.2442 179.378 527.671 -42.3767 84.2282 -71.4148 -1311.15 ENERGY: 3465900 6420.4573 12231.1038 5019.0867 244.5258 -113453.0552 1119.6146 0.8902 0.0000 35227.4726 -53189.9041 308.6412 -88417.3767 -53004.0854 308.6557 -12187.4284 -88.7661 454587.2325 -17.8277 -17.5261 SMD 3466000 -12.9416 -3.07897 -29.1699 0 0 -38.9432 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3466000 -11759.1 267.08 -180.105 267.08 -12219.6 240.777 -166.675 231.616 -14106.7 GPRESSURE: 3466000 454.661 41.95 138.211 99.0205 197.542 72.1098 -106.032 119.087 -1653.92 PRESSAVG: 3466000 699.941 164.013 120.383 164.013 528.905 63.6 125.472 50.5381 -1172.59 GPRESSAVG: 3466000 700.632 161.28 124.047 173.703 532.156 64.0627 125.372 50.2247 -1167.77 TIMING: 3466000 CPU: 50648.1, 0.0230856/step Wall: 50648.1, 0.0230856/step, 24.3232 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3466000 6310.0549 12161.5271 5009.2783 267.5348 -113306.1601 1062.5783 1.6976 0.0000 35278.8519 -53214.6373 309.0914 -88493.4892 -53022.4747 308.5169 -12695.1439 -333.9070 455710.5093 18.7512 21.6724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3466000 WRITING COORDINATES TO DCD FILE AT STEP 3466000 WRITING COORDINATES TO RESTART FILE AT STEP 3466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3466000 FINISHED WRITING RESTART VELOCITIES SMD 3466100 -13.0223 -3.48603 -28.7423 0 0 -187.825 PRESSURE: 3466100 -11785.9 40.8355 -316.913 40.8355 -12109.5 162.151 -306.767 149.341 -13495.1 GPRESSURE: 3466100 520.989 -75.7056 -25.047 138.37 134.02 94.811 120.153 54.8786 -1074.64 PRESSAVG: 3466100 654.739 67.8599 190.297 67.8599 409.378 108.963 204.058 100.695 -1146.44 GPRESSAVG: 3466100 652.263 85.0139 186.816 54.4987 405.945 105.036 200.038 101.354 -1146.73 ENERGY: 3466100 6410.9062 12213.4520 4998.6161 233.9441 -113528.9307 1204.8614 0.9651 0.0000 35237.2773 -53228.9085 308.7271 -88466.1857 -53034.6300 308.0841 -12463.4824 -139.8783 455398.4772 -27.4418 -29.5085 SMD 3466200 -13.0298 -3.68501 -29.1736 0 0 -38.3621 PRESSURE: 3466200 -11236.5 196.755 -78.4707 196.755 -11844.1 266.733 -74.9701 261.189 -13676 GPRESSURE: 3466200 856.317 277.265 19.3679 392.321 207.778 168.02 208.476 196.925 -1488.56 PRESSAVG: 3466200 756.448 95.7672 61.8313 95.7672 498.671 107.666 68.4323 102.372 -1186.14 GPRESSAVG: 3466200 758.998 93.7716 62.64 104.454 490.299 123.434 70.0399 100.948 -1190.7 ENERGY: 3466200 6398.2276 12126.1289 5044.1915 251.3409 -113398.8765 1081.3944 0.6773 0.0000 35350.6006 -53146.3153 309.7200 -88496.9159 -52956.7921 309.0840 -12252.1891 -141.4900 454828.5109 22.9929 19.5337 SMD 3466300 -13.0169 -3.39363 -28.7471 0 0 -186.85 PRESSURE: 3466300 -11526.2 352.062 33.1099 352.062 -11728.9 492.844 33.2132 488.481 -13131.1 GPRESSURE: 3466300 660.416 180.238 27.0766 258.506 366.686 402.243 -123.555 274.903 -1045.67 PRESSAVG: 3466300 714.025 103.447 6.19211 103.447 450.92 100.146 6.88548 92.3035 -1199.46 GPRESSAVG: 3466300 723.917 98.6095 -0.754312 104.361 454.271 95.2781 -6.17766 93.044 -1202.68 ENERGY: 3466300 6444.5620 12196.5357 4966.1138 243.9699 -113324.7264 1155.5379 0.6508 0.0000 35240.1368 -53077.2196 308.7522 -88317.3564 -52892.5581 308.7527 -12128.7429 -6.1883 454987.0959 -11.5034 -8.1629 SMD 3466400 -13.096 -3.5651 -28.9391 0 0 -120.515 PRESSURE: 3466400 -10876.8 31.3638 -342.126 31.3638 -11902.7 252.121 -337.008 244.403 -13176.8 GPRESSURE: 3466400 1302.61 74.0734 -193.52 157.386 366.836 -21.3571 -209.792 -34.5277 -944.378 PRESSAVG: 3466400 844.67 108.787 -51.9501 108.787 389.1 188.258 -46.7035 183.403 -1099.71 GPRESSAVG: 3466400 833.123 100.142 -43.9974 109.562 396.295 185.453 -39.9188 175.964 -1097.01 ENERGY: 3466400 6439.1228 12177.0357 4988.7738 264.5427 -113583.6598 1354.7914 0.3183 0.0000 35291.4473 -53067.6278 309.2017 -88359.0751 -52883.9234 308.9740 -11985.4743 241.6907 454635.6658 44.6858 44.1354 SMD 3466500 -12.8481 -3.47055 -29.4216 0 -0 46.7621 PRESSURE: 3466500 -11171.2 -63.8723 271.655 -63.8723 -11778.3 -60.2221 269.312 -71.9606 -13634.9 GPRESSURE: 3466500 971.966 17.1238 67.8706 47.7954 355.996 -110.065 212.193 -238.781 -1393.53 PRESSAVG: 3466500 885.021 90.2111 84.1677 90.2111 376.2 15.3528 85.4837 6.42016 -1340.15 GPRESSAVG: 3466500 888.308 102.109 70.0438 78.0776 368.417 12.7647 88.4212 14.5144 -1341.45 ENERGY: 3466500 6428.3994 12305.3823 5022.2422 265.4005 -113197.8787 1125.5686 0.6613 0.0000 35031.0109 -53019.2136 306.9199 -88050.2245 -52840.5025 309.4733 -12194.8230 -21.8563 455527.2866 -26.3095 -28.2423 SMD 3466600 -12.8481 -3.69436 -28.9527 0 0 -116.498 PRESSURE: 3466600 -11769.5 -53.6985 113.694 -53.6985 -11484.3 -35.0897 110.324 -42.552 -13402.7 GPRESSURE: 3466600 492.288 88.4916 36.8313 83.4856 439.029 -46.6506 -14.5598 -124.888 -1111.81 PRESSAVG: 3466600 809.715 43.6487 93.1876 43.6487 417.572 51.5965 91.3839 40.3628 -1310.85 GPRESSAVG: 3466600 807.578 50.385 102.508 50.1559 418.736 67.1662 91.5243 42.0526 -1299.8 ENERGY: 3466600 6417.9478 12266.2703 5007.0113 239.8158 -113204.5912 1033.5923 0.5138 0.0000 35276.8780 -52962.5618 309.0741 -88239.4398 -52772.5458 309.5564 -12218.8135 -60.1635 455147.1381 -27.8560 -24.4959 SMD 3466700 -12.9691 -3.84112 -29.0767 0 0 -73.7415 PRESSURE: 3466700 -11401.4 342.169 -83.9949 342.169 -11762.1 421.641 -92.863 416.562 -13776.8 GPRESSURE: 3466700 715.543 197.922 -32.2258 238.923 468.215 249.264 -51.367 340.266 -1586.09 PRESSAVG: 3466700 793.346 95.5183 51.079 95.5183 424.833 133.594 44.1362 127.801 -1262.9 GPRESSAVG: 3466700 796.729 91.1058 51.9806 95.223 430.959 128.273 53.2523 133.732 -1273.71 ENERGY: 3466700 6459.1819 12240.6295 4985.4694 267.7363 -113332.3742 1180.1717 0.7371 0.0000 35279.5419 -52918.9065 309.0974 -88198.4484 -52735.9155 309.9098 -12313.4256 -134.1098 455074.5900 -14.9066 -15.3404 SMD 3466800 -13.1092 -3.54791 -29.3418 0 -0 17.9884 PRESSURE: 3466800 -10942.2 160.234 274.904 160.234 -12147.7 3.40337 277.596 3.76009 -13173.5 GPRESSURE: 3466800 894.653 143.367 175.131 13.959 398.183 -22.1063 171.531 -126.649 -1091.2 PRESSAVG: 3466800 750.45 179.139 -12.7252 179.139 372.124 87.2199 -14.5989 87.0032 -1164.74 GPRESSAVG: 3466800 738.396 174.691 -8.15128 179.232 372.028 88.0732 -20.8931 75.8718 -1160.29 ENERGY: 3466800 6423.1053 12252.4187 4941.8993 239.6758 -113011.3871 993.1370 0.2986 0.0000 35167.3520 -52993.5002 308.1145 -88160.8522 -52817.3387 309.2692 -12087.7932 67.2129 456650.6326 -14.0568 -16.6233 SMD 3466900 -13.1269 -3.3491 -29.3955 0 -0 36.2879 PRESSURE: 3466900 -11646.4 78.5413 161.258 78.5413 -11944.8 36.5129 158.245 34.6755 -12808.4 GPRESSURE: 3466900 690.231 160.089 -60.2368 120.086 406.845 49.7971 -155.802 -10.833 -650.795 PRESSAVG: 3466900 869.076 53.0241 45.2357 53.0241 437.361 8.29954 44.1762 8.35423 -1170.46 GPRESSAVG: 3466900 878.782 59.2545 41.389 49.3716 437.229 1.46104 49.688 11.4354 -1172.83 ENERGY: 3466900 6444.1039 12261.1631 5000.4424 251.5928 -113916.8039 1556.4090 0.4447 0.0000 35202.7348 -53199.9132 308.4245 -88402.6480 -53011.2423 309.4316 -12133.2075 148.7603 455341.7278 45.3249 47.7275 SMD 3467000 -13.0595 -3.17661 -29.2854 0 0 -2.30512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3467000 -11370.1 -45.6573 234.713 -45.6573 -12397.5 -237.704 231.214 -242.509 -13360 GPRESSURE: 3467000 973.452 -27.6372 215.267 -63.1726 -112.171 -95.6811 256.693 -119.806 -1210.06 PRESSAVG: 3467000 799.526 157.356 149.454 157.356 384.14 -1.63737 145.172 -6.92042 -1128.96 GPRESSAVG: 3467000 800.87 155.513 144.468 161.565 386.453 -1.6809 139.826 -2.20388 -1125.81 TIMING: 3467000 CPU: 50671.2, 0.0231614/step Wall: 50671.2, 0.0231614/step, 24.3967 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3467000 6372.2122 12271.9867 5016.1024 233.7737 -113447.9023 1268.5432 0.7914 0.0000 35107.5790 -53176.9137 307.5908 -88284.4927 -52996.1940 309.1828 -12375.8464 -116.2602 456797.2865 18.2335 20.5052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3467000 WRITING COORDINATES TO DCD FILE AT STEP 3467000 WRITING COORDINATES TO RESTART FILE AT STEP 3467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3467000 FINISHED WRITING RESTART VELOCITIES SMD 3467100 -13.3357 -3.09276 -29.3158 0 -0 7.90785 PRESSURE: 3467100 -10853.7 139.988 100.033 139.988 -11731.2 197.613 102.167 187.345 -13287.4 GPRESSURE: 3467100 1404.76 153.129 48.0477 72.1165 660.816 75.3115 168.784 138.392 -910.802 PRESSAVG: 3467100 742.045 92.2182 147.328 92.2182 406.747 99.8319 147.104 94.225 -1149.88 GPRESSAVG: 3467100 736.465 93.0632 152.527 87.6542 398.187 101.593 144.574 91.497 -1153.21 ENERGY: 3467100 6344.0675 12432.7766 4955.4976 236.0037 -113479.1562 1216.3096 1.3636 0.0000 35147.4391 -53145.6984 307.9400 -88293.1376 -52962.5718 309.2904 -11957.4475 384.9255 456063.7479 -0.3612 -6.1846 SMD 3467200 -13.5417 -2.88696 -28.8774 0 0 -144.742 PRESSURE: 3467200 -11563.2 354.8 359.601 354.8 -12427.2 40.0454 367.048 28.7077 -13557.9 GPRESSURE: 3467200 775.039 295.62 364.141 83.08 176.52 -92.3234 421.288 -127.8 -1144.82 PRESSAVG: 3467200 893.625 234.446 141.901 234.446 320.541 26.5814 146.389 16.2634 -1233.29 GPRESSAVG: 3467200 888.168 221.65 140.745 236.919 330.637 29.1373 145.296 16.8185 -1237.54 ENERGY: 3467200 6388.1982 12326.2564 4950.2730 252.6314 -113500.3970 1302.5656 2.5748 0.0000 35063.8870 -53214.0107 307.2080 -88277.8976 -53029.1291 308.7499 -12516.0909 -64.4215 456037.3337 -6.3737 -6.2457 LDB: ============= START OF LOAD BALANCING ============== 50683.5 LDB: ============== END OF LOAD BALANCING =============== 50683.5 SMD 3467300 -13.1883 -2.61447 -29.1227 0 0 -59.872 PRESSURE: 3467300 -11112.2 505.294 330.409 505.294 -12074.6 37.1047 335.98 20.0231 -13374.2 GPRESSURE: 3467300 962.462 366.88 179.348 122.983 311.918 -139.231 199.332 -94.6491 -1143.49 PRESSAVG: 3467300 725.797 134.927 126.794 134.927 453.731 -61.2583 134.685 -76.5922 -1147.91 GPRESSAVG: 3467300 734.749 131.315 120.957 134.129 444.344 -61.14 143.494 -85.7545 -1146.01 ENERGY: 3467300 6468.8983 12210.6591 5005.0762 244.2515 -113747.9403 1305.9761 3.3951 0.0000 35343.2151 -53166.4689 309.6553 -88509.6840 -52980.0501 309.4056 -12187.0056 43.6300 456041.7152 10.5409 11.0277 LDB: ============= START OF LOAD BALANCING ============== 50685.8 LDB: TIME 50685.8 LOAD: AVG 1.51015 MAX 1.54518 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22671 LDB: TIME 50685.8 LOAD: AVG 1.51015 MAX 1.54518 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22671 LDB: ============== END OF LOAD BALANCING =============== 50685.8 SMD 3467400 -13.2272 -2.58668 -29.3551 0 -0 20.536 PRESSURE: 3467400 -11538.9 314.379 312.178 314.379 -11833.3 55.4646 313.601 36.3628 -13584.3 GPRESSURE: 3467400 383.323 279.563 98.4352 332.237 608.294 -105.179 292.716 -94.7215 -1110.09 PRESSAVG: 3467400 783.048 159.111 129.344 159.111 403.769 36.2217 132.463 16.0574 -1176.75 GPRESSAVG: 3467400 773.295 154.725 141.652 159.772 403.679 29.8206 122.206 29.6986 -1175.94 ENERGY: 3467400 6409.1053 12311.9193 4957.3939 243.8383 -113645.0031 1456.0567 2.4798 0.0000 35164.6621 -53099.5477 308.0909 -88264.2098 -52920.5967 309.1524 -12318.7942 -39.4917 456405.6458 3.3553 0.3455 SMD 3467500 -13.4006 -2.55951 -29.3477 0 -0 17.6105 PRESSURE: 3467500 -11034.4 140.087 449.511 140.087 -11454.5 -122.674 452.264 -138.113 -13587.7 GPRESSURE: 3467500 816.803 134.396 290.591 75.9285 576.727 -86.2507 363.324 -122.171 -1313.4 PRESSAVG: 3467500 771.691 119.823 129.339 119.823 368.514 35.195 131.254 19.0364 -1170.06 GPRESSAVG: 3467500 769.791 141.336 124.509 116.786 370.623 40.806 138.14 12.3113 -1170.15 ENERGY: 3467500 6390.6704 12350.7648 4979.1729 257.2964 -113400.7742 1130.9616 1.7944 0.0000 35151.0958 -53139.0179 307.9720 -88290.1137 -52953.7451 309.0272 -12025.5136 26.7085 456502.3489 -9.9519 -9.9116 SMD 3467600 -13.5702 -2.17232 -29.5767 0 -0 96.8332 PRESSURE: 3467600 -11384.3 -109.839 73.4028 -109.839 -11492 15.1101 75.5555 7.73422 -13395.3 GPRESSURE: 3467600 547.718 -101.982 -23.7984 -60.51 163.428 -15.5432 154.199 -34.9682 -1172.81 PRESSAVG: 3467600 758.185 27.039 143.352 27.039 366.815 22.2256 144.989 10.2804 -1185.41 GPRESSAVG: 3467600 766.373 21.3048 150.596 30.1421 364.293 25.3769 132.038 23.9887 -1170.66 ENERGY: 3467600 6389.0845 12157.5733 5019.9049 260.5383 -113424.4574 1242.1406 1.4770 0.0000 35195.5918 -53158.1469 308.3619 -88353.7388 -52974.9248 308.3124 -12090.5567 -153.8866 455919.0353 -20.1383 -13.3310 SMD 3467700 -13.7946 -2.07763 -29.2244 0 0 -25.9047 PRESSURE: 3467700 -11894.6 -26.5917 192.603 -26.5917 -11572.5 -74.3931 212.96 -87.4345 -13804.6 GPRESSURE: 3467700 561.201 -11.1873 92.5116 61.6626 419.04 11.8507 127.658 -195.718 -1339.44 PRESSAVG: 3467700 701.568 14.9705 227.083 14.9705 475.633 24.9489 240.125 8.87106 -1144.53 GPRESSAVG: 3467700 703.981 12.4626 217.655 19.7756 484.296 32.1238 254.957 -4.31045 -1152.35 ENERGY: 3467700 6473.1887 12300.3728 4938.0872 243.1627 -113533.6625 1289.4882 2.5838 0.0000 35159.2359 -53127.5431 308.0434 -88286.7790 -52946.1831 309.3171 -12423.8908 -119.7325 455787.2944 10.8892 11.9771 SMD 3467800 -13.6169 -2.22105 -29.2317 0 0 -23.7221 PRESSURE: 3467800 -11706.7 -73.0946 361.686 -73.0946 -11656.3 -479.186 373.273 -483.06 -13100.9 GPRESSURE: 3467800 930.791 80.0186 186.203 13.9768 616.287 -310.672 96.937 -286.214 -875.047 PRESSAVG: 3467800 700.883 26.789 137.618 26.789 417.009 -57.3897 150.763 -64.4881 -1157.98 GPRESSAVG: 3467800 709.448 30.9105 146.67 29.9977 415.333 -76.019 139.298 -68.0452 -1167.27 ENERGY: 3467800 6426.0781 12121.4093 5028.0984 243.6121 -113628.6282 1381.9496 1.9407 0.0000 35300.3079 -53125.2322 309.2793 -88425.5401 -52940.7873 309.6141 -12154.6219 224.0102 456139.2659 -13.3639 -14.1640 SMD 3467900 -13.8643 -2.15872 -29.2848 0 0 -5.62813 PRESSURE: 3467900 -11591.9 182.44 249.637 182.44 -12167.4 -69.1079 256.345 -77.7467 -13080.2 GPRESSURE: 3467900 548.014 -44.9132 111.884 37.7054 177.725 -32.7618 167.495 -223.692 -1220.12 PRESSAVG: 3467900 761.173 109.967 171.129 109.967 343.72 -72.3908 180.309 -79.4493 -1191 GPRESSAVG: 3467900 752.717 108.744 165.677 106.014 335.49 -68.6076 180.704 -69.7109 -1194.01 ENERGY: 3467900 6411.9287 12271.1566 5080.9495 237.2145 -113223.3754 1031.9369 1.4108 0.0000 35072.3247 -53116.4537 307.2819 -88188.7784 -52934.0026 308.5799 -12279.8365 -164.7936 456636.0036 -28.7038 -35.2671 SMD 3468000 -13.8953 -2.2874 -29.4839 0 -0 63.1877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3468000 -11692.5 162.405 -26.8725 162.405 -12110.4 504.006 -12.2522 484.822 -13551.3 GPRESSURE: 3468000 843.629 79.9594 1.71822 207.432 712.435 326.085 145.035 319.144 -1121.56 PRESSAVG: 3468000 766.576 -28.3212 47.5639 -28.3212 391.009 57.618 59.8279 34.4413 -1142.56 GPRESSAVG: 3468000 750.968 -25.0561 46.1178 -31.7045 394.513 59.3259 63.8904 24.6172 -1128.46 TIMING: 3468000 CPU: 50694.3, 0.023073/step Wall: 50694.3, 0.023073/step, 24.2971 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3468000 6496.0045 12148.7527 5057.6431 250.7309 -113696.9142 1519.4645 3.0130 0.0000 35078.3957 -53142.9099 307.3351 -88221.3056 -52957.8452 308.1429 -12451.4117 144.8336 455502.1286 5.0096 5.6732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3468000 WRITING COORDINATES TO DCD FILE AT STEP 3468000 WRITING COORDINATES TO RESTART FILE AT STEP 3468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3468000 FINISHED WRITING RESTART VELOCITIES SMD 3468100 -13.8614 -2.46915 -29.4151 0 -0 38.9273 PRESSURE: 3468100 -11714.6 69.0923 164.967 69.0923 -12831.9 86.6139 178.045 69.8606 -12597.2 GPRESSURE: 3468100 271.413 246.442 324.543 208.564 -344.679 -147.281 206.066 201.337 -701.616 PRESSAVG: 3468100 700.825 41.9063 55.0627 41.9063 399.09 50.1304 68.586 33.1298 -1146.95 GPRESSAVG: 3468100 708.403 36.7614 54.7026 42.9749 394.409 52.8346 65.3923 35.7377 -1153.83 ENERGY: 3468100 6402.7718 12387.4925 5033.6390 239.9275 -113634.6515 1349.4724 2.5045 0.0000 35058.7117 -53160.1321 307.1626 -88218.8438 -52977.2350 308.3121 -12381.2179 -258.2941 455951.9947 -15.6786 -17.0053 SMD 3468200 -13.9363 -2.19475 -29.1736 0 0 -45.303 PRESSURE: 3468200 -11345.8 160.175 63.7418 160.175 -11251.8 273.736 74.8192 254.299 -13336.6 GPRESSURE: 3468200 616.113 157.716 -33.4598 160.76 637.157 288.13 106.042 192.825 -1297.73 PRESSAVG: 3468200 746.97 44.1868 143.586 44.1868 318.075 118.624 156.212 102.635 -1065.51 GPRESSAVG: 3468200 752.908 45.5592 140.843 47.1324 314.834 129.377 157.508 97.8852 -1067.64 ENERGY: 3468200 6312.3478 12132.9618 5022.0693 249.3261 -113541.9357 1297.4739 2.3195 0.0000 35395.4849 -53129.9526 310.1132 -88525.4374 -52941.5027 309.4443 -11978.0779 -14.8191 454874.2210 -0.1555 0.0324 SMD 3468300 -14.1834 -2.27688 -29.3398 0 -0 12.0881 PRESSURE: 3468300 -11106.4 227.485 69.3234 227.485 -11536.9 161.481 79.2501 140.039 -12750.6 GPRESSURE: 3468300 1099.02 48.596 -19.7192 240.661 450.968 122.905 -0.795346 -8.45842 -731.99 PRESSAVG: 3468300 701.384 38.9473 59.6362 38.9473 431.879 107.369 78.7296 65.0873 -1094.91 GPRESSAVG: 3468300 694.904 34.6956 59.2392 34.2326 443.023 97.7992 71.3643 78.7318 -1092.22 ENERGY: 3468300 6257.3219 12276.8484 4994.4982 228.1724 -113462.5147 1276.2755 2.1488 0.0000 35212.1392 -53215.1103 308.5069 -88427.2495 -53027.1632 308.8551 -11797.9582 272.6649 454736.0617 12.7858 15.2366 SMD 3468400 -14.1614 -2.26726 -29.2991 0 0 -2.39611 PRESSURE: 3468400 -11255.8 322.87 47.6711 322.87 -11621 185.213 48.8882 167.383 -13075.3 GPRESSURE: 3468400 1051.34 -184.705 135.828 83.1631 580.301 129.439 -2.72233 275.734 -774.146 PRESSAVG: 3468400 652.612 69.797 18.4316 69.797 453.385 87.1903 22.2603 69.2744 -1060.37 GPRESSAVG: 3468400 666.485 71.8165 18.8328 69.0878 449.329 78.8875 28.9187 67.1995 -1061.3 ENERGY: 3468400 6366.9237 12183.7358 4960.5128 257.8945 -113250.8887 1244.9928 1.2347 0.0000 35049.7259 -53185.8685 307.0839 -88235.5943 -52999.7564 308.6207 -11984.0455 285.8300 453952.8789 15.2087 18.1728 SMD 3468500 -14.2828 -2.50572 -29.4215 0 -0 39.7886 PRESSURE: 3468500 -11934.2 315.507 -123.184 315.507 -12354.7 102.615 -125.846 90.2669 -13341.3 GPRESSURE: 3468500 333.17 113.289 134.265 113.559 122.292 233.686 17.1945 72.9832 -1322.05 PRESSAVG: 3468500 590.417 103.368 37.9061 103.368 466.349 103.761 42.0966 82.9971 -1091.45 GPRESSAVG: 3468500 582.637 101.301 37.1212 98.9205 465.733 115.104 45.0752 73.9934 -1094.97 ENERGY: 3468500 6335.6382 12156.7901 5020.5985 253.7423 -113302.5221 1018.4381 1.1159 0.0000 35347.3727 -53168.8263 309.6917 -88516.1990 -52978.7088 308.9916 -12543.4261 -288.8613 455103.7496 -11.5607 -15.5326 SMD 3468600 -14.3737 -2.70629 -29.1047 0 0 -70.628 PRESSURE: 3468600 -11863.5 340.859 -178.047 340.859 -11937 447.396 -166.883 424.91 -13189 GPRESSURE: 3468600 591.188 303.912 -3.13088 111.951 665.272 253.26 -102.346 117.881 -1030.96 PRESSAVG: 3468600 583.686 99.2817 86.2206 99.2817 478.782 158.788 90.5313 140.111 -964.136 GPRESSAVG: 3468600 581.7 103.399 90.4478 103.016 487.435 157.946 92.63 135.01 -963.285 ENERGY: 3468600 6376.7255 12207.6716 4962.5692 232.2940 -113885.5423 1622.1587 1.8117 0.0000 35272.6505 -53209.6612 309.0370 -88482.3117 -53022.1957 309.3808 -12329.8600 75.1655 454005.8582 32.7772 35.2835 SMD 3468700 -14.4089 -2.93899 -28.7302 0 0 -201.067 PRESSURE: 3468700 -11194 386.7 92.7752 386.7 -11937.6 44.5863 107.197 22.17 -13112.6 GPRESSURE: 3468700 926.785 239.769 392.571 118.194 474.182 -14.6699 308.563 114.721 -1128.34 PRESSAVG: 3468700 588.661 119.399 53.8188 119.399 482.548 157.108 65.6111 133.541 -1138.51 GPRESSAVG: 3468700 589.767 119.835 45.4946 128.649 471.569 149.885 65.0074 137.46 -1139.21 ENERGY: 3468700 6301.2937 12279.3567 4966.9747 253.0818 -113347.1622 1155.3240 2.0353 0.0000 35184.7551 -53204.3408 308.2669 -88389.0959 -53017.6564 308.5905 -12081.4007 90.8766 455130.9698 -22.4330 -25.9572 SMD 3468800 -14.2206 -2.71002 -28.8465 0 0 -161.03 PRESSURE: 3468800 -11833.5 136.546 -182.585 136.546 -11532.5 39.6719 -178.558 31.4015 -12833.6 GPRESSURE: 3468800 314.483 -43.8049 -161.652 150.163 550.411 -12.7988 -102.705 -32.5303 -1029.18 PRESSAVG: 3468800 608.081 117.051 44.8618 117.051 424.565 -9.11819 54.3963 -26.3584 -1049.46 GPRESSAVG: 3468800 605.37 119.96 47.5022 109.084 418.858 -3.90159 45.8575 -13.2766 -1038.52 ENERGY: 3468800 6434.3297 12216.1816 5036.2266 243.0839 -113549.7894 1297.9959 2.2223 0.0000 35188.4840 -53131.2651 308.2996 -88319.7492 -52947.0815 308.9338 -12066.5711 -54.7635 456097.4194 -5.6035 -4.7642 SMD 3468900 -14.46 -2.43279 -29.3095 0 0 -0.505652 PRESSURE: 3468900 -11844.6 18.357 272.733 18.357 -11752 415.615 271.097 411.431 -13650.8 GPRESSURE: 3468900 399.032 108.088 98.6046 -136.982 457.488 333.633 122.176 117.611 -1786.12 PRESSAVG: 3468900 606.266 79.6168 136.757 79.6168 431.739 152.477 138.725 149.555 -1038.15 GPRESSAVG: 3468900 611.83 72.6767 137.83 84.1946 437.38 149.58 141.666 144.599 -1040.64 ENERGY: 3468900 6324.2968 12264.5651 4933.1029 232.7872 -113101.2695 1097.1920 2.7943 0.0000 35082.3571 -53164.1739 307.3698 -88246.5310 -52981.2867 308.6799 -12415.7838 -309.8676 456717.9193 -0.0468 2.8571 SMD 3469000 -14.5181 -2.21821 -29.5059 0 -0 67.3721 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3469000 -11354.4 192.376 221.632 192.376 -11197.2 605.883 255.382 547.528 -12825.4 GPRESSURE: 3469000 932.419 61.6422 87.5167 91.4731 1111.09 588.081 184.248 414.758 -868.316 PRESSAVG: 3469000 460.173 91.4257 114.371 91.4257 451.74 117.755 120.259 101.789 -983.645 GPRESSAVG: 3469000 471.831 98.8314 113.127 77.675 452.128 119.687 124.535 103.212 -993.587 TIMING: 3469000 CPU: 50717.3, 0.0230486/step Wall: 50717.3, 0.0230486/step, 24.265 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3469000 6437.2050 12221.9205 4991.8007 249.0464 -113556.8809 1474.7658 1.3389 0.0000 35003.0930 -53177.7105 306.6753 -88180.8035 -52993.5856 308.0152 -11792.3630 391.7295 454968.5397 -23.9105 -23.2095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3469000 WRITING COORDINATES TO DCD FILE AT STEP 3469000 WRITING COORDINATES TO RESTART FILE AT STEP 3469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3469000 FINISHED WRITING RESTART VELOCITIES SMD 3469100 -14.4196 -2.91517 -29.4003 0 -0 30.3313 PRESSURE: 3469100 -11921.8 346.575 -96.9443 346.575 -11657.7 377.301 -101.644 364.596 -13040.4 GPRESSURE: 3469100 627.515 167.963 9.63159 224.241 637.101 164.045 0.118414 177.124 -1039.69 PRESSAVG: 3469100 621.519 142.219 20.5675 142.219 452.789 85.0879 25.6648 62.6084 -1072.15 GPRESSAVG: 3469100 618.244 137.143 33.6339 145.205 453.65 80.672 28.9922 68.441 -1070.13 ENERGY: 3469100 6400.9360 12288.7782 4964.8782 222.2131 -113322.0486 1318.5862 1.1210 0.0000 34965.1144 -53160.4215 306.3426 -88125.5358 -52977.8183 307.9081 -12206.6106 74.9752 456234.6064 0.7207 0.5879 SMD 3469200 -14.1888 -3.10864 -28.9117 0 0 -139.76 PRESSURE: 3469200 -12179.6 100 -19.8223 100 -11996.9 235.677 -28.5906 226.964 -13383.6 GPRESSURE: 3469200 516.188 96.4327 -112.428 263.307 303.748 108.582 -213.79 258.749 -1266.66 PRESSAVG: 3469200 634.617 173.273 46.4921 173.273 513.907 65.7765 40.242 58.3797 -1120.72 GPRESSAVG: 3469200 623.801 172.798 37.0698 179.605 516.546 59.761 29.5517 57.5494 -1108.98 ENERGY: 3469200 6426.6345 12201.1938 4986.2783 232.5172 -113280.9069 1095.1707 1.8904 0.0000 35192.2374 -53144.9847 308.3325 -88337.2221 -52957.9240 308.3740 -12520.0488 -148.9078 455624.8006 9.2664 10.4543 SMD 3469300 -14.0557 -2.83498 -29.1016 0 0 -74.1407 PRESSURE: 3469300 -11673.4 416.988 195.592 416.988 -11802.6 48.5555 192.569 38.4249 -12780.6 GPRESSURE: 3469300 620.198 208.327 208.624 207.559 529.763 127.962 157.427 63.4995 -818.484 PRESSAVG: 3469300 666.854 157.755 91.7716 157.755 503.047 31.8088 84.8987 24.1023 -1094.48 GPRESSAVG: 3469300 660.546 158.2 86.8794 160.536 502.438 42.4419 83.4222 26.6107 -1102.13 ENERGY: 3469300 6313.6075 12322.1529 4988.8598 239.7491 -113403.2535 1211.6661 0.8465 0.0000 35228.2265 -53098.1451 308.6478 -88326.3716 -52906.5040 308.6530 -12085.5198 110.4923 455412.3338 25.1391 20.2854 SMD 3469400 -13.9255 -2.07397 -29.7543 0 -0 152.258 PRESSURE: 3469400 -10800.2 543.612 310.773 543.612 -12201.2 142.857 311.972 132.93 -13760.8 GPRESSURE: 3469400 944.072 268.686 318.463 304.599 209.599 280.166 264.838 201.096 -1461.56 PRESSAVG: 3469400 632.188 145.34 67.0535 145.34 500.088 73.8381 66.4744 63.5404 -1177.94 GPRESSAVG: 3469400 632.346 144.234 70.6244 150.362 499.189 75.6476 74.5453 62.3017 -1174.04 ENERGY: 3469400 6463.0635 12173.3821 4993.6924 213.3734 -113241.0588 1166.5966 0.6053 0.0000 35297.0215 -52933.3240 309.2505 -88230.3454 -52750.8950 309.4544 -12254.1031 -102.6293 455136.4603 -15.2214 -14.1699 SMD 3469500 -14.114 -2.12062 -29.7102 0 -0 136.591 PRESSURE: 3469500 -11426.4 648.832 147.698 648.832 -11510.6 142.065 152.853 122.8 -13420.6 GPRESSURE: 3469500 730.247 356.723 121.035 318.918 565.109 108.956 138.982 57.5737 -1384.64 PRESSAVG: 3469500 637.877 140.097 117.033 140.097 606.308 9.85387 120.079 -7.90353 -1221.93 GPRESSAVG: 3469500 638.87 137.718 118.903 128.975 604.721 -0.700077 108.731 -12.569 -1216.96 ENERGY: 3469500 6362.5042 12103.2717 4993.6880 233.9939 -113089.8172 1114.4260 0.6367 0.0000 35345.3174 -52935.9792 309.6737 -88281.2966 -52745.0223 309.2778 -12119.2031 -29.7605 456089.5418 7.4175 8.8766 SMD 3469600 -14.259 -2.23473 -29.3938 0 -0 26.3427 PRESSURE: 3469600 -11731.3 477.824 -180.135 477.824 -12056.8 99.0752 -176.216 82.0171 -13244.9 GPRESSURE: 3469600 527.085 320.277 -123.848 185.878 89.144 123.291 119.192 29.7095 -991.796 PRESSAVG: 3469600 651.549 156.624 75.1334 156.624 475.884 93.1249 80.9045 69.6402 -1122.16 GPRESSAVG: 3469600 657.354 152.24 75.5073 157.65 471.459 94.8522 85.8885 70.5373 -1123.25 ENERGY: 3469600 6312.5739 12365.8686 4976.1729 244.5641 -113353.9719 1131.1385 0.6911 0.0000 35330.1426 -52992.8201 309.5407 -88322.9627 -52798.2474 309.2803 -12344.3253 -125.1889 455562.7139 1.7575 1.8535 SMD 3469700 -14.4695 -2.22039 -29.2955 0 0 -8.16142 PRESSURE: 3469700 -11355.9 297.173 346.904 297.173 -11745.2 339.07 362.398 281.751 -12522.9 GPRESSURE: 3469700 1101.84 13.8896 323.487 5.5815 884.852 369.053 252.238 110.581 -399.545 PRESSAVG: 3469700 643.033 151.466 77.5822 151.466 523.529 -16.7288 84.1497 -46.5458 -1163.99 GPRESSAVG: 3469700 643.757 155.233 80.6445 159.513 534.02 -5.68957 79.6123 -60.8747 -1173.54 ENERGY: 3469700 6451.5451 12157.9742 5066.3818 232.5396 -113403.3262 1337.2149 1.7534 0.0000 35174.2355 -52981.6816 308.1748 -88155.9172 -52797.1282 309.7108 -11874.6499 529.0507 454148.9656 0.8576 1.4134 SMD 3469800 -14.5746 -2.32327 -28.9286 0 0 -135.987 PRESSURE: 3469800 -11716.7 199.734 547.694 199.734 -11824.2 187.188 565.278 141.911 -12838.2 GPRESSURE: 3469800 554.632 172.91 429.889 -2.77802 563.144 57.4998 502.028 -89.9751 -1015.4 PRESSAVG: 3469800 623.855 70.0632 143.624 70.0632 472.495 80.1574 154.203 32.8121 -1037.23 GPRESSAVG: 3469800 617.28 85.4989 136.74 56.3991 470.289 74.3588 159.991 42.5015 -1035.7 ENERGY: 3469800 6428.9514 12180.3936 5006.4228 245.8997 -113253.3969 1099.4784 1.1634 0.0000 35330.5089 -52960.5789 309.5439 -88291.0877 -52777.6385 310.2283 -12126.3685 34.1244 455612.3364 19.7066 17.2888 SMD 3469900 -14.1651 -2.95598 -29.0688 0 0 -87.6156 PRESSURE: 3469900 -12012 337.764 585.616 337.764 -11747.3 -109.202 581.133 -133.356 -13671.3 GPRESSURE: 3469900 287.659 38.5234 242.12 145.168 157.695 -178.367 245.83 -102.511 -1456.51 PRESSAVG: 3469900 699.953 63.6669 176.398 63.6669 428.933 71.6937 178.712 42.9519 -1207.74 GPRESSAVG: 3469900 696.501 51.2714 177.287 69.4349 430.773 69.5618 174.266 47.7126 -1208.27 ENERGY: 3469900 6442.5657 12270.3535 4994.9894 247.8162 -113161.6507 1105.5045 1.2943 0.0000 35198.0089 -52901.1182 308.3831 -88099.1271 -52720.6370 309.2497 -12476.8540 -337.0517 456110.6079 -26.2835 -26.9985 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3470000 -14.0626 -2.65859 -29.1812 0 0 -48.9056 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3470000 -11684.1 -126.352 -6.40468 -126.352 -11961.5 157.24 -14.736 137.892 -12818.9 GPRESSURE: 3470000 862.109 152.776 -201.517 -196.743 438.954 7.91917 -126.508 -96.5665 -752.235 PRESSAVG: 3470000 604.403 40.4999 193.527 40.4999 503.859 39.7604 187.9 16.8163 -1040.96 GPRESSAVG: 3470000 617.74 38.3164 199.902 49.8345 500.47 48.6624 192.434 6.49233 -1040.94 TIMING: 3470000 CPU: 50740.5, 0.0231766/step Wall: 50740.5, 0.0231766/step, 24.3934 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470000 6425.5421 12182.6561 4959.3378 228.7235 -113487.9898 1420.4502 1.7006 0.0000 35338.5776 -52931.0020 309.6146 -88269.5796 -52742.1770 310.2973 -12154.8496 182.9427 454580.6249 22.4356 25.7579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3470000 WRITING COORDINATES TO DCD FILE AT STEP 3470000 WRITING COORDINATES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART VELOCITIES SMD 3470100 -13.7684 -2.28894 -29.4318 0 -0 37.7995 PRESSURE: 3470100 -11401 -4.90684 88.7766 -4.90684 -11209.5 207.076 83.9653 197.245 -12916.2 GPRESSURE: 3470100 874.075 77.2837 -52.1646 116.12 1052.03 231.419 -71.3638 108.321 -822.438 PRESSAVG: 3470100 624.48 114.607 188.695 114.607 545.091 74.149 182.733 62.2987 -1229.65 GPRESSAVG: 3470100 620.59 119.528 186.57 119.617 547.181 67.6364 184.563 61.4123 -1232.11 ENERGY: 3470100 6351.0744 12190.2019 5081.5698 232.8443 -113542.5186 1395.0326 0.5807 0.0000 35332.3695 -52958.8454 309.5602 -88291.2149 -52769.2131 309.2314 -11842.2216 367.8898 455215.3762 -20.0274 -21.4474 SMD 3470200 -13.8991 -2.51059 -29.5146 0 -0 66.2118 PRESSURE: 3470200 -11891.5 10.5868 383.79 10.5868 -11489.9 -175.867 376.53 -190.04 -13651.9 GPRESSURE: 3470200 641.263 148.007 488.954 49.3781 378.486 -2.10098 369.28 -114.853 -1374.31 PRESSAVG: 3470200 745.166 137.198 308.243 137.198 536.092 1.40823 303.604 -7.4801 -1153.59 GPRESSAVG: 3470200 740.413 139.759 293.908 129.898 539.156 4.77076 302.297 -7.42608 -1144.01 ENERGY: 3470200 6375.3370 12400.4274 5017.3883 250.0882 -113296.8245 1128.4894 0.7603 0.0000 35256.3737 -52867.9601 308.8944 -88124.3338 -52683.5430 309.6139 -12344.4189 -118.1855 455971.4133 42.5551 45.1850 SMD 3470300 -13.9006 -2.27957 -29.1476 0 0 -61.6185 PRESSURE: 3470300 -12019.7 -42.5591 -68.1688 -42.5591 -12268.3 184.553 -74.9685 181.939 -13707.7 GPRESSURE: 3470300 617.633 13.8627 24.5308 56.7653 -33.3079 48.8613 22.646 -123.619 -1439.19 PRESSAVG: 3470300 601.158 183.514 90.1093 183.514 511.333 78.433 79.7017 67.8987 -1154.89 GPRESSAVG: 3470300 608.518 169.377 97.6951 179.077 511.369 82.0672 69.8228 70.2755 -1163.47 ENERGY: 3470300 6411.9672 12309.3303 5064.6467 244.3100 -113375.6402 1133.5173 0.8622 0.0000 35383.2554 -52827.7510 310.0061 -88211.0064 -52638.3539 310.6186 -12665.2307 -284.9563 456212.0976 -14.1334 -14.5285 SMD 3470400 -14.1523 -2.42479 -29.1806 0 0 -50.4979 PRESSURE: 3470400 -11817.5 -5.09421 225.838 -5.09421 -11889.2 -143.611 233.346 -160.962 -13229.6 GPRESSURE: 3470400 678.249 -157.824 94.2622 -11.7064 480.343 -63.2617 42.8467 -94.6482 -1170.86 PRESSAVG: 3470400 623.614 33.6599 143.366 33.6599 410.628 -24.2884 143.009 -36.1852 -1064 GPRESSAVG: 3470400 623.927 46.1901 145.162 26.8337 403.837 -25.749 156.948 -29.8004 -1067.02 ENERGY: 3470400 6374.0962 12351.5986 5005.4013 244.4314 -113617.9415 1373.9752 0.9397 0.0000 35389.4429 -52878.0561 310.0603 -88267.4991 -52683.9028 310.2608 -12312.1376 -4.0882 457096.3254 -9.9182 -13.0854 SMD 3470500 -14.1885 -2.14858 -29.0722 0 0 -88.502 PRESSURE: 3470500 -11979.3 219.476 186.672 219.476 -12140 100.801 191.824 79.736 -13550.1 GPRESSURE: 3470500 244.461 282.225 -27.0395 189.191 84.5446 212.587 58.3861 298.094 -1369.74 PRESSAVG: 3470500 748.258 47.5914 161.458 47.5914 442.563 118.102 168.698 100.21 -1220.89 GPRESSAVG: 3470500 735.054 43.5638 167.508 56.7238 450.109 111.981 162.682 116.913 -1217.58 ENERGY: 3470500 6492.5173 12217.1542 4993.7151 259.9027 -113318.0180 1144.6916 1.4636 0.0000 35241.0646 -52967.5090 308.7603 -88208.5735 -52780.6066 310.0639 -12556.4599 -346.9106 456863.7425 -10.0245 -10.8044 SMD 3470600 -14.2852 -2.22933 -29.2004 0 0 -44.3273 PRESSURE: 3470600 -11820.3 114.99 -141.442 114.99 -11511.2 -600.477 -145.093 -612.142 -13119.5 GPRESSURE: 3470600 333.527 152.965 -37.4374 169.351 600.489 -209.333 -207.032 -229.804 -1199.3 PRESSAVG: 3470600 656.77 71.7435 104.376 71.7435 448.954 -11.6445 114.955 -43.1708 -1191.33 GPRESSAVG: 3470600 662.647 71.1887 97.3699 74.9745 442.851 1.50519 122.015 -63.2735 -1187.88 ENERGY: 3470600 6475.8048 12326.1069 4914.4253 257.9677 -113299.0616 1133.9646 0.9712 0.0000 35328.5239 -52861.2971 309.5266 -88189.8210 -52673.6449 309.4160 -12150.3252 -88.4268 456609.0464 -28.5350 -27.4620 SMD 3470700 -13.9004 -2.36104 -29.4392 0 -0 38.2776 PRESSURE: 3470700 -11977.5 282.507 -216.685 282.507 -11928 -223.792 -223.619 -235.633 -13634.3 GPRESSURE: 3470700 158.227 211.035 -256.647 278.015 150.964 14.2757 8.93053 121.703 -1754.55 PRESSAVG: 3470700 672.784 197.382 37.5737 197.382 463.697 -34.7588 31.1084 -45.8318 -1047.29 GPRESSAVG: 3470700 675.319 207.965 32.8471 186.478 464.01 -43.7485 27.1945 -38.3594 -1053.25 ENERGY: 3470700 6435.8522 12237.6707 4985.6662 238.4311 -112920.9006 852.2281 0.9037 0.0000 35293.9268 -52876.2218 309.2234 -88170.1487 -52686.2569 309.6414 -12513.2546 -481.7855 456813.3438 29.7317 28.6943 SMD 3470800 -13.834 -2.07613 -29.3315 0 -0 0.519657 PRESSURE: 3470800 -11482 440.028 -77.5738 440.028 -11778.4 201.643 -77.4488 178.96 -12923 GPRESSURE: 3470800 745.767 275.01 139.468 113.029 552.223 51.1256 288.915 48.7334 -1032.29 PRESSAVG: 3470800 658.771 147.93 42.9645 147.93 430.266 -77.5452 41.4875 -97.33 -1104.44 GPRESSAVG: 3470800 660.387 142.807 51.8106 150.363 429.38 -78.9505 40.8062 -99.5857 -1102.95 ENERGY: 3470800 6442.2120 12301.9658 4999.1744 269.7707 -113062.2063 1016.7634 1.4491 0.0000 35154.5128 -52876.3582 308.0020 -88030.8710 -52696.9844 308.9383 -12061.1455 88.5677 455725.6891 -5.1354 -4.3933 SMD 3470900 -14.0077 -2.22407 -29.3325 0 -0 0.532252 PRESSURE: 3470900 -11681.3 -108.295 -54.0212 -108.295 -11998.7 227.685 -52.7595 208.312 -12999.8 GPRESSURE: 3470900 472.073 -80.2102 2.37551 -65.6804 167.474 154.379 -122.995 26.3584 -1294.03 PRESSAVG: 3470900 449.408 136.091 66.9646 136.091 493.998 46.5935 68.2384 20.794 -1013.33 GPRESSAVG: 3470900 457.976 137.168 64.1358 143.595 492.835 49.1269 59.9459 12.672 -1014.76 ENERGY: 3470900 6430.8181 12315.7540 4949.8527 281.4003 -113215.9002 958.4862 0.8115 0.0000 35461.0665 -52817.7109 310.6878 -88278.7774 -52634.7789 309.3577 -12226.5840 -218.1616 456421.0717 -23.3070 -21.3149 SMD 3471000 -14.0334 -2.0512 -29.4748 0 -0 49.5978 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3471000 -11117 98.3215 22.985 98.3215 -11695.9 63.8321 32.8045 29.5636 -12947.4 GPRESSURE: 3471000 1026.1 231.271 66.2838 94.8055 374.824 -23.6115 70.9093 66.3086 -929.075 PRESSAVG: 3471000 673.381 17.9262 38.9726 17.9262 530.658 91.3067 42.1134 66.3148 -1162.61 GPRESSAVG: 3471000 665.132 10.3586 38.7089 21.0666 529.348 79.0252 55.4985 72.5749 -1162.28 TIMING: 3471000 CPU: 50763.7, 0.0232086/step Wall: 50763.7, 0.0232086/step, 24.4206 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3471000 6368.9300 12255.1393 5009.3634 227.4735 -113073.7457 1074.4685 0.8345 0.0000 35304.1979 -52833.3386 309.3134 -88137.5365 -52650.4885 310.1282 -11920.1106 157.2815 456158.0823 13.8081 10.7316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3471000 WRITING COORDINATES TO DCD FILE AT STEP 3471000 WRITING COORDINATES TO RESTART FILE AT STEP 3471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3471000 FINISHED WRITING RESTART VELOCITIES SMD 3471100 -13.8165 -1.97483 -29.9359 0 -0 209.44 PRESSURE: 3471100 -11952.9 -10.1032 -13.1914 -10.1032 -11747.7 92.1732 -6.8404 72.2629 -13526.6 GPRESSURE: 3471100 356.249 49.0539 -86.2323 101.707 278.362 -59.7764 -21.2096 283.633 -1278.92 PRESSAVG: 3471100 632.452 83.6351 97.877 83.6351 530.017 115.553 110.192 81.4147 -1163.08 GPRESSAVG: 3471100 628.872 88.6135 100.843 84.6435 535.373 124.817 96.1338 82.5195 -1157.71 ENERGY: 3471100 6398.4392 12214.4228 4976.7815 266.9503 -113643.2854 1350.0774 0.9319 0.0000 35540.0205 -52895.6619 311.3796 -88435.6825 -52705.3373 310.3219 -12409.0526 -214.7687 455557.7204 -0.2020 2.1771 SMD 3471200 -13.6926 -2.05439 -29.5363 0 -0 70.2947 PRESSURE: 3471200 -11821.9 217.143 157.876 217.143 -11085.1 399.809 162.345 391.021 -13238 GPRESSURE: 3471200 478.255 118.038 30.6187 145.779 660.004 339.289 343.029 220.763 -1079.26 PRESSAVG: 3471200 606.63 94.9554 133.87 94.9554 634.301 63.3587 136.279 50.4464 -1275.93 GPRESSAVG: 3471200 624.213 84.9764 130.801 87.1827 628.666 56.349 143.98 52.8637 -1280.55 ENERGY: 3471200 6549.4432 12374.2558 5032.1759 262.7585 -113445.1456 1209.3492 0.3792 0.0000 35069.6009 -52947.1828 307.2580 -88016.7838 -52765.2455 310.8737 -12048.3266 19.6666 455037.9384 -11.6656 -9.2245 LDB: ============= START OF LOAD BALANCING ============== 50776 LDB: ============== END OF LOAD BALANCING =============== 50776 SMD 3471300 -13.7904 -2.47193 -29.6057 0 -0 94.0328 PRESSURE: 3471300 -10833.2 -124.389 -34.0616 -124.389 -11456.3 241.224 -25.9602 227.487 -13380.5 GPRESSURE: 3471300 1315.96 -101.304 -120.472 -34.9735 741.304 77.8419 -30.8398 176.866 -937.733 PRESSAVG: 3471300 691.478 70.4534 85.2879 70.4534 555.353 137.535 91.4092 129.454 -1245.6 GPRESSAVG: 3471300 676.777 98.9367 85.7052 64.878 559.149 151.067 90.226 118.728 -1235.48 ENERGY: 3471300 6361.7195 12169.2507 4995.6533 247.6803 -113484.6989 1336.5758 1.3393 0.0000 35275.2277 -53097.2522 309.0596 -88372.4799 -52911.7051 308.5936 -11889.9999 373.1767 455157.6431 0.4117 0.1472 LDB: ============= START OF LOAD BALANCING ============== 50778.3 LDB: TIME 50778.3 LOAD: AVG 1.50348 MAX 1.55453 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22077 LDB: TIME 50778.3 LOAD: AVG 1.50348 MAX 1.55453 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22077 LDB: ============== END OF LOAD BALANCING =============== 50778.3 SMD 3471400 -14.2006 -2.5949 -29.5363 0 -0 69.5889 PRESSURE: 3471400 -11689 -74.4405 -281.997 -74.4405 -11969.1 116.896 -274.239 89.9889 -13719.5 GPRESSURE: 3471400 528.243 -27.0838 -102.257 -117.685 290.448 150.161 -120.557 -13.3713 -1489.49 PRESSAVG: 3471400 699.942 24.8097 -19.0083 24.8097 501.942 78.275 -13.6335 60.6192 -1175.7 GPRESSAVG: 3471400 691.711 -3.86678 -17.6419 43.6055 506.166 74.474 -2.42047 70.9596 -1183.37 ENERGY: 3471400 6435.3203 12272.2126 5006.3331 262.7403 -113235.9551 1101.1729 2.4756 0.0000 35106.4412 -53049.2590 307.5808 -88155.7002 -52863.1101 308.9718 -12459.1926 -223.5984 456402.4624 8.7288 4.8368 SMD 3471500 -14.3664 -2.21697 -29.1122 0 0 -78.0951 PRESSURE: 3471500 -12326 -188.519 -482.89 -188.519 -12075.7 184.94 -447.408 125.289 -13626 GPRESSURE: 3471500 -144.967 -385.958 -180.87 -169.921 63.3194 145.645 -299.576 150.875 -1466.75 PRESSAVG: 3471500 633.899 6.27815 3.99693 6.27815 559.318 156.541 21.7281 118.5 -1216.92 GPRESSAVG: 3471500 641.309 18.0936 10.4653 1.65107 557.502 152.408 14.8518 120.566 -1215.53 ENERGY: 3471500 6531.7079 12295.4760 5001.6003 242.0029 -113143.5497 1034.1342 4.7567 0.0000 34938.1271 -53095.7446 306.1061 -88033.8717 -52916.7511 309.1496 -12675.8734 -516.1327 456772.7307 -7.9018 -5.5739 SMD 3471600 -13.969 -2.36252 -29.2972 0 0 -14.1727 PRESSURE: 3471600 -11453.4 43.0859 -182 43.0859 -11638.2 -123.32 -167.659 -149.325 -13247.8 GPRESSURE: 3471600 763.398 100.67 -228.439 -103.831 582.793 77.9615 -13.4358 34.375 -1178.29 PRESSAVG: 3471600 609.21 25.9612 -121.171 25.9612 619.831 142.493 -99.0068 106.992 -1212.24 GPRESSAVG: 3471600 610.577 29.3071 -119.057 22.8083 622.594 144.116 -104.543 100.95 -1217.52 ENERGY: 3471600 6548.6677 12384.7367 4972.0366 252.0098 -113505.7532 1333.9875 2.3234 0.0000 35049.8167 -52962.1747 307.0847 -88011.9915 -52784.3560 309.3275 -12113.1182 55.9658 456686.3836 5.6007 5.2185 SMD 3471700 -14.4135 -2.56746 -29.3106 0 0 -9.85711 PRESSURE: 3471700 -12032.3 169.551 -71.1614 169.551 -11802.4 -8.30463 -55.8895 -28.8082 -13252.1 GPRESSURE: 3471700 244.177 130.594 -43.6485 62.2985 422.816 236.731 -106.106 148.961 -996.633 PRESSAVG: 3471700 619.742 81.7054 -41.7227 81.7054 556.389 43.322 -28.669 21.2154 -1169.77 GPRESSAVG: 3471700 619.778 76.0211 -57.1725 84.6733 550.636 36.2832 -19.1297 25.3757 -1167.96 ENERGY: 3471700 6440.3921 12272.5817 5001.4379 256.3557 -113408.1078 1310.4535 1.9308 0.0000 35169.9416 -52955.0144 308.1372 -88124.9559 -52774.1942 309.4878 -12362.2765 -109.8800 456674.3576 2.1204 0.8184 SMD 3471800 -14.2093 -2.60488 -29.1111 0 0 -79.5029 PRESSURE: 3471800 -11158 119.028 -185.885 119.028 -11246.4 -148.999 -171.007 -166.452 -12858.1 GPRESSURE: 3471800 1097.92 227.985 -35.4435 300.618 695.626 -14.9003 33.9926 -207.93 -755.289 PRESSAVG: 3471800 556.376 115.64 74.6791 115.64 525.423 77.6851 89.1274 56.9734 -1121.86 GPRESSAVG: 3471800 561.618 117.907 77.5151 118.229 514.693 78.307 87.9572 49.3252 -1114.02 ENERGY: 3471800 6400.6722 12311.1431 5019.5638 238.2519 -113384.1927 1254.8494 2.1126 0.0000 35224.6653 -52932.9344 308.6166 -88157.5998 -52748.3831 308.8846 -11754.1630 346.0858 456523.3834 -13.3540 -12.5679 SMD 3471900 -14.6082 -2.32866 -29.1077 0 0 -81.0391 PRESSURE: 3471900 -12168.9 -63.4693 10.6448 -63.4693 -11803.3 134.296 55.847 87.1257 -13338.3 GPRESSURE: 3471900 530.148 -83.6267 -208.173 -17.5904 460.774 19.4626 -105.019 -1.86 -1267.69 PRESSAVG: 3471900 659.208 122.873 8.68824 122.873 458.213 77.487 41.1362 41.3102 -1128.51 GPRESSAVG: 3471900 652.756 118.403 4.79226 124.286 473.303 81.7235 39.1214 46.3439 -1138.5 ENERGY: 3471900 6443.3220 12349.0734 4997.6913 263.1532 -113690.0018 1404.4439 2.6315 0.0000 35335.1542 -52894.5323 309.5846 -88229.6865 -52711.4521 310.2053 -12436.8418 -92.2555 456416.5541 -3.6972 -4.1480 SMD 3472000 -14.6062 -2.22446 -28.9212 0 0 -146.2 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3472000 -11930.2 156.445 32.9906 156.445 -11681.8 116.036 84.6964 35.8704 -13174.3 GPRESSURE: 3472000 580.348 20.9508 -48.564 309.477 366.658 43.9408 27.2055 -97.8947 -1031.73 PRESSAVG: 3472000 531.279 89.6911 45.9814 89.6911 530.94 116.098 72.7227 92.2687 -1072.45 GPRESSAVG: 3472000 523.906 88.2667 52.9696 82.0054 529.256 115.616 70.5088 90.7747 -1062.34 TIMING: 3472000 CPU: 50786.8, 0.0230916/step Wall: 50786.8, 0.0230916/step, 24.2911 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3472000 6415.7736 12287.0883 4969.8139 254.4413 -113850.2901 1556.2159 0.6381 0.0000 35380.6814 -52985.6377 309.9835 -88366.3191 -52791.4391 310.0118 -12262.1135 -28.2400 455935.9593 -3.4105 -3.0610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3472000 WRITING COORDINATES TO DCD FILE AT STEP 3472000 WRITING COORDINATES TO RESTART FILE AT STEP 3472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3472000 FINISHED WRITING RESTART VELOCITIES SMD 3472100 -14.3141 -2.51746 -29.5094 0 -0 57.8198 PRESSURE: 3472100 -11434.2 8.47288 242.777 8.47288 -11229 48.9739 243.023 42.3654 -12918.8 GPRESSURE: 3472100 802.167 176.237 337.634 93.9129 754.78 -87.8262 284.199 16.8087 -873.359 PRESSAVG: 3472100 560.24 65.7956 101.761 65.7956 477.358 82.5978 122.524 48.2875 -1035.73 GPRESSAVG: 3472100 563.939 71.2827 108.721 62.6663 474.806 80.0918 127.688 54.7291 -1032.79 ENERGY: 3472100 6466.9545 12219.6010 5031.6306 246.1056 -113526.1505 1338.4922 0.3422 0.0000 35290.7019 -52932.3225 309.1952 -88223.0244 -52743.6777 309.1273 -11860.6607 227.8627 455592.1894 0.6218 1.9847 SMD 3472200 -14.1517 -2.54564 -29.0936 0 0 -86.9987 PRESSURE: 3472200 -11929 65.1964 405.417 65.1964 -10980.1 235.399 404.76 220.06 -13414 GPRESSURE: 3472200 338.275 -0.0261599 449.454 165.485 925.465 -23.6852 509.137 -47.153 -1099.18 PRESSAVG: 3472200 635.062 63.8067 75.2729 63.8067 513.852 127.113 74.0268 112.722 -1176.42 GPRESSAVG: 3472200 651.917 55.7737 69.7792 73.9395 515.887 130.33 70.1366 112.055 -1180.31 ENERGY: 3472200 6378.3180 12404.1782 5031.1320 255.1783 -113543.4067 1331.8775 0.9413 0.0000 35183.9237 -52957.8578 308.2597 -88141.7815 -52768.5066 309.7729 -12107.7321 54.8541 455501.2834 -9.1682 -4.1686 SMD 3472300 -14.1704 -2.24796 -29.3924 0 -0 16.4828 PRESSURE: 3472300 -11802.6 80.1179 -213.318 80.1179 -12021.8 241.275 -213.615 223.518 -13359.2 GPRESSURE: 3472300 588.235 89.8418 -91.1328 87.1115 689.984 231.779 -27.7857 184.634 -1001.12 PRESSAVG: 3472300 612.044 -6.21272 -47.7835 -6.21272 494.524 100.911 -49.0161 87.3593 -1136.62 GPRESSAVG: 3472300 603.514 4.87398 -44.369 -16.762 493.462 96.2889 -49.1427 89.2896 -1135.23 ENERGY: 3472300 6429.0022 12437.1814 4989.8620 252.1013 -113559.7161 1229.0141 1.3597 0.0000 35137.3901 -53083.8053 307.8520 -88221.1954 -52897.2014 309.2887 -12394.5004 92.3679 454599.6798 -10.0170 -12.7523 SMD 3472400 -14.0782 -2.23253 -29.4366 0 -0 31.4574 PRESSURE: 3472400 -11586.5 -122.697 -377.721 -122.697 -11997.5 -56.2744 -380.726 -71.9741 -13052.6 GPRESSURE: 3472400 797.375 15.6963 -382.355 110.42 318.076 84.1991 22.7932 96.3471 -1034.68 PRESSAVG: 3472400 642.827 0.801556 38.1884 0.801556 481.744 90.1712 46.8937 55.136 -1114.74 GPRESSAVG: 3472400 638.405 -7.3614 26.4641 -0.27871 489.149 90.6086 59.3071 57.5963 -1124.09 ENERGY: 3472400 6512.1764 12214.5831 4984.8713 253.5977 -113495.1612 1269.9973 0.8060 0.0000 35187.4476 -53071.6817 308.2905 -88259.1294 -52886.7530 309.1609 -12212.1813 26.9230 455412.1565 3.2763 1.1549 SMD 3472500 -14.1283 -2.51851 -29.4052 0 -0 20.2301 PRESSURE: 3472500 -11766.5 -160.564 143.478 -160.564 -11228.7 -113.264 142.581 -132.712 -13260.9 GPRESSURE: 3472500 697.829 47.6382 85.857 -45.1489 1079.36 43.48 33.9679 -26.1925 -1159.03 PRESSAVG: 3472500 574.197 1.75916 60.0261 1.75916 485.351 -12.3972 59.0256 -28.8858 -1097.34 GPRESSAVG: 3472500 578.948 12.9083 76.7236 -0.717197 481.856 -7.16173 34.9888 -35.6249 -1094.2 ENERGY: 3472500 6415.5194 12256.1690 4977.3224 231.5722 -113251.6612 1195.9338 1.1054 0.0000 35161.0710 -53012.9680 308.0594 -88174.0390 -52822.7864 308.3875 -12085.3952 206.0531 455263.8295 -12.5961 -11.1330 SMD 3472600 -14.1833 -2.5239 -29.7267 0 -0 131.56 PRESSURE: 3472600 -11583.1 320.521 -116.632 320.521 -11458.1 227.009 -122.042 212.224 -12874.6 GPRESSURE: 3472600 824.552 243.181 -268.136 94.9071 917.938 312.568 -24.719 196.102 -597.603 PRESSAVG: 3472600 576.257 63.3278 51.7053 63.3278 414.705 -70.1746 48.6585 -84.7087 -1020.43 GPRESSAVG: 3472600 573.751 54.5845 39.0575 67.3198 404.807 -68.3536 60.557 -80.687 -1023.3 ENERGY: 3472600 6461.6379 12213.8390 5018.3080 262.4626 -113695.2816 1291.1066 1.2621 0.0000 35327.6808 -53118.9847 309.5192 -88446.6655 -52923.1655 309.2746 -11971.9366 381.6291 454368.3611 -9.8214 -14.9134 SMD 3472700 -14.5579 -2.47961 -29.4011 0 -0 18.0867 PRESSURE: 3472700 -11512.3 114.712 -38.8128 114.712 -12350 217.779 -54.3632 192.559 -12871.4 GPRESSURE: 3472700 860.516 136.187 -137.956 102.375 150.943 157.596 -87.0159 97.7275 -969.079 PRESSAVG: 3472700 559.712 66.873 47.1638 66.873 510.562 131.129 35.1085 108.896 -1078.2 GPRESSAVG: 3472700 557.879 62.6873 53.7528 63.4514 526.154 130.739 49.7092 106.636 -1078.56 ENERGY: 3472700 6459.1359 12311.9940 5071.2133 264.6449 -113382.5205 938.9346 2.2191 0.0000 35319.3478 -53015.0309 309.4462 -88334.3787 -52830.6013 309.9488 -12244.5509 14.1266 455189.1126 -2.6422 1.8239 SMD 3472800 -14.4839 -2.26096 -29.6355 0 -0 99.1751 PRESSURE: 3472800 -12000.5 -150.552 334.212 -150.552 -12382.6 -75.271 342.511 -129.622 -13531.9 GPRESSURE: 3472800 296.021 -81.1472 204.685 -11.9972 53.0022 -52.0656 121.795 167.724 -1455.61 PRESSAVG: 3472800 586.38 44.7475 111.887 44.7475 491.138 9.30617 104.014 -19.3932 -982.985 GPRESSAVG: 3472800 578.496 61.9984 107.553 46.8425 480.792 8.3791 89.6945 -10.7631 -969.679 ENERGY: 3472800 6537.9197 12299.9618 5000.6359 253.9913 -113342.3338 956.7762 1.7176 0.0000 35239.1835 -53052.1476 308.7438 -88291.3312 -52866.2401 309.1647 -12638.3328 -368.8607 455965.8568 31.5113 29.8696 SMD 3472900 -14.5891 -2.29347 -29.349 0 0 -0.694872 PRESSURE: 3472900 -11484.7 27.9283 -44.6465 27.9283 -11381.8 -90.6966 -27.6549 -139.811 -12967.9 GPRESSURE: 3472900 1034.96 -18.7255 108.182 61.6921 1061.68 -74.0196 169.158 -84.1266 -484.685 PRESSAVG: 3472900 591.844 -80.8488 102.541 -80.8488 453.971 39.2454 108.404 -3.02749 -981.909 GPRESSAVG: 3472900 599.924 -72.9221 101.687 -75.7462 458.911 31.579 101.567 -12.1485 -988.5 ENERGY: 3472900 6446.7553 12409.7707 5047.8863 232.8028 -113707.4589 1388.7446 0.7512 0.0000 35200.2722 -52980.4758 308.4029 -88180.7480 -52801.6858 309.3697 -11944.7925 537.3180 453919.4467 21.3022 23.4453 SMD 3473000 -14.6165 -2.35597 -29.1003 0 0 -87.4328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3473000 -11854.4 59.4986 -142.129 59.4986 -11622.2 -183.848 -132.212 -222.505 -12957.1 GPRESSURE: 3473000 545.627 79.7162 62.9441 109.509 677.787 -133.017 -3.71304 -88.1046 -823.839 PRESSAVG: 3473000 567.973 16.2783 17.7972 16.2783 438.45 -31.1647 27.7626 -64.7832 -1001.64 GPRESSAVG: 3473000 567.87 2.3375 20.105 22.6173 434.733 -33.7136 32.2053 -61.4359 -1000.01 TIMING: 3473000 CPU: 50809.9, 0.0230881/step Wall: 50809.9, 0.0230881/step, 24.281 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3473000 6435.1233 12304.1247 5055.7574 262.6188 -113605.4316 1237.3356 0.9335 0.0000 35292.1629 -53017.3756 309.2080 -88309.5384 -52826.5415 309.6715 -12144.5787 133.1913 455673.8440 1.5950 0.8637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3473000 WRITING COORDINATES TO DCD FILE AT STEP 3473000 WRITING COORDINATES TO RESTART FILE AT STEP 3473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3473000 FINISHED WRITING RESTART VELOCITIES SMD 3473100 -14.7031 -2.73008 -29.2053 0 0 -51.3215 PRESSURE: 3473100 -11838 10.5837 -52.57 10.5837 -12273.2 33.6592 -56.4833 24.4598 -13610 GPRESSURE: 3473100 120.344 20.1342 -80.2015 104.343 -165.924 153.471 -100.001 50.5242 -1651.74 PRESSAVG: 3473100 635.764 35.6233 101.626 35.6233 463.378 52.7203 108.812 23.9286 -1101.52 GPRESSAVG: 3473100 629.807 36.686 96.3278 31.776 465.266 59.242 113.606 14.8768 -1105.97 ENERGY: 3473100 6515.3971 12360.0161 5070.2954 244.4514 -113433.4007 1006.3878 0.7083 0.0000 35163.5544 -53072.5902 308.0812 -88236.1446 -52884.7583 309.4226 -12573.7256 -565.7750 456335.3388 -0.7926 -3.6304 SMD 3473200 -14.4058 -2.47721 -29.5983 0 -0 84.8749 PRESSURE: 3473200 -11689.5 -73.409 243.769 -73.409 -10952.6 251.701 237.037 237.591 -13222.4 GPRESSURE: 3473200 664.322 105.15 157.567 167.223 1120.28 244.177 266.993 182.056 -806.882 PRESSAVG: 3473200 544.943 -32.6287 -39.3882 -32.6287 512.753 -40.5054 -45.4557 -50.628 -1090.03 GPRESSAVG: 3473200 541.564 -31.4856 -31.8009 -23.6108 520.371 -37.9264 -49.74 -46.838 -1091.63 ENERGY: 3473200 6490.1815 12209.2129 5044.9350 244.3774 -113859.4586 1551.4505 0.8543 0.0000 35278.7457 -53039.7014 309.0904 -88318.4470 -52860.3908 309.5002 -11954.8056 325.9079 455324.8186 -10.7783 -9.9000 SMD 3473300 -14.3622 -2.50706 -29.2005 0 0 -53.6666 PRESSURE: 3473300 -10984.6 -158.292 164.093 -158.292 -11761.1 112.171 164.061 84.3949 -13113.8 GPRESSURE: 3473300 895.559 99.7546 175.195 52.2501 479.83 48.3825 45.0064 165.442 -783.424 PRESSAVG: 3473300 529.658 18.5234 121.5 18.5234 508.879 -36.935 119.527 -55.6408 -1067.1 GPRESSAVG: 3473300 536.869 20.9068 129.7 19.9576 504.366 -40.615 115.864 -54.502 -1064.04 ENERGY: 3473300 6365.5924 12194.9450 5075.5122 268.2118 -113651.3186 1368.9491 1.3872 0.0000 35342.1486 -53034.5722 309.6459 -88376.7209 -52849.9423 309.3473 -11953.1846 197.3218 455457.7754 -9.5206 -7.6007 SMD 3473400 -14.5919 -2.5298 -28.9702 0 0 -134.034 PRESSURE: 3473400 -11015.4 90.1451 89.3391 90.1451 -11846 -26.2659 91.6627 -48.9183 -12698.3 GPRESSURE: 3473400 1022.32 -74.9632 31.931 243.651 347.833 -7.33747 158.62 -188.253 -637.376 PRESSAVG: 3473400 571.399 54.837 60.8102 54.837 480.355 -5.34082 59.7279 -32.1633 -1046.2 GPRESSAVG: 3473400 574.7 48.1931 64.5933 46.685 474.289 -3.13075 60.8531 -34.4033 -1040.33 ENERGY: 3473400 6445.0625 12320.0198 5040.2526 249.7759 -113520.8448 1385.7235 1.0074 0.0000 35133.2408 -52945.7623 307.8156 -88079.0031 -52758.1962 309.3793 -11853.2299 244.2571 455594.0280 1.8519 2.8857 SMD 3473500 -14.2237 -2.7391 -29.3144 0 0 -14.8011 PRESSURE: 3473500 -11919.2 373.314 -318.177 373.314 -12149.5 334.741 -318.313 315.621 -13155.3 GPRESSURE: 3473500 348.04 276.588 -237.027 317.963 308.387 72.791 -162.001 80.2759 -1086.25 PRESSAVG: 3473500 607.725 57.2415 11.9951 57.2415 401.552 -47.8603 14.061 -69.4293 -978.436 GPRESSAVG: 3473500 620.761 56.7981 -10.9752 53.6505 402.966 -49.4844 15.9425 -59.3221 -987.798 ENERGY: 3473500 6486.7381 12354.5522 5046.2547 266.7135 -113506.1063 1212.2650 0.8749 0.0000 35087.5951 -53051.1128 307.4157 -88138.7080 -52872.1511 309.7134 -12408.0193 -143.2732 456460.0280 10.2804 11.9763 SMD 3473600 -14.0731 -3.09525 -29.7991 0 -0 153.225 PRESSURE: 3473600 -11601 179.629 -249.005 179.629 -12390.7 -68.6742 -253.488 -97.0022 -13549.9 GPRESSURE: 3473600 719.094 202.139 -86.4566 313.014 -196.138 -181.168 -200.635 -198.841 -1360.28 PRESSAVG: 3473600 660.336 69.6897 -40.2608 69.6897 343.344 187.712 -41.6092 165.787 -922.97 GPRESSAVG: 3473600 649.877 69.2175 -32.5885 72.0229 347.69 189.134 -26.1377 159.195 -925.421 ENERGY: 3473600 6474.0131 12246.4393 4993.1118 264.8752 -113122.1553 952.6628 2.1214 0.0000 35178.3101 -53010.6217 308.2105 -88188.9318 -52827.8132 309.1044 -12513.8684 -279.1088 456671.2330 26.9032 24.0485 SMD 3473700 -13.7758 -3.19433 -29.3514 0 0 -2.63147 PRESSURE: 3473700 -11839 -76.2293 -66.8492 -76.2293 -11643.9 -318.333 -67.594 -349.371 -12840.3 GPRESSURE: 3473700 659.849 -278.926 21.6009 -53.7024 617.147 -285.597 -146.669 -274.927 -517.881 PRESSAVG: 3473700 672.156 6.1492 5.90884 6.1492 305.228 80.4117 3.07115 54.595 -992.538 GPRESSAVG: 3473700 669.519 15.4114 8.67501 9.28301 306.175 75.1718 -6.03567 52.0831 -990.456 ENERGY: 3473700 6388.2498 12199.1993 4964.3404 243.3307 -113343.7972 1225.1523 2.7303 0.0000 35304.5563 -53016.2381 309.3166 -88320.7944 -52824.9393 309.2912 -12107.7506 253.0385 456107.2258 -5.0515 -4.9208 SMD 3473800 -13.8817 -2.72845 -29.3089 0 0 -17.7437 PRESSURE: 3473800 -12338.1 44.5613 -188.022 44.5613 -12263.8 160.689 -193.355 127.968 -13709.8 GPRESSURE: 3473800 289.506 -106.012 -78.9465 -123.673 137.581 46.3224 -75.1484 203.765 -1585.06 PRESSAVG: 3473800 555.342 40.0103 49.3629 40.0103 373.096 80.7414 45.6373 45.5046 -889.51 GPRESSAVG: 3473800 561.221 21.2002 47.8414 35.0839 372.083 94.7844 35.446 44.8232 -890.623 ENERGY: 3473800 6470.2080 12252.5115 4973.9342 229.5931 -113472.9272 1133.3635 2.2671 0.0000 35364.5909 -53046.4589 309.8426 -88411.0498 -52855.8997 309.4490 -12770.5656 -385.9913 456701.2086 12.9762 14.2268 SMD 3473900 -14.2492 -1.98231 -29.1693 0 0 -66.5985 PRESSURE: 3473900 -11463.3 -365.44 -300.261 -365.44 -11936.3 -61.6703 -267.261 -152.096 -12988.9 GPRESSURE: 3473900 1027.49 -306.74 -86.4772 -255.063 444.877 -69.4676 -98.783 187.07 -783.382 PRESSAVG: 3473900 617.107 -15.3809 37.8125 -15.3809 340.119 82.2971 43.0817 39.7594 -1083.03 GPRESSAVG: 3473900 612.952 -7.08267 41.4703 -13.5386 338.206 73.1946 55.4238 51.3451 -1078.29 ENERGY: 3473900 6389.9921 12234.7622 5011.0739 248.3171 -113597.9111 1348.9957 1.0250 0.0000 35330.4842 -53033.2609 309.5437 -88363.7451 -52847.0881 309.5680 -12129.5195 229.6631 455609.6334 -41.9334 -42.3781 SMD 3474000 -14.1187 -2.58066 -29.5315 0 -0 58.8768 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3474000 -11439.8 -124.263 197.917 -124.263 -12190.7 89.5215 191.348 85.8674 -12833.8 GPRESSURE: 3474000 1022.22 -104.117 155.745 -166.434 263.027 68.2955 215.643 -45.3221 -608.492 PRESSAVG: 3474000 747.997 26.7226 31.6663 26.7226 283.578 11.7725 31.3472 -11.6921 -1046.32 GPRESSAVG: 3474000 739.885 33.4879 28.1102 30.049 283.751 17.4648 32.0579 -22.2284 -1050.6 TIMING: 3474000 CPU: 50832.9, 0.022971/step Wall: 50832.9, 0.022971/step, 24.1515 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3474000 6399.3893 12281.8219 4925.9421 261.8475 -113559.2924 1285.9587 0.2540 0.0000 35308.6530 -53095.4259 309.3525 -88404.0789 -52909.9747 309.5790 -12154.7758 225.5837 455590.8495 -4.9135 -8.9879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3474000 WRITING COORDINATES TO DCD FILE AT STEP 3474000 WRITING COORDINATES TO RESTART FILE AT STEP 3474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3474000 FINISHED WRITING RESTART VELOCITIES SMD 3474100 -14.0963 -2.69819 -29.3909 0 -0 9.70324 PRESSURE: 3474100 -11916 123.913 397.799 123.913 -11903.2 235.933 390.711 231.521 -13027.6 GPRESSURE: 3474100 402.124 53.6138 409.146 138.511 232.467 275.902 130.719 61.1979 -913.938 PRESSAVG: 3474100 668.291 -1.82208 127.41 -1.82208 325.447 46.0918 120.441 43.2353 -911.094 GPRESSAVG: 3474100 674.309 -9.66142 133.746 -1.10589 319.694 40.9074 108.884 39.2822 -910.778 ENERGY: 3474100 6352.2884 12249.1520 4997.3770 248.5851 -113346.6435 1225.0985 0.8572 0.0000 35149.9645 -53123.3207 307.9621 -88273.2852 -52932.0577 309.0037 -12282.2940 -93.1159 455898.1277 27.5482 27.7416 SMD 3474200 -14.3921 -2.74689 -29.0201 0 0 -119.463 PRESSURE: 3474200 -11366.4 -342.531 95.453 -342.531 -11614.6 126.109 87.0551 102.993 -12588.7 GPRESSURE: 3474200 635.411 -43.5833 162.487 -206.862 571.014 111.52 79.3762 -39.9983 -815.956 PRESSAVG: 3474200 608.526 -70.6756 206.658 -70.6756 310.543 132.08 198.683 118.311 -960.243 GPRESSAVG: 3474200 609.21 -74.8019 204.085 -66.5622 318.429 127.203 202.571 119.643 -961.978 ENERGY: 3474200 6337.8989 12205.0803 4998.2521 251.5880 -113481.2463 1241.9647 1.2751 0.0000 35334.5736 -53110.6136 309.5796 -88445.1871 -52920.4275 309.0823 -11856.5879 130.1563 455773.5577 -13.7244 -11.4460 SMD 3474300 -14.5625 -2.34307 -29.0115 0 0 -122.807 PRESSURE: 3474300 -11007 -341.631 36.4627 -341.631 -11635.6 337.202 45.6657 297.867 -13050.6 GPRESSURE: 3474300 1029.62 -112.288 36.4787 -39.3269 396.459 189.454 212.987 65.4357 -933.733 PRESSAVG: 3474300 544.288 -30.7431 25.7322 -30.7431 392.483 104.799 23.7 73.4179 -1041.2 GPRESSAVG: 3474300 539.842 -29.4525 29.1364 -38.1839 394.153 112.191 31.963 76.8861 -1035.27 ENERGY: 3474300 6352.5408 12169.5773 4952.1868 237.0776 -113468.8285 1405.9822 0.6727 0.0000 35310.7214 -53040.0697 309.3706 -88350.7911 -52858.6335 308.5276 -11897.7294 164.1158 456375.5332 -34.8094 -33.7592 SMD 3474400 -14.5141 -2.58888 -29.3621 0 0 -1.35474 PRESSURE: 3474400 -12048.8 -36.411 -92.2959 -36.411 -12037.1 -82.3894 -99.1901 -98.6174 -13020 GPRESSURE: 3474400 319.204 118.903 29.253 306.433 97.5711 -101.047 -83.1692 -22.3533 -1026.18 PRESSAVG: 3474400 547.72 14.4428 -32.5721 14.4428 453.701 49.2157 -34.4871 21.8261 -1048.53 GPRESSAVG: 3474400 551.632 22.8073 -33.2013 8.45905 458.058 40.6836 -43.4736 16.5774 -1045.83 ENERGY: 3474400 6417.7055 12164.3122 4983.2572 245.8468 -113120.5017 996.8108 0.7078 0.0000 35243.7651 -53068.0962 308.7840 -88311.8614 -52884.0417 308.5872 -12368.6288 -203.1354 457126.1911 -15.7029 -12.0462 SMD 3474500 -14.3097 -2.57237 -29.4051 0 -0 13.2265 PRESSURE: 3474500 -11895.5 35.2552 121.77 35.2552 -12013.1 -176.515 115.136 -205.297 -13462.7 GPRESSURE: 3474500 471.649 319.392 284.068 -39.1305 281.652 46.2369 -5.84161 -78.5967 -1475.39 PRESSAVG: 3474500 591.468 -22.7324 0.0361913 -22.7324 510.218 -71.5098 -6.73326 -97.3441 -1062.77 GPRESSAVG: 3474500 599.342 -20.4342 -6.65271 -20.0133 498.004 -70.0323 -2.31282 -88.8439 -1068.02 ENERGY: 3474500 6400.5650 12264.8593 5004.5715 259.7776 -113602.2311 1231.6533 1.8535 0.0000 35314.5187 -53124.4322 309.4038 -88438.9509 -52937.4223 309.2773 -12457.0859 -240.6962 455217.6791 12.9726 9.7743 SMD 3474600 -14.1421 -2.88774 -29.4621 0 -0 32.6746 PRESSURE: 3474600 -11651.5 -253.95 279.812 -253.95 -11917.7 134.786 273.611 101.665 -13258.2 GPRESSURE: 3474600 670.921 -6.1996 166.048 -200.206 494.827 194.71 150.437 159.165 -1076.23 PRESSAVG: 3474600 614.808 41.7294 34.105 41.7294 536.796 34.4065 27.7175 4.91889 -1111.22 GPRESSAVG: 3474600 611.962 45.2089 39.7593 39.5155 546.225 47.8921 30.0344 4.79411 -1109.36 ENERGY: 3474600 6415.4734 12326.9634 5032.1419 236.7818 -113515.0128 1264.8811 2.7253 0.0000 35063.8339 -53172.2121 307.2075 -88236.0460 -52986.6345 308.8160 -12275.8153 29.8386 453776.3808 13.4623 16.2759 SMD 3474700 -13.9254 -2.41955 -29.4104 0 -0 14.39 PRESSURE: 3474700 -11169.3 -87.0585 294.325 -87.0585 -11023.4 405.263 285.083 371.405 -13167.8 GPRESSURE: 3474700 1522.68 5.4768 320.42 149.85 1069.99 157.938 29.9348 233.453 -732.299 PRESSAVG: 3474700 700.93 9.77501 127.459 9.77501 482.7 127.906 120.706 94.5289 -1189.2 GPRESSAVG: 3474700 693.87 -11.2966 125.543 17.0148 484.556 112.164 109.538 85.2681 -1184.61 ENERGY: 3474700 6328.9359 12248.7281 5016.9677 253.0091 -113612.8467 1454.6041 3.1604 0.0000 35138.6354 -53168.8060 307.8629 -88307.4414 -52983.2150 308.6230 -11786.8509 620.1240 452967.1590 -1.8573 -2.0609 SMD 3474800 -14.2603 -2.59588 -29.4989 0 -0 44.7864 PRESSURE: 3474800 -11594.6 47.5965 -4.56143 47.5965 -11367.1 167.631 -10.9791 150.013 -13867.2 GPRESSURE: 3474800 735.9 105.347 139.263 114.503 793.552 201.513 -143.907 216.745 -1409.58 PRESSAVG: 3474800 668.567 11.8236 23.7339 11.8236 460.711 61.0058 15.1615 36.8747 -1230.17 GPRESSAVG: 3474800 668.098 20.1708 21.7726 9.7769 458.473 59.1706 20.9253 41.1213 -1232.3 ENERGY: 3474800 6366.1703 12161.2501 5055.5413 242.9087 -113392.2821 1182.6059 1.4031 0.0000 35241.5049 -53140.8978 308.7641 -88382.4027 -52954.0062 308.7384 -12276.2885 39.9582 455234.1301 -33.6297 -35.2446 SMD 3474900 -14.4628 -2.72695 -29.1809 0 0 -66.0396 PRESSURE: 3474900 -11849.4 123.034 187.157 123.034 -11974.3 32.4885 186.378 14.5105 -13191.1 GPRESSURE: 3474900 569.257 199.295 189.004 71.9545 201.208 98.1512 245.643 32.4533 -991.703 PRESSAVG: 3474900 744.521 53.9347 112.089 53.9347 473.865 116.335 108.79 95.1055 -1140.92 GPRESSAVG: 3474900 740.068 51.2434 106.448 49.6457 470.079 133.482 105.795 92.3555 -1147.52 ENERGY: 3474900 6511.0392 12254.5428 4984.3121 231.7200 -113514.4596 1282.8388 1.2197 0.0000 35152.5076 -53096.2794 307.9844 -88248.7870 -52908.3638 308.8385 -12338.2458 -73.7463 455639.5599 25.8214 20.8764 SMD 3475000 -14.4851 -2.4628 -29.7427 0 -0 128.764 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3475000 -11630.1 -301.391 258.338 -301.391 -11932.6 98.8655 255.919 80.5712 -13268.1 GPRESSURE: 3475000 378.443 -109.774 240.753 -90.9399 552.515 -33.2397 205.584 -38.2309 -881.836 PRESSAVG: 3475000 758.199 53.7848 149.044 53.7848 365.801 113.69 149.639 95.5673 -1108.05 GPRESSAVG: 3475000 757.712 58.8835 162.731 70.737 369.272 101.735 140.817 108.616 -1105.48 TIMING: 3475000 CPU: 50856, 0.0231241/step Wall: 50856, 0.0231241/step, 24.306 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3475000 6423.8318 12288.2666 5005.3088 264.6602 -113489.8100 1283.3505 1.9136 0.0000 35088.9455 -53133.5330 307.4275 -88222.4784 -52951.0535 308.8998 -12276.9211 16.3739 454641.6145 5.3164 7.1667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3475000 WRITING COORDINATES TO DCD FILE AT STEP 3475000 WRITING COORDINATES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART VELOCITIES SMD 3475100 -14.2748 -2.26802 -29.6531 0 -0 97.3179 PRESSURE: 3475100 -10971.6 -54.9659 -88.6434 -54.9659 -11475.6 144.691 -90.8349 123.103 -12884.7 GPRESSURE: 3475100 1004.6 -13.3806 -5.10237 -144.393 896.539 205.464 30.382 149.511 -782.289 PRESSAVG: 3475100 621.494 55.9774 107.216 55.9774 489.725 38.0318 112.632 4.50936 -1012.63 GPRESSAVG: 3475100 623.084 54.2667 99.909 41.3801 486.912 42.8929 117.823 6.3451 -1011.19 ENERGY: 3475100 6346.7159 12163.7499 5014.8446 254.6796 -113564.8594 1350.0446 2.0201 0.0000 35284.1724 -53148.6323 309.1380 -88432.8046 -52961.7509 308.8994 -11777.3071 372.9490 454979.2144 32.8614 32.9344 SMD 3475200 -14.2913 -2.80757 -28.9679 0 0 -141.062 PRESSURE: 3475200 -11218.7 -216.088 136.426 -216.088 -12178.2 -25.1234 137.616 -44.93 -13426.2 GPRESSURE: 3475200 980.491 -164.296 35.8308 8.82594 387.907 33.1908 51.236 107.644 -1215.51 PRESSAVG: 3475200 665.582 103.521 80.5551 103.521 323.668 66.5672 78.0475 44.0296 -1139.38 GPRESSAVG: 3475200 668.148 104.78 69.2017 100.805 323.537 61.6693 80.8265 31.9761 -1143.16 ENERGY: 3475200 6425.2504 12163.2185 5052.7783 229.0666 -113889.9994 1582.2786 1.1250 0.0000 35330.9837 -53105.2984 309.5481 -88436.2821 -52922.5307 309.5195 -12274.3706 50.9633 453893.6999 -50.0422 -50.4917 LDB: ============= START OF LOAD BALANCING ============== 50868.3 LDB: ============== END OF LOAD BALANCING =============== 50868.3 SMD 3475300 -14.3089 -2.64061 -29.5692 0 -0 67.4813 PRESSURE: 3475300 -11247.8 298.865 -65.214 298.865 -12294.7 72.1931 -65.1346 55.5499 -13396.7 GPRESSURE: 3475300 743.688 168.3 -84.7272 266.189 248.563 -6.32155 -199.3 -66.5695 -1368.58 PRESSAVG: 3475300 783.416 19.2197 98.7881 19.2197 382.061 -6.27518 97.8586 -25.3523 -1076.91 GPRESSAVG: 3475300 784.272 18.5792 106.34 24.0808 383.706 -2.05693 95.3114 -24.2171 -1073.67 ENERGY: 3475300 6525.1532 12231.2885 4948.3957 247.8267 -113422.5387 1136.8346 0.8284 0.0000 35250.7377 -53081.4740 308.8450 -88332.2117 -52902.1829 309.1176 -12313.0564 -125.4435 454941.2056 29.5223 31.4377 LDB: ============= START OF LOAD BALANCING ============== 50870.6 LDB: TIME 50870.6 LOAD: AVG 1.51135 MAX 1.57591 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22699 LDB: TIME 50870.6 LOAD: AVG 1.51135 MAX 1.57591 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22699 LDB: ============== END OF LOAD BALANCING =============== 50870.6 SMD 3475400 -14.1554 -2.0366 -29.1582 0 0 -75.6716 PRESSURE: 3475400 -11291.1 320.984 -159.143 320.984 -11664.9 99.9549 -140.902 56.4464 -12756.4 GPRESSURE: 3475400 966.706 -58.8457 -140.103 227.721 832.739 240.575 100.257 23.1038 -791.119 PRESSAVG: 3475400 744.392 76.8752 41.5722 76.8752 309.778 104.862 58.0809 62.651 -1007.6 GPRESSAVG: 3475400 749.479 72.7193 45.4975 66.1069 309.845 112.753 66.8312 62.1945 -1019.36 ENERGY: 3475400 6334.3696 12225.6013 5007.3350 249.3638 -113408.7444 1340.8912 1.2538 0.0000 35131.6171 -53118.3128 307.8014 -88249.9298 -52929.3243 308.9326 -11904.1082 336.1086 454490.4190 15.5222 13.3218 SMD 3475500 -14.7208 -2.55392 -29.2166 0 0 -55.7289 PRESSURE: 3475500 -11359 59.7245 28.5548 59.7245 -11780.8 -267.542 29.4153 -289.443 -13022.4 GPRESSURE: 3475500 1003.61 62.0526 -9.29208 122.469 536.229 34.3318 102.402 -178.704 -1027.22 PRESSAVG: 3475500 683.503 86.6141 -6.623 86.6141 431.377 68.0185 -6.26777 50.4916 -1108.04 GPRESSAVG: 3475500 684.204 94.5506 -8.72066 99.8046 431.463 61.1874 -2.62291 51.2005 -1100.91 ENERGY: 3475500 6502.9013 12307.4822 4974.6821 259.3077 -113763.8159 1389.6990 1.5681 0.0000 35258.5281 -53069.6475 308.9133 -88328.1755 -52888.6282 309.8889 -12054.0750 170.8743 454630.9920 2.2785 4.9191 SMD 3475600 -14.6212 -2.49445 -29.1973 0 0 -62.7649 PRESSURE: 3475600 -11261.3 79.9899 -216.459 79.9899 -11425.6 -46.3681 -206.447 -66.653 -12909.2 GPRESSURE: 3475600 864.423 170.672 -151.048 -71.0254 728.126 -146.946 -66.0538 -73.5519 -962.437 PRESSAVG: 3475600 726.448 39.4372 -71.1315 39.4372 445.057 95.402 -65.176 74.5276 -1109.18 GPRESSAVG: 3475600 728.053 40.8227 -65.8399 36.735 446.691 99.3942 -67.2226 69.6397 -1104.54 ENERGY: 3475600 6497.0234 12196.3908 4980.4749 245.7732 -113471.3508 1253.6222 1.7218 0.0000 35196.2542 -53100.0902 308.3677 -88296.3445 -52918.8600 310.0720 -11865.3535 210.0373 454949.6919 20.7761 23.4029 SMD 3475700 -14.605 -2.68971 -29.5194 0 -0 48.7888 PRESSURE: 3475700 -12150 -129.103 -52.5963 -129.103 -11868.5 493.062 -44.7692 484.676 -13552.3 GPRESSURE: 3475700 237.815 -114.236 -85.4924 -125.064 227.655 352.834 -51.3062 237.238 -1448.18 PRESSAVG: 3475700 693.205 19.3503 100.921 19.3503 329.821 82.6575 125.847 41.8319 -1017.19 GPRESSAVG: 3475700 684.341 14.3752 101.11 16.8331 334.346 74.1717 120.049 45.2935 -1019.59 ENERGY: 3475700 6420.7587 12244.7691 4964.2829 249.9218 -113647.6370 1269.8433 0.7030 0.0000 35369.6410 -53127.7172 309.8868 -88497.3581 -52936.6029 309.9900 -12523.5681 -327.5716 454746.5330 1.9462 -0.3004 SMD 3475800 -14.6309 -2.36211 -29.6246 0 -0 84.9558 PRESSURE: 3475800 -11719.7 0.293032 335.594 0.293032 -12191.3 491.461 370.48 459.625 -12839.4 GPRESSURE: 3475800 926.252 -30.2089 346.686 -45.3352 324.797 344.032 236.113 142.26 -934.924 PRESSAVG: 3475800 695.203 68.725 99.5646 68.725 350.616 90.148 110.85 83.1153 -959.428 GPRESSAVG: 3475800 702.761 71.304 89.6632 64.9506 346.128 94.5526 101.929 81.1419 -957.903 ENERGY: 3475800 6453.1789 12293.0737 5041.8870 246.8462 -113474.7371 1143.0972 1.0854 0.0000 35260.3074 -53035.2613 308.9289 -88295.5687 -52841.9269 309.8451 -12250.1427 105.3752 455391.3688 28.7969 30.3290 SMD 3475900 -14.419 -2.60772 -29.649 0 -0 93.1044 PRESSURE: 3475900 -11822.2 -57.5477 317.529 -57.5477 -11958.7 428.832 320.518 426.273 -13226.6 GPRESSURE: 3475900 1012.96 -156.981 133.284 -103.736 334.035 221.178 245.267 139.491 -998.2 PRESSAVG: 3475900 633.646 96.2106 71.2342 96.2106 351.713 145.172 84.9754 134.233 -1049.1 GPRESSAVG: 3475900 632.146 90.1582 75.6925 113.617 354.627 142.237 96.4983 132.927 -1053.26 ENERGY: 3475900 6426.3796 12201.5317 5075.7616 256.1504 -113747.8655 1405.2882 0.9193 0.0000 35356.8919 -53024.9427 309.7751 -88381.8347 -52840.6064 309.3712 -12335.8534 116.2659 454766.5541 -21.2471 -22.1623 SMD 3476000 -14.4515 -2.48001 -29.4847 0 -0 35.6879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3476000 -11577.5 502.212 59.8069 502.212 -12151.2 499.841 65.152 492.06 -13299.1 GPRESSURE: 3476000 838.004 350.072 14.1984 218.705 237.896 275.946 -94.8678 191.479 -1025.03 PRESSAVG: 3476000 796.049 -2.67567 103.734 -2.67567 372.308 86.62 116.361 72.2913 -1154.84 GPRESSAVG: 3476000 788.055 0.813755 100.445 -29.2777 377.072 91.8517 115.658 75.1799 -1158.72 TIMING: 3476000 CPU: 50879, 0.0230312/step Wall: 50879, 0.0230312/step, 24.202 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3476000 6545.0678 12312.2734 5050.0253 242.8014 -113743.7302 1244.9435 0.7149 0.0000 35416.1275 -52931.7765 310.2941 -88347.9040 -52744.2359 310.2387 -12342.6036 16.9575 454115.3754 4.5045 2.1370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3476000 WRITING COORDINATES TO DCD FILE AT STEP 3476000 WRITING COORDINATES TO RESTART FILE AT STEP 3476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3476000 FINISHED WRITING RESTART VELOCITIES SMD 3476100 -14.6609 -2.67431 -29.166 0 0 -75.3751 PRESSURE: 3476100 -11177.9 -111.817 225.125 -111.817 -12226.1 -60.4346 232.659 -77.1356 -13369.5 GPRESSURE: 3476100 789.794 -125.411 41.1141 -130.828 333.663 -201.725 144.541 13.1773 -1348.73 PRESSAVG: 3476100 719.128 33.8008 92.1191 33.8008 328.31 114.268 102.699 95.8729 -1110.65 GPRESSAVG: 3476100 726.608 35.9866 93.4799 51.2697 312.56 112.353 107.302 99.1677 -1106.94 ENERGY: 3476100 6395.6912 12331.5779 4991.9784 253.2274 -113421.0585 1304.4602 1.0892 0.0000 35209.0024 -52934.0317 308.4794 -88143.0341 -52754.6837 310.6246 -12257.8327 -75.0925 455914.3422 -21.0719 -22.5922 SMD 3476200 -14.575 -2.60425 -29.1848 0 0 -69.1932 PRESSURE: 3476200 -11202.5 -36.0178 133.57 -36.0178 -12149.6 341.59 140.28 322.866 -12647.3 GPRESSURE: 3476200 808.13 4.2906 151.524 -174.153 226.695 227.694 197.359 164.529 -849.497 PRESSAVG: 3476200 724.08 21.3196 20.4568 21.3196 345.917 102.332 27.6375 83.1299 -1107.74 GPRESSAVG: 3476200 720.523 18.342 17.1943 24.8044 348.493 101.578 27.6707 85.7141 -1107.96 ENERGY: 3476200 6389.0997 12266.6821 5047.5605 239.6615 -113547.0510 1396.3156 1.4594 0.0000 35214.0902 -52992.1821 308.5240 -88206.2723 -52806.4585 309.0695 -11999.8035 61.7759 455714.7893 -12.5825 -12.9805 SMD 3476300 -14.3158 -2.8071 -29.2015 0 0 -63.7525 PRESSURE: 3476300 -11867.8 174.457 120.976 174.457 -11680.8 116.286 127.505 101.296 -13640.1 GPRESSURE: 3476300 417.448 140.41 78.3747 91.331 463.098 242.051 201.207 286.405 -1408.14 PRESSAVG: 3476300 819.77 44.5457 64.2175 44.5457 323.419 136.657 83.4942 105.252 -1203.88 GPRESSAVG: 3476300 819.356 45.416 53.4456 38.2292 319.247 137.504 75.9165 101.716 -1198.45 ENERGY: 3476300 6374.8852 12299.9722 5089.7989 255.9032 -113907.8500 1456.2406 1.4121 0.0000 35493.5297 -52936.1082 310.9722 -88429.6379 -52741.2796 309.3470 -12396.2071 -175.8646 455071.3368 -20.2290 -19.9473 SMD 3476400 -14.3123 -2.93544 -29.2827 0 0 -35.8742 PRESSURE: 3476400 -11785 121.583 -18.4716 121.583 -12059.9 124.691 -16.464 106.515 -12682.4 GPRESSURE: 3476400 340.609 45.6017 -88.0176 277.893 102.915 175.372 -44.7918 204.727 -848.794 PRESSAVG: 3476400 798.25 80.9046 107.334 80.9046 376.647 87.1235 108.209 72.9479 -1091.85 GPRESSAVG: 3476400 802.341 86.2015 118.201 78.9926 380.638 74.912 110.99 71.9956 -1095.11 ENERGY: 3476400 6307.8215 12196.7221 5000.1431 239.3848 -113169.7811 1150.0432 1.0301 0.0000 35260.8677 -53013.7685 308.9338 -88274.6362 -52821.9218 309.6000 -12175.7967 -135.0900 456589.6484 27.6836 29.2894 SMD 3476500 -14.2683 -3.16625 -29.2885 0 0 -34.2356 PRESSURE: 3476500 -11220.6 -296.418 423.021 -296.418 -11540.7 85.251 423.206 64.0649 -12972.4 GPRESSURE: 3476500 808.059 -98.775 238.683 45.9395 595.493 57.009 387.894 -34.5879 -938.457 PRESSAVG: 3476500 628.941 59.9011 36.9947 59.9011 266.901 208.992 40.7847 189.672 -866.362 GPRESSAVG: 3476500 627.96 62.1423 37.8186 68.2311 280.723 209.563 35.111 187.7 -872.56 ENERGY: 3476500 6373.7447 12314.0244 4985.3847 256.5857 -113570.3113 1314.3214 1.1136 0.0000 35254.5270 -53070.6097 308.8782 -88325.1367 -52881.8829 309.4855 -11911.2405 155.0318 455856.8832 9.8268 12.0411 SMD 3476600 -14.5502 -3.43892 -29.1393 0 0 -86.4076 PRESSURE: 3476600 -11446.1 -346.264 121.43 -346.264 -11906.4 -229.467 126.685 -260.661 -12911.9 GPRESSURE: 3476600 1256.24 84.2137 217.238 66.4643 759.474 -56.0533 192.626 -77.0371 -510.312 PRESSAVG: 3476600 586.968 -25.3454 118.161 -25.3454 315.535 136.994 120.852 108.064 -965.684 GPRESSAVG: 3476600 589.06 -25.4091 122.429 -28.1571 316.597 152.32 124.081 117.317 -958.026 ENERGY: 3476600 6439.3326 12122.4764 4978.5448 231.5988 -114168.2954 1854.5308 2.3512 0.0000 35368.8370 -53170.6238 309.8798 -88539.4608 -52987.3183 309.2599 -12088.1658 501.8013 455113.1619 -21.0604 -17.4564 SMD 3476700 -14.4617 -3.39659 -29.2953 0 0 -32.5649 PRESSURE: 3476700 -12586.6 -163.556 192.676 -163.556 -12544.4 -118.656 192.721 -135.808 -13379.5 GPRESSURE: 3476700 -115.93 214.845 203.896 -1.35629 -133.736 71.1021 173.943 -101.683 -1295.64 PRESSAVG: 3476700 597.316 -6.27937 -24.8271 -6.27937 480.159 45.4543 -21.3689 23.8358 -949.232 GPRESSAVG: 3476700 600.268 -6.15237 -33.2916 -9.34475 460.812 40.2926 -18.0996 23.2576 -950.152 ENERGY: 3476700 6414.8432 12459.5495 4956.9861 255.3060 -113272.1297 1033.8778 1.0648 0.0000 35024.8349 -53125.6675 306.8658 -88150.5024 -52937.3181 309.3451 -12836.8297 -515.1037 457438.0079 42.7478 36.9758 SMD 3476800 -14.5725 -3.11398 -29.4984 0 -0 37.6497 PRESSURE: 3476800 -12155 -32.1061 371.154 -32.1061 -12563.2 108.518 366.318 88.5436 -13123.7 GPRESSURE: 3476800 195.821 -35.3988 243.185 36.9853 227.112 112.927 225.886 38.5003 -957.297 PRESSAVG: 3476800 519.472 23.0201 84.6862 23.0201 364.113 0.0339272 80.5186 -20.4052 -928.914 GPRESSAVG: 3476800 512.738 23.5138 85.37 23.8286 368.677 3.92331 76.4145 -29.0761 -929.506 ENERGY: 3476800 6424.7741 12335.1371 4988.6977 226.8165 -113757.8714 1384.6414 1.3800 0.0000 35313.6623 -53082.7622 309.3963 -88396.4246 -52901.3972 309.1083 -12613.9781 -178.1217 456214.7858 -15.1095 -16.0302 SMD 3476900 -14.386 -3.25116 -29.6227 0 -0 80.4979 PRESSURE: 3476900 -12042.7 23.2496 -266.247 23.2496 -11633.8 184.295 -263.591 163.545 -12927.4 GPRESSURE: 3476900 437.006 50.1718 -77.0135 45.8323 635.747 111.949 -85.9501 -4.91995 -934.299 PRESSAVG: 3476900 546.432 39.6194 13.723 39.6194 461.978 129.69 15.0119 107.127 -949.908 GPRESSAVG: 3476900 548.348 29.4703 21.5549 37.704 456.927 128.372 14.5576 113.533 -952.104 ENERGY: 3476900 6332.7532 12196.6728 5036.4231 252.5244 -113559.7756 1399.5201 1.3680 0.0000 35172.2185 -53168.2956 308.1571 -88340.5141 -52977.5823 308.9647 -12201.3061 46.1511 456413.2271 19.5004 17.7238 SMD 3477000 -13.9313 -3.29549 -29.3368 0 0 -19.1602 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3477000 -11582.7 150.169 -401.05 150.169 -10761 55.568 -395.938 42.6364 -12365.1 GPRESSURE: 3477000 724.867 187.412 -115.157 175.935 994.305 115.821 -155.08 -27.4358 -521.36 PRESSAVG: 3477000 493.365 108.239 51.8799 108.239 489.922 153.684 55.6677 135.38 -1004.63 GPRESSAVG: 3477000 498.875 115.98 67.8151 108.1 486.467 152.759 62.4578 125.146 -1010.66 TIMING: 3477000 CPU: 50902.1, 0.0230274/step Wall: 50902.1, 0.0230274/step, 24.1916 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3477000 6448.4031 12171.7421 4994.6126 243.9581 -113652.0721 1487.3348 0.9828 0.0000 35176.6298 -53128.4089 308.1958 -88305.0386 -52944.1722 309.2067 -11569.5762 399.2706 456292.5534 -7.1151 -8.4401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3477000 WRITING COORDINATES TO DCD FILE AT STEP 3477000 WRITING COORDINATES TO RESTART FILE AT STEP 3477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3477000 FINISHED WRITING RESTART VELOCITIES SMD 3477100 -13.8995 -3.31911 -29.1922 0 0 -69.7512 PRESSURE: 3477100 -11190.1 156.245 253.212 156.245 -11630.7 -4.26733 262.75 -21.9775 -12536.7 GPRESSURE: 3477100 857.684 53.4761 172.477 212.216 343.4 105.702 133.923 -94.0015 -560.604 PRESSAVG: 3477100 590.457 65.0551 82.2822 65.0551 426.728 44.1504 89.1721 29.1286 -953.933 GPRESSAVG: 3477100 583.219 67.4836 76.1592 75.5337 425.878 40.4936 76.9581 33.6633 -944.246 ENERGY: 3477100 6483.7974 12133.1355 5012.7686 257.4499 -113588.0576 1443.0872 1.7067 0.0000 35124.3819 -53131.7306 307.7380 -88256.1124 -52951.9187 309.2096 -11785.8122 213.4934 455970.4452 21.0840 21.6167 SMD 3477200 -13.7365 -3.14146 -29.2363 0 0 -54.7735 PRESSURE: 3477200 -11432.5 -150.159 180.873 -150.159 -11474.3 225.102 193.306 210.739 -12520.3 GPRESSURE: 3477200 803.737 -119.124 -22.9468 -77.6727 667.471 191.732 46.4238 122.473 -586.833 PRESSAVG: 3477200 600.335 -82.0797 108.18 -82.0797 313.65 68.0339 120.23 52.9135 -986.301 GPRESSAVG: 3477200 606.656 -86.7303 98.8367 -76.9331 332.954 76.2702 128.337 54.2596 -984.079 ENERGY: 3477200 6410.3995 12144.7710 5020.9109 242.0796 -113503.2252 1346.9135 2.2235 0.0000 35272.8385 -53063.0886 309.0387 -88335.9271 -52876.6887 308.7947 -11809.0176 294.7916 456145.1224 -24.1053 -14.8231 SMD 3477300 -13.8541 -2.85287 -29.2801 0 0 -39.9266 PRESSURE: 3477300 -11565.8 -176.869 -11.605 -176.869 -11966.2 181.885 2.16204 176.298 -13765.4 GPRESSURE: 3477300 601.897 22.8867 -56.5301 -245.67 466.78 120.706 -118.767 124.657 -1699.34 PRESSAVG: 3477300 649.697 -66.0765 99.5794 -66.0765 401.419 51.2094 112.809 41.674 -1027.7 GPRESSAVG: 3477300 644.249 -73.6464 103.751 -70.3795 397.99 43.7974 112.45 40.016 -1022.63 ENERGY: 3477300 6446.6255 12287.6075 4980.4244 257.8254 -113223.9655 1246.3765 1.5357 0.0000 34979.9812 -53023.5893 306.4728 -88003.5705 -52841.5291 309.2403 -12432.4910 -210.2221 457085.2911 7.8046 6.5365 SMD 3477400 -14.0736 -2.59951 -29.1388 0 0 -89.3406 PRESSURE: 3477400 -11985.6 -408.773 61.8026 -408.773 -12383.7 419.526 70.3203 418.295 -13610.9 GPRESSURE: 3477400 446.581 -74.6815 85.599 -237.755 -133.79 358.361 85.6585 208.195 -1469.32 PRESSAVG: 3477400 612.093 -48.7828 54.4388 -48.7828 289.512 10.6094 65.0342 7.04241 -926.893 GPRESSAVG: 3477400 619.439 -40.5929 49.4673 -52.0363 281.557 11.1806 67.0651 11.2353 -931.593 ENERGY: 3477400 6453.0425 12252.6515 5016.1373 248.5529 -113324.4841 1154.2310 1.1148 0.0000 35141.8545 -53056.8995 307.8911 -88198.7540 -52874.7117 308.9220 -12660.0921 -385.5083 457779.0361 -8.4293 -10.1989 SMD 3477500 -13.9547 -2.82816 -29.1723 0 0 -78.0441 PRESSURE: 3477500 -12065.6 -151.748 -110.38 -151.748 -12258 329.234 -107.991 324.748 -13283.5 GPRESSURE: 3477500 219.583 -38.4577 -282.911 -122.909 223.39 104.671 40.6584 219.924 -1204.96 PRESSAVG: 3477500 585.82 -79.4139 -24.9183 -79.4139 424.141 23.3763 -20.2797 21.6822 -974.065 GPRESSAVG: 3477500 574.295 -85.5802 -25.9132 -84.9919 433.312 23.48 -25.8945 9.73978 -980.412 ENERGY: 3477500 6405.4386 12207.5492 4971.9346 252.8196 -113443.3900 1290.1674 0.9754 0.0000 35211.7531 -53102.7521 308.5035 -88314.5052 -52915.1702 308.7273 -12535.7074 -253.9968 456340.6801 11.9651 9.0649 SMD 3477600 -13.8523 -2.90446 -29.155 0 0 -84.429 PRESSURE: 3477600 -11729.5 494.748 272.717 494.748 -11837.4 448.582 277.362 438.036 -13496.3 GPRESSURE: 3477600 768.591 114.163 90.2237 138.321 487.441 259.027 325.404 358.37 -1110 PRESSAVG: 3477600 555.345 -20.0046 64.3235 -20.0046 506.619 44.2175 68.0638 36.5103 -1064.32 GPRESSAVG: 3477600 553.37 -3.86095 62.7379 -38.9148 497.173 42.6535 67.0989 49.5135 -1055.32 ENERGY: 3477600 6375.6298 12202.9408 5016.5851 252.6708 -113521.9484 1328.5862 1.2882 0.0000 35168.4261 -53175.8212 308.1239 -88344.2474 -52990.1933 309.2394 -12354.4191 48.6774 457108.0318 -0.7859 -1.5925 SMD 3477700 -13.7999 -2.60494 -29.1556 0 0 -84.5396 PRESSURE: 3477700 -11900.9 186.553 304.231 186.553 -11399.9 500.533 311.242 493.467 -12833.2 GPRESSURE: 3477700 294.732 155.461 276.719 89.0707 616.984 290.553 232.827 152.635 -821.143 PRESSAVG: 3477700 616.201 11.1004 124.418 11.1004 467.776 51.3927 129.883 41.7265 -1101.54 GPRESSAVG: 3477700 618.852 -5.94553 131.176 24.2036 467.027 54.9024 128.52 31.427 -1107.43 ENERGY: 3477700 6385.9093 12186.9756 5023.8806 252.6777 -113615.2938 1434.2087 0.8556 0.0000 35116.8722 -53213.9141 307.6722 -88330.7863 -53028.9430 308.6550 -12044.6891 30.1908 457382.9649 -5.8542 -7.1838 SMD 3477800 -13.8747 -3.07061 -28.7553 0 0 -223.963 PRESSURE: 3477800 -11716.4 192.69 313.316 192.69 -11558.8 197.234 324.224 184.538 -13142.8 GPRESSURE: 3477800 402.709 64.4345 29.9403 135.729 304.068 -32.7436 -32.5891 -57.663 -1127.49 PRESSAVG: 3477800 562.256 43.3329 46.85 43.3329 425.736 -22.5066 55.3216 -34.8013 -977.36 GPRESSAVG: 3477800 561.683 52.7155 40.3148 48.7579 420.626 -24.3611 64.9142 -23.7851 -973.783 ENERGY: 3477800 6388.8715 12289.7068 5047.0684 263.1935 -113583.1712 1194.1469 1.5303 0.0000 35167.7092 -53230.9446 308.1176 -88398.6538 -53043.1353 309.3823 -12139.3081 -140.2389 457361.3629 3.5439 2.8419 SMD 3477900 -13.5711 -3.39378 -29.1259 0 0 -95.557 PRESSURE: 3477900 -12129.9 198.637 338.585 198.637 -11063.2 74.4499 354.772 56.8407 -12420.5 GPRESSURE: 3477900 323.26 0.170196 417.172 -69.6493 691.174 10.4381 166.116 -55.0566 -403.455 PRESSAVG: 3477900 572.661 16.7829 78.8467 16.7829 441.408 34.321 93.3999 19.0839 -1027.11 GPRESSAVG: 3477900 584.278 3.27651 83.8967 25.0276 443.597 32.2713 87.3318 17.2992 -1027.65 ENERGY: 3477900 6445.2443 12215.7852 4987.7363 270.4973 -113688.7900 1351.6839 2.1530 0.0000 35167.2044 -53248.4857 308.1132 -88415.6901 -53071.7334 308.1824 -11871.1758 203.6600 456314.0320 -4.3476 0.0732 SMD 3478000 -13.471 -3.03177 -29.3799 0 0 -7.68617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3478000 -12464.1 -19.4915 -45.3397 -19.4915 -11446.5 -414.649 -28.3196 -421.32 -13447.9 GPRESSURE: 3478000 317.469 -89.2714 -32.9269 98.3739 368.913 -260.501 44.0225 -123.348 -1380.21 PRESSAVG: 3478000 624.334 41.3974 99.8096 41.3974 402.86 -141.06 115.327 -152.75 -1095.33 GPRESSAVG: 3478000 622.468 42.1752 90.944 40.2221 410.701 -142.951 126.577 -144.541 -1091.81 TIMING: 3478000 CPU: 50925.3, 0.0232345/step Wall: 50925.3, 0.0232345/step, 24.4027 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3478000 6407.3877 12210.8279 4956.7921 253.7114 -113217.2177 1114.1896 1.6494 0.0000 35043.2966 -53229.3631 307.0276 -88272.6597 -53043.5170 307.8714 -12452.8391 -231.2768 457418.1748 -22.7111 -19.5466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3478000 WRITING COORDINATES TO DCD FILE AT STEP 3478000 WRITING COORDINATES TO RESTART FILE AT STEP 3478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3478000 FINISHED WRITING RESTART VELOCITIES SMD 3478100 -13.7588 -3.17292 -29.3029 0 0 -34.7729 PRESSURE: 3478100 -12472.8 -268.43 313.291 -268.43 -11782.9 -62.6902 319.822 -64.0709 -12997.7 GPRESSURE: 3478100 712.778 -50.4311 64.681 -62.0412 343.388 113.751 167.739 124.368 -964.89 PRESSAVG: 3478100 663.163 56.5147 163.085 56.5147 375.095 -160.796 176.895 -164.31 -1052.18 GPRESSAVG: 3478100 663.937 68.8057 168.353 56.5848 365.905 -149.948 165.25 -168.085 -1055.35 ENERGY: 3478100 6499.7815 12155.4003 4989.5044 245.6867 -113413.9005 1344.0135 0.3569 0.0000 35033.2057 -53145.9514 306.9392 -88179.1572 -52961.7268 307.1502 -12417.7931 30.4253 456275.8938 -4.6398 -8.5015 SMD 3478200 -13.9093 -3.58864 -29.3334 0 0 -24.5127 PRESSURE: 3478200 -11741.1 189.949 485.081 189.949 -12272 -374.879 496.376 -371.238 -13076.8 GPRESSURE: 3478200 734.793 17.1362 350.305 41.4265 223.734 -121.975 289.311 -379.163 -895.671 PRESSAVG: 3478200 738.113 114.734 112.518 114.734 190.879 11.9451 121.076 15.4994 -971.688 GPRESSAVG: 3478200 734.333 118.287 120.225 112.188 204.954 5.38851 115.568 8.21421 -983.609 ENERGY: 3478200 6494.7970 12245.4309 5024.2218 245.0156 -113478.4024 1269.4705 1.3131 0.0000 35059.0400 -53139.1135 307.1655 -88198.1535 -52959.4832 308.2058 -12363.3314 20.9519 456585.7728 -14.2319 -14.7739 SMD 3478300 -13.9202 -3.72729 -29.104 0 0 -104.579 PRESSURE: 3478300 -11764.6 84.686 340.7 84.686 -11677.6 41.1894 341.498 47.8172 -13468.2 GPRESSURE: 3478300 601.309 -34.4447 203.434 -37.724 377.979 54.9365 322.056 128.078 -1333.67 PRESSAVG: 3478300 759.573 143.354 149.198 143.354 291.56 -9.12607 155.694 -5.53971 -1033.92 GPRESSAVG: 3478300 753.471 131.574 142.54 135.149 283.97 -3.43685 159.167 -5.67502 -1028.47 ENERGY: 3478300 6341.2024 12205.9188 5030.7243 242.9601 -113585.0256 1270.4218 0.4710 0.0000 35352.3605 -53140.9666 309.7354 -88493.3271 -52950.9033 308.7451 -12303.4535 -118.1276 456865.2800 5.7369 2.9910 SMD 3478400 -14.1284 -3.92796 -29.4473 0 -0 14.362 PRESSURE: 3478400 -11268.7 20.945 153.286 20.945 -11811.1 158.719 151.577 158.874 -13064.9 GPRESSURE: 3478400 989.209 23.6564 -20.4439 -105.056 362.08 203.998 -58.1115 -50.4537 -1150.34 PRESSAVG: 3478400 808.381 152.439 223.613 152.439 252.109 -50.7755 223.772 -46.8505 -1014.41 GPRESSAVG: 3478400 799.951 154.237 225.941 144.115 248.917 -63.8218 230.525 -41.7585 -1011.87 ENERGY: 3478400 6440.2935 12217.6648 4977.1883 263.4371 -113373.7307 1156.4972 0.6246 0.0000 35122.4460 -53195.5790 307.7210 -88318.0250 -53007.8710 309.4543 -12048.2417 66.9834 457317.5389 15.3605 12.3322 SMD 3478500 -13.9301 -2.95528 -29.366 0 0 -14.2283 PRESSURE: 3478500 -11225.2 213.625 260.858 213.625 -11598.4 -98.6776 263.561 -102.805 -12879.4 GPRESSURE: 3478500 851.406 126.518 174.821 218.351 507.93 -50.3555 138.996 74.7278 -1096.51 PRESSAVG: 3478500 787.213 147.884 92.7933 147.884 336.796 -12.6692 91.5824 -16.0725 -1073.44 GPRESSAVG: 3478500 805.245 148.587 93.8894 167.813 333.852 -11.6029 98.8812 -20.5112 -1079.4 ENERGY: 3478500 6308.4519 12403.3587 4923.5235 237.1691 -113200.1826 1047.7221 0.4034 0.0000 35146.1907 -53133.3632 307.9291 -88279.5539 -52941.4459 308.5388 -11901.0313 87.6101 456901.5668 16.8561 19.9002 SMD 3478600 -13.9284 -2.57594 -29.5661 0 -0 54.9249 PRESSURE: 3478600 -11410.9 249.912 407.152 249.912 -11656.9 205.355 405.599 197.32 -13111 GPRESSURE: 3478600 414.305 201.433 252.246 256.275 357.491 265.543 345.115 212.921 -1256.63 PRESSAVG: 3478600 640.107 97.3266 233.574 97.3266 263.636 -17.158 232.232 -26.4963 -1093.76 GPRESSAVG: 3478600 634.073 102.601 239.332 92.7099 272.88 -10.0239 212.197 -25.5859 -1088.11 ENERGY: 3478600 6421.4939 12302.7105 4982.5300 237.8848 -113400.1029 1185.8219 0.7334 0.0000 35206.1133 -53062.8149 308.4541 -88268.9282 -52877.2914 308.7379 -12059.6100 -161.6124 457300.8354 -63.3395 -60.3870 SMD 3478700 -14.4259 -3.32962 -29.4209 0 -0 4.14647 PRESSURE: 3478700 -11464 213.388 93.1872 213.388 -11830.7 203.971 92.4003 206.265 -13165.1 GPRESSURE: 3478700 685.506 161.751 71.1279 5.92847 176.469 165.468 17.5822 283.765 -1320.79 PRESSAVG: 3478700 665.39 166.737 164.816 166.737 393.033 10.1727 165.18 10.4444 -1032.65 GPRESSAVG: 3478700 663.125 169.166 157.162 169.712 383.488 4.5951 179.465 9.03042 -1025.1 ENERGY: 3478700 6432.9848 12421.3025 4967.0042 229.3027 -113445.6171 1129.5494 0.4964 0.0000 35175.8468 -53089.1303 308.1889 -88264.9771 -52902.2335 309.3514 -12153.2641 -152.9382 456406.6110 8.5901 7.1708 SMD 3478800 -14.2341 -3.41579 -28.9663 0 0 -154.146 PRESSURE: 3478800 -12238.6 418.247 13.0549 418.247 -12057 84.9416 12.4437 83.273 -13265.5 GPRESSURE: 3478800 229.452 169.507 -24.2107 253.974 117.472 136.303 -79.7004 39.7617 -1052.08 PRESSAVG: 3478800 827.904 89.4064 127.631 89.4064 231.971 43.0916 128.016 40.6301 -1000.85 GPRESSAVG: 3478800 831.077 81.0563 138.835 79.4171 239.278 42.5753 125.594 48.8054 -997.958 ENERGY: 3478800 6434.3838 12199.2531 5008.2766 250.4247 -113308.8057 1030.4072 0.7382 0.0000 35236.5560 -53148.7661 308.7208 -88385.3221 -52956.6720 309.3385 -12520.3865 -235.0504 455924.0877 19.6747 24.1324 SMD 3478900 -14.3891 -3.10872 -29.2555 0 0 -54.0182 PRESSURE: 3478900 -10614 261.485 220.08 261.485 -11275.2 172.133 212.102 165.902 -12559.2 GPRESSURE: 3478900 1558.18 62.7321 108.805 90.2387 1069.65 147.279 131.091 -9.90711 -281.535 PRESSAVG: 3478900 830.427 73.677 109.159 73.677 345.063 -27.7656 105.092 -31.6026 -1100.43 GPRESSAVG: 3478900 826.41 74.8423 99.2517 81.0242 356.401 -29.7764 96.217 -34.6845 -1107.98 ENERGY: 3478900 6313.9655 12368.5393 4971.9124 252.2002 -114051.3796 1739.8794 1.6237 0.0000 35322.9331 -53080.3259 309.4776 -88403.2590 -52898.3722 309.5294 -11482.7765 782.0973 455117.2563 25.0204 24.9430 SMD 3479000 -14.2706 -3.01584 -29.2073 0 0 -71.1228 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3479000 -11535.8 97.8206 504.237 97.8206 -12676.7 -54.1462 506.329 -61.9719 -13417.2 GPRESSURE: 3479000 510.551 -129.435 601.438 -100.324 -229.277 -96.5651 395.473 -192.984 -1238.02 PRESSAVG: 3479000 833.867 -10.26 195.014 -10.26 344.462 40.6239 191.232 35.774 -1180.91 GPRESSAVG: 3479000 841.637 -8.34894 198.436 -14.118 334.818 40.7902 196.007 33.7728 -1184.55 TIMING: 3479000 CPU: 50948.4, 0.023105/step Wall: 50948.4, 0.023105/step, 24.2603 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3479000 6378.2687 12196.8600 4960.6877 237.7128 -113686.5522 1462.7160 1.4814 0.0000 35333.8174 -53115.0082 309.5729 -88448.8256 -52927.3080 308.1113 -12543.2372 -318.9161 456818.5286 -0.8617 -2.6972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3479000 WRITING COORDINATES TO DCD FILE AT STEP 3479000 WRITING COORDINATES TO RESTART FILE AT STEP 3479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3479000 FINISHED WRITING RESTART VELOCITIES SMD 3479100 -14.2841 -3.14477 -28.9696 0 0 -154.023 PRESSURE: 3479100 -11790 273.587 62.593 273.587 -12458.9 84.2965 68.7018 57.9753 -13823.3 GPRESSURE: 3479100 527.783 334.647 153.571 64.73 144.715 -7.8589 152.985 -74.9532 -1584.39 PRESSAVG: 3479100 940.742 9.18371 158.195 9.18371 332.709 -50.4414 163.024 -64.9954 -1209.12 GPRESSAVG: 3479100 934.883 9.76887 157.893 21.0727 330.629 -44.7224 164.109 -58.9896 -1199.62 ENERGY: 3479100 6475.4030 12331.9057 4946.2414 234.1853 -113890.9044 1537.2729 2.1764 0.0000 35184.4446 -53179.2752 308.2642 -88363.7198 -52998.1597 309.3060 -12690.7296 -303.9654 456677.2823 21.4426 21.9643 SMD 3479200 -14.2134 -3.09509 -29.098 0 0 -109.775 PRESSURE: 3479200 -11556.4 169.409 102.293 169.409 -11954 241.594 108.983 221.27 -13586.3 GPRESSURE: 3479200 793.182 205.477 89.7827 193.878 348.762 163.685 73.6839 -78.842 -1469.35 PRESSAVG: 3479200 841.247 61.2425 118.052 61.2425 471.34 26.532 123.31 4.28253 -1217.98 GPRESSAVG: 3479200 844.518 59.0201 109.759 54.9323 460.64 37.3704 139.579 -0.945941 -1222.71 ENERGY: 3479200 6385.0306 12362.5313 4914.9823 247.9948 -113628.9168 1386.8092 1.7762 0.0000 35101.4219 -53228.3705 307.5368 -88329.7924 -53044.8171 309.2665 -12365.5797 -109.1351 455771.4171 31.5351 27.4824 LDB: ============= START OF LOAD BALANCING ============== 50960.6 LDB: ============== END OF LOAD BALANCING =============== 50960.6 SMD 3479300 -14.1737 -3.39266 -29.1313 0 0 -98.5521 PRESSURE: 3479300 -11082.9 341.155 377.106 341.155 -12399.7 208.244 379.862 196.076 -13334.5 GPRESSURE: 3479300 1092.26 79.218 330.256 241.986 153.324 178.466 393.922 0.895088 -1083.14 PRESSAVG: 3479300 843.873 37.2448 171.329 37.2448 235.466 -7.49172 175.017 -23.7095 -1109.33 GPRESSAVG: 3479300 836.245 42.6153 175.785 40.6811 240.458 -20.041 147.179 -17.3767 -1117.31 ENERGY: 3479300 6439.3517 12141.6765 4989.0657 246.6300 -113352.7245 1102.0121 0.4678 0.0000 35181.0319 -53252.4888 308.2343 -88433.5207 -53060.6656 308.7633 -12272.4074 54.1496 455959.6341 -9.9964 -13.5350 LDB: ============= START OF LOAD BALANCING ============== 50962.9 LDB: TIME 50962.9 LOAD: AVG 1.50788 MAX 1.55217 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22545 LDB: TIME 50962.9 LOAD: AVG 1.50788 MAX 1.55217 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22545 LDB: ============== END OF LOAD BALANCING =============== 50962.9 SMD 3479400 -13.8112 -3.29011 -29.221 0 0 -67.7385 PRESSURE: 3479400 -11034.5 291.965 195.116 291.965 -11537.5 -212.474 198.166 -225.79 -12922.8 GPRESSURE: 3479400 951.615 167.644 181.778 124.642 567.865 -23.1943 316.314 -181.583 -605.915 PRESSAVG: 3479400 798.777 108.051 175.22 108.051 302.49 1.36481 176.814 -11.1443 -1125.94 GPRESSAVG: 3479400 797.658 102.655 174.494 101.796 301.411 9.43823 193.327 -17.1595 -1119.96 ENERGY: 3479400 6312.5661 12156.8601 4927.0825 272.2838 -113205.9260 1131.9878 0.5322 0.0000 35158.7574 -53245.8561 308.0392 -88404.6135 -53060.0389 307.6359 -11831.6116 304.5218 456179.8445 -8.2240 -6.9633 SMD 3479500 -13.5858 -3.41005 -29.5255 0 -0 37.6905 PRESSURE: 3479500 -11909 171.579 310.275 171.579 -11518.8 -212.657 309.578 -230.741 -13086.8 GPRESSURE: 3479500 362.926 227.886 333.538 4.47154 390.196 -244.634 199.844 -131.729 -1017.83 PRESSAVG: 3479500 815.397 113.736 211.907 113.736 361.382 3.26045 210.466 -12.2226 -1110.02 GPRESSAVG: 3479500 822.55 116.555 212.398 116.157 367.625 2.91857 209.463 -10.866 -1113.46 ENERGY: 3479500 6317.2081 12227.8811 4895.4972 248.7748 -113603.5239 1311.0748 1.0043 0.0000 35316.1703 -53285.9133 309.4183 -88602.0836 -53098.3932 308.7520 -12171.5094 -88.2351 455117.6922 22.2543 25.5728 SMD 3479600 -13.7445 -3.4699 -29.1651 0 0 -87.8531 PRESSURE: 3479600 -11597 310.287 486.129 310.287 -11383.8 -129.548 496.373 -152.545 -13306.9 GPRESSURE: 3479600 788.682 112.381 306.408 170.308 834.026 -8.21737 233.514 -158.974 -1026.73 PRESSAVG: 3479600 741.804 31.4592 185.568 31.4592 244.304 -80.1435 190.006 -102.506 -1027.64 GPRESSAVG: 3479600 746.941 34.2709 182.27 23.3948 237.09 -79.5216 186.329 -104.115 -1023.62 ENERGY: 3479600 6382.7314 12206.7944 4973.8279 244.1793 -113363.8369 1217.6001 1.7418 0.0000 35066.0162 -53270.9459 307.2266 -88336.9620 -53088.0547 308.4837 -12095.9099 198.6609 455813.3406 -13.8445 -13.1977 SMD 3479700 -13.5914 -3.46238 -29.1439 0 0 -95.5559 PRESSURE: 3479700 -11957.9 57.7261 341.805 57.7261 -12024.1 -182.187 349.566 -214.94 -13361.9 GPRESSURE: 3479700 973.002 -136.852 237.134 2.49247 281.92 -192.643 111.249 -117.701 -948.884 PRESSAVG: 3479700 720.501 69.7761 265.163 69.7761 256.914 -111.436 273.545 -139.786 -1061.77 GPRESSAVG: 3479700 727.94 56.5243 263.724 73.9563 258.146 -118.223 267.824 -133.467 -1059.78 ENERGY: 3479700 6389.0803 12273.6147 5014.9436 253.2957 -113713.0483 1363.5465 2.8879 0.0000 35140.0449 -53275.6347 307.8752 -88415.6797 -53091.0206 308.4415 -12447.9840 102.0128 454084.1720 -28.1167 -24.5640 SMD 3479800 -13.801 -3.6804 -29.3333 0 0 -30.1145 PRESSURE: 3479800 -11143.5 120.42 390.679 120.42 -11744.7 -157.505 399.547 -180.169 -13443.4 GPRESSURE: 3479800 1085 76.4257 287.977 -59.538 544.318 -20.1492 226.993 122.266 -1273.04 PRESSAVG: 3479800 776.038 131.386 162.329 131.386 325.779 99.3446 169.854 65.8984 -1061.06 GPRESSAVG: 3479800 760.38 132.956 170.604 136.67 330.212 104.777 170.576 69.1314 -1065.08 ENERGY: 3479800 6269.5378 12336.0493 4987.0954 251.5456 -113441.9379 1027.7252 2.6262 0.0000 35255.0876 -53312.2708 308.8832 -88567.3584 -53121.8334 308.2845 -12110.5702 118.7576 454959.4100 13.5861 8.5034 SMD 3479900 -13.9808 -3.47674 -28.9879 0 0 -150.466 PRESSURE: 3479900 -12057.8 33.0828 273.477 33.0828 -11805 60.2661 283.065 40.8701 -13398.7 GPRESSURE: 3479900 398.774 -71.5956 35.4949 38.1758 392.874 26.5957 176.032 20.0532 -1380.48 PRESSAVG: 3479900 679.885 159.41 201.518 159.41 371.941 91.7421 211.732 71.5548 -1002 GPRESSAVG: 3479900 677.283 158.024 198.555 163.341 374.881 94.9785 206.437 54.7706 -1001.53 ENERGY: 3479900 6373.8376 12252.9049 4989.6698 235.2542 -113115.6174 898.9780 1.5624 0.0000 35139.5091 -53223.9014 307.8705 -88363.4105 -53036.9412 308.2833 -12420.4763 -196.2767 455635.3223 16.6098 16.8774 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3480000 -13.6715 -3.66073 -29.0734 0 0 -121.088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3480000 -11631.8 4.20556 232.005 4.20556 -12385.6 89.7822 234.686 62.2697 -13628 GPRESSURE: 3480000 717.424 -82.4013 47.7937 -5.80277 81.7021 59.2503 135.514 128.627 -1253.37 PRESSAVG: 3480000 732.564 133.554 225.978 133.554 349.05 -34.3855 231.114 -58.0691 -1103.28 GPRESSAVG: 3480000 738.076 145.082 219.749 127.948 352.554 -46.1211 224.683 -49.8183 -1102.96 TIMING: 3480000 CPU: 50971.5, 0.0230607/step Wall: 50971.5, 0.0230607/step, 24.2073 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480000 6344.4706 12217.1009 4981.5506 249.2859 -113430.3551 1190.6596 1.3953 0.0000 35227.6676 -53218.2247 308.6429 -88445.8923 -53030.1080 308.4423 -12548.4716 -151.4149 454900.7605 -7.2220 -4.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3480000 WRITING COORDINATES TO DCD FILE AT STEP 3480000 WRITING COORDINATES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART VELOCITIES SMD 3480100 -13.7304 -4.14002 -29.0754 0 0 -120.769 PRESSURE: 3480100 -11451.5 200.433 581.243 200.433 -11573.1 9.96249 577.157 -19.5708 -13045.3 GPRESSURE: 3480100 981.269 58.7675 418.378 124.493 671.989 140.726 481.225 -49.368 -964.598 PRESSAVG: 3480100 747.04 170.583 103.793 170.583 440.962 58.8335 101.908 30.4079 -1112.41 GPRESSAVG: 3480100 744.385 169.155 113.607 162.206 432.278 58.098 115.866 30.7803 -1107.7 ENERGY: 3480100 6306.7321 12285.6881 5029.4258 261.7945 -113437.7260 1115.6951 1.9329 0.0000 35217.2089 -53219.2484 308.5513 -88436.4574 -53031.7410 309.1367 -12023.2892 229.5533 454134.5071 25.1971 22.9866 SMD 3480200 -13.45 -3.59495 -29.0871 0 0 -117.054 PRESSURE: 3480200 -11711 532.773 446.045 532.773 -11712 155.555 441.819 130.721 -13661.5 GPRESSURE: 3480200 611.9 284.469 185.741 406.581 496.94 5.29954 341.486 121.56 -1453.5 PRESSAVG: 3480200 730.09 50.4801 229.732 50.4801 445.705 32.3067 227.07 4.09125 -1149.07 GPRESSAVG: 3480200 731.404 47.5486 220.943 60.3001 451.438 36.4519 228.462 13.8108 -1147.63 ENERGY: 3480200 6347.6469 12286.1999 4983.8710 262.1509 -113223.5053 1012.6550 1.3235 0.0000 35137.5350 -53192.1231 307.8532 -88329.6582 -53001.9577 307.8391 -12361.5070 -114.8855 455433.8786 8.9091 11.7361 SMD 3480300 -13.4907 -4.07851 -29.4459 0 -0 7.26399 PRESSURE: 3480300 -11490.4 82.897 84.7787 82.897 -11763.8 304.633 81.7659 268.339 -13791.7 GPRESSURE: 3480300 825.046 -163.925 -38.4282 -50.4423 322.782 181.549 67.5798 114.284 -1425.38 PRESSAVG: 3480300 717.914 40.8847 174.351 40.8847 347.537 165.271 170.812 135.259 -1128.5 GPRESSAVG: 3480300 716.536 42.7132 178.193 37.0409 346.524 158.463 156.74 116.239 -1129.21 ENERGY: 3480300 6476.8029 12296.9039 4945.7262 236.7867 -113424.2920 1192.7058 2.9663 0.0000 34999.5418 -53272.8585 306.6442 -88272.4002 -53092.5636 308.2507 -12348.6034 -92.5166 454830.0654 -21.0169 -22.0487 SMD 3480400 -13.6587 -3.82044 -28.9997 0 0 -148.088 PRESSURE: 3480400 -11133.5 -7.70309 358.464 -7.70309 -11788.6 312.91 355.627 270.391 -13122.6 GPRESSURE: 3480400 763.052 -312.949 277.468 -25.1626 513.721 26.4127 241.597 98.94 -1067.98 PRESSAVG: 3480400 718.157 69.8825 43.1368 69.8825 287.369 52.7208 41.2705 16.9392 -1006.64 GPRESSAVG: 3480400 717.983 64.0613 43.2507 73.2842 286.034 61.9831 43.0806 18.3076 -1007.35 ENERGY: 3480400 6416.0761 12393.3894 4988.8724 228.4863 -113383.8108 1205.7332 3.5593 0.0000 34930.3133 -53217.3807 306.0377 -88147.6940 -53032.6073 308.1489 -12014.9087 69.5985 455777.2795 -0.3726 -1.1106 SMD 3480500 -14.0935 -3.61364 -29.4901 0 -0 21.9157 PRESSURE: 3480500 -11546.1 -332.287 -397.317 -332.287 -12055.7 193.313 -403.877 166.866 -12752.1 GPRESSURE: 3480500 844.537 -79.2032 -189.958 -144.056 380.566 92.008 -141.728 -30.6213 -887.059 PRESSAVG: 3480500 602.746 -60.1391 144.388 -60.1391 353.413 5.92935 140.499 -29.7561 -1040.5 GPRESSAVG: 3480500 602.372 -60.3975 147.745 -42.1128 358.752 3.10135 148.564 -22.9094 -1040.95 ENERGY: 3480500 6434.6264 12314.1985 5011.5636 270.2857 -113596.0789 1252.0056 1.7130 0.0000 35208.9741 -53102.7120 308.4791 -88311.6860 -52918.3695 308.3231 -12117.9283 112.6812 455091.7650 -28.1149 -26.6093 SMD 3480600 -14.3218 -3.40959 -29.792 0 -0 126.464 PRESSURE: 3480600 -11151.4 -218.753 -320.185 -218.753 -11824.8 155.282 -337.113 126.598 -12374 GPRESSURE: 3480600 1080.76 -174.299 -123.277 -139.92 615.396 131.471 -115.375 185.031 -545.045 PRESSAVG: 3480600 651.103 -134.124 35.1395 -134.124 347.472 20.3409 23.5788 -5.70337 -1082.67 GPRESSAVG: 3480600 650.485 -116.367 33.2096 -146.999 354.454 21.7518 16.512 0.348128 -1093.03 ENERGY: 3480600 6334.6867 12415.5120 5000.6998 242.0396 -113685.5622 1381.4254 2.6025 0.0000 35199.5925 -53109.0037 308.3969 -88308.5962 -52923.5633 308.7741 -11783.4013 383.7026 454098.4108 -28.0302 -29.3620 SMD 3480700 -14.2436 -3.4418 -29.0581 0 0 -128.847 PRESSURE: 3480700 -11533.4 -282.372 20.629 -282.372 -12318.2 179.893 13.4985 145.145 -13151.1 GPRESSURE: 3480700 812.014 -205.858 179.584 41.696 121.29 164.496 0.611473 249.798 -875.927 PRESSAVG: 3480700 688.06 -121.728 105.487 -121.728 424.286 42.706 91.2942 10.6119 -1050.5 GPRESSAVG: 3480700 686.953 -128.106 115.455 -127.024 411.239 46.4593 85.1617 0.503881 -1035.45 ENERGY: 3480700 6343.3263 12261.7189 4984.4227 229.5033 -113211.3964 1052.2354 2.5890 0.0000 35130.9841 -53206.6168 307.7958 -88337.6009 -53021.1879 308.4643 -12334.2276 19.1257 453886.0798 20.6148 20.9132 SMD 3480800 -14.1543 -3.00635 -29.3572 0 0 -25.2813 PRESSURE: 3480800 -11403 -67.6856 544.372 -67.6856 -11894.1 389.341 543.291 361.255 -13165.4 GPRESSURE: 3480800 980.825 -13.0311 460.767 104.766 576.382 262.622 401.668 132.889 -1030.93 PRESSAVG: 3480800 727.422 -120.721 140.268 -120.721 423.668 78.8741 135.051 42.7637 -1066.42 GPRESSAVG: 3480800 730.018 -119.861 126.577 -121.184 425.551 78.5686 136.91 45.2965 -1072.51 ENERGY: 3480800 6344.8661 12329.6449 4999.5522 252.4943 -113475.5153 1182.1461 1.4849 0.0000 35224.4805 -53140.8463 308.6150 -88365.3268 -52955.9566 309.0194 -12154.1862 175.4269 454202.6173 28.2246 27.6862 SMD 3480900 -13.7076 -3.3532 -29.9674 0 -0 186.346 PRESSURE: 3480900 -12083.2 -186.289 475.439 -186.289 -12009 448.169 482.081 433.933 -13722.9 GPRESSURE: 3480900 283.83 -176.487 194.778 63.5468 53.1651 240.377 201.565 281.702 -1513.76 PRESSAVG: 3480900 626.401 -5.80536 198.538 -5.80536 473.402 87.5837 201.126 68.6312 -1119.43 GPRESSAVG: 3480900 625.087 -6.94727 200.279 -7.86836 467.28 92.1532 201.55 69.5252 -1118.39 ENERGY: 3480900 6439.9571 12267.3046 4939.3875 247.0542 -113330.6147 1035.6795 0.8790 0.0000 35256.8835 -53143.4694 308.8989 -88400.3528 -52956.1209 309.4415 -12605.0665 -392.2562 455019.2399 -6.5427 -8.6746 SMD 3481000 -13.5763 -3.37366 -29.1823 0 0 -86.7495 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3481000 -11773.8 -119.492 226.043 -119.492 -11609.5 577.471 239.753 558.831 -12856 GPRESSURE: 3481000 585.353 -57.9145 60.8491 18.8973 592.452 354.916 204.968 403.998 -925.06 PRESSAVG: 3481000 660.433 -60.4245 108.422 -60.4245 417.049 84.8293 120.326 70.1069 -1125.64 GPRESSAVG: 3481000 656.352 -59.586 111.954 -54.1941 430.463 69.8012 119.66 68.0422 -1128.25 TIMING: 3481000 CPU: 50994.4, 0.0229245/step Wall: 50994.4, 0.0229245/step, 24.058 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3481000 6469.8864 12252.9929 4976.0601 246.6372 -113477.4992 1313.1886 1.4429 0.0000 35113.6490 -53103.6421 307.6440 -88217.2911 -52921.3853 309.2901 -12079.7498 84.2483 454033.7225 -16.0535 -13.8109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3481000 WRITING COORDINATES TO DCD FILE AT STEP 3481000 WRITING COORDINATES TO RESTART FILE AT STEP 3481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3481000 FINISHED WRITING RESTART VELOCITIES SMD 3481100 -13.6179 -3.60349 -28.8887 0 0 -189.072 PRESSURE: 3481100 -11460.3 60.2093 -108.98 60.2093 -11554.7 -143.203 -98.1964 -165.757 -13787.3 GPRESSURE: 3481100 646.479 172.523 17.5611 127.259 404.878 -216.836 144.147 -138.776 -1501.34 PRESSAVG: 3481100 798.043 -19.0999 208.984 -19.0999 340.918 88.5671 218.909 66.304 -1193.41 GPRESSAVG: 3481100 799.851 -29.9619 209.908 -28.7414 329.493 92.2948 237.203 78.9649 -1190.3 ENERGY: 3481100 6479.9253 12301.9654 4967.0161 240.3184 -113477.4661 1233.8234 2.3651 0.0000 35137.4745 -53114.5780 307.8527 -88252.0525 -52936.4469 308.9822 -12267.4197 -149.9958 454298.3503 -18.1482 -20.3198 SMD 3481200 -13.6984 -3.39 -29.3956 0 0 -13.3365 PRESSURE: 3481200 -11900.6 441.167 -141.532 441.167 -11456.2 249.817 -135.075 226.557 -13516.4 GPRESSURE: 3481200 433.201 239.175 -19.55 154.788 323.24 187.458 -14.8255 178.228 -1572.06 PRESSAVG: 3481200 693.438 98.689 98.8908 98.689 482.558 137.749 108.03 114.492 -1134.58 GPRESSAVG: 3481200 697.449 100.485 101.579 104.116 483.817 147.039 104.511 106.191 -1138.11 ENERGY: 3481200 6378.5211 12234.0271 5026.7091 262.1157 -113564.2245 1237.4563 1.7334 0.0000 35340.7426 -53082.9192 309.6336 -88423.6617 -52895.8213 310.0021 -12291.0762 -271.8716 454438.2262 13.8068 14.3850 SMD 3481300 -13.8333 -2.5749 -29.3641 0 0 -24.6219 PRESSURE: 3481300 -11862.1 -39.8425 -155.665 -39.8425 -11413.4 -225.274 -146.054 -257.447 -13488 GPRESSURE: 3481300 401.306 -142.357 67.9678 -29.7787 831.506 -130.413 46.986 -172.475 -1364.71 PRESSAVG: 3481300 632.584 82.5948 141.996 82.5948 558.345 -17.0217 150.559 -44.611 -1173.59 GPRESSAVG: 3481300 640.455 77.0992 127.952 90.1345 567.438 -24.8443 148.285 -38.6201 -1171.34 ENERGY: 3481300 6369.4673 12180.4484 4929.1036 244.5101 -113630.1824 1267.9639 3.1674 0.0000 35484.9155 -53150.6062 310.8968 -88635.5217 -52964.1693 309.8181 -12254.4993 -43.9652 454659.4041 5.7803 12.1857 SMD 3481400 -14.0179 -2.90864 -28.8949 0 0 -187.979 PRESSURE: 3481400 -12365 -106.865 178.855 -106.865 -11700.3 -24.9686 185.507 -68.2244 -13425.5 GPRESSURE: 3481400 101.576 -81.5854 128.13 19.6987 613.698 31.0194 269.747 144.908 -1224.36 PRESSAVG: 3481400 635.206 66.6815 -3.06571 66.6815 497.132 -18.4388 4.00898 -55.3683 -1127.76 GPRESSAVG: 3481400 622.339 73.0462 -2.30747 75.3826 504.775 -18.3735 -3.74285 -54.3955 -1121.33 ENERGY: 3481400 6391.4064 12204.6495 4978.8238 230.4214 -113386.1858 1125.4924 3.5745 0.0000 35302.5928 -53149.2248 309.2994 -88451.8177 -52960.2925 309.5111 -12496.9305 -169.6970 454782.1266 1.5256 1.9281 SMD 3481500 -13.9133 -3.28321 -29.0649 0 0 -129.263 PRESSURE: 3481500 -11709.4 1.27288 58.9755 1.27288 -11450.7 72.204 59.6598 36.6095 -13510.7 GPRESSURE: 3481500 1035.63 70.7217 124.815 89.4465 819.566 282.364 -107.819 76.6104 -1064.16 PRESSAVG: 3481500 672.378 110.684 103.774 110.684 692.566 -8.10794 108.677 -45.9954 -1329.13 GPRESSAVG: 3481500 677.917 105.649 102.511 101.53 679.214 1.93277 113.24 -57.6396 -1330.37 ENERGY: 3481500 6464.1967 12276.0149 4938.5574 235.0445 -113881.9512 1480.4183 2.6026 0.0000 35352.1711 -53132.9457 309.7337 -88485.1167 -52946.7110 308.7797 -12223.6166 263.6785 453702.7986 11.9384 8.9210 SMD 3481600 -14.2481 -3.25626 -28.8914 0 0 -189.889 PRESSURE: 3481600 -11650.5 -91.9824 97.6491 -91.9824 -11582.9 -13.8929 99.8482 -40.495 -13501 GPRESSURE: 3481600 725.52 -24.6644 132.546 9.84784 746.282 -58.5385 79.8493 -50.0223 -1199.54 PRESSAVG: 3481600 619.426 132.08 103.977 132.08 629.745 -65.9971 104.954 -97.4758 -1246.94 GPRESSAVG: 3481600 613.786 136.199 119.671 131.79 620.958 -74.8694 108.159 -86.195 -1245.03 ENERGY: 3481600 6329.2049 12220.7980 4991.5194 237.4541 -113634.9325 1384.7978 1.8277 0.0000 35266.1313 -53203.1994 308.9799 -88469.3306 -53006.5509 309.8730 -12244.7790 90.7538 455369.2511 0.7431 -3.4283 SMD 3481700 -14.1803 -3.18245 -29.4904 0 -0 17.8612 PRESSURE: 3481700 -11355.8 24.1034 -30.7786 24.1034 -11392.6 256.506 -26.8633 228.331 -13735.3 GPRESSURE: 3481700 883.286 -134.174 4.8949 34.2761 930.332 204.085 -45.28 122.535 -1418.88 PRESSAVG: 3481700 717.998 167.152 50.6231 167.152 557.145 82.4637 52.6999 55.8672 -1249.01 GPRESSAVG: 3481700 719.109 171.342 44.7765 152.412 563.574 90.3044 58.5728 40.6344 -1250.06 ENERGY: 3481700 6323.8690 12201.4312 4963.3766 261.1730 -113552.2197 1413.9715 2.1478 0.0000 35258.3240 -53127.9265 308.9115 -88386.2505 -52939.0502 309.4472 -12161.2429 131.5784 455973.2909 8.7095 10.8731 SMD 3481800 -13.9425 -2.96071 -29.8346 0 -0 137.078 PRESSURE: 3481800 -11536.6 83.0073 -36.1198 83.0073 -11564.3 -414.878 -45.0645 -444.742 -13485.4 GPRESSURE: 3481800 537.584 111.417 -28.5668 -3.87446 381.119 -335.996 -134.831 -169.809 -1245.73 PRESSAVG: 3481800 679.371 -17.5692 128.663 -17.5692 460.243 -47.3336 126.661 -78.5204 -1104.3 GPRESSAVG: 3481800 677.229 -10.4614 125.975 -4.73975 461.652 -57.4719 115.18 -70.4755 -1107.04 ENERGY: 3481800 6341.7976 12248.7680 4991.3206 239.7911 -113448.6690 1243.9496 2.5364 0.0000 35251.1558 -53129.3499 308.8487 -88380.5057 -52943.9108 308.4285 -12195.4376 -109.0085 455963.8261 11.7727 10.6139 SMD 3481900 -14.1125 -2.96127 -29.8286 0 -0 134.667 PRESSURE: 3481900 -11362.7 -266.232 -449.953 -266.232 -11119.4 120.711 -457.893 93.2473 -12807.6 GPRESSURE: 3481900 1097.14 27.1205 -402.711 -209.5 776.475 158.51 -468.642 -13.4228 -794.594 PRESSAVG: 3481900 662.34 32.3495 30.5212 32.3495 472.973 16.9712 20.9438 -7.28175 -1180.27 GPRESSAVG: 3481900 670.98 23.3806 42.5339 35.1943 480.415 21.7275 31.4445 -10.1744 -1184.07 ENERGY: 3481900 6292.0359 12210.0425 5024.4770 235.7334 -113675.5170 1319.2800 1.7512 0.0000 35415.2432 -53176.9537 310.2863 -88592.1970 -52989.0448 309.1948 -11763.2557 359.6726 454914.7816 -14.9848 -10.8902 SMD 3482000 -13.9955 -3.06465 -29.3274 0 0 -39.8041 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3482000 -11650.9 -110.791 171.574 -110.791 -11431 -109.143 171.997 -138.195 -13272.3 GPRESSURE: 3482000 868.454 -16.9084 142.019 145.648 535.674 -84.2237 8.00571 18.3969 -1244.32 PRESSAVG: 3482000 710.119 90.8647 57.3934 90.8647 573.402 68.0448 53.2809 39.8474 -1217.23 GPRESSAVG: 3482000 711.089 98.1022 50.3086 82.1681 567.121 64.2611 47.0354 49.3707 -1221.26 TIMING: 3482000 CPU: 51017.4, 0.0229699/step Wall: 51017.4, 0.0229699/step, 24.0993 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3482000 6369.9830 12236.7506 4977.7028 239.8512 -113467.6285 1240.8303 2.0043 0.0000 35117.7092 -53282.7970 307.6795 -88400.5063 -53098.6182 308.8521 -12118.0384 53.2697 455473.6697 22.0960 18.9819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3482000 WRITING COORDINATES TO DCD FILE AT STEP 3482000 WRITING COORDINATES TO RESTART FILE AT STEP 3482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3482000 FINISHED WRITING RESTART VELOCITIES SMD 3482100 -14.6505 -3.1979 -29.7178 0 -0 95.4598 PRESSURE: 3482100 -11999.8 -193.851 127.113 -193.851 -11874.1 -249.455 118.939 -266.738 -14014.6 GPRESSURE: 3482100 403.172 38.3399 57.0309 -133.653 358.957 -207.643 -20.6279 -223.206 -1853.58 PRESSAVG: 3482100 668.703 32.8577 10.2446 32.8577 523.597 48.2287 5.08599 22.1728 -1190.42 GPRESSAVG: 3482100 661.303 23.5063 11.8156 39.7302 523.378 57.7846 1.32431 18.6749 -1182.25 ENERGY: 3482100 6436.9677 12252.9085 4970.5238 227.6102 -113446.9196 1043.6506 1.1675 0.0000 35167.6157 -53346.4755 308.1168 -88514.0912 -53164.7340 308.2260 -12629.5084 -363.8157 455832.7174 0.6265 0.8117 SMD 3482200 -14.4456 -3.21868 -29.2276 0 0 -75.1687 PRESSURE: 3482200 -11835.5 -74.3659 299.157 -74.3659 -12087.6 183.079 292.465 158.915 -12982.7 GPRESSURE: 3482200 626.056 -156.747 213.013 191.637 549.75 196.544 215.829 193.715 -984.21 PRESSAVG: 3482200 592.339 112.08 163.01 112.08 394.913 -18.0767 157.805 -38.6058 -977.141 GPRESSAVG: 3482200 600.499 104.219 163.763 110.377 399.733 -31.6712 145.049 -41.9558 -982.253 ENERGY: 3482200 6380.8855 12194.9102 4947.5058 238.9814 -113792.1012 1441.3075 1.4383 0.0000 35223.9996 -53363.0730 308.6108 -88587.0725 -53163.3179 308.5255 -12301.9252 63.8652 454383.6756 3.3702 5.9931 SMD 3482300 -14.5521 -3.59717 -29.2531 0 0 -66.6762 PRESSURE: 3482300 -11601.1 62.5421 337.214 62.5421 -11781.4 225.273 332.957 203.585 -13697.4 GPRESSURE: 3482300 988.232 171 131.575 132.168 568.793 161.712 162.736 21.1051 -1394 PRESSAVG: 3482300 781.053 145.994 118.745 145.994 518.079 0.540368 113.409 -21.5565 -1217.85 GPRESSAVG: 3482300 770.278 152.776 112.25 143.672 515.038 11.633 133.913 -11.1152 -1216.48 ENERGY: 3482300 6367.3245 12294.9843 5028.3640 246.6227 -113830.2331 1338.3635 1.2673 0.0000 35271.1184 -53282.1884 309.0236 -88553.3068 -53098.5798 308.9383 -12359.9921 54.3406 454620.1134 27.0948 22.9448 SMD 3482400 -14.2658 -3.67913 -29.3523 0 0 -32.5369 PRESSURE: 3482400 -11463 48.5308 106.239 48.5308 -10992.6 539.725 104.414 520.951 -12538.8 GPRESSURE: 3482400 935.73 -304.934 96.3721 76.6111 913.579 386.608 -181.408 223.255 -495.659 PRESSAVG: 3482400 624.395 61.4351 224.317 61.4351 448.312 205.727 221.347 183.121 -1131.76 GPRESSAVG: 3482400 632.744 56.297 224.651 62.989 442.294 195.611 213.814 176.047 -1132.83 ENERGY: 3482400 6451.3535 12098.1874 4933.2327 258.3095 -113451.0033 1262.7088 0.8250 0.0000 35233.6805 -53212.7059 308.6956 -88446.3864 -53033.9599 309.0081 -11664.8071 451.2166 454709.6839 -19.6836 -19.2649 SMD 3482500 -14.8818 -3.35 -29.5326 0 -0 29.7473 PRESSURE: 3482500 -11822.3 -317.331 390.929 -317.331 -12173.7 555.904 384.055 540.985 -13021.3 GPRESSURE: 3482500 257.335 -161.942 253.591 -168.342 -236.404 397.544 276.947 440.635 -1142.83 PRESSAVG: 3482500 617.776 55.7771 134.271 55.7771 444.748 179.757 130.71 164.13 -1105.3 GPRESSAVG: 3482500 617.122 59.9429 131.609 41.1791 445.77 180.12 122.186 161.574 -1105.41 ENERGY: 3482500 6441.0639 12260.7782 4999.7113 241.9949 -113212.4188 941.4770 1.2895 0.0000 35076.4836 -53249.6204 307.3183 -88326.1039 -53067.9214 308.4373 -12339.1151 -373.9649 455427.3786 -14.2582 -14.1717 SMD 3482600 -15.0162 -2.9451 -29.3584 0 0 -31.1184 PRESSURE: 3482600 -11563.7 320.563 340.966 320.563 -11896.2 100.166 337.759 75.7632 -12921.7 GPRESSURE: 3482600 663.784 279.786 194.783 219.969 309.597 184.933 102.917 86.1946 -805.258 PRESSAVG: 3482600 662.675 137.928 108.874 137.928 405.52 223.014 101.455 200.705 -956.102 GPRESSAVG: 3482600 668.036 145.33 112.413 146.018 412.087 234.508 114.833 195.603 -963.746 ENERGY: 3482600 6401.0444 12240.2856 5046.9250 247.5826 -113335.6785 1048.4069 1.9881 0.0000 35141.9221 -53207.5239 307.8917 -88349.4460 -53026.4273 309.0328 -12127.2155 56.0410 455348.2136 37.3642 38.7924 SMD 3482700 -14.5795 -2.54806 -29.5683 0 -0 41.4365 PRESSURE: 3482700 -11425.2 123.095 155.899 123.095 -12162.2 -141.949 149.683 -166.589 -12945.4 GPRESSURE: 3482700 961.028 108.185 -15.5305 17.6726 148.731 -40.6167 -115.944 -57.032 -668.433 PRESSAVG: 3482700 672.148 117.007 123.524 117.007 363.893 122.023 121.8 89.0206 -1054.78 GPRESSAVG: 3482700 670.732 108.871 128.47 119.608 368.275 122.974 108.537 97.3807 -1047.58 ENERGY: 3482700 6428.7505 12285.5744 5002.0151 254.7785 -113831.4358 1432.9753 1.4756 0.0000 35214.0804 -53211.7858 308.5239 -88425.8663 -53032.7749 309.3621 -12177.5794 147.1086 454657.8153 -6.2455 -2.8574 SMD 3482800 -14.3493 -2.71827 -29.8479 0 -0 138.226 PRESSURE: 3482800 -11802.1 -57.9933 2.29297 -57.9933 -12052.7 162.979 -0.700245 152.022 -13179.3 GPRESSURE: 3482800 488.785 171.657 -134.253 13.0161 371.947 131.575 -101.52 115.327 -955.518 PRESSAVG: 3482800 625.511 76.3554 -30.3204 76.3554 348.319 150.184 -35.2419 132.343 -1074.78 GPRESSAVG: 3482800 621.076 80.7798 -31.0647 77.6529 343.177 152.166 -23.128 131.436 -1074.76 ENERGY: 3482800 6394.7547 12266.0999 5036.7468 244.3607 -113465.1228 1217.0521 0.3830 0.0000 34946.8034 -53358.9222 306.1822 -88305.7255 -53175.8846 308.5202 -12344.7085 -31.5956 454519.7179 -33.6507 -36.8370 SMD 3482900 -14.3554 -2.83359 -29.8947 0 -0 154.155 PRESSURE: 3482900 -11921.1 -116.223 -151.861 -116.223 -12860.5 127.029 -147.068 117.16 -13701.9 GPRESSURE: 3482900 263.75 -264.834 -211.724 -37.8263 -102.333 144.797 -327.696 115.839 -1459.92 PRESSAVG: 3482900 759.847 53.806 25.3851 53.806 272.429 79.4114 24.9922 70.4948 -966.521 GPRESSAVG: 3482900 765.187 67.1745 19.2374 50.7958 274.922 74.3163 19.7103 67.5964 -962.394 ENERGY: 3482900 6482.2275 12163.3929 4984.5086 268.0543 -113559.3697 1067.7818 0.4879 0.0000 35264.6377 -53328.2790 308.9668 -88592.9166 -53146.3167 307.9206 -12827.8512 -432.8342 454943.1371 21.9183 25.9053 SMD 3483000 -14.4966 -3.09419 -29.3023 0 0 -52.021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3483000 -11530.5 227.35 262.953 227.35 -12240.4 552.989 274.519 535.561 -13999.5 GPRESSURE: 3483000 588.631 13.2201 131.067 54.3498 110.328 499.16 290.301 323.268 -1778.28 PRESSAVG: 3483000 697.016 31.3769 82.6758 31.3769 455.208 201.606 90.0644 186.826 -1091.36 GPRESSAVG: 3483000 678.97 13.6039 86.5669 40.399 451.611 197.584 91.6222 188.337 -1092.32 TIMING: 3483000 CPU: 51040.4, 0.0230128/step Wall: 51040.4, 0.0230128/step, 24.1378 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3483000 6446.4486 12214.6696 5029.5008 254.3482 -113264.9295 1051.1917 1.3890 0.0000 34988.5847 -53278.7968 306.5482 -88267.3816 -53098.2401 308.0459 -12590.1391 -359.7748 455129.2775 20.2876 12.7520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3483000 WRITING COORDINATES TO DCD FILE AT STEP 3483000 WRITING COORDINATES TO RESTART FILE AT STEP 3483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3483000 FINISHED WRITING RESTART VELOCITIES SMD 3483100 -14.5286 -3.6925 -29.6086 0 -0 54.07 PRESSURE: 3483100 -11179.2 197.51 -325.051 197.51 -11714.2 180.885 -324.567 165.75 -13044.8 GPRESSURE: 3483100 1055.21 291.527 -99.2153 279.482 536.382 83.8037 78.4503 160.577 -1004.64 PRESSAVG: 3483100 748.304 18.7382 56.8517 18.7382 371.966 201.238 61.7315 183.708 -1126.81 GPRESSAVG: 3483100 761.614 15.1906 66.5367 16.9188 370.96 205.959 54.3659 178.828 -1133.51 ENERGY: 3483100 6411.8552 12133.8266 5042.9677 243.8776 -113572.9139 1169.4039 1.5558 0.0000 35236.3610 -53333.0662 308.7191 -88569.4272 -53158.2789 308.0890 -11979.3794 195.6506 454522.9153 -2.1791 -0.3120 SMD 3483200 -14.2897 -3.26094 -29.755 0 -0 104.565 PRESSURE: 3483200 -11316.5 120.84 74.5982 120.84 -11802.5 388.83 76.3083 373.093 -13223.9 GPRESSURE: 3483200 706.195 -31.7603 164.402 205.995 192.409 305.831 300.162 240.025 -1354.27 PRESSAVG: 3483200 818.203 31.5158 42.4341 31.5158 322.636 248.423 44.6185 234.771 -1127.37 GPRESSAVG: 3483200 825.063 39.345 42.3001 31.7941 323.257 236.738 49.9723 243.04 -1129.34 ENERGY: 3483200 6345.6441 12064.9724 4997.5525 245.7612 -113500.4237 1133.5694 2.2935 0.0000 35272.7068 -53437.9236 309.0375 -88710.6305 -53240.6205 307.8349 -12114.2916 -151.8903 455353.9286 4.4905 6.3249 LDB: ============= START OF LOAD BALANCING ============== 51052.6 LDB: ============== END OF LOAD BALANCING =============== 51052.6 SMD 3483300 -14.5041 -3.15503 -29.3758 0 0 -27.5136 PRESSURE: 3483300 -11346.1 267.085 238.054 267.085 -11359.6 335.045 239.727 317.62 -13034.7 GPRESSURE: 3483300 729.507 229.676 220.657 70.6706 796.056 328.967 235.171 180.825 -843.62 PRESSAVG: 3483300 787.588 60.4478 74.5195 60.4478 320.625 232.224 74.2014 218.008 -1149.08 GPRESSAVG: 3483300 784.155 64.1886 66.0467 45.6161 332.306 229.426 86.4557 209.591 -1139.63 ENERGY: 3483300 6365.5214 12155.4533 5050.2305 244.1407 -113585.6684 1162.1107 2.1046 0.0000 35148.3446 -53457.7626 307.9479 -88606.1073 -53273.0972 307.3830 -11913.4469 227.3141 455347.3870 -13.6216 -7.7219 LDB: ============= START OF LOAD BALANCING ============== 51054.9 LDB: TIME 51054.9 LOAD: AVG 1.5134 MAX 1.55203 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23004 LDB: TIME 51054.9 LOAD: AVG 1.5134 MAX 1.55203 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23004 LDB: ============== END OF LOAD BALANCING =============== 51054.9 SMD 3483400 -13.9482 -3.05207 -29.3596 0 0 -33.4953 PRESSURE: 3483400 -11806.7 320.704 240.709 320.704 -12056.7 329.723 241.537 316.473 -13300.1 GPRESSURE: 3483400 824.716 283.978 252.863 164.906 259.803 375.974 181.323 129.059 -1114.99 PRESSAVG: 3483400 773.868 77.6539 111.523 77.6539 273.826 195.819 113.169 177.069 -1118.05 GPRESSAVG: 3483400 771.619 78.3065 112.132 82.4736 264.865 205.745 95.9887 181.656 -1112.89 ENERGY: 3483400 6405.2733 12225.3664 4968.0030 248.3311 -113627.3707 1294.2136 0.8638 0.0000 35127.5491 -53357.7705 307.7657 -88485.3195 -53179.5126 308.0177 -12387.8562 -10.1578 454678.3671 -23.4505 -25.4698 SMD 3483500 -14.7578 -3.25786 -29.2497 0 0 -72.0234 PRESSURE: 3483500 -11330.2 97.3052 203.521 97.3052 -11940.7 427.368 201.687 411.747 -13021.4 GPRESSURE: 3483500 1097.02 128.691 192.207 102.783 544.672 199.34 422.937 222.666 -903.778 PRESSAVG: 3483500 795.088 137.718 92.9845 137.718 288.905 166.922 93.1979 152.626 -1123.18 GPRESSAVG: 3483500 798.849 131.752 83.4949 148.374 297.047 167.152 99.8606 160.481 -1128.72 ENERGY: 3483500 6296.6224 12213.7886 4996.3495 255.7952 -113811.3278 1450.5743 0.9470 0.0000 35184.4664 -53412.7842 308.2644 -88597.2506 -53222.1931 308.4221 -12097.4400 245.9727 453658.8192 -13.0618 -10.9418 SMD 3483600 -14.7101 -2.42608 -29.3547 0 0 -35.8869 PRESSURE: 3483600 -11916.6 -303.251 117.242 -303.251 -12561.1 396.607 121.731 370.756 -13763.8 GPRESSURE: 3483600 567.645 -50.563 -61.83 -86.0037 -35.6974 221.964 187.368 227.343 -1368.94 PRESSAVG: 3483600 860.736 36.8261 114.684 36.8261 326.64 191.135 111.263 177.6 -1046.66 GPRESSAVG: 3483600 860.388 54.7999 111.073 26.0684 322.264 184.263 116.217 177.39 -1046.35 ENERGY: 3483600 6348.7316 12187.9271 4990.9161 258.8129 -113497.8382 1165.2794 1.5553 0.0000 35121.0393 -53423.5765 307.7087 -88544.6157 -53242.6662 308.0601 -12747.1822 -278.9979 454040.9655 46.9045 45.4335 SMD 3483700 -14.8485 -2.57325 -29.871 0 -0 143.141 PRESSURE: 3483700 -11287.8 19.3842 189.746 19.3842 -11583.4 270.469 191.742 251.292 -13323.3 GPRESSURE: 3483700 1011.34 146.362 -35.387 81.8724 710.869 200.07 73.023 281.804 -682.24 PRESSAVG: 3483700 727.831 31.8034 210.992 31.8034 297.956 187.181 213.476 168.111 -1084.62 GPRESSAVG: 3483700 716.945 19.2413 229.102 40.0271 294.447 192.735 201.406 161.218 -1091.29 ENERGY: 3483700 6333.5411 12348.5480 5003.9970 242.5838 -113761.4509 1280.2490 1.9951 0.0000 35160.7345 -53389.8025 308.0565 -88550.5369 -53212.0615 308.6532 -12064.8404 346.6555 453374.8866 -19.6115 -26.6332 SMD 3483800 -14.6032 -2.86092 -30.1391 0 -0 235.914 PRESSURE: 3483800 -11905.1 -78.8386 134.073 -78.8386 -11840 202.825 124.756 179.5 -12829.9 GPRESSURE: 3483800 487.264 147.428 78.6502 105.928 338.018 153.678 80.6313 125.204 -755.508 PRESSAVG: 3483800 737.099 125.078 164.517 125.078 372.706 192.66 159.196 171.659 -1135.36 GPRESSAVG: 3483800 737.133 131.438 159.074 112.682 376.674 186.112 167.325 180.099 -1140.97 ENERGY: 3483800 6355.1947 12170.9774 4904.9541 253.3595 -113674.6686 1297.5232 1.9869 0.0000 35175.9198 -53514.7531 308.1895 -88690.6729 -53325.7168 307.7692 -12191.6340 23.2580 454622.8194 -8.5188 -9.0545 SMD 3483900 -14.7179 -2.65268 -29.9918 0 -0 184.39 PRESSURE: 3483900 -11405.9 -260.88 294.939 -260.88 -12571.2 228.9 283.686 210.748 -13102.2 GPRESSURE: 3483900 517.193 -136.629 181.166 -192.067 -306.664 149.391 113.712 272.51 -1182.71 PRESSAVG: 3483900 635.53 25.5219 113.923 25.5219 326.753 148.508 103.72 128.926 -933.095 GPRESSAVG: 3483900 643.17 23.3624 120.067 29.9309 325.063 151.6 116.155 130.151 -928.989 ENERGY: 3483900 6363.6891 12201.1903 5041.2676 268.3890 -113428.7883 1073.2579 2.0044 0.0000 34959.5840 -53519.4060 306.2941 -88478.9901 -53336.1810 307.3283 -12359.7558 -324.0591 455410.7864 9.7295 13.0813 SMD 3484000 -14.439 -2.53228 -29.4232 0 0 -13.4645 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3484000 -11351.1 -13.7831 418.068 -13.7831 -12055.2 398.641 420.16 385.009 -13314.6 GPRESSURE: 3484000 680.198 -14.2126 131.635 154.983 341.844 159.195 172.504 209.797 -1106.66 PRESSAVG: 3484000 642.041 -5.93215 116.424 -5.93215 272.065 287.997 119.947 260.187 -987.149 GPRESSAVG: 3484000 636.467 -20.3024 106.574 -2.32704 269.864 292.956 115.273 247.29 -980.109 TIMING: 3484000 CPU: 51063.4, 0.0230005/step Wall: 51063.4, 0.0230005/step, 24.1186 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3484000 6339.9667 12178.6887 4927.1173 255.8680 -113709.3575 1389.6713 0.6235 0.0000 35005.5717 -53611.8503 306.6970 -88617.4220 -53434.4126 307.6900 -12240.2780 -28.2054 454687.5652 -24.3477 -24.5926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3484000 WRITING COORDINATES TO DCD FILE AT STEP 3484000 WRITING COORDINATES TO RESTART FILE AT STEP 3484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3484000 FINISHED WRITING RESTART VELOCITIES SMD 3484100 -13.9267 -2.14303 -29.0629 0 0 -138.997 PRESSURE: 3484100 -11559.2 337.606 496.503 337.606 -11861.5 222.758 498.405 204.814 -12812.8 GPRESSURE: 3484100 683.398 202.354 383.501 212.281 614.148 275.175 438.51 330.309 -639.094 PRESSAVG: 3484100 607.211 17.2247 149.639 17.2247 295.869 111.916 150.949 96.7398 -896.762 GPRESSAVG: 3484100 603.067 23.6844 152.129 23.3559 296.219 113.589 140.986 100.821 -897.22 ENERGY: 3484100 6395.2918 12148.4633 4975.2995 243.0971 -113667.9765 1187.7699 1.1662 0.0000 35089.8004 -53627.0884 307.4350 -88716.8888 -53444.0187 306.9914 -12077.8536 219.4839 454169.9380 2.1061 0.6888 SMD 3484200 -14.0197 -2.01 -29.3498 0 0 -39.6751 PRESSURE: 3484200 -11541.4 233.965 415.739 233.965 -11835.4 65.8263 419.465 26.0259 -13294.6 GPRESSURE: 3484200 526.518 42.3641 265.589 -15.3678 244.762 111.502 191.115 -43.5014 -1352.92 PRESSAVG: 3484200 501.69 90.5996 208.257 90.5996 434.45 83.7725 211.116 57.7061 -940.994 GPRESSAVG: 3484200 500.086 96.6325 202.866 80.4324 437.362 87.222 215.458 59.7822 -942.755 ENERGY: 3484200 6425.1661 12287.7619 5024.7138 257.7286 -113416.0245 892.9110 0.9770 0.0000 34948.4318 -53578.3343 306.1964 -88526.7661 -53396.2450 307.2070 -12223.8112 -193.8791 454291.5806 -1.6181 -1.7690 SMD 3484300 -13.6214 -2.32555 -29.576 0 -0 38.5512 PRESSURE: 3484300 -11641.8 7.23462 3.53808 7.23462 -11538.2 109.114 -1.057 95.9255 -13004.8 GPRESSURE: 3484300 697.004 -110.235 -50.0761 -45.6914 485.153 90.8643 -21.4283 -112.922 -1154.89 PRESSAVG: 3484300 546.445 139.841 79.5534 139.841 456.523 62.4123 72.3186 46.6165 -982.218 GPRESSAVG: 3484300 553.732 138.125 85.5267 141.677 453.023 54.1922 76.5832 39.1926 -976.468 ENERGY: 3484300 6448.1046 12223.3866 4972.2362 236.4162 -113772.4528 1245.4540 0.4982 0.0000 35049.6858 -53596.6711 307.0835 -88646.3569 -53411.3248 307.1091 -12061.6027 9.0901 454170.0036 6.9166 10.0957 SMD 3484400 -13.9989 -1.96934 -29.3647 0 0 -35.2016 PRESSURE: 3484400 -12129.4 182.905 282.831 182.905 -12389.9 100.693 300.855 51.5307 -13002.1 GPRESSURE: 3484400 250.86 359.786 122.818 196.706 -14.2273 126.091 260.562 95.8482 -1174.5 PRESSAVG: 3484400 567.584 189.13 183.516 189.13 406.768 20.9886 184.846 2.29749 -942.492 GPRESSAVG: 3484400 569.591 192.432 180.943 191.177 405.422 26.516 169.488 -3.18116 -949.028 ENERGY: 3484400 6446.5155 12141.7720 5041.2800 262.2113 -113721.8477 1214.2956 0.7206 0.0000 35018.8890 -53596.1636 306.8137 -88615.0527 -53409.4489 308.1515 -12507.1106 -312.6224 454568.2288 10.6198 8.6614 SMD 3484500 -14.1991 -2.22536 -29.2292 0 0 -82.6038 PRESSURE: 3484500 -11388.7 276.575 345.542 276.575 -11654.7 -17.5872 342.199 -22.8349 -12799 GPRESSURE: 3484500 883.239 147.877 183.955 175.975 675.976 270.024 188.415 189.51 -768.286 PRESSAVG: 3484500 604.241 107.955 217.839 107.955 359.141 69.7288 226.221 42.7949 -1001.29 GPRESSAVG: 3484500 600.105 98.4299 218.294 111.921 362.751 58.9027 236.768 58.6539 -1003.68 ENERGY: 3484500 6359.6912 12142.6325 4999.7644 267.4987 -113501.2076 1244.8367 0.2462 0.0000 34973.3012 -53513.2368 306.4143 -88486.5379 -53320.5348 307.2719 -11947.4900 263.6428 454972.5636 -12.6350 -13.6088 SMD 3484600 -14.1643 -2.40152 -29.3634 0 0 -36.3203 PRESSURE: 3484600 -11275.8 226.222 296.275 226.222 -11355 113.467 295.613 107.347 -12805.6 GPRESSURE: 3484600 1131.96 278.718 220.141 116.051 677.88 195.845 218.694 97.0645 -531.478 PRESSAVG: 3484600 547.926 212.435 141.469 212.435 381.295 40.2106 139.099 33.0477 -910.612 GPRESSAVG: 3484600 551.824 215.289 136.428 206.633 383.378 49.7504 142.407 26.9661 -908.702 ENERGY: 3484600 6299.4542 12153.7382 5029.2848 249.7951 -113664.7174 1431.9089 0.4883 0.0000 34983.6503 -53516.3977 306.5050 -88500.0479 -53332.0851 307.5669 -11812.1149 426.1223 454265.0066 6.2032 8.8334 SMD 3484700 -14.0521 -2.0458 -29.4394 0 0 -10.2808 PRESSURE: 3484700 -11709.5 209.461 144.439 209.461 -11836.9 109.809 164.015 79.9213 -13273.2 GPRESSURE: 3484700 726.466 272.272 -8.18386 178.11 276.099 135.631 83.9267 53.14 -1272.82 PRESSAVG: 3484700 645.467 174.319 117.459 174.319 341.187 45.3113 121.872 33.3967 -1032.86 GPRESSAVG: 3484700 650.154 176.196 118.492 187.815 341.51 41.004 118.322 33.0689 -1040.54 ENERGY: 3484700 6300.5678 12212.2268 5064.4148 240.7410 -113436.7476 1108.2827 1.2453 0.0000 35011.8891 -53497.3801 306.7524 -88509.2692 -53308.8532 307.1289 -12273.1835 -90.0834 455165.3723 -15.4013 -16.2909 SMD 3484800 -13.7827 -2.2041 -29.52 0 -0 17.3849 PRESSURE: 3484800 -11450.8 459.894 489.043 459.894 -11660 236.51 485.276 231.73 -13082.4 GPRESSURE: 3484800 754.309 369.951 483.728 326.793 594.654 137.175 254.358 165.092 -749.855 PRESSAVG: 3484800 697.651 193.262 225.557 193.262 417.398 -4.30434 231.401 -14.0412 -1071.62 GPRESSAVG: 3484800 692.584 194.313 226.648 180.172 416.782 -3.68793 228.277 -18.7472 -1065.95 ENERGY: 3484800 6293.6804 12195.5804 5058.8065 232.9524 -113666.1579 1371.2622 1.5982 0.0000 34942.7660 -53569.5117 306.1468 -88512.2778 -53384.0805 307.4566 -12064.3972 199.7026 455386.6972 14.4770 14.4706 SMD 3484900 -13.9593 -2.21145 -29.4709 0 0 -0.0486099 PRESSURE: 3484900 -11666.2 299.545 70.991 299.545 -11957.2 72.7376 65.5338 69.5917 -13315.7 GPRESSURE: 3484900 734.132 127.038 140.166 105.8 214.966 89.8371 1.15273 115.329 -964.563 PRESSAVG: 3484900 696.007 149.669 84.5048 149.669 440.895 41.2071 78.8633 36.7834 -1181.69 GPRESSAVG: 3484900 698.503 142.54 89.9837 146.616 437.831 39.4335 76.8736 38.2955 -1184.77 ENERGY: 3484900 6329.1098 12155.5705 4983.8300 263.5219 -113561.4460 1360.4371 0.6012 0.0000 34955.0515 -53513.3240 306.2544 -88468.3755 -53326.9374 306.8343 -12313.0625 -5.1552 456721.8120 -14.9282 -16.1469 SMD 3485000 -13.8927 -2.08374 -29.3795 0 0 -32.1285 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3485000 -11434.1 -158.434 -55.1142 -158.434 -11388.4 -158.02 -48.8514 -168.891 -12989.2 GPRESSURE: 3485000 821.723 -116.484 -32.2565 -100.122 740.721 -171.748 74.026 -286.071 -936.785 PRESSAVG: 3485000 697.837 3.48258 109.232 3.48258 413.621 -142.635 111.602 -156.066 -1047.82 GPRESSAVG: 3485000 692.748 5.93087 109.775 16.1129 408.285 -142.8 116.295 -146.038 -1043.54 TIMING: 3485000 CPU: 51086.4, 0.023065/step Wall: 51086.4, 0.023065/step, 24.1798 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3485000 6357.4747 12258.6944 4999.6686 248.0380 -113503.1200 1222.4499 0.2097 0.0000 34852.2016 -53564.3832 305.3533 -88416.5848 -53383.3270 307.0518 -11937.2241 208.5531 456196.9380 21.2113 19.1645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3485000 WRITING COORDINATES TO DCD FILE AT STEP 3485000 WRITING COORDINATES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART VELOCITIES SMD 3485100 -13.8998 -2.21201 -29.8066 0 -0 115.893 PRESSURE: 3485100 -11559.3 182.067 -259.754 182.067 -12130.4 -234.367 -268.412 -231.996 -13686.7 GPRESSURE: 3485100 711.173 -32.6961 -173.78 -79.3305 39.5458 -61.5386 -129.796 -111.892 -1575.58 PRESSAVG: 3485100 671.408 119.902 71.0809 119.902 385.434 -72.7042 69.9544 -73.7805 -1025.52 GPRESSAVG: 3485100 665.64 119.658 67.2887 116.571 392.35 -68.4416 66.487 -84.0291 -1026.94 ENERGY: 3485100 6393.6916 12163.3954 4963.7870 237.7237 -113605.4887 1220.7208 0.3484 0.0000 35085.6705 -53540.1514 307.3988 -88625.8219 -53357.7895 307.3447 -12458.7839 -274.9533 455716.6918 10.4416 10.3508 SMD 3485200 -13.5912 -2.19565 -29.7953 0 -0 111.611 PRESSURE: 3485200 -11049.3 506.621 -134.667 506.621 -11275.2 -425.186 -139.974 -437.234 -12488.9 GPRESSURE: 3485200 1222.49 261.121 33.4718 214.89 751.056 -216.936 102.941 -174.922 -300.904 PRESSAVG: 3485200 533.966 110.674 5.90469 110.674 460.35 -24.8098 9.88881 -53.5882 -1034.26 GPRESSAVG: 3485200 536.722 109.093 6.44515 98.5654 452.351 -24.3856 -4.92183 -51.7803 -1023.64 ENERGY: 3485200 6293.7418 12213.7255 5026.0485 249.4134 -113747.7286 1368.4072 0.6596 0.0000 35024.5058 -53571.2268 306.8629 -88595.7326 -53387.5276 307.6518 -11604.4722 557.5465 455556.0178 -13.3139 -11.5214 SMD 3485300 -13.4573 -2.6182 -29.5784 0 -0 35.9202 PRESSURE: 3485300 -11751.9 846.438 -24.1781 846.438 -11426.3 -29.4609 -21.0369 -48.4757 -13045.5 GPRESSURE: 3485300 572.692 479.727 -123.241 500.114 508.39 13.0488 73.3134 70.0294 -968.423 PRESSAVG: 3485300 549.591 110.526 14.1664 110.526 404.386 27.9133 14.1194 9.09024 -1041.75 GPRESSAVG: 3485300 558.397 119.615 13.3653 108.08 406.97 24.2046 25.1584 2.05231 -1046.87 ENERGY: 3485300 6357.5605 12337.9394 4986.9003 261.6625 -113733.1751 1314.6778 0.9449 0.0000 34956.3548 -53517.1348 306.2658 -88473.4896 -53336.6580 307.5685 -12074.5781 37.5528 455127.9693 -29.2584 -27.1665 SMD 3485400 -14.0558 -3.44163 -29.6355 0 -0 55.4177 PRESSURE: 3485400 -11756.7 100.718 -304.898 100.718 -11332.5 -16.6643 -297.755 -32.8475 -12655.8 GPRESSURE: 3485400 620.41 -79.2928 -229.792 -7.92421 474.717 -79.5667 -321.071 -21.8035 -912.773 PRESSAVG: 3485400 583.595 33.1278 31.1179 33.1278 517.677 -38.2311 38.0794 -56.1353 -1089.8 GPRESSAVG: 3485400 584.67 31.4229 36.4649 41.5545 525.163 -32.7846 42.114 -47.7466 -1090.22 ENERGY: 3485400 6308.9171 12210.0123 4993.7756 262.3059 -113661.2635 1223.1599 1.1182 0.0000 35107.8190 -53554.1555 307.5929 -88661.9745 -53363.7518 308.0332 -11915.0252 60.7847 455649.7604 3.8230 6.5372 SMD 3485500 -13.8086 -2.86388 -29.5872 0 -0 38.2672 PRESSURE: 3485500 -11977.4 209.162 -78.5126 209.162 -11652.1 -57.9998 -67.8127 -62.184 -13047.4 GPRESSURE: 3485500 592.46 115.985 61.5194 59.8099 565.333 -260.161 146.845 23.2493 -847.696 PRESSAVG: 3485500 477.257 159.074 -72.1687 159.074 554.289 29.3165 -61.6881 19.8413 -1031.24 GPRESSAVG: 3485500 481.463 153.104 -79.3166 159.542 553.054 24.1693 -58.444 16.7062 -1032.28 ENERGY: 3485500 6427.1477 12146.8583 4984.1874 240.4943 -113407.0351 1078.0263 0.7683 0.0000 35045.8716 -53483.6813 307.0501 -88529.5529 -53303.5338 307.2388 -12225.6246 103.3661 455462.4232 0.1007 0.7457 SMD 3485600 -13.8221 -1.97052 -29.8801 0 -0 139.672 PRESSURE: 3485600 -12499.5 154.674 -427.282 154.674 -12429 119.544 -386.416 46.064 -14184.9 GPRESSURE: 3485600 -97.6261 207.469 -57.5131 208.91 -169.342 -168.342 89.8467 -6.96831 -1744.69 PRESSAVG: 3485600 444.698 109.161 -142.791 109.161 514.458 -50.8234 -120.118 -80.6173 -955.255 GPRESSAVG: 3485600 433.93 110.85 -128.713 125.353 507.476 -47.3898 -125.091 -84.1132 -942.78 ENERGY: 3485600 6435.6159 12228.0991 4963.8306 243.2166 -113296.2098 965.3125 0.8382 0.0000 35077.1332 -53382.1637 307.3240 -88459.2969 -53206.2752 307.6727 -13037.7873 -670.5534 457037.6228 1.3002 -0.4581 SMD 3485700 -13.8441 -2.79524 -29.4034 0 0 -26.2596 PRESSURE: 3485700 -11614.2 -109.955 -78.9411 -109.955 -11583.5 -50.9459 -65.9255 -58.8374 -13135.7 GPRESSURE: 3485700 667.059 -120.755 172.356 -94.8892 568.472 -99.6806 169.38 -260.434 -866.527 PRESSAVG: 3485700 625.503 172.137 36.5613 172.137 443.9 0.0960369 48.546 -15.7729 -1023.23 GPRESSAVG: 3485700 617.141 176.825 25.2888 158.941 450.964 0.729442 57.2207 -13.6466 -1038.66 ENERGY: 3485700 6313.3037 12182.7981 4952.2382 260.6927 -113328.0872 1135.4257 0.9405 0.0000 35097.4527 -53385.2355 307.5021 -88482.6882 -53194.9856 308.6521 -12111.1312 123.0014 456882.0495 15.3916 9.8152 SMD 3485800 -13.7627 -2.76467 -29.1033 0 0 -130.868 PRESSURE: 3485800 -11677.8 -94.421 -125.239 -94.421 -11590.4 246.781 -105.807 249.555 -13087.1 GPRESSURE: 3485800 552.086 -38.8885 -7.40968 -35.8985 514.511 91.0359 34.8061 110.795 -747.849 PRESSAVG: 3485800 574.093 121.898 26.144 121.898 379.744 -84.3164 42.2781 -85.4101 -1068.61 GPRESSAVG: 3485800 576.901 116.08 30.962 122.721 374.596 -87.9519 42.1987 -73.3833 -1067.48 ENERGY: 3485800 6409.5482 12216.6539 4989.5736 241.3756 -113842.8647 1469.9660 2.0291 0.0000 35176.2404 -53337.4779 308.1923 -88513.7183 -53157.9342 308.3215 -12118.4457 106.2493 456732.9490 -38.2562 -38.6598 SMD 3485900 -13.7987 -2.56402 -29.5726 0 -0 31.8363 PRESSURE: 3485900 -12240.3 -92.1903 -59.628 -92.1903 -11471.7 -119.902 -41.865 -110.399 -13150.7 GPRESSURE: 3485900 317.406 316.645 22.2221 176.847 515.119 -104.045 57.5896 -285.395 -1009.33 PRESSAVG: 3485900 621.539 101.104 -26.5773 101.104 528.389 -35.2868 -6.38024 -32.1965 -1127.61 GPRESSAVG: 3485900 629.545 100.167 -26.8032 97.2956 529.649 -36.5964 -26.766 -34.9375 -1126.98 ENERGY: 3485900 6412.7262 12178.5212 4943.3494 236.3859 -113710.5619 1293.5747 1.7727 0.0000 35304.3954 -53339.8363 309.3152 -88644.2317 -53155.4644 308.3522 -12287.5603 -58.9337 455824.2508 7.4400 10.7364 SMD 3486000 -13.9119 -2.19759 -29.7392 0 -0 89.3426 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3486000 -11821.8 -386.131 -232.604 -386.131 -10868.2 -293.715 -207.37 -297.701 -13215 GPRESSURE: 3486000 823.076 78.8442 -120.678 -170.944 716 14.6684 -71.7398 -184.034 -1149.18 PRESSAVG: 3486000 584.508 54.5771 -30.7189 54.5771 541.556 -10.7497 -4.71458 -21.7656 -1170.14 GPRESSAVG: 3486000 578.296 72.4361 -30.3601 51.1901 537.958 -13.3521 12.5645 -15.2213 -1171.59 TIMING: 3486000 CPU: 51109.5, 0.0230663/step Wall: 51109.5, 0.0230663/step, 24.1748 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3486000 6340.9333 12295.4739 4997.1943 238.4161 -113691.2353 1336.0935 2.0042 0.0000 35099.6965 -53381.4235 307.5217 -88481.1200 -53192.7172 308.6898 -11968.3303 129.9648 454614.4681 -14.6926 -18.4462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3486000 WRITING COORDINATES TO DCD FILE AT STEP 3486000 WRITING COORDINATES TO RESTART FILE AT STEP 3486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3486000 FINISHED WRITING RESTART VELOCITIES SMD 3486100 -13.9091 -2.426 -29.4211 0 0 -21.5163 PRESSURE: 3486100 -11798.7 359.494 132.988 359.494 -11731.8 21.4594 147.646 31.2457 -13226.8 GPRESSURE: 3486100 579.91 250.017 122.215 178.749 414.94 53.4418 -37.6179 -5.50837 -1041.31 PRESSAVG: 3486100 613.827 121.506 69.3579 121.506 512.568 -7.58545 85.2622 3.34272 -1145.28 GPRESSAVG: 3486100 616.041 109.559 70.3119 113.329 514.989 -0.958537 75.3192 3.26656 -1139.54 ENERGY: 3486100 6360.4864 12151.3350 4957.7661 241.9445 -113577.2277 1322.5955 1.3295 0.0000 35302.4319 -53239.3387 309.2980 -88541.7706 -53057.2990 309.4793 -12252.4218 -15.4859 454559.2862 -6.2947 -2.8374 SMD 3486200 -13.8013 -2.86369 -29.4173 0 0 -23.1731 PRESSURE: 3486200 -11821.9 95.3283 -311.809 95.3283 -12048.7 -117.597 -302.356 -111.852 -13017.8 GPRESSURE: 3486200 276.937 -7.18207 -172.351 61.2088 83.7416 -50.5104 -240.36 -77.2248 -1190.32 PRESSAVG: 3486200 673.138 64.3764 -89.8746 64.3764 485.487 -36.6265 -76.9031 -29.6515 -1031.54 GPRESSAVG: 3486200 668.678 55.9947 -83.5437 73.4603 498.105 -33.2599 -74.5094 -33.0944 -1036.06 ENERGY: 3486200 6352.9993 12356.1427 5023.3439 230.1037 -113373.5386 1043.6538 1.9991 0.0000 35100.4167 -53264.8794 307.5280 -88365.2961 -53085.6664 308.7213 -12296.1132 -276.5479 454994.6854 42.3628 43.5735 SMD 3486300 -13.5221 -2.86862 -29.4353 0 0 -17.2607 PRESSURE: 3486300 -11120.5 -98.9685 -320.726 -98.9685 -11361.3 -236.204 -304.874 -239.839 -12966.6 GPRESSURE: 3486300 1336.81 17.5222 -56.7373 105.618 1076.22 -310.382 -85.7133 -162.773 -657.462 PRESSAVG: 3486300 669.447 -30.8745 -67.4335 -30.8745 486.999 42.1456 -53.9198 44.142 -1157.68 GPRESSAVG: 3486300 676.748 -21.2199 -75.7054 -18.3668 478.216 40.9491 -45.8483 38.739 -1156.24 ENERGY: 3486300 6401.4243 12248.4362 4978.7982 253.5454 -113896.8827 1576.0007 2.0228 0.0000 35188.5085 -53248.1466 308.2998 -88436.6551 -53061.9721 308.9806 -11816.1634 585.1870 454064.0892 -0.4109 -0.4257 SMD 3486400 -13.4039 -2.80717 -29.35 0 0 -47.2543 PRESSURE: 3486400 -11315.3 171.823 -56.4703 171.823 -11452.9 -60.4789 -43.2251 -53.5025 -13029 GPRESSURE: 3486400 1251.89 169.427 80.3758 217.607 922.184 -74.3822 40.6726 -179.421 -827.234 PRESSAVG: 3486400 766.474 -40.076 -16.5018 -40.076 478.401 -55.6392 -0.28292 -52.1776 -1055.33 GPRESSAVG: 3486400 758.052 -40.0465 -9.29833 -54.2984 476.684 -65.398 -4.76563 -45.64 -1053.04 ENERGY: 3486400 6433.8878 12269.8456 4983.9354 233.1084 -113262.9197 1100.3412 1.6976 0.0000 35058.8201 -53181.2835 307.1636 -88240.1036 -52995.2890 308.3866 -11932.4166 448.9475 454964.9465 63.1821 60.5638 SMD 3486500 -13.4552 -2.71404 -29.4991 0 -0 4.18713 PRESSURE: 3486500 -12019.7 -112.281 -122.105 -112.281 -12060.7 -297.817 -112.692 -289.268 -13288.3 GPRESSURE: 3486500 381.547 -54.3917 83.8368 -89.2413 200.094 -106.573 76.5936 -120.24 -1377 PRESSAVG: 3486500 587.58 -18.4852 -72.9388 -18.4852 561.159 -51.7337 -63.3926 -46.2103 -1110.46 GPRESSAVG: 3486500 592.456 -6.60604 -74.271 -14.1992 559.404 -44.0398 -66.004 -56.6621 -1114.72 ENERGY: 3486500 6405.2479 12246.9806 4977.6751 232.3061 -113115.8437 876.9302 1.2271 0.0000 35113.6520 -53261.8246 307.6440 -88375.4766 -53072.2904 308.1081 -12456.2445 -265.1187 454975.4556 12.7610 12.3809 SMD 3486600 -13.9279 -2.32576 -29.591 0 -0 35.7912 PRESSURE: 3486600 -11974.3 28.4008 -285.303 28.4008 -11430.3 -632.074 -280.539 -622.922 -13375.7 GPRESSURE: 3486600 316.687 34.2583 97.771 -52.39 783.899 -285.958 36.6714 -369.984 -1028.9 PRESSAVG: 3486600 539.213 -77.3706 48.1117 -77.3706 558.969 -173.379 56.1381 -161.651 -1083.24 GPRESSAVG: 3486600 536.635 -82.6915 48.3572 -80.7305 561.662 -172.023 56.6877 -156.274 -1080.55 ENERGY: 3486600 6453.6672 12167.2256 4957.4711 238.9983 -113359.3806 1109.3764 0.3122 0.0000 35220.1599 -53212.1699 308.5771 -88432.3298 -53029.0727 308.3636 -12260.1152 23.8962 455253.8957 4.9796 5.9158 SMD 3486700 -13.8633 -2.1033 -30.2148 0 -0 252.13 PRESSURE: 3486700 -11823.7 -176.681 -277.921 -176.681 -11850.2 -160.653 -267.67 -157.866 -13769.1 GPRESSURE: 3486700 430.439 -123.329 -182.88 -128.051 451.169 88.5649 98.3958 -64.5185 -1381.96 PRESSAVG: 3486700 558.36 -63.7549 -6.35486 -63.7549 519.549 -58.4248 -2.38226 -50.2781 -1207.89 GPRESSAVG: 3486700 561.99 -67.1841 -8.6666 -59.3913 515.241 -59.832 1.76228 -41.6603 -1212.47 ENERGY: 3486700 6472.8613 12151.0986 4976.5534 257.8184 -113415.9302 1087.3228 1.4336 0.0000 35196.6575 -53272.1845 308.3712 -88468.8420 -53081.1970 308.1254 -12480.9912 -166.7858 455451.8064 -43.3254 -45.0800 SMD 3486800 -13.9352 -2.03891 -29.9551 0 -0 161.571 PRESSURE: 3486800 -11921.1 -99.9362 111.06 -99.9362 -11718.3 -38.0808 139.881 -74.6161 -13552 GPRESSURE: 3486800 310.146 -184.182 262.272 -103.264 454.911 169.161 225.109 -43.205 -1414.18 PRESSAVG: 3486800 657.472 -42.8385 -47.8918 -42.8385 469.006 -41.834 -38.2391 -37.4067 -1034.63 GPRESSAVG: 3486800 658.367 -37.9624 -50.9825 -41.0029 468.5 -44.7666 -40.8638 -50.2971 -1033.57 ENERGY: 3486800 6427.3029 12275.9611 5009.5217 233.8309 -113255.1242 1000.0950 1.4834 0.0000 35075.6041 -53231.3251 307.3106 -88306.9292 -53043.3027 308.6886 -12397.1294 -216.3750 455769.6507 30.6171 31.0977 SMD 3486900 -13.8797 -2.28661 -29.9583 0 -0 162.337 PRESSURE: 3486900 -11634 -93.3983 -233.329 -93.3983 -11983.3 -392.497 -225.817 -386.924 -13075.4 GPRESSURE: 3486900 497.275 -43.8605 138.376 138.857 383.33 -146.014 82.8029 -129.761 -909.453 PRESSAVG: 3486900 646.974 -64.6747 -71.2766 -64.6747 425.825 18.4412 -61.3641 16.8823 -1033.92 GPRESSAVG: 3486900 643.349 -70.939 -67.8527 -58.5691 431.235 18.1049 -63.3334 19.0452 -1034.11 ENERGY: 3486900 6465.7035 12161.1647 5015.2419 237.7644 -113530.5324 1174.0802 0.7694 0.0000 35243.0124 -53232.7959 308.7774 -88475.8083 -53043.1910 308.8567 -12230.8967 -9.6159 455299.3148 12.9592 13.4918 SMD 3487000 -13.4984 -2.33512 -29.9961 0 -0 175.12 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3487000 -12110.5 -219.521 -159.187 -219.521 -11709.7 33.6615 -157.469 30.6487 -13088 GPRESSURE: 3487000 468.925 -227.682 42.7326 27.1223 355.203 39.2914 -42.3196 24.8134 -1060.68 PRESSAVG: 3487000 565.037 -50.5791 -26.4237 -50.5791 542.38 -34.1034 -21.5517 -32.5309 -1080.55 GPRESSAVG: 3487000 561.091 -59.7883 -25.4855 -46.7694 546.121 -34.3489 -25.6238 -40.3106 -1078.46 TIMING: 3487000 CPU: 51132.5, 0.0229872/step Wall: 51132.5, 0.0229872/step, 24.0855 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3487000 6513.0416 12219.4444 4946.5422 239.6123 -113444.6949 1193.6935 0.3538 0.0000 35145.7836 -53186.2235 307.9255 -88332.0072 -53003.1165 309.3454 -12302.7336 -78.8523 455890.5206 8.9564 9.5853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3487000 WRITING COORDINATES TO DCD FILE AT STEP 3487000 WRITING COORDINATES TO RESTART FILE AT STEP 3487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3487000 FINISHED WRITING RESTART VELOCITIES SMD 3487100 -14.0626 -2.15009 -29.7308 0 -0 82.6055 PRESSURE: 3487100 -11959.4 294.441 27.2303 294.441 -11045.6 -89.8862 45.2445 -126.977 -13071.2 GPRESSURE: 3487100 651.749 193.712 -254.515 319.363 860.17 -121.282 -2.2043 -21.383 -680.214 PRESSAVG: 3487100 406.434 63.6905 29.5944 63.6905 595.318 -40.3556 36.0384 -56.4163 -938.385 GPRESSAVG: 3487100 411.503 72.3972 19.1802 56.27 581.693 -42.3303 47.933 -53.4415 -945.37 ENERGY: 3487100 6344.8275 12221.6002 5010.4327 251.7084 -113424.2898 1353.0431 0.5127 0.0000 35109.2089 -53132.9563 307.6051 -88242.1652 -52945.3872 308.1953 -12025.4036 277.2353 455221.0799 21.1222 15.9420 SMD 3487200 -14.309 -2.43887 -29.3067 0 0 -65.065 PRESSURE: 3487200 -11204.5 -95.3361 420.066 -95.3361 -11244.2 -28.4245 422.133 -38.0554 -12502.7 GPRESSURE: 3487200 866.32 113.179 351.017 94.5126 575.586 93.3784 197.898 186.908 -395.69 PRESSAVG: 3487200 585.638 -7.49146 75.0486 -7.49146 425.635 -19.5222 79.9445 -30.3043 -1059.08 GPRESSAVG: 3487200 583.623 -5.77806 75.7675 -14.3064 434.885 -18.2226 79.8106 -24.0891 -1055.72 ENERGY: 3487200 6320.5547 12236.4605 4928.1936 225.6300 -113384.9080 1338.3709 0.7370 0.0000 35141.4627 -53193.4987 307.8876 -88334.9614 -53009.1967 308.3151 -11650.4803 348.7387 454208.3739 -15.9370 -12.4039 LDB: ============= START OF LOAD BALANCING ============== 51144.7 LDB: ============== END OF LOAD BALANCING =============== 51144.7 SMD 3487300 -14.3101 -2.94826 -29.3146 0 0 -62.6773 PRESSURE: 3487300 -11434.3 47.1121 209.441 47.1121 -10673.6 -114.738 209.48 -125.881 -12933.5 GPRESSURE: 3487300 609.586 -20.6493 55.5606 -2.38412 1037.67 -67.996 90.9016 -119.619 -927.964 PRESSAVG: 3487300 689.111 56.8456 110.892 56.8456 503.854 36.581 110.256 23.8751 -1117.66 GPRESSAVG: 3487300 683.932 53.2077 113.541 67.4539 501.448 38.8468 97.191 17.3517 -1106.87 ENERGY: 3487300 6353.1855 12191.1282 5014.7918 233.9965 -113549.7912 1277.0367 0.3929 0.0000 35277.7559 -53201.5037 309.0818 -88479.2596 -53007.4989 309.4579 -11680.4931 239.7658 453910.1260 25.1005 26.1701 LDB: ============= START OF LOAD BALANCING ============== 51147 LDB: TIME 51147 LOAD: AVG 1.51437 MAX 1.55971 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23004 LDB: TIME 51147 LOAD: AVG 1.51437 MAX 1.55971 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23004 LDB: ============== END OF LOAD BALANCING =============== 51147 SMD 3487400 -14.0339 -2.80823 -29.406 0 0 -31.2701 PRESSURE: 3487400 -12055.7 -468.912 -294.043 -468.912 -12417 15.6333 -296.898 4.09352 -13423.7 GPRESSURE: 3487400 229.379 -232.673 -215.559 -99.986 69.521 -102.291 -224.48 -91.8903 -1343.91 PRESSAVG: 3487400 645.274 41.1556 131.927 41.1556 596.092 -103.411 128.754 -113.263 -1184.94 GPRESSAVG: 3487400 660.459 34.5745 135.801 42.2427 599.485 -104.519 149.695 -112.036 -1189.2 ENERGY: 3487400 6538.7219 12146.6011 4948.2182 260.1306 -113347.8189 1066.7295 1.3451 0.0000 35188.7509 -53197.3217 308.3020 -88386.0726 -53009.7722 308.4909 -12632.1369 -348.3379 454947.1905 18.8087 23.5798 SMD 3487500 -14.2546 -3.29946 -29.381 0 0 -40.2872 PRESSURE: 3487500 -11437.3 -174.794 -220.354 -174.794 -11392.8 154.421 -218.021 140.851 -13014.7 GPRESSURE: 3487500 824.13 -55.4974 -136.811 -95.3599 741.426 -9.22135 -34.5063 -44.1625 -1014.29 PRESSAVG: 3487500 747.215 -30.8667 77.8638 -30.8667 402.277 -2.16282 77.8705 -14.0957 -1173.86 GPRESSAVG: 3487500 746.929 -23.3234 82.4221 -29.7705 402.794 -13.8646 60.7549 -4.88067 -1171.88 ENERGY: 3487500 6400.9990 12235.4963 4978.6044 245.8638 -113585.3454 1277.2820 1.4618 0.0000 35247.7922 -53197.8460 308.8192 -88445.6382 -53006.3395 308.2418 -11948.2831 183.7538 454819.2426 -8.1210 -7.3863 SMD 3487600 -14.3188 -2.96684 -29.3521 0 0 -50.676 PRESSURE: 3487600 -11940.7 244.487 501.862 244.487 -11660.2 394.956 505.686 368.583 -13796.6 GPRESSURE: 3487600 353.958 -102.947 209.875 66.2276 469.707 169.978 218.597 78.1052 -1661.36 PRESSAVG: 3487600 706.13 126.195 33.3689 126.195 537.372 63.5082 36.4659 42.7678 -1153.06 GPRESSAVG: 3487600 707.247 134.632 22.4475 117.329 526.942 85.519 41.1596 31.6845 -1154.54 ENERGY: 3487600 6426.7098 12241.4147 5028.5877 246.0762 -113354.3341 1082.1290 1.6514 0.0000 35174.4565 -53153.3088 308.1767 -88327.7653 -52966.4312 309.7270 -12465.7935 -279.2318 455648.1376 30.1460 26.5501 SMD 3487700 -14.5152 -2.61948 -29.7567 0 -0 89.5365 PRESSURE: 3487700 -11520.6 111.942 324.34 111.942 -11296.6 -260.789 325.336 -289.508 -13234.4 GPRESSURE: 3487700 834.079 215.414 41.655 194.058 948.547 -97.1955 233.103 -90.4882 -949.189 PRESSAVG: 3487700 548.15 132.793 75.4472 132.793 521.131 37.6131 78.7429 10.3017 -1114.14 GPRESSAVG: 3487700 544.815 126.828 80.7549 140.632 525.899 32.2 75.5773 18.5213 -1109.95 ENERGY: 3487700 6408.2400 12285.9029 5018.1431 256.9327 -113370.9728 1142.2943 1.8646 0.0000 35112.3061 -53145.2891 307.6322 -88257.5952 -52957.9460 308.9902 -12017.2114 277.8122 455072.1169 -14.9526 -13.0780 SMD 3487800 -14.6419 -2.60321 -29.7805 0 -0 97.4396 PRESSURE: 3487800 -11623 -504.212 309.577 -504.212 -12000.8 -328.992 312.607 -359.449 -13462.9 GPRESSURE: 3487800 664.117 -215.887 381.499 -271.149 236.762 -193.929 256.77 -4.72572 -1458.34 PRESSAVG: 3487800 761.463 53.3113 153.917 53.3113 323.355 -39.5043 156.467 -68.9693 -1103.35 GPRESSAVG: 3487800 756.18 56.6704 150.47 49.5437 323.9 -48.1264 163.326 -61.8342 -1104.45 ENERGY: 3487800 6435.8982 12308.5065 5030.2990 244.5224 -113406.2143 1115.0118 1.8037 0.0000 35161.3662 -53108.8065 308.0620 -88270.1727 -52922.3002 308.4275 -12362.2030 -185.8220 454697.4799 -6.1768 -8.1242 SMD 3487900 -14.7715 -2.83068 -29.8992 0 -0 138.339 PRESSURE: 3487900 -11676.7 -129.43 320.259 -129.43 -12397.3 7.51217 318.399 -16.4423 -13388.6 GPRESSURE: 3487900 576.332 -11.5013 295.285 -214.805 45.0679 68.4749 281.779 233.39 -1243.59 PRESSAVG: 3487900 723.404 43.7236 279.81 43.7236 419.827 -59.3444 279.463 -88.3835 -1116.94 GPRESSAVG: 3487900 727.601 38.0161 278.01 48.0651 416.77 -55.0347 282.948 -86.5597 -1127.22 ENERGY: 3487900 6468.5776 12299.8658 5016.8091 273.0897 -113436.4567 1150.6240 1.5794 0.0000 35082.5677 -53143.3433 307.3716 -88225.9110 -52963.4188 308.7876 -12487.5422 -207.3968 455308.5860 8.7623 5.7183 SMD 3488000 -14.5683 -2.52985 -29.9993 0 -0 172.773 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3488000 -11890.4 417.853 301.499 417.853 -12570.5 -216.777 312.001 -261.423 -13012.7 GPRESSURE: 3488000 732.12 301.302 79.1449 240.088 48.3406 -127.936 238.771 -113.135 -842.554 PRESSAVG: 3488000 744.824 86.6173 197.724 86.6173 288.331 -28.6143 193.983 -56.9107 -986.366 GPRESSAVG: 3488000 744.132 83.1378 193.839 85.6866 296.907 -26.5759 184.771 -67.9198 -983.865 TIMING: 3488000 CPU: 51155.4, 0.0229555/step Wall: 51155.4, 0.0229555/step, 24.0458 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3488000 6388.8519 12265.5498 5018.1892 247.8297 -113664.8865 1322.8413 2.4443 0.0000 35239.8125 -53179.3678 308.7493 -88419.1803 -52991.2111 309.5438 -12491.1894 -20.6975 454859.4092 15.5964 19.0581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3488000 WRITING COORDINATES TO DCD FILE AT STEP 3488000 WRITING COORDINATES TO RESTART FILE AT STEP 3488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3488000 FINISHED WRITING RESTART VELOCITIES SMD 3488100 -14.4275 -2.63921 -29.7946 0 -0 101.298 PRESSURE: 3488100 -11311.6 253.396 558.151 253.396 -11858.7 -23.5603 553.251 -45.4427 -12686.3 GPRESSURE: 3488100 1264.98 88.616 311.373 -51.3651 485.874 1.04623 237.238 245.418 -589.044 PRESSAVG: 3488100 628.938 225.265 241.784 225.265 380.93 150.719 250.507 112.72 -988.554 GPRESSAVG: 3488100 635.904 227.272 246.126 214.827 378.062 152.246 253.441 116.541 -985.68 ENERGY: 3488100 6399.0474 12240.3533 5044.7271 235.2960 -113927.2731 1588.1667 2.2517 0.0000 35229.0037 -53188.4271 308.6546 -88417.4308 -53011.8391 308.7444 -11952.1989 387.2698 453942.8133 7.1047 9.4288 SMD 3488200 -14.1869 -2.8817 -29.3112 0 0 -66.9762 PRESSURE: 3488200 -11297.4 380.913 524.806 380.913 -12280.4 3.8702 528.153 -18.7416 -13910.4 GPRESSURE: 3488200 793.767 264.151 18.0826 213.718 62.4706 34.8606 319.53 46.728 -1622.68 PRESSAVG: 3488200 795.802 150.502 191.798 150.502 344.221 22.2994 192.205 -1.16672 -1124.46 GPRESSAVG: 3488200 782.295 154.821 191.732 149.63 347.149 18.8948 187.164 -1.09682 -1128.37 ENERGY: 3488200 6322.8839 12265.5817 4947.4810 251.1371 -113695.9868 1214.1659 1.7068 0.0000 35537.2203 -53155.8100 311.3550 -88693.0302 -52961.9841 309.8570 -12496.0624 -255.4817 455660.0385 5.1891 0.3591 SMD 3488300 -13.6869 -3.17234 -29.1597 0 0 -119.945 PRESSURE: 3488300 -11863.6 -13.0264 380.345 -13.0264 -12007.2 249.476 383.766 217.851 -13264.5 GPRESSURE: 3488300 804.031 -83.7229 303.285 -3.02067 471.131 144.967 246.18 -103.412 -1230.23 PRESSAVG: 3488300 865.087 109.644 150.424 109.644 306.13 -34.2504 155.594 -61.097 -1078.7 GPRESSAVG: 3488300 872.59 111.479 156.368 99.7512 301.683 -30.7851 166.931 -81.273 -1076.04 ENERGY: 3488300 6434.3590 12307.2744 4975.8763 259.7310 -113737.0463 1379.0764 2.5695 0.0000 35390.5456 -52987.6141 310.0699 -88378.1597 -52803.1718 310.3558 -12378.4444 14.9778 455596.0338 30.8390 32.7444 SMD 3488400 -13.7511 -3.07167 -29.302 0 0 -70.8815 PRESSURE: 3488400 -11804.8 391.634 473.124 391.634 -12013.9 560.305 487.09 545.051 -13311.5 GPRESSURE: 3488400 323.176 14.9625 381.563 203.798 172.044 425.996 436.364 329.915 -1358.31 PRESSAVG: 3488400 754.73 22.4932 262.768 22.4932 267.071 100.789 270.312 79.0633 -1034.89 GPRESSAVG: 3488400 750.803 10.7695 257.098 38.6764 268.453 94.2434 259.357 101.705 -1038.59 ENERGY: 3488400 6402.5808 12228.9706 4984.7189 251.3273 -113236.2165 1106.4889 2.0163 0.0000 35352.2713 -52907.8424 309.7346 -88260.1136 -52717.5013 309.6791 -12376.7420 -287.6970 456985.5210 -4.3639 -6.4460 SMD 3488500 -13.839 -2.87395 -29.4538 0 0 -18.4732 PRESSURE: 3488500 -11278.4 204.63 -437.44 204.63 -11641.7 115.617 -431.318 94.8503 -13421.4 GPRESSURE: 3488500 746.062 -79.0796 -311.181 144.123 211.544 159.514 -207.403 95.0276 -1286.45 PRESSAVG: 3488500 790.39 70.3932 103.385 70.3932 467.091 64.6366 112.156 48.3837 -1155.68 GPRESSAVG: 3488500 781.513 81.4743 98.1916 57.3895 469.461 73.1271 127.307 48.9729 -1159.07 ENERGY: 3488500 6448.0647 12303.2445 4981.4490 242.9365 -113453.0875 1206.9090 1.0781 0.0000 35320.9687 -52948.4371 309.4604 -88269.4058 -52771.6235 309.8273 -12113.8135 -109.6161 455940.4202 33.9340 30.6358 SMD 3488600 -13.7144 -2.57996 -29.565 0 -0 19.8014 PRESSURE: 3488600 -11127.5 -39.9953 -125.744 -39.9953 -11845.9 -96.0419 -120.28 -117.273 -12878 GPRESSURE: 3488600 1054.03 -147.799 -91.8886 -100.783 273.741 -200.178 22.0766 -114.894 -783.748 PRESSAVG: 3488600 734.534 81.8844 79.3348 81.8844 398.977 68.4902 84.959 46.6063 -1118.57 GPRESSAVG: 3488600 744.616 66.6634 86.5156 95.4539 399.72 57.3379 73.9394 42.2015 -1109.24 ENERGY: 3488600 6429.8842 12173.0418 4943.2713 258.7903 -113390.2515 1230.0132 1.3270 0.0000 35301.2565 -53052.6673 309.2877 -88353.9237 -52864.2984 310.0086 -11950.4816 181.3406 455230.9109 4.9795 11.7001 SMD 3488700 -13.8698 -2.48001 -29.846 0 -0 117.06 PRESSURE: 3488700 -11804.1 347.455 -317.314 347.455 -11275.9 -93.0987 -313.888 -113.819 -13187.6 GPRESSURE: 3488700 494.439 233.693 -135.531 133.501 733.033 -43.8245 -45.7058 46.4453 -1177.55 PRESSAVG: 3488700 628.455 -20.0864 -34.1448 -20.0864 380.847 15.8968 -29.421 -6.24709 -1031.98 GPRESSAVG: 3488700 637.436 -8.15593 -35.4638 -17.8734 381.279 19.6544 -32.5049 -3.18897 -1035.96 ENERGY: 3488700 6474.0229 12281.9772 5031.9880 260.2223 -113604.8251 1271.7525 1.6173 0.0000 35179.6984 -53103.5466 308.2226 -88283.2450 -52915.1486 309.5309 -12089.1999 16.6422 454792.6430 -7.5596 -5.7493 SMD 3488800 -13.5611 -2.64755 -29.4225 0 0 -30.4078 PRESSURE: 3488800 -11108 142.757 -279.51 142.757 -12250.8 -261.84 -279.968 -287.741 -13333.6 GPRESSURE: 3488800 1081.32 109.867 43.091 220.889 190.826 -134.374 -166.527 -70.1553 -1169.52 PRESSAVG: 3488800 763.187 28.4668 -34.8348 28.4668 475.569 -30.7441 -33.1041 -52.816 -1071.98 GPRESSAVG: 3488800 756.848 33.8928 -28.4818 33.6719 470.928 -26.4639 -30.7985 -53.5852 -1069.9 ENERGY: 3488800 6344.9800 12308.1222 4996.9031 255.0418 -113552.2862 1326.7490 1.6595 0.0000 35129.3670 -53189.4637 307.7817 -88318.8306 -53004.1303 309.0300 -12230.7993 34.2066 454463.6975 55.5930 52.6255 SMD 3488900 -13.6113 -3.15463 -28.8851 0 0 -217.448 PRESSURE: 3488900 -11372.3 10.7637 180.342 10.7637 -12190.7 90.9441 181.438 70.9709 -13711.5 GPRESSURE: 3488900 588.568 -39.6647 285.038 81.97 85.1891 211.499 404.823 120.156 -1585.39 PRESSAVG: 3488900 742.493 -15.8311 -73.7231 -15.8311 405.193 -72.2254 -73.2066 -95.603 -1175.03 GPRESSAVG: 3488900 740.365 -24.5683 -83.4354 -16.8523 418.489 -73.4977 -72.3902 -94.5644 -1175 ENERGY: 3488900 6363.5361 12305.5995 4970.9710 249.4251 -113520.3805 1180.5081 1.2520 0.0000 35319.0050 -53130.0837 309.4432 -88449.0887 -52939.3141 309.0946 -12424.8443 -303.8769 455086.0514 -9.1136 -5.3831 SMD 3489000 -14.0605 -3.62491 -28.8476 0 0 -230.813 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3489000 -11449.6 158.141 -373.085 158.141 -11921.6 -133.753 -369.395 -145.915 -13095.1 GPRESSURE: 3489000 897.394 171.316 -303.936 279.516 552.171 -118.503 -151.809 -137.24 -1094.4 PRESSAVG: 3489000 752.401 124.642 2.59976 124.642 407.011 8.86452 4.72324 -5.321 -1163.37 GPRESSAVG: 3489000 756.794 128.188 6.64956 121.236 400.522 6.47581 7.92498 -16.54 -1158.36 TIMING: 3489000 CPU: 51178.5, 0.0230207/step Wall: 51178.5, 0.0230207/step, 24.1078 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3489000 6333.4333 12329.5302 4974.9396 240.2341 -113815.5168 1384.6314 1.3544 0.0000 35438.3566 -53113.0373 310.4888 -88551.3939 -52922.9688 309.2881 -12155.4391 118.3882 455527.8266 -1.3176 -0.3497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3489000 WRITING COORDINATES TO DCD FILE AT STEP 3489000 WRITING COORDINATES TO RESTART FILE AT STEP 3489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3489000 FINISHED WRITING RESTART VELOCITIES SMD 3489100 -14.1478 -3.16489 -28.6097 0 0 -313.812 PRESSURE: 3489100 -11560.8 194.848 -279.735 194.848 -12156.3 380.87 -278.616 369.967 -13093.5 GPRESSURE: 3489100 1059.57 426.35 -15.007 386.215 383.253 -43.9332 -74.3606 106.778 -738.644 PRESSAVG: 3489100 813.48 86.8225 -26.867 86.8225 364.908 -14.0349 -25.1989 -28.2213 -1222.14 GPRESSAVG: 3489100 812.87 95.4225 -22.2975 86.8001 370.268 -11.1127 -33.3471 -27.8975 -1237.38 ENERGY: 3489100 6401.8537 12320.0560 5013.2629 256.4010 -113576.7196 1394.8800 0.7805 0.0000 35191.7692 -52997.7163 308.3284 -88189.4855 -52815.8519 308.9515 -12270.2183 234.7274 455832.3804 -14.5825 -18.0790 SMD 3489200 -14.7126 -3.18872 -29.4858 0 0 -9.81093 PRESSURE: 3489200 -11313.6 -408.997 -24.8177 -408.997 -11971.9 -94.4722 -21.2016 -101.567 -13614.4 GPRESSURE: 3489200 1109.79 -147.363 176.054 -14.7659 417.23 -81.882 7.13598 -44.1747 -1244.91 PRESSAVG: 3489200 834.101 154.304 -8.82558 154.304 436.059 26.34 -7.2071 17.9396 -1290.61 GPRESSAVG: 3489200 833.096 150.726 -18.6093 155.254 427.773 15.5232 3.44561 28.4055 -1287.58 ENERGY: 3489200 6365.4638 12236.6932 5029.9199 255.2679 -113346.6990 1349.7984 0.9317 0.0000 35100.5166 -53008.1074 307.5289 -88108.6240 -52818.5012 309.4049 -12299.9640 94.0382 456386.5743 -6.8164 -8.9042 SMD 3489300 -14.7405 -2.56683 -29.869 0 -0 122.99 PRESSURE: 3489300 -10532 15.5631 -317.836 15.5631 -11470.7 221.012 -291.052 179.824 -13608 GPRESSURE: 3489300 1451.86 1.30006 -3.87873 143.233 977.341 176.513 -68.2577 282.066 -1175.67 PRESSAVG: 3489300 809.329 52.786 -29.215 52.786 442.974 95.7981 -18.5704 74.0467 -1228.64 GPRESSAVG: 3489300 809.699 45.2363 -23.5482 49.9507 429.478 108.788 -17.8302 71.4593 -1219.14 ENERGY: 3489300 6382.1293 12256.5014 5049.5172 255.7674 -113612.5199 1499.0978 0.5554 0.0000 35168.6207 -53000.3308 308.1256 -88168.9515 -52816.2500 308.9486 -11870.2332 417.8449 454839.7292 7.8890 6.6799 SMD 3489400 -14.9218 -3.13536 -29.6001 0 -0 29.2007 PRESSURE: 3489400 -11761.5 64.7802 -380.407 64.7802 -11726.6 272.996 -379.246 267.584 -13682.3 GPRESSURE: 3489400 518.029 66.9206 -183.747 96.6614 348.881 290.799 -238.024 263.338 -1603.69 PRESSAVG: 3489400 823.899 6.27318 -216.217 6.27318 429.404 83.3281 -213.215 73.9257 -1220.45 GPRESSAVG: 3489400 820.82 11.3619 -216.893 -7.34264 435.545 82.1642 -211.216 71.8909 -1217.31 ENERGY: 3489400 6431.3216 12323.0253 4992.8444 238.6319 -113180.5500 1092.1613 0.3853 0.0000 35171.6308 -52930.5494 308.1520 -88102.1802 -52745.7164 309.6828 -12390.1534 -245.5947 455410.5847 10.9524 13.0178 SMD 3489500 -14.7604 -3.21161 -28.7199 0 0 -276.894 PRESSURE: 3489500 -11023.9 -167.721 -26.6301 -167.721 -11125.5 -2.82932 -22.5984 -22.3406 -12681.8 GPRESSURE: 3489500 1149.84 192.815 27.218 4.99138 831.163 66.6968 -80.435 -140.408 -746.536 PRESSAVG: 3489500 792.87 -10.8697 24.7557 -10.8697 417.105 128.586 26.0304 114.415 -1177.4 GPRESSAVG: 3489500 792.205 -15.2879 22.8206 -1.44391 415.868 125.429 21.297 111.13 -1180.54 ENERGY: 3489500 6354.1189 12164.1111 5061.1960 243.3027 -113381.4652 1314.8035 0.6820 0.0000 35423.2395 -52820.0114 310.3564 -88243.2509 -52632.0220 310.6153 -11610.4197 411.4894 455226.8638 10.8588 9.1783 SMD 3489600 -14.384 -2.85354 -28.6096 0 0 -315.566 PRESSURE: 3489600 -11532.2 336.784 -37.3347 336.784 -11700.8 232.492 -32.215 213.544 -13243.1 GPRESSURE: 3489600 650.76 227.388 79.3484 82.3938 445.017 316.253 -52.8815 204.785 -1261.36 PRESSAVG: 3489600 637.513 103.638 45.4734 103.638 439.748 54.8426 49.67 32.751 -1130.94 GPRESSAVG: 3489600 644.713 98.406 48.0115 107.796 443.443 51.368 49.3882 36.2279 -1139.03 ENERGY: 3489600 6350.0266 12288.5649 5039.2295 246.3730 -113170.9521 1101.4909 0.8126 0.0000 35308.1552 -52836.2995 309.3481 -88144.4546 -52646.7379 309.6020 -12158.6811 -55.1929 455014.1745 -17.8943 -16.9578 SMD 3489700 -14.5875 -2.82651 -29.4411 0 0 -27.0524 PRESSURE: 3489700 -11920.8 310.048 -56.5802 310.048 -11801.5 586.589 -51.2887 572.006 -13458.2 GPRESSURE: 3489700 553.688 -31.7327 142.934 -80.6689 442.852 332.125 -22.7942 189.503 -1035.06 PRESSAVG: 3489700 838.637 23.5362 27.645 23.5362 401.188 143.06 35.4412 127.343 -1204.72 GPRESSAVG: 3489700 837.451 32.3543 40.6089 10.7015 400.164 147.564 39.6873 131.992 -1206.33 ENERGY: 3489700 6415.7555 12112.6257 5007.2087 246.7478 -113344.6158 1240.9552 1.0754 0.0000 35440.6080 -52879.6395 310.5086 -88320.2475 -52696.8790 310.0963 -12393.4982 -12.8398 453960.9686 11.7030 10.4287 SMD 3489800 -14.3629 -2.44643 -29.0921 0 0 -148.642 PRESSURE: 3489800 -11943.5 227.384 -1.38975 227.384 -11678 23.2269 -5.25281 8.13827 -12935 GPRESSURE: 3489800 701.44 -117.46 -38.1902 13.7315 789.451 -127.324 101.862 -164.471 -876.73 PRESSAVG: 3489800 767.724 54.2625 -22.8513 54.2625 459.391 68.2161 -24.8143 54.3868 -1218.42 GPRESSAVG: 3489800 766.167 59.6899 -35.0732 64.2832 468.463 67.0194 -31.6749 48.17 -1223.27 ENERGY: 3489800 6428.1696 12246.1366 5017.2101 261.9086 -113182.1521 1199.1668 0.9137 0.0000 35203.0396 -52825.6070 308.4271 -88028.6466 -52639.1318 310.2954 -12185.5177 204.7203 454257.8161 2.8983 3.7873 SMD 3489900 -14.5831 -2.88696 -29.285 0 0 -81.9716 PRESSURE: 3489900 -11552.7 450.45 -108.588 450.45 -11841.1 263.011 -106.777 241.835 -13640.6 GPRESSURE: 3489900 794.563 256.653 -58.0936 128.923 472.958 206.202 51.21 141.974 -1334.89 PRESSAVG: 3489900 735.55 57.2134 -40.3468 57.2134 427.021 31.3193 -42.4244 11.4535 -1086.67 GPRESSAVG: 3489900 726.322 50.7307 -44.8375 61.8354 420.431 34.4796 -38.088 7.94979 -1073.91 ENERGY: 3489900 6442.3643 12225.6532 4989.9031 257.8416 -113413.5410 1258.5108 1.1492 0.0000 35407.0965 -52831.0225 310.2150 -88238.1190 -52637.1411 310.3489 -12344.8319 -22.4573 454711.4535 25.3001 24.2811 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3490000 -14.5856 -2.88755 -29.5274 0 -0 1.88403 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3490000 -11416 130.149 204.791 130.149 -11788.5 102.076 208.722 87.7511 -13366.3 GPRESSURE: 3490000 755.063 85.1523 55.4446 147.173 145.194 91.646 -47.4479 166.436 -1252.75 PRESSAVG: 3490000 762.98 134.993 63.0745 134.993 404.601 2.88731 65.3741 -13.8992 -1096.7 GPRESSAVG: 3490000 770.585 131.739 61.68 124.771 403.894 -9.83113 60.2666 -4.62015 -1105.61 TIMING: 3490000 CPU: 51201.5, 0.0230612/step Wall: 51201.5, 0.0230612/step, 24.1438 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490000 6407.9555 12392.6271 5052.6979 232.6559 -113245.1615 1095.6830 0.4735 0.0000 35188.1259 -52874.9428 308.2965 -88063.0687 -52690.4432 310.3936 -12190.2768 -117.4989 455268.0863 23.6278 22.9551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3490000 WRITING COORDINATES TO DCD FILE AT STEP 3490000 WRITING COORDINATES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART VELOCITIES SMD 3490100 -14.5059 -2.52162 -29.2863 0 0 -82.2349 PRESSURE: 3490100 -11801.2 449.052 -72.4063 449.052 -11114.9 -150.521 -72.6256 -154.906 -13076.1 GPRESSURE: 3490100 495.205 320.308 -83.1125 447.316 602.915 -276.948 -181.513 -290.679 -1104.96 PRESSAVG: 3490100 666.919 0.32374 63.3546 0.32374 411.962 72.2652 66.4764 64.0122 -1083.95 GPRESSAVG: 3490100 665.973 3.57143 65.8365 10.5802 411.824 80.5665 69.4688 59.0445 -1081.29 ENERGY: 3490100 6302.0457 12221.4515 4989.7789 247.0994 -113298.8705 1199.3190 0.2174 0.0000 35545.4157 -52793.5430 311.4268 -88338.9586 -52604.6309 309.7651 -11997.3830 -2.2813 455458.2199 -1.6890 -1.1657 SMD 3490200 -14.2245 -2.71441 -29.341 0 0 -63.5885 PRESSURE: 3490200 -11616.9 279.224 219.934 279.224 -11642.1 -59.908 218.441 -69.3437 -13032.2 GPRESSURE: 3490200 868.93 112.559 188.687 285.841 580.233 -77.5542 134.954 -113.02 -1193.73 PRESSAVG: 3490200 667.747 161.78 15.6564 161.78 493.473 57.3332 13.8624 48.9568 -1150.26 GPRESSAVG: 3490200 667.087 166.82 15.2721 157.729 495.567 61.8751 14.6353 50.3013 -1148.16 ENERGY: 3490200 6452.7816 12233.3932 5025.7468 252.7054 -113223.0684 1164.1059 0.7200 0.0000 35344.4843 -52749.1310 309.6664 -88093.6154 -52561.9150 310.1782 -12097.0584 85.1456 455819.4742 3.6524 4.8314 SMD 3490300 -14.3553 -3.12818 -29.2015 0 0 -112.383 PRESSURE: 3490300 -11397.7 30.4244 -164.275 30.4244 -12145.3 -57.5291 -167.403 -76.2508 -12943.3 GPRESSURE: 3490300 974.614 44.7155 -54.724 56.8087 422.977 231.363 -77.2366 -6.75551 -899.147 PRESSAVG: 3490300 783.882 47.6137 93.2022 47.6137 362.987 59.797 89.6181 44.5102 -1176.85 GPRESSAVG: 3490300 783.581 34.6567 103.159 52.0892 367.579 60.8175 90.2682 45.5084 -1173.86 ENERGY: 3490300 6491.7199 12233.6022 4989.1629 261.2624 -113226.2612 1246.3671 0.7320 0.0000 35298.6710 -52704.7437 309.2650 -88003.4147 -52514.3570 310.0562 -12162.0654 166.1476 456405.0990 -9.9944 -7.5678 SMD 3490400 -14.5027 -3.01308 -28.7776 0 0 -260.001 PRESSURE: 3490400 -11152.8 -225.002 -1.94118 -225.002 -12055 -45.9004 5.22319 -53.5595 -13068 GPRESSURE: 3490400 1157.45 -17.204 124.041 -91.7594 281.097 -2.62999 56.0271 50.2772 -1056.35 PRESSAVG: 3490400 831.955 32.1487 82.5403 32.1487 319.139 -58.3711 85.7939 -69.8137 -1105.6 GPRESSAVG: 3490400 831.729 43.4312 78.3063 32.4394 321.959 -63.0675 82.1022 -69.142 -1109.8 ENERGY: 3490400 6355.5295 12162.8482 5033.8991 250.8252 -113333.6036 1455.5333 0.4338 0.0000 35374.0933 -52700.4412 309.9258 -88074.5344 -52512.2958 310.4429 -12091.9183 127.3996 455431.5004 15.1636 14.6285 SMD 3490500 -14.4208 -3.42832 -28.983 0 0 -188.977 PRESSURE: 3490500 -11673.3 -418.552 -332.887 -418.552 -11895.8 294.235 -330.82 293.364 -13467 GPRESSURE: 3490500 488.478 -49.8883 -203.523 -153.909 235.139 118.454 -118.651 287.663 -1331.21 PRESSAVG: 3490500 875.297 25.4717 37.1965 25.4717 327.4 142.52 41.5545 137.31 -1053.77 GPRESSAVG: 3490500 862.314 26.9961 37.4112 21.8677 323.042 137.977 45.4104 128.136 -1051.14 ENERGY: 3490500 6403.3244 12286.7066 4985.6820 264.2332 -112745.3864 886.4158 0.0852 0.0000 35275.2975 -52643.6417 309.0602 -87918.9392 -52454.5795 309.9349 -12345.3857 -202.5326 457189.4443 49.6425 44.7398 SMD 3490600 -14.3521 -3.02526 -28.6026 0 0 -321.482 PRESSURE: 3490600 -11779.9 -186.618 -44.3436 -186.618 -11642.5 -0.422336 -39.1639 -12.6806 -13185.1 GPRESSURE: 3490600 490.887 -180.272 -56.0222 -36.9555 476.095 56.0225 -32.5923 50.3164 -1238.12 PRESSAVG: 3490600 698.909 -32.4094 23.5983 -32.4094 380.095 14.4177 27.064 6.6614 -1135.05 GPRESSAVG: 3490600 708.947 -38.8362 12.2245 -28.1762 376.567 24.1102 33.6214 -0.720499 -1128.44 ENERGY: 3490600 6401.4250 12262.3114 5050.5775 256.4454 -113247.8800 1132.6443 0.3206 0.0000 35427.6940 -52716.4616 310.3954 -88144.1557 -52527.6161 310.6164 -12202.5008 -90.3786 455972.5681 -18.6806 -14.3071 SMD 3490700 -14.372 -3.00943 -29.3687 0 0 -55.6965 PRESSURE: 3490700 -11841.8 125.823 334.115 125.823 -11946.9 -193.236 336.944 -206.034 -12787.1 GPRESSURE: 3490700 341.108 160.223 241.952 12.9333 241.292 48.0775 110.27 40.0764 -1146.39 PRESSAVG: 3490700 713.312 -17.5789 77.5728 -17.5789 352.341 49.4886 80.6616 38.5793 -1114.06 GPRESSAVG: 3490700 718.645 -20.5515 81.2322 -24.4759 353.886 50.9458 67.1712 59.6307 -1120.56 ENERGY: 3490700 6398.5023 12159.3705 4993.3486 244.9886 -113101.5513 1177.1421 0.7480 0.0000 35446.8602 -52680.5909 310.5633 -88127.4511 -52497.2854 310.1239 -12191.9368 -187.9959 457388.0544 -16.1346 -16.0099 SMD 3490800 -14.4572 -2.42374 -29.3442 0 0 -64.5585 PRESSURE: 3490800 -11972 -75.2178 -89.6913 -75.2178 -12040.5 -149.171 -68.2772 -185.302 -13231.5 GPRESSURE: 3490800 345.303 -42.7987 33.9854 158.619 206.774 -89.612 95.1127 -63.8498 -1277.14 PRESSAVG: 3490800 740.736 -62.9914 76.8277 -62.9914 329.516 42.1705 83.8928 24.6113 -1069.13 GPRESSAVG: 3490800 736.071 -57.7361 84.1021 -56.8708 327.762 33.5328 85.9288 12.7848 -1074.58 ENERGY: 3490800 6463.7460 12199.7222 5017.0236 259.5395 -113208.7288 1194.9519 2.3134 0.0000 35424.0507 -52647.3816 310.3635 -88071.4322 -52457.8844 310.7989 -12414.6725 -241.6867 457565.4151 0.3754 -3.5814 SMD 3490900 -14.281 -2.69056 -29.7645 0 -0 81.1061 PRESSURE: 3490900 -11013.4 -691.607 428.343 -691.607 -11796 352.943 431.481 338.658 -13184.8 GPRESSURE: 3490900 965.055 -62.4135 379.214 -419.062 288.233 444.857 255.747 67.9169 -1264.73 PRESSAVG: 3490900 732.486 -86.0593 5.1417 -86.0593 323.389 25.8206 19.8305 -5.92671 -1055.36 GPRESSAVG: 3490900 737.293 -73.779 4.7034 -92.2932 322.526 24.6494 30.3032 4.7614 -1052.94 ENERGY: 3490900 6387.4548 12219.8168 5030.3235 239.8748 -113302.0769 1295.8659 0.8026 0.0000 35411.4858 -52716.4527 310.2534 -88127.9385 -52529.8380 310.3063 -11998.0630 -3.8145 456967.1493 0.1727 2.2930 SMD 3491000 -14.032 -2.79436 -29.6586 0 -0 43.9748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3491000 -11264 -165.711 117.969 -165.711 -11912.8 440.284 121.462 431.198 -13361.5 GPRESSURE: 3491000 672.735 -69.5046 -47.0869 97.6273 119.377 233.441 21.9741 399.502 -1148.1 PRESSAVG: 3491000 768.992 -69.5281 76.76 -69.5281 303.551 70.4322 81.8132 58.1777 -1089.89 GPRESSAVG: 3491000 764.247 -68.8211 68.7095 -60.7634 310.498 72.7834 88.8458 53.6509 -1087.78 TIMING: 3491000 CPU: 51224.6, 0.0231051/step Wall: 51224.6, 0.0231051/step, 24.1833 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3491000 6413.7624 12200.3981 5052.2928 238.6506 -112909.4196 888.2247 1.1660 0.0000 35461.7371 -52653.1879 310.6937 -88114.9250 -52462.5372 310.7125 -12179.4136 -118.6638 457074.1690 -5.7830 -4.3441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3491000 WRITING COORDINATES TO DCD FILE AT STEP 3491000 WRITING COORDINATES TO RESTART FILE AT STEP 3491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3491000 FINISHED WRITING RESTART VELOCITIES SMD 3491100 -14.1269 -2.67761 -29.2416 0 0 -101.232 PRESSURE: 3491100 -11485.6 -240.351 58.0127 -240.351 -12212.8 201.179 62.9572 194.8 -13621.8 GPRESSURE: 3491100 499.211 -106.468 128.963 -195.573 -87.5937 122.964 -73.494 115 -1292.52 PRESSAVG: 3491100 784.644 -36.1486 34.4519 -36.1486 269.037 29.0162 38.3806 23.2412 -1038.44 GPRESSAVG: 3491100 791.619 -43.874 45.741 -41.9851 266.005 27.162 30.177 20.3927 -1046.17 ENERGY: 3491100 6424.9322 12367.0656 5064.1718 245.4943 -113080.6101 1094.6799 1.1537 0.0000 35221.6391 -52661.4736 308.5901 -87883.1127 -52475.0954 310.1197 -12440.0812 -293.6332 456445.1300 5.0812 3.8177 SMD 3491200 -14.0833 -2.87895 -28.8368 0 0 -242.198 PRESSURE: 3491200 -11068.7 -523.401 -127.584 -523.401 -11725.6 66.4191 -118.673 46.3464 -12901.9 GPRESSURE: 3491200 878.405 -310.137 39.6736 -241.019 587.33 258.136 -10.0816 59.2507 -710.366 PRESSAVG: 3491200 852.879 -93.8025 18.5286 -93.8025 170.039 63.0185 25.1016 50.7616 -1055 GPRESSAVG: 3491200 855.328 -84.2911 1.22593 -97.0838 172.105 66.2779 27.7154 60.6058 -1050.26 ENERGY: 3491200 6348.5809 12456.2953 5008.7129 258.6205 -113589.3640 1373.8697 1.4482 0.0000 35542.1563 -52599.6801 311.3983 -88141.8364 -52413.2972 310.9072 -11898.7689 251.7898 455966.4648 -10.6953 -7.6106 LDB: ============= START OF LOAD BALANCING ============== 51236.9 LDB: ============== END OF LOAD BALANCING =============== 51236.9 SMD 3491300 -13.8257 -3.20569 -28.3957 0 0 -395.777 PRESSURE: 3491300 -11267.1 -286.343 84.5947 -286.343 -12058.5 292.517 87.9017 270.312 -13499.5 GPRESSURE: 3491300 871.307 121.589 199.346 -69.3602 486.483 275.024 116.918 135.807 -1232.98 PRESSAVG: 3491300 817.585 -91.3729 34.2253 -91.3729 287.371 58.6929 42.2856 36.2533 -1078.48 GPRESSAVG: 3491300 809.414 -88.6799 43.2803 -90.4722 290.136 55.9033 34.1075 30.1876 -1078.8 ENERGY: 3491300 6437.1770 12293.0002 5010.7916 240.9011 -113397.6720 1312.7584 1.1687 0.0000 35575.5664 -52526.3086 311.6910 -88101.8749 -52338.4985 311.1307 -12275.0020 41.6034 456548.0177 8.8242 6.9169 LDB: ============= START OF LOAD BALANCING ============== 51239.2 LDB: TIME 51239.2 LOAD: AVG 1.50564 MAX 1.56179 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22272 LDB: TIME 51239.2 LOAD: AVG 1.50564 MAX 1.56179 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22272 LDB: ============== END OF LOAD BALANCING =============== 51239.2 SMD 3491400 -14.01 -3.1867 -28.9696 0 0 -196.781 PRESSURE: 3491400 -11724.1 -226.444 -6.47344 -226.444 -12062.1 207.709 2.24594 187.684 -13337.9 GPRESSURE: 3491400 464.465 88.3143 71.1892 87.3568 106.768 126.284 -6.2151 137.928 -1150.28 PRESSAVG: 3491400 842.345 -131.362 23.6316 -131.362 300.257 155.99 31.056 135.798 -1211.76 GPRESSAVG: 3491400 843.471 -140.654 16.7429 -128.179 303.969 158.008 27.8443 127.958 -1212.07 ENERGY: 3491400 6415.1213 12269.0114 5024.0119 262.2400 -113054.5794 1068.7625 1.5845 0.0000 35448.8339 -52565.0138 310.5806 -88013.8477 -52373.1433 311.7821 -12374.7048 -193.0153 456278.3041 -23.0531 -21.5416 SMD 3491500 -14.1789 -2.53168 -29.416 0 0 -42.032 PRESSURE: 3491500 -11914 -225.815 -130.399 -225.815 -12215.1 185.453 -126.941 167.667 -12942.9 GPRESSURE: 3491500 370.656 -71.5765 -161.444 64.1172 -175.022 212.718 -61.4825 160.644 -1330.14 PRESSAVG: 3491500 779.768 -24.33 91.3304 -24.33 260.182 82.607 98.1355 63.9026 -1009.14 GPRESSAVG: 3491500 782.412 -27.3722 100.306 -20.1299 257.647 78.2751 110.872 70.0543 -1014.28 ENERGY: 3491500 6404.4669 12299.0596 5039.1863 253.2170 -112876.6911 862.7205 0.7432 0.0000 35403.6517 -52613.6460 310.1848 -88017.2977 -52417.5470 310.9132 -12357.3347 -378.1690 457128.4060 10.2714 8.5919 SMD 3491600 -13.8589 -1.99418 -29.8952 0 -0 124.104 PRESSURE: 3491600 -11635 -281.617 521.653 -281.617 -11844 449.05 538.655 416.269 -12684.1 GPRESSURE: 3491600 845.335 -152.667 295.7 -79.118 325.882 178.06 285.746 121.158 -996.219 PRESSAVG: 3491600 730.86 -77.18 104.243 -77.18 341.701 150.022 121.686 112.346 -1041.72 GPRESSAVG: 3491600 736.421 -84.4763 105.097 -88.3331 333.658 155.938 109.933 104.072 -1043.63 ENERGY: 3491600 6464.8141 12312.2081 5038.8646 251.5014 -113148.9969 1141.2661 1.1124 0.0000 35320.4660 -52618.7641 309.4560 -87939.2301 -52431.7514 310.2746 -12054.3252 58.3329 456934.8686 10.2788 8.8165 SMD 3491700 -13.3514 -2.4001 -29.859 0 -0 111.177 PRESSURE: 3491700 -11048.9 61.2844 247.066 61.2844 -12303.6 169.196 244.367 166.344 -12754.4 GPRESSURE: 3491700 876.633 -45.4496 221.141 -31.0749 123.846 58.1412 16.4193 179.086 -729.812 PRESSAVG: 3491700 780.634 25.1003 54.1101 25.1003 285.233 72.7911 56.012 64.7217 -975.581 GPRESSAVG: 3491700 763.066 33.1008 48.3528 21.1787 291.361 71.4811 59.4615 71.4282 -969.753 ENERGY: 3491700 6406.7113 12245.3836 4997.8751 249.6195 -113280.0972 1205.9754 0.6653 0.0000 35530.6741 -52643.1929 311.2977 -88173.8670 -52453.1676 309.7539 -12035.6316 90.2226 456990.2552 30.0957 28.2247 SMD 3491800 -12.9511 -2.57589 -29.2649 0 0 -95.5705 PRESSURE: 3491800 -11542.9 87.4925 -85.9992 87.4925 -12046.1 191.071 -90.4805 179.019 -13295 GPRESSURE: 3491800 608.793 -17.8928 -188.012 140.016 165.625 146.928 -79.8085 130.014 -1273.07 PRESSAVG: 3491800 869.316 -62.6826 2.80609 -62.6826 164.755 82.0196 -1.60745 77.0095 -1029.9 GPRESSAVG: 3491800 872.239 -65.3539 17.2773 -52.7477 170.133 83.9518 5.89815 90.1871 -1032.65 ENERGY: 3491800 6483.8196 12264.2332 5035.6225 250.5430 -113293.8496 1314.0099 0.7685 0.0000 35182.4782 -52762.3746 308.2470 -87944.8528 -52579.6284 310.4118 -12294.6648 -166.2171 457215.5497 1.3902 3.2421 SMD 3491900 -13.5782 -3.04212 -28.6309 0 0 -316.161 PRESSURE: 3491900 -11047.7 150.244 12.5623 150.244 -11106.6 376.396 11.7891 364.982 -12413.3 GPRESSURE: 3491900 1286.01 -112.764 84.1064 393.685 987.876 182.947 129.979 255.327 -407.831 PRESSAVG: 3491900 880.725 -25.3644 152.889 -25.3644 337.278 201.66 149.773 186.16 -1111.97 GPRESSAVG: 3491900 894.679 -32.2541 138.898 -15.9867 326.107 191.759 142.581 179.616 -1109.66 ENERGY: 3491900 6303.3174 12312.5465 5016.6112 241.2008 -113606.9284 1474.7719 1.0378 0.0000 35534.3016 -52723.1410 311.3295 -88257.4426 -52534.4962 310.6925 -11522.5501 622.0191 456536.7557 35.3459 37.0419 SMD 3492000 -13.6064 -2.83494 -28.6253 0 0 -318.468 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3492000 -11318.5 -67.0678 -186.708 -67.0678 -11187.4 159.425 -179.871 137.152 -13277.3 GPRESSURE: 3492000 887.16 -52.3507 -73.6734 25.4662 852.996 168.323 -30.7345 64.0682 -1115.72 PRESSAVG: 3492000 801.032 41.1899 28.5318 41.1899 404.557 159.712 33.0765 144.408 -1261.66 GPRESSAVG: 3492000 798.361 59.3674 30.4716 36.3668 412.049 173.362 36.7229 131.808 -1256.54 TIMING: 3492000 CPU: 51247.8, 0.0231623/step Wall: 51247.8, 0.0231623/step, 24.2368 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3492000 6312.3622 12259.2359 5007.6505 275.3744 -113552.6933 1405.9080 2.1003 0.0000 35646.6618 -52643.4002 312.3139 -88290.0621 -52446.0329 311.4002 -11927.7252 208.1464 455808.0219 -18.6894 -15.3758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3492000 WRITING COORDINATES TO DCD FILE AT STEP 3492000 WRITING COORDINATES TO RESTART FILE AT STEP 3492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3492000 FINISHED WRITING RESTART VELOCITIES SMD 3492100 -13.7993 -2.46898 -29.0194 0 0 -181.881 PRESSURE: 3492100 -11173 -43.6251 42.3781 -43.6251 -11498.6 -85.1155 47.9765 -95.2636 -13345.6 GPRESSURE: 3492100 1086.31 -180.933 68.5288 -82.7334 612.66 -145.233 57.9201 96.2953 -1263.06 PRESSAVG: 3492100 823.867 2.47567 58.5705 2.47567 478.01 75.8789 65.8469 64.4135 -1219.94 GPRESSAVG: 3492100 821.143 1.20772 62.9284 -1.65873 474.782 67.5989 68.7779 70.7734 -1219.39 ENERGY: 3492100 6432.2729 12267.3458 5058.3915 242.4333 -113153.2358 1077.8830 1.9562 0.0000 35527.1426 -52545.8106 311.2667 -88072.9532 -52357.3692 310.4928 -12005.7345 145.3023 456567.6018 27.3106 25.5115 SMD 3492200 -14.1315 -2.16235 -29.1733 0 0 -128.772 PRESSURE: 3492200 -11525.9 233.782 327.232 233.782 -12148.5 627.22 344.376 597.632 -14082.2 GPRESSURE: 3492200 479.146 112.991 397.084 159.721 27.3817 332.275 -43.6141 193.752 -1901.7 PRESSAVG: 3492200 840.347 41.9892 -30.4997 41.9892 430.576 162.61 -20.9572 147.086 -1246.06 GPRESSAVG: 3492200 833.416 28.8999 -41.2458 34.8725 427.496 154.468 -29.0831 148.695 -1244.3 ENERGY: 3492200 6548.3183 12290.7620 5033.4492 252.3010 -113319.0830 1121.3668 2.8464 0.0000 35536.4409 -52533.5984 311.3482 -88070.0393 -52358.6009 311.1747 -12585.5323 -465.0557 456519.3123 8.2880 5.5361 SMD 3492300 -14.2545 -2.33808 -29.4755 0 0 -24.133 PRESSURE: 3492300 -11136.7 230.598 330.79 230.598 -11062.9 452.948 333.938 432 -12445.5 GPRESSURE: 3492300 885.666 223.192 54.7224 49.8471 873.242 242.766 106.72 132.484 -299.353 PRESSAVG: 3492300 873.078 -37.9746 -8.73982 -37.9746 370.02 162.092 2.74141 146.359 -1234.86 GPRESSAVG: 3492300 876.133 -25.5436 1.91227 -35.4969 374.226 169.936 -1.97 142.041 -1247.17 ENERGY: 3492300 6343.8750 12279.3507 4972.0271 254.1973 -113228.7866 1331.3801 2.1418 0.0000 35439.3501 -52606.4645 310.4975 -88045.8146 -52421.3444 311.7478 -11548.3556 486.5187 456151.8362 2.7454 1.0642 SMD 3492400 -14.2976 -2.83796 -29.312 0 0 -81.2858 PRESSURE: 3492400 -11471.1 -96.0899 262.506 -96.0899 -11983.8 140.816 261.964 119.953 -13995.8 GPRESSURE: 3492400 379.63 71.6386 179.139 -13.3578 248.364 -121.376 258.583 7.84499 -1480.06 PRESSAVG: 3492400 818.969 63.2626 121.596 63.2626 427.255 118.772 122.604 96.1537 -1191.52 GPRESSAVG: 3492400 817.416 43.6105 125.955 69.7705 429.349 114.837 125.127 108.052 -1182.85 ENERGY: 3492400 6376.6759 12235.5634 4993.0001 241.5660 -113060.8854 960.0362 2.0437 0.0000 35555.0524 -52696.9477 311.5113 -88252.0001 -52503.5194 310.1445 -12483.5475 -284.0226 456597.0588 18.2354 21.3065 SMD 3492500 -14.3494 -3.31354 -29.3672 0 0 -62.4744 PRESSURE: 3492500 -11245.4 -131.577 -35.4127 -131.577 -11781.2 819.285 -35.825 796.663 -13373.4 GPRESSURE: 3492500 609.342 -156.78 -43.7696 -41.4105 268.1 450.913 -82.7348 168.478 -1017.26 PRESSAVG: 3492500 716.899 -53.2704 75.8767 -53.2704 393.458 100.36 74.9755 77.0144 -1185.59 GPRESSAVG: 3492500 729.078 -33.9926 71.8348 -43.94 387.392 109.749 69.098 71.0911 -1184.96 ENERGY: 3492500 6442.0386 12250.8111 4949.0179 257.3589 -113249.4196 1223.0364 0.9740 0.0000 35469.0211 -52657.1617 310.7575 -88126.1828 -52473.0784 310.4805 -12133.3513 -46.6075 456525.3583 -25.0770 -22.8293 SMD 3492600 -14.1495 -2.81438 -29.2001 0 0 -120.846 PRESSURE: 3492600 -10702.8 143.456 87.7379 143.456 -11667.2 76.6661 84.8025 54.1674 -12759 GPRESSURE: 3492600 1069.99 16.0352 -19.0618 49.4752 611.307 86.8211 187.036 -37.5831 -581.965 PRESSAVG: 3492600 794.679 -54.6802 58.2858 -54.6802 371.353 193.271 58.5708 173.617 -1184.87 GPRESSAVG: 3492600 785.247 -57.7261 55.9559 -73.5011 373.532 191.95 74.7155 167.55 -1187.18 ENERGY: 3492600 6377.4774 12247.2103 4987.0177 269.8482 -113283.3026 1339.7808 1.0740 0.0000 35369.5223 -52691.3718 309.8858 -88060.8941 -52503.2949 310.6825 -11709.6545 366.4437 455799.0960 -6.2796 -9.4664 SMD 3492700 -13.873 -2.8043 -29.488 0 0 -21.1768 PRESSURE: 3492700 -10915.9 -120.48 230.299 -120.48 -11495.4 39.8311 229.839 14.7077 -12488.3 GPRESSURE: 3492700 1181.07 29.6434 197.622 -86.1404 684.152 81.2047 236.41 64.0977 -528.366 PRESSAVG: 3492700 749.873 -53.1234 51.4476 -53.1234 403.26 113.386 51.0672 89.1369 -1175.83 GPRESSAVG: 3492700 749.432 -61.3271 59.9646 -36.7374 401.259 115.283 44.6978 100.418 -1170.29 ENERGY: 3492700 6409.2819 12335.4287 4992.6267 270.2278 -113674.2540 1565.6480 1.8493 0.0000 35348.7810 -52750.4106 309.7040 -88099.1916 -52563.7517 310.4635 -11633.2038 445.6200 455365.7332 -7.5662 -6.5318 SMD 3492800 -13.9038 -3.17827 -29.662 0 -0 38.8997 PRESSURE: 3492800 -11381.6 -367.9 171.283 -367.9 -11619.8 411.656 177.027 396.023 -12974.1 GPRESSURE: 3492800 912.542 -352.26 357.85 -364.452 527.137 377.89 306.339 383.89 -903.368 PRESSAVG: 3492800 673.948 -86.8762 173.901 -86.8762 440.516 135.267 178.1 115.538 -1125.89 GPRESSAVG: 3492800 678.229 -86.1045 158.548 -93.3871 444.349 137.64 181.998 106.313 -1127.79 ENERGY: 3492800 6456.2076 12307.7143 4939.2764 242.3546 -113380.1748 1212.7100 2.2501 0.0000 35520.2934 -52699.3684 311.2067 -88219.6618 -52514.4769 309.9285 -11991.8216 178.7703 456351.9804 -3.8086 -1.7363 SMD 3492900 -14.0607 -3.37163 -29.4391 0 0 -38.8621 PRESSURE: 3492900 -12115.9 -78.6418 330.124 -78.6418 -12055.9 155.997 339.737 142.168 -13963.4 GPRESSURE: 3492900 142.312 -80.7442 272.659 -114.379 76.6869 150.881 263.577 113.419 -1990.03 PRESSAVG: 3492900 700.385 -125.495 113.614 -125.495 419.073 201.698 121.273 185.731 -1121 GPRESSAVG: 3492900 699.457 -120.206 122.371 -126.99 417.795 188.991 115.959 179.175 -1121.99 ENERGY: 3492900 6497.0830 12321.7509 5036.7285 258.7185 -113282.0292 988.5668 2.3311 0.0000 35506.8898 -52669.9607 311.0893 -88176.8504 -52475.8107 311.0273 -12711.7375 -590.3438 456379.7874 -0.5143 -1.5810 SMD 3493000 -14.188 -3.47964 -29.1669 0 0 -133.797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3493000 -11949.4 3.2517 178.193 3.2517 -11685.8 320.655 190.148 306.505 -13877.1 GPRESSURE: 3493000 672.824 97.2402 -219.312 -42.929 394.659 154.364 0.886013 515.085 -1627.7 PRESSAVG: 3493000 737.841 -112.173 164.068 -112.173 482.22 143.989 175.897 131.279 -1208.81 GPRESSAVG: 3493000 742.151 -106.749 147.611 -112.972 479.542 147.585 179.189 131.747 -1206.59 TIMING: 3493000 CPU: 51270.9, 0.023142/step Wall: 51270.9, 0.023142/step, 24.2091 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3493000 6448.4451 12359.5005 4940.5763 269.2933 -113422.9610 1195.3196 2.6036 0.0000 35553.8751 -52653.3476 311.5009 -88207.2227 -52461.0775 311.2900 -12504.1173 -186.7405 457000.5549 3.7513 5.0337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3493000 WRITING COORDINATES TO DCD FILE AT STEP 3493000 WRITING COORDINATES TO RESTART FILE AT STEP 3493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3493000 FINISHED WRITING RESTART VELOCITIES SMD 3493100 -13.7955 -2.94872 -29.4363 0 0 -40.5453 PRESSURE: 3493100 -11466.8 123.921 390.123 123.921 -11187.2 348.242 405.626 334.393 -13118 GPRESSURE: 3493100 1104.17 8.05949 -73.0144 43.0046 966.97 368.462 117.276 337.243 -948.275 PRESSAVG: 3493100 753.496 1.72801 61.5594 1.72801 420.028 147.623 76.2167 134.729 -1186.56 GPRESSAVG: 3493100 741.904 -6.31048 85.211 6.63245 430.315 155.832 67.44 142.617 -1193.76 ENERGY: 3493100 6471.1064 12223.5101 4944.9141 263.8304 -113574.4976 1495.7256 2.9700 0.0000 35542.5755 -52629.8655 311.4019 -88172.4410 -52440.3728 311.3961 -11923.9731 374.2886 456235.4784 -4.3443 -7.1807 SMD 3493200 -14.2131 -2.92449 -29.6592 0 -0 36.542 PRESSURE: 3493200 -12274 -300.781 182.107 -300.781 -11654.4 401.782 188.801 384.989 -13559 GPRESSURE: 3493200 182.574 -117.429 -195.148 -87.0629 507.966 394.589 -187.068 177.691 -1747.14 PRESSAVG: 3493200 636.292 18.0739 17.1006 18.0739 475.049 100.891 26.11 85.4255 -1108.55 GPRESSAVG: 3493200 640.559 18.9401 3.76527 5.25147 465.676 101.294 34.8102 88.84 -1110.5 ENERGY: 3493200 6508.2730 12376.5068 4986.2571 258.2016 -113158.9125 1012.8951 2.7178 0.0000 35403.6543 -52610.4069 310.1848 -88014.0612 -52418.5542 311.0604 -12495.7695 -352.1994 456216.1242 0.9314 -1.4230 SMD 3493300 -13.721 -2.68207 -29.7147 0 -0 55.4951 PRESSURE: 3493300 -11252.4 -214.246 213.256 -214.246 -11444.8 -306.007 222.233 -319.9 -12648.5 GPRESSURE: 3493300 861.53 -246.033 47.4348 -103.402 812.4 90.5801 132.709 64.9731 -866.036 PRESSAVG: 3493300 655.987 -70.162 -5.94016 -70.162 526.755 62.8688 1.00019 43.9421 -1111.7 GPRESSAVG: 3493300 655.782 -66.5042 -4.86657 -62.5951 533.737 50.0157 -4.39531 36.23 -1107.78 ENERGY: 3493300 6443.1351 12380.1907 4958.4068 245.4912 -113213.5691 1192.0223 3.0151 0.0000 35293.6167 -52697.6913 309.2207 -87991.3080 -52514.6494 310.6539 -11781.9061 269.2980 455097.7858 23.6817 27.2462 SMD 3493400 -13.7167 -2.74571 -29.3544 0 0 -70.0448 PRESSURE: 3493400 -11777.7 140.254 335.32 140.254 -12055.9 1.08247 342.19 -12.5569 -13289.8 GPRESSURE: 3493400 342.508 402.709 246.6 196.718 278.431 95.3272 164.39 50.9128 -1298.37 PRESSAVG: 3493400 619.713 -123.445 61.9282 -123.445 408.258 22.6739 71.7413 12.8739 -1033.83 GPRESSAVG: 3493400 617.273 -129.287 63.133 -122.396 409.442 18.1834 78.9759 14.1698 -1026.28 ENERGY: 3493400 6466.8445 12292.3274 4974.0522 245.5472 -113171.0017 951.0834 1.7446 0.0000 35445.9726 -52793.4298 310.5556 -88239.4024 -52598.0261 311.0122 -12374.4828 -225.8106 455808.9238 -1.9519 0.1447 SMD 3493500 -13.6445 -2.97236 -28.5185 0 0 -360.767 PRESSURE: 3493500 -11476.4 -133.385 197.003 -133.385 -11983.6 177.052 204.499 157.842 -13247 GPRESSURE: 3493500 1021.44 36.0283 3.22283 -19.4806 656.261 167.471 -63.4724 36.4188 -956.042 PRESSAVG: 3493500 663.937 -11.7274 53.1585 -11.7274 539.53 93.6277 60.2933 78.343 -1213.84 GPRESSAVG: 3493500 664.288 -2.54254 52.1513 -10.6858 539.15 95.8318 72.5183 85.7167 -1217.92 ENERGY: 3493500 6474.3489 12379.8818 4993.6873 223.6616 -113332.6932 1103.7119 1.6348 0.0000 35379.9113 -52775.8556 309.9768 -88155.7669 -52584.2014 310.4589 -12235.6871 240.5517 453723.9355 -3.4583 -4.8261 SMD 3493600 -13.8837 -3.34864 -28.7838 0 0 -268.966 PRESSURE: 3493600 -11786.8 -464.709 129.929 -464.709 -12223.7 -160.303 136.857 -168.777 -13503.6 GPRESSURE: 3493600 265.041 -109.443 -74.6856 -134.817 53.9283 -242.821 -100.633 -231.223 -1274.83 PRESSAVG: 3493600 685.909 -75.1282 38.6119 -75.1282 518.196 76.387 46.8568 62.7514 -1224.79 GPRESSAVG: 3493600 688.547 -81.0963 41.8815 -79.671 517.574 81.6355 38.166 52.4221 -1226.76 ENERGY: 3493600 6519.4395 12280.0911 5034.9944 246.6283 -113348.9076 1071.1353 1.7154 0.0000 35512.5746 -52682.3289 311.1391 -88194.9036 -52496.7241 310.7900 -12504.6841 -318.6195 455436.0959 -6.8949 -6.8792 SMD 3493700 -13.6561 -3.22913 -29.0389 0 0 -180.689 PRESSURE: 3493700 -11281.1 -160.201 47.2392 -160.201 -11449.2 -2.90188 48.1975 -6.97601 -12970.5 GPRESSURE: 3493700 816.947 208.185 258.945 -131.191 610.324 6.0962 -41.8064 -97.1423 -883.895 PRESSAVG: 3493700 712.347 -27.8168 47.9697 -27.8168 534.402 13.1604 51.2508 3.82595 -1212.27 GPRESSAVG: 3493700 706.308 -26.9728 52.3843 -27.8209 534.277 14.6914 48.6996 2.2884 -1214.2 ENERGY: 3493700 6378.9635 12472.2581 5020.9287 257.7816 -113495.6837 1297.5380 1.3607 0.0000 35351.4159 -52715.4371 309.7271 -88066.8530 -52527.5640 311.4216 -11900.2484 181.1253 454845.0080 11.4921 8.7956 SMD 3493800 -13.5561 -2.75668 -29.3346 0 0 -78.2923 PRESSURE: 3493800 -11327.5 -406.126 248.795 -406.126 -11976.2 209.225 254.352 204.362 -13143.9 GPRESSURE: 3493800 750.072 5.7462 159.491 -84.385 203.041 221.896 142.668 103.97 -893.34 PRESSAVG: 3493800 694.831 -64.1873 -15.3402 -64.1873 316.051 38.0151 -11.3291 34.6556 -924.15 GPRESSAVG: 3493800 701.495 -69.2015 -11.4242 -75.5002 313.006 36.2685 -17.3603 44.92 -919.016 ENERGY: 3493800 6397.5195 12456.3953 4981.7906 256.4972 -113315.6012 1110.7990 0.4822 0.0000 35365.8102 -52746.3072 309.8532 -88112.1175 -52558.2006 310.7452 -12149.2087 19.9242 455454.2623 28.9106 31.8284 SMD 3493900 -13.3273 -2.76341 -29.0124 0 0 -190.575 PRESSURE: 3493900 -11022.1 -514.06 314.721 -514.06 -11929.7 -109.594 315.24 -120.129 -13291.7 GPRESSURE: 3493900 674.271 -227.683 409.236 -119.648 370.099 -16.5729 311.262 -47.8298 -1304.27 PRESSAVG: 3493900 722.38 -104.085 52.2035 -104.085 416.826 25.9965 54.3982 19.7171 -1245.12 GPRESSAVG: 3493900 717.951 -95.9786 38.7075 -97.9883 422.003 37.4788 52.5378 26.5626 -1248.45 ENERGY: 3493900 6387.0606 12557.4468 5006.3560 261.5196 -113739.5773 1401.0425 0.4634 0.0000 35407.7051 -52717.9834 310.2203 -88125.6885 -52540.8554 311.1086 -12081.1645 -86.6344 454980.3670 -35.3048 -36.1653 SMD 3494000 -13.4528 -2.92096 -29.1021 0 0 -159.751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3494000 -11601.3 -468.814 119.399 -468.814 -12013.3 -319.678 123.256 -329.694 -13175.4 GPRESSURE: 3494000 561.333 -260.976 236.602 -221.75 318.73 -59.4869 76.5562 -242.778 -1088.79 PRESSAVG: 3494000 762.253 -79.771 -93.9215 -79.771 389.176 -38.6951 -90.4091 -51.8194 -1147.46 GPRESSAVG: 3494000 765.407 -89.796 -93.3649 -72.0174 384.134 -39.209 -82.9878 -65.9217 -1142.92 TIMING: 3494000 CPU: 51294, 0.0230407/step Wall: 51294, 0.0230407/step, 24.0968 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3494000 6524.8090 12355.2998 5000.4661 243.6328 -113334.4399 1092.1907 0.2850 0.0000 35415.7663 -52701.9902 310.2909 -88117.7565 -52513.7736 311.3136 -12263.3398 -69.5773 455631.3337 1.3233 2.2054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3494000 WRITING COORDINATES TO DCD FILE AT STEP 3494000 WRITING COORDINATES TO RESTART FILE AT STEP 3494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3494000 FINISHED WRITING RESTART VELOCITIES SMD 3494100 -13.1679 -3.34549 -29.1461 0 0 -144.836 PRESSURE: 3494100 -11937.9 144.001 -56.7781 144.001 -12666.2 -19.178 -47.9541 -29.8636 -13788.7 GPRESSURE: 3494100 438.568 208.827 -37.1982 45.6082 -340.321 12.1238 10.3208 79.6867 -1518.03 PRESSAVG: 3494100 731.525 -56.1063 50.4651 -56.1063 311.867 -15.5731 55.6536 -25.121 -1009.93 GPRESSAVG: 3494100 738.478 -50.6503 53.203 -51.5822 314.581 -20.0351 45.7985 -24.8626 -1017.94 ENERGY: 3494100 6497.6046 12333.7641 4958.2877 266.2500 -113138.0574 921.0303 1.0763 0.0000 35467.0037 -52693.0407 310.7398 -88160.0444 -52503.8283 310.9624 -12797.5794 -473.2616 455799.0845 11.1553 11.7064 SMD 3494200 -13.3122 -3.15938 -29.067 0 0 -172.655 PRESSURE: 3494200 -11537.1 -69.8974 -15.6202 -69.8974 -11385.9 141.018 -9.69296 120.511 -13202.1 GPRESSURE: 3494200 1030.25 -43.3147 72.5911 60.5566 558.633 86.3133 2.04489 50.7378 -980.38 PRESSAVG: 3494200 744.7 -18.881 11.8632 -18.881 410.767 -18.4984 20.0458 -34.4659 -1117.83 GPRESSAVG: 3494200 733.591 -20.2826 15.9198 -25.007 402.258 -32.8274 27.2961 -24.7752 -1114.7 ENERGY: 3494200 6413.4640 12358.6818 4979.9654 248.1097 -113240.8513 1143.6819 1.1515 0.0000 35477.9774 -52617.8195 310.8360 -88095.7969 -52422.9414 311.5912 -12041.6970 202.8331 454754.6838 12.5464 7.0500 SMD 3494300 -13.3831 -2.88713 -29.2109 0 0 -123.015 PRESSURE: 3494300 -12008.1 260.578 84.3138 260.578 -11776.9 96.9954 92.6269 76.1074 -12545.3 GPRESSURE: 3494300 667.317 160.961 54.1926 81.9576 277.758 43.8367 90.2488 144.842 -621.723 PRESSAVG: 3494300 561.817 -84.6218 146.486 -84.6218 513.226 -54.3692 156.106 -73.3191 -1064.26 GPRESSAVG: 3494300 569.235 -82.05 144.681 -89.6814 517.263 -40.1958 154.227 -78.8607 -1074.71 ENERGY: 3494300 6369.7689 12261.6881 5045.0719 239.9297 -113140.8087 1144.0973 2.1425 0.0000 35457.5817 -52620.5286 310.6573 -88078.1102 -52428.1835 311.3398 -12110.0890 107.7841 454639.5379 3.5929 3.9307 SMD 3494400 -13.5031 -2.57348 -29.0072 0 0 -194.139 PRESSURE: 3494400 -11659 -74.4824 386.388 -74.4824 -11546.2 -92.7711 391.335 -116.299 -13209.3 GPRESSURE: 3494400 270.778 -20.1393 263.844 -236.33 -29.3749 -86.0268 274.619 -11.2709 -1674.52 PRESSAVG: 3494400 603.523 -34.9758 78.3584 -34.9758 429.4 2.18705 81.963 -21.9165 -991.884 GPRESSAVG: 3494400 601.314 -39.6019 80.0967 -34.3086 430.911 2.32488 82.7403 -24.2145 -995.051 ENERGY: 3494400 6446.6432 12505.8458 4977.6896 242.9282 -113268.7827 1172.6353 1.6810 0.0000 35300.4828 -52620.8768 309.2809 -87921.3596 -52432.2679 311.1722 -12138.1528 -477.7041 456122.1284 13.6799 12.3912 SMD 3494500 -13.3799 -2.37224 -28.8837 0 0 -237.38 PRESSURE: 3494500 -11366.7 -548.303 436.208 -548.303 -11810.3 -98.3639 445.844 -113.483 -12819.5 GPRESSURE: 3494500 686.418 -163.299 383.596 -254.968 425.306 -118.194 291.803 12.0865 -625.439 PRESSAVG: 3494500 810.732 -68.7689 132.905 -68.7689 347.968 -66.3298 138.695 -84.8158 -1112.57 GPRESSAVG: 3494500 802.927 -54.6516 143.047 -76.1765 356.452 -78.4493 138.713 -74.4524 -1098.15 ENERGY: 3494500 6417.8145 12246.9196 4999.6011 233.4573 -113388.2735 1353.5702 1.3994 0.0000 35503.6900 -52631.8213 311.0613 -88135.5113 -52446.6654 310.9206 -11998.8432 162.0950 455651.1199 15.3754 20.4101 SMD 3494600 -13.541 -2.30485 -29.0815 0 0 -169.002 PRESSURE: 3494600 -10678.8 0.822914 -11.9535 0.822914 -11089.1 109.462 -2.85068 98.2038 -12673.8 GPRESSURE: 3494600 1421.04 107.118 -16.6017 16.4357 1278.42 193.105 -28.0491 71.9449 -453.881 PRESSAVG: 3494600 653.511 -162.935 153.568 -162.935 431.64 -2.64022 164.521 -15.037 -1146.59 GPRESSAVG: 3494600 662.731 -172.798 134.001 -140.248 431.679 12.8918 163.783 -34.4349 -1147.46 ENERGY: 3494600 6368.5367 12344.3574 5003.8098 257.2571 -114111.8430 1832.0037 1.6724 0.0000 35528.6298 -52775.5761 311.2798 -88304.2058 -52586.2464 311.2994 -11480.5868 748.5270 454824.8711 -20.4809 -17.6845 SMD 3494700 -13.5432 -2.32649 -29.5958 0 -0 9.30673 PRESSURE: 3494700 -11772.5 -276.742 -59.3527 -276.742 -11839.8 -221.266 -53.8971 -227.969 -12617.6 GPRESSURE: 3494700 873.498 -160.881 148.658 -82.5366 643.2 -249.089 -13.5641 -87.6689 -492.819 PRESSAVG: 3494700 648.65 -30.2504 102.609 -30.2504 295.431 -72.5591 110.77 -80.5466 -1045.01 GPRESSAVG: 3494700 657.424 -40.2869 107.447 -49.6273 286.959 -79.1747 107.292 -67.403 -1047.38 ENERGY: 3494700 6416.0571 12233.8158 4971.9525 264.1136 -113862.8079 1580.0274 1.3286 0.0000 35558.0042 -52837.5087 311.5371 -88395.5130 -52645.7145 311.3836 -12076.6386 341.2929 455134.0941 -33.6442 -34.3312 SMD 3494800 -13.4883 -2.12479 -29.3169 0 0 -87.9291 PRESSURE: 3494800 -12320.3 -148.738 -65.5174 -148.738 -12992.6 -236.597 -57.2714 -249.854 -13316.8 GPRESSURE: 3494800 130.713 2.1968 -154.743 -52.835 -129.92 -7.99207 89.4551 -4.29016 -1277.33 PRESSAVG: 3494800 560.707 -84.718 64.4782 -84.718 408.71 -115.487 72.0864 -128.569 -915.43 GPRESSAVG: 3494800 556.739 -66.0797 63.1966 -76.1911 410.621 -118.049 85.6343 -127.12 -917.562 ENERGY: 3494800 6607.1000 12303.7032 4958.8980 239.4744 -113407.1076 1182.2778 1.2730 0.0000 35277.3714 -52837.0099 309.0784 -88114.3812 -52652.4717 310.4729 -12876.5716 -425.5127 455980.4361 17.9958 16.5993 SMD 3494900 -13.2 -2.19658 -29.5429 0 0 -9.76531 PRESSURE: 3494900 -11704 163.827 -95.1873 163.827 -11832.3 5.7252 -86.2769 -11.8075 -13642.3 GPRESSURE: 3494900 603.153 323.309 -79.1013 148.992 611.977 -8.50644 -349.438 -77.1456 -1558.48 PRESSAVG: 3494900 720.845 12.8184 -24.6189 12.8184 373.17 22.8228 -17.0491 7.33147 -971.839 GPRESSAVG: 3494900 707.389 4.21549 -20.7404 3.82006 370.443 18.7926 -22.3319 15.1917 -978.468 ENERGY: 3494900 6473.1116 12309.2209 5048.1473 223.4540 -113332.9521 1194.9302 0.9418 0.0000 35237.6578 -52845.4886 308.7304 -88083.1464 -52660.2632 309.8372 -12392.8627 -114.4501 456007.1255 40.7254 33.1214 SMD 3495000 -13.4339 -2.24447 -29.6558 0 -0 29.1117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3495000 -11536.6 -438.18 11.6789 -438.18 -11652.6 -186.558 22.225 -199.57 -12979.9 GPRESSURE: 3495000 768.078 -160.919 -117.348 -174.408 454.007 -225.256 -159.83 -224.151 -1067.42 PRESSAVG: 3495000 759.885 -88.1537 -52.122 -88.1537 350.587 -39.4049 -42.7927 -51.8708 -1159.02 GPRESSAVG: 3495000 763.725 -81.2817 -55.3415 -79.5946 349.834 -37.4487 -35.1337 -63.8665 -1155.85 TIMING: 3495000 CPU: 51316.9, 0.0229362/step Wall: 51316.9, 0.0229362/step, 23.9811 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3495000 6487.4656 12202.1940 5006.2022 237.7023 -113386.0093 1200.1426 0.8348 0.0000 35434.2122 -52817.2556 310.4525 -88251.4678 -52625.3005 309.9024 -12056.3805 51.5538 455992.0225 -16.1811 -14.0986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3495000 WRITING COORDINATES TO DCD FILE AT STEP 3495000 WRITING COORDINATES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART VELOCITIES SMD 3495100 -13.838 -2.33922 -29.6117 0 -0 13.4504 PRESSURE: 3495100 -11305.3 -211.733 -85.0862 -211.733 -11664.8 239.708 -75.4218 224.282 -13263.7 GPRESSURE: 3495100 979.337 -184.095 -196.266 -52.0423 421.005 349.451 -161.52 157.106 -1392.44 PRESSAVG: 3495100 777.944 -28.9007 3.0945 -28.9007 505.437 69.6948 13.6588 55.6583 -1187.76 GPRESSAVG: 3495100 785.047 -29.4022 12.303 -41.9212 495.364 74.7104 6.42774 57.9718 -1181.68 ENERGY: 3495100 6502.5157 12187.0740 5035.7390 250.8129 -113281.3365 1142.0254 0.9914 0.0000 35309.2597 -52852.9185 309.3578 -88162.1781 -52664.7395 310.1440 -12077.9178 2.6332 456308.3997 31.8743 32.9108 SMD 3495200 -13.8111 -2.58512 -29.4409 0 0 -46.2513 PRESSURE: 3495200 -11685.7 145.617 128.633 145.617 -11782.5 199.042 135.364 182.393 -13700.3 GPRESSURE: 3495200 487.743 153.325 100.307 258.928 421.189 272.184 -32.2097 275.04 -1515.6 PRESSAVG: 3495200 717.164 -34.5126 17.7135 -34.5126 407.644 44.6772 26.2155 29.7345 -1151.7 GPRESSAVG: 3495200 705.335 -42.0055 20.1831 -25.9379 423.635 47.067 27.2969 26.9418 -1155.9 ENERGY: 3495200 6428.5254 12253.4222 5037.3295 256.6607 -113540.6338 1131.7585 1.3628 0.0000 35579.5703 -52852.0045 311.7261 -88431.5747 -52666.1307 310.3325 -12389.5314 -202.2216 455940.2914 -8.9647 -8.9781 LDB: ============= START OF LOAD BALANCING ============== 51329.1 LDB: ============== END OF LOAD BALANCING =============== 51329.1 SMD 3495300 -13.0722 -2.07819 -29.1868 0 0 -134.866 PRESSURE: 3495300 -11506.3 -169.245 120.443 -169.245 -11918.5 -15.9509 125.986 -33.9383 -12973 GPRESSURE: 3495300 843.075 82.0745 -47.227 -75.4538 194.342 171.985 204.29 37.3408 -1073.4 PRESSAVG: 3495300 658.58 -11.5804 67.3697 -11.5804 388.714 29.0731 75.8634 15.5613 -1012.94 GPRESSAVG: 3495300 663.396 -11.1907 43.3601 -15.9704 387.888 35.0712 70.1363 -0.536429 -1015.2 ENERGY: 3495300 6468.8875 12332.3218 5058.8688 257.1177 -113541.1801 1289.4022 1.0078 0.0000 35380.4527 -52753.1216 309.9815 -88133.5743 -52568.7143 310.8919 -12132.6073 -11.9948 456365.7399 11.4507 12.0289 LDB: ============= START OF LOAD BALANCING ============== 51331.5 LDB: TIME 51331.5 LOAD: AVG 1.50924 MAX 1.551 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22563 LDB: TIME 51331.5 LOAD: AVG 1.50924 MAX 1.551 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22563 LDB: ============== END OF LOAD BALANCING =============== 51331.5 SMD 3495400 -13.2268 -1.93668 -29.6415 0 -0 22.7612 PRESSURE: 3495400 -11571.5 73.459 -239.377 73.459 -11623.8 189.005 -229.718 167.345 -12838.1 GPRESSURE: 3495400 854.488 86.1027 -103.704 67.534 734.829 -90.8618 12.7446 71.6561 -743.989 PRESSAVG: 3495400 721.615 -63.2153 -43.8368 -63.2153 331.25 44.8526 -36.4023 23.1595 -1058.32 GPRESSAVG: 3495400 726.246 -57.8665 -42.0787 -58.1708 329.806 38.3189 -27.0458 31.3305 -1050.57 ENERGY: 3495400 6409.7481 12400.4102 5005.4573 256.0372 -113789.7697 1261.4100 1.5985 0.0000 35696.9735 -52758.1350 312.7547 -88455.1086 -52567.8847 311.4994 -12011.1114 281.7759 455572.5238 -1.8190 1.8284 SMD 3495500 -12.9457 -1.66888 -29.4677 0 0 -37.9725 PRESSURE: 3495500 -11583.7 208.668 280.852 208.668 -12765.6 271.584 298.194 234.966 -13550.2 GPRESSURE: 3495500 668.17 -1.05469 71.6536 280.42 48.9983 62.6431 77.0549 -96.8838 -1798.32 PRESSAVG: 3495500 583.397 84.4773 4.90302 84.4773 413.535 131.687 19.1152 99.4437 -1018.42 GPRESSAVG: 3495500 579.475 85.2203 19.4589 91.1451 414.235 122.849 4.87149 110.58 -1018.27 ENERGY: 3495500 6410.3052 12324.4442 4982.6812 268.2190 -113263.4801 941.5737 1.3759 0.0000 35612.4098 -52722.4712 312.0138 -88334.8810 -52531.3630 311.5002 -12633.1341 -360.3825 456095.7145 -7.1633 -8.1850 SMD 3495600 -12.9707 -1.69397 -29.2847 0 0 -101.907 PRESSURE: 3495600 -11541.9 -284.219 351.634 -284.219 -11474.3 43.5302 360.461 12.211 -13058.1 GPRESSURE: 3495600 783.688 -321.376 94.2506 -162.82 881.857 -49.1407 -72.0986 -25.0204 -874.082 PRESSAVG: 3495600 655.944 -55.6356 72.9983 -55.6356 402.016 72.578 89.8398 24.1889 -1043.61 GPRESSAVG: 3495600 643.654 -63.7366 73.3216 -68.4395 407.848 73.8144 89.2549 20.3048 -1046.93 ENERGY: 3495600 6474.1121 12293.5140 5051.3572 263.3787 -113536.0715 1288.8846 1.1924 0.0000 35365.4696 -52798.1629 309.8502 -88163.6325 -52615.3779 311.1408 -12024.7726 263.8211 454774.9807 4.7847 1.5241 SMD 3495700 -12.8757 -1.74237 -29.5264 0 0 -18.2781 PRESSURE: 3495700 -11857.6 -5.15191 -166.336 -5.15191 -11755.7 -143.192 -170.069 -163.226 -12845.3 GPRESSURE: 3495700 489.157 145.15 -149.982 4.40149 609.629 20.0303 -178.567 53.7625 -899.281 PRESSAVG: 3495700 659.055 -139.131 47.7046 -139.131 545.467 23.5638 52.0538 -2.70267 -1163.36 GPRESSAVG: 3495700 673.015 -122.708 42.0211 -141.847 537.445 20.6142 57.7037 3.06413 -1164.88 ENERGY: 3495700 6415.5798 12208.8340 5036.8638 244.7516 -113374.6529 1235.8607 0.8792 0.0000 35425.2254 -52806.6583 310.3738 -88231.8837 -52621.2068 310.4749 -12152.8391 66.5015 454667.1529 13.7202 15.1919 SMD 3495800 -12.7497 -1.47592 -29.5955 0 -0 5.37241 PRESSURE: 3495800 -11181.3 -107.561 413.481 -107.561 -11654.7 151.715 431.042 73.8068 -12886 GPRESSURE: 3495800 904.986 179.755 304.126 105.656 588.692 68.857 240.427 43.8289 -848.216 PRESSAVG: 3495800 706.024 -27.2005 100.526 -27.2005 414.191 -37.307 108.109 -74.6161 -1154.74 GPRESSAVG: 3495800 706.003 -43.3849 105.177 -14.7772 419.015 -28.7879 117.527 -80.2259 -1154.34 ENERGY: 3495800 6445.3339 12231.1106 5053.0308 238.9747 -113618.9945 1489.4695 0.9482 0.0000 35410.1629 -52749.9638 310.2418 -88160.1267 -52560.6813 310.2145 -11907.3589 215.1538 455103.1644 -11.5092 -9.7730 SMD 3495900 -12.6244 -2.09478 -29.966 0 -0 133.74 PRESSURE: 3495900 -12088.8 146.762 163.772 146.762 -12265.6 68.9799 159.02 42.4203 -13348.7 GPRESSURE: 3495900 393.211 107.405 -87.6946 10.7693 49.2254 -142.058 178.034 105.178 -1633.82 PRESSAVG: 3495900 667.968 -71.8254 113.277 -71.8254 435.244 74.1489 111.72 41.3664 -1026.67 GPRESSAVG: 3495900 671.586 -69.1739 104.626 -72.6364 434.791 71.7638 114.826 42.96 -1032.91 ENERGY: 3495900 6472.1648 12280.3061 4992.3163 249.8307 -113021.2616 856.2941 2.0747 0.0000 35407.6575 -52760.6174 310.2199 -88168.2749 -52571.5504 310.9408 -12567.6919 -397.1280 456711.5000 25.5129 24.4883 SMD 3496000 -12.3245 -1.47632 -29.4517 0 0 -45.2509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3496000 -11477.7 -356.571 27.9415 -356.571 -11823.2 54.2744 18.1574 9.34336 -13258.1 GPRESSURE: 3496000 838.009 -277.767 24.3971 -165.555 515.103 41.8583 7.53682 106.361 -1407.95 PRESSAVG: 3496000 597.83 -18.5592 83.4611 -18.5592 465.243 58.7738 78.9721 19.9465 -1058.17 GPRESSAVG: 3496000 597.747 -15.6373 84.2305 -15.3885 459.735 58.5862 69.8943 15.0274 -1054.5 TIMING: 3496000 CPU: 51339.9, 0.0230073/step Wall: 51339.9, 0.0230073/step, 24.049 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3496000 6461.9182 12358.1543 5031.2462 247.9395 -113373.9449 1287.3606 3.0295 0.0000 35178.5389 -52805.7577 308.2125 -87984.2965 -52619.9722 310.4353 -12186.3520 -18.2803 455969.4454 1.6355 0.9951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3496000 WRITING COORDINATES TO DCD FILE AT STEP 3496000 WRITING COORDINATES TO RESTART FILE AT STEP 3496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3496000 FINISHED WRITING RESTART VELOCITIES SMD 3496100 -12.8924 -1.65735 -29.4894 0 0 -32.5028 PRESSURE: 3496100 -12463.2 -320.299 -124.032 -320.299 -12301.6 -143.35 -126.423 -186.405 -13266.4 GPRESSURE: 3496100 76.5692 -158.134 -103.704 -386.414 36.6684 -307.395 107.076 -239.494 -1492.4 PRESSAVG: 3496100 546.263 -62.6159 97.3616 -62.6159 416.237 -79.7308 89.6789 -114.985 -1063.71 GPRESSAVG: 3496100 544.141 -68.0355 99.5645 -68.7231 420.438 -84.2532 90.9635 -115.278 -1061.07 ENERGY: 3496100 6475.7376 12201.5168 5020.2178 227.8468 -113243.5053 1109.2433 2.7791 0.0000 35296.6239 -52909.5399 309.2471 -88206.1638 -52727.8974 309.7073 -12677.0799 -459.7198 457129.9369 -33.7357 -32.1629 SMD 3496200 -13.0189 -1.77058 -29.5669 0 0 -5.92899 PRESSURE: 3496200 -11179 110.974 -240.546 110.974 -11666.3 19.573 -241.014 -15.0801 -11959.9 GPRESSURE: 3496200 1340.61 85.5261 -63.8264 54.4022 781.306 -160.357 -283.088 -165.615 -22.0169 PRESSAVG: 3496200 641.647 -41.4093 48.9134 -41.4093 372.345 -3.58674 46.6049 -39.1425 -1051.76 GPRESSAVG: 3496200 645.102 -33.1795 51.5406 -29.3515 366.196 -5.56989 50.8623 -37.3775 -1053.92 ENERGY: 3496200 6226.2678 12179.4116 5006.5016 252.9192 -113852.3255 1656.5698 3.6740 0.0000 35523.7762 -53003.2053 311.2372 -88526.9815 -52816.6242 309.4734 -11601.7334 699.9676 456140.6647 -12.5881 -14.2088 SMD 3496300 -12.8533 -1.96765 -29.7824 0 -0 68.5865 PRESSURE: 3496300 -11834 -174.283 -31.0062 -174.283 -12022.9 266.088 -29.569 252.906 -12930.3 GPRESSURE: 3496300 359.916 -277.022 -17.223 -81.2081 -139.613 196.427 131.355 81.6939 -1028.51 PRESSAVG: 3496300 637.327 -15.4659 79.931 -15.4659 292.764 54.9732 80.3157 26.3203 -902.174 GPRESSAVG: 3496300 626.605 -9.41083 74.8976 -27.9003 286.349 59.7781 70.8338 36.8055 -898.612 ENERGY: 3496300 6393.1269 12223.0798 4978.5278 264.1430 -113109.1115 1133.0581 2.2724 0.0000 35089.8535 -53025.0499 307.4355 -88114.9034 -52839.0279 309.4360 -12262.4363 -269.4022 458247.5631 9.3056 4.7807 SMD 3496400 -12.4793 -2.02455 -29.8406 0 -0 88.442 PRESSURE: 3496400 -11173.9 34.3998 191.08 34.3998 -11741 -51.981 185.61 -64.0735 -12545.6 GPRESSURE: 3496400 748.804 -119.05 50.1504 120.043 456.993 -8.55414 220.209 9.9152 -694.539 PRESSAVG: 3496400 633.341 -39.8355 86.2378 -39.8355 286.248 89.4162 83.625 77.3505 -1008.09 GPRESSAVG: 3496400 634.211 -39.0357 94.265 -45.3359 292.873 82.5819 81.1677 65.9626 -1008.91 ENERGY: 3496400 6394.0964 12141.1032 4897.8358 253.6019 -113230.4205 1302.2760 0.9597 0.0000 35178.8474 -53061.7003 308.2152 -88240.5477 -52873.8853 307.7140 -11820.1626 170.4196 457004.7892 -29.4991 -27.2743 SMD 3496500 -12.4191 -2.16605 -29.9042 0 -0 110.191 PRESSURE: 3496500 -11410.7 -43.8468 366.2 -43.8468 -11629.9 -89.8345 367.21 -98.0914 -12724.2 GPRESSURE: 3496500 787.278 19.6595 340.343 56.021 429.261 -17.9389 152.849 -13.1743 -940.117 PRESSAVG: 3496500 688.457 3.9615 10.3074 3.9615 316.939 58.0591 7.55229 45.4552 -967.875 GPRESSAVG: 3496500 697.088 1.2357 7.19375 9.16243 323.079 70.7573 14.2122 60.4097 -964.824 ENERGY: 3496500 6279.9210 12155.7015 4993.1571 248.6871 -113095.2417 1128.6330 0.8516 0.0000 35255.9152 -53032.3752 308.8904 -88288.2904 -52849.3003 308.9767 -11921.5737 92.1403 456266.0871 12.5069 18.4477 SMD 3496600 -12.3335 -2.01456 -29.8862 0 -0 103.61 PRESSURE: 3496600 -12190.8 90.9166 227.002 90.9166 -11071.5 33.033 230.377 29.1152 -13125.5 GPRESSURE: 3496600 574.892 90.3691 270.308 15.6333 1064.63 -64.95 161.3 70.3643 -997.968 PRESSAVG: 3496600 489.003 62.6856 12.7467 62.6856 429.624 116.374 15.5872 107.899 -922.35 GPRESSAVG: 3496600 495.117 58.5666 13.5315 66.6329 423.5 112.003 16.5187 92.6684 -928.176 ENERGY: 3496600 6410.9493 12155.9025 4996.2491 247.6729 -113550.2523 1395.7843 1.1080 0.0000 35313.8657 -53028.7205 309.3981 -88342.5862 -52843.9572 309.2281 -12129.2640 213.8520 455870.3122 -1.2412 -3.1863 SMD 3496700 -12.4058 -1.62325 -29.8057 0 -0 75.2965 PRESSURE: 3496700 -11907.4 -207 160.597 -207 -12489.9 250.275 166.042 233.827 -13232.2 GPRESSURE: 3496700 497.791 -139.293 74.5121 -14.6539 208.401 43.2498 6.70608 42.8402 -1129.35 PRESSAVG: 3496700 585.003 0.752746 62.9411 0.752746 531.922 44.516 65.4386 34.8071 -1094.29 GPRESSAVG: 3496700 576.163 1.31603 59.9852 1.12105 540.631 50.0888 67.4536 41.3543 -1095.88 ENERGY: 3496700 6441.2410 12192.2044 4968.7097 241.7157 -113409.0990 1212.3193 1.8675 0.0000 35290.9499 -53060.0914 309.1974 -88351.0414 -52874.4027 310.1512 -12543.1713 -141.0527 456010.3438 7.5450 6.9721 SMD 3496800 -12.6396 -1.83143 -29.4976 0 0 -32.088 PRESSURE: 3496800 -12080.7 -265.538 -189.519 -265.538 -12030.9 127.566 -183.382 118.115 -13937.3 GPRESSURE: 3496800 399.401 -28.815 11.557 -179.232 -35.4854 101.127 -73.7262 -106.381 -1818.62 PRESSAVG: 3496800 715.184 3.07503 42.1419 3.07503 430.279 94.1544 48.0032 80.1402 -1129.59 GPRESSAVG: 3496800 717.85 -5.55404 46.4702 6.26069 422.411 79.9742 51.5691 81.1382 -1122.64 ENERGY: 3496800 6495.0999 12072.1535 5027.8131 266.4085 -113423.6255 1269.0432 1.1908 0.0000 35239.7003 -53052.2162 308.7483 -88291.9166 -52870.5976 309.8936 -12682.9633 -484.9012 456201.5452 5.2901 5.8745 SMD 3496900 -12.9514 -2.11384 -29.6057 0 -0 5.10595 PRESSURE: 3496900 -12071.2 -13.8699 168.162 -13.8699 -11655.8 -231.001 166.363 -235.71 -13092.6 GPRESSURE: 3496900 538.347 29.9421 210.24 -50.1349 532.735 -104.19 260.23 -135.927 -882.854 PRESSAVG: 3496900 692.34 -3.46695 -11.9453 -3.46695 448.85 19.6664 -10.48 13.8063 -1122.27 GPRESSAVG: 3496900 688.71 3.96411 -17.8438 -5.26171 443.99 25.269 -10.9647 13.6144 -1119.31 ENERGY: 3496900 6397.0382 12250.1233 5058.1490 258.7183 -113508.7876 1241.0840 1.6177 0.0000 35125.4032 -53176.6539 307.7469 -88302.0571 -52991.6233 309.5670 -12273.1874 62.7426 455530.9261 6.3062 4.4625 SMD 3497000 -13.1523 -2.11443 -29.537 0 0 -19.1179 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3497000 -11538.3 341.45 239.157 341.45 -11415.2 90.8116 235.353 94.6005 -12758.1 GPRESSURE: 3497000 1090.29 141.143 104.27 -14.9542 1003.5 122.056 281.331 12.1641 -522.37 PRESSAVG: 3497000 722.372 29.584 64.1082 29.584 423.439 -48.9603 59.3415 -44.4708 -1156.39 GPRESSAVG: 3497000 717.292 21.1019 71.5834 11.4758 425.277 -45.1321 61.7405 -52.284 -1164.06 TIMING: 3497000 CPU: 51362.9, 0.0229322/step Wall: 51362.9, 0.0229322/step, 23.9641 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3497000 6452.5628 12059.0265 5033.8734 253.4906 -113883.2774 1619.6049 1.0685 0.0000 35204.1063 -53259.5444 308.4365 -88463.6507 -53076.3079 308.4474 -11903.8593 523.8054 454133.1914 -3.5264 -7.1645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3497000 WRITING COORDINATES TO DCD FILE AT STEP 3497000 WRITING COORDINATES TO RESTART FILE AT STEP 3497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3497000 FINISHED WRITING RESTART VELOCITIES SMD 3497100 -12.4253 -2.51669 -29.6252 0 -0 11.1756 PRESSURE: 3497100 -11835.3 -17.2267 149.336 -17.2267 -11449.7 -141.444 143.386 -145.921 -12845.5 GPRESSURE: 3497100 478.461 -100.64 130.606 151.943 496.614 -71.7562 267.04 -124.175 -938.263 PRESSAVG: 3497100 615.06 -49.8536 9.25223 -49.8536 539.155 -3.67725 4.66601 -5.91343 -1155.04 GPRESSAVG: 3497100 615.973 -47.636 6.88801 -31.2517 541.704 -5.48598 -1.60626 1.45718 -1157.12 ENERGY: 3497100 6395.4787 12116.3366 4951.9728 259.8862 -113595.8039 1249.7835 0.8401 0.0000 35348.5212 -53272.9849 309.7018 -88621.5061 -53084.7359 309.1270 -12043.4980 12.2707 454685.3672 -0.2737 0.1862 SMD 3497200 -12.5739 -2.66551 -29.558 0 0 -12.511 PRESSURE: 3497200 -11267.6 -41.6641 -212.838 -41.6641 -11299.4 -302.971 -220.488 -315.011 -12876.5 GPRESSURE: 3497200 831.11 -56.1222 -137.622 -137.933 434.009 -216.898 44.1649 -242.854 -1101.76 PRESSAVG: 3497200 664.678 9.58948 -15.3341 9.58948 412.431 -62.8078 -22.9827 -72.2075 -1119.13 GPRESSAVG: 3497200 664.986 15.0504 -11.943 5.7656 412.71 -64.4486 -17.0488 -64.0768 -1114.44 ENERGY: 3497200 6413.6761 12240.5921 5002.8500 234.8199 -113231.1141 1123.0836 0.7452 0.0000 34929.7977 -53285.5497 306.0332 -88215.3473 -53100.4308 308.3427 -11814.4999 54.4541 455773.3126 -14.0064 -12.2464 SMD 3497300 -12.7529 -2.25298 -29.6443 0 -0 17.1111 PRESSURE: 3497300 -11801.3 8.95136 -37.746 8.95136 -11926.7 97.8157 -38.0315 91.2258 -12461.9 GPRESSURE: 3497300 580.978 108.15 0.378053 -226.893 168.673 -13.9014 47.063 -108.04 -702.384 PRESSAVG: 3497300 796.503 90.6999 11.1907 90.6999 352.166 75.1848 10.3633 67.5694 -1169.47 GPRESSAVG: 3497300 795.277 90.4256 10.6047 84.442 369.148 61.2825 3.77016 67.0334 -1175.46 ENERGY: 3497300 6402.3839 12152.2902 4940.9378 249.1314 -113517.8389 1180.2957 0.2292 0.0000 35294.2387 -53298.3319 309.2262 -88592.5705 -53101.9618 307.5838 -12063.3215 15.7557 455517.4437 -6.9334 -3.6779 SMD 3497400 -12.6331 -1.8847 -29.6 0 -0 1.38956 PRESSURE: 3497400 -11475.9 46.952 -1.25536 46.952 -11987.7 -150.64 1.83342 -164.913 -13036.8 GPRESSURE: 3497400 751.003 23.2346 67.9011 10.5203 468.342 -161.788 64.1946 -85.9311 -950.982 PRESSAVG: 3497400 694.73 32.2325 100.858 32.2325 484.053 -44.1691 101.685 -52.8693 -1146.52 GPRESSAVG: 3497400 697.164 35.5675 102.495 36.4994 471.886 -33.5432 100.96 -51.9769 -1135.95 ENERGY: 3497400 6422.4961 12219.6672 4941.2739 244.6057 -113336.1204 1185.8891 0.5923 0.0000 35165.2938 -53156.3023 308.0964 -88321.5960 -52971.5214 308.7623 -12166.8197 89.4545 455413.7969 10.7554 11.0332 SMD 3497500 -13.0275 -1.6126 -29.8455 0 -0 86.3338 PRESSURE: 3497500 -12292.2 -10.6072 209.079 -10.6072 -12495.5 -390.563 214.806 -422.019 -13472.8 GPRESSURE: 3497500 85.9499 -2.83236 72.2284 60.1613 -112.44 -89.4925 210.989 -94.3187 -1332.98 PRESSAVG: 3497500 738.039 -33.4214 -55.4255 -33.4214 366.59 0.512229 -53.9443 -21.046 -1100.78 GPRESSAVG: 3497500 743.683 -38.5266 -67.5058 -27.6107 368.249 6.78444 -40.5496 -23.2838 -1099.87 ENERGY: 3497500 6429.2573 12233.1840 5009.1975 252.8310 -113272.0018 939.3386 0.5793 0.0000 35195.5670 -53212.0470 308.3617 -88407.6140 -53024.7774 308.1957 -12753.5130 -453.1561 455445.1240 1.2839 4.0201 SMD 3497600 -13.0438 -1.68723 -30.0093 0 -0 142.89 PRESSURE: 3497600 -11766.2 -25.9312 -191.891 -25.9312 -12726.6 333.678 -193.502 324.352 -13613 GPRESSURE: 3497600 415.89 -53.5534 -147.965 -10.8443 -247.828 279.06 -184.125 218.36 -1254.5 PRESSAVG: 3497600 824.064 81.2935 16.3316 81.2935 353.591 -29.248 16.5628 -47.1409 -1157.75 GPRESSAVG: 3497600 816.11 81.8473 19.9319 76.8659 352.225 -24.3087 -2.16141 -57.9794 -1160.69 ENERGY: 3497600 6368.8788 12239.4005 5039.1367 241.7667 -113566.6797 1107.4218 0.7514 0.0000 35331.4594 -53237.8644 309.5523 -88569.3238 -53050.8136 308.9880 -12701.9333 -362.1454 454832.4813 6.6332 2.5484 SMD 3497700 -12.9344 -1.85422 -29.7827 0 -0 63.8123 PRESSURE: 3497700 -11107.4 52.7235 -96.5464 52.7235 -11800.6 134.739 -94.1303 115.369 -13287.9 GPRESSURE: 3497700 947.388 -94.4891 -157.756 124.592 409.025 -84.8753 63.7296 -25.7624 -1041.03 PRESSAVG: 3497700 806.268 -47.3596 -50.9015 -47.3596 330.949 99.2414 -42.9042 60.655 -1152.7 GPRESSAVG: 3497700 809.741 -48.7381 -56.2751 -51.1606 329.433 94.9298 -32.6339 63.2182 -1159.14 ENERGY: 3497700 6417.1077 12122.8776 5031.0277 246.9719 -113241.9896 1076.2887 0.8500 0.0000 35122.3155 -53224.5505 307.7199 -88346.8660 -53041.5530 308.6959 -12065.2871 105.1261 454404.0845 -5.1598 -6.6570 SMD 3497800 -12.9011 -2.07147 -29.5891 0 0 -3.78513 PRESSURE: 3497800 -10943.2 56.8535 79.356 56.8535 -11403.3 54.4797 74.3422 25.3646 -13154.8 GPRESSURE: 3497800 1287.73 -38.9472 23.0154 41.2504 773.478 -10.2427 81.1841 -24.3913 -968.681 PRESSAVG: 3497800 718.739 2.10004 56.3607 2.10004 332.26 22.4448 55.7679 0.539115 -1144.81 GPRESSAVG: 3497800 725.768 -1.66619 69.4553 7.45314 329.459 20.7543 40.628 1.80293 -1143.53 ENERGY: 3497800 6383.9905 12202.2599 4995.0466 233.5038 -113420.3979 1242.0391 1.7834 0.0000 35122.7989 -53238.9759 307.7241 -88361.7748 -53050.4622 308.2913 -11833.7609 364.1749 454740.5444 -31.2708 -29.4332 SMD 3497900 -13.1255 -2.09554 -29.8482 0 -0 85.8619 PRESSURE: 3497900 -11158.8 -60.805 240.602 -60.805 -12040.4 50.0516 238.542 23.1475 -13733 GPRESSURE: 3497900 1011.04 -66.3337 39.5205 -54.0347 358.675 34.9735 62.1495 82.0708 -1473.36 PRESSAVG: 3497900 715.861 109.025 -30.483 109.025 405.869 -25.0064 -33.9383 -54.3105 -1156.35 GPRESSAVG: 3497900 697.264 115.398 -31.4741 102.161 415.439 -24.0568 -21.2214 -40.7736 -1148.41 ENERGY: 3497900 6313.2454 12200.8144 4970.2485 252.8194 -113280.1032 1153.0156 1.6699 0.0000 35136.8115 -53251.4784 307.8469 -88388.2900 -53063.3352 307.5608 -12310.7267 -34.5477 454963.2027 -11.5384 -11.9037 SMD 3498000 -13.0541 -1.94338 -29.8412 0 -0 83.1014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3498000 -11500.3 128.062 -61.2575 128.062 -11352.3 -365.67 -67.7042 -391.662 -12854 GPRESSURE: 3498000 1057.64 65.8537 -161.089 -2.86355 802.699 -129.183 -120.401 -191.92 -567.959 PRESSAVG: 3498000 749.104 153.478 -37.5032 153.478 413.832 27.0729 -41.3756 2.89332 -1183.72 GPRESSAVG: 3498000 767.682 145.206 -43.2523 157.444 402.411 26.3764 -34.1801 -6.30488 -1188.58 TIMING: 3498000 CPU: 51385.8, 0.0229245/step Wall: 51385.8, 0.0229245/step, 23.9497 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3498000 6405.3749 12223.0629 5006.5941 238.8588 -113635.3910 1430.9846 2.0432 0.0000 35182.1087 -53146.3638 308.2438 -88328.4725 -52961.3910 308.5003 -11902.2104 430.7919 453510.9263 -6.9269 -6.1608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3498000 WRITING COORDINATES TO DCD FILE AT STEP 3498000 WRITING COORDINATES TO RESTART FILE AT STEP 3498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3498000 FINISHED WRITING RESTART VELOCITIES SMD 3498100 -12.8301 -2.3462 -29.6736 0 -0 24.5178 PRESSURE: 3498100 -11913.5 245.443 -225.736 245.443 -11635.5 27.8942 -231.273 7.30537 -12678.9 GPRESSURE: 3498100 879.764 153.424 -289.526 248.674 633.48 116.165 -24.4226 269.037 -585.793 PRESSAVG: 3498100 656.757 214.545 98.4787 214.545 411.108 -47.0477 93.8898 -66.3495 -1089.82 GPRESSAVG: 3498100 661.791 215.478 100.557 208.592 403.992 -46.9346 91.1646 -68.4864 -1088.95 ENERGY: 3498100 6343.8731 12135.3652 4969.0275 233.7275 -113352.7036 1312.0567 1.3862 0.0000 35179.5842 -53177.6833 308.2216 -88357.2675 -52990.6790 308.2547 -12075.9843 309.1502 454830.1581 -7.3169 -7.7207 SMD 3498200 -12.751 -2.57638 -29.5583 0 0 -15.8847 PRESSURE: 3498200 -11725.8 166.292 164.848 166.292 -12278.6 -193.387 163.575 -213.677 -12718.1 GPRESSURE: 3498200 818.064 190.788 73.9378 112.773 498.174 -106.135 45.3541 -135.805 -758.244 PRESSAVG: 3498200 628.944 187.954 -25.36 187.954 394.206 91.6289 -29.7881 70.185 -1039.3 GPRESSAVG: 3498200 615.219 188.91 -26.7566 191.842 403.226 87.1899 -26.7699 65.198 -1039.24 ENERGY: 3498200 6386.4510 12173.9410 4955.1220 266.5366 -113586.2180 1503.6103 1.6507 0.0000 35140.4699 -53158.4364 307.8789 -88298.9064 -52983.0455 308.1412 -12240.8303 185.9979 454516.0825 -5.3842 -6.9313 SMD 3498300 -12.9232 -2.80476 -29.6328 0 -0 9.66054 PRESSURE: 3498300 -11557.3 213.178 344.71 213.178 -12032.5 -27.837 346.449 -46.0592 -12864.8 GPRESSURE: 3498300 517.535 229.627 359.36 268.239 7.15261 -71.2687 227.495 72.1054 -1200.14 PRESSAVG: 3498300 769.035 96.3481 171.926 96.3481 462.431 -7.21279 171.167 -25.7616 -1164.61 GPRESSAVG: 3498300 762.418 97.2766 169.08 94.7115 455.658 -10.1344 164.105 -19.6617 -1162.86 ENERGY: 3498300 6341.9840 12235.9089 4995.3517 250.2141 -113364.5416 1210.9299 1.6236 0.0000 35191.4722 -53137.0573 308.3258 -88328.5294 -52951.7085 308.5184 -12151.5299 -225.1508 455711.6138 22.2854 18.4051 SMD 3498400 -12.8788 -2.62143 -29.5517 0 0 -18.8798 PRESSURE: 3498400 -10888.3 336.744 187.496 336.744 -11737 186.665 190.221 163.817 -13106.9 GPRESSURE: 3498400 941.568 0.638609 163.528 217.445 504.756 72.9807 155.127 127.866 -1137.82 PRESSAVG: 3498400 831.578 169.875 212.591 169.875 273.195 11.1578 216.421 -8.60541 -1151.26 GPRESSAVG: 3498400 841.736 175.618 203.373 166.552 277.143 22.2624 217.719 -4.53858 -1145.75 ENERGY: 3498400 6375.5596 12158.2651 4928.4108 251.5877 -113149.0752 1113.1757 2.6099 0.0000 35242.0688 -53077.3975 308.7691 -88319.4663 -52896.4222 309.1063 -11910.7141 102.8361 455894.1267 -15.4941 -8.9585 SMD 3498500 -13.1901 -2.91392 -30.0266 0 -0 145.768 PRESSURE: 3498500 -10542.2 621.364 208.323 621.364 -11881.3 231.033 208.208 205.614 -13007.6 GPRESSURE: 3498500 1459.44 305.866 243.534 488.416 581.407 93.0356 135.002 67.359 -724.447 PRESSAVG: 3498500 708.629 203.384 80.5508 203.384 395.003 97.7281 81.3776 70.9791 -1118.52 GPRESSAVG: 3498500 707.45 191.344 87.9434 195.238 401.443 100.19 82.0831 60.838 -1123.26 ENERGY: 3498500 6324.6008 12166.0502 5001.8267 242.4996 -113694.1536 1441.9368 1.8793 0.0000 35425.1954 -53090.1649 310.3735 -88515.3603 -52905.9804 308.8794 -11810.3810 438.8002 454236.4110 -4.9621 -4.7886 SMD 3498600 -13.1988 -2.70261 -30.1455 0 -0 186.711 PRESSURE: 3498600 -12085.3 474.503 998.746 474.503 -12297.9 -242.098 1002.76 -258.567 -13912.6 GPRESSURE: 3498600 27.261 111.819 680.451 256.668 -162.85 -147.125 731.754 -137.611 -1692.08 PRESSAVG: 3498600 731.826 123.145 255.952 123.145 347.919 19.4885 258.194 0.914941 -1141.05 GPRESSAVG: 3498600 734.401 129.184 259.643 134.214 341.498 20.5461 258.993 2.32334 -1141.49 ENERGY: 3498600 6410.7207 12277.3516 4973.0884 239.7384 -113359.3006 1090.6616 1.4589 0.0000 35249.9634 -53116.3177 308.8383 -88366.2811 -52932.4487 309.4585 -12765.2584 -609.2216 455752.5732 -20.4366 -21.8645 SMD 3498700 -13.2497 -2.85693 -29.6645 0 -0 19.2953 PRESSURE: 3498700 -11318.9 74.031 136.277 74.031 -11610.5 321.198 147.082 304.629 -13302.4 GPRESSURE: 3498700 612.908 -145.115 294.418 -114.004 471.977 192.549 38.3976 303.086 -1171.14 PRESSAVG: 3498700 741.986 126.494 164.461 126.494 384.455 33.2393 173.907 17.6252 -1113.38 GPRESSAVG: 3498700 738.179 122.218 168.688 131.866 388.265 29.529 174.107 25.8711 -1111.13 ENERGY: 3498700 6267.9328 12119.8941 4958.6319 265.1557 -113149.0579 1023.5285 1.9353 0.0000 35378.0474 -53133.9322 309.9604 -88511.9796 -52941.4189 309.0044 -12077.2583 -28.7514 456705.9257 4.3521 5.1040 SMD 3498800 -13.3331 -2.92755 -29.726 0 -0 40.286 PRESSURE: 3498800 -11464 -21.223 455.864 -21.223 -12233.5 143.781 454.617 125.725 -13044.3 GPRESSURE: 3498800 985.441 78.0522 549.602 -16.9948 -158.153 35.656 351.148 226.68 -1054.76 PRESSAVG: 3498800 704.421 121.281 118.084 121.281 245.093 43.2964 122.361 23.2857 -1013.69 GPRESSAVG: 3498800 704.978 120.114 107.837 125.977 249.773 42.2266 129.214 17.9813 -1017.21 ENERGY: 3498800 6467.4408 12238.4518 4996.6302 264.9802 -113159.0184 1097.6237 2.0578 0.0000 35007.5814 -53084.2527 306.7147 -88091.8340 -52899.5119 308.7465 -12247.2577 -75.8222 456456.1676 -21.3932 -20.8203 SMD 3498900 -13.7694 -3.09134 -29.7505 0 -0 48.4535 PRESSURE: 3498900 -11351.4 -96.5969 451.897 -96.5969 -12251 -133.738 447.759 -143.152 -12883 GPRESSURE: 3498900 1083.04 -106.467 359.122 -12.5913 150.415 -87.7819 362.377 -143.426 -823.074 PRESSAVG: 3498900 919.484 77.6723 252.45 77.6723 200.519 -17.4758 249.723 -28.9714 -1087.13 GPRESSAVG: 3498900 922.455 81.5913 258.357 70.9066 188.372 -23.8684 235.054 -30.7553 -1095.36 ENERGY: 3498900 6510.2604 12192.3179 4979.1958 231.4597 -113367.9877 1307.4512 1.5584 0.0000 35007.4674 -53138.2769 306.7137 -88145.7443 -52962.4032 308.0801 -12161.8045 136.7937 456065.0891 10.9575 5.1557 SMD 3499000 -13.7201 -3.39127 -29.7361 0 -0 43.0971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3499000 -11129.2 570.23 -50.5087 570.23 -12188.6 148.712 -50.4573 139.348 -13307.9 GPRESSURE: 3499000 1037.03 355.731 34.6011 397.571 96.3879 201.674 63.3329 -125.577 -1252.52 PRESSAVG: 3499000 854.192 77.6296 107.48 77.6296 200.31 -14.8715 105.425 -26.0164 -1052.81 GPRESSAVG: 3499000 848.435 80.0603 108.569 78.5817 206.858 -9.31131 114.087 -22.5627 -1050.32 TIMING: 3499000 CPU: 51408.7, 0.0229301/step Wall: 51408.7, 0.0229301/step, 23.9492 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3499000 6389.0754 12147.1833 4939.5385 241.2242 -113261.3703 1113.9816 0.5136 0.0000 35330.7768 -53099.0768 309.5463 -88429.8536 -52912.6421 309.1036 -12208.5754 -39.7027 456768.1201 0.5638 1.6571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3499000 WRITING COORDINATES TO DCD FILE AT STEP 3499000 WRITING COORDINATES TO RESTART FILE AT STEP 3499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3499000 FINISHED WRITING RESTART VELOCITIES SMD 3499100 -14.0479 -3.47265 -29.7124 0 -0 34.5442 PRESSURE: 3499100 -10874.8 147.656 70.3838 147.656 -11990.9 36.3312 66.366 37.7713 -12348.8 GPRESSURE: 3499100 1385.98 262.524 27.1364 205.241 502.237 -108.075 82.4913 63.9826 -630.251 PRESSAVG: 3499100 880.084 168.245 -28.4939 168.245 60.9401 71.1692 -30.674 69.694 -996.12 GPRESSAVG: 3499100 875.297 157.965 -24.781 161.971 72.1248 81.373 -26.2347 64.2258 -990.69 ENERGY: 3499100 6407.8998 12205.2489 5019.9375 261.6112 -113434.6833 1288.7127 0.7214 0.0000 35246.0882 -53004.4635 308.8043 -88250.5517 -52823.5045 308.7326 -11738.1626 419.3232 455818.3590 -18.3653 -14.4227 SMD 3499200 -14.5077 -3.73203 -29.727 0 -0 39.2489 PRESSURE: 3499200 -11468.8 61.2357 -94.195 61.2357 -12396.9 -290.721 -94.4268 -306.059 -13275.6 GPRESSURE: 3499200 839.101 181.845 -273.123 102.743 -85.0545 -225.29 -211.09 -125.93 -1360.95 PRESSAVG: 3499200 915.645 63.2917 -58.7555 63.2917 114.784 -5.03105 -60.8402 -10.3565 -983.641 GPRESSAVG: 3499200 921.682 77.8556 -61.014 71.6157 109.35 -13.9025 -66.8852 0.370411 -984.859 ENERGY: 3499200 6381.0157 12202.6672 4963.5997 253.7728 -113356.9900 1112.1723 1.4105 0.0000 35475.7103 -52966.6415 310.8161 -88442.3518 -52781.3338 309.1918 -12380.4107 -202.3002 456275.1669 15.5962 15.3910 LDB: ============= START OF LOAD BALANCING ============== 51420.9 LDB: ============== END OF LOAD BALANCING =============== 51420.9 SMD 3499300 -14.474 -3.81368 -29.6953 0 -0 27.8959 PRESSURE: 3499300 -11331.3 166.242 -347.193 166.242 -11878.8 -189.59 -343.742 -212.772 -12949.8 GPRESSURE: 3499300 584.958 63.3404 -250.179 226.966 275.809 -141.078 -233.737 -76.6295 -1082.41 PRESSAVG: 3499300 741.734 66.9392 -35.5485 66.9392 276.492 34.8149 -34.1724 13.6789 -1086.58 GPRESSAVG: 3499300 738.856 57.6024 -29.6129 57.165 269.689 26.5148 -38.7198 18.6869 -1081.13 ENERGY: 3499300 6374.4564 12197.7461 5018.3029 234.9361 -112940.1265 1007.4910 1.6876 0.0000 35207.5676 -52897.9388 308.4668 -88105.5064 -52711.1431 308.9783 -12053.3201 -73.8804 457664.8219 -22.7847 -24.1963 LDB: ============= START OF LOAD BALANCING ============== 51423.2 LDB: TIME 51423.2 LOAD: AVG 1.5187 MAX 1.5503 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23484 LDB: TIME 51423.2 LOAD: AVG 1.5187 MAX 1.5503 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23484 LDB: ============== END OF LOAD BALANCING =============== 51423.2 SMD 3499400 -14.3238 -3.29792 -30.0167 0 -0 139.217 PRESSURE: 3499400 -11727.9 154.654 205.682 154.654 -12695.2 -114.084 200.749 -135.899 -13508.9 GPRESSURE: 3499400 492.944 77.4206 304.803 108.736 -366.601 -105.561 132.973 10.2742 -1686.64 PRESSAVG: 3499400 719.941 95.587 -16.9783 95.587 263.61 42.6321 -15.9335 19.61 -1028.12 GPRESSAVG: 3499400 720.921 103.437 -20.0715 99.9993 270.476 41.0587 -3.51818 10.1409 -1034.55 ENERGY: 3499400 6481.6725 12222.3482 4970.2109 251.9083 -113250.0396 1145.1863 1.2767 0.0000 35159.5261 -53017.9106 308.0459 -88177.4367 -52834.8437 309.0451 -12644.0200 -520.0998 457210.5488 -14.8565 -14.3857 SMD 3499500 -14.2716 -2.95302 -29.7737 0 -0 54.4471 PRESSURE: 3499500 -12217.2 -84.5831 316.67 -84.5831 -11893.6 68.1918 312.689 49.233 -13340.3 GPRESSURE: 3499500 345.023 -107.966 60.9261 39.1965 296.962 -9.66091 86.2702 71.4775 -1088.95 PRESSAVG: 3499500 747.803 80.3688 -0.317901 80.3688 469.757 -75.4215 -7.21934 -96.6137 -1099.99 GPRESSAVG: 3499500 752.048 68.1188 -1.45133 77.5562 459.576 -58.1381 -15.4469 -95.8838 -1099.24 ENERGY: 3499500 6376.8684 12199.8299 4946.8995 254.8584 -113193.6274 1138.1330 1.2267 0.0000 35240.1225 -53035.6891 308.7520 -88275.8116 -52852.3810 308.9264 -12483.6839 -148.9884 456010.6117 39.1882 37.4619 SMD 3499600 -14.3105 -3.15263 -29.2659 0 0 -122.328 PRESSURE: 3499600 -11468.9 -214.808 359.583 -214.808 -11457.2 114.832 355.604 98.3425 -13425.3 GPRESSURE: 3499600 930.368 -74.8851 275.911 -101.708 620.277 164.167 131.252 -59.9853 -1000.16 PRESSAVG: 3499600 732.075 86.5069 117.364 86.5069 381.333 -58.0556 113.835 -73.2579 -1115.17 GPRESSAVG: 3499600 727.351 95.8809 123.57 84.2812 382.321 -61.4139 107.221 -73.0046 -1108.68 ENERGY: 3499600 6309.3347 12294.5335 4959.1002 251.8044 -113274.7295 1233.4453 0.9545 0.0000 35182.3665 -53043.1904 308.2460 -88225.5569 -52848.0742 308.6553 -12117.1423 183.4948 456061.7494 -0.5865 0.3306 SMD 3499700 -14.3197 -3.38442 -29.264 0 0 -123.314 PRESSURE: 3499700 -10968.2 -70.9087 243.509 -70.9087 -11330.1 111.024 240.966 95.9399 -12711.6 GPRESSURE: 3499700 1056.79 199.819 164.607 46.0646 851.114 118.269 127.058 -64.5276 -783.972 PRESSAVG: 3499700 804.164 -12.8532 52.5524 -12.8532 346.69 -34.6313 50.5341 -51.0882 -1058.73 GPRESSAVG: 3499700 809.462 -25.2568 43.6679 -4.21147 351.318 -36.0262 57.0697 -57.2192 -1062.27 ENERGY: 3499700 6279.5809 12114.2189 5000.2687 260.0745 -113349.2411 1118.2616 0.5445 0.0000 35465.0744 -53111.2175 310.7229 -88576.2919 -52920.9672 309.4879 -11669.9831 374.6456 455020.8186 30.7078 32.8379 SMD 3499800 -14.3675 -3.45966 -29.7375 0 -0 40.8069 PRESSURE: 3499800 -11245.4 -558.555 353.372 -558.555 -11850.2 22.9301 349.87 7.03792 -13248 GPRESSURE: 3499800 950.334 -326.705 381.913 -488.658 483.264 -7.03368 261.432 77.8394 -848.129 PRESSAVG: 3499800 661.265 -39.225 91.2888 -39.225 362.909 30.1394 87.7926 18.6463 -1079.85 GPRESSAVG: 3499800 655.929 -24.7527 92.4574 -49.9555 366.254 24.3729 87.5371 18.8047 -1078.18 ENERGY: 3499800 6400.2070 12172.6320 4987.5058 251.0031 -113182.5257 1109.4246 1.0115 0.0000 35151.7064 -53109.0352 307.9774 -88260.7416 -52927.0171 308.7357 -12114.5383 195.1564 455747.4909 -18.5574 -18.6653 SMD 3499900 -14.4745 -3.42597 -30.0754 0 -0 157.854 PRESSURE: 3499900 -11004.4 246.732 -255.282 246.732 -12166.3 130.85 -265.367 107.351 -13007.4 GPRESSURE: 3499900 1054.8 283.216 -113.345 268.694 367.633 128.513 -229.325 177.291 -807.089 PRESSAVG: 3499900 722.212 106.625 62.5287 106.625 348.903 11.0095 56.6619 -10.3137 -1108.92 GPRESSAVG: 3499900 721.39 95.0463 66.5182 116.861 352.657 12.9181 56.1073 -2.13219 -1110.9 ENERGY: 3499900 6478.7779 12257.2420 4967.6022 258.0312 -113476.1830 1319.7608 2.1747 0.0000 35065.9099 -53126.6843 307.2257 -88192.5942 -52946.8081 308.7628 -12059.3872 205.1151 455623.1890 -12.6009 -12.2832 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3500000 -15.0091 -3.50947 -29.9769 0 -0 123.283 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3500000 -11715.2 79.4695 -302.329 79.4695 -11546.1 16.6306 -303.505 0.719407 -13313 GPRESSURE: 3500000 707.878 -119.961 -249.969 -32.3269 480.786 12.6396 -292.688 -21.1836 -1160.69 PRESSAVG: 3500000 766.312 54.561 -23.7358 54.561 422.552 12.9397 -31.3794 -8.15643 -1065.59 GPRESSAVG: 3500000 774.804 52.6803 -34.2654 53.8835 413.056 20.3323 -30.7808 -18.6326 -1067.55 TIMING: 3500000 CPU: 51431.7, 0.0229434/step Wall: 51431.7, 0.0229434/step, 23.9568 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500000 6360.7509 12248.2083 5009.8546 246.8515 -113389.8373 1078.5687 1.2704 0.0000 35338.4876 -53105.8452 309.6138 -88444.3328 -52915.1275 309.0418 -12191.4254 9.3243 456271.0149 41.0917 40.1020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500000 WRITING COORDINATES TO DCD FILE AT STEP 3500000 WRITING COORDINATES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART VELOCITIES SMD 3500100 -14.5896 -3.34366 -29.4478 0 0 -60.8639 PRESSURE: 3500100 -11899.7 -266.128 -92.0389 -266.128 -12186.4 -58.7979 -95.7123 -69.1091 -13472.5 GPRESSURE: 3500100 504.147 -154.134 35.7687 -146.434 31.0875 -66.5331 35.4019 -138.688 -1395.14 PRESSAVG: 3500100 740.811 17.4285 -8.7781 17.4285 318.488 27.355 -13.3502 15.459 -1065.33 GPRESSAVG: 3500100 744.151 27.7505 -9.20614 16.7072 312.949 13.908 -14.2554 17.3258 -1065.58 ENERGY: 3500100 6481.0322 12251.0839 5012.2244 258.0540 -113732.1831 1304.1445 0.6549 0.0000 35296.6947 -53128.2945 309.2477 -88424.9892 -52939.5634 309.6901 -12519.5208 -286.6361 455350.1475 -2.0120 -2.8265 SMD 3500200 -14.295 -3.63067 -29.2856 0 0 -117.569 PRESSURE: 3500200 -11742.5 -187.671 -159.515 -187.671 -11450.7 -40.6175 -163.026 -51.4463 -13132.3 GPRESSURE: 3500200 818.173 213.973 115.086 17.5885 750.03 -101.05 -34.0024 -36.2485 -938.259 PRESSAVG: 3500200 722.576 -42.3688 -53.6488 -42.3688 354.33 -40.0771 -53.8069 -47.377 -1104.12 GPRESSAVG: 3500200 716.831 -41.8804 -41.0326 -43.8911 359.74 -34.8531 -49.9422 -47.8875 -1107.07 ENERGY: 3500200 6386.2354 12229.8413 5058.4885 255.2668 -113634.6855 1283.4365 0.9754 0.0000 35179.7154 -53240.7263 308.2228 -88420.4417 -53050.2991 308.8890 -12108.5014 209.9816 455203.5261 -9.0704 -10.1659 SMD 3500300 -14.3739 -3.65564 -29.3427 0 0 -98.0858 PRESSURE: 3500300 -12371.4 -132.153 0.215187 -132.153 -11777.6 -470.045 -4.91329 -483.55 -14095.3 GPRESSURE: 3500300 -64.0297 -38.9157 -78.9931 -41.8408 108.386 -308.524 -24.1814 -186.125 -1703.54 PRESSAVG: 3500300 518.765 -19.5381 4.63464 -19.5381 542.892 -68.7972 -0.211473 -79.601 -1031.49 GPRESSAVG: 3500300 517.327 -15.2556 -6.92389 -22.7339 535.685 -65.4889 2.83611 -73.4326 -1023.8 ENERGY: 3500300 6386.1321 12147.0655 5043.6084 249.9197 -113124.3512 865.1252 1.1207 0.0000 35257.9924 -53173.3870 308.9086 -88431.3794 -52973.1154 308.9370 -12748.0840 -553.0613 456643.2344 10.0556 9.7388 SMD 3500400 -14.2992 -3.6728 -28.9227 0 0 -244.309 PRESSURE: 3500400 -11340.2 -80.0434 398.181 -80.0434 -11358.7 2.47454 393.776 -5.08682 -13086.1 GPRESSURE: 3500400 668.843 95.9548 378.963 248.919 97.1696 181.181 268.526 45.8806 -963.868 PRESSAVG: 3500400 580.429 -24.9852 24.5834 -24.9852 466.021 -18.9887 19.7988 -31.7464 -994.631 GPRESSAVG: 3500400 573.245 -35.7336 25.4182 -10.2972 478.712 -18.3828 14.8955 -34.6572 -1001.29 ENERGY: 3500400 6373.1637 12210.8375 5028.8909 259.1621 -113271.0090 1049.4566 0.8723 0.0000 35138.5532 -53210.0728 307.8621 -88348.6260 -53022.5697 308.8821 -11928.3367 -65.9517 456663.2908 17.2731 16.8888 SMD 3500500 -14.2844 -3.32664 -29.0624 0 0 -196.135 PRESSURE: 3500500 -11138.2 -196.225 -596.398 -196.225 -11742.5 201.354 -605.366 189.057 -12926.3 GPRESSURE: 3500500 817.695 -313.563 -229.91 -251.858 260.869 110.568 -398.736 172.599 -836.108 PRESSAVG: 3500500 612.622 30.7142 35.9238 30.7142 374.869 61.1347 28.4619 52.6688 -1008.68 GPRESSAVG: 3500500 626.125 27.8332 37.0024 15.1334 362.663 49.9281 36.0421 49.0675 -1005.88 ENERGY: 3500500 6409.6721 12161.1124 5009.2526 251.4029 -113450.5048 1147.2645 0.8561 0.0000 35255.4386 -53215.5057 308.8862 -88470.9443 -53022.0983 308.0693 -11935.6891 80.8186 455691.3672 -7.0642 -5.6966 SMD 3500600 -13.9785 -3.31416 -29.429 0 0 -69.1472 PRESSURE: 3500600 -11754.3 -157.341 -242.053 -157.341 -11952.8 -90.8178 -242.385 -103.446 -13731.7 GPRESSURE: 3500600 477.901 -71.165 -244.936 50.8178 205.42 -275.393 -162.312 -163.286 -1317.67 PRESSAVG: 3500600 644.388 28.233 -94.7798 28.233 469.17 20.7292 -98.7911 8.42627 -1098.38 GPRESSAVG: 3500600 640.963 35.3786 -91.2347 32.6592 476.792 28.6945 -108.293 5.62732 -1100.31 ENERGY: 3500600 6433.3298 12254.9020 4998.0119 259.7495 -113439.7125 1068.0923 0.4033 0.0000 35277.6151 -53147.6087 309.0805 -88425.2238 -52958.0911 308.7782 -12479.5914 -211.4504 455419.4343 5.0607 5.8154 SMD 3500700 -13.5964 -3.32157 -29.5961 0 0 -11.4158 PRESSURE: 3500700 -11772.3 356.892 268.622 356.892 -11519.3 161.945 275.818 161.801 -13117.7 GPRESSURE: 3500700 553.085 110.265 163.028 438.602 537.249 -29.9845 163.075 7.22497 -845.119 PRESSAVG: 3500700 639.658 153.197 163.297 153.197 319.375 75.9668 166.224 70.3956 -981.684 GPRESSAVG: 3500700 644.666 159.631 159.615 156.117 321.703 77.1236 177.289 78.5695 -985.937 ENERGY: 3500700 6462.1126 12195.6401 5006.3815 242.6758 -113520.3828 1265.2408 0.5374 0.0000 35130.0230 -53217.7715 307.7874 -88347.7945 -53036.0087 308.7903 -12136.4471 81.7385 455842.9849 -7.5502 -6.5230 SMD 3500800 -13.4467 -3.47997 -29.8807 0 -0 87.0916 PRESSURE: 3500800 -12010.2 -537.949 16.7167 -537.949 -11884.9 -520.503 11.9014 -528.218 -13118.2 GPRESSURE: 3500800 257.664 -495.637 78.8921 -421.027 443.406 -301.006 59.5415 -248.626 -1095.29 PRESSAVG: 3500800 651.962 68.7218 56.2326 68.7218 359.059 -93.184 57.1954 -96.533 -978.931 GPRESSAVG: 3500800 642.677 72.6676 55.1519 66.7927 357.385 -96.9032 48.7724 -95.1404 -974.227 ENERGY: 3500800 6600.2863 12211.8781 5031.4812 239.2578 -113531.5938 1346.0750 0.9090 0.0000 34860.9914 -53240.7150 305.4303 -88101.7064 -53062.8029 308.7091 -12337.7439 -131.4076 456006.7494 10.6969 8.6116 SMD 3500900 -12.9549 -3.58923 -29.906 0 -0 95.5181 PRESSURE: 3500900 -11604.8 293.708 -153.658 293.708 -11675.6 -246.497 -154.721 -257.161 -12816.4 GPRESSURE: 3500900 691.273 164.161 27.4049 80.9045 579.9 -160.106 -43.1987 -166 -626.575 PRESSAVG: 3500900 642.365 33.9839 -54.915 33.9839 332.706 -54.7031 -57.7246 -62.7582 -952.064 GPRESSAVG: 3500900 651.365 24.5981 -54.5326 37.744 333.39 -45.9829 -56.5689 -60.1053 -957.439 ENERGY: 3500900 6476.4568 12217.8374 5040.0735 244.1016 -113529.2496 1368.9047 1.0438 0.0000 34911.6119 -53269.2198 305.8738 -88180.8317 -53081.2989 307.9678 -12032.2781 214.8657 455735.3725 7.6689 9.1054 SMD 3501000 -12.313 -3.45247 -29.5719 0 0 -20.8715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3501000 -12346.7 69.2911 57.3642 69.2911 -11826.3 -46.363 59.6664 -52.7637 -13054.4 GPRESSURE: 3501000 108.056 75.1859 -12.2377 -33.0761 251.633 51.0544 227.638 147.883 -1196.98 PRESSAVG: 3501000 531.538 8.86218 62.5178 8.86218 361.166 -32.3619 63.3291 -42.7178 -958.089 GPRESSAVG: 3501000 537.487 10.9182 65.9307 0.539868 361.358 -38.0258 66.8536 -34.6043 -962.411 TIMING: 3501000 CPU: 51454.6, 0.0229795/step Wall: 51454.6, 0.0229795/step, 23.9881 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3501000 6449.6782 12246.2680 5001.5105 234.7924 -113209.5944 908.7683 0.7657 0.0000 35140.4406 -53227.3708 307.8787 -88367.8113 -53041.0374 308.0697 -12409.1363 -279.0971 456942.7503 -21.7951 -21.1886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3501000 WRITING COORDINATES TO DCD FILE AT STEP 3501000 WRITING COORDINATES TO RESTART FILE AT STEP 3501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3501000 FINISHED WRITING RESTART VELOCITIES SMD 3501100 -12.5844 -3.6243 -29.6115 0 0 -7.45957 PRESSURE: 3501100 -11547.5 -195.315 14.0658 -195.315 -11933.9 -166.821 15.1046 -177.56 -13146.2 GPRESSURE: 3501100 859.643 -139.367 29.3567 -162.582 698.642 137.462 67.2617 -40.6656 -915.327 PRESSAVG: 3501100 606.942 -32.8547 1.57983 -32.8547 249.033 18.0339 0.277568 6.85033 -816.21 GPRESSAVG: 3501100 598.758 -40.2159 -4.67336 -28.6928 249.923 14.309 1.30111 -2.66436 -814.72 ENERGY: 3501100 6375.3896 12183.3124 5069.2971 254.2896 -113729.6358 1395.0384 0.9702 0.0000 35273.6854 -53177.6531 309.0461 -88451.3385 -52983.5517 308.7924 -12209.1927 214.3193 455664.6176 13.2549 11.3203 SMD 3501200 -12.5299 -3.18013 -29.4449 0 0 -65.6778 PRESSURE: 3501200 -11750 140.002 -54.0793 140.002 -11641.4 -466.697 -49.2389 -481.951 -12905.7 GPRESSURE: 3501200 665.931 104.487 -8.87536 111.125 678.997 -279.778 32.0036 -444.175 -856.405 PRESSAVG: 3501200 573.299 -73.7232 63.6908 -73.7232 332.793 -58.6903 68.5111 -72.9894 -918.605 GPRESSAVG: 3501200 565.279 -63.9159 70.2381 -78.3122 337.996 -48.2863 59.3922 -76.166 -913.474 ENERGY: 3501200 6334.2432 12232.3019 4984.2902 230.6586 -113602.2733 1262.2685 1.7344 0.0000 35425.6892 -53131.0872 310.3779 -88556.7764 -52939.3363 309.4626 -12099.0350 162.8412 455742.0771 -4.1710 -3.3996 SMD 3501300 -12.3407 -3.03325 -29.2091 0 0 -147.957 PRESSURE: 3501300 -11490.2 -68.7666 -54.2833 -68.7666 -12095.2 -159.603 -47.8855 -172.609 -12841.9 GPRESSURE: 3501300 684.987 -15.2471 -17.5792 169.284 266.298 -65.3326 85.0022 -161.451 -1042.31 PRESSAVG: 3501300 542.266 -15.3443 -39.0967 -15.3443 470.412 -84.4433 -32.5964 -100.846 -941.346 GPRESSAVG: 3501300 547.869 -19.419 -43.8165 -3.06153 466.915 -98.2852 -26.5905 -96.6966 -949.05 ENERGY: 3501300 6508.2291 12245.2979 5056.0234 253.0357 -113266.8682 1065.5107 1.7723 0.0000 35043.3356 -53093.6636 307.0279 -88136.9992 -52913.6989 308.6972 -12142.4240 -30.3405 456343.5086 23.7773 21.9113 SMD 3501400 -12.2989 -3.07611 -29.8043 0 -0 58.4667 PRESSURE: 3501400 -11257.9 -107.865 -292.903 -107.865 -11928.6 470.917 -289.337 452.405 -13173.8 GPRESSURE: 3501400 916.269 67.1387 -147.657 235.122 633.75 309.585 -75.752 86.4023 -1183.88 PRESSAVG: 3501400 574.238 -65.0136 -11.3111 -65.0136 494.979 71.0023 -6.45027 55.0918 -1036.81 GPRESSAVG: 3501400 570.28 -51.6794 0.642623 -75.8701 493.827 71.0003 -4.66371 63.1911 -1024.53 ENERGY: 3501400 6443.7418 12278.2597 5003.9884 256.7012 -113537.7728 1307.0042 1.4387 0.0000 35095.0445 -53151.5943 307.4810 -88246.6387 -52974.9272 308.5419 -12120.0704 122.0471 455977.1282 10.8024 13.1909 SMD 3501500 -12.2194 -3.29529 -29.6662 0 -0 10.1607 PRESSURE: 3501500 -10883.6 -433.463 -250.548 -433.463 -11198.6 -58.1579 -247.066 -68.3787 -12739.6 GPRESSURE: 3501500 1052.87 -203.585 -71.5628 -123.414 910.443 19.3103 -82.6453 3.73134 -839.263 PRESSAVG: 3501500 609.55 -63.8924 1.51708 -63.8924 415.109 23.1279 4.96431 6.48251 -972.09 GPRESSAVG: 3501500 614.684 -79.7136 -6.96252 -65.6547 413.205 31.459 1.00976 -6.99421 -968.696 ENERGY: 3501500 6355.2994 12197.7702 4961.3101 232.9339 -113468.1963 1276.6579 0.7519 0.0000 35180.7732 -53262.6997 308.2321 -88443.4728 -53067.6709 308.0530 -11607.2572 374.6831 455085.9035 17.5229 19.7311 SMD 3501600 -12.3625 -3.47588 -29.803 0 -0 57.3166 PRESSURE: 3501600 -11826 -179.511 -50.9661 -179.511 -11793.6 -348.948 -42.9909 -341.604 -13197 GPRESSURE: 3501600 511.247 -68.929 53.8211 7.04854 603.295 -220.475 69.723 -262.891 -1007.3 PRESSAVG: 3501600 537.153 -41.2225 25.385 -41.2225 471.187 -98.4482 32.0056 -98.6138 -1029.35 GPRESSAVG: 3501600 545.435 -34.9765 20.5591 -49.477 470.965 -104.933 28.1967 -99.2481 -1037.6 ENERGY: 3501600 6485.9095 12116.7482 5059.9361 257.7878 -113476.6134 1322.2293 0.6648 0.0000 35063.4022 -53169.9355 307.2037 -88233.3377 -52984.6823 308.5826 -12272.1892 35.7471 455105.5251 -7.0051 -7.0678 SMD 3501700 -12.2247 -3.43005 -29.4888 0 0 -52.1772 PRESSURE: 3501700 -11763.5 -113.174 -171.647 -113.174 -11908.9 -413.78 -161.939 -410.446 -12472.5 GPRESSURE: 3501700 728.357 4.45103 -276.52 -104.752 841.517 -168.207 -148.494 -356.597 -450.427 PRESSAVG: 3501700 663.476 -126.945 -1.37234 -126.945 411.093 -145.66 8.18079 -139.361 -1052.23 GPRESSAVG: 3501700 654.784 -118.162 4.24445 -118.492 414.002 -146.38 11.3455 -134.589 -1048.1 ENERGY: 3501700 6329.3934 12298.5062 5018.6589 252.9756 -113652.3892 1282.4408 0.9080 0.0000 35370.6633 -53098.8430 309.8958 -88469.5063 -52912.9157 309.5559 -12048.3176 373.1489 454225.2954 7.4457 6.8961 SMD 3501800 -12.0618 -3.56174 -29.2645 0 0 -130.453 PRESSURE: 3501800 -11636.7 -94.9624 -244.471 -94.9624 -11753.1 -469.174 -238.301 -467.185 -13148.3 GPRESSURE: 3501800 996.66 -111.171 -39.3271 -210.312 763.784 -371.425 -132.78 -518.893 -906.508 PRESSAVG: 3501800 465.881 -47.0837 -28.7303 -47.0837 434.124 -132.631 -21.4308 -128.502 -975.85 GPRESSAVG: 3501800 472.337 -55.1098 -35.3951 -47.4332 430.651 -126.977 -18.984 -124.074 -978.835 ENERGY: 3501800 6422.4878 12213.0233 4951.2330 244.6536 -113283.9899 1131.5424 0.6709 0.0000 35238.3486 -53082.0302 308.7365 -88320.3788 -52887.5486 308.5750 -12179.3823 284.6453 454196.8008 -25.2818 -25.2822 SMD 3501900 -12.0916 -3.38947 -29.2164 0 0 -147.511 PRESSURE: 3501900 -11783.9 28.1094 407.811 28.1094 -11888.9 246.103 409.11 240.938 -13335.4 GPRESSURE: 3501900 434.963 -223.908 386.301 -149.756 268.121 207.798 251.441 145.124 -1278.03 PRESSAVG: 3501900 569.943 -34.5929 55.9382 -34.5929 396.596 -140.063 59.4969 -140.275 -974.673 GPRESSAVG: 3501900 560.712 -35.8756 49.6118 -34.1331 386.59 -144.967 60.4913 -146.429 -980.471 ENERGY: 3501900 6430.3926 12275.7779 5028.6008 251.3475 -113380.7162 1096.1954 0.7206 0.0000 35309.0867 -52988.5947 309.3563 -88297.6814 -52792.2017 309.6193 -12336.0805 -191.6496 455448.1273 -2.7111 -11.0566 SMD 3502000 -12.1997 -4.25668 -29.4924 0 0 -51.9662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3502000 -11251.3 -239.825 669.647 -239.825 -12179.5 -87.219 667.041 -81.8361 -13035.1 GPRESSURE: 3502000 736.126 10.633 377.233 -22.2359 252.088 -156.571 468.752 -156.929 -1205.58 PRESSAVG: 3502000 607.6 -44.4186 149.116 -44.4186 357.782 2.51116 147.584 0.376267 -1000.96 GPRESSAVG: 3502000 601.537 -47.6822 153.108 -39.1028 369.443 8.88779 146.426 -2.35538 -993.595 TIMING: 3502000 CPU: 51477.7, 0.0230529/step Wall: 51477.7, 0.0230529/step, 24.0582 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3502000 6404.9525 12309.1360 4891.3022 245.5032 -113458.5855 1141.9128 2.4019 0.0000 35412.1650 -53051.2118 310.2594 -88463.3768 -52866.1837 310.0854 -12155.2966 -72.4562 455005.4727 -11.8586 -7.5384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3502000 WRITING COORDINATES TO DCD FILE AT STEP 3502000 WRITING COORDINATES TO RESTART FILE AT STEP 3502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3502000 FINISHED WRITING RESTART VELOCITIES SMD 3502100 -12.56 -4.05419 -29.2608 0 0 -132.768 PRESSURE: 3502100 -11617.3 -46.0395 274.931 -46.0395 -12017.2 163.113 275.156 170.372 -13036.1 GPRESSURE: 3502100 678.922 -15.7139 78.7961 96.5755 323.146 93.4792 91.0829 112.601 -1457.68 PRESSAVG: 3502100 754.287 -51.187 118.306 -51.187 356.039 -48.2675 119.353 -37.645 -1143.85 GPRESSAVG: 3502100 760.386 -42.3546 110.128 -54.2164 355.604 -50.2747 109.671 -39.8547 -1142.36 ENERGY: 3502100 6393.6437 12188.1348 4986.3763 229.5654 -113263.6058 1023.8616 0.7603 0.0000 35345.9884 -53095.2754 309.6796 -88441.2638 -52910.8316 309.4781 -12223.5326 -151.8699 454206.0338 -11.1736 -8.7914 SMD 3502200 -12.7723 -4.26687 -29.0639 0 0 -201.507 PRESSURE: 3502200 -11470 -357.476 7.80324 -357.476 -12411.9 -174.359 9.35678 -160.366 -12989.3 GPRESSURE: 3502200 709.13 -204.779 -91.294 -308.148 42.6658 -146.899 62.9494 -74.7849 -1324.13 PRESSAVG: 3502200 911.458 -61.4871 -20.6274 -61.4871 311.231 -27.4437 -21.5584 -17.09 -1170.69 GPRESSAVG: 3502200 914.545 -62.5209 -15.8873 -64.2036 316.135 -30.7386 -12.2333 -15.8064 -1171.42 ENERGY: 3502200 6349.0798 12268.7416 5009.3654 246.9747 -113192.7095 928.7680 1.2006 0.0000 35347.6955 -53040.8837 309.6945 -88388.5792 -52848.7767 309.5774 -12290.3957 -190.7785 454857.1370 17.3320 19.7527 SMD 3502300 -13.1467 -3.99357 -28.9784 0 0 -231.575 PRESSURE: 3502300 -11776.4 149.888 209.844 149.888 -12386.7 0.462982 214.078 11.7052 -13424.8 GPRESSURE: 3502300 857.604 194.496 219.989 336.101 107.257 8.20804 127.362 77.3754 -1523.64 PRESSAVG: 3502300 709.422 -7.21515 -46.5457 -7.21515 373.622 -35.1497 -42.1216 -25.3034 -1142.04 GPRESSAVG: 3502300 709.724 5.69049 -42.5184 -6.53011 379.285 -38.7543 -20.9106 -24.0864 -1141.26 ENERGY: 3502300 6445.4047 12122.6979 4980.2199 250.6538 -113284.6171 1078.3930 1.0426 0.0000 35278.5490 -53127.6562 309.0887 -88406.2051 -52942.7094 308.7013 -12529.2860 -186.2591 455042.4880 -19.6646 -17.4171 SMD 3502400 -12.8708 -3.78723 -29.5922 0 0 -18.6835 PRESSURE: 3502400 -11666.3 -188.045 114.933 -188.045 -11782.5 -49.203 116.674 -37.9416 -12572.4 GPRESSURE: 3502400 806.742 -180.614 -9.9364 130.521 400.215 -48.8139 138.562 103.082 -843.838 PRESSAVG: 3502400 694.751 108.515 -17.276 108.515 389.252 -9.77814 -12.9993 0.979623 -970.603 GPRESSAVG: 3502400 695.727 84.874 -12.3315 104.877 378.904 -1.88148 -24.0558 0.566683 -971.431 ENERGY: 3502400 6355.4966 12187.8498 4947.3596 253.5440 -113035.5175 975.7794 0.9344 0.0000 35249.9305 -53064.6233 308.8380 -88314.5538 -52884.8233 308.4339 -12007.0913 121.0397 456005.4315 37.8000 34.3997 SMD 3502500 -12.7486 -4.02762 -29.5813 0 0 -22.8289 PRESSURE: 3502500 -11841.1 -345.095 182.728 -345.095 -12168.8 -144.526 181.11 -133.718 -12999.8 GPRESSURE: 3502500 593.268 -148.152 176.952 -49.6694 350.882 -64.8543 134.66 31.4342 -858.391 PRESSAVG: 3502500 586.892 -15.8685 52.4931 -15.8685 406.216 43.883 51.6237 55.1158 -1103.6 GPRESSAVG: 3502500 579.443 -26.0621 47.5491 -7.00851 403.031 42.7001 37.6743 52.1294 -1097.26 ENERGY: 3502500 6421.1358 12304.4308 4998.3508 252.2128 -113316.2903 1193.2299 0.9176 0.0000 35174.8218 -52971.1908 308.1799 -88146.0126 -52783.5225 308.5909 -12336.5850 28.5863 454093.3475 -36.8311 -38.2602 SMD 3502600 -12.561 -4.32288 -29.6558 0 -0 2.7189 PRESSURE: 3502600 -11993.6 -59.0041 -502.04 -59.0041 -12533.9 -73.0571 -505.129 -58.5529 -13678.2 GPRESSURE: 3502600 482.808 -99.9703 -235.483 89.5438 -197.076 114.155 -172.191 50.2679 -1550.98 PRESSAVG: 3502600 696.943 -14.9196 -4.65916 -14.9196 349.456 -7.44672 -5.49049 3.62389 -983.581 GPRESSAVG: 3502600 694.473 1.58059 -1.57381 -24.5028 354.181 -6.19325 3.11506 0.0560128 -988.857 ENERGY: 3502600 6487.4981 12257.2788 5069.1699 233.4495 -113303.7761 1075.5665 1.7413 0.0000 35221.4022 -52957.6699 308.5880 -88179.0721 -52774.8814 310.3310 -12735.2060 -421.7494 454036.8775 20.9392 19.9325 SMD 3502700 -13.0201 -4.45715 -29.8925 0 -0 84.5973 PRESSURE: 3502700 -11659.1 178.611 -213.499 178.611 -11703.9 171.307 -212.329 177.781 -13401.3 GPRESSURE: 3502700 714.258 -4.79408 74.4225 21.5944 532.364 212.128 -89.1032 246.349 -1189.55 PRESSAVG: 3502700 740.584 -32.5567 -11.0874 -32.5567 400.096 54.7205 -13.4977 63.6347 -1141.38 GPRESSAVG: 3502700 740.266 -35.1925 -0.663441 -36.1821 399.499 55.025 -25.5076 72.5775 -1141.8 ENERGY: 3502700 6332.9536 12371.9355 5046.7592 259.6779 -113151.5304 1059.3336 1.2410 0.0000 35099.1153 -52980.5143 307.5166 -88079.6296 -52796.7926 309.6501 -12254.7632 19.0237 455041.3361 -0.2349 -0.6797 SMD 3502800 -12.6527 -4.41212 -29.656 0 -0 2.09677 PRESSURE: 3502800 -11746.3 -62.2522 -35.1715 -62.2522 -11906.3 -158.053 -30.5123 -156.621 -14077.5 GPRESSURE: 3502800 505.124 -123.372 -17.1847 -63.9064 582.148 -20.4673 -139.518 19.8489 -1528.58 PRESSAVG: 3502800 688.294 -20.836 72.9124 -20.836 407.583 90.7814 75.4173 94.1971 -1160.73 GPRESSAVG: 3502800 693.031 -16.3181 67.4869 -18.297 406.502 88.2694 75.1445 99.6134 -1167.13 ENERGY: 3502800 6445.4205 12427.8310 5060.9947 246.8841 -113380.5804 1161.0875 0.8087 0.0000 34988.3739 -53049.1799 306.5464 -88037.5539 -52859.8337 308.7463 -12576.6639 -147.1028 454975.3414 -21.6196 -22.5310 SMD 3502900 -12.3899 -4.44797 -29.4033 0 0 -86.0524 PRESSURE: 3502900 -11621.5 -295.862 184.787 -295.862 -11751.9 184.521 192.387 187.259 -13500.5 GPRESSURE: 3502900 811.004 -257.253 83.0229 -353.812 240.201 249.93 100.895 99.7341 -1328.95 PRESSAVG: 3502900 749.503 -56.0242 -74.2347 -56.0242 523.044 67.9333 -67.7287 67.8261 -1269.19 GPRESSAVG: 3502900 747.585 -61.3542 -81.0938 -51.4739 523.745 63.7715 -61.9436 65.6911 -1269.17 ENERGY: 3502900 6443.9511 12173.6728 4999.0259 250.4549 -113549.0072 1255.7636 1.6449 0.0000 35294.0447 -53130.4494 309.2245 -88424.4941 -52940.6446 309.3438 -12291.2909 -92.5816 456029.5841 1.1183 0.7200 SMD 3503000 -12.3603 -5.03354 -29.4776 0 0 -60.5825 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3503000 -11475.1 176.801 17.6712 176.801 -11046.6 -46.8371 24.9551 -52.6764 -12842.5 GPRESSURE: 3503000 666.274 59.9633 44.696 201.517 813.844 -90.1984 31.4981 35.9017 -929.664 PRESSAVG: 3503000 655.451 -41.317 60.8062 -41.317 516.773 -28.7743 71.1723 -28.292 -1233.85 GPRESSAVG: 3503000 654.889 -34.9753 65.444 -46.0759 518.403 -13.8213 78.3711 -31.636 -1231.61 TIMING: 3503000 CPU: 51500.7, 0.0229849/step Wall: 51500.7, 0.0229849/step, 23.9809 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3503000 6318.7568 12250.3107 4993.0246 246.1185 -113569.7711 1357.7756 1.8907 0.0000 35358.8779 -53043.0162 309.7925 -88401.8942 -52851.4893 308.8909 -11788.0803 183.4847 455884.7996 -20.5422 -19.4399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3503000 WRITING COORDINATES TO DCD FILE AT STEP 3503000 WRITING COORDINATES TO RESTART FILE AT STEP 3503000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3503000 FINISHED WRITING RESTART VELOCITIES SMD 3503100 -12.0963 -5.418 -29.5575 0 0 -33.1709 PRESSURE: 3503100 -11375 -268.155 -158.277 -268.155 -11066.7 289.981 -148.421 277.863 -13468.8 GPRESSURE: 3503100 717.785 -111.059 7.54889 -177.332 934.247 228.228 -71.5757 132.027 -1310.85 PRESSAVG: 3503100 736.307 -35.2199 38.1955 -35.2199 538.531 -115.311 44.1674 -124.593 -1312.06 GPRESSAVG: 3503100 735.831 -43.4588 47.2066 -20.0832 534.943 -121.8 44.9962 -126.733 -1307.93 ENERGY: 3503100 6355.0800 12199.7069 4965.1030 259.5208 -113524.4977 1464.9785 2.5220 0.0000 35251.3890 -53026.1975 308.8507 -88277.5865 -52841.4633 309.3847 -11970.1891 113.7270 455725.4317 -12.4063 -12.3866 SMD 3503200 -11.5298 -4.91951 -29.1309 0 0 -181.713 PRESSURE: 3503200 -11589.5 -122.151 -387.47 -122.151 -12082 -221.559 -382.267 -238.032 -13558.6 GPRESSURE: 3503200 488.686 59.0645 -279.414 4.04354 319.034 -123.1 -218.962 -189.203 -1476.41 PRESSAVG: 3503200 624.028 -43.1571 -0.831163 -43.1571 637.544 8.85102 7.78021 -3.05866 -1275.41 GPRESSAVG: 3503200 633.039 -39.5646 -13.2359 -37.3683 637.573 -0.92891 -2.13329 -3.74924 -1282.27 ENERGY: 3503200 6431.3778 12195.5385 5048.4462 254.2851 -113487.6178 1193.3793 1.6467 0.0000 35324.5334 -53038.4109 309.4916 -88362.9443 -52853.3723 309.7473 -12410.0472 -222.8966 456556.7141 -4.6143 -3.8865 LDB: ============= START OF LOAD BALANCING ============== 51512.9 LDB: ============== END OF LOAD BALANCING =============== 51512.9 SMD 3503300 -11.8576 -4.94883 -29.1916 0 0 -160.978 PRESSURE: 3503300 -11334.8 -181.391 63.4308 -181.391 -11761.1 -128.598 70.3472 -129.717 -13011.2 GPRESSURE: 3503300 993.997 -48.1627 44.0912 -142.589 386.672 -131.904 -88.1422 -66.714 -988.56 PRESSAVG: 3503300 752.906 63.6022 43.3915 63.6022 476.47 34.5578 50.7043 26.3404 -1295.36 GPRESSAVG: 3503300 752.951 69.2156 43.2491 38.2335 494.673 43.6615 54.9187 32.6438 -1298.24 ENERGY: 3503300 6471.4006 12191.1733 4960.7427 246.7475 -113607.5318 1398.2111 1.2176 0.0000 35238.1622 -53099.8769 308.7349 -88338.0390 -52913.8620 309.3779 -12035.6894 130.7029 455405.5702 -21.9941 -16.8738 LDB: ============= START OF LOAD BALANCING ============== 51515.1 LDB: TIME 51515.1 LOAD: AVG 1.51133 MAX 1.53756 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22654 LDB: TIME 51515.1 LOAD: AVG 1.51133 MAX 1.53756 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22654 LDB: ============== END OF LOAD BALANCING =============== 51515.1 SMD 3503400 -12.324 -5.29393 -29.1777 0 0 -166.149 PRESSURE: 3503400 -12006.4 84.9159 29.1946 84.9159 -11821.1 -343.235 40.4495 -348.384 -13146.3 GPRESSURE: 3503400 379.405 46.0289 127.084 121.173 308.644 -223.223 -52.1029 -287.181 -1152.61 PRESSAVG: 3503400 609.384 -53.0219 36.7531 -53.0219 510.139 -105.099 43.0836 -107.732 -1138.6 GPRESSAVG: 3503400 615.068 -47.5945 41.5264 -42.8211 495.639 -114.186 35.2525 -104.163 -1131.74 ENERGY: 3503400 6415.3392 12247.7820 4974.3254 248.3363 -113274.5077 999.5791 1.2311 0.0000 35278.5738 -53109.3409 309.0889 -88387.9147 -52926.1604 309.1647 -12324.5930 -154.8525 456798.8520 -6.3603 -7.0097 SMD 3503500 -12.2425 -5.19743 -29.2278 0 0 -149.102 PRESSURE: 3503500 -11655.2 77.9125 186.322 77.9125 -12361.2 -458.715 197.78 -468.363 -13184 GPRESSURE: 3503500 682.482 243.184 222.066 289.322 194.144 -160.401 151.954 -240.92 -1279.99 PRESSAVG: 3503500 645.873 18.5854 16.7169 18.5854 455.743 -211.225 28.9596 -217.434 -1023.82 GPRESSAVG: 3503500 637.207 14.482 9.32959 19.9835 457.652 -208.97 33.0653 -220.668 -1023.74 ENERGY: 3503500 6435.3783 12106.1311 4997.5253 268.0022 -113538.2199 1355.2329 0.9763 0.0000 35258.4190 -53116.5549 308.9123 -88374.9739 -52934.8909 309.3731 -12400.1477 -134.4545 456930.6403 25.9305 23.7072 SMD 3503600 -11.7904 -5.06267 -29.3327 0 0 -112.994 PRESSURE: 3503600 -11766.5 -123.681 151.445 -123.681 -12349.1 -162.778 156.617 -166.769 -12652.3 GPRESSURE: 3503600 559.569 -1.60447 -140.791 134.486 348.159 -165.738 -64.8096 -326.197 -890.286 PRESSAVG: 3503600 574.098 14.2308 106.079 14.2308 422.7 -189.958 112.755 -196.524 -1040.88 GPRESSAVG: 3503600 576.38 8.90161 101.532 17.8643 431.369 -189.405 120.691 -208.206 -1055.68 ENERGY: 3503600 6429.9027 12081.3298 5007.2619 255.1670 -113376.6991 1188.3579 0.2507 0.0000 35226.3407 -53188.0886 308.6313 -88414.4293 -53005.9747 308.9042 -12255.9739 5.8144 457244.3071 -14.6938 -15.9758 SMD 3503700 -11.5129 -4.96529 -29.0882 0 0 -198.285 PRESSURE: 3503700 -11726.2 549.251 400.022 549.251 -12146.5 90.1306 402.092 94.3654 -13312.6 GPRESSURE: 3503700 615.781 202.698 267.451 356.439 348.407 102.054 179.211 33.8008 -1193.38 PRESSAVG: 3503700 697.292 82.0042 39.4501 82.0042 382.227 -176.173 43.628 -173.31 -973.075 GPRESSAVG: 3503700 691.205 78.3231 50.9693 76.3251 370.639 -175.826 35.6903 -172.881 -964.221 ENERGY: 3503700 6395.3187 12178.5092 4991.7784 242.6070 -113148.9474 952.8620 0.2622 0.0000 35210.6121 -53176.9979 308.4935 -88387.6100 -52986.3333 309.0575 -12395.0668 -76.3969 456460.9821 35.4812 32.5410 SMD 3503800 -11.6102 -4.88562 -29.3468 0 0 -108.814 PRESSURE: 3503800 -10816.3 -79.4864 394.462 -79.4864 -12001.1 -192.526 389.3 -181.19 -13343.8 GPRESSURE: 3503800 1177.42 -112.684 233.948 103.47 499.43 -216.415 225.382 -104.187 -1173.25 PRESSAVG: 3503800 737.949 112.489 133.179 112.489 272.202 -79.5411 131.664 -70.0246 -1072.13 GPRESSAVG: 3503800 739.732 120.763 126.468 114.973 272.913 -79.3962 136.121 -57.2698 -1070.09 ENERGY: 3503800 6455.1523 12324.8390 4986.1867 235.2150 -113524.4230 1275.0744 0.7087 0.0000 35048.8588 -53198.3882 307.0763 -88247.2470 -53013.0559 309.0149 -12053.7081 167.8665 455639.2632 -20.6588 -19.1477 SMD 3503900 -11.8705 -4.79022 -29.8356 0 -0 60.6459 PRESSURE: 3503900 -10672.4 -356.924 157.706 -356.924 -12237.3 132.316 159.085 130.521 -12923.8 GPRESSURE: 3503900 1143.7 -111.819 67.3336 -253.506 327.692 49.2219 -5.40844 -80.3126 -1010.11 PRESSAVG: 3503900 686.753 -41.6449 95.7456 -41.6449 354.232 -84.7522 95.3114 -78.6073 -1088.01 GPRESSAVG: 3503900 684.243 -44.179 101.309 -47.2973 356.381 -90.1761 91.114 -91.4946 -1095.13 ENERGY: 3503900 6335.3962 12310.6042 4983.7987 242.5918 -113396.3996 1224.7555 0.1505 0.0000 35086.9214 -53212.1812 307.4098 -88299.1026 -53026.3957 308.9279 -11944.5181 153.7596 455508.1788 -15.6751 -18.1673 SMD 3504000 -12.2078 -4.85962 -29.5697 0 0 -32.0736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3504000 -11196.1 -73.4917 184.113 -73.4917 -11978.3 282.282 178.455 279.821 -13042.1 GPRESSURE: 3504000 1013.82 -144.831 245.581 -222.334 491.377 82.7863 153.84 101.436 -929.972 PRESSAVG: 3504000 691.729 -39.2589 132.327 -39.2589 280.008 -34.548 129.816 -38.1855 -1015.92 GPRESSAVG: 3504000 699.994 -46.3252 133.798 -24.8324 277.68 -19.7403 127.654 -47.0953 -1010.95 TIMING: 3504000 CPU: 51523.6, 0.0228838/step Wall: 51523.6, 0.0228838/step, 23.8691 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3504000 6393.0867 12166.8729 4993.2069 246.9746 -113657.0588 1399.6072 0.6195 0.0000 35274.1810 -53182.5100 309.0504 -88456.6910 -52991.8148 308.5966 -12072.1421 191.7422 455088.5517 -14.7268 -11.0929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3504000 WRITING COORDINATES TO DCD FILE AT STEP 3504000 WRITING COORDINATES TO RESTART FILE AT STEP 3504000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3504000 FINISHED WRITING RESTART VELOCITIES SMD 3504100 -12.2342 -4.96139 -29.0894 0 0 -199.267 PRESSURE: 3504100 -11728.9 347.468 185.444 347.468 -12646.6 123.197 181.492 128.527 -13960.3 GPRESSURE: 3504100 575.812 321.185 283.723 106.16 -243.864 153.281 131.611 146.773 -1652.44 PRESSAVG: 3504100 788.895 -4.83274 182.956 -4.83274 289.692 -18.0724 177.543 -17.6888 -1094.55 GPRESSAVG: 3504100 782.178 -10.0343 182.64 -1.9609 297.504 -20.927 180.718 -9.71105 -1096.94 ENERGY: 3504100 6376.0268 12126.4609 5045.8914 240.5928 -113337.5521 1080.6933 1.2606 0.0000 35301.2385 -53165.3879 309.2875 -88466.6263 -52980.7902 309.1878 -12778.5903 -440.1647 455853.5363 -5.3218 -5.7524 SMD 3504200 -12.7416 -4.62677 -28.6678 0 0 -346.088 PRESSURE: 3504200 -11165.9 102.463 128.091 102.463 -11848.3 -269.005 136.179 -270.492 -12737.2 GPRESSURE: 3504200 992.223 -31.8995 146.268 105.612 595.841 -157.934 261.932 -132.681 -593.685 PRESSAVG: 3504200 708.468 41.1493 206.687 41.1493 260.456 -72.0801 210.095 -71.0621 -1048.53 GPRESSAVG: 3504200 701.266 50.1923 200.016 26.6694 257.406 -86.1297 212.791 -60.9562 -1050.61 ENERGY: 3504200 6363.4600 12373.1319 5047.4091 232.2698 -113363.7331 1228.1468 0.9259 0.0000 35035.2484 -53083.1411 306.9571 -88118.3896 -52902.2187 309.0295 -11917.1311 331.4594 454892.7973 -26.5355 -30.6464 SMD 3504300 -12.931 -4.21507 -29.1116 0 0 -192.234 PRESSURE: 3504300 -12079.3 -70.5338 -356.214 -70.5338 -12556.3 -228.456 -353.679 -236.548 -13128.3 GPRESSURE: 3504300 149.377 -103.67 1.30473 32.0397 -138.741 31.2458 -35.6465 -139.735 -1326.56 PRESSAVG: 3504300 697.868 -18.1843 147.092 -18.1843 286.456 3.45435 150.593 -1.88118 -887.484 GPRESSAVG: 3504300 703.787 -14.035 151.193 -23.5645 281.227 15.9783 154.211 -2.06884 -888.176 ENERGY: 3504300 6455.6711 12246.2545 5050.2770 227.5389 -113387.3082 1161.6947 1.5685 0.0000 35112.2556 -53132.0479 307.6317 -88244.3035 -52948.8452 308.9008 -12587.9877 -438.6428 456017.9436 32.2800 32.2795 SMD 3504400 -12.624 -4.00069 -29.3644 0 0 -104.773 PRESSURE: 3504400 -10356.7 -8.21435 -296.393 -8.21435 -11790.6 -399.008 -296.226 -407.394 -12534.8 GPRESSURE: 3504400 1420.48 29.0353 -170.52 148.37 376.355 -63.7579 -139.618 -53.864 -660.871 PRESSAVG: 3504400 715.178 -58.0812 64.2506 -58.0812 255.631 -98.1298 63.9214 -107.037 -1050.04 GPRESSAVG: 3504400 714.675 -55.1165 66.9973 -57.9647 257.96 -104.987 53.6274 -107.347 -1035.81 ENERGY: 3504400 6355.7939 12298.7424 5014.3883 240.0274 -113619.9443 1466.3469 2.3373 0.0000 35166.5925 -53075.7156 308.1078 -88242.3081 -52894.2212 309.0052 -11560.7045 378.6541 455695.9746 -26.4119 -21.0593 SMD 3504500 -12.4733 -3.85683 -29.0942 0 0 -198.979 PRESSURE: 3504500 -11753.9 -114.783 221.21 -114.783 -12277.5 162.002 226.746 149.399 -13541.3 GPRESSURE: 3504500 429.83 123.542 114.495 -0.505188 108.073 258.466 174.432 246.745 -1347.33 PRESSAVG: 3504500 690.739 -104.446 89.3953 -104.446 350.305 -13.2298 94.11 -20.3189 -1024.11 GPRESSAVG: 3504500 689.635 -111.64 83.9618 -94.4381 352.123 -16.5067 101.66 -15.813 -1029.31 ENERGY: 3504500 6410.9737 12177.1784 5008.1772 248.6063 -113303.5412 1071.5787 2.0555 0.0000 35358.8386 -53026.1329 309.7922 -88384.9715 -52838.2212 308.9949 -12524.2102 -269.8107 455697.8801 5.6435 4.1495 SMD 3504600 -12.7278 -4.06258 -29.2231 0 0 -154.571 PRESSURE: 3504600 -11713.1 -280.096 339.674 -280.096 -11651.2 -6.21215 342.485 -21.0468 -13189.5 GPRESSURE: 3504600 551.588 -34.5014 35.6004 -161.876 529.51 -218.202 42.9852 -5.61266 -1069.99 PRESSAVG: 3504600 616.612 -107.558 131.285 -107.558 383.979 -22.4745 135.956 -34.3908 -1071.45 GPRESSAVG: 3504600 622.21 -112.526 138.844 -103.785 380.437 -26.6681 128.598 -43.0543 -1074.93 ENERGY: 3504600 6379.2907 12359.3267 5007.9616 240.0170 -113581.5001 1280.5641 0.6363 0.0000 35352.0378 -52961.6660 309.7326 -88313.7038 -52772.4701 309.3060 -12184.6091 3.7036 455288.8606 -23.6196 -24.0959 SMD 3504700 -13.0225 -3.68744 -29.0965 0 0 -198.875 PRESSURE: 3504700 -10480.6 -120.589 223.595 -120.589 -12412.4 -315.102 229.277 -338.414 -12946.9 GPRESSURE: 3504700 1009.13 171.21 50.04 27.8647 -159.102 -281.356 157.804 -85.7764 -872.758 PRESSAVG: 3504700 844.569 -80.8993 103.089 -80.8993 240.879 -34.5686 108.302 -53.8262 -1094.87 GPRESSAVG: 3504700 833.66 -82.0125 88.0888 -80.1311 244.167 -17.0117 115.331 -53.2461 -1095.88 ENERGY: 3504700 6410.0379 12258.2565 5076.8289 254.2263 -113364.5650 1220.1224 1.8792 0.0000 35144.0351 -52999.1787 307.9102 -88143.2139 -52810.0056 309.5784 -11946.6428 -7.5769 455837.4608 -3.1420 -6.0191 SMD 3504800 -12.9316 -3.82715 -29.5643 0 0 -36.7134 PRESSURE: 3504800 -11354.1 -204.492 9.33263 -204.492 -12032.4 -267.007 16.6585 -288.907 -13046.2 GPRESSURE: 3504800 977.61 42.2018 -152.825 57.8244 472.199 -253.046 -174.584 -157.691 -806.269 PRESSAVG: 3504800 919.817 -44.9638 17.4009 -44.9638 213.182 -28.5249 25.1587 -52.7194 -1151.09 GPRESSAVG: 3504800 926.641 -41.9761 20.5166 -60.0899 220.189 -43.4073 10.2581 -50.9056 -1140.39 ENERGY: 3504800 6442.7851 12369.7054 5081.9169 239.4027 -113847.4662 1583.1183 2.1868 0.0000 35206.4304 -52921.9206 308.4568 -88128.3509 -52744.9101 309.7919 -12144.2026 214.5135 455336.5422 -6.0309 2.1465 SMD 3504900 -13.0238 -3.92543 -29.4874 0 0 -63.7843 PRESSURE: 3504900 -11544.4 -22.8309 365.24 -22.8309 -12073.9 363.396 372.847 350.155 -13426.6 GPRESSURE: 3504900 828.481 -18.852 211.487 104.523 401.438 180.749 197.238 -5.19921 -1296.68 PRESSAVG: 3504900 751.87 -0.768581 152.657 -0.768581 333.006 4.97373 159.24 -9.77174 -1064.96 GPRESSAVG: 3504900 762.368 -7.6533 154.56 0.190785 322.819 9.0812 173.826 -22.0013 -1072.67 ENERGY: 3504900 6514.1176 12245.9564 5070.4950 254.7698 -113267.3052 1044.4520 1.6921 0.0000 35277.5406 -52858.2818 309.0799 -88135.8223 -52672.3569 309.6574 -12348.2929 -22.2535 456383.0498 6.6369 4.1715 SMD 3505000 -12.9927 -3.64875 -29.8295 0 -0 54.7272 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3505000 -11655.3 -164.87 392.378 -164.87 -12247.7 -77.6842 389.845 -90.1131 -13260.7 GPRESSURE: 3505000 677.255 -224.912 192.072 -120.526 150.9 -129.761 181.2 10.0412 -1228.4 PRESSAVG: 3505000 720.805 9.54282 70.6959 9.54282 166.226 72.2766 72.9916 59.8103 -1026.3 GPRESSAVG: 3505000 709.717 23.298 66.1426 23.4743 164.663 79.2466 71.9349 70.9557 -1025.91 TIMING: 3505000 CPU: 51546.5, 0.0229372/step Wall: 51546.5, 0.0229372/step, 23.9184 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3505000 6441.4063 12434.3815 5036.6763 247.8907 -113159.4258 934.0852 1.0774 0.0000 35273.2241 -52790.6844 309.0421 -88063.9085 -52603.6590 309.2633 -12387.9281 -133.4156 456008.8100 -46.4223 -50.5110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3505000 WRITING COORDINATES TO DCD FILE AT STEP 3505000 WRITING COORDINATES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART VELOCITIES SMD 3505100 -12.8221 -4.16504 -29.3243 0 0 -121.135 PRESSURE: 3505100 -11856.8 -7.7226 248.303 -7.7226 -12601.6 -447.696 246.364 -451.607 -13155.9 GPRESSURE: 3505100 254.47 -327.145 111.474 -48.502 -186.178 -262.476 235.361 -273.276 -1099.57 PRESSAVG: 3505100 827.92 -19.6408 81.6056 -19.6408 311.173 -69.5961 79.8945 -78.3725 -971.776 GPRESSAVG: 3505100 825.624 -27.4037 91.8257 -28.6538 316.487 -70.9226 76.9941 -80.889 -973.052 ENERGY: 3505100 6459.9970 12394.7864 5047.2703 261.1523 -113177.4690 957.7623 0.6076 0.0000 35256.4284 -52799.4648 308.8949 -88055.8932 -52612.0762 309.9975 -12538.1056 -343.7589 456254.0318 55.7720 56.3529 SMD 3505200 -13.1122 -4.19678 -29.5224 0 0 -52.6674 PRESSURE: 3505200 -11749.1 100.485 245.374 100.485 -12430.4 -182.006 247.562 -182.315 -13119 GPRESSURE: 3505200 157.453 56.0226 41.7725 67.1621 19.5869 -187.012 157.387 -92.4906 -1058.87 PRESSAVG: 3505200 729.091 14.2885 -43.0047 14.2885 258.235 -131.605 -43.4419 -137.442 -1069.32 GPRESSAVG: 3505200 730.61 15.5261 -41.3605 16.7729 256.852 -136.786 -37.6382 -136.207 -1069.14 ENERGY: 3505200 6446.1319 12278.7526 5056.7452 257.0752 -113259.9993 1000.5949 0.6876 0.0000 35348.8672 -52871.1447 309.7048 -88220.0119 -52695.2827 309.4523 -12432.8268 -293.9438 456322.5678 -27.3309 -27.2250 SMD 3505300 -12.8906 -3.86278 -29.7153 0 -0 14.0117 PRESSURE: 3505300 -11005.6 356.764 90.4357 356.764 -11972.6 196.009 88.6069 184.701 -12552.4 GPRESSURE: 3505300 998.36 405.353 203.769 21.3865 527.893 -76.8948 45.5117 64.0244 -469.183 PRESSAVG: 3505300 747.297 31.0333 54.4184 31.0333 246.343 -63.5332 55.2628 -68.7342 -905.846 GPRESSAVG: 3505300 747.44 40.8024 63.9747 42.3701 248.787 -62.0015 53.3807 -74.1197 -902.501 ENERGY: 3505300 6402.3959 12479.6069 5070.1062 245.0916 -113542.1344 1186.9644 0.6488 0.0000 35297.0483 -52860.2723 309.2508 -88157.3207 -52667.9298 309.9542 -11843.5363 352.3567 455112.0435 29.2646 31.2418 SMD 3505400 -12.9902 -4.28473 -29.2945 0 0 -132.542 PRESSURE: 3505400 -11359.2 213.21 -278.04 213.21 -12367.2 -174.98 -283.272 -181.276 -12737.9 GPRESSURE: 3505400 665.361 -50.6406 0.875303 80.2218 66.9532 -173.531 58.0466 -183.406 -919.641 PRESSAVG: 3505400 686.1 39.3212 -12.5388 39.3212 171.079 -2.91401 -17.1907 -9.00408 -894.491 GPRESSAVG: 3505400 684.741 32.1986 -23.9726 30.6656 170.666 3.88414 -17.2221 -2.85975 -898.466 ENERGY: 3505400 6432.7975 12351.3612 5025.0767 246.3981 -113211.3690 883.6944 0.7115 0.0000 35426.2675 -52845.0619 310.3829 -88271.3295 -52655.4094 309.5308 -12154.7706 -62.4423 455693.5191 -12.4376 -14.3532 SMD 3505500 -12.9307 -4.64284 -29.3483 0 0 -114.181 PRESSURE: 3505500 -10873.6 487.606 26.7633 487.606 -12105.4 -110.12 30.7267 -117.921 -12410.1 GPRESSURE: 3505500 1124.7 268.295 162.631 256.288 391.85 85.7253 120.985 -84.5508 -562.03 PRESSAVG: 3505500 741.906 107.105 -18.3175 107.105 196.206 -103.529 -17.5969 -114.735 -920.794 GPRESSAVG: 3505500 742.544 100.111 -32.3056 104.613 193.268 -113.706 -11.6115 -114.789 -918.649 ENERGY: 3505500 6402.8052 12392.6712 5081.0504 262.6628 -113201.5262 921.8187 0.9663 0.0000 35330.6265 -52808.9251 309.5450 -88139.5517 -52627.6901 309.6284 -11796.3451 318.1731 455370.9106 5.7727 5.7210 SMD 3505600 -12.7503 -4.48399 -29.7446 0 -0 23.1376 PRESSURE: 3505600 -11424.5 -188.662 280.494 -188.662 -11677 -127.006 278.125 -130.121 -13304.8 GPRESSURE: 3505600 737.932 -53.8781 314.655 -170.083 724.863 -31.4345 321.478 -30.0413 -965.712 PRESSAVG: 3505600 669.042 1.72104 5.67748 1.72104 293.046 58.4095 5.22826 52.9963 -1051.7 GPRESSAVG: 3505600 666.301 15.1045 14.0185 4.4644 300.059 63.0629 0.491588 40.372 -1055.93 ENERGY: 3505600 6451.9128 12307.5487 5084.3877 254.6507 -113771.1553 1475.4816 1.7889 0.0000 35342.0076 -52853.3773 309.6447 -88195.3849 -52663.5734 310.2274 -12135.4394 165.6942 454681.7151 -29.8719 -29.8562 SMD 3505700 -12.4822 -4.21166 -29.5912 0 0 -30.5014 PRESSURE: 3505700 -11825.6 163.742 243.355 163.742 -12144.4 -455.285 238.585 -456.519 -13184.5 GPRESSURE: 3505700 249.042 -92.5748 115.26 -56.9965 75.3468 -319.827 133.36 -388.623 -1187.96 PRESSAVG: 3505700 683.597 -31.497 76.5136 -31.497 378.494 -58.9778 71.0209 -62.2091 -1001.72 GPRESSAVG: 3505700 681.898 -33.1491 75.4189 -31.7503 368.497 -52.0181 67.4679 -44.2588 -993.791 ENERGY: 3505700 6510.3583 12360.1606 5028.5084 259.8576 -113138.0869 990.3719 2.6034 0.0000 35126.2665 -52859.9601 307.7545 -87986.2267 -52673.0812 309.9103 -12384.8165 -287.8584 456071.1552 20.1250 18.8679 SMD 3505800 -12.6199 -4.24565 -29.7667 0 -0 30.1288 PRESSURE: 3505800 -11866.8 -60.2273 153.07 -60.2273 -11651.6 -401.014 152.755 -408.814 -13070.5 GPRESSURE: 3505800 465.92 -37.8868 71.3992 -81.7979 698.279 -121.165 212.307 -262.504 -1227.59 PRESSAVG: 3505800 628.783 17.6552 51.3027 17.6552 302.444 28.1715 45.8873 23.0012 -932.873 GPRESSAVG: 3505800 639.368 14.1288 57.1769 20.2715 314.156 27.6421 41.7088 24.0439 -944.645 ENERGY: 3505800 6405.7061 12378.4775 5027.8879 253.5166 -113191.7809 1029.0686 2.1498 0.0000 35187.9434 -52907.0311 308.2949 -88094.9745 -52718.3101 309.5758 -12196.3189 -21.1309 456698.6378 -0.5484 2.9595 SMD 3505900 -12.5867 -5.00534 -29.795 0 -0 39.5997 PRESSURE: 3505900 -11392.1 -443.736 275.067 -443.736 -12084.2 -348.5 271.734 -346.042 -13029.9 GPRESSURE: 3505900 806.273 -151.939 198.338 -120.38 227.225 -336.77 315.363 -160.266 -999.862 PRESSAVG: 3505900 785.313 -51.6028 78.8901 -51.6028 328.125 32.7424 79.8878 25.6131 -1150.38 GPRESSAVG: 3505900 774.286 -49.3254 81.4834 -50.1002 332.552 31.3429 76.5866 12.779 -1145.3 ENERGY: 3505900 6479.4684 12305.3098 5032.5506 250.1252 -113498.0639 1230.9704 2.4067 0.0000 35305.3085 -52891.9245 309.3232 -88197.2329 -52705.7325 309.2748 -12168.7071 11.2119 456300.7924 -12.3129 -12.8195 SMD 3506000 -12.9482 -4.8492 -29.6593 0 0 -7.89648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3506000 -11158.8 -36.2874 223.566 -36.2874 -12186.8 103.396 220.882 115.034 -13673.3 GPRESSURE: 3506000 764.682 261.237 228.6 336.984 245.985 -68.9471 150.231 67.7626 -1476.74 PRESSAVG: 3506000 820.897 44.7479 87.2068 44.7479 268.967 81.9678 84.4805 86.9093 -1106.75 GPRESSAVG: 3506000 823.696 36.5417 80.8433 40.2657 267.083 69.2957 86.0398 90.7404 -1107.03 TIMING: 3506000 CPU: 51569.4, 0.0229352/step Wall: 51569.4, 0.0229352/step, 23.9099 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3506000 6532.2600 12314.9715 5039.0880 260.8081 -113817.6789 1363.3371 2.7418 0.0000 35446.8051 -52857.6674 310.5629 -88304.4725 -52671.1103 309.6527 -12339.6372 -155.3592 456303.6049 -5.6296 -5.4183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3506000 WRITING COORDINATES TO DCD FILE AT STEP 3506000 WRITING COORDINATES TO RESTART FILE AT STEP 3506000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3506000 FINISHED WRITING RESTART VELOCITIES SMD 3506100 -12.7047 -4.79498 -29.8821 0 -0 69.159 PRESSURE: 3506100 -11494.4 -485.246 -314.164 -485.246 -11786.8 -388.901 -320.449 -391.808 -13703.9 GPRESSURE: 3506100 411.288 -225.851 -325.59 -145.174 343.178 -250.715 -123.481 -341.234 -1335.62 PRESSAVG: 3506100 815.668 34.5366 89.4321 34.5366 301.085 33.9839 86.0448 37.6607 -1120.17 GPRESSAVG: 3506100 824.756 38.184 88.8159 28.1794 288.944 49.0738 88.6243 40.8942 -1119.61 ENERGY: 3506100 6409.8157 12351.3846 5010.4733 244.8085 -113517.5244 1110.0917 1.6948 0.0000 35477.6218 -52911.6341 310.8329 -88389.2559 -52717.7092 310.7564 -12328.3763 -193.7177 455918.6651 -1.1399 -1.9690 SMD 3506200 -12.4295 -4.59754 -29.9927 0 -0 107.244 PRESSURE: 3506200 -11654.3 -102.748 -142.091 -102.748 -11817 -120.391 -143.595 -136.382 -13194.6 GPRESSURE: 3506200 820.407 69.843 -85.8206 -2.71936 248.248 -6.05486 -136.808 -296.211 -886.56 PRESSAVG: 3506200 773.466 35.6723 -8.63447 35.6723 393.163 -32.6796 -12.7065 -41.6458 -1094.22 GPRESSAVG: 3506200 775.8 37.9616 -11.0161 43.8371 390.081 -40.2136 -18.6341 -51.1901 -1091.14 ENERGY: 3506200 6456.0972 12326.9655 5074.8552 253.3553 -113431.2472 1213.6668 3.9055 0.0000 35182.5090 -52919.8926 308.2473 -88102.4016 -52729.1690 309.3074 -12221.9326 60.6982 455642.1834 24.1354 24.9131 SMD 3506300 -12.6616 -4.32771 -29.6726 0 0 -4.32407 PRESSURE: 3506300 -11974.4 -26.5461 282.361 -26.5461 -11882.2 -300.407 278.574 -313.722 -13740.9 GPRESSURE: 3506300 540.401 -65.0083 298.636 83.6257 -32.4443 35.5928 156.427 36.4201 -1578.82 PRESSAVG: 3506300 796.357 87.0664 21.8612 87.0664 296.911 -56.9753 17.3546 -73.7181 -1122.19 GPRESSAVG: 3506300 786.707 86.6594 18.3435 73.8831 300.747 -63.5525 24.7059 -66.6807 -1118.54 ENERGY: 3506300 6497.0426 12364.8678 5038.3467 258.1608 -113266.4654 1003.1170 2.9667 0.0000 35210.4362 -52891.5276 308.4919 -88101.9638 -52710.3592 310.0170 -12532.5299 -356.9540 456423.5049 -9.6401 -10.3629 SMD 3506400 -12.6497 -4.26964 -29.5764 0 0 -38.0699 PRESSURE: 3506400 -11700.3 -50.0575 19.9542 -50.0575 -11693.8 -300.908 16.6915 -304.064 -13128.1 GPRESSURE: 3506400 807.604 -174.291 -47.059 -102.812 230.893 118.074 28.0294 -3.24257 -1088.64 PRESSAVG: 3506400 751.547 120.41 139.79 120.41 336.373 -149.522 135.583 -155.295 -1107.92 GPRESSAVG: 3506400 755.341 119.81 146.992 123.974 337.01 -144.044 135.336 -158.483 -1114.48 ENERGY: 3506400 6488.7071 12236.1850 4999.7256 232.5188 -113530.8029 1232.9096 3.0041 0.0000 35425.4739 -52912.2788 310.3760 -88337.7526 -52730.0696 309.4701 -12174.0597 -16.7130 456597.6750 -6.6678 -7.3772 SMD 3506500 -12.8412 -3.94585 -29.7194 0 -0 11.2671 PRESSURE: 3506500 -11309.8 398.316 -24.5687 398.316 -12343.5 -393.913 -29.8695 -392.851 -13458.3 GPRESSURE: 3506500 676.253 228.251 -187.837 282.044 -257.967 -42.159 -67.3383 -80.2557 -1411.2 PRESSAVG: 3506500 821.326 41.7527 -35.6826 41.7527 362.75 -28.3428 -39.4518 -32.3356 -1265.22 GPRESSAVG: 3506500 819.467 43.0401 -37.4531 50.5384 369.938 -24.4977 -43.8365 -24.0626 -1265.96 ENERGY: 3506500 6426.6067 12243.0564 5050.1377 245.8275 -113293.8853 1151.9145 3.3580 0.0000 35224.0189 -52948.9655 308.6109 -88172.9845 -52765.1612 309.8573 -12370.5257 -330.9724 456072.6765 -27.0475 -25.5177 SMD 3506600 -12.7915 -3.72046 -29.9217 0 -0 81.1931 PRESSURE: 3506600 -11458.1 57.3331 437.174 57.3331 -11260 141.904 434.307 127.097 -12728.3 GPRESSURE: 3506600 821.131 -201.049 228.678 -26.7621 707.244 79.3232 348.787 164.938 -950.747 PRESSAVG: 3506600 802.47 -19.9404 55.5015 -19.9404 389.469 -30.7166 52.2787 -40.6054 -1155.1 GPRESSAVG: 3506600 809.918 -31.7592 58.6598 -14.4679 382.02 -40.7935 49.4926 -45.4407 -1156.53 ENERGY: 3506600 6401.5294 12320.6909 5016.4753 266.7024 -113412.3424 1226.2638 1.3445 0.0000 35240.7907 -52938.5453 308.7579 -88179.3360 -52750.6200 309.8552 -11815.4557 192.5427 455690.0166 12.2815 11.8032 SMD 3506700 -13.0612 -3.99976 -29.4514 0 0 -82.5492 PRESSURE: 3506700 -10972.7 241.914 14.727 241.914 -12117.7 239.928 10.4257 232.062 -12641.5 GPRESSURE: 3506700 1247.61 124.675 37.1903 270.694 213.555 94.8527 31.1677 173.876 -725.915 PRESSAVG: 3506700 767.041 34.3775 30.8132 34.3775 260.718 -12.3735 25.2752 -22.6404 -1004.24 GPRESSAVG: 3506700 754.416 40.4237 23.1601 21.3543 270.623 -12.121 36.8606 -25.3678 -996.54 ENERGY: 3506700 6436.4748 12364.4354 5071.7327 263.1866 -113427.1576 1235.4391 1.0222 0.0000 35105.5575 -52949.3094 307.5731 -88054.8668 -52765.0184 309.2693 -11910.6212 245.0835 456368.6384 7.8411 9.4996 SMD 3506800 -12.945 -4.21278 -29.625 0 0 -22.5684 PRESSURE: 3506800 -11546.9 -154.975 361.861 -154.975 -12656.7 -7.87534 359.301 -19.8427 -13573.7 GPRESSURE: 3506800 866.11 -69.4595 264.125 82.4574 -193.272 -186.653 215.593 160.094 -1352.35 PRESSAVG: 3506800 867.957 -29.0904 128.461 -29.0904 299.804 -11.7017 123.116 -22.1254 -1143.62 GPRESSAVG: 3506800 876.348 -18.7357 138.785 -23.326 293.848 -6.07719 124.537 -7.27341 -1140.26 ENERGY: 3506800 6418.3852 12203.8973 5076.5194 242.5994 -113255.8546 1085.1515 2.5092 0.0000 35229.9110 -52996.8815 308.6626 -88226.7925 -52815.0063 309.4778 -12592.4100 -226.5025 457230.7979 8.0456 9.9783 SMD 3506900 -12.8397 -4.23714 -29.3056 0 0 -133.88 PRESSURE: 3506900 -11290 196.367 96.8136 196.367 -11700.3 -175.247 98.3921 -181.38 -13252.7 GPRESSURE: 3506900 1066.22 106.725 60.9693 179.066 543.73 -56.9195 -96.4678 50.5357 -1071.36 PRESSAVG: 3506900 815.841 49.2401 100.6 49.2401 281.34 -162.306 100.315 -171.209 -1035.44 GPRESSAVG: 3506900 814.686 43.1706 94.8598 49.9061 269.911 -159.518 99.648 -182.95 -1036.44 ENERGY: 3506900 6380.3804 12331.0041 4985.2437 246.5236 -113413.4787 1296.3905 2.8566 0.0000 35116.2289 -53054.8508 307.6666 -88171.0797 -52869.0621 309.1155 -12081.0091 179.5318 457516.5455 20.5795 16.0535 SMD 3507000 -12.6941 -4.41579 -29.7272 0 -0 12.2198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3507000 -11387.7 198.389 300.267 198.389 -12452.8 -157.164 306.803 -168.124 -12791.2 GPRESSURE: 3507000 706.255 94.3738 305.585 313.421 -55.7 30.112 192.939 192.533 -742.957 PRESSAVG: 3507000 795.44 -67.2745 115.012 -67.2745 81.6035 8.3213 117.16 -0.349321 -987.681 GPRESSAVG: 3507000 789.773 -62.1741 106.997 -66.8422 85.0989 11.5186 113.071 -3.02946 -993.608 TIMING: 3507000 CPU: 51592.4, 0.0229633/step Wall: 51592.4, 0.0229633/step, 23.9328 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3507000 6369.7858 12273.4176 5065.4877 258.0399 -113474.2371 1377.8910 3.3767 0.0000 35013.5539 -53112.6846 306.7670 -88126.2384 -52928.4847 307.9449 -12210.5674 -30.8008 457992.0453 -36.8793 -39.5789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3507000 WRITING COORDINATES TO DCD FILE AT STEP 3507000 WRITING COORDINATES TO RESTART FILE AT STEP 3507000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3507000 FINISHED WRITING RESTART VELOCITIES SMD 3507100 -12.4037 -4.84399 -29.7036 0 -0 3.68165 PRESSURE: 3507100 -11684.6 -109.138 -163.656 -109.138 -12030.7 -215.835 -152.483 -221.064 -12548.6 GPRESSURE: 3507100 600.885 85.0393 -163.988 52.4459 168.955 39.6851 89.1106 -22.7359 -827.867 PRESSAVG: 3507100 878.222 160.613 -18.5439 160.613 141.389 -88.5438 -8.37852 -95.8679 -1073.92 GPRESSAVG: 3507100 880.519 148.035 -10.6582 161.131 150.432 -92.5695 -0.743099 -89.2711 -1078.54 ENERGY: 3507100 6396.4772 12180.6461 4985.9417 260.2348 -113124.8465 1132.7180 2.8660 0.0000 35094.3675 -53071.5952 307.4750 -88165.9627 -52885.5664 307.8776 -12087.9610 -19.3428 458120.7623 -18.1030 -15.8630 SMD 3507200 -11.8506 -4.62061 -29.6596 0 0 -11.9416 PRESSURE: 3507200 -11081.7 -253.318 -16.2983 -253.318 -11816.2 -248.962 -9.17052 -260.129 -13097 GPRESSURE: 3507200 1086.46 -190.399 1.22659 -45.6358 260.709 3.37779 102.456 30.4281 -920.831 PRESSAVG: 3507200 839.191 84.7086 94.2198 84.7086 190.602 -55.8207 103.571 -64.4224 -1002.2 GPRESSAVG: 3507200 842.424 89.211 89.9043 94.5135 187.132 -58.7803 96.0057 -57.1297 -992.824 ENERGY: 3507200 6293.1485 12229.9591 5010.8593 257.5130 -113686.3220 1477.2612 2.1609 0.0000 35325.1166 -53090.3033 309.4967 -88415.4199 -52904.5599 308.6726 -11998.3004 142.1112 456798.1921 9.1984 12.2439 LDB: ============= START OF LOAD BALANCING ============== 51604.6 LDB: ============== END OF LOAD BALANCING =============== 51604.6 SMD 3507300 -11.8834 -4.36394 -29.7589 0 -0 22.2105 PRESSURE: 3507300 -11687.6 8.01815 366.285 8.01815 -11898.8 115.03 367.189 109.824 -13122.5 GPRESSURE: 3507300 637.478 176.452 158.15 6.99183 249.027 164.021 336.466 109.21 -1204.21 PRESSAVG: 3507300 737.512 86.3883 126.509 86.3883 312.848 -99.196 128.487 -108.369 -1128.97 GPRESSAVG: 3507300 741.559 89.335 132.421 77.5517 312.919 -93.4364 123.275 -119.607 -1132.11 ENERGY: 3507300 6374.7411 12207.1954 5088.6318 254.0194 -113044.3385 931.2613 1.1113 0.0000 35171.9693 -53015.4089 308.1549 -88187.3782 -52827.1240 308.6499 -12236.2915 -105.9026 457589.3486 -26.2023 -25.8791 LDB: ============= START OF LOAD BALANCING ============== 51607 LDB: TIME 51607 LOAD: AVG 1.51059 MAX 1.54887 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22835 LDB: TIME 51607 LOAD: AVG 1.51059 MAX 1.54887 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22835 LDB: ============== END OF LOAD BALANCING =============== 51607 SMD 3507400 -12.0147 -4.41362 -29.9381 0 -0 84.1145 PRESSURE: 3507400 -11348.8 22.9624 262.85 22.9624 -12151.5 -160.265 263.198 -164.385 -12924.2 GPRESSURE: 3507400 716.487 77.7849 117.957 106.944 280.966 -33.4228 88.855 -53.5667 -847.31 PRESSAVG: 3507400 819.784 82.2283 136.228 82.2283 237.494 -109.429 135.941 -111.136 -1027 GPRESSAVG: 3507400 824.412 85.4989 138.291 69.7311 243.361 -112.376 136.342 -117.212 -1033.78 ENERGY: 3507400 6433.6046 12195.5761 5037.9609 252.7435 -113044.3726 1096.2565 1.7890 0.0000 35047.3706 -52979.0714 307.0633 -88026.4420 -52801.0673 308.2954 -12141.5002 50.0478 458217.6440 10.0923 11.3315 SMD 3507500 -12.2921 -4.48232 -30.0434 0 -0 120.332 PRESSURE: 3507500 -11511.2 308.391 -224.222 308.391 -12803 40.8417 -218.136 41.9566 -13208.7 GPRESSURE: 3507500 653.441 279.845 -300.544 2.88941 -63.533 71.7101 -223.244 182.341 -1121.83 PRESSAVG: 3507500 803.438 128.723 86.3866 128.723 215.009 -84.0774 90.3891 -85.0603 -1094.79 GPRESSAVG: 3507500 793.121 127.627 83.4239 139.567 212.798 -89.7921 87.7334 -78.3694 -1089.86 ENERGY: 3507500 6416.4016 12186.2623 5039.5221 259.9834 -113384.5452 1252.4358 2.2172 0.0000 35117.5867 -53110.1360 307.6785 -88227.7227 -52918.9178 308.6461 -12507.6563 -177.3064 458357.2596 -25.4460 -27.9810 SMD 3507600 -12.2176 -4.50365 -29.9757 0 -0 96.4687 PRESSURE: 3507600 -11905.7 189.839 69.4414 189.839 -12229.2 -208.384 73.3853 -207.414 -13180.2 GPRESSURE: 3507600 566.48 175.486 66.169 -30.9787 181.513 41.7916 -99.2211 9.80485 -1166.97 PRESSAVG: 3507600 797.018 4.4253 109.845 4.4253 102.267 -7.08658 115.176 -5.47245 -889.616 GPRESSAVG: 3507600 797.766 3.26553 114.897 8.13136 102.068 0.672703 131.899 -7.31776 -894.552 ENERGY: 3507600 6485.7046 12386.0664 5030.2266 256.2393 -113529.8949 1403.7879 1.8408 0.0000 35032.4667 -52933.5624 306.9327 -87966.0292 -52753.1243 308.3090 -12438.3723 -139.6593 457715.7615 3.2231 1.7607 SMD 3507700 -12.1647 -4.40071 -29.5844 0 0 -39.809 PRESSURE: 3507700 -10873 -3.172 187.35 -3.172 -11802.6 -225.119 192.338 -222.187 -12940.9 GPRESSURE: 3507700 1237.98 65.0371 167.726 -71.2294 508.223 -149.997 22.139 51.4222 -919.737 PRESSAVG: 3507700 815.798 114.253 73.3481 114.253 236.381 -28.0532 77.2172 -23.9954 -969.268 GPRESSAVG: 3507700 815.915 115.332 66.0637 112.027 226.332 -38.6134 60.3029 -18.0496 -957.663 ENERGY: 3507700 6444.2386 12232.7890 5060.1387 254.8543 -113524.3317 1324.4736 1.1054 0.0000 35274.9819 -52931.7501 309.0575 -88206.7320 -52748.7123 309.2546 -11872.1855 275.4896 457791.3168 27.6370 28.1949 SMD 3507800 -12.0951 -3.86163 -29.75 0 -0 17.3667 PRESSURE: 3507800 -11512.1 -302.32 261.21 -302.32 -11192.5 -56.3293 267.455 -49.5514 -13112.1 GPRESSURE: 3507800 675.013 -265.385 294.683 -105.081 851.869 -93.8851 342.464 11.4981 -941.189 PRESSAVG: 3507800 771.855 24.6443 119.481 24.6443 285.756 -123.947 125.949 -116.761 -1066.67 GPRESSAVG: 3507800 773.722 33.5456 112.117 29.9261 288.211 -113.831 128.086 -123.341 -1074.84 ENERGY: 3507800 6486.4958 12143.0326 5035.5121 236.6811 -113348.4138 1364.9011 1.1095 0.0000 35084.2365 -52996.4450 307.3863 -88080.6815 -52814.0673 309.6505 -11938.9126 195.2313 455912.3396 -3.0188 -4.3030 SMD 3507900 -12.1138 -4.06994 -29.7613 0 -0 20.9439 PRESSURE: 3507900 -11872 -83.0503 115.378 -83.0503 -12300 -210.004 119.946 -203.184 -13004.1 GPRESSURE: 3507900 422.749 -28.0859 86.9563 43.4832 1.40882 -234.539 78.4321 -210.906 -1154.82 PRESSAVG: 3507900 781.901 102.754 100.862 102.754 245.391 -61.2197 104.334 -57.4902 -987.447 GPRESSAVG: 3507900 783.165 101.949 99.5282 104.433 251.679 -64.6721 108.811 -60.3718 -990.315 ENERGY: 3507900 6415.4731 12215.4822 5081.2955 256.6716 -113414.4775 1173.2558 1.1063 0.0000 35289.3240 -52981.8691 309.1831 -88271.1930 -52793.9629 309.0352 -12392.0401 -243.5554 456356.7504 13.2819 14.8434 SMD 3508000 -12.34 -3.39801 -29.4909 0 0 -73.3363 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3508000 WRITING COORDINATES TO RESTART FILE AT STEP 3508000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3508000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3508000 -11363.6 -61.8129 149.527 -61.8129 -11730.1 -34.5887 156.571 -32.0873 -12342.4 GPRESSURE: 3508000 670.06 -51.9595 117.074 -177.739 471.792 -40.9373 95.2158 135.382 -671.629 PRESSAVG: 3508000 675.725 146.361 32.0825 146.361 288.57 -63.2916 38.9759 -56.9359 -916.3 GPRESSAVG: 3508000 681.926 144.378 37.7758 133.959 282.128 -54.0877 35.4359 -53.309 -915.015 TIMING: 3508000 CPU: 51615.5, 0.0230993/step Wall: 51615.5, 0.0230993/step, 24.0682 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3508000 6377.0264 12304.9143 5074.2442 244.1740 -113622.7388 1322.9180 1.6704 0.0000 35360.0107 -52937.7810 309.8024 -88297.7916 -52752.0103 309.5375 -11812.0268 156.7412 455230.7329 15.9986 16.3463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3508000 SMD 3508100 -12.8973 -3.65209 -29.2531 0 0 -156.282 PRESSURE: 3508100 -11702.5 19.3505 -145.27 19.3505 -12331.1 -494.528 -137.034 -482.729 -12761.2 GPRESSURE: 3508100 664.931 -2.07556 1.45041 52.0094 156.51 -220.966 -65.4035 -317.167 -885.815 PRESSAVG: 3508100 680.647 -27.8229 -1.26748 -27.8229 268.233 -120.813 5.02376 -115.845 -993.27 GPRESSAVG: 3508100 682.037 -27.242 0.742089 -25.4314 265.505 -125.785 9.77053 -108.273 -996.369 ENERGY: 3508100 6546.5065 12213.3737 5037.8303 238.0610 -113418.6707 1292.4009 2.4706 0.0000 35101.5039 -52986.5237 307.5375 -88088.0276 -52803.1779 309.9119 -12264.9505 -21.4579 455460.1015 -14.7967 -16.2759 SMD 3508200 -13.3889 -3.70624 -29.2142 0 0 -170.152 PRESSURE: 3508200 -11865.1 -277.335 -15.2899 -277.335 -12309.2 -307.413 -1.658 -305.961 -13108.2 GPRESSURE: 3508200 500.454 -40.8932 -165.839 77.9862 108.322 -124.712 40.2108 -167.242 -1010.23 PRESSAVG: 3508200 718.789 87.555 -22.0305 87.555 358.767 46.6037 -10.435 52.1725 -1061.94 GPRESSAVG: 3508200 719.028 82.6037 -19.9688 95.6008 357.629 41.2247 -11.8539 46.0222 -1059.71 ENERGY: 3508200 6424.6254 12297.9726 5019.5769 261.5356 -113383.8358 1174.9934 2.9998 0.0000 35269.5895 -52932.5427 309.0102 -88202.1322 -52741.1560 308.9888 -12427.4809 -133.8183 455093.0819 5.2046 5.6489 SMD 3508300 -13.2314 -3.77708 -29.3644 0 0 -118.309 PRESSURE: 3508300 -11823.5 -106.959 9.32418 -106.959 -11702.6 162.707 21.9458 164.735 -13043.4 GPRESSURE: 3508300 619.096 134.855 -153.673 73.2278 346.964 273.632 -179.016 64.9194 -1310.69 PRESSAVG: 3508300 692.279 21.8317 57.0331 21.8317 271.297 -23.1198 72.3159 -21.1979 -995.313 GPRESSAVG: 3508300 687.439 32.5371 54.0008 19.447 270.393 -18.1984 76.3525 -29.7088 -987.202 ENERGY: 3508300 6380.0051 12407.5380 5065.8993 249.2767 -113557.0562 1331.4994 1.8763 0.0000 35152.3366 -52968.6248 307.9829 -88120.9613 -52781.1221 309.6762 -12189.8361 -114.8760 455283.9633 -10.5790 -9.7903 SMD 3508400 -12.9795 -3.69995 -28.6415 0 0 -369.807 PRESSURE: 3508400 -11259.8 -26.7831 274.288 -26.7831 -11934 1.97868 290.14 3.09292 -12874.6 GPRESSURE: 3508400 786.151 181.585 58.2406 120.077 193.15 -62.9649 -22.519 214.007 -1098.56 PRESSAVG: 3508400 800.088 -34.8607 65.1767 -34.8607 275.738 -104.186 79.7959 -100.836 -1037.92 GPRESSAVG: 3508400 795.153 -43.2945 69.6761 -33.4647 282.104 -102.831 80.2666 -101.14 -1037.56 ENERGY: 3508400 6445.8922 12286.4660 5035.0266 233.7021 -113305.5672 1075.6249 1.9128 0.0000 35277.3371 -52949.6056 309.0781 -88226.9427 -52760.1420 309.5046 -12022.7880 -39.7535 454823.0395 12.6368 13.2305 SMD 3508500 -12.9705 -3.71785 -28.8492 0 0 -297.983 PRESSURE: 3508500 -11080.4 88.931 44.4662 88.931 -11654.3 149.144 54.3598 154.607 -12876.3 GPRESSURE: 3508500 1195.19 29.1345 106.646 264.742 548.994 176.966 50.0784 265.686 -737.721 PRESSAVG: 3508500 785.006 113.592 128.816 113.592 277.585 31.5874 141.244 33.6202 -1034.06 GPRESSAVG: 3508500 788.964 107.442 124.621 98.4652 279.857 30.8874 139.42 42.0155 -1035.29 ENERGY: 3508500 6365.6525 12303.8004 5084.8227 252.6523 -113718.8262 1273.7498 3.3409 0.0000 35470.7211 -52964.0866 310.7724 -88434.8077 -52777.2328 309.2436 -11870.3470 335.4861 454943.2028 9.5096 11.1764 SMD 3508600 -12.4967 -3.70235 -29.2211 0 0 -169.144 PRESSURE: 3508600 -11623 129.395 -106.334 129.395 -12768.8 57.1199 -93.4583 58.7383 -13370.3 GPRESSURE: 3508600 583.315 261.569 -54.9082 83.3182 -111.948 108.131 -29.0291 55.7373 -1185.21 PRESSAVG: 3508600 743.153 95.1768 51.6433 95.1768 211.167 34.9137 63.2116 40.5458 -1090.11 GPRESSAVG: 3508600 756.454 100.876 68.7783 102.189 206.484 25.7088 43.0059 36.0566 -1090.11 ENERGY: 3508600 6458.5383 12104.3378 5095.2067 253.5448 -113439.2699 1198.5118 1.6797 0.0000 35339.6742 -52987.7767 309.6242 -88327.4509 -52801.9321 309.6546 -12587.3554 -237.9489 454758.3600 -45.2643 -42.3898 SMD 3508700 -12.6598 -3.77512 -29.3713 0 0 -117.3 PRESSURE: 3508700 -11649 80.2338 501.053 80.2338 -12537 -97.3025 521.635 -88.0283 -13445.6 GPRESSURE: 3508700 972.368 -62.7727 254.168 -258.616 236.573 -30.7116 504.808 -27.4026 -1062.66 PRESSAVG: 3508700 783.221 54.6801 262.676 54.6801 336.533 -1.20452 278.024 4.85619 -1007.28 GPRESSAVG: 3508700 777.915 53.8327 245.623 54.617 344.719 1.17169 291.946 11.464 -1010.31 ENERGY: 3508700 6450.8646 12375.6065 5021.0938 263.2260 -113594.3465 1120.3778 3.1165 0.0000 35381.4184 -52978.6429 309.9900 -88360.0613 -52797.5843 310.5957 -12543.8491 48.7607 454183.8465 37.4915 37.4398 SMD 3508800 -12.3325 -3.77624 -29.1225 0 0 -204.087 PRESSURE: 3508800 -11641.1 48.3458 -127.907 48.3458 -12800.6 42.3634 -108.105 46.9504 -13074.1 GPRESSURE: 3508800 853.588 -26.7751 -133.591 79.139 -75.3939 -76.8954 -124.35 207.54 -908.632 PRESSAVG: 3508800 765.032 -7.85932 129.876 -7.85932 205.325 -43.5591 148.361 -39.1714 -965.891 GPRESSAVG: 3508800 758.066 -21.0723 128.602 3.14705 208.01 -52.2062 146.951 -39.495 -969.592 ENERGY: 3508800 6369.8396 12259.6248 5067.7357 262.6272 -113417.2924 1165.7384 3.4787 0.0000 35210.1370 -53078.1109 308.4893 -88288.2479 -52891.0322 309.8743 -12505.2808 -43.4792 453880.9414 1.4890 -1.1721 SMD 3508900 -12.3526 -4.11141 -29.153 0 0 -193.841 PRESSURE: 3508900 -11712.8 276.689 187.832 276.689 -12071.3 -235.94 202.646 -232.232 -13092.5 GPRESSURE: 3508900 897.461 74.4276 249.686 164.479 599.457 -119.8 165.781 28.344 -1038.79 PRESSAVG: 3508900 797.677 16.1489 76.7791 16.1489 246.674 -2.86872 95.7812 0.95322 -983.098 GPRESSAVG: 3508900 796.901 32.4413 73.2654 -1.87458 235.039 17.6265 104.975 -6.78341 -973.722 ENERGY: 3508900 6283.0098 12356.7791 5063.0434 236.9099 -113516.6556 1166.0649 1.5638 0.0000 35350.8445 -53058.4401 309.7221 -88409.2847 -52868.0844 309.2769 -12292.1895 152.7096 453934.8371 20.4179 19.4062 SMD 3509000 -12.2894 -4.3221 -29.4781 0 0 -81.2644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3509000 -11553.8 516.703 -154.336 516.703 -12227.1 68.9553 -144.36 59.486 -13262 GPRESSURE: 3509000 970.07 120.181 -42.7799 313.453 392.03 50.9212 -81.6641 -103.71 -1269.28 PRESSAVG: 3509000 825.333 31.4229 36.3772 31.4229 294.879 -22.1212 49.6701 -25.7812 -995.999 GPRESSAVG: 3509000 830.867 27.5605 47.9049 41.8458 294.042 -33.6828 44.1623 -19.1969 -1003.7 TIMING: 3509000 CPU: 51638.5, 0.0229687/step Wall: 51638.5, 0.0229687/step, 23.9257 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3509000 6441.0812 12304.9612 5040.8231 260.9341 -113548.2390 1213.7875 0.8901 0.0000 35152.3068 -53133.4551 307.9826 -88285.7619 -52947.6417 309.1715 -12347.6146 30.9413 454402.4210 41.4043 40.4024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3509000 WRITING COORDINATES TO DCD FILE AT STEP 3509000 WRITING COORDINATES TO RESTART FILE AT STEP 3509000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3509000 FINISHED WRITING RESTART VELOCITIES SMD 3509100 -12.3669 -4.93462 -29.2742 0 0 -152.439 PRESSURE: 3509100 -11349.1 384.695 275.553 384.695 -12073.1 -12.5204 287.353 -22.5857 -13339.8 GPRESSURE: 3509100 949.485 267.325 460.743 170.296 156.252 28.1106 392.72 -35.5797 -1025.06 PRESSAVG: 3509100 794.148 66.5302 52.9006 66.5302 141.911 28.5893 62.6582 21.9659 -910.038 GPRESSAVG: 3509100 793.125 63.0827 40.7227 72.0015 150.655 38.1744 62.2269 21.5065 -909.736 ENERGY: 3509100 6367.7934 12317.3313 5004.6631 249.8718 -113618.0520 1281.0599 0.9541 0.0000 35212.3368 -53184.0416 308.5086 -88396.3784 -52999.8167 309.2262 -12253.9965 26.8940 453432.7346 8.6737 11.3479 SMD 3509200 -11.7397 -5.20728 -29.284 0 0 -149.363 PRESSURE: 3509200 -11211.4 157.687 282.401 157.687 -11622.5 41.0457 291.423 27.637 -13288.7 GPRESSURE: 3509200 1033.01 -18.3787 249.616 -50.4181 673.125 102.886 349.811 -1.53311 -1175.11 PRESSAVG: 3509200 886.033 82.2536 45.142 82.2536 238.727 9.42628 57.7113 -2.10728 -1068.5 GPRESSAVG: 3509200 878.353 97.4864 58.9131 79.5265 238.884 4.65882 64.903 -8.20381 -1063.46 ENERGY: 3509200 6426.5902 12110.3099 5061.9534 234.3485 -113585.4895 1293.4394 1.4321 0.0000 35269.4487 -53187.9674 309.0090 -88457.4161 -53008.3741 309.3564 -12040.8639 177.0095 454016.7567 18.7533 17.9264 SMD 3509300 -11.3611 -5.47446 -29.6625 0 0 -18.2533 PRESSURE: 3509300 -12055.4 301.382 94.3326 301.382 -12632.1 125.014 111.635 103.28 -13123.5 GPRESSURE: 3509300 435.53 111.451 -93.0261 108.659 29.0803 48.1671 -84.2635 273.486 -1040.03 PRESSAVG: 3509300 795.643 85.5928 129.636 85.5928 191.192 -40.7872 142.326 -62.233 -933.058 GPRESSAVG: 3509300 796.515 76.9075 113.518 81.2456 191.221 -48.4085 137.811 -46.1899 -940.252 ENERGY: 3509300 6450.5799 12164.0213 5001.1194 246.8916 -113458.9034 1143.8421 3.6878 0.0000 35241.7953 -53206.9661 308.7667 -88448.7613 -53019.3103 308.7552 -12603.6890 -191.8061 454327.8707 17.9257 15.8280 SMD 3509400 -11.2627 -5.73527 -29.8272 0 -0 38.6281 PRESSURE: 3509400 -10837.6 -56.102 93.7126 -56.102 -11871.5 34.197 109.774 28.8285 -12801.4 GPRESSURE: 3509400 1603.59 -97.174 -102.51 42.6753 591.923 -17.0687 19.9404 49.1968 -477.296 PRESSAVG: 3509400 777.718 33.2707 129.975 33.2707 160.813 49.7612 146.091 37.9574 -971.57 GPRESSAVG: 3509400 777.744 36.9577 141.061 43.1318 154.654 53.5031 148.405 22.173 -964.332 ENERGY: 3509400 6266.6176 12296.6374 5044.2194 272.3025 -113714.4611 1406.8281 2.1963 0.0000 35165.2971 -53260.3626 308.0965 -88425.6597 -53066.7267 308.1559 -11836.8425 572.7373 453328.6608 -11.0133 -10.6445 SMD 3509500 -11.2268 -5.79808 -29.8737 0 -0 54.4425 PRESSURE: 3509500 -11297.2 325.101 243.533 325.101 -12258.5 51.1571 252.369 48.0628 -13026.2 GPRESSURE: 3509500 913.635 197.89 99.0429 252.495 24.4092 197.347 32.1249 225.254 -954.721 PRESSAVG: 3509500 713.327 144.94 124.723 144.94 329.925 -14.5694 136.995 -16.8721 -993.127 GPRESSAVG: 3509500 717.947 141.372 119.767 135.372 332.376 -9.72032 133.949 -1.02774 -997.427 ENERGY: 3509500 6454.2753 12302.4336 5005.3418 251.5499 -113509.9596 1193.1614 1.1764 0.0000 35002.8415 -53299.1797 306.6731 -88302.0212 -53111.6268 308.8989 -12193.9692 -5.5591 453842.6125 16.7084 17.6319 SMD 3509600 -10.9744 -5.571 -30.2153 0 -0 172.755 PRESSURE: 3509600 -11829.8 255.173 130.694 255.173 -12800 314.244 141.906 311.962 -12985.5 GPRESSURE: 3509600 454.501 172.056 -27.6292 61.3489 -129.645 438.84 -107.019 299.097 -968.859 PRESSAVG: 3509600 741.725 170.834 125.051 170.834 277.797 94.1305 133.595 89.4831 -1031.47 GPRESSAVG: 3509600 738.696 166.768 122.807 168.598 277.473 88.8493 138.599 85.1567 -1032.79 ENERGY: 3509600 6408.1411 12321.9499 5009.2157 258.7805 -113402.9836 1179.1841 1.8596 0.0000 34906.9945 -53316.8583 305.8334 -88223.8527 -53127.1195 307.6976 -12538.4220 -214.6676 454025.6186 -3.9827 -5.5410 SMD 3509700 -11.0664 -5.53335 -30.17 0 -0 156.686 PRESSURE: 3509700 -12040.6 180.904 -92.478 180.904 -12371.9 -139.548 -83.1598 -154.696 -13310.8 GPRESSURE: 3509700 430.051 157.353 -258.23 121.398 150.707 116.128 -152.9 85.1003 -1070.89 PRESSAVG: 3509700 712.664 115.942 69.8654 115.942 293.075 44.777 81.4692 36.4641 -985.839 GPRESSAVG: 3509700 707.211 111.059 71.1793 126.179 292.988 51.2456 83.5029 29.9018 -981.296 ENERGY: 3509700 6408.2400 12189.7506 5003.8172 233.9299 -113491.3831 1218.8558 2.0977 0.0000 35140.6108 -53294.0813 307.8802 -88434.6921 -53109.4862 308.9576 -12574.4343 -163.3762 454667.3896 6.6335 6.3011 SMD 3509800 -10.987 -5.48595 -30.1557 0 -0 151.359 PRESSURE: 3509800 -12234 4.1589 -120.054 4.1589 -11706.9 -79.8283 -115.358 -93.2015 -12958.2 GPRESSURE: 3509800 211.992 243.446 -148.482 209.951 527.545 138.465 -85.43 48.2147 -904.698 PRESSAVG: 3509800 655.247 87.881 33.3087 87.881 409.362 -10.1044 38.3583 -26.5077 -991.202 GPRESSAVG: 3509800 661.501 100.098 49.4701 83.5717 402.29 -17.968 34.9474 -17.4582 -990.7 ENERGY: 3509800 6505.8814 12326.7210 5046.1221 229.4338 -113472.0539 1141.9198 1.6607 0.0000 34946.3980 -53273.9172 306.1786 -88220.3153 -53092.4238 308.3732 -12299.7206 -55.0535 454218.0760 24.4692 24.3636 SMD 3509900 -11.0086 -5.0878 -29.6865 0 0 -11.969 PRESSURE: 3509900 -11016.6 288.357 44.6249 288.357 -11310.3 89.9599 50.449 80.3318 -11810.6 GPRESSURE: 3509900 1313.42 352.486 -9.96998 350.853 916.304 106.54 16.8862 141.342 201.929 PRESSAVG: 3509900 687.212 186.692 59.5759 186.692 336.754 -12.2605 68.0518 -21.4334 -1038.69 GPRESSAVG: 3509900 690.713 181.226 51.3435 195.632 335.227 -8.59798 63.3611 -31.1392 -1035.66 ENERGY: 3509900 6434.9972 12087.3919 5001.8076 243.3749 -113744.8112 1448.3055 1.4915 0.0000 35276.7482 -53250.6944 309.0729 -88527.4426 -53065.8255 308.8942 -11379.1853 810.5510 453443.6101 -4.9090 -3.2384 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3510000 -11.0316 -5.39637 -30.0453 0 -0 112.326 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3510000 -11364.1 366.71 -4.48481 366.71 -12140.1 104.196 1.06422 98.6365 -12661.5 GPRESSURE: 3510000 551.29 222.707 26.2625 160.008 63.0897 168.404 36.7323 41.6741 -816.188 PRESSAVG: 3510000 665.747 132.053 26.837 132.053 248.712 -36.6974 34.1684 -44.5123 -894.879 GPRESSAVG: 3510000 652.071 129.873 25.1535 126.263 258.828 -34.3157 33.6662 -49.9896 -900.397 TIMING: 3510000 CPU: 51661.5, 0.0230885/step Wall: 51661.5, 0.0230885/step, 24.0441 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510000 6503.1525 12280.1672 5054.9669 240.0690 -113284.0541 993.4736 1.6455 0.0000 34962.5709 -53248.0085 306.3203 -88210.5794 -53062.4745 308.7727 -12055.2296 -67.2695 454542.1742 6.5265 3.5009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3510000 WRITING COORDINATES TO DCD FILE AT STEP 3510000 WRITING COORDINATES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART VELOCITIES SMD 3510100 -10.747 -5.45244 -30.0558 0 -0 115.629 PRESSURE: 3510100 -11794.4 314.349 138.547 314.349 -12274 104.373 149.243 93.4013 -13179.1 GPRESSURE: 3510100 471.047 199.412 109.53 117.13 68.0046 60.6213 174.59 67.1916 -1134.66 PRESSAVG: 3510100 617.119 36.3336 110.995 36.3336 218.302 -41.0298 117.621 -50.817 -909.476 GPRESSAVG: 3510100 626.599 39.0207 109.101 29.072 211.656 -41.4731 113.363 -47.0207 -907.436 ENERGY: 3510100 6374.4759 12225.4729 5002.6992 261.2291 -113350.3789 949.6171 2.4307 0.0000 35139.9906 -53394.4633 307.8747 -88534.4539 -53206.3380 307.7918 -12415.8222 -198.5372 454484.5462 -24.6850 -23.0603 SMD 3510200 -11.1054 -5.45755 -30.1217 0 -0 138.145 PRESSURE: 3510200 -11227.2 169.598 259.498 169.598 -12282.6 84.5146 267.482 69.7401 -13162.7 GPRESSURE: 3510200 904.303 155.44 117.588 68.5158 269.484 62.6888 132.295 62.1261 -903.286 PRESSAVG: 3510200 623.572 175.609 81.6616 175.609 235.194 -96.7293 90.7882 -109.316 -895.262 GPRESSAVG: 3510200 631.603 171.986 80.4381 187.851 240.965 -99.1069 102.237 -104.887 -892.713 ENERGY: 3510200 6355.8984 12250.2005 4971.7478 248.1283 -113433.5228 1132.2283 2.4058 0.0000 35085.1614 -53387.7522 307.3944 -88472.9136 -53197.2201 307.7408 -12224.1534 90.1669 454999.6068 -12.1656 -6.7148 SMD 3510300 -10.5375 -5.6348 -29.7022 0 0 -7.90759 PRESSURE: 3510300 -12086.4 374.683 502.123 374.683 -12714.6 -499.444 518.091 -516.665 -12740 GPRESSURE: 3510300 194.974 245.421 235.929 199.135 58.8582 -440.434 204.99 -353.212 -554.217 PRESSAVG: 3510300 596.672 136.661 179.573 136.661 333.649 -105.196 194.52 -122.194 -915.537 GPRESSAVG: 3510300 585.395 137.524 177.775 125.148 334.968 -101.993 182.023 -124.185 -918.329 ENERGY: 3510300 6419.9274 12278.4100 4991.3869 233.7405 -113492.5882 1141.1986 3.0948 0.0000 35134.6153 -53290.2147 307.8276 -88424.8300 -53109.7279 308.2254 -12513.6642 -100.1284 455439.4344 4.9278 0.6778 SMD 3510400 -10.3353 -5.38923 -29.7628 0 -0 12.7752 PRESSURE: 3510400 -11503 263.301 90.5778 263.301 -12112.5 -77.5563 100.947 -102.418 -12869.9 GPRESSURE: 3510400 872.692 213.987 -18.1273 234.345 432.831 21.609 6.99969 -157.221 -607.373 PRESSAVG: 3510400 614.322 66.568 93.0566 66.568 173.873 -108.946 106.3 -132.004 -825.244 GPRESSAVG: 3510400 614.895 69.3168 93.8321 76.0174 169.668 -111.941 121.717 -128.78 -822.051 ENERGY: 3510400 6313.7718 12295.3964 4955.5801 246.1329 -113377.9784 1296.5645 2.0998 0.0000 35007.1455 -53261.2873 306.7108 -88268.4328 -53073.6791 308.5081 -12161.7766 232.7167 455574.2362 -12.3498 -12.4962 SMD 3510500 -10.9679 -5.60479 -29.8281 0 -0 35.1052 PRESSURE: 3510500 -11478.9 359.322 414.79 359.322 -12143.8 -123.545 423.573 -140.101 -13391.3 GPRESSURE: 3510500 504.5 89.6721 202.734 124.428 28.7078 -193.601 372.174 -65.5057 -1262.15 PRESSAVG: 3510500 746.71 103.623 145.636 103.623 245.802 -8.58804 153.768 -28.9556 -914.598 GPRESSAVG: 3510500 756.086 103.426 145.952 97.8039 237.905 -11.1584 154.52 -28.1949 -921.483 ENERGY: 3510500 6406.1477 12280.8524 5008.3959 255.1347 -113681.0807 1295.1469 2.3369 0.0000 35113.1973 -53319.8689 307.6400 -88433.0661 -53136.3965 308.5952 -12338.0012 -242.9815 455228.7504 25.9714 24.1697 SMD 3510600 -10.6723 -5.48041 -30.1326 0 -0 140.549 PRESSURE: 3510600 -11287 -32.9705 472.27 -32.9705 -12229.6 133.245 482.263 115.404 -12931.8 GPRESSURE: 3510600 885.928 -235.702 245.019 -0.741017 162.949 93.5111 183.994 143.97 -766.991 PRESSAVG: 3510600 676.865 130.863 253.105 130.863 278.109 -32.3738 262.934 -50.1364 -1004 GPRESSAVG: 3510600 664.926 128.873 252.658 130.418 283.462 -46.5079 261.374 -55.4943 -1001.22 ENERGY: 3510600 6391.2755 12147.4715 5065.8052 253.2810 -113878.6470 1481.6926 2.0851 0.0000 35242.3887 -53294.6475 308.7719 -88537.0362 -53111.5402 309.1427 -12149.4770 93.9620 454999.2245 -16.3423 -17.6110 SMD 3510700 -10.8157 -5.25057 -29.801 0 -0 25.0234 PRESSURE: 3510700 -10854.1 173.849 -44.5727 173.849 -11872.5 -210.855 -31.7407 -216.68 -12119.4 GPRESSURE: 3510700 1177.18 359.813 -28.0136 308.604 203.882 -181.839 -123.93 -133.179 -268.003 PRESSAVG: 3510700 640.921 33.5227 159.803 33.5227 262.933 -83.5583 174.327 -97.4111 -854.761 GPRESSAVG: 3510700 643.28 40.8493 160.4 29.0381 264.839 -61.5925 170.193 -90.4829 -853.996 ENERGY: 3510700 6330.8322 12348.2315 5053.5454 242.8903 -113652.4829 1249.5285 1.8846 0.0000 35166.9900 -53258.5805 308.1113 -88425.5705 -53070.7630 309.1625 -11615.3397 371.0188 454952.5645 16.3642 18.0409 SMD 3510800 -10.8971 -5.64562 -29.9802 0 -0 86.9027 PRESSURE: 3510800 -11526.5 70.9121 219.044 70.9121 -11445.7 -138.257 227.81 -142.569 -12189.5 GPRESSURE: 3510800 729.711 175.294 163.09 214.048 747.135 -172.096 122.703 -176.946 -437.444 PRESSAVG: 3510800 671.371 40.9808 40.9009 40.9808 89.9937 -18.0113 52.0681 -25.1394 -824.238 GPRESSAVG: 3510800 672.906 32.5799 47.7828 45.303 98.2502 -23.4847 42.8212 -32.6528 -826.759 ENERGY: 3510800 6267.4475 12160.4808 5043.9373 236.4885 -113473.1959 1119.8582 2.2312 0.0000 35407.8346 -53234.9180 310.2214 -88642.7526 -53045.5262 308.7112 -11720.5731 346.4673 454380.7507 -20.9577 -18.5343 SMD 3510900 -10.8028 -5.27975 -29.7281 0 0 -1.01248 PRESSURE: 3510900 -11259.7 37.0568 13.9048 37.0568 -11895.1 -13.0734 20.2159 -9.7508 -12245.1 GPRESSURE: 3510900 1144.1 113.484 242.227 116.985 666.411 28.5151 -36.1726 -186.739 -469.833 PRESSAVG: 3510900 668.965 59.5059 98.0713 59.5059 272.059 0.816408 103.408 -2.16972 -911.101 GPRESSAVG: 3510900 670.777 59.3687 89.4872 68.7754 272.219 4.7162 111.422 -10.0563 -907.133 ENERGY: 3510900 6301.7616 12349.4675 5041.4375 253.8125 -113337.9740 1066.6375 1.5719 0.0000 35044.2054 -53279.0801 307.0355 -88323.2855 -53098.7766 308.3741 -11799.9833 446.8928 454390.7852 9.9745 11.9543 SMD 3511000 -10.3264 -5.52491 -29.9732 0 -0 83.8023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3511000 -12126.8 182.429 31.9691 182.429 -12302 -183.62 26.2206 -174.893 -13037.9 GPRESSURE: 3511000 369.227 178.689 -107.744 55.6481 453.648 -83.0602 -43.7736 -100.599 -760.278 PRESSAVG: 3511000 621.791 29.4553 43.0941 29.4553 282.845 -72.9589 43.4362 -67.7858 -966.928 GPRESSAVG: 3511000 621.613 36.8596 48.1514 23.1888 291.384 -76.2606 45.6043 -49.4745 -968.655 TIMING: 3511000 CPU: 51684.6, 0.0230135/step Wall: 51684.6, 0.0230135/step, 23.9596 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3511000 6531.3161 12150.1645 4999.7570 251.7352 -113329.1914 1202.0849 1.6374 0.0000 34921.9938 -53270.5024 305.9648 -88192.4963 -53096.6399 308.2689 -12488.9299 20.8659 454514.2067 -20.7642 -18.5525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3511000 WRITING COORDINATES TO DCD FILE AT STEP 3511000 WRITING COORDINATES TO RESTART FILE AT STEP 3511000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3511000 FINISHED WRITING RESTART VELOCITIES SMD 3511100 -10.5885 -5.28375 -29.8455 0 -0 39.0848 PRESSURE: 3511100 -11511.5 251.415 374.305 251.415 -11981.2 51.1881 364.9 58.3527 -13145 GPRESSURE: 3511100 729.996 133.683 91.1868 182.776 115.692 -78.2343 143.099 40.1454 -1162.75 PRESSAVG: 3511100 640.769 86.4341 148.302 86.4341 245.49 15.9561 140.46 22.8707 -783.481 GPRESSAVG: 3511100 641.359 78.0787 147.621 81.5959 228.835 11.089 129.574 16.7126 -781.742 ENERGY: 3511100 6341.3725 12121.9828 5082.3105 260.5167 -113043.8068 800.4852 1.5579 0.0000 35229.5792 -53206.0021 308.6597 -88435.5812 -53018.7067 308.8799 -12212.5713 -105.6886 455471.3216 34.2593 29.4836 SMD 3511200 -10.872 -5.6233 -29.9558 0 -0 77.0603 PRESSURE: 3511200 -11618 -231.47 -254.943 -231.47 -12135.3 -231.237 -264.861 -233.853 -12474.5 GPRESSURE: 3511200 718.845 -138.081 -139.837 -75.7468 142.998 -246.634 -31.0862 -80.9721 -482.434 PRESSAVG: 3511200 620.044 -37.5139 43.4342 -37.5139 204.125 -10.697 33.41 -8.48183 -788.762 GPRESSAVG: 3511200 609.398 -31.5922 44.8854 -30.6449 199.296 -9.82267 32.8764 -6.19348 -785.065 ENERGY: 3511200 6389.0102 12160.1835 4988.7511 259.3672 -113391.6376 1263.6801 1.7085 0.0000 35030.2018 -53298.7353 306.9128 -88328.9370 -53112.6170 307.9547 -12075.9015 126.4697 455082.1378 11.8024 7.8765 LDB: ============= START OF LOAD BALANCING ============== 51696.8 LDB: ============== END OF LOAD BALANCING =============== 51696.8 SMD 3511300 -10.6189 -5.67664 -30.0654 0 -0 114.793 PRESSURE: 3511300 -11737.7 -76.3385 -130.107 -76.3385 -12016.9 -67.7732 -129.694 -62.3608 -12937.5 GPRESSURE: 3511300 426.687 -74.3006 96.5454 36.3932 327.074 115.578 16.3225 86.4745 -1016.24 PRESSAVG: 3511300 694.383 -176.479 40.5817 -176.479 195.683 -96.9812 36.7279 -93.6685 -944.427 GPRESSAVG: 3511300 702.264 -165.566 47.2196 -176.927 202.153 -90.3436 51.0546 -98.0614 -948.112 ENERGY: 3511300 6318.2127 12127.4156 5057.1329 264.9624 -113653.3635 1293.9437 2.1905 0.0000 35308.7387 -53280.7670 309.3532 -88589.5056 -53089.1886 308.3424 -12230.7021 -87.4941 456009.7625 -18.1204 -14.5649 LDB: ============= START OF LOAD BALANCING ============== 51699.1 LDB: TIME 51699.1 LOAD: AVG 1.51598 MAX 1.56058 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23287 LDB: TIME 51699.1 LOAD: AVG 1.51598 MAX 1.56058 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23287 LDB: ============== END OF LOAD BALANCING =============== 51699.1 SMD 3511400 -10.5794 -5.76919 -30.4467 0 -0 246.887 PRESSURE: 3511400 -11481.8 -20.0666 415.275 -20.0666 -12019.4 -160.321 416.894 -162.874 -12433 GPRESSURE: 3511400 475.012 9.09228 274.388 -73.6451 100.706 -105.526 325.549 -94.1623 -462.49 PRESSAVG: 3511400 645.641 -36.2667 69.7938 -36.2667 280.764 -65.0495 71.8488 -61.6529 -864.044 GPRESSAVG: 3511400 643.458 -43.1202 69.1471 -38.6352 284.537 -75.0476 52.8333 -66.8013 -870.184 ENERGY: 3511400 6244.4276 12214.7862 4983.2196 238.2160 -113413.5782 1121.0060 1.3807 0.0000 35218.7122 -53391.8300 308.5645 -88610.5422 -53204.6929 308.6416 -11978.0782 37.7426 455345.5299 20.7871 19.2707 SMD 3511500 -10.5673 -5.99198 -30.2077 0 -0 163.533 PRESSURE: 3511500 -11394.2 112.094 286.139 112.094 -12032 -275.764 291.785 -296.274 -13356.1 GPRESSURE: 3511500 994.749 275.908 123.673 75.383 185.626 -407.486 140.792 -149.443 -1134.82 PRESSAVG: 3511500 654.111 -28.7122 -64.4718 -28.7122 256.041 -218.85 -59.8529 -231.227 -927.045 GPRESSAVG: 3511500 660.462 -29.111 -75.8559 -28.7336 256.164 -220.475 -42.3016 -232.921 -927.268 ENERGY: 3511500 6381.6525 12204.0056 4965.6478 244.0772 -113475.1033 1228.5363 2.1824 0.0000 35043.3901 -53405.6114 307.0284 -88449.0015 -53214.3053 308.0275 -12260.7920 15.1864 455741.3280 -5.6308 -3.5472 SMD 3511600 -10.5607 -6.09124 -30.3985 0 -0 229.455 PRESSURE: 3511600 -11043.9 -30.8544 655.597 -30.8544 -11597.8 -31.3556 657.9 -46.1178 -12826.8 GPRESSURE: 3511600 966.327 301.373 325.546 327.788 721.742 -287.473 399.435 -224.074 -826.565 PRESSAVG: 3511600 603.574 -92.9846 121.983 -92.9846 281.687 -60.3346 124.922 -77.8733 -964.265 GPRESSAVG: 3511600 604.485 -96.7376 129.42 -90.6532 279.7 -54.5267 120.542 -69.3182 -958.225 ENERGY: 3511600 6447.7001 12220.1036 4950.3550 242.7781 -113663.5320 1385.7164 1.1061 0.0000 35064.4149 -53351.3577 307.2126 -88415.7727 -53163.7352 306.9251 -11822.8457 287.1681 454806.6732 -26.3346 -24.6799 SMD 3511700 -10.6827 -6.23438 -30.3605 0 -0 215.889 PRESSURE: 3511700 -11025.1 10.2797 -139.996 10.2797 -11814.2 -399.072 -138.577 -409.661 -12723 GPRESSURE: 3511700 1089.95 32.8959 -87.446 74.0693 552.194 -393.89 -153.065 -399.908 -798.208 PRESSAVG: 3511700 832.56 44.4699 25.4764 44.4699 228.288 -117.104 27.7238 -129.365 -917.937 GPRESSAVG: 3511700 828.898 33.9701 27.1975 44.6068 229.421 -113.364 34.3131 -137.33 -917.006 ENERGY: 3511700 6339.1782 12272.2663 4996.2961 237.5202 -113624.9430 1375.7309 0.9023 0.0000 35155.3952 -53247.6538 308.0097 -88403.0489 -53057.9005 308.5082 -11854.1136 281.3123 454915.5893 47.6369 47.1043 SMD 3511800 -10.6588 -5.83916 -30.4548 0 -0 248.303 PRESSURE: 3511800 -11747.7 -423.795 -134.855 -423.795 -12000.2 -300.333 -138.821 -309.735 -13790 GPRESSURE: 3511800 931.908 -252.31 -83.9677 -44.0961 384.814 -211.936 57.7488 -255.374 -1465.34 PRESSAVG: 3511800 772.618 -34.6672 -24.2599 -34.6672 300.116 -74.278 -23.5804 -82.8766 -1004.63 GPRESSAVG: 3511800 772.047 -21.5851 -29.5629 -41.1042 301.935 -74.9493 -24.4336 -72.2899 -1002.28 ENERGY: 3511800 6422.0620 12189.5374 5006.4903 230.3237 -113513.7223 1185.4959 0.8530 0.0000 35240.6405 -53238.3196 308.7566 -88478.9600 -53054.2708 308.6538 -12512.6697 -49.5377 454737.6506 22.7021 23.9026 SMD 3511900 -10.8098 -5.6308 -30.2941 0 -0 192.128 PRESSURE: 3511900 -11704.1 -324.27 69.6464 -324.27 -11627.4 18.157 69.0774 7.03758 -13338 GPRESSURE: 3511900 938.329 -22.785 346.388 -136.482 913.196 70.2804 256.183 166.23 -1006.84 PRESSAVG: 3511900 864.993 -55.0301 46.9979 -55.0301 255.393 42.5923 45.5316 30.5285 -1046.07 GPRESSAVG: 3511900 856.727 -48.2633 47.1264 -59.1292 251.732 44.7822 43.626 30.7038 -1044.88 ENERGY: 3511900 6300.4489 12199.0958 5032.4596 251.7103 -113521.8354 1319.2793 1.6924 0.0000 35171.8536 -53245.2954 308.1539 -88417.1490 -53055.6277 308.9417 -12223.1537 281.5601 454901.8398 24.7735 21.1919 SMD 3512000 -10.4462 -5.88594 -29.7284 0 0 -4.71912 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3512000 -11992.5 -68.6687 -202.597 -68.6687 -12428.2 48.5792 -201.326 46.4587 -13332.9 GPRESSURE: 3512000 452.145 90.377 -178.86 190.092 -25.4724 32.3665 64.9323 -3.85728 -1202.84 PRESSAVG: 3512000 782.94 -63.034 36.3773 -63.034 361.765 14.0721 37.9426 7.43792 -1104.49 GPRESSAVG: 3512000 783.494 -66.6641 38.3209 -59.7215 362.858 12.6718 31.571 -2.54919 -1111.53 TIMING: 3512000 CPU: 51707.6, 0.0230594/step Wall: 51707.6, 0.0230594/step, 24.001 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3512000 6342.3732 12215.6222 4965.0908 241.6036 -113641.2013 1244.9185 1.0006 0.0000 35514.0020 -53116.5905 311.1516 -88630.5925 -52927.4354 309.1622 -12584.5277 -258.7211 455258.7859 13.4043 11.6073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3512000 WRITING COORDINATES TO DCD FILE AT STEP 3512000 WRITING COORDINATES TO RESTART FILE AT STEP 3512000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3512000 FINISHED WRITING RESTART VELOCITIES SMD 3512100 -11.0186 -5.59554 -30.2682 0 -0 182.447 PRESSURE: 3512100 -11516.8 -141.854 -96.3619 -141.854 -12146.7 91.9634 -97.287 80.6786 -13599.4 GPRESSURE: 3512100 914.292 120.799 -45.6931 -60.0256 433.264 -96.0901 38.403 -55.8243 -1144 PRESSAVG: 3512100 743.719 -24.1353 -24.7025 -24.1353 223.179 6.86169 -25.325 1.24058 -992.326 GPRESSAVG: 3512100 751.772 -36.0471 -21.1834 -10.7736 227.036 6.10395 -23.0214 -0.0893636 -990.804 ENERGY: 3512100 6377.5147 12235.3174 5003.1975 232.5341 -113777.0564 1448.3777 1.2158 0.0000 35384.3107 -53094.5885 310.0153 -88478.8992 -52907.4515 309.7725 -12420.9665 67.8533 454454.1418 -8.4765 -3.9990 SMD 3512200 -10.9814 -5.66372 -29.947 0 -0 70.5332 PRESSURE: 3512200 -11845.2 -528.687 -175.936 -528.687 -12250.6 57.8558 -173.263 36.2404 -13255.1 GPRESSURE: 3512200 618.586 -142.762 34.7893 -248.554 206.689 181.902 -65.46 307.251 -984.076 PRESSAVG: 3512200 733.017 -88.1014 -118.848 -88.1014 371.962 81.0542 -116.71 65.4493 -1088.53 GPRESSAVG: 3512200 734.668 -76.6255 -117.352 -104.354 365.319 82.6293 -120.255 76.3518 -1085.8 ENERGY: 3512200 6474.7760 12241.6498 4963.5312 235.4374 -113421.8652 1316.3450 3.0416 0.0000 35211.8426 -52975.2417 308.5043 -88187.0843 -52795.5788 309.6915 -12450.3067 -52.9335 455074.0228 5.4819 4.7281 SMD 3512300 -10.8476 -5.97266 -29.7303 0 0 -5.11426 PRESSURE: 3512300 -11219.5 -125.632 -212.892 -125.632 -12107.7 -34.9568 -204.734 -45.2802 -12917 GPRESSURE: 3512300 963.834 -30.7959 -62.4387 -161.65 356.933 165.774 50.4371 -46.576 -1020.86 PRESSAVG: 3512300 766.424 -86.4154 -64.9635 -86.4154 332.745 40.9365 -60.0953 24.3428 -1036.17 GPRESSAVG: 3512300 762.078 -84.1372 -71.3686 -77.964 331.439 43.0677 -52.8475 16.013 -1043.8 ENERGY: 3512300 6473.6688 12224.5928 5000.9748 256.8759 -113480.3463 1305.4433 2.9339 0.0000 35161.2216 -53054.6351 308.0608 -88215.8568 -52878.6918 309.8995 -12081.4310 99.9693 454696.5571 21.0005 16.5726 SMD 3512400 -11.1682 -5.73431 -29.949 0 -0 70.5094 PRESSURE: 3512400 -11409.4 147.224 -247.162 147.224 -12570.9 -275.432 -230.22 -276.084 -12970.4 GPRESSURE: 3512400 863.799 121.736 -30.546 193.74 41.5111 -8.57538 -137.704 -28.6228 -1159.93 PRESSAVG: 3512400 807.757 -120.888 68.9417 -120.888 329.463 -22.3762 81.9178 -24.3097 -1122.49 GPRESSAVG: 3512400 797.07 -136.842 63.6957 -110.643 339.325 -25.2629 87.5698 -16.5679 -1120.05 ENERGY: 3512400 6393.8857 12226.6387 5002.2762 251.1116 -113233.2991 967.8158 3.3937 0.0000 35259.8609 -53128.3166 308.9250 -88388.1775 -52943.8483 309.0757 -12316.8989 -84.8737 455979.2211 4.9114 5.4476 SMD 3512500 -11.1482 -5.59575 -29.8575 0 -0 38.3908 PRESSURE: 3512500 -10228.3 -481.808 -192.483 -481.808 -11865.8 -517.563 -180.439 -527.898 -13096.7 GPRESSURE: 3512500 1566.96 -241.065 -122.445 -342.271 585.022 -252.034 -158.373 -182.032 -852.363 PRESSAVG: 3512500 837.815 -137.437 69.8583 -137.437 285.945 -60.8302 87.0605 -65.6161 -1151.21 GPRESSAVG: 3512500 839.251 -122.775 83.5855 -150.013 284.81 -55.4079 81.7727 -70.0574 -1146.34 ENERGY: 3512500 6389.7189 12238.1444 5029.7001 234.7105 -113456.2518 1283.2352 1.8718 0.0000 35126.3552 -53152.5158 307.7553 -88278.8710 -52969.9571 308.6970 -11730.2664 433.2076 455320.6865 -9.1496 -7.4272 SMD 3512600 -10.5371 -5.64 -29.8299 0 -0 28.4444 PRESSURE: 3512600 -11377.7 -377.386 -196.95 -377.386 -11837.5 -211.637 -182.629 -219.377 -13604.2 GPRESSURE: 3512600 738.786 -254.392 -92.2625 -255.968 344.106 69.4876 23.9241 42.3066 -1429.93 PRESSAVG: 3512600 911.024 -53.9472 55.1748 -53.9472 265.07 -74.7971 66.4607 -85.9306 -1172.2 GPRESSAVG: 3512600 920.177 -61.611 45.1026 -48.5016 253.331 -76.2536 60.7864 -85.7003 -1178.85 ENERGY: 3512600 6437.0352 12261.9457 5022.8146 265.5038 -113295.4394 1053.2475 1.5987 0.0000 35179.3801 -53073.9138 308.2198 -88253.2939 -52887.7531 309.4172 -12273.1238 -115.6791 455872.8964 1.2967 -1.7807 SMD 3512700 -10.6684 -5.96246 -29.9831 0 -0 81.317 PRESSURE: 3512700 -12000.6 -174.595 243.13 -174.595 -11775.5 87.3137 268.613 78.3908 -12921.9 GPRESSURE: 3512700 667.657 -96.153 342.204 -67.1161 669.135 165.611 251.355 208.744 -747.803 PRESSAVG: 3512700 791.055 -123.798 146.848 -123.798 377.693 -107.254 166.647 -112.222 -1183.2 GPRESSAVG: 3512700 797.687 -112.609 148.009 -126.19 372.149 -106.361 174.274 -116.144 -1174.7 ENERGY: 3512700 6421.9386 12207.4411 5023.1522 254.6401 -113629.5811 1379.8484 3.6951 0.0000 35331.8063 -53007.0593 309.5553 -88338.8656 -52828.7890 309.7956 -12232.6770 196.3296 454902.3817 -4.8182 -1.6197 SMD 3512800 -10.6486 -5.54214 -29.9417 0 -0 66.605 PRESSURE: 3512800 -12151.3 122.815 -52.974 122.815 -12155.1 -618.784 -32.3989 -633.709 -13568.8 GPRESSURE: 3512800 124.983 6.31338 -57.3679 -80.5115 41.4442 -591.698 -8.81711 -637.205 -1450.71 PRESSAVG: 3512800 781.291 -208.133 140.912 -208.133 393.819 -121.371 162.241 -136.666 -1068.99 GPRESSAVG: 3512800 773.595 -211.819 142.014 -203.785 406.18 -121.327 152.736 -137.723 -1070.98 ENERGY: 3512800 6376.9922 12277.6109 5024.4448 262.3901 -113109.1488 983.2575 3.2027 0.0000 35196.9324 -52984.3182 308.3736 -88181.2506 -52796.0284 309.7408 -12625.0777 -428.0955 455454.2813 35.3717 36.2662 SMD 3512900 -10.7579 -5.77138 -30.0501 0 -0 103.906 PRESSURE: 3512900 -10926.3 326.025 281.964 326.025 -11921.5 68.7682 296.367 44.4156 -13009.5 GPRESSURE: 3512900 1348.99 198.301 103.762 190.181 389.633 3.35486 23.2621 -50.9311 -828.873 PRESSAVG: 3512900 831.692 -105.252 232.82 -105.252 250.665 -59.5815 248.631 -78.4666 -1089.9 GPRESSAVG: 3512900 825.537 -113.484 227.045 -111.312 251.036 -54.796 251.162 -74.2597 -1089.76 ENERGY: 3512900 6325.0558 12406.3407 5023.0144 239.1346 -113610.3743 1267.4077 3.2347 0.0000 35410.0619 -52936.1247 310.2409 -88346.1866 -52750.1601 310.5955 -11952.4302 303.2506 455150.7024 -2.5131 -4.3951 SMD 3513000 -10.9081 -5.44093 -29.9757 0 -0 77.7224 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3513000 -11371 -15.3659 704.011 -15.3659 -12433.1 147.373 712.475 127.279 -13373.3 GPRESSURE: 3513000 773.021 51.1874 344.824 -155.217 21.0507 96.2327 398.918 58.9413 -1279.13 PRESSAVG: 3513000 921.021 -30.0428 151.587 -30.0428 351.048 -86.5577 163.912 -108.786 -1161.2 GPRESSAVG: 3513000 922.873 -28.6352 160.634 -32.3689 351.848 -91.5638 159.725 -109.881 -1167.65 TIMING: 3513000 CPU: 51730.6, 0.022974/step Wall: 51730.6, 0.022974/step, 23.9057 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3513000 6400.2748 12281.4681 5049.0039 246.4827 -113501.3364 1252.6296 1.8216 0.0000 35198.6844 -53070.9713 308.3890 -88269.6556 -52883.9581 310.3214 -12392.4572 -161.6869 455755.8563 36.9563 35.6918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3513000 WRITING COORDINATES TO DCD FILE AT STEP 3513000 WRITING COORDINATES TO RESTART FILE AT STEP 3513000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3513000 FINISHED WRITING RESTART VELOCITIES SMD 3513100 -10.3227 -5.60148 -29.7226 0 0 -10.5509 PRESSURE: 3513100 -10984.8 -250.795 218.463 -250.795 -12007.5 -444.517 215.174 -454.215 -12738.3 GPRESSURE: 3513100 944.737 -191.548 347.664 -198.005 245.591 -310.861 344.112 -371.965 -800.556 PRESSAVG: 3513100 783.97 -38.7845 120.567 -38.7845 246.536 -119.436 124.581 -135.132 -1053.86 GPRESSAVG: 3513100 790.311 -24.7457 118.908 -45.4883 235.016 -120.832 126.92 -131.996 -1054.05 ENERGY: 3513100 6400.8769 12305.9812 5051.4031 228.8272 -113476.8337 1289.9742 1.1509 0.0000 35138.1834 -53060.4368 307.8589 -88198.6202 -52875.9377 309.5381 -11910.2052 129.9239 455940.4104 -7.7834 -9.5740 SMD 3513200 -10.2282 -5.87349 -29.7464 0 0 -2.64001 PRESSURE: 3513200 -11684.2 -273.086 230.13 -273.086 -11854.7 -198.648 227.654 -207.744 -12871.9 GPRESSURE: 3513200 552.17 -110.194 163.381 -141.77 249.061 -156.072 76.6397 -266.855 -806.351 PRESSAVG: 3513200 760.796 13.4214 101.058 13.4214 239.056 -155.007 96.1919 -164.392 -930.616 GPRESSAVG: 3513200 767.846 -4.57901 91.552 19.6716 244.673 -156.598 106.489 -169.884 -928.421 ENERGY: 3513200 6365.5710 12287.6895 5009.4333 232.1502 -113552.4802 1258.4788 0.8437 0.0000 35423.4821 -52974.8316 310.3585 -88398.3137 -52789.5241 310.0780 -12136.9534 -1.7067 455462.6206 23.0789 28.0329 SMD 3513300 -10.4179 -5.68054 -29.7634 0 -0 2.9217 PRESSURE: 3513300 -11290.2 -257.068 178.144 -257.068 -11870.2 279.771 180.993 269.979 -13155.8 GPRESSURE: 3513300 863.818 37.1778 216.581 -175.311 281.789 222.945 90.7533 177.869 -919.222 PRESSAVG: 3513300 788.54 -103.757 34.6864 -103.757 346.95 -93.9081 34.5541 -100.548 -1099.47 GPRESSAVG: 3513300 782.878 -100.975 33.0668 -102.8 347.545 -97.847 26.9802 -91.372 -1096.34 ENERGY: 3513300 6235.9405 12427.6489 5033.5067 235.5453 -113601.6425 1386.7914 0.9550 0.0000 35353.3683 -52927.8866 309.7442 -88281.2548 -52735.0612 310.5391 -12105.3766 75.4615 455312.2920 12.0080 11.3626 SMD 3513400 -10.6268 -5.66636 -30.1426 0 -0 134.299 PRESSURE: 3513400 -11312.9 28.4949 -80.236 28.4949 -11988.7 -263.834 -69.5574 -269.459 -13316 GPRESSURE: 3513400 878.665 -143.05 36.0703 70.6112 385.338 -181.359 72.7413 -243.561 -933.523 PRESSAVG: 3513400 832.272 0.65786 40.4732 0.65786 285.806 -141.018 50.4793 -146.579 -1147.82 GPRESSAVG: 3513400 824.509 10.8434 51.6054 3.54783 290.043 -125.401 56.7338 -160.478 -1149.4 ENERGY: 3513400 6407.5217 12200.8562 5001.3209 241.7013 -113695.2258 1512.0637 1.4391 0.0000 35444.5510 -52885.7718 310.5431 -88330.3228 -52697.2956 309.2532 -12205.8748 110.1601 456027.5225 -9.9142 -11.6158 SMD 3513500 -10.4122 -5.95906 -29.3952 0 0 -125.684 PRESSURE: 3513500 -11410 7.0216 -73.0033 7.0216 -11830.6 -227.338 -61.8503 -238.372 -13755.6 GPRESSURE: 3513500 577.961 -116.994 232.907 -168.586 403.334 -286.075 186.908 -80.7425 -1530.47 PRESSAVG: 3513500 755.633 27.2576 62.1529 27.2576 295.156 -67.7281 74.0032 -75.8298 -988.39 GPRESSAVG: 3513500 755.368 23.0516 55.3982 21.046 291.925 -83.5464 72.6473 -68.0504 -991.158 ENERGY: 3513500 6404.8454 12369.9678 4985.2154 262.1832 -113297.1487 1037.1256 1.8721 0.0000 35367.2164 -52868.7227 309.8656 -88235.9391 -52683.8055 310.3181 -12332.0702 -183.0572 455990.6755 20.7997 18.7120 SMD 3513600 -10.8061 -5.69954 -29.7308 0 0 -9.45533 PRESSURE: 3513600 -11390.4 50.3632 226.33 50.3632 -12417.1 139.997 231.072 126.712 -13406.3 GPRESSURE: 3513600 808.439 -63.9513 182.896 -10.5828 252.564 46.1827 123.01 58.4391 -1228.48 PRESSAVG: 3513600 873.998 -22.6185 104.006 -22.6185 264.196 -186.716 111.456 -197.998 -1015.44 GPRESSAVG: 3513600 880.533 -24.4362 104.042 -22.9468 271.148 -178.763 108.469 -194.168 -1020.39 ENERGY: 3513600 6523.0693 12383.0410 4987.9370 229.7577 -113617.4341 1351.5041 1.2463 0.0000 35334.8472 -52806.0316 309.5820 -88140.8788 -52620.6153 310.5745 -12404.6066 -55.8256 455994.0154 40.9190 43.7645 SMD 3513700 -10.5126 -6.08517 -29.7747 0 -0 5.44534 PRESSURE: 3513700 -11058.8 54.1131 -160.502 54.1131 -12237 -231.454 -152.67 -235.526 -13393.4 GPRESSURE: 3513700 987.674 -217.929 63.0317 -138.077 399.723 14.6634 146.668 -140.473 -1105.8 PRESSAVG: 3513700 821.404 -36.6573 177.402 -36.6573 212.246 -121.322 183.245 -129.268 -992.636 GPRESSAVG: 3513700 818.163 -41.9743 175.565 -33.2962 211.361 -116.975 185.063 -138.277 -990.396 ENERGY: 3513700 6360.6568 12339.4021 4997.6949 258.6469 -113459.1711 1193.4473 0.7515 0.0000 35419.7679 -52888.8037 310.3260 -88308.5716 -52703.2754 310.5165 -12229.7238 93.8653 455483.4603 13.6711 13.0429 SMD 3513800 -10.8702 -6.12116 -29.6052 0 0 -53.774 PRESSURE: 3513800 -11046.9 46.379 -123.16 46.379 -12535.3 -283.042 -113.497 -287.937 -13264.9 GPRESSURE: 3513800 762.387 -133.246 -9.96655 264.97 -196.556 23.4213 153.064 -192.241 -1055.54 PRESSAVG: 3513800 906.728 -5.17692 52.7625 -5.17692 85.9958 -75.8007 63.4603 -79.5803 -987.174 GPRESSAVG: 3513800 898.335 7.32034 68.2876 -6.14067 83.8672 -80.2803 60.788 -76.6019 -979.786 ENERGY: 3513800 6383.7737 12396.4308 5047.1895 241.4765 -113359.7230 1105.3438 1.2955 0.0000 35461.8392 -52722.3740 310.6946 -88184.2132 -52537.5228 310.5584 -12282.3603 -163.2378 455040.5910 1.8502 0.8056 SMD 3513900 -10.7666 -5.71169 -29.7449 0 0 -5.59003 PRESSURE: 3513900 -11765 -51.5809 -288.856 -51.5809 -12556.5 31.8638 -285.224 20.4491 -12842.5 GPRESSURE: 3513900 622.708 -85.3883 27.3836 -113.966 -75.2713 -93.3839 -56.3604 -29.9215 -929.713 PRESSAVG: 3513900 700.815 -32.4142 3.08451 -32.4142 235.349 -25.1595 10.5021 -34.4963 -951.354 GPRESSAVG: 3513900 708.716 -43.556 -7.66325 -26.1823 235.327 -25.7984 7.86063 -37.8644 -959.963 ENERGY: 3513900 6467.3914 12117.6963 4995.8219 241.1940 -113183.8000 1059.9284 0.8279 0.0000 35496.7683 -52804.1718 311.0006 -88300.9401 -52615.5454 311.1037 -12387.9830 -127.4253 455859.4787 -5.0631 -5.3067 SMD 3514000 -10.8104 -5.62044 -29.8018 0 -0 13.8345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3514000 -11281.7 84.2633 8.45061 84.2633 -12104.7 -179.943 22.1654 -194.633 -13273.5 GPRESSURE: 3514000 1009.71 58.291 130.472 -27.8354 511.132 -109.697 182.062 -166.811 -1130.58 PRESSAVG: 3514000 773.567 -66.7245 20.8997 -66.7245 195.225 -113.296 31.2226 -126.945 -1014.78 GPRESSAVG: 3514000 782.157 -63.968 22.5141 -67.8237 191.972 -111.084 37.6412 -125.861 -1008.1 TIMING: 3514000 CPU: 51753.6, 0.0229884/step Wall: 51753.6, 0.0229884/step, 23.9143 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3514000 6464.0057 12308.4023 4955.3968 267.9282 -113742.3932 1399.2126 1.3748 0.0000 35563.0992 -52782.9736 311.5818 -88346.0727 -52597.1617 311.6561 -12219.9503 130.0862 455488.0344 -15.3297 -11.3237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3514000 WRITING COORDINATES TO DCD FILE AT STEP 3514000 WRITING COORDINATES TO RESTART FILE AT STEP 3514000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3514000 FINISHED WRITING RESTART VELOCITIES SMD 3514100 -10.7197 -5.99775 -29.7257 0 0 -12.9502 PRESSURE: 3514100 -11467.5 124.756 -5.97369 124.756 -12796.9 -222.41 4.87173 -237.152 -13339.6 GPRESSURE: 3514100 556.022 196.32 129.971 -60.7831 -185.8 -36.9464 150.004 -33.0929 -1356.09 PRESSAVG: 3514100 875.604 -90.7745 1.51664 -90.7745 275.328 13.553 14.3212 -3.3674 -1040.52 GPRESSAVG: 3514100 863.359 -87.1533 0.793236 -86.5779 275.902 14.6421 15.0286 -6.08341 -1040.26 ENERGY: 3514100 6417.8432 12318.3790 4991.3392 245.5604 -113489.8815 1089.6305 1.4385 0.0000 35599.3407 -52826.3500 311.8993 -88425.6907 -52636.5704 312.1231 -12534.6739 -328.6218 456116.6391 36.8056 33.0003 SMD 3514200 -10.8261 -5.87261 -29.2777 0 0 -168.934 PRESSURE: 3514200 -11023.7 -351.424 -352.377 -351.424 -12506.3 -296.849 -338.671 -314.67 -13048.2 GPRESSURE: 3514200 1074.56 -195.057 99.0145 -295.799 -80.7911 -380.558 -186.595 -152.328 -805.387 PRESSAVG: 3514200 814.021 -65.529 -13.2697 -65.529 127.488 -101.353 -1.42621 -118.862 -957.315 GPRESSAVG: 3514200 822.264 -65.4237 -4.99117 -73.1532 132.136 -106.796 -4.15865 -107.417 -963.808 ENERGY: 3514200 6475.7048 12224.6903 5023.4924 240.0453 -113408.8555 1225.9521 1.4311 0.0000 35428.8352 -52788.7044 310.4054 -88217.5396 -52606.0409 310.9365 -12192.7452 62.7931 455342.6207 -5.2686 -3.1359 SMD 3514300 -10.954 -5.70804 -29.987 0 -0 77.1295 PRESSURE: 3514300 -11370.2 -625.012 -39.4426 -625.012 -12012.6 -340.949 -32.3667 -353.418 -13252.1 GPRESSURE: 3514300 650.003 -308.66 265.726 -314.327 189.308 -201.223 272.642 -156.563 -1074.51 PRESSAVG: 3514300 813.485 -123.966 7.18646 -123.966 199.373 -95.6843 19.3264 -110.453 -966.112 GPRESSAVG: 3514300 815.808 -116.476 7.25972 -117.708 192.52 -94.4124 14.5076 -109.168 -961.263 ENERGY: 3514300 6395.0521 12317.3781 5013.0999 241.9001 -113241.4379 1113.8256 1.1580 0.0000 35396.0888 -52762.9353 310.1185 -88159.0241 -52568.9036 310.3398 -12211.6054 -78.3986 456086.5645 15.5821 15.6882 SMD 3514400 -10.6607 -6.18802 -30.3782 0 -0 212.68 PRESSURE: 3514400 -11052.4 -816.448 52.6287 -816.448 -12202.8 -91.8037 56.6368 -105.063 -12517.1 GPRESSURE: 3514400 925.293 -254.181 179.144 -312.939 -78.4206 87.1365 28.432 -7.1543 -607.339 PRESSAVG: 3514400 785.315 -172.949 60.675 -172.949 164.08 -99.3085 62.1675 -111.615 -906.623 GPRESSAVG: 3514400 786.861 -182.369 50.2472 -164.124 167.81 -87.4567 70.9602 -116.961 -914.668 ENERGY: 3514400 6447.2233 12197.2987 5033.7033 244.2521 -113208.6025 1182.9114 0.8322 0.0000 35389.8088 -52712.5726 310.0635 -88102.3814 -52528.4241 310.2249 -11924.1068 79.8443 456811.5242 14.2573 13.3342 SMD 3514500 -10.702 -6.24609 -30.2956 0 -0 183.647 PRESSURE: 3514500 -11182.4 -433.671 -136.495 -433.671 -11848.6 -68.4361 -129.491 -75.1542 -13039.2 GPRESSURE: 3514500 901.817 -217.671 104 -77.7814 238.788 37.7977 25.1811 -46.3788 -1093.78 PRESSAVG: 3514500 817.234 -134.28 75.5407 -134.28 95.7908 65.633 81.504 60.2006 -980.448 GPRESSAVG: 3514500 811.383 -135.223 77.9693 -133.181 95.5264 45.7638 74.1252 68.4481 -980.748 ENERGY: 3514500 6484.1072 12305.1695 4973.5814 260.1498 -113305.2547 1270.9492 0.6471 0.0000 35358.1173 -52652.5331 309.7858 -88010.6504 -52465.4307 310.2763 -12023.3809 15.6081 456268.1073 -22.4744 -24.6130 SMD 3514600 -10.9931 -5.4068 -29.9226 0 -0 53.7177 PRESSURE: 3514600 -11562.9 -620.185 -525.82 -620.185 -12022.5 133.805 -508.548 126.852 -13307 GPRESSURE: 3514600 652.938 -292.806 -450.259 -241.678 34.901 121.4 -454.032 336.431 -1446.65 PRESSAVG: 3514600 879.729 -160.773 22.3642 -160.773 166.608 -17.5373 33.6113 -23.115 -1010.46 GPRESSAVG: 3514600 872.923 -164.079 26.7115 -176.344 168.918 -16.251 34.7004 -18.6507 -1012.94 ENERGY: 3514600 6348.1865 12285.1871 5072.2945 234.1744 -113126.3503 1081.6956 1.9942 0.0000 35406.0778 -52696.7401 310.2060 -88102.8180 -52500.7979 310.9151 -12297.4543 -252.9360 456228.8455 11.9580 9.6330 SMD 3514700 -11.2348 -5.35175 -30.0387 0 -0 93.7002 PRESSURE: 3514700 -11270.3 -104.575 -10.3621 -104.575 -12299 273.371 -0.451771 265.862 -12959.8 GPRESSURE: 3514700 921.875 35.8094 -124.263 118.716 78.8253 109.004 18.0313 47.1279 -909.421 PRESSAVG: 3514700 836.204 -83.9224 24.1988 -83.9224 269.773 24.906 38.4614 17.6492 -1116.79 GPRESSAVG: 3514700 841.77 -80.1823 15.4638 -84.7087 270.945 30.0782 41.5229 5.48296 -1109.02 ENERGY: 3514700 6353.1883 12304.3266 5010.9461 260.3315 -113373.6746 1146.9984 1.4818 0.0000 35531.5273 -52764.8746 311.3051 -88296.4019 -52571.5541 310.2750 -12176.3753 30.4265 455990.8533 -3.6029 1.2326 SMD 3514800 -10.757 -5.60481 -29.4798 0 0 -100.807 PRESSURE: 3514800 -11214.1 -305.605 571.67 -305.605 -11745.4 189.742 583.56 172.269 -13036 GPRESSURE: 3514800 1015.12 -185.147 466.673 -258.006 783.84 72.1672 547.34 108.789 -871.674 PRESSAVG: 3514800 772.282 -18.5916 28.9593 -18.5916 230.685 -20.886 40.279 -30.0887 -969.002 GPRESSAVG: 3514800 767.22 -18.4874 42.5464 -20.4196 232.291 -21.106 38.8697 -30.3237 -964.507 ENERGY: 3514800 6318.6580 12223.9141 4992.9057 258.4605 -113255.5081 1238.5362 2.6680 0.0000 35393.5504 -52826.8152 310.0963 -88220.3657 -52646.9659 310.5759 -11998.5079 309.0949 455640.6089 11.3217 11.6680 SMD 3514900 -10.7768 -5.37159 -30.0639 0 -0 101.754 PRESSURE: 3514900 -11277.2 -255.295 365.946 -255.295 -12138.9 532.029 374.296 523.026 -13272 GPRESSURE: 3514900 902.077 -201.211 357.045 -114.73 578.525 560.529 398.173 256.905 -1207.93 PRESSAVG: 3514900 874.651 -112.552 111.919 -112.552 272.336 -35.8164 125.333 -50.2577 -1187.23 GPRESSAVG: 3514900 884.082 -112.922 100.126 -118.708 266.749 -29.879 128.518 -58.9908 -1188.13 ENERGY: 3514900 6428.2221 12288.2164 5038.1602 237.7993 -113609.7326 1536.1777 2.0295 0.0000 35198.5053 -52880.6220 308.3874 -88079.1273 -52701.7324 310.2332 -12229.3603 90.8919 456107.2414 -13.4126 -12.4345 SMD 3515000 -10.8987 -5.70778 -30.1289 0 -0 123.991 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3515000 -11793.8 -366.395 -86.4171 -366.395 -12319.3 -304.991 -80.4072 -315.758 -12637.7 GPRESSURE: 3515000 382.443 -182.127 -141.032 -163.3 -13.8284 -236.851 -26.9277 -223.272 -813.687 PRESSAVG: 3515000 807.763 -218.559 75.475 -218.559 285.263 15.2765 81.8858 6.13778 -1131.81 GPRESSAVG: 3515000 807.953 -217.143 76.5313 -204.878 284.877 10.9681 74.076 8.54278 -1136.04 TIMING: 3515000 CPU: 51776.6, 0.0229683/step Wall: 51776.6, 0.0229683/step, 23.8871 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3515000 6454.8271 12307.5845 5033.0931 261.8872 -113374.9712 1172.0939 1.5289 0.0000 35260.6287 -52883.3279 308.9317 -88143.9566 -52709.1282 309.9617 -12250.2586 -148.3574 456436.8834 -12.9296 -14.4049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3515000 WRITING COORDINATES TO DCD FILE AT STEP 3515000 WRITING COORDINATES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART VELOCITIES SMD 3515100 -10.7378 -5.88077 -30.2781 0 -0 175.47 PRESSURE: 3515100 -11421.2 -265.939 247.056 -265.939 -11643.7 430.784 251.637 430.482 -12607.2 GPRESSURE: 3515100 1211.31 -41.4671 289.876 -256.748 481.623 436.668 172.078 257.06 -395.978 PRESSAVG: 3515100 655.78 -55.9547 84.1421 -55.9547 358.825 134.76 92.1337 128.822 -1009.7 GPRESSAVG: 3515100 645.432 -54.2944 87.6032 -59.2022 364.341 129.915 103.481 139.678 -1005.95 ENERGY: 3515100 6379.4226 12244.4549 5008.4472 278.5419 -113526.3298 1306.9813 1.6287 0.0000 35462.8692 -52843.9841 310.7036 -88306.8533 -52660.2670 310.6861 -11890.7024 432.3188 454269.4368 1.6364 1.2745 SMD 3515200 -10.7817 -5.58963 -30.4496 0 -0 234.688 PRESSURE: 3515200 -11680.4 -158.478 -322.662 -158.478 -12530.4 347.046 -321.848 343.405 -13360.1 GPRESSURE: 3515200 452.861 -126.317 -161.939 0.717371 -318.229 76.63 -191.619 37.9541 -1447.28 PRESSAVG: 3515200 762.091 -125.306 69.0306 -125.306 197.254 154.71 69.5667 152.304 -922.69 GPRESSAVG: 3515200 767.055 -129.85 76.443 -127.498 186.791 161.992 56.9804 134.249 -930.173 ENERGY: 3515200 6430.4115 12284.4878 4987.4678 258.9288 -113278.8458 1098.2242 1.9899 0.0000 35289.3214 -52928.0144 309.1831 -88217.3358 -52743.0994 310.2954 -12523.6324 -437.5478 455591.8403 12.2184 7.8909 LDB: ============= START OF LOAD BALANCING ============== 51788.8 LDB: ============== END OF LOAD BALANCING =============== 51788.8 SMD 3515300 -10.7201 -5.6217 -30.1857 0 -0 142.68 PRESSURE: 3515300 -11131.3 -76.9051 186.126 -76.9051 -11801.5 293.562 194.863 293.971 -12748.4 GPRESSURE: 3515300 764.496 103.945 144.651 147.753 480.127 157.68 196.414 258.163 -772.914 PRESSAVG: 3515300 791.777 -30.1644 29.593 -30.1644 151.203 52.7771 34.5318 49.0911 -902.621 GPRESSAVG: 3515300 780.979 -34.2076 13.4112 -22.0462 156.823 49.2682 38.9321 53.1625 -904.593 ENERGY: 3515300 6378.8710 12275.3936 4975.8261 222.2765 -113565.7915 1315.0647 1.9476 0.0000 35412.9452 -52983.4668 310.2662 -88396.4120 -52798.0986 309.4997 -11893.7310 157.2363 454201.9678 13.4530 11.0694 LDB: ============= START OF LOAD BALANCING ============== 51791.1 LDB: TIME 51791.1 LOAD: AVG 1.50349 MAX 1.53045 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21939 LDB: TIME 51791.1 LOAD: AVG 1.50349 MAX 1.53045 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21939 LDB: ============== END OF LOAD BALANCING =============== 51791.1 SMD 3515400 -10.8558 -5.46325 -29.7721 0 0 -1.35415 PRESSURE: 3515400 -11531.8 -42.9139 -152.532 -42.9139 -11846.8 216.354 -135.428 212.267 -13658.6 GPRESSURE: 3515400 482.742 79.6626 21.4421 155.501 153.245 10.3078 24.0689 170.946 -1569.72 PRESSAVG: 3515400 779.804 4.34515 73.3819 4.34515 254.59 22.2989 86.5241 22.7694 -1076.72 GPRESSAVG: 3515400 784.782 -3.98267 81.8571 -4.05183 257.832 27.2115 81.3456 26.18 -1070.59 ENERGY: 3515400 6395.8715 12177.4748 5018.6821 241.1782 -113358.8710 1063.5678 2.7703 0.0000 35402.6679 -53056.6586 310.1762 -88459.3265 -52870.1155 309.7383 -12345.7528 -311.2434 454432.0277 -14.1099 -9.3238 SMD 3515500 -11.0358 -5.29693 -29.9057 0 -0 44.7253 PRESSURE: 3515500 -11088.3 -75.0425 137.762 -75.0425 -11951 -26.587 151.182 -22.7178 -12913.7 GPRESSURE: 3515500 1143.46 125.097 183.692 25.8351 462.134 -158.131 57.1462 -65.6088 -1012.39 PRESSAVG: 3515500 789.963 24.1407 -4.55404 24.1407 244.313 53.7682 9.26222 55.5665 -1144.11 GPRESSAVG: 3515500 798.857 29.7638 -4.74467 18.2174 245.042 48.0391 5.30527 62.151 -1142.07 ENERGY: 3515500 6317.9309 12234.5548 4985.6182 232.0676 -113284.9470 1106.2504 2.0152 0.0000 35338.4957 -53068.0143 309.6139 -88406.5100 -52884.5863 309.7224 -11984.3402 197.7342 453802.5812 -36.6120 -32.7221 SMD 3515600 -10.8574 -5.35445 -30.267 0 -0 169.889 PRESSURE: 3515600 -11676.7 -185.602 31.8861 -185.602 -11614.3 -294.671 41.4049 -307.16 -13957 GPRESSURE: 3515600 421.063 45.8442 25.3253 -4.16543 721.806 -222.604 -41.5375 -102.913 -1707.33 PRESSAVG: 3515600 821.635 -37.8613 -74.8362 -37.8613 426.611 5.74978 -61.911 0.956425 -1280.23 GPRESSAVG: 3515600 819.596 -29.1425 -71.0748 -40.8019 414.989 9.4041 -50.1292 -6.1834 -1268.95 ENERGY: 3515600 6483.4309 12310.3810 4963.2258 246.4947 -113316.5696 991.4722 1.6041 0.0000 35368.2697 -52951.6914 309.8748 -88319.9610 -52764.2476 309.9884 -12416.0320 -188.1545 454260.6830 -10.6613 -11.4535 SMD 3515700 -10.7089 -5.45447 -30.2142 0 -0 151.196 PRESSURE: 3515700 -11790.4 364.215 -136.983 364.215 -12100.7 219.375 -128.212 207.429 -13646 GPRESSURE: 3515700 367.708 332.944 -241.506 222.645 56.1503 435.808 -65.9602 427.758 -1623.82 PRESSAVG: 3515700 904.146 87.5925 -16.3358 87.5925 355.4 31.3091 -6.35 14.203 -1227.88 GPRESSAVG: 3515700 903.155 74.7576 -21.2331 89.0647 358.778 40.976 -2.77774 15.7549 -1232.68 ENERGY: 3515700 6483.1632 12271.5040 5052.0581 252.4106 -113618.5406 1207.9116 2.3126 0.0000 35359.6547 -52989.5259 309.7993 -88349.1806 -52806.9643 310.3225 -12512.3749 -399.9877 454287.2701 10.5535 9.7521 SMD 3515800 -10.8047 -5.26883 -30.181 0 -0 139.317 PRESSURE: 3515800 -10916 99.2835 204.604 99.2835 -11672.4 0.724892 210.366 -14.8354 -13172.2 GPRESSURE: 3515800 1369.92 103.13 65.9809 39.926 928.572 124.693 257.612 46.0678 -941.464 PRESSAVG: 3515800 924.662 103.734 -104.391 103.734 338.327 12.9994 -95.6178 1.12171 -1191.03 GPRESSAVG: 3515800 926.847 106.93 -109.586 119.022 348.019 9.50649 -103.614 -4.09392 -1194.78 ENERGY: 3515800 6365.5802 12318.5416 4990.2635 252.8180 -113517.8871 1229.2660 2.5961 0.0000 35401.9874 -52956.8342 310.1702 -88358.8216 -52773.1217 310.1584 -11920.1561 452.3439 453836.4227 23.9845 26.6969 SMD 3515900 -10.8002 -5.52929 -30.4859 0 -0 244.892 PRESSURE: 3515900 -12142 269.121 77.1951 269.121 -11570.4 335.38 76.8447 325.375 -12996.9 GPRESSURE: 3515900 587.721 160.569 171.229 330.673 732.348 120.852 -130.637 140.241 -786.272 PRESSAVG: 3515900 764.767 1.58174 67.5398 1.58174 399.983 52.9278 70.1907 40.7881 -1137.35 GPRESSAVG: 3515900 757.063 8.9199 71.1122 -4.79246 386.781 41.5182 65.0024 45.6486 -1133.4 ENERGY: 3515900 6448.6966 12186.4545 5008.3342 254.3440 -113544.7056 1070.0174 1.8701 0.0000 35539.2074 -53035.7814 311.3724 -88574.9888 -52853.8840 310.3905 -12236.4582 177.9325 453543.8958 9.1338 3.4819 SMD 3516000 -10.8245 -5.28075 -29.947 0 -0 57.3219 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3516000 -11781.7 0.641446 282.373 0.641446 -11956.2 71.5333 282.461 62.6655 -12536 GPRESSURE: 3516000 649.867 178.747 21.1896 69.3942 168.337 27.6498 37.7111 78.9025 -800.05 PRESSAVG: 3516000 657.282 1.37568 51.0155 1.37568 281.554 -63.2053 48.9826 -72.3709 -968.043 GPRESSAVG: 3516000 671.952 -7.99472 53.2418 1.13654 288.102 -56.4011 47.5646 -76.0797 -982.234 TIMING: 3516000 CPU: 51799.5, 0.0229262/step Wall: 51799.5, 0.0229262/step, 23.8369 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3516000 6292.6610 12282.0927 5005.4599 257.1576 -113681.5645 1363.3454 1.5275 0.0000 35355.5546 -53123.7657 309.7634 -88479.3203 -52936.9013 310.5531 -12091.2796 6.0510 454217.6474 -9.7357 -7.3935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3516000 WRITING COORDINATES TO DCD FILE AT STEP 3516000 WRITING COORDINATES TO RESTART FILE AT STEP 3516000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3516000 FINISHED WRITING RESTART VELOCITIES SMD 3516100 -11.0192 -5.40004 -30.1068 0 -0 112.482 PRESSURE: 3516100 -11409.2 159.621 -53.3841 159.621 -12944.1 -87.564 -46.3801 -94.506 -12906.6 GPRESSURE: 3516100 745.152 8.06784 -42.3041 64.8518 -265.829 -96.2292 91.8504 -20.9171 -923.391 PRESSAVG: 3516100 821.676 -37.6782 0.700257 -37.6782 289.555 45.8634 5.95898 34.4782 -1039.05 GPRESSAVG: 3516100 817.027 -38.6623 -6.50606 -38.6939 302.011 46.4705 11.8534 39.7 -1039.09 ENERGY: 3516100 6387.4129 12087.1439 5057.5908 243.7625 -113630.9904 1102.7112 1.5722 0.0000 35609.5487 -53141.2483 311.9887 -88750.7970 -52946.5957 309.8424 -12419.9627 -148.0227 454950.2345 24.0602 26.6482 SMD 3516200 -10.6739 -4.97559 -30.1244 0 -0 118.27 PRESSURE: 3516200 -11583.6 -224.355 322.961 -224.355 -11785.6 140.295 329.636 132.894 -13710.5 GPRESSURE: 3516200 1007.11 -95.7913 200.106 -237.951 683.891 77.3502 442.262 -14.1245 -1149.63 PRESSAVG: 3516200 789.28 -67.7891 28.2666 -67.7891 256.556 50.1781 34.0967 43.6386 -1024.9 GPRESSAVG: 3516200 784.408 -65.2932 34.1459 -65.4843 255.231 52.095 35.3869 39.6184 -1023.12 ENERGY: 3516200 6477.5213 12178.1435 5057.5271 250.6346 -113658.3024 1362.5259 1.6838 0.0000 35235.2656 -53095.0006 308.7095 -88330.2662 -52907.2245 309.6840 -12359.9000 180.4548 455378.6140 6.9788 5.5064 SMD 3516300 -10.7347 -5.097 -30.2527 0 -0 162.464 PRESSURE: 3516300 -11891.4 -371.926 204.967 -371.926 -12230 331.039 212.735 330.063 -13357.3 GPRESSURE: 3516300 425.738 -119.61 165.617 -335.904 103.896 28.8898 196.621 94.179 -1314.66 PRESSAVG: 3516300 728.166 -93.4096 0.350926 -93.4096 320.708 90.2127 7.23714 87.4345 -1023.57 GPRESSAVG: 3516300 732.287 -76.8742 5.60738 -103.842 298.104 93.5241 -2.35203 94.1331 -1013.27 ENERGY: 3516300 6499.8442 12249.2525 4965.4801 251.5053 -113407.1646 1103.6682 1.1247 0.0000 35224.7517 -53111.5380 308.6174 -88336.2896 -52929.5266 309.4554 -12492.8937 -261.6756 455659.0310 8.4338 5.7052 SMD 3516400 -10.3747 -4.76651 -30.1247 0 -0 117.647 PRESSURE: 3516400 -11335.9 -213.99 256.337 -213.99 -12280.2 263.907 269.997 253.722 -12899 GPRESSURE: 3516400 736.59 61.7113 216.84 -20.3413 79.1452 188.838 186.556 125.43 -958.448 PRESSAVG: 3516400 790.868 -134.533 52.7729 -134.533 245.171 188.125 62.9647 181.968 -852.432 GPRESSAVG: 3516400 782.236 -142.177 36.1934 -115.416 253.072 190.215 87.1631 179.667 -861.421 ENERGY: 3516400 6465.5289 12205.9256 5042.2973 237.1678 -113519.6041 1306.8110 1.7767 0.0000 35182.2111 -53077.8858 308.2447 -88260.0969 -52887.8722 310.0979 -12171.7103 -47.5709 455799.6229 61.2021 57.9623 SMD 3516500 -11.1022 -5.13982 -30.3842 0 -0 207.476 PRESSURE: 3516500 -11575.7 -337.348 215.438 -337.348 -12468.2 -155.025 226.907 -163.562 -13419.6 GPRESSURE: 3516500 573.715 -97.1996 141.19 -193.213 -78.8255 -26.8068 179.473 -99.1466 -1396.6 PRESSAVG: 3516500 633.526 -41.228 66.4522 -41.228 289.748 175.074 79.1849 167.129 -1011.23 GPRESSAVG: 3516500 631.024 -39.0699 76.6786 -53.6055 307.966 159.149 67.5741 168.178 -1015.13 ENERGY: 3516500 6487.0499 12223.0159 4974.4170 221.7780 -113490.2856 1291.7174 1.9174 0.0000 35211.0259 -53079.3642 308.4971 -88290.3901 -52896.4290 309.0647 -12487.8343 -300.5707 455888.7154 -29.3185 -25.3784 SMD 3516600 -10.5848 -5.27022 -29.9306 0 -0 49.5538 PRESSURE: 3516600 -11658.9 -186.427 132.796 -186.427 -11813.6 425.283 149.606 421.245 -12721.5 GPRESSURE: 3516600 383.383 26.2469 8.52812 -180.624 312.566 384.531 83.7893 231.273 -724.34 PRESSAVG: 3516600 769.044 -9.2822 70.8104 -9.2822 257.582 214.199 86.4626 208.251 -981.425 GPRESSAVG: 3516600 784.617 -17.5083 69.977 -9.78027 238.821 230.433 80.8715 200.195 -972.045 ENERGY: 3516600 6383.6800 12149.4008 5033.7988 241.3911 -113354.3373 1319.0737 2.3080 0.0000 35266.0207 -52958.6641 308.9789 -88224.6848 -52776.7469 309.8125 -12064.6547 -9.4636 455608.2045 15.0671 17.1309 SMD 3516700 -10.6271 -5.32418 -30.2781 0 -0 169.896 PRESSURE: 3516700 -11188.7 -185.411 218.098 -185.411 -11623.4 445.745 239.474 436 -13081.6 GPRESSURE: 3516700 1134.79 -14.2592 163.75 -102.023 712.698 161.493 201.497 64.0606 -1033.74 PRESSAVG: 3516700 824.604 -48.8878 139.846 -48.8878 222.082 116.869 157.891 110.301 -1066.25 GPRESSAVG: 3516700 825.853 -43.888 131.972 -48.6805 222.926 107.519 168.869 114.832 -1067.5 ENERGY: 3516700 6383.3506 12154.5212 5007.9266 241.1493 -113628.6041 1488.3354 3.3816 0.0000 35370.4032 -52979.5363 309.8935 -88349.9394 -52794.9000 309.3664 -11964.5579 271.2489 455586.9671 -6.5227 -6.2398 SMD 3516800 -10.5778 -5.27056 -30.0147 0 -0 78.0503 PRESSURE: 3516800 -11759.4 -87.9552 -2.6057 -87.9552 -11882.6 -2.18033 10.3475 -19.389 -12816.1 GPRESSURE: 3516800 715.771 73.9697 4.76298 -39.0118 559.09 -65.9224 123.396 26.3334 -700.019 PRESSAVG: 3516800 719.325 -4.02417 74.4264 -4.02417 276.497 130.266 90.574 118.265 -1071.48 GPRESSAVG: 3516800 716.338 -9.16904 82.0999 6.84617 286.642 134.01 72.7633 117.963 -1075.5 ENERGY: 3516800 6417.6098 12209.5539 5053.8218 250.0585 -113263.3498 1215.3005 2.6625 0.0000 35209.8023 -52904.5405 308.4864 -88114.3428 -52712.6478 309.5095 -12152.6775 191.6142 456058.7244 -25.2194 -24.1737 SMD 3516900 -10.6295 -4.86721 -29.7457 0 0 -15.7529 PRESSURE: 3516900 -11497.9 9.35115 55.6284 9.35115 -11655.3 241.478 64.9045 229.146 -13214.9 GPRESSURE: 3516900 990.26 298.239 77.8068 110.547 564.376 55.1546 242.347 48.4855 -1099.42 PRESSAVG: 3516900 684.903 -32.3008 150.242 -32.3008 434.542 57.7397 160.812 43.6642 -1063.28 GPRESSAVG: 3516900 674.69 -27.1606 155.657 -41.5702 425.232 48.2467 164.888 53.7978 -1057.31 ENERGY: 3516900 6428.4696 12256.4575 5002.7359 262.0215 -113579.9318 1517.4925 1.4943 0.0000 35238.1560 -52873.1045 308.7348 -88111.2606 -52682.6401 309.7558 -12122.7095 151.7382 456092.5866 18.7205 14.2057 SMD 3517000 -10.7039 -5.05896 -30.1856 0 -0 136.752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3517000 -11908.4 -70.8056 166.586 -70.8056 -12353.1 337.8 181.176 330.752 -13988.2 GPRESSURE: 3517000 337.762 -6.08438 -93.0453 -45.6529 -424.616 97.5941 56.3845 222.206 -1815.96 PRESSAVG: 3517000 741.683 -40.1983 78.4402 -40.1983 227.91 89.6835 90.0777 79.7415 -974.248 GPRESSAVG: 3517000 735.176 -47.2143 56.3133 -33.4373 228.833 104.28 109.277 66.2757 -971.135 TIMING: 3517000 CPU: 51822.4, 0.0229261/step Wall: 51822.4, 0.0229261/step, 23.8304 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3517000 6407.4601 12155.6627 4988.2688 245.5630 -113220.6071 1011.5736 1.4029 0.0000 35538.8232 -52871.8528 311.3691 -88410.6760 -52687.3221 309.8633 -12749.9212 -634.2697 457156.2986 -1.5517 -2.3753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3517000 WRITING COORDINATES TO DCD FILE AT STEP 3517000 WRITING COORDINATES TO RESTART FILE AT STEP 3517000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3517000 FINISHED WRITING RESTART VELOCITIES SMD 3517100 -10.6687 -5.4284 -29.7666 0 0 -9.18356 PRESSURE: 3517100 -10812.1 267.077 323.731 267.077 -11856.9 211.14 336.861 197.294 -13330.4 GPRESSURE: 3517100 1008.64 209.896 186.167 331.099 101.907 114.49 195.837 71.2707 -1105.99 PRESSAVG: 3517100 753.347 61.4088 120.687 61.4088 379.881 72.9779 133.41 61.6592 -1094.9 GPRESSAVG: 3517100 761.864 62.7257 133.74 61.9294 373.719 73.1724 129.729 56.0653 -1096.23 ENERGY: 3517100 6444.6694 12333.6511 4993.1911 227.7946 -113171.2104 1140.5503 1.7652 0.0000 35203.5082 -52826.0807 308.4312 -88029.5888 -52643.3434 309.8242 -11999.7952 1.5211 457639.3005 12.7763 13.1182 SMD 3517200 -10.7443 -5.32237 -29.6948 0 0 -34.4527 PRESSURE: 3517200 -11609.3 -224.435 362.134 -224.435 -11700.7 159.71 368.918 150.294 -13531.7 GPRESSURE: 3517200 555.804 -37.8455 167.157 46.6343 93.0357 16.985 157.429 -116.877 -1386.1 PRESSAVG: 3517200 784.372 -25.5012 48.4266 -25.5012 303.949 -52.2956 57.5928 -66.3528 -1069.12 GPRESSAVG: 3517200 782.569 -28.653 54.7476 -20.027 316.28 -67.1021 48.8353 -58.0081 -1071.93 ENERGY: 3517200 6497.9215 12162.1605 4952.7845 247.8723 -113315.3741 1187.1881 1.2809 0.0000 35441.4291 -52824.7370 310.5158 -88266.1661 -52634.7994 309.8686 -12280.5845 -245.7541 456712.3485 6.4006 8.9739 SMD 3517300 -10.9548 -5.3958 -29.295 0 0 -173.688 PRESSURE: 3517300 -10723.5 -293.441 349.18 -293.441 -10690.8 268.61 357.069 251.239 -12370.4 GPRESSURE: 3517300 1444.93 -25.8075 53.7141 -19.03 1042.57 -25.0078 237.715 84.3747 -370.095 PRESSAVG: 3517300 653.101 43.271 164.978 43.271 320.769 112.645 173.066 101.593 -1009.27 GPRESSAVG: 3517300 655.122 56.4622 160.773 37.8784 320.968 127.835 168.367 97.8167 -1008.32 ENERGY: 3517300 6361.3223 12354.2930 4909.2438 251.3097 -113310.8190 1206.9621 1.3061 0.0000 35350.8532 -52875.5289 309.7222 -88226.3821 -52691.4890 310.3141 -11261.5470 705.8003 456297.7541 -11.7989 -10.7428 SMD 3517400 -10.7347 -5.00187 -29.67 0 0 -43.7614 PRESSURE: 3517400 -11267.8 -311.544 277.858 -311.544 -11431.4 -141.478 289.083 -151.488 -13515.7 GPRESSURE: 3517400 910.724 -271.547 54.3912 -111.167 474.208 -324.311 286.421 -153.029 -1199.3 PRESSAVG: 3517400 750.378 84.3655 120.384 84.3655 341.096 45.321 130.616 32.9661 -1058.18 GPRESSAVG: 3517400 752.617 70.1568 115.569 79.0302 335.499 45.4811 150.175 37.8471 -1059.97 ENERGY: 3517400 6476.5554 12201.3354 4962.3672 253.4919 -113406.5700 1279.2419 0.9726 0.0000 35259.0437 -52973.5619 308.9178 -88232.6056 -52788.5621 309.7803 -12071.6392 61.8773 455956.8296 11.0971 9.3831 SMD 3517500 -10.5573 -5.12612 -29.8431 0 -0 15.9977 PRESSURE: 3517500 -11755.6 -225.222 187.248 -225.222 -12535.2 -76.8842 199.486 -97.5071 -13804.7 GPRESSURE: 3517500 549.857 -196.478 243.393 -257.701 -108.122 -417.308 191.192 -118.839 -1327.17 PRESSAVG: 3517500 643.019 8.83445 110.87 8.83445 347.592 -54.3448 123.449 -72.3983 -1042.16 GPRESSAVG: 3517500 647.208 10.3548 115.631 2.43762 354.85 -63.5409 116.011 -68.4074 -1041.71 ENERGY: 3517500 6395.3151 12291.3862 4985.7689 249.7802 -113170.1692 946.5738 2.5020 0.0000 35330.7229 -52968.1202 309.5458 -88298.8430 -52777.7726 309.3738 -12698.5049 -295.1438 456148.1422 -17.1817 -13.2191 SMD 3517600 -10.4692 -5.30754 -29.4097 0 0 -134.894 PRESSURE: 3517600 -11219.3 -242.615 255.689 -242.615 -12180.6 -244.792 270.3 -260.027 -13370.9 GPRESSURE: 3517600 1054.67 -34.0958 208.807 -218.451 328.244 31.3501 104.469 -165.827 -747.725 PRESSAVG: 3517600 718.019 -28.1023 95.3786 -28.1023 528.559 51.5775 106.792 34.8313 -1175.14 GPRESSAVG: 3517600 711.447 -18.1601 89.9117 -23.0399 529.314 59.7225 100.85 28.5218 -1172.31 ENERGY: 3517600 6451.5197 12199.8867 4990.6108 257.2777 -113182.7220 1190.3169 2.1758 0.0000 35151.3277 -52939.6067 307.9741 -88090.9344 -52755.3394 309.7274 -12256.9389 211.7307 455624.8488 23.8137 22.8180 SMD 3517700 -10.5279 -4.95214 -29.1815 0 0 -214.503 PRESSURE: 3517700 -11448.3 81.9337 348.604 81.9337 -11921.7 -356.656 363.411 -368.883 -13416.3 GPRESSURE: 3517700 822.745 60.698 142.441 -21.3573 412.348 -203.501 220.508 -6.18451 -1040.59 PRESSAVG: 3517700 728.429 -25.5507 135.204 -25.5507 418.88 29.9203 149.829 15.938 -1049.46 GPRESSAVG: 3517700 727.754 -26.599 135.63 -27.604 413.885 17.2949 152.05 22.0019 -1054.17 ENERGY: 3517700 6542.7588 12199.8961 4975.7327 243.0916 -113253.6940 1162.7480 1.6700 0.0000 35170.3703 -52957.4264 308.1409 -88127.7968 -52774.2472 309.3438 -12262.1097 64.8356 456394.3042 32.6153 29.1573 SMD 3517800 -10.78 -4.90294 -29.7873 0 0 -4.4002 PRESSURE: 3517800 -11627.2 -184.691 180.54 -184.691 -11959.3 -346.624 193.725 -349.013 -13191.7 GPRESSURE: 3517800 465.144 -237.752 -75.4715 -194.563 245.694 -38.7586 90.3067 -40.4191 -1147.13 PRESSAVG: 3517800 761.717 -29.016 111.872 -29.016 402.225 20.2711 126.63 12.6932 -1182.25 GPRESSAVG: 3517800 762.463 -35.855 109.9 -29.3597 391.027 35.0458 129.668 3.37291 -1185.35 ENERGY: 3517800 6368.4125 12269.8889 4998.8977 262.7426 -113410.9343 1174.9506 1.5834 0.0000 35378.3525 -52956.1061 309.9631 -88334.4586 -52763.3913 310.0275 -12259.3998 -145.4304 456027.3609 -6.1034 -10.6216 SMD 3517900 -10.571 -4.67328 -29.6674 0 0 -46.4148 PRESSURE: 3517900 -10899.6 15.5296 -114.588 15.5296 -11199.1 80.129 -96.6232 74.0514 -13185.8 GPRESSURE: 3517900 953.691 109.451 -174.589 99.7665 751.096 210.387 -16.1647 168.672 -1142.74 PRESSAVG: 3517900 794.621 -21.6043 54.8626 -21.6043 449.696 -5.96043 70.361 -7.71106 -1106.12 GPRESSAVG: 3517900 784.692 -20.8488 60.2423 -26.9154 447.1 -5.6103 68.0307 -4.44932 -1100.02 ENERGY: 3517900 6359.5862 12225.5704 5005.5853 276.0059 -113081.4683 1081.8826 2.0834 0.0000 35176.2467 -52954.5077 308.1924 -88130.7544 -52767.3575 309.1879 -11761.5056 187.3497 456450.2892 46.0662 43.9231 SMD 3518000 -10.2688 -4.98483 -29.7449 0 0 -19.835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3518000 -11619.7 -58.316 -173.342 -58.316 -11556.5 -10.1092 -160.965 -18.0207 -12854.2 GPRESSURE: 3518000 462.834 76.037 70.1137 24.0174 476.63 -171.985 77.1478 -79.3089 -1086.2 PRESSAVG: 3518000 700.365 -3.66697 43.8908 -3.66697 258.783 51.2435 55.3896 43.7979 -986.301 GPRESSAVG: 3518000 708.222 -5.70743 53.7198 4.77644 270.967 43.8423 51.3254 54.3848 -987.672 TIMING: 3518000 CPU: 51845.3, 0.0228685/step Wall: 51845.3, 0.0228685/step, 23.7642 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3518000 6486.4398 12275.6483 4971.8614 253.6350 -113325.2620 1085.4193 0.9637 0.0000 35313.2745 -52938.0201 309.3929 -88251.2945 -52761.8896 309.0720 -12010.1068 -48.9113 455813.0076 -9.0509 -2.8277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3518000 WRITING COORDINATES TO DCD FILE AT STEP 3518000 WRITING COORDINATES TO RESTART FILE AT STEP 3518000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3518000 FINISHED WRITING RESTART VELOCITIES SMD 3518100 -10.3212 -4.67791 -29.9683 0 -0 57.4314 PRESSURE: 3518100 -11785 -70.4629 6.59538 -70.4629 -12194.2 2.02626 11.4091 -7.3557 -13086.1 GPRESSURE: 3518100 370.587 -54.0259 -97.7162 -302.617 120.934 150.554 87.1362 -14.6848 -1427.34 PRESSAVG: 3518100 694.745 -164.83 50.6686 -164.83 244.19 130.587 59.8724 116.981 -1069.03 GPRESSAVG: 3518100 705.569 -174.182 46.3454 -158.654 246.294 125.924 53.697 104.553 -1082.22 ENERGY: 3518100 6538.2254 12128.9435 5017.0472 230.1062 -113327.2115 1118.0334 1.2246 0.0000 35316.7186 -52976.9126 309.4231 -88293.6313 -52795.6868 309.1678 -12355.1270 -311.9399 456778.6783 -43.3662 -43.4537 SMD 3518200 -10.4729 -4.265 -30.1726 0 -0 128.052 PRESSURE: 3518200 -11735 44.9356 -256.588 44.9356 -11831.9 198.893 -245.26 193.398 -13194.9 GPRESSURE: 3518200 573.749 -93.7356 -126.766 25.2528 724.161 141.408 118.493 63.5805 -1383.5 PRESSAVG: 3518200 620.703 -16.9507 32.8695 -16.9507 383.491 -32.4569 40.265 -40.5383 -984.289 GPRESSAVG: 3518200 622.283 -7.79164 26.1994 -21.3663 385.135 -36.9499 54.2069 -29.3013 -973.363 ENERGY: 3518200 6353.8486 12281.3057 4957.1342 245.9619 -113276.9585 1130.1548 2.3498 0.0000 35358.4206 -52947.7829 309.7885 -88306.2035 -52757.1727 310.3659 -12253.9333 -28.5313 456555.3942 6.6350 11.3518 SMD 3518300 -10.6531 -4.40108 -29.9579 0 -0 53.127 PRESSURE: 3518300 -12235.5 -112.139 269.915 -112.139 -12494 -303.955 275.858 -299.559 -13242.9 GPRESSURE: 3518300 78.3605 -275.68 394.979 -127.988 -68.2353 -307.838 232.363 -326.247 -1190.12 PRESSAVG: 3518300 752.675 -111.186 96.8229 -111.186 247.543 -90.1462 107.424 -90.3778 -1006.16 GPRESSAVG: 3518300 748.523 -99.0817 99.0204 -108.165 247.659 -88.6357 101.622 -91.4616 -1005.39 ENERGY: 3518300 6411.4708 12312.8668 4928.6155 258.8324 -113314.1532 1018.3498 2.1159 0.0000 35455.0445 -52926.8575 310.6350 -88381.9020 -52740.3425 309.3887 -12657.4841 -393.3303 456655.5156 -1.9807 -3.0686 SMD 3518400 -11.0277 -4.89582 -29.9677 0 -0 56.167 PRESSURE: 3518400 -11250.8 -372.882 -50.2169 -372.882 -11537 -280.12 -48.6386 -274.688 -12252.1 GPRESSURE: 3518400 1186.84 -164.779 -18.3194 -281.633 1034.46 -46.6485 -41.5723 -57.6826 -204.41 PRESSAVG: 3518400 718.757 -69.2065 41.5428 -69.2065 331.991 -26.0115 44.9372 -18.8532 -1078.5 GPRESSAVG: 3518400 708.696 -73.3627 45.812 -69.6515 327.691 -25.0127 49.651 -20.7294 -1071.95 ENERGY: 3518400 6291.0592 12227.3518 4959.3000 251.3889 -113466.2725 1278.0476 1.8842 0.0000 35452.1955 -53005.0454 310.6101 -88457.2409 -52815.8588 310.0872 -11679.9644 672.2983 456392.2127 -9.2500 -11.8539 SMD 3518500 -11.1207 -4.67922 -30.0476 0 -0 83.578 PRESSURE: 3518500 -11878.2 -158.661 300.433 -158.661 -12607.2 -19.041 301.68 -20.7987 -13468.6 GPRESSURE: 3518500 426.737 66.7366 223.742 -242.685 66.0747 72.6458 356.586 -174.63 -1450.3 PRESSAVG: 3518500 748.001 -16.6854 192.947 -16.6854 399.736 49.4428 193.208 52.3938 -1092.56 GPRESSAVG: 3518500 754.118 -16.8191 187.444 -11.3868 391.641 56.9644 177.882 43.9688 -1103.01 ENERGY: 3518500 6423.5898 12208.9370 4951.9153 232.8499 -113399.5235 1163.7966 2.1043 0.0000 35344.2804 -53072.0501 309.6646 -88416.3305 -52886.5941 309.1094 -12651.3394 -319.1641 457010.7331 18.3926 14.2502 SMD 3518600 -11.2684 -4.52324 -29.7717 0 0 -12.6197 PRESSURE: 3518600 -11770 -21.2721 153.547 -21.2721 -11568.2 130.808 158.74 131.223 -13194.3 GPRESSURE: 3518600 502.133 57.2559 169.371 38.3204 788.99 46.1405 229.633 -75.046 -1289.15 PRESSAVG: 3518600 678.133 -17.1023 160.094 -17.1023 386.054 24.4104 161.682 25.1637 -1097.63 GPRESSAVG: 3518600 672.689 -12.9944 165.627 -38.7361 397.699 10.5153 182.571 26.575 -1098.21 ENERGY: 3518600 6449.9346 12280.1006 4977.2307 234.5730 -113497.4393 1258.2837 1.9203 0.0000 35185.3700 -53110.0265 308.2723 -88295.3965 -52928.2615 309.8815 -12177.4577 0.6566 455422.1693 -11.1461 -9.2750 SMD 3518700 -11.611 -4.35147 -29.7046 0 0 -36.2568 PRESSURE: 3518700 -11244.4 -233.691 122.49 -233.691 -11376.8 148.6 124.955 152.92 -12711.3 GPRESSURE: 3518700 1265.21 75.0721 78.6107 55.2642 678.182 14.1515 69.25 100.605 -493.572 PRESSAVG: 3518700 725.694 17.9926 195.501 17.9926 357.622 92.8718 198.951 97.8515 -1094.48 GPRESSAVG: 3518700 732.613 13.9299 190.009 33.3017 344.7 94.9559 191.963 101.227 -1088.92 ENERGY: 3518700 6407.1857 12245.2762 4984.8081 259.7124 -113741.0666 1459.0901 1.0590 0.0000 35337.0873 -53046.8481 309.6016 -88383.9353 -52855.5137 309.5973 -11777.5257 483.2741 455929.3202 -3.7217 -3.8691 SMD 3518800 -11.7286 -4.01503 -29.6268 0 0 -63.6332 PRESSURE: 3518800 -11969.4 -116.556 489.73 -116.556 -12372.1 131.917 498.599 130.996 -13051.4 GPRESSURE: 3518800 170.194 106.014 365.024 -52.2009 -256.243 108.505 424.637 12.1069 -1114.57 PRESSAVG: 3518800 685.979 -14.6971 68.9229 -14.6971 292.027 20.0808 73.6227 19.7202 -1061.7 GPRESSAVG: 3518800 679.546 -12.6464 72.3313 -10.6866 302.683 26.369 70.2119 30.6878 -1069.74 ENERGY: 3518800 6466.0784 12292.6463 4988.3339 243.6039 -113554.7864 1274.6934 1.7304 0.0000 35158.2765 -53129.4235 308.0350 -88287.7000 -52937.6933 309.2258 -12464.3006 -400.2054 457252.6836 -27.8969 -29.1703 SMD 3518900 -11.5911 -4.77164 -30.0407 0 -0 79.8092 PRESSURE: 3518900 -11135.6 -63.9686 291.903 -63.9686 -11911.4 181.387 292.054 167.741 -13235.3 GPRESSURE: 3518900 872.116 72.2282 247.198 97.7149 191.519 -64.6333 210.787 -136.972 -1094.65 PRESSAVG: 3518900 739.983 68.7796 108.117 68.7796 307.245 50.7793 111.072 44.1553 -965.484 GPRESSAVG: 3518900 742.355 66.3718 106.548 63.5907 300.68 54.9194 109.98 31.5235 -953.401 ENERGY: 3518900 6417.3636 12274.8912 5001.5392 255.2005 -113571.4234 1277.5616 1.2973 0.0000 35274.5556 -53069.0144 309.0537 -88343.5700 -52888.7456 309.6231 -12094.1080 -10.3375 456882.2690 27.2478 29.8778 SMD 3519000 -11.1676 -5.14567 -29.6604 0 0 -52.6478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3519000 WRITING COORDINATES TO RESTART FILE AT STEP 3519000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3519000 -11399.6 180.671 689.002 180.671 -11731.1 -254.611 695.822 -275.124 -13885.1 GPRESSURE: 3519000 569.397 263.387 464.658 112.178 408.091 -77.1735 484.902 -23.2553 -1638.18 PRESSAVG: 3519000 800.124 38.5241 58.1937 38.5241 224.86 7.04886 62.7259 -9.02326 -987.689 GPRESSAVG: 3519000 797.472 34.6756 53.4189 36.4363 229.579 5.12744 68.183 -7.03406 -989.439 TIMING: 3519000 CPU: 51868.3, 0.0230111/step Wall: 51868.3, 0.0230111/step, 23.906 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3519000 6448.3461 12149.9584 4970.7527 257.7438 -113207.1743 1176.4992 1.6205 0.0000 35057.0033 -53145.2501 307.1477 -88202.2535 -52958.6356 309.1341 -12338.6096 -220.2295 456655.0304 12.4319 12.5376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3519000 WRITING VELOCITIES TO RESTART FILE AT STEP 3519000 FINISHED WRITING RESTART VELOCITIES SMD 3519100 -11.0554 -5.30042 -29.5407 0 0 -94.599 PRESSURE: 3519100 -11265.8 221.243 450.973 221.243 -11810 -179.453 456.327 -195.839 -13382.7 GPRESSURE: 3519100 974.126 58.1745 475.908 41.5816 482.043 -275.53 191.282 13.7697 -855.175 PRESSAVG: 3519100 708.632 39.5284 117.496 39.5284 336.651 -51.4835 125.619 -70.1024 -1126.29 GPRESSAVG: 3519100 715.184 42.1746 125.983 34.0651 340.112 -53.4114 128.723 -68.6925 -1130.12 ENERGY: 3519100 6394.6509 12090.5680 4918.3481 225.8858 -113738.6207 1471.4326 2.4096 0.0000 35480.6888 -53154.6366 310.8597 -88635.3255 -52962.5755 309.3937 -12152.8288 200.3312 454983.0506 -27.0019 -24.9402 SMD 3519200 -10.8428 -5.17588 -29.5525 0 0 -90.8267 PRESSURE: 3519200 -11333.2 189.888 130.156 189.888 -11674.1 -174.161 138.469 -187.621 -13405.7 GPRESSURE: 3519200 700.897 48.9823 144.376 50.3177 548.676 -91.7037 81.2656 71.5393 -1111.04 PRESSAVG: 3519200 810.753 95.0062 104.021 95.0062 300.124 39.3552 111.902 23.3323 -1080.61 GPRESSAVG: 3519200 805.903 97.0859 99.3361 96.6322 297.01 45.5775 107.726 14.4212 -1077.25 ENERGY: 3519200 6311.5251 12333.6486 4915.1795 247.9887 -113110.9360 1090.4198 2.4952 0.0000 35088.3663 -53121.3127 307.4224 -88209.6790 -52932.2061 308.3560 -12137.6608 46.1785 455821.3817 10.0888 8.5557 LDB: ============= START OF LOAD BALANCING ============== 51880.5 LDB: ============== END OF LOAD BALANCING =============== 51880.5 SMD 3519300 -10.6004 -5.06629 -29.867 0 -0 18.049 PRESSURE: 3519300 -11152 252.702 -167.932 252.702 -11950.8 23.1725 -159.522 3.66299 -13385.4 GPRESSURE: 3519300 825.92 248.966 67.9709 284.292 355.047 46.2225 -106.296 126.76 -1125.7 PRESSAVG: 3519300 756.714 65.242 48.4965 65.242 329.19 15.1537 55.9576 -1.4644 -1094.86 GPRESSAVG: 3519300 751.736 64.2977 54.5988 65.7139 325.258 14.3987 56.7192 -0.445712 -1100.24 ENERGY: 3519300 6368.0441 12245.5426 4982.9664 262.9708 -113545.0932 1324.7124 3.7380 0.0000 35227.7574 -53129.3615 308.6437 -88357.1189 -52942.8930 309.0465 -12162.7436 18.4224 454594.2358 -2.9839 -7.7479 LDB: ============= START OF LOAD BALANCING ============== 51882.8 LDB: TIME 51882.8 LOAD: AVG 1.51289 MAX 1.53662 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22889 LDB: TIME 51882.8 LOAD: AVG 1.51289 MAX 1.53662 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22889 LDB: ============== END OF LOAD BALANCING =============== 51882.8 SMD 3519400 -10.1501 -5.49811 -30.1463 0 -0 114.733 PRESSURE: 3519400 -11161.1 -512.975 -180.346 -512.975 -11598.6 -113.72 -166.526 -123.786 -12915.1 GPRESSURE: 3519400 895.569 -219.317 86.7873 -235.416 578.939 -123.414 45.152 44.8186 -1062.68 PRESSAVG: 3519400 767.418 46.98 10.7716 46.98 312.304 -2.07502 23.1761 -18.4911 -1179.18 GPRESSAVG: 3519400 770.559 43.6423 14.5876 39.0471 315.134 -6.55608 23.2506 -6.14343 -1181.4 ENERGY: 3519400 6316.2235 12261.9833 5035.0009 261.3569 -113538.4191 1304.0426 2.2748 0.0000 35333.9076 -53023.6294 309.5737 -88357.5370 -52828.7892 309.7091 -11891.6124 137.2756 455460.2720 -33.1513 -31.9014 SMD 3519500 -10.4535 -5.75232 -29.6731 0 0 -50.0005 PRESSURE: 3519500 -11340.3 -355.878 38.5511 -355.878 -11524 167.538 52.0476 164.727 -12787.8 GPRESSURE: 3519500 587.836 -256.026 135.301 -68.905 637.808 223.634 204.341 170.984 -887.714 PRESSAVG: 3519500 716.022 93.0276 89.2559 93.0276 385.718 67.9935 101.241 60.6789 -1155.28 GPRESSAVG: 3519500 725.677 96.5319 85.968 94.0491 383.846 72.7236 105.541 60.1821 -1153.83 ENERGY: 3519500 6372.3242 12282.9681 5009.5803 241.5242 -113257.5580 983.8754 2.3208 0.0000 35347.1938 -53017.7711 309.6901 -88364.9649 -52832.7650 309.9563 -11884.0380 112.6434 455004.1659 -17.8479 -14.7682 SMD 3519600 -10.5073 -5.4544 -29.9538 0 -0 47.1839 PRESSURE: 3519600 -11447 -54.7278 -339.05 -54.7278 -11502 51.1787 -328.577 58.8481 -13128.8 GPRESSURE: 3519600 866.573 -198.228 -285.253 116.245 834.489 289.654 -180.715 257.725 -1185.48 PRESSAVG: 3519600 736.775 33.7387 -28.4001 33.7387 488.949 -24.9254 -16.5247 -20.6124 -1193.73 GPRESSAVG: 3519600 732.931 32.8277 -38.1048 32.4193 482.52 -23.5492 -24.7384 -25.7272 -1181.76 ENERGY: 3519600 6368.6693 12146.9661 5036.5605 253.4684 -113650.7929 1281.1517 2.2650 0.0000 35511.5241 -53050.1877 311.1299 -88561.7119 -52863.4640 309.5551 -12025.9312 171.8621 454108.6141 10.6649 11.2291 SMD 3519700 -10.1579 -5.78876 -30.114 0 -0 102.475 PRESSURE: 3519700 -11066.7 52.4715 -192.171 52.4715 -12499.3 -133.116 -180.632 -133.651 -13498.4 GPRESSURE: 3519700 744.794 33.2168 -84.5291 -34.372 -141.562 107.364 -45.7488 68.1391 -1504.24 PRESSAVG: 3519700 621.276 -67.8436 -1.90325 -67.8436 387.565 19.3766 5.53233 18.9779 -1058.14 GPRESSAVG: 3519700 617.119 -68.8358 8.71466 -62.8957 392.009 14.5187 17.0072 16.7165 -1062.36 ENERGY: 3519700 6427.1984 12224.0218 4982.7181 264.7661 -113423.2762 1209.0968 1.9105 0.0000 35273.7854 -53039.7791 309.0470 -88313.5644 -52860.1082 310.1334 -12354.8015 -300.3374 454547.7728 -16.4345 -17.7435 SMD 3519800 -10.0175 -5.18019 -30.4355 0 -0 213.811 PRESSURE: 3519800 -10687 -64.4712 -51.276 -64.4712 -11475.3 457.484 -35.9841 454.781 -13300.9 GPRESSURE: 3519800 1119.18 -184.55 -59.9632 101.294 564.248 362.916 51.3369 359.856 -1242.33 PRESSAVG: 3519800 850.356 -4.92817 -16.4047 -4.92817 463.062 90.8473 -3.73603 88.1775 -1297.25 GPRESSAVG: 3519800 853.992 -6.85578 -19.2942 3.88389 462.183 90.5564 -9.03057 88.0443 -1291.27 ENERGY: 3519800 6377.4177 12225.4038 5011.0139 229.2683 -113515.7338 1220.2801 3.2460 0.0000 35515.4760 -52933.6280 311.1645 -88449.1041 -52747.6214 310.5681 -11821.0431 147.0327 454781.8892 5.3892 8.3011 SMD 3519900 -9.8441 -5.69526 -30.2437 0 -0 146.857 PRESSURE: 3519900 -11777.3 431.625 -108.308 431.625 -11861 -118.64 -97.0881 -112.843 -13596.2 GPRESSURE: 3519900 362.238 368.304 94.3546 282.822 435.049 -242.484 87.714 -235.869 -1523.92 PRESSAVG: 3519900 737.872 10.9355 47.6621 10.9355 460.935 -3.88465 61.8299 -4.66197 -1131.27 GPRESSAVG: 3519900 743.396 12.5823 43.5367 11.2487 469.948 3.68044 66.3252 -8.94573 -1128.36 ENERGY: 3519900 6371.8331 12319.4586 5000.0904 250.6755 -113548.1455 1237.4292 1.9389 0.0000 35384.2880 -52982.4317 310.0151 -88366.7197 -52800.5092 310.2720 -12411.5152 -242.2122 455607.5642 22.5129 28.3282 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3520000 -10.2951 -5.02928 -30.5602 0 -0 256.444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3520000 -11842.5 187.439 53.6922 187.439 -11213.8 350.128 60.7112 362.099 -13382.4 GPRESSURE: 3520000 509.201 79.2029 205.633 271.837 781.462 46.5701 27.6982 207.425 -1292.09 PRESSAVG: 3520000 709.39 77.2571 14.6062 77.2571 499.479 116.394 22.7007 128.449 -1214.79 GPRESSAVG: 3520000 703.186 75.8744 20.7391 68.2779 504.041 104.701 18.6499 139.984 -1219.29 TIMING: 3520000 CPU: 51891.3, 0.0229791/step Wall: 51891.3, 0.0229791/step, 23.8663 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520000 6449.7955 12228.1562 5053.6848 246.4069 -113653.7041 1441.4400 2.1576 0.0000 35347.2435 -52884.8195 309.6906 -88232.0629 -52699.4721 309.4897 -12146.2558 -0.4749 456052.7539 -1.9753 -4.0210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3520000 WRITING COORDINATES TO DCD FILE AT STEP 3520000 WRITING COORDINATES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART VELOCITIES SMD 3520100 -10.4249 -4.88816 -29.8592 0 -0 12.5774 PRESSURE: 3520100 -11494.2 -230.376 -218.605 -230.376 -11852.2 408.664 -206.899 418.417 -13588.1 GPRESSURE: 3520100 1006.75 -156.375 21.0435 -92.9189 662.585 196.494 -75.2831 153.897 -1359.25 PRESSAVG: 3520100 751.786 -13.4256 48.6067 -13.4256 419.598 31.4172 58.3318 41.1939 -1147.68 GPRESSAVG: 3520100 755.332 -15.4032 53.2504 -4.17763 415.37 33.9528 54.0153 37.467 -1154.31 ENERGY: 3520100 6387.7795 12309.3451 5016.3566 243.6100 -113509.2940 1297.2395 1.8134 0.0000 35339.4842 -52913.6656 309.6226 -88253.1498 -52732.7339 310.2679 -12311.5038 103.3607 456623.5529 7.9016 5.4630 SMD 3520200 -10.3507 -5.40233 -29.8901 0 -0 22.9579 PRESSURE: 3520200 -11507 9.30881 -152.642 9.30881 -12255.8 83.0979 -139.398 75.6613 -13340.9 GPRESSURE: 3520200 767.948 -132.449 9.70455 50.1185 374.531 -20.0589 -97.8431 -249.52 -1187.58 PRESSAVG: 3520200 673.577 3.12664 75.4797 3.12664 447.855 89.6386 89.626 88.9288 -1136.02 GPRESSAVG: 3520200 664.773 13.3896 66.682 -10.5452 448.089 101.524 94.6505 85.5148 -1132.96 ENERGY: 3520200 6394.5077 12460.3156 5020.7414 243.0056 -113557.6335 1397.6382 1.5087 0.0000 35133.8139 -52906.1025 307.8206 -88039.9164 -52711.4744 310.3166 -12367.8868 -15.0345 456122.4891 -4.8616 -6.6987 SMD 3520300 -10.4621 -4.99459 -30.3369 0 -0 177.845 PRESSURE: 3520300 -11509.9 27.0347 42.5894 27.0347 -12354.2 172.273 47.6925 169.183 -13105.6 GPRESSURE: 3520300 942.681 -191.701 193.482 -101.88 82.2343 116.424 2.45767 3.40265 -1120.15 PRESSAVG: 3520300 773.66 9.08205 31.1052 9.08205 357.23 -125.672 39.4903 -130.082 -1087.65 GPRESSAVG: 3520300 773.772 9.52908 28.5223 24.6017 348.474 -131.032 39.5519 -139.008 -1088.81 ENERGY: 3520300 6351.0517 12293.9732 4970.9318 244.8715 -113295.6687 1279.9375 1.6276 0.0000 35289.0877 -52864.1877 309.1810 -88153.2754 -52671.7750 310.5630 -12323.2419 -31.7448 456409.4569 14.4128 11.1439 SMD 3520400 -10.5432 -5.43317 -29.8007 0 0 -8.80003 PRESSURE: 3520400 -11522.3 -46.5152 -32.012 -46.5152 -12071.3 148.358 -27.2497 137.475 -13763.8 GPRESSURE: 3520400 485.985 -14.489 -6.49213 -194.262 115.261 230.947 104.522 161.726 -1457.96 PRESSAVG: 3520400 708.193 -1.81279 12.3739 -1.81279 306.669 71.2716 16.9068 65.633 -983.518 GPRESSAVG: 3520400 709.409 -1.17087 20.3124 -18.4958 303.918 66.3214 18.1292 76.1767 -998.149 ENERGY: 3520400 6398.1700 12299.2715 5006.5694 231.7481 -113207.6391 1112.7639 1.8240 0.0000 35307.0972 -52850.1950 309.3388 -88157.2922 -52664.4974 309.7089 -12452.4841 -285.5727 456866.1547 10.4482 5.0593 SMD 3520500 -10.4679 -5.28673 -29.5464 0 0 -97.4855 PRESSURE: 3520500 -10582.8 231.16 484.249 231.16 -11305.2 325.956 490.718 317.927 -13132.1 GPRESSURE: 3520500 1112.01 45.9924 358.552 -43.7698 610.813 192.664 291.832 -91.0119 -1131.91 PRESSAVG: 3520500 660.834 -84.7009 66.3418 -84.7009 321.209 11.1562 72.1149 0.0482608 -966.097 GPRESSAVG: 3520500 662.538 -95.6682 64.5664 -78.8536 320.273 12.8146 65.3813 2.6184 -958.034 ENERGY: 3520500 6363.4127 12418.7535 5004.7146 263.0900 -113367.8294 1223.4687 1.0046 0.0000 35271.6315 -52821.7539 309.0281 -88093.3854 -52637.9050 309.8223 -11673.3774 196.9683 455496.6031 5.3152 8.2589 SMD 3520600 -10.86 -4.9841 -30.0446 0 -0 75.2559 PRESSURE: 3520600 -11240.2 90.7045 232.475 90.7045 -11804.1 -364.653 235.594 -379.977 -12903.4 GPRESSURE: 3520600 1115.52 142.057 204.43 -56.5419 315.56 -328.21 -18.3289 -266.826 -1125.19 PRESSAVG: 3520600 678.123 0.0412188 125.952 0.0412188 324.701 -2.19933 132.281 -10.8118 -1062.8 GPRESSAVG: 3520600 675.653 12.9745 126.117 3.93577 332.506 -7.8586 131.799 -6.94762 -1058.46 ENERGY: 3520600 6419.4990 12196.6422 4973.9336 256.1342 -113373.5530 1143.8032 1.4341 0.0000 35549.8869 -52832.2198 311.4660 -88382.1066 -52642.0797 310.4856 -11982.5730 101.9641 454308.2927 -19.9911 -16.7684 SMD 3520700 -10.6207 -5.17899 -29.761 0 0 -23.614 PRESSURE: 3520700 -11661.3 141.146 260.008 141.146 -11864.7 -61.9951 263.201 -82.8135 -12945.4 GPRESSURE: 3520700 566.641 100.766 53.7666 28.3659 341.759 -56.9139 39.2063 6.64417 -969.883 PRESSAVG: 3520700 717.458 -53.8665 97.0282 -53.8665 322.529 -17.3296 99.9594 -36.1342 -989.035 GPRESSAVG: 3520700 721.514 -61.2127 105.147 -55.7985 323.233 -9.14634 94.4429 -35.0841 -987.752 ENERGY: 3520700 6407.7630 12264.0331 5012.1784 251.1748 -113210.4122 1092.4097 2.2082 0.0000 35360.0478 -52820.5971 309.8027 -88180.6449 -52626.1804 310.4171 -12157.1546 -20.4942 455920.1177 16.9839 18.9981 SMD 3520800 -11.069 -4.95165 -30.0167 0 -0 64.8488 PRESSURE: 3520800 -11930.2 224.774 -172.547 224.774 -12284.2 34.1741 -162.165 20.8509 -13673.6 GPRESSURE: 3520800 527.416 181.433 -66.3534 67.3028 123.54 125.697 -164.376 172.851 -1440.63 PRESSAVG: 3520800 787.896 32.7719 16.3851 32.7719 412.05 -20.0817 22.8846 -40.581 -1234.6 GPRESSAVG: 3520800 789.598 38.7513 7.29363 26.2898 409.01 -14.4781 47.1313 -46.3918 -1235.34 ENERGY: 3520800 6512.9468 12328.9582 4978.1746 250.5501 -113560.6118 1333.2868 1.9999 0.0000 35382.4111 -52772.2843 309.9987 -88154.6954 -52590.8430 310.3375 -12629.3245 -263.2241 455294.6176 -11.5520 -12.2440 SMD 3520900 -11.2067 -5.37182 -29.4106 0 0 -146.054 PRESSURE: 3520900 -11490.1 -92.4989 -64.5732 -92.4989 -12120.9 24.7922 -61.2503 5.3947 -13192.3 GPRESSURE: 3520900 593.01 -54.1255 47.1781 45.5803 298.789 303.036 -73.725 103.597 -1177.12 PRESSAVG: 3520900 674.975 4.34649 62.1163 4.34649 353.698 -9.82143 69.859 -26.2557 -1061.37 GPRESSAVG: 3520900 674.682 -10.687 68.7672 24.4614 343.11 -14.4214 53.8514 -39.7908 -1065.2 ENERGY: 3520900 6463.4979 12398.3571 4943.2549 247.9611 -113184.2667 1069.1333 2.6851 0.0000 35232.3066 -52827.0708 308.6836 -88059.3774 -52632.8063 310.4082 -12267.7806 -95.1071 456720.9497 -10.9009 -15.8011 SMD 3521000 -11.0247 -5.39787 -29.3681 0 0 -161.155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3521000 -11288.8 52.8249 -48.3546 52.8249 -11663.3 -243.332 -46.5738 -254.315 -13037.2 GPRESSURE: 3521000 598.809 32.2037 -205.497 116.707 499.019 -133.891 -138.368 -8.24474 -1005.41 PRESSAVG: 3521000 666.51 -39.9504 -45.0159 -39.9504 292.589 -16.1944 -43.527 -30.5665 -979.38 GPRESSAVG: 3521000 660.074 -26.9383 -48.8734 -43.7457 297.996 -20.7424 -47.4569 -34.7503 -978.391 TIMING: 3521000 CPU: 51914.3, 0.0230102/step Wall: 51914.3, 0.0230102/step, 23.8922 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3521000 6355.9873 12220.3382 4990.6796 269.4085 -113377.8893 1206.3765 2.5488 0.0000 35406.5315 -52926.0189 310.2100 -88332.5505 -52737.3298 310.3728 -11996.4141 30.8066 456585.5937 -6.7604 -6.7738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3521000 WRITING COORDINATES TO DCD FILE AT STEP 3521000 WRITING COORDINATES TO RESTART FILE AT STEP 3521000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3521000 FINISHED WRITING RESTART VELOCITIES SMD 3521100 -10.5551 -5.09255 -30.0613 0 -0 79.298 PRESSURE: 3521100 -11233.2 249.837 175.807 249.837 -12548.6 -51.1725 175.455 -61.9942 -13223.4 GPRESSURE: 3521100 375.344 186.681 -6.44155 295.169 -335.746 235.261 -24.5754 -42.5854 -1164.95 PRESSAVG: 3521100 764.824 66.5904 -32.9198 66.5904 285.65 8.61615 -32.9966 -1.53797 -995.708 GPRESSAVG: 3521100 762.856 58.0304 -34.3438 61.0006 284.94 16.7558 -23.8583 11.0157 -991.569 ENERGY: 3521100 6495.9912 12218.4179 5024.1772 249.7934 -113377.3995 1127.0891 3.8028 0.0000 35444.3779 -52813.7499 310.5416 -88258.1278 -52629.1257 309.8396 -12335.0935 -375.1181 458032.2717 18.2551 18.7426 SMD 3521200 -9.75242 -5.07002 -30.3254 0 -0 170.719 PRESSURE: 3521200 -11091.6 -259.546 66.5889 -259.546 -11789.1 -414.372 73.4598 -436.563 -13114.3 GPRESSURE: 3521200 618.193 150.221 14.5882 28.5058 320.319 -200.419 -67.1187 -405.675 -991.46 PRESSAVG: 3521200 679.101 5.93858 -42.1475 5.93858 225.273 25.4291 -40.2176 5.45606 -889.571 GPRESSAVG: 3521200 684.379 15.5073 -29.1099 -2.48527 226.458 22.6771 -54.8488 4.56234 -891.504 ENERGY: 3521200 6510.2594 12272.2270 4926.8948 241.0220 -113575.1407 1437.3740 2.6295 0.0000 35262.6298 -52922.1042 308.9492 -88184.7340 -52740.8016 310.1362 -11998.3011 -17.6490 456911.1419 4.9344 6.4443 SMD 3521300 -9.78039 -5.23218 -30.7365 0 -0 313.167 PRESSURE: 3521300 -10981.4 231.761 225.88 231.761 -11943.6 -10.1022 238.312 -24.992 -12856.4 GPRESSURE: 3521300 1051.92 -12.2649 121.84 227.283 345.293 -88.0952 221.441 -13.4992 -731.523 PRESSAVG: 3521300 698.119 98.3678 1.88622 98.3678 218.663 64.8193 12.4293 45.7545 -975.795 GPRESSAVG: 3521300 699.635 95.1803 -10.0996 102.556 223.908 54.0297 17.8067 53.6987 -974.194 ENERGY: 3521300 6437.9302 12295.0239 5011.3960 245.4720 -113486.9592 1220.8548 3.9752 0.0000 35323.6011 -52948.7059 309.4834 -88272.3070 -52767.0332 309.1599 -11927.1191 221.8977 456245.0858 -19.6708 -16.8839 SMD 3521400 -10.1068 -5.40186 -30.4555 0 -0 215.223 PRESSURE: 3521400 -11440.5 150.853 210.808 150.853 -11822.9 272.988 219.726 256.037 -12748 GPRESSURE: 3521400 640.923 187.2 26.1171 160.36 407.743 134.322 70.5406 107.477 -580.182 PRESSAVG: 3521400 691.137 128.668 96.9899 128.668 329.901 -17.4914 107.265 -32.2237 -883.735 GPRESSAVG: 3521400 689.287 124.534 99.0474 124.021 326.825 -17.6572 113.748 -36.8408 -877.234 ENERGY: 3521400 6396.2480 12262.8146 4905.1437 266.9068 -113589.9905 1461.4920 3.3909 0.0000 35508.2492 -52785.7452 311.1012 -88293.9945 -52596.7802 310.4926 -12003.8139 156.1613 455885.6744 45.7677 46.2930 SMD 3521500 -10.1175 -4.85556 -30.1966 0 -0 124.924 PRESSURE: 3521500 -12017.5 151.215 43.8711 151.215 -12523.6 -21.313 56.4522 -34.511 -13111.7 GPRESSURE: 3521500 181.514 -52.8121 -100.798 57.8123 -61.6697 48.5774 -21.3468 -5.58953 -1165.51 PRESSAVG: 3521500 770.469 22.1224 95.1023 22.1224 290.933 -9.07648 104.653 -25.7965 -996.624 GPRESSAVG: 3521500 772.631 16.0078 85.9299 30.192 288.683 -0.223897 101.619 -20.6894 -1001 ENERGY: 3521500 6467.9557 12369.2021 4973.9195 237.7369 -112966.0935 949.2543 2.4503 0.0000 35301.4427 -52664.1321 309.2893 -87965.5748 -52484.9430 310.0834 -12550.9286 -348.5553 457969.3306 21.5926 20.1048 SMD 3521600 -10.028 -4.83333 -29.7015 0 0 -47.4039 PRESSURE: 3521600 -11667.1 222.381 -6.76584 222.381 -11751 -667.213 2.16964 -691.01 -13150.5 GPRESSURE: 3521600 737.246 218.051 -93.8236 293.573 470.378 -331.949 -228.094 -258.997 -685.176 PRESSAVG: 3521600 778.085 134.716 27.8984 134.716 301.731 -77.1511 38.0398 -96.7753 -1002.34 GPRESSAVG: 3521600 777.187 151.26 37.6459 131.586 296.948 -80.3238 34.549 -97.0805 -1001.86 ENERGY: 3521600 6441.1685 12330.3159 5022.9612 251.0183 -113469.2457 1581.5008 2.5698 0.0000 35116.1859 -52723.5253 307.6662 -87839.7112 -52535.6858 310.9693 -12189.5402 174.1495 456449.4414 25.8239 24.0928 SMD 3521700 -9.99747 -4.75062 -30.381 0 -0 188.299 PRESSURE: 3521700 -11457.9 -234.43 214.901 -234.43 -11521.3 -133.535 222.332 -149.666 -12546.1 GPRESSURE: 3521700 797.277 -117.191 194.267 -134.33 626.318 -129.187 24.1909 -110.582 -449.988 PRESSAVG: 3521700 661.677 93.635 -43.4339 93.635 268.188 -16.9807 -34.3896 -36.4376 -995.466 GPRESSAVG: 3521700 659.043 83.3427 -40.38 92.7878 269.876 -19.5055 -35.8008 -39.7208 -991.858 ENERGY: 3521700 6313.5207 12317.4140 4966.8826 258.6818 -113150.8441 1287.4128 2.6483 0.0000 35275.0561 -52729.2279 309.0581 -88004.2840 -52536.1408 309.6574 -11841.7575 324.5354 456672.2746 -21.8671 -20.9797 SMD 3521800 -9.63334 -4.7602 -30.1856 0 -0 120.07 PRESSURE: 3521800 -11540.4 40.5505 570.128 40.5505 -12055.2 125.94 581.517 120.331 -13461.8 GPRESSURE: 3521800 418.83 39.1244 385.574 179.563 44.8111 53.8683 294.995 -57.1195 -1359.94 PRESSAVG: 3521800 687.93 -7.4078 100.311 -7.4078 365.378 38.8672 108.328 27.7453 -1000.9 GPRESSAVG: 3521800 684.288 -5.36068 90.4798 -10.6556 372.64 40.1006 113.673 25.1507 -1005.54 ENERGY: 3521800 6397.0906 12210.4076 4965.5373 257.2710 -113068.1524 1049.3599 3.4391 0.0000 35547.5438 -52637.5030 311.4455 -88185.0468 -52449.7364 310.2623 -12352.4801 -298.7651 457516.7300 17.4679 17.1306 SMD 3521900 -9.95597 -4.76693 -30.2401 0 -0 138.646 PRESSURE: 3521900 -11713 88.9778 -103.51 88.9778 -11606.3 118.476 -92.7025 111.482 -12796.2 GPRESSURE: 3521900 610.116 363.625 82.8785 128.649 419.572 -20.9787 -14.7984 209.741 -799.044 PRESSAVG: 3521900 684.115 42.7683 197.664 42.7683 401.479 65.113 206.845 54.9493 -932.206 GPRESSAVG: 3521900 687.284 42.0486 210.365 48.8261 395.904 65.7794 196.314 55.1247 -933.638 ENERGY: 3521900 6481.7834 12266.6867 4961.3337 254.2813 -113104.5647 1232.8672 2.4074 0.0000 35249.6465 -52655.5585 308.8355 -87905.2050 -52467.9421 310.0654 -12038.5074 76.8813 458012.6799 51.1295 49.8500 SMD 3522000 -10.4771 -5.066 -30.0025 0 -0 55.7707 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3522000 -11112.7 107.341 0.465536 107.341 -11463.7 5.61754 7.09274 -3.19336 -12810.6 GPRESSURE: 3522000 948.988 123.177 37.9676 -50.143 573.379 -101.621 52.5593 -186.314 -728.285 PRESSAVG: 3522000 699.677 81.1358 148.282 81.1358 367.765 19.926 156.783 14.4027 -1173.03 GPRESSAVG: 3522000 695.207 89.5999 142.426 60.8954 367.568 19.7519 164.903 21.4192 -1170.54 TIMING: 3522000 CPU: 51937.2, 0.0229501/step Wall: 51937.2, 0.0229501/step, 23.8235 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3522000 6426.4150 12290.5948 4930.2638 269.5325 -113302.1341 1190.2082 1.9294 0.0000 35603.1940 -52589.9964 311.9330 -88193.1904 -52399.5276 309.8896 -11795.6826 264.6943 458091.5295 -35.1954 -35.9205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3522000 WRITING COORDINATES TO DCD FILE AT STEP 3522000 WRITING COORDINATES TO RESTART FILE AT STEP 3522000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3522000 FINISHED WRITING RESTART VELOCITIES SMD 3522100 -10.5262 -4.91091 -30.2071 0 -0 126.485 PRESSURE: 3522100 -11388.5 307.196 -180.417 307.196 -12233 346.132 -166.139 340.669 -13259.8 GPRESSURE: 3522100 670.473 102.902 14.6465 192.407 41.9402 244.708 -9.46203 72.8113 -1161.77 PRESSAVG: 3522100 707.075 124.408 111.72 124.408 395.957 15.2377 122.572 9.65061 -1062.5 GPRESSAVG: 3522100 713.423 113.255 105.993 139.386 394.308 17.2078 131.539 2.41439 -1069.36 ENERGY: 3522100 6523.2773 12330.1501 5009.7421 267.6356 -113219.9432 1067.4236 3.1290 0.0000 35523.6109 -52494.9745 311.2358 -88018.5854 -52308.8397 311.2545 -12293.7843 -149.7866 458129.1213 13.5114 12.7903 SMD 3522200 -10.3453 -5.20394 -30.4789 0 -0 220.564 PRESSURE: 3522200 -10794.6 -8.05876 -7.16676 -8.05876 -12327.1 31.2807 16.268 19.0547 -13296.7 GPRESSURE: 3522200 1048.32 3.72114 195.837 76.5381 14.3539 157.276 51.5322 -28.9623 -1284.98 PRESSAVG: 3522200 867.237 130.322 45.015 130.322 219.419 161.352 64.3798 147.221 -1106.98 GPRESSAVG: 3522200 857.392 129.49 46.6731 150.554 226 161.293 59.0763 140.262 -1102.48 ENERGY: 3522200 6473.1581 12331.3036 4980.5517 248.2022 -113585.9946 1496.2573 3.6870 0.0000 35544.1230 -52508.7118 311.4155 -88052.8347 -52324.9063 311.9485 -12139.4870 -74.1005 456468.3245 -6.7754 -6.3615 SMD 3522300 -9.88353 -5.46588 -30.6799 0 -0 290.039 PRESSURE: 3522300 -10602.6 358.988 206.357 358.988 -11606.4 341.367 226.129 330.687 -13101.4 GPRESSURE: 3522300 1325.33 208.964 198.895 329.022 675.124 263.779 71.6051 334.103 -919.603 PRESSAVG: 3522300 959.073 102.394 35.5873 102.394 320.718 61.2346 56.9729 49.8353 -1240.18 GPRESSAVG: 3522300 962.266 114.457 35.0898 81.4867 314.96 65.1186 47.7082 57.8506 -1238.32 ENERGY: 3522300 6443.3991 12218.0092 5023.3267 222.4592 -113684.4832 1570.7876 3.8068 0.0000 35633.0374 -52569.6573 312.1945 -88202.6947 -52381.8938 311.9642 -11770.1378 360.2826 455363.8058 13.2053 12.9687 SMD 3522400 -10.4419 -4.96314 -30.0976 0 -0 87.4038 PRESSURE: 3522400 -11281.7 132.944 481.455 132.944 -12390.2 -85.079 504.032 -95.3813 -13240.1 GPRESSURE: 3522400 587.322 118.246 346.19 2.37767 50.2645 -116.251 411.789 -171.577 -1307.91 PRESSAVG: 3522400 815.469 193.431 50.7648 193.431 274.802 66.9698 71.5849 58.5939 -1141.23 GPRESSAVG: 3522400 816.453 181.34 57.8689 198.734 282.237 48.7965 78.1365 70.1025 -1140.05 ENERGY: 3522400 6472.5556 12265.0694 5028.5183 243.1918 -113239.9730 1261.7494 5.3601 0.0000 35293.3547 -52670.1736 309.2184 -87963.5283 -52483.6969 310.4002 -12304.0025 -223.4397 455630.3932 -16.9869 -13.7866 SMD 3522500 -10.9687 -4.69987 -29.9307 0 -0 29.06 PRESSURE: 3522500 -11327.9 256.2 23.7565 256.2 -11951.7 458.56 40.524 460.369 -13153.3 GPRESSURE: 3522500 565.487 221.393 -203.222 108.856 262.178 221.365 193.183 -1.76783 -1069.22 PRESSAVG: 3522500 822.52 115.837 155.009 115.837 289.645 40.5842 173.87 37.5352 -1115.39 GPRESSAVG: 3522500 824.996 123.12 147.405 108.287 292.043 61.5783 182.138 18.18 -1119.39 ENERGY: 3522500 6369.6158 12397.5209 5009.0668 253.7822 -113446.2456 1191.9776 4.3641 0.0000 35524.8885 -52695.0298 311.2470 -88219.9183 -52507.0298 310.5620 -12144.3076 -80.5193 456078.9516 -1.0764 -0.7834 SMD 3522600 -10.7705 -5.16982 -29.9113 0 -0 21.9746 PRESSURE: 3522600 -11410 387.944 -37.6325 387.944 -11865.2 314.627 -15.5387 315.793 -12725.7 GPRESSURE: 3522600 880.586 116.753 58.044 314.15 692.057 110.171 57.5544 -33.1284 -650.498 PRESSAVG: 3522600 690.029 152.147 34.1582 152.147 218.034 63.9795 53.7301 64.233 -968.613 GPRESSAVG: 3522600 693.8 146.313 42.5387 146.013 209.26 40.0439 44.1336 71.8515 -965.823 ENERGY: 3522600 6465.7120 12306.6965 5036.6612 254.3161 -113244.6592 1188.0640 5.5278 0.0000 35393.8674 -52593.8142 310.0991 -87987.6816 -52405.8822 311.3598 -12000.3030 307.3819 456779.9298 -20.1832 -20.9210 SMD 3522700 -10.73 -5.21426 -29.7017 0 0 -51.1827 PRESSURE: 3522700 -11775.5 76.9405 -289.835 76.9405 -12371.6 97.5881 -267.722 97.7457 -13113.2 GPRESSURE: 3522700 567.623 1.89 -125.315 152.898 196.99 79.6728 -19.5706 105.087 -960.465 PRESSAVG: 3522700 644.199 104.747 102.596 104.747 281.111 38.4743 125.591 40.0303 -1059.31 GPRESSAVG: 3522700 646.864 104.293 100.079 119.436 282.88 63.7771 132.202 37.8268 -1059.84 ENERGY: 3522700 6371.6876 12302.5733 5045.5194 250.0889 -113448.2848 1310.4127 6.0107 0.0000 35553.9244 -52608.0678 311.5014 -88161.9922 -52419.0499 311.4825 -12420.0686 -65.2840 455523.0783 -44.6680 -43.3656 SMD 3522800 -10.4857 -5.07077 -30.2091 0 -0 124.757 PRESSURE: 3522800 -11715 15.0661 115.975 15.0661 -11473.6 -191.274 140.44 -192.425 -13289.3 GPRESSURE: 3522800 728.079 69.6802 150.621 39.4054 548.907 -270.325 130.613 -17.6521 -951.62 PRESSAVG: 3522800 767.587 38.4963 138.509 38.4963 322.73 1.79811 161.186 1.37095 -963.309 GPRESSAVG: 3522800 763.393 35.775 141.148 39.5224 325.597 -17.9096 159.028 7.32556 -960.512 ENERGY: 3522800 6374.7344 12256.9587 5027.2421 226.1721 -113071.8593 1096.4584 5.4210 0.0000 35405.5632 -52679.3095 310.2015 -88084.8726 -52485.7514 311.4003 -12159.3075 108.4554 456563.1648 42.3361 42.8258 SMD 3522900 -10.1635 -4.68424 -30.439 0 -0 204.265 PRESSURE: 3522900 -11566.7 82.2797 544.638 82.2797 -11811.2 -373.709 567.928 -379.104 -13402.9 GPRESSURE: 3522900 696.626 151.957 267.138 34.1961 508.785 -281.833 369.567 -182.085 -1094.67 PRESSAVG: 3522900 688.69 21.0535 119.091 21.0535 326.554 -8.65417 143.268 -13.2194 -1064.26 GPRESSAVG: 3522900 688.124 23.4137 109.047 18.5366 324.51 -2.77813 144.111 -15.8592 -1068.66 ENERGY: 3522900 6446.2752 12285.8668 4987.7998 249.5949 -113434.6090 1386.1766 5.1194 0.0000 35435.1872 -52638.5892 310.4611 -88073.7763 -52452.4307 310.3752 -12260.2785 36.9123 456754.7855 -16.3392 -18.6742 SMD 3523000 -9.97388 -4.69997 -30.4317 0 -0 201.402 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3523000 -11217.3 18.6998 427.829 18.6998 -11656.7 -106.877 452.439 -119.233 -13147.5 GPRESSURE: 3523000 968.658 -18.9703 227.998 226.163 612.197 -177.21 279.301 -217.532 -917.422 PRESSAVG: 3523000 846.422 -25.5894 244.836 -25.5894 365.786 50.0324 267.934 41.0745 -1163.27 GPRESSAVG: 3523000 847.555 -28.1072 247.16 -30.8834 367.407 57.6083 266.433 28.7056 -1166.36 TIMING: 3523000 CPU: 51960.3, 0.023061/step Wall: 51960.3, 0.023061/step, 23.9322 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3523000 6377.4069 12308.8068 5026.6082 253.3620 -113442.6233 1424.7920 5.4752 0.0000 35350.9470 -52695.2252 309.7230 -88046.1722 -52514.0315 311.2293 -12007.1788 221.1443 456709.0330 16.3129 16.2016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3523000 WRITING COORDINATES TO DCD FILE AT STEP 3523000 WRITING COORDINATES TO RESTART FILE AT STEP 3523000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3523000 FINISHED WRITING RESTART VELOCITIES SMD 3523100 -10.22 -5.07902 -30.4929 0 -0 222.299 PRESSURE: 3523100 -11629.1 29.2958 -104.888 29.2958 -11835 351.728 -85.2029 342.477 -12742.9 GPRESSURE: 3523100 623.704 38.0659 -93.4443 -50.2721 100.092 110.607 4.26434 322.2 -881.46 PRESSAVG: 3523100 863.35 -19.77 41.713 -19.77 188.782 -29.404 64.3433 -40.6539 -1050.97 GPRESSAVG: 3523100 868.759 -20.1426 45.1687 -13.8113 192.376 -38.9858 55.9792 -25.895 -1052.3 ENERGY: 3523100 6253.7862 12201.0641 5025.3183 258.1952 -113197.6494 1226.8086 4.0170 0.0000 35549.7994 -52678.6608 311.4652 -88228.4601 -52485.5116 310.0838 -12068.9951 -52.5548 457743.2893 0.3860 2.9443 SMD 3523200 -10.5496 -5.56358 -30.2503 0 -0 137.683 PRESSURE: 3523200 -12002.6 -73.8005 180.388 -73.8005 -12201.2 188.652 201.176 179.05 -13242.8 GPRESSURE: 3523200 273.705 -75.9602 69.8988 -88.6415 -7.64833 -86.704 184.264 -50.2824 -1245.5 PRESSAVG: 3523200 692.595 -20.0049 3.84213 -20.0049 251.169 -33.8748 22.693 -42.0626 -914.413 GPRESSAVG: 3523200 694.53 -14.3054 10.5412 -23.2724 251.674 -32.8286 33.1993 -43.9072 -909.234 ENERGY: 3523200 6400.0844 12266.5589 5056.7539 254.7361 -113109.6542 1133.4133 4.0487 0.0000 35279.0229 -52715.0362 309.0929 -87994.0590 -52527.9290 309.8028 -12482.2149 -326.4812 457535.5774 9.7839 12.3233 LDB: ============= START OF LOAD BALANCING ============== 51972.5 LDB: ============== END OF LOAD BALANCING =============== 51972.5 SMD 3523300 -10.36 -5.30563 -30.2438 0 -0 135.07 PRESSURE: 3523300 -12182.8 3.05929 388.741 3.05929 -12180.6 409.921 403.975 389.094 -13133.7 GPRESSURE: 3523300 296.598 -122.766 300.368 -66.1808 108.712 321.335 356.933 259.752 -1250.16 PRESSAVG: 3523300 753.638 -54.8235 126.384 -54.8235 335.302 101.32 144.366 86.421 -991.697 GPRESSAVG: 3523300 755.609 -60.7452 122.171 -50.5296 333.382 110.044 132.799 87.6338 -1000.23 ENERGY: 3523300 6421.1993 12390.7334 5020.7135 261.6044 -113388.8096 1382.6441 3.2934 0.0000 35111.2968 -52797.3247 307.6233 -87908.6215 -52607.8963 309.9417 -12499.0274 -281.6172 456791.1986 32.4144 29.5858 LDB: ============= START OF LOAD BALANCING ============== 51974.9 LDB: TIME 51974.9 LOAD: AVG 1.51205 MAX 1.54228 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22987 LDB: TIME 51974.9 LOAD: AVG 1.51205 MAX 1.54228 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22987 LDB: ============== END OF LOAD BALANCING =============== 51974.9 SMD 3523400 -10.1994 -5.14671 -30.2943 0 -0 152.26 PRESSURE: 3523400 -11203.7 110.796 239.858 110.796 -11663.1 120.685 248.334 97.9559 -12470.6 GPRESSURE: 3523400 1199.67 37.0926 238.323 117.13 501.888 133.187 271.882 45.8397 -648.277 PRESSAVG: 3523400 701.023 -94.0308 105.733 -94.0308 298.61 -32.83 115.028 -52.9682 -975.789 GPRESSAVG: 3523400 693.327 -95.318 102.319 -91.8506 286.419 -27.4604 118.462 -51.2848 -972.622 ENERGY: 3523400 6344.9916 12252.7373 4996.7384 231.6778 -112908.9331 1139.7619 3.1981 0.0000 35157.3740 -52782.4539 308.0270 -87939.8280 -52600.4048 309.6740 -11779.1491 351.0952 457581.4380 7.9478 2.3745 SMD 3523500 -10.1566 -5.05408 -30.5182 0 -0 229.712 PRESSURE: 3523500 -11578.5 55.1732 -10.4647 55.1732 -11607.2 156.598 -1.17977 140.919 -12869 GPRESSURE: 3523500 838.63 70.8276 38.3822 67.0909 381.117 72.186 46.9107 89.7335 -839.291 PRESSAVG: 3523500 684.175 -64.7716 154.567 -64.7716 278.176 68.2255 163.967 51.0096 -957.493 GPRESSAVG: 3523500 682.885 -57.7498 154.918 -58.5912 287.712 55.2745 167.981 41.585 -951.699 ENERGY: 3523500 6271.8043 12337.9201 4982.7966 232.4621 -113415.3138 1368.7467 1.8099 0.0000 35329.3560 -52890.4181 309.5338 -88219.7742 -52712.9448 309.3607 -12018.2229 126.8187 456450.7830 1.6192 6.2995 SMD 3523600 -9.90932 -4.92062 -30.2577 0 -0 138.839 PRESSURE: 3523600 -11915.7 -396.094 217.697 -396.094 -11238 -49.5642 230.394 -64.3683 -13152 GPRESSURE: 3523600 375.082 -341.918 262.403 -209.518 408.332 66.9018 161.349 174.613 -1109.1 PRESSAVG: 3523600 594.242 -89.8998 -2.94393 -89.8998 435.754 91.2859 6.41176 71.9486 -1013.59 GPRESSAVG: 3523600 596.212 -80.4023 -7.29923 -112.301 435.065 94.6396 5.74236 77.8118 -1023.57 ENERGY: 3523600 6450.6068 12300.6725 5035.2426 233.4427 -113184.1125 1196.7019 1.8614 0.0000 35044.5533 -52921.0313 307.0386 -87965.5846 -52744.6420 309.9056 -12101.8891 -108.5634 456620.3409 5.4693 2.5691 SMD 3523700 -9.86699 -5.05082 -30.4376 0 -0 201.016 PRESSURE: 3523700 -11711.2 -232.215 88.0594 -232.215 -11644.7 -7.90676 103.171 -32.0554 -13012.9 GPRESSURE: 3523700 614.062 32.6353 85.4242 -167.44 356.206 104.113 -60.5653 157.127 -743.052 PRESSAVG: 3523700 741.916 -95.4252 149.533 -95.4252 442.444 -25.1503 163.237 -45.4601 -1118.87 GPRESSAVG: 3523700 736.598 -98.5295 150.111 -89.5826 442.488 -20.8266 156.878 -40.2085 -1115.42 ENERGY: 3523700 6382.8201 12191.2283 5086.1981 243.1233 -113565.3532 1303.1262 3.2707 0.0000 35372.5761 -52983.0103 309.9125 -88355.5864 -52801.3344 309.4748 -12122.9380 75.7389 456319.0258 21.8286 21.2223 SMD 3523800 -9.56407 -5.72718 -30.431 -0 -0 198.347 PRESSURE: 3523800 -11184.6 -54.0383 430.241 -54.0383 -11713.4 -416.069 449.322 -430.798 -12461.1 GPRESSURE: 3523800 996.214 71.5393 338.281 -67.7691 657.706 -193.44 144.997 -118.397 -544.318 PRESSAVG: 3523800 769.022 59.2921 26.6474 59.2921 334.879 82.7155 44.4631 63.8564 -1074.11 GPRESSAVG: 3523800 772.627 52.8878 14.0263 59.78 340.428 87.0862 48.3575 59.6901 -1072.24 ENERGY: 3523800 6312.5824 12445.1472 5034.7802 268.5941 -113888.4323 1468.3113 4.1184 0.0000 35382.3331 -52972.5655 309.9980 -88354.8986 -52791.0048 310.1195 -11786.3705 369.8672 455738.9758 9.9305 13.6066 SMD 3523900 -9.94965 -5.94565 -30.5368 0 -0 234.775 PRESSURE: 3523900 -11435 124.465 5.70892 124.465 -11981.2 -334.571 19.875 -345.872 -13179.8 GPRESSURE: 3523900 692.552 9.09076 -21.6533 150.047 377.274 36.4001 174.363 101.533 -1283.26 PRESSAVG: 3523900 731.126 -12.0045 43.3789 -12.0045 272.207 10.1897 58.0147 -2.80873 -1034.7 GPRESSAVG: 3523900 730.582 -4.24528 65.7622 -19.6826 274.996 3.12023 56.2451 2.18791 -1037.76 ENERGY: 3523900 6400.6983 12203.9196 5050.6929 261.9953 -113530.7531 1348.3884 3.6938 0.0000 35332.2385 -52929.1263 309.5591 -88261.3649 -52740.5587 310.1947 -12198.6624 -71.1455 456415.4279 -10.4549 -10.7289 SMD 3524000 -10.0273 -5.06986 -30.3976 0 -0 186.071 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3524000 -11622.5 343.381 25.7784 343.381 -11928.3 68.295 41.5316 51.6847 -13039.4 GPRESSURE: 3524000 988.464 40.728 -55.6987 151.32 460.821 52.5081 9.85043 13.1676 -870.123 PRESSAVG: 3524000 823.163 28.6349 115.602 28.6349 332.506 71.4575 129.544 57.0455 -1038.03 GPRESSAVG: 3524000 830.796 19.4749 106.634 48.3232 326.936 75.0288 142.721 46.5088 -1032.4 TIMING: 3524000 CPU: 51983.4, 0.0230701/step Wall: 51983.4, 0.0230701/step, 23.9352 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3524000 6301.2173 12199.7348 5025.5268 253.3564 -113536.6863 1389.8909 3.6024 0.0000 35341.9433 -53021.4143 309.6441 -88363.3576 -52837.1642 309.6096 -12196.7565 193.0540 455423.7243 39.2143 41.7770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3524000 WRITING COORDINATES TO DCD FILE AT STEP 3524000 WRITING COORDINATES TO RESTART FILE AT STEP 3524000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3524000 FINISHED WRITING RESTART VELOCITIES SMD 3524100 -9.99373 -4.83101 -30.448 0 -0 203.216 PRESSURE: 3524100 -11405.1 61.2433 -17.818 61.2433 -12202.3 217.546 0.938216 198.16 -13208.8 GPRESSURE: 3524100 845.457 40.0083 28.7892 137.562 22.1954 67.9384 -159.078 191.669 -1356.03 PRESSAVG: 3524100 638.627 3.11168 150.08 3.11168 365.817 101.666 169.71 82.7286 -1084.93 GPRESSAVG: 3524100 633.228 4.05303 151.057 -1.21863 366.234 88.9535 164.018 73.5021 -1085.8 ENERGY: 3524100 6381.2919 12176.2914 5007.0749 240.7921 -113524.9598 1406.3719 3.3841 0.0000 35279.2262 -53030.5274 309.0946 -88309.7535 -52842.7917 309.2785 -12272.0667 -162.7927 456592.5151 -26.8296 -28.7808 SMD 3524200 -9.8778 -5.22757 -30.3636 0 -0 173.558 PRESSURE: 3524200 -11686.4 -274.182 -3.82854 -274.182 -11643.7 170.345 8.84243 155.207 -13393.8 GPRESSURE: 3524200 463.595 -42.8563 3.17362 -146.831 514.932 135.629 17.4744 132.796 -1273.54 PRESSAVG: 3524200 613.146 27.3601 55.173 27.3601 415.494 53.6107 69.9697 37.0931 -984.355 GPRESSAVG: 3524200 613.37 21.1595 64.8698 22.8416 413.605 61.5809 50.0573 47.3632 -989.023 ENERGY: 3524200 6408.1115 12215.9427 4934.1615 255.3562 -113351.5762 1382.1045 4.4150 0.0000 35126.6598 -53024.8250 307.7579 -88151.4848 -52843.3206 309.3883 -12241.3120 -98.3374 456870.0456 14.7616 12.6506 SMD 3524300 -10.4699 -5.43228 -30.6726 0 -0 280.57 PRESSURE: 3524300 -11780.5 -133.677 -360.123 -133.677 -11731.2 -247.704 -347.147 -256.975 -13143.5 GPRESSURE: 3524300 452.022 -70.4613 -68.0191 -104.462 303.72 -249.803 -67.7283 -239.222 -1068.5 PRESSAVG: 3524300 529.074 -49.9497 89.1767 -49.9497 468.112 66.8384 100.597 55.4347 -1021.92 GPRESSAVG: 3524300 534.118 -47.2268 76.9964 -58.7509 467.163 62.952 126.633 63.1307 -1021.71 ENERGY: 3524300 6356.6439 12326.3536 4976.1127 244.2711 -113489.3395 1249.3076 3.5026 0.0000 35309.1809 -53023.9671 309.3571 -88333.1480 -52839.4882 309.3858 -12218.4015 -104.2532 456550.7279 -8.2441 -6.8086 SMD 3524400 -10.7974 -5.52252 -30.0822 0 -0 75.1132 PRESSURE: 3524400 -11154.3 -10.5509 -144.066 -10.5509 -11218.1 127.384 -130.72 110.999 -12636.6 GPRESSURE: 3524400 1129.41 -66.202 -26.4874 -268.337 646.073 111.8 -38.9554 64.6798 -507.785 PRESSAVG: 3524400 632.359 14.069 3.48805 14.069 395.617 -61.6036 18.5943 -72.6006 -1016.56 GPRESSAVG: 3524400 631.855 17.7638 8.73703 23.2392 398.942 -48.3704 17.3399 -80.8048 -1005.91 ENERGY: 3524400 6324.1381 12166.7975 4994.2640 253.0884 -113728.6108 1421.8963 3.2370 0.0000 35452.8660 -53112.3234 310.6160 -88565.1894 -52923.3593 310.0305 -11669.6924 422.5658 455898.4689 3.8053 8.2955 SMD 3524500 -11.3129 -5.4463 -30.1619 0 -0 102.46 PRESSURE: 3524500 -12408.2 428.548 -87.266 428.548 -11367.4 141.251 -78.0154 134.821 -13248.2 GPRESSURE: 3524500 368.094 281.547 -8.35816 164.83 530.256 82.763 -65.828 47.9691 -1045.66 PRESSAVG: 3524500 525.503 -54.407 -23.3996 -54.407 463.314 118.568 -11.4594 107.389 -984.66 GPRESSAVG: 3524500 530.378 -55.4771 -27.6214 -52.9216 459.581 112.071 -11.8917 106.297 -994.501 ENERGY: 3524500 6315.6553 12262.0954 4978.8406 257.2703 -113443.2717 1342.0370 3.0995 0.0000 35255.8273 -53028.4463 308.8896 -88284.2737 -52842.0815 309.7229 -12341.2671 -49.1030 456424.9806 1.3855 -1.5141 SMD 3524600 -11.0701 -4.91891 -29.7219 0 0 -50.7628 PRESSURE: 3524600 -11770.5 225.302 38.1456 225.302 -11761.6 113.181 47.7941 115.381 -13008.4 GPRESSURE: 3524600 822.404 190.3 49.8436 14.0408 396.371 46.8939 -36.9446 -59.1749 -916.51 PRESSAVG: 3524600 537.499 38.8404 -30.9712 38.8404 464.216 -101.749 -21.6109 -105.089 -940.8 GPRESSAVG: 3524600 533.854 38.0216 -33.5334 40.4841 467.042 -108.34 -30.9082 -95.2978 -944.606 ENERGY: 3524600 6354.7812 12313.0768 4974.5673 247.9881 -113367.2118 1257.7083 2.9988 0.0000 35078.2389 -53137.8525 307.3337 -88216.0914 -52953.7898 309.3726 -12180.1592 100.7552 456574.4543 20.3047 18.7631 SMD 3524700 -11.2465 -4.84729 -30.1921 0 -0 112.25 PRESSURE: 3524700 -11860.4 -99.8553 426.167 -99.8553 -11835.5 -68.0061 431.509 -59.2334 -12488.3 GPRESSURE: 3524700 588.373 -222.162 298.885 -123.42 388.157 -68.9044 218.382 -148.007 -744.096 PRESSAVG: 3524700 584.093 106.754 14.4249 106.754 400.815 58.9452 20.5589 65.0707 -907.509 GPRESSAVG: 3524700 580.603 107.944 22.6506 96.3068 398.252 64.2826 29.7588 56.3589 -905.413 ENERGY: 3524700 6412.0756 12235.8621 5086.8692 244.0538 -113387.9071 1170.5720 3.7488 0.0000 35052.6603 -53182.0654 307.1096 -88234.7257 -52996.5323 308.7625 -12061.3981 77.4781 455899.4187 25.8000 24.4807 SMD 3524800 -10.929 -5.10128 -30.1363 0 -0 92.5193 PRESSURE: 3524800 -12174.7 -44.6786 551.339 -44.6786 -11256.2 61.3043 552.568 62.482 -13406.5 GPRESSURE: 3524800 386.439 -46.2155 394.257 -95.2203 672.671 -54.84 438.272 -21.1195 -1374.72 PRESSAVG: 3524800 420.623 82.1279 80.6091 82.1279 537.754 58.6504 82.8033 62.5079 -982.241 GPRESSAVG: 3524800 420.726 79.1947 73.404 91.1775 527.951 61.2254 78.706 55.4148 -976.291 ENERGY: 3524800 6339.6651 12247.2397 5045.5286 247.2591 -113278.5966 1257.9640 1.3216 0.0000 34943.4759 -53196.1425 306.1530 -88139.6184 -53011.7761 308.2322 -12279.1427 -105.2043 455636.0018 -7.9549 -9.2047 SMD 3524900 -10.9915 -4.92116 -30.18 0 -0 107.355 PRESSURE: 3524900 -11606.1 325.034 77.8734 325.034 -11278.3 329.658 79.3636 317.724 -12753.8 GPRESSURE: 3524900 896.718 156.554 52.4927 167.676 692.522 182.047 56.6024 184.877 -516.948 PRESSAVG: 3524900 490.234 68.8444 94.871 68.8444 353.635 121.848 97.476 117.777 -1043.2 GPRESSAVG: 3524900 495.392 71.3071 101.036 65.8218 360.124 118.681 94.2008 134.91 -1040.49 ENERGY: 3524900 6354.0370 12113.1252 5014.9151 237.4857 -113575.9193 1352.5106 1.9045 0.0000 35376.3230 -53125.6183 309.9453 -88501.9413 -52944.1528 308.4268 -11879.3661 357.4307 454480.0158 -66.4428 -61.6579 SMD 3525000 -10.9184 -5.13517 -29.8704 0 0 -0.550849 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3525000 -12087.9 -111.789 -178.511 -111.789 -11649.8 278.037 -171.668 268.942 -13802.4 GPRESSURE: 3525000 197.929 -102.578 -98.1379 -62.6972 101.72 171.747 59.6829 289.608 -1442.45 PRESSAVG: 3525000 623.471 14.6059 17.2725 14.6059 473.723 96.3327 18.9487 87.7314 -1049.95 GPRESSAVG: 3525000 622.513 20.5517 15.39 25.5498 472.907 97.1114 27.1958 81.4375 -1057.97 TIMING: 3525000 CPU: 52006.2, 0.0228694/step Wall: 52006.2, 0.0228694/step, 23.7207 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3525000 6386.2673 12276.4296 5046.8281 246.4161 -113590.3084 1306.8584 1.4538 0.0000 35175.5243 -53150.5307 308.1861 -88326.0550 -52966.5192 309.4929 -12513.3683 -380.9339 456054.6935 15.7477 12.4839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3525000 WRITING COORDINATES TO DCD FILE AT STEP 3525000 WRITING COORDINATES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART VELOCITIES SMD 3525100 -10.8711 -5.10844 -30.1281 0 -0 88.6145 PRESSURE: 3525100 -12388.4 260.467 450.085 260.467 -11637 -211.364 466.197 -219.015 -13833.8 GPRESSURE: 3525100 52.1806 56.2117 301.938 50.332 460.335 -12.4466 337.707 12.8812 -1583.32 PRESSAVG: 3525100 554.197 37.6164 92.9726 37.6164 482.892 99.5034 106.425 91.7353 -1058.13 GPRESSAVG: 3525100 552.068 37.6701 92.5332 22.2224 488.022 92.9165 98.218 110.521 -1055.16 ENERGY: 3525100 6401.7375 12290.6371 5025.7025 250.3972 -113617.5241 1241.0294 2.9477 0.0000 35290.4661 -53114.6066 309.1931 -88405.0727 -52935.0055 310.0030 -12619.7355 -356.9353 455966.4994 -7.0128 -5.0251 SMD 3525200 -10.9096 -4.97363 -29.9833 0 -0 37.9679 PRESSURE: 3525200 -11807.4 -148.516 283.778 -148.516 -11415.9 -159.055 297.792 -162.191 -13395.5 GPRESSURE: 3525200 605.207 -197.883 -39.2421 -87.8113 775.106 -128.408 72.5834 -27.4674 -1238.24 PRESSAVG: 3525200 572.692 -18.5537 55.4113 -18.5537 556.635 37.4807 70.6875 30.5934 -1222.78 GPRESSAVG: 3525200 572.461 -31.4223 62.0538 -13.4321 563.256 44.8378 66.9068 7.09047 -1221.37 ENERGY: 3525200 6407.1451 12216.4383 5035.3569 232.9453 -113595.4871 1278.2590 2.6224 0.0000 35219.2244 -53203.4957 308.5689 -88422.7202 -53020.5543 309.9125 -12206.2891 47.3565 455649.4106 -31.1499 -28.5518 SMD 3525300 -11.2122 -5.27518 -29.7222 0 0 -53.0874 PRESSURE: 3525300 -11897.4 253.839 45.7186 253.839 -11959.6 -94.5462 57.4063 -96.4122 -13538.2 GPRESSURE: 3525300 522.304 10.2838 -189.558 196.411 139.161 24.6174 -82.3403 -211.799 -1109.56 PRESSAVG: 3525300 625.952 91.598 -27.3711 91.598 483.247 32.5723 -14.2024 32.0529 -1138.13 GPRESSAVG: 3525300 626.511 96.283 -27.1105 92.9795 471.755 25.8376 -11.3855 38.0345 -1141.48 ENERGY: 3525300 6246.6847 12192.1714 5071.2991 254.6518 -113589.4203 1393.5701 2.9634 0.0000 35079.9126 -53348.1671 307.3484 -88428.0797 -53163.6277 308.9056 -12465.0496 -149.3665 455572.5909 -9.6429 -14.4038 SMD 3525400 -11.1277 -5.28018 -29.6972 0 0 -62.1158 PRESSURE: 3525400 -11904.6 135.133 239.971 135.133 -12233.1 49.696 249.204 49.5612 -13674.1 GPRESSURE: 3525400 540.032 -5.12722 388.192 105.958 323.503 8.88018 306.701 -209.097 -1261.01 PRESSAVG: 3525400 719.61 97.2664 45.2862 97.2664 402.637 -75.3933 56.9649 -74.7931 -1104.21 GPRESSAVG: 3525400 710.572 109.969 44.6774 95.4456 413.406 -75.0068 63.848 -77.0647 -1105.44 ENERGY: 3525400 6322.4690 12199.7545 5051.2809 253.5638 -113468.8890 1320.7723 2.3911 0.0000 35041.7608 -53276.8965 307.0141 -88318.6574 -53082.7888 307.8406 -12603.9315 -132.4928 456066.4046 6.0109 6.1800 SMD 3525500 -11.2594 -5.10845 -29.6714 0 0 -71.4196 PRESSURE: 3525500 -11779.8 92.0333 24.8976 92.0333 -11992.2 121.447 32.2676 119.717 -13380.6 GPRESSURE: 3525500 223.013 -59.3771 115.94 86.2802 250.347 -86.2468 49.7489 -0.406916 -1262.02 PRESSAVG: 3525500 663.147 -16.5224 97.6581 -16.5224 552.377 70.2608 104.82 68.257 -1079.89 GPRESSAVG: 3525500 669.351 -24.9887 86.3456 -16.5327 547.065 68.8527 105.859 62.6989 -1081.75 ENERGY: 3525500 6424.2346 12195.4453 5038.5311 233.0529 -113480.3499 1162.2174 2.4971 0.0000 35144.6889 -53279.6825 307.9159 -88424.3714 -53100.4008 308.1990 -12384.2063 -262.8863 455641.6864 45.2114 44.8872 SMD 3525600 -11.109 -5.24509 -29.9769 0 -0 34.3452 PRESSURE: 3525600 -11861.3 -143.166 -40.7523 -143.166 -12293.6 -206.042 -35.5858 -207.35 -13579.5 GPRESSURE: 3525600 547.89 33.4068 24.7384 -26.8552 31.0619 -130.599 -42.1231 -111.819 -1535.9 PRESSAVG: 3525600 608.306 -3.71567 -33.905 -3.71567 491.045 -26.9683 -27.7624 -28.9758 -1075.32 GPRESSAVG: 3525600 618.743 2.46655 -26.9423 -3.48945 488.553 -23.5136 -31.3187 -15.1684 -1074.23 ENERGY: 3525600 6370.9611 12321.1369 5068.8763 234.4480 -113705.1657 1223.2363 2.3776 0.0000 35287.7327 -53196.3968 309.1692 -88484.1295 -53006.9670 308.7539 -12578.1196 -318.9820 455084.8913 8.0112 11.0205 SMD 3525700 -10.8094 -5.15383 -30.1953 0 -0 109.893 PRESSURE: 3525700 -11252.2 -74.8417 -127.639 -74.8417 -11717.8 -278.189 -118.079 -281.078 -12588.1 GPRESSURE: 3525700 1242.05 -21.6176 -45.9684 -147.331 670.344 -70.7593 -114.392 -183.203 -633.437 PRESSAVG: 3525700 665.529 -23.2353 -54.4243 -23.2353 399.647 37.4349 -44.6435 37.1253 -1003.4 GPRESSAVG: 3525700 653.012 -24.006 -52.1601 -16.9789 405.424 39.2815 -44.2379 37.9042 -997.232 ENERGY: 3525700 6366.2686 12115.2118 5067.1631 248.1799 -113510.5154 1218.5841 2.0441 0.0000 35372.6115 -53120.4522 309.9128 -88493.0637 -52932.3597 309.4171 -11852.7087 426.3198 454602.8893 20.5908 20.4014 SMD 3525800 -10.8786 -5.08294 -30.2498 0 -0 128.467 PRESSURE: 3525800 -11915.4 121.149 -482.299 121.149 -11732.3 -231.065 -467.224 -229.04 -13246.5 GPRESSURE: 3525800 542.811 206.97 -333.44 253.572 280.101 45.7951 -404.773 -145.313 -1243.77 PRESSAVG: 3525800 612.997 38.8812 -24.7941 38.8812 350.248 -32.8029 -11.5019 -35.3979 -954.449 GPRESSAVG: 3525800 612.545 29.2149 -30.1983 28.4093 340.754 -38.8803 -11.4504 -28.6475 -953.341 ENERGY: 3525800 6407.1553 12288.5012 5014.7699 259.2575 -113457.6962 1131.6183 3.2139 0.0000 35133.7475 -53219.4325 307.8200 -88353.1800 -53029.0964 309.0581 -12298.1041 -140.2846 455180.0370 2.9320 -0.0143 SMD 3525900 -10.7067 -4.96012 -30.3183 0 -0 151.915 PRESSURE: 3525900 -11296.6 106.591 421.99 106.591 -12047.6 -302.911 437.372 -301.417 -12566.3 GPRESSURE: 3525900 981.116 113.986 321.454 163.051 587.228 -93.8299 263.99 -274.39 -572.835 PRESSAVG: 3525900 610.16 -56.2221 -7.81096 -56.2221 282.467 79.1667 7.02607 79.8944 -873.739 GPRESSAVG: 3525900 613.407 -45.5902 0.879918 -58.0157 290.521 76.6854 -1.45678 68.3276 -883.156 ENERGY: 3525900 6405.2776 12261.2205 5034.0709 252.7336 -113662.9805 1407.3919 2.3151 0.0000 34968.8095 -53331.1614 306.3750 -88299.9709 -53151.3511 308.1532 -11970.1541 331.8364 454861.9183 6.2957 6.9240 SMD 3526000 -10.222 -5.367 -29.9796 0 -0 33.9177 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3526000 -11531.6 160.301 540.013 160.301 -12107.9 -229.122 554.992 -224.23 -13394.5 GPRESSURE: 3526000 855.721 2.85676 344.632 73.0734 308.974 -186.468 413.193 -166.194 -1173.94 PRESSAVG: 3526000 800.074 -15.0002 48.6645 -15.0002 322.009 -3.82248 63.8687 -1.42042 -1072.02 GPRESSAVG: 3526000 790.27 -13.9426 47.5741 -16.8924 327.778 2.43429 60.6716 2.90851 -1072.5 TIMING: 3526000 CPU: 52029.2, 0.0229413/step Wall: 52029.2, 0.0229413/step, 23.7889 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3526000 6419.4159 12294.1513 5036.9867 265.7197 -113712.4686 1314.4593 2.1997 0.0000 35063.8260 -53315.7099 307.2074 -88379.5360 -53128.2942 308.2055 -12344.6964 -3.0817 456375.5768 16.6871 15.1833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3526000 WRITING COORDINATES TO DCD FILE AT STEP 3526000 WRITING COORDINATES TO RESTART FILE AT STEP 3526000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3526000 FINISHED WRITING RESTART VELOCITIES SMD 3526100 -10.318 -5.26213 -30.5123 0 -0 218.605 PRESSURE: 3526100 -11705 89.8667 194.187 89.8667 -11743.3 -47.2783 204.752 -55.0287 -13215 GPRESSURE: 3526100 717.764 -126.309 169.173 -18.4836 501.855 -25.055 309.535 -232.574 -1064.04 PRESSAVG: 3526100 690.03 72.3452 110.294 72.3452 377.946 -32.3644 125.572 -34.2481 -1113.07 GPRESSAVG: 3526100 697.086 70.7376 107.381 67.383 366.133 -27.0373 145.503 -37.1494 -1110.78 ENERGY: 3526100 6357.3571 12244.0121 5027.0012 245.7717 -113575.9033 1288.1806 2.1164 0.0000 35031.2615 -53380.2027 306.9221 -88411.4642 -53189.6418 307.8715 -12221.1000 51.8579 455722.5301 -15.0327 -15.8548 SMD 3526200 -10.1063 -5.12995 -30.3027 0 -0 145.449 PRESSURE: 3526200 -11432.6 215.945 -5.49056 215.945 -12164.7 -72.3066 7.67122 -85.068 -13508 GPRESSURE: 3526200 665.383 89.0605 -4.55539 284.698 -33.8217 1.9425 3.95176 -288.805 -1397.72 PRESSAVG: 3526200 735.161 -14.242 111.235 -14.242 419.993 106.886 121.939 96.1834 -1184.78 GPRESSAVG: 3526200 741.101 -17.3564 111.352 -1.76833 419.369 103.317 112.564 97.1334 -1186.64 ENERGY: 3526200 6322.5623 12154.6980 5045.6105 229.3550 -113394.9143 1080.8294 2.5669 0.0000 35122.4519 -53436.8403 307.7211 -88559.2922 -53246.6055 308.9958 -12368.4567 -255.3854 455898.1327 -9.8755 -8.7221 SMD 3526300 -10.5098 -5.14257 -30.1195 0 -0 81.4795 PRESSURE: 3526300 -11511.5 -10.4634 -10.2659 -10.4634 -12165.6 270.657 2.14396 259.769 -13371.9 GPRESSURE: 3526300 756.942 -150.577 167.07 28.7608 241.715 11.9791 132.148 5.82228 -1215.34 PRESSAVG: 3526300 781.907 16.1435 72.6581 16.1435 345.032 51.974 84.8068 39.8336 -1123.55 GPRESSAVG: 3526300 777.204 19.0956 68.4573 13.2712 344.114 50.4649 80.784 46.0326 -1112.98 ENERGY: 3526300 6466.4663 12078.4177 5058.4175 258.4074 -113568.2113 1287.5872 3.0144 0.0000 35024.1994 -53391.7015 306.8603 -88415.9009 -53208.4369 307.7667 -12349.6581 -72.2279 455210.1784 1.1305 2.7804 SMD 3526400 -10.2146 -4.67061 -30.36 0 -0 164.667 PRESSURE: 3526400 -12230.2 584.204 298.002 584.204 -12057.8 102.016 310.483 90.6314 -13756.7 GPRESSURE: 3526400 96.3951 298.705 130.932 330.182 169.469 2.97499 40.1496 107.368 -1531.29 PRESSAVG: 3526400 763.041 -46.5186 148.3 -46.5186 363.506 82.5343 162.068 71.4435 -1109.46 GPRESSAVG: 3526400 768.538 -56.9733 156.64 -43.4769 361.656 91.9558 154.443 63.6417 -1114.93 ENERGY: 3526400 6469.0643 12082.5106 5052.3872 240.9293 -113603.5337 1028.1589 2.6679 0.0000 35250.4546 -53477.3610 308.8426 -88727.8156 -53296.9388 308.4357 -12681.5831 -421.8093 454573.8655 5.6950 5.0891 SMD 3526500 -9.91624 -4.86461 -30.2471 0 -0 125.101 PRESSURE: 3526500 -12307.7 -112.232 160.345 -112.232 -11357.8 -132.271 178.459 -148.518 -13693.4 GPRESSURE: 3526500 298.267 -33.4498 100.811 11.1388 481.74 48.7508 104.866 3.99625 -1570.24 PRESSAVG: 3526500 753.368 1.29511 82.168 1.29511 387.387 36.5169 96.9411 29.3026 -1098.31 GPRESSAVG: 3526500 760.086 8.10885 78.4231 13.2703 383.753 32.6944 101.328 31.8749 -1099.57 ENERGY: 3526500 6390.0172 12109.0401 4992.4225 251.0249 -113544.6510 1044.1931 3.9576 0.0000 35166.2196 -53587.7760 308.1045 -88753.9956 -53400.8891 308.4950 -12452.9531 -263.4119 454301.8701 14.1497 14.7581 SMD 3526600 -10.1344 -5.37747 -30.613 0 -0 251.849 PRESSURE: 3526600 -12005.1 -176.038 -3.68409 -176.038 -11832.5 36.1647 11.4761 14.1474 -13198.2 GPRESSURE: 3526600 652.326 -60.9672 -33.5376 -80.7412 407.881 -75.7062 -28.2703 -18.9639 -1122.75 PRESSAVG: 3526600 534.395 123.407 25.9234 123.407 460.797 83.1591 43.2447 61.4442 -1104.38 GPRESSAVG: 3526600 524.116 117.975 22.3082 112.035 468.372 75.7409 49.6224 59.3759 -1104.51 ENERGY: 3526600 6391.3592 12216.3185 4945.5235 235.6738 -113662.9103 1338.5872 3.3357 0.0000 34857.5121 -53674.6004 305.3998 -88532.1125 -53492.5718 307.5413 -12345.2748 -20.8461 453921.7055 -36.3956 -37.3423 SMD 3526700 -10.2757 -5.53642 -30.3904 0 -0 174.176 PRESSURE: 3526700 -11969.1 11.8376 490.361 11.8376 -11778.6 356.556 507.851 332.429 -13320.8 GPRESSURE: 3526700 607.652 -71.2573 245.036 -27.9548 450.438 -44.8047 434.205 22.388 -1139.75 PRESSAVG: 3526700 625.649 47.989 147.397 47.989 511.084 -47.338 163.025 -73.4976 -1091.74 GPRESSAVG: 3526700 624.576 47.1721 146.88 43.8208 510.097 -47.1068 166.944 -73.9377 -1090.78 ENERGY: 3526700 6337.5985 12141.5921 4977.6659 253.5630 -113629.1079 1204.8248 3.3531 0.0000 35074.9467 -53635.5637 307.3049 -88710.5104 -53447.8793 307.1762 -12356.1400 -27.2208 454575.9900 14.9986 14.6298 SMD 3526800 -10.3749 -5.2218 -30.1275 0 -0 82.5043 PRESSURE: 3526800 -11494.4 -176.415 309.34 -176.415 -11900.2 -179.928 326.361 -189.699 -12712.3 GPRESSURE: 3526800 854.533 71.9 129.476 -92.7382 520.507 -345.023 204.184 -81.8306 -660.193 PRESSAVG: 3526800 523.105 7.55208 82.796 7.55208 481.054 50.6747 101.977 34.45 -1001.59 GPRESSAVG: 3526800 531.79 15.0079 81.7582 11.0844 482.448 50.218 96.1101 35.8445 -1009.96 ENERGY: 3526800 6284.2426 12119.2844 5017.8219 242.8762 -113693.2356 1255.1045 2.6838 0.0000 35206.3138 -53564.9084 308.4558 -88771.2222 -53378.2323 307.1308 -12035.6305 238.2820 454899.9050 0.8559 1.4266 SMD 3526900 -10.6878 -4.66146 -30.0096 0 -0 41.2043 PRESSURE: 3526900 -12002.8 175.629 172.788 175.629 -12193.6 105.007 184.271 101.65 -13399.7 GPRESSURE: 3526900 457.016 44.1831 210.653 101.976 140.806 -183.289 201.971 171.279 -1369.32 PRESSAVG: 3526900 609.385 24.2338 46.9021 24.2338 358.991 11.2453 62.4159 7.23963 -1035.35 GPRESSAVG: 3526900 594.864 27.8515 47.5666 20.0623 368.584 19.9412 72.1452 5.80717 -1025.16 ENERGY: 3526900 6394.8879 12137.2878 4994.3467 254.6250 -113576.5075 1161.0602 1.3629 0.0000 35102.8753 -53530.0618 307.5496 -88632.9371 -53343.5609 307.1677 -12532.0591 -257.1659 455606.4971 -22.3240 -20.5711 SMD 3527000 -10.5429 -5.06927 -30.2839 0 -0 136.15 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3527000 -11342 -19.3663 429.736 -19.3663 -11527.9 462.253 438.119 451.14 -13033.3 GPRESSURE: 3527000 830.174 16.1238 322.341 -170.982 792.67 311.319 363.228 161.294 -934.021 PRESSAVG: 3527000 644.713 14.4363 81.5869 14.4363 433.771 -29.2894 88.4181 -38.9272 -1115.79 GPRESSAVG: 3527000 651.966 1.00584 79.6321 31.7484 426.33 -34.9678 84.617 -42.3727 -1114.55 TIMING: 3527000 CPU: 52052, 0.0228705/step Wall: 52052, 0.0228705/step, 23.7091 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3527000 6397.1583 12117.1299 5051.0328 237.1044 -113526.1735 1377.2313 1.3841 0.0000 34899.7007 -53445.4320 305.7695 -88345.1327 -53263.1848 307.7581 -11967.7247 229.6075 454899.4108 -12.4355 -12.0830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3527000 WRITING COORDINATES TO DCD FILE AT STEP 3527000 WRITING COORDINATES TO RESTART FILE AT STEP 3527000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3527000 FINISHED WRITING RESTART VELOCITIES SMD 3527100 -10.232 -5.31608 -30.4631 0 -0 198.04 PRESSURE: 3527100 -11502.4 385.65 92.199 385.65 -12181.2 29.5174 102.06 22.7088 -13172.5 GPRESSURE: 3527100 724.902 252.594 131.634 359.367 169.508 -56.352 205.329 -97.6479 -1068.35 PRESSAVG: 3527100 754.622 11.8099 58.8804 11.8099 477.323 63.2069 66.8324 53.7911 -1190.46 GPRESSAVG: 3527100 746.583 8.47163 54.9811 3.28565 474.866 60.7918 56.0054 55.6412 -1196.69 ENERGY: 3527100 6343.7341 12223.8901 4969.4772 250.5648 -113648.3026 1260.6538 1.8398 0.0000 35113.6759 -53484.4668 307.6442 -88598.1427 -53300.0536 308.2752 -12285.3401 -57.9803 454740.8770 13.8271 8.2546 SMD 3527200 -9.94977 -5.32237 -30.2009 0 -0 106.626 PRESSURE: 3527200 -11652.3 340.516 -135.355 340.516 -11715.7 -41.5743 -118.136 -51.75 -13281.6 GPRESSURE: 3527200 653.223 169.745 20.0821 135.813 537.271 -181.313 -21.9274 30.3195 -1123.23 PRESSAVG: 3527200 721.242 2.14427 77.4588 2.14427 461.725 37.2425 91.5257 29.7411 -1171.83 GPRESSAVG: 3527200 723.693 15.1711 80.1352 8.88908 456.182 38.8398 102.277 35.2612 -1168.48 ENERGY: 3527200 6348.5010 12184.4306 4958.5467 267.0639 -113271.7607 1184.5890 3.5213 0.0000 34843.6185 -53481.4897 305.2781 -88325.1082 -53302.6297 308.1124 -12216.5425 22.4217 455605.8938 3.7119 3.7975 LDB: ============= START OF LOAD BALANCING ============== 52064.2 LDB: ============== END OF LOAD BALANCING =============== 52064.2 SMD 3527300 -10.2572 -5.49456 -30.1358 0 -0 83.6688 PRESSURE: 3527300 -10958.3 153.86 -216.454 153.86 -11066.7 54.7673 -204.489 44.3417 -12529.8 GPRESSURE: 3527300 1369.21 -20.0322 30.3807 9.03762 1324.79 18.5933 -94.7792 -128.086 -481.597 PRESSAVG: 3527300 602.186 61.6538 13.8231 61.6538 515.288 -62.5571 28.7892 -70.1831 -1115.42 GPRESSAVG: 3527300 616.752 58.5369 22.5376 51.2075 516.597 -64.0934 26.959 -69.7979 -1118.39 ENERGY: 3527300 6352.2132 12145.6137 4981.3357 253.9430 -113918.0651 1691.1669 1.8847 0.0000 35045.0486 -53446.8593 307.0429 -88491.9079 -53263.0563 307.4990 -11518.2528 737.4702 454469.0920 0.6849 4.9864 LDB: ============= START OF LOAD BALANCING ============== 52066.5 LDB: TIME 52066.5 LOAD: AVG 1.51063 MAX 1.53497 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22545 LDB: TIME 52066.5 LOAD: AVG 1.51063 MAX 1.53497 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22545 LDB: ============== END OF LOAD BALANCING =============== 52066.5 SMD 3527400 -9.88044 -5.20105 -30.434 0 -0 186.915 PRESSURE: 3527400 -11662.2 33.3931 -132.376 33.3931 -12676.1 417.213 -116.109 409.733 -13171.8 GPRESSURE: 3527400 450.095 -17.9293 -44.5956 -113.378 -281.321 237.386 -74.7678 289.949 -1314.17 PRESSAVG: 3527400 667.686 29.132 99.2113 29.132 442.714 -46.2171 114.854 -56.1618 -1136.43 GPRESSAVG: 3527400 660.802 30.477 89.6118 32.7698 441.16 -44.7524 113.158 -52.5543 -1129.17 ENERGY: 3527400 6346.6804 12077.6989 4982.0827 258.0494 -113518.2781 1350.7222 2.0540 0.0000 34987.1947 -53513.7959 306.5360 -88500.9906 -53333.8113 308.0572 -12503.4002 -381.7975 455796.4703 -8.6757 -9.0687 SMD 3527500 -9.98825 -4.93124 -30.6297 0 -0 254.547 PRESSURE: 3527500 -11378.6 -35.5942 -106.109 -35.5942 -12067.4 -34.7262 -97.2019 -33.0738 -13460.2 GPRESSURE: 3527500 989.941 -251.587 -136.238 -306.714 314.775 -65.7534 -112.132 -25.0254 -1283.41 PRESSAVG: 3527500 703.435 60.4702 85.2823 60.4702 347.379 -77.1091 98.5259 -80.0432 -1082.43 GPRESSAVG: 3527500 702.399 50.8053 83.605 58.5409 351.508 -75.6235 105.264 -91.3414 -1083.96 ENERGY: 3527500 6245.6457 12086.1276 4973.0698 248.6580 -113323.1079 1216.1862 2.3219 0.0000 35062.0132 -53489.0856 307.1916 -88551.0987 -53306.0829 307.1791 -12302.0787 7.1006 455720.0770 -10.5402 -10.0172 SMD 3527600 -10.2545 -5.11134 -30.4803 0 -0 202.296 PRESSURE: 3527600 -11755.6 229.692 162.568 229.692 -11342.1 -47.6959 179.618 -45.7138 -13444.5 GPRESSURE: 3527600 655.041 -68.6914 -40.6335 19.1307 633.655 -83.812 154.252 27.0647 -1232 PRESSAVG: 3527600 735.127 56.0928 -5.44401 56.0928 386.529 -42.392 7.34729 -39.8934 -1131.3 GPRESSAVG: 3527600 735.059 54.2831 2.52797 45.3002 385.452 -38.7998 -9.66495 -33.1388 -1133.63 ENERGY: 3527600 6451.5394 12118.1883 5014.6871 244.5793 -113719.1479 1303.8539 2.2431 0.0000 35099.7883 -53484.2683 307.5225 -88584.0567 -53300.0389 308.0262 -12180.7396 18.8975 456047.6912 -3.2156 -4.3721 SMD 3527700 -10.4322 -5.38524 -30.4729 0 -0 199.373 PRESSURE: 3527700 -11377.9 247.504 190.574 247.504 -11690.3 -58.9418 206.782 -55.1054 -12506.9 GPRESSURE: 3527700 812.104 208.131 71.4468 209.678 340.254 -51.8103 86.2321 -63.1099 -644.495 PRESSAVG: 3527700 692.607 112.727 41.6914 112.727 448.358 -35.2376 59.4001 -32.3527 -1044.97 GPRESSAVG: 3527700 698.397 125.159 31.8232 116.776 439.591 -35.7839 70.2597 -31.708 -1048.95 ENERGY: 3527700 6328.7531 11937.9914 4967.4856 242.7386 -113658.5377 1395.4970 2.1577 0.0000 35200.6829 -53583.2315 308.4065 -88783.9144 -53397.8127 307.6558 -11858.3706 169.2877 455703.3539 31.9981 29.6795 SMD 3527800 -10.4437 -4.62305 -30.5232 0 -0 216.506 PRESSURE: 3527800 -11213.6 384.215 -50.8439 384.215 -11569.9 -164.473 -44.8922 -156.398 -12988.7 GPRESSURE: 3527800 807.021 249.291 -11.228 259.455 475.915 34.607 -78.3911 -7.82819 -979.819 PRESSAVG: 3527800 747.666 146.841 98.3665 146.841 351.137 -40.7356 109.246 -36.8505 -1185.99 GPRESSAVG: 3527800 737.187 138.508 107.638 155.723 359.423 -31.9514 104.5 -48.3978 -1182.72 ENERGY: 3527800 6266.6386 12202.1709 5024.9353 247.4778 -113386.8209 1236.7921 1.8481 0.0000 34863.7679 -53543.1902 305.4547 -88406.9581 -53359.4507 307.5586 -11924.0490 101.0389 456475.4666 -29.0626 -28.7050 SMD 3527900 -10.2739 -5.08941 -30.4667 0 -0 196.51 PRESSURE: 3527900 -11760.7 223.888 95.6528 223.888 -12025.4 -132.004 101.644 -133.258 -13584.1 GPRESSURE: 3527900 292.386 143.499 29.4308 157.625 -65.3923 -29.3928 125.944 32.2546 -1376.69 PRESSAVG: 3527900 651.251 168.652 47.8102 168.652 361.893 -78.2002 53.27 -73.5803 -972.097 GPRESSAVG: 3527900 653.743 180.293 38.753 162.698 365.029 -84.0468 48.7679 -62.4344 -972.924 ENERGY: 3527900 6436.0665 12162.4278 4916.4623 239.1789 -113318.8972 1166.8262 2.5571 0.0000 34887.8251 -53507.5535 305.6654 -88395.3786 -53327.5133 306.7496 -12456.7563 -383.2317 456151.5352 13.6823 15.2826 SMD 3528000 -10.75 -5.08157 -30.4213 0 -0 180.386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3528000 -11578.6 -80.7701 -186.967 -80.7701 -11698.8 -213.898 -179.429 -213.082 -13053.2 GPRESSURE: 3528000 835.376 -77.1424 -100.181 -175.361 381.187 -149.473 30.3751 -81.7096 -864.234 PRESSAVG: 3528000 766.122 107.082 42.3223 107.082 432.183 -61.9884 49.7411 -62.9348 -1185.11 GPRESSAVG: 3528000 768.55 101.853 55.9121 105.242 433.702 -69.9702 59.0307 -66.1972 -1183.49 TIMING: 3528000 CPU: 52075, 0.0229804/step Wall: 52075, 0.0229804/step, 23.8166 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3528000 6313.1925 12183.6031 4986.4740 235.4651 -113527.4320 1311.5765 2.0459 0.0000 34992.4827 -53502.5922 306.5824 -88495.0749 -53322.7501 308.0948 -12110.2067 117.4430 455163.1605 4.3973 6.2554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3528000 WRITING COORDINATES TO DCD FILE AT STEP 3528000 WRITING COORDINATES TO RESTART FILE AT STEP 3528000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3528000 FINISHED WRITING RESTART VELOCITIES SMD 3528100 -10.4436 -4.74364 -30.3315 0 -0 148.86 PRESSURE: 3528100 -11504.6 182.71 155.239 182.71 -11667.4 -421.026 165.751 -411.843 -13329.2 GPRESSURE: 3528100 788.326 28.4617 173.284 18.7476 464.358 -180.83 130.929 -163.638 -1172.8 PRESSAVG: 3528100 686.857 179.735 43.2625 179.735 370.354 -48.4853 50.9874 -45.7101 -1058.44 GPRESSAVG: 3528100 688.713 168.126 38.1068 194.072 373.538 -43.0601 44.3199 -49.2269 -1059.13 ENERGY: 3528100 6287.7917 12129.7636 5019.7976 242.8668 -113420.3303 1078.8599 1.9019 0.0000 35086.3626 -53572.9861 307.4049 -88659.3488 -53388.6782 307.6104 -12167.0579 26.6266 457231.2081 -0.4086 1.0408 SMD 3528200 -10.4972 -5.02955 -30.491 0 -0 203.924 PRESSURE: 3528200 -11442.8 422.197 313.562 422.197 -11581.6 -172.861 327.187 -168.074 -13485.3 GPRESSURE: 3528200 855.249 285.937 181.212 353.862 456.486 -99.4212 79.9353 -90.2251 -1228.41 PRESSAVG: 3528200 685.78 176.965 97.5132 176.965 328.907 -93.5212 109.92 -86.7338 -1058.44 GPRESSAVG: 3528200 680.871 193.712 87.755 161.375 329.523 -87.733 123.952 -86.2582 -1059.34 ENERGY: 3528200 6334.7251 12172.7476 4967.7603 253.8620 -113745.3562 1446.4309 1.3654 0.0000 34977.5764 -53590.8885 306.4518 -88568.4649 -53405.7546 307.1271 -12169.8784 27.7749 456327.5849 -14.5840 -16.3165 SMD 3528300 -10.2744 -4.99284 -30.2236 0 -0 110.667 PRESSURE: 3528300 -11238.8 100.849 392.965 100.849 -11677.9 -174.55 401.833 -174.384 -12832.4 GPRESSURE: 3528300 1041.6 155.889 254.319 145.574 692.843 36.2146 150.803 -154.726 -852.005 PRESSAVG: 3528300 855.597 193.195 104.719 193.195 346.159 -84.4767 117.19 -84.2018 -1127.32 GPRESSAVG: 3528300 850.442 183.043 108.484 197.141 340.244 -84.4874 107.682 -78.6443 -1120.88 ENERGY: 3528300 6310.7819 12212.5067 5022.2956 238.4822 -113614.3522 1390.2552 0.9869 0.0000 34884.7954 -53554.2484 305.6389 -88439.0438 -53372.3113 307.8711 -11916.3802 294.1476 456679.9529 24.8116 23.2689 SMD 3528400 -10.0111 -5.15573 -30.8106 0 -0 314.25 PRESSURE: 3528400 -11726.7 538.063 -6.08202 538.063 -11810.6 -256.324 2.4733 -264.05 -13069.6 GPRESSURE: 3528400 624.233 538.298 152.484 123.835 504.61 -141.765 114.953 -209.875 -1130.4 PRESSAVG: 3528400 790.912 158.279 52.0942 158.279 308.461 -49.5505 59.1789 -49.1078 -1101.66 GPRESSAVG: 3528400 791.067 158.213 64.3604 165.895 312.589 -52.2805 60.413 -49.5217 -1109.52 ENERGY: 3528400 6209.9168 12194.1339 4935.8694 258.5935 -113526.8417 1315.9362 1.3277 0.0000 35087.5339 -53523.5304 307.4151 -88611.0642 -53337.9202 307.0908 -12202.3222 -0.5185 456642.7339 -0.7636 -1.9540 SMD 3528500 -10.4479 -5.63051 -30.2181 0 -0 108.083 PRESSURE: 3528500 -10996.1 67.8927 -50.6352 67.8927 -11843.8 -517.292 -39.7291 -522.052 -13250.6 GPRESSURE: 3528500 1221.85 -66.9583 123.579 -15.1477 400.302 -272.418 127.711 -296.641 -1231.47 PRESSAVG: 3528500 784.971 7.95416 125.154 7.95416 441.998 -132.428 135.832 -139.521 -1180.99 GPRESSAVG: 3528500 781.115 15.9325 113.506 -9.12778 434.699 -131.269 134.48 -141.027 -1185.54 ENERGY: 3528500 6407.2766 12137.3273 5020.0646 253.7246 -113433.7735 1220.2608 0.9909 0.0000 34801.4928 -53592.6359 304.9090 -88394.1287 -53412.3407 306.9396 -12030.1675 130.2283 456611.6616 15.3247 10.0928 SMD 3528600 -10.8329 -4.86818 -30.2309 0 -0 112.161 PRESSURE: 3528600 -11983 192.189 -93.2169 192.189 -12496.7 -545.279 -80.6415 -537.631 -13113.6 GPRESSURE: 3528600 248.745 221.143 114.971 226.941 -297.123 -73.566 -130.402 -71.1023 -1435.9 PRESSAVG: 3528600 809.552 107.77 106.933 107.77 283.51 -139.68 117.11 -140.449 -1018.99 GPRESSAVG: 3528600 807.146 112.682 118.788 107.434 287.842 -135.766 111.326 -146.444 -1012.87 ENERGY: 3528600 6391.4017 12105.7393 4950.2660 264.4053 -113240.6584 905.1317 1.4564 0.0000 35039.0724 -53583.1856 306.9906 -88622.2580 -53394.8996 307.7185 -12531.0678 -494.7593 457356.5492 24.6917 27.3732 SMD 3528700 -10.4485 -5.13694 -29.9908 0 -0 28.4053 PRESSURE: 3528700 -11415 383.465 11.2093 383.465 -11802.6 -193.396 25.2907 -198.384 -12825.8 GPRESSURE: 3528700 606.815 -14.4327 271.586 96.7631 336.643 -26.5912 25.2403 -169.54 -778.034 PRESSAVG: 3528700 669.198 79.0867 117.491 79.0867 302.786 -138.001 129.731 -134.962 -1023.11 GPRESSAVG: 3528700 676.877 71.2179 118.717 87.6456 301.649 -146.072 123.783 -129.684 -1027.46 ENERGY: 3528700 6286.5809 12175.6855 5063.7428 227.3426 -113463.2737 1215.6508 1.4252 0.0000 34876.9821 -53615.8638 305.5704 -88492.8459 -53428.5246 306.5582 -12014.4797 55.1414 456466.0460 -17.0407 -16.3129 SMD 3528800 -10.3218 -5.20779 -30.6749 0 -0 265.716 PRESSURE: 3528800 -11473.5 436.506 -412.651 436.506 -11366.2 -206.276 -394.839 -211.871 -13043.4 GPRESSURE: 3528800 673.725 116.117 -354.445 106.786 572.826 -245.767 -210.261 -76.1029 -944.276 PRESSAVG: 3528800 692.861 65.9066 30.9135 65.9066 338.031 -75.622 45.3117 -81.6788 -1000.57 GPRESSAVG: 3528800 692.916 65.3723 26.6073 61.9002 330.281 -79.6044 60.8107 -76.5304 -991.896 ENERGY: 3528800 6285.0046 12090.0995 4967.9910 233.6351 -113481.1403 1256.9446 2.0031 0.0000 35070.5423 -53574.9201 307.2663 -88645.4624 -53389.3524 307.3622 -11961.0171 100.7584 454948.9236 10.1075 10.4335 SMD 3528900 -10.6512 -4.77437 -30.0079 0 -0 33.6748 PRESSURE: 3528900 -11440.4 -3.3469 -113.275 -3.3469 -11831.2 -218.698 -100.114 -225.897 -12946.5 GPRESSURE: 3528900 652.15 -170.723 -77.5617 85.3709 508.369 -88.1728 -82.059 -148.207 -804.508 PRESSAVG: 3528900 615.698 127.764 63.7057 127.764 401.283 -115.237 77.2476 -121.174 -1055.52 GPRESSAVG: 3528900 623.339 118.358 64.7078 141.955 406.878 -105.318 70.3862 -126.342 -1060.11 ENERGY: 3528900 6322.5955 12213.2890 4949.5006 242.5323 -113415.4877 1175.4372 1.7541 0.0000 34890.9526 -53619.4263 305.6928 -88510.3790 -53436.3623 307.5144 -12072.7069 118.6704 455344.2217 -12.8468 -9.9637 SMD 3529000 -10.892 -4.57814 -30.103 0 -0 66.3637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3529000 -11868.3 -29.9688 11.0587 -29.9688 -12058.6 -512.265 23.4382 -528.162 -13424 GPRESSURE: 3529000 490.637 149.072 242.984 -51.0582 325.884 -428.632 -70.3683 -297.47 -1222.96 PRESSAVG: 3529000 657.602 -17.598 148.238 -17.598 445.17 -110.352 160.292 -124.618 -1067.68 GPRESSAVG: 3529000 652.049 -6.11744 137.334 -20.6232 451.251 -108.827 157.74 -114.837 -1062.01 TIMING: 3529000 CPU: 52098.1, 0.0231221/step Wall: 52098.1, 0.0231221/step, 23.9571 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3529000 6401.9388 12111.1306 5034.8370 239.6643 -113651.1724 1193.3132 2.4662 0.0000 35088.3749 -53579.4472 307.4225 -88667.8222 -53401.2138 306.9448 -12450.3077 -135.4794 455249.4073 11.6982 13.7621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3529000 WRITING COORDINATES TO DCD FILE AT STEP 3529000 WRITING COORDINATES TO RESTART FILE AT STEP 3529000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3529000 FINISHED WRITING RESTART VELOCITIES SMD 3529100 -10.3562 -4.54406 -30.2735 0 -0 125.235 PRESSURE: 3529100 -12106.8 -64.707 -297.287 -64.707 -11784 -95.2304 -276.492 -106.081 -13728.5 GPRESSURE: 3529100 384.273 -103.102 -102.839 -66.1263 399.405 -176.862 -178.188 8.5817 -1558.94 PRESSAVG: 3529100 670.75 -6.89081 -25.13 -6.89081 490.433 -73.3609 -9.20685 -87.8729 -1101.76 GPRESSAVG: 3529100 672.038 -7.55392 -25.9185 -13.8364 486.855 -82.3134 -9.58083 -93.75 -1108.24 ENERGY: 3529100 6390.7532 12125.1441 4923.8773 217.0575 -113615.6811 1122.4936 3.2359 0.0000 35232.6658 -53600.4537 308.6867 -88833.1195 -53419.5793 307.7005 -12539.7727 -258.4209 455024.7279 19.8090 16.8838 SMD 3529200 -10.3025 -4.97831 -30.3566 0 -0 153.767 PRESSURE: 3529200 -10834.6 108.417 -148.174 108.417 -11233.3 159.864 -131.777 154.395 -12874.9 GPRESSURE: 3529200 1521.33 101.608 -42.8505 159.68 793.384 67.2356 -61.5011 173.909 -573.292 PRESSAVG: 3529200 740.22 42.5152 46.0693 42.5152 531.237 -87.0339 65.5321 -93.9455 -1252.43 GPRESSAVG: 3529200 744.247 40.0605 52.6875 45.3051 525.816 -86.3751 70.9529 -91.7619 -1246.94 ENERGY: 3529200 6229.0532 12258.0795 4965.6833 230.2405 -113744.6292 1334.5696 2.2132 0.0000 35118.7974 -53605.9926 307.6891 -88724.7900 -53418.1432 307.8901 -11647.6282 580.4725 454224.5650 6.3425 7.7083 SMD 3529300 -10.3713 -4.81905 -30.013 0 -0 34.0323 PRESSURE: 3529300 -11399.1 236.73 100.468 236.73 -12412.4 14.8842 114.692 10.7667 -13502.5 GPRESSURE: 3529300 866.557 262.535 -29.7273 356.424 72.8188 -3.15601 167.324 -2.35218 -1171.21 PRESSAVG: 3529300 737.738 155.585 14.0849 155.585 413.119 27.167 27.9648 20.8247 -1180.15 GPRESSAVG: 3529300 729.765 163.959 20.4842 155.353 418.52 32.3631 27.1934 11.8022 -1170.44 ENERGY: 3529300 6428.4845 12038.1780 4982.3413 243.5564 -113475.7806 1205.0264 2.0355 0.0000 34925.8737 -53650.2848 305.9988 -88576.1585 -53468.5333 306.8596 -12438.0128 -77.2792 455541.5477 -9.7636 -7.3847 SMD 3529400 -10.61 -4.79517 -30.1495 0 -0 81.1176 PRESSURE: 3529400 -11718.7 403.586 -139.292 403.586 -11780.8 -83.3481 -123.141 -85.1737 -13464.4 GPRESSURE: 3529400 793.311 253.139 -17.0024 203.291 479.337 -121.953 -34.185 -57.9596 -1236.37 PRESSAVG: 3529400 675.02 74.3511 81.516 74.3511 486.559 69.1961 97.148 66.5566 -1143.21 GPRESSAVG: 3529400 680.412 63.5431 73.0081 75.9887 483.228 65.3283 103.48 60.4314 -1162.83 ENERGY: 3529400 6361.4269 12202.3818 5023.6007 246.6445 -113809.3658 1274.4854 1.9716 0.0000 35005.0289 -53693.8260 306.6923 -88698.8549 -53510.2397 306.9168 -12321.2709 12.0926 455335.0526 6.1214 0.2685 SMD 3529500 -10.1441 -4.94426 -30.1052 0 -0 65.384 PRESSURE: 3529500 -11602 347.141 -5.77374 347.141 -12465.5 -28.9174 8.27902 -43.1779 -13464.9 GPRESSURE: 3529500 599.961 239.492 -26.1772 248.696 -130.702 -152.861 176.511 -198.996 -1339.74 PRESSAVG: 3529500 801.163 39.3366 89.061 39.3366 330.525 -112.441 106.064 -122.918 -1125.08 GPRESSAVG: 3529500 791.227 45.0206 98.4583 25.8408 331.119 -111.266 100.172 -113.483 -1117.9 ENERGY: 3529500 6386.0717 12204.3004 4990.3471 258.9084 -113486.0802 1110.4330 2.3725 0.0000 34878.6446 -53655.0025 305.5850 -88533.6471 -53473.9091 307.7359 -12510.8171 -290.1588 455889.0692 2.2031 1.4823 SMD 3529600 -10.1368 -4.98392 -30.5707 0 -0 226.731 PRESSURE: 3529600 -11624.2 -137.7 90.4644 -137.7 -11673.9 107.18 104.832 97.3332 -12921.8 GPRESSURE: 3529600 930.646 -97.3057 -28.9586 -33.3386 484.29 -77.4541 5.49661 -201.822 -891.067 PRESSAVG: 3529600 674.422 -60.1046 -3.75746 -60.1046 384.46 -65.1951 10.1485 -78.884 -1118.43 GPRESSAVG: 3529600 676.024 -62.9803 -17.2875 -42.9006 379.544 -67.1928 11.1477 -78.7289 -1112.08 ENERGY: 3529600 6387.6635 12194.2002 4957.4740 238.5467 -113707.2773 1241.0920 1.9241 0.0000 34931.7492 -53754.6278 306.0503 -88686.3769 -53573.8071 307.0286 -12073.2776 174.6228 455132.4958 -19.8480 -18.8381 SMD 3529700 -9.95972 -5.21761 -30.0989 0 -0 62.5032 PRESSURE: 3529700 -11715.6 -165.272 -320.303 -165.272 -11489.2 -133.192 -310.708 -145.154 -13259.2 GPRESSURE: 3529700 651.349 -6.15382 -45.3473 1.21848 546.459 60.8892 -144.41 -199.06 -1115.36 PRESSAVG: 3529700 649.227 -53.882 6.6003 -53.882 507.428 -68.1547 18.761 -78.731 -1142.7 GPRESSAVG: 3529700 650.302 -50.7223 17.3321 -56.6684 506.414 -62.8335 14.5909 -87.873 -1151.09 ENERGY: 3529700 6245.2795 12143.7854 4957.3718 252.2998 -113626.7408 1193.5019 1.1213 0.0000 35081.0875 -53752.2935 307.3587 -88833.3810 -53561.7976 306.9979 -12154.6590 27.4814 454653.4258 4.6507 1.8759 SMD 3529800 -9.98327 -4.9262 -30.3423 0 -0 146.702 PRESSURE: 3529800 -12350.1 -97.8668 -133.578 -97.8668 -11927.3 -190.713 -124.228 -209.638 -14120.6 GPRESSURE: 3529800 -127.856 -56.6026 -101.117 110.828 -177.48 -159.623 -155.406 -126.241 -2169.09 PRESSAVG: 3529800 602.642 -77.1403 60.4032 -77.1403 484.17 -0.58608 68.2268 -17.6096 -1041.28 GPRESSAVG: 3529800 598.882 -77.1915 54.1778 -84.4333 486.678 -8.39476 73.6947 -8.59796 -1039.32 ENERGY: 3529800 6368.4643 12057.9317 4964.7615 237.0084 -113292.1452 891.8834 1.8924 0.0000 35066.8720 -53703.3316 307.2341 -88770.2037 -53512.7928 306.0564 -12799.3305 -824.8086 455649.1601 15.1763 15.4149 SMD 3529900 -9.65188 -4.94232 -30.2855 0 -0 126.622 PRESSURE: 3529900 -11555.2 19.784 35.7904 19.784 -11558.4 -15.9352 48.1277 -26.8181 -13262.7 GPRESSURE: 3529900 755.511 90.0366 113.164 -95.9663 354.705 -292.814 -77.362 -202.773 -1342.98 PRESSAVG: 3529900 675.156 -107.016 97.3183 -107.016 578.843 -106.895 106.154 -117.29 -1186.88 GPRESSAVG: 3529900 687.197 -109.056 108.294 -107.538 581.439 -97.7469 101.713 -119.884 -1186.12 ENERGY: 3529900 6359.3560 12111.6167 4993.0285 235.1464 -113612.4404 1035.1107 2.3921 0.0000 35205.2245 -53670.5655 308.4463 -88875.7900 -53485.2642 307.2281 -12125.4232 -77.5871 453997.2798 22.3743 27.5052 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3530000 -9.6605 -4.98223 -30.4093 0 -0 169.294 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3530000 -11086.9 123.997 -472.555 123.997 -11373.6 219.302 -465.793 204.897 -13347.8 GPRESSURE: 3530000 1184.91 -47.8031 -176.429 192.414 684.467 134.212 -286.966 -65.7752 -1149.97 PRESSAVG: 3530000 680.861 -127.519 32.7141 -127.519 482.938 -138.504 40.5865 -155.025 -1142.03 GPRESSAVG: 3530000 674.903 -131.916 22.6065 -128.018 480.688 -154.875 48.1014 -155.856 -1140.3 TIMING: 3530000 CPU: 52121.1, 0.0229795/step Wall: 52121.1, 0.0229795/step, 23.8029 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530000 6377.9043 12114.8591 4981.7207 217.8789 -113627.2657 1389.8483 1.9493 0.0000 34905.4934 -53637.6117 305.8202 -88543.1051 -53456.6346 307.2150 -11936.0889 239.8038 453278.3831 7.2574 5.0983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3530000 WRITING COORDINATES TO DCD FILE AT STEP 3530000 WRITING COORDINATES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART VELOCITIES SMD 3530100 -10.2548 -4.88138 -29.9915 0 -0 23.7865 PRESSURE: 3530100 -10786 118.958 -97.3243 118.958 -11146.9 133.201 -85.3692 112.656 -12787.8 GPRESSURE: 3530100 1453.83 -38.019 87.5568 119.315 1106.38 122.702 -66.4144 99.4082 -598.128 PRESSAVG: 3530100 748.289 -14.7377 -25.9471 -14.7377 311.204 -22.7978 -16.6109 -36.0136 -1100.53 GPRESSAVG: 3530100 749.136 -9.26538 -19.4151 -10.9809 312.029 -11.369 -23.5543 -35.6856 -1098.43 ENERGY: 3530100 6353.8269 12178.5302 4910.9699 235.3116 -113822.6028 1458.9097 3.2247 0.0000 35089.9865 -53591.8432 307.4366 -88681.8297 -53410.5018 307.2947 -11573.5932 654.0293 453811.1131 -13.6783 -12.4233 SMD 3530200 -10.8664 -4.94543 -29.7421 0 0 -63.1984 PRESSURE: 3530200 -11903.2 -187.534 324.251 -187.534 -11963.9 298.176 344.867 275.815 -13531.1 GPRESSURE: 3530200 541.489 -207.398 242.408 -196.636 222.434 75.1632 286.443 -60.5784 -1460.04 PRESSAVG: 3530200 836.651 -32.3386 143.006 -32.3386 421.076 92.7526 161.661 69.275 -1201.41 GPRESSAVG: 3530200 833.548 -27.2633 134.12 -31.8401 430.709 92.9487 162.584 74.0482 -1201.56 ENERGY: 3530200 6251.5902 12028.9512 4937.7556 237.7861 -113547.0704 1116.0205 4.6677 0.0000 35322.9130 -53647.3861 309.4774 -88970.2991 -53454.2143 307.6433 -12466.0577 -232.0407 454808.1264 18.7735 20.8989 SMD 3530300 -10.8085 -4.95242 -29.7793 0 0 -50.6165 PRESSURE: 3530300 -12050.1 -162.114 -289.44 -162.114 -11660.3 529.07 -277.559 503.748 -13074.9 GPRESSURE: 3530300 687.512 -140.767 -34.5072 55.3827 320.905 231.921 -159.106 209.784 -1032.23 PRESSAVG: 3530300 660.163 -51.1646 66.4408 -51.1646 441.918 14.7033 82.7157 -6.83617 -1103.13 GPRESSAVG: 3530300 670.236 -59.2077 78.13 -43.2675 426.156 12.0845 78.4072 -8.14237 -1107.15 ENERGY: 3530300 6377.7524 12240.9881 4900.9306 230.0755 -113898.0258 1434.7768 4.3463 0.0000 35090.9333 -53618.2228 307.4449 -88709.1561 -53436.0032 307.4280 -12261.7757 -7.9361 455493.9149 -0.3510 -3.5848 SMD 3530400 -10.7823 -4.60934 -30.2122 0 -0 99.4339 PRESSURE: 3530400 -11640.3 -304.264 50.1395 -304.264 -11794 -58.1366 59.774 -76.7008 -13216.1 GPRESSURE: 3530400 711.694 -109.435 93.3894 -192.046 664.353 33.8363 -0.512863 177.436 -811.957 PRESSAVG: 3530400 644.419 -60.2451 118.764 -60.2451 434.839 14.241 127.729 -10.7152 -1085.42 GPRESSAVG: 3530400 642.373 -61.9519 117.176 -65.9612 436.371 15.5081 131.382 -1.33308 -1087.95 ENERGY: 3530400 6311.7902 12258.2345 4965.1518 232.0720 -113812.9038 1441.8174 3.0424 0.0000 34952.9074 -53647.8881 306.2356 -88600.7955 -53462.1611 307.0727 -12216.7876 188.0300 456043.4000 -2.0549 -3.0684 SMD 3530500 -10.6417 -4.52263 -30.2056 0 -0 96.7811 PRESSURE: 3530500 -12122.4 -217.649 361.742 -217.649 -11800.1 -609.277 376.405 -629.834 -13241.9 GPRESSURE: 3530500 370.84 -215.375 244.105 -63.7799 384.908 -45.4769 272.116 -131.637 -1312.15 PRESSAVG: 3530500 640.951 -50.4965 25.233 -50.4965 375.417 0.952597 37.6193 -19.3717 -1060.05 GPRESSAVG: 3530500 635.137 -50.1085 21.2163 -47.6637 388.606 9.21571 35.51 -34.6065 -1058.28 ENERGY: 3530500 6405.6426 12086.3236 4934.1692 243.5209 -113478.3245 1254.4986 3.7732 0.0000 34996.4285 -53553.9678 306.6169 -88550.3963 -53369.7754 306.8168 -12388.1275 -185.4670 456512.5887 -14.5589 -11.5138 SMD 3530600 -10.6006 -4.79873 -30.2495 0 -0 111.699 PRESSURE: 3530600 -11788.7 -258.267 260.315 -258.267 -11816.3 -92.5495 272.448 -112.823 -13439.1 GPRESSURE: 3530600 646.785 -164.398 -77.2483 -47.72 524.293 303.972 -4.9781 141.967 -1317.25 PRESSAVG: 3530600 612.467 55.9007 49.7426 55.9007 314.224 -90.0104 63.394 -114.054 -935.268 GPRESSAVG: 3530600 619.084 53.8711 45.3386 53.8574 309.408 -97.0021 63.9313 -100.103 -943.961 ENERGY: 3530600 6445.3370 12134.8835 4991.5156 249.6694 -113758.1024 1330.8431 2.3182 0.0000 35041.5324 -53562.0031 307.0121 -88603.5355 -53380.0547 307.6424 -12348.0310 -48.7239 456217.1260 -2.8589 -5.1565 SMD 3530700 -10.6666 -5.10721 -30.0729 0 -0 49.99 PRESSURE: 3530700 -11554.5 -277.966 310.836 -277.966 -12267.7 -417.638 322.063 -436.131 -12785.2 GPRESSURE: 3530700 1009.8 -70.3492 213.621 -90.0399 395.617 -154.079 272.722 -278.955 -591.827 PRESSAVG: 3530700 616.041 -100.754 -0.404481 -100.754 305.269 55.8115 8.46081 38.4718 -938.831 GPRESSAVG: 3530700 607.817 -95.4455 -2.17801 -93.8426 303.43 57.7655 1.88124 30.9151 -933.058 ENERGY: 3530700 6472.0161 12163.8986 4968.3947 251.6557 -113751.1787 1389.6193 1.7360 0.0000 34957.1881 -53546.6701 306.2731 -88503.8583 -53368.4167 307.2928 -12202.4755 271.1973 455055.2156 -5.8403 -7.2704 SMD 3530800 -10.3223 -4.65087 -29.9734 0 -0 15.0715 PRESSURE: 3530800 -11511.8 72.352 32.9332 72.352 -11692.5 -114.254 45.3766 -122.824 -13565.1 GPRESSURE: 3530800 609.192 170.93 0.779718 315.01 352.817 74.6385 139.695 -56.4388 -1277.51 PRESSAVG: 3530800 614.436 -29.1354 -19.3088 -29.1354 316.765 -48.2341 -8.06384 -60.815 -948.211 GPRESSAVG: 3530800 616.136 -26.2545 -10.5486 -43.4901 318.434 -45.8633 -3.15871 -64.0654 -943.981 ENERGY: 3530800 6397.0089 12203.1282 4990.2343 238.9194 -113363.7539 1019.4694 2.5796 0.0000 34954.3669 -53558.0471 306.2484 -88512.4140 -53378.8921 306.7497 -12256.4392 -105.1668 456299.0471 -5.6699 -3.1371 SMD 3530900 -9.92609 -4.46246 -30.3783 0 -0 155.378 PRESSURE: 3530900 -11631.7 -91.2314 409.922 -91.2314 -11663.2 -186.526 423.228 -197.542 -12879.5 GPRESSURE: 3530900 614.614 47.5042 75.9024 51.7224 505.16 -81.8985 166.263 -143.35 -929.694 PRESSAVG: 3530900 736.312 -12.8038 45.3926 -12.8038 377.187 -129.655 57.6896 -140.09 -1092.94 GPRESSAVG: 3530900 735.718 -19.3026 46.8654 -8.00698 380.35 -129.007 51.5016 -149.557 -1092.78 ENERGY: 3530900 6393.9322 12044.1091 5020.4033 248.2391 -113560.8799 1321.0450 2.6176 0.0000 35008.7377 -53521.7960 306.7248 -88530.5338 -53335.2263 307.2959 -12058.1176 63.3601 455769.1423 6.8518 7.7634 SMD 3531000 -9.62025 -4.86811 -30.2413 0 -0 107.435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3531000 -11876.6 -64.9021 1.50847 -64.9021 -12186.4 -207.814 13.3527 -217.118 -13561.4 GPRESSURE: 3531000 307.253 174.995 -53.9054 36.6597 64.8199 -14.9991 -145.341 -169.527 -1541.78 PRESSAVG: 3531000 705.963 -115.059 123.363 -115.059 246.459 -59.6766 136.286 -68.5359 -945.326 GPRESSAVG: 3531000 703.374 -110.28 111.7 -113.352 248.469 -64.3921 135.778 -47.4689 -949.044 TIMING: 3531000 CPU: 52144.1, 0.0229901/step Wall: 52144.1, 0.0229901/step, 23.8075 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3531000 6388.9838 12323.0279 4957.3442 262.3069 -113353.0507 926.9429 3.6186 0.0000 35088.9087 -53401.9177 307.4272 -88490.8263 -53215.9249 307.2493 -12541.4889 -389.9020 456916.9722 2.3653 0.9332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3531000 WRITING COORDINATES TO DCD FILE AT STEP 3531000 WRITING COORDINATES TO RESTART FILE AT STEP 3531000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3531000 FINISHED WRITING RESTART VELOCITIES SMD 3531100 -9.88612 -4.94904 -30.5983 0 -0 231.126 PRESSURE: 3531100 -11133.4 -138.754 12.3091 -138.754 -11876.7 -167.638 22.8351 -165.818 -13272 GPRESSURE: 3531100 1056.82 -141.339 -44.0721 -64.289 363.193 -289.017 3.05395 -229.997 -1229.04 PRESSAVG: 3531100 773.373 -76.6337 84.6294 -76.6337 253.884 -85.724 93.0654 -92.381 -1073.82 GPRESSAVG: 3531100 772.524 -87.237 92.465 -69.1851 249.666 -92.6842 98.5822 -104.082 -1066.94 ENERGY: 3531100 6418.3860 12223.5966 5014.7078 253.0605 -113355.4139 988.3151 2.8534 0.0000 35015.1344 -53439.3601 306.7808 -88454.4945 -53258.8788 308.0732 -12094.0442 63.6577 456005.1245 -15.5204 -14.9182 SMD 3531200 -10.0476 -5.35887 -30.0229 0 -0 30.8665 PRESSURE: 3531200 -11532.8 -339.22 -63.2802 -339.22 -12323.6 -396.546 -51.1035 -405.656 -13476 GPRESSURE: 3531200 527.109 -159.896 -87.218 -176.373 -273.432 -173.346 55.63 -268.341 -1549.3 PRESSAVG: 3531200 785.529 -38.1283 73.7135 -38.1283 262.485 15.1734 84.2406 10.8519 -989.189 GPRESSAVG: 3531200 791.213 -33.8304 71.474 -51.574 265.245 22.5813 85.0081 -3.08762 -991.649 ENERGY: 3531200 6371.3512 12274.7631 5004.8574 241.4761 -113499.6641 1028.8297 3.3786 0.0000 35166.6299 -53408.3782 308.1081 -88575.0081 -53226.1008 308.2035 -12444.1443 -431.8738 456239.5291 19.6081 21.6031 LDB: ============= START OF LOAD BALANCING ============== 52156.4 LDB: ============== END OF LOAD BALANCING =============== 52156.4 SMD 3531300 -10.0955 -5.42485 -30.1141 0 -0 62.2109 PRESSURE: 3531300 -11416.5 -239.116 51.9141 -239.116 -11625.7 -101.371 65.548 -125.78 -13053.9 GPRESSURE: 3531300 702.439 -33.6606 70.6873 3.55361 622.906 -5.67502 85.1787 -65.5594 -1043.9 PRESSAVG: 3531300 688.586 -165.581 30.1498 -165.581 231.761 -103.528 41.0425 -116.88 -917.351 GPRESSAVG: 3531300 679.162 -164.993 32.8889 -160.517 230.771 -99.8203 38.6416 -100.256 -905.035 ENERGY: 3531300 6303.3762 12284.8429 4989.9157 243.6341 -113244.5794 1132.3978 3.7771 0.0000 34860.4158 -53426.2198 305.4253 -88286.6356 -53241.4865 307.7439 -12032.0361 93.8134 456341.5876 0.9986 1.6327 LDB: ============= START OF LOAD BALANCING ============== 52158.7 LDB: TIME 52158.7 LOAD: AVG 1.50572 MAX 1.54495 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22105 LDB: TIME 52158.7 LOAD: AVG 1.50572 MAX 1.54495 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22105 LDB: ============== END OF LOAD BALANCING =============== 52158.7 SMD 3531400 -10.2705 -4.99632 -30.398 0 -0 160.494 PRESSURE: 3531400 -11867.8 -184.489 246.002 -184.489 -12050.3 -142.652 260.841 -162.293 -13539 GPRESSURE: 3531400 470.141 104.145 58.2805 -159.233 227.077 -168.796 119.563 -78.7305 -1190.11 PRESSAVG: 3531400 768.288 -104.597 -0.657756 -104.597 298.504 -33.849 12.2273 -55.1036 -969.493 GPRESSAVG: 3531400 773.067 -95.7771 -12.1478 -105.419 299.541 -39.759 19.1454 -57.5889 -979.74 ENERGY: 3531400 6454.7302 12240.7583 4938.0993 252.1307 -113598.2593 1249.1800 2.8373 0.0000 35019.7510 -53440.7724 306.8213 -88460.5235 -53258.9586 307.8700 -12485.7129 -164.2990 456332.1333 32.4330 30.9562 SMD 3531500 -10.0909 -5.20316 -30.3727 0 -0 151.358 PRESSURE: 3531500 -11941.5 -263.012 225.422 -263.012 -12509.5 109.447 241.272 101.525 -13303.6 GPRESSURE: 3531500 627.031 -60.1194 134.498 -13.3729 -52.3326 99.7081 242.135 194.094 -776.724 PRESSAVG: 3531500 824.416 -101.472 103.868 -101.472 167.225 21.5037 118.7 3.76039 -1024.9 GPRESSAVG: 3531500 828.177 -111.375 110.013 -101.91 165.273 17.1124 115.742 9.69289 -1028.32 ENERGY: 3531500 6424.1983 12260.8298 4995.8011 234.1499 -113502.5292 1001.2437 2.2778 0.0000 35279.4794 -53304.5490 309.0969 -88584.0284 -53115.9165 308.2362 -12584.8483 -67.3418 456365.2212 -11.0849 -11.6239 SMD 3531600 -10.2709 -5.12563 -30.4482 0 -0 177.242 PRESSURE: 3531600 -11546.8 -125.362 237.671 -125.362 -12754.2 -42.8191 253.143 -41.5212 -13487.7 GPRESSURE: 3531600 682.374 10.7082 226.011 -16.7859 -173.494 -6.08921 344.935 12.2598 -1214.1 PRESSAVG: 3531600 764.31 -114.015 -18.7229 -114.015 251.321 61.3835 -3.78312 57.4072 -1023.83 GPRESSAVG: 3531600 762.784 -109.501 -9.55088 -114.301 251.322 62.7585 -5.32437 62.0698 -1021.77 ENERGY: 3531600 6415.8910 12256.1252 5013.7691 253.4042 -113556.9149 1325.5258 1.5700 0.0000 35025.7184 -53264.9110 306.8736 -88290.6294 -53077.4865 308.6202 -12596.2315 -235.0722 457467.9099 -2.7334 -2.5538 SMD 3531700 -10.5263 -5.08039 -30.4658 0 -0 183.004 PRESSURE: 3531700 -11509.1 -256.719 -285.964 -256.719 -12206.3 104.777 -279.014 103.662 -13081 GPRESSURE: 3531700 522.166 -184.496 -159.259 -156.382 -117.329 55.6276 -12.7391 8.36903 -1173.5 PRESSAVG: 3531700 736.644 -9.0242 59.4112 -9.0242 287.566 55.1694 72.5743 56.4009 -986.641 GPRESSAVG: 3531700 735.099 -13.7438 53.4327 -7.45837 276.277 70.1552 65.5096 32.1763 -988.564 ENERGY: 3531700 6390.3151 12260.7992 4990.0530 257.2439 -113516.4730 1155.6278 0.9350 0.0000 35263.7603 -53197.7386 308.9591 -88461.4989 -53004.3703 308.9044 -12265.4627 -256.2199 456505.5607 12.5232 7.6044 SMD 3531800 -10.6378 -4.97193 -30.1478 0 -0 72.1977 PRESSURE: 3531800 -11537 140.502 -140.487 140.502 -11219.1 -141.914 -132.427 -155.718 -12623 GPRESSURE: 3531800 810.824 114.755 -6.88396 200.873 541.583 -212.304 -140.152 12.2566 -499.84 PRESSAVG: 3531800 705.209 -7.13136 -3.25778 -7.13136 314.173 -0.821224 0.991849 -6.93139 -1039.29 GPRESSAVG: 3531800 712.487 -8.79458 4.68885 -9.1519 321.001 -7.46085 1.51637 7.67606 -1042.06 ENERGY: 3531800 6416.7234 12260.8464 4948.4791 232.6534 -113740.2688 1230.6685 1.7348 0.0000 35443.9464 -53205.2167 310.5378 -88649.1631 -53016.7516 309.2869 -11793.0316 284.1887 455959.3526 -6.6352 -2.8556 SMD 3531900 -10.8474 -4.72332 -30.2474 0 -0 106.434 PRESSURE: 3531900 -11876.6 285.205 16.2108 285.205 -11817.1 -607.69 25.6256 -621.824 -12811.9 GPRESSURE: 3531900 498.701 109.207 -186.825 38.6756 336.875 -226.447 -95.5231 -315.217 -972.417 PRESSAVG: 3531900 585.251 -28.8232 176.871 -28.8232 357.031 37.8152 186.172 25.4327 -975.249 GPRESSAVG: 3531900 587.81 -34.3437 166.2 -30.208 364.678 29.8914 188.961 20.625 -973.686 ENERGY: 3531900 6441.9582 12302.7717 4973.8240 245.8384 -113504.6500 1102.9168 1.8205 0.0000 35378.6901 -53056.8302 309.9661 -88435.5203 -52865.6447 310.5540 -12168.5308 -45.6135 456222.7025 -10.9893 -7.0662 SMD 3532000 -10.626 -4.82384 -29.8892 0 0 -18.335 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3532000 -12003.7 216.905 -306.202 216.905 -11991.1 -56.0471 -296.88 -81.0264 -12954.6 GPRESSURE: 3532000 611.795 84.3019 -300.433 -22.1344 303.452 20.2058 -60.1842 -59.6477 -990.769 PRESSAVG: 3532000 589.882 -25.2837 21.0505 -25.2837 365.914 -67.7541 30.0846 -84.5875 -997.845 GPRESSAVG: 3532000 586.252 -23.5136 25.6861 -15.6232 364.426 -60.341 37.8621 -81.889 -999.639 TIMING: 3532000 CPU: 52167.3, 0.0231925/step Wall: 52167.3, 0.0231925/step, 24.0107 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3532000 6426.0367 12119.2438 5009.1760 264.3591 -113344.3643 1018.4430 2.2072 0.0000 35297.0868 -53207.8117 309.2511 -88504.8986 -53022.2463 309.4494 -12316.4805 -25.1743 455629.2333 -14.0163 -16.3205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3532000 WRITING COORDINATES TO DCD FILE AT STEP 3532000 WRITING COORDINATES TO RESTART FILE AT STEP 3532000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3532000 FINISHED WRITING RESTART VELOCITIES SMD 3532100 -10.4736 -4.93185 -30.0991 0 -0 54.2383 PRESSURE: 3532100 -12031.3 163.883 530.208 163.883 -11700.7 -328.255 536.176 -346.462 -13371.1 GPRESSURE: 3532100 273.704 -62.3416 370.191 -177.226 403.898 -115.84 446.286 -192.729 -1161.43 PRESSAVG: 3532100 665.957 -89.0965 12.8951 -89.0965 338.666 -151.034 19.984 -172.203 -946.288 GPRESSAVG: 3532100 668.722 -76.9726 14.6709 -95.7941 329.581 -149.276 12.5644 -164.836 -946.37 ENERGY: 3532100 6499.6106 12223.3934 4971.2936 245.6671 -113362.7326 1079.7831 1.8380 0.0000 35150.2116 -53190.9351 307.9643 -88341.1468 -52999.9828 309.0576 -12367.6988 -161.2743 456037.0384 19.4451 17.3113 SMD 3532200 -10.1886 -5.31357 -30.5125 0 -0 197.51 PRESSURE: 3532200 -11314.7 -2.90482 158.425 -2.90482 -12016.7 -283.462 166.675 -299.044 -13106.6 GPRESSURE: 3532200 887.595 12.7066 160.417 -86.3449 337.661 -227.444 82.9251 -326.842 -818.643 PRESSAVG: 3532200 577.359 -92.1281 136.109 -92.1281 294.596 -92.4709 142.506 -108.611 -937.481 GPRESSAVG: 3532200 573.78 -88.655 143.938 -94.2219 297.667 -95.8916 132.985 -109.134 -928.58 ENERGY: 3532200 6411.4196 12146.0728 4931.9566 254.2297 -113412.3359 1223.1425 2.3587 0.0000 35242.1679 -53200.9883 308.7700 -88443.1562 -53011.8826 308.8741 -12146.0005 135.5377 455242.5327 -21.8420 -19.0440 SMD 3532300 -10.0482 -5.21092 -30.6024 0 -0 228.376 PRESSURE: 3532300 -12025.1 -256.957 -175.334 -256.957 -11880.3 -516.463 -165.897 -535.472 -13471.5 GPRESSURE: 3532300 449.008 -60.2372 -36.5978 -172.481 90.8763 -256.634 25.3944 -205.219 -1405.35 PRESSAVG: 3532300 647.394 -182.13 74.2539 -182.13 225.257 -207.984 81.2239 -222.037 -998.065 GPRESSAVG: 3532300 643.575 -190.345 66.9889 -177.52 230.703 -204.384 85.4693 -224.434 -1002.89 ENERGY: 3532300 6514.0825 12269.6388 5007.9224 249.0282 -113493.6434 1045.7106 2.1753 0.0000 35203.2773 -53201.8084 308.4292 -88405.0857 -53010.4709 308.3075 -12458.9517 -288.4870 456350.6919 -41.8048 -42.8704 SMD 3532400 -10.6153 -4.81957 -30.1364 0 -0 66.1534 PRESSURE: 3532400 -11264.2 -344.469 -166.304 -344.469 -11779.1 -332.091 -151.221 -344.551 -13026.9 GPRESSURE: 3532400 926.791 -95.1112 -239.686 -308.233 183.04 -36.6068 -186.899 -323.754 -1042.74 PRESSAVG: 3532400 617.158 -112.355 118.038 -112.355 495.07 -147.636 132.098 -164.582 -1049.08 GPRESSAVG: 3532400 617.496 -112.586 115.929 -119.224 490.122 -154.489 142.137 -168.202 -1053.08 ENERGY: 3532400 6437.3936 12310.8729 4927.4932 236.9977 -113748.0756 1342.9018 2.6073 0.0000 35264.8401 -53224.9691 308.9686 -88489.8092 -53038.5645 309.4164 -12023.3923 22.3647 455187.3154 21.0502 18.1784 SMD 3532500 -10.8604 -4.60882 -29.9509 0 -0 1.36107 PRESSURE: 3532500 -11727.7 -360.805 149.649 -360.805 -12201.5 -47.7722 164.479 -65.8289 -13162.3 GPRESSURE: 3532500 421.773 -137.926 66.3206 -90.841 -194.677 -31.2914 -69.173 149.668 -1098.37 PRESSAVG: 3532500 697.141 -177.252 38.3244 -177.252 386.68 -109.764 51.1007 -126.015 -1200.92 GPRESSAVG: 3532500 704.968 -161.109 33.843 -169.003 384.959 -108.668 48.2092 -125.487 -1195.09 ENERGY: 3532500 6533.4419 12193.3736 4941.8470 252.3908 -113549.0128 1059.7984 1.9937 0.0000 35304.4958 -53261.6717 309.3160 -88566.1675 -53083.4349 309.2900 -12363.8421 -290.4257 455923.7789 -39.0333 -35.0549 SMD 3532600 -10.673 -4.75698 -30.0751 0 -0 44.1593 PRESSURE: 3532600 -11685.3 -358.368 203.243 -358.368 -12026 -21.7552 206.176 -43.0274 -13309.2 GPRESSURE: 3532600 768.187 -396.316 39.719 -95.208 378.758 140.156 50.5838 130.652 -1132.14 PRESSAVG: 3532600 733.305 -199.31 69.5247 -199.31 296.416 -40.5616 79.9563 -62.3562 -919.164 GPRESSAVG: 3532600 727.605 -204.032 75.4695 -208.41 304.466 -46.9012 76.8124 -66.6094 -917.395 ENERGY: 3532600 6470.2628 12163.0175 4950.0243 231.7588 -113695.4644 1305.3033 2.2090 0.0000 35256.1015 -53316.7872 308.8920 -88572.8888 -53127.2518 308.7846 -12340.1389 4.9347 455574.9775 36.8522 38.2254 SMD 3532700 -10.5278 -4.9234 -30.3798 0 -0 149.666 PRESSURE: 3532700 -12123.5 -396.079 235.123 -396.079 -12494 -420.704 242.328 -439.717 -13209.7 GPRESSURE: 3532700 63.8954 -290.254 95.6998 -101.102 -211.317 -165.62 105.679 -148.933 -1258.4 PRESSAVG: 3532700 636.746 21.7017 164.287 21.7017 352.676 -202.012 170.83 -218.136 -990.543 GPRESSAVG: 3532700 639.994 19.8267 159.88 27.4229 349.956 -207.15 177.493 -200.167 -998.776 ENERGY: 3532700 6462.5549 12296.4186 4995.4836 220.8596 -113444.9910 1000.7525 3.5227 0.0000 35155.3582 -53310.0411 308.0094 -88465.3992 -53119.9723 308.3293 -12609.0540 -468.6066 457057.5746 -0.3736 -2.9417 SMD 3532800 -10.255 -4.90293 -30.3717 0 -0 146.51 PRESSURE: 3532800 -11406.3 106.333 421.059 106.333 -11359 -65.2056 427.505 -84.2267 -12354.1 GPRESSURE: 3532800 796.336 29.4736 160.287 122.666 915.04 147.493 298.897 -18.2611 -419.811 PRESSAVG: 3532800 708.383 54.6892 45.5369 54.6892 314.71 -149.054 53.9714 -170.165 -1102.65 GPRESSAVG: 3532800 705.197 50.1523 40.0772 54.7077 306.165 -134.08 58.3352 -182.701 -1100.63 ENERGY: 3532800 6360.8518 12234.9866 4979.9506 260.0834 -113864.7846 1442.4582 2.8426 0.0000 35280.4478 -53303.1635 309.1053 -88583.6113 -53109.1069 308.8298 -11706.4735 430.5218 455446.9294 -26.5199 -29.7571 SMD 3532900 -9.99085 -5.03409 -30.5112 0 -0 194.609 PRESSURE: 3532900 -11842.2 211.158 -50.4534 211.158 -11851.5 -190.039 -41.4571 -210.41 -13844.4 GPRESSURE: 3532900 468.563 -22.1466 -66.3649 48.4212 326.955 -93.8657 -103.825 -358.265 -1625.75 PRESSAVG: 3532900 595.415 13.7989 99.6274 13.7989 480.361 -120.575 108.488 -137.919 -1040 GPRESSAVG: 3532900 593.156 6.24396 105.063 13.0059 484.222 -130.915 106.45 -142.024 -1039.33 ENERGY: 3532900 6466.1974 12244.6592 4982.6543 248.1746 -113477.3399 1178.5044 3.7981 0.0000 35010.2712 -53343.0806 306.7382 -88353.3518 -53158.6110 308.6473 -12512.6978 -276.7431 455888.5772 11.9253 12.6829 SMD 3533000 -10.0078 -5.01363 -30.2329 0 -0 97.597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3533000 -11487 296.001 130.024 296.001 -11772.7 -4.11705 133.376 -15.5029 -12340.9 GPRESSURE: 3533000 1021.41 82.8179 107.909 160.415 447.536 107.469 -81.6833 -54.9823 -518.477 PRESSAVG: 3533000 795.481 17.3512 104.737 17.3512 352.792 -78.7081 109.41 -94.078 -1024.15 GPRESSAVG: 3533000 800.717 19.4997 107.513 13.092 359.628 -75.1586 106.748 -90.3072 -1021.85 TIMING: 3533000 CPU: 52190.3, 0.0230278/step Wall: 52190.3, 0.0230278/step, 23.8338 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3533000 6356.9983 12209.6883 4985.8409 260.9391 -113622.7622 1289.4699 2.8988 0.0000 35167.5826 -53349.3443 308.1165 -88516.9269 -53169.9586 308.8499 -11866.8940 316.8222 455483.1381 41.3749 46.1664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3533000 WRITING COORDINATES TO DCD FILE AT STEP 3533000 WRITING COORDINATES TO RESTART FILE AT STEP 3533000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3533000 FINISHED WRITING RESTART VELOCITIES SMD 3533100 -10.4527 -4.82759 -30.3165 0 -0 126.269 PRESSURE: 3533100 -11856.8 469.783 -32.2433 469.783 -12568.5 118.581 -30.7333 98.6415 -13650.2 GPRESSURE: 3533100 599.747 298.593 -37.2765 231.012 -134.27 90.7356 -32.8094 7.08861 -1634.27 PRESSAVG: 3533100 829.312 90.6836 25.148 90.6836 273.273 -128.8 27.8685 -146.472 -1160.52 GPRESSAVG: 3533100 823.557 97.111 15.5727 93.8725 267.737 -119.717 35.3889 -149.685 -1159.69 ENERGY: 3533100 6513.8480 12228.5498 4989.6877 239.5939 -113516.7234 1231.6061 3.6363 0.0000 35026.5366 -53283.2650 306.8807 -88309.8016 -53109.6665 308.5049 -12691.8450 -389.5982 455362.7249 -19.3102 -22.7994 SMD 3533200 -10.7324 -5.23989 -29.8868 0 0 -23.3285 PRESSURE: 3533200 -11561.2 398.388 615.794 398.388 -11855.6 -140.335 619.223 -157.925 -12483 GPRESSURE: 3533200 856.356 26.0892 266.392 166.254 679.514 -270.204 130.257 -237.131 -426.437 PRESSAVG: 3533200 763.343 34.2203 128.41 34.2203 272.641 -155.277 131.607 -171.744 -1002.78 GPRESSAVG: 3533200 763.128 26.6773 146.007 30.857 271.49 -155.389 113.307 -174.806 -997.812 ENERGY: 3533200 6484.8757 12187.1537 4979.7383 245.6097 -113669.3643 1386.5675 1.7419 0.0000 35022.1540 -53361.5235 306.8423 -88383.6775 -53176.0699 308.4120 -11966.5901 369.8110 455548.5554 11.0695 12.2684 SMD 3533300 -11.0605 -5.0277 -30.3655 0 -0 142.593 PRESSURE: 3533300 -11323.1 1.53613 278.299 1.53613 -11616.8 5.1341 283.007 -10.1105 -13218.7 GPRESSURE: 3533300 891.291 151.107 108.263 181.636 553.028 -62.1226 80.0244 204.868 -1139.5 PRESSAVG: 3533300 696.001 26.9976 49.8711 26.9976 353.986 -79.9738 50.5222 -96.6394 -1087.67 GPRESSAVG: 3533300 701.736 28.5324 40.9751 30.6978 353.689 -77.9256 55.6539 -94.5285 -1095.54 ENERGY: 3533300 6449.1076 12193.7166 4958.5728 252.2507 -113619.1663 1175.0723 3.1058 0.0000 35206.4663 -53380.8743 308.4572 -88587.3406 -53193.2998 308.5958 -12052.8509 101.6051 455523.4057 -12.5601 -13.3726 SMD 3533400 -10.5502 -5.1967 -29.9885 0 -0 11.2772 PRESSURE: 3533400 -12241.8 -6.13026 111.707 -6.13026 -12040.4 -376.505 121.651 -399.456 -13859 GPRESSURE: 3533400 96.3844 195.452 347.53 47.4128 135.97 -143.21 -20.7833 -5.64408 -1719.81 PRESSAVG: 3533400 790.983 15.7899 172.298 15.7899 433.53 -45.0615 178.079 -63.4569 -1212.92 GPRESSAVG: 3533400 787.955 20.1237 173.277 22.1439 438.413 -57.9954 181.39 -57.4838 -1217.69 ENERGY: 3533400 6484.8156 12197.3554 4983.3413 236.0051 -113509.7576 1234.2501 2.5805 0.0000 34978.2390 -53393.1706 306.4576 -88371.4097 -53207.1539 308.2956 -12713.7203 -495.8177 457012.9361 3.8639 2.8926 SMD 3533500 -10.6728 -4.91506 -30.4962 0 -0 187.305 PRESSURE: 3533500 -11379.8 -49.7908 327.748 -49.7908 -11488.3 -83.8321 347.104 -98.3425 -13229 GPRESSURE: 3533500 825.482 -121.895 426.067 -127.991 658.528 -27.0229 202.606 -54.8563 -961.98 PRESSAVG: 3533500 738.212 57.3617 201.685 57.3617 335.602 -168.537 216.093 -186.141 -1134.59 GPRESSAVG: 3533500 749.604 49.4811 208.159 52.4855 326.785 -160.997 210.549 -179.348 -1133.98 ENERGY: 3533500 6429.5705 12091.6971 4972.6583 261.1900 -113768.0667 1374.5523 2.9144 0.0000 35253.8085 -53381.6756 308.8719 -88635.4841 -53192.4332 307.4630 -12032.3683 174.0099 456220.8393 -20.2593 -19.1962 SMD 3533600 -10.5042 -4.65027 -30.3857 0 -0 148.592 PRESSURE: 3533600 -11367.1 -185.638 -27.3297 -185.638 -12602 -104.365 -8.5989 -113.283 -13632.1 GPRESSURE: 3533600 920.669 -112.951 50.1076 -240.511 -180.14 107.821 34.0867 -31.4299 -1628.5 PRESSAVG: 3533600 850.208 18.8412 210.018 18.8412 396.143 -107.313 229.245 -120.429 -1291.49 GPRESSAVG: 3533600 842.082 19.6692 208.437 15.2094 412.446 -93.1712 229.618 -135.745 -1291.84 ENERGY: 3533600 6528.1953 12118.5428 4909.3770 233.4224 -113533.3516 1197.1111 2.6552 0.0000 35158.9448 -53385.1029 308.0408 -88544.0477 -53204.0655 308.3706 -12533.7601 -295.9906 456511.3394 -15.0464 -12.4360 SMD 3533700 -10.5366 -4.85965 -30.0598 0 -0 35.0322 PRESSURE: 3533700 -12077.4 123.147 305.826 123.147 -12335.6 -339.056 329.387 -351.746 -13899.3 GPRESSURE: 3533700 414.132 54.2677 35.9129 31.7124 -5.35272 -180.216 188.04 13.0004 -1661.38 PRESSAVG: 3533700 840.368 -62.9948 159.4 -62.9948 292.335 -70.5257 179.765 -81.6492 -1161.81 GPRESSAVG: 3533700 844.721 -52.3029 153.92 -60.5674 292.019 -87.2629 175.323 -73.914 -1154.82 ENERGY: 3533700 6379.3065 12164.3606 4988.6304 248.4648 -113328.1281 989.6212 3.5816 0.0000 35123.0491 -53431.1139 307.7263 -88554.1630 -53234.6959 307.8898 -12770.7515 -417.5353 456660.4640 -9.7007 -6.0255 SMD 3533800 -10.8243 -4.91513 -30.279 0 -0 110.826 PRESSURE: 3533800 -11839.3 -13.6238 113.34 -13.6238 -12081.3 -760.874 131.132 -769.339 -13123.7 GPRESSURE: 3533800 846.589 -27.2025 67.6529 102.473 254.306 -397.565 -7.49871 -309.177 -757.723 PRESSAVG: 3533800 806.47 -11.988 90.7968 -11.988 261.019 -100.307 111.115 -110.552 -1117.96 GPRESSAVG: 3533800 799.628 -4.68278 92.7356 -14.0429 248.808 -101.9 113.078 -114.577 -1124.42 ENERGY: 3533800 6447.1472 12233.7312 5011.2563 249.0321 -113717.7125 1323.0633 3.2899 0.0000 34961.4297 -53488.7628 306.3103 -88450.1925 -53308.4923 308.6034 -12348.0821 114.3907 456875.6656 -16.8231 -25.3285 SMD 3533900 -10.299 -4.91574 -30.0783 0 -0 40.7594 PRESSURE: 3533900 -12756.9 236.937 416.239 236.937 -12688.5 -690.875 439.956 -704.085 -13837.3 GPRESSURE: 3533900 -215.869 200.464 233.538 289.946 -98.0586 -475.699 412.923 -485.233 -1428.42 PRESSAVG: 3533900 732.651 -46.3385 177.886 -46.3385 284.455 -232.156 194.428 -244.318 -1097.05 GPRESSAVG: 3533900 734.293 -46.8002 174.011 -46.2137 284.785 -231.925 200.756 -243.63 -1101.36 ENERGY: 3533900 6579.6158 12085.3300 4972.7125 239.9929 -113506.2131 1157.7028 4.2685 0.0000 35064.2596 -53402.3310 307.2112 -88466.5906 -53213.6136 308.1459 -13094.2600 -580.7811 457275.1312 -26.6493 -27.4284 SMD 3534000 -10.5436 -4.87572 -30.4367 0 -0 164.904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3534000 -11207.4 -128.647 262.003 -128.647 -12137.8 -331.126 281.15 -339.377 -13381.4 GPRESSURE: 3534000 988.453 -72.9903 240.326 -43.8438 -45.6227 -268.013 341.047 9.60301 -1362.81 PRESSAVG: 3534000 734.198 15.3688 170.814 15.3688 392.154 -166.795 192.912 -176.255 -1091.05 GPRESSAVG: 3534000 720.175 17.1996 172.412 10.8308 393.655 -161.167 195.509 -174.82 -1084.56 TIMING: 3534000 CPU: 52213.3, 0.0230022/step Wall: 52213.3, 0.0230022/step, 23.8009 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3534000 6393.6208 12135.2338 5029.1292 251.9031 -113699.5305 1353.1231 3.5119 0.0000 35196.6743 -53336.3342 308.3714 -88533.0085 -53149.1339 307.9871 -12242.2420 -139.9919 456400.4332 11.7670 9.7558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3534000 WRITING COORDINATES TO DCD FILE AT STEP 3534000 WRITING COORDINATES TO RESTART FILE AT STEP 3534000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3534000 FINISHED WRITING RESTART VELOCITIES SMD 3534100 -10.5534 -4.44628 -30.0206 0 -0 20.0057 PRESSURE: 3534100 -10805.6 -169.651 192.377 -169.651 -11612 -294.161 215.146 -309.201 -13615.1 GPRESSURE: 3534100 877.295 85.0126 119.532 41.5448 490.626 -261.119 204.79 -190.734 -1690.39 PRESSAVG: 3534100 822.84 -41.8955 115.97 -41.8955 346.911 -217.218 136.968 -227.439 -1122.72 GPRESSAVG: 3534100 828.155 -44.9776 117.097 -30.715 348.395 -222.689 129.986 -229.736 -1121.49 ENERGY: 3534100 6391.3934 12124.6064 5029.2180 247.9145 -113610.6630 1361.5858 3.8653 0.0000 35238.6535 -53213.4262 308.7392 -88452.0797 -53024.5847 309.0998 -12010.9107 -107.4908 456689.8570 15.6773 18.3529 SMD 3534200 -10.7921 -4.94224 -29.6779 0 0 -99.3829 PRESSURE: 3534200 -10619 -569.869 256.971 -569.869 -11579.9 -605.247 279.892 -623.193 -12514.7 GPRESSURE: 3534200 1128.92 -209.205 101.698 -232.636 559.745 -257.307 265.456 -419.928 -665.595 PRESSAVG: 3534200 759.544 -23.6469 237.868 -23.6469 277.341 -261.471 262.181 -279.189 -1131.41 GPRESSAVG: 3534200 771.557 -18.0817 235.926 -17.4799 278.906 -261.416 251.166 -270.897 -1133.41 ENERGY: 3534200 6382.3958 12273.5939 5004.2460 251.6274 -113708.1907 1454.9942 3.9096 0.0000 35248.2606 -53089.1633 308.8233 -88337.4239 -52904.3434 309.0635 -11571.1842 341.0241 456823.1008 -31.5086 -27.6490 SMD 3534300 -10.6941 -4.9507 -29.8178 0 0 -51.1502 PRESSURE: 3534300 -11053.6 -96.8493 184.602 -96.8493 -11936.7 -25.6971 209.191 -44.6135 -13396.7 GPRESSURE: 3534300 864.621 117.261 154.796 -14.6604 145.894 -3.11765 280.145 -75.8938 -1132.85 PRESSAVG: 3534300 793.263 40.7687 88.6722 40.7687 412.547 -98.8993 112.441 -116.971 -1217.75 GPRESSAVG: 3534300 793.329 26.9372 97.9077 33.1437 417.502 -95.8067 117.909 -122.346 -1214.38 ENERGY: 3534300 6436.6889 12100.9936 4986.4404 248.3673 -113749.4087 1590.3844 4.1103 0.0000 35272.8995 -53109.5243 309.0392 -88382.4238 -52922.3104 309.5766 -12128.9996 -40.7773 457659.9502 -3.9785 -1.1836 SMD 3534400 -10.3851 -4.88986 -29.8464 0 0 -41.5531 PRESSURE: 3534400 -11265.5 2.21283 50.9582 2.21283 -12347.6 -3.81445 69.2133 -20.0943 -13313.6 GPRESSURE: 3534400 862.621 199.926 -96.1157 346.174 79.4705 105.598 -43.8781 -20.5693 -1347.02 PRESSAVG: 3534400 796.231 44.6483 -12.811 44.6483 363.404 -261.246 10.6406 -275.405 -1176.17 GPRESSAVG: 3534400 792.912 53.9974 -16.171 47.6247 353.164 -267.24 12.0484 -278.37 -1167.73 ENERGY: 3534400 6424.6986 12192.9522 4957.3014 253.4016 -113370.9862 1312.7524 2.1502 0.0000 35150.0300 -53077.6998 307.9627 -88227.7298 -52892.2223 309.2083 -12308.8909 -134.9757 458019.6513 -5.5111 -7.2192 SMD 3534500 -10.6145 -4.82474 -29.8757 0 0 -31.7309 PRESSURE: 3534500 -11388 -19.5044 346.068 -19.5044 -11991.3 -227.268 366.272 -249.423 -12907.1 GPRESSURE: 3534500 1217.28 -81.6496 252.746 67.6925 712.332 -100.595 188.902 -95.4187 -739.893 PRESSAVG: 3534500 597.818 36.179 135.379 36.179 277.023 -163.703 156.503 -181.359 -837.953 GPRESSAVG: 3534500 600.723 30.4804 124.488 36.1204 288.16 -168.183 167.94 -171.785 -849.484 ENERGY: 3534500 6499.0792 12256.0365 4969.8490 236.8608 -113826.8191 1581.3132 2.8265 0.0000 35194.4738 -53086.3801 308.3521 -88280.8540 -52896.7797 309.2298 -12095.4623 396.5724 456365.5742 12.2959 13.1331 SMD 3534600 -10.6723 -4.71051 -29.7637 0 0 -70.9814 PRESSURE: 3534600 -11848.5 262.035 666.394 262.035 -11772 -291.319 687.757 -306.112 -13465 GPRESSURE: 3534600 504.38 193.037 397.22 174.722 370.283 -240.91 375.284 -236.414 -1423.14 PRESSAVG: 3534600 750.515 -23.5019 114.541 -23.5019 346.094 -178.809 134.993 -195.355 -1137.77 GPRESSAVG: 3534600 740.14 -28.9452 121.171 -27.6306 336.146 -162.015 121.365 -204.446 -1135.63 ENERGY: 3534600 6498.2282 12265.9656 5012.5539 243.5081 -113645.3041 1283.6654 2.4903 0.0000 35243.3616 -53095.5309 308.7804 -88338.8925 -52912.3784 309.6012 -12361.8507 -182.8246 456253.5497 -13.7189 -19.7821 SMD 3534700 -10.5424 -4.75691 -29.8544 0 0 -39.802 PRESSURE: 3534700 -11741.6 -372.23 345.51 -372.23 -11654.9 -484.422 366.325 -488.311 -13427.9 GPRESSURE: 3534700 798.508 -257.816 88.3315 -267.507 326.572 -278.162 125.472 -291.417 -1221.81 PRESSAVG: 3534700 702.252 -69.5804 86.8658 -69.5804 461.226 -193.376 106.829 -203.309 -1046.81 GPRESSAVG: 3534700 707.98 -64.7733 89.227 -74.2229 455.183 -202.42 116.486 -200.088 -1042.22 ENERGY: 3534700 6519.8703 12152.0561 4994.6549 269.6112 -113792.7616 1524.5760 2.8450 0.0000 35297.6511 -53031.4970 309.2561 -88329.1481 -52841.6644 309.6795 -12274.8347 -32.2446 455634.1964 38.8909 40.3152 SMD 3534800 -10.688 -4.72296 -29.8011 0 0 -58.6639 PRESSURE: 3534800 -11134.6 16.4703 429.449 16.4703 -11845.8 -49.6725 456.142 -62.3387 -13091.2 GPRESSURE: 3534800 1071.4 268.874 411.656 170.405 510.669 -229.935 138.568 -98.466 -831.337 PRESSAVG: 3534800 697.422 16.7857 179.823 16.7857 451.434 -140.036 205.712 -148.381 -1090.17 GPRESSAVG: 3534800 703.977 22.8689 179.856 21.8179 451.627 -135.476 207.895 -146.664 -1097.19 ENERGY: 3534800 6458.3591 12251.4537 4999.9400 255.5980 -113571.0331 1230.4712 4.3984 0.0000 35352.1673 -53018.6454 309.7337 -88370.8127 -52832.6662 310.0384 -12023.8549 250.2433 456230.7369 19.5614 19.4709 SMD 3534900 -10.617 -4.84513 -29.7739 0 0 -68.4697 PRESSURE: 3534900 -11493.7 -107.755 408.464 -107.755 -11391.5 110.551 436.285 103.467 -13246.3 GPRESSURE: 3534900 755.626 9.27513 254.257 -115.425 710.203 32.3275 348.435 -115.023 -1119.74 PRESSAVG: 3534900 692.792 -33.6366 230.412 -33.6366 346.907 -67.3782 256.322 -76.6032 -1082.59 GPRESSAVG: 3534900 689.664 -45.5335 227.405 -35.9257 356.822 -69.0158 248.322 -82.6857 -1083.05 ENERGY: 3534900 6487.0804 12290.4741 4999.0279 236.2622 -113853.1666 1514.1640 3.4124 0.0000 35305.2717 -53017.4740 309.3228 -88322.7456 -52827.0221 309.4330 -12043.8495 115.3615 456709.2799 -14.2975 -12.1876 SMD 3535000 -10.494 -4.68945 -30.1626 0 -0 66.2084 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3535000 -11582.4 -106.291 409.852 -106.291 -11913.1 -199.445 420.504 -213.338 -13281.9 GPRESSURE: 3535000 514.676 -59.0774 223.88 -127.954 244.787 -333.36 25.644 -235.52 -1176.33 PRESSAVG: 3535000 813.19 -58.6095 127.729 -58.6095 418.617 -142.883 147.104 -154 -1147.64 GPRESSAVG: 3535000 811.06 -67.1234 130.711 -47.6623 422.6 -145.514 142.472 -147.622 -1150.86 TIMING: 3535000 CPU: 52236.4, 0.0230799/step Wall: 52236.4, 0.0230799/step, 23.8749 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3535000 6459.7389 12269.5469 5020.1330 251.8252 -113341.2166 1119.4577 1.6658 0.0000 35182.0112 -53036.8379 308.2429 -88218.8491 -52854.8081 309.5659 -12259.1211 -138.9559 456590.7552 28.0572 27.5986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3535000 WRITING COORDINATES TO DCD FILE AT STEP 3535000 WRITING COORDINATES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART VELOCITIES SMD 3535100 -10.4681 -4.84727 -30.0745 0 -0 35.2544 PRESSURE: 3535100 -12223.5 65.0712 9.18466 65.0712 -12050.8 -107.72 20.5146 -121.863 -14045.8 GPRESSURE: 3535100 290.423 -128.604 106.564 88.8003 145.098 33.5594 -57.6988 -58.3994 -1845.62 PRESSAVG: 3535100 682.464 -121.266 223.223 -121.266 441.43 -85.3099 232.118 -99.5979 -1165.79 GPRESSAVG: 3535100 690.429 -111.036 223.43 -139.786 437.019 -86.9669 235.506 -95.6982 -1162.66 ENERGY: 3535100 6426.2142 12370.0085 4959.2714 261.1298 -113447.1865 1124.9390 1.7703 0.0000 35239.2079 -53064.6455 308.7440 -88303.8534 -52871.8244 309.6463 -12773.3661 -470.0334 455766.5629 -13.9642 -11.7370 SMD 3535200 -10.6614 -4.57888 -30.1289 0 -0 53.7989 PRESSURE: 3535200 -11409.3 147.644 -237.318 147.644 -11855.3 66.0059 -222.348 44.7672 -12949.1 GPRESSURE: 3535200 1069.85 -95.3788 -175.39 49.5606 611.395 211.758 -151.351 -143.466 -752.27 PRESSAVG: 3535200 648.942 -52.3669 81.2317 -52.3669 467.642 -218.387 92.5818 -237.265 -1120.95 GPRESSAVG: 3535200 645.81 -51.5634 82.3604 -35.2951 458.874 -222.384 95.9224 -243.491 -1107.4 ENERGY: 3535200 6514.2860 12293.1046 4985.2313 271.5341 -113557.4555 1402.7353 2.2799 0.0000 34967.4483 -53120.8360 306.3630 -88088.2843 -52939.5622 308.9551 -12071.2214 309.6575 455752.8510 -1.4552 -0.9070 LDB: ============= START OF LOAD BALANCING ============== 52248.7 LDB: ============== END OF LOAD BALANCING =============== 52248.7 SMD 3535300 -10.5717 -5.16809 -30.1979 0 -0 77.4172 PRESSURE: 3535300 -12023.7 381.796 -300.322 381.796 -12396.3 -107.158 -284.65 -120.276 -13187.9 GPRESSURE: 3535300 623.621 17.2068 -154.746 161.9 56.6365 33.8943 -239.686 -123.842 -903.762 PRESSAVG: 3535300 658.243 -64.0936 13.147 -64.0936 384.174 -89.6536 29.0301 -106.325 -1044.6 GPRESSAVG: 3535300 657.147 -69.7209 11.9064 -67.4414 394.17 -75.7673 25.3861 -112.883 -1052.33 ENERGY: 3535300 6545.5081 12238.6534 4974.8950 252.7829 -114063.3399 1608.5443 2.2296 0.0000 35283.9876 -53156.7389 309.1364 -88440.7265 -52968.0110 309.3417 -12535.9693 -74.5014 455495.9643 -0.7283 -0.3384 LDB: ============= START OF LOAD BALANCING ============== 52251 LDB: TIME 52251 LOAD: AVG 1.51106 MAX 1.57267 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22617 LDB: TIME 52251 LOAD: AVG 1.51106 MAX 1.57267 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22617 LDB: ============== END OF LOAD BALANCING =============== 52251 SMD 3535400 -10.2043 -5.22189 -30.19 0 -0 74.3325 PRESSURE: 3535400 -12067 -174.464 220.946 -174.464 -11347.5 -19.4631 231.823 -19.3883 -12739.7 GPRESSURE: 3535400 485.033 -46.0751 -10.4235 -113.351 708.761 216.453 165.834 169.331 -791.522 PRESSAVG: 3535400 513.642 -118.721 125.506 -118.721 495.452 50.1237 139.761 46.4031 -1013.43 GPRESSAVG: 3535400 507.724 -116.358 124.889 -118.483 495.398 41.7031 130.505 49.0882 -1016.69 ENERGY: 3535400 6367.2265 12351.1545 4945.4972 248.6236 -113581.5541 1353.3424 2.3490 0.0000 35179.2091 -53134.1519 308.2184 -88313.3610 -52952.5758 310.4082 -12051.3862 134.0905 456518.6264 -1.4460 -4.5233 SMD 3535500 -10.4729 -5.22986 -30.141 0 -0 56.9799 PRESSURE: 3535500 -11957.7 21.9681 257.462 21.9681 -11275.3 -378.526 271.227 -380.323 -13353.5 GPRESSURE: 3535500 541.484 -54.2384 53.104 -59.2759 702.66 -233.809 126.251 -219.972 -1294.21 PRESSAVG: 3535500 656.39 -127.188 127.256 -127.188 485.251 -200.697 140.449 -203.688 -1048.96 GPRESSAVG: 3535500 662.588 -111.739 125.519 -125.525 484.555 -195.88 152.126 -197.613 -1047.22 ENERGY: 3535500 6386.9427 12329.6008 4925.4733 237.9026 -113832.1246 1348.9196 1.6531 0.0000 35436.4400 -53165.1925 310.4720 -88601.6325 -52974.5105 309.6424 -12195.5088 -16.6879 455500.0079 30.8934 33.3084 SMD 3535600 -11.1724 -5.1878 -30.4401 0 -0 160.517 PRESSURE: 3535600 -12140.7 -392.964 80.2787 -392.964 -11452.1 -294.393 99.5632 -289.304 -13705.4 GPRESSURE: 3535600 256.719 -279.461 -58.5043 -385.739 523.469 -82.1278 -35.9598 -240.231 -1596.14 PRESSAVG: 3535600 526.017 -95.91 107.344 -95.91 469.495 -167.654 123.025 -164.919 -1040.96 GPRESSAVG: 3535600 531.764 -103.132 105.067 -105.302 462.96 -184.13 128.278 -162.593 -1041.85 ENERGY: 3535600 6392.1480 12376.0512 4960.7070 233.0438 -113431.2304 993.6622 2.0487 0.0000 35298.1019 -53175.4676 309.2600 -88473.5695 -52988.5008 309.3735 -12432.7045 -271.9850 456286.9527 -15.1478 -15.7097 SMD 3535700 -11.0894 -4.84278 -29.8616 0 0 -40.7767 PRESSURE: 3535700 -12201.1 -201.252 408.318 -201.252 -12210.5 -316.146 425.056 -318 -13347.3 GPRESSURE: 3535700 323.965 -116.971 399.969 -36.0216 105.663 -13.4088 122.506 -115.995 -1248.26 PRESSAVG: 3535700 598.883 -101.545 108.804 -101.545 467.201 -63.817 128.326 -65.7522 -1080.01 GPRESSAVG: 3535700 596.177 -98.4218 113.641 -97.6436 473.839 -48.4822 126.617 -71.444 -1086.39 ENERGY: 3535700 6486.1059 12186.5435 4982.2565 255.6291 -113571.3669 1169.0653 1.9592 0.0000 35268.5037 -53221.3037 309.0007 -88489.8074 -53031.3272 309.3675 -12586.3173 -272.8774 454997.1398 -4.6411 -5.4586 SMD 3535800 -10.763 -4.65361 -30.0934 0 -0 39.3853 PRESSURE: 3535800 -12209.4 -230.36 496.663 -230.36 -11768 -234.761 510.674 -244.578 -12838.9 GPRESSURE: 3535800 372.1 -47.4509 259.214 -121.45 372.372 -213.624 263.589 3.49228 -896.24 PRESSAVG: 3535800 543.07 -45.9844 162.458 -45.9844 411.598 -10.665 178.299 -14.9287 -1032.84 GPRESSAVG: 3535800 538.795 -54.7557 154.651 -39.8211 409.171 -12.0636 172.707 -19.4708 -1025.3 ENERGY: 3535800 6382.5323 12344.3172 4985.9932 236.6699 -113430.1731 1001.9094 2.4092 0.0000 35256.8843 -53219.4576 308.8989 -88476.3419 -53027.8622 309.4022 -12272.0941 -50.5895 454978.4488 -26.0582 -25.7790 SMD 3535900 -10.6814 -5.1832 -30.362 0 -0 132.341 PRESSURE: 3535900 -12030.1 -349.39 236.965 -349.39 -11605.7 -296.037 251.021 -298.732 -12760.5 GPRESSURE: 3535900 647.567 -232.668 125.635 -442.67 522.055 -240.238 243.971 -251.201 -853.212 PRESSAVG: 3535900 440.812 -66.3001 65.217 -66.3001 426.945 -92.0565 77.6825 -97.9319 -957.5 GPRESSAVG: 3535900 442.771 -60.1412 76.4539 -75.8403 427.812 -98.1038 82.3644 -90.2076 -961.01 ENERGY: 3535900 6476.8251 12230.4230 4982.6810 260.6851 -113887.3233 1354.9557 1.7014 0.0000 35260.8622 -53319.1897 308.9337 -88580.0520 -53124.9561 308.6842 -12132.0823 105.4702 453755.0763 -29.9143 -30.1424 SMD 3536000 -10.605 -5.45891 -30.234 0 -0 87.5493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3536000 -12392 -119.231 332.513 -119.231 -11944.3 334.392 344.89 334.829 -13008.8 GPRESSURE: 3536000 530.604 -169.075 88.8895 -35.6165 274.876 194.809 183.778 186.433 -836.607 PRESSAVG: 3536000 450.172 3.23576 80.1648 3.23576 450.915 -37.0311 93.7373 -40.2324 -903.982 GPRESSAVG: 3536000 454.173 -1.29397 59.1735 -2.63107 447.49 -34.3887 90.0492 -36.6476 -906.017 TIMING: 3536000 CPU: 52259.5, 0.0230625/step Wall: 52259.5, 0.0230625/step, 23.8505 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3536000 6458.6232 12305.6173 5016.6954 236.2152 -113831.6116 1305.4874 1.5008 0.0000 35184.7386 -53322.7336 308.2668 -88507.4722 -53141.5364 309.3796 -12448.4036 -10.3758 453792.8399 -0.9649 -1.4516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3536000 WRITING COORDINATES TO DCD FILE AT STEP 3536000 WRITING COORDINATES TO RESTART FILE AT STEP 3536000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3536000 FINISHED WRITING RESTART VELOCITIES SMD 3536100 -10.7324 -5.18926 -30.0859 0 -0 35.7481 PRESSURE: 3536100 -12190.2 -168.672 31.3118 -168.672 -11747.3 144.636 43.6034 144.021 -13075.5 GPRESSURE: 3536100 379.37 -123.335 24.4064 -44.7647 289.662 20.3253 -3.55778 89.6692 -1054.48 PRESSAVG: 3536100 542.864 -35.2325 83.0439 -35.2325 466.843 -65.737 96.1392 -63.9137 -1046.4 GPRESSAVG: 3536100 542.695 -40.3124 98.6828 -29.7732 465.363 -65.8311 94.5709 -67.9281 -1045.68 ENERGY: 3536100 6436.9229 12256.0991 5048.2778 235.8306 -113572.6637 1132.0243 1.8931 0.0000 35052.0990 -53409.5170 307.1047 -88461.6160 -53220.1750 308.7440 -12337.6667 -128.4835 455026.5350 -12.2306 -12.5392 SMD 3536200 -11.0849 -4.67776 -29.9112 0 0 -25.2971 PRESSURE: 3536200 -12063.2 -253.532 93.866 -253.532 -11567 -17.6706 104.667 -14.7791 -12797.1 GPRESSURE: 3536200 427.793 -58.783 2.68413 -202.414 470.349 -112.802 149.184 -114.096 -1082.54 PRESSAVG: 3536200 578.546 -74.2227 59.1815 -74.2227 375.174 45.9381 70.1279 46.3935 -956.956 GPRESSAVG: 3536200 574.343 -75.7681 54.0623 -65.0762 376.996 52.1794 70.9277 43.2619 -954.994 ENERGY: 3536200 6356.8503 12194.4138 5025.4806 264.9141 -113555.0160 1185.0988 1.3163 0.0000 35132.7776 -53394.1646 307.8115 -88526.9422 -53202.8214 308.5306 -12142.4485 -61.4658 454972.8521 -1.0784 -1.2184 SMD 3536300 -11.1214 -4.84895 -30.2805 0 -0 102.65 PRESSURE: 3536300 -12226.4 119.671 47.5229 119.671 -11656.7 -239.852 55.7947 -235.876 -13366.1 GPRESSURE: 3536300 169.754 148.835 170.507 77.1643 627.537 -114.029 129.043 -118.696 -1202.87 PRESSAVG: 3536300 604.448 -59.9959 44.2319 -59.9959 396.921 -0.274212 52.5547 3.75653 -1067.69 GPRESSAVG: 3536300 605.923 -56.5549 54.1884 -62.6107 398.586 1.48124 50.2045 11.3774 -1064.09 ENERGY: 3536300 6434.1174 12274.4799 4998.8714 239.9292 -114106.8404 1398.0164 2.0383 0.0000 35357.5277 -53401.8602 309.7807 -88759.3878 -53215.3997 308.5456 -12416.3923 -135.1920 454630.9010 -22.1058 -19.8593 SMD 3536400 -10.7019 -5.4403 -30.4391 0 -0 157.417 PRESSURE: 3536400 -11567.1 -217.093 65.5964 -217.093 -11671.7 66.5221 66.9041 63.8137 -13460.8 GPRESSURE: 3536400 574.16 -105.954 -97.0836 -46.706 559.985 168.352 -100.467 -43.178 -1284.96 PRESSAVG: 3536400 659.4 -85.5892 58.968 -85.5892 478.488 39.8398 63.6549 42.461 -1147.3 GPRESSAVG: 3536400 657.749 -82.3127 58.5231 -91.0073 469.403 42.176 66.6057 36.5062 -1148.33 ENERGY: 3536400 6533.6000 12188.0042 5006.9760 240.7134 -113634.8333 1304.7643 1.6783 0.0000 35037.8136 -53321.2836 306.9795 -88359.0971 -53139.0514 309.2240 -12233.1951 -50.2721 455369.8478 -3.1378 -7.0595 SMD 3536500 -10.499 -5.45663 -30.412 0 -0 147.644 PRESSURE: 3536500 -11923.1 -59.479 -77.771 -59.479 -12269.2 -80.561 -70.3997 -85.6666 -13255.1 GPRESSURE: 3536500 287.231 129.09 -36.3946 0.652983 149.702 -263.953 -127.509 -133.614 -1149.42 PRESSAVG: 3536500 573.959 -101.177 32.0658 -101.177 569.282 -48.6386 36.5815 -51.0765 -1104.88 GPRESSAVG: 3536500 569.157 -94.3082 24.8633 -100.127 572.337 -60.0858 40.4897 -43.2786 -1101.53 ENERGY: 3536500 6506.2789 12117.3167 5038.8426 245.8059 -113516.5446 1044.5836 2.0443 0.0000 35336.5957 -53225.0768 309.5973 -88561.6725 -53036.1913 309.1472 -12482.4422 -237.4958 455184.8212 12.7872 13.3225 SMD 3536600 -10.5706 -5.40277 -30.4713 0 -0 167.887 PRESSURE: 3536600 -11642.1 -347.03 195.935 -347.03 -11485.2 174.14 211.817 168.33 -13108.8 GPRESSURE: 3536600 501.524 -97.9401 190.142 -422.777 670.043 114.191 152.251 30.6012 -1146.27 PRESSAVG: 3536600 665.679 -71.9027 77.3937 -71.9027 430.708 33.9918 88.9185 27.1156 -1039.53 GPRESSAVG: 3536600 665.95 -82.1283 92.6711 -66.3288 434.79 32.7181 79.1611 14.8562 -1045.15 ENERGY: 3536600 6574.0407 12199.0782 4981.7029 251.1328 -113407.7575 1138.0271 3.7457 0.0000 34977.8675 -53282.1626 306.4543 -88260.0301 -53108.1984 308.7378 -12078.6845 8.4325 455693.4810 18.9521 18.5292 SMD 3536700 -10.7674 -5.04232 -30.3033 0 -0 109.171 PRESSURE: 3536700 -11623 48.6847 -80.3877 48.6847 -12000.6 284.324 -64.687 276.386 -13148.6 GPRESSURE: 3536700 426.757 70.7232 10.8775 -40.7915 322.278 372.564 -107.229 166.955 -984.845 PRESSAVG: 3536700 730.968 -136.58 129.381 -136.58 447.636 -94.2247 147.249 -100.496 -1165.83 GPRESSAVG: 3536700 735.552 -132.301 118.827 -137.127 453.942 -83.8278 157.35 -109.162 -1159.02 ENERGY: 3536700 6472.3274 12275.6540 5014.9358 255.9682 -114006.6213 1361.1048 3.5729 0.0000 35365.7753 -53257.2828 309.8529 -88623.0580 -53067.3576 309.2491 -12257.4179 -78.6033 455000.1509 4.2584 10.1572 SMD 3536800 -10.6778 -4.53825 -30.4661 0 -0 165.407 PRESSURE: 3536800 -11317.3 -130.547 -37.7407 -130.547 -11579.7 -99.6637 -28.2589 -110.101 -13303.5 GPRESSURE: 3536800 933.675 87.1008 34.6806 7.75529 624.33 56.9187 -11.4557 -50.6328 -856.163 PRESSAVG: 3536800 636.711 -8.85209 80.1692 -8.85209 449.127 -24.3695 96.5253 -32.7588 -1093.82 GPRESSAVG: 3536800 640.046 -6.95002 86.4307 -5.62192 448.614 -16.8506 101.513 -21.3399 -1094.36 ENERGY: 3536800 6432.8015 12089.5338 4993.3624 240.5407 -113712.7409 1448.3619 2.3770 0.0000 35339.8643 -53165.8993 309.6259 -88505.7636 -52969.9669 310.1801 -12066.8415 233.9474 455909.7059 -2.6611 -1.8995 SMD 3536900 -10.8616 -4.64811 -30.1603 0 -0 58.8181 PRESSURE: 3536900 -11540.5 -426.3 34.7185 -426.3 -12176 -162.556 48.8911 -177.892 -13368.2 GPRESSURE: 3536900 685.61 -204.062 98.0038 -128.474 368.62 -141.099 -25.5938 -134.755 -1062.39 PRESSAVG: 3536900 795.325 -72.4431 49.9051 -72.4431 393.634 -137.265 62.083 -148.824 -1101.2 GPRESSAVG: 3536900 786.671 -69.5841 48.5101 -87.1392 400.977 -150.438 52.2351 -143.421 -1107.69 ENERGY: 3536900 6529.8561 12223.6730 5023.1714 262.1615 -113569.2404 1385.5084 3.5970 0.0000 34980.2325 -53161.0407 306.4750 -88141.2732 -52985.2796 308.8378 -12361.5603 -2.7209 456487.7305 29.2516 26.6522 SMD 3537000 -11.1418 -4.42773 -30.4294 0 -0 151.95 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3537000 -12033.3 -413.905 209.714 -413.905 -12840.7 -391.866 218.82 -401.077 -13897.8 GPRESSURE: 3537000 230.422 -134.866 -12.3953 97.8123 -380.267 -276.105 152.903 -203.603 -1630.61 PRESSAVG: 3537000 746.052 -31.5434 136.444 -31.5434 337.695 -50.3339 146.666 -60.8672 -1156.7 GPRESSAVG: 3537000 750.955 -33.2728 133.635 -32.0325 335.657 -52.3428 137.402 -64.1793 -1157.9 TIMING: 3537000 CPU: 52282.5, 0.0230732/step Wall: 52282.5, 0.0230732/step, 23.8552 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3537000 6527.8411 12333.0853 4981.4512 248.9803 -113828.9101 1243.4951 2.0599 0.0000 35390.3374 -53101.6600 310.0681 -88491.9974 -52911.0774 309.1920 -12923.9230 -593.4835 456397.6163 -24.3166 -23.7632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3537000 WRITING COORDINATES TO DCD FILE AT STEP 3537000 WRITING COORDINATES TO RESTART FILE AT STEP 3537000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3537000 FINISHED WRITING RESTART VELOCITIES SMD 3537100 -10.7141 -4.84105 -29.8844 0 0 -37.7233 PRESSURE: 3537100 -11178.2 -114.018 468.52 -114.018 -12085.1 139.613 480.752 145.815 -12954.2 GPRESSURE: 3537100 1159.17 11.5943 270.755 -28.8207 434.51 10.0979 170.477 6.64892 -770.875 PRESSAVG: 3537100 675.39 5.23574 -9.80346 5.23574 402.938 -39.6625 1.45754 -42.9286 -1093.1 GPRESSAVG: 3537100 669.47 6.22091 -20.8178 13.423 393.655 -37.7376 15.7402 -52.8869 -1084.38 ENERGY: 3537100 6452.0170 12325.6709 4892.7589 246.6741 -113524.2599 1157.5761 2.1218 0.0000 35324.7790 -53122.6621 309.4937 -88447.4411 -52935.7238 310.1754 -12072.5114 274.2668 455579.5242 -4.9245 -7.0844 SMD 3537200 -10.499 -5.58324 -30.3467 0 -0 122.539 PRESSURE: 3537200 -11619.1 -137.494 326.238 -137.494 -12486.8 -107.983 331.794 -113.397 -13358.5 GPRESSURE: 3537200 690.872 46.3364 336.712 -159.771 463.229 -10.1717 360.059 -54.3414 -914.577 PRESSAVG: 3537200 641.477 -21.8946 173.015 -21.8946 370.519 -3.25973 184.884 -3.57142 -1045.9 GPRESSAVG: 3537200 645.278 -23.6111 192.635 -18.4919 376.534 1.03769 171.432 12.7821 -1054.47 ENERGY: 3537200 6545.8084 12278.6107 4943.1126 250.2157 -113578.6418 1156.8120 1.3147 0.0000 35324.8820 -53077.8855 309.4946 -88402.7676 -52893.7276 310.0015 -12488.1344 79.8412 455904.3974 -11.3022 -10.8857 SMD 3537300 -10.6825 -5.37777 -30.4971 0 -0 174.441 PRESSURE: 3537300 -11272 -151.739 -38.9288 -151.739 -11976.2 212.533 -32.0747 208.624 -13114.9 GPRESSURE: 3537300 838.079 86.3603 -153.575 -162.811 361.376 231.973 -81.7403 17.6411 -759.737 PRESSAVG: 3537300 638.249 -33.5792 126.526 -33.5792 394.047 21.7547 132.929 16.843 -1058.36 GPRESSAVG: 3537300 637.701 -32.0515 113.551 -37.9132 393.987 21.3436 144.35 4.11932 -1056.22 ENERGY: 3537300 6396.6342 12431.3304 4970.0769 245.5195 -113530.5688 1292.1167 0.5814 0.0000 35188.5475 -53005.7621 308.3002 -88194.3097 -52825.0277 309.8924 -12121.0425 146.5725 455915.9469 -8.6886 -8.1776 SMD 3537400 -10.7206 -4.66003 -29.703 0 0 -101.78 PRESSURE: 3537400 -11573.2 -139.77 -17.4475 -139.77 -12066.3 -259.322 -10.2408 -260.843 -13353 GPRESSURE: 3537400 726.225 62.1147 151.483 35.1274 224.988 -70.577 -29.2801 -292.58 -1201.57 PRESSAVG: 3537400 696.844 -7.93182 172.801 -7.93182 389.314 -125.882 180.204 -129.042 -1167.7 GPRESSAVG: 3537400 694.606 -15.6225 181.012 -4.26912 384.444 -128.148 176.521 -124.338 -1163.58 ENERGY: 3537400 6393.4139 12228.9732 4997.6311 232.6521 -113309.1290 1224.5840 0.6364 0.0000 35168.2561 -53062.9822 308.1224 -88231.2384 -52874.0987 309.7892 -12330.8662 -83.4521 456075.7945 -27.1820 -28.1761 SMD 3537500 -10.7231 -4.11901 -30.2339 0 -0 82.307 PRESSURE: 3537500 -12081.3 -195.614 -41.1912 -195.614 -12212.3 -106.73 -27.8411 -120.371 -12748.8 GPRESSURE: 3537500 408.685 25.8258 79.3217 -145.561 145.089 -86.5841 110.282 -209.937 -959.949 PRESSAVG: 3537500 673.748 -13.5299 28.8979 -13.5299 405.055 -88.5051 38.943 -96.6851 -1023.69 GPRESSAVG: 3537500 669.301 -11.2404 32.1682 -12.8582 407.625 -89.5711 38.6486 -96.3392 -1024.81 ENERGY: 3537500 6396.2030 12248.1625 5013.3807 249.9892 -113335.1439 1128.0573 1.7838 0.0000 35168.2760 -53129.2914 308.1226 -88297.5674 -52938.0072 309.2742 -12347.4757 -135.3918 455577.2792 18.3699 17.3733 SMD 3537600 -10.6634 -4.13801 -30.063 0 -0 22.5934 PRESSURE: 3537600 -11897.5 -66.7335 -167.177 -66.7335 -11826 -231.764 -150.634 -252.776 -12737.8 GPRESSURE: 3537600 501.083 -23.7562 -125.349 -112.673 667.284 -152.565 -14.7751 -158.869 -845.982 PRESSAVG: 3537600 671.676 -77.0152 53.4151 -77.0152 393.91 -40.395 69.7681 -59.0453 -1095.02 GPRESSAVG: 3537600 676.279 -71.4519 52.1547 -73.4391 387.098 -42.8175 73.0493 -54.7314 -1099.14 ENERGY: 3537600 6460.8382 12173.4517 4981.5626 255.6705 -113620.8532 1347.4371 2.8601 0.0000 35305.6837 -53093.3495 309.3264 -88399.0331 -52902.4756 309.2805 -12153.7595 107.4616 455164.6771 -9.8113 -11.9208 SMD 3537700 -10.9488 -4.87934 -30.1483 0 -0 51.8505 PRESSURE: 3537700 -11658.1 -104.866 -315.139 -104.866 -11887.6 -255.65 -295.271 -282.413 -12517.6 GPRESSURE: 3537700 461.185 -45.3455 -140.405 -95.6246 163.086 -60.4546 -371.533 -314.64 -798.226 PRESSAVG: 3537700 694.288 -78.8405 19.1659 -78.8405 262.347 -45.9543 37.3586 -71.4864 -937.501 GPRESSAVG: 3537700 700.665 -73.2871 12.8458 -89.7943 260.803 -47.7645 40.1769 -77.0319 -933.6 ENERGY: 3537700 6430.1399 12212.6297 5058.9358 240.9614 -113199.1606 891.1859 3.5803 0.0000 35254.9399 -53106.7877 308.8819 -88361.7276 -52925.0523 309.6366 -12021.1101 -57.9847 455655.7682 6.3778 9.2895 SMD 3537800 -10.8092 -5.00631 -30.0484 0 -0 16.7991 PRESSURE: 3537800 -11909.8 -351.474 312.511 -351.474 -12638.1 -632.63 335.078 -643.02 -13491.2 GPRESSURE: 3537800 258.643 -228.243 102.94 -236.519 -244.885 -207.494 86.0371 -134.299 -1531.87 PRESSAVG: 3537800 698.69 -64.7775 -29.6019 -64.7775 342.27 -163.65 -8.75795 -181.864 -984.024 GPRESSAVG: 3537800 696.761 -62.6786 -22.0648 -55.0536 342.779 -162.505 -11.6524 -176.827 -984.966 ENERGY: 3537800 6441.7110 12226.5863 5072.3483 274.7544 -113473.6011 1143.9003 2.6130 0.0000 35179.6499 -53132.0380 308.2222 -88311.6879 -52944.2577 309.1574 -12679.7090 -506.0363 454720.4981 18.9785 18.1915 SMD 3537900 -10.6314 -5.0585 -30.3643 0 -0 126.2 PRESSURE: 3537900 -11140.5 -258.421 -28.6398 -258.421 -11986.4 -100.606 -12.6093 -106.118 -13001.3 GPRESSURE: 3537900 1051.18 14.6769 102.26 -112.732 518.301 34.5927 97.0256 -113.854 -717.254 PRESSAVG: 3537900 712.109 -25.8368 13.9086 -25.8368 267.503 -117.083 34.7152 -124.602 -1053.41 GPRESSAVG: 3537900 713.93 -23.1365 18.4183 -26.4157 277.713 -115.601 25.1623 -127.718 -1049.42 ENERGY: 3537900 6422.5919 12120.8056 5037.6613 230.7191 -113474.6354 1255.8125 1.8643 0.0000 35297.4237 -53107.7571 309.2541 -88405.1808 -52923.4213 309.3910 -12042.7556 284.0740 454377.2436 -24.5980 -19.2592 SMD 3538000 -10.8425 -5.04906 -29.8521 0 0 -52.0732 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3538000 -11621.8 -81.9087 -222.025 -81.9087 -11739.2 81.0521 -204.688 75.4089 -13197.7 GPRESSURE: 3538000 491.349 59.9014 92.8511 45.6071 209.055 23.7613 117.45 33.4798 -1044.84 PRESSAVG: 3538000 797.372 8.46149 -85.3209 8.46149 326.433 -27.4712 -66.2974 -34.7115 -1046.28 GPRESSAVG: 3538000 793.052 0.729475 -89.8908 -2.08249 312.896 -25.1014 -56.2721 -45.7153 -1038.37 TIMING: 3538000 CPU: 52305.5, 0.022993/step Wall: 52305.5, 0.022993/step, 23.7658 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3538000 6401.4787 12213.6962 5035.7696 250.2588 -113479.7397 1293.4448 1.9176 0.0000 35178.3758 -53104.7982 308.2110 -88283.1740 -52922.3022 309.4265 -12186.2457 -114.8131 454971.1990 25.8411 22.5246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3538000 WRITING COORDINATES TO DCD FILE AT STEP 3538000 WRITING COORDINATES TO RESTART FILE AT STEP 3538000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3538000 FINISHED WRITING RESTART VELOCITIES SMD 3538100 -10.72 -4.54516 -29.9793 0 0 -8.24655 PRESSURE: 3538100 -12079.5 -48.8415 22.6406 -48.8415 -12351.1 14.0442 42.6499 6.97112 -13613.4 GPRESSURE: 3538100 238.523 -263.782 27.8704 -4.3408 342.463 -115.482 125.563 16.5636 -1386.37 PRESSAVG: 3538100 742.748 -74.7037 -67.6942 -74.7037 385.953 -13.6521 -47.1098 -19.3057 -1131.77 GPRESSAVG: 3538100 750.804 -84.1117 -72.3619 -68.2032 393.814 -11.5361 -45.9396 -5.71297 -1136.74 ENERGY: 3538100 6475.5120 12228.8018 4987.2968 250.1589 -113390.5005 1112.6936 3.6270 0.0000 35232.2824 -53100.1280 308.6833 -88332.4104 -52917.7028 309.7649 -12681.3498 -268.4622 455163.6468 -1.0220 2.6261 SMD 3538200 -10.2912 -4.64912 -30.3079 0 -0 105.577 PRESSURE: 3538200 -12057.7 136.322 100.818 136.322 -12474.7 -513.971 115.085 -517.666 -13650.8 GPRESSURE: 3538200 614.717 168.103 157.495 186.164 129.411 -311.902 227.224 -335.103 -1272.3 PRESSAVG: 3538200 720.616 -98.9417 -7.31905 -98.9417 379.349 -69.4256 8.15973 -76.3497 -1061.37 GPRESSAVG: 3538200 715.626 -86.5067 -9.83782 -96.2178 387.154 -68.8982 7.63119 -67.5577 -1065.22 ENERGY: 3538200 6368.7095 12209.0747 5024.9764 240.9099 -113394.2101 1184.4107 3.7559 0.0000 35255.7675 -53106.6055 308.8891 -88362.3729 -52912.4815 309.2590 -12727.7459 -176.0582 455217.0019 12.8660 12.5217 SMD 3538300 -10.454 -4.7948 -30.1495 0 -0 50.193 PRESSURE: 3538300 -12086.8 -401.853 -77.1418 -401.853 -11782.8 -381.752 -63.767 -386.302 -13277.5 GPRESSURE: 3538300 411.136 -157.08 68.0305 -218.755 451.439 -151.026 32.413 -132.106 -1062.78 PRESSAVG: 3538300 690.156 -100.445 46.7056 -100.445 504.971 -110.296 59.513 -116.309 -1226.49 GPRESSAVG: 3538300 690.62 -95.2918 46.377 -99.2308 491.691 -111.44 52.8111 -115.935 -1228.22 ENERGY: 3538300 6360.9698 12129.7040 4961.3305 237.0816 -113525.7568 1356.6962 2.1531 0.0000 35359.1067 -53118.7149 309.7945 -88477.8216 -52930.9873 308.5447 -12382.3737 -66.7340 455293.8468 -10.4535 -15.3036 SMD 3538400 -10.3482 -4.96054 -30.2545 0 -0 86.322 PRESSURE: 3538400 -12225.8 -235.598 67.1117 -235.598 -11398 -291.946 79.7776 -299.673 -12544.8 GPRESSURE: 3538400 383.856 -258.061 68.2212 56.7691 719.221 -209.501 -12.8631 -201.924 -596.156 PRESSAVG: 3538400 668.766 -84.0767 48.9337 -84.0767 382.159 -134.479 64.9483 -143.164 -964.746 GPRESSAVG: 3538400 666.357 -92.7822 46.8434 -89.182 383.319 -140.667 72.4853 -149.046 -967.325 ENERGY: 3538400 6464.2036 12194.9985 5014.4045 230.7606 -113724.1400 1395.7169 1.3801 0.0000 35280.9722 -53141.7036 309.1099 -88422.6758 -52958.2166 308.6430 -12056.2050 168.9736 454535.6459 28.7264 27.4506 SMD 3538500 -10.1438 -4.78822 -30.4068 0 -0 138.9 PRESSURE: 3538500 -10773.5 -594.554 93.2874 -594.554 -10905 36.4745 110.525 16.4388 -12211.9 GPRESSURE: 3538500 1743.42 -500.709 83.7128 -87.6767 1144.69 -0.469698 67.6043 -30.8877 -230.558 PRESSAVG: 3538500 578.564 -70.5968 55.0136 -70.5968 437.234 -66.2674 69.4895 -82.0289 -985.696 GPRESSAVG: 3538500 578.665 -71.1495 59.9886 -73.9082 443.594 -50.0699 62.1697 -97.042 -984.491 ENERGY: 3538500 6296.8489 12070.0042 5063.7637 254.4978 -113704.9935 1430.1243 3.4763 0.0000 35402.8818 -53183.3965 310.1780 -88586.2783 -52989.0412 308.4431 -11296.7935 885.8517 453547.1378 10.0343 12.5894 SMD 3538600 -10.6204 -4.64071 -30.117 0 -0 37.8488 PRESSURE: 3538600 -11526.9 -183.587 162.465 -183.587 -11724.8 158.862 182.834 136.819 -13004.7 GPRESSURE: 3538600 773.699 31.9853 196.382 159.655 206.313 157.509 253.754 6.75623 -1124.77 PRESSAVG: 3538600 606.573 -131.999 39.4537 -131.999 376.928 -34.5833 59.5296 -55.8841 -984.991 GPRESSAVG: 3538600 603.107 -139.587 35.5196 -114.733 384.633 -55.372 67.9712 -33.8132 -987.155 ENERGY: 3538600 6386.7064 12269.3526 5014.8437 228.1312 -113318.2905 1079.8652 3.7730 0.0000 35223.6095 -53112.0088 308.6074 -88335.6183 -52929.3807 308.7727 -12085.4558 -48.2518 455089.0807 -0.4968 0.1949 SMD 3538700 -10.897 -4.6043 -29.9698 0 0 -13.622 PRESSURE: 3538700 -11915.3 -230.181 186.207 -230.181 -11669.2 -101.599 204.077 -117.992 -13228.1 GPRESSURE: 3538700 439.199 -13.4582 142.494 6.94196 289.737 13.413 164.403 -71.7053 -1563.82 PRESSAVG: 3538700 656.292 -208.273 99.777 -208.273 356.01 8.41882 119.883 -10.8187 -948.657 GPRESSAVG: 3538700 665.924 -198.235 104.287 -224.292 351.57 14.5617 125.209 -19.022 -948.947 ENERGY: 3538700 6419.2054 12265.7553 5032.4161 245.8074 -113161.0775 901.0968 2.8138 0.0000 35215.8246 -53078.1582 308.5392 -88293.9828 -52891.8155 309.5037 -12270.8503 -278.2953 455280.9089 21.2150 22.8489 SMD 3538800 -10.4555 -4.91426 -30.2357 0 -0 78.4235 PRESSURE: 3538800 -11767.1 -153.021 338.562 -153.021 -11794.5 69.6691 351.276 58.571 -13442.2 GPRESSURE: 3538800 669.188 -136.918 170.23 -52.0811 533.023 -2.84087 327.132 -47.3204 -1404.35 PRESSAVG: 3538800 615.221 -131.516 99.2513 -131.516 483.778 -54.9972 114.8 -72.815 -1099.17 GPRESSAVG: 3538800 618.483 -130.222 90.0471 -120.331 490.741 -49.7938 101.185 -89.6277 -1097.54 ENERGY: 3538800 6447.8131 12271.3728 5068.2253 225.7701 -113534.8735 1181.0262 2.4428 0.0000 35136.8130 -53201.4102 307.8469 -88338.2233 -53010.2460 309.0991 -12334.5744 -67.3789 454157.2801 -0.0574 3.8948 SMD 3538900 -9.92872 -4.97369 -29.9275 0 0 -28.9919 PRESSURE: 3538900 -11538.9 -96.4663 -91.1148 -96.4663 -11567.3 -114.756 -79.8556 -121.078 -13166.3 GPRESSURE: 3538900 820.926 -43.3656 -167.834 78.5524 830.779 -58.1234 32.8331 74.0947 -1006.04 PRESSAVG: 3538900 669.047 -62.0248 20.7339 -62.0248 419.738 -38.4954 32.3574 -44.8824 -1151.58 GPRESSAVG: 3538900 659.677 -63.6338 29.2915 -69.8655 414.14 -36.6281 35.5656 -27.066 -1147.43 ENERGY: 3538900 6426.9013 12206.9654 5033.5198 244.0497 -113452.9841 1245.0212 2.4787 0.0000 35170.9116 -53123.1364 308.1457 -88294.0479 -52937.2929 308.9783 -12090.8126 215.2210 454559.2529 -20.9301 -24.5386 SMD 3539000 -10.3171 -4.69873 -30.0917 0 -0 27.6821 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3539000 -11454.1 16.0735 305.975 16.0735 -12214.3 33.1539 319.609 33.4968 -13481 GPRESSURE: 3539000 582.2 46.5356 -3.40037 -70.1014 377.18 71.0663 223.799 -25.4903 -1456.46 PRESSAVG: 3539000 706.555 -157.912 31.2622 -157.912 389.305 37.8322 42.6548 32.2936 -1082.09 GPRESSAVG: 3539000 709.41 -157.722 30.8568 -157.968 390.776 33.6937 39.1334 36.2428 -1086.98 TIMING: 3539000 CPU: 52328.7, 0.0232029/step Wall: 52328.7, 0.0232029/step, 23.9763 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3539000 6493.8888 12342.7257 4986.0251 238.1329 -113640.4993 1206.1351 2.7718 0.0000 35156.5423 -53214.2777 308.0198 -88370.8200 -53029.8396 309.0362 -12383.1150 -165.6947 454662.8129 4.5892 4.4029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3539000 WRITING COORDINATES TO DCD FILE AT STEP 3539000 WRITING COORDINATES TO RESTART FILE AT STEP 3539000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3539000 FINISHED WRITING RESTART VELOCITIES SMD 3539100 -10.3815 -4.63672 -30.0225 0 -0 3.30143 PRESSURE: 3539100 -11177.9 -220.53 167.982 -220.53 -12563.2 203.028 180.466 187.213 -13456.1 GPRESSURE: 3539100 939.115 -157.224 -85.3941 -223.155 165.433 131.628 75.5399 130.697 -1048.7 PRESSAVG: 3539100 682.071 -90.0122 181.502 -90.0122 346.288 -6.14896 194.158 -11.3756 -1079.09 GPRESSAVG: 3539100 681.231 -88.7956 177.961 -92.4913 351.505 -4.60695 192.38 -16.151 -1073.32 ENERGY: 3539100 6384.3721 12276.8057 4997.0101 247.0614 -113734.2140 1330.0092 2.4979 0.0000 35321.4215 -53175.0361 309.4643 -88496.4575 -52993.0091 309.2772 -12399.0611 18.6150 455036.5634 -16.9119 -13.5273 SMD 3539200 -10.0721 -4.45208 -30.3416 0 -0 113.794 PRESSURE: 3539200 -10999.5 -114.62 454.423 -114.62 -11799.7 11.6993 465.309 -9.715 -12529.4 GPRESSURE: 3539200 1155.77 -138.941 195.091 -77.0342 1034.89 285.22 127.668 -74.1275 -204.449 PRESSAVG: 3539200 600.407 -68.7788 156.172 -68.7788 375.662 95.857 167.313 75.8133 -1045.37 GPRESSAVG: 3539200 599.344 -64.7205 151.13 -72.3216 369.508 98.1517 175.17 69.0963 -1047.88 ENERGY: 3539200 6482.5154 12276.4721 4983.9697 259.0430 -113774.5231 1432.8034 1.9780 0.0000 35165.7272 -53172.0142 308.1002 -88337.7415 -52990.2749 309.6067 -11776.2082 662.0735 455275.6299 -23.1008 -26.3428 LDB: ============= START OF LOAD BALANCING ============== 52340.9 LDB: ============== END OF LOAD BALANCING =============== 52340.9 SMD 3539300 -9.76503 -4.52361 -30.047 0 -0 11.1058 PRESSURE: 3539300 -12256.6 119.766 255.803 119.766 -12489.1 -244.316 269.352 -263.36 -13782 GPRESSURE: 3539300 79.3101 88.6394 234.909 194.6 168.987 -37.5967 10.4585 -214.052 -1595.3 PRESSAVG: 3539300 615.143 -59.9404 148.703 -59.9404 279.08 3.68919 159.451 -18.6712 -1030.94 GPRESSAVG: 3539300 616.739 -62.3593 158.313 -43.0768 276.095 -1.10202 155.656 -20.9747 -1033.52 ENERGY: 3539300 6488.8215 12317.0238 5026.6844 255.7522 -113580.0252 1130.5245 1.8148 0.0000 35238.5620 -53120.8421 308.7384 -88359.4041 -52933.4220 310.1121 -12842.5417 -449.0023 456448.9109 -45.5715 -46.8964 LDB: ============= START OF LOAD BALANCING ============== 52343.2 LDB: TIME 52343.2 LOAD: AVG 1.49988 MAX 1.53943 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.21797 LDB: TIME 52343.2 LOAD: AVG 1.49988 MAX 1.53943 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.21797 LDB: ============== END OF LOAD BALANCING =============== 52343.2 SMD 3539400 -10.1566 -4.42084 -30.4658 0 -0 156.25 PRESSURE: 3539400 -11710.6 -366.328 117.312 -366.328 -12131.7 134.577 127.229 112.659 -13056.8 GPRESSURE: 3539400 522.56 -200.213 -72.9435 -145.894 95.9167 64.8199 81.4717 -207.781 -914.718 PRESSAVG: 3539400 722.239 -33.4258 156.967 -33.4258 203.515 10.1055 165.993 -8.84827 -941.542 GPRESSAVG: 3539400 719.897 -31.9603 163.729 -34.6905 200.883 9.06362 161.596 -16.062 -938.338 ENERGY: 3539400 6474.6733 12169.2530 5004.3940 250.8162 -113638.4055 1333.1839 1.9736 0.0000 35236.5584 -53167.5531 308.7208 -88404.1115 -52980.9730 309.8108 -12299.7418 -98.7471 456204.2434 -5.2627 -5.8527 SMD 3539500 -9.88894 -4.84919 -29.9761 0 0 -14.2228 PRESSURE: 3539500 -11400.3 -333.489 103.922 -333.489 -11850.7 -158.034 112.86 -174.473 -13075.7 GPRESSURE: 3539500 832.228 -173.773 32.1946 -9.11607 653.591 -32.7074 85.99 168.43 -921.685 PRESSAVG: 3539500 631.949 -71.3986 134.598 -71.3986 246.247 33.7565 143.839 11.9565 -991.73 GPRESSAVG: 3539500 631.873 -73.8227 129.988 -75.3647 249.385 33.4002 147.785 24.4097 -993.545 ENERGY: 3539500 6510.7817 12321.2679 4968.6445 227.3939 -113661.3830 1283.8335 1.5214 0.0000 35276.7051 -53071.2351 309.0726 -88347.9402 -52883.9542 309.5286 -12108.8940 188.0447 455702.3452 -37.8444 -37.4293 SMD 3539600 -9.92527 -4.86393 -30.5299 0 -0 177.834 PRESSURE: 3539600 -12130.7 -546.774 75.4736 -546.774 -11856.8 -291.411 79.0476 -302.757 -13570 GPRESSURE: 3539600 16.2625 -53.5288 156.353 -343.284 294.663 -265.167 116.71 -112.941 -1367.12 PRESSAVG: 3539600 615.904 -161.564 99.3754 -161.564 421.105 5.59599 106.632 -8.99874 -1011.09 GPRESSAVG: 3539600 616.169 -168.802 90.0229 -164.86 417.495 3.47659 109.56 -1.66526 -1012.98 ENERGY: 3539600 6532.9973 12269.2760 4934.2675 248.8314 -113648.1229 1317.8008 1.5444 0.0000 35236.9048 -53106.5007 308.7238 -88343.4055 -52920.9197 310.4212 -12519.1517 -352.0645 455996.1947 8.6396 6.8946 SMD 3539700 -9.7322 -4.64738 -30.3548 0 -0 116.654 PRESSURE: 3539700 -11631.6 -301.527 42.8485 -301.527 -12023.8 -210.094 49.1262 -214.952 -12673.2 GPRESSURE: 3539700 659.182 -98.856 103.038 -171.985 135.827 -222.937 100.841 -141.559 -595.244 PRESSAVG: 3539700 559.876 -145.564 129.881 -145.564 393.8 -49.1804 136.452 -54.0902 -973.578 GPRESSAVG: 3539700 551.114 -133.708 131.635 -153.008 399.318 -47.2285 130.812 -67.043 -968.128 ENERGY: 3539700 6399.9093 12286.4546 4986.4732 255.9868 -113494.2292 1138.7774 1.8004 0.0000 35335.1948 -53089.6326 309.5850 -88424.8274 -52899.1972 310.0793 -12109.5228 66.5882 455771.0065 -6.6340 -5.8985 SMD 3539800 -9.94212 -4.4023 -30.1206 0 -0 34.9491 PRESSURE: 3539800 -12237.2 -187.214 215.901 -187.214 -11546.9 -303.297 226.135 -316.33 -13494.3 GPRESSURE: 3539800 413.772 -161.413 39.2845 52.6962 626.428 -146.666 227.879 -49.2059 -1384.25 PRESSAVG: 3539800 651.155 -47.683 115.716 -47.683 462.821 -152.93 121.2 -158.112 -1157.38 GPRESSAVG: 3539800 659.979 -49.3724 116.413 -37.4709 455.872 -159.316 132.544 -149.642 -1151.19 ENERGY: 3539800 6550.5752 12190.2093 4977.6453 255.0722 -113679.0386 1411.3187 2.1208 0.0000 35218.2086 -53073.8885 308.5600 -88292.0971 -52887.7105 310.0822 -12426.1149 -114.6846 454874.5329 -14.4674 -11.7805 SMD 3539900 -10.0377 -4.71814 -29.6591 0 0 -125.706 PRESSURE: 3539900 -12117.3 293.222 112.46 293.222 -11823.4 -399.687 126.836 -408.202 -13548.1 GPRESSURE: 3539900 346.511 -4.24001 68.5587 23.6214 272.069 -260.784 51.9103 -117.338 -1425.72 PRESSAVG: 3539900 590.968 -68.9641 61.9927 -68.9641 600.126 -85.6226 73.6958 -97.6846 -1149.01 GPRESSAVG: 3539900 592.668 -67.3691 62.0362 -72.9459 599.63 -78.4154 65.3078 -98.1177 -1154.89 ENERGY: 3539900 6573.9507 12241.9513 4952.9599 251.4348 -113750.3409 1265.4112 2.9505 0.0000 35331.8489 -53129.8336 309.5557 -88461.6826 -52941.9168 310.2606 -12496.2628 -269.0474 454800.3440 14.0280 12.4684 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3540000 -10.2453 -4.95795 -29.8244 0 0 -68.6327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3540000 -11550 140.068 -189.313 140.068 -11941.5 -100.398 -175.864 -109.263 -12962.6 GPRESSURE: 3540000 804.362 163.593 84.5209 -56.0122 620.302 2.12905 99.1622 -24.7362 -663.648 PRESSAVG: 3540000 708.185 -34.1098 45.5825 -34.1098 493.319 -191.637 58.4027 -200.755 -1137.14 GPRESSAVG: 3540000 705.141 -43.8573 46.2323 -35.0741 503.214 -192.836 58.2805 -207.369 -1140.75 TIMING: 3540000 CPU: 52351.7, 0.0229818/step Wall: 52351.7, 0.0229818/step, 23.7414 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540000 6388.6212 12234.4855 4964.2919 258.9327 -113791.5257 1496.3469 3.0524 0.0000 35386.4266 -53059.3686 310.0339 -88445.7952 -52868.1496 310.9316 -12151.3707 253.6717 454561.7681 21.4543 22.5366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3540000 WRITING COORDINATES TO DCD FILE AT STEP 3540000 WRITING COORDINATES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART VELOCITIES SMD 3540100 -9.84193 -4.80872 -30.1947 0 -0 59.6549 PRESSURE: 3540100 -11532.3 -119.285 42.1234 -119.285 -11976.2 350.232 49.048 350.971 -13068.5 GPRESSURE: 3540100 954.65 244.379 -176.046 43.6046 474.303 279.734 -124.653 195.891 -789.144 PRESSAVG: 3540100 778.502 -108.404 59.888 -108.404 394.902 -24.8066 73.7457 -27.6377 -1209.26 GPRESSAVG: 3540100 776.254 -103.622 54.8536 -104.418 392.218 -23.5991 79.679 -25.0313 -1202.69 ENERGY: 3540100 6492.5953 12220.8331 4956.5572 264.0298 -113590.4748 1414.6307 2.5568 0.0000 35171.4726 -53067.7993 308.1506 -88239.2719 -52878.7068 310.1198 -12192.3293 213.2697 455451.1398 -11.9531 -11.4057 SMD 3540200 -9.94578 -5.23994 -30.5248 0 -0 173.97 PRESSURE: 3540200 -11698.2 -407.513 318.421 -407.513 -11657.9 -20.9158 322.683 -18.3602 -12798.3 GPRESSURE: 3540200 494.864 -298.598 -11.9592 -255.509 365.832 -255.016 -47.2227 -31.7813 -994.102 PRESSAVG: 3540200 793.498 -109.03 71.2382 -109.03 403.177 -33.0168 74.1511 -32.1518 -1128.52 GPRESSAVG: 3540200 787.238 -107.373 70.2255 -116.171 391.225 -26.5184 73.5786 -27.9192 -1132.89 ENERGY: 3540200 6466.3819 12262.9404 5001.4066 261.5231 -113199.1323 1006.9482 1.7787 0.0000 35228.6459 -52969.5075 308.6515 -88198.1534 -52780.2827 309.4024 -12051.4796 -44.4689 455861.0322 22.7166 15.1922 SMD 3540300 -10.4427 -4.64676 -30.3965 0 -0 129.05 PRESSURE: 3540300 -11178.2 -165.416 307.667 -165.416 -11623.1 -155.273 318.88 -165.47 -12671.4 GPRESSURE: 3540300 1029.42 -187.836 259.778 -135.406 563.576 -224.181 152.762 -156.375 -691.065 PRESSAVG: 3540300 709.157 -149.272 79.949 -149.272 318.115 -63.7456 86.6113 -69.0447 -1065.9 GPRESSAVG: 3540300 718.173 -155.451 80.1756 -151.496 325.187 -62.6277 84.5343 -74.0052 -1065.31 ENERGY: 3540300 6399.6878 12189.8058 4964.8317 253.3439 -113554.7575 1504.0742 1.4017 0.0000 35324.0313 -52917.5812 309.4872 -88241.6124 -52730.1254 309.5437 -11824.2411 300.6423 454700.4701 -12.8771 -7.3173 SMD 3540400 -10.4801 -4.44153 -29.9132 0 0 -39.1822 PRESSURE: 3540400 -11255.8 -5.56559 71.5136 -5.56559 -11952.8 -231.354 82.9268 -240.717 -13735.4 GPRESSURE: 3540400 665.303 199.333 82.2855 30.7226 244.307 -210.21 112.445 -331.737 -1623.05 PRESSAVG: 3540400 762.745 -47.4151 40.2773 -47.4151 353.207 -6.12063 53.0209 -16.4025 -1066.72 GPRESSAVG: 3540400 767.072 -52.1465 44.2201 -42.334 353.927 -10.0987 50.5153 -22.6241 -1063.87 ENERGY: 3540400 6425.7717 12218.3639 5012.6063 244.4225 -113184.3113 1097.2388 1.2445 0.0000 35311.3474 -52873.3163 309.3761 -88184.6637 -52683.2294 310.2390 -12314.6626 -237.8126 455377.5346 16.4111 19.0432 SMD 3540500 -10.6385 -4.67379 -30.0983 0 -0 24.7523 PRESSURE: 3540500 -11749.1 -254.103 551.235 -254.103 -12431.8 252.608 555.846 245.253 -14127.1 GPRESSURE: 3540500 289.051 -85.0318 247.931 25.4434 -178.668 118.514 255.34 352.496 -1881.53 PRESSAVG: 3540500 790.283 -21.458 222.989 -21.458 305.149 -3.25357 228.523 -10.4367 -1142.46 GPRESSAVG: 3540500 785.486 -23.9855 220.815 -21.9127 305.109 -6.54868 227.703 3.63064 -1146.1 ENERGY: 3540500 6499.1691 12187.1558 4997.6599 239.7457 -113143.9166 1085.6464 0.8964 0.0000 35226.2892 -52907.3542 308.6308 -88133.6434 -52716.9503 308.9523 -12769.3424 -590.3820 456299.2997 -15.6745 -18.5013 SMD 3540600 -10.2945 -4.79859 -30.1703 0 -0 49.4494 PRESSURE: 3540600 -11252.5 -24.1351 158.055 -24.1351 -11341.3 -63.3491 166.705 -74.2652 -13285.3 GPRESSURE: 3540600 1030.46 -281.336 110.553 77.9648 494.284 30.8733 106.581 99.8519 -892.116 PRESSAVG: 3540600 871.619 -13.483 20.2359 -13.483 387.193 -54.9341 26.0676 -62.1604 -1325 GPRESSAVG: 3540600 872.253 0.434165 36.1763 -16.7603 385.609 -57.2951 17.4868 -66.3756 -1319.2 ENERGY: 3540600 6449.0193 12382.3772 4977.4792 236.5468 -113532.3163 1419.9120 1.4274 0.0000 35206.8168 -52858.7377 308.4602 -88065.5545 -52671.3942 309.7468 -11959.6834 210.8757 454279.1939 -22.0631 -20.4461 SMD 3540700 -10.3129 -4.61093 -30.204 0 -0 60.7958 PRESSURE: 3540700 -11694.4 -213.628 23.7967 -213.628 -11488.3 -12.9697 34.4439 -22.0634 -12641.1 GPRESSURE: 3540700 668.073 -75.9801 -181.407 -73.6461 498.692 -40.4694 -129.473 194.474 -744.438 PRESSAVG: 3540700 768.509 87.5869 -8.16055 87.5869 487.371 52.6447 -0.584797 44.1769 -1317.03 GPRESSAVG: 3540700 772.206 87.1137 -20.5182 92.5935 486.192 53.7769 6.54349 41.2375 -1313.97 ENERGY: 3540700 6507.7068 12157.9202 4971.1914 245.5992 -113364.7802 1394.2650 1.4303 0.0000 35348.4163 -52738.2511 309.7008 -88086.6673 -52553.6067 310.7149 -11941.2465 140.7759 455625.8865 -20.3828 -18.5235 SMD 3540800 -10.3716 -4.74217 -30.0917 0 -0 21.4507 PRESSURE: 3540800 -11993.2 -33.9899 10.5634 -33.9899 -12270.4 -127.385 21.829 -131.983 -13560.9 GPRESSURE: 3540800 573.823 20.7107 -177.029 116.147 193.454 -117.023 -52.5126 63.4361 -1132.68 PRESSAVG: 3540800 777.077 -136.108 2.47037 -136.108 460.823 -62.761 13.1862 -70.6667 -1131.51 GPRESSAVG: 3540800 776.783 -136.963 0.385985 -133.354 462.956 -56.1858 18.4458 -69.4649 -1133.49 ENERGY: 3540800 6552.8703 12270.4925 5008.2550 246.5685 -113537.4429 1354.9286 2.9529 0.0000 35328.1413 -52773.2338 309.5232 -88101.3751 -52586.9207 310.5052 -12608.1776 -121.8018 455714.1374 35.4628 35.4152 SMD 3540900 -10.5476 -5.23908 -30.0068 0 0 -8.40797 PRESSURE: 3540900 -11179.1 -40.7292 126.626 -40.7292 -11685.5 15.1082 140.39 11.9256 -13287.1 GPRESSURE: 3540900 1200.67 177.253 51.0486 105.784 638.985 -76.5911 81.0391 154.842 -904.097 PRESSAVG: 3540900 849.775 -43.249 -34.2047 -43.249 239.844 -37.3683 -19.9306 -42.6232 -1060.35 GPRESSAVG: 3540900 847.328 -44.5829 -28.4734 -43.8434 244.48 -48.0503 -20.9737 -49.9949 -1062.56 ENERGY: 3540900 6410.9588 12337.1171 4964.9044 261.9031 -113681.7591 1524.9212 5.3899 0.0000 35439.4009 -52737.1639 310.4980 -88176.5648 -52550.8435 310.6674 -12050.5878 311.8523 455928.2358 9.7548 9.7486 SMD 3541000 -10.6922 -4.91479 -30.301 0 -0 93.4397 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3541000 -11370 -436.855 107.422 -436.855 -11531.5 -233.265 118.265 -235.803 -13308.7 GPRESSURE: 3541000 722.656 -371.698 -18.0932 -386.702 417.301 -122.072 -55.397 -202.885 -1191.43 PRESSAVG: 3541000 786.272 -1.82927 -73.0574 -1.82927 422.692 -27.2865 -57.4001 -29.0675 -1071.46 GPRESSAVG: 3541000 782.59 -7.82447 -78.9774 -10.9036 415.22 -25.5805 -61.6048 -25.9156 -1076.3 TIMING: 3541000 CPU: 52375, 0.02325/step Wall: 52375, 0.02325/step, 24.0121 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3541000 6437.4885 12177.7700 4962.6121 253.9237 -113278.0554 1231.8517 4.6086 0.0000 35528.9850 -52680.8159 311.2829 -88209.8009 -52494.7496 310.6418 -12070.0865 -17.1586 456457.3578 45.8358 40.5045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3541000 WRITING COORDINATES TO DCD FILE AT STEP 3541000 WRITING COORDINATES TO RESTART FILE AT STEP 3541000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3541000 FINISHED WRITING RESTART VELOCITIES SMD 3541100 -10.5447 -5.21382 -29.9721 0 0 -21.17 PRESSURE: 3541100 -10829.7 -52.8768 -55.797 -52.8768 -11383.9 -83.3456 -45.3357 -81.398 -12903.5 GPRESSURE: 3541100 1371.01 40.4695 -116.128 -38.3014 946.634 15.1933 -123.5 104.736 -706.59 PRESSAVG: 3541100 888.48 -30.1646 -19.6783 -30.1646 364.007 -134.205 -8.45076 -132.833 -1267.66 GPRESSAVG: 3541100 885.82 -27.8571 -5.35191 -23.0711 365.9 -133.557 -1.58205 -124.578 -1265.7 ENERGY: 3541100 6413.5163 12157.1666 5025.4426 253.4256 -113615.1882 1664.8936 2.5298 0.0000 35360.5946 -52737.6191 309.8075 -88098.2137 -52558.6978 310.5783 -11705.6958 537.0167 454749.6902 -5.0571 -4.6611 SMD 3541200 -10.9197 -4.88045 -30.0685 0 -0 11.982 PRESSURE: 3541200 -11333.8 188.614 -346.764 188.614 -12097.9 -102.412 -328.085 -101.054 -13017.5 GPRESSURE: 3541200 866.552 132.481 -123.04 233.123 425.089 -73.8677 -131.889 129.551 -988.261 PRESSAVG: 3541200 805.721 -75.2342 -54.4281 -75.2342 419.14 -41.3551 -37.8673 -40.9953 -1279.39 GPRESSAVG: 3541200 806.227 -74.5951 -66.8349 -73.8837 419.104 -33.9294 -30.3158 -56.3428 -1280.87 ENERGY: 3541200 6437.1482 12332.8353 4969.3174 275.0912 -113420.4872 1405.0022 3.9706 0.0000 35189.5172 -52807.6051 308.3087 -87997.1223 -52627.6756 310.4174 -12149.7713 101.1264 455709.9236 -18.1749 -18.5145 SMD 3541300 -10.7791 -4.8348 -30.2349 0 -0 69.4276 PRESSURE: 3541300 -11206.4 -199.199 22.1038 -199.199 -12204.6 176.202 37.2066 180.289 -13222.2 GPRESSURE: 3541300 810.799 -303.84 -57.5281 -166.483 143.921 -50.4999 -70.1844 232.74 -1098.75 PRESSAVG: 3541300 816.546 -128.286 15.114 -128.286 328.842 -85.9761 31.5725 -83.1586 -1136.32 GPRESSAVG: 3541300 811.956 -126.239 19.4054 -128.166 325.31 -88.2121 18.1484 -71.1526 -1134.38 ENERGY: 3541300 6437.8610 12273.9093 4974.1680 249.5783 -113019.3973 1137.5824 1.6947 0.0000 35226.3890 -52718.2145 308.6317 -87944.6036 -52533.8658 310.1511 -12211.0740 -48.0096 457110.6305 3.0241 0.9608 SMD 3541400 -10.7262 -4.85516 -30.1086 0 -0 25.2342 PRESSURE: 3541400 -11018.6 -396.92 -97.0395 -396.92 -11834.3 -187.026 -81.0264 -189.069 -12944.9 GPRESSURE: 3541400 742.707 -245.05 -176.179 -294.936 323.626 -377.204 -203.741 -257.411 -1016.23 PRESSAVG: 3541400 821.355 -128.992 36.7002 -128.992 322.768 23.5332 52.4326 26.3486 -1114.04 GPRESSAVG: 3541400 825.292 -114.612 22.0132 -132.476 326.536 18.658 54.8886 19.1216 -1115.57 ENERGY: 3541400 6430.4734 12272.4651 4980.5396 257.1766 -113303.3629 1225.0571 1.5608 0.0000 35374.8114 -52761.2790 309.9321 -88136.0903 -52572.7331 309.9942 -11932.6024 16.7020 456477.1066 10.0287 12.0876 SMD 3541500 -10.7925 -4.94104 -30.1833 0 -0 50.8286 PRESSURE: 3541500 -11553.7 -512.595 362.502 -512.595 -11631.7 -197.752 378.954 -201.214 -13189.3 GPRESSURE: 3541500 498.096 -175.236 216.534 -224.039 539.768 -158.113 346.583 -73.9165 -1218.93 PRESSAVG: 3541500 708.343 -135.948 -23.1287 -135.948 383.851 -27.4243 -6.45808 -29.3364 -1073.56 GPRESSAVG: 3541500 715.527 -148.759 -14.0523 -134.649 384.376 -28.0842 -10.286 -15.5144 -1075.59 ENERGY: 3541500 6456.5720 12129.6954 5021.0282 236.9967 -112990.9918 1056.3169 2.6005 0.0000 35312.2085 -52775.5738 309.3836 -88087.7822 -52587.3336 310.8642 -12124.8774 -60.3553 457315.0642 6.2101 8.1057 SMD 3541600 -10.737 -4.99412 -29.8812 0 0 -54.4577 PRESSURE: 3541600 -10974.7 -166.521 207.546 -166.521 -11200.8 170.202 222.052 174.055 -13166.4 GPRESSURE: 3541600 918.862 50.1325 82.5214 40.3669 1017.32 0.736186 141.831 132.282 -1037.91 PRESSAVG: 3541600 718.396 31.3958 -22.631 31.3958 407.575 53.4853 -7.11533 53.8128 -1109.74 GPRESSAVG: 3541600 716.164 35.2548 -8.98992 20.867 402.92 45.4658 -1.58487 44.5714 -1104.31 ENERGY: 3541600 6394.7825 12296.5144 4994.4991 246.0246 -113272.6884 1336.9302 2.1607 0.0000 35197.3528 -52804.4241 308.3773 -88001.7769 -52626.6667 309.1302 -11780.6555 299.4237 457307.0880 5.4093 4.9249 SMD 3541700 -10.7701 -4.9098 -29.6311 0 0 -141.707 PRESSURE: 3541700 -10806.2 16.9413 88.429 16.9413 -11392.9 74.2293 102.116 77.7497 -13453.4 GPRESSURE: 3541700 1061.68 -4.86837 126.203 64.9448 823.599 42.714 106.586 162.993 -1078.09 PRESSAVG: 3541700 780.467 12.528 122.64 12.528 400.91 -19.3591 134.844 -17.9522 -1128.74 GPRESSAVG: 3541700 791.925 -0.681337 108.276 19.8849 410.138 -12.5657 124.276 -18.8947 -1132.6 ENERGY: 3541700 6527.1566 12223.2078 4990.9411 268.7668 -113503.0892 1495.7960 1.4921 0.0000 35247.3827 -52748.3461 308.8156 -87995.7288 -52569.0710 310.1240 -11884.1842 269.0620 456077.7893 17.5439 23.1543 SMD 3541800 -10.2381 -4.95946 -30.0521 0 -0 4.18744 PRESSURE: 3541800 -11537.1 -295.366 -38.1799 -295.366 -11523.1 -203.266 -23.6293 -191.934 -13238.1 GPRESSURE: 3541800 647.976 -94.5707 15.7727 -68.3632 628.45 108.11 192.364 42.438 -948.879 PRESSAVG: 3541800 780.822 -64.0267 72.2402 -64.0267 349.693 -34.3583 86.5196 -28.0885 -1185.83 GPRESSAVG: 3541800 767.405 -54.3113 75.939 -65.1504 354.846 -28.0006 79.1689 -18.7691 -1185.86 ENERGY: 3541800 6465.0925 12312.3286 4991.5176 231.6092 -113201.4542 1225.3896 1.5471 0.0000 35184.6871 -52789.2824 308.2663 -87973.9695 -52608.8005 309.6135 -12099.4393 109.1820 456333.6685 -18.4376 -21.2030 SMD 3541900 -9.91338 -4.65879 -30.0774 0 -0 12.6497 PRESSURE: 3541900 -11464.6 -351.302 109.068 -351.302 -11966 -131.173 115.559 -118.007 -13415.6 GPRESSURE: 3541900 893.41 -255.358 131.655 -325.677 241.609 -59.5612 -83.9795 60.6664 -1123.48 PRESSAVG: 3541900 822.64 -14.2574 53.8312 -14.2574 463.467 33.8052 65.0666 49.919 -1251.24 GPRESSAVG: 3541900 825.334 -12.1331 54.5946 -10.0153 450.634 27.179 81.019 38.4254 -1244.78 ENERGY: 3541900 6383.6384 12301.6109 4996.8354 248.3043 -113381.9206 1315.1085 1.2426 0.0000 35225.7446 -52909.4359 308.6261 -88135.1804 -52718.8455 309.5306 -12282.0746 3.8452 456731.0457 11.6208 10.3978 SMD 3542000 -10.0975 -4.83986 -30.0212 0 0 -7.22113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3542000 -11695.5 -92.1302 35.9281 -92.1302 -12197.4 246.894 47.6563 255.111 -13485.2 GPRESSURE: 3542000 508.971 92.5135 -108.165 -68.2673 170.336 12.6207 -89.9799 319.199 -1393.94 PRESSAVG: 3542000 812.202 -128.355 46.6156 -128.355 358.719 107.668 55.7809 117.376 -1174.34 GPRESSAVG: 3542000 819.313 -121.839 44.5871 -131.565 358.061 100.258 54.4445 110.307 -1177.18 TIMING: 3542000 CPU: 52397.9, 0.0229211/step Wall: 52397.9, 0.0229211/step, 23.666 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3542000 6461.5931 12174.3444 4962.2642 258.3275 -113300.6424 1252.8104 1.6800 0.0000 35264.7570 -52924.8658 308.9679 -88189.6228 -52744.3932 309.6614 -12459.4002 -238.2101 456539.8786 -1.1389 0.0656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3542000 WRITING COORDINATES TO DCD FILE AT STEP 3542000 WRITING COORDINATES TO RESTART FILE AT STEP 3542000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3542000 FINISHED WRITING RESTART VELOCITIES SMD 3542100 -10.3733 -4.80543 -29.9795 0 0 -22.0462 PRESSURE: 3542100 -11004 -158.396 176.684 -158.396 -11871.5 -562.761 189.086 -555.16 -13014.9 GPRESSURE: 3542100 1006.02 -118.008 260.903 199.952 649.429 -361.681 290.711 -153.222 -702.096 PRESSAVG: 3542100 751.98 -103.256 39.5194 -103.256 436.836 -107.138 51.9043 -102.415 -1143.71 GPRESSAVG: 3542100 742.077 -112.301 41.5629 -106.983 443.126 -93.5731 53.4359 -94.7186 -1144.33 ENERGY: 3542100 6325.8679 12267.4457 4997.5131 243.0342 -113515.4087 1330.4825 2.3216 0.0000 35381.8288 -52966.9150 309.9936 -88348.7437 -52779.7843 309.4606 -11963.4774 317.7835 455849.1811 15.0358 13.6231 SMD 3542200 -10.1985 -5.33764 -30.1649 0 -0 41.9935 PRESSURE: 3542200 -11401.5 -351.626 237.606 -351.626 -11839.3 -86.9414 247.912 -84.3168 -13368.9 GPRESSURE: 3542200 842.686 10.9744 353.705 -53.9047 661.027 -94.8991 316.36 6.08336 -1135.13 PRESSAVG: 3542200 848.882 -26.1195 73.4376 -26.1195 363.836 -53.7974 85.2119 -46.1416 -1241.22 GPRESSAVG: 3542200 858.5 -20.0647 67.5103 -19.097 353.275 -53.0606 90.5575 -46.8516 -1235.15 ENERGY: 3542200 6411.5357 12253.8779 4943.8420 231.2692 -113589.3625 1539.6780 1.6214 0.0000 35179.0286 -53028.5098 308.2168 -88207.5384 -52844.4394 309.4020 -12203.2749 122.8603 456059.5211 -9.5022 -7.7919 SMD 3542300 -9.98204 -5.10493 -29.8021 0 0 -84.3962 PRESSURE: 3542300 -10897.6 97.4474 -235.621 97.4474 -11444.4 66.3397 -233.503 55.4099 -13789.1 GPRESSURE: 3542300 928.504 242.543 -190.19 262.883 721.425 -2.00087 -151.569 106.676 -1448.91 PRESSAVG: 3542300 867.273 -7.25926 -13.121 -7.25926 377.746 -48.9044 -7.26404 -51.3064 -1219.59 GPRESSAVG: 3542300 865.465 -13.3327 -11.501 -11.3917 377.119 -56.4746 -7.6979 -49.6401 -1226.69 ENERGY: 3542300 6413.1421 12217.1311 5016.5908 230.4476 -113592.0798 1374.9413 1.6925 0.0000 35372.1072 -52966.0271 309.9084 -88338.1343 -52774.0692 309.2244 -12043.6931 67.0072 455985.1833 8.4767 5.2982 SMD 3542400 -10.2153 -5.19775 -29.9204 0 0 -43.6468 PRESSURE: 3542400 -11087.5 -157.014 -440.688 -157.014 -11557.6 -173.664 -442.828 -182.072 -13344.6 GPRESSURE: 3542400 1040.19 -70.9775 -274.454 86.847 654.537 -147.446 -342.17 -1.94498 -1149.18 PRESSAVG: 3542400 768.178 -6.98265 -110.938 -6.98265 505.045 -9.0875 -110.38 -19.7811 -1248.78 GPRESSAVG: 3542400 769.155 -7.4975 -117.129 -20.9328 510.839 -1.38143 -114.875 -21.9366 -1248.77 ENERGY: 3542400 6426.4989 12250.8285 4970.7042 249.2342 -113428.3922 1268.0856 1.2423 0.0000 35271.7624 -52990.0362 309.0292 -88261.7986 -52811.0906 309.4092 -11996.5550 181.8500 455227.0649 8.1483 10.4064 SMD 3542500 -10.2103 -4.96693 -29.9675 0 0 -27.6024 PRESSURE: 3542500 -11656.1 -117.315 -565.116 -117.315 -11679.5 19.2653 -561.059 25.5461 -13241.8 GPRESSURE: 3542500 792.477 89.1508 -330.732 108.64 408.491 24.1138 -279.31 50.7836 -1297.95 PRESSAVG: 3542500 725.763 21.7517 -237.296 21.7517 393.015 -107.039 -235.445 -107.337 -1167.51 GPRESSAVG: 3542500 730.998 23.224 -224.57 37.6339 392.472 -109.099 -234.854 -96.8481 -1176.16 ENERGY: 3542500 6363.8455 12263.7002 4980.5985 233.3847 -113211.5182 1236.7591 1.3735 0.0000 35149.6199 -52982.2369 307.9591 -88131.8568 -52792.4413 308.9610 -12192.4824 -32.3266 456468.1903 -16.2430 -17.5619 SMD 3542600 -10.0304 -5.13234 -29.9073 0 0 -48.8726 PRESSURE: 3542600 -11512.3 -82.6998 -249.754 -82.6998 -11383 -251.333 -247.631 -253.618 -13079.4 GPRESSURE: 3542600 1131.6 -9.73194 -64.5476 -56.3867 1025.34 -295.347 -157.458 -256.774 -1068.42 PRESSAVG: 3542600 792.355 -36.0815 -61.7928 -36.0815 417.076 -149.799 -57.1804 -146.873 -1229.1 GPRESSAVG: 3542600 784.225 -31.5889 -68.6728 -31.8687 411.462 -143.443 -51.1584 -150.169 -1220.45 ENERGY: 3542600 6475.8460 12113.0616 5022.5040 238.9032 -113474.3725 1312.1172 1.3393 0.0000 35239.1256 -53071.4755 308.7433 -88310.6011 -52890.6067 308.7724 -11991.5687 362.8394 455211.1910 -6.5555 -8.2559 SMD 3542700 -9.69969 -5.25422 -30.4584 0 -0 142.219 PRESSURE: 3542700 -11729.6 -360.498 -168.659 -360.498 -12373.4 78.4728 -167.586 89.0537 -13695.5 GPRESSURE: 3542700 644.363 -261.72 -106.971 -169.355 -7.4798 151.282 -99.6219 237.685 -1388.38 PRESSAVG: 3542700 775.128 -95.1131 -144.337 -95.1131 434.259 -66.4792 -143.3 -64.59 -1200.17 GPRESSAVG: 3542700 774.647 -112.411 -141.612 -85.0601 442.764 -70.0581 -159.219 -69.1985 -1193.9 ENERGY: 3542700 6475.8428 12364.0548 4997.5564 231.8412 -113541.0038 1151.8929 1.8141 0.0000 35291.3848 -53026.6168 309.2012 -88318.0016 -52841.7461 310.1368 -12599.5155 -250.5002 455906.2282 3.0727 7.8365 SMD 3542800 -10.006 -5.0749 -30.1984 0 -0 51.5686 PRESSURE: 3542800 -11589.6 -79.6922 86.3623 -79.6922 -11710.3 -121.146 90.8819 -113.437 -13204.4 GPRESSURE: 3542800 654.373 200.239 58.551 134.392 348.321 65.58 -197.074 -15.1213 -1222.08 PRESSAVG: 3542800 671.338 -76.039 -25.772 -76.039 563.979 -71.8681 -24.4107 -60.8506 -1148.6 GPRESSAVG: 3542800 669.334 -70.6777 -22.8783 -94.7486 563.122 -67.5528 -11.1416 -60.1938 -1160.42 ENERGY: 3542800 6383.7683 12354.3052 5010.2042 233.5447 -113529.3771 1305.7673 1.7728 0.0000 35230.6160 -53009.3984 308.6687 -88240.0145 -52817.1485 310.3206 -12168.0882 -73.1286 455893.6199 28.9072 24.0129 SMD 3542900 -9.87157 -4.91162 -29.7641 0 0 -99.652 PRESSURE: 3542900 -11626.4 -193.711 -183.43 -193.711 -11763.8 48.3169 -173.554 60.7546 -13374.2 GPRESSURE: 3542900 709.379 50.4776 49.3179 -10.8419 366.387 67.169 -57.5402 74.7056 -1254.39 PRESSAVG: 3542900 613.64 -39.917 -88.474 -39.917 490.102 75.8819 -80.0428 84.6258 -1131.2 GPRESSAVG: 3542900 609.849 -31.5337 -99.4802 -44.1977 491.927 62.6469 -80.0646 84.4294 -1122.52 ENERGY: 3542900 6472.3720 12182.8848 5043.3453 255.3379 -113297.7482 1086.9475 1.0730 0.0000 35286.5828 -52969.2047 309.1591 -88255.7875 -52780.9361 308.7184 -12254.7911 -59.5410 456055.9446 -9.1511 -6.9152 SMD 3543000 -9.84235 -4.90874 -30.4001 0 -0 120.937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3543000 -11897.1 -36.4897 -82.0708 -36.4897 -12165.3 177.574 -77.902 187.631 -13225.2 GPRESSURE: 3543000 445.673 -33.069 -0.308573 -95.7259 442.216 99.4145 -166.69 53.3895 -1201.55 PRESSAVG: 3543000 664.148 96.4103 -101.659 96.4103 488.716 5.16032 -97.3536 16.4919 -1126.77 GPRESSAVG: 3543000 672.186 96.2332 -81.7191 93.0712 485.862 7.60058 -106.894 16.5727 -1129.89 TIMING: 3543000 CPU: 52420.8, 0.0229061/step Wall: 52420.8, 0.0229061/step, 23.6442 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3543000 6458.0903 12252.3667 5022.4709 251.0092 -113322.9326 1074.5009 1.0646 0.0000 35240.1289 -53023.3012 308.7521 -88263.4300 -52836.4743 309.2230 -12429.1812 -104.5546 454985.7881 8.6977 9.3843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3543000 WRITING COORDINATES TO DCD FILE AT STEP 3543000 WRITING COORDINATES TO RESTART FILE AT STEP 3543000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3543000 FINISHED WRITING RESTART VELOCITIES SMD 3543100 -9.86882 -5.58118 -30.1093 0 -0 19.5632 PRESSURE: 3543100 -11708.2 104.331 179.212 104.331 -12610 143.031 181.929 140.278 -13193 GPRESSURE: 3543100 509.392 111.626 19.28 -146.755 -104 173.861 57.0171 -16.1384 -1187.17 PRESSAVG: 3543100 709.79 -80.5744 -44.0273 -80.5744 398.954 -45.1941 -41.8153 -43.66 -1117.43 GPRESSAVG: 3543100 703.852 -80.3479 -63.3945 -69.0311 406.726 -39.1742 -26.0078 -40.0946 -1127.38 ENERGY: 3543100 6451.0350 12255.2929 5015.7652 236.8821 -113141.2185 1019.2855 0.9186 0.0000 35139.8801 -53022.1592 307.8738 -88162.0393 -52835.1777 309.8467 -12503.7148 -260.5915 455297.0666 -2.8938 -5.5999 SMD 3543200 -9.53278 -5.00429 -29.9541 0 0 -34.6949 PRESSURE: 3543200 -11122.7 213.864 53.2267 213.864 -11833.8 -73.453 58.4947 -83.4453 -12327.5 GPRESSURE: 3543200 962.011 166.812 146.44 -4.33607 533.385 -133.888 37.8973 93.9365 -219.842 PRESSAVG: 3543200 680.671 -2.64586 -42.3864 -2.64586 391.616 -13.6143 -36.6359 -22.4556 -1083.77 GPRESSAVG: 3543200 680.386 -7.38084 -28.2329 -3.68121 383.664 -24.3378 -50.7003 -20.2093 -1073.49 ENERGY: 3543200 6434.1731 12150.7200 4970.6160 272.6890 -113348.1717 1216.8174 0.5009 0.0000 35144.8650 -53157.7905 307.9174 -88302.6554 -52979.5535 309.9907 -11761.3451 425.1849 454441.7149 -3.8262 -3.1460 LDB: ============= START OF LOAD BALANCING ============== 52433.1 LDB: ============== END OF LOAD BALANCING =============== 52433.1 SMD 3543300 -9.93299 -5.16583 -29.6911 0 0 -126.402 PRESSURE: 3543300 -12015.5 -202.232 -148.892 -202.232 -12405.3 -270.282 -141.866 -284.781 -13203.1 GPRESSURE: 3543300 -97.1133 -126.079 -86.9262 -127.068 -128.897 -233.358 0.527374 -276.017 -1288.47 PRESSAVG: 3543300 747.005 15.1505 1.34167 15.1505 307.045 -102.231 5.60744 -113.494 -1010.94 GPRESSAVG: 3543300 744.25 8.42372 -5.09139 18.0315 302.836 -94.1195 1.90618 -117.208 -1012.63 ENERGY: 3543300 6506.6173 12276.4418 5013.5578 240.5164 -113274.6226 998.2897 1.2122 0.0000 35174.8318 -53063.1555 308.1800 -88237.9873 -52876.8812 309.5388 -12541.2873 -504.8252 455956.2659 14.3683 11.4842 LDB: ============= START OF LOAD BALANCING ============== 52435.3 LDB: TIME 52435.3 LOAD: AVG 1.5042 MAX 1.53791 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22309 LDB: TIME 52435.3 LOAD: AVG 1.5042 MAX 1.53791 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22309 LDB: ============== END OF LOAD BALANCING =============== 52435.3 SMD 3543400 -9.65294 -4.82559 -29.8806 0 0 -60.9314 PRESSURE: 3543400 -11214.1 -490.767 107.73 -490.767 -12063.4 225.712 117.123 218.686 -13126.9 GPRESSURE: 3543400 797.016 -277.992 71.8276 -219.816 73.2357 148.221 286.711 120.178 -1006.94 PRESSAVG: 3543400 722.802 -43.4509 -8.86322 -43.4509 332.292 -19.0157 -2.96203 -32.5849 -1037.25 GPRESSAVG: 3543400 731.24 -31.5996 -0.0315262 -46.7652 339.887 -17.3421 6.05194 -33.5968 -1043 ENERGY: 3543400 6316.1069 12374.8229 4977.8690 237.8721 -113466.8463 1179.0525 1.3291 0.0000 35256.2433 -53123.5506 308.8933 -88379.7939 -52934.9784 309.4908 -12134.8285 -45.5618 455327.6517 5.9483 9.3746 SMD 3543500 -9.79289 -4.85807 -29.9302 0 0 -44.0612 PRESSURE: 3543500 -11285.2 -271.931 -168.331 -271.931 -11586.9 -194.067 -163.141 -193.541 -13570.7 GPRESSURE: 3543500 557.944 108.798 -151.279 18.2373 322.424 -161.586 -203.471 -59.491 -1448.12 PRESSAVG: 3543500 730.334 -127.328 -106.942 -127.328 302.241 -73.5412 -97.7167 -78.7464 -1106.38 GPRESSAVG: 3543500 730.169 -132.956 -109.212 -120.765 301.964 -68.5868 -92.4074 -87.8154 -1101.49 ENERGY: 3543500 6282.3713 12338.0266 5004.9440 245.8802 -113124.3071 941.3515 0.6990 0.0000 35219.6416 -53091.3929 308.5726 -88311.0345 -52904.2979 308.9876 -12147.5870 -189.2507 456126.5084 -24.6023 -23.1189 SMD 3543600 -9.80015 -5.16029 -30.1734 0 -0 40.0901 PRESSURE: 3543600 -11656.4 -139.196 -65.7393 -139.196 -11888.6 125.299 -59.7255 120.04 -13165.7 GPRESSURE: 3543600 475.483 251.544 -100.938 159.766 293.231 92.2189 -95.6267 -3.67777 -1092.52 PRESSAVG: 3543600 746.864 45.7292 5.71303 45.7292 406.616 18.5412 11.5207 15.2601 -1183.4 GPRESSAVG: 3543600 743.974 48.2241 -6.86636 43.628 417.514 9.28284 7.14142 25.3267 -1186.26 ENERGY: 3543600 6423.4220 12109.0874 5060.7318 257.4559 -113247.4605 1101.1104 0.8408 0.0000 35094.2569 -53200.5553 307.4741 -88294.8122 -53018.7141 308.2729 -12236.8989 -107.9342 456003.0473 -9.9740 -8.2577 SMD 3543700 -9.28867 -4.56161 -30.0315 0 0 -9.56981 PRESSURE: 3543700 -11105.1 -365.904 -519.642 -365.904 -12030.1 -192.113 -513.133 -198.445 -13224.4 GPRESSURE: 3543700 1225.26 -115.054 -433.541 -124.705 545.997 -18.9715 -335.135 -94.4349 -863.451 PRESSAVG: 3543700 784.328 22.1633 -96.4798 22.1633 340.09 21.9367 -89.6761 17.506 -1188.75 GPRESSAVG: 3543700 780.692 22.616 -84.1904 23.1748 337.256 21.837 -95.7967 24.3038 -1185.19 ENERGY: 3543700 6313.6775 12211.8415 5007.0433 232.7825 -113538.2278 1335.4710 1.1357 0.0000 35264.1544 -53172.1221 308.9626 -88436.2764 -52980.5373 308.5998 -12119.8488 302.6018 455537.1144 -21.4424 -22.4140 SMD 3543800 -9.61253 -4.30448 -29.925 0 0 -46.9062 PRESSURE: 3543800 -11075.3 12.0264 -138.431 12.0264 -11913 228.203 -130.221 220.212 -13163.1 GPRESSURE: 3543800 1137.21 162.378 147.304 64.518 559.741 296.117 115.159 142.168 -1436.05 PRESSAVG: 3543800 855.161 -12.7003 -39.9333 -12.7003 357.533 93.8321 -33.8249 89.0644 -1189.82 GPRESSAVG: 3543800 858.54 -14.0636 -45.0828 -11.7116 348.543 95.6071 -36.3872 80.3899 -1195.5 ENERGY: 3543800 6447.2939 12265.6350 5010.9348 250.5897 -113413.5921 1274.1706 1.0200 0.0000 35042.1346 -53121.8137 307.0174 -88163.9483 -52936.1935 308.8163 -12050.4470 86.9661 455844.5867 7.6252 3.8614 SMD 3543900 -10.188 -5.31998 -29.978 0 0 -28.8479 PRESSURE: 3543900 -11559.7 178.946 320.799 178.946 -12484.4 -154.512 332.12 -154.521 -13151.7 GPRESSURE: 3543900 476.222 94.9781 342.165 172.142 -197.457 -179.861 226.978 4.8212 -1456.77 PRESSAVG: 3543900 844.849 -16.9407 -9.89103 -16.9407 330.687 -0.851458 1.04117 -5.68051 -1202.75 GPRESSAVG: 3543900 835.278 -14.4624 -9.06343 -21.0099 332.469 -2.58517 3.97107 -0.741291 -1198.05 ENERGY: 3543900 6411.5887 12208.5870 5016.1127 240.0086 -113380.1837 1155.7352 0.9989 0.0000 35333.4506 -53013.7020 309.5697 -88347.1526 -52824.7852 309.8468 -12398.6082 -392.6678 455943.1341 -9.0725 -10.1009 SMD 3544000 -9.75484 -4.63743 -29.9289 0 0 -46.25 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3544000 -11348.4 -78.1571 -8.00632 -78.1571 -11940.6 -170.044 -3.0717 -178.161 -13014 GPRESSURE: 3544000 806.506 -4.05703 -74.464 -136.277 210.158 8.35923 149.71 -33.0545 -955.43 PRESSAVG: 3544000 889.164 115.374 157.086 115.374 266.382 18.1228 161.724 16.1835 -1166.17 GPRESSAVG: 3544000 893.896 109.8 154.893 114.687 265.858 18.2886 158.961 17.4823 -1167.29 TIMING: 3544000 CPU: 52443.8, 0.0229799/step Wall: 52443.8, 0.0229799/step, 23.714 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3544000 6391.5934 12281.7085 4957.8731 247.5587 -113188.3015 1124.1317 0.7475 0.0000 35155.2018 -53029.4868 308.0080 -88184.6886 -52839.5014 308.8370 -12100.9745 20.4114 456016.3633 -3.5414 -2.5120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3544000 WRITING COORDINATES TO DCD FILE AT STEP 3544000 WRITING COORDINATES TO RESTART FILE AT STEP 3544000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3544000 FINISHED WRITING RESTART VELOCITIES SMD 3544100 -9.96106 -4.8156 -30.3793 0 -0 109.87 PRESSURE: 3544100 -11346.4 -201.672 -519.858 -201.672 -11810.3 274.401 -511.949 278.909 -13055.6 GPRESSURE: 3544100 796.556 -342.039 -350.483 9.22544 295.986 114.32 -317.103 290.259 -1020.79 PRESSAVG: 3544100 687.873 53.191 -27.4698 53.191 264.964 105.535 -22.1518 107.023 -1032.03 GPRESSAVG: 3544100 685.231 52.0312 -18.531 58.5315 265.757 107.994 -10.8575 99.2251 -1019.56 ENERGY: 3544100 6489.1209 12365.4854 5014.9534 259.4445 -113675.3107 1440.2339 2.0947 0.0000 35075.8267 -53028.1512 307.3126 -88103.9779 -52847.2409 309.2094 -12070.7707 23.9162 455707.1763 -26.3972 -22.8583 SMD 3544200 -10.2507 -4.94612 -30.2449 0 -0 62.8515 PRESSURE: 3544200 -11218.1 128.222 -319.042 128.222 -11986.8 -115.634 -309.884 -116.702 -14031.2 GPRESSURE: 3544200 874.925 63.9244 -269.813 51.1981 296.653 -178.241 -261.995 -162.186 -1751.64 PRESSAVG: 3544200 798.191 27.7374 -52.8412 27.7374 460.357 39.208 -44.0963 42.4479 -1233.28 GPRESSAVG: 3544200 809.52 29.6851 -69.8833 29.2414 459.834 40.7601 -43.8021 35.4437 -1238.13 ENERGY: 3544200 6513.0060 12342.7879 4998.3612 239.0910 -113469.6235 1246.0689 2.3488 0.0000 35134.8801 -52993.0796 307.8300 -88127.9596 -52813.1396 310.2079 -12412.0316 -193.3529 455972.8276 8.4229 10.4096 SMD 3544300 -9.84342 -5.02502 -30.2633 0 -0 68.889 PRESSURE: 3544300 -11992.6 191.102 -237.165 191.102 -12486.3 -227.485 -227.146 -233.142 -14008 GPRESSURE: 3544300 160.1 22.0134 -418.187 138.466 57.7907 -142.66 -105.835 -181.83 -1497.78 PRESSAVG: 3544300 730.202 43.6463 -8.20874 43.6463 410.626 -65.1374 -0.688331 -67.4789 -1129.78 GPRESSAVG: 3544300 733.006 46.7636 -1.46065 37.3815 416.852 -76.5923 -4.32479 -43.9181 -1131.94 ENERGY: 3544300 6446.3499 12354.1000 5015.7257 250.0789 -113175.8244 1010.1755 1.7441 0.0000 35111.8896 -52985.7608 307.6285 -88097.6504 -52793.4708 309.5142 -12828.9591 -426.6288 456769.6545 3.6814 5.9740 SMD 3544400 -10.1438 -5.10178 -30.2725 0 -0 71.722 PRESSURE: 3544400 -11872.3 -318.697 112.825 -318.697 -12051.2 187.563 115.648 180.863 -13442.6 GPRESSURE: 3544400 624.901 -76.7546 116.216 55.8819 325.527 137.202 22.0537 152.556 -1030.56 PRESSAVG: 3544400 694.549 4.72219 19.8066 4.72219 388.548 -128.238 27.4301 -134.795 -1169.51 GPRESSAVG: 3544400 692.095 5.81519 22.8101 8.62812 375.694 -119.188 25.081 -162.528 -1176.34 ENERGY: 3544400 6424.2771 12251.9274 5048.3236 246.3955 -113413.9840 1089.6664 2.0572 0.0000 35330.9487 -53020.3880 309.5478 -88351.3367 -52826.2593 309.3262 -12455.3912 -26.7092 456368.5313 -28.8058 -36.1852 SMD 3544500 -9.97272 -4.81509 -29.7252 0 0 -118.754 PRESSURE: 3544500 -12470.3 -122.574 232.229 -122.574 -11588 -175.75 235.52 -178.818 -13857.4 GPRESSURE: 3544500 205.704 -145.752 -16.8309 -52.8797 644.943 -46.8995 146.955 -185.971 -1700.24 PRESSAVG: 3544500 668.162 -46.6957 52.5458 -46.6957 551.561 15.5515 56.5773 5.68113 -1133.35 GPRESSAVG: 3544500 660.278 -41.4786 50.2863 -47.1573 549.122 26.8415 69.256 22.9298 -1139.59 ENERGY: 3544500 6326.1504 12213.8225 5038.2004 282.0554 -113245.1852 1131.6571 1.5165 0.0000 35135.2494 -53116.5335 307.8332 -88251.7829 -52921.5061 309.4621 -12638.5634 -283.1989 456564.6223 28.7903 23.2692 SMD 3544600 -9.75461 -4.94639 -30.5558 0 -0 169.454 PRESSURE: 3544600 -11441 -125.925 156.496 -125.925 -11084.8 216.447 157.59 216.731 -13336.2 GPRESSURE: 3544600 887.577 -380.273 10.2615 -260.314 885.097 -38.5116 -42.7687 -3.02987 -1098.64 PRESSAVG: 3544600 672.862 -82.5967 81.056 -82.5967 367.573 41.2429 83.4687 44.3622 -1066.85 GPRESSAVG: 3544600 668.678 -96.2483 77.2486 -80.2109 372.657 27.806 67.2987 29.2605 -1062.2 ENERGY: 3544600 6432.4102 12349.4433 5006.9823 262.2164 -113572.5622 1300.9767 1.2705 0.0000 35120.2603 -53099.0024 307.7019 -88219.2627 -52915.9358 308.7335 -11953.9961 224.6796 455877.8097 -8.8039 -6.9548 SMD 3544700 -9.70149 -5.02102 -30.2871 0 -0 75.7842 PRESSURE: 3544700 -11254.8 16.7691 106.627 16.7691 -11529.3 -223.053 104.926 -224.342 -13292.5 GPRESSURE: 3544700 871.202 -144.996 117.424 39.989 549.942 -274.368 118.862 -305.279 -1199.42 PRESSAVG: 3544700 731.444 -130.364 121.133 -130.364 423.365 -28.4107 119.412 -26.1679 -1252.99 GPRESSAVG: 3544700 734.264 -116.989 129.846 -131.845 422.854 -30.3241 126.695 -19.131 -1247.21 ENERGY: 3544700 6276.8530 12088.3565 5026.7985 245.7353 -113432.0850 1314.6883 0.9283 0.0000 35306.4523 -53172.2730 309.3332 -88478.7253 -52983.9005 308.8250 -12025.5231 73.9082 455540.3375 -32.7261 -30.0305 SMD 3544800 -10.09 -4.45261 -30.2192 0 -0 51.8314 PRESSURE: 3544800 -11453.2 1.4094 120.802 1.4094 -11657.8 -63.9752 129.54 -67.0151 -13387.9 GPRESSURE: 3544800 764.007 -24.1765 161.869 -21.2616 443.677 15.9367 239.834 -18.2569 -1349.3 PRESSAVG: 3544800 832.85 73.7004 144.802 73.7004 398.236 -58.8463 147.97 -61.1167 -1170.01 GPRESSAVG: 3544800 842.88 68.7279 137.359 63.0836 396.474 -49.7503 142.962 -58.6848 -1176.81 ENERGY: 3544800 6388.3934 12116.6548 4998.9469 245.7407 -113547.4645 1416.1443 1.2946 0.0000 35188.9533 -53191.3364 308.3037 -88380.2897 -53005.0659 309.1081 -12166.2961 -47.2067 455256.0162 20.3581 20.8473 SMD 3544900 -9.80179 -4.70493 -30.0968 0 -0 8.94611 PRESSURE: 3544900 -11359.1 -227.287 -93.3381 -227.287 -11792.9 10.6403 -82.9071 0.867613 -13450.7 GPRESSURE: 3544900 683.529 -205.548 17.1389 -315.762 257.21 55.3351 -25.0052 228.131 -1373.34 PRESSAVG: 3544900 776.581 -10.3519 140.018 -10.3519 404.693 32.9738 150.766 29.5256 -1215.48 GPRESSAVG: 3544900 770.163 -3.45299 146.85 -10.2389 405.675 26.5381 145.176 29.0189 -1205.35 ENERGY: 3544900 6386.0292 12257.3121 5077.8439 250.1988 -113494.7189 1253.8330 1.7576 0.0000 35122.4073 -53145.3370 307.7207 -88267.7443 -52958.0653 308.2724 -12200.9215 -144.2012 456180.3407 -11.4009 -9.8380 SMD 3545000 -9.73721 -5.26061 -30.434 0 -0 125.754 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3545000 -11786.9 272.633 -27.0897 272.633 -12681.6 -272.484 -22.6465 -283.676 -13327.1 GPRESSURE: 3545000 553.013 67.8818 50.6523 52.3445 -112.167 -168.708 -52.4679 -113.198 -1263.09 PRESSAVG: 3545000 805.115 16.0432 37.9878 16.0432 372.09 -11.4817 43.8274 -23.677 -1181.3 GPRESSAVG: 3545000 807.772 3.45865 32.3266 16.5973 380.002 -8.89149 56.1994 -9.7779 -1187.83 TIMING: 3545000 CPU: 52466.7, 0.022902/step Wall: 52466.7, 0.022902/step, 23.6272 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3545000 6483.8320 12181.9000 4982.8490 245.7628 -113294.0423 1051.0852 1.8768 0.0000 35182.8265 -53163.9100 308.2500 -88346.7365 -52980.3816 308.5044 -12598.5568 -274.0821 456397.8525 -1.3653 -0.0189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3545000 WRITING COORDINATES TO DCD FILE AT STEP 3545000 WRITING COORDINATES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART VELOCITIES SMD 3545100 -9.8678 -5.05639 -30.2537 0 -0 62.7604 PRESSURE: 3545100 -11615.4 -289.612 133.49 -289.612 -11232.9 -268.723 134.004 -277.172 -13027.3 GPRESSURE: 3545100 1146.25 -91.1493 59.8193 -15.8513 1204.01 -90.6804 253.36 -244.689 -645.957 PRESSAVG: 3545100 735.957 -137.051 168.111 -137.051 492.783 -57.9191 171.503 -63.8524 -1252.49 GPRESSAVG: 3545100 740.242 -122.137 173.024 -135.96 479.998 -61.7809 158.832 -75.1862 -1251.3 ENERGY: 3545100 6331.3759 12154.8088 4955.6836 266.3727 -113462.4115 1500.3331 2.9984 0.0000 35080.2023 -53170.6366 307.3509 -88250.8390 -52992.6973 308.2812 -11958.5553 568.1024 455642.0311 -7.9165 -10.3528 SMD 3545200 -9.99334 -5.03993 -30.4089 0 -0 116.358 PRESSURE: 3545200 -11829.4 -127.802 141.273 -127.802 -12085.5 -174.767 144.093 -167.654 -13602.9 GPRESSURE: 3545200 439.15 -40.0154 31.1254 1.10818 95.6465 -153.145 -136.563 -84.8665 -1545.9 PRESSAVG: 3545200 706.217 -56.5796 129.925 -56.5796 436.425 -48.4299 130.41 -46.8741 -1081.22 GPRESSAVG: 3545200 690.336 -73.605 125.418 -45.176 437.94 -37.6112 132.622 -47.9521 -1080.55 ENERGY: 3545200 6401.2403 12247.6437 4976.9627 252.9690 -113163.6373 985.3596 2.2565 0.0000 35226.2553 -53070.9502 308.6305 -88297.2055 -52885.7758 309.1226 -12505.9496 -337.0329 457641.6982 20.4734 15.9093 SMD 3545300 -9.18207 -5.08485 -30.2578 -0 -0 63.5106 PRESSURE: 3545300 -10886 -247.997 54.7654 -247.997 -12187.1 133.723 56.3194 126.386 -13257.6 GPRESSURE: 3545300 838.49 114.719 -122.715 47.3906 -257.76 99.1257 90.1947 130.274 -1444.21 PRESSAVG: 3545300 803.673 -61.7586 121.557 -61.7586 269.109 -66.9324 123.833 -65.8365 -1119.77 GPRESSAVG: 3545300 807.702 -52.7255 112.507 -66.7008 273.741 -76.7886 134.357 -67.1524 -1126.77 ENERGY: 3545300 6412.6366 12150.9686 4981.0893 249.8843 -113306.8198 1235.6223 2.1885 0.0000 35166.1962 -53108.2340 308.1043 -88274.4302 -52920.5582 308.7590 -12110.2305 -287.8258 457378.4257 -15.6639 -15.1085 SMD 3545400 -9.52822 -5.46132 -30.5304 -0 -0 157.847 PRESSURE: 3545400 -11206.6 261.645 127.341 261.645 -11816.2 -26.2372 129.21 -40.1125 -13083.9 GPRESSURE: 3545400 735.744 193.969 156.349 151.241 146.931 -103.098 130.761 -125.812 -1208.11 PRESSAVG: 3545400 828.195 -9.95537 156.709 -9.95537 242.045 -14.0172 158.626 -22.7289 -1131.25 GPRESSAVG: 3545400 837.559 -11.5408 163.241 -12.3558 238.874 -10.669 157.37 -21.7662 -1119.19 ENERGY: 3545400 6505.3866 12055.4926 4966.9754 240.3957 -113225.0900 1025.3460 1.5821 0.0000 35261.4088 -53168.5028 308.9385 -88429.9116 -52987.6192 308.6010 -12035.5450 -108.4800 457930.5176 -20.3351 -14.2513 SMD 3545500 -9.13499 -5.21056 -30.4021 -0 -0 112.939 PRESSURE: 3545500 -11319.4 87.1839 -7.5803 87.1839 -11629.8 -146.281 -3.4334 -157.621 -13139.6 GPRESSURE: 3545500 558.944 243.369 -57.7991 56.1074 219.883 -132.46 -68.5191 -165.541 -1216.73 PRESSAVG: 3545500 898.439 78.2221 6.97709 78.2221 239.687 37.7053 10.2453 23.6833 -1035.78 GPRESSAVG: 3545500 901.878 78.3792 11.9841 65.1622 243.123 34.2649 5.92545 27.7078 -1047.95 ENERGY: 3545500 6422.2574 12056.6878 4913.0004 244.0644 -113179.7805 1227.9977 2.9296 0.0000 35173.0758 -53139.7672 308.1646 -88312.8430 -52958.7308 308.9363 -12029.5898 -145.9668 457769.2915 34.1155 32.3513 SMD 3545600 -9.58402 -4.95874 -30.2967 0 -0 75.9617 PRESSURE: 3545600 -11006.6 -98.4847 575.133 -98.4847 -12005.6 -123.431 577.396 -129.189 -12955.1 GPRESSURE: 3545600 993.675 -39.3527 189.041 -129.448 240.089 -56.3801 214.134 122.271 -790.646 PRESSAVG: 3545600 827.014 16.961 121.567 16.961 177.257 19.9826 125.576 10.6119 -1155.58 GPRESSAVG: 3545600 817.984 3.60858 117.542 31.6266 183.333 17.9608 126.177 13.1053 -1150.06 ENERGY: 3545600 6360.8653 12094.2362 4934.1726 238.8937 -113535.2489 1374.6705 2.1529 0.0000 35369.8064 -53160.4513 309.8882 -88530.2576 -52977.9543 308.1569 -11989.1164 147.7062 456621.3073 -50.4377 -49.5804 SMD 3545700 -10.1845 -5.06964 -30.1383 0 -0 20.6038 PRESSURE: 3545700 -11287.8 -187.106 731.711 -187.106 -11175.7 -3.10875 733.451 -4.51534 -13370.8 GPRESSURE: 3545700 1073.71 -46.9822 475.948 -152.094 887.654 -29.3029 628.769 -39.2898 -737.493 PRESSAVG: 3545700 788.12 100.057 160.932 100.057 359.227 -9.19862 161.435 -11.3221 -1126.22 GPRESSAVG: 3545700 792.274 108.138 165.527 98.9913 363.675 -0.673555 167.182 -13.7926 -1119.6 ENERGY: 3545700 6443.7320 12115.4346 4954.7322 257.7143 -113539.2294 1426.1724 1.6495 0.0000 35076.2018 -53263.5925 307.3159 -88339.7943 -53080.7668 308.3896 -11944.7549 407.9554 456192.0563 7.0408 12.1166 SMD 3545800 -10.0041 -5.02734 -30.079 0 0 -0.36214 PRESSURE: 3545800 -11666.2 -106.83 178.047 -106.83 -12461.2 361.64 179.754 342.731 -13494.7 GPRESSURE: 3545800 687.111 -92.472 176.076 -92.8257 -59.2505 201.328 240.503 345.247 -1172.7 PRESSAVG: 3545800 859.502 61.373 174.072 61.373 220.719 144.827 176.538 134.923 -1076.95 GPRESSAVG: 3545800 855.208 61.6222 176.62 58.2395 222.802 133.684 180.54 129.674 -1085.46 ENERGY: 3545800 6411.6147 12234.9142 4961.3588 239.1508 -113525.1240 1284.9751 1.8419 0.0000 35240.4038 -53150.8648 308.7545 -88391.2685 -52967.0785 309.3439 -12540.7003 -181.6146 457471.2183 1.0913 -2.4848 SMD 3545900 -9.91031 -5.27014 -30.4302 0 -0 121.298 PRESSURE: 3545900 -11692.7 -107.773 -27.5444 -107.773 -12358.3 -60.9972 -21.3772 -80.1223 -13131.2 GPRESSURE: 3545900 603.881 -40.7924 -209.552 84.2314 318.826 -48.9682 197.274 34.3414 -829.119 PRESSAVG: 3545900 766.458 69.7129 107.255 69.7129 330.115 46.1457 110.023 26.9571 -1070.65 GPRESSAVG: 3545900 756.598 76.9554 105.978 67.4976 322.868 50.1101 99.5296 36.6865 -1069.06 ENERGY: 3545900 6391.2624 12070.0582 4976.5416 245.8629 -113324.4833 1292.0110 1.3620 0.0000 35174.8088 -53172.5763 308.1798 -88347.3851 -52992.1142 309.4586 -12394.0592 31.1961 457415.8290 8.6405 3.4679 SMD 3546000 -9.81849 -5.20007 -30.5504 0 -0 162.712 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3546000 -11018.6 -4.41629 416.163 -4.41629 -12150.4 349.739 424.791 331.918 -13324.7 GPRESSURE: 3546000 991.282 9.86486 331.584 -92.2508 427.638 312.481 260.536 240.384 -828.806 PRESSAVG: 3546000 670.896 -94.6172 120.532 -94.6172 277.387 103.127 129.014 83.4248 -951.552 GPRESSAVG: 3546000 675.481 -101.859 118.985 -89.9311 276.558 95.8676 131.685 85.7798 -950.412 TIMING: 3546000 CPU: 52489.6, 0.0229645/step Wall: 52489.6, 0.0229645/step, 23.6854 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3546000 6354.0594 12161.2912 4974.5721 239.4076 -113666.8706 1399.2508 1.7437 0.0000 35253.7043 -53282.8416 308.8710 -88536.5458 -53099.8324 308.5354 -12164.5622 196.7046 456911.2058 -1.0898 0.5422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3546000 WRITING COORDINATES TO DCD FILE AT STEP 3546000 WRITING COORDINATES TO RESTART FILE AT STEP 3546000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3546000 FINISHED WRITING RESTART VELOCITIES SMD 3546100 -10.2875 -4.73112 -30.4785 0 -0 137.4 PRESSURE: 3546100 -11280.8 175.935 -351.401 175.935 -12404.9 148.91 -347.351 141.815 -13216.6 GPRESSURE: 3546100 475.499 267.051 -146.531 304.906 96.6748 102.887 -204.382 -25.1417 -1198.75 PRESSAVG: 3546100 737.658 9.46768 7.13179 9.46768 335.787 92.8138 12.7578 81.92 -1065.35 GPRESSAVG: 3546100 732.742 21.2694 10.8463 9.38306 329.767 95.704 20.4954 62.3983 -1072.09 ENERGY: 3546100 6467.6760 12263.2531 4959.1153 238.6005 -113304.2718 1141.2910 1.2860 0.0000 34995.0237 -53238.0262 306.6046 -88233.0499 -53054.3896 308.1384 -12300.7557 -208.8598 456934.8965 2.6988 -3.1938 SMD 3546200 -9.94547 -5.18655 -30.41 0 -0 113.244 PRESSURE: 3546200 -11248.5 -218.266 73.0507 -218.266 -12053.8 -10.9571 71.9397 -16.9897 -13454.9 GPRESSURE: 3546200 805.257 73.7388 70.064 10.7477 298.315 81.7801 154.141 -1.74869 -1178.03 PRESSAVG: 3546200 667.676 -80.992 7.72333 -80.992 296.556 37.5392 9.40987 30.0263 -1053.95 GPRESSAVG: 3546200 678.647 -77.7962 4.23054 -87.9543 301.28 41.5185 0.122637 38.9378 -1060.83 ENERGY: 3546200 6375.6417 12163.8759 4996.6353 239.4278 -113306.9838 1144.4866 1.8835 0.0000 35156.6394 -53228.3936 308.0206 -88385.0330 -53047.0561 308.6122 -12252.4247 -24.8196 456395.0377 -29.9050 -26.9675 SMD 3546300 -9.93032 -5.34019 -31.1204 0 -0 359.697 PRESSURE: 3546300 -11579.6 -87.692 -57.0891 -87.692 -12154.3 -68.7671 -53.1331 -82.909 -12859.8 GPRESSURE: 3546300 533.525 26.7528 -54.1253 -34.392 205.913 92.888 -103.72 -193.939 -811.72 PRESSAVG: 3546300 766.162 -31.9288 12.1679 -31.9288 223.837 147.259 13.9132 134.866 -1061.88 GPRESSAVG: 3546300 768.912 -36.8987 -3.51058 -25.7322 225.455 149.528 9.08952 135.053 -1058.73 ENERGY: 3546300 6389.4690 12247.3085 5049.7602 242.3697 -113402.1085 1257.1825 1.9556 0.0000 34943.6713 -53270.3916 306.1547 -88214.0630 -53087.5762 308.0895 -12197.9034 -24.0941 457110.3268 -23.9609 -21.4532 SMD 3546400 -9.93881 -5.68561 -30.1535 0 -0 23.439 PRESSURE: 3546400 -11468.4 102.956 34.0132 102.956 -12644.8 92.1091 42.0549 74.2806 -12763.3 GPRESSURE: 3546400 888.795 -81.3196 74.7201 90.4826 -42.1195 -59.9224 -6.9949 10.7044 -692.992 PRESSAVG: 3546400 757.116 -17.0468 14.5298 -17.0468 210.654 86.9104 19.0269 70.5096 -932.393 GPRESSAVG: 3546400 751.387 -31.7304 23.8277 -18.1126 209.409 79.9449 26.4389 77.1758 -933.101 ENERGY: 3546400 6310.5068 12140.4581 5028.7984 250.1874 -113441.6649 1131.2776 1.6408 0.0000 35286.5258 -53292.2700 309.1586 -88578.7959 -53096.9274 308.1746 -12292.1678 51.2279 455880.5269 11.7922 9.2317 SMD 3546500 -10.6815 -5.16732 -30.2609 0 -0 60.4168 PRESSURE: 3546500 -11692.4 -129.438 -53.5704 -129.438 -12270.7 314.534 -46.3224 299.418 -13338 GPRESSURE: 3546500 793.649 -72.9259 17.1845 -13.5302 179.3 232.168 -233.206 212.299 -1305.5 PRESSAVG: 3546500 862.658 -22.0623 55.7493 -22.0623 269.169 136.951 64.2472 117.455 -1067.83 GPRESSAVG: 3546500 856.129 -19.203 60.1511 -19.0149 268.219 134.769 68.4396 119.9 -1051.76 ENERGY: 3546500 6340.4342 12256.4673 4984.0063 233.6240 -113466.2588 1263.5070 1.1232 0.0000 35110.7712 -53276.3256 307.6187 -88387.0968 -53089.5688 308.7569 -12433.7008 -110.8504 454728.3601 21.3317 24.1962 SMD 3546600 -10.5078 -5.34591 -30.0237 0 0 -22.3311 PRESSURE: 3546600 -11132.2 -155.755 197.434 -155.755 -11475.8 -17.9378 198.17 -34.3253 -12687.2 GPRESSURE: 3546600 1066.35 -113.394 92.1726 -61.7452 453.02 31.7035 38.1422 -71.4797 -829.699 PRESSAVG: 3546600 712.339 2.81187 82.0761 2.81187 316.069 -12.7621 84.8936 -30.0661 -1008.9 GPRESSAVG: 3546600 727.359 4.55651 75.9484 1.15223 315.822 -5.2228 73.8988 -32.7536 -1025.1 ENERGY: 3546600 6301.4067 12229.8945 4989.3889 240.2679 -113572.9318 1279.9510 1.4227 0.0000 35315.4663 -53215.1338 309.4122 -88530.6001 -53021.4555 308.8287 -11765.0582 229.8920 455239.9256 6.5025 6.0276 SMD 3546700 -10.0001 -4.92123 -30.6063 0 -0 179.694 PRESSURE: 3546700 -11263.8 -157.147 197.419 -157.147 -11779.4 -135.557 194.325 -148.23 -13564.5 GPRESSURE: 3546700 787.601 -60.7575 68.5312 68.6502 551.749 -175.676 76.6405 -281.496 -1533.25 PRESSAVG: 3546700 757.073 -19.8166 113.616 -19.8166 378.069 -37.2381 111.055 -52.1018 -1112.43 GPRESSAVG: 3546700 748.977 -15.2012 120.322 -26.4161 371.552 -37.3155 108.845 -58.0314 -1099.95 ENERGY: 3546700 6364.7245 12205.5632 4951.3672 243.4207 -113361.4333 1219.9940 1.2929 0.0000 35270.5219 -53104.5488 309.0184 -88375.0707 -52913.7449 309.5221 -12202.5689 -64.6323 456115.9093 7.5715 6.8587 SMD 3546800 -9.68852 -4.44405 -30.2506 0 -0 55.7816 PRESSURE: 3546800 -11643.4 316.667 251.668 316.667 -12055.6 179.78 256.411 166.654 -13173.5 GPRESSURE: 3546800 897.725 71.7949 435.293 217.179 361.367 160.07 150.208 -17.805 -1126.39 PRESSAVG: 3546800 656.59 41.603 118.517 41.603 333.37 51.3964 118.289 38.6114 -1002.19 GPRESSAVG: 3546800 656.549 28.5244 112.294 48.9284 337.529 49.7876 135.941 35.6528 -996.437 ENERGY: 3546800 6320.1327 12207.5753 4928.0892 266.6717 -113490.8580 1184.2480 1.4445 0.0000 35453.1530 -53129.5435 310.6185 -88582.6965 -52943.2192 309.1470 -12290.8414 44.2356 455213.7248 -4.0764 -0.7862 SMD 3546900 -9.8339 -4.45013 -30.3439 0 -0 87.8613 PRESSURE: 3546900 -11417.6 187.199 -350.778 187.199 -12053.2 69.5347 -343.652 62.3091 -12910.8 GPRESSURE: 3546900 785.874 -79.8283 -229.59 -9.74278 213.709 52.1527 -440.472 58.2473 -1005.35 PRESSAVG: 3546900 743.074 121.851 37.5619 121.851 262.297 31.9357 43.5313 24.0506 -1006.32 GPRESSAVG: 3546900 739.98 123.931 43.6243 124.051 266.173 33.2251 26.7283 36.507 -1016.04 ENERGY: 3546900 6422.9698 12248.0177 4976.6110 232.4609 -113346.0956 1066.2418 1.7025 0.0000 35201.9908 -53196.1011 308.4179 -88398.0919 -53011.7977 309.1429 -12127.2230 -1.9217 455341.4382 -0.3155 -3.2973 SMD 3547000 -9.57448 -4.60844 -30.4156 0 -0 112.432 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3547000 -11894.8 436.516 -33.4248 436.516 -12051.6 -25.8256 -24.3684 -37.0201 -13716.9 GPRESSURE: 3547000 278.604 287.618 1.38241 95.6478 221.329 3.79555 90.3145 45.8499 -1801.75 PRESSAVG: 3547000 857.777 126.956 79.2092 126.956 262.763 29.0102 87.5396 22.2825 -1093.97 GPRESSAVG: 3547000 860.4 120.8 83.8693 120.432 269.824 37.474 87.8017 16.1013 -1101.86 TIMING: 3547000 CPU: 52512.6, 0.0229482/step Wall: 52512.6, 0.0229482/step, 23.6621 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3547000 6399.9366 12085.8238 4996.8598 241.7481 -113277.9338 965.3575 2.7322 0.0000 35393.0428 -53192.4330 310.0918 -88585.4757 -52997.0551 308.7721 -12554.4467 -433.9387 455940.6590 8.8576 9.4542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3547000 WRITING COORDINATES TO DCD FILE AT STEP 3547000 WRITING COORDINATES TO RESTART FILE AT STEP 3547000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3547000 FINISHED WRITING RESTART VELOCITIES SMD 3547100 -9.74182 -5.14476 -30.3862 0 -0 101.861 PRESSURE: 3547100 -10838.2 -77.4251 205.379 -77.4251 -11709.3 -88.3375 217.378 -112.556 -12743.1 GPRESSURE: 3547100 1080.3 -106.286 217.658 -97.0079 693.28 38.2756 254.666 48.3143 -678.711 PRESSAVG: 3547100 830.9 57.5114 137.433 57.5114 280.422 40.9511 147.294 21.9903 -1170.24 GPRESSAVG: 3547100 844.269 66.6519 138.273 65.2224 274.555 36.3726 146.691 14.0832 -1169 ENERGY: 3547100 6357.3182 12298.4702 4976.9878 264.7717 -113794.4770 1441.1015 3.7349 0.0000 35210.4421 -53241.6506 308.4920 -88452.0928 -53053.5673 309.1308 -11763.5351 364.9547 455402.0680 -19.6402 -16.7261 SMD 3547200 -10.4037 -5.32001 -30.2978 0 -0 70.7942 PRESSURE: 3547200 -11290 41.4908 9.02332 41.4908 -12225.5 224.538 20.9448 202.634 -13396.7 GPRESSURE: 3547200 1030.56 47.3417 57.5349 118.24 22.445 56.5321 45.4973 194.548 -1238.17 PRESSAVG: 3547200 904.243 -12.4453 126.986 -12.4453 358.636 -23.688 139.467 -45.6897 -1250.04 GPRESSAVG: 3547200 900.209 -7.69796 120.497 -10.6177 353.926 -21.4316 145.916 -36.7755 -1246.66 ENERGY: 3547200 6392.8398 12176.9025 4976.9154 250.5840 -113238.6176 1208.3559 3.1468 0.0000 35020.4521 -53209.4211 306.8274 -88229.8732 -53023.5907 308.4481 -12304.0581 -61.7217 456247.4246 4.2810 2.4909 LDB: ============= START OF LOAD BALANCING ============== 52524.8 LDB: ============== END OF LOAD BALANCING =============== 52524.8 SMD 3547300 -10.0459 -5.7531 -30.5008 0 -0 140.961 PRESSURE: 3547300 -11410.4 -166.376 100.42 -166.376 -11879 254.395 108.225 229.595 -13232.4 GPRESSURE: 3547300 1222.76 -96.4084 95.4014 -213.4 404.778 83.467 75.6514 71.7214 -855.454 PRESSAVG: 3547300 755.293 10.3356 87.819 10.3356 289.414 65.3429 99.3017 40.3297 -1018.76 GPRESSAVG: 3547300 751.866 7.37775 88.2909 5.85731 297.262 45.5558 94.7297 43.9667 -1022.89 ENERGY: 3547300 6362.4763 12164.4908 4962.7336 249.8620 -113561.4192 1369.7650 3.6498 0.0000 35302.2794 -53146.1622 309.2966 -88448.4417 -52959.4844 308.6865 -12173.9177 257.3604 454594.5204 8.6485 8.7458 LDB: ============= START OF LOAD BALANCING ============== 52527.1 LDB: TIME 52527.1 LOAD: AVG 1.50671 MAX 1.53855 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22477 LDB: TIME 52527.1 LOAD: AVG 1.50671 MAX 1.53855 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22477 LDB: ============== END OF LOAD BALANCING =============== 52527.1 SMD 3547400 -10.1303 -5.682 -30.2169 0 -0 41.9996 PRESSURE: 3547400 -11471 -419.532 54.9371 -419.532 -11634 160.385 68.5601 137.332 -12973.1 GPRESSURE: 3547400 996.591 -331.777 220.932 -126.243 569.032 246.911 132.237 144.089 -892.804 PRESSAVG: 3547400 825.124 -82.6718 77.717 -82.6718 291.365 -22.4575 89.9639 -42.8785 -1062.29 GPRESSAVG: 3547400 824.149 -76.3953 81.0001 -92.0777 281.334 -3.20899 90.5233 -45.6405 -1066.02 ENERGY: 3547400 6338.4378 12254.8312 4996.8292 247.4930 -113564.2087 1314.0214 3.1141 0.0000 35218.7652 -53190.7168 308.5649 -88409.4820 -52996.3187 309.2672 -12026.0367 224.2731 454796.0793 18.0671 13.1535 SMD 3547500 -10.5441 -5.12347 -30.2562 0 -0 55.2919 PRESSURE: 3547500 -11768 -187.486 -173.077 -187.486 -11575.3 -36.5673 -163.955 -54.9487 -13490.7 GPRESSURE: 3547500 469.595 115.271 -136.962 -11.2513 430.772 156.606 -108.367 197.681 -1508.18 PRESSAVG: 3547500 814.426 -35.745 33.2208 -35.745 321.881 3.53567 45.3295 -17.4689 -1227.21 GPRESSAVG: 3547500 815.281 -37.7279 15.143 -28.1392 315.12 1.48419 50.3866 -18.0253 -1218.41 ENERGY: 3547500 6460.0186 12371.2346 4988.7481 227.6735 -113614.9704 1286.0189 3.1394 0.0000 35020.5057 -53257.6316 306.8279 -88278.1374 -53073.7922 309.3559 -12277.9756 -202.6027 454883.6507 -30.2998 -29.3356 SMD 3547600 -10.4579 -5.41972 -29.7838 0 0 -109.143 PRESSURE: 3547600 -10994 -119.906 -44.3491 -119.906 -11582.6 314.654 -35.3832 295.078 -12535.9 GPRESSURE: 3547600 1208.16 201.79 -39.5226 17.9421 672.092 363.117 -13.7161 200.086 -542.375 PRESSAVG: 3547600 785.403 -14.3134 17.4203 -14.3134 453.375 -24.2686 27.0988 -42.3128 -1202.99 GPRESSAVG: 3547600 785.364 -32.1501 33.872 -18.6907 465.266 -32.1977 21.773 -38.6518 -1203.86 ENERGY: 3547600 6408.0650 12213.1670 4976.6502 232.0193 -113703.4486 1424.9005 3.2908 0.0000 35178.5380 -53266.8179 308.2125 -88445.3559 -53091.2708 308.9932 -11704.1540 445.9593 455124.9391 11.9303 15.5899 SMD 3547700 -10.1153 -5.30067 -30.8506 0 -0 261.116 PRESSURE: 3547700 -11488.4 -243.885 -31.906 -243.885 -12129.1 -170.508 -20.4243 -183.084 -13671.3 GPRESSURE: 3547700 911.69 -172.079 -118.445 -270.894 101.194 -69.2943 134.218 -76.1113 -1426.31 PRESSAVG: 3547700 765.194 21.5397 9.26936 21.5397 259.662 84.9689 20.4399 71.716 -1065.08 GPRESSAVG: 3547700 760.387 33.9104 12.8535 20.5372 261.709 88.7895 26.6402 60.6614 -1066.47 ENERGY: 3547700 6429.2807 12182.6943 5003.1366 267.2958 -113267.4329 1107.5480 2.8541 0.0000 34945.7740 -53328.8494 306.1731 -88274.6234 -53143.7161 308.5079 -12429.6111 -137.8088 455565.0235 -13.4096 -14.7914 SMD 3547800 -9.68326 -6.09625 -30.6673 0 -0 197.075 PRESSURE: 3547800 -11906.2 -29.9537 215.03 -29.9537 -11962.2 -27.2949 219.278 -37.9348 -13212.3 GPRESSURE: 3547800 821.843 -119.928 110.656 78.0845 282.723 -97.3464 238.487 72.1565 -952.646 PRESSAVG: 3547800 768.532 29.4889 118.017 29.4889 362.82 -62.7613 125.625 -74.1244 -1104.66 GPRESSAVG: 3547800 767.851 25.558 118.612 30.7281 359.719 -57.6732 123.215 -61.859 -1098.72 ENERGY: 3547800 6354.8545 12300.5425 4998.9354 231.9700 -113777.9830 1317.0106 1.4224 0.0000 35221.8797 -53351.3678 308.5922 -88573.2475 -53164.2253 308.3578 -12360.2623 50.6402 455070.0763 8.8961 9.6163 SMD 3547900 -10.0809 -5.67644 -30.4776 0 -0 130.813 PRESSURE: 3547900 -11985.7 -191.517 76.8318 -191.517 -12948.6 -216.846 83.4044 -224.558 -13279.8 GPRESSURE: 3547900 613.841 97.8829 176.149 -51.796 -78.5627 -188.2 185.014 -100.745 -1027.17 PRESSAVG: 3547900 711.133 28.0929 139.148 28.0929 457.034 62.329 145.077 53.0156 -1130.99 GPRESSAVG: 3547900 711.138 33.1378 129.089 21.1501 466.026 62.0909 149.818 52.1278 -1140.65 ENERGY: 3547900 6388.6525 12278.6179 4955.0538 271.3810 -113374.5207 1057.9547 1.0303 0.0000 35073.1419 -53348.6887 307.2891 -88421.8306 -53159.3395 308.0459 -12738.0096 -163.9633 456105.7772 12.3911 12.1723 SMD 3548000 -10.7009 -5.41893 -30.1216 0 -0 6.82404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3548000 -11912.7 -149.108 51.656 -149.108 -12279.5 -7.46174 54.0533 -14.619 -13894.7 GPRESSURE: 3548000 521.374 10.4761 256.708 -89.4765 198.995 -7.03957 10.7086 -155.126 -1629.29 PRESSAVG: 3548000 775.875 -6.95643 42.9573 -6.95643 286.175 -126.816 46.9983 -137.221 -1061.04 GPRESSAVG: 3548000 769.554 -15.2729 43.6487 -3.22044 274.956 -131.65 45.0512 -142.667 -1057.57 TIMING: 3548000 CPU: 52535.6, 0.0229631/step Wall: 52535.6, 0.0229631/step, 23.6711 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3548000 6432.7052 12346.9644 4956.7551 243.2468 -113674.9574 1087.0909 0.7370 0.0000 35287.5414 -53319.9167 309.1675 -88607.4581 -53133.7621 308.5929 -12695.6426 -302.9725 456649.6218 0.3378 -4.3538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3548000 WRITING COORDINATES TO DCD FILE AT STEP 3548000 WRITING COORDINATES TO RESTART FILE AT STEP 3548000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3548000 FINISHED WRITING RESTART VELOCITIES SMD 3548100 -10.5031 -5.09385 -30.3128 0 -0 72.8691 PRESSURE: 3548100 -11276.6 119.806 -280.757 119.806 -11438.4 27.7709 -270.367 20.5594 -12684 GPRESSURE: 3548100 900.646 -21.9198 -278.721 -40.2728 812.678 -27.0952 -91.5494 136.062 -719.719 PRESSAVG: 3548100 840.653 54.6852 60.8711 54.6852 336.363 -56.9508 70.496 -66.4484 -1033.84 GPRESSAVG: 3548100 842.426 56.3005 71.3554 54.7766 330.847 -42.2738 73.2874 -74.8925 -1035.11 ENERGY: 3548100 6442.5265 12234.7913 4948.7679 264.0416 -113566.0212 1356.7580 2.3329 0.0000 35038.0387 -53278.7643 306.9815 -88316.8030 -53097.5820 308.6817 -11799.6693 331.2018 456977.5833 47.7267 46.0545 SMD 3548200 -10.3494 -4.98986 -30.4269 0 -0 112.177 PRESSURE: 3548200 -11447.1 118.068 139.451 118.068 -11542.2 -283.087 150.328 -291.811 -12743.3 GPRESSURE: 3548200 875.398 16.2495 41.0685 -47.0166 746.716 -139.383 -53.8238 -49.5004 -826.394 PRESSAVG: 3548200 694.695 -62.2109 2.10952 -62.2109 307.667 -69.7351 11.6809 -77.9957 -1038.26 GPRESSAVG: 3548200 701.912 -54.2225 -5.61425 -69.0951 308.096 -79.1745 6.22049 -70.9401 -1039.99 ENERGY: 3548200 6432.2954 12212.6998 4993.5195 253.3245 -113813.4550 1410.5478 2.3889 0.0000 35201.0363 -53307.6428 308.4096 -88508.6791 -53122.5691 308.2005 -11910.8619 265.2399 456648.5765 -11.9674 -9.9939 SMD 3548300 -10.464 -5.18235 -30.2488 0 -0 49.9632 PRESSURE: 3548300 -11471 274.225 159.717 274.225 -11651.5 212.034 174.914 204.165 -13208.5 GPRESSURE: 3548300 855.356 107.045 52.091 -42.1823 304.059 180.814 142.5 369.917 -1077.97 PRESSAVG: 3548300 815.317 7.8527 89.0312 7.8527 400.645 15.0126 101.574 10.3616 -1174.13 GPRESSAVG: 3548300 810.687 8.35106 92.3648 8.82902 405.874 10.1734 100.342 14.8604 -1164.47 ENERGY: 3548300 6406.4825 12251.5379 4947.3916 238.4205 -113753.2101 1225.4319 2.1580 0.0000 35389.0909 -53292.6968 310.0572 -88681.7877 -53102.9496 309.4408 -12110.3494 27.1496 456323.1993 13.9446 17.3637 SMD 3548400 -10.4201 -5.0728 -30.2764 0 -0 59.2008 PRESSURE: 3548400 -11562.2 44.6413 8.52892 44.6413 -12322.5 49.9779 17.5324 27.563 -14083.6 GPRESSURE: 3548400 750.314 -81.8499 32.2934 -63.6113 -230.91 -25.563 -106.075 37.487 -1530.71 PRESSAVG: 3548400 767.416 5.30386 124.703 5.30386 324.617 -12.7211 136.649 -28.1667 -1047.19 GPRESSAVG: 3548400 766.783 5.70755 131.02 11.6649 325.977 -4.94224 140.536 -40.8693 -1050.79 ENERGY: 3548400 6391.6003 12357.5852 5000.7857 228.2109 -113196.2255 884.8359 2.5473 0.0000 35069.9133 -53260.7469 307.2608 -88330.6602 -53071.1694 309.1614 -12656.1038 -337.1019 456707.5117 14.9463 13.9902 SMD 3548500 -10.2114 -5.12395 -30.2883 0 -0 62.9922 PRESSURE: 3548500 -11901.4 467.58 438.941 467.58 -12121.7 354.318 450.558 338.244 -13339.5 GPRESSURE: 3548500 963.905 207.539 372.274 283.758 332.198 305.489 247.763 293.023 -933.289 PRESSAVG: 3548500 755.713 49.2514 175.803 49.2514 326.917 48.9015 183.919 27.2016 -1166.18 GPRESSAVG: 3548500 761.313 48.1561 163.359 49.2172 318.412 50.0942 175.471 27.8422 -1166.2 ENERGY: 3548500 6473.3680 12218.1365 4919.0695 246.2003 -113354.4643 1235.5049 2.9472 0.0000 35020.1802 -53239.0576 306.8250 -88259.2378 -53056.0814 308.9369 -12454.1990 120.9380 455638.9132 -27.8511 -28.8235 SMD 3548600 -10.3468 -5.36244 -30.0284 0 0 -27.6547 PRESSURE: 3548600 -11356.3 74.1838 -47.9605 74.1838 -11429.4 -21.1388 -34.1762 -44.8064 -13422.5 GPRESSURE: 3548600 980.008 162.447 23.6736 96.8049 523.416 -55.7485 -72.6787 -40.8972 -1155.1 PRESSAVG: 3548600 851.258 60.5065 99.7124 60.5065 218.937 -31.9536 112.996 -52.5929 -1097.27 GPRESSAVG: 3548600 839.89 49.6216 113.291 67.0748 226.446 -47.9831 117.034 -46.7204 -1105.41 ENERGY: 3548600 6398.8482 12278.6925 5019.3621 243.0953 -113624.5869 1340.4877 3.3348 0.0000 35111.4775 -53229.2889 307.6249 -88340.7664 -53038.8148 308.8258 -12069.4125 116.1065 455708.5130 -9.0261 -13.0237 SMD 3548700 -9.97179 -5.0425 -30.2823 0 -0 60.1885 PRESSURE: 3548700 -11471.3 -86.0854 98.5873 -86.0854 -12139.5 132.346 105.915 100.553 -13365 GPRESSURE: 3548700 620.926 -110.812 45.4207 -145.384 138.815 50.6597 90.1979 -69.7968 -1197.38 PRESSAVG: 3548700 892.81 10.8582 103.157 10.8582 359.965 41.9722 114.873 11.588 -1278.11 GPRESSAVG: 3548700 887.787 23.8322 92.3101 18.4494 369.119 50.6335 122.183 0.332279 -1275.36 ENERGY: 3548700 6348.1353 12275.0691 4927.8324 249.5703 -113680.7388 1320.3284 3.6009 0.0000 35419.7562 -53136.4462 310.3259 -88556.2024 -52941.5922 309.4026 -12325.2598 -145.8790 455362.2581 -8.4440 -6.1506 SMD 3548800 -10.7731 -5.33133 -29.8662 0 0 -84.6934 PRESSURE: 3548800 -10982.2 -214.19 323.105 -214.19 -11801.2 423.875 328.776 396.813 -13059.1 GPRESSURE: 3548800 1096.29 -102.786 266.231 -53.1035 393.93 214.947 434.163 127.266 -843.998 PRESSAVG: 3548800 919.427 -64.8035 198.53 -64.8035 247.971 89.933 203.958 59.4593 -1116.08 GPRESSAVG: 3548800 931.959 -68.5116 198.44 -63.1141 238.618 89.3557 197.12 65.817 -1113.73 ENERGY: 3548800 6318.7320 12179.2248 5040.4354 235.0710 -113627.1374 1257.3190 2.3709 0.0000 35384.3129 -53209.6714 310.0153 -88593.9843 -53027.7052 309.5783 -11947.4793 215.4086 454756.8591 17.1065 18.9483 SMD 3548900 -10.3794 -5.34904 -30.091 0 0 -6.94166 PRESSURE: 3548900 -11694.7 -184.898 506.428 -184.898 -12417.4 88.1892 515.978 67.2144 -12804.9 GPRESSURE: 3548900 431.395 38.6038 338.324 -54.6932 57.3592 46.2796 99.2407 -96.4388 -764.856 PRESSAVG: 3548900 798.471 15.2656 103.003 15.2656 299.365 -28.8152 113.81 -51.3136 -1065.61 GPRESSAVG: 3548900 800.423 20.7547 90.4473 6.78942 310.786 -28.4923 108.778 -45.7478 -1073.95 ENERGY: 3548900 6446.8993 12366.0139 5014.7861 244.2851 -113660.2157 1150.7645 1.6388 0.0000 35218.6323 -53217.1957 308.5638 -88435.8281 -53036.4858 309.4937 -12305.6378 -92.0340 455048.6923 10.7426 12.4208 SMD 3549000 -10.1842 -5.36689 -30.1405 0 -0 9.89226 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3549000 -11278.1 143.533 194.962 143.533 -12321.2 158.412 205.734 140.261 -13254.6 GPRESSURE: 3549000 908.515 86.0059 -2.57586 -2.78745 193.84 198.022 320.442 178.155 -856.122 PRESSAVG: 3549000 736.731 43.1949 129.21 43.1949 317.025 22.7481 139.349 2.50858 -1104.77 GPRESSAVG: 3549000 735.155 35.4823 145.216 30.314 313.877 25.3705 154.488 9.87859 -1104.4 TIMING: 3549000 CPU: 52558.4, 0.0228866/step Wall: 52558.4, 0.0228866/step, 23.5859 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3549000 6419.4423 12294.5804 5030.5541 238.6979 -113628.0028 1353.3970 1.8439 0.0000 35017.0022 -53272.4849 306.7972 -88289.4871 -53082.4994 308.2991 -12284.5985 82.0779 454257.1169 -17.0040 -18.4567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3549000 WRITING COORDINATES TO DCD FILE AT STEP 3549000 WRITING COORDINATES TO RESTART FILE AT STEP 3549000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3549000 FINISHED WRITING RESTART VELOCITIES SMD 3549100 -10.6554 -5.29531 -29.6031 0 0 -177.126 PRESSURE: 3549100 -11783.3 357.606 47.8274 357.606 -11783.6 -7.25402 53.4786 -18.4137 -13667.1 GPRESSURE: 3549100 689.429 43.3305 125.413 221.416 578.417 -171.845 6.26575 -55.1996 -1084.56 PRESSAVG: 3549100 777.973 92.4887 132.582 92.4887 303.399 -35.8997 139.135 -50.654 -1022.2 GPRESSAVG: 3549100 778.046 86.397 125.086 92.3316 299.039 -36.7548 135.985 -44.5089 -1011.06 ENERGY: 3549100 6433.5603 12266.1260 5052.9142 258.8559 -113610.0399 1247.0720 0.6445 0.0000 35026.8853 -53323.9816 306.8838 -88350.8669 -53137.4618 308.4497 -12411.3438 61.0950 455020.3787 19.7229 22.0076 SMD 3549200 -10.3321 -5.10858 -30.0924 0 0 -7.50438 PRESSURE: 3549200 -11306.3 54.3995 39.8133 54.3995 -12445.2 121.95 42.3949 110.019 -12912.7 GPRESSURE: 3549200 1089.61 20.8116 -44.7599 -84.2835 165.147 66.7854 -32.6974 -46.9391 -676.784 PRESSAVG: 3549200 687.015 28.2636 170.54 28.2636 316.153 66.0032 176.002 52.6715 -1003.39 GPRESSAVG: 3549200 683.707 31.4274 171.689 40.8697 313.915 61.164 180.623 45.054 -1015.05 ENERGY: 3549200 6440.8067 12253.7788 5006.2026 249.8262 -113573.7349 1239.1767 1.1203 0.0000 35148.0982 -53234.7255 307.9458 -88382.8237 -53055.6642 308.6571 -12221.3908 192.6595 455997.4619 -0.0745 -5.8086 SMD 3549300 -10.5081 -5.29358 -30.0456 0 0 -24.0996 PRESSURE: 3549300 -11488 -110.315 133.68 -110.315 -12459 -112.287 140.76 -120.596 -13698.6 GPRESSURE: 3549300 582.599 -27.6181 -3.60922 -175.194 69.7698 -50.9808 68.6494 -50.3399 -1551.27 PRESSAVG: 3549300 663.34 -2.54698 61.4883 -2.54698 340.595 -16.4902 68.0915 -26.615 -1054.34 GPRESSAVG: 3549300 664.127 3.68076 75.0427 -11.2262 342.435 -18.6177 54.4411 -32.2975 -1060.75 ENERGY: 3549300 6524.9562 12261.6904 5041.9183 234.2967 -113178.7606 903.0140 0.9877 0.0000 35108.7891 -53103.1084 307.6014 -88211.8975 -52923.9034 309.4428 -12548.5262 -299.6321 456107.7552 -16.8002 -18.0638 SMD 3549400 -10.3666 -5.28148 -29.9406 0 0 -60.9271 PRESSURE: 3549400 -11684 351.626 190.673 351.626 -11563 -117.033 192.164 -124.953 -12945.9 GPRESSURE: 3549400 516.792 -14.2928 29.7201 83.2096 461.814 -30.164 105.278 36.7745 -1175.34 PRESSAVG: 3549400 707.787 39.3753 213.181 39.3753 294.508 -92.8838 216.292 -99.2257 -1007.06 GPRESSAVG: 3549400 702.847 18.1978 204.32 41.9273 295.673 -88.0548 214.66 -88.4745 -1002.14 ENERGY: 3549400 6411.1331 12394.1626 4999.1502 233.0655 -113036.0087 965.4931 1.0193 0.0000 35022.1643 -53009.8205 306.8424 -88031.9848 -52825.0898 308.9840 -12064.3094 -65.5767 456401.0926 -1.5869 -1.2064 SMD 3549500 -10.5009 -5.33977 -30.182 0 -0 22.5838 PRESSURE: 3549500 -11549.1 -7.00666 173.589 -7.00666 -11827.3 0.9719 173.754 -8.68079 -13139 GPRESSURE: 3549500 486.539 -42.9308 77.4916 -240.723 238.534 -72.215 -124.833 37.4375 -1140.32 PRESSAVG: 3549500 744.514 23.9507 90.2692 23.9507 356.816 -8.71796 89.9773 -18.4076 -1135.8 GPRESSAVG: 3549500 756.119 35.8764 85.5559 17.6663 356.939 -18.6814 96.6174 -27.5289 -1129.77 ENERGY: 3549500 6440.2520 12248.8809 4960.5486 255.8771 -113409.4408 1114.1147 0.8611 0.0000 35491.9478 -52896.9587 310.9584 -88388.9064 -52706.6849 309.8488 -12171.7839 -138.4151 455301.5707 -11.4897 -5.5709 SMD 3549600 -10.413 -5.18029 -30.4132 0 -0 102.558 PRESSURE: 3549600 -11486.5 -83.7573 109.703 -83.7573 -11174.7 48.1433 111.81 33.379 -12683.1 GPRESSURE: 3549600 820.253 26.0704 42.6987 -39.0743 762.556 -79.7639 39.7679 -86.3499 -998.548 PRESSAVG: 3549600 655.458 18.9893 22.2639 18.9893 381.101 -74.3355 25.2445 -85.6098 -1047.75 GPRESSAVG: 3549600 645.116 28.5755 22.4201 21.7555 387.737 -67.5834 21.9027 -83.1182 -1047.01 ENERGY: 3549600 6571.6251 12367.3404 4990.9811 224.7523 -113547.7735 1199.5449 0.8127 0.0000 35310.9820 -52881.7350 309.3729 -88192.7171 -52697.6344 310.6865 -11781.4351 194.7536 456074.8091 -3.7293 -4.7205 SMD 3549700 -10.4369 -5.05184 -30.231 0 -0 38.892 PRESSURE: 3549700 -11503.7 210.598 454.756 210.598 -11488.4 -34.0807 457.089 -48.0379 -13091.6 GPRESSURE: 3549700 869.302 383.618 222.537 125.816 692.694 -53.8731 134.196 120.96 -1115.97 PRESSAVG: 3549700 727.159 -10.0293 153.114 -10.0293 493.395 1.57442 156.092 -11.3792 -1222.62 GPRESSAVG: 3549700 729.8 -1.74792 164.708 -7.43012 491.748 3.01837 156.778 3.26007 -1219.98 ENERGY: 3549700 6481.5556 12216.8965 5005.4379 243.3370 -113317.0636 1166.2568 0.9824 0.0000 35289.6742 -52912.9231 309.1862 -88202.5974 -52733.6892 310.2025 -12027.9195 148.6749 455956.4691 -0.6875 0.5215 SMD 3549800 -10.5915 -5.18816 -30.0642 0 0 -19.3944 PRESSURE: 3549800 -11403.3 371.722 409.542 371.722 -11697.4 -397.273 413.38 -403.949 -13774.3 GPRESSURE: 3549800 585.29 101.23 193.292 249.796 717.263 -151.621 310.336 -61.5296 -1433.45 PRESSAVG: 3549800 638.447 35.0653 172.788 35.0653 460.109 -0.705125 174.401 -12.8133 -1197.19 GPRESSAVG: 3549800 640.347 34.9897 164.609 20.6476 460.268 2.96118 171.301 -22.453 -1199.48 ENERGY: 3549800 6432.2948 12390.6997 4969.5247 250.4625 -113424.6099 1161.1956 1.5028 0.0000 35328.6854 -52890.2443 309.5280 -88218.9298 -52699.6522 310.7722 -12291.6561 -43.6311 456181.9472 -32.8796 -32.9547 SMD 3549900 -10.7171 -5.1919 -30.1645 0 -0 15.1013 PRESSURE: 3549900 -11689.4 -40.0076 269.092 -40.0076 -12042.1 -210.325 277.959 -209.343 -13609.9 GPRESSURE: 3549900 696.885 53.1523 48.0269 -128.029 315.756 111.266 95.6978 31.0134 -1160.78 PRESSAVG: 3549900 786.362 29.679 198.773 29.679 434.646 45.9272 204.349 43.4814 -1130.33 GPRESSAVG: 3549900 783.441 21.4118 203.191 40.1265 430.885 42.7285 205.342 35.0081 -1137.55 ENERGY: 3549900 6405.8388 12280.2870 4981.5147 249.5567 -113240.3244 1109.8335 1.5448 0.0000 35340.9763 -52870.7727 309.6357 -88211.7489 -52679.0577 310.3082 -12447.1509 -49.3787 455024.9904 30.2258 25.5909 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3550000 -10.792 -5.21167 -29.9916 0 0 -45.3003 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3550000 -11625.4 -101.077 310.999 -101.077 -11557.9 -255.454 313.652 -253.512 -13670 GPRESSURE: 3550000 389.244 53.455 324.38 -152.647 527.17 -75.6934 75.4111 41.0048 -1519.15 PRESSAVG: 3550000 567.356 51.7378 138.666 51.7378 538.535 39.0107 145.14 41.0757 -1131.7 GPRESSAVG: 3550000 567.626 67.876 131.354 47.0194 540.168 38.7063 153.228 45.7298 -1123.49 TIMING: 3550000 CPU: 52581.4, 0.0230038/step Wall: 52581.4, 0.0230038/step, 23.7003 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3550000 6541.1876 12360.3587 4973.6736 241.1799 -113290.4287 971.7168 1.0619 0.0000 35357.7273 -52843.5229 309.7824 -88201.2502 -52659.5338 309.8594 -12284.4063 -200.9133 454533.3146 -8.6033 -5.2321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3550000 WRITING COORDINATES TO DCD FILE AT STEP 3550000 WRITING COORDINATES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART VELOCITIES SMD 3550100 -10.8231 -5.03533 -29.9037 0 0 -76.1975 PRESSURE: 3550100 -11659.9 100.446 -125.889 100.446 -11929.6 -146.624 -127.998 -144.991 -13240 GPRESSURE: 3550100 424.556 106.394 -11.1906 76.9577 312.704 -85.292 39.6046 -129.609 -1228.7 PRESSAVG: 3550100 704.428 30.9019 131.172 30.9019 623 36.1929 129.331 37.6009 -1199.65 GPRESSAVG: 3550100 707.673 19.9731 129.457 36.2001 616.718 34.4013 126.023 29.905 -1198.88 ENERGY: 3550100 6522.6857 12234.4298 4996.9516 233.3480 -113149.9437 948.7090 0.6697 0.0000 35505.4926 -52707.6574 311.0770 -88213.1499 -52516.1223 310.8457 -12276.5173 -163.8123 455581.2821 42.5937 41.8359 SMD 3550200 -11.0152 -5.21837 -29.8938 0 0 -79.9657 PRESSURE: 3550200 -12179 -222.578 166.73 -222.578 -11844 -9.78328 167.577 -11.6025 -13460.4 GPRESSURE: 3550200 383.489 -79.1568 187.718 14.4676 427.601 -24.8948 314.741 -43.6229 -1212.05 PRESSAVG: 3550200 596.794 -5.10214 114.565 -5.10214 580.996 10.8202 113.996 13.3736 -1189.6 GPRESSAVG: 3550200 598.395 -6.73455 118.636 3.29317 580.499 15.0764 118.413 21.9726 -1183.01 ENERGY: 3550200 6446.1698 12368.8796 4997.6260 243.6245 -113443.6036 1102.2399 0.5473 0.0000 35584.4928 -52700.0238 311.7692 -88284.5165 -52510.5385 311.0275 -12494.4865 -133.6542 455047.6674 -3.9380 -1.3711 SMD 3550300 -10.6074 -5.158 -29.9672 0 0 -54.8178 PRESSURE: 3550300 -11671.8 231.681 131.605 231.681 -11063.9 125.215 137.59 123.2 -13453.2 GPRESSURE: 3550300 565.146 210.984 124.575 266.097 704.887 230.429 68.6754 221.877 -1195.37 PRESSAVG: 3550300 592.549 40.6982 0.363019 40.6982 624.861 123.696 2.67933 124.033 -1116.87 GPRESSAVG: 3550300 593.283 49.3333 0.458265 25.5548 627.605 125.562 -0.227445 124.277 -1123.75 ENERGY: 3550300 6310.2553 12299.5368 5040.8083 245.4289 -113353.8300 1144.1975 0.4830 0.0000 35629.7730 -52683.3473 312.1659 -88313.1203 -52494.6205 311.9290 -12062.9641 24.8875 454595.1773 33.5145 32.3781 SMD 3550400 -10.7643 -5.08819 -30.0908 0 0 -12.2157 PRESSURE: 3550400 -11533.7 310.559 159.203 310.559 -11216.7 88.1118 159.526 75.6146 -13219.2 GPRESSURE: 3550400 871.643 316.314 59.1464 241.361 833.1 108.605 270.798 -36.6461 -804.06 PRESSAVG: 3550400 671.692 -10.1431 53.2617 -10.1431 637.604 46.0762 55.0546 35.1016 -1321.87 GPRESSAVG: 3550400 670.816 -17.5638 52.2741 -3.70579 633.477 44.8578 47.1534 33.5138 -1318.62 ENERGY: 3550400 6507.0677 12395.7943 5010.3277 248.3325 -113624.0851 1463.5138 1.3278 0.0000 35404.6547 -52593.0667 310.1936 -87997.7214 -52410.2052 311.6211 -11989.8698 300.2278 454891.3738 -4.1925 -4.7741 SMD 3550500 -11.1864 -5.06322 -29.7945 0 0 -115.524 PRESSURE: 3550500 -12010.5 -47.9856 297.797 -47.9856 -11963.6 -185.164 305.839 -206.321 -13523.8 GPRESSURE: 3550500 488.826 -222.078 291.231 -219.72 422.512 -85.5076 262.941 -137.38 -1082.93 PRESSAVG: 3550500 675.543 53.2777 29.2808 53.2777 574.51 47.8148 32.1161 31.4375 -1217.34 GPRESSAVG: 3550500 681.396 55.708 29.5136 39.46 579.789 53.5498 49.1301 37.2105 -1220.84 ENERGY: 3550500 6424.0261 12398.5866 5035.1732 237.5158 -113416.0647 1172.9387 2.5271 0.0000 35509.1409 -52636.1563 311.1090 -88145.2973 -52444.4132 311.1960 -12499.3179 -57.1980 455921.6763 10.9042 13.4470 SMD 3550600 -10.861 -4.78603 -29.8184 0 0 -107.542 PRESSURE: 3550600 -11524.4 319.536 534.588 319.536 -11520.8 -285.525 539.535 -305.702 -13104.2 GPRESSURE: 3550600 948.478 108.88 372.449 93.0845 783.242 -272.728 319.582 -183.752 -875.723 PRESSAVG: 3550600 740.554 62.748 72.693 62.748 548.619 -12.7723 78.0345 -33.9449 -1236.3 GPRESSAVG: 3550600 729.286 55.4025 80.6617 84.8521 546.801 -19.1747 65.7417 -40.371 -1238.9 ENERGY: 3550600 6416.5694 12328.1091 4986.2393 228.5903 -113380.9676 1259.0342 3.7371 0.0000 35449.1429 -52709.5455 310.5833 -88158.6883 -52522.3991 310.9172 -12049.8166 285.3324 455675.7391 17.6252 12.3947 SMD 3550700 -10.7647 -5.2176 -30.2931 0 -0 57.018 PRESSURE: 3550700 -11209.5 272.711 604.77 272.711 -11508 71.0657 613.974 58.2463 -13068.4 GPRESSURE: 3550700 912.405 161.68 219.998 395.74 726.287 -50.4749 396.078 92.5995 -990.464 PRESSAVG: 3550700 717.332 153.094 85.0614 153.094 463.274 42.2283 91.8875 23.7844 -1183.39 GPRESSAVG: 3550700 708.404 150.341 73.5501 154.299 461.009 38.8484 92.4366 23.5339 -1179.87 ENERGY: 3550700 6334.2134 12417.6116 4987.1188 246.1028 -113483.7387 1293.9446 2.2639 0.0000 35414.7735 -52787.7101 310.2822 -88202.4836 -52595.2613 310.7923 -11928.6033 216.0761 455847.1785 -0.9287 -3.4851 SMD 3550800 -10.2277 -5.19535 -30.1474 0 -0 6.03649 PRESSURE: 3550800 -11452 -33.0866 412.572 -33.0866 -10849.9 29.0479 428.505 20.7716 -12912 GPRESSURE: 3550800 592.353 86.1859 141.714 170.456 834.626 -9.37295 254.411 -9.66337 -894.967 PRESSAVG: 3550800 674.868 119.335 164.994 119.335 553.114 95.3851 176.009 88.5078 -1236.97 GPRESSAVG: 3550800 683.972 130.858 175.957 115.593 550.771 105.392 174.995 79.7308 -1241.62 ENERGY: 3550800 6419.4220 12182.1161 5046.7454 250.2916 -113413.4949 1315.7392 3.7823 0.0000 35433.2585 -52762.1399 310.4442 -88195.3984 -52575.6325 311.1324 -11737.9846 177.3372 456101.5813 -2.9948 -2.2918 SMD 3550900 -10.8429 -5.13617 -30.4799 0 -0 121.192 PRESSURE: 3550900 -11437.4 -38.5984 374.607 -38.5984 -11459.4 212.576 388.648 217.834 -13803.8 GPRESSURE: 3550900 688.141 -39.2468 281.686 -60.7061 351.962 120.509 195.497 42.8719 -1538.21 PRESSAVG: 3550900 737.734 52.6093 176.98 52.6093 494.359 44.0698 192.548 38.7858 -1245.03 GPRESSAVG: 3550900 736.895 48.4422 176.578 56.3889 501.906 35.2967 197.342 46.176 -1251.79 ENERGY: 3550900 6574.4341 12261.6189 4967.2019 244.8430 -113451.1625 1254.8732 2.2030 0.0000 35310.8204 -52835.1678 309.3714 -88145.9882 -52655.1390 310.6054 -12233.5334 -166.0361 455321.7119 -4.3124 -4.3305 SMD 3551000 -10.7932 -5.27607 -29.821 0 0 -108.038 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3551000 -11241.2 56.4955 285.092 56.4955 -11106.7 417.916 293.135 414.971 -13286.2 GPRESSURE: 3551000 1002.08 -84.3844 259.118 24.742 771.381 307.351 143.325 58.5081 -1092.59 PRESSAVG: 3551000 665.567 105.608 198.775 105.608 520.926 52.5881 210.341 57.533 -1208.35 GPRESSAVG: 3551000 665.115 103.511 198.089 100.189 522.827 44.4441 219.372 60.2518 -1201.23 TIMING: 3551000 CPU: 52604.4, 0.0229596/step Wall: 52604.4, 0.0229596/step, 23.6484 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3551000 6402.1419 12257.3693 5024.7416 247.0082 -113503.5914 1207.4502 3.0144 0.0000 35463.6541 -52898.2116 310.7105 -88361.8657 -52713.7696 310.1420 -11878.0286 226.9562 455466.3134 -7.2855 -4.4301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3551000 WRITING COORDINATES TO DCD FILE AT STEP 3551000 WRITING COORDINATES TO RESTART FILE AT STEP 3551000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3551000 FINISHED WRITING RESTART VELOCITIES SMD 3551100 -11.3621 -5.05808 -30.0382 0 0 -32.9302 PRESSURE: 3551100 -11550.9 -49.0283 471.483 -49.0283 -12110 -36.8696 473.327 -41.8722 -13669.5 GPRESSURE: 3551100 507.024 98.0046 252.652 157.659 171.131 68.2853 351.509 -31.0654 -1641.06 PRESSAVG: 3551100 581.774 141.401 112.704 141.401 498.48 156.267 119.034 152.969 -1151.27 GPRESSAVG: 3551100 586.495 135.912 111.964 141.479 497.309 160.505 107.49 155.722 -1152.22 ENERGY: 3551100 6468.5679 12230.0397 5037.7973 224.0665 -113408.3439 1104.0705 2.0344 0.0000 35561.8217 -52779.9460 311.5706 -88341.7677 -52594.5802 311.8466 -12443.4615 -320.9679 455077.8032 -23.6707 -22.8054 SMD 3551200 -10.533 -5.09843 -30.1894 0 -0 19.2618 PRESSURE: 3551200 -11275.6 103.579 171.062 103.579 -11543 -113.006 171.28 -110.732 -13147.1 GPRESSURE: 3551200 1067.04 141.674 269.289 104.143 699.892 -152.44 344.285 -142.498 -863.877 PRESSAVG: 3551200 726.053 91.0415 240.38 91.0415 402.468 17.8326 243.108 13.3181 -1051.77 GPRESSAVG: 3551200 731.073 88.0648 241.077 103.233 405.527 18.2677 252.129 13.7531 -1049.18 ENERGY: 3551200 6372.9248 12306.4317 5047.1510 242.4835 -113461.0746 1203.1293 1.1646 0.0000 35454.8503 -52832.9394 310.6333 -88287.7897 -52638.9567 311.9352 -11988.5558 301.0189 454742.0043 25.5848 29.1401 LDB: ============= START OF LOAD BALANCING ============== 52616.6 LDB: ============== END OF LOAD BALANCING =============== 52616.6 SMD 3551300 -10.9443 -5.16557 -30.525 0 -0 135.468 PRESSURE: 3551300 -11908.5 21.3154 16.916 21.3154 -11709 242.748 23.7513 252.1 -13512.4 GPRESSURE: 3551300 671.441 50.2084 73.1795 233.624 696.17 249.045 109.634 152.631 -1051.72 PRESSAVG: 3551300 677.525 91.9812 124.712 91.9812 453.241 68.9592 127.089 76.0967 -1177.5 GPRESSAVG: 3551300 677.758 104.356 131.07 75.9277 445.273 74.5634 128.418 72.1449 -1174.35 ENERGY: 3551300 6399.4711 12225.4918 5031.4807 251.2795 -113373.9693 1130.2479 1.0569 0.0000 35519.1564 -52815.7849 311.1968 -88334.9413 -52629.4188 311.0862 -12376.6171 105.2969 454760.7021 -15.5783 -17.1069 LDB: ============= START OF LOAD BALANCING ============== 52618.9 LDB: TIME 52618.9 LOAD: AVG 1.5107 MAX 1.5508 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22699 LDB: TIME 52618.9 LOAD: AVG 1.5107 MAX 1.5508 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22699 LDB: ============== END OF LOAD BALANCING =============== 52618.9 SMD 3551400 -11.2275 -4.61905 -30.0084 0 0 -44.3361 PRESSURE: 3551400 -12024.1 337.806 -49.8236 337.806 -12195.4 -112.432 -46.8833 -105.791 -13750.3 GPRESSURE: 3551400 202.908 281.144 -86.0425 173.686 111.561 -210.151 -26.7363 109.052 -1728.18 PRESSAVG: 3551400 685.323 32.2867 103.331 32.2867 446.115 89.6408 112.255 96.5144 -1091.84 GPRESSAVG: 3551400 680.363 20.0841 101.457 34.1304 441.104 78.8823 101.453 96.183 -1104.95 ENERGY: 3551400 6490.5051 12383.6256 4991.3416 241.7839 -113099.0439 857.9784 0.4805 0.0000 35431.6469 -52701.6819 310.4301 -88133.3289 -52515.2729 311.5806 -12656.5955 -471.2357 455075.4626 13.2002 5.5050 SMD 3551500 -10.8741 -4.98557 -30 0 0 -47.6056 PRESSURE: 3551500 -11460.3 -425.692 126.446 -425.692 -11839.9 -176.279 135.565 -177.22 -13308.7 GPRESSURE: 3551500 633.101 -351.696 149.358 -496.375 410.663 8.51819 328.055 -68.9677 -1225.21 PRESSAVG: 3551500 607.391 -44.5857 140.506 -44.5857 471.504 93.2955 145.703 93.6627 -1094.55 GPRESSAVG: 3551500 614.672 -35.0432 132.357 -40.6393 475.351 108.625 151.381 90.8932 -1090.59 ENERGY: 3551500 6467.6827 12237.4229 4996.7391 244.1388 -113544.2746 1152.8925 0.6994 0.0000 35716.2121 -52728.4872 312.9232 -88444.6993 -52538.3030 311.5259 -12202.9506 -60.4824 454128.8971 -5.2188 -0.1885 SMD 3551600 -11.227 -4.97622 -30.0149 0 0 -42.7777 PRESSURE: 3551600 -12200.1 56.4895 68.8781 56.4895 -12328.9 193.156 80.374 191.383 -13319.4 GPRESSURE: 3551600 201.523 -45.5769 371.781 125.287 -284.747 163.92 242.122 2.81711 -1340.72 PRESSAVG: 3551600 651.636 -43.9772 53.0055 -43.9772 419.067 21.932 64.8235 21.6963 -1093.01 GPRESSAVG: 3551600 648.841 -50.1222 59.2831 -45.6368 416.034 20.9627 67.9073 30.6186 -1088.29 ENERGY: 3551600 6437.2192 12322.1173 5071.0410 228.8161 -113170.7271 1023.9635 1.3184 0.0000 35366.3190 -52719.9327 309.8577 -88086.2517 -52526.5722 310.3936 -12616.1543 -474.6466 456693.3202 -7.4343 -7.8041 SMD 3551700 -11.0434 -4.84098 -30.2139 0 -0 26.0085 PRESSURE: 3551700 -11689.5 -2.34536 200.457 -2.34536 -12160 -47.096 208.371 -45.1904 -12934.7 GPRESSURE: 3551700 912.458 39.5605 247.528 143.783 267.21 -216.674 -58.3962 7.41917 -978.85 PRESSAVG: 3551700 665.971 -5.5199 91.476 -5.5199 367.906 21.3381 101.485 20.3106 -984.59 GPRESSAVG: 3551700 662.815 -0.134018 91.8956 -1.85852 365.78 21.272 95.1008 6.40113 -989.842 ENERGY: 3551700 6493.5931 12235.6436 5013.5549 244.2280 -113146.0667 1075.5524 1.8963 0.0000 35443.1292 -52638.4692 310.5307 -88081.5983 -52457.8381 310.2511 -12261.4143 66.9393 456152.2634 16.4287 12.9178 SMD 3551800 -10.9683 -4.44388 -30.174 0 -0 11.8098 PRESSURE: 3551800 -11682.5 -190.489 51.1342 -190.489 -12118 -80.6278 57.5802 -81.112 -13415.7 GPRESSURE: 3551800 671.614 -56.8715 11.3256 -27.1094 339.859 -82.9279 65.8542 -3.74519 -1231.47 PRESSAVG: 3551800 798.712 -71.4252 185.083 -71.4252 386.703 52.4494 191.93 55.7067 -1209.96 GPRESSAVG: 3551800 790.992 -80.9399 186.083 -66.0045 395.34 49.5374 196.33 61.353 -1206.64 ENERGY: 3551800 6460.6994 12251.7295 5076.9860 260.4732 -113427.4480 1229.9465 1.1634 0.0000 35539.6585 -52606.7915 311.3764 -88146.4500 -52419.4899 311.1643 -12405.3996 -73.3325 455063.3282 -8.1823 -6.7685 SMD 3551900 -10.9825 -4.85939 -30.101 0 0 -13.9094 PRESSURE: 3551900 -11381.9 -297.798 -354.031 -297.798 -11642.4 -36.73 -343.368 -33.81 -13004.7 GPRESSURE: 3551900 628.895 -189.548 -194.403 -240.866 476.228 52.8226 -86.9822 20.8056 -844.746 PRESSAVG: 3551900 709.045 -50.8364 -116.952 -50.8364 468.305 -56.1076 -107.952 -53.3753 -1142.1 GPRESSAVG: 3551900 710.756 -41.6676 -126.171 -54.9025 465.486 -58.1086 -107.712 -52.9942 -1145.96 ENERGY: 3551900 6356.7340 12428.2462 5068.1397 249.8623 -113595.1360 1477.2134 1.3524 0.0000 35363.2002 -52650.3877 309.8304 -88013.5879 -52467.3406 312.0026 -12009.6523 86.7923 454120.8093 11.7500 10.0954 SMD 3552000 -11.3002 -4.57917 -29.7482 0 0 -136.787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3552000 -11361.2 -36.3862 -50.7499 -36.3862 -11265.8 -284.66 -43.8474 -290.176 -12607.7 GPRESSURE: 3552000 749.622 15.0784 294.822 -144.503 683.318 -184.076 260.527 -171.294 -535.972 PRESSAVG: 3552000 669.303 1.38737 12.304 1.38737 477.373 -108.407 23.5336 -108.429 -1273.34 GPRESSAVG: 3552000 670.573 -10.5329 19.0937 1.63703 474.766 -96.3067 20.9833 -108.791 -1271.15 TIMING: 3552000 CPU: 52627.3, 0.0229143/step Wall: 52627.3, 0.0229143/step, 23.5954 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3552000 6321.9451 12461.7203 5039.7118 241.6730 -113297.5251 1035.3372 2.0429 0.0000 35372.8536 -52822.2414 309.9149 -88195.0950 -52625.7433 310.6674 -11744.8914 298.9893 454489.1922 -42.2210 -41.9372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3552000 WRITING COORDINATES TO DCD FILE AT STEP 3552000 WRITING COORDINATES TO RESTART FILE AT STEP 3552000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3552000 FINISHED WRITING RESTART VELOCITIES SMD 3552100 -11.3458 -4.52618 -29.7628 0 0 -132.09 PRESSURE: 3552100 -11389 362.85 -32.4194 362.85 -11826 -78.124 -21.0482 -78.7522 -13551.5 GPRESSURE: 3552100 868.062 158.38 118.602 274.055 415.322 -73.3815 106.39 -57.785 -1439.07 PRESSAVG: 3552100 697.007 2.32606 37.9778 2.32606 479.682 -26.2625 44.1827 -29.2576 -1157.8 GPRESSAVG: 3552100 695.586 10.8368 35.7689 -12.2881 480.871 -41.721 57.5135 -17.6865 -1155.16 ENERGY: 3552100 6375.1977 12199.5059 5089.4267 251.4844 -113728.6269 1247.4186 2.1030 0.0000 35703.4600 -52860.0305 312.8115 -88563.4905 -52662.4994 310.7009 -12255.5053 -51.8958 454155.8167 6.2950 7.0997 SMD 3552200 -10.9013 -4.37802 -30.001 0 0 -49.6947 PRESSURE: 3552200 -11230.5 -180.812 -219.661 -180.812 -11913 222.776 -201.348 222.414 -13330.1 GPRESSURE: 3552200 791.43 16.7345 -219.643 112.347 483.902 472.307 -241.464 128.115 -1058.51 PRESSAVG: 3552200 714.913 -81.6322 65.6169 -81.6322 463.091 -1.00494 79.7213 -1.08717 -1172.03 GPRESSAVG: 3552200 722.109 -74.9633 71.7148 -85.5751 472.747 2.3761 62.6948 5.67861 -1172.36 ENERGY: 3552200 6532.9735 12249.8347 4977.5987 255.9138 -113426.1060 1061.2422 2.3361 0.0000 35441.3178 -52904.8892 310.5148 -88346.2070 -52724.7771 311.3496 -12157.8974 72.2738 454317.1857 1.9904 7.4987 SMD 3552300 -11.2541 -4.12498 -30.1301 0 0 -5.16114 PRESSURE: 3552300 -11357.6 -185.693 189.081 -185.693 -11948.6 2.19742 209.646 3.31594 -13637.5 GPRESSURE: 3552300 988.502 -119.777 212.248 -57.5968 431.493 -103.752 -30.7086 62.9453 -1308.99 PRESSAVG: 3552300 810.049 -114.871 -10.1419 -114.871 514.783 -125.331 8.80137 -127.814 -1243.08 GPRESSAVG: 3552300 815.935 -113.27 -22.6162 -101.959 511.067 -118.352 6.81623 -140.089 -1250.01 ENERGY: 3552300 6516.9533 12339.8283 5005.8921 228.6034 -113599.6341 1354.5605 2.4538 0.0000 35262.7820 -52888.5608 308.9506 -88151.3428 -52702.5194 310.6277 -12314.5362 37.0026 454230.0591 27.2508 25.6632 SMD 3552400 -11.1392 -4.26786 -29.8771 0 0 -93.4306 PRESSURE: 3552400 -11658.6 -43.2044 -182.232 -43.2044 -12023.9 263.553 -164.382 271.297 -13520.3 GPRESSURE: 3552400 790.811 -80.7246 -71.4529 -108.297 468.872 145.981 -28.5772 123.116 -1133.79 PRESSAVG: 3552400 784.696 21.6188 97.1339 21.6188 379.312 -16.1664 118.532 -13.5468 -1258.48 GPRESSAVG: 3552400 769.585 20.7648 102.694 18.7875 380.162 -25.0727 125.135 -21.422 -1251.74 ENERGY: 3552400 6470.0122 12279.3958 4945.4517 245.4876 -113490.0677 1187.5941 2.0340 0.0000 35503.3151 -52856.7771 311.0580 -88360.0922 -52665.1346 309.8157 -12400.9578 41.9650 454278.5140 -31.4915 -33.9966 SMD 3552500 -10.9189 -4.49714 -30.1409 0 0 -2.12525 PRESSURE: 3552500 -11397.7 -328.046 -385.627 -328.046 -11593.7 -407.623 -371.21 -396.862 -13226.6 GPRESSURE: 3552500 951.576 -293.529 -284 -342.407 755.089 -96.2887 -199.318 -174.469 -1275.67 PRESSAVG: 3552500 817.785 -28.4289 -42.1668 -28.4289 352.051 -63.0167 -24.9255 -48.9457 -1109.29 GPRESSAVG: 3552500 823.952 -39.892 -39.1645 -26.4583 343.016 -58.5434 -21.4831 -40.9782 -1121.63 ENERGY: 3552500 6494.5340 12346.1177 4994.2618 247.2057 -113731.6547 1488.6062 1.3140 0.0000 35305.5982 -52854.0171 309.3257 -88159.6153 -52668.1477 310.3703 -12072.6417 143.6667 455608.0405 20.1819 15.1127 SMD 3552600 -10.7844 -4.48198 -30.3272 0 -0 62.2575 PRESSURE: 3552600 -11240.5 -63.7557 19.5788 -63.7557 -11885.5 -230.758 23.1371 -223.152 -13323 GPRESSURE: 3552600 802.54 75.5308 -90.0829 8.54658 291.312 -90.7767 116.18 -272.109 -1289.45 PRESSAVG: 3552600 800.841 -165.032 -68.8561 -165.032 432.156 -89.0753 -58.5065 -76.6551 -1276.95 GPRESSAVG: 3552600 797.59 -154.74 -75.4669 -164.04 436.749 -87.9206 -65.6165 -73.57 -1263.5 ENERGY: 3552600 6477.2132 12272.3424 5054.2247 250.3757 -113628.3535 1400.4438 0.3938 0.0000 35205.9288 -52967.4312 308.4525 -88173.3600 -52780.7557 310.0311 -12149.6535 -65.2007 455780.2412 -14.6511 -9.7188 SMD 3552700 -10.7564 -4.61928 -30.1746 0 -0 8.88468 PRESSURE: 3552700 -11199.7 218.366 327.929 218.366 -12087.6 -44.7355 346.991 -50.1537 -13910.6 GPRESSURE: 3552700 700.81 184.15 234.848 116.371 52.7017 -78.7597 237.272 -96.7912 -1805.22 PRESSAVG: 3552700 877.28 -69.442 35.24 -69.442 447.609 7.89891 46.7358 6.897 -1281.76 GPRESSAVG: 3552700 874.936 -74.9404 40.4596 -74.5511 453.334 2.6145 48.3144 -1.26105 -1280.91 ENERGY: 3552700 6406.3091 12306.4774 5016.9357 245.3935 -113350.9292 1167.6971 1.9028 0.0000 35189.5283 -53016.6853 308.3088 -88206.2136 -52831.2210 309.9009 -12399.3222 -350.5683 455923.0762 14.3753 15.7862 SMD 3552800 -11.2792 -4.72786 -29.6631 0 0 -169.136 PRESSURE: 3552800 -11452.5 54.0555 -77.3652 54.0555 -11571 -445.739 -60.5539 -451.821 -13771.5 GPRESSURE: 3552800 961.422 -122.051 -53.3605 134.055 705.119 -217.788 4.36163 -275.315 -1293.14 PRESSAVG: 3552800 866.69 -72.6506 -11.3117 -72.6506 394.183 -66.6592 7.89254 -73.9176 -1273.98 GPRESSAVG: 3552800 868.705 -68.1243 -14.8907 -64.7695 398.062 -66.9973 4.39566 -73.1751 -1275.69 ENERGY: 3552800 6405.7688 12142.5282 4984.4320 250.5841 -113579.0691 1337.0261 2.4004 0.0000 35352.7809 -53103.5486 309.7391 -88456.3295 -52913.6119 308.5917 -12265.0174 124.4674 455200.7305 -4.3691 -2.9731 SMD 3552900 -11.3041 -4.79592 -29.9562 0 0 -67.6677 PRESSURE: 3552900 -11914.3 202.655 -28.5677 202.655 -11808 136.833 -15.149 133.939 -13902.1 GPRESSURE: 3552900 609.074 104.194 3.78149 224.084 618.081 30.6208 -49.0518 117.909 -1343.88 PRESSAVG: 3552900 763.162 -7.61869 42.0754 -7.61869 447.078 -74.975 56.595 -77.8218 -1311.44 GPRESSAVG: 3552900 769.018 -11.1688 39.2507 -13.0508 434.524 -66.7681 64.7882 -87.7175 -1310.2 ENERGY: 3552900 6394.3964 12379.3540 5016.2827 244.1047 -113434.7043 1138.6546 2.5699 0.0000 35159.5508 -53099.7912 308.0461 -88259.3420 -52912.3261 309.1587 -12541.4603 -38.9096 455307.8707 -33.7324 -35.5536 SMD 3553000 -11.1734 -4.60242 -30.1952 0 -0 15.0061 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3553000 -11035 -377.509 247.194 -377.509 -12073.4 -218.445 257.008 -221.487 -13193.8 GPRESSURE: 3553000 1190.71 22.4481 315.256 -286.431 463.243 -208.784 265.383 -324.631 -846.356 PRESSAVG: 3553000 741.983 -43.0845 60.042 -43.0845 554.551 -79.171 70.0191 -84.6293 -1208.04 GPRESSAVG: 3553000 734.743 -32.1952 71.9782 -48.1497 558.515 -82.3659 56.6242 -90.0041 -1211.19 TIMING: 3553000 CPU: 52650.2, 0.0228891/step Wall: 52650.2, 0.0228891/step, 23.5631 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3553000 6430.6422 12313.5048 4986.0623 239.5265 -113368.7279 956.7763 2.1502 0.0000 35401.2650 -53038.8006 310.1639 -88440.0656 -52850.7681 309.9222 -12100.7603 269.1981 454587.8715 29.4985 27.3575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3553000 WRITING COORDINATES TO DCD FILE AT STEP 3553000 WRITING COORDINATES TO RESTART FILE AT STEP 3553000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3553000 FINISHED WRITING RESTART VELOCITIES SMD 3553100 -11.3604 -4.62812 -29.8939 0 0 -89.9937 PRESSURE: 3553100 -11622.8 -432.052 -504.162 -432.052 -11889.2 -298.914 -485.059 -298.718 -13224 GPRESSURE: 3553100 647.84 -153.291 -309.415 -277.671 369.431 -224.462 -316.079 -99.001 -1073.17 PRESSAVG: 3553100 748.089 8.17984 -0.790943 8.17984 531.472 -103.653 13.3789 -104.01 -1186.22 GPRESSAVG: 3553100 750.867 -2.04861 1.13766 15.9137 517.906 -112.14 24.0335 -84.3784 -1191.19 ENERGY: 3553100 6439.4397 12329.7040 4962.0495 246.0966 -113559.9798 1212.8600 2.3355 0.0000 35296.7655 -53070.7290 309.2483 -88367.4945 -52884.5675 309.8973 -12245.3487 -18.6338 455519.3795 31.1142 25.8607 SMD 3553200 -11.6035 -4.23746 -29.9436 0 0 -73.0989 PRESSURE: 3553200 -11700.9 -292.626 -149.32 -292.626 -11958.2 -232.651 -125.641 -229.003 -13583.8 GPRESSURE: 3553200 436.695 -134.983 85.0236 -26.8884 221.415 -429.751 -5.92029 -272.893 -1672.03 PRESSAVG: 3553200 701.264 57.7778 -25.2274 57.7778 421.931 -95.8612 -3.97076 -92.6239 -1079.26 GPRESSAVG: 3553200 698.587 60.2744 -23.9672 56.641 427.325 -93.2813 -5.3941 -97.9899 -1079.52 ENERGY: 3553200 6449.4551 12184.2310 4999.5608 242.2669 -113320.0396 1018.7955 3.3029 0.0000 35328.7730 -53093.6545 309.5287 -88422.4275 -52899.9470 309.4668 -12414.2887 -337.9729 455647.8924 14.6451 15.4633 SMD 3553300 -11.5001 -4.32356 -30.1453 0 0 -3.3786 PRESSURE: 3553300 -11631.4 -90.7228 -250.619 -90.7228 -11814.8 -264.679 -234.6 -266.734 -13248.4 GPRESSURE: 3553300 537.208 -109.684 -2.50469 15.0375 144.456 -99.2568 -69.4824 -178.384 -1602.08 PRESSAVG: 3553300 691.973 -14.184 -54.0862 -14.184 504.588 -132.224 -35.669 -132.925 -1181.58 GPRESSAVG: 3553300 691.251 -16.4236 -72.3877 -16.6925 501.301 -132.326 -34.3876 -126.856 -1180.53 ENERGY: 3553300 6423.7378 12324.6110 4998.8838 256.8743 -113252.5183 1085.7872 2.8419 0.0000 35152.3170 -53007.4653 307.9827 -88159.7823 -52814.7672 308.9981 -12231.5253 -306.8064 455118.3675 4.9947 4.0083 SMD 3553400 -11.6473 -4.65019 -30.0316 0 0 -43.2245 PRESSURE: 3553400 -11366.1 111.347 -148.252 111.347 -11434.4 -63.3187 -131.206 -62.7973 -12817.5 GPRESSURE: 3553400 525.453 -24.8166 -83.257 68.4173 580.652 -46.839 -47.3311 -21.4694 -1020.21 PRESSAVG: 3553400 608.056 -56.489 28.4329 -56.489 467.167 -110.935 42.6346 -110.654 -1231.62 GPRESSAVG: 3553400 609.231 -45.2759 36.5871 -55.5463 476.422 -107.614 45.2715 -109.794 -1230.19 ENERGY: 3553400 6408.2136 12140.0242 4917.1760 247.0917 -113521.0393 1428.9578 4.1747 0.0000 35243.7640 -53131.6371 308.7839 -88375.4011 -52943.2856 308.6535 -11872.6492 28.6321 456018.1792 -52.1333 -48.1798 SMD 3553500 -11.2642 -4.34638 -29.664 0 0 -171.256 PRESSURE: 3553500 -11862.2 175.515 109.448 175.515 -12018.8 147.372 128.334 140.131 -13775.6 GPRESSURE: 3553500 216.934 117.207 -101.628 173.082 -299.972 178.149 -57.8451 35.6268 -1648.43 PRESSAVG: 3553500 702.03 -31.9315 -61.4908 -31.9315 472.614 -73.2338 -44.3958 -74.6532 -1061.22 GPRESSAVG: 3553500 704.743 -44.2757 -58.456 -36.7599 473.155 -77.9774 -50.3045 -90.0881 -1056.05 ENERGY: 3553500 6455.7833 12190.0008 4984.2813 235.8097 -113398.9659 1087.6734 3.6041 0.0000 35295.4047 -53146.4087 309.2364 -88441.8134 -52962.6225 308.7299 -12552.1983 -577.1566 456672.0334 37.8081 40.6166 SMD 3553600 -10.7553 -4.47776 -30.2432 0 -0 29.5978 PRESSURE: 3553600 -11539.5 247.272 196.559 247.272 -12134.4 -47.096 212.335 -54.1704 -12593.3 GPRESSURE: 3553600 756.054 35.6384 44.7166 293.401 433.049 242.238 160.148 142.021 -686.416 PRESSAVG: 3553600 760.263 -30.8853 -65.0001 -30.8853 436.607 -28.8523 -47.641 -36.2394 -1126.51 GPRESSAVG: 3553600 767.018 -35.7776 -58.2997 -20.533 441.147 -31.9491 -54.8472 -20.9359 -1132.35 ENERGY: 3553600 6295.3180 12271.9909 4982.0645 245.9155 -113668.8757 1381.0817 1.9562 0.0000 35361.0771 -53129.4718 309.8118 -88490.5489 -52940.3144 309.6913 -12089.0935 167.5624 455832.0404 23.4548 25.2700 SMD 3553700 -11.0417 -4.88493 -30.5798 0 -0 146.184 PRESSURE: 3553700 -12056.1 67.1115 -342.628 67.1115 -12130.1 587.391 -323.042 583.363 -13432.4 GPRESSURE: 3553700 638.383 -109.09 -195.845 43.8362 518.483 432.984 -20.6482 499.635 -1533.64 PRESSAVG: 3553700 670.884 -11.0626 -30.9541 -11.0626 466.682 -22.8792 -13.053 -29.9069 -1157.24 GPRESSAVG: 3553700 671.556 -15.9223 -44.2847 -18.7088 465.623 -18.6167 -6.98813 -40.8678 -1156.89 ENERGY: 3553700 6459.8654 12297.6631 5022.3254 247.9736 -113693.9254 1408.4645 3.3772 0.0000 35127.2020 -53127.0541 307.7627 -88254.2561 -52941.0235 309.1900 -12539.5459 -125.5907 455098.4249 -6.5588 -6.5687 SMD 3553800 -10.8927 -4.5002 -30.1374 0 0 -7.85372 PRESSURE: 3553800 -12225.4 -267.343 -384.517 -267.343 -12151.3 -49.9645 -363.337 -55.3574 -13431.3 GPRESSURE: 3553800 435.947 -210.721 -141.591 -115.327 383.004 -146.84 -346.455 -227.729 -1323.01 PRESSAVG: 3553800 705.119 -7.28739 -82.0297 -7.28739 431.267 21.8705 -59.4764 15.1262 -1101.27 GPRESSAVG: 3553800 695.186 6.09748 -73.7397 -1.56811 427.249 18.9479 -55.8203 23.7489 -1093.14 ENERGY: 3553800 6407.7177 12256.9558 4976.9522 245.3173 -113668.1284 1387.8167 3.9612 0.0000 35274.9040 -53114.5034 309.0568 -88389.4075 -52927.7240 309.1166 -12602.6556 -168.0212 454955.2114 11.7048 9.7639 SMD 3553900 -10.8348 -3.88296 -30.0754 0 0 -29.7322 PRESSURE: 3553900 -11681 226.105 -193.752 226.105 -12238.3 14.8878 -176.933 9.45662 -13213.1 GPRESSURE: 3553900 792.591 77.8977 -93.8805 74.363 398.985 -166.205 -112.227 -5.18567 -1158.09 PRESSAVG: 3553900 851.308 126.41 -38.4007 126.41 381.452 11.9202 -16.7253 9.28437 -1213.7 GPRESSAVG: 3553900 845.982 119.246 -37.6637 121.232 383.648 11.9866 -28.7594 -1.7886 -1223.59 ENERGY: 3553900 6443.6561 12341.4704 5021.4743 256.6187 -113575.8890 1266.1411 3.9078 0.0000 35183.6885 -53058.9321 308.2576 -88242.6206 -52870.0832 309.9048 -12377.5044 11.1617 454482.3624 6.3530 2.0127 SMD 3554000 -10.6223 -3.8906 -30.615 0 -0 157.36 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3554000 -11083.8 -101.153 -342.421 -101.153 -11165.6 93.9393 -329.273 93.8715 -12323.7 GPRESSURE: 3554000 1374.72 -180.318 -121.274 143.774 1017.76 -136.823 -51.7932 -3.03509 -182.704 PRESSAVG: 3554000 678.103 -18 36.1266 -18 333.965 88.5901 50.9895 85.4173 -1109.59 GPRESSAVG: 3554000 680.123 -23.0551 34.9369 -8.10905 331.932 94.2572 60.5496 91.5021 -1109.39 TIMING: 3554000 CPU: 52673.1, 0.022908/step Wall: 52673.1, 0.022908/step, 23.5761 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3554000 6418.6183 12287.7296 5013.5709 240.4044 -113839.7793 1566.0381 2.7230 0.0000 35350.0860 -52960.6090 309.7155 -88310.6951 -52778.8747 309.5096 -11524.3308 736.5914 452813.2157 -32.5061 -32.4449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3554000 WRITING COORDINATES TO DCD FILE AT STEP 3554000 WRITING COORDINATES TO RESTART FILE AT STEP 3554000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3554000 FINISHED WRITING RESTART VELOCITIES SMD 3554100 -11.5273 -4.31359 -29.9863 0 0 -61.3952 PRESSURE: 3554100 -10848.8 -182.797 -97.0795 -182.797 -11103.9 -562.341 -83.8433 -578.605 -12930.7 GPRESSURE: 3554100 1202.02 -114.434 5.37001 -184.084 903.162 -489.71 77.3657 -468.982 -903.077 PRESSAVG: 3554100 660.521 -40.1046 74.3867 -40.1046 513.555 136.194 89.6668 128.954 -1145.1 GPRESSAVG: 3554100 661.525 -31.6589 71.0011 -47.9802 517.365 128.118 95.5836 129.146 -1133.76 ENERGY: 3554100 6372.8211 12308.1371 5049.6968 252.4490 -113904.7314 1433.5954 2.6047 0.0000 35443.7992 -53041.6281 310.5365 -88485.4273 -52856.2897 310.2736 -11627.8239 400.7012 453744.5202 9.6579 15.0424 SMD 3554200 -11.5848 -4.33132 -29.6408 0 0 -181.764 PRESSURE: 3554200 -11398.7 -300.293 -122.478 -300.293 -11743.7 187.542 -108.213 171.86 -12766.7 GPRESSURE: 3554200 748.942 -138.627 -28.8603 -192.865 582.513 181.614 -54.6891 298.056 -847.963 PRESSAVG: 3554200 605.062 -83.8725 73.7773 -83.8725 478.604 -1.8903 90.2676 -17.0548 -1104.3 GPRESSAVG: 3554200 607.468 -78.5147 74.9388 -80.1565 481.504 -1.08898 91.6714 -10.3366 -1109.99 ENERGY: 3554200 6333.9980 12321.2687 4986.7776 243.3768 -113558.3122 1275.6573 2.0275 0.0000 35418.2556 -52976.9508 310.3127 -88395.2064 -52783.9956 310.5776 -11969.7061 161.1640 454506.1740 -6.8780 -7.0074 SMD 3554300 -11.2503 -4.74471 -30.2321 0 -0 23.3117 PRESSURE: 3554300 -11744.8 -258.593 246.179 -258.593 -11828 263.439 260.653 252.327 -13765.8 GPRESSURE: 3554300 869.072 -273.324 268.014 -360.162 631.346 15.7522 448.428 224.746 -1584.02 PRESSAVG: 3554300 664.569 -35.3094 -46.5558 -35.3094 522.233 107.026 -33.7166 92.1167 -1207.52 GPRESSAVG: 3554300 669.019 -31.1644 -54.8028 -39.54 524.511 109.754 -39.0595 94.8004 -1207.66 ENERGY: 3554300 6460.3303 12384.4334 4977.5684 257.4571 -113377.7730 1225.9326 1.1787 0.0000 35117.2097 -52953.6628 307.6752 -88070.8725 -52767.8285 310.1171 -12446.2278 -27.8687 454599.9461 -6.9054 -4.7093 SMD 3554400 -11.1387 -4.51555 -30.1323 0 0 -11.7128 PRESSURE: 3554400 -11825.5 93.8381 292.283 93.8381 -11971 37.5637 306.944 29.3715 -13608.5 GPRESSURE: 3554400 739.039 -35.8814 233.068 -47.7961 488.581 -68.9951 342.882 12.3778 -1349.13 PRESSAVG: 3554400 621.028 -72.1558 133.482 -72.1558 473.854 9.33836 149.162 0.85312 -1155.24 GPRESSAVG: 3554400 620.66 -81.6105 136.094 -70.1779 464.023 9.13067 145.718 -1.11311 -1158.29 ENERGY: 3554400 6477.9674 12194.2522 5052.7950 249.4351 -113529.7961 1306.3479 1.0343 0.0000 35306.6342 -52941.3299 309.3348 -88247.9642 -52761.4931 310.2504 -12468.3211 -40.5031 455717.7658 -20.1194 -24.5370 SMD 3554500 -10.9345 -4.62445 -30.4311 0 -0 91.7559 PRESSURE: 3554500 -12030.4 135.592 -37.1501 135.592 -11817.6 98.8127 -24.8539 92.5105 -13880.3 GPRESSURE: 3554500 415.289 170.051 -158.841 -2.71554 644.913 89.5646 -75.6591 1.33252 -1500.3 PRESSAVG: 3554500 745.223 74.6987 33.5035 74.6987 457.199 46.5721 46.324 34.3527 -1252.12 GPRESSAVG: 3554500 737.494 71.4744 36.4551 75.8522 450.764 43.5757 48.4229 26.7746 -1243.54 ENERGY: 3554500 6378.7029 12353.4379 5024.0799 261.6484 -113255.3448 1105.4590 1.9542 0.0000 35179.9495 -52950.1130 308.2248 -88130.0625 -52767.6041 309.9348 -12576.1236 -146.6995 455414.8823 -16.5670 -18.4282 SMD 3554600 -10.9065 -4.84713 -30.4768 0 -0 107.263 PRESSURE: 3554600 -11851.7 -531.252 163.837 -531.252 -11865 22.215 171.816 15.5812 -13205.6 GPRESSURE: 3554600 577.795 -271.53 101.597 -374.176 361.84 -48.4313 140.163 59.8369 -957.474 PRESSAVG: 3554600 730.773 -43.7422 21.2642 -43.7422 558.829 14.0991 33.8338 10.0734 -1125.36 GPRESSAVG: 3554600 736.156 -36.3487 15.507 -35.2826 558.788 20.4897 30.7137 8.16254 -1136.2 ENERGY: 3554600 6438.1952 12252.8647 5052.6318 245.8709 -113456.2120 1282.8622 1.4552 0.0000 35224.2250 -52958.1070 308.6128 -88182.3320 -52772.9103 309.4436 -12307.4041 -5.9463 454676.0171 54.7475 52.9147 SMD 3554700 -10.8305 -4.74741 -30.0086 0 0 -55.7394 PRESSURE: 3554700 -11427.5 143.201 164.33 143.201 -12209.8 -212.599 167.098 -212.018 -13330.8 GPRESSURE: 3554700 511.991 101.862 147.817 155.581 -124.079 -89.4699 191.078 -60.5459 -1410.64 PRESSAVG: 3554700 804.367 10.608 92.021 10.608 452.057 -65.6549 98.3722 -67.8233 -1227.02 GPRESSAVG: 3554700 797.036 5.26871 93.7693 8.47014 459.841 -68.9825 90.1906 -52.9328 -1232.8 ENERGY: 3554700 6341.9540 12304.0317 4962.6855 242.8983 -113331.7306 1092.8372 0.4877 0.0000 35304.8554 -53081.9808 309.3192 -88386.8363 -52896.5126 308.5726 -12322.6983 -340.9100 456208.5259 9.8003 8.0266 SMD 3554800 -11.2389 -4.65502 -30.1493 0 0 -7.19998 PRESSURE: 3554800 -10888.4 12.6491 18.2919 12.6491 -11277.6 -21.2402 18.3218 -15.9538 -13040.5 GPRESSURE: 3554800 1286.56 -97.1089 134.655 55.658 877.201 -94.3498 124.844 -73.5514 -974.478 PRESSAVG: 3554800 759.378 94.7245 -49.0164 94.7245 423.705 2.1695 -48.3955 2.8628 -1132.85 GPRESSAVG: 3554800 765.006 85.0261 -45.3936 95.0634 421.357 1.32089 -44.5229 -4.4515 -1123.13 ENERGY: 3554800 6387.7245 12225.4220 4980.8563 248.7872 -113675.9323 1398.0620 0.3256 0.0000 35363.1087 -53071.6460 309.8296 -88434.7547 -52889.0599 308.5718 -11735.4955 396.4260 455671.8651 16.7442 21.0769 SMD 3554900 -10.6921 -4.79437 -29.9884 0 0 -63.4365 PRESSURE: 3554900 -11445.4 -138.355 82.0939 -138.355 -11612.1 -393.149 83.3362 -396.967 -13415.4 GPRESSURE: 3554900 864.36 52.9035 55.2361 16.6585 559.756 -148.622 -153.365 -125.494 -1227.87 PRESSAVG: 3554900 831.545 -49.5059 -16.5569 -49.5059 395.458 -91.7999 -15.4881 -92.7887 -1281.54 GPRESSAVG: 3554900 834.184 -36.1429 -14.4336 -68.7112 400.731 -82.4686 -12.2728 -94.1383 -1274.25 ENERGY: 3554900 6276.4074 12304.7922 5030.2829 247.7194 -113511.3587 1261.6312 0.1511 0.0000 35313.1113 -53077.2633 309.3915 -88390.3746 -52883.3440 309.2055 -12157.6178 65.4159 455192.7435 -18.1795 -13.1104 SMD 3555000 -10.5302 -4.82516 -30.3138 0 -0 49.2503 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3555000 -11651.3 -110.7 130.056 -110.7 -11314.2 -448.796 127.057 -453.607 -12679.4 GPRESSURE: 3555000 824.511 -50.0087 -22.2383 -64.7465 793.443 -211.561 -59.6252 -170.125 -697.387 PRESSAVG: 3555000 761.599 -54.478 7.68543 -54.478 554.233 -102.737 4.76576 -105.368 -1233.21 GPRESSAVG: 3555000 771.589 -60.8553 4.24953 -40.614 554.322 -106.896 6.10544 -107.92 -1251.21 TIMING: 3555000 CPU: 52696, 0.0229077/step Wall: 52696, 0.0229077/step, 23.5695 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3555000 6395.0594 12291.6188 4969.1078 253.2974 -113542.6391 1346.4036 0.5742 0.0000 35243.6286 -53042.9493 308.7828 -88286.5779 -52854.9342 309.1057 -11881.6616 306.8559 456015.2764 27.5391 24.8997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3555000 WRITING COORDINATES TO DCD FILE AT STEP 3555000 WRITING COORDINATES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART VELOCITIES SMD 3555100 -10.8085 -5.00628 -30.0262 0 0 -51.0015 PRESSURE: 3555100 -11879.1 -1.85669 -105.73 -1.8567 -11831.6 -340.077 -102.625 -356.406 -13003.1 GPRESSURE: 3555100 661.121 -67.7233 -156.802 -147.336 331.636 -181.399 -139.018 -147.443 -961.027 PRESSAVG: 3555100 784.027 43.626 13.6048 43.626 387.237 -39.3708 12.4902 -51.242 -1144.04 GPRESSAVG: 3555100 781.941 44.241 16.1075 32.9106 378.009 -36.9837 21.0764 -47.3807 -1136.81 ENERGY: 3555100 6432.8205 12270.1885 5003.8375 225.8992 -113384.9699 1259.2275 0.6164 0.0000 35173.8929 -53018.4875 308.1718 -88192.3804 -52837.3499 309.5620 -12237.9499 10.5765 455877.6166 9.0751 7.7134 SMD 3555200 -11.1042 -4.94895 -30.0198 0 0 -53.576 PRESSURE: 3555200 -11739.3 21.7741 -344.037 21.7741 -11810.6 226.32 -337.089 207.076 -13441.5 GPRESSURE: 3555200 547.203 46.2804 -238.623 281.8 249.989 164.943 -275.89 180.359 -1275.34 PRESSAVG: 3555200 754.256 3.56916 53.5504 3.56916 391.158 -63.1687 57.7644 -79.8249 -1232.28 GPRESSAVG: 3555200 752.367 1.17795 49.5497 14.1512 391.716 -71.3997 52.8336 -87.9295 -1231.32 ENERGY: 3555200 6334.7087 12296.7023 5058.2864 253.9624 -113556.2390 1290.1697 1.1518 0.0000 35320.2113 -53001.0465 309.4537 -88321.2577 -52817.8210 309.3416 -12330.4731 -159.3840 455760.9823 -28.9537 -29.0785 LDB: ============= START OF LOAD BALANCING ============== 52708.3 LDB: ============== END OF LOAD BALANCING =============== 52708.3 SMD 3555300 -11.2924 -4.61442 -30.027 0 0 -51.4059 PRESSURE: 3555300 -11466.4 -190.856 323.918 -190.856 -11799.1 -312.645 325.774 -326.475 -13070.6 GPRESSURE: 3555300 825.84 49.5838 270.63 -189.669 495.856 -140.222 319.533 -178.129 -956.472 PRESSAVG: 3555300 662.308 -55.3275 45.0115 -55.3275 564.622 -34.5759 49.7682 -50.3849 -1083.18 GPRESSAVG: 3555300 651.588 -42.1757 45.1633 -60.8979 571.788 -31.2494 40.0247 -43.7509 -1085.16 ENERGY: 3555300 6486.0774 12307.8790 4987.2715 228.9890 -113415.9524 1233.0666 0.9588 0.0000 35134.1925 -53037.5175 307.8239 -88171.7100 -52859.5380 309.3644 -12112.0442 121.7412 454545.1108 47.9178 46.0720 LDB: ============= START OF LOAD BALANCING ============== 52710.6 LDB: TIME 52710.6 LOAD: AVG 1.50844 MAX 1.54085 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2254 LDB: TIME 52710.6 LOAD: AVG 1.50844 MAX 1.54085 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2254 LDB: ============== END OF LOAD BALANCING =============== 52710.6 SMD 3555400 -11.1195 -4.99601 -29.86 0 0 -109.779 PRESSURE: 3555400 -11405.4 102.205 61.696 102.205 -12074 -169.35 65.265 -187.696 -13564 GPRESSURE: 3555400 618.994 -56.7232 -41.4019 -193.958 482.304 -64.6816 185.972 -50.8801 -1336.65 PRESSAVG: 3555400 652.628 -74.1769 73.9652 -74.1769 406.943 -3.70307 77.3291 -18.742 -1149.49 GPRESSAVG: 3555400 654.263 -82.284 66.6861 -67.4323 418.941 -4.8912 83.0293 -23.0867 -1147.01 ENERGY: 3555400 6521.0646 12264.4197 4996.9338 239.3779 -113328.6285 1101.7760 1.0716 0.0000 35253.1177 -52950.8673 308.8659 -88203.9849 -52762.2832 309.0325 -12347.8165 -78.4509 454291.9668 -29.9743 -24.6015 SMD 3555500 -10.7093 -4.47632 -30.4985 0 -0 111.703 PRESSURE: 3555500 -11050.1 609.673 173.591 609.673 -12481.3 -140.43 168.567 -159.733 -13528 GPRESSURE: 3555500 863.004 207.674 146.824 248.061 105.46 -40.9796 333.982 81.4606 -1467.76 PRESSAVG: 3555500 755.206 111.13 31.698 111.13 448.252 4.78531 32.0125 -11.0869 -1111.59 GPRESSAVG: 3555500 764.799 105.794 41.708 108.509 444.958 7.47145 33.5767 -7.60851 -1113.27 ENERGY: 3555500 6483.3028 12211.3878 5039.7845 240.4493 -113361.8516 1195.0016 2.2227 0.0000 35085.2245 -53104.4783 307.3949 -88189.7028 -52922.9937 309.7249 -12353.1420 -166.4305 454150.3982 30.6222 32.1633 SMD 3555600 -11.1152 -4.51808 -30.1623 0 0 -5.46708 PRESSURE: 3555600 -11028.3 -61.4744 -71.3019 -61.4744 -11920.5 29.4124 -71.9451 20.3558 -13217.6 GPRESSURE: 3555600 1053.63 53.1314 16.4337 -50.3243 743.849 -81.4703 -45.6861 125.503 -1009.1 PRESSAVG: 3555600 734.624 76.7968 -44.8396 76.7968 334.059 -22.4136 -48.5217 -37.6906 -1089.7 GPRESSAVG: 3555600 736.926 77.6544 -59.3831 74.7385 332.629 -23.6461 -49.5055 -45.2119 -1092.08 ENERGY: 3555600 6438.9012 12434.2891 4938.7646 228.6254 -113596.5561 1146.1894 0.7072 0.0000 35396.7854 -53012.2937 310.1246 -88409.0791 -52828.3887 309.3384 -12055.4746 262.7927 454783.3726 -7.0069 -7.5098 SMD 3555700 -11.719 -4.7019 -29.6241 0 0 -192.778 PRESSURE: 3555700 -11354.1 54.9693 -224.714 54.9693 -12250.6 167.384 -222.742 152.865 -12665.4 GPRESSURE: 3555700 954.339 51.4095 -147.366 141.259 595.205 101.016 -318.64 84.0643 -412.096 PRESSAVG: 3555700 781.637 -45.6496 -32.4303 -45.6496 300.676 70.6872 -30.6715 59.0966 -1116.2 GPRESSAVG: 3555700 769.175 -36.8793 -29.7407 -35.8303 302.105 67.283 -30.2882 57.12 -1111.23 ENERGY: 3555700 6392.2094 12177.3804 4980.4537 237.3075 -113368.1115 1192.5672 1.6220 0.0000 35316.8215 -53069.7499 309.4240 -88386.5714 -52885.5987 309.3437 -12090.0272 379.1494 455236.3622 -11.2955 -13.3162 SMD 3555800 -11.4328 -4.81721 -29.8436 0 0 -116.857 PRESSURE: 3555800 -12217.2 72.6725 -180.742 72.6725 -11747.2 -221.137 -182.276 -230.342 -12943.7 GPRESSURE: 3555800 676.864 -140.417 -199.76 -43.6292 722.355 -284.72 -213.642 -459.388 -776.759 PRESSAVG: 3555800 668.87 36.618 -60.3412 36.618 312.525 -31.6491 -61.0558 -43.3725 -1058.08 GPRESSAVG: 3555800 672.011 35.7827 -57.2293 25.9708 296.553 -32.4767 -63.1333 -38.6181 -1053.62 ENERGY: 3555800 6393.0086 12276.2334 5035.8133 236.0684 -113251.6214 1025.3402 1.3269 0.0000 35267.9843 -53015.8464 308.9961 -88283.8306 -52832.0228 309.8947 -12302.7266 207.4864 454937.5926 -25.5614 -28.3512 SMD 3555900 -11.0598 -4.68973 -29.9449 0 0 -82.0192 PRESSURE: 3555900 -12399 129.287 -122.516 129.287 -12364.5 47.1262 -118.878 43.9415 -13822.5 GPRESSURE: 3555900 -46.6133 24.7965 -292.913 67.0261 52.8537 -71.6401 -75.2204 -100.136 -1731.48 PRESSAVG: 3555900 672.441 113.025 33.1592 113.025 482.925 -69.3544 35.5605 -75.0737 -1086.67 GPRESSAVG: 3555900 668.618 110.354 30.3404 104.379 483.783 -72.43 41.6131 -77.3204 -1090.27 ENERGY: 3555900 6388.9187 12248.9225 4963.5924 244.0273 -113384.7475 1092.7220 1.0783 0.0000 35439.3279 -53006.1582 310.4973 -88445.4861 -52820.6882 309.9362 -12862.0053 -575.0812 456167.9226 22.8992 20.7118 SMD 3556000 -10.7173 -4.62129 -30.4281 0 -0 85.5036 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3556000 -11044.8 236.9 163.845 236.9 -11674.5 -175.408 170.246 -176.527 -13170.6 GPRESSURE: 3556000 966.504 53.3183 158.555 148.671 632.778 -104.204 80.2683 -308.334 -1131.33 PRESSAVG: 3556000 696.919 -9.31642 26.2853 -9.31642 432.977 10.4309 30.467 8.10477 -1201.29 GPRESSAVG: 3556000 693.579 -21.6639 37.8198 1.74941 435.259 13.1269 30.4623 11.813 -1206.27 TIMING: 3556000 CPU: 52719.1, 0.0230869/step Wall: 52719.1, 0.0230869/step, 23.7474 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3556000 6406.8492 12257.1379 5021.1094 240.1803 -113505.1429 1144.0025 1.1174 0.0000 35464.8737 -52969.8726 310.7212 -88434.7463 -52781.6358 310.1327 -11963.3085 155.9853 455540.4416 -23.7978 -25.8103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3556000 WRITING COORDINATES TO DCD FILE AT STEP 3556000 WRITING COORDINATES TO RESTART FILE AT STEP 3556000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3556000 FINISHED WRITING RESTART VELOCITIES SMD 3556100 -11.3809 -4.9819 -30.017 0 0 -57.6629 PRESSURE: 3556100 -11211.6 -268.935 -68.8657 -268.935 -12441.7 260.793 -66.2628 252.773 -13791.2 GPRESSURE: 3556100 703.833 -288.609 -34.3649 -161.46 -202.266 114.207 -61.3361 85.7659 -1589.45 PRESSAVG: 3556100 779.163 -18.8587 26.1344 -18.8587 389.908 12.8095 31.2214 7.23134 -1177.31 GPRESSAVG: 3556100 780.276 -11.9393 26.5173 -23.1039 392.749 17.2548 22.7578 2.46296 -1171.94 ENERGY: 3556100 6482.2725 12316.7172 4951.1099 243.7934 -113583.4304 1130.4245 0.5067 0.0000 35499.1657 -52959.4404 311.0216 -88458.6062 -52766.3328 310.0505 -12481.5003 -362.6283 455696.5707 -2.7454 0.3619 SMD 3556200 -11.6441 -4.85818 -29.8193 0 0 -126.682 PRESSURE: 3556200 -11358.1 47.1005 261.913 47.1005 -11631.1 -133.385 273.19 -144.293 -13538.2 GPRESSURE: 3556200 626.45 46.8962 286.971 1.04131 540.872 -178.081 246.273 -106.519 -1507.03 PRESSAVG: 3556200 834.33 33.098 71.1411 33.098 495.673 70.6996 80.7186 61.9112 -1335.74 GPRESSAVG: 3556200 842.24 40.0617 60.4041 29.2547 495.122 61.3581 78.4306 63.8134 -1334.42 ENERGY: 3556200 6445.1262 12196.8788 4998.7865 243.1581 -113647.8891 1374.4492 1.1094 0.0000 35345.0986 -53043.2824 309.6718 -88388.3810 -52854.2678 309.6293 -12175.7733 -113.2359 455534.4480 -1.9137 0.9817 SMD 3556300 -11.3784 -4.88704 -30.1121 0 0 -25.3287 PRESSURE: 3556300 -11233.8 -80.3778 4.79743 -80.3778 -11642.6 -54.95 17.7114 -68.4079 -13149.5 GPRESSURE: 3556300 1135.76 -156.178 35.8842 61.8765 829.864 89.3717 -76.7458 -64.3368 -1077.1 PRESSAVG: 3556300 752.334 24.2154 6.8111 24.2154 497.068 -110.757 17.8729 -122.213 -1275.82 GPRESSAVG: 3556300 753.88 18.5826 6.65258 25.8908 503.095 -106.852 25.9255 -108.369 -1274.6 ENERGY: 3556300 6377.4150 12363.4863 4965.1403 244.6269 -113603.5408 1400.0908 1.7209 0.0000 35367.9830 -52883.0774 309.8723 -88251.0605 -52696.7581 310.2743 -12008.6316 296.1717 454902.0425 -8.8063 -5.8741 SMD 3556400 -11.1607 -4.82843 -29.7893 0 0 -137.797 PRESSURE: 3556400 -12023.5 -313.412 -246.947 -313.412 -11699.7 52.0825 -230.414 36.9047 -13892.6 GPRESSURE: 3556400 471.827 -196.193 -330.552 -205.943 431.647 -33.1036 -258.651 41.2799 -1670.14 PRESSAVG: 3556400 816.479 -74.2177 29.3853 -74.2177 534.55 12.0995 43.5755 -2.1329 -1336 GPRESSAVG: 3556400 814.941 -79.0013 42.8007 -64.2296 525.186 5.36397 37.4421 -5.61398 -1333.73 ENERGY: 3556400 6414.8509 12319.4694 4988.3223 255.4799 -113228.2202 1102.8809 2.5291 0.0000 35303.5289 -52841.1589 309.3076 -88144.6878 -52654.4641 309.6571 -12538.5977 -255.5557 456392.3473 5.0111 2.1308 SMD 3556500 -11.2558 -4.44573 -29.8121 0 0 -130.242 PRESSURE: 3556500 -10776 -67.7728 96.1029 -67.7728 -11110.6 -353.868 115.918 -364.751 -13239.7 GPRESSURE: 3556500 1368.64 -107.611 -9.79356 -52.7615 952.122 -196.289 8.87425 -356.89 -1230.72 PRESSAVG: 3556500 725.926 -10.2183 64.1614 -10.2183 497.628 -81.9861 81.5735 -94.64 -1278.2 GPRESSAVG: 3556500 723.921 -19.5269 53.9132 -12.1575 492.378 -82.3631 82.9038 -102.486 -1275.17 ENERGY: 3556500 6422.7130 12338.2224 4938.5219 225.1260 -113268.4818 1387.6257 2.3608 0.0000 35169.0671 -52784.8449 308.1295 -87953.9120 -52599.9602 309.6612 -11708.7617 363.3476 455364.0682 -18.2163 -19.6224 SMD 3556600 -11.3944 -5.11111 -29.8535 0 0 -116.194 PRESSURE: 3556600 -11471.4 -325.537 -124.174 -325.537 -11823.3 -116.972 -102.735 -124.907 -13913.6 GPRESSURE: 3556600 857.867 -141.529 -324.765 -131.984 364.266 176.511 -238.977 -93.6043 -1374.7 PRESSAVG: 3556600 760.71 -101.457 9.14919 -101.457 499.773 -97.7238 28.7898 -111.203 -1236.82 GPRESSAVG: 3556600 758.469 -91.72 6.27995 -99.4785 511.94 -87.9962 42.6088 -120.65 -1246.39 ENERGY: 3556600 6488.2818 12445.8221 5029.6328 255.1407 -113264.4563 1076.1121 2.6060 0.0000 35165.3929 -52801.4679 308.0973 -87966.8609 -52614.3153 309.9610 -12402.8058 -50.8570 455479.8946 7.8887 8.0068 SMD 3556700 -11.1608 -4.78811 -30.0535 0 0 -47.0885 PRESSURE: 3556700 -11803.7 -19.3245 -154.19 -19.3245 -12466.1 -312.406 -133.484 -324.84 -13050.3 GPRESSURE: 3556700 723.251 -72.6277 -332.513 120.239 -235.698 -89.0345 -47.5118 -87.6763 -858.152 PRESSAVG: 3556700 744.708 -79.5242 28.5938 -79.5242 390.807 -13.8677 50.1718 -27.4832 -1257.58 GPRESSAVG: 3556700 749.814 -69.9925 29.4812 -69.8178 393.409 -17.0447 44.2555 -12.0612 -1251.23 ENERGY: 3556700 6420.7661 12259.0691 4966.1449 248.1256 -113345.0512 1159.1906 2.8633 0.0000 35454.7947 -52834.0969 310.6329 -88288.8916 -52650.2991 310.4704 -12440.0583 -123.5330 455276.4470 -40.6885 -36.0019 SMD 3556800 -11.0418 -4.26128 -30.2504 0 -0 20.9719 PRESSURE: 3556800 -11500 250.813 146.308 250.813 -11918.8 -93.7045 162.95 -103.169 -13057 GPRESSURE: 3556800 1139.06 164.983 52.2875 192.915 396.99 -207.663 -37.5739 -42.1463 -1136.81 PRESSAVG: 3556800 811.75 65.8869 -46.3206 65.8869 374.421 -142.801 -28.3571 -153.611 -1211.53 GPRESSAVG: 3556800 811.805 65.4313 -43.0022 51.213 369.643 -138.654 -30.8113 -154.919 -1217.2 ENERGY: 3556800 6389.7925 12438.3727 4992.6163 259.5312 -113622.6835 1433.5845 1.8396 0.0000 35440.0866 -52666.8600 310.5040 -88106.9466 -52475.1757 310.4326 -12158.5804 133.0820 455043.1130 -8.4531 -11.9177 SMD 3556900 -11.4582 -4.07402 -30.1668 0 0 -8.40533 PRESSURE: 3556900 -12008 -56.7484 111.119 -56.7484 -11953 293.713 124.67 286.555 -13503.3 GPRESSURE: 3556900 639.06 -37.6511 -84.8333 137.539 232.118 158.589 -101.187 91.2639 -1316.63 PRESSAVG: 3556900 768.613 62.5758 -54.1874 62.5758 434.431 -39.8672 -39.5994 -50.399 -1197.27 GPRESSAVG: 3556900 770.068 66.3254 -54.1648 64.3992 434.494 -35.2024 -38.9423 -63.9807 -1196.31 ENERGY: 3556900 6359.5951 12363.4402 5002.4051 269.5682 -113160.1371 1047.7588 1.2261 0.0000 35457.0494 -52659.0943 310.6526 -88116.1437 -52475.4180 311.0321 -12488.1034 -148.4840 455805.0767 1.9260 2.7494 SMD 3557000 -11.4389 -4.32928 -29.7977 0 0 -136.969 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3557000 -11379.6 -67.7811 263.885 -67.7811 -11665.6 39.468 273.136 39.1294 -13339.8 GPRESSURE: 3557000 919.048 108.912 213.687 6.72415 762.758 62.8234 309.595 113.814 -1080.01 PRESSAVG: 3557000 713.431 11.026 136.662 11.026 452.153 49.0081 148.645 45.5235 -1127.8 GPRESSAVG: 3557000 708.391 17.0143 136.456 2.79791 452.204 38.3469 138.623 56.9191 -1132.5 TIMING: 3557000 CPU: 52742.1, 0.0230312/step Wall: 52742.1, 0.0230312/step, 23.6838 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3557000 6421.7342 12338.3160 5023.2271 244.5155 -113632.6076 1433.5011 0.7334 0.0000 35476.6674 -52693.9129 310.8245 -88170.5803 -52509.2477 310.7960 -12128.3095 200.5979 455626.5613 12.5948 9.3632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3557000 WRITING COORDINATES TO DCD FILE AT STEP 3557000 WRITING COORDINATES TO RESTART FILE AT STEP 3557000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3557000 FINISHED WRITING RESTART VELOCITIES SMD 3557100 -11.0318 -4.33205 -30.1068 0 0 -29.9408 PRESSURE: 3557100 -11243.1 -617.955 111.597 -617.955 -11800 278.119 113.802 279.865 -13312 GPRESSURE: 3557100 831.185 -120.424 105.198 -407.909 569.864 42.5119 178.499 232.239 -1671.14 PRESSAVG: 3557100 818.341 -78.086 62.0328 -78.086 472.016 -1.68726 65.539 2.51188 -1245.85 GPRESSAVG: 3557100 813.482 -84.2038 49.3432 -74.6588 479.316 8.41402 70.318 7.50201 -1250.01 ENERGY: 3557100 6459.7357 12452.5540 5051.1377 259.4197 -113467.7154 1381.1017 0.7973 0.0000 35332.3899 -52530.5793 309.5604 -87862.9692 -52345.3323 310.7843 -12118.3659 -90.0301 455890.6721 14.8371 14.2623 SMD 3557200 -10.9641 -4.21624 -30.3217 0 -0 44.3617 PRESSURE: 3557200 -11716.6 -282.188 473.685 -282.188 -12243.2 291.396 477.209 285.765 -13581 GPRESSURE: 3557200 379.472 -69.3771 309.744 9.22697 219.889 281.879 389.451 297.593 -1324.69 PRESSAVG: 3557200 760.619 -107.535 153.522 -107.535 391.73 108.67 155.71 106.13 -1161.19 GPRESSAVG: 3557200 760.929 -110.358 157.69 -111.645 383.779 97.3763 163.728 102.46 -1147.57 ENERGY: 3557200 6449.5395 12327.4756 5025.0477 265.2391 -113145.7266 1182.5759 0.8783 0.0000 35318.6146 -52576.3560 309.4397 -87894.9706 -52386.6832 311.2927 -12513.6170 -241.7777 455488.6407 -2.9465 -0.9525 SMD 3557300 -11.2613 -3.94395 -30.1114 0 0 -29.0377 PRESSURE: 3557300 -10829.2 14.4612 21.1317 14.4612 -11433.3 -309.493 27.3998 -303.748 -13273.7 GPRESSURE: 3557300 1325.66 249.954 -189.148 95.8795 1028.11 -182.575 188.184 -122.808 -870.175 PRESSAVG: 3557300 720.569 -156.691 133.651 -156.691 515.924 9.11542 140.044 9.04595 -1227.42 GPRESSAVG: 3557300 730.776 -158.614 136.197 -146.487 520.26 13.7718 140.278 0.402877 -1229.28 ENERGY: 3557300 6398.5962 12345.6799 4992.8598 251.5996 -113638.6148 1605.3287 1.0592 0.0000 35496.0682 -52547.4232 310.9945 -88043.4914 -52357.4963 311.6463 -11845.4237 494.5320 455198.5013 3.0260 7.2514 SMD 3557400 -11.0649 -4.20479 -30.023 0 0 -60.0834 PRESSURE: 3557400 -11375.7 -197.102 146.837 -197.102 -11465 -402.138 151.627 -393.238 -14075.7 GPRESSURE: 3557400 705.098 -87.1439 62.8881 -90.1088 454.347 -242.691 69.3603 -187.525 -1734.3 PRESSAVG: 3557400 788.234 -190.268 52.7025 -190.268 413.35 -131.251 56.0594 -122.558 -1209.79 GPRESSAVG: 3557400 778.157 -185.845 52.1938 -196.174 407.723 -119.169 52.4658 -115.396 -1203.35 ENERGY: 3557400 6322.6844 12291.6568 4984.4920 252.3290 -113491.9505 1343.9978 0.5220 0.0000 35724.4632 -52571.8052 312.9955 -88296.2684 -52381.5924 311.3761 -12305.4528 -191.6167 456007.1301 -2.7371 -5.8233 SMD 3557500 -10.8432 -4.23693 -30.283 0 -0 29.8891 PRESSURE: 3557500 -10718.7 123.382 182.156 123.382 -11537.3 -292.8 189.4 -295.948 -13029.3 GPRESSURE: 3557500 1371.04 -107.2 368.833 57.971 642.043 -121.523 156.718 -271.817 -568.27 PRESSAVG: 3557500 776.427 -104.095 -6.47691 -104.095 466.891 -14.8159 0.270845 -10.8183 -1215.54 GPRESSAVG: 3557500 778.809 -105.181 -7.81212 -107.509 469.181 -23.0834 -1.87764 -19.6865 -1218.39 ENERGY: 3557500 6516.2634 12379.9605 5018.1035 239.3303 -113492.1081 1379.4535 1.0485 0.0000 35380.6995 -52577.2490 309.9837 -87957.9484 -52391.8839 311.2655 -11761.7747 481.6049 456761.0167 9.2607 9.8651 SMD 3557600 -11.149 -4.35502 -30.0425 0 0 -54.0159 PRESSURE: 3557600 -11318.2 201.217 17.2146 201.217 -11723.1 -186.887 9.82563 -191.464 -12645 GPRESSURE: 3557600 787.384 14.9379 86.7308 107.302 557.668 -69.0511 114.767 142.937 -442.097 PRESSAVG: 3557600 641.074 29.3535 28.6 29.3535 354.818 -30.2099 27.1421 -33.1046 -1124.69 GPRESSAVG: 3557600 647.804 16.1537 35.9049 32.2572 355.982 -37.2764 33.3157 -21.8119 -1126.52 ENERGY: 3557600 6331.4667 12363.6245 5042.6228 258.2043 -113469.2245 1455.3970 1.0552 0.0000 35417.8090 -52599.0449 310.3088 -88016.8540 -52411.8303 310.6479 -11895.4080 300.9853 457175.8365 -42.9320 -40.9109 SMD 3557700 -11.2255 -4.45245 -29.76 0 0 -152.5 PRESSURE: 3557700 -11851.4 -8.98034 147.364 -8.98034 -12242 -97.9542 140.298 -97.1525 -13463.9 GPRESSURE: 3557700 389.41 -3.29241 64.3457 -14.9153 279.708 -121.555 107.835 -35.7417 -1530.02 PRESSAVG: 3557700 596.652 -4.54366 -13.3383 -4.54366 416.792 -6.08136 -18.3653 -12.0869 -958.934 GPRESSAVG: 3557700 592.51 -3.90481 -8.52177 0.364121 409.707 -9.38047 -16.4833 -6.48213 -970.074 ENERGY: 3557700 6367.9126 12454.7038 5006.5706 235.7337 -113601.0885 1325.4234 0.9338 0.0000 35721.6725 -52488.1381 312.9711 -88209.8106 -52299.6550 311.5251 -12519.1128 -286.9664 456968.2916 18.1701 10.7144 SMD 3557800 -10.8983 -4.01151 -30.0335 0 0 -57.8585 PRESSURE: 3557800 -11093.8 49.1393 -198.995 49.1393 -11610.4 -210.142 -199.813 -221.309 -12990.4 GPRESSURE: 3557800 936.925 -13.7796 -111.995 -56.0009 623.882 -209.694 -142.425 -198.657 -806.743 PRESSAVG: 3557800 756.804 56.6149 26.0511 56.6149 384.183 2.84869 21.7224 0.0636993 -1084.6 GPRESSAVG: 3557800 754.306 70.6391 29.3677 61.1436 385.31 1.61172 15.6091 -8.60434 -1077.83 ENERGY: 3557800 6478.5176 12374.6758 5020.2239 250.8094 -113391.2186 1368.4762 0.7164 0.0000 35388.0952 -52509.7042 310.0485 -87897.7994 -52327.7510 311.9972 -11898.1883 251.3546 456300.2398 18.7956 20.5946 SMD 3557900 -10.7293 -3.94365 -30.541 0 -0 118.106 PRESSURE: 3557900 -11703.8 146.576 -161.584 146.576 -11817.2 -558.416 -161.6 -566.383 -13550.6 GPRESSURE: 3557900 583.027 8.67393 -22.7681 32.61 229.343 -436.451 -82.1272 -327.72 -1523.05 PRESSAVG: 3557900 641.153 -64.1666 -2.43603 -64.1666 395.035 -84.7885 -1.32063 -95.0026 -1100.94 GPRESSAVG: 3557900 638.42 -65.778 -12.9918 -63.2605 402.01 -76.2979 -0.0865689 -88.8435 -1096.53 ENERGY: 3557900 6484.7754 12262.2381 5010.1054 250.5031 -113172.0997 1255.2271 0.6782 0.0000 35383.3065 -52525.2658 310.0065 -87908.5723 -52338.7766 311.6599 -12357.1953 -236.8948 457523.0633 -21.5832 -18.7016 SMD 3558000 -10.9165 -4.15053 -29.9542 0 0 -86.0753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3558000 -11358.1 31.8159 -152.176 31.8159 -12039.1 -4.03966 -160.347 -12.0361 -13209.1 GPRESSURE: 3558000 820.372 -22.9748 29.701 7.57632 19.785 106.617 -39.6775 -50.8287 -1051.26 PRESSAVG: 3558000 731.308 -4.59352 24.0524 -4.59352 413.025 -40.7571 20.9715 -51.1697 -1112.49 GPRESSAVG: 3558000 730.185 -9.30805 19.3113 1.7791 409.355 -44.0389 18.2398 -53.2963 -1115.92 TIMING: 3558000 CPU: 52765, 0.0228775/step Wall: 52765, 0.0228775/step, 23.5194 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3558000 6373.9570 12381.3268 4995.4598 252.3374 -113389.5415 1368.7090 0.8381 0.0000 35494.0366 -52522.8767 310.9767 -88016.9133 -52338.4605 311.1489 -12202.0936 -70.3679 457241.1887 10.6147 7.8729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3558000 WRITING COORDINATES TO DCD FILE AT STEP 3558000 WRITING COORDINATES TO RESTART FILE AT STEP 3558000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3558000 FINISHED WRITING RESTART VELOCITIES SMD 3558100 -11.5448 -3.81742 -29.9966 0 0 -71.7075 PRESSURE: 3558100 -11114.2 -287.966 -35.4404 -287.966 -10667.3 224.377 -39.8882 220.055 -12813.3 GPRESSURE: 3558100 1097.62 -54.5523 123.689 -92.4616 1175.92 96.4663 67.8641 194.989 -633.39 PRESSAVG: 3558100 744.871 -14.7861 -60.5993 -14.7861 451.006 127.489 -68.0536 122.022 -1107.5 GPRESSAVG: 3558100 746.253 -11.4176 -51.0235 -27.3403 450.35 115.587 -63.3493 119.368 -1100.66 ENERGY: 3558100 6372.0374 12294.8002 4980.9389 253.9464 -113384.7684 1569.6657 0.6629 0.0000 35425.4579 -52487.2591 310.3758 -87912.7170 -52296.8528 310.7533 -11531.6074 546.7180 457543.8307 29.4597 31.9803 SMD 3558200 -11.1213 -3.62845 -29.955 0 0 -86.501 PRESSURE: 3558200 -11159.4 -583.012 -253.289 -583.012 -11711.3 212.874 -244.565 207.621 -12678.5 GPRESSURE: 3558200 786.792 -249.994 8.37158 -325.36 188.457 248.599 -131.002 111.983 -751.184 PRESSAVG: 3558200 717.049 -70.3114 -44.1916 -70.3114 287.247 99.9162 -39.4961 97.5281 -1064.94 GPRESSAVG: 3558200 716.779 -72.9609 -55.4354 -67.0087 283.266 111.106 -35.7694 95.0602 -1064.32 ENERGY: 3558200 6435.0890 12314.9023 4989.2705 255.2135 -113360.5624 1397.3558 1.1237 0.0000 35464.7725 -52502.8352 310.7203 -87967.6077 -52320.1873 310.8718 -11849.7498 74.6883 458008.5996 -20.2156 -21.4257 SMD 3558300 -10.7353 -4.03353 -30.5086 0 -0 105.481 PRESSURE: 3558300 -10737 -122.362 -242.369 -122.362 -11794.3 162.553 -239.937 163.053 -13049.4 GPRESSURE: 3558300 1292.6 234.58 23.0161 155.029 495.52 118.94 -111.408 32.2273 -840.107 PRESSAVG: 3558300 743.724 -113.813 -33.1097 -113.813 358.932 70.3831 -28.1646 69.0407 -1113.7 GPRESSAVG: 3558300 742.408 -117.013 -30.3453 -107.686 368.069 69.8676 -26.9338 63.6511 -1124.68 ENERGY: 3558300 6369.7615 12291.5474 4990.0769 252.3139 -113547.4981 1497.1628 0.9101 0.0000 35628.2519 -52517.4736 312.1526 -88145.7254 -52322.6973 311.6502 -11860.2391 316.0033 457906.0908 -3.6798 -4.7324 SMD 3558400 -10.788 -3.44856 -30.5494 0 -0 119.286 PRESSURE: 3558400 -11429.1 16.4172 -18.6941 16.4172 -12093.7 321.934 -15.8756 315.958 -13883.5 GPRESSURE: 3558400 683.679 83.8442 3.47797 52.9175 318.679 80.3721 56.9285 167.951 -1430.18 PRESSAVG: 3558400 822.091 -34.5877 67.6844 -34.5877 429.304 134.32 70.501 132.888 -1279.87 GPRESSAVG: 3558400 822.328 -24.182 65.0085 -57.4389 430.119 129.86 60.219 138.851 -1272.45 ENERGY: 3558400 6482.0217 12346.9730 5041.4650 252.3736 -113650.3018 1488.1853 1.6477 0.0000 35499.2320 -52538.4034 311.0222 -88037.6354 -52354.6975 311.8983 -12468.7911 -142.6056 456787.8853 -9.4922 -6.6662 SMD 3558500 -10.9626 -3.95843 -30.5907 0 -0 133.306 PRESSURE: 3558500 -11726.9 -22.9184 -129.474 -22.9184 -12001.7 19.308 -127.053 14.9502 -13034.1 GPRESSURE: 3558500 250.831 -99.8448 -191.963 -102.935 68.8084 -40.3128 -44.7388 -145.451 -1077.38 PRESSAVG: 3558500 730.928 54.2356 52.9363 54.2356 384.96 58.8776 55.1224 55.5123 -1043.42 GPRESSAVG: 3558500 730.963 45.0493 54.0734 62.3999 384.975 55.9024 50.3309 49.8499 -1054.23 ENERGY: 3558500 6288.6576 12242.7093 5011.0268 242.7614 -113204.1034 1295.1548 1.3314 0.0000 35452.0079 -52670.4542 310.6084 -88122.4621 -52473.8034 310.9605 -12254.2285 -252.5817 457786.4517 24.1547 20.5684 SMD 3558600 -11.0075 -3.80862 -30.4842 0 -0 95.9507 PRESSURE: 3558600 -11164.7 -35.1015 263.313 -35.1015 -11935.5 298.528 270.215 294.077 -12920.6 GPRESSURE: 3558600 1012.11 -105.848 157.515 -46.8614 488.062 83.0457 217.35 140.913 -1020.25 PRESSAVG: 3558600 623.458 36.8688 89.393 36.8688 419.62 117.393 94.9594 110.714 -1037.72 GPRESSAVG: 3558600 627.643 29.6666 86.3626 33.4022 417.183 130.205 101.036 113.216 -1038.8 ENERGY: 3558600 6444.6444 12319.6505 5005.7244 240.2587 -113114.3256 1104.9257 1.4238 0.0000 35385.6118 -52612.0864 310.0267 -87997.6982 -52426.4841 310.0475 -12006.9543 159.9735 457119.2908 1.7874 2.0078 SMD 3558700 -11.1362 -4.10528 -30.2445 0 -0 12.3469 PRESSURE: 3558700 -11140.8 253.151 182.812 253.151 -12347.2 370.823 188.344 370.085 -13712 GPRESSURE: 3558700 1002.21 215.621 173.918 101.727 109.697 252.94 109.708 80.8375 -1578.49 PRESSAVG: 3558700 786.603 8.57074 22.3954 8.57074 343.7 133.018 28.0225 129.744 -1133.06 GPRESSAVG: 3558700 783.317 22.246 24.4209 10.9776 344.884 136.81 37.4809 132.881 -1127.38 ENERGY: 3558700 6453.8408 12364.1818 4990.3366 255.5122 -113348.8570 1303.3894 1.0360 0.0000 35398.0447 -52582.5155 310.1357 -87980.5603 -52402.7883 310.9588 -12399.9862 -155.5282 456222.3887 -0.9204 0.2750 SMD 3558800 -11.3459 -4.10087 -29.7499 0 0 -159.84 PRESSURE: 3558800 -11126.6 182.169 4.39426 182.169 -11888.3 101.739 13.6845 99.154 -12802.2 GPRESSURE: 3558800 885.039 82.6024 3.91632 27.9016 327.367 66.8644 194.011 -154.812 -1015 PRESSAVG: 3558800 803.184 85.5615 11.9272 85.5615 355.464 131.038 16.076 131.139 -1137.57 GPRESSAVG: 3558800 800.985 80.2929 19.6583 96.1753 356.065 119.083 12.8338 129.271 -1139.09 ENERGY: 3558800 6433.6504 12262.0912 4993.5839 254.5804 -113258.4020 1176.7834 0.8262 0.0000 35439.7530 -52697.1334 310.5011 -88136.8864 -52509.3100 311.3377 -11939.0455 65.8029 456663.0978 7.0275 5.9874 SMD 3558900 -11.2258 -4.08783 -30.1114 0 0 -34.6009 PRESSURE: 3558900 -11190.9 136.405 79.8505 136.405 -12679.3 237.412 93.2599 231.831 -13238.7 GPRESSURE: 3558900 769.195 33.2549 40.2792 -76.9257 21.0323 90.988 13.6274 181.238 -1238.19 PRESSAVG: 3558900 801.201 46.117 84.2773 46.117 331.119 98.0753 96.8644 95.3726 -1118.18 GPRESSAVG: 3558900 808.012 43.6108 86.7942 33.6923 330.475 98.2287 102.632 103.881 -1117.63 ENERGY: 3558900 6400.3264 12235.2677 5026.1169 248.6713 -113514.8974 1418.0130 1.0866 0.0000 35467.2163 -52718.1992 310.7417 -88185.4156 -52531.0894 309.8322 -12369.6542 -149.3198 456904.3433 4.7135 6.9520 SMD 3559000 -11.0248 -3.67922 -30.0962 0 0 -40.2345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3559000 -11666.3 170.843 -18.5397 170.843 -12074.4 455.061 -5.29977 449.022 -13317.4 GPRESSURE: 3559000 395.109 52.5301 100.847 84.7809 395.993 208.231 42.2555 404.935 -1278.34 PRESSAVG: 3559000 854.435 12.8877 143.725 12.8877 347.021 55.0671 157.405 50.6599 -1104.4 GPRESSAVG: 3559000 853.202 18.3533 137.198 22.2002 338.502 46.1323 148.861 46.8347 -1100.68 TIMING: 3559000 CPU: 52787.9, 0.0228459/step Wall: 52787.9, 0.0228459/step, 23.4805 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3559000 6457.4198 12263.1918 5090.2972 246.2661 -113246.6512 1259.3283 1.8576 0.0000 35153.5457 -52774.7447 307.9935 -87928.2904 -52587.4779 309.8113 -12352.7130 -162.4139 455784.8854 32.3511 30.3413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3559000 WRITING COORDINATES TO DCD FILE AT STEP 3559000 WRITING COORDINATES TO RESTART FILE AT STEP 3559000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3559000 FINISHED WRITING RESTART VELOCITIES SMD 3559100 -11.1191 -3.60657 -30.2052 0 0 -2.71933 PRESSURE: 3559100 -11283 -82.7141 240.764 -82.7141 -11438.7 248.315 258.172 235.179 -13572.1 GPRESSURE: 3559100 951.971 -1.36304 149.586 -173.722 624.697 234.384 260.787 -7.9763 -1467.9 PRESSAVG: 3559100 690.951 19.0376 74.0125 19.0376 299.525 110.476 89.7647 99.9419 -1074.14 GPRESSAVG: 3559100 688.935 19.8175 72.6783 6.9353 299.775 125.268 102.636 107.036 -1073.07 ENERGY: 3559100 6417.6808 12295.7894 5006.0184 235.8736 -113524.0984 1452.5258 2.9491 0.0000 35147.2858 -52965.9755 307.9387 -88113.2613 -52779.3455 309.2690 -12097.9234 36.2573 455678.6455 -27.8894 -28.1188 SMD 3559200 -10.9696 -3.88354 -29.9832 0 0 -80.1681 PRESSURE: 3559200 -12281.6 -342.296 420.179 -342.296 -12161.5 44.2434 434.368 29.2966 -13347.6 GPRESSURE: 3559200 628.512 -160.43 123.059 -169.676 -120.243 -168.546 209.862 5.36489 -1231.06 PRESSAVG: 3559200 851.792 -80.7943 77.8598 -80.7943 287.292 82.0907 91.535 67.8679 -1171.3 GPRESSAVG: 3559200 858.816 -90.7711 77.3135 -57.9581 283.998 85.3753 77.1236 55.8939 -1176.98 ENERGY: 3559200 6509.2843 12221.8396 5042.2927 242.7448 -113219.9592 1076.1160 3.0564 0.0000 35184.0746 -52940.5508 308.2610 -88124.6254 -52757.5010 308.9702 -12596.8762 -240.9286 455816.9714 -10.7385 -11.3884 LDB: ============= START OF LOAD BALANCING ============== 52800 LDB: ============== END OF LOAD BALANCING =============== 52800 SMD 3559300 -11.2515 -3.7198 -30.2486 0 -0 11.6782 PRESSURE: 3559300 -11890.8 157.746 107.381 157.746 -11832.3 17.0624 121.257 18.2611 -13072.6 GPRESSURE: 3559300 523.302 98.9612 273.917 177.089 322.588 -102.762 155.373 122.211 -1215.99 PRESSAVG: 3559300 648.84 -22.0012 25.5292 -22.0012 391.95 81.6338 41.2837 76.6434 -1039.62 GPRESSAVG: 3559300 647.111 2.38719 29.0114 -37.4238 400.733 74.9102 51.613 78.2242 -1039.71 ENERGY: 3559300 6488.0963 12317.0405 5003.3298 244.2715 -113152.7212 943.7765 3.9156 0.0000 35107.0013 -53045.2897 307.5857 -88152.2910 -52857.1908 308.6833 -12265.2425 -123.3662 455813.6446 0.3889 2.7124 LDB: ============= START OF LOAD BALANCING ============== 52802.3 LDB: TIME 52802.3 LOAD: AVG 1.5092 MAX 1.5456 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22637 LDB: TIME 52802.3 LOAD: AVG 1.5092 MAX 1.5456 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22637 LDB: ============== END OF LOAD BALANCING =============== 52802.3 SMD 3559400 -10.8121 -3.81737 -30.0313 0 0 -64.1738 PRESSURE: 3559400 -11530.8 -34.1223 -146.865 -34.1223 -12152.8 207.224 -138.152 204.487 -13239.4 GPRESSURE: 3559400 548.547 35.3504 43.4122 113.634 65.0602 114.908 -76.5646 86.7299 -1433.55 PRESSAVG: 3559400 744.842 -6.78571 33.7985 -6.78571 389.919 111.735 44.223 111.369 -1043.39 GPRESSAVG: 3559400 739.563 -22.6976 28.4552 -5.33756 390.362 113.327 40.5267 105.364 -1042.61 ENERGY: 3559400 6484.7930 12256.5081 5009.5909 253.0650 -113225.8971 839.2518 1.3196 0.0000 35329.3895 -53051.9792 309.5341 -88381.3687 -52858.7239 308.8762 -12307.6556 -273.3139 455740.5273 30.4569 29.1056 SMD 3559500 -10.7871 -4.35204 -30.3999 0 -0 63.5518 PRESSURE: 3559500 -11424.5 -74.6747 149.926 -74.6747 -11718.8 339.73 156.757 324.735 -12773.6 GPRESSURE: 3559500 829.264 -82.8456 183.658 -136.082 669.405 288.213 362.984 213.553 -846.853 PRESSAVG: 3559500 558.426 8.6574 55.6126 8.6574 388.165 107.674 65.631 99.0528 -963.296 GPRESSAVG: 3559500 554.968 4.21206 65.9317 8.56486 389.45 94.251 53.236 111.36 -961.932 ENERGY: 3559500 6304.7401 12211.6141 5064.2985 233.7063 -113442.2923 1199.7481 2.0932 0.0000 35356.8303 -53069.2618 309.7746 -88426.0920 -52882.8374 309.7226 -11972.2993 217.2722 455024.4101 -5.5686 -5.8380 SMD 3559600 -10.7972 -4.49572 -30.3095 0 -0 31.7856 PRESSURE: 3559600 -11876.5 359.755 422.326 359.755 -11265.6 -158.314 432.573 -161 -12463.1 GPRESSURE: 3559600 749.377 108.687 265.02 -7.0225 1156.84 -127.768 341.272 -68.2448 -474.2 PRESSAVG: 3559600 543.585 48.3755 128.474 48.3755 392.099 197.386 137.218 190.561 -990.753 GPRESSAVG: 3559600 547.032 55.6387 116.733 43.6294 389.251 209.44 148.936 188.868 -991.602 ENERGY: 3559600 6354.3102 12332.7873 5023.3263 262.5521 -113571.3074 1360.3551 1.9142 0.0000 35139.6674 -53096.3948 307.8719 -88236.0622 -52908.1770 308.9431 -11868.4100 477.3397 454518.6537 -18.3566 -18.4397 SMD 3559700 -10.893 -4.39463 -30.1346 0 0 -29.3267 PRESSURE: 3559700 -12295.6 -4.83036 -113.699 -4.83036 -11968.5 -46.6699 -98.1947 -47.3579 -12947.2 GPRESSURE: 3559700 213.985 60.9974 -219.847 -62.8987 160.845 -122.567 24.9483 -119.171 -723.043 PRESSAVG: 3559700 487.199 4.22132 114.038 4.22132 407.014 32.3736 127.012 28.806 -911.75 GPRESSAVG: 3559700 485.214 -1.64629 114.72 -0.0300572 407.183 33.1728 125.329 27.0864 -903.486 ENERGY: 3559700 6479.2435 12202.8961 5066.3645 229.9347 -113371.0193 996.8709 2.0485 0.0000 35160.5077 -53233.1534 308.0545 -88393.6611 -53048.3860 309.4085 -12403.7353 -116.0708 453551.7241 -5.8457 -3.6960 SMD 3559800 -10.9426 -4.84507 -30.2486 0 -0 9.9464 PRESSURE: 3559800 -12013.1 376.88 115.389 376.88 -11700.8 244.895 120.26 246.492 -12599.2 GPRESSURE: 3559800 519.177 247.039 -15.1269 206.6 394.478 97.1937 193.606 310.188 -528.586 PRESSAVG: 3559800 537.825 -38.6215 117.601 -38.6215 311.587 58.0627 127.344 56.1931 -799.386 GPRESSAVG: 3559800 539.355 -33.5827 114.615 -25.0956 303.064 47.7437 129.365 60.8288 -804.835 ENERGY: 3559800 6395.1523 12153.6433 5009.3016 235.4772 -113331.0228 1077.8656 1.4001 0.0000 35170.2270 -53287.9557 308.1397 -88458.1827 -53103.7414 308.6089 -12104.3332 128.3564 455248.5807 16.6757 12.5282 SMD 3559900 -10.9718 -4.24638 -29.9332 0 0 -99.9865 PRESSURE: 3559900 -11466.6 145.21 292.861 145.21 -11953.7 161.686 291.771 155.521 -12908.3 GPRESSURE: 3559900 1081.56 -107.079 194.482 -27.2171 489.025 187.308 192.205 160.153 -882.142 PRESSAVG: 3559900 571.637 50.564 92.0883 50.564 399.252 46.5606 93.2608 45.6169 -961.989 GPRESSAVG: 3559900 582.627 47.0714 95.3436 43.4955 400.254 51.3389 91.2357 34.6037 -958.897 ENERGY: 3559900 6424.8330 12203.4214 4976.0251 242.5234 -113764.6604 1312.9400 2.4635 0.0000 35417.4647 -53184.9894 310.3058 -88602.4541 -52997.2954 308.9441 -12109.5249 229.4797 453853.9117 2.9666 7.9948 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3560000 -10.9632 -3.76467 -29.942 0 0 -97.2587 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3560000 -11525.7 74.3615 398.374 74.3615 -12120.4 137.852 398.06 131.374 -12694.5 GPRESSURE: 3560000 925.354 172.301 75.3897 21.7638 62.3072 177.285 255.117 121.789 -709.754 PRESSAVG: 3560000 573.379 49.3398 166.876 49.3398 388.462 158.844 167.408 153.412 -1002.31 GPRESSAVG: 3560000 566.631 60.3764 161.17 46.1261 398.508 164.939 164.947 145.095 -1010.5 TIMING: 3560000 CPU: 52810.7, 0.0228287/step Wall: 52810.7, 0.0228287/step, 23.4565 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560000 6314.9101 12125.1696 4971.5689 251.2675 -113445.5426 1270.7608 2.0644 0.0000 35240.3730 -53269.4281 308.7542 -88509.8011 -53077.0261 308.7462 -12113.5276 92.6357 454745.5254 -13.4904 -15.1194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3560000 WRITING COORDINATES TO DCD FILE AT STEP 3560000 WRITING COORDINATES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART VELOCITIES SMD 3560100 -10.7548 -3.4421 -29.9925 0 0 -80.0792 PRESSURE: 3560100 -11888.1 174.777 521.333 174.777 -11697.4 316.942 528.197 307.485 -13402.4 GPRESSURE: 3560100 443.417 61.3294 206.986 -7.52811 145.971 43.5399 323.812 21.8611 -1333.69 PRESSAVG: 3560100 637.932 100.157 139.509 100.157 417.735 130.849 142.799 120.731 -961.928 GPRESSAVG: 3560100 638.353 93.0777 150.804 101.49 411.232 134.198 133.142 128.218 -953.687 ENERGY: 3560100 6423.1772 12178.6288 5016.1179 242.9440 -113099.7457 1024.5874 1.6221 0.0000 35001.6084 -53211.0598 306.6623 -88212.6682 -53018.9326 307.2662 -12329.2818 -248.1018 455749.1847 31.2462 31.9659 SMD 3560200 -10.8771 -3.78875 -30.0241 0 0 -69.4589 PRESSURE: 3560200 -12406.9 -151.384 446.503 -151.384 -11733.7 147.852 451.149 128.345 -13058.8 GPRESSURE: 3560200 215.262 24.4392 110.502 -225.915 496.118 -77.9506 295.877 76.8534 -980.565 PRESSAVG: 3560200 551.703 -43.5795 217.025 -43.5795 446.761 101.8 224.293 87.1802 -940.396 GPRESSAVG: 3560200 555.706 -52.1382 209.511 -41.0375 441.845 84.5991 234.94 99.5646 -942.205 ENERGY: 3560200 6456.8626 12183.4194 4950.9654 240.1265 -113282.8271 1253.2495 2.0964 0.0000 34929.8542 -53266.2532 306.0337 -88196.1074 -53083.5932 307.6934 -12399.8314 -89.7284 455475.2961 19.3561 18.4487 SMD 3560300 -11.2633 -4.12736 -30.124 0 0 -35.0803 PRESSURE: 3560300 -11920.9 -19.0825 66.9499 -19.0825 -11689.4 -92.7877 76.2028 -111.757 -12991.4 GPRESSURE: 3560300 525.482 -40.179 20.7837 -108.721 539.99 -55.0383 144.748 52.3566 -884.565 PRESSAVG: 3560300 637.776 -3.62214 138.934 -3.62214 568.757 59.3775 146.92 40.6176 -1139.36 GPRESSAVG: 3560300 626.567 5.16178 144.733 -9.33449 574.045 59.7096 140.832 32.7937 -1140.84 ENERGY: 3560300 6414.9208 12181.6372 4881.8409 268.2301 -113463.7202 1192.3786 3.0338 0.0000 35156.9055 -53364.7734 308.0229 -88521.6789 -53181.5467 307.6108 -12200.5541 60.3023 454713.5621 22.3901 19.9231 SMD 3560400 -11.5422 -4.02884 -29.7469 0 0 -166.424 PRESSURE: 3560400 -11440.7 -177.836 345.138 -177.836 -11356.2 111.067 352.634 91.6863 -12909.2 GPRESSURE: 3560400 1049.22 -164.611 -57.3991 45.7948 628.822 74.2062 77.4985 134.952 -860.342 PRESSAVG: 3560400 647.358 -33.015 127.834 -33.015 512.607 75.8918 139.222 53.3098 -1171.12 GPRESSAVG: 3560400 646.819 -42.4523 118.173 -28.9067 513.944 86.6794 137.176 61.3732 -1181.54 ENERGY: 3560400 6538.4032 12098.6229 5013.6531 267.5961 -113837.0965 1353.7816 1.9539 0.0000 35237.5688 -53325.5168 308.7297 -88563.0856 -53142.6088 307.9178 -11902.0556 272.5650 455206.5247 -3.7176 -6.9242 SMD 3560500 -11.5394 -3.87635 -29.6023 0 0 -217.024 PRESSURE: 3560500 -12160 -391.641 512.808 -391.641 -11648.5 561.002 525.948 527.425 -13302.3 GPRESSURE: 3560500 322.828 -131.093 165.612 -78.422 310.356 160.6 111.762 344.657 -1432.98 PRESSAVG: 3560500 686.457 69.2631 130.738 69.2631 505.667 54.6952 142.561 25.1745 -1162.29 GPRESSAVG: 3560500 690.013 78.076 134.188 67.6528 499.46 44.6936 146.189 23.4601 -1151.69 ENERGY: 3560500 6402.2402 12198.0377 5011.4676 264.1253 -113600.2004 1224.7138 3.7650 0.0000 35179.8548 -53315.9961 308.2240 -88495.8510 -53126.6626 308.7975 -12370.2950 -266.5988 456506.6266 9.9457 12.5956 SMD 3560600 -11.3889 -3.73109 -30.1344 0 0 -32.5112 PRESSURE: 3560600 -11446.9 -207.988 245.667 -207.988 -12029.9 138.422 253.336 114.582 -13285.8 GPRESSURE: 3560600 789.879 26.1007 90.8383 -62.6574 203.14 -63.7199 -8.44843 48.0272 -1218.19 PRESSAVG: 3560600 599.932 -76.0135 144.174 -76.0135 435.808 0.0369509 152.297 -26.3316 -1110.76 GPRESSAVG: 3560600 604.661 -76.2838 148.451 -77.0494 439.703 -0.895152 152.536 -24.9355 -1115.72 ENERGY: 3560600 6346.8658 12170.1099 5052.6653 244.3060 -113527.2083 1169.8763 2.5738 0.0000 35149.6757 -53391.1356 307.9596 -88540.8114 -53210.3237 308.5390 -12254.1816 -75.0574 455011.3507 -25.0075 -23.7848 SMD 3560700 -11.1019 -4.00639 -30.1043 0 0 -43.314 PRESSURE: 3560700 -11539.5 -157.317 -73.1772 -157.317 -12245.8 13.4109 -70.1039 -5.93153 -13173.2 GPRESSURE: 3560700 846.744 -141.956 -39.582 -164.783 228.582 -101.556 -8.39767 -158.98 -1178.93 PRESSAVG: 3560700 667.793 -104.344 142.372 -104.344 443.786 16.7559 149.168 -1.1747 -1124.92 GPRESSAVG: 3560700 666.136 -105.908 147.808 -100.948 450.999 22.1421 151.483 -4.34772 -1127.53 ENERGY: 3560700 6478.7283 12170.5923 4987.7109 223.6483 -113547.6565 1248.5543 2.0193 0.0000 34898.0043 -53538.3988 305.7546 -88436.4032 -53353.2586 307.3971 -12319.5288 -34.5357 454974.6942 -4.4457 -3.4654 SMD 3560800 -11.6283 -3.95006 -30.114 0 0 -40.304 PRESSURE: 3560800 -11679.4 58.7525 -411.568 58.7525 -11621.8 364.982 -404.988 334.969 -13412.5 GPRESSURE: 3560800 526.182 -18.6005 -283.211 -95.8123 580.265 188.01 -269.506 316.363 -1422.56 PRESSAVG: 3560800 650.866 -69.671 0.516817 -69.671 444.009 52.4854 4.00233 26.9224 -1204.79 GPRESSAVG: 3560800 650.455 -61.8655 -1.10788 -72.5991 428.136 46.8482 6.97042 26.6256 -1193.02 ENERGY: 3560800 6332.4921 12185.6969 4964.8043 234.1677 -113550.3083 1287.2957 2.5400 0.0000 35030.0089 -53513.3026 306.9112 -88543.3115 -53327.1063 306.5198 -12237.9151 -105.3695 455320.0568 -36.6377 -38.1437 SMD 3560900 -12.2921 -3.73051 -30.2876 0 -0 19.6573 PRESSURE: 3560900 -11547.4 44.2165 -210.682 44.2165 -12174.8 140.42 -203.388 122.514 -13240.5 GPRESSURE: 3560900 923.187 96.3228 17.0239 40.7217 257.787 -61.1678 -22.7487 -57.8449 -1048.88 PRESSAVG: 3560900 734.483 -32.6085 -36.3775 -32.6085 451.35 -1.81517 -28.8855 -28.2732 -1192.73 GPRESSAVG: 3560900 731.808 -42.2475 -42.2959 -24.5437 458.466 8.47898 -33.1793 -37.0666 -1195.14 ENERGY: 3560900 6423.2600 12204.3745 5023.0555 231.9115 -113722.2781 1351.5815 1.2569 0.0000 34916.6822 -53570.1560 305.9183 -88486.8381 -53392.5397 307.7616 -12320.9163 44.0298 455308.2503 -2.3004 -1.6230 SMD 3561000 -12.2704 -3.85175 -30.0714 0 0 -55.7959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3561000 -11792.2 140.676 -536.661 140.676 -12104.6 241.918 -525.54 229.082 -13909.8 GPRESSURE: 3561000 677.08 2.31839 -220.712 -132.443 142.625 -73.6618 -356.996 132.774 -1716.42 PRESSAVG: 3561000 641.295 -54.2091 -96.0596 -54.2091 500.471 69.874 -91.1142 55.6578 -1239.07 GPRESSAVG: 3561000 645.182 -61.7744 -94.833 -61.0257 500.064 67.19 -96.5146 59.7963 -1245.51 TIMING: 3561000 CPU: 52833.6, 0.0228557/step Wall: 52833.6, 0.0228557/step, 23.4779 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3561000 6390.5295 12283.0798 4971.1454 250.1981 -113693.8863 1198.9980 1.7048 0.0000 34993.3285 -53604.9022 306.5898 -88598.2307 -53424.4769 307.5160 -12602.1947 -298.9060 456157.6719 -32.4339 -33.4199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3561000 WRITING COORDINATES TO DCD FILE AT STEP 3561000 WRITING COORDINATES TO RESTART FILE AT STEP 3561000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3561000 FINISHED WRITING RESTART VELOCITIES SMD 3561100 -11.8738 -3.95156 -29.9755 0 0 -89.4459 PRESSURE: 3561100 -12104.2 -537.209 -399.572 -537.209 -12225.8 423.478 -385.452 410.447 -13556.7 GPRESSURE: 3561100 365.795 -401.865 -357.161 -258.663 178.845 104.18 -186.381 57.7357 -1225.3 PRESSAVG: 3561100 687.942 -74.712 -167.21 -74.712 410.048 120.479 -155.095 104.523 -1050.37 GPRESSAVG: 3561100 682.133 -68.709 -164.118 -74.9032 413.598 126.879 -160.672 107.343 -1049.58 ENERGY: 3561100 6507.3031 12267.7344 5009.5749 250.2409 -113841.5839 1176.7232 1.4602 0.0000 35028.6938 -53599.8534 306.8996 -88628.5472 -53417.9353 307.7687 -12628.8879 -226.8879 455390.1339 15.8725 15.3830 SMD 3561200 -11.8909 -3.91284 -30.3966 0 -0 56.4845 PRESSURE: 3561200 -11991.3 -243.511 -309.038 -243.511 -12524.4 423.796 -294.647 417.874 -13030.1 GPRESSURE: 3561200 462.269 -339.807 -203.846 -172.198 -17.9444 203.574 -104.807 381.316 -833.43 PRESSAVG: 3561200 531.934 -119.745 -33.2533 -119.745 382.333 48.003 -19.7953 39.1034 -887.507 GPRESSAVG: 3561200 527.984 -114.541 -31.0337 -118.851 376.359 33.4513 -26.4375 34.9847 -887.864 ENERGY: 3561200 6449.2046 12244.4043 4975.5831 241.7885 -113872.2299 1295.1085 1.1945 0.0000 35126.3683 -53538.5780 307.7554 -88664.9463 -53351.9653 307.6513 -12515.2595 -129.7018 455621.7100 8.9203 5.4929 SMD 3561300 -12.1596 -3.98103 -30.1052 0 0 -45.0857 PRESSURE: 3561300 -11560.1 59.443 -94.4282 59.443 -11780.6 378.675 -79.1777 371.987 -12679.3 GPRESSURE: 3561300 690.791 -100.773 -78.3723 -2.97705 619.3 269.336 -180.584 197.314 -890.862 PRESSAVG: 3561300 587.689 42.9497 -33.0235 42.9497 257.85 11.3836 -18.6467 4.33713 -834.959 GPRESSAVG: 3561300 595.977 34.5243 -33.7728 34.7093 251.533 26.4574 0.816243 11.6522 -833.859 ENERGY: 3561300 6352.0258 12126.3368 4948.0569 247.5896 -113611.4541 1156.9776 2.0844 0.0000 35226.1309 -53552.2522 308.6295 -88778.3830 -53356.5792 307.7173 -12006.6500 139.7433 455864.7950 3.5265 4.5504 SMD 3561400 -11.8016 -3.98999 -30.0707 0 0 -57.4327 PRESSURE: 3561400 -11734.8 184.189 26.2532 184.189 -11461.7 141.787 38.4591 126.187 -12928.3 GPRESSURE: 3561400 284.908 190.892 23.429 33.0907 326.309 11.1044 73.389 151.791 -1038.57 PRESSAVG: 3561400 578.666 -16.0669 -88.0315 -16.0669 348.317 81.3741 -72.5293 73.5417 -856.635 GPRESSAVG: 3561400 569.36 -8.5764 -87.3475 -11.2657 346.727 71.5276 -81.625 69.6795 -853.94 ENERGY: 3561400 6463.6580 12119.2680 4939.6719 241.2915 -113421.3377 1128.3165 2.1907 0.0000 35013.4739 -53513.4672 306.7663 -88526.9412 -53333.1541 307.5728 -12041.6042 -142.4505 456546.7778 23.4492 20.7156 SMD 3561500 -11.2545 -4.04049 -30.7629 0 -0 182.678 PRESSURE: 3561500 -11339.2 -87.6047 107.878 -87.6047 -11643 5.01312 113.971 -4.29384 -12471 GPRESSURE: 3561500 676.751 81.7033 -16.2142 -98.6837 279.94 161.32 -21.8992 109.697 -538.914 PRESSAVG: 3561500 574.512 -18.6208 72.1677 -18.6208 361.522 24.2619 80.7599 10.441 -990.498 GPRESSAVG: 3561500 579.015 -27.9137 66.805 -7.01281 369.938 29.1438 78.1043 9.1674 -1001.32 ENERGY: 3561500 6339.7585 12202.9651 4922.0174 240.7918 -113394.6336 1178.5125 1.9516 0.0000 35097.5829 -53411.0540 307.5032 -88508.6369 -53223.0330 306.6698 -11817.7559 139.2591 456245.1511 -18.1547 -17.4554 SMD 3561600 -11.2168 -3.81579 -30.348 0 -0 38.1989 PRESSURE: 3561600 -11511.2 -322.745 309.795 -322.745 -11596 -112.666 315.67 -126.407 -12534.1 GPRESSURE: 3561600 699.547 -15.4493 93.5502 -167.216 552.083 51.5639 60.3691 -67.516 -737.751 PRESSAVG: 3561600 588.152 -28.2189 64.4725 -28.2189 351.21 -58.0317 70.1206 -71.0479 -1014.12 GPRESSAVG: 3561600 588.385 -17.3702 68.5062 -26.5877 358.378 -57.5524 79.6054 -59.1089 -1005.62 ENERGY: 3561600 6400.5092 12199.9820 5006.8546 253.0844 -113491.0325 1217.7151 2.4146 0.0000 34892.6539 -53517.8186 305.7077 -88410.4725 -53330.7185 307.5116 -11880.4022 171.2928 455913.6579 -24.9181 -19.6181 SMD 3561700 -11.4958 -4.08787 -30.0867 0 0 -52.9118 PRESSURE: 3561700 -11687.1 -394.401 -97.1384 -394.401 -12676.5 281.647 -90.2526 264.416 -12921.6 GPRESSURE: 3561700 370.773 -240.46 -269.974 -260.426 -130.033 221.075 -312.678 177.955 -1227.55 PRESSAVG: 3561700 732.402 -119.127 39.8776 -119.127 229.16 66.59 47.8932 52.5012 -1033.57 GPRESSAVG: 3561700 730.454 -117.597 40.6206 -125.778 235.288 70.2215 42.0194 35.6484 -1043.43 ENERGY: 3561700 6490.2233 12039.0797 5014.7236 241.7940 -113165.9184 918.9433 2.9834 0.0000 34961.6702 -53496.5009 306.3124 -88458.1711 -53314.3134 307.1121 -12428.3890 -328.9369 456483.8421 -24.0041 -25.8950 SMD 3561800 -11.7829 -4.13405 -30.4127 0 -0 59.9976 PRESSURE: 3561800 -11789.9 38.3807 132.704 38.3807 -12159.6 -16.9696 138.694 -30.9264 -13130 GPRESSURE: 3561800 621.566 -121.027 -15.2508 -5.19966 271.699 -24.6466 121.834 27.2295 -966.02 PRESSAVG: 3561800 753.914 -42.8893 153.094 -42.8893 317.181 -32.6484 160.253 -49.7999 -1075.78 GPRESSAVG: 3561800 752.667 -51.9853 148.135 -44.4056 309.087 -44.2402 159.56 -48.5777 -1065.95 ENERGY: 3561800 6397.0709 12255.4274 4932.8599 223.7474 -113333.4152 1233.3638 1.5746 0.0000 34760.9801 -53528.3910 304.5541 -88289.3711 -53345.5336 307.2459 -12359.8283 -24.2519 455086.3191 -1.5627 -1.3996 SMD 3561900 -11.7713 -3.75501 -30.301 0 -0 20.8345 PRESSURE: 3561900 -11806.4 -2.05321 393.243 -2.05321 -12803.1 38.7573 400.065 18.7791 -13078.1 GPRESSURE: 3561900 617.792 -38.0107 291.086 -157.806 -271.631 85.5861 270.622 -37.5837 -1178.85 PRESSAVG: 3561900 661.421 63.0871 82.5794 63.0871 389.314 85.2429 89.0178 68.1797 -1019.05 GPRESSAVG: 3561900 659.191 71.8139 91.0831 61.6448 394.144 90.8481 92.6136 64.2724 -1023.69 ENERGY: 3561900 6447.7730 12217.1487 4948.7351 258.9918 -113319.0246 1056.1887 1.5158 0.0000 34973.3861 -53415.2853 306.4151 -88388.6714 -53234.6431 307.5762 -12562.5408 -277.5635 454864.1386 10.5633 9.8819 SMD 3562000 -11.8156 -4.1856 -30.2444 0 -0 0.842467 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3562000 -11338 -138.194 135.555 -138.194 -11932 166.575 144.348 145.871 -12737.6 GPRESSURE: 3562000 718.852 4.40359 91.3675 34.6191 491.989 -45.7225 129.905 144.174 -821.984 PRESSAVG: 3562000 675.224 -93.3796 60.1253 -93.3796 405.132 93.43 70.3534 70.3896 -1042.71 GPRESSAVG: 3562000 680.349 -96.0841 57.9356 -90.3786 394.528 96.9042 75.6691 68.0367 -1035.78 TIMING: 3562000 CPU: 52856.5, 0.0229692/step Wall: 52856.5, 0.0229692/step, 23.5881 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3562000 6353.1571 12211.1961 4944.2045 263.0419 -113589.2510 1215.3592 2.4404 0.0000 35139.3802 -53460.4717 307.8694 -88599.8518 -53270.8473 307.9796 -12002.5005 129.6189 454782.9685 12.5488 13.0313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3562000 WRITING COORDINATES TO DCD FILE AT STEP 3562000 WRITING COORDINATES TO RESTART FILE AT STEP 3562000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3562000 FINISHED WRITING RESTART VELOCITIES SMD 3562100 -11.4015 -4.00475 -30.4992 0 -0 89.0011 PRESSURE: 3562100 -11558.8 77.0564 153.507 77.0564 -12528.8 60.1686 159.551 46.1711 -12806.6 GPRESSURE: 3562100 753.301 217.444 95.1398 129.707 438.651 -116.372 275.373 -172.181 -909.928 PRESSAVG: 3562100 718.854 23.3129 89.6461 23.3129 380.75 84.6879 98.5929 69.7144 -1098.56 GPRESSAVG: 3562100 715.306 21.2526 91.1548 18.918 389.68 79.5976 98.5286 74.3461 -1097.48 ENERGY: 3562100 6330.5465 12152.2669 4916.4206 268.5201 -113590.0588 1280.7789 2.3657 0.0000 35280.1384 -53359.0217 309.1026 -88639.1601 -53169.8004 307.6995 -12298.0919 94.0081 454742.4536 0.3486 2.5020 SMD 3562200 -11.295 -4.07308 -30.1126 0 0 -45.662 PRESSURE: 3562200 -11825.3 -59.817 33.219 -59.817 -12401.7 26.1697 40.4402 13.7489 -13271.1 GPRESSURE: 3562200 460.56 -108.604 25.1795 120.991 249.739 -53.584 23.944 -130.576 -1193 PRESSAVG: 3562200 844.527 -16.1473 63.2931 -16.1473 231.273 4.58954 69.8084 -7.50424 -1049.84 GPRESSAVG: 3562200 837.529 -24.2545 47.3922 -14.5656 227.269 6.5889 81.8122 -13.7071 -1054.76 ENERGY: 3562200 6419.6457 12134.5898 4924.0434 247.1810 -113128.3576 1213.2186 2.8135 0.0000 34879.9991 -53306.8666 305.5969 -88186.8657 -53116.1156 307.9946 -12499.3782 -160.9006 457106.9703 8.6542 3.3457 SMD 3562300 -11.5458 -4.32229 -30.0514 0 0 -67.2473 PRESSURE: 3562300 -11509.4 47.894 443.596 47.894 -12567.9 -0.491142 457.247 -8.05088 -13825.4 GPRESSURE: 3562300 853.712 115.432 246.738 49.6285 -83.5199 42.8577 260.297 111.876 -1577.84 PRESSAVG: 3562300 782.957 0.598369 80.1794 0.598369 277.234 35.9391 91.7338 25.9019 -1097.84 GPRESSAVG: 3562300 793.303 20.2929 91.8233 -8.45887 268.233 44.9399 79.0202 28.4662 -1105.03 ENERGY: 3562300 6447.9926 12086.5604 4903.8351 253.8539 -113317.3918 1229.2345 2.0507 0.0000 35079.1011 -53314.7636 307.3413 -88393.8646 -53123.9271 307.4721 -12634.2462 -269.2169 456699.3817 -12.5506 -14.4995 SMD 3562400 -11.4106 -4.25022 -30.4513 0 -0 71.3117 PRESSURE: 3562400 -11170.9 -115.079 234.478 -115.079 -11556.5 24.8366 239.819 10.39 -13280.7 GPRESSURE: 3562400 907.091 -32.6921 199.828 -296.246 416.674 -22.9264 160.555 -175.615 -1273.34 PRESSAVG: 3562400 758.809 -78.2767 19.6648 -78.2767 399.565 16.487 27.8056 4.67484 -1179.68 GPRESSAVG: 3562400 760.635 -92.7249 28.604 -60.37 401.762 4.38315 28.3924 15.8408 -1179.13 ENERGY: 3562400 6403.1416 12181.6500 4921.2693 228.8295 -113293.1772 1214.2334 1.4740 0.0000 35069.8099 -53272.7696 307.2599 -88342.5796 -53084.8650 308.6078 -12002.7063 16.8067 456096.5864 -7.1022 -5.5788 SMD 3562500 -11.1727 -4.40402 -30.3441 0 -0 33.7198 PRESSURE: 3562500 -10842.7 28.3432 236.758 28.3432 -11086.1 80.2184 247.042 61.9526 -12765.5 GPRESSURE: 3562500 1020.22 -26.8053 287.993 -25.0471 758.161 117.743 348.263 -30.0867 -882.449 PRESSAVG: 3562500 649.444 -93.8701 68.9267 -93.8701 359.282 92.1658 74.0866 77.5949 -1020.19 GPRESSAVG: 3562500 651.507 -85.3713 60.9964 -107.927 359.809 87.3634 72.7426 78.7917 -1017.66 ENERGY: 3562500 6362.0843 12040.1988 4981.7419 253.4802 -113171.4023 1099.4616 2.0516 0.0000 35109.9029 -53322.4810 307.6111 -88432.3839 -53131.7020 307.6009 -11564.7477 298.6444 456248.5075 -3.8218 -2.1130 SMD 3562600 -11.6071 -4.44403 -30.0967 0 0 -52.5445 PRESSURE: 3562600 -12020.5 -294.236 -9.02646 -294.236 -12430.8 23.8143 1.52467 5.415 -13210 GPRESSURE: 3562600 92.4664 -137.687 120.158 -203.715 -179.367 90.7233 301.507 111.105 -1377.88 PRESSAVG: 3562600 746.507 -20.1733 18.5083 -20.1733 369.358 54.661 29.3403 35.7833 -1118.63 GPRESSAVG: 3562600 741.916 -18.1359 22.9508 -13.7287 369.74 63.1074 35.1932 28.4804 -1114.46 ENERGY: 3562600 6415.8260 12191.3425 4998.4588 251.3290 -113390.2606 1235.9376 2.8993 0.0000 34999.5650 -53294.9023 306.6444 -88294.4673 -53110.0444 308.0564 -12553.7500 -488.2611 456196.1543 -0.9210 -0.9357 SMD 3562700 -11.7386 -4.49041 -29.9875 0 0 -90.842 PRESSURE: 3562700 -11016.3 -43.8079 76.6261 -43.8079 -11348.4 63.2396 85.7069 39.1919 -12691 GPRESSURE: 3562700 1245.18 93.4287 47.3045 225.812 637.118 61.6498 282.995 117.111 -464.568 PRESSAVG: 3562700 697.869 -89.4764 81.0682 -89.4764 430.846 -23.9479 93.1938 -45.6346 -1148.43 GPRESSAVG: 3562700 696.415 -92.1945 81.3782 -92.5705 434.704 -37.7206 94.739 -41.3548 -1144.14 ENERGY: 3562700 6430.0829 12099.6028 4949.2126 228.4821 -113464.5680 1432.9721 2.2232 0.0000 34969.4592 -53352.5330 306.3807 -88321.9922 -53171.9173 307.7351 -11685.2510 472.5781 454710.5363 -6.5706 -4.3410 SMD 3562800 -11.7572 -3.99849 -30.312 0 -0 21.5326 PRESSURE: 3562800 -11258.2 267.909 -223.461 267.909 -11873.1 128.802 -224.144 117.874 -13570.7 GPRESSURE: 3562800 774.926 192.958 -48.5857 199.319 96.4083 103.805 37.0501 -28.4947 -1284 PRESSAVG: 3562800 947.987 1.93174 48.5108 1.93174 282.563 87.4393 52.5636 68.4476 -1196.31 GPRESSAVG: 3562800 951.517 -5.80076 47.1466 1.99756 283.361 90.3952 51.7029 60.6056 -1195.3 ENERGY: 3562800 6322.9558 12206.1289 4944.9336 270.4925 -113466.7853 1174.8162 1.4747 0.0000 35212.0688 -53333.9148 308.5062 -88545.9837 -53141.3698 307.7955 -12234.0117 -137.5566 455884.3460 11.4148 13.1936 SMD 3562900 -11.9395 -3.81987 -30.047 0 0 -70.8809 PRESSURE: 3562900 -11588.8 306.609 189.797 306.609 -11835.9 51.657 192.096 35.5041 -13265.9 GPRESSURE: 3562900 634.949 209.181 124.086 310.302 393.594 -102.879 233 -170.686 -1130.64 PRESSAVG: 3562900 814.53 61.7198 83.361 61.7198 353.862 61.4476 84.6939 47.0947 -1156.84 GPRESSAVG: 3562900 814.205 65.3657 87.321 67.5899 358.36 57.7565 71.1707 57.4752 -1148.84 ENERGY: 3562900 6317.4113 12090.3167 5000.5756 259.0069 -113140.1407 1045.9605 1.5022 0.0000 35144.7555 -53280.6119 307.9165 -88425.3674 -53086.1532 308.2997 -12230.2005 -34.0318 456346.8302 3.8507 7.9064 SMD 3563000 -11.9013 -4.06909 -30.1191 0 0 -46.1673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3563000 -11416.6 -134.825 -63.5376 -134.825 -12400.5 354.761 -60.4165 337.995 -12900.4 GPRESSURE: 3563000 790.741 -248.792 -188.452 -147.742 173.077 19.0486 151.565 116.665 -873.452 PRESSAVG: 3563000 760.891 51.672 7.64416 51.672 398.321 106.672 8.2867 91.7965 -1079.87 GPRESSAVG: 3563000 765.449 48.6004 4.70585 50.6775 404.258 116.279 18.6016 79.1321 -1097.39 TIMING: 3563000 CPU: 52879.4, 0.022898/step Wall: 52879.4, 0.022898/step, 23.5086 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3563000 6349.5772 12257.4782 5011.1043 265.8286 -113209.7227 1105.4492 1.1585 0.0000 35013.2406 -53205.8860 306.7642 -88219.1266 -53023.8251 308.6288 -12239.1563 30.1217 455899.8695 26.4476 24.1063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3563000 WRITING COORDINATES TO DCD FILE AT STEP 3563000 WRITING COORDINATES TO RESTART FILE AT STEP 3563000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3563000 FINISHED WRITING RESTART VELOCITIES SMD 3563100 -11.7224 -4.0357 -30.3088 0 -0 19.3899 PRESSURE: 3563100 -12140.5 -124.778 -506.925 -124.778 -12361.9 288.731 -508.187 270.15 -12996.9 GPRESSURE: 3563100 279.787 -152.013 -348.257 -254.714 135.008 183.602 -277.164 231.024 -1257.63 PRESSAVG: 3563100 689.627 -13.3425 58.9194 -13.3425 251.578 65.9426 60.8671 52.0373 -986.834 GPRESSAVG: 3563100 688.57 -7.40739 59.4995 -24.2818 241.488 70.3112 66.6467 58.9701 -981.928 ENERGY: 3563100 6388.7725 12231.7239 4919.0972 237.4107 -113084.9234 950.1388 1.6168 0.0000 35165.2784 -53190.8853 308.0963 -88356.1636 -53011.1251 308.7489 -12499.7699 -280.9464 455683.6377 -15.2094 -17.2899 SMD 3563200 -11.3586 -4.51066 -30.1471 0 0 -37.1378 PRESSURE: 3563200 -11318.8 -34.6543 -251.602 -34.6543 -11885.8 75.5402 -251.792 54.9208 -12446.5 GPRESSURE: 3563200 1179.4 7.17324 -184.912 -1.5833 555.573 31.3672 -72.6678 136.928 -683.232 PRESSAVG: 3563200 717.264 43.0944 -22.6097 43.0944 283.328 77.899 -23.2047 59.0584 -1042.71 GPRESSAVG: 3563200 709.029 45.0809 -26.7821 48.6337 284.85 79.6888 -24.7946 59.9018 -1044.22 ENERGY: 3563200 6329.4186 12342.6504 4990.3008 241.9125 -113400.6188 1343.8685 1.6897 0.0000 35024.5439 -53126.2345 306.8633 -88150.7784 -52938.6124 309.0468 -11883.6694 350.5794 456374.5094 -14.0391 -16.7795 LDB: ============= START OF LOAD BALANCING ============== 52891.6 LDB: ============== END OF LOAD BALANCING =============== 52891.6 SMD 3563300 -10.9863 -4.57969 -30.1929 0 0 -21.5732 PRESSURE: 3563300 -12492.2 6.90299 -325.286 6.90299 -12399.4 248.629 -321.893 235.126 -14099.7 GPRESSURE: 3563300 -44.311 20.904 -151.613 69.0697 -282.984 55.9128 -300.554 21.8031 -1905.26 PRESSAVG: 3563300 773.233 106.399 -2.71061 106.399 371.378 91.4 -0.807746 71.4524 -1092.5 GPRESSAVG: 3563300 783.305 97.9709 2.64756 114.091 360.269 84.3934 -3.83732 75.1718 -1095.73 ENERGY: 3563300 6268.8528 12367.3816 5017.9702 265.9810 -113382.9949 975.6116 1.0666 0.0000 35346.0983 -53140.0329 309.6805 -88486.1312 -52949.6627 309.2678 -12997.0982 -744.1846 456356.6516 17.3694 15.9475 LDB: ============= START OF LOAD BALANCING ============== 52893.9 LDB: TIME 52893.9 LOAD: AVG 1.50741 MAX 1.53696 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22281 LDB: TIME 52893.9 LOAD: AVG 1.50741 MAX 1.53696 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22281 LDB: ============== END OF LOAD BALANCING =============== 52893.9 SMD 3563400 -11.7037 -4.31218 -30.2817 0 -0 8.9293 PRESSURE: 3563400 -11451.7 271.196 5.95219 271.196 -11483.5 255.25 12.6588 230.127 -12737 GPRESSURE: 3563400 594.065 131.677 12.9648 130.415 739.219 125.464 28.0496 114.043 -972.895 PRESSAVG: 3563400 651.314 124.65 -30.7261 124.65 468.678 -43.4516 -24.3507 -60.8266 -1047.21 GPRESSAVG: 3563400 643.32 125.955 -31.6556 112.151 472.324 -50.4724 -21.9932 -63.2143 -1045.14 ENERGY: 3563400 6342.0904 12198.7117 4988.2245 227.2841 -113290.8882 1122.9132 2.5167 0.0000 35269.6276 -53139.5201 309.0105 -88409.1476 -52952.3471 309.0728 -11890.6972 120.1298 455432.2061 24.2614 23.5024 SMD 3563500 -12.1873 -4.13072 -29.9486 0 0 -107.143 PRESSURE: 3563500 -11292.7 -240.046 126.509 -240.046 -11312.8 230.986 129.83 212.864 -13109.2 GPRESSURE: 3563500 873.849 -147.001 -55.8915 -120.127 748.551 64.8685 193.36 214.26 -1063.07 PRESSAVG: 3563500 743.595 71.0749 31.4833 71.0749 420.403 57.4886 34.4228 37.5521 -1157.05 GPRESSAVG: 3563500 752.794 56.7113 34.0616 66.4243 425.563 63.2285 19.7927 39.7496 -1153.57 ENERGY: 3563500 6403.6544 12143.4019 4979.1732 244.5896 -113332.9326 1236.1371 1.6972 0.0000 35222.8767 -53101.4025 308.6009 -88324.2792 -52918.5756 309.6646 -11904.9037 186.4437 455559.3307 2.3156 8.2636 SMD 3563600 -12.0238 -3.98374 -29.8089 0 0 -156.032 PRESSURE: 3563600 -12140.3 50.8282 244.193 50.8282 -11302.2 115.658 243.737 103.634 -13473.2 GPRESSURE: 3563600 382.331 118.324 283.569 112.695 525.824 -22.4465 340.439 137.346 -1546.37 PRESSAVG: 3563600 709.337 45.4514 83.22 45.4514 383.715 -27.8422 85.5716 -45.6561 -1170.36 GPRESSAVG: 3563600 709.809 52.6459 80.9556 63.3205 385.24 -20.1264 86.4897 -51.6886 -1166.84 ENERGY: 3563600 6411.9353 12248.7201 4978.2726 244.6794 -113054.2055 1023.7613 2.0272 0.0000 35127.2076 -53017.6021 307.7627 -88144.8097 -52835.8897 308.7896 -12305.2372 -212.7394 455732.1109 -25.7697 -23.9312 SMD 3563700 -12.0697 -3.8871 -30.4238 0 -0 57.2598 PRESSURE: 3563700 -11562.4 328.657 103.451 328.657 -11641.8 -34.3399 112.817 -39.9052 -12732.9 GPRESSURE: 3563700 1131.12 188.015 73.1054 47.1399 780.298 -120.041 85.5626 18.0834 -716.612 PRESSAVG: 3563700 790.628 -1.60148 36.4628 -1.60148 391.323 73.3008 43.6844 63.0332 -1181.26 GPRESSAVG: 3563700 792.461 7.10337 39.7196 -5.81329 391.002 73.2114 45.7908 58.7744 -1186.48 ENERGY: 3563700 6381.3305 12205.9729 5021.6970 241.0109 -113723.8171 1536.6103 0.7373 0.0000 35323.2438 -53013.2144 309.4803 -88336.4582 -52833.3476 308.8783 -11979.0414 398.2685 454583.6789 0.2296 -1.0054 SMD 3563800 -11.4153 -3.93911 -30.6612 0 -0 139.392 PRESSURE: 3563800 -12111.9 237.659 -12.981 237.659 -12926.7 70.7578 -1.6875 64.5601 -13786.9 GPRESSURE: 3563800 400.793 164.565 77.5084 115.058 -361.382 118.17 167.203 -86.2094 -1834.11 PRESSAVG: 3563800 748.005 42.3614 4.02466 42.3614 392.017 -64.768 17.2774 -67.7662 -1088.26 GPRESSAVG: 3563800 739.951 38.6412 -4.9005 31.0818 394.544 -75.6323 28.2207 -58.7066 -1091.04 ENERGY: 3563800 6431.3911 12273.2660 4977.6848 260.4003 -113331.4133 998.1788 1.3213 0.0000 35204.5636 -53184.6075 308.4405 -88389.1711 -52995.4688 309.5392 -12941.8547 -598.2346 456225.6513 17.2534 14.4858 SMD 3563900 -11.5581 -4.16266 -30.5322 0 -0 94.212 PRESSURE: 3563900 -11618.8 -212.062 352.076 -212.062 -12159.9 109.151 358.899 96.2827 -12823 GPRESSURE: 3563900 985.696 -25.4186 244.245 -78.2971 679.404 370.153 296.535 156.671 -574.153 PRESSAVG: 3563900 800.482 91.3312 38.9741 91.3312 358.217 58.7416 47.5036 51.5639 -1039.31 GPRESSAVG: 3563900 799.497 95.9134 49.0567 99.8585 362.16 63.6295 36.5722 52.4064 -1040.71 ENERGY: 3563900 6429.8251 12293.8497 4982.2761 257.2829 -113597.1999 1349.4534 1.6141 0.0000 35212.9257 -53069.9729 308.5138 -88282.8986 -52889.8337 309.4315 -12200.5335 363.6488 455147.7408 39.7971 40.3160 SMD 3564000 -12.1484 -3.81972 -30.1268 0 0 -46.9581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3564000 -11454.6 230.874 197.246 230.874 -12074.2 86.0448 205.339 83.2357 -12802.8 GPRESSURE: 3564000 1023.29 160.108 157.496 229.77 426.45 19.7389 190.366 196.373 -736.257 PRESSAVG: 3564000 678.298 92.8993 97.0925 92.8993 308.948 -35.5103 104.132 -45.1522 -945.837 GPRESSAVG: 3564000 677.466 89.2589 85.4046 90.6111 291.923 -32.8508 99.4513 -51.2748 -941.83 TIMING: 3564000 CPU: 52902.3, 0.0229102/step Wall: 52902.3, 0.0229102/step, 23.5148 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3564000 6443.8861 12131.9733 4922.4660 241.0920 -113786.5211 1517.5131 0.4901 0.0000 35472.8264 -53056.2741 310.7908 -88529.1005 -52870.6933 309.0284 -12110.5106 237.8273 455617.9956 13.8032 9.1862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3564000 WRITING COORDINATES TO DCD FILE AT STEP 3564000 WRITING COORDINATES TO RESTART FILE AT STEP 3564000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3564000 FINISHED WRITING RESTART VELOCITIES SMD 3564100 -12.3826 -3.63084 -30.1955 0 0 -23.4347 PRESSURE: 3564100 -10872.7 47.6548 199.714 47.6548 -11739.5 -154.818 214.715 -162.725 -12662 GPRESSURE: 3564100 1183.94 -101.201 166.258 59.0438 391.879 10.368 224.43 -193.997 -1001.1 PRESSAVG: 3564100 734.373 51.7535 152.674 51.7535 382.795 -87.2405 165.901 -92.7648 -1154.76 GPRESSAVG: 3564100 730.847 53.7346 155.029 51.6104 381.703 -90.3298 176.089 -91.361 -1163.26 ENERGY: 3564100 6356.4200 12185.3844 4976.2634 260.5819 -113347.9774 1215.3740 1.7722 0.0000 35281.5565 -53070.6250 309.1151 -88352.1815 -52874.2813 309.4365 -11758.0765 191.5742 455753.8259 -12.5318 -16.9045 SMD 3564200 -11.8176 -3.99133 -30.4605 0 -0 68.2789 PRESSURE: 3564200 -10761 -39.8424 18.893 -39.8424 -11600.9 -127.669 32.4915 -120.804 -13056.6 GPRESSURE: 3564200 772.36 -105.433 96.0194 -21.4806 367.993 76.2803 67.8347 -135.384 -1231.91 PRESSAVG: 3564200 814.927 43.1881 55.222 43.1881 397.903 -0.429864 70.7639 1.24033 -1160.31 GPRESSAVG: 3564200 809.968 33.5762 58.2833 52.9364 406.246 -4.69944 63.9184 -3.2121 -1149.83 ENERGY: 3564200 6317.3915 12183.8802 4952.5304 256.2091 -113594.5343 1412.3937 2.7053 0.0000 35335.4750 -53133.9493 309.5875 -88469.4243 -52938.4629 309.8326 -11806.1593 -30.5180 455924.4319 17.5075 22.1295 SMD 3564300 -11.6884 -3.78708 -30.5219 0 -0 89.2518 PRESSURE: 3564300 -11749.1 409.662 357.961 409.662 -12292.4 455.327 367.012 463.334 -13598.2 GPRESSURE: 3564300 268.401 279.048 266.124 178.993 36.5161 380.631 286.895 154.805 -1541.25 PRESSAVG: 3564300 858.747 73.7966 135.263 73.7966 399.202 -19.9747 145.591 -9.57235 -1225.5 GPRESSAVG: 3564300 865.72 76.0293 127.053 69.7762 402.452 -17.4684 158.127 -11.2521 -1220.86 ENERGY: 3564300 6415.4169 12204.4012 4995.5051 248.4418 -113770.9200 1402.3654 2.0820 0.0000 35400.0753 -53102.6323 310.1534 -88502.7076 -52915.3582 309.9158 -12546.5529 -412.1109 456903.4540 10.8169 15.7708 SMD 3564400 -11.906 -4.10371 -30.355 0 -0 30.9081 PRESSURE: 3564400 -10437.9 246.264 393.436 246.264 -11432.6 -201.31 398.073 -195.494 -12691.3 GPRESSURE: 3564400 1618.1 511.203 120.783 318.728 913.678 -230.757 227.86 -188.93 -662.217 PRESSAVG: 3564400 865.05 127.161 106.261 127.161 405.637 -44.3541 114.359 -37.7602 -1299.05 GPRESSAVG: 3564400 864.659 122.616 113.836 118.088 406.387 -44.9269 110.283 -38.0121 -1301.75 ENERGY: 3564400 6332.8238 12241.6877 5007.4527 235.4351 -113744.6785 1610.4948 1.3464 0.0000 35309.2018 -53006.2361 309.3573 -88315.4379 -52826.8499 310.6343 -11520.5695 623.1872 457741.2953 -9.4531 -10.2346 SMD 3564500 -11.4741 -4.13002 -30.056 0 0 -73.2978 PRESSURE: 3564500 -11691.4 62.7005 -213.705 62.7005 -12575.8 196.642 -203.806 203.327 -13871.9 GPRESSURE: 3564500 389.299 -30.801 -432.111 190.049 -146.351 161.788 -282.987 30.454 -1718.55 PRESSAVG: 3564500 900.123 66.1132 42.4756 66.1132 302.596 -71.4053 49.508 -68.4719 -1210.95 GPRESSAVG: 3564500 904.768 81.9728 39.5705 66.5116 302.044 -71.474 40.726 -53.9278 -1212.29 ENERGY: 3564500 6420.3610 12103.0521 4993.3290 248.0242 -113331.8998 1236.3475 1.6291 0.0000 35393.0100 -52936.1469 310.0915 -88329.1568 -52748.3457 309.2197 -12713.0593 -491.8687 457784.0726 -2.7433 -1.8272 SMD 3564600 -11.1833 -3.94253 -30.2012 0 0 -23.2066 PRESSURE: 3564600 -11009 215.892 294.556 215.892 -12320.5 291.839 305.819 299.879 -13658.9 GPRESSURE: 3564600 1253.48 234.063 170.781 179.688 428.788 28.0157 107.324 95.696 -1175 PRESSAVG: 3564600 890.915 69.1302 97.7901 69.1302 364.464 24.7753 107.725 32.3352 -1202.08 GPRESSAVG: 3564600 892.51 73.8631 94.0808 62.8315 366.967 30.8238 110.377 28.0438 -1201.64 ENERGY: 3564600 6437.7672 12264.3714 4984.3626 254.7574 -113538.5807 1531.0041 2.0467 0.0000 35077.6527 -52986.6186 307.3286 -88064.2712 -52809.2408 309.3878 -12329.4590 169.0904 457216.3803 17.7645 19.2777 SMD 3564700 -11.3441 -3.71213 -30.39 0 -0 42.0225 PRESSURE: 3564700 -11150.9 -47.2762 216.975 -47.2762 -11912.7 -86.3842 224.593 -75.4305 -12947.5 GPRESSURE: 3564700 1092.28 171.205 126.852 -29.0073 769.361 149.973 111.397 -9.30869 -785.291 PRESSAVG: 3564700 713.695 -41.1546 17.7267 -41.1546 507.881 -72.4133 28.664 -60.5984 -1207.91 GPRESSAVG: 3564700 708.032 -46.941 27.4215 -31.2404 500.679 -64.5842 33.2906 -65.5286 -1207.38 ENERGY: 3564700 6429.6328 12178.2835 4997.5491 237.7718 -113534.6445 1563.8027 1.8619 0.0000 35158.5216 -52967.2211 308.0371 -88125.7427 -52784.0986 308.7329 -12003.6988 358.7831 457689.9834 4.5552 0.4454 SMD 3564800 -11.6008 -3.98522 -30.3626 0 -0 32.1607 PRESSURE: 3564800 -11210.3 -162.4 177.671 -162.4 -11705.1 -221.474 177.081 -216.524 -12791.4 GPRESSURE: 3564800 934.44 -141.106 65.9429 -32.427 518.67 -160.82 69.1209 -160.391 -866.197 PRESSAVG: 3564800 675.298 -49.402 97.2781 -49.402 450.578 -17.0308 98.4417 -8.45693 -1239.46 GPRESSAVG: 3564800 669.452 -37.597 86.9872 -54.4273 453.522 -27.0819 105.734 -1.81233 -1246.89 ENERGY: 3564800 6324.9814 12273.0925 4916.5020 244.8948 -113666.3904 1597.4149 1.1950 0.0000 35271.9206 -53036.3891 309.0306 -88308.3096 -52848.5484 308.8120 -11902.2609 195.6376 458560.2318 -37.8604 -41.3047 SMD 3564900 -11.5904 -3.86848 -30.2626 0 0 -2.93158 PRESSURE: 3564900 -11532.6 -150.847 297.759 -150.847 -11258.3 -164.452 304.112 -168.176 -12625.1 GPRESSURE: 3564900 595.977 -42.2765 144.736 186.782 942.966 -53.9974 34.0696 -162.397 -1052.62 PRESSAVG: 3564900 671.905 54.4287 40.5472 54.4287 476.632 18.027 43.4005 19.1656 -1136.29 GPRESSAVG: 3564900 682.563 46.3747 49.8072 56.2933 474.632 20.691 32.3821 9.11247 -1134.13 ENERGY: 3564900 6395.3795 12285.9124 4917.6119 234.4495 -113758.8670 1626.9412 1.6355 0.0000 35193.4572 -53103.4798 308.3432 -88296.9370 -52918.9903 309.3372 -11805.3474 162.1086 458329.4451 4.0840 7.6874 SMD 3565000 -11.634 -3.70246 -30.2592 0 0 -4.44779 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3565000 -11371.6 -374.011 235.224 -374.011 -11960.5 -373.273 247.383 -376.428 -12850.5 GPRESSURE: 3565000 627.245 -99.0667 99.1347 -282.301 243.241 -155.004 220.587 -159.81 -1002.2 PRESSAVG: 3565000 712.475 -32.5981 128.406 -32.5981 455.829 -10.9983 134.187 -16.9221 -1128.75 GPRESSAVG: 3565000 709.018 -39.0245 130.58 -23.993 456.251 -6.14112 138.863 -11.8707 -1127.95 TIMING: 3565000 CPU: 52925.3, 0.0230147/step Wall: 52925.3, 0.0230147/step, 23.6156 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3565000 6310.9403 12261.6619 5001.0773 266.2574 -113710.4848 1558.2800 1.3601 0.0000 35204.9399 -53105.9678 308.4438 -88310.9077 -52917.5553 309.3080 -12060.8465 -43.9055 458723.0335 13.1847 12.4404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3565000 WRITING COORDINATES TO DCD FILE AT STEP 3565000 WRITING COORDINATES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART VELOCITIES SMD 3565100 -11.9732 -3.87908 -30.2672 0 0 -2.01097 PRESSURE: 3565100 -11621.1 -197.057 -130.585 -197.057 -12202.7 -58.726 -121.355 -62.0346 -13413.6 GPRESSURE: 3565100 695.124 -181.918 -85.8677 -221.13 383.074 -10.3069 26.9034 -99.8835 -1111.7 PRESSAVG: 3565100 696.748 37.5978 42.9869 37.5978 320.252 -140.298 53.5671 -147.097 -1046.41 GPRESSAVG: 3565100 699.412 35.7633 42.3191 31.6569 314.982 -152.959 62.8378 -151.899 -1041.89 ENERGY: 3565100 6416.4281 12171.7168 4949.1469 252.5045 -113573.4738 1368.6324 1.0625 0.0000 35254.6185 -53159.3641 308.8790 -88413.9826 -52975.4280 308.5841 -12412.4547 -11.1664 459013.8043 -9.8023 -9.1648 SMD 3565200 -12.3796 -3.45183 -30.1724 0 0 -35.3043 PRESSURE: 3565200 -11608 71.4299 -122.888 71.4299 -11537.7 31.9018 -103.901 33.7424 -13231.4 GPRESSURE: 3565200 749.586 160.785 38.4551 113.6 692.929 27.1566 -27.4766 34.7341 -1147.34 PRESSAVG: 3565200 715.917 -41.3281 70.7823 -41.3281 394.986 -115.271 84.1988 -116.519 -1155.71 GPRESSAVG: 3565200 714.811 -29.8512 69.3427 -42.7387 401.141 -108.853 72.5777 -110.887 -1160.88 ENERGY: 3565200 6433.0726 12145.2398 5003.6242 238.4685 -113851.8723 1640.9721 2.9159 0.0000 35205.7593 -53181.8200 308.4510 -88387.5792 -52992.5978 309.1775 -12125.6721 98.3923 457736.7810 -14.9355 -14.9759 SMD 3565300 -11.9792 -3.43994 -30.5435 0 -0 93.2805 PRESSURE: 3565300 -12049.1 46.5121 -147.806 46.5121 -11316.7 195.865 -129.749 188.764 -13639.2 GPRESSURE: 3565300 420.109 6.21075 -16.808 -46.0663 695.214 70.1153 36.7246 -11.0413 -1684.07 PRESSAVG: 3565300 616.634 59.0415 -12.494 59.0415 524.027 -46.4264 7.42699 -46.3265 -1193.65 GPRESSAVG: 3565300 618.572 52.7727 -13.4615 66.737 518.373 -43.9832 13.539 -44.5446 -1198.63 ENERGY: 3565300 6432.1258 12216.4538 4948.1870 233.0755 -113697.4673 1489.2193 2.3493 0.0000 35200.9391 -53175.1176 308.4087 -88376.0568 -52989.0652 309.0576 -12334.9987 -189.5821 457886.5853 -17.6628 -20.5629 SMD 3565400 -11.8254 -3.79564 -30.7591 0 -0 167.823 PRESSURE: 3565400 -11101.5 -7.20295 -13.3819 -7.20295 -11487.8 -129.981 2.35182 -134.964 -13151.9 GPRESSURE: 3565400 1112.3 -51.7116 119.115 -10.7076 564.673 -166.96 91.8569 -225.965 -1271.7 PRESSAVG: 3565400 644.889 67.6463 63.2044 67.6463 531.097 -114.578 80.3366 -118.84 -1194.62 GPRESSAVG: 3565400 646.801 64.6385 61.4904 55.9754 531.999 -122.401 73.7028 -120.824 -1191.78 ENERGY: 3565400 6454.1160 12206.2914 4933.1492 226.6101 -113966.1152 1729.5944 1.6842 0.0000 35276.1308 -53138.5391 309.0675 -88414.6699 -52956.6032 308.6566 -11913.7689 135.0898 457750.5080 -6.2116 -4.3252 SMD 3565500 -12.2417 -3.99725 -30.2274 0 0 -17.2143 PRESSURE: 3565500 -10968.2 102.698 -108.117 102.698 -11609.9 34.5856 -92.3313 21.4309 -13193.4 GPRESSURE: 3565500 1070.73 102.456 -167.439 93.7924 433.674 13.2313 0.863435 -67.37 -1334.79 PRESSAVG: 3565500 677.192 77.3098 67.1132 77.3098 470.446 43.4638 82.7747 29.8042 -1197.77 GPRESSAVG: 3565500 676.087 72.5057 60.9094 88.2845 463.817 41.7336 84.4954 22.7046 -1182.76 ENERGY: 3565500 6504.9072 12092.0905 4990.2075 249.5522 -113810.4329 1391.0353 2.0716 0.0000 35371.1423 -53209.4262 309.9000 -88580.5685 -53028.6082 309.1526 -11923.8169 56.5378 458106.6565 -16.7113 -14.2851 SMD 3565600 -12.224 -4.05735 -30.185 0 0 -32.2913 PRESSURE: 3565600 -11699.1 110.277 -82.9165 110.277 -11835.7 -98.0861 -69.7553 -109.692 -12943.9 GPRESSURE: 3565600 616.663 57.993 -34.8874 66.116 351.9 57.7602 54.7782 214.363 -1256.36 PRESSAVG: 3565600 742.335 115.93 99.6137 115.93 377.746 -29.4084 114.711 -41.4575 -1104.3 GPRESSAVG: 3565600 741.613 123.581 103.702 116.762 388.591 -19.872 108.994 -33.8751 -1116.91 ENERGY: 3565600 6468.4807 12299.6540 4979.6695 244.3125 -114030.8042 1616.4065 3.2903 0.0000 35338.7104 -53080.2803 309.6158 -88418.9907 -52897.0899 309.1261 -12159.5627 -95.9333 456925.1321 5.2594 4.4310 SMD 3565700 -11.9722 -4.05363 -30.4841 0 -0 71.2622 PRESSURE: 3565700 -11143 -132.037 -178.723 -132.037 -12086.1 -243.019 -159.221 -246.504 -13220 GPRESSURE: 3565700 755.283 -8.12703 -128.875 -37.9953 260.243 61.6417 -325.857 -19.3726 -1246.79 PRESSAVG: 3565700 694.494 75.4529 11.948 75.4529 414.846 72.4481 30.4702 65.7196 -1111.81 GPRESSAVG: 3565700 695.27 71.6773 13.6634 69.8906 423.842 66.7851 22.2223 65.8928 -1105.46 ENERGY: 3565700 6427.4319 12219.7903 4984.3239 248.5026 -113445.2606 1350.1947 4.4487 0.0000 35265.4090 -52945.1594 308.9736 -88210.5685 -52757.0828 310.3977 -12149.7164 -77.0867 458093.7588 -0.8236 4.5510 SMD 3565800 -12.0821 -4.20709 -30.4722 0 -0 66.7778 PRESSURE: 3565800 -11069.6 -176.978 68.6944 -176.978 -11817.4 -11.4867 83.0701 -13.2798 -12626.6 GPRESSURE: 3565800 954.534 -94.9756 -100.09 -156.956 664.631 -65.4196 31.8191 4.33429 -545.393 PRESSAVG: 3565800 750.83 -70.0949 76.4523 -70.0949 429.15 -11.0368 92.4694 -14.826 -1114.86 GPRESSAVG: 3565800 743.923 -73.5868 76.7995 -65.5815 432.306 -8.58151 96.4691 -27.0997 -1112.98 ENERGY: 3565800 6436.7631 12390.8566 4970.1029 231.9924 -113845.6257 1556.7350 2.5210 0.0000 35368.2714 -52888.3833 309.8748 -88256.6546 -52702.1114 310.6455 -11837.8582 357.9242 458067.7838 21.7081 21.0820 SMD 3565900 -12.1155 -3.75567 -30.2902 0 -0 3.20094 PRESSURE: 3565900 -11722.9 -59.7241 21.8843 -59.7241 -12290.9 -80.3166 38.1876 -83.8592 -13279.3 GPRESSURE: 3565900 652.055 -165.664 45.5193 -169.286 302.853 -19.3994 -149.311 -30.6701 -908.475 PRESSAVG: 3565900 627.513 -101.215 21.648 -101.215 356.921 -5.00414 36.7224 -5.79572 -1055.76 GPRESSAVG: 3565900 633.332 -105.128 8.31893 -102.988 342.552 -10.0812 42.3613 7.52438 -1064.94 ENERGY: 3565900 6422.7789 12235.7133 4997.7594 252.4096 -113480.3730 1289.7096 1.7806 0.0000 35389.9634 -52890.2583 310.0648 -88280.2217 -52700.8291 311.0906 -12431.0354 15.4774 457090.8555 -23.7743 -29.6844 SMD 3566000 -12.1227 -3.52964 -30.2909 0 -0 3.07957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3566000 -11620.5 -218.707 243.107 -218.707 -11910 289.293 253.815 295.633 -13407 GPRESSURE: 3566000 606.115 -66.1588 164.616 -110.374 481.266 213.124 117.479 300.56 -1293.17 PRESSAVG: 3566000 803.937 -88.9633 73.6255 -88.9633 349.051 140.863 86.1348 142.968 -1138.21 GPRESSAVG: 3566000 799.941 -77.6064 76.5215 -86.7912 347.858 151.456 94.73 137.748 -1133.03 TIMING: 3566000 CPU: 52948.3, 0.0229362/step Wall: 52948.3, 0.0229362/step, 23.5287 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3566000 6442.6343 12220.9403 4986.0305 254.1232 -113692.2986 1444.6682 1.4648 0.0000 35435.3301 -52907.1071 310.4623 -88342.4372 -52714.8852 310.2328 -12312.4859 -68.5976 456890.1535 4.9271 4.9232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3566000 WRITING COORDINATES TO DCD FILE AT STEP 3566000 WRITING COORDINATES TO RESTART FILE AT STEP 3566000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3566000 FINISHED WRITING RESTART VELOCITIES SMD 3566100 -11.7875 -3.34393 -30.4921 0 -0 72.6379 PRESSURE: 3566100 -11521 -180.412 136.542 -180.412 -11958.9 2.05616 150.17 15.1029 -13250.1 GPRESSURE: 3566100 430.352 5.6122 47.9714 -109.32 10.3398 144.729 -2.79059 -16.5577 -1439.03 PRESSAVG: 3566100 733.032 -88.1924 66.7184 -88.1924 389.018 49.3761 78.1164 61.1518 -1129.05 GPRESSAVG: 3566100 730.441 -88.8945 86.2649 -92.7922 389.951 40.6429 73.5252 74.5763 -1128.71 ENERGY: 3566100 6342.1257 12155.7909 4983.5251 248.6821 -113359.6611 1330.6573 1.8754 0.0000 35419.2197 -52877.7851 310.3212 -88297.0048 -52688.1183 309.3950 -12243.3288 -332.7794 457590.7739 -2.3329 -2.7724 SMD 3566200 -11.3379 -3.50063 -30.4338 0 -0 52.044 PRESSURE: 3566200 -11191.5 5.71021 500.529 5.71021 -11742.4 71.5861 516.815 77.9355 -12758.5 GPRESSURE: 3566200 961.202 30.9527 199.65 -52.1053 287.297 230.145 327.718 299.175 -981.081 PRESSAVG: 3566200 722.559 -98.9295 137.835 -98.9295 424.343 64.1717 153.4 71.2738 -1212.82 GPRESSAVG: 3566200 719.166 -104.012 132.111 -99.2914 423.864 72.3392 152.878 60.1417 -1212.67 ENERGY: 3566200 6338.7169 12302.1304 4956.5432 249.8770 -113361.9944 1288.5304 1.6394 0.0000 35342.1655 -52882.3916 309.6461 -88224.5571 -52695.3353 309.4591 -11897.4718 89.1394 457410.6813 -21.9721 -23.2118 SMD 3566300 -11.2771 -3.73856 -30.2958 0 -0 3.76551 PRESSURE: 3566300 -11140.3 98.9597 44.3752 98.9597 -11582.9 248.254 60.5407 257.405 -13189.9 GPRESSURE: 3566300 1111.56 -64.5194 -65.8813 -93.2542 695.264 281.79 29.1836 167.02 -1017.1 PRESSAVG: 3566300 900.046 40.771 85.5478 40.771 380.24 -6.13127 101.39 -0.22581 -1223.2 GPRESSAVG: 3566300 903.293 41.0772 72.1163 40.3158 389.156 -16.6632 106.183 -0.205749 -1222.92 ENERGY: 3566300 6381.7199 12195.1326 5064.0854 241.0498 -113701.7071 1484.6252 1.8420 0.0000 35558.7476 -52774.5047 311.5436 -88333.2522 -52593.0872 310.2851 -11971.0396 263.2407 455780.5008 19.0300 23.1751 SMD 3566400 -11.3333 -4.17803 -30.5652 0 -0 97.0089 PRESSURE: 3566400 -11099.6 131.358 270.188 131.358 -12713.4 166.419 287.453 176.381 -13497.8 GPRESSURE: 3566400 544.681 -22.9933 332.317 120.737 -303.16 204.3 429.264 101.478 -1562.82 PRESSAVG: 3566400 798.401 68.6819 -0.276028 68.6819 327.18 92.3886 16.4164 99.7337 -1177.54 GPRESSAVG: 3566400 804.002 64.274 3.3653 72.8912 327.661 102.263 10.8477 95.6498 -1179.21 ENERGY: 3566400 6492.5767 12247.7471 4995.8554 238.3592 -113593.7816 1388.6697 2.2453 0.0000 35511.0698 -52717.2584 311.1259 -88228.3282 -52532.9450 310.9057 -12436.9453 -440.4345 455521.8338 -17.3181 -15.8490 SMD 3566500 -11.3332 -3.91602 -30.539 0 -0 87.5532 PRESSURE: 3566500 -10841.5 49.3889 -49.6497 49.3889 -11781.1 418.928 -29.8504 432.235 -12677.1 GPRESSURE: 3566500 1172.05 -196.135 94.0772 -84.6542 716.288 222.061 71.4248 474.428 -560.994 PRESSAVG: 3566500 875.213 65.5007 9.37081 65.5007 403.267 57.5168 28.7152 71.681 -1189.02 GPRESSAVG: 3566500 879.254 68.3011 12.5903 62.7193 398.691 51.932 35.136 71.4684 -1186.07 ENERGY: 3566500 6381.6941 12322.2194 5052.2654 246.5903 -113354.4006 1409.4144 2.8354 0.0000 35158.2061 -52781.1754 308.0343 -87939.3815 -52598.1513 309.8972 -11766.5580 442.4480 455698.4867 29.8209 30.6255 SMD 3566600 -11.0255 -3.99588 -30.0671 0 0 -76.7514 PRESSURE: 3566600 -11549.2 -186.654 96.5196 -186.654 -12042 -97.3915 106.177 -93.9804 -13408.9 GPRESSURE: 3566600 1012.58 -319.423 73.7149 -116.813 788.655 34.0592 -61.7092 143.838 -954.473 PRESSAVG: 3566600 748.401 -148.217 74.6583 -148.217 431.419 -10.7795 89.4973 -2.65174 -1205.42 GPRESSAVG: 3566600 746.532 -149.801 62.7137 -139.774 433.786 -11.0724 89.6791 -3.80264 -1208.16 ENERGY: 3566600 6371.0761 12258.3676 5080.1036 238.3335 -113436.3621 1295.8966 1.8587 0.0000 35446.2208 -52744.5052 310.5577 -88190.7260 -52560.0357 309.8534 -12333.3698 282.2554 454918.5681 -8.5345 -9.2802 SMD 3566700 -11.0535 -4.46696 -30.5811 0 -0 101.477 PRESSURE: 3566700 -11573.2 10.5179 0.436744 10.5179 -12005.9 -134.78 11.9883 -139.598 -13614 GPRESSURE: 3566700 1074.73 -76.9409 107.628 -137.292 328.369 -25.9917 85.5046 40.5912 -1308.84 PRESSAVG: 3566700 920.007 -10.1554 19.4268 -10.1554 439.107 23.2882 29.1674 19.179 -1304.9 GPRESSAVG: 3566700 911.724 -4.30353 25.4404 -19.6074 421.895 26.3877 17.9937 31.4362 -1301.71 ENERGY: 3566700 6388.4798 12362.1387 5097.0345 252.7843 -113112.9307 1077.5579 2.8019 0.0000 35199.8820 -52732.2515 308.3995 -87932.1335 -52544.7475 310.4995 -12397.7092 31.4193 455761.2999 18.0720 10.6372 SMD 3566800 -11.2425 -4.16043 -30.1653 0 0 -43.3151 PRESSURE: 3566800 -10770.8 -174.21 -38.3073 -174.21 -11989 -156.501 -23.821 -166.248 -13209.5 GPRESSURE: 3566800 978.775 -140.743 60.2967 -262.254 272.683 -136.596 99.5349 -227.331 -1306.78 PRESSAVG: 3566800 882.547 -70.8013 25.4284 -70.8013 364.829 -82.1383 39.4646 -90.4247 -1225.65 GPRESSAVG: 3566800 880.38 -83.4636 32.635 -66.8801 367.288 -77.5096 52.3747 -100.177 -1232.7 ENERGY: 3566800 6343.0382 12477.5600 5001.5140 253.3592 -113383.0152 1110.0457 2.3567 0.0000 35470.7159 -52724.4256 310.7724 -88195.1415 -52540.4339 310.2915 -11989.7580 -18.4417 456224.4390 7.2430 4.9906 SMD 3566900 -11.1336 -3.98747 -29.9992 0 0 -101.378 PRESSURE: 3566900 -11000 22.6318 -113.691 22.6318 -11988 -5.32747 -97.5069 -19.2053 -13260.5 GPRESSURE: 3566900 959.594 126.91 -90.8814 -60.1484 386.469 -147.815 -23.7449 -190.849 -1386.82 PRESSAVG: 3566900 902.025 -16.2976 37.1102 -16.2976 315.987 -178.319 53.629 -191.33 -1204.27 GPRESSAVG: 3566900 904.836 -15.3884 37.109 -19.3655 322.382 -181.358 43.1861 -193.346 -1205.7 ENERGY: 3566900 6385.3123 12296.3002 5085.9217 262.6132 -113149.7945 1118.3436 2.8850 0.0000 35196.3923 -52802.0262 308.3689 -87998.4185 -52615.9192 309.6069 -12082.8368 -13.5871 456752.5335 4.5806 7.1715 SMD 3567000 -11.3919 -4.00521 -30.4367 0 -0 50.2567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3567000 -11231.1 11.0946 -144.594 11.0946 -11854.2 -259.614 -129.431 -261.45 -13115.6 GPRESSURE: 3567000 725.196 -110.699 -121.705 -1.08886 265.823 -257.37 -87.6791 -131.595 -1027.2 PRESSAVG: 3567000 848.701 -111.546 -85.7929 -111.546 371.596 -95.4008 -68.8137 -103.359 -1216.78 GPRESSAVG: 3567000 848.517 -99.9108 -85.1255 -114.048 374.582 -93.8723 -66.8023 -93.8227 -1217.4 TIMING: 3567000 CPU: 52971.3, 0.0230309/step Wall: 52971.3, 0.0230309/step, 23.6194 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3567000 6500.1942 12245.2436 5048.3560 227.2981 -113446.5142 1370.6072 2.0732 0.0000 35253.3119 -52799.4298 308.8676 -88052.7418 -52620.6331 310.2104 -12066.9441 -12.0615 457351.5939 1.1724 1.9006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3567000 WRITING COORDINATES TO DCD FILE AT STEP 3567000 WRITING COORDINATES TO RESTART FILE AT STEP 3567000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3567000 FINISHED WRITING RESTART VELOCITIES SMD 3567100 -10.9698 -4.0606 -30.5332 0 -0 83.4407 PRESSURE: 3567100 -11340.3 -13.9144 -62.5675 -13.9144 -12006.6 -422.65 -47.2484 -424.766 -13318.2 GPRESSURE: 3567100 606.982 -82.4948 -84.9112 54.0238 166.294 -282.925 102.29 -267.115 -1294.08 PRESSAVG: 3567100 807.091 -69.0376 25.8611 -69.0376 429.456 -191.239 41.0501 -191.366 -1228.58 GPRESSAVG: 3567100 811.717 -69.9614 22.2578 -58.719 431.768 -196.228 40.8015 -196.315 -1229.81 ENERGY: 3567100 6414.2569 12156.6644 4995.3760 267.8372 -113232.3553 1161.6192 1.4753 0.0000 35425.9629 -52809.1633 310.3803 -88235.1263 -52615.0192 309.4583 -12221.7175 -173.6016 458640.0598 2.6547 4.5583 SMD 3567200 -11.0637 -3.56649 -30.5629 0 -0 93.4241 PRESSURE: 3567200 -11117.3 -87.7988 198.419 -87.7988 -12291.1 -409.247 216.008 -412.657 -13289.3 GPRESSURE: 3567200 973.169 1.69498 19.0599 -70.135 -3.8128 -29.7179 -40.1361 -234.124 -1491.48 PRESSAVG: 3567200 938.254 20.3374 57.5312 20.3374 254.101 -115.777 73.1066 -118.361 -1134.16 GPRESSAVG: 3567200 942.585 26.5169 50.6534 3.56995 248.125 -113.191 76.7227 -117.69 -1125.54 ENERGY: 3567200 6416.4117 12163.9334 5007.8235 244.7430 -113465.0127 1326.4047 2.4405 0.0000 35550.1733 -52753.0826 311.4685 -88303.2559 -52561.7523 310.2679 -12232.5539 -174.0427 457257.8220 19.3977 21.7234 LDB: ============= START OF LOAD BALANCING ============== 52983.5 LDB: ============== END OF LOAD BALANCING =============== 52983.5 SMD 3567300 -11.4476 -3.95998 -30.1189 0 0 -61.1636 PRESSURE: 3567300 -10815.6 66.9893 346.842 66.9893 -11840.1 -17.6205 360.794 -25.5322 -13190.9 GPRESSURE: 3567300 1144.59 -9.59524 101.478 156.523 488.065 -223.141 244.877 -277.383 -1214.98 PRESSAVG: 3567300 1018.45 -29.9973 111.704 -29.9973 353.596 -19.4858 126.875 -26.7096 -1300.21 GPRESSAVG: 3567300 1012.58 -35.9224 119.686 -33.1976 357.063 -30.8606 122.662 -15.3214 -1298.46 ENERGY: 3567300 6333.6824 12254.0968 5032.7091 263.3019 -113403.8741 1466.4767 1.4915 0.0000 35253.3843 -52798.7316 308.8682 -88052.1158 -52613.9656 309.9990 -11948.8870 139.2266 456749.7273 23.9454 23.7300 LDB: ============= START OF LOAD BALANCING ============== 52985.8 LDB: TIME 52985.8 LOAD: AVG 1.51084 MAX 1.5443 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2285 LDB: TIME 52985.8 LOAD: AVG 1.51084 MAX 1.5443 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2285 LDB: ============== END OF LOAD BALANCING =============== 52985.8 SMD 3567400 -11.4501 -3.76738 -30.1385 0 0 -54.7259 PRESSURE: 3567400 -11761.6 -39.9816 727.58 -39.9816 -11915.5 0.374582 740.878 -9.71501 -13504.7 GPRESSURE: 3567400 626.412 -4.20815 498.811 -48.0533 582.765 -1.46997 449.524 -186.191 -1427.46 PRESSAVG: 3567400 1013.42 -18.6314 217.713 -18.6314 271.141 -121.756 231.601 -132.274 -1356.8 GPRESSAVG: 3567400 1014.47 -13.3354 211.711 -16.2271 270.7 -107.586 233.11 -155.848 -1359.13 ENERGY: 3567400 6403.6029 12139.1295 4958.5392 234.8117 -113275.7583 1292.8687 0.9906 0.0000 35440.7326 -52805.0831 310.5097 -88245.8157 -52624.2269 309.3749 -12393.9193 -72.7626 457430.6113 -24.0794 -24.6552 SMD 3567500 -11.3383 -3.73385 -30.4285 0 -0 45.6837 PRESSURE: 3567500 -11123.9 -406.873 451.877 -406.873 -12252.5 -174.5 467.766 -179.362 -13145.1 GPRESSURE: 3567500 911.702 -110.116 331.591 -273.825 191.215 -260.203 312.677 -307.328 -1170.59 PRESSAVG: 3567500 986.757 20.5353 211.829 20.5353 185.334 -36.3992 224.395 -43.3307 -1119.88 GPRESSAVG: 3567500 982.985 15.3587 216.954 38.4774 188.558 -43.8703 229.336 -32.8154 -1122.42 ENERGY: 3567500 6487.1024 12294.9040 4982.0047 267.6922 -113246.2850 1174.8194 1.4444 0.0000 35273.5743 -52764.7436 309.0451 -88038.3179 -52582.7579 309.8352 -12173.8036 -22.5567 457889.5318 17.4031 16.3739 SMD 3567600 -11.621 -3.83142 -30.1009 0 0 -68.4861 PRESSURE: 3567600 -10669.7 -589.859 472.777 -589.859 -11814.4 493.37 494.889 484.827 -13032.9 GPRESSURE: 3567600 1441.79 -330.564 103.968 -160.178 594.132 235.977 251.053 172.15 -998.56 PRESSAVG: 3567600 961.716 -128.756 273.781 -128.756 237.264 -65.6267 292.642 -74.0315 -1215.73 GPRESSAVG: 3567600 964.139 -136.215 264.522 -130.642 226.628 -67.5642 287.098 -69.6271 -1212.89 ENERGY: 3567600 6321.3578 12218.5596 5079.5384 223.6787 -113418.8213 1367.1394 2.4027 0.0000 35490.8623 -52715.2824 310.9489 -88206.1446 -52524.1439 310.1848 -11839.0189 345.7884 457455.3784 -5.5847 -7.3746 SMD 3567700 -11.9772 -4.19457 -30.1796 0 0 -41.4768 PRESSURE: 3567700 -10846.7 -394.587 404.58 -394.587 -11499 52.0785 415.105 33.8774 -13144.4 GPRESSURE: 3567700 1348.73 -262.502 144.284 -207.709 819.116 -95.9408 205.843 -248.646 -823.946 PRESSAVG: 3567700 888.166 -162.65 126.995 -162.65 284.314 -36.1762 145.387 -48.0719 -1216.88 GPRESSAVG: 3567700 889.729 -158.673 141.572 -164.964 285.494 -38.8167 144.831 -36.0762 -1217.11 ENERGY: 3567700 6400.4664 12287.6087 5091.5685 247.6107 -113696.8462 1629.3350 1.6470 0.0000 35270.5332 -52768.0768 309.0185 -88038.6100 -52584.8024 309.6292 -11829.9969 447.9679 456145.0856 -14.7987 -13.9637 SMD 3567800 -11.7411 -3.99057 -30.1012 0 0 -69.0456 PRESSURE: 3567800 -11205.5 -117.427 468.693 -117.427 -11863.9 -289.583 479.49 -297.118 -13299.4 GPRESSURE: 3567800 826.192 -13.8677 193.748 -124.76 547.897 -159.05 396.816 -240.046 -1054.96 PRESSAVG: 3567800 905.956 -50.9362 104.145 -50.9362 344.76 -3.80996 116.293 -15.8832 -1179.35 GPRESSAVG: 3567800 908.478 -56.1341 102.303 -52.0892 351.026 9.45278 127.201 -22.3966 -1185.91 ENERGY: 3567800 6259.1875 12215.2805 5064.2812 234.0047 -113328.8123 1246.7793 1.5984 0.0000 35526.8524 -52780.8282 311.2642 -88307.6807 -52591.0397 310.0027 -12122.9423 106.3779 457342.6279 23.7897 24.5300 SMD 3567900 -12.1889 -3.98644 -30.3212 0 -0 7.00652 PRESSURE: 3567900 -11309.2 -262.978 253.684 -262.978 -12085.9 80.7409 267.98 73.2041 -13490 GPRESSURE: 3567900 900.535 -123.355 23.3806 -170.054 378.419 187.012 157.633 154.355 -1309.7 PRESSAVG: 3567900 878.291 -94.9524 253.89 -94.9524 307.337 -46.8768 265.246 -53.7664 -1197.98 GPRESSAVG: 3567900 867.529 -88.9393 235.717 -94.7354 307.24 -47.9941 260.943 -67.409 -1193.67 ENERGY: 3567900 6391.4754 12256.7916 5036.4635 250.2573 -113399.8170 1221.5266 3.1204 0.0000 35337.5947 -52902.5876 309.6060 -88240.1823 -52724.1562 310.4184 -12295.0375 -10.2492 458407.4532 -4.1186 -6.2992 SMD 3568000 -11.6681 -3.96091 -29.8796 0 0 -146.728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3568000 -11250.1 -196.557 -57.2682 -196.557 -12203.5 -358.51 -44.9431 -382.293 -13129.5 GPRESSURE: 3568000 734.859 -246.026 -56.1571 11.4471 195.168 -303.944 -107.559 -197.519 -1326.06 PRESSAVG: 3568000 879.344 -58.6355 149.267 -58.6355 312.898 -173.753 163.506 -190.605 -1181.29 GPRESSAVG: 3568000 879.785 -57.5697 164.755 -60.7247 309.044 -179.033 149.319 -181.468 -1181.22 TIMING: 3568000 CPU: 52994.3, 0.0230064/step Wall: 52994.3, 0.0230064/step, 23.588 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3568000 6447.0291 12255.6608 5018.6339 262.6739 -113455.7123 1236.5292 2.7346 0.0000 35285.6619 -52946.7889 309.1510 -88232.4508 -52758.1243 309.5707 -12194.3554 -132.0108 457355.4164 3.6499 2.5375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3568000 WRITING COORDINATES TO DCD FILE AT STEP 3568000 WRITING COORDINATES TO RESTART FILE AT STEP 3568000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3568000 FINISHED WRITING RESTART VELOCITIES SMD 3568100 -11.8927 -4.1612 -30.5541 0 -0 87.2334 PRESSURE: 3568100 -11323.4 -207.805 112.57 -207.805 -12001.1 -70.5634 120.465 -90.3903 -13269.1 GPRESSURE: 3568100 699.674 -42.8753 92.5039 104.333 335.601 -24.9383 -33.2383 41.7424 -1283.1 PRESSAVG: 3568100 724.719 -74.8137 177.872 -74.8137 311.02 -94.927 188.046 -117.266 -1069.99 GPRESSAVG: 3568100 731.777 -73.2802 162.995 -72.0569 309.449 -93.9234 195.032 -117.362 -1076.39 ENERGY: 3568100 6397.2644 12259.2023 5092.3333 251.6387 -113385.5901 1151.1703 3.6403 0.0000 35254.5126 -52975.8282 308.8781 -88230.3408 -52793.2560 309.4159 -12197.8521 -82.6084 456895.0927 -11.4170 -11.7217 SMD 3568200 -11.7899 -4.33375 -30.3467 0 -0 14.8504 PRESSURE: 3568200 -11608.7 106.912 176.742 106.912 -12177.3 -338.963 185.733 -363.143 -13162.3 GPRESSURE: 3568200 528.896 360.104 123.189 371.534 271.411 -238.673 221.643 -126.685 -1205.47 PRESSAVG: 3568200 799.644 -12.2532 127.836 -12.2532 348.877 -83.3681 135.214 -106.741 -1152.1 GPRESSAVG: 3568200 801.508 -14.9902 131.533 -15.0422 348.692 -82.0543 133.523 -110.789 -1148.36 ENERGY: 3568200 6328.7680 12381.2341 5117.5454 245.1490 -113587.6999 1279.9619 3.0799 0.0000 35225.2224 -53006.7392 308.6215 -88231.9616 -52824.6545 309.7168 -12316.0886 -135.0557 456521.8806 -1.1937 0.6127 SMD 3568300 -11.1998 -3.93568 -30.1128 0 0 -66.763 PRESSURE: 3568300 -11992.5 22.8478 225.51 22.8478 -12006.3 -131.159 240.234 -147.057 -13280.9 GPRESSURE: 3568300 368.585 56.033 240.284 113.091 325.216 -118.596 181.731 1.69503 -1143.52 PRESSAVG: 3568300 689.84 -17.3602 168.711 -17.3602 376.219 -140.913 180.186 -160.084 -1037.56 GPRESSAVG: 3568300 686.982 -20.9992 173.337 -19.3563 374.873 -139.312 189.717 -156.491 -1029.91 ENERGY: 3568300 6385.8034 12205.2230 5083.2250 244.3777 -113230.8764 918.6388 1.8295 0.0000 35382.4142 -53009.3649 309.9987 -88391.7791 -52823.7729 309.2048 -12426.5739 -149.9072 457351.3944 9.4987 10.6491 SMD 3568400 -11.465 -3.37569 -30.3241 0 -0 6.29229 PRESSURE: 3568400 -11286.7 -144.265 344.042 -144.265 -11533.5 -22.0821 357.234 -32.1681 -12693 GPRESSURE: 3568400 989.053 -23.4712 277.356 -138.189 626.332 152.809 75.9841 115.529 -546.138 PRESSAVG: 3568400 671.918 -20.5834 224.67 -20.5834 390.351 -151.792 242.289 -161.841 -1032.98 GPRESSAVG: 3568400 675.403 -16.2009 231.079 -12.413 387.168 -150.582 231.094 -164.238 -1033.54 ENERGY: 3568400 6354.4504 12458.6871 5076.4951 245.9427 -113371.5036 1112.9275 2.2464 0.0000 35115.0759 -53005.6784 307.6565 -88120.7544 -52820.5324 309.7030 -11837.7276 356.4159 456421.6700 9.7617 9.6757 SMD 3568500 -12.1666 -4.09861 -30.1583 0 0 -51.6682 PRESSURE: 3568500 -11726.9 -212.664 346.294 -212.664 -11702.3 -166.608 353.418 -174.146 -12867.5 GPRESSURE: 3568500 668.322 -102.469 181.408 -68.7263 526.917 -189.118 193.447 -139.527 -577.107 PRESSAVG: 3568500 730.009 -67.187 146.39 -67.187 337.782 -8.1483 157.258 -12.969 -1100.8 GPRESSAVG: 3568500 732.088 -60.219 141.033 -74.0705 343.21 -4.50594 149.203 -21.5697 -1102.87 ENERGY: 3568500 6416.2084 12239.9042 5070.3143 242.6517 -113187.4144 988.4760 1.4429 0.0000 35149.5648 -53078.8522 307.9586 -88228.4169 -52899.3434 308.4481 -12098.8882 206.0441 457201.1888 -11.0047 -9.1922 SMD 3568600 -12.5051 -4.16203 -29.7273 0 0 -201.738 PRESSURE: 3568600 -11902.4 -110.571 199.38 -110.571 -12478.4 5.22188 207.644 -3.97523 -13793.8 GPRESSURE: 3568600 477.486 84.9114 278.4 -222.243 -255.49 -60.7733 146.394 131.722 -1662.45 PRESSAVG: 3568600 777.227 -82.4791 223.148 -82.4791 433.329 39.5999 231.421 31.5309 -1176.17 GPRESSAVG: 3568600 769.582 -77.9858 225.721 -81.8237 433.194 30.5776 242.23 40.6158 -1173.34 ENERGY: 3568600 6434.1759 12364.2297 5104.4876 244.7812 -113611.7364 1189.5759 1.7980 0.0000 35161.9758 -53110.7123 308.0674 -88272.6881 -52925.6028 309.4506 -12724.8552 -480.1528 456480.2541 11.4613 9.8107 SMD 3568700 -11.8719 -3.72584 -29.9465 0 0 -125.927 PRESSURE: 3568700 -11462.1 -135.975 82.541 -135.975 -11362.3 -147.102 89.373 -161.158 -12803 GPRESSURE: 3568700 851.247 84.862 123.843 81.7513 734.346 -8.96793 278.049 -15.8677 -804.959 PRESSAVG: 3568700 710.545 70.8175 92.5772 70.8175 455.902 -69.8788 100.88 -84.2925 -1176.39 GPRESSAVG: 3568700 712.245 56.5891 91.3112 68.726 450.64 -71.084 104.456 -77.1029 -1174.67 ENERGY: 3568700 6300.7288 12284.8840 5043.6233 246.2298 -113476.0170 1390.9979 1.2824 0.0000 35104.9635 -53103.3073 307.5679 -88208.2707 -52917.0664 309.2634 -11875.8235 260.2115 456519.0433 -3.3149 -3.9271 SMD 3568800 -11.6593 -4.02214 -30.9316 0 -0 215.938 PRESSURE: 3568800 -11726.7 32.3967 426.4 32.3967 -11862.8 181.576 433.942 178.755 -13962.1 GPRESSURE: 3568800 694.749 61.977 213.233 181.444 297.751 160.284 387.045 91.5138 -1933.17 PRESSAVG: 3568800 742.877 -1.06556 187.584 -1.06556 499.493 -2.55712 194.736 -13.9022 -1213.91 GPRESSAVG: 3568800 746.274 3.5256 180.464 -8.19903 510.933 8.54177 197.137 -22.4257 -1222.05 ENERGY: 3568800 6394.1990 12329.9645 5043.6493 252.8028 -113417.9771 1034.5142 1.5463 0.0000 35242.6186 -53118.6823 308.7739 -88361.3009 -52924.1946 308.7855 -12517.2406 -313.5581 456926.1891 9.4862 11.7176 SMD 3568900 -11.4949 -4.42301 -30.5427 0 -0 80.4803 PRESSURE: 3568900 -11637.2 228.901 341.213 228.901 -11636.3 -85.943 355.569 -95.918 -13295.6 GPRESSURE: 3568900 624.203 196.995 268.907 183.435 533.777 -30.7317 348.971 29.6297 -1062.8 PRESSAVG: 3568900 722.513 -99.2914 128.455 -99.2914 497.735 65.8063 139.533 58.2286 -1295.19 GPRESSAVG: 3568900 718.33 -91.1085 135.723 -90.6103 489.157 67.0751 129.618 50.6452 -1290.57 ENERGY: 3568900 6336.8239 12133.7550 5070.0380 277.9116 -113487.0710 1390.4899 2.0176 0.0000 35107.8670 -53168.1680 307.5933 -88276.0350 -52983.6503 308.6094 -12189.7104 31.7269 455849.8792 -24.9799 -27.6925 SMD 3569000 -11.7658 -4.27847 -30.0109 0 0 -104.612 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3569000 -11240.3 33.0391 572.374 33.0391 -11605.2 -31.3707 584.889 -45.0552 -13283.1 GPRESSURE: 3569000 920.379 52.6612 206.943 52.1712 541.979 30.0338 265.442 -10.8106 -1039.4 PRESSAVG: 3569000 813.428 -56.4118 207.408 -56.4118 388.897 -23.6108 219.536 -34.6554 -1158.64 GPRESSAVG: 3569000 811.301 -58.4901 214.047 -53.7018 396.3 -38.2093 221.339 -30.9047 -1154.43 TIMING: 3569000 CPU: 53017.2, 0.0229197/step Wall: 53017.2, 0.0229197/step, 23.4927 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3569000 6366.2763 12341.3605 5077.8237 253.1141 -113860.9873 1379.6170 1.8433 0.0000 35256.4898 -53184.4626 308.8954 -88440.9524 -53001.6818 308.9363 -12042.8551 140.9865 455637.5770 14.5631 17.7249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3569000 WRITING COORDINATES TO DCD FILE AT STEP 3569000 WRITING COORDINATES TO RESTART FILE AT STEP 3569000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3569000 FINISHED WRITING RESTART VELOCITIES SMD 3569100 -11.8544 -4.33153 -30.379 0 -0 22.913 PRESSURE: 3569100 -11486.2 -185.25 -31.9848 -185.25 -12539.1 -114.335 -20.0282 -126 -14011.3 GPRESSURE: 3569100 703.839 136.518 -66.3168 -29.2135 -124.651 61.9406 17.1449 -39.1761 -1795.54 PRESSAVG: 3569100 857.124 -33.3495 206.691 -33.3495 395.987 24.881 220.486 10.4309 -1267.07 GPRESSAVG: 3569100 859.147 -36.2142 193.042 -29.0404 395.452 29.3354 228.889 10.0326 -1264.91 ENERGY: 3569100 6323.7351 12266.3624 5078.6289 256.8632 -113766.2736 1309.4924 1.4701 0.0000 35292.3862 -53237.3355 309.2099 -88529.7216 -53046.1987 308.8777 -12678.8472 -405.4498 456167.5252 -4.6518 -3.4381 SMD 3569200 -12.0859 -4.44254 -30.5558 0 -0 83.9945 PRESSURE: 3569200 -11786.8 -333.838 104.181 -333.838 -12448.6 -558.013 113.677 -569.089 -13182.5 GPRESSURE: 3569200 579.791 -30.0006 272.751 -6.93794 173.642 -488.736 29.753 -555.674 -1031.85 PRESSAVG: 3569200 862.909 -36.7121 235.569 -36.7121 393.958 -51.4375 244.562 -62.0973 -1135.43 GPRESSAVG: 3569200 862.484 -42.8907 250.062 -35.9183 401.549 -54.2534 231.354 -51.2849 -1145.82 ENERGY: 3569200 6461.7442 12297.3573 5095.4851 234.9683 -113322.9800 1072.5344 1.6482 0.0000 34902.2236 -53257.0189 305.7916 -88159.2425 -53072.6538 308.1320 -12472.6193 -92.8041 455919.4853 40.4779 39.4030 SMD 3569300 -12.0652 -4.52355 -30.1704 0 0 -50.226 PRESSURE: 3569300 -11816.3 -160.359 139.378 -160.359 -12668.2 71.9108 162.801 56.258 -13368.6 GPRESSURE: 3569300 594.249 -1.99157 231.276 1.13518 -158.776 -103.963 325.525 189.462 -1066.69 PRESSAVG: 3569300 833.651 -77.6621 311.082 -77.6621 331.872 -17.6644 328.888 -32.924 -1170.05 GPRESSAVG: 3569300 832.655 -68.553 309.365 -88.5422 327.803 -12.885 334.662 -39.0371 -1161.97 ENERGY: 3569300 6420.9975 12360.2348 5063.4147 261.7921 -113576.0160 1246.9023 2.9801 0.0000 35009.3295 -53210.3650 306.7300 -88219.6945 -53025.6054 308.2119 -12617.7073 -210.4062 456286.1687 -1.5084 -0.5024 SMD 3569400 -11.6535 -4.5834 -30.6964 0 -0 132.166 PRESSURE: 3569400 -11295.6 -188.222 -251.004 -188.222 -11821.6 35.473 -230.062 14.9695 -13077.4 GPRESSURE: 3569400 1245.92 -21.5539 -34.5683 -329.944 602.643 -3.09409 -1.26897 67.5636 -787.138 PRESSAVG: 3569400 863.484 -5.84113 172.388 -5.84113 404.292 -47.7186 194.452 -65.5814 -1229.33 GPRESSAVG: 3569400 860.383 -9.2137 174.491 -3.22391 394.967 -49.3979 200.065 -65.6847 -1226.94 ENERGY: 3569400 6320.2300 12319.8684 5128.9020 272.5101 -114084.9045 1587.0849 3.1935 0.0000 35193.5911 -53259.5244 308.3444 -88453.1156 -53080.0572 308.8319 -12064.8469 353.8092 455062.8354 12.8161 9.4714 SMD 3569500 -11.5658 -4.35169 -30.4708 0 -0 53.4211 PRESSURE: 3569500 -10805.8 -39.9257 -55.5738 -39.9257 -12308.5 -414.938 -37.576 -426.455 -12601.3 GPRESSURE: 3569500 1364.35 -100.362 -70.2178 -138.67 466.722 -240.078 47.8189 -250.157 -478.316 PRESSAVG: 3569500 747.026 -77.6888 129.16 -77.6888 365.373 -40.2912 149.641 -53.5294 -1149.5 GPRESSAVG: 3569500 750.688 -73.3547 120.184 -82.8058 369.821 -47.6844 150.478 -55.1343 -1164.39 ENERGY: 3569500 6358.8961 12337.8298 5126.7286 258.9984 -113947.4314 1424.0320 2.5749 0.0000 35205.5270 -53232.8447 308.4489 -88438.3717 -53044.9160 308.5572 -11905.1977 450.9197 455282.5011 -12.3669 -14.6284 SMD 3569600 -11.4956 -4.65147 -30.7384 0 -0 146.047 PRESSURE: 3569600 -11216.3 26.2471 167.256 26.2471 -12191.4 147.414 190.131 135.238 -13374.5 GPRESSURE: 3569600 832.443 11.9252 128.039 122.475 252.798 178.577 145.523 81.0609 -1058.92 PRESSAVG: 3569600 1035.04 -13.1833 167.122 -13.1833 260.952 -98.9027 187.553 -112.028 -1275.25 GPRESSAVG: 3569600 1035.51 -25.1127 168.573 -15.2514 262.468 -97.8678 173.532 -109.92 -1271.48 ENERGY: 3569600 6451.2870 12397.5497 5147.0433 251.8205 -113893.2113 1469.0831 3.6006 0.0000 35009.1531 -53163.6740 306.7284 -88172.8271 -52978.8635 308.8730 -12260.7365 8.7731 455223.8191 6.9159 8.8329 SMD 3569700 -11.6534 -4.69399 -30.5888 0 -0 93.7263 PRESSURE: 3569700 -10940.5 84.2699 109.593 84.2699 -11497.4 189.228 136.941 179.287 -13110.1 GPRESSURE: 3569700 1224.17 108.666 -37.1403 8.77435 659.178 60.3423 204.458 175.187 -1085.1 PRESSAVG: 3569700 919.328 39.5215 141.949 39.5215 325.589 -116.433 168.091 -129.95 -1248.33 GPRESSAVG: 3569700 923.92 42.6354 135.136 46.5079 318.651 -104.995 171.606 -142.175 -1246.8 ENERGY: 3569700 6343.0334 12237.8984 5094.0556 245.9714 -113902.1925 1422.5760 4.1427 0.0000 35380.6348 -53173.8802 309.9831 -88554.5149 -52984.6985 308.5888 -11849.3412 266.0856 455240.6716 -1.1361 -1.4092 SMD 3569800 -11.7275 -4.44058 -30.2795 0 0 -14.071 PRESSURE: 3569800 -10680.2 486.356 465.112 486.356 -11651.2 13.806 489.882 10.1819 -13330.2 GPRESSURE: 3569800 1056.9 249.909 165.472 333.573 260.539 -71.9542 153.156 -6.08053 -1364.22 PRESSAVG: 3569800 950.768 -14.6624 137.422 -14.6624 203.974 -59.4705 163.907 -63.6295 -1282 GPRESSAVG: 3569800 946.306 -4.28509 146.659 -8.36374 202.986 -65.955 177.551 -58.9764 -1277.11 ENERGY: 3569800 6337.0875 12255.3135 5134.7329 256.3603 -113928.3151 1507.5418 2.9951 0.0000 35199.0315 -53235.2526 308.3920 -88434.2841 -53055.0181 309.2913 -11887.1767 -15.5946 456040.7932 -42.4190 -42.6064 SMD 3569900 -11.645 -4.57191 -30.668 0 -0 120.529 PRESSURE: 3569900 -11005.5 -177.556 331.34 -177.556 -11118.2 -341.274 349.337 -350.098 -13261.7 GPRESSURE: 3569900 1169.3 -210.295 199.073 -308.747 802.865 -227.696 185.989 -346 -997.336 PRESSAVG: 3569900 1008.89 2.77371 144.35 2.77371 317.62 -36.1056 163.785 -36.9532 -1295.09 GPRESSAVG: 3569900 1016.64 -5.89175 143.226 -3.99377 322.749 -33.0475 165.285 -34.3098 -1291.82 ENERGY: 3569900 6379.5432 12318.4571 5072.5002 252.2043 -114129.8394 1825.7914 1.8619 0.0000 35111.9122 -53167.5691 307.6287 -88279.4813 -52979.5199 309.1064 -11795.1068 324.9440 455949.5273 10.4727 15.8563 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3570000 -11.6961 -4.57514 -30.4205 0 -0 34.215 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3570000 -12145.5 -181.727 325.091 -181.727 -12035.1 142.976 336.664 126.689 -14059.4 GPRESSURE: 3570000 525.591 -322.578 258.532 -103.765 304.76 108.753 199.282 43.8065 -1696.55 PRESSAVG: 3570000 889.198 -32.0237 133.27 -32.0237 401.851 26.2287 148.331 10.5063 -1211.36 GPRESSAVG: 3570000 885.761 -29.8245 133.464 -35.0849 414.153 29.6098 140.27 12.4191 -1220.16 TIMING: 3570000 CPU: 53040.3, 0.0230615/step Wall: 53040.3, 0.0230615/step, 23.6316 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570000 6354.0010 12359.7223 5014.1135 254.9800 -113662.9278 1256.8343 1.2489 0.0000 35268.3058 -53153.7219 308.9990 -88422.0277 -52964.6730 309.4921 -12746.6789 -288.7317 456946.6523 26.5629 26.5847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3570000 WRITING COORDINATES TO DCD FILE AT STEP 3570000 WRITING COORDINATES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART VELOCITIES SMD 3570100 -11.9505 -4.19599 -30.1296 0 0 -67.1809 PRESSURE: 3570100 -11753.8 10.0987 231.264 10.0987 -11588.7 45.7944 237.809 27.751 -12656 GPRESSURE: 3570100 1030.53 -169.759 166.999 -129.969 954.308 85.4298 119.841 -90.1727 -528.711 PRESSAVG: 3570100 719.715 11.6856 130.956 11.6856 406.111 -62.4204 141.406 -83.8333 -1214.63 GPRESSAVG: 3570100 726.846 7.63891 137.607 14.4384 395.013 -64.7128 139.673 -82.9837 -1214.98 ENERGY: 3570100 6396.3326 12312.4605 5060.8601 257.9704 -114097.2381 1675.8502 1.2977 0.0000 35218.6551 -53173.8115 308.5640 -88392.4666 -52985.6235 309.0291 -11999.5173 485.3746 455236.6769 -29.6000 -31.0397 SMD 3570200 -12.1235 -4.60423 -30.4052 0 -0 28.2045 PRESSURE: 3570200 -11116.5 293.299 49.1154 293.299 -12071.6 105.374 59.8923 79.1703 -13557.2 GPRESSURE: 3570200 1422.72 162.552 -153.062 -42.497 584.475 -79.7265 -42.1947 -186.812 -903.507 PRESSAVG: 3570200 845.784 67.9829 123.003 67.9829 453.124 -83.0683 131.918 -107.248 -1287.86 GPRESSAVG: 3570200 833.546 72.8677 113.397 69.3662 445.702 -91.382 130.227 -109.26 -1276.61 ENERGY: 3570200 6460.8999 12240.5750 5006.4588 253.0970 -114139.9861 1539.0677 1.9252 0.0000 35494.1317 -53143.8308 310.9775 -88637.9625 -52962.5877 309.4203 -12248.4463 367.8963 455562.3015 3.6832 0.8795 SMD 3570300 -11.7524 -4.32698 -30.2421 0 0 -28.8144 PRESSURE: 3570300 -10764.1 53.9639 252.967 53.9639 -12631.9 186.364 268.632 164.808 -13231.9 GPRESSURE: 3570300 1319.25 22.3164 302.176 42.3878 287.923 175.695 204.328 -137.39 -1083.19 PRESSAVG: 3570300 808.747 -7.4053 73.5195 -7.4053 355.838 -39.5197 88.8991 -59.8803 -1158.94 GPRESSAVG: 3570300 806.999 -13.1217 76.8819 3.73154 356.955 -31.1446 100.301 -57.6704 -1159.49 ENERGY: 3570300 6353.5084 12124.7636 5016.5796 236.4443 -113619.9971 1423.6245 3.4063 0.0000 35235.7735 -53225.8970 308.7139 -88461.6705 -53043.3486 309.5269 -12209.2716 174.6600 456049.3776 1.8826 1.4894 SMD 3570400 -11.2123 -4.69233 -30.6844 0 -0 124.515 PRESSURE: 3570400 -10418 24.0361 -72.0326 24.0361 -10951.7 221.948 -59.2787 217.46 -12478.3 GPRESSURE: 3570400 1617.32 -38.9382 83.1806 -57.5058 1113.54 169.246 43.3587 115.916 -527.609 PRESSAVG: 3570400 784.596 -24.4917 113.879 -24.4917 459.933 -22.0728 129.25 -37.7085 -1225.6 GPRESSAVG: 3570400 784.298 -20.6841 106.479 -28.6274 463.645 -14.661 119.923 -42.7157 -1233.83 ENERGY: 3570400 6298.7753 12312.2562 4996.6680 255.6037 -114019.5822 1645.6989 1.9738 0.0000 35326.1400 -53182.4663 309.5057 -88508.6063 -52990.0898 308.6092 -11282.6535 734.4158 454455.4232 6.3099 4.7029 SMD 3570500 -11.2678 -4.07565 -31.2203 0 -0 310.344 PRESSURE: 3570500 -11593.9 -468.179 -179.165 -468.179 -12134.9 202.733 -166.901 195.74 -13418.9 GPRESSURE: 3570500 500.811 -61.1572 3.0196 -118.355 -71.0158 103.306 124.471 127.161 -1608.74 PRESSAVG: 3570500 927.886 33.1767 152.161 33.1767 426.566 45.1608 165.072 37.7798 -1296.1 GPRESSAVG: 3570500 940.115 37.9602 160.757 27.2962 421.889 31.1914 174.344 40.942 -1298.25 ENERGY: 3570500 6441.0932 12196.4487 5040.7426 246.7734 -113445.2295 982.7684 2.1420 0.0000 35209.0077 -53326.2536 308.4794 -88535.2613 -53136.3006 308.6853 -12382.5335 -392.9811 455662.4316 19.4515 21.2508 SMD 3570600 -11.4755 -3.74709 -30.5162 0 -0 65.3748 PRESSURE: 3570600 -10648 22.797 183.06 22.797 -12000 -64.8985 198.26 -73.9844 -13364 GPRESSURE: 3570600 940.375 -260.14 138.848 77.3583 189.669 -163.223 84.4738 -210.808 -1322.71 PRESSAVG: 3570600 917.279 70.6226 71.5944 70.6226 400.114 0.288693 84.6828 -7.07781 -1226.49 GPRESSAVG: 3570600 908.636 59.036 63.3868 69.2363 406.673 7.33393 80.0618 -6.20237 -1223.65 ENERGY: 3570600 6525.5612 12219.7926 5037.3804 246.8397 -113666.2920 1171.0609 2.3663 0.0000 35190.4611 -53272.8298 308.3169 -88463.2909 -53093.2162 308.5601 -12004.0111 -64.2218 455743.7231 30.3003 30.5544 SMD 3570700 -12.2026 -3.82936 -30.2588 0 0 -24.3802 PRESSURE: 3570700 -10693.1 -160.407 128.346 -160.407 -11337.6 -247.101 140.555 -256.314 -13172.2 GPRESSURE: 3570700 1306.38 -272.032 105.421 -193.785 642.295 -235.306 -40.6614 -94.7598 -966.707 PRESSAVG: 3570700 906.105 -58.099 84.5905 -58.099 330.711 -100.93 99.8507 -106.788 -1257.05 GPRESSAVG: 3570700 910.46 -58.8731 98.6602 -53.8927 334.143 -90.6342 95.6401 -115.502 -1263.16 ENERGY: 3570700 6264.9883 12212.5300 4971.2055 256.7724 -113536.8173 1319.0270 2.0344 0.0000 35278.1970 -53232.0626 309.0856 -88510.2597 -53039.8903 308.0844 -11734.2704 327.3213 455970.2736 -6.7441 -6.1873 SMD 3570800 -12.0257 -4.33957 -30.1841 0 0 -50.6721 PRESSURE: 3570800 -11505.5 -281.775 54.4557 -281.775 -11629.4 -362.273 62.6725 -375.435 -13814.4 GPRESSURE: 3570800 737.583 -231.761 -52.9068 -76.3156 655.503 52.5503 26.7372 -81.4886 -1322.88 PRESSAVG: 3570800 882.268 -61.9226 65.5539 -61.9226 489.059 -48.9515 76.3433 -60.9181 -1366 GPRESSAVG: 3570800 887.956 -64.1138 63.0214 -56.0452 492.383 -53.7805 80.7649 -60.3959 -1356.08 ENERGY: 3570800 6319.9276 12324.6582 5018.5990 236.1122 -113856.6703 1467.7369 3.0834 0.0000 35189.8394 -53296.7134 308.3115 -88486.5528 -53112.2984 308.9044 -12316.4262 23.4028 454893.5096 1.7767 8.0880 SMD 3570900 -11.9522 -4.24517 -30.4996 0 -0 58.5827 PRESSURE: 3570900 -11629.5 -9.92677 193.334 -9.92677 -11951.7 -7.52755 208.264 -20.393 -13266.8 GPRESSURE: 3570900 958.993 -185.386 203.39 -30.4791 562.688 7.04243 188.702 -26.6011 -1028.18 PRESSAVG: 3570900 1012.74 -69.1246 19.2402 -69.1246 364.38 -14.8239 31.1529 -26.7559 -1387.52 GPRESSAVG: 3570900 1011.85 -54.5827 20.7345 -70.459 363.273 -12.3612 28.9567 -16.7075 -1385.24 ENERGY: 3570900 6352.7234 12123.4417 5036.1644 253.4809 -113789.8431 1343.9159 2.7919 0.0000 35384.9925 -53292.3324 310.0213 -88677.3249 -53099.5470 308.5376 -12282.6427 164.5007 455625.7857 -3.4662 -3.3725 SMD 3571000 -12.2459 -4.14941 -30.3237 0 0 -2.88905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3571000 -11256.4 151.211 -51.0906 151.211 -12358 21.6856 -34.394 17.0618 -13814.2 GPRESSURE: 3571000 673.937 -60.0793 -154.177 56.6563 -108.01 -13.4077 3.55779 -186.775 -1381.09 PRESSAVG: 3571000 901.579 58.7029 4.04545 58.7029 394.262 -84.2282 19.1917 -90.5269 -1316.26 GPRESSAVG: 3571000 896.788 41.0277 4.04493 48.4601 388.114 -91.6627 18.6407 -100.087 -1331.69 TIMING: 3571000 CPU: 53063.3, 0.0230413/step Wall: 53063.3, 0.0230413/step, 23.6045 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3571000 6450.9806 12368.5084 5040.8021 250.2378 -113702.7395 1328.8391 1.9329 0.0000 35015.2097 -53246.2290 306.7815 -88261.4387 -53060.5547 308.5892 -12476.1634 -271.7224 456468.8122 -6.8059 -15.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3571000 WRITING COORDINATES TO DCD FILE AT STEP 3571000 WRITING COORDINATES TO RESTART FILE AT STEP 3571000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3571000 FINISHED WRITING RESTART VELOCITIES SMD 3571100 -11.7491 -3.92262 -30.0433 0 0 -100.642 PRESSURE: 3571100 -11390.5 -139.468 91.7072 -139.468 -11954.5 -232.03 105.928 -233.938 -13725.9 GPRESSURE: 3571100 759.672 -154.373 15.6997 45.1021 470.581 -288.207 119.319 -219.818 -1357.15 PRESSAVG: 3571100 960.259 -34.3393 28.9854 -34.3393 431.607 -150.648 42.8371 -155.092 -1262.05 GPRESSAVG: 3571100 954.483 -23.2272 17.1161 -27.7876 431.408 -148.646 41.1487 -154.922 -1263.22 ENERGY: 3571100 6305.6778 12159.8474 5120.9131 266.2523 -113587.0411 1213.0517 1.4058 0.0000 35225.2961 -53294.5969 308.6221 -88519.8930 -53107.8845 308.5812 -12356.9529 -42.3002 456883.9113 43.2723 40.8918 SMD 3571200 -11.5181 -4.56136 -30.6639 0 -0 114.599 PRESSURE: 3571200 -10598 18.2747 167.065 18.2747 -11289.1 40.0469 181.208 43.5828 -13226.5 GPRESSURE: 3571200 1266.72 -20.2427 257.233 112.515 604.971 97.9398 93.2092 -56.48 -1305.61 PRESSAVG: 3571200 996.02 -45.0221 -36.0499 -45.0221 329.88 -19.847 -23.0732 -18.8577 -1372.06 GPRESSAVG: 3571200 994.485 -42.647 -38.5011 -51.2491 334.594 -16.015 -21.2781 -7.39287 -1369.52 ENERGY: 3571200 6433.7739 12183.5538 5072.0363 269.3849 -113871.1355 1570.0733 1.0873 0.0000 35155.1866 -53186.0394 308.0079 -88341.2260 -53004.0454 308.4150 -11704.5484 188.6916 456440.4161 -15.3885 -13.4799 LDB: ============= START OF LOAD BALANCING ============== 53075.6 LDB: ============== END OF LOAD BALANCING =============== 53075.6 SMD 3571300 -11.5729 -4.46236 -30.4425 0 -0 37.3332 PRESSURE: 3571300 -10946.9 -225.693 -153.707 -225.693 -11774.8 0.0296563 -140.908 -5.31551 -13549 GPRESSURE: 3571300 1123.02 -115.111 -120.457 -287.34 486.755 7.23618 -60.0931 -293.633 -1523.73 PRESSAVG: 3571300 909.373 -113.459 45.4302 -113.459 395.619 -149.912 55.8117 -150.353 -1310.65 GPRESSAVG: 3571300 913.773 -115.639 49.1314 -106.867 389.984 -155.365 62.5403 -155.849 -1312.64 ENERGY: 3571300 6373.8414 12154.8393 5063.8008 260.3633 -113645.3617 1320.7423 1.4278 0.0000 35386.8581 -53083.4888 310.0376 -88470.3469 -52901.7090 309.3194 -12090.2017 28.6789 456148.8822 -1.8860 -2.9602 LDB: ============= START OF LOAD BALANCING ============== 53077.9 LDB: TIME 53077.9 LOAD: AVG 1.50865 MAX 1.54416 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22542 LDB: TIME 53077.9 LOAD: AVG 1.50865 MAX 1.54416 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22542 LDB: ============== END OF LOAD BALANCING =============== 53077.9 SMD 3571400 -11.6021 -3.62762 -30.3115 0 0 -8.51544 PRESSURE: 3571400 -10826.4 92.0186 166.667 92.0186 -11405.3 223.143 185.286 210.116 -13841.2 GPRESSURE: 3571400 850.246 313.421 127.324 38.5856 533.193 282.035 46.829 298.813 -1552.99 PRESSAVG: 3571400 832.906 -59.4985 22.8268 -59.4985 478.024 -74.2651 40.2183 -86.336 -1254.97 GPRESSAVG: 3571400 835.276 -58.1021 26.8363 -57.8074 476.967 -63.1974 37.125 -95.6518 -1246.54 ENERGY: 3571400 6437.0936 12165.5620 5042.7312 247.1990 -113619.7605 1410.8373 2.5142 0.0000 35309.6200 -53004.2032 309.3609 -88313.8232 -52817.0473 309.9336 -12024.2886 -56.5164 456592.2211 18.6537 21.9014 SMD 3571500 -11.3585 -4.08909 -30.5666 0 -0 79.7568 PRESSURE: 3571500 -11012.9 -20.4459 8.66627 -20.4459 -11752.4 -325.56 23.2373 -337.618 -12983 GPRESSURE: 3571500 723.134 41.5053 33.8519 25.1764 380.027 8.67252 -3.48219 -52.1727 -994.832 PRESSAVG: 3571500 925.674 9.69439 90.0371 9.69439 411.802 -26.4355 106.155 -38.9271 -1385.2 GPRESSAVG: 3571500 926.911 6.79995 83.3143 3.2999 417.729 -29.7944 104.329 -39.3725 -1378.57 ENERGY: 3571500 6417.6349 12209.4668 4996.9226 249.9189 -113391.4956 1163.2797 2.5008 0.0000 35295.8140 -53055.9578 309.2400 -88351.7718 -52866.1101 310.3073 -11916.0824 36.1096 455705.6359 -15.9084 -11.3087 SMD 3571600 -11.943 -4.44006 -30.6931 0 -0 123.36 PRESSURE: 3571600 -11534.3 -257.004 -115.204 -257.004 -12102.9 -217.382 -100.747 -229.662 -13455.4 GPRESSURE: 3571600 621.998 -91.1126 171.722 -76.1471 301.847 -78.3757 161.469 -115.318 -1245.02 PRESSAVG: 3571600 848.498 33.3676 85.6159 33.3676 407.341 -188.054 99.6313 -197.528 -1202.93 GPRESSAVG: 3571600 854.635 40.4688 91.1128 32.0855 408.84 -193.4 99.4745 -191.382 -1208.85 ENERGY: 3571600 6451.9092 12229.6117 5010.1518 252.5067 -113113.4243 992.2409 1.4745 0.0000 35177.8599 -52997.6697 308.2065 -88175.5296 -52816.7683 309.4082 -12364.1792 -107.0580 456932.3003 17.6378 18.2076 SMD 3571700 -12.2472 -4.60993 -29.8703 0 0 -162.835 PRESSURE: 3571700 -11006.1 -147.77 58.3194 -147.77 -11592.6 -311.187 66.8777 -335.242 -13455.8 GPRESSURE: 3571700 1260.18 127.317 145.966 51.6257 975.945 -302.576 -17.661 -189.907 -1019.83 PRESSAVG: 3571700 806.21 -48.2795 120.808 -48.2795 378.309 -42.3921 134.741 -63.0946 -1252.78 GPRESSAVG: 3571700 794.624 -51.9573 126.367 -35.8154 381.87 -43.0722 133.475 -56.7422 -1246.76 ENERGY: 3571700 6353.8582 12326.7290 5008.3116 260.1646 -113803.8096 1458.1129 1.6593 0.0000 35343.2590 -53051.7149 309.6557 -88394.9739 -52871.2685 309.1727 -12018.1840 405.4330 455455.9375 -22.7524 -23.4222 SMD 3571800 -11.8617 -4.71602 -29.9355 0 0 -140.532 PRESSURE: 3571800 -11414.9 -364.524 26.5069 -364.524 -11590.2 -112.6 34.9166 -133.14 -14078.2 GPRESSURE: 3571800 753.113 -69.6921 61.0185 -189.467 261.542 -215.666 119.867 -73.8925 -1804.69 PRESSAVG: 3571800 1018.8 40.5375 149.729 40.5375 409.288 -183.318 158.196 -204.529 -1354.06 GPRESSAVG: 3571800 1016.87 35.4323 143.304 28.781 393.237 -182.416 150.292 -207.169 -1356.7 ENERGY: 3571800 6348.1759 12297.9726 4973.8842 250.7588 -113354.4585 1044.0036 1.3983 0.0000 35439.4512 -52998.8138 310.4984 -88438.2650 -52809.1167 310.1722 -12361.1336 -263.3464 456222.9489 24.6738 17.8024 SMD 3571900 -12.0733 -4.09254 -30.3301 0 0 -3.78259 PRESSURE: 3571900 -11576.2 191.531 103.728 191.531 -11853.6 -465.911 112.282 -475.252 -13991.8 GPRESSURE: 3571900 755.139 275.042 248.106 181.58 276.163 -206.771 247.946 -175.417 -1384.23 PRESSAVG: 3571900 934.307 43.6316 78.3508 43.6316 347.123 -70.7473 87.3338 -83.1424 -1244.77 GPRESSAVG: 3571900 936.366 44.8142 76.9662 51.7947 357.078 -68.5107 86.3679 -88.5189 -1250.27 ENERGY: 3571900 6318.1651 12173.0996 5015.3853 237.5930 -113458.8143 1252.8682 0.8557 0.0000 35400.8070 -53060.0404 310.1599 -88460.8474 -52876.8588 309.8774 -12473.8379 -117.6417 455582.9665 12.2183 14.3915 SMD 3572000 -11.089 -3.77117 -29.9938 0 0 -120.958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3572000 -10856.8 -8.80823 209.616 -8.80823 -12096.3 -666.732 215.476 -677.131 -13809.5 GPRESSURE: 3572000 973.665 25.2408 9.5677 -145.853 309.216 -328.143 419.421 -332.816 -1353.88 PRESSAVG: 3572000 989.382 -22.3886 69.8076 -22.3886 349.814 -72.5147 76.962 -82.0771 -1335.98 GPRESSAVG: 3572000 993.956 -27.4688 74.0706 -27.9582 353.794 -72.979 87.325 -77.3324 -1331.35 TIMING: 3572000 CPU: 53086.3, 0.0230063/step Wall: 53086.3, 0.0230063/step, 23.5623 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3572000 6372.4814 12384.5726 4989.3916 265.8290 -113588.6417 1177.6868 1.0113 0.0000 35309.0454 -53088.6236 309.3559 -88397.6690 -52899.3141 309.3521 -12254.2347 -23.6662 456329.3367 1.0721 5.4677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3572000 WRITING COORDINATES TO DCD FILE AT STEP 3572000 WRITING COORDINATES TO RESTART FILE AT STEP 3572000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3572000 FINISHED WRITING RESTART VELOCITIES SMD 3572100 -11.206 -3.90586 -30.6439 0 -0 104.527 PRESSURE: 3572100 -11545.1 -8.18484 335.954 -8.18484 -11732.6 -156.214 345.727 -162.837 -13823.8 GPRESSURE: 3572100 739.306 1.50699 189.342 64.3978 265.744 34.9187 237.552 13.1731 -1525.06 PRESSAVG: 3572100 919.988 -61.2362 112.936 -61.2362 424.472 -7.18327 123.388 -19.5306 -1361.91 GPRESSAVG: 3572100 917.838 -58.4331 117.699 -56.7611 425.881 -11.035 122.894 -16.6412 -1371.4 ENERGY: 3572100 6396.8908 12299.1212 5066.8210 266.2895 -113279.0992 1120.0920 0.6982 0.0000 35089.0208 -53040.1656 307.4282 -88129.1864 -52855.7141 309.0219 -12367.1760 -173.3361 456691.1201 -5.8182 -9.2268 SMD 3572200 -11.7632 -4.52281 -30.0633 0 0 -97.5075 PRESSURE: 3572200 -11642.9 59.2149 373.283 59.2149 -11407.9 -146.843 393.493 -153.001 -13347.3 GPRESSURE: 3572200 995.206 73.456 182.122 69.595 764.634 -8.14237 504.375 -155.08 -1022.71 PRESSAVG: 3572200 791.998 -9.58265 35.1834 -9.58265 516.483 95.3867 50.3668 91.9109 -1363.79 GPRESSAVG: 3572200 796.026 -2.3717 30.1376 -19.2167 502.88 95.2182 51.4291 80.861 -1363.67 ENERGY: 3572200 6401.2634 12271.8731 5085.3423 247.0217 -113650.9285 1316.3561 2.0517 0.0000 35281.8084 -53045.2119 309.1173 -88327.0203 -52856.2867 309.2630 -12132.6856 245.7109 456078.2603 -18.4346 -21.5871 SMD 3572300 -12.2112 -4.50146 -29.9238 0 0 -146.324 PRESSURE: 3572300 -11502.6 -180.472 257.47 -180.472 -11596.6 35.8138 277.8 32.4188 -13362.1 GPRESSURE: 3572300 744.495 -90.76 105.864 140.938 379.468 115.812 312.925 26.0389 -1454.25 PRESSAVG: 3572300 756.798 -58.8743 119.344 -58.8743 529.45 25.0813 137.019 19.6276 -1282.97 GPRESSAVG: 3572300 756.733 -65.6221 117.795 -45.7264 528.856 23.4631 135.914 24.5658 -1276.05 ENERGY: 3572300 6333.4801 12274.9981 5076.4971 243.1822 -113158.4847 977.7617 2.3431 0.0000 35224.2323 -53025.9901 308.6128 -88250.2224 -52840.8487 310.0434 -12153.7604 -110.0960 456335.2992 1.0924 3.1785 SMD 3572400 -12.0264 -3.92609 -29.9057 0 0 -152.954 PRESSURE: 3572400 -11417.6 51.2049 -134.189 51.2049 -11496.6 333.67 -111.552 321.202 -13597.6 GPRESSURE: 3572400 830.069 -88.2003 -163.372 -23.964 437.32 124.968 32.8683 27.398 -1668.76 PRESSAVG: 3572400 763.507 147.433 68.4128 147.433 509.275 71.6628 89.0218 64.4207 -1232.22 GPRESSAVG: 3572400 766.147 143.605 70.4676 138.238 508.776 69.5439 89.8224 68.5697 -1234.66 ENERGY: 3572400 6476.4720 12192.2222 5080.1855 232.8121 -113350.7410 963.3436 3.4346 0.0000 35347.5431 -53054.7278 309.6932 -88402.2709 -52864.4093 309.5716 -12170.6080 -133.7908 456273.9096 13.5220 13.4200 SMD 3572500 -11.8299 -4.5732 -29.9122 0 0 -151.056 PRESSURE: 3572500 -11496.7 353.264 329.206 353.264 -11407.4 -72.0168 343.618 -79.9172 -13332.3 GPRESSURE: 3572500 695.903 207.684 120.113 299.145 745.464 -33.9176 304.471 -216.419 -1278.65 PRESSAVG: 3572500 818.598 81.3107 47.8284 81.3107 570.151 109.297 66.5076 97.3315 -1307.35 GPRESSAVG: 3572500 807.195 82.4441 56.4742 79.8822 577.725 102.894 58.2032 97.7345 -1303.49 ENERGY: 3572500 6413.3722 12279.3667 5020.6723 256.7703 -113405.0445 1076.6919 1.3724 0.0000 35233.9653 -53122.8333 308.6981 -88356.7986 -52940.8066 309.2817 -12078.8093 54.2400 455161.9854 27.1338 27.1449 SMD 3572600 -11.397 -4.11837 -30.0403 0 0 -106.882 PRESSURE: 3572600 -11806.8 458.361 18.5535 458.361 -11408 -162.296 30.4305 -164.758 -13135.4 GPRESSURE: 3572600 589.137 210.625 41.1137 456.961 495.643 -112.258 182.291 -174.68 -1089.31 PRESSAVG: 3572600 818.022 126.982 -5.3096 126.982 476.21 7.00124 9.65794 4.50445 -1317.39 GPRESSAVG: 3572600 824.726 128.066 -12.6225 141.789 471.96 13.939 4.28438 5.72566 -1325.44 ENERGY: 3572600 6314.8250 12406.7101 5098.3594 260.4191 -113462.3419 1052.4744 1.6982 0.0000 35238.7182 -53089.1374 308.7397 -88327.8556 -52905.4375 309.2158 -12116.6998 -1.5094 455620.9962 -7.7186 -9.5848 SMD 3572700 -11.7422 -4.04811 -30.1947 0 0 -53.5872 PRESSURE: 3572700 -11297.6 60.698 -70.1358 60.698 -10988.7 156.993 -54.5866 154.691 -13502.8 GPRESSURE: 3572700 1207.47 47.3034 -67.2493 -39.2133 739.183 60.6306 113.851 25.2377 -1306.52 PRESSAVG: 3572700 854.007 115.382 121.167 115.382 437.888 9.29996 132.659 10.5256 -1393.12 GPRESSAVG: 3572700 854.003 124.21 124.084 101.907 441.832 10.8717 138.591 -3.9301 -1382.67 ENERGY: 3572700 6371.1924 12239.6421 5116.8894 266.4969 -113855.6271 1473.2463 2.3373 0.0000 35310.6227 -53075.2000 309.3697 -88385.8227 -52887.3563 309.2324 -11929.6981 213.3773 454275.1205 -33.7411 -28.9448 SMD 3572800 -11.6698 -4.52855 -29.6041 0 0 -259.13 PRESSURE: 3572800 -11277.4 258.755 -74.8159 258.755 -10972.6 -99.0236 -61.4404 -100.554 -13265.2 GPRESSURE: 3572800 921.483 86.5619 -70.0633 234.04 865.681 109.722 -4.15235 -93.3108 -1173.25 PRESSAVG: 3572800 696.394 68.8006 0.0243822 68.8006 601.409 -23.6818 13.8778 -29.5521 -1366.76 GPRESSAVG: 3572800 704.91 54.0269 -6.20575 71.3107 596.361 -17.94 18.8002 -23.2602 -1365.18 ENERGY: 3572800 6372.3499 12256.3261 5100.5836 271.5666 -113800.0098 1488.1416 1.6776 0.0000 35259.1250 -53050.2395 308.9185 -88309.3645 -52862.9641 310.5885 -11838.3884 204.6370 454444.6195 -22.9865 -21.3013 SMD 3572900 -11.4139 -4.49781 -30.0326 0 0 -110.605 PRESSURE: 3572900 -11518.4 62.6995 588.552 62.6995 -11784 -82.4285 592.785 -83.5067 -13471.5 GPRESSURE: 3572900 763.395 120.901 547.551 -69.2891 540.112 -66.5543 457.162 -276.236 -1217.5 PRESSAVG: 3572900 831.255 21.3625 -18.6555 21.3625 426.28 -53.1182 -8.03498 -52.3822 -1292.68 GPRESSAVG: 3572900 827.019 32.53 -26.1037 20.7533 437.272 -62.8466 -2.72845 -39.9624 -1301.04 ENERGY: 3572900 6410.7046 12264.2345 5065.7073 239.6331 -113597.8110 1319.0798 0.9538 0.0000 35201.5630 -53095.9349 308.4142 -88297.4979 -52911.1908 309.3319 -12257.9803 28.6698 455777.2284 -11.7136 -12.2490 SMD 3573000 -10.6207 -4.08029 -30.2073 0 0 -50.2701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3573000 -11655.2 455.757 159.195 455.757 -11941.7 -332.503 162.788 -339.812 -13523.8 GPRESSURE: 3573000 762.331 265.415 141.033 236.76 544.828 -301.811 305.625 -138.595 -1035.84 PRESSAVG: 3573000 733.761 60.3061 61.9284 60.3061 368.95 -113.2 69.1646 -117.748 -1038.06 GPRESSAVG: 3573000 734.724 61.1565 73.2221 56.9939 370.077 -112.771 59.3657 -120.615 -1030.16 TIMING: 3573000 CPU: 53109.4, 0.0230682/step Wall: 53109.4, 0.0230682/step, 23.6192 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3573000 6476.9896 12328.8119 5041.1639 261.6929 -113718.7509 1416.1320 2.3573 0.0000 35093.1406 -53098.4626 307.4643 -88191.6032 -52911.3870 309.1555 -12373.5611 90.4397 454843.4531 21.5511 24.8802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3573000 WRITING COORDINATES TO DCD FILE AT STEP 3573000 WRITING COORDINATES TO RESTART FILE AT STEP 3573000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3573000 FINISHED WRITING RESTART VELOCITIES SMD 3573100 -10.7454 -4.55093 -30.2656 0 0 -30.3661 PRESSURE: 3573100 -11458.5 368.33 591.095 368.33 -12047.9 -22.3203 601.211 -25.9479 -13347.3 GPRESSURE: 3573100 981.871 284.306 532.652 133.51 335.689 -126.394 443.552 23.0711 -1183.34 PRESSAVG: 3573100 781.71 80.5717 103.136 80.5717 370.927 -5.58283 110.508 -11.6645 -1145.77 GPRESSAVG: 3573100 779.744 76.2395 89.8647 79.4441 360.679 -4.23753 118.845 -19.5869 -1159.23 ENERGY: 3573100 6368.2928 12298.3362 5072.8845 225.4109 -113453.7061 1239.8776 1.9088 0.0000 35066.8384 -53180.1569 307.2338 -88246.9953 -52997.7784 309.0525 -12284.5728 44.7413 456257.0597 2.2890 -6.2683 SMD 3573200 -10.7941 -5.05255 -29.9429 0 0 -142.819 PRESSURE: 3573200 -11431.9 -160.914 152.761 -160.914 -12032.4 183.775 166.115 183.245 -13471 GPRESSURE: 3573200 868.601 -38.7347 320.246 -196.55 522.499 171.389 202.622 80.3356 -1365.79 PRESSAVG: 3573200 838.865 25.7242 121.286 25.7242 330.316 -35.1496 134.518 -37.3871 -1153.9 GPRESSAVG: 3573200 832.629 20.0295 135.161 35.4334 331.82 -30.5134 124.508 -37.7399 -1147.66 ENERGY: 3573200 6366.5537 12227.3872 5010.9453 260.1409 -113280.1363 1212.0466 2.2370 0.0000 35106.0823 -53094.7433 307.5777 -88200.8256 -52907.6906 308.2483 -12311.7443 8.4357 456359.7025 5.0934 5.5969 SMD 3573300 -10.7997 -4.93333 -29.8755 0 0 -166.564 PRESSURE: 3573300 -11433.4 -246.872 -23.641 -246.872 -11924.2 -91.9833 -19.2137 -95.6619 -13297.4 GPRESSURE: 3573300 622.149 -26.224 299.305 -91.3173 421.124 -113.529 88.2108 56.8286 -1232.01 PRESSAVG: 3573300 718.243 21.5078 -50.8996 21.5078 393.761 -45.5992 -41.6169 -48.3164 -1247.07 GPRESSAVG: 3573300 718.378 25.5065 -55.8017 17.7701 395.317 -48.9048 -40.6172 -44.917 -1243.02 ENERGY: 3573300 6291.4941 12256.0519 5057.7726 257.2120 -113226.4486 1013.5503 1.9762 0.0000 35170.4669 -53177.9248 308.1418 -88348.3916 -52986.3520 308.7072 -12218.3288 -62.9118 456911.1174 -45.0214 -43.1077 SMD 3573400 -10.7158 -4.9747 -30.2561 0 0 -34.7091 PRESSURE: 3573400 -11505.9 -184.087 36.126 -184.087 -12443.8 45.5428 39.126 34.7058 -13555.5 GPRESSURE: 3573400 470.153 -277.606 -93.36 -157.116 -415.948 178.619 -169.291 138.764 -1406.44 PRESSAVG: 3573400 825.565 3.50052 -51.9486 3.50052 343.003 -36.4831 -50.1368 -41.5281 -1175.67 GPRESSAVG: 3573400 828.646 2.53852 -47.5039 6.36493 333.128 -40.0545 -43.6865 -35.5142 -1181.1 ENERGY: 3573400 6303.6922 12414.6174 5063.0234 261.5278 -113301.5107 1049.4657 1.6186 0.0000 35067.8009 -53139.7647 307.2423 -88207.5656 -52951.6068 308.3250 -12501.7047 -450.7466 456780.4371 -2.3673 -6.4422 SMD 3573500 -10.8785 -4.98401 -30.2495 0 0 -37.3336 PRESSURE: 3573500 -11433 -390.952 -93.5789 -390.952 -11478.8 -347.761 -93.2767 -351.627 -13058.4 GPRESSURE: 3573500 785.998 -147.292 -54.0734 -274.612 687.61 -264.892 -116.733 -288.756 -890.07 PRESSAVG: 3573500 715.739 -75.0307 6.87609 -75.0307 338.54 -35.1231 8.57489 -44.9472 -1165.75 GPRESSAVG: 3573500 720.187 -72.3537 4.17684 -73.2091 346.501 -23.8878 12.6954 -50.2936 -1160.51 ENERGY: 3573500 6278.8624 12151.7360 5069.9695 252.3427 -113475.3212 1292.5971 1.1912 0.0000 35342.5933 -53086.0291 309.6498 -88428.6224 -52890.8059 309.0344 -11990.0914 194.5124 456392.7196 -37.1586 -31.2724 SMD 3573600 -10.5009 -5.26876 -30.2993 0 0 -20.3776 PRESSURE: 3573600 -11580.3 -224.104 142.356 -224.104 -11842.7 -290.929 140.371 -290.92 -12945.9 GPRESSURE: 3573600 860.132 113.691 139.154 85.1926 337.574 -328.515 159.095 17.653 -1077.29 PRESSAVG: 3573600 796.737 -81.469 43.6636 -81.469 444.121 -123.889 44.5156 -128.41 -1247.53 GPRESSAVG: 3573600 795.632 -61.9856 39.9917 -88.3611 451.031 -140 41.1093 -120.982 -1254.12 ENERGY: 3573600 6398.9521 12214.4202 4996.6197 252.1453 -113399.7552 1369.3272 0.3242 0.0000 35196.6428 -52971.3237 308.3711 -88167.9665 -52782.1360 309.1155 -12122.9895 40.1403 457487.3423 -2.2223 -2.4870 SMD 3573700 -11.1126 -4.75293 -30.1557 0 0 -70.6305 PRESSURE: 3573700 -11946.3 -346.574 12.3677 -346.574 -12281.8 -142.117 10.7516 -141.438 -13377 GPRESSURE: 3573700 403.739 -138.523 141.091 -94.1467 148.755 -3.64195 26.4634 -223.133 -1396.39 PRESSAVG: 3573700 747.721 -66.6877 59.6953 -66.6877 412.359 -63.8688 57.4767 -60.2852 -1213.28 GPRESSAVG: 3573700 745.704 -78.4489 65.7039 -66.058 413.965 -39.3193 51.5969 -54.649 -1207.71 ENERGY: 3573700 6350.9388 12364.7851 5010.0023 238.1545 -113313.5704 1206.2642 0.4822 0.0000 35147.0098 -52995.9335 307.9362 -88142.9433 -52806.9056 309.3759 -12535.0508 -281.2999 458282.9062 -17.7346 -16.0145 SMD 3573800 -11.1767 -4.69112 -29.9351 0 0 -147.622 PRESSURE: 3573800 -11518 -176.914 165.091 -176.914 -12326.1 -196.115 155.421 -200.323 -13564.8 GPRESSURE: 3573800 843.248 6.29122 135.009 107.071 343.078 -179.918 57.6244 -109.389 -1141.74 PRESSAVG: 3573800 715.91 37.4195 59.4412 37.4195 371.22 -9.17904 53.4159 -13.745 -1138.01 GPRESSAVG: 3573800 712.617 22.8333 59.2645 38.3338 367.655 -21.8868 53.5419 -19.7535 -1130.17 ENERGY: 3573800 6320.0636 12143.9320 4999.9550 264.7718 -113481.3944 1293.6045 1.4738 0.0000 35397.1698 -53060.4240 310.1280 -88457.5938 -52866.8926 309.2657 -12469.6275 14.8628 456982.5152 -16.9614 -16.6336 SMD 3573900 -11.1509 -5.18468 -30.1011 0 0 -90.2949 PRESSURE: 3573900 -11527.3 -209.566 -207.124 -209.566 -11900.6 -318.412 -217.341 -320.561 -13097.7 GPRESSURE: 3573900 493.343 -48.0686 -33.2264 -77.3819 258.778 -291.384 130.34 -202.771 -1099.88 PRESSAVG: 3573900 793.013 29.7569 63.6159 29.7569 419.18 -194.155 53.4952 -197.679 -1156.45 GPRESSAVG: 3573900 791.043 42.9539 58.0285 33.0236 404.715 -200.373 50.8754 -200.064 -1163.22 ENERGY: 3573900 6273.7082 12273.0030 5028.4872 260.9005 -113151.7406 1155.4095 1.1646 0.0000 35137.0374 -53022.0303 307.8489 -88159.0677 -52841.9472 308.9924 -12175.1797 -115.9197 457294.2168 18.5827 10.8447 SMD 3574000 -11.1755 -5.07262 -30.2091 0 0 -53.1193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3574000 -10739.1 58.3781 -317.258 58.3781 -11092.7 -63.4962 -329.756 -61.9401 -12558.6 GPRESSURE: 3574000 1050.83 49.4177 -157.167 51.9756 855.786 -138.144 -265.995 108.593 -708.99 PRESSAVG: 3574000 760.847 -55.9488 6.86758 -55.9488 496.456 -51.2566 -2.93409 -49.8513 -1224.19 GPRESSAVG: 3574000 756.593 -59.0423 4.34515 -62.3131 498.849 -43.7899 5.30436 -56.4966 -1222.93 TIMING: 3574000 CPU: 53132.4, 0.0229694/step Wall: 53132.4, 0.0229694/step, 23.5117 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3574000 6285.8566 12213.3726 5012.7068 237.7933 -113251.0467 1361.7838 1.3273 0.0000 35182.0687 -52956.1377 308.2434 -88138.2064 -52774.3388 308.8496 -11463.4919 399.2071 455430.2835 11.0381 10.8366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3574000 WRITING COORDINATES TO DCD FILE AT STEP 3574000 WRITING COORDINATES TO RESTART FILE AT STEP 3574000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3574000 FINISHED WRITING RESTART VELOCITIES SMD 3574100 -10.6018 -5.02739 -30.2106 0 0 -52.9589 PRESSURE: 3574100 -10791.8 50.0588 326.132 50.0588 -10950.2 -202.679 324.722 -197.686 -12731.1 GPRESSURE: 3574100 1071.32 91.4056 249.73 20.8394 1032.15 -27.9483 270.9 -32.7596 -652.961 PRESSAVG: 3574100 768.584 -53.4962 15.2098 -53.4962 418.09 -43.9009 9.89008 -37.4633 -1174.17 GPRESSAVG: 3574100 777.673 -61.5678 13.7681 -47.9442 426.768 -49.5182 11.3408 -29.2519 -1176.72 ENERGY: 3574100 6267.0887 12291.2280 5055.5966 243.9353 -113128.2972 1178.2107 1.2667 0.0000 35140.9430 -52950.0282 307.8831 -88090.9712 -52772.3751 309.3889 -11491.0290 483.5007 456540.2567 4.1681 9.2390 SMD 3574200 -10.617 -5.25814 -30.4702 0 -0 36.8887 PRESSURE: 3574200 -10940.1 -232.321 452.926 -232.321 -11933.6 -198.846 453.572 -197.136 -13233.9 GPRESSURE: 3574200 844.949 -18.4092 185.504 -60.7832 203.818 56.0473 153.184 -39.812 -1274.13 PRESSAVG: 3574200 946.797 -20.82 105.368 -20.82 409.002 64.3791 104.257 67.0583 -1292.62 GPRESSAVG: 3574200 942.344 -6.66288 113.432 -20.4657 418.95 59.2926 100.869 66.2899 -1288.9 ENERGY: 3574200 6341.0664 12182.0001 5103.8486 265.3007 -113435.2817 1366.2035 1.4194 0.0000 35244.4992 -52930.9439 308.7904 -88175.4430 -52746.2429 309.3252 -12035.8509 -75.1203 456016.0352 21.0605 24.1329 SMD 3574300 -10.4141 -5.4733 -30.4534 0 -0 30.7028 PRESSURE: 3574300 -11029.6 -150.475 68.323 -150.475 -11948.6 -106.167 79.1328 -107.669 -13394.1 GPRESSURE: 3574300 958.876 -117.956 -5.25354 -116.693 517.015 -51.4507 39.5328 -21.7626 -1373.18 PRESSAVG: 3574300 785.447 -93.294 30.8849 -93.294 320.079 -87.7549 36.004 -87.6491 -1190.64 GPRESSAVG: 3574300 795.16 -99.3144 32.4503 -96.3488 312.095 -88.2901 29.9226 -88.6645 -1196.36 ENERGY: 3574300 6313.6369 12326.3432 5018.4127 249.7250 -113378.6816 1252.4761 1.3842 0.0000 35312.1431 -52904.5606 309.3830 -88216.7036 -52717.1882 309.3310 -12124.0668 34.2367 456733.2659 -28.3725 -29.7026 SMD 3574400 -10.279 -5.47026 -30.6917 0 -0 113.133 PRESSURE: 3574400 -11229.2 -108.798 50.6618 -108.798 -12510.3 17.0894 68.3182 17.341 -13600.1 GPRESSURE: 3574400 1037.58 -14.1366 -42.846 -69.6909 331.878 -74.6179 38.0093 -81.1935 -1183.89 PRESSAVG: 3574400 867.602 -19.5814 2.20266 -19.5814 388.544 18.7589 16.2845 18.7506 -1257.51 GPRESSAVG: 3574400 859.722 -20.3915 -5.22126 -28.2015 392.449 12.2579 26.6828 12.6069 -1251.66 ENERGY: 3574400 6335.3324 12268.0223 5024.3523 256.8562 -113708.9178 1499.1362 1.9338 0.0000 35354.5334 -52968.7511 309.7544 -88323.2845 -52783.2209 309.9540 -12446.5395 61.8567 456685.8209 -0.4533 0.1694 SMD 3574500 -10.6806 -5.25509 -30.5857 0 -0 75.9655 PRESSURE: 3574500 -11207 -64.5668 213.376 -64.5668 -12339.3 -259.687 232.363 -261.183 -13014.8 GPRESSURE: 3574500 1030.92 65.0598 186.461 86.2025 409.043 -25.8617 58.7284 -90.8126 -852.434 PRESSAVG: 3574500 825.196 -90.926 -4.62919 -90.926 363.016 9.59961 14.698 7.77148 -1343.22 GPRESSAVG: 3574500 829.235 -93.6723 -3.39847 -83.2323 356.319 23.1656 8.0723 12.128 -1343.62 ENERGY: 3574500 6304.2465 12200.6615 5030.0994 237.8817 -113528.4866 1222.4015 2.2844 0.0000 35578.0205 -52952.8910 311.7125 -88530.9115 -52760.9508 309.7534 -12187.0557 195.8444 456835.6611 -51.6694 -52.6871 SMD 3574600 -10.7999 -4.93285 -30.1764 0 0 -66.5521 PRESSURE: 3574600 -11234 -76.6656 142.401 -76.6656 -11836 -259.809 159.568 -269.203 -13641.9 GPRESSURE: 3574600 883.992 -66.482 177.756 22.8973 569.849 -203.658 94.6304 -301.242 -1483.25 PRESSAVG: 3574600 865.107 59.7059 135.708 59.7059 452.882 -15.4727 155.757 -21.338 -1257.08 GPRESSAVG: 3574600 862.34 60.6274 137.824 58.0293 442.97 -8.43527 158.926 -30.6864 -1259.14 ENERGY: 3574600 6366.6088 12200.0576 5066.0445 256.0425 -113292.5662 1191.1826 2.1795 0.0000 35319.5047 -52890.9459 309.4475 -88210.4506 -52705.8341 309.9717 -12237.3120 -9.8045 457689.4615 20.3024 15.3911 SMD 3574700 -11.0523 -5.03684 -30.0192 0 0 -121.509 PRESSURE: 3574700 -11590.2 33.5793 186.523 33.5793 -12290.2 -271.233 195.861 -285.203 -13877.5 GPRESSURE: 3574700 493.179 10.56 -30.4275 -170.762 -27.5308 -59.0526 224.38 -145.365 -1686.68 PRESSAVG: 3574700 856.523 -75.5942 130.906 -75.5942 339.811 -55.044 146.991 -68.0358 -1151.5 GPRESSAVG: 3574700 850.143 -79.4124 128.816 -65.8666 348.309 -60.074 146.749 -69.7414 -1150.12 ENERGY: 3574700 6426.9074 12378.6708 5068.8918 246.9794 -113491.3969 1206.8772 1.0991 0.0000 35233.8597 -52928.1116 308.6972 -88161.9712 -52751.4398 310.0103 -12585.9718 -407.0091 457252.1588 14.9440 16.1107 SMD 3574800 -10.7391 -4.95796 -30.3398 0 0 -10.4845 PRESSURE: 3574800 -11085.9 72.4365 -4.37525 72.4365 -11824 -454.331 5.95427 -461.413 -13045.9 GPRESSURE: 3574800 851.838 17.1069 -42.8062 23.3224 33.7198 -178.433 -191.268 -257.642 -1106.74 PRESSAVG: 3574800 749.744 9.94968 59.9413 9.94968 387.941 -3.25153 69.8413 -14.797 -1149.32 GPRESSAVG: 3574800 752.196 6.1719 59.4787 -0.946567 384.684 -13.4889 71.381 -0.40317 -1153.44 ENERGY: 3574800 6293.0221 12307.8003 5096.0546 240.0725 -113559.4347 1490.8099 0.7927 0.0000 35180.8609 -52950.0218 308.2328 -88130.8827 -52770.2073 309.6515 -11985.2748 -73.7262 457202.3044 -3.8768 -5.5214 SMD 3574900 -10.8131 -5.03793 -30.464 0 -0 32.3036 PRESSURE: 3574900 -11018 206.925 14.2478 206.925 -11683.8 -80.6824 27.2957 -90.2527 -12777.7 GPRESSURE: 3574900 1167.16 25.3192 29.5129 74.4515 410.678 6.48877 -60.1292 -95.0684 -574.665 PRESSAVG: 3574900 951.845 -28.5693 88.8322 -28.5693 276.773 -3.40686 102.547 -11.1216 -1300.72 GPRESSAVG: 3574900 955.231 -21.2904 90.7735 -32.9297 284.092 3.28274 100.237 -18.7685 -1302.35 ENERGY: 3574900 6381.2417 12262.5434 5062.3326 246.5365 -113515.2997 1451.5179 1.6904 0.0000 35166.9138 -52942.5233 308.1106 -88109.4372 -52762.5154 309.5479 -11826.5105 334.3925 455875.2768 -24.0339 -21.0101 SMD 3575000 -10.7635 -5.10452 -30.328 0 0 -15.2838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3575000 -10933.8 73.8961 -130.645 73.8961 -11198.5 218.29 -118.192 206.481 -12779.8 GPRESSURE: 3575000 1084.77 23.7078 -78.9447 109.258 994.979 88.2717 -39.6513 128.436 -723.935 PRESSAVG: 3575000 855.575 47.5595 55.145 47.5595 311.084 21.8296 67.168 9.76857 -1161.48 GPRESSAVG: 3575000 865.016 48.1805 50.661 48.9996 311.378 22.1631 61.2139 9.96803 -1165.39 TIMING: 3575000 CPU: 53155.4, 0.0230276/step Wall: 53155.4, 0.0230276/step, 23.5649 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3575000 6261.1185 12314.0866 5039.7054 257.3560 -113432.9713 1460.9265 1.3037 0.0000 35214.5288 -52883.9459 308.5278 -88098.4747 -52694.8189 308.7663 -11637.3840 451.9378 456141.0371 1.7275 3.6678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3575000 WRITING COORDINATES TO DCD FILE AT STEP 3575000 WRITING COORDINATES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART VELOCITIES SMD 3575100 -10.885 -4.97043 -30.5617 0 -0 65.5585 PRESSURE: 3575100 -11307.7 10.6423 77.2601 10.6423 -12513.6 214.254 88.1928 210.092 -13430.5 GPRESSURE: 3575100 845.417 47.6301 59.2817 10.2974 -185.263 7.85203 106.172 19.0597 -1476.93 PRESSAVG: 3575100 840.96 36.2718 -17.8603 36.2718 358.888 190.222 -6.04772 182.936 -1246.61 GPRESSAVG: 3575100 833.856 28.8115 -9.23449 28.8133 349.081 194.512 -5.56723 177.887 -1237.88 ENERGY: 3575100 6481.1273 12257.2845 5038.8000 248.4459 -113480.6630 1364.8921 1.1632 0.0000 35229.3413 -52859.6087 308.6576 -88088.9499 -52670.7471 309.1342 -12417.2842 -272.2589 456838.1512 -15.5865 -18.3150 SMD 3575200 -10.8309 -4.78622 -30.2844 0 0 -31.1391 PRESSURE: 3575200 -11308.3 -423.924 135.886 -423.924 -12190.6 -132.491 146.517 -132.047 -13822.6 GPRESSURE: 3575200 923.885 -386.988 -42.0308 -163.831 244.287 -115.859 -98.0277 -141.649 -1353.15 PRESSAVG: 3575200 856.901 -107.104 207.761 -107.104 454.248 34.3854 218.673 29.4284 -1208.33 GPRESSAVG: 3575200 857.111 -99.1385 199.122 -95.9847 453.735 30.9555 225.361 36.3945 -1206.4 ENERGY: 3575200 6451.8746 12213.4659 5073.1265 250.6850 -113170.9159 1015.5262 1.1535 0.0000 35269.8699 -52895.2144 309.0127 -88165.0843 -52711.6423 310.2388 -12440.5304 -61.6602 456315.2043 34.2729 34.8145 LDB: ============= START OF LOAD BALANCING ============== 53167.6 LDB: ============== END OF LOAD BALANCING =============== 53167.6 SMD 3575300 -11.2302 -4.52636 -30.2927 0 0 -28.5936 PRESSURE: 3575300 -11706.7 -84.3141 -199.277 -84.3141 -11949.8 -183.635 -197.813 -177.589 -13284.7 GPRESSURE: 3575300 700.296 -64.7704 -233.947 -32.0583 392.559 -124.003 -325.666 -150.255 -1057.61 PRESSAVG: 3575300 889.669 -45.9354 123.915 -45.9354 428.732 -64.3665 129.743 -59.4425 -1323.09 GPRESSAVG: 3575300 883.852 -46.5145 128.782 -48.2827 436.694 -60.834 135.545 -52.2697 -1323.39 ENERGY: 3575300 6426.1671 12404.1824 5051.4844 245.8712 -113557.9956 1231.2585 0.5503 0.0000 35322.6814 -52875.8003 309.4754 -88198.4817 -52693.1004 310.1745 -12313.7151 11.7480 455965.4301 -1.5643 -0.9492 LDB: ============= START OF LOAD BALANCING ============== 53169.9 LDB: TIME 53169.9 LOAD: AVG 1.52236 MAX 1.55242 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23938 LDB: TIME 53169.9 LOAD: AVG 1.52236 MAX 1.55242 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23938 LDB: ============== END OF LOAD BALANCING =============== 53169.9 SMD 3575400 -10.71 -4.59594 -30.2538 0 0 -42.4505 PRESSURE: 3575400 -11966.7 -230.879 171.852 -230.879 -11894.8 -135.974 179.521 -128.859 -13464.3 GPRESSURE: 3575400 375.288 -89.6754 211.152 -350.622 238.494 28 18.6328 -48.8111 -1412.69 PRESSAVG: 3575400 827.526 23.0546 -38.714 23.0546 416.783 27.0649 -35.9347 31.0323 -1165.29 GPRESSAVG: 3575400 841.73 23.4697 -34.6356 20.8657 409.334 21.9596 -28.1986 27.0847 -1171.95 ENERGY: 3575400 6443.3846 12284.3296 4969.8551 236.2509 -113377.5364 1161.6788 1.1038 0.0000 35390.0315 -52890.9020 310.0654 -88280.9335 -52708.3221 310.5169 -12441.9285 -266.3022 456833.9536 26.3410 26.3715 SMD 3575500 -10.6779 -4.68801 -30.4931 0 -0 40.3225 PRESSURE: 3575500 -11705.1 267.034 196.771 267.034 -12045.9 -164.961 206.535 -170.736 -13273.4 GPRESSURE: 3575500 577.558 214.456 141.94 336.545 -4.14346 -188.986 177.359 -12.848 -1233.77 PRESSAVG: 3575500 773.609 15.4218 129.956 15.4218 333.317 -88.4661 138.496 -88.7698 -1081.17 GPRESSAVG: 3575500 765.91 16.5873 122.337 24.4163 338.847 -84.7359 129.761 -89.3437 -1087.44 ENERGY: 3575500 6406.7835 12381.1797 5025.9316 226.4084 -113125.7004 1037.3710 1.8579 0.0000 35162.0194 -52884.1488 308.0677 -88046.1682 -52699.1153 309.9833 -12341.4903 -220.1178 456378.3089 8.5866 5.7714 SMD 3575600 -10.844 -4.55809 -30.6644 0 -0 99.5025 PRESSURE: 3575600 -11282.8 -231.143 -88.4188 -231.143 -12268 -140.784 -76.1554 -142.836 -13122.9 GPRESSURE: 3575600 871.295 31.8085 -108.046 50.3903 156.597 -118.237 -132.782 -129.502 -1312.69 PRESSAVG: 3575600 811.173 35.87 37.866 35.87 425.556 15.3501 49.661 11.5074 -1205.42 GPRESSAVG: 3575600 806.375 39.1268 32.4017 34.0634 418.087 13.1236 51.1027 6.22207 -1197.89 ENERGY: 3575600 6398.2475 12285.3433 5009.3290 236.4376 -113158.7015 1155.0170 1.5383 0.0000 35161.1256 -52911.6633 308.0599 -88072.7888 -52730.7966 309.3510 -12224.5699 -94.9334 456232.7053 10.4361 8.8573 SMD 3575700 -10.7961 -4.50002 -30.7503 0 -0 128.972 PRESSURE: 3575700 -10954.9 -257.154 8.44098 -257.154 -11937.8 292.594 15.1017 287.083 -12968.4 GPRESSURE: 3575700 1093.86 -1.97378 -25.9344 -188.449 371.526 255.694 48.2983 206.588 -975.492 PRESSAVG: 3575700 874.222 -55.4823 56.9842 -55.4823 274.677 51.5555 65.4638 48.7773 -1173.55 GPRESSAVG: 3575700 876.922 -59.1885 58.8094 -59.5816 280.578 46.6831 67.7099 64.3262 -1173.59 ENERGY: 3575700 6263.0545 12282.4466 5009.2174 248.6658 -113625.9327 1451.2344 0.5171 0.0000 35363.5401 -53007.2570 309.8333 -88370.7972 -52814.2384 309.3605 -11953.7181 163.2974 455640.6628 -8.2166 -5.3618 SMD 3575800 -10.7302 -5.07751 -30.5855 0 -0 71.3936 PRESSURE: 3575800 -10732.5 -228.791 -233.499 -228.791 -11982.4 73.4842 -221.724 63.6991 -12992 GPRESSURE: 3575800 1247.65 -195.314 -209.965 -31.7545 502.49 -56.8776 -110.159 106.671 -755.405 PRESSAVG: 3575800 872.67 -92.9443 0.637669 -92.9443 319.742 -51.6136 8.09683 -61.9903 -1150.47 GPRESSAVG: 3575800 876.492 -85.6453 -1.29439 -100.861 316.765 -48.501 7.6345 -73.852 -1144.96 ENERGY: 3575800 6316.0820 12233.2162 5025.1916 253.8303 -113302.7396 1264.5194 1.9625 0.0000 35208.8613 -52999.0763 308.4781 -88207.9376 -52809.6705 308.5225 -11902.3292 331.5785 456926.9464 13.9807 16.0996 SMD 3575900 -10.6934 -5.05025 -30.3237 0 0 -19.8943 PRESSURE: 3575900 -11148.6 -30.9294 234.015 -30.9294 -12177.8 -276.937 255.659 -273.252 -12901.3 GPRESSURE: 3575900 815.26 -113.004 364.402 -29.5634 411.626 -94.212 275.18 -55.3799 -783.895 PRESSAVG: 3575900 848.07 -48.8097 77.5497 -48.8097 184.878 -24.5926 94.3722 -28.508 -1015.02 GPRESSAVG: 3575900 848.04 -54.0122 81.9896 -42.0649 185.116 -28.3905 86.9007 -22.9438 -1016.9 ENERGY: 3575900 6337.2524 12331.7237 5029.8529 244.3650 -113795.8441 1593.6214 2.7507 0.0000 35153.0225 -53103.2555 307.9889 -88256.2780 -52917.7806 308.9437 -12075.9101 147.6633 456591.8450 5.9753 5.4170 SMD 3576000 -10.5648 -4.7595 -30.5217 0 -0 48.5429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3576000 -11157.6 54.173 44.8301 54.173 -11743.5 -290.602 51.0526 -292.477 -12984 GPRESSURE: 3576000 907.01 54.3446 187.288 -38.0038 504.122 -79.687 37.1541 132.182 -832.933 PRESSAVG: 3576000 766.6 -40.169 -84.2409 -40.169 221.875 -108.981 -71.618 -108.497 -1094.28 GPRESSAVG: 3576000 770.845 -46.3922 -79.6884 -35.2855 222.038 -105.744 -73.4872 -113.552 -1103.49 TIMING: 3576000 CPU: 53178.3, 0.0228394/step Wall: 53178.3, 0.0228394/step, 23.366 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3576000 6319.7638 12390.7384 5002.9902 234.3291 -113682.3943 1497.7189 1.3694 0.0000 35233.1152 -53002.3694 308.6906 -88235.4846 -52820.9655 309.4297 -11961.6752 192.7330 457143.3825 -35.2675 -36.8678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3576000 WRITING COORDINATES TO DCD FILE AT STEP 3576000 WRITING COORDINATES TO RESTART FILE AT STEP 3576000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3576000 FINISHED WRITING RESTART VELOCITIES SMD 3576100 -10.9633 -4.97685 -30.4388 0 -0 19.3944 PRESSURE: 3576100 -11469.6 -122.741 -399.195 -122.741 -11842 -199.502 -388.258 -202.123 -13212.4 GPRESSURE: 3576100 744 -153.005 -268.376 4.62621 252.628 87.9163 -269.506 21.8262 -1236.82 PRESSAVG: 3576100 810.928 -77.6126 -36.8363 -77.6126 382.5 -76.4269 -29.6077 -75.4712 -1216.43 GPRESSAVG: 3576100 807.644 -72.2096 -40.323 -81.7216 377.769 -73.9323 -36.1927 -71.7893 -1212.55 ENERGY: 3576100 6350.7916 12189.5645 4996.6376 223.8733 -113485.4928 1269.6468 1.9008 0.0000 35532.4451 -52920.6332 311.3132 -88453.0783 -52734.7384 310.0790 -12174.6709 -80.0657 458019.8253 -7.6676 -9.0453 SMD 3576200 -10.8922 -4.87307 -30.4532 0 -0 24.0543 PRESSURE: 3576200 -11709.2 116.053 153.415 116.053 -12095.6 -160.582 165.844 -167.237 -13324.8 GPRESSURE: 3576200 369.78 31.1164 170.605 93.9709 27.9136 12.2667 271.09 -199.68 -1425.92 PRESSAVG: 3576200 814.801 -43.3319 -36.6519 -43.3319 396.652 11.2234 -24.7377 3.89354 -1126.48 GPRESSAVG: 3576200 810.71 -51.506 -29.5881 -37.8333 398.474 8.21304 -16.4012 7.2948 -1120.92 ENERGY: 3576200 6374.0085 12358.5947 5064.3369 246.2344 -113464.7402 1146.4199 1.0982 0.0000 35361.5210 -52912.5265 309.8157 -88274.0475 -52721.9808 310.1037 -12376.5434 -342.7437 457375.7229 28.3249 29.4208 SMD 3576300 -10.9101 -5.1647 -30.2972 0 0 -30.5047 PRESSURE: 3576300 -11825.4 174.998 -190.228 174.998 -11554.2 -47.0938 -176.393 -59.8954 -13619.4 GPRESSURE: 3576300 569.128 162.09 85.707 226.667 238.567 128.081 -50.0067 2.96727 -1567.23 PRESSAVG: 3576300 792.948 -15.114 8.21559 -15.114 349.145 -7.91141 22.3011 -15.7312 -1168.07 GPRESSAVG: 3576300 797.018 -12.4839 2.79042 -12.2431 361.059 -9.75268 22.0354 -22.1583 -1168 ENERGY: 3576300 6426.6945 12347.7219 4995.5623 253.6422 -113147.3078 942.6982 2.1988 0.0000 35294.5517 -52884.2382 309.2289 -88178.7899 -52699.2631 310.1626 -12333.0204 -253.1795 458258.8270 -8.6605 -3.3093 SMD 3576400 -11.4473 -4.933 -30.0814 0 0 -105.818 PRESSURE: 3576400 -11706.6 -31.4607 -186.432 -31.4607 -12373.4 -13.0122 -172.969 -29.3254 -13264.4 GPRESSURE: 3576400 840.648 -135.263 -181.755 -28.8586 23.2166 23.1503 18.656 -120.317 -1202.24 PRESSAVG: 3576400 736.495 110.604 99.5433 110.604 249.934 -25.9757 114.359 -41.2751 -955.585 GPRESSAVG: 3576400 743.87 126.956 94.9975 93.784 245.754 -40.5188 112.474 -41.2027 -958.701 ENERGY: 3576400 6500.6413 12212.3069 5007.7503 256.6645 -113128.5867 1055.3151 2.7991 0.0000 35101.2192 -52991.8903 307.5351 -88093.1095 -52814.7460 309.9317 -12448.1299 -112.7918 457529.8916 10.2813 10.3077 SMD 3576500 -11.003 -5.05453 -30.4648 0 -0 27.0258 PRESSURE: 3576500 -11663.7 48.5552 66.8051 48.5552 -12706.9 150.711 81.4417 141.999 -14011.9 GPRESSURE: 3576500 426.082 -237.75 12.4163 -3.39738 -301.664 202.568 45.6155 46.2464 -1816.52 PRESSAVG: 3576500 829.599 30.1355 -51.6842 30.1355 259.095 -134.998 -38.2339 -151.324 -1147.17 GPRESSAVG: 3576500 813.387 25.7862 -47.4484 34.6647 259.964 -119.871 -31.7559 -139.773 -1148.25 ENERGY: 3576500 6391.0337 12344.9741 4992.8588 254.6517 -113163.1649 1010.9806 2.4269 0.0000 35144.7251 -53021.5140 307.9162 -88166.2391 -52832.1387 309.6011 -12794.1447 -564.0350 458073.1779 -19.4917 -24.9655 SMD 3576600 -11.0084 -5.27748 -30.2812 0 0 -37.1037 PRESSURE: 3576600 -11279.5 -31.6844 148.37 -31.6844 -12270.5 468.685 152.956 453.582 -13277.4 GPRESSURE: 3576600 757.517 100.433 1.33658 308.901 308.882 394.87 100.981 262.596 -1040.01 PRESSAVG: 3576600 889.238 68.347 -15.8218 68.347 328.55 46.1674 -3.23449 35.8349 -1244.93 GPRESSAVG: 3576600 887.445 64.026 -19.0639 64.7859 322.913 44.6545 3.48022 30.1433 -1243.69 ENERGY: 3576600 6434.5832 12167.3783 5061.7598 256.7325 -113791.0865 1463.4015 2.2674 0.0000 35411.2736 -52993.6903 310.2516 -88404.9639 -52810.1586 309.4700 -12275.7862 8.7957 455910.0826 -9.0485 -11.1106 SMD 3576700 -11.4604 -5.18037 -29.9768 0 0 -143.213 PRESSURE: 3576700 -11189.6 83.2293 81.775 83.2293 -11746.1 46.5019 92.5223 32.0565 -13078.2 GPRESSURE: 3576700 667.626 77.5434 107.261 253.907 513.161 -97.4427 116.893 -45.9759 -992.881 PRESSAVG: 3576700 767.519 105.042 49.5892 105.042 367.238 172.859 59.3252 159.13 -1124.98 GPRESSAVG: 3576700 779.022 101.322 55.0808 115.516 364.158 180.064 46.1685 156.368 -1127.92 ENERGY: 3576700 6270.6163 12246.9607 5017.7911 253.3752 -113436.5959 1260.0481 1.7514 0.0000 35290.1160 -53095.9371 309.1900 -88386.0532 -52907.4831 309.5183 -12004.6248 62.6356 456834.1241 3.2578 5.0853 SMD 3576800 -11.3811 -4.92906 -30.3516 0 0 -13.3341 PRESSURE: 3576800 -10753.4 179.533 -154.046 179.533 -11464.2 49.816 -132.851 37.1315 -12779.7 GPRESSURE: 3576800 1229.27 113.544 -157.047 123.573 670.023 -76.8756 10.7473 -59.5076 -1008.33 PRESSAVG: 3576800 847.869 147.363 -130.955 147.363 339.485 9.61489 -115.806 -4.64785 -1159.55 GPRESSAVG: 3576800 846.516 147.215 -132.614 145.767 350.803 6.31765 -105.382 -4.51236 -1162.65 ENERGY: 3576800 6297.8808 12276.8083 5031.3737 250.5921 -113729.3631 1564.1794 3.0275 0.0000 35265.4174 -53040.0840 308.9737 -88305.5014 -52861.6907 309.9072 -11665.8000 296.9864 455630.4506 9.2689 11.5554 SMD 3576900 -11.0203 -5.17115 -30.9741 0 -0 202.55 PRESSURE: 3576900 -10871.9 119.406 -215.374 119.406 -11583 73.1252 -199.574 59.6703 -12051.7 GPRESSURE: 3576900 1508.51 -61.0655 26.2556 139.591 753.488 -27.7082 172.593 -56.1723 -238.249 PRESSAVG: 3576900 802.335 95.4575 30.1792 95.4575 355.521 -19.3953 46.3158 -31.2985 -1195.73 GPRESSAVG: 3576900 812.058 102.115 34.209 90.0752 349.872 -24.4617 45.763 -22.9203 -1190.82 ENERGY: 3576900 6344.7899 12184.5269 5009.8558 240.6664 -113301.3654 1285.1898 2.5361 0.0000 35138.4817 -53095.3189 307.8615 -88233.8006 -52915.1226 308.6765 -11502.1848 674.5835 456947.6185 -12.6237 -9.6287 SMD 3577000 -10.8425 -4.80622 -30.4266 0 -0 12.0337 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3577000 -11407 490.751 164.585 490.751 -12449.1 -30.6024 180.616 -47.1353 -13348.3 GPRESSURE: 3577000 926.763 451.44 146.413 302.033 44.1758 21.5794 204.907 -10.3961 -1224.16 PRESSAVG: 3577000 846.618 185.186 87.3332 185.186 250.03 -0.468805 105.051 -15.9994 -1035.77 GPRESSAVG: 3577000 832.094 177.611 81.9939 182.529 259.728 1.32927 100.561 -26.5318 -1028.56 TIMING: 3577000 CPU: 53201.1, 0.0228706/step Wall: 53201.1, 0.0228706/step, 23.3915 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3577000 6404.7056 12179.9549 5022.5039 253.5277 -113371.5086 1345.6973 2.8532 0.0000 35137.1786 -53025.0873 307.8501 -88162.2660 -52843.1092 308.8029 -12401.4367 -84.4055 457776.9790 20.2921 21.0883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3577000 WRITING COORDINATES TO DCD FILE AT STEP 3577000 WRITING COORDINATES TO RESTART FILE AT STEP 3577000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3577000 FINISHED WRITING RESTART VELOCITIES SMD 3577100 -11.3351 -4.71614 -30.0609 0 0 -115.353 PRESSURE: 3577100 -11302.8 307.381 118.218 307.381 -11706.5 -18.161 133.254 -27.5341 -13237.3 GPRESSURE: 3577100 1244.43 74.1991 -119.106 101.112 843.337 -9.52266 -27.8889 -136.248 -1003.75 PRESSAVG: 3577100 835.24 31.3604 160.673 31.3604 413.044 42.5024 177.328 28.722 -1184.46 GPRESSAVG: 3577100 830.301 30.9238 160.229 40.1857 406.28 44.4319 172.264 30.9735 -1186.01 ENERGY: 3577100 6288.7437 12150.8183 4990.5744 250.0492 -113546.8687 1428.0724 2.0978 0.0000 35379.9581 -53056.5548 309.9772 -88436.5129 -52871.3439 309.5237 -12082.2124 361.3390 456657.6486 21.2732 16.8573 SMD 3577200 -11.103 -4.93201 -30.0958 0 0 -103.606 PRESSURE: 3577200 -11370 157.8 98.6638 157.8 -12152.2 20.1014 112.259 16.7844 -13755.2 GPRESSURE: 3577200 857.011 -58.2883 66.8788 -60.4722 230.832 -56.5005 -0.774829 -111.922 -1477.3 PRESSAVG: 3577200 789.224 73.8718 86.1042 73.8718 341.698 0.628164 99.4855 -9.04494 -1134.63 GPRESSAVG: 3577200 790.552 76.4029 86.9811 79.6723 336.102 -5.62268 108.633 -5.29621 -1137.44 ENERGY: 3577200 6389.2082 12226.1994 5042.2703 230.5256 -113689.3162 1419.9899 1.9081 0.0000 35336.0575 -53043.1571 309.5926 -88379.2146 -52855.0598 308.6772 -12425.7879 -129.8183 456127.0130 -1.2353 -3.5960 SMD 3577300 -10.7311 -4.55255 -30.2538 0 0 -49.0621 PRESSURE: 3577300 -12022.6 280.643 113.656 280.643 -11680.9 270.455 127.798 274.846 -13293.2 GPRESSURE: 3577300 128.308 114.449 104.162 171.497 249.674 306.826 187.721 276.492 -1431.63 PRESSAVG: 3577300 785.008 109.594 80.0959 109.594 391.939 44.2791 96.3588 45.7853 -1179.78 GPRESSAVG: 3577300 790.82 106.07 75.5559 100.443 388.696 53.5822 108.889 40.5819 -1185.45 ENERGY: 3577300 6459.2535 12172.7535 5037.6072 213.8548 -112849.9271 914.6706 1.6472 0.0000 35063.8990 -52986.2413 307.2081 -88050.1403 -52804.8300 309.4471 -12332.2142 -351.2158 457267.9274 -0.9445 -1.9768 SMD 3577400 -10.9356 -4.95717 -29.9412 0 0 -158.013 PRESSURE: 3577400 -11074.2 160.875 12.941 160.875 -11425.6 -67.0179 28.2164 -79.2165 -13651.7 GPRESSURE: 3577400 616.752 -29.9699 -307.505 41.9726 400.891 30.9967 -165.918 -93.5168 -1562.43 PRESSAVG: 3577400 779.056 69.9466 -57.4952 69.9466 406.627 137.583 -42.2264 131.718 -1173.03 GPRESSAVG: 3577400 779.811 77.5582 -49.4451 69.5574 409.217 140.927 -61.7254 138.438 -1166.75 ENERGY: 3577400 6456.6796 12195.6292 4997.0852 238.8643 -113374.6935 1308.9408 1.7490 0.0000 35131.1259 -53044.6196 307.7971 -88175.7455 -52861.2626 308.1001 -12050.4999 -181.5969 457117.7989 4.2159 7.4271 SMD 3577500 -10.6015 -4.69266 -30.556 0 -0 55.231 PRESSURE: 3577500 -11500 325.839 134.029 325.839 -12204.3 219.524 145.998 222.271 -13791.3 GPRESSURE: 3577500 354.306 187.29 205.224 178.455 -29.6378 168.353 12.6629 132.199 -1629.95 PRESSAVG: 3577500 662.477 5.09886 -2.43218 5.09886 476.348 121.232 10.4162 117.235 -1074.86 GPRESSAVG: 3577500 663.973 -3.09366 -2.8483 3.03859 481.058 106.182 11.3303 103.119 -1074.45 ENERGY: 3577500 6422.2480 12052.0681 5044.3546 235.1258 -112991.3674 941.4736 1.4913 0.0000 35187.3498 -53107.2563 308.2897 -88294.6061 -52921.8167 309.1436 -12498.5397 -435.0933 457566.2227 21.3225 23.5271 SMD 3577600 -10.7446 -4.80509 -30.225 0 0 -60.0931 PRESSURE: 3577600 -10985.9 -273.119 -92.4509 -273.119 -12035.7 176.316 -73.0672 180.612 -13273.3 GPRESSURE: 3577600 975.126 -87.5135 50.8925 -305.207 159.732 64 -44.9275 21.7485 -962.068 PRESSAVG: 3577600 778.969 100.639 -7.32687 100.639 431.112 153.548 7.07863 159.568 -1152.38 GPRESSAVG: 3577600 779.351 115.121 -9.77337 98.2383 432.424 160.583 6.47953 163.855 -1157.58 ENERGY: 3577600 6376.2406 12263.0616 5055.7946 240.0182 -113293.5419 1232.7782 2.1527 0.0000 35018.7828 -53104.7131 306.8128 -88123.4959 -52924.1419 309.3225 -12098.2816 57.5964 456318.8195 19.2339 18.0660 SMD 3577700 -11.0406 -4.95403 -29.9722 0 0 -148.255 PRESSURE: 3577700 -11732.2 216.087 446.271 216.087 -12188.7 -246.791 470.297 -249.846 -13320.7 GPRESSURE: 3577700 615.867 259.393 289.134 94.6072 261.826 -148.774 314.836 -241.422 -990.017 PRESSAVG: 3577700 809.08 12.4602 47.0906 12.4602 348.29 62.3902 67.364 62.1057 -1145.7 GPRESSAVG: 3577700 809.479 -2.97544 45.2672 18.22 343.742 75.1927 72.3944 61.3055 -1139.56 ENERGY: 3577700 6236.1902 12263.5274 4986.2358 259.3205 -113365.2589 1219.1653 2.5321 0.0000 35300.7448 -53097.5427 309.2832 -88398.2876 -52909.2487 308.5344 -12413.8938 -37.4414 455930.9516 3.8916 4.5521 SMD 3577800 -10.8088 -4.83435 -30.416 0 -0 5.54278 PRESSURE: 3577800 -10851.8 -0.13498 156.977 -0.13498 -12454.9 165.164 170.614 161.147 -13239.6 GPRESSURE: 3577800 1499.52 -102.282 10.8927 -39.6316 170.592 141.871 152.779 -99.9477 -784.458 PRESSAVG: 3577800 931.051 17.5726 -6.11259 17.5726 257.854 13.5221 12.7977 9.17905 -1164.18 GPRESSAVG: 3577800 929.852 15.8643 -10.1262 14.7098 254.928 9.25352 2.09049 19.0796 -1164.71 ENERGY: 3577800 6368.3330 12125.4747 5036.8909 241.3846 -113717.4742 1486.4917 0.8939 0.0000 35309.5701 -53148.4353 309.3605 -88458.0054 -52962.2781 309.1954 -12182.1029 295.2184 454323.4206 8.2414 6.6885 SMD 3577900 -11.1329 -5.08134 -29.8981 0 0 -174.701 PRESSURE: 3577900 -11418 -379.199 -336.918 -379.199 -12483.4 462.073 -318.902 452.007 -13195.8 GPRESSURE: 3577900 740.611 -128.853 -273.123 -163.839 36.1946 404.198 -116.098 271.576 -1164.79 PRESSAVG: 3577900 880.923 -143.693 -4.2593 -143.693 300.138 148.446 12.3806 143.566 -1118.58 GPRESSAVG: 3577900 875.151 -128.62 0.762901 -141.469 309.262 146.549 13.4633 125.741 -1125.86 ENERGY: 3577900 6341.1359 12238.6542 5038.9044 242.3138 -113347.7139 1144.3240 2.1793 0.0000 35081.0117 -53259.1907 307.3580 -88340.2024 -53077.9513 308.7917 -12365.7555 -129.3271 455559.8747 20.8279 19.5177 SMD 3578000 -11.4431 -4.87516 -30.0875 0 0 -109.24 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3578000 -11662.3 -241.84 125.92 -241.84 -11935.9 281.209 139.595 268.412 -13174.7 GPRESSURE: 3578000 549.74 -164.999 -18.711 -440.986 424.424 105.945 -19.2605 153.535 -1167.47 PRESSAVG: 3578000 795.159 -142.137 -25.6372 -142.137 336.061 101.841 -9.77468 90.8665 -1217.51 GPRESSAVG: 3578000 792.947 -149.165 -30.9539 -152.362 332.321 96.0297 -1.08565 100.971 -1210.06 TIMING: 3578000 CPU: 53224.1, 0.0230011/step Wall: 53224.1, 0.0230011/step, 23.5186 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3578000 6392.7843 12158.8318 5000.5162 233.9085 -113545.1111 1283.2123 3.4562 0.0000 35183.6605 -53288.7412 308.2574 -88472.4017 -53104.0514 308.8036 -12257.6380 -64.4361 455323.3072 -28.7627 -28.2648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3578000 WRITING COORDINATES TO DCD FILE AT STEP 3578000 WRITING COORDINATES TO RESTART FILE AT STEP 3578000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3578000 FINISHED WRITING RESTART VELOCITIES SMD 3578100 -10.888 -4.76319 -30.4291 0 -0 9.06712 PRESSURE: 3578100 -11205.6 -97.0959 72.3435 -97.0959 -11957.7 232.052 84.1118 209.95 -13188.5 GPRESSURE: 3578100 846.019 -86.6031 208.628 -16.7653 163.274 180.977 -43.1331 -6.21853 -1325.45 PRESSAVG: 3578100 837.695 -100.97 -50.0766 -100.97 336.37 34.0875 -39.6547 16.4412 -1069.65 GPRESSAVG: 3578100 845.871 -103.648 -50.052 -97.4843 328.706 41.252 -47.8951 7.64868 -1081.68 ENERGY: 3578100 6380.7275 12289.6500 5041.4280 239.5636 -113296.9323 1130.3722 3.9799 0.0000 34945.0050 -53266.2061 306.1664 -88211.2111 -53077.3399 308.5693 -12117.2568 -105.3848 456321.1246 34.8065 30.9649 SMD 3578200 -11.0932 -4.69725 -30.1514 0 0 -87.7559 PRESSURE: 3578200 -11704.9 -56.5045 -166.025 -56.5045 -12276 -54.7151 -154.401 -76.0147 -13217.1 GPRESSURE: 3578200 472.649 1.88549 -3.98053 -123.27 -26.0257 -179.93 -37.0788 -99.2845 -1387.25 PRESSAVG: 3578200 1001.36 -10.5445 29.8416 -10.5445 326.149 -9.72314 41.0746 -30.6829 -1262.84 GPRESSAVG: 3578200 995.897 -1.82109 29.8987 -17.5157 335.555 -17.1918 41.9017 -24.017 -1254.15 ENERGY: 3578200 6333.0963 12151.3014 5014.8875 262.1169 -113440.4994 1212.3105 3.7015 0.0000 35259.7686 -53203.3166 308.9242 -88463.0852 -53018.3809 308.3305 -12399.3335 -313.5408 456495.7437 21.5537 25.7688 SMD 3578300 -11.4833 -4.66807 -29.982 0 0 -146.962 PRESSURE: 3578300 -11266.6 70.9385 -179.332 70.9385 -11349.3 -201.895 -166.675 -224.071 -12812.7 GPRESSURE: 3578300 1179.55 -50.3414 -145.991 -91.3444 850.509 -2.69559 -71.9567 -42.6255 -848.055 PRESSAVG: 3578300 710.784 -196.06 100.852 -196.06 354.513 -75.9086 113.532 -96.3908 -1074.8 GPRESSAVG: 3578300 712.2 -203.983 104.401 -185.058 358.358 -62.9616 117.656 -89.7603 -1073.92 ENERGY: 3578300 6279.8796 12250.8567 5032.8513 228.0956 -113675.1551 1525.9863 2.5037 0.0000 35191.9655 -53163.0163 308.3301 -88354.9818 -52977.4305 308.8760 -11809.5410 394.0001 455192.0232 -3.1688 -1.1206 SMD 3578400 -11.4013 -4.70784 -29.8613 0 0 -189.233 PRESSURE: 3578400 -12092.6 -148.471 69.8347 -148.471 -12074.2 124.366 81.9547 111.695 -13202.4 GPRESSURE: 3578400 696.398 -135.085 193.016 21.0613 407.831 128.368 191.837 45.7734 -1134.11 PRESSAVG: 3578400 901.925 -149.377 30.4501 -149.377 345.44 -32.5456 43.0185 -49.695 -1182.73 GPRESSAVG: 3578400 903.014 -144.116 34.5209 -141.712 341.194 -33.4705 37.9033 -48.5057 -1191.34 ENERGY: 3578400 6303.4450 12302.3244 5022.5482 258.9073 -113480.4042 1216.5654 2.2604 0.0000 35154.8198 -53219.5339 308.0047 -88374.3536 -53026.5414 308.4433 -12456.4197 -9.9616 456017.6184 21.5465 17.6228 SMD 3578500 -11.5287 -4.7387 -30.0576 0 0 -121.37 PRESSURE: 3578500 -11220.5 -423.68 332.891 -423.68 -11959.5 -143.043 342.202 -157.276 -12906.9 GPRESSURE: 3578500 987.311 -209.218 361.586 -249.22 522.136 -27.9338 129.202 -200.268 -832.957 PRESSAVG: 3578500 802.016 -126.051 63.1134 -126.051 300.7 -36.8006 74.2554 -50.2723 -1023.07 GPRESSAVG: 3578500 798.698 -127.933 62.0874 -128.975 301.21 -45.9922 74.1146 -53.2639 -1018.87 ENERGY: 3578500 6419.0073 12240.4873 5015.3867 262.1000 -113407.8876 1217.6114 1.9331 0.0000 35111.7348 -53139.6270 307.6272 -88251.3618 -52958.2222 308.3621 -12028.9778 225.4970 455875.3659 26.5477 27.0113 SMD 3578600 -10.9798 -4.39429 -30.078 0 0 -114.646 PRESSURE: 3578600 -10807.1 14.2729 207.696 14.2729 -11533.1 -438.887 212.826 -448.309 -13318.5 GPRESSURE: 3578600 1006.87 -28.3458 97.0435 201.331 603.033 -433.285 97.2021 -255.812 -1171.1 PRESSAVG: 3578600 864.192 46.3113 93.3725 46.3113 306.367 -12.4258 100.323 -25.4341 -1076.99 GPRESSAVG: 3578600 864.209 47.2907 93.0309 41.0961 298.359 -18.7762 99.7862 -30.5583 -1078.64 ENERGY: 3578600 6358.2880 12205.6727 5024.7516 241.4482 -113440.9761 1286.6190 0.6075 0.0000 35252.2872 -53071.3019 308.8586 -88323.5891 -52888.9067 308.9311 -11886.2144 146.2662 454929.1383 31.1906 27.9746 SMD 3578700 -11.312 -4.72498 -30.2027 0 0 -71.6817 PRESSURE: 3578700 -10911.9 -204.658 -120.846 -204.658 -11093.9 -282.192 -112.948 -294.899 -13455.5 GPRESSURE: 3578700 1044.67 -162.473 -150.059 -339.666 775.232 -177.15 -8.24307 -100.706 -1165.9 PRESSAVG: 3578700 794.628 -13.682 79.4734 -13.682 332.906 -104.754 85.076 -114.097 -1372.42 GPRESSAVG: 3578700 795.438 -10.3419 83.6778 -17.2066 343.322 -86.2867 86.1007 -113.169 -1367.41 ENERGY: 3578700 6416.4365 12171.2251 5072.1905 246.6846 -113438.6287 1273.7738 1.0166 0.0000 35243.1584 -53014.1433 308.7786 -88257.3017 -52825.6569 309.3812 -11820.4616 217.9994 454743.1300 -81.6287 -76.2153 SMD 3578800 -11.197 -4.56367 -30.0161 0 0 -136.846 PRESSURE: 3578800 -11335.2 -209.612 -9.50084 -209.612 -11313.2 -95.8159 -3.66892 -107.503 -13063.5 GPRESSURE: 3578800 626.007 -239.189 161.506 -59.6685 661.16 143.974 128.31 -1.09888 -1259.31 PRESSAVG: 3578800 778.365 -39.3835 22.6962 -39.3835 504.26 -114.229 33.1412 -126.394 -1261.78 GPRESSAVG: 3578800 787.1 -46.9089 18.7526 -37.3041 493.631 -112.292 35.6628 -130.638 -1263.82 ENERGY: 3578800 6506.9073 12143.9381 4984.4518 233.6276 -113277.8960 1174.3519 0.9560 0.0000 35162.9079 -53070.7554 308.0755 -88233.6633 -52886.1413 308.7665 -11903.9455 9.2875 455333.5323 6.9471 5.6386 SMD 3578900 -11.3079 -4.69203 -30.2924 0 0 -41.2096 PRESSURE: 3578900 -11737.3 -283.481 -154.574 -283.481 -11941.7 -547.394 -156.115 -557.517 -13147 GPRESSURE: 3578900 349.037 -6.69346 49.2866 64.8377 123.386 -315.506 -32.9417 -274.916 -1435.53 PRESSAVG: 3578900 753.701 -137.462 -63.0707 -137.462 469.105 -169.67 -60.3799 -178.233 -1187.73 GPRESSAVG: 3578900 750.573 -122.817 -61.1765 -139.735 476.401 -171.473 -56.4825 -178.177 -1191.98 ENERGY: 3578900 6353.1437 12166.6554 5029.2338 238.4231 -113036.3881 1098.1452 2.1387 0.0000 35155.2505 -52993.3977 308.0084 -88148.6482 -52804.0435 309.1401 -12275.3377 -321.0347 457047.0576 11.6934 11.6662 SMD 3579000 -11.245 -5.16697 -29.6661 0 0 -259.112 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3579000 -11170.5 -246.206 -246.017 -246.206 -11458.6 -57.6854 -242.797 -73.4357 -13107.8 GPRESSURE: 3579000 1070.85 60.5108 -46.4139 8.2643 739.804 -165.62 86.0471 -171.774 -699.856 PRESSAVG: 3579000 663.497 -119.171 22.1651 -119.171 467.852 -51.1946 21.5864 -66.3858 -1164.17 GPRESSAVG: 3579000 664.5 -120.809 26.0283 -112.512 472.88 -59.7703 22.6471 -58.0643 -1155.97 TIMING: 3579000 CPU: 53247, 0.0228982/step Wall: 53247, 0.0228982/step, 23.407 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3579000 6348.2985 12150.4419 5044.9644 246.2307 -113343.7257 1473.1993 2.0996 0.0000 35169.6809 -52908.8103 308.1349 -88078.4912 -52727.5886 308.8481 -11912.3127 370.2646 456565.7654 -10.9401 -6.1959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3579000 WRITING COORDINATES TO DCD FILE AT STEP 3579000 WRITING COORDINATES TO RESTART FILE AT STEP 3579000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3579000 FINISHED WRITING RESTART VELOCITIES SMD 3579100 -11.6027 -4.69628 -29.9371 0 0 -165.333 PRESSURE: 3579100 -11976.2 30.2386 -176.451 30.2386 -11701.6 12.2845 -167.839 -0.560196 -13474.7 GPRESSURE: 3579100 342.208 -3.62946 -93.6353 26.1157 331.33 -20.257 65.6709 68.2446 -1314.84 PRESSAVG: 3579100 701.754 -66.1273 -16.4571 -66.1273 431.247 -46.6759 -10.482 -60.9973 -1149.31 GPRESSAVG: 3579100 697.283 -76.6569 -16.4403 -77.6637 429.079 -47.753 -6.77364 -59.6812 -1149.95 ENERGY: 3579100 6480.6667 12226.9171 4989.1351 244.4113 -113219.5770 1143.4172 2.4270 0.0000 35145.0113 -52987.5914 307.9187 -88132.6027 -52809.8016 309.3852 -12384.1790 -213.7660 458021.4832 -5.4361 -7.8631 SMD 3579200 -11.4125 -4.96907 -30.0788 0 0 -116.439 PRESSURE: 3579200 -11154.4 -178.364 -153.202 -178.364 -11817.9 47.1861 -148.83 38.4511 -13591.2 GPRESSURE: 3579200 712.837 47.281 13.9926 79.746 648.683 86.9614 -48.1814 72.2507 -1326.55 PRESSAVG: 3579200 689.06 32.4952 26.7004 32.4952 502.238 -136.458 34.1109 -147.326 -1198.5 GPRESSAVG: 3579200 689.61 26.4837 12.604 40.4687 504.637 -133.195 22.2779 -147.963 -1198.61 ENERGY: 3579200 6426.7890 12210.3363 5058.8968 236.9851 -113435.4994 1304.2658 1.9127 0.0000 35062.9257 -53133.3881 307.1995 -88196.3138 -52950.3273 308.7662 -12187.8228 11.6571 456009.9562 -2.4006 -1.4532 LDB: ============= START OF LOAD BALANCING ============== 53259.3 LDB: ============== END OF LOAD BALANCING =============== 53259.3 SMD 3579300 -11.2193 -5.03206 -29.9738 0 0 -153.256 PRESSURE: 3579300 -11525.9 -303.647 -166.56 -303.647 -11721.9 -442.243 -156.404 -460.473 -13763.8 GPRESSURE: 3579300 273.864 20.8542 -113.857 -132.887 372.667 -186.569 0.174469 -236.481 -1444.87 PRESSAVG: 3579300 814.614 -8.74318 35.7738 -8.74318 528.175 19.4142 42.8293 5.77161 -1221.05 GPRESSAVG: 3579300 820.356 -2.66125 33.4382 5.35498 524.274 13.8643 52.5569 9.31336 -1222.17 ENERGY: 3579300 6304.5863 12210.6856 4945.1229 253.9200 -113238.4202 1093.4795 2.4591 0.0000 35344.2212 -53083.9457 309.6641 -88428.1669 -52892.6782 309.4894 -12337.2274 -266.1131 456568.4076 40.5782 40.8198 LDB: ============= START OF LOAD BALANCING ============== 53261.6 LDB: TIME 53261.6 LOAD: AVG 1.5143 MAX 1.55169 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23066 LDB: TIME 53261.6 LOAD: AVG 1.5143 MAX 1.55169 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23066 LDB: ============== END OF LOAD BALANCING =============== 53261.6 SMD 3579400 -11.5068 -5.02025 -30.1444 0 0 -94.3621 PRESSURE: 3579400 -11084.7 -244.778 29.4003 -244.778 -11415.6 -290.237 43.289 -303.944 -13619.6 GPRESSURE: 3579400 914.921 5.86414 151.275 -146.699 378.234 69.4599 213.819 -157.393 -1260.64 PRESSAVG: 3579400 879.366 42.1332 18.0977 42.1332 412.583 -63.1011 28.73 -76.6632 -1212.42 GPRESSAVG: 3579400 878.426 45.9328 28.4425 35.0649 409.673 -57.7113 21.1646 -75.8733 -1214.32 ENERGY: 3579400 6277.2549 12262.5011 5055.7967 254.4919 -113338.7032 1276.3057 2.1154 0.0000 35104.8010 -53105.4365 307.5664 -88210.2376 -52928.3708 309.0329 -12039.9687 10.8399 456975.1477 26.5108 24.5922 SMD 3579500 -11.6693 -4.55202 -29.9402 0 0 -165.625 PRESSURE: 3579500 -11201.2 -279.661 57.4798 -279.661 -11659.5 -230.809 72.4553 -247.51 -13154.7 GPRESSURE: 3579500 931.53 -44.0313 -128.973 -92.8263 609.205 -132.739 116.745 -55.4288 -1092.65 PRESSAVG: 3579500 802.344 -140.375 -29.5048 -140.375 400.139 -81.9727 -14.3398 -98.2201 -1245.06 GPRESSAVG: 3579500 804.696 -127.042 -41.8937 -149.701 404.43 -82.1192 -7.33061 -99.823 -1245.66 ENERGY: 3579500 6401.9753 12114.5238 5037.0908 234.2866 -113632.2327 1454.5880 2.9436 0.0000 35200.5178 -53186.3069 308.4050 -88386.8247 -53003.6328 308.8315 -12005.1516 149.3618 456529.5242 -14.1920 -12.1793 SMD 3579600 -12.015 -4.47262 -29.5643 0 0 -296.567 PRESSURE: 3579600 -11446.6 -285.186 160.951 -285.186 -12341.1 85.6708 172.678 77.7478 -12839.2 GPRESSURE: 3579600 700.567 -187.675 -89.6763 -231.326 252.468 -40.5438 214.214 -95.4926 -738.308 PRESSAVG: 3579600 811.804 -53.763 69.9935 -53.763 346.729 -85.3376 85.5472 -97.1301 -1261.31 GPRESSAVG: 3579600 805.213 -66.8487 82.9306 -57.614 353.889 -85.7843 91.4319 -97.4409 -1257.55 ENERGY: 3579600 6330.0904 12160.5699 5004.8165 238.2078 -113570.6077 1410.7593 2.4507 0.0000 35239.9223 -53183.7907 308.7503 -88423.7130 -53006.5401 309.0453 -12208.9432 71.5757 457051.6928 -34.2581 -32.8157 SMD 3579700 -11.7692 -4.16975 -29.8878 0 0 -184.536 PRESSURE: 3579700 -11664.7 -555.161 -16.4169 -555.161 -13060.7 -270.41 -6.81406 -276.087 -13635.2 GPRESSURE: 3579700 377.165 -393.357 -105.33 -337.513 -311.565 -190.545 -164.913 -373.635 -1356.11 PRESSAVG: 3579700 868.34 -128.601 62.2351 -128.601 305.494 -58.8401 72.4052 -64.6467 -1109.23 GPRESSAVG: 3579700 874.778 -141.179 53.5213 -113.058 295.645 -58.7835 55.472 -73.2388 -1114.12 ENERGY: 3579700 6450.4710 12115.6600 4982.3333 250.4873 -113381.8357 1220.8819 2.0264 0.0000 35143.5025 -53216.4732 307.9055 -88359.9757 -53028.3386 308.5267 -12786.8667 -430.1687 457349.5175 21.5333 18.7662 SMD 3579800 -11.0776 -4.0631 -30.1357 0 0 -98.7771 PRESSURE: 3579800 -11009.6 -335.291 158.021 -335.291 -11880.9 424.54 169.153 419.035 -13051.1 GPRESSURE: 3579800 1197.12 -273.922 128.368 -96.5549 727.69 407.922 70.0738 127.361 -1066.46 PRESSAVG: 3579800 838.494 -157.178 3.91531 -157.178 355.415 53.2281 16.1033 48.9715 -1162.36 GPRESSAVG: 3579800 831.613 -145.13 1.97525 -156.234 354.948 57.2821 25.4652 51.7073 -1165.74 ENERGY: 3579800 6251.9704 12331.6185 5019.0617 237.9517 -113679.9274 1546.3235 1.7767 0.0000 35097.1521 -53194.0728 307.4994 -88291.2249 -53008.0470 308.9338 -11980.5435 286.1172 457064.0311 10.5165 6.9402 SMD 3579900 -11.4069 -3.87364 -30.0969 0 0 -112.602 PRESSURE: 3579900 -11634.8 -464.989 -194.744 -464.989 -12103.6 196.196 -178.717 182.591 -12817.4 GPRESSURE: 3579900 380.617 -177.873 -187.642 -299.561 455.983 55.7018 -196.404 -49.0012 -895.952 PRESSAVG: 3579900 690.28 -183.909 -37.2377 -183.909 350.949 -33.5381 -24.765 -40.5335 -1111.33 GPRESSAVG: 3579900 691.985 -186.435 -39.6942 -188.981 357.804 -38.349 -18.4032 -40.5308 -1104 ENERGY: 3579900 6256.6276 12155.1116 4995.0811 257.5897 -113733.1493 1353.2845 2.1878 0.0000 35449.5543 -53263.7128 310.5869 -88713.2670 -53069.0393 308.7908 -12185.2558 -19.7840 456896.7005 -23.3678 -18.0685 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3580000 -11.8795 -3.99887 -29.9306 0 0 -170.71 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3580000 -11436.5 150.688 143.327 150.688 -12270.8 -33.8652 157.125 -48.7539 -13517.5 GPRESSURE: 3580000 464.822 19.7015 241.29 209.564 194.484 -50.5077 8.23345 -142.897 -1619.82 PRESSAVG: 3580000 755.426 -179.566 11.3305 -179.566 266.688 26.1811 27.7935 11.5915 -952.673 GPRESSAVG: 3580000 747.94 -179.667 12.1865 -185.077 265.613 26.698 11.0965 9.82519 -953.168 TIMING: 3580000 CPU: 53270.1, 0.023101/step Wall: 53270.1, 0.023101/step, 23.6079 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580000 6446.1445 12086.7520 4958.4948 258.8998 -113427.3794 1248.2983 1.8402 0.0000 35130.8915 -53296.0582 307.7950 -88426.9497 -53111.3804 309.6658 -12408.2401 -320.1704 457652.9886 23.1473 20.1284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3580000 WRITING COORDINATES TO DCD FILE AT STEP 3580000 WRITING COORDINATES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART VELOCITIES SMD 3580100 -11.5583 -4.47463 -29.954 0 0 -162.916 PRESSURE: 3580100 -11173.5 -30.446 -146.948 -30.446 -11666.4 -195.588 -142.451 -213.843 -12210.8 GPRESSURE: 3580100 1018.54 1.913 -98.6047 139.403 1024.43 -171.294 -144.781 -215.729 -261.388 PRESSAVG: 3580100 670.329 -105.031 -32.9341 -105.031 319.307 -13.6717 -25.241 -29.451 -1060.12 GPRESSAVG: 3580100 679.092 -98.7455 -21.8996 -108.089 314.005 -8.11105 -18.4491 -27.8318 -1059.24 ENERGY: 3580100 6394.4859 12260.8734 4997.3564 255.8962 -113749.5097 1555.9402 2.3529 0.0000 35010.3989 -53272.2058 306.7393 -88282.6047 -53095.1148 309.0789 -11683.5937 593.8609 455712.9675 -23.4942 -22.0470 SMD 3580200 -11.5886 -4.47834 -30.2499 0 0 -60.4918 PRESSURE: 3580200 -11824.5 -1033.11 -161.743 -1033.11 -12310 304.421 -153.534 281.427 -13946.6 GPRESSURE: 3580200 112.547 -587.403 25.7176 -505.847 132.692 276.965 -181.831 54.8588 -1982.21 PRESSAVG: 3580200 595.999 -136.363 -23.8068 -136.363 410.161 116.834 -19.0927 96.6575 -1006.5 GPRESSAVG: 3580200 600.05 -130.624 -33.5409 -128.012 411.287 116.272 -17.2548 96.4011 -1013.73 ENERGY: 3580200 6260.6064 12112.6266 5021.4787 264.6781 -112989.7753 889.4544 2.0574 0.0000 35201.9352 -53236.9385 308.4175 -88438.8737 -53052.7263 308.2566 -12693.6964 -578.9915 458838.0026 -0.1123 -0.7969 SMD 3580300 -11.0882 -4.50577 -29.8837 0 0 -188.035 PRESSURE: 3580300 -11287.8 -479.168 -303.547 -479.168 -11551.1 343.736 -290.593 307.248 -13107.6 GPRESSURE: 3580300 705.226 -308.469 -90.9755 -138.36 500.09 260.739 -93.9721 323.455 -895.819 PRESSAVG: 3580300 769.255 -117.377 -25.7443 -117.377 362.691 54.9718 -11.7755 28.1345 -1204.15 GPRESSAVG: 3580300 766.282 -130.717 -23.2927 -118.616 355.96 45.9666 -24.0675 38.6652 -1198.58 ENERGY: 3580300 6358.5492 12125.7731 4967.1711 257.5927 -113603.2366 1495.4670 3.7908 0.0000 35140.6324 -53254.2603 307.8804 -88394.8927 -53077.0783 308.4455 -11982.1575 103.1654 456694.1059 -24.0671 -25.4470 SMD 3580400 -11.4411 -4.64184 -30.1718 0 0 -88.294 PRESSURE: 3580400 -11411.9 -79.6615 -211.228 -79.6615 -11900.5 60.9857 -198.456 30.5543 -13590.6 GPRESSURE: 3580400 676.278 -12.9756 74.0279 92.1127 402.732 3.72064 -40.7891 -19.5576 -1246 PRESSAVG: 3580400 848.75 -44.7395 24.4087 -44.7395 362.42 14.3627 36.3084 -24.8458 -1159.91 GPRESSAVG: 3580400 852.629 -48.3981 26.7802 -46.9654 363.508 15.0982 42.9332 -29.8597 -1160.32 ENERGY: 3580400 6356.8087 12140.7135 4985.2126 247.1375 -113619.8715 1439.4023 2.9344 0.0000 35147.2645 -53300.3979 307.9385 -88447.6624 -53117.2692 308.2249 -12300.9790 -55.6622 456228.0793 17.0854 18.6075 SMD 3580500 -11.0825 -4.81042 -29.8183 0 0 -211.443 PRESSURE: 3580500 -10861.4 -218.626 115.192 -218.626 -11977.3 -140.41 127.177 -171.476 -12768.3 GPRESSURE: 3580500 710.69 -174.341 232.075 -20.9883 189.759 -277.311 126.994 -157.765 -937.26 PRESSAVG: 3580500 736.406 -125.88 -64.8654 -125.88 247.105 71.9686 -53.1742 43.4183 -1071.25 GPRESSAVG: 3580500 733.055 -120.221 -58.3211 -118.684 256.097 80.0154 -50.6202 37.935 -1074.34 ENERGY: 3580500 6268.1685 12220.3007 4994.2674 234.8507 -113312.8453 1117.1710 2.6107 0.0000 35243.5778 -53231.8986 308.7823 -88475.4764 -53043.6027 308.3254 -11868.9756 -12.2703 456737.7701 -29.2465 -28.3968 SMD 3580600 -11.3921 -4.69623 -30.6037 0 -0 61.0339 PRESSURE: 3580600 -11299.3 -282.8 171.419 -282.8 -11635.6 463.548 181.807 435.32 -13316.2 GPRESSURE: 3580600 761.324 -171.801 264.545 -57.7895 414.167 119.164 263.801 119.782 -1431.17 PRESSAVG: 3580600 825.543 -117.786 36.1644 -117.786 348.066 116.329 49.0149 87.6695 -1108.04 GPRESSAVG: 3580600 829.589 -122.91 21.3536 -123.214 348.305 106.406 46.7244 80.7633 -1102.7 ENERGY: 3580600 6237.2981 12048.8989 4980.5819 260.5416 -113141.6079 1029.4555 3.1328 0.0000 35326.8369 -53254.8622 309.5118 -88581.6991 -53064.5755 308.1931 -12083.6954 -85.2278 457181.2939 21.8579 25.0651 SMD 3580700 -10.9911 -4.78667 -30.517 0 -0 30.5646 PRESSURE: 3580700 -11949.2 -95.7281 -111.67 -95.7281 -11574.9 374.262 -103.03 351.302 -13599.3 GPRESSURE: 3580700 440.21 55.9236 -110.488 224.099 367.319 185.667 -78.6405 123.907 -1525.9 PRESSAVG: 3580700 850.11 -73.1564 -14.7333 -73.1564 258.113 159.317 -5.43578 133.8 -1129.49 GPRESSAVG: 3580700 857.986 -71.4785 -8.10736 -73.3234 251.455 163.352 3.36832 144.01 -1128.22 ENERGY: 3580700 6428.3411 12161.5504 4977.4176 237.8479 -113332.4714 1086.6048 2.5449 0.0000 35273.6854 -53164.4794 309.0461 -88438.1648 -52980.4741 308.4836 -12374.4466 -239.4553 457058.0938 -7.0894 -6.2585 SMD 3580800 -11.2338 -4.6703 -30.5511 0 -0 42.0666 PRESSURE: 3580800 -11514.4 -131.391 169.917 -131.391 -11748.9 266.963 177.558 246.707 -13557.6 GPRESSURE: 3580800 768.773 -72.0542 34.8849 65.8866 421.671 0.454883 141.439 13.0832 -1317.44 PRESSAVG: 3580800 788.554 -12.8352 58.1778 -12.8352 323.559 123.309 64.9128 104.954 -1095.22 GPRESSAVG: 3580800 780.512 -14.7555 57.0079 -14.0916 324.35 127.889 63.0062 93.8121 -1096.64 ENERGY: 3580800 6459.7609 12181.0272 4973.2674 267.8184 -113354.3252 1169.5397 1.6353 0.0000 35140.3821 -53160.8942 307.8782 -88301.2763 -52980.7305 308.5418 -12273.6258 -42.3320 456747.2713 5.6298 2.7401 SMD 3580900 -11.363 -4.36239 -30.1447 0 0 -99.4484 PRESSURE: 3580900 -11199 -215.065 -146.049 -215.065 -11313.6 215.419 -140.301 195.378 -12907.7 GPRESSURE: 3580900 1206.05 -98.4447 -30.4705 -170.663 863.883 263.636 -71.1958 136.283 -714.88 PRESSAVG: 3580900 785.335 -161.06 27.6635 -161.06 277.787 97.1626 37.2394 74.9201 -1085.95 GPRESSAVG: 3580900 772.159 -158.075 39.1999 -159.198 291.983 96.3535 25.7906 85.2884 -1086.78 ENERGY: 3580900 6325.7898 12088.8189 5044.4939 248.7003 -113232.3574 1298.6458 1.1379 0.0000 35068.9755 -53155.7953 307.2526 -88224.7708 -52974.5756 308.7020 -11806.7557 451.6856 457034.4332 -7.6091 -7.5449 SMD 3581000 -11.5806 -4.30565 -29.9507 0 0 -167.184 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3581000 -11928.4 -73.7631 -109.911 -73.7631 -11978.5 327.765 -98.6601 321.804 -13183.3 GPRESSURE: 3581000 417.486 -134.121 142.974 -258.854 241.157 230.838 93.1948 252.946 -882.005 PRESSAVG: 3581000 732.959 -122.843 11.3089 -122.843 242.584 89.5938 20.4251 76.8216 -989.771 GPRESSAVG: 3581000 734.437 -121.196 14.1604 -122.582 236.774 82.9969 31.2123 84.284 -992.652 TIMING: 3581000 CPU: 53293.3, 0.0232223/step Wall: 53293.3, 0.0232223/step, 23.7255 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3581000 6310.2497 12069.3604 5048.9198 246.1565 -113296.9201 1280.6961 0.8363 0.0000 35206.7479 -53133.9533 308.4596 -88340.7012 -52952.0021 308.7272 -12363.3922 -74.4542 457808.0005 -4.7430 -7.1471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3581000 WRITING COORDINATES TO DCD FILE AT STEP 3581000 WRITING COORDINATES TO RESTART FILE AT STEP 3581000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3581000 FINISHED WRITING RESTART VELOCITIES SMD 3581100 -11.641 -4.73717 -29.9388 0 0 -171.693 PRESSURE: 3581100 -11645.4 -28.0566 -91.3632 -28.0566 -12376.8 212.324 -79.8939 208.96 -12946.8 GPRESSURE: 3581100 610.348 -83.6587 -44.5742 -221.458 90.3156 170.185 103.394 54.5123 -994.455 PRESSAVG: 3581100 717.734 -113.828 0.576728 -113.828 288.353 200.961 14.5539 200.119 -942.076 GPRESSAVG: 3581100 728.182 -111.527 -13.8981 -122.954 289.161 207.467 11.4408 187.858 -949.697 ENERGY: 3581100 6386.4738 12183.7445 5031.4117 260.2413 -113325.7346 1089.3129 0.6522 0.0000 35189.6747 -53184.2236 308.3100 -88373.8983 -52995.6364 308.8151 -12322.9710 -97.9305 456282.4098 21.3372 22.5487 SMD 3581200 -11.7856 -5.01668 -29.786 0 0 -225.095 PRESSURE: 3581200 -11603.2 225.043 -40.392 225.043 -11935.3 156.903 -35.9095 145.882 -13020.1 GPRESSURE: 3581200 500.361 77.7707 -22.8937 130.58 264.501 112.821 111.856 231.993 -1257.68 PRESSAVG: 3581200 723.892 -2.99695 -17.4963 -2.99695 343.175 -1.52389 -8.78805 -9.91766 -1053.95 GPRESSAVG: 3581200 724.473 -2.6135 -12.7508 2.59265 341.934 0.390591 1.30334 -4.89807 -1050.51 ENERGY: 3581200 6308.0246 12345.0254 5016.0112 248.7910 -113153.7333 937.2181 0.6122 0.0000 35143.6019 -53154.4489 307.9064 -88298.0509 -52971.8459 309.2378 -12186.2085 -164.2722 455957.9892 4.3732 5.2972 SMD 3581300 -11.573 -5.00714 -29.7949 0 0 -222.371 PRESSURE: 3581300 -11065.4 -251.462 -180.693 -251.462 -11774.5 50.7858 -170.268 28.7331 -13322.9 GPRESSURE: 3581300 1177.93 -188.282 -56.4638 -60.4899 476.313 16.3402 82.5248 168.339 -1153.65 PRESSAVG: 3581300 675.464 -126.251 47.6552 -126.251 382.342 148.975 55.3987 133.063 -1120.46 GPRESSAVG: 3581300 672.859 -125.368 52.1587 -120.338 375.665 140.935 42.0156 140.558 -1109.69 ENERGY: 3581300 6376.0524 12175.4859 4953.4411 242.6302 -113180.1865 1183.1377 1.9794 0.0000 35145.9307 -53101.5291 307.9268 -88247.4597 -52919.4731 308.7516 -12054.2411 166.8660 455396.7284 -20.8836 -20.3889 SMD 3581400 -11.4829 -4.87023 -30.1146 0 0 -111.656 PRESSURE: 3581400 -10976 -504.276 -384.334 -504.276 -11384.1 -389.363 -374.657 -405.884 -12728.9 GPRESSURE: 3581400 1110.67 -115.161 -140.343 -172.502 811.579 -159.161 -143.434 -164.229 -639.786 PRESSAVG: 3581400 828.115 -142.829 -19.5222 -142.829 354.69 28.973 -8.70677 11.3165 -1099.35 GPRESSAVG: 3581400 821.456 -149.96 -29.1111 -137.482 358.462 32.8118 -0.71539 14.2724 -1101.04 ENERGY: 3581400 6359.5954 12207.0330 5036.0740 230.8073 -113404.9614 1344.2872 1.3522 0.0000 35112.3614 -53113.4508 307.6327 -88225.8122 -52929.0844 308.7440 -11696.3319 427.4860 455854.6800 27.8176 26.2943 SMD 3581500 -11.389 -4.82008 -29.817 0 0 -215.393 PRESSURE: 3581500 -12143 -427.232 -500.449 -427.232 -12146.9 -133.256 -487.724 -151.621 -13554.9 GPRESSURE: 3581500 200.721 -64.9155 -237.946 -200.074 162.818 152.193 -262.247 91.0397 -1349.98 PRESSAVG: 3581500 726.222 -80.9409 48.4766 -80.9409 391.597 -33.0952 59.0116 -51.7273 -1162.58 GPRESSAVG: 3581500 730.085 -78.7145 50.3113 -93.7587 386.464 -35.4014 61.4071 -52.6329 -1160.96 ENERGY: 3581500 6405.6133 12194.7156 5025.5663 260.4130 -113229.4880 1151.6649 3.1031 0.0000 35078.8090 -53109.6028 307.3387 -88188.4118 -52924.2835 308.1551 -12614.9642 -328.8123 457099.5026 -14.9203 -14.8033 SMD 3581600 -11.6947 -5.07991 -29.9541 0 0 -168.094 PRESSURE: 3581600 -11861.2 -495.066 65.8925 -495.066 -11900.4 283.362 78.912 258.358 -13111 GPRESSURE: 3581600 488.099 -116.592 239.934 -287.706 468.5 137.334 110.385 139.907 -986.99 PRESSAVG: 3581600 663.747 -92.7808 10.6024 -92.7808 423.754 -50.2086 22.4043 -72.104 -1069.19 GPRESSAVG: 3581600 669.26 -86.0476 4.32105 -89.0603 429.039 -53.839 15.138 -72.4045 -1078.65 ENERGY: 3581600 6324.4114 12148.1242 5092.7107 239.2352 -113166.7321 1091.6955 3.3811 0.0000 35110.8908 -53156.2831 307.6198 -88267.1738 -52966.5647 309.0272 -12290.8940 -10.1303 456883.7828 6.1035 6.5487 SMD 3581700 -11.6592 -4.77957 -29.8715 0 0 -197.136 PRESSURE: 3581700 -11679.9 -361.418 -51.4033 -361.418 -11705.2 -60.9081 -42.4764 -90.5176 -13523.6 GPRESSURE: 3581700 807.355 -393.131 -37.7362 -425.461 396.379 -51.5412 -16.7202 -169.602 -1221.55 PRESSAVG: 3581700 727.788 -153.078 -5.56225 -153.078 447.209 -102.886 5.68636 -132.964 -1161.27 GPRESSAVG: 3581700 722.15 -161.082 2.82117 -152.838 444.104 -90.2027 -5.98677 -144.505 -1157.23 ENERGY: 3581700 6341.7976 12154.1068 5032.6796 237.4936 -113390.7449 1242.5729 3.3735 0.0000 35312.2098 -53066.5111 309.3836 -88378.7208 -52883.7681 308.8220 -12302.9024 -5.9397 456503.7953 4.5751 3.0073 SMD 3581800 -11.6937 -4.9961 -30.138 0 0 -104.931 PRESSURE: 3581800 -11096.4 56.7169 29.6694 56.7169 -11469.7 -152.893 33.9254 -187.254 -13296 GPRESSURE: 3581800 1143.77 163.819 92.6792 -19.9827 615.549 -165.287 -107.569 -194.019 -976.873 PRESSAVG: 3581800 771.22 -25.2458 12.7903 -25.2458 317.763 17.4977 19.6749 -17.7666 -1104.65 GPRESSAVG: 3581800 777.686 -32.4042 16.6239 -32.2432 318.767 14.081 29.976 -5.52628 -1105.03 ENERGY: 3581800 6256.7924 12329.9034 4975.6329 265.7047 -113332.5644 1290.8143 3.0998 0.0000 35124.8651 -53085.7517 307.7422 -88210.6168 -52907.6575 309.5414 -11954.0510 260.8166 455433.6634 -5.2235 -2.8591 SMD 3581900 -11.4654 -5.032 -30.5237 0 -0 28.7203 PRESSURE: 3581900 -11845 358.672 96.5861 358.672 -12399.8 -50.6505 105.904 -66.8225 -13005.1 GPRESSURE: 3581900 654.774 246.5 189.248 412.184 38.2427 -136.77 84.255 -139.147 -1134.82 PRESSAVG: 3581900 817.852 46.4944 -13.3319 46.4944 322.131 26.859 -7.75268 2.12224 -1118.15 GPRESSAVG: 3581900 813.628 58.3889 -17.264 50.6508 327.688 21.2472 -5.05 -4.10107 -1114.63 ENERGY: 3581900 6293.5811 12110.7283 4989.4004 247.4174 -113636.7529 1240.4938 1.9971 0.0000 35664.0821 -53089.0528 312.4665 -88753.1349 -52896.1463 309.2777 -12416.6385 -147.2681 455782.1817 7.2775 8.8944 SMD 3582000 -11.5516 -5.15308 -30.2288 0 0 -74.0658 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3582000 -11196.1 172.014 0.513931 172.014 -11876.9 -71.3558 1.47902 -73.8119 -13111 GPRESSURE: 3582000 1084.7 262.079 107.243 -69.9458 640.779 -138.769 40.5062 -185.925 -715.805 PRESSAVG: 3582000 866.684 84.4667 19.095 84.4667 251.398 -26.5945 24.4739 -34.946 -1171.41 GPRESSAVG: 3582000 858.927 72.5984 18.9823 69.5782 248.695 -27.3829 32.4076 -28.4517 -1172.94 TIMING: 3582000 CPU: 53316.3, 0.0229629/step Wall: 53316.3, 0.0229629/step, 23.454 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3582000 6355.1556 12303.1346 5054.0171 226.6661 -113942.6596 1419.8285 0.6664 0.0000 35260.5156 -53322.6757 308.9307 -88583.1913 -53140.5731 309.4358 -12061.3172 336.5565 455362.7851 -17.7749 -21.7727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3582000 WRITING COORDINATES TO DCD FILE AT STEP 3582000 WRITING COORDINATES TO RESTART FILE AT STEP 3582000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3582000 FINISHED WRITING RESTART VELOCITIES SMD 3582100 -11.7348 -4.83525 -30.2817 0 0 -56.0432 PRESSURE: 3582100 -11575.2 -17.0994 166.601 -17.0994 -12925.6 0.136247 174.524 0.581343 -13172.5 GPRESSURE: 3582100 854.757 -127.989 -29.1554 -82.7247 -168.821 3.2418 -144.886 25.262 -979.924 PRESSAVG: 3582100 881.691 85.5957 36.7496 85.5957 352.675 -23.3192 38.8989 -25.1026 -1075.48 GPRESSAVG: 3582100 883.826 84.912 46.4225 97.1062 348.681 -14.6442 23.6634 -30.7008 -1075.59 ENERGY: 3582100 6340.6614 12214.2640 5050.9657 249.1760 -113570.6178 1240.9193 0.8793 0.0000 35115.8684 -53357.8837 307.6634 -88473.7521 -53175.6870 308.7954 -12557.7604 -97.9961 455669.1425 52.9621 52.3041 SMD 3582200 -11.2296 -4.86011 -30.3553 0 0 -30.8201 PRESSURE: 3582200 -11294.9 284.435 565.279 284.435 -11738.4 206.293 571.849 204.598 -13022.4 GPRESSURE: 3582200 915.72 18.7753 415.498 36.8531 728.373 193.527 559.14 241.447 -1001.53 PRESSAVG: 3582200 821.945 47.3174 201.988 47.3174 250.865 103.403 210.643 102.005 -1088.68 GPRESSAVG: 3582200 825.785 58.1938 193.146 39.4712 250.81 94.1554 216.713 102.063 -1090.51 ENERGY: 3582200 6366.7641 12339.5679 5012.2783 231.2432 -113792.6394 1437.9289 0.7117 0.0000 35091.1032 -53313.0421 307.4464 -88404.1453 -53129.0619 308.2545 -12018.5704 214.1890 455767.5894 -5.2900 -4.6370 SMD 3582300 -11.4535 -4.72737 -30.1432 0 0 -104.851 PRESSURE: 3582300 -11846.4 152.086 284.541 152.086 -12234.2 137.701 293.411 131.094 -13114.9 GPRESSURE: 3582300 486.063 12.423 281.476 -125.209 78.3323 98.3916 170.96 144.873 -955.014 PRESSAVG: 3582300 781.275 9.59494 159.543 9.59494 358.664 -5.31327 165.045 -11.5207 -1090.32 GPRESSAVG: 3582300 780.654 7.00605 158.936 16.6447 355.569 -8.89914 167.655 -14.5232 -1089.87 ENERGY: 3582300 6388.3007 12179.8193 5000.5442 230.4625 -113389.7183 1213.8744 1.1932 0.0000 35097.4354 -53278.0886 307.5019 -88375.5240 -53102.7239 308.4969 -12398.5009 -130.2065 456228.6988 16.5389 15.4496 SMD 3582400 -11.7049 -5.28875 -29.7721 0 0 -234.103 PRESSURE: 3582400 -11630.7 398.918 65.605 398.918 -12102.3 191.275 75.3091 181.386 -13033.4 GPRESSURE: 3582400 672.218 33.1082 137.608 96.692 139.372 -5.63501 -111.47 -39.5616 -1129.23 PRESSAVG: 3582400 776.419 -18.6091 127.336 -18.6091 346.348 109.394 137.663 106.543 -1166.64 GPRESSAVG: 3582400 772.354 -22.5659 127.967 -7.45614 348.266 109.194 133.682 113.797 -1162.41 ENERGY: 3582400 6235.5872 12214.6662 4992.9681 243.5467 -113572.1878 1304.7542 1.9349 0.0000 35308.1998 -53270.5307 309.3485 -88578.7304 -53078.9969 308.9947 -12255.4613 -105.8802 456275.8590 -14.6230 -13.9314 SMD 3582500 -11.7295 -5.41331 -30.1356 0 0 -108.172 PRESSURE: 3582500 -11120.3 306.152 349.247 306.152 -11450.9 183.944 360.887 174.383 -12863.1 GPRESSURE: 3582500 1245.92 93.0488 37.8789 167.679 572.749 190.19 199.33 71.3781 -990.813 PRESSAVG: 3582500 834.341 10.4216 103.925 10.4216 262.255 34.8369 114.609 24.3285 -1117.4 GPRESSAVG: 3582500 843.656 11.9428 93.0172 -0.255407 262.982 43.8115 112.885 18.4167 -1125.81 ENERGY: 3582500 6389.3212 12218.8229 4984.6571 262.9471 -113736.6420 1572.2017 2.0437 0.0000 35063.5761 -53243.0722 307.2052 -88306.6482 -53065.4320 308.5595 -11811.4150 275.9508 455679.6817 -6.9358 -6.3914 SMD 3582600 -11.4588 -4.90556 -29.9074 0 0 -187.813 PRESSURE: 3582600 -11271.5 70.5058 -188.859 70.5058 -12168.1 152.815 -175.783 149.123 -13100.1 GPRESSURE: 3582600 938.201 79.0719 -193.906 40.7042 377.827 -23.4787 -158.392 51.4783 -989.077 PRESSAVG: 3582600 766.337 -8.29886 83.8132 -8.29886 466.685 52.0187 97.3908 44.3901 -1196.85 GPRESSAVG: 3582600 762.646 -8.95321 94.1587 -5.80808 473.839 57.9599 107.506 41.7348 -1196.2 ENERGY: 3582600 6379.4553 12244.1542 5015.6542 254.4884 -113673.2920 1375.7621 1.9423 0.0000 35242.7695 -53159.0661 308.7752 -88401.8356 -52973.0068 309.1001 -12179.8874 108.9836 456368.7336 12.0573 13.4293 SMD 3582700 -11.4576 -4.73113 -30.2572 0 0 -66.6445 PRESSURE: 3582700 -11043.1 -246.447 118.732 -246.447 -12089.4 -190.685 127.717 -190.157 -13016.2 GPRESSURE: 3582700 1148.34 -254.614 93.2128 8.33681 543.482 -211.96 181.698 -34.1942 -910.855 PRESSAVG: 3582700 813.416 -38.3404 40.102 -38.3404 317.775 -17.0932 49.4062 -19.1206 -1132.49 GPRESSAVG: 3582700 817.655 -35.4187 40.9875 -43.2479 311.845 -23.2046 42.6285 -13.1212 -1118.63 ENERGY: 3582700 6455.5600 12269.7562 4984.7819 269.5329 -113777.5022 1486.1386 1.3749 0.0000 35136.7659 -53173.5917 307.8465 -88310.3576 -52994.1639 308.9339 -12049.5971 260.3214 455615.9618 -0.4318 3.6242 SMD 3582800 -11.4635 -4.77479 -30.3456 0 0 -36.2604 PRESSURE: 3582800 -12036.5 304.688 -325.956 304.688 -11696.7 -152.858 -308.576 -154.196 -13102 GPRESSURE: 3582800 443.293 59.1662 -125.66 134.025 34.15 -122.895 -112.22 -69.2046 -1176.56 PRESSAVG: 3582800 814.746 34.7838 -16.7669 34.7838 385.532 -0.0628752 -3.40345 -2.27117 -1015.34 GPRESSAVG: 3582800 812.022 36.9675 -20.649 44.3711 379.219 6.10989 1.87184 -1.22737 -1022.7 ENERGY: 3582800 6364.4473 12311.6200 4999.0834 264.4950 -113412.7646 1230.2772 1.7685 0.0000 34999.0608 -53242.0124 306.6400 -88241.0732 -53058.2318 308.5654 -12278.4137 -233.0390 456191.8909 61.6447 56.1803 SMD 3582900 -11.7988 -5.06957 -29.976 0 0 -165.015 PRESSURE: 3582900 -11478.8 458.799 -174.213 458.799 -12186.6 -21.2205 -154.201 -25.5605 -12919.9 GPRESSURE: 3582900 924.59 181.918 -5.83871 228.24 456.636 26.5339 -37.7256 25.3367 -793.283 PRESSAVG: 3582900 810.128 -33.5181 39.6903 -33.5181 249.213 -66.9193 58.8905 -70.0909 -1101.77 GPRESSAVG: 3582900 816.554 -46.5938 36.2199 -30.2608 261.218 -77.3567 62.111 -66.7804 -1104.89 ENERGY: 3582900 6352.8356 12275.3536 4973.5295 244.4022 -113440.3924 1285.3315 2.8451 0.0000 35115.8177 -53190.2771 307.6630 -88306.0948 -53004.9915 308.8733 -12195.0974 195.9812 455542.0379 -14.1419 -9.0390 SMD 3583000 -11.8952 -4.99373 -30.3132 0 0 -48.2047 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3583000 -10883.2 -100.656 -83.6558 -100.656 -11874.2 183.667 -67.8941 169.358 -13255.7 GPRESSURE: 3583000 1408.3 62.7567 -41.1726 -34.5999 443.094 117.737 -148.786 61.7105 -886.211 PRESSAVG: 3583000 897.856 67.3707 -30.5555 67.3707 264.689 36.6382 -12.4752 25.3165 -1153.66 GPRESSAVG: 3583000 896.246 76.9907 -26.3313 55.6567 260.853 36.8256 -24.015 29.5806 -1149.87 TIMING: 3583000 CPU: 53339.2, 0.0229363/step Wall: 53339.2, 0.0229363/step, 23.4205 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3583000 6438.0176 12271.3641 4986.5821 254.0128 -113973.2356 1464.4803 3.1650 0.0000 35289.4074 -53266.2064 309.1838 -88555.6138 -53086.1020 309.5022 -12004.3632 321.7266 455221.7237 2.9617 2.4090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3583000 WRITING COORDINATES TO DCD FILE AT STEP 3583000 WRITING COORDINATES TO RESTART FILE AT STEP 3583000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3583000 FINISHED WRITING RESTART VELOCITIES SMD 3583100 -11.8126 -5.10123 -30.3986 0 0 -18.9138 PRESSURE: 3583100 -11542 -590.818 -111.458 -590.818 -12252.2 346.661 -97.4051 324.827 -13814.1 GPRESSURE: 3583100 837.763 -246.514 21.2059 -159.868 240.097 41.5976 9.00643 -27.9254 -1611.25 PRESSAVG: 3583100 965.119 9.3616 26.457 9.3616 293.429 57.676 42.8892 40.7432 -1182.9 GPRESSAVG: 3583100 952.514 18.1474 23.2513 23.1711 291.33 62.2003 40.0786 29.2696 -1184.33 ENERGY: 3583100 6329.2962 12303.0333 5018.8111 261.8149 -113525.0205 1186.0375 2.9396 0.0000 35234.5835 -53188.5044 308.7035 -88423.0879 -53005.0519 309.2409 -12536.0919 -177.7978 456386.1717 25.2180 19.8375 SMD 3583200 -11.8522 -5.29512 -30.2918 0 0 -56.3484 PRESSURE: 3583200 -11946.8 -7.48559 -44.9221 -7.48559 -12519.4 -140.282 -33.9585 -166.081 -13539.6 GPRESSURE: 3583200 632.902 126.853 -122.238 235.291 89.1494 -171.555 -29.9519 -238.959 -1522.98 PRESSAVG: 3583200 902.57 -5.56953 4.06255 -5.56953 177.893 71.2731 15.6398 49.192 -1095.67 GPRESSAVG: 3583200 906.368 -14.6726 1.39671 -4.58857 183.086 64.9882 24.6888 48.9876 -1095.62 ENERGY: 3583200 6453.3853 12322.2410 4976.6171 245.1629 -113278.8822 1033.6050 2.6971 0.0000 35052.6152 -53192.5586 307.1092 -88245.1739 -53014.0245 309.3739 -12668.5931 -266.9745 456817.7343 -5.0685 -2.0560 LDB: ============= START OF LOAD BALANCING ============== 53351.5 LDB: ============== END OF LOAD BALANCING =============== 53351.5 SMD 3583300 -11.4144 -4.76294 -30.7924 0 -0 117.208 PRESSURE: 3583300 -11478 -294.991 -107.063 -294.991 -12269.1 277.026 -96.0208 269.343 -13723.1 GPRESSURE: 3583300 782.822 -225.349 16.4633 -192.977 290.596 71.7048 21.8082 91.5738 -1713.23 PRESSAVG: 3583300 905.563 66.2676 41.1843 66.2676 294.26 122.839 52.6379 103.889 -1169.12 GPRESSAVG: 3583300 907.923 62.9226 46.7383 54.9778 297.445 137.503 53.2371 100.187 -1179.08 ENERGY: 3583300 6481.4949 12359.5942 5041.5075 260.9168 -113653.2622 1329.8656 1.4832 0.0000 34999.6544 -53178.7456 306.6452 -88178.4000 -52997.9266 308.9665 -12490.0579 -213.2718 455573.0837 10.2329 8.7618 LDB: ============= START OF LOAD BALANCING ============== 53353.9 LDB: TIME 53353.9 LOAD: AVG 1.51402 MAX 1.55625 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23204 LDB: TIME 53353.9 LOAD: AVG 1.51402 MAX 1.55625 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23204 LDB: ============== END OF LOAD BALANCING =============== 53353.9 SMD 3583400 -11.1124 -4.92836 -30.706 0 -0 86.8335 PRESSURE: 3583400 -11465.5 -60.1643 -44.1729 -60.1643 -11931.1 195.739 -42.2623 184.261 -13015.4 GPRESSURE: 3583400 622.27 112.128 125.453 189.786 500.54 299.501 -2.40281 11.0719 -934.51 PRESSAVG: 3583400 805.799 48.1234 114.921 48.1234 364.205 31.5451 122.786 24.0977 -1249.76 GPRESSAVG: 3583400 797.704 62.7933 110.478 44.0117 361.44 27.7257 122.397 26.1978 -1248.64 ENERGY: 3583400 6307.4380 12223.5122 4988.5062 249.9107 -113281.6996 1091.2216 2.6111 0.0000 35227.6042 -53190.8956 308.6424 -88418.4998 -52999.7347 308.4214 -12137.3478 62.7667 456203.1389 -26.5870 -29.8317 SMD 3583500 -11.2298 -5.53866 -30.2445 0 0 -73.8362 PRESSURE: 3583500 -11271.6 268.078 -73.6936 268.078 -11780.5 -240.526 -77.2432 -260.712 -12671 GPRESSURE: 3583500 1137.37 400.01 24.7882 254.132 782.419 -186.947 -56.9056 -292.145 -801.226 PRESSAVG: 3583500 814.457 98.8761 27.2086 98.8761 313.646 27.849 27.0318 12.7275 -1148.07 GPRESSAVG: 3583500 821.859 94.381 25.2117 95.0126 305.156 35.5153 29.6027 15.309 -1142.63 ENERGY: 3583500 6416.7589 12327.6224 5059.4543 249.9404 -113493.9946 1356.2448 1.0378 0.0000 34913.0294 -53169.9064 305.8862 -88082.9359 -52986.8075 308.3292 -11907.6808 372.8555 455394.2145 -6.6556 -5.2037 SMD 3583600 -11.6783 -5.21534 -30.4725 0 -0 5.02504 PRESSURE: 3583600 -11631.3 185.991 -84.3513 185.991 -11670.7 -125.396 -81.4652 -126.276 -13077.2 GPRESSURE: 3583600 773.284 66.3458 -119.092 37.0568 706.603 -212.787 78.4477 -58.4239 -1348.42 PRESSAVG: 3583600 752.481 179.896 72.32 179.896 437.859 -6.06589 74.664 -16.217 -1158.73 GPRESSAVG: 3583600 747.824 166.512 82.1276 176.516 441.335 -14.1575 65.2076 -22.8055 -1160.6 ENERGY: 3583600 6448.4577 12288.4186 5053.3210 260.3105 -113309.6949 1121.8411 0.5541 0.0000 34880.3652 -53256.4269 305.6001 -88136.7921 -53069.0166 307.7196 -12126.3668 43.8218 455156.7356 10.5362 9.5209 SMD 3583700 -11.5964 -5.31551 -30.3401 0 0 -41.3217 PRESSURE: 3583700 -11209.6 -109.728 -124.383 -109.728 -11583.1 80.6698 -126.782 85.1338 -13003.7 GPRESSURE: 3583700 1338.08 -37.8914 203.957 -16.8623 846.677 -41.2126 169.102 -182.151 -785.926 PRESSAVG: 3583700 668.764 -1.79772 67.7332 -1.79772 392.461 -100.451 67.0972 -98.2539 -1158.45 GPRESSAVG: 3583700 662.361 -7.55426 67.4885 16.9494 391.826 -113.657 74.1813 -90.688 -1153.36 ENERGY: 3583700 6271.5480 12257.2878 5015.5311 250.1855 -113502.8058 1333.9769 0.6677 0.0000 35104.6819 -53268.9268 307.5654 -88373.6087 -53078.9809 308.0322 -11932.1083 466.2781 453948.5792 -32.4091 -33.0589 SMD 3583800 -11.6302 -4.99772 -30.4427 0 0 -6.00286 PRESSURE: 3583800 -12173.4 -75.0061 64.5961 -75.0061 -12056 -452.868 66.1063 -445.68 -14046 GPRESSURE: 3583800 157.638 -183.255 158.924 -95.4006 93.6067 -223.595 165.638 -335.278 -2084.61 PRESSAVG: 3583800 694.115 74.9242 -27.2173 74.9242 510.039 16.771 -28.2304 23.4975 -1170.42 GPRESSAVG: 3583800 696.517 85.9075 -21.4052 70.5825 517.731 16.1537 -35.6928 29.8438 -1175.64 ENERGY: 3583800 6448.0015 12524.8934 4978.9699 251.7380 -113442.4861 1049.7371 0.3666 0.0000 34919.6503 -53269.1294 305.9443 -88188.7797 -53085.2874 308.0493 -12758.4632 -611.1229 455835.4275 11.2433 12.8699 SMD 3583900 -11.5927 -5.14727 -30.1703 0 0 -100.973 PRESSURE: 3583900 -11074.5 373.842 104.376 373.842 -11026.7 -82.5411 103.211 -74.8154 -12800.8 GPRESSURE: 3583900 1183 321.181 154.471 297.508 946.16 -23.0047 124.982 29.0669 -607.629 PRESSAVG: 3583900 698.894 125.831 30.9552 125.831 573.377 -26.0244 31.8326 -17.2259 -1241.07 GPRESSAVG: 3583900 699.461 128.006 18.961 131.059 562.852 -20.1437 32.946 -17.8908 -1236.63 ENERGY: 3583900 6400.1065 12057.2881 5020.2868 231.1842 -113725.1053 1413.8051 0.3401 0.0000 35251.5187 -53350.5759 308.8519 -88602.0946 -53168.4228 309.0288 -11634.0042 507.1760 455250.5666 10.4002 8.5596 SMD 3584000 -12.0534 -5.3449 -29.997 0 0 -161.551 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3584000 -11382.6 301.815 -181.135 301.815 -11050 -147.5 -174.335 -154.254 -13522 GPRESSURE: 3584000 703.824 289.422 -254.572 247.057 914.216 -164.647 -106.394 -179.384 -1384.82 PRESSAVG: 3584000 697.259 162.716 113.196 162.716 569.989 -97.814 116.203 -97.434 -1257.51 GPRESSAVG: 3584000 694.859 172.333 107.017 151.981 571.977 -97.3794 123.056 -110.925 -1259.85 TIMING: 3584000 CPU: 53362.5, 0.0232439/step Wall: 53362.5, 0.0232439/step, 23.7282 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3584000 6353.8001 12316.2400 4989.8940 234.6151 -113497.7390 1209.2797 0.5003 0.0000 35064.0152 -53329.3947 307.2091 -88393.4099 -53143.1700 308.1772 -11984.8505 77.7392 455364.9187 3.2448 2.3304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3584000 WRITING COORDINATES TO DCD FILE AT STEP 3584000 WRITING COORDINATES TO RESTART FILE AT STEP 3584000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3584000 FINISHED WRITING RESTART VELOCITIES SMD 3584100 -11.8279 -4.81134 -30.2958 0 0 -58.1002 PRESSURE: 3584100 -11375.6 105.197 317.519 105.197 -12117.3 -112.155 322.482 -125.868 -13865.1 GPRESSURE: 3584100 719.119 11.8635 48.7448 56.9172 47.87 148.444 248.524 98.6204 -1789.68 PRESSAVG: 3584100 737.136 245.976 90.0032 245.976 521.528 -76.64 95.2792 -88.4072 -1185.83 GPRESSAVG: 3584100 742.268 234.025 102.23 243.658 528.496 -70.369 97.698 -89.9426 -1182.38 ENERGY: 3584100 6333.8850 12181.8730 5027.0087 255.5266 -113523.1596 1183.3801 0.6947 0.0000 35251.5350 -53289.2565 308.8520 -88540.7915 -53108.7462 308.1375 -12452.6542 -340.8980 455717.2342 24.2783 29.4622 SMD 3584200 -11.8681 -4.62598 -30.067 0 0 -137.923 PRESSURE: 3584200 -11372.4 419.862 478.556 419.862 -11478.6 -46.0421 476.205 -51.6836 -13139.3 GPRESSURE: 3584200 873.503 127.064 466.789 404.018 754.893 135.995 248.952 32.6424 -1129.82 PRESSAVG: 3584200 698.638 141.075 222.922 141.075 594.822 -43.8991 225.29 -52.9869 -1354.39 GPRESSAVG: 3584200 713.758 139.751 221.751 139.029 590.474 -55.4173 225.161 -30.3351 -1352.85 ENERGY: 3584200 6336.8231 12309.4014 4995.7847 249.1575 -113722.2898 1303.2687 0.9141 0.0000 35181.1084 -53345.8319 308.2350 -88526.9403 -53163.6398 308.5989 -11996.7868 166.1938 455578.4599 -20.3091 -16.2059 SMD 3584300 -12.2204 -4.83516 -30.2278 0 0 -82.4109 PRESSURE: 3584300 -11749.3 257.002 -60.7463 257.002 -11802.9 0.677335 -66.1292 -7.52127 -13632.8 GPRESSURE: 3584300 609.023 111.015 137.45 92.0497 672.516 131.284 152.683 92.1587 -1219.29 PRESSAVG: 3584300 705.023 217.501 149.573 217.501 627.911 -88.9292 147.12 -95.8129 -1362.97 GPRESSAVG: 3584300 701.665 220.361 144.575 223.565 625.342 -82.1276 143.597 -115.492 -1368.86 ENERGY: 3584300 6399.7093 12190.8704 4977.7724 245.0770 -113779.3585 1392.3140 1.4688 0.0000 35234.3508 -53337.7959 308.7015 -88572.1467 -53152.3215 308.9736 -12395.0106 20.7510 455101.2211 -10.0119 -13.9516 SMD 3584400 -11.9127 -4.75345 -30.1699 0 0 -102.859 PRESSURE: 3584400 -11700.9 -301.132 73.9395 -301.132 -11606.5 -117.834 62.0891 -126.278 -13777.8 GPRESSURE: 3584400 898.375 -320.727 380.027 -130.167 435.925 -118.661 140.341 -85.6153 -1606.01 PRESSAVG: 3584400 719.167 139.557 189.886 139.557 555.844 -81.6429 180.298 -85.2198 -1252.87 GPRESSAVG: 3584400 712.433 133.554 194.662 146.012 553.058 -79.4513 185.734 -82.3715 -1251.42 ENERGY: 3584400 6399.7376 12157.6391 4997.5387 219.3769 -113722.7396 1302.1731 2.5582 0.0000 35216.5336 -53427.1825 308.5454 -88643.7161 -53244.0132 307.6270 -12361.7026 -90.5688 454920.4129 7.3810 4.6889 SMD 3584500 -11.7449 -3.79799 -30.5316 0 -0 22.4299 PRESSURE: 3584500 -11173.3 -225.047 449.448 -225.047 -10935 223.3 446.125 210.98 -12802.8 GPRESSURE: 3584500 1203.31 -12.8765 409.459 -103.849 1110.35 175.19 418.561 113.984 -610.387 PRESSAVG: 3584500 675.302 48.1473 157.511 48.1473 631.316 -48.2497 147.077 -59.4159 -1304.17 GPRESSAVG: 3584500 682.374 58.1056 160.004 45.6456 631.26 -48.2204 134.651 -59.4534 -1309.61 ENERGY: 3584500 6444.2763 12352.8844 5045.5311 251.0237 -113993.1401 1567.7093 0.8817 0.0000 34981.7623 -53349.0711 306.4884 -88330.8334 -53166.9136 308.6482 -11637.0349 567.7587 454143.4991 0.8150 1.3421 SMD 3584600 -11.5962 -3.78039 -30.3449 0 0 -42.7508 PRESSURE: 3584600 -11424 -120.385 -212.584 -120.385 -11216.4 259.792 -211.868 247.47 -13804.6 GPRESSURE: 3584600 1029.25 99.9367 34.0897 -71.4237 724.124 150.69 72.1909 134.67 -1297.34 PRESSAVG: 3584600 750.922 30.2025 171.269 30.2025 588.472 -86.2467 170.912 -100.906 -1244.52 GPRESSAVG: 3584600 754.365 29.4164 161.774 20.198 588.754 -92.5091 180.698 -101.255 -1242.15 ENERGY: 3584600 6381.4421 12297.8460 5009.2727 255.3357 -113530.4081 1218.8221 0.9802 0.0000 35012.5726 -53354.1367 306.7584 -88366.7093 -53172.5747 308.5917 -12148.3173 152.0110 455748.1997 31.6251 33.6547 SMD 3584700 -11.639 -3.99042 -30.3566 0 0 -39.0523 PRESSURE: 3584700 -11605.5 45.2607 400.415 45.2607 -11702.1 -399.037 399.585 -410.193 -13290.8 GPRESSURE: 3584700 894.214 28.6166 232.522 164.141 491.601 -137.65 158.738 -247.828 -795.245 PRESSAVG: 3584700 653.822 86.635 93.2829 86.635 575.301 -103.094 93.1569 -113.893 -1256.66 GPRESSAVG: 3584700 646.552 90.91 96.1751 95.8113 571.807 -100.697 86.383 -118.878 -1261.17 ENERGY: 3584700 6372.5981 12252.4008 5013.6038 261.3821 -113904.3644 1418.9999 1.0687 0.0000 35167.6683 -53416.6428 308.1172 -88584.3111 -53230.4057 307.8148 -12199.4912 196.8566 455304.5175 -9.1796 -14.2699 SMD 3584800 -11.9073 -4.64286 -30.322 0 0 -51.4151 PRESSURE: 3584800 -12037.6 -368.552 333.236 -368.552 -11827.3 -482.578 335.441 -495.671 -13291.3 GPRESSURE: 3584800 636.66 -238.623 105.289 -223.676 315.385 -247.712 82.9345 -236.287 -1189.6 PRESSAVG: 3584800 717.853 56.9914 50.3406 56.9914 439.823 -125.88 51.0405 -137.335 -1269.6 GPRESSAVG: 3584800 719.223 48.4625 50.6685 55.2057 446.974 -117.712 61.6623 -133.126 -1262.91 ENERGY: 3584800 6406.6888 12298.2895 4956.2443 236.5736 -113561.1407 1212.3495 1.5243 0.0000 35080.7211 -53368.7498 307.3555 -88449.4708 -53177.9137 308.5684 -12385.4208 -79.1842 455907.2684 -37.3076 -32.2368 SMD 3584900 -12.0904 -5.17773 -30.3442 0 0 -44.058 PRESSURE: 3584900 -12012.7 40.2268 95.9442 40.2268 -12368.8 -38.0804 92.2596 -50.8711 -14185.8 GPRESSURE: 3584900 291.123 -27.9944 -31.1824 220.569 -84.9734 115.887 -57.6672 -67.5284 -2015.83 PRESSAVG: 3584900 785.973 3.78184 11.5423 3.78184 529.353 -170.473 9.9033 -183.82 -1236.51 GPRESSAVG: 3584900 781.743 3.84142 8.07479 7.68936 527.524 -186.075 12.3301 -176.266 -1225.05 ENERGY: 3584900 6523.3028 12336.5422 5041.4200 239.5328 -113589.7090 1084.3808 3.1629 0.0000 35007.9464 -53353.4211 306.7179 -88361.3676 -53171.1284 308.2431 -12855.7673 -603.2269 455248.2171 26.2728 28.0732 SMD 3585000 -12.2609 -4.77692 -30.2812 0 0 -66.289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3585000 -11322.6 4.07835 45.3971 4.07835 -11263.7 17.6612 43.047 -0.506043 -12789.3 GPRESSURE: 3585000 1044.61 -26.8164 308.539 37.6647 1178.35 -78.1369 176.571 -49.0038 -693.109 PRESSAVG: 3585000 769.607 71.117 -14.969 71.117 494.557 -137.313 -17.5751 -149.726 -1275.17 GPRESSAVG: 3585000 761.319 73.7473 -8.78525 65.5806 500.478 -131.801 -24.5875 -150.979 -1282.61 TIMING: 3585000 CPU: 53385.5, 0.0230293/step Wall: 53385.5, 0.0230293/step, 23.5027 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3585000 6378.3305 12098.5009 5016.9799 232.1192 -113612.5840 1257.2384 3.8719 0.0000 35218.8353 -53406.7079 308.5655 -88625.5432 -53227.4614 308.2268 -11791.8373 509.9495 454639.2419 -3.6671 -6.9368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3585000 WRITING COORDINATES TO DCD FILE AT STEP 3585000 WRITING COORDINATES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART VELOCITIES SMD 3585100 -12.6289 -4.84587 -30.3838 0 0 -30.9781 PRESSURE: 3585100 -11420.9 -94.0849 -59.2854 -94.0849 -12122.8 -567.247 -62.4314 -590.852 -13556.8 GPRESSURE: 3585100 538.231 -108.751 218.635 -89.9424 98.5083 -538.504 59.5413 -349.518 -1669.12 PRESSAVG: 3585100 747.51 104.164 90.9558 104.164 591.44 -33.813 87.5981 -56.133 -1285.96 GPRESSAVG: 3585100 751.078 106.65 98.1667 106.438 579.637 -33.3788 74.8578 -51.2168 -1286.26 ENERGY: 3585100 6320.9045 12313.1878 5017.6246 252.8589 -113334.6365 901.7801 2.5567 0.0000 35078.6389 -53447.0849 307.3372 -88525.7238 -53258.3380 308.5233 -12366.8377 -344.1258 456256.2262 17.6625 14.8168 SMD 3585200 -12.2028 -5.1373 -30.0934 0 0 -132.201 PRESSURE: 3585200 -11103.9 157.334 -338.873 157.334 -11772.2 -96.7094 -336.801 -119.522 -13196.6 GPRESSURE: 3585200 820.546 36.931 -214.93 166.612 367.337 -154.725 -46.8243 -92.3809 -1161.71 PRESSAVG: 3585200 764.7 101.511 51.2505 101.511 416.331 -81.7059 53.2048 -106.227 -1317.5 GPRESSAVG: 3585200 764.708 99.2725 42.5828 95.6455 419.902 -80.8861 75.3793 -124.325 -1320.61 ENERGY: 3585200 6411.8959 12338.2968 5016.7707 260.8577 -113535.1258 984.3466 1.5344 0.0000 35211.4155 -53310.0082 308.5005 -88521.4237 -53123.9342 308.0534 -12024.2657 8.7239 455820.3579 -45.4888 -45.3346 SMD 3585300 -12.2113 -4.9672 -30.2563 0 0 -75.9669 PRESSURE: 3585300 -11640 136.951 -203.341 136.951 -11498.8 -351.878 -202.833 -375.001 -13901.4 GPRESSURE: 3585300 667.771 201.835 -251.176 -89.3193 675.445 -312.021 -162.469 -305.034 -1392.15 PRESSAVG: 3585300 768.916 96.054 -38.7361 96.054 518.118 -95.9358 -37.7862 -120.713 -1257.57 GPRESSAVG: 3585300 776.593 93.7223 -36.8703 97.2199 521.062 -89.7188 -47.5359 -105.777 -1255.91 ENERGY: 3585300 6474.4801 12255.0478 5044.1478 260.4370 -113779.1998 1294.6113 1.5756 0.0000 35092.6995 -53356.2008 307.4604 -88448.9002 -53174.3013 309.4415 -12346.7395 -16.3125 454843.2605 9.8205 13.9150 SMD 3585400 -12.292 -5.07141 -30.3732 0 0 -35.7032 PRESSURE: 3585400 -11779.7 50.1401 -231.5 50.1401 -11286.5 -178.293 -228.69 -188.06 -13476.9 GPRESSURE: 3585400 874.433 -9.54607 -147.855 -143.839 866.189 28.8492 45.7747 -164.727 -788.891 PRESSAVG: 3585400 779.315 91.2385 -76.9761 91.2385 514.874 -33.2022 -76.5826 -53.1097 -1289.14 GPRESSAVG: 3585400 782.42 102.503 -96.2258 102.348 514.937 -43.491 -63.0923 -56.1604 -1288.47 ENERGY: 3585400 6328.9975 12255.9833 5015.2302 239.3843 -113691.4947 1262.9923 1.4944 0.0000 35221.1306 -53366.2821 308.5856 -88587.4127 -53184.3946 309.3067 -12181.0276 317.2438 454983.7533 1.6818 2.9608 SMD 3585500 -12.4449 -5.0541 -30.2502 0 0 -78.7951 PRESSURE: 3585500 -11669.3 367.646 -200.033 367.646 -12224.9 -211.354 -193.156 -223.076 -14126.4 GPRESSURE: 3585500 667.614 225.875 -151.228 -16.635 -1.38083 -52.3569 -50.0165 -379.479 -1847.88 PRESSAVG: 3585500 872.539 48.8375 -31.6303 48.8375 431.552 -152.117 -27.3376 -164.172 -1311.95 GPRESSAVG: 3585500 863.517 38.7853 -1.43341 49.0442 434.128 -153.349 -51.3053 -161.826 -1316.93 ENERGY: 3585500 6371.9628 12425.2382 5095.7592 252.4487 -113371.1162 904.8634 2.2076 0.0000 34951.3116 -53367.3247 306.2217 -88318.6363 -53181.9542 308.1214 -12673.5387 -393.8821 456317.0012 -2.6199 -6.4268 SMD 3585600 -12.2943 -4.93951 -30.2209 0 0 -89.3266 PRESSURE: 3585600 -11523.1 80.3294 -435.269 80.3294 -12115.6 -89.4897 -428.098 -96.2629 -14020.1 GPRESSURE: 3585600 596.463 73.0638 -268.965 100.215 -20.655 8.75654 -38.1666 -164.883 -1848.47 PRESSAVG: 3585600 830.195 124.417 25.1446 124.417 351.94 -30.0316 31.9653 -38.8083 -1164.04 GPRESSAVG: 3585600 830.716 134.162 22.0328 118.089 352.868 -19.7413 50.997 -44.9981 -1167.57 ENERGY: 3585600 6425.9274 12248.1407 4985.7333 224.0121 -113657.8759 1080.3120 1.7237 0.0000 35322.4605 -53369.5661 309.4734 -88692.0266 -53188.8670 308.4842 -12552.9385 -424.2198 456853.7018 6.0312 5.3388 SMD 3585700 -12.0246 -5.26505 -30.4765 0 0 -0.875505 PRESSURE: 3585700 -11149 -140.436 -521.161 -140.436 -11937.3 70.7518 -512.736 67.8489 -13171 GPRESSURE: 3585700 917.629 18.7946 -203.163 -31.0023 344.193 10.0062 -414.341 -39.8538 -1076.2 PRESSAVG: 3585700 913.744 89.0433 -49.4617 89.0433 342.059 -162.996 -43.3781 -169.108 -1259.73 GPRESSAVG: 3585700 910.293 76.7282 -62.6882 100.328 342.869 -167.768 -44.4458 -157.482 -1257.66 ENERGY: 3585700 6397.4911 12270.6008 5061.0034 245.2725 -113868.3811 1307.3044 1.0619 0.0000 35135.4705 -53450.1765 307.8351 -88585.6471 -53264.3127 308.1754 -12085.7507 61.8724 454637.7557 -1.3075 -1.4990 SMD 3585800 -11.7305 -4.99691 -30.914 0 -0 150.776 PRESSURE: 3585800 -11312.1 208.652 -153.01 208.652 -12127.9 -400.619 -152.902 -398.848 -13409.8 GPRESSURE: 3585800 669.492 251.684 -119.782 161.531 228.229 -256.083 -275.635 -260.783 -1424.47 PRESSAVG: 3585800 863.2 42.7075 -84.2741 42.7075 256.936 -42.1657 -79.3643 -42.626 -1206.82 GPRESSAVG: 3585800 867.652 48.3444 -80.1305 26.0191 250.699 -39.0737 -80.6535 -37.2786 -1207.46 ENERGY: 3585800 6375.2119 12119.8394 5025.6457 236.5285 -113554.0011 1093.4570 1.2634 0.0000 35127.6546 -53574.4007 307.7667 -88702.0553 -53390.2373 308.1012 -12283.2296 -175.5841 456210.8756 -28.8942 -29.7018 SMD 3585900 -11.5794 -5.05182 -30.5405 0 -0 20.6794 PRESSURE: 3585900 -11177.9 70.9432 264.729 70.9432 -11889.7 -18.5379 270.729 -26.8871 -13253.4 GPRESSURE: 3585900 801.028 82.2393 229.277 78.9141 312.149 76.9187 166.618 34.203 -1182.66 PRESSAVG: 3585900 900.872 62.8186 -94.3134 62.8186 297.17 -42.4677 -89.9262 -45.6312 -1208.32 GPRESSAVG: 3585900 896.682 71.5925 -93.2041 56.5185 303.44 -49.2856 -98.9716 -56.4805 -1208.8 ENERGY: 3585900 6364.8253 12296.7745 5041.6910 246.5773 -113626.9438 1167.3746 1.4068 0.0000 34958.3172 -53549.9772 306.2830 -88508.2944 -53365.0112 307.0868 -12106.9768 -23.1607 456098.6780 -3.4275 -2.8912 SMD 3586000 -11.748 -5.28978 -30.713 0 -0 80.2437 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3586000 -11415 215.806 192.134 215.806 -12145.9 -204.043 186.33 -213.746 -13089.8 GPRESSURE: 3586000 844.526 55.8714 -162.088 194.637 154.405 -20.12 -16.4738 58.6717 -1017.51 PRESSAVG: 3586000 796.85 11.3115 111.479 11.3115 274.544 -33.0227 108.839 -43.2389 -1167.72 GPRESSAVG: 3586000 803.625 3.70223 102.189 26.6605 269.057 -34.8288 116.741 -35.0946 -1165.41 TIMING: 3586000 CPU: 53408.6, 0.0231255/step Wall: 53408.6, 0.0231255/step, 23.5945 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3586000 6330.3717 12318.5693 4996.3072 254.3458 -113811.1400 1264.7347 1.4841 0.0000 35128.3291 -53516.9980 307.7726 -88645.3271 -53331.9396 307.6517 -12216.8817 -6.1920 456418.6847 -32.1092 -30.9085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3586000 WRITING COORDINATES TO DCD FILE AT STEP 3586000 WRITING COORDINATES TO RESTART FILE AT STEP 3586000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3586000 FINISHED WRITING RESTART VELOCITIES SMD 3586100 -11.5136 -5.45633 -30.5539 0 -0 24.6398 PRESSURE: 3586100 -11188.3 176.852 127.443 176.852 -12281.7 73.5927 127.884 60.4746 -13139.9 GPRESSURE: 3586100 1063.79 85.302 129.483 69.3184 357.391 41.928 -44.8946 -17.0878 -1130.96 PRESSAVG: 3586100 755.036 98.0862 81.8968 98.0862 382.286 17.9258 78.221 6.78444 -1098.75 GPRESSAVG: 3586100 754.49 107.139 86.0997 80.4705 382.087 19.7475 80.1605 -0.0590694 -1092.57 ENERGY: 3586100 6361.8782 12314.6234 5007.6871 241.8938 -113959.5537 1404.8087 0.7466 0.0000 35160.1137 -53467.8022 308.0510 -88627.9159 -53285.5753 308.2642 -12203.3049 96.7402 456695.9876 12.8573 14.6673 SMD 3586200 -11.737 -5.23807 -30.4929 0 -0 3.09976 PRESSURE: 3586200 -11851.6 324.681 368.5 324.681 -11420.7 155.941 367.745 147.299 -12687.2 GPRESSURE: 3586200 822.682 170.583 101.208 277.54 944.615 99.4869 73.6479 -31.0831 -642.435 PRESSAVG: 3586200 769.427 -6.17535 192.314 -6.17535 296.626 -72.3225 193.413 -84.1158 -1109.36 GPRESSAVG: 3586200 760.75 -13.9117 191.985 12.9983 300.207 -73.8452 180.183 -83.3695 -1111.11 ENERGY: 3586200 6342.9850 12269.2490 5026.6930 261.9167 -114091.0986 1555.1038 0.8231 0.0000 35063.5919 -53570.7361 307.2054 -88634.3280 -53386.0218 307.8919 -11986.5005 374.9539 456130.5917 -14.4369 -16.7163 SMD 3586300 -12.1472 -5.40605 -30.2352 0 0 -86.7673 PRESSURE: 3586300 -11920.1 345.655 -21.2016 345.655 -12216.1 -157.234 -17.5566 -168.18 -12746.6 GPRESSURE: 3586300 603.55 146.226 101.416 224.436 83.5283 -73.9472 35.8186 -34.0054 -1057.7 PRESSAVG: 3586300 656.123 93.7105 78.227 93.7105 389.417 -74.1444 81.6 -85.346 -1061.09 GPRESSAVG: 3586300 655.436 92.7304 90.413 84.0898 380.155 -71.9901 90.3521 -84.1379 -1067.68 ENERGY: 3586300 6343.4766 12392.3039 5031.4387 232.3545 -113833.2003 1177.1235 1.2324 0.0000 35147.4945 -53507.7762 307.9405 -88655.2707 -53325.1119 308.2580 -12294.2690 -123.5396 457498.6312 -5.1836 -10.6979 SMD 3586400 -11.8161 -5.02005 -30.0332 0 0 -157.296 PRESSURE: 3586400 -11824.1 49.1501 -218.023 49.1501 -12036.7 -40.5628 -207.24 -52.4704 -13004.3 GPRESSURE: 3586400 429.569 -104.887 -202.812 -55.2309 25.5428 117.706 -169.509 -22.6332 -1319.57 PRESSAVG: 3586400 709.416 47.8173 28.2246 47.8173 301.232 -86.692 31.579 -98.5758 -1034.81 GPRESSAVG: 3586400 712.872 47.7444 22.5394 56.3545 297.112 -85.0702 35.4567 -107.21 -1024.63 ENERGY: 3586400 6397.1170 12261.5572 5037.1322 251.5106 -113606.4450 1079.5287 1.1915 0.0000 35125.0177 -53453.3901 307.7436 -88578.4078 -53273.8577 307.8080 -12288.3859 -288.1543 457134.7893 -8.0552 -4.8828 SMD 3586500 -11.9283 -5.04488 -30.5467 0 -0 20.7544 PRESSURE: 3586500 -11318.7 -103.793 -33.583 -103.793 -11672.5 82.4604 -33.9916 66.2693 -12806.6 GPRESSURE: 3586500 1123.59 110.987 -62.7792 -26.1622 398.403 57.3085 -133.676 -42.2884 -761.907 PRESSAVG: 3586500 829.504 99.2747 50.6199 99.2747 310.067 -0.825284 55.7714 -16.9168 -1121.77 GPRESSAVG: 3586500 841.384 91.091 47.4655 91.6558 317.16 -4.02787 47.4934 -10.2003 -1127.33 ENERGY: 3586500 6362.4603 12262.2791 5029.5303 240.9685 -113725.7137 1365.4517 1.1190 0.0000 35120.7019 -53343.2029 307.7057 -88463.9048 -53163.0807 308.4869 -11932.5947 253.3617 455594.3348 5.9337 10.4039 SMD 3586600 -11.6837 -5.14777 -30.4693 0 0 -6.50092 PRESSURE: 3586600 -11036.5 -37.3193 45.4374 -37.3193 -11913.1 315.165 41.0569 307.071 -13494.3 GPRESSURE: 3586600 1299.1 -102.757 -27.5462 58.9441 312.25 202.02 -13.9027 253.598 -1070.37 PRESSAVG: 3586600 741.434 38.9358 4.5758 38.9358 416.622 -11.7946 3.41348 -26.0507 -1152.05 GPRESSAVG: 3586600 734.788 39.5596 6.12148 39.9151 425.153 -7.0195 8.67292 -18.0108 -1149.13 ENERGY: 3586600 6401.1928 12432.9953 5032.5896 251.5187 -114004.1801 1386.3066 1.0644 0.0000 35250.6535 -53247.8592 308.8443 -88498.5127 -53063.6725 309.0916 -12147.9552 180.3295 455813.0371 2.0006 3.6040 SMD 3586700 -12.2217 -5.36069 -30.062 0 0 -148.332 PRESSURE: 3586700 -11861.2 81.7523 238.666 81.7523 -11906.7 -21.9033 249.731 -29.1659 -13420.3 GPRESSURE: 3586700 503.336 -40.505 219.843 125.924 347.43 33.9175 224.814 -129.797 -1312.17 PRESSAVG: 3586700 835.191 -2.19814 103.878 -2.19814 433.956 8.36259 107.259 4.16286 -1251.59 GPRESSAVG: 3586700 832.011 4.67071 111.396 1.35887 431.113 -1.14507 106.068 -7.84672 -1251.68 ENERGY: 3586700 6288.3939 12422.5979 5091.7782 253.2217 -113615.9760 1247.5736 1.6751 0.0000 35046.3323 -53264.4031 307.0542 -88310.7355 -53070.6898 308.5053 -12396.0756 -153.8026 457394.2882 5.8522 3.8163 SMD 3586800 -12.2465 -5.22341 -29.7564 0 0 -254.86 PRESSURE: 3586800 -12295.8 -88.4732 340.02 -88.4732 -11640 -304.986 343.749 -312.723 -13510.5 GPRESSURE: 3586800 286.082 -114.625 455.71 -71.7766 408.482 -162.041 148.477 -166.565 -1160.61 PRESSAVG: 3586800 741.447 16.6669 187.656 16.6669 328.352 -32.8876 195.951 -41.5638 -1125.29 GPRESSAVG: 3586800 738.836 19.6146 178.97 8.22669 330.079 -23.7487 199.435 -42.3268 -1128.82 ENERGY: 3586800 6370.5572 12311.3442 5001.4696 251.1489 -113676.7899 1229.7707 1.6729 0.0000 35258.0850 -53252.7412 308.9094 -88510.8262 -53067.0975 308.3853 -12482.1042 -155.3491 457072.5542 -18.4976 -19.9699 SMD 3586900 -12.3527 -5.2926 -30.1326 0 0 -124.505 PRESSURE: 3586900 -11919.1 226.65 453.47 226.65 -11592.1 -229.191 460.598 -245.552 -13548.1 GPRESSURE: 3586900 572.949 403.354 280.738 324.166 374.839 3.84603 335.359 38.2319 -1377.2 PRESSAVG: 3586900 878.905 90.7777 68.8428 90.7777 399.869 -7.69764 72.5011 -21.3535 -1210.23 GPRESSAVG: 3586900 881.497 92.2656 77.0104 86.1997 389.418 -15.3231 53.9845 -3.82434 -1207.36 ENERGY: 3586900 6359.4194 12262.0678 5000.7827 255.7046 -113441.7647 1005.2213 2.8066 0.0000 35332.3573 -53223.4048 309.5601 -88555.7622 -53032.8329 308.8234 -12353.0969 -143.1390 456199.5246 22.8483 21.1851 SMD 3587000 -11.646 -5.10301 -30.3153 0 0 -61.3914 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3587000 -12036.2 -68.8129 290.312 -68.8129 -11340.6 101.954 294.259 86.4795 -13062.9 GPRESSURE: 3587000 437.79 282.465 129.931 135.88 640.611 109.01 192.492 70.3253 -1055.93 PRESSAVG: 3587000 794.132 53.3847 75.0986 53.3847 346.603 -5.53915 82.1739 -19.5074 -1168.18 GPRESSAVG: 3587000 789.785 43.9966 72.2506 66.9521 353.655 -5.47051 93.5567 -22.9498 -1172.11 TIMING: 3587000 CPU: 53431.8, 0.0231114/step Wall: 53431.8, 0.0231114/step, 23.5736 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3587000 6416.8691 12403.3751 5041.3279 269.5799 -113522.1051 1284.4680 1.9555 0.0000 34974.4025 -53130.1271 306.4240 -88104.5296 -52945.0714 308.9907 -12146.5519 7.4905 456879.9421 -9.1476 -9.5564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3587000 WRITING COORDINATES TO DCD FILE AT STEP 3587000 WRITING COORDINATES TO RESTART FILE AT STEP 3587000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3587000 FINISHED WRITING RESTART VELOCITIES SMD 3587100 -12.0172 -5.41586 -30.2347 0 0 -89.739 PRESSURE: 3587100 -11907.6 -38.3803 -37.7382 -38.3803 -11671.9 52.9737 -32.2082 28.721 -12836.6 GPRESSURE: 3587100 545.424 -100.942 62.7731 -121.294 662.152 91.3582 100.545 -30.9952 -1016.81 PRESSAVG: 3587100 691.055 60.7611 57.4893 60.7611 393.908 -56.2528 61.2266 -76.5637 -1078.86 GPRESSAVG: 3587100 690.334 72.436 50.2992 58.6416 391.081 -43.922 75.9526 -83.8019 -1076.91 ENERGY: 3587100 6282.0081 12339.3007 5061.1671 265.4893 -113621.4563 1305.6927 3.0912 0.0000 35282.1241 -53082.5831 309.1200 -88364.7072 -52896.8912 308.8476 -12138.6990 63.5877 456934.8898 2.0358 1.5026 SMD 3587200 -12.0284 -5.2773 -29.8067 0 0 -238.76 PRESSURE: 3587200 -11948 -149.001 88.5382 -149.001 -12508.3 -88.9196 96.5757 -108.501 -13291.3 GPRESSURE: 3587200 233.753 -82.0473 264.444 -120.692 -98.2161 -51.037 20.4182 124.417 -1573.7 PRESSAVG: 3587200 679.037 92.5114 1.50995 92.5114 388.425 38.3036 7.82651 15.7807 -1073.19 GPRESSAVG: 3587200 675.461 85.7949 3.6491 92.1294 390.795 28.0334 -1.75487 13.3344 -1074.88 ENERGY: 3587200 6362.3171 12455.0483 5069.7183 253.5934 -113166.1888 937.0126 2.7836 0.0000 35050.3224 -53035.3930 307.0891 -88085.7154 -52848.3373 309.2251 -12582.4998 -479.3886 456561.4667 -1.9109 -2.8751 LDB: ============= START OF LOAD BALANCING ============== 53444 LDB: ============== END OF LOAD BALANCING =============== 53444 SMD 3587300 -12.1667 -5.12454 -30.2236 0 0 -94.2994 PRESSURE: 3587300 -11403.8 -91.1282 -76.1023 -91.1282 -11765.2 -281.823 -71.2565 -291.09 -12917.6 GPRESSURE: 3587300 944.874 -84.0167 -144.806 14.259 488.356 -78.7943 -73.3685 -191.926 -1004.42 PRESSAVG: 3587300 761.435 -29.4199 61.2094 -29.4199 381.316 61.8432 68.052 44.8446 -1064.22 GPRESSAVG: 3587300 767.382 -22.2307 59.2714 -30.4962 379.186 70.0248 69.2098 36.4003 -1061.54 ENERGY: 3587300 6291.0100 12382.2704 5066.0834 246.3989 -113575.3618 1206.7452 1.4787 0.0000 35356.9652 -53024.4099 309.7757 -88381.3751 -52837.1322 309.7888 -12028.8789 142.9381 456949.6368 26.1775 28.3439 LDB: ============= START OF LOAD BALANCING ============== 53446.3 LDB: TIME 53446.3 LOAD: AVG 1.51202 MAX 1.5435 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23002 LDB: TIME 53446.3 LOAD: AVG 1.51202 MAX 1.5435 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23002 LDB: ============== END OF LOAD BALANCING =============== 53446.3 SMD 3587400 -11.8221 -5.02412 -30.306 0 0 -65.9933 PRESSURE: 3587400 -11547.4 127.96 66.0813 127.96 -11169.1 -10.2688 74.5485 -15.4545 -13010.5 GPRESSURE: 3587400 1058.36 32.3014 126.586 101.268 1139.14 -23.0268 132.491 -125.506 -357.967 PRESSAVG: 3587400 748.421 15.0371 66.7046 15.0371 382.506 50.9904 72.9841 44.8913 -1205.99 GPRESSAVG: 3587400 750.242 -1.69562 72.3524 18.117 379.474 46.5499 77.1799 56.2467 -1196.21 ENERGY: 3587400 6284.1111 12343.0556 5085.2961 254.0948 -113951.6947 1636.7025 1.5792 0.0000 35412.0741 -52934.7812 310.2586 -88346.8553 -52748.4733 310.5533 -11908.9952 613.1777 455015.5770 -25.0207 -22.1644 SMD 3587500 -12.0269 -5.16542 -30.4643 0 0 -11.3659 PRESSURE: 3587500 -12121.7 -91.5667 148.54 -91.5667 -12102.4 425.556 162.82 423.346 -13968.7 GPRESSURE: 3587500 245.337 47.7421 153.679 -159.768 195.922 156.288 167.243 227.963 -1525.23 PRESSAVG: 3587500 709.932 -39.8338 40.948 -39.8338 464.2 126.546 50.7749 124.073 -1155.1 GPRESSAVG: 3587500 717.803 -37.9868 29.592 -38.21 459.965 120.726 43.3774 123.11 -1165.99 ENERGY: 3587500 6367.7286 12372.4378 5102.6320 267.8809 -113369.1056 1016.4840 2.6400 0.0000 35248.7468 -52990.5555 308.8276 -88239.3023 -52803.5182 310.4533 -12730.9308 -361.3224 456598.1606 6.3439 3.9248 SMD 3587600 -12.0144 -4.84945 -30.3356 0 0 -56.4338 PRESSURE: 3587600 -11744.4 347.151 -245.133 347.151 -11984.7 -85.3785 -241.534 -92.8497 -13382.8 GPRESSURE: 3587600 696.159 -12.472 -12.8135 122.883 315.566 -31.8337 -152.972 -108.798 -1053.04 PRESSAVG: 3587600 755.666 53.5314 94.7165 53.5314 502.196 -32.1282 104.544 -40.8211 -1272.4 GPRESSAVG: 3587600 745.5 51.4849 96.9604 52.7564 505.782 -27.8444 107.584 -48.9431 -1261.96 ENERGY: 3587600 6321.9389 12312.9903 5094.5333 250.2303 -113705.1027 1394.1149 1.1687 0.0000 35281.3014 -53048.8249 309.1128 -88330.1263 -52864.9364 309.6535 -12370.6601 -13.7733 455646.9756 -4.8470 -3.5581 SMD 3587700 -11.9707 -4.55943 -30.2898 0 0 -72.6909 PRESSURE: 3587700 -11791 328.877 5.45601 328.877 -11528.1 149.394 3.52212 147.527 -13152.6 GPRESSURE: 3587700 715.225 218.103 -350.985 272.426 699.122 296.534 -27.04 222.874 -1114.28 PRESSAVG: 3587700 736.497 62.2411 60.2654 62.2411 479.791 39.4297 61.7407 35.6985 -1246.8 GPRESSAVG: 3587700 736.552 74.9548 58.558 56.1442 484.448 29.9837 57.0623 43.6041 -1256.71 ENERGY: 3587700 6352.4389 12373.7075 5081.8444 270.9161 -113725.4155 1274.8601 1.0569 0.0000 35340.8263 -53029.7652 309.6343 -88370.5915 -52847.8537 309.2315 -12157.2667 100.0225 455624.7829 -10.1708 -11.9029 SMD 3587800 -12.4037 -4.61891 -30.3534 0 0 -50.9445 PRESSURE: 3587800 -11065.8 -20.5591 207.096 -20.5591 -12296.4 306.092 208.593 298.164 -13086 GPRESSURE: 3587800 1069.62 143.561 146.527 -60.3381 108.674 220.025 45.1893 248.002 -1196.94 PRESSAVG: 3587800 791.167 8.22091 76.4389 8.22091 492.493 37.5238 75.8264 34.2059 -1249.93 GPRESSAVG: 3587800 783.126 -1.08145 76.228 30.5579 488.357 44.9177 81.8417 32.1725 -1245.65 ENERGY: 3587800 6373.6846 12099.4258 5044.8646 242.5528 -113429.0281 1253.9778 1.4957 0.0000 35361.3626 -53051.6643 309.8143 -88413.0269 -52862.9189 309.1902 -12149.4081 -6.2139 456195.8402 11.2419 8.6112 SMD 3587900 -12.5229 -4.83493 -30.3545 0 0 -50.9004 PRESSURE: 3587900 -11224.5 40.5578 -4.3918 40.5578 -11825.1 415.712 0.227591 416.556 -13435.1 GPRESSURE: 3587900 851.981 126.675 -46.7054 40.7287 361.557 318.692 25.0377 340.413 -1295.47 PRESSAVG: 3587900 773.305 -16.9977 95.7113 -16.9977 369.751 114.818 97.8463 111.541 -1184.46 GPRESSAVG: 3587900 776.183 -15.4304 98.1668 -30.6 377.274 116.635 88.5546 112.291 -1187.59 ENERGY: 3587900 6366.5705 12321.8430 5011.9589 259.3779 -113264.7389 1123.2084 1.5963 0.0000 35177.8086 -53002.3753 308.2061 -88180.1840 -52816.9386 309.6273 -12161.5882 -27.3091 456673.6171 -13.8025 -11.3781 SMD 3588000 -12.5744 -4.90088 -30.2351 0 0 -92.7295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3588000 -10933.4 -22.4612 308.15 -22.4612 -11671.8 470.539 311.828 458.761 -13694.1 GPRESSURE: 3588000 1096.72 276.234 296.365 113.079 437.721 398.494 269.627 258.671 -1080.78 PRESSAVG: 3588000 854.132 56.0465 172.467 56.0465 337.532 76.7007 177.015 71.9544 -1227.52 GPRESSAVG: 3588000 866.948 63.2116 184.927 48.6608 327.825 75.9305 187.823 68.9034 -1225.16 TIMING: 3588000 CPU: 53454.9, 0.0231471/step Wall: 53454.9, 0.0231471/step, 23.6037 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3588000 6450.1672 12301.5960 5026.1976 257.1103 -113521.6065 1244.7485 1.4260 0.0000 35236.8666 -53003.4943 308.7235 -88240.3609 -52821.2868 309.1232 -12099.7711 151.2187 456126.1884 -11.9535 -10.1287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3588000 WRITING COORDINATES TO DCD FILE AT STEP 3588000 WRITING COORDINATES TO RESTART FILE AT STEP 3588000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3588000 FINISHED WRITING RESTART VELOCITIES SMD 3588100 -12.4813 -4.83158 -30.1058 0 0 -138.002 PRESSURE: 3588100 -11333.2 -139.304 628.606 -139.304 -11892.6 135.265 637.328 129.477 -13577.1 GPRESSURE: 3588100 726.742 124.172 310.337 180.006 314.39 222.013 583.394 91.7193 -1250.15 PRESSAVG: 3588100 858.534 1.27721 176.76 1.27721 330.511 227.171 185.15 220.938 -1204.74 GPRESSAVG: 3588100 854.231 1.34223 168.307 5.25782 335.776 233.038 176.827 212.151 -1204.51 ENERGY: 3588100 6462.7307 12361.6241 5082.8004 259.6065 -113499.1766 1228.1310 2.0779 0.0000 35094.9989 -53007.2070 307.4806 -88102.2059 -52823.9877 309.5994 -12267.6030 -69.6718 457184.7644 -5.2303 -4.8334 SMD 3588200 -12.2966 -5.02022 -30.0731 0 0 -149.701 PRESSURE: 3588200 -11937.8 -89.8372 139.728 -89.8372 -12038.8 -79.3015 155.323 -82.5166 -13455.3 GPRESSURE: 3588200 334.542 119.297 210.052 -9.74752 364.827 104.955 94.8345 -82.5582 -1431.37 PRESSAVG: 3588200 860.117 -48.416 44.3504 -48.416 328.962 124.317 54.0691 118.229 -1215.41 GPRESSAVG: 3588200 866.469 -54.2716 42.2191 -57.4302 325.587 122.585 55.3409 122.431 -1224.3 ENERGY: 3588200 6416.8720 12368.2421 5085.0911 236.4340 -113412.8856 1078.8476 1.9953 0.0000 35170.0023 -53055.4013 308.1377 -88225.4036 -52866.3906 308.9353 -12477.2878 -244.0005 457436.6585 -8.7757 -10.7485 SMD 3588300 -12.4117 -4.91108 -30.1414 0 0 -126.324 PRESSURE: 3588300 -11725 147.068 -48.4311 147.068 -12258.3 239.604 -31.0346 240.792 -14234.6 GPRESSURE: 3588300 317.186 44.1316 -222.22 14.2592 -223.306 118.35 -94.1676 73.8439 -2134.01 PRESSAVG: 3588300 930.032 -60.4892 114.924 -60.4892 323.616 10.9085 130.952 8.76374 -1184.56 GPRESSAVG: 3588300 918.772 -60.2436 115.984 -53.7256 331.153 7.82469 135.107 12.9233 -1182.63 ENERGY: 3588300 6334.4304 12334.1769 5033.5610 267.3617 -113109.5129 844.9468 1.2774 0.0000 35236.5688 -53057.1901 308.7209 -88293.7589 -52862.5163 309.5246 -12739.2852 -680.0434 456959.2157 23.0312 22.4331 SMD 3588400 -12.382 -5.06198 -29.9612 0 0 -189.244 PRESSURE: 3588400 -10774 -173.851 109.004 -173.851 -11403.3 -212.196 122.707 -207.911 -12646.3 GPRESSURE: 3588400 1432.95 18.899 -26.2472 -40.0983 902.648 -32.2911 7.22017 -58.7351 -376.654 PRESSAVG: 3588400 906.353 -90.2697 17.0998 -90.2697 340.017 3.41381 33.9076 6.68546 -1285.06 GPRESSAVG: 3588400 906.01 -93.4502 19.7307 -82.7495 330.073 5.72165 30.8438 1.0765 -1272.2 ENERGY: 3588400 6327.4476 12265.5613 5041.8111 228.7001 -113686.6024 1567.9646 0.7353 0.0000 35245.3033 -53009.0792 308.7974 -88254.3825 -52820.4324 308.6145 -11607.8669 652.9803 456069.0875 -12.8956 -12.0401 SMD 3588500 -12.5237 -4.83983 -29.8488 0 0 -228.663 PRESSURE: 3588500 -10768.5 -159.173 264.282 -159.173 -11664.9 -65.7444 280.387 -62.7015 -13018.3 GPRESSURE: 3588500 1283.69 131.651 117.186 -139.191 482.343 73.7139 207.993 -1.69177 -869.73 PRESSAVG: 3588500 793.947 -116.15 53.9812 -116.15 389.801 64.6893 67.7517 67.1064 -1191.23 GPRESSAVG: 3588500 795.835 -102.107 44.5651 -121.05 389.954 60.6154 75.6791 82.42 -1197.35 ENERGY: 3588500 6394.7973 12260.1733 5083.0418 223.9180 -113586.3733 1326.0133 1.6807 0.0000 35243.0329 -53053.7161 308.7775 -88296.7490 -52871.5626 309.6866 -11817.2315 298.7672 456217.8957 -2.4930 -3.8544 SMD 3588600 -12.0041 -4.71799 -30.2095 0 0 -103.681 PRESSURE: 3588600 -11302.5 -95.9309 196.381 -95.9309 -12291.7 -28.2088 201.279 -22.8874 -13910.9 GPRESSURE: 3588600 329.774 -23.2342 -58.5736 -156.959 -225.663 -74.5197 -22.959 26.4257 -1593.42 PRESSAVG: 3588600 940.902 -4.97166 207.174 -4.97166 338.466 124.947 216.054 131.386 -1268.95 GPRESSAVG: 3588600 941.761 -13.346 209.962 -3.9025 345.351 127.181 208.55 118.508 -1272.83 ENERGY: 3588600 6410.1735 12427.9105 5096.5497 248.2156 -113226.9984 991.7225 1.5939 0.0000 35069.6643 -52981.1684 307.2586 -88050.8326 -52798.3287 309.7262 -12501.6924 -496.4377 456980.8971 3.4709 4.7622 SMD 3588700 -11.9907 -5.0221 -30.8195 0 -0 107.851 PRESSURE: 3588700 -11164.1 -221.456 10.9237 -221.456 -11687.6 106.534 12.8424 113.756 -13643.1 GPRESSURE: 3588700 986.406 -237.23 -110.122 -265.588 638.467 110.03 137.773 147.344 -1284.61 PRESSAVG: 3588700 922.178 -23.1445 86.646 -23.1445 332.103 35.4546 87.2062 43.2273 -1152.41 GPRESSAVG: 3588700 927.787 -33.4153 88.3831 -16.8859 342.666 35.5299 93.5879 59.1912 -1150.31 ENERGY: 3588700 6410.5873 12337.3599 5105.9681 241.9126 -113605.3871 1340.7682 0.8706 0.0000 35184.9333 -52982.9871 308.2685 -88167.9204 -52799.0228 309.6632 -12164.9259 113.4218 456459.4377 33.9575 40.0480 SMD 3588800 -11.8501 -4.74191 -30.3598 0 0 -52.1957 PRESSURE: 3588800 -11679.7 -269.259 106.531 -269.259 -12697.4 329.341 105.51 334.709 -13326.3 GPRESSURE: 3588800 751.862 -110.399 0.110015 -193.247 90.7482 239.177 -18.3047 297.962 -1319.49 PRESSAVG: 3588800 876.228 -52.1805 199.1 -52.1805 327.961 -10.1456 198.111 -1.28516 -1240.57 GPRESSAVG: 3588800 877.839 -40.9662 201.046 -58.0606 321.534 -13.7712 192.861 -5.58505 -1244.38 ENERGY: 3588800 6404.6235 12330.8373 5112.0612 247.9343 -113755.7692 1321.0012 0.6807 0.0000 35393.8943 -52944.7366 310.0993 -88338.6310 -52761.7932 310.2237 -12567.7683 -158.9611 455200.2462 -12.1280 -15.0032 SMD 3588900 -12.2598 -4.9237 -30.2376 0 0 -94.9914 PRESSURE: 3588900 -10801.4 185.53 -41.3443 185.53 -11941.2 84.862 -38.1189 83.1442 -12627.5 GPRESSURE: 3588900 1140.56 97.6144 14.8372 16.6427 700.659 149.223 138.042 43.9311 -476.533 PRESSAVG: 3588900 918.903 39.2422 54.9686 39.2422 233.626 30.4589 55.2547 34.0049 -1177.96 GPRESSAVG: 3588900 911.817 33.8527 48.6585 43.7588 235.002 30.4758 56.3655 29.6383 -1184.44 ENERGY: 3588900 6359.7189 12265.4503 5074.2700 240.3214 -113497.7368 1296.4043 1.1679 0.0000 35291.7394 -52968.6646 309.2043 -88260.4040 -52786.5926 309.7552 -11790.0158 454.8935 455538.2715 -8.4776 -12.5415 SMD 3589000 -12.5201 -5.01351 -29.9303 0 0 -202.074 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3589000 -11518.7 43.806 462.579 43.806 -12349.5 98.282 467.927 93.4492 -13882.9 GPRESSURE: 3589000 801.991 -181.836 244.047 -92.2053 -104.715 51.7838 415.607 -44.681 -1660.37 PRESSAVG: 3589000 964.11 49.0544 173.797 49.0544 320.871 24.1901 175.921 21.2797 -1174.56 GPRESSAVG: 3589000 965.194 53.2133 174.561 52.6179 312.003 27.2596 182.277 9.76993 -1175.27 TIMING: 3589000 CPU: 53477.9, 0.0230328/step Wall: 53477.9, 0.0230328/step, 23.4807 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3589000 6339.0495 12221.0274 5099.5065 238.1616 -113229.7120 1127.6435 1.3643 0.0000 35166.6622 -53036.2970 308.1084 -88202.9592 -52845.9927 308.1196 -12583.6968 -321.0327 456126.0704 36.8081 33.9745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3589000 WRITING COORDINATES TO DCD FILE AT STEP 3589000 WRITING COORDINATES TO RESTART FILE AT STEP 3589000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3589000 FINISHED WRITING RESTART VELOCITIES SMD 3589100 -12.5979 -4.91268 -29.8793 0 0 -220.132 PRESSURE: 3589100 -11186.2 140.063 411.625 140.063 -11688.5 173.254 415.184 166.512 -14094.2 GPRESSURE: 3589100 829.231 109.888 312.491 214.604 612.872 79.2041 327.28 52.0315 -2070 PRESSAVG: 3589100 832.228 -24.5494 248.7 -24.5494 419.158 107.518 253.698 101.346 -1242.85 GPRESSAVG: 3589100 832.487 -24.0988 262.129 -30.8228 414.231 108.162 249.544 107.149 -1242.42 ENERGY: 3589100 6388.6366 12330.9922 5058.4405 256.6298 -113599.8740 1162.3849 0.9741 0.0000 35312.9372 -53088.8787 309.3900 -88401.8159 -52903.7855 309.5238 -12322.9556 -209.3001 455778.0444 2.8447 1.4320 SMD 3589200 -12.5643 -4.63157 -29.9756 0 0 -187.039 PRESSURE: 3589200 -11041.7 149.418 493.483 149.418 -11968.5 -106.357 501.269 -105.77 -12507 GPRESSURE: 3589200 986.873 171.377 210.443 134.229 458.438 -121.761 290.264 -130.095 -975.165 PRESSAVG: 3589200 979.295 101.502 148.4 101.502 320.45 144.881 153.928 140.18 -1212.44 GPRESSAVG: 3589200 980.121 95.8799 140.456 98.8657 324.43 138.47 149.085 149.054 -1213.55 ENERGY: 3589200 6361.8614 12318.1284 5143.5329 249.3674 -113373.3003 1161.4766 0.8531 0.0000 35050.4911 -53087.5894 307.0906 -88138.0805 -52905.0635 308.8699 -11839.0930 156.7154 456294.7547 29.1003 30.3352 SMD 3589300 -12.6658 -4.81808 -29.7711 0 0 -258.438 PRESSURE: 3589300 -11454.8 283.463 440.472 283.463 -11902.2 39.756 456.304 41.7226 -13819.7 GPRESSURE: 3589300 607.956 162.983 226.228 229.172 167.745 5.96352 361.683 -102.982 -1866.36 PRESSAVG: 3589300 795.264 78.9693 113.333 78.9693 312.104 95.6563 122.409 93.7915 -1129.72 GPRESSAVG: 3589300 791.869 84.2259 113.986 71.5238 308.422 96.3655 126.582 91.8617 -1119.78 ENERGY: 3589300 6462.8448 12219.2001 5094.4153 247.7253 -113372.6461 1137.5396 1.5634 0.0000 35148.4644 -53060.8932 307.9490 -88209.3576 -52881.7417 308.9934 -12392.2143 -363.5537 455879.4336 -7.4494 -6.4973 SMD 3589400 -12.5486 -4.99133 -30.1845 0 0 -115.171 PRESSURE: 3589400 -11203.7 47.0703 333.435 47.0703 -12397 316.672 347.956 313.715 -13380.9 GPRESSURE: 3589400 901.945 78.7205 222.645 4.69608 87.395 -0.259515 403.534 -74.4251 -1384.82 PRESSAVG: 3589400 765.335 8.31021 159.757 8.31021 289.151 87.6345 175.95 87.8363 -970.145 GPRESSAVG: 3589400 770.921 -0.818233 166.9 9.36045 301.888 96.7941 170.778 74.9429 -970.153 ENERGY: 3589400 6312.8851 12117.0614 5120.9945 256.1212 -113235.0858 924.2968 1.1059 0.0000 35478.0450 -53024.5759 310.8366 -88502.6210 -52829.7048 309.3398 -12327.1944 -131.8255 455840.5035 28.1137 34.2186 SMD 3589500 -12.2623 -4.75 -30.2387 0 0 -96.6932 PRESSURE: 3589500 -11457.5 344.547 368.743 344.547 -12024.9 150.649 377.187 150.497 -12877 GPRESSURE: 3589500 583.272 132.965 219.955 248.667 366.438 23.9961 96.4074 -33.799 -1278.99 PRESSAVG: 3589500 756.368 70.433 147.771 70.433 359.662 108.076 156.801 111.249 -1117.11 GPRESSAVG: 3589500 751.838 80.6841 144.636 81.1845 363.006 100.079 161.917 127.438 -1117.73 ENERGY: 3589500 6363.8801 12336.4809 5063.0958 242.0103 -113533.4039 1182.0953 0.5450 0.0000 35295.4020 -53049.8945 309.2364 -88345.2964 -52865.9146 309.2936 -12119.7808 -109.7606 454779.2031 -0.3590 -0.9631 SMD 3589600 -12.1407 -4.8474 -30.0649 0 0 -157.39 PRESSURE: 3589600 -11265.7 282.754 445.993 282.754 -12052.6 219.222 449.481 223.768 -13110.8 GPRESSURE: 3589600 947.581 24.0744 299.794 -70.3575 413.914 67.5927 377.556 13.6914 -871.179 PRESSAVG: 3589600 788.541 108.285 192.878 108.285 238.622 79.7144 198.498 82.5347 -1110.62 GPRESSAVG: 3589600 789.54 104.778 202.225 106.141 241.211 83.2831 188.854 88.3187 -1108.8 ENERGY: 3589600 6411.4824 12137.0271 5067.7916 254.9824 -113217.3400 1046.6998 0.9208 0.0000 35301.0655 -52997.3704 309.2860 -88298.4358 -52804.8026 309.6685 -12143.0222 163.4387 455321.0599 -27.8206 -26.0179 SMD 3589700 -12.026 -5.20115 -30.1606 0 0 -124.514 PRESSURE: 3589700 -11205.3 292.257 122.157 292.257 -12467.7 270.132 125.236 282.54 -13244.6 GPRESSURE: 3589700 942.407 158.58 92.3987 39.2756 -8.45097 120.768 202.252 -20.7542 -1281.79 PRESSAVG: 3589700 835.521 169.437 131.41 169.437 284.256 100.003 132.123 107.565 -1117.02 GPRESSAVG: 3589700 836.512 167.478 127.58 171.261 278.651 94.019 135.197 100.669 -1123.6 ENERGY: 3589700 6259.4722 12245.2913 5117.6897 244.3699 -113228.7746 948.2129 1.5039 0.0000 35307.0302 -53105.2046 309.3382 -88412.2348 -52910.0638 308.5822 -12305.8545 -115.9455 455288.2601 0.9203 -2.8111 SMD 3589800 -11.8558 -5.21182 -30.4601 0 0 -20.7992 PRESSURE: 3589800 -11188.6 24.0772 162.977 24.0772 -12003.2 -75.908 162.318 -60.201 -13385.1 GPRESSURE: 3589800 740.041 -117.675 -24.0621 -113.048 414.721 89.7524 226.11 20.9856 -1047.33 PRESSAVG: 3589800 830.818 43.9834 47.2927 43.9834 263.877 105.184 48.7806 121.345 -1131.6 GPRESSAVG: 3589800 825.801 43.8877 35.8808 46.6198 263.372 111.069 58.8568 118.36 -1129.04 ENERGY: 3589800 6414.8786 12255.8121 5064.3987 263.8384 -113488.8251 1200.6176 2.6038 0.0000 35131.2239 -53155.4520 307.7979 -88286.6759 -52974.9788 308.8016 -12192.2646 35.8116 454033.7142 -12.3017 -13.2885 SMD 3589900 -12.5478 -5.02067 -30.4552 0 0 -22.8596 PRESSURE: 3589900 -11855.5 577.591 391.297 577.591 -12178 21.5714 396.123 32.2475 -13406.7 GPRESSURE: 3589900 316.938 298.892 151.207 445.226 198.878 79.8195 115.053 309.641 -1429.89 PRESSAVG: 3589900 811.832 126.108 28.4756 126.108 295.813 166.702 30.0298 178.526 -1041.74 GPRESSAVG: 3589900 816.616 125.212 34.5112 131.522 298.034 166.456 17.7746 174.67 -1046.08 ENERGY: 3589900 6350.8399 12411.2266 5016.9527 237.1399 -113390.5430 967.9365 2.2011 0.0000 35184.3077 -53219.9387 308.2630 -88404.2464 -53029.8153 308.8745 -12480.0611 -304.6900 455639.6941 21.9690 22.8580 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3590000 -12.7811 -4.86812 -30.087 0 0 -151.102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3590000 -11152.6 93.4077 160.071 93.4077 -11956.2 250.863 163.65 261.516 -13007 GPRESSURE: 3590000 859.442 -28.0279 4.5731 -73.2206 362.635 266.017 -53.9676 290.686 -1223.72 PRESSAVG: 3590000 775.646 108.498 142.886 108.498 239.619 155.006 147.264 165.056 -1015.59 GPRESSAVG: 3590000 767.558 111.194 137.497 92.8405 250.602 161.682 154.37 163.232 -1019.1 TIMING: 3590000 CPU: 53500.9, 0.0229926/step Wall: 53500.9, 0.0229926/step, 23.4333 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590000 6363.8478 12341.1328 5018.5509 264.9155 -113406.9357 1153.5170 2.0353 0.0000 35015.5747 -53247.3616 306.7847 -88262.9363 -53065.5927 308.6089 -12038.5936 -0.5473 455898.9337 -0.1082 -0.3120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3590000 WRITING COORDINATES TO DCD FILE AT STEP 3590000 WRITING COORDINATES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART VELOCITIES SMD 3590100 -12.665 -4.83592 -30.2352 0 0 -99.9946 PRESSURE: 3590100 -11114.4 99.8448 -172.982 99.8448 -11335.8 557.55 -166.793 569 -13292.3 GPRESSURE: 3590100 1005.8 251.529 -2.05773 117.958 863.488 132.962 -74.2837 149.386 -993.027 PRESSAVG: 3590100 845.1 98.1332 92.9877 98.1332 239.162 121.064 99.2239 135.904 -1199.46 GPRESSAVG: 3590100 846.338 106.836 94.2796 109.756 225.114 111.245 101.397 132.87 -1186.38 ENERGY: 3590100 6355.6651 12246.5597 5011.7628 258.6548 -113573.0889 1400.7203 2.2516 0.0000 35053.6970 -53243.7776 307.1187 -88297.4746 -53063.5419 307.9181 -11914.1463 292.0879 455917.1654 -38.4001 -38.3093 SMD 3590200 -12.2777 -5.09803 -30.4663 0 0 -20.0282 PRESSURE: 3590200 -11448.3 -285.009 248.271 -285.009 -11713.6 351.504 256.019 359.786 -13534.4 GPRESSURE: 3590200 631.95 -196.777 215.238 -170.881 310.534 42.804 191.739 -18.8029 -1202.31 PRESSAVG: 3590200 814.557 78.383 -38.3912 78.383 312.014 168.666 -33.7204 180.399 -1104.01 GPRESSAVG: 3590200 821.626 70.2096 -29.7976 79.166 311.383 168.483 -36.3285 181.738 -1109.59 ENERGY: 3590200 6322.1320 12181.3334 4999.5256 237.4192 -113440.6393 1310.3813 2.3095 0.0000 35131.0060 -53256.5323 307.7960 -88387.5383 -53070.1399 308.0456 -12232.0862 -86.6086 456079.5539 7.5189 7.8050 SMD 3590300 -11.9099 -5.24293 -30.3301 0 0 -67.7175 PRESSURE: 3590300 -11632.1 111.288 -179.031 111.288 -11979 626.053 -179.511 629.438 -13251.1 GPRESSURE: 3590300 448.383 108.655 -57.5954 -66.1497 319.141 320.472 -17.3624 418.328 -864.958 PRESSAVG: 3590300 904.327 5.98029 116.235 5.98029 269.179 96.4359 119.805 102.773 -1164.62 GPRESSAVG: 3590300 895.758 5.41987 107.539 -2.486 275.625 95.9759 111.671 115.435 -1161 ENERGY: 3590300 6343.4541 12261.5755 5008.4591 226.1872 -113386.8330 1178.7457 2.2857 0.0000 35122.3736 -53243.7521 307.7204 -88366.1256 -53057.6479 308.3739 -12287.3832 -32.4780 455640.8275 2.9606 3.4598 SMD 3590400 -12.0629 -5.40901 -30.7181 0 -0 66.7321 PRESSURE: 3590400 -11528.6 -268.177 147.297 -268.177 -12166 364.467 146.822 371.166 -13545.7 GPRESSURE: 3590400 816.105 -191.81 124.833 -202.449 116.515 223.421 42.1519 235.218 -1149.52 PRESSAVG: 3590400 819.276 -42.645 63.2309 -42.645 257.816 121.62 62.6364 126.733 -1085.96 GPRESSAVG: 3590400 831.577 -41.7912 62.9849 -40.9596 249.782 119.779 65.4286 114.101 -1091.4 ENERGY: 3590400 6353.6039 12186.4072 5027.8303 238.8524 -113533.1147 1298.6134 1.5776 0.0000 35150.1674 -53276.0625 307.9639 -88426.2299 -53086.4949 308.3338 -12413.4248 -72.3006 455649.1034 -2.9556 -3.3462 SMD 3590500 -12.2571 -4.98776 -30.1557 0 0 -128.981 PRESSURE: 3590500 -11577.1 -163.608 146.855 -163.608 -11814.5 214.977 152.959 220.345 -13343.9 GPRESSURE: 3590500 731.518 -28.2505 86.4729 62.7544 273.119 283.275 256.926 54.582 -997.462 PRESSAVG: 3590500 851.089 -40.6956 51.7019 -40.6956 222.875 213.271 53.2991 217.636 -1133.94 GPRESSAVG: 3590500 849.883 -33.5473 58.2676 -37.1994 221.763 211.997 53.7841 217.694 -1130.86 ENERGY: 3590500 6367.0648 12192.7191 5045.7238 228.1648 -113419.2694 1174.3646 2.9323 0.0000 35149.8213 -53258.4787 307.9609 -88408.3000 -53080.5432 308.1814 -12245.1636 2.3916 455643.9176 -19.9931 -19.7366 SMD 3590600 -12.3445 -5.20189 -30.149 0 0 -131.652 PRESSURE: 3590600 -11609.4 -167.071 58.9996 -167.071 -11729.8 255.709 74.1892 257.658 -13148.3 GPRESSURE: 3590600 938.841 -99.6393 47.6848 -46.8937 879.056 181.654 18.8057 57.9558 -996.991 PRESSAVG: 3590600 763.882 -58.8368 -12.5363 -58.8368 360.412 125.255 -0.846244 127.79 -1149.09 GPRESSAVG: 3590600 758.131 -69.8727 -15.7991 -59.2579 368.956 131.369 7.76127 128.054 -1154.85 ENERGY: 3590600 6259.9129 12183.2018 5077.6311 247.9127 -113574.2278 1464.3788 2.6970 0.0000 35118.3069 -53220.1867 307.6848 -88338.4935 -53029.7852 308.2884 -12162.5135 273.6354 455976.1503 -8.2644 -9.2531 SMD 3590700 -11.8797 -4.72029 -30.1485 0 0 -132.172 PRESSURE: 3590700 -11446.3 -196.39 -17.6166 -196.39 -11897.8 -203.957 -1.72237 -207.675 -13740.7 GPRESSURE: 3590700 799.737 -128.927 -8.7078 -157.305 295.318 -268.762 -127.813 -134.398 -1642.55 PRESSAVG: 3590700 778.481 -137.729 40.3691 -137.729 244.253 67.4542 54.5348 65.7945 -1123.09 GPRESSAVG: 3590700 775.681 -129.038 45.0266 -143.008 241.165 65.5128 42.9981 69.7991 -1117.39 ENERGY: 3590700 6311.1507 12286.1685 5071.1737 258.5648 -113584.1168 1255.5882 2.7600 0.0000 35161.3049 -53237.4061 308.0615 -88398.7110 -53049.3174 308.1991 -12361.6058 -182.4999 454860.6374 -33.4525 -33.5133 SMD 3590800 -12.0089 -5.23527 -30.4064 0 0 -42.9225 PRESSURE: 3590800 -11453.8 -218.443 -87.3399 -218.443 -11537 315.652 -71.8949 320.48 -12998 GPRESSURE: 3590800 522.293 -163.47 -175.515 -86.5602 333.754 147.082 -96.1472 279.534 -1148.39 PRESSAVG: 3590800 856.651 -67.1281 84.9617 -67.1281 340.77 42.4571 98.3349 39.0629 -1034.72 GPRESSAVG: 3590800 862.237 -74.1885 92.8678 -65.0818 334.129 41.6303 98.7492 39.0164 -1035.44 ENERGY: 3590800 6346.9969 12139.5372 5073.9181 272.1818 -113125.6417 881.6870 2.3176 0.0000 35052.1492 -53356.8537 307.1051 -88409.0029 -53172.0310 307.9369 -11996.2330 -97.4463 455623.9995 54.2327 53.6421 SMD 3590900 -11.9016 -4.5848 -30.2565 0 0 -95.343 PRESSURE: 3590900 -10740.3 -44.2524 67.4321 -44.2524 -11535 -215.609 84.3539 -208.011 -13619.2 GPRESSURE: 3590900 1332.52 62.2583 190.812 33.7298 603.041 -246.386 114.005 -1.32633 -1345.89 PRESSAVG: 3590900 824.732 -28.2931 42.2768 -28.2931 272.287 33.5438 58.4164 36.3982 -1182.92 GPRESSAVG: 3590900 828.559 -20.945 35.2601 -32.8464 278.089 37.9841 62.3042 40.3055 -1178.91 ENERGY: 3590900 6405.4197 12364.6251 5045.3059 244.5853 -113963.5888 1582.9913 2.4457 0.0000 35066.3756 -53251.8401 307.2298 -88318.2157 -53070.4247 307.7981 -11964.8586 196.5552 454099.3562 -28.6323 -24.0862 SMD 3591000 -12.2004 -4.87369 -30.2442 0 0 -99.9904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3591000 -11410.5 395.005 29.9565 395.005 -11911.9 283.888 41.6567 294.907 -12874.4 GPRESSURE: 3591000 1195.13 357.974 1.53089 98.8667 394.2 290.166 193.385 161.53 -840.305 PRESSAVG: 3591000 917.769 -124.283 88.1326 -124.283 328.89 119.441 102.297 128.601 -1249.56 GPRESSAVG: 3591000 910.223 -125.571 81.9528 -119.077 331.729 111.417 100.185 125.546 -1246.03 TIMING: 3591000 CPU: 53523.9, 0.0229851/step Wall: 53523.9, 0.0229851/step, 23.4193 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3591000 6416.0041 12163.9939 5026.9449 229.3050 -113869.2770 1424.7047 1.9927 0.0000 35285.3009 -53321.0308 309.1479 -88606.3318 -53136.2739 309.6167 -12065.6020 249.6761 455486.8695 -0.9678 -1.3578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3591000 WRITING COORDINATES TO DCD FILE AT STEP 3591000 WRITING COORDINATES TO RESTART FILE AT STEP 3591000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3591000 FINISHED WRITING RESTART VELOCITIES SMD 3591100 -12.0257 -4.71246 -30.478 0 0 -19.1023 PRESSURE: 3591100 -11404.5 126.065 109.522 126.065 -12316.7 171.978 123.017 180.327 -12948.5 GPRESSURE: 3591100 1048.16 70.9315 123.163 91.2153 238.128 60.7861 371.206 45.7542 -834.553 PRESSAVG: 3591100 856.176 -25.493 31.9858 -25.493 277.731 66.9231 46.4707 76.8102 -1167.36 GPRESSAVG: 3591100 858.797 -31.0276 26.7037 -28.4965 274.057 74.7978 55.4292 74.0498 -1169.81 ENERGY: 3591100 6360.0970 12272.5662 5061.1951 248.7014 -113823.6145 1325.2341 2.1994 0.0000 35177.1061 -53376.5151 308.1999 -88553.6212 -53192.2824 309.0570 -12223.2129 150.5778 455457.5162 -11.1517 -12.3182 SMD 3591200 -11.8052 -4.95438 -30.9461 0 -0 143.165 PRESSURE: 3591200 -11648.6 -171.905 -263.284 -171.905 -12627.9 -8.24234 -252.932 -2.08563 -13269.3 GPRESSURE: 3591200 742.396 -65.6414 -222.397 -18.1107 172.661 -89.7536 -83.6668 10.5844 -1169.87 PRESSAVG: 3591200 1059.12 35.7702 7.73261 35.7702 284.952 71.3301 18.5913 76.8704 -1245.9 GPRESSAVG: 3591200 1055.61 39.4288 18.4004 39.6293 292.531 62.4088 16.5985 70.1294 -1240.52 ENERGY: 3591200 6446.0315 12258.3102 5037.9246 245.1196 -113947.4223 1403.1511 2.4408 0.0000 35250.3712 -53304.0734 308.8418 -88554.4445 -53117.4040 308.7448 -12515.2485 -84.9388 454886.0637 32.7257 35.8741 LDB: ============= START OF LOAD BALANCING ============== 53536.1 LDB: ============== END OF LOAD BALANCING =============== 53536.1 SMD 3591300 -11.8931 -4.87387 -30.7134 0 -0 61.9843 PRESSURE: 3591300 -11401 -3.30332 341.83 -3.30332 -12011 32.9271 354.278 33.5361 -13243.5 GPRESSURE: 3591300 1124.82 -12.9655 211.355 84.0238 496.924 -13.6553 334.664 -21.3548 -1009.27 PRESSAVG: 3591300 993.153 -88.3968 70.6954 -88.3968 316.289 57.1138 81.0049 64.3319 -1280.33 GPRESSAVG: 3591300 994.012 -81.5184 73.2632 -91.7923 312.732 63.2033 70.4916 69.3157 -1288.18 ENERGY: 3591300 6338.5593 12270.0476 4994.5282 240.4077 -113682.3859 1452.5279 1.8489 0.0000 35078.6246 -53305.8417 307.3371 -88384.4664 -53124.3010 308.6698 -12218.4920 204.1582 455424.6162 9.7025 6.1892 LDB: ============= START OF LOAD BALANCING ============== 53538.4 LDB: TIME 53538.4 LOAD: AVG 1.50597 MAX 1.52975 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22328 LDB: TIME 53538.4 LOAD: AVG 1.50597 MAX 1.52975 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22328 LDB: ============== END OF LOAD BALANCING =============== 53538.4 SMD 3591400 -11.9982 -4.9801 -30.2962 0 0 -83.2986 PRESSURE: 3591400 -11342 130.859 -493.281 130.859 -12287.1 83.2589 -474.649 84.3609 -13585 GPRESSURE: 3591400 1103.73 28.4125 -233.079 57.4619 194.138 -121.394 -160.795 -198.017 -1242.48 PRESSAVG: 3591400 899.205 -0.0271906 54.4746 -0.0271906 383.371 -56.2115 70.4228 -56.4849 -1255.8 GPRESSAVG: 3591400 902.664 -6.88619 51.0915 4.35282 372.328 -54.7448 86.9493 -61.7421 -1257.49 ENERGY: 3591400 6378.8133 12306.3626 5004.4074 240.3462 -113888.6455 1515.4999 2.7124 0.0000 35220.1680 -53220.3358 308.5772 -88440.5037 -53033.0689 308.9921 -12404.7333 18.4623 455080.8616 8.9268 5.8330 SMD 3591500 -11.6249 -5.17683 -30.5646 0 -0 9.59685 PRESSURE: 3591500 -11534.7 -244.706 -216.061 -244.706 -12017.6 24.7677 -204.872 39.7705 -13194.8 GPRESSURE: 3591500 585.438 -154.755 86.4959 -272.505 176.879 44.106 145.903 104.217 -1206.26 PRESSAVG: 3591500 887.215 -28.824 5.60178 -28.824 353.141 -8.92778 21.9618 0.113441 -1214.33 GPRESSAVG: 3591500 882.692 -32.1429 12.3371 -39.9577 355.04 -7.19599 12.2962 7.75474 -1211.78 ENERGY: 3591500 6323.2529 12334.5778 5072.7624 252.4091 -113576.4651 1354.7545 2.7304 0.0000 35047.0891 -53188.8888 307.0608 -88235.9779 -52999.7613 309.5321 -12249.0228 -147.9802 455579.5202 8.6760 8.6519 SMD 3591600 -11.6885 -5.26429 -30.4329 0 0 -36.5137 PRESSURE: 3591600 -11311.2 70.433 45.9442 70.433 -11747.3 -210.835 57.8455 -203.91 -12952 GPRESSURE: 3591600 1084.09 -17.0696 94.8147 -38.7285 485.805 -27.167 180.367 -24.4809 -1013.11 PRESSAVG: 3591600 893.314 -91.3767 62.4016 -91.3767 331.232 -113.468 74.5 -102.237 -1246.12 GPRESSAVG: 3591600 898.997 -90.6422 49.0062 -76.1849 337.413 -120.689 79.2398 -103.723 -1251.62 ENERGY: 3591600 6465.5474 12243.4634 4992.7931 237.0486 -113697.7547 1283.2111 1.1655 0.0000 35306.4306 -53168.0951 309.3330 -88474.5257 -52982.5805 308.6455 -12003.4754 185.5954 455804.1827 -7.1928 -5.0695 SMD 3591700 -11.6585 -4.83472 -30.0243 0 0 -178.799 PRESSURE: 3591700 -11300.9 76.072 78.959 76.072 -12426.3 -311.798 85.927 -307.22 -13643.2 GPRESSURE: 3591700 1061.59 -89.7234 264.947 -118.091 160.627 -100.247 -49.4871 -230.687 -1154.82 PRESSAVG: 3591700 902.854 -13.0438 22.6045 -13.0438 322.599 -48.1813 33.1154 -40.667 -1232.43 GPRESSAVG: 3591700 899.605 -11.5816 34.4834 -21.8858 314.94 -47.0457 19.2528 -39.0436 -1227.44 ENERGY: 3591700 6425.3403 12236.5380 5019.5042 244.4183 -113903.1745 1574.6511 0.5530 0.0000 35280.6620 -53121.5075 309.1072 -88402.1696 -52937.9589 309.6686 -12456.7993 22.4638 455134.3777 -2.3241 -4.3001 SMD 3591800 -12.2398 -5.14567 -30.3031 0 0 -82.3063 PRESSURE: 3591800 -11405.6 200.026 -3.85996 200.026 -11464.9 -162.844 0.954869 -166.729 -12956.3 GPRESSURE: 3591800 744.229 80.7734 109.685 193.211 577.688 236.05 182.698 27.6304 -1175.56 PRESSAVG: 3591800 823.516 88.0741 124.422 88.0741 456.891 -11.638 131.179 -11.5837 -1284.18 GPRESSAVG: 3591800 821.071 94.863 114.677 77.4217 449.924 -8.89013 130.972 -15.4041 -1288.58 ENERGY: 3591800 6278.4841 12351.8272 5038.3524 251.9626 -113461.1005 1224.6172 0.6359 0.0000 35167.8928 -53147.3282 308.1192 -88315.2210 -52963.3260 308.6322 -11942.2486 48.7856 455573.9985 -1.2592 -5.8615 SMD 3591900 -11.3421 -5.03459 -30.6201 0 -0 27.4854 PRESSURE: 3591900 -10382.7 195.65 27.5313 195.65 -11426.5 -354.117 32.8952 -353.372 -13041.7 GPRESSURE: 3591900 1122.66 179.533 43.9699 49.8968 565.251 -66.076 21.3667 -66.6904 -1326.19 PRESSAVG: 3591900 721.369 58.5099 70.7648 58.5099 452.934 -147.568 76.5011 -150.848 -1172.3 GPRESSAVG: 3591900 721.545 55.1024 72.2989 60.4011 454.895 -143.783 82.8638 -144.637 -1173.14 ENERGY: 3591900 6363.6987 12239.4030 5027.6043 221.9905 -113576.4990 1262.0657 1.1019 0.0000 35291.6456 -53168.9892 309.2034 -88460.6348 -52978.0812 308.7472 -11617.0052 120.5756 456440.0654 0.6688 1.1009 SMD 3592000 -11.558 -5.11117 -30.7926 0 -0 87.0534 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3592000 -11162.3 -271.524 333.232 -271.524 -11787.2 -280.343 337.476 -278.079 -13224.5 GPRESSURE: 3592000 625.345 -136.516 180.198 -40.4842 412.319 15.2505 231.952 65.2479 -1315.49 PRESSAVG: 3592000 766.101 -5.26756 60.7394 -5.26756 449.751 -88.9647 63.4767 -87.6845 -1200.09 GPRESSAVG: 3592000 766.757 -9.42613 60.2903 10.802 461.9 -96.9955 70.6809 -88.5313 -1197.76 TIMING: 3592000 CPU: 53546.9, 0.0230082/step Wall: 53546.9, 0.0230082/step, 23.4364 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3592000 6507.6616 12190.4356 4990.8978 266.1637 -113857.6129 1484.8743 0.9928 0.0000 35315.9916 -53100.5955 309.4168 -88416.5871 -52917.7345 308.9462 -12058.0220 -92.6088 456208.5045 5.2540 10.2984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3592000 WRITING COORDINATES TO DCD FILE AT STEP 3592000 WRITING COORDINATES TO RESTART FILE AT STEP 3592000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3592000 FINISHED WRITING RESTART VELOCITIES SMD 3592100 -11.4842 -4.79311 -30.0483 0 0 -171.867 PRESSURE: 3592100 -10786.8 143.289 294.236 143.289 -11487 20.1038 294.408 19.0872 -12735.7 GPRESSURE: 3592100 1279.97 29.9262 365.576 44.4887 595.459 -33.3467 238.464 -51.9201 -633.471 PRESSAVG: 3592100 724.776 93.2167 170.446 93.2167 455.034 -15.9144 171.919 -15.0704 -1202.07 GPRESSAVG: 3592100 737.349 88.11 175.04 79.7222 453.92 -8.15181 159.713 -24.7739 -1200.41 ENERGY: 3592100 6364.0985 12239.1342 5042.1229 255.8954 -113790.3640 1382.9743 0.8088 0.0000 35368.4604 -53136.8696 309.8765 -88505.3300 -52957.6785 309.6622 -11669.8206 413.9875 455817.9089 -7.4205 -3.0473 SMD 3592200 -11.3894 -4.83319 -30.5228 0 0 -7.34973 PRESSURE: 3592200 -11298.2 7.05631 329.488 7.05631 -11826.5 -151.919 331.684 -149.415 -13685.3 GPRESSURE: 3592200 782.159 73.0641 392.385 45.587 586.427 60.2236 424.141 -17.5481 -1296.13 PRESSAVG: 3592200 726.411 8.85753 5.67492 8.85753 455.261 -47.1172 6.87266 -47.4406 -1218.59 GPRESSAVG: 3592200 724.199 0.897845 9.79217 10.4244 451.337 -42.608 6.01532 -36.3424 -1216.63 ENERGY: 3592200 6375.7444 12318.9895 5034.6132 249.6385 -113676.2486 1292.6840 1.4573 0.0000 35258.3172 -53144.8046 308.9114 -88403.1218 -52958.4927 309.1312 -12269.9910 24.1512 455677.1387 -12.3070 -13.6982 SMD 3592300 -11.5237 -4.66918 -30.6688 0 -0 42.9963 PRESSURE: 3592300 -11279.5 196.979 109.286 196.979 -11601.2 -192.706 107.427 -181.017 -13588.7 GPRESSURE: 3592300 1030.07 180.687 301.131 174.654 720.33 46.9793 259.504 -105.84 -1019.53 PRESSAVG: 3592300 789.916 24.2427 53.0559 24.2427 459.288 -88.2321 51.4863 -80.716 -1214.73 GPRESSAVG: 3592300 792.097 32.112 46.0933 20.1856 461.692 -87.1427 61.7944 -84.5545 -1214.21 ENERGY: 3592300 6333.8923 12259.5785 5020.2290 240.5329 -113847.6485 1507.9293 0.8825 0.0000 35356.8037 -53127.8003 309.7743 -88484.6040 -52948.4542 309.5162 -12156.4726 243.6240 455481.2419 11.4910 13.1943 SMD 3592400 -11.5886 -4.99284 -30.2161 0 0 -114.617 PRESSURE: 3592400 -11841 12.3765 -48.0563 12.3765 -11465.4 -80.105 -42.3457 -73.1599 -13009.5 GPRESSURE: 3592400 869.655 -57.5402 115.668 92.0569 705.66 6.35341 125.765 -213.062 -758.572 PRESSAVG: 3592400 717.796 -39.4926 94.3673 -39.4926 402.47 -86.6751 96.1659 -79.6522 -1167.82 GPRESSAVG: 3592400 717 -31.2446 94.4113 -31.7846 409.312 -106.065 96.5135 -82.8464 -1171.52 ENERGY: 3592400 6310.5235 12298.3055 5053.1080 246.3719 -113589.0055 1385.2013 0.9246 0.0000 35165.0157 -53129.5548 308.0940 -88294.5705 -52944.6981 310.0132 -12105.3115 272.2479 456567.4860 -15.8503 -15.0690 SMD 3592500 -11.7907 -5.19076 -30.3347 0 0 -73.7529 PRESSURE: 3592500 -12192.9 111.349 184.633 111.349 -11673.9 7.2774 194.015 12.3513 -13096.2 GPRESSURE: 3592500 585.464 61.1961 451.045 69.3326 499.408 36.2691 190.233 -45.442 -908.908 PRESSAVG: 3592500 660.276 -28.1113 25.976 -28.1113 432.091 -89.1901 33.955 -81.2712 -1036.87 GPRESSAVG: 3592500 656.282 -38.6029 24.3718 -25.2671 421.456 -76.474 26.7968 -84.3595 -1037.42 ENERGY: 3592500 6426.9445 12255.7511 5045.9494 235.3779 -113997.7124 1536.6643 1.1805 0.0000 35386.3341 -53109.5106 310.0331 -88495.8447 -52926.9743 309.5798 -12321.0267 58.6547 456054.4326 18.5002 13.4394 SMD 3592600 -11.7787 -5.26759 -30.4894 0 0 -20.3463 PRESSURE: 3592600 -12065.4 48.9543 -155.98 48.9543 -11637.2 -7.32218 -148.507 -11.1898 -12818.6 GPRESSURE: 3592600 514.956 15.7409 -8.66198 141.329 555.377 3.27665 146.448 -74.6535 -1028.29 PRESSAVG: 3592600 684.964 95.6241 130.969 95.6241 340.262 16.0691 140.514 17.6253 -1031.76 GPRESSAVG: 3592600 674.327 99.8977 128.601 91.7126 343.18 11.5344 140.479 27.0351 -1030 ENERGY: 3592600 6416.4067 12247.3774 5018.5197 251.4752 -113758.6262 1396.6498 1.1554 0.0000 35328.5727 -53098.4692 309.5270 -88427.0419 -52912.0370 310.0936 -12173.7339 14.0153 455690.2767 -2.1777 -4.1640 SMD 3592700 -11.7232 -5.02087 -30.5114 0 0 -13.0722 PRESSURE: 3592700 -11680 -61.2099 -35.1758 -61.2099 -11238.8 310.348 -34.1623 306.089 -12823.4 GPRESSURE: 3592700 868.555 5.16011 -21.2339 30.2102 877.686 224.647 -40.9123 103.858 -807.359 PRESSAVG: 3592700 778.506 -37.4168 27.8215 -37.4168 391.514 -5.54374 31.4267 -9.13993 -1101.51 GPRESSAVG: 3592700 784.373 -33.6965 41.1107 -28.18 400.703 -3.22333 39.8073 -15.3842 -1103.5 ENERGY: 3592700 6371.5538 12271.7476 5049.5778 254.4701 -113598.0744 1299.0383 0.9709 0.0000 35228.5652 -53122.1507 308.6508 -88350.7159 -52937.4736 309.2954 -11914.0692 312.9609 454364.9788 22.8349 27.1934 SMD 3592800 -11.7268 -4.93212 -30.3676 0 0 -63.3778 PRESSURE: 3592800 -11708.2 -299.044 110.405 -299.044 -11609.6 60.9776 120.037 49.3099 -13812.1 GPRESSURE: 3592800 594.829 -13.2081 9.64298 105.803 580.73 43.2528 30.7019 -55.9307 -1542.11 PRESSAVG: 3592800 803.556 0.62651 60.0467 0.62651 426.809 -6.76168 65.6158 -14.0758 -1177.22 GPRESSAVG: 3592800 805.596 -3.39628 55.9711 -7.61082 423.256 -11.0119 53.5807 -14.4088 -1171 ENERGY: 3592800 6398.5293 12317.7654 5075.7944 230.9974 -113969.4772 1469.6971 1.6254 0.0000 35322.5538 -53152.5144 309.4742 -88475.0682 -52968.3733 309.0488 -12376.6354 -122.1827 454336.4931 17.7136 19.2856 SMD 3592900 -11.8222 -5.24744 -30.0734 0 0 -165.919 PRESSURE: 3592900 -11215.1 -59.5439 9.45414 -59.5439 -11792.5 215.995 18.6864 206.827 -13162.2 GPRESSURE: 3592900 911.008 53.1307 100.376 153.81 698.313 62.5783 211.918 133.235 -842.541 PRESSAVG: 3592900 771.25 -94.3434 59.2051 -94.3434 369.33 -49.2086 68.8593 -61.218 -1156.59 GPRESSAVG: 3592900 773.294 -93.3185 52.5199 -93.6613 364.464 -39.3358 79.3562 -69.3114 -1163.6 ENERGY: 3592900 6325.2256 12286.6635 5073.2925 247.4269 -113655.4051 1248.5692 0.7706 0.0000 35387.8276 -53085.6291 310.0461 -88473.4567 -52890.1202 309.3123 -12056.6036 255.5929 454918.7586 -5.3370 -8.6138 SMD 3593000 -11.8492 -5.02049 -29.8875 0 0 -230.854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3593000 -11896.5 -56.2797 -597.331 -56.2797 -11675.6 62.7054 -593.7 63.6909 -13360 GPRESSURE: 3593000 285.695 -19.074 -359.331 -31.4712 377.098 79.07 -474.609 53.1127 -1233.25 PRESSAVG: 3593000 743.897 -63.6891 -6.97861 -63.6891 381.086 91.0292 -0.455651 89.3605 -1194.17 GPRESSAVG: 3593000 744.965 -69.7139 -4.2908 -73.6286 380.723 80.2939 0.191624 94.3165 -1191.11 TIMING: 3593000 CPU: 53569.9, 0.0229882/step Wall: 53569.9, 0.0229882/step, 23.4096 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3593000 6404.9539 12363.8206 5038.6945 251.8802 -113246.6493 1077.5181 0.3909 0.0000 35015.8451 -53093.5459 306.7871 -88109.3910 -52905.8572 308.0910 -12310.7125 -190.1538 455499.5738 -23.0622 -21.8089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3593000 WRITING COORDINATES TO DCD FILE AT STEP 3593000 WRITING COORDINATES TO RESTART FILE AT STEP 3593000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3593000 FINISHED WRITING RESTART VELOCITIES SMD 3593100 -11.402 -4.73865 -30.3807 0 0 -59.8718 PRESSURE: 3593100 -12114.5 -6.81538 125.651 -6.81538 -11554.4 51.2352 125.536 56.9271 -13358.9 GPRESSURE: 3593100 151.805 28.4133 6.85274 -110.653 625.156 44.5885 7.42195 23.5911 -1267.8 PRESSAVG: 3593100 617.884 -82.1937 -5.72998 -82.1937 592.445 -6.30923 -4.90749 -3.86634 -1164.86 GPRESSAVG: 3593100 614.221 -82.6727 -10.65 -72.2686 600.089 -0.317291 -5.25684 3.82591 -1165.67 ENERGY: 3593100 6494.3981 12244.0662 5028.7092 237.2190 -113244.9591 1005.8065 0.2606 0.0000 35113.4548 -53121.0448 307.6423 -88234.4996 -52941.8391 309.0031 -12342.5759 -163.6120 456965.1000 15.1575 16.2150 SMD 3593200 -11.3879 -5.03169 -30.2743 0 0 -97.1595 PRESSURE: 3593200 -11761.9 157.165 375.078 157.165 -11901.1 240.754 385.909 239.672 -12952.3 GPRESSURE: 3593200 717.678 19.4706 174.978 71.5865 331.368 219.545 77.9535 112.202 -820.546 PRESSAVG: 3593200 673.232 -52.0708 97.9012 -52.0708 570.901 -95.4875 102.321 -91.772 -1079.63 GPRESSAVG: 3593200 668.187 -46.6545 103.707 -51.5431 563.335 -99.9653 98.4748 -93.5652 -1078.34 ENERGY: 3593200 6389.4278 12352.5440 5043.5476 229.5243 -113783.0389 1343.7299 0.5065 0.0000 35360.8986 -53062.8603 309.8102 -88423.7588 -52872.0745 309.4094 -12205.1010 76.1667 455951.4263 54.8352 51.0594 SMD 3593300 -11.4519 -5.16573 -30.102 0 0 -157.361 PRESSURE: 3593300 -11564.5 -82.0731 72.8865 -82.0731 -11464 -5.9363 76.8123 -9.71041 -13003 GPRESSURE: 3593300 715.598 -117.725 -58.2143 -106.946 568.95 -82.3469 13.2649 141.038 -1007.83 PRESSAVG: 3593300 612.863 0.186107 66.534 0.186107 583.77 -12.508 73.5968 -12.8428 -1201.47 GPRESSAVG: 3593300 622.507 -1.2592 65.7089 8.93099 589.655 -4.06783 70.113 -16.2695 -1204.71 ENERGY: 3593300 6359.5364 12358.8070 4976.9467 256.4717 -113719.5528 1342.6110 0.2804 0.0000 35405.0696 -53019.8299 310.1972 -88424.8995 -52829.3971 309.3700 -12010.5139 92.2379 456241.8226 -1.6139 2.4826 SMD 3593400 -11.3874 -5.35371 -30.2571 0 0 -103.852 PRESSURE: 3593400 -11702.5 -79.5771 558.223 -79.5771 -11499.3 -410.313 562.167 -405.874 -13666.3 GPRESSURE: 3593400 449.057 99.2497 252.426 101.009 450.411 -79.4436 268.515 -88.1582 -1608.61 PRESSAVG: 3593400 654.2 -20.3533 98.4505 -20.3533 505.873 -54.03 100.228 -56.5039 -1152.32 GPRESSAVG: 3593400 648.576 -15.1098 99.8298 -26.9135 503.587 -57.5217 100.819 -46.3315 -1147.33 ENERGY: 3593400 6351.7011 12428.3725 5046.6467 228.1976 -113584.2808 1376.2156 0.5594 0.0000 35092.2480 -53060.3398 307.4565 -88152.5878 -52870.3799 309.9888 -12289.3694 -236.3796 456433.6539 2.5847 1.6122 SMD 3593500 -11.2717 -5.14262 -30.7918 0 -0 81.5785 PRESSURE: 3593500 -11319.8 -77.0825 260.347 -77.0825 -11789.7 -334.028 265.098 -331.504 -12830.8 GPRESSURE: 3593500 1045.89 98.07 126.823 50.2308 827.739 -54.8276 210.827 -121.719 -758.91 PRESSAVG: 3593500 628.995 103.537 141.688 103.537 498.677 -152.684 146.524 -148.09 -1183.09 GPRESSAVG: 3593500 622.307 93.7138 143.786 100.327 501.818 -150.837 150.085 -156.604 -1190.2 ENERGY: 3593500 6277.5280 12335.6871 5031.7797 233.0168 -113639.7824 1271.9087 1.2457 0.0000 35393.1849 -53095.4317 310.0931 -88488.6165 -52899.4899 309.5564 -11980.0953 371.5742 456124.3049 -18.4721 -22.0248 SMD 3593600 -11.4843 -5.19412 -30.847 0 -0 100.386 PRESSURE: 3593600 -12285.6 37.9841 -137.288 37.9841 -12009.3 -118.089 -135.931 -117.622 -13076.5 GPRESSURE: 3593600 150.761 195.371 -36.9752 -46.2872 353.406 -138.52 53.2363 56.3103 -1063.15 PRESSAVG: 3593600 646.891 106.009 131.582 106.009 447.992 -62.8663 133.532 -61.5741 -1159.62 GPRESSAVG: 3593600 654.951 105.757 126.262 100.728 440.736 -66.8826 132.912 -60.5999 -1155.23 ENERGY: 3593600 6436.1096 12158.8180 5067.8249 247.6773 -113432.9663 1082.5445 0.4780 0.0000 35369.2089 -53070.3051 309.8830 -88439.5140 -52882.1922 308.9369 -12457.1264 -186.3272 455719.3735 -21.5808 -19.8471 SMD 3593700 -11.9297 -5.18942 -30.7633 0 -0 70.9687 PRESSURE: 3593700 -11603.8 360.882 -214.913 360.882 -11294.1 15.1624 -201.629 7.47531 -13273.2 GPRESSURE: 3593700 692.762 233.254 193.069 148.758 716.087 174.147 11.5125 4.98211 -953.449 PRESSAVG: 3593700 542.282 197.6 187.813 197.6 468.984 63.9344 198.103 61.2965 -1032.64 GPRESSAVG: 3593700 543.343 192.265 189.892 204.616 467.494 55.9212 192.517 60.249 -1033.96 ENERGY: 3593700 6468.9524 12230.3487 5101.5956 243.0475 -113580.3890 1319.8804 1.5732 0.0000 35212.0798 -53002.9114 308.5063 -88214.9912 -52827.5792 309.6915 -12056.9962 151.8000 455198.7550 -7.1253 -7.7061 SMD 3593800 -11.4912 -5.19019 -30.3304 0 0 -79.778 PRESSURE: 3593800 -11643.4 285.001 90.1813 285.001 -11952 -24.5492 94.7179 -39.7481 -13204.4 GPRESSURE: 3593800 741.584 14.5148 139.146 4.18162 353.525 -76.9582 209.128 12.2479 -1116.33 PRESSAVG: 3593800 584.311 113.252 3.80297 113.252 534.086 -71.8298 10.7281 -86.1199 -1188.62 GPRESSAVG: 3593800 588.783 120.628 1.14531 103.089 532.422 -66.8156 9.41845 -83.3247 -1184.68 ENERGY: 3593800 6469.3335 12199.9043 5019.6172 241.1137 -113827.7920 1446.7675 1.1973 0.0000 35392.1660 -53057.6924 310.0841 -88449.8585 -52871.8427 309.9862 -12266.5860 -7.0744 455677.6980 -23.4090 -21.1567 SMD 3593900 -11.938 -4.92352 -30.4135 0 0 -51.2418 PRESSURE: 3593900 -11651.1 400.995 255.617 400.995 -11640.9 139.394 263.103 135.032 -13031.2 GPRESSURE: 3593900 644.118 106.045 190.188 305.056 414.352 92.6407 126.576 84.7071 -986.091 PRESSAVG: 3593900 656.102 69.4375 72.1696 69.4375 474.997 127.868 77.2717 121.265 -1180.53 GPRESSAVG: 3593900 649.903 75.8785 79.7531 75.1285 478.441 129.639 87.3954 121.072 -1183.76 ENERGY: 3593900 6420.6023 12284.0404 5082.4865 242.0816 -113708.9710 1316.0946 1.4990 0.0000 35341.8851 -53020.2816 309.6436 -88362.1666 -52825.6794 310.1587 -12107.7210 24.1265 456141.0176 -16.4769 -18.4730 SMD 3594000 -11.8407 -5.12972 -30.0787 0 0 -167.9 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3594000 -11319.4 164.25 488.536 164.25 -11377.9 508.691 500.727 511.524 -12814 GPRESSURE: 3594000 939.484 120.957 203.247 -24.0559 491.023 222.667 160.384 349.602 -792.527 PRESSAVG: 3594000 786.022 93.8169 200.949 93.8169 370.93 140.061 212.42 135.951 -1107.83 GPRESSAVG: 3594000 787.771 78.933 192.487 101.321 370.635 140.795 195.027 126.172 -1113.58 TIMING: 3594000 CPU: 53592.9, 0.0230028/step Wall: 53592.9, 0.0230028/step, 23.4181 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3594000 6401.4003 12253.3383 5036.0574 252.6693 -113490.1972 1292.7104 2.1768 0.0000 35321.8692 -52929.9755 309.4682 -88251.8447 -52734.1688 310.3069 -11837.1014 212.6599 456073.9858 16.3736 14.9406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3594000 WRITING COORDINATES TO DCD FILE AT STEP 3594000 WRITING COORDINATES TO RESTART FILE AT STEP 3594000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3594000 FINISHED WRITING RESTART VELOCITIES SMD 3594100 -11.7115 -4.82917 -30.4904 0 0 -25.2104 PRESSURE: 3594100 -11639.8 -202.751 454.515 -202.751 -12248.8 -11.9036 471.254 4.40871 -13257.3 GPRESSURE: 3594100 963.477 -258.24 282.228 -112.694 -268.248 -146.405 333.447 -22.8352 -1357.4 PRESSAVG: 3594100 814.549 -1.82419 299.489 -1.82419 285.203 137.218 314.72 147.141 -1073.51 GPRESSAVG: 3594100 815.233 6.84778 289.709 -12.1019 284.529 130.977 326.812 160.972 -1066.19 ENERGY: 3594100 6368.0850 12290.8730 5028.1870 239.6216 -113157.2938 997.7236 2.6594 0.0000 35291.2837 -52938.8605 309.2003 -88230.1442 -52750.2799 309.9980 -12381.9589 -220.7222 457589.1259 8.7458 11.1906 SMD 3594200 -11.7411 -5.02777 -30.7095 0 -0 50.5481 PRESSURE: 3594200 -11905.6 -83.7651 220.122 -83.7651 -12027 161.816 229.922 169.593 -13181.3 GPRESSURE: 3594200 635.945 -29.0134 323.077 -144.052 21.4442 98.3925 242.183 361.292 -1283.22 PRESSAVG: 3594200 780.534 -12.7985 336.352 -12.7985 349.29 91.3683 351.282 105.877 -1163.54 GPRESSAVG: 3594200 782.63 -16.2698 343.66 -4.35817 349.494 92.3046 354.482 105.726 -1166.65 ENERGY: 3594200 6323.6080 12405.2602 5043.4721 251.6471 -113206.0919 1056.9052 1.7810 0.0000 35206.6680 -52916.7503 308.4589 -88123.4183 -52732.3514 309.8154 -12371.2969 -208.6098 458114.5860 -11.2374 -11.5100 SMD 3594300 -11.661 -4.90087 -30.4762 0 0 -30.8394 PRESSURE: 3594300 -12360 235.873 380.564 235.873 -12225.5 6.48492 386.273 6.70509 -13433.4 GPRESSURE: 3594300 112.464 277.864 372.333 182.606 300.954 20.8007 318.972 143.747 -1294.78 PRESSAVG: 3594300 706.834 116.167 136.587 116.167 444.297 60.9134 142.953 65.2676 -1171.98 GPRESSAVG: 3594300 692.309 122.782 143.647 112.759 448.045 60.6698 146.269 66.7672 -1173.08 ENERGY: 3594300 6404.9219 12300.6672 5056.4288 251.1174 -113422.0842 1274.3601 0.6049 0.0000 35147.1722 -52986.8116 307.9377 -88133.9837 -52801.5728 309.7353 -12672.9727 -293.7872 457664.9935 -6.9500 -10.9085 SMD 3594400 -11.8976 -5.1431 -30.4731 0 0 -32.2601 PRESSURE: 3594400 -11433.1 199.128 303.11 199.128 -10955.9 -110.101 307.614 -113.151 -13304.6 GPRESSURE: 3594400 872.321 174.307 190.835 169.027 1072.72 -183.636 322.825 -113.004 -1117.52 PRESSAVG: 3594400 761.904 205.596 162.597 205.596 479.726 115.306 167.562 112.335 -1200.92 GPRESSAVG: 3594400 764.423 194.67 158.625 199.111 475.694 122.386 161.575 90.6573 -1196.4 ENERGY: 3594400 6387.6098 12269.9694 5014.3867 255.8138 -113681.3022 1482.1602 0.3251 0.0000 35304.1086 -52966.9287 309.3126 -88271.0373 -52788.2510 309.6275 -11897.8518 275.8403 457527.8795 13.5712 14.5707 SMD 3594500 -12.2309 -4.85757 -30.3393 0 0 -79.105 PRESSURE: 3594500 -11464.7 23.3827 -33.769 23.3827 -11837.3 51.9718 -28.0578 50.1269 -13463.4 GPRESSURE: 3594500 791.354 -32.0934 -76.4035 -17.5287 13.2956 -16.5645 149.479 82.0695 -1299.22 PRESSAVG: 3594500 693.338 68.1903 152.814 68.1903 461.208 46.773 158.27 44.874 -1108.24 GPRESSAVG: 3594500 688.256 76.5795 156.304 85.5844 466.343 36.6491 154.697 58.6668 -1115.58 ENERGY: 3594500 6396.3453 12253.6035 5099.3531 252.3455 -113736.4804 1351.1386 1.0396 0.0000 35457.9411 -52924.7138 310.6604 -88382.6549 -52737.5260 310.3608 -12255.1043 -164.8578 456981.2803 15.4368 13.0056 SMD 3594600 -11.9429 -4.85954 -30.4253 0 0 -49.5827 PRESSURE: 3594600 -11639.5 259.204 36.1183 259.204 -11799.3 -3.22995 32.0305 -17.2456 -13111.9 GPRESSURE: 3594600 569.849 3.12743 11.7829 -22.0961 237.701 209.947 63.4658 -3.27928 -1103.57 PRESSAVG: 3594600 700.223 92.7347 103.834 92.7347 433.34 1.74259 103.421 -9.20833 -1024.18 GPRESSAVG: 3594600 704.891 92.6766 99.5838 80.6868 433.055 7.51787 106.498 -10.4921 -1027.41 ENERGY: 3594600 6467.0737 12331.0696 5032.9809 238.8108 -113351.9373 1252.2849 1.3600 0.0000 35151.0389 -52877.3186 307.9715 -88028.3575 -52695.0605 310.4301 -12183.5329 -98.6724 457275.7985 36.4615 36.8465 SMD 3594700 -11.986 -4.94317 -30.69 0 -0 42.0178 PRESSURE: 3594700 -11425.3 262.987 133.886 262.987 -11757.8 -125.733 132.224 -127.92 -12572 GPRESSURE: 3594700 747.973 12.7869 -67.0738 8.52085 500.222 -296.876 48.2788 -12.4123 -714.029 PRESSAVG: 3594700 586.761 68.6726 101.412 68.6726 448.265 40.5482 96.9266 34.1737 -1032.81 GPRESSAVG: 3594700 594.191 75.4937 104.32 50.2781 449.264 40.7742 100.252 33.0674 -1032.47 ENERGY: 3594700 6405.7689 12386.4252 5071.6881 249.5510 -113519.3610 1426.6958 0.4135 0.0000 35279.1353 -52699.6832 309.0938 -87978.8185 -52513.3178 310.0651 -11918.3808 178.0552 456906.7593 0.7399 3.6601 SMD 3594800 -12.2671 -4.72774 -30.393 0 0 -61.48 PRESSURE: 3594800 -11855.8 194.25 188.943 194.25 -11789.6 -63.8834 188.658 -61.5347 -12881.7 GPRESSURE: 3594800 281.86 -22.1277 93.2918 159.333 457.657 -124.258 60.2909 -136.909 -864.518 PRESSAVG: 3594800 623.927 52.6698 31.4448 52.6698 331.022 -84.798 30.5004 -81.0657 -900.894 GPRESSAVG: 3594800 628.638 48.3458 15.9353 70.186 329.981 -76.6807 30.0003 -76.721 -901.811 ENERGY: 3594800 6437.6883 12242.5904 5007.0455 256.0507 -113470.2869 1341.4480 1.5313 0.0000 35504.7938 -52679.1388 311.0709 -88183.9326 -52494.3115 310.7307 -12175.7288 -41.6669 457017.4247 18.0184 18.9361 SMD 3594900 -12.4128 -4.91741 -30.0477 0 0 -181.78 PRESSURE: 3594900 -11488.3 575.734 396.571 575.734 -11507.4 -190.073 401.447 -191.575 -13821.8 GPRESSURE: 3594900 688.735 186.844 314.42 243.025 548.483 -66.5761 97.8428 -77.0742 -1570.01 PRESSAVG: 3594900 633.167 147.435 103.484 147.435 435.654 -24.4509 107.17 -25.4487 -1031.71 GPRESSAVG: 3594900 624.926 142.279 117.766 154.74 438.265 -34.5637 102.661 -21.3491 -1033.26 ENERGY: 3594900 6459.5571 12330.0685 5116.0468 245.1332 -113302.3495 1219.2494 0.9831 0.0000 35236.8418 -52694.4697 308.7233 -87931.3115 -52506.6931 310.3778 -12272.5105 -110.9303 457563.1788 12.3691 9.9782 SMD 3595000 -12.0103 -4.50941 -30.726 0 -0 53.516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3595000 -11773.5 257.435 626.606 257.435 -11563.5 -54.8603 634.195 -58.2649 -13547.3 GPRESSURE: 3595000 634.558 -27.627 330.695 58.903 418.881 93.2847 208.427 1.58466 -1336.89 PRESSAVG: 3595000 616.56 51.3399 262.751 51.3399 447.714 67.931 267.289 66.7217 -1118.37 GPRESSAVG: 3595000 614.312 68.3446 261.831 36.8321 443.184 71.8069 271.084 66.3642 -1105.95 TIMING: 3595000 CPU: 53615.8, 0.0229342/step Wall: 53615.8, 0.0229342/step, 23.342 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3595000 6464.9103 12276.3033 5075.4802 260.2015 -113493.8965 1190.2090 1.1624 0.0000 35511.0064 -52714.6234 311.1254 -88225.6298 -52528.7759 310.9871 -12294.7276 -94.4840 457679.0454 -18.0331 -16.1519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3595000 WRITING COORDINATES TO DCD FILE AT STEP 3595000 WRITING COORDINATES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART VELOCITIES SMD 3595100 -11.7552 -5.0202 -30.6934 0 -0 41.8133 PRESSURE: 3595100 -11490.4 187.282 487.93 187.282 -11835.6 -179.966 500.516 -179.709 -13004.9 GPRESSURE: 3595100 692.351 75.5775 520.283 -3.18713 346.286 -124.779 382.687 -144.517 -928.884 PRESSAVG: 3595100 621.738 36.3801 189.01 36.3801 431.359 10.8306 199.787 10.1162 -1044.82 GPRESSAVG: 3595100 628.706 34.5453 192.685 35.4467 432.215 7.30299 191.101 7.84356 -1054.8 ENERGY: 3595100 6449.4676 12265.7842 5063.9347 240.3011 -113308.9911 1346.8248 1.9431 0.0000 35233.0412 -52707.6942 308.6900 -87940.7355 -52527.5729 310.2043 -12110.3143 36.5844 456867.3339 2.7591 2.0401 SMD 3595200 -11.9805 -5.12701 -30.6294 0 -0 19.2353 PRESSURE: 3595200 -12208.3 159.991 458.569 159.991 -12222.8 146.262 473.554 150.245 -13438.5 GPRESSURE: 3595200 282.739 137.197 387.279 28.4766 368.016 116.583 144.956 177.387 -1255.41 PRESSAVG: 3595200 630.235 81.742 148.733 81.742 326.244 -21.3583 163.276 -18.3188 -975.914 GPRESSAVG: 3595200 622.718 62.7336 153.124 99.0424 330.87 -18.98 163.213 -16.319 -969.475 ENERGY: 3595200 6468.4364 12319.8858 5000.2758 240.7702 -113233.9455 1167.8291 2.2544 0.0000 35190.1846 -52844.3091 308.3145 -88034.4938 -52645.8307 309.2927 -12623.2075 -201.5515 457213.9604 -6.4786 -5.2958 LDB: ============= START OF LOAD BALANCING ============== 53628.1 LDB: ============== END OF LOAD BALANCING =============== 53628.1 SMD 3595300 -11.9133 -5.13684 -30.2455 0 0 -114.454 PRESSURE: 3595300 -11685.2 129.654 -112.671 129.654 -11809.1 -472.907 -103.478 -462.521 -13125.9 GPRESSURE: 3595300 594.839 72.7225 5.36629 82.0538 361.566 -229.239 -175.791 -187.077 -1063.42 PRESSAVG: 3595300 665.491 40.2785 128.082 40.2785 388.675 -36.9348 140.987 -32.0777 -1002.78 GPRESSAVG: 3595300 668.508 49.5178 127.787 34.2866 388.323 -38.0431 143.053 -35.5109 -999.841 ENERGY: 3595300 6512.7761 12284.1427 5046.1639 248.8610 -113540.0805 1373.8777 2.7183 0.0000 35204.6342 -52866.9066 308.4411 -88071.5407 -52682.4660 309.1369 -12206.7360 -35.6710 456975.0103 17.1280 18.9965 LDB: ============= START OF LOAD BALANCING ============== 53630.4 LDB: TIME 53630.4 LOAD: AVG 1.504 MAX 1.54517 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22291 LDB: TIME 53630.4 LOAD: AVG 1.504 MAX 1.54517 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22291 LDB: ============== END OF LOAD BALANCING =============== 53630.4 SMD 3595400 -11.999 -4.83005 -30.2591 0 0 -110.085 PRESSURE: 3595400 -11900.1 58.4696 28.4446 58.4696 -11920.8 295.918 43.3461 297.058 -13062.2 GPRESSURE: 3595400 381.457 118.91 58.2702 50.113 310.73 288.802 82.4253 201.407 -1165.52 PRESSAVG: 3595400 650.769 21.6187 40.5161 21.6187 306.975 -31.8725 51.4475 -27.1798 -1048.86 GPRESSAVG: 3595400 655.933 18.1446 29.1601 25.8949 302.715 -31.211 59.725 -27.1249 -1054.93 ENERGY: 3595400 6496.9314 12288.7346 5036.6225 263.6784 -113461.4014 1144.2117 2.5717 0.0000 35391.3571 -52837.2940 310.0771 -88228.6511 -52656.1631 310.0608 -12294.3406 -157.7793 457301.1030 -30.3707 -32.0935 SMD 3595500 -12.0717 -4.89784 -30.8266 0 -0 86.7213 PRESSURE: 3595500 -11285.7 -283.984 -46.0957 -283.984 -11632.1 -103.483 -38.1124 -93.8187 -12468.3 GPRESSURE: 3595500 1127.83 -127.545 14.7276 -224.052 622.039 -169.828 -15.8419 -57.9918 -444.318 PRESSAVG: 3595500 688.585 48.4666 41.7398 48.4666 320.695 30.7904 52.495 35.6825 -1071.24 GPRESSAVG: 3595500 688.694 53.7586 34.1734 47.1827 323.429 29.3697 47.9396 31.1124 -1071.84 ENERGY: 3595500 6369.7602 12286.4659 5052.5390 250.2090 -113642.0706 1557.8403 0.9237 0.0000 35313.0573 -52811.2752 309.3910 -88124.3325 -52621.0747 309.6172 -11795.3708 435.1827 457966.5035 -20.6538 -19.9073 SMD 3595600 -11.6207 -5.11934 -30.5904 0 -0 4.30319 PRESSURE: 3595600 -12239.6 -323.462 106.074 -323.462 -11598.3 68.7027 117.671 71.9036 -13066.7 GPRESSURE: 3595600 161.013 -265.398 42.2139 -90.6101 462.018 70.8984 92.2124 121.997 -1009.45 PRESSAVG: 3595600 700.904 -105.646 74.9822 -105.646 307.353 -20.9897 86.9713 -13.205 -1045.43 GPRESSAVG: 3595600 699.42 -104.947 84.5222 -108.298 309.477 -21.9754 87.277 -18.5848 -1046.01 ENERGY: 3595600 6385.7911 12237.8744 5070.9793 276.8292 -113412.7540 1263.8396 1.0335 0.0000 35252.4960 -52923.9110 308.8604 -88176.4070 -52734.9620 309.0930 -12301.5194 -128.8069 458075.6522 -12.3895 -12.3715 SMD 3595700 -12.0406 -5.36947 -30.3465 0 0 -80.781 PRESSURE: 3595700 -11988.5 -313.262 483.154 -313.262 -11809.9 -346.303 495.886 -349.79 -13803.6 GPRESSURE: 3595700 199.009 -70.2851 215.37 -68.8359 140.953 -46.1429 341.466 -55.5519 -1540.29 PRESSAVG: 3595700 672.772 -14.9099 74.4329 -14.9099 477.16 -104.199 85.9771 -104.076 -1103.96 GPRESSAVG: 3595700 673.949 -15.3683 68.3973 -18.8743 475.501 -95.4509 85.1428 -99.2115 -1095.6 ENERGY: 3595700 6520.3614 12455.3277 5148.0928 257.4549 -113615.1673 1266.1170 1.1225 0.0000 35077.6610 -52889.0300 307.3286 -87966.6909 -52704.4747 309.1143 -12534.0073 -400.1096 457918.5075 15.3244 17.9495 SMD 3595800 -12.0257 -5.65038 -30.3294 0 0 -87.0404 PRESSURE: 3595800 -11681.3 61.4794 361.101 61.4794 -11981 25.1938 368.448 28.0463 -13018.2 GPRESSURE: 3595800 494.808 315.634 32.9905 62.7858 234.24 -39.9139 224.471 99.8235 -818.264 PRESSAVG: 3595800 630.674 -18.3875 12.8184 -18.3875 305.053 -40.3617 23.0551 -41.1892 -994.415 GPRESSAVG: 3595800 628.528 -33.2604 20.781 -13.9841 302.651 -40.0242 13.5507 -43.3447 -992.546 ENERGY: 3595800 6555.8610 12199.6419 5088.9810 250.9635 -113489.9843 1311.0990 1.5525 0.0000 35031.7447 -53050.1407 306.9264 -88081.8853 -52874.6186 308.7334 -12226.8348 -29.7386 457422.1761 -19.5629 -20.4558 SMD 3595900 -11.9866 -5.20031 -30.2451 0 0 -116.673 PRESSURE: 3595900 -11408.2 -221.075 202.19 -221.075 -12047.9 -48.6596 204.131 -45.5159 -13195.6 GPRESSURE: 3595900 637.265 -148.755 67.87 -119.31 309.318 8.7731 -127.499 18.8296 -1100.9 PRESSAVG: 3595900 691.24 22.8074 7.82185 22.8074 437.634 3.46908 12.5596 5.96256 -1163.65 GPRESSAVG: 3595900 681.104 30.9428 6.26985 26.7161 442.481 -12.1024 23.3029 22.2263 -1168.56 ENERGY: 3595900 6448.0786 12422.9383 5071.6792 243.6753 -113703.4192 1293.5840 0.9780 0.0000 35229.2696 -52993.2162 308.6569 -88222.4858 -52801.4796 309.4107 -12217.2453 -51.4393 456296.3347 -11.5927 -14.9921 SMD 3596000 -11.9457 -5.38564 -30.38 0 0 -70.1575 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3596000 -11705 -163.585 367.123 -163.585 -11771.8 -130.11 366.205 -130.636 -13205 GPRESSURE: 3596000 918.356 -88.8173 358.67 16.1944 586.262 24.0629 116.394 44.5731 -1028.59 PRESSAVG: 3596000 652.72 -26.8863 39.2309 -26.8863 403.011 -13.1874 39.1292 -10.5408 -1049.07 GPRESSAVG: 3596000 658.825 -29.8458 43.9062 -26.345 405.528 -1.94297 31.9395 -20.0103 -1052.39 TIMING: 3596000 CPU: 53638.9, 0.0230216/step Wall: 53638.9, 0.0230216/step, 23.4245 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3596000 6455.0355 12243.6457 5059.7485 249.3872 -113420.0548 1166.9074 1.7740 0.0000 35279.5424 -52964.0141 309.0974 -88243.5565 -52776.8946 309.7777 -12227.2318 158.6757 456806.1918 2.2193 3.9891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3596000 WRITING COORDINATES TO DCD FILE AT STEP 3596000 WRITING COORDINATES TO RESTART FILE AT STEP 3596000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3596000 FINISHED WRITING RESTART VELOCITIES SMD 3596100 -12.0794 -5.37729 -30.3108 0 0 -94.5647 PRESSURE: 3596100 -11562.7 -157.753 -22.097 -157.753 -12438.1 46.5788 -26.0676 45.5505 -13573.2 GPRESSURE: 3596100 679.482 -179.917 -24.9601 87.9319 84.9854 14.5776 -74.7969 212.768 -1415.99 PRESSAVG: 3596100 638.544 11.1141 -38.6146 11.1141 446.702 54.4938 -39.0244 54.019 -1012.98 GPRESSAVG: 3596100 637.924 10.2841 -40.0767 10.6525 443.947 44.6929 -31.1251 54.3219 -1009.69 ENERGY: 3596100 6511.7861 12214.2243 5085.8845 251.8156 -112973.5177 787.3381 1.7725 0.0000 35128.1510 -52992.5458 307.7710 -88120.6967 -52813.1157 309.0876 -12524.6823 -217.1730 458014.2479 24.0895 24.0597 SMD 3596200 -11.8041 -5.31878 -30.5855 0 -0 0.518503 PRESSURE: 3596200 -11881 -190.383 -263.513 -190.383 -12047.8 278.706 -268.339 280.901 -13466.8 GPRESSURE: 3596200 332.924 -149.857 5.32623 -59.3786 91.8915 149.021 -231.637 133.104 -1670.95 PRESSAVG: 3596200 699.753 -21.6491 25.6682 -21.6491 420.867 38.2416 19.6856 39.9873 -1145.87 GPRESSAVG: 3596200 695.33 -21.7978 22.4635 -25.9042 417.808 42.3341 20.2779 40.6535 -1149.2 ENERGY: 3596200 6477.5961 12221.7257 5089.1294 244.9683 -113246.2143 1059.7467 1.6591 0.0000 35091.5761 -53059.8129 307.4506 -88151.3890 -52869.4355 308.6206 -12465.1966 -415.3767 457004.7205 -8.4168 -12.0199 SMD 3596300 -11.6576 -5.58025 -30.213 0 0 -129.217 PRESSURE: 3596300 -10907.9 210.174 -351.463 210.174 -11821.5 -350.506 -350.266 -347.475 -13315.4 GPRESSURE: 3596300 853.856 171.362 -88.1533 8.45334 418.594 -33.6688 77.3381 -174.681 -1188.58 PRESSAVG: 3596300 608.124 73.5402 82.2783 73.5402 332.027 -1.59199 81.9155 2.46585 -1031.92 GPRESSAVG: 3596300 615.098 75.6289 80.3136 71.0935 329.383 11.4876 87.6837 -3.71338 -1029.4 ENERGY: 3596300 6470.1729 12136.9035 4997.4177 240.4200 -113420.0203 1202.0285 2.2553 0.0000 35315.2000 -53055.6225 309.4098 -88370.8225 -52861.8405 309.1150 -12014.9450 27.9560 455718.7190 -30.5910 -28.3078 SMD 3596400 -12.0963 -5.47034 -30.7774 0 -0 66.4794 PRESSURE: 3596400 -11490 124.367 -218.506 124.367 -11489.2 181.934 -225.546 183.436 -12844.1 GPRESSURE: 3596400 523.585 20.0145 27.4253 -42.0149 585.007 295.93 12.3265 237.116 -1071 PRESSAVG: 3596400 740.187 44.3161 -47.7339 44.3161 426.051 -7.62461 -51.7071 -1.29807 -1103.17 GPRESSAVG: 3596400 740.306 43.1654 -46.1076 40.1253 430.406 -11.7125 -66.0012 6.8037 -1098.62 ENERGY: 3596400 6384.3283 12239.4790 5031.7773 252.3452 -113475.1150 1226.2939 1.4072 0.0000 35264.4177 -53075.0664 308.9649 -88339.4841 -52884.4285 309.3106 -11941.1070 12.5317 456123.8483 21.0214 24.0303 SMD 3596500 -11.9003 -5.11399 -30.2307 0 0 -123.787 PRESSURE: 3596500 -11577.5 300.706 69.8943 300.706 -11516.3 -13.8782 71.7117 -21.4404 -13353.5 GPRESSURE: 3596500 710.821 -35.6781 60.3903 24.4801 612.391 -50.9666 -27.2765 -103.549 -1247.69 PRESSAVG: 3596500 779.559 34.2774 -29.6397 34.2774 413.688 -24.6547 -29.8067 -30.0882 -1210.92 GPRESSAVG: 3596500 790.477 38.0242 -24.9903 30.6792 416.391 -31.274 -20.7265 -31.3256 -1218.7 ENERGY: 3596500 6460.3707 12141.6192 5037.2522 256.1012 -113526.5236 1362.2736 2.0582 0.0000 35204.3661 -53062.4826 308.4388 -88266.8487 -52880.3596 308.8308 -12149.1162 25.1753 455732.2621 -5.8922 -3.9446 SMD 3596600 -11.6736 -5.26154 -30.3918 0 0 -68.1522 PRESSURE: 3596600 -11712.2 -103.856 118.885 -103.856 -11939.8 139.052 124.313 127.174 -13419.4 GPRESSURE: 3596600 843.495 -63.9406 123.532 -98.4725 303.808 40.2638 243.199 288.736 -1019.31 PRESSAVG: 3596600 756.121 108.366 63.5025 108.366 440.005 37.9336 69.0769 27.7644 -1126.2 GPRESSAVG: 3596600 747.886 107.717 60.8316 111.304 440.884 45.1046 74.38 21.5298 -1121.03 ENERGY: 3596600 6478.2355 12171.1812 4980.1930 241.0038 -113408.7070 1300.7772 1.3982 0.0000 35153.6991 -53082.2189 307.9948 -88235.9180 -52903.5170 308.6081 -12357.1186 42.6658 456741.0470 23.3076 22.5783 SMD 3596700 -11.6283 -5.26211 -30.3823 0 0 -71.8137 PRESSURE: 3596700 -11620.3 -95.3 -142.025 -95.3 -11770.7 -54.9676 -143.516 -68.266 -13241.4 GPRESSURE: 3596700 862.145 -129.931 -190.48 112.379 654.353 -66.5171 -4.52897 -55.9965 -1206.49 PRESSAVG: 3596700 668.524 -4.40268 -4.48771 -4.40268 397.88 -45.1239 -4.04689 -56.528 -1054.79 GPRESSAVG: 3596700 660.411 -5.5937 -12.2486 7.93872 391.909 -50.5744 -5.95628 -50.0954 -1051.78 ENERGY: 3596700 6325.9009 12146.4071 5069.0160 253.9889 -113862.0876 1523.9687 1.7555 0.0000 35339.2928 -53201.7578 309.6209 -88541.0506 -53009.8896 308.5376 -12210.7908 103.3365 455545.0557 3.8715 0.1794 SMD 3596800 -11.6213 -5.32256 -30.2767 0 0 -108.852 PRESSURE: 3596800 -11710.1 66.9641 -250.912 66.9641 -11971.8 -46.5492 -251.506 -51.9742 -12795.7 GPRESSURE: 3596800 927.298 -185.979 -139.505 55.8573 306.753 66.4753 30.0345 18.4091 -850.168 PRESSAVG: 3596800 700.563 10.7508 27.1141 10.7508 342.416 8.89897 26.273 3.46514 -1094.12 GPRESSAVG: 3596800 713.031 17.5233 30.1086 -2.15264 335.245 8.62981 22.7748 -0.750697 -1097.63 ENERGY: 3596800 6430.9670 12336.5879 5045.5301 250.9956 -113535.0935 1283.0615 1.7114 0.0000 35072.7576 -53113.4825 307.2857 -88186.2400 -52930.5469 308.8772 -12159.2016 127.9609 456330.6311 -17.0477 -16.4506 SMD 3596900 -11.381 -5.48938 -30.3635 0 0 -79.0434 PRESSURE: 3596900 -11953.4 103.124 -59.4743 103.124 -12507.5 -75.3817 -59.9429 -78.4971 -13644.5 GPRESSURE: 3596900 254.017 116.647 -3.11736 67.2456 -101.42 -91.8181 -54.9378 -50.044 -1488.99 PRESSAVG: 3596900 668.118 10.555 31.0924 10.555 394.424 12.1572 30.3154 5.81091 -973.839 GPRESSAVG: 3596900 665.286 6.83308 32.6316 16.1092 398.96 26.7903 38.0024 0.0480027 -977.336 ENERGY: 3596900 6495.3930 12268.4963 5084.2341 228.4886 -113406.7865 1250.0960 1.3468 0.0000 34944.8126 -53133.9191 306.1647 -88078.7316 -52944.3821 309.2108 -12701.8162 -445.4630 456854.0161 29.5677 28.9699 SMD 3597000 -11.3956 -5.61008 -30.1597 0 0 -150.168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3597000 -11801.1 -29.575 376.422 -29.575 -11774.7 31.9638 381.487 27.7265 -13052.5 GPRESSURE: 3597000 423.52 25.0537 179.721 -65.9432 214.467 19.2818 367.456 86.3488 -1216.91 PRESSAVG: 3597000 692.161 92.3258 83.4914 92.3258 332.882 -84.8035 85.1989 -87.9389 -1013.4 GPRESSAVG: 3597000 683.495 98.3584 93.8694 98.9973 332.211 -90.849 79.603 -79.246 -1010.96 TIMING: 3597000 CPU: 53661.8, 0.0228914/step Wall: 53661.8, 0.0228914/step, 23.2856 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3597000 6317.2926 12254.3711 5011.5913 254.3606 -113503.0318 1293.5692 1.8396 0.0000 35159.7773 -53210.2301 308.0481 -88370.0074 -53029.1087 308.2233 -12209.4057 -192.9732 457358.4248 3.8812 1.5834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3597000 WRITING COORDINATES TO DCD FILE AT STEP 3597000 WRITING COORDINATES TO RESTART FILE AT STEP 3597000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3597000 FINISHED WRITING RESTART VELOCITIES SMD 3597100 -11.3048 -5.40921 -30.391 0 0 -70.1619 PRESSURE: 3597100 -11083.4 -85.928 -54.7698 -85.928 -11374.5 -154.876 -53.8723 -157.618 -12224.4 GPRESSURE: 3597100 1093.76 -145.696 -67.4157 -263.422 921.087 103.542 205.683 60.6144 -165.986 PRESSAVG: 3597100 706.294 24.3772 47.9016 24.3772 344.038 -4.96454 52.3581 -8.2383 -1096.48 GPRESSAVG: 3597100 716.74 13.6731 45.9002 15.6607 345.044 -9.00291 45.6682 -11.1169 -1102.03 ENERGY: 3597100 6367.1379 12192.0496 5038.2408 263.9965 -113825.5789 1646.5878 0.7901 0.0000 35058.7087 -53258.0674 307.1626 -88316.7762 -53074.1007 308.1816 -11560.7716 616.2883 456464.8072 -15.3825 -13.4153 SMD 3597200 -11.4708 -5.58439 -30.4221 0 0 -59.725 PRESSURE: 3597200 -11549 -204.968 212.573 -204.968 -12101.7 -75.199 211.717 -81.9173 -12838.2 GPRESSURE: 3597200 453.779 -282.662 154.643 -277.161 -31.3961 337.917 255.486 119.729 -1084.48 PRESSAVG: 3597200 716.84 -43.1116 -6.52025 -43.1116 232.693 -45.3243 -7.45113 -52.6618 -1006.7 GPRESSAVG: 3597200 715.353 -37.7103 -10.8885 -35.0639 234.201 -49.3347 -2.10276 -44.9326 -1001.94 ENERGY: 3597200 6340.3976 12053.3748 5004.1259 259.9427 -113403.9079 1234.1690 2.2427 0.0000 35354.8779 -53154.7771 309.7575 -88509.6551 -52962.0084 308.6458 -12162.9486 -220.6993 457217.4381 -19.0569 -17.4613 SMD 3597300 -11.4058 -5.61005 -30.4098 0 0 -64.3515 PRESSURE: 3597300 -11643.5 66.4831 -115.23 66.4831 -11451.6 -307.653 -114.493 -313.541 -12938.5 GPRESSURE: 3597300 464.259 100.841 -107.486 70.8785 290.172 -179.903 -44.7709 -138.591 -1012.62 PRESSAVG: 3597300 587.63 60.4813 2.68149 60.4813 378.532 10.173 2.72346 1.01253 -922.888 GPRESSAVG: 3597300 586.018 64.7093 6.51058 55.0475 378.952 20.3214 0.130803 -2.10457 -926.378 ENERGY: 3597300 6437.8183 12191.5926 5100.4517 242.0732 -113402.0372 1201.7410 1.0580 0.0000 35165.5188 -53061.7836 308.0984 -88227.3024 -52878.3594 309.1615 -12011.2336 -86.0620 456243.1394 14.4247 12.8640 SMD 3597400 -11.4989 -5.42782 -30.5732 0 0 -7.92607 PRESSURE: 3597400 -11445.6 94.4129 165.642 94.4129 -11576.6 -103.716 161.656 -107.949 -12561.4 GPRESSURE: 3597400 843.813 72.9708 9.7691 28.8652 539.691 -37.2212 123.844 -85.4288 -546.432 PRESSAVG: 3597400 584.226 42.8657 -11.5396 42.8657 342.564 -19.374 -13.112 -23.4352 -958.606 GPRESSAVG: 3597400 583.751 33.3598 -12.8431 42.2304 344.339 -30.6956 -3.40552 -34.9684 -949.736 ENERGY: 3597400 6370.2542 12255.0281 5122.4878 267.2301 -113490.4493 1301.1573 1.0590 0.0000 35200.6094 -52972.6234 308.4058 -88173.2328 -52790.7266 309.1644 -11861.2241 279.0240 456412.1507 -10.6054 -7.2153 SMD 3597500 -11.6418 -5.16943 -30.8569 0 -0 90.2908 PRESSURE: 3597500 -11714.5 281.47 116.492 281.47 -11976.6 -353.594 108.503 -352.605 -13015.7 GPRESSURE: 3597500 676.589 337.785 146.463 238.459 401.804 -117.916 -10.8206 27.0321 -973.66 PRESSAVG: 3597500 769.742 41.9248 -54.0954 41.9248 317.107 -25.4951 -59.8625 -24.1155 -1082.1 GPRESSAVG: 3597500 770.38 42.2219 -59.156 45.7594 319.919 -23.2369 -73.4046 -26.2089 -1084.06 ENERGY: 3597500 6315.7262 12220.0904 5073.5244 252.7704 -113379.6078 1222.0129 2.0293 0.0000 35270.3615 -53023.0926 309.0170 -88293.4541 -52836.8858 309.3600 -12235.6038 34.9111 456777.9929 1.5847 2.0807 SMD 3597600 -11.751 -5.09472 -30.4657 0 0 -45.9469 PRESSURE: 3597600 -11753.5 -130.027 -126.818 -130.027 -11994.6 -192.567 -135.189 -195.702 -13664.6 GPRESSURE: 3597600 637.904 34.7327 58.0892 -144.701 134.143 108.992 -152.333 -200.406 -1483.63 PRESSAVG: 3597600 789.052 -26.0377 -8.41302 -26.0377 255.397 -167.157 -19.699 -167.59 -1055.48 GPRESSAVG: 3597600 787.086 -14.4132 -9.28955 -33.3902 253.987 -163.475 -12.9104 -153.601 -1066.2 ENERGY: 3597600 6447.5054 12240.6722 5089.4560 258.7310 -113417.4417 1319.7510 2.0369 0.0000 35129.7401 -52929.5490 307.7849 -88059.2891 -52746.6429 309.4403 -12470.9004 -237.1943 456389.0002 -3.6764 -8.3746 SMD 3597700 -11.5093 -5.17174 -30.0378 0 0 -194.965 PRESSURE: 3597700 -11601.4 -128.382 -223.711 -128.382 -11630.8 -219.083 -228.944 -221.955 -13037.5 GPRESSURE: 3597700 669.855 -180.595 -135.442 -138.838 568.126 -251.197 -288.982 -291.958 -701.197 PRESSAVG: 3597700 730.934 0.837768 -112.663 0.837768 340.971 -112.901 -120.508 -119.652 -1101.4 GPRESSAVG: 3597700 732.888 0.255775 -109.879 7.50566 331.554 -106.42 -116.627 -117.911 -1087.81 ENERGY: 3597700 6410.9211 12279.3217 5109.4296 251.3379 -113520.4844 1158.4374 1.5034 0.0000 35347.3050 -52962.2282 309.6911 -88309.5332 -52773.1510 309.1402 -12089.9151 178.9279 455359.8481 -9.8312 -7.7892 SMD 3597800 -11.8916 -4.81513 -30.4152 0 0 -64.2121 PRESSURE: 3597800 -11279.4 52.7907 -230.821 52.7907 -12047.7 -0.734427 -237.782 -10.1337 -13783.6 GPRESSURE: 3597800 446.451 -131.604 -120.014 -15.6004 6.81411 -6.67082 -180.344 -180.963 -1557.69 PRESSAVG: 3597800 723.171 11.3463 -96.421 11.3463 310.698 22.0306 -102.337 18.3684 -1083.12 GPRESSAVG: 3597800 722.793 10.2829 -96.851 9.45239 307.515 18.557 -102.612 -1.18068 -1084.01 ENERGY: 3597800 6405.9701 12186.2627 5087.4789 251.5211 -113354.0835 1273.5122 1.6513 0.0000 35105.3419 -53042.3454 307.5712 -88147.6872 -52859.6380 309.4062 -12370.2227 -368.1425 455765.5885 -16.4156 -17.9001 SMD 3597900 -11.8726 -5.11577 -30.2064 0 0 -137.076 PRESSURE: 3597900 -11589.8 87.7814 -279.721 87.7814 -12035.8 -502.19 -291.676 -512.449 -13261.4 GPRESSURE: 3597900 528.439 74.9826 106.165 152.999 -87.7026 -368.064 -68.8536 -224.767 -1223 PRESSAVG: 3597900 690.399 -18.9797 13.1219 -18.9797 284.693 -85.2844 2.91187 -96.789 -993.85 GPRESSAVG: 3597900 691.818 -18.6868 20.6114 -19.113 294.783 -83.9581 -8.22258 -87.4472 -1006.4 ENERGY: 3597900 6291.8853 12251.8427 4986.8379 256.0895 -112766.4638 860.2264 2.3209 0.0000 35118.9227 -52998.3383 307.6902 -88117.2611 -52809.9137 308.3259 -12295.6990 -260.7556 456435.8936 -6.2529 -6.6000 SMD 3598000 -11.4952 -5.28761 -30.0372 0 0 -196.217 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3598000 -11538 525.889 82.6571 525.889 -12178.9 -105.07 79.6337 -114.641 -13101.2 GPRESSURE: 3598000 817.797 306.685 175.559 557.042 521.965 -242.081 53.4221 -268.207 -1192.72 PRESSAVG: 3598000 699.461 133.571 66.7265 133.571 422.401 -14.255 56.6025 -26.3606 -1074.29 GPRESSAVG: 3598000 707.159 128.409 58.6502 128.716 421.182 -15.6144 75.4351 -23.4854 -1067.28 TIMING: 3598000 CPU: 53684.7, 0.0229675/step Wall: 53684.7, 0.0229675/step, 23.3567 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3598000 6398.2927 12220.1915 5037.6886 237.1084 -113075.5059 1096.6450 1.2546 0.0000 35196.1413 -52888.1839 308.3667 -88084.3251 -52694.2091 308.9647 -12272.6625 49.0143 455814.0897 15.8587 20.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3598000 WRITING COORDINATES TO DCD FILE AT STEP 3598000 WRITING COORDINATES TO RESTART FILE AT STEP 3598000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3598000 FINISHED WRITING RESTART VELOCITIES SMD 3598100 -11.4968 -5.26599 -30.4626 0 0 -48.7677 PRESSURE: 3598100 -12004.6 -86.5981 129.455 -86.5981 -12214.1 -136.271 119.472 -137.76 -13545.9 GPRESSURE: 3598100 248.592 3.37485 83.464 -10.4166 -83.5824 -168.522 -64.4458 -211.108 -1454.87 PRESSAVG: 3598100 702.998 19.5033 188.382 19.5033 296.334 28.7645 181.397 23.1844 -1081.12 GPRESSAVG: 3598100 693.17 12.6649 190.79 31.2885 299.608 26.3672 163.315 13.2542 -1083.21 ENERGY: 3598100 6431.5234 12176.3575 5019.9989 241.7855 -112903.9663 1012.6886 0.8814 0.0000 35157.8912 -52862.8399 308.0316 -88020.7311 -52683.5977 309.3824 -12588.2125 -429.9527 456309.1949 -27.2628 -30.1453 SMD 3598200 -10.951 -5.47156 -30.5795 0 0 -8.50535 PRESSURE: 3598200 -11590.6 81.2316 185.487 81.2316 -11788 -95.4573 166.336 -93.3037 -12798 GPRESSURE: 3598200 715.422 175.145 78.1242 77.2308 450.567 77.4521 24.4705 56.9604 -708.332 PRESSAVG: 3598200 674.636 52.9846 131.423 52.9846 365.746 -24.7113 116.156 -21.2904 -996.443 GPRESSAVG: 3598200 676.033 59.631 125.917 43.8773 365.799 -24.8377 125.69 -8.59638 -986.197 ENERGY: 3598200 6437.0471 12241.9597 5048.5770 251.8639 -113463.6650 1385.7040 2.0701 0.0000 35228.9568 -52867.4863 308.6542 -88096.4431 -52687.7059 309.2288 -12058.8790 152.5522 454051.1717 14.6464 18.5448 SMD 3598300 -11.5046 -4.97744 -30.3361 0 0 -93.4271 PRESSURE: 3598300 -11753.1 -32.4732 669.742 -32.4732 -11686.4 -154.717 653.514 -162.83 -12624.1 GPRESSURE: 3598300 681.492 32.4393 475.208 -17.8454 553.256 -9.53216 307.299 -218.573 -506.931 PRESSAVG: 3598300 634.5 -6.40479 258.39 -6.40479 379.819 -19.9206 239.085 -22.703 -1064.2 GPRESSAVG: 3598300 631.497 -10.7347 262.181 -7.19442 382.063 -19.2399 236.631 -27.6247 -1069.54 ENERGY: 3598300 6439.6616 12225.8556 5044.6920 244.0546 -113355.3985 1263.7749 1.7181 0.0000 35268.4673 -52867.1745 309.0004 -88135.6418 -52691.4741 309.6657 -12021.1754 242.6056 454674.6653 -16.6264 -18.6589 SMD 3598400 -11.37 -5.06448 -30.122 0 0 -168.132 PRESSURE: 3598400 -11172.8 254.575 391.545 254.575 -11650.3 60.9741 390.409 56.4357 -12774 GPRESSURE: 3598400 932.926 241.918 243.465 156.625 463.987 164.887 279.056 56.8163 -690.285 PRESSAVG: 3598400 690.701 -29.2954 146.005 -29.2954 366.827 45.5893 135.463 37.9436 -1146.25 GPRESSAVG: 3598400 685.01 -24.0104 144.161 -33.754 359.976 45.3996 140.983 31.6215 -1139.27 ENERGY: 3598400 6465.8471 12174.3350 5102.0402 243.5130 -113159.5322 1248.2574 0.4974 0.0000 35085.1534 -52839.8886 307.3943 -87925.0420 -52659.8697 309.2950 -11865.7281 235.5427 454669.4422 -29.5744 -31.4265 SMD 3598500 -11.3186 -5.10646 -30.6753 0 -0 23.731 PRESSURE: 3598500 -11386.4 -267.095 131.043 -267.095 -12465.8 -120.862 132.737 -126.998 -13451.2 GPRESSURE: 3598500 556.45 -138.622 93.4059 -40.9818 -190.841 -31.3758 50.113 72.2487 -1267.72 PRESSAVG: 3598500 764.6 -96.5876 173.729 -96.5876 312.103 19.8098 174.901 14.2412 -1003.06 GPRESSAVG: 3598500 766.88 -78.7381 179.645 -90.123 314.605 21.9114 167.275 25.5357 -1006.67 ENERGY: 3598500 6458.0429 12434.9332 5105.3530 252.9861 -113297.5540 1135.5474 1.1715 0.0000 35095.3562 -52814.1638 307.4837 -87909.5200 -52627.8126 309.5869 -12434.4645 -300.7034 455830.5588 24.5491 24.9392 SMD 3598600 -11.653 -4.89732 -30.3075 0 0 -104.384 PRESSURE: 3598600 -11161.9 -203.154 367.275 -203.154 -12178.3 -163.587 369.445 -166.332 -13602.2 GPRESSURE: 3598600 955.721 -216.708 447.823 -22.5529 246.017 -106.191 239.263 -204.564 -1318.75 PRESSAVG: 3598600 792.944 -117.636 166.693 -117.636 364.651 20.76 166.905 18.3797 -1126.79 GPRESSAVG: 3598600 793.57 -142.302 168.454 -112.38 363.207 17.6204 161.269 15.9571 -1121.62 ENERGY: 3598600 6368.1843 12306.9081 5055.8042 248.9240 -113016.5012 1047.0710 0.7706 0.0000 35223.4639 -52765.3751 308.6061 -87988.8391 -52581.8397 309.6380 -12314.1133 -39.0047 456410.4133 10.2682 11.7188 SMD 3598700 -12.1121 -5.16925 -29.9314 0 0 -235.403 PRESSURE: 3598700 -10990.2 -557.056 263.414 -557.056 -11473.5 -7.26113 266.372 -21.0275 -13696.1 GPRESSURE: 3598700 1012.22 -306.163 142.12 -256.014 539.875 -140.878 146.576 -49.5939 -1428.62 PRESSAVG: 3598700 732.561 -90.9944 155.201 -90.9944 371.422 -32.3254 160.238 -41.2375 -1121.28 GPRESSAVG: 3598700 739.538 -87.2474 161.36 -100.903 365.81 -40.5455 158.868 -45.2221 -1133.77 ENERGY: 3598700 6332.4961 12181.5578 5115.8368 266.4621 -113447.9347 1316.5286 2.0539 0.0000 35442.8934 -52790.1060 310.5286 -88232.9993 -52597.7975 310.1808 -12053.2557 41.1586 455302.9047 -5.7648 -9.4743 SMD 3598800 -11.995 -5.12848 -30.4103 0 0 -69.368 PRESSURE: 3598800 -11035 125.157 855.294 125.157 -11797.4 40.7898 855.311 23.7842 -12695.6 GPRESSURE: 3598800 953.302 21.9325 445.619 -19.6267 301.41 28.3908 484.295 68.0886 -739.468 PRESSAVG: 3598800 752.065 -72.0969 140.832 -72.0969 408.621 -54.4503 141.507 -72.7669 -1183.68 GPRESSAVG: 3598800 748.855 -71.1735 137.471 -68.8802 418.814 -44.6204 132.313 -67.3106 -1186.13 ENERGY: 3598800 6349.0887 12222.4100 5106.0595 264.3192 -112937.6788 937.9212 2.1358 0.0000 35273.5107 -52782.2337 309.0446 -88055.7444 -52599.9273 309.5068 -11842.6566 171.7479 454801.9093 -7.6649 -6.1540 SMD 3598900 -11.4142 -5.2528 -30.5391 0 0 -24.9668 PRESSURE: 3598900 -11284.8 15.047 609.978 15.047 -12522.1 203.285 609.797 193.979 -13755.7 GPRESSURE: 3598900 872.366 -100.909 537.616 -70.3856 -284.614 76.6807 448.42 142.764 -1512.14 PRESSAVG: 3598900 774.416 -53.4426 301.827 -53.4426 251.932 -38.8943 300.565 -51.8973 -1103.97 GPRESSAVG: 3598900 774.718 -61.8765 294.092 -44.7033 254.133 -36.4644 314.079 -49.4947 -1098.41 ENERGY: 3598900 6436.8812 12323.4308 5043.1185 233.9980 -112996.9161 895.9879 1.1419 0.0000 35223.6591 -52838.6987 308.6078 -88062.3578 -52659.0021 309.6976 -12520.8700 -308.1282 455955.7778 -25.8728 -23.1858 SMD 3599000 -11.4591 -5.36465 -30.1992 0 0 -143.414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3599000 -11539.4 -244.462 157.402 -244.462 -11857.4 -245.703 150.298 -254.531 -13308.2 GPRESSURE: 3599000 611.385 -237.754 158.232 -113.501 527.574 -100.171 217.077 -125.791 -1216.55 PRESSAVG: 3599000 801.223 -19.9345 214.997 -19.9345 376.668 3.42904 213.042 -6.65209 -1054.84 GPRESSAVG: 3599000 795.641 -4.60956 218.802 -33.3896 368.204 -1.65126 213.008 -7.93268 -1051.47 TIMING: 3599000 CPU: 53707.7, 0.0229367/step Wall: 53707.7, 0.0229367/step, 23.319 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3599000 6422.5417 12341.1314 5049.3924 235.8884 -113155.8198 1036.1844 1.3386 0.0000 35162.3848 -52906.9581 308.0709 -88069.3429 -52722.3128 309.7738 -12234.9734 -25.8652 455380.4884 41.0184 37.4572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3599000 WRITING COORDINATES TO DCD FILE AT STEP 3599000 WRITING COORDINATES TO RESTART FILE AT STEP 3599000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3599000 FINISHED WRITING RESTART VELOCITIES SMD 3599100 -11.2064 -5.29496 -30.6793 0 -0 23.0155 PRESSURE: 3599100 -11759.3 -21.6439 18.6568 -21.6439 -12126 -243.965 12.3364 -244.795 -12932.4 GPRESSURE: 3599100 581.125 -24.0347 16.7916 -18.1801 214.117 -143.985 16.1701 -158.209 -1050.03 PRESSAVG: 3599100 677.256 -3.06981 124.735 -3.06981 340.813 -28.1275 120.087 -33.8565 -1093.45 GPRESSAVG: 3599100 680.494 -5.76466 124.96 5.01731 348.676 -20.0626 122.336 -22.5617 -1108.94 ENERGY: 3599100 6423.1880 12217.3382 5073.0341 260.1488 -113313.2028 1174.5346 1.0260 0.0000 35318.0312 -52845.9020 309.4346 -88163.9331 -52663.6824 309.7620 -12272.5762 -84.9309 456289.0664 -25.1257 -26.5904 SMD 3599200 -11.1223 -5.01006 -30.8614 0 -0 85.9412 PRESSURE: 3599200 -10844.8 233.153 315.862 233.153 -11765 -614.213 303.997 -621.507 -12794.4 GPRESSURE: 3599200 939.13 36.083 174.801 -27.3254 529.273 -399.471 247.046 -116.406 -991.881 PRESSAVG: 3599200 867.358 -17.351 171.809 -17.351 230.126 -123.264 160.302 -130.84 -1012.23 GPRESSAVG: 3599200 868.448 -31.3262 176.515 -12.4575 226.742 -131.103 153.354 -129.825 -1001.34 ENERGY: 3599200 6380.3485 12292.1797 5049.3039 251.5796 -113248.2562 1163.3297 1.1414 0.0000 35242.0862 -52868.2873 308.7692 -88110.3735 -52684.5029 310.4541 -11801.4049 158.8405 456066.8792 28.4190 31.2843 LDB: ============= START OF LOAD BALANCING ============== 53719.9 LDB: ============== END OF LOAD BALANCING =============== 53719.9 SMD 3599300 -11.6627 -5.20173 -30.4196 0 0 -67.8685 PRESSURE: 3599300 -11113.1 -91.2005 66.8437 -91.2005 -11799.4 -340.682 57.3886 -358.165 -13351.6 GPRESSURE: 3599300 756.754 -202.713 178.663 -60.5868 317.528 10.5654 124.447 -78.1497 -1350.17 PRESSAVG: 3599300 804.522 -43.1203 144.05 -43.1203 316.958 -90.1665 136.027 -103.014 -1174.1 GPRESSAVG: 3599300 799.867 -29.8675 144.912 -55.9514 312.943 -94.1059 145.554 -108.036 -1169.74 ENERGY: 3599300 6375.7597 12362.2966 4997.6024 267.5808 -113399.5059 1234.5679 1.6666 0.0000 35276.6694 -52883.3624 309.0722 -88160.0318 -52705.7432 310.2518 -12088.0674 -91.9645 455326.0043 -17.5390 -18.9752 LDB: ============= START OF LOAD BALANCING ============== 53722.2 LDB: TIME 53722.2 LOAD: AVG 1.51131 MAX 1.54873 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22902 LDB: TIME 53722.2 LOAD: AVG 1.51131 MAX 1.54873 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22902 LDB: ============== END OF LOAD BALANCING =============== 53722.2 SMD 3599400 -11.6233 -5.36573 -30.2039 0 0 -143.164 PRESSURE: 3599400 -11398.1 7.96423 443.498 7.96423 -11795.4 -475.165 431.232 -484.621 -12709.1 GPRESSURE: 3599400 826.846 -61.0571 256.819 90.3698 406.009 -197.724 462.192 -166.243 -859.612 PRESSAVG: 3599400 851.628 -11.0516 191.777 -11.0516 232.299 -161.485 181.465 -174.373 -1062 GPRESSAVG: 3599400 855.395 -21.0138 185.753 6.799 235.637 -155.464 184.28 -172.017 -1059.61 ENERGY: 3599400 6366.1189 12282.7318 5028.8576 229.6838 -113326.6074 1300.8258 1.8090 0.0000 35141.5459 -52975.0347 307.8884 -88116.5806 -52790.3027 309.2604 -11967.5411 124.4141 456232.5719 7.3099 10.4751 SMD 3599500 -11.9573 -5.59022 -30.4855 0 0 -45.6962 PRESSURE: 3599500 -11445.7 -120.526 320.289 -120.526 -11773.8 -298.919 304.969 -314.74 -13280.3 GPRESSURE: 3599500 867.184 -140.314 226.553 -118.926 435.892 9.33788 247.621 -4.82364 -1252.49 PRESSAVG: 3599500 899.553 21.0194 141.173 21.0194 232.886 -72.8604 127.487 -84.8762 -1104.99 GPRESSAVG: 3599500 903.253 35.9713 137.604 9.0874 243.873 -67.8657 124.374 -84.4156 -1110.5 ENERGY: 3599500 6362.3622 12294.5348 5032.0635 239.3169 -113425.8453 1159.2596 3.9890 0.0000 35477.0213 -52857.2980 310.8276 -88334.3193 -52673.1147 309.3087 -12166.6032 16.8605 455555.1410 9.1493 12.2073 SMD 3599600 -11.3758 -5.76414 -30.2995 0 0 -110.653 PRESSURE: 3599600 -11957 178.438 322.412 178.438 -12944.4 -278.499 317.944 -289.756 -13364.6 GPRESSURE: 3599600 438.63 -22.1842 178.341 218.199 -381.741 -83.3279 78.1385 67.6562 -1241.62 PRESSAVG: 3599600 825.808 28.5148 136.694 28.5148 273.324 -32.5632 127.143 -47.0439 -1093.98 GPRESSAVG: 3599600 824.815 15.0299 142.058 26.1664 268.905 -32.5597 130.531 -49.9227 -1087.9 ENERGY: 3599600 6503.8042 12342.0441 5073.9877 245.8656 -113296.2256 1086.1809 2.0772 0.0000 35159.7356 -52882.5302 308.0477 -88042.2658 -52703.0047 310.4192 -12755.3353 -394.9094 455454.3275 1.7169 1.9396 SMD 3599700 -11.6134 -5.89915 -30.8318 0 -0 73.9348 PRESSURE: 3599700 -12085.5 -10.819 164.15 -10.819 -12294.9 -405.717 162.655 -418.293 -13327 GPRESSURE: 3599700 414.446 115.511 16.41 -33.9917 430.097 -183.866 159.61 -168.76 -1268.19 PRESSAVG: 3599700 943.877 139.228 125.619 139.228 211.944 -74.0968 122.296 -83.3664 -1143.69 GPRESSAVG: 3599700 942.116 140.693 121.695 139.022 203.252 -76.7771 124.07 -89.5248 -1153.89 ENERGY: 3599700 6414.3026 12293.3904 5020.2997 258.7949 -113345.4111 1274.4798 2.0880 0.0000 35188.1660 -52893.8896 308.2968 -88082.0556 -52707.4716 309.5718 -12569.1360 -141.2143 455493.2339 4.0440 -2.8417 SMD 3599800 -11.4646 -5.31312 -30.6965 0 -0 26.5789 PRESSURE: 3599800 -10939.4 77.1749 -145.409 77.1749 -11816.7 -56.7285 -150.659 -73.3913 -13270.3 GPRESSURE: 3599800 748.18 -38.8425 37.5567 127.693 394.446 176.745 214.714 93.6331 -1290.37 PRESSAVG: 3599800 807.822 -4.84989 -2.80821 -4.84989 410.561 -67.9144 -6.46437 -82.117 -1174.85 GPRESSAVG: 3599800 804.601 -5.24084 -0.081318 -7.92763 407.366 -66.1851 -2.58931 -78.7778 -1168.76 ENERGY: 3599800 6326.2509 12349.9650 5012.3679 269.6794 -113084.9432 998.2303 2.7810 0.0000 35202.7520 -52922.9168 308.4246 -88125.6688 -52740.7064 309.3897 -12008.7913 -49.2468 455558.5995 14.5122 14.4039 SMD 3599900 -11.5426 -5.22264 -30.696 0 -0 26.0548 PRESSURE: 3599900 -10393.7 -62.1829 -289.335 -62.1829 -11372.7 -97.3015 -293.531 -106.063 -13010.4 GPRESSURE: 3599900 1518.54 -26.1171 -169.276 -89.0178 782.633 -171.947 44.123 -42.3581 -894.345 PRESSAVG: 3599900 808.418 -5.95501 -68.5725 -5.95501 221.788 38.8531 -73.422 25.3022 -1089.88 GPRESSAVG: 3599900 805.138 -4.8932 -63.5042 -5.10637 219.495 19.77 -83.1333 30.6832 -1085.97 ENERGY: 3599900 6313.5158 12209.1414 5014.9060 225.5735 -113692.3074 1434.1787 3.1192 0.0000 35484.0710 -53007.8018 310.8894 -88491.8728 -52825.7077 309.1913 -11592.2681 468.9420 454158.0113 -19.8918 -20.4446 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3600000 -11.8304 -5.42528 -30.2692 0 0 -122.569 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3600000 -10791.1 -485.844 -74.6853 -485.844 -11672.7 309.653 -78.3546 292.828 -13405.3 GPRESSURE: 3600000 1062.73 -144.414 -53.5382 -237.53 224.723 284.189 113.574 115.968 -1127.76 PRESSAVG: 3600000 893.771 -138.402 -24.1181 -138.402 352.482 93.5111 -28.9119 77.1652 -1203.99 GPRESSAVG: 3600000 899.982 -132.193 -28.8316 -131.55 352.736 101.918 -29.943 58.6338 -1203.12 TIMING: 3600000 CPU: 53730.6, 0.0229431/step Wall: 53730.6, 0.0229431/step, 23.3191 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600000 6337.5480 12327.5535 5055.3227 225.3778 -113365.9118 1253.9292 2.6577 0.0000 35242.3920 -52921.1310 308.7719 -88163.5229 -52736.3833 309.9464 -11956.3645 53.2336 454906.5794 14.0867 16.5334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600000 WRITING COORDINATES TO DCD FILE AT STEP 3600000 WRITING COORDINATES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART VELOCITIES SMD 3600100 -11.7011 -5.41855 -30.4522 0 0 -59.3468 PRESSURE: 3600100 -11759.8 -393.88 -24.5173 -393.88 -11541 -95.0441 -22.6463 -114.454 -13157.9 GPRESSURE: 3600100 660.142 -230.847 -209.769 -283.804 485.247 -50.8554 31.454 -201.691 -1147.22 PRESSAVG: 3600100 870.766 -68.7253 73.1257 -68.7253 291.726 -103.334 70.9502 -122.907 -1217.84 GPRESSAVG: 3600100 876.292 -73.0796 82.2352 -77.3873 299.072 -95.2542 72.3543 -111.275 -1210.9 ENERGY: 3600100 6438.3168 12246.8536 5048.7073 238.0308 -113631.4480 1377.9683 3.0572 0.0000 35270.6046 -53007.9094 309.0191 -88278.5141 -52828.4202 309.5997 -12152.9205 -0.6110 454772.9407 -18.4485 -11.8465 SMD 3600200 -11.9355 -5.64231 -30.5749 0 0 -17.052 PRESSURE: 3600200 -12106.1 -256.202 0.914385 -256.202 -12154.8 325.303 7.54995 318.021 -13318 GPRESSURE: 3600200 521.25 -195.301 60.2606 -23.8669 314.15 150.934 175.102 229.18 -1335.83 PRESSAVG: 3600200 836.051 -45.6071 44.1514 -45.6071 312.438 -21.3738 47.0543 -35.4068 -1238.51 GPRESSAVG: 3600200 831.835 -45.6074 32.8218 -44.7067 321.217 -22.9384 48.202 -42.9361 -1248.91 ENERGY: 3600200 6486.7136 12210.1362 5063.5467 242.0228 -113439.1391 1338.4838 2.2088 0.0000 35036.4527 -53059.5745 306.9676 -88096.0272 -52884.4832 309.6067 -12526.3233 -166.8087 455412.1141 -30.0064 -31.9539 SMD 3600300 -11.8035 -5.66806 -30.6806 0 -0 19.3112 PRESSURE: 3600300 -11513.4 -152.306 23.1713 -152.306 -12592.7 -150.935 30.8914 -156.51 -13183.9 GPRESSURE: 3600300 1014.51 -182.844 152.596 -187.006 244.102 -54.4675 204.368 -13.1162 -1024.45 PRESSAVG: 3600300 865.619 -38.7576 134.669 -38.7576 428.854 43.2618 140.679 36.5201 -1234.19 GPRESSAVG: 3600300 860.707 -36.901 139.31 -42.2233 424.553 41.0241 137.417 44.3318 -1242.52 ENERGY: 3600300 6319.5228 12232.1770 5064.9721 235.3791 -113363.4585 1181.5996 1.4421 0.0000 35214.1404 -53114.2255 308.5244 -88328.3659 -52924.8500 309.0069 -12429.9784 78.0526 456106.3820 20.0936 14.2475 SMD 3600400 -12.3205 -5.57616 -30.2317 0 0 -136.964 PRESSURE: 3600400 -12023.6 -433.06 -164.706 -433.06 -12069.1 -240.098 -164.981 -255.997 -13703.5 GPRESSURE: 3600400 551.846 -364.291 -14.5616 -292.529 508.8 -138.58 -38.3186 -54.57 -1579.75 PRESSAVG: 3600400 686.063 -155.711 91.995 -155.711 453.866 18.8148 96.3852 8.38083 -1124.57 GPRESSAVG: 3600400 690.12 -151.184 89.4368 -147.599 448.808 34.3717 98.6058 3.3389 -1123.91 ENERGY: 3600400 6392.1477 12333.1235 5046.9935 249.0681 -113562.5032 1275.6506 3.6549 0.0000 35151.6226 -53110.2423 307.9767 -88261.8649 -52924.8625 308.6988 -12598.7659 -173.0350 455013.7178 5.1202 5.0055 SMD 3600500 -12.2623 -5.88274 -30.3002 0 0 -113.546 PRESSURE: 3600500 -10961.4 -333.503 154.099 -333.503 -11014.7 76.1795 150.405 69.7297 -12618.6 GPRESSURE: 3600500 1473 -154.611 118.448 -60.6416 973.467 77.6332 299.806 28.0614 -551.825 PRESSAVG: 3600500 827.746 -114.258 -4.23928 -114.258 395.035 41.0492 -9.27558 28.3316 -1174.2 GPRESSAVG: 3600500 822.178 -125.712 -8.71169 -114.547 388.76 37.5591 -6.19774 25.292 -1168.09 ENERGY: 3600500 6321.1287 12295.2704 5113.5419 244.9576 -113626.3783 1291.1449 3.3467 0.0000 35241.6096 -53115.3786 308.7651 -88356.9881 -52921.0978 309.0915 -11531.5650 631.5461 453738.4721 16.1947 14.2808 SMD 3600600 -12.1093 -5.4881 -30.093 0 0 -185.847 PRESSURE: 3600600 -11367.2 -238.702 80.4181 -238.702 -11301.1 -380.634 81.2939 -386.448 -13215.3 GPRESSURE: 3600600 720.227 -43.0873 14.0066 -140.785 567.439 -225.874 107.822 -178.23 -1310.17 PRESSAVG: 3600600 717.061 -83.3952 35.7144 -83.3952 479.178 114.592 35.5173 112.049 -1127.12 GPRESSAVG: 3600600 715.938 -79.6895 32.9974 -84.5317 483.256 114.293 32.6119 115.508 -1132.98 ENERGY: 3600600 6466.1069 12190.2592 5018.5970 252.8281 -113303.8850 1074.4093 1.7249 0.0000 35208.8314 -53091.1282 308.4779 -88299.9596 -52904.2800 308.7146 -11961.1977 -7.4998 454835.8119 23.0383 22.0696 SMD 3600700 -12.0413 -5.45008 -30.501 0 0 -44.4654 PRESSURE: 3600700 -11074 -293.292 -197.88 -293.292 -11372.8 284.82 -202.619 278.487 -13580 GPRESSURE: 3600700 762.426 -255.229 -179.302 -70.4167 370.203 254.23 -22.3839 289.821 -1556.95 PRESSAVG: 3600700 601.669 -101.528 97.5431 -101.528 610.419 100.447 94.2961 92.3739 -1246.66 GPRESSAVG: 3600700 613.527 -94.0711 93.5209 -98.1688 615.78 95.5552 94.5203 84.1263 -1243.56 ENERGY: 3600700 6397.5233 12205.0158 5005.7773 238.6804 -113364.1283 1137.6212 1.3054 0.0000 35256.4246 -53121.7804 308.8949 -88378.2051 -52931.5797 309.4873 -12008.9198 -141.4418 455108.0113 -11.5247 -4.7501 SMD 3600800 -12.5114 -5.44808 -30.6892 0 -0 20.5675 PRESSURE: 3600800 -11898.4 73.1929 224.053 73.1929 -11705.7 283.132 211.877 272.555 -13875.8 GPRESSURE: 3600800 359.784 124.284 148.496 152.228 -2.75255 202.468 207.753 114.574 -1881.33 PRESSAVG: 3600800 790.047 -78.2258 -59.6339 -78.2258 495.591 11.544 -64.966 2.93974 -1257.1 GPRESSAVG: 3600800 786.866 -83.8407 -52.9303 -74.5634 490.534 7.19026 -62.0638 12.9556 -1242.96 ENERGY: 3600800 6504.9113 12142.8768 4985.9385 234.2991 -113199.7333 934.5899 2.5389 0.0000 35212.1998 -53182.3790 308.5074 -88394.5788 -52996.8454 308.4185 -12493.3097 -508.0980 455483.5013 9.5130 11.4801 SMD 3600900 -12.296 -5.70064 -30.3574 0 0 -95.042 PRESSURE: 3600900 -12342.6 -147.639 182.912 -147.639 -12182.5 -166.765 171.799 -174.476 -13732.7 GPRESSURE: 3600900 275.319 -50.1436 -16.8794 -28.1941 161.517 -54.6208 36.9839 -20.5029 -1530.98 PRESSAVG: 3600900 785.212 -11.374 2.40713 -11.374 451.988 17.6864 -10.7271 7.13587 -1196.5 GPRESSAVG: 3600900 783.962 -14.2891 7.56148 -15.8527 457.106 21.1651 -8.19917 -2.02101 -1200.41 ENERGY: 3600900 6417.7921 12279.5477 5021.0367 251.1006 -113523.9166 1065.0058 1.3796 0.0000 35347.0746 -53140.9795 309.6891 -88488.0541 -52957.6842 309.0263 -12752.6017 -364.7154 455678.1171 13.5676 13.5513 SMD 3601000 -12.4961 -5.74523 -30.2622 0 0 -128.472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3601000 -11528.4 274.292 -23.8481 274.292 -11617.9 -266.751 -42.5891 -285.2 -13551.7 GPRESSURE: 3601000 975.148 263.971 272.691 374.844 580.852 -168.201 95.3952 -275.344 -1189.71 PRESSAVG: 3601000 724.275 -53.8103 40.6075 -53.8103 539.106 -75.3937 24.6624 -89.2824 -1296.34 GPRESSAVG: 3601000 716.47 -54.5138 41.7262 -58.9973 543.372 -86.5192 20.9866 -78.054 -1301.77 TIMING: 3601000 CPU: 53753.5, 0.022934/step Wall: 53753.5, 0.022934/step, 23.3035 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3601000 6383.9726 12270.5184 4948.6057 249.9191 -113502.4146 1282.3124 2.8972 0.0000 35167.4700 -53196.7192 308.1155 -88364.1891 -53001.7162 309.1196 -12232.6567 122.0970 456232.2243 -10.9853 -13.9768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3601000 WRITING COORDINATES TO DCD FILE AT STEP 3601000 WRITING COORDINATES TO RESTART FILE AT STEP 3601000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3601000 FINISHED WRITING RESTART VELOCITIES SMD 3601100 -12.4263 -5.51591 -30.6276 0 0 -1.87419 PRESSURE: 3601100 -11858.5 -127.157 311.825 -127.157 -12254.7 -119.19 304.404 -136.059 -13733.4 GPRESSURE: 3601100 490.889 25.3094 306.881 32.2898 152.319 -112.571 286.178 -197.698 -1197.99 PRESSAVG: 3601100 776.713 -101.586 39.5657 -101.586 514.746 -192.207 27.8759 -209.538 -1265.35 GPRESSAVG: 3601100 780.471 -105.44 41.2338 -100.404 511.745 -186.34 34.297 -209.682 -1265.29 ENERGY: 3601100 6362.3515 12166.3627 5046.1751 226.1708 -113501.0787 1182.8658 2.0147 0.0000 35303.9666 -53211.1714 309.3114 -88515.1381 -53026.9489 308.8476 -12615.5539 -184.9262 456186.7488 8.7017 8.9741 SMD 3601200 -12.0866 -5.65535 -30.2635 0 0 -128.698 PRESSURE: 3601200 -11729.2 198.905 -27.6246 198.905 -12607.7 -59.5087 -32.5442 -77.4271 -13687.6 GPRESSURE: 3601200 328.024 69.5224 231.414 140.761 -360.149 5.52603 125.01 192.49 -1426.74 PRESSAVG: 3601200 746.2 -97.4338 38.0228 -97.4338 414.916 7.61838 33.4583 -10.1097 -1079.03 GPRESSAVG: 3601200 743.824 -91.2318 31.4405 -99.8304 420.322 9.04903 32.2998 -19.5736 -1081.45 ENERGY: 3601200 6387.6849 12277.0848 5062.1757 226.7787 -113353.8778 1153.1917 2.0238 0.0000 35030.0160 -53214.9223 306.9112 -88244.9383 -53025.0751 308.8557 -12674.8061 -486.2880 457464.3196 27.3621 27.5645 SMD 3601300 -12.0242 -5.53054 -29.9798 0 0 -227.617 PRESSURE: 3601300 -11656 168.707 -535.096 168.707 -11127.9 -101.626 -534.222 -124.304 -12813 GPRESSURE: 3601300 726.831 49.2615 -431.514 156.645 801.769 93.9124 -202.606 145.708 -657.701 PRESSAVG: 3601300 517.715 87.3193 -17.877 87.3193 487.739 -49.04 -18.2589 -67.9293 -1116.82 GPRESSAVG: 3601300 521.814 81.544 -14.2187 94.8954 479.823 -50.7018 -18.0889 -65.2417 -1112.74 ENERGY: 3601300 6390.4567 12268.5451 5055.9888 261.6446 -113620.4138 1415.8403 1.8480 0.0000 35059.2248 -53166.8656 307.1671 -88226.0904 -52981.7990 308.6427 -11865.6616 290.2994 456621.8382 -37.1211 -37.0357 SMD 3601400 -12.2076 -5.45294 -30.2481 0 0 -134.762 PRESSURE: 3601400 -11884.7 204.927 -42.8541 204.927 -12654.3 -284.223 -44.2923 -299.396 -13739.6 GPRESSURE: 3601400 279.765 22.7249 80.0665 -56.6245 -64.5079 -97.5881 47.1074 -48.2678 -1549.42 PRESSAVG: 3601400 675.376 53.4238 20.2415 53.4238 463.55 -108.683 19.1562 -128.244 -1178.97 GPRESSAVG: 3601400 674.563 51.9254 12.853 45.121 469.747 -112.441 17.5759 -130.236 -1182.89 ENERGY: 3601400 6460.8525 12135.1666 5082.8875 270.7873 -113351.1171 1081.1125 1.0417 0.0000 35170.6437 -53148.6252 308.1433 -88319.2689 -52966.9540 308.0288 -12759.5276 -444.7219 457651.7659 -13.3468 -12.8593 SMD 3601500 -11.9381 -4.93872 -30.2027 0 0 -150.879 PRESSURE: 3601500 -11084.5 133.999 77.3221 133.999 -12022.8 -247.006 67.0064 -252.688 -13058.5 GPRESSURE: 3601500 1047.56 49.0607 127.465 14.755 440.611 -83.6544 -8.95206 -2.812 -1021.77 PRESSAVG: 3601500 740.064 39.3132 -83.1185 39.3132 462.569 -52.1509 -88.5017 -61.212 -1172.34 GPRESSAVG: 3601500 739.536 41.5994 -75.4967 49.1777 465.466 -50.1285 -91.2238 -64.7916 -1171.44 ENERGY: 3601500 6361.5437 12204.8928 5042.3458 250.6094 -113625.7824 1223.6789 1.2243 0.0000 35374.2182 -53167.2693 309.9269 -88541.4874 -52983.9766 308.2075 -12055.2771 155.4688 455983.3827 10.0968 11.1891 SMD 3601600 -12.2473 -4.91387 -30.1687 0 0 -163.016 PRESSURE: 3601600 -11447.1 113.581 106.102 113.581 -11955.1 -37.9578 96.2476 -57.0713 -14071.7 GPRESSURE: 3601600 698.41 26.0439 15.1343 -187.331 445.936 -42.9456 -122.954 -123.084 -1699.9 PRESSAVG: 3601600 679.874 62.985 30.747 62.985 411.153 -45.0684 21.5564 -63.2089 -1232.22 GPRESSAVG: 3601600 680.917 65.2695 26.2111 57.8486 400.026 -36.6464 12.0632 -64.1288 -1225.72 ENERGY: 3601600 6458.0415 12232.6970 5081.0666 250.0518 -113466.9774 1072.3282 2.8989 0.0000 35210.5799 -53159.3136 308.4932 -88369.8934 -52979.5016 308.9789 -12491.2807 -185.1833 456227.8478 -47.0643 -48.2587 SMD 3601700 -12.7195 -5.09229 -29.8385 0 0 -278.103 PRESSURE: 3601700 -11778.5 -131.096 -202.822 -131.096 -11772.7 159.752 -212.52 130.898 -13919 GPRESSURE: 3601700 754.053 -52.9302 -260.756 -380.398 432.267 172.41 -376.392 -99.462 -1528.28 PRESSAVG: 3601700 727.975 -39.6607 -42.7991 -39.6607 417.338 -25.6474 -52.6008 -50.0614 -1170.52 GPRESSAVG: 3601700 725.31 -50.8287 -39.3068 -40.0326 415.317 -29.8272 -52.6055 -39.9338 -1174.53 ENERGY: 3601700 6378.3456 12226.4926 5037.5060 257.2507 -113471.9696 1139.1152 3.5539 0.0000 35183.8113 -53245.8945 308.2587 -88429.7058 -53055.9594 309.5493 -12490.0821 -113.9858 455218.0665 -8.4027 -11.3011 SMD 3601800 -12.0312 -5.17087 -30.0233 0 0 -214.249 PRESSURE: 3601800 -11545.4 -91.9825 172.469 -91.9825 -12015.3 127.247 172.353 101.869 -13285.3 GPRESSURE: 3601800 516.726 -141.976 -11.6307 -57.5699 142.581 2.10023 -85.6412 203.723 -1278.01 PRESSAVG: 3601800 717.279 -191.498 -11.0601 -191.498 381.479 101.167 -16.8392 73.7142 -1022.36 GPRESSAVG: 3601800 714.373 -176.64 -1.12388 -198.523 382.669 97.8477 -1.27152 68.4755 -1022.69 ENERGY: 3601800 6403.1128 12285.7406 5028.6683 262.8368 -113189.4502 964.6661 2.7321 0.0000 35196.7934 -53044.9000 308.3724 -88241.6935 -52854.6183 308.6746 -12281.9816 -206.2351 455517.4204 25.4647 24.7841 SMD 3601900 -11.8627 -5.19177 -30.1936 0 0 -155.43 PRESSURE: 3601900 -11267.5 356.107 264.682 356.107 -11792 172.986 271.146 148.055 -12658.7 GPRESSURE: 3601900 875.333 119.859 125.486 437.348 311.239 332.318 20.409 116.168 -747.514 PRESSAVG: 3601900 691.466 -61.6491 9.80723 -61.6491 419.427 20.3512 11.7317 -5.84824 -1152.53 GPRESSAVG: 3601900 700.828 -65.1196 -6.37184 -55.1268 417.549 28.3014 -0.284702 -5.51276 -1154.82 ENERGY: 3601900 6364.3923 12312.9667 5104.0063 256.0141 -113361.3229 1152.0836 2.1599 0.0000 35190.1465 -52979.5536 308.3142 -88169.7001 -52796.1465 309.2078 -11906.0533 146.3527 454705.9263 -13.8795 -12.1474 SMD 3602000 -12.1898 -5.36487 -30.3808 0 0 -90.7351 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3602000 -11246 172.348 -91.6672 172.348 -11329.9 59.2929 -97.5141 39.2999 -13133.2 GPRESSURE: 3602000 719.093 164.486 -86.8904 -89.8532 691.383 30.837 36.6394 239.403 -1139.4 PRESSAVG: 3602000 717.017 57.3494 31.7609 57.3494 343.103 -16.8343 33.408 -38.7062 -1044.07 GPRESSAVG: 3602000 715.613 59.998 38.1923 59.1153 354.761 -23.096 34.5449 -39.2862 -1049.73 TIMING: 3602000 CPU: 53776.5, 0.0229168/step Wall: 53776.5, 0.0229168/step, 23.2796 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3602000 6361.4725 12390.6536 5001.7724 232.5057 -113563.3025 1360.1820 1.6314 0.0000 35280.1618 -52934.9231 309.1028 -88215.0849 -52749.7823 310.1839 -11903.0356 90.3601 454629.3361 5.3493 6.8826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3602000 WRITING COORDINATES TO DCD FILE AT STEP 3602000 WRITING COORDINATES TO RESTART FILE AT STEP 3602000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3602000 FINISHED WRITING RESTART VELOCITIES SMD 3602100 -12.1203 -4.98739 -30.4834 0 0 -55.4532 PRESSURE: 3602100 -11480.1 217.833 -270.765 217.833 -11486.6 -212.602 -277.149 -241.475 -12810.7 GPRESSURE: 3602100 593.973 188.678 -164.529 48.6256 493.612 -195.303 -311.956 -223.597 -1019.74 PRESSAVG: 3602100 701.521 52.2282 -8.29508 52.2282 418.037 -24.0888 -15.3211 -51.4879 -1091.43 GPRESSAVG: 3602100 698.059 45.6679 -11.6604 47.3396 410.836 -15.6531 2.33115 -57.6013 -1081.8 ENERGY: 3602100 6344.1912 12232.8292 5025.5205 239.8884 -113229.7659 1188.0924 2.8735 0.0000 35276.6261 -52919.7447 309.0719 -88196.3708 -52733.3045 309.3292 -11925.8212 22.6165 456377.6078 9.3768 9.0303 SMD 3602200 -12.1543 -4.88587 -30.8036 0 -0 55.4342 PRESSURE: 3602200 -12230.7 -416.965 -282.292 -416.965 -12037.4 -287.138 -279.273 -313.162 -13263.1 GPRESSURE: 3602200 289.609 -434.61 -195.412 -299.475 188.18 -183.334 -68.6015 -107.389 -1168.01 PRESSAVG: 3602200 543.95 47.4842 -32.024 47.4842 386.752 -26.2591 -30.0506 -51.964 -1071.26 GPRESSAVG: 3602200 550.6 46.0526 -27.2759 49.3349 384.422 -20.6998 -35.7169 -49.7812 -1073.61 ENERGY: 3602200 6442.2363 12252.7241 5027.2874 254.6051 -113253.4139 1089.9718 2.1538 0.0000 35190.6711 -52993.7642 308.3188 -88184.4352 -52813.4310 308.7750 -12510.3831 -230.0755 457154.0163 -46.8523 -46.1957 SMD 3602300 -12.1874 -4.84053 -30.566 0 0 -27.4597 PRESSURE: 3602300 -11294.1 -261.725 -38.348 -261.725 -11507.3 -198.905 -41.8569 -218.163 -13484.5 GPRESSURE: 3602300 1013.41 -194.822 83.7338 -378.989 915.853 -53.4486 151.301 -88.7084 -1112 PRESSAVG: 3602300 820.471 -36.933 46.7916 -36.933 446.225 7.60857 48.9614 -17.0226 -1196.62 GPRESSAVG: 3602300 810.977 -25.168 45.9333 -34.2953 449.99 -8.21057 47.5703 -5.34673 -1190.15 ENERGY: 3602300 6424.8488 12260.7842 5032.4679 259.8743 -113484.1117 1524.3584 1.7237 0.0000 34923.9257 -53056.1286 305.9817 -87980.0544 -52868.6287 308.3961 -12095.3002 272.4214 456435.7765 23.3605 23.6066 SMD 3602400 -12.0467 -5.03333 -30.8893 0 -0 84.53 PRESSURE: 3602400 -11440.9 384.187 353.726 384.187 -11883.7 -285.572 347.979 -291.719 -13772.5 GPRESSURE: 3602400 860.91 176.539 39.744 213.517 433.988 -58.7275 238.056 -100.173 -1395.97 PRESSAVG: 3602400 718.348 -10.7872 -6.84036 -10.7872 414.226 8.55005 -9.75977 -3.90854 -1160.29 GPRESSAVG: 3602400 720.123 -16.8725 -5.85302 1.55236 414.661 11.0617 -15.1999 -4.64819 -1169.44 ENERGY: 3602400 6421.6845 12222.9997 5084.1211 255.3217 -113384.9942 1380.6606 1.0582 0.0000 34989.5592 -53029.5892 306.5568 -88019.1485 -52846.8547 308.6234 -12365.6776 -33.6926 457698.7427 -9.2394 -11.5529 SMD 3602500 -11.8335 -5.38099 -30.9025 0 -0 88.7535 PRESSURE: 3602500 -11719.9 342.994 332.123 342.994 -11517.7 126.802 331.617 117.295 -13525.4 GPRESSURE: 3602500 628.453 275.04 249.875 281.38 1039.82 0.721485 252.115 129.89 -1038.64 PRESSAVG: 3602500 700.774 62.3516 112.036 62.3516 468.813 110.496 109.442 103.456 -1190.26 GPRESSAVG: 3602500 699.265 65.8998 117.094 43.4526 471.082 114.752 111.672 90.2345 -1191.76 ENERGY: 3602500 6424.0756 12263.2460 5058.7217 244.7169 -113725.9760 1376.2016 0.9567 0.0000 35338.4031 -53019.6544 309.6131 -88358.0575 -52830.4718 308.8863 -12254.3411 209.8761 456062.1173 -6.8914 -7.1375 SMD 3602600 -12.4094 -5.60118 -30.4519 0 0 -68.107 PRESSURE: 3602600 -12042.2 295.697 240.797 295.697 -11733 -21.7716 238.194 -38.365 -13257.8 GPRESSURE: 3602600 118.972 255.984 172.508 259.171 468.008 -21.9828 412.035 17.8408 -1316.68 PRESSAVG: 3602600 609.316 -33.2675 209.463 -33.2675 498.724 67.5011 209.416 54.2067 -1074.51 GPRESSAVG: 3602600 613.279 -25.3443 200.46 -29.3573 493.927 59.7171 214.902 60.9159 -1073.54 ENERGY: 3602600 6454.0024 12330.0897 4993.1022 243.5476 -113376.9243 1208.9793 1.6804 0.0000 35139.1848 -53006.3380 307.8677 -88145.5228 -52824.7664 309.7202 -12344.3131 -243.2325 456299.9165 11.1753 11.2233 SMD 3602700 -12.166 -5.44011 -30.1371 0 0 -177.841 PRESSURE: 3602700 -11093.9 -144.165 242.866 -144.165 -11660.1 369.991 239.001 348.948 -12733.7 GPRESSURE: 3602700 716.764 -154.843 159.633 -123.653 463.128 328.955 177.335 391.285 -1103.71 PRESSAVG: 3602700 576.05 61.6947 129.93 61.6947 512.572 56.2617 125.78 39.9407 -1081.33 GPRESSAVG: 3602700 572.835 52.8456 128.807 57.0774 508.983 59.8859 122.218 29.5253 -1089.96 ENERGY: 3602700 6347.0294 12166.1996 5035.8645 237.9026 -113078.0011 1198.8431 1.6408 0.0000 35196.0031 -52894.5179 308.3655 -88090.5210 -52705.5291 308.9208 -11829.2288 25.3956 455977.3184 2.4316 -2.7144 SMD 3602800 -12.1128 -5.3099 -30.6002 0 0 -17.3152 PRESSURE: 3602800 -11800.9 261.39 -190.996 261.39 -11869.2 403.658 -196.839 394.497 -13581.6 GPRESSURE: 3602800 659.27 150.202 -157.121 251.649 415.971 292.693 -34.2519 262.17 -1702.86 PRESSAVG: 3602800 590.394 75.9143 118.099 75.9143 627.625 6.70441 111.702 -7.61985 -1147.67 GPRESSAVG: 3602800 589.728 67.7069 125.058 85.5233 632.217 -0.716929 102.282 -6.06848 -1133.59 ENERGY: 3602800 6367.2012 12331.7162 5065.0746 264.1586 -113211.9474 1113.5964 0.8807 0.0000 35162.2548 -52907.0650 308.0698 -88069.3198 -52715.9001 308.9151 -12417.2314 -209.2066 457214.6050 23.4509 29.4520 SMD 3602900 -12.0647 -5.23579 -30.2505 0 0 -139.146 PRESSURE: 3602900 -11437.1 99.8047 43.3754 99.8047 -11450.3 -56.6649 41.1988 -69.2602 -13821.7 GPRESSURE: 3602900 697.735 155.094 84.0581 73.1794 445.326 -52.435 269.586 -237.523 -1554.31 PRESSAVG: 3602900 701.597 -4.59808 26.3275 -4.59808 466.192 74.3444 24.0002 63.4097 -1166.33 GPRESSAVG: 3602900 704.335 1.35532 26.114 -10.8862 464.325 74.4871 34.5817 67.7276 -1168.2 ENERGY: 3602900 6415.1293 12195.2123 5077.0239 230.1922 -113088.3376 1171.2957 0.7783 0.0000 35066.8348 -52931.8711 307.2338 -87998.7058 -52745.2151 308.5745 -12236.3725 -137.0841 457342.2398 0.4846 0.1542 SMD 3603000 -11.752 -5.54318 -30.6668 0 -0 5.14783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3603000 -11493.6 -21.3685 -209.697 -21.3685 -11861 -111.788 -225.727 -134.008 -13859.6 GPRESSURE: 3603000 715.311 152.204 -103.943 -118.026 235.755 -94.3378 -89.1079 -59.0408 -1272.11 PRESSAVG: 3603000 716.208 -14.2935 39.2397 -14.2935 423.864 14.5864 29.815 -6.64015 -1172.99 GPRESSAVG: 3603000 718.511 -23.5339 36.2451 -23.8528 424.988 21.5844 31.4059 -3.02986 -1175.41 TIMING: 3603000 CPU: 53799.4, 0.0229337/step Wall: 53799.4, 0.0229337/step, 23.2905 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3603000 6453.0959 12218.5530 5031.0626 252.1523 -113339.2033 1100.8232 1.8776 0.0000 35282.8514 -52998.7873 309.1264 -88281.6387 -52811.0583 308.3192 -12404.7352 -107.0144 455314.1960 -10.9714 -10.6364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3603000 WRITING COORDINATES TO DCD FILE AT STEP 3603000 WRITING COORDINATES TO RESTART FILE AT STEP 3603000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3603000 FINISHED WRITING RESTART VELOCITIES SMD 3603100 -11.7644 -5.42622 -30.2082 0 0 -154.525 PRESSURE: 3603100 -12169.5 86.1626 182.271 86.1626 -11693.1 -218.31 168.68 -238.089 -13916.2 GPRESSURE: 3603100 304.721 206.753 -14.3774 -153.886 209.948 -219.765 126.166 -67.3233 -1628.03 PRESSAVG: 3603100 664.705 -10.1181 2.43451 -10.1181 505.8 154.012 -12.3028 131.055 -1107.69 GPRESSAVG: 3603100 659.164 -8.81362 5.5786 -6.71076 504.748 149.54 -19.8505 130.213 -1094.02 ENERGY: 3603100 6358.2526 12297.4265 5047.5380 247.8630 -112948.0097 805.5414 1.5794 0.0000 35210.1059 -52979.7030 308.4890 -88189.8089 -52795.0775 309.2259 -12592.9384 -371.1213 456381.4675 20.9391 23.2963 SMD 3603200 -12.129 -5.34129 -30.2968 0 0 -124.083 PRESSURE: 3603200 -11543.9 289.869 -49.5526 289.869 -11744.4 -46.6714 -55.4417 -59.4713 -13997.9 GPRESSURE: 3603200 653.721 -9.33527 -261.075 185.454 384.216 -27.3393 -6.77407 -205.675 -1587.77 PRESSAVG: 3603200 645.93 67.0256 -41.512 67.0256 515.699 -3.6847 -51.8963 -19.7722 -1083.24 GPRESSAVG: 3603200 650.292 68.5658 -42.8052 67.812 511.862 -2.16238 -60.8795 -14.293 -1097.28 ENERGY: 3603200 6342.4994 12298.1996 5062.4101 239.4914 -113421.9718 1104.7440 0.5780 0.0000 35479.1442 -52894.9051 310.8462 -88374.0493 -52703.7057 309.0513 -12428.7401 -183.2765 456500.7234 26.1311 21.6256 LDB: ============= START OF LOAD BALANCING ============== 53811.6 LDB: ============== END OF LOAD BALANCING =============== 53811.6 SMD 3603300 -11.6842 -5.51483 -30.4656 0 0 -65.798 PRESSURE: 3603300 -11728 368.773 -207.424 368.773 -11548.3 204.336 -220.892 186.328 -13275.3 GPRESSURE: 3603300 829.186 40.2486 -248.477 53.3502 639.455 26.0921 -162.011 36.3073 -1059.39 PRESSAVG: 3603300 615.743 142.072 -50.7635 142.072 430.988 34.0899 -59.3217 19.4718 -1156.41 GPRESSAVG: 3603300 609.561 150.717 -54.8405 144.792 431.826 38.6192 -39.755 13.7289 -1154.93 ENERGY: 3603300 6306.5417 12261.2609 5034.3951 274.3374 -113226.4512 1194.6147 1.5978 0.0000 35221.2181 -52932.4854 308.5864 -88153.7036 -52746.7776 309.0118 -12183.8526 136.4159 455867.2530 -36.5612 -37.8473 LDB: ============= START OF LOAD BALANCING ============== 53813.9 LDB: TIME 53813.9 LOAD: AVG 1.50816 MAX 1.54677 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22648 LDB: TIME 53813.9 LOAD: AVG 1.50816 MAX 1.54677 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22648 LDB: ============== END OF LOAD BALANCING =============== 53813.9 SMD 3603400 -11.6653 -5.29294 -30.673 0 -0 5.91881 PRESSURE: 3603400 -12059.3 343.611 -161.247 343.611 -11958.2 -22.2925 -171.282 -46.1454 -13478.4 GPRESSURE: 3603400 299.023 101.781 -43.5062 7.83417 201.159 -35.3462 -31.9128 -55.5062 -1285.95 PRESSAVG: 3603400 709.946 19.0333 55.4655 19.0333 454.394 28.2752 43.4547 5.27907 -1154.24 GPRESSAVG: 3603400 715.276 9.18754 63.9275 24.3548 454.031 27.2417 36.7658 18.9553 -1149.57 ENERGY: 3603400 6504.6239 12149.8614 5007.9739 251.9935 -112918.3366 902.6882 1.6567 0.0000 35107.5789 -52991.9601 307.5908 -88099.5390 -52812.2803 308.1638 -12498.6505 -261.9232 456257.4138 3.3677 6.5775 SMD 3603500 -12.2644 -5.35386 -30.4579 0 0 -69.167 PRESSURE: 3603500 -11640 308.235 -348.224 308.235 -11762.4 305.169 -356.988 282.618 -13173.4 GPRESSURE: 3603500 787.73 126.402 -75.4024 -41.8908 407.146 257.46 -132.574 130.443 -1006.55 PRESSAVG: 3603500 632.481 118.165 -49.1188 118.165 483.48 6.06646 -57.1598 -14.1117 -1182.62 GPRESSAVG: 3603500 625.851 121.335 -43.9773 115.084 485.086 8.65694 -60.9168 -25.896 -1181.35 ENERGY: 3603500 6439.3422 12240.4674 5035.5435 242.9053 -112975.7305 904.4371 1.4037 0.0000 35059.1111 -53052.5202 307.1661 -88111.6313 -52869.1985 308.2756 -12191.9114 62.7748 455894.8196 -22.2186 -23.4706 SMD 3603600 -12.4449 -5.26104 -30.1766 0 0 -167.222 PRESSURE: 3603600 -12022.5 198.079 211.004 198.079 -12094.3 -98.5496 199.156 -122.323 -13672.2 GPRESSURE: 3603600 500.678 16.7767 174.093 96.749 157.222 -5.07466 184.533 75.5738 -1533.12 PRESSAVG: 3603600 754.776 45.1528 -11.5293 45.1528 516.375 89.307 -23.2178 64.5474 -1256.6 GPRESSAVG: 3603600 756.103 50.8951 -23.7872 42.4763 518.467 98.7358 -9.49087 55.442 -1263.67 ENERGY: 3603600 6513.8896 12203.8930 4982.5119 236.7486 -113140.8288 1045.7002 2.8626 0.0000 35059.8762 -53095.3467 307.1728 -88155.2229 -52911.3357 308.4411 -12596.3408 -291.7399 455622.8485 4.8493 3.6322 SMD 3603700 -12.0437 -5.06295 -30.2862 0 0 -129.52 PRESSURE: 3603700 -11254.1 -423.534 -322.98 -423.534 -11607.2 -135.812 -324.871 -153.426 -13543.4 GPRESSURE: 3603700 877.845 -211.906 -291.56 -326.157 415.641 38.3438 -164.826 -20.316 -1092.39 PRESSAVG: 3603700 628.975 94.2597 -25.692 94.2597 507.138 44.5729 -31.2109 23.8602 -1205.36 GPRESSAVG: 3603700 631.616 92.8389 -20.5767 96.521 505.301 35.5108 -37.4685 35.6204 -1200.76 ENERGY: 3603700 6364.0974 12179.7857 4996.2051 253.9703 -113078.8981 1026.3228 2.2783 0.0000 35130.2780 -53125.9604 307.7896 -88256.2384 -52936.7017 307.9397 -12134.8830 67.0333 455550.3963 -23.0817 -21.2819 SMD 3603800 -11.8206 -5.17731 -30.3564 0 0 -105.484 PRESSURE: 3603800 -11834.3 29.1827 4.94666 29.1827 -11502.2 -143.951 12.5756 -153.723 -13574.3 GPRESSURE: 3603800 592.007 -134.88 209.655 -3.97456 433.702 112.224 88.4482 97.2482 -1126.69 PRESSAVG: 3603800 679.26 78.0448 -18.8248 78.0448 429.762 -41.7262 -15.3809 -56.0319 -1090.27 GPRESSAVG: 3603800 687.194 69.8253 -21.5834 79.1294 424.167 -33.2569 -21.2276 -62.128 -1090.33 ENERGY: 3603800 6490.0332 12246.8414 5020.6599 229.5046 -113608.7395 1266.7595 0.5866 0.0000 35263.8905 -53090.4637 308.9603 -88354.3543 -52905.9364 308.2991 -12303.5849 -33.6595 455061.4962 6.2500 7.0100 SMD 3603900 -11.7548 -5.15557 -30.4784 0 0 -63.45 PRESSURE: 3603900 -11561.5 498.033 -324.574 498.033 -12183.3 -217.461 -321.157 -235.253 -13419.8 GPRESSURE: 3603900 629.586 233.577 -218.827 304.873 278.08 -130.83 -224.924 -94.1358 -1193.32 PRESSAVG: 3603900 789.383 -30.2048 -23.6724 -30.2048 387.28 21.9209 -16.06 6.68253 -1181.66 GPRESSAVG: 3603900 785.142 -26.987 -17.7449 -29.6063 395.452 9.46627 -15.8689 5.0441 -1177.82 ENERGY: 3603900 6474.0397 12134.3722 5035.9481 265.5036 -113434.1621 1228.8253 1.2456 0.0000 35236.3842 -53057.8433 308.7193 -88294.2274 -52873.0883 308.6724 -12388.2003 -95.2169 455419.3847 -1.6651 0.9232 SMD 3604000 -11.9355 -5.2401 -30.5725 0 0 -31.1057 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3604000 -11489.6 -382.705 122.608 -382.705 -11460 -202.352 125.029 -222.24 -12608.8 GPRESSURE: 3604000 543.461 -99.7632 52.9786 -329.484 689.565 -84.3775 84.5034 -49.2174 -749.303 PRESSAVG: 3604000 642.486 77.6798 89.0705 77.6798 462.933 -33.7881 93.1113 -52.935 -1094.41 GPRESSAVG: 3604000 637.871 88.1526 81.0589 71.1828 467.72 -39.4084 101.847 -50.143 -1100.33 TIMING: 3604000 CPU: 53822.4, 0.0229802/step Wall: 53822.4, 0.0229802/step, 23.3312 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3604000 6194.4393 12294.4120 5002.4722 241.7215 -113158.0518 1128.3589 1.1269 0.0000 35176.6660 -53118.8550 308.1961 -88295.5210 -52933.0619 308.3897 -11852.7993 161.2410 456291.2807 3.6698 1.7541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3604000 WRITING COORDINATES TO DCD FILE AT STEP 3604000 WRITING COORDINATES TO RESTART FILE AT STEP 3604000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3604000 FINISHED WRITING RESTART VELOCITIES SMD 3604100 -12.3695 -5.24865 -30.5185 0 0 -50.1871 PRESSURE: 3604100 -12179.1 -68.1118 301.509 -68.1118 -11510.2 208.365 302.577 192.671 -13843.9 GPRESSURE: 3604100 346.995 119.134 124.373 8.50892 311.317 289.101 70.5284 123.773 -1489.67 PRESSAVG: 3604100 635.836 130.747 73.4783 130.747 502.069 27.9299 76.065 4.66495 -1016.92 GPRESSAVG: 3604100 643.71 127.699 65.7515 137.406 499.447 34.0992 67.0523 9.11516 -1015.97 ENERGY: 3604100 6395.4144 12139.8351 5026.4868 247.6651 -113172.4502 1161.4594 1.4597 0.0000 35209.1847 -52990.9450 308.4810 -88200.1296 -52804.6531 308.1392 -12511.0793 -277.1202 456217.0884 40.3291 42.3962 SMD 3604200 -12.1468 -5.60862 -30.3896 0 0 -95.315 PRESSURE: 3604200 -11815.2 664.224 -129.202 664.224 -11306.4 169.357 -124.781 157.886 -13309.7 GPRESSURE: 3604200 871.912 303.829 -171.53 515.968 757.326 156.854 -64.1543 60.5958 -864.403 PRESSAVG: 3604200 760.661 82.0699 42.6682 82.0699 451.29 35.7281 45.9872 23.0287 -1239.37 GPRESSAVG: 3604200 766.446 74.4149 46.3047 82.1077 439.81 33.6852 45.5582 12.2469 -1236.98 ENERGY: 3604200 6272.9513 12307.0465 5037.5849 249.9094 -113531.0233 1318.4248 0.9496 0.0000 35435.9896 -52908.1672 310.4681 -88344.1567 -52723.4577 309.6458 -12143.7639 254.9453 455233.4689 -9.1388 -10.2425 SMD 3604300 -12.1113 -5.35353 -30.4654 0 0 -69.3502 PRESSURE: 3604300 -11745.2 -9.99786 37.2313 -9.99786 -11202.3 211.666 32.5567 201.071 -13246.8 GPRESSURE: 3604300 847.551 -19.9383 -84.1955 -57.3446 704.924 23.9283 1.05978 130.766 -1008.2 PRESSAVG: 3604300 580.556 145.195 -3.54399 145.195 569.066 -11.1427 -4.45543 -22.0081 -1135.56 GPRESSAVG: 3604300 575.504 142.944 7.13121 134.205 562.12 -11.8935 1.55625 -22.2812 -1138.13 ENERGY: 3604300 6336.6040 12209.9134 5082.4153 221.6782 -113223.4042 1120.7641 0.7137 0.0000 35309.3466 -52941.9690 309.3585 -88251.3156 -52755.7897 309.3077 -12064.7714 181.4261 455246.8157 4.6885 -0.1679 SMD 3604400 -11.5709 -5.56717 -30.7733 0 -0 37.2816 PRESSURE: 3604400 -11687.6 171.694 440.205 171.694 -11285.9 -12.3007 433.218 -28.1368 -13623.4 GPRESSURE: 3604400 599.895 -52.6706 411.47 127.393 623.687 4.45534 129.792 89.6068 -1476.81 PRESSAVG: 3604400 571.181 171.186 70.7 171.186 504.354 56.9189 62.8529 43.5941 -1078.92 GPRESSAVG: 3604400 563.552 172.679 61.9351 181.644 512.331 62.6134 64.3504 48.1162 -1080.24 ENERGY: 3604400 6386.7095 12324.4493 5039.2062 249.8032 -113166.7746 1251.4778 1.1957 0.0000 34994.0519 -52919.8810 306.5961 -87913.9329 -52733.1841 308.6505 -12198.9857 -84.4105 454980.1212 -1.1292 -1.4535 SMD 3604500 -11.5705 -5.56278 -30.6234 0 0 -15.1434 PRESSURE: 3604500 -11827.3 591.485 195.47 591.485 -11461.6 358.331 182.205 350.498 -13174.8 GPRESSURE: 3604500 380.27 165.302 160.703 409.818 414.722 224.532 146.136 471.971 -1176.01 PRESSAVG: 3604500 597.671 138.902 67.3727 138.902 416.144 73.7568 59.5798 62.2258 -1024.33 GPRESSAVG: 3604500 598.446 138.344 60.4479 123.5 426.033 76.1383 64.22 63.8571 -1022.39 ENERGY: 3604500 6366.3247 12311.3501 5026.3714 246.5842 -113128.2682 1118.9028 2.7411 0.0000 35085.9497 -52970.0442 307.4013 -88055.9939 -52785.2918 308.8374 -12154.5597 -127.0061 455210.4592 -3.5066 0.6973 SMD 3604600 -11.6113 -5.4485 -30.6106 0 0 -19.9345 PRESSURE: 3604600 -11723 232.598 404.596 232.598 -11451.3 262.48 387.89 255.515 -13227.7 GPRESSURE: 3604600 600.858 -102.865 249.468 -28.1943 567.312 217.846 237.519 300.044 -1065.43 PRESSAVG: 3604600 607.221 134.918 75.3501 134.918 555.112 70.7751 61.4338 62.7612 -1109.87 GPRESSAVG: 3604600 605.332 149.363 89.0896 142.946 558.257 68.5641 54.0895 62.5406 -1104.34 ENERGY: 3604600 6463.7204 12236.7909 5014.9222 240.1846 -112926.0080 972.5446 1.6810 0.0000 35087.6139 -52908.5506 307.4159 -87996.1644 -52720.7975 308.8016 -12134.0044 34.2471 455178.6880 17.4882 19.7504 SMD 3604700 -11.4312 -5.76196 -30.3413 0 0 -113.847 PRESSURE: 3604700 -12293.1 99.1128 410.201 99.1128 -11794.9 -91.8328 391.448 -94.3241 -13448.7 GPRESSURE: 3604700 237.142 -87.8536 263.439 74.429 512.718 -116.615 127.129 -50.0953 -1272.44 PRESSAVG: 3604700 680.513 77.4227 -10.5338 77.4227 425.021 136.611 -28.4396 131.607 -1126.91 GPRESSAVG: 3604700 688.03 79.3315 -12.8377 67.7825 423.897 139.161 -36.0874 122.925 -1126.48 ENERGY: 3604700 6334.7591 12186.7920 5078.7318 246.8754 -112963.5225 931.1724 1.6511 0.0000 35249.5153 -52934.0254 308.8343 -88183.5407 -52745.2565 309.0416 -12512.2551 -174.1940 454644.9691 -7.1256 -4.8500 SMD 3604800 -11.7496 -5.65629 -30.6936 0 -0 8.19046 PRESSURE: 3604800 -11739.2 -40.2255 228.962 -40.2255 -11997.5 176.087 216.295 178.179 -13187.9 GPRESSURE: 3604800 589.323 -61.9245 162.038 -58.893 391.602 379.924 32.748 87.4552 -934.393 PRESSAVG: 3604800 638.504 66.425 51.1466 66.425 362.069 17.7598 34.6093 18.7666 -1061.3 GPRESSAVG: 3604800 635.528 58.922 46.1819 86.2267 354.281 20.8442 46.5666 22.4816 -1063.79 ENERGY: 3604800 6326.8269 12502.0219 5024.0416 221.2848 -113306.8371 1223.7966 1.3185 0.0000 35126.5455 -52881.0012 307.7569 -88007.5466 -52695.6111 308.9519 -12308.2230 15.5109 455051.2509 -20.2408 -24.6594 SMD 3604900 -11.6357 -5.23024 -30.1453 0 0 -182.622 PRESSURE: 3604900 -12090.2 32.6784 -142.896 32.6784 -12188.8 193.84 -154.807 187.412 -13279.5 GPRESSURE: 3604900 264.114 36.9569 -270.726 -52.2842 211.106 252.677 -168.388 102.346 -1038.81 PRESSAVG: 3604900 706.022 79.0515 31.1781 79.0515 411.93 155.286 19.0696 154.45 -935.555 GPRESSAVG: 3604900 702.828 70.946 39.3673 77.9748 422.352 144.38 15.4375 163.044 -940.898 ENERGY: 3604900 6387.7899 12136.4290 5071.2808 233.7682 -113290.2363 1142.2087 1.3418 0.0000 35309.9556 -53007.4623 309.3639 -88317.4179 -52821.2753 310.0193 -12519.4878 -187.8632 455100.9159 60.7990 61.4273 SMD 3605000 -11.8015 -5.30416 -30.5728 0 0 -34.4736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3605000 -11741 -130.645 239.235 -130.645 -11622.7 24.1466 230.656 17.7463 -12830 GPRESSURE: 3605000 437.595 -83.0448 167.761 -92.2654 474.695 33.4118 61.7031 85.476 -1027.15 PRESSAVG: 3605000 538.593 57.8801 68.5135 57.8801 421.644 32.146 59.8298 26.6934 -993.826 GPRESSAVG: 3605000 542.069 65.8849 65.1053 49.3153 410.757 45.7458 52.6707 19.734 -993.16 TIMING: 3605000 CPU: 53845.3, 0.0229246/step Wall: 53845.3, 0.0229246/step, 23.2685 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3605000 6324.9278 12328.2708 4994.1064 233.3685 -113075.2746 1005.4344 0.6921 0.0000 35119.6437 -53068.8308 307.6965 -88188.4745 -52892.5741 309.0682 -12064.5394 -38.2853 455981.0013 -11.1963 -13.4446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3605000 WRITING COORDINATES TO DCD FILE AT STEP 3605000 WRITING COORDINATES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART VELOCITIES SMD 3605100 -11.5235 -5.28829 -30.1758 0 0 -172.738 PRESSURE: 3605100 -10887.9 9.37978 100.599 9.37978 -11933.5 223.227 98.3376 217.224 -12959.7 GPRESSURE: 3605100 1225.25 85.3556 19.1743 121.771 675.758 114.997 34.4987 -33.7597 -995.856 PRESSAVG: 3605100 755.155 0.248031 -20.5827 0.248031 298.781 125.69 -26.9725 117.994 -1080.29 GPRESSAVG: 3605100 757.316 5.27739 -15.1134 16.7505 303.241 124.436 -26.3451 125.514 -1082.56 ENERGY: 3605100 6285.6919 12174.1232 5012.8649 246.6652 -113534.5567 1399.6722 0.7661 0.0000 35296.7718 -53118.0015 309.2484 -88414.7733 -52932.4537 308.9385 -11927.0212 301.7177 455800.8000 -8.7836 -7.3335 SMD 3605200 -11.449 -5.29681 -30.7396 0 -0 22.806 PRESSURE: 3605200 -11739.4 -95.2038 -21.9409 -95.2038 -12465.3 50.8066 -23.806 39.5144 -13536.6 GPRESSURE: 3605200 403.907 -235.815 72.9623 -183.236 -51.2284 295.817 112.451 3.08699 -1438.29 PRESSAVG: 3605200 710.08 -1.07848 98.9783 -1.07848 361.074 124.68 98.3379 115.714 -1108.15 GPRESSAVG: 3605200 699.844 0.281375 90.1299 -15.7089 362.453 119.437 98.5531 116.646 -1108.63 ENERGY: 3605200 6404.5357 12166.5777 4975.3297 241.8809 -113042.6381 1153.6885 0.8777 0.0000 34960.2540 -53139.4939 306.3000 -88099.7479 -52956.2654 308.7351 -12580.4502 -361.8690 456907.2051 -12.3324 -15.4450 SMD 3605300 -11.4268 -5.68981 -30.696 0 -0 7.28134 PRESSURE: 3605300 -11240.8 64.5816 55.8271 64.5816 -11816.3 -83.8099 53.3632 -94.1584 -13511.4 GPRESSURE: 3605300 1009.31 55.0573 190.378 -125.666 267.132 -44.2812 184.48 159.091 -1278.22 PRESSAVG: 3605300 654.554 -66.925 71.8655 -66.925 407.161 0.254784 71.0603 -14.0258 -1137.06 GPRESSAVG: 3605300 661.279 -69.9495 72.1659 -65.591 404.183 0.738541 69.2323 -23.1994 -1133.83 ENERGY: 3605300 6464.2970 12133.5442 5017.2054 218.8917 -113374.9444 1425.2417 0.8066 0.0000 35039.0986 -53075.8592 306.9908 -88114.9578 -52895.4086 307.9740 -12189.5142 -0.5928 457027.2716 -25.1158 -22.7910 SMD 3605400 -11.3902 -5.2442 -30.7067 0 -0 10.6646 PRESSURE: 3605400 -12039.8 -402.912 365.287 -402.912 -11620.1 27.9661 365.6 25.8594 -13388.2 GPRESSURE: 3605400 572.517 -202.68 157.322 7.30047 439.841 84.5229 343.449 -41.3731 -1059.49 PRESSAVG: 3605400 756.803 -4.40984 137.236 -4.40984 384.322 -52.1309 137.734 -58.012 -1102 GPRESSAVG: 3605400 752.043 -5.00874 139.457 3.13212 387.936 -57.2707 133.53 -49.6087 -1101.23 ENERGY: 3605400 6455.6628 12153.1691 5035.6325 235.4723 -113555.8449 1436.1376 0.6207 0.0000 35175.8271 -53063.3227 308.1887 -88239.1498 -52888.0998 308.4566 -12349.3496 -15.7117 456418.9374 13.0428 12.9151 SMD 3605500 -11.3877 -5.42008 -30.7032 0 -0 9.0881 PRESSURE: 3605500 -11266.5 -164.711 297.111 -164.711 -11376.6 -179.166 297.609 -184.846 -13531.1 GPRESSURE: 3605500 1062.46 -2.05842 95.9337 12.9411 670.776 31.2959 130.897 -119.547 -1061.39 PRESSAVG: 3605500 809.742 -48.2375 83.6839 -48.2375 368.358 -77.4413 83.9142 -79.0071 -1216.09 GPRESSAVG: 3605500 812.775 -51.7206 86.9921 -47.3148 361.674 -70.8409 81.3972 -93.7752 -1217.09 ENERGY: 3605500 6307.8822 12247.2216 5083.6780 231.6070 -113608.0231 1445.5544 0.2660 0.0000 35130.3663 -53161.4475 307.7904 -88291.8138 -52974.2493 308.6219 -12058.0964 223.9477 456681.5851 -12.6650 -14.2152 SMD 3605600 -11.2083 -5.48112 -30.7971 0 -0 41.3679 PRESSURE: 3605600 -10897.1 -116.253 274.72 -116.253 -11877.2 -521.831 272.238 -521.908 -13286.7 GPRESSURE: 3605600 1131.93 -62.3815 115.665 -9.97671 267.782 -336.679 119.655 -205.93 -956.963 PRESSAVG: 3605600 850.224 -7.37694 138.599 -7.37694 320.926 -174.766 135.03 -180.118 -1118.32 GPRESSAVG: 3605600 848.449 -6.6119 141.216 -12.6354 317.474 -176.805 145.065 -170.709 -1117.98 ENERGY: 3605600 6260.5025 12129.4894 5051.4303 241.3208 -113520.1302 1420.7607 0.2823 0.0000 35129.6023 -53286.7420 307.7837 -88416.3443 -53102.3069 308.1333 -12020.3242 147.5844 456354.7888 17.6111 15.9809 SMD 3605700 -11.1371 -5.41435 -30.6597 0 0 -6.71321 PRESSURE: 3605700 -10868.4 13.7594 -23.4668 13.7594 -11559.3 -137.929 -25.0982 -146.496 -12926.9 GPRESSURE: 3605700 981.191 -60.4747 -53.2091 -42.0005 369.662 38.4124 58.6785 -22.1699 -972.363 PRESSAVG: 3605700 794.283 73.7437 90.4492 73.7437 392.003 -128.664 89.6888 -130.638 -1220.31 GPRESSAVG: 3605700 786.131 77.4828 91.0385 63.7996 395.505 -126.682 85.4056 -118.118 -1220.01 ENERGY: 3605700 6418.9403 12151.8382 5045.4329 261.2037 -113375.9980 1287.3163 0.8630 0.0000 34970.6285 -53239.7751 306.3909 -88210.4036 -53055.5834 307.6768 -11784.8733 126.1630 456719.3569 -11.3417 -12.7914 SMD 3605800 -11.7833 -5.29395 -30.4143 0 0 -92.2935 PRESSURE: 3605800 -11515.5 296.98 -119.473 296.98 -12293.2 48.5679 -128.943 28.4578 -12998.3 GPRESSURE: 3605800 626.564 177.328 -88.2868 71.1372 -239.614 60.2156 -74.7331 -46.6039 -1096.84 PRESSAVG: 3605800 773.567 65.7272 -5.22561 65.7272 371.624 -209.218 -11.4906 -223.152 -1085.82 GPRESSAVG: 3605800 777.698 59.7723 -5.14258 82.18 378.832 -214.827 -13.6994 -238.842 -1084.43 ENERGY: 3605800 6396.8101 12235.9584 5041.7089 260.8576 -113345.5447 1166.7785 1.7995 0.0000 35026.1197 -53215.5119 306.8771 -88241.6316 -53034.1053 307.3609 -12268.9799 -236.6293 456417.5575 19.7902 24.0345 SMD 3605900 -11.964 -4.79282 -30.1897 0 0 -170.686 PRESSURE: 3605900 -11551.6 219.223 23.6181 219.223 -12059.2 -206.612 19.4956 -229.03 -12744.4 GPRESSURE: 3605900 664.167 82.1966 160.562 -54.7455 414.404 -91.4062 85.4941 -275.965 -947.415 PRESSAVG: 3605900 840.607 92.8576 -21.6993 92.8576 243.592 -180.193 -25.5088 -202.926 -1101.7 GPRESSAVG: 3605900 847.973 101.809 -25.686 77.699 247.249 -179.142 -16.6449 -199.845 -1107.27 ENERGY: 3605900 6385.5339 12320.2478 5042.3380 261.9694 -113766.3436 1539.1780 1.3359 0.0000 35048.3462 -53167.3944 307.0718 -88215.7406 -52982.2613 307.8121 -12118.3972 43.7185 456333.6627 -5.8351 -4.0148 SMD 3606000 -11.7686 -4.89955 -30.4912 0 0 -66.2766 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3606000 -11139.6 -248.32 -450.406 -248.32 -12146.1 37.506 -465.561 13.0694 -13043.4 GPRESSURE: 3606000 1102.44 -216.873 61.4971 -49.6412 339.729 265.807 -118.91 -6.39256 -885.238 PRESSAVG: 3606000 776.34 28.7091 -11.9686 28.7091 320.328 -127.702 -22.0548 -150.504 -1081.77 GPRESSAVG: 3606000 776.957 19.4997 -9.32447 43.9524 312.236 -128.158 -19.4306 -154.091 -1075.25 TIMING: 3606000 CPU: 53868.2, 0.0229025/step Wall: 53868.2, 0.0229025/step, 23.2397 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3606000 6300.9328 12293.0751 5077.3552 228.4677 -113405.1349 1336.3008 2.0862 0.0000 35062.8147 -53104.1025 307.1986 -88166.9171 -52918.5553 308.2340 -12109.7166 185.6440 457274.2394 4.9667 4.6483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3606000 WRITING COORDINATES TO DCD FILE AT STEP 3606000 WRITING COORDINATES TO RESTART FILE AT STEP 3606000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3606000 FINISHED WRITING RESTART VELOCITIES SMD 3606100 -11.3633 -5.04057 -30.3636 0 0 -110.963 PRESSURE: 3606100 -11285.3 35.3208 -329.88 35.3208 -11829.8 17.872 -348.73 -2.09134 -13521.7 GPRESSURE: 3606100 782.944 183.627 -12.3365 229.798 477.169 82.6749 4.65532 -172.901 -1131 PRESSAVG: 3606100 837.507 10.6713 -43.8131 10.6713 312.352 -16.8545 -60.7197 -37.7702 -1125.58 GPRESSAVG: 3606100 830.835 11.57 -47.0817 -3.33224 320.309 -14.7991 -71.7508 -46.4167 -1127.26 ENERGY: 3606100 6389.2309 12204.2139 5015.2492 246.7861 -113813.1503 1655.1410 2.1551 0.0000 35215.0408 -53085.3333 308.5323 -88300.3741 -52901.1155 308.3562 -12212.2391 43.0372 457212.6904 8.0925 7.9607 SMD 3606200 -11.2344 -5.32399 -30.4482 0 0 -81.9228 PRESSURE: 3606200 -11194.8 28.3412 177.611 28.3412 -11821.2 -286.251 168.355 -311.094 -13745.9 GPRESSURE: 3606200 1010.45 111.601 209.728 149.288 415.763 -271.784 166.012 -297.459 -1183.64 PRESSAVG: 3606200 789.88 -6.49902 17.9702 -6.49902 384.024 -124.173 3.44862 -149.598 -1053.6 GPRESSAVG: 3606200 789.528 -6.42759 17.6294 2.11009 370.83 -118.396 9.73223 -134.135 -1051.3 ENERGY: 3606200 6331.6521 12337.0381 5024.4511 236.5958 -113407.5716 1317.3055 2.0294 0.0000 34974.2658 -53184.2339 306.4228 -88158.4997 -53004.2744 308.6202 -12253.9774 80.8553 457151.6197 40.1007 36.3518 SMD 3606300 -11.6342 -5.16125 -30.5113 0 0 -60.3289 PRESSURE: 3606300 -11121.5 1.50277 128.185 1.50277 -11900.7 -291.768 118.231 -309.381 -13570.8 GPRESSURE: 3606300 894.067 86.4845 89.566 -117.239 254.659 -433.893 66.8815 -338.963 -1380.72 PRESSAVG: 3606300 846.524 34.4724 121.408 34.4724 270.849 -106.47 112.398 -124.495 -1142.12 GPRESSAVG: 3606300 853.177 38.6087 115.437 36.2705 278.514 -113.832 112.206 -121.089 -1152.67 ENERGY: 3606300 6425.7916 12204.9575 5019.2540 233.3605 -113567.6009 1284.7133 1.8774 0.0000 35202.0170 -53195.6295 308.4182 -88397.6466 -53009.1892 308.6448 -12197.6365 -77.3320 456950.0105 -8.2477 -6.9944 SMD 3606400 -11.9677 -4.90117 -30.2586 0 0 -148.464 PRESSURE: 3606400 -11314.1 -64.5029 -37.7306 -64.5029 -11916.6 165.204 -41.0739 150.9 -12544.4 GPRESSURE: 3606400 762.655 -79.0565 182.708 28.2885 621.247 61.1717 15.7085 65.4572 -707.154 PRESSAVG: 3606400 783.219 19.8908 -37.9523 19.8908 331.568 -67.0877 -43.7415 -82.8184 -1199.99 GPRESSAVG: 3606400 780.301 9.78333 -33.8026 12.006 333.242 -73.7154 -44.2338 -90.2429 -1190.68 ENERGY: 3606400 6344.7371 12213.5711 5029.2494 254.7583 -113877.2758 1500.0566 1.2801 0.0000 35397.6790 -53135.9443 310.1324 -88533.6232 -52951.2606 308.8246 -11925.0565 225.5824 456321.1278 -28.4003 -25.7125 SMD 3606500 -11.6928 -5.08541 -30.3182 0 0 -128.122 PRESSURE: 3606500 -11621.6 -287.879 155.338 -287.879 -12099.1 93.3131 148.47 80.8996 -12834.2 GPRESSURE: 3606500 511.198 -153.683 39.3654 -53.9181 355.595 -28.5474 -14.3075 -33.85 -929.602 PRESSAVG: 3606500 745.877 52.761 66.6078 52.761 356.296 -65.8075 62.0323 -81.3424 -1015.76 GPRESSAVG: 3606500 752.789 59.3733 64.0769 54.2901 362.644 -59.8683 61.0447 -79.481 -1020.16 ENERGY: 3606500 6419.2855 12284.5015 5095.8687 243.0496 -113567.8560 1379.8473 0.5395 0.0000 34994.5152 -53150.2488 306.6002 -88144.7640 -52968.7323 309.4699 -12184.9722 -20.9361 457695.8965 28.8040 31.7580 SMD 3606600 -11.5197 -5.31421 -30.5332 0 0 -53.777 PRESSURE: 3606600 -11576.8 380.084 -153.343 380.084 -12079.1 -309.085 -156.399 -319.351 -13680.7 GPRESSURE: 3606600 660.518 176.346 -82.8226 314.611 419.943 -246.344 -158.76 -488.201 -1466.1 PRESSAVG: 3606600 746.497 -71.28 32.5005 -71.28 433.965 -36.8943 25.2734 -48.5834 -1130.36 GPRESSAVG: 3606600 749.615 -71.7565 31.0087 -72.47 426.752 -37.711 19.2757 -35.793 -1129.18 ENERGY: 3606600 6357.5727 12193.8357 5097.5780 252.3031 -113455.5272 1329.7027 0.4454 0.0000 35112.3840 -53111.7056 307.6329 -88224.0897 -52926.0593 308.8016 -12445.5168 -128.5473 457016.2563 16.7019 15.7291 SMD 3606700 -11.5594 -5.32551 -30.6021 0 0 -30.1933 PRESSURE: 3606700 -11410.1 -77.0414 200.453 -77.0414 -11679 -132.052 203.455 -139.805 -13130.9 GPRESSURE: 3606700 905.483 70.1254 169.376 79.7848 721.771 -94.4865 73.5362 -28.0078 -1031.09 PRESSAVG: 3606700 665.781 62.191 -2.13653 62.191 425.156 -122.882 -2.14704 -131.308 -1159.54 GPRESSAVG: 3606700 656.156 62.943 -6.82256 72.5172 418.042 -119.847 4.49729 -143.863 -1152.31 ENERGY: 3606700 6461.7283 12321.5707 5095.5729 250.8518 -113251.1672 1210.9421 0.4046 0.0000 34829.7768 -53080.3200 305.1568 -87910.0968 -52904.7551 307.6954 -12073.3572 198.7220 457233.3313 -22.8662 -26.0385 SMD 3606800 -11.6643 -5.10996 -30.6913 0 -0 0.438976 PRESSURE: 3606800 -11611.8 -158.214 320.169 -158.214 -11664.1 -175.684 321.639 -192.951 -13054.9 GPRESSURE: 3606800 873.866 -140.791 210.373 -56.919 698.249 7.26312 305.18 -147.337 -746.095 PRESSAVG: 3606800 670.336 -14.3811 208.883 -14.3811 355.77 -79.3191 212.519 -90.9026 -1067.22 GPRESSAVG: 3606800 671.351 -18.4764 221.079 -7.18916 358.629 -90.9658 200.292 -93.6903 -1068.22 ENERGY: 3606800 6327.1321 12350.2838 5040.7388 246.4758 -113895.2416 1542.7758 0.7374 0.0000 35273.0817 -53114.0162 309.0408 -88387.0979 -52928.8566 308.4329 -12110.2283 275.3402 456304.7887 -13.7059 -12.7459 SMD 3606900 -11.6745 -5.12356 -30.5161 0 0 -60.7575 PRESSURE: 3606900 -11074.4 -42.2495 -53.2766 -42.2495 -12102.2 14.1585 -52.726 -10.6238 -13384.6 GPRESSURE: 3606900 1005.04 -124.225 -19.462 12.2667 203.829 92.9208 27.0969 -1.97827 -1394.94 PRESSAVG: 3606900 777.334 -41.6775 35.7083 -41.6775 370.829 -127.954 34.477 -149.737 -1097.29 GPRESSAVG: 3606900 778.222 -35.6609 34.1399 -63.2475 369.134 -115.145 44.0424 -150.712 -1104.1 ENERGY: 3606900 6415.1025 12307.5389 5024.1485 259.2263 -113238.6923 1061.9066 1.3333 0.0000 35089.1273 -53080.3089 307.4291 -88169.4362 -52895.3251 308.4692 -12187.0574 -62.0252 456748.3084 16.9568 14.4202 SMD 3607000 -11.4927 -5.36383 -30.578 0 0 -39.605 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3607000 -11070.9 176.122 327.118 176.122 -12045.8 -73.3687 334.858 -92.639 -13001.3 GPRESSURE: 3607000 826.849 309.764 172.487 279.358 161.435 23.5151 73.2847 25.682 -1021.65 PRESSAVG: 3607000 810.584 19.5412 30.3379 19.5412 393.093 3.52872 33.1072 -17.07 -1198.83 GPRESSAVG: 3607000 806.023 7.39717 23.0961 22.5108 392.266 -2.63274 40.4367 -21.6179 -1196.08 TIMING: 3607000 CPU: 53891.1, 0.0229203/step Wall: 53891.1, 0.0229203/step, 23.2514 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3607000 6384.7762 12083.9229 5148.1614 239.4421 -113535.2575 1329.3099 2.0505 0.0000 35211.9775 -53135.6172 308.5054 -88347.5947 -52953.8462 308.1508 -12039.3531 -11.1236 456094.9132 1.6165 0.7361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3607000 WRITING COORDINATES TO DCD FILE AT STEP 3607000 WRITING COORDINATES TO RESTART FILE AT STEP 3607000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3607000 FINISHED WRITING RESTART VELOCITIES SMD 3607100 -11.5269 -5.50997 -30.7785 0 -0 29.7098 PRESSURE: 3607100 -11310 143.359 -130.874 143.359 -11910.6 63.0723 -124.78 45.1084 -13035.4 GPRESSURE: 3607100 883.848 188.585 -124.53 12.2992 492.247 183.445 -114.497 -62.1422 -1079.29 PRESSAVG: 3607100 861.704 18.5746 82.9311 18.5746 257.454 38.1447 89.3399 19.5101 -1138.06 GPRESSAVG: 3607100 868.651 30.6889 80.5162 11.4639 266.164 41.2933 82.4073 28.8627 -1141.64 ENERGY: 3607100 6314.4565 12259.0058 5142.0152 244.5565 -113671.4232 1249.4707 1.5320 0.0000 35377.6684 -53082.7182 309.9571 -88460.3866 -52895.6048 308.9036 -12085.2934 98.9336 456598.3981 -6.3001 -2.2746 SMD 3607200 -11.981 -5.22411 -30.4135 0 0 -97.4435 PRESSURE: 3607200 -11725.4 61.173 158.552 61.173 -11698.9 356.368 165.267 359.481 -13261.2 GPRESSURE: 3607200 519.043 95.1562 127.475 28.9774 494.596 -76.445 68.7981 -190.656 -1180.93 PRESSAVG: 3607200 757.735 76.6947 21.6962 76.6947 302.619 97.271 28.3506 90.3895 -1055.75 GPRESSAVG: 3607200 756.559 69.1277 31.2665 89.2349 309.271 100.095 25.2999 89.0967 -1051.1 ENERGY: 3607200 6285.9520 12244.8520 5115.5568 249.8306 -113602.5175 1343.7576 0.5356 0.0000 35315.0088 -53047.0240 309.4081 -88362.0329 -52861.5713 309.2882 -12228.5054 -55.7623 456378.2869 1.5331 4.9091 LDB: ============= START OF LOAD BALANCING ============== 53903.3 LDB: ============== END OF LOAD BALANCING =============== 53903.3 SMD 3607300 -12.0566 -5.69607 -30.2704 0 0 -147.502 PRESSURE: 3607300 -11983.9 -41.3534 27.8468 -41.3534 -11631.5 386.611 32.0559 389.391 -12783.1 GPRESSURE: 3607300 652.57 19.2095 224.112 134.877 519.223 -39.6022 159.367 -98.0369 -844.266 PRESSAVG: 3607300 751.324 28.6166 -19.9429 28.6166 470.872 84.2514 -12.5329 86.15 -1111.46 GPRESSAVG: 3607300 755.953 36.3325 -25.8583 14.724 457.91 70.6375 2.11321 87.4676 -1114.76 ENERGY: 3607300 6305.9259 12362.8591 5051.0392 240.7929 -113745.7032 1489.3963 0.8285 0.0000 35321.9066 -52972.9547 309.4686 -88294.8614 -52781.0367 308.8732 -12132.8467 109.1757 455971.0682 36.9116 33.0359 LDB: ============= START OF LOAD BALANCING ============== 53905.6 LDB: TIME 53905.6 LOAD: AVG 1.50602 MAX 1.54682 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22045 LDB: TIME 53905.6 LOAD: AVG 1.50602 MAX 1.54682 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22045 LDB: ============== END OF LOAD BALANCING =============== 53905.7 SMD 3607400 -11.6934 -5.89307 -30.5665 0 0 -44.9963 PRESSURE: 3607400 -12019.7 -370.24 -184.977 -370.24 -12064.6 -54.5799 -187.466 -52.403 -13310.3 GPRESSURE: 3607400 632.396 -301.092 8.87088 -316.873 374.881 -43.23 -74.0211 -232.076 -1249.68 PRESSAVG: 3607400 683.369 44.8937 21.0817 44.8937 453.186 54.3761 20.3334 58.2928 -1142.15 GPRESSAVG: 3607400 683.442 44.2712 30.3197 50.5913 459.916 66.774 6.44894 59.6889 -1142.33 ENERGY: 3607400 6448.8722 12155.2962 5066.9218 261.6065 -113296.7058 1330.9198 1.2125 0.0000 35096.4310 -52935.4460 307.4931 -88031.8769 -52750.4829 309.6403 -12464.8423 -80.8004 456356.1868 -1.8640 0.3430 SMD 3607500 -11.1617 -5.65603 -30.7037 0 -0 2.32587 PRESSURE: 3607500 -11915.1 128.094 208.977 128.094 -11766.7 104.033 201.788 95.8526 -12821.5 GPRESSURE: 3607500 568.483 148.598 35.2081 84.1366 582.732 41.5931 268.354 -41.2121 -756.198 PRESSAVG: 3607500 707.864 23.7041 91.1489 23.7041 501.569 -87.2078 86.0624 -90.761 -1075.66 GPRESSAVG: 3607500 699.167 11.2638 85.1152 26.5952 500.532 -81.5514 99.8769 -90.1829 -1074.94 ENERGY: 3607500 6438.6234 12233.7029 5036.9919 253.3520 -113624.5981 1341.4165 0.6562 0.0000 35350.4680 -52969.3873 309.7188 -88319.8553 -52788.7432 309.5105 -12167.7808 131.6725 455552.8716 44.5908 41.5862 SMD 3607600 -11.6192 -5.77974 -31.0371 0 -0 117.809 PRESSURE: 3607600 -11985.6 202.14 297.04 202.14 -11484.5 154.833 288.114 154.279 -12378 GPRESSURE: 3607600 598.949 76.9103 171.158 141.759 700.906 339.075 93.9041 164.574 -212.222 PRESSAVG: 3607600 552.812 170.317 95.6168 170.317 330.73 -3.15732 86.5842 -8.36092 -947.37 GPRESSAVG: 3607600 548.17 181.748 88.7837 165.026 324.367 -8.93648 76.7355 -8.55365 -946.677 ENERGY: 3607600 6290.5505 12196.8682 5033.5309 269.1933 -113305.1221 1340.8476 0.7955 0.0000 35152.5170 -53020.8192 307.9845 -88173.3362 -52836.7106 308.6459 -11949.3743 362.5444 456972.2351 -21.2761 -24.7131 SMD 3607700 -11.3705 -5.55798 -30.3111 0 0 -134.748 PRESSURE: 3607700 -12024.3 -86.244 564.379 -86.244 -11749.3 266.781 550.49 264.871 -13127.8 GPRESSURE: 3607700 292.06 3.68692 394.494 24.1243 482.965 357.592 277.971 358.557 -1206.96 PRESSAVG: 3607700 609.655 106.131 96.1147 106.131 487.01 83.8381 84.9561 84.5085 -1090.04 GPRESSAVG: 3607700 610.009 104.219 107.313 107.179 488.21 84.9017 83.6057 74.056 -1089.74 ENERGY: 3607700 6489.3210 12328.3534 5008.8963 242.1855 -113706.0424 1406.6472 1.3391 0.0000 35304.7828 -52924.5170 309.3185 -88229.2998 -52738.0156 309.1343 -12300.4943 -143.9771 455663.5424 2.2070 2.8269 SMD 3607800 -11.7379 -5.53365 -30.125 0 0 -199.763 PRESSURE: 3607800 -11234 190.733 339.073 190.733 -12381 252.164 336.358 244.404 -13602.9 GPRESSURE: 3607800 643.668 92.0049 247.111 228.163 -129.229 249.761 99.7748 297.452 -1468.78 PRESSAVG: 3607800 744.424 45.7101 176.282 45.7101 389.898 161.312 165.759 154.577 -1113.08 GPRESSAVG: 3607800 749.468 54.7185 174.809 53.948 392.346 152.595 166.906 157.969 -1112.24 ENERGY: 3607800 6277.1572 12280.0585 5007.9900 257.4786 -113396.2168 1214.1090 0.9584 0.0000 35442.9106 -52915.5544 310.5287 -88358.4650 -52726.3285 310.1463 -12405.9446 -318.1127 457241.3539 7.0817 9.8594 SMD 3607900 -11.4265 -5.4273 -30.5971 0 0 -36.0923 PRESSURE: 3607900 -11562.3 91.0385 35.4748 91.0385 -11475.3 198.91 35.7039 185.037 -13685.2 GPRESSURE: 3607900 471.174 23.5283 215.125 111.218 469.532 56.68 19.6864 -72.0015 -1314.1 PRESSAVG: 3607900 803.531 15.2163 92.3128 15.2163 426.118 135.4 91.0651 123.149 -1281.61 GPRESSAVG: 3607900 792.031 6.83921 92.5461 11.4866 425.532 138.556 94.0519 121.894 -1277.98 ENERGY: 3607900 6434.6466 12251.2529 5097.3154 241.8717 -113433.6765 1394.0709 1.9133 0.0000 35115.7394 -52896.8664 307.6623 -88012.6058 -52714.8190 309.2230 -12240.9228 -124.4639 456705.2295 -17.3212 -20.1400 SMD 3608000 -11.4512 -5.32739 -30.5612 0 0 -48.9005 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3608000 -11651.4 153.375 170.838 153.375 -11899.4 433.79 168.096 415.282 -13063.2 GPRESSURE: 3608000 723.298 146.682 235.399 -48.3488 553.062 164.723 -11.7252 159.367 -1018.65 PRESSAVG: 3608000 629.849 99.4588 132.957 99.4588 526.729 125.216 130.098 112.189 -1131.5 GPRESSAVG: 3608000 651.655 97.1646 126.878 104.754 525.106 115.019 129.924 117.937 -1141.06 TIMING: 3608000 CPU: 53914.1, 0.0229379/step Wall: 53914.1, 0.0229379/step, 23.2628 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3608000 6416.1159 12247.1379 5096.1680 246.6567 -113670.7857 1561.1508 1.8471 0.0000 35152.8573 -52948.8521 307.9875 -88101.7094 -52766.6707 308.8062 -12204.6622 85.9030 456510.1524 8.3605 11.8988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3608000 WRITING COORDINATES TO DCD FILE AT STEP 3608000 WRITING COORDINATES TO RESTART FILE AT STEP 3608000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3608000 FINISHED WRITING RESTART VELOCITIES SMD 3608100 -11.8155 -5.47162 -30.4038 0 0 -103.94 PRESSURE: 3608100 -12005.6 336.41 -222.523 336.41 -12194.6 144.875 -220.747 122.756 -13293.6 GPRESSURE: 3608100 234.538 317.844 -74.5577 83.3862 160.249 167.035 -143.551 -16.1111 -1243.16 PRESSAVG: 3608100 696.072 112.865 26.4496 112.865 384.873 187.29 28.2736 166.422 -1105.05 GPRESSAVG: 3608100 689.786 117.078 35.396 105.355 388.544 199.49 29.7315 164.816 -1107.36 ENERGY: 3608100 6355.5053 12136.8753 5030.8720 256.4813 -113345.8050 1183.3744 2.4485 0.0000 35385.7779 -52994.4702 310.0282 -88380.2481 -52803.5627 308.5888 -12497.9392 -282.7921 457164.8875 -8.0346 -9.6764 SMD 3608200 -12.0016 -5.40672 -30.522 0 0 -63.2417 PRESSURE: 3608200 -11157.9 200.875 163.501 200.875 -12059.7 170.518 159.962 147.741 -12823.7 GPRESSURE: 3608200 1214.49 93.5817 35.3216 -55.3901 467.627 114.478 100.792 242.57 -710.205 PRESSAVG: 3608200 732.827 120.536 92.5852 120.536 268.109 187.344 92.3863 167.732 -980.861 GPRESSAVG: 3608200 728.288 121.378 90.0057 127.594 260.786 186.735 78.0971 170.328 -980.414 ENERGY: 3608200 6359.3108 12152.5879 5039.1614 260.2551 -113647.7068 1363.6976 1.4851 0.0000 35442.1547 -53029.0542 310.5221 -88471.2089 -52837.7311 310.0068 -12013.7780 323.9714 456112.7117 6.6919 2.8869 SMD 3608300 -11.8121 -5.18594 -30.355 0 0 -121.605 PRESSURE: 3608300 -11014.4 661.045 -615.703 661.045 -12033.2 347.25 -627.263 323.537 -13112.4 GPRESSURE: 3608300 1091.13 532.289 -397.191 354.828 450.612 296.684 -259.075 309.466 -939.347 PRESSAVG: 3608300 839.429 213.372 -32.2943 213.372 377.204 249.275 -38.604 225.985 -1191.44 GPRESSAVG: 3608300 834.482 211.295 -40.3663 205.123 385.971 255.224 -20.1175 220.164 -1181.98 ENERGY: 3608300 6484.9039 12236.5256 5067.2670 258.5913 -113861.4234 1537.8914 1.8404 0.0000 35265.8306 -53008.5732 308.9773 -88274.4038 -52825.7972 309.7503 -12053.3282 200.7995 454972.9497 8.3959 12.8255 SMD 3608400 -11.8459 -5.49496 -30.3606 0 0 -119.981 PRESSURE: 3608400 -11714.6 515.975 -53.9982 515.975 -11314.7 288.014 -67.2318 263.885 -13206.7 GPRESSURE: 3608400 292.1 249.403 69.1165 365.751 567.162 266.593 122.295 270.086 -1107.63 PRESSAVG: 3608400 724.15 270.667 -65.0717 270.667 402.83 233.016 -77.6372 209.173 -1102.01 GPRESSAVG: 3608400 720.883 267.961 -61.5533 274.105 398.345 222.172 -83.6656 206.065 -1101.85 ENERGY: 3608400 6382.8653 12322.3651 5026.7202 253.4908 -113697.7870 1347.0175 1.9883 0.0000 35328.4027 -53034.9372 309.5255 -88363.3398 -52841.6732 309.5958 -12078.6799 -82.7901 455663.3683 8.3237 5.7932 SMD 3608500 -11.1949 -5.84595 -30.5343 0 0 -59.9962 PRESSURE: 3608500 -10792.2 250.649 -13.1405 250.649 -11539.3 84.9408 -24.1864 55.2735 -13082.6 GPRESSURE: 3608500 1052.7 153.268 199.731 202.954 459.938 243.184 249.326 -2.91752 -702.144 PRESSAVG: 3608500 631.6 268.927 38.8409 268.927 514.062 160.978 29.0458 134.51 -1207.65 GPRESSAVG: 3608500 634.478 273.22 41.4426 267.052 511.188 163.057 33.3442 136.029 -1206.62 ENERGY: 3608500 6421.5995 12188.9784 5081.2073 252.5733 -113493.5835 1261.2205 2.9141 0.0000 35285.9370 -52999.1533 309.1534 -88285.0904 -52810.9667 309.5405 -11804.7099 270.1654 455535.0903 -20.6627 -20.3177 SMD 3608600 -11.4203 -5.538 -30.8663 0 -0 54.9847 PRESSURE: 3608600 -11177.7 260.629 67.7078 260.629 -12228.8 -27.8448 68.1509 -47.0005 -14128.2 GPRESSURE: 3608600 730.432 264.603 -21.5662 191.129 -197.345 -89.4026 -110.133 -218.523 -1891.27 PRESSAVG: 3608600 737.125 232.621 50.4441 232.621 336.113 166.271 43.5416 141.259 -1180.98 GPRESSAVG: 3608600 745.013 228.05 53.6571 231.418 340.631 162.616 28.6213 145.606 -1184.59 ENERGY: 3608600 6445.5574 12319.5439 5075.4043 259.3926 -113245.3760 1154.7099 1.5129 0.0000 35054.2352 -52935.0199 307.1234 -87989.2550 -52751.6022 309.1982 -12511.5819 -452.7278 456470.8458 -35.9141 -32.9835 SMD 3608700 -11.7144 -5.72658 -30.6528 0 0 -19.5247 PRESSURE: 3608700 -11731.7 254.355 295.481 254.355 -11677.2 35.9097 289.686 18.2958 -12958.2 GPRESSURE: 3608700 580.1 353.366 202.907 121.494 461.61 -88.729 207.641 -149.641 -1131.42 PRESSAVG: 3608700 746.937 218.93 165.917 218.93 437.781 74.0111 162.021 59.1605 -1213.02 GPRESSAVG: 3608700 748.978 216.774 152.003 226.683 428.724 82.2309 164.932 61.0518 -1211.45 ENERGY: 3608700 6374.1642 12297.3967 5006.0615 252.5334 -113161.3111 1092.0267 2.2601 0.0000 35177.3741 -52959.4944 308.2023 -88136.8685 -52772.3136 308.8568 -12122.3502 -29.9033 456100.1517 -9.4347 -11.2494 SMD 3608800 -11.69 -5.67237 -30.4414 0 0 -93.3066 PRESSURE: 3608800 -11393.3 221.352 0.00454474 221.352 -11545.3 -83.8778 -9.90695 -105.636 -13511.8 GPRESSURE: 3608800 909.044 47.7957 -130.103 155.115 694.784 -174.174 58.2025 -315.651 -1440.24 PRESSAVG: 3608800 844.82 237.306 149.13 237.306 409.86 -14.5271 141.607 -35.7583 -1112.2 GPRESSAVG: 3608800 833.601 249.566 160.601 231.836 415.974 -17.9887 142.701 -36.4989 -1110.82 ENERGY: 3608800 6486.9858 12121.4689 5043.6969 239.7399 -113219.4382 1090.6047 2.0657 0.0000 35319.7616 -52915.1147 309.4498 -88234.8763 -52729.9254 309.5275 -12150.1290 54.5303 456462.9423 47.4929 46.2526 SMD 3608900 -11.791 -5.52876 -30.703 0 0 -2.78587 PRESSURE: 3608900 -11267.6 169.492 401.211 169.492 -11456.9 27.0198 391.492 3.37415 -13080.7 GPRESSURE: 3608900 900.908 177.347 251.777 133.31 570.004 98.7067 310.874 127.058 -819.535 PRESSAVG: 3608900 721.877 141.254 54.8279 141.254 293.317 29.5266 46.8972 4.91529 -1124.46 GPRESSAVG: 3608900 729.239 139.831 46.6435 140.191 295.191 32.3567 52.4254 0.4801 -1130.49 ENERGY: 3608900 6452.9597 12288.8795 5065.3602 253.0405 -113601.4991 1251.2243 1.8537 0.0000 35351.7515 -52936.4297 309.7301 -88288.1812 -52750.5887 309.7393 -11935.0755 217.1255 455193.3435 -36.4235 -35.3535 SMD 3609000 -11.4437 -5.55161 -30.7498 0 -0 13.1266 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3609000 -11783.1 85.7358 182.582 85.7358 -12311.2 328.666 171.724 318.308 -13720.8 GPRESSURE: 3609000 406.099 0.159552 61.3014 71.1406 53.9016 0.596433 -12.462 203 -1435.89 PRESSAVG: 3609000 716.277 155.358 197.958 155.358 432.501 97.7146 184.27 78.6952 -1105.32 GPRESSAVG: 3609000 712.182 154.103 216.953 161.886 432.779 90.2958 172.798 89.0116 -1101.44 TIMING: 3609000 CPU: 53937, 0.0229174/step Wall: 53937, 0.0229174/step, 23.2357 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3609000 6437.0500 12140.7307 5051.2150 255.9919 -113293.4693 1078.0404 0.9022 0.0000 35262.2214 -53067.3177 308.9457 -88329.5391 -52877.8129 309.9617 -12605.0489 -325.2970 455661.1536 14.4864 14.5088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3609000 WRITING COORDINATES TO DCD FILE AT STEP 3609000 WRITING COORDINATES TO RESTART FILE AT STEP 3609000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3609000 FINISHED WRITING RESTART VELOCITIES SMD 3609100 -11.7225 -5.54582 -30.6264 0 0 -30.0982 PRESSURE: 3609100 -11294.3 221.14 6.29668 221.14 -12359.6 343.988 -2.86089 331.181 -13210.9 GPRESSURE: 3609100 1018.83 -49.9663 -43.7671 -3.83777 248.005 224.789 -103.645 157.104 -1184.96 PRESSAVG: 3609100 768.289 159.389 165.449 159.389 416.787 19.9334 154.732 11.3202 -1144.49 GPRESSAVG: 3609100 761.859 153.489 149.874 156.781 419.961 25.3627 152.689 7.75014 -1148.76 ENERGY: 3609100 6432.9628 12263.4567 5023.0404 238.2628 -113189.2914 1025.0102 1.0412 0.0000 35159.9610 -53045.5563 308.0497 -88205.5173 -52857.8195 308.5156 -12288.2559 27.2928 455619.4664 13.5286 11.0198 SMD 3609200 -12.0463 -5.25877 -30.6577 0 0 -19.5556 PRESSURE: 3609200 -11630.9 355.369 -157.125 355.369 -11888.8 426.659 -158.963 405.969 -13148.1 GPRESSURE: 3609200 605.029 407.824 -56.3056 132.158 -0.657416 220.119 22.4478 218.7 -1137.86 PRESSAVG: 3609200 651.612 102.416 69.7667 102.416 417.711 58.5363 63.7224 43.2922 -1059.61 GPRESSAVG: 3609200 654.262 110.41 69.7214 92.4767 411.899 58.8407 80.8217 43.2658 -1061.87 ENERGY: 3609200 6374.3092 12168.2791 4986.0588 243.5638 -113275.0119 1053.2367 1.5009 0.0000 35386.2958 -53061.7675 310.0327 -88448.0633 -52874.0089 308.4634 -12222.6026 -177.8290 456111.2457 3.2372 1.4307 SMD 3609300 -11.6296 -5.01583 -30.1958 0 0 -180.367 PRESSURE: 3609300 -10948.8 -134.255 80.5133 -134.255 -11748.6 268.593 83.3962 254.379 -12814.4 GPRESSURE: 3609300 872.959 -61.1049 -57.9879 -218.671 422.2 139.336 -7.13738 235.613 -853.439 PRESSAVG: 3609300 782.35 52.8347 30.6029 52.8347 391.107 111.213 31.1444 92.8757 -1137.16 GPRESSAVG: 3609300 782.311 55.4129 34.9152 58.566 386.961 115.802 24.0514 105.671 -1129.64 ENERGY: 3609300 6423.1009 12232.7209 5054.8278 247.3800 -113216.4600 1173.0838 0.9105 0.0000 35029.4954 -53054.9406 306.9067 -88084.4360 -52877.1535 309.2079 -11837.2578 147.2400 455960.1767 12.0979 13.2118 SMD 3609400 -11.7314 -5.31192 -30.703 0 0 -4.52695 PRESSURE: 3609400 -11513.6 386.76 61.6307 386.76 -11653 -105.378 64.6419 -112.47 -13285.6 GPRESSURE: 3609400 539.262 105.159 -157.262 45.9047 724.578 -50.509 268.911 -85.898 -959.162 PRESSAVG: 3609400 677.163 131.906 -13.3093 131.906 243.637 59.7553 -8.49333 50.6586 -968.547 GPRESSAVG: 3609400 680.614 123.988 -4.01732 137.985 243.522 56.7247 -7.48028 37.3481 -970.205 ENERGY: 3609400 6451.6558 12213.9203 5012.7591 260.7084 -113657.7625 1318.0356 1.0245 0.0000 35330.2834 -53069.3753 309.5420 -88399.6587 -52880.7635 308.6219 -12150.7317 101.5590 454991.2376 -15.9157 -15.3564 SMD 3609500 -11.3674 -5.17 -30.4023 0 0 -109.333 PRESSURE: 3609500 -11517.6 397.33 -64.8925 397.33 -11969.2 7.28037 -67.4176 0.917315 -13378.5 GPRESSURE: 3609500 307.961 184.777 -2.5557 245.059 166.404 103.973 53.8638 118.349 -1400.95 PRESSAVG: 3609500 864.422 130.292 98.5965 130.292 439.115 92.5904 101.383 83.858 -1253.89 GPRESSAVG: 3609500 857.739 125.776 81.8011 116.058 450.082 90.6469 103.204 94.1971 -1262.44 ENERGY: 3609500 6491.7509 12296.1649 5036.3392 257.7813 -113204.5794 938.6847 0.8020 0.0000 35012.0317 -53171.0246 306.7536 -88183.0563 -52988.1713 309.1766 -12288.3975 -308.8609 456446.7242 16.5498 15.1255 SMD 3609600 -11.7333 -5.47127 -30.5618 0 0 -54.2688 PRESSURE: 3609600 -11965.6 176.799 131.556 176.799 -12270.7 310.112 120.276 301.552 -13396.9 GPRESSURE: 3609600 316.618 291.269 380.52 208.57 -34.6596 283.458 83.7784 215.31 -1310.18 PRESSAVG: 3609600 735.367 116.849 -12.964 116.849 427.603 154.702 -23.0635 148.753 -1147.53 GPRESSAVG: 3609600 745.535 126.551 -15.361 122.021 415.199 153.674 -22.098 142.73 -1143.08 ENERGY: 3609600 6449.2203 12336.0938 5003.8637 251.7944 -113318.0929 1046.8541 1.0927 0.0000 35025.7947 -53203.3794 306.8742 -88229.1741 -53020.0156 308.1839 -12544.4188 -342.7402 456182.5553 5.1466 5.8859 SMD 3609700 -11.2988 -5.68477 -30.4446 0 0 -95.3331 PRESSURE: 3609700 -12135.9 59.7601 -155.002 59.7601 -12202 71.2688 -163.807 62.7176 -13799.8 GPRESSURE: 3609700 144.064 189.021 19.3564 225.755 132.649 -19.6364 -136.183 26.0947 -1549.3 PRESSAVG: 3609700 598.986 110.911 5.87845 110.911 417.398 64.565 -5.43976 51.9181 -1087.55 GPRESSAVG: 3609700 599.43 110.367 18.4303 107.955 426.678 74.2557 -11.9355 45.6918 -1085.96 ENERGY: 3609700 6484.6834 12160.1608 5011.0828 261.4124 -113318.9799 1071.2082 1.7989 0.0000 35188.8079 -53139.8256 308.3024 -88328.6335 -52951.2615 308.2133 -12712.5508 -424.1940 456086.9073 -23.7213 -19.9517 SMD 3609800 -11.2938 -5.33957 -30.6356 0 0 -29.3043 PRESSURE: 3609800 -11418.5 425.331 -66.3934 425.331 -11479.9 234.652 -75.745 211.686 -12911.5 GPRESSURE: 3609800 934.815 239.638 122.587 386.658 398.626 182.419 59.9046 55.5177 -956.659 PRESSAVG: 3609800 664.165 52.2671 54.4278 52.2671 391.925 44.5662 45.9562 29.7139 -1087.85 GPRESSAVG: 3609800 666.324 59.3225 57.238 48.5897 378.753 38.1375 47.3255 30.0667 -1087.58 ENERGY: 3609800 6316.1583 12149.8455 4988.2640 282.9666 -113389.3315 1349.1256 1.7891 0.0000 35179.4592 -53121.7231 308.2205 -88301.1824 -52936.1841 308.7218 -11936.5928 125.5940 455928.0239 -10.5879 -14.1685 SMD 3609900 -11.5249 -5.63403 -30.4329 0 0 -100.07 PRESSURE: 3609900 -11759.1 82.8067 -131.147 82.8067 -11117.1 -308.097 -143.257 -327.238 -13094.1 GPRESSURE: 3609900 642.913 120.066 -206.249 -40.6729 644.334 -149.196 -96.6861 -343.851 -862.228 PRESSAVG: 3609900 682.813 106.52 11.8887 106.52 439.972 20.9214 1.28675 3.04834 -1115.92 GPRESSAVG: 3609900 684.876 99.7415 -2.12484 108.62 446.164 16.3055 6.5811 9.75472 -1116.39 ENERGY: 3609900 6367.4690 12184.2507 5007.1963 250.5434 -113429.4227 1188.3268 2.1020 0.0000 35275.9971 -53153.5374 309.0663 -88429.5345 -52967.9168 308.3446 -11990.0890 141.6730 455064.0297 2.2889 4.8841 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3610000 -11.4662 -5.68258 -30.6138 0 0 -37.605 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3610000 -11914.4 -50.624 17.5042 -50.624 -11825.6 238.268 10.0111 225.04 -13839 GPRESSURE: 3610000 88.0082 -60.0286 26.8287 187.145 415 167.118 129.148 221.772 -1664.38 PRESSAVG: 3610000 657.076 -72.1949 11.9753 -72.1949 575.647 26.0486 4.51424 7.67873 -1292.22 GPRESSAVG: 3610000 650.892 -81.7275 19.3718 -60.7799 582.834 31.8215 -0.34413 -3.6706 -1288.55 TIMING: 3610000 CPU: 53959.9, 0.0229524/step Wall: 53959.9, 0.0229524/step, 23.2648 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610000 6470.0268 12237.9810 4995.3599 247.8426 -113529.1072 1182.1448 0.8435 0.0000 35244.8054 -53150.1033 308.7931 -88394.9087 -52968.9495 308.7359 -12526.3149 -387.1222 456944.2659 -19.8324 -18.2736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3610000 WRITING COORDINATES TO DCD FILE AT STEP 3610000 WRITING COORDINATES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART VELOCITIES SMD 3610100 -11.1756 -5.6553 -30.6485 0 0 -25.8863 PRESSURE: 3610100 -11838.5 -73.1513 -299.924 -73.1513 -12036.1 280.967 -304.94 263.34 -12737.8 GPRESSURE: 3610100 234.07 -19.609 -229.948 -39.1389 314.541 204.068 -197.32 70.5409 -834.564 PRESSAVG: 3610100 698.238 -11.0694 4.5076 -11.0694 503.772 30.5865 -2.60308 14.8184 -1073.86 GPRESSAVG: 3610100 690.628 -14.4776 -8.40775 0.999092 502.441 17.4729 3.70088 16.0842 -1083.15 ENERGY: 3610100 6416.5380 12190.4797 5019.6853 268.8296 -113436.0907 1354.2023 1.0365 0.0000 35166.8723 -53018.4470 308.1103 -88185.3193 -52829.2157 309.4799 -12204.1472 -95.3176 456767.0426 42.7177 36.6412 SMD 3610200 -11.1979 -5.70084 -30.6267 0 0 -33.7973 PRESSURE: 3610200 -11842 -234.637 -169.702 -234.637 -11677 -232.696 -179.995 -255.283 -13350.9 GPRESSURE: 3610200 568.108 29.096 -137.601 81.7501 823.499 -62.101 -112.292 -90.4967 -1019.58 PRESSAVG: 3610200 703.603 60.8122 28.662 60.8122 489.853 78.1421 19.0006 55.7651 -1184.05 GPRESSAVG: 3610200 713.397 72.6237 40.996 49.2415 490.691 91.0139 5.78161 68.4836 -1177.3 ENERGY: 3610200 6427.1413 12319.4429 4926.4353 241.5559 -113425.6408 1297.3538 1.7407 0.0000 35234.5573 -52977.4135 308.7033 -88211.9708 -52793.1180 309.8074 -12289.9503 124.0085 455592.9920 3.1344 8.9294 SMD 3610300 -11.4752 -5.69447 -30.4774 0 0 -86.018 PRESSURE: 3610300 -11581.7 175.37 -205.777 175.37 -11348.5 167.389 -211.253 151.088 -12671 GPRESSURE: 3610300 1034.03 198.476 -195.954 -52.2 954.045 0.861355 -213.79 182.46 -366.849 PRESSAVG: 3610300 735.752 3.39085 -7.78262 3.39085 391.886 69.74 -16.6323 49.4646 -1151.11 GPRESSAVG: 3610300 734.955 2.07266 -6.91469 -0.775029 391.842 64.4371 1.20122 48.5919 -1151.32 ENERGY: 3610300 6376.9443 12258.0029 4961.5669 232.3766 -113678.6067 1538.4200 0.7350 0.0000 35316.8300 -52993.7310 309.4241 -88310.5610 -52807.5197 309.1022 -11867.0401 540.4096 455320.2747 -7.8231 -8.1756 SMD 3610400 -11.1236 -5.77516 -30.6955 0 0 -10.5896 PRESSURE: 3610400 -11729.7 191.821 202.671 191.821 -12421.8 31.6548 200.335 21.6891 -13115.2 GPRESSURE: 3610400 518.892 62.8256 -21.1795 60.7117 -271.947 34.8594 -139.49 182.524 -976.472 PRESSAVG: 3610400 771.554 25.4158 16.9382 25.4158 339.131 47.7157 13.413 35.1466 -1059.13 GPRESSAVG: 3610400 767.622 20.8976 19.8171 22.2488 332.364 52.2659 3.54679 24.123 -1055.48 ENERGY: 3610400 6408.9966 12339.1462 4957.5560 263.0687 -113526.8884 1295.4844 0.7031 0.0000 35204.9964 -53056.9369 308.4443 -88261.9334 -52871.0358 309.9136 -12422.2603 -243.1756 455410.4565 17.1835 14.8348 SMD 3610500 -11.4385 -5.3519 -30.4475 0 0 -97.1028 PRESSURE: 3610500 -11209.6 171.804 52.2513 171.804 -11581.9 -111.793 52.3204 -112.586 -13332.4 GPRESSURE: 3610500 799.421 156.207 275.78 12.7612 451.643 -100.307 -21.8705 151.908 -1356.26 PRESSAVG: 3610500 777.474 34.4242 -80.0803 34.4242 206.62 132.904 -80.5184 127.797 -1070.88 GPRESSAVG: 3610500 770.053 42.9244 -92.2071 43.118 210.152 131.421 -76.9413 123.426 -1070.76 ENERGY: 3610500 6431.3804 12261.5724 5001.1177 248.8757 -112946.7414 944.7962 1.2955 0.0000 35033.8985 -53023.8049 306.9452 -88057.7034 -52838.2275 308.8928 -12041.3290 -35.0646 456124.6391 -28.9290 -30.1845 SMD 3610600 -11.6603 -5.42767 -30.2313 0 0 -172.541 PRESSURE: 3610600 -11210.7 -67.7543 -72.9499 -67.7543 -11371 117.997 -76.5924 128.491 -13396.3 GPRESSURE: 3610600 771.723 -29.0839 -84.5788 -131.836 302.003 123.19 -65.8272 169.942 -1375.1 PRESSAVG: 3610600 669.476 43.1255 6.96405 43.1255 479.237 162.858 5.69069 166.98 -1138.52 GPRESSAVG: 3610600 674.709 32.2471 14.6322 33.6436 478.097 161.593 3.29329 176.574 -1142.84 ENERGY: 3610600 6435.4074 12164.8815 4983.7804 247.1850 -113486.8464 1254.5132 1.2146 0.0000 35383.3038 -53016.5606 310.0065 -88399.8644 -52825.0006 308.9815 -11992.6529 -100.4568 455562.6206 3.3966 3.3202 SMD 3610700 -11.2378 -5.33241 -30.7532 0 -0 8.42196 PRESSURE: 3610700 -11439.6 -312.96 75.8401 -312.96 -11619.7 220.851 73.0267 216.841 -13575 GPRESSURE: 3610700 556.513 -284.93 171.411 -221.104 208.624 86.7245 147.747 -41.9088 -1256.61 PRESSAVG: 3610700 714.787 -109.745 -62.8148 -109.745 516.529 154.203 -66.1567 158.132 -1171.86 GPRESSAVG: 3610700 713.784 -103.432 -53.0552 -102.844 514.108 151.911 -74.2475 156.913 -1165.14 ENERGY: 3610700 6435.6452 12277.3323 5000.1873 260.2708 -113283.1075 1222.5929 0.6022 0.0000 35089.3071 -52997.1698 307.4307 -88086.4769 -52819.0362 309.0973 -12211.4331 -163.8253 456124.1132 19.8194 20.9182 SMD 3610800 -11.0853 -5.49663 -30.5867 0 0 -49.779 PRESSURE: 3610800 -11298.8 -87.4731 -85.3419 -87.4731 -11663.4 243.163 -86.0493 229.647 -13152.4 GPRESSURE: 3610800 611.671 -160.862 32.4075 -173.587 581.195 34.3406 13.6594 185.166 -827.806 PRESSAVG: 3610800 648.556 5.74236 -66.5191 5.74236 449.208 101.039 -65.9305 92.0179 -1063.73 GPRESSAVG: 3610800 656.89 7.39905 -77.9314 11.3903 455.839 96.6123 -57.2571 89.4723 -1066.61 ENERGY: 3610800 6450.0113 12234.9361 4980.3919 250.7539 -113264.3830 1155.6896 0.9432 0.0000 35226.8450 -52964.8119 308.6357 -88191.6569 -52775.0216 309.1057 -12038.1841 121.6867 456312.5305 11.3448 15.3726 SMD 3610900 -11.5815 -5.73811 -30.8919 0 -0 55.8796 PRESSURE: 3610900 -11431.5 -351.069 -141.281 -351.069 -11887.9 202.41 -140.101 182.068 -13306.6 GPRESSURE: 3610900 612.473 -390.604 -316.001 -33.2527 670.785 112.174 -205.845 142.559 -930.317 PRESSAVG: 3610900 699.969 -89.4377 -48.9058 -89.4377 419.946 25.4191 -49.9778 9.48704 -1099.17 GPRESSAVG: 3610900 697.48 -83.9222 -42.8352 -91.4925 423.938 29.4208 -54.6676 10.8414 -1101.08 ENERGY: 3610900 6380.7777 12200.4256 4951.7990 255.0520 -113508.5989 1297.7450 1.4762 0.0000 35383.6549 -53037.6685 310.0096 -88421.3234 -52840.7440 309.8645 -12208.6684 117.6471 455756.1966 6.9152 6.7795 SMD 3611000 -11.4154 -5.66763 -30.6412 0 0 -31.5577 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3611000 -11171.3 -198.205 125.224 -198.205 -11986.2 307.973 125.617 288.897 -13305.2 GPRESSURE: 3611000 901.1 -163.157 180.855 -41.3112 517.477 211.438 131.407 146.487 -839.951 PRESSAVG: 3611000 745.304 -50.4375 11.9134 -50.4375 414.616 59.4452 15.3698 40.4219 -1221.44 GPRESSAVG: 3611000 743.16 -66.7365 3.23061 -39.7665 408.596 63.2117 25.6988 47.0705 -1224.34 TIMING: 3611000 CPU: 53983, 0.0230352/step Wall: 53983, 0.0230352/step, 23.3424 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3611000 6379.3214 12242.2073 5010.6994 232.2769 -113253.5773 1238.9662 1.3088 0.0000 35109.3735 -53039.4239 307.6065 -88148.7974 -52850.2914 309.2868 -12154.2476 192.8752 455667.5776 -20.5084 -24.1960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3611000 WRITING COORDINATES TO DCD FILE AT STEP 3611000 WRITING COORDINATES TO RESTART FILE AT STEP 3611000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3611000 FINISHED WRITING RESTART VELOCITIES SMD 3611100 -11.8902 -5.60976 -30.5891 0 0 -49.9947 PRESSURE: 3611100 -11756.3 -167.763 -10.6781 -167.763 -12535.6 165.009 -23.1309 154.002 -13399.3 GPRESSURE: 3611100 589.608 -187.21 16.3102 -71.914 250.573 167.786 159.252 68.4424 -1189.59 PRESSAVG: 3611100 700.126 -41.1416 26.4848 -41.1416 342.298 24.1284 20.1743 12.8011 -985.943 GPRESSAVG: 3611100 706.848 -24.5162 31.1781 -50.7634 344.689 20.8523 18.7295 14.4101 -988.97 ENERGY: 3611100 6366.3400 12285.1647 5018.8790 226.1245 -113449.6308 1404.8138 1.0208 0.0000 35145.0299 -53002.2579 307.9189 -88147.2879 -52819.4428 308.7272 -12563.7326 -116.4697 454899.7451 18.8268 20.8556 SMD 3611200 -11.8083 -5.69147 -30.5767 0 0 -54.6477 PRESSURE: 3611200 -11371 -213.643 8.67432 -213.643 -12278.2 127.793 -2.4512 126.059 -13383 GPRESSURE: 3611200 616.951 -255.949 6.78863 -35.4232 320.586 199.042 69.8556 20.7838 -1468.02 PRESSAVG: 3611200 724.488 -143.967 96.7352 -143.967 317.217 77.6587 85.8608 72.5663 -993.486 GPRESSAVG: 3611200 715.961 -150.498 96.7394 -144.911 311.789 79.461 87.3231 71.4655 -989.386 ENERGY: 3611200 6356.7111 12236.4686 4955.3481 243.2745 -113156.2252 1124.8292 1.5086 0.0000 35212.2525 -53025.8325 308.5079 -88238.0851 -52838.5280 309.3714 -12344.0330 -176.8286 455589.8709 16.0732 12.7879 LDB: ============= START OF LOAD BALANCING ============== 53995.2 LDB: ============== END OF LOAD BALANCING =============== 53995.2 SMD 3611300 -11.6272 -5.78433 -30.4308 0 0 -105.691 PRESSURE: 3611300 -11552.5 -257.615 -12.6516 -257.615 -12146 117.028 -14.8826 118.876 -12854.9 GPRESSURE: 3611300 667.238 -216.112 35.0884 -191.059 418.353 -36.5605 74.81 -3.68484 -865.986 PRESSAVG: 3611300 669.54 -13.5995 74.7913 -13.5995 292.954 -43.6856 68.6553 -44.2249 -1038.89 GPRESSAVG: 3611300 671.455 -20.1887 75.6193 -11.4154 289.103 -46.6191 63.8191 -55.1069 -1039.17 ENERGY: 3611300 6373.6802 12250.7560 4972.1993 236.3689 -113225.9507 1147.0925 0.5142 0.0000 35245.5820 -52999.7577 308.7999 -88245.3397 -52813.7293 309.0993 -12184.4444 73.2015 455669.3306 -25.4637 -26.2032 LDB: ============= START OF LOAD BALANCING ============== 53997.5 LDB: TIME 53997.5 LOAD: AVG 1.51988 MAX 1.5612 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23422 LDB: TIME 53997.5 LOAD: AVG 1.51988 MAX 1.5612 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23422 LDB: ============== END OF LOAD BALANCING =============== 53997.5 SMD 3611400 -12.0123 -5.83802 -30.3195 0 0 -144.677 PRESSURE: 3611400 -11389.2 -8.53051 -203.982 -8.53051 -12274.3 -44.9289 -213.944 -40.8907 -13526.9 GPRESSURE: 3611400 730.102 88.2379 -215.277 24.7328 89.5584 33.5513 36.8195 -89.7607 -1325.81 PRESSAVG: 3611400 851.024 -109.411 35.2192 -109.411 267.158 18.8823 29.7058 22.6755 -1043.96 GPRESSAVG: 3611400 845.291 -103.767 27.6131 -106.453 277.051 16.9655 33.5523 26.2814 -1050.06 ENERGY: 3611400 6446.2164 12221.2923 4994.6557 253.9124 -113413.0358 1261.5339 0.9822 0.0000 35287.3501 -52947.0928 309.1658 -88234.4428 -52760.8938 309.1440 -12396.8034 -168.7173 455543.6130 24.7404 24.0939 SMD 3611500 -11.6228 -6.07421 -30.2687 0 0 -162.681 PRESSURE: 3611500 -11012.2 -132.804 -156.134 -132.804 -11547.8 20.35 -159.514 21.5845 -12707.6 GPRESSURE: 3611500 1202.68 87.6803 -31.0485 78.0249 672.332 -7.99765 46.4635 -44.5508 -619.378 PRESSAVG: 3611500 712.564 14.2626 10.1494 14.2626 444.404 19.2663 4.33947 25.7623 -1168 GPRESSAVG: 3611500 711.628 15.4333 26.2471 5.64092 444.649 26.1381 4.70978 35.1989 -1161.44 ENERGY: 3611500 6444.9174 12127.9932 4956.6597 244.2570 -113388.0979 1514.5823 0.8708 0.0000 35103.0534 -52995.7640 307.5511 -88098.8174 -52813.0631 309.9632 -11755.8668 418.5442 455430.0172 -3.6779 -1.7214 SMD 3611600 -11.6782 -5.74298 -30.5052 0 0 -80.879 PRESSURE: 3611600 -11551.6 -83.4703 -278.148 -83.4703 -11757.6 103.639 -271.504 100.22 -12591.8 GPRESSURE: 3611600 681.821 -63.6994 -159.582 -109.617 424.98 142.749 -99.8482 92.1851 -689.93 PRESSAVG: 3611600 527.722 -22.0207 7.85092 -22.0207 473.745 22.8424 6.60215 20.7408 -1040.6 GPRESSAVG: 3611600 539.888 -29.9049 4.74811 -18.1316 477.396 21.6851 5.24924 21.7779 -1055.69 ENERGY: 3611600 6454.5620 12143.4130 4966.5939 259.0663 -113342.0569 1229.7922 0.8877 0.0000 35211.2122 -53076.5296 308.4987 -88287.7419 -52887.7448 309.0562 -11967.0193 138.9573 456133.8448 -13.0445 -12.8017 SMD 3611700 -11.8099 -5.45124 -30.6676 0 0 -24.8098 PRESSURE: 3611700 -11729.2 9.18574 58.3414 9.18574 -11875.1 222.77 63.3122 219.106 -12836.6 GPRESSURE: 3611700 805.791 26.7743 -2.63257 23.632 639.278 81.1975 76.2081 284.547 -652.551 PRESSAVG: 3611700 633.715 -13.046 -3.04452 -13.046 416.379 97.3921 2.29817 95.8343 -1048.16 GPRESSAVG: 3611700 636.621 2.03266 -13.6556 -17.6046 408.245 91.1276 -4.77105 85.3289 -1033.89 ENERGY: 3611700 6432.8222 12222.0065 5021.3326 244.2346 -113713.1640 1467.3133 0.5922 0.0000 35271.9338 -53052.9289 309.0307 -88324.8627 -52868.1405 309.4592 -12146.9531 264.1727 455123.2836 0.6434 3.6571 SMD 3611800 -11.9838 -5.74386 -30.4061 0 0 -116.003 PRESSURE: 3611800 -11449.5 -109.648 502.18 -109.648 -12028.8 -226.656 503.061 -230.753 -12959.4 GPRESSURE: 3611800 842.724 -38.7796 281.808 84.6875 528.992 58.4303 390.116 49.556 -819.117 PRESSAVG: 3611800 587.332 -135.36 -3.10208 -135.36 458.897 -24.9758 -1.7289 -30.4807 -1060.09 GPRESSAVG: 3611800 573.489 -141.493 -10.1228 -126.923 468 -23.9054 13.0609 -9.98355 -1059.08 ENERGY: 3611800 6358.2799 12232.2704 4986.4176 230.5887 -113329.1876 1431.1646 0.7591 0.0000 35074.0481 -53015.6592 307.2970 -88089.7073 -52822.3421 309.3526 -12145.9219 184.1995 455230.2406 -4.6213 -5.8631 SMD 3611900 -11.8336 -5.1713 -30.4799 0 0 -90.7198 PRESSURE: 3611900 -11979.6 -195.46 575.322 -195.46 -12210.9 127.581 574.257 118.822 -13026.9 GPRESSURE: 3611900 355.59 -186.863 389.517 -98.5453 307.09 108.815 415.531 131.261 -1009.67 PRESSAVG: 3611900 709.292 -114.07 -66.6668 -114.07 320.484 15.0775 -64.6507 10.9102 -967.843 GPRESSAVG: 3611900 714.131 -117.465 -51.1923 -126.312 323.379 26.9081 -62.1904 -7.9056 -977.839 ENERGY: 3611900 6428.5484 12250.3580 5011.4367 235.0865 -113192.7321 1122.2177 0.5219 0.0000 35107.7297 -53036.8331 307.5921 -88144.5628 -52850.4388 308.2661 -12405.7860 -115.6619 456010.5218 20.6443 19.8903 SMD 3612000 -11.9143 -5.19092 -30.4198 0 0 -111.923 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3612000 -12017.1 -227.144 467.896 -227.144 -12044.4 -13.9469 468.049 -15.9395 -13191 GPRESSURE: 3612000 288.885 -165.329 337.366 -156.611 283.175 60.1149 356.467 -15.3518 -1180.32 PRESSAVG: 3612000 658.191 -118.442 114.687 -118.442 319.677 -43.0366 113.198 -45.3629 -1010.07 GPRESSAVG: 3612000 658.983 -108.195 112.278 -118.288 308.032 -39.5362 98.992 -50.3153 -1007.06 TIMING: 3612000 CPU: 54006, 0.0229914/step Wall: 54006, 0.0229914/step, 23.2915 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3612000 6409.7739 12301.6330 5028.4527 226.5651 -113266.4951 1163.3906 0.4533 0.0000 35186.4781 -52949.7485 308.2820 -88136.2266 -52766.1239 309.1932 -12417.5167 -202.7531 456306.6904 -10.7325 -13.3491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3612000 WRITING COORDINATES TO DCD FILE AT STEP 3612000 WRITING COORDINATES TO RESTART FILE AT STEP 3612000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3612000 FINISHED WRITING RESTART VELOCITIES SMD 3612100 -11.8883 -5.58948 -30.4999 0 0 -84.4619 PRESSURE: 3612100 -11783.5 -513.057 -43.5372 -513.057 -11463 227.162 -38.9917 224.335 -13197.1 GPRESSURE: 3612100 554.589 -179.242 -148.723 -289.704 550.928 98.3844 -6.409 229.443 -1130.99 PRESSAVG: 3612100 559.051 -35.3812 70.2277 -35.3812 491.626 35.1666 71.3831 32.0346 -1086.45 GPRESSAVG: 3612100 557.024 -44.4972 73.7786 -30.0537 488.342 32.7335 83.1783 38.1173 -1081.7 ENERGY: 3612100 6388.0415 12391.7004 4953.6450 243.8009 -113191.2328 1024.4731 0.6235 0.0000 35159.1224 -53029.8261 308.0424 -88188.9485 -52843.1245 309.2232 -12147.8642 -8.4913 455227.3888 -11.9256 -12.1123 SMD 3612200 -11.9521 -5.25573 -30.2335 0 0 -177.337 PRESSURE: 3612200 -11435.3 -34.691 -362.549 -34.691 -11993.9 -62.0367 -364.16 -87.2672 -12692.8 GPRESSURE: 3612200 439.147 -158.248 -331.16 -100.951 326.233 -102.876 -181.5 -68.4409 -686.634 PRESSAVG: 3612200 560.003 -74.7297 -25.8236 -74.7297 469.773 -52.4449 -24.4412 -64.3061 -1036.91 GPRESSAVG: 3612200 559.154 -78.8832 -29.7138 -74.518 476.187 -56.4959 -25.4701 -60.8273 -1035.49 ENERGY: 3612200 6407.9426 12310.1187 5072.8550 279.6154 -113149.7998 1044.5288 1.4422 0.0000 35028.8976 -53004.3995 306.9014 -88033.2971 -52824.2423 308.4961 -12040.6482 26.2486 455283.1218 -2.3768 -0.0503 SMD 3612300 -12.3848 -5.19746 -30.2798 0 0 -161.625 PRESSURE: 3612300 -12266.1 140.066 -156.121 140.066 -12144.2 -377.592 -154.053 -403.357 -13358.5 GPRESSURE: 3612300 107.557 25.2985 77.8793 -142.892 156.149 -305.543 51.393 -308.823 -1378.47 PRESSAVG: 3612300 468.084 -63.2973 5.43297 -63.2973 524.73 36.3791 6.6955 11.0679 -1020.5 GPRESSAVG: 3612300 470.449 -52.6881 6.17055 -67.8924 522.822 37.6133 -3.73921 -0.122306 -1025.67 ENERGY: 3612300 6457.2822 12142.6102 5024.7281 257.8955 -113397.6718 1086.4560 1.8844 0.0000 35279.6719 -53147.1436 309.0985 -88426.8154 -52956.9973 308.1556 -12589.6066 -371.5878 456191.5386 -9.2302 -10.7984 SMD 3612400 -12.3322 -5.16239 -30.5382 0 0 -72.1993 PRESSURE: 3612400 -11317.9 -239.718 -314.287 -239.718 -12001 -1.07193 -305.276 -17.4539 -13237.7 GPRESSURE: 3612400 979.75 -127.065 6.87326 -225.329 372.354 -42.5901 -9.73003 131.391 -986.284 PRESSAVG: 3612400 565.587 -49.73 25.7632 -49.73 466.394 -22.5392 29.8717 -45.9622 -1081.4 GPRESSAVG: 3612400 567.748 -52.8309 39.3927 -35.6475 468.119 -22.0528 39.0052 -31.8659 -1077.51 ENERGY: 3612400 6337.3603 12170.6500 5031.6975 266.9571 -113454.4141 1316.1203 1.5623 0.0000 35137.7042 -53192.3624 307.8547 -88330.0666 -53004.5121 309.0155 -12185.5259 121.9401 455497.8227 -16.4725 -13.8808 SMD 3612500 -11.9417 -4.97342 -30.5791 0 0 -58.3168 PRESSURE: 3612500 -11582.6 -64.3827 117.66 -64.3827 -12117.7 -219.454 132.574 -223.366 -13478.7 GPRESSURE: 3612500 620.566 -1.60878 -151.051 178.201 22.3662 -293.463 -6.23415 -80.4556 -1345.94 PRESSAVG: 3612500 747.018 -68.53 74.8728 -68.53 477.085 -17.1421 90.7233 -27.9175 -1230.28 GPRESSAVG: 3612500 741.104 -71.0708 55.7685 -61.5733 466.68 -27.5088 88.1637 -27.5611 -1220.33 ENERGY: 3612500 6456.8968 12225.9696 5018.8611 261.6698 -113384.7212 1028.3755 1.6429 0.0000 35289.7538 -53101.5517 309.1869 -88391.3055 -52918.2638 308.8294 -12392.9964 -234.3363 455409.3565 -2.0600 -4.1804 SMD 3612600 -12.1865 -5.54175 -30.6259 0 0 -42.425 PRESSURE: 3612600 -11504.7 -499.588 223.86 -499.588 -11087 -70.5904 231 -75.152 -13055.3 GPRESSURE: 3612600 572.664 -202.216 156.269 -286.898 812.021 18.6995 -8.73548 -163.382 -1003.66 PRESSAVG: 3612600 645.134 -156.873 -25.8188 -156.873 434.797 -15.0085 -16.0497 -19.7132 -1089.15 GPRESSAVG: 3612600 643.455 -154.124 -34.4123 -173.74 442.008 -4.94736 -20.7956 -28.8076 -1094.99 ENERGY: 3612600 6449.1260 12214.2364 5072.7950 265.2135 -113640.4262 1339.8024 0.5654 0.0000 35107.4990 -53191.1886 307.5901 -88298.6876 -53006.4508 309.2819 -11882.3664 127.0078 454656.9954 -3.0719 -3.1762 SMD 3612700 -11.9126 -5.02755 -29.9806 0 0 -266.925 PRESSURE: 3612700 -11255.2 -119.283 -83.9972 -119.283 -11328.6 109.972 -74.0019 89.2796 -13274.3 GPRESSURE: 3612700 709.536 0.100399 -200.942 -3.9925 541.863 284.799 -174.47 101.884 -871.282 PRESSAVG: 3612700 654.675 -145.791 -55.326 -145.791 462.76 -24.6342 -46.4111 -37.6272 -1116.53 GPRESSAVG: 3612700 661.09 -142.059 -36.8182 -144.129 461.585 -21.9968 -47.2744 -22.8515 -1111.15 ENERGY: 3612700 6381.7230 12214.5381 5058.5886 237.9982 -113474.3820 1156.5381 1.9443 0.0000 35203.2670 -53219.7848 308.4291 -88423.0518 -53037.0857 308.6476 -11952.6898 126.7056 455819.4155 0.3022 3.8415 SMD 3612800 -12.0436 -5.32682 -30.7259 0 0 -8.36401 PRESSURE: 3612800 -11226.5 -392.461 238.357 -392.461 -11410.6 -42.015 242.278 -60.3374 -13361.3 GPRESSURE: 3612800 990.915 -151.549 -31.2205 -205.075 711.482 -61.0564 237.721 179.935 -994.614 PRESSAVG: 3612800 537.339 -31.4479 176.753 -31.4479 510.516 76.8821 185.036 54.3907 -1041.33 GPRESSAVG: 3612800 538.538 -41.1403 163.434 -30.4371 512.905 82.5018 190.647 42.1505 -1046.8 ENERGY: 3612800 6341.1576 12237.3758 5058.7917 264.7458 -113603.8546 1390.4316 2.4779 0.0000 35149.6033 -53159.2709 307.9590 -88308.8742 -52973.7630 308.2413 -11999.4557 235.9279 454479.2078 2.1748 1.5473 SMD 3612900 -11.9197 -5.29807 -30.603 0 0 -51.3994 PRESSURE: 3612900 -12334.5 -302.316 50.3858 -302.316 -12062.8 344.758 56.9792 329.214 -13783.5 GPRESSURE: 3612900 354.272 -119.897 2.17233 -174.619 200.644 274.342 -33.4287 206.271 -1561.15 PRESSAVG: 3612900 660.921 10.5361 11.5289 10.5361 513.508 94.2455 15.9909 75.5107 -1150.99 GPRESSAVG: 3612900 667.11 15.7998 15.4842 14.0972 512.529 76.8274 11.8062 76.5675 -1152.3 ENERGY: 3612900 6457.5810 12384.7374 5077.9929 260.8467 -113354.5179 1023.3139 1.6667 0.0000 35029.1466 -53119.2327 306.9036 -88148.3793 -52935.8242 309.1594 -12726.9394 -335.4098 454784.3607 7.8124 9.1136 SMD 3613000 -12.3021 -5.40608 -30.0433 0 0 -246.182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3613000 -12280.1 -135.357 91.2637 -135.357 -12360.4 152.541 102.457 136.494 -13584 GPRESSURE: 3613000 59.2969 -0.0260264 3.04231 -239.129 157.638 169.207 149.423 63.1441 -1289.22 PRESSAVG: 3613000 643.698 -18.2251 25.6514 -18.2251 496.869 175.023 32.735 158.062 -1175.53 GPRESSAVG: 3613000 638.13 -16.7778 26.371 -21.5741 503.876 183.873 32.6635 155.408 -1172.01 TIMING: 3613000 CPU: 54028.8, 0.0228989/step Wall: 54028.8, 0.0228989/step, 23.1915 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3613000 6448.4593 12185.9607 5046.0487 259.7433 -113201.9377 1004.9478 1.7926 0.0000 35137.2637 -53117.7217 307.8509 -88254.9854 -52931.0301 308.8535 -12741.4671 -357.4280 455244.2175 -11.6532 -10.0024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3613000 WRITING COORDINATES TO DCD FILE AT STEP 3613000 WRITING COORDINATES TO RESTART FILE AT STEP 3613000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3613000 FINISHED WRITING RESTART VELOCITIES SMD 3613100 -12.6861 -5.35207 -30.4889 0 0 -91.7551 PRESSURE: 3613100 -11762.7 -336.672 -149.132 -336.672 -11375.1 29.2678 -144.197 12.5415 -13101.3 GPRESSURE: 3613100 711.103 -233.946 -12.9439 -136.941 980.897 228.19 -131.529 -54.4693 -610.471 PRESSAVG: 3613100 608.6 -105.963 33.4348 -105.963 537.525 -17.3961 41.9216 -33.7628 -1128.11 GPRESSAVG: 3613100 600.827 -106.734 33.7078 -104.663 527.707 -13.5799 49.533 -36.3809 -1133.39 ENERGY: 3613100 6403.7780 12072.7508 5010.7275 265.4477 -113613.9133 1412.5055 1.3467 0.0000 35269.5172 -53177.8400 309.0096 -88447.3573 -52989.6200 308.7499 -12079.6939 360.5097 454460.3701 6.0042 -1.6174 SMD 3613200 -11.9426 -5.52481 -30.25 0 0 -175.102 PRESSURE: 3613200 -11616.4 -355.28 155.198 -355.28 -11730.2 -23.546 155.985 -46.9609 -13074.7 GPRESSURE: 3613200 684.953 -95.9899 1.34605 -96.2336 467.758 -22.1373 241.646 -15.065 -1131.3 PRESSAVG: 3613200 664.197 -104.496 37.8258 -104.496 440.945 85.0173 42.8657 67.0467 -1149.34 GPRESSAVG: 3613200 664.262 -110.518 40.673 -106.557 449.487 68.866 32.9516 75.1341 -1151.85 ENERGY: 3613200 6319.2590 12266.9999 5120.5292 262.6204 -113372.3481 1201.0984 2.8725 0.0000 35035.1139 -53163.8546 306.9559 -88198.9685 -52984.6968 308.7905 -12140.4426 7.1387 455068.1891 -14.7328 -12.7017 SMD 3613300 -11.9629 -5.84263 -30.3085 0 0 -155.103 PRESSURE: 3613300 -12008.8 -258.756 -88.9135 -258.756 -12032.6 -32.6034 -84.4896 -55.5251 -13351.5 GPRESSURE: 3613300 426.708 -67.8835 -94.2496 5.48804 -19.2861 -58.598 -106.835 -123.503 -1376.87 PRESSAVG: 3613300 645.572 -221.214 63.2586 -221.214 443.393 31.1535 65.1314 7.66064 -1043.94 GPRESSAVG: 3613300 652.218 -208.695 59.1336 -226.002 438.908 39.407 72.1562 14.7481 -1037.46 ENERGY: 3613300 6424.2105 12166.2637 5126.4505 247.0908 -113535.5004 1145.8346 2.0508 0.0000 35250.5989 -53173.0005 308.8438 -88423.5994 -52985.3595 308.7705 -12464.2720 -323.1490 455371.9260 15.0075 17.8887 SMD 3613400 -12.1828 -5.49733 -30.6288 0 0 -44.1716 PRESSURE: 3613400 -11515.3 -391.414 129.899 -391.414 -11697.4 179.583 130.613 162.2 -12930.3 GPRESSURE: 3613400 653.183 -187.898 48.3534 -28.9959 553.662 179.956 129.984 248.224 -913.774 PRESSAVG: 3613400 692.482 -103.074 35.0394 -103.074 443.802 39.1453 36.9031 18.9057 -1137.14 GPRESSAVG: 3613400 693.063 -104.729 41.1505 -100.299 442.643 45.1456 35.3743 15.4672 -1137.07 ENERGY: 3613400 6332.3873 12219.6390 5081.3080 261.3510 -113414.7704 1186.3758 0.6728 0.0000 35151.2004 -53181.8362 307.9730 -88333.0366 -52986.9059 308.4795 -12047.6447 97.6905 455543.9251 -0.2865 -0.4533 SMD 3613500 -12.0155 -5.46317 -30.0928 0 0 -230.749 PRESSURE: 3613500 -11108 -323.631 18.6747 -323.631 -11711.6 157.175 18.2414 138.041 -12324.5 GPRESSURE: 3613500 1138.88 -116.677 106.052 -147.011 935.295 192.679 -211.503 51.4544 -253.969 PRESSAVG: 3613500 735.946 -62.9577 50.2994 -62.9577 419.534 73.593 48.371 54.5207 -1078.57 GPRESSAVG: 3613500 735.093 -80.0114 51.8569 -56.7782 421.865 69.8629 48.6533 43.9315 -1077.97 ENERGY: 3613500 6321.5130 12155.3130 5048.6064 268.0048 -113699.5023 1376.8536 0.8390 0.0000 35402.9651 -53125.4074 310.1788 -88528.3724 -52935.1549 308.8541 -11714.7020 606.7353 454293.2906 25.6379 26.3295 SMD 3613600 -12.1549 -5.5783 -30.5235 0 0 -81.4622 PRESSURE: 3613600 -12201.5 -23.3404 -224.462 -23.3404 -12535 264.892 -216.104 255.42 -13015.3 GPRESSURE: 3613600 -23.7711 40.2773 -47.2088 161.43 -61.5469 192.26 -218.827 200.019 -1041.35 PRESSAVG: 3613600 561.858 -14.7566 -19.4218 -14.7566 404.938 186.484 -14.0767 173.7 -1011.27 GPRESSAVG: 3613600 564.088 -14.1878 -12.1593 -26.9999 411.186 186.949 -22.0468 182.448 -1015.99 ENERGY: 3613600 6396.0843 12288.2790 5057.8340 246.8577 -113479.6609 1124.3601 1.1616 0.0000 35345.1378 -53019.9464 309.6721 -88365.0842 -52830.3283 309.6087 -12583.9465 -375.5570 457016.2148 -14.8262 -13.5729 SMD 3613700 -11.423 -5.41457 -30.4359 0 0 -112.227 PRESSURE: 3613700 -11501.4 -176.868 -439.159 -176.868 -12395.6 40.1389 -431.634 31.8172 -12976.4 GPRESSURE: 3613700 922.976 0.730221 -338.578 -207.443 163.995 107.958 -387.607 261.498 -672.332 PRESSAVG: 3613700 671.856 52.038 47.1917 52.038 384.711 145.542 54.3384 139.78 -905.807 GPRESSAVG: 3613700 668.631 57.222 35.111 50.3399 380.676 144.759 48.6111 143.008 -908.792 ENERGY: 3613700 6342.1961 12279.7459 5100.4855 249.5439 -113429.6104 1158.1676 1.4128 0.0000 35218.8326 -53079.2258 308.5655 -88298.0584 -52892.7970 308.9473 -12291.1164 138.2131 456245.5971 50.2534 46.8385 SMD 3613800 -11.9503 -5.46488 -30.5153 0 0 -84.9996 PRESSURE: 3613800 -11526 83.579 -302.164 83.579 -12279.6 91.8394 -297.708 82.4373 -13002.7 GPRESSURE: 3613800 682.828 79.3977 -393.038 -42.1992 185.294 182.335 -19.3405 139.455 -934.47 PRESSAVG: 3613800 622.786 -7.23028 -22.6926 -7.23028 179.625 27.2878 -18.8782 21.751 -865.3 GPRESSAVG: 3613800 621.078 -6.39172 -18.1928 10.2167 175.074 35.2253 -2.25155 18.1325 -866.576 ENERGY: 3613800 6354.6885 12336.2678 5037.0202 263.0235 -113117.6378 1019.2972 0.5239 0.0000 35038.9934 -53067.8231 306.9899 -88106.8165 -52876.6356 308.2841 -12269.4392 -22.1161 457807.2675 -20.9631 -23.4748 SMD 3613900 -11.7281 -5.5547 -30.1007 0 0 -229.397 PRESSURE: 3613900 -11648.8 156.058 81.0083 156.058 -10976.1 -24.6827 84.5869 -41.9333 -12917.9 GPRESSURE: 3613900 340.087 31.0979 36.4348 -132.55 811.21 2.45738 143.509 -116.329 -1069.9 PRESSAVG: 3613900 672.481 -56.3556 -6.00025 -56.3556 272.415 -28.1809 -2.53305 -42.207 -928.267 GPRESSAVG: 3613900 674.075 -53.6229 -15.6214 -72.425 269.831 -25.7622 -1.01322 -43.4641 -927.772 ENERGY: 3613900 6312.0195 12294.9687 5019.4973 258.5359 -113282.2041 1061.9127 2.0189 0.0000 35190.0114 -53143.2397 308.3130 -88333.2511 -52964.3507 308.5131 -11847.6050 27.1329 456535.4589 5.5429 5.3780 SMD 3614000 -11.4802 -5.80366 -30.6381 0 0 -43.0581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3614000 -11252 210.22 50.8766 210.22 -11563.8 -77.4259 53.5477 -91.1885 -13434.5 GPRESSURE: 3614000 669.584 4.68553 122.342 19.4283 321.282 78.392 84.826 49.6639 -1504.28 PRESSAVG: 3614000 715.261 -27.1288 127.549 -27.1288 343.103 118.542 130.291 105.153 -1091.93 GPRESSAVG: 3614000 704.497 -33.8708 132.441 -21.2082 357.066 102.001 122.736 94.5138 -1088.16 TIMING: 3614000 CPU: 54051.8, 0.0229035/step Wall: 54051.8, 0.0229035/step, 23.1898 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3614000 6278.7745 12195.8042 5058.5365 258.2692 -113329.2284 1204.9197 2.2019 0.0000 35234.0008 -53096.7216 308.6984 -88330.7224 -52906.6502 308.7612 -12083.4592 -171.1388 456531.2965 -11.1878 -8.8652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3614000 WRITING COORDINATES TO DCD FILE AT STEP 3614000 WRITING COORDINATES TO RESTART FILE AT STEP 3614000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3614000 FINISHED WRITING RESTART VELOCITIES SMD 3614100 -11.5793 -5.41159 -30.6911 0 0 -24.9829 PRESSURE: 3614100 -11129.3 -205.738 17.576 -205.738 -11584.6 -97.2774 24.2537 -98.8373 -12821.3 GPRESSURE: 3614100 1150.07 -90.062 29.6836 -251.522 460.889 136.138 43.6418 -78.5518 -731.436 PRESSAVG: 3614100 765.271 56.2985 54.5231 56.2985 282.724 -54.7586 59.693 -63.0876 -1044.98 GPRESSAVG: 3614100 778.906 57.7623 59.0591 63.9843 276.965 -60.7945 56.7593 -49.4628 -1037.27 ENERGY: 3614100 6283.4568 12358.8119 5030.3232 276.9021 -113563.6942 1316.8431 1.8656 0.0000 35268.7617 -53026.7299 309.0030 -88295.4916 -52831.7327 308.6518 -11845.0547 293.1735 456507.2080 1.0036 6.2018 SMD 3614200 -12.056 -5.33904 -30.4216 0 0 -118.96 PRESSURE: 3614200 -12048.9 -262.765 189.33 -262.765 -11733.3 48.0974 194.89 56.3757 -13606.8 GPRESSURE: 3614200 175.995 -94.6209 151.784 -238.482 423.435 -147.844 314.686 -121.503 -1598.26 PRESSAVG: 3614200 578.551 -53.4392 67.509 -53.4392 346.233 -29.2663 72.7624 -29.0814 -956.602 GPRESSAVG: 3614200 580.936 -62.519 73.1507 -60.4481 345.437 -23.9843 76.0091 -24.53 -965.718 ENERGY: 3614200 6330.9922 12250.0268 5033.6669 246.1220 -113377.7041 1311.4820 1.4970 0.0000 35239.5238 -52964.3935 308.7468 -88203.9172 -52780.0300 309.1027 -12463.0246 -332.9443 457637.7241 -10.6060 -13.1149 SMD 3614300 -12.0099 -5.652 -30.155 0 0 -211.921 PRESSURE: 3614300 -11863.1 -87.8811 -7.87445 -87.8811 -11833 240.506 -2.68078 233.015 -13755.3 GPRESSURE: 3614300 308.541 -21.19 37.0838 142.422 559.522 74.4216 -132.12 30.43 -1478.83 PRESSAVG: 3614300 700.62 -41.4026 81.223 -41.4026 527.27 -94.6141 86.0329 -93.2595 -1245.57 GPRESSAVG: 3614300 689.724 -32.0864 72.4905 -40.9723 528.449 -92.0463 75.1915 -102.716 -1243.89 ENERGY: 3614300 6462.2313 12309.6993 5026.5556 262.6965 -113211.5324 1183.0865 1.2801 0.0000 35040.4964 -52925.4866 307.0030 -87965.9830 -52735.5733 309.1132 -12483.7683 -203.5888 457559.1553 -5.8921 -8.5739 SMD 3614400 -11.5753 -5.57576 -30.7135 0 0 -18.2222 PRESSURE: 3614400 -11486.2 -72.853 184.133 -72.853 -11568.3 -141.915 191.62 -155.323 -13202.3 GPRESSURE: 3614400 720.567 -143.553 229.081 52.1604 509.063 -95.0965 138.932 -136.323 -1095.57 PRESSAVG: 3614400 666.38 -56.1312 148.752 -56.1312 417.456 -102.378 155.772 -110.174 -1041.84 GPRESSAVG: 3614400 670.261 -57.2766 155.943 -36.2502 410.829 -96.1756 170.557 -101.461 -1041.59 ENERGY: 3614400 6241.0788 12149.8052 5045.3455 242.9453 -113280.1929 1152.4623 2.2026 0.0000 35513.9971 -52932.3561 311.1516 -88446.3532 -52741.9837 309.3435 -12085.6243 44.6874 457538.0940 13.9978 13.1652 SMD 3614500 -11.7499 -5.43554 -30.7201 0 0 -16.28 PRESSURE: 3614500 -11580.3 -302.627 92.7821 -302.627 -11790.3 -184.318 95.7088 -194.477 -13359.6 GPRESSURE: 3614500 713.789 -77.6521 175.481 -85.806 258.678 -194.624 317.912 -131.854 -1265.7 PRESSAVG: 3614500 637.845 -24.3087 160.099 -24.3087 307.203 10.9089 163.467 -4.86271 -1014.99 GPRESSAVG: 3614500 636.873 -21.7904 160.438 -42.0844 305.36 8.87842 162.018 -8.72621 -1013.28 ENERGY: 3614500 6279.6707 12332.9863 5071.0086 244.1917 -113237.2542 1236.1194 2.1915 0.0000 35182.3706 -52888.7154 308.2460 -88071.0859 -52701.0620 309.5698 -12243.3976 -97.7429 456365.1333 -23.3148 -23.6807 SMD 3614600 -11.255 -5.65899 -30.5755 0 0 -66.8618 PRESSURE: 3614600 -11611.5 -98.7377 -220.312 -98.7377 -11402.8 -252.38 -216.232 -267.52 -12830 GPRESSURE: 3614600 235.055 46.2852 -42.1696 119.957 322.262 -148.175 48.6863 55.6209 -1147.25 PRESSAVG: 3614600 617.777 -94.4766 -11.1166 -94.4766 391.197 -106.532 -10.3244 -116.675 -1015.32 GPRESSAVG: 3614600 617.565 -100.611 -15.9838 -100.951 410.153 -98.1094 -7.27698 -110.669 -1019.35 ENERGY: 3614600 6348.8576 12331.9496 5063.5344 241.3020 -113186.2740 1120.0867 2.9256 0.0000 35055.6619 -53021.9562 307.1359 -88077.6181 -52836.6707 308.8054 -11948.1110 -196.6442 456838.0811 -2.1144 2.7899 SMD 3614700 -11.4981 -5.382 -30.532 0 0 -82.3352 PRESSURE: 3614700 -11305.6 -378.487 -232.401 -378.487 -11935.4 -590.191 -232.305 -607.46 -13548.8 GPRESSURE: 3614700 686.979 -193.631 -215.676 -214.678 213.429 -500.311 -48.6034 -536.883 -1562.02 PRESSAVG: 3614700 686.299 -68.2084 -4.43162 -68.2084 397.469 -122.649 -4.38622 -137.221 -1077.95 GPRESSAVG: 3614700 688.971 -49.8202 -0.0420563 -61.6538 394.954 -127.816 -12.8412 -154.4 -1076.41 ENERGY: 3614700 6372.9694 12289.9793 5054.7579 247.1432 -113333.0151 1221.2610 2.8145 0.0000 35183.3897 -52960.7001 308.2550 -88144.0898 -52779.1735 307.8248 -12263.2748 -220.5373 456227.7487 1.9394 2.5033 SMD 3614800 -11.7689 -5.44632 -30.4761 0 0 -102.09 PRESSURE: 3614800 -11615.5 377.692 -67.133 377.692 -11892 -353.529 -56.9759 -365.579 -13547.1 GPRESSURE: 3614800 794.442 -46.9624 -22.1693 76.2662 400.448 -278.396 50.1418 -165.8 -1374.45 PRESSAVG: 3614800 748.908 -3.11127 8.40202 -3.11127 325.072 -103.273 14.608 -113.867 -1151.53 GPRESSAVG: 3614800 748.43 -16.6291 2.45186 -12.5668 316.862 -99.587 18.3932 -108.229 -1150.64 ENERGY: 3614800 6437.9426 12216.1743 5035.8095 234.8712 -113205.5254 1086.6532 1.9807 0.0000 35193.8193 -52998.2747 308.3464 -88192.0940 -52813.0785 309.5221 -12351.5213 -59.8544 455696.8537 -25.8494 -28.4494 SMD 3614900 -11.6702 -5.6417 -30.52 0 0 -87.2099 PRESSURE: 3614900 -11496.5 18.3012 -217.71 18.3012 -11810.3 -106.496 -218.934 -119.163 -13455.6 GPRESSURE: 3614900 720.211 99.8002 -122.036 25.0698 385.563 64.1514 -23.2523 -2.13386 -1192.36 PRESSAVG: 3614900 842.496 -60.9447 115.893 -60.9447 326.419 -98.7046 122.853 -113.868 -1134.17 GPRESSAVG: 3614900 841.669 -52.1261 125.155 -56.5998 316.91 -108.237 119.754 -116.503 -1136.43 ENERGY: 3614900 6421.8086 12142.2075 5050.4336 232.1045 -113061.7295 1042.9255 1.4170 0.0000 35261.7205 -52909.1124 308.9413 -88170.8329 -52721.6809 308.9398 -12254.1338 -28.8612 455589.3798 11.5825 7.3818 SMD 3615000 -11.57 -5.64338 -30.3608 0 0 -142.851 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3615000 -11534.3 -410.932 364.013 -410.932 -12219.6 -23.7465 370.037 -37.9779 -13684.5 GPRESSURE: 3615000 492.119 -308.071 157.708 -406.285 9.61351 81.9667 376.261 22.8845 -1554.21 PRESSAVG: 3615000 766.818 -80.1254 98.04 -80.1254 378.857 -77.0852 98.9388 -89.1735 -1187.32 GPRESSAVG: 3615000 764.468 -73.1146 98.8241 -78.7728 386.306 -89.7637 98.0763 -72.851 -1184.61 TIMING: 3615000 CPU: 54074.6, 0.022813/step Wall: 54074.6, 0.022813/step, 23.0918 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3615000 6448.0313 12064.1823 5022.2701 237.0304 -113418.5772 1289.1497 1.3620 0.0000 35358.0180 -52998.5334 309.7850 -88356.5514 -52812.5114 309.4762 -12479.4503 -350.8275 454952.1354 -13.8824 -11.2779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3615000 WRITING COORDINATES TO DCD FILE AT STEP 3615000 WRITING COORDINATES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART VELOCITIES SMD 3615100 -12.0055 -5.52355 -30.6103 0 0 -56.5269 PRESSURE: 3615100 -11000 -48.2113 131.675 -48.2113 -11419.3 -245.067 134.314 -261.759 -13332.2 GPRESSURE: 3615100 1069.74 91.7181 155.894 -221.571 782.204 -85.2703 114.904 -59.9987 -930.218 PRESSAVG: 3615100 750.789 -140.425 60.0442 -140.425 392.179 -50.8424 64.6043 -64.3693 -1177.43 GPRESSAVG: 3615100 749.608 -158.783 43.3346 -136.796 395.371 -24.6253 61.7223 -77.3744 -1175.88 ENERGY: 3615100 6357.8747 12015.6499 5081.0231 264.2830 -113460.7986 1311.5905 1.6576 0.0000 35292.4924 -53136.2274 309.2109 -88428.7198 -52946.7584 308.6771 -11917.1701 307.2432 454673.6341 -11.4890 -10.3015 SMD 3615200 -11.8853 -5.08293 -30.5522 0 0 -77.0376 PRESSURE: 3615200 -11417.3 -407.237 -49.3524 -407.237 -11686.1 -88.7556 -51.7795 -104.598 -13195.5 GPRESSURE: 3615200 916.753 -347.983 373.644 -297.04 481.943 -153.221 71.7496 -82.8502 -967.899 PRESSAVG: 3615200 716.402 -115.794 74.6457 -115.794 394.889 -12.5395 75.8875 -28.0711 -1082.27 GPRESSAVG: 3615200 726.507 -116.049 88.578 -111.37 398.303 -23.1625 74.5791 -24.0999 -1089.46 ENERGY: 3615200 6350.4271 12269.5533 5082.0718 264.9957 -113453.5112 1284.0340 1.3716 0.0000 35058.6637 -53142.3940 307.1622 -88201.0576 -52958.4710 308.9658 -12099.6364 143.5989 455387.3936 9.6739 11.7819 LDB: ============= START OF LOAD BALANCING ============== 54086.7 LDB: ============== END OF LOAD BALANCING =============== 54086.7 SMD 3615300 -12.0234 -5.2273 -30.2485 0 0 -182.908 PRESSURE: 3615300 -12143.5 -119.12 36.7651 -119.12 -12129.5 -373.604 34.4623 -391.81 -13328.7 GPRESSURE: 3615300 486.331 29.764 186.928 -141.896 340.794 -281.948 123.478 -424.964 -974.334 PRESSAVG: 3615300 717.757 -207.833 -14.2623 -207.833 339.573 32.8065 -18.846 16.2233 -1139.99 GPRESSAVG: 3615300 722.158 -208.98 -9.64002 -216.945 337.148 36.3688 -11.9276 9.0174 -1128.81 ENERGY: 3615300 6494.9945 12194.3578 5002.0139 243.5270 -113528.6410 1382.1181 1.6004 0.0000 35058.5710 -53151.4583 307.1614 -88210.0293 -52976.1177 308.3682 -12533.8842 -49.0696 454323.0802 -27.5545 -23.1694 LDB: ============= START OF LOAD BALANCING ============== 54089 LDB: TIME 54089 LOAD: AVG 1.50754 MAX 1.54577 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22345 LDB: TIME 54089 LOAD: AVG 1.50754 MAX 1.54577 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22345 LDB: ============== END OF LOAD BALANCING =============== 54089 SMD 3615400 -12.1993 -5.02702 -30.372 0 0 -140.332 PRESSURE: 3615400 -12283.3 -695.577 -146.478 -695.577 -12273.9 -319.638 -146.58 -335.207 -13409.9 GPRESSURE: 3615400 592.265 -426.215 -2.81749 -451.903 121.84 -212.993 83.2398 -188.705 -1021.04 PRESSAVG: 3615400 734.867 -221.418 -23.5385 -221.418 376.404 -26.306 -21.6535 -44.5171 -1106.09 GPRESSAVG: 3615400 729.902 -210.802 -41.1973 -219.199 368.27 -27.9066 -17.5942 -39.6083 -1110.33 ENERGY: 3615400 6415.2438 12146.2279 5084.9405 251.0172 -113060.7749 1026.5189 1.8031 0.0000 34966.5790 -53168.4445 306.3554 -88135.0234 -52990.7217 308.8397 -12655.6992 -102.3108 455855.6111 1.7285 -4.0531 SMD 3615500 -11.7703 -5.21931 -30.6358 0 0 -49.0545 PRESSURE: 3615500 -11997 -515.989 -669.873 -515.989 -12437.6 -116.293 -664.787 -133.031 -13300.5 GPRESSURE: 3615500 542.825 -157.055 -438.998 -287.466 173.319 54.5247 -359.899 47.9159 -1162.98 PRESSAVG: 3615500 591.065 -115.376 -34.6098 -115.376 410.303 -88.2161 -31.8753 -102.563 -1003.14 GPRESSAVG: 3615500 582.562 -129.471 -30.4645 -117.601 417.238 -78.6662 -29.815 -94.3814 -1011.63 ENERGY: 3615500 6297.9221 12251.4696 5050.5465 244.8511 -113113.5111 910.3563 1.8796 0.0000 35201.3346 -53155.1514 308.4122 -88356.4860 -52970.4487 308.0273 -12578.3758 -148.9449 455743.8345 -0.5916 -3.9449 SMD 3615600 -11.5077 -5.17624 -30.4737 0 0 -105.719 PRESSURE: 3615600 -11810.8 -539.014 16.816 -539.014 -11854 -62.5767 15.662 -67.9694 -13326 GPRESSURE: 3615600 593.057 -63.0914 5.52623 -213.152 434.245 -51.7628 113.927 -32.1086 -920.014 PRESSAVG: 3615600 667.979 -73.7333 58.81 -73.7333 313.394 -121.599 60.4786 -132.073 -1056.06 GPRESSAVG: 3615600 665.589 -74.782 57.158 -70.6748 307.83 -128.545 65.4745 -137.966 -1046.82 ENERGY: 3615600 6395.3325 12202.5437 5033.3237 238.0126 -113341.2228 1210.3482 1.0074 0.0000 35080.5871 -53180.0674 307.3543 -88260.6545 -53000.7602 307.4732 -12330.2827 35.7628 454664.1321 -24.8964 -24.4677 SMD 3615700 -11.9657 -5.45522 -30.2096 0 0 -197.795 PRESSURE: 3615700 -11698.8 9.79722 38.3074 9.79722 -11316.9 -332.454 36.7228 -351.368 -13223.8 GPRESSURE: 3615700 787.915 -11.2842 101.004 17.2008 713.359 12.7427 89.841 -87.2441 -1065.91 PRESSAVG: 3615700 625.613 -32.178 147.232 -32.178 418.237 -119.795 145.542 -132.286 -1106.4 GPRESSAVG: 3615700 631.915 -24.2851 151.639 -31.4663 415.653 -126.029 134.972 -132.099 -1106.08 ENERGY: 3615700 6431.6494 12271.9761 4980.6754 245.7401 -113146.6722 1172.4676 1.9896 0.0000 34817.5382 -53224.6359 305.0496 -88042.1740 -53046.7769 308.2650 -12079.8493 145.1218 454505.0950 -20.8490 -19.5041 SMD 3615800 -11.6943 -5.62764 -30.6458 0 0 -46.6243 PRESSURE: 3615800 -11177.9 -212.523 200.859 -212.523 -11173.9 -238.424 197.328 -247.207 -13125 GPRESSURE: 3615800 817.713 -156.033 162.506 -47.0899 470.11 -179.692 136.964 -79.4922 -1092.01 PRESSAVG: 3615800 659.695 -93.0422 180.126 -93.0422 470.255 -139.658 176.091 -153.439 -1078.31 GPRESSAVG: 3615800 659.008 -89.3239 183.472 -95.8473 466.685 -140.328 177.717 -147.054 -1081.92 ENERGY: 3615800 6393.0246 12143.8070 5073.2283 253.5072 -113407.8144 1214.8941 0.9147 0.0000 35139.0623 -53189.3762 307.8666 -88328.4385 -53004.9410 308.1852 -11825.6099 65.2716 454322.3399 17.2140 14.5910 SMD 3615900 -11.6518 -5.52141 -30.4642 0 0 -110.072 PRESSURE: 3615900 -11420.6 32.8953 16.8011 32.8953 -11376.9 -116.172 13.3949 -129.552 -13038 GPRESSURE: 3615900 605.686 89.8946 -130.037 -70.309 223.375 -218.247 67.3412 53.3424 -1300.75 PRESSAVG: 3615900 722.697 -90.5214 235.271 -90.5214 481.442 -104.358 228.851 -117.155 -1216.75 GPRESSAVG: 3615900 725.851 -97.9167 232.534 -78.2278 486.334 -106.71 231.119 -124.287 -1219.9 ENERGY: 3615900 6372.9820 12153.1423 5040.7509 238.9685 -113054.1171 1016.6048 0.7613 0.0000 35089.4418 -53141.4657 307.4319 -88230.9074 -52958.6240 308.1059 -11945.1746 -157.2312 455320.7709 -4.2045 -2.5715 SMD 3616000 -11.7879 -5.64446 -30.2087 0 0 -199.159 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3616000 -11428.3 -86.0935 73.0666 -86.0935 -11561.9 -103.49 76.8216 -127.888 -13310.3 GPRESSURE: 3616000 817.257 -288.484 13.1168 1.07276 465.479 -161.667 -98.3652 -79.7955 -1144.81 PRESSAVG: 3616000 757.775 40.586 58.3152 40.586 428.844 -114.01 58.3302 -133.07 -1144.89 GPRESSAVG: 3616000 757.757 47.0909 55.9502 32.7446 439.36 -107.124 59.722 -133.612 -1135.33 TIMING: 3616000 CPU: 54097.4, 0.0228474/step Wall: 54097.4, 0.0228474/step, 23.1203 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3616000 6369.1396 12331.5505 5003.8473 258.1691 -113450.9810 1226.2259 1.9514 0.0000 35193.0529 -53067.0443 308.3396 -88260.0972 -52878.1485 308.8100 -12100.1410 45.9761 454275.5406 13.9079 20.5944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3616000 WRITING COORDINATES TO DCD FILE AT STEP 3616000 WRITING COORDINATES TO RESTART FILE AT STEP 3616000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3616000 FINISHED WRITING RESTART VELOCITIES SMD 3616100 -12.0053 -5.64553 -30.2979 0 0 -168.529 PRESSURE: 3616100 -12066.2 -133.862 178.188 -133.862 -12143.9 -290.571 180.921 -307.608 -13941.2 GPRESSURE: 3616100 82.74 4.15535 102.068 -168.148 27.7426 -58.9152 26.3586 -100.682 -1419.66 PRESSAVG: 3616100 697.411 -152.858 144.862 -152.858 430.864 -38.9724 148.676 -57.5772 -1171.13 GPRESSAVG: 3616100 693.494 -154.203 148.33 -155.491 431.365 -42.8607 144.793 -57.2836 -1173.54 ENERGY: 3616100 6388.9457 12209.4843 5085.1119 270.8333 -113146.6996 956.9954 0.9293 0.0000 35082.3553 -53152.0443 307.3698 -88234.3996 -52969.6977 308.8453 -12717.1301 -436.3933 455812.8201 -14.2837 -16.2256 SMD 3616200 -11.6667 -5.52548 -30.4866 0 0 -103.299 PRESSURE: 3616200 -11564.9 -190.089 141.153 -190.089 -12271.7 -240.726 148.677 -259.136 -13530 GPRESSURE: 3616200 595.568 -372.993 22.1643 -218.851 374.54 -156.791 235.101 -57.7582 -1185.68 PRESSAVG: 3616200 663.706 -108.582 47.3606 -108.582 454.76 -78.6927 52.9013 -99.357 -1099.18 GPRESSAVG: 3616200 662.199 -104.709 44.4276 -113.456 446.515 -78.2978 54.5308 -103.01 -1098.14 ENERGY: 3616200 6314.3567 12192.1470 4980.3489 252.6048 -113178.0006 1192.8652 1.2359 0.0000 35114.6220 -53129.8202 307.6525 -88244.4422 -52939.3552 308.3081 -12455.5324 -71.8573 454676.5515 6.4270 3.5252 SMD 3616300 -12.3512 -5.24016 -30.4944 0 0 -100.958 PRESSURE: 3616300 -11080 108.678 210.784 108.678 -12481.4 -343.742 217.56 -358.297 -13275.1 GPRESSURE: 3616300 780.495 15.4744 183.093 -52.0429 487.001 -85.8047 143.213 -39.9929 -947.029 PRESSAVG: 3616300 712.826 -79.3639 108.959 -79.3639 553.085 -14.7942 115.945 -32.3686 -1132.49 GPRESSAVG: 3616300 714.252 -79.4858 106.727 -67.7863 558.18 -16.9218 115.232 -26.4632 -1133.45 ENERGY: 3616300 6319.4948 12165.1413 5044.3916 238.7067 -113420.1467 1191.4261 0.9770 0.0000 35350.5759 -53109.4334 309.7198 -88460.0093 -52921.6166 308.8376 -12278.8180 106.8224 454384.0925 44.4738 46.3267 SMD 3616400 -12.2303 -5.48672 -30.685 0 0 -35.0774 PRESSURE: 3616400 -10892.6 -449.207 110.108 -449.207 -11342.6 -383.129 114.201 -396.294 -12646.3 GPRESSURE: 3616400 1202.02 -377.087 254.508 -375.282 783.8 -159.338 321.757 -185.377 -541.914 PRESSAVG: 3616400 599.521 -34.2278 129.683 -34.2278 428.173 -100.672 137.605 -113.895 -1112.72 GPRESSAVG: 3616400 603.947 -49.1307 130.631 -39.2596 416.254 -91.7393 136.379 -118.41 -1113.46 ENERGY: 3616400 6290.3975 12210.9385 5058.2325 252.1684 -113301.9646 1261.6990 1.4509 0.0000 35199.1861 -53027.8918 308.3934 -88227.0778 -52843.5632 309.2204 -11627.1718 481.3016 454835.3100 -28.3427 -31.0854 SMD 3616500 -12.1562 -5.40528 -30.7635 0 0 -8.1511 PRESSURE: 3616500 -11383.7 -225.584 48.2511 -225.584 -11148.7 64.3344 37.9029 52.9052 -12760.7 GPRESSURE: 3616500 795.873 12.3729 378.217 -86.6815 1021.87 147.454 193.825 211.612 -772.127 PRESSAVG: 3616500 699.189 -99.176 64.7517 -99.176 490.023 -49.0749 60.6812 -61.4522 -1232.37 GPRESSAVG: 3616500 704.215 -86.4817 63.2957 -94.387 495.028 -51.2775 68.0322 -58.2134 -1234.04 ENERGY: 3616500 6287.2564 12045.7252 5049.1291 254.9074 -113540.6628 1658.2841 1.3556 0.0000 35234.7149 -53009.2901 308.7047 -88244.0050 -52824.5597 308.6345 -11764.3708 348.5377 454880.1833 -14.3852 -11.6007 SMD 3616600 -12.5535 -5.15554 -30.8664 0 -0 27.2297 PRESSURE: 3616600 -12038.2 192.536 -382.665 192.536 -12165.7 -216.678 -386.251 -226.44 -13828.2 GPRESSURE: 3616600 119.062 175.689 -379.531 105.078 99.22 -161.263 -213.305 32.7665 -1699.01 PRESSAVG: 3616600 676.958 52.3707 -50.0506 52.3707 472.368 -108.172 -56.9721 -118.741 -1116.75 GPRESSAVG: 3616600 664.016 54.1146 -39.6492 51.0858 474.449 -115.719 -65.9907 -111.154 -1115.42 ENERGY: 3616600 6311.6360 12164.3761 5102.5350 260.7606 -112961.5764 987.5309 1.2418 0.0000 35139.0052 -52994.4910 307.8661 -88133.4961 -52819.8298 309.1576 -12677.3665 -493.5767 456106.0460 10.8592 7.6813 SMD 3616700 -12.5263 -5.05593 -30.5228 0 0 -92.484 PRESSURE: 3616700 -10921.1 428.824 207.802 428.824 -11718.4 -513.054 202.839 -512.988 -12911.4 GPRESSURE: 3616700 1257.59 218.876 299.99 285.657 567.282 -79.3451 66.6304 -148.975 -783.785 PRESSAVG: 3616700 573.563 135.672 -10.8694 135.672 550.214 -78.4669 -15.1148 -82.6239 -1147.82 GPRESSAVG: 3616700 571.129 126.478 -17.5479 127.209 541.367 -70.7104 -16.8287 -89.5538 -1146.74 ENERGY: 3616700 6323.8084 12220.9391 5073.5832 260.5265 -113262.9100 1170.4885 2.2322 0.0000 35227.4086 -52983.9235 308.6406 -88211.3321 -52798.0269 308.9947 -11850.3026 347.0300 455252.2850 -8.0147 -11.4161 SMD 3616800 -12.5082 -5.29909 -30.5112 0 0 -96.8581 PRESSURE: 3616800 -11561.9 155.451 -51.8718 155.451 -11842.1 -134.556 -60.2411 -133.763 -13507.6 GPRESSURE: 3616800 699.39 1.81756 90.4773 -8.65169 572.884 134.97 61.8489 -2.92503 -1207.39 PRESSAVG: 3616800 621.874 -25.0771 -30.2209 -25.0771 436.917 -162.667 -34.6712 -162.918 -1086.84 GPRESSAVG: 3616800 631.92 -18.2286 -35.2879 -25.2777 438.227 -163.458 -31.8865 -150.472 -1090.49 ENERGY: 3616800 6374.5630 12131.0475 5029.8897 241.2622 -113501.2770 1488.9673 1.5660 0.0000 35192.8068 -53041.1746 308.3375 -88233.9813 -52858.0422 308.8568 -12303.8835 21.6268 455205.8594 -9.3484 -6.7817 SMD 3616900 -12.1698 -5.66694 -30.6322 0 0 -55.1802 PRESSURE: 3616900 -11582.9 265.286 -131.895 265.286 -11992.8 -275.339 -143.625 -287.379 -13344.1 GPRESSURE: 3616900 439.09 85.3461 52.8314 -46.1723 288.125 -182.57 15.6483 -108.713 -1299.95 PRESSAVG: 3616900 755.676 83.2582 -82.7931 83.2582 394.824 -15.0465 -91.4697 -19.2957 -1131.31 GPRESSAVG: 3616900 750.377 77.2088 -82.4704 88.0528 402.79 -13.7612 -98.2383 -40.965 -1130.57 ENERGY: 3616900 6368.7340 12346.5380 5089.0944 262.3679 -113454.7444 1141.7115 1.6391 0.0000 35168.2798 -53076.3797 308.1226 -88244.6595 -52892.3696 309.3899 -12306.5957 -190.9107 455553.5944 6.3972 7.5322 SMD 3617000 -12.3624 -5.54754 -30.6726 0 0 -41.4761 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3617000 -11412.4 197.531 316.991 197.531 -11236.3 287.061 304.418 261.976 -12909.8 GPRESSURE: 3617000 1213.29 31.7404 534.969 40.1279 900.951 31.0355 236.686 190.278 -978.187 PRESSAVG: 3617000 700.451 63.0032 67.0148 63.0032 457.683 -197.34 55.7277 -214.811 -1095.97 GPRESSAVG: 3617000 700.693 64.2487 80.2444 62.383 457.566 -202.608 59.4197 -212.85 -1098.34 TIMING: 3617000 CPU: 54120.3, 0.0229078/step Wall: 54120.3, 0.0229078/step, 23.175 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3617000 6272.4108 12192.1111 5041.2976 240.5968 -113615.2464 1332.7286 1.8230 0.0000 35370.8108 -53163.4676 309.8970 -88534.2784 -52973.7042 309.7476 -11852.8641 378.6836 454330.2069 20.7220 19.9744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3617000 WRITING COORDINATES TO DCD FILE AT STEP 3617000 WRITING COORDINATES TO RESTART FILE AT STEP 3617000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3617000 FINISHED WRITING RESTART VELOCITIES SMD 3617100 -12.3434 -5.62852 -30.7903 0 0 -0.944926 PRESSURE: 3617100 -11877 114.028 -65.0941 114.028 -12507.4 222.634 -74.5878 206.411 -13626.8 GPRESSURE: 3617100 410.473 -240.27 -144.619 7.44378 -228.228 391.052 -309.878 202.279 -1696.6 PRESSAVG: 3617100 642.928 55.7522 4.70207 55.7522 478.576 58.9562 -7.1091 39.2977 -1161.04 GPRESSAVG: 3617100 640.131 62.941 1.88659 55.6488 476.619 59.2583 -11.2821 36.0477 -1155.06 ENERGY: 3617100 6388.8952 12271.0147 5018.5691 247.2328 -113477.1657 1075.2044 0.9044 0.0000 35289.5322 -53185.8130 309.1849 -88475.3452 -52995.6362 309.0514 -12670.4044 -504.7858 454927.5298 -13.1773 -12.7702 SMD 3617200 -12.524 -5.44705 -30.6066 0 0 -65.1059 PRESSURE: 3617200 -11743.6 373.53 108.577 373.53 -12236.3 18.7965 110.07 0.786698 -13120.2 GPRESSURE: 3617200 662.188 183.322 -74.344 186.355 137.372 1.47308 150.013 -33.4879 -1047.72 PRESSAVG: 3617200 804.954 133.998 46.7502 133.998 363.683 78.9103 43.5449 60.7604 -1148.18 GPRESSAVG: 3617200 802.048 136.738 43.6094 121.192 362.625 78.9861 46.0106 64.7998 -1152 ENERGY: 3617200 6350.2188 12217.2338 5103.5967 264.0524 -113639.1519 1364.0455 1.0649 0.0000 35169.8562 -53169.0837 308.1364 -88338.9399 -52985.8729 309.0874 -12366.6962 -82.7197 454977.3216 6.8195 4.2246 SMD 3617300 -12.1854 -5.39235 -30.4615 0 0 -115.848 PRESSURE: 3617300 -11908.5 -103.166 -148.278 -103.166 -11429.1 176.324 -143.641 158.566 -12924.1 GPRESSURE: 3617300 578.896 -122.763 75.0259 55.213 558.377 -41.328 19.0654 28.28 -827.611 PRESSAVG: 3617300 681.16 91.9169 -57.0132 91.9169 449.142 18.6359 -56.4947 -1.76858 -1070.33 GPRESSAVG: 3617300 680.383 90.1563 -62.1452 88.1036 445.617 3.55013 -44.386 -6.28077 -1070.66 ENERGY: 3617300 6352.6345 12296.5554 5057.1296 250.4624 -113682.0020 1445.1040 1.0498 0.0000 35038.9826 -53240.0836 306.9898 -88279.0663 -53064.3110 308.4654 -12087.2238 103.2209 454275.2835 19.9897 18.4468 SMD 3617400 -11.9935 -5.85881 -30.6513 0 0 -50.2829 PRESSURE: 3617400 -11138.1 -76.3737 270.728 -76.3737 -11266.8 3.97564 274.363 -3.88037 -13202.6 GPRESSURE: 3617400 1132.15 128.919 201.452 44.3531 766.135 33.6114 86.6405 231.977 -1116.08 PRESSAVG: 3617400 745.694 96.5961 178.154 96.5961 384.055 125.66 180.889 115.714 -1143.51 GPRESSAVG: 3617400 748.978 99.4867 192.486 101.909 393.944 135.344 174.841 124.899 -1145.1 ENERGY: 3617400 6402.4121 12355.0925 5080.9230 256.4456 -113802.4377 1556.1425 1.0449 0.0000 35035.6182 -53114.7588 306.9603 -88150.3770 -52930.1593 308.3278 -11869.1510 260.7350 453923.8296 -4.5856 -0.7245 SMD 3617500 -12.4478 -5.77716 -30.7369 0 0 -20.8618 PRESSURE: 3617500 -11428.8 117.58 456.19 117.58 -11095.3 233.69 459.595 225.77 -13755.2 GPRESSURE: 3617500 1164.47 173.511 315.57 133.652 771.321 202.951 112.169 144.789 -1342.27 PRESSAVG: 3617500 753.331 93.1235 38.5932 93.1235 507.007 19.4598 40.8842 10.9832 -1264.78 GPRESSAVG: 3617500 760.342 83.6584 31.0514 100.652 505.392 25.6721 33.8578 15.4493 -1259.27 ENERGY: 3617500 6370.9427 12238.0475 5107.3486 265.5348 -113823.3011 1385.8350 0.6473 0.0000 35316.1761 -53138.7690 309.4184 -88454.9452 -52956.7229 309.5228 -12093.0789 197.8392 453441.1291 -1.4799 2.1557 SMD 3617600 -12.4907 -5.72782 -30.7736 0 0 -8.4905 PRESSURE: 3617600 -11640.7 -76.0156 -3.17202 -76.0156 -12171.9 0.506169 -2.32323 -7.84617 -13519.5 GPRESSURE: 3617600 898.602 -135.618 43.1958 6.00467 333.937 17.1037 33.5336 242.348 -888.674 PRESSAVG: 3617600 779.033 -6.65936 187.183 -6.65936 434.705 -85.7559 191.604 -94.7086 -1262.34 GPRESSAVG: 3617600 771.836 -10.4616 189.556 -7.76127 431.709 -82.3387 194.754 -102.729 -1257.91 ENERGY: 3617600 6285.9407 12271.1620 5077.5308 253.3655 -113637.0005 1338.2170 0.5879 0.0000 35104.5282 -53305.6684 307.5640 -88410.1966 -53120.7783 309.0496 -12444.0258 114.6218 454682.9660 -16.2014 -18.1219 SMD 3617700 -12.4746 -6.16149 -30.766 0 0 -11.4796 PRESSURE: 3617700 -11785.9 -106.864 261.969 -106.864 -12048.6 -82.7859 266.532 -99.3376 -13885.4 GPRESSURE: 3617700 482.794 -55.9879 327.071 159.963 158.189 150.731 300.037 296.641 -1474.25 PRESSAVG: 3617700 830.06 56.1679 194.617 56.1679 318.67 -111.087 196.899 -121.666 -1133.75 GPRESSAVG: 3617700 830.835 60.0489 194.036 48.342 321.845 -117.164 210.304 -119.306 -1141.16 ENERGY: 3617700 6403.2970 12179.5647 5030.7511 267.9867 -113582.6790 1205.9138 1.6029 0.0000 35245.7800 -53247.7827 308.8016 -88493.5626 -53057.0815 308.5975 -12573.2963 -277.7550 454625.9921 4.9929 3.8412 SMD 3617800 -12.279 -5.81607 -30.9137 0 -0 39.5145 PRESSURE: 3617800 -11326.3 315.257 -35.0615 315.257 -12324.3 -196.322 -32.5183 -203.98 -13565.4 GPRESSURE: 3617800 973.981 284.171 -138.656 259.148 24.8195 -215.438 -200.222 22.5298 -1165.96 PRESSAVG: 3617800 838.932 52.5977 116.474 52.5977 281.62 -12.8565 120.371 -27.6191 -1193.12 GPRESSAVG: 3617800 838.584 52.159 119.251 62.9632 287.568 -16.2163 100.639 -37.1151 -1200.66 ENERGY: 3617800 6465.9787 12127.4345 5042.1461 253.4746 -113880.3432 1390.1606 1.0993 0.0000 35289.6279 -53310.4215 309.1858 -88600.0494 -53116.7704 309.1936 -12405.3443 -55.7194 455921.5142 -24.1895 -24.8363 SMD 3617900 -12.1444 -6.06307 -30.9892 0 -0 65.3942 PRESSURE: 3617900 -11808.9 103.381 494.433 103.381 -12438.7 6.36826 491.082 -2.25388 -13732 GPRESSURE: 3617900 738.112 -31.3218 131.347 -131.032 354.209 36.1436 166.342 114.621 -1242.04 PRESSAVG: 3617900 829.107 73.6843 138.709 73.6843 403.749 -84.7978 136.492 -91.6849 -1211.84 GPRESSAVG: 3617900 833.313 69.1072 126.418 75.8325 393.486 -75.5247 139.503 -89.2833 -1208.15 ENERGY: 3617900 6332.8474 12272.9108 5034.4708 251.5283 -113975.4643 1512.4771 0.9956 0.0000 35264.7561 -53305.4782 308.9679 -88570.2343 -53117.5787 308.7253 -12659.8826 -49.9074 455788.9045 7.0052 6.2165 SMD 3618000 -12.5055 -5.78498 -31.093 0 -0 101.101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3618000 -10701.5 17.001 203.785 17.001 -11743.7 399.708 205.988 389.124 -12600.5 GPRESSURE: 3618000 1176.55 4.25757 -0.879975 151.501 763.906 150.798 99.1024 112.352 -656.884 PRESSAVG: 3618000 721.334 112.201 134.838 112.201 400.778 29.5505 130.534 20.5445 -1246.81 GPRESSAVG: 3618000 716.089 113.072 142.694 99.2716 401.368 20.4211 129.356 32.0648 -1247.45 TIMING: 3618000 CPU: 54143.2, 0.0228807/step Wall: 54143.2, 0.0228807/step, 23.1412 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3618000 6474.3434 12398.6914 4966.8808 274.0870 -113829.1769 1500.1063 0.6099 0.0000 35048.6141 -53165.8440 307.0742 -88214.4581 -52986.7141 309.2018 -11681.8869 427.8574 455404.4463 -41.5676 -43.3303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3618000 WRITING COORDINATES TO DCD FILE AT STEP 3618000 WRITING COORDINATES TO RESTART FILE AT STEP 3618000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3618000 FINISHED WRITING RESTART VELOCITIES SMD 3618100 -12.5249 -5.3324 -30.8695 0 -0 23.1102 PRESSURE: 3618100 -11739.5 -171.969 263.13 -171.969 -11937.3 263.944 268.706 261.437 -13132.5 GPRESSURE: 3618100 624.627 -240.773 -132.503 -3.79734 580.281 100.134 143.233 129.216 -1155.46 PRESSAVG: 3618100 876.518 60.2376 124.915 60.2376 279.212 43.1291 131.389 34.9468 -1198.06 GPRESSAVG: 3618100 876.168 73.9367 123.186 65.769 284.458 47.3406 131.755 27.6867 -1196.19 ENERGY: 3618100 6382.2119 12238.7289 5038.0383 244.3640 -113933.0397 1460.8210 0.5684 0.0000 35277.8223 -53290.4849 309.0823 -88568.3072 -53103.5974 310.1935 -12269.7791 16.4830 455094.3044 -14.1082 -11.8558 SMD 3618200 -12.6355 -5.4932 -30.9708 0 -0 57.9315 PRESSURE: 3618200 -11809.7 204.879 292.723 204.879 -12105.9 -6.18037 294.557 -8.3584 -13193.1 GPRESSURE: 3618200 549.51 -38.1522 175.751 10.4237 182.693 96.4088 176.549 166.287 -1248.32 PRESSAVG: 3618200 661.962 60.5963 208.763 60.5963 376.765 53.4914 214.063 51.9012 -1094.9 GPRESSAVG: 3618200 669.243 58.368 206.978 63.7726 368.841 59.3546 211.282 49.0637 -1095.06 ENERGY: 3618200 6320.5591 12191.6260 4987.9705 242.9590 -113610.8336 1342.9084 0.6312 0.0000 35207.0820 -53317.0975 308.4626 -88524.1795 -53133.7256 309.8592 -12369.5314 -172.0373 456026.0537 -18.7242 -18.9908 SMD 3618300 -12.3472 -5.28417 -30.6344 0 0 -59.2773 PRESSURE: 3618300 -11199.1 321.727 143.018 321.727 -11978.4 -100.479 150.577 -92.794 -13162.1 GPRESSURE: 3618300 1107.73 250.85 157.627 244.673 257.711 -23.0582 101.241 8.38 -1009.29 PRESSAVG: 3618300 896.058 105.455 121.375 105.455 321.852 -18.123 128.211 -12.3012 -1175.05 GPRESSAVG: 3618300 898.879 101.408 119.879 98.2526 321.139 -31.828 128.355 -1.82407 -1179.05 ENERGY: 3618300 6354.9698 12167.9055 5030.6204 245.3980 -113677.9629 1367.0808 0.9738 0.0000 35305.4840 -53205.5308 309.3247 -88511.0147 -53018.5501 309.0630 -12113.1983 118.7176 455394.9194 14.2861 13.6561 SMD 3618400 -12.17 -5.49705 -30.7866 0 0 -6.73802 PRESSURE: 3618400 -11488.5 35.6694 126.338 35.6694 -11979.2 20.9011 135.099 19.8589 -13236 GPRESSURE: 3618400 927.236 -72.7854 15.217 195.205 437.058 16.8453 -19.7146 -89.9601 -860.287 PRESSAVG: 3618400 800.878 99.6352 86.7876 99.6352 328.384 37.1596 97.8072 43.6723 -1124.92 GPRESSAVG: 3618400 797.034 107.085 80.1533 105.394 332.778 47.7099 104.698 40.9189 -1117.74 ENERGY: 3618400 6311.8057 12175.7033 5084.2120 253.1937 -113717.0301 1357.4574 1.0423 0.0000 35230.9132 -53302.7024 308.6713 -88533.6156 -53115.4485 308.4776 -12234.5659 168.0021 454289.4851 1.4475 4.0243 SMD 3618500 -11.9984 -5.81701 -30.9021 0 -0 33.0337 PRESSURE: 3618500 -11246.1 123.014 193.598 123.014 -11463.7 49.4761 197.232 49.7909 -13048.6 GPRESSURE: 3618500 1266.91 2.76803 82.6053 184.946 982.936 -23.5582 139.238 136.206 -755.2 PRESSAVG: 3618500 781.739 98.3783 133.83 98.3783 351.17 4.72664 144.281 3.70454 -1195.94 GPRESSAVG: 3618500 777.23 90.1861 138.758 100.806 351.036 -1.79324 137.695 -2.16809 -1194.42 ENERGY: 3618500 6247.4475 12256.2650 4992.1686 256.7544 -113418.2771 1244.9261 1.0679 0.0000 35183.4746 -53236.1732 308.2557 -88419.6478 -53048.8342 308.1742 -11919.4494 498.2136 455468.3136 -21.0113 -22.0522 SMD 3618600 -11.9319 -6.09435 -30.4328 0 0 -130.351 PRESSURE: 3618600 -11715.9 592.294 -90.8562 592.294 -12755.3 544.127 -88.1918 541.616 -13219.3 GPRESSURE: 3618600 567.7 420.138 -117.17 387.944 -228.091 424.898 -98.6991 513.187 -1290.54 PRESSAVG: 3618600 832.474 61.3184 21.7839 61.3184 317.225 19.7152 26.1071 18.1942 -1127.24 GPRESSAVG: 3618600 826.15 60.4332 31.1545 60.8976 314.021 17.8025 25.4581 27.0736 -1136.45 ENERGY: 3618600 6414.8078 12259.3700 5059.2854 253.0471 -113529.6135 1149.7905 0.4115 0.0000 35091.0249 -53301.8763 307.4457 -88392.9012 -53116.8634 308.2443 -12563.4652 -316.9784 455872.4832 7.4873 1.2414 SMD 3618700 -12.3419 -5.69816 -30.366 0 0 -153.892 PRESSURE: 3618700 -11326.2 469.404 143.098 469.404 -11975.3 -62.9587 146.091 -63.4279 -13594.4 GPRESSURE: 3618700 752.631 355.227 -60.114 115.133 28.5494 -148.965 68.3317 61.0327 -1689.63 PRESSAVG: 3618700 808.435 115.245 30.1936 115.245 259.711 -6.02064 33.3845 -6.01745 -968.895 GPRESSAVG: 3618700 814.943 113.544 16.4695 112.206 250.412 2.54578 40.6449 -10.4576 -961.641 ENERGY: 3618700 6379.7192 12197.6508 4999.7807 254.2923 -113388.4778 1096.7024 1.1885 0.0000 35142.8118 -53316.3323 307.8995 -88459.1440 -53132.7343 308.6024 -12298.6062 -302.8153 456136.9008 33.0840 34.5710 SMD 3618800 -11.9247 -5.34145 -30.5573 0 0 -87.7851 PRESSURE: 3618800 -11171.8 415.477 -13.5375 415.477 -12339.1 -81.0019 -16.1094 -79.9178 -13211.9 GPRESSURE: 3618800 975.908 133.02 -187.245 -0.978518 135.621 -101.261 43.5365 50.0449 -885.795 PRESSAVG: 3618800 733.954 77.2273 32.101 77.2273 370.025 4.75831 33.7033 2.33425 -1136.42 GPRESSAVG: 3618800 733.698 85.6119 34.8502 69.6054 378.55 4.66749 34.5961 5.33429 -1134.87 ENERGY: 3618800 6362.2906 12250.0897 5060.3050 258.3930 -113640.5787 1218.2865 0.6916 0.0000 35220.6525 -53269.8698 308.5815 -88490.5223 -53077.1333 308.1205 -12240.9443 75.2450 455083.7494 -10.8153 -7.5415 SMD 3618900 -12.1606 -5.11066 -30.8005 0 0 -3.65338 PRESSURE: 3618900 -11482.3 97.8684 69.852 97.8684 -12149.4 80.0698 69.8339 73.2436 -13418 GPRESSURE: 3618900 692.086 -19.9772 51.7648 119.35 323.542 -65.1217 -103.928 4.06611 -1154.53 PRESSAVG: 3618900 781.226 105.303 23.1145 105.303 267.109 21.5356 20.8184 17.1132 -1016.75 GPRESSAVG: 3618900 779.854 106.08 38.736 107.795 272.067 12.7608 11.0338 12.0532 -1018.72 ENERGY: 3618900 6404.7824 12230.1267 5086.9803 252.1320 -113515.3528 1304.1738 0.6428 0.0000 34938.4116 -53298.1033 306.1086 -88236.5149 -53117.6512 308.8250 -12349.8936 -46.2996 455193.3406 10.5276 11.0664 SMD 3619000 -12.2008 -5.64786 -30.8798 0 -0 23.558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3619000 -11652.7 -145.194 -194.919 -145.194 -11761.8 -350.33 -198.033 -358.873 -13603.7 GPRESSURE: 3619000 520.815 -19.5783 -23.9957 -193.579 113.725 -423.795 87.4636 -125.146 -1314.45 PRESSAVG: 3619000 795.519 -132.116 80.6039 -132.116 304.017 -5.31787 79.7221 -13.2281 -1188.64 GPRESSAVG: 3619000 798.823 -141.884 83.734 -127.299 297.16 -4.20445 89.235 -9.9835 -1189.37 TIMING: 3619000 CPU: 54166.1, 0.0228929/step Wall: 54166.1, 0.0228929/step, 23.1473 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3619000 6333.6560 12247.9233 5073.2494 261.2995 -113343.6324 1026.5127 1.1530 0.0000 35080.1314 -53319.7070 307.3503 -88399.8384 -53129.4017 307.8309 -12339.3811 -226.6378 456110.6932 -29.7026 -31.1278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3619000 WRITING COORDINATES TO DCD FILE AT STEP 3619000 WRITING COORDINATES TO RESTART FILE AT STEP 3619000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3619000 FINISHED WRITING RESTART VELOCITIES SMD 3619100 -12.4322 -5.75674 -30.3879 0 0 -147.671 PRESSURE: 3619100 -11544.4 86.9477 -336.551 86.9477 -12188.7 40.7724 -340.878 31.438 -13493 GPRESSURE: 3619100 837.932 -14.8107 -109.174 -13.903 339.28 -36.7468 44.6359 -4.31325 -1003.72 PRESSAVG: 3619100 819.751 -22.3816 15.0958 -22.3816 474.355 71.1583 11.6104 64.6922 -1149.79 GPRESSAVG: 3619100 813.326 -15.1665 -2.23782 -29.7046 475.368 75.7752 15.4208 58.2202 -1141.47 ENERGY: 3619100 6415.7662 12225.5696 5060.7968 254.2756 -113444.9047 1189.6641 0.6691 0.0000 35009.0055 -53289.1578 306.7271 -88298.1633 -53108.8763 308.7100 -12408.6978 57.8307 455471.9095 48.1045 49.0734 SMD 3619200 -12.3231 -6.07067 -30.4658 0 0 -120.95 PRESSURE: 3619200 -11176.7 -267.248 -151.495 -267.248 -11591 40.644 -151.745 33.7375 -13489.8 GPRESSURE: 3619200 1024.39 -334.255 -28.5273 -159.063 744.706 116.931 86.4401 82.6941 -1016.65 PRESSAVG: 3619200 702.008 -29.6681 82.6473 -29.6681 348.371 91.3285 81.314 83.5932 -1083.49 GPRESSAVG: 3619200 706.317 -28.886 84.2537 -17.5718 346.37 86.9144 76.8757 83.5191 -1092.43 ENERGY: 3619200 6354.6079 12180.5024 5084.5924 247.5331 -113448.0532 1234.1895 0.4202 0.0000 35073.0679 -53273.1399 307.2884 -88346.2078 -53090.4292 308.1183 -12085.8362 250.8137 455924.7949 -11.0362 -13.2493 LDB: ============= START OF LOAD BALANCING ============== 54178.3 LDB: ============== END OF LOAD BALANCING =============== 54178.3 SMD 3619300 -12.4071 -5.8173 -30.9574 0 -0 49.4686 PRESSURE: 3619300 -11477.8 253.422 -436.382 253.422 -11798.7 -253.662 -425.812 -266.731 -13636.2 GPRESSURE: 3619300 724.614 203.592 -181.658 10.6422 315.103 -12.59 -112.504 -144.882 -1475.84 PRESSAVG: 3619300 834.062 60.6061 51.024 60.6061 408.001 -40.6113 54.1198 -48.9182 -1218.72 GPRESSAVG: 3619300 825.584 64.1342 51.1418 50.3351 404.271 -33.7453 51.0093 -46.8252 -1214.52 ENERGY: 3619300 6401.5789 12088.2645 5025.7455 258.3467 -113168.1856 1028.8056 1.2349 0.0000 35143.2696 -53220.9399 307.9035 -88364.2095 -53034.6337 307.9582 -12304.2579 -145.3752 456613.1605 7.7813 5.1109 LDB: ============= START OF LOAD BALANCING ============== 54180.6 LDB: TIME 54180.6 LOAD: AVG 1.5078 MAX 1.53537 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22306 LDB: TIME 54180.6 LOAD: AVG 1.5078 MAX 1.53537 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22306 LDB: ============== END OF LOAD BALANCING =============== 54180.6 SMD 3619400 -12.2459 -5.72615 -30.4096 0 0 -141.177 PRESSURE: 3619400 -11625 143.767 75.5788 143.767 -11678.7 -91.6669 88.4178 -100.321 -13850.5 GPRESSURE: 3619400 626.554 68.4189 140.433 154.809 440.875 -101.315 103.811 -64.7014 -1504.6 PRESSAVG: 3619400 714.275 60.5345 14.8949 60.5345 524.057 -84.6964 25.6296 -95.7725 -1234.08 GPRESSAVG: 3619400 713.967 55.0159 18.7976 61.5616 519.987 -86.3312 31.2929 -99.0866 -1235.53 ENERGY: 3619400 6361.9119 12190.9093 5050.7214 250.0156 -113470.2886 1259.9733 1.6496 0.0000 35102.3736 -53252.7339 307.5452 -88355.1075 -53068.8459 307.5487 -12384.7348 -145.7232 456506.8027 1.4180 -0.5243 SMD 3619500 -12.1235 -5.48767 -30.5771 0 0 -83.3506 PRESSURE: 3619500 -11039.6 23.4659 95.508 23.4659 -11296.5 -163.533 115.13 -178.954 -12779.6 GPRESSURE: 3619500 1012.51 -70.6143 -29.4912 -53.1239 1061.04 -32.9642 22.5082 -116.2 -573.409 PRESSAVG: 3619500 716.997 -3.44047 118.591 -3.44047 454.558 30.9346 136.543 20.2525 -1219.61 GPRESSAVG: 3619500 718.081 -5.60064 116.445 6.29036 461.395 36.6007 128.497 15.422 -1223.99 ENERGY: 3619500 6331.7944 12148.2112 5034.5238 242.8175 -113814.2711 1510.6110 2.2447 0.0000 35175.1094 -53368.9592 308.1824 -88544.0686 -53184.6931 308.0547 -11705.2259 500.0471 455914.0205 -16.0183 -14.8382 SMD 3619600 -12.4065 -5.25413 -31.0296 0 -0 73.4929 PRESSURE: 3619600 -11664.3 -75.6568 469.317 -75.6568 -11763.9 58.8137 485.636 52.5129 -13161.1 GPRESSURE: 3619600 262.929 -120.61 213.785 -157.781 323.928 65.4366 499.574 -11.9259 -1316.31 PRESSAVG: 3619600 700.802 -46.7223 151.554 -46.7223 455.662 32.4337 169.501 22.1741 -1186.13 GPRESSAVG: 3619600 701.398 -48.9924 153.701 -47.9082 461.318 20.737 177.191 27.9025 -1187.17 ENERGY: 3619600 6408.8231 12283.6587 5025.6426 238.2566 -113377.9440 1136.2308 1.3510 0.0000 35023.2488 -53260.7324 306.8519 -88283.9812 -53077.6994 308.4083 -12196.4497 -243.1505 457164.5249 -9.8884 -8.1509 SMD 3619700 -12.2386 -5.66976 -30.533 0 0 -99.3623 PRESSURE: 3619700 -11751.4 -126.681 263.664 -126.681 -11557.8 351.72 274.437 341.575 -13278.4 GPRESSURE: 3619700 315.185 -26.5989 228.89 -92.2249 532.975 180.426 103.297 248.892 -1455.53 PRESSAVG: 3619700 669.061 -20.8477 159.062 -20.8477 424.288 54.5662 173.251 47.6477 -1086.25 GPRESSAVG: 3619700 679.802 -13.2242 155.613 -25.727 415.462 65.1148 182.629 48.1748 -1087.52 ENERGY: 3619700 6261.3739 12213.6598 5072.7215 250.8401 -113379.8960 1111.8267 0.6750 0.0000 35159.4285 -53309.3705 308.0450 -88468.7989 -53118.8304 308.0024 -12195.8557 -202.4584 456600.2924 2.3668 2.5802 SMD 3619800 -12.3978 -5.88515 -30.6774 0 0 -49.5424 PRESSURE: 3619800 -11197.2 -34.0697 250.521 -34.0697 -11686.9 384.292 263.914 368.185 -12662.5 GPRESSURE: 3619800 896.044 -185.424 266.946 -242.372 577.828 198.002 210.527 260.673 -769.017 PRESSAVG: 3619800 684.914 -2.77092 99.3455 -2.77092 354.193 -37.1986 108.784 -54.8976 -1022.31 GPRESSAVG: 3619800 682.308 -4.9145 108.231 -12.9421 357.343 -47.4708 107.694 -51.3317 -1014.9 ENERGY: 3619800 6348.9129 12183.2254 5055.5012 217.2283 -113561.8341 1422.3825 1.4949 0.0000 34976.4587 -53356.6302 306.4420 -88333.0889 -53178.3130 307.9807 -11848.8341 234.9515 455867.7838 5.6006 8.2515 SMD 3619900 -12.4572 -5.57103 -30.4576 0 0 -126.226 PRESSURE: 3619900 -12173.3 28.4432 26.9948 28.4432 -11840.3 -132.303 37.4413 -145.619 -13079.9 GPRESSURE: 3619900 450.74 -26.1394 78.592 -83.4185 529.45 -123.389 58.8631 -104.275 -1028.36 PRESSAVG: 3619900 592.029 -8.39457 161.396 -8.39457 400.21 -22.3659 172.831 -38.506 -1093.97 GPRESSAVG: 3619900 587.627 -1.15514 160.498 2.05865 405.221 -16.2778 163.801 -47.1957 -1091.27 ENERGY: 3619900 6318.8051 12073.5315 5062.6072 234.2131 -113615.2231 1490.4050 0.7273 0.0000 35153.2986 -53281.6352 307.9913 -88434.9338 -53097.3693 308.1941 -12364.5058 -16.0555 455743.7768 -33.9114 -32.8071 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3620000 -12.4009 -5.54047 -30.9227 0 -0 34.9841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3620000 -11377.7 -402.424 -233.446 -402.424 -12213.3 15.6556 -220.65 10.5695 -13457.5 GPRESSURE: 3620000 1076.16 -146.184 -110.449 -27.3409 308.327 64.211 -77.896 -38.2567 -1235.1 PRESSAVG: 3620000 656.641 -124.098 74.6725 -124.098 394.475 -6.10742 86.8759 -10.7087 -960.393 GPRESSAVG: 3620000 664.963 -128.885 72.0851 -123.328 389.925 -4.08399 90.501 -1.21616 -964.692 TIMING: 3620000 CPU: 54189, 0.0229265/step Wall: 54189, 0.0229265/step, 23.1748 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620000 6369.3794 12211.6253 5034.2559 264.8925 -113559.5343 1325.5548 1.8378 0.0000 34996.0998 -53355.8889 306.6141 -88351.9887 -53167.5760 307.5649 -12349.4988 49.7967 455769.4610 30.2411 30.0653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3620000 WRITING COORDINATES TO DCD FILE AT STEP 3620000 WRITING COORDINATES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART VELOCITIES SMD 3620100 -12.4784 -5.50359 -30.424 0 0 -138.618 PRESSURE: 3620100 -11748.3 42.4427 -69.8693 42.4427 -12361.6 84.4034 -65.7577 77.2332 -13800.8 GPRESSURE: 3620100 674.779 103.292 87.5106 136.485 198.864 88.4357 164.202 104.097 -1468.1 PRESSAVG: 3620100 750.531 -198.149 164.119 -198.149 343.672 23.2037 172.168 16.9557 -1060.59 GPRESSAVG: 3620100 743.746 -205.268 158.955 -197.045 345.593 15.7588 165.204 14.7233 -1068.82 ENERGY: 3620100 6339.8101 12217.3475 5034.2753 245.5683 -113626.6574 1277.7116 0.2142 0.0000 35102.6820 -53409.0484 307.5479 -88511.7304 -53221.1269 307.5176 -12636.8899 -198.1525 454980.8130 11.2047 6.8405 SMD 3620200 -12.5289 -5.44945 -30.2841 0 0 -187.546 PRESSURE: 3620200 -11404.9 27.6756 -86.9132 27.6756 -12073.5 -86.8608 -77.0986 -92.4389 -13398.4 GPRESSURE: 3620200 854.638 170.832 84.0873 134.533 294.867 -197.953 -143.174 -169.139 -1317.67 PRESSAVG: 3620200 746.121 -122.675 10.2587 -122.675 396.602 -36.6848 17.0683 -41.8932 -1241.17 GPRESSAVG: 3620200 744.088 -117.338 23.5094 -126.601 399.849 -34.4191 22.0966 -47.2285 -1236.97 ENERGY: 3620200 6305.4131 12234.4289 5022.2079 245.7629 -113511.5837 1277.7411 1.1494 0.0000 35071.1073 -53353.7731 307.2712 -88424.8804 -53173.8179 308.5790 -12292.2704 -56.0542 455743.2364 -32.8157 -31.0113 SMD 3620300 -12.2294 -5.45748 -30.3449 0 0 -166.78 PRESSURE: 3620300 -11801.4 205.422 154.86 205.422 -11921.8 8.07099 158.936 7.24961 -13565.3 GPRESSURE: 3620300 442.124 -156.928 294.509 111.659 277.101 15.9778 55.9061 -21.7534 -1177.77 PRESSAVG: 3620300 781.366 -105.881 69.4405 -105.881 401.759 -58.594 74.5977 -61.9465 -1205.73 GPRESSAVG: 3620300 781.755 -105.068 74.784 -104.011 401.935 -52.4275 68.3682 -61.9562 -1203.02 ENERGY: 3620300 6344.3292 12064.3358 5028.8954 257.6107 -113453.6650 1198.3198 0.3070 0.0000 35249.2763 -53310.5907 308.8322 -88559.8670 -53125.7225 308.2077 -12429.4755 -152.8478 455507.9915 -7.5353 -6.4449 SMD 3620400 -12.5422 -5.46598 -30.2057 0 0 -215.502 PRESSURE: 3620400 -10943.8 141.412 12.4062 141.412 -12330.4 -73.1966 22.7257 -73.9977 -13435.9 GPRESSURE: 3620400 997.733 18.0339 -1.3596 16.926 208.756 -209.97 168.501 -257.721 -1316.43 PRESSAVG: 3620400 780.651 -12.907 69.3977 -12.907 385.605 -33.0495 75.8626 -35.4017 -1151.75 GPRESSAVG: 3620400 778.314 -15.5822 50.3671 -20.6045 384.1 -34.5215 81.1224 -44.2988 -1161.91 ENERGY: 3620400 6446.6669 12274.1695 5033.9286 247.2024 -113409.8598 1309.6040 0.9075 0.0000 34785.9380 -53311.4428 304.7728 -88097.3808 -53126.6498 308.1493 -12236.6999 -36.6479 455522.8407 4.8349 0.1673 SMD 3620500 -11.9181 -5.44013 -30.385 0 0 -153.562 PRESSURE: 3620500 -11314.7 -11.1393 -186.941 -11.1393 -11985.3 49.9353 -180.345 50.1871 -13466 GPRESSURE: 3620500 683.906 5.01693 13.613 -83.9366 463.165 -47.8183 -191.281 78.7214 -1235.43 PRESSAVG: 3620500 825.019 11.9184 -35.8175 11.9184 275.3 -63.607 -29.3204 -66.445 -1136.77 GPRESSAVG: 3620500 829.173 22.16 -35.0151 16.9539 273.214 -58.8591 -22.5262 -61.0562 -1138.27 ENERGY: 3620500 6385.2808 12302.5449 5026.7026 245.0428 -113649.9246 1470.4258 0.3539 0.0000 34952.4025 -53267.1712 306.2312 -88219.5737 -53089.0917 307.4768 -12255.3192 -29.4516 455797.2269 -12.1504 -11.9597 SMD 3620600 -12.4836 -5.09507 -30.4466 0 0 -132.484 PRESSURE: 3620600 -11270.4 -90.9903 -190.421 -90.9903 -12082.1 366.481 -182.121 364.963 -13104.3 GPRESSURE: 3620600 757.067 -132.798 -152.878 11.9785 283.558 56.9026 -74.0984 204.76 -911.677 PRESSAVG: 3620600 909.842 -67.6787 51.3938 -67.6787 203.225 64.6615 56.9235 62.6658 -1146.77 GPRESSAVG: 3620600 903.178 -84.1329 54.4292 -67.3656 202.867 48.2414 46.7135 64.7353 -1132.72 ENERGY: 3620600 6309.7718 12122.1683 5099.7055 239.8967 -113496.1484 1250.2575 0.4072 0.0000 35241.9663 -53231.9751 308.7682 -88473.9414 -53053.2489 308.7488 -12152.2655 42.9824 456300.4238 -11.2339 -8.8912 SMD 3620700 -12.2978 -5.44314 -30.4554 0 0 -129.788 PRESSURE: 3620700 -11514 186.404 -287.38 186.404 -11831.9 248.89 -269.719 251.884 -13207.6 GPRESSURE: 3620700 549.592 41.8842 -152.6 -93.1669 572.983 210.833 -223.831 334.065 -1064.07 PRESSAVG: 3620700 749.308 34.8664 -36.3636 34.8664 314.893 144.995 -21.5106 148.033 -1133.1 GPRESSAVG: 3620700 751.965 38.4268 -34.8932 33.7509 314.51 152.549 -6.56734 149.366 -1140.25 ENERGY: 3620700 6327.1374 12163.5711 5075.1755 263.6797 -113555.5924 1325.4425 1.5172 0.0000 35113.6426 -53285.4264 307.6439 -88399.0690 -53103.1570 308.1156 -12184.4895 19.5017 456124.2972 -22.9680 -24.5914 SMD 3620800 -12.1052 -5.29612 -30.3203 0 0 -177.071 PRESSURE: 3620800 -11347.6 25.7195 -43.4913 25.7195 -12096.5 128.587 -32.1729 123.888 -13517.9 GPRESSURE: 3620800 448.82 5.01512 14.9177 6.72247 142.953 -10.5226 -32.4776 200.857 -1519.3 PRESSAVG: 3620800 772.975 -31.6149 3.92922 -31.6149 402.686 109.159 17.9467 106.79 -1154.81 GPRESSAVG: 3620800 768.964 -25.9534 12.6451 -35.4124 399.308 110.623 -1.34599 104.148 -1156.58 ENERGY: 3620800 6324.9991 12100.8465 5024.3883 251.6173 -113420.7895 1215.5197 0.7829 0.0000 35193.1587 -53309.4770 308.3406 -88502.6357 -53121.5824 308.0683 -12320.6696 -309.1755 457589.1767 6.9494 3.8964 SMD 3620900 -12.2387 -5.38092 -30.451 0 0 -131.993 PRESSURE: 3620900 -11332.2 -12.2574 96.6379 -12.2574 -11865.3 52.6094 104.825 52.1207 -13249.7 GPRESSURE: 3620900 762.521 64.2239 2.51894 125.83 198.963 -65.8966 38.6581 -27.7986 -1140.64 PRESSAVG: 3620900 841.994 -70.5266 71.7955 -70.5266 408.074 15.7372 80.8132 12.0007 -1148.16 GPRESSAVG: 3620900 844.982 -67.9268 62.9416 -68.2897 410.445 16.3834 87.164 12.5929 -1137.82 ENERGY: 3620900 6306.2071 12243.6637 5023.2837 279.8884 -113724.1743 1282.9721 0.8331 0.0000 35345.5429 -53241.7834 309.6757 -88587.3263 -53050.1927 308.2921 -12149.0403 -59.7200 456290.0191 33.9711 39.2024 SMD 3621000 -12.1831 -5.35804 -30.4205 0 0 -142.939 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3621000 -11669.5 -615.934 -78.506 -615.934 -11857.4 334.678 -77.4235 333.215 -13393.1 GPRESSURE: 3621000 594.227 -352.596 -131.776 -226.802 282.365 155.473 -45.0903 20.2345 -1031.79 PRESSAVG: 3621000 728.909 -99.4165 64.5624 -99.4165 336.776 75.7636 70.8473 75.6912 -1079.69 GPRESSAVG: 3621000 726.277 -97.9167 59.7127 -94.5738 340.973 71.0279 74.288 88.6136 -1085.15 TIMING: 3621000 CPU: 54211.9, 0.0229151/step Wall: 54211.9, 0.0229151/step, 23.157 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3621000 6410.2679 12015.8208 5021.3466 259.0603 -113067.0471 1010.4210 0.6867 0.0000 35046.2157 -53303.2279 307.0531 -88349.4436 -53117.6172 308.4684 -12306.6468 -51.7339 456738.7085 -4.6679 -5.9675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3621000 WRITING COORDINATES TO DCD FILE AT STEP 3621000 WRITING COORDINATES TO RESTART FILE AT STEP 3621000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3621000 FINISHED WRITING RESTART VELOCITIES SMD 3621100 -12.1846 -5.26124 -30.6315 0 0 -70.0108 PRESSURE: 3621100 -11207.3 290.157 -124.599 290.157 -11966.8 161.731 -119.442 164.763 -13458.4 GPRESSURE: 3621100 1013.19 309.634 -30.6956 322.092 214.422 45.1487 12.7964 62.5652 -1132.83 PRESSAVG: 3621100 881.053 -12.0668 51.6132 -12.0668 369.853 47.202 52.7965 47.7181 -1174.79 GPRESSAVG: 3621100 881.976 -14.3472 56.455 -25.7086 360.186 46.1002 44.7569 41.1316 -1170.7 ENERGY: 3621100 6358.9454 12110.9822 5010.9541 236.5264 -113557.3798 1293.4793 0.5632 0.0000 35148.8993 -53397.0300 307.9528 -88545.9293 -53213.2230 307.9510 -12210.8187 31.5946 455888.7763 25.3713 23.8192 SMD 3621200 -12.2263 -5.51081 -30.3913 0 0 -153.787 PRESSURE: 3621200 -11251 -81.9041 -266.316 -81.9041 -11750.1 126.449 -257.628 122.716 -13629.5 GPRESSURE: 3621200 907.557 28.8977 -247.236 9.87672 449.384 15.5048 -198.024 212.455 -1469.16 PRESSAVG: 3621200 849.344 -31.5076 8.40442 -31.5076 310.283 -53.4603 13.8599 -54.9282 -1178.77 GPRESSAVG: 3621200 847.701 -28.972 12.1997 -13.8539 312.336 -49.78 19.6227 -52.3044 -1181.37 ENERGY: 3621200 6321.7389 12088.9886 5021.1391 250.7732 -113301.7314 1056.1878 0.3776 0.0000 35204.0103 -53358.5159 308.4356 -88562.5262 -53170.8859 308.6745 -12210.1806 -37.4067 456197.0278 -6.3802 -7.1102 SMD 3621300 -12.2139 -5.68613 -30.2846 0 0 -191.208 PRESSURE: 3621300 -11091.6 -24.6033 -124.25 -24.6033 -12099.2 36.7263 -114.094 28.086 -12850.9 GPRESSURE: 3621300 922.272 145.785 161.859 19.5972 374.566 100.25 -29.4771 43.1668 -769.997 PRESSAVG: 3621300 837.252 -23.096 -75.8682 -23.096 231.928 -29.4503 -66.0711 -34.2838 -990.656 GPRESSAVG: 3621300 833.682 -22.6663 -81.9917 -31.4292 235.536 -28.3902 -54.909 -40.9969 -993.122 ENERGY: 3621300 6290.8368 12237.4442 5050.0864 229.4408 -113389.3742 1233.8346 0.5589 0.0000 35004.3377 -53342.8349 306.6862 -88347.1726 -53161.6500 307.6674 -12013.9132 175.6136 456185.8954 26.1748 25.3656 SMD 3621400 -12.2598 -5.50669 -30.8273 0 0 -3.0305 PRESSURE: 3621400 -11295.3 -88.9853 -198.689 -88.9853 -12512.5 -146.731 -196.054 -148.975 -13316.5 GPRESSURE: 3621400 635.311 239.544 3.02612 62.6302 73.6729 -213.564 -44.667 -288.555 -1174.78 PRESSAVG: 3621400 825.746 26.5054 -52.5686 26.5054 205.374 -116.693 -46.6659 -118.817 -1102.87 GPRESSAVG: 3621400 830.051 20.2287 -47.5596 31.8055 203.18 -110.136 -60.6313 -119.483 -1112.65 ENERGY: 3621400 6412.3566 12053.4687 5026.9622 247.1180 -113405.9908 1186.7124 0.3695 0.0000 35052.0164 -53426.9870 307.1040 -88479.0034 -53242.8485 308.0839 -12374.7611 -155.2668 456336.9032 -23.9153 -26.4730 SMD 3621500 -12.2619 -5.806 -30.4629 0 0 -129.964 PRESSURE: 3621500 -11040.7 -219.298 -33.3248 -219.298 -11695.8 395.907 -28.1237 389.285 -13148.3 GPRESSURE: 3621500 1066.21 -155.953 -17.4731 -117.574 587.124 205.31 195.452 158.889 -1048.3 PRESSAVG: 3621500 919.356 -79.5863 -27.9941 -79.5863 168.692 27.8748 -23.5821 23.997 -1079.81 GPRESSAVG: 3621500 929.746 -72.3461 -31.8468 -83.729 157.362 14.5024 -25.3 34.4791 -1071.27 ENERGY: 3621500 6421.6475 11985.8979 5014.8123 257.6710 -113637.7510 1347.8650 0.5556 0.0000 35139.5096 -53469.7921 307.8705 -88609.3017 -53280.7401 307.4778 -11961.5666 201.6775 455469.4281 2.7467 5.2797 SMD 3621600 -12.5765 -5.81341 -30.5927 0 0 -85.2169 PRESSURE: 3621600 -11540.6 164.556 55.0152 164.556 -12295.6 140.797 65.7304 137.79 -12877.2 GPRESSURE: 3621600 518.904 57.9102 69.4706 226.568 -26.5662 -26.5687 144.393 -133.271 -1251.91 PRESSAVG: 3621600 890.655 -75.0676 -1.69958 -75.0676 168.022 107.794 6.48685 102.68 -1052.5 GPRESSAVG: 3621600 882.755 -73.1412 -7.01598 -72.4764 183.226 115.547 26.4686 94.9494 -1051.84 ENERGY: 3621600 6317.1057 12099.1971 5049.6414 234.0587 -113286.5030 1084.2326 0.6832 0.0000 34961.1070 -53540.4772 306.3075 -88501.5842 -53353.5916 306.8010 -12237.8206 -253.1909 456369.3391 2.0576 4.7135 SMD 3621700 -12.5939 -5.523 -30.5271 0 0 -108.336 PRESSURE: 3621700 -11728.1 -59.56 -117.998 -59.56 -11865.1 348.816 -117.251 334.51 -13046.1 GPRESSURE: 3621700 639.352 112.646 105.81 73.6336 212.225 195.919 265.547 255.907 -1209.23 PRESSAVG: 3621700 764.392 -26.5532 92.347 -26.5532 113.499 44.9699 99.3829 37.3985 -963.703 GPRESSAVG: 3621700 765.01 -34.5849 91.5507 -26.1631 114.361 41.779 84.077 38.1839 -966.302 ENERGY: 3621700 6262.9275 12241.1170 5019.6748 256.4692 -113454.7274 1270.4984 0.7849 0.0000 34917.1765 -53486.0790 305.9226 -88403.2555 -53301.8912 306.7626 -12213.1216 -119.2176 455900.1122 -28.6040 -28.9772 SMD 3621800 -12.5761 -5.4842 -30.6514 0 0 -65.5329 PRESSURE: 3621800 -11315.2 49.3848 337.408 49.3848 -12115.4 253.211 339.66 247.147 -13356.8 GPRESSURE: 3621800 1042.32 202.199 301.621 -47.3232 159.588 211.034 345.81 48.5778 -1216.16 PRESSAVG: 3621800 719.508 45.8518 68.847 45.8518 376.282 82.4036 69.2557 69.6066 -1023.39 GPRESSAVG: 3621800 718.551 60.0892 76.9863 42.5493 374.191 86.4439 57.2728 79.8098 -1018.68 ENERGY: 3621800 6370.6135 12125.6820 5034.2137 242.3471 -113456.7940 1300.9780 0.9820 0.0000 34972.3092 -53409.6685 306.4056 -88381.9777 -53228.0248 307.6073 -12262.4670 -4.7523 455083.2800 24.1329 24.6866 SMD 3621900 -12.7948 -5.5549 -30.5843 0 0 -89.1628 PRESSURE: 3621900 -11953.3 288.22 539.117 288.22 -12310 38.6601 543.671 40.4426 -12567 GPRESSURE: 3621900 390.001 377.408 341.485 1.15378 -67.902 23.939 396.954 -67.5771 -805.793 PRESSAVG: 3621900 701.681 79.385 104.502 79.385 297.286 33.1032 107.397 30.8027 -883.646 GPRESSAVG: 3621900 709.717 66.8658 99.1913 88.3617 288.598 40.5197 112.482 22.4657 -888.795 ENERGY: 3621900 6294.8200 12160.2232 5045.1360 259.2729 -113537.0447 1219.5215 1.2275 0.0000 35190.3496 -53366.4942 308.3160 -88556.8437 -53186.8054 308.0382 -12276.7635 -161.2315 455010.3807 38.4401 36.5063 SMD 3622000 -12.3383 -5.73037 -30.74 0 0 -35.4311 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3622000 -11990.5 -67.8031 190.691 -67.8031 -11854.8 92.2509 197.408 99.0426 -12263.4 GPRESSURE: 3622000 764.027 87.7769 159.428 -74.5784 565.517 -20.4372 175.534 73.5076 -221.572 PRESSAVG: 3622000 624.113 83.9575 1.00017 83.9575 292.775 38.755 7.78478 40.3246 -923.819 GPRESSAVG: 3622000 619.374 82.4325 4.63839 76.4961 299.472 27.918 4.6642 47.1509 -919.848 TIMING: 3622000 CPU: 54234.9, 0.0230058/step Wall: 54234.9, 0.0230058/step, 23.2422 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3622000 6280.8527 12245.5828 5003.6516 241.8539 -113863.2785 1419.3030 0.8031 0.0000 35295.3463 -53375.8851 309.2359 -88671.2314 -53190.6773 308.4377 -12036.2456 369.3237 453666.1294 -2.3102 -0.3339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3622000 WRITING COORDINATES TO DCD FILE AT STEP 3622000 WRITING COORDINATES TO RESTART FILE AT STEP 3622000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3622000 FINISHED WRITING RESTART VELOCITIES SMD 3622100 -12.1776 -5.72956 -30.5751 0 0 -93.0681 PRESSURE: 3622100 -11796.7 -317.169 -117.468 -317.169 -11702.8 -63.3343 -115.306 -64.3529 -12691.2 GPRESSURE: 3622100 826.933 50.2683 -99.8758 57.9569 476.339 -85.9628 206.02 56.5568 -785.652 PRESSAVG: 3622100 537.278 102.406 8.15508 102.406 294.096 59.5236 9.31874 64.8067 -833.601 GPRESSAVG: 3622100 542.766 110.355 -3.19873 93.2644 290.334 62.7876 19.9606 64.1386 -837.91 ENERGY: 3622100 6351.0916 12121.1822 5055.1121 245.4337 -113464.2772 1338.2282 0.2347 0.0000 35062.3010 -53290.6937 307.1941 -88352.9948 -53114.4617 308.6371 -12063.5588 172.5400 454737.2704 -0.7423 -1.6032 SMD 3622200 -12.2426 -5.65538 -30.679 0 0 -57.3273 PRESSURE: 3622200 -11592.3 237.769 -10.0382 237.769 -12395.9 9.768 -1.53954 6.07035 -12884.9 GPRESSURE: 3622200 789.201 264.713 46.4785 243.848 73.7477 26.0251 125.144 -93.6659 -930.255 PRESSAVG: 3622200 685.034 56.2035 58.576 56.2035 311.153 25.0624 67.6305 21.8223 -975.794 GPRESSAVG: 3622200 676.426 49.9484 71.9316 63.3903 316.55 34.2733 61.2359 12.6127 -975.172 ENERGY: 3622200 6406.9223 12130.8829 5044.6670 258.8376 -113443.4496 1103.1606 0.7776 0.0000 35182.9087 -53315.2929 308.2508 -88498.2016 -53134.1077 308.1848 -12291.0314 -22.4353 454823.2205 6.7975 5.9346 SMD 3622300 -12.1915 -5.40206 -30.5834 0 0 -90.8643 PRESSURE: 3622300 -11306.4 429.821 117.358 429.821 -12154.3 78.5351 127.1 69.8416 -12697.5 GPRESSURE: 3622300 1009.23 351.917 127.705 227.168 511.466 72.3989 26.7475 -16.6176 -856.72 PRESSAVG: 3622300 719.008 133.123 113.732 133.123 173.516 42.7075 123.143 34.6094 -925.725 GPRESSAVG: 3622300 719.593 132.053 106.732 129.586 174.531 33.791 125.306 36.2433 -928.502 ENERGY: 3622300 6336.5818 12136.2718 5065.9403 238.2364 -113484.5476 1204.4517 0.7645 0.0000 35135.0357 -53367.2653 307.8313 -88502.3010 -53174.6580 308.0219 -12052.7382 221.3256 454817.9453 -11.0671 -11.4591 SMD 3622400 -12.1241 -5.41283 -30.6178 0 0 -79.2748 PRESSURE: 3622400 -11596.8 525.928 76.4985 525.928 -12350.8 91.6847 85.5546 78.4281 -12944.1 GPRESSURE: 3622400 891.333 283.837 237.443 172.052 -59.3766 99.363 -4.15915 46.2934 -919.529 PRESSAVG: 3622400 705.629 45.9457 9.20293 45.9457 230.413 40.1356 17.0527 28.687 -954.443 GPRESSAVG: 3622400 714.48 46.7527 10.5226 57.1824 223.931 48.5589 17.9357 28.3421 -951.75 ENERGY: 3622400 6347.9175 12159.0759 4992.5260 266.0288 -113584.9325 1216.9664 1.3679 0.0000 35175.7318 -53425.3182 308.1879 -88601.0500 -53241.0136 308.9043 -12297.2349 -29.1910 454103.8892 -6.1334 -4.4463 SMD 3622500 -12.5614 -5.58009 -30.5801 0 0 -92.731 PRESSURE: 3622500 -11564.7 183.155 118.414 183.155 -11967.7 -9.392 131.475 -25.1808 -13550.6 GPRESSURE: 3622500 546.979 74.4163 123.885 59.7241 244.155 -139.201 100.704 -147.251 -1325.84 PRESSAVG: 3622500 691.176 21.3557 67.3366 21.3557 377.152 -13.4555 77.2688 -29.6365 -1075.52 GPRESSAVG: 3622500 690.335 29.7031 58.2192 21.8532 372.121 -25.496 80.4498 -22.2866 -1072.22 ENERGY: 3622500 6362.0857 12165.5918 5020.3581 247.8179 -113474.8582 1071.8693 1.6017 0.0000 35153.7276 -53451.8060 307.9951 -88605.5337 -53264.5259 308.8228 -12360.9992 -178.2340 454702.0112 -2.3972 -3.2535 SMD 3622600 -12.5772 -5.53004 -30.5576 0 0 -100.873 PRESSURE: 3622600 -11960.2 -169.531 322.962 -169.531 -12925.4 348.01 328.809 336.755 -13680.5 GPRESSURE: 3622600 112.431 -151.122 298.94 -130.978 -39.5618 257.611 93.0598 317.067 -1533.96 PRESSAVG: 3622600 810.039 20.4367 111.714 20.4367 298.718 56.1787 123.063 45.5677 -1029.49 GPRESSAVG: 3622600 805.184 19.6873 121.251 19.223 305.322 67.2096 113.877 32.6059 -1029.35 ENERGY: 3622600 6390.8202 12207.5405 5056.5027 256.3290 -113223.8477 884.9885 0.6460 0.0000 35091.7398 -53335.2810 307.4520 -88427.0208 -53144.8885 307.6291 -12855.3530 -487.0288 454962.5350 26.4212 27.0515 SMD 3622700 -12.071 -5.50983 -30.7951 0 0 -18.7121 PRESSURE: 3622700 -11567.1 -36.0973 306.557 -36.0973 -12572.7 54.2692 308.671 53.7321 -13357.1 GPRESSURE: 3622700 666.534 -201.149 327.894 -5.54973 128.276 107.118 97.9611 95.3283 -976.09 PRESSAVG: 3622700 693.021 65.4958 12.1283 65.4958 337.516 43.6534 14.833 36.0638 -1102.35 GPRESSAVG: 3622700 691.217 52.5417 18.8549 64.8976 337.662 39.0986 20.4393 41.426 -1098.38 ENERGY: 3622700 6411.1002 12050.0728 5037.9697 249.5182 -113390.5465 1115.8672 0.5529 0.0000 35110.3204 -53415.1451 307.6148 -88525.4655 -53230.3036 308.5302 -12498.9673 -60.4264 454978.6987 -23.9387 -23.1673 SMD 3622800 -11.9914 -5.36829 -30.6743 0 0 -61.0272 PRESSURE: 3622800 -11318.6 -194.121 -37.4155 -194.121 -12132.1 9.86275 -35.3344 13.6289 -13009.5 GPRESSURE: 3622800 796.97 5.65679 -6.06056 0.179761 54.927 59.8347 -91.5675 165.539 -859.734 PRESSAVG: 3622800 814.05 48.7763 18.1544 48.7763 254.269 -12.5349 18.6207 -7.69545 -999.947 GPRESSAVG: 3622800 812.102 59.8252 14.8102 40.0508 255.523 0.503193 15.3049 -20.3828 -1005.48 ENERGY: 3622800 6399.7927 12059.3797 5023.8901 258.6583 -113484.4768 1177.0523 0.3021 0.0000 35128.6932 -53436.7083 307.7758 -88565.4015 -53256.5454 308.1418 -12153.4250 -2.6123 454764.4080 22.7906 20.7137 SMD 3622900 -11.8289 -5.60315 -30.7391 0 0 -38.8617 PRESSURE: 3622900 -11230.8 -431.57 64.7734 -431.57 -11822 161.451 72.6912 156.87 -13473.7 GPRESSURE: 3622900 749.956 -191.934 148.33 -255.244 152.827 167.135 52.0559 98.6366 -1197.01 PRESSAVG: 3622900 798.005 -125.034 27.7384 -125.034 318.635 -3.67296 33.9663 -2.41377 -1242.41 GPRESSAVG: 3622900 799.276 -120.252 25.6587 -115.206 311.354 -23.5165 33.4297 6.68637 -1230.23 ENERGY: 3622900 6322.8983 12104.4294 5090.0680 255.9687 -113612.0584 1206.7459 0.3499 0.0000 35152.8661 -53478.7321 307.9875 -88631.5982 -53291.9026 308.3721 -12175.4877 -98.0744 454132.0506 -41.9233 -39.8659 SMD 3623000 -11.5717 -5.4686 -30.8132 0 0 -13.4904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3623000 -10852.9 248.918 -137.937 248.918 -11294.8 -42.7687 -137.006 -62.8628 -13336.9 GPRESSURE: 3623000 1116.48 108.76 -57.5895 25.6975 457.757 85.3169 -100.811 93.4674 -872.977 PRESSAVG: 3623000 858.111 39.699 -6.21251 39.699 451.369 26.3603 -1.96766 12.6841 -1252.82 GPRESSAVG: 3623000 859.044 31.8485 2.16224 42.2674 454.579 39.2407 -6.01298 16.7709 -1254.9 TIMING: 3623000 CPU: 54257.9, 0.0229601/step Wall: 54257.9, 0.0229601/step, 23.1897 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3623000 6270.8575 12084.1385 5005.1400 254.1285 -113102.4391 1079.1312 1.0585 0.0000 34973.4163 -53434.5687 306.4153 -88407.9850 -53249.7566 308.0300 -11828.1929 233.7532 455406.6985 18.8853 19.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3623000 WRITING COORDINATES TO DCD FILE AT STEP 3623000 WRITING COORDINATES TO RESTART FILE AT STEP 3623000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3623000 FINISHED WRITING RESTART VELOCITIES SMD 3623100 -11.784 -5.19186 -30.9022 0 -0 17.093 PRESSURE: 3623100 -12007.2 107.842 83.7121 107.842 -12570 219.33 83.6146 197.698 -14580.3 GPRESSURE: 3623100 190.519 49.9151 -100.034 156.126 -361.197 207.669 58.65 -11.0237 -2051.79 PRESSAVG: 3623100 846.505 -11.5471 -83.6204 -11.5471 412.788 27.5523 -83.4646 7.73781 -1212.59 GPRESSAVG: 3623100 845.69 -6.34679 -91.8199 -15.7853 419.141 27.656 -79.3504 0.672 -1220.52 ENERGY: 3623100 6371.8460 12205.9150 5009.0961 243.6835 -113197.2683 907.0477 1.4191 0.0000 35085.8321 -53372.4288 307.4002 -88458.2609 -53189.9231 308.0310 -13052.5095 -740.8233 455717.7361 15.5666 14.7710 SMD 3623200 -11.8038 -5.37946 -30.6367 0 0 -75.4904 PRESSURE: 3623200 -10806.6 -176.88 -295.626 -176.88 -11289.7 549.452 -290.439 527.122 -13256.7 GPRESSURE: 3623200 1006.79 -83.3929 -229.635 -326.181 774.919 487.279 -295.646 391.543 -867.822 PRESSAVG: 3623200 889.345 -19.4847 -126.673 -19.4847 377.039 24.6941 -124.522 0.87869 -1262.92 GPRESSAVG: 3623200 889.471 -22.6948 -126.173 -17.5096 367.597 16.7792 -124.693 -0.566297 -1260.52 ENERGY: 3623200 6333.9633 12219.8525 5027.6729 236.2683 -113319.7201 1183.5928 1.4882 0.0000 34883.6036 -53433.2784 305.6284 -88316.8820 -53255.7494 307.6008 -11784.3269 304.6293 455177.2746 1.1537 -1.1505 LDB: ============= START OF LOAD BALANCING ============== 54270.1 LDB: ============== END OF LOAD BALANCING =============== 54270.1 SMD 3623300 -11.9323 -5.33801 -30.7682 0 0 -30.1469 PRESSURE: 3623300 -11479.3 -23.1791 -30.5174 -23.1791 -11992.3 -231.794 -22.9587 -254.691 -14032.5 GPRESSURE: 3623300 906.706 -130.847 96.9923 -197.072 578.006 -104.876 -12.2795 -217.658 -1520.36 PRESSAVG: 3623300 739.456 -2.46342 -48.7287 -2.46342 331.068 -37.6348 -40.4909 -61.0939 -1225.31 GPRESSAVG: 3623300 738.289 0.0117068 -39.9188 -11.0887 334.239 -33.1704 -39.4245 -45.707 -1224.23 ENERGY: 3623300 6343.1155 12056.1595 4973.2139 255.5879 -113581.7304 1229.6388 1.6014 0.0000 35226.4130 -53496.0002 308.6319 -88722.4132 -53318.3325 307.7029 -12501.3395 -11.8820 454503.5626 -51.5967 -50.5684 LDB: ============= START OF LOAD BALANCING ============== 54272.4 LDB: TIME 54272.4 LOAD: AVG 1.52201 MAX 1.55965 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2379 LDB: TIME 54272.4 LOAD: AVG 1.52201 MAX 1.55965 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2379 LDB: ============== END OF LOAD BALANCING =============== 54272.4 SMD 3623400 -11.6971 -5.4509 -30.7762 0 0 -27.716 PRESSURE: 3623400 -11334.7 54.6549 30.3087 54.6549 -12322.4 12.9221 41.7488 -7.36084 -13604.3 GPRESSURE: 3623400 866.332 -121.484 158.481 -51.5719 427.249 -31.7126 -41.734 -138.546 -1193.87 PRESSAVG: 3623400 839.394 -36.6674 33.8538 -36.6674 349.155 -8.52639 45.0419 -24.7354 -1176.29 GPRESSAVG: 3623400 829.362 -37.4779 30.2405 -41.028 353.755 -20.1223 48.4621 -27.2279 -1178.13 ENERGY: 3623400 6434.2325 12025.0096 5062.8604 258.5004 -113508.9612 1262.5828 1.4710 0.0000 35074.7439 -53389.5606 307.3031 -88464.3044 -53213.3751 308.5317 -12420.4966 33.2361 454675.2952 4.0863 1.6640 SMD 3623500 -11.7041 -5.43476 -30.7872 0 0 -24.25 PRESSURE: 3623500 -11166.8 226.262 -50.9132 226.262 -12225.2 78.0156 -38.1012 60.3088 -13791.2 GPRESSURE: 3623500 583.408 190.263 -129.129 24.4582 247.415 11.6932 152.04 -62.8255 -1535.61 PRESSAVG: 3623500 809.806 -33.5533 67.1756 -33.5533 440.209 -23.0923 79.6088 -40.9126 -1130.77 GPRESSAVG: 3623500 817.85 -36.2514 63.2951 -32.4675 426.882 -21.2866 80.5007 -47.5143 -1130.21 ENERGY: 3623500 6461.8940 12137.1799 5054.5074 257.7045 -113377.9084 1048.8894 1.9620 0.0000 35130.0172 -53285.7541 307.7874 -88415.7713 -53103.6491 308.6374 -12394.3887 -234.9289 455344.7578 39.7495 38.1739 SMD 3623600 -11.938 -5.56991 -30.4066 0 0 -156.816 PRESSURE: 3623600 -11460.4 197.797 66.0643 197.797 -12123 -578.369 68.3601 -596.668 -13204.4 GPRESSURE: 3623600 589.941 160.043 -7.51019 -57.6024 279.871 -420.167 73.8603 -365.266 -1100.34 PRESSAVG: 3623600 895.397 -18.5258 -14.2474 -18.5258 187.016 -3.53322 -8.77338 -24.2357 -1087.64 GPRESSAVG: 3623600 895.987 -16.7901 -9.61644 -14.771 200.205 -1.42549 -13.9383 -11.6637 -1084.1 ENERGY: 3623600 6422.4871 12062.8635 5029.5482 251.3363 -113535.4025 1250.2343 1.0958 0.0000 35324.9912 -53192.8461 309.4956 -88517.8373 -53002.3715 308.8047 -12262.6158 -76.8414 455044.9078 -1.7437 4.0314 SMD 3623700 -12.1132 -5.56763 -30.5206 0 0 -117.556 PRESSURE: 3623700 -11069.2 142.242 -180.784 142.242 -11285.9 -4.10166 -184.193 -18.4388 -12863.9 GPRESSURE: 3623700 723.884 316.047 -50.2835 -51.1226 887.563 8.77159 13.0203 -183.785 -736.37 PRESSAVG: 3623700 731.795 -65.5616 40.201 -65.5616 403.884 -89.3817 40.0498 -103.29 -1153.16 GPRESSAVG: 3623700 734.918 -63.1809 38.9158 -61.7483 405.096 -81.6576 42.3359 -119.063 -1155.67 ENERGY: 3623700 6320.1888 12280.0516 5045.0907 245.3485 -113565.4966 1234.9846 2.5030 0.0000 35147.7654 -53289.5640 307.9429 -88437.3294 -53096.8818 308.4119 -11739.6528 291.6924 454436.9652 -5.8278 -5.2188 SMD 3623800 -12.2412 -5.63575 -30.398 0 0 -160.481 PRESSURE: 3623800 -11914.1 -124.79 400.616 -124.79 -12032.5 46.5312 401.174 26.8023 -13410.1 GPRESSURE: 3623800 433.074 54.8456 259.302 12.8625 157.298 113.351 228.426 -128.088 -1323.08 PRESSAVG: 3623800 677.548 39.9503 108.417 39.9503 442.128 51.6046 108.286 35.4142 -1057.23 GPRESSAVG: 3623800 676.699 35.7621 97.4207 47.4904 446.925 48.1771 116.363 36.4303 -1056.66 ENERGY: 3623800 6341.6477 12211.2791 5048.9046 269.9268 -113542.3223 1258.0610 1.5690 0.0000 35160.3112 -53250.6228 308.0528 -88410.9340 -53061.1449 308.7533 -12452.2365 -244.2374 453751.3150 20.8162 22.3209 SMD 3623900 -12.1852 -5.36399 -30.6014 0 0 -90.1961 PRESSURE: 3623900 -11354.5 158.67 279.809 158.67 -11592.4 -217.193 281.099 -237.549 -12606.7 GPRESSURE: 3623900 932.526 219.143 214.466 146.404 893.589 -45.2017 221.944 -169.4 -731.571 PRESSAVG: 3623900 649.555 41.4852 109.122 41.4852 512.365 -80.2943 109.419 -99.4473 -1143.92 GPRESSAVG: 3623900 650.042 45.4436 114.317 28.3372 509.6 -85.8045 107.194 -100.126 -1145.36 ENERGY: 3623900 6269.2320 12125.1861 5021.9191 246.3354 -113469.8344 1121.3511 1.0734 0.0000 35405.2863 -53279.4509 310.1991 -88684.7372 -53090.1777 308.7877 -11851.1708 364.8479 454829.2773 5.9989 4.7602 SMD 3624000 -12.3832 -5.47599 -30.527 0 0 -116.372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3624000 -11687.8 148.94 -24.0212 148.94 -11851.4 -491.386 -20.1647 -515.265 -13459 GPRESSURE: 3624000 692.695 227.162 7.28352 228.6 491.459 -247.986 31.4652 -185.598 -1156.63 PRESSAVG: 3624000 603.945 -30.2378 111.63 -30.2378 470.208 -213.998 112.956 -237.341 -1125.93 GPRESSAVG: 3624000 599.281 -34.4665 118.591 -26.1825 470.09 -207.186 106.655 -227.674 -1126.42 TIMING: 3624000 CPU: 54280.8, 0.0229129/step Wall: 54280.8, 0.0229129/step, 23.1356 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3624000 6470.9223 12067.6583 5033.0443 238.4350 -113788.7374 1426.3167 1.0829 0.0000 35269.1102 -53282.1678 309.0060 -88551.2780 -53098.1526 308.8036 -12332.7222 9.1739 454508.8562 -17.2591 -19.0170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3624000 WRITING COORDINATES TO DCD FILE AT STEP 3624000 WRITING COORDINATES TO RESTART FILE AT STEP 3624000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3624000 FINISHED WRITING RESTART VELOCITIES SMD 3624100 -12.4586 -5.43349 -30.7184 0 0 -50.2443 PRESSURE: 3624100 -11281 -27.1007 -273.753 -27.1007 -12527.4 -395.453 -272.72 -421.174 -13329.4 GPRESSURE: 3624100 1020.8 -168.409 -162.27 -229.513 -34.0458 2.00226 -107.187 29.5064 -1424.15 PRESSAVG: 3624100 684.443 -109.858 -3.11741 -109.858 420.219 -124.735 0.768776 -148.728 -1103.98 GPRESSAVG: 3624100 680.132 -112.658 -1.93008 -103.807 418.498 -130.138 2.67593 -150.738 -1099.76 ENERGY: 3624100 6456.9133 12149.1542 5018.5250 257.7352 -113549.2310 1251.2708 1.3971 0.0000 35047.8687 -53366.3668 307.0676 -88414.2355 -53185.8958 308.2637 -12379.2605 -145.8001 454840.1213 0.2279 -0.3773 SMD 3624200 -12.2588 -5.57598 -30.4598 0 0 -140.433 PRESSURE: 3624200 -11442.7 167.565 169.989 167.565 -11996.2 -661.382 174.228 -694.066 -13183.8 GPRESSURE: 3624200 864.614 -54.9459 37.0164 11.4159 253.847 -316.846 3.22105 -421.57 -916.601 PRESSAVG: 3624200 777.577 -31.6769 4.1341 -31.6769 260.672 -134.934 6.87625 -161.708 -1072.6 GPRESSAVG: 3624200 781.118 -32.8401 -11.4869 -39.9382 257.855 -130.461 2.74134 -166.851 -1074.25 ENERGY: 3624200 6384.4511 12097.8911 5028.1202 238.7055 -113228.3288 1199.8364 1.9747 0.0000 34884.9513 -53392.3985 305.6402 -88277.3498 -53214.3644 307.4377 -12207.5500 67.2864 454861.2589 -11.4505 -11.7575 SMD 3624300 -12.4026 -5.48173 -30.5314 0 0 -115.884 PRESSURE: 3624300 -11646.3 559.421 15.3121 559.421 -11679.2 154.329 21.1165 125.705 -13111.5 GPRESSURE: 3624300 760.361 397.041 -56.2811 341.116 276.097 226.006 51.8015 82.4585 -996.744 PRESSAVG: 3624300 803.548 -58.7155 27.6293 -58.7155 323.706 -59.9864 30.1559 -93.7215 -1140.82 GPRESSAVG: 3624300 812.367 -52.2091 35.9013 -67.3451 326.985 -60.114 44.1203 -96.0783 -1149 ENERGY: 3624300 6256.0254 12216.5059 5020.4659 242.5527 -113566.3795 1363.6488 1.9383 0.0000 35038.5688 -53426.6737 306.9861 -88465.2424 -53239.3990 308.0893 -12145.6889 13.2380 454674.4090 -4.5231 -3.2153 SMD 3624400 -12.604 -5.5087 -30.5946 0 0 -94.2956 PRESSURE: 3624400 -11109 393.963 91.1607 393.963 -11662.4 -172.866 98.8745 -197.779 -12918.3 GPRESSURE: 3624400 881.557 207.148 59.1787 125.522 400.429 -214.299 47.3154 -229.075 -679.673 PRESSAVG: 3624400 849.894 53.9391 22.672 53.9391 240.013 -73.4826 29.9858 -97.1506 -1093.88 GPRESSAVG: 3624400 841.121 44.593 29.0659 65.3421 235.768 -81.462 12.7407 -96.9604 -1083.34 ENERGY: 3624400 6356.4204 12103.4100 5047.9200 255.8070 -113359.8829 1155.0288 2.1678 0.0000 34949.2520 -53489.8770 306.2036 -88439.1290 -53307.2070 306.9195 -11896.5418 200.7713 455645.2798 -1.3253 -2.1519 SMD 3624500 -12.7427 -5.14678 -30.4854 0 0 -132.549 PRESSURE: 3624500 -10813.1 498.092 275.996 498.092 -12275.5 32.1645 276.334 9.30527 -13825.3 GPRESSURE: 3624500 912.63 65.0384 255.384 198.854 -86.9639 -0.0430646 181.769 -130.839 -1597.39 PRESSAVG: 3624500 796.362 85.3688 -47.4587 85.3688 264.984 -47.9955 -42.7198 -73.1956 -986.113 GPRESSAVG: 3624500 789.36 90.2803 -45.1179 92.9458 270.418 -38.6363 -37.8451 -79.812 -990.45 ENERGY: 3624500 6315.1336 12010.6501 5081.2798 241.3609 -112888.8435 967.5539 2.0313 0.0000 34845.5997 -53425.2343 305.2955 -88270.8340 -53242.0233 306.8760 -12304.6384 -257.2421 456349.1259 25.0777 23.1092 SMD 3624600 -12.3916 -5.33217 -30.3395 0 0 -183.606 PRESSURE: 3624600 -10924.4 308.172 -241.072 308.172 -11999.7 -187.65 -235.486 -212.912 -13020.5 GPRESSURE: 3624600 1014.44 -5.2147 -34.1069 -47.5775 392.619 176.479 -157.567 53.1906 -1122.89 PRESSAVG: 3624600 834.549 46.3712 29.9647 46.3712 194.889 42.3766 33.1492 16.0533 -1045.37 GPRESSAVG: 3624600 839.328 55.5136 25.1838 37.0385 194.54 41.3286 34.2548 25.2879 -1050.28 ENERGY: 3624600 6371.7741 12121.8093 4995.2486 223.6530 -113305.6282 1145.0117 1.9893 0.0000 34996.1884 -53449.9538 306.6148 -88446.1422 -53264.2483 306.9502 -11981.5380 94.7244 455393.8888 -5.3114 -5.4709 SMD 3624700 -12.2993 -5.36561 -30.7744 0 0 -32.8612 PRESSURE: 3624700 -11011.4 254.491 -306.89 254.491 -12079.6 193.957 -304.355 168.631 -13058.9 GPRESSURE: 3624700 1101.61 -97.6075 -88.9678 45.9854 630.049 187.897 -247.234 94.3243 -996.673 PRESSAVG: 3624700 896.233 126.154 -54.0924 126.154 278.293 -8.45158 -49.7522 -34.4968 -1111 GPRESSAVG: 3624700 900.065 128.731 -58.1752 125.542 279.112 -4.53972 -42.9139 -33.889 -1103.81 ENERGY: 3624700 6286.0649 12032.2014 4978.6896 243.2682 -113609.5338 1428.6270 1.4513 0.0000 35161.6492 -53477.5822 308.0645 -88639.2314 -53289.1849 307.7876 -12049.9918 244.9956 455227.2817 21.1758 25.1229 SMD 3624800 -11.9625 -5.71055 -30.5028 0 0 -127.553 PRESSURE: 3624800 -10426.4 186.452 -175.132 186.452 -11969.7 214.888 -175.92 182.03 -13204.7 GPRESSURE: 3624800 1365.31 -37.691 -315.328 90.442 546.885 43.2334 -81.4241 146.094 -882.14 PRESSAVG: 3624800 884.517 146.231 -77.9612 146.231 256.437 7.89111 -78.0349 -22.7848 -1083.04 GPRESSAVG: 3624800 882.242 137.431 -78.3075 143.015 256.839 0.917674 -82.0416 -28.1187 -1088.17 ENERGY: 3624800 6391.5284 12155.3044 4963.1608 238.9183 -113769.7212 1559.7055 1.8796 0.0000 35028.8186 -53430.4057 306.9007 -88459.2242 -53244.3802 307.6612 -11866.9346 343.3529 456390.9387 19.3040 16.9713 SMD 3624900 -12.0111 -5.66927 -30.3697 0 0 -174.137 PRESSURE: 3624900 -10804.3 -219.728 26.3895 -219.728 -11572.7 234.581 27.8821 200.229 -13119.8 GPRESSURE: 3624900 1277.55 -130.445 15.633 -212.247 898.672 131.849 -45.3275 122.973 -712.456 PRESSAVG: 3624900 871.267 20.479 -34.8396 20.479 233.435 9.9493 -33.7974 -25.0655 -1119.25 GPRESSAVG: 3624900 876.324 25.2001 -38.3915 34.5219 231.541 5.79403 -34.289 -20.5158 -1111.03 ENERGY: 3624900 6320.6193 12084.3687 5032.2292 244.5731 -113791.2179 1705.0063 2.2024 0.0000 34970.6811 -53431.5377 306.3914 -88402.2188 -53247.9878 307.2163 -11832.2709 487.9233 455548.0265 -4.8493 -1.0547 SMD 3625000 -12.3391 -5.51126 -30.7933 0 0 -27.3258 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3625000 -11883.1 364.218 32.0878 364.218 -12856.8 69.962 30.2198 47.2033 -13619.8 GPRESSURE: 3625000 442.188 276.95 237.487 134.666 -303.934 5.64566 38.1672 -198.798 -1517.27 PRESSAVG: 3625000 772.846 130.277 -15.1791 130.277 315.299 -43.125 -16.1941 -72.0449 -1147.97 GPRESSAVG: 3625000 774.766 122.913 -4.47842 121.154 312.889 -44.5015 -23.6724 -66.7218 -1150.85 TIMING: 3625000 CPU: 54303.7, 0.022911/step Wall: 54303.7, 0.022911/step, 23.1274 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3625000 6323.7928 12114.9955 5015.5357 252.8313 -113418.9919 1182.3086 1.2914 0.0000 35217.0111 -53311.2255 308.5495 -88528.2366 -53118.1761 308.0324 -12786.5788 -459.6714 455833.8771 -19.9419 -21.0653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3625000 WRITING COORDINATES TO DCD FILE AT STEP 3625000 WRITING COORDINATES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART VELOCITIES SMD 3625100 -12.3033 -5.49608 -30.9058 0 -0 11.3786 PRESSURE: 3625100 -11402.7 -48.4707 440.19 -48.4707 -12152 -58.0958 438.478 -73.2692 -13081.8 GPRESSURE: 3625100 833.075 -189.67 174.492 -179.684 212.164 -60.7466 403.753 -160.119 -1281.4 PRESSAVG: 3625100 849.703 105.931 -94.3062 105.931 311.57 -16.7518 -93.4239 -34.38 -1088.18 GPRESSAVG: 3625100 842.734 99.5423 -99.08 115.65 304.471 -11.86 -87.4041 -41.048 -1090.48 ENERGY: 3625100 6324.4897 12087.6242 5010.7239 242.5293 -113247.1504 1068.3131 0.7033 0.0000 35112.7642 -53400.0027 307.6362 -88512.7668 -53208.2551 308.0721 -12212.1860 -78.7221 456296.5138 24.3659 18.9096 SMD 3625200 -11.8616 -5.76935 -30.3188 0 0 -192.89 PRESSURE: 3625200 -11272.2 382.122 -98.4019 382.122 -12091.9 -117.91 -104.81 -140.749 -13397 GPRESSURE: 3625200 884.644 92.5518 -100.767 320.56 439.476 -71.6522 -83.2931 -233.03 -1154.91 PRESSAVG: 3625200 764.391 143.069 -15.8748 143.069 304.645 37.7808 -20.6826 20.611 -1116.39 GPRESSAVG: 3625200 763.136 148.434 -10.2919 132.711 310.038 38.0174 -26.5649 17.9927 -1118.22 ENERGY: 3625200 6343.8430 12212.3853 4977.8173 258.2749 -113421.7363 1258.2506 1.6110 0.0000 34998.6518 -53370.9023 306.6364 -88369.5541 -53184.9661 308.1108 -12253.6863 56.4040 454587.0461 -15.7845 -15.0169 SMD 3625300 -11.98 -5.83711 -30.3461 0 0 -183.739 PRESSURE: 3625300 -11221.9 85.739 -21.935 85.739 -11648.2 129.601 -26.0024 101.849 -13488.6 GPRESSURE: 3625300 1226.74 220.28 142.152 223.426 564.968 44.7091 -112.464 144.859 -1271.13 PRESSAVG: 3625300 806.94 8.9618 -40.3194 8.9618 336.558 98.9901 -42.2046 69.2184 -1194.84 GPRESSAVG: 3625300 811.275 15.7476 -44.5873 12.9518 335.788 96.5115 -37.2243 68.9749 -1188.92 ENERGY: 3625300 6373.7763 12154.4375 5015.9346 240.4428 -113420.1401 1270.5223 1.5206 0.0000 34997.1613 -53366.3446 306.6234 -88363.5059 -53186.7272 308.0637 -12119.5799 173.5258 454090.7645 -17.1129 -13.9523 SMD 3625400 -12.035 -5.42025 -30.2405 0 0 -220.781 PRESSURE: 3625400 -11720.4 -337.676 -19.8549 -337.676 -11706.6 -139.31 -7.91307 -162.15 -13518.2 GPRESSURE: 3625400 588.849 -261.642 -52.235 -114.75 363.967 -88.1585 -60.744 -211.199 -1332.39 PRESSAVG: 3625400 812.081 -51.5551 -17.3269 -51.5551 316.628 -40.8326 -13.3302 -64.6567 -1078.4 GPRESSAVG: 3625400 812.394 -48.0427 -21.9441 -58.9478 306.177 -40.0632 -4.59429 -58.6696 -1080.42 ENERGY: 3625400 6427.3846 12272.3116 5082.9565 267.6349 -113380.8589 1117.0487 1.7420 0.0000 34916.4239 -53295.3566 305.9160 -88211.7805 -53114.3892 307.9291 -12315.0625 -126.5239 453854.1051 16.7704 12.7174 SMD 3625500 -12.2511 -5.64885 -30.5742 0 0 -105.196 PRESSURE: 3625500 -12007.2 154.298 355.559 154.298 -11701.4 -166.347 371.111 -187.591 -13051.3 GPRESSURE: 3625500 578.179 287.557 216.9 117.864 302.29 -111.15 358.387 -57.4461 -960.719 PRESSAVG: 3625500 759.848 23.9467 106.097 23.9467 222.979 35.7803 119.709 15.1805 -960.374 GPRESSAVG: 3625500 759.01 20.1463 96.0045 23.7836 240.356 39.1045 103.592 16.6771 -963.875 ENERGY: 3625500 6373.2644 12123.7061 4979.2836 242.7678 -113562.2912 1304.0052 2.9147 0.0000 35131.1023 -53405.2470 307.7969 -88536.3493 -53218.5830 308.7722 -12253.3240 -26.7498 453536.6298 7.4843 11.8301 SMD 3625600 -11.9211 -5.47144 -30.5249 0 0 -122.656 PRESSURE: 3625600 -11263.9 140.089 -76.9877 140.089 -11524.6 -44.5335 -67.847 -64.5925 -12942.6 GPRESSURE: 3625600 989.902 -89.6462 -51.7357 81.9629 591.266 -17.7719 43.828 -196.014 -704.829 PRESSAVG: 3625600 835.189 -26.1982 46.3378 -26.1982 274.275 -18.9653 57.4075 -39.9232 -1095.91 GPRESSAVG: 3625600 831.211 -31.6952 60.847 -24.6755 278.413 -28.3778 61.4184 -44.9574 -1088.31 ENERGY: 3625600 6318.3183 12142.5613 5000.9758 253.5314 -113413.0484 1236.4619 2.0091 0.0000 35048.4024 -53410.7883 307.0723 -88459.1907 -53230.8373 307.9835 -11910.3494 292.1133 453403.9168 4.5171 7.1034 SMD 3625700 -12.5983 -5.60823 -30.5113 0 0 -127.735 PRESSURE: 3625700 -11561.3 94.753 244.617 94.753 -12012.7 -200.544 256.714 -219.044 -13233.4 GPRESSURE: 3625700 677.544 -83.2212 361.441 25.3343 123.345 -259.056 109.517 -162.759 -881.357 PRESSAVG: 3625700 835.947 141.863 106.859 141.863 302.709 -37.3988 117.413 -56.2642 -986.858 GPRESSAVG: 3625700 834.211 147.606 106.311 143.711 295.023 -26.5336 124.051 -67.1425 -989.55 ENERGY: 3625700 6420.0542 12043.4964 4976.7612 252.9669 -113272.9361 1224.7844 1.9295 0.0000 35033.7020 -53319.2414 306.9435 -88352.9434 -53142.8866 307.7212 -12269.1641 -26.8225 454345.0022 50.5994 46.5612 SMD 3625800 -12.5467 -5.76674 -30.1929 0 0 -238.68 PRESSURE: 3625800 -11258.4 153.688 -182.961 153.688 -12364.9 184.021 -170.472 162.068 -13145.9 GPRESSURE: 3625800 984.035 95.4229 54.3895 139.67 -25.5388 137.785 47.5886 224.881 -941.498 PRESSAVG: 3625800 819.665 3.43967 52.8757 3.43967 170.615 52.1782 66.9964 31.3586 -1079.32 GPRESSAVG: 3625800 822.155 5.97026 58.0341 4.28089 170.176 53.1284 59.4924 48.2658 -1073.66 ENERGY: 3625800 6446.1827 12069.2555 4948.4728 231.1023 -113191.0517 1060.2713 1.7179 0.0000 35069.7584 -53364.2907 307.2594 -88434.0491 -53182.2740 308.1052 -12256.3991 5.6662 454201.6756 -29.6808 -27.1114 SMD 3625900 -12.0853 -5.45585 -30.5036 0 0 -131.093 PRESSURE: 3625900 -11189 69.1658 -40.5646 69.1658 -12795.3 10.0693 -41.4945 -16.1949 -12883.8 GPRESSURE: 3625900 975.921 70.128 177.908 -43.3245 44.6233 43.248 183.298 -184.201 -891.971 PRESSAVG: 3625900 808.129 101.189 14.5953 101.189 181.393 47.7859 20.5848 24.0958 -973.659 GPRESSAVG: 3625900 812.964 94.5767 13.4207 108.573 181.994 46.1881 18.8851 14.8793 -978.249 ENERGY: 3625900 6487.6396 11996.4172 4958.7229 260.1218 -113299.5987 1177.0645 1.4908 0.0000 34975.9668 -53442.1752 306.4377 -88418.1420 -53269.6774 307.6530 -12289.3806 42.8580 452533.4778 5.2878 5.5697 SMD 3626000 -11.9352 -5.30402 -30.1437 0 0 -256.482 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3626000 -11944.4 -56.4001 -121.493 -56.4001 -12526.4 189.494 -122.642 161.704 -13368.7 GPRESSURE: 3626000 415.321 0.737704 -4.54701 -83.7678 414.748 212.435 -61.9612 94.7797 -1135.59 PRESSAVG: 3626000 699.931 -21.0364 17.9418 -21.0364 213.917 53.3316 13.9623 28.3737 -922.535 GPRESSAVG: 3626000 693.546 -24.027 11.9943 -22.7894 222.231 52.1573 26.0988 31.3735 -935.93 TIMING: 3626000 CPU: 54326.7, 0.0229911/step Wall: 54326.7, 0.0229911/step, 23.2018 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3626000 6431.5101 12194.4434 5019.4532 237.1818 -113437.4926 1090.1702 1.9137 0.0000 35136.9624 -53325.8579 307.8482 -88462.8203 -53142.7941 308.5137 -12613.1549 -101.8415 452650.5606 -2.8953 -6.7176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3626000 WRITING COORDINATES TO DCD FILE AT STEP 3626000 WRITING COORDINATES TO RESTART FILE AT STEP 3626000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3626000 FINISHED WRITING RESTART VELOCITIES SMD 3626100 -12.3502 -5.24156 -30.6824 0 0 -69.6835 PRESSURE: 3626100 -11669.3 -13.9832 236.564 -13.9832 -12154.1 421.771 241.199 396.749 -13539.7 GPRESSURE: 3626100 579.677 -117.787 318.579 -26.0424 -38.5878 318.456 268.146 272.106 -1251.55 PRESSAVG: 3626100 759.533 -1.10043 71.3346 -1.10043 214.399 53.7799 72.5954 28.68 -946.597 GPRESSAVG: 3626100 765.569 9.6864 68.5727 -1.78829 200.202 48.4881 71.1567 28.6859 -941.86 ENERGY: 3626100 6394.7833 12139.3866 5020.0901 235.6933 -113477.2721 1137.9872 2.2617 0.0000 35240.6442 -53306.4258 308.7566 -88547.0700 -53121.8657 308.6732 -12454.3613 -236.8197 453909.5681 9.1116 7.9704 SMD 3626200 -12.6428 -5.43978 -29.7768 0 0 -384.621 PRESSURE: 3626200 -10777.3 133.815 7.08098 133.815 -12250.3 49.1281 15.5706 31.5983 -12997.7 GPRESSURE: 3626200 1274.57 67.849 89.5116 235.978 68.2783 179.245 64.9404 2.44611 -1114.94 PRESSAVG: 3626200 831.105 84.1081 1.45726 84.1081 233.246 32.6772 8.35742 9.06521 -1093.09 GPRESSAVG: 3626200 829.209 71.4158 9.62772 84.8795 232.795 28.9662 -3.19048 5.09583 -1083.63 ENERGY: 3626200 6452.9253 12161.6318 5029.2494 240.3275 -113430.5663 1179.6649 1.5366 0.0000 35006.2323 -53358.9986 306.7028 -88365.2309 -53174.4122 307.6662 -12008.4302 75.9669 454543.6185 -9.5790 -7.2084 SMD 3626300 -12.5385 -5.34748 -30.2634 0 0 -215.946 PRESSURE: 3626300 -11021.8 -180.635 -76.4616 -180.635 -12247.1 93.6775 -69.4921 78.7367 -13091.8 GPRESSURE: 3626300 1034.44 -179.484 -97.3772 -187.884 170.734 -92.3429 -61.1798 -59.1048 -933.779 PRESSAVG: 3626300 826.244 88.6465 -88.3402 88.6465 270.11 53.3157 -81.3347 36.8216 -1083.27 GPRESSAVG: 3626300 824.77 86.3061 -88.1296 78.585 275.503 64.7778 -70.8148 36.5547 -1086.19 ENERGY: 3626300 6315.2816 12095.3061 4991.0146 255.4235 -113630.4189 1213.2338 1.2529 0.0000 35367.7994 -53391.1069 309.8707 -88758.9063 -53200.9413 308.8555 -12120.2724 90.4646 454391.7400 4.3609 4.6949 SMD 3626400 -11.8014 -5.2869 -30.6402 0 0 -85.3814 PRESSURE: 3626400 -10849.8 189.151 124.156 189.151 -12600.4 167.848 135.858 153.398 -13334.4 GPRESSURE: 3626400 816.704 152.81 196.992 194.342 158.331 61.0852 169.043 -47.2155 -1125.66 PRESSAVG: 3626400 806.258 84.676 -22.0934 84.676 179.848 -20.177 -12.7053 -34.0655 -981.989 GPRESSAVG: 3626400 805.769 94.838 -21.1944 83.8032 182.291 -22.0707 -11.2106 -30.5189 -980.078 ENERGY: 3626400 6330.5441 12116.7893 4975.4840 234.4982 -113034.7954 981.0330 2.2010 0.0000 35030.5346 -53363.7113 306.9158 -88394.2459 -53174.8777 308.8497 -12261.5463 -50.2080 455131.8875 1.3723 2.6604 SMD 3626500 -12.2264 -4.85332 -30.6231 0 0 -91.6929 PRESSURE: 3626500 -11348.8 218.761 -50.4626 218.761 -12199.6 427.741 -45.3364 404.84 -12878.6 GPRESSURE: 3626500 766.31 207.354 125.127 107.292 378.267 339.485 165.251 417.106 -974.535 PRESSAVG: 3626500 717.586 16.7531 -24.8601 16.7531 270.156 131.687 -17.3728 107.627 -968.508 GPRESSAVG: 3626500 721.368 18.6376 -24.3698 20.2791 270.01 126.424 -15.4013 100.454 -981.564 ENERGY: 3626500 6405.9380 12166.3301 4994.4939 241.1959 -113285.8127 1102.6114 2.1934 0.0000 34952.3135 -53420.7365 306.2304 -88373.0500 -53242.5378 307.8244 -12142.3345 56.6806 453908.4232 6.4114 3.2713 SMD 3626600 -12.2836 -5.15027 -30.4422 0 0 -154.869 PRESSURE: 3626600 -12263.5 131.303 -106.737 131.303 -12222.8 146.284 -98.5027 127.578 -13775.3 GPRESSURE: 3626600 124.359 135.487 -48.516 -14.2358 28.2903 89.3811 -179.191 125.893 -1534.05 PRESSAVG: 3626600 640.084 -61.0646 67.5245 -61.0646 380.596 51.0554 74.257 31.6634 -1103.14 GPRESSAVG: 3626600 645.514 -61.3986 63.8983 -63.7552 365.824 56.2007 70.0573 30.9616 -1089.38 ENERGY: 3626600 6426.4819 12037.2089 5024.5357 225.3492 -113201.6713 1032.0643 1.3915 0.0000 35122.8510 -53331.7888 307.7246 -88454.6398 -53146.8835 307.9164 -12753.8576 -460.4687 455514.7087 -27.4869 -26.0142 SMD 3626700 -12.4234 -5.23154 -30.295 0 0 -206.364 PRESSURE: 3626700 -11428.6 -123.422 190.295 -123.422 -11701.9 29.9634 188.653 3.03992 -12612.2 GPRESSURE: 3626700 806.952 -15.0042 79.6849 -109.306 393.803 -37.5225 195.24 82.9191 -660.828 PRESSAVG: 3626700 602.366 -12.5262 42.249 -12.5262 436.075 22.998 46.6251 1.29885 -1029.85 GPRESSAVG: 3626700 593.908 -17.6293 50.9821 3.33783 444.516 16.6221 37.5471 2.44571 -1036.12 ENERGY: 3626700 6343.0038 12119.7252 5097.9560 244.8594 -113174.6436 1077.3317 1.6497 0.0000 34900.6673 -53389.4504 305.7779 -88290.1177 -53204.1550 307.7484 -11914.2588 179.9755 453914.6726 2.8633 0.7693 SMD 3626800 -11.9696 -5.22107 -30.5821 0 0 -106.965 PRESSURE: 3626800 -11846.4 -136.117 -218.226 -136.117 -12010.8 44.4416 -209.257 10.771 -13044 GPRESSURE: 3626800 439.86 -39.5898 -219.011 -277.778 380.145 179.429 -148.939 -8.90331 -1039.68 PRESSAVG: 3626800 677.427 -38.2331 16.9922 -38.2331 288.348 12.5938 19.2655 -16.6172 -1032.7 GPRESSAVG: 3626800 672.969 -32.4678 2.39323 -36.0299 287.451 17.0806 25.3728 -18.6459 -1030.95 ENERGY: 3626800 6338.8591 12085.3477 5024.7643 254.3800 -113464.9963 1213.7272 2.6872 0.0000 35063.1487 -53482.0821 307.2015 -88545.2308 -53295.9693 307.9727 -12300.3924 -73.2237 454230.4066 -22.3066 -23.5088 SMD 3626900 -12.2178 -5.29109 -30.6013 0 0 -100.631 PRESSURE: 3626900 -11714.5 49.4952 86.7088 49.4952 -12082.9 65.3455 84.9427 39.6885 -13613.3 GPRESSURE: 3626900 460.056 -117.021 -138.306 -185.468 89.0816 102.053 154.933 -82.6531 -1435.39 PRESSAVG: 3626900 720.111 -11.2331 -56.8174 -11.2331 295.044 70.7585 -52.5425 40.4874 -1005.3 GPRESSAVG: 3626900 723.369 -17.802 -43.883 -15.8342 294.522 72.5885 -56.9317 46.317 -1002.87 ENERGY: 3626900 6302.5030 11973.6679 4961.2815 244.1643 -113228.2170 1086.6362 2.1642 0.0000 35239.1537 -53418.6462 308.7435 -88657.8000 -53230.9143 307.9261 -12470.2267 -295.4184 454850.3842 3.2846 5.0062 SMD 3627000 -12.436 -5.51022 -30.5062 0 0 -134.031 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3627000 -11030.4 -163.667 16.7956 -163.667 -11780.2 6.52654 20.1357 -21.9342 -13679.7 GPRESSURE: 3627000 982.619 -15.2965 -42.4557 -68.2847 567.897 -113.002 2.55444 49.5878 -1303.27 PRESSAVG: 3627000 749.867 -22.8466 -86.3173 -22.8466 326.331 75.6335 -84.3361 47.4262 -1070.33 GPRESSAVG: 3627000 751.045 -28.3524 -100.19 -13.375 334.831 79.4482 -72.357 43.151 -1063.64 TIMING: 3627000 CPU: 54349.6, 0.0229126/step Wall: 54349.6, 0.0229126/step, 23.1163 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3627000 6289.5159 12076.9578 4959.2279 257.1405 -113524.8493 1327.2301 1.9620 0.0000 35183.6570 -53429.1582 308.2573 -88612.8152 -53237.7974 308.2181 -12163.4136 82.4159 454760.5409 1.9576 7.4103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3627000 WRITING COORDINATES TO DCD FILE AT STEP 3627000 WRITING COORDINATES TO RESTART FILE AT STEP 3627000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3627000 FINISHED WRITING RESTART VELOCITIES SMD 3627100 -12.2537 -5.36774 -30.4334 0 0 -159.651 PRESSURE: 3627100 -11450 136.979 -188.046 136.979 -12468.7 115.092 -181.66 85.7606 -13248 GPRESSURE: 3627100 568.823 253.389 -210.411 86.0587 -131.366 123.077 -121.553 84.2664 -1114 PRESSAVG: 3627100 863.878 74.5343 -33.8892 74.5343 414.659 -26.8919 -28.1569 -54.2019 -1163.99 GPRESSAVG: 3627100 856.748 71.5186 -36.636 74.1734 413.142 -21.9351 -29.7013 -51.9467 -1171.4 ENERGY: 3627100 6452.3926 12178.4120 4960.8669 244.0851 -113344.0118 1143.3163 1.9981 0.0000 35017.1585 -53345.7824 306.7986 -88362.9409 -53163.9621 307.9906 -12388.8801 -225.5155 455208.3749 38.1819 32.8298 SMD 3627200 -12.2697 -5.56912 -30.3303 0 0 -195.826 PRESSURE: 3627200 -10323 -506.439 -267.644 -506.439 -11826.2 265.062 -254.016 249.558 -13121.1 GPRESSURE: 3627200 1642.55 -178.087 -39.9827 -227.546 368.361 76.695 -95.9477 233.791 -837.766 PRESSAVG: 3627200 772.194 -33.0515 82.6857 -33.0515 299.933 -10.315 93.5864 -31.5771 -1095.42 GPRESSAVG: 3627200 772.021 -21.8763 89.9518 -33.3904 299.084 -21.416 88.2163 -22.1006 -1094.45 ENERGY: 3627200 6368.6968 12025.3179 5001.6979 240.5320 -113192.6839 1178.9136 1.1483 0.0000 35032.8693 -53343.5080 306.9362 -88376.3773 -53153.8429 307.3103 -11756.7846 391.0477 455383.0932 -7.7636 -7.7823 LDB: ============= START OF LOAD BALANCING ============== 54361.9 LDB: ============== END OF LOAD BALANCING =============== 54361.9 SMD 3627300 -12.2374 -5.60894 -30.6603 0 0 -81.5202 PRESSURE: 3627300 -11234 109.973 287.616 109.973 -11952.2 4.39112 295.938 -4.38933 -12913.3 GPRESSURE: 3627300 913.304 125.763 208.45 151.983 374.512 -137.041 119.035 201.891 -815.044 PRESSAVG: 3627300 813.697 -74.147 149.961 -74.147 253.362 32.7634 163.895 20.6131 -1086.95 GPRESSAVG: 3627300 815.97 -71.2941 159.877 -83.2979 254.241 27.6259 162.183 12.1027 -1093.51 ENERGY: 3627300 6380.8773 12124.5704 4990.7566 264.3172 -113281.1663 1078.4396 1.1846 0.0000 35185.6252 -53255.3954 308.2746 -88441.0206 -53073.6169 308.0007 -12033.1618 157.5909 454501.4764 -6.6299 -7.7653 LDB: ============= START OF LOAD BALANCING ============== 54364.1 LDB: TIME 54364.1 LOAD: AVG 1.51185 MAX 1.55691 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22658 LDB: TIME 54364.1 LOAD: AVG 1.51185 MAX 1.55691 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22658 LDB: ============== END OF LOAD BALANCING =============== 54364.2 SMD 3627400 -11.7215 -5.36826 -30.3899 0 0 -175.821 PRESSURE: 3627400 -11726.7 105.789 350.867 105.789 -12531.4 74.5836 361.508 63.0697 -13829.4 GPRESSURE: 3627400 349.202 17.5556 73.6643 -17.5373 -189.948 79.4781 192.565 180.706 -1590.15 PRESSAVG: 3627400 901.48 20.4994 25.9968 20.4994 248.706 111.246 35.174 101.407 -1126.05 GPRESSAVG: 3627400 898.711 21.6636 12.7745 4.24302 241.009 120.466 28.2833 105.872 -1117.52 ENERGY: 3627400 6517.8633 12173.9603 4981.7030 239.8424 -113469.5791 1279.6611 1.4907 0.0000 35110.2132 -53164.8451 307.6139 -88275.0583 -52980.9243 308.5489 -12695.8139 -476.9652 455027.2021 8.0449 7.4011 SMD 3627500 -11.9822 -5.45998 -30.5664 0 0 -114.863 PRESSURE: 3627500 -11155.8 -163.517 69.1916 -163.517 -11796.4 -84.125 82.9031 -103.625 -12746.2 GPRESSURE: 3627500 1083.87 -380.986 -51.3588 -156.005 398.227 26.0558 88.2301 -62.4779 -806.725 PRESSAVG: 3627500 996.095 -35.6022 65.6813 -35.6022 292.596 95.0061 79.935 80.0761 -1274.54 GPRESSAVG: 3627500 998.27 -44.3929 70.7372 -21.7581 292.983 102.717 84.346 71.4569 -1271.23 ENERGY: 3627500 6429.0155 12214.7471 5015.0637 240.7569 -113654.0553 1454.3981 2.6136 0.0000 35135.9941 -53161.4664 307.8397 -88297.4605 -52974.8980 308.5472 -11899.4688 225.1244 454288.6226 4.7179 6.6739 SMD 3627600 -12.0553 -4.91877 -30.6662 0 0 -80.5363 PRESSURE: 3627600 -11331.9 -327.039 62.5933 -327.039 -12173.8 -337.217 79.1441 -359.99 -13574.1 GPRESSURE: 3627600 804.789 -266.68 -47.2342 -367.287 322.274 -297.342 102.682 -64.2416 -1673.54 PRESSAVG: 3627600 862.395 -12.3538 150.422 -12.3538 315.552 -72.99 164.323 -93.6263 -1278.72 GPRESSAVG: 3627600 865.198 -11.5136 146.27 -20.21 315.828 -90.0286 162.798 -79.9373 -1280.38 ENERGY: 3627600 6336.3047 12080.0859 5077.6243 242.1231 -113342.1199 1291.6944 3.1323 0.0000 35139.8258 -53171.3293 307.8733 -88311.1551 -52989.8425 308.1890 -12359.9029 -182.1577 455464.7048 -33.5894 -33.1174 SMD 3627700 -12.106 -5.28822 -30.4908 0 0 -141.816 PRESSURE: 3627700 -10843.5 113.254 236.09 113.254 -12166.7 -242.967 248.335 -266.701 -12892.8 GPRESSURE: 3627700 1363.75 -324.667 261.032 -67.7505 434.988 33.9075 181.19 -115.73 -686.25 PRESSAVG: 3627700 824.128 5.65693 119.526 5.65693 388.693 26.5834 133.31 4.15621 -1232.21 GPRESSAVG: 3627700 823.222 6.62599 125.038 6.95953 389.38 31.319 139.154 -5.66653 -1229.22 ENERGY: 3627700 6390.7493 12044.4211 5044.9830 256.4648 -113609.4905 1567.2481 2.4578 0.0000 35098.4584 -53204.7079 307.5109 -88303.1664 -53017.2745 307.9032 -11967.6302 370.8299 455326.3303 -6.4623 -5.5390 SMD 3627800 -12.0735 -5.31682 -30.1273 0 0 -268.443 PRESSURE: 3627800 -11475.5 201.458 437.21 201.458 -11616.8 -267.311 450.041 -284.111 -12963.5 GPRESSURE: 3627800 887.955 -71.0766 526.912 232.095 527.935 -67.7035 288.362 -168.149 -909.488 PRESSAVG: 3627800 817.158 -59.6541 14.42 -59.6541 485.336 92.5708 26.5433 70.6199 -1219.74 GPRESSAVG: 3627800 818.408 -59.8129 15.0223 -47.9551 485.806 98.1898 26.8522 71.4925 -1221.99 ENERGY: 3627800 6423.4986 12072.1423 5018.3381 218.6799 -113485.8303 1544.9531 1.9072 0.0000 35056.5205 -53149.7905 307.1434 -88206.3110 -52967.3676 308.3811 -12018.6147 168.8004 455456.5412 27.5837 27.4064 SMD 3627900 -11.9775 -5.20417 -30.4032 0 0 -172.924 PRESSURE: 3627900 -11762.5 293.615 -140.768 293.615 -12268 216.128 -130.215 203.756 -13858.7 GPRESSURE: 3627900 406.67 160.421 -222.737 311.807 -76.8498 187.286 -124.997 218.476 -1845.71 PRESSAVG: 3627900 781.915 -0.85113 47.2574 -0.85113 441.496 -15.2129 58.1217 -28.3159 -1221.56 GPRESSAVG: 3627900 783.316 -0.668638 45.632 1.89141 443.146 -17.7503 43.1025 -34.6128 -1226.06 ENERGY: 3627900 6414.8645 12079.5105 5004.2404 239.6386 -113470.1762 1221.9186 1.7379 0.0000 35277.3173 -53230.9483 309.0779 -88508.2657 -53048.9993 308.8383 -12629.7436 -505.2960 456192.1774 0.6169 0.1342 SMD 3628000 -12.2262 -5.219 -30.5791 0 0 -112.171 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3628000 -11259.5 320.926 -30.5158 320.926 -11564.1 -269.911 -20.4316 -279.698 -13570.5 GPRESSURE: 3628000 1219.88 215.414 145.343 260.787 818.76 -31.5963 280.87 13.1428 -1079.43 PRESSAVG: 3628000 928.256 29.7078 -78.7542 29.7078 392.743 32.6117 -69.8616 23.3747 -1174.75 GPRESSAVG: 3628000 929.536 28.6822 -76.9574 20.9958 387.768 27.2418 -52.3539 28.6721 -1167.42 TIMING: 3628000 CPU: 54372.6, 0.0229725/step Wall: 54372.6, 0.0229725/step, 23.1703 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3628000 6435.0317 11982.1000 4999.7615 237.5765 -113731.4359 1432.6009 1.1910 0.0000 35383.7040 -53259.4703 310.0100 -88643.1743 -53067.4277 309.0502 -12131.3881 319.7370 454924.9116 48.7488 49.9609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3628000 WRITING COORDINATES TO DCD FILE AT STEP 3628000 WRITING COORDINATES TO RESTART FILE AT STEP 3628000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3628000 FINISHED WRITING RESTART VELOCITIES SMD 3628100 -11.982 -5.19409 -30.5207 0 0 -132.807 PRESSURE: 3628100 -12034.9 -199.77 -202.076 -199.77 -12448.2 -403.147 -189.63 -416.155 -13887.7 GPRESSURE: 3628100 211.032 -36.3377 19.9772 -249.647 -182.054 -191.378 135.07 -334.952 -1782.75 PRESSAVG: 3628100 915.2 -75.7168 73.0115 -75.7168 242.155 19.1524 83.0974 8.78942 -1174.48 GPRESSAVG: 3628100 914.352 -71.5586 63.674 -71.571 242.624 14.4772 81.9739 24.3253 -1176.49 ENERGY: 3628100 6428.0475 12162.0682 5031.6081 245.2287 -113302.2984 1023.3231 1.4573 0.0000 35240.0430 -53170.5225 308.7513 -88410.5654 -52986.6930 309.2519 -12790.2780 -584.5902 456381.2000 -5.7097 -6.5047 SMD 3628200 -12.0602 -5.13047 -30.388 0 0 -179.261 PRESSURE: 3628200 -11430.7 -149.334 -45.8725 -149.334 -11879.8 232.563 -45.9752 218.511 -13040.6 GPRESSURE: 3628200 953.104 -36.5689 -121.806 31.9872 235.72 275.193 -163.932 128.824 -774.218 PRESSAVG: 3628200 871.748 -35.3301 21.9128 -35.3301 279.688 116.217 28.0872 100.867 -1196.66 GPRESSAVG: 3628200 876.721 -40.4297 27.0807 -37.5788 282.819 123.53 13.6826 72.9873 -1207.36 ENERGY: 3628200 6440.7257 12136.3585 5034.6404 273.2858 -113460.6154 1245.6350 1.4897 0.0000 35136.7178 -53191.7626 307.8461 -88328.4803 -53009.1112 308.6512 -12117.0480 138.2019 455317.1216 -15.0754 -15.9412 SMD 3628300 -11.4844 -4.94646 -30.618 0 0 -99.7195 PRESSURE: 3628300 -10849.8 198.65 -115.075 198.65 -11436.6 -57.7544 -112.309 -64.1727 -13537.7 GPRESSURE: 3628300 1253.45 97.973 -27.1735 92.6673 629.538 -182.572 -28.7182 -186.899 -1363.97 PRESSAVG: 3628300 868.909 22.8832 63.9128 22.8832 294.137 55.0121 67.017 44.9825 -1115.72 GPRESSAVG: 3628300 856.386 21.0398 68.3903 16.6067 295.784 51.4837 69.9956 56.5223 -1107.36 ENERGY: 3628300 6406.1582 12126.6973 5016.2984 245.6005 -113175.5655 1083.6037 1.0919 0.0000 35102.6355 -53193.4801 307.5475 -88296.1156 -53009.8322 308.1770 -11941.3575 173.0067 455837.9503 15.7744 14.9373 SMD 3628400 -11.9009 -5.29593 -30.6139 0 0 -101.484 PRESSURE: 3628400 -11469.7 -82.2046 250.229 -82.2046 -12053.6 159.743 253.252 146.829 -13135.1 GPRESSURE: 3628400 768.998 -20.4778 272.912 -233.778 173 20.7613 284.798 107.406 -1041.86 PRESSAVG: 3628400 750.492 12.6301 72.9553 12.6301 294.816 97.8831 77.5078 91.3364 -1133.35 GPRESSAVG: 3628400 758.203 4.17959 62.6442 15.5975 297.326 97.5089 82.1796 94.7574 -1132.33 ENERGY: 3628400 6483.8938 12116.9127 5019.2384 244.6269 -113324.6566 1151.9601 2.3523 0.0000 35111.1806 -53194.4917 307.6223 -88305.6723 -53016.3427 308.4686 -12219.4495 -33.2868 455381.8999 -29.3485 -25.6016 SMD 3628500 -11.9263 -5.16329 -30.7195 0 0 -65.1509 PRESSURE: 3628500 -11434.9 184.52 208.613 184.52 -11679.1 321.369 219.576 306.502 -13299.5 GPRESSURE: 3628500 985.362 -55.1061 177.309 74.1059 682.273 -26.3971 261.911 122.846 -987.29 PRESSAVG: 3628500 833.032 -101.572 115.355 -101.572 283.532 40.2234 123.378 27.7501 -1055.39 GPRESSAVG: 3628500 834.498 -82.8507 127.645 -110.683 283.744 49.4334 108.519 28.1594 -1060.04 ENERGY: 3628500 6323.0418 12101.8055 5054.9857 259.9846 -113529.5567 1364.0445 1.2933 0.0000 35038.0244 -53386.3768 306.9814 -88424.4012 -53189.6533 307.8248 -12137.8028 226.7816 454928.7549 20.3920 19.4002 SMD 3628600 -11.4852 -5.19193 -30.3477 0 0 -194.628 PRESSURE: 3628600 -11352.6 -321.536 117.407 -321.536 -12299.9 150.772 126.334 136.06 -14016.7 GPRESSURE: 3628600 789.809 -238.674 -78.6034 -202.037 -8.69566 -37.4582 85.6262 -0.897831 -1590.31 PRESSAVG: 3628600 782.346 15.7354 77.4161 15.7354 388.99 -18.1539 88.3251 -34.4928 -1130.21 GPRESSAVG: 3628600 782.631 8.75357 70.9886 24.8762 388.918 -10.7483 103.464 -39.8544 -1136.04 ENERGY: 3628600 6457.7342 12135.8212 4991.3810 225.3631 -113464.1412 1348.8030 0.7535 0.0000 34954.3971 -53349.8883 306.2487 -88304.2854 -53163.2690 307.4755 -12556.4053 -269.7332 455736.0440 13.7072 11.8367 SMD 3628700 -11.7215 -5.21776 -30.2906 0 0 -214.826 PRESSURE: 3628700 -11242.6 -243.956 185.387 -243.956 -11806 17.4355 190.396 5.51374 -13424.1 GPRESSURE: 3628700 930.24 -266.261 262.316 -5.11615 381.923 -62.2075 165.925 9.22124 -1061.06 PRESSAVG: 3628700 808.274 -112.099 5.76469 -112.099 289.385 -10.0325 13.7928 -24.6908 -990.074 GPRESSAVG: 3628700 803.397 -114.307 2.0274 -104.025 294.566 -27.044 16.9882 -19.3844 -983.349 ENERGY: 3628700 6420.5397 12139.6886 4989.1936 258.8953 -113489.4449 1358.4797 1.5770 0.0000 34979.6805 -53341.3906 306.4702 -88321.0711 -53155.8893 308.4816 -12157.5643 83.7020 456186.3303 35.8619 38.2046 SMD 3628800 -11.5299 -5.2739 -30.3624 0 0 -190.222 PRESSURE: 3628800 -11809.2 -69.114 -66.7221 -69.114 -11800.1 9.76589 -54.4464 -3.08745 -13287.3 GPRESSURE: 3628800 502.368 -1.3501 -6.60402 -103.786 272.658 169.549 62.4691 214.747 -1030.71 PRESSAVG: 3628800 693.876 -67.6276 67.6273 -67.6276 295.791 -20.0211 77.0286 -31.6344 -1059.25 GPRESSAVG: 3628800 695.536 -58.1039 68.5251 -76.3542 296.766 -17.4491 80.1033 -26.2292 -1058.63 ENERGY: 3628800 6391.9969 12219.2393 5004.2081 254.7141 -113285.1307 1054.3225 1.7364 0.0000 35062.0384 -53296.8749 307.1918 -88358.9133 -53108.4278 308.6195 -12298.8360 -85.2271 456132.3217 -23.1952 -22.1105 SMD 3628900 -12.2392 -4.80171 -30.279 0 0 -219.538 PRESSURE: 3628900 -11724.9 -348.541 -127.893 -348.541 -12303.1 152.53 -120.385 135.999 -13479.7 GPRESSURE: 3628900 451.758 -303.292 -77.2274 -211.888 71.8691 75.5733 -110.104 123.81 -1169.11 PRESSAVG: 3628900 646.244 -111.694 13.5915 -111.694 279.183 105.642 23.6992 92.8341 -1016.43 GPRESSAVG: 3628900 641.276 -115.909 16.4506 -104.746 274.948 111.426 15.3722 83.9124 -1020.48 ENERGY: 3628900 6426.4953 12045.5442 5005.3275 236.7790 -113281.2766 1112.1025 1.7573 0.0000 35117.4937 -53335.7771 307.6776 -88453.2708 -53146.1565 308.3869 -12502.5650 -215.1596 456232.4710 -30.3339 -34.7532 SMD 3629000 -12.5463 -4.69875 -30.0785 0 0 -289.545 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3629000 -11832.4 48.0456 51.0943 48.0456 -12044.4 371.012 56.3722 342.108 -13586.9 GPRESSURE: 3629000 132.092 5.20594 33.3535 -92.7523 -17.4591 16.3021 100.934 221.459 -1458.82 PRESSAVG: 3629000 829.786 -81.5118 53.8026 -81.5118 185.278 36.8537 59.1694 13.1941 -1024.79 GPRESSAVG: 3629000 826.976 -88.4554 59.8187 -84.3041 187.612 26.7038 61.6619 10.2691 -1026.79 TIMING: 3629000 CPU: 54395.6, 0.0229652/step Wall: 54395.6, 0.0229652/step, 23.1566 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3629000 6512.0463 12191.7761 5063.3864 245.5244 -113038.8505 934.3402 2.0542 0.0000 34885.7346 -53203.9883 305.6471 -88089.7230 -53020.4792 307.6655 -12487.9114 -448.0636 457464.9035 -3.2432 -4.0680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3629000 WRITING COORDINATES TO DCD FILE AT STEP 3629000 WRITING COORDINATES TO RESTART FILE AT STEP 3629000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3629000 FINISHED WRITING RESTART VELOCITIES SMD 3629100 -12.1645 -4.90068 -30.3207 0 0 -205.777 PRESSURE: 3629100 -11135 -124.308 71.2686 -124.308 -12118 302.95 74.4598 275.527 -13406.5 GPRESSURE: 3629100 694.363 -130.093 -26.2074 -179.867 108.39 210.754 120.806 127.712 -1134.78 PRESSAVG: 3629100 803.178 -19.0044 48.659 -19.0044 273.726 -35.621 53.7268 -62.6867 -1090.91 GPRESSAVG: 3629100 807.462 -16.8429 39.5921 -26.0475 272.011 -38.9491 56.2914 -53.2297 -1082.06 ENERGY: 3629100 6452.7343 12125.8488 5027.4066 241.7763 -113410.9592 1260.9252 1.8789 0.0000 35137.9836 -53162.4055 307.8572 -88300.3891 -52978.9575 307.9236 -12219.8259 -110.6750 455345.6985 -4.6675 -0.8619 SMD 3629200 -12.0732 -4.96149 -30.7363 0 0 -61.7282 PRESSURE: 3629200 -11200.1 -58.1822 105.5 -58.1822 -12219.4 202.824 109.632 182.707 -12997 GPRESSURE: 3629200 988.232 -208.483 136.637 -24.0479 208.885 67.3258 211.019 -13.6152 -949.586 PRESSAVG: 3629200 826.278 -73.9133 -27.061 -73.9133 324.884 -46.4962 -23.656 -68.7849 -1167.9 GPRESSAVG: 3629200 823.567 -71.9059 -26.7725 -62.2515 322.064 -37.7358 -23.0871 -75.8647 -1172.26 ENERGY: 3629200 6469.0412 12210.4799 5051.9979 234.1953 -112898.9518 778.4337 1.5359 0.0000 34892.3042 -53260.9637 305.7047 -88153.2678 -53075.5274 307.3272 -12138.8109 82.5101 455696.7563 -5.5791 -8.8750 SMD 3629300 -12.1288 -4.80256 -30.5913 0 0 -112.464 PRESSURE: 3629300 -12410.1 -233.864 434.503 -233.864 -12290.9 309.006 436.465 290.314 -14019.6 GPRESSURE: 3629300 119.745 -235.067 101.61 -358.792 -309.539 279.577 314.472 69.8315 -1681.1 PRESSAVG: 3629300 762.836 -74.7787 8.99119 -74.7787 291.988 49.0283 13.221 28.9154 -1130.42 GPRESSAVG: 3629300 765.005 -74.7742 9.45541 -76.0123 291.135 41.3959 16.5346 29.5818 -1136.78 ENERGY: 3629300 6379.4916 12252.6793 5024.6345 252.7252 -113336.7707 1083.7881 0.9476 0.0000 35154.0820 -53188.4225 307.9982 -88342.5045 -53001.8950 308.2532 -12906.9027 -623.6307 454896.3100 -25.1998 -26.8815 SMD 3629400 -12.4342 -4.80031 -30.3953 0 0 -180.902 PRESSURE: 3629400 -11045.4 115.13 180.752 115.13 -11729.1 321.897 182.858 301.079 -12843.3 GPRESSURE: 3629400 1028.73 45.1971 185.588 48.9722 474.605 205.944 313.83 177.474 -678.939 PRESSAVG: 3629400 686.144 -84.1364 43.905 -84.1364 373.466 133.085 45.585 111.536 -1029.38 GPRESSAVG: 3629400 690.868 -84.4037 50.9112 -88.4042 368.21 142.232 49.0432 112.191 -1021.78 ENERGY: 3629400 6348.7728 12243.4023 5039.8099 223.4535 -113458.6553 1280.9671 1.5240 0.0000 35097.5400 -53223.1856 307.5028 -88320.7256 -53033.8720 307.5610 -11872.5830 274.7995 453967.8052 10.0777 12.4317 SMD 3629500 -12.2157 -5.00961 -30.0396 0 0 -304.818 PRESSURE: 3629500 -11773.6 -114.288 289.613 -114.288 -11883.8 80.0502 298.261 64.3604 -13306.9 GPRESSURE: 3629500 385.503 -51.7002 268.122 -119.892 145.772 196.651 265.083 -11.8799 -944.753 PRESSAVG: 3629500 639.289 -93.5754 84.2964 -93.5754 324.012 152.086 91.105 134.874 -950.316 GPRESSAVG: 3629500 642.798 -92.9621 75.1781 -83.3556 330.586 140.775 86.6097 139.537 -957.444 ENERGY: 3629500 6344.8032 12180.9703 4956.3110 241.9918 -113380.4193 1172.4729 1.3790 0.0000 35329.1368 -53153.3543 309.5319 -88482.4911 -52964.9763 308.5970 -12321.4324 -137.8263 455147.0219 4.3284 5.3134 SMD 3629600 -12.1549 -4.82551 -30.5617 0 0 -123.785 PRESSURE: 3629600 -11513.5 -216.654 -176.038 -216.654 -11396 -41.1161 -165.926 -60.9113 -12665.3 GPRESSURE: 3629600 943.534 -454.794 -185.873 -262.012 515.928 -86.8017 -69.1988 -99.6737 -459.457 PRESSAVG: 3629600 637.994 -150.148 45.4668 -150.148 303.217 106.793 52.2513 87.9879 -1042.47 GPRESSAVG: 3629600 633.739 -148.82 51.6918 -164.403 306.581 112.318 56.0159 79.9839 -1041.77 ENERGY: 3629600 6267.2062 12292.7441 5068.5744 249.5716 -113346.9320 1292.1278 1.6341 0.0000 35030.8761 -53144.1977 306.9187 -88175.0738 -52955.4542 307.2282 -11858.2677 333.3347 455259.9993 -33.7523 -33.8151 SMD 3629700 -12.1783 -4.94699 -30.8195 0 0 -34.5522 PRESSURE: 3629700 -11147 -59.4046 -215.668 -59.4046 -11490.2 -12.3217 -210.525 -38.6051 -12851.1 GPRESSURE: 3629700 1054.17 22.0192 -187.722 126.504 727.083 -7.13282 -148.632 -187.66 -546.657 PRESSAVG: 3629700 660.931 -33.3793 -42.0849 -33.3793 339.461 42.4191 -34.2787 18.1474 -983.492 GPRESSAVG: 3629700 657.725 -38.2883 -47.4995 -22.2357 337.087 38.5604 -34.7329 20.9231 -980.408 ENERGY: 3629700 6344.7425 12219.1553 5036.1092 251.8684 -113441.3479 1200.2859 2.0056 0.0000 35229.7604 -53157.4206 308.6612 -88387.1809 -52973.5743 308.0173 -11829.4176 411.5305 454869.6408 5.6330 4.8013 SMD 3629800 -12.0033 -4.87229 -30.5917 0 0 -114.035 PRESSURE: 3629800 -11491.1 -234.016 -46.9799 -234.016 -12216.9 321.145 -46.6442 297.814 -13919.1 GPRESSURE: 3629800 475.226 -93.1689 142.434 -101.959 141.617 350.493 -36.7654 106.358 -1553.1 PRESSAVG: 3629800 773.428 0.896299 59.9828 0.896299 365.83 71.3741 62.2118 45.402 -1159.76 GPRESSAVG: 3629800 766.556 5.09762 52.9568 -4.15433 367.144 77.4451 55.5387 40.0891 -1154.81 ENERGY: 3629800 6382.1615 12152.5515 4986.5413 252.0177 -113138.0951 1030.4332 2.7372 0.0000 35219.4241 -53112.2287 308.5707 -88331.6528 -52921.7801 309.2993 -12542.3733 -312.0861 455092.8199 -6.8326 -7.0351 SMD 3629900 -12.0793 -4.90582 -30.6928 0 0 -79.2883 PRESSURE: 3629900 -10742.4 194.135 -271.674 194.135 -11525.1 90.0915 -267.676 74.701 -12921.4 GPRESSURE: 3629900 1435.56 -78.3713 -152.776 28.0531 730.893 37.1202 -339.099 291.661 -825.282 PRESSAVG: 3629900 739.922 23.6914 41.2639 23.6914 375.192 66.9026 42.6787 48.1542 -1054.23 GPRESSAVG: 3629900 744.12 11.6489 52.3226 32.3982 374.241 65.3808 39.6505 61.4437 -1049.88 ENERGY: 3629900 6310.1925 12211.0548 5028.3647 253.9168 -113323.2883 1282.9828 0.7259 0.0000 35079.6066 -53156.4442 307.3457 -88236.0509 -52974.5066 308.3946 -11729.6401 447.0578 455440.4174 20.2954 22.8268 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3630000 -12.1773 -5.31538 -30.5582 0 0 -126.394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3630000 -11109.7 121.413 -328.203 121.413 -11869.2 96.9875 -319.094 82.9986 -13026.5 GPRESSURE: 3630000 1009 106.298 -241.412 -58.655 527.628 -75.1177 -240.797 -26.9259 -944.997 PRESSAVG: 3630000 855.103 -35.4765 -25.9021 -35.4765 315.166 139.75 -20.4692 126.773 -1149.42 GPRESSAVG: 3630000 856.545 -30.0364 -29.7979 -51.801 311.655 137.124 -13.3294 118.126 -1162.01 TIMING: 3630000 CPU: 54418.6, 0.023067/step Wall: 54418.6, 0.023067/step, 23.2528 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630000 6375.4399 12214.4397 5026.9603 246.2880 -113417.9093 1465.4123 0.9730 0.0000 34959.5364 -53128.8596 306.2937 -88088.3960 -52949.6171 308.4886 -12001.7952 197.2107 454908.2246 6.9486 2.0630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3630000 WRITING COORDINATES TO DCD FILE AT STEP 3630000 WRITING COORDINATES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART VELOCITIES SMD 3630100 -12.1115 -5.23297 -30.7182 0 0 -71.1431 PRESSURE: 3630100 -11673.3 173.015 88.1756 173.015 -12241.3 55.4912 95.5622 46.6992 -13481.6 GPRESSURE: 3630100 433.167 82.3405 23.9856 -194.435 123.126 -73.652 75.9392 -67.6631 -993.132 PRESSAVG: 3630100 750.705 25.8891 -13.1984 25.8891 293.715 74.931 -2.68218 65.4917 -1084.15 GPRESSAVG: 3630100 757.041 32.7731 -16.3042 28.2443 287.731 73.0837 -5.32489 58.2818 -1078.75 ENERGY: 3630100 6417.5883 12150.9761 5053.9763 251.0353 -113451.2894 1327.9286 0.9873 0.0000 35137.8945 -53110.9032 307.8564 -88248.7976 -52929.7253 308.4531 -12465.4052 -145.6129 455314.0463 -13.2430 -11.3266 SMD 3630200 -12.5845 -4.92078 -30.4709 0 0 -157.401 PRESSURE: 3630200 -11074.9 -25.2796 97.4175 -25.2796 -11978.7 94.081 98.8283 81.9074 -12975.8 GPRESSURE: 3630200 996.58 -76.2517 384.579 45.1192 353.48 97.0176 68.085 8.71038 -544.078 PRESSAVG: 3630200 808.554 -22.8933 62.1357 -22.8933 278.601 38.9121 65.5448 25.3345 -1110.87 GPRESSAVG: 3630200 806.007 -25.4032 63.74 -8.79602 278.465 39.8445 69.2068 25.4301 -1101.08 ENERGY: 3630200 6282.0210 12123.5324 5042.0630 257.6065 -113383.2367 1385.7308 0.5883 0.0000 35162.7713 -53128.9235 308.0743 -88291.6947 -52940.1404 308.7966 -12009.8001 268.6608 455049.8130 -7.9045 -5.5370 SMD 3630300 -12.7464 -5.36656 -30.0914 0 0 -289.576 PRESSURE: 3630300 -11686.2 -77.4857 240.641 -77.4857 -12405.2 90.9809 242.785 71.2147 -13230.4 GPRESSURE: 3630300 575.982 17.0981 209.924 -76.8104 -49.6719 46.0185 348.523 -49.1953 -845.002 PRESSAVG: 3630300 763.649 -57.5636 56.5188 -57.5636 325.751 117.23 60.3271 103.666 -1049.4 GPRESSAVG: 3630300 763.862 -56.843 67.1757 -61.6904 326.885 118.158 47.6137 116.647 -1056.14 ENERGY: 3630300 6321.8307 12171.4256 4993.5832 255.5025 -113233.9635 1033.6190 1.0848 0.0000 35285.2304 -53171.6874 309.1472 -88456.9178 -52989.1812 308.5413 -12440.6027 -106.2306 454424.9393 13.3321 11.5360 SMD 3630400 -12.7159 -5.15215 -30.5302 0 0 -137.495 PRESSURE: 3630400 -11711.1 -133.565 228.908 -133.565 -12227.2 -64.2018 225.215 -91.7679 -13557.5 GPRESSURE: 3630400 572.301 -145.654 137.613 -53.8045 42.0004 -92.7607 154.448 -44.4621 -1393.4 PRESSAVG: 3630400 754.219 53.7464 154.245 53.7464 256.583 96.6946 151.731 71.9399 -978.589 GPRESSAVG: 3630400 751.699 48.3531 146.868 55.6967 254.088 105.487 160.269 59.4083 -974.64 ENERGY: 3630400 6321.2306 12257.6110 5025.1485 243.1388 -112969.3434 795.0114 1.8754 0.0000 35077.4073 -53247.9204 307.3264 -88325.3276 -53061.9080 307.9247 -12498.5811 -259.6988 454837.5863 10.7374 10.3825 SMD 3630500 -12.9205 -5.72878 -30.5371 0 0 -135.449 PRESSURE: 3630500 -10840.7 -395.171 -91.1224 -395.171 -12034.3 130.043 -92.4065 103.444 -12704.7 GPRESSURE: 3630500 1334.47 -315.175 169.774 -156.768 362.693 61.6779 110.395 301.872 -686.624 PRESSAVG: 3630500 811.938 -38.6876 145.203 -38.6876 185.229 50.6579 144.463 22.745 -1019.97 GPRESSAVG: 3630500 817.289 -33.9451 141.235 -57.5759 188 51.7809 134.606 30.2153 -1023.3 ENERGY: 3630500 6314.0429 12218.2978 4988.0979 255.6545 -113322.9983 1064.9624 1.6563 0.0000 35252.7743 -53227.5123 308.8629 -88480.2865 -53047.1929 309.0753 -11859.9162 336.8461 453266.0064 -7.5996 -6.0050 SMD 3630600 -12.5815 -5.29303 -30.7431 0 0 -64.2338 PRESSURE: 3630600 -11592.4 -135.131 -130.861 -135.131 -11764.7 -83.4152 -128.249 -102.199 -13269.1 GPRESSURE: 3630600 562.669 -41.6573 -174.418 5.93695 443.459 -232.561 -92.6015 -87.2227 -1086.37 PRESSAVG: 3630600 832.869 -130.229 6.69718 -130.229 378.03 45.1068 7.24444 23.2248 -1136.81 GPRESSAVG: 3630600 826.609 -140.162 13.3983 -126.263 376.968 33.0922 13.9421 24.3297 -1136.74 ENERGY: 3630600 6351.2201 12209.8991 4915.6149 243.3754 -113245.0612 961.6910 1.4942 0.0000 35319.2412 -53242.5254 309.4452 -88561.7666 -53056.4839 309.2231 -12208.7295 -26.7487 454529.5029 24.6968 22.2779 SMD 3630700 -12.6535 -5.4111 -31.0029 0 -0 25.6803 PRESSURE: 3630700 -11176.1 586.285 15.1462 586.285 -12184.9 -151.198 21.2817 -164.611 -13488.8 GPRESSURE: 3630700 922.389 318.265 -197.448 421.768 414.197 -84.1515 -135.899 -82.3716 -1174.4 PRESSAVG: 3630700 896.185 52.8031 82.0061 52.8031 383.601 -56.0481 85.7227 -72.5888 -1211.64 GPRESSAVG: 3630700 886.909 48.8564 76.1734 61.1265 384.664 -52.6683 79.0453 -62.3679 -1208.41 ENERGY: 3630700 6390.3844 12188.4720 4968.9130 234.4582 -113153.9020 932.7418 1.0671 0.0000 35160.2940 -53277.5714 308.0526 -88437.8654 -53092.9037 308.9792 -12283.2788 54.0612 453467.4458 22.7143 21.0551 SMD 3630800 -12.4037 -5.42098 -30.51 0 0 -145.89 PRESSURE: 3630800 -11094.4 -209.924 119.802 -209.924 -11412.2 -127.436 125.558 -144.386 -13150 GPRESSURE: 3630800 845.546 -290.849 114.591 -229.081 641.847 26.1191 107.061 -122.238 -1065.4 PRESSAVG: 3630800 722.326 -14.533 13.8216 -14.533 398.493 -32.0141 19.9671 -49.7122 -1241.7 GPRESSAVG: 3630800 729.34 8.50422 10.9576 -22.4939 397.996 -24.5733 25.7132 -55.0189 -1244.69 ENERGY: 3630800 6304.6582 12388.0659 5032.3698 249.0220 -113328.3749 894.8324 1.3911 0.0000 35212.2134 -53245.8221 308.5075 -88458.0355 -53055.7023 308.4992 -11885.5530 140.6632 453351.9384 -40.2949 -39.1185 SMD 3630900 -12.598 -5.07601 -30.7406 0 0 -66.1338 PRESSURE: 3630900 -11199.2 -148.999 306.86 -148.999 -12089.9 -186.037 317.434 -196.562 -13465.5 GPRESSURE: 3630900 814.97 -117.044 315.363 71.3878 280.317 -110.744 77.745 -328.293 -1250.89 PRESSAVG: 3630900 896.926 -79.8768 81.4548 -79.8768 342.998 -103.858 87.2564 -118.237 -1219.22 GPRESSAVG: 3630900 899.066 -80.463 80.4081 -77.625 343.565 -100.92 76.3437 -128.491 -1214.94 ENERGY: 3630900 6326.3362 12254.1712 5057.8854 254.5554 -113300.1184 1029.6201 1.0280 0.0000 35218.4861 -53158.0360 308.5625 -88376.5221 -52972.5656 309.0322 -12251.5099 -51.8687 453411.8414 6.9008 9.2297 SMD 3631000 -12.8395 -5.28327 -30.6088 0 0 -112.295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3631000 -11663.9 -308.848 304.096 -308.848 -12642.3 -148.14 312.107 -151.059 -13782.5 GPRESSURE: 3631000 389.152 -163.702 20.1712 -28.2189 -140.987 -205.131 -104.944 -216.705 -1723.93 PRESSAVG: 3631000 731.804 -58.3247 -44.5281 -58.3247 426.811 -77.105 -35.6304 -83.0658 -1195.21 GPRESSAVG: 3631000 732.229 -70.8626 -42.8889 -45.1675 438.313 -87.6887 -13.4191 -74.7939 -1194.16 TIMING: 3631000 CPU: 54441.6, 0.0229801/step Wall: 54441.6, 0.0229801/step, 23.1588 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3631000 6502.5798 12215.9930 4992.3468 229.0167 -113000.1162 905.3597 1.0135 0.0000 35095.8152 -53057.9915 307.4877 -88153.8067 -52877.8158 308.6477 -12696.2250 -491.9209 453778.2287 -12.1982 -7.8736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3631000 WRITING COORDINATES TO DCD FILE AT STEP 3631000 WRITING COORDINATES TO RESTART FILE AT STEP 3631000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3631000 FINISHED WRITING RESTART VELOCITIES SMD 3631100 -12.2 -5.46245 -30.599 0 0 -116.029 PRESSURE: 3631100 -10604.9 -108.623 191.214 -108.623 -11231.3 -112.857 197.955 -124.998 -13048.1 GPRESSURE: 3631100 1403.2 -68.0073 -46.0684 -47.9184 1032.11 -150.71 -23.639 -191.923 -1021.12 PRESSAVG: 3631100 854.814 -79.494 -11.7154 -79.494 333.748 -75.7114 -4.04634 -83.6362 -1231.72 GPRESSAVG: 3631100 860.807 -87.3851 -11.1887 -73.836 332.671 -72.2751 -20.8696 -80.4301 -1233.98 ENERGY: 3631100 6331.7676 12201.2783 4977.5687 230.9863 -113330.8817 1239.6970 1.3170 0.0000 35382.4327 -52965.8341 309.9989 -88348.2668 -52781.0360 309.7196 -11628.0999 471.3990 452465.9937 -14.3859 -13.5017 SMD 3631200 -12.1744 -5.28023 -31.2085 0 -0 95.3535 PRESSURE: 3631200 -11505.7 -38.2076 55.4431 -38.2076 -11985.6 175.657 60.9304 162.249 -13933.1 GPRESSURE: 3631200 973.815 -74.1823 212.773 49.6145 272.652 156.552 -40.4035 75.7211 -1563.32 PRESSAVG: 3631200 802.612 -13.0847 42.5448 -13.0847 309.486 95.3425 45.138 83.9495 -1103.94 GPRESSAVG: 3631200 796.126 6.51863 44.3508 -26.5037 311.301 97.7001 54.92 74.7301 -1104.53 ENERGY: 3631200 6364.9577 12272.2001 5048.9054 266.4498 -113266.9921 1055.3061 1.2366 0.0000 35322.8513 -52935.0851 309.4769 -88257.9364 -52746.5887 309.7040 -12474.8075 -105.6165 453595.7673 2.7209 0.9667 LDB: ============= START OF LOAD BALANCING ============== 54453.8 LDB: ============== END OF LOAD BALANCING =============== 54453.8 SMD 3631300 -12.6028 -4.96494 -30.7853 0 0 -51.9936 PRESSURE: 3631300 -11724.7 -183.724 107.778 -183.724 -11529.9 -238.965 109.782 -234.109 -13446 GPRESSURE: 3631300 1053.19 -209.553 169.458 -117.67 775.433 -36.4286 143.446 -198.408 -948.309 PRESSAVG: 3631300 786.38 64.7944 -67.2352 64.7944 443.836 -110.245 -62.7742 -114.866 -1248.26 GPRESSAVG: 3631300 791.92 60.0506 -67.3026 58.3653 440.998 -105.092 -62.2466 -117.05 -1253.39 ENERGY: 3631300 6491.5181 12231.2855 4988.0984 248.8048 -113248.0034 1226.3038 1.2693 0.0000 35266.1514 -52794.5721 308.9801 -88060.7236 -52612.6947 309.6656 -12233.5200 293.4380 453692.2471 -6.0159 -6.8247 LDB: ============= START OF LOAD BALANCING ============== 54456.1 LDB: TIME 54456.1 LOAD: AVG 1.51681 MAX 1.54479 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23303 LDB: TIME 54456.1 LOAD: AVG 1.51681 MAX 1.54479 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23303 LDB: ============== END OF LOAD BALANCING =============== 54456.1 SMD 3631400 -12.4377 -5.31188 -30.6634 0 0 -94.6964 PRESSURE: 3631400 -11991.3 220.975 -140.935 220.975 -11817.3 42.9295 -141.812 40.5488 -13024.2 GPRESSURE: 3631400 559.029 295.621 -319.631 232.503 382.54 -25.6517 -81.5546 132.376 -791.329 PRESSAVG: 3631400 821.149 56.7522 -43.4587 56.7522 500.022 -22.2261 -41.2728 -19.907 -1222.21 GPRESSAVG: 3631400 819.223 63.2725 -42.0836 68.9413 483.658 -28.4979 -48.4064 -24.8385 -1214.76 ENERGY: 3631400 6308.8791 12320.2573 4989.0119 256.3809 -113425.9228 1296.4658 0.8192 0.0000 35350.2482 -52903.8604 309.7169 -88254.1086 -52714.9076 309.5973 -12277.5859 50.0802 453595.2188 32.9862 29.3729 SMD 3631500 -12.6774 -5.10077 -30.2986 0 0 -221.792 PRESSURE: 3631500 -11687.9 210.764 191.803 210.764 -11662.9 -50.1638 195.531 -62.2159 -13141.4 GPRESSURE: 3631500 470.193 33.6474 243.621 240.443 265.477 43.4088 232.296 -42.434 -1011.72 PRESSAVG: 3631500 747.291 56.2523 63.8515 56.2523 446.897 -27.9547 66.6602 -32.5716 -1116.22 GPRESSAVG: 3631500 743.143 48.513 67.8981 54.3623 455.748 -31.2476 68.1234 -21.263 -1122.19 ENERGY: 3631500 6300.5913 12436.4252 5024.9925 249.1849 -113328.5992 1131.0380 0.7422 0.0000 35329.7147 -52855.9104 309.5370 -88185.6251 -52665.7499 310.5509 -12164.0717 -92.0180 454139.3275 25.9891 25.5654 SMD 3631600 -12.9314 -4.88584 -30.2763 0 0 -229.885 PRESSURE: 3631600 -10980.2 76.1374 -140.132 76.1374 -11299.6 411.088 -139.356 396.63 -13453.9 GPRESSURE: 3631600 1351.15 51.72 170.114 162.083 762.495 177.664 105.599 66.9664 -1039.68 PRESSAVG: 3631600 722.421 151.412 77.1653 151.412 439.205 -122.557 80.3268 -136.221 -1141.24 GPRESSAVG: 3631600 729.529 142.845 79.4419 147.129 445.751 -125.434 71.4082 -148.964 -1140.45 ENERGY: 3631600 6430.1401 12138.1051 5073.1779 258.3642 -113169.1518 1144.0626 0.7927 0.0000 35332.4237 -52792.0854 309.5607 -88124.5091 -52603.8791 310.2116 -11911.2314 357.9878 454195.9624 6.7952 11.6114 SMD 3631700 -12.5939 -5.6093 -30.4444 0 0 -171.814 PRESSURE: 3631700 -11565.8 18.0829 105.882 18.0829 -11449.5 100.713 100.518 80.3233 -13540.2 GPRESSURE: 3631700 576.594 138.698 43.3336 120.899 503.535 91.164 218.944 -220.882 -1391.89 PRESSAVG: 3631700 759.848 108.97 0.465598 108.97 409.587 -104.005 -1.486 -122.283 -1105.27 GPRESSAVG: 3631700 750.362 110.74 -12.2566 112.626 414.013 -102.179 16.236 -123.701 -1107.8 ENERGY: 3631700 6406.6156 12214.4733 5082.6751 258.0568 -112976.1914 1090.5727 1.5474 0.0000 35106.6903 -52815.5602 307.5830 -87922.2506 -52632.6622 309.0602 -12185.1732 -103.9218 455033.4118 21.3889 18.8596 SMD 3631800 -12.1047 -5.83804 -30.6435 0 0 -103.001 PRESSURE: 3631800 -11602.8 93.2961 345.971 93.2961 -12104.5 -351.447 338.956 -376.535 -13354.1 GPRESSURE: 3631800 662.179 132.259 239.946 200.861 299.124 -402.472 296.333 -397.936 -1397.31 PRESSAVG: 3631800 732.246 120.659 37.7457 120.659 417.683 -64.0166 27.5791 -88.2691 -1117.99 GPRESSAVG: 3631800 744.198 121.058 49.6658 115.313 406.4 -59.7321 20.3385 -73.7117 -1118.13 ENERGY: 3631800 6318.3308 12232.1993 5069.6749 233.9855 -113180.7318 1089.0931 1.7061 0.0000 35359.1369 -52876.6052 309.7948 -88235.7421 -52693.4963 309.5357 -12353.8098 -145.3359 455080.5282 10.6452 10.8231 SMD 3631900 -12.0784 -5.3953 -31.2594 0 -0 110.608 PRESSURE: 3631900 -11348.9 -53.3207 30.6019 -53.3207 -11918.8 -430.793 27.5081 -450.535 -13633.8 GPRESSURE: 3631900 744.793 74.2332 174.511 -177.713 360.636 -387.647 76.5792 -420.362 -1454.48 PRESSAVG: 3631900 790.113 97.875 176.626 97.875 494.007 -107.638 173.831 -128.349 -1294.9 GPRESSAVG: 3631900 779.192 90.0233 170.82 99.6503 502.023 -107.683 170.487 -127.297 -1293.09 ENERGY: 3631900 6350.9592 12336.3289 4988.9520 244.2786 -113152.1290 1121.7928 1.8115 0.0000 35209.2448 -52898.7612 308.4815 -88108.0060 -52718.8327 309.5374 -12300.5193 -116.3505 455154.3618 -3.5943 -3.9580 SMD 3632000 -12.3875 -5.78516 -30.9843 0 -0 14.6905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3632000 -11394.9 -365.974 -5.56181 -365.974 -12305.5 -57.4824 -6.40496 -76.8689 -13148.1 GPRESSURE: 3632000 597.086 -388.843 264.946 -274.58 -268.096 -10.7124 172.558 -27.6912 -1061.8 PRESSAVG: 3632000 622.952 -20.554 147.492 -20.554 455.279 -99.5132 146.783 -119.013 -998.311 GPRESSAVG: 3632000 616.719 -13.4947 157.19 -22.8039 449.658 -92.5682 148.631 -120.325 -1001.73 TIMING: 3632000 CPU: 54464.5, 0.0228914/step Wall: 54464.5, 0.0228914/step, 23.0631 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3632000 6397.5932 12230.2645 4987.7570 246.0948 -113185.2642 1088.1592 1.4970 0.0000 35344.6948 -52889.2036 309.6682 -88233.8984 -52699.7685 309.5946 -12282.8047 -244.2714 455840.9894 26.6402 21.5505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3632000 WRITING COORDINATES TO DCD FILE AT STEP 3632000 WRITING COORDINATES TO RESTART FILE AT STEP 3632000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3632000 FINISHED WRITING RESTART VELOCITIES SMD 3632100 -12.6304 -5.47607 -30.9533 0 -0 3.58589 PRESSURE: 3632100 -11098.8 138.934 127.41 138.934 -11156.1 -238.786 127.054 -255.564 -13278.3 GPRESSURE: 3632100 878.369 100.838 127.666 105.106 847.883 -313.418 159.627 -81.6582 -829.74 PRESSAVG: 3632100 731.307 -11.9663 56.7833 -11.9663 429.554 -113.369 57.2539 -130.063 -1173.9 GPRESSAVG: 3632100 739.631 -13.7894 45.8345 -8.03909 429.708 -125.458 52.4432 -135.053 -1175.99 ENERGY: 3632100 6337.0628 12335.0227 5032.2499 241.1220 -113639.3393 1397.7441 1.9609 0.0000 35340.1148 -52954.0622 309.6281 -88294.1770 -52767.9885 309.3413 -11844.3746 298.8372 454388.3608 -4.3458 -2.2170 SMD 3632200 -12.3558 -5.81518 -31.0751 0 -0 45.5541 PRESSURE: 3632200 -11023.4 151.335 94.241 151.335 -11959 236.474 99.945 224.189 -13739.4 GPRESSURE: 3632200 959.851 22.862 189.997 32.3482 208.928 165.195 132.354 0.150673 -1347.84 PRESSAVG: 3632200 764.55 148.574 179.7 148.574 407.816 -93.1527 184.058 -107.629 -1204.01 GPRESSAVG: 3632200 773.069 146.967 186.719 163.653 405.67 -87.4584 197.267 -108.182 -1192.74 ENERGY: 3632200 6417.3782 12235.0153 5019.5057 264.6418 -113737.0855 1530.0571 1.9005 0.0000 35277.5093 -52991.0776 309.0796 -88268.5869 -52803.6255 309.9525 -12240.6224 -59.6864 455212.5457 -10.5483 -4.6661 SMD 3632300 -12.2769 -5.60884 -30.8032 0 0 -49.2669 PRESSURE: 3632300 -11595.8 431.615 -181.372 431.615 -12071.4 483.647 -177.43 475.68 -14039.2 GPRESSURE: 3632300 358.003 168.245 -37.4417 158.046 -59.1731 465.88 -81.2958 409.033 -1743.72 PRESSAVG: 3632300 834.638 76.0271 208.16 76.0271 446.11 121.125 212.898 109.651 -1322.75 GPRESSAVG: 3632300 829.321 78.5379 208.483 56.9036 448.794 117.857 208.948 106.095 -1323.82 ENERGY: 3632300 6466.0493 12204.9447 5007.9680 240.7672 -113322.9166 987.2558 1.1345 0.0000 35409.1596 -53005.6375 310.2330 -88414.7972 -52822.6687 309.9047 -12568.7948 -481.6290 455213.0837 -14.0016 -15.2354 SMD 3632400 -12.1489 -5.16169 -30.9387 0 0 -2.54312 PRESSURE: 3632400 -11156.4 -247.755 289.996 -247.755 -11907.9 -340.025 296.237 -354.963 -13699 GPRESSURE: 3632400 1054.68 -237.626 561.428 -171.759 316.31 -232.174 284.058 -299.471 -1363.37 PRESSAVG: 3632400 975.004 -8.9454 119.411 -8.9454 324.023 32.2864 126.284 20.1348 -1231.42 GPRESSAVG: 3632400 981.072 -16.4976 121.588 1.87305 322.366 28.5726 117.942 30.6045 -1231.4 ENERGY: 3632400 6399.1266 12103.2376 5013.7694 254.5344 -113529.7065 1244.1496 1.3264 0.0000 35464.1733 -53049.3891 310.7150 -88513.5624 -52865.7659 309.7256 -12254.4164 2.5411 455908.3131 22.5357 24.0112 SMD 3632500 -12.7191 -5.74525 -30.8993 0 0 -16.5724 PRESSURE: 3632500 -11678.5 478.198 325.128 478.198 -11568 -250.56 328.805 -256.066 -13420.2 GPRESSURE: 3632500 957.137 496.051 319.158 360.31 790.856 -192.892 397.253 -151.946 -1163.79 PRESSAVG: 3632500 883.026 -40.8379 218.187 -40.8379 425.259 -42.7293 225.997 -55.7646 -1373.52 GPRESSAVG: 3632500 882.288 -32.8886 215.936 -47.9167 432.308 -35.0797 235.767 -68.2586 -1379.29 ENERGY: 3632500 6388.2253 12177.7076 4993.8475 254.8243 -113745.2375 1473.6189 1.0779 0.0000 35384.1218 -53071.8141 310.0137 -88455.9360 -52885.7512 309.3709 -12222.2089 194.7345 454678.0697 -21.7452 -21.5642 SMD 3632600 -12.0638 -5.68669 -30.8307 0 0 -40.7552 PRESSURE: 3632600 -11153.9 37.1132 332.448 37.1132 -11892.2 -224.234 327.91 -228.129 -13708.8 GPRESSURE: 3632600 1018.75 -7.09307 230.906 92.6376 412.578 -76.2194 239.272 -30.1666 -1359.5 PRESSAVG: 3632600 908.091 -61.7789 187.835 -61.7789 474.508 12.7575 185.468 9.1156 -1402.43 GPRESSAVG: 3632600 900.983 -61.8342 186.096 -58.8029 471.091 19.7426 175.442 10.763 -1401.96 ENERGY: 3632600 6444.1845 12210.1027 4988.8572 249.1093 -113327.2524 1223.5079 1.0680 0.0000 35201.5622 -53008.8605 308.4142 -88210.4227 -52818.0176 309.4435 -12251.6065 23.9442 454966.6759 -6.6099 -9.9624 SMD 3632700 -11.7989 -5.53588 -30.707 0 0 -84.0591 PRESSURE: 3632700 -11700.4 85.3896 175.836 85.3896 -11974.8 22.5294 171.747 17.1789 -13949 GPRESSURE: 3632700 604.525 46.4103 184.214 34.8912 -72.8354 188.212 35.6035 124.062 -1539.7 PRESSAVG: 3632700 940.654 -54.4474 162.376 -54.4474 389.728 62.3896 156.307 56.5174 -1319.75 GPRESSAVG: 3632700 938.234 -54.5454 160.693 -54.8466 386.341 56.6615 161.849 58.7203 -1311.24 ENERGY: 3632700 6464.4036 12279.9487 5048.7532 256.4705 -113555.3075 1157.4106 2.4012 0.0000 35287.7962 -53058.1235 309.1697 -88345.9196 -52873.9618 309.8150 -12541.4222 -336.0040 454438.7225 3.5448 4.4458 SMD 3632800 -12.3818 -5.51852 -30.961 0 -0 3.83054 PRESSURE: 3632800 -12067.2 33.7676 144.296 33.7676 -12284.5 -61.1638 147.938 -68.8084 -13396.9 GPRESSURE: 3632800 377.953 -118.403 27.7768 -10.3079 -12.58 22.0665 -48.8806 37.6778 -1123.01 PRESSAVG: 3632800 713.608 -63.7056 92.6609 -63.7056 496.813 2.08778 96.0725 -3.9402 -1243.3 GPRESSAVG: 3632800 716.98 -67.0198 99.0473 -57.7038 499.422 -8.94808 91.4494 -6.40342 -1245.52 ENERGY: 3632800 6451.0764 12267.3655 5011.1170 234.7792 -113730.0684 1348.6960 1.6232 0.0000 35330.2219 -53085.1892 309.5414 -88415.4111 -52896.4385 310.0198 -12582.8655 -252.5454 454120.7731 -10.9595 -9.7046 SMD 3632900 -12.1982 -5.44295 -30.7903 0 0 -55.818 PRESSURE: 3632900 -11655.7 77.8543 303.254 77.8543 -11668.2 -63.6445 312.464 -84.7001 -13088.7 GPRESSURE: 3632900 528.96 -83.7482 435.09 -171.745 639.665 -19.5399 245.772 -174.789 -1002.9 PRESSAVG: 3632900 720.369 -84.3091 87.4534 -84.3091 474.868 -62.0961 92.9113 -74.7281 -1238.62 GPRESSAVG: 3632900 710.527 -82.6463 89.6989 -98.0887 474.242 -55.4193 99.7859 -71.3175 -1240.38 ENERGY: 3632900 6474.6720 12276.8370 4914.1613 256.9003 -113646.7378 1285.6244 2.5708 0.0000 35361.8061 -53074.1659 309.8182 -88435.9720 -52888.3214 310.4076 -12137.5230 55.2402 454661.3478 -14.4616 -18.5354 SMD 3633000 -12.5297 -5.34488 -30.8625 0 0 -31.0855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3633000 -11139.1 78.8786 -242.938 78.8786 -12501.8 61.6928 -231.305 49.1447 -13895.6 GPRESSURE: 3633000 633.096 115.907 -181.31 90.3589 -270.87 -16.4912 -199.043 65.2452 -1519.68 PRESSAVG: 3633000 736.671 -79.5674 38.2206 -79.5674 319.814 -10.1532 50.7432 -28.7723 -1120.36 GPRESSAVG: 3633000 736.606 -72.8291 33.8456 -73.6726 323.365 -8.71319 49.856 -34.9068 -1126.89 TIMING: 3633000 CPU: 54487.5, 0.0230438/step Wall: 54487.5, 0.0230438/step, 23.2102 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3633000 6453.2617 12144.9414 5009.7372 255.4918 -113323.8421 1024.0427 2.1984 0.0000 35304.0462 -53130.1227 309.3121 -88434.1688 -52942.2469 309.7205 -12512.1825 -385.8189 455521.2936 -21.2933 -22.3070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3633000 WRITING COORDINATES TO DCD FILE AT STEP 3633000 WRITING COORDINATES TO RESTART FILE AT STEP 3633000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3633000 FINISHED WRITING RESTART VELOCITIES SMD 3633100 -12.3691 -5.59383 -30.6885 0 0 -91.8715 PRESSURE: 3633100 -10658.2 -110.999 17.0048 -110.999 -11998.1 156.973 29.3062 145.376 -13205.4 GPRESSURE: 3633100 1206.12 -151.921 367.608 -178.768 527.176 79.1182 29.5271 -31.2234 -940.683 PRESSAVG: 3633100 791.308 -65.9374 173.967 -65.9374 339.576 -11.4843 185.008 -22.5603 -1105.64 GPRESSAVG: 3633100 794.175 -66.3801 181.181 -62.0636 344.3 -1.90742 176.989 -14.367 -1099.77 ENERGY: 3633100 6285.5982 12255.9977 4956.0563 243.0789 -113584.8869 1301.6863 2.5222 0.0000 35320.1087 -53219.8386 309.4528 -88539.9472 -53032.1146 308.8176 -11953.8999 264.2039 453617.7729 8.4149 12.9023 SMD 3633200 -12.1286 -5.35973 -31.1684 0 -0 74.4705 PRESSURE: 3633200 -10852.7 149.362 102.716 149.362 -11420.3 87.9334 103.296 79.1232 -12542.1 GPRESSURE: 3633200 997.421 -34.784 128.426 -261.145 520.289 -59.4027 108.928 85.3516 -416.865 PRESSAVG: 3633200 764.312 -118.78 144.432 -118.78 354.002 127.108 148.882 115.426 -1033.06 GPRESSAVG: 3633200 769.208 -116.539 137.991 -123.383 349.073 123.208 161.743 107.132 -1030.74 ENERGY: 3633200 6268.4751 12120.5821 5007.4934 256.4090 -113291.8834 1127.6728 1.3262 0.0000 35257.6351 -53252.2896 308.9055 -88509.9247 -53056.8858 308.6347 -11605.0466 366.9485 453999.7211 28.4179 29.1790 SMD 3633300 -12.4258 -5.51331 -30.9187 0 0 -12.6133 PRESSURE: 3633300 -11503 -99.7888 563.694 -99.7888 -11672.1 -204.563 564.526 -197.449 -12991.6 GPRESSURE: 3633300 551.611 -82.9069 307.787 -146.639 327.375 -179.954 300.1 -180.597 -972.872 PRESSAVG: 3633300 832.183 -94.2538 177.381 -94.2538 367.309 -3.92607 178.281 -5.31818 -1229.94 GPRESSAVG: 3633300 838.63 -89.7297 173.573 -99.4323 364.917 -5.36564 163.808 1.66463 -1227.62 ENERGY: 3633300 6390.9261 12210.1165 4999.5582 256.8439 -113350.7539 1152.8182 0.4653 0.0000 35158.6805 -53181.3453 308.0385 -88340.0257 -52995.6883 308.5763 -12055.5810 -31.2953 454950.6623 -10.1501 -8.0245 SMD 3633400 -12.6731 -5.50377 -30.2954 0 0 -229.504 PRESSURE: 3633400 -10950.4 -362.201 277.349 -362.201 -11675.7 132.412 273.276 120.729 -13510 GPRESSURE: 3633400 958.415 -253.199 198.858 -223.794 547.474 -78.4842 254.32 -23.0297 -1176.13 PRESSAVG: 3633400 921.343 2.22909 183.097 2.22909 322.652 4.00232 181.771 1.20441 -1183.32 GPRESSAVG: 3633400 912.224 6.04806 187.711 -0.698126 332.578 -3.45935 189.7 3.22657 -1187.93 ENERGY: 3633400 6367.5796 12246.6063 4979.1851 250.5089 -113730.7847 1503.2319 0.8671 0.0000 35089.3111 -53293.4946 307.4307 -88382.8057 -53111.9963 308.4321 -12045.3684 109.9190 456283.3833 20.2257 18.9580 SMD 3633500 -12.9129 -5.49762 -30.3749 0 0 -202.208 PRESSURE: 3633500 -11246.3 44.2865 368.978 44.2865 -12182.7 169.898 361.789 156.288 -13109.6 GPRESSURE: 3633500 673.741 -256.006 328.839 -65.4796 403.688 100.035 248.285 115.158 -854.688 PRESSAVG: 3633500 854.534 -72.8276 106.027 -72.8276 301.854 77.0416 99.3639 63.6945 -1104.2 GPRESSAVG: 3633500 850.672 -90.3854 98.1035 -66.1151 301.449 77.2989 104.852 65.4843 -1095.65 ENERGY: 3633500 6378.2619 12215.7515 5019.6266 245.6727 -113024.6261 977.4811 2.2538 0.0000 34971.8384 -53213.7400 306.4015 -88185.5784 -53022.5680 307.2488 -12179.5084 74.2471 455890.2761 17.3960 18.8230 SMD 3633600 -12.5676 -5.35562 -30.7988 0 0 -55.2934 PRESSURE: 3633600 -11087.5 187.829 131.66 187.829 -11793.5 313.514 127.045 309.493 -12768.6 GPRESSURE: 3633600 1034.52 119.664 32.6145 -4.75432 560.021 328.613 -77.8386 353.094 -810.927 PRESSAVG: 3633600 755.945 9.30285 151.219 9.30285 252.206 68.1741 143.784 60.5631 -996.478 GPRESSAVG: 3633600 768.86 9.8331 157.728 0.672011 244.967 70.0722 138.224 57.9259 -1010.97 ENERGY: 3633600 6322.2907 12221.1666 4958.1608 256.9744 -113272.7310 1281.1921 2.0851 0.0000 35145.3412 -53085.5199 307.9216 -88230.8611 -52898.3983 307.8095 -11883.1974 261.2045 454871.9100 3.8911 0.9540 SMD 3633700 -12.0971 -5.79541 -30.7044 0 0 -88.4355 PRESSURE: 3633700 -11159.6 210.956 -24.7137 210.956 -12151.4 73.0938 -22.2474 74.552 -13502.9 GPRESSURE: 3633700 1066.34 207.712 -264.719 268.131 116.413 63.6954 -114.091 98.2044 -1000.1 PRESSAVG: 3633700 863.876 -19.1756 65.0626 -19.1756 206.454 31.5073 64.1337 34.7376 -1051.58 GPRESSAVG: 3633700 860.846 -15.9794 65.6469 -11.4378 208.565 21.9589 60.5063 46.2891 -1050.93 ENERGY: 3633700 6367.2812 12111.0242 4926.7177 250.9537 -113022.0813 994.4191 2.4430 0.0000 35222.2983 -53146.9440 308.5959 -88369.2423 -52958.6835 308.3076 -12271.2772 60.8818 455968.7356 6.2484 6.1593 SMD 3633800 -12.0521 -5.99207 -30.7292 0 0 -80.1809 PRESSURE: 3633800 -11147.3 136.927 262.754 136.927 -12265.3 -42.4707 259.373 -54.2637 -13006.2 GPRESSURE: 3633800 794.866 75.3092 126.54 89.1795 74.8649 -125.342 208.88 -276.467 -851.844 PRESSAVG: 3633800 824.259 -39.793 99.7084 -39.793 237.203 127.617 100.667 117.916 -1089.89 GPRESSAVG: 3633800 819.987 -34.6509 98.9491 -35.6083 234.816 142.534 105.89 100.537 -1080.07 ENERGY: 3633800 6326.6751 12263.9161 4941.3417 235.9766 -113528.0633 1329.2302 1.9278 0.0000 35303.7854 -53125.2104 309.3098 -88428.9957 -52941.1425 308.6182 -12139.6144 5.9625 455062.5692 -9.4749 -8.4213 SMD 3633900 -12.4561 -5.34136 -30.7 0 0 -90.667 PRESSURE: 3633900 -11741.6 -70.9254 320.459 -70.9254 -11765.7 -97.45 323.977 -109.664 -13213.8 GPRESSURE: 3633900 493.277 -92.9426 276.369 -106.887 542.557 -6.97376 194.832 32.1729 -1157.46 PRESSAVG: 3633900 727.884 -22.6744 194.463 -22.6744 327.282 -33.0466 192.852 -45.775 -963.127 GPRESSAVG: 3633900 730.816 -22.3327 200.341 -16.4211 330.937 -34.6883 188.617 -37.7334 -971.394 ENERGY: 3633900 6401.6555 12121.6859 4951.7955 275.0841 -113242.0030 1142.1034 1.1976 0.0000 35252.7339 -53095.7471 308.8625 -88348.4811 -52909.2178 309.3313 -12240.3444 -40.5426 455366.5549 30.6801 30.1195 SMD 3634000 -12.7798 -5.5185 -30.3404 0 0 -215.947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3634000 -11646.2 129.71 268.366 129.71 -11856.2 225.08 275.566 220.996 -13364 GPRESSURE: 3634000 611.179 -36.9744 203.678 -53.2658 329.443 22.2831 175.62 69.5918 -1220.13 PRESSAVG: 3634000 720.96 -24.628 76.5761 -24.628 286.203 131.949 80.6249 124.683 -924.41 GPRESSAVG: 3634000 718.398 -36.798 69.7365 -34.1232 280.938 133.164 84.0486 118.878 -924.411 TIMING: 3634000 CPU: 54510.6, 0.0230962/step Wall: 54510.6, 0.0230962/step, 23.2566 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3634000 6460.6444 12248.2456 5053.3537 245.8172 -113383.0153 1196.0469 1.2048 0.0000 35192.1822 -52985.5206 308.3320 -88177.7029 -52802.5458 309.5026 -12288.8073 -93.1687 454948.5323 27.5840 24.9750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3634000 WRITING COORDINATES TO DCD FILE AT STEP 3634000 WRITING COORDINATES TO RESTART FILE AT STEP 3634000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3634000 FINISHED WRITING RESTART VELOCITIES SMD 3634100 -12.5583 -5.59549 -30.3738 0 0 -204.675 PRESSURE: 3634100 -11813.4 73.1739 430.382 73.1739 -11950 -37.1674 439.837 -48.4031 -12427 GPRESSURE: 3634100 641.095 105.626 365.301 136.908 589.968 -26.8504 407.283 -24.9335 -409.193 PRESSAVG: 3634100 523.427 26.7442 224.432 26.7442 407.702 41.4764 233.084 33.5789 -1018.84 GPRESSAVG: 3634100 529.605 35.6261 223.72 25.6683 407.985 40.3496 236.826 35.7328 -1018.08 ENERGY: 3634100 6443.6411 12198.2826 4989.6823 234.2291 -113442.2920 1346.1002 0.8608 0.0000 35299.1025 -52930.3934 309.2688 -88229.4959 -52743.0771 309.7791 -12063.4407 273.9564 454738.7890 -29.2355 -26.8294 SMD 3634200 -12.5422 -5.9447 -30.8229 0 0 -49.0095 PRESSURE: 3634200 -11759 80.6319 242.629 80.6319 -11977.1 90.365 254.015 89.7889 -12841.5 GPRESSURE: 3634200 364.268 227.232 163.554 216.422 204.535 -7.69683 275.825 -51.5293 -840.084 PRESSAVG: 3634200 640.623 -3.74735 219.813 -3.74735 274.177 94.8201 230.77 88.9469 -886.821 GPRESSAVG: 3634200 626.374 4.46278 225.736 0.12665 282.306 98.8152 231.771 85.6077 -887.552 ENERGY: 3634200 6378.0008 12108.0446 5011.9993 241.0761 -113237.4918 1182.4967 0.9282 0.0000 35412.0048 -52902.9414 310.2580 -88314.9462 -52715.8186 310.5682 -12192.5077 -90.4270 454227.5762 9.3262 7.0426 SMD 3634300 -12.7378 -6.00872 -30.4807 0 0 -168.233 PRESSURE: 3634300 -11375.1 44.7358 207.569 44.7358 -11644.9 472.252 217.871 470.364 -12213.9 GPRESSURE: 3634300 978.237 -41.0014 220.163 41.3797 637.742 396.318 154.638 264.115 -84.1379 PRESSAVG: 3634300 625.017 20.1934 177.715 20.1934 185.765 199.179 189.166 195.891 -817.63 GPRESSAVG: 3634300 636.407 19.1677 175.737 19.7333 183.415 189.363 173.71 201.499 -823.698 ENERGY: 3634300 6362.6337 12241.9844 5000.8331 243.1834 -113560.0087 1421.5808 1.2142 0.0000 35365.5673 -52923.0119 309.8511 -88288.5792 -52740.6472 310.6840 -11744.6642 510.6139 453144.9884 -2.2825 -1.2920 SMD 3634400 -12.8762 -5.74102 -30.4845 0 0 -167.283 PRESSURE: 3634400 -11220.5 102.731 118.767 102.731 -12239.2 357.344 132.895 353.912 -12640.3 GPRESSURE: 3634400 947.831 -105.874 83.1148 -171.752 369.043 174.612 102.037 364.484 -707.834 PRESSAVG: 3634400 645.645 81.2546 121.87 81.2546 230.454 166.931 135.441 163.288 -980.006 GPRESSAVG: 3634400 647.164 67.4024 121.144 66.8627 230.945 171.39 145.077 156.92 -972.854 ENERGY: 3634400 6349.7835 12341.9303 5006.8136 239.8036 -113336.4707 1174.9015 1.2754 0.0000 35285.5752 -52936.3876 309.1503 -88221.9628 -52744.9025 309.6414 -12033.3624 203.0133 453953.7395 -34.6356 -31.5814 SMD 3634500 -12.8597 -5.59091 -30.7174 0 0 -86.7177 PRESSURE: 3634500 -10858.7 490.484 -57.7135 490.484 -12271.7 506.789 -50.0586 510.551 -13173.7 GPRESSURE: 3634500 1000.05 116.537 30.2739 244.37 290.655 221.147 -85.9261 342.551 -1175.01 PRESSAVG: 3634500 783.21 21.6637 125.169 21.6637 292.402 109.354 137.89 109.804 -1036.81 GPRESSAVG: 3634500 777.334 34.7512 128.225 33.2754 295.686 109.246 137.463 118.503 -1032.43 ENERGY: 3634500 6257.7663 12330.8320 5041.0743 233.5365 -113483.3147 1445.2063 0.4490 0.0000 35279.7442 -52894.7060 309.0992 -88174.4502 -52705.6050 310.0498 -12101.3441 38.5670 454635.4871 12.9334 13.5292 SMD 3634600 -12.6758 -5.68846 -30.6203 0 0 -120.784 PRESSURE: 3634600 -11647.2 -111.741 -9.37993 -111.741 -12591.9 340.275 -3.24738 332.846 -13375.9 GPRESSURE: 3634600 456.603 -76.4291 -7.31469 -10.0587 29.9524 53.6506 38.0571 171.411 -1124.85 PRESSAVG: 3634600 736.66 89.193 17.9733 89.193 279.241 86.4857 25.944 81.8522 -1051.04 GPRESSAVG: 3634600 738.635 91.3429 7.21063 92.9811 277.059 84.2577 19.3428 82.3547 -1054.71 ENERGY: 3634600 6415.3958 12273.1255 5030.9528 232.3066 -113258.8328 1102.4674 1.6981 0.0000 35306.5184 -52896.3682 309.3338 -88202.8866 -52707.1921 310.2687 -12538.3592 -212.7642 455062.7032 -11.7127 -13.0056 SMD 3634700 -12.5985 -5.69231 -30.3214 0 0 -224.987 PRESSURE: 3634700 -11777 -78.3602 -179.79 -78.3602 -12495.8 244.826 -178.685 236.374 -13447 GPRESSURE: 3634700 571.394 16.2275 -189.307 32.869 -225.567 109.662 -83.3732 81.1891 -1063.94 PRESSAVG: 3634700 696.416 4.32106 21.026 4.32106 251.323 256.988 24.0149 249.016 -989.053 GPRESSAVG: 3634700 695.097 4.55613 29.6478 7.45836 245.329 250.018 38.6514 252.144 -983.34 ENERGY: 3634700 6441.2590 12173.9585 5018.4750 234.3477 -113448.6872 1318.0880 1.3597 0.0000 35379.2170 -52881.9823 309.9707 -88261.1993 -52693.3874 309.9232 -12573.2826 -239.3699 454271.0854 -13.7715 -14.3049 SMD 3634800 -12.4334 -5.79049 -30.7193 0 0 -87.1075 PRESSURE: 3634800 -11256.3 22.2365 -300.134 22.2365 -12478.5 489.036 -301.309 476.784 -12984.8 GPRESSURE: 3634800 794.951 66.793 -308.657 49.7045 76.8614 112.222 -192.397 175.48 -962.719 PRESSAVG: 3634800 728.811 87.268 -0.507843 87.268 282.802 215.412 -2.29656 203.707 -1023.97 GPRESSAVG: 3634800 736.923 90.7918 7.60527 70.3521 275.716 220.173 -0.663608 194.982 -1033.49 ENERGY: 3634800 6425.6611 12122.8458 5042.6184 249.1146 -113408.9994 1363.5003 1.8262 0.0000 35368.3499 -52835.0831 309.8755 -88203.4330 -52650.0755 310.2615 -12239.8502 -30.3020 454748.1288 -4.1196 -6.9511 SMD 3634900 -12.3899 -5.87328 -30.7658 0 0 -71.2925 PRESSURE: 3634900 -11047.4 95.9136 -145.819 95.9136 -11877.9 220.833 -141.51 224.156 -12890.3 GPRESSURE: 3634900 885.037 332.777 -0.815174 363.371 272.893 68.7175 22.0309 30.8298 -957.925 PRESSAVG: 3634900 818.057 67.0596 23.6811 67.0596 366.78 80.8047 25.766 78.3505 -1095.24 GPRESSAVG: 3634900 811.521 60.8356 2.50004 90.3629 372.97 81.8819 17.4568 81.8137 -1095.94 ENERGY: 3634900 6350.0638 12271.8650 4977.8840 235.7859 -113345.9432 1202.8425 1.2315 0.0000 35495.8213 -52810.4492 310.9923 -88306.2705 -52623.5324 310.3556 -11938.5383 66.6683 455882.7148 29.8665 29.5168 SMD 3635000 -12.8606 -5.63228 -30.3966 0 0 -199.878 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3635000 -11258.8 293.366 -81.7898 293.366 -11737.2 529.236 -78.9678 534.313 -13222.8 GPRESSURE: 3635000 832.483 301.725 -87.7618 260.12 264.765 261.072 276.384 466.96 -928.269 PRESSAVG: 3635000 781.304 53.1195 94.74 53.1195 293.585 108.137 99.5515 110.61 -1041.96 GPRESSAVG: 3635000 782.752 60.3273 106.709 42.3692 291.81 112.58 92.4821 108.636 -1035.29 TIMING: 3635000 CPU: 54533.7, 0.0230089/step Wall: 54533.7, 0.0230089/step, 23.1623 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3635000 6387.7884 12190.9040 5048.3834 247.8330 -113500.8774 1398.5131 2.2360 0.0000 35374.2106 -52851.0089 309.9268 -88225.2195 -52660.2502 310.4308 -12072.9296 56.3263 455140.7115 10.9753 13.0894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3635000 WRITING COORDINATES TO DCD FILE AT STEP 3635000 WRITING COORDINATES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART VELOCITIES SMD 3635100 -12.7241 -5.34384 -30.3438 0 0 -218.576 PRESSURE: 3635100 -11071.7 226.341 -209.689 226.341 -11762.1 121.852 -204.566 129.007 -13140.9 GPRESSURE: 3635100 998.734 87.7056 21.6262 -9.8659 394.487 55.588 -46.554 -57.5088 -893.542 PRESSAVG: 3635100 803.951 -5.86494 29.6565 -5.86494 253.275 182.252 32.6261 190.019 -1054.78 GPRESSAVG: 3635100 802.478 -32.6472 39.0982 -8.54087 250.875 177.651 49.516 194.781 -1053.84 ENERGY: 3635100 6400.6362 12257.9575 4972.8299 256.9724 -113464.9780 1282.9340 1.2994 0.0000 35377.2184 -52915.1303 309.9532 -88292.3486 -52723.7264 310.1352 -11991.5442 166.5598 455570.3813 0.8140 -0.1622 SMD 3635200 -11.9922 -5.83503 -30.801 0 0 -60.0837 PRESSURE: 3635200 -12012.2 217.962 -54.4776 217.962 -12397.3 116.309 -52.6528 108.497 -13259.7 GPRESSURE: 3635200 400.196 -83.1189 -155.534 -73.6081 -69.2371 32.0064 29.5664 28.4874 -1101.85 PRESSAVG: 3635200 784.82 -57.3693 13.3513 -57.3693 269.703 79.8564 14.7654 80.9183 -1067.05 GPRESSAVG: 3635200 791.782 -45.5372 1.89514 -50.5421 276.553 86.0398 4.67802 78.5846 -1070.8 ENERGY: 3635200 6506.2911 12248.9176 4944.2117 238.6759 -113239.3873 1105.1066 1.6528 0.0000 35288.4370 -52906.0947 309.1753 -88194.5316 -52719.3133 309.8765 -12556.3716 -256.9654 455319.6054 -4.1762 -0.8205 LDB: ============= START OF LOAD BALANCING ============== 54545.8 LDB: ============== END OF LOAD BALANCING =============== 54545.8 SMD 3635300 -11.6135 -5.83869 -30.8075 0 0 -58.1939 PRESSURE: 3635300 -11470.8 -77.923 -63.5083 -77.923 -11908.9 52.8371 -50.9545 42.4609 -13075.8 GPRESSURE: 3635300 1030.83 -188.288 119.875 -290.373 497.217 47.8091 -174.8 243.304 -859.121 PRESSAVG: 3635300 762.75 -19.3718 -14.0497 -19.3718 259.054 111.753 -6.9287 103.162 -1110.56 GPRESSAVG: 3635300 760.718 -11.8088 -8.57684 -21.2627 264.217 110.03 -5.2309 106.872 -1111.97 ENERGY: 3635300 6461.5226 12219.2205 4987.7393 236.1529 -113441.5050 1330.5369 2.4835 0.0000 35333.9193 -52869.9300 309.5738 -88203.8493 -52687.1107 309.7416 -12151.8472 222.9754 454267.7622 -29.5852 -29.0129 LDB: ============= START OF LOAD BALANCING ============== 54548.1 LDB: TIME 54548.1 LOAD: AVG 1.51758 MAX 1.55519 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23284 LDB: TIME 54548.1 LOAD: AVG 1.51758 MAX 1.55519 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23284 LDB: ============== END OF LOAD BALANCING =============== 54548.1 SMD 3635400 -11.8731 -5.97959 -30.9472 0 0 -10.0069 PRESSURE: 3635400 -11275.2 153.604 -133.812 153.604 -11711.9 -407.748 -120.626 -413.613 -12177.9 GPRESSURE: 3635400 951.263 81.1912 -169.027 10.3766 869.115 -69.7212 -36.4876 -129.428 -197.684 PRESSAVG: 3635400 742.137 -6.58178 84.0928 -6.58178 349.292 46.707 98.9999 37.5982 -1054.22 GPRESSAVG: 3635400 734.57 -12.9501 85.8143 -17.3317 343.679 42.0616 100.25 44.623 -1057.96 ENERGY: 3635400 6364.0803 12262.1755 4990.4490 242.5374 -113358.4568 1436.8104 1.9006 0.0000 35208.5202 -52851.9834 308.4752 -88060.5037 -52663.1476 309.5307 -11721.6792 540.8978 455036.2133 12.4044 6.7632 SMD 3635500 -12.564 -5.54647 -30.7078 0 0 -93.5036 PRESSURE: 3635500 -11629.2 -108.045 -59.4426 -108.045 -11842.7 384.543 -52.6914 375.154 -13205.5 GPRESSURE: 3635500 1016.44 -69.3691 -95.7972 -48.3419 452.901 271.844 -20.2602 194.167 -955.057 PRESSAVG: 3635500 700.649 -44.8869 102.749 -44.8869 234.555 105.663 110.927 95.9184 -1012.96 GPRESSAVG: 3635500 694.607 -44.9988 99.3843 -44.2771 239 106.304 110.701 77.6032 -1006.35 ENERGY: 3635500 6440.8814 12157.6203 4956.2869 245.0645 -113423.1178 1228.4467 1.8689 0.0000 35498.1380 -52894.8112 311.0126 -88392.9492 -52707.7463 310.0432 -12225.7961 171.4286 455206.4628 -25.9187 -24.2478 SMD 3635600 -12.8525 -5.79776 -30.4199 0 0 -193.879 PRESSURE: 3635600 -11862.5 -198.217 -7.56497 -198.217 -11516.9 229.764 0.239354 220.015 -13344.7 GPRESSURE: 3635600 497.516 -36.7056 81.6975 125.478 194.337 247.322 102.244 155.023 -1281.36 PRESSAVG: 3635600 745.054 -60.6033 25.4647 -60.6033 345.949 66.2929 33.7073 61.1328 -1082 GPRESSAVG: 3635600 749.587 -57.4063 32.7293 -50.9634 344.786 66.25 32.0913 62.6875 -1089.17 ENERGY: 3635600 6465.4075 12243.5612 4966.6837 256.0906 -113345.1799 1199.8626 1.0045 0.0000 35294.6751 -52917.8946 309.2300 -88212.5697 -52731.5666 310.0177 -12241.3609 -196.5016 454554.0908 3.0005 1.7330 SMD 3635700 -12.2634 -5.72931 -30.6833 0 0 -102.74 PRESSURE: 3635700 -11774.7 -116.397 -199.684 -116.397 -12081.2 172.071 -192.504 176.187 -13234.5 GPRESSURE: 3635700 291.007 -82.6665 -95.2205 -23.1458 73.5181 135.669 -27.4203 86.9587 -1577.55 PRESSAVG: 3635700 681.939 -56.91 30.1057 -56.91 431.122 66.1202 37.8402 60.9794 -1043.42 GPRESSAVG: 3635700 678.455 -60.853 18.0867 -53.4877 431.192 68.2505 39.7358 65.8628 -1047.78 ENERGY: 3635700 6386.7061 12225.3514 4965.8485 255.3524 -112858.5794 783.2197 0.3009 0.0000 35240.6313 -53001.1691 308.7565 -88241.8004 -52813.4343 310.3769 -12363.4643 -404.3422 455577.9368 23.2137 20.6222 SMD 3635800 -11.8691 -5.50599 -31.1101 0 -0 45.1987 PRESSURE: 3635800 -11203.8 -148.143 38.4596 -148.143 -12088.6 453.656 45.6023 460.796 -13147.2 GPRESSURE: 3635800 901.84 -122.226 131.747 -143.079 494.196 137.341 201.875 130.499 -1125.16 PRESSAVG: 3635800 817.705 -148.559 33.858 -148.559 360.807 83.0546 40.4936 88.2188 -1143.4 GPRESSAVG: 3635800 824.938 -138.298 35.7704 -151.826 366.544 79.7564 44.8652 87.538 -1135.09 ENERGY: 3635800 6408.2595 12212.1911 5001.2291 240.6127 -113211.8846 1150.8380 0.6038 0.0000 35269.8357 -52928.3147 309.0124 -88198.1505 -52738.5089 309.4883 -12146.5587 90.2913 453841.5304 11.7057 18.7989 SMD 3635900 -12.3632 -5.40235 -30.8063 0 0 -60.701 PRESSURE: 3635900 -11649.3 -352.909 5.01683 -352.909 -11879.5 288.841 11.5316 296.846 -13040.9 GPRESSURE: 3635900 417.357 -266.223 139.921 -274.022 471.811 -72.2741 -195.878 -7.43659 -1198.82 PRESSAVG: 3635900 699.42 -94.8628 75.9172 -94.8628 288.77 176.036 81.6564 183.999 -982.416 GPRESSAVG: 3635900 700.016 -96.3923 82.1296 -104.922 284.389 173.851 87.0781 184.983 -985.371 ENERGY: 3635900 6311.2285 12238.2207 4970.3526 236.5314 -112913.7174 850.5920 0.6433 0.0000 35449.3659 -52856.7830 310.5853 -88306.1489 -52667.1273 310.0318 -12189.8649 -103.2168 455389.2704 1.9245 -0.3224 SMD 3636000 -12.6425 -5.27814 -30.4254 0 0 -193.349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3636000 -11740.7 -283.839 -86.0646 -283.839 -12059.2 -47.0057 -74.231 -36.6042 -13239.1 GPRESSURE: 3636000 435.777 -146.768 10.2793 -301.989 464.359 -51.4219 -55.5139 162.053 -1288.12 PRESSAVG: 3636000 770.666 -109.811 -46.7702 -109.811 304.335 -3.01942 -37.2373 8.87079 -1047.47 GPRESSAVG: 3636000 774.505 -112.837 -46.8647 -111.336 301.491 3.6575 -46.9684 4.66981 -1046.27 TIMING: 3636000 CPU: 54556.6, 0.0229313/step Wall: 54556.6, 0.0229313/step, 23.0778 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3636000 6408.1612 12120.3315 4994.1445 267.7085 -113022.8007 1144.0985 1.3180 0.0000 35232.7837 -52854.2547 308.6877 -88087.0384 -52661.8539 309.3998 -12346.3235 -129.3297 456330.0859 9.1786 9.9069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3636000 WRITING COORDINATES TO DCD FILE AT STEP 3636000 WRITING COORDINATES TO RESTART FILE AT STEP 3636000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3636000 FINISHED WRITING RESTART VELOCITIES SMD 3636100 -12.688 -5.51468 -30.4235 0 0 -194.36 PRESSURE: 3636100 -11306.7 -577.776 -35.6292 -577.776 -12115 -13.2006 -25.7379 -4.77593 -13546.3 GPRESSURE: 3636100 853.083 -344.092 111.961 -309.35 463.406 -98.7299 -52.5333 26.0613 -1317.86 PRESSAVG: 3636100 731.571 -33.1199 111.626 -33.1199 324.842 -1.38635 124.572 8.9394 -1158.33 GPRESSAVG: 3636100 729.669 -34.9529 107.786 -25.4303 328.058 -7.68188 124.154 14.5142 -1153.48 ENERGY: 3636100 6422.0072 12230.5645 4991.7352 247.6864 -113498.7643 1369.6038 1.1670 0.0000 35352.3565 -52883.6437 309.7354 -88236.0002 -52695.3682 310.5967 -12322.7035 -0.4586 455121.3939 -33.9729 -31.9189 SMD 3636200 -12.7305 -5.3451 -30.4026 0 0 -201.982 PRESSURE: 3636200 -11104.1 -367.096 249.193 -367.096 -12112.7 306.146 258.152 309.59 -14311.1 GPRESSURE: 3636200 843.425 -241.984 66.8807 -301.161 300.495 -56.3609 7.62702 -25.3536 -2041.24 PRESSAVG: 3636200 823.32 -126.832 -13.4974 -126.832 413.527 -5.60432 -4.67531 0.0821283 -1145.73 GPRESSAVG: 3636200 814.253 -129.237 -16.2843 -130.386 402.277 -12.7913 -1.70481 -6.56367 -1143.92 ENERGY: 3636200 6399.4387 12254.9915 4993.8574 243.5433 -113048.9203 1134.9267 2.0003 0.0000 35185.8945 -52834.2678 308.2769 -88020.1623 -52651.4034 309.9209 -12509.3160 -299.1061 456754.8979 30.3709 24.2050 SMD 3636300 -12.6911 -5.63535 -30.6478 0 0 -117.146 PRESSURE: 3636300 -11111.2 124.25 154.519 124.25 -11292.5 169.687 164.677 173.566 -12876.2 GPRESSURE: 3636300 919.228 -14.3646 83.4571 -87.981 825.878 64.7422 -55.1261 105.298 -940.244 PRESSAVG: 3636300 847.367 -21.5497 18.2122 -21.5497 359.596 -80.9257 28.2946 -79.1718 -1235.2 GPRESSAVG: 3636300 850.618 -24.5819 19.4816 -18.4069 357.134 -66.1958 24.4187 -72.0438 -1247 ENERGY: 3636300 6405.7270 12251.3454 5024.2855 246.1321 -113011.0621 1198.7143 2.3472 0.0000 35165.8635 -52716.6472 308.1014 -87882.5107 -52519.5377 309.1196 -11759.9693 268.2875 456384.4532 -9.4136 -13.0830 SMD 3636400 -12.7788 -5.63137 -30.3506 0 0 -220.738 PRESSURE: 3636400 -11284.1 27.7393 139.923 27.7393 -11448.1 -107.707 155.935 -100.194 -13405.7 GPRESSURE: 3636400 698.035 -75.9704 52.4332 6.94766 619.659 -49.8324 10.5175 -22.793 -1379.21 PRESSAVG: 3636400 843.096 -50.1086 70.0304 -50.1086 399.646 36.7166 82.4801 40.9078 -1258.91 GPRESSAVG: 3636400 835.099 -45.6337 57.3865 -53.246 403.514 31.1639 84.2834 37.8576 -1247.91 ENERGY: 3636400 6431.0665 12105.0776 5022.8669 253.4416 -113017.1530 1035.7140 1.8299 0.0000 35374.5777 -52792.5788 309.9300 -88167.1565 -52604.9949 310.2950 -12045.9595 -20.5049 456427.5652 -5.3910 -3.0989 SMD 3636500 -12.5174 -5.45105 -30.4652 0 0 -181.278 PRESSURE: 3636500 -11552.4 -46.0744 275.738 -46.0744 -11636.9 -279.128 288.924 -264.82 -12784.5 GPRESSURE: 3636500 679.749 -168.857 231.715 98.8171 290.077 -190.243 71.4692 -107.547 -953.662 PRESSAVG: 3636500 728.444 -19.0881 43.7888 -19.0881 365.808 -27.427 58.1747 -11.8256 -1096.01 GPRESSAVG: 3636500 734.11 -18.8862 53.8209 -16.8825 375.756 -24.2945 55.0834 -15.3703 -1095.51 ENERGY: 3636500 6424.0457 12323.5992 4989.6632 233.5773 -113079.0446 1072.2234 1.8627 0.0000 35231.3620 -52802.7111 308.6753 -88034.0731 -52618.5117 309.5934 -11991.2447 5.3879 455512.5561 -0.5847 4.7868 SMD 3636600 -12.929 -5.40272 -30.3407 0 0 -224.882 PRESSURE: 3636600 -11307.3 4.56164 -231.771 4.56164 -10990.9 -318.746 -219.315 -307.909 -12529.2 GPRESSURE: 3636600 594.577 -25.4033 -342.659 -99.3161 788.694 -87.2913 -391.645 -106.122 -486.595 PRESSAVG: 3636600 586.877 15.353 11.2838 15.353 438.37 -76.1976 23.0911 -66.0103 -1055.42 GPRESSAVG: 3636600 587.684 8.88216 11.4716 16.1798 437.7 -86.0486 28.8078 -59.7195 -1061.05 ENERGY: 3636600 6341.7020 12211.7201 4953.2636 256.8426 -113083.7573 1096.6077 1.9632 0.0000 35410.9588 -52810.6993 310.2488 -88221.6581 -52617.8338 310.1281 -11609.1344 298.8918 455125.0423 -10.0588 -11.8881 SMD 3636700 -12.875 -5.60413 -30.4657 0 0 -181.8 PRESSURE: 3636700 -11147.3 -74.5969 -251.366 -74.5969 -11657 -154.702 -233.867 -153.812 -13868 GPRESSURE: 3636700 861.539 79.5756 -195.856 -59.6654 278.914 -37.5414 -184.481 152.656 -1456.44 PRESSAVG: 3636700 600.286 27.7968 -49.8822 27.7968 462.621 -32.2848 -33.9969 -25.5148 -1142.59 GPRESSAVG: 3636700 599.269 36.2818 -44.021 23.4381 466.936 -26.3138 -22.5397 -31.3763 -1133.92 ENERGY: 3636700 6361.1722 12321.1260 4993.9629 242.8320 -113257.2019 1067.8463 2.2280 0.0000 35389.2539 -52878.7807 310.0586 -88268.0346 -52692.9591 310.4284 -12224.1065 -105.3276 455442.7929 -26.5623 -22.5708 SMD 3636800 -12.8563 -5.84572 -30.6828 0 0 -106.72 PRESSURE: 3636800 -11344 -96.3074 -29.5429 -96.3074 -11720.9 -319.38 -21.2059 -304.052 -13370 GPRESSURE: 3636800 906.696 80.3521 84.2536 26.9849 329.634 -321.093 26.2747 -326.134 -1119.01 PRESSAVG: 3636800 779.067 -102.983 -43.1264 -102.983 365.997 -60.2752 -32.6372 -51.2359 -1074.54 GPRESSAVG: 3636800 787.523 -111.969 -44.5232 -101.949 358.31 -52.042 -45.5933 -50.5366 -1070.32 ENERGY: 3636800 6364.3404 12221.9633 4982.4503 250.7775 -113022.0440 991.1537 2.3665 0.0000 35331.8484 -52877.1438 309.5557 -88208.9922 -52691.6236 309.0654 -12144.9755 39.1075 454452.7199 23.5070 25.1724 SMD 3636900 -12.6597 -6.13685 -30.1606 0 0 -288.471 PRESSURE: 3636900 -11426.6 -340.735 -276.553 -340.735 -11255 -7.6765 -261.151 0.666125 -13176.9 GPRESSURE: 3636900 1053.74 -184.489 -167.383 108.433 823.706 -161.569 -123.318 -136.02 -880.627 PRESSAVG: 3636900 719.451 -0.877494 -34.241 -0.877494 414.761 -132.991 -20.8211 -123.362 -1106.89 GPRESSAVG: 3636900 720.758 12.8131 -30.2212 3.00105 415.762 -145.697 -17.223 -116.644 -1119.31 ENERGY: 3636900 6358.4534 12193.7179 5041.3759 252.1253 -113386.4879 1267.3149 1.9879 0.0000 35429.7415 -52841.7710 310.4134 -88271.5125 -52653.8813 309.1980 -11952.8126 332.2720 454745.4001 9.1072 5.7383 SMD 3637000 -12.7751 -5.72965 -30.7753 0 0 -75.2925 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3637000 -11694.5 175.514 -130.984 175.514 -11959.4 152.043 -114.428 162.382 -13418.5 GPRESSURE: 3637000 608.636 317.361 74.8435 291.286 192.828 125.869 -94.6209 50.8789 -1025.58 PRESSAVG: 3637000 626.727 87.056 -145.189 87.056 397.305 -60.4066 -128.898 -49.4545 -998.823 GPRESSAVG: 3637000 616.23 80.4084 -147.495 86.7076 398.105 -53.2289 -133.127 -52.2744 -995.28 TIMING: 3637000 CPU: 54579.6, 0.0229645/step Wall: 54579.6, 0.0229645/step, 23.1048 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3637000 6436.2222 12256.6997 4974.7168 262.4620 -113098.7594 964.5693 2.8170 0.0000 35370.8955 -52830.3768 309.8978 -88201.2723 -52641.0441 310.3361 -12357.4774 -74.7059 455264.9918 8.4031 6.3520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3637000 WRITING COORDINATES TO DCD FILE AT STEP 3637000 WRITING COORDINATES TO RESTART FILE AT STEP 3637000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3637000 FINISHED WRITING RESTART VELOCITIES SMD 3637100 -12.6611 -5.80884 -30.6463 0 0 -120.43 PRESSURE: 3637100 -11378.2 -144.806 -323.454 -144.806 -11631.9 482.158 -312.623 493.283 -13740.3 GPRESSURE: 3637100 811.235 45.2279 -48.657 143.837 243.863 505.293 -74.873 345.875 -1791.75 PRESSAVG: 3637100 677.046 -16.344 -88.8203 -16.344 452.388 70.1896 -75.6456 81.7972 -1060.62 GPRESSAVG: 3637100 683.635 -15.4362 -84.4512 -18.2689 450.799 67.8476 -73.7881 77.0143 -1065.79 ENERGY: 3637100 6473.3388 12134.8549 5020.6182 254.4271 -113157.5116 1158.5318 2.8081 0.0000 35264.8838 -52848.0489 308.9690 -88112.9327 -52659.1460 309.1405 -12250.1158 -245.5503 456551.8149 22.9377 22.8828 SMD 3637200 -12.6715 -5.8272 -30.8145 0 0 -62.3451 PRESSURE: 3637200 -12010.8 -341.393 -199.835 -341.393 -11503.1 117.687 -191.036 133.247 -13197.6 GPRESSURE: 3637200 423.584 -9.73968 -125.457 -6.35596 372.422 104.651 -56.4963 74.9691 -1006.36 PRESSAVG: 3637200 706.76 -1.56454 -31.3663 -1.56454 362.356 61.417 -22.8494 72.7273 -1146.02 GPRESSAVG: 3637200 701.805 -8.44715 -40.0234 1.25326 366.513 60.5658 -31.8706 77.9929 -1148.1 ENERGY: 3637200 6274.1366 12270.9359 5007.9772 257.4065 -113117.6009 951.9414 2.6060 0.0000 35425.6401 -52926.9572 310.3774 -88352.5973 -52740.0324 309.4834 -12237.1605 -70.1170 456383.5767 -25.6360 -26.5950 SMD 3637300 -12.5538 -5.06119 -30.7079 0 0 -99.7511 PRESSURE: 3637300 -12131 55.9515 -14.0309 55.9515 -11314.6 721.436 -10.6878 740.434 -13325.9 GPRESSURE: 3637300 166.436 133.355 54.6653 99.3905 808.796 363.317 -38.9412 455.509 -1067.14 PRESSAVG: 3637300 598.424 29.36 -27.8714 29.36 523.606 142.22 -20.9085 159.997 -1168.45 GPRESSAVG: 3637300 613.828 40.6354 -24.4688 19.4868 512.428 141.746 -12.0498 163.741 -1163.96 ENERGY: 3637300 6600.3966 12121.4838 4986.7068 246.4286 -113180.9770 1153.0711 1.5687 0.0000 35269.8385 -52801.4830 309.0124 -88071.3215 -52622.5057 309.2620 -12257.1547 -30.6368 455893.5550 -15.4728 -12.5677 SMD 3637400 -12.7063 -5.42769 -30.7754 0 0 -76.6494 PRESSURE: 3637400 -10939.4 -45.8413 35.3808 -45.8413 -11192.5 553.793 39.1421 571.069 -13113.2 GPRESSURE: 3637400 845.633 143.212 43.0749 -119.054 669.775 237.8 51.3227 271.057 -1103.69 PRESSAVG: 3637400 637.98 -34.2417 50.6645 -34.2417 528.126 171.375 53.3434 187.189 -1184.15 GPRESSAVG: 3637400 626.167 -43.5325 54.0361 -25.0634 528.481 173.466 57.8924 188.206 -1181.27 ENERGY: 3637400 6487.8894 12165.0229 5008.2091 255.2169 -113065.4135 892.1181 1.6900 0.0000 35462.3526 -52792.9145 310.6991 -88255.2671 -52605.8434 310.0674 -11748.3887 137.2398 455231.8732 -6.0132 -8.8755 SMD 3637500 -12.765 -5.89354 -30.4114 0 0 -203.424 PRESSURE: 3637500 -11430.4 -224.425 -195.035 -224.425 -12213.2 709.532 -183.073 727.616 -13477.2 GPRESSURE: 3637500 761.112 -27.5826 -6.448 -62.0079 -40.4702 302.88 121.373 590.709 -1383.61 PRESSAVG: 3637500 796.062 13.2466 27.028 13.2466 423.149 127.972 35.1798 145.246 -1147.22 GPRESSAVG: 3637500 796.229 24.1785 21.6527 6.0787 428.378 141.052 44.3958 139.158 -1146.15 ENERGY: 3637500 6428.9769 12228.5087 5007.0933 256.2323 -112911.7493 806.5187 2.1395 0.0000 35416.5867 -52765.6931 310.2981 -88182.2799 -52583.3508 310.3475 -12373.5978 -220.9878 455286.7817 23.9975 26.1516 SMD 3637600 -12.764 -5.67135 -30.9293 0 0 -23.8502 PRESSURE: 3637600 -11107 -178.089 -220.104 -178.089 -11749.6 406.778 -212.662 418.881 -12734.5 GPRESSURE: 3637600 1080.45 -215.261 -47.4423 -237.025 323.259 128.265 6.71951 303.356 -663.696 PRESSAVG: 3637600 646.82 -73.5805 19.4163 -73.5805 369.786 329.549 26.9939 345.11 -1073.09 GPRESSAVG: 3637600 645.116 -79.7412 17.5193 -74.5279 376.899 309.916 19.3142 351.264 -1078.97 ENERGY: 3637600 6324.1885 12318.8828 4965.5126 247.0959 -113283.4159 1257.8452 1.1858 0.0000 35441.3353 -52727.3697 310.5149 -88168.7050 -52537.4129 310.7003 -11863.6823 246.6719 454998.5863 -18.8265 -18.9844 SMD 3637700 -12.6824 -5.52298 -31.1926 0 -0 67.2421 PRESSURE: 3637700 -11589.5 312.849 177.966 312.849 -11129.3 311.447 178.827 319.33 -13396.6 GPRESSURE: 3637700 722.679 -40.7145 234.748 -40.8544 752.811 -17.2669 174.367 288.337 -1214.8 PRESSAVG: 3637700 717.502 -91.0435 23.1979 -91.0435 364.484 93.2675 28.0445 103.917 -1041.1 GPRESSAVG: 3637700 718.807 -95.9038 25.9843 -81.4895 357.791 97.1109 20.7994 100.421 -1033.23 ENERGY: 3637700 6387.0299 12246.3037 5009.8902 251.5981 -112954.5961 1084.0392 1.1596 0.0000 35199.4543 -52775.1211 308.3957 -87974.5754 -52590.3229 309.3500 -12038.4652 86.8950 455500.3755 13.6295 14.4564 SMD 3637800 -13.0049 -5.21731 -30.6928 0 0 -106.718 PRESSURE: 3637800 -11667.2 -142.493 55.4939 -142.493 -11965.5 284.539 54.67 287.315 -13144.4 GPRESSURE: 3637800 626.775 -414.112 14.4096 -141.723 292.181 344.058 89.9737 85.197 -993.034 PRESSAVG: 3637800 687.618 -194.17 -5.87407 -194.17 422.996 63.9914 -3.56526 69.405 -1090.93 GPRESSAVG: 3637800 690.453 -176.566 -1.99467 -203.303 422.66 74.4659 -6.60145 56.9106 -1100.14 ENERGY: 3637800 6431.2145 12316.8873 5089.3628 263.6004 -113322.8220 1205.7888 0.7912 0.0000 35191.9763 -52823.2007 308.3302 -88015.1769 -52637.0707 309.4072 -12259.0348 -24.6928 455052.6762 6.5605 4.3233 SMD 3637900 -13.1966 -5.5499 -30.5401 0 0 -160.129 PRESSURE: 3637900 -12023.6 336.884 -92.2931 336.884 -12485.5 200.919 -86.9231 211.541 -13705.1 GPRESSURE: 3637900 450.417 268.926 -123.041 232.856 -116.575 77.3866 -0.334659 70.2202 -1548.79 PRESSAVG: 3637900 710.319 -11.8477 -26.1486 -11.8477 257.247 134.407 -24.8622 139.544 -952.951 GPRESSAVG: 3637900 711.602 -17.5022 -20.0227 -3.53796 258.283 131.911 -13.2511 148.939 -949.412 ENERGY: 3637900 6523.9598 12151.5128 4981.8566 242.5453 -113281.7933 1171.7463 1.6623 0.0000 35391.7520 -52816.7582 310.0805 -88208.5102 -52634.5673 310.1118 -12738.0603 -404.9818 455523.9433 4.8716 6.8242 SMD 3638000 -12.9851 -5.48109 -30.7776 0 0 -77.9438 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3638000 -11751.5 184.718 -170.851 184.718 -11748.4 31.6682 -163.91 44.8781 -13492.1 GPRESSURE: 3638000 607.342 76.0869 -125.368 102.628 376.654 77.347 -162.928 133.704 -1463.66 PRESSAVG: 3638000 658.496 5.05821 -37.0972 5.05821 343.077 161.258 -31.9541 172.587 -973.79 GPRESSAVG: 3638000 658.988 3.78462 -37.4781 3.81843 343.218 165.094 -34.0162 169.385 -969.043 TIMING: 3638000 CPU: 54602.4, 0.0228718/step Wall: 54602.4, 0.0228718/step, 23.0052 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3638000 6463.8703 12207.0978 4972.4966 262.2611 -113319.4234 1139.7682 1.5913 0.0000 35505.1573 -52767.1808 311.0741 -88272.3381 -52587.1010 310.9299 -12330.6267 -159.8870 455305.7295 9.2609 11.0544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3638000 WRITING COORDINATES TO DCD FILE AT STEP 3638000 WRITING COORDINATES TO RESTART FILE AT STEP 3638000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3638000 FINISHED WRITING RESTART VELOCITIES SMD 3638100 -12.8406 -5.80395 -30.6121 0 0 -135.801 PRESSURE: 3638100 -11583.2 -185.791 -238.335 -185.791 -11249.5 215.245 -232.498 220.28 -12637.4 GPRESSURE: 3638100 813.001 -281.094 -235.489 -226.736 835.746 -46.5282 -174.772 126.667 -735.779 PRESSAVG: 3638100 741.843 39.6088 -7.11866 39.6088 473.093 118.178 -2.55854 126.345 -1168.67 GPRESSAVG: 3638100 744.545 35.0704 -13.4811 32.919 472.547 111.741 -12.4392 129.122 -1180.69 ENERGY: 3638100 6355.5159 12220.5113 5032.0706 264.8158 -113573.4578 1577.4599 1.5513 0.0000 35342.4255 -52779.1075 309.6484 -88121.5330 -52593.6657 310.7225 -11823.3919 304.3228 454844.0974 15.4220 12.1325 SMD 3638200 -12.762 -5.95451 -30.9121 0 0 -31.9268 PRESSURE: 3638200 -11874.1 -295.773 -102.41 -295.773 -11568.7 432.905 -96.7895 442.77 -12982.3 GPRESSURE: 3638200 596.399 -50.4105 -68.1957 -164.424 437.16 250.117 -19.5404 188.78 -859.941 PRESSAVG: 3638200 759.103 36.4917 61.1656 36.4917 459.197 144.249 67.3236 154.463 -1162.92 GPRESSAVG: 3638200 749.577 33.7865 54.1864 42.9171 460.44 137.748 81.2055 160.465 -1153.96 ENERGY: 3638200 6403.0984 12335.0045 5011.0417 248.9858 -113227.1458 1210.0639 2.4053 0.0000 35260.0820 -52756.4643 308.9269 -88016.5463 -52576.5090 309.9162 -12141.7215 57.8726 456641.0744 18.4610 18.6869 SMD 3638300 -12.8445 -5.68028 -30.5764 0 0 -148.91 PRESSURE: 3638300 -11375.2 -124.576 -314.529 -124.576 -11392.5 220.955 -298.73 239.219 -13146.9 GPRESSURE: 3638300 725.129 -34.9801 -103.907 38.5465 340.302 62.4707 -246.322 81.4441 -1150.17 PRESSAVG: 3638300 674.102 15.7267 13.1625 15.7267 416.93 127.3 23.9897 140.03 -1101.04 GPRESSAVG: 3638300 673.843 12.0849 31.6978 18.8573 419.98 129.256 11.0441 132.545 -1107.62 ENERGY: 3638300 6421.2499 12203.7044 5026.5552 256.4841 -113235.0806 1158.1830 2.2287 0.0000 35407.3899 -52759.2855 310.2175 -88166.6754 -52579.3440 310.0473 -11971.5484 -28.2452 456497.4845 -3.3348 -4.5986 SMD 3638400 -13.1844 -5.77842 -30.4657 0 0 -187.711 PRESSURE: 3638400 -11241.3 177.035 -142.001 177.035 -11664.6 69.1015 -127.106 72.7428 -12969 GPRESSURE: 3638400 740.642 329.719 -237.772 184.533 376.674 -43.8612 -99.8714 -114.046 -934.727 PRESSAVG: 3638400 805.729 80.9297 36.1017 80.9297 299.755 47.9599 51.7604 59.5449 -1096.37 GPRESSAVG: 3638400 808.772 89.6577 24.9374 65.2738 296.077 54.8541 54.4239 63.1545 -1088.57 ENERGY: 3638400 6461.6529 12189.5052 5054.5980 266.2918 -113513.4688 1206.8231 1.5951 0.0000 35558.4858 -52774.5168 311.5413 -88333.0026 -52584.1237 310.9381 -11958.3186 60.8626 455766.7766 3.0369 5.4251 SMD 3638500 -12.8714 -5.96621 -30.5981 0 0 -142.044 PRESSURE: 3638500 -11767.9 90.3471 -123.384 90.3471 -12235.2 142.562 -112.542 144.267 -13743 GPRESSURE: 3638500 325.847 93.0998 -125.713 96.1414 39.3 187.817 77.845 -11.2246 -1504.6 PRESSAVG: 3638500 746.656 123.486 42.107 123.486 274.522 166.208 52.1371 168.687 -999.66 GPRESSAVG: 3638500 750.664 119.44 28.793 138.627 277.117 157.707 54.7373 175.372 -1006.31 ENERGY: 3638500 6419.8453 12070.4922 5078.2418 243.8305 -113251.6132 1077.4703 1.2176 0.0000 35539.2262 -52821.2894 311.3726 -88360.5156 -52634.1534 310.6090 -12582.0278 -379.8177 455612.9787 7.1730 7.1565 SMD 3638600 -12.7256 -5.74442 -30.8283 0 0 -62.441 PRESSURE: 3638600 -11083.4 169.534 13.6226 169.534 -11758.7 79.8498 29.3209 71.2997 -13298.4 GPRESSURE: 3638600 1112.64 155.428 138.247 176.766 476.83 101.64 315.962 -22.1638 -1206.04 PRESSAVG: 3638600 828.545 88.7458 66.2265 88.7458 355.379 150.044 79.4424 146.432 -1158.03 GPRESSAVG: 3638600 827.621 88.3554 77.2245 85.1631 354.295 163.386 80.4197 142.84 -1152.99 ENERGY: 3638600 6393.2887 12123.6850 5018.6588 255.1688 -113367.6668 1118.2376 1.7703 0.0000 35539.4168 -52917.4407 311.3743 -88456.8576 -52728.4054 310.4122 -12046.8429 127.8111 454784.5643 8.6316 9.6411 SMD 3638700 -13.0431 -6.01118 -30.8346 0 0 -60.5694 PRESSURE: 3638700 -11056.8 -200 209.629 -200 -11842.9 -24.5405 227.912 -34.6229 -12645.7 GPRESSURE: 3638700 1170.08 81.9358 61.9323 -26.4129 520.461 -78.358 63.2437 -135.985 -773.549 PRESSAVG: 3638700 799.609 5.17996 31.9008 5.17996 301.283 123.064 49.9056 111.492 -1063.29 GPRESSAVG: 3638700 797.812 17.7917 25.8362 14.4507 293.557 120.375 51.006 115.542 -1060.66 ENERGY: 3638700 6358.7249 12262.6404 5046.0244 252.0396 -113539.8815 1365.3487 3.0072 0.0000 35321.4287 -52930.6676 309.4644 -88252.0963 -52744.8996 310.0392 -11848.4894 305.6633 454752.8982 12.5327 10.2368 SMD 3638800 -12.6504 -6.33139 -30.7919 0 0 -75.7679 PRESSURE: 3638800 -11765.3 153.592 159.203 153.592 -11947.3 373.66 168.555 374.942 -12915.9 GPRESSURE: 3638800 572.245 108.342 -81.8752 238.936 372.423 302.015 53.4107 205.61 -879.377 PRESSAVG: 3638800 654.929 44.6829 39.8749 44.6829 311.501 159.109 54.4676 155.78 -1041.06 GPRESSAVG: 3638800 652.34 31.3452 42.926 42.2639 314.442 163.09 44.1927 153.745 -1035.93 ENERGY: 3638800 6404.2318 12249.4818 4984.0048 261.7832 -113578.0052 1346.2770 1.7196 0.0000 35456.2893 -52874.2177 310.6460 -88330.5070 -52685.7140 310.3452 -12209.4852 21.7639 455363.2471 -24.8771 -23.0488 SMD 3638900 -12.4298 -6.23134 -30.9033 0 0 -37.4232 PRESSURE: 3638900 -11595.1 -25.1453 413.859 -25.1453 -11444.3 235.201 419.71 242.754 -13122.1 GPRESSURE: 3638900 682.102 150.844 381.278 288.627 559.736 334.471 158.669 181.683 -973.806 PRESSAVG: 3638900 695.891 29.5814 209.455 29.5814 338.752 87.3686 217.496 93.0793 -1045.71 GPRESSAVG: 3638900 700.204 31.7478 217.522 24.7587 341.365 79.4693 231.919 93.1463 -1052.14 ENERGY: 3638900 6398.8081 12242.9650 5005.5728 258.3456 -113134.9331 1210.1357 2.3109 0.0000 35174.1442 -52842.6508 308.1740 -88016.7950 -52659.5976 310.1213 -12053.8341 89.3442 456764.7759 -3.6896 -3.5248 SMD 3639000 -12.6198 -6.27469 -30.8411 0 0 -59.3716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3639000 -12005 -123.312 173.35 -123.312 -11857.1 -30.081 182.504 -16.6073 -13764.8 GPRESSURE: 3639000 600.559 46.3762 109.354 -76.3672 233.932 109.566 214.506 27.9204 -1404.13 PRESSAVG: 3639000 639.568 101.984 80.8952 101.984 402.663 69.4215 88.6097 76.2122 -1111.69 GPRESSAVG: 3639000 638.186 106.094 78.0872 96.3369 392.491 67.6031 81.5507 63.8033 -1108.48 TIMING: 3639000 CPU: 54625.3, 0.02286/step Wall: 54625.3, 0.02286/step, 22.987 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3639000 6416.8221 12254.9143 4952.4801 253.8283 -113765.1856 1348.9564 2.1215 0.0000 35642.5832 -52893.4795 312.2781 -88536.0627 -52705.0958 310.3244 -12542.3121 -189.8780 455877.6360 -23.1512 -25.9326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3639000 WRITING COORDINATES TO DCD FILE AT STEP 3639000 WRITING COORDINATES TO RESTART FILE AT STEP 3639000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3639000 FINISHED WRITING RESTART VELOCITIES SMD 3639100 -12.8245 -5.98218 -30.8569 0 0 -54.2257 PRESSURE: 3639100 -11607.8 -351.24 -113.183 -351.24 -11933.6 182.425 -106.755 186.147 -12844.8 GPRESSURE: 3639100 829.826 -319.062 -7.53245 -322.294 454.891 306.428 -60.0653 224.684 -957.824 PRESSAVG: 3639100 755.061 -31.699 -33.6431 -31.699 356.542 12.0556 -27.4215 20.0262 -1118.91 GPRESSAVG: 3639100 755.579 -39.6063 -33.3048 -22.9965 357.942 23.8869 -30.5509 28.279 -1120.03 ENERGY: 3639100 6369.0262 12350.6371 4951.6074 235.7379 -113247.3191 1367.2855 2.4269 0.0000 35179.6608 -52790.9373 308.2223 -87970.5981 -52611.4230 310.4522 -12128.7315 108.9644 456097.2268 -2.4353 -2.1709 SMD 3639200 -13.1212 -5.94349 -30.7075 0 0 -106.465 PRESSURE: 3639200 -10843.1 239.268 -164.359 239.268 -11637.2 159.267 -161.302 163.601 -13001.8 GPRESSURE: 3639200 1140.33 82.5329 -148.202 80.3168 416.874 23.3066 -109.467 161.841 -831.766 PRESSAVG: 3639200 797.471 -81.2401 1.70258 -81.2401 205.833 39.1465 7.58583 40.0117 -1087.03 GPRESSAVG: 3639200 794.774 -81.6948 1.68723 -77.5535 210.489 25.9368 17.7038 38.6222 -1087.45 ENERGY: 3639200 6442.0380 12345.8589 5010.4374 235.2672 -113268.3974 1143.6781 2.8911 0.0000 35227.1139 -52861.1127 308.6381 -88088.2266 -52677.9322 310.1218 -11827.3861 241.8141 455790.0951 -27.9077 -27.3963 LDB: ============= START OF LOAD BALANCING ============== 54637.5 LDB: ============== END OF LOAD BALANCING =============== 54637.5 SMD 3639300 -13.2826 -5.74469 -30.5417 0 0 -164.42 PRESSURE: 3639300 -11431.4 87.8313 -226.957 87.8313 -12317 48.5698 -225.481 53.5381 -13706.4 GPRESSURE: 3639300 705.14 -68.0857 -184.981 -150.777 -28.601 -0.30694 -45.7249 -138.462 -1259.66 PRESSAVG: 3639300 922.278 24.6478 16.6382 24.6478 319.004 27.7391 16.6913 32.404 -1234.77 GPRESSAVG: 3639300 915.472 26.1768 10.9206 5.11329 320.305 34.7315 12.0416 37.4704 -1227.58 ENERGY: 3639300 6511.4143 12119.8025 5015.0934 253.7672 -113357.7717 1318.7631 3.2015 0.0000 35318.5181 -52817.2116 309.4389 -88135.7297 -52638.4830 309.4876 -12484.9330 -194.3747 455273.4768 2.1705 2.7310 LDB: ============= START OF LOAD BALANCING ============== 54639.8 LDB: TIME 54639.8 LOAD: AVG 1.51515 MAX 1.56732 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23182 LDB: TIME 54639.8 LOAD: AVG 1.51515 MAX 1.56732 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23182 LDB: ============== END OF LOAD BALANCING =============== 54639.8 SMD 3639400 -13.2273 -5.83517 -30.8105 0 0 -71.382 PRESSURE: 3639400 -11406.8 -89.7669 -118.676 -89.7669 -11850.7 296.733 -120.747 308.194 -13277 GPRESSURE: 3639400 772.691 -50.8793 -34.2095 -216.333 609.267 153.61 28.7581 285.867 -1156.02 PRESSAVG: 3639400 788.873 -50.4294 90.8379 -50.4294 336.436 56.2996 88.9865 63.75 -1061.85 GPRESSAVG: 3639400 798.418 -45.5989 95.6058 -56.994 335.171 55.7803 83.1712 60.8344 -1069.12 ENERGY: 3639400 6452.0204 12258.7607 4988.2382 239.0370 -113373.0672 1234.8830 3.3978 0.0000 35331.6040 -52865.1261 309.5535 -88196.7301 -52679.1924 310.0145 -12178.1638 75.3133 456507.8009 21.1517 21.4878 SMD 3639500 -12.7178 -6.09333 -30.8412 0 0 -61.0872 PRESSURE: 3639500 -10805.7 47.4677 -169.304 47.4677 -12591.4 270.517 -172.293 277.218 -13035.9 GPRESSURE: 3639500 964.016 -138.57 66.0051 14.2552 -233.808 245.207 26.3955 159.625 -1053.19 PRESSAVG: 3639500 876.245 -115.965 30.5281 -115.965 211.681 -11.0782 26.7225 0.923765 -1071.49 GPRESSAVG: 3639500 861.242 -116.228 22.122 -98.647 212.345 -14.2752 30.3846 -1.75845 -1077.55 ENERGY: 3639500 6391.6013 12216.5631 5035.0041 242.5859 -113194.4970 1193.4871 3.1268 0.0000 35224.5167 -52887.6119 308.6153 -88112.1287 -52700.2152 309.4141 -12144.3546 -107.6593 456050.1275 5.4775 -1.3202 SMD 3639600 -13.0713 -6.19453 -30.6477 0 0 -128.63 PRESSURE: 3639600 -11583.9 -30.6029 240.6 -30.6029 -11650.9 -68.1176 240.016 -60.8368 -13434.6 GPRESSURE: 3639600 634.215 -297.609 -55.0876 -32.1977 140.273 23.1046 159.266 136.768 -1283.88 PRESSAVG: 3639600 809.67 -76.2399 1.09558 -76.2399 251.105 28.8766 -2.07563 37.8809 -1063.87 GPRESSAVG: 3639600 816.777 -71.9372 11.8917 -84.8928 251.759 25.8921 -4.45699 38.0581 -1064.8 ENERGY: 3639600 6408.2898 12195.5695 5060.3656 241.4697 -113192.5696 1099.4342 2.6718 0.0000 35354.1704 -52830.5985 309.7513 -88184.7688 -52641.4490 309.8659 -12223.1356 -169.7957 456223.6592 -1.0304 1.2462 SMD 3639700 -13.268 -5.84183 -30.8666 0 0 -52.9364 PRESSURE: 3639700 -11025.8 25.2197 30.8491 25.2197 -11945.2 -344.258 30.8777 -336.651 -13152.3 GPRESSURE: 3639700 784.145 19.0049 -87.8092 -70.4605 140.07 -183.598 -29.1851 177.539 -924.795 PRESSAVG: 3639700 840.641 -22.8148 201.276 -22.8148 277.03 1.21417 200.798 9.93157 -1069.29 GPRESSAVG: 3639700 842.019 -27.0683 201.708 -28.6968 274.79 2.06245 205.575 7.18188 -1056.76 ENERGY: 3639700 6454.8906 12150.0745 5030.9331 243.9606 -113622.7979 1318.3346 2.9806 0.0000 35626.9372 -52794.6867 312.1411 -88421.6240 -52599.1246 310.3897 -12041.0890 -0.1934 455875.4542 16.1282 20.0159 SMD 3639800 -13.0107 -5.70239 -31.1216 0 -0 35.2845 PRESSURE: 3639800 -10906.5 -279.627 399.801 -279.627 -12011.8 -78.0154 401.395 -70.45 -12800.5 GPRESSURE: 3639800 868.959 -219.486 91.5526 -19.9409 1.86975 -84.4441 214.388 140.171 -865.834 PRESSAVG: 3639800 937.603 -24.8692 48.0133 -24.8692 198.816 23.6071 50.6139 33.3772 -1103.27 GPRESSAVG: 3639800 934.136 -18.4467 47.1483 -15.6185 196.685 32.3325 50.2903 34.7627 -1103.65 ENERGY: 3639800 6446.5850 12212.3160 5068.9669 244.5691 -113247.6491 1154.6747 3.6263 0.0000 35400.3292 -52716.5819 310.1557 -88116.9112 -52532.2770 310.1948 -11906.2418 1.6649 455516.3312 11.0488 9.0566 SMD 3639900 -12.964 -5.75285 -30.7036 0 0 -110.261 PRESSURE: 3639900 -11553.5 -136.559 358.904 -136.559 -12508.3 95.3306 364.814 106.599 -13790.2 GPRESSURE: 3639900 608.263 1.48449 92.5596 -19.9395 -308.084 82.1623 363.361 155.75 -1615.14 PRESSAVG: 3639900 888.276 39.871 246.866 39.871 129.544 -67.5928 250.106 -59.877 -1024.11 GPRESSAVG: 3639900 894.658 39.4728 245.181 40.8677 138.877 -71.79 248.192 -51.0613 -1025.57 ENERGY: 3639900 6426.8771 12309.6506 5037.4312 252.9408 -113045.7822 940.7719 2.0135 0.0000 35288.8064 -52787.2906 309.1786 -88076.0971 -52598.1403 310.7449 -12617.3529 -438.3217 455986.1795 -2.0962 2.6554 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3640000 -13.0231 -5.78524 -30.645 0 0 -130.981 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3640000 -11647.1 364.111 101.934 364.111 -11810.2 179.516 103.625 199.9 -13606.7 GPRESSURE: 3640000 700.818 171.284 110.534 245.541 377.226 309.477 147.584 175.843 -1617.52 PRESSAVG: 3640000 866.542 -65.7591 163.044 -65.7591 239.469 20.2971 166.695 34.6544 -1072.76 GPRESSAVG: 3640000 876.838 -71.5441 164.311 -61.9619 229.663 14.0025 167.567 24.4005 -1071 TIMING: 3640000 CPU: 54648.2, 0.0229204/step Wall: 54648.2, 0.0229204/step, 23.0414 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640000 6396.3454 12352.1735 4988.8618 255.0076 -113038.6138 913.7010 2.3947 0.0000 35331.3441 -52798.7858 309.5513 -88130.1299 -52607.5615 310.3418 -12354.6572 -179.8253 456478.8230 11.0823 11.8328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3640000 WRITING COORDINATES TO DCD FILE AT STEP 3640000 WRITING COORDINATES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART VELOCITIES SMD 3640100 -12.9302 -5.41885 -30.7739 0 0 -86.5424 PRESSURE: 3640100 -11467.1 -142.401 411.12 -142.401 -11996.9 76.4189 412.203 80.5236 -12890.9 GPRESSURE: 3640100 922.166 -210.078 329.63 -147.39 611.739 87.6737 244.786 179.351 -855.644 PRESSAVG: 3640100 882.906 -58.8724 131.414 -58.8724 160.426 31.1292 132.496 41.3222 -1032.34 GPRESSAVG: 3640100 867.765 -52.4951 130.778 -59.243 171.531 25.6053 135.339 50.4507 -1036.68 ENERGY: 3640100 6424.4220 12255.7354 5020.5960 257.6577 -113561.2132 1381.4843 1.1561 0.0000 35349.6937 -52870.4680 309.7120 -88220.1617 -52687.4822 310.1655 -12118.2988 226.0871 456165.6613 3.6649 0.8715 SMD 3640200 -12.8229 -5.4838 -31.1076 0 -0 29.0301 PRESSURE: 3640200 -12537 -92.5275 309.661 -92.5275 -12559.9 173.498 315.911 183.812 -13098.7 GPRESSURE: 3640200 -19.5913 -36.3533 113.43 -9.96044 -170.835 186.365 89.2776 -25.21 -1113.63 PRESSAVG: 3640200 761.494 -52.1306 161.785 -52.1306 277.817 -0.990968 167.536 4.17528 -979.306 GPRESSAVG: 3640200 754.591 -60.4831 163.002 -47.0598 275.071 8.43303 174.079 -0.499785 -972.536 ENERGY: 3640200 6487.7099 12175.8519 4967.2321 262.5683 -113222.5694 1228.0887 3.7061 0.0000 35213.4555 -52883.9569 308.5184 -88097.4125 -52698.5610 309.0625 -12731.8883 -434.6840 455677.3707 20.0018 19.0422 SMD 3640300 -12.7225 -5.7341 -30.9056 0 0 -41.489 PRESSURE: 3640300 -12040.4 -60.4412 70.2751 -60.4412 -11853.7 148.935 70.8845 150.795 -12784.4 GPRESSURE: 3640300 588.277 203.892 -72.3933 68.3419 429.886 -9.89696 -5.01399 -93.5963 -897.439 PRESSAVG: 3640300 701.211 -22.7866 175.798 -22.7866 180.653 82.8633 179.726 85.1504 -946.258 GPRESSAVG: 3640300 712.629 -17.5972 168.496 -24.6665 176.086 75.9062 173.803 90.9107 -953.173 ENERGY: 3640300 6474.2900 12202.0254 5039.8318 241.6498 -113241.9966 1223.1465 1.0015 0.0000 35161.7381 -52898.3137 308.0653 -88060.0518 -52717.8046 309.4530 -12226.1510 40.2415 455983.8391 -21.4647 -21.4857 SMD 3640400 -12.9038 -5.76663 -30.8832 0 0 -49.6038 PRESSURE: 3640400 -11884 -134.06 -209.032 -134.06 -12186.1 38.3423 -197.111 37.6978 -13183.8 GPRESSURE: 3640400 444.024 92.5016 -37.632 21.4987 312.931 20.5094 -159.048 48.4019 -794.253 PRESSAVG: 3640400 784.112 -27.2516 41.7266 -27.2516 190.466 70.2014 50.8669 74.8749 -938.642 GPRESSAVG: 3640400 782.052 -26.4757 41.073 -26.1215 191.111 89.2585 56.3826 61.3417 -937.404 ENERGY: 3640400 6457.6793 12144.6380 5017.3512 267.3700 -113433.8224 1276.0504 1.7256 0.0000 35374.6673 -52894.3405 309.9308 -88269.0078 -52708.3792 309.6737 -12418.0073 -12.4325 456157.8017 11.9789 11.9199 SMD 3640500 -12.9125 -5.40504 -30.8368 0 0 -66.0791 PRESSURE: 3640500 -11591.5 101.612 266.56 101.612 -12454.9 -19.0002 283.154 -8.9115 -13030.5 GPRESSURE: 3640500 700.073 59.1639 242.382 69.2947 71.2934 -165.597 198.264 -162.897 -920.608 PRESSAVG: 3640500 755.629 -81.7088 101.464 -81.7088 222.624 -80.4277 114.954 -74.771 -1008.2 GPRESSAVG: 3640500 746.611 -88.0921 94.9528 -87.655 228.377 -90.2631 111.483 -62.8677 -1006.79 ENERGY: 3640500 6414.9482 12348.2273 4989.1633 262.0639 -113248.6592 1016.9336 2.6165 0.0000 35320.4478 -52894.2586 309.4558 -88214.7064 -52712.6139 310.0749 -12358.9908 -49.7471 455787.7463 -9.9816 -10.6015 SMD 3640600 -12.7845 -5.61451 -30.6333 0 0 -137.133 PRESSURE: 3640600 -11540.7 -244.686 -132.094 -244.686 -12370.9 306.218 -124.28 305.233 -13427.6 GPRESSURE: 3640600 564.076 -50.1232 -122.143 -94.2614 53.6964 210.67 -84.9051 164.488 -1391.09 PRESSAVG: 3640600 738.315 -61.4314 139.882 -61.4314 277.512 -6.28363 152.843 -2.1979 -930.339 GPRESSAVG: 3640600 744.324 -53.4153 146.21 -63.1466 272.849 -17.8879 163.13 -1.8288 -936.907 ENERGY: 3640600 6483.4237 12348.9885 5000.3257 247.6938 -113202.4509 968.1586 1.9628 0.0000 35081.7728 -53070.1250 307.3647 -88151.8977 -52883.4894 309.7605 -12446.3786 -257.7715 455251.0126 28.4960 26.7552 SMD 3640700 -12.827 -5.70738 -30.8946 0 0 -46.6964 PRESSURE: 3640700 -11794.7 -20.9104 164.283 -20.9104 -12205 71.5508 169.079 63.732 -12814.9 GPRESSURE: 3640700 594.325 33.1406 125.208 -53.7618 346.232 122.951 108.331 -213.117 -937.743 PRESSAVG: 3640700 787.419 -73.6348 84.2934 -73.6348 137.417 -70.5824 90.4681 -70.8339 -916.724 GPRESSAVG: 3640700 790.018 -83.6856 84.4688 -71.7921 137.999 -53.9757 85.1629 -78.0448 -915.218 ENERGY: 3640700 6513.8259 12279.2815 4998.1690 227.6462 -113687.6916 1255.3385 0.9390 0.0000 35217.3598 -53195.1317 308.5526 -88412.4915 -53009.2193 309.1473 -12271.5082 0.9379 454222.2420 2.7037 4.2664 SMD 3640800 -12.9936 -5.40914 -30.9848 0 0 -15.7185 PRESSURE: 3640800 -11668.3 50.0373 198.465 50.0373 -12098.9 10.3944 206.625 1.20014 -13274.8 GPRESSURE: 3640800 446.776 -12.8014 390.211 86.9033 384.96 -51.3177 320.344 -97.8079 -1173.35 PRESSAVG: 3640800 618.058 -77.6836 85.8303 -77.6836 306.861 36.9551 91.9099 28.6131 -986.407 GPRESSAVG: 3640800 619.495 -71.815 89.3668 -86.0626 301.392 37.4905 84.0191 34.8456 -976.816 ENERGY: 3640800 6510.3392 12257.2113 4997.9173 235.1032 -113720.8073 1330.1222 2.0322 0.0000 35118.0848 -53269.9972 307.6828 -88388.0820 -53085.1028 309.3108 -12347.3361 -113.8698 454207.2790 -20.4961 -18.6432 SMD 3640900 -12.8841 -5.29282 -30.8054 0 0 -78.3705 PRESSURE: 3640900 -11034.2 -100.8 -365.705 -100.8 -12121.4 -332.384 -361.027 -332.278 -12653.2 GPRESSURE: 3640900 974.001 -62.1651 48.2859 -140.302 368.83 -260.665 78.3926 -326.121 -637.855 PRESSAVG: 3640900 736.079 -13.6363 101.448 -13.6363 142.284 -88.7767 109.172 -95.6718 -873.561 GPRESSAVG: 3640900 739.558 -9.82622 110.702 -1.59475 144.554 -96.6598 98.368 -90.4909 -879.287 ENERGY: 3640900 6401.3634 12131.5943 5046.6807 244.9485 -113330.2260 1120.1783 1.3851 0.0000 35151.4597 -53232.6161 307.9752 -88384.0757 -53039.0932 308.3532 -11936.2706 234.9919 455298.2808 1.6004 1.6083 SMD 3641000 -12.9891 -5.60518 -30.6556 0 0 -130.751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3641000 -11160.6 -95.3939 -23.6095 -95.3939 -12008.4 161.27 -16.6197 147.962 -12806.7 GPRESSURE: 3641000 794.743 -80.2044 210.354 -302.596 508.08 119.771 225.084 25.2287 -853.453 PRESSAVG: 3641000 778.178 -87.0423 163.833 -87.0423 165.092 -135.739 170.117 -141.565 -910.134 GPRESSAVG: 3641000 775.182 -98.6972 167.232 -87.3591 175.777 -136.56 178.656 -148.694 -914.117 TIMING: 3641000 CPU: 54671.1, 0.0229244/step Wall: 54671.1, 0.0229244/step, 23.039 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3641000 6388.6999 12331.5427 5011.6963 239.3325 -113237.4617 1062.5986 2.0151 0.0000 34985.8374 -53215.7392 306.5241 -88201.5766 -53039.7770 307.5504 -11991.8910 149.7900 456236.3307 11.0453 12.2809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3641000 WRITING COORDINATES TO DCD FILE AT STEP 3641000 WRITING COORDINATES TO RESTART FILE AT STEP 3641000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3641000 FINISHED WRITING RESTART VELOCITIES SMD 3641100 -12.7951 -5.63181 -30.9112 0 0 -42.3294 PRESSURE: 3641100 -11172.6 105.064 172.774 105.064 -12285.4 390.779 179.977 380.074 -13134.9 GPRESSURE: 3641100 747.68 197.853 251.038 78.1098 256.053 18.1314 208.082 213.269 -952.581 PRESSAVG: 3641100 751.843 -7.0852 100.982 -7.0852 269.081 67.1193 108.124 56.2357 -1033.48 GPRESSAVG: 3641100 759.174 14.8609 80.4232 -20.4842 267.425 65.4362 102.983 49.9364 -1037.19 ENERGY: 3641100 6463.8577 12283.9526 4985.2019 233.5773 -113573.2750 1301.7801 2.2559 0.0000 35111.1447 -53191.5047 307.6220 -88302.6494 -53001.6681 308.5739 -12197.6586 17.0507 454678.4658 -4.1846 -3.5309 SMD 3641200 -12.8387 -5.78365 -30.8168 0 0 -75.4491 PRESSURE: 3641200 -11137.9 -40.8918 -13.0397 -40.8918 -11995.9 -117.876 -7.70481 -123.712 -13345.7 GPRESSURE: 3641200 1090.07 56.5955 35.4901 58.0549 506.271 -205.805 -21.6562 -40.4115 -739.663 PRESSAVG: 3641200 725.57 42.5605 166.43 42.5605 274.082 80.7205 170.456 71.9207 -994.201 GPRESSAVG: 3641200 726.139 36.3459 161.702 62.0227 263.182 78.9116 184.78 81.708 -981.59 ENERGY: 3641200 6422.9806 12313.7181 4989.7101 256.1040 -113391.9665 1153.3711 2.2201 0.0000 35045.1769 -53208.6855 307.0440 -88253.8624 -53023.8225 309.2429 -12159.8039 285.5595 454427.0053 1.8168 2.5770 SMD 3641300 -13.2512 -5.49124 -30.1809 0 0 -296.705 PRESSURE: 3641300 -12110.4 -179.252 170.745 -179.252 -12681 47.232 181.093 38.8119 -13079.1 GPRESSURE: 3641300 417.105 -152.489 171.417 12.962 42.515 -51.1274 85.4022 -95.0902 -986.94 PRESSAVG: 3641300 761.265 -60.9917 149.183 -60.9917 366.72 31.5035 157.982 21.8155 -1099.27 GPRESSAVG: 3641300 749.395 -57.6623 159.103 -67.6181 368.25 35.0866 149.622 23.6805 -1095.56 ENERGY: 3641300 6485.1578 12374.1339 4987.7457 258.0651 -113207.5011 979.6626 1.8018 0.0000 34867.6138 -53253.3204 305.4883 -88120.9343 -53068.9481 308.2478 -12623.4922 -175.7733 454586.4090 9.5717 7.3600 SMD 3641400 -12.9431 -5.49707 -30.49 0 0 -189.693 PRESSURE: 3641400 -11414.5 -43.9772 91.5393 -43.9772 -11524.7 642.185 98.267 635.911 -13047 GPRESSURE: 3641400 933.199 63.2139 -36.939 69.6301 714.414 441.663 41.6869 320.243 -975.043 PRESSAVG: 3641400 809.422 -15.2748 39.3295 -15.2748 323.838 68.1073 48.3413 60.4869 -1046.46 GPRESSAVG: 3641400 809.109 -27.2793 27.7558 -11.7405 322.996 65.8624 51.6461 58.262 -1058.04 ENERGY: 3641400 6408.3090 12212.3947 4919.4753 234.4666 -113577.5475 1247.4326 2.0699 0.0000 35213.4385 -53339.9609 308.5182 -88553.3994 -53154.3510 308.4743 -11995.4129 224.1901 454588.6064 28.9325 24.6885 SMD 3641500 -12.9692 -6.0503 -30.9665 0 0 -24.4937 PRESSURE: 3641500 -11669.4 -219.798 -69.6073 -219.798 -12357.7 -78.85 -58.1102 -80.947 -13314.5 GPRESSURE: 3641500 786.204 -300.362 17.3981 -209.334 -121.194 -72.9044 33.8851 27.9711 -1080.78 PRESSAVG: 3641500 687.857 -5.06909 39.9681 -5.06909 172.958 146.699 48.0418 139.87 -1010.89 GPRESSAVG: 3641500 694.16 -2.27859 48.4412 -21.789 181.475 158.255 46.2271 129.352 -1011.64 ENERGY: 3641500 6483.2582 12212.0401 5006.6013 250.5600 -113774.9042 1151.7386 2.1357 0.0000 35382.4512 -53286.1191 309.9990 -88668.5703 -53100.7313 309.0766 -12447.1953 -138.5890 454297.3914 -50.0236 -45.3347 SMD 3641600 -12.8075 -6.01454 -31.0208 0 0 -5.97708 PRESSURE: 3641600 -11820.2 387.288 -149.335 387.288 -12028.7 4.37916 -144.041 -3.57832 -13214.3 GPRESSURE: 3641600 774.997 166.987 -113.329 92.7208 197.473 227.664 -277.084 -15.1227 -1133.26 PRESSAVG: 3641600 854.422 -25.9843 -4.62618 -25.9843 286.936 50.3985 4.61144 44.766 -1097.34 GPRESSAVG: 3641600 853.31 -24.746 1.69512 -30.1355 280.869 37.7288 5.81935 52.1513 -1092.37 ENERGY: 3641600 6368.6431 12213.1837 4986.9155 245.0964 -113667.6459 1325.3333 1.5571 0.0000 35255.2630 -53271.6538 308.8847 -88526.9168 -53083.9326 309.7472 -12354.3933 -53.5962 454996.4851 14.6732 13.9361 SMD 3641700 -12.5898 -6.14008 -30.7948 0 0 -84.8194 PRESSURE: 3641700 -11288.3 20.1888 268.253 20.1888 -11767.5 160.069 273.693 138.658 -13433.6 GPRESSURE: 3641700 1035.67 94.9079 167.722 -177.376 620.112 56.5374 142.559 -8.05478 -1123.63 PRESSAVG: 3641700 699.385 54.9345 91.5547 54.9345 417.125 38.4769 97.4455 23.5979 -1082.3 GPRESSAVG: 3641700 701.151 43.7455 90.5302 68.1405 415.663 46.1407 99.6524 15.4175 -1090.78 ENERGY: 3641700 6422.0367 12249.2967 4970.7861 239.6135 -114038.9234 1513.2744 2.4492 0.0000 35376.5764 -53264.8904 309.9476 -88641.4667 -53073.4774 310.0196 -12163.1476 177.3851 454338.2720 11.4038 8.6780 SMD 3641800 -12.9286 -6.17029 -30.8472 0 0 -66.9621 PRESSURE: 3641800 -11634.1 331.635 360.631 331.635 -11759.6 -38.0087 370.345 -56.8447 -12673.5 GPRESSURE: 3641800 912.774 53.714 314.467 128.745 734.091 123.021 227.577 66.6832 -463.404 PRESSAVG: 3641800 717.077 22.1446 17.3595 22.1446 323.278 33.6034 24.1187 12.2084 -1057.88 GPRESSAVG: 3641800 717.476 22.4594 22.6297 17.5959 323.324 32.4757 20.4071 22.7523 -1057.5 ENERGY: 3641800 6376.8476 12276.1439 5053.6621 247.0904 -113728.9806 1335.5753 2.2718 0.0000 35186.3805 -53251.0090 308.2812 -88437.3895 -53066.4575 309.3878 -12022.4011 394.4874 454538.7545 -5.8422 -5.5661 SMD 3641900 -12.6234 -5.85616 -30.966 0 0 -26.0673 PRESSURE: 3641900 -11703.2 215.781 -37.1972 215.781 -12621.1 169.522 -32.8138 159.42 -13342.6 GPRESSURE: 3641900 524.391 -28.3416 199.424 139.418 -0.199755 282.111 -91.2731 -61.8004 -1023.38 PRESSAVG: 3641900 669.991 -50.713 100.328 -50.713 148.018 36.3025 109.404 19.1707 -859.854 GPRESSAVG: 3641900 672.373 -43.504 94.7755 -42.2177 149.311 42.0308 107.232 14.5138 -850.329 ENERGY: 3641900 6462.5870 12261.2393 4967.8913 268.5244 -113612.9994 1133.5899 2.9673 0.0000 35328.6299 -53187.5705 309.5275 -88516.2004 -53003.1819 308.8577 -12555.6362 -166.3947 454905.2482 -13.9482 -9.5486 SMD 3642000 -12.9719 -6.10277 -30.7217 0 0 -111.259 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3642000 -11958.3 21.5821 -198.167 21.5821 -12473.2 -231.316 -194.722 -235.269 -12951.4 GPRESSURE: 3642000 539.176 -162.325 -89.0847 -173.729 -30.6863 -134.658 -125.283 -88.7445 -946.626 PRESSAVG: 3642000 747.879 -13.1034 4.83517 -13.1034 94.9188 -11.5599 5.49998 -18.4341 -875.931 GPRESSAVG: 3642000 747.425 -6.40374 11.2736 -25.0917 92.6423 -11.2038 2.19323 -12.8262 -880.046 TIMING: 3642000 CPU: 54694, 0.0228735/step Wall: 54694, 0.0228735/step, 22.9815 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3642000 6436.0907 12335.4771 4965.0593 238.3808 -113461.1465 1222.1439 2.3150 0.0000 35048.5929 -53213.0867 307.0740 -88261.6796 -53030.5891 309.2224 -12460.9582 -146.0456 454979.8529 -11.0446 -13.3265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3642000 WRITING COORDINATES TO DCD FILE AT STEP 3642000 WRITING COORDINATES TO RESTART FILE AT STEP 3642000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3642000 FINISHED WRITING RESTART VELOCITIES SMD 3642100 -13.2919 -5.98489 -30.7762 0 0 -92.6918 PRESSURE: 3642100 -11633 165.957 -137.468 165.957 -11910.4 -225.738 -133.502 -222.629 -12892.9 GPRESSURE: 3642100 602.118 24.9767 6.34676 89.1983 175.335 10.2694 -12.0212 -51.7544 -862.619 PRESSAVG: 3642100 763.058 -10.3673 -28.5959 -10.3673 141.599 38.1006 -23.2366 38.3567 -870.593 GPRESSAVG: 3642100 760.589 -15.5527 -36.927 1.44201 139.209 28.7619 -16.1377 37.9323 -872.605 ENERGY: 3642100 6489.8457 12211.0890 5007.8937 245.5622 -113661.9037 1359.7723 2.2122 0.0000 35074.7969 -53270.7317 307.3036 -88345.5285 -53087.7319 308.7865 -12145.4611 -28.3887 455952.3703 11.3546 9.0643 SMD 3642200 -12.9856 -5.43169 -30.666 0 0 -131.322 PRESSURE: 3642200 -11021.5 -78.0415 -104.608 -78.0415 -12187.9 126.353 -99.4328 126.769 -13099.3 GPRESSURE: 3642200 1007.91 -177.82 110.153 -197.27 46.6043 223.054 272.949 98.5599 -1114.51 PRESSAVG: 3642200 776.972 24.9201 9.87433 24.9201 113.221 84.5173 14.6469 84.4026 -933.747 GPRESSAVG: 3642200 771.355 31.4599 13.0912 10.447 116.701 85.7994 14.5888 73.8558 -931.06 ENERGY: 3642200 6494.4026 12177.7040 5019.1433 240.6732 -113295.2870 973.0336 0.9829 0.0000 35137.3501 -53251.9972 307.8516 -88389.3473 -53074.5161 308.5617 -12102.9092 -20.0002 455680.9691 -14.5182 -14.3346 SMD 3642300 -12.7885 -5.75742 -30.6544 0 0 -135.69 PRESSURE: 3642300 -10873.1 59.9669 -97.3704 59.9669 -12063.1 254.163 -90.5287 251.982 -12567.8 GPRESSURE: 3642300 1196.43 -51.9297 114.122 -61.9589 418.193 178.819 350.423 191.798 -450.164 PRESSAVG: 3642300 726.357 -53.3928 0.724275 -53.3928 53.731 104.806 8.5747 103.958 -779.181 GPRESSAVG: 3642300 725.064 -59.3303 4.36628 -42.0344 58.5007 107.438 14.37 103.224 -788.803 ENERGY: 3642300 6375.9740 12157.2974 4993.1618 247.4496 -113235.3099 1059.7877 2.0177 0.0000 35163.2826 -53236.3392 308.0788 -88399.6218 -53051.3886 309.0414 -11834.6827 388.1530 455633.8948 0.3024 -1.7462 SMD 3642400 -12.633 -6.19837 -30.8789 0 0 -58.0659 PRESSURE: 3642400 -11394.5 -4.11663 74.9775 -4.11663 -12542 195.032 78.0453 191.687 -13707.2 GPRESSURE: 3642400 359.438 12.4276 4.58566 111.975 -258.772 239.612 219.223 292.193 -1532.03 PRESSAVG: 3642400 737.883 -86.4678 70.4493 -86.4678 192.548 -44.8893 76.3655 -46.0353 -973.149 GPRESSAVG: 3642400 739.63 -85.1418 63.0116 -83.4572 192.198 -61.5567 65.5312 -27.6464 -965.481 ENERGY: 3642400 6400.2919 12174.7090 5053.1976 248.5013 -113432.1662 1021.2366 1.6516 0.0000 35313.5741 -53219.0040 309.3956 -88532.5781 -53033.0511 309.1370 -12547.8869 -477.1226 455848.1456 -14.2394 -11.2177 SMD 3642500 -12.5758 -5.98121 -30.9042 0 0 -49.6052 PRESSURE: 3642500 -11373.8 -225.375 -195.292 -225.375 -12142.1 258.819 -194.836 261.586 -12931.7 GPRESSURE: 3642500 631.036 3.18591 -158.562 -162.625 294.184 248.331 -96.2697 122.611 -963.223 PRESSAVG: 3642500 715.211 -33.2924 -18.8678 -33.2924 269.783 14.2962 -21.4012 14.5256 -950.04 GPRESSAVG: 3642500 722.123 -45.1848 -25.6491 -41.3102 270.731 36.3328 -15.7889 -13.0623 -950.524 ENERGY: 3642500 6402.8180 12261.6740 4992.1032 244.8248 -113785.4845 1429.6534 1.4956 0.0000 35188.7163 -53264.1991 308.3016 -88452.9154 -53077.7595 308.7727 -12149.1972 -12.6678 454656.2065 11.6515 14.1099 SMD 3642600 -12.3751 -5.62206 -30.8612 0 0 -64.8958 PRESSURE: 3642600 -11154 -201.692 -95.0456 -201.692 -12069.3 -116.761 -99.6531 -110.085 -13050.1 GPRESSURE: 3642600 1166.88 41.879 -143.117 -86.1112 610.053 -215.493 -60.3601 -195.168 -745.809 PRESSAVG: 3642600 805.654 -104.494 47.6159 -104.494 268.189 27.5845 46.9035 28.6347 -1009.01 GPRESSAVG: 3642600 809.698 -94.8544 46.3404 -98.4659 263.03 9.56182 41.5936 42.8925 -1002.47 ENERGY: 3642600 6411.5652 12300.7726 4996.7601 250.5996 -113736.1034 1329.2863 2.2254 0.0000 35195.4834 -53249.4108 308.3609 -88444.8942 -53064.0865 309.2884 -12091.1142 343.7089 454686.2869 21.6106 23.4179 SMD 3642700 -12.5955 -5.7337 -30.8717 0 0 -61.5865 PRESSURE: 3642700 -11849.7 -181.311 -82.266 -181.311 -12035.8 285.143 -78.0138 288.75 -13646.6 GPRESSURE: 3642700 234.582 -306.241 -83.3449 -135.987 257.614 140.968 -38.0723 193.476 -1565.36 PRESSAVG: 3642700 752.035 11.4348 -41.5188 11.4348 250.385 82.1369 -41.296 86.8675 -1067.05 GPRESSAVG: 3642700 737.792 12.6216 -36.4222 9.9048 253.908 90.2958 -38.2017 85.0913 -1070.93 ENERGY: 3642700 6300.1818 12243.6611 5005.1498 252.5087 -113356.4841 1166.9318 1.5238 0.0000 35196.3913 -53190.1356 308.3689 -88386.5269 -52998.4855 309.2651 -12510.7307 -357.7209 454907.3992 -21.5419 -26.4088 SMD 3642800 -12.6551 -5.03456 -30.6254 0 0 -147.503 PRESSURE: 3642800 -11018.6 -7.66064 -98.7068 -7.66064 -11683.8 -88.5761 -91.0957 -102.791 -13120.8 GPRESSURE: 3642800 970.243 -172.946 -188.175 -69.3238 665.309 -289.434 30.7816 -315.762 -1112.21 PRESSAVG: 3642800 802.42 -23.9535 -29.7525 -23.9535 422.237 -29.4082 -21.9301 -34.8209 -1166.46 GPRESSAVG: 3642800 810.94 -27.0526 -33.0667 -37.269 414.744 -31.0883 -23.1019 -30.0062 -1165.37 ENERGY: 3642800 6326.2587 12287.5114 4996.9975 240.1891 -113550.0041 1299.9226 1.3137 0.0000 35131.3192 -53266.4918 307.7988 -88397.8110 -53083.6228 309.1531 -11941.0751 174.4463 454792.8495 19.3978 20.1062 SMD 3642900 -12.702 -5.54019 -30.7092 0 0 -118.727 PRESSURE: 3642900 -10828 -244.716 145.393 -244.716 -12538.2 146.238 159.559 141.895 -13123.8 GPRESSURE: 3642900 1317.17 -213.866 71.8241 -186.613 261.828 -112.684 110.185 41.956 -951.078 PRESSAVG: 3642900 777.553 -42.0946 12.9634 -42.0946 293.144 53.5901 23.7184 43.3302 -1118.09 GPRESSAVG: 3642900 783.683 -49.6852 21.0913 -37.6404 295.941 53.4855 32.4907 44.3068 -1122.23 ENERGY: 3642900 6442.0911 12230.8301 5036.9497 256.4029 -113623.2016 1275.1004 1.8518 0.0000 35144.6841 -53235.2915 307.9159 -88379.9756 -53059.7360 308.7050 -12163.3189 209.3056 453939.2183 -15.7974 -14.2012 SMD 3643000 -12.6417 -5.54183 -30.8434 0 0 -72.4652 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3643000 -11146 -187.184 66.0209 -187.184 -11742.3 224.505 81.3837 222.721 -13229.7 GPRESSURE: 3643000 705.135 -117.485 166.76 -185.998 675.088 58.3893 150.049 108.139 -1072.52 PRESSAVG: 3643000 787.556 -152.608 97.1762 -152.608 316.85 -5.44039 112.467 -8.29075 -1153.9 GPRESSAVG: 3643000 785.765 -143.146 98.0105 -143.279 316.272 2.56265 102.242 -17.7942 -1154.54 TIMING: 3643000 CPU: 54716.8, 0.0228252/step Wall: 54716.8, 0.0228252/step, 22.9266 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3643000 6408.4260 12167.8509 5083.7930 250.6886 -113774.7596 1457.5321 2.0891 0.0000 35078.0258 -53326.3542 307.3318 -88404.3800 -53141.3098 308.4370 -12039.3403 102.5689 453423.2980 -16.4984 -17.5006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3643000 WRITING COORDINATES TO DCD FILE AT STEP 3643000 WRITING COORDINATES TO RESTART FILE AT STEP 3643000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3643000 FINISHED WRITING RESTART VELOCITIES SMD 3643100 -12.7626 -5.49916 -31.0623 0 -0 3.22296 PRESSURE: 3643100 -11536.3 65.4302 328.931 65.4302 -12145.6 314.834 350.779 301.509 -13583.3 GPRESSURE: 3643100 766.637 -5.53918 530.935 -279.07 197.632 164.49 443.596 90.3006 -1436.83 PRESSAVG: 3643100 737.206 11.5343 82.847 11.5343 320.168 47.2144 103.897 42.6785 -1034.62 GPRESSAVG: 3643100 738.392 -1.66107 79.1753 9.36963 320.893 46.5924 110.335 43.4503 -1028.1 ENERGY: 3643100 6431.1595 12150.6664 5030.8356 233.7951 -113445.1870 1065.8163 2.7478 0.0000 35224.3879 -53305.7785 308.6142 -88530.1664 -53120.8999 308.3957 -12421.7345 -157.5203 453746.5654 7.5843 10.3936 SMD 3643200 -12.4126 -5.51288 -30.6032 0 0 -156.599 PRESSURE: 3643200 -11910.3 -7.24292 171.316 -7.24292 -11815.3 -48.4803 197.209 -67.3797 -13771.9 GPRESSURE: 3643200 747.056 -78.8958 198.279 -118.231 275.964 119.854 227.669 -99.0621 -1168.18 PRESSAVG: 3643200 730.889 -74.8679 124.939 -74.8679 291.905 -25.243 148.954 -41.8521 -1079.52 GPRESSAVG: 3643200 728.424 -58.6784 123.701 -76.5206 289.855 -33.121 153.963 -31.4508 -1075.44 ENERGY: 3643200 6429.6020 12159.3234 5002.4022 244.8821 -113407.2364 1215.8060 3.5632 0.0000 35021.3703 -53330.2872 306.8355 -88351.6575 -53149.1312 308.6296 -12499.1597 -48.3878 453837.6178 -18.9086 -19.0539 LDB: ============= START OF LOAD BALANCING ============== 54729 LDB: ============== END OF LOAD BALANCING =============== 54729 SMD 3643300 -12.8272 -5.73868 -30.9208 0 0 -46.6108 PRESSURE: 3643300 -11891.5 -275.783 -109.762 -275.783 -12160.5 259.062 -86.4406 247.903 -13232.3 GPRESSURE: 3643300 923.853 -171.5 -107.91 -304.869 218.072 153.325 -134.843 142.35 -892.983 PRESSAVG: 3643300 787.989 -119.947 51.1749 -119.947 234.015 26.9126 75.6872 12.0885 -1078.78 GPRESSAVG: 3643300 784 -127.124 53.6292 -118.883 235.029 34.2869 58.8763 -4.08027 -1079.82 ENERGY: 3643300 6410.6694 12132.4275 4964.8743 262.3304 -113583.5544 1319.4888 2.8458 0.0000 35169.2014 -53321.7169 308.1307 -88490.9183 -53129.4125 307.7370 -12428.0776 82.9809 454452.0076 -18.9262 -20.2629 LDB: ============= START OF LOAD BALANCING ============== 54731.3 LDB: TIME 54731.3 LOAD: AVG 1.51105 MAX 1.54697 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22792 LDB: TIME 54731.3 LOAD: AVG 1.51105 MAX 1.54697 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22792 LDB: ============== END OF LOAD BALANCING =============== 54731.3 SMD 3643400 -12.3821 -5.91137 -30.8473 0 0 -72.5081 PRESSURE: 3643400 -12046.2 -216.904 -148.274 -216.904 -12493.8 -323.86 -139.404 -331.933 -13843.4 GPRESSURE: 3643400 165.8 -166.603 90.6447 -85.1289 -73.437 -163.138 -76.047 -168.701 -1592.53 PRESSAVG: 3643400 869.287 -84.4573 72.1189 -84.4573 244.871 -78.7594 88.5957 -88.284 -1038.96 GPRESSAVG: 3643400 864.563 -81.4412 79.4183 -83.4165 252.547 -87.6078 102.73 -80.8591 -1048.31 ENERGY: 3643400 6422.3340 12264.3993 4959.5433 218.1675 -113672.4534 1228.8862 2.1113 0.0000 35142.8666 -53434.1453 307.8999 -88577.0119 -53246.3477 308.0401 -12794.4464 -500.0562 454771.8304 25.0655 22.9330 SMD 3643500 -12.7677 -6.0031 -30.5087 0 0 -190.46 PRESSURE: 3643500 -11244.2 -489.167 186.647 -489.167 -12219.5 -253.139 200.433 -255.648 -13141.4 GPRESSURE: 3643500 1007.9 -193.065 343.009 -330.9 61.6728 -276.303 119.533 -144.188 -1199.57 PRESSAVG: 3643500 786.615 -159.761 63.058 -159.761 213.782 9.85361 74.4858 6.62751 -1007.2 GPRESSAVG: 3643500 782.351 -153.296 67.0258 -165.117 221.93 13.5736 63.4938 6.38618 -1018.29 ENERGY: 3643500 6347.9028 12024.7646 4995.9414 234.6924 -113246.0555 1056.1850 2.6029 0.0000 35048.2774 -53535.6891 307.0712 -88583.9665 -53350.6336 308.0340 -12201.7171 -43.3313 454994.0231 -2.2681 -4.6686 SMD 3643600 -12.4691 -5.89134 -30.4957 0 0 -195.344 PRESSURE: 3643600 -11401.5 255.883 -99.3042 255.883 -11753.3 43.3138 -87.5896 38.7627 -12707 GPRESSURE: 3643600 920.24 159.143 -5.00825 318.059 519.721 174.762 61.8447 -40.198 -914.609 PRESSAVG: 3643600 711.849 -58.7382 55.5614 -58.7382 402.375 -5.72156 67.3881 -6.2302 -1071.94 GPRESSAVG: 3643600 718.579 -66.0312 50.2798 -55.9667 390.79 -7.54493 73.8686 0.182845 -1062.45 ENERGY: 3643600 6444.3007 12221.8525 5026.5270 241.8402 -113722.2090 1423.4789 2.9543 0.0000 34841.2350 -53520.0204 305.2572 -88361.2554 -53346.1303 307.1052 -11953.9234 175.1175 454346.8613 14.0963 15.6396 SMD 3643700 -12.196 -5.88447 -30.7456 0 0 -108.86 PRESSURE: 3643700 -11273.9 -450.995 14.2495 -450.995 -12263.4 83.7417 27.4649 75.9889 -13289.1 GPRESSURE: 3643700 663.875 -188.651 199.853 -211.256 99.8102 19.7402 202.617 105.02 -1095.18 PRESSAVG: 3643700 710.85 -148.988 -49.7824 -148.988 291.905 86.501 -36.97 82.5797 -1093.75 GPRESSAVG: 3643700 713.061 -147.074 -44.3327 -144.963 281.513 86.944 -35.3833 77.6698 -1084.8 ENERGY: 3643700 6334.3284 12042.0241 4998.7926 245.7989 -113427.5141 1204.6418 2.8704 0.0000 35060.2775 -53538.7805 307.1763 -88599.0580 -53352.2122 308.3089 -12275.4717 -110.4998 455521.1051 -30.3306 -30.0743 SMD 3643800 -12.3256 -6.11239 -30.3578 0 0 -243.939 PRESSURE: 3643800 -10958.3 -726.889 316.376 -726.889 -11393.3 125.106 329.468 106.693 -12806.6 GPRESSURE: 3643800 958.081 -317.884 137.398 -166.594 429.76 233.932 150.194 37.3784 -593.081 PRESSAVG: 3643800 791.721 -148.265 42.7327 -148.265 243.261 32.9053 57.1374 21.87 -1066.95 GPRESSAVG: 3643800 797.697 -143.772 40.6494 -143.455 246.97 35.6581 58.0721 20.4746 -1073.15 ENERGY: 3643800 6261.7424 12091.2173 5009.8370 246.2567 -113574.7265 1302.2059 2.4473 0.0000 35204.7397 -53456.2802 308.4420 -88661.0199 -53274.2271 307.0538 -11719.4274 264.9200 455310.9363 -10.6550 -9.4930 SMD 3643900 -12.2764 -5.93665 -30.6525 0 0 -141.902 PRESSURE: 3643900 -11247.1 -564.208 82.6346 -564.208 -12143.3 390.812 85.0596 378.823 -13120 GPRESSURE: 3643900 770.863 -373.421 -70.2123 -232.1 173.193 135.561 -99.3117 102.935 -1039.57 PRESSAVG: 3643900 844.181 -267.836 91.2596 -267.836 115.454 102.856 98.2336 87.0679 -1003.72 GPRESSAVG: 3643900 843.806 -274.61 85.1475 -273.346 122.69 100.052 92.2982 83.6916 -999.141 ENERGY: 3643900 6265.2406 12150.0805 4998.7558 252.4369 -113495.0031 1243.3050 1.3630 0.0000 35142.2599 -53441.5615 307.8946 -88583.8214 -53252.2785 308.2470 -12170.1386 -31.8369 455509.4489 -14.6941 -10.8816 SMD 3644000 -11.6832 -6.18286 -30.9501 0 0 -38.8586 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3644000 -11392.6 -279.862 73.6263 -279.862 -11936.6 367.572 73.9044 359.328 -13361.3 GPRESSURE: 3644000 1024.37 -330.51 139.878 -182.937 437.684 170.404 302.379 47.4652 -996.147 PRESSAVG: 3644000 857.561 -197.4 -17.5139 -197.4 166.19 78.6098 -16.1822 74.0386 -1085.92 GPRESSAVG: 3644000 856.661 -189.14 -13.3275 -197.612 171.125 85.4077 -10.9112 75.0704 -1087.69 TIMING: 3644000 CPU: 54739.7, 0.0228696/step Wall: 54739.7, 0.0228696/step, 22.9649 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3644000 6315.0024 12163.1113 5052.9518 222.2076 -113664.0565 1329.7880 1.3452 0.0000 35207.0431 -53372.6071 308.4622 -88579.6501 -53186.3166 308.4026 -12230.1928 155.3035 455364.4174 -20.7242 -19.9684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3644000 WRITING COORDINATES TO DCD FILE AT STEP 3644000 WRITING COORDINATES TO RESTART FILE AT STEP 3644000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3644000 FINISHED WRITING RESTART VELOCITIES SMD 3644100 -11.9823 -6.22774 -30.9585 0 0 -36.3087 PRESSURE: 3644100 -11741.8 -115.069 495.704 -115.069 -12200.8 -44.129 506.208 -52.521 -13188.6 GPRESSURE: 3644100 799.382 -201.747 529.929 -148.393 454.437 11.6058 527.206 -42.0436 -904.312 PRESSAVG: 3644100 768.928 -83.5597 136.835 -83.5597 239.86 55.2516 143.043 46.1077 -996.49 GPRESSAVG: 3644100 765.407 -93.7229 136.391 -89.154 240.232 46.119 139.391 51.3728 -998.448 ENERGY: 3644100 6283.6833 12105.9206 4970.7376 240.1613 -113351.7106 1179.9047 1.2434 0.0000 35101.7792 -53468.2803 307.5400 -88570.0596 -53278.9867 307.9895 -12377.0764 116.5027 455759.9277 4.0994 2.3968 SMD 3644200 -12.3763 -5.49493 -30.1925 0 0 -302.755 PRESSURE: 3644200 -11359.1 -67.7164 435.663 -67.7164 -12108.3 83.2185 436.132 67.0261 -12740.1 GPRESSURE: 3644200 852.342 -182.754 450.382 -217.374 490.23 113.024 397.18 -20.0799 -1041.16 PRESSAVG: 3644200 742.954 -98.8237 196.752 -98.8237 241.725 14.47 204.413 -0.617516 -962.456 GPRESSAVG: 3644200 737.422 -93.0948 188.654 -90.369 235.286 25.0382 194.01 2.83547 -968.44 ENERGY: 3644200 6289.7468 12029.0431 4985.9381 249.6273 -113524.3966 1215.4650 1.4138 0.0000 35238.1473 -53515.0152 308.7347 -88753.1625 -53331.9793 307.8228 -12069.1344 100.4699 454816.5887 7.4076 1.4225 SMD 3644300 -12.5413 -6.06131 -30.2984 0 0 -266.323 PRESSURE: 3644300 -11559.5 97.0666 69.1609 97.0666 -12094.9 211.475 70.8968 191.625 -13061.3 GPRESSURE: 3644300 706.915 -65.433 73.3386 -5.27474 318.196 212.083 50.6514 85.9432 -1250.44 PRESSAVG: 3644300 710.026 -91.1842 44.6392 -91.1842 285.487 54.4977 44.7138 36.6244 -981.418 GPRESSAVG: 3644300 704.493 -92.8354 44.9043 -87.1849 281.323 50.1349 53.37 38.4833 -977.679 ENERGY: 3644300 6422.8914 12104.5762 5015.8176 236.4969 -113678.0873 1271.3677 2.2856 0.0000 35059.3046 -53565.3473 307.1678 -88624.6519 -53385.5609 307.7495 -12238.5410 -75.1104 455283.3175 4.6982 2.7124 SMD 3644400 -12.141 -6.15046 -31.0372 0 0 -10.0195 PRESSURE: 3644400 -11469.8 -238.396 -47.0884 -238.396 -11262 -241.586 -40.0489 -264.815 -12688.5 GPRESSURE: 3644400 860.044 -155.757 49.6818 -125.929 768.659 -283.902 -57.2049 -69.5513 -616.138 PRESSAVG: 3644400 748.168 -119.522 122.678 -119.522 188.162 83.8081 129.101 61.0925 -904.172 GPRESSAVG: 3644400 751.721 -121.677 134.636 -113.451 188.921 70.6627 129.696 56.4832 -896.919 ENERGY: 3644400 6368.8798 12059.0103 4992.5515 233.2885 -113827.3644 1483.6158 2.8260 0.0000 35105.5261 -53581.6664 307.5728 -88687.1925 -53405.2754 307.5090 -11806.7561 337.5219 453691.0289 10.7193 14.5744 SMD 3644500 -11.9835 -5.9604 -30.7457 0 0 -111.605 PRESSURE: 3644500 -11511.5 -286.097 333.53 -286.097 -12150.8 -6.7029 340.151 -26.8065 -13021.4 GPRESSURE: 3644500 564.321 -207.558 251.015 -214.149 -194.049 -36.4049 219.628 79.3602 -839.664 PRESSAVG: 3644500 676.883 -17.208 133.768 -17.208 213.494 9.23064 140.56 -9.20743 -980.247 GPRESSAVG: 3644500 685.071 -18.5617 124.313 -30.6919 211.463 14.5944 146.252 -9.11805 -982.96 ENERGY: 3644500 6294.7442 12272.6955 5009.4238 248.7749 -113542.6162 1114.4321 2.2658 0.0000 34955.4788 -53644.8012 306.2582 -88600.2800 -53465.2671 307.8131 -12227.9158 -156.4641 455768.6170 -29.9568 -28.8089 SMD 3644600 -12.19 -5.8228 -30.5273 0 0 -187.838 PRESSURE: 3644600 -11890.2 -30.8153 344.006 -30.8153 -12337.1 -116.106 348.017 -138.406 -13618 GPRESSURE: 3644600 587.598 78.2204 149.717 -31.0693 110.687 -239.567 176.232 -292.868 -1224.7 PRESSAVG: 3644600 737.375 -114.137 167.69 -114.137 187.065 -41.2513 175.929 -62.8525 -931.711 GPRESSAVG: 3644600 729.667 -105.399 164.609 -121.623 189.469 -21.2895 174.574 -70.1591 -923.21 ENERGY: 3644600 6364.5749 12102.9533 4993.5386 233.8856 -113618.6509 1147.1404 2.2653 0.0000 35185.0424 -53589.2504 308.2695 -88774.2929 -53397.5905 308.1928 -12615.0937 -175.4733 455846.6168 -2.4236 -1.3578 SMD 3644700 -12.1132 -5.93081 -30.737 0 0 -115.352 PRESSURE: 3644700 -11194.5 -56.3859 427.7 -56.3859 -12395.9 -5.64342 440.369 -18.2504 -13076.8 GPRESSURE: 3644700 790.659 -114.648 283.406 71.0891 333.534 -8.02806 116.58 85.0481 -1047.27 PRESSAVG: 3644700 744.467 27.3556 193.092 27.3556 213.025 -59.3941 199.301 -73.6879 -974.893 GPRESSAVG: 3644700 746.775 9.29118 195.035 43.9177 214.456 -76.1113 200.797 -60.8121 -977.903 ENERGY: 3644700 6312.1658 12239.2792 5021.3032 253.3194 -113493.5411 1155.5289 2.8760 0.0000 34965.7344 -53543.3343 306.3480 -88509.0687 -53365.0618 307.5682 -12222.4205 25.6401 455367.8448 -5.8005 -5.5576 SMD 3644800 -12.6785 -5.76459 -30.4695 0 0 -208.604 PRESSURE: 3644800 -11575 -26.1589 207.922 -26.1589 -12748.5 177.994 224.373 161.394 -12866 GPRESSURE: 3644800 499.542 -109.815 99.3974 -124.98 -22.8761 97.8606 87.0153 156.16 -1073.13 PRESSAVG: 3644800 750.998 23.4355 189.964 23.4355 178.213 6.71995 205.469 -8.65216 -1004.31 GPRESSAVG: 3644800 752.049 30.348 194.833 16.3053 179.763 8.40125 200.369 -2.90835 -1012.97 ENERGY: 3644800 6249.5810 12300.3601 4982.6513 244.5058 -113338.7485 1027.5284 2.3114 0.0000 35036.5027 -53495.3078 306.9680 -88531.8104 -53318.4852 307.3944 -12396.5048 -198.8213 455397.3301 -25.0318 -27.0513 SMD 3644900 -12.8292 -6.07121 -30.3043 0 0 -266.333 PRESSURE: 3644900 -11258.3 191.894 450.029 191.894 -12156.3 -78.3182 471.597 -90.1719 -13211 GPRESSURE: 3644900 1000.89 63.1515 533.398 40.9237 435.342 -58.2699 417.609 -121.816 -962.176 PRESSAVG: 3644900 699.3 -11.6939 153.217 -11.6939 245.895 5.89542 171.135 -10.0383 -856.186 GPRESSAVG: 3644900 691.747 -12.201 157.138 -7.66262 242.744 10.6491 174.653 -27.4244 -855.903 ENERGY: 3644900 6272.8795 12210.1648 4969.6973 255.3751 -113636.7834 1263.2667 2.5918 0.0000 35173.5060 -53489.3021 308.1684 -88662.8081 -53306.5989 307.8452 -12208.5070 158.0187 454209.6322 29.6697 26.1962 SMD 3645000 -12.8402 -5.50453 -30.2985 0 0 -268.72 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3645000 -11301.6 10.0772 -218.369 10.0772 -12408.2 -27.4405 -197.36 -39.0094 -13175.4 GPRESSURE: 3645000 408.071 204.255 -98.171 34.5411 -107.185 38.1168 -122.923 62.2272 -1103.22 PRESSAVG: 3645000 759.75 106.986 103.634 106.986 203.462 -27.8616 124.874 -42.5217 -1021.29 GPRESSAVG: 3645000 761.111 103.482 103.112 98.7628 194.321 -16.2902 125.766 -30.1239 -1015.39 TIMING: 3645000 CPU: 54762.6, 0.0229304/step Wall: 54762.6, 0.0229304/step, 23.0196 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3645000 6372.1751 12251.0195 4992.2730 243.8860 -113322.1891 1015.5173 3.2169 0.0000 35012.6840 -53431.4172 306.7594 -88444.1011 -53249.5405 307.5442 -12295.0349 -267.4443 454887.9694 -19.3602 -19.9851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3645000 WRITING COORDINATES TO DCD FILE AT STEP 3645000 WRITING COORDINATES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART VELOCITIES SMD 3645100 -12.8048 -5.75844 -30.3931 0 0 -236.195 PRESSURE: 3645100 -11151.4 -90.9619 -31.6782 -90.9619 -11231.4 66.3099 -13.641 50.7627 -12748.8 GPRESSURE: 3645100 865.156 82.9016 17.5062 -43.4687 869.196 154.739 258.231 37.3988 -691.245 PRESSAVG: 3645100 761.771 85.5476 144.93 85.5476 337.359 -1.94707 164.965 -16.6328 -1025.94 GPRESSAVG: 3645100 762.017 100.93 135.259 79.1972 342.41 -13.4129 159.599 -10.0364 -1030.37 ENERGY: 3645100 6321.5157 12063.5433 5022.0951 252.8723 -113550.1272 1325.0539 2.5753 0.0000 35200.5773 -53361.8943 308.4056 -88562.4716 -53175.7587 307.2591 -11710.5159 347.7024 454428.2967 24.3957 24.6865 SMD 3645200 -12.9088 -6.131 -30.1519 0 0 -320.328 PRESSURE: 3645200 -11676.1 -171.006 18.9184 -171.006 -12038.8 -260.705 31.6961 -279.042 -13103 GPRESSURE: 3645200 562.681 -55.0998 47.6595 -196.27 286.576 17.5089 119.834 -39.9626 -1014.65 PRESSAVG: 3645200 620.492 48.3263 117.316 48.3263 244.671 -69.4814 130.809 -83.2882 -835.34 GPRESSAVG: 3645200 624.865 47.8199 119.775 52.2422 251.39 -61.1252 138.876 -93.1395 -831.386 ENERGY: 3645200 6345.1725 12134.5957 4937.1155 265.9625 -113593.4506 1358.5544 1.7583 0.0000 35201.4589 -53348.8329 308.4133 -88550.2918 -53162.4427 307.6851 -12272.6434 -55.1303 454463.3201 9.9410 14.9563 SMD 3645300 -12.7703 -6.07137 -30.5148 0 0 -194.596 PRESSURE: 3645300 -11341.2 170.598 -211.178 170.598 -11583.2 -212.473 -197.523 -238.515 -12121.8 GPRESSURE: 3645300 755.392 -31.0519 -90.1937 112.85 591.138 -189.504 -103.192 -237.886 -426.575 PRESSAVG: 3645300 674.815 -26.9516 74.0258 -26.9516 149.136 -72.102 88.2038 -93.6966 -853.924 GPRESSAVG: 3645300 679.868 -39.4146 77.3347 -15.3484 151.313 -93.8554 78.0962 -93.3429 -855.912 ENERGY: 3645300 6303.7678 12206.1232 4981.3986 247.3842 -113247.0228 1109.0105 2.1422 0.0000 35148.6483 -53248.5480 307.9506 -88397.1963 -53059.6253 308.2078 -11682.0741 306.6515 454570.0027 -9.9911 -8.2436 SMD 3645400 -12.6519 -6.24946 -31.3424 0 -0 92.5373 PRESSURE: 3645400 -11946.1 345.217 215.766 345.217 -12745.3 -4.02062 223.773 -26.6417 -13330.1 GPRESSURE: 3645400 372.74 20.5892 101.285 158.649 -279.815 -88.5195 266.557 -170 -1249.57 PRESSAVG: 3645400 697.668 30.0876 32.564 30.0876 165.219 -78.7086 45.016 -105.078 -840.278 GPRESSAVG: 3645400 700.35 44.0162 25.8746 13.2734 165.701 -73.6329 51.424 -105.658 -833.389 ENERGY: 3645400 6371.3564 12041.5623 4967.1397 241.9506 -113500.1554 1112.2296 3.6937 0.0000 35511.6372 -53250.5859 311.1309 -88762.2231 -53063.4200 308.5583 -12673.8604 -385.5498 455033.0465 7.5366 10.8874 SMD 3645500 -12.3305 -6.106 -31.1067 0 -0 10.3121 PRESSURE: 3645500 -11478 361.145 140.456 361.145 -12345.9 24.6 149.37 4.27405 -12563.4 GPRESSURE: 3645500 1028.52 92.9891 162.883 53.8631 456.349 -1.13193 197.255 -162.677 -433.41 PRESSAVG: 3645500 663.18 -41.2128 129.545 -41.2128 115.253 -85.7378 138.755 -103.018 -862.011 GPRESSAVG: 3645500 665.948 -50.0407 138.616 -35.3073 112.689 -76.3917 139.791 -108.604 -858.085 ENERGY: 3645500 6296.3072 12232.9692 4978.1504 253.5220 -113366.6940 1322.8008 3.5545 0.0000 35043.8539 -53235.5360 307.0325 -88279.3899 -53050.2622 309.3004 -12129.0682 350.4851 454767.1917 -27.8593 -26.4830 SMD 3645600 -13.1116 -6.11758 -31.0495 0 0 -9.89126 PRESSURE: 3645600 -11391.5 -117.682 148.85 -117.682 -11898.3 291.796 150.05 272.977 -12126.3 GPRESSURE: 3645600 1052.93 -62.4684 28.752 57.4993 756.716 225.909 -39.226 130.919 -21.5998 PRESSAVG: 3645600 792.205 -78.9602 63.0946 -78.9602 17.5232 -80.5132 72.1081 -97.4464 -796.163 GPRESSAVG: 3645600 790.102 -74.2378 45.9058 -77.0411 7.74297 -82.2249 80.3263 -102.933 -802.248 ENERGY: 3645600 6299.3526 12133.7908 4959.3196 255.8459 -113609.3241 1426.8405 2.0998 0.0000 35309.2550 -53222.8199 309.3577 -88532.0750 -53027.7070 308.4845 -11805.3794 596.0139 454977.3906 4.5218 -1.4677 SMD 3645700 -13.334 -5.78944 -30.7088 0 0 -128.6 PRESSURE: 3645700 -12205.9 -531.563 460.83 -531.563 -12674.7 -203.204 466.968 -222.213 -13789.9 GPRESSURE: 3645700 201.472 -168.507 148.922 -341.192 -156.737 -71.4076 427.786 -158.18 -1452.08 PRESSAVG: 3645700 762.247 -147.458 93.697 -147.458 174.128 29.0366 97.967 10.7303 -854.97 GPRESSAVG: 3645700 748.408 -148.362 101.49 -140.62 181.948 27.127 89.1322 14.9868 -862.444 ENERGY: 3645700 6442.8876 12290.6375 4964.7941 263.9505 -113735.7459 1390.0705 2.3779 0.0000 35083.9804 -53297.0474 307.3840 -88381.0277 -53116.3342 308.6621 -12890.1537 -469.1143 455424.0542 27.1350 22.6375 SMD 3645800 -13.5189 -5.62628 -30.4945 0 0 -203.392 PRESSURE: 3645800 -10962.7 -79.6685 -210.323 -79.6685 -11628.7 -312.511 -199.067 -340.017 -12899.5 GPRESSURE: 3645800 1095.35 -139.983 -227.072 -157.748 458.247 -244.609 -107.168 -85.0484 -540.307 PRESSAVG: 3645800 852.899 -148.936 75.3046 -148.936 225.07 -81.3927 86.0631 -105.813 -968.849 GPRESSAVG: 3645800 847.599 -149.245 80.6545 -149.428 221.702 -71.5383 84.0776 -91.9231 -963.13 ENERGY: 3645800 6327.0822 12238.9577 5029.3297 251.1003 -113363.4323 1218.4930 2.8855 0.0000 34944.0633 -53351.5205 306.1581 -88295.5838 -53162.4333 307.3700 -11830.2943 337.7631 455559.2135 36.3732 35.3905 SMD 3645900 -13.1588 -5.57368 -30.9404 0 0 -48.8422 PRESSURE: 3645900 -10974.5 -421.191 140.231 -421.191 -12050.5 -312.068 153.186 -339.689 -12851.7 GPRESSURE: 3645900 827.187 -303.953 277.064 -320.611 50.4333 -47.6452 128.082 47.7093 -817.968 PRESSAVG: 3645900 749.856 -120.538 34.5743 -120.538 130.528 -94.7381 48.746 -123.559 -900.946 GPRESSAVG: 3645900 758.917 -125.178 38.5201 -126.796 128.255 -102.357 54.4156 -123.909 -897.439 ENERGY: 3645900 6307.5322 12188.4090 4985.8728 253.8677 -113513.1647 1280.8330 3.8405 0.0000 35127.7843 -53365.0253 307.7678 -88492.8096 -53179.2237 308.3489 -11958.8908 19.8841 455022.3105 -6.8543 -3.4224 SMD 3646000 -12.385 -6.06496 -31.1216 0 -0 13.77 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3646000 -11248.2 -154.863 384.545 -154.863 -12090.7 -262.254 394.455 -287.764 -12900 GPRESSURE: 3646000 767.172 56.0387 223.044 -61.1017 190.456 -149.448 342.812 -33.832 -984.301 PRESSAVG: 3646000 698.658 -69.2753 102.024 -69.2753 58.0241 -91.5258 113.815 -117.835 -803.281 GPRESSAVG: 3646000 697.914 -68.4186 98.9785 -66.8033 69.4808 -97.8139 101.416 -125.297 -807.158 TIMING: 3646000 CPU: 54785.5, 0.0229015/step Wall: 54785.5, 0.0229015/step, 22.9842 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3646000 6310.4634 12102.5663 5049.1019 252.7453 -113449.9695 1244.3673 2.8479 0.0000 35063.5405 -53424.3368 307.2049 -88487.8773 -53240.2703 308.4473 -12079.6456 -8.8912 455458.0090 -15.5328 -13.2543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3646000 WRITING COORDINATES TO DCD FILE AT STEP 3646000 WRITING COORDINATES TO RESTART FILE AT STEP 3646000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3646000 FINISHED WRITING RESTART VELOCITIES SMD 3646100 -12.0954 -6.11688 -31.4823 0 -0 138.702 PRESSURE: 3646100 -11591.4 -101.641 336.043 -101.641 -11962.9 17.5704 335.513 0.370062 -13003.4 GPRESSURE: 3646100 484.078 -10.5654 175.091 23.6944 218.388 -183.086 188.398 125.432 -778.149 PRESSAVG: 3646100 784.763 -211.303 37.5989 -211.303 225.361 -115.218 39.6054 -137.799 -936.725 GPRESSAVG: 3646100 782.403 -211.536 33.443 -194.485 228.034 -117.531 53.6632 -135.276 -929.846 ENERGY: 3646100 6367.2291 12041.6408 5002.7907 248.9310 -113619.4683 1337.9154 1.5911 0.0000 35281.6283 -53337.7418 309.1157 -88619.3701 -53152.5699 307.6392 -12185.8870 -25.2279 454961.1391 24.4663 26.8636 SMD 3646200 -12.3049 -6.25384 -31.2647 0 -0 62.7838 PRESSURE: 3646200 -11832.7 8.64904 532.67 8.64904 -12358.9 -585.006 532.73 -609.001 -13166.5 GPRESSURE: 3646200 447.88 -93.5618 437.347 101.826 -54.5319 -348.645 390.185 -424.946 -884.986 PRESSAVG: 3646200 597.493 -139.517 150.363 -139.517 321.346 -120.416 149.121 -140.302 -914.391 GPRESSAVG: 3646200 606.166 -140.681 151.39 -153.015 312.026 -114.463 142.742 -145.957 -916.547 ENERGY: 3646200 6415.3951 12203.0860 4975.9199 261.6118 -113526.6213 1222.3791 2.2119 0.0000 35075.3634 -53370.6541 307.3085 -88446.0175 -53191.0232 308.0470 -12452.6786 -163.8793 454952.5452 1.4826 0.5484 SMD 3646300 -12.6242 -5.97511 -30.9931 0 0 -31.9354 PRESSURE: 3646300 -11238.6 236.315 112.701 236.315 -11169.5 -142.829 106.036 -152.912 -12692.7 GPRESSURE: 3646300 1530.94 54.5975 180.555 336.861 956.972 -94.2693 94.5803 -188.305 -194.535 PRESSAVG: 3646300 645.349 -24.827 123.655 -24.827 205.953 -126.095 120.568 -142.928 -977.093 GPRESSAVG: 3646300 640.744 -22.1176 128.383 -20.6182 208.045 -121.957 118.314 -135.253 -974.552 ENERGY: 3646300 6314.5304 12063.3743 5008.6988 254.3152 -113634.9803 1512.5504 1.8924 0.0000 35127.2692 -53352.3496 307.7633 -88479.6188 -53164.6298 308.2500 -11700.3015 764.4600 454431.9204 -41.9304 -41.9211 SMD 3646400 -12.6816 -5.91597 -30.8327 0 0 -87.9906 PRESSURE: 3646400 -11846.1 -14.5516 87.5224 -14.5516 -12766.4 -92.5707 86.134 -99.4379 -13500.5 GPRESSURE: 3646400 507.551 -18.6466 47.8565 -200.898 -331.745 -113.431 175.892 -90.008 -1124.86 PRESSAVG: 3646400 750.44 -80.1368 76.6829 -80.1368 240.652 -189.579 73.8324 -197.565 -902.266 GPRESSAVG: 3646400 756.308 -73.3844 75.121 -90.4639 246.333 -201.499 82.3526 -200.377 -914.788 ENERGY: 3646400 6379.4570 12246.3013 5009.0919 244.3105 -113214.6426 1048.2985 2.4479 0.0000 35001.3012 -53283.4343 306.6596 -88284.7355 -53097.0649 308.0182 -12704.3434 -316.3508 455730.6360 29.6087 29.2843 SMD 3646500 -12.4485 -5.76281 -30.8443 0 0 -84.3101 PRESSURE: 3646500 -11447.5 20.2029 26.1812 20.2029 -12442.1 -266.649 33.9226 -265.951 -12956.5 GPRESSURE: 3646500 512.233 -125.346 -55.2643 -28.6527 4.03188 -137.132 133.393 75.0791 -878.459 PRESSAVG: 3646500 655.512 42.9814 91.0339 42.9814 172.361 -130.987 91.5121 -133.046 -891.728 GPRESSAVG: 3646500 641.85 39.7317 77.1092 51.4062 172.459 -126.908 85.6217 -131.297 -889.38 ENERGY: 3646500 6372.9621 12310.1101 5046.9578 250.9044 -113254.9303 1011.0477 3.0383 0.0000 34916.9820 -53342.9279 305.9209 -88259.9099 -53157.7051 307.5978 -12282.0111 -120.7312 455185.9699 -21.2847 -25.0239 SMD 3646600 -12.9598 -6.13947 -30.936 0 0 -52.7936 PRESSURE: 3646600 -11072.6 407.79 599.628 407.79 -12187.4 -274.494 614.906 -273.371 -13125.6 GPRESSURE: 3646600 1015.44 253.133 381.673 197.751 -122.123 -171.225 424.2 -89.9902 -993.264 PRESSAVG: 3646600 711.26 23.5281 136.39 23.5281 251.732 -88.3764 147.954 -89.5985 -848.66 GPRESSAVG: 3646600 725.719 20.823 144.495 16.9969 234.484 -87.9841 149.842 -94.845 -847.394 ENERGY: 3646600 6323.8898 12136.8154 5011.4783 234.8730 -113545.1973 1325.5243 2.1167 0.0000 35035.3293 -53475.1705 306.9578 -88510.4998 -53285.1089 307.5474 -12128.5589 -33.3164 454477.1575 38.1105 37.6031 SMD 3646700 -12.8632 -6.0758 -30.9464 0 0 -49.5322 PRESSURE: 3646700 -10881.9 183.354 193.869 183.354 -12147.5 -30.1841 198.769 -26.9827 -13597.9 GPRESSURE: 3646700 829.386 70.3775 159.71 -35.4823 73.6374 -24.0788 237.562 -73.3377 -1545.36 PRESSAVG: 3646700 752.397 53.6848 56.739 53.6848 113.241 -61.8985 68.0482 -60.2106 -921.063 GPRESSAVG: 3646700 741.745 54.0018 69.6012 57.6956 127.843 -60.0957 62.9075 -55.1816 -917.096 ENERGY: 3646700 6331.5737 12256.6089 5012.9363 236.7615 -113542.8452 1163.0309 0.7426 0.0000 35070.1585 -53471.0328 307.2629 -88541.1913 -53274.1655 307.4483 -12209.0893 -214.1134 455317.8783 -18.4753 -15.8360 SMD 3646800 -12.6253 -6.13258 -30.6749 0 0 -144.208 PRESSURE: 3646800 -11170.2 316.704 -287.974 316.704 -11797.4 -158.248 -286.866 -162.521 -12957.4 GPRESSURE: 3646800 956.471 5.76309 -132.156 199.645 509.082 -301.089 -207.702 -165.96 -916.615 PRESSAVG: 3646800 759.719 75.6959 44.6482 75.6959 200.583 -236.779 47.399 -234.446 -952.237 GPRESSAVG: 3646800 774.047 72.7832 38.3779 79.1908 199.235 -233.877 46.9142 -236.864 -958.647 ENERGY: 3646800 6247.1223 12148.8948 4987.3128 240.6100 -113459.2518 1212.8719 0.8237 0.0000 35161.4620 -53460.1543 308.0629 -88621.6163 -53272.0325 307.3837 -11974.9828 182.9793 455203.7515 2.6881 4.8784 SMD 3646900 -12.5085 -6.48264 -30.7931 0 0 -103.496 PRESSURE: 3646900 -11744.1 244.848 -54.3302 244.848 -12822.9 -175.89 -51.3915 -178.436 -13489.3 GPRESSURE: 3646900 550.778 182.715 -120.303 375.359 -276.731 -60.4957 43.2981 96.1482 -1274.64 PRESSAVG: 3646900 825.822 100.663 151.344 100.663 275.438 -134.716 154.711 -138.356 -962.35 GPRESSAVG: 3646900 819.91 95.219 142.07 101.122 279.071 -136.077 153.49 -137.93 -961.815 ENERGY: 3646900 6320.9567 12288.0572 4961.3342 234.8080 -113620.7250 1253.1216 0.3779 0.0000 35071.2872 -53490.7823 307.2728 -88562.0694 -53303.4266 307.9553 -12685.4434 -333.5308 455525.7258 46.3033 45.7222 SMD 3647000 -11.892 -6.33177 -30.9904 0 0 -35.3063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3647000 -11678.4 90.7436 -72.008 90.7436 -11627.7 -124.155 -67.5092 -129.895 -13403.8 GPRESSURE: 3647000 779.788 280.895 -133.392 72.9039 733.031 23.5228 -83.9227 66.1591 -845.312 PRESSAVG: 3647000 723.316 237.838 -2.82671 237.838 188.194 -67.9109 0.294391 -74.984 -856.816 GPRESSAVG: 3647000 713.781 241.09 3.2985 240.037 182.535 -62.9529 15.0739 -71.6742 -848.887 TIMING: 3647000 CPU: 54808.4, 0.0229223/step Wall: 54808.4, 0.0229223/step, 22.9987 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3647000 6363.5878 12144.3868 5017.1055 240.6038 -113260.0257 1188.0322 0.7039 0.0000 34841.5793 -53464.0265 305.2602 -88305.6058 -53279.0920 306.8353 -12236.6412 222.5023 456205.9137 18.2313 15.8099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3647000 WRITING COORDINATES TO DCD FILE AT STEP 3647000 WRITING COORDINATES TO RESTART FILE AT STEP 3647000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3647000 FINISHED WRITING RESTART VELOCITIES SMD 3647100 -11.5995 -6.39917 -31.0485 0 0 -15.4601 PRESSURE: 3647100 -11527.2 25.2012 428.092 25.2012 -11625.9 -126.816 435.301 -139.364 -12904.6 GPRESSURE: 3647100 992.9 33.0165 336.863 -55.2974 614.633 -25.8873 311.056 10.2073 -559.598 PRESSAVG: 3647100 656.796 95.9147 141.32 95.9147 300.063 -51.4108 147.811 -59.1331 -945.415 GPRESSAVG: 3647100 661.394 98.6096 148.618 96.3601 299.457 -49.1432 132.485 -63.8071 -947.848 ENERGY: 3647100 6423.5673 12141.2535 5043.8516 246.1179 -113564.5982 1358.5366 1.1935 0.0000 34927.7169 -53422.3609 306.0149 -88350.0777 -53239.1429 307.0890 -12019.2334 349.3117 455238.0457 3.8147 4.3343 SMD 3647200 -11.803 -6.44727 -30.8643 0 0 -79.7794 PRESSURE: 3647200 -11562.9 -93.9782 138.93 -93.9782 -11802 24.4396 147.525 10.3667 -13053.1 GPRESSURE: 3647200 368.329 -79.4495 -37.4734 47.611 367.004 -113.948 100.705 67.6446 -942.426 PRESSAVG: 3647200 580.152 43.8523 177.008 43.8523 233.625 -18.7449 185.196 -32.2405 -893.608 GPRESSAVG: 3647200 579.988 35.7467 168.305 40.2425 232.233 -31.9279 189.934 -24.0423 -905.008 ENERGY: 3647200 6526.4517 12200.8734 4962.9144 238.8278 -113696.2978 1263.2678 1.2561 0.0000 35043.7946 -53458.9120 307.0319 -88502.7067 -53274.7326 307.8904 -12139.3439 -69.0313 455481.6314 -26.6104 -30.9290 LDB: ============= START OF LOAD BALANCING ============== 54820.6 LDB: ============== END OF LOAD BALANCING =============== 54820.6 SMD 3647300 -11.7679 -6.38072 -30.7467 0 0 -120.999 PRESSURE: 3647300 -11646.2 -12.6755 -43.8048 -12.6755 -12041.5 -80.1556 -38.0343 -97.9251 -13172.4 GPRESSURE: 3647300 225.581 29.087 -40.4783 -37.079 96.7081 -19.1605 -12.5386 -219.1 -1097.15 PRESSAVG: 3647300 706.392 54.0531 116.347 54.0531 199.57 -108.12 124.339 -123.318 -853.588 GPRESSAVG: 3647300 704.605 63.9327 111.032 52.3211 207.624 -109.028 130.135 -133.864 -853.673 ENERGY: 3647300 6368.2067 12278.8091 5032.9027 250.7581 -113132.6025 928.5667 2.3554 0.0000 34856.8283 -53414.1756 305.3939 -88271.0039 -53229.7920 307.0958 -12286.6711 -258.2880 455579.4250 17.4580 19.5188 LDB: ============= START OF LOAD BALANCING ============== 54822.9 LDB: TIME 54822.9 LOAD: AVG 1.51352 MAX 1.54602 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23216 LDB: TIME 54822.9 LOAD: AVG 1.51352 MAX 1.54602 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23216 LDB: ============== END OF LOAD BALANCING =============== 54822.9 SMD 3647400 -11.7587 -6.191 -30.8238 0 0 -94.5486 PRESSURE: 3647400 -11479.5 -11.4742 88.9992 -11.4742 -11936.8 154.534 91.5342 138.403 -13688.9 GPRESSURE: 3647400 489.77 -55.1095 37.4808 66.6951 51.6938 -45.895 155.971 18.1959 -1635.62 PRESSAVG: 3647400 678.019 25.145 119.555 25.145 372.394 -25.3535 124.077 -39.7031 -1012.58 GPRESSAVG: 3647400 681.35 25.1124 121.834 13.6543 371.332 -23.4986 122.022 -38.5688 -1002.64 ENERGY: 3647400 6315.0482 12201.4420 5008.6658 247.5682 -113414.0416 1104.0348 2.1264 0.0000 35164.4242 -53370.7319 308.0888 -88535.1561 -53183.2368 307.2631 -12368.4136 -364.7184 455522.2829 12.6126 16.6822 SMD 3647500 -11.6474 -5.94456 -30.7233 0 0 -129.835 PRESSURE: 3647500 -11184 -143.206 -26.7887 -143.206 -11645.9 139.879 -29.3612 130.585 -12799.3 GPRESSURE: 3647500 1213.17 -30.8018 -39.7656 -57.1075 634.935 -105.942 -29.5728 -53.7097 -612.331 PRESSAVG: 3647500 668.703 49.1865 35.5076 49.1865 221.316 -44.1149 34.9576 -58.2899 -964.579 GPRESSAVG: 3647500 665.397 44.4218 36.9094 48.0039 222.89 -44.6833 32.5087 -76.0718 -967.879 ENERGY: 3647500 6275.1843 12172.9960 5047.5182 241.9237 -113593.7160 1176.6348 1.0481 0.0000 35226.7488 -53451.6621 308.6349 -88678.4109 -53269.2990 308.5114 -11876.3977 411.9238 454580.6718 -24.8534 -26.5307 SMD 3647600 -11.702 -5.81615 -31.0005 0 0 -33.8681 PRESSURE: 3647600 -11332.2 338.249 -232.785 338.249 -11749.5 -105.101 -234.219 -111.124 -13188.7 GPRESSURE: 3647600 835.176 211.265 -124.771 108.306 530.984 -119.224 -153.588 -81.79 -995.321 PRESSAVG: 3647600 775.38 42.0029 2.63451 42.0029 245.452 39.9173 -0.149598 32.0438 -1006.94 GPRESSAVG: 3647600 779.427 39.2798 3.00454 52.7227 234.539 43.5744 -1.99395 54.832 -1004.51 ENERGY: 3647600 6346.5071 12141.6784 4992.5711 236.4965 -113556.7710 1393.3391 0.5375 0.0000 35010.3735 -53435.2677 306.7391 -88445.6412 -53256.4945 307.8419 -12090.1585 123.6131 454282.9797 4.6325 3.1507 SMD 3647700 -11.4126 -6.06843 -30.7373 0 0 -125.652 PRESSURE: 3647700 -11801 216.437 -7.18958 216.437 -11938.3 -210.031 -3.72777 -221.612 -13398.1 GPRESSURE: 3647700 460.416 145.935 -105.879 33.0105 2.27129 -54.5802 30.9317 -355.792 -1341.31 PRESSAVG: 3647700 698.435 39.5159 -2.27013 39.5159 252.515 -60.7714 -1.59095 -70.9103 -941.463 GPRESSAVG: 3647700 702.108 41.281 -1.67241 35.5692 252.109 -59.085 2.06549 -73.9634 -939.914 ENERGY: 3647700 6398.5262 12160.7483 5046.3769 268.6980 -113309.3855 1021.9941 0.9558 0.0000 34908.0031 -53504.0831 305.8422 -88412.0862 -53319.0099 307.2844 -12379.1590 -292.8729 455573.3145 3.1623 4.7677 SMD 3647800 -11.3409 -6.15955 -30.9015 0 0 -68.941 PRESSURE: 3647800 -11990.9 322.405 107.399 322.405 -12081 143.588 120.72 128.957 -12475.8 GPRESSURE: 3647800 393.971 228.255 133.075 170.792 287.266 -73.3214 128.256 -75.9432 -489.659 PRESSAVG: 3647800 633.031 17.7051 109.179 17.7051 343.728 40.4064 117.597 27.1051 -976.604 GPRESSAVG: 3647800 624.411 21.0546 116.384 23.1279 352.186 30.1659 115.293 30.5736 -974.168 ENERGY: 3647800 6299.6193 12291.0189 5014.0652 242.1212 -113401.2688 1177.6156 1.7908 0.0000 34873.3659 -53501.6718 305.5387 -88375.0377 -53323.7879 306.6524 -12182.5431 63.8591 454667.8883 0.0518 0.8095 SMD 3647900 -11.6352 -6.40885 -30.7153 0 0 -133.991 PRESSURE: 3647900 -11743.7 343.079 381.065 343.079 -12137.7 -161.879 399.114 -178.378 -13584.8 GPRESSURE: 3647900 620.081 42.6612 174.63 84.0816 342.142 -278.995 156.074 -94.2996 -1358.18 PRESSAVG: 3647900 599.212 37.7764 29.6409 37.7764 173.905 8.56337 43.8241 -9.84192 -803.429 GPRESSAVG: 3647900 602.427 34.923 20.0128 29.0702 174.474 19.5379 41.7549 -15.8712 -809.103 ENERGY: 3647900 6321.2725 12135.3638 5044.3216 249.7748 -113490.4168 1165.3578 2.8340 0.0000 35036.1155 -53535.3768 306.9647 -88571.4923 -53354.6344 307.0920 -12488.7437 -131.9862 454364.0295 -10.1042 -10.7340 SMD 3648000 -11.698 -6.27711 -30.7022 0 0 -138.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3648000 -11225.4 -65.8239 691.139 -65.8239 -12080.9 -23.0726 707.518 -49.9861 -13075.1 GPRESSURE: 3648000 751.347 -253.516 325.811 -237.223 94.5279 -6.66286 533.429 -208.226 -1069.27 PRESSAVG: 3648000 775.586 33.1087 222.1 33.1087 253.221 -104.47 241.821 -125.238 -965.501 GPRESSAVG: 3648000 786.104 41.0232 221.103 41.0287 236.078 -99.6611 226.666 -121.412 -965.02 TIMING: 3648000 CPU: 54831.4, 0.0229487/step Wall: 54831.4, 0.0229487/step, 23.0188 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3648000 6361.9639 12174.8924 4999.0321 243.2839 -113694.4667 1335.4851 2.9155 0.0000 35104.1017 -53472.7922 307.5603 -88576.8939 -53287.9562 306.7735 -12127.1325 -74.4645 456087.7839 21.1019 19.0540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3648000 WRITING COORDINATES TO DCD FILE AT STEP 3648000 WRITING COORDINATES TO RESTART FILE AT STEP 3648000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3648000 FINISHED WRITING RESTART VELOCITIES SMD 3648100 -11.9531 -6.24705 -30.5468 0 0 -193.234 PRESSURE: 3648100 -10945.2 293.843 404.704 293.843 -11382.5 -99.3959 420.022 -122.381 -12795.5 GPRESSURE: 3648100 1342.06 107.521 174.551 80.5144 681.779 33.4629 205.178 -78.1411 -639.052 PRESSAVG: 3648100 750.932 10.7292 90.9308 10.7292 174.363 -62.3523 108.223 -86.7077 -981.732 GPRESSAVG: 3648100 745.625 6.5803 90.1105 15.2107 180.292 -73.4108 138.759 -85.4092 -986.07 ENERGY: 3648100 6314.2166 12026.4962 5048.1547 250.6912 -113715.9465 1613.1628 3.0814 0.0000 35066.5158 -53393.6278 307.2310 -88460.1436 -53211.6407 307.9777 -11707.7276 461.5956 456102.0824 -18.8124 -20.0512 SMD 3648200 -12.248 -6.03905 -30.5678 0 0 -186.266 PRESSURE: 3648200 -11697.7 140.03 271.127 140.03 -12189.5 -117.249 295.129 -144.485 -13238.7 GPRESSURE: 3648200 406.242 21.7388 276.245 -101.368 197.681 -56.6529 62.9994 -22.2008 -1106.78 PRESSAVG: 3648200 765.683 -19.6863 110.783 -19.6863 294.896 104.972 128.799 77.1519 -1017.51 GPRESSAVG: 3648200 755.997 -17.9775 118.33 -19.4988 298.155 108.898 111.802 67.9364 -1006.22 ENERGY: 3648200 6362.8369 12141.1356 5013.1161 238.7529 -113558.2150 1309.4484 4.2092 0.0000 35080.9423 -53407.7736 307.3574 -88488.7158 -53232.9588 307.6628 -12375.3283 -167.6184 456811.4603 14.3566 15.9779 SMD 3648300 -12.101 -5.92404 -30.8435 0 0 -90.8556 PRESSURE: 3648300 -11257.3 266.454 -117.069 266.454 -11915.7 3.13334 -95.4984 -6.30919 -12468.2 GPRESSURE: 3648300 1107.88 231.178 27.5625 146.983 391.32 -13.6836 66.6181 124.401 -510.105 PRESSAVG: 3648300 753.106 22.1618 57.7088 22.1618 234.63 122.003 79.4643 103.592 -1046.57 GPRESSAVG: 3648300 758.523 21.7669 58.6437 18.5678 235.57 113.176 75.4114 108.524 -1049.29 ENERGY: 3648300 6242.4511 12251.3972 4961.0218 253.7794 -113588.8763 1401.3993 3.1519 0.0000 35108.8107 -53366.8650 307.6016 -88475.6757 -53186.1569 308.0350 -11880.3929 329.6979 455978.6770 -19.6104 -18.3997 SMD 3648400 -12.4377 -5.78495 -30.8113 0 0 -102.384 PRESSURE: 3648400 -11461.8 -108.66 49.7873 -108.66 -11782.4 96.9895 66.8285 86.7169 -12977 GPRESSURE: 3648400 1051.89 -116.816 175.589 -213.406 454.11 184.516 103.645 159.596 -684.423 PRESSAVG: 3648400 732.349 166.522 59.3201 166.522 271.724 69.3157 78.1907 60.3334 -981.755 GPRESSAVG: 3648400 734.391 171.536 51.575 160.56 281.971 71.1267 79.9042 60.591 -991.146 ENERGY: 3648400 6300.0443 12122.6030 5043.8815 241.3936 -113618.7591 1368.7579 1.9977 0.0000 35106.9897 -53433.0913 307.5856 -88540.0810 -53246.1946 307.6877 -12073.7564 273.8603 455846.8574 7.4393 8.4052 SMD 3648500 -12.4923 -6.02555 -30.3239 0 0 -272.054 PRESSURE: 3648500 -11775.1 -98.4093 -76.5088 -98.4093 -12071.4 456.122 -57.4576 436.34 -13243.7 GPRESSURE: 3648500 811.133 -271.688 28.3976 -61.496 309.765 371.891 106.117 252.255 -1037.69 PRESSAVG: 3648500 689.299 46.5092 73.4347 46.5092 186.144 96.4258 91.9278 80.4791 -969.108 GPRESSAVG: 3648500 694.177 39.7367 82.0771 41.5121 170.465 103.371 106.431 77.19 -965.336 ENERGY: 3648500 6298.6158 11964.7343 4989.5662 266.0143 -113479.9416 1290.7851 2.9368 0.0000 35071.1444 -53596.1445 307.2716 -88667.2890 -53405.5931 306.9602 -12363.4071 27.7367 455906.7746 -31.2215 -33.5647 SMD 3648600 -12.3879 -5.70846 -30.7556 0 0 -122.432 PRESSURE: 3648600 -11316.6 261.925 110.537 261.925 -12071.3 -5.77152 128.016 -34.311 -13136.4 GPRESSURE: 3648600 1027.59 167.409 179.392 228.427 319.079 -90.7289 91.7995 -47.4368 -1073.76 PRESSAVG: 3648600 674.476 153.04 -20.6426 153.04 378.838 80.9069 -0.883082 58.1052 -995.772 GPRESSAVG: 3648600 663.495 152.803 -23.3604 154.599 387.821 83.2272 -5.77182 50.5122 -994.723 ENERGY: 3648600 6322.1386 12190.9427 4969.7771 255.9572 -113708.2030 1354.4842 3.7588 0.0000 35003.1846 -53607.9598 306.6761 -88611.1445 -53423.1812 306.4005 -12174.7502 90.9679 455239.7503 19.1808 18.8643 SMD 3648700 -12.1697 -6.01659 -30.8453 0 0 -91.6215 PRESSURE: 3648700 -11926.8 -155.314 -87.1825 -155.314 -12494.1 51.3994 -71.5528 40.8011 -13654 GPRESSURE: 3648700 346.216 -129.395 -32.1351 19.0867 -41.3537 73.6642 -64.2162 -5.85948 -1649.88 PRESSAVG: 3648700 731.487 4.44039 136.992 4.44039 377.775 10.7823 152.603 -7.57206 -1111.01 GPRESSAVG: 3648700 726.982 7.33767 142.284 16.3848 372.576 3.69234 149.283 4.41785 -1110.77 ENERGY: 3648700 6357.3681 12002.2952 5024.0157 265.0342 -113448.2553 1065.2322 2.3733 0.0000 34992.4416 -53739.4950 306.5820 -88731.9366 -53554.4692 306.8071 -12691.6233 -448.3387 454972.7135 -0.5819 -3.7385 SMD 3648800 -12.0226 -6.15973 -31.0215 0 0 -30.7423 PRESSURE: 3648800 -11406.2 -206.068 138.325 -206.068 -12029.4 42.7519 152.449 24.5977 -12731.2 GPRESSURE: 3648800 875.251 -240.551 71.7963 -234.7 300.489 1.48047 193.113 -0.188956 -767.854 PRESSAVG: 3648800 688 -112.79 13.6144 -112.79 337.87 -67.985 28.872 -80.3388 -997.897 GPRESSAVG: 3648800 692.982 -120.744 -0.0337513 -120.863 338.868 -64.4966 31.5367 -82.7761 -994.109 ENERGY: 3648800 6301.1021 11938.9013 4980.0124 222.5374 -113571.9324 1195.4390 2.0903 0.0000 35184.9094 -53746.9406 308.2683 -88931.8499 -53553.6277 306.5480 -12055.5844 135.9621 454810.8373 9.3239 12.5807 SMD 3648900 -12.3648 -5.87691 -30.6445 0 0 -162.054 PRESSURE: 3648900 -11566.5 257.732 55.482 257.732 -12301.3 51.2499 82.8092 28.782 -13327.2 GPRESSURE: 3648900 530.404 154.419 1.70392 178.421 280.466 -61.9758 -68.1134 -239.391 -1340.03 PRESSAVG: 3648900 622.798 -126.284 101.689 -126.284 276.532 -113.708 120.702 -128.777 -994.782 GPRESSAVG: 3648900 617.801 -125.37 112.017 -113.534 280.498 -110.243 121.57 -129.181 -997.671 ENERGY: 3648900 6334.5839 12075.5946 4985.6434 252.5277 -113383.4558 1091.0356 4.1645 0.0000 34956.2812 -53683.6248 306.2652 -88639.9059 -53502.4308 306.4985 -12398.3288 -176.3859 455058.0535 -31.8171 -33.1238 SMD 3649000 -12.6524 -5.94457 -30.5978 0 0 -178.619 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3649000 -11464.2 -185.521 -41.812 -185.521 -12262.4 55.161 -15.6128 29.4739 -12822.3 GPRESSURE: 3649000 592.763 74.7674 -333.454 -219.91 -70.9788 -64.0985 0.865377 -203.615 -851.331 PRESSAVG: 3649000 626.899 -125.356 165.883 -125.356 383.214 21.0607 192.394 -3.25184 -927.645 GPRESSAVG: 3649000 629.557 -108.071 160.784 -136.144 382.636 19.1182 195.993 5.18908 -931.097 TIMING: 3649000 CPU: 54854.4, 0.0230085/step Wall: 54854.4, 0.0230085/step, 23.0724 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3649000 6324.3105 12048.5117 4983.1904 263.3232 -113546.3634 1262.4049 4.5213 0.0000 34988.8722 -53671.2291 306.5507 -88660.1013 -53485.9264 306.5234 -12182.9528 -109.8487 455231.4138 27.4894 27.0320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3649000 WRITING COORDINATES TO DCD FILE AT STEP 3649000 WRITING COORDINATES TO RESTART FILE AT STEP 3649000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3649000 FINISHED WRITING RESTART VELOCITIES SMD 3649100 -12.1144 -6.32116 -30.7172 0 0 -137.5 PRESSURE: 3649100 -11699.2 -689.987 48.5092 -689.987 -11958.2 92.6635 74.3175 60.6499 -12895.9 GPRESSURE: 3649100 862.565 -455.641 24.8775 -446.243 756.757 34.2513 94.7404 -75.8649 -721.003 PRESSAVG: 3649100 592.419 -243.592 71.2388 -243.592 280.834 35.558 94.2282 5.71243 -956.811 GPRESSAVG: 3649100 593.626 -256.312 72.6476 -236.852 282.561 26.3159 100.036 5.75331 -961.657 ENERGY: 3649100 6266.1837 12164.1966 4984.0614 255.8774 -113812.5762 1532.0316 4.8797 0.0000 35016.8683 -53588.4774 306.7960 -88605.3458 -53401.1317 307.3195 -12184.4421 299.4397 454234.1052 -27.8528 -28.4901 SMD 3649200 -12.428 -5.8677 -30.751 0 0 -126.117 PRESSURE: 3649200 -11880.1 65.4665 293.669 65.4665 -12194.9 -214.206 316.296 -242.136 -12438.2 GPRESSURE: 3649200 419.907 81.903 61.2704 153.61 246.348 -74.5537 114.78 -250.087 -502.455 PRESSAVG: 3649200 551.491 -149.476 72.4358 -149.476 354.35 -93.5976 98.916 -123.05 -876.65 GPRESSAVG: 3649200 547.07 -144.499 74.3455 -156.591 352.977 -85.7766 87.359 -129.437 -873.877 ENERGY: 3649200 6375.4316 12192.9493 4985.7648 245.9855 -113570.6143 1236.4417 3.8863 0.0000 34904.1770 -53625.9780 305.8087 -88530.1550 -53449.0799 307.5784 -12171.0622 54.5999 454412.0841 9.7303 8.7232 SMD 3649300 -12.5363 -6.09066 -30.8139 0 0 -104.608 PRESSURE: 3649300 -11416.7 -456.121 260.854 -456.121 -12444.4 -21.9651 283.044 -52.3946 -12819.2 GPRESSURE: 3649300 536.624 -195.482 105.289 -324.191 -160.417 36.1414 162.32 -110.361 -615.963 PRESSAVG: 3649300 601.957 -176.803 84.5434 -176.803 212.969 67.9029 104.411 38.2677 -828.12 GPRESSAVG: 3649300 605.862 -187.66 83.9653 -178.938 206.411 59.5716 109.539 42.1831 -825.596 ENERGY: 3649300 6292.9237 12049.0991 4997.1834 243.6585 -113489.5932 1176.8141 4.1813 0.0000 35146.7659 -53578.9673 307.9341 -88725.7332 -53393.3958 307.5531 -12226.7519 -79.9187 455639.1761 -4.3983 -4.4410 SMD 3649400 -12.2041 -6.32731 -30.7648 0 0 -121.994 PRESSURE: 3649400 -11387.4 -702.637 456.702 -702.637 -12563.4 -92.9436 475.662 -117.64 -12964.4 GPRESSURE: 3649400 669.202 -469.352 260.305 -190.637 -92.6388 -35.0942 316.547 -318.704 -907.511 PRESSAVG: 3649400 583.69 -230.546 149.317 -230.546 207.928 -83.2886 169.975 -107.706 -886.654 GPRESSAVG: 3649400 588.018 -220.913 147.105 -224.405 216.639 -79.9691 168.118 -108.212 -884.654 ENERGY: 3649400 6329.6268 12058.1169 4981.4831 248.5398 -113183.5903 1076.9169 3.8433 0.0000 34912.7147 -53572.3490 305.8835 -88485.0636 -53385.7969 307.0647 -12305.0617 -110.3160 455427.5119 -31.6785 -26.6654 SMD 3649500 -12.0611 -6.46148 -30.9535 0 0 -56.8114 PRESSURE: 3649500 -11517.2 -339.412 345.428 -339.412 -11941.1 285.651 356.108 268.854 -12654.9 GPRESSURE: 3649500 610.836 -284.45 242.896 -181.436 -1.24115 298.046 251.281 8.03768 -814.074 PRESSAVG: 3649500 622.838 -103.502 113.446 -103.502 200.37 -106.378 128.942 -125.447 -757.595 GPRESSAVG: 3649500 621.774 -119.518 116.23 -103.535 196.421 -100.708 122.985 -134.092 -750.719 ENERGY: 3649500 6392.2208 12059.9273 5020.4815 245.7936 -113399.5388 1130.5231 2.5174 0.0000 34935.6147 -53612.4604 306.0841 -88548.0751 -53435.0289 306.8838 -12037.7479 -68.1599 455978.2465 21.8709 22.4916 SMD 3649600 -12.465 -6.39495 -30.5218 0 0 -207.125 PRESSURE: 3649600 -11681 -236.518 100.636 -236.518 -11797.6 -84.5538 105.531 -103.356 -12787.9 GPRESSURE: 3649600 834.777 -76.1505 119.547 -134.706 466.266 27.6451 137.654 -424.734 -613.548 PRESSAVG: 3649600 704.89 -150.129 109.944 -150.129 219.079 -74.5177 117.694 -90.0649 -923.724 GPRESSAVG: 3649600 705.728 -136.919 106.824 -153.996 218.697 -69.9389 119.944 -92.4222 -930.371 ENERGY: 3649600 6381.8293 12101.0001 4988.6150 255.3799 -113794.6478 1379.4787 2.2568 0.0000 35055.4530 -53630.6351 307.1341 -88686.0881 -53446.4338 307.0444 -12088.8380 229.1647 454570.8979 0.0819 -1.9816 SMD 3649700 -12.8852 -5.93083 -30.9271 0 0 -66.6557 PRESSURE: 3649700 -11927.5 -412.992 231.475 -412.992 -12647.4 -18.4514 238.887 -36.2961 -13634.9 GPRESSURE: 3649700 503.59 -224.372 327.778 -229.248 -64.4418 -7.32122 205.382 -88.2462 -1356.18 PRESSAVG: 3649700 778.299 -116.406 144.483 -116.406 338.828 -97.4381 148.853 -118.559 -1043.03 GPRESSAVG: 3649700 776.261 -116.914 148.498 -116.051 348.841 -95.1366 154.282 -105.654 -1051.62 ENERGY: 3649700 6366.7693 12089.8974 4988.5843 245.3593 -113362.2248 1078.6929 1.6574 0.0000 34982.0518 -53609.2125 306.4910 -88591.2643 -53422.9409 307.3796 -12736.6118 -305.6760 455921.3945 24.6984 24.4939 SMD 3649800 -12.4527 -6.21503 -31.0102 0 0 -38.151 PRESSURE: 3649800 -11693.1 -277.733 270.624 -277.733 -12168.1 194.982 284.184 169.296 -13793.2 GPRESSURE: 3649800 947.088 -65.0773 303.096 -51.2033 94.1833 198.652 298.666 152.205 -1385.96 PRESSAVG: 3649800 775.113 -55.7704 83.2025 -55.7704 253.944 -0.846028 94.3747 -20.0105 -1050.85 GPRESSAVG: 3649800 779.808 -50.7813 76.8035 -56.6016 243.158 -15.3732 100.943 -11.1534 -1048.97 ENERGY: 3649800 6257.9959 11983.7950 4936.3717 230.8826 -113943.0887 1588.9595 2.7978 0.0000 35150.1588 -53792.1274 307.9638 -88942.2862 -53601.6519 306.3652 -12551.4699 -114.8954 455324.7522 -7.2636 -8.6687 SMD 3649900 -12.5383 -6.50846 -30.9643 0 0 -54.426 PRESSURE: 3649900 -10948.6 -102.681 191.908 -102.681 -12037.5 60.8461 204.806 42.8393 -13493.2 GPRESSURE: 3649900 1213.22 -67.3332 347.592 -144.613 122.494 86.8908 191.714 -52.0827 -1182.54 PRESSAVG: 3649900 870.823 -77.1956 212.327 -77.1956 293.955 58.9004 226.565 36.1931 -1170.07 GPRESSAVG: 3649900 862.932 -84.6862 212.112 -75.7713 285.694 69.6199 214.767 28.1893 -1168.85 ENERGY: 3649900 6308.0643 12038.3118 4979.0804 255.9083 -113439.7364 1228.6072 2.2707 0.0000 34799.0265 -53828.4672 304.8874 -88627.4937 -53639.7979 306.7423 -12159.7648 51.0561 456886.5166 -1.7629 -6.7414 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3650000 -12.432 -6.11484 -30.8019 0 0 -111.217 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3650000 -11403.3 365.27 261.412 365.27 -12101.5 59.2024 275.139 37.2264 -13165.6 GPRESSURE: 3650000 873.695 318.224 253.765 137.915 146.948 -28.4606 177.949 -113.654 -999.269 PRESSAVG: 3650000 766.964 -104.742 104.521 -104.742 166.628 28.2989 118.068 3.8045 -997.754 GPRESSAVG: 3650000 765.696 -102.33 113.232 -102.151 182.111 18.0719 116.392 3.19188 -998.765 TIMING: 3650000 CPU: 54877.4, 0.0230266/step Wall: 54877.4, 0.0230266/step, 23.0841 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3650000 6260.9402 11936.5408 5042.8781 262.5804 -113568.1327 1179.6171 2.1489 0.0000 35007.7548 -53875.6724 306.7162 -88883.4272 -53681.9678 305.2596 -12223.4355 7.1248 456175.5060 -21.3874 -16.9861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3650000 WRITING COORDINATES TO DCD FILE AT STEP 3650000 WRITING COORDINATES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART VELOCITIES SMD 3650100 -12.2835 -6.25579 -30.9155 0 0 -72.0716 PRESSURE: 3650100 -11521.8 -237.714 14.0929 -237.714 -11673 127.639 27.3874 96.5091 -12962.4 GPRESSURE: 3650100 421.637 -120.077 -29.1939 -155.233 89.6302 192.915 249.922 77.8509 -933.18 PRESSAVG: 3650100 669.325 -33.484 51.4926 -33.484 317.265 -5.17493 66.9658 -27.8245 -969.512 GPRESSAVG: 3650100 678.388 -42.0163 40.6363 -35.4164 310.517 1.51404 66.226 -36.5182 -960.53 ENERGY: 3650100 6266.2468 12043.5744 5012.1025 265.2583 -113758.9861 1322.2901 3.7952 0.0000 35079.9725 -53765.7463 307.3489 -88845.7188 -53578.1456 306.0338 -12052.3855 -140.6377 455785.3133 5.6929 9.4583 SMD 3650200 -12.3726 -6.45498 -31.2235 0 -0 34.5604 PRESSURE: 3650200 -11785.8 -187.427 507.125 -187.427 -11429.3 -175.332 518.183 -192.171 -13548.2 GPRESSURE: 3650200 676.443 -43.4065 329.972 -105.846 390.805 -115.579 208.606 19.2004 -1389.96 PRESSAVG: 3650200 604.147 -107.713 144.919 -107.713 428.081 -11.5535 157.34 -33.8533 -1046.87 GPRESSAVG: 3650200 604.062 -93.9003 151.041 -108.551 428.289 -9.46288 152.074 -25.588 -1048.24 ENERGY: 3650200 6350.2522 12213.3032 5014.9206 230.1106 -113788.3733 1282.0619 2.1903 0.0000 34910.5315 -53785.0032 305.8644 -88695.5347 -53603.3564 306.1032 -12254.4472 -107.5693 455892.7797 -4.8810 -5.2966 SMD 3650300 -12.3963 -6.26119 -31.0317 0 0 -32.4234 PRESSURE: 3650300 -11649.6 -34.6857 340.1 -34.6857 -12295.7 -3.47402 343.169 -13.1155 -13299.3 GPRESSURE: 3650300 1068.69 54.9974 326.882 -92.3708 107.159 -180.087 433.142 26.7834 -1297.17 PRESSAVG: 3650300 661.917 -111.587 153.362 -111.587 446.959 -2.78647 161.648 -17.336 -1030.26 GPRESSAVG: 3650300 654.003 -110.435 150.572 -114.33 458.846 -0.669935 165.367 -25.4352 -1031.54 ENERGY: 3650300 6380.2402 12088.3341 4989.8302 258.5272 -113723.5856 1279.5329 0.8447 0.0000 35093.4528 -53632.8233 307.4670 -88726.2761 -53447.0070 306.8507 -12414.8732 -40.4375 455680.5400 26.2060 27.1030 SMD 3650400 -12.4639 -6.20801 -31.1395 0 -0 4.68479 PRESSURE: 3650400 -12054.5 -227.374 170.293 -227.374 -11992.6 30.964 180.265 15.5079 -13467.3 GPRESSURE: 3650400 474.294 -249.597 -19.7524 -119.567 324.325 25.5497 178.748 -57.8721 -1285.32 PRESSAVG: 3650400 736.367 -132.381 147.37 -132.381 354.378 -56.1229 156.394 -70.4019 -1102.65 GPRESSAVG: 3650400 741.606 -146.342 141.541 -118.886 343.216 -64.9385 168.862 -63.6313 -1106.46 ENERGY: 3650400 6373.5961 12049.8917 4995.1867 262.7843 -113278.0434 1107.6932 1.7420 0.0000 34905.0710 -53582.0784 305.8165 -88487.1494 -53408.8640 307.2685 -12504.8030 -162.2340 455996.2030 -3.9668 -7.2118 SMD 3650500 -11.9386 -6.0418 -30.6177 0 0 -176.916 PRESSURE: 3650500 -11801 -513.393 127.805 -513.393 -12771.5 135.514 130.209 115.921 -13165.9 GPRESSURE: 3650500 650.788 -315.844 -65.6857 -211.096 30.3716 96.1295 -166.458 73.0303 -1082.68 PRESSAVG: 3650500 769.794 -202.858 148.02 -202.858 281.378 69.0876 152.424 52.0303 -1103.78 GPRESSAVG: 3650500 768.433 -202.008 143.026 -211.359 282.144 76.8312 153.691 44.6863 -1105.7 ENERGY: 3650500 6325.6204 12136.8447 5036.9510 275.3317 -113653.3169 1326.1809 1.2890 0.0000 34845.5221 -53705.5770 305.2948 -88551.0991 -53515.4886 306.5238 -12579.4655 -133.8402 454594.4572 -17.5377 -18.3754 SMD 3650600 -12.3933 -5.62583 -30.8096 0 0 -110.608 PRESSURE: 3650600 -11330.4 -282.493 244.646 -282.493 -12352.4 -207.432 247.922 -224.693 -13388.6 GPRESSURE: 3650600 686.797 58.581 177.452 17.2173 211.513 -46.939 157.882 57.369 -1199.47 PRESSAVG: 3650600 840.818 -114.45 171.326 -114.45 408.987 26.485 176.336 8.22 -1212.08 GPRESSAVG: 3650600 830.687 -113.506 180.152 -118.766 415.545 24.1789 163.84 21.6241 -1207.05 ENERGY: 3650600 6415.6238 12231.1117 4976.7341 250.9556 -113644.3316 1240.7972 1.5872 0.0000 34810.2480 -53717.2740 304.9857 -88527.5221 -53530.5330 306.8791 -12357.1300 -100.3878 454860.9062 12.5746 13.0591 SMD 3650700 -12.3522 -5.96932 -30.7826 0 0 -120.335 PRESSURE: 3650700 -10619.5 -51.9419 470.986 -51.9419 -12279 78.0856 480.723 63.729 -13699.9 GPRESSURE: 3650700 1167.01 177.847 300.488 259.715 434.71 67.0174 375.602 -30.1715 -1243.3 PRESSAVG: 3650700 831.212 -47.8657 265.593 -47.8657 150.272 52.7677 271.854 35.5281 -992.699 GPRESSAVG: 3650700 834.017 -34.9818 266.808 -55.4743 141.579 53.7967 276.329 28.8969 -990.595 ENERGY: 3650700 6269.8411 12031.1649 5012.4468 256.2148 -113400.9881 1215.3874 1.1845 0.0000 34953.2948 -53661.4538 306.2390 -88614.7486 -53463.3135 306.3659 -12199.4820 119.4747 455317.9954 -3.7380 -4.9997 SMD 3650800 -11.8661 -5.68397 -30.9878 0 0 -49.3932 PRESSURE: 3650800 -11478.5 -368.436 406.336 -368.436 -12210.8 165.832 417.087 164.021 -13121.6 GPRESSURE: 3650800 723.355 -82.6573 269.245 -74.5233 224.874 -18.03 272.625 54.9207 -1027.51 PRESSAVG: 3650800 953.363 -53.3403 164.385 -53.3403 200.539 124.313 176.629 117.082 -1117.09 GPRESSAVG: 3650800 959.43 -64.6151 162.47 -41.5499 198.568 123.248 178.71 112.749 -1121.24 ENERGY: 3650800 6295.8188 12321.0621 4936.0970 244.8882 -113650.7859 1383.2111 0.6849 0.0000 35022.4786 -53446.5452 306.8452 -88469.0239 -53264.2679 307.1076 -12270.2707 -26.4272 455064.9597 12.2694 12.2527 SMD 3650900 -11.9824 -5.8577 -31.3929 0 -0 90.9852 PRESSURE: 3650900 -11695.5 -321.343 34.5904 -321.343 -12140 -162.196 47.3787 -164.394 -13746.9 GPRESSURE: 3650900 707.19 -150.203 78.6324 -120.334 37.7186 -143.59 -3.18688 79.9736 -1827.79 PRESSAVG: 3650900 860.133 -76.4154 160.572 -76.4154 190.823 80.0629 170.79 79.3534 -1110.43 GPRESSAVG: 3650900 864.424 -78.7291 170.68 -89.6979 192.69 69.4059 165.542 87.1655 -1106.12 ENERGY: 3650900 6430.2844 12160.1142 4984.5826 252.1924 -113382.8663 1110.4947 2.1508 0.0000 35088.5905 -53354.4566 307.4244 -88443.0471 -53175.6204 307.9694 -12527.4918 -360.9601 455332.7834 -19.8241 -16.3355 SMD 3651000 -11.9631 -5.77566 -30.9746 0 0 -54.6942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3651000 -11626.9 -154.225 276.204 -154.225 -12333.2 58.3805 292.703 49.273 -13194.5 GPRESSURE: 3651000 697.496 -266.012 217.345 -20.1445 119.175 134.812 183.47 166.002 -985.705 PRESSAVG: 3651000 924.114 -92.123 56.0824 -92.123 120.76 12.1407 72.6034 5.25567 -998.655 GPRESSAVG: 3651000 925.352 -97.2608 45.7171 -82.0429 131.345 21.1792 68.854 -6.10201 -1015.25 TIMING: 3651000 CPU: 54900.4, 0.0229359/step Wall: 54900.4, 0.0229359/step, 22.9869 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3651000 6424.8371 12229.4090 5001.9258 243.9745 -113661.6954 1261.4363 1.9955 0.0000 35241.3194 -53256.7976 308.7625 -88498.1171 -53075.0925 308.9899 -12384.8844 -56.3448 454806.2022 15.4061 13.8143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3651000 WRITING COORDINATES TO DCD FILE AT STEP 3651000 WRITING COORDINATES TO RESTART FILE AT STEP 3651000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3651000 FINISHED WRITING RESTART VELOCITIES SMD 3651100 -12.6227 -5.61569 -30.654 0 0 -166.407 PRESSURE: 3651100 -11680.9 -188.238 444.612 -188.238 -12208.3 -89.5093 457.192 -93.8714 -13299.4 GPRESSURE: 3651100 626.054 -38.3554 270.087 -112.179 407.191 -5.91021 194.388 -64.0052 -789.106 PRESSAVG: 3651100 774.643 -188.265 178.822 -188.265 254.684 -47.8189 193.18 -57.3154 -987.547 GPRESSAVG: 3651100 770.359 -178.912 177.546 -185.932 261.696 -42.9496 200.509 -40.9311 -984.942 ENERGY: 3651100 6435.0101 12282.9429 5012.2998 233.4941 -113419.5061 1097.6932 1.2029 0.0000 35055.2257 -53301.6375 307.1321 -88356.8631 -53115.3166 308.5872 -12396.1997 81.3796 454328.0162 13.9266 15.7043 SMD 3651200 -12.876 -5.64087 -30.2285 0 0 -314.579 PRESSURE: 3651200 -11646.7 -398.957 247.28 -398.957 -12186.6 -217.775 248.791 -216.673 -13429.4 GPRESSURE: 3651200 814.996 -336.03 -60.9198 -521.206 278.145 -168.76 31.7639 -193.856 -1071.32 PRESSAVG: 3651200 747.088 -117.206 175.222 -117.206 268.06 27.4335 182.638 26.9585 -979.572 GPRESSAVG: 3651200 747.771 -112.568 179.971 -124.406 249.256 19.2911 174.8 25.7188 -975.013 ENERGY: 3651200 6442.2525 12202.5703 4959.1585 261.1670 -113544.4116 1235.9193 0.6282 0.0000 35053.3345 -53389.3812 307.1155 -88442.7158 -53202.9471 308.4090 -12420.9115 7.2723 454687.7632 11.8586 7.3380 LDB: ============= START OF LOAD BALANCING ============== 54912.6 LDB: ============== END OF LOAD BALANCING =============== 54912.6 SMD 3651300 -12.5315 -5.96502 -30.6942 0 0 -153.12 PRESSURE: 3651300 -11329.2 10.2879 137.211 10.2879 -11888.8 -314.957 133.529 -307.371 -13268.8 GPRESSURE: 3651300 754.633 64.5278 -81.6114 -34.6152 339.177 -133.986 -51.9367 -87.9487 -991.277 PRESSAVG: 3651300 802.875 -109.18 224.504 -109.18 243.799 -83.3848 222.188 -78.4543 -938.785 GPRESSAVG: 3651300 794.122 -117.371 227.502 -104.456 246.65 -66.7032 233.553 -98.4087 -936.753 ENERGY: 3651300 6436.5918 12118.2901 4938.3894 274.1582 -113626.9616 1320.0773 0.4709 0.0000 35258.3302 -53280.6537 308.9116 -88538.9840 -53094.9318 308.4582 -12162.2614 34.1776 454393.7339 35.9631 34.6732 LDB: ============= START OF LOAD BALANCING ============== 54914.9 LDB: TIME 54914.9 LOAD: AVG 1.50764 MAX 1.53307 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22441 LDB: TIME 54914.9 LOAD: AVG 1.50764 MAX 1.53307 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22441 LDB: ============== END OF LOAD BALANCING =============== 54914.9 SMD 3651400 -12.2435 -5.26093 -30.9287 0 0 -72.0004 PRESSURE: 3651400 -11317.3 -304.532 340.78 -304.532 -11433.8 -79.9589 333.232 -80.7105 -13144.1 GPRESSURE: 3651400 641.617 -175.59 149.948 -197.579 362.97 76.8218 85.414 -23.8146 -1112.18 PRESSAVG: 3651400 719.743 -112.957 141.712 -112.957 424.946 -26.3766 135.464 -23.2807 -1086.97 GPRESSAVG: 3651400 724.076 -115.195 142.21 -108.442 422.785 -33.8564 138.496 -10.8526 -1089.9 ENERGY: 3651400 6402.2833 12238.7163 4959.0756 241.2102 -113428.2402 1096.3233 0.9623 0.0000 35235.3390 -53254.3302 308.7101 -88489.6692 -53067.2079 309.2923 -11965.0760 -35.8642 455656.8277 19.2398 18.9864 SMD 3651500 -12.4272 -5.85778 -30.9223 0 0 -74.5689 PRESSURE: 3651500 -11620.1 -55.371 119.525 -55.371 -11500.3 -107.594 116.126 -114.247 -13308.2 GPRESSURE: 3651500 537.828 -132.978 156.852 222.605 366.287 -155.353 -197.208 -84.0588 -1198.52 PRESSAVG: 3651500 749.041 -73.0922 210.436 -73.0922 305.014 -15.5277 205.973 -21.0877 -1004.83 GPRESSAVG: 3651500 749.637 -62.9977 201.671 -76.2777 307.743 -10.5366 199.218 -14.084 -995.527 ENERGY: 3651500 6419.4574 12108.8730 4994.0669 250.5680 -113519.5674 1140.3889 1.3071 0.0000 35283.5545 -53321.3516 309.1326 -88604.9062 -53134.0505 308.7871 -12142.8444 -98.1357 454929.6280 16.4084 20.6178 SMD 3651600 -12.4879 -5.35658 -30.8032 0 0 -116.315 PRESSURE: 3651600 -11571.7 -176.111 85.6916 -176.111 -11608.1 31.6974 88.7109 26.9344 -13598.3 GPRESSURE: 3651600 638.126 -228.239 3.41425 -293.601 361.296 54.1335 -33.9954 29.8775 -1263.66 PRESSAVG: 3651600 777.266 -153.281 87.4146 -153.281 450.741 -98.34 88.4429 -105.539 -1146.4 GPRESSAVG: 3651600 779.167 -150.69 95.855 -172.084 459.328 -105.602 92.7806 -110.373 -1142.49 ENERGY: 3651600 6378.3626 12237.4183 5015.9794 253.5857 -113714.0450 1200.8615 1.3224 0.0000 35279.6558 -53346.8593 309.0984 -88626.5150 -53154.8380 308.5250 -12259.3668 -88.0785 454074.8830 27.2028 32.0019 SMD 3651700 -12.2837 -5.77953 -30.6864 0 0 -157.232 PRESSURE: 3651700 -11347.4 55.699 152.254 55.699 -11662.5 -374.593 153.157 -380.381 -13091.2 GPRESSURE: 3651700 859.825 -25.8468 -10.5985 10.8071 864.42 -290.973 31.3228 -301.768 -725.638 PRESSAVG: 3651700 727.256 -141.558 171.142 -141.558 350.215 -69.2807 171.529 -77.2485 -1081.27 GPRESSAVG: 3651700 728.096 -133.339 168.69 -128.379 347.487 -75.5943 172.064 -77.5275 -1088.49 ENERGY: 3651700 6344.1136 12223.0949 5055.9264 256.1411 -113881.7387 1412.6869 0.6510 0.0000 35224.0990 -53365.0257 308.6116 -88589.1247 -53174.0259 308.8889 -12033.6678 332.8690 454220.9633 -1.2653 -4.3030 SMD 3651800 -12.4456 -5.5106 -30.3516 0 0 -273.88 PRESSURE: 3651800 -11859 -112.16 142.36 -112.16 -12670.2 -238.552 145.701 -240.615 -14237.3 GPRESSURE: 3651800 357.474 -390.187 44.0749 -37.6652 229.567 -107.466 -43.6028 48.68 -1539.25 PRESSAVG: 3651800 711.002 -16.6874 155.059 -16.6874 365.389 -138.313 156.748 -143.957 -1000.9 GPRESSAVG: 3651800 707.623 -35.5075 149.223 -9.94893 370.085 -129.426 157.352 -142.442 -997.328 ENERGY: 3651800 6487.5372 12273.4326 4955.1479 242.5627 -113628.8115 1150.2799 0.6742 0.0000 35124.9085 -53394.2686 307.7426 -88519.1771 -53205.1004 308.7998 -12922.1625 -317.4042 454358.5046 25.1638 26.7935 SMD 3651900 -12.1945 -5.0579 -30.8996 0 0 -83.8602 PRESSURE: 3651900 -11459.7 292.164 583.363 292.164 -12039.3 -204.781 588.007 -195.202 -13490.7 GPRESSURE: 3651900 844.428 63.678 525.547 278.646 637.521 -53.0611 517.425 -218.205 -956.444 PRESSAVG: 3651900 746.766 -2.49248 187.861 -2.49248 357.085 -7.24018 191.88 -3.42011 -1140.61 GPRESSAVG: 3651900 749.795 0.302685 194.259 -13.2023 343.846 -20.0779 177.112 1.81047 -1147 ENERGY: 3651900 6371.3362 12211.9055 4983.9597 247.3105 -113462.0995 1061.1836 0.7735 0.0000 35181.8662 -53403.7643 308.2416 -88585.6305 -53217.2900 308.6912 -12329.9127 175.1686 454391.9402 -12.2512 -17.7869 SMD 3652000 -12.2114 -5.34675 -30.8854 0 0 -89.1293 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3652000 -11323.6 -299.765 441.304 -299.765 -11650.2 -482.187 443.493 -469.677 -13859.6 GPRESSURE: 3652000 1035.59 -409.356 90.1492 -371.9 306.892 -322.836 102.578 -339.892 -1508.73 PRESSAVG: 3652000 762.071 -58.5343 324.302 -58.5343 436.229 -165.157 327.17 -148.77 -1142.26 GPRESSAVG: 3652000 754.909 -59.3332 324.213 -49.5382 425.107 -157.698 332.513 -149.451 -1138.54 TIMING: 3652000 CPU: 54923.3, 0.0229221/step Wall: 54923.3, 0.0229221/step, 22.9667 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3652000 6438.8572 12162.2190 4963.8558 258.4150 -113360.4148 1069.2354 0.8757 0.0000 35121.4607 -53345.4960 307.7124 -88466.9567 -53167.2735 308.6217 -12277.7786 -55.4178 454503.6071 18.6794 13.8240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3652000 WRITING COORDINATES TO DCD FILE AT STEP 3652000 WRITING COORDINATES TO RESTART FILE AT STEP 3652000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3652000 FINISHED WRITING RESTART VELOCITIES SMD 3652100 -12.4079 -5.40481 -30.7319 0 0 -142.808 PRESSURE: 3652100 -11652 191.129 422.46 191.129 -11928.1 105.087 435.229 101.068 -13593.5 GPRESSURE: 3652100 304.345 223.085 153.168 21.109 -42.841 105.844 214.124 5.62518 -1587.48 PRESSAVG: 3652100 808.25 -52.1364 287.937 -52.1364 301.661 -36.7513 296.508 -33.4588 -1080.18 GPRESSAVG: 3652100 815.119 -48.6074 280.001 -50.6221 308.5 -46.8305 297.121 -37.6456 -1080.84 ENERGY: 3652100 6430.9784 12309.8981 4946.8782 261.1273 -113037.0100 703.9180 1.6816 0.0000 35020.7067 -53361.8217 306.8297 -88382.5284 -53173.1584 308.0601 -12391.2010 -441.9924 455764.8659 9.9090 14.2595 SMD 3652200 -12.255 -5.2222 -30.6873 0 0 -158.642 PRESSURE: 3652200 -11431.4 141.377 290.63 141.377 -11432 -122.01 308.904 -137.515 -13215.6 GPRESSURE: 3652200 644.874 230.112 132.407 149.437 648.782 -106.66 173.918 -109.341 -1214.76 PRESSAVG: 3652200 749.868 37.6165 134.98 37.6165 336.817 -56.5685 150.004 -67.3461 -1068.05 GPRESSAVG: 3652200 749.249 34.2253 140.835 37.397 350.7 -49.4955 155.062 -65.7569 -1065.96 ENERGY: 3652200 6305.5629 12184.8753 4980.0762 242.8693 -113887.9261 1450.7769 1.8634 0.0000 35342.5924 -53379.3096 309.6498 -88721.9021 -53185.7594 308.3144 -12026.3355 26.2973 454379.1459 6.2102 11.3312 SMD 3652300 -12.2299 -5.00937 -30.5265 0 0 -214.879 PRESSURE: 3652300 -11346.1 15.2948 187.76 15.2948 -11096.3 -77.1616 206.011 -83.7102 -13009.2 GPRESSURE: 3652300 943.81 -78.5519 249.433 -116.424 887.647 113.095 146.742 59.1597 -1055.85 PRESSAVG: 3652300 723.985 -93.1629 202.385 -93.1629 392.814 -29.1117 222.286 -38.8135 -1062.98 GPRESSAVG: 3652300 732.775 -88.262 199.725 -97.4564 385.352 -27.4876 229.467 -46.391 -1064.59 ENERGY: 3652300 6185.8053 12363.7355 4959.8571 223.6613 -113710.4658 1390.2177 1.7107 0.0000 35219.8297 -53365.6485 308.5742 -88585.4782 -53169.3277 308.6010 -11817.1753 258.5349 454657.2226 17.9408 17.8460 SMD 3652400 -12.2939 -4.88549 -30.3375 0 0 -280.86 PRESSURE: 3652400 -11824.4 -434.956 149.339 -434.956 -12040.6 101.353 163.428 91.619 -13413.1 GPRESSURE: 3652400 950.65 -391.826 93.1143 -357.37 576.7 32.8219 168.479 -37.6893 -988.397 PRESSAVG: 3652400 750.577 -139.792 109.385 -139.792 436.23 31.0005 125.567 21.6856 -1178.02 GPRESSAVG: 3652400 749.83 -145.922 116.865 -140.188 440.347 35.1187 122.512 23.3602 -1170.07 ENERGY: 3652400 6289.9775 12266.7075 4988.1933 234.0923 -113709.8492 1393.9702 0.9592 0.0000 35230.7446 -53305.2047 308.6699 -88535.9493 -53113.7860 309.0204 -12426.0214 179.6511 454141.3878 2.9290 6.7037 SMD 3652500 -12.1838 -4.63317 -30.2413 0 0 -314.651 PRESSURE: 3652500 -12226.4 -3.56515 2.16899 -3.56515 -11916 -439.122 12.1566 -442.498 -13719.1 GPRESSURE: 3652500 158.251 177.93 35.1411 53.1385 271.072 -439.206 64.8449 -279.213 -1348 PRESSAVG: 3652500 712.787 -85.0741 187.161 -85.0741 464.231 -60.7096 201.334 -65.3955 -1125.4 GPRESSAVG: 3652500 699.448 -87.8492 185.848 -73.75 460.672 -63.9136 193.764 -69.2404 -1135.4 ENERGY: 3652500 6293.7203 12409.0269 4971.4960 259.3146 -113491.0929 1196.7040 0.6660 0.0000 35088.2207 -53271.9444 307.4212 -88360.1651 -53082.4589 308.8481 -12620.4913 -306.2242 455414.7885 17.2054 8.2407 SMD 3652600 -12.3578 -4.51212 -30.4938 0 0 -227.26 PRESSURE: 3652600 -11346.7 -94.9022 294.29 -94.9022 -11996.1 51.5421 300.179 42.8861 -12985 GPRESSURE: 3652600 788.442 -61.1773 220.015 -1.50751 271.305 -137.044 52.7581 204.072 -795.159 PRESSAVG: 3652600 701.093 -47.2452 125.877 -47.2452 364.298 -83.0729 133.764 -89.1911 -1010.61 GPRESSAVG: 3652600 696.395 -33.2143 121.101 -57.6103 363.598 -91.3213 136.534 -77.5902 -1017.66 ENERGY: 3652600 6293.2856 12344.1776 4967.5988 245.8087 -113202.4413 1112.1966 1.2885 0.0000 35026.0581 -53212.0274 306.8765 -88238.0856 -53024.2132 308.0501 -12109.2515 88.1962 455453.4223 18.2604 14.1124 SMD 3652700 -12.3762 -4.65063 -30.519 0 0 -218.859 PRESSURE: 3652700 -11150.3 -3.23118 353.925 -3.23118 -12070.8 360.99 358.748 362.919 -12904.4 GPRESSURE: 3652700 939.725 95.5294 140.653 -54.1889 295.484 281.366 117.473 243.844 -975.206 PRESSAVG: 3652700 695.917 2.34818 29.013 2.34818 342.958 19.6381 35.5895 19.709 -1128.84 GPRESSAVG: 3652700 710.369 -7.10587 24.2587 5.48224 335.862 30.0311 33.7971 16.8082 -1127.01 ENERGY: 3652700 6400.9054 12225.8073 4984.9267 238.1727 -113469.4633 1160.6306 1.8998 0.0000 35316.8906 -53140.2303 309.4246 -88457.1210 -52957.6386 308.9709 -12041.8123 86.6676 454108.0035 -29.9869 -26.9277 SMD 3652800 -12.0397 -4.74706 -30.7704 0 0 -131.871 PRESSURE: 3652800 -10762.3 -134.194 176.933 -134.194 -11251.3 -83.203 179.245 -78.0312 -12862.7 GPRESSURE: 3652800 1186.21 63.7664 166.293 24.1242 629.8 -144.119 163.849 0.911616 -1038.65 PRESSAVG: 3652800 836.161 42.6499 125.923 42.6499 264.921 -45.3894 129.345 -42.0528 -1062.18 GPRESSAVG: 3652800 837.132 39.0773 131.289 28.5752 263.112 -51.6841 132.959 -41.3044 -1062.71 ENERGY: 3652800 6369.5546 12220.0200 4980.3962 233.0349 -113505.0566 1408.8294 1.4441 0.0000 35159.0438 -53132.7337 308.0417 -88291.7775 -52950.8787 309.5247 -11625.4229 259.1182 453178.3872 12.9668 12.5120 SMD 3652900 -12.2709 -4.55576 -31.0466 0 0 -36.262 PRESSURE: 3652900 -10938.8 59.2893 198.986 59.2893 -11724.2 172.811 209.321 173.377 -12375.5 GPRESSURE: 3652900 1195.1 -36.5467 144.046 166.748 751.305 -19.1151 87.7119 63.2964 -227.99 PRESSAVG: 3652900 731.729 -123.977 58.6692 -123.977 374.23 -111.849 66.4548 -107.612 -1107.02 GPRESSAVG: 3652900 726.444 -118.258 61.7817 -115.662 385.652 -103.372 67.5801 -111.284 -1099.6 ENERGY: 3652900 6417.9872 12123.8655 4953.1284 244.4067 -113899.7906 1570.0296 0.8560 0.0000 35501.0497 -53088.4674 311.0381 -88589.5171 -52906.0057 309.3890 -11679.4895 572.8064 452796.2033 -0.3547 4.1666 SMD 3653000 -11.8928 -5.11122 -31.0928 0 0 -20.5677 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3653000 -10948.3 -144.529 253.666 -144.529 -11283.7 -24.0683 260.081 -27.1936 -12855.5 GPRESSURE: 3653000 1151.02 -154.325 184.574 129.611 1043.22 -59.9853 52.066 -149.131 -654.801 PRESSAVG: 3653000 658.152 -17.887 36.8861 -17.887 217.957 -123.123 46.3636 -126.357 -976.192 GPRESSAVG: 3653000 662.798 -14.4791 39.3672 -18.13 221.448 -123.294 45.1539 -122.752 -973.731 TIMING: 3653000 CPU: 54946.1, 0.0228274/step Wall: 54946.1, 0.0228274/step, 22.8654 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3653000 6314.1723 12368.5318 5014.9664 248.1717 -113537.1230 1290.8688 0.3949 0.0000 35103.6777 -53196.3395 307.5566 -88300.0172 -53005.6367 309.2715 -11695.8440 513.1456 453107.1429 -33.3613 -29.8284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3653000 WRITING COORDINATES TO DCD FILE AT STEP 3653000 WRITING COORDINATES TO RESTART FILE AT STEP 3653000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3653000 FINISHED WRITING RESTART VELOCITIES SMD 3653100 -12.0478 -4.53167 -30.9077 0 0 -85.2007 PRESSURE: 3653100 -11377.8 -336.986 -158.924 -336.986 -12665.5 -327.442 -155.788 -341.163 -13510.8 GPRESSURE: 3653100 907.076 -420.832 -131.788 -217.049 34.5306 -270.988 116.882 -12.2324 -1275.07 PRESSAVG: 3653100 782.339 -52.8574 75.685 -52.8574 299.992 -187.812 80.5897 -192.278 -1067.44 GPRESSAVG: 3653100 778.908 -57.7901 68.6743 -52.9825 298.102 -187.436 81.0145 -187.992 -1070.38 ENERGY: 3653100 6369.9176 12369.8548 4986.2900 237.0048 -113564.4131 1216.4254 0.7388 0.0000 35130.1999 -53253.9818 307.7890 -88384.1817 -53070.7768 308.8113 -12518.0190 -111.1546 454183.2168 4.9645 2.2093 SMD 3653200 -12.6527 -4.9001 -30.6152 0 0 -187.176 PRESSURE: 3653200 -11914.9 50.4999 -41.1087 50.4999 -12119.8 -342.882 -37.0467 -344.306 -13295.1 GPRESSURE: 3653200 447.973 -30.3941 39.7613 32.8896 170.526 278.971 -37.0983 -108.69 -1204.12 PRESSAVG: 3653200 756.921 -122.212 64.5531 -122.212 337.669 -73.0483 67.9153 -84.4953 -977.708 GPRESSAVG: 3653200 750.912 -121.337 64.4869 -125.063 331.669 -81.3175 64.1001 -80.3486 -975.715 ENERGY: 3653200 6282.9410 12324.3937 4954.3514 259.5998 -113218.0645 975.5809 0.5584 0.0000 35150.3345 -53270.3047 307.9654 -88420.6392 -53075.8890 308.5500 -12443.2948 -195.2073 455676.5063 38.9610 35.6218 SMD 3653300 -12.706 -4.87786 -30.1779 0 0 -339.443 PRESSURE: 3653300 -11208.4 -146.58 580.502 -146.58 -11669 -73.3126 587 -80.13 -13083 GPRESSURE: 3653300 801.05 -141.232 336.405 -44.1347 502.875 362.19 302.419 180.561 -825.994 PRESSAVG: 3653300 698.55 -71.6731 202.395 -71.6731 228.9 -30.5114 208.205 -35.7715 -1020.62 GPRESSAVG: 3653300 710.076 -64.9848 199.268 -63.4807 226.912 -25.4987 206.545 -39.4007 -1022.45 ENERGY: 3653300 6368.5526 12289.6567 4944.7866 241.8015 -113667.9472 1365.4171 0.9132 0.0000 35182.7100 -53274.1094 308.2490 -88456.8194 -53088.8308 307.8822 -11986.8425 159.3103 455007.4189 -31.0579 -28.4876 SMD 3653400 -12.3373 -5.03254 -30.4997 0 0 -227.983 PRESSURE: 3653400 -11458.1 -23.9184 208.594 -23.9184 -11789.2 -259.295 219.516 -261.084 -12970.9 GPRESSURE: 3653400 521.442 37.2543 32.5768 -17.8602 338.945 -88.088 132.131 -39.2431 -1026.8 PRESSAVG: 3653400 760.833 -84.2205 144.828 -84.2205 199.288 -104.771 153.025 -108.004 -995.566 GPRESSAVG: 3653400 754.856 -90.3768 147.517 -89.2409 197.386 -104.12 159.768 -116.353 -990.122 ENERGY: 3653400 6421.9040 12175.5132 4999.7421 255.3207 -113274.2495 1062.5150 0.9599 0.0000 35091.0080 -53267.2867 307.4456 -88358.2947 -53086.2714 308.0033 -12072.7249 -55.4705 454942.8329 -11.8149 -12.6266 SMD 3653500 -12.0681 -4.65502 -30.6012 0 0 -193.098 PRESSURE: 3653500 -11118 -123.584 324.901 -123.584 -11438.5 -337.947 326.817 -346.971 -13176 GPRESSURE: 3653500 1137.13 -116.859 211.155 -180.116 725.442 -255.304 323.016 -181.988 -849.231 PRESSAVG: 3653500 734.597 -71.6063 201.857 -71.6063 249.328 -75.9606 209.654 -82.3464 -1019.79 GPRESSAVG: 3653500 735.458 -77.7926 209.247 -62.8704 257.604 -78.7364 202.42 -88.9907 -1028.44 ENERGY: 3653500 6353.4917 12196.0329 4978.5479 244.9515 -113535.1383 1319.2282 0.6924 0.0000 35116.3314 -53325.8624 307.6675 -88442.1938 -53142.1460 308.4087 -11910.8403 337.7792 454526.2805 -11.9561 -11.7913 SMD 3653600 -12.2092 -4.53066 -30.5 0 0 -228.59 PRESSURE: 3653600 -11425 -13.8423 -232.259 -13.8423 -11928.1 -182.163 -232.831 -200.354 -12969.4 GPRESSURE: 3653600 761.568 -128.016 -29.811 8.5389 232.573 -82.7044 -11.9583 -108.802 -754.142 PRESSAVG: 3653600 794.36 1.95032 185.036 1.95032 376.021 -69.1811 186.328 -84.042 -1092.5 GPRESSAVG: 3653600 799.947 5.67624 180.977 0.0268293 376.802 -63.0971 185.427 -80.7314 -1094.21 ENERGY: 3653600 6375.5882 12201.5190 4981.7404 252.3432 -113346.9890 1029.5547 1.2924 0.0000 35198.3141 -53306.6371 308.3857 -88504.9511 -53122.4096 308.3265 -12107.4853 79.9997 454260.5474 25.9613 27.5137 SMD 3653700 -11.7555 -4.81233 -30.4839 0 0 -234.52 PRESSURE: 3653700 -12128.9 -77.3845 145.959 -77.3845 -12909 -17.3061 156.155 -28.6076 -13975.2 GPRESSURE: 3653700 545.172 170.209 213.175 -32.0912 -368.413 -216.777 14.9098 -86.8021 -1435.19 PRESSAVG: 3653700 859.727 -83.7749 124.119 -83.7749 252.562 -130.583 127.805 -143.724 -1075.62 GPRESSAVG: 3653700 861.285 -78.7794 119.259 -89.9028 248.563 -135.391 136.659 -127.321 -1069.37 ENERGY: 3653700 6375.5479 12271.8692 4989.1917 263.9205 -113600.2950 1201.4345 1.5059 0.0000 35215.4744 -53281.3510 308.5361 -88496.8254 -53094.7563 308.5656 -13004.3476 -419.4757 453856.5333 12.2228 13.4927 SMD 3653800 -11.7152 -4.59336 -30.5354 0 0 -216.982 PRESSURE: 3653800 -11661.5 32.0789 141.141 32.0789 -12559.8 -12.0868 148.487 -21.3933 -13517.7 GPRESSURE: 3653800 1017.41 10.1912 3.6189 53.9153 265.63 -229.249 113.189 -168.154 -1141.47 PRESSAVG: 3653800 799.683 11.7725 231.726 11.7725 289.308 -159.874 242.396 -169.579 -1034.26 GPRESSAVG: 3653800 794.108 6.57406 228.434 19.5522 284.801 -151.037 238.649 -186.806 -1035.66 ENERGY: 3653800 6384.0996 12331.3119 4941.3368 248.0529 -113492.9093 1093.6118 1.1354 0.0000 35250.7774 -53242.5836 308.8454 -88493.3610 -53059.9272 309.0704 -12579.6560 47.1887 453667.9899 18.2422 14.4167 SMD 3653900 -11.7683 -5.11415 -30.6174 0 0 -188.837 PRESSURE: 3653900 -11030.2 -184.3 271.078 -184.3 -11862.7 -413.627 278.11 -429.695 -12805.6 GPRESSURE: 3653900 1171.17 -106.285 -3.25816 -12.3287 571.678 -243.942 148.561 -510.453 -428.799 PRESSAVG: 3653900 834.473 -54.4135 106.522 -54.4135 243.88 -151.439 114.944 -163.842 -975.998 GPRESSAVG: 3653900 833.762 -61.8868 115.238 -68.883 242.838 -162.906 117.657 -156.482 -980.299 ENERGY: 3653900 6320.3441 12267.4384 5002.7763 262.7124 -113561.5888 1322.5986 1.2129 0.0000 35196.2803 -53188.2258 308.3679 -88384.5061 -53002.6659 308.2287 -11899.4782 438.0154 453801.9955 34.1183 32.1001 SMD 3654000 -12.0425 -4.92724 -30.521 0 0 -222.676 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3654000 -11302.1 171.175 296.001 171.175 -12565.9 -432.302 307.628 -442.918 -13894.3 GPRESSURE: 3654000 651.915 27.5837 -54.4727 169.582 -111.405 -368.915 175.272 -326.243 -1227.73 PRESSAVG: 3654000 795.638 21.1578 166.617 21.1578 273.712 -146.125 175.759 -159.319 -1054.56 GPRESSAVG: 3654000 790.19 25.7368 151.153 25.3111 273.592 -138.277 174.363 -151.874 -1042.59 TIMING: 3654000 CPU: 54969, 0.0228983/step Wall: 54969, 0.0228983/step, 22.9301 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3654000 6332.4767 12350.8419 4940.7074 233.9546 -113351.8574 1146.4866 0.9634 0.0000 35101.2687 -53245.1582 307.5355 -88346.4269 -53056.7670 309.1768 -12587.4093 -229.0726 454577.2421 4.9291 7.0642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3654000 WRITING COORDINATES TO DCD FILE AT STEP 3654000 WRITING COORDINATES TO RESTART FILE AT STEP 3654000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3654000 FINISHED WRITING RESTART VELOCITIES SMD 3654100 -12.0432 -4.92186 -30.1159 0 0 -363.741 PRESSURE: 3654100 -11757.4 23.6424 73.8477 23.6424 -12288.6 186.582 88.0049 176.667 -13928.3 GPRESSURE: 3654100 248.726 -88.5389 151.833 -86.0719 -257.196 260.746 261.53 104.291 -1749.74 PRESSAVG: 3654100 873.433 -8.19628 179.907 -8.19628 362.596 32.3049 192.571 21.1585 -1077.93 GPRESSAVG: 3654100 875.156 -6.6659 197.796 -6.19104 360.689 29.694 192.087 18.2865 -1083.15 ENERGY: 3654100 6367.3161 12238.6683 4976.2333 243.7615 -113303.8927 944.1985 1.4280 0.0000 35194.6612 -53337.6257 308.3537 -88532.2869 -53156.7446 309.1064 -12658.0815 -586.0685 455665.6133 52.6995 50.8970 SMD 3654200 -12.2718 -4.57136 -30.3297 0 0 -289.841 PRESSURE: 3654200 -10660.4 207.211 311.36 207.211 -11770 -95.3922 321.396 -107.112 -13029.5 GPRESSURE: 3654200 1156.44 108.147 127.784 105.48 601.171 -18.3309 282.379 -61.5702 -910.317 PRESSAVG: 3654200 678.727 15.2973 187.297 15.2973 188.801 45.9492 201.039 32.5354 -1011.49 GPRESSAVG: 3654200 680.928 12.4859 179.061 8.9345 195.424 34.996 204.773 29.7368 -1016.48 ENERGY: 3654200 6377.3177 12335.4013 4927.5201 233.9594 -113283.0113 1032.5570 1.0701 0.0000 35031.7943 -53343.3914 306.9268 -88375.1857 -53158.3931 308.3760 -11819.9793 282.4319 454735.0830 -47.9867 -46.7095 SMD 3654300 -11.9643 -4.29892 -31.0683 0 0 -33.594 PRESSURE: 3654300 -11805.2 -29.8131 67.9451 -29.8131 -12285.5 73.713 77.4661 56.5681 -13754.4 GPRESSURE: 3654300 375.859 -31.6691 -38.0556 -132.719 222.963 213.73 74.1964 215.046 -1257.21 PRESSAVG: 3654300 703.519 -16.4727 146.475 -16.4727 283.394 18.5425 154.571 1.94917 -1003.9 GPRESSAVG: 3654300 715.872 -16.6995 151.902 -2.93487 284.088 30.8433 137.276 8.23464 -997.981 ENERGY: 3654300 6465.7201 12184.8927 5004.6715 240.4792 -113483.8151 1138.4595 2.1175 0.0000 35063.3776 -53384.0970 307.2035 -88447.4746 -53193.0858 307.6069 -12615.0477 -219.4636 453830.1334 -5.6627 0.6596 SMD 3654400 -11.6612 -4.48937 -31.272 0 -0 36.83 PRESSURE: 3654400 -11441.6 177.269 241.039 177.269 -11750.8 -163.418 250.909 -187.301 -13618 GPRESSURE: 3654400 858.004 186.921 23.1028 162.668 501.917 -144.677 340.547 -180 -1270.37 PRESSAVG: 3654400 622.697 -31.295 177.546 -31.295 294.625 -78.3742 187.759 -98.9585 -891.203 GPRESSAVG: 3654400 620.504 -30.8649 166.047 -26.6484 296.972 -82.8527 199.478 -102.605 -895.116 ENERGY: 3654400 6438.3400 12320.4445 4949.4710 244.9678 -113630.5509 1087.7515 2.4380 0.0000 35243.6880 -53343.4501 308.7833 -88587.1381 -53168.3670 308.1276 -12270.1612 29.8495 453372.6290 8.7064 7.4533 SMD 3654500 -11.9002 -5.00435 -30.9078 0 0 -90.038 PRESSURE: 3654500 -12253.5 241.315 48.9672 241.315 -11875.5 -403.999 55.6936 -434.19 -12995.6 GPRESSURE: 3654500 417.875 40.1326 82.1597 238.109 309.606 -305.179 17.7365 -326.895 -1038.4 PRESSAVG: 3654500 642.382 57.4734 267.554 57.4734 309.444 -109.659 276.384 -134.961 -1020 GPRESSAVG: 3654500 643.117 62.2514 277.507 44.8417 297.595 -108.362 273.924 -142.625 -1025.39 ENERGY: 3654500 6357.4341 12335.2563 4959.4309 240.2686 -113618.9978 1326.9311 2.2063 0.0000 35027.4422 -53370.0284 306.8887 -88397.4706 -53178.1650 307.8331 -12374.8500 -103.6396 454742.6314 -22.7260 -28.2255 SMD 3654600 -11.9786 -4.88524 -30.8431 0 0 -112.872 PRESSURE: 3654600 -11974.8 -137.226 -100.712 -137.226 -12210 -119.96 -92.4032 -143.19 -13511.6 GPRESSURE: 3654600 395.556 -128.674 -63.0826 10.5426 61.6887 -119.48 -79.7234 -33.1197 -1208.48 PRESSAVG: 3654600 719.102 -19.5079 210.751 -19.5079 323.902 -99.1244 219.878 -124.837 -960.092 GPRESSAVG: 3654600 704.494 -29.9755 213.049 -16.126 326.397 -103.868 210.673 -120.723 -952.109 ENERGY: 3654600 6396.6883 12291.2267 5008.4851 225.2782 -113409.3866 1181.3194 1.6227 0.0000 35004.3137 -53300.4526 306.6860 -88304.7663 -53110.6327 307.9001 -12565.4833 -250.4106 454539.8413 27.6373 26.2606 SMD 3654700 -12.2806 -4.71013 -30.3425 0 0 -287.12 PRESSURE: 3654700 -11555.6 95.7467 337.67 95.7467 -11871.1 -261.738 351.36 -287.239 -12922.9 GPRESSURE: 3654700 788.58 59.2136 264.899 -112.782 482.632 -127.807 256.154 94.6988 -596.244 PRESSAVG: 3654700 748.538 -31.548 163.001 -31.548 289.981 -121.546 173.094 -148.992 -853.302 GPRESSAVG: 3654700 750.808 -23.8563 155.544 -32.2582 295.119 -117.366 175.677 -148.334 -858.693 ENERGY: 3654700 6354.4582 12357.7028 4974.6305 253.0335 -113674.1892 1332.9000 2.4554 0.0000 35051.7922 -53347.2168 307.1020 -88399.0090 -53157.6885 308.6517 -12116.5380 224.9892 454414.3417 61.7387 62.4114 SMD 3654800 -12.6496 -4.61884 -29.8141 0 0 -471.022 PRESSURE: 3654800 -11281.5 20.1483 140.17 20.1483 -12140.9 -253.502 156.432 -285.742 -12708.8 GPRESSURE: 3654800 911.59 -11.9552 200.886 103.741 259.006 64.0433 88.709 -89.0267 -504.082 PRESSAVG: 3654800 678.186 -17.292 326.897 -17.292 231.023 -72.324 341.85 -101.303 -951.705 GPRESSAVG: 3654800 676.189 -13.0305 327.503 -15.933 221.396 -69.8761 353.103 -99.6859 -943.366 ENERGY: 3654800 6376.5207 12279.8034 4993.8318 242.6132 -113819.9510 1509.2737 2.8907 0.0000 35128.0459 -53286.9716 307.7701 -88415.0175 -53101.9891 308.2227 -12043.7498 222.1714 454958.2329 -14.1654 -15.2602 SMD 3654900 -12.4588 -4.50384 -30.761 0 0 -142.418 PRESSURE: 3654900 -11414.8 -159.966 374.474 -159.966 -11957.7 87.876 390.033 62.5544 -13476.3 GPRESSURE: 3654900 550.94 -205.852 -16.08 -270.668 332.657 -47.2572 150.004 -57.1292 -1268.5 PRESSAVG: 3654900 686.587 -5.22868 184.508 -5.22868 167.316 -143.742 200.442 -172.488 -964.699 GPRESSAVG: 3654900 682.491 -8.64653 182.226 -9.53001 172.243 -153.58 197.658 -182.139 -967.968 ENERGY: 3654900 6341.6845 12304.7393 4958.8530 256.3332 -113460.3320 1303.3734 2.8830 0.0000 35023.8149 -53268.6507 306.8569 -88292.4656 -53086.7868 308.4175 -12282.9376 -128.3020 456105.9377 -36.9319 -37.7446 SMD 3655000 -12.0122 -4.79443 -30.9929 0 0 -62.2095 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3655000 -10719.1 -253.943 447.237 -253.943 -12286.7 31.5939 454.121 9.4407 -12751.5 GPRESSURE: 3655000 967.958 -320.609 295.413 -343.062 -209.378 93.4613 379.607 189.866 -754.289 PRESSAVG: 3655000 769.93 -100.315 252.921 -100.315 313.406 -63.2882 263.66 -87.8454 -1070.72 GPRESSAVG: 3655000 772.234 -98.7097 256.742 -98.3724 320.23 -67.0072 260.594 -84.2362 -1070.88 TIMING: 3655000 CPU: 54992, 0.0229573/step Wall: 54992, 0.0229573/step, 22.9828 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3655000 6582.3677 12184.1626 4971.3593 231.9578 -113580.5979 1278.8659 1.9981 0.0000 35044.9506 -53284.9359 307.0421 -88329.8865 -53110.4513 307.9055 -11919.1286 1.4300 455694.8569 4.2039 7.1930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3655000 WRITING COORDINATES TO DCD FILE AT STEP 3655000 WRITING COORDINATES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART VELOCITIES SMD 3655100 -12.6903 -4.87698 -30.495 0 0 -235.518 PRESSURE: 3655100 -11843.8 -252.363 408.687 -252.363 -12126.8 -640.717 414.592 -665.067 -13411.4 GPRESSURE: 3655100 350.158 -240.451 351.03 -327.545 -135.605 -256.935 303.498 -526.572 -1174.28 PRESSAVG: 3655100 822.466 8.56586 153.172 8.56586 169.347 -191.357 159.674 -212.173 -980.033 GPRESSAVG: 3655100 837.897 6.67091 161.756 9.14533 165.446 -185.581 162.239 -211.562 -985.157 ENERGY: 3655100 6432.3743 12299.1174 4956.5804 243.3986 -113711.6314 1350.7544 2.1189 0.0000 35170.9225 -53256.3648 308.1457 -88427.2874 -53069.7523 308.8073 -12460.6514 -319.9102 455620.0382 3.9264 6.0623 SMD 3655200 -12.7628 -5.09144 -29.8024 0 0 -476.491 PRESSURE: 3655200 -11061.1 122.968 315.47 122.968 -11863 38.6307 325.124 12.1241 -13402.3 GPRESSURE: 3655200 1006.62 15.6636 202.71 163.678 433.101 175.557 222.468 52.0656 -954.32 PRESSAVG: 3655200 879.775 -81.6931 97.3139 -81.6931 254.047 -253.229 104.152 -282.261 -1078.41 GPRESSAVG: 3655200 873.534 -69.1443 94.652 -82.5985 263.073 -243.457 109.374 -287.068 -1071.95 ENERGY: 3655200 6358.1831 12165.7412 4947.8718 267.5479 -113562.5036 1277.7756 2.8645 0.0000 35146.3191 -53396.2004 307.9302 -88542.5195 -53208.6879 308.8814 -12108.7943 161.8008 455300.8278 18.4696 21.5530 LDB: ============= START OF LOAD BALANCING ============== 55004.2 LDB: ============== END OF LOAD BALANCING =============== 55004.2 SMD 3655300 -12.8157 -4.71742 -30.6016 0 0 -199.2 PRESSURE: 3655300 -11883.9 -405.716 126.77 -405.716 -12661.9 73.5833 138.066 47.6755 -13802 GPRESSURE: 3655300 507.161 -214.275 51.8161 -132.78 55.8708 58.8211 -92.903 38.7461 -1410.73 PRESSAVG: 3655300 917.913 -155.231 47.7943 -155.231 127.025 -196.563 58.9569 -221.983 -1008.25 GPRESSAVG: 3655300 917.66 -161.643 52.7838 -159.808 124.01 -203.017 56.1839 -224.141 -1012.5 ENERGY: 3655300 6416.8986 12278.0892 5016.7257 253.1463 -113627.2686 1228.6481 3.1432 0.0000 35078.1854 -53352.4322 307.3332 -88430.6176 -53165.7878 307.9619 -12782.6087 -282.5664 455091.7808 12.2281 9.7224 LDB: ============= START OF LOAD BALANCING ============== 55006.5 LDB: TIME 55006.5 LOAD: AVG 1.50956 MAX 1.53703 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22753 LDB: TIME 55006.5 LOAD: AVG 1.50956 MAX 1.53703 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22753 LDB: ============== END OF LOAD BALANCING =============== 55006.5 SMD 3655400 -12.2807 -5.18589 -30.8324 0 0 -119.36 PRESSURE: 3655400 -12176.4 -222.904 14.5296 -222.904 -12345.4 -231.086 25.7332 -237.252 -13834.3 GPRESSURE: 3655400 414.564 -274.125 40.5847 -200.332 501.824 -173.395 -125.473 -148.241 -1306.22 PRESSAVG: 3655400 835.114 31.2753 25.7108 31.2753 240.488 -146.408 35.4239 -157.208 -1075.03 GPRESSAVG: 3655400 832.629 29.5422 22.3931 29.977 231.089 -151.337 38.6855 -141.413 -1069.78 ENERGY: 3655400 6510.2919 12258.6712 4984.7717 241.6309 -113894.2239 1457.5386 2.1709 0.0000 35073.1391 -53366.0097 307.2890 -88439.1488 -53174.5121 308.2957 -12785.3707 -129.9455 455316.7544 0.1901 -2.0222 SMD 3655500 -12.52 -5.15869 -30.649 0 0 -183.424 PRESSURE: 3655500 -11173.5 -59.5044 -223.213 -59.5044 -11795.6 -390.178 -215.899 -397.102 -13545.6 GPRESSURE: 3655500 1002.72 -80.0623 -14.1399 -25.0826 626.828 -141.624 -13.9326 -78.8474 -1171.82 PRESSAVG: 3655500 840.758 -127.396 71.0161 -127.396 320.835 -87.8721 80.2566 -92.4576 -1131.15 GPRESSAVG: 3655500 839.725 -130.538 69.7679 -117.11 321.184 -85.9524 86.3899 -97.5068 -1136.9 ENERGY: 3655500 6342.3280 12251.2822 4999.1429 236.4422 -113577.3289 1282.7169 2.1447 0.0000 35059.7855 -53403.4863 307.1720 -88463.2718 -53216.7111 308.5190 -12171.6087 152.5761 455726.5081 10.1466 8.0044 SMD 3655600 -12.5927 -5.12693 -30.4091 0 0 -267.114 PRESSURE: 3655600 -11542 -113.658 -148.823 -113.658 -11904.7 -293.309 -149.258 -319.946 -13515.6 GPRESSURE: 3655600 627.026 -161.979 100.027 -62.2211 397.138 -136.483 2.87567 -290.432 -1081.68 PRESSAVG: 3655600 815.941 -92.3942 -4.08167 -92.3942 248.693 -126.898 0.523705 -142.955 -1035.56 GPRESSAVG: 3655600 816.915 -84.2733 -3.27472 -92.8465 245.109 -125.368 -13.8503 -140.921 -1040.82 ENERGY: 3655600 6302.5307 12212.0202 5019.5944 265.3529 -113718.9255 1414.7713 1.6120 0.0000 35045.1882 -53457.8558 307.0441 -88503.0441 -53271.4494 308.0806 -12320.7896 -19.1713 454976.5759 9.6915 7.0667 SMD 3655700 -12.2248 -5.44802 -30.5694 0 0 -211.77 PRESSURE: 3655700 -11766.5 -331.168 -350.852 -331.168 -12224.3 -94.8681 -344.044 -116.966 -13269.9 GPRESSURE: 3655700 731.7 -211.877 -115.918 -284.035 54.5132 13.5581 -98.7015 -122.318 -1277.98 PRESSAVG: 3655700 740.907 -56.0696 30.3166 -56.0696 271.805 -73.991 33.036 -95.8155 -1014.39 GPRESSAVG: 3655700 736.463 -58.2081 21.8815 -68.5184 279.706 -62.936 44.7941 -101.271 -1012.1 ENERGY: 3655700 6450.0128 12341.9116 4955.9906 245.8784 -113550.3044 1143.8510 1.7417 0.0000 35006.1943 -53404.7240 306.7025 -88410.9183 -53219.9581 307.6618 -12420.2235 -163.9230 455127.4652 -0.5581 1.3558 SMD 3655800 -12.5121 -5.40436 -30.6783 0 0 -174.271 PRESSURE: 3655800 -12156 -49.209 -86.5526 -49.209 -11359 -372.004 -76.8704 -398.659 -13137.5 GPRESSURE: 3655800 278.533 -124.479 160.853 -47.6096 455.531 -51.367 39.5218 -406.991 -1296.02 PRESSAVG: 3655800 634.59 -57.8956 -50.2778 -57.8956 294.618 -26.4762 -40.1892 -49.2765 -898.651 GPRESSAVG: 3655800 641.278 -57.3086 -41.5012 -54.2697 288.787 -30.0903 -47.9342 -48.186 -900.05 ENERGY: 3655800 6385.5600 12171.0985 5022.6953 226.4496 -113491.4014 1250.9114 2.6657 0.0000 35096.3128 -53335.7081 307.4921 -88432.0209 -53149.0242 308.5727 -12217.4840 -187.3176 454888.3099 10.1856 10.0052 SMD 3655900 -12.6173 -5.59112 -30.5604 0 0 -215.6 PRESSURE: 3655900 -12061.5 81.7698 -64.5553 81.7698 -11228.3 -269.628 -60.4648 -295.269 -13086.7 GPRESSURE: 3655900 687.508 113.215 -78.3483 -66.8385 683.928 -230.65 -29.4093 -160.562 -1004.18 PRESSAVG: 3655900 633.346 -85.5651 6.57498 -85.5651 324.493 -72.9271 16.953 -97.7563 -980.14 GPRESSAVG: 3655900 637.662 -93.2433 9.12239 -84.2442 326.593 -78.5972 20.1383 -91.3113 -977.616 ENERGY: 3655900 6342.4545 12096.5767 5005.7520 241.7231 -113535.2755 1271.8000 1.9211 0.0000 35170.2401 -53404.8079 308.1398 -88575.0480 -53212.4677 308.2835 -12125.5200 122.4181 455210.3388 -7.4336 -4.4537 SMD 3656000 -12.1036 -5.3539 -30.6014 0 0 -201.703 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3656000 -11504.2 -50.4207 -12.6688 -50.4207 -11892.2 -133.257 -6.98033 -159.894 -13540.6 GPRESSURE: 3656000 806.539 232.721 -62.9415 85.2153 433.338 -72.5862 -86.7465 -164.496 -1258.19 PRESSAVG: 3656000 666.875 -145.997 13.3041 -145.997 270.547 16.0465 16.7827 -13.9528 -990.881 GPRESSAVG: 3656000 656.675 -141.672 7.18477 -141.063 268.935 16.2707 25.3305 -16.352 -985.087 TIMING: 3656000 CPU: 55014.9, 0.0229277/step Wall: 55014.9, 0.0229277/step, 22.9469 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3656000 6516.8554 12200.6345 4984.5311 238.3471 -113679.1482 1406.5966 1.8406 0.0000 34893.1440 -53437.1990 305.7120 -88330.3430 -53256.2602 307.9250 -12312.3442 -6.1052 455563.0127 -17.8194 -19.8257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3656000 WRITING COORDINATES TO DCD FILE AT STEP 3656000 WRITING COORDINATES TO RESTART FILE AT STEP 3656000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3656000 FINISHED WRITING RESTART VELOCITIES SMD 3656100 -12.1766 -5.73412 -30.7209 0 0 -160.514 PRESSURE: 3656100 -11332.9 171.622 -14.4366 171.622 -11686.3 2.72144 -9.80355 -28.8467 -13412.9 GPRESSURE: 3656100 708.518 132.956 -2.62449 -8.92388 309.68 149.843 19.079 64.1175 -1190.17 PRESSAVG: 3656100 735.1 -128.048 3.15238 -128.048 391.341 -30.9545 7.30361 -61.0828 -1080.27 GPRESSAVG: 3656100 735.488 -123.399 7.0334 -130.423 396.965 -23.4407 -0.0999724 -63.1959 -1092.35 ENERGY: 3656100 6375.5197 12106.4821 4950.0545 251.8802 -113539.8047 1267.3469 2.2483 0.0000 35042.4026 -53543.8704 307.0197 -88586.2730 -53359.8412 307.1111 -12144.0363 -57.3230 456234.9065 15.3889 13.3668 SMD 3656200 -12.25 -5.38969 -30.8711 0 0 -108.711 PRESSURE: 3656200 -12036.2 -286.371 -77.1607 -286.371 -12044.6 250.333 -66.8882 226.418 -13394.5 GPRESSURE: 3656200 234.108 -219.747 63.8501 -404.574 116.256 224.016 -143.754 274.724 -1214.33 PRESSAVG: 3656200 740.708 -99.2611 68.8754 -99.2611 363.534 -5.53961 75.4657 -33.14 -1112.64 GPRESSAVG: 3656200 746.488 -113.461 59.6149 -88.882 363.763 -11.7103 76.3755 -38.3774 -1103.49 ENERGY: 3656200 6400.7863 12132.9724 4966.9049 249.0250 -113568.9453 1126.8913 2.2093 0.0000 35088.6003 -53601.5558 307.4245 -88690.1562 -53411.2002 306.9726 -12491.7489 -287.9891 456068.0408 -2.7977 2.2531 SMD 3656300 -12.2496 -5.50851 -30.4504 0 0 -255.211 PRESSURE: 3656300 -11833.1 -482.643 -34.2524 -482.643 -11946.1 -195.418 -26.3601 -222.026 -12689.1 GPRESSURE: 3656300 350.762 -166.683 -1.12479 -105.295 145.233 179.3 -17.4805 -195.384 -759.71 PRESSAVG: 3656300 630.104 -70.7359 58.0589 -70.7359 192.717 100.6 68.343 75.176 -822.91 GPRESSAVG: 3656300 636.101 -62.1796 68.9905 -87.9116 199.621 100.654 59.6399 76.1081 -832.321 ENERGY: 3656300 6404.4604 12227.7072 5002.8147 254.5079 -113827.2674 1288.5364 1.8458 0.0000 34986.4578 -53660.9372 306.5296 -88647.3950 -53475.2404 307.3631 -12156.0964 -87.9050 455976.4340 -0.0298 1.1336 SMD 3656400 -12.4285 -5.63259 -30.2426 0 0 -327.749 PRESSURE: 3656400 -11298 -320.102 229.49 -320.102 -12038.4 165.774 239.616 141.866 -12785 GPRESSURE: 3656400 856.315 46.6922 253.78 -5.8003 495.974 244.808 236.005 83.3533 -905.099 PRESSAVG: 3656400 702.704 -144.739 121.524 -144.739 304.336 60.1263 130.725 29.7711 -998.357 GPRESSAVG: 3656400 692.456 -139.986 113.685 -139.691 303.897 59.1935 133.92 36.6652 -996.574 ENERGY: 3656400 6410.9075 12198.9642 4935.2747 252.5900 -113514.2901 1199.8506 1.7430 0.0000 34937.6746 -53577.2856 306.1022 -88514.9602 -53387.4913 307.5659 -12040.4776 149.0633 455584.6705 2.8943 -0.0741 SMD 3656500 -12.0984 -5.6376 -30.3804 0 0 -280.215 PRESSURE: 3656500 -11712.8 68.3493 43.8417 68.3493 -12506.8 -287.776 47.8725 -314.342 -12910.6 GPRESSURE: 3656500 493.626 6.88624 7.25901 191.777 160.265 -179.573 132.484 -185.598 -876.168 PRESSAVG: 3656500 696.662 -113.692 169.427 -113.692 207.765 71.5229 175.427 46.6482 -957.512 GPRESSAVG: 3656500 700.954 -127.56 170.482 -102.104 208.198 77.4727 175.23 46.7975 -954.657 ENERGY: 3656500 6299.0665 12249.4091 4945.7368 233.3575 -113416.7535 1220.1523 2.2109 0.0000 34920.1293 -53546.6912 305.9485 -88466.8204 -53369.6158 306.8240 -12376.7330 -74.0924 455639.1030 -17.6949 -15.1685 SMD 3656600 -12.1308 -5.34956 -30.7938 0 0 -136.941 PRESSURE: 3656600 -11598.5 -419.23 101.608 -419.23 -11808.8 -133.738 106.403 -157.946 -12745.6 GPRESSURE: 3656600 988.211 -205.78 123.798 -208.129 797.449 -16.4767 -21.6402 -36.7055 -530.864 PRESSAVG: 3656600 522.142 -0.0690521 131.942 -0.069052 325.814 78.845 137.015 54.1527 -931.536 GPRESSAVG: 3656600 526.49 21.4934 138.835 -8.0216 321.315 71.5264 137.217 56.4024 -927.887 ENERGY: 3656600 6311.6264 12162.1427 5020.0636 242.1865 -113674.3404 1410.6366 1.8882 0.0000 34960.6242 -53565.1722 306.3032 -88525.7964 -53384.3676 307.2029 -12050.9706 418.2655 455375.3021 -27.8601 -26.6943 SMD 3656700 -11.9677 -5.5093 -30.656 0 0 -185.167 PRESSURE: 3656700 -12288.7 -354.052 33.9221 -354.052 -12532.2 -48.9146 44.6599 -70.159 -13250.7 GPRESSURE: 3656700 344.27 -184.915 183.747 -271.202 127.777 85.3331 58.4817 177.411 -1175.6 PRESSAVG: 3656700 654.328 -44.6171 106.384 -44.6171 356.752 101.929 112.483 79.7939 -869.857 GPRESSAVG: 3656700 653.616 -51.3386 112.362 -59.9052 354.368 110.961 100.625 79.0166 -876.18 ENERGY: 3656700 6520.3277 12246.1068 4980.7591 249.5455 -113869.4987 1333.5985 3.3091 0.0000 35055.2037 -53480.6483 307.1319 -88535.8521 -53299.3100 308.4204 -12690.5268 -234.5167 456303.0336 47.0742 43.9346 SMD 3656800 -12.3427 -5.31095 -30.6006 0 0 -204.739 PRESSURE: 3656800 -11787.5 145.907 -73.0693 145.907 -12176.3 284.883 -58.7584 269.999 -13650.6 GPRESSURE: 3656800 543.389 290.548 158.356 154.868 215.411 330.538 211.149 150.321 -1413.55 PRESSAVG: 3656800 557.683 -129.318 90.3959 -129.318 233.131 132.691 100.785 114.787 -801.758 GPRESSAVG: 3656800 559.624 -134.719 86.3381 -106.871 234.944 122.994 116.108 116.994 -799.167 ENERGY: 3656800 6443.9384 12130.0430 4921.5330 268.6080 -113737.2678 1371.8182 2.0135 0.0000 35151.8393 -53447.4744 307.9786 -88599.3136 -53263.6580 307.5628 -12538.1070 -218.2489 457616.0432 -3.6480 -1.5331 SMD 3656900 -12.2828 -5.40199 -30.6971 0 0 -171.582 PRESSURE: 3656900 -11806 -376.822 374.517 -376.822 -11936.8 379.858 385.826 358.804 -13093.5 GPRESSURE: 3656900 389.473 -260.267 289.92 -245.386 159.888 289.416 322.805 99.81 -1197.76 PRESSAVG: 3656900 670.541 24.5943 66.2161 24.5943 330.852 108.145 76.7867 87.4739 -948.999 GPRESSAVG: 3656900 662.684 27.1752 48.8902 14.23 327.028 102.086 69.2084 84.8576 -945.15 ENERGY: 3656900 6397.1833 12258.3224 4980.9203 245.4402 -113603.0968 1281.2709 1.9007 0.0000 35105.9496 -53332.1094 307.5765 -88438.0590 -53144.8367 308.1591 -12278.7584 -216.1339 457203.8680 17.4648 14.8542 SMD 3657000 -12.0959 -5.58551 -30.6737 0 0 -180.069 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3657000 -11486.8 -174.805 -97.499 -174.805 -11743.1 370.4 -89.7982 354.923 -13542.9 GPRESSURE: 3657000 558.177 -3.04645 -100.991 -3.99202 318.437 253.021 14.8869 113.931 -1427.97 PRESSAVG: 3657000 679.347 -79.4979 126.172 -79.4979 236.645 -34.342 134.72 -52.0644 -985.544 GPRESSAVG: 3657000 680.434 -74.5661 133.544 -81.4052 232.85 -26.593 132.856 -54.598 -987.656 TIMING: 3657000 CPU: 55037.8, 0.0229178/step Wall: 55037.8, 0.0229178/step, 22.9305 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3657000 6406.8574 12259.4230 4975.5272 254.6452 -113427.6951 1259.9156 1.4273 0.0000 34985.0210 -53284.8786 306.5170 -88269.8996 -53104.3016 308.6053 -12257.6066 -183.7845 457438.1561 -23.1839 -24.7907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3657000 WRITING COORDINATES TO DCD FILE AT STEP 3657000 WRITING COORDINATES TO RESTART FILE AT STEP 3657000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3657000 FINISHED WRITING RESTART VELOCITIES SMD 3657100 -12.0516 -5.90988 -30.9151 0 0 -96.5468 PRESSURE: 3657100 -11139.6 -87.9852 225.949 -87.9852 -11784.6 511.117 233.683 502.205 -13049.1 GPRESSURE: 3657100 978.952 46.8099 260.06 -67.2 456.446 292.3 382.564 353.956 -708.811 PRESSAVG: 3657100 665.036 -39.2418 53.3166 -39.2418 191.831 219.502 60.5806 205.759 -937.791 GPRESSAVG: 3657100 667.075 -45.2144 55.752 -32.776 201.819 220.19 65.5821 203.446 -935.512 ENERGY: 3657100 6455.1761 12190.8852 5000.3106 239.0289 -113501.5666 1495.6853 1.1210 0.0000 34894.7612 -53224.5982 305.7262 -88119.3595 -53045.1090 307.8034 -11991.1176 242.1957 457315.9136 -26.9744 -22.2058 SMD 3657200 -12.2674 -5.51764 -31.2176 0 -0 8.19358 PRESSURE: 3657200 -11857.5 -110.768 -205.812 -110.768 -12253.6 275.523 -205.626 266.46 -13296.2 GPRESSURE: 3657200 505.248 -60.4539 -101.614 -97.535 49.9371 15.154 53.511 29.7247 -1162.11 PRESSAVG: 3657200 709.77 -0.898116 9.3703 -0.898116 228.621 93.4341 12.7901 84.1413 -934.841 GPRESSAVG: 3657200 708.092 -2.55725 9.71929 -10.9135 229.443 90.31 13.3721 87.4841 -940.556 ENERGY: 3657200 6435.2795 12277.5275 5018.7385 231.9976 -113456.0256 1212.9043 1.4560 0.0000 35088.0262 -53190.0961 307.4195 -88278.1223 -52995.1513 307.9997 -12469.1174 -202.3074 457228.6108 1.1833 -1.0071 SMD 3657300 -12.3285 -5.45328 -31.0319 0 0 -56.651 PRESSURE: 3657300 -11474.8 -432.487 -108.075 -432.487 -12274.5 173.91 -105.492 162.807 -13506 GPRESSURE: 3657300 997.516 -422.092 53.7168 -271.175 288.536 72.9545 -84.8427 45.508 -1098.13 PRESSAVG: 3657300 759.79 -132.1 63.424 -132.1 165.197 46.5762 62.3087 36.2993 -949.455 GPRESSAVG: 3657300 757.662 -128.098 61.2611 -119.378 163.46 50.991 56.9215 39.7639 -943.017 ENERGY: 3657300 6458.0558 12345.7345 4969.3532 232.7747 -113732.8319 1364.3287 2.6977 0.0000 35265.5883 -53094.2991 308.9752 -88359.8874 -52909.6789 309.2457 -12418.4187 62.6417 456447.4004 -8.1558 -7.2982 SMD 3657400 -11.8599 -5.88111 -31.0452 0 0 -52.3972 PRESSURE: 3657400 -11047 -134.825 214.753 -134.825 -11992.5 -355.388 219.598 -361.592 -12580.3 GPRESSURE: 3657400 952.251 -132.066 417.366 -53.4046 420.235 -247.282 303.981 -132.623 -349.465 PRESSAVG: 3657400 686.911 -125.423 88.0782 -125.423 210.488 -33.0054 94.2364 -37.3187 -871.469 GPRESSAVG: 3657400 685.714 -134.133 81.5754 -124.968 207.696 -29.7402 96.5136 -42.5219 -879.138 ENERGY: 3657400 6362.4320 12332.4282 5057.1391 237.7715 -113670.5975 1513.2551 1.7425 0.0000 35108.5278 -53057.3013 307.5991 -88165.8291 -52875.8875 309.6630 -11873.2660 341.0071 456647.4144 8.6434 4.7576 SMD 3657500 -12.1792 -5.57388 -31.4624 0 -0 92.1851 PRESSURE: 3657500 -11701.5 33.5257 158.551 33.5257 -11815.6 -96.1487 170.677 -103.99 -13231.4 GPRESSURE: 3657500 470.256 56.7461 43.6966 19.5088 435.93 32.532 215.056 13.1163 -969.447 PRESSAVG: 3657500 679.578 -111.675 65.6303 -111.675 177.766 -48.3148 74.527 -54.4874 -930.579 GPRESSAVG: 3657500 679.105 -110.196 74.5753 -125.758 174.29 -47.1602 86.7631 -50.3641 -930.016 ENERGY: 3657500 6404.5254 12345.5378 4965.5507 234.1946 -113491.3679 1288.0549 1.8517 0.0000 35247.8466 -53003.8062 308.8197 -88251.6529 -52816.2905 308.5625 -12249.4842 -21.0870 457344.6647 -24.4119 -25.5402 SMD 3657600 -12.0713 -5.76986 -30.9184 0 0 -97.142 PRESSURE: 3657600 -11372.5 -197.035 -103.708 -197.035 -11596 -18.0439 -93.1527 -39.899 -12922.5 GPRESSURE: 3657600 716.602 -336.381 46.486 -126.715 455.348 -10.124 -52.7396 -148.855 -913.406 PRESSAVG: 3657600 667.414 -101.299 55.1026 -101.299 244.561 12.0953 65.8327 -0.488558 -900.828 GPRESSAVG: 3657600 673.973 -100.439 63.2354 -94.9503 250.463 8.81409 51.5116 -1.3802 -897.986 ENERGY: 3657600 6414.5178 12343.8972 5022.4986 235.1282 -113592.0275 1385.9154 2.5624 0.0000 35242.8407 -52944.6674 308.7759 -88187.5081 -52762.5746 309.2984 -11963.6947 86.1812 456585.2882 3.7154 8.8166 SMD 3657700 -12.6054 -5.58732 -30.6723 0 0 -182.963 PRESSURE: 3657700 -11901.7 -145.902 341.267 -145.902 -12018.5 -48.1627 353.73 -74.7124 -13334.1 GPRESSURE: 3657700 390.428 -272.376 451.957 -222.882 94.6322 -103.055 259.18 -123.887 -1389.01 PRESSAVG: 3657700 651.827 -72.7272 11.5148 -72.7272 336.246 1.08801 24.6401 -25.2278 -992.478 GPRESSAVG: 3657700 648.912 -60.2257 7.38214 -74.294 344.368 2.49637 28.1937 -31.7455 -1003.97 ENERGY: 3657700 6483.1936 12263.6236 4990.0505 258.8892 -113221.4657 1116.0338 2.1204 0.0000 35249.3730 -52858.1817 308.8331 -88107.5546 -52668.8373 309.3919 -12418.0647 -301.3169 456834.0654 -1.4680 -3.5649 SMD 3657800 -12.9505 -5.55778 -30.5218 0 0 -235.591 PRESSURE: 3657800 -11632.8 -77.8378 229.162 -77.8378 -12397.7 -453.117 245.749 -471.56 -14033 GPRESSURE: 3657800 772.323 -120.282 137.661 -155.198 24.3804 -276.24 231.28 -212.999 -1735.03 PRESSAVG: 3657800 854.769 -95.8039 82.7249 -95.8039 345.752 -36.2374 98.5135 -57.6325 -1138.14 GPRESSAVG: 3657800 840.827 -105.144 71.5256 -97.9876 348.822 -42.1591 90.8758 -48.0074 -1127.33 ENERGY: 3657800 6487.6904 12350.1692 5026.0124 256.6536 -113544.0637 1274.7162 2.0683 0.0000 35353.9406 -52792.8129 309.7492 -88146.7535 -52608.1921 310.2211 -12687.8416 -312.7757 455962.9238 20.7922 20.7740 SMD 3657900 -12.401 -5.77182 -30.7226 0 0 -166.198 PRESSURE: 3657900 -11872.2 -89.4299 -119.706 -89.4299 -12284.1 241.243 -100.168 226.931 -13329.3 GPRESSURE: 3657900 591.133 -133.417 -212.143 -207.413 86.6049 306.027 95.6459 54.5865 -1184.77 PRESSAVG: 3657900 802.807 -145.933 12.7962 -145.933 276.099 95.8585 31.9955 79.5353 -1082.33 GPRESSAVG: 3657900 814.945 -136.595 23.3553 -148.334 265.387 90.9939 34.8947 73.7783 -1086.31 ENERGY: 3657900 6461.8764 12309.2066 5026.7700 231.6278 -113437.7646 1297.5860 2.3694 0.0000 35318.4113 -52789.9171 309.4380 -88108.3284 -52607.0596 310.1337 -12495.2059 -169.0111 455659.8912 -1.1428 -1.9939 SMD 3658000 -12.2485 -5.42731 -31.0894 0 0 -39.1099 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3658000 -11287.9 -208.686 -21.7509 -208.686 -11975.2 -116.806 -6.53887 -123.297 -13235.8 GPRESSURE: 3658000 964.501 -125.013 28.2735 -172.756 292.815 -113.248 326.521 30.0803 -968.389 PRESSAVG: 3658000 708.83 -185.919 148.821 -185.919 325.574 -17.2415 168.663 -28.129 -1080.86 GPRESSAVG: 3658000 703.068 -183.311 142.688 -182.643 319.222 -9.63085 168.085 -29.0123 -1081.03 TIMING: 3658000 CPU: 55060.7, 0.0229097/step Wall: 55060.7, 0.0229097/step, 22.916 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3658000 6375.0304 12228.4189 5009.1827 244.6798 -113499.6926 1269.1168 2.0168 0.0000 35448.6704 -52922.5768 310.5792 -88371.2472 -52735.2011 309.7077 -12166.3184 96.3092 455469.9946 -15.4858 -19.5811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3658000 WRITING COORDINATES TO DCD FILE AT STEP 3658000 WRITING COORDINATES TO RESTART FILE AT STEP 3658000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3658000 FINISHED WRITING RESTART VELOCITIES SMD 3658100 -12.0429 -5.89133 -31.0179 0 0 -64.3172 PRESSURE: 3658100 -11134.5 227.666 -147.03 227.666 -11731.6 -295.866 -133.023 -304.434 -12743.3 GPRESSURE: 3658100 1153.54 289.252 69.0105 77.2577 616.641 -109.329 -5.39929 -180.904 -664.123 PRESSAVG: 3658100 722.961 -150.878 65.9489 -150.878 334.431 -107.886 81.1276 -115.531 -1071.47 GPRESSAVG: 3658100 722.389 -161.994 70.6363 -140.294 343.588 -111.498 83.3908 -109.772 -1065.19 ENERGY: 3658100 6479.6134 12361.4571 5038.7977 257.5615 -113497.5194 1213.2019 1.7887 0.0000 35192.3880 -52952.7112 308.3338 -88145.0993 -52768.3019 309.7247 -11869.8104 368.6871 455137.4523 -4.6916 0.2616 SMD 3658200 -11.7982 -5.72532 -30.6999 0 0 -175.105 PRESSURE: 3658200 -11326.7 -18.9387 -97.9314 -18.9387 -11837.4 129.834 -90.8431 119.406 -13293.9 GPRESSURE: 3658200 795.384 -67.8104 20.1073 -69.1596 462.336 121.402 106.416 52.9752 -1170.45 PRESSAVG: 3658200 615.218 -107.331 0.490265 -107.331 453.214 -54.8685 9.33825 -64.4447 -1103 GPRESSAVG: 3658200 622.63 -103.759 -11.1372 -110.811 449.528 -55.0948 3.12135 -67.8304 -1103.72 ENERGY: 3658200 6495.9417 12330.6050 5040.5766 236.3783 -113375.0699 1065.9163 0.9832 0.0000 35240.7917 -52963.8771 308.7579 -88204.6688 -52782.2595 309.3932 -12152.6879 29.0913 455182.7431 -11.5235 -10.5199 SMD 3658300 -11.7907 -5.56559 -31.1363 0 0 -23.873 PRESSURE: 3658300 -11963 -402.854 -372.586 -402.854 -12317.3 229.504 -375.474 221.143 -13400.3 GPRESSURE: 3658300 206.097 -194 -91.403 -260.881 -293.436 145.522 16.873 145.488 -1524.17 PRESSAVG: 3658300 699.876 -87.7273 25.2253 -87.7273 317.897 -65.6505 25.3968 -76.587 -911.849 GPRESSAVG: 3658300 695.11 -74.3155 23.876 -100.19 326.364 -62.2018 30.9489 -66.5039 -916.047 ENERGY: 3658300 6379.1709 12224.9431 5082.5273 254.7873 -113202.7186 934.0698 0.6345 0.0000 35319.0065 -53007.5792 309.4432 -88326.5857 -52817.1602 309.7965 -12560.2064 -537.1711 456178.0955 35.3081 35.1422 SMD 3658400 -11.9279 -5.73809 -30.8524 0 0 -122.844 PRESSURE: 3658400 -11821.9 -335.61 101.709 -335.61 -11810.3 -51.9337 106.527 -64.0058 -13221.9 GPRESSURE: 3658400 575.58 19.6469 231.472 75.49 382.672 -96.7244 140.148 107.024 -1017.03 PRESSAVG: 3658400 583.686 -119.073 27.8865 -119.073 435.447 -77.5381 30.9401 -88.7463 -993.195 GPRESSAVG: 3658400 588.359 -130.854 45.6448 -108.186 426.731 -81.199 34.5055 -101.127 -983.969 ENERGY: 3658400 6365.3201 12215.2246 4953.3206 252.0730 -113473.6088 1249.9210 1.4330 0.0000 35398.1912 -53038.1253 310.1369 -88436.3165 -52851.3190 309.4208 -12284.6971 -19.5911 454905.9391 8.6461 10.3734 SMD 3658500 -12.1587 -5.42695 -30.6856 0 0 -181.146 PRESSURE: 3658500 -11137.1 -322.478 330.844 -322.478 -11394.2 -218.164 342.79 -231.62 -12820.3 GPRESSURE: 3658500 1175.45 -118.338 400.46 -31.783 858.54 -132.972 248.844 28.0193 -572.229 PRESSAVG: 3658500 662.696 -33.5494 47.2369 -33.5494 457.884 -88.4567 56.2381 -101.827 -1088.7 GPRESSAVG: 3658500 663.487 -38.2583 30.6666 -38.9322 460.952 -81.9216 42.9158 -104.764 -1093.26 ENERGY: 3658500 6430.6807 12161.7491 4987.8149 232.3692 -113431.0231 1281.2171 1.3041 0.0000 35249.0366 -53086.8514 308.8301 -88335.8880 -52900.7286 308.7689 -11783.8696 487.2523 455898.6733 10.6260 10.3920 SMD 3658600 -11.776 -5.68938 -30.7366 0 0 -163.771 PRESSURE: 3658600 -12382.7 52.8946 -248.269 52.8946 -12375.5 49.6103 -235.671 28.4681 -13436.4 GPRESSURE: 3658600 330.139 134.754 -91.8585 162.957 172.98 8.73872 -265.602 137.799 -1318.45 PRESSAVG: 3658600 623.058 -81.9152 70.0898 -81.9152 382.408 -75.7932 85.4985 -92.1087 -1001.24 GPRESSAVG: 3658600 619.644 -86.5664 71.8128 -79.2721 377.454 -77.2832 98.6582 -88.0894 -1003.74 ENERGY: 3658600 6505.9253 12257.3910 5052.2601 247.0950 -113740.2245 1399.0091 2.5514 0.0000 35188.3984 -53087.5942 308.2989 -88275.9926 -52906.9652 308.6944 -12731.5459 -271.7756 455028.8122 1.4103 -2.2125 SMD 3658700 -11.8435 -5.76575 -30.6002 0 0 -211.484 PRESSURE: 3658700 -11190.6 -228.632 538.824 -228.632 -11266.4 -117.583 554.621 -140.816 -12731 GPRESSURE: 3658700 1264.99 -129.152 221.711 -211.874 889.014 -105.495 361.522 -83.0204 -462.023 PRESSAVG: 3658700 575.216 -65.7147 128.373 -65.7147 395.932 33.824 143.316 12.5338 -1022.55 GPRESSAVG: 3658700 573.359 -60.1285 126.221 -59.6901 387.895 30.9781 142.829 8.2313 -1016.38 ENERGY: 3658700 6403.1758 12190.9561 5007.0603 239.6727 -113544.3015 1249.5856 3.6408 0.0000 35335.0356 -53115.1745 309.5836 -88450.2100 -52929.2908 309.0527 -11729.3048 563.9945 453638.0037 -17.1346 -18.3764 SMD 3658800 -12.1803 -5.53174 -30.7425 0 0 -162.416 PRESSURE: 3658800 -12511.8 84.645 492.773 84.645 -11753 22.9092 510.561 9.77386 -13440.9 GPRESSURE: 3658800 -215.882 150.017 263.552 131.62 22.329 -83.164 314.348 146.784 -1478.38 PRESSAVG: 3658800 654.483 -207.5 178.929 -207.5 323.325 61.6807 194.779 41.8175 -880.636 GPRESSAVG: 3658800 662.492 -199.706 188.067 -213.344 325.054 58.8423 198.058 42.4145 -882.874 ENERGY: 3658800 6495.4095 12187.4304 5011.8837 246.7313 -113310.1360 1101.2437 3.9088 0.0000 35054.1102 -53209.4186 307.1223 -88263.5287 -53026.1417 308.5775 -12568.5787 -557.3101 455272.0143 32.3906 34.8907 SMD 3658900 -12.1075 -5.64583 -30.4965 0 0 -248.203 PRESSURE: 3658900 -11651.2 -193.306 367.06 -193.306 -11307.3 422.358 382.799 400.406 -12591.9 GPRESSURE: 3658900 688.568 -134.701 209.122 -139.978 574.518 347.341 271.851 317.834 -657.707 PRESSAVG: 3658900 655.723 -45.7923 253.896 -45.7923 312.959 54.0841 272.615 37.4089 -995.493 GPRESSAVG: 3658900 654.735 -49.2066 254.034 -49.9818 318.229 60.8935 269.417 34.5978 -997.916 ENERGY: 3658900 6361.4939 12255.0062 4917.7683 258.4748 -113600.5946 1282.6506 4.7068 0.0000 35236.2767 -53284.2173 308.7183 -88520.4940 -53095.2697 308.1174 -11850.1194 201.7928 455300.7490 -8.9369 -8.3174 SMD 3659000 -11.9904 -5.59269 -30.847 0 0 -126.815 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3659000 -11734.8 -1.1399 340.322 -1.1399 -11581.9 409.293 354.082 391.037 -13072.5 GPRESSURE: 3659000 373.011 -232.84 380.238 -64.7283 386.049 241.636 427.334 242.649 -1135.89 PRESSAVG: 3659000 650.083 -67.4096 197.137 -67.4096 372.955 46.9041 211.028 26.0569 -994.284 GPRESSAVG: 3659000 638.221 -82.9868 199.026 -58.6085 386.206 40.7146 211.771 34.5627 -993.259 TIMING: 3659000 CPU: 55083.8, 0.0230235/step Wall: 55083.8, 0.0230235/step, 23.0235 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3659000 6399.4371 12248.8534 5032.6035 231.9056 -113195.2895 993.0190 4.7495 0.0000 34995.6650 -53289.0566 306.6103 -88284.7216 -53108.3159 307.3980 -12129.7344 -125.6103 456028.4646 9.5847 10.3896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3659000 WRITING COORDINATES TO DCD FILE AT STEP 3659000 WRITING COORDINATES TO RESTART FILE AT STEP 3659000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3659000 FINISHED WRITING RESTART VELOCITIES SMD 3659100 -11.9009 -5.65038 -31.0886 0 0 -43.2212 PRESSURE: 3659100 -11795.2 -190.266 273.397 -190.266 -12029.4 365.087 285.742 365.464 -13459.8 GPRESSURE: 3659100 275.153 -127.806 258.445 -24.2338 79.7245 284.162 210.487 293.092 -1302.99 PRESSAVG: 3659100 571.983 -53.527 173.328 -53.527 367.299 218.014 186.087 209.494 -933.163 GPRESSAVG: 3659100 574.508 -48.1667 173.097 -55.8668 365.831 212.227 185.488 210.102 -925.938 ENERGY: 3659100 6388.9352 12124.1178 5039.4761 242.0837 -113397.4701 1210.5721 2.3879 0.0000 35186.1727 -53203.7247 308.2794 -88389.8974 -53020.6419 307.8575 -12428.1552 -316.0364 456320.5376 2.0399 4.8003 SMD 3659200 -11.6618 -5.7139 -30.9493 0 0 -91.9542 PRESSURE: 3659200 -11577.4 -42.8161 280.415 -42.8161 -12426.3 325.226 294.746 328.03 -13614.3 GPRESSURE: 3659200 749.519 -244.232 185.825 -105.152 -156.467 173.22 328.021 272.899 -1189.48 PRESSAVG: 3659200 578.161 -89.6869 107.41 -89.6869 355.776 82.3522 121.668 81.7194 -861.78 GPRESSAVG: 3659200 588.423 -85.6046 113.285 -80.235 345.604 87.4378 110.866 72.6688 -868.622 ENERGY: 3659200 6428.6708 12155.1302 4979.3569 246.6732 -113562.0674 1334.1890 2.8902 0.0000 35185.1644 -53229.9927 308.2705 -88415.1571 -53042.2312 308.3387 -12539.3420 -198.8077 457316.8133 24.0522 21.8020 LDB: ============= START OF LOAD BALANCING ============== 55096 LDB: ============== END OF LOAD BALANCING =============== 55096 SMD 3659300 -12.2649 -5.41035 -31.0612 0 0 -53.4368 PRESSURE: 3659300 -12086.5 108.914 157.711 108.914 -12090.4 148.317 174.573 151.713 -13866.8 GPRESSURE: 3659300 185.64 -58.4988 71.0361 11.0319 284.817 120.33 105.499 -56.3217 -1344.88 PRESSAVG: 3659300 611.65 -152.151 165.996 -152.151 405.164 87.1396 180.012 90.8169 -1016.86 GPRESSAVG: 3659300 605.968 -152.351 156.871 -155.298 413.187 93.0442 192.6 100.123 -1019.9 ENERGY: 3659300 6356.0555 12156.1659 4986.4497 228.8314 -113544.0524 1269.2593 2.5150 0.0000 35312.3654 -53232.4102 309.3850 -88544.7757 -53044.5294 308.6895 -12681.2553 -291.4760 458004.9537 -0.0150 -0.2498 LDB: ============= START OF LOAD BALANCING ============== 55098.3 LDB: TIME 55098.3 LOAD: AVG 1.51048 MAX 1.55624 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22756 LDB: TIME 55098.3 LOAD: AVG 1.51048 MAX 1.55624 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22756 LDB: ============== END OF LOAD BALANCING =============== 55098.3 SMD 3659400 -12.373 -5.69894 -30.6937 0 0 -181.438 PRESSURE: 3659400 -11668.7 -69.9857 284.758 -69.9857 -11528.5 491.209 297.902 493.994 -13495.4 GPRESSURE: 3659400 281.432 -144.844 309.267 -77.2728 484.291 225.261 162.484 167.986 -1154.45 PRESSAVG: 3659400 516.615 -53.2359 218.921 -53.2359 419.579 150.624 235.199 153.428 -969.382 GPRESSAVG: 3659400 511.999 -44.2971 207.071 -74.0661 413.17 146.188 230.804 150.616 -968.378 ENERGY: 3659400 6370.0286 12198.3237 4961.2517 234.3960 -113528.4045 1388.3906 2.2773 0.0000 35169.3737 -53204.3629 308.1322 -88373.7366 -53011.1460 308.2057 -12230.8622 -129.5749 457282.1734 -11.0627 -14.4028 SMD 3659500 -12.2586 -5.64931 -30.7858 0 0 -149.798 PRESSURE: 3659500 -11556.9 -198.241 233.263 -198.241 -10892.2 281.728 242.044 281.266 -12715.7 GPRESSURE: 3659500 765.529 -119.642 343.339 -194.913 978.827 35.0257 415.875 262.803 -449.801 PRESSAVG: 3659500 624.221 -25.7521 170.643 -25.7521 498.356 47.695 181.507 47.6379 -1176.25 GPRESSAVG: 3659500 630.736 -34.2634 184.228 -7.38471 503.376 57.3583 185.325 42.327 -1170.83 ENERGY: 3659500 6356.2730 12248.6910 5042.0114 243.2570 -113586.6504 1415.9649 1.9070 0.0000 35132.8138 -53145.7324 307.8119 -88278.5462 -52960.8925 308.8480 -11721.5791 431.5180 456739.6717 -17.8924 -12.2385 SMD 3659600 -12.0173 -5.32082 -31.3702 0 -0 52.8772 PRESSURE: 3659600 -11427.5 176.3 271.604 176.3 -11547.3 75.9109 290.004 73.4266 -12804 GPRESSURE: 3659600 740.181 67.85 142.776 117.999 292.918 -2.05478 438.202 184.793 -756.48 PRESSAVG: 3659600 551.884 -29.4286 150.043 -29.4286 453.855 -40.1566 163.32 -40.3684 -1013.39 GPRESSAVG: 3659600 546.344 -22.4806 146.165 -36.007 461.691 -50.4251 163.559 -29.297 -1020.69 ENERGY: 3659600 6375.5062 12210.8715 4993.6894 239.7931 -113535.9992 1368.9977 2.7096 0.0000 35232.6237 -53111.8079 308.6863 -88344.4316 -52925.4656 308.8154 -11926.2824 92.2060 455511.7424 -2.5510 -4.2189 SMD 3659700 -11.8729 -5.67178 -30.9573 0 0 -90.9207 PRESSURE: 3659700 -12080.8 -124.613 237.977 -124.613 -12051.9 -174.543 257.151 -187.101 -13842.6 GPRESSURE: 3659700 399.084 -93.2847 161.935 86.4743 -0.237786 -164.132 242.311 -108.745 -1619.1 PRESSAVG: 3659700 697.608 -62.07 176.316 -62.07 414.778 21.3115 196.508 14.9838 -1077.9 GPRESSAVG: 3659700 702.99 -55.6352 186.733 -67.5483 402.587 24.5248 191.153 15.5656 -1077.07 ENERGY: 3659700 6321.4537 12196.7864 4986.7726 268.6590 -113394.6321 1093.2446 3.0824 0.0000 35500.0558 -53024.5776 311.0294 -88524.6334 -52831.5843 309.6103 -12658.4300 -406.7503 455518.9723 11.4952 9.5034 SMD 3659800 -12.1627 -5.23449 -30.9072 0 0 -108.665 PRESSURE: 3659800 -11585.8 -109.73 173.664 -109.73 -11362.3 189.162 188.676 179.549 -12840.4 GPRESSURE: 3659800 804.005 -79.8297 -106.159 -85.9507 875.742 182.771 123.747 31.4369 -568.596 PRESSAVG: 3659800 617.756 -91.0112 65.1449 -91.0112 436.216 92.2741 79.516 81.5429 -1093.62 GPRESSAVG: 3659800 618.389 -102.524 56.1797 -83.9193 439.595 96.4007 77.3738 69.1724 -1091.15 ENERGY: 3659800 6376.2460 12172.6333 5022.4437 253.5509 -113716.5526 1626.8115 3.0045 0.0000 35159.0624 -53102.8003 308.0418 -88261.8627 -52921.7063 309.1316 -11929.5231 370.3837 455599.5515 -13.2175 -11.0548 SMD 3659900 -12.1525 -5.50292 -30.9142 0 0 -106.591 PRESSURE: 3659900 -11875.3 63.1401 -67.4588 63.1401 -12186.1 60.5184 -56.3518 50.6047 -13891.1 GPRESSURE: 3659900 566.142 74.0264 -183.868 -11.4461 198.131 -204.455 56.7373 25.8813 -1665.77 PRESSAVG: 3659900 659.822 -2.97199 58.4784 -2.97199 540.616 -4.68621 72.4758 -15.6155 -1154.83 GPRESSAVG: 3659900 659.342 2.36789 58.2398 -7.96902 540.413 -9.31632 82.0079 -11.4745 -1150.61 ENERGY: 3659900 6419.5971 12076.1948 5005.5872 250.1516 -113525.3002 1436.8499 2.5019 0.0000 35156.9776 -53177.4401 308.0236 -88334.4177 -52996.0052 308.3471 -12650.8406 -300.4976 456773.9399 15.2011 16.3827 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3660000 -12.3201 -5.39434 -30.5213 0 0 -243.423 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3660000 -11674 -96.4004 64.1498 -96.4004 -12336.8 8.52519 72.6593 2.83448 -13500.7 GPRESSURE: 3660000 888.13 -168.557 163.647 -118.526 162.6 -120.479 88.8764 79.9937 -1325.25 PRESSAVG: 3660000 705.429 -95.2371 162.66 -95.2371 383.363 -64.4235 169.883 -71.3708 -1150.72 GPRESSAVG: 3660000 705.162 -108.199 166.683 -86.7059 385.585 -65.9495 167.607 -68.1278 -1157.07 TIMING: 3660000 CPU: 55106.8, 0.0230189/step Wall: 55106.8, 0.0230189/step, 23.0125 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660000 6286.4999 12188.5132 4992.1117 267.1907 -113392.8126 1312.8833 1.8124 0.0000 35150.8677 -53192.9338 307.9700 -88343.8015 -53007.3535 308.2050 -12503.8114 -91.5065 456876.0530 -20.6439 -22.1083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3660000 WRITING COORDINATES TO DCD FILE AT STEP 3660000 WRITING COORDINATES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART VELOCITIES SMD 3660100 -11.9894 -5.45691 -30.3619 0 0 -299.125 PRESSURE: 3660100 -12065.6 102.653 323.226 102.653 -11925.7 319.554 325.641 308.331 -13337.4 GPRESSURE: 3660100 621.031 12.6218 350.283 1.48602 616.228 166.195 379.956 131.146 -1165.07 PRESSAVG: 3660100 681.945 30.4807 82.7373 30.4807 468.33 52.6256 86.7017 44.3945 -1050 GPRESSAVG: 3660100 681.821 28.9743 83.7585 25.7234 463.778 55.1308 77.6474 45.3963 -1046.24 ENERGY: 3660100 6439.5977 12124.3901 5002.5637 246.7509 -113367.4737 1280.2845 1.3915 0.0000 35056.9881 -53215.5072 307.1475 -88272.4953 -53033.8781 308.3875 -12442.9032 24.0641 455851.5966 33.4246 33.1193 SMD 3660200 -11.275 -5.48468 -30.7606 0 0 -160.986 PRESSURE: 3660200 -11190.8 213.683 63.9534 213.683 -11706.2 -19.6381 64.0931 -38.0136 -12916.5 GPRESSURE: 3660200 1010.84 31.2362 86.9147 30.4261 670.761 -35.5902 -2.24212 -61.6521 -983.992 PRESSAVG: 3660200 658.565 90.7592 167.617 90.7592 403.323 45.2177 169.87 31.1716 -1053.37 GPRESSAVG: 3660200 654.031 84.4504 162.123 85.4051 402.477 53.9813 170.629 31.4883 -1054.83 ENERGY: 3660200 6427.1570 12167.8020 5016.7685 255.1082 -113513.8690 1363.4066 1.9703 0.0000 35049.6378 -53232.0186 307.0831 -88281.6564 -53044.9723 309.2471 -11937.8438 232.5351 455306.2198 2.8386 0.5580 SMD 3660300 -11.4997 -5.43423 -30.9231 0 0 -104.873 PRESSURE: 3660300 -12117.4 41.9358 738.348 41.9358 -12079.9 196.202 737.428 177.716 -13729.4 GPRESSURE: 3660300 269.314 35.1171 540.424 94.2028 61.0498 159.812 374.504 278.311 -1464.6 PRESSAVG: 3660300 647.414 43.4339 302.523 43.4339 437.471 -51.2245 301.172 -70.1241 -1060.32 GPRESSAVG: 3660300 644.11 61.4353 311.427 50.9703 439.936 -61.335 296.374 -63.9835 -1065.55 ENERGY: 3660300 6442.2970 12240.7241 5005.8671 247.5271 -113377.9155 1070.0667 2.1144 0.0000 35082.9692 -53286.3499 307.3752 -88369.3191 -53104.2050 308.3903 -12642.2111 -378.0787 456231.7751 8.1880 6.1640 SMD 3660400 -11.7776 -5.65911 -30.5196 0 0 -245.398 PRESSURE: 3660400 -12117.9 -9.30536 180.958 -9.30536 -11947.9 111.924 188.937 92.5061 -13691.2 GPRESSURE: 3660400 368.583 -10.9805 98.0082 15.3289 201.388 -127.362 -52.9568 64.8472 -1446.73 PRESSAVG: 3660400 652.627 43.2093 171.463 43.2093 400.996 14.5547 174.016 -1.35846 -1129.28 GPRESSAVG: 3660400 654.841 33.2026 163.958 47.9578 402.463 9.77035 183.446 -7.9135 -1121.03 ENERGY: 3660400 6343.2481 12222.2158 4957.4512 248.6014 -113487.9062 1238.3703 2.0269 0.0000 35071.3080 -53404.6845 307.2730 -88475.9926 -53213.8925 308.3994 -12585.6612 -292.2513 455860.9443 -25.2187 -21.2412 SMD 3660500 -11.7772 -5.74531 -30.3699 0 0 -297.739 PRESSURE: 3660500 -11133.5 -40.6729 4.02081 -40.6729 -11073.2 -69.1992 3.24275 -98.2635 -12394.7 GPRESSURE: 3660500 1049.52 -77.6968 -126.031 -61.2473 767.954 -133.998 49.0212 27.3451 -501.609 PRESSAVG: 3660500 491.503 73.1982 65.4418 73.1982 467.314 28.6247 69.7763 3.96408 -823.549 GPRESSAVG: 3660500 490.742 71.4198 59.9388 69.694 458.098 36.2048 71.0783 -2.59982 -830.712 ENERGY: 3660500 6345.7677 12091.0683 4990.6966 247.7711 -113236.7662 1182.1798 2.3854 0.0000 34959.0996 -53417.7979 306.2899 -88376.8974 -53240.1302 307.3022 -11533.8047 438.6204 455786.9977 45.0891 39.3763 SMD 3660600 -11.4127 -5.53235 -30.7264 0 0 -174.246 PRESSURE: 3660600 -12206.7 52.16 332.276 52.16 -11646.9 -66.6498 337.069 -82.568 -13296.2 GPRESSURE: 3660600 151.038 197.455 329.829 -18.2275 317.417 -203.852 347.82 -107.494 -1051.78 PRESSAVG: 3660600 522.185 1.30068 62.9281 1.30068 479.856 38.6406 65.9005 19.7709 -953.864 GPRESSAVG: 3660600 531.24 10.3078 77.4362 3.67881 470.884 43.3058 56.4654 30.4451 -948.702 ENERGY: 3660600 6489.8185 12143.5730 4973.5259 243.7657 -113562.5725 1231.0303 1.4591 0.0000 35207.2110 -53272.1890 308.4637 -88479.4000 -53086.5527 308.0648 -12383.2696 -194.4423 456121.4182 16.0592 17.8072 SMD 3660700 -11.092 -5.26676 -30.8287 0 0 -139.046 PRESSURE: 3660700 -11423.4 46.2434 309.114 46.2434 -11282.3 391.854 320.277 368.328 -13074.8 GPRESSURE: 3660700 1152.71 -22.8848 340.764 16.6988 761.637 212.161 205.151 231.429 -649.601 PRESSAVG: 3660700 537.58 58.7341 224.398 58.7341 466.217 -4.94201 230.57 -23.881 -1039.85 GPRESSAVG: 3660700 536.3 58.5365 210.398 65.2774 485.057 -14.2395 237.098 -27.3363 -1036.35 ENERGY: 3660700 6468.6597 12150.2907 4992.2206 241.1291 -113493.7257 1292.5924 2.0704 0.0000 35051.0274 -53295.7354 307.0953 -88346.7628 -53114.1095 308.2947 -11926.8271 421.5809 456070.8189 -12.0174 -4.9984 SMD 3660800 -11.8124 -5.67019 -30.3272 0 0 -313.624 PRESSURE: 3660800 -11857.1 264.403 187.848 264.403 -11416.1 280.005 195.408 259.792 -13222.3 GPRESSURE: 3660800 604.376 92.9868 129.922 169.198 680.98 294.733 139.643 254.503 -918.898 PRESSAVG: 3660800 561.962 17.8708 210.933 17.8708 520.426 95.5073 221.91 72.1932 -1043.82 GPRESSAVG: 3660800 564.712 18.2535 213.238 12.5015 517.515 115.258 229.749 56.7708 -1050.04 ENERGY: 3660800 6434.0113 12254.5688 5035.6602 250.0503 -113474.9156 1328.6737 1.4782 0.0000 34883.2091 -53287.2642 305.6250 -88170.4732 -53109.7455 308.2835 -12165.1535 122.1526 456836.4929 12.8562 10.7306 SMD 3660900 -12.3588 -5.4605 -30.3347 0 0 -311.377 PRESSURE: 3660900 -11613.7 310.273 399.285 310.273 -11651.8 86.059 401.689 61.5159 -13669.1 GPRESSURE: 3660900 688.749 121.032 196.966 136.8 487.367 -13.763 91.8082 -88.9627 -1249.62 PRESSAVG: 3660900 646.153 40.4261 264.473 40.4261 506.928 67.5296 267.149 45.5053 -1088.17 GPRESSAVG: 3660900 638.536 37.8776 262.563 38.1881 505.444 54.3819 260.103 71.1837 -1089.22 ENERGY: 3660900 6417.9707 12181.4864 4951.9345 240.1900 -113312.7334 1325.7460 1.5078 0.0000 34911.0730 -53282.8249 305.8691 -88193.8979 -53103.4914 307.8625 -12311.5131 -24.5022 456995.5849 21.6388 18.2546 SMD 3661000 -11.8457 -5.33439 -30.5351 0 0 -242.098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3661000 -11471 28.3254 595.046 28.3254 -11144.3 -26.8104 595.37 -32.927 -13447.3 GPRESSURE: 3661000 862.129 -42.5487 316.409 73.3331 794.942 -215.036 448.466 -187.069 -1100.91 PRESSAVG: 3661000 606.032 -31.2087 173.75 -31.2087 437.665 3.91299 179.184 -13.1285 -1057.04 GPRESSAVG: 3661000 612.89 -36.4611 180.344 -28.5008 439.491 -0.940794 167.386 -16.5238 -1047.93 TIMING: 3661000 CPU: 55129.8, 0.0229849/step Wall: 55129.8, 0.0229849/step, 22.9721 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3661000 6463.2584 12110.9749 4933.7969 261.5957 -113622.7286 1408.7512 0.9544 0.0000 35183.5474 -53259.8496 308.2564 -88443.3970 -53077.9369 307.7711 -12020.8774 185.3879 455070.6817 -4.4482 1.4843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3661000 WRITING COORDINATES TO DCD FILE AT STEP 3661000 WRITING COORDINATES TO RESTART FILE AT STEP 3661000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3661000 FINISHED WRITING RESTART VELOCITIES SMD 3661100 -11.4588 -5.48715 -30.7085 0 0 -182.223 PRESSURE: 3661100 -11494.6 218.553 537.062 218.553 -11693.5 6.51967 533.499 -4.42101 -13796.2 GPRESSURE: 3661100 316.73 95.799 393.237 132.13 211.668 27.6773 352.522 116.402 -1676.86 PRESSAVG: 3661100 634.314 -39.0719 219.148 -39.0719 508.454 57.4242 216.814 50.8863 -1183.31 GPRESSAVG: 3661100 628.185 -37.3374 225.748 -41.1735 507.121 62.1617 222.059 44.3519 -1184.8 ENERGY: 3661100 6374.2207 12235.8982 4955.2812 248.4210 -113319.9985 1095.0252 1.2413 0.0000 35242.2684 -53167.6425 308.7708 -88409.9110 -52979.6492 308.5875 -12328.0875 -382.8210 455646.6077 -13.5145 -16.4978 SMD 3661200 -11.8647 -5.59832 -30.7046 0 0 -183.9 PRESSURE: 3661200 -12414.4 148.62 290.91 148.62 -12173.5 290.485 286.65 269.961 -14176.8 GPRESSURE: 3661200 -117.588 -46.183 62.1713 -1.7843 37.7886 304.148 26.7055 194.638 -1791.68 PRESSAVG: 3661200 811.572 -32.6172 351.532 -32.6172 461.406 62.0814 347.388 45.3993 -1233.31 GPRESSAVG: 3661200 807.323 -34.5821 345.295 -33.216 469.78 60.3978 345.953 52.9498 -1239.77 ENERGY: 3661200 6428.5970 12069.1404 4955.2336 233.9887 -113226.2072 1108.3886 1.0394 0.0000 35297.9933 -53131.8262 309.2591 -88429.8195 -52942.9177 308.7446 -12921.5731 -623.8253 455709.7286 13.2217 12.4433 SMD 3661300 -11.9852 -5.8182 -30.416 0 0 -284.508 PRESSURE: 3661300 -11290.7 305.194 286.805 305.194 -11501.8 55.9807 276.697 31.218 -12984.7 GPRESSURE: 3661300 1063.65 113.653 57.3179 79.5219 768.449 125.625 192.495 78.999 -467.95 PRESSAVG: 3661300 642.517 19.7108 206.39 19.7108 454.38 19.6971 199.745 -4.00408 -993.215 GPRESSAVG: 3661300 651.178 28.2984 204.144 16.524 453.501 27.9722 205.138 -7.42817 -987.944 ENERGY: 3661300 6384.4219 12286.8854 4997.2844 265.1620 -113877.9621 1645.8472 2.6423 0.0000 35136.5126 -53159.2062 307.8443 -88295.7188 -52974.4479 309.0967 -11925.7283 454.7155 454654.6310 34.5605 38.9114 SMD 3661400 -11.6192 -5.79516 -30.5042 0 0 -254.235 PRESSURE: 3661400 -11288.5 191.163 -41.6291 191.163 -11854.3 323.231 -51.2305 298.59 -13434 GPRESSURE: 3661400 778.458 218.819 198.213 156.474 671.486 265.499 86.3837 481.955 -1108.38 PRESSAVG: 3661400 722.413 71.8267 169.263 71.8267 360.7 75.4721 161.438 53.029 -1077.42 GPRESSAVG: 3661400 719.427 64.6288 175.243 78.4863 356.433 71.2199 168.565 44.5982 -1086.1 ENERGY: 3661400 6360.8427 12079.0628 4992.5051 264.8500 -113667.1180 1423.5602 2.7533 0.0000 35281.6440 -53261.9000 309.1158 -88543.5440 -53068.8324 308.5160 -12192.2446 113.8551 455359.4804 1.8988 -3.4142 SMD 3661500 -11.8158 -5.75113 -30.5969 0 0 -222.371 PRESSURE: 3661500 -11280 262.687 393.258 262.687 -11853.9 160.601 388.175 135.925 -13358 GPRESSURE: 3661500 938.647 215.653 380.447 162.523 507.488 115.908 306.704 160.105 -833.832 PRESSAVG: 3661500 775.264 83.09 258.443 83.09 403.102 170.996 252.057 147.765 -1220.96 GPRESSAVG: 3661500 778.592 91.6614 256.533 76.9804 400.443 163.587 242.816 159.467 -1221.2 ENERGY: 3661500 6362.7059 12289.1077 4945.7247 236.0896 -113627.9771 1508.5993 3.5380 0.0000 35059.9177 -53222.2943 307.1732 -88282.2120 -53038.6748 308.3146 -12163.9880 204.1009 455431.8185 -14.1980 -14.0557 SMD 3661600 -11.8549 -5.87925 -30.7748 0 0 -160.917 PRESSURE: 3661600 -11603.7 -137.336 365.454 -137.336 -11981.8 563.396 360.21 539.8 -13052.9 GPRESSURE: 3661600 540.331 -4.12394 443.77 -28.7375 280.036 379.18 241.851 382.042 -964.982 PRESSAVG: 3661600 750.17 39.2062 219.122 39.2062 362.01 77.5124 213.308 50.541 -1117.11 GPRESSAVG: 3661600 744.608 34.12 203.199 46.8781 361.351 74.1209 204.499 42.8601 -1115.49 ENERGY: 3661600 6305.6941 12247.7492 4938.9547 240.8902 -113389.7795 1199.0176 4.3535 0.0000 35322.9986 -53130.1217 309.4781 -88453.1203 -52940.0387 309.0691 -12212.7931 -48.2048 456534.5012 -1.6449 -3.1786 SMD 3661700 -11.4948 -5.92487 -30.8669 0 0 -129.261 PRESSURE: 3661700 -11640.1 -328.311 375.736 -328.311 -11513.7 3.45611 369.598 -20.8827 -12538.1 GPRESSURE: 3661700 874.806 -99.1256 269.001 -69.7995 665.956 -90.7174 147.942 -131.44 -808.837 PRESSAVG: 3661700 722.325 -9.48959 182.678 -9.48959 507.895 141.811 176.527 117.612 -1210.06 GPRESSAVG: 3661700 729.55 -3.5262 186.733 -18.4923 509.121 141.204 183.535 115.451 -1213.8 ENERGY: 3661700 6446.7941 12191.8446 4993.0492 259.3966 -113983.2153 1601.1405 1.6444 0.0000 35351.6070 -53137.7389 309.7288 -88489.3459 -52950.2728 309.5300 -11897.2987 243.9750 455110.1614 6.7196 8.2893 SMD 3661800 -11.7412 -5.95454 -30.8304 0 0 -142.284 PRESSURE: 3661800 -11532.5 22.7273 385.704 22.7273 -12152.2 208.075 377.8 180.203 -13102.2 GPRESSURE: 3661800 551.016 84.184 195.101 -109.211 312.854 111.27 277.294 6.48364 -1117.62 PRESSAVG: 3661800 766.159 83.0239 140.461 83.0239 537.134 20.7851 133.112 -8.52495 -1169.58 GPRESSAVG: 3661800 763.946 81.5391 148.567 75.1582 541.993 27.7027 134.03 -7.76755 -1160.32 ENERGY: 3661800 6347.6340 12155.0679 4982.9450 254.1477 -113461.6819 1313.5198 1.6357 0.0000 35293.1976 -53113.5341 309.2170 -88406.7318 -52918.1755 309.4434 -12262.2897 -84.5845 455586.4715 44.5704 48.5387 SMD 3661900 -11.7012 -5.65396 -30.9243 0 0 -110.013 PRESSURE: 3661900 -11579.8 288.321 224.8 288.321 -11577 -209.831 220.763 -224.983 -13284.2 GPRESSURE: 3661900 500.088 -18.9777 195.383 -17.9303 533.573 -159.196 62.3197 -334.02 -1135.44 PRESSAVG: 3661900 709.822 55.2463 119.631 55.2463 407.025 2.4062 113.812 -16.0002 -1123.24 GPRESSAVG: 3661900 701.127 52.9882 112.654 56.8835 404.486 -5.20835 115.052 -16.4641 -1121.77 ENERGY: 3661900 6453.6987 12246.4769 4946.3330 263.8957 -113396.2701 1354.0349 0.8867 0.0000 35079.6417 -53051.3025 307.3460 -88130.9442 -52874.2427 308.9548 -12146.9930 -33.9252 454387.8527 -2.1323 -5.3849 SMD 3662000 -11.8401 -5.63266 -31.0122 0 0 -79.8313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3662000 -11189.1 -26.8044 477.331 -26.8044 -11587.7 95.4752 471.643 77.1633 -13255.3 GPRESSURE: 3662000 1023.82 34.6376 425.574 -185.339 444.562 2.4452 208.437 -4.60968 -1176.67 PRESSAVG: 3662000 831.451 40.0173 88.7789 40.0173 402.002 -5.10631 82.9646 -23.4255 -1304.75 GPRESSAVG: 3662000 835.247 39.7041 85.1541 50.686 400.494 0.226175 96.3032 -17.6304 -1308.94 TIMING: 3662000 CPU: 55152.6, 0.0228485/step Wall: 55152.6, 0.0228485/step, 22.8294 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3662000 6400.4269 12209.9897 4954.3501 239.5542 -113120.2004 1160.9271 1.1027 0.0000 35133.3755 -53020.4743 307.8168 -88153.8497 -52833.3200 309.3410 -12010.7005 97.2374 454968.3644 -23.7675 -24.4001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3662000 WRITING COORDINATES TO DCD FILE AT STEP 3662000 WRITING COORDINATES TO RESTART FILE AT STEP 3662000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3662000 FINISHED WRITING RESTART VELOCITIES SMD 3662100 -11.9654 -5.9257 -31.0297 0 0 -74.1123 PRESSURE: 3662100 -11989.1 294.737 335.038 294.737 -12304.8 87.2153 337.794 62.1224 -13780.6 GPRESSURE: 3662100 390.73 19.9009 363.848 85.931 -51.0897 -13.0515 132.948 -117.318 -1305.33 PRESSAVG: 3662100 753.454 13.395 170.164 13.395 285.254 -27.2579 166.935 -50.6574 -1046.72 GPRESSAVG: 3662100 760.748 15.4626 171.175 4.67123 288.746 -20.497 163.214 -50.7821 -1042.19 ENERGY: 3662100 6468.4441 12288.7216 4956.4780 233.3389 -113436.0564 1137.4444 1.7246 0.0000 35284.7251 -53065.1797 309.1428 -88349.9048 -52879.8079 309.1377 -12691.4963 -321.8976 456234.1092 -2.6719 2.4356 SMD 3662200 -11.7161 -5.96036 -30.8483 0 0 -137.481 PRESSURE: 3662200 -11396.6 -30.7518 110.162 -30.7518 -12010.5 54.8673 116.027 24.3973 -13505.8 GPRESSURE: 3662200 781.137 -209.474 207.882 -16.233 191.321 -127.612 196.184 -17.5478 -1100.1 PRESSAVG: 3662200 746.811 49.0259 211.633 49.0259 262.316 -94.048 215.305 -122.608 -1013.85 GPRESSAVG: 3662200 738.186 46.8623 223.881 63.0351 262.017 -100.83 211.103 -116.523 -1010.25 ENERGY: 3662200 6443.0759 12090.1212 5056.2776 251.7954 -113380.7062 1276.4042 2.9811 0.0000 35134.5539 -53125.4969 307.8271 -88260.0508 -52940.6703 309.4900 -12304.3091 -42.5455 455522.9939 -1.5752 -3.3500 SMD 3662300 -11.8028 -5.8639 -31.167 0 0 -27.1101 PRESSURE: 3662300 -11291.7 -208.626 237.682 -208.626 -12182.8 45.0444 243.081 18.1843 -13434.1 GPRESSURE: 3662300 1004.77 -117.083 254.424 -131.858 283.157 13.0478 370.576 184.442 -1038.01 PRESSAVG: 3662300 664.567 -56.831 72.9804 -56.831 330.223 48.1351 78.6507 20.1697 -1003.18 GPRESSAVG: 3662300 665.57 -57.714 71.3579 -54.5217 330.194 47.3566 67.8189 22.2835 -1010.42 ENERGY: 3662300 6457.0741 12146.8556 4968.3193 240.7468 -113311.3334 1150.4032 3.1099 0.0000 35224.7131 -53120.1114 308.6170 -88344.8246 -52942.8529 308.5257 -12302.8351 83.3038 455703.7548 -2.7978 -4.8861 SMD 3662400 -11.957 -5.92974 -30.5908 0 0 -227.617 PRESSURE: 3662400 -11512 -294.87 -171.352 -294.87 -12212.8 -43.3564 -161.652 -63.7887 -13138.6 GPRESSURE: 3662400 626.822 -189.577 -225.972 -147.593 136.077 -97.7065 -132.178 28.1448 -895.439 PRESSAVG: 3662400 751.634 -92.7799 62.7177 -92.7799 292.592 5.68044 67.8784 -17.9657 -1084.16 GPRESSAVG: 3662400 753.359 -90.3676 61.8294 -106.088 291.385 0.463844 80.6633 -20.2263 -1083.29 ENERGY: 3662400 6468.8780 12213.3204 4935.0540 252.9232 -113265.8461 1195.4580 2.3904 0.0000 35043.0876 -53154.7345 307.0257 -88197.8222 -52973.0654 308.6739 -12287.7816 -44.1801 455096.8151 -13.3119 -12.8499 SMD 3662500 -12.2183 -5.99222 -30.5827 0 0 -230.761 PRESSURE: 3662500 -11117.7 29.7929 -129.34 29.7929 -12218.3 112.202 -120.101 92.4236 -13068.8 GPRESSURE: 3662500 1016.8 -71.0054 -150.956 113.849 290.955 112.642 -149.544 186.003 -654.335 PRESSAVG: 3662500 747.698 -153.073 -3.63601 -153.073 266.879 -39.0696 7.27105 -58.7673 -950.776 GPRESSAVG: 3662500 742.005 -158.327 -9.12727 -137.067 271.744 -34.6888 4.18744 -65.3344 -957.521 ENERGY: 3662500 6496.0361 12207.1569 4952.6720 256.0265 -113589.2598 1316.2678 2.4957 0.0000 35155.0102 -53203.5946 308.0063 -88358.6048 -53018.4727 309.1908 -12134.9458 217.8075 454561.3748 21.2671 18.7426 SMD 3662600 -11.7872 -5.6313 -30.589 0 0 -228.935 PRESSURE: 3662600 -11833.6 -22.1556 -140.252 -22.1556 -12135.2 261.47 -131.459 239.312 -12990.9 GPRESSURE: 3662600 349.558 -17.1853 55.989 15.7891 497.954 207.107 44.7609 -27.4237 -781.668 PRESSAVG: 3662600 689.811 -42.6868 16.7028 -42.6868 194.946 87.8163 25.1407 65.4407 -838.866 GPRESSAVG: 3662600 697.259 -28.3426 25.7415 -51.395 198.175 88.5663 31.4601 75.1711 -837.97 ENERGY: 3662600 6368.0706 12273.5749 4966.2593 233.3047 -113542.2852 1279.2023 3.0022 0.0000 35139.7316 -53279.1395 307.8725 -88418.8711 -53093.3553 308.7827 -12319.9025 21.9480 455431.9772 15.2968 19.1548 SMD 3662700 -11.7707 -5.60562 -30.6049 0 0 -223.753 PRESSURE: 3662700 -11327.2 102.664 14.7196 102.664 -11880.4 216.488 19.2114 192.123 -13053.7 GPRESSURE: 3662700 696.561 6.83594 119.802 -14.2293 704.529 219.845 152.399 222.36 -1035.28 PRESSAVG: 3662700 716.356 12.1821 56.1351 12.1821 276.85 70.8344 62.278 50.7105 -987.152 GPRESSAVG: 3662700 713.751 -7.98466 63.3305 15.9458 268.154 72.0231 57.5578 43.9701 -980.595 ENERGY: 3662700 6415.5130 12155.5956 4862.9384 219.6504 -113166.4941 1088.2962 3.8406 0.0000 35138.3907 -53282.2692 307.8607 -88420.6599 -53090.9948 307.5536 -12087.0907 121.9377 455476.6049 2.0180 0.4369 SMD 3662800 -11.9765 -5.53244 -30.387 0 0 -299.791 PRESSURE: 3662800 -12084.8 -169.986 -197.231 -169.986 -12252.7 80.6673 -197.004 64.4003 -13882.8 GPRESSURE: 3662800 153.542 -24.0907 59.1678 -220.904 26.0684 108.98 57.1077 67.4257 -1659.11 PRESSAVG: 3662800 726.848 -51.9117 121.092 -51.9117 324.899 26.6596 123.589 3.89722 -906.826 GPRESSAVG: 3662800 717.998 -48.0921 106.501 -64.2197 323.296 33.6378 124.36 -2.5738 -908.236 ENERGY: 3662800 6368.9659 12159.2608 4970.5399 230.4612 -113263.0610 938.2624 1.9280 0.0000 35202.9470 -53390.6958 308.4263 -88593.6428 -53197.2836 308.3440 -12740.0731 -493.1655 455219.1432 48.3070 44.3526 SMD 3662900 -11.8764 -5.5432 -30.3753 0 0 -304.2 PRESSURE: 3662900 -11632.1 -56.9737 -305.218 -56.9737 -11663.7 -83.4561 -302.43 -88.5676 -13210.4 GPRESSURE: 3662900 675.258 -80.665 -35.3451 -149.617 574.349 3.80015 21.6402 8.59438 -949.708 PRESSAVG: 3662900 642.693 -49.8929 28.6952 -49.8929 383.454 62.3554 28.6617 50.7927 -1097.28 GPRESSAVG: 3662900 648.553 -40.7872 30.8925 -50.7362 377.15 61.4096 24.9368 58.6693 -1097.77 ENERGY: 3662900 6392.2736 12057.3658 4939.9969 252.3835 -113718.1881 1509.0334 0.9971 0.0000 35247.3805 -53318.7574 308.8156 -88566.1379 -53129.3632 308.5344 -12168.7560 99.9664 454713.6049 -23.7110 -24.0239 SMD 3663000 -11.939 -5.58615 -30.4372 0 0 -283.058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3663000 -10662.6 59.6828 -250.285 59.6828 -11439.3 111.034 -251.058 96.0536 -12550.2 GPRESSURE: 3663000 1086.13 0.642538 197.351 83.1301 894.611 110.207 -64.5962 176.318 -721.853 PRESSAVG: 3663000 696.629 -26.0393 15.946 -26.0393 362.057 48.8785 17.2048 41.4535 -1022.95 GPRESSAVG: 3663000 695.539 -33.4891 16.3884 -22.0874 375.419 40.3019 22.4276 42.7255 -1029.09 TIMING: 3663000 CPU: 55175.6, 0.0229653/step Wall: 55175.6, 0.0229653/step, 22.9398 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3663000 6348.3322 12157.0657 4927.4656 280.8067 -113508.3604 1410.3990 3.4930 0.0000 35067.5382 -53313.2600 307.2400 -88380.7982 -53125.2882 308.6648 -11550.7234 419.6295 454908.6528 11.9114 13.9559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3663000 WRITING COORDINATES TO DCD FILE AT STEP 3663000 WRITING COORDINATES TO RESTART FILE AT STEP 3663000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3663000 FINISHED WRITING RESTART VELOCITIES SMD 3663100 -11.8414 -5.59069 -30.6617 0 0 -205.425 PRESSURE: 3663100 -11606.6 121.63 -273.202 121.63 -12014.5 323.391 -268.243 303.321 -13360.5 GPRESSURE: 3663100 568.923 155.958 -111.471 123.444 296.156 128.014 -174.819 288.465 -1240.58 PRESSAVG: 3663100 701.146 26.0605 10.2177 26.0605 346.029 152.124 10.6752 136.274 -1048.91 GPRESSAVG: 3663100 707.197 32.3778 16.1083 25.2862 348.071 164.494 -2.52951 128.045 -1050.27 ENERGY: 3663100 6476.9710 12081.8402 5012.7885 237.9023 -113486.4441 1267.2155 3.7914 0.0000 35116.1916 -53289.7436 307.6662 -88405.9352 -53105.4757 308.4429 -12327.2146 -125.1678 454824.5817 -0.5793 1.6654 SMD 3663200 -11.8862 -5.5467 -30.3014 0 0 -330.945 PRESSURE: 3663200 -11444.4 518.309 43.6762 518.309 -11412.3 -79.2893 54.507 -107.6 -13065 GPRESSURE: 3663200 830.681 269.168 -30.7719 132.359 973.511 -197.961 -52.4437 -102.844 -1008.95 PRESSAVG: 3663200 656.895 83.0683 12.7611 83.0683 470.502 39.3644 20.9344 12.4542 -1009.63 GPRESSAVG: 3663200 660.23 80.6008 2.71647 81.6559 468.494 38.6933 26.1334 12.8143 -1008.19 ENERGY: 3663200 6423.8832 12140.5342 5004.3942 252.3186 -113279.4928 1114.9172 3.3885 0.0000 34975.7437 -53364.3133 306.4357 -88340.0570 -53187.1268 308.1374 -11973.9227 265.0819 454973.8056 39.2559 40.1799 LDB: ============= START OF LOAD BALANCING ============== 55187.8 LDB: ============== END OF LOAD BALANCING =============== 55187.8 SMD 3663300 -11.6847 -5.40793 -30.7453 0 0 -177.07 PRESSURE: 3663300 -11655 -8.30736 267.102 -8.30736 -12014 278.618 278.511 244.344 -13006 GPRESSURE: 3663300 484.599 -51.55 179.287 47.8965 603.463 209.169 -99.792 236.347 -837.917 PRESSAVG: 3663300 588.433 61.1528 17.7705 61.1528 407.887 169.618 30.7191 136.467 -1041.74 GPRESSAVG: 3663300 585.737 64.8103 21.7998 65.2719 405.585 156.853 27.0649 131.926 -1036.27 ENERGY: 3663300 6340.2616 12235.2745 4993.4760 251.7742 -113160.5781 1125.4966 3.1708 0.0000 34883.1359 -53327.9887 305.6243 -88211.1245 -53145.3918 308.4081 -12225.0184 83.3818 454920.8689 -15.1399 -14.9842 LDB: ============= START OF LOAD BALANCING ============== 55190.1 LDB: TIME 55190.1 LOAD: AVG 1.51065 MAX 1.53654 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22844 LDB: TIME 55190.1 LOAD: AVG 1.51065 MAX 1.53654 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22844 LDB: ============== END OF LOAD BALANCING =============== 55190.1 SMD 3663400 -11.2731 -5.42751 -30.7212 0 0 -185.786 PRESSURE: 3663400 -12214.2 -150.806 347.048 -150.806 -12394.8 -67.844 357.282 -103.622 -13521.6 GPRESSURE: 3663400 192.625 -163.937 226.843 -175.333 45.4955 -198.774 285.383 -201.547 -1213.55 PRESSAVG: 3663400 640.957 47.2368 16.4874 47.2368 374.039 -95.8284 27.4311 -128.998 -1028.76 GPRESSAVG: 3663400 648.934 46.8963 19.7094 49.8739 366.19 -93.3249 35.5801 -132.334 -1025.8 ENERGY: 3663400 6382.7038 12187.9893 5034.3001 236.1471 -113365.4331 1277.3290 4.4840 0.0000 34924.1518 -53318.3280 305.9837 -88242.4798 -53131.7393 307.7970 -12710.2186 -325.1427 454798.8258 -4.5883 -3.5593 SMD 3663500 -11.3711 -5.31589 -30.5153 0 0 -257.654 PRESSURE: 3663500 -11740 73.9207 251.349 73.9207 -12120.1 -203.233 255.869 -244.999 -12886.9 GPRESSURE: 3663500 979.98 -45.2733 90.569 46.0896 193.9 -189.382 3.21434 -187.603 -805.121 PRESSAVG: 3663500 682.269 131.222 150.424 131.222 365.587 -95.6304 156.868 -133.569 -1012.24 GPRESSAVG: 3663500 670.836 122.323 151.425 131.142 366.808 -93.1927 159.007 -125.543 -1006.67 ENERGY: 3663500 6337.0150 12232.3112 5049.5840 244.1938 -113328.4265 1235.9994 4.8643 0.0000 34937.0815 -53287.3772 306.0970 -88224.4587 -53095.3496 306.7609 -12249.0095 122.9196 455394.5187 11.8738 10.3233 SMD 3663600 -11.6787 -5.21293 -30.464 0 0 -275.847 PRESSURE: 3663600 -11277.3 449.51 260.727 449.51 -11701.8 -22.8084 260.856 -63.1207 -12664.6 GPRESSURE: 3663600 1180.72 315.849 187.272 285.509 567.14 -298.907 -10.1042 -92.4257 -849.197 PRESSAVG: 3663600 757.241 131.517 174.146 131.517 317.51 -40.7736 177.717 -81.0435 -1082.24 GPRESSAVG: 3663600 762.841 141.934 178.203 128.56 327.593 -49.5119 172.94 -90.8594 -1095.19 ENERGY: 3663600 6319.5789 12192.6140 4964.3667 254.0262 -113709.0141 1518.8979 4.2999 0.0000 35168.8858 -53286.3447 308.1279 -88455.2305 -53100.8088 308.0478 -11881.2418 299.5541 455014.3362 -2.4961 -1.5848 SMD 3663700 -11.8423 -5.66641 -30.3131 0 0 -328.597 PRESSURE: 3663700 -11997.9 264.601 -23.7842 264.601 -12190.6 92.2053 -17.871 63.0782 -13357 GPRESSURE: 3663700 172.12 211.089 -81.7761 256.577 61.4537 -23.4444 -61.4715 -19.5602 -1429.17 PRESSAVG: 3663700 659.666 90.3723 148.087 90.3723 301.117 -18.7766 150.876 -53.2093 -1053.74 GPRESSAVG: 3663700 655.881 75.6763 135.232 93.0805 291.607 -15.3495 152.015 -42.8812 -1048.07 ENERGY: 3663700 6465.7807 12121.4312 5009.9147 235.9919 -113297.2729 1140.7669 3.5094 0.0000 34959.8463 -53360.0319 306.2964 -88319.8781 -53174.8716 308.3929 -12515.1757 -398.5317 456124.0117 -30.9852 -33.5274 SMD 3663800 -11.992 -5.68671 -29.8397 0 0 -493.411 PRESSURE: 3663800 -11128.9 385.383 -89.6067 385.383 -11855.7 68.6912 -82.682 31.9531 -13345 GPRESSURE: 3663800 766.389 407.313 -156.083 236.328 375.346 -34.5305 -182.982 9.75808 -1135.49 PRESSAVG: 3663800 682.433 57.6288 88.4264 57.6288 316.763 -73.9917 93.526 -107.131 -962.407 GPRESSAVG: 3663800 680.496 69.6419 88.8748 50.0718 322.276 -66.4862 95.8052 -109.058 -961.792 ENERGY: 3663800 6306.7278 12173.9445 4986.8748 251.0115 -113530.8744 1239.4974 3.3251 0.0000 35166.0426 -53403.4506 308.1030 -88569.4932 -53218.9145 308.0785 -12109.9031 2.0823 455954.9264 12.2631 13.6603 SMD 3663900 -11.8062 -5.61148 -30.2734 0 0 -343.085 PRESSURE: 3663900 -11439.2 416.378 146.657 416.378 -12014.9 -331.801 148.829 -369.135 -13475.4 GPRESSURE: 3663900 794.435 203.032 18.5179 127.499 218.393 -186.936 135.743 -304.636 -1032.3 PRESSAVG: 3663900 804.205 70.0037 140.789 70.0037 220.523 -37.1391 144.557 -75.2986 -990.27 GPRESSAVG: 3663900 808.3 73.1789 140.445 75.4463 226.315 -41.3227 149.866 -70.1613 -986.888 ENERGY: 3663900 6400.3042 12102.0910 4980.9982 251.2637 -113847.6208 1429.7053 3.4685 0.0000 35364.2065 -53315.5834 309.8392 -88679.7899 -53128.6159 308.0167 -12309.8265 -6.4890 455783.6848 11.4861 15.9089 SMD 3664000 -11.7985 -5.11657 -30.3314 0 0 -323.295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3664000 -11121.4 152.864 -157.642 152.864 -11461.7 38.5848 -151.142 10.7242 -13204.7 GPRESSURE: 3664000 1076.48 162.181 -149.135 67.5262 1104.24 39.3218 -126.972 38.8524 -889.892 PRESSAVG: 3664000 738.95 12.1824 181.301 12.1824 306.921 43.1477 188.119 9.65768 -1099.95 GPRESSAVG: 3664000 740.292 8.05254 186.922 10.4159 311.823 40.0261 188.165 16.7673 -1102.23 TIMING: 3664000 CPU: 55198.6, 0.0230253/step Wall: 55198.6, 0.0230253/step, 22.9933 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3664000 6388.1486 12308.5485 4997.7071 255.9717 -113665.3149 1423.6708 2.6986 0.0000 35059.5249 -53229.0447 307.1698 -88288.5696 -53048.2536 308.3527 -11929.2909 430.2764 456482.6684 -18.0273 -16.7042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3664000 WRITING COORDINATES TO DCD FILE AT STEP 3664000 WRITING COORDINATES TO RESTART FILE AT STEP 3664000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3664000 FINISHED WRITING RESTART VELOCITIES SMD 3664100 -11.6211 -5.50919 -30.5056 0 0 -263.118 PRESSURE: 3664100 -11719.3 -270.832 -64.3443 -270.832 -12828.7 -120.352 -58.3556 -131.717 -13956.2 GPRESSURE: 3664100 430.995 -247.478 -27.5366 -190.873 -20.5903 -8.88042 131.016 -31.0489 -1806.55 PRESSAVG: 3664100 779.192 59.7857 39.3104 59.7857 334.95 97.447 46.0719 77.8285 -1012.76 GPRESSAVG: 3664100 776.281 57.3725 45.0087 57.9459 328.094 92.8615 40.7512 73.5972 -1013.19 ENERGY: 3664100 6460.6534 12386.0289 5007.3902 269.5332 -113495.5572 1249.5870 1.5654 0.0000 34878.0140 -53242.7852 305.5795 -88120.7992 -53060.0100 308.5296 -12834.7234 -465.3835 456449.4198 33.7925 30.3947 SMD 3664200 -11.9123 -5.4693 -30.4058 0 0 -298.139 PRESSURE: 3664200 -11194.9 -157.124 263.109 -157.124 -12273.4 -183.876 268.227 -192.22 -13719.3 GPRESSURE: 3664200 810.075 -70.7008 198.258 -197.272 290.955 -70.173 290.911 -128.098 -1297.47 PRESSAVG: 3664200 684.092 -52.2736 173.008 -52.2736 325.271 -81.9236 176.035 -92.7245 -1052.93 GPRESSAVG: 3664200 681.108 -56.5322 163.404 -34.5951 317.71 -64.1271 182.848 -105.826 -1058.13 ENERGY: 3664200 6478.2738 12194.9397 5013.1117 266.6732 -113606.4116 1228.9038 1.2372 0.0000 35214.5582 -53208.7140 308.5281 -88423.2722 -53020.0990 308.1473 -12395.8643 -65.4803 456745.8766 -14.5218 -19.7703 SMD 3664300 -11.6822 -5.47442 -30.7801 0 0 -168.465 PRESSURE: 3664300 -11355.3 -234.276 97.9868 -234.276 -11856.2 325.84 105.943 317.356 -13227.8 GPRESSURE: 3664300 994.883 -29.6001 73.7193 -41.0393 322.907 247.193 85.9893 125.124 -1052.96 PRESSAVG: 3664300 691.623 -19.518 147.117 -19.518 319.77 -123.949 154.734 -130.408 -1111.34 GPRESSAVG: 3664300 699.518 -21.9524 151.991 -35.7038 321.438 -138.841 141.734 -120.644 -1112.44 ENERGY: 3664300 6385.7500 12168.4775 5006.3103 253.1392 -113551.3802 1325.0866 1.9566 0.0000 35148.4610 -53262.1990 307.9490 -88410.6600 -53080.9871 308.4855 -12146.4161 88.2771 456548.1237 -33.3171 -30.4944 SMD 3664400 -11.7891 -5.36733 -30.4613 0 0 -279.553 PRESSURE: 3664400 -11734 -191.525 24.8769 -191.525 -12307.3 -71.7225 25.1833 -95.6845 -13660.3 GPRESSURE: 3664400 363.623 -166.73 152.296 -34.1011 -300.246 -95.4215 90.3089 -37.5375 -1662.95 PRESSAVG: 3664400 726.031 -21.1323 160.617 -21.1323 276.815 -6.54245 165.858 -21.6838 -910.292 GPRESSAVG: 3664400 724.472 -21.2561 157.421 -16.9436 278.009 4.62055 169.149 -20.108 -909.299 ENERGY: 3664400 6406.8403 12178.7272 5012.8863 263.9037 -113422.6276 1119.2559 2.2559 0.0000 35225.5634 -53213.1949 308.6245 -88438.7583 -53028.3137 307.7241 -12567.2046 -533.1895 457037.6228 30.8512 31.0609 SMD 3664500 -12.0524 -5.50743 -30.2966 0 0 -337.111 PRESSURE: 3664500 -11152.6 41.5717 -5.22204 41.5717 -11535.4 -347.295 0.769169 -372.024 -13368 GPRESSURE: 3664500 962.153 -69.8627 52.2974 97.1561 421.791 -298.112 216.625 -206.391 -1221.24 PRESSAVG: 3664500 824.863 80.6883 151.511 80.6883 262.67 -105.595 152.908 -130.952 -969.421 GPRESSAVG: 3664500 820.734 89.7266 157.536 78.4581 268.893 -109.45 134.412 -133.169 -968.369 ENERGY: 3664500 6464.2486 12244.7802 4972.0940 263.0520 -113781.7988 1519.1132 2.0500 0.0000 35164.3290 -53152.1317 308.0880 -88316.4607 -52966.8915 309.1657 -12018.6763 54.2335 456297.7506 39.3705 40.4194 SMD 3664600 -12.0376 -5.20213 -30.31 0 0 -332.809 PRESSURE: 3664600 -11283.4 30.5458 75.9649 30.5458 -11764.6 -411.344 78.7071 -431.982 -13046.5 GPRESSURE: 3664600 1108.36 -146.264 76.267 22.186 271.6 -84.8386 18.5597 -265.575 -968.54 PRESSAVG: 3664600 809.982 50.7435 94.5169 50.7435 146.485 -24.2161 101.65 -43.5363 -1006.13 GPRESSAVG: 3664600 810.452 44.0991 84.3056 50.8631 148.261 -30.4935 120.395 -43.9295 -993.557 ENERGY: 3664600 6325.8819 12253.5145 4983.2918 241.5458 -113284.7753 1143.4439 0.9877 0.0000 35116.7670 -53219.3426 307.6713 -88336.1096 -53033.6422 308.5675 -12031.4872 137.1415 456258.8752 -16.5534 -11.6148 SMD 3664700 -11.7685 -5.55808 -30.7378 0 0 -184.55 PRESSURE: 3664700 -11539.2 292.271 202.219 292.271 -11816.4 -133.873 203.372 -150.127 -13398.3 GPRESSURE: 3664700 886.486 92.5222 -94.1734 193.792 467.361 -90.0386 65.6475 -163.731 -1019.92 PRESSAVG: 3664700 839.151 25.9079 113.161 25.9079 213.788 0.493118 114.141 -19.6668 -1024.31 GPRESSAVG: 3664700 844.072 24.0307 115.878 41.3746 207.488 2.54244 110.126 -22.7505 -1023.68 ENERGY: 3664700 6490.1698 12307.3642 4943.5359 259.8692 -113445.6720 1153.8353 0.7894 0.0000 35204.0085 -53086.0996 308.4356 -88290.1081 -52898.7750 308.1911 -12251.3171 111.3082 455984.7449 9.5434 9.2937 SMD 3664800 -11.8387 -5.61119 -30.7389 0 0 -184.495 PRESSURE: 3664800 -11552.9 44.4511 227.182 44.4511 -12228.3 77.4021 231.358 65.5365 -13595.6 GPRESSURE: 3664800 553.988 30.9087 102.312 113.431 155.031 20.4243 132.966 67.948 -1490.46 PRESSAVG: 3664800 795.417 1.34363 23.8739 1.34363 240.502 -60.0263 28.6425 -76.4486 -1023.18 GPRESSAVG: 3664800 798.9 7.78574 29.425 -8.86142 230.076 -59.2841 32.9677 -80.4359 -1033.93 ENERGY: 3664800 6424.4972 12341.0910 5025.7216 241.1573 -113187.7910 967.6588 1.3861 0.0000 35145.3070 -53040.9721 307.9213 -88186.2790 -52853.8755 309.0119 -12458.9492 -260.4785 456839.3187 4.2480 -1.6517 SMD 3664900 -11.6612 -5.77718 -30.515 0 0 -262.62 PRESSURE: 3664900 -11682 -23.8863 -34.6174 -23.8863 -12443.1 36.061 -28.392 22.8708 -13362.5 GPRESSURE: 3664900 609.658 -33.6589 168.144 -121.076 246.562 -130.076 144.141 84.7913 -1120.38 PRESSAVG: 3664900 824.521 25.285 153.162 25.285 263.957 -5.50046 157.151 -14.9371 -996.925 GPRESSAVG: 3664900 827.45 18.4754 167.384 16.5051 268.014 -13.7781 164.126 -5.40465 -998.987 ENERGY: 3664900 6452.8261 12360.9502 5053.6269 251.2540 -113629.1365 1181.2954 2.2251 0.0000 35244.9352 -53082.0237 308.7942 -88326.9588 -52896.9399 309.4762 -12495.8479 -88.0522 455651.2795 30.5176 32.1590 SMD 3665000 -11.7206 -5.89748 -30.3896 0 0 -306.553 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3665000 -11647 -98.3562 219.835 -98.3562 -12472.8 20.2074 227.619 1.66515 -13613.3 GPRESSURE: 3665000 706.888 -81.1205 176.516 56.3269 -41.0772 118.072 123.331 192.692 -1080.21 PRESSAVG: 3665000 717.947 25.2099 66.8865 25.2099 341.362 -35.7856 73.5284 -53.9736 -1022.45 GPRESSAVG: 3665000 716.31 24.8371 50.0988 28.8118 343.791 -25.765 70.721 -59.22 -1018.52 TIMING: 3665000 CPU: 55221.6, 0.0229875/step Wall: 55221.6, 0.0229875/step, 22.9491 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3665000 6390.0134 12254.2772 5014.0773 246.3953 -113696.9330 1195.9450 1.6945 0.0000 35583.0246 -53011.5057 311.7563 -88594.5303 -52820.8050 309.8003 -12577.6650 -138.1331 456450.9112 12.2848 13.8589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3665000 WRITING COORDINATES TO DCD FILE AT STEP 3665000 WRITING COORDINATES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART VELOCITIES SMD 3665100 -11.5941 -5.74448 -30.5565 0 0 -248.904 PRESSURE: 3665100 -11483.7 52.8717 92.7045 52.8717 -11869.8 106.721 105.926 79.7722 -12385.6 GPRESSURE: 3665100 801.774 53.9772 89.3796 114.636 269.176 236.318 185.166 152.591 -618.854 PRESSAVG: 3665100 682.615 14.4848 144.362 14.4848 252.238 -4.86282 156.595 -26.3164 -944.682 GPRESSAVG: 3665100 675.771 17.0474 148.596 13.0179 246.366 -7.64325 147.289 -23.394 -946.674 ENERGY: 3665100 6333.8219 12287.8240 4998.8618 232.0240 -113617.1572 1469.8868 2.8061 0.0000 35234.8220 -53057.1106 308.7056 -88291.9326 -52866.1016 310.3764 -11913.0324 150.6985 455531.2336 -3.2763 -8.1791 SMD 3665200 -11.5644 -5.58402 -30.4452 0 0 -287.912 PRESSURE: 3665200 -12099.5 155.225 194.918 155.225 -12081.6 -152.852 208.504 -172.79 -13381.7 GPRESSURE: 3665200 119.517 -81.4106 133.424 -141.936 149.622 -114.937 276.589 -204.917 -1187.01 PRESSAVG: 3665200 699.144 -9.09215 123.427 -9.09216 229.447 -88.1768 134.463 -112.518 -866.726 GPRESSAVG: 3665200 704.551 -1.64645 110.254 -6.80579 231.876 -85.2448 148.264 -121.112 -870.815 ENERGY: 3665200 6409.7465 12290.1418 5002.8917 245.5869 -113381.7244 1067.7033 2.0615 0.0000 35271.2623 -53092.3304 309.0249 -88363.5927 -52902.9060 309.2909 -12520.9611 -305.9563 456821.8897 20.6217 21.8706 SMD 3665300 -12.0381 -5.76378 -30.3375 0 0 -325.668 PRESSURE: 3665300 -11341.5 86.1454 -1.31751 86.1454 -12158.9 -13.9346 8.89198 -28.6501 -13020 GPRESSURE: 3665300 950.812 -42.1453 199.997 -21.5979 376.028 54.1151 104.468 -10.3012 -833.26 PRESSAVG: 3665300 703.394 -18.1965 73.4993 -18.1965 320.603 -5.16725 82.1195 -24.806 -963.35 GPRESSAVG: 3665300 696.988 -11.7734 93.068 -18.0758 325.834 -0.138877 64.8696 -22.7906 -951.184 ENERGY: 3665300 6408.7704 12185.8873 5019.7567 257.0868 -113585.4876 1374.2595 1.7181 0.0000 35267.0175 -53070.9911 308.9877 -88338.0087 -52886.3502 309.3788 -12173.4571 164.5264 456266.0036 20.2155 23.8791 SMD 3665400 -11.8679 -5.82538 -30.3046 0 0 -337.46 PRESSURE: 3665400 -10895.4 -114.077 -377.052 -114.077 -11690.8 -5.85283 -365.47 -18.585 -12859.7 GPRESSURE: 3665400 1164.78 -235.596 -64.9871 -95.3794 660.677 71.5386 -35.0824 -136.952 -1001.55 PRESSAVG: 3665400 724.824 -83.0081 100.499 -83.0081 297.999 42.3112 109.787 26.6839 -1053.6 GPRESSAVG: 3665400 718.423 -99.1131 96.1803 -72.8413 293.753 35.1852 117.806 30.3999 -1057.08 ENERGY: 3665400 6376.2376 12422.2080 5034.6745 249.6250 -113757.3202 1407.6429 1.9292 0.0000 35141.2631 -53123.7398 307.8859 -88265.0029 -52936.0466 308.3004 -11815.3101 274.6369 454857.0975 -10.2590 -14.9681 SMD 3665500 -11.4228 -5.78124 -30.6359 0 0 -222.732 PRESSURE: 3665500 -11517.3 -298.238 -106.082 -298.238 -11490.6 -186.663 -98.71 -201.312 -13015.5 GPRESSURE: 3665500 668.297 -19.7464 43.9231 -125.183 528.807 -108.331 -138.395 -215.554 -1193.74 PRESSAVG: 3665500 770.289 -33.6483 102.749 -33.6483 306.654 22.2453 112.682 10.7723 -1050.76 GPRESSAVG: 3665500 777.279 -19.2135 100.739 -44.3097 311.564 23.9051 119.567 17.6778 -1058.77 ENERGY: 3665500 6392.7658 12179.1441 5026.6142 227.2590 -113139.6941 1015.7808 0.7509 0.0000 35148.3701 -53149.0092 307.9482 -88297.3793 -52963.2672 308.6634 -12007.8128 1.1213 455176.8212 8.7287 10.0231 SMD 3665600 -11.5194 -5.78442 -30.46 0 0 -284.178 PRESSURE: 3665600 -11514 -510.039 50.1787 -510.039 -11670.1 41.6312 53.282 13.8345 -12480.3 GPRESSURE: 3665600 625.649 -266.942 181.979 -209.041 916.815 -157.571 165.471 -65.809 -746.519 PRESSAVG: 3665600 663.256 34.9105 52.5534 34.9105 352.91 -28.0979 56.1057 -50.7263 -977.749 GPRESSAVG: 3665600 677.038 36.9746 45.5692 39.6967 350.171 -19.367 48.6657 -63.8066 -973.404 ENERGY: 3665600 6350.7916 12268.1632 5002.1205 245.1166 -113863.4534 1456.4800 1.4523 0.0000 35493.0573 -53046.2719 310.9681 -88539.3292 -52850.0407 308.9999 -11888.1191 265.3150 454798.9890 12.8056 17.9351 SMD 3665700 -11.128 -5.80591 -30.6804 0 0 -207.954 PRESSURE: 3665700 -10818.3 131.417 -244.832 131.417 -11993 -4.42219 -246.915 -27.1564 -13367.6 GPRESSURE: 3665700 1424 23.0666 -254.701 -35.9826 361.317 -47.2761 -101.552 99.788 -1169.47 PRESSAVG: 3665700 707.527 -16.4713 13.8751 -16.4713 241.3 62.2026 15.6275 35.6032 -947.16 GPRESSAVG: 3665700 698.818 -31.1568 19.8607 -17.2261 236.452 62.1336 12.2933 40.3058 -952.541 ENERGY: 3665700 6456.4713 12317.6021 5015.7795 237.0950 -113600.9155 1508.6503 1.1486 0.0000 35059.6463 -53004.5225 307.1708 -88064.1689 -52819.6941 309.7659 -12059.6088 205.2850 456082.2699 0.5561 -5.7567 SMD 3665800 -11.5204 -5.7892 -30.91 0 0 -128.524 PRESSURE: 3665800 -11885.7 346.74 241.631 346.74 -12118.8 22.929 240.306 14.2712 -13357.9 GPRESSURE: 3665800 709.865 43.4157 321.263 163.228 375.437 9.1764 227.909 61.8757 -1055.69 PRESSAVG: 3665800 790.351 38.9205 74.0465 38.9205 259.603 -25.9211 72.0112 -41.5561 -1080.33 GPRESSAVG: 3665800 789.626 38.0911 75.2635 35.9767 259.325 -37.9623 79.1148 -34.6907 -1069.97 ENERGY: 3665800 6445.8246 12424.7521 5029.5895 244.9918 -113742.8049 1517.8403 1.7880 0.0000 35097.9432 -52980.0754 307.5063 -88078.0186 -52791.8671 310.0318 -12454.1063 9.8695 456747.2851 -10.1261 -7.0073 SMD 3665900 -11.2411 -5.47379 -30.5845 0 0 -241.947 PRESSURE: 3665900 -11322.5 -28.1355 372.527 -28.1355 -12437.8 36.3859 367.103 24.3503 -13219.9 GPRESSURE: 3665900 920.169 -96.3689 353.399 -104.382 162.035 117.031 334.646 -87.1653 -1053.68 PRESSAVG: 3665900 780.489 18.676 149.434 18.676 254.274 14.8427 147.045 8.16627 -1115.91 GPRESSAVG: 3665900 775.653 16.1748 146.21 28.9784 257.845 16.9079 142.198 11.5155 -1115.47 ENERGY: 3665900 6431.5686 12302.3768 5016.4437 240.2845 -113579.2478 1263.7664 1.8364 0.0000 35344.8214 -52978.1499 309.6693 -88322.9713 -52793.0458 310.0822 -12326.7238 9.5067 455399.7873 -27.0499 -27.3236 SMD 3666000 -11.4065 -5.1602 -30.8254 0 0 -158.629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3666000 -11649.8 266.981 207.764 266.981 -12297.4 -123.986 195.249 -145.058 -13648.9 GPRESSURE: 3666000 791.416 85.0263 160.331 106.539 259.264 -119.689 153.754 -38.0482 -1525.77 PRESSAVG: 3666000 811.029 9.23951 223.97 9.23951 165.018 -45.7932 216.175 -59.9191 -1025.82 GPRESSAVG: 3666000 812.355 18.8926 236.405 -8.81244 164.335 -38.306 198.245 -59.9521 -1036.54 TIMING: 3666000 CPU: 55244.5, 0.0229307/step Wall: 55244.5, 0.0229307/step, 22.8862 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3666000 6515.0300 12171.2214 5068.5620 243.8634 -113665.2774 1283.1883 2.4960 0.0000 35267.4060 -53113.5102 308.9911 -88380.9162 -52935.2723 309.5285 -12532.0512 -158.3624 455611.3138 -16.5919 -19.9500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3666000 WRITING COORDINATES TO DCD FILE AT STEP 3666000 WRITING COORDINATES TO RESTART FILE AT STEP 3666000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3666000 FINISHED WRITING RESTART VELOCITIES SMD 3666100 -11.6817 -5.25618 -30.825 0 0 -159.09 PRESSURE: 3666100 -10862.1 157.534 70.5816 157.534 -11932.7 171.49 64.9929 142.684 -13260.4 GPRESSURE: 3666100 1105.22 67.6909 193.027 19.5287 505.329 62.167 151.821 354.464 -1226 PRESSAVG: 3666100 724.263 35.0974 149.847 35.0974 234.233 -24.6105 143.823 -52.6337 -1009.87 GPRESSAVG: 3666100 723.808 38.3773 129.641 36.2797 239.967 -28.7269 169.466 -52.5483 -1008.91 ENERGY: 3666100 6472.4029 12290.6418 4996.5467 250.5852 -113753.7380 1427.6168 2.8466 0.0000 35139.0122 -53174.0858 307.8662 -88313.0979 -52993.0077 308.6821 -12018.4062 128.1805 455481.5089 -17.1247 -15.0437 SMD 3666200 -11.5645 -5.18997 -30.7366 0 0 -190.165 PRESSURE: 3666200 -11386.1 -0.993883 328.618 -0.993883 -12128.1 424.984 326.295 415.363 -13301.3 GPRESSURE: 3666200 759.509 -80.2582 15.7513 48.6672 481.636 259.594 232.964 254.002 -1168.69 PRESSAVG: 3666200 820.191 78.3304 153.323 78.3304 205.817 -33.3511 151.281 -53.2749 -1001.31 GPRESSAVG: 3666200 821.221 71.9299 156.839 83.5486 212.277 -38.4887 132.174 -52.1245 -1001.3 ENERGY: 3666200 6464.4304 12156.7350 5028.3282 253.4224 -113983.5967 1560.9214 1.6443 0.0000 35403.7157 -53114.3994 310.1853 -88518.1151 -52921.6223 309.4581 -12271.8347 24.1517 456187.3175 8.2313 10.7342 SMD 3666300 -12.0086 -5.04868 -30.6473 0 0 -221.53 PRESSURE: 3666300 -11389.2 -211.621 254.108 -211.621 -12400.3 168.895 249.836 169.048 -12982.8 GPRESSURE: 3666300 876.25 -377.777 167.563 -88.6459 111.108 97.4859 176.583 18.3274 -912.314 PRESSAVG: 3666300 801.477 80.9001 141.842 80.9001 206.692 36.553 139.703 34.5507 -1066.84 GPRESSAVG: 3666300 799.653 79.6406 138.593 87.2434 201.377 41.6776 138.766 25.8418 -1061.25 ENERGY: 3666300 6454.1313 12364.5135 5007.5412 243.9345 -113819.8601 1471.1770 1.1308 0.0000 35264.2534 -53013.1785 308.9635 -88277.4319 -52827.1850 309.7953 -12257.4187 25.0143 456274.6903 -19.5570 -20.0740 SMD 3666400 -12.4902 -5.32375 -30.1703 0 0 -387.587 PRESSURE: 3666400 -11405.6 111.068 93.5141 111.068 -12132.3 411.28 94.5603 390.873 -13459.1 GPRESSURE: 3666400 729.329 125.551 50.6047 -102.938 -42.1214 368.371 -61.9175 234.797 -1354.98 PRESSAVG: 3666400 867.791 77.0764 218.065 77.0764 144.865 35.7252 217.269 24.0396 -1068.82 GPRESSAVG: 3666400 874.792 85.7782 228.332 59.8881 133.891 36.2911 230.475 21.9531 -1067.64 ENERGY: 3666400 6466.8742 12222.6530 5005.1496 241.3834 -113532.9483 1272.3108 1.7909 0.0000 35261.4288 -53061.3576 308.9387 -88322.7864 -52881.4506 309.8123 -12332.3428 -222.5897 456367.6354 -18.7230 -19.6520 SMD 3666500 -12.3056 -4.8462 -30.3645 0 0 -320.466 PRESSURE: 3666500 -11425.6 -96.6096 295.307 -96.6096 -12187.9 229.842 285.934 211.772 -13662.2 GPRESSURE: 3666500 793.232 -198.862 318.342 -126.137 153.196 100.389 309.534 7.06466 -1205.35 PRESSAVG: 3666500 829.829 16.5993 220.705 16.5993 277.296 70.3587 217.221 50.9036 -1175.91 GPRESSAVG: 3666500 827.353 11.4559 212.639 24.6784 284.321 67.7365 213.161 60.0773 -1176.36 ENERGY: 3666500 6521.7011 12233.8181 5034.0301 256.3380 -113816.4051 1382.7256 2.6988 0.0000 35327.4984 -53057.5950 309.5176 -88385.0934 -52869.7592 309.9929 -12425.2458 -86.3057 456019.2125 -22.9298 -21.5633 SMD 3666600 -11.887 -4.68952 -30.7948 0 0 -171.326 PRESSURE: 3666600 -11119.4 -188.739 -46.3659 -188.739 -11816 103.524 -45.2992 93.1091 -13516.9 GPRESSURE: 3666600 1162.67 -242.676 94.4759 -207.286 263.782 73.0876 96.7954 -6.57211 -1079.68 PRESSAVG: 3666600 869.458 -112.711 54.4677 -112.711 339.085 146.745 50.2943 133.489 -1073.27 GPRESSAVG: 3666600 864.715 -114.491 68.7954 -111.707 340.213 148.973 42.6057 126.233 -1073.13 ENERGY: 3666600 6500.7360 12277.8476 5020.4220 262.1862 -113811.2427 1430.1251 1.9495 0.0000 35205.2473 -53112.7292 308.4465 -88317.9765 -52928.5868 309.3200 -12150.7795 115.5899 455346.5243 45.0922 43.9331 SMD 3666700 -11.2645 -5.11084 -30.7562 0 0 -185.083 PRESSURE: 3666700 -11344.5 239.202 166.273 239.202 -11290.4 -178.314 173.039 -198.593 -12987.5 GPRESSURE: 3666700 726.059 10.68 -7.98944 135.537 752.216 -216.778 69.6087 17.6828 -699.474 PRESSAVG: 3666700 770.704 -111.459 190.157 -111.459 357.103 32.2461 193.693 17.8919 -1184.69 GPRESSAVG: 3666700 765.798 -108.572 176.636 -113.156 358.132 34.4359 211.223 25.1631 -1181.82 ENERGY: 3666700 6437.4551 12200.4231 4928.2300 242.6664 -113798.5343 1500.4738 1.7829 0.0000 35335.6696 -53151.8334 309.5892 -88487.5030 -52959.8129 309.3999 -11874.1216 259.6006 454554.9505 -18.9603 -19.2977 SMD 3666800 -11.4261 -5.50324 -30.9147 0 0 -130.374 PRESSURE: 3666800 -11541.5 -251.269 -120.226 -251.269 -12043.2 118.757 -115.148 90.0449 -13332.5 GPRESSURE: 3666800 630.797 -175.484 -70.3635 -241.074 536.088 115.553 -154.028 174.859 -1105.96 PRESSAVG: 3666800 657.304 15.9934 94.1001 15.9934 385.425 30.9485 100.609 4.33788 -1106.18 GPRESSAVG: 3666800 665.033 15.2093 98.169 23.0626 391.228 27.8468 89.9759 -1.72624 -1111.97 ENERGY: 3666800 6517.6532 12214.0544 4984.3048 233.2834 -113272.3544 1074.5660 1.9893 0.0000 35107.8409 -53138.6624 307.5931 -88246.5033 -52955.1022 309.6242 -12305.7472 20.3077 455288.7906 -21.1488 -18.5700 SMD 3666900 -11.8224 -5.30267 -30.478 0 0 -282.442 PRESSURE: 3666900 -11587.1 -299.281 143.684 -299.281 -12431.8 441.162 152.372 410.671 -13206.7 GPRESSURE: 3666900 657.567 -123.175 115.337 -57.4633 111.311 361.164 132.791 360.994 -1147.96 PRESSAVG: 3666900 826.482 48.515 79.4249 48.515 361.882 171.972 87.4182 142.915 -1146.37 GPRESSAVG: 3666900 825.401 48.3682 80.0653 48.1399 362.464 168.477 87.3239 143.894 -1148.75 ENERGY: 3666900 6386.1914 12266.0043 4976.0549 240.5503 -113286.8908 1002.7711 2.4167 0.0000 35234.2881 -53178.6138 308.7009 -88412.9020 -52989.7595 308.7718 -12408.5496 -126.3612 456261.4942 13.9970 13.0394 SMD 3667000 -12.0064 -5.22784 -30.2975 0 0 -345.482 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3667000 -11275.5 177.684 -3.06268 177.684 -11990.9 374.104 6.87986 342.68 -12796.5 GPRESSURE: 3667000 877.408 295.127 90.1664 313.742 582.019 136.271 154.301 131.867 -844.083 PRESSAVG: 3667000 689.476 -24.9406 49.1044 -24.9406 324.414 49.4103 57.6946 19.3568 -993.017 GPRESSAVG: 3667000 684.641 -20.3278 53.009 -32.531 311.414 43.1832 52.1973 19.1535 -996.671 TIMING: 3667000 CPU: 55267.6, 0.0230425/step Wall: 55267.6, 0.0230425/step, 22.9913 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3667000 6456.0588 12322.1318 4999.8203 255.4245 -113634.3920 1263.3493 2.1679 0.0000 35163.4722 -53171.9673 308.0805 -88335.4395 -52990.4716 308.7547 -12020.9630 205.1148 455488.7057 6.9578 -0.2057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3667000 WRITING COORDINATES TO DCD FILE AT STEP 3667000 WRITING COORDINATES TO RESTART FILE AT STEP 3667000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3667000 FINISHED WRITING RESTART VELOCITIES SMD 3667100 -11.9542 -5.29525 -30.3845 0 0 -315.601 PRESSURE: 3667100 -11832 -457.073 -19.8373 -457.073 -11855.8 19.8402 -7.77693 -14.4243 -13471.1 GPRESSURE: 3667100 434.25 -362.695 -289.107 -180.615 256.325 -261.255 -111.165 87.7835 -1235.22 PRESSAVG: 3667100 604.69 43.3873 78.3645 43.3873 305.661 -10.7207 90.1498 -43.3295 -903.203 GPRESSAVG: 3667100 612.89 31.9676 70.5545 45.1201 311.213 2.46632 97.0992 -42.3435 -904.017 ENERGY: 3667100 6502.0847 12073.0111 4988.0358 252.6477 -113341.3842 1172.2456 2.9992 0.0000 35160.4620 -53189.8981 308.0541 -88350.3601 -53009.0535 308.8143 -12386.3120 -181.5488 455621.1134 2.3825 6.6949 SMD 3667200 -12.1965 -5.22889 -30.5902 0 0 -244.512 PRESSURE: 3667200 -11732.5 -499.301 229.732 -499.301 -11917.1 200.805 240.526 166.415 -13104.1 GPRESSURE: 3667200 752.853 -320.069 113.441 -240.211 388.525 142.92 219.258 93.4808 -944.821 PRESSAVG: 3667200 684.671 -80.6376 -12.3821 -80.6376 348.324 10.5388 -2.35565 -21.8845 -1097.19 GPRESSAVG: 3667200 680.464 -70.9321 -13.9905 -77.6144 354.347 0.757646 -12.7074 -19.4164 -1088.54 ENERGY: 3667200 6476.5468 12196.5771 5029.9689 252.3608 -113760.1127 1521.3090 2.9328 0.0000 35101.8940 -53178.5233 307.5410 -88280.4174 -52999.4002 308.3858 -12251.2376 65.5188 454749.4497 -21.3990 -17.9084 LDB: ============= START OF LOAD BALANCING ============== 55279.8 LDB: ============== END OF LOAD BALANCING =============== 55279.8 SMD 3667300 -12.3023 -5.40565 -30.2597 0 0 -359.665 PRESSURE: 3667300 -11572.5 282.025 257.73 282.025 -11694.9 292.891 270.897 264.64 -13300.4 GPRESSURE: 3667300 934.387 21.959 113.894 165.33 710.548 180.2 72.3101 92.9314 -960.459 PRESSAVG: 3667300 635.517 -101.043 42.9942 -101.043 380.28 94.3335 54.2647 62.1431 -1006.21 GPRESSAVG: 3667300 640.169 -107.869 51.5451 -91.1023 369.893 95.2434 51.5421 57.0092 -1005.64 ENERGY: 3667300 6332.2619 12222.1867 5045.1247 226.0426 -113451.9265 1161.2761 2.9059 0.0000 35293.0720 -53169.0565 309.2159 -88462.1286 -52977.4606 308.7833 -12189.2592 228.1585 454601.7708 3.1960 1.4723 LDB: ============= START OF LOAD BALANCING ============== 55282.1 LDB: TIME 55282.1 LOAD: AVG 1.51235 MAX 1.5481 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22903 LDB: TIME 55282.1 LOAD: AVG 1.51235 MAX 1.5481 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22903 LDB: ============== END OF LOAD BALANCING =============== 55282.1 SMD 3667400 -12.1978 -5.4623 -30.572 0 0 -251.52 PRESSURE: 3667400 -11687.3 -160.982 294.454 -160.982 -12337.4 -211.239 309.69 -235.328 -13254.1 GPRESSURE: 3667400 415.855 -185.524 -50.7779 -207.617 159.414 -208.111 46.318 -118.424 -1083.82 PRESSAVG: 3667400 597.937 -0.893919 69.5595 -0.893919 273.282 -35.1178 84.4677 -58.7303 -912.526 GPRESSAVG: 3667400 591.962 4.25566 67.6288 -10.6984 279.784 -26.539 97.3051 -57.1719 -914.862 ENERGY: 3667400 6457.7335 12201.6790 5037.8404 242.9371 -113331.9067 1204.1621 2.8951 0.0000 35031.0166 -53153.6429 306.9200 -88184.6595 -52971.1892 308.5589 -12426.2793 -169.5170 456297.2917 -13.7694 -14.3722 SMD 3667500 -12.0767 -5.35321 -30.6314 0 0 -231.21 PRESSURE: 3667500 -11008.8 -270.972 74.6825 -270.972 -12089.5 90.861 85.0651 63.1345 -12325.3 GPRESSURE: 3667500 1236.37 -208.776 194.664 -171.382 478.944 124.37 245.414 12.3647 -439.133 PRESSAVG: 3667500 603.465 -38.8635 68.9146 -38.8635 299.127 -27.9273 81.2818 -52.2697 -868.72 GPRESSAVG: 3667500 608.754 -35.605 68.1028 -34.2718 297.038 -32.7895 80.543 -48.4247 -871.397 ENERGY: 3667500 6360.3727 12274.5204 4997.0589 261.6531 -113500.7627 1252.0241 2.4848 0.0000 35231.8778 -53120.7709 308.6798 -88352.6487 -52932.0640 309.0251 -11807.8550 425.3951 455084.4486 11.2906 11.4646 SMD 3667600 -12.3002 -5.6292 -30.4065 0 0 -309.715 PRESSURE: 3667600 -12078.2 -303.7 -147.229 -303.7 -12211.8 -40.275 -136.661 -65.1333 -13269.4 GPRESSURE: 3667600 274.579 9.86086 -44.6659 -355.647 286.747 -81.063 -186.702 25.1426 -1149.85 PRESSAVG: 3667600 654.04 5.34556 26.2642 5.34556 294.635 -94.8076 36.2755 -119.366 -1028.21 GPRESSAVG: 3667600 654.069 8.71551 27.3839 -3.72983 291.717 -102.765 36.4467 -120.632 -1023.78 ENERGY: 3667600 6442.3671 12344.5605 5019.8799 245.9668 -113570.4059 1277.9591 2.2210 0.0000 35075.4282 -53162.0234 307.3091 -88237.4516 -52979.0071 308.6513 -12519.8002 -196.1742 455201.3124 -26.5114 -25.9978 SMD 3667700 -12.0115 -5.32037 -30.5359 0 0 -265.099 PRESSURE: 3667700 -11657.6 50.6925 -352.721 50.6925 -11832.9 -24.2421 -341.438 -44.6865 -13284.3 GPRESSURE: 3667700 676.369 41.5591 -315.222 196.166 483.613 -116.694 -194.822 -205.39 -1130.93 PRESSAVG: 3667700 753.577 -87.2434 -85.2608 -87.2434 289.219 -57.1193 -75.2423 -79.9171 -977.223 GPRESSAVG: 3667700 755.173 -89.0138 -93.6549 -74.1968 286.854 -53.9397 -74.8498 -86.4745 -982.577 ENERGY: 3667700 6438.2861 12118.0244 5030.4777 250.4087 -113634.9956 1335.5695 2.1632 0.0000 35199.5585 -53260.5076 308.3966 -88460.0660 -53080.7048 308.6197 -12258.2512 9.6839 455058.8068 21.8577 19.8166 SMD 3667800 -12.1825 -5.22227 -30.9747 0 0 -113.01 PRESSURE: 3667800 -11232.1 -271.886 -128.345 -271.886 -11851.5 148.796 -114.787 132.209 -13120.9 GPRESSURE: 3667800 839.691 -105.215 -182.882 -88.3132 453.716 145.792 -7.88283 226.569 -1033.41 PRESSAVG: 3667800 652.353 -81.1903 -30.5069 -81.1903 354.233 -36.0163 -19.0347 -52.0726 -1015.03 GPRESSAVG: 3667800 646.507 -82.6984 -37.8033 -85.9334 356.678 -29.9987 -22.1767 -36.2391 -1014.43 ENERGY: 3667800 6367.0089 12066.6794 5086.0704 260.4488 -113613.2277 1328.1619 2.5472 0.0000 35259.6082 -53242.7029 308.9228 -88502.3111 -53053.7047 308.3127 -12068.1919 86.6673 455822.7188 -2.8154 -3.7493 SMD 3667900 -12.04 -5.5714 -30.5334 0 0 -266.65 PRESSURE: 3667900 -11497.3 70.1695 -113.841 70.1695 -12294.2 -230.148 -100.376 -252.756 -13222.3 GPRESSURE: 3667900 698.404 128.714 21.8717 339.72 -7.79937 -352.028 -123.649 -243.956 -1228.35 PRESSAVG: 3667900 732.183 -2.82456 -69.7721 -2.82456 294.423 -62.8799 -57.4577 -83.8602 -1072.43 GPRESSAVG: 3667900 728.597 -20.8598 -57.6331 1.15949 296.321 -62.7177 -62.9738 -93.7189 -1070.24 ENERGY: 3667900 6374.6751 12271.8271 5022.5364 244.4925 -113164.2891 1121.6639 2.4420 0.0000 34905.4321 -53221.2200 305.8197 -88126.6521 -53029.4868 307.8473 -12337.9487 -179.2480 456523.2510 -15.2739 -15.1086 SMD 3668000 -12.7456 -5.5967 -30.7814 0 0 -180.851 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3668000 -11017.7 -43.3462 -211.622 -43.3462 -12011 -165.876 -194.766 -186.447 -12536.2 GPRESSURE: 3668000 1300.13 -108.28 -54.4722 -82.8887 407.223 -138.561 -11.4735 -199.316 -623.098 PRESSAVG: 3668000 735.784 -36.0912 -49.4097 -36.0912 261.23 10.9969 -32.6703 -10.2209 -984.796 GPRESSAVG: 3668000 736.663 -22.6016 -43.9755 -38.6243 263.658 6.46634 -26.8051 -7.57123 -981.134 TIMING: 3668000 CPU: 55290.6, 0.0230169/step Wall: 55290.6, 0.0230169/step, 22.9594 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3668000 6375.6086 12202.5837 4984.3264 232.4484 -113614.5546 1264.4586 2.1696 0.0000 35343.1355 -53209.8238 309.6546 -88552.9593 -53030.1808 308.5905 -11854.9391 361.4179 455770.0513 4.0724 6.3958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3668000 WRITING COORDINATES TO DCD FILE AT STEP 3668000 WRITING COORDINATES TO RESTART FILE AT STEP 3668000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3668000 FINISHED WRITING RESTART VELOCITIES SMD 3668100 -12.6019 -5.5791 -30.8183 0 0 -168.388 PRESSURE: 3668100 -11780.7 156.426 451.166 156.426 -11986.6 -21.115 460.619 -35.3668 -12950.3 GPRESSURE: 3668100 345.272 0.39129 400.156 128.2 210.399 -5.30977 383.462 -97.2912 -1115.23 PRESSAVG: 3668100 670.072 79.0255 29.0091 79.0255 355.111 -33.3062 40.8118 -50.8744 -1014.42 GPRESSAVG: 3668100 675.903 72.261 20.3596 83.5751 348.89 -27.663 42.6259 -55.0864 -1017.11 ENERGY: 3668100 6318.5705 12206.8587 5000.7624 234.7547 -113399.1597 1240.9694 0.9856 0.0000 35230.0001 -53166.2584 308.6633 -88396.2584 -52976.1000 309.3624 -12239.1876 -186.5207 454801.5506 3.5868 2.5620 SMD 3668200 -12.635 -5.32721 -31.0654 0 0 -82.8891 PRESSURE: 3668200 -11275.2 -255.878 78.03 -255.878 -11616.5 17.4413 82.5926 6.73542 -12409.9 GPRESSURE: 3668200 736.111 -194.679 63.0228 -268.834 449.788 49.4699 147.434 45.8581 -581.946 PRESSAVG: 3668200 652.521 -73.7474 73.4006 -73.7474 304.19 -19.0941 80.2304 -29.8791 -1013.92 GPRESSAVG: 3668200 652.994 -60.7604 68.6323 -81.2645 317.759 -18.9301 72.6705 -31.1963 -1015.35 ENERGY: 3668200 6335.5720 12191.9806 4993.1439 233.2193 -113366.2524 1170.6129 1.8389 0.0000 35209.7841 -53230.1007 308.4862 -88439.8848 -53037.5912 308.7198 -11767.1996 201.3177 455518.3465 -19.0697 -14.8654 SMD 3668300 -12.8717 -5.65771 -30.9244 0 0 -132.207 PRESSURE: 3668300 -11250.4 194.329 88.2942 194.329 -11370.6 362.551 87.0644 351.798 -12965.4 GPRESSURE: 3668300 1177.23 358.797 256.388 118.342 649.566 187.225 356.362 105.844 -872.122 PRESSAVG: 3668300 661.791 -20.4287 39.9815 -20.4287 310.682 -3.87362 40.4248 -16.49 -957.968 GPRESSAVG: 3668300 666.339 -26.0471 40.8799 -27.5885 298.472 -10.6085 41.857 -16.7177 -954.459 ENERGY: 3668300 6313.4542 12142.8405 5056.4396 235.5083 -113821.8143 1396.2219 2.4785 0.0000 35352.9802 -53321.8912 309.7408 -88674.8714 -53131.4628 308.9983 -11862.1651 318.2248 455074.4991 4.8353 3.4507 SMD 3668400 -13.2845 -5.71799 -30.937 0 0 -128.199 PRESSURE: 3668400 -12030.3 -72.5701 159.916 -72.5701 -12429.8 474.011 165.99 457.646 -13393 GPRESSURE: 3668400 528.184 -235.094 106.303 -199.777 93.3693 320.59 30.0518 256.628 -1207.97 PRESSAVG: 3668400 902.146 -39.947 69.9271 -39.947 266.265 61.0966 73.4326 49.3244 -1032.62 GPRESSAVG: 3668400 893.747 -33.9871 75.1361 -32.8599 269.531 61.523 73.4857 47.4203 -1030.97 ENERGY: 3668400 6461.2475 12260.0709 4989.9541 246.3749 -113438.1799 1083.0432 3.5306 0.0000 35079.3470 -53314.6116 307.3434 -88393.9586 -53127.9948 308.6593 -12617.7023 -195.4723 455014.1526 45.2631 44.1024 SMD 3668500 -12.8789 -5.78293 -30.5152 0 0 -275.078 PRESSURE: 3668500 -11545 -176.272 -37.0984 -176.272 -11967.5 408.506 -32.7151 390.625 -12848.1 GPRESSURE: 3668500 869.501 -201.602 5.27289 -295.578 485.164 225.72 -114.827 225.948 -665.075 PRESSAVG: 3668500 770.381 -22.3671 89.02 -22.3671 213.23 161.231 94.4658 146.574 -928.316 GPRESSAVG: 3668500 772.173 -31.2221 93.6029 -34.7424 217.834 161.817 91.1481 157.584 -930.12 ENERGY: 3668500 6327.4076 12210.5607 5007.2553 241.9972 -113556.2510 1298.0508 2.2769 0.0000 35141.8561 -53326.8463 307.8911 -88468.7024 -53136.1448 308.3391 -12120.1903 229.8634 455301.0300 18.4315 19.9624 SMD 3668600 -12.6268 -5.93592 -30.8259 0 0 -167.491 PRESSURE: 3668600 -11527 -349.599 37.251 -349.599 -12086 219.333 43.0188 211.227 -12838.4 GPRESSURE: 3668600 832.674 -6.85136 -181.111 88.3886 389.172 137.303 -74.6155 351.121 -713.797 PRESSAVG: 3668600 769.589 -52.1527 51.2535 -52.1527 241.587 93.9058 55.6542 78.9477 -1053.69 GPRESSAVG: 3668600 773.237 -50.8987 43.6954 -36.1466 236.73 99.5662 68.991 76.4274 -1060.71 ENERGY: 3668600 6323.0902 12195.6068 4949.6005 248.4012 -113552.1355 1329.2813 1.6556 0.0000 35181.7168 -53322.7832 308.2403 -88504.5000 -53130.5621 307.9685 -12150.4596 169.3496 454765.3782 -14.1699 -16.9159 SMD 3668700 -12.4564 -5.76859 -30.801 0 0 -176.467 PRESSURE: 3668700 -11427.9 -115.212 333.145 -115.212 -12314 -15.8126 340.425 -18.5804 -13209.6 GPRESSURE: 3668700 951.538 19.4111 205.446 104.033 297.615 -97.3944 235.514 71.0178 -837.434 PRESSAVG: 3668700 757.565 -104.732 15.8869 -104.732 234.642 59.2745 23.7085 56.3033 -1112.03 GPRESSAVG: 3668700 750.711 -108.214 20.5569 -109.34 237.155 56.8615 29.8925 53.69 -1109.16 ENERGY: 3668700 6419.4054 12193.8624 5005.1122 239.5251 -113806.0793 1402.2768 1.3670 0.0000 35316.7258 -53227.8046 309.4232 -88544.5304 -53038.2679 309.1752 -12317.1424 137.2396 455337.1719 -39.9395 -40.4316 SMD 3668800 -12.7978 -5.85636 -30.4956 0 0 -282.926 PRESSURE: 3668800 -11483.8 141.166 -69.9363 141.166 -12826.8 -99.0441 -64.6152 -97.6773 -13405.3 GPRESSURE: 3668800 585.491 167.829 242.406 150.141 -265.954 -287.16 65.0278 -206.399 -1505.16 PRESSAVG: 3668800 944.133 -64.5533 81.0942 -64.5533 209.344 -9.48035 86.1136 -11.8617 -1120.14 GPRESSAVG: 3668800 950.061 -58.9397 82.6806 -66.9302 208.076 -9.47792 74.3492 -18.2636 -1124.61 ENERGY: 3668800 6406.6406 12280.3262 4980.3195 244.8203 -113264.2357 1052.4414 1.7590 0.0000 35116.7256 -53181.2031 307.6709 -88297.9287 -53001.0896 309.8476 -12571.9896 -395.2072 455848.0223 11.1112 11.1757 SMD 3668900 -13.3063 -5.63747 -30.5753 0 0 -255.563 PRESSURE: 3668900 -11148.3 245.064 -179.41 245.064 -11874.3 -228.711 -167.564 -240.45 -12557.3 GPRESSURE: 3668900 922.212 73.7856 67.7636 178.026 454.803 -124.269 113.544 -115.091 -768.189 PRESSAVG: 3668900 808.961 -24.4818 114.121 -24.4818 232.688 27.5361 121.346 19.5807 -1007.23 GPRESSAVG: 3668900 807.141 -32.1308 110.93 -23.026 236.768 26.4376 124.873 33.2921 -1014.68 ENERGY: 3668900 6333.5764 12167.1375 5014.8317 238.3184 -113617.1756 1310.1212 1.5891 0.0000 35357.1370 -53194.4644 309.7772 -88551.6014 -53001.2608 308.8979 -11859.9639 202.9418 455043.6719 11.4715 9.7429 SMD 3669000 -12.5348 -5.86173 -30.842 0 0 -163.279 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3669000 -11405.1 -256.516 21.491 -256.516 -11741.4 -48.6404 40.3188 -65.5333 -13356.9 GPRESSURE: 3669000 736.009 -29.9116 176.012 -245.37 437.974 -52.7106 374.831 192.056 -1354.62 PRESSAVG: 3669000 827.265 -64.5903 91.0902 -64.5903 306.471 -14.771 106.735 -30.6969 -1116.63 GPRESSAVG: 3669000 831.394 -58.6444 96.1546 -67.5076 299.511 -15.0007 118.531 -31.1291 -1108.41 TIMING: 3669000 CPU: 55313.6, 0.0230221/step Wall: 55313.6, 0.0230221/step, 22.9582 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3669000 6331.9211 12151.7992 5015.0252 245.2694 -113688.6292 1326.3076 2.3991 0.0000 35479.6715 -53136.2362 310.8508 -88615.9077 -52945.5892 309.5714 -12167.7728 -60.2128 455493.7245 5.7007 7.4984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3669000 WRITING COORDINATES TO DCD FILE AT STEP 3669000 WRITING COORDINATES TO RESTART FILE AT STEP 3669000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3669000 FINISHED WRITING RESTART VELOCITIES SMD 3669100 -12.191 -5.90367 -31.1525 0 0 -55.7406 PRESSURE: 3669100 -10709.5 175.606 -26.7972 175.606 -12005 -7.59839 -10.6581 -25.7501 -12528.4 GPRESSURE: 3669100 1349.49 158.754 -54.6651 -83.7939 320.762 -81.8434 98.1083 -232.374 -422.26 PRESSAVG: 3669100 878.974 -40.6404 160.307 -40.6404 199.839 -71.7988 176.603 -87.682 -1122.99 GPRESSAVG: 3669100 876.421 -33.8113 156.122 -42.6309 199.958 -71.8415 161.4 -94.3287 -1120.46 ENERGY: 3669100 6366.6507 12323.1745 4963.0199 237.3389 -113839.6594 1501.6306 2.4675 0.0000 35325.5408 -53119.8365 309.5004 -88445.3773 -52934.8171 309.2436 -11747.6498 415.9973 455456.4871 -14.7260 -14.6950 SMD 3669200 -12.3064 -5.87113 -30.7874 0 0 -182.954 PRESSURE: 3669200 -11101.3 9.06849 283.388 9.06849 -11714.8 226.598 299.467 215.955 -13028.2 GPRESSURE: 3669200 1006.91 -142.745 133.629 -67.7531 443.315 158.606 166.465 74.9813 -963.827 PRESSAVG: 3669200 810.671 44.2398 128.101 44.2398 246.42 -0.43273 146.146 -13.9487 -1077.86 GPRESSAVG: 3669200 805.973 40.626 121.558 46.1641 248.654 6.20084 152.192 -13.2935 -1072.87 ENERGY: 3669200 6414.1737 12316.2085 4994.9912 235.0794 -113464.9356 1270.3171 1.0517 0.0000 35065.5235 -53167.5906 307.2223 -88233.1140 -52981.9556 309.2029 -11948.1082 162.1321 456106.7790 -6.9215 -6.0792 SMD 3669300 -12.8415 -5.8049 -30.8388 0 0 -165.438 PRESSURE: 3669300 -11669.8 331.481 634.695 331.481 -12361.5 164.847 648.741 157.993 -13581.3 GPRESSURE: 3669300 506.936 18.6529 435.381 -34.5899 -224.739 85.1041 413.581 295.841 -1581.56 PRESSAVG: 3669300 810.603 -38.9808 219.691 -38.9808 212.811 83.3987 235.908 74.8818 -1040.47 GPRESSAVG: 3669300 813.854 -45.0388 224.686 -25.5905 217.925 88.4632 227.951 68.0581 -1047.61 ENERGY: 3669300 6411.0052 12333.6413 4975.6941 253.2878 -113310.8696 1091.3856 1.7404 0.0000 35145.1886 -53098.9266 307.9203 -88244.1151 -52914.0955 308.7046 -12537.5404 -433.1213 456287.9839 -5.6846 -5.2778 SMD 3669400 -13.0254 -5.58937 -31.1604 0 0 -54.0393 PRESSURE: 3669400 -11791.2 -94.0877 190.914 -94.0877 -11701.5 200.123 206.604 200.824 -12527.5 GPRESSURE: 3669400 544.803 -154.829 49.2676 150.496 438.162 164.616 6.5164 -6.76531 -718.731 PRESSAVG: 3669400 684.664 -4.66924 236.191 -4.66924 222.37 107.308 252.509 102.995 -940.486 GPRESSAVG: 3669400 688.6 -1.25259 234.513 -9.7444 217.289 102.721 258.65 108.283 -935.292 ENERGY: 3669400 6340.2171 12335.1672 5033.1669 238.3710 -113240.5298 1129.2666 1.6346 0.0000 35165.4162 -52997.2901 308.0975 -88162.7063 -52814.1111 310.6220 -12006.7321 88.0781 455458.6119 -11.1503 -9.8009 SMD 3669500 -13.0013 -5.75558 -31.0971 0 0 -76.3945 PRESSURE: 3669500 -12332.2 96.9596 249.827 96.9596 -12140.1 344.034 255.003 341 -13745.6 GPRESSURE: 3669500 198.976 67.3647 231.169 169.989 154.529 276.344 191.947 179.873 -1371.01 PRESSAVG: 3669500 664.867 37.1347 175.966 37.1347 302.41 54.0213 185.312 51.4877 -926.652 GPRESSAVG: 3669500 661.725 45.1481 179.055 35.3081 302.131 42.4516 178.817 52.0389 -922.756 ENERGY: 3669500 6358.3448 12367.7930 4943.1971 236.6574 -113354.7974 1108.5373 0.7594 0.0000 35430.4292 -52909.0791 310.4194 -88339.5084 -52718.1580 309.9385 -12739.2851 -339.1679 455596.1041 13.5418 13.7000 SMD 3669600 -12.6956 -5.60516 -30.834 0 0 -168.14 PRESSURE: 3669600 -11874.6 -14.402 460.371 -14.402 -11912 -19.8444 466.754 -21.5432 -13498.9 GPRESSURE: 3669600 587.204 -60.7783 460.864 -6.02001 454.71 194.997 550.117 157.244 -1055.24 PRESSAVG: 3669600 747.232 45.7211 113.802 45.7211 374.138 68.392 117.502 66.2627 -1104.07 GPRESSAVG: 3669600 747.217 38.7169 104.966 45.5368 376.166 77.5834 123.943 71.0302 -1113.55 ENERGY: 3669600 6425.0173 12331.1492 5025.7208 257.0080 -113453.4612 1130.9227 1.6778 0.0000 35373.5520 -52908.4134 309.9211 -88281.9654 -52722.7044 310.2195 -12428.4921 -4.4419 455150.2874 5.7653 3.2780 SMD 3669700 -12.7962 -5.72972 -31.1435 0 0 -60.9735 PRESSURE: 3669700 -11041.7 -61.8225 -162.293 -61.8225 -11961.2 -146.167 -147.936 -153.938 -13469.1 GPRESSURE: 3669700 1067.1 -42.6101 17.3041 38.0087 520.85 -42.1046 43.8048 -125.594 -1019.15 PRESSAVG: 3669700 792.614 23.3481 35.121 23.3481 398.622 -94.6963 46.0501 -99.8259 -1101.13 GPRESSAVG: 3669700 790.184 22.4822 50.1497 24.2224 398.968 -98.0877 59.3868 -97.3082 -1102.74 ENERGY: 3669700 6500.8548 12263.5659 5059.8548 254.6481 -113556.3310 1338.9906 3.4703 0.0000 35220.3828 -52914.5638 308.5791 -88134.9466 -52737.9678 310.0961 -12157.3252 189.6013 453819.9329 30.0362 28.8039 SMD 3669800 -12.9916 -5.49104 -30.6915 0 0 -218.355 PRESSURE: 3669800 -11003.9 -259.124 22.8736 -259.124 -11735 -12.5678 40.0517 -12.8665 -13298.5 GPRESSURE: 3669800 1068.13 -143.563 -71.9957 -152.195 566.736 -201.089 -40.4794 -187.527 -1101.73 PRESSAVG: 3669800 766.48 77.1624 89.3632 77.1624 372.458 145.424 107.527 142.076 -1142.31 GPRESSAVG: 3669800 769.173 76.8194 81.4088 68.4345 362.371 149.007 96.8722 128.896 -1142.4 ENERGY: 3669800 6406.7837 12296.6633 5034.2009 254.5088 -113347.6508 1104.6363 2.7354 0.0000 35457.3505 -52790.7720 310.6553 -88248.1225 -52605.8074 310.9763 -12012.4616 177.7137 454355.6566 -1.1241 -3.6187 SMD 3669900 -13.1173 -5.93229 -30.5726 0 0 -259.998 PRESSURE: 3669900 -11121.6 -251.661 115.294 -251.661 -11932.1 40.7115 132.339 28.0508 -12745.1 GPRESSURE: 3669900 890.375 -94.9883 -169.421 -165.481 366.009 -59.4942 158.399 64.0498 -674.62 PRESSAVG: 3669900 767.902 -87.9787 -13.0573 -87.9787 281.353 -83.4084 5.29829 -89.8226 -1146.14 GPRESSAVG: 3669900 766.536 -81.1731 -20.4646 -82.3898 290.1 -82.9492 -7.14227 -72.4679 -1138.81 ENERGY: 3669900 6356.7931 12162.4372 5028.3373 259.0703 -113106.3293 956.2881 2.7434 0.0000 35589.5286 -52751.1313 311.8133 -88340.6598 -52559.2308 311.0034 -11932.9292 193.9211 453686.9974 -32.2967 -27.3908 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3670000 -13.0692 -5.88356 -30.8362 0 0 -168.751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3670000 -11668.5 150.142 -196.275 150.142 -11691.3 53.2124 -180.74 30.5799 -13043.5 GPRESSURE: 3670000 621.273 16.8465 18.078 37.0122 473.17 56.1717 147.154 47.9127 -1036.56 PRESSAVG: 3670000 730.104 -53.278 -20.8389 -53.278 434.808 28.5927 -7.31659 11.2317 -1123.18 GPRESSAVG: 3670000 745.92 -53.0587 -10.8752 -53.5482 430.503 25.7688 -4.61902 7.22072 -1130.15 TIMING: 3670000 CPU: 55336.5, 0.0229306/step Wall: 55336.5, 0.0229306/step, 22.8606 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670000 6485.5535 12230.0514 4996.2930 250.6488 -113114.8469 949.9310 2.7882 0.0000 35454.2666 -52745.3144 310.6282 -88199.5809 -52560.2792 311.1054 -12134.4418 19.2959 454002.9376 13.9099 15.4252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3670000 WRITING COORDINATES TO DCD FILE AT STEP 3670000 WRITING COORDINATES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART VELOCITIES SMD 3670100 -12.9992 -5.92388 -30.7162 0 0 -210.816 PRESSURE: 3670100 -11757.1 -168.91 19.6506 -168.91 -11884.3 199.44 36.3366 180.822 -12808.9 GPRESSURE: 3670100 643.007 -71.6698 44.9132 -54.7049 713.198 296.167 179.078 173.314 -968.775 PRESSAVG: 3670100 759.939 33.7012 -37.9286 33.7012 369.903 138.442 -19.1793 118.546 -1142.19 GPRESSAVG: 3670100 745.994 29.0022 -37.0738 25.9411 384.13 142.946 -22.6988 115.951 -1129.12 ENERGY: 3670100 6452.9736 12280.2681 4995.6450 265.2172 -113253.9386 1180.0166 2.8635 0.0000 35437.6924 -52639.2623 310.4830 -88076.9548 -52458.8280 311.5467 -12150.0968 129.1432 453970.7625 -4.1161 0.3340 SMD 3670200 -13.0833 -5.78006 -30.3707 0 0 -331.162 PRESSURE: 3670200 -12298.1 -65.7604 -440.043 -65.7604 -12498.7 -102.832 -423.067 -115.796 -13136.8 GPRESSURE: 3670200 144.544 -1.29125 -311.638 30.9502 -87.6682 176.136 -94.5154 50.9586 -1462.63 PRESSAVG: 3670200 701.695 -86.9393 38.5571 -86.9393 282.556 97.9435 57.1602 82.1886 -906.304 GPRESSAVG: 3670200 700.399 -81.2576 35.9615 -74.6195 279.774 94.5762 58.977 81.6328 -917.74 ENERGY: 3670200 6424.8886 12229.1982 5012.6530 253.6229 -112628.2865 723.5048 1.8276 0.0000 35382.6553 -52599.9361 310.0008 -87982.5914 -52407.5164 310.9869 -12644.5035 -468.5834 455079.0836 25.9824 20.8112 SMD 3670300 -13.14 -5.86852 -30.4827 0 0 -292.615 PRESSURE: 3670300 -11385.7 223.206 -110.111 223.206 -11825.5 -365.824 -99.3092 -381.226 -12828 GPRESSURE: 3670300 1052.64 3.63907 -11.9416 116.255 688.506 -332.534 129.85 -347.831 -990.418 PRESSAVG: 3670300 756.632 69.2412 133.312 69.2412 307.076 10.766 146.347 -6.9967 -1038.12 GPRESSAVG: 3670300 756.91 60.3003 128.915 64.0545 296.962 6.16258 154.887 -1.71162 -1035.65 ENERGY: 3670300 6501.2277 12236.9093 5011.4535 254.9550 -113345.2241 1255.8727 2.3396 0.0000 35519.3733 -52563.0931 311.1987 -88082.4664 -52373.2337 310.8620 -12013.0614 250.2438 454181.8899 8.5282 6.0754 SMD 3670400 -13.0181 -5.76971 -30.3749 0 0 -330.419 PRESSURE: 3670400 -12530.4 97.1486 385.703 97.1486 -11820.7 -1.54625 396.257 -12.4225 -13248.1 GPRESSURE: 3670400 446.824 101.444 242.931 101.086 462.611 4.41981 336.558 79.7539 -1167.62 PRESSAVG: 3670400 627.504 90.4344 192.148 90.4344 398.918 59.9396 202.305 50.941 -1000.41 GPRESSAVG: 3670400 632.681 91.3794 197.507 92.4434 394.8 59.9932 191.471 47.0484 -1001.87 ENERGY: 3670400 6365.3879 12427.1980 4994.3390 259.4823 -113629.7100 1293.2102 1.9880 0.0000 35758.5132 -52529.5915 313.2939 -88288.1047 -52341.7618 311.7552 -12533.0652 -86.0613 454451.8155 8.6710 8.5358 SMD 3670500 -12.7127 -5.99118 -30.1659 0 0 -403.372 PRESSURE: 3670500 -11722.7 104.612 -30.6947 104.612 -11523.1 -63.0849 -17.6325 -70.3148 -13169.8 GPRESSURE: 3670500 639.341 12.9803 -155.05 91.8717 614.342 113.467 60.9885 151.113 -1198.36 PRESSAVG: 3670500 686.72 38.1527 104.151 38.1527 360.963 -20.6727 116.834 -28.4758 -1096.14 GPRESSAVG: 3670500 682.166 44.2223 99.1837 44.8415 355.902 -3.1739 126.628 -41.2918 -1103.48 ENERGY: 3670500 6411.5262 12214.3415 5074.3240 240.0032 -113252.6864 1224.2656 1.6998 0.0000 35587.4156 -52499.1103 311.7948 -88086.5259 -52315.7234 311.7803 -12138.5500 18.4421 453883.1918 -16.1538 -21.8050 SMD 3670600 -12.7588 -5.64598 -30.6601 0 0 -232.041 PRESSURE: 3670600 -11290 65.0873 35.1807 65.0873 -11163.8 -295.288 43.5555 -326.354 -12771.7 GPRESSURE: 3670600 758.331 28.4836 137.096 214.243 681.924 -198.072 144.032 -245.151 -819.368 PRESSAVG: 3670600 645.509 176.345 188.815 176.345 447.726 -15.2882 202.16 -34.7075 -982.264 GPRESSAVG: 3670600 633.917 170.346 194.13 171.176 456.131 -31.2635 195.166 -24.8035 -974.201 ENERGY: 3670600 6446.5614 12300.8752 5047.0969 267.7015 -113394.1125 1383.1047 3.5321 0.0000 35433.6043 -52511.6364 310.4472 -87945.2407 -52322.8911 311.3703 -11741.7983 206.9624 453889.2228 36.9903 38.6157 SMD 3670700 -12.4959 -5.88545 -30.2853 0 0 -362.559 PRESSURE: 3670700 -11694.5 -34.5803 216.231 -34.5803 -11558.1 473.7 223.204 449.884 -12385.8 GPRESSURE: 3670700 537.988 60.2722 349.326 94.0365 505.015 134.972 334.194 143.148 -622.898 PRESSAVG: 3670700 533.948 103.493 129.488 103.493 347.934 -1.24116 138.418 -28.944 -932.427 GPRESSAVG: 3670700 545.754 107.387 125.755 95.7694 351.381 -9.15168 140.482 -29.7599 -933.381 ENERGY: 3670700 6452.1317 12146.7034 4968.6431 249.8846 -113185.0600 1213.1237 3.4845 0.0000 35593.7616 -52557.3272 311.8504 -88151.0889 -52368.2038 311.6692 -11879.4414 140.0351 454111.6183 -16.8483 -12.0821 SMD 3670800 -12.8202 -5.68181 -30.3939 0 0 -325.18 PRESSURE: 3670800 -11480.8 43.5715 2.14566 43.5715 -11827.3 -396.911 9.69942 -400.998 -12983.1 GPRESSURE: 3670800 876.494 266.036 -87.4279 92.6324 382.652 -330.669 -150.629 -286.641 -1190.81 PRESSAVG: 3670800 651.377 27.8134 186.641 27.8134 321.319 -96.3332 196.366 -107.326 -992.406 GPRESSAVG: 3670800 646.211 24.0687 189.821 39.6544 330.976 -92.7285 200.646 -115.015 -993.532 ENERGY: 3670800 6515.7049 12318.5946 4991.4919 254.9144 -113022.8878 1095.6965 1.7480 0.0000 35332.1662 -52512.5714 309.5585 -87844.7375 -52322.7165 311.1757 -12097.0678 22.7796 454528.2217 -6.5703 -5.4482 SMD 3670900 -12.8241 -5.42283 -30.4926 0 0 -291.258 PRESSURE: 3670900 -11933.9 243.673 551.154 243.673 -12310.6 32.0987 559.603 18.3583 -13240.1 GPRESSURE: 3670900 253.108 260.883 444.323 235.208 -201.986 -12.907 432.295 -40.1357 -1343.25 PRESSAVG: 3670900 607.545 145.794 231.746 145.794 373.371 5.09313 240.949 -6.01868 -932.521 GPRESSAVG: 3670900 611.12 148.499 221.948 136.021 366.188 11.9681 239.221 -6.43538 -935.33 ENERGY: 3670900 6478.8340 12306.1432 4946.6647 242.6960 -112901.6222 896.1890 1.6736 0.0000 35480.5263 -52548.8955 310.8583 -88029.4218 -52360.5783 311.1153 -12494.8864 -430.7091 455100.7978 16.1317 13.9925 SMD 3671000 -12.7769 -5.68553 -30.1038 0 0 -426.683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3671000 -11533.4 46.7237 701.641 46.7237 -12071.2 208.542 708.082 191.487 -13306.4 GPRESSURE: 3671000 627.748 82.2884 545.261 191.318 118.136 21.9626 345.235 167.567 -1282.6 PRESSAVG: 3671000 804.108 39.1939 168.975 39.1939 211.303 -80.1585 175.125 -95.6252 -1004.78 GPRESSAVG: 3671000 806.809 38.5216 179.045 38.2924 209.49 -81.1175 167.335 -86.3591 -1009.17 TIMING: 3671000 CPU: 55359.5, 0.0230011/step Wall: 55359.5, 0.0230011/step, 22.9244 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3671000 6484.6709 12299.4385 5040.2173 246.0443 -113107.0278 1057.7809 0.9975 0.0000 35384.1728 -52593.7056 310.0141 -87977.8784 -52404.1050 311.2622 -12303.6865 -178.9045 455552.6737 3.5441 2.3748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3671000 WRITING COORDINATES TO DCD FILE AT STEP 3671000 WRITING COORDINATES TO RESTART FILE AT STEP 3671000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3671000 FINISHED WRITING RESTART VELOCITIES SMD 3671100 -12.5404 -5.45191 -30.5862 0 0 -259.446 PRESSURE: 3671100 -11791.7 175.843 565.135 175.843 -11978.9 118.809 576.585 95.5595 -12734.7 GPRESSURE: 3671100 778.692 152.151 420.516 114.828 167.074 -65.3509 502.723 77.3021 -670.937 PRESSAVG: 3671100 716.709 68.6355 180.043 68.6355 196.88 21.2134 188.397 1.17255 -983.137 GPRESSAVG: 3671100 716.726 66.4934 188.497 71.9913 204.41 5.53751 187.545 -10.0908 -982.069 ENERGY: 3671100 6482.2197 12322.6130 5005.5094 237.9486 -113280.2818 1141.1616 2.9135 0.0000 35394.7035 -52693.2124 310.1064 -88087.9158 -52511.2545 311.1522 -12168.3985 91.6097 454871.1275 -23.1825 -20.3110 SMD 3671200 -12.4993 -5.49154 -30.5925 0 0 -257.59 PRESSURE: 3671200 -11827.9 -12.0813 247.312 -12.0813 -11918.1 -158.618 262.934 -176.616 -13206.4 GPRESSURE: 3671200 678.985 -67.6198 188.395 -25.0318 418.532 -182.669 287.187 -33.8276 -785.648 PRESSAVG: 3671200 653.49 23.5181 206.212 23.5181 299.52 24.3895 218.604 3.09695 -967.344 GPRESSAVG: 3671200 648.56 18.7258 199.123 17.0007 293.65 45.2538 223.082 5.43542 -955.096 ENERGY: 3671200 6496.4379 12317.9426 5047.1895 268.3664 -113411.4073 1193.9556 1.8622 0.0000 35368.0022 -52717.6508 309.8724 -88085.6531 -52538.3492 310.9883 -12317.4515 103.9566 454546.6135 -4.7779 -4.2949 LDB: ============= START OF LOAD BALANCING ============== 55371.8 LDB: ============== END OF LOAD BALANCING =============== 55371.8 SMD 3671300 -12.7107 -5.5728 -30.3983 0 0 -325.403 PRESSURE: 3671300 -12009.9 20.6026 113.391 20.6026 -12277.6 388.684 129.017 373.282 -13043.1 GPRESSURE: 3671300 438.546 -15.1499 -143.658 -2.22379 10.8146 286.887 -47.4158 183.65 -1095.03 PRESSAVG: 3671300 587.181 -53.2277 154.898 -53.2277 376.897 69.1679 171.236 51.2848 -928.999 GPRESSAVG: 3671300 589.807 -41.7356 146.688 -48.7577 370.26 58.1024 172.314 59.7623 -940.85 ENERGY: 3671300 6440.6522 12435.9149 4946.2519 231.5443 -113224.3600 1043.6985 1.4554 0.0000 35356.1115 -52768.7312 309.7683 -88124.8427 -52580.1803 310.7227 -12443.5179 -215.2231 455166.0486 11.6933 6.4058 LDB: ============= START OF LOAD BALANCING ============== 55374.1 LDB: TIME 55374.1 LOAD: AVG 1.50121 MAX 1.54613 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2197 LDB: TIME 55374.1 LOAD: AVG 1.50121 MAX 1.54613 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2197 LDB: ============== END OF LOAD BALANCING =============== 55374.1 SMD 3671400 -12.5855 -5.60176 -30.3665 0 0 -336.787 PRESSURE: 3671400 -11442.2 -324.247 277.563 -324.247 -11368 315.038 287.876 293.538 -12716.9 GPRESSURE: 3671400 780.165 -184.843 156.064 -163.44 759.758 186.136 235.097 324.385 -1039.48 PRESSAVG: 3671400 663.513 -158.155 87.8309 -158.155 286.29 120.756 101.289 104.116 -982.935 GPRESSAVG: 3671400 653.82 -161.682 96.0917 -164.678 291.377 125.563 102.047 98.9071 -986.796 ENERGY: 3671400 6426.4448 12416.1855 5010.6689 259.4907 -113353.0631 1269.2040 2.0631 0.0000 35296.2383 -52672.7677 309.2437 -87969.0060 -52490.6916 311.0835 -11842.4004 166.8158 454214.4955 -11.0440 -13.8660 SMD 3671500 -12.7766 -5.56922 -30.4478 0 0 -308.892 PRESSURE: 3671500 -11799.4 121.637 164.487 121.637 -12129.8 48.412 179.048 27.4763 -13012 GPRESSURE: 3671500 263.58 -9.37087 284.806 32.2316 170.849 160.286 261.019 278.134 -1342.67 PRESSAVG: 3671500 640.864 -54.4843 110.62 -54.4843 291.589 34.783 122.901 13.0624 -954.973 GPRESSAVG: 3671500 640.664 -52.0785 106.415 -43.943 291.808 34.0543 117.328 15.9343 -944.089 ENERGY: 3671500 6416.5184 12244.8729 5068.5349 280.7237 -113305.3838 1138.8412 1.9822 0.0000 35504.9012 -52649.0094 311.0719 -88153.9106 -52466.0774 311.1328 -12313.7372 -302.7487 454181.7677 -7.5069 -3.8726 SMD 3671600 -12.5025 -5.81181 -30.1353 0 0 -417.807 PRESSURE: 3671600 -11215 -17.8024 103.291 -17.8024 -11501.2 444.064 114.974 428.424 -12840.1 GPRESSURE: 3671600 864.705 -228.139 111.099 -168.734 579.732 192.934 159.43 372.273 -1147.24 PRESSAVG: 3671600 640.032 -35.1848 143.446 -35.1848 255.738 134.839 156.563 116.206 -870.153 GPRESSAVG: 3671600 642.122 -40.9642 144.06 -39.1213 251.936 124.062 157.352 121.493 -864.159 ENERGY: 3671600 6364.6345 12339.5301 5034.6027 252.0086 -113083.3889 1104.6798 2.8325 0.0000 35268.7895 -52716.3112 309.0032 -87985.1008 -52529.6685 309.8021 -11852.0808 99.0662 454480.8716 8.5387 9.9665 SMD 3671700 -12.5413 -5.6598 -30.3844 0 0 -331.61 PRESSURE: 3671700 -11979.8 64.5394 -243.748 64.5394 -12032.8 173.413 -238.558 167.552 -13222.9 GPRESSURE: 3671700 433.412 129.211 -203.968 34.8137 456.238 10.4031 -119.428 195.045 -1370.32 PRESSAVG: 3671700 597.023 -43.221 52.6748 -43.221 315.562 47.6333 63.2486 38.9689 -948.873 GPRESSAVG: 3671700 602.627 -33.1714 54.803 -34.9859 321.123 60.2247 79.3783 27.9881 -957.475 ENERGY: 3671700 6389.4831 12256.0462 4979.1240 251.0150 -113408.7375 1208.1776 1.6686 0.0000 35527.8094 -52795.4134 311.2726 -88323.2229 -52601.8657 310.0526 -12411.8321 -160.2235 454945.2709 -12.0961 -11.2418 SMD 3671800 -12.7872 -5.4513 -30.3782 0 0 -334.108 PRESSURE: 3671800 -10987 -382.812 559.31 -382.812 -11681.2 -147.346 566.272 -149.516 -12501.5 GPRESSURE: 3671800 920.627 -14.378 542.91 -98.4002 318.393 -65.7466 341.835 -102.312 -554.929 PRESSAVG: 3671800 599.283 -8.07515 92.1557 -8.07515 258.754 -57.8627 97.9744 -60.8334 -843.573 GPRESSAVG: 3671800 601.475 -22.6054 86.0017 -10.6766 253.49 -59.0754 84.1435 -60.0219 -843.193 ENERGY: 3671800 6399.7363 12216.2690 4945.4752 253.6759 -113113.6275 1092.0714 0.7825 0.0000 35326.5122 -52879.1051 309.5089 -88205.6173 -52694.5790 309.8444 -11723.2653 228.0306 455122.8862 4.8215 3.9238 SMD 3671900 -12.7044 -5.58672 -30.2422 0 0 -381.725 PRESSURE: 3671900 -11912.2 16.1428 -232.49 16.1428 -11529.7 76.0082 -228.637 74.1084 -12619.8 GPRESSURE: 3671900 412.938 28.1226 -197.865 111.48 511.642 -7.93121 -45.0479 31.494 -720.9 PRESSAVG: 3671900 701.581 -53.5939 100.977 -53.5939 267.709 18.0684 107.062 14.318 -1004.12 GPRESSAVG: 3671900 700.263 -46.0556 104.329 -53.7421 274.182 20.2763 112.257 14.6548 -1003.92 ENERGY: 3671900 6435.1382 12372.7765 4995.0030 238.3450 -113054.5627 990.7604 0.6622 0.0000 35138.2704 -52883.6070 307.8597 -88021.8774 -52694.3672 309.3984 -12020.5413 67.8933 455371.0207 -11.6089 -9.8248 SMD 3672000 -12.4223 -5.81376 -30.196 0 0 -398.129 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3672000 -11122.4 19.8383 -26.535 19.8383 -11904.6 -236.17 -27.5159 -248.162 -12903.1 GPRESSURE: 3672000 1018.31 -14.7612 125.37 -4.61634 241.626 -171.765 -4.55902 -196.42 -1156.96 PRESSAVG: 3672000 637.354 -14.364 126.019 -14.364 274.689 -2.16054 125.617 -6.35412 -922.537 GPRESSAVG: 3672000 639.952 -9.33415 126.066 -20.8672 272.576 -5.62034 117.498 -0.785226 -924.108 TIMING: 3672000 CPU: 55382.5, 0.0229851/step Wall: 55382.5, 0.0229851/step, 22.9021 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3672000 6447.1754 12153.2515 5018.9383 231.9343 -113233.8798 1095.1141 0.4824 0.0000 35291.5556 -52995.4281 309.2027 -88286.9838 -52809.3119 308.7035 -11976.6950 34.3249 454766.4727 -3.4978 -3.8602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3672000 WRITING COORDINATES TO DCD FILE AT STEP 3672000 WRITING COORDINATES TO RESTART FILE AT STEP 3672000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3672000 FINISHED WRITING RESTART VELOCITIES SMD 3672100 -12.1524 -6.04886 -30.3836 0 0 -333.282 PRESSURE: 3672100 -10922.7 -177.989 207.236 -177.989 -11547.1 -169.44 207.091 -179.782 -13089.5 GPRESSURE: 3672100 1241.04 -149.364 232.647 -175.361 415.805 -219.181 213.912 -175.765 -925.102 PRESSAVG: 3672100 701.913 -61.9579 96.4754 -61.9579 225.979 32.0949 94.7912 21.2467 -1028.66 GPRESSAVG: 3672100 693.262 -70.5838 90.0828 -55.467 228.184 22.7531 100.446 25.7116 -1022.68 ENERGY: 3672100 6410.5134 12302.4406 5021.2437 245.8147 -113361.2511 1145.3326 0.8356 0.0000 35236.7591 -52998.3115 308.7226 -88235.0706 -52809.3054 309.2921 -11853.1168 243.9147 455393.7034 -33.5892 -33.7460 SMD 3672200 -11.9433 -5.97229 -30.1555 0 0 -412.892 PRESSURE: 3672200 -11897.6 286.086 277.683 286.086 -11803.8 51.211 276.768 31.6092 -13334.2 GPRESSURE: 3672200 549.953 102.024 163.02 300.618 336.899 -18.1044 106.312 -119.252 -1021.88 PRESSAVG: 3672200 752.796 72.7667 74.1345 72.7667 355.882 -43.7196 73.1591 -59.5356 -1147.91 GPRESSAVG: 3672200 758.769 77.5466 80.6754 68.78 357.42 -37.0336 70.6325 -66.0642 -1146 ENERGY: 3672200 6443.0682 12315.7164 5021.0212 236.3906 -113312.3926 1079.0667 1.2436 0.0000 35215.7892 -53000.0967 308.5388 -88215.8859 -52816.3117 309.9556 -12345.1805 -45.0100 455697.8250 -13.0764 -9.9353 SMD 3672300 -12.2987 -5.80695 -30.2584 0 0 -377.466 PRESSURE: 3672300 -11876.1 -15.4016 43.7745 -15.4016 -11977.9 253.888 48.8763 229.409 -13105 GPRESSURE: 3672300 742.22 -66.6343 -2.76175 -247.814 234.493 165.294 123.62 385.267 -1070.64 PRESSAVG: 3672300 664.705 -47.8051 119.446 -47.8051 320.731 33.7393 121.89 12.5623 -1031.65 GPRESSAVG: 3672300 675.874 -50.3343 123.123 -57.7943 320.911 33.8894 121.052 17.5928 -1041.15 ENERGY: 3672300 6455.3870 12182.4929 5000.5356 256.4242 -113321.1532 1153.6460 1.3376 0.0000 35324.2511 -52947.0788 309.4891 -88271.3299 -52773.0890 309.6470 -12319.6707 -31.3102 455675.1846 -15.4046 -14.7884 SMD 3672400 -11.9939 -6.07154 -30.4058 0 0 -326.606 PRESSURE: 3672400 -11229.4 107.141 87.7109 107.141 -12511 41.0272 95.1925 19.1137 -13332.7 GPRESSURE: 3672400 946.605 202.947 300.116 -85.964 271.984 104.233 173.617 67.3078 -1105.64 PRESSAVG: 3672400 783.764 0.767845 114.475 0.767845 303.201 5.08987 122.793 -17.6293 -1081.23 GPRESSAVG: 3672400 778.383 -0.130345 101.831 18.393 292.194 4.94404 131.281 -10.671 -1072.27 ENERGY: 3672400 6471.2382 12235.5886 4973.0901 235.7475 -113424.4892 1221.1627 1.4181 0.0000 35342.0219 -52944.2221 309.6448 -88286.2440 -52760.1177 309.6151 -12357.7127 37.6500 455325.2348 1.9118 -0.5627 SMD 3672500 -12.1197 -6.13344 -30.4972 0 0 -295.203 PRESSURE: 3672500 -11209.2 -176.217 -144.291 -176.217 -12149.4 284.556 -137.033 263.494 -13598.9 GPRESSURE: 3672500 899.375 -1.14449 130.652 80.5358 231.253 165.859 -35.0982 154.771 -1652.48 PRESSAVG: 3672500 788.673 18.5969 -27.978 18.5969 277.853 78.0644 -21.9045 55.1872 -1119.32 GPRESSAVG: 3672500 777.554 21.6045 -16.6297 17.5817 283.135 70.05 -23.459 55.4614 -1127.35 ENERGY: 3672500 6328.0783 12202.5290 5035.0031 244.4634 -113191.0515 1101.1090 1.4947 0.0000 35301.3429 -52977.0312 309.2884 -88278.3742 -52783.1743 308.9580 -12319.1711 -173.9520 456136.5513 -17.5981 -22.2208 SMD 3672600 -12.3316 -5.92426 -30.2183 0 0 -392.445 PRESSURE: 3672600 -11380.5 208.189 -263.878 208.189 -11937.5 -17.4904 -260.025 -41.1716 -13081.1 GPRESSURE: 3672600 691.972 154.523 -71.4826 143.862 238.498 -116.57 -186.53 33.1123 -1179.83 PRESSAVG: 3672600 758.823 17.9003 54.2681 17.9003 376.62 72.282 59.3849 50.0955 -1116.05 GPRESSAVG: 3672600 764.706 19.6637 43.0095 18.1295 370.865 76.4372 58.7357 36.3456 -1117.94 ENERGY: 3672600 6436.7654 12145.8316 4950.9352 239.2703 -113302.1171 1175.5029 1.5166 0.0000 35422.4652 -52929.8299 310.3496 -88352.2951 -52743.5840 309.5142 -12133.0636 -83.1207 455456.2808 6.4649 5.8757 SMD 3672700 -12.0849 -6.15151 -30.652 0 0 -242.122 PRESSURE: 3672700 -10948.9 98.0815 158.73 98.0815 -11948.1 -35.0897 165.266 -51.0519 -12758.5 GPRESSURE: 3672700 889.164 -33.3714 48.6753 -110.818 367.252 56.1386 120.306 -108.781 -994.715 PRESSAVG: 3672700 686.201 60.9194 80.3966 60.9194 254.21 -4.87848 85.6349 -26.1463 -907.147 GPRESSAVG: 3672700 686.821 61.9578 84.7336 39.0606 265.726 3.4984 81.1772 -22.1731 -909.212 ENERGY: 3672700 6356.0537 12261.0346 5001.8947 239.7332 -113310.1337 1024.7912 0.7158 0.0000 35489.7141 -52936.1966 310.9388 -88425.9107 -52744.0455 310.1059 -11885.1634 87.2335 455642.7502 11.0880 14.4450 SMD 3672800 -11.7414 -6.09995 -30.4629 0 0 -308.189 PRESSURE: 3672800 -11043.1 158.476 607.216 158.476 -11547.5 549.643 618.505 526.461 -12260.6 GPRESSURE: 3672800 1039.04 115.549 316.398 -6.46725 626.978 457.329 283.344 190.066 -162.643 PRESSAVG: 3672800 670.43 49.6392 110.537 49.6392 206.056 14.6753 117.842 -8.03033 -925.474 GPRESSAVG: 3672800 668.262 37.081 102.924 66.4643 204.855 13.2407 116.972 -13.1983 -917.372 ENERGY: 3672800 6372.6306 12294.5272 5066.6149 243.8672 -113590.1717 1381.5896 1.3471 0.0000 35290.4911 -52939.1040 309.1933 -88229.5950 -52756.0513 309.9580 -11617.0576 501.1244 455109.1764 -16.3294 -14.7517 SMD 3672900 -12.2559 -6.0088 -30.5785 0 0 -268.362 PRESSURE: 3672900 -12263.3 -154.697 489.409 -154.697 -12116.2 -437.9 504.447 -463.358 -13419.4 GPRESSURE: 3672900 13.4591 -87.3845 54.1545 -192.128 -56.7313 -350.293 184.343 -356.263 -979.546 PRESSAVG: 3672900 555.305 -48.8496 229.13 -48.8496 309.852 -86.7002 240.701 -110.204 -883.631 GPRESSAVG: 3672900 558.179 -40.241 237.643 -45.079 301.745 -89.3116 239.618 -104.561 -879.664 ENERGY: 3672900 6407.6041 12233.6164 4966.5804 249.0539 -113145.5993 1013.1530 2.3043 0.0000 35266.4151 -53006.8722 308.9824 -88273.2873 -52814.8558 310.0439 -12599.6408 -340.9394 456687.8144 -6.1579 -6.5802 SMD 3673000 -12.319 -5.61824 -30.6444 0 0 -245.813 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3673000 -11266.1 -126.213 368.823 -126.213 -11823.3 -68.9458 380.822 -100.205 -13084.7 GPRESSURE: 3673000 1130.36 -263.516 168.678 -130.71 486.691 -63.7517 139.581 114.74 -893.974 PRESSAVG: 3673000 660.87 -97.8773 203.752 -97.8773 278.941 -81.8775 216.992 -111.606 -864.711 GPRESSAVG: 3673000 663.31 -92.5285 200.616 -100.972 281.38 -89.4749 220.909 -99.0894 -866.903 TIMING: 3673000 CPU: 55405.4, 0.022866/step Wall: 55405.4, 0.022866/step, 22.7771 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3673000 6431.0708 12286.5666 5011.1181 264.3566 -113346.3692 1104.4630 3.4125 0.0000 35396.8679 -52848.5139 310.1253 -88245.3817 -52664.1055 309.9226 -12058.0375 241.0241 456300.5943 25.0332 25.9291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3673000 WRITING COORDINATES TO DCD FILE AT STEP 3673000 WRITING COORDINATES TO RESTART FILE AT STEP 3673000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3673000 FINISHED WRITING RESTART VELOCITIES SMD 3673100 -12.5984 -5.95127 -30.4466 0 0 -314.88 PRESSURE: 3673100 -11260.2 135.286 370.817 135.286 -12036.5 -125.667 377.662 -151.032 -12870.8 GPRESSURE: 3673100 783.193 -119.026 104.737 -1.43497 225.787 -182.091 83.4202 46.2713 -974.124 PRESSAVG: 3673100 699.378 -75.8345 205.035 -75.8345 397.624 -124.282 213.317 -151.903 -1098.98 GPRESSAVG: 3673100 690.546 -78.7465 212.952 -80.1297 409.967 -120.159 209.598 -159.629 -1109.42 ENERGY: 3673100 6482.3914 12197.5405 5016.5654 244.9787 -113617.9187 1304.8588 2.1365 0.0000 35473.9157 -52895.5318 310.8004 -88369.4475 -52707.4870 310.3412 -12055.8604 11.6186 455136.8530 -0.6604 -2.9689 SMD 3673200 -12.381 -5.93586 -30.5415 0 0 -282.251 PRESSURE: 3673200 -11755.3 -40.3266 68.6031 -40.3266 -11511.6 87.1222 82.1436 67.1991 -12397.5 GPRESSURE: 3673200 577.404 -178.511 83.1523 -251.332 645.435 -49.0609 6.72012 49.3716 -599.741 PRESSAVG: 3673200 606.584 34.4798 91.7869 34.4798 282.542 -53.436 104.077 -73.9499 -851.014 GPRESSAVG: 3673200 616.532 34.121 83.1325 35.9854 271.714 -50.9265 112.104 -71.479 -847.767 ENERGY: 3673200 6321.5353 12314.1130 4992.2486 256.1536 -113490.5843 1237.0642 1.8390 0.0000 35368.8247 -52998.8058 309.8796 -88367.6305 -52805.6690 309.8443 -11888.1317 207.6994 455225.4294 12.7039 13.4932 SMD 3673300 -12.0095 -6.16342 -30.9267 0 0 -148.802 PRESSURE: 3673300 -11580.8 92.8724 92.4414 92.8724 -12079.3 244.817 95.7993 222.242 -12426 GPRESSURE: 3673300 743.513 -159.978 132.986 -134.743 39.4916 59.6501 235.657 131.914 -753.181 PRESSAVG: 3673300 662.807 6.49966 113.14 6.49966 228.387 8.64936 120.431 -13.0508 -943.647 GPRESSAVG: 3673300 654.657 12.1526 125.041 1.2252 231.424 6.73195 127.706 -23.3409 -941.814 ENERGY: 3673300 6330.3853 12315.9127 5000.4027 256.2843 -113624.4904 1337.0907 2.0234 0.0000 35334.6718 -53047.7196 309.5804 -88382.3914 -52851.8811 309.3969 -12028.7123 9.9412 454920.9251 -17.4841 -18.5778 SMD 3673400 -12.4421 -6.22591 -30.3573 0 0 -346.941 PRESSURE: 3673400 -12057.8 213.712 155.216 213.712 -12474.3 49.79 158.785 17.001 -13057 GPRESSURE: 3673400 413.805 -8.52913 123.945 -64.9321 -207.808 43.2169 59.5453 -17.7062 -1193.73 PRESSAVG: 3673400 659.172 -2.72406 39.5649 -2.72406 240.819 -15.9638 41.7195 -42.5018 -894.869 GPRESSAVG: 3673400 666.079 -18.7137 31.0433 4.20516 245.588 -12.3115 30.3605 -40.2519 -899.233 ENERGY: 3673400 6450.2797 12376.9412 5001.1869 241.6834 -113336.7745 977.6385 2.9836 0.0000 35190.8127 -53095.2485 308.3200 -88286.0612 -52910.7368 309.2196 -12529.7297 -329.2443 456521.9237 1.7077 4.1444 SMD 3673500 -12.5233 -6.09977 -30.1432 0 0 -421.654 PRESSURE: 3673500 -12071.8 -186.138 169.662 -186.138 -12211.8 -307.7 173.726 -339.63 -13138.9 GPRESSURE: 3673500 533.103 -149.126 107.579 -311.598 249.167 -189.439 152.135 -266.3 -996.771 PRESSAVG: 3673500 686.232 -6.62266 50.3513 -6.62266 260.951 -166.159 55.541 -196.845 -888.893 GPRESSAVG: 3673500 685.852 -1.82646 46.9728 1.81418 260.971 -163.537 58.825 -192.313 -880.236 ENERGY: 3673500 6440.0149 12260.4530 4980.3549 246.4264 -113795.7581 1336.0064 2.1400 0.0000 35356.2498 -53174.1127 309.7695 -88530.3625 -52985.7196 309.9621 -12474.1381 -71.5001 454542.5735 19.4298 22.1956 SMD 3673600 -12.091 -5.86579 -30.82 0 0 -186.897 PRESSURE: 3673600 -11593.7 21.5758 534.452 21.5758 -11801.9 -547.376 533.534 -587.974 -12534 GPRESSURE: 3673600 716.378 81.0119 213.03 -25.4201 338.012 -289.029 354.666 -397.195 -633.242 PRESSAVG: 3673600 505.176 40.7625 92.028 40.7625 255.855 -75.9594 94.9156 -111.365 -899.204 GPRESSAVG: 3673600 503.625 46.5279 100.145 39.1519 250.486 -75.3158 90.412 -116.218 -902.511 ENERGY: 3673600 6441.3043 12328.2931 5055.3579 230.8364 -113728.3275 1275.5638 2.7979 0.0000 35181.5765 -53212.5977 308.2391 -88394.1742 -53025.0656 309.4710 -11976.5196 140.3828 454796.9182 -46.0579 -49.4668 SMD 3673700 -11.832 -6.35179 -30.4913 0 0 -301.45 PRESSURE: 3673700 -11603.2 246.125 -74.4736 246.125 -11866.3 -75.8378 -71.1542 -100.112 -12646.8 GPRESSURE: 3673700 967.195 207.132 213.705 170.989 535.458 53.3739 -0.171885 -2.28034 -755.704 PRESSAVG: 3673700 658.965 16.0031 92.3441 16.0031 290.793 -58.2507 92.7213 -92.0091 -917.423 GPRESSAVG: 3673700 663.567 15.6325 88.3013 16.9022 296.852 -55.0688 98.8898 -85.6446 -921.02 ENERGY: 3673700 6483.6724 12324.4679 4992.8448 248.1824 -113698.0926 1319.7871 2.9531 0.0000 35212.6449 -53113.5400 308.5113 -88326.1849 -52926.6142 308.8632 -12038.7472 248.9832 454990.5408 10.7784 13.1330 SMD 3673800 -12.5401 -6.03007 -30.7386 0 0 -215.862 PRESSURE: 3673800 -11662.8 293.933 148.657 293.933 -11876.2 -28.8359 152.707 -44.2583 -12693 GPRESSURE: 3673800 833.386 231.671 327.758 217.869 642.281 103.992 203.094 -23.3505 -889.124 PRESSAVG: 3673800 729.661 -6.27894 -48.8075 -6.27894 262.123 49.7726 -43.6972 29.2551 -964.313 GPRESSAVG: 3673800 733.056 -5.35104 -46.5821 -12.0718 260.915 44.9257 -44.0398 25.9382 -960.005 ENERGY: 3673800 6380.3888 12328.6382 5098.4597 230.9110 -113479.1968 1181.1172 2.4213 0.0000 35132.0971 -53125.1635 307.8056 -88257.2606 -52942.2273 309.8569 -12077.3140 195.5144 455571.2131 9.1571 11.3221 SMD 3673900 -12.2665 -5.67045 -30.5695 0 0 -274.978 PRESSURE: 3673900 -11838.8 -316.512 392.395 -316.512 -12209.1 81.657 396.101 64.0902 -12585.4 GPRESSURE: 3673900 660.381 -225.906 304.902 -279.9 355.903 24.5495 330.307 49.8057 -693.244 PRESSAVG: 3673900 667.081 31.0165 125.153 31.0165 220.578 8.8403 127.668 -9.35435 -939.219 GPRESSAVG: 3673900 668.309 33.2132 127.923 22.4104 211.703 10.1802 131.003 -7.84297 -944.046 ENERGY: 3673900 6446.6360 12244.0297 5004.9719 243.6941 -113855.3201 1325.0648 1.7094 0.0000 35499.4231 -53089.7911 311.0239 -88589.2142 -52911.2760 310.1538 -12211.0777 107.6800 454019.3366 -17.1867 -21.3447 SMD 3674000 -12.6622 -5.82571 -30.6484 0 0 -247.893 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3674000 -11775.5 -322.088 309.368 -322.088 -12535 -66.958 310.756 -84.4783 -13268.7 GPRESSURE: 3674000 624.734 -70.7144 102.953 -302.615 281.911 -76.7414 57.7533 -92.3749 -1152.34 PRESSAVG: 3674000 760.913 -61.2449 112.139 -61.2449 135.337 -44.025 116.341 -62.6939 -784.348 GPRESSAVG: 3674000 755.653 -57.9151 106.522 -48.9653 143.204 -47.6127 106.285 -67.7188 -786.594 TIMING: 3674000 CPU: 55428.4, 0.0229972/step Wall: 55428.4, 0.0229972/step, 22.9014 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3674000 6433.5077 12355.2603 5044.3153 225.0034 -113867.9945 1386.3896 2.0982 0.0000 35315.7379 -53105.6821 309.4145 -88421.4200 -52917.6963 310.9859 -12526.4019 -81.8978 454467.8859 37.3007 37.4207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3674000 WRITING COORDINATES TO DCD FILE AT STEP 3674000 WRITING COORDINATES TO RESTART FILE AT STEP 3674000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3674000 FINISHED WRITING RESTART VELOCITIES SMD 3674100 -12.0578 -5.91941 -30.3642 0 0 -346.988 PRESSURE: 3674100 -12026.7 -41.5198 -52.6101 -41.5198 -12405.1 65.5732 -44.4178 50.3122 -13255.3 GPRESSURE: 3674100 472.636 -17.2788 -127.177 -46.0681 -189.218 115.235 -220.159 27.5695 -1247.53 PRESSAVG: 3674100 658.617 41.4772 44.3511 41.4772 183.989 -34.6434 47.6833 -51.871 -972.647 GPRESSAVG: 3674100 658.518 34.2535 48.0797 29.7767 179.044 -41.1224 52.2291 -47.0778 -965.083 ENERGY: 3674100 6425.3259 12360.8734 5009.3410 239.5342 -113503.4543 1181.3201 1.9231 0.0000 35102.4380 -53182.6987 307.5457 -88285.1366 -52988.3251 308.8510 -12562.3564 -321.3720 455323.4591 -43.3471 -42.5066 SMD 3674200 -12.2535 -5.62949 -30.8144 0 0 -190.911 PRESSURE: 3674200 -12032.6 -207.738 150.164 -207.738 -12071 -137.984 157.391 -158.383 -12956.8 GPRESSURE: 3674200 493.754 -70.1898 191.746 -136.072 139.958 86.166 96.6317 80.6404 -1305.35 PRESSAVG: 3674200 773.444 -102.639 9.09512 -102.639 178.925 -44.3974 17.543 -62.5478 -923.736 GPRESSAVG: 3674200 767.946 -96.3742 2.24621 -92.669 179.505 -37.685 17.9852 -56.5119 -929.131 ENERGY: 3674200 6480.6026 12213.2753 5045.8090 264.4355 -113531.4620 1179.6902 2.3982 0.0000 35191.6153 -53153.6359 308.3270 -88345.2512 -52968.3544 308.9382 -12353.4499 -223.8791 454756.0084 9.5443 6.1065 SMD 3674300 -12.5935 -5.69353 -30.6112 0 0 -261.85 PRESSURE: 3674300 -11934.6 133.703 69.2459 133.703 -11971.8 77.8687 76.5468 62.6606 -12900.7 GPRESSURE: 3674300 690.468 66.5022 25.5162 -92.7009 375.614 174.654 67.8099 27.1453 -843.526 PRESSAVG: 3674300 714.857 -16.7351 -25.8857 -16.7351 134.853 122.894 -19.0281 104.247 -877.229 GPRESSAVG: 3674300 721.81 -21.9567 -28.6905 -21.1424 134.051 122.284 -13.8631 99.7194 -877.699 ENERGY: 3674300 6431.2343 12343.9780 5029.8790 279.4273 -113777.6200 1243.2522 2.6027 0.0000 35379.7218 -53067.5248 309.9751 -88447.2466 -52875.9276 309.5402 -12268.9996 74.1851 454099.9329 -9.1731 -7.2795 SMD 3674400 -12.3941 -5.7372 -30.5259 0 0 -291.847 PRESSURE: 3674400 -11443.1 90.8612 -428.377 90.8612 -12268 80.2695 -418.78 58.799 -13045.9 GPRESSURE: 3674400 609.407 -84.4951 -84.4793 57.8622 2.74523 -222.551 -207.89 -128.747 -1172.2 PRESSAVG: 3674400 743.401 67.996 -141.504 67.996 200.726 42.9842 -132.064 22.3445 -1014.67 GPRESSAVG: 3674400 742.44 69.4139 -135.479 68.0005 205.068 37.3256 -134.055 25.0819 -1012.82 ENERGY: 3674400 6391.6503 12297.8428 5021.2417 254.5778 -113372.1037 1058.2409 2.9902 0.0000 35194.5433 -53151.0167 308.3527 -88345.5600 -52963.0826 309.3438 -12252.3499 -186.6817 454999.7371 -23.5155 -21.7723 SMD 3674500 -12.293 -5.89718 -30.8942 0 0 -164.256 PRESSURE: 3674500 -10803.1 285.895 -198.498 285.895 -11830.4 14.8122 -192.081 -14.9942 -12943.1 GPRESSURE: 3674500 1393.49 55.3173 61.1387 5.3927 597.041 -66.0981 -84.2084 183.938 -631.661 PRESSAVG: 3674500 751.686 30.5832 41.0954 30.5832 168.626 41.6498 49.572 18.567 -911.41 GPRESSAVG: 3674500 746.798 28.6197 37.5462 26.9285 172.352 54.8496 45.3048 6.3477 -906.809 ENERGY: 3674500 6439.7195 12184.4482 4985.6831 233.2895 -113436.5744 1112.6741 2.1322 0.0000 35384.3561 -53094.2718 310.0157 -88478.6279 -52907.9982 309.0378 -11858.8648 452.9558 453739.7068 2.9673 4.1137 SMD 3674600 -12.5077 -5.77323 -30.6968 0 0 -233.167 PRESSURE: 3674600 -11699.8 53.0017 265.13 53.0017 -12328.9 284.278 268.229 251.332 -13748 GPRESSURE: 3674600 745.231 -14.02 268.471 -82.0888 55.2114 199.828 171.631 222.081 -1224.59 PRESSAVG: 3674600 804.267 95.1371 13.333 95.1371 129.011 75.7765 19.0049 46.7584 -955.585 GPRESSAVG: 3674600 806.272 95.7445 7.8973 99.1254 128.118 72.9669 16.7253 57.0741 -954.956 ENERGY: 3674600 6483.2709 12266.2532 5108.8960 259.5216 -113529.3291 1144.2267 2.6981 0.0000 35141.9609 -53122.5018 307.8920 -88264.4626 -52937.2454 308.6369 -12592.2652 -141.3824 453604.5189 -7.4355 -6.8554 SMD 3674700 -13.0358 -5.38106 -30.5463 0 0 -285.801 PRESSURE: 3674700 -11565.2 485.255 -127.033 485.255 -11817.6 109.248 -122.165 78.8006 -13068.6 GPRESSURE: 3674700 839.42 49.5277 -32.4995 53.6386 158.727 -69.7138 -1.32398 -156.807 -978.196 PRESSAVG: 3674700 787.662 94.7306 116.98 94.7306 141.306 -18.2183 123.912 -49.4482 -946.334 GPRESSAVG: 3674700 791.861 94.7522 112.39 87.7931 137.724 -24.7863 119.391 -55.0481 -949.875 ENERGY: 3674700 6440.3951 12218.4947 4968.4645 254.3058 -113735.9757 1318.1344 2.7639 0.0000 35408.1011 -53125.3164 310.2238 -88533.4175 -52934.7748 308.8052 -12150.4759 6.6500 454077.1989 -5.7887 -6.7632 SMD 3674800 -12.5845 -5.51803 -31.0299 0 0 -118.143 PRESSURE: 3674800 -11479.6 393.242 -435.135 393.242 -11999.8 118.561 -432.206 88.7704 -12621.8 GPRESSURE: 3674800 813.278 201.621 -304.488 239.023 308.426 191.031 -256.935 234.243 -724.058 PRESSAVG: 3674800 762.144 126.555 26.9776 126.555 160.699 46.5125 31.7504 19.9223 -940.559 GPRESSAVG: 3674800 756.325 130.151 40.5056 143.816 160.69 45.914 40.9711 13.2705 -943.525 ENERGY: 3674800 6342.6036 12307.4673 5013.4152 256.5570 -113801.5395 1433.9677 2.2577 0.0000 35198.7692 -53246.5017 308.3897 -88445.2709 -53057.4070 309.1722 -12033.7423 132.5486 454258.9287 -5.9055 -8.8366 SMD 3674900 -12.5355 -5.71693 -30.6592 0 0 -247.274 PRESSURE: 3674900 -11301.1 229.089 402.049 229.089 -12218.3 -11.8378 402.275 -33.94 -12983 GPRESSURE: 3674900 1234.86 132.269 219.748 238.534 203.403 124.388 130.986 131.956 -609.751 PRESSAVG: 3674900 772.33 69.5745 73.5853 69.5745 67.7799 -22.7506 75.4978 -50.7157 -894.632 GPRESSAVG: 3674900 778.571 69.554 68.7051 52.8726 68.4235 -23.9531 68.8165 -40.8959 -888.401 ENERGY: 3674900 6461.3094 12238.9168 5033.6442 252.4924 -113909.9553 1497.9007 1.1886 0.0000 35230.0098 -53194.4935 308.6634 -88424.5033 -53012.4853 309.6651 -12167.4545 276.1691 453323.2405 -18.1740 -13.8022 SMD 3675000 -12.3779 -6.13989 -30.5469 0 0 -286.632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3675000 -11075.7 147.443 128.98 147.443 -12609.3 -363.164 131.834 -380.503 -12882.1 GPRESSURE: 3675000 822.733 69.8157 24.9341 92.1203 207.329 -120.285 -3.00805 19.499 -729.457 PRESSAVG: 3675000 808.925 -23.5185 -10.8553 -23.5185 159.856 -75.0371 -9.83878 -93.6726 -932.62 GPRESSAVG: 3675000 795.686 -23.8098 -25.1843 -19.289 162.026 -66.9842 -6.69174 -98.9129 -931.521 TIMING: 3675000 CPU: 55451.3, 0.022941/step Wall: 55451.3, 0.022941/step, 22.8391 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3675000 6435.4393 12161.5582 5055.1612 262.5412 -113550.8136 1183.7583 1.4183 0.0000 35297.8146 -53153.1225 309.2575 -88450.9371 -52966.0523 309.9380 -12189.0347 100.2017 453405.3949 12.0539 8.7305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3675000 WRITING COORDINATES TO DCD FILE AT STEP 3675000 WRITING COORDINATES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART VELOCITIES SMD 3675100 -12.3968 -5.72169 -30.8755 0 0 -172.831 PRESSURE: 3675100 -11673.3 -18.1988 103.562 -18.1988 -12558.1 -329.479 102.774 -345.921 -13144.3 GPRESSURE: 3675100 597.921 123.964 52.4381 116.913 168.812 -212.89 -29.7951 -221.711 -845.913 PRESSAVG: 3675100 793.943 21.9735 34.7174 21.9735 165.953 -66.8094 34.6158 -85.4031 -948.913 GPRESSAVG: 3675100 791.599 21.518 49.3972 28.2253 171.257 -70.3526 33.0161 -75.947 -954.539 ENERGY: 3675100 6480.9673 12209.4187 5089.4346 267.4404 -113604.5484 1127.5989 1.5583 0.0000 35294.4067 -53133.7235 309.2276 -88428.1301 -52946.2440 310.0603 -12458.5594 -26.3933 454179.7987 3.6610 2.7725 SMD 3675200 -12.514 -5.73882 -30.7362 0 0 -221.567 PRESSURE: 3675200 -11912.7 168.511 275.181 168.511 -12466.5 -74.7592 271.537 -92.8341 -12719.9 GPRESSURE: 3675200 445.941 135.483 281.802 29.2057 -43.7922 -263.458 198.998 -254.082 -591.029 PRESSAVG: 3675200 693.831 27.1894 -21.6083 27.1894 133.149 -58.7365 -25.0992 -78.1609 -861.501 GPRESSAVG: 3675200 704.888 23.2192 -17.9301 24.5887 125.553 -53.5242 -13.7039 -84.8715 -855.848 ENERGY: 3675200 6528.6778 12230.8350 5060.1435 247.5925 -114032.3921 1446.1378 0.8321 0.0000 35379.1701 -53139.0033 309.9703 -88518.1734 -52957.5605 309.1385 -12366.3639 -62.9600 454068.6821 -11.5071 -8.4692 LDB: ============= START OF LOAD BALANCING ============== 55463.5 LDB: ============== END OF LOAD BALANCING =============== 55463.5 SMD 3675300 -12.6937 -5.72274 -30.5273 0 0 -294.486 PRESSURE: 3675300 -11155.9 11.9147 248.413 11.9147 -12486.4 216.955 254.558 190.289 -12545.4 GPRESSURE: 3675300 951.705 -4.56932 181.727 -35.131 205.031 16.6314 168.895 -63.0158 -805.085 PRESSAVG: 3675300 655.525 -3.89445 92.228 -3.89445 231.045 23.6667 93.1905 1.48025 -821.01 GPRESSAVG: 3675300 655.34 -6.04899 97.3054 -4.69258 230.762 23.1326 85.0315 11.1791 -824.553 ENERGY: 3675300 6418.6835 12214.0443 5111.8122 261.3006 -113708.2591 1176.2029 1.9751 0.0000 35309.1715 -53215.0690 309.3570 -88524.2404 -53031.1679 309.3416 -12062.5751 117.2171 454288.8956 21.8536 20.5160 LDB: ============= START OF LOAD BALANCING ============== 55465.8 LDB: TIME 55465.8 LOAD: AVG 1.50823 MAX 1.56385 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22518 LDB: TIME 55465.8 LOAD: AVG 1.50823 MAX 1.56385 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22518 LDB: ============== END OF LOAD BALANCING =============== 55465.8 SMD 3675400 -12.4808 -5.57873 -30.7867 0 0 -204.704 PRESSURE: 3675400 -12221.2 -3.12847 137.742 -3.12847 -12356 223.004 140.367 193.029 -12869.6 GPRESSURE: 3675400 285.397 17.4936 235.43 76.1328 378.157 98.4697 259.069 121.704 -910.485 PRESSAVG: 3675400 645.938 24.8857 199.998 24.8857 302.297 -44.555 204.804 -73.2937 -877.011 GPRESSAVG: 3675400 643.509 30.0446 201.181 19.4233 303.059 -40.0414 196.151 -74.6472 -878.425 ENERGY: 3675400 6460.5657 12323.3518 4969.5332 244.1489 -113592.3105 1174.8734 2.2637 0.0000 35150.5372 -53267.0365 307.9671 -88417.5738 -53082.4301 309.0023 -12482.2645 -82.3103 453769.6561 23.7416 22.7147 SMD 3675500 -12.503 -5.65145 -31.1342 0 0 -84.362 PRESSURE: 3675500 -11387.7 -303.307 162.123 -303.307 -11993.9 220.107 158.469 198.413 -12735.2 GPRESSURE: 3675500 1102.17 -49.251 84.9323 -340.634 558.974 162.22 286.15 236.678 -657.33 PRESSAVG: 3675500 658.22 -92.708 97.6624 -92.708 249.155 34.407 100.064 10.7981 -967.386 GPRESSAVG: 3675500 659.364 -78.7837 90.7997 -83.0637 247.12 24.56 100.532 16.8114 -957.389 ENERGY: 3675500 6398.0184 12171.8085 5044.7465 272.5064 -113604.9752 1284.5284 1.7154 0.0000 35202.2456 -53229.4059 308.4202 -88431.6516 -53047.5668 308.7465 -12038.9284 334.6056 454210.5334 -20.0037 -16.9685 SMD 3675600 -12.8074 -5.49611 -30.6218 0 0 -262.716 PRESSURE: 3675600 -12213.1 120.547 195.994 120.547 -12390.9 -86.115 203.459 -106.218 -12570.6 GPRESSURE: 3675600 508.378 -114.677 1.38855 -6.0933 -132.383 88.7164 211.679 201.337 -945.411 PRESSAVG: 3675600 648.935 -18.2225 147.054 -18.2225 329.082 62.2352 148.968 42.8818 -880.545 GPRESSAVG: 3675600 657.577 -33.4483 144.009 -23.7835 321.813 69.2172 155.133 32.507 -893.908 ENERGY: 3675600 6457.9493 12265.4820 5067.9851 249.2613 -113757.6730 1367.6730 2.8256 0.0000 35153.5947 -53192.9021 307.9939 -88346.4968 -53007.6270 309.0335 -12391.5408 -189.8053 454425.3587 32.4905 28.4940 SMD 3675700 -12.5604 -5.66752 -30.7265 0 0 -226.686 PRESSURE: 3675700 -12392.7 48.1022 55.4821 48.1022 -11841.1 -382.96 61.675 -412.979 -13159.5 GPRESSURE: 3675700 363.608 -70.8787 56.2068 -146.971 418.415 -146.355 -111.866 -134.953 -924.91 PRESSAVG: 3675700 612.905 -13.4681 196.443 -13.4681 292.191 -40.0686 204.364 -64.5222 -979.537 GPRESSAVG: 3675700 611.824 -18.2676 200.913 -9.03323 295.651 -29.0943 200.715 -64.9176 -975.406 ENERGY: 3675700 6493.4394 12364.3163 5003.3324 235.4201 -113562.8020 1153.2115 3.9745 0.0000 35185.6900 -53123.4177 308.2751 -88309.1077 -52942.8722 308.6339 -12464.4567 -47.6289 456208.2402 -24.8135 -22.6437 SMD 3675800 -12.4633 -5.39526 -30.9508 0 0 -149.09 PRESSURE: 3675800 -11880 121.413 306.996 121.413 -11626.5 -39.2104 306.498 -68.7904 -12538.3 GPRESSURE: 3675800 754.514 -14.2331 201.086 -91.464 424.827 41.4285 226.041 70.9524 -343.971 PRESSAVG: 3675800 601.189 82.4463 154.623 82.4463 314.414 -28.1918 156.348 -56.2441 -895.958 GPRESSAVG: 3675800 590.933 76.3924 156.377 70.8035 313.382 -45.5144 163.125 -53.9111 -885.56 ENERGY: 3675800 6462.3924 12268.6714 5000.3848 260.5784 -113878.1331 1382.2103 3.2849 0.0000 35324.0150 -53176.5959 309.4871 -88500.6109 -52992.8769 309.9907 -12014.9370 278.4570 454379.2636 6.5483 6.2516 SMD 3675900 -12.8864 -5.53091 -30.6361 0 0 -258.76 PRESSURE: 3675900 -11846.7 367.615 217.11 367.615 -12291 191.414 218.786 154.157 -12843.3 GPRESSURE: 3675900 727.895 178.328 229.481 119.718 -222.574 150.518 351.787 83.5176 -741.535 PRESSAVG: 3675900 634.135 42.9251 142.848 42.9251 295.365 100.639 143.344 65.6316 -918.352 GPRESSAVG: 3675900 638.23 48.0424 148.1 54.3581 290.795 102.147 141.334 62.386 -926.689 ENERGY: 3675900 6467.3065 12342.3359 5036.5248 254.0404 -113814.9146 1208.3845 4.2938 0.0000 35211.6031 -53290.4257 308.5022 -88502.0287 -53103.4725 309.3111 -12327.0014 -78.7380 454982.6590 3.7158 0.7786 SMD 3676000 -12.4647 -5.1863 -30.9816 0 0 -139.088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3676000 -11840 215.219 -56.0901 215.219 -11900.3 38.4919 -54.6664 6.53707 -13187 GPRESSURE: 3676000 796.904 11.5829 85.7168 130.138 437.782 27.2022 59.6289 31.1191 -974.343 PRESSAVG: 3676000 660.986 11.3956 130.98 11.3956 246.513 18.7817 131.629 -18.08 -935.692 GPRESSAVG: 3676000 663.708 17.8778 123.733 10.084 255.974 21.4082 137.881 -13.8928 -940.67 TIMING: 3676000 CPU: 55474.2, 0.0228539/step Wall: 55474.2, 0.0228539/step, 22.746 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3676000 6457.9799 12383.7482 5076.3743 251.8724 -113941.8935 1515.8269 3.7202 0.0000 34932.9379 -53319.4338 306.0607 -88252.3717 -53138.2156 308.2756 -12309.1172 86.7810 454697.4607 -9.3978 -6.9961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3676000 WRITING COORDINATES TO DCD FILE AT STEP 3676000 WRITING COORDINATES TO RESTART FILE AT STEP 3676000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3676000 FINISHED WRITING RESTART VELOCITIES SMD 3676100 -13.0938 -5.69919 -30.9162 0 0 -162.153 PRESSURE: 3676100 -11506.9 131.014 107.033 131.014 -11940.9 100.487 109.196 73.7267 -12903.1 GPRESSURE: 3676100 989.709 12.4097 65.3767 -22.0355 47.1534 26.1658 172.378 175.247 -873.455 PRESSAVG: 3676100 659.227 11.3095 91.1035 11.3095 225.675 42.3569 92.2801 16.4808 -960.115 GPRESSAVG: 3676100 655.884 12.3962 87.3089 5.05218 225.087 43.2039 84.0506 5.83256 -959.345 ENERGY: 3676100 6404.8583 12282.6821 5029.7831 253.5993 -113841.4285 1307.1212 3.0952 0.0000 35246.2546 -53314.0348 308.8058 -88560.2894 -53127.2904 308.7683 -12116.9397 54.4692 454896.5147 -25.0709 -26.1247 SMD 3676200 -12.9555 -5.80364 -30.7875 0 0 -207.218 PRESSURE: 3676200 -12172.7 287.218 30.8769 287.218 -12339.3 85.4978 34.401 56.178 -13030.7 GPRESSURE: 3676200 435.494 302.644 -70.9355 302.702 -105.072 140.281 89.3733 117.42 -929.82 PRESSAVG: 3676200 633.352 155.037 46.6267 155.037 265.129 64.2801 50.9568 37.7618 -818.508 GPRESSAVG: 3676200 635.755 147.767 50.3529 164.404 261.054 61.1484 51.0922 45.101 -820.154 ENERGY: 3676200 6435.0647 12276.0156 5058.8865 254.2433 -113866.3812 1355.6561 3.0435 0.0000 35100.3148 -53383.1568 307.5271 -88483.4716 -53200.3625 308.5135 -12514.2218 -199.7993 455187.3273 26.6576 25.5517 SMD 3676300 -12.9928 -5.66206 -30.5481 0 0 -290.72 PRESSURE: 3676300 -11313.4 -25.6614 258.417 -25.6614 -12359.3 -2.04603 256.747 -28.3636 -12773.7 GPRESSURE: 3676300 842.04 137.902 100.115 -141.156 382.395 92.4442 223.22 4.34801 -738.842 PRESSAVG: 3676300 673.585 77.7408 79.388 77.7408 202.886 35.5633 79.6947 8.64625 -822.68 GPRESSAVG: 3676300 663.479 93.4255 71.2304 65.5417 210.271 34.0731 87.8276 13.4588 -814.624 ENERGY: 3676300 6438.4817 12229.4033 5009.9096 269.1101 -113955.3689 1516.4227 2.1274 0.0000 35166.5563 -53323.3578 308.1075 -88489.9141 -53140.1563 308.3786 -12148.8007 161.8642 453832.9294 17.9306 19.7085 SMD 3676400 -12.9436 -6.01171 -30.5707 0 0 -283.219 PRESSURE: 3676400 -11215.7 -226.222 42.4922 -226.222 -12729.6 -93.2336 43.786 -106.853 -13121.4 GPRESSURE: 3676400 841.556 -219.992 -94.6173 -19.0894 -22.8772 49.3764 -76.1418 74.1279 -1063.77 PRESSAVG: 3676400 695.804 95.3475 -7.59168 95.3475 192.233 18.5512 -7.45125 -2.15215 -923.749 GPRESSAVG: 3676400 690.334 83.7666 -7.40461 101.341 194.869 22.9948 -6.51191 -4.46682 -920.832 ENERGY: 3676400 6295.6601 12446.0244 4995.5844 249.4112 -113632.2450 1097.4866 2.1122 0.0000 35123.4621 -53422.5039 307.7299 -88545.9660 -53235.4013 308.5728 -12355.5717 -81.6976 455198.8695 -11.9039 -11.8765 SMD 3676500 -12.2785 -6.12148 -30.7355 0 0 -226.324 PRESSURE: 3676500 -12123.7 -122.418 -144.744 -122.418 -12544.5 306.815 -150.556 294.222 -13447.4 GPRESSURE: 3676500 342.529 -416.35 -70.8602 -158.669 174.856 255.9 -131.585 283.215 -1239.53 PRESSAVG: 3676500 687.372 81.1546 46.3156 81.1546 320.975 130.581 42.5283 114.587 -948.538 GPRESSAVG: 3676500 702.086 72.9142 53.0849 86.717 304.718 129.347 32.4808 99.1776 -954.731 ENERGY: 3676500 6481.6182 12278.2343 5016.0582 244.7740 -113851.4503 1248.4113 0.8388 0.0000 35103.0176 -53478.4978 307.5508 -88581.5154 -53291.5679 308.3097 -12705.1848 -240.7152 454433.2940 19.9363 17.3577 SMD 3676600 -12.5471 -6.15997 -30.8059 0 0 -202.223 PRESSURE: 3676600 -11897.7 156.498 -21.3559 156.498 -11943.6 75.0106 -18.2279 65.1823 -13672 GPRESSURE: 3676600 176.429 93.7428 35.2388 5.44135 225.256 37.4668 -132.709 91.2631 -1473.88 PRESSAVG: 3676600 663.972 20.2707 48.9513 20.2707 313.943 85.6989 47.3213 74.0332 -909.126 GPRESSAVG: 3676600 656.271 28.3305 36.2706 6.98812 319.133 75.2484 52.5711 83.4973 -920.596 ENERGY: 3676600 6501.8771 12209.9915 5028.3304 239.1060 -113567.8426 1191.6791 1.4534 0.0000 34983.3743 -53412.0308 306.5026 -88395.4051 -53225.8632 308.4492 -12504.4209 -357.3990 455925.6704 22.9296 18.2693 SMD 3676700 -12.3274 -5.59006 -30.4144 0 0 -338.562 PRESSURE: 3676700 -11148.5 40.3453 -83.6812 40.3453 -11195.8 -136.748 -75.5398 -150.568 -12828.4 GPRESSURE: 3676700 996.819 86.0353 91.432 153.581 753.222 -36.6517 -83.8968 -219.915 -856.823 PRESSAVG: 3676700 564.609 35.2905 1.80865 35.2905 313.268 -27.5305 8.3404 -38.1301 -924.942 GPRESSAVG: 3676700 570.39 36.0593 3.65307 42.9158 310.283 -32.102 8.63362 -33.7234 -914.375 ENERGY: 3676700 6326.3273 12263.0827 5029.8520 257.5325 -113664.1449 1399.3640 2.1418 0.0000 34989.0864 -53396.7582 306.5526 -88385.8446 -53211.2240 308.5946 -11724.2369 297.7393 456160.8719 -15.6884 -11.2343 SMD 3676800 -12.8007 -5.83919 -30.789 0 0 -208.778 PRESSURE: 3676800 -11186.2 -82.7182 -156.589 -82.7182 -11351.8 198.332 -153.086 176.432 -13539.5 GPRESSURE: 3676800 800.31 121.354 -60.9501 138.124 599.309 266.527 -206.848 61.9662 -1103.55 PRESSAVG: 3676800 668.3 51.009 7.6236 51.009 352.725 74.2126 12.6016 56.3896 -1096.23 GPRESSAVG: 3676800 669.585 49.5751 22.5498 54.0197 354.839 97.3277 6.90273 49.0801 -1087.74 ENERGY: 3676800 6386.4175 12206.8313 4998.5039 225.5114 -114153.0105 1632.5944 2.9680 0.0000 35298.8688 -53401.3153 309.2667 -88700.1840 -53218.8546 308.4296 -12025.8584 98.6911 455207.0146 -25.0682 -21.1071 SMD 3676900 -12.7224 -5.2733 -30.6288 0 0 -264.79 PRESSURE: 3676900 -11911.1 67.9395 50.7533 67.9395 -11542.6 -319.098 57.348 -343.212 -13159 GPRESSURE: 3676900 354.871 156.985 -68.7869 164.082 537.522 -164.595 -173.651 -173.36 -1058.5 PRESSAVG: 3676900 642.081 5.35063 83.9206 5.35063 325.939 16.3975 90.4124 -5.13786 -982.822 GPRESSAVG: 3676900 637.545 -2.41924 73.9504 11.0241 326.882 2.30096 91.3601 13.8194 -991.039 ENERGY: 3676900 6438.7547 12266.0353 5003.1147 235.2673 -113732.1666 1248.1132 3.6255 0.0000 35227.9231 -53309.3327 308.6452 -88537.2558 -53125.5656 309.0020 -12204.2423 -55.3690 455462.4791 -4.9339 -8.8704 SMD 3677000 -12.6615 -5.99193 -30.502 0 0 -309.18 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3677000 -11689.4 -24.7301 228.054 -24.7301 -11747.6 187.375 231.498 171.188 -12544.9 GPRESSURE: 3677000 706.733 72.4944 156.805 6.15602 589.682 71.5445 74.1416 -117.17 -443.259 PRESSAVG: 3677000 695.324 -23.8443 -47.9627 -23.8443 341.573 -49.7291 -41.9618 -68.7969 -1029.65 GPRESSAVG: 3677000 701.254 -5.24691 -37.8869 -36.7547 350.38 -53.5157 -47.833 -85.3916 -1038.3 TIMING: 3677000 CPU: 55497.1, 0.0229557/step Wall: 55497.1, 0.0229557/step, 22.841 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3677000 6429.5820 12303.4997 5001.3611 234.9106 -113971.9625 1538.0921 2.9365 0.0000 35184.6294 -53276.9510 308.2658 -88461.5804 -53089.6856 309.5800 -11993.9403 284.3854 455911.8555 2.4173 4.4448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3677000 WRITING COORDINATES TO DCD FILE AT STEP 3677000 WRITING COORDINATES TO RESTART FILE AT STEP 3677000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3677000 FINISHED WRITING RESTART VELOCITIES SMD 3677100 -12.7208 -5.66988 -30.6268 0 0 -266.181 PRESSURE: 3677100 -11671.8 -149.673 191.059 -149.673 -11960 396.122 196.257 371.941 -12651.4 GPRESSURE: 3677100 582.058 57.7769 7.67065 -41.6782 447.719 204.729 1.72978 232.843 -651.283 PRESSAVG: 3677100 520.55 -125.17 -4.89113 -125.17 287.369 158.536 -0.944881 139.276 -934.827 GPRESSAVG: 3677100 527.772 -123.732 -6.14872 -116.519 284.44 164.078 9.88296 142.556 -933.164 ENERGY: 3677100 6360.4979 12218.2594 5003.4478 252.1284 -113482.5881 1178.7796 2.5370 0.0000 35155.3350 -53311.6029 308.0092 -88466.9380 -53126.7118 308.5872 -12094.4051 126.1647 456695.2185 -42.3029 -40.3175 SMD 3677200 -12.4753 -5.7711 -31.2051 0 0 -65.6386 PRESSURE: 3677200 -11912.1 -167.451 218.439 -167.451 -12158.8 -92.7083 205.454 -126.462 -12848.7 GPRESSURE: 3677200 825.231 61.4574 -16.4591 24.2514 303.325 -164.046 -192.126 -284.596 -695.209 PRESSAVG: 3677200 664.157 77.4963 -5.93535 77.4963 330.756 158.41 -9.49736 130.683 -896.728 GPRESSAVG: 3677200 658.021 72.137 -7.71316 82.6481 332.976 163.581 -4.22615 125.912 -897.997 ENERGY: 3677200 6375.1991 12247.3044 5039.5815 248.9776 -114055.9233 1502.0563 5.2464 0.0000 35273.9163 -53363.6418 309.0481 -88637.5581 -53172.4529 308.8933 -12306.5333 144.4489 455661.9036 32.7282 31.0002 SMD 3677300 -12.3315 -5.65099 -30.7806 0 0 -213.455 PRESSURE: 3677300 -12547.3 -81.4645 -240.731 -81.4645 -12593.3 293.749 -242.986 267.892 -13078.3 GPRESSURE: 3677300 302.892 68.3384 -131.374 111.986 30.208 29.4795 -107.265 -44.0864 -932.467 PRESSAVG: 3677300 527.223 77.4552 14.8003 77.4552 305.43 4.55579 5.23154 -28.8432 -794.523 GPRESSAVG: 3677300 522.058 72.9529 13.2954 80.4805 299.229 -0.989517 6.54592 -21.4491 -787.028 ENERGY: 3677300 6474.7386 12184.9381 5055.4913 247.3018 -114023.7767 1391.4425 3.1873 0.0000 35225.6292 -53441.0479 308.6251 -88666.6771 -53257.8920 308.4442 -12739.6271 -199.7891 455904.4037 12.7101 11.4194 SMD 3677400 -12.5857 -5.21577 -30.8887 0 0 -176.234 PRESSURE: 3677400 -12610.7 85.8715 -224.729 85.8715 -12759.8 347.129 -214.154 327.605 -13001.8 GPRESSURE: 3677400 -2.86933 15.9972 5.47275 37.7812 -129.264 123.799 101.062 5.47245 -1052.82 PRESSAVG: 3677400 421.457 83.7437 -12.181 83.7437 266.942 59.8204 -9.69787 34.7087 -749.545 GPRESSAVG: 3677400 420.115 86.1928 -5.12258 65.0818 272.824 66.4322 -15.1474 29.3999 -752.609 ENERGY: 3677400 6347.4596 12403.0735 5014.5077 239.6614 -113803.1085 1146.5147 3.9585 0.0000 35122.5762 -53525.3570 307.7222 -88647.9333 -53339.2858 307.6094 -12790.7947 -394.9851 456233.3579 -20.3820 -19.8898 SMD 3677500 -12.7089 -5.60188 -31.4462 0 -0 17.1024 PRESSURE: 3677500 -11917.5 376.999 66.79 376.999 -12175.4 140.212 73.2211 125.864 -12985 GPRESSURE: 3677500 546.378 150.766 151.266 200.907 417.021 70.1532 203.364 85.2474 -1092.27 PRESSAVG: 3677500 449.619 52.5862 39.9089 52.5862 379.527 54.1199 46.4831 38.1617 -931.5 GPRESSAVG: 3677500 449.946 45.7328 39.8172 55.9764 376.45 41.9521 42.9446 42.0809 -930.721 ENERGY: 3677500 6469.5596 12365.0068 5026.8206 240.7943 -114262.2533 1455.0471 4.4587 0.0000 35180.2729 -53520.2934 308.2277 -88700.5663 -53342.6841 307.9163 -12359.2916 -42.9555 454477.6212 -34.1180 -34.7750 SMD 3677600 -12.8538 -5.42844 -31.3447 0 0 -18.5039 PRESSURE: 3677600 -11631.3 54.4405 251.915 54.4405 -11845.8 361.221 257.018 333.036 -12944.1 GPRESSURE: 3677600 687.483 93.4181 156.456 149.894 419.584 14.5457 139.081 67.376 -1130.43 PRESSAVG: 3677600 560.584 69.538 32.4812 69.538 336.357 214.222 37.5397 191.191 -899.991 GPRESSAVG: 3677600 557.42 69.2062 23.979 67.0427 339.726 222.521 47.5278 186.387 -895.778 ENERGY: 3677600 6451.1293 12239.9212 5025.0885 253.2354 -113774.8090 1297.0282 4.5478 0.0000 34913.8073 -53590.0513 305.8931 -88503.8587 -53404.8144 307.9576 -12140.3893 -7.7887 455240.3728 -1.0168 0.4559 SMD 3677700 -12.7484 -5.76292 -31.0959 0 0 -105.283 PRESSURE: 3677700 -11817.1 -143.224 347.858 -143.224 -11205.5 9.26629 362.921 -25.087 -12552.6 GPRESSURE: 3677700 575.507 -153.322 201.732 71.8146 969.767 -7.49929 205.069 -174.585 -845.824 PRESSAVG: 3677700 508.511 -9.29302 -24.7174 -9.29302 403.374 53.5573 -14.5975 26.0936 -978.616 GPRESSAVG: 3677700 508.975 2.96839 -21.4596 -3.98162 393.519 49.8716 -23.6435 20.6879 -974.368 ENERGY: 3677700 6478.7104 12306.0918 5016.8310 255.0060 -114086.9993 1510.8002 5.0678 0.0000 35056.0264 -53458.4658 307.1391 -88514.4922 -53277.1165 307.9512 -11858.3781 233.1502 454167.6106 -22.2437 -23.9580 SMD 3677800 -13.0342 -5.56551 -31.059 0 0 -118.448 PRESSURE: 3677800 -12077.6 227.605 -36.2314 227.605 -12438.6 537.729 -29.4146 513.171 -12362.7 GPRESSURE: 3677800 713.148 -130.786 103.099 209.903 224.527 325.983 42.1255 429.252 -489.685 PRESSAVG: 3677800 503.41 -25.1559 112.563 -25.1559 459.539 90.1523 122.641 59.9606 -944.158 GPRESSAVG: 3677800 511.616 -33.0688 106.681 -29.6386 469.285 96.1712 126.219 63.7539 -951.143 ENERGY: 3677800 6412.4326 12294.7013 4988.6158 253.0264 -113730.6487 1339.9175 2.7840 0.0000 34999.1485 -53440.0227 306.6408 -88439.1712 -53260.0091 309.0317 -12292.9831 149.3301 454677.1508 6.2638 9.9194 SMD 3677900 -13.1103 -5.73473 -30.8626 0 0 -187.036 PRESSURE: 3677900 -12693.4 -45.2 28.8886 -45.2 -12564.8 353.022 38.5028 326.618 -13220.5 GPRESSURE: 3677900 -24.6573 19.8819 120.76 -79.8809 -356.175 172.964 94.1486 182.282 -1180.04 PRESSAVG: 3677900 534.168 -100.147 96.5112 -100.147 314.188 105.297 103.364 79.3536 -854.903 GPRESSAVG: 3677900 530.735 -96.9002 96.323 -94.5242 308.304 103.167 105.704 85.9407 -851.219 ENERGY: 3677900 6455.1940 12322.2215 5019.7796 256.6941 -113587.8188 1032.3791 3.9853 0.0000 35096.9105 -53400.6548 307.4973 -88497.5652 -53208.6613 308.2338 -12826.2462 -520.2923 454988.3450 -2.1823 -4.0602 SMD 3678000 -13.0422 -5.73986 -31.3346 0 0 -23.4001 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3678000 -11751.9 44.6149 492.26 44.6149 -11266.3 -217.946 499.676 -238.223 -12806.1 GPRESSURE: 3678000 1108.73 2.23809 331.599 24.7635 756.048 -133.116 408.512 -118.602 -596.904 PRESSAVG: 3678000 577.567 19.6775 114.842 19.6775 389.332 12.8876 124.633 -8.72442 -872.508 GPRESSAVG: 3678000 574.645 16.1141 119.161 19.0874 389.742 4.94887 126.333 -8.4909 -879.874 TIMING: 3678000 CPU: 55520.1, 0.0229564/step Wall: 55520.1, 0.0229564/step, 22.8352 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3678000 6332.8100 12365.4118 4983.8091 237.7658 -113889.1103 1379.0836 2.9106 0.0000 35128.5854 -53458.7339 307.7748 -88587.3193 -53274.1292 308.7400 -11941.4252 422.6242 453957.8980 31.4635 28.1710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3678000 WRITING COORDINATES TO DCD FILE AT STEP 3678000 WRITING COORDINATES TO RESTART FILE AT STEP 3678000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3678000 FINISHED WRITING RESTART VELOCITIES SMD 3678100 -12.9116 -5.75265 -30.9038 0 0 -173.406 PRESSURE: 3678100 -11999.4 -140.328 176.473 -140.328 -12166.6 313.945 186.561 295.82 -13328.4 GPRESSURE: 3678100 604.648 -58.5137 166.586 -63.1967 105.261 75.606 184.966 220.291 -1052.57 PRESSAVG: 3678100 666.375 -94.9802 127.611 -94.9802 309 46.5906 133.046 25.5029 -1057.94 GPRESSAVG: 3678100 664.827 -94.4528 122.069 -92.8562 317.172 59.2418 123.669 21.9662 -1055.53 ENERGY: 3678100 6397.9911 12305.0939 4999.7730 230.1644 -113997.0268 1352.7319 1.3043 0.0000 35244.2366 -53465.7318 308.7881 -88709.9683 -53273.6907 308.3053 -12498.1602 -114.2191 454614.1404 -27.5219 -24.5109 SMD 3678200 -13.2695 -5.26067 -30.7487 0 0 -227.635 PRESSURE: 3678200 -11631.3 22.1679 384.11 22.1679 -11929.1 -292.755 393.358 -311.58 -13463.2 GPRESSURE: 3678200 465.311 -68.6268 320.436 -12.4105 302.687 -235.376 342.517 -100.035 -1285.88 PRESSAVG: 3678200 560.061 -32.1558 -5.98911 -32.1558 388.052 46.8918 5.92962 29.1247 -939.342 GPRESSAVG: 3678200 561.744 -35.8137 -0.965674 -33.9811 379.144 33.6443 14.8124 31.066 -933.885 ENERGY: 3678200 6438.5645 12422.9199 5006.8719 252.3640 -113722.4115 1071.8694 2.0248 0.0000 35099.8657 -53427.9312 307.5232 -88527.7969 -53240.2646 307.9326 -12341.2307 -172.6257 454580.5638 2.9238 2.3342 SMD 3678300 -13.1785 -5.21974 -30.6386 0 0 -266.253 PRESSURE: 3678300 -11786.9 -54.8664 215.453 -54.8664 -12265.7 290.123 228.169 265.098 -13324.9 GPRESSURE: 3678300 789.284 -136.887 239.24 -41.1615 176.683 184.991 212.976 -5.90217 -942.048 PRESSAVG: 3678300 723.001 6.99894 82.5642 6.99894 324.123 69.4467 94.2285 48.1159 -1023.53 GPRESSAVG: 3678300 728.196 11.3853 88.3793 11.5269 337.291 67.8573 87.0277 42.033 -1027.02 ENERGY: 3678300 6403.5763 12344.4853 5005.1144 248.2492 -113884.7152 1348.9507 1.9653 0.0000 35048.8386 -53483.5354 307.0761 -88532.3739 -53301.6462 308.3040 -12459.1547 7.9731 454590.4549 7.8657 12.8223 SMD 3678400 -13.0972 -5.18387 -30.8583 0 0 -190.278 PRESSURE: 3678400 -11817 53.4422 36.6908 53.4422 -11949.1 43.7059 44.5758 7.8007 -13172.9 GPRESSURE: 3678400 789.139 53.1409 141.666 -4.83754 385.05 -142.051 32.1821 34.573 -940.519 PRESSAVG: 3678400 637.557 -2.44441 142.281 -2.44441 401.346 -1.57764 152.989 -35.3186 -1061.59 GPRESSAVG: 3678400 637.96 -1.99792 140.726 -11.4514 392.337 4.57082 156.336 -34.2764 -1061.31 ENERGY: 3678400 6430.4149 12291.2648 5033.2059 253.4933 -113965.7830 1383.7257 3.3083 0.0000 35104.0336 -53466.3364 307.5597 -88570.3700 -53283.3178 307.9628 -12312.9949 77.8900 454881.6013 -7.5628 -10.3391 SMD 3678500 -12.9715 -5.36593 -30.5498 0 0 -297.772 PRESSURE: 3678500 -12151.8 19.3494 168.474 19.3494 -12646.1 30.1918 178.51 -5.50442 -12613.6 GPRESSURE: 3678500 388.544 43.0917 88.449 91.2042 3.3015 -115.373 130.538 -22.0101 -643.237 PRESSAVG: 3678500 617.193 1.07217 128.747 1.07217 353.423 5.30185 138.551 -27.1269 -908.097 GPRESSAVG: 3678500 614.307 -5.98066 130.135 11.2203 344.372 7.25244 135.839 -20.5966 -903.482 ENERGY: 3678500 6363.0089 12322.2379 4990.3054 242.7972 -113834.7617 1227.0832 4.1356 0.0000 35085.5365 -53599.6571 307.3976 -88685.1935 -53415.3591 307.5934 -12470.5211 -83.7971 455131.9421 20.8396 18.3992 SMD 3678600 -12.9263 -5.31004 -30.7601 0 0 -225.092 PRESSURE: 3678600 -12257.6 -42.5454 137.898 -42.5454 -12434.7 301.4 143.393 270.744 -13243.8 GPRESSURE: 3678600 342.94 -78.834 62.6976 -129.414 104.083 136.476 -14.9481 -9.18696 -990.796 PRESSAVG: 3678600 609.657 24.4953 85.1551 24.4953 406.451 68.7009 93.254 33.9534 -944.898 GPRESSAVG: 3678600 610.432 29.0988 82.2951 18.6806 411.826 66.8994 90.3499 26.7647 -954.642 ENERGY: 3678600 6362.2686 12255.6400 4946.5571 244.0374 -113792.2410 1344.5390 3.3683 0.0000 35018.1605 -53617.6699 306.8073 -88635.8305 -53428.8484 307.9693 -12645.3816 -181.2576 455507.2543 23.7365 22.5387 SMD 3678700 -12.5702 -5.11276 -31.0698 0 0 -117.838 PRESSURE: 3678700 -11449.1 -291.834 511.054 -291.834 -11948.7 -68.1033 510.865 -97.4213 -13215.8 GPRESSURE: 3678700 999.729 -315.201 287.995 -139.409 300.668 -148.26 384.709 -120.424 -1014.24 PRESSAVG: 3678700 554.903 6.47617 172.851 6.47617 390.71 94.2109 173.977 65.1812 -887.624 GPRESSAVG: 3678700 548.059 7.41625 169.356 8.03646 394.12 93.6855 178.237 66.995 -891.646 ENERGY: 3678700 6320.6978 12284.5660 4931.0766 233.3812 -113686.0837 1289.4213 2.3297 0.0000 34983.9518 -53640.6592 306.5076 -88624.6110 -53461.3545 307.2153 -12204.5238 95.3858 454035.8421 19.3297 16.8441 SMD 3678800 -12.7939 -5.12696 -30.7375 0 0 -233.617 PRESSURE: 3678800 -11643.7 20.1714 375.58 20.1714 -11599.2 -220.718 383.441 -244.558 -13490.3 GPRESSURE: 3678800 718.33 90.2365 141.159 290.853 412.393 5.07759 138.732 219.373 -1077.61 PRESSAVG: 3678800 609.214 -30.347 155.056 -30.347 361.451 104.545 158.29 77.6694 -1010.64 GPRESSAVG: 3678800 615.803 -32.5037 149.494 -26.4314 361.095 102.778 169.16 88.1439 -1007.99 ENERGY: 3678800 6339.4395 12259.7505 5035.8554 257.4505 -113904.5103 1359.7070 1.3453 0.0000 35088.2845 -53562.6775 307.4217 -88650.9620 -53376.3801 307.4462 -12244.4006 17.7059 454310.7764 -13.3237 -10.3643 SMD 3678900 -13.0712 -4.95118 -30.4824 0 0 -322.592 PRESSURE: 3678900 -11447.6 36.2756 239.672 36.2756 -11393.5 4.95828 256.33 -23.7863 -13346.7 GPRESSURE: 3678900 1150.56 -110.928 172.311 -73.2188 857.59 333.76 192.853 79.9678 -802.174 PRESSAVG: 3678900 647.809 -94.0253 182.783 -94.0253 355.923 -9.37249 195.64 -36.9872 -1042.4 GPRESSAVG: 3678900 654.694 -94.1124 190.115 -93.717 354.085 -6.64312 191.411 -31.6781 -1038.38 ENERGY: 3678900 6322.5756 12307.6402 4970.6274 234.8659 -114105.3171 1755.7555 2.4575 0.0000 35047.3807 -53464.0142 307.0634 -88511.3950 -53280.2783 307.8119 -12062.6324 401.9909 454928.9394 -12.8898 -9.8655 SMD 3679000 -12.8375 -5.18175 -30.733 0 0 -235.881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3679000 -11823 293.107 76.1608 293.107 -12004.9 -159.148 88.3149 -182.884 -13295.1 GPRESSURE: 3679000 578.881 177.904 99.6993 31.8559 337.027 50.712 -17.3778 -76.4585 -921.145 PRESSAVG: 3679000 593.821 61.895 48.5471 61.895 361.325 124.142 63.0807 96.6938 -995.824 GPRESSAVG: 3679000 588.513 60.5745 54.7489 49.9361 362.74 121.858 48.9353 86.0424 -990.897 TIMING: 3679000 CPU: 55543, 0.0229183/step Wall: 55543, 0.0229183/step, 22.791 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3679000 6356.7856 12268.2605 5032.5511 244.9716 -113725.2697 1176.7261 2.5126 0.0000 35145.9633 -53497.4989 307.9271 -88643.4622 -53310.1317 307.8486 -12374.3154 -1.7459 455750.9874 -13.5594 -13.2144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3679000 WRITING COORDINATES TO DCD FILE AT STEP 3679000 WRITING COORDINATES TO RESTART FILE AT STEP 3679000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3679000 FINISHED WRITING RESTART VELOCITIES SMD 3679100 -12.5662 -5.3858 -30.9558 0 0 -158.815 PRESSURE: 3679100 -12049.5 97.6864 -115.49 97.6864 -12644.9 -197.796 -107.686 -225.118 -13332.2 GPRESSURE: 3679100 466.571 44.0771 -85.0156 66.1676 122.122 -130.766 -66.0382 -240.845 -1282.51 PRESSAVG: 3679100 710.174 11.6958 101.688 11.6958 324.424 64.1353 110.049 38.1714 -926.914 GPRESSAVG: 3679100 708.987 19.426 93.39 17.8868 326.124 58.6326 128.022 35.8318 -936.212 ENERGY: 3679100 6431.6538 12145.3359 4938.2715 248.8486 -113811.2908 1285.2670 2.4929 0.0000 35303.9654 -53455.4556 309.3114 -88759.4210 -53266.8795 307.8748 -12675.5311 -231.2731 455299.0967 35.8946 32.9666 SMD 3679200 -12.6462 -5.75652 -31.0685 0 0 -120.025 PRESSURE: 3679200 -11234.9 -118.762 7.41499 -118.762 -11881.7 110.676 15.7063 73.3628 -12918.5 GPRESSURE: 3679200 1294.95 -13.7106 119.73 -104.37 452.487 66.599 -47.7109 -28.4639 -1034.97 PRESSAVG: 3679200 780.95 -101.729 129.548 -101.729 214.968 90.8243 137.234 55.0203 -1052.46 GPRESSAVG: 3679200 777.993 -108.963 131.074 -92.0918 214.192 87.0719 127.566 48.769 -1049.91 ENERGY: 3679200 6347.9346 12299.0375 5041.7906 240.8817 -113875.3025 1438.8210 3.9287 0.0000 35048.8845 -53454.0240 307.0765 -88502.9085 -53268.9560 308.4274 -12011.6784 237.4916 454755.0086 -18.8461 -19.2422 LDB: ============= START OF LOAD BALANCING ============== 55555.2 LDB: ============== END OF LOAD BALANCING =============== 55555.2 SMD 3679300 -12.5244 -5.46951 -30.7625 0 0 -226.67 PRESSURE: 3679300 -11280.7 -476.841 -62.6052 -476.841 -12276.4 209.458 -50.3413 174.342 -12648.9 GPRESSURE: 3679300 1009.15 -400.417 -14.6777 -116.185 264.426 305.096 -55.7038 105.588 -793.177 PRESSAVG: 3679300 664.765 -64.0681 -26.2813 -64.0681 296.344 102.734 -14.2918 65.0439 -973.433 GPRESSAVG: 3679300 662.699 -56.9214 -21.5418 -71.7441 286.177 110.057 -17.5472 69.426 -978.22 ENERGY: 3679300 6290.2163 12265.6262 5011.3611 243.8494 -113601.3303 1204.0659 4.3565 0.0000 35120.9984 -53460.8564 307.7083 -88581.8548 -53272.6353 308.5189 -12068.6586 160.1335 454925.9367 -4.1077 -9.7814 LDB: ============= START OF LOAD BALANCING ============== 55557.6 LDB: TIME 55557.6 LOAD: AVG 1.51474 MAX 1.53493 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2323 LDB: TIME 55557.6 LOAD: AVG 1.51474 MAX 1.53493 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2323 LDB: ============== END OF LOAD BALANCING =============== 55557.6 SMD 3679400 -12.6215 -5.1176 -30.7384 0 0 -235.392 PRESSURE: 3679400 -11370.1 -81.552 151.441 -81.552 -11963.9 -27.5383 171.121 -54.2709 -13882.4 GPRESSURE: 3679400 676.375 171.416 222.522 -8.21575 508.92 -5.56157 102.42 -38.4583 -1601.44 PRESSAVG: 3679400 693.447 -122.596 22.6081 -122.596 394.982 29.4602 39.287 1.03893 -1114.28 GPRESSAVG: 3679400 686.481 -129.288 14.8911 -114.629 401.703 39.9507 54.3274 -4.20739 -1111.07 ENERGY: 3679400 6354.5485 12196.3589 5054.1013 237.0252 -113648.5921 1219.4864 4.5082 0.0000 35104.8716 -53477.6919 307.5671 -88582.5635 -53290.2988 308.6188 -12405.4626 -138.7146 454835.6607 -8.6180 -7.6294 SMD 3679500 -12.7121 -4.94882 -30.9866 0 0 -149.523 PRESSURE: 3679500 -11369.1 -630.326 -101.322 -630.326 -12126.6 -325.806 -90.0127 -359.862 -13556.7 GPRESSURE: 3679500 824.517 -94.8093 30.556 -398.49 154.354 7.49476 -77.9396 -328.193 -1315.19 PRESSAVG: 3679500 748.179 -202.007 -70.5 -202.007 294.816 -13.2498 -52.9126 -45.8239 -1070.2 GPRESSAVG: 3679500 754.664 -204.632 -61.1682 -205.217 297.98 -19.479 -58.6875 -36.4001 -1064.02 ENERGY: 3679500 6467.0046 12283.1177 5013.1092 224.6368 -113917.4855 1146.0521 5.5993 0.0000 35226.9445 -53551.0214 308.6366 -88777.9659 -53365.1844 308.4892 -12350.8101 -112.1061 454436.6147 -9.0686 -3.7929 SMD 3679600 -12.5785 -5.42449 -30.6702 0 0 -259.799 PRESSURE: 3679600 -10818.7 -596.607 50.7772 -596.607 -11357.8 -139.051 61.4339 -176.304 -12983.6 GPRESSURE: 3679600 1291.91 -233.906 78.803 -147.77 981.62 47.3402 33.4619 -0.0663112 -952.595 PRESSAVG: 3679600 853.466 -224.918 24.1352 -224.918 266.913 -38.2578 32.2114 -74.1415 -1108.96 GPRESSAVG: 3679600 845.413 -214.058 21.2528 -223.937 273.23 -35.3011 32.0921 -86.3745 -1105.29 ENERGY: 3679600 6326.9755 12262.9756 5028.7986 232.5723 -113984.2727 1325.9858 4.1511 0.0000 35227.6277 -53575.1861 308.6426 -88802.8138 -53389.4195 308.5410 -11720.0489 440.3128 454593.2370 3.8047 4.4511 SMD 3679700 -12.4197 -5.36256 -30.481 0 0 -325.867 PRESSURE: 3679700 -11860.1 -157.184 -321.037 -157.184 -12008.2 -182.707 -307.29 -223.139 -13403.1 GPRESSURE: 3679700 566.726 -109.701 -5.66844 -124.275 440.554 -35.1774 5.28718 -170.411 -1240.08 PRESSAVG: 3679700 780.85 -123.42 -72.9337 -123.42 294.003 -17.2606 -57.1806 -54.8051 -1110.97 GPRESSAVG: 3679700 795.118 -133.336 -70.7494 -131.917 294.44 -22.32 -54.1255 -38.7944 -1118.42 ENERGY: 3679700 6340.3294 12290.6064 5015.6286 256.7005 -113866.0155 1249.3837 3.7681 0.0000 35150.1613 -53559.4373 307.9639 -88709.5986 -53366.7969 308.2484 -12423.7736 -77.5997 453908.4858 -12.0374 -9.6207 SMD 3679800 -12.9193 -5.25748 -30.9343 0 0 -168.732 PRESSURE: 3679800 -11894.1 -764.844 -419.944 -764.844 -12149.4 453.419 -409.187 410.627 -12853.5 GPRESSURE: 3679800 609.16 -455.753 -230.146 -423.292 159.612 188.81 -262.522 180.797 -746.453 PRESSAVG: 3679800 854.511 -144.096 -89.881 -144.096 296.206 26.066 -79.3434 -14.1924 -1140.33 GPRESSAVG: 3679800 847.136 -145.247 -93.1043 -142.723 297.576 26.8855 -82.2259 -20.5881 -1134.67 ENERGY: 3679800 6305.5289 12305.5794 4979.2524 253.0203 -113420.5159 923.7863 4.1947 0.0000 35072.2535 -53576.9005 307.2813 -88649.1540 -53395.0354 307.7837 -12298.9949 7.4396 454958.2522 3.4629 3.3467 SMD 3679900 -12.1564 -5.46283 -30.0039 0 0 -492.292 PRESSURE: 3679900 -11641.1 -89.8023 -337.091 -89.8023 -12148.3 120.817 -329.526 85.5659 -13312.1 GPRESSURE: 3679900 976.528 -104.391 -302.957 -79.6194 393.707 191.055 -151.895 53.6326 -1076.53 PRESSAVG: 3679900 763.952 -124.823 26.3845 -124.823 210.513 48.0968 34.6627 8.57763 -1021.24 GPRESSAVG: 3679900 760.776 -121.433 22.2014 -122.338 200.441 44.5758 24.4912 3.65699 -1025.11 ENERGY: 3679900 6424.6197 12198.0852 4989.7779 249.0645 -113835.7496 1227.4024 2.3953 0.0000 35205.8417 -53538.5629 308.4517 -88744.4046 -53358.0754 307.8833 -12367.1830 97.9007 453736.8190 -15.5933 -21.2990 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3680000 -12.6867 -5.36737 -30.9434 0 0 -166.264 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3680000 -11868.9 -61.8336 316.13 -61.8336 -11859.6 -553.832 322.279 -581.93 -12908.1 GPRESSURE: 3680000 587.417 -17.8366 273.552 -66.6745 596.334 -395.928 235.7 -383.495 -858.667 PRESSAVG: 3680000 764.749 -33.4136 34.9871 -33.4136 336.162 -53.2904 41.7715 -88.1217 -1132.71 GPRESSAVG: 3680000 765.314 -32.2423 40.8299 -31.491 338.203 -43.2896 41.4472 -85.4527 -1137.59 TIMING: 3680000 CPU: 55566, 0.0230023/step Wall: 55566, 0.0230023/step, 22.8681 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680000 6332.8982 12412.0751 5015.7186 251.0753 -113740.8101 1211.1457 2.5861 0.0000 35016.4781 -53498.8329 306.7926 -88515.3110 -53308.4120 308.7593 -12212.2169 108.3617 455005.8718 -10.5983 -11.3585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3680000 WRITING COORDINATES TO DCD FILE AT STEP 3680000 WRITING COORDINATES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART VELOCITIES SMD 3680100 -12.6289 -4.81093 -31.2644 0 0 -55.1097 PRESSURE: 3680100 -11494.4 45.2923 158.341 45.2923 -11956.9 -250.706 152.628 -280.241 -13175.6 GPRESSURE: 3680100 720.849 21.2314 136.02 25.9857 314.584 -165.413 65.5866 -3.71517 -1032.09 PRESSAVG: 3680100 717.742 -39.7077 -38.2886 -39.7077 282.692 -82.2394 -37.7068 -109.319 -922.822 GPRESSAVG: 3680100 721.233 -39.263 -41.2808 -36.7412 280.153 -88.8986 -29.6151 -108.148 -922.872 ENERGY: 3680100 6423.8279 12312.8040 4999.4652 245.8480 -114110.5708 1527.6918 2.8715 0.0000 35185.3877 -53412.6745 308.2725 -88598.0623 -53232.2932 308.5124 -12208.9859 1.1143 454085.6269 25.8707 26.1714 SMD 3680200 -12.8918 -5.75533 -30.5416 0 0 -306.526 PRESSURE: 3680200 -11460.1 15.0002 84.4309 15.0002 -12165.2 -88.601 79.7336 -121.034 -13275.1 GPRESSURE: 3680200 820.544 -49.8649 39.9187 22.6828 182.358 56.9223 -4.12906 -42.6362 -1057.94 PRESSAVG: 3680200 819.329 -8.96254 7.05821 -8.96254 292.221 64.9064 2.87105 31.7139 -1178.7 GPRESSAVG: 3680200 813.175 -1.29875 14.6924 -27.1538 297.035 58.214 2.13565 30.0797 -1175.06 ENERGY: 3680200 6432.9503 12053.8830 5004.1520 239.8315 -113600.4402 1245.5952 2.8456 0.0000 35171.5477 -53449.6351 308.1512 -88621.1828 -53264.9882 307.8224 -12300.1098 -18.3450 455404.5923 -22.3851 -21.6163 SMD 3680300 -12.7558 -5.92842 -30.5541 0 0 -302.542 PRESSURE: 3680300 -11091.3 217.438 339.812 217.438 -11752.1 86.3095 341.286 59.8669 -13519 GPRESSURE: 3680300 1240.52 244.563 335.533 86.8732 327.872 -10.2772 125.866 -0.275193 -1214.08 PRESSAVG: 3680300 730.445 -20.5991 108.518 -20.5991 314.421 -5.14025 105.956 -30.918 -961.738 GPRESSAVG: 3680300 733.811 -42.5261 105.47 -16.633 311.761 1.17949 101.041 -25.0532 -961.219 ENERGY: 3680300 6471.7391 12268.2671 4974.1392 246.3903 -113725.6635 1227.0800 1.9061 0.0000 35012.8348 -53523.3069 306.7607 -88536.1417 -53340.0027 307.5416 -12120.7924 118.1044 456092.0312 27.7093 28.1177 SMD 3680400 -12.6062 -5.73311 -30.9953 0 0 -149.621 PRESSURE: 3680400 -11459.7 43.3619 33.4363 43.3619 -12463.5 -27.2718 43.5274 -47.5889 -13823.5 GPRESSURE: 3680400 470.021 23.6079 23.6985 33.3423 -191.154 137.119 -48.9324 31.7315 -1430.62 PRESSAVG: 3680400 936.562 -5.98144 77.0793 -5.98144 216.535 -28.1232 84.3962 -52.6834 -1114.16 GPRESSAVG: 3680400 928.382 7.82548 77.9761 7.76755 222.868 -30.6817 82.6326 -56.0641 -1108.48 ENERGY: 3680400 6427.6997 12226.0833 5004.8802 260.9232 -113615.3935 1155.1077 2.7439 0.0000 35085.7265 -53452.2290 307.3993 -88537.9555 -53269.4185 308.2970 -12582.2176 -383.9186 455516.6578 12.9795 14.2582 SMD 3680500 -12.5756 -5.74477 -30.7525 0 0 -234.304 PRESSURE: 3680500 -11166.2 437.902 -298.494 437.902 -11744 43.7451 -287.043 26.2538 -12834.3 GPRESSURE: 3680500 939.839 202.246 -172.117 273.793 347.82 100.124 -77.2427 71.0296 -795.248 PRESSAVG: 3680500 820.13 49.1786 92.0394 49.1786 267.133 39.7215 104.064 24.4369 -1094.9 GPRESSAVG: 3680500 821.634 42.3595 87.7637 38.015 266.465 47.4433 105.827 16.9728 -1099.84 ENERGY: 3680500 6313.6695 12139.8566 5045.3915 241.2026 -113697.8658 1278.0940 3.3676 0.0000 35197.7572 -53478.5267 308.3809 -88676.2840 -53290.9300 308.0761 -11914.8184 164.1370 455409.1695 -2.5442 -3.9126 SMD 3680600 -12.548 -5.43284 -31.0589 0 0 -128.213 PRESSURE: 3680600 -11386.8 26.3416 98.1845 26.3416 -12113.2 345.447 109.163 326.106 -12964 GPRESSURE: 3680600 780.085 -79.6046 -75.4248 87.7299 119.346 152.785 36.485 279.657 -1138.71 PRESSAVG: 3680600 859.191 77.9791 23.3752 77.9791 272.661 -5.7894 34.791 -22.9898 -1062.63 GPRESSAVG: 3680600 868.584 87.832 12.033 83.419 273.382 -15.4762 43.8136 -16.3519 -1067.82 ENERGY: 3680600 6323.5304 12214.0751 5029.4994 241.0198 -113618.3314 1104.7601 2.6337 0.0000 35144.8454 -53557.9674 307.9173 -88702.8129 -53372.5531 307.5277 -12154.6721 -79.7595 454850.8360 23.0741 24.7144 SMD 3680700 -12.5364 -5.02893 -30.8779 0 0 -191.433 PRESSURE: 3680700 -11068.3 -72.8565 118.983 -72.8565 -11737.6 322.484 124.735 289.029 -12812.1 GPRESSURE: 3680700 1261.37 -25.1469 29.4301 -203.393 676.918 105.31 58.7739 7.84111 -792.82 PRESSAVG: 3680700 832.058 28.1129 95.2282 28.1129 188.629 152.263 102.214 121.739 -1082.42 GPRESSAVG: 3680700 825.109 21.7523 105.189 25.83 191.291 155.528 97.0204 113.794 -1077.34 ENERGY: 3680700 6346.6794 12056.2635 5010.9387 244.5847 -113843.7504 1381.9388 3.6583 0.0000 35208.5814 -53591.1055 308.4757 -88799.6869 -53404.6425 307.7535 -11872.6836 381.8226 454003.7993 -20.5781 -20.3142 SMD 3680800 -12.796 -5.42862 -30.4469 0 0 -341.52 PRESSURE: 3680800 -11842.8 -143.876 -56.0995 -143.876 -12087.6 -108.669 -47.5756 -141.411 -13227.5 GPRESSURE: 3680800 573.044 -114.483 -67.3324 -9.06829 370.575 -106.724 -80.2182 -258.687 -1116.15 PRESSAVG: 3680800 805.726 -15.701 -9.60098 -15.701 270.555 27.6414 -3.46683 -3.87235 -1097.15 GPRESSAVG: 3680800 816.848 -5.34976 -11.402 -15.0252 257.877 27.8377 -6.13411 -1.5655 -1096.08 ENERGY: 3680800 6389.8413 12203.6034 5006.8835 222.4225 -113755.8030 1358.5106 2.5753 0.0000 35153.2008 -53418.7656 307.9905 -88571.9665 -53234.9392 308.3166 -12385.9611 -57.5099 455049.0079 -6.9556 -7.1197 SMD 3680900 -12.5716 -5.44484 -30.5616 0 0 -302.021 PRESSURE: 3680900 -11784.4 168.753 504.695 168.753 -12332 -51.3908 516.921 -84.8651 -13027.3 GPRESSURE: 3680900 481.583 89.2389 339.015 114.301 287.931 -86.4523 367.122 -160.814 -919.68 PRESSAVG: 3680900 735.824 40.8711 176.386 40.8711 294.197 -19.8184 187.262 -50.4381 -1092.83 GPRESSAVG: 3680900 731.817 35.2406 170.41 42.8608 302.854 -11.9721 191.011 -44.0508 -1098.67 ENERGY: 3680900 6437.7497 12262.7463 5022.7275 255.2788 -113467.0824 1072.6311 3.1259 0.0000 35035.9925 -53376.8307 306.9636 -88412.8232 -53194.6363 308.1675 -12381.2233 -50.0552 454862.3114 -20.9370 -21.3317 SMD 3681000 -12.755 -5.47732 -30.962 0 0 -163.284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3681000 -11304.2 128.281 43.6862 128.281 -12193.9 316.234 48.3199 275.287 -13225.9 GPRESSURE: 3681000 1180.92 -55.9456 79.5229 -90.8434 589.1 310.66 42.4959 105.46 -917.015 PRESSAVG: 3681000 707.693 76.5246 166.615 76.5246 263.753 -55.4813 174.052 -95.1137 -1031.07 GPRESSAVG: 3681000 703.41 75.044 172.683 70.9347 258.61 -62.8154 177.483 -94.4692 -1026.98 TIMING: 3681000 CPU: 55588.9, 0.0229147/step Wall: 55588.9, 0.0229147/step, 22.7747 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3681000 6380.2728 12175.1085 4955.2994 238.4922 -113456.5210 1060.8940 3.3666 0.0000 35286.9552 -53356.1324 309.1624 -88643.0876 -53170.8422 308.6064 -12241.3351 284.3336 453547.3971 -19.8762 -21.6522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3681000 WRITING COORDINATES TO DCD FILE AT STEP 3681000 WRITING COORDINATES TO RESTART FILE AT STEP 3681000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3681000 FINISHED WRITING RESTART VELOCITIES SMD 3681100 -12.7208 -5.5638 -30.8768 0 0 -193.216 PRESSURE: 3681100 -11528.1 366.83 42.8148 366.83 -12726.2 -113.929 51.0785 -146.863 -13351 GPRESSURE: 3681100 542.912 202.177 12.7619 376.981 -42.5776 35.6341 59.1503 -98.0478 -1345.88 PRESSAVG: 3681100 644.442 117.252 148.657 117.252 306.508 150.253 153.013 113.428 -998.65 GPRESSAVG: 3681100 643.427 110.256 151.612 109.363 304.97 149.519 152.514 102.64 -1002.45 ENERGY: 3681100 6329.8774 12184.0591 5066.4488 256.7682 -113353.5067 811.4335 2.5164 0.0000 35309.4635 -53392.9398 309.3596 -88702.4033 -53197.4016 309.1406 -12535.0928 -281.8471 454129.9608 -15.8998 -18.0171 SMD 3681200 -12.6392 -5.63039 -31.0506 0 0 -133.206 PRESSURE: 3681200 -11125.7 -36.7456 56.8963 -36.7456 -12064.9 50.3671 67.3121 21.9024 -13176.5 GPRESSURE: 3681200 795.698 89.5441 197.133 167.697 335.029 19.7838 -10.745 -52.054 -1089.55 PRESSAVG: 3681200 775.147 75.524 192.82 75.524 284.369 33.757 200.078 4.46219 -1033.51 GPRESSAVG: 3681200 781.7 78.0513 187.147 87.6274 285.494 31.7013 201.643 8.77796 -1035.31 ENERGY: 3681200 6348.8158 12190.6874 4993.8712 238.3294 -113469.3628 1060.7424 2.2480 0.0000 35256.4859 -53378.1826 308.8954 -88634.6686 -53187.6972 308.4373 -12122.3888 13.7245 453098.1332 8.6701 10.6269 SMD 3681300 -12.8422 -5.63167 -30.7401 0 0 -241.414 PRESSURE: 3681300 -11217.1 292.355 177.285 292.355 -11583.9 650.994 188.92 619.168 -13207.2 GPRESSURE: 3681300 489.587 90.4087 56.5162 205.198 427.053 393.696 50.4036 429.892 -1189.3 PRESSAVG: 3681300 796.516 125.735 212.55 125.735 399.188 120.139 222.26 91.1051 -1140.93 GPRESSAVG: 3681300 798.586 123.151 201.403 127.982 397.37 114.625 219.437 105.752 -1136.1 ENERGY: 3681300 6359.8239 12212.3448 5011.7453 243.2904 -113630.7953 1151.2892 2.8888 0.0000 35250.0755 -53399.3375 308.8392 -88649.4130 -53206.1839 308.2164 -12002.7471 -90.8886 453380.1324 18.2584 19.9514 SMD 3681400 -12.99 -5.71481 -30.8792 0 0 -193.439 PRESSURE: 3681400 -11496.1 240.288 148.482 240.288 -11901.7 199.563 161.325 177.873 -13283.8 GPRESSURE: 3681400 591.736 202.024 14.0501 133.29 332.945 114.159 66.8449 -16.7335 -1232.96 PRESSAVG: 3681400 745.016 58.775 212.215 58.775 375.414 129.698 226.541 104.593 -1256.8 GPRESSAVG: 3681400 739.12 56.1867 226.765 64.4455 376.521 143.717 230.899 85.9866 -1251.14 ENERGY: 3681400 6344.9779 12085.5870 5064.9836 241.9826 -113544.9481 1252.7779 2.5298 0.0000 35145.0909 -53407.0184 307.9194 -88552.1093 -53215.6356 308.0700 -12227.2230 -102.7589 453621.2616 -45.4571 -45.1649 SMD 3681500 -12.6284 -5.59878 -30.7469 0 0 -239.753 PRESSURE: 3681500 -11553.8 288.727 363.238 288.727 -11571.1 231.739 375.266 209.291 -13428.7 GPRESSURE: 3681500 799.315 270.252 234.333 234.248 395.059 -5.72118 254.413 73.6728 -968.286 PRESSAVG: 3681500 681.229 112.522 215.313 112.522 395.828 103.919 226.614 79.3783 -1129.07 GPRESSAVG: 3681500 692.789 125.226 210.05 97.3303 390.912 95.8818 216.122 83.4719 -1131.49 ENERGY: 3681500 6366.3007 12128.6815 5012.5207 244.5820 -113642.0613 1156.4506 2.7657 0.0000 35306.8049 -53423.9550 309.3363 -88730.7600 -53236.1327 309.1581 -12184.5437 75.3628 452424.9126 -17.3365 -15.9301 SMD 3681600 -12.4442 -5.79293 -31.0505 0 0 -134.613 PRESSURE: 3681600 -11750.8 153.119 310.03 153.119 -12041 -41.345 326.076 -54.5013 -14464.3 GPRESSURE: 3681600 898.908 157.243 62.6858 5.2585 228.093 -172.619 42.1563 -64.0938 -1554.6 PRESSAVG: 3681600 718.78 47.0843 101.386 47.0843 344.776 3.35975 114.906 -15.5377 -1086.32 GPRESSAVG: 3681600 706.771 41.3646 104.162 57.3913 356.369 9.81576 120.478 -13.2187 -1079.12 ENERGY: 3681600 6318.5638 12122.1323 4987.3952 247.6562 -113360.9076 940.7506 2.8682 0.0000 35361.1293 -53380.4120 309.8122 -88741.5413 -53193.5914 308.4345 -12752.0493 -142.5335 452145.6057 -7.5883 -5.3277 SMD 3681700 -12.7773 -5.75215 -30.6636 0 0 -269.371 PRESSURE: 3681700 -11541.2 27.4341 318.547 27.4341 -11604.1 -110.668 331.77 -124.349 -13294.7 GPRESSURE: 3681700 1176.88 53.1794 144.915 164.736 641.352 58.1814 45.5213 -20.7355 -836.877 PRESSAVG: 3681700 775.27 57.8738 122.623 57.8738 329.98 44.6422 138.357 34.7003 -1057.08 GPRESSAVG: 3681700 775.618 57.0612 123.413 49.8253 325.374 38.2348 123.188 39.1347 -1059.36 ENERGY: 3681700 6255.9564 12184.2512 5010.3333 252.8227 -113527.5104 1246.1890 2.9354 0.0000 35180.3012 -53394.7212 308.2279 -88575.0224 -53207.9696 308.4198 -12146.6731 327.1176 453423.9555 16.0567 13.8765 SMD 3681800 -12.8398 -5.72779 -30.6879 0 0 -261.264 PRESSURE: 3681800 -11651.4 -225.845 -102.282 -225.845 -12216.7 80.4087 -90.0768 61.9946 -13481 GPRESSURE: 3681800 711.964 -24.3355 -44.7493 -295.846 110.51 156.476 -7.44787 175.078 -1289.14 PRESSAVG: 3681800 854.321 4.96213 32.3795 4.96213 313.747 91.0718 44.9352 73.1117 -1138.96 GPRESSAVG: 3681800 849.98 -0.464495 36.2847 9.02112 306.092 103.646 66.0088 61.6213 -1147.02 ENERGY: 3681800 6454.8027 12224.1374 5027.9150 246.0440 -113549.7639 970.1605 1.7675 0.0000 35240.5046 -53384.4322 308.7554 -88624.9368 -53198.6163 308.2627 -12449.6845 -155.5554 454017.5100 9.7023 3.0176 SMD 3681900 -12.6409 -5.59159 -31.2144 0 0 -78.7267 PRESSURE: 3681900 -10956.4 -188.358 174.629 -188.358 -12218.7 -309.96 182.755 -331.751 -13272.2 GPRESSURE: 3681900 1125.42 -144.17 85.7619 -115.763 127.222 -180.639 155.345 -213.263 -1176.3 PRESSAVG: 3681900 872.525 -110.142 120.568 -110.142 226.663 14.537 129.999 -7.163 -1030.74 GPRESSAVG: 3681900 871.261 -102.622 128.628 -108.723 233.978 0.274687 116.358 2.45755 -1035.72 ENERGY: 3681900 6421.5026 12127.9162 4977.9913 239.9657 -113621.9667 1246.0581 2.8067 0.0000 35225.5572 -53380.1689 308.6244 -88605.7261 -53196.0565 308.3689 -12149.1335 25.4466 454142.2903 22.8161 23.1730 SMD 3682000 -12.4783 -5.68932 -30.7529 0 0 -239.395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3682000 -11382.3 421.401 226.417 421.401 -11759.4 -80.4949 236.406 -112.764 -13126.8 GPRESSURE: 3682000 693.601 137.951 260.934 20.2373 189.04 -14.0227 375.001 -114.715 -1308.8 PRESSAVG: 3682000 764.866 -13.611 204.829 -13.611 223.264 18.7165 211.27 -6.93773 -1026.24 GPRESSAVG: 3682000 769.137 -19.7132 189.95 -22.3763 222.509 14.5278 210.434 -11.5219 -1024.03 TIMING: 3682000 CPU: 55611.9, 0.0229963/step Wall: 55611.9, 0.0229963/step, 22.8494 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3682000 6408.6589 12156.2061 4994.8428 250.6711 -113525.7226 1104.3104 4.7132 0.0000 35198.4854 -53407.8348 308.3872 -88606.3202 -53227.0983 308.3900 -12089.4924 -142.0522 453954.9742 -12.7024 -10.7946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3682000 WRITING COORDINATES TO DCD FILE AT STEP 3682000 WRITING COORDINATES TO RESTART FILE AT STEP 3682000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3682000 FINISHED WRITING RESTART VELOCITIES SMD 3682100 -12.8233 -5.452 -30.8063 0 0 -221.183 PRESSURE: 3682100 -11281.3 221.377 -9.82036 221.377 -12244.1 -30.1706 0.539909 -51.5211 -12942.2 GPRESSURE: 3682100 649.63 -36.3263 -67.5147 82.6155 62.2953 -40.6051 58.682 -189.431 -929.411 PRESSAVG: 3682100 796.347 -53.5569 124.485 -53.5569 189.066 21.1979 134.45 -2.98166 -958.064 GPRESSAVG: 3682100 799.947 -61.643 129.175 -51.3068 182.605 30.3844 144.484 -12.8877 -954.707 ENERGY: 3682100 6319.2736 12232.4784 5008.2971 254.6888 -113326.2069 965.9324 1.9587 0.0000 35109.5600 -53434.0179 307.6081 -88543.5779 -53244.3714 308.3687 -12155.8809 -72.4951 455143.0792 9.1164 9.2815 SMD 3682200 -12.9027 -5.62428 -30.7394 0 0 -244.758 PRESSURE: 3682200 -11849.8 257.042 469.271 257.042 -12004.1 113.738 475.985 95.746 -13061.4 GPRESSURE: 3682200 749.702 82.8421 332.801 173.613 485.459 48.9824 183.449 38.7665 -784.933 PRESSAVG: 3682200 674.735 35.8446 117.352 35.8446 270.935 0.988922 125.344 -17.9141 -1007.11 GPRESSAVG: 3682200 680.648 49.4077 116.789 45.4956 275.237 -6.95274 109.441 -3.15043 -1005.21 ENERGY: 3682200 6365.9891 12156.4314 4994.2000 257.2239 -113760.2063 1381.2805 1.5857 0.0000 35224.9996 -53378.4961 308.6195 -88603.4957 -53190.1341 308.5720 -12305.0904 150.0757 455192.2014 -20.4788 -16.4404 SMD 3682300 -12.471 -5.86486 -30.783 0 0 -229.984 PRESSURE: 3682300 -11415.3 -176.974 -5.83702 -176.974 -12122.5 364.485 4.38991 340.322 -13075.9 GPRESSURE: 3682300 912.153 -230.744 189.228 -66.0148 268.757 281.154 151.326 -121.258 -846.58 PRESSAVG: 3682300 722.319 85.1519 189.998 85.1519 221.884 24.0776 196.511 5.23735 -925.917 GPRESSAVG: 3682300 717.5 88.2705 186.347 87.2444 228.879 21.2234 215.918 1.69214 -929.259 ENERGY: 3682300 6246.2418 12280.8170 4965.6766 259.7339 -113758.7159 1312.9434 2.0197 0.0000 35254.6539 -53436.6297 308.8794 -88691.2836 -53245.6453 308.3799 -12204.5699 111.4434 456061.8513 6.0954 5.7064 SMD 3682400 -12.5463 -5.73136 -31.0481 0 0 -138.239 PRESSURE: 3682400 -11939 -85.9184 269.806 -85.9184 -12345.5 16.4616 283.321 -2.81709 -13484.3 GPRESSURE: 3682400 420.391 -195.54 58.2811 -118.233 79.5443 -226.297 211.234 -34.3897 -1399.48 PRESSAVG: 3682400 785.201 14.7294 198.16 14.7294 345.378 -70.0003 211.102 -92.5686 -1088.73 GPRESSAVG: 3682400 795.052 21.3097 201.079 7.23812 338.275 -57.5178 207.018 -99.8126 -1093.97 ENERGY: 3682400 6231.0847 12094.4804 4981.7784 247.6537 -113546.0308 1117.7279 1.9028 0.0000 35364.6562 -53506.7467 309.8431 -88871.4028 -53317.5960 308.8838 -12589.5899 -299.8467 455549.5782 13.9504 13.1183 SMD 3682500 -12.5409 -5.88286 -30.7228 0 0 -251.567 PRESSURE: 3682500 -11396.3 -82.2562 371.317 -82.2562 -11631.6 3.49932 380.563 -7.3957 -12512.2 GPRESSURE: 3682500 1038.29 22.4601 188.839 71.3279 912.924 -49.9232 117.513 -27.6559 -299.797 PRESSAVG: 3682500 824.905 -13.4065 230.656 -13.4065 186.965 -95.9557 242.5 -113.022 -1081.21 GPRESSAVG: 3682500 814.573 -26.2983 224.769 -16.9895 187.371 -107.64 230.123 -106.777 -1063.44 ENERGY: 3682500 6349.4359 12268.7688 5012.8640 239.1130 -114124.5897 1695.8738 0.6403 0.0000 35203.6566 -53354.2372 308.4325 -88557.8938 -53175.7256 308.3556 -11846.7006 550.4708 454194.9528 -23.1129 -20.4979 SMD 3682600 -12.6448 -6.06781 -30.735 0 0 -247.695 PRESSURE: 3682600 -11828.3 -134.252 11.9004 -134.252 -12332.2 -401.957 27.22 -410.38 -13415.6 GPRESSURE: 3682600 683.684 83.6096 -130.714 135.541 75.1468 -142.451 -99.4084 -413.355 -1319.1 PRESSAVG: 3682600 825.858 10.0728 143.169 10.0728 233.973 -91.5508 157.478 -101.928 -1013.52 GPRESSAVG: 3682600 821.946 7.41864 142.169 23.862 231.788 -83.1798 152.142 -101.356 -1016.55 ENERGY: 3682600 6401.2407 12260.1857 4997.3998 243.0864 -113355.4452 976.6079 1.0830 0.0000 35121.6917 -53354.1500 307.7144 -88475.8417 -53172.5095 308.7855 -12525.3543 -186.7551 456053.5560 15.4360 12.3939 SMD 3682700 -12.6546 -5.90476 -30.7643 0 0 -237.853 PRESSURE: 3682700 -11882.9 -144.671 -278.579 -144.671 -11818 -130.212 -264.358 -132.34 -13745.8 GPRESSURE: 3682700 770.108 32.7258 -450.195 -17.9192 327.844 -26.5625 -74.7702 -27.8578 -1272.53 PRESSAVG: 3682700 699.387 -0.463208 94.3929 -0.463208 313.062 -50.8161 108.604 -55.1337 -1048.01 GPRESSAVG: 3682700 697.468 4.21635 105.263 -7.50669 310.068 -48.849 121.776 -56.6251 -1049.91 ENERGY: 3682700 6447.0267 12250.8642 4979.1439 230.3601 -113755.7692 1306.8142 1.1553 0.0000 35102.7076 -53437.6972 307.5481 -88540.4048 -53253.2313 308.4426 -12482.2267 -58.1937 456239.7789 -11.8532 -14.1241 SMD 3682800 -12.8064 -5.97727 -30.7558 0 0 -241.159 PRESSURE: 3682800 -11993 -101.313 303.828 -101.313 -12329.4 -179.853 316.726 -176.764 -13099.3 GPRESSURE: 3682800 551.637 22.2194 65.6251 -108.489 -44.0258 -181.132 187.042 -62.8533 -1014.24 PRESSAVG: 3682800 814.788 -59.5344 259.652 -59.5344 190.187 39.358 274.158 39.0289 -951.479 GPRESSAVG: 3682800 816.522 -60.3187 246.652 -65.385 192.922 45.7139 281.784 36.6478 -961.129 ENERGY: 3682800 6468.7541 12270.9053 4977.6444 265.2895 -113820.4164 1346.4587 0.7656 0.0000 35058.0859 -53432.5129 307.1571 -88490.5987 -53254.4755 308.1236 -12473.8918 -168.8749 455966.3966 17.8320 16.1051 SMD 3682900 -12.9674 -5.87054 -30.8623 0 0 -204.513 PRESSURE: 3682900 -11107.9 -98.0791 67.5078 -98.0791 -11782.8 155.686 81.4842 151.383 -12931.1 GPRESSURE: 3682900 925.345 155.431 55.7218 -12.1513 338.847 96.4872 53.2086 52.2173 -767.024 PRESSAVG: 3682900 728.284 -15.3209 163.126 -15.3209 212.646 151.805 176.34 151.486 -1007.7 GPRESSAVG: 3682900 732.241 -17.6097 160.193 -13.8365 211.562 146.122 174.123 147.11 -1008.38 ENERGY: 3682900 6339.6502 12228.1220 4993.0306 244.7096 -113647.6485 1315.3307 1.5145 0.0000 35109.0806 -53416.2102 307.6039 -88525.2908 -53236.8174 308.5470 -11940.5814 165.7228 456434.7786 -22.2554 -21.5247 SMD 3683000 -12.8556 -5.84797 -30.6556 0 0 -276.65 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3683000 -11167.2 -339.202 80.3885 -339.202 -12512.2 306.006 97.281 303.128 -12984.3 GPRESSURE: 3683000 768.676 -113.871 96.542 -65.954 87.9324 100.219 -49.8725 -178.23 -899.102 PRESSAVG: 3683000 846.318 -43.0584 232.256 -43.0584 160.674 8.96024 248.124 2.53141 -982.127 GPRESSAVG: 3683000 842.809 -44.4432 236.389 -44.158 165.36 13.4385 237.002 -0.0467207 -976.017 TIMING: 3683000 CPU: 55634.9, 0.0229542/step Wall: 55634.9, 0.0229542/step, 22.8012 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3683000 6367.0089 12348.2352 4977.8060 247.3627 -113801.4087 1365.6345 1.4122 0.0000 35215.5934 -53278.3558 308.5371 -88493.9492 -53095.4303 309.0609 -12221.2533 -14.1646 456085.5136 8.2882 10.7170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3683000 WRITING COORDINATES TO DCD FILE AT STEP 3683000 WRITING COORDINATES TO RESTART FILE AT STEP 3683000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3683000 FINISHED WRITING RESTART VELOCITIES SMD 3683100 -12.4216 -6.07554 -30.8414 0 0 -212.484 PRESSURE: 3683100 -11876.4 -531.98 251.231 -531.98 -13054.6 47.1012 274.505 49.2698 -13081.6 GPRESSURE: 3683100 270.9 -139.269 279.361 -323.972 -273.534 -84.9066 394.136 -137.053 -994.882 PRESSAVG: 3683100 819.587 -89.1074 226.78 -89.1074 204.481 85.6695 245.971 84.5734 -1085.62 GPRESSAVG: 3683100 815.504 -84.2516 228.734 -84.757 207.607 67.2547 255.553 91.4297 -1080.66 ENERGY: 3683100 6439.8976 12265.2189 4930.7696 253.6983 -113699.2967 1169.2341 2.1771 0.0000 35316.1197 -53322.1814 309.4179 -88638.3011 -53137.9482 309.1849 -12670.8670 -332.5052 455863.9037 -20.5158 -19.1826 SMD 3683200 -12.3676 -5.88246 -30.9715 0 0 -167.623 PRESSURE: 3683200 -12199.9 -234.494 498.865 -234.494 -11938.5 -142.447 519.436 -149.756 -13032.8 GPRESSURE: 3683200 219.278 17.841 356.977 -83.5034 236.572 -38.2407 399.763 -199.839 -1094.61 PRESSAVG: 3683200 753.643 -51.3514 160.576 -51.3514 174.195 0.598668 186.385 -2.61062 -966.568 GPRESSAVG: 3683200 756.852 -57.9172 168.998 -40.9169 166.968 3.93913 178.577 9.61907 -965.588 ENERGY: 3683200 6376.7465 12301.1853 4947.1918 267.7093 -113278.0867 913.3830 2.2813 0.0000 35163.2769 -53306.3127 308.0788 -88469.5895 -53115.8563 308.9744 -12390.4105 -212.9210 456230.6587 -12.9100 -13.9228 LDB: ============= START OF LOAD BALANCING ============== 55647.1 LDB: ============== END OF LOAD BALANCING =============== 55647.1 SMD 3683300 -12.3103 -5.79164 -30.894 0 0 -194.899 PRESSURE: 3683300 -11501.4 156.295 359.145 156.295 -11880.6 30.7163 371.589 20.5026 -13333.4 GPRESSURE: 3683300 683.027 110.01 268.758 176.467 195.305 42.0159 383.129 -12.5745 -1172.33 PRESSAVG: 3683300 727.802 -63.2069 198.477 -63.2069 289.489 133.062 215.599 123.302 -921.131 GPRESSAVG: 3683300 726.664 -56.5982 192.282 -74.4071 287.853 139.879 222.282 100.76 -925.957 ENERGY: 3683300 6372.6919 12187.5435 4976.9138 249.4126 -113393.8813 1155.0217 1.4046 0.0000 35132.2858 -53318.6074 307.8072 -88450.8932 -53126.2929 309.3550 -12238.4493 -97.9997 456053.1070 32.0532 29.5201 LDB: ============= START OF LOAD BALANCING ============== 55649.4 LDB: TIME 55649.4 LOAD: AVG 1.50479 MAX 1.52956 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22259 LDB: TIME 55649.4 LOAD: AVG 1.50479 MAX 1.52956 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22259 LDB: ============== END OF LOAD BALANCING =============== 55649.4 SMD 3683400 -12.9939 -5.60232 -30.657 0 0 -277.583 PRESSURE: 3683400 -10844.7 -14.467 503.576 -14.467 -12209 88.9257 518.795 82.201 -13162 GPRESSURE: 3683400 1132.93 -177.388 424.541 31.5267 489.04 110.424 412.965 212.212 -640.491 PRESSAVG: 3683400 789.906 55.9712 182.394 55.9712 216.641 167.165 196.44 156.767 -1027.65 GPRESSAVG: 3683400 784.349 56.0806 183.588 49.0011 221.099 177.375 191.817 156.407 -1022.38 ENERGY: 3683400 6453.9882 12252.2249 5045.3001 258.5235 -113861.8193 1466.7995 1.8335 0.0000 35123.5745 -53259.5750 307.7309 -88383.1495 -53086.4867 308.6079 -12071.8948 327.1599 455759.4619 -7.0343 -5.6428 SMD 3683500 -12.6359 -5.82303 -30.9226 0 0 -185.645 PRESSURE: 3683500 -11180.3 -42.6511 -70.0554 -42.6511 -12819.2 -190.913 -56.3582 -200.016 -12972.3 GPRESSURE: 3683500 899.438 -182.259 13.3057 -204.2 -295.904 27.5403 -79.0777 -180.674 -625.477 PRESSAVG: 3683500 753.968 -70.656 171.027 -70.656 133.441 -50.217 185.119 -55.2136 -882.611 GPRESSAVG: 3683500 762.234 -80.8354 166.401 -62.7763 135.125 -54.2436 184.012 -55.2452 -889.574 ENERGY: 3683500 6405.4699 12219.7200 4944.3253 256.8752 -113455.7800 1236.7104 1.3553 0.0000 35129.8311 -53261.4926 307.7857 -88391.3237 -53075.3473 309.0512 -12323.9297 -7.3145 455472.7356 1.5994 2.5948 SMD 3683600 -12.5914 -5.6996 -31.2587 0 0 -69.2328 PRESSURE: 3683600 -10840.2 -34.9043 188.206 -34.9043 -12340.8 -167.008 191.186 -176.469 -13599.7 GPRESSURE: 3683600 1181.05 45.1149 187.796 -101.556 131.315 -164.371 221.794 -29.1099 -1162.07 PRESSAVG: 3683600 770.401 -44.4469 48.4052 -44.4469 207.543 -50.6347 56.0453 -57.7476 -961.251 GPRESSAVG: 3683600 774.326 -24.6637 55.3394 -51.2494 199.128 -44.2008 61.7671 -53.6949 -960.738 ENERGY: 3683600 6365.7829 12308.1123 4996.1469 276.6505 -113673.2471 1280.3535 1.1268 0.0000 35192.1905 -53252.8837 308.3321 -88445.0742 -53070.7419 308.5492 -12260.2496 50.0966 455014.8365 5.5643 4.2387 SMD 3683700 -12.7912 -5.95407 -30.6624 0 0 -276.745 PRESSURE: 3683700 -11744.1 427.106 249.17 427.106 -12867.5 -58.5057 265.113 -58.7619 -13210.8 GPRESSURE: 3683700 432.502 297.148 207.447 218.112 -314.206 -62.0496 448.673 -159.198 -1133.07 PRESSAVG: 3683700 819.116 -7.46324 178.748 -7.46324 114.198 -5.46577 188.353 -12.8113 -814.783 GPRESSAVG: 3683700 819.969 -2.11359 180.011 -4.16413 117.23 -17.7278 191.428 -21.7304 -821.335 ENERGY: 3683700 6468.8664 12250.8290 4985.9950 254.8374 -113231.3629 1036.4773 1.2956 0.0000 34939.2125 -53293.8498 306.1156 -88233.0623 -53113.2101 308.4949 -12607.4801 -338.2593 457301.8958 39.5105 38.6212 SMD 3683800 -12.8333 -5.64207 -30.6064 0 0 -296.534 PRESSURE: 3683800 -11612.3 -33.813 37.0739 -33.813 -12130.9 181.763 44.1986 177.051 -13032.2 GPRESSURE: 3683800 516.569 -25.8799 22.5334 -168.341 106.025 12.0266 117.634 98.025 -1163.94 PRESSAVG: 3683800 698.895 33.0928 212.141 33.0928 176.069 37.156 222.615 35.6887 -926.132 GPRESSAVG: 3683800 692.536 17.5792 213.691 33.0568 174.948 32.6475 218.898 51.763 -923.182 ENERGY: 3683800 6448.4506 12206.2388 4975.2045 267.9145 -113618.7650 1320.7286 1.7082 0.0000 35087.5960 -53310.9238 307.4157 -88398.5198 -53128.2425 308.4940 -12258.4455 -180.4475 456932.3444 -17.0562 -18.5657 SMD 3683900 -12.5382 -5.80504 -30.7673 0 0 -241.004 PRESSURE: 3683900 -11629.4 -319.738 206.578 -319.738 -11890 95.6126 214.511 87.1443 -12848.6 GPRESSURE: 3683900 791.322 -352.062 83.921 -193.958 192.157 -30.7833 115.352 -3.57675 -749.506 PRESSAVG: 3683900 847.182 -11.2505 87.8618 -11.2505 244.608 132.57 95.1488 127.943 -1001.84 GPRESSAVG: 3683900 856.316 -6.46062 85.705 -5.55204 250.145 139.026 96.7843 129.641 -1004.19 ENERGY: 3683900 6395.9462 12206.0323 5030.1972 254.0411 -113714.2501 1359.3101 0.8119 0.0000 35129.9539 -53337.9574 307.7868 -88467.9113 -53148.5226 308.7113 -12122.6921 77.9908 456246.6817 29.9819 34.0911 SMD 3684000 -12.3814 -5.98387 -30.8053 0 0 -228.141 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3684000 -11669.7 -395.272 447.978 -395.272 -12322.4 329.955 454.269 320.295 -13153.6 GPRESSURE: 3684000 731.669 -223.873 135.433 -222.944 -138.227 207.229 317.356 106.099 -932.985 PRESSAVG: 3684000 704.64 -54.8041 204.472 -54.8041 289.802 43.9565 212.159 33.54 -958.005 GPRESSAVG: 3684000 697.788 -42.6746 198.754 -66.2854 283.116 33.6218 209.08 27.6366 -959.654 TIMING: 3684000 CPU: 55657.9, 0.0230703/step Wall: 55657.9, 0.0230703/step, 22.9101 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3684000 6368.7306 12375.3391 5056.4096 264.8949 -113675.2029 1118.7781 0.9936 0.0000 35091.2161 -53398.8408 307.4474 -88490.0569 -53208.9211 308.7098 -12381.8802 -113.1808 456664.3035 12.1456 7.0833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3684000 WRITING COORDINATES TO DCD FILE AT STEP 3684000 WRITING COORDINATES TO RESTART FILE AT STEP 3684000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3684000 FINISHED WRITING RESTART VELOCITIES SMD 3684100 -12.7038 -5.78977 -30.5803 0 0 -306.642 PRESSURE: 3684100 -11388.3 90.0908 82.5386 90.0908 -11808.4 11.317 90.9274 -3.23406 -13134.2 GPRESSURE: 3684100 909.158 3.66207 191.222 154.88 240.851 40.326 148.784 58.8533 -899.517 PRESSAVG: 3684100 705.741 -161.9 173.005 -161.9 200.831 -32.1937 179.644 -45.2753 -949.616 GPRESSAVG: 3684100 705.93 -177.865 178.183 -141.446 198.071 -21.8791 196.843 -44.4837 -942.034 ENERGY: 3684100 6307.4612 12353.7832 5090.2076 247.8006 -113810.3070 1224.4672 1.1415 0.0000 35200.9843 -53384.4615 308.4091 -88585.4458 -53197.1028 309.2189 -12110.3149 83.4972 454796.6623 -14.3484 -12.6778 SMD 3684200 -12.9882 -6.04221 -30.9433 0 0 -180.886 PRESSURE: 3684200 -12139.6 -308.648 199.972 -308.648 -12048.6 75.2227 220.516 60.9668 -12857 GPRESSURE: 3684200 231.953 58.223 326.918 -27.5007 292.949 153.914 155.017 227.937 -895.588 PRESSAVG: 3684200 780.322 -29.8628 149.633 -29.8628 234.726 111.727 163.023 95.4503 -1021.25 GPRESSAVG: 3684200 779.496 -28.2794 156.262 -39.5762 244.109 108.313 152.133 95.3338 -1029 ENERGY: 3684200 6384.9943 12233.3666 5001.1103 260.2604 -113574.6799 1163.8063 3.5034 0.0000 35209.9309 -53317.7077 308.4875 -88527.6386 -53125.1137 308.9066 -12348.3999 -123.5618 455265.0723 -2.0668 -1.7986 SMD 3684300 -12.8367 -5.83413 -31.2103 0 0 -88.4695 PRESSURE: 3684300 -11814.3 -422.072 179.861 -422.072 -12482.8 -2.38368 201.128 -13.8995 -12620.8 GPRESSURE: 3684300 637.723 -42.1598 221.323 -259.915 22.7564 -88.8042 196.726 -166.252 -812.382 PRESSAVG: 3684300 707.71 -50.7918 121.978 -50.7918 243.141 24.6258 142.586 10.4903 -917.641 GPRESSAVG: 3684300 711.327 -50.4224 113.79 -46.3722 238.579 22.1802 139.923 12.7453 -920.598 ENERGY: 3684300 6450.3524 12291.4654 5040.8118 241.4746 -113547.4598 1046.6312 3.8247 0.0000 35089.2457 -53383.6541 307.4301 -88472.8998 -53201.9442 308.7258 -12305.9821 -50.6341 455320.1589 11.0701 9.7696 SMD 3684400 -12.6004 -5.97545 -30.8813 0 0 -203.116 PRESSURE: 3684400 -11643.3 44.1521 163.048 44.1521 -11789.5 257.923 176.575 243.007 -13480.3 GPRESSURE: 3684400 637.927 -21.8774 212.9 -59.3726 604.362 341.519 116.114 315.745 -1207.89 PRESSAVG: 3684400 818.097 -20.3484 131.721 -20.3484 297.241 84.2048 148.024 69.0795 -1056.61 GPRESSAVG: 3684400 810.943 -28.0472 132.661 -26.1206 296.867 85.3841 138.15 64.2195 -1052.22 ENERGY: 3684400 6396.5865 12200.7689 4985.7803 254.9388 -113709.4619 1324.4155 2.6164 0.0000 35134.2865 -53410.0690 307.8248 -88544.3555 -53220.0260 308.6156 -12304.3658 11.4665 455751.1122 19.5767 18.5300 SMD 3684500 -12.6657 -5.60939 -30.9025 0 0 -196.119 PRESSURE: 3684500 -11304.7 -125.086 -214.238 -125.086 -11664.4 -164.45 -198.611 -177.433 -13100.8 GPRESSURE: 3684500 1119.52 -247.824 47.7707 -128.211 619.307 -119.135 -45.5041 -110.034 -561.541 PRESSAVG: 3684500 806.148 -48.6021 8.86604 -48.6021 321.685 -3.41114 22.8283 -18.5138 -1153.63 GPRESSAVG: 3684500 807.398 -43.4201 12.1045 -49.2568 314.875 -11.8808 24.3973 -29.0242 -1143.82 ENERGY: 3684500 6366.3446 12168.9773 4950.2871 256.8139 -114085.5322 1608.1222 2.1117 0.0000 35274.2478 -53458.6277 309.0510 -88732.8755 -53271.4064 308.8718 -12023.2782 392.4298 454897.7866 -8.6001 -7.1833 SMD 3684600 -12.914 -5.86522 -30.7155 0 0 -261.411 PRESSURE: 3684600 -11637.7 -113.858 -52.503 -113.858 -11418.2 264.36 -43.9394 258.501 -12801.8 GPRESSURE: 3684600 591.317 -98.8889 21.6731 -149.955 568.184 192.854 -97.3615 270.781 -739.549 PRESSAVG: 3684600 661.84 -54.9086 84.7743 -54.9086 351.716 -4.62548 97.6478 -11.1364 -1109.62 GPRESSAVG: 3684600 667.447 -47.2473 85.3926 -60.9027 350.036 6.43515 112.582 1.13347 -1117.02 ENERGY: 3684600 6336.5362 12286.9053 5015.4104 239.5661 -113742.0124 1421.1768 0.5892 0.0000 34935.2225 -53506.6059 306.0807 -88441.8285 -53326.4835 307.9994 -11952.5420 139.9840 455916.4992 -32.0205 -33.1775 SMD 3684700 -12.5524 -6.23386 -30.4035 0 0 -370.134 PRESSURE: 3684700 -11318.2 -40.6897 247.22 -40.6897 -11223.1 132.732 249.81 130.446 -13019.9 GPRESSURE: 3684700 924.897 -75.6444 166.241 -192.862 566.284 167.083 71.893 18.481 -858.207 PRESSAVG: 3684700 696.632 -117.167 -0.444282 -117.167 376.637 43.2868 3.77482 36.572 -1030.81 GPRESSAVG: 3684700 691.935 -115.746 -3.1725 -108.57 374.869 55.6554 -5.25241 23.3545 -1025.45 ENERGY: 3684700 6303.3960 12278.6903 5031.2401 238.4683 -113910.1684 1419.1818 0.6848 0.0000 35205.3416 -53433.1656 308.4473 -88638.5072 -53248.0198 308.8406 -11853.7344 210.9913 454731.4160 14.1541 13.7846 SMD 3684800 -12.6662 -5.61959 -30.7569 0 0 -247.734 PRESSURE: 3684800 -11353.1 -40.9267 51.4616 -40.9267 -11772.6 455.041 55.1885 453.357 -13653.4 GPRESSURE: 3684800 796.012 48.2191 59.5175 86.4307 88.3289 396.526 125.808 308.093 -1340.17 PRESSAVG: 3684800 755.853 -4.9985 57.4292 -4.9985 229.136 77.5027 63.5896 78.1619 -992.873 GPRESSAVG: 3684800 757.812 -11.6774 55.0324 -4.08003 230.501 69.9663 61.0709 96.4429 -1000.92 ENERGY: 3684800 6373.9911 12183.2002 4996.5648 255.5141 -113518.8890 1245.1170 0.3875 0.0000 35076.7736 -53387.3407 307.3209 -88464.1143 -53195.4893 308.4810 -12259.6923 -151.9428 456502.1512 -2.6280 -4.2006 SMD 3684900 -12.7201 -5.91943 -30.5588 0 0 -316.882 PRESSURE: 3684900 -11419 -144.38 479.202 -144.38 -11871.1 379.253 484.672 365.279 -13073.6 GPRESSURE: 3684900 578.64 91.1933 236.369 -60.6175 241.114 260.422 333.782 46.4639 -1114.71 PRESSAVG: 3684900 740.709 44.0683 143.837 44.0683 263.087 49.1732 147.085 38.6884 -971.323 GPRESSAVG: 3684900 737.531 37.4796 134.355 37.5229 267.389 39.9047 148.955 37.1882 -964.383 ENERGY: 3684900 6310.8229 12262.0065 4998.5017 261.2925 -113397.5522 1097.2602 0.3973 0.0000 35132.7579 -53334.5133 307.8114 -88467.2711 -53141.1884 308.0843 -12121.2456 -98.3174 457298.5149 10.8244 13.5121 SMD 3685000 -12.9372 -5.62745 -30.6131 0 0 -298.369 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3685000 -11390.4 -35.7067 248.275 -35.7067 -11901.8 226.26 256.756 215.721 -12897.2 GPRESSURE: 3685000 832.845 172.79 132.212 55.2524 253.566 101.137 91.522 167.058 -638.143 PRESSAVG: 3685000 804.388 -14.4087 158.174 -14.4087 188.429 110.96 167.285 100.358 -1024.56 GPRESSAVG: 3685000 798.219 -14.6449 169.086 -7.23005 201.189 121.576 165.857 89.5413 -1021.97 TIMING: 3685000 CPU: 55681, 0.0230531/step Wall: 55681, 0.0230531/step, 22.8866 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3685000 6353.6640 12111.7104 4992.4374 263.4884 -113640.0931 1432.4793 1.1707 0.0000 35159.7787 -53325.3643 308.0481 -88485.1430 -53138.4910 307.7678 -12063.1044 149.4229 456022.4011 -10.5820 -7.5216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3685000 WRITING COORDINATES TO DCD FILE AT STEP 3685000 WRITING COORDINATES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART VELOCITIES SMD 3685100 -13.4784 -5.42799 -30.718 0 0 -262.279 PRESSURE: 3685100 -11490.7 72.9539 352.725 72.9539 -11558 -113.283 361.851 -125.019 -14106 GPRESSURE: 3685100 685.34 -53.8262 187.957 -70.5869 696.787 -129.784 179.476 -66.9245 -1527.98 PRESSAVG: 3685100 851.806 130.607 125.611 130.607 359.351 30.9683 135.49 18.8658 -1161.66 GPRESSAVG: 3685100 856.575 138.935 125.642 117.369 355.251 28.1264 140.641 30.9464 -1161 ENERGY: 3685100 6436.1246 12127.8724 5020.7286 230.6757 -113567.1835 1306.1934 0.8917 0.0000 35121.1023 -53323.5948 307.7093 -88444.6971 -53147.1253 308.2230 -12384.8918 -48.6167 455943.1891 16.4984 16.9434 SMD 3685200 -13.0393 -5.76604 -30.8799 0 0 -206.376 PRESSURE: 3685200 -10660.1 -29.5407 174.927 -29.5407 -12361.8 336.327 189.454 318.655 -13369.9 GPRESSURE: 3685200 1330.28 -130.279 221.716 -203.919 -32.4742 88.3954 214.798 -70.1786 -1152.41 PRESSAVG: 3685200 738.676 10.7174 200.995 10.7174 266.293 80.4472 212.612 67.2444 -1043.39 GPRESSAVG: 3685200 748.02 9.24906 205.347 13.6197 256.01 73.9743 212.974 67.5015 -1050.53 ENERGY: 3685200 6385.9229 12236.0113 4999.3313 228.9380 -113496.1121 1202.5201 1.6745 0.0000 35176.4181 -53265.2959 308.1939 -88441.7140 -53080.4511 308.0233 -12130.6027 48.4674 455692.7874 -12.8080 -15.4984 SMD 3685300 -12.8303 -5.63383 -31.0843 0 0 -135.744 PRESSURE: 3685300 -10581.4 -54.2926 343.524 -54.2926 -12059.6 -92.5405 353.779 -110.336 -12898.9 GPRESSURE: 3685300 1404.71 -61.0953 270.879 150.89 494.692 -79.5586 320.165 -89.8965 -883.088 PRESSAVG: 3685300 818.455 -8.37705 99.1043 -8.37705 189.53 71.6828 113.147 55.9625 -1024.57 GPRESSAVG: 3685300 816.475 -9.85317 96.7236 0.636648 197.201 74.2209 110.166 47.5137 -1035.57 ENERGY: 3685300 6384.9646 12206.1228 5041.3086 253.4996 -113521.8288 1434.2838 1.4254 0.0000 34981.6196 -53218.6043 306.4872 -88200.2239 -53032.6968 308.6455 -11846.6695 338.7728 454995.4531 -5.5297 -7.2969 SMD 3685400 -12.9753 -5.20341 -30.8195 0 0 -228.081 PRESSURE: 3685400 -11629.4 196.646 384.392 196.646 -12037.3 -115.346 390.121 -135.826 -13143.4 GPRESSURE: 3685400 573.426 357.101 232.042 455.496 360.305 -50.7115 408.149 -20.9005 -1092.22 PRESSAVG: 3685400 760.474 -1.66493 158.605 -1.66493 260.914 98.8691 166.326 77.2789 -1097.88 GPRESSAVG: 3685400 751.203 3.00069 168.637 -7.43687 261.246 94.9283 154.273 92.7779 -1083.08 ENERGY: 3685400 6408.2549 12260.0579 4985.3105 252.9081 -113780.1802 1276.5065 1.0312 0.0000 35337.0468 -53259.0645 309.6012 -88596.1112 -53072.2977 308.5262 -12270.0101 -52.8290 455003.8785 -25.4980 -23.5436 SMD 3685500 -12.6911 -5.4807 -30.5549 0 0 -320.328 PRESSURE: 3685500 -12069.5 411.509 427.357 411.509 -11959 431.336 435.718 410.859 -12706.4 GPRESSURE: 3685500 381.222 167.586 109.048 233.116 275.36 247.114 159.687 277.179 -1056.31 PRESSAVG: 3685500 659.184 78.3914 189.31 78.3914 271.595 137.259 197.599 113.892 -948.397 GPRESSAVG: 3685500 665.387 68.5258 184.345 81.9356 274.669 142.09 209.261 106.312 -956.542 ENERGY: 3685500 6411.7085 12187.5494 5059.6097 238.1027 -113748.5311 1271.8807 0.7895 0.0000 35348.5867 -53230.3038 309.7023 -88578.8905 -53045.0661 308.8952 -12244.9722 -133.2435 454387.0715 -5.8723 -5.4952 SMD 3685600 -12.9759 -5.41994 -30.6641 0 0 -282.748 PRESSURE: 3685600 -11596.8 -22.0529 526.601 -22.0529 -11904.4 116.079 536.745 104.762 -13307 GPRESSURE: 3685600 1009.84 -52.6577 90.0545 0.200443 553.577 27.9166 245.064 73.8493 -1019.04 PRESSAVG: 3685600 705.55 54.3746 207.715 54.3746 283.541 153.445 216.92 135.313 -954.68 GPRESSAVG: 3685600 704.917 55.3443 199.946 49.0835 279.831 155.484 210.918 132.21 -949.945 ENERGY: 3685600 6418.2671 12284.4819 5068.3650 229.7861 -113604.2556 1114.2426 0.5870 0.0000 35420.2697 -53068.2562 310.3304 -88488.5259 -52881.5691 309.9553 -12269.4017 181.4598 454403.1963 11.4706 11.6009 SMD 3685700 -12.7799 -5.506 -30.7013 0 0 -270.175 PRESSURE: 3685700 -11744.2 103.599 503.162 103.599 -12481.1 125.546 516.226 114.163 -13072.2 GPRESSURE: 3685700 689.301 97.1354 363.881 -14.6597 -128.505 125.045 276.644 -17.3547 -933.993 PRESSAVG: 3685700 765.119 -23.6423 121.105 -23.6423 281.142 124.015 130.718 115.243 -1009.42 GPRESSAVG: 3685700 772.681 -24.7776 125.671 -13.7472 280.595 122.346 139.725 117.198 -1014.23 ENERGY: 3685700 6542.4393 12263.4552 4958.3047 237.4430 -113647.7325 1308.4277 1.0744 0.0000 35254.6202 -53081.9680 308.8791 -88336.5882 -52897.4395 310.0865 -12432.5135 -124.3990 455380.2149 12.2811 13.0167 SMD 3685800 -12.7238 -5.68148 -30.568 0 0 -316.814 PRESSURE: 3685800 -11045.2 -79.0202 -165.221 -79.0202 -12177.2 -64.5412 -158.474 -82.9203 -13075.6 GPRESSURE: 3685800 816.977 -218.786 -89.7902 -24.3126 69.2343 -71.5391 -136.717 -279.143 -1038.44 PRESSAVG: 3685800 781.361 5.45179 138.449 5.45179 276.372 159.803 147.683 143.784 -1027.18 GPRESSAVG: 3685800 775.302 14.5759 137.039 3.52715 278.429 159.645 138.591 130.52 -1021.23 ENERGY: 3685800 6496.3991 12115.9825 5027.8341 242.4330 -113376.4364 1069.6870 1.3349 0.0000 35364.2676 -53058.4982 309.8397 -88422.7658 -52866.2165 309.8908 -12099.3025 -50.7419 455339.7089 10.1854 10.8325 SMD 3685900 -12.8531 -5.83489 -30.1559 0 0 -460.346 PRESSURE: 3685900 -11206.8 -369.924 -148.442 -369.924 -12546.2 11.6799 -134.291 -9.38384 -13206.6 GPRESSURE: 3685900 891.237 -150.952 -23.6737 -344.862 -74.2947 -24.752 15.5136 -49.58 -1089.1 PRESSAVG: 3685900 848.971 -58.0148 102.819 -58.0148 188.739 -20.2189 113.382 -43.3059 -1072.03 GPRESSAVG: 3685900 853.498 -57.152 100.643 -50.914 188.434 -19.7129 124.486 -30.5847 -1068.97 ENERGY: 3685900 6449.9834 12278.3401 5061.1088 263.1372 -113357.2365 1002.6135 1.9794 0.0000 35255.7307 -53044.3433 308.8888 -88300.0741 -52856.2797 309.3239 -12319.8586 -90.7205 454986.4815 -11.4400 -9.0122 SMD 3686000 -12.3294 -5.60273 -30.9157 0 0 -196.74 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3686000 -11399.3 -97.2226 220.817 -97.2226 -12419.1 282.501 238.805 274.486 -13115.3 GPRESSURE: 3686000 976.627 124.162 80.8991 17.8599 -65.403 194.854 141.744 122.464 -940.639 PRESSAVG: 3686000 746.612 -42.8892 102.526 -42.8892 226.532 8.40024 117.683 -5.34584 -934.44 GPRESSAVG: 3686000 746.463 -46.4176 101.952 -48.9217 225.658 5.10871 116.422 0.54402 -938.573 TIMING: 3686000 CPU: 55704, 0.0230268/step Wall: 55704, 0.0230268/step, 22.8541 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3686000 6496.2270 12237.0752 5041.9139 257.7965 -113381.3333 1091.9238 1.4325 0.0000 35189.6215 -53065.3428 308.3096 -88254.9643 -52886.0254 309.5424 -12311.1986 -9.8052 454870.6720 12.9014 11.1827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3686000 WRITING COORDINATES TO DCD FILE AT STEP 3686000 WRITING COORDINATES TO RESTART FILE AT STEP 3686000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3686000 FINISHED WRITING RESTART VELOCITIES SMD 3686100 -12.2664 -6.05954 -30.9678 0 0 -178.968 PRESSURE: 3686100 -11111.5 -83.8431 421.667 -83.8431 -12439.1 -256.994 437.526 -251.176 -13418.4 GPRESSURE: 3686100 826.804 173.662 238.206 145.654 126.152 -184.794 357.237 -358.77 -1375.47 PRESSAVG: 3686100 734.568 -128.521 133.445 -128.521 307.382 8.53329 150.377 6.54881 -967.012 GPRESSAVG: 3686100 725.958 -127.064 134.015 -126.703 298.446 15.7896 153.618 -8.18824 -970.255 ENERGY: 3686100 6412.6568 12358.1663 5037.8911 247.8264 -113324.6582 990.9294 1.4370 0.0000 35196.6636 -53079.0876 308.3713 -88275.7512 -52893.0804 309.2181 -12322.9777 -140.8384 455130.9476 24.9793 18.0496 SMD 3686200 -12.9831 -5.60914 -30.5158 0 0 -336.338 PRESSURE: 3686200 -11575 -276.767 218.39 -276.767 -13000.1 -115.074 226.827 -100.082 -12919 GPRESSURE: 3686200 427.277 -134.654 369.256 -267.657 -243.301 63.0128 3.17714 6.35653 -972.678 PRESSAVG: 3686200 885.578 -54.1611 83.1076 -54.1611 194.246 14.1506 93.6707 26.8079 -1051 GPRESSAVG: 3686200 883.579 -55.934 81.5074 -50.455 191.727 8.95718 89.3132 32.8114 -1050.32 ENERGY: 3686200 6407.7011 12191.9102 5097.3485 237.8918 -113440.9722 1219.2611 0.8237 0.0000 35179.2961 -53106.7395 308.2191 -88286.0357 -52920.4327 308.7636 -12498.0329 -262.9007 454430.6904 9.6093 8.3289 SMD 3686300 -13.1549 -5.53251 -30.2276 0 0 -436.827 PRESSURE: 3686300 -11235.5 38.1419 71.7645 38.1419 -12172.6 99.2959 83.4796 105.131 -12644.3 GPRESSURE: 3686300 1184.86 -26.6715 221.165 38.5313 220.631 33.7628 237.388 32.4751 -678.024 PRESSAVG: 3686300 827.845 63.2399 89.5351 63.2399 204.525 18.9831 99.8834 27.9358 -995.72 GPRESSAVG: 3686300 831.613 61.223 98.4102 48.2063 213.821 24.3698 100.503 25.7679 -997.114 ENERGY: 3686300 6462.6113 12305.9507 5024.6076 242.8781 -113622.1212 1229.3004 0.9909 0.0000 35357.9462 -52997.8361 309.7843 -88355.7822 -52823.6684 309.7482 -12017.4482 242.4880 454610.5048 12.2167 16.1066 SMD 3686400 -12.9316 -6.19347 -30.5457 0 0 -326.643 PRESSURE: 3686400 -10730.2 -9.17138 109.361 -9.17138 -11855.1 33.3783 115.054 42.1226 -12503.5 GPRESSURE: 3686400 1075.78 40.0062 10.9081 161.145 483.22 183.383 -56.5182 110.622 -451.899 PRESSAVG: 3686400 785.128 19.9005 74.3523 19.9005 217.004 -21.8891 85.7728 -14.8399 -1000.13 GPRESSAVG: 3686400 785.055 28.0846 68.5418 21.4267 212.27 -24.8197 90.0329 -13.2306 -998.29 ENERGY: 3686400 6409.8404 12280.1788 5063.2400 264.1586 -113310.5713 1156.6805 0.7031 0.0000 35187.3665 -52948.4035 308.2898 -88135.7700 -52768.9944 309.4946 -11696.2694 369.0344 454419.5074 0.6676 -0.3214 SMD 3686500 -12.9546 -5.95123 -30.4095 0 0 -374.306 PRESSURE: 3686500 -11420.7 97.3101 119.484 97.3101 -12199.3 103.965 117.476 109.894 -12958.5 GPRESSURE: 3686500 619.629 -50.4257 21.8297 -33.7133 361.505 12.6652 70.3606 -63.7973 -872.477 PRESSAVG: 3686500 664.991 -85.4707 133.429 -85.4707 249.95 -19.3082 136.476 -14.992 -966.296 GPRESSAVG: 3686500 671.67 -91.7999 137.17 -81.1535 248.033 -14.4857 131.65 -16.1575 -958.075 ENERGY: 3686500 6352.9364 12193.5710 5042.9940 245.0458 -113295.9070 1111.6334 0.5537 0.0000 35397.1992 -52951.9736 310.1282 -88349.1728 -52763.7134 309.3935 -12192.8271 36.2190 455823.1526 -17.1186 -12.7907 SMD 3686600 -12.9495 -5.91293 -30.4489 0 0 -360.984 PRESSURE: 3686600 -11168.6 202.611 145.937 202.611 -11802.2 -418.213 140.853 -408.965 -13213.3 GPRESSURE: 3686600 1025.3 84.5166 229.297 126.322 489.048 -168.813 -92.8505 -230.604 -1094.17 PRESSAVG: 3686600 867.811 -68.6473 159.255 -68.6473 177.576 45.0787 157.665 55.9624 -1020.56 GPRESSAVG: 3686600 858.36 -64.9793 162.689 -71.8682 191.812 47.91 161.325 55.9725 -1022.96 ENERGY: 3686600 6383.6454 12326.7109 4997.8045 246.2322 -113520.7126 1147.5903 0.6917 0.0000 35415.3030 -53002.7346 310.2869 -88418.0376 -52819.5617 309.7096 -12061.3539 140.0589 455379.4397 8.2758 9.0703 SMD 3686700 -12.7828 -5.78073 -30.947 0 0 -188.295 PRESSURE: 3686700 -11050.2 -500.331 14.4279 -500.331 -12379.7 -490.478 12.6778 -482.155 -13445.7 GPRESSURE: 3686700 923.031 -346.723 -121.816 -291.481 315.269 -258.179 7.44587 -344.507 -1335.71 PRESSAVG: 3686700 733.41 -19.6905 69.951 -19.6905 305.086 42.7527 65.9425 51.0807 -1102.34 GPRESSAVG: 3686700 727.15 -29.6695 70.2511 -17.0661 298.873 36.6337 64.1549 46.7498 -1101.61 ENERGY: 3686700 6410.5238 12295.9950 5063.5555 238.1853 -113268.6897 1019.9163 0.5851 0.0000 35221.3285 -53018.6003 308.5874 -88239.9288 -52833.3056 309.4121 -12291.8786 -32.4697 455205.4876 -21.2824 -25.1966 SMD 3686800 -12.7597 -5.51955 -30.916 0 0 -199.387 PRESSURE: 3686800 -11244.7 -92.1649 17.8707 -92.1649 -12415.9 -317.868 26.5888 -313.236 -13295.8 GPRESSURE: 3686800 814.489 89.3556 -104.525 10.9052 56.8901 -202.239 -39.2247 -259.562 -1178.15 PRESSAVG: 3686800 801.591 -13.2442 18.8559 -13.2442 337.979 -59.0876 19.9946 -51.7764 -1106.27 GPRESSAVG: 3686800 807.96 1.76176 16.3559 -20.604 336.215 -55.851 20.9729 -48.0868 -1107.87 ENERGY: 3686800 6363.6093 12227.3199 5036.7186 241.4420 -112965.2467 826.1884 0.6858 0.0000 35316.0603 -52953.2224 309.4174 -88269.2827 -52768.6195 308.9740 -12318.8091 -102.2574 455998.6929 11.1004 12.1014 SMD 3686900 -13.0983 -5.64015 -30.9145 0 0 -200.282 PRESSURE: 3686900 -11492.4 -46.3635 -101.219 -46.3635 -11542.6 212.599 -91.4854 208.363 -13062.3 GPRESSURE: 3686900 671.881 -46.7636 -187.98 78.155 563.177 -88.5505 -209.169 76.8067 -980.817 PRESSAVG: 3686900 694.051 -100.64 69.8338 -100.64 261.376 -119.867 77.7214 -122.979 -1055.04 GPRESSAVG: 3686900 696.795 -114.067 64.8536 -97.4255 254.116 -128.347 69.9497 -113.928 -1064.02 ENERGY: 3686900 6406.3984 12308.2746 5013.9223 267.9451 -113492.0646 1173.1032 1.7684 0.0000 35261.6679 -53058.9846 308.9408 -88320.6525 -52876.6932 309.2030 -12032.4194 84.7470 455223.3735 -33.2057 -37.7014 SMD 3687000 -12.6777 -5.74696 -30.773 0 0 -249.773 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3687000 -11455.3 -118.073 -257.766 -118.073 -12033.6 15.8788 -251.596 -0.00557054 -13372.8 GPRESSURE: 3687000 269.569 -197.353 -86.2727 -157.041 59.6003 -54.3096 -240.359 -46.5838 -1122.08 PRESSAVG: 3687000 779.052 -25.3715 -14.3802 -25.3715 356.444 -97.2017 -5.77968 -105.622 -1054.24 GPRESSAVG: 3687000 776.236 -18.8268 -8.97336 -32.662 359.142 -96.8711 -4.62478 -107.344 -1047.92 TIMING: 3687000 CPU: 55727.1, 0.0230544/step Wall: 55727.1, 0.0230544/step, 22.8751 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3687000 6446.2022 12255.6506 5063.8031 243.8729 -113275.7916 1070.7853 2.0154 0.0000 35219.6051 -52973.8572 308.5723 -88193.4623 -52787.1714 308.6849 -12287.2349 -264.3036 456192.7542 27.0860 29.1531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3687000 WRITING COORDINATES TO DCD FILE AT STEP 3687000 WRITING COORDINATES TO RESTART FILE AT STEP 3687000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3687000 FINISHED WRITING RESTART VELOCITIES SMD 3687100 -12.4743 -6.1274 -30.6322 0 0 -299.05 PRESSURE: 3687100 -10967 137.769 491.4 137.769 -11511.2 -65.2171 502.544 -74.7315 -13118.8 GPRESSURE: 3687100 965.602 -41.9604 434.349 152.423 445.576 -193.9 489.406 58.0686 -925.073 PRESSAVG: 3687100 643.691 -43.6443 72.1997 -43.6443 312.273 -35.0943 83.3242 -46.7092 -1081.88 GPRESSAVG: 3687100 645.935 -43.3422 72.1383 -33.5036 316.426 -34.839 88.7359 -40.4756 -1078.3 ENERGY: 3687100 6347.8739 12263.0926 5037.8749 241.2280 -113427.7486 1276.1122 1.9557 0.0000 35147.6327 -53111.9786 307.9417 -88259.6113 -52922.0727 308.3757 -11865.6698 162.0348 455167.5869 -41.9712 -38.6448 SMD 3687200 -12.7596 -5.58307 -31.072 0 0 -146.61 PRESSURE: 3687200 -11385.7 -60.1992 306.414 -60.1992 -11723.6 19.6778 315.527 12.0786 -12617.8 GPRESSURE: 3687200 811.002 70.0301 158.815 61.9896 584.583 79.6193 295.894 -141.104 -487.732 PRESSAVG: 3687200 650.068 -10.9605 135.043 -10.9605 326.648 -13.8742 145.625 -26.7552 -993.527 GPRESSAVG: 3687200 653.671 -11.8345 122.898 -8.28802 328.518 -10.1935 148.925 -41.6452 -992.762 ENERGY: 3687200 6341.6967 12217.4423 5034.6235 249.6210 -113477.2608 1225.0343 1.4184 0.0000 35322.0213 -53085.4032 309.4696 -88407.4245 -52899.5094 308.5073 -11909.0399 302.6179 455550.4196 -5.6038 -3.5244 LDB: ============= START OF LOAD BALANCING ============== 55739.3 LDB: ============== END OF LOAD BALANCING =============== 55739.3 SMD 3687300 -12.9584 -5.90727 -30.2836 0 0 -420.846 PRESSURE: 3687300 -11563.4 -136.289 330.831 -136.289 -11679.9 -262.158 340.788 -273.641 -13315.9 GPRESSURE: 3687300 562.309 -13.0095 263.523 110.469 424.87 -229.852 296.922 -238.386 -1051.72 PRESSAVG: 3687300 669.829 52.2876 154.488 52.2876 311.532 -9.13424 164.535 -17.0789 -986.62 GPRESSAVG: 3687300 667.326 47.2085 158.877 62.6401 311.042 -2.78321 155.403 -14.4661 -984.919 ENERGY: 3687300 6432.7186 12265.3310 5086.3552 268.4123 -113696.9617 1399.8010 0.7252 0.0000 35135.5988 -53108.0195 307.8363 -88243.6183 -52926.5122 308.7094 -12186.3755 -21.5133 455825.0647 -1.7530 -2.1835 LDB: ============= START OF LOAD BALANCING ============== 55741.6 LDB: TIME 55741.6 LOAD: AVG 1.50529 MAX 1.55142 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22393 LDB: TIME 55741.6 LOAD: AVG 1.50529 MAX 1.55142 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22393 LDB: ============== END OF LOAD BALANCING =============== 55741.6 SMD 3687400 -12.6159 -5.87545 -30.3816 0 0 -387.124 PRESSURE: 3687400 -11956.8 -231.933 330.667 -231.933 -12139.9 169.463 348.792 159.937 -13084.6 GPRESSURE: 3687400 459.348 -159.322 68.6341 17.0563 48.3305 106.353 369.819 107.014 -1028.45 PRESSAVG: 3687400 691.454 26.2558 131.97 26.2558 340.65 -25.0352 145.331 -31.0937 -1029.76 GPRESSAVG: 3687400 699.224 28.6538 133.635 17.0121 339.276 -28.058 153.612 -32.1793 -1030.8 ENERGY: 3687400 6373.5076 12173.5656 5078.9042 249.7627 -113452.9344 1160.3787 1.6270 0.0000 35435.9553 -52979.2333 310.4678 -88415.1887 -52793.3639 309.6619 -12393.7478 -173.5902 456617.0655 0.7830 2.5654 SMD 3687500 -12.4968 -5.81684 -31.2871 0 0 -72.9304 PRESSURE: 3687500 -11366 211.704 493.861 211.704 -12078.4 -83.824 511.409 -89.3229 -13580.3 GPRESSURE: 3687500 685.634 67.9852 379.776 16.2218 230.988 59.9032 321.949 -159.4 -1264.95 PRESSAVG: 3687500 728.853 41.38 194.416 41.38 287.527 38.0474 211.547 33.3772 -943.644 GPRESSAVG: 3687500 722.328 35.0121 195.147 36.3135 285.068 35.8353 207.427 41.1285 -941.338 ENERGY: 3687500 6389.5006 12218.7961 5075.1656 253.8936 -113457.8179 1254.0709 2.0521 0.0000 35185.5400 -53078.7989 308.2738 -88264.3389 -52900.6115 309.0759 -12341.5541 -116.1096 455897.6023 24.2452 22.0192 SMD 3687600 -12.7242 -6.01573 -30.374 0 0 -390.487 PRESSURE: 3687600 -11315.9 403.555 12.311 403.555 -12364.3 -47.6776 29.8333 -54.9507 -13205.1 GPRESSURE: 3687600 1054.01 320.938 -75.1583 186.268 405.978 -128.983 -48.5759 -132.351 -915.168 PRESSAVG: 3687600 760.402 174.716 130.493 174.716 248.671 -70.1886 147.824 -77.4942 -1117.8 GPRESSAVG: 3687600 762.632 178.078 136.489 167.083 256.476 -69.6483 140.444 -100.444 -1121.02 ENERGY: 3687600 6342.6726 12206.2881 5075.0804 257.3218 -113419.9571 1267.4971 1.6452 0.0000 35159.2122 -53110.2397 308.0432 -88269.4519 -52924.4713 309.3587 -12295.1325 181.6076 455732.4177 -36.2427 -33.9689 SMD 3687700 -12.8362 -5.99293 -30.5484 0 0 -330.218 PRESSURE: 3687700 -12060.3 135.016 144.31 135.016 -12103.5 1.77776 164.065 -14.4194 -13436.9 GPRESSURE: 3687700 481.956 129.871 261.895 177.541 388.803 -63.1495 270.757 -52.5785 -1520.52 PRESSAVG: 3687700 708.113 98.1827 121.804 98.1827 422.585 -73.7845 140.689 -85.0621 -1051.21 GPRESSAVG: 3687700 710.577 105.576 120.026 105.732 419.503 -78.8808 145.738 -73.1502 -1057.2 ENERGY: 3687700 6402.8689 12318.8954 5050.3758 249.3851 -113506.5833 1343.6118 1.8672 0.0000 35130.2608 -53009.3183 307.7895 -88139.5791 -52825.9272 309.8164 -12533.5577 -216.5870 456405.1089 26.4974 24.2941 SMD 3687800 -12.3823 -5.85886 -31.2879 0 0 -73.6863 PRESSURE: 3687800 -11672.1 103.479 -67.2926 103.479 -11985.3 278.407 -53.5123 252.606 -13668 GPRESSURE: 3687800 724.375 -66.2782 38.1455 11.6606 193.489 212.192 9.82964 64.0873 -1671.88 PRESSAVG: 3687800 734.483 188.743 53.9209 188.743 502.981 30.5295 69.1871 11.8003 -1148.65 GPRESSAVG: 3687800 736.213 179.544 58.2722 190.488 492.271 37.4074 77.633 9.32249 -1148.59 ENERGY: 3687800 6342.5269 12240.5365 4995.6655 249.7377 -113279.4160 1166.4214 2.2765 0.0000 35231.3347 -53050.9169 308.6750 -88282.2516 -52861.9241 308.9997 -12441.7791 -251.3393 456573.4207 29.6050 26.6306 SMD 3687900 -12.3407 -6.49638 -30.5028 0 0 -346.753 PRESSURE: 3687900 -12073.8 161.549 61.9768 161.549 -12244.2 -144.324 81.102 -159.149 -14045.4 GPRESSURE: 3687900 355.21 156.755 101.588 217.668 -399.348 -169.575 -82.9293 -233.91 -1781.21 PRESSAVG: 3687900 811.285 93.9446 41.9904 93.9446 446.278 64.3121 59.0774 43.7149 -1121.73 GPRESSAVG: 3687900 810.831 92.4098 36.6492 101.402 447.876 65.4085 54.7336 39.4574 -1115.62 ENERGY: 3687900 6415.8716 12125.7163 5033.9944 230.1234 -113172.8280 955.7241 1.9737 0.0000 35273.8677 -53135.5569 309.0477 -88409.4245 -52954.4212 309.2268 -12787.7915 -608.4492 456089.0654 45.2764 47.6943 SMD 3688000 -12.5667 -6.36392 -30.6112 0 0 -309.45 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3688000 -11231 261.894 198.227 261.894 -11102.1 111.794 219.084 96.2453 -13162.7 GPRESSURE: 3688000 858.71 205.297 88.6418 263.872 591.653 29.1099 -31.1303 146.271 -887.109 PRESSAVG: 3688000 663.046 66.7351 113.195 66.7351 418.811 -67.5424 135.296 -83.7798 -1108.88 GPRESSAVG: 3688000 667.307 73.2649 113.444 58.3635 414.391 -71.4857 136.676 -82.7445 -1107.24 TIMING: 3688000 CPU: 55750.1, 0.0229902/step Wall: 55750.1, 0.0229902/step, 22.805 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3688000 6338.3177 12322.1893 5021.7213 244.3250 -113512.0559 1311.3150 3.1263 0.0000 35146.6752 -53124.3862 307.9333 -88271.0614 -52940.4025 308.3994 -11831.9585 187.7517 455149.3438 -9.0080 -8.5143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3688000 WRITING COORDINATES TO DCD FILE AT STEP 3688000 WRITING COORDINATES TO RESTART FILE AT STEP 3688000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3688000 FINISHED WRITING RESTART VELOCITIES SMD 3688100 -12.2387 -6.33017 -30.9627 0 0 -187.704 PRESSURE: 3688100 -11709.3 81.7255 442.718 81.7255 -11588.9 -148.07 460.983 -170.952 -13290.4 GPRESSURE: 3688100 801.017 65.4597 595.634 33.1723 372.936 -87.0622 412.342 -200.128 -1195.86 PRESSAVG: 3688100 707.036 -31.7645 181.278 -31.7645 358.596 -25.0311 199.74 -44.4629 -1070.3 GPRESSAVG: 3688100 695.651 -33.4408 187.515 -21.0717 370.145 -26.0748 196.281 -38.4393 -1076.6 ENERGY: 3688100 6339.5091 12136.6483 4963.9251 256.5989 -113432.3875 1194.2308 2.5215 0.0000 35508.0550 -53030.8990 311.0995 -88538.9539 -52839.2788 308.9959 -12196.2214 -7.3016 455072.5534 -1.5545 -3.6020 SMD 3688200 -12.3875 -6.08421 -31.0308 0 0 -164.404 PRESSURE: 3688200 -11479 344.461 343.571 344.461 -11557.8 299.938 360.057 269.657 -13129.9 GPRESSURE: 3688200 781.068 50.7649 121.401 121.282 338.319 319.609 96.4527 63.9358 -1238.11 PRESSAVG: 3688200 833.798 54.7599 140.242 54.7599 401.467 -7.21709 159.296 -34.5547 -1211.26 GPRESSAVG: 3688200 836.804 50.9501 132.166 48.5677 395.264 -5.02777 151.271 -31.5903 -1210.81 ENERGY: 3688200 6446.9402 12291.2320 5008.2341 238.1476 -113404.2078 1163.6743 3.0393 0.0000 35298.7902 -52954.1500 309.2660 -88252.9403 -52774.9724 310.3619 -12055.5523 -39.5755 455364.2638 8.0024 7.0850 SMD 3688300 -12.4687 -6.20166 -30.9742 0 0 -184.395 PRESSURE: 3688300 -11989.4 411.323 608.771 411.323 -11718 -451.506 615.664 -473.625 -13377.8 GPRESSURE: 3688300 612.009 142.554 303.769 -70.9348 325.432 -182.827 399.298 -229.246 -1109.14 PRESSAVG: 3688300 767.185 56.6402 248.804 56.6402 363.967 -63.5503 257.196 -90.1579 -1050.51 GPRESSAVG: 3688300 775.769 55.0294 244.631 46.5654 364.757 -63.7044 267.2 -83.8208 -1049.16 ENERGY: 3688300 6386.7274 12217.9670 4995.3859 273.2114 -113280.6384 1132.1270 2.1612 0.0000 35319.9119 -52953.1465 309.4511 -88273.0584 -52765.6726 310.5488 -12361.7572 -57.2341 454310.6056 26.8792 30.4543 SMD 3688400 -12.8762 -6.19584 -30.8415 0 0 -230.83 PRESSURE: 3688400 -10847.6 270.063 40.2252 270.063 -11114.1 -156.911 55.691 -163.144 -13579.8 GPRESSURE: 3688400 1361.37 199.327 28.2691 3.69174 857.13 7.04106 92.4538 -55.8265 -875.281 PRESSAVG: 3688400 768.426 103.386 86.5522 103.386 430.831 -138.134 99.254 -151.234 -1209.38 GPRESSAVG: 3688400 758.506 108.711 90.0583 118.236 428.389 -138.922 95.1418 -168.633 -1203.73 ENERGY: 3688400 6458.0590 12262.2660 5037.1449 251.5291 -113538.7448 1372.2016 0.9184 0.0000 35237.1906 -52919.4351 308.7263 -88156.6256 -52739.5582 309.0240 -11847.1677 447.7402 453872.5760 -3.3732 -5.6104 SMD 3688500 -12.3909 -6.04106 -30.7227 0 0 -272.446 PRESSURE: 3688500 -11116.1 261.931 -53.7661 261.931 -11404 -243.267 -43.5237 -248.252 -13674.7 GPRESSURE: 3688500 940.318 -76.9653 -76.4928 153.359 471.735 -165.016 -132.633 -149.44 -1341.08 PRESSAVG: 3688500 676.938 25.9509 144.969 25.9509 360.781 -67.6791 159.034 -72.9142 -1060.38 GPRESSAVG: 3688500 676.765 22.7336 147.495 22.7769 366.51 -68.1134 164.758 -73.2246 -1070.48 ENERGY: 3688500 6385.6232 12406.8822 5052.7205 268.9725 -113145.8844 967.7984 0.8555 0.0000 35206.0105 -52857.0217 308.4532 -88063.0322 -52667.7300 309.9084 -12064.9088 23.6579 455185.1908 -7.5542 -9.0685 SMD 3688600 -12.5408 -6.07962 -30.9057 0 0 -209.23 PRESSURE: 3688600 -10986.7 152.12 263.464 152.12 -11006.7 -454.888 274.633 -460.945 -13019.3 GPRESSURE: 3688600 1132.81 36.5616 178.729 -26.704 695.25 -287.82 348.001 -474.386 -1096.49 PRESSAVG: 3688600 836.269 -24.8282 176.991 -24.8282 290.035 -128.567 188.191 -133.868 -1127.25 GPRESSAVG: 3688600 835.446 -23.4338 180.792 -23.4716 287.238 -123.089 187.367 -128.754 -1122.19 ENERGY: 3688600 6428.1706 12292.1923 5027.7289 254.1402 -113255.1885 1185.6354 1.7377 0.0000 35144.4227 -52921.1607 307.9136 -88065.5834 -52734.9997 309.4321 -11670.9016 243.8564 454425.0923 -0.3139 0.1659 SMD 3688700 -12.4174 -5.91328 -30.9067 0 0 -209.232 PRESSURE: 3688700 -11398.5 -51.5063 50.7109 -51.5063 -11352.5 28.8891 63.4729 16.1619 -12968.1 GPRESSURE: 3688700 868.994 -210.915 14.4232 -168.375 388.998 -40.0421 1.68036 27.1289 -1053.15 PRESSAVG: 3688700 804.193 46.1229 180.745 46.1229 299.258 -37.6291 191.404 -48.094 -1113.7 GPRESSAVG: 3688700 804.052 43.4459 183.26 41.4068 304.2 -44.3686 191.462 -53.9597 -1109.43 ENERGY: 3688700 6356.7136 12275.3852 5005.5618 246.2051 -113289.7792 1177.4441 1.1284 0.0000 35258.4566 -52968.8844 308.9127 -88227.3410 -52778.7323 309.0797 -11906.3611 68.2819 455340.1126 -3.4179 -0.3924 SMD 3688800 -12.4245 -5.98116 -30.5711 0 0 -326.184 PRESSURE: 3688800 -11351.8 58.8548 232.229 58.8548 -11985.2 -97.3833 250.305 -105.27 -12781.1 GPRESSURE: 3688800 844.45 75.7985 161.3 -92.7124 197.017 -7.88303 175.796 -115.575 -835.954 PRESSAVG: 3688800 866.067 11.0453 63.3621 11.0453 233.689 -35.3181 77.7345 -47.288 -1109.95 GPRESSAVG: 3688800 869.142 18.2097 54.7754 11.8371 238.125 -24.8937 83.0824 -45.0471 -1110.43 ENERGY: 3688800 6413.4158 12181.6159 4978.8883 260.4949 -113182.7062 1244.6577 1.9903 0.0000 35247.3554 -52854.2877 308.8154 -88101.6432 -52677.3113 309.6380 -12039.4039 68.5043 455511.6561 -3.3993 -1.0532 SMD 3688900 -12.6906 -6.15037 -30.733 0 0 -270.276 PRESSURE: 3688900 -11413.7 210.809 38.1528 210.809 -12304.5 -239.863 59.0203 -247.274 -12796.7 GPRESSURE: 3688900 772.442 218.486 -104.072 -87.6678 -59.8155 -253.31 18.4497 -274.112 -976.79 PRESSAVG: 3688900 909.725 89.8993 106.104 89.8993 261.814 -76.5104 127.009 -85.5702 -1004.05 GPRESSAVG: 3688900 903.485 90.6091 104.419 86.8076 256.202 -76.7932 123.112 -81.6662 -998.286 ENERGY: 3688900 6401.2917 12316.4705 4977.8149 266.8273 -113311.2366 1197.8013 1.9035 0.0000 35188.5193 -52960.6082 308.2999 -88149.1275 -52775.7514 310.0105 -12171.6266 -88.0545 456567.2976 55.8289 53.8006 SMD 3689000 -12.6303 -6.20591 -30.5828 0 0 -322.798 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3689000 -11313.7 155.305 463.583 155.305 -12047.1 232.002 484.654 222.416 -13690.6 GPRESSURE: 3689000 715.028 52.9959 298.656 35.6518 1.07486 99.6345 252.018 -29.6296 -1499.42 PRESSAVG: 3689000 847.04 154.584 47.9632 154.584 218.244 61.1691 71.2742 48.5771 -1074.6 GPRESSAVG: 3689000 848.467 149.947 49.4715 157.129 223.736 51.0768 68.8734 56.7086 -1074.67 TIMING: 3689000 CPU: 55772.9, 0.0228851/step Wall: 55772.9, 0.0228851/step, 22.6944 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3689000 6420.0084 12322.2653 5013.7228 252.3462 -113095.6392 1139.4128 2.3143 0.0000 35029.6794 -52915.8901 306.9083 -87945.5694 -52737.3051 309.4866 -12350.4458 -261.1054 456790.6881 -3.1054 -0.8231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3689000 WRITING COORDINATES TO DCD FILE AT STEP 3689000 WRITING COORDINATES TO RESTART FILE AT STEP 3689000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3689000 FINISHED WRITING RESTART VELOCITIES SMD 3689100 -12.5361 -5.80138 -30.6855 0 0 -287.47 PRESSURE: 3689100 -11159.2 351.982 -268.211 351.982 -12010.1 192.201 -253.75 179.14 -13280.3 GPRESSURE: 3689100 1138.58 65.5942 -177.514 115.549 396.819 243.581 -165.607 -87.5377 -890.686 PRESSAVG: 3689100 804.724 67.5872 126.092 67.5872 254.825 106.337 141.751 96.1295 -1036.91 GPRESSAVG: 3689100 808.774 64.1155 132.204 66.9358 252.4 103.794 136.944 87.7809 -1044.86 ENERGY: 3689100 6375.3138 12272.2778 5005.2276 262.1113 -113412.4338 1277.1447 2.4527 0.0000 35366.7525 -52851.1535 309.8615 -88217.9060 -52665.2149 309.0311 -12149.8787 214.9044 455349.8101 7.5465 5.4386 SMD 3689200 -12.6935 -6.06253 -30.8639 0 0 -225.838 PRESSURE: 3689200 -12004.6 169.933 447.343 169.933 -12252.6 -9.40581 465.983 -14.8472 -13800.8 GPRESSURE: 3689200 412.658 32.9723 465.402 -42.325 164.474 16.8045 280.079 99.0845 -1127.92 PRESSAVG: 3689200 849.034 50.6384 127.685 50.6384 179.385 19.6516 143.829 7.56581 -1069.08 GPRESSAVG: 3689200 847.52 63.5468 129.28 37.0396 179.95 13.3853 147.202 16.0526 -1070.81 ENERGY: 3689200 6419.2314 12233.1180 4980.8285 246.9999 -113191.0010 1104.7645 2.7036 0.0000 35259.1397 -52944.2153 308.9187 -88203.3550 -52760.8550 309.8418 -12685.9980 -183.5964 456634.6274 -13.5526 -14.4461 SMD 3689300 -12.2444 -5.97381 -30.8109 0 0 -244.608 PRESSURE: 3689300 -11668 6.23532 -18.3425 6.23532 -12234.8 -87.3052 2.56545 -82.5734 -13107.5 GPRESSURE: 3689300 795.554 -32.1991 -56.9224 -138.387 -6.18533 -110.302 -9.97309 -75.3155 -994.13 PRESSAVG: 3689300 947.881 86.1735 63.4853 86.1735 111.125 20.6598 83.8516 23.7437 -1068.41 GPRESSAVG: 3689300 942.313 84.9512 58.0524 94.889 111.849 25.9013 88.4907 27.2173 -1065.6 ENERGY: 3689300 6419.7782 12300.3017 4920.8526 235.8364 -113198.9654 1124.8332 3.0981 0.0000 35265.9579 -52928.3074 308.9784 -88194.2653 -52741.7297 310.1611 -12336.7599 -68.2541 456570.5208 -3.1333 -3.8113 SMD 3689400 -12.2455 -6.13708 -30.6632 0 0 -296.244 PRESSURE: 3689400 -11740 -151.135 253.999 -151.135 -12137.5 316.372 273.665 324.368 -12890.2 GPRESSURE: 3689400 772.709 -217.269 107.544 -79.7676 169.105 129.532 206.204 92.004 -1233.98 PRESSAVG: 3689400 812.173 -0.957235 207.049 -0.957236 283.199 56.3934 226.764 61.3168 -1066.36 GPRESSAVG: 3689400 815.689 -14.3395 210.066 11.0058 283.664 60.5065 225.46 40.8674 -1071.12 ENERGY: 3689400 6443.1480 12251.8773 4962.1462 237.4575 -113300.3900 1080.6068 2.9699 0.0000 35481.7551 -52840.4292 310.8691 -88322.1843 -52652.4096 309.7327 -12255.8940 -97.3878 455317.6987 9.6707 9.4096 SMD 3689500 -12.4079 -5.77701 -30.704 0 0 -282.435 PRESSURE: 3689500 -11906.5 -71.1052 178.827 -71.1052 -11649.8 7.21244 191.034 4.02399 -13051.9 GPRESSURE: 3689500 790.174 -107.723 233.843 -113.923 601.368 13.3674 -0.722147 -34.5771 -827.204 PRESSAVG: 3689500 743.052 -4.66116 130.559 -4.66116 345.75 -18.167 149.552 -17.2594 -995.757 GPRESSAVG: 3689500 753.708 -0.700817 129.651 -13.3197 336.084 -24.4838 143.594 0.600067 -999.76 ENERGY: 3689500 6515.1281 12386.5189 5000.5335 258.8395 -113415.3900 1170.5424 1.1296 0.0000 35204.2590 -52878.4391 308.4378 -88082.6981 -52698.8574 310.4865 -12202.7291 188.1126 454508.3233 31.0149 30.0105 SMD 3689600 -12.1653 -6.34275 -30.5199 0 0 -346.732 PRESSURE: 3689600 -11585.3 53.7213 188.007 53.7213 -11983 -160.897 197.961 -168.277 -13020.8 GPRESSURE: 3689600 936.428 -16.4893 202.217 69.6502 504.05 -80.5128 -28.2674 -140.618 -424.845 PRESSAVG: 3689600 770.207 -8.63675 123.764 -8.63675 323.325 -44.2293 132.003 -51.4356 -1137.92 GPRESSAVG: 3689600 762.167 -11.4132 124.042 -5.67577 326.091 -34.6029 139.993 -58.5745 -1131.03 ENERGY: 3689600 6438.7964 12286.7631 4992.2697 259.2414 -113938.8786 1641.0232 1.1386 0.0000 35591.4752 -52728.1711 311.8304 -88319.6463 -52541.2003 311.4503 -12196.3765 338.5443 454316.6561 -14.7977 -14.2581 SMD 3689700 -12.1443 -6.19442 -30.6919 0 0 -287.331 PRESSURE: 3689700 -11240.7 121.006 171.845 121.006 -11869.7 81.9889 180.718 71.4155 -12751.2 GPRESSURE: 3689700 782.914 9.09181 204.943 244.559 248.468 -73.3199 49.1945 112.895 -709.318 PRESSAVG: 3689700 740.325 -28.976 137.364 -28.976 361.949 -51.4203 149.09 -61.1499 -971.131 GPRESSAVG: 3689700 734.606 -20.1822 144.825 -26.8657 359.019 -60.8845 147.32 -51.191 -979.4 ENERGY: 3689700 6461.9043 12367.3713 5025.0060 238.8749 -113495.0815 1246.2456 1.1913 0.0000 35358.0383 -52796.4497 309.7851 -88154.4881 -52607.8911 311.1442 -11953.8406 107.3547 455606.7962 43.7146 38.0751 SMD 3689800 -12.0494 -6.20585 -30.2635 0 0 -436.492 PRESSURE: 3689800 -11816.4 -59.1656 336.913 -59.1656 -11450.4 -169.8 352.78 -190.096 -13341.9 GPRESSURE: 3689800 764.736 -116.081 216.316 -68.8009 740.219 -18.7888 159.889 -259.017 -819.111 PRESSAVG: 3689800 782.889 -14.4109 153.18 -14.4109 208.055 4.95469 163.683 -9.62147 -955.179 GPRESSAVG: 3689800 792.987 -14.821 152.236 -20.9376 205.741 10.5058 166.48 -12.3252 -949.63 ENERGY: 3689800 6529.0497 12273.8840 5080.9454 228.9118 -113337.2785 1061.2067 2.0124 0.0000 35275.1255 -52886.1430 309.0587 -88161.2685 -52702.5003 310.5722 -12202.8999 228.6148 454917.3695 11.9219 16.3661 SMD 3689900 -12.0058 -5.96558 -30.5162 0 0 -349.076 PRESSURE: 3689900 -11450.4 -29.5388 43.8244 -29.5388 -12230 21.4096 63.8164 -2.09966 -13165.3 GPRESSURE: 3689900 1114.36 -70.6796 -34.0774 -74.9213 221.381 47.8991 93.179 -33.4636 -889.765 PRESSAVG: 3689900 764.637 -11.6906 248.546 -11.6906 339.49 -22.1925 267.34 -43.4179 -1028.65 GPRESSAVG: 3689900 760.333 -8.94293 235.365 -16.2589 348.968 -20.4005 267.329 -64.4337 -1020.04 ENERGY: 3689900 6385.7249 12288.3881 5074.6930 232.6774 -113536.0614 1133.1064 3.3008 0.0000 35535.1242 -52883.0467 311.3367 -88418.1709 -52700.6717 310.8141 -12281.9043 148.6575 454671.2739 25.1587 29.7529 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3690000 -12.0412 -5.76886 -30.8966 0 0 -217.25 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3690000 -11696 -279.57 255.589 -279.57 -12004.3 67.3157 276.039 34.3662 -12772 GPRESSURE: 3690000 787.174 -349.859 119.848 -398.061 320.991 70.1378 136.234 -59.7619 -1104.81 PRESSAVG: 3690000 767.937 -59.2485 170.306 -59.2485 384.495 -36.2684 190.519 -63.3686 -1171.91 GPRESSAVG: 3690000 759.867 -54.2657 183.068 -57.336 378.671 -42.7155 191.348 -45.8822 -1178.49 TIMING: 3690000 CPU: 55795.9, 0.0229951/step Wall: 55795.9, 0.0229951/step, 22.7971 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690000 6279.6631 12260.5103 5026.4820 252.2842 -113449.3464 1312.8888 4.2873 0.0000 35403.4674 -52909.7632 310.1832 -88313.2306 -52717.2500 310.3872 -12157.4388 1.1183 456016.9523 -6.4914 -13.3160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3690000 WRITING COORDINATES TO DCD FILE AT STEP 3690000 WRITING COORDINATES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART VELOCITIES SMD 3690100 -11.9578 -5.76055 -30.1887 0 0 -463.534 PRESSURE: 3690100 -10864.2 -97.2087 298.375 -97.2087 -12072.1 -16.6704 314.564 -48.6643 -12834.5 GPRESSURE: 3690100 1250.27 18.492 128.959 13.5781 132.489 29.4131 38.8337 -3.83813 -939.982 PRESSAVG: 3690100 783.847 -4.2588 210.632 -4.2588 254.088 -39.4519 228.941 -69.8299 -1024.77 GPRESSAVG: 3690100 794.996 -17.8491 205.73 16.6902 259.888 -40.5554 234.739 -68.7435 -1029.66 ENERGY: 3690100 6343.8782 12290.6421 4987.5031 228.6244 -113415.6045 1281.9060 3.1925 0.0000 35345.7528 -52934.1055 309.6775 -88279.8583 -52749.1119 309.6369 -11923.6050 147.5934 456638.1339 4.3869 8.4095 SMD 3690200 -12.0658 -6.2649 -30.5934 0 0 -323.278 PRESSURE: 3690200 -11904.3 -165.458 388.817 -165.458 -12538.1 290.088 405.498 255.492 -13073.8 GPRESSURE: 3690200 318.424 -181.54 217.567 -187.664 -468.541 224.411 88.8892 -77.4972 -1409.03 PRESSAVG: 3690200 737.278 -29.568 192.565 -29.568 222.954 89.3997 209.843 55.0245 -1030.04 GPRESSAVG: 3690200 730.121 -25.3352 193.281 -38.2484 220.778 95.7262 195.585 54.9413 -1023.44 ENERGY: 3690200 6484.7305 12204.6538 5019.5030 272.9952 -112927.2456 745.2260 3.2813 0.0000 35224.2266 -52972.6293 308.6128 -88196.8559 -52788.9748 309.0837 -12505.4055 -519.7150 456755.8464 -23.2699 -24.1787 SMD 3690300 -11.9143 -6.20767 -30.7492 0 0 -269.493 PRESSURE: 3690300 -11545.1 -7.21579 207.13 -7.21579 -11833.6 180.609 222.729 157.386 -13159.3 GPRESSURE: 3690300 815.737 -13.664 70.4682 -73.6148 438.341 74.9171 309.001 0.945368 -1200.78 PRESSAVG: 3690300 778.251 17.3362 118.319 17.3362 209.173 88.0291 134.914 59.4557 -892.956 GPRESSAVG: 3690300 777.735 10.3237 113.504 6.03914 209.401 89.3346 134.97 57.4232 -899.782 ENERGY: 3690300 6464.5850 12223.8249 4995.2311 254.4242 -113355.0086 1143.3021 2.3046 0.0000 35251.0371 -53020.2997 308.8477 -88271.3368 -52837.4031 308.7344 -12179.2999 17.7656 456273.2415 31.4893 29.1178 SMD 3690400 -12.1544 -6.29618 -30.349 0 0 -408.9 PRESSURE: 3690400 -11458.5 -199.464 105.557 -199.464 -12019 325.141 114.249 310.338 -13697.3 GPRESSURE: 3690400 707.812 -167.413 110.305 -130.409 163.273 112.158 160.692 211.483 -1251.05 PRESSAVG: 3690400 678.838 -14.8978 58.8949 -14.8978 342.83 94.9347 68.3089 76.474 -1094.78 GPRESSAVG: 3690400 684.677 -6.7993 63.3453 -10.8733 337.017 91.5549 67.2997 67.1528 -1081.47 ENERGY: 3690400 6353.4646 12332.4035 5032.3046 250.7670 -113533.3890 1308.7311 0.8300 0.0000 35251.1666 -53003.7216 308.8488 -88254.8882 -52823.3913 309.3288 -12391.6277 -126.6564 456017.6463 -24.3694 -19.9236 SMD 3690500 -12.4832 -6.01037 -30.3016 0 0 -425.711 PRESSURE: 3690500 -11923.9 337.736 140.395 337.736 -11360.2 215.59 145.671 199.563 -13082.7 GPRESSURE: 3690500 516.907 85.025 49.0503 137.388 482.246 122.022 43.448 139.235 -850.937 PRESSAVG: 3690500 623.154 -52.1087 42.8624 -52.1087 363.075 43.1901 50.7525 28.5025 -1005.08 GPRESSAVG: 3690500 630.434 -47.7959 31.9625 -49.1679 366.46 46.7287 57.8669 33.7814 -1009.87 ENERGY: 3690500 6446.4270 12344.2457 5027.0446 247.8597 -113284.5731 1151.9009 0.5770 0.0000 34992.9421 -53073.5762 306.5864 -88066.5183 -52898.8367 309.3142 -12122.2607 49.4054 455492.3183 -6.2851 -4.3260 SMD 3690600 -12.3382 -6.27061 -30.6837 0 0 -293.315 PRESSURE: 3690600 -12301.6 287.538 136.129 287.538 -12114.7 -44.3532 151.382 -58.5796 -13492.9 GPRESSURE: 3690600 257.239 189.228 58.388 99.0305 -193.391 84.0116 185.992 -45.2692 -1376.27 PRESSAVG: 3690600 659.589 1.54524 -39.2754 1.54524 402.752 72.5353 -30.6148 57.3065 -976.239 GPRESSAVG: 3690600 654.054 -3.48154 -33.2411 -0.276916 406.021 78.8248 -30.5227 61.9651 -977.255 ENERGY: 3690600 6420.3025 12245.4256 5054.2764 248.3143 -113248.6611 961.5668 1.9810 0.0000 35220.4355 -53096.3589 308.5796 -88316.7945 -52907.1674 308.6081 -12636.4008 -437.4726 455825.1286 28.7006 27.6065 SMD 3690700 -12.1796 -6.25918 -30.876 0 0 -226.865 PRESSURE: 3690700 -11829.5 -17.9531 117.026 -17.9531 -11561.9 -155.784 135.109 -174.361 -13214.2 GPRESSURE: 3690700 508.497 -81.7218 58.2672 -202.992 730.59 -177.509 146.669 -24.379 -1148.91 PRESSAVG: 3690700 654.46 -45.1001 83.4092 -45.1001 439.675 -58.6053 99.5413 -77.572 -1142.88 GPRESSAVG: 3690700 649.079 -52.0446 83.8774 -47.8637 445.437 -68.0718 89.775 -68.3821 -1146.52 ENERGY: 3690700 6345.0676 12349.4338 5011.7945 244.3484 -113431.2695 1226.6823 2.4006 0.0000 35174.6625 -53076.8799 308.1785 -88251.5424 -52891.5811 308.6415 -12201.8304 30.0604 454810.4449 -16.2479 -17.3348 SMD 3690800 -12.0167 -6.04572 -30.5346 0 0 -345.801 PRESSURE: 3690800 -11672.6 159.42 115.385 159.42 -12224.3 -32.7213 128.619 -54.3545 -13747 GPRESSURE: 3690800 606.081 315.768 51.3891 136.534 58.3441 93.9609 292.889 -99.0158 -1692.71 PRESSAVG: 3690800 629.002 -92.3336 45.0948 -92.3336 492.322 -28.4786 60.6805 -50.9997 -1108.19 GPRESSAVG: 3690800 633.384 -83.1245 39.9865 -94.7587 491.351 -20.9475 68.4017 -62.1876 -1109.32 ENERGY: 3690800 6403.9449 12285.8373 4994.9808 240.4691 -113320.5741 1114.5228 1.4020 0.0000 35205.1228 -53074.2945 308.4454 -88279.4172 -52884.6157 309.0625 -12547.9521 -342.7626 455246.8733 4.3784 5.1386 SMD 3690900 -11.6477 -6.27113 -30.6716 0 0 -298.537 PRESSURE: 3690900 -11725.5 -9.15937 205.146 -9.15937 -12142.2 -72.8756 214.431 -104.799 -13030.3 GPRESSURE: 3690900 727.033 -123.763 106.552 -33.7533 687.659 3.36767 149.186 146.286 -900.63 PRESSAVG: 3690900 653.497 -32.742 -9.75263 -32.742 364.389 -13.6023 1.57484 -40.988 -1020.94 GPRESSAVG: 3690900 654.247 -40.4542 -7.55316 -25.5704 361.848 -13.5951 2.98962 -41.3055 -1022.42 ENERGY: 3690900 6364.6089 12220.2711 5082.4687 251.4192 -113453.0398 1232.3728 1.9341 0.0000 35242.4044 -53057.5606 308.7720 -88299.9650 -52872.7411 310.0264 -12299.3458 171.3540 453970.5166 -1.0169 -2.1082 SMD 3691000 -12.2498 -5.91825 -30.4466 0 0 -377.07 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3691000 -11488.6 -15.0395 206.637 -15.0395 -12195.1 -238.913 216.42 -270.02 -13474.3 GPRESSURE: 3691000 1026.14 -26.8101 -143.376 -35.4981 172.528 -109.399 83.1968 -134.396 -1087.54 PRESSAVG: 3691000 659.687 27.3942 112.627 27.3942 376.06 -65.9575 124.083 -96.5161 -1086.95 GPRESSAVG: 3691000 665.037 26.6473 117.643 19.4862 365.886 -63.212 123.976 -100.966 -1077.04 TIMING: 3691000 CPU: 55818.9, 0.022984/step Wall: 55818.9, 0.022984/step, 22.7796 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3691000 6292.9296 12163.8506 5014.4230 264.1852 -113275.5978 1154.7258 1.9867 0.0000 35256.6063 -53126.8908 308.8965 -88383.4970 -52940.3409 309.4075 -12385.9612 37.0432 454841.4242 -17.0691 -15.3734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3691000 WRITING COORDINATES TO DCD FILE AT STEP 3691000 WRITING COORDINATES TO RESTART FILE AT STEP 3691000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3691000 FINISHED WRITING RESTART VELOCITIES SMD 3691100 -11.8403 -6.14978 -30.6294 0 0 -313.923 PRESSURE: 3691100 -11571.8 -162.568 352.474 -162.568 -12054.9 172.315 355.352 145.292 -13605.3 GPRESSURE: 3691100 716.927 -199.218 101.998 -176.971 173.531 190.188 267.983 73.578 -1411.5 PRESSAVG: 3691100 712.205 -129.856 90.7126 -129.856 425.45 -80.2239 96.6862 -112.593 -1129.34 GPRESSAVG: 3691100 701.952 -125.324 91.5654 -121.503 430.444 -98.2251 96.6962 -103.015 -1137.86 ENERGY: 3691100 6399.9460 12266.4049 5046.7892 267.0067 -113665.1890 1201.9867 1.8252 0.0000 35318.1770 -53163.0533 309.4359 -88481.2302 -52966.8930 308.9881 -12410.6608 -173.6802 454793.5213 2.7730 -1.8203 SMD 3691200 -11.8009 -6.05358 -30.7192 0 0 -283.063 PRESSURE: 3691200 -11280.7 -265.754 -55.11 -265.754 -11578 -1.95697 -46.1023 -22.8191 -12856.3 GPRESSURE: 3691200 879.61 -173.611 -15.2541 -408.568 542.46 -71.1222 118.312 128.674 -595.444 PRESSAVG: 3691200 741.831 -142.095 91.8724 -142.095 326.448 -76.526 96.6661 -97.8396 -1092.22 GPRESSAVG: 3691200 728.572 -148.437 94.4385 -133.559 340.342 -64.3501 101.156 -110.454 -1088.87 ENERGY: 3691200 6295.9087 12313.0587 4996.0764 270.7676 -113243.7947 1088.0004 2.2063 0.0000 35108.3340 -53169.4426 307.5974 -88277.7766 -52991.9303 308.0926 -11904.9684 275.5423 455365.2133 -7.9796 -6.6523 LDB: ============= START OF LOAD BALANCING ============== 55831.2 LDB: ============== END OF LOAD BALANCING =============== 55831.2 SMD 3691300 -11.9528 -6.23318 -30.202 0 0 -463.068 PRESSURE: 3691300 -11804.4 33.3738 19.7067 33.3738 -12022.7 -97.3804 35.246 -114.914 -13090 GPRESSURE: 3691300 421.874 117.319 208.645 181.295 21.4757 -218.492 105.581 -179.046 -1013.76 PRESSAVG: 3691300 770.107 -68.1412 147.794 -68.1412 346.144 -56.5536 159.737 -78.5167 -1202.02 GPRESSAVG: 3691300 776.302 -59.0745 147.358 -79.9604 332.102 -59.8139 148.012 -76.9882 -1192.51 ENERGY: 3691300 6293.1452 12270.1959 5026.7411 252.2197 -113391.9414 1120.4908 2.6108 0.0000 35226.4511 -53200.0867 308.6323 -88426.5378 -53011.0249 307.7024 -12305.6895 -190.1381 455335.4479 -28.5895 -28.0349 LDB: ============= START OF LOAD BALANCING ============== 55833.5 LDB: TIME 55833.5 LOAD: AVG 1.51235 MAX 1.54408 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22726 LDB: TIME 55833.5 LOAD: AVG 1.51235 MAX 1.54408 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22726 LDB: ============== END OF LOAD BALANCING =============== 55833.5 SMD 3691400 -12.1939 -5.87215 -30.5737 0 0 -334.312 PRESSURE: 3691400 -11919.1 79.053 -241.106 79.053 -12270.9 -206.259 -222.641 -232.325 -13659 GPRESSURE: 3691400 229.955 70.2005 -147.181 70.9908 -85.2274 -245.045 -158.098 -81.706 -1561.96 PRESSAVG: 3691400 797.336 79.1453 142.193 79.1453 316.855 -114.472 158.527 -137.342 -994.827 GPRESSAVG: 3691400 795.703 74.666 137.297 80.1093 318.367 -118.556 169.223 -126.018 -1002.16 ENERGY: 3691400 6411.9934 12206.0161 5062.5831 252.1867 -113353.7569 971.0125 4.0999 0.0000 35423.1983 -53022.6670 310.3560 -88445.8653 -52837.3222 309.3826 -12616.3120 -472.4112 455273.3629 39.7882 37.3046 SMD 3691500 -12.0862 -5.83342 -31.181 0 0 -123.677 PRESSURE: 3691500 -10758.2 -139.757 178.062 -139.757 -11627.4 -417.587 195.704 -448.969 -12909.3 GPRESSURE: 3691500 1143.83 77.929 -22.2417 -158.847 520.399 -328.18 112.36 -234.502 -808.034 PRESSAVG: 3691500 830.837 52.5823 120.06 52.5823 234.717 -134.191 137.518 -161.094 -1108.32 GPRESSAVG: 3691500 828.198 55.3567 117.409 44.6919 243.455 -127.046 135.188 -164.187 -1108.85 ENERGY: 3691500 6391.6847 12362.0985 5029.9566 239.0572 -113486.8264 1298.6191 3.4747 0.0000 35139.0555 -53022.8801 307.8665 -88161.9356 -52838.7619 308.8943 -11764.9731 285.3981 455142.5921 -14.2570 -12.3978 SMD 3691600 -12.1426 -5.61895 -30.9867 0 0 -191.503 PRESSURE: 3691600 -11859.2 -8.58721 229.367 -8.58721 -12158.7 -122.335 246.734 -157.282 -13640.1 GPRESSURE: 3691600 431.317 -84.15 238.539 58.4912 122.493 -149.642 194.004 -38.1082 -1351.33 PRESSAVG: 3691600 867.181 106.92 162.026 106.92 143.884 -52.78 181.56 -86.7513 -997.87 GPRESSAVG: 3691600 871.883 106.527 170.492 117.545 143.712 -54.0651 182.651 -88.1055 -1000.62 ENERGY: 3691600 6381.5858 12329.3405 4992.5582 236.0994 -113380.3896 1202.1866 4.1620 0.0000 35225.8832 -53008.5740 308.6273 -88234.4571 -52818.4811 309.0586 -12552.6946 -265.8399 455079.6085 4.3984 4.9908 SMD 3691700 -12.1779 -5.94581 -30.7228 0 0 -283.533 PRESSURE: 3691700 -11270.5 47.7313 328.075 47.7313 -12108.4 11.7401 337.982 -5.06702 -13729.7 GPRESSURE: 3691700 874.246 -41.2765 31.8936 -18.9094 293.49 101.236 214.397 194.988 -1198.05 PRESSAVG: 3691700 722.275 44.2618 219.555 44.2618 312.972 18.9551 231.053 -7.94816 -944.461 GPRESSAVG: 3691700 727.562 41.9311 214.21 41.5789 312.074 13.7256 229.484 -8.6184 -945.532 ENERGY: 3691700 6424.4691 12263.0682 5065.5692 252.2380 -113359.1145 1253.4219 2.3527 0.0000 35092.9832 -53005.0122 307.4629 -88097.9954 -52815.3613 309.5911 -12369.5500 -10.1049 454459.4674 30.2619 31.3680 SMD 3691800 -12.1988 -5.93246 -30.9343 0 0 -210.43 PRESSURE: 3691800 -11201.5 -120.772 368.445 -120.772 -12148.1 -424.041 373.354 -440.055 -13562 GPRESSURE: 3691800 823.285 -42.1756 149.129 25.7729 211.771 -402.037 264.681 -240.567 -1392.56 PRESSAVG: 3691800 840.517 -21.6715 183.944 -21.6715 295.197 -26.998 192.282 -37.6489 -1114.63 GPRESSAVG: 3691800 837.03 -13.6395 181.328 -15.2184 291.24 -21.1064 193.981 -39.8581 -1110.17 ENERGY: 3691800 6358.1031 12273.5206 5027.6321 251.2340 -113193.6272 1139.3517 1.6446 0.0000 35163.6641 -52978.4769 308.0822 -88142.1410 -52792.3432 309.3057 -12303.8515 -119.1678 455213.2657 7.0295 6.0333 SMD 3691900 -12.343 -5.9722 -30.765 0 0 -269.581 PRESSURE: 3691900 -11329.4 -44.8019 329.31 -44.8019 -12144.8 5.30999 338.367 -10.2308 -12969.8 GPRESSURE: 3691900 907.178 -128.27 272.122 -28.6978 280.277 -68.1407 7.50557 105.257 -967.958 PRESSAVG: 3691900 715.44 48.7896 153.428 48.7896 330.219 -53.2745 161.266 -70.2769 -993.704 GPRESSAVG: 3691900 715.904 42.1274 158.393 47.3061 324.443 -63.1159 154.869 -65.5322 -989.472 ENERGY: 3691900 6266.3305 12316.0465 4954.0023 260.7462 -113372.4299 1228.0829 1.1169 0.0000 35360.4361 -52985.6686 309.8061 -88346.1047 -52790.5208 309.2555 -12147.9692 73.1655 454529.5373 17.3187 16.9584 SMD 3692000 -12.4003 -5.95592 -30.5938 0 0 -329.399 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3692000 -11280.7 -50.5775 -77.6002 -50.5775 -11496 -69.1746 -75.9204 -81.3247 -12928.6 GPRESSURE: 3692000 971.187 175.18 -89.088 45.4268 815.454 80.5703 6.47181 9.95731 -860.258 PRESSAVG: 3692000 731.882 27.7311 53.0391 27.7311 259.958 -126.895 60.5868 -140.353 -1002.95 GPRESSAVG: 3692000 725.835 21.3472 54.9536 27.5475 261.892 -120.607 69.5816 -130.968 -1005.54 TIMING: 3692000 CPU: 55842, 0.0230938/step Wall: 55842, 0.0230938/step, 22.8821 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3692000 6392.6053 12255.7047 5038.3251 248.2245 -113297.9184 1185.7292 0.3700 0.0000 35130.9304 -53046.0292 307.7954 -88176.9596 -52856.8283 308.9688 -11901.7923 308.7943 454867.7183 -3.7025 -5.9363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3692000 WRITING COORDINATES TO DCD FILE AT STEP 3692000 WRITING COORDINATES TO RESTART FILE AT STEP 3692000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3692000 FINISHED WRITING RESTART VELOCITIES SMD 3692100 -11.9299 -5.91037 -30.6896 0 0 -296.453 PRESSURE: 3692100 -12061.4 -17.4371 -10.8939 -17.4371 -12086.8 -248.153 -1.57267 -249.518 -13051.4 GPRESSURE: 3692100 548.869 160.823 103.89 46.7558 270.007 -66.1137 -91.479 -25.0978 -966.35 PRESSAVG: 3692100 694.279 4.14798 102.994 4.14798 318.153 -21.9244 107.945 -31.5858 -977.597 GPRESSAVG: 3692100 701.745 9.41687 95.8218 9.42324 326.923 -13.792 111.426 -42.9534 -982.347 ENERGY: 3692100 6354.1984 12140.3584 5005.1910 247.2468 -113462.7258 1157.6265 0.3933 0.0000 35547.2444 -53010.4669 311.4428 -88557.7113 -52821.8448 309.8450 -12399.8651 -49.1580 455396.1791 11.6118 15.4404 SMD 3692200 -12.1528 -6.01104 -30.9867 0 0 -193.615 PRESSURE: 3692200 -11922.4 -73.4583 -122.572 -73.4583 -11788 -396.564 -117.286 -401.396 -12997.3 GPRESSURE: 3692200 384.109 61.6301 8.67717 63.8667 264.622 -144.571 -106.16 -160.146 -1234.49 PRESSAVG: 3692200 730.17 -8.38017 85.7484 -8.38017 412.06 -86.772 93.9338 -92.1902 -1054.55 GPRESSAVG: 3692200 731.057 -15.7093 103.492 -14.4511 401.644 -97.8603 88.1488 -86.6552 -1051.93 ENERGY: 3692200 6393.5040 12237.0934 5062.6852 247.1709 -113309.2373 1146.8344 0.7190 0.0000 35198.8788 -53022.3517 308.3907 -88221.2305 -52838.5869 309.2523 -12235.8799 -195.2530 455398.9846 29.2273 26.9226 SMD 3692300 -11.9419 -5.98958 -31.2151 0 0 -114.611 PRESSURE: 3692300 -11841 -285.064 302.361 -285.064 -11908.9 -39.0355 309.847 -43.1446 -13296.8 GPRESSURE: 3692300 717.357 -148.591 183.513 -52.4275 94.864 124.215 207.289 116.896 -1020.77 PRESSAVG: 3692300 642.359 -52.9903 -21.4512 -52.9903 386.652 -30.6284 -16.9068 -33.3694 -988.036 GPRESSAVG: 3692300 642.716 -45.3487 -34.2182 -51.9386 395.907 -35.8465 -23.8233 -39.2898 -991.051 ENERGY: 3692300 6433.1637 12174.8156 5008.3644 251.8817 -113368.4848 1126.3788 0.5798 0.0000 35324.6318 -53048.6690 309.4925 -88373.3009 -52864.7131 308.5882 -12348.8828 -69.5155 455827.6809 13.6582 15.8572 SMD 3692400 -11.9739 -5.71741 -30.7031 0 0 -292.823 PRESSURE: 3692400 -11082.1 295.112 -167.027 295.112 -11418.8 131.73 -155.747 121.368 -13269.7 GPRESSURE: 3692400 1024.22 82.7143 -0.461633 97.0366 772.179 44.9884 126.219 -5.12581 -1093.41 PRESSAVG: 3692400 677.177 15.5021 122.451 15.5021 334.773 19.6113 133.316 9.94295 -1063.28 GPRESSAVG: 3692400 673.464 10.778 125.464 11.2479 334.824 23.5979 140.974 18.5177 -1061.24 ENERGY: 3692400 6336.0079 12197.4312 5023.5821 241.4036 -113489.6909 1424.3768 0.9051 0.0000 35229.6396 -53036.3445 308.6602 -88265.9841 -52851.9592 309.4198 -11923.5119 234.3294 454339.5397 -17.1087 -17.6500 SMD 3692500 -12.253 -6.13459 -30.8965 0 0 -225.987 PRESSURE: 3692500 -11475.4 -180.201 102.478 -180.201 -11897.3 -37.2894 108.836 -48.1753 -12423.6 GPRESSURE: 3692500 889.777 -118.608 104.203 -196.497 500.783 -82.8886 -122.812 6.96041 -520.556 PRESSAVG: 3692500 756.485 -98.0284 97.656 -98.0284 353.37 22.1129 109.067 13.414 -1082.12 GPRESSAVG: 3692500 762.138 -86.3547 92.6831 -94.2859 346.506 27.5065 110.393 5.92904 -1083.19 ENERGY: 3692500 6358.8467 12245.4763 5012.2878 229.6637 -113702.5068 1386.5589 1.2698 0.0000 35327.3174 -53141.0861 309.5160 -88468.4035 -52958.2187 309.4468 -11932.0884 290.0014 454578.0065 9.2460 8.4833 SMD 3692600 -12.4877 -6.12747 -31.7476 0 -0 69.3363 PRESSURE: 3692600 -11920.7 63.0281 -28.3337 63.0281 -12140.4 107.016 -26.6637 93.762 -13480.9 GPRESSURE: 3692600 492.486 -142.547 37.9452 -220.308 71.8757 120.415 -287.625 73.0194 -1251.23 PRESSAVG: 3692600 616.028 -6.92899 110.648 -6.92899 405.171 3.40346 113.004 -5.62286 -954.228 GPRESSAVG: 3692600 605.89 -8.79158 110.066 -10.7432 410.502 -2.26087 106.766 -16.7556 -945.685 ENERGY: 3692600 6438.8267 12128.5207 4990.1348 252.2254 -113255.0998 1062.7948 0.8377 0.0000 35238.4059 -53143.3537 308.7370 -88381.7596 -52960.0073 309.2016 -12514.0135 -228.9573 454647.1130 22.3234 23.5691 SMD 3692700 -12.6284 -6.3212 -31.603 0 -0 18.7454 PRESSURE: 3692700 -11714.7 265.332 92.7924 265.332 -11963.5 29.9984 102.539 13.3635 -13657.4 GPRESSURE: 3692700 677.674 -1.67842 -40.5532 -13.0254 364.591 -59.1303 61.5724 -90.2598 -1396.33 PRESSAVG: 3692700 694.962 -78.2785 53.871 -78.2785 422.13 -24.323 58.5344 -40.7173 -1097.06 GPRESSAVG: 3692700 694.703 -77.0392 53.8016 -69.8654 415.242 -3.97969 62.704 -36.4639 -1096.56 ENERGY: 3692700 6435.8703 12291.0226 5010.8925 233.9093 -113194.8860 972.6699 1.0218 0.0000 35177.9000 -53071.5996 308.2069 -88249.4996 -52888.0838 309.5391 -12445.1922 -118.0209 455121.9851 6.6765 4.4604 SMD 3692800 -12.6643 -6.01692 -31.4299 0 0 -41.7374 PRESSURE: 3692800 -11533.4 281.731 270.565 281.731 -11416.1 -172.038 278.222 -195.48 -13655.1 GPRESSURE: 3692800 543.928 310.296 272.619 330.563 624.367 -105.235 364.31 -135.192 -1238.21 PRESSAVG: 3692800 531.269 -50.3995 87.6423 -50.3995 459.936 -22.0917 97.4259 -42.4665 -1094 GPRESSAVG: 3692800 531.864 -60.1035 92.9521 -49.262 461.973 -33.9921 94.8796 -33.9314 -1098.94 ENERGY: 3692800 6375.2818 12226.5979 4998.7127 250.2697 -113454.2530 1235.3332 1.8697 0.0000 35344.2033 -53021.9846 309.6639 -88366.1880 -52844.7317 309.6829 -12201.4982 -23.3047 454486.7200 -34.2651 -35.0330 SMD 3692900 -12.557 -6.05927 -31.6363 0 -0 29.6484 PRESSURE: 3692900 -11643.8 8.24512 70.6466 8.24512 -11871.9 151.899 81.9184 123.52 -13267.1 GPRESSURE: 3692900 508.481 250.97 129.143 -95.2695 148.808 248.149 224.836 -27.4552 -1040.09 PRESSAVG: 3692900 637.015 103.551 162.065 103.551 527.289 6.37823 172.806 -18.5909 -1147.05 GPRESSAVG: 3692900 643.585 107.696 162.41 100.31 532.606 7.35953 160.619 -12.5071 -1151.69 ENERGY: 3692900 6468.1372 12209.9466 5030.9921 241.8562 -113666.5886 1194.8674 2.6220 0.0000 35458.8605 -53059.3067 310.6685 -88518.1672 -52873.3222 309.5474 -12260.9280 -127.5988 454058.6204 5.7502 8.1681 SMD 3693000 -12.1731 -6.39279 -31.413 0 0 -48.2911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3693000 -11412.2 -101.067 15.3427 -101.067 -11845.7 149.71 20.0845 124.996 -13509.5 GPRESSURE: 3693000 688.807 142.149 156.475 -57.1745 479.34 263.486 5.07052 -40.5381 -1121.23 PRESSAVG: 3693000 545.994 83.1278 122.251 83.1278 516.478 79.2461 130.185 50.2447 -1090.92 GPRESSAVG: 3693000 544.797 83.3775 124.535 80.4116 519.538 79.0643 134.604 46.1139 -1086.99 TIMING: 3693000 CPU: 55865, 0.0229841/step Wall: 55865, 0.0229841/step, 22.767 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3693000 6308.3762 12241.7639 5047.2408 227.2895 -113226.0304 1118.2496 1.5452 0.0000 35325.7277 -52955.8375 309.5021 -88281.5651 -52773.3421 309.9954 -12255.7803 15.6378 455003.4199 -9.4818 -7.5515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3693000 WRITING COORDINATES TO DCD FILE AT STEP 3693000 WRITING COORDINATES TO RESTART FILE AT STEP 3693000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3693000 FINISHED WRITING RESTART VELOCITIES SMD 3693100 -12.4663 -6.5751 -31.2055 0 0 -120.719 PRESSURE: 3693100 -11930.1 250.823 131.655 250.823 -12559.3 -90.494 142.49 -108.127 -13361.6 GPRESSURE: 3693100 112.486 355.07 398.303 314.005 -151.122 -61.351 99.3384 -170.699 -1138.32 PRESSAVG: 3693100 735.853 16.3053 103.928 16.3053 296.754 8.21081 114.15 -12.6606 -1042.73 GPRESSAVG: 3693100 734.191 10.6684 88.3906 19.0388 298.025 -1.39913 118.331 -18.0908 -1044.65 ENERGY: 3693100 6356.6593 12369.1387 5045.7170 226.0188 -113374.0463 1220.9591 1.1443 0.0000 35175.3984 -52979.0106 308.1850 -88154.4090 -52799.3225 309.2639 -12616.9708 -392.3185 455111.5293 -3.3733 -4.1445 SMD 3693200 -12.4563 -6.32309 -31.6057 0 -0 17.9513 PRESSURE: 3693200 -11192 -154.012 145.374 -154.012 -11999.4 -288.163 155.533 -300.78 -12954.1 GPRESSURE: 3693200 1106.93 12.8933 91.5658 -119.024 278.44 3.06883 -0.579357 -104.42 -835.507 PRESSAVG: 3693200 736.976 127.77 96.4 127.77 347.156 -16.0171 108.27 -30.4431 -1128.1 GPRESSAVG: 3693200 734.324 131.265 103.684 114.651 340.242 3.26382 116.171 -35.8159 -1126.98 ENERGY: 3693200 6411.5886 12304.6183 4990.9983 231.2238 -113673.5588 1327.7681 1.0344 0.0000 35460.0903 -52946.2369 310.6793 -88406.3273 -52758.8616 309.7343 -12048.5164 183.2873 453974.6549 -14.6569 -17.4698 SMD 3693300 -12.3787 -6.06757 -31.3163 0 0 -82.9173 PRESSURE: 3693300 -12303.5 -10.4793 290.803 -10.4793 -11938.2 -114.288 307.194 -122.288 -13150.6 GPRESSURE: 3693300 315.172 -34.2542 139.522 140.699 506.59 -1.39742 169.721 -101.637 -1112.44 PRESSAVG: 3693300 718.184 -9.11388 109.788 -9.11388 392.63 -93.0069 123.746 -106.166 -1079.61 GPRESSAVG: 3693300 720.591 -3.35247 113.536 -5.41762 394.806 -96.8697 111.443 -101.782 -1082.93 ENERGY: 3693300 6299.2103 12268.9298 5001.7766 241.3020 -113217.1454 1139.7852 1.5270 0.0000 35219.3965 -53045.2179 308.5704 -88264.6144 -52856.4079 309.3537 -12464.0729 -96.8925 454842.8175 10.4010 10.8217 SMD 3693400 -12.4407 -6.1601 -31.3569 0 0 -69.1775 PRESSURE: 3693400 -11117.4 -17.9757 296.716 -17.9757 -11726.7 -25.2892 302.099 -37.4758 -13314.4 GPRESSURE: 3693400 1058.45 -78.489 17.7426 -42.9151 884.32 -17.6849 195.52 -9.1348 -952.886 PRESSAVG: 3693400 707.472 -29.9161 57.8365 -29.9161 389.947 -31.4488 69.39 -39.7279 -1132.5 GPRESSAVG: 3693400 711.052 -40.5669 50.3201 -24.6212 387.984 -38.0248 82.2967 -40.0171 -1128.23 ENERGY: 3693400 6350.7854 12309.5083 5065.9793 240.0001 -113502.8853 1379.8459 2.1540 0.0000 35110.7433 -53043.8690 307.6185 -88154.6124 -52858.7647 309.0994 -12052.8385 329.9617 454274.3644 -11.6934 -9.7328 SMD 3693500 -11.9858 -6.39724 -31.265 0 0 -101.43 PRESSURE: 3693500 -11298.2 131.022 -91.5002 131.022 -12337.3 -558.739 -85.296 -565.461 -13197.5 GPRESSURE: 3693500 973.298 -34.6543 -70.481 -13.426 43.921 -390.786 -36.3054 -259.457 -1006.56 PRESSAVG: 3693500 793.812 -35.3306 43.2162 -35.3306 261.791 -52.5954 48.6362 -60.5977 -1015.54 GPRESSAVG: 3693500 791.872 -38.7959 42.6 -33.2218 268.361 -56.2645 50.7701 -62.3739 -1023.83 ENERGY: 3693500 6376.0804 12196.2863 5090.9118 234.2524 -113481.4113 1171.3199 2.0806 0.0000 35457.9301 -52952.5497 310.6603 -88410.4797 -52765.1505 308.9709 -12277.6866 3.5532 455839.8606 13.3552 12.1329 SMD 3693600 -11.9626 -6.48151 -30.9881 0 0 -197.983 PRESSURE: 3693600 -11431.3 62.5315 236.133 62.5315 -12306.2 28.3159 249.522 19.8319 -13307.1 GPRESSURE: 3693600 759.366 -90.4793 292.52 62.2869 290.901 129.531 217.738 21.1087 -1079.87 PRESSAVG: 3693600 707.481 -44.9537 67.1742 -44.9537 363.704 1.13952 78.9429 -7.87369 -1071.59 GPRESSAVG: 3693600 712.414 -41.8497 78.3409 -42.5367 351.531 6.37348 80.7674 -7.5906 -1063.41 ENERGY: 3693600 6457.2059 12332.5074 5042.3086 250.0061 -113379.2803 1238.2397 1.5144 0.0000 35161.4350 -52896.0632 308.0626 -88057.4981 -52713.9909 309.8034 -12348.2167 -9.8668 456041.4565 -0.1334 0.1773 SMD 3693700 -11.9577 -6.27855 -31.4782 0 0 -28.0635 PRESSURE: 3693700 -11192 74.8067 107.696 74.8067 -12301.9 -130.049 121.882 -147.613 -13074 GPRESSURE: 3693700 707.68 -72.1664 197.505 53.6534 53.3757 -102.974 92.5547 -52.1087 -996.558 PRESSAVG: 3693700 662.525 -6.77148 90.485 -6.77148 338.8 53.2677 104.739 38.8027 -1044.01 GPRESSAVG: 3693700 654.185 3.3849 86.9518 -11.4005 335.868 43.5602 87.9227 47.6045 -1049.27 ENERGY: 3693700 6479.6180 12289.5453 5043.8513 246.1897 -113232.1490 1163.6365 1.6847 0.0000 35134.9107 -52872.7128 307.8302 -88007.6234 -52687.1196 309.2674 -12189.3177 -78.5007 456506.7318 -14.2289 -19.7397 SMD 3693800 -11.8782 -6.00746 -31.5209 0 0 -13.5981 PRESSURE: 3693800 -11828.7 223.425 -31.7951 223.425 -11873.7 -0.57293 -22.286 -13.7565 -13267.7 GPRESSURE: 3693800 224.128 77.7685 122.395 14.6221 45.0988 193.485 -52.9576 -45.6788 -1261.96 PRESSAVG: 3693800 657.061 -23.5098 39.3007 -23.5098 424.831 29.3114 51.2504 17.1092 -1022.24 GPRESSAVG: 3693800 652.552 -28.9989 37.3688 -20.2688 424.309 38.2777 52.0296 24.7687 -1015.18 ENERGY: 3693800 6356.1961 12222.4063 4969.5025 261.5713 -113267.4745 1064.3644 1.0476 0.0000 35399.5826 -52992.8037 310.1491 -88392.3863 -52800.2240 309.7117 -12323.3683 -330.9120 456442.5855 19.8851 20.5612 SMD 3693900 -12.2281 -6.06599 -31.1496 0 0 -142.907 PRESSURE: 3693900 -11347.6 -63.2492 305.76 -63.2492 -11461.9 -479.688 317.914 -485.325 -12948.5 GPRESSURE: 3693900 988.506 -36.8117 292.211 -137.772 320.872 -366.951 389.356 -483.338 -722.544 PRESSAVG: 3693900 573.396 56.7295 27.376 56.7295 440.157 36.8588 37.33 26.0519 -1013.76 GPRESSAVG: 3693900 583.13 53.8984 15.7596 54.1157 445.125 33.5331 34.1045 15.3398 -1017.51 ENERGY: 3693900 6367.1500 12278.4351 4981.9714 255.1167 -113532.7206 1211.2451 1.2201 0.0000 35363.5568 -53074.0256 309.8335 -88437.5824 -52885.4668 310.0324 -11919.3212 195.6111 455003.4627 -0.0706 3.5821 SMD 3694000 -12.4097 -6.0521 -31.1612 0 0 -139.249 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3694000 -11605.3 97.3905 10.7886 97.3905 -11233.5 200.305 17.4266 183.71 -12774.7 GPRESSURE: 3694000 781.745 164.329 -81.5482 155.177 722.016 162.049 198.925 185.087 -698.962 PRESSAVG: 3694000 682.306 56.5408 30.1823 56.5408 461.297 20.0549 40.602 6.2232 -1173.58 GPRESSAVG: 3694000 685.549 62.6428 44.8753 62.0919 465.992 21.0976 47.4323 -12.2729 -1171.56 TIMING: 3694000 CPU: 55887.9, 0.022916/step Wall: 55887.9, 0.022916/step, 22.6932 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3694000 6314.0919 12308.4330 5047.1310 247.7798 -113454.0283 1220.3681 1.9874 0.0000 35290.3284 -53023.9086 309.1919 -88314.2370 -52833.7072 308.9051 -11871.1675 268.2665 455782.5442 -9.9924 -6.6720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3694000 WRITING COORDINATES TO DCD FILE AT STEP 3694000 WRITING COORDINATES TO RESTART FILE AT STEP 3694000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3694000 FINISHED WRITING RESTART VELOCITIES SMD 3694100 -12.0547 -5.99555 -31.5493 0 0 -4.7524 PRESSURE: 3694100 -11716.6 109.006 135.266 109.006 -11450.2 -436.297 141.039 -453.443 -13001.2 GPRESSURE: 3694100 774.558 72.5088 81.0022 226.25 573.441 -442.922 296.756 -178.308 -970.31 PRESSAVG: 3694100 653.569 53.7773 76.489 53.7773 481.204 2.19389 83.018 -12.2002 -1118.2 GPRESSAVG: 3694100 657.777 52.7488 73.8728 44.3157 473.007 0.907375 86.9289 7.56937 -1115.89 ENERGY: 3694100 6346.7127 12198.5393 5030.0517 252.7664 -113804.2749 1566.5662 2.2326 0.0000 35448.7904 -52958.6155 310.5803 -88407.4060 -52773.3606 309.8868 -12055.9997 125.8962 454661.6086 5.5257 4.9655 SMD 3694200 -11.8144 -5.9077 -31.7771 0 -0 74.0292 PRESSURE: 3694200 -11701.4 95.5625 138.003 95.5625 -12428.1 102.967 149.717 83.9675 -13365 GPRESSURE: 3694200 502.081 259.179 7.35281 -1.89868 185.443 136.153 205.859 -26.76 -1137.26 PRESSAVG: 3694200 621.035 93.4714 41.2039 93.4714 411.459 -3.22413 50.1088 -23.5813 -1002.84 GPRESSAVG: 3694200 613.1 97.3548 50.515 99.1261 419.91 -1.55425 56.6959 -24.7649 -997.268 ENERGY: 3694200 6442.8393 12168.4194 5047.2339 246.9695 -113083.2338 1041.9956 2.5533 0.0000 35142.1331 -52991.0895 307.8935 -88133.2226 -52808.5771 309.0210 -12498.1513 -149.9138 456025.8708 9.8846 11.9139 SMD 3694300 -12.1324 -6.11272 -31.4101 0 0 -53.8276 PRESSURE: 3694300 -12242.5 -27.6203 249.517 -27.6203 -12580.9 -79.3326 258.612 -100.398 -13674.7 GPRESSURE: 3694300 535.412 -14.2023 183.059 -159.917 -82.1478 -153.616 234.953 -264.546 -1162.4 PRESSAVG: 3694300 682.387 5.02537 202.258 5.02537 426.056 -6.07595 212.797 -23.4049 -1134.6 GPRESSAVG: 3694300 675.064 5.13806 184.667 1.24665 425.768 1.60665 212.233 -34.8806 -1138.57 ENERGY: 3694300 6516.4029 12253.0174 5031.6123 241.6705 -113430.3835 1129.5515 4.3777 0.0000 35265.7171 -52988.0342 308.9763 -88253.7513 -52799.2922 308.8397 -12832.7297 -236.3778 454993.8416 -8.7175 -12.5781 SMD 3694400 -12.1147 -5.82214 -31.3088 0 0 -89.3402 PRESSURE: 3694400 -11467.3 -371.562 288.597 -371.562 -11533.5 175.574 292.846 163.875 -13624.2 GPRESSURE: 3694400 928.188 -232.48 -11.6433 -269.983 269.503 141.617 311.745 236.051 -1261.34 PRESSAVG: 3694400 630.067 -12.6093 -2.72528 -12.6093 402.228 107.027 4.41034 90.4791 -1028.81 GPRESSAVG: 3694400 635.391 -22.3611 -1.25542 -0.690279 389.86 86.8527 -2.1525 95.627 -1031.91 ENERGY: 3694400 6328.4547 12347.4612 4996.0300 258.3520 -113371.3233 1186.2998 1.7113 0.0000 35356.5912 -52896.4231 309.7725 -88253.0143 -52709.6425 309.4080 -12208.3420 -21.2177 455522.4963 1.1620 -2.2186 SMD 3694500 -11.6512 -6.10682 -31.3976 0 0 -58.8611 PRESSURE: 3694500 -11489.1 -112.222 -126.423 -112.222 -11713.9 4.82678 -126.039 3.24826 -13031.8 GPRESSURE: 3694500 834.761 62.701 3.56741 -167.26 270.655 44.9924 -67.8397 8.98121 -957.435 PRESSAVG: 3694500 693.783 -26.3738 141.066 -26.3738 320.921 150.127 142.048 141.423 -1074.22 GPRESSAVG: 3694500 692.844 -20.9934 142.277 -38.2635 318.553 163.77 144.27 140.89 -1072.37 ENERGY: 3694500 6447.6444 12234.7612 4929.9022 255.3575 -113498.1012 1323.5465 2.2260 0.0000 35441.7899 -52862.8736 310.5189 -88304.6634 -52678.4770 310.2230 -12078.2705 49.3272 454562.4165 -19.8384 -20.3257 SMD 3694600 -11.7086 -5.64134 -31.497 0 0 -24.6581 PRESSURE: 3694600 -11444.6 38.4508 -313.651 38.4508 -11687.3 493.103 -317.519 492.104 -13453.7 GPRESSURE: 3694600 666.926 170.456 -19.0189 152.062 323.197 13.553 -122.175 88.8672 -1276.36 PRESSAVG: 3694600 608.523 -103.408 115.263 -103.408 322.846 122.278 111.777 118.961 -966.449 GPRESSAVG: 3694600 607.938 -99.7743 117.758 -101.544 340.404 115.745 108.951 115.831 -978.908 ENERGY: 3694600 6444.9100 12384.2786 4985.6517 268.1178 -113273.4327 1086.8933 0.4945 0.0000 35228.6917 -52874.3951 308.6519 -88103.0868 -52692.5192 309.9426 -12195.2028 -95.4128 456033.1468 -11.6933 -10.1886 SMD 3694700 -11.754 -5.99777 -31.6116 0 -0 14.8033 PRESSURE: 3694700 -11641.6 47.9479 -17.4897 47.9479 -11642.9 7.69851 -17.4686 -12.6397 -13065 GPRESSURE: 3694700 478.205 -114.693 -80.4713 70.6998 412.335 49.287 92.4888 -80.9092 -1089.66 PRESSAVG: 3694700 681.235 9.21395 93.8747 9.21395 278.67 127.31 93.1514 116.825 -967.85 GPRESSAVG: 3694700 684.508 2.12512 90.7548 12.0318 272.783 134.094 76.9839 122.66 -960.325 ENERGY: 3694700 6422.7235 12267.7287 4980.8480 248.8200 -113108.8948 1180.7375 1.0603 0.0000 35055.2754 -52951.7015 307.1325 -88006.9768 -52764.2889 309.4812 -12116.5093 -66.3743 457088.9102 -2.6479 -1.0113 SMD 3694800 -11.4946 -5.48267 -31.6979 0 -0 44.4207 PRESSURE: 3694800 -12316.5 131.843 165.359 131.843 -12015.6 -99.6716 169.041 -118.745 -12734.7 GPRESSURE: 3694800 281.13 7.23308 -50.8704 158.665 142.52 -92.904 -8.3012 13.1188 -834.27 PRESSAVG: 3694800 664.312 -31.5779 -61.1477 -31.5779 278.338 108.168 -60.2577 86.0012 -1002.58 GPRESSAVG: 3694800 675.679 -28.9604 -60.9486 -31.7155 277.223 103.912 -52.1834 91.3939 -1003.04 ENERGY: 3694800 6366.0744 12254.8940 4987.7687 259.2572 -113287.0559 1156.3884 1.5242 0.0000 35392.0615 -52869.0874 310.0832 -88261.1490 -52682.8831 309.5191 -12355.6025 -136.8734 457033.2976 -19.9764 -16.7116 SMD 3694900 -11.606 -5.87877 -31.5922 0 -0 7.35063 PRESSURE: 3694900 -11773.3 -293.3 134.783 -293.3 -12103.7 -236.9 144.538 -254.804 -12885.3 GPRESSURE: 3694900 558.009 -234.343 86.2867 -177.08 149.99 40.163 -2.16451 -76.7805 -927.323 PRESSAVG: 3694900 723.16 -77.0702 -43.9066 -77.0702 268.021 20.5055 -35.6508 0.648743 -956.712 GPRESSAVG: 3694900 716.556 -85.2242 -42.057 -77.7919 265.519 22.4835 -24.9913 3.62874 -952.157 ENERGY: 3694900 6443.4263 12150.9069 5039.2841 256.9660 -113166.3719 1178.4187 1.2769 0.0000 35172.2743 -52923.8187 308.1576 -88096.0930 -52734.1656 309.2925 -12254.0781 -73.1083 456619.4646 11.4897 9.9725 SMD 3695000 -11.7124 -5.87725 -31.5917 0 -0 6.85119 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3695000 -12303.9 -395.555 -137.012 -395.555 -12291.3 338.082 -131.559 315.684 -13447.5 GPRESSURE: 3695000 442.397 -320.839 -132.929 -219.405 189.349 405.253 -147.072 183.103 -1137.88 PRESSAVG: 3695000 726.41 -76.2445 26.8116 -76.2445 172.069 50.0581 34.3172 32.4576 -958.135 GPRESSAVG: 3695000 713.064 -55.9017 24.0815 -63.4483 182.073 51.4754 41.9167 20.4765 -959.501 TIMING: 3695000 CPU: 55910.9, 0.0229461/step Wall: 55910.9, 0.0229461/step, 22.7167 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3695000 6442.2337 12251.2050 4997.5129 255.4729 -113249.7168 1187.2609 1.0930 0.0000 35170.5733 -52944.3650 308.1427 -88114.9383 -52762.0400 308.8070 -12680.8725 -168.7111 456058.1785 -19.8856 -21.4548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3695000 WRITING COORDINATES TO DCD FILE AT STEP 3695000 WRITING COORDINATES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART VELOCITIES SMD 3695100 -11.7724 -5.6224 -31.4903 0 0 -28.7161 PRESSURE: 3695100 -11792.9 -277.37 231.501 -277.37 -11147.5 -166.788 230.584 -185.669 -13366.1 GPRESSURE: 3695100 907.66 -261.57 277.469 -173.833 914.864 61.6636 182.645 26.752 -804.764 PRESSAVG: 3695100 610.364 -163.01 37.9129 -163.01 386.452 82.2619 41.2723 63.9963 -986.618 GPRESSAVG: 3695100 624.33 -166.627 46.9125 -169.15 375.076 80.3514 34.6457 70.7608 -998.469 ENERGY: 3695100 6402.1429 12268.9747 4980.4880 232.1333 -113549.1268 1598.5808 1.0526 0.0000 35111.6595 -52954.0950 307.6265 -88065.7545 -52776.5245 309.7539 -12102.1591 339.2532 455837.3266 3.3990 0.3121 SMD 3695200 -12.4611 -5.19885 -31.4542 0 0 -41.6044 PRESSURE: 3695200 -11406.4 -405.822 -29.9481 -405.822 -11352.6 -238.49 -29.3405 -255.209 -13306.2 GPRESSURE: 3695200 782.831 -395.672 123.873 -189.006 620.087 -8.5428 24.4849 -192.146 -1067.54 PRESSAVG: 3695200 708.022 -35.0539 -31.0605 -35.0539 404.277 33.8697 -32.0159 16.9431 -1117.2 GPRESSAVG: 3695200 702.873 -36.8489 -38.2725 -45.4858 408.841 29.006 -32.3696 20.3753 -1113.38 ENERGY: 3695200 6265.7717 12275.6064 4964.5173 247.6605 -113228.6137 1175.7957 1.1197 0.0000 35303.7406 -52994.4018 309.3094 -88298.1424 -52807.5455 309.8537 -12021.7298 111.7942 455317.6967 -1.6353 -0.5551 LDB: ============= START OF LOAD BALANCING ============== 55923.1 LDB: ============== END OF LOAD BALANCING =============== 55923.1 SMD 3695300 -12.0429 -5.55099 -31.012 0 0 -195.572 PRESSURE: 3695300 -11534.6 -62.5642 -101.352 -62.5642 -11363.7 490.067 -96.2087 473.735 -12742.1 GPRESSURE: 3695300 662.512 -116.975 119.307 -111.043 342.642 255.704 -190.974 243.628 -803.911 PRESSAVG: 3695300 709.906 -63.5407 107.959 -63.5407 378.706 162.86 109.842 144.111 -1128.57 GPRESSAVG: 3695300 707.619 -53.6766 110.456 -63.9408 374.977 161.571 101.902 135.281 -1123.21 ENERGY: 3695300 6292.4352 12453.7358 4956.3900 234.4527 -113449.5349 1117.0265 2.0294 0.0000 35390.7473 -53002.7180 310.0717 -88393.4653 -52816.3518 309.9065 -11880.1324 67.0812 454450.6817 -13.3201 -13.5371 LDB: ============= START OF LOAD BALANCING ============== 55925.4 LDB: TIME 55925.4 LOAD: AVG 1.50769 MAX 1.54377 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22468 LDB: TIME 55925.4 LOAD: AVG 1.50769 MAX 1.54377 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22468 LDB: ============== END OF LOAD BALANCING =============== 55925.4 SMD 3695400 -11.5897 -5.39158 -31.5121 0 0 -22.2136 PRESSURE: 3695400 -11501 84.8536 -64.9005 84.8536 -12083.4 101.54 -60.6476 80.9408 -12724.2 GPRESSURE: 3695400 679.107 33.9361 51.3753 40.0595 116.264 18.6449 -18.7979 -71.278 -1040.42 PRESSAVG: 3695400 741.728 -19.4853 -8.554 -19.4853 270.683 57.1394 -3.82252 40.2797 -1009.11 GPRESSAVG: 3695400 744.306 -33.5063 -13.5845 -11.2147 282.252 55.7544 -0.549938 46.7324 -1016.46 ENERGY: 3695400 6398.4570 12312.5624 4978.3719 256.4997 -113126.2719 990.6780 1.5477 0.0000 35183.1689 -53004.9863 308.2530 -88188.1553 -52819.8640 309.5809 -12102.8773 -81.6826 454910.7054 1.0996 3.3662 SMD 3695500 -11.5634 -5.41981 -31.7362 0 -0 55.2913 PRESSURE: 3695500 -11606.8 14.0442 -214.129 14.0442 -11906.7 165.1 -204.628 155.657 -12541.1 GPRESSURE: 3695500 592.336 -152.257 -31.9577 -122.896 347.49 51.7982 -135.584 -90.098 -677.673 PRESSAVG: 3695500 702.863 104.159 -8.91174 104.159 375.901 96.3915 -1.94849 78.8245 -1091.44 GPRESSAVG: 3695500 706.894 89.8762 -0.351256 107.538 377.207 97.033 -5.62021 69.4202 -1091.31 ENERGY: 3695500 6402.9785 12255.8450 4982.8144 237.2355 -113329.2922 1244.8998 1.3929 0.0000 35189.0531 -53015.0731 308.3046 -88204.1262 -52829.5926 309.3463 -12018.2054 87.3845 454499.7965 -4.2238 -2.4045 SMD 3695600 -11.8679 -5.14344 -31.3722 0 0 -71.4954 PRESSURE: 3695600 -12026.7 -59.4581 -283.355 -59.4581 -12223.3 -111.684 -270.689 -108.627 -13395.4 GPRESSURE: 3695600 198.222 -55.9813 -90.9309 -100.024 208.907 -184.155 -47.0134 -44.6059 -1278.46 PRESSAVG: 3695600 838.647 -6.77202 -31.9049 -6.77202 321.363 -4.62744 -22.4052 -7.07893 -1130.26 GPRESSAVG: 3695600 835.181 9.76641 -35.006 -16.0973 323.194 -2.22773 -21.3531 4.44349 -1130.16 ENERGY: 3695600 6365.2819 12360.4297 5007.1181 250.2424 -113052.8676 955.1084 1.4161 0.0000 35156.6372 -52956.6337 308.0206 -88113.2709 -52766.7733 309.3315 -12548.4521 -290.4438 455095.3539 9.9159 9.4041 SMD 3695700 -11.6879 -5.12416 -31.2305 0 0 -121.051 PRESSURE: 3695700 -12107.1 -6.38878 -190.599 -6.38878 -11691 227.91 -178.342 229.192 -13562.1 GPRESSURE: 3695700 823.691 -8.21767 -63.8251 301.912 637.567 231.593 60.838 192.646 -1081.97 PRESSAVG: 3695700 627.866 -0.909853 -61.4703 -0.909853 386.731 64.4523 -50.3014 64.4196 -1068.27 GPRESSAVG: 3695700 631.455 -0.69004 -59.6546 -6.57462 380.567 63.2318 -48.7148 60.144 -1061.34 ENERGY: 3695700 6388.0301 12380.0223 4974.5410 242.5276 -113427.5904 1097.6190 1.2581 0.0000 35305.6090 -53037.9834 309.3258 -88343.5924 -52852.3825 309.2480 -12453.3999 126.4293 455222.4524 -17.8913 -16.4412 SMD 3695800 -11.6237 -5.32705 -31.6313 0 -0 17.8252 PRESSURE: 3695800 -12094.9 144.143 284.838 144.143 -12559 193.519 290.989 185.409 -13675.3 GPRESSURE: 3695800 449.435 62.5655 251.222 124.806 -89.2801 78.5349 190.19 23.3413 -1595.15 PRESSAVG: 3695800 734.135 -5.89476 149.026 -5.89476 349.693 117.877 158.36 117.769 -1040.11 GPRESSAVG: 3695800 729.518 -13.3107 134.397 6.04096 353.422 122.622 166.401 109.72 -1042.51 ENERGY: 3695800 6419.3912 12252.0921 4996.2810 248.8352 -113645.4118 1217.0217 0.7323 0.0000 35399.2429 -53111.8154 310.1461 -88511.0583 -52930.5150 310.2898 -12776.4177 -411.6662 454993.7718 14.5732 13.4757 SMD 3695900 -11.6762 -5.19915 -31.6883 0 -0 37.2876 PRESSURE: 3695900 -11964 135.31 480.844 135.31 -11920.7 163.767 490.642 146.325 -12697.2 GPRESSURE: 3695900 557.364 -57.1408 106.915 -65.0083 266.793 242.876 258.764 -64.0405 -642.668 PRESSAVG: 3695900 704.777 56.5145 -12.8719 56.5145 316.306 94.5174 -4.84067 82.3047 -1092.97 GPRESSAVG: 3695900 706.202 50.336 -1.96432 41.4423 308.429 96.102 -13.0993 94.2545 -1099.51 ENERGY: 3695900 6241.3596 12235.3038 4960.6749 260.5378 -113479.9143 1183.4147 1.3538 0.0000 35458.3245 -53138.9451 310.6638 -88597.2696 -52948.5268 309.1818 -12193.9692 60.4965 455947.8303 -23.9638 -28.2942 SMD 3696000 -11.4026 -5.25503 -31.3988 0 0 -63.654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3696000 -11711.1 314.019 -263.732 314.019 -11600.9 192.267 -260.461 191.468 -12905.6 GPRESSURE: 3696000 488.25 192.308 -220.137 288.77 628.448 157.339 -211.659 12.2683 -882.689 PRESSAVG: 3696000 584.789 23.0778 81.2006 23.0778 413.652 18.5375 87.7642 9.80439 -1013.43 GPRESSAVG: 3696000 580.602 28.3947 81.1612 26.1214 416.047 24.4147 90.6117 4.8891 -1012.47 TIMING: 3696000 CPU: 55933.9, 0.0230257/step Wall: 55933.9, 0.0230257/step, 22.789 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3696000 6357.7537 12385.7362 4991.8128 247.3353 -113331.5467 1207.4038 0.6761 0.0000 35053.6647 -53087.1640 307.1184 -88140.8287 -52901.2563 308.2551 -12072.5322 78.0031 455719.9454 -4.9979 -5.2725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3696000 WRITING COORDINATES TO DCD FILE AT STEP 3696000 WRITING COORDINATES TO RESTART FILE AT STEP 3696000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3696000 FINISHED WRITING RESTART VELOCITIES SMD 3696100 -11.6115 -5.49338 -30.9792 0 0 -209.745 PRESSURE: 3696100 -11906.5 4.16157 -384.795 4.16157 -11662.3 210.852 -388.045 205.894 -12905.8 GPRESSURE: 3696100 425.444 83.0619 -324 63.1247 436.836 160.782 -144.821 17.8395 -1060.79 PRESSAVG: 3696100 583.441 2.006 -78.1394 2.006 456.828 -0.912177 -77.7017 -4.88206 -1079.11 GPRESSAVG: 3696100 579.356 3.63898 -65.0219 15.2328 457.859 -7.59533 -70.1451 -9.41899 -1078.59 ENERGY: 3696100 6413.5465 12183.7605 4992.4563 240.7892 -113418.1312 1234.3134 0.4410 0.0000 35230.1219 -53122.7024 308.6644 -88352.8243 -52932.3054 308.8649 -12158.1967 -66.1688 455038.8486 -12.9487 -13.7928 SMD 3696200 -11.5523 -5.38665 -31.205 0 0 -131.646 PRESSURE: 3696200 -10537.5 121.353 -474.456 121.353 -11032.7 29.2211 -465.638 16.8717 -12647.1 GPRESSURE: 3696200 1381.74 160.326 -277.378 182.802 813.055 -9.59085 -295.3 -39.3736 -672.159 PRESSAVG: 3696200 533.835 -24.1813 61.1616 -24.1813 565.654 74.839 63.4686 67.2387 -1027.74 GPRESSAVG: 3696200 538.404 -27.7587 55.4108 -25.3022 554.883 71.2035 60.2021 69.9495 -1023.73 ENERGY: 3696200 6361.1155 12217.0591 4979.3661 224.8401 -113361.2006 1259.4943 0.7855 0.0000 35227.5112 -53091.0288 308.6415 -88318.5400 -52907.6732 308.7517 -11405.7604 507.5467 455560.2029 23.9160 23.1846 SMD 3696300 -11.1714 -5.42993 -31.4343 0 0 -52.3639 PRESSURE: 3696300 -11060.6 -56.1598 -396.208 -56.1598 -11381.6 -486.152 -386.397 -502.466 -13122.1 GPRESSURE: 3696300 766.979 6.07266 -226.394 83.7392 478.041 -539.902 -177.709 -392.798 -830.656 PRESSAVG: 3696300 653.853 55.5372 -138.08 55.5372 491.691 -21.5182 -128.242 -37.3074 -1098.73 GPRESSAVG: 3696300 656.465 63.7546 -138.782 56.2661 502.115 -19.5304 -128.346 -31.4918 -1097.01 ENERGY: 3696300 6434.6132 12189.4112 5074.2523 263.8683 -113211.5146 938.2649 1.4492 0.0000 35229.4052 -53080.2503 308.6581 -88309.6555 -52894.8899 308.9081 -11854.7753 138.1213 455775.9646 15.6050 20.5223 SMD 3696400 -11.29 -5.55087 -31.8112 0 -0 78.2266 PRESSURE: 3696400 -11553.9 -266.53 69.6465 -266.53 -11313.2 -207.079 82.061 -234.603 -13523.5 GPRESSURE: 3696400 445.104 -96.0937 123.478 -204.135 471.008 -143.009 218.593 -46.7062 -1339.54 PRESSAVG: 3696400 610.881 -13.1885 87.5742 -13.1885 488.682 -78.8601 98.1115 -102.074 -1165.78 GPRESSAVG: 3696400 608.267 -2.04901 86.9879 -19.3284 499.363 -78.9104 100.941 -102.422 -1165.68 ENERGY: 3696400 6472.5724 12228.9830 5009.9833 254.2836 -113083.9864 963.1235 3.0899 0.0000 35140.4941 -53011.4566 307.8792 -88151.9507 -52831.9323 309.3723 -12130.1957 -141.1424 455856.6225 -22.0710 -19.3505 SMD 3696500 -11.3912 -5.52417 -31.4817 0 0 -36.5915 PRESSURE: 3696500 -11348.2 -165.868 178.243 -165.868 -11858.4 -307.552 184.884 -334.724 -13811.7 GPRESSURE: 3696500 832.834 28.9395 -119.287 134.734 395.911 -121.469 101.98 -198.835 -1447.23 PRESSAVG: 3696500 752.028 -43.8016 83.9254 -43.8016 517.092 20.362 95.2923 -8.96466 -1301.14 GPRESSAVG: 3696500 759.928 -54.4276 83.5204 -32.6891 510.429 22.0293 91.8601 -10.1029 -1293.83 ENERGY: 3696500 6397.4962 12176.4704 5022.5321 243.6682 -113422.0675 1297.4963 1.9925 0.0000 35310.2225 -52972.1892 309.3662 -88282.4117 -52784.2625 308.9851 -12339.4314 -72.8270 454311.2611 -10.6745 -7.8230 SMD 3696600 -11.2468 -5.32537 -31.4613 0 0 -44.0141 PRESSURE: 3696600 -11752.1 -280.437 440.067 -280.437 -12394.6 -72.3831 446.927 -83.2037 -13626.7 GPRESSURE: 3696600 480.736 -213.614 321.264 29.7664 274.118 55.5666 493.627 -40.6863 -1311.86 PRESSAVG: 3696600 666.969 -33.7365 114.226 -33.7365 336.205 26.6792 121.486 9.53892 -1102.27 GPRESSAVG: 3696600 663.458 -35.7396 104.815 -35.1385 331.83 25.3834 130.436 -6.97805 -1107.44 ENERGY: 3696600 6315.9374 12290.9527 5007.6638 242.4413 -113125.5525 1048.8922 1.3365 0.0000 35177.2502 -53041.0784 308.2012 -88218.3286 -52859.7508 310.0981 -12591.1550 -185.6703 456208.5474 -33.0329 -37.3830 SMD 3696700 -11.2377 -5.1604 -31.2446 0 0 -119.628 PRESSURE: 3696700 -12013 -160.289 198.232 -160.289 -12295.6 -165.737 207.82 -178.155 -14086.9 GPRESSURE: 3696700 361.242 69.7217 102.495 -64.539 206.219 -76.0969 219.108 -25.3821 -1617.58 PRESSAVG: 3696700 653.904 -150.385 180.784 -150.385 477.976 -55.7367 189.515 -66.5782 -1126.65 GPRESSAVG: 3696700 647.398 -149.396 186.311 -156.022 473.545 -62.0878 173.948 -40.7808 -1128.77 ENERGY: 3696700 6392.5345 12215.3289 4972.4979 255.5957 -112985.7316 974.1158 1.5166 0.0000 35088.9866 -53085.1556 307.4279 -88174.1422 -52905.0145 308.4590 -12798.5271 -350.0392 456232.1095 1.7437 -2.6103 SMD 3696800 -12.0917 -4.87706 -31.1906 0 0 -138.743 PRESSURE: 3696800 -11067 -178.529 -219.138 -178.529 -11786.6 295.959 -210.956 284.367 -14036.8 GPRESSURE: 3696800 1096.9 -121.411 -231.698 -84.7298 415.947 61.8707 -230.671 169.388 -1396.18 PRESSAVG: 3696800 778.791 -15.3109 30.9514 -15.3109 459.537 75.981 38.9844 65.8073 -1158.46 GPRESSAVG: 3696800 774.537 -9.21701 37.1918 -17.3238 454.191 81.7149 47.3314 60.6234 -1157.46 ENERGY: 3696800 6351.1577 12286.0443 5030.6073 248.8063 -113504.6706 1303.2536 0.9636 0.0000 35288.9066 -52994.9311 309.1795 -88283.8377 -52814.2361 309.5321 -12296.8086 38.8909 455473.2816 26.6212 23.7568 SMD 3696900 -11.8838 -5.12286 -31.1183 0 0 -164.22 PRESSURE: 3696900 -11382.8 55.4895 -222.379 55.4895 -12003.3 -143.002 -215.595 -164.931 -13115.7 GPRESSURE: 3696900 1167.9 236.803 -160.272 158.758 455.574 -30.3432 -246.995 -97.8452 -580.592 PRESSAVG: 3696900 745.586 -156.129 18.5083 -156.129 535.088 47.1418 24.5878 30.7797 -1261.76 GPRESSAVG: 3696900 752.106 -164.746 22.3203 -146.676 536.707 45.2607 28.4455 19.2869 -1262.73 ENERGY: 3696900 6308.8730 12291.8921 4987.2923 260.8150 -113254.7049 1277.5225 1.1811 0.0000 35204.3321 -52922.7967 308.4385 -88127.1289 -52739.6487 309.8960 -12167.2774 347.6285 454774.4693 6.3043 8.6930 SMD 3697000 -11.7314 -5.09617 -31.6994 0 -0 37.3118 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3697000 -11621.6 -101.617 57.2386 -101.617 -12151.2 17.0588 62.9719 -3.51173 -12849.4 GPRESSURE: 3697000 477.047 34.735 195.489 135.445 223.507 166.191 192.713 -10.5021 -882.276 PRESSAVG: 3697000 634.876 10.234 17.2193 10.234 477.788 41.339 22.1433 20.4692 -1183.81 GPRESSAVG: 3697000 631.849 15.6104 10.7996 8.04714 475.045 40.4555 23.654 29.9863 -1194.77 TIMING: 3697000 CPU: 55956.9, 0.0229709/step Wall: 55956.9, 0.0229709/step, 22.7285 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3697000 6299.9198 12244.8217 4982.5122 252.5747 -113198.1046 1164.3544 1.4314 0.0000 35414.1881 -52838.3023 310.2771 -88252.4904 -52649.2649 309.6916 -12207.4003 -60.5739 456268.1211 -23.7164 -29.2934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3697000 WRITING COORDINATES TO DCD FILE AT STEP 3697000 WRITING COORDINATES TO RESTART FILE AT STEP 3697000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3697000 FINISHED WRITING RESTART VELOCITIES SMD 3697100 -11.4757 -4.94716 -31.7037 0 -0 38.4444 PRESSURE: 3697100 -10775.9 -90.9735 90.0779 -90.9735 -11272.8 186.448 95.6162 161.461 -12959.5 GPRESSURE: 3697100 1119.36 4.14261 183.487 -88.8084 360.051 347.606 261.399 228.471 -1147.42 PRESSAVG: 3697100 755.447 -1.06644 110.96 -1.06644 316.901 131.513 117.006 111.527 -1093.56 GPRESSAVG: 3697100 752.261 -3.26594 109.501 -8.11674 324.529 144.455 112.324 104.941 -1092.12 ENERGY: 3697100 6272.5041 12172.5948 5007.6769 224.1489 -113071.4858 1293.4946 1.8121 0.0000 35258.1274 -52841.1271 308.9098 -88099.2545 -52653.1256 309.5893 -11669.3818 110.6641 456341.1968 -7.0706 -5.1093 SMD 3697200 -11.5854 -5.40082 -31.248 0 0 -120.21 PRESSURE: 3697200 -11700.3 -66.2845 -293.178 -66.2845 -12008.9 332.263 -284.456 292.349 -13252 GPRESSURE: 3697200 430.436 80.1481 -221.958 19.2428 -104.017 117.35 -199.481 25.6498 -1597.21 PRESSAVG: 3697200 753.346 69.4426 61.6641 69.4426 453.644 97.3524 68.1583 66.1065 -1141.65 GPRESSAVG: 3697200 758.642 70.435 51.7402 73.7418 454.805 83.3935 66.9323 74.0635 -1136.38 ENERGY: 3697200 6319.6670 12195.7808 5008.4774 227.6938 -112895.5788 1049.2204 4.0989 0.0000 35360.4959 -52730.1446 309.8067 -88090.6404 -52538.9849 309.0684 -12320.3903 -423.5954 457389.1663 21.7784 25.6891 SMD 3697300 -11.8641 -5.43316 -30.8841 0 0 -246.967 PRESSURE: 3697300 -11036.1 458.61 10.5638 458.61 -11249.3 320.877 19.6869 293.889 -13035.5 GPRESSURE: 3697300 977.247 511.717 54.8067 429.053 661.801 -54.0049 -14.2949 188.013 -964.359 PRESSAVG: 3697300 742.44 -32.1799 87.6353 -32.1799 315.771 106.58 95.8782 70.3959 -1124.91 GPRESSAVG: 3697300 744.69 -28.9736 102.383 -38.914 315.747 109.454 91.2978 58.8067 -1121.82 ENERGY: 3697300 6331.2127 12246.2254 5004.4872 256.5201 -113146.9752 1290.8023 2.1000 0.0000 35312.1683 -52703.4591 309.3833 -88015.6274 -52521.6851 309.5845 -11773.6393 224.8962 455619.3516 -22.2330 -20.4599 SMD 3697400 -12.1413 -5.35455 -31.128 0 0 -162.594 PRESSURE: 3697400 -11473.4 255.002 276.157 255.002 -11924.1 -139.338 276.221 -154.14 -13565.4 GPRESSURE: 3697400 750.595 112.291 189.424 155.173 231.566 -142.582 177.361 -73.4494 -1065.37 PRESSAVG: 3697400 666.472 73.2723 16.7749 73.2723 502.23 14.5464 20.2402 -7.3827 -1200.21 GPRESSAVG: 3697400 660.255 55.2416 4.01602 82.0195 508.954 21.7219 24.7015 -0.223354 -1193.24 ENERGY: 3697400 6436.4136 12204.0468 4998.8446 249.2560 -113086.0927 1162.4147 1.2786 0.0000 35293.7773 -52740.0612 309.2221 -88033.8385 -52554.0475 309.9205 -12320.9609 -27.7358 456624.4918 -10.5038 -8.0087 SMD 3697500 -11.87 -5.40696 -31.0086 0 0 -204.396 PRESSURE: 3697500 -11534.1 -278.609 -141.394 -278.609 -11843.3 1.59056 -139.284 -26.941 -13378 GPRESSURE: 3697500 677.937 -473.527 -76.2724 -63.7043 249.269 164.857 -336.802 107.704 -1138.01 PRESSAVG: 3697500 707.053 3.39191 53.0075 3.39191 376.517 28.4964 53.2425 4.9667 -1062.97 GPRESSAVG: 3697500 715.91 17.7992 57.2275 -2.25083 365.643 25.1282 43.1625 -12.1642 -1069.06 ENERGY: 3697500 6278.4109 12353.7649 4996.9579 250.6827 -112988.5817 1044.0023 2.1382 0.0000 35305.2364 -52757.3885 309.3225 -88062.6249 -52571.8628 309.6403 -12251.7708 -70.2692 456263.2532 6.8651 4.1625 SMD 3697600 -11.7913 -5.38325 -30.9499 0 0 -225.161 PRESSURE: 3697600 -11395.2 -14.812 123.275 -14.812 -12373.2 592.575 126.299 561.017 -12974.7 GPRESSURE: 3697600 819.374 12.3023 143.718 65.9456 -176.835 567.019 109.581 494.661 -1094.56 PRESSAVG: 3697600 776.55 -63.1676 -17.5145 -63.1676 319.24 95.1938 -15.7378 62.0802 -1074.98 GPRESSAVG: 3697600 776.1 -61.0793 -6.33684 -70.0603 322.059 94.0359 -10.2804 72.5757 -1078.87 ENERGY: 3697600 6306.1721 12200.9753 4969.0186 254.5580 -113109.7143 1148.4678 2.3487 0.0000 35414.2911 -52813.8828 310.2780 -88228.1738 -52622.5481 309.9446 -12247.6825 -150.6738 456660.2017 6.9362 6.4298 SMD 3697700 -11.9344 -5.65668 -31.0368 0 0 -195.312 PRESSURE: 3697700 -11344.3 60.5149 319.788 60.5149 -11978.1 214.294 323.796 186.134 -13605.7 GPRESSURE: 3697700 821.269 106.585 120.114 -9.95608 226.822 167.8 45.4749 121.91 -1226.3 PRESSAVG: 3697700 722.05 -11.1877 113.299 -11.1877 393.983 188.85 116.022 157.151 -1075.56 GPRESSAVG: 3697700 720.1 -22.1894 103.57 -6.41079 397.077 180.698 121.068 158.085 -1073.24 ENERGY: 3697700 6307.8575 12217.7581 4980.7265 246.1708 -113032.9148 1003.3510 1.7861 0.0000 35484.9974 -52790.2673 310.8975 -88275.2646 -52603.9433 310.2238 -12309.3786 -59.4045 457483.2797 13.4921 14.6452 SMD 3697800 -11.9145 -5.61331 -31.566 0 0 -11.816 PRESSURE: 3697800 -11283.9 -324.001 201.044 -324.001 -11900.9 -18.7601 202.205 -46.6749 -12901.6 GPRESSURE: 3697800 771.828 -169.215 51.2492 -75.0453 295.732 -120.162 78.531 -226.691 -917.011 PRESSAVG: 3697800 741.259 15.1819 90.5553 15.1819 369.104 52.7754 90.6727 25.5045 -1133.02 GPRESSAVG: 3697800 742.993 16.5974 92.9031 17.3838 362.506 55.6771 83.0736 14.0776 -1131.16 ENERGY: 3697800 6311.2871 12200.5747 4964.8408 243.5525 -113263.0699 1359.4169 1.6597 0.0000 35388.5275 -52793.2106 310.0523 -88181.7381 -52606.8048 308.7008 -12028.7938 50.1828 457122.5008 -7.5524 -8.5528 SMD 3697900 -11.876 -5.64149 -31.5726 0 0 -9.85592 PRESSURE: 3697900 -11213.3 -136.884 306.003 -136.884 -11855.4 183.204 311.133 154.892 -12850.5 GPRESSURE: 3697900 927.295 -20.5473 244.663 -53.0044 394.875 26.5205 135.765 103.385 -832.174 PRESSAVG: 3697900 834.234 -49.683 70.7211 -49.683 351.187 82.8628 74.9592 53.7759 -1092.5 GPRESSAVG: 3697900 836.927 -47.1934 63.905 -47.0209 359.168 73.2034 83.2682 73.1962 -1101.19 ENERGY: 3697900 6297.1856 12295.7764 4960.2715 240.5817 -113048.1882 1180.1657 1.9537 0.0000 35332.0134 -52740.2403 309.5571 -88072.2537 -52552.9759 309.6632 -11973.0661 163.3319 456766.5943 30.9740 31.6352 SMD 3698000 -12.1218 -5.71044 -31.0575 0 0 -189.147 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3698000 -11680.7 -46.4999 286.573 -46.4999 -12074.6 83.6889 301.214 62.5619 -13570.1 GPRESSURE: 3698000 512.27 12.9033 72.1357 -8.91485 -10.0217 -88.5657 164.266 151.452 -1371.71 PRESSAVG: 3698000 759.651 -46.3347 110.249 -46.3347 368.742 94.6153 116.967 69.8776 -1063.28 GPRESSAVG: 3698000 750.601 -48.4675 121.311 -44.1935 367.3 104.632 111.019 69.8573 -1051.99 TIMING: 3698000 CPU: 55979.9, 0.0230385/step Wall: 55979.9, 0.0230385/step, 22.7889 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3698000 6456.4150 12322.2126 4979.0159 249.2620 -112924.2932 1015.3399 2.3018 0.0000 35140.2014 -52759.5445 307.8766 -87899.7459 -52573.1068 309.8416 -12441.7955 -289.8201 457962.5789 21.7040 21.9689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3698000 WRITING COORDINATES TO DCD FILE AT STEP 3698000 WRITING COORDINATES TO RESTART FILE AT STEP 3698000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3698000 FINISHED WRITING RESTART VELOCITIES SMD 3698100 -12.267 -5.79187 -30.4168 0 0 -412.087 PRESSURE: 3698100 -11283.9 -134.932 221.846 -134.932 -12104.4 402.119 232.228 390.192 -13127.1 GPRESSURE: 3698100 812.211 -111.622 311.19 -280.11 231.063 189.781 63.0818 272.384 -1116.83 PRESSAVG: 3698100 735.044 -29.0497 103.557 -29.0497 407.357 103.09 116.265 86.0762 -1076.43 GPRESSAVG: 3698100 740.332 -29.5975 94.7076 -33.4203 399.493 97.918 120.536 73.0406 -1077.42 ENERGY: 3698100 6352.6985 12216.4542 4965.7069 268.6115 -112877.4672 1116.6961 0.9335 0.0000 35195.6815 -52760.6851 308.3627 -87956.3666 -52581.4863 308.9843 -12171.8018 -24.5192 457623.0114 21.9899 20.8014 SMD 3698200 -12.4442 -5.42406 -30.3917 0 0 -421.148 PRESSURE: 3698200 -11586.9 -241.893 218.228 -241.893 -11725.4 554.853 225.559 544.999 -12820.5 GPRESSURE: 3698200 584.354 -87.4572 230.188 -88.7064 573.366 328.579 218.776 229.768 -851.813 PRESSAVG: 3698200 664.953 -46.8434 124.199 -46.8434 395.353 92.3549 131.415 78.301 -1080.43 GPRESSAVG: 3698200 672.338 -47.7277 128.869 -43.7701 397.158 97.1569 137.485 83.7445 -1086.52 ENERGY: 3698200 6348.4719 12268.9255 5043.2575 244.5654 -113048.6977 1069.9245 0.6698 0.0000 35190.6556 -52882.2273 308.3186 -88072.8829 -52709.0577 310.0418 -12044.2721 101.9693 457166.9366 -6.7074 -5.6735 SMD 3698300 -12.4333 -5.516 -30.6411 0 0 -334.862 PRESSURE: 3698300 -12128.1 -129.259 239.675 -129.259 -12311.8 471.232 248.328 468.513 -13034.5 GPRESSURE: 3698300 223.227 -24.7601 107.711 -141.309 93.4083 317.313 90.0754 339.519 -1192.55 PRESSAVG: 3698300 510.792 -92.2725 129.688 -92.2725 294.972 165.426 138.377 158.918 -874.1 GPRESSAVG: 3698300 502.091 -79.9078 119.78 -90.2828 298.577 165.291 134.116 151.812 -879.938 ENERGY: 3698300 6449.8537 12240.1378 5004.8634 226.9134 -113149.9395 1083.2625 0.7507 0.0000 35361.6525 -52782.5055 309.8168 -88144.1580 -52595.8685 310.0069 -12491.4835 -291.9724 456798.0704 -22.7788 -26.4237 SMD 3698400 -12.3644 -5.25305 -30.1994 0 0 -488.658 PRESSURE: 3698400 -11907.9 -296.244 95.2685 -296.244 -11439.1 120.809 100.143 117.97 -13198.8 GPRESSURE: 3698400 505.395 -34.2456 169.29 -123.74 638.579 27.6596 9.92706 -2.82938 -1069.82 PRESSAVG: 3698400 622.068 -101.468 173.436 -101.468 363.198 -32.0516 178.935 -34.1364 -1018.21 GPRESSAVG: 3698400 625.063 -97.2344 179.073 -112.025 359.516 -35.4164 174.431 -28.7202 -1017.78 ENERGY: 3698400 6413.6170 12305.6843 4976.8602 244.9303 -113142.9541 1073.2951 0.5440 0.0000 35350.0132 -52778.0100 309.7148 -88128.0232 -52595.6461 309.5740 -12181.9261 24.7170 456486.6912 -10.9818 -11.0666 SMD 3698500 -12.3687 -5.48202 -30.5789 0 0 -357.174 PRESSURE: 3698500 -11487.7 66.8036 -30.961 66.8036 -12128.9 176.955 -25.5531 176.582 -13258.3 GPRESSURE: 3698500 531.394 220.792 60.1201 160.735 23.488 99.8228 163.166 187.865 -1313.37 PRESSAVG: 3698500 658.846 11.7024 95.2282 11.7024 331.8 41.7081 99.2949 37.7937 -1008.77 GPRESSAVG: 3698500 647.001 -2.8978 92.3894 23.8955 332.872 38.4263 100.175 42.206 -1004.83 ENERGY: 3698500 6416.4074 12106.6944 5026.6721 259.0584 -113187.4604 1076.2504 0.7982 0.0000 35528.0813 -52773.4982 311.2750 -88301.5795 -52585.9678 310.1395 -12291.6469 -252.8289 456690.1693 -6.0423 -8.3193 SMD 3698600 -12.2085 -5.48133 -30.0414 0 0 -544.219 PRESSURE: 3698600 -10924.5 -221.879 87.7791 -221.879 -11277.3 -433.599 93.9165 -435.37 -12658.9 GPRESSURE: 3698600 1132.24 -137.263 -28.8038 -17.8963 705.56 -484.767 -108.24 -310.053 -846.499 PRESSAVG: 3698600 679.469 -31.8291 39.8664 -31.8291 302.293 -31.7242 46.2326 -30.67 -976.02 GPRESSAVG: 3698600 691.458 -33.686 54.0375 -34.878 310.989 -24.6937 49.8898 -28.556 -985.016 ENERGY: 3698600 6425.4358 12260.1116 5010.2029 241.9318 -113319.2463 1128.7056 0.3496 0.0000 35336.7408 -52915.7681 309.5985 -88252.5090 -52726.9193 310.0269 -11620.2379 330.4323 455343.2935 1.9142 5.8105 SMD 3698700 -12.3559 -5.65014 -30.7401 0 0 -301.854 PRESSURE: 3698700 -11090.5 -387.439 420.379 -387.439 -11969.6 -196.589 427.103 -196.766 -12710.1 GPRESSURE: 3698700 910.745 -147.52 327.473 -90.6516 205.072 -267.528 433.073 -211.072 -819.215 PRESSAVG: 3698700 799.353 -112.263 60.5314 -112.263 339.838 -135.22 67.7194 -135.505 -1076.48 GPRESSAVG: 3698700 799.696 -115.741 52.3158 -111.457 348.616 -133.37 66.4789 -137.848 -1066.51 ENERGY: 3698700 6488.4753 12379.8063 4997.9000 256.3730 -113198.8762 1137.9086 0.3214 0.0000 34987.0136 -52951.0779 306.5345 -87938.0915 -52779.1140 310.1697 -11923.3872 98.8672 456151.0130 20.9032 27.2661 SMD 3698800 -12.1583 -5.54164 -30.8905 0 0 -249.95 PRESSURE: 3698800 -12006.6 -94.9735 92.8585 -94.9735 -12080 171.283 103.884 161.305 -12900.9 GPRESSURE: 3698800 644.875 155.287 148.731 25.9429 255.009 267.941 -29.6079 118.204 -825.092 PRESSAVG: 3698800 727.471 -80.7714 99.1618 -80.7714 286.727 7.63307 108.552 3.98692 -1101.8 GPRESSAVG: 3698800 721.5 -63.644 98.7427 -73.7091 283.805 9.12541 100.706 7.93342 -1101.98 ENERGY: 3698800 6344.2775 12281.6616 5048.7525 264.2452 -113335.4357 1154.1386 2.0472 0.0000 35298.6051 -52941.7080 309.2644 -88240.3130 -52750.9063 309.8718 -12329.1682 24.9310 455520.9700 -29.1992 -32.2233 SMD 3698900 -12.3819 -5.61989 -31.1768 0 0 -150.829 PRESSURE: 3698900 -11363.1 -73.6724 201.174 -73.6724 -12091.4 38.1967 207.905 37.148 -13369.1 GPRESSURE: 3698900 914.233 -193.026 45.3746 3.75855 285.761 -29.3463 161.733 262.801 -999.995 PRESSAVG: 3698900 875.935 -108.756 102.474 -108.756 249.484 41.8797 110.38 35.6253 -1096.14 GPRESSAVG: 3698900 883.911 -135.417 97.915 -106.693 242.223 43.404 112.851 27.2328 -1093.74 ENERGY: 3698900 6297.5584 12224.9549 4989.5383 248.0924 -113434.0537 1329.6955 2.5563 0.0000 35461.0259 -52880.6322 310.6875 -88341.6580 -52692.7770 310.2444 -12274.5360 66.6662 456566.2107 9.7601 10.7977 SMD 3699000 -12.0166 -6.14653 -31.462 0 0 -52.1105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3699000 -11504.7 -161.414 237.207 -161.414 -12388.3 152.481 243.446 150.319 -13583 GPRESSURE: 3699000 657.62 -12.6288 93.9028 81.5801 184.491 72.1152 169.04 349.983 -1295.45 PRESSAVG: 3699000 890.478 -1.8033 122.855 -1.8033 178.84 13.2316 129.995 11.1121 -1055.39 GPRESSAVG: 3699000 879.112 12.6455 137.996 -13.8078 181.968 8.51539 138.655 10.5666 -1051.88 TIMING: 3699000 CPU: 56002.9, 0.0229542/step Wall: 56002.9, 0.0229542/step, 22.6991 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3699000 6365.9093 12254.9417 5057.7094 240.1506 -113400.8307 1319.9837 2.0527 0.0000 35249.2943 -52910.7891 308.8324 -88160.0834 -52727.1678 309.3924 -12491.9860 -151.1131 456338.0383 4.6434 3.0667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3699000 WRITING COORDINATES TO DCD FILE AT STEP 3699000 WRITING COORDINATES TO RESTART FILE AT STEP 3699000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3699000 FINISHED WRITING RESTART VELOCITIES SMD 3699100 -12.08 -5.99123 -31.2945 0 0 -110.658 PRESSURE: 3699100 -11645.6 -46.9548 272.572 -46.9548 -12327.2 -19.1736 274.589 -28.9088 -13270.2 GPRESSURE: 3699100 548.42 120.515 258.322 70.3418 259.752 156.627 154.713 123.459 -1249.13 PRESSAVG: 3699100 901.84 32.6295 49.2512 32.6295 307.176 70.4503 55.6098 65.3664 -1199.77 GPRESSAVG: 3699100 898.612 34.3812 32.746 33.6763 305.532 66.1773 56.3445 71.0983 -1207.99 ENERGY: 3699100 6391.3052 12283.3383 5010.5766 243.9999 -113077.0716 1047.3378 1.0903 0.0000 35168.4123 -52931.0112 308.1238 -88099.4235 -52747.4819 309.9412 -12414.3231 -146.9875 455901.5982 3.0802 -1.2821 SMD 3699200 -12.3323 -5.89395 -31.3851 0 0 -79.5238 PRESSURE: 3699200 -10958.7 100.809 67.9608 100.809 -11859.4 -0.0331659 73.1982 -8.03126 -13499.7 GPRESSURE: 3699200 909.732 44.2477 111.813 134.098 447.998 61.8214 101.097 -71.2615 -1461.48 PRESSAVG: 3699200 858.612 -28.9099 160.921 -28.9099 314.793 72.3405 161.041 62.5059 -1174.56 GPRESSAVG: 3699200 865.26 -29.7792 171.255 -40.5233 309.866 76.9097 155.73 57.2388 -1174.82 ENERGY: 3699200 6307.5287 12298.4793 5049.6225 242.0978 -113100.5963 989.6576 0.8529 0.0000 35336.5683 -52875.7891 309.5970 -88212.3574 -52685.9330 309.5566 -12105.9280 -34.5826 455619.6156 -0.3846 0.1022 LDB: ============= START OF LOAD BALANCING ============== 56015.1 LDB: ============== END OF LOAD BALANCING =============== 56015.1 SMD 3699300 -12.4535 -5.71751 -31.2363 0 0 -131.55 PRESSURE: 3699300 -11200.3 105.572 -102.206 105.572 -12339.1 75.5286 -90.7063 80.0316 -13394.5 GPRESSURE: 3699300 790.961 78.2509 -185.035 125.143 163.874 21.8945 -151.229 271.808 -1438.27 PRESSAVG: 3699300 937.713 -37.2859 204.94 -37.2859 159.682 131.668 213.554 130.256 -1135.95 GPRESSAVG: 3699300 938.898 -39.2515 199.32 -28.6752 160.087 132.283 218.509 133.462 -1135.58 ENERGY: 3699300 6341.3102 12253.9877 4975.4750 250.4140 -113236.3085 1047.6227 1.3613 0.0000 35429.5941 -52936.5435 310.4121 -88366.1376 -52740.6420 310.2372 -12311.2858 -161.1448 455008.8124 -12.8513 -12.1976 LDB: ============= START OF LOAD BALANCING ============== 56017.3 LDB: TIME 56017.3 LOAD: AVG 1.51379 MAX 1.54961 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23118 LDB: TIME 56017.4 LOAD: AVG 1.51379 MAX 1.54961 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23118 LDB: ============== END OF LOAD BALANCING =============== 56017.4 SMD 3699400 -12.3438 -5.92305 -31.154 0 0 -160.483 PRESSURE: 3699400 -10646.4 154.14 426.443 154.14 -11484.2 5.58225 439.401 4.00216 -13082.7 GPRESSURE: 3699400 1411.5 56.3743 468.326 95.3834 781.076 6.76325 255.78 158.765 -873.857 PRESSAVG: 3699400 1018.11 67.3634 115.536 67.3634 325.04 48.1743 131.274 48.1783 -1247.41 GPRESSAVG: 3699400 1021.68 55.8444 122.564 66.9431 322.644 45.9974 121.022 55.7397 -1236.41 ENERGY: 3699400 6336.6177 12285.1384 5068.5020 247.2709 -113463.9645 1345.3102 1.0273 0.0000 35266.7538 -52913.3441 308.9854 -88180.0979 -52722.0117 309.9640 -11737.7486 439.5723 454389.7932 31.9147 35.9727 SMD 3699500 -12.3995 -5.93787 -31.1229 0 0 -171.634 PRESSURE: 3699500 -11091.2 422.703 174.715 422.703 -12013.1 93.6073 191.401 80.2529 -13184.1 GPRESSURE: 3699500 981.579 229.178 -20.5939 231.254 396.824 63.4674 154.762 4.34045 -1037.68 PRESSAVG: 3699500 880.556 46.2175 126.336 46.2175 368.347 50.3474 142.601 45.9377 -1265.58 GPRESSAVG: 3699500 885.114 56.7731 114.661 48.893 373.274 49.656 146.807 48.307 -1270.69 ENERGY: 3699500 6285.4296 12233.2088 5025.7401 228.1164 -113272.8794 1181.4056 1.9252 0.0000 35465.3243 -52851.7295 310.7251 -88317.0538 -52661.2587 309.7869 -12096.1053 113.5729 455642.8533 -5.5604 -4.1015 SMD 3699600 -12.7264 -5.72777 -30.6934 0 0 -321.21 PRESSURE: 3699600 -11487.2 46.9504 116.194 46.9504 -12009.1 33.1265 138.424 21.1598 -14007.3 GPRESSURE: 3699600 612.313 150.492 100.132 -85.8892 93.6406 -40.7995 159.813 107.334 -1835.55 PRESSAVG: 3699600 969.625 27.673 127.462 27.673 380.412 13.4279 145.398 -0.74598 -1304.89 GPRESSAVG: 3699600 962.621 39.5635 133.489 29.1657 374.833 8.37436 146.079 -9.49679 -1302.64 ENERGY: 3699600 6458.5093 12311.9217 4962.9073 256.0660 -113024.9206 902.6950 2.1451 0.0000 35374.5071 -52756.1691 309.9294 -88130.6762 -52568.7851 310.0944 -12501.2098 -376.5304 456083.6722 15.0485 11.6041 SMD 3699700 -12.6699 -5.52711 -30.218 0 0 -486.714 PRESSURE: 3699700 -12015.8 300.699 317.536 300.699 -11937.6 -390.649 335.204 -400.611 -14067.8 GPRESSURE: 3699700 450.953 89.0039 203.987 126.092 200.054 -128.165 368.905 -99.865 -1645.76 PRESSAVG: 3699700 732.048 6.90907 181.72 6.90907 441.705 -17.2638 200.286 -26.845 -1191.61 GPRESSAVG: 3699700 738.534 1.63755 186.74 16.1339 442.174 -4.45628 192.164 -30.0255 -1196.58 ENERGY: 3699700 6500.2174 12305.5273 5032.2000 258.3031 -113170.4405 1019.0471 1.8431 0.0000 35215.1630 -52838.1395 308.5334 -88053.3025 -52652.3255 309.8420 -12673.7608 -331.5832 455797.7233 -5.9512 -5.2904 SMD 3699800 -12.7932 -5.41782 -30.638 0 0 -341.131 PRESSURE: 3699800 -11845.8 242.472 111.381 242.472 -11333.1 133.996 126.47 120.136 -13146.5 GPRESSURE: 3699800 541.121 84.9875 129.165 -59.2684 354.898 125.782 110.328 28.5529 -1062.99 PRESSAVG: 3699800 762.715 148.413 117.161 148.413 481.844 -13.9291 135.612 -25.9278 -1189.99 GPRESSAVG: 3699800 756.867 149.555 113.208 129.245 476.067 -24.5704 133.523 -24.2148 -1188.47 ENERGY: 3699800 6381.9456 12178.8328 4961.6078 238.9018 -113100.0118 1094.4267 1.7418 0.0000 35390.9730 -52851.5823 310.0737 -88242.5553 -52663.3779 310.0019 -12108.4473 -55.6561 456722.8921 18.1886 14.8215 SMD 3699900 -12.2947 -5.24844 -30.7331 0 0 -308.454 PRESSURE: 3699900 -11783.1 122.735 77.8146 122.735 -11178.5 68.2708 94.3575 50.7024 -12855.8 GPRESSURE: 3699900 517.51 192.991 208.961 153.721 391.667 170.032 33.9849 78.0409 -916.89 PRESSAVG: 3699900 731.51 168.049 50.8993 168.049 382.851 34.5779 65.112 17.0947 -1117.27 GPRESSAVG: 3699900 729.148 173.009 50.7578 171.574 380.908 28.6746 58.9774 24.4603 -1118.41 ENERGY: 3699900 6382.8292 12153.4088 5069.3859 244.9520 -113297.7048 1270.1419 2.0074 0.0000 35341.6611 -52833.3186 309.6417 -88174.9797 -52651.7166 309.5976 -11939.1487 -2.5712 456059.4863 -0.9709 -2.7840 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3700000 -12.3419 -5.61584 -30.3788 0 0 -431.871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3700000 -10736.2 37.1267 68.8083 37.1267 -11245.8 86.9629 86.7417 77.4596 -12313.4 GPRESSURE: 3700000 1309.49 195.739 137.466 74.6177 792.411 193.464 130.66 58.5424 -330.16 PRESSAVG: 3700000 734.685 14.5403 175.58 14.5403 352.494 99.822 192.042 88.0055 -1116.45 GPRESSAVG: 3700000 735.558 12.4171 182.254 15.3259 366.527 103.792 213.318 90.4465 -1119.2 TIMING: 3700000 CPU: 56025.8, 0.0229334/step Wall: 56025.8, 0.0229334/step, 22.6722 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700000 6405.4901 12121.5374 4966.5367 244.1102 -113394.1801 1396.2117 1.4594 0.0000 35386.2637 -52872.5710 310.0324 -88258.8347 -52685.9110 309.6844 -11431.7984 590.5810 455170.1241 -9.7579 -5.7060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700000 WRITING COORDINATES TO DCD FILE AT STEP 3700000 WRITING COORDINATES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART VELOCITIES SMD 3700100 -12.3978 -5.66624 -30.9105 0 0 -247.533 PRESSURE: 3700100 -11398.2 230.174 253.249 230.174 -12286.1 -5.92645 267.409 -22.5875 -13699 GPRESSURE: 3700100 447.166 138.128 159.778 161.305 -126.32 161.992 1.97676 -71.4655 -1365.9 PRESSAVG: 3700100 775.718 112.581 123.306 112.581 317.486 8.4401 141.159 -3.10011 -1106.78 GPRESSAVG: 3700100 773.403 111.24 112.801 128.348 323.62 16.4512 127.241 -2.58976 -1100.92 ENERGY: 3700100 6449.6536 12218.9215 4999.0542 230.5958 -113095.1209 1075.2470 1.5607 0.0000 35271.7780 -52848.3100 309.0294 -88120.0880 -52658.5688 308.8462 -12461.1254 -348.3526 455307.2470 -4.5248 -1.2991 SMD 3700200 -12.1032 -5.91305 -30.8369 0 0 -273.431 PRESSURE: 3700200 -10617.7 453.717 -175.61 453.717 -11337.2 -282.548 -172.567 -296.023 -13404.2 GPRESSURE: 3700200 1355.25 215.34 -147.915 223.985 881.705 -44.7641 -113.023 -105.116 -848.13 PRESSAVG: 3700200 853.908 155.421 112.47 155.421 282.008 -45.8682 122.404 -60.7039 -1159.52 GPRESSAVG: 3700200 861.517 146.401 117.975 146.022 279.086 -47.8068 117.407 -57.6612 -1162.66 ENERGY: 3700200 6344.1806 12419.0209 4989.9515 249.2096 -113125.8777 1264.7204 0.9596 0.0000 35056.6140 -52801.2210 307.1442 -87857.8350 -52612.0495 309.7837 -11786.3699 462.9408 455284.0455 -7.8667 -7.3523 SMD 3700300 -12.3659 -5.61551 -31.0905 0 0 -185.677 PRESSURE: 3700300 -11599.1 -207.891 24.4902 -207.891 -12666.7 -316.516 29.5466 -327.998 -13616.3 GPRESSURE: 3700300 555.836 41.5446 92.2495 -142.253 -100.632 -35.2169 23.2457 -60.0025 -1416.83 PRESSAVG: 3700300 772.409 140.752 29.636 140.752 426.579 6.13739 33.2742 -4.65569 -1211.92 GPRESSAVG: 3700300 773.153 149.541 33.1358 142.565 424.878 2.06005 35.6494 -7.79422 -1219.26 ENERGY: 3700300 6398.4914 12417.7406 4945.4123 248.8013 -113001.4174 1027.4043 1.7614 0.0000 35178.3813 -52783.4247 308.2111 -87961.8060 -52598.4488 309.0109 -12627.3818 -320.5405 455181.8992 -4.3117 -7.0769 SMD 3700400 -12.7858 -5.32622 -31.0827 0 0 -188.728 PRESSURE: 3700400 -11655.1 -33.5309 270.488 -33.5309 -11864.9 -31.7736 282.945 -40.6929 -13416.3 GPRESSURE: 3700400 399.553 -109.155 263.118 11.0182 498.545 146.612 169.476 20.5836 -1297.52 PRESSAVG: 3700400 814.512 36.3461 144.372 36.3461 269.568 -6.54865 153.055 -15.2869 -1092.05 GPRESSAVG: 3700400 806.379 37.2352 140.256 26.2975 273.648 0.379165 164.553 -31.434 -1093.13 ENERGY: 3700400 6445.8677 12212.8953 5045.7179 236.2351 -112926.5218 1150.5964 0.7281 0.0000 35071.6608 -52762.8205 307.2761 -87834.4813 -52581.2539 309.2768 -12312.1423 -133.1408 454627.8802 -2.6584 -4.3669 SMD 3700500 -12.438 -5.69563 -31.0241 0 0 -209.454 PRESSURE: 3700500 -11508.5 53.6842 91.432 53.6842 -12276.9 97.8659 95.2548 80.4392 -13373.5 GPRESSURE: 3700500 519.101 113.682 -82.5288 40.4579 -27.3806 183.89 168.638 231.931 -1135.83 PRESSAVG: 3700500 787.974 55.3647 173.874 55.3647 344.268 20.1127 181.027 4.89069 -1076.12 GPRESSAVG: 3700500 786.434 57.8058 171.891 62.3219 329.462 10.1723 182.993 16.0257 -1067.76 ENERGY: 3700500 6436.7323 12136.4111 4985.9474 243.3924 -113070.4145 920.2189 1.8652 0.0000 35593.5818 -52752.2654 311.8488 -88345.8472 -52559.3540 309.8014 -12386.2698 -214.7027 455444.8399 18.7089 16.0455 SMD 3700600 -12.5386 -5.44576 -31.2963 0 0 -115.248 PRESSURE: 3700600 -11208.7 290.652 31.7285 290.652 -12089 101.291 42.5332 84.5234 -12746.1 GPRESSURE: 3700600 823.749 122.757 -82.7082 142.685 -17.6653 -21.802 80.2599 173.829 -632.153 PRESSAVG: 3700600 752.37 107.677 204.773 107.677 244.188 -34.3327 211.302 -53.265 -1025.03 GPRESSAVG: 3700600 758.325 103.013 206.839 105.491 246.194 -30.4571 204.852 -55.4857 -1025.9 ENERGY: 3700600 6426.8818 12282.1970 4997.8097 237.4451 -113250.0658 1264.6477 3.0001 0.0000 35240.2306 -52797.8538 308.7530 -88038.0844 -52612.1977 309.8960 -12014.5829 57.9771 454880.9158 -9.4897 -7.1288 SMD 3700700 -12.6124 -5.50466 -31.1591 0 0 -163.249 PRESSURE: 3700700 -11285.7 -70.6478 139.037 -70.6478 -11661.1 -159.168 144.171 -179.107 -13154.4 GPRESSURE: 3700700 521.948 -73.088 196.316 -0.765628 331.887 -144.402 119.502 -185.55 -1100.36 PRESSAVG: 3700700 779.334 16.853 157.974 16.853 310.558 -1.65898 168.441 -17.0018 -1006.37 GPRESSAVG: 3700700 773.697 9.77021 153.073 23.451 320.202 -4.09892 168.729 -9.55303 -1006.02 ENERGY: 3700700 6373.0902 12395.7865 5001.1445 233.1032 -112925.1778 910.9506 2.3188 0.0000 35086.9531 -52921.8308 307.4101 -88008.7839 -52736.3010 309.5579 -12033.7360 -82.1746 456037.8753 27.8391 29.2925 SMD 3700800 -12.8211 -5.31513 -30.9122 0 0 -249.375 PRESSURE: 3700800 -10665.6 -10.4042 412.039 -10.4042 -12056.1 -30.1199 419.874 -55.9669 -13268.5 GPRESSURE: 3700800 1230.74 106.412 169.729 55.7114 227.28 24.1556 455.896 -15.9784 -869.785 PRESSAVG: 3700800 742.519 33.5861 178.447 33.5861 308.476 -29.7915 186.237 -52.1554 -1072.62 GPRESSAVG: 3700800 748.175 35.89 177.86 37.2314 302.948 -24.1867 193.817 -53.6636 -1075.06 ENERGY: 3700800 6324.4923 12294.2506 4951.0390 264.4689 -113340.6594 1242.4702 3.4388 0.0000 35426.5583 -52833.9412 310.3855 -88260.4996 -52643.9734 309.4611 -11996.7632 196.0774 455064.4327 -7.2084 -7.9801 SMD 3700900 -12.8356 -5.06016 -30.7395 0 0 -309.719 PRESSURE: 3700900 -11912.3 -5.38509 230.216 -5.38509 -12321.7 -27.5871 242.786 -49.9802 -13790.1 GPRESSURE: 3700900 557.391 -5.22816 213.198 -92.9295 -104.987 -39.9841 235.548 -25.6337 -1743.93 PRESSAVG: 3700900 839.23 -35.0599 234.171 -35.0599 294.302 3.22324 243.574 -20.8103 -1059.72 GPRESSAVG: 3700900 847.906 -23.451 240.09 -55.5133 282.93 4.37415 243.618 -24.5819 -1051.06 ENERGY: 3700900 6377.2688 12216.8335 5018.4920 261.5408 -113230.9010 1022.2140 3.3309 0.0000 35396.4585 -52934.7624 310.1218 -88331.2209 -52747.6614 309.9570 -12674.7016 -430.5089 454990.2281 24.6046 26.5911 SMD 3701000 -12.5633 -5.42223 -30.9691 0 0 -230.285 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3701000 -10963.7 -44.5686 52.771 -44.5686 -11900.2 28.0268 74.5255 1.42446 -12678.5 GPRESSURE: 3701000 1136.19 -131.93 120.295 -9.41789 383.764 -41.2722 105.821 95.3563 -917.264 PRESSAVG: 3701000 800.314 14.1436 173.995 14.1436 201.918 4.69336 191.892 -18.136 -983.902 GPRESSAVG: 3701000 793.574 14.5841 168.302 27.5732 210.803 3.2528 195.516 -23.9436 -985.487 TIMING: 3701000 CPU: 56048.7, 0.0229538/step Wall: 56048.7, 0.0229538/step, 22.686 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3701000 6352.7443 12234.9383 5015.6130 243.4877 -113258.4538 1250.9300 4.4269 0.0000 35150.9494 -53005.3642 307.9708 -88156.3136 -52816.5357 309.2705 -11847.4741 200.8957 455231.9055 6.1099 6.2965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3701000 WRITING COORDINATES TO DCD FILE AT STEP 3701000 WRITING COORDINATES TO RESTART FILE AT STEP 3701000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3701000 FINISHED WRITING RESTART VELOCITIES SMD 3701100 -12.4105 -5.6838 -31.2952 0 0 -117.348 PRESSURE: 3701100 -11893.8 245.677 323.592 245.677 -11967.5 -61.0541 342.782 -94.8611 -12892.4 GPRESSURE: 3701100 762.177 173.765 322.269 98.2301 358.211 -59.3002 127.429 -111.586 -917.56 PRESSAVG: 3701100 767.511 27.2437 123.932 27.2437 254.526 -57.3305 146.283 -90.6955 -1097.55 GPRESSAVG: 3701100 769.387 20.0824 126.719 33.3641 258.571 -60.2096 142.506 -79.0737 -1103.32 ENERGY: 3701100 6433.3892 12250.0028 4992.3863 254.8516 -113138.1387 1092.5192 3.8450 0.0000 35130.7626 -52980.3820 307.7939 -88111.1446 -52788.4435 308.8578 -12251.2597 67.6094 455212.9395 -25.1700 -25.1221 SMD 3701200 -12.3796 -5.29007 -31.0933 0 0 -187.847 PRESSURE: 3701200 -11354.1 -50.0131 158.717 -50.0131 -11488.6 -221.829 178.56 -263.451 -13055 GPRESSURE: 3701200 1092.9 -28.6493 63.9946 -9.90694 725.766 -218.822 -48.1231 -138.633 -903.38 PRESSAVG: 3701200 697.982 -59.2231 161.189 -59.2231 309.602 90.5682 179.407 54.7614 -1002.95 GPRESSAVG: 3701200 695.121 -53.7672 157.454 -69.8074 307.155 95.4089 171.649 55.927 -999.061 ENERGY: 3701200 6345.3495 12334.2228 4963.8431 236.3415 -113216.1260 1156.1484 4.6791 0.0000 35276.2851 -52899.2565 309.0689 -88175.5415 -52714.2542 309.2816 -11965.8919 305.0966 455120.4487 1.5438 1.0715 SMD 3701300 -12.6457 -5.38918 -30.7772 0 0 -297.992 PRESSURE: 3701300 -11982.9 -94.113 216.477 -94.113 -11813.9 -281.682 234.856 -323.923 -13318.1 GPRESSURE: 3701300 507.171 -93.9853 68.4424 77.8399 88.7795 -254.072 4.35011 -46.4271 -1354.47 PRESSAVG: 3701300 730.199 -21.3328 165.687 -21.3328 335.656 -99.3882 185.124 -143.465 -972.058 GPRESSAVG: 3701300 724.775 -33.2677 166.009 -12.9505 334.711 -109.1 190.849 -146.229 -974.254 ENERGY: 3701300 6385.0934 12278.5746 4980.3437 250.4330 -113220.3486 999.4067 4.1648 0.0000 35497.3157 -52825.0167 311.0054 -88322.3324 -52630.9659 310.3230 -12371.6521 -252.8383 455416.0371 31.2658 28.4106 SMD 3701400 -12.7397 -5.50011 -30.5252 0 0 -385.903 PRESSURE: 3701400 -12666.8 -100.575 567.8 -100.575 -12264.4 -477.824 580.531 -508.554 -14205 GPRESSURE: 3701400 -233.229 -16.6167 273.223 160.935 -336.345 -226.014 304.776 -196.087 -2057.09 PRESSAVG: 3701400 669.661 48.6624 149.435 48.6624 435.978 20.6741 166.848 -15.8624 -1062.14 GPRESSAVG: 3701400 671.868 58.257 158.544 50.4889 432.823 23.333 156.705 -21.0241 -1060.34 ENERGY: 3701400 6457.5681 12358.7162 4950.7730 241.5064 -113025.7185 797.7061 2.2637 0.0000 35375.9715 -52841.2136 309.9423 -88217.1851 -52645.4566 310.9799 -13045.4028 -875.5557 456660.1017 14.5008 14.7848 SMD 3701500 -12.6195 -5.16053 -31.2396 0 0 -138.053 PRESSURE: 3701500 -10974.2 185.218 373.021 185.218 -11390.1 -486.499 380.257 -512.788 -13122.6 GPRESSURE: 3701500 1079.57 326.911 159.373 146.459 533.181 -210.62 85.2581 -243.904 -798.204 PRESSAVG: 3701500 746.466 27.4747 110.632 27.4747 385.392 -95.4567 120.839 -121.777 -1156.26 GPRESSAVG: 3701500 745.765 28.9724 102.318 10.1586 390.446 -86.8022 126.665 -116.956 -1153.41 ENERGY: 3701500 6338.3016 12312.7292 4982.1306 223.4187 -113211.3344 1153.1185 1.8735 0.0000 35276.6047 -52923.1577 309.0717 -88199.7624 -52735.4650 310.1476 -11828.9703 271.5173 455039.9153 -8.1324 -5.7339 SMD 3701600 -12.2477 -4.96112 -31.7945 0 -0 54.3555 PRESSURE: 3701600 -10892.6 210.601 240.232 210.601 -10914.4 -189.047 249.12 -213.449 -12575.7 GPRESSURE: 3701600 1311.89 162.607 262.723 174.086 1368.6 -1.67986 195.095 -110.808 -456.839 PRESSAVG: 3701600 714.207 -1.0298 105.668 -1.0298 480.668 -125.362 114.129 -147.42 -1315.52 GPRESSAVG: 3701600 720.804 -14.1913 111.804 9.42429 481.747 -128.964 111.784 -147.118 -1318.43 ENERGY: 3701600 6316.3191 12464.2178 5042.9240 241.6521 -113384.6427 1188.1566 2.1582 0.0000 35237.1001 -52892.1148 308.7256 -88129.2149 -52713.5992 309.1910 -11460.8743 741.2172 454533.3750 -40.2142 -38.6248 SMD 3701700 -12.309 -4.96297 -30.9183 0 0 -250.357 PRESSURE: 3701700 -11914.1 123.634 341.184 123.634 -12477.4 3.35569 355.156 -16.9777 -13562.3 GPRESSURE: 3701700 494.883 182.614 528.425 133.836 68.0907 120.066 300.846 173.858 -1205.61 PRESSAVG: 3701700 800.032 -27.4522 191.587 -27.4522 467.19 -18.6339 204.039 -37.0688 -1219.28 GPRESSAVG: 3701700 795.972 -21.2627 181.32 -16.185 462.361 -17.4756 206.914 -40.7504 -1219.57 ENERGY: 3701700 6518.1288 12307.4429 5050.7977 248.0675 -113163.7762 1139.5020 1.9392 0.0000 34996.4913 -52901.4069 306.6175 -87897.8981 -52712.4526 309.5794 -12651.2721 -214.2110 456667.8349 15.9802 12.9203 SMD 3701800 -12.4121 -4.99237 -30.7237 0 0 -318.329 PRESSURE: 3701800 -11602.7 -195.45 432.269 -195.45 -11692.3 -254.53 441.933 -282.032 -12789.3 GPRESSURE: 3701800 828.479 51.0753 201.293 -42.4103 843.743 -24.2662 193.436 -344.037 -699.097 PRESSAVG: 3701800 764.186 -4.51619 171.983 -4.51619 422.422 -85.9229 185.545 -108.723 -1124.69 GPRESSAVG: 3701800 758.329 -7.75157 172.837 -7.37572 428.258 -93.1448 188.43 -108.712 -1123.08 ENERGY: 3701800 6421.4661 12279.5542 5036.9706 238.2768 -113422.2048 1318.8558 2.1579 0.0000 35338.2108 -52786.7126 309.6114 -88124.9234 -52599.5843 310.0214 -12028.0853 324.3750 455550.7682 20.6407 21.1691 SMD 3701900 -12.2291 -5.01982 -30.7798 0 0 -299.187 PRESSURE: 3701900 -11955.2 64.1531 442.043 64.1531 -11929.1 80.7624 450.174 57.3469 -13865.1 GPRESSURE: 3701900 581.52 12.3996 208.627 137.402 188.507 230.299 174.704 90.6029 -1821.5 PRESSAVG: 3701900 780.608 -43.774 178.978 -43.774 452.48 -70.7391 189.21 -94.2589 -1185.26 GPRESSAVG: 3701900 791.947 -48.621 181.504 -44.0575 441.441 -68.7402 169.605 -90.741 -1195.14 ENERGY: 3701900 6444.1144 12214.9214 4993.2121 255.0380 -113405.7399 1035.3102 1.6386 0.0000 35631.5892 -52829.9160 312.1818 -88461.5052 -52640.0925 310.4861 -12583.1055 -350.4899 456080.3987 15.9437 12.7497 SMD 3702000 -11.5225 -5.21419 -31.1996 0 0 -153.676 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3702000 -11579.6 -210.994 258.535 -210.994 -11523.9 89.7938 259.329 67.963 -12753.5 GPRESSURE: 3702000 889.24 -247.635 48.8562 -163.63 563.952 13.3351 63.8297 123.749 -674.264 PRESSAVG: 3702000 657.266 -22.2637 144.88 -22.2637 586.121 7.31581 147.032 -13.8715 -1197.72 GPRESSAVG: 3702000 655.142 -14.849 144.749 -28.4145 590.06 8.9993 160.012 -13.7478 -1187.04 TIMING: 3702000 CPU: 56071.6, 0.0228945/step Wall: 56071.6, 0.0228945/step, 22.6211 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3702000 6449.9065 12164.1607 5059.5997 242.1256 -113298.0078 1251.1745 1.3165 0.0000 35246.7061 -52883.0181 308.8097 -88129.7242 -52697.6333 310.1477 -11952.3205 259.6426 454928.4202 15.2233 19.3874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3702000 WRITING COORDINATES TO DCD FILE AT STEP 3702000 WRITING COORDINATES TO RESTART FILE AT STEP 3702000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3702000 FINISHED WRITING RESTART VELOCITIES SMD 3702100 -11.7301 -4.83702 -31.0875 0 0 -192.98 PRESSURE: 3702100 -11838.2 -136.466 472.311 -136.466 -11269.8 -91.8712 474.388 -118.091 -13153.8 GPRESSURE: 3702100 450.586 -19.4615 303.805 -220.131 794.065 -200.657 155.183 2.01662 -1060.22 PRESSAVG: 3702100 649.54 -53.1223 65.1526 -53.1223 550.896 -14.1871 66.6673 -38.4489 -1174.65 GPRESSAVG: 3702100 643.446 -44.1931 70.6967 -62.5378 554.725 -15.6641 60.8028 -48.4795 -1175.52 ENERGY: 3702100 6436.8484 12401.1763 5005.2031 243.7953 -113412.1239 1298.4563 1.4451 0.0000 35156.5904 -52868.6091 308.0202 -88025.1994 -52682.2423 309.1518 -12087.2847 61.4768 455205.3281 8.5945 7.5502 SMD 3702200 -11.9691 -5.10104 -30.7184 0 0 -321.554 PRESSURE: 3702200 -11694.5 -192.864 200.3 -192.864 -11308.3 -101.932 211.802 -130.38 -13158 GPRESSURE: 3702200 696.449 58.3757 30.9119 -171.406 789.456 -125.809 133.739 86.9989 -970.076 PRESSAVG: 3702200 631.788 -80.9052 128.316 -80.9052 570.433 39.6998 136.131 16.082 -1192.44 GPRESSAVG: 3702200 629.062 -83.3455 128.122 -79.3533 563.476 38.6903 140.644 23.273 -1190.02 ENERGY: 3702200 6447.3397 12328.2040 5035.9386 236.6864 -113341.2310 1350.9831 2.1319 0.0000 35095.4867 -52844.4606 307.4848 -87939.9473 -52662.8779 309.6500 -12053.5996 171.9431 455883.0901 3.2586 0.8400 SMD 3702300 -12.1008 -4.96313 -30.9118 0 0 -254.727 PRESSURE: 3702300 -11072.8 79.3208 -488.902 79.3208 -11408.6 100.536 -473.212 72.9099 -12698.4 GPRESSURE: 3702300 1195.88 31.0178 -368.476 -79.5887 545.874 179.632 -305.106 97.2523 -324.196 PRESSAVG: 3702300 592.225 -116.567 28.2912 -116.567 455.125 112.301 40.1409 83.508 -1051.65 GPRESSAVG: 3702300 601.39 -122.268 32.8541 -115.346 458.671 111.362 51.7515 96.343 -1055.34 ENERGY: 3702300 6431.5489 12195.3192 5074.6239 230.3200 -113436.8792 1436.8045 3.1746 0.0000 35055.7499 -53009.3381 307.1367 -88065.0881 -52822.1721 309.1150 -11726.6280 472.5198 455472.9980 -1.4338 1.5727 SMD 3702400 -11.8029 -4.67293 -31.5489 0 0 -33.7346 PRESSURE: 3702400 -11635.2 188.673 -46.1382 188.673 -11847.6 -115.881 -32.0523 -143.977 -13160.5 GPRESSURE: 3702400 396.272 180.575 113.147 53.7271 355.76 -52.3921 58.723 -88.6258 -1096.05 PRESSAVG: 3702400 677.09 -18.943 41.6071 -18.943 435.966 -22.2307 58.1833 -51.9029 -1135.21 GPRESSAVG: 3702400 676.4 -18.9731 51.9484 -16.3629 432.346 -21.8417 38.0698 -58.1802 -1139.13 ENERGY: 3702400 6382.2730 12243.2404 5067.9674 235.0832 -113204.7416 1071.5532 2.8353 0.0000 35173.5984 -53028.1907 308.1692 -88201.7891 -52838.1046 308.8056 -12214.4185 -114.6720 455729.3186 -7.3856 -10.1266 SMD 3702500 -11.7771 -5.11398 -31.4226 0 0 -77.9512 PRESSURE: 3702500 -11638.2 -5.49893 174.202 -5.49893 -12227.4 -294.296 189.138 -320.87 -13728.8 GPRESSURE: 3702500 572.003 -43.1303 187.366 73.0964 173.048 -58.5045 259.88 -194.965 -1459.94 PRESSAVG: 3702500 641.777 -47.75 130.176 -47.75 500.31 -107.907 144.032 -132.941 -1179.19 GPRESSAVG: 3702500 635.634 -53.5719 120.32 -38.4602 503.272 -102.778 150.342 -133.759 -1172.2 ENERGY: 3702500 6490.4912 12225.4653 5103.8215 262.7489 -113387.0503 1190.3382 2.7172 0.0000 35027.0316 -53084.4366 306.8851 -88111.4682 -52897.0107 308.9272 -12531.4715 -238.2952 455399.9744 -12.3662 -11.0977 SMD 3702600 -11.7436 -5.24797 -30.9865 0 0 -229.802 PRESSURE: 3702600 -11804.3 14.1596 -97.1978 14.1596 -11729.2 -453.851 -88.0935 -472.104 -13168.3 GPRESSURE: 3702600 564.908 -20.3256 -122.334 160.917 475.703 -411.942 -38.1654 -324.07 -969.72 PRESSAVG: 3702600 632.246 -79.319 110.655 -79.319 505.683 -64.432 122.407 -90.6627 -1118.5 GPRESSAVG: 3702600 633.575 -75.7434 102.575 -75.7825 509.839 -70.1644 127.697 -103.987 -1127.39 ENERGY: 3702600 6392.2357 12286.8165 5018.4373 252.5795 -113184.9908 1100.7413 1.7466 0.0000 35175.4379 -52956.9961 308.1853 -88132.4339 -52761.1440 308.9338 -12233.9067 23.6306 455512.8477 6.4778 5.3412 SMD 3702700 -11.5126 -5.11257 -31.5955 0 0 -18.5808 PRESSURE: 3702700 -11069.8 -92.7452 -462.576 -92.7452 -11719.6 -199.295 -461.892 -219.536 -12665.3 GPRESSURE: 3702700 1189.25 31.8729 -77.1723 42.1219 678.874 -131.423 9.81964 -91.4496 -478.598 PRESSAVG: 3702700 561.329 -19.2932 13.9202 -19.2932 492.376 -130.303 20.9632 -151.861 -1089.45 GPRESSAVG: 3702700 565.915 -13.9585 24.9383 -24.7633 497.913 -128.718 20.4758 -129.925 -1092.74 ENERGY: 3702700 6335.7298 12433.8734 5061.9933 249.0544 -113128.6568 974.4827 1.5443 0.0000 35159.4790 -52912.4997 308.0455 -88071.9787 -52727.9886 309.5452 -11818.2287 463.1763 454358.9442 -11.9136 -9.6372 SMD 3702800 -11.3346 -5.42373 -31.9441 0 -0 102.181 PRESSURE: 3702800 -11747.6 -169.074 327.477 -169.074 -11911.3 4.05636 329.374 -11.8611 -13496.1 GPRESSURE: 3702800 739.517 245.377 286.651 -48.1008 492.827 21.2602 522.84 -87.2571 -1285.71 PRESSAVG: 3702800 645.369 -21.3914 116.591 -21.3914 483.81 -86.5705 117.012 -103.744 -1124.05 GPRESSAVG: 3702800 644.251 -15.4686 101.22 -28.5922 476.617 -82.6563 121.588 -127.031 -1115.94 ENERGY: 3702800 6354.6234 12216.9568 5015.2151 257.8588 -113269.3086 1117.4123 1.1602 0.0000 35340.2012 -52965.8809 309.6289 -88306.0821 -52781.2472 309.7067 -12384.9699 -17.7871 454561.5256 1.7105 1.6429 SMD 3702900 -11.5166 -5.20304 -31.456 0 0 -67.7324 PRESSURE: 3702900 -12304.1 149.561 316.588 149.561 -11963.7 -211.56 322.55 -228.986 -13658.9 GPRESSURE: 3702900 73.4022 189.05 418.349 95.1931 66.0226 -312.786 369.354 -187.847 -1617.02 PRESSAVG: 3702900 671.317 -66.5204 211.592 -66.5204 541.478 22.9104 213.184 8.89891 -1185.08 GPRESSAVG: 3702900 665.982 -78.0179 213.555 -65.2955 535.246 19.9363 193.839 16.3858 -1186.86 ENERGY: 3702900 6385.0343 12373.0387 5033.9474 257.2081 -113161.9907 870.6373 2.0551 0.0000 35258.0328 -52982.0370 308.9090 -88240.0699 -52794.5587 309.5549 -12642.2145 -492.5328 455449.7912 9.2393 4.7887 SMD 3703000 -11.8058 -5.16996 -30.8037 0 0 -294.688 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3703000 -11379.2 434.64 270.946 434.64 -11046.1 -75.2514 280.491 -104.825 -12718.8 GPRESSURE: 3703000 1021.08 368.773 140.974 142.737 1060.03 -106.16 214.345 5.325 -841.128 PRESSAVG: 3703000 652.657 -32.0675 212.402 -32.0675 426.703 18.4724 220.798 -4.69392 -1118.2 GPRESSAVG: 3703000 654.858 -30.2885 217.728 -35.0294 428.796 18.1275 230.207 1.06584 -1120.28 TIMING: 3703000 CPU: 56094.6, 0.0229734/step Wall: 56094.6, 0.0229734/step, 22.6926 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3703000 6432.0447 12262.1667 5004.6368 256.0017 -113267.4939 1157.0265 1.8248 0.0000 35164.1460 -52989.6467 308.0864 -88153.7927 -52803.8515 309.4081 -11714.7135 413.3281 455426.8330 -12.9468 -12.2079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3703000 WRITING COORDINATES TO DCD FILE AT STEP 3703000 WRITING COORDINATES TO RESTART FILE AT STEP 3703000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3703000 FINISHED WRITING RESTART VELOCITIES SMD 3703100 -12.2004 -5.17141 -30.9316 0 0 -250.619 PRESSURE: 3703100 -11363 291.8 771.856 291.8 -10873.5 475.195 781.276 443.876 -12828.4 GPRESSURE: 3703100 609.201 320.368 373.29 126.804 893.476 225.362 217.703 257.625 -677.257 PRESSAVG: 3703100 567.604 67.7464 250.994 67.7464 498.531 57.1902 262.884 28.6163 -1104.45 GPRESSAVG: 3703100 561.989 74.7084 238.281 68.4692 497 60.9941 269.779 29.8546 -1105.49 ENERGY: 3703100 6449.8664 12305.4052 4917.5509 238.5287 -113300.1583 1088.9874 2.1466 0.0000 35403.1326 -52894.5406 310.1802 -88297.6732 -52708.7253 309.4482 -11688.3343 275.1400 454990.0976 -12.7705 -15.4999 SMD 3703200 -12.0452 -5.21283 -31.012 0 0 -223.034 PRESSURE: 3703200 -10927.5 130.7 455.755 130.7 -11194.4 268.751 469.945 243.607 -12536 GPRESSURE: 3703200 1203.75 -1.9072 278.681 50.5891 822.466 254.962 122.01 92.2129 -685.055 PRESSAVG: 3703200 610.852 -8.04327 202.636 -8.04327 467.396 109.36 215.406 81.6164 -1045.84 GPRESSAVG: 3703200 615.052 -13.3695 212.368 -7.15216 471.747 108.538 209.785 71.0364 -1039.44 ENERGY: 3703200 6401.3073 12096.4928 4888.3022 252.2398 -113323.8043 1247.8845 1.9751 0.0000 35429.8407 -53005.7619 310.4142 -88435.6026 -52821.6697 309.7478 -11552.6262 447.0532 455415.9725 10.8026 15.7875 LDB: ============= START OF LOAD BALANCING ============== 56106.9 LDB: ============== END OF LOAD BALANCING =============== 56106.9 SMD 3703300 -11.997 -5.66507 -30.7241 0 0 -323.389 PRESSURE: 3703300 -12095.2 99.5291 152.494 99.5291 -11642.4 -232.668 163.422 -259.149 -13325.3 GPRESSURE: 3703300 282.568 156.357 -5.82142 163.17 454.469 -97.5459 188.232 -80.7542 -1238.35 PRESSAVG: 3703300 627.014 -28.3648 207.328 -28.3648 435.724 83.8763 218.764 56.637 -992.606 GPRESSAVG: 3703300 635.57 -31.1139 205.352 -23.0313 438.576 73.5345 230.592 59.9826 -996.279 ENERGY: 3703300 6449.6178 12148.6748 5010.1691 259.2601 -113485.9782 1262.2644 1.7181 0.0000 35267.3101 -53086.9638 308.9902 -88354.2739 -52903.3904 309.5526 -12354.3030 -167.1043 455720.7842 23.3772 25.9555 LDB: ============= START OF LOAD BALANCING ============== 56109.2 LDB: TIME 56109.2 LOAD: AVG 1.50969 MAX 1.54417 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22856 LDB: TIME 56109.2 LOAD: AVG 1.50969 MAX 1.54417 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22856 LDB: ============== END OF LOAD BALANCING =============== 56109.2 SMD 3703400 -11.9376 -5.63932 -30.531 0 0 -390.808 PRESSURE: 3703400 -12139.5 13.2939 392.757 13.2939 -11800 -273.302 398.817 -298.765 -13432.6 GPRESSURE: 3703400 410.722 -9.40102 209.708 26.306 408.138 -124.634 264.216 -9.86 -1259.59 PRESSAVG: 3703400 717.567 64.5533 124.79 64.5533 345.294 -25.7744 133.301 -51.3854 -1175.58 GPRESSAVG: 3703400 718.225 72.9644 123.929 69.1266 346.984 -18.6695 122.93 -47.4703 -1171.08 ENERGY: 3703400 6426.2947 12215.3236 5010.0366 254.7152 -113320.6618 1098.0159 1.4434 0.0000 35135.1674 -53179.6649 307.8325 -88314.8323 -52994.5035 308.9820 -12457.3519 -146.9112 455641.1355 -37.5730 -35.2909 SMD 3703500 -12.1034 -5.65086 -31.0366 0 0 -215.523 PRESSURE: 3703500 -11506.8 291.39 352.853 291.39 -11789.9 373.017 356.404 359.13 -13205.3 GPRESSURE: 3703500 825.673 201.101 151.161 32.9476 399.515 296.364 229.928 375.663 -965.851 PRESSAVG: 3703500 715.319 59.4674 163.059 59.4674 334.243 37.5252 167.393 16.3747 -1037.25 GPRESSAVG: 3703500 708.241 52.0748 161.556 57.746 334.458 44.6851 167.033 9.44339 -1047.26 ENERGY: 3703500 6448.2207 12207.9670 4979.9347 234.3552 -113675.6556 1284.3531 1.1028 0.0000 35295.5016 -53224.2205 309.2372 -88519.7221 -53044.7719 308.7897 -12167.3409 86.4455 454834.9400 4.1034 -1.5215 SMD 3703600 -12.0781 -5.3509 -31.2628 0 0 -137.275 PRESSURE: 3703600 -11554.6 254.508 255.309 254.508 -11757.8 -234.109 257.208 -256.54 -13257.2 GPRESSURE: 3703600 638.806 68.0617 195.301 -11.7877 336.214 -86.1957 165.724 -118.095 -1017.05 PRESSAVG: 3703600 818.607 60.0842 185.489 60.0842 190.699 -35.1503 186.286 -50.4961 -1083.59 GPRESSAVG: 3703600 812.236 73.4718 192.991 46.8796 188.475 -39.2774 195.158 -43.2186 -1075.67 ENERGY: 3703600 6460.8839 12111.4541 4961.6018 263.8042 -113713.3178 1456.2054 1.0973 0.0000 35267.9444 -53190.3266 308.9958 -88458.2710 -53002.6507 308.7260 -12189.8371 -14.0086 455083.6021 -24.7610 -24.9857 SMD 3703700 -12.3123 -5.53819 -30.5331 0 0 -391.133 PRESSURE: 3703700 -11492.7 43.4085 234.332 43.4085 -11400.8 603.293 235.476 572.145 -12681 GPRESSURE: 3703700 779.8 44.5314 79.6448 8.27003 761.915 272 125.756 328.781 -483.146 PRESSAVG: 3703700 655.345 11.784 166.278 11.784 404.107 36.6534 167.629 13.5533 -1017.24 GPRESSAVG: 3703700 659.651 -0.236774 173.684 21.8491 407.581 35 162.896 5.11441 -1025.27 ENERGY: 3703700 6270.3722 12245.1875 5009.9007 248.5881 -113577.6951 1263.5573 1.5458 0.0000 35328.5927 -53209.9508 309.5272 -88538.5435 -53014.7791 309.0787 -11858.1933 352.8564 455245.8733 14.0718 13.9877 SMD 3703800 -12.6084 -5.20378 -30.3354 0 0 -460.166 PRESSURE: 3703800 -11674.6 120.299 312.22 120.299 -12571.4 58.65 316.095 25.9587 -13089.6 GPRESSURE: 3703800 746.552 113.498 188.061 112.414 42.7662 9.96091 141.302 -191.395 -1065.26 PRESSAVG: 3703800 723.711 74.3328 154.724 74.3328 333.231 19.4791 158.585 -11.947 -967.399 GPRESSAVG: 3703800 726.718 75.3117 144.014 71.0806 331.971 22.3411 168.338 0.615088 -971.056 ENERGY: 3703800 6465.2810 12341.3079 4974.3481 241.8883 -113628.8956 1299.6605 1.6231 0.0000 35063.1572 -53241.6295 307.2016 -88304.7867 -53055.9087 308.7460 -12445.1936 -91.9819 455712.0069 29.8477 29.2109 SMD 3703900 -12.034 -5.40188 -30.8472 0 0 -282.726 PRESSURE: 3703900 -11207.6 -165.958 332.877 -165.958 -11531 -58.8315 327.444 -100.71 -13208.7 GPRESSURE: 3703900 1066.94 108.61 19.0602 91.1677 798.489 -200.521 302.191 -146.291 -1047.24 PRESSAVG: 3703900 742.183 -6.56056 164.791 -6.56056 375.968 -3.7758 165.933 -38.8554 -1136.64 GPRESSAVG: 3703900 734.69 10.358 170.907 -8.67094 376.728 -6.19311 158.168 -46.76 -1130.27 ENERGY: 3703900 6399.7321 12221.3999 4946.9055 253.2761 -113587.6514 1318.0267 3.4424 0.0000 35219.1512 -53225.7175 308.5683 -88444.8687 -53040.1574 307.9351 -11982.4510 272.7290 455544.5667 -6.1621 -6.2850 SMD 3704000 -12.0273 -5.19897 -30.9665 0 0 -241.62 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3704000 -11324.2 -202.741 351.547 -202.741 -11322.5 -2.87963 354.181 -37.3273 -13402.3 GPRESSURE: 3704000 747.85 28.5557 163.11 -110.988 622.176 22.9338 300.338 1.41955 -1231.89 PRESSAVG: 3704000 683.77 -1.08401 191.224 -1.08401 438.34 -25.4223 189.064 -58.3466 -1078.48 GPRESSAVG: 3704000 685.949 -18.3213 188.941 -2.17233 434.507 -19.3945 183.374 -49.2996 -1083.53 TIMING: 3704000 CPU: 56117.7, 0.0231295/step Wall: 56117.7, 0.0231295/step, 22.8404 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3704000 6428.3460 12244.0778 4956.9952 255.4245 -113413.6132 1129.4308 3.5391 0.0000 35133.2377 -53262.5622 307.8156 -88395.7999 -53075.5380 308.8103 -12016.3653 46.0450 455482.8298 14.5446 12.3079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3704000 WRITING COORDINATES TO DCD FILE AT STEP 3704000 WRITING COORDINATES TO RESTART FILE AT STEP 3704000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3704000 FINISHED WRITING RESTART VELOCITIES SMD 3704100 -12.0423 -5.35686 -30.6803 0 0 -341.373 PRESSURE: 3704100 -11719.3 254.539 374.859 254.539 -12001.2 77.6237 383.701 36.2786 -13164.5 GPRESSURE: 3704100 555.092 74.8795 276.366 176.176 182.084 51.4318 322.733 26.1953 -1131.6 PRESSAVG: 3704100 743.185 -6.07742 116.455 -6.07742 403.289 -20.5127 121.957 -57.4495 -1115.54 GPRESSAVG: 3704100 748.057 -13.0432 112.572 0.223597 400.707 -23.1424 132.194 -67.5117 -1114.64 ENERGY: 3704100 6373.7318 12187.1855 5020.6499 249.0166 -113405.5364 1055.0499 3.9534 0.0000 35270.8908 -53245.0585 309.0216 -88515.9493 -53054.6611 307.8975 -12294.9833 -131.4746 456069.9996 10.3119 11.3760 SMD 3704200 -11.7285 -5.61945 -30.7299 0 0 -324.496 PRESSURE: 3704200 -11309.1 247.147 460.873 247.147 -11807.3 9.30018 470.563 -25.9542 -12924.6 GPRESSURE: 3704200 944.295 29.4819 335.034 150.301 478.363 -36.6562 164.712 -16.2616 -685.18 PRESSAVG: 3704200 665.953 46.0988 145.808 46.0988 386.388 -77.7895 158.512 -117.449 -1107.36 GPRESSAVG: 3704200 665.968 58.6329 139.666 41.5042 385.654 -79.6213 162.577 -107.666 -1105.81 ENERGY: 3704200 6379.8771 12256.4215 5003.1721 245.1754 -113629.4050 1382.6320 4.4277 0.0000 35079.5259 -53278.1734 307.3450 -88357.6993 -53094.7879 308.2840 -12013.6498 245.8259 456257.2744 -18.3382 -18.0618 SMD 3704300 -11.9778 -5.38358 -30.9393 0 0 -252.09 PRESSURE: 3704300 -11970.3 124.999 254.761 124.999 -11705.4 318.21 262.36 284.009 -13484.8 GPRESSURE: 3704300 132.094 -66.1888 151.717 39.613 315.489 198.744 183.613 176.638 -1165.85 PRESSAVG: 3704300 686.401 39.975 230.877 39.975 353.712 50.9832 238.688 15.6088 -1038.2 GPRESSAVG: 3704300 687.59 39.3144 234.592 32.324 351.292 52.1008 229.465 7.76716 -1036.56 ENERGY: 3704300 6362.4853 12148.7718 5063.8988 275.3870 -113352.1129 1255.5198 4.5726 0.0000 35073.9458 -53167.5318 307.2961 -88241.4776 -52982.9447 308.5019 -12386.8161 -239.4239 456522.5692 0.6361 0.7736 SMD 3704400 -12.2116 -5.223 -30.9075 0 0 -263.492 PRESSURE: 3704400 -11362 220.595 578.583 220.595 -11554.7 63.4859 575.516 18.1777 -12987.9 GPRESSURE: 3704400 881.411 -178.784 185.747 8.0128 717.746 -52.3773 290.001 -152.547 -722.63 PRESSAVG: 3704400 677.671 11.7108 193.527 11.7108 429.985 61.8988 195.786 23.465 -1119.47 GPRESSAVG: 3704400 671.114 4.92864 189.271 15.6422 429.453 56.4833 202.375 28.3867 -1116.42 ENERGY: 3704400 6464.5566 12287.2855 4980.6145 240.8244 -113708.0582 1324.2542 4.6542 0.0000 35197.7776 -53208.0913 308.3810 -88405.8688 -53030.3475 308.3645 -11968.2338 292.1757 455591.1084 -3.9376 -5.2826 SMD 3704500 -11.9517 -5.4075 -30.8178 0 0 -295.018 PRESSURE: 3704500 -11964.2 73.5033 253.091 73.5033 -11561.1 -107.144 258.422 -141.183 -13311.4 GPRESSURE: 3704500 387.343 -45.3282 356.236 -17.9332 161.874 -98.8827 66.1447 -70.597 -1357.93 PRESSAVG: 3704500 604.665 56.7386 214.329 56.7386 378.632 120.559 211.385 76.0181 -1072.79 GPRESSAVG: 3704500 610.138 67.9943 223.088 62.6742 383.487 107.505 199.354 85.4916 -1069.14 ENERGY: 3704500 6399.6553 12201.8707 5035.2563 254.5329 -113412.3790 1154.0878 3.2588 0.0000 35202.1610 -53161.5561 308.4194 -88363.7171 -52984.0273 308.8193 -12278.8914 -269.5703 456738.8952 -29.8322 -25.1719 SMD 3704600 -12.0452 -5.6411 -31.0071 0 0 -229.589 PRESSURE: 3704600 -11323.9 223.799 483.191 223.799 -11853.6 216.115 485.478 193.671 -12939.4 GPRESSURE: 3704600 657.787 18.3213 314.441 28.6123 81.1963 354.551 338.883 260.836 -1134.03 PRESSAVG: 3704600 635.068 42.4292 174.934 42.4292 394.649 30.4957 179.955 0.9482 -996.625 GPRESSAVG: 3704600 637.079 35.7198 173.26 38.0676 395.735 34.5262 187.148 -4.48926 -1004.13 ENERGY: 3704600 6410.1481 12147.2399 4955.3499 265.2914 -113204.4612 1029.4525 1.9362 0.0000 35284.3291 -53110.7139 309.1393 -88395.0430 -52932.3855 308.8511 -12038.9593 -131.6832 456608.1294 11.0309 9.5617 SMD 3704700 -12.1715 -5.63052 -30.6455 0 0 -355.569 PRESSURE: 3704700 -11853.3 274.216 90.2192 274.216 -11848 214.183 98.8272 203.798 -12933.6 GPRESSURE: 3704700 479.571 169.967 -18.6778 -77.2807 454.177 26.2119 2.86432 230.221 -796.095 PRESSAVG: 3704700 687.3 -74.4537 135.708 -74.4537 314.051 55.1296 142.645 37.7798 -941.026 GPRESSAVG: 3704700 684.175 -75.1474 132.039 -67.5514 317.957 61.9919 140.435 27.3761 -937.727 ENERGY: 3704700 6427.8210 12231.7433 5032.2870 256.3057 -113467.7423 1139.9205 0.8824 0.0000 35329.1224 -53049.6600 309.5318 -88378.7824 -52868.7640 309.6748 -12211.6033 45.8841 456576.4610 20.1083 21.4684 SMD 3704800 -12.436 -5.48695 -30.4785 0 0 -413.924 PRESSURE: 3704800 -11538.5 206.464 330.789 206.464 -11557 -42.6088 340.49 -47.5587 -12811.4 GPRESSURE: 3704800 673.054 104.945 153.742 104.472 409.331 -58.5214 265.849 52.3945 -644.14 PRESSAVG: 3704800 566.899 -51.0809 120.948 -51.0809 390.191 15.206 130.292 9.85695 -924.532 GPRESSAVG: 3704800 575.319 -44.8335 115.68 -54.7935 381.063 6.72163 133.473 16.7206 -918.768 ENERGY: 3704800 6422.7547 12324.0945 5011.2037 262.1034 -113619.4008 1404.0439 1.2533 0.0000 35223.7464 -52970.2010 308.6086 -88193.9474 -52793.2429 309.4734 -11968.9364 146.0818 455184.9308 10.8529 12.5380 SMD 3704900 -12.0427 -5.70214 -30.5274 0 0 -397.277 PRESSURE: 3704900 -11081.8 113.237 7.91793 113.237 -12189.4 366.491 13.9155 354.294 -12776.8 GPRESSURE: 3704900 850.785 147.127 94.1793 -175.302 33.4533 187.587 96.999 222.215 -575.887 PRESSAVG: 3704900 663.844 4.94851 167.314 4.94851 247.231 113.11 177.04 103.108 -867.464 GPRESSAVG: 3704900 652.79 3.73402 172.148 9.61133 256.939 127.913 180.67 86.8463 -867.937 ENERGY: 3704900 6300.5928 12270.8748 5057.2173 254.0183 -113475.3831 1314.5810 0.6035 0.0000 35296.9605 -52980.5349 309.2500 -88277.4953 -52790.4448 309.7876 -12016.0308 102.7837 455427.2527 14.5371 13.9308 SMD 3705000 -12.0978 -5.56961 -30.954 0 0 -249.426 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3705000 -11951.4 89.6144 89.3055 89.6144 -12637.3 330.26 91.1971 322.632 -13440.4 GPRESSURE: 3705000 393.833 180.859 86.459 67.2701 -3.35481 155.881 58.9567 337.189 -891.113 PRESSAVG: 3705000 617.864 -49.7866 90.8505 -49.7866 274.094 70.1493 94.125 60.542 -847.694 GPRESSAVG: 3705000 624.538 -57.304 95.4159 -41.8246 278.408 63.3582 98.1775 75.372 -856.331 TIMING: 3705000 CPU: 56140.8, 0.0230208/step Wall: 56140.8, 0.0230208/step, 22.7266 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3705000 6384.8273 12207.5018 5064.9816 261.4224 -113312.6823 1119.7395 0.3658 0.0000 35271.4338 -53002.4101 309.0264 -88273.8439 -52813.9241 309.4475 -12676.3920 -166.8784 456330.2650 14.7548 15.5385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3705000 WRITING COORDINATES TO DCD FILE AT STEP 3705000 WRITING COORDINATES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART VELOCITIES SMD 3705100 -12.0994 -5.66779 -30.9259 0 0 -259.545 PRESSURE: 3705100 -11544.3 -221.856 2.11419 -221.856 -11597.4 283.341 8.32965 274.403 -13286 GPRESSURE: 3705100 1010.11 36.8293 -60.9342 64.7302 813.587 240.591 31.9261 251.867 -729.85 PRESSAVG: 3705100 686.811 29.4575 150.176 29.4575 327.847 63.0311 155.924 55.308 -1062.4 GPRESSAVG: 3705100 682.48 45.1025 149.347 17.9901 324.584 73.2658 139.412 48.885 -1053.1 ENERGY: 3705100 6382.1012 12296.1618 4994.7759 231.8505 -113616.5339 1388.3215 0.8734 0.0000 35294.5940 -53027.8557 309.2293 -88322.4496 -52848.1653 309.6764 -12142.5674 364.6171 454509.2748 -15.9124 -15.3448 SMD 3705200 -11.7996 -5.78103 -31.3709 0 0 -105.295 PRESSURE: 3705200 -11997 1.48757 132.683 1.48757 -11393.1 -7.48487 135.615 -15.6284 -12685.3 GPRESSURE: 3705200 592.88 114.115 75.9359 -31.379 697.848 6.14413 70.7434 138.343 -729.222 PRESSAVG: 3705200 678.408 -62.6013 124.349 -62.6013 413.166 81.264 127.514 71.2572 -1080.83 GPRESSAVG: 3705200 678.2 -70.4648 128.828 -66.3117 411.071 87.5592 132.747 67.7813 -1088.67 ENERGY: 3705200 6370.5713 12338.3373 5038.9432 256.6160 -113480.3235 1339.1765 1.5454 0.0000 35170.8161 -52964.3177 308.1448 -88135.1339 -52778.8229 309.8260 -12025.1398 187.1684 454790.7647 3.5819 0.2000 SMD 3705300 -11.7564 -6.06567 -31 0 0 -234.504 PRESSURE: 3705300 -12418.9 -299.986 87.6569 -299.986 -12442.8 -524.671 89.5835 -540.392 -13672.2 GPRESSURE: 3705300 110.878 -308.287 14.6015 -221.749 -200.856 -292.975 58.9487 -170.518 -1674.56 PRESSAVG: 3705300 614.828 -64.9266 75.0919 -64.9266 461.199 -79.7603 75.8598 -94.7281 -1039.98 GPRESSAVG: 3705300 622.683 -67.4458 70.5208 -65.8683 453.378 -83.9533 79.9546 -74.5954 -1043.21 ENERGY: 3705300 6445.3709 12272.7637 5081.9322 277.6863 -113012.8514 764.3971 3.0418 0.0000 35293.8642 -52873.7952 309.2229 -88167.6594 -52687.7998 309.5668 -12844.6109 -588.1788 455463.1054 12.0159 10.9503 SMD 3705400 -11.8819 -5.45276 -31.0729 0 0 -209.526 PRESSURE: 3705400 -10951.4 -163.823 463.687 -163.823 -11899.9 -40.5114 468.991 -44.5008 -13003 GPRESSURE: 3705400 991.759 -167.404 445.157 1.20242 377.945 19.4443 424.501 82.1042 -962.894 PRESSAVG: 3705400 685.617 -18.9061 245.42 -18.9061 422.362 -36.6592 247.813 -44.367 -961.172 GPRESSAVG: 3705400 674.871 -36.3354 249.007 -1.50554 430.577 -45.7647 249.418 -47.637 -960.259 ENERGY: 3705400 6410.1737 12333.7556 5026.6704 246.5651 -113408.7654 1178.3475 2.3877 0.0000 35286.2418 -52924.6236 309.1561 -88210.8654 -52733.3842 310.4286 -11951.4203 135.6032 455450.1768 48.9355 48.3963 SMD 3705500 -12.1066 -5.5557 -31.2284 0 0 -155.849 PRESSURE: 3705500 -12082.8 -3.82918 135.404 -3.82918 -11532.9 -315.731 140.453 -311.043 -13503.6 GPRESSURE: 3705500 167.413 -34.1611 40.3252 43.7214 443.487 -273.598 71.6806 91.9635 -1369.03 PRESSAVG: 3705500 656.884 113.766 148.926 113.766 358.536 -20.2805 155 -20.4956 -1065.47 GPRESSAVG: 3705500 656.996 121.684 145.488 109.372 361.926 -15.2276 147.567 -32.3576 -1062.45 ENERGY: 3705500 6428.0248 12148.6983 5046.3155 258.4181 -113145.4583 971.3475 1.5319 0.0000 35337.2415 -52953.8806 309.6029 -88291.1222 -52764.9267 309.4013 -12373.1195 -252.7112 455570.2418 -16.6836 -14.5109 SMD 3705600 -12.0176 -5.79337 -30.9976 0 0 -236.353 PRESSURE: 3705600 -11645.7 212.455 -128.346 212.455 -11471.2 -205.601 -131.882 -215.869 -13069.2 GPRESSURE: 3705600 948.234 41.2025 -138.044 -52.1412 789.778 -259.307 45.8536 -52.9035 -965.101 PRESSAVG: 3705600 658.326 37.7244 103.429 37.7244 372.321 -102.081 103.73 -103.539 -981.004 GPRESSAVG: 3705600 656.077 41.0868 106.624 26.0582 370.535 -100.719 101.899 -100.19 -976.88 ENERGY: 3705600 6357.0590 12245.9240 5077.7599 248.5697 -113556.4747 1292.9602 2.0543 0.0000 35419.2658 -52912.8818 310.3216 -88332.1476 -52726.7649 310.0354 -12062.0108 257.6373 455313.6827 16.5476 16.5774 SMD 3705700 -12.1116 -5.82703 -31.2588 0 0 -145.966 PRESSURE: 3705700 -11008.8 295.874 12.4773 295.874 -11732 -320.037 13.7837 -323.336 -12847.6 GPRESSURE: 3705700 1171.55 122.998 -81.1125 -3.24414 561.79 -98.801 115.862 -236.965 -878.311 PRESSAVG: 3705700 633.149 50.4806 103.624 50.4806 388.731 2.31844 104.041 -6.82082 -1106.3 GPRESSAVG: 3705700 637.225 47.9595 104.885 50.5626 378.75 -1.32308 119.059 0.675224 -1102.78 ENERGY: 3705700 6297.7930 12245.0730 5015.8822 255.1147 -113443.3643 1326.5115 1.9394 0.0000 35346.7065 -52954.3439 309.6859 -88301.0505 -52762.8366 309.6399 -11862.7916 285.0105 455000.9681 -28.1406 -28.9352 SMD 3705800 -12.3189 -5.35331 -31.6547 0 0 -8.79806 PRESSURE: 3705800 -12066.2 317.595 177.538 317.595 -12342.8 11.8035 175.837 9.58183 -13480 GPRESSURE: 3705800 207.246 -17.0352 81.691 19.7259 113.801 127.744 101.904 98.7944 -1496.87 PRESSAVG: 3705800 713.402 70.4721 101.211 70.4721 293.621 15.5769 103.163 15.712 -1140.81 GPRESSAVG: 3705800 716.181 76.2739 91.0116 76.7183 294.838 8.07718 96.6245 21.6982 -1142.65 ENERGY: 3705800 6425.7562 12246.2484 5031.5265 252.4570 -113405.6392 1161.5684 1.1016 0.0000 35396.4411 -52890.5401 310.1216 -88286.9812 -52697.3337 310.5631 -12629.6738 -391.9426 455882.5629 -44.5962 -43.8757 SMD 3705900 -11.9398 -5.69112 -31.457 0 0 -77.807 PRESSURE: 3705900 -11808.6 148.334 352.093 148.334 -12290.2 2.49882 354.669 -1.80652 -13168.6 GPRESSURE: 3705900 611.667 -260.999 340.136 4.46708 269.37 123.209 346.23 -110.679 -1194.87 PRESSAVG: 3705900 796.211 6.87868 191.875 6.87868 287.487 -0.992319 190.753 -4.29448 -1012.53 GPRESSAVG: 3705900 795.714 13.6085 198.148 8.44619 292.125 -0.824749 188.13 -11.9032 -1015.57 ENERGY: 3705900 6457.8985 12432.1400 4984.6132 255.1487 -113235.8139 1074.5849 0.6451 0.0000 35151.6262 -52879.1573 307.9767 -88030.7835 -52692.6455 310.1794 -12422.4712 -104.6107 455662.3234 23.7219 24.0899 SMD 3706000 -11.8892 -5.70976 -31.2694 0 0 -143.324 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3706000 -11325.6 393.927 -240.646 393.927 -12117 73.336 -234.452 63.6482 -12876.1 GPRESSURE: 3706000 713.234 170.606 -254.716 275.987 120.343 110.743 -244.367 45.4845 -941.642 PRESSAVG: 3706000 701.978 92.7615 55.7497 92.7615 258.391 24.2005 61.8925 19.2794 -997.306 GPRESSAVG: 3706000 702.986 81.1843 69.1848 92.5687 258.926 26.5847 59.8416 16.9396 -999.316 TIMING: 3706000 CPU: 56163.7, 0.022925/step Wall: 56163.7, 0.022925/step, 22.6257 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3706000 6397.4344 12457.9089 5008.4091 279.8100 -113109.4015 1077.8809 0.6773 0.0000 35105.2056 -52782.0754 307.5700 -87887.2809 -52593.5175 309.6369 -12106.2422 -36.0219 455602.8672 -12.3125 -12.4683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3706000 WRITING COORDINATES TO DCD FILE AT STEP 3706000 WRITING COORDINATES TO RESTART FILE AT STEP 3706000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3706000 FINISHED WRITING RESTART VELOCITIES SMD 3706100 -11.6598 -5.98919 -31.2529 0 0 -149.431 PRESSURE: 3706100 -11056.2 -11.0541 -20.1185 -11.0541 -11537.8 -325.641 -22.7533 -333.97 -12633.2 GPRESSURE: 3706100 1110.01 163.613 -54.4553 74.8817 885.557 -263.377 -133.115 -325.698 -512.906 PRESSAVG: 3706100 774.841 80.0095 10.129 80.0095 291.67 53.817 14.4127 45.8095 -1085.97 GPRESSAVG: 3706100 765.278 84.5497 -6.24498 74.8601 293.041 59.4338 21.9864 42.2715 -1084 ENERGY: 3706100 6332.7410 12193.0853 4999.2240 254.7497 -113391.0634 1246.2895 0.5459 0.0000 35516.7279 -52847.7000 311.1755 -88364.4280 -52659.3008 310.2320 -11742.3916 494.2208 454324.3364 -6.4875 -8.5599 SMD 3706200 -12.1644 -6.00126 -31.1479 0 0 -186.239 PRESSURE: 3706200 -10707.4 140.142 350.475 140.142 -12145.2 243.682 352.675 249.02 -13241.7 GPRESSURE: 3706200 1268.1 206.742 197.358 62.1261 165.222 80.2342 243.521 -29.2667 -962.239 PRESSAVG: 3706200 807.162 7.39568 47.873 7.39568 250.097 74.6387 47.5254 71.5888 -1092.62 GPRESSAVG: 3706200 813.854 8.56461 50.9903 8.59282 240.524 73.7211 40.2093 64.5223 -1092.89 ENERGY: 3706200 6363.6667 12259.7679 5040.7133 239.3670 -113230.2311 1057.9227 0.3396 0.0000 35381.1164 -52887.3375 309.9873 -88268.4539 -52704.6387 310.3686 -12031.4437 157.0268 454881.4392 -11.7868 -12.8371 SMD 3706300 -12.1607 -5.94099 -31.0174 0 0 -231.919 PRESSURE: 3706300 -11473.4 -200.454 103.58 -200.454 -12784 271.987 106.669 262.851 -13954.3 GPRESSURE: 3706300 227.466 -56.2535 170.87 -49.7599 -398.543 374.182 348.822 44.3586 -1769.93 PRESSAVG: 3706300 911.442 -48.879 128.662 -48.879 284.175 193.747 131.085 192.399 -1085.95 GPRESSAVG: 3706300 904.627 -50.2825 130.913 -42.7044 295.775 199.133 142.509 187.095 -1086.45 ENERGY: 3706300 6385.4090 12320.2687 5026.2591 237.5421 -112841.4675 818.7469 0.3102 0.0000 35237.4812 -52815.4504 308.7289 -88052.9316 -52623.6050 309.6728 -12737.2466 -647.0038 455016.0162 36.5544 37.9830 SMD 3706400 -11.7362 -5.84966 -31.1881 0 0 -172.976 PRESSURE: 3706400 -11347.4 59.8336 90.5325 59.8336 -12040.7 74.9957 88.3117 74.4624 -13107.7 GPRESSURE: 3706400 647.604 30.1634 114.518 50.5659 52.6929 99.507 150.453 71.7257 -943.947 PRESSAVG: 3706400 886.348 101.951 133.314 101.951 126.494 62.2658 133.67 56.8823 -941.593 GPRESSAVG: 3706400 889.969 100.637 131.299 97.2665 124.041 52.5184 129.347 72.5581 -945.941 ENERGY: 3706400 6383.7781 12211.4848 5025.4656 249.8248 -113247.4418 1034.5062 0.4583 0.0000 35486.0968 -52855.8271 310.9071 -88341.9239 -52676.0626 310.4882 -12165.2678 -81.2165 454620.3490 23.7500 22.6896 SMD 3706500 -12.0363 -5.80316 -31.6061 0 0 -28.0964 PRESSURE: 3706500 -11017.2 312.97 142.814 312.97 -11839.8 51.3147 139.27 44.6259 -13002 GPRESSURE: 3706500 1103.06 97.5481 -14.0366 151.537 281.342 -4.53895 140.437 -167.495 -820.081 PRESSAVG: 3706500 795.838 152.509 101.284 152.509 199.519 111.101 96.0565 105.844 -949.521 GPRESSAVG: 3706500 806.635 152.909 101.258 152.671 197.397 114.863 90.868 89.6434 -946.209 ENERGY: 3706500 6420.0967 12268.0865 4995.0283 230.5710 -113046.0754 1023.5110 0.8828 0.0000 35211.5523 -52896.3467 308.5017 -88107.8990 -52712.8268 309.7586 -11952.9872 188.1075 455524.3012 15.2788 19.2744 SMD 3706600 -11.8925 -6.1468 -31.0016 0 0 -238.437 PRESSURE: 3706600 -11729.2 53.2393 219.371 53.2393 -11712.7 411.794 216.857 410.807 -13793.6 GPRESSURE: 3706600 339.689 -155.244 -101.349 -67.6496 290.612 348.213 -8.48776 207.882 -1430.45 PRESSAVG: 3706600 809.933 28.0769 122.115 28.0769 216.518 10.0311 119.802 4.01552 -1036.53 GPRESSAVG: 3706600 803.895 32.255 121.779 26.7039 225.07 7.81313 120.556 19.0602 -1038.28 ENERGY: 3706600 6478.2394 12439.1439 5013.3312 224.7363 -113272.9593 1030.1256 1.9659 0.0000 35239.9272 -52845.4899 308.7503 -88085.4171 -52666.8580 309.6650 -12411.8205 -266.7166 456039.4738 -3.3597 -3.1043 SMD 3706700 -12.1584 -5.90594 -31.6507 0 0 -13.2927 PRESSURE: 3706700 -12115.5 732.861 70.6751 732.861 -12111.1 255.1 66.166 242.994 -13479.4 GPRESSURE: 3706700 428.789 483.042 12.1934 314.465 174.662 166.624 -62.6102 188.563 -1241.93 PRESSAVG: 3706700 745.725 77.7645 113.65 77.7645 336.774 103.461 108.387 98.0155 -927.56 GPRESSAVG: 3706700 750.889 78.8066 115.515 79.2473 327.091 111.072 107.27 90.6205 -924.53 ENERGY: 3706700 6416.1484 12210.5877 5047.0066 267.4798 -112981.7203 927.5978 1.9500 0.0000 35259.1194 -52851.8307 308.9185 -88110.9500 -52664.8191 310.0790 -12568.6417 -212.8258 455490.6025 51.6463 51.1499 SMD 3706800 -11.6942 -5.76295 -31.8172 0 -0 44.1821 PRESSURE: 3706800 -10990.3 -165.128 7.33569 -165.128 -11686 199.283 -1.70877 188.99 -13276.2 GPRESSURE: 3706800 1203.94 -128.611 126.043 -79.2272 627.846 2.77001 194.515 148.777 -1005.77 PRESSAVG: 3706800 689.713 89.8694 129.112 89.8694 343.043 40.6113 123.186 31.6871 -1051.3 GPRESSAVG: 3706800 682.991 87.1629 127.623 88.8281 345.384 35.9801 126.853 35.522 -1047.95 ENERGY: 3706800 6413.0166 12333.6615 5056.3860 245.3754 -113235.8666 1122.3814 1.1242 0.0000 35174.4644 -52889.4571 308.1768 -88063.9215 -52707.7740 308.9332 -11984.1605 275.3382 455600.1839 -6.1825 -6.5250 SMD 3706900 -12.2627 -5.74514 -30.9179 0 0 -268.574 PRESSURE: 3706900 -11419.3 61.1464 -155.207 61.1464 -12230 330.799 -153.567 311.688 -13467 GPRESSURE: 3706900 556.124 116.915 147.345 78.518 -11.1152 222.14 186.838 71.1302 -1448.46 PRESSAVG: 3706900 718.369 -12.2344 55.1619 -12.2344 327.962 70.4038 53.9636 56.9212 -1048.46 GPRESSAVG: 3706900 717.452 -14.3568 53.982 -9.49715 326.027 75.548 60.5519 60.9109 -1054.94 ENERGY: 3706900 6353.8114 12240.1785 5040.3837 268.6630 -113102.9120 1141.5330 1.0253 0.0000 35225.5760 -52831.7411 308.6246 -88057.3171 -52640.5923 308.7839 -12372.1144 -301.1488 456136.6699 -0.7113 -3.8218 SMD 3707000 -11.8776 -5.93299 -31.3697 0 0 -111.949 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3707000 -11544.7 340.343 290.076 340.343 -11800.8 -47.1134 287.665 -65.4549 -13367.1 GPRESSURE: 3707000 784.839 83.3777 135.997 83.4879 221.525 -8.82827 189.449 -16.984 -1246.61 PRESSAVG: 3707000 737.471 66.7403 117.132 66.7403 279.048 28.2417 117.414 10.7858 -1008.41 GPRESSAVG: 3707000 737.935 62.8579 119.999 54.5518 272.721 18.0424 106.468 6.29635 -1004.97 TIMING: 3707000 CPU: 56186.7, 0.022987/step Wall: 56186.7, 0.022987/step, 22.6806 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3707000 6341.8401 12288.6502 5039.9981 256.6304 -113351.0949 1038.9656 0.8683 0.0000 35584.9577 -52799.1846 311.7733 -88384.1423 -52608.5388 309.8365 -12237.5364 -80.0806 455918.0318 2.7020 1.8963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3707000 WRITING COORDINATES TO DCD FILE AT STEP 3707000 WRITING COORDINATES TO RESTART FILE AT STEP 3707000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3707000 FINISHED WRITING RESTART VELOCITIES SMD 3707100 -11.4886 -6.26903 -31.9356 0 -0 84.2676 PRESSURE: 3707100 -10752.6 222.582 243.151 222.582 -11750.2 37.7759 245.118 14.6536 -13172.9 GPRESSURE: 3707100 1310.67 170.968 210.867 74.7627 209.495 90.0318 155.714 271.178 -960.527 PRESSAVG: 3707100 820.996 64.1032 109.923 64.1032 328.26 45.7083 110.64 24.8707 -1161.48 GPRESSAVG: 3707100 830.106 64.5093 113.59 69.3803 327.114 48.2241 111.506 34.3673 -1163.46 ENERGY: 3707100 6339.1467 12320.4940 5049.0000 248.0929 -113101.6483 1034.6887 1.6690 0.0000 35221.9839 -52886.5731 308.5931 -88108.5570 -52702.3820 309.5620 -11891.9304 186.5463 455897.3256 -4.0737 -2.0787 SMD 3707200 -11.7636 -6.2536 -31.9034 0 -0 72.7324 PRESSURE: 3707200 -11512.8 -124.671 -173.137 -124.671 -11772.3 -264.126 -165.544 -276.758 -13088.1 GPRESSURE: 3707200 491.091 -222.392 -90.3176 -208.512 309.474 -95.7886 -11.799 -30.6694 -1233.75 PRESSAVG: 3707200 780.333 28.4826 117.718 28.4826 267.749 -69.0324 122.292 -87.3518 -1078.63 GPRESSAVG: 3707200 771.803 40.496 114.528 36.5782 276.226 -56.7779 123.525 -96.7998 -1077.71 ENERGY: 3707200 6303.1414 12352.8464 5084.2780 249.2851 -113358.7793 1036.3920 1.1185 0.0000 35519.0046 -52812.7133 311.1954 -88331.7179 -52621.1165 309.6231 -12124.3885 -144.3944 455105.2839 -10.1822 -9.8951 LDB: ============= START OF LOAD BALANCING ============== 56198.9 LDB: ============== END OF LOAD BALANCING =============== 56198.9 SMD 3707300 -11.7376 -6.36526 -31.1918 0 0 -174.823 PRESSURE: 3707300 -11639.8 37.7315 43.9924 37.7315 -11376.3 89.8279 48.1805 84.2667 -12643.4 GPRESSURE: 3707300 1008.95 9.69506 19.9901 171.148 877.44 32.5471 -81.613 -20.3403 -810.843 PRESSAVG: 3707300 705.073 -4.22609 101.032 -4.22609 294.349 49.1408 106.052 39.2142 -977.217 GPRESSAVG: 3707300 708.962 -4.64089 99.2039 -7.35706 300.78 38.4038 110.447 25.3685 -979.208 ENERGY: 3707300 6361.5073 12266.1636 5041.2705 254.3025 -113592.8451 1339.4650 1.1267 0.0000 35494.0495 -52834.9599 310.9768 -88329.0094 -52649.0761 310.7441 -11886.5135 358.5144 454542.2627 7.4018 10.1780 LDB: ============= START OF LOAD BALANCING ============== 56201.2 LDB: TIME 56201.2 LOAD: AVG 1.50743 MAX 1.55098 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.2274 LDB: TIME 56201.2 LOAD: AVG 1.50743 MAX 1.55098 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2274 LDB: ============== END OF LOAD BALANCING =============== 56201.2 SMD 3707400 -11.5864 -6.24913 -31.2126 0 0 -167.937 PRESSURE: 3707400 -12000.1 291.752 393.923 291.752 -12374.6 33.5491 404.253 40.0718 -13692.6 GPRESSURE: 3707400 505.834 -39.0833 237.84 167.889 86.8896 -31.4282 80.2399 -91.7751 -1661.09 PRESSAVG: 3707400 766.155 -29.1663 82.7631 -29.1663 427.368 56.3235 87.1232 55.5518 -1112.37 GPRESSAVG: 3707400 768.401 -37.8777 82.8796 -30.0069 426.076 63.3964 83.7814 59.0673 -1114.33 ENERGY: 3707400 6406.1341 12273.2407 5043.0607 255.8285 -113279.7152 1124.6017 1.7083 0.0000 35294.3147 -52880.8265 309.2268 -88175.1412 -52693.6070 310.3006 -12689.0816 -356.1234 456183.3372 27.0520 26.7138 SMD 3707500 -11.6505 -6.31979 -31.3397 0 0 -124.135 PRESSURE: 3707500 -11370.9 -296.876 432.059 -296.876 -12085.2 99.6202 436.21 101.42 -13176.6 GPRESSURE: 3707500 562.898 -235.232 200.841 -15.0518 195.477 45.983 77.8806 53.3926 -1105.38 PRESSAVG: 3707500 707.099 -46.5192 5.8859 -46.5192 399.145 -12.7176 14.1281 -13.413 -1043.34 GPRESSAVG: 3707500 704.061 -45.7258 3.92427 -41.6865 397.025 -20.4359 14.2806 3.1534 -1037.46 ENERGY: 3707500 6358.6474 12311.9289 4999.3318 238.2844 -113240.7053 1144.3312 1.7482 0.0000 35318.1360 -52868.2974 309.4355 -88186.4334 -52684.5415 309.4991 -12210.8872 -115.6692 455986.4957 20.9690 21.2080 SMD 3707600 -11.7171 -6.13779 -31.3457 0 0 -122.4 PRESSURE: 3707600 -10536.4 279.621 432.766 279.621 -11969.5 -73.4118 444.862 -64.7953 -13018.7 GPRESSURE: 3707600 1288.31 165.802 11.2596 120.45 593.455 -109.935 12.8751 -88.8707 -990.324 PRESSAVG: 3707600 830.786 -67.532 99.1683 -67.532 248.505 -23.5265 106.13 -15.9277 -1096.86 GPRESSAVG: 3707600 830.98 -64.9318 90.4809 -71.597 246.21 -18.401 95.2967 -20.0872 -1090.27 ENERGY: 3707600 6284.0465 12359.8645 5043.4345 246.9490 -113331.8669 1352.0875 1.9673 0.0000 35189.4989 -52854.0187 308.3085 -88043.5176 -52663.6439 310.0730 -11841.5325 297.1473 456192.1084 -5.8560 -4.3604 SMD 3707700 -11.9057 -5.97743 -31.0551 0 0 -223.69 PRESSURE: 3707700 -11506.5 -332.968 178.373 -332.968 -12255.8 65.9017 197.48 69.6572 -13277.4 GPRESSURE: 3707700 833.954 -111.126 30.5327 -126.069 322.14 -38.0021 -5.0741 155.008 -1025.96 PRESSAVG: 3707700 817.771 16.881 106.056 16.881 258.588 107.032 123.123 112.575 -1112.58 GPRESSAVG: 3707700 817.322 15.5723 116.729 15.3448 269.113 99.0158 135.842 106.819 -1121.15 ENERGY: 3707700 6423.4787 12383.5541 5033.2193 239.5711 -113103.8509 1020.6061 1.6964 0.0000 35179.7239 -52822.0013 308.2229 -88001.7252 -52641.9799 309.5424 -12346.5658 43.3773 455844.0166 -12.0727 -11.5701 SMD 3707800 -12.0126 -6.1339 -31.2893 0 0 -142.676 PRESSURE: 3707800 -11072.4 -337.732 235.107 -337.732 -12187.8 -139.871 252.297 -145.049 -12910.4 GPRESSURE: 3707800 1001.69 -316.051 193.272 -178.691 399.058 -219.494 150.338 -0.464665 -570.63 PRESSAVG: 3707800 859.958 -87.3538 151.202 -87.3538 260.249 40.0024 169.908 38.4215 -1092.41 GPRESSAVG: 3707800 854.051 -87.477 150.256 -81.7862 242.044 41.8192 172.127 57.7083 -1083.8 ENERGY: 3707800 6273.1700 12355.2663 5108.7916 233.7363 -113233.4439 1194.7469 1.4058 0.0000 35164.6286 -52901.6983 308.0906 -88066.3270 -52709.0251 309.6637 -12056.8492 276.7061 455092.0573 9.2643 4.0978 SMD 3707900 -12.051 -6.01001 -31.1725 0 0 -183.59 PRESSURE: 3707900 -11036.5 -163.143 -25.928 -163.143 -12107.7 40.6378 -14.0044 23.241 -12750.5 GPRESSURE: 3707900 625.436 -64.4827 -220.944 -138.034 389.283 -97.5832 -78.0259 -101.691 -944.056 PRESSAVG: 3707900 753.451 -101.61 137.266 -101.61 154.68 -21.7512 152.601 -35.7983 -870.64 GPRESSAVG: 3707900 749.191 -101.38 134.456 -112.672 154.03 -14.1916 142.775 -43.5688 -875.627 ENERGY: 3707900 6329.3609 12294.5046 5094.6238 245.3447 -113264.8211 1142.2215 1.4873 0.0000 35222.6800 -52934.5984 308.5992 -88157.2784 -52751.9753 309.5703 -11964.8722 23.5545 455579.8950 12.4968 9.1979 SMD 3708000 -12.0345 -5.92532 -31.2486 0 0 -157.517 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3708000 -10916.9 -29.2245 220.462 -29.2245 -12226.7 173.737 221.438 154.252 -13378.8 GPRESSURE: 3708000 953.902 -88.4176 133.77 -137.081 229.384 -69.5481 67.647 -105.552 -1329.9 PRESSAVG: 3708000 859.615 -113.39 104.586 -113.39 163.297 -20.7037 112.359 -37.2618 -959.013 GPRESSAVG: 3708000 871.655 -113.439 102.931 -102.797 162.541 -28.7867 122.403 -42.044 -955.605 TIMING: 3708000 CPU: 56209.6, 0.0229104/step Wall: 56209.6, 0.0229105/step, 22.5986 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3708000 6443.1460 12169.4999 5121.5802 231.9000 -113478.4054 1176.4151 0.8270 0.0000 35437.0222 -52898.0149 310.4771 -88335.0371 -52712.6037 309.7134 -12174.1492 -48.8705 455352.2702 21.2997 26.1971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3708000 WRITING COORDINATES TO DCD FILE AT STEP 3708000 WRITING COORDINATES TO RESTART FILE AT STEP 3708000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3708000 FINISHED WRITING RESTART VELOCITIES SMD 3708100 -12.1881 -5.98464 -31.4709 0 0 -80.6465 PRESSURE: 3708100 -10668.2 75.1068 -113.464 75.1068 -11787.4 613.562 -114.462 600.923 -13169.9 GPRESSURE: 3708100 1145.18 7.12592 -97.6709 60.7403 271.366 253.38 -107.11 150.523 -1087.9 PRESSAVG: 3708100 747.291 -108.274 185.593 -108.274 173.007 100.629 184.531 81.8581 -1025.12 GPRESSAVG: 3708100 744.164 -101.784 192.931 -104.764 178.654 102.12 185.48 70.9099 -1032.53 ENERGY: 3708100 6331.6954 12407.6202 5061.9292 234.3646 -113273.9889 1073.1752 0.3299 0.0000 35155.1631 -53009.7114 308.0077 -88164.8745 -52818.1544 309.8047 -11875.1800 109.5505 454849.7470 -34.9410 -36.5724 SMD 3708200 -12.4348 -5.88521 -31.4041 0 0 -104.171 PRESSURE: 3708200 -11074.6 -305.482 220.064 -305.482 -11943.5 241.802 216.99 230.788 -13208.6 GPRESSURE: 3708200 819.685 -249.84 74.9862 -126.954 238.655 94.5089 196.944 20.7192 -1024.26 PRESSAVG: 3708200 883.087 -95.0757 84.6696 -95.0757 88.4121 179.461 82.9798 168.418 -980.541 GPRESSAVG: 3708200 884.219 -98.4311 84.226 -95.6861 87.1433 187.57 81.4472 174.33 -977.735 ENERGY: 3708200 6357.5446 12263.3961 5093.4381 252.7883 -113353.4402 1054.5539 0.5981 0.0000 35315.6664 -53015.4547 309.4139 -88331.1211 -52830.6080 309.7624 -12075.5718 11.3609 454905.2921 -3.0141 -2.1242 SMD 3708300 -12.6939 -5.26031 -31.0288 0 0 -234.919 PRESSURE: 3708300 -12330.2 -353.151 -255.182 -353.151 -12260.6 178.624 -256.15 163.596 -13652.8 GPRESSURE: 3708300 174.556 -359.369 -117.419 -308.491 -278.746 247.733 -178.144 -9.18961 -1254.32 PRESSAVG: 3708300 865.371 -181.144 102.736 -181.144 218.48 -22.0164 100.535 -36.3934 -1090.97 GPRESSAVG: 3708300 861.19 -180.943 96.5282 -176.611 227.837 -23.9563 114.116 -32.1313 -1088.18 ENERGY: 3708300 6487.1033 12188.8287 5019.0396 254.8041 -113117.9212 924.3273 0.6145 0.0000 35234.2457 -53008.9580 308.7005 -88243.2036 -52829.8652 309.7927 -12747.8761 -452.8364 456104.7395 -2.3745 0.2833 SMD 3708400 -13.2121 -5.22568 -30.8724 0 0 -289.599 PRESSURE: 3708400 -12191.5 -432.869 96.6424 -432.869 -11435 -176.98 99.5747 -199.458 -13001.9 GPRESSURE: 3708400 540.512 -288.252 35.2003 -349.527 528.721 -52.5648 70.9912 -276.354 -798.162 PRESSAVG: 3708400 740.379 -82.244 100.18 -82.244 250.262 30.1496 100.279 9.59667 -1001.66 GPRESSAVG: 3708400 741.973 -83.6705 106.502 -90.8495 244.047 31.159 87.0155 6.8287 -1000.47 ENERGY: 3708400 6306.2361 12243.3645 5042.0647 239.0438 -113262.7979 1136.9818 0.9459 0.0000 35339.7598 -52954.4013 309.6250 -88294.1612 -52768.0499 309.8422 -12209.4394 90.3570 455452.1037 -3.6744 -4.8155 SMD 3708500 -13.1474 -5.02823 -30.9789 0 0 -252.932 PRESSURE: 3708500 -11304.2 -618.797 193.138 -618.797 -11960.9 -204.087 190.842 -216.565 -13335.5 GPRESSURE: 3708500 805.249 -354.226 -70.7817 -159.022 268.173 -214.455 37.5185 -277.108 -1119.93 PRESSAVG: 3708500 787.433 -130.207 92.9689 -130.207 312.07 -86.2113 92.7889 -103.865 -1024.85 GPRESSAVG: 3708500 786.206 -127.619 82.5333 -128.954 311.468 -86.3416 92.6715 -110.509 -1028.98 ENERGY: 3708500 6405.0000 12285.2686 5033.8962 220.2406 -113203.8711 1019.9425 0.5648 0.0000 35265.0195 -52973.9390 308.9702 -88238.9585 -52784.6241 309.1801 -12200.1908 -15.5010 455745.3907 24.8852 22.8983 SMD 3708600 -12.6259 -5.56219 -30.8914 0 0 -283.673 PRESSURE: 3708600 -11449.5 -412.878 275.293 -412.878 -11948.2 300.007 275.318 290.075 -12739.5 GPRESSURE: 3708600 720.698 -71.7975 139.656 -186.206 228.818 -111.9 165.822 185.752 -822.053 PRESSAVG: 3708600 789.249 -150.707 169.4 -150.707 205.544 3.03424 166.204 -9.7245 -1001.85 GPRESSAVG: 3708600 789.567 -154.306 178.243 -154.486 213.767 -0.941266 154.693 -14.0262 -1005.02 ENERGY: 3708600 6358.3209 12068.8520 5048.7400 260.2953 -113429.7747 1271.4173 0.4903 0.0000 35478.8750 -52942.7839 310.8438 -88421.6589 -52752.9149 309.8245 -12045.7308 42.4874 454893.7797 -2.3534 -0.5616 SMD 3708700 -12.7685 -5.24767 -31.0073 0 0 -243.752 PRESSURE: 3708700 -10765.8 -728.07 384.685 -728.07 -11856 356.227 393.954 326.207 -12732.6 GPRESSURE: 3708700 1124.76 -233.187 250.031 -435.703 269.897 219.009 375.264 210.485 -822.824 PRESSAVG: 3708700 788.785 -125.306 188.154 -125.306 189.205 197.099 194.58 180.165 -936.46 GPRESSAVG: 3708700 786.017 -123.209 177.582 -119.661 190.142 195.07 211.91 200.257 -939.173 ENERGY: 3708700 6260.5487 12260.7087 5036.0644 249.4646 -113026.7742 1093.8998 2.2752 0.0000 35193.7118 -52930.1011 308.3454 -88123.8128 -52745.2723 309.6351 -11784.8221 190.6122 456176.4017 13.8437 12.3289 SMD 3708800 -12.8144 -5.265 -30.9164 0 0 -275.683 PRESSURE: 3708800 -10695.6 -421.927 217.771 -421.927 -11974.6 -98.3019 223.967 -131.885 -13333.7 GPRESSURE: 3708800 929.129 -43.4098 59.1153 -63.4542 278.492 62.8963 101.903 -40.6573 -909.633 PRESSAVG: 3708800 824.167 -265.129 31.4813 -265.129 147.285 98.4842 41.1655 66.0234 -1035.04 GPRESSAVG: 3708800 831.481 -265.681 45.4925 -270.843 147.612 103.285 29.3106 55.0645 -1032.31 ENERGY: 3708800 6293.0169 12265.9062 5053.7805 231.1406 -113373.3097 1316.6247 2.2198 0.0000 35317.6091 -52893.0119 309.4309 -88210.6210 -52706.9618 309.0708 -12001.2955 99.3293 455752.8531 -21.1951 -17.7387 SMD 3708900 -12.4604 -5.15545 -30.9013 0 0 -281.269 PRESSURE: 3708900 -11236.6 -175.022 437.72 -175.022 -12171.3 -74.3581 442.432 -99.9756 -13291.2 GPRESSURE: 3708900 780.813 -69.5946 438.592 118.935 228.367 42.5848 410.622 -43.797 -984.115 PRESSAVG: 3708900 797.837 -55.9252 184.385 -55.9252 263.391 53.3508 189.181 22.6601 -1051.2 GPRESSAVG: 3708900 799.47 -55.8811 179.312 -51.6917 257.559 47.7195 193.883 35.6465 -1037.44 ENERGY: 3708900 6235.7216 12244.4103 4987.1930 247.6099 -113409.0799 1406.6063 2.6331 0.0000 35424.7536 -52860.1521 310.3697 -88284.9056 -52674.3918 309.9822 -12233.0246 8.3550 455176.0287 3.3428 6.5297 SMD 3709000 -13.1667 -5.59277 -31.4587 0 0 -87.9912 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3709000 -11961.9 -636.847 311.13 -636.847 -12367.2 -142.061 319.442 -156.212 -13451.1 GPRESSURE: 3709000 410.402 -508.055 321.307 -512.628 108.667 -63.6432 232.198 -93.6887 -1254.48 PRESSAVG: 3709000 812.69 -171.021 139.889 -171.021 319.284 110.338 148.209 94.7817 -1010.71 GPRESSAVG: 3709000 809.718 -176.572 143.601 -171.826 318.739 108.533 140.895 80.0712 -1022.66 TIMING: 3709000 CPU: 56232.4, 0.0228061/step Wall: 56232.4, 0.0228061/step, 22.4893 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3709000 6318.8930 12176.8101 5010.7321 231.9552 -113516.2429 1437.6575 1.3276 0.0000 35429.5650 -52909.3024 310.4118 -88338.8674 -52719.6015 310.3723 -12593.3876 -245.1361 455460.9608 40.4201 35.2668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3709000 WRITING COORDINATES TO DCD FILE AT STEP 3709000 WRITING COORDINATES TO RESTART FILE AT STEP 3709000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3709000 FINISHED WRITING RESTART VELOCITIES SMD 3709100 -12.6976 -5.6876 -31.6566 0 0 -19.5837 PRESSURE: 3709100 -11722.3 -473.582 643.858 -473.582 -12070.3 -176.355 650.452 -190.772 -13748.3 GPRESSURE: 3709100 674.611 -381.643 529.291 -406.114 309.112 -137.673 495.537 -108.765 -1348.58 PRESSAVG: 3709100 787.904 -133.788 212.797 -133.788 375.04 66.7422 220.443 51.5723 -1222.2 GPRESSAVG: 3709100 786.531 -122.681 209.16 -135.041 370.758 68.8298 229.355 46.6005 -1212.93 ENERGY: 3709100 6355.2258 12344.8465 4966.0590 252.9173 -113400.5837 1219.2632 1.2221 0.0000 35296.8815 -52964.1684 309.2493 -88261.0499 -52782.3385 309.7456 -12513.6269 -121.6186 455693.9894 -19.7511 -18.5487 SMD 3709200 -12.9129 -5.82494 -31.0841 0 0 -218.808 PRESSURE: 3709200 -11563.7 -99.7511 40.5761 -99.7511 -12444 382.209 45.5206 366.42 -13404.7 GPRESSURE: 3709200 667.945 -152.429 -82.521 -113.766 51.5193 137.412 -111.28 131.314 -1085.57 PRESSAVG: 3709200 903.814 -234.88 111.523 -234.88 306.407 9.47642 118.533 -9.8612 -1125.41 GPRESSAVG: 3709200 912.166 -232.148 115.775 -242.047 305.936 7.38841 109.261 0.839684 -1135.54 ENERGY: 3709200 6354.3425 12230.4445 4999.6611 271.8903 -113301.2697 1175.4178 1.3549 0.0000 35372.1437 -52896.0149 309.9087 -88268.1586 -52708.3610 310.0483 -12470.7873 -122.0363 455306.5619 28.2688 27.5204 SMD 3709300 -13.1209 -5.1822 -31.1385 0 0 -200.258 PRESSURE: 3709300 -11880.6 -489.979 362.437 -489.979 -11921.7 452.357 366.482 443.17 -13258.1 GPRESSURE: 3709300 374.231 -309.621 219.173 -383.63 370.18 364.29 356.136 191.181 -971.865 PRESSAVG: 3709300 745.908 -197.417 71.8135 -197.417 370.855 73.333 76.7995 62.6608 -1108.25 GPRESSAVG: 3709300 734.967 -200.573 64.3376 -186.226 363.646 82.2144 76.2695 52.6712 -1107.08 ENERGY: 3709300 6368.0626 12321.6038 4958.3740 254.7631 -113331.5382 1118.4093 1.2319 0.0000 35432.2836 -52876.8098 310.4356 -88309.0934 -52690.2727 310.5593 -12353.4492 -75.8179 455361.1530 2.8372 -2.8216 SMD 3709400 -12.766 -5.61814 -30.9424 0 0 -268.755 PRESSURE: 3709400 -10503.2 -205.53 339.374 -205.53 -11887.4 144.05 348.547 134.444 -12895.1 GPRESSURE: 3709400 1163.38 -218.035 266.74 -253.636 318.992 180.878 205.129 -47.0064 -809.837 PRESSAVG: 3709400 809.81 -243.389 136.875 -243.389 246.749 77.0222 144.39 67.2062 -1057.36 GPRESSAVG: 3709400 805.187 -249.005 143.286 -238.173 250.879 75.7762 147.168 71.1533 -1062.44 ENERGY: 3709400 6416.7780 12272.8072 5025.3611 245.7255 -113262.8512 1213.5941 1.2201 0.0000 35249.2347 -52838.1305 308.8319 -88087.3652 -52658.7317 310.2312 -11761.9070 224.1791 455064.2250 -0.2670 -2.1249 SMD 3709500 -12.6508 -5.76183 -31.4213 0 0 -102.729 PRESSURE: 3709500 -11333.6 98.1613 351.45 98.1613 -11843.1 -53.3255 354.054 -79.3694 -13198.2 GPRESSURE: 3709500 463.283 -23.1912 264.657 46.3669 -174.458 169.51 273.599 -54.4689 -1283.93 PRESSAVG: 3709500 627.734 -171.852 101.825 -171.852 383.036 65.5697 106.401 47.5718 -1025.56 GPRESSAVG: 3709500 634.269 -161.408 108.342 -177.114 389.397 67.6388 106.368 51.2235 -1020.61 ENERGY: 3709500 6308.9690 12195.8416 5045.9768 248.3140 -112746.7424 802.4774 4.0999 0.0000 35208.3173 -52932.7463 308.4734 -88141.0637 -52743.6834 308.9780 -12124.9554 -331.7019 456297.6862 -4.9302 1.0176 SMD 3709600 -12.8336 -5.62469 -31.1047 0 0 -213.055 PRESSURE: 3709600 -11633.6 -215.426 548.298 -215.426 -11710.9 -239.772 553.692 -262.661 -12885.8 GPRESSURE: 3709600 501.676 -148.633 187.322 -136.267 320.589 40.7192 272.216 -90.7896 -972.107 PRESSAVG: 3709600 622.219 -54.9669 245.167 -54.9669 364.061 -4.46166 249.763 -29.8731 -1072.96 GPRESSAVG: 3709600 634.666 -61.0605 237.642 -56.4268 368.811 -18.2025 249.058 -27.9463 -1072.86 ENERGY: 3709600 6386.9259 12221.2563 5028.8706 264.7342 -113095.5077 1134.4965 2.3455 0.0000 35126.3210 -52930.5579 307.7550 -88056.8788 -52754.9277 308.8763 -12076.7366 -49.9473 456278.0309 -28.8934 -23.1281 SMD 3709700 -12.9329 -5.46612 -31.0733 0 0 -224.326 PRESSURE: 3709700 -12329.8 -302.501 281.71 -302.501 -12273.9 -81.2426 286.857 -102.704 -13752.9 GPRESSURE: 3709700 289.873 -102.837 326.174 5.12155 176.291 -65.5236 80.8435 65.3734 -1700.99 PRESSAVG: 3709700 673.147 -117.059 253.408 -117.059 378.327 52.8435 259.439 33.5824 -1035.55 GPRESSAVG: 3709700 668.481 -116.42 242.94 -126.067 368.96 61.7047 269.429 28.2744 -1022.93 ENERGY: 3709700 6263.8835 12232.0471 4991.9883 257.6698 -113268.0791 1164.1809 1.6191 0.0000 35353.7045 -53002.9859 309.7472 -88356.6904 -52817.0932 309.3112 -12785.5424 -411.6096 455951.4918 5.3094 4.8359 SMD 3709800 -12.7021 -5.30692 -31.0195 0 0 -243.335 PRESSURE: 3709800 -11680.4 -369.387 356.911 -369.387 -12188.2 126.04 361.156 112.399 -13675.1 GPRESSURE: 3709800 795.095 -334.578 247.76 -128.737 466.264 184.244 193.12 49.1555 -1344.75 PRESSAVG: 3709800 682.665 -140.938 98.0981 -140.938 371.327 75.3811 102.071 55.9837 -1109.56 GPRESSAVG: 3709800 678.488 -144.783 107.946 -134.893 386.297 78.4564 97.8678 52.6383 -1125.75 ENERGY: 3709800 6361.6307 12233.5666 5018.9628 247.3129 -113227.7625 1008.6817 1.4213 0.0000 35264.6355 -53091.5510 308.9668 -88356.1865 -52901.2657 308.8470 -12514.5776 -27.7983 454207.6277 -18.5220 -20.3206 SMD 3709900 -12.7809 -5.56496 -31.1815 0 0 -187.428 PRESSURE: 3709900 -11135.6 -150.479 3.42342 -150.479 -11698 89.0557 5.02678 70.7431 -13253.6 GPRESSURE: 3709900 1174.65 62.1961 52.7051 40.8828 903.797 239.143 59.1304 167.304 -594.54 PRESSAVG: 3709900 754.113 -73.4124 59.5648 -73.4124 321.108 49.2504 65.314 36.6845 -1080.97 GPRESSAVG: 3709900 744.945 -72.513 62.1702 -78.841 310.212 48.5403 67.7276 47.5632 -1077.71 ENERGY: 3709900 6345.4661 12410.7374 5059.5124 243.7658 -113504.4582 1332.7256 0.8561 0.0000 35021.5052 -53089.8897 306.8366 -88111.3949 -52909.2516 309.2569 -12029.0480 494.6349 453639.9235 -1.9161 -7.5173 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3710000 -12.9644 -5.50334 -31.0864 0 0 -220.808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3710000 -11687.2 -263.894 211.715 -263.894 -12558.3 -151.823 216.031 -170.01 -13641.3 GPRESSURE: 3710000 724.832 -122.414 345.803 -91.4092 -101.869 85.0535 381.363 75.2506 -1350.06 PRESSAVG: 3710000 790.24 -202.696 82.4811 -202.696 291.731 0.677465 84.6447 -16.9762 -1088.3 GPRESSAVG: 3710000 802.974 -202.248 75.6951 -196.053 277.853 -0.627155 79.6612 -22.3744 -1087.75 TIMING: 3710000 CPU: 56255.4, 0.0229608/step Wall: 56255.4, 0.0229608/step, 22.6355 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710000 6314.4650 12188.3112 5063.3157 254.0959 -113162.6925 1009.7141 1.1214 0.0000 35216.4194 -53115.2499 308.5444 -88331.6692 -52933.7003 309.6587 -12628.9168 -242.3664 454797.6127 -2.1085 -2.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3710000 WRITING COORDINATES TO DCD FILE AT STEP 3710000 WRITING COORDINATES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART VELOCITIES SMD 3710100 -12.9106 -5.25511 -30.8208 0 0 -313.423 PRESSURE: 3710100 -10929.3 -275.659 -150.881 -275.659 -12036.8 -331.512 -144.614 -346.448 -13047 GPRESSURE: 3710100 1235.64 -301.875 -185.673 -382.713 513.564 21.934 -43.2022 -145.725 -784.41 PRESSAVG: 3710100 655.432 -133.747 125.337 -133.747 389.792 67.1951 130.254 49.2479 -1048.37 GPRESSAVG: 3710100 647.987 -144.274 132.145 -139.622 409.254 75.719 127.741 46.5457 -1052.12 ENERGY: 3710100 6324.8725 12135.9089 5014.7022 237.7179 -113442.7346 1398.5273 1.6261 0.0000 35230.2754 -53099.1043 308.6658 -88329.3796 -52912.0347 308.7656 -12004.3589 321.5965 454065.6521 -1.0476 1.7065 SMD 3710200 -13.1025 -5.18119 -30.5732 0 0 -399.777 PRESSURE: 3710200 -11521.4 27.6387 412.613 27.6387 -12438.2 -102.063 426.271 -125.907 -13047.7 GPRESSURE: 3710200 756.757 20.8531 290.142 -69.723 -219.037 -57.2196 256.184 -27.2558 -1178.72 PRESSAVG: 3710200 793.381 -110.421 112.026 -110.421 246.027 44.3726 121.151 24.7139 -1032.83 GPRESSAVG: 3710200 793.17 -101.878 100.545 -106.416 238.008 37.7185 123.632 30.5786 -1034.8 ENERGY: 3710200 6359.8331 12245.6701 5062.5225 247.5369 -112932.4552 852.9352 2.4825 0.0000 35169.5805 -52991.8945 308.1340 -88161.4750 -52812.5628 308.5003 -12335.7379 -213.6677 455987.5555 2.1927 -1.2059 SMD 3710300 -12.9378 -5.44462 -30.8242 0 0 -312.919 PRESSURE: 3710300 -11187.1 -170.439 471.463 -170.439 -12367.1 69.6393 492.615 41.3915 -13481.4 GPRESSURE: 3710300 1054.46 -174.309 318.874 -132.578 115.791 -82.8034 426.581 -96.2592 -1146.76 PRESSAVG: 3710300 766.975 -47.1742 225.261 -47.1742 255.198 37.4485 242.639 10.5236 -1069.12 GPRESSAVG: 3710300 765.379 -58.3051 235.741 -37.2789 255.725 29.7766 239.728 2.45028 -1052.93 ENERGY: 3710300 6341.8598 12150.4112 5051.5255 251.3055 -113248.1468 1123.3555 3.1163 0.0000 35345.9793 -52980.5937 309.6795 -88326.5731 -52795.7499 309.0625 -12345.2040 7.8297 454483.5630 -15.6494 -10.6097 SMD 3710400 -13.0718 -5.50119 -30.9674 0 0 -263.521 PRESSURE: 3710400 -11450.3 -465.387 248.69 -465.387 -12524.9 -35.0262 266.997 -66.1272 -12544.8 GPRESSURE: 3710400 793.012 -170.276 150.506 -174.204 163.784 -63.1714 151.974 -204.027 -709.514 PRESSAVG: 3710400 760.134 -167.103 85.2781 -167.103 97.0706 139.31 105.226 109.921 -932.047 GPRESSAVG: 3710400 758.404 -148.611 77.8392 -177.128 105.292 139.223 107.03 107.603 -947.039 ENERGY: 3710400 6302.6272 12305.6023 5073.6948 253.6287 -113047.4504 1039.7247 4.0398 0.0000 35133.7298 -52934.4032 307.8199 -88068.1330 -52752.6092 309.0881 -12173.3337 82.4271 456096.2332 -24.9474 -27.7808 SMD 3710500 -13.162 -5.52453 -30.6169 0 0 -385.64 PRESSURE: 3710500 -11443.6 -168.007 160.12 -168.007 -12533.9 325.81 174.424 299.653 -13055.2 GPRESSURE: 3710500 677.547 -227.029 86.9954 171.751 -44.7517 294.769 164.343 191.94 -1013.3 PRESSAVG: 3710500 750.411 -105.889 158.011 -105.889 167.541 65.4519 174.446 35.8029 -912.282 GPRESSAVG: 3710500 750.287 -111.501 166.112 -109.308 158.265 77.1802 164.805 39.9213 -912.216 ENERGY: 3710500 6385.7496 12339.1691 5018.9337 240.2224 -113200.8833 1074.5479 3.0594 0.0000 35201.1029 -52938.0983 308.4102 -88139.2013 -52750.9175 308.2405 -12344.2419 -126.8363 455582.8152 1.8898 -1.2214 SMD 3710600 -12.8253 -5.37877 -30.5015 0 0 -426.083 PRESSURE: 3710600 -10944.6 -286.833 235.313 -286.833 -12431.1 443.828 247.756 414.551 -13049.4 GPRESSURE: 3710600 1217.54 -233.095 140.677 -71.5554 -248.714 332.61 413.77 244.796 -1003.2 PRESSAVG: 3710600 810.094 -132.34 160.144 -132.34 207.636 -53.236 171.375 -80.7614 -1007.29 GPRESSAVG: 3710600 804.635 -141.85 161.982 -120.312 213.64 -55.7962 170.436 -84.4007 -1005.94 ENERGY: 3710600 6364.5348 12321.8026 5052.8527 254.6061 -113431.2834 1165.3920 3.5503 0.0000 35259.8526 -53008.6922 308.9249 -88268.5449 -52827.1375 308.9762 -12141.7083 -11.4586 454677.0396 3.4811 4.1112 SMD 3710700 -12.8272 -5.45284 -30.7684 0 0 -333.705 PRESSURE: 3710700 -11012.3 -89.8998 347.315 -89.8998 -11441 217.128 361.924 194.558 -13320.9 GPRESSURE: 3710700 984.098 -150.53 226.311 12.8939 612.827 214.492 431.831 70.8751 -1111.11 PRESSAVG: 3710700 856.352 -195.161 247.048 -195.161 137.321 103.959 260.159 79.3135 -1024.6 GPRESSAVG: 3710700 868.174 -194.435 243.102 -199.447 130.011 96.0784 278.612 86.4418 -1018.78 ENERGY: 3710700 6250.6351 12226.7033 5092.8312 254.7448 -113443.5245 1238.1501 3.1415 0.0000 35298.0925 -53079.2261 309.2599 -88377.3185 -52893.1484 308.6207 -11924.7476 161.9366 454867.4055 -10.3079 -6.8650 SMD 3710800 -12.6451 -5.42977 -31.1512 0 0 -201.078 PRESSURE: 3710800 -11221.5 12.5563 14.4581 12.5563 -12132.4 166.306 26.0217 140.23 -13018.9 GPRESSURE: 3710800 829.887 47.7549 -139.287 74.5281 367.843 249.552 1.90555 54.6758 -756.641 PRESSAVG: 3710800 752.748 -110.742 70.639 -110.742 319.615 64.2485 81.271 42.3424 -1050.22 GPRESSAVG: 3710800 754.951 -107.1 72.4395 -123.814 323.711 62.0791 69.0367 41.4423 -1053.75 ENERGY: 3710800 6348.2552 12350.1421 5061.5179 244.7338 -113445.7638 1280.7817 2.1654 0.0000 35014.0492 -53144.1186 306.7713 -88158.1678 -52960.6203 308.6514 -12124.2645 147.0299 453986.0899 7.3806 8.3038 SMD 3710900 -12.5946 -5.59791 -30.7291 0 0 -348.041 PRESSURE: 3710900 -11847.1 89.7078 105.395 89.7078 -11938.4 151.182 119.37 126.192 -13451.4 GPRESSURE: 3710900 609.312 126.781 -89.9713 94.662 221.425 132.957 -37.8581 273.931 -1204.01 PRESSAVG: 3710900 751.026 -61.5996 43.1462 -61.5996 365.971 23.0181 57.8232 -1.72485 -1200.82 GPRESSAVG: 3710900 739.647 -60.7021 44.4296 -60.3109 368.899 28.7768 61.8996 -4.19395 -1194.83 ENERGY: 3710900 6353.6424 12389.9344 5027.7780 262.2858 -113099.2666 936.7246 2.3728 0.0000 35036.0955 -53090.4332 306.9645 -88126.5287 -52910.7370 308.5198 -12412.3280 -124.4246 454599.6480 -27.9404 -28.7608 SMD 3711000 -12.6898 -5.21932 -31.2178 0 0 -178.62 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3711000 -11881.2 -105.755 258.204 -105.755 -12275.1 345.621 270.28 320.923 -12884.8 GPRESSURE: 3711000 448.747 -210.967 72.5676 -135.098 14.5322 408.522 82.4257 89.5298 -841.39 PRESSAVG: 3711000 676.403 -73.7895 149.942 -73.7895 323.416 29.2571 161.906 6.51069 -988.692 GPRESSAVG: 3711000 682.797 -75.8 145.774 -64.9512 315.901 26.6596 169.473 10.6325 -988.53 TIMING: 3711000 CPU: 56278.3, 0.022974/step Wall: 56278.3, 0.022974/step, 22.6422 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3711000 6456.6673 12316.3997 5021.5031 239.6613 -113210.5844 1110.1879 1.6355 0.0000 35008.2371 -53056.2925 306.7204 -88064.5296 -52879.1307 308.8420 -12347.0608 -126.0371 454919.0099 3.7092 3.3895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3711000 WRITING COORDINATES TO DCD FILE AT STEP 3711000 WRITING COORDINATES TO RESTART FILE AT STEP 3711000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3711000 FINISHED WRITING RESTART VELOCITIES SMD 3711100 -12.297 -5.53685 -31.0161 0 0 -249.04 PRESSURE: 3711100 -11989.2 135.485 110.227 135.485 -11956.7 52.9072 129.99 35.6673 -13635.7 GPRESSURE: 3711100 512.937 194.889 -33.2037 -37.2653 312.154 -9.66579 194.792 -61.6059 -1409.91 PRESSAVG: 3711100 779.954 62.7871 161.802 62.7871 206.477 117.889 176.076 93.4639 -968.145 GPRESSAVG: 3711100 774.728 70.4676 165.902 65.6245 216.254 124.843 165.26 87.3226 -974.939 ENERGY: 3711100 6387.9914 12303.7829 5004.2715 249.3661 -113597.3511 1181.8781 2.6358 0.0000 35346.8155 -53120.6098 309.6868 -88467.4253 -52942.0484 309.6832 -12527.1755 -194.9384 455325.8457 6.0956 5.3478 SMD 3711200 -12.2642 -5.48084 -30.8651 0 0 -301.843 PRESSURE: 3711200 -11000.8 -236.691 -56.9309 -236.691 -11727.6 3.43933 -42.2232 -17.2616 -13568.3 GPRESSURE: 3711200 1215.56 -135.345 212.899 -206.709 329.831 -125.371 -14.18 103.618 -1240.59 PRESSAVG: 3711200 782.835 -52.5596 192.501 -52.5596 358.687 91.8768 211.281 71.6982 -1152.25 GPRESSAVG: 3711200 788.772 -62.2726 192.944 -61.6424 359.162 90.6213 218.175 75.1896 -1153.95 ENERGY: 3711200 6447.8393 12178.0356 5097.1840 251.8797 -113547.9770 1253.6128 2.2841 0.0000 35247.4397 -53069.7017 308.8161 -88317.1414 -52888.6577 309.5089 -12098.8818 101.5992 455122.8513 -3.5763 -2.0046 LDB: ============= START OF LOAD BALANCING ============== 56290.5 LDB: ============== END OF LOAD BALANCING =============== 56290.5 SMD 3711300 -12.6909 -5.5284 -30.5534 0 0 -410.473 PRESSURE: 3711300 -11466.3 -372.951 -33.9031 -372.951 -11790.6 123.438 -24.8806 109.622 -13467.1 GPRESSURE: 3711300 662.675 -240.683 -79.5404 -365.168 308.845 30.7429 13.1335 173.749 -933.418 PRESSAVG: 3711300 764.007 -71.9615 165.412 -71.9615 463.8 -30.3134 176.969 -46.7327 -1252.71 GPRESSAVG: 3711300 764.816 -64.8765 164.787 -64.1888 463.365 -25.7828 171.993 -52.9629 -1251.36 ENERGY: 3711300 6338.7789 12269.5889 5116.0671 240.5443 -113809.5780 1331.8275 1.1570 0.0000 35373.3117 -53138.3026 309.9190 -88511.6142 -52953.7296 309.8474 -12241.3439 12.7009 454223.9325 -8.3017 -7.7246 LDB: ============= START OF LOAD BALANCING ============== 56292.8 LDB: TIME 56292.8 LOAD: AVG 1.51139 MAX 1.55603 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23005 LDB: TIME 56292.8 LOAD: AVG 1.51139 MAX 1.55603 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23005 LDB: ============== END OF LOAD BALANCING =============== 56292.8 SMD 3711400 -13.0513 -5.67731 -30.1864 0 0 -538.338 PRESSURE: 3711400 -12236.4 -315.071 94.737 -315.071 -12484.9 88.9872 110.208 75.2773 -13450.1 GPRESSURE: 3711400 262.451 -275.185 -39.6202 -148.215 95.7945 35.786 122.788 2.80809 -1289.5 PRESSAVG: 3711400 803.13 -117.776 183.28 -117.776 379.728 65.318 195.131 51.5085 -1126.73 GPRESSAVG: 3711400 806.836 -119.935 185.279 -112.076 379.124 55.6373 193.735 68.7526 -1122.83 ENERGY: 3711400 6348.4609 12205.0829 5102.3132 247.8723 -113654.9426 1290.3058 1.5268 0.0000 35344.3578 -53115.0229 309.6653 -88459.3807 -52927.5674 309.3642 -12723.7943 -310.4184 454566.7779 18.7088 21.0441 SMD 3711500 -12.7266 -5.21347 -30.5128 0 0 -425.281 PRESSURE: 3711500 -11389.8 -293.319 685.06 -293.319 -11669.1 -58.0768 692.996 -68.5514 -12790.8 GPRESSURE: 3711500 1078.79 -152.371 378.975 -107.022 752.123 -147.204 362.969 7.03849 -654.132 PRESSAVG: 3711500 718.613 -120.887 149.484 -120.887 363.32 -3.31861 159.173 -18.3553 -1083.88 GPRESSAVG: 3711500 725.702 -122.169 143.03 -131.442 355.64 0.997071 162.834 -33.2993 -1084 ENERGY: 3711500 6351.4701 12184.7712 5119.2481 243.1689 -113561.1397 1237.7992 0.6978 0.0000 35255.8036 -53168.1807 308.8894 -88423.9843 -52980.6013 308.6094 -11949.8783 392.2592 453907.4435 -0.6478 -0.8860 SMD 3711600 -12.6107 -5.68242 -30.5315 0 0 -419.146 PRESSURE: 3711600 -11557.1 -67.5909 167.335 -67.5909 -11819.8 59.7581 171.77 45.2309 -12632.4 GPRESSURE: 3711600 1089.16 43.9317 8.6357 -158.048 564.572 20.0897 166.945 25.17 -626.483 PRESSAVG: 3711600 738.295 -114.302 173.05 -114.302 310.855 117.808 180.597 105.237 -1058.11 GPRESSAVG: 3711600 728.685 -112.833 170.629 -113.473 307.448 118.981 179.219 103.906 -1051.81 ENERGY: 3711600 6427.2107 12321.9795 5065.1663 257.7718 -113687.6632 1373.8672 0.3846 0.0000 34965.2410 -53276.0422 306.3437 -88241.2832 -53097.8735 307.9564 -12003.0895 342.4155 453626.4809 -2.9857 -5.2243 SMD 3711700 -12.5491 -5.73181 -30.7202 0 0 -353.927 PRESSURE: 3711700 -12224 -7.85565 199.813 -7.85565 -12271.8 16.1735 211.274 1.91915 -13677.6 GPRESSURE: 3711700 316.128 -151.553 197.252 23.1968 66.6154 -111.223 200.142 -199.044 -1452.36 PRESSAVG: 3711700 627.049 -98.8497 109.615 -98.8497 416.191 82.8548 113.915 65.897 -1048.15 GPRESSAVG: 3711700 628.448 -103.318 118.343 -100.645 424.488 82.8436 113.726 62.2715 -1048.04 ENERGY: 3711700 6371.6198 12282.2793 5041.5770 248.0664 -113569.9284 1087.4369 0.8987 0.0000 35235.3146 -53302.7356 308.7099 -88538.0503 -53117.4126 309.0441 -12724.4881 -356.5399 455155.2148 -1.6379 1.6319 SMD 3711800 -12.4877 -5.4038 -30.7342 0 0 -349.397 PRESSURE: 3711800 -11786.2 500.077 69.4892 500.077 -11372.8 175.957 83.5072 163.925 -13634.3 GPRESSURE: 3711800 505.287 240.577 208.019 370.84 542.607 99.8293 182.396 43.2305 -1310.05 PRESSAVG: 3711800 813.412 -15.6779 151.185 -15.6779 381.711 74.5247 163.76 58.8283 -1098.07 GPRESSAVG: 3711800 813.345 -9.84663 153.654 -14.8344 367.392 80.1597 164.414 67.146 -1100.66 ENERGY: 3711800 6379.0531 12261.1569 5024.2048 264.8420 -113622.8226 1328.3887 1.9914 0.0000 35019.1541 -53344.0316 306.8160 -88363.1858 -53160.6370 308.5792 -12264.4187 -87.3853 455122.7567 32.3525 26.6932 SMD 3711900 -12.6841 -5.42396 -30.5488 0 0 -414.163 PRESSURE: 3711900 -11325 87.908 233.752 87.908 -11582.1 19.2288 245.82 11.5825 -13379.8 GPRESSURE: 3711900 1018.14 -6.9614 261.444 -118.256 615.074 91.9404 85.6656 157.283 -952.155 PRESSAVG: 3711900 704.834 36.4994 108.994 36.4994 387.43 48.7365 120.683 39.4663 -1120.49 GPRESSAVG: 3711900 703.913 30.2595 95.6604 39.5815 397.264 36.5611 126.747 46.7007 -1119.4 ENERGY: 3711900 6427.9398 12166.9838 5073.9797 242.4994 -113661.3428 1504.6568 1.5397 0.0000 34909.4545 -53334.2890 305.8549 -88243.7436 -53156.9796 308.0224 -12095.6149 227.0206 454662.2211 -9.4082 -6.0727 SMD 3712000 -12.4512 -5.77442 -30.5436 0 0 -416.323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3712000 WRITING COORDINATES TO RESTART FILE AT STEP 3712000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3712000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3712000 -11708 375.767 144.19 375.767 -11954.3 -80.6775 159.569 -86.7929 -13652.3 GPRESSURE: 3712000 697.884 242.545 17.0752 167.004 263.451 -191.348 149.449 4.74767 -1046.31 PRESSAVG: 3712000 817.77 -41.2433 108.805 -41.2433 403.514 -26.1214 121.738 -31.8559 -1202.8 GPRESSAVG: 3712000 820.722 -44.2491 117.064 -35.7198 395.114 -13.7607 112.616 -44.6951 -1198.44 TIMING: 3712000 CPU: 56301.3, 0.0229815/step Wall: 56301.3, 0.0229815/step, 22.6431 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3712000 6302.0035 12302.3867 5060.1038 239.4334 -113562.6118 1147.0511 1.7474 0.0000 35223.3313 -53286.5546 308.6049 -88509.8859 -53098.7263 308.1407 -12438.2076 -28.3241 456063.1015 6.1616 5.7987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3712000 SMD 3712100 -12.4716 -5.5488 -30.4889 0 0 -435.68 PRESSURE: 3712100 -11517.5 190.293 118.089 190.293 -12055.8 -228.528 124.816 -234.573 -13544.1 GPRESSURE: 3712100 623.013 89.1945 -66.7718 161.98 231.303 -88.2 113.12 -215.894 -1339.96 PRESSAVG: 3712100 845.868 29.4825 170.017 29.4825 463.486 67.2727 179.931 60.3867 -1263.75 GPRESSAVG: 3712100 843.159 43.6611 168.72 29.2603 468.131 66.1182 186.08 77.7718 -1273.86 ENERGY: 3712100 6344.8531 12272.2891 5019.6555 232.5168 -113786.5972 1365.2138 0.4463 0.0000 35174.9869 -53376.6357 308.1814 -88551.6226 -53191.7077 308.0606 -12372.4510 -161.8823 454869.3483 15.2014 12.4783 SMD 3712200 -12.5306 -5.58391 -30.2677 0 0 -512.855 PRESSURE: 3712200 -10962 -103.031 227.78 -103.031 -11525.9 -66.8844 243.594 -74.3318 -13233.8 GPRESSURE: 3712200 1149.61 -146.967 310.131 -144.027 878.254 44.6431 246.445 234.3 -1049.82 PRESSAVG: 3712200 796.957 -5.19607 11.9797 -5.19607 401.253 83.0625 22.631 76.6437 -1168.71 GPRESSAVG: 3712200 787.194 -8.18589 10.947 -7.69767 400.132 82.1798 17.8907 70.0024 -1166.74 ENERGY: 3712200 6278.2270 12219.2146 5054.7139 270.0506 -113790.9316 1551.4142 0.5587 0.0000 34979.8960 -53436.8566 306.4721 -88416.7526 -53247.3091 308.1035 -11907.2446 326.0140 455544.0547 9.8348 6.8610 SMD 3712300 -12.3721 -5.44724 -30.4874 0 0 -436.885 PRESSURE: 3712300 -11600.2 289.854 107.574 289.854 -11879.8 -81.9239 124.922 -90.4206 -12991.2 GPRESSURE: 3712300 712.165 200.715 -109.43 129.271 497.656 34.1014 -41.5869 224.425 -1052.18 PRESSAVG: 3712300 809.254 -34.0985 71.5314 -34.0985 293.125 19.3061 89.949 12.7416 -1073.22 GPRESSAVG: 3712300 824.391 -35.5 70.3818 -47.3282 298.695 17.9124 91.4516 -1.1429 -1076.56 ENERGY: 3712300 6299.1826 12204.1948 5016.3889 260.1580 -113891.6916 1460.4190 1.1002 0.0000 35234.4079 -53415.8403 308.7020 -88650.2482 -53227.5163 308.6174 -12157.1061 52.5478 455913.9068 9.7204 15.5086 SMD 3712400 -11.8417 -5.22546 -30.8492 0 0 -311.537 PRESSURE: 3712400 -11196.2 382.314 183.62 382.314 -11869.4 124.539 199.408 109.032 -13129.8 GPRESSURE: 3712400 1151.51 153.79 157.5 223.292 194.32 139.679 41.6931 149.458 -1031.12 PRESSAVG: 3712400 740.063 28.1642 32.407 28.1642 375.874 21.2107 47.3215 8.10759 -1179.11 GPRESSAVG: 3712400 736.414 29.3752 32.8961 26.941 370.563 12.2382 46.5074 18.9222 -1184.42 ENERGY: 3712400 6329.3053 12216.6885 5054.8010 243.7558 -113610.1303 1304.9370 1.2401 0.0000 35063.8133 -53395.5892 307.2073 -88459.4025 -53207.5817 308.6356 -12065.1500 104.9018 455289.3746 -21.0587 -25.8151 SMD 3712500 -11.8734 -5.32091 -30.6649 0 0 -375.902 PRESSURE: 3712500 -11273.6 -151.022 195.603 -151.022 -12137.4 335.551 212.276 325.607 -13427.5 GPRESSURE: 3712500 992.476 -88.8456 400.411 -163.793 84.8321 216.909 412.863 274.323 -994.387 PRESSAVG: 3712500 809.04 7.32124 187.758 7.32124 370.472 57.325 205.692 42.7385 -1187.15 GPRESSAVG: 3712500 801.922 1.22158 196.225 15.3599 374.06 66.7014 208.186 40.5232 -1179.78 ENERGY: 3712500 6424.8791 12376.2058 5103.1512 252.1719 -113916.8102 1426.1146 1.9752 0.0000 35021.3309 -53310.9816 306.8351 -88332.3126 -53129.4896 308.4978 -12279.5000 27.6403 455064.9812 -2.5447 -1.2643 SMD 3712600 -12.0856 -5.41341 -30.5088 0 0 -430.498 PRESSURE: 3712600 -11246.5 -50.3936 323.484 -50.3936 -12140.7 186.277 353.239 169.323 -13970.7 GPRESSURE: 3712600 827.359 -112.13 307.701 -90.3311 427.494 0.9727 205.138 162.946 -1866.91 PRESSAVG: 3712600 732.333 46.7192 154.887 46.7192 313.015 51.9033 175.585 38.1692 -1104.34 GPRESSAVG: 3712600 735.62 58.7956 148.353 42.7835 315.57 46.8282 182.134 29.2653 -1103.92 ENERGY: 3712600 6371.8956 12244.2208 5040.5273 238.4810 -113795.3496 1328.3909 4.7683 0.0000 35148.3066 -53418.7591 307.9476 -88567.0657 -53234.9140 308.7812 -12452.6304 -204.0204 455543.2002 -19.6621 -17.5772 SMD 3712700 -12.5488 -5.50292 -30.0981 0 0 -573.498 PRESSURE: 3712700 -11801.6 60.9306 223.771 60.9306 -11948.7 230.876 256.316 202.461 -13197.3 GPRESSURE: 3712700 637.061 -72.0012 20.7281 111.968 587.445 113.118 214.153 182.315 -1090.25 PRESSAVG: 3712700 794.813 -12.1843 162.011 -12.1843 326.522 74.0008 194.665 54.7925 -1059 GPRESSAVG: 3712700 796.38 -26.3919 171.106 4.29803 330.704 70.5595 182.73 62.5324 -1066.4 ENERGY: 3712700 6450.8144 12269.4492 5059.4335 231.8196 -113918.0111 1429.3955 5.4452 0.0000 35125.8304 -53345.8234 307.7507 -88471.6538 -53157.2287 308.8646 -12315.8559 44.7522 454425.4112 20.7794 20.2294 SMD 3712800 -12.2601 -5.87435 -30.0702 0 0 -583.549 PRESSURE: 3712800 -12245.2 49.5589 162.167 49.5589 -12275.9 189.146 187.106 163.287 -12688.6 GPRESSURE: 3712800 562.454 -102.825 129.873 119.577 230.923 -49.602 108.712 211.28 -686.213 PRESSAVG: 3712800 746.682 -7.08868 125.855 -7.08868 365.665 97.2773 152.919 68.5109 -1088.68 GPRESSAVG: 3712800 739.261 -10.991 111.423 -7.86334 361.409 100.935 162.117 80.2629 -1076.52 ENERGY: 3712800 6344.2295 12248.0005 4980.9720 249.9860 -113422.9762 1178.1749 3.2699 0.0000 35019.9154 -53398.4281 306.8227 -88418.3435 -53213.6806 307.6997 -12403.2054 35.7214 455235.5163 7.8888 8.0506 SMD 3712900 -11.4762 -5.51381 -31.0372 0 0 -247.987 PRESSURE: 3712900 -11745.8 -171.444 106.238 -171.444 -12173.8 323.826 126.775 303.197 -13000.3 GPRESSURE: 3712900 675.168 -6.70009 159.214 -80.4088 30.7716 136.46 53.6605 41.1189 -1203.43 PRESSAVG: 3712900 698.221 -5.3126 196.854 -5.3126 257.609 143.199 220.992 117.856 -1052.95 GPRESSAVG: 3712900 699.016 3.91359 212.23 -6.2251 252.832 139.96 210.872 115.49 -1064.18 ENERGY: 3712900 6381.8024 12199.2796 5026.5026 243.1524 -113596.3032 1279.6041 2.3342 0.0000 35123.4613 -53340.1666 307.7299 -88463.6280 -53150.1145 307.5962 -12306.6367 -165.8291 454316.6671 -32.3734 -37.4424 SMD 3713000 -11.2582 -5.90877 -31.373 0 0 -131.654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3713000 -11204.1 122.353 -262.013 122.353 -12308.8 16.3154 -244.873 -1.33833 -13016.4 GPRESSURE: 3713000 1035.53 6.16817 -260.953 21.7669 -125.28 33.9044 -62.9171 36.9149 -1059.88 PRESSAVG: 3713000 861.317 -11.2639 152.948 -11.2639 196.277 156.849 169.302 140.482 -1070.01 GPRESSAVG: 3713000 857.657 -3.53045 151.149 -18.0517 196.103 158.756 175.93 132.941 -1060.67 TIMING: 3713000 CPU: 56324.5, 0.0231447/step Wall: 56324.5, 0.0231447/step, 22.7975 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3713000 6364.1361 12294.9187 5026.0853 245.1943 -113491.9178 1160.5455 2.1882 0.0000 35063.2299 -53335.6198 307.2022 -88398.8497 -53146.3557 308.1029 -12176.4480 -49.8769 455152.8855 -4.1372 -2.3029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3713000 WRITING COORDINATES TO DCD FILE AT STEP 3713000 WRITING COORDINATES TO RESTART FILE AT STEP 3713000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3713000 FINISHED WRITING RESTART VELOCITIES SMD 3713100 -11.1573 -5.98813 -30.8938 0 0 -298.471 PRESSURE: 3713100 -11176.7 -344.213 221.816 -344.213 -11668.2 245.855 236.002 222.99 -12723.9 GPRESSURE: 3713100 1099.55 -278.957 -39.644 -197.194 481.64 166.313 385.293 104.339 -740.73 PRESSAVG: 3713100 785.561 -96.8599 209.416 -96.8599 238.595 161.402 222.129 143.303 -1080.89 GPRESSAVG: 3713100 794.768 -103.809 205.131 -103.64 240.02 165.78 211.613 140.006 -1087.74 ENERGY: 3713100 6333.6454 12155.7647 5000.8991 259.5324 -113701.7539 1401.5296 1.6686 0.0000 35208.0519 -53340.6621 308.4711 -88548.7141 -53157.8677 308.3834 -11856.2599 280.1547 454735.4404 -18.9129 -17.6517 SMD 3713200 -11.7074 -5.61566 -30.6568 0 0 -381.176 PRESSURE: 3713200 -11374 -394.034 83.5455 -394.034 -11386 171.623 100.725 147.996 -13182.5 GPRESSURE: 3713200 668.305 -314.93 79.7079 -238.082 485.071 122.921 121.571 -59.5615 -1084.57 PRESSAVG: 3713200 840.879 -145.459 249.701 -145.459 294.048 60.7694 267.918 37.9796 -1034.53 GPRESSAVG: 3713200 835.064 -143.491 243.308 -131.151 291.205 59.3316 269.356 38.1155 -1034.83 ENERGY: 3713200 6335.5443 12159.2452 4977.9275 243.8136 -113269.3096 1110.6124 1.7008 0.0000 35102.2372 -53338.2285 307.5440 -88440.4658 -53149.0109 308.1706 -11980.8314 22.9354 455488.8675 33.4670 30.4794 SMD 3713300 -11.6658 -5.45326 -30.6881 0 0 -370.621 PRESSURE: 3713300 -11072.7 -67.1601 154.568 -67.1601 -11549.8 145.36 170.184 130.863 -13228.5 GPRESSURE: 3713300 1159.43 9.07145 259.587 -175.797 824.414 92.5265 178.045 171.359 -780.462 PRESSAVG: 3713300 752.939 -79.4645 206.861 -79.4645 316.326 113.075 220.989 93.7405 -1059.34 GPRESSAVG: 3713300 757.617 -83.164 213.292 -81.6998 320.199 121.618 228.597 91.5675 -1051.14 ENERGY: 3713300 6392.2298 12177.0985 5037.0398 254.8274 -113537.8303 1179.9579 1.0001 0.0000 35088.4044 -53407.2725 307.4228 -88495.6769 -53226.2064 308.1795 -11950.3286 401.1273 454719.6537 3.3088 8.8909 SMD 3713400 -11.6285 -5.71529 -30.7306 0 0 -356.205 PRESSURE: 3713400 -11471.8 -214.347 364.566 -214.347 -11693.3 20.0558 384.817 11.6679 -13207.7 GPRESSURE: 3713400 808.793 -37.5467 293.813 -187.58 535.548 30.7967 240.713 -44.5912 -989.575 PRESSAVG: 3713400 860.108 80.722 237.226 80.722 258.307 112.751 256.036 101.415 -1249.41 GPRESSAVG: 3713400 864.887 78.9288 228.933 75.0522 255.97 102.391 257.417 111.604 -1244.28 ENERGY: 3713400 6435.7033 12258.7421 5101.8559 253.0324 -113494.3817 1092.4866 1.3963 0.0000 34990.1375 -53361.0277 306.5618 -88351.1652 -53174.9657 307.8999 -12124.2864 118.2558 454730.3111 -43.6666 -41.1416 SMD 3713500 -12.0221 -5.46498 -30.4684 0 0 -447.652 PRESSURE: 3713500 -11226.2 -13.4705 813.278 -13.4705 -11854.6 54.4762 836.696 34.7623 -13272.7 GPRESSURE: 3713500 955.368 54.219 596.833 146.892 564.554 -34.2094 717.006 -97.4722 -1044.08 PRESSAVG: 3713500 749.657 -69.2719 206.137 -69.2719 361.573 81.3136 228.766 67.767 -1108.17 GPRESSAVG: 3713500 745.712 -63.2601 223.723 -58.6356 363.882 80.9729 232.597 64.6776 -1119.55 ENERGY: 3713500 6368.3932 12171.5878 4988.5575 245.0730 -113467.9967 1205.4118 2.1962 0.0000 35106.6651 -53380.1122 307.5828 -88486.7773 -53196.8802 307.5061 -12117.8278 158.6140 454498.2624 1.0214 -3.3182 SMD 3713600 -11.9238 -5.39922 -30.2496 0 0 -523.994 PRESSURE: 3713600 -12149 -34.3293 301.276 -34.3293 -12178.4 223.349 318.337 202.814 -13468.1 GPRESSURE: 3713600 562.948 -200.591 153.967 0.861047 350.497 40.3274 214.804 134.37 -1170.65 PRESSAVG: 3713600 724.362 -18.6567 234.043 -18.6567 369.989 162.019 254.357 142.94 -1091.4 GPRESSAVG: 3713600 725.039 -22.1166 221.13 -21.4052 369.256 165.82 250.337 138.714 -1089.35 ENERGY: 3713600 6473.8634 12070.0015 5005.5728 238.4586 -113610.1839 1273.4113 1.6809 0.0000 35213.1537 -53334.0418 308.5158 -88547.1955 -53156.4084 309.1024 -12598.5377 -85.7344 454709.3687 0.9831 1.6484 SMD 3713700 -11.6167 -5.44232 -30.7528 0 0 -349.539 PRESSURE: 3713700 -12134.2 406.805 60.5112 406.805 -12187.1 -83.3099 74.3577 -102.112 -13298.3 GPRESSURE: 3713700 212.593 139.697 106.541 178.969 75.2167 -26.6914 225.246 -162.673 -1384.57 PRESSAVG: 3713700 751.253 4.98707 241.027 4.98707 314.098 151.306 256.041 130.106 -1010.98 GPRESSAVG: 3713700 747.695 3.90837 247.18 -1.46978 305.614 153.597 259.658 132.534 -1011.29 ENERGY: 3713700 6372.1619 12217.0623 4992.8414 246.9199 -113467.4379 1128.0346 1.1276 0.0000 35274.8409 -53234.4492 309.0562 -88509.2901 -53044.9821 309.4463 -12539.8759 -365.5860 455545.1411 18.1231 14.0074 SMD 3713800 -11.3681 -5.08029 -30.9794 0 0 -271.163 PRESSURE: 3713800 -11418.9 147.674 245.477 147.674 -12162.3 320.017 256.891 309.299 -13312.6 GPRESSURE: 3713800 815.406 25.9574 422.767 104.421 263.982 449.218 86.9966 241.529 -1208.5 PRESSAVG: 3713800 743.57 -11.2002 213.941 -11.2002 355.556 141.823 227.877 131.043 -1033.56 GPRESSAVG: 3713800 745.642 -3.7025 208.181 -9.70683 360.625 138.847 220.947 129.372 -1034.85 ENERGY: 3713800 6386.6065 12229.3296 5000.6248 234.8554 -113283.4902 1093.8448 0.6568 0.0000 35229.2938 -53108.2786 308.6572 -88337.5725 -52921.5950 309.4949 -12297.9055 -43.0361 455161.7713 21.8539 23.8067 SMD 3713900 -11.5173 -5.2664 -31.0116 0 0 -260.354 PRESSURE: 3713900 -11548.1 162.011 458.316 162.011 -11799.8 246.504 464.676 238.083 -13348.4 GPRESSURE: 3713900 629 11.6972 256.091 259.227 366.432 163.453 95.2868 286.578 -1151.93 PRESSAVG: 3713900 768.725 70.6552 262.185 70.6552 284.11 99.4181 268.777 89.6797 -1002.91 GPRESSAVG: 3713900 771.106 70.4151 273.079 65.3688 293.806 93.8278 267.265 87.8547 -1006.74 ENERGY: 3713900 6436.5804 12216.7008 4983.8875 269.5985 -113589.9714 1213.2559 0.2321 0.0000 35321.4552 -53148.2610 309.4646 -88469.7162 -52970.4423 309.2245 -12232.1009 -52.1671 455118.4071 16.6401 19.3916 SMD 3714000 -11.5706 -4.76711 -30.9636 0 0 -277.367 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3714000 -11453.8 49.3712 352.518 49.3712 -11600.2 129.996 359.231 126.033 -13119 GPRESSURE: 3714000 711.626 24.3796 121.576 7.38617 417.146 144.383 97.5847 -42.9554 -978.835 PRESSAVG: 3714000 778.735 -23.1506 285.432 -23.1506 396.519 73.1017 292.346 66.7578 -1139.89 GPRESSAVG: 3714000 777.609 -32.4139 264.669 -15.7823 382.968 71.8964 289.392 83.3588 -1135.18 TIMING: 3714000 CPU: 56347.4, 0.0229457/step Wall: 56347.4, 0.0229457/step, 22.5951 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3714000 6327.2966 12201.3630 5093.7427 252.4728 -113501.7756 1290.5696 0.3115 0.0000 35182.0012 -53154.0182 308.2428 -88336.0194 -52970.4198 309.7603 -12057.6752 49.9794 455703.8528 11.7869 8.4646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3714000 WRITING COORDINATES TO DCD FILE AT STEP 3714000 WRITING COORDINATES TO RESTART FILE AT STEP 3714000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3714000 FINISHED WRITING RESTART VELOCITIES SMD 3714100 -12.0257 -5.29584 -30.246 0 0 -526.984 PRESSURE: 3714100 -11665.1 -182.146 736.909 -182.146 -11996.1 325.435 746.537 321.834 -13876.8 GPRESSURE: 3714100 532.868 126.561 416.136 -26.5798 85.1338 -1.12349 398.847 197.903 -1505.59 PRESSAVG: 3714100 766.014 38.8758 200.653 38.8758 316.453 114.299 208.879 110.246 -1115.15 GPRESSAVG: 3714100 767.041 36.6935 208.817 37.9792 312.987 125.57 211.006 98.2894 -1114.52 ENERGY: 3714100 6351.5354 12156.9583 4987.7027 264.0117 -113541.6820 1269.4891 0.4485 0.0000 35311.3655 -53200.1709 309.3762 -88511.5364 -53012.9060 309.1638 -12512.7070 -295.8643 455724.0146 -10.8939 -11.4964 SMD 3714200 -11.9867 -5.37622 -30.0985 0 0 -578.59 PRESSURE: 3714200 -11384 -35.3798 170.39 -35.3798 -11553.3 469.045 179.175 464.051 -12656.4 GPRESSURE: 3714200 765.617 60.735 206.652 -15.3143 812.574 362.377 208.409 166.531 -874.289 PRESSAVG: 3714200 736.571 104.732 211.937 104.732 285.549 168.936 220.469 162.367 -998.397 GPRESSAVG: 3714200 744.149 111.342 223.71 101.051 296.412 161.656 223.939 150.187 -1004.1 ENERGY: 3714200 6418.2026 12164.8209 4978.9799 243.1223 -113432.1156 1377.1814 1.1061 0.0000 35068.0454 -53180.6571 307.2444 -88248.7024 -53001.5341 308.9063 -11864.5509 234.6342 456299.4811 7.9077 12.1535 SMD 3714300 -11.4674 -5.06783 -30.7327 0 0 -358.603 PRESSURE: 3714300 -11286 -128.185 320.653 -128.185 -12293.5 -124.746 327.684 -126.64 -13161.4 GPRESSURE: 3714300 804.55 -268.852 256.463 -265.124 202.549 -65.7652 500.334 -138.396 -1174.32 PRESSAVG: 3714300 804.264 -43.9935 178.377 -43.9935 279.292 52.6405 186.339 52.2542 -1126.4 GPRESSAVG: 3714300 798.329 -51.3768 174.934 -29.6973 275.051 49.565 185.268 67.1533 -1122.6 ENERGY: 3714300 6409.8995 12102.4623 4979.5958 274.1422 -113270.0046 1174.9084 0.7959 0.0000 35175.8563 -53152.3442 308.1890 -88328.2005 -52969.2491 308.3561 -12246.9546 -55.7392 455796.9103 -14.2821 -16.4074 SMD 3714400 -11.4929 -5.67942 -30.5693 0 0 -415.737 PRESSURE: 3714400 -11202.2 288.895 404.656 288.895 -12367.6 -158.837 408.965 -164.816 -13280.1 GPRESSURE: 3714400 1019.39 76.7629 280.902 265.046 224.852 -262.657 167.313 -289.859 -941.182 PRESSAVG: 3714400 809.371 76.7077 230.046 76.7077 241.26 57.8848 235.746 51.3056 -1045.7 GPRESSAVG: 3714400 812.881 80.0515 221.111 65.9162 242.676 57.1646 237.046 46.7876 -1040.8 ENERGY: 3714400 6395.7164 12171.0939 5018.8168 259.6393 -113350.7315 1235.5668 0.7548 0.0000 35231.0344 -53038.1089 308.6724 -88269.1433 -52848.1177 308.3051 -12283.3020 101.0195 455567.1329 1.6432 4.9176 SMD 3714500 -12.187 -5.14728 -30.4991 0 0 -440.479 PRESSURE: 3714500 -11614.9 39.0032 547.004 39.0032 -12478.8 -190.273 555.292 -186.662 -14254.1 GPRESSURE: 3714500 517.999 -45.1145 323.11 28.732 16.7164 -179.53 407.332 -411.907 -1646.42 PRESSAVG: 3714500 843.379 -34.2728 234.144 -34.2728 243.36 106.441 241.796 102.271 -1109.17 GPRESSAVG: 3714500 835.493 -29.0202 225.136 -33.9937 243.899 113.897 243.765 104.783 -1105.44 ENERGY: 3714500 6425.2708 12280.1373 5058.4518 257.1338 -113465.7826 1201.7402 1.6914 0.0000 35158.3836 -53082.9737 308.0359 -88241.3573 -52902.2654 309.1856 -12782.5861 -370.5673 455849.8648 -7.4760 -8.6812 SMD 3714600 -11.7744 -5.5452 -30.7344 0 0 -359.059 PRESSURE: 3714600 -11575.9 107.019 441.564 107.019 -11579.8 265.161 450.621 263.743 -13734.4 GPRESSURE: 3714600 630.935 143.634 226.409 17.9102 545.412 40.923 308.037 190.71 -1273.94 PRESSAVG: 3714600 869.722 -58.9419 304.795 -58.9419 353.941 54.6986 312.711 58.7083 -1192.7 GPRESSAVG: 3714600 868.207 -66.9468 325.469 -59.9165 349.728 48.1139 309.144 58.0381 -1192.76 ENERGY: 3714600 6334.8028 12132.3959 5013.9683 250.8325 -113214.4449 1151.1156 1.9797 0.0000 35310.5289 -53018.8210 309.3689 -88329.3500 -52838.1429 309.1087 -12296.6771 -32.5315 456540.4142 10.3208 8.3926 SMD 3714700 -11.5311 -5.55061 -30.916 0 0 -296.323 PRESSURE: 3714700 -11243 287.101 259.085 287.101 -11266.1 2.0252 269.731 -2.75701 -13164.3 GPRESSURE: 3714700 1029.36 102.461 131.87 11.2963 836.043 -41.8936 142.045 -34.1256 -1042.33 PRESSAVG: 3714700 800.838 17.2369 204.195 17.2369 399.655 64.2361 213.451 60.7636 -1216.19 GPRESSAVG: 3714700 810.446 15.351 194.322 21.0069 393.411 62.5641 219.999 61.9106 -1221.92 ENERGY: 3714700 6432.3622 12234.7282 5018.9002 249.1550 -113348.7466 1383.2110 1.9957 0.0000 35029.4073 -52998.9871 306.9059 -88028.3943 -52817.5477 308.7727 -11891.1679 274.3588 456086.1799 -5.2312 -6.0212 SMD 3714800 -11.7129 -5.6598 -30.6075 0 0 -403.856 PRESSURE: 3714800 -11637.2 115.113 669.053 115.113 -12205.3 -21.9743 683.05 -30.0724 -13525 GPRESSURE: 3714800 833.473 48.2657 341.936 -41.9766 229.15 46.2461 408.405 -94.4907 -1392.19 PRESSAVG: 3714800 779.796 64.6644 358.965 64.6644 346.935 65.1082 371.769 58.9605 -1094.34 GPRESSAVG: 3714800 778.814 67.1624 362.457 55.4062 361.908 64.1105 361.552 58.1311 -1103.26 ENERGY: 3714800 6416.4079 12179.1947 4980.6784 245.9107 -113172.6914 1082.8006 1.5010 0.0000 35322.9883 -52943.2098 309.4781 -88266.1980 -52761.1111 309.1599 -12455.8133 -109.8557 456266.0142 10.7986 12.4889 SMD 3714900 -11.5362 -5.28381 -31.3522 0 0 -145.503 PRESSURE: 3714900 -11641.5 56.5097 543.158 56.5097 -11990 81.6386 557.443 76.9958 -13051.2 GPRESSURE: 3714900 737.125 244.481 362.414 30.9725 236.161 113.305 191.076 109.795 -913.163 PRESSAVG: 3714900 835.072 66.8537 215.308 66.8537 336.358 -65.7557 228.914 -73.7285 -1195.3 GPRESSAVG: 3714900 815.958 63.7021 219.459 77.7408 332.772 -58.8287 229.282 -74.9616 -1182.2 ENERGY: 3714900 6400.1382 12364.8595 5061.8018 243.9712 -113382.4390 1090.2733 1.2475 0.0000 35230.9620 -52989.1855 308.6718 -88220.1474 -52797.5162 309.9363 -12227.5496 20.0412 456062.0835 -7.9557 -11.1563 SMD 3715000 -11.4433 -5.94783 -31.5898 0 0 -63.2936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3715000 -11811.8 361.942 231.816 361.942 -11251.5 -27.9655 247.996 -23.6377 -13291.6 GPRESSURE: 3715000 684.069 266.005 278.187 322.038 747.656 140.982 202.952 -49.638 -834.342 PRESSAVG: 3715000 704.382 55.6597 267.904 55.6597 378.825 -46.471 282.883 -49.3188 -1058.66 GPRESSAVG: 3715000 718.545 78.714 269.273 43.0414 371.54 -45.8354 295.125 -46.3494 -1064.59 TIMING: 3715000 CPU: 56370.4, 0.0230088/step Wall: 56370.4, 0.0230088/step, 22.6509 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3715000 6460.4668 12204.3800 5033.3817 239.8438 -113555.4270 1348.6754 1.9078 0.0000 35239.3935 -53027.3779 308.7456 -88266.7715 -52843.8651 309.8127 -12118.3079 199.1277 454689.0817 8.1829 8.4998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3715000 WRITING COORDINATES TO DCD FILE AT STEP 3715000 WRITING COORDINATES TO RESTART FILE AT STEP 3715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3715000 FINISHED WRITING RESTART VELOCITIES SMD 3715100 -11.4691 -5.33021 -31.1703 0 0 -209.363 PRESSURE: 3715100 -12120.7 190.536 249.939 190.536 -12713.8 61.3986 270.605 60.4588 -13027 GPRESSURE: 3715100 214.045 73.5356 164.403 71.0842 -337.76 121.426 288.624 81.3335 -1153.77 PRESSAVG: 3715100 746.263 90.6456 233.901 90.6456 293.045 32.1664 253.54 33.7551 -1122.18 GPRESSAVG: 3715100 747.831 69.6316 233.422 95.3333 292.779 37.5947 247.644 23.788 -1123.31 ENERGY: 3715100 6459.6157 12214.4274 5011.9703 259.5688 -113231.4359 975.9495 1.6826 0.0000 35340.3850 -52967.8366 309.6305 -88308.2217 -52779.5996 309.7659 -12620.4988 -425.8272 455655.7577 -27.6228 -27.5658 SMD 3715200 -11.5 -5.47622 -31.1477 0 0 -217.581 PRESSURE: 3715200 -11286.7 -20.0865 115.015 -20.0865 -11848.7 41.6396 129.629 49.3241 -13487 GPRESSURE: 3715200 645.376 68.4275 184.681 -17.2372 226.116 23.3608 79.8196 -15.6329 -1469.98 PRESSAVG: 3715200 751.191 2.04699 277.451 2.04699 222.503 69.1965 296.41 70.9619 -1009.5 GPRESSAVG: 3715200 759.056 3.29064 276.37 4.2156 227.581 56.8196 291.714 76.6308 -1009.33 ENERGY: 3715200 6457.2967 12185.8493 4955.0249 256.9014 -113272.9341 1068.4788 0.8432 0.0000 35355.5645 -52992.9755 309.7635 -88348.5400 -52808.8466 309.2563 -12207.4549 -199.4957 456194.1207 -11.9350 -7.5627 LDB: ============= START OF LOAD BALANCING ============== 56382.6 LDB: ============== END OF LOAD BALANCING =============== 56382.6 SMD 3715300 -11.3773 -5.45252 -31.3126 0 0 -160.645 PRESSURE: 3715300 -11544.8 14.1179 113.246 14.1179 -12279.2 188.801 126.936 196.433 -13569.3 GPRESSURE: 3715300 515.637 26.2803 98.8975 37.6544 -177.628 149.253 53.0809 63.5477 -1529.23 PRESSAVG: 3715300 784.233 -78.0073 222.811 -78.0073 206.134 171.628 233.312 178.988 -952.762 GPRESSAVG: 3715300 777.177 -63.7808 228.551 -81.7124 207.168 168.874 238.278 179.835 -945.943 ENERGY: 3715300 6405.9528 12339.9226 5018.6688 245.4777 -113438.5479 1224.2407 0.9657 0.0000 35230.8931 -52972.4265 308.6712 -88203.3196 -52785.9644 309.7868 -12464.4317 -397.0728 456099.3663 12.5352 12.8005 LDB: ============= START OF LOAD BALANCING ============== 56384.9 LDB: TIME 56384.9 LOAD: AVG 1.50767 MAX 1.54018 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22491 LDB: TIME 56384.9 LOAD: AVG 1.50767 MAX 1.54018 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22491 LDB: ============== END OF LOAD BALANCING =============== 56384.9 SMD 3715400 -11.0871 -5.6237 -31.2737 0 0 -174.502 PRESSURE: 3715400 -11108.1 -1.6676 457.002 -1.6676 -11762 270.133 470.541 270.725 -12984.4 GPRESSURE: 3715400 1274.48 -7.07555 189.815 -129.113 573.464 135.075 379.985 87.9234 -957.737 PRESSAVG: 3715400 804.028 -124.181 244.867 -124.181 224.961 192.492 257.407 194.992 -1119.68 GPRESSAVG: 3715400 803.878 -124.411 240.822 -127.65 232.955 200.827 257.076 191.953 -1124.42 ENERGY: 3715400 6431.8511 12267.7789 5083.8624 244.7816 -113461.7615 1210.4424 0.8253 0.0000 35304.1814 -52918.0384 309.3133 -88222.2198 -52732.3307 310.2856 -11951.4861 296.7343 456099.0896 -30.2300 -29.1956 SMD 3715500 -11.1269 -5.42688 -31.4625 0 0 -109.268 PRESSURE: 3715500 -11418.7 -231.34 248.557 -231.34 -11797.9 -72.0701 252.745 -74.7536 -13937.9 GPRESSURE: 3715500 917.512 -113.057 95.3982 -188.055 209.446 -191.67 -47.6767 -29.2277 -1760.45 PRESSAVG: 3715500 782.734 -95.0338 176.067 -95.0338 348.016 9.65127 188.781 7.90168 -1051.85 GPRESSAVG: 3715500 786.501 -104.43 170.298 -91.4282 331.105 8.18081 182.097 14.7657 -1049.43 ENERGY: 3715500 6433.0155 12333.3846 5019.7359 250.5537 -113109.2788 962.1214 0.6893 0.0000 35237.7124 -52872.0659 308.7309 -88109.7783 -52678.5388 309.4709 -12384.8253 -211.1626 456087.0857 26.3013 22.7243 SMD 3715600 -11.1114 -5.58731 -31.381 0 0 -137.926 PRESSURE: 3715600 -11584.3 -224.954 -32.1159 -224.954 -11595.1 -331.525 -22.4295 -329.281 -14073 GPRESSURE: 3715600 638.897 -95.0809 -14.9332 -356.679 368.65 -166.91 -8.111 -298.607 -1370.85 PRESSAVG: 3715600 753.586 -120.51 104.22 -120.51 327.508 6.83573 109.406 5.8533 -1090.78 GPRESSAVG: 3715600 749.869 -115.841 103.94 -126.836 331.354 7.61194 118.309 -1.82388 -1100.79 ENERGY: 3715600 6431.3434 12450.9876 5024.4721 260.4117 -113219.3568 966.6713 0.9496 0.0000 35239.1055 -52845.4157 308.7431 -88084.5212 -52658.8314 309.9838 -12417.4762 -121.1013 455891.4805 -3.2284 -6.5229 SMD 3715700 -11.6787 -5.13576 -30.9256 0 0 -296.465 PRESSURE: 3715700 -10911.8 55.2358 415.209 55.2358 -11563.2 -201.144 429.064 -202.511 -13016 GPRESSURE: 3715700 1262.2 4.52607 350.346 -145.076 729.425 20.2205 264.528 -313.314 -579.578 PRESSAVG: 3715700 882.498 -133.992 190.959 -133.992 261.556 101.613 204.154 105.583 -1099.65 GPRESSAVG: 3715700 874.255 -130.525 191.719 -126.991 275.781 100.247 197.542 109.719 -1095.73 ENERGY: 3715700 6412.6116 12214.6347 4969.5373 252.8546 -113570.3091 1428.2012 1.2955 0.0000 35422.9263 -52868.2480 310.3536 -88291.1743 -52682.2786 310.4960 -11830.3600 470.6837 455990.6200 14.8024 18.1017 SMD 3715800 -11.5395 -5.315 -31.1531 0 0 -217.787 PRESSURE: 3715800 -12206.3 -176.349 -24.9133 -176.349 -11905.5 -289.421 -13.0927 -294.444 -13112.7 GPRESSURE: 3715800 58.2682 -118.982 -63.9933 -18.8549 -250.589 -191.302 -92.4375 -269.938 -1266.97 PRESSAVG: 3715800 800.661 11.6334 70.8591 11.6334 277.736 45.6661 83.7121 40.389 -1028.22 GPRESSAVG: 3715800 810.118 -1.00203 70.4873 15.5329 269.144 52.1454 94.7032 35.9701 -1031.17 ENERGY: 3715800 6472.5673 12254.9922 4944.6641 232.1890 -113298.2695 1192.7723 1.8134 0.0000 35320.7708 -52878.5006 309.4586 -88199.2713 -52688.0185 309.6981 -12408.1589 -486.4296 456974.7500 16.7251 16.0309 SMD 3715900 -11.5079 -5.26636 -31.1831 0 0 -207.715 PRESSURE: 3715900 -10796.2 -186.561 330.206 -186.561 -11044.3 -31.5712 353.316 -30.4403 -12571.9 GPRESSURE: 3715900 1375.81 131.218 200.479 79.6217 1096.23 -10.1609 38.7095 29.6708 -758.123 PRESSAVG: 3715900 857.454 -108.137 45.0264 -108.137 268.244 1.44659 65.0307 -1.33273 -1083.69 GPRESSAVG: 3715900 854.105 -99.2699 54.144 -113.135 275.228 -7.8784 59.7022 5.28017 -1079.02 ENERGY: 3715900 6378.1347 12198.3307 5038.9980 253.4641 -113816.8653 1451.6115 2.2987 0.0000 35604.8344 -52889.1931 311.9474 -88494.0274 -52704.0377 310.3178 -11470.8176 571.3049 455411.6943 14.0028 16.7707 SMD 3716000 -11.6004 -5.40751 -31.3486 0 0 -150.564 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3716000 -12154.3 -69.9529 115.514 -69.9529 -12766 -130.486 132.267 -135.324 -13514.2 GPRESSURE: 3716000 419.363 144.074 30.2056 -9.10261 -358.343 -125.591 -53.4996 34.5007 -1535.56 PRESSAVG: 3716000 773.671 -34.2756 40.718 -34.2756 240.23 10.0998 61.999 7.48341 -1029.73 GPRESSAVG: 3716000 769.558 -30.5309 40.9453 -19.8798 240.336 11.0756 61.3788 18.3255 -1023.82 TIMING: 3716000 CPU: 56393.4, 0.0229672/step Wall: 56393.4, 0.0229672/step, 22.6036 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3716000 6486.0530 12137.8565 5055.8546 267.8755 -113167.3609 1055.4429 1.5013 0.0000 35248.6791 -52914.0980 308.8270 -88162.7771 -52727.7110 309.6891 -12811.4750 -491.5147 456802.4998 -5.2779 -4.6416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3716000 WRITING COORDINATES TO DCD FILE AT STEP 3716000 WRITING COORDINATES TO RESTART FILE AT STEP 3716000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3716000 FINISHED WRITING RESTART VELOCITIES SMD 3716100 -11.6926 -5.33437 -31.144 0 0 -221.993 PRESSURE: 3716100 -12049.5 -262.128 -169.576 -262.128 -12269.2 -546.287 -154.951 -559.091 -13410.7 GPRESSURE: 3716100 316.527 -194.801 -159.961 -89.7924 104.427 -359.29 -20.3696 -80.2898 -1144.44 PRESSAVG: 3716100 731.903 -30.264 67.3008 -30.264 202.239 33.2799 83.366 23.027 -823.203 GPRESSAVG: 3716100 735.521 -36.6577 59.4535 -39.1291 197.756 42.9992 89.6816 16.9415 -829.1 ENERGY: 3716100 6430.7318 12323.4412 5051.5842 252.4953 -113497.6913 1134.6909 1.9218 0.0000 35299.1002 -53003.7260 309.2688 -88302.8262 -52812.3799 309.7600 -12576.4745 -241.1622 455460.6904 36.9795 34.7258 SMD 3716200 -11.7657 -5.00499 -31.3357 0 0 -155.74 PRESSURE: 3716200 -11547.1 -8.98754 201.801 -8.98754 -11970.1 -272.46 212.011 -276.198 -12539.5 GPRESSURE: 3716200 640.604 98.2152 257.108 -20.2035 262.15 -113.233 271.742 -106.024 -694.212 PRESSAVG: 3716200 714.108 5.11488 176.597 5.11488 288.603 -64.8554 187.413 -70.6384 -941.805 GPRESSAVG: 3716200 712.717 5.30449 178.179 6.30047 287.746 -70.6027 188.106 -66.2986 -954.798 ENERGY: 3716200 6407.2864 12304.9817 5020.9351 238.0812 -113245.5886 1158.0858 1.7791 0.0000 35182.8595 -52931.5798 308.2503 -88114.4393 -52744.4901 309.0345 -12018.8942 69.5142 456165.2681 20.3020 15.2214 SMD 3716300 -11.6103 -5.16067 -31.1377 0 0 -224.883 PRESSURE: 3716300 -11505 -70.2109 108.998 -70.2109 -11990.9 86.9705 124.321 93.5257 -13070.6 GPRESSURE: 3716300 1054.86 -68.7402 174.338 -70.6372 322.168 239.701 154.076 274.499 -620.924 PRESSAVG: 3716300 715.405 3.38468 118.979 3.38468 196.416 -69.1032 133.546 -65.2086 -943.802 GPRESSAVG: 3716300 712.681 -2.26451 122.233 3.72837 202.598 -65.8793 130.037 -65.8274 -936.076 ENERGY: 3716300 6443.8551 12255.9519 5049.9298 254.9820 -113273.6441 1136.0962 2.7532 0.0000 35327.3307 -52802.7452 309.5161 -88130.0759 -52612.4068 309.2265 -12188.8172 252.0354 456122.0126 -10.6599 -6.9324 SMD 3716400 -11.7388 -4.88454 -31.0025 0 0 -272.17 PRESSURE: 3716400 -11442.6 -35.4904 358.643 -35.4904 -12498.1 -291.371 365.357 -296.311 -12830 GPRESSURE: 3716400 1073.25 4.56421 358.88 -27.3488 201.766 -189.284 163.501 -261.914 -549.897 PRESSAVG: 3716400 865.245 -133.478 90.9536 -133.478 64.2197 -72.2208 101.402 -70.4633 -970.872 GPRESSAVG: 3716400 867.667 -130.871 81.3701 -139.457 62.6433 -69.9271 108.928 -68.2295 -968.986 ENERGY: 3716400 6473.1479 12175.6830 4975.0606 249.8377 -113387.1539 1302.9802 1.1366 0.0000 35401.0316 -52808.2764 310.1618 -88209.3080 -52624.1641 310.0629 -12256.8927 241.7063 455129.7866 -13.8023 -12.8920 SMD 3716500 -11.7155 -4.87488 -30.8082 0 0 -340.014 PRESSURE: 3716500 -11341.9 308.626 187.914 308.626 -12229.9 188.264 193.773 178.67 -12828.2 GPRESSURE: 3716500 830.379 251.574 156.697 262.681 197.6 264.567 274.173 71.4016 -923.124 PRESSAVG: 3716500 742.836 -94.3724 130 -94.3724 94.7554 -65.5172 135.625 -73.8879 -860.328 GPRESSAVG: 3716500 748.716 -85.2779 132.932 -93.7949 93.5902 -78.891 125.653 -79.3862 -866.169 ENERGY: 3716500 6439.0329 12212.6451 5025.4371 262.5526 -113133.6066 1097.7037 2.0026 0.0000 35351.3073 -52742.9254 309.7262 -88094.2327 -52553.0881 310.0206 -12133.3156 34.9516 455368.7846 -7.5791 -7.9542 SMD 3716600 -11.3809 -5.56191 -31.1265 0 0 -229.797 PRESSURE: 3716600 -11268.3 -307.295 -7.57866 -307.295 -12607.6 -91.5342 2.63377 -101.15 -12943.3 GPRESSURE: 3716600 655.892 -313.892 -19.6478 -90.3247 214.185 -238.267 -82.8978 -144.565 -1186.84 PRESSAVG: 3716600 756.498 -50.6255 182.174 -50.6255 221.805 -0.962208 190.308 -10.6329 -961.695 GPRESSAVG: 3716600 742.307 -52.4456 190.363 -44.697 220.896 11.7077 188.047 -7.53989 -965.618 ENERGY: 3716600 6390.1309 12267.7158 5029.3814 271.4594 -113127.8589 934.8458 1.0955 0.0000 35421.7706 -52811.4595 310.3435 -88233.2301 -52627.7199 310.4612 -12273.0771 -105.5865 455165.9440 5.5359 -0.8051 SMD 3716700 -11.5037 -5.08116 -31.4951 0 0 -102.088 PRESSURE: 3716700 -11337.5 -351.84 283.44 -351.84 -12255.7 54.498 304.299 43.2281 -13040.1 GPRESSURE: 3716700 688.394 -121.878 182.082 -112.802 271.769 -6.23748 345.583 -60.1613 -1081.72 PRESSAVG: 3716700 712.567 -42.4073 170.353 -42.4073 279.187 -13.6166 185.294 -26.5221 -1060.88 GPRESSAVG: 3716700 715.324 -38.7221 161.462 -42.9431 279.236 -14.9582 193.764 -27.6773 -1054.18 ENERGY: 3716700 6415.6573 12140.6110 5098.2847 249.6408 -113099.7258 950.1632 3.1037 0.0000 35540.7901 -52701.4750 311.3863 -88242.2652 -52515.7459 310.3880 -12211.0876 -40.5190 455141.1113 -23.0408 -19.8735 SMD 3716800 -11.6008 -4.83567 -31.1619 0 0 -218.198 PRESSURE: 3716800 -11126.7 -295.842 76.5758 -295.842 -12136.7 -147.043 99.763 -163.065 -13288.6 GPRESSURE: 3716800 901.179 -171.154 267.416 -122.867 -26.606 -238.279 129.248 -273.693 -1258.52 PRESSAVG: 3716800 784.717 -102.029 108.4 -102.029 309.462 18.527 131.1 4.29112 -1028.55 GPRESSAVG: 3716800 794.576 -116.427 108.758 -95.6585 305.885 11.6758 121.308 -2.76858 -1026.99 ENERGY: 3716800 6458.0529 12234.4279 5063.8531 235.6360 -113070.7072 1060.2338 3.9960 0.0000 35138.3670 -52876.1406 307.8605 -88014.5076 -52696.9545 309.6161 -12183.9712 -127.9811 455010.0142 21.8750 24.4918 SMD 3716900 -11.6195 -5.07574 -31.1324 0 0 -228.788 PRESSURE: 3716900 -11405.7 -253.897 214.603 -253.897 -11853.8 222.503 231.369 217.174 -13095.6 GPRESSURE: 3716900 966.025 -220.452 61.8114 -84.7219 429.198 190.88 313.922 4.50088 -908.828 PRESSAVG: 3716900 760.925 -151.494 75.5113 -151.494 247.27 15.9831 97.0208 0.320282 -945.275 GPRESSAVG: 3716900 761.635 -143.045 85.6879 -157.366 238.327 2.19692 97.6053 18.6132 -943.729 ENERGY: 3716900 6456.7437 12314.4741 5081.4789 236.8418 -113180.9344 1153.7760 3.0659 0.0000 35115.4088 -52819.1453 307.6594 -87934.5541 -52634.1798 309.4025 -12118.3725 162.1316 455957.3707 20.9734 18.7445 SMD 3717000 -11.6174 -5.04219 -31.1831 0 0 -211.517 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3717000 -11621.5 -8.56699 169.211 -8.56699 -11917.2 68.8199 183.493 53.1653 -13397.3 GPRESSURE: 3717000 406.56 74.8626 284.314 -132.103 224.324 87.2434 318.039 -284.876 -1350.56 PRESSAVG: 3717000 917.308 -149.284 88.3619 -149.284 289.794 28.8978 105.124 21.7211 -1237.82 GPRESSAVG: 3717000 911.202 -139.228 84.9086 -158.588 296.698 52.9928 98.7272 7.45191 -1238.35 TIMING: 3717000 CPU: 56416.4, 0.0230032/step Wall: 56416.4, 0.0230032/step, 22.6326 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3717000 6380.1865 12164.9034 5071.7408 230.1882 -112973.7526 1083.5767 2.3051 0.0000 35183.9223 -52856.9296 308.2596 -88040.8519 -52671.1872 309.2662 -12312.0217 -239.8925 457005.5294 -10.2403 -10.1485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3717000 WRITING COORDINATES TO DCD FILE AT STEP 3717000 WRITING COORDINATES TO RESTART FILE AT STEP 3717000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3717000 FINISHED WRITING RESTART VELOCITIES SMD 3717100 -11.8538 -5.06949 -31.2835 0 0 -176.99 PRESSURE: 3717100 -11824.5 -268.921 362.077 -268.921 -11992.2 237.9 375.159 230.308 -13355.3 GPRESSURE: 3717100 478.66 -264.637 333.129 -34.0635 -5.57783 91.7625 342.296 -122.002 -1488.03 PRESSAVG: 3717100 659.041 -123.051 162.936 -123.051 375.31 40.3512 177.323 31.5217 -1024.66 GPRESSAVG: 3717100 663.36 -134.464 162.313 -102.039 375.783 35.2681 191.314 31.5367 -1028.6 ENERGY: 3717100 6528.1663 12179.4442 4970.2213 245.0472 -113061.6123 920.2317 1.7097 0.0000 35397.5579 -52819.2341 310.1314 -88216.7920 -52634.3840 309.4744 -12390.6882 -338.3170 457102.2708 3.2321 3.5156 SMD 3717200 -11.8726 -4.58665 -31.4942 0 0 -104.148 PRESSURE: 3717200 -11904.1 -272.61 160.877 -272.61 -12362.8 235.845 176.86 218.782 -13785.5 GPRESSURE: 3717200 448.679 -201.095 292.718 -15.2248 55.6154 250.151 204.629 193.791 -1652.2 PRESSAVG: 3717200 855.134 -94.4364 133.417 -94.4364 301.56 11.4742 147.117 -1.52735 -1104.39 GPRESSAVG: 3717200 850.239 -94.7028 131.464 -110.493 308.215 3.81851 145.058 1.84975 -1094.59 ENERGY: 3717200 6476.5588 12150.1557 5007.3241 258.6474 -113370.9576 1258.5043 2.8258 0.0000 35465.1606 -52751.7809 310.7237 -88216.9415 -52563.9744 310.5277 -12684.1397 -382.6368 456207.6671 17.4355 21.2875 SMD 3717300 -11.6851 -4.98237 -31.0868 0 0 -246.024 PRESSURE: 3717300 -11706.7 -306.627 502.942 -306.627 -11347.5 -2.85216 516.642 -29.4061 -13190.7 GPRESSURE: 3717300 371.619 -105.765 301.422 -82.313 389.767 66.7862 217.781 84.6102 -1207.33 PRESSAVG: 3717300 757.989 1.53582 163.722 1.53582 307.576 6.13528 175.825 -19.3254 -1090.18 GPRESSAVG: 3717300 755.369 5.38713 162.605 -5.86473 298.763 4.7492 183.173 -15.8392 -1092.33 ENERGY: 3717300 6399.2282 12376.6410 5000.5445 235.7615 -113256.1002 1197.1371 3.0521 0.0000 35204.9683 -52838.7675 308.4440 -88043.7358 -52646.2663 309.8024 -12081.6395 -148.6471 457129.6534 -8.2057 -12.7315 SMD 3717400 -11.6198 -4.39636 -31.1574 0 0 -221.841 PRESSURE: 3717400 -10888 -226.329 24.702 -226.329 -11369.1 22.077 42.9964 -3.22444 -13135.1 GPRESSURE: 3717400 1309.21 -44.429 151.776 -94.6303 665.329 -132.824 312.515 -108.419 -812.169 PRESSAVG: 3717400 760.465 -94.8903 257.704 -94.8903 329.96 145.502 273.023 120.74 -1063.57 GPRESSAVG: 3717400 760.768 -104.91 261.265 -86.8467 332.625 155.236 272.465 118.66 -1062.83 ENERGY: 3717400 6455.1996 12183.2231 4991.6569 243.3847 -113401.4846 1442.1406 3.0495 0.0000 35261.9916 -52820.8387 308.9436 -88082.8303 -52639.6516 309.8014 -11797.3976 387.4549 456601.4127 8.9527 10.1867 SMD 3717500 -12.1379 -4.42534 -31.026 0 0 -267.857 PRESSURE: 3717500 -11480.9 -134.086 148.605 -134.086 -12269.9 395.455 166.954 364.989 -13384.6 GPRESSURE: 3717500 713.117 101.54 76.6488 -26.8929 -14.7983 261.549 196.115 31.2448 -1141.66 PRESSAVG: 3717500 753.049 -97.1471 150.162 -97.1471 220.304 97.5082 171.375 70.8545 -974.971 GPRESSAVG: 3717500 759.698 -83.074 139.678 -89.7953 222.251 85.0119 174.924 57.7464 -976.481 ENERGY: 3717500 6556.7470 12205.1858 4937.7610 266.9106 -113319.9572 1323.4189 3.6360 0.0000 35229.9149 -52796.3829 308.6626 -88026.2979 -52604.8077 309.6317 -12378.4774 -147.7818 456565.7224 -0.5393 1.8226 SMD 3717600 -11.965 -4.5876 -31.132 0 0 -231.364 PRESSURE: 3717600 -11152.8 -217.598 -189.622 -217.598 -11652.3 -215.424 -169.343 -226.817 -12892.7 GPRESSURE: 3717600 946.077 -145.203 -329.17 9.75707 423.926 -97.2467 -205.997 -310.872 -847.742 PRESSAVG: 3717600 802.374 -81.0379 71.2093 -81.0379 251.87 31.2563 89.1578 10.2978 -965.711 GPRESSAVG: 3717600 794.692 -100.706 85.1777 -91.7686 253.473 39.665 69.6293 16.4059 -965.528 ENERGY: 3717600 6467.5850 12169.2517 5007.8707 230.1732 -113142.8876 1155.3762 1.9606 0.0000 35361.9225 -52748.7477 309.8192 -88110.6702 -52562.4134 309.5799 -11899.2707 174.0869 457037.3994 29.5112 27.5457 SMD 3717700 -11.8016 -4.73795 -31.3151 0 0 -168.114 PRESSURE: 3717700 -11577.4 -285.245 287.97 -285.245 -12500.9 -119.519 302.695 -114.777 -13480.2 GPRESSURE: 3717700 472.096 -148.052 224.842 -163.943 -122.115 51.1928 167.408 -92.0862 -1433.9 PRESSAVG: 3717700 795.54 -70.439 195.272 -70.439 236.242 58.8273 213.25 56.4826 -1037.73 GPRESSAVG: 3717700 795.973 -59.5008 197.781 -73.2305 237.487 55.1891 203.261 61.3811 -1042.23 ENERGY: 3717700 6508.7545 12265.3279 5047.9640 258.0984 -112957.4825 931.1335 2.0035 0.0000 35166.4566 -52777.7439 308.1066 -87944.2006 -52596.5914 309.5571 -12519.4960 -361.3073 456714.5664 -1.9821 -2.9225 SMD 3717800 -11.6775 -4.86504 -31.0868 0 0 -247.747 PRESSURE: 3717800 -11493.4 -361.114 218.289 -361.114 -12366.6 368.336 239.218 358.852 -13766.1 GPRESSURE: 3717800 626.117 -140.768 -13.2298 -292.561 101.791 197.369 131.191 98.0621 -1277.3 PRESSAVG: 3717800 765.572 -207.596 148.316 -207.596 204.702 76.6064 167.301 74.6191 -1110.38 GPRESSAVG: 3717800 777.414 -207.48 144.817 -201.962 203.574 84.0004 182.85 64.394 -1109.26 ENERGY: 3717800 6495.6482 12180.6077 4991.4038 255.4909 -113456.7450 1153.7038 3.1820 0.0000 35579.1284 -52797.5801 311.7222 -88376.7085 -52610.3694 309.6753 -12542.0223 -183.1319 455751.8392 -46.7005 -42.7589 SMD 3717900 -11.9549 -4.96041 -31.206 0 0 -206.7 PRESSURE: 3717900 -11171 -216.666 298.341 -216.666 -11511.1 -314.966 316.507 -329.218 -13104.2 GPRESSURE: 3717900 1151.11 -261.635 144.594 -203.942 568.948 -243.743 214.97 -204.94 -1082.08 PRESSAVG: 3717900 796.487 -79.8692 151.776 -79.8692 338.631 19.8597 172.14 6.34037 -1100.83 GPRESSAVG: 3717900 794.427 -73.7116 145.332 -84.337 324.175 8.36362 179.372 5.00353 -1104.17 ENERGY: 3717900 6506.2736 12366.0882 5043.4399 235.9682 -113546.3743 1433.0941 3.1310 0.0000 35303.7550 -52654.6242 309.3095 -87958.3792 -52463.2475 310.5366 -11928.7333 212.6578 456094.6630 11.4280 4.8095 SMD 3718000 -11.5501 -5.20788 -31.3187 0 0 -167.892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3718000 -11209.7 169.454 111.43 169.454 -11900.4 268.565 123.014 246.591 -13157.5 GPRESSURE: 3718000 587.855 115.915 243.322 72.5746 177.691 111.895 -96.3403 16.7123 -1157.54 PRESSAVG: 3718000 779.09 -67.141 109.306 -67.141 253.305 -26.2979 124.102 -43.7563 -1068.66 GPRESSAVG: 3718000 780.183 -81.731 116.571 -62.2793 256.804 -19.9898 112.199 -33.6399 -1063.72 TIMING: 3718000 CPU: 56439.4, 0.0229917/step Wall: 56439.4, 0.0229917/step, 22.6149 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3718000 6452.9050 12285.9510 4955.5538 253.7472 -113282.4431 1152.0059 2.5158 0.0000 35426.9748 -52752.7895 310.3891 -88179.7643 -52566.2126 311.0948 -12089.2287 -130.6642 455734.7975 -12.0878 -8.9099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3718000 WRITING COORDINATES TO DCD FILE AT STEP 3718000 WRITING COORDINATES TO RESTART FILE AT STEP 3718000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3718000 FINISHED WRITING RESTART VELOCITIES SMD 3718100 -12.0547 -4.66323 -31.4154 0 0 -134.637 PRESSURE: 3718100 -10895.5 -98.9673 -90.8035 -98.9673 -11324.9 298.976 -85.3904 279.2 -12923.2 GPRESSURE: 3718100 1252.92 2.50928 -154.866 -82.1946 925.096 9.63431 -259.355 -110.83 -665.497 PRESSAVG: 3718100 810.188 -79.7998 116.277 -79.7998 319.928 45.1732 125.7 27.8283 -1118.46 GPRESSAVG: 3718100 808.076 -69.2792 106.754 -76.4868 323.806 49.4383 132.55 21.8851 -1118.99 ENERGY: 3718100 6511.4358 12269.1835 5047.1620 260.1735 -113523.0592 1245.8558 2.2037 0.0000 35437.3082 -52749.7366 310.4797 -88187.0448 -52565.8539 310.4706 -11714.5518 504.1725 454843.6599 3.8842 4.2984 SMD 3718200 -12.3654 -4.80273 -31.3984 0 0 -140.912 PRESSURE: 3718200 -11305.7 -250.936 251.695 -250.936 -12010.1 307.378 260.253 292.42 -12934.6 GPRESSURE: 3718200 914.805 -136.137 37.7772 -288.555 155.828 339.308 35.0543 278.256 -693.079 PRESSAVG: 3718200 733.126 -100.134 34.8068 -100.134 308.158 99.9701 43.1087 81.9651 -1001.51 GPRESSAVG: 3718200 736.971 -103.219 43.8408 -101.68 310.169 95.8923 35.2537 87.5677 -1003.28 ENERGY: 3718200 6544.2283 12296.1043 5033.4210 254.5554 -113348.7672 1277.5240 2.0329 0.0000 35112.7419 -52828.1593 307.6360 -87940.9012 -52641.1794 309.9796 -12083.4655 125.8514 455480.4156 13.2577 14.6208 SMD 3718300 -11.9914 -4.63631 -31.4351 0 0 -128.495 PRESSURE: 3718300 -11638.3 55.7351 62.321 55.7351 -11894.6 -95.1468 76.4051 -108.709 -13291.9 GPRESSURE: 3718300 632.03 122.351 -15.3539 69.9018 499.577 114.93 -264.506 25.1529 -1108.95 PRESSAVG: 3718300 792.106 -107.683 59.599 -107.683 184.606 -33.5538 71.32 -48.6882 -1028.54 GPRESSAVG: 3718300 787.185 -101.611 54.9697 -104.105 190.269 -32.7564 73.2597 -53.5079 -1030.07 ENERGY: 3718300 6498.7090 12433.7789 5046.5450 250.5962 -113769.7392 1387.5873 2.6702 0.0000 35392.7886 -52757.0641 310.0896 -88149.8527 -52568.1420 309.9275 -12274.9485 7.5514 454691.2368 -17.2776 -17.5397 SMD 3718400 -11.7884 -4.93349 -31.3281 0 0 -166.008 PRESSURE: 3718400 -11646.4 49.6587 24.2408 49.6587 -12396.1 -92.0839 38.0243 -94.5464 -13074.3 GPRESSURE: 3718400 605.533 43.7341 -89.1137 68.0678 241.805 -212.884 -17.9184 -313.086 -1176.35 PRESSAVG: 3718400 771.717 -77.8466 37.5425 -77.8466 322.843 52.8366 52.2725 45.1532 -1154.49 GPRESSAVG: 3718400 772.892 -78.3957 37.6447 -82.8447 321.899 51.0658 50.9392 47.4473 -1150.99 ENERGY: 3718400 6555.2780 12334.7737 5026.4762 253.9242 -113235.7136 1154.4794 2.2154 0.0000 35176.1997 -52732.3670 308.1920 -87908.5667 -52550.2780 310.8273 -12372.2738 -109.6703 455483.9537 -19.9756 -18.7316 SMD 3718500 -11.8384 -4.77143 -31.0836 0 0 -251.315 PRESSURE: 3718500 -11637.3 -189.246 235.581 -189.246 -12671.1 139.495 245.838 132.412 -13772.8 GPRESSURE: 3718500 525.799 -94.1579 71.3383 -218.018 35.2624 -1.02013 36.9121 42.4229 -1569.73 PRESSAVG: 3718500 694.19 -73.8613 96.848 -73.8613 279.597 10.9326 109.32 3.45195 -994.031 GPRESSAVG: 3718500 695.799 -71.5708 107.455 -76.0868 283.413 0.997792 114.453 14.5538 -998.5 ENERGY: 3718500 6434.8829 12282.0907 4994.7959 234.1127 -112954.2783 927.6335 1.1170 0.0000 35331.3936 -52748.2518 309.5517 -88079.6454 -52553.0222 309.4126 -12693.7306 -336.2227 456595.8469 -6.7481 -6.4296 SMD 3718600 -11.5036 -5.04914 -31.0894 0 0 -249.65 PRESSURE: 3718600 -11319.7 -282.951 113.017 -282.951 -13158.5 -29.1873 121.81 -35.5647 -13243.9 GPRESSURE: 3718600 854.406 -13.4176 183.458 130.254 -428.998 -71.1051 153.759 -218.117 -1007.24 PRESSAVG: 3718600 742.002 -71.7599 112.624 -71.7599 207.221 27.6871 125.072 20.7359 -922.364 GPRESSAVG: 3718600 725.405 -83.1544 122.484 -66.5568 206.787 35.8149 117.777 11.3685 -922.152 ENERGY: 3718600 6511.9134 12389.7811 5043.3967 263.2723 -113348.8068 1163.7328 1.6338 0.0000 35190.0376 -52785.0392 308.3132 -87975.0767 -52591.0978 309.9924 -12574.0556 -193.9427 456159.6233 8.9530 3.3467 SMD 3718700 -11.3056 -5.18119 -31.4491 0 0 -125.028 PRESSURE: 3718700 -11486.1 -322.147 148.993 -322.147 -11238.2 501.412 150.131 498.68 -13152 GPRESSURE: 3718700 686.076 -173.127 132.028 -62.5072 1165.59 365.259 341.741 229.67 -932.584 PRESSAVG: 3718700 688.4 -102.827 106.733 -102.827 279.677 116.035 111.356 113.3 -1023.78 GPRESSAVG: 3718700 698.308 -98.6743 86.0448 -95.9142 275.337 116.441 120.699 106.709 -1018.29 ENERGY: 3718700 6500.9264 12254.7644 5036.2994 244.7798 -113568.8982 1331.7306 0.7944 0.0000 35400.6720 -52798.9313 310.1587 -88199.6033 -52611.0421 310.4367 -11958.7980 306.3617 454384.6106 -18.5676 -14.8807 SMD 3718800 -11.2751 -5.14607 -31.1162 0 0 -241.011 PRESSURE: 3718800 -11296.9 110.053 3.19775 110.053 -11587.4 624.639 5.03936 615.37 -13202.1 GPRESSURE: 3718800 794.834 33.9301 334.242 102.377 399.431 197.976 155.699 267.923 -1106.98 PRESSAVG: 3718800 732.166 18.9807 161.897 18.9807 359.8 186.853 164.777 182.651 -1118.5 GPRESSAVG: 3718800 730.194 15.5521 163.544 2.07512 361.297 176.747 161.187 191.026 -1119.18 ENERGY: 3718800 6515.6384 12262.9096 5050.8762 250.1610 -113356.6766 1236.9636 1.0662 0.0000 35192.4886 -52846.5731 308.3347 -88039.0617 -52658.5501 309.5185 -12028.8075 29.0957 453830.3535 -8.8444 -9.2292 SMD 3718900 -11.6686 -5.01723 -30.9482 0 0 -299.746 PRESSURE: 3718900 -11133.5 -177.317 451.363 -177.317 -11985.1 232.872 454.747 220.526 -12859.9 GPRESSURE: 3718900 1132.43 -154.521 355.734 29.7441 449.553 -32.4595 223.738 -165.379 -293.205 PRESSAVG: 3718900 646.4 -11.3964 131.871 -11.3964 324.093 250.619 135.421 238.385 -977.921 GPRESSAVG: 3718900 658.547 -7.70796 132.773 -10.003 313.995 265.499 140.295 230.024 -974.84 ENERGY: 3718900 6473.0433 12304.4849 5002.0908 234.8964 -113626.0509 1384.6288 0.6463 0.0000 35350.8132 -52875.4472 309.7218 -88226.2604 -52684.3043 309.6192 -11992.8422 429.5943 453464.4832 -2.4759 -0.7659 SMD 3719000 -11.3998 -5.3711 -30.963 0 0 -294.933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3719000 -11328 -147.817 22.4828 -147.817 -11394.8 472.798 20.5693 460.867 -13131.7 GPRESSURE: 3719000 1222.62 -237.813 157.495 -36.1858 824.067 411.653 -11.7133 223.396 -684.111 PRESSAVG: 3719000 657.257 -7.1052 103.188 -7.1052 322.696 175.553 105.86 162.512 -1057.67 GPRESSAVG: 3719000 651.065 -7.01034 101.505 -7.95828 332.314 174.579 97.3502 162.454 -1060.37 TIMING: 3719000 CPU: 56462.3, 0.0229241/step Wall: 56462.3, 0.0229241/step, 22.5421 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3719000 6409.3277 12189.6150 4987.5381 252.6434 -113679.9985 1284.8918 0.6355 0.0000 35572.6277 -52982.7193 311.6652 -88555.3470 -52789.7428 309.8002 -11951.4865 454.1907 454138.8596 -25.9070 -25.6633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3719000 WRITING COORDINATES TO DCD FILE AT STEP 3719000 WRITING COORDINATES TO RESTART FILE AT STEP 3719000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3719000 FINISHED WRITING RESTART VELOCITIES SMD 3719100 -11.9529 -5.31791 -31.2585 0 0 -192.618 PRESSURE: 3719100 -12029.6 -91.1837 342.078 -91.1837 -12253.3 54.22 340.905 48.176 -13637.6 GPRESSURE: 3719100 437.11 -135.557 252.401 5.63586 -146.029 16.6188 254.449 69.3332 -1358.7 PRESSAVG: 3719100 701.739 -132.253 118.44 -132.253 375.689 192.563 115.88 181.688 -1046.38 GPRESSAVG: 3719100 698.614 -144.205 116.595 -124.372 375.377 188.508 116.062 191.632 -1045.29 ENERGY: 3719100 6513.5708 12278.9571 5045.0921 249.4266 -113102.0949 944.2336 1.2648 0.0000 35117.7082 -52951.8417 307.6795 -88069.5499 -52770.0333 309.5118 -12640.1792 -355.8726 455616.7714 10.3486 9.5664 SMD 3719200 -11.5731 -5.44896 -30.7933 0 0 -354.598 PRESSURE: 3719200 -12237.4 -267.631 127.067 -267.631 -11930.4 -83.5407 127.398 -93.7023 -13141 GPRESSURE: 3719200 579.317 -21.2007 88.9039 -170.917 371.93 -88.6123 65.8668 -176.11 -948.058 PRESSAVG: 3719200 650.03 -47.5144 233.691 -47.5144 312.911 99.1217 234.075 90.9504 -1030.39 GPRESSAVG: 3719200 658.895 -39.4153 232.711 -45.528 310.629 97.5983 237.752 86.8956 -1032.35 ENERGY: 3719200 6530.2298 12288.2999 5000.3375 237.4640 -113494.6959 1103.7100 1.0536 0.0000 35476.8703 -52856.7308 310.8263 -88333.6011 -52668.3299 308.9185 -12436.2355 1.0628 454372.1269 -22.4841 -20.9431 LDB: ============= START OF LOAD BALANCING ============== 56474.5 LDB: ============== END OF LOAD BALANCING =============== 56474.5 SMD 3719300 -11.8368 -5.30076 -31.0351 0 0 -270.944 PRESSURE: 3719300 -11404.5 32.0626 281.433 32.0626 -12013.5 306.197 283.705 309.284 -13420.9 GPRESSURE: 3719300 765.526 83.4593 258.067 153.049 255.558 293.12 358.078 251.648 -1316.88 PRESSAVG: 3719300 833.134 -77.3554 143.852 -77.3554 292.505 174.877 146.16 172.224 -1089.59 GPRESSAVG: 3719300 821.278 -72.3891 154.369 -77.3512 297.264 180.424 149.023 176.035 -1088.82 ENERGY: 3719300 6483.8023 12241.2674 5020.3738 249.5470 -113326.1679 979.2630 1.1232 0.0000 35506.6578 -52844.1335 311.0873 -88350.7913 -52655.7287 310.1114 -12279.6185 -98.5983 455584.0596 12.0177 9.9090 LDB: ============= START OF LOAD BALANCING ============== 56476.8 LDB: TIME 56476.8 LOAD: AVG 1.52067 MAX 1.55352 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23788 LDB: TIME 56476.8 LOAD: AVG 1.52067 MAX 1.55352 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23788 LDB: ============== END OF LOAD BALANCING =============== 56476.8 SMD 3719400 -11.7941 -5.50405 -30.7759 0 0 -361.318 PRESSURE: 3719400 -11501.8 16.6856 95.3776 16.6856 -12444.4 448.01 93.2617 432.935 -13281.5 GPRESSURE: 3719400 734.245 -8.92131 92.247 -146.042 -76.4344 375.592 139.733 353.841 -1169.17 PRESSAVG: 3719400 790.327 -166.63 120.299 -166.63 351.944 292.355 122.893 287.046 -1121.09 GPRESSAVG: 3719400 788.493 -175.53 115.126 -164.275 351.787 286.655 121.391 291.824 -1120.2 ENERGY: 3719400 6416.1500 12365.5403 4995.0305 231.4150 -113478.7338 1151.9412 1.2410 0.0000 35398.8955 -52918.5204 310.1431 -88317.4158 -52729.2661 309.7699 -12409.2456 -170.4529 455303.9082 7.0594 6.6948 SMD 3719500 -11.9793 -5.44618 -31.1017 0 0 -248.478 PRESSURE: 3719500 -11533 249.128 411.354 249.128 -11481.8 54.0068 408.472 45.9088 -13046.6 GPRESSURE: 3719500 896.848 155.59 390.508 27.8335 479.471 1.99019 219.658 -128.58 -783.486 PRESSAVG: 3719500 828.92 -79.212 185.024 -79.212 378.584 251.718 180.52 240.135 -1157.45 GPRESSAVG: 3719500 822.876 -73.7883 182.222 -76.9056 370.432 250.335 176.673 236.167 -1153.19 ENERGY: 3719500 6479.7647 12193.3908 4977.5630 248.3708 -113603.2493 1338.1044 1.1151 0.0000 35408.8591 -52956.0813 310.2304 -88364.9405 -52774.6038 310.3932 -12020.4922 197.6107 454473.9325 16.6858 13.3738 SMD 3719600 -11.942 -5.45047 -31.3391 0 0 -166.368 PRESSURE: 3719600 -11312.2 -220.649 128.027 -220.649 -11794.7 392.203 130.551 387.278 -12272.3 GPRESSURE: 3719600 857.951 -70.5 281.665 -377.623 175.049 415.9 -55.0051 492.603 -568.888 PRESSAVG: 3719600 725.499 -13.6014 196.299 -13.6014 289.793 207.538 198.091 201.117 -1012.24 GPRESSAVG: 3719600 732.071 -17.8798 192.561 -11.1766 288.778 203.814 198.602 205.18 -1013.15 ENERGY: 3719600 6487.8419 12255.3272 5030.1364 243.0050 -113473.3276 1156.1311 0.4650 0.0000 35333.3921 -52967.0288 309.5692 -88300.4209 -52783.7767 309.2020 -11793.0639 154.7039 455150.4605 1.0162 2.5678 SMD 3719700 -11.7828 -5.56985 -31.0752 0 0 -258.381 PRESSURE: 3719700 -11395 -207.048 21.4967 -207.048 -11364.9 161.766 20.48 162.014 -13460.8 GPRESSURE: 3719700 616.768 -153.144 21.2501 54.7287 488.733 218.231 71.4556 8.19765 -1311.17 PRESSAVG: 3719700 716.98 -80.5441 98.9096 -80.5441 261.062 147.616 98.9719 148.925 -978.139 GPRESSAVG: 3719700 715.298 -80.8081 116.334 -83.6941 275.578 140.98 102.601 148.777 -976.591 ENERGY: 3719700 6562.5215 12206.3073 5059.5094 242.4029 -113432.3080 1159.5480 0.6127 0.0000 35309.0382 -52892.3679 309.3558 -88201.4061 -52707.7116 310.1988 -12073.5728 -68.5561 455229.2501 -0.0325 4.7615 SMD 3719800 -11.7128 -5.3771 -30.671 0 0 -399.174 PRESSURE: 3719800 -11774.9 -84.7898 276.889 -84.7898 -12103.6 89.6667 281.632 89.7172 -13071.6 GPRESSURE: 3719800 886.646 192.089 191.286 -45.9688 177.907 234.405 83.3876 97.1045 -808.377 PRESSAVG: 3719800 655.154 -62.4995 173.78 -62.4995 321.795 58.1378 176.077 55.5185 -955.391 GPRESSAVG: 3719800 662.739 -43.2959 160.626 -74.1565 323.449 67.5069 180.674 41.6494 -954.807 ENERGY: 3719800 6544.0243 12229.1467 5052.5249 252.3409 -113362.4976 1117.5044 0.4459 0.0000 35253.5313 -52912.9792 308.8695 -88166.5105 -52726.0577 309.7232 -12316.7171 85.3922 455918.7918 7.1862 10.4601 SMD 3719900 -11.5984 -5.56164 -31.2703 0 0 -191.317 PRESSURE: 3719900 -11642.5 -188.977 101.024 -188.977 -12022.1 23.3334 99.9717 19.121 -12947.2 GPRESSURE: 3719900 969.49 -97.532 -12.3287 -114.047 446.28 -14.8378 10.6768 122.982 -714.399 PRESSAVG: 3719900 633.262 -89.6036 53.4243 -89.6036 301.813 106.862 55.901 105.033 -950.995 GPRESSAVG: 3719900 635.366 -96.6639 51.6482 -79.8906 296.646 108.441 54.9569 118.622 -955.605 ENERGY: 3719900 6438.3789 12342.7312 5065.2916 257.8025 -113335.6686 1145.4081 0.5891 0.0000 35239.1161 -52846.3512 308.7432 -88085.4674 -52653.7706 309.4184 -12203.9243 233.7906 455669.0881 -5.3065 -7.8645 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3720000 -11.5857 -5.09019 -31.2083 0 0 -213.185 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3720000 -11698.5 114.019 -130.499 114.019 -12423.7 64.2383 -129.694 54.9361 -13687 GPRESSURE: 3720000 663.537 -126.787 -75.9242 51.1115 60.442 51.7187 21.0835 170.885 -1466.85 PRESSAVG: 3720000 778.912 -100.276 70.3294 -100.276 236.955 80.6682 70.7608 73.4765 -988.589 GPRESSAVG: 3720000 769.491 -102.452 75.2762 -101.681 237.474 87.1485 64.23 62.2843 -989.402 TIMING: 3720000 CPU: 56485.2, 0.0229465/step Wall: 56485.2, 0.0229465/step, 22.5577 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720000 6469.0705 12342.7802 5060.6112 249.3992 -113187.5212 979.2440 0.8918 0.0000 35206.2067 -52879.3174 308.4549 -88085.5241 -52700.9182 310.2827 -12603.0798 -247.6221 455693.0006 9.0927 5.8543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3720000 WRITING COORDINATES TO DCD FILE AT STEP 3720000 WRITING COORDINATES TO RESTART FILE AT STEP 3720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3720000 FINISHED WRITING RESTART VELOCITIES SMD 3720100 -11.9991 -5.29776 -30.7218 0 0 -382.541 PRESSURE: 3720100 -11655.6 -431.168 221.266 -431.168 -12116.3 0.2969 224.93 -5.01039 -13173.4 GPRESSURE: 3720100 703.897 -338.061 289.375 -264.809 56.7958 81.9221 172.27 104.836 -1249.46 PRESSAVG: 3720100 815.026 -157.142 59.1827 -157.142 280.975 216.964 60.3753 212.545 -1008.22 GPRESSAVG: 3720100 815.057 -158.388 59.2881 -165.878 280.739 211.733 53.2651 211.793 -1010.67 ENERGY: 3720100 6530.1616 12403.9270 5018.5879 243.3065 -113303.8990 1011.1994 0.7235 0.0000 35293.8592 -52802.1339 309.2228 -88095.9931 -52615.0578 309.5388 -12315.0870 -162.9223 455031.5038 29.2597 28.3748 SMD 3720200 -11.7893 -5.3722 -30.8574 0 0 -335.79 PRESSURE: 3720200 -10800.4 -377.044 6.57585 -377.044 -11451.8 63.2318 5.94771 57.6916 -11774.9 GPRESSURE: 3720200 1432.68 -256.119 167.71 -106.338 1014.64 137.219 273.454 210.405 90.4092 PRESSAVG: 3720200 629.454 -210.162 37.4492 -210.162 310.567 108.173 39.9231 99.8166 -1056.15 GPRESSAVG: 3720200 641.81 -214.899 33.9697 -207.539 299.659 101.951 39.5712 97.7006 -1057.22 ENERGY: 3720200 6443.7223 12229.9882 5024.5332 263.9078 -113257.1758 1265.4175 0.5437 0.0000 35252.3398 -52776.7234 308.8591 -88029.0632 -52595.8121 309.7400 -11342.3739 845.9090 454455.3729 -38.7107 -38.5831 SMD 3720300 -11.4103 -5.72713 -31.1259 0 0 -242.852 PRESSURE: 3720300 -11791.3 -170.922 -166.595 -170.922 -12443.1 66.5179 -163.331 70.0916 -13220 GPRESSURE: 3720300 413.669 -48.791 26.2689 19.0288 155.043 -59.9732 51.7687 149.197 -1003.49 PRESSAVG: 3720300 671.281 -55.1743 49.8616 -55.1743 355.16 111.789 52.7459 110.181 -1020.31 GPRESSAVG: 3720300 668.226 -54.491 59.3478 -51.163 367.059 115.902 56.6146 118.59 -1016.9 ENERGY: 3720300 6514.9435 12274.6481 5026.6283 251.8123 -113466.8456 1205.9410 0.7395 0.0000 35466.9739 -52725.1591 310.7396 -88192.1330 -52545.0324 310.2940 -12484.8030 -144.9258 454935.3207 2.0450 6.1266 SMD 3720400 -11.4315 -5.51176 -30.7343 0 0 -379.246 PRESSURE: 3720400 -11381.7 -139.352 -196.267 -139.352 -11941.7 64.6912 -202.446 60.9136 -13411.4 GPRESSURE: 3720400 720.525 -121.483 -170.693 -262.458 243.888 -78.1111 -112.952 -237.329 -1145.72 PRESSAVG: 3720400 760.379 -105.289 80.693 -105.289 378.388 35.2907 77.4313 37.1785 -1076.98 GPRESSAVG: 3720400 759.064 -109.486 77.8421 -99.2407 369.135 33.6451 74.4206 34.6399 -1072.81 ENERGY: 3720400 6471.9540 12345.2276 5056.6335 253.7207 -113142.9007 988.4261 0.8332 0.0000 35290.5843 -52735.5214 309.1942 -88026.1057 -52548.7762 310.2676 -12244.9636 -60.4358 455501.4692 20.5945 18.4616 SMD 3720500 -11.9072 -5.28703 -30.9165 0 0 -316.311 PRESSURE: 3720500 -11970.5 -475.162 367.213 -475.162 -12465.3 -294.419 373.762 -298.77 -13714 GPRESSURE: 3720500 534.505 -315.509 106.122 -366.967 154.95 -150.111 211.757 -370.597 -1625.52 PRESSAVG: 3720500 895.853 -94.2555 73.6217 -94.2555 327.174 -19.5408 72.9826 -25.6506 -1143.48 GPRESSAVG: 3720500 887.752 -87.2964 68.554 -107.291 329.342 -12.7719 85.8301 -23.8494 -1147.99 ENERGY: 3720500 6501.6663 12400.8716 5015.7627 238.0996 -113441.4123 1152.2329 0.6845 0.0000 35420.2740 -52711.8206 310.3304 -88132.0946 -52524.0795 310.5132 -12716.5911 -312.0218 454359.2638 26.5160 23.0340 SMD 3720600 -11.798 -5.36863 -30.8149 0 0 -351.935 PRESSURE: 3720600 -11568.1 -143.972 20.1061 -143.972 -11853.3 60.8166 34.0409 57.663 -13333.9 GPRESSURE: 3720600 511.019 -29.6403 0.180417 -218.597 469.906 54.3587 143.509 54.187 -1227.43 PRESSAVG: 3720600 705.757 -200.009 89.3374 -200.009 394.527 -0.372016 99.811 -2.99575 -1112.76 GPRESSAVG: 3720600 715.753 -201.256 86.0195 -195.664 395.294 -4.13125 101.135 -4.11689 -1115.2 ENERGY: 3720600 6530.7464 12335.9144 5052.8661 261.6712 -113539.0917 1274.4151 1.6738 0.0000 35367.8889 -52713.9159 309.8714 -88081.8048 -52526.0802 311.2811 -12251.7807 -82.1685 454828.9917 -4.1583 -1.3830 SMD 3720700 -11.8911 -5.62678 -30.6598 0 0 -406.184 PRESSURE: 3720700 -10704.1 -73.8739 326.334 -73.8739 -11736.7 -65.9017 338.207 -68.7016 -13063.6 GPRESSURE: 3720700 1340.05 -103.658 120.828 -96.972 483.866 -22.5881 295.213 -32.3992 -892.136 PRESSAVG: 3720700 903.587 -135.086 117.079 -135.086 295.917 -14.1088 130.739 -16.709 -1169.86 GPRESSAVG: 3720700 897.088 -141.736 121.743 -138.26 297.893 -16.455 116.914 -14.3181 -1165.92 ENERGY: 3720700 6503.1639 12249.7359 5074.7763 261.4258 -113527.2027 1286.0292 3.1282 0.0000 35446.3341 -52702.6093 310.5587 -88148.9434 -52508.6391 311.1963 -11834.7882 310.5926 455586.0646 9.8818 9.6862 SMD 3720800 -11.9253 -5.71946 -31.1655 0 0 -230.839 PRESSURE: 3720800 -11712.7 -235.777 391.971 -235.777 -12501.7 -176.06 397.845 -183.251 -13383.3 GPRESSURE: 3720800 547.49 -318.751 157.49 -158.185 -122.553 -96.8324 205.212 -33.0344 -1220.97 PRESSAVG: 3720800 841.888 -140.667 178.642 -140.667 376.187 -68.5939 186.722 -73.3516 -1186.92 GPRESSAVG: 3720800 842.25 -138.574 179.347 -142.18 377.448 -58.0295 199.43 -72.4447 -1185.98 ENERGY: 3720800 6575.1489 12261.7199 5045.3875 279.9692 -113491.3393 1277.4638 3.0298 0.0000 35378.2094 -52670.4109 309.9619 -88048.6203 -52482.5455 311.1514 -12532.5592 -265.3457 454650.0320 10.3833 11.2391 SMD 3720900 -11.6217 -5.85922 -31.0492 0 0 -271.601 PRESSURE: 3720900 -11471.7 172.668 443.961 172.668 -12105.6 78.7959 461.905 69.0271 -13281.2 GPRESSURE: 3720900 796.293 -22.4684 201.851 107.76 315.455 -138.246 143.604 25.685 -862.712 PRESSAVG: 3720900 876.392 -165.983 244.858 -165.983 455.946 20.6248 254.585 12.2245 -1189.5 GPRESSAVG: 3720900 872.161 -159.81 234.206 -173.506 451.802 6.70228 248.478 2.15337 -1186.53 ENERGY: 3720900 6496.5350 12174.9400 5005.6919 244.4814 -113409.8613 1212.3607 3.8624 0.0000 35569.2738 -52702.7162 311.6359 -88271.9899 -52511.8920 310.8803 -12286.1473 83.0119 454943.4461 47.6137 45.8112 SMD 3721000 -11.5587 -5.92451 -30.8382 0 0 -345.251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3721000 -11143 386.521 -4.46274 386.521 -11925.4 87.4138 10.747 69.9041 -13230.1 GPRESSURE: 3721000 722.73 47.5449 15.0975 28.8539 173.619 -64.3745 -80.9099 -108.347 -921.759 PRESSAVG: 3721000 732.23 -160.521 204.328 -160.521 312.101 -42.8893 218.325 -57.0977 -1066.5 GPRESSAVG: 3721000 729.874 -161.248 212.982 -146.33 313.309 -44.2131 213.038 -51.8655 -1075.99 TIMING: 3721000 CPU: 56508.3, 0.0230415/step Wall: 56508.3, 0.0230415/step, 22.6447 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3721000 6463.0513 12341.5125 5058.5401 254.8841 -113386.6121 1168.3625 4.4826 0.0000 35376.0596 -52719.7194 309.9430 -88095.7790 -52532.6312 310.8028 -12099.5263 -8.4701 455424.7079 -7.3907 -10.9363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3721000 WRITING COORDINATES TO DCD FILE AT STEP 3721000 WRITING COORDINATES TO RESTART FILE AT STEP 3721000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3721000 FINISHED WRITING RESTART VELOCITIES SMD 3721100 -11.7835 -5.58964 -30.8052 0 0 -357.044 PRESSURE: 3721100 -11062.1 216.42 411.045 216.42 -11600.9 390.815 425.693 372.746 -13029.7 GPRESSURE: 3721100 934.03 134.428 219.309 -60.6412 547.949 283.837 248.222 195.974 -923.816 PRESSAVG: 3721100 752.695 -151.453 249.453 -151.453 284.597 51.5589 264.304 29.0608 -1179.88 GPRESSAVG: 3721100 758.684 -156.626 249.051 -159.599 285.922 66.0039 265.403 29.5628 -1174.25 ENERGY: 3721100 6512.6854 12203.8659 5001.9514 264.8316 -113613.4206 1541.7859 3.6772 0.0000 35400.5906 -52684.0326 310.1580 -88084.6232 -52497.4944 311.3121 -11897.5507 186.0542 455997.6274 -47.5282 -43.2143 SMD 3721200 -11.7975 -5.76647 -30.9207 0 0 -317.282 PRESSURE: 3721200 -11404.1 -190.068 561.38 -190.068 -11878.7 162.724 579.073 150.31 -13120.8 GPRESSURE: 3721200 521.053 -328.488 402.432 -285.337 450.764 187.869 300.577 105.818 -1144.63 PRESSAVG: 3721200 807.011 -51.3584 311.79 -51.3584 250.473 -43.848 328.922 -58.7953 -1109.06 GPRESSAVG: 3721200 801.115 -43.7559 309.703 -39.1238 254.572 -45.8599 329.905 -60.4994 -1112.28 ENERGY: 3721200 6601.5065 12271.4459 5063.6627 253.9079 -113641.8849 1290.4945 2.4317 0.0000 35405.6253 -52752.8105 310.2021 -88158.4357 -52566.0027 310.6825 -12134.5512 -57.6031 455626.5909 -17.1935 -18.8632 SMD 3721300 -11.8932 -5.97763 -30.7752 0 0 -368.157 PRESSURE: 3721300 -11267.8 -83.7577 525.207 -83.7577 -12313.8 284.559 539.727 282.296 -13094.9 GPRESSURE: 3721300 871.831 134.473 356.787 -123.231 -213.801 125.896 392.8 5.10257 -1350.78 PRESSAVG: 3721300 694.668 -115.136 221.218 -115.136 394.69 19.5204 238.097 11.7834 -999.389 GPRESSAVG: 3721300 697.613 -105.795 223.296 -122.228 392.129 20.2256 240.97 21.0957 -1004.31 ENERGY: 3721300 6523.7413 12188.0697 5013.0662 254.6186 -113307.5345 1148.0349 1.4005 0.0000 35470.1343 -52708.4690 310.7673 -88178.6033 -52523.3255 310.6934 -12225.5175 -230.9181 456503.9292 29.9895 28.4758 SMD 3721400 -12.1725 -5.69042 -30.7537 0 0 -376 PRESSURE: 3721400 -11133.9 -233.182 122.497 -233.182 -11429 0.703304 135.572 -17.2063 -12777.2 GPRESSURE: 3721400 991.899 -80.4231 180.476 -278.818 762.578 33.4659 74.0884 59.1946 -845.707 PRESSAVG: 3721400 690.887 -165.254 232.339 -165.254 265.687 32.6797 247.092 17.9493 -1005.31 GPRESSAVG: 3721400 704.34 -174.497 231.13 -167.629 261.164 45.8553 250.822 4.60427 -1000.03 ENERGY: 3721400 6510.3414 12288.8940 5010.0018 251.7154 -113295.4549 1289.6400 1.5746 0.0000 35346.8126 -52596.4752 309.6868 -87943.2878 -52409.8984 310.5055 -11780.0031 302.9236 455692.6699 -16.2452 -11.5085 SMD 3721500 -11.882 -5.91257 -31.5278 0 0 -107.418 PRESSURE: 3721500 -11493.3 -15.1453 203.234 -15.1453 -12135.9 -154.054 212.135 -173.592 -13022.9 GPRESSURE: 3721500 844.63 16.5113 226.511 173.486 71.2973 0.0889927 244.567 151.556 -1018.86 PRESSAVG: 3721500 758.166 -43.6613 163.431 -43.6613 368.009 18.1579 173.053 -2.12158 -1079.78 GPRESSAVG: 3721500 753.141 -56.3554 173.861 -39.5138 367.91 9.39259 166.263 15.2385 -1076.03 ENERGY: 3721500 6513.6249 12171.8058 5041.0485 242.0136 -113439.6009 1281.2491 1.9572 0.0000 35552.9317 -52634.9701 311.4927 -88187.9018 -52448.6858 310.5039 -12217.3768 -34.3118 455470.9924 15.4648 15.0062 SMD 3721600 -11.5162 -6.1956 -31.3429 0 0 -172.001 PRESSURE: 3721600 -11791.3 -230.463 96.2445 -230.463 -12386.6 -252.006 116.867 -261.358 -13546.3 GPRESSURE: 3721600 615.614 -111.076 162.013 -106.448 -115.344 -91.4762 252.336 -146.04 -1589.17 PRESSAVG: 3721600 751.577 -212.838 192.453 -212.838 305.914 37.349 206.382 24.9179 -1021.5 GPRESSAVG: 3721600 748.313 -198.174 176 -215.476 312.363 35.9654 216.098 8.94198 -1029.81 ENERGY: 3721600 6587.7515 12434.3505 5024.1948 252.9627 -113380.5468 1207.2028 3.1114 0.0000 35196.3924 -52674.5807 308.3689 -87870.9731 -52490.8289 310.9278 -12574.7598 -362.9672 455394.2346 11.9981 10.2885 SMD 3721700 -11.6549 -6.11705 -31.6187 0 0 -76.518 PRESSURE: 3721700 -11307.1 -266.762 15.7689 -266.762 -11818 -235.053 32.8406 -239.281 -12710 GPRESSURE: 3721700 1025.94 -249.766 97.2059 -246.511 459.917 -23.428 -144.596 -206.605 -505.247 PRESSAVG: 3721700 751.229 -162.674 188.007 -162.674 344.93 -33.4265 207.043 -41.346 -936.717 GPRESSAVG: 3721700 747.948 -160.818 191.909 -170.321 341.915 -40.979 192.882 -47.3063 -927.757 ENERGY: 3721700 6474.1934 12188.2272 4971.1208 244.7419 -113546.6001 1355.0812 3.3789 0.0000 35605.8171 -52704.0395 311.9560 -88309.8566 -52521.1224 311.6542 -11945.0286 326.8702 454618.5263 53.1473 54.0357 SMD 3721800 -12.0478 -5.70126 -31.7635 0 0 -26.5863 PRESSURE: 3721800 -11413.7 -272.679 -105.234 -272.679 -11551.1 57.9523 -84.5482 59.1682 -13357.2 GPRESSURE: 3721800 911.143 -147.273 -75.0881 -193.392 647.869 -122.559 -200.427 -168.537 -1252.28 PRESSAVG: 3721800 695.528 -248.262 129.072 -248.262 416.919 -40.1722 148.431 -43.7424 -1147.78 GPRESSAVG: 3721800 695.113 -257.503 136.433 -235.407 415.553 -44.6171 149.141 -45.8561 -1149.38 ENERGY: 3721800 6363.8038 12424.4489 5063.1564 247.1518 -113302.9999 1180.2752 3.6634 0.0000 35289.2851 -52731.2154 309.1828 -88020.5004 -52542.8897 310.6692 -12107.3307 102.2446 456194.4047 -11.7765 -12.9063 SMD 3721900 -11.7831 -5.53396 -31.6886 0 0 -52.94 PRESSURE: 3721900 -11552.7 -727.633 481.855 -727.633 -11965.4 144.401 503.021 151.715 -13157 GPRESSURE: 3721900 947.484 -332.154 241.403 -259.544 311.765 -15.5603 211.462 -63.0257 -1164.92 PRESSAVG: 3721900 939.211 -242.709 201.109 -242.709 379.144 68.5585 220.034 74.7768 -1219.71 GPRESSAVG: 3721900 934.634 -237.173 204.897 -234.34 386.732 70.4127 219.154 79.0317 -1227.33 ENERGY: 3721900 6478.2784 12362.2742 5076.4800 246.7418 -113419.1537 1183.7809 3.0616 0.0000 35234.9983 -52833.5385 308.7071 -88068.5368 -52648.1222 310.3111 -12225.0176 31.4427 456127.7313 32.8826 31.3466 SMD 3722000 -11.6177 -5.40687 -31.3533 0 0 -169.782 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3722000 -11937.1 -281.539 288.752 -281.539 -12046.7 -89.9845 300.824 -83.2998 -13629.5 GPRESSURE: 3722000 261.22 -140.991 240.329 -118.739 -267.105 12.2696 26.8005 13.0602 -1496.67 PRESSAVG: 3722000 802.393 -204.75 217.414 -204.75 330.925 29.2882 233.338 36.4843 -1062.79 GPRESSAVG: 3722000 805.968 -202.923 216.851 -210.165 328.696 34.4191 232.506 51.6828 -1055.22 TIMING: 3722000 CPU: 56531.2, 0.0229237/step Wall: 56531.2, 0.0229237/step, 22.5225 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3722000 6461.6171 12388.4727 4968.1940 267.6348 -113214.2122 868.8955 1.3868 0.0000 35435.0605 -52822.9507 310.4600 -88258.0113 -52637.9023 309.8666 -12537.7900 -500.8517 455744.1982 23.5105 26.4825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3722000 WRITING COORDINATES TO DCD FILE AT STEP 3722000 WRITING COORDINATES TO RESTART FILE AT STEP 3722000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3722000 FINISHED WRITING RESTART VELOCITIES SMD 3722100 -11.9401 -5.36012 -31.3985 0 0 -154.401 PRESSURE: 3722100 -11713.3 -443.842 243.822 -443.842 -12678.2 -107.541 261.532 -95.7007 -13887.7 GPRESSURE: 3722100 608.215 -268.037 168.743 -337.762 -254.653 -232.322 190.145 27.5224 -1613.36 PRESSAVG: 3722100 739.369 -220.549 174.934 -220.549 251.615 -22.5545 189.257 -14.1936 -1075.2 GPRESSAVG: 3722100 745.161 -228.314 163.697 -229.297 246.065 -18.9984 202.866 -17.3254 -1074.39 ENERGY: 3722100 6469.6986 12182.7265 5008.0974 247.2785 -113182.7364 892.7009 3.3260 0.0000 35538.8493 -52840.0590 311.3693 -88378.9084 -52646.1142 310.3130 -12759.7479 -419.9341 456288.9241 -28.0705 -27.7206 SMD 3722200 -11.898 -5.03814 -31.3062 0 0 -186.823 PRESSURE: 3722200 -12231.9 -93.7822 578.121 -93.7822 -12800.3 40.8347 588.695 45.6473 -13238.7 GPRESSURE: 3722200 145.045 -0.170698 453.45 185.848 91.8904 22.0193 360.219 -24.8948 -994.232 PRESSAVG: 3722200 708.301 -118.531 186.289 -118.531 227.717 12.7914 199.004 18.4035 -939.434 GPRESSAVG: 3722200 698.872 -122.727 187.219 -125.69 228.373 12.512 193.611 10.121 -937.962 ENERGY: 3722200 6468.6895 12299.4596 4953.0066 244.5011 -113668.9917 1217.8217 0.8170 0.0000 35579.3575 -52905.3388 311.7242 -88484.6963 -52714.8140 310.1708 -12756.9592 -252.4320 455750.4401 -1.1387 -3.5723 SMD 3722300 -11.7671 -5.29185 -31.4321 0 0 -143.446 PRESSURE: 3722300 -11566.5 -518.293 594.033 -518.293 -12299.1 376.831 605.562 375.051 -12920.1 GPRESSURE: 3722300 467.938 -543.401 423.383 -450.43 295.978 294.28 494.484 153.814 -883.496 PRESSAVG: 3722300 660.523 -207.285 259.77 -207.285 346.01 -6.49014 271.131 -5.45957 -1014.27 GPRESSAVG: 3722300 660.396 -193.884 269.338 -206.156 334.125 -9.16385 267.948 -14.1956 -1018.46 ENERGY: 3722300 6393.2144 12214.8693 5022.2739 254.2025 -113439.9853 1166.5146 0.6508 0.0000 35431.9666 -52956.2932 310.4329 -88388.2598 -52764.6041 309.8034 -12261.9060 -39.8601 455622.6261 -2.5801 -7.9800 SMD 3722400 -11.4742 -5.33341 -31.3441 0 0 -174.369 PRESSURE: 3722400 -12004.7 -55.1608 405.789 -55.1608 -12095 -334.312 425.314 -336.797 -12419.6 GPRESSURE: 3722400 292.705 -25.685 415.419 -158.634 -74.2816 -308.312 267.872 -210.735 -567.421 PRESSAVG: 3722400 725.918 -126.516 195.404 -126.516 78.2506 95.2415 211.431 91.4995 -919.982 GPRESSAVG: 3722400 735.678 -136.835 193.391 -118.85 85.7434 100.55 198.839 100.403 -927.327 ENERGY: 3722400 6417.9393 12241.2919 5014.5146 249.9248 -113263.7706 1052.2411 1.8927 0.0000 35429.9059 -52856.0604 310.4148 -88285.9663 -52665.8778 310.0851 -12173.1032 -116.3326 455805.2816 -38.6047 -35.3018 SMD 3722500 -11.8308 -5.43896 -31.688 0 0 -55.233 PRESSURE: 3722500 -11537.3 -250.343 -264.767 -250.343 -12099.3 -56.6021 -245.18 -59.2049 -12849.7 GPRESSURE: 3722500 778.517 -231.663 -32.6977 -222.02 -58.2725 -116.908 -16.4921 47.9403 -848.246 PRESSAVG: 3722500 597.967 -136.468 258.17 -136.468 333.49 -20.6964 278.506 -19.2443 -986.268 GPRESSAVG: 3722500 599.553 -133.4 255.104 -134.759 333.145 -26.464 290.356 -20.582 -984.547 ENERGY: 3722500 6383.1747 12172.8516 4977.7757 259.4757 -113281.5976 1099.0538 2.8548 0.0000 35484.1440 -52902.2673 310.8900 -88386.4113 -52710.9509 310.2563 -12162.0775 -42.6671 455483.3231 -18.2703 -17.2831 SMD 3722600 -12.0139 -5.49559 -31.4934 0 0 -123.18 PRESSURE: 3722600 -11594.2 256.69 -288.478 256.69 -11864.7 -329.9 -271.247 -333.373 -12678.5 GPRESSURE: 3722600 714.367 173.346 -49.1378 77.9405 432.935 -221.722 15.0982 -281.136 -808.308 PRESSAVG: 3722600 749.551 -120.715 221.963 -120.715 255.752 -50.3502 240.91 -52.1858 -1082.91 GPRESSAVG: 3722600 752.916 -123.265 216.638 -123.699 254.34 -46.6563 246.471 -60.2615 -1079.55 ENERGY: 3722600 6533.0764 12245.5890 4974.6280 270.0976 -113436.0528 1277.6584 2.2305 0.0000 35273.5946 -52859.1784 309.0453 -88132.7730 -52680.2082 309.4489 -12045.7927 112.9980 455804.3377 -25.8678 -24.0978 SMD 3722700 -11.9902 -5.57279 -31.5621 0 0 -99.6721 PRESSURE: 3722700 -11946.7 -21.2626 -328.529 -21.2626 -12629.2 -54.4947 -317.383 -79.4866 -13728.2 GPRESSURE: 3722700 262.519 -116.827 -315.645 -65.9538 -345.902 163.909 -74.3159 -84.9671 -1909.01 PRESSAVG: 3722700 667.422 -130.664 219.291 -130.664 223.703 37.3995 234.783 20.9767 -885.727 GPRESSAVG: 3722700 663.809 -137.432 217.778 -132.397 228.588 41.0728 225.584 20.3359 -886.994 ENERGY: 3722700 6376.0884 12212.0444 5025.8937 279.3089 -113287.8837 928.7167 1.9895 0.0000 35535.8037 -52928.0382 311.3426 -88463.8419 -52732.6161 310.3606 -12768.0462 -664.1308 456710.7711 1.7996 1.8010 SMD 3722800 -11.9952 -5.45816 -31.606 0 0 -84.7566 PRESSURE: 3722800 -11362 -48.6448 108.604 -48.6448 -11901.1 -315.1 114.868 -334.176 -13419.8 GPRESSURE: 3722800 951.581 -109.684 -92.2326 -97.9598 347.754 -22.1857 79.2984 -333.993 -1394.45 PRESSAVG: 3722800 724.572 -194.656 165.678 -194.656 192.175 -111.129 172.077 -134.728 -907.017 GPRESSAVG: 3722800 723.905 -189.685 172.225 -195.256 200.854 -114.878 171.011 -128.695 -913.914 ENERGY: 3722800 6377.8088 12316.2665 4975.5612 249.4746 -113489.3538 1160.2511 1.0597 0.0000 35397.4055 -53011.5265 310.1301 -88408.9320 -52822.3373 310.4705 -12227.6505 -31.7049 455434.3702 3.2432 3.6150 SMD 3722900 -11.8844 -5.61448 -31.6116 0 0 -83.1684 PRESSURE: 3722900 -11255.8 130.016 382.379 130.016 -12325.3 -128.976 396.753 -137.128 -12655 GPRESSURE: 3722900 1115.69 -114.686 300.342 24.2924 332.24 246.542 144.581 163.593 -692.131 PRESSAVG: 3722900 773.748 20.5524 146.688 20.5524 155.299 -100.47 154.821 -115.127 -935.5 GPRESSAVG: 3722900 776.139 13.8784 136.65 22.978 145.818 -102.392 164.384 -110.913 -927.914 ENERGY: 3722900 6441.8016 12266.2493 5045.7603 271.8041 -113266.5205 1176.9859 0.8840 0.0000 35036.7941 -53026.2412 306.9706 -88063.0353 -52847.2065 309.4760 -12078.6901 251.9333 454984.8792 -2.1509 -1.9859 SMD 3723000 -11.8722 -5.62972 -31.8572 0 -0 1.81929 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3723000 -12036.8 -101.525 186.91 -101.525 -12418.7 -292.019 196.064 -295.034 -13179.3 GPRESSURE: 3723000 294.511 -190.346 236.905 -153.883 48.7783 -14.3638 -18.2432 -165.289 -1061.18 PRESSAVG: 3723000 773.982 6.52114 218.268 6.52114 129.139 -42.1547 229.357 -46.1983 -940.973 GPRESSAVG: 3723000 784.161 9.22202 223.662 -2.24621 131.445 -50.4351 222.634 -44.9309 -944.236 TIMING: 3723000 CPU: 56554.1, 0.0228566/step Wall: 56554.1, 0.0228566/step, 22.4503 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3723000 6358.4960 12283.8995 5001.8618 251.6454 -113350.4136 1062.3578 0.5684 0.0000 35373.7705 -53017.8142 309.9230 -88391.5846 -52824.9295 308.3298 -12544.9520 -239.2983 454692.4208 -12.6176 -9.5432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3723000 WRITING COORDINATES TO DCD FILE AT STEP 3723000 WRITING COORDINATES TO RESTART FILE AT STEP 3723000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3723000 FINISHED WRITING RESTART VELOCITIES SMD 3723100 -11.8487 -5.40202 -31.8564 0 -0 1.16724 PRESSURE: 3723100 -11645 -164.512 -124.628 -164.512 -12131.7 -155.116 -110.845 -149.466 -12790.7 GPRESSURE: 3723100 424.928 -245.034 -153.475 -301.808 107.637 -108.969 -155.639 13.6311 -732.14 PRESSAVG: 3723100 719.456 -145.045 37.1412 -145.045 327.577 2.15679 45.1766 5.30672 -967.862 GPRESSAVG: 3723100 711.49 -145.42 36.0817 -140.54 318.092 5.84564 49.4065 -4.42269 -969.279 ENERGY: 3723100 6395.1083 12232.8429 4995.8330 255.0990 -113514.8769 1184.1130 1.5306 0.0000 35430.9417 -53019.4084 310.4239 -88450.3501 -52831.3169 309.3948 -12189.1301 -66.5249 454774.6340 26.3905 20.1010 SMD 3723200 -11.9745 -5.3027 -31.8548 0 -0 0.261255 PRESSURE: 3723200 -12086.3 -59.1032 182.227 -59.1032 -12663 14.3254 192.657 24.4252 -13230.6 GPRESSURE: 3723200 349.416 -132.065 170.624 -158.098 -418.974 48.4168 123.536 101.708 -1110.87 PRESSAVG: 3723200 647.305 -23.2279 94.0554 -23.2279 274.276 -36.8425 108.614 -29.4804 -883.29 GPRESSAVG: 3723200 637.674 -22.4369 96.6427 -15.4118 287.932 -39.4348 105.298 -19.9451 -879.468 ENERGY: 3723200 6536.3353 12230.7180 4982.3268 266.2841 -113306.7637 1191.3275 1.7356 0.0000 34951.4006 -53146.6357 306.2224 -88098.0364 -52956.1598 309.0103 -12659.9711 -393.4775 455036.2854 12.7638 15.3796 LDB: ============= START OF LOAD BALANCING ============== 56566.3 LDB: ============== END OF LOAD BALANCING =============== 56566.3 SMD 3723300 -11.9129 -5.68355 -32.0802 0 -0 78.223 PRESSURE: 3723300 -11209.7 -26.2871 114.834 -26.2871 -11953 93.0959 127.893 96.2197 -12553 GPRESSURE: 3723300 1139.4 32.7616 116.903 -116.744 58.0255 72.009 -7.10856 -25.9561 -663.399 PRESSAVG: 3723300 710.563 -47.7741 228.571 -47.7741 217.831 29.3837 240.218 34.5861 -898.312 GPRESSAVG: 3723300 722.758 -46.2499 236.186 -50.6426 210.03 20.1469 232.448 35.6372 -898.057 ENERGY: 3723300 6374.3091 12317.6410 4999.3940 241.5516 -113289.2522 1128.1314 1.5246 0.0000 35123.2674 -53103.4331 307.7282 -88226.7005 -52919.8685 308.5649 -11905.2539 178.0079 455551.7214 10.0272 11.5770 LDB: ============= START OF LOAD BALANCING ============== 56568.6 LDB: TIME 56568.6 LOAD: AVG 1.50901 MAX 1.54684 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22761 LDB: TIME 56568.6 LOAD: AVG 1.50901 MAX 1.54684 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22761 LDB: ============== END OF LOAD BALANCING =============== 56568.6 SMD 3723400 -11.5743 -5.69647 -31.9252 0 -0 24.0437 PRESSURE: 3723400 -11732.4 -133.901 253.197 -133.901 -11973.2 -90.5158 263.82 -95.3596 -13277.4 GPRESSURE: 3723400 730.548 -41.6785 106.209 -14.6876 275.758 31.0376 155.644 -70.488 -1273.92 PRESSAVG: 3723400 671.395 -56.2364 141.775 -56.2364 122.532 -81.291 156.786 -81.5922 -886.816 GPRESSAVG: 3723400 667.521 -50.8687 132.593 -54.2262 123.843 -76.304 165.921 -79.9814 -885.854 ENERGY: 3723400 6456.3490 12130.9174 4984.4272 231.9257 -113478.4181 1261.5052 1.0163 0.0000 35356.2973 -53055.9799 309.7699 -88412.2772 -52867.4115 309.1830 -12327.6825 -89.2042 455362.1304 -30.9629 -31.4965 SMD 3723500 -11.5748 -5.79647 -32.0721 0 -0 74.7087 PRESSURE: 3723500 -11857.7 251.835 387.115 251.835 -12332.3 10.5866 404.724 4.38814 -12501.4 GPRESSURE: 3723500 456.048 240.079 251.675 111.777 122.403 -91.7806 115.85 -67.1259 -599.507 PRESSAVG: 3723500 713.799 -51.3989 173.084 -51.3989 149.278 0.576248 184.886 -5.84732 -889.393 GPRESSAVG: 3723500 714.611 -72.6349 169.785 -50.8484 159.439 1.78985 179.657 2.10928 -891.251 ENERGY: 3723500 6391.7709 12293.8123 4969.4628 256.2962 -113444.5600 1141.0740 1.6685 0.0000 35249.1306 -53141.3447 308.8310 -88390.4753 -52951.8473 309.1367 -12230.4554 -7.0188 456127.1831 -8.7723 -5.7336 SMD 3723600 -11.8998 -5.64387 -31.6905 0 0 -58.1874 PRESSURE: 3723600 -12351.1 -178.335 156.267 -178.335 -12461 -222.167 171.345 -232.086 -13533.6 GPRESSURE: 3723600 165.855 -180.13 186.461 -106.606 -116.39 -123.656 -59.2081 -54.184 -1332.75 PRESSAVG: 3723600 657.756 -109.501 219.164 -109.501 144.013 -54.7035 238.365 -62.6783 -786.063 GPRESSAVG: 3723600 648.592 -89.6579 230.256 -111.864 147.2 -56.9263 238.371 -82.5046 -785.395 ENERGY: 3723600 6505.7347 12252.1590 4916.2094 259.7175 -113242.1322 1107.9175 1.2189 0.0000 34981.9835 -53217.1916 306.4904 -88199.1751 -53028.8341 308.6547 -12781.8668 -427.7632 455709.2071 5.2353 3.4658 SMD 3723700 -12.4262 -5.64037 -31.145 0 0 -248.042 PRESSURE: 3723700 -11419.6 173.424 278.476 173.424 -11548 -310.992 297.079 -321.125 -12968.4 GPRESSURE: 3723700 1155.25 118.189 502.761 77.8916 635.999 209.179 189.487 184.436 -659.367 PRESSAVG: 3723700 705.383 -82.2005 198.913 -82.2005 276.154 -80.6542 215.627 -88.195 -1031.09 GPRESSAVG: 3723700 703.728 -79.7108 193.578 -85.708 266.702 -62.8428 229.558 -78.3726 -1027.94 ENERGY: 3723700 6432.4347 12254.6402 4960.0250 251.8418 -113635.6743 1451.0689 2.1292 0.0000 35071.4443 -53212.0901 307.2742 -88283.5345 -53032.1751 308.9668 -11978.6602 377.2953 455044.2190 -16.5190 -19.1702 SMD 3723800 -12.434 -5.52492 -31.1025 0 0 -263.138 PRESSURE: 3723800 -11958 94.0186 19.8577 94.0186 -12099.1 279.276 29.3069 267.381 -13864.1 GPRESSURE: 3723800 578.072 55.7213 148.425 43.8854 70.388 263.849 57.7778 225.116 -1648.04 PRESSAVG: 3723800 760.794 -90.1082 -14.3233 -90.1082 288.635 9.12289 -0.674889 -0.546832 -993.696 GPRESSAVG: 3723800 773.043 -91.5943 -17.4072 -86.6563 285.889 3.19456 -13.2204 5.9904 -997.012 ENERGY: 3723800 6423.1481 12187.3167 5012.9024 252.1319 -113480.0760 1230.8834 1.0525 0.0000 35112.7871 -53259.8537 307.6364 -88372.6409 -53071.5849 308.7266 -12640.4098 -333.1943 455655.5880 18.5775 20.6400 SMD 3723900 -12.1584 -5.78996 -31.2762 0 0 -203.143 PRESSURE: 3723900 -11101.2 -235.539 -611.041 -235.539 -11550.8 -22.0791 -607.657 -51.0154 -13175.7 GPRESSURE: 3723900 1085.41 -326.618 -343.965 -346.269 688.475 -191.69 -350.569 -236.863 -1194.61 PRESSAVG: 3723900 742.416 -67.7941 74.4455 -67.7941 348.962 77.0391 81.3095 56.4056 -1056.65 GPRESSAVG: 3723900 733.953 -79.6977 82.207 -72.1301 354.071 77.2638 83.5581 51.5753 -1060.2 ENERGY: 3723900 6410.8273 12257.5940 5018.1902 262.8570 -113557.8073 1228.3180 1.5004 0.0000 35124.3164 -53254.2040 307.7374 -88378.5205 -53066.4447 309.1311 -11942.5938 193.0888 455402.1948 11.5766 9.2751 SMD 3724000 -12.3353 -5.50682 -31.4161 0 0 -154.913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3724000 -11629.9 39.5599 52.7852 39.5599 -11866 48.4456 50.398 24.3252 -13809.5 GPRESSURE: 3724000 728.476 211.498 131.202 -34.1936 621.383 79.2066 41.7118 -81.3608 -1578 PRESSAVG: 3724000 685.812 -93.7711 22.2273 -93.7711 462.949 35.7702 23.1046 9.68929 -1206.94 GPRESSAVG: 3724000 686.664 -80.7416 19.5833 -104.06 459.32 28.6235 21.9692 7.56672 -1209.5 TIMING: 3724000 CPU: 56576.9, 0.0228817/step Wall: 56576.9, 0.0228817/step, 22.4685 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3724000 6454.0713 12220.0099 4951.7899 255.6695 -113689.9817 1323.8072 1.4148 0.0000 35218.4939 -53264.7252 308.5625 -88483.2191 -53077.6317 309.1753 -12435.1242 -76.0463 454760.0558 -19.3946 -21.1709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3724000 WRITING COORDINATES TO DCD FILE AT STEP 3724000 WRITING COORDINATES TO RESTART FILE AT STEP 3724000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3724000 FINISHED WRITING RESTART VELOCITIES SMD 3724100 -12.259 -5.67068 -31.3968 0 0 -161.958 PRESSURE: 3724100 -11228.6 -36.5881 -16.4667 -36.5881 -11853.1 -164.753 -15.1041 -180.271 -13166.5 GPRESSURE: 3724100 870.458 66.1379 57.9016 -183.48 429.231 -97.7796 52.7827 -195.435 -1097.81 PRESSAVG: 3724100 947.614 -64.5177 123.751 -64.5177 390.439 5.78921 123.487 -13.2789 -1225.24 GPRESSAVG: 3724100 940.628 -59.7517 128.483 -61.0184 387.388 2.68036 118.705 -2.88333 -1217.49 ENERGY: 3724100 6434.3465 12208.3263 4997.1834 246.4725 -113476.9814 1122.8923 0.9381 0.0000 35208.8800 -53257.9422 308.4783 -88466.8222 -53074.7095 309.4646 -12082.7151 67.2946 455309.2015 37.6040 36.8404 SMD 3724200 -11.9161 -5.83665 -31.5413 0 0 -112.093 PRESSURE: 3724200 -11524.2 -219.267 185.4 -219.267 -12059.7 -145.646 193.963 -148.845 -12980.6 GPRESSURE: 3724200 527.368 -184.568 -60.0816 -335.068 -91.9298 -208.239 -54.479 -62.509 -1109.79 PRESSAVG: 3724200 746.507 -134.067 69.4009 -134.067 431.092 -45.0565 73.1636 -54.6521 -1134 GPRESSAVG: 3724200 751.374 -131.775 61.5069 -131.854 433.721 -42.8109 72.9615 -56.7769 -1129.56 ENERGY: 3724200 6471.3306 12219.3885 5004.5827 240.2414 -113279.9115 1088.9326 0.6336 0.0000 35085.3376 -53169.4646 307.3959 -88254.8022 -52981.2410 308.8935 -12188.1368 -224.7832 455794.3742 14.5319 18.5103 SMD 3724300 -12.4136 -5.39847 -31.526 0 0 -117.783 PRESSURE: 3724300 -11017.2 69.2415 221.032 69.2415 -11433.6 -286.85 228.125 -303.35 -13211.2 GPRESSURE: 3724300 1043.21 75.3389 57.9103 21.4266 608.084 -210.385 258.069 -184.689 -982.309 PRESSAVG: 3724300 807.307 -68.9763 46.1036 -68.9763 321.777 -85.6807 56.4368 -95.1686 -1203.36 GPRESSAVG: 3724300 809.884 -89.7147 37.887 -64.3724 322.352 -72.9851 66.2351 -100.813 -1201.04 ENERGY: 3724300 6420.2833 12260.6701 5020.2965 244.4668 -113563.2311 1266.3294 0.8124 0.0000 35095.4789 -53254.8936 307.4848 -88350.3726 -53075.9056 309.0684 -11887.3346 222.9941 454172.8162 -24.7572 -22.9332 SMD 3724400 -12.1655 -5.63792 -31.394 0 0 -163.97 PRESSURE: 3724400 -11810.7 -279.483 -28.4473 -279.483 -11958.4 52.8095 -29.9345 32.2042 -14010.4 GPRESSURE: 3724400 308.017 -61.6844 86.7109 -26.4313 190.847 -93.789 41.3809 223.852 -1742.77 PRESSAVG: 3724400 712.632 -110.408 -24.3924 -110.408 563.869 -39.4608 -22.0769 -59.6276 -1214.17 GPRESSAVG: 3724400 721.661 -110.939 -12.8094 -117.858 555.779 -44.9163 -14.801 -54.9524 -1211.07 ENERGY: 3724400 6466.4030 12177.1466 5028.8425 247.3592 -113459.0164 1100.1689 0.9152 0.0000 35096.0042 -53342.1769 307.4894 -88438.1811 -53156.1054 308.9837 -12593.1731 -414.6353 454331.6695 20.7767 22.1229 SMD 3724500 -12.1379 -5.75258 -31.2872 0 0 -201.412 PRESSURE: 3724500 -11306 -77.8971 -51.134 -77.8971 -12111 -43.4678 -57.8723 -56.882 -13865.8 GPRESSURE: 3724500 733.39 -93.8934 -6.79109 -223.515 331.35 -29.4414 -46.2818 72.4792 -1423.48 PRESSAVG: 3724500 761.332 -90.9347 24.6018 -90.9347 500.9 -33.8075 19.5005 -48.4279 -1181.05 GPRESSAVG: 3724500 759.556 -91.7748 28.5911 -80.0552 501.138 -34.1767 17.9452 -48.7565 -1185.92 ENERGY: 3724500 6354.7874 12293.4669 4950.7759 261.7969 -113761.2995 1251.6969 0.7579 0.0000 35256.4722 -53391.5455 308.8953 -88648.0177 -53199.6438 309.0474 -12427.5621 -119.5791 454205.0776 27.0602 24.9249 SMD 3724600 -12.1331 -5.94413 -31.4757 0 0 -136.269 PRESSURE: 3724600 -11389.4 -245.111 -225.532 -245.111 -11860.2 312.338 -224.817 300.202 -13739 GPRESSURE: 3724600 973.255 -276.262 -24.0337 -199.546 424.388 274.818 -84.7803 350.254 -1409.41 PRESSAVG: 3724600 693.596 14.5663 20.3157 14.5663 464.112 118.922 19.7475 106.701 -1209.66 GPRESSAVG: 3724600 684.098 8.96669 15.5396 12.2499 478.156 105.908 16.4332 106.272 -1210.29 ENERGY: 3724600 6400.4723 12242.2166 4964.1771 243.7138 -113643.3370 1249.3974 0.6414 0.0000 35118.4473 -53424.2711 307.6860 -88542.7184 -53240.0201 308.5537 -12329.5706 -3.9211 453803.7839 -17.3173 -16.0110 SMD 3724700 -12.4436 -5.65798 -31.268 0 0 -208.783 PRESSURE: 3724700 -10928.3 21.1307 184.64 21.1307 -11805.7 192.34 179.946 178.041 -12931.7 GPRESSURE: 3724700 1335.8 159.317 102.303 24.6739 657.879 -87.2032 43.1199 181.6 -761.468 PRESSAVG: 3724700 787.298 -59.8191 74.8284 -59.8191 410.889 37.0822 73.7575 26.0553 -1189.23 GPRESSAVG: 3724700 780.711 -57.6228 77.7373 -66.7395 400.706 48.1402 75.4392 27.654 -1185.99 ENERGY: 3724700 6420.0115 12173.0409 4984.6164 252.2613 -113359.2181 1135.8912 0.7074 0.0000 35021.1056 -53371.5838 306.8331 -88392.6894 -53184.0772 308.4237 -11888.5587 410.7380 454554.0686 2.9871 -1.5244 SMD 3724800 -12.8071 -5.47251 -30.7769 0 0 -379.743 PRESSURE: 3724800 -11393.8 -90.183 15.9788 -90.183 -11620.2 172.224 11.1206 161.753 -13296.2 GPRESSURE: 3724800 898.326 47.7004 -7.19011 -16.9693 637.066 141.171 20.1903 350.214 -918.648 PRESSAVG: 3724800 724.975 -101.511 86.8899 -101.511 374.731 102.987 81.6225 92.2288 -1083.84 GPRESSAVG: 3724800 738.047 -97.7052 86.4121 -103.138 370.028 95.6192 86.7482 81.2373 -1085.71 ENERGY: 3724800 6381.8210 12289.9124 5008.9032 266.2983 -113547.8162 1237.8483 0.5005 0.0000 35123.4099 -53239.1227 307.7295 -88362.5325 -53051.7597 308.2239 -12103.3919 205.5814 455039.9819 5.2878 7.4564 SMD 3724900 -12.4441 -5.67431 -31.0318 0 0 -291.519 PRESSURE: 3724900 -11232.5 -234.913 -10.1535 -234.913 -11830.6 421.517 -10.5737 406.384 -13172.6 GPRESSURE: 3724900 894.98 -66.0186 -70.3595 18.9618 433.37 365.959 -2.2608 201.99 -1114.27 PRESSAVG: 3724900 861.233 -22.4638 77.4224 -22.4638 322.28 55.9636 75.2573 42.822 -1061.15 GPRESSAVG: 3724900 853.735 -16.3895 75.2001 -6.41769 329.73 56.1463 70.9988 50.6074 -1061.5 ENERGY: 3724900 6469.3829 12174.9803 5004.3956 254.3526 -113553.2224 1207.1476 0.3973 0.0000 35228.2429 -53214.3232 308.6480 -88442.5661 -53025.6055 309.6103 -12078.5647 71.3615 455163.0431 40.7869 40.6560 SMD 3725000 -12.4334 -5.55301 -31.5441 0 0 -113.905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3725000 -11601.2 145.743 -49.968 145.743 -11576.3 -207.053 -50.8113 -215.384 -12970.3 GPRESSURE: 3725000 616.968 -188.892 -77.6809 -14.7556 377.336 -303.066 40.8387 -12.4384 -914.577 PRESSAVG: 3725000 670.591 53.6974 91.7775 53.6974 439.842 82.4453 91.0052 70.8384 -1054.85 GPRESSAVG: 3725000 680.164 62.0322 90.5834 47.4223 437.942 89.3714 86.8046 67.0156 -1052.54 TIMING: 3725000 CPU: 56599.8, 0.0228111/step Wall: 56599.8, 0.0228111/step, 22.3929 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3725000 6471.2198 12289.8141 4946.2915 221.6412 -113613.5159 1147.9626 0.6765 0.0000 35421.9599 -53113.9504 310.3452 -88535.9103 -52929.9108 308.9741 -12049.2310 26.5757 454442.8633 18.5276 21.8556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3725000 WRITING COORDINATES TO DCD FILE AT STEP 3725000 WRITING COORDINATES TO RESTART FILE AT STEP 3725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3725000 FINISHED WRITING RESTART VELOCITIES SMD 3725100 -12.2911 -5.51487 -31.1193 0 0 -261.833 PRESSURE: 3725100 -11310.4 -131.152 -39.9027 -131.152 -11658.4 -7.96038 -31.8968 -18.8613 -13738.9 GPRESSURE: 3725100 930.823 -277.308 156.207 -279.878 479.93 37.7316 230.766 36.0508 -1421.16 PRESSAVG: 3725100 704.025 56.6591 159.949 56.6591 412.285 46.615 162.689 34.1483 -1077.91 GPRESSAVG: 3725100 696.874 45.2189 168.514 42.141 417.643 40.3649 158.03 38.0685 -1075.36 ENERGY: 3725100 6324.0276 12364.8637 4988.0393 247.8581 -113179.0254 1116.9547 0.5405 0.0000 35003.5432 -53133.1983 306.6793 -88136.7415 -52950.5668 309.6020 -12235.9064 -3.4689 456362.7485 12.7998 13.0542 SMD 3725200 -12.5114 -5.66338 -31.3968 0 0 -165.789 PRESSURE: 3725200 -11669.8 -14.168 -193.384 -14.168 -12407.5 -51.3228 -188.099 -56.18 -13802.9 GPRESSURE: 3725200 203.026 -29.2779 -212.927 -156.395 -23.5391 -228.312 -43.6303 -151.302 -1275.42 PRESSAVG: 3725200 729.767 28.502 110.872 28.502 395.936 116.318 118.363 105.702 -1131.66 GPRESSAVG: 3725200 736.739 32.2392 106.253 33.9882 397.329 132.579 119.816 97.3945 -1143.05 ENERGY: 3725200 6412.6229 12262.2417 5038.5446 256.5572 -113467.1956 1091.9834 0.4869 0.0000 35218.7072 -53186.0517 308.5644 -88404.7589 -52994.8455 308.5201 -12626.7404 -365.3108 456827.2926 -1.9849 -2.9927 SMD 3725300 -12.4275 -5.63073 -31.206 0 0 -232.396 PRESSURE: 3725300 -11478.9 245.703 294.589 245.703 -12407.3 360.367 295.911 348.726 -13329.3 GPRESSURE: 3725300 691.93 114.408 239.169 40.641 10.3466 176.874 147.87 65.0776 -1080.91 PRESSAVG: 3725300 842.276 132.72 -24.0652 132.72 359.029 123.088 -24.1937 113.6 -1066.7 GPRESSAVG: 3725300 836.493 127.262 -31.4915 137.351 358.682 112.69 -23.7774 114.131 -1063.8 ENERGY: 3725300 6507.2449 12275.4527 4993.4863 264.3540 -113595.5661 1364.3326 0.7805 0.0000 34890.8670 -53299.0481 305.6921 -88189.9151 -53116.0652 307.9414 -12405.1919 -126.2126 456622.5352 44.8682 43.7912 SMD 3725400 -12.1165 -5.59986 -31.3989 0 0 -165.731 PRESSURE: 3725400 -11183.3 234.379 203.234 234.379 -11377.4 -49.2604 203.813 -72.8361 -12909.3 GPRESSURE: 3725400 1064.9 -189.82 245.111 -10.2972 981.178 41.6923 275.224 70.7557 -464.931 PRESSAVG: 3725400 686.045 97.6041 44.1496 97.6041 262.364 37.3238 44.0162 20.0315 -1015.62 GPRESSAVG: 3725400 680.121 105.533 52.0061 91.8011 264.616 41.1883 53.1274 35.8691 -1013.77 ENERGY: 3725400 6343.2735 12234.3589 4989.3414 242.2821 -113648.8860 1434.4049 1.9545 0.0000 35038.5633 -53364.7073 306.9861 -88403.2706 -53178.1365 308.2031 -11823.3468 527.0478 456146.3486 -22.4044 -23.0094 SMD 3725500 -12.0795 -5.72369 -31.4826 0 0 -137.017 PRESSURE: 3725500 -11410.2 692.691 48.6993 692.691 -11883.7 111.575 60.528 85.9183 -12826 GPRESSURE: 3725500 801.462 364.816 186.764 307.687 288.494 123.023 59.4414 -20.3553 -699.758 PRESSAVG: 3725500 633.792 157.729 17.2395 157.729 357.428 -24.9237 23.486 -51.7854 -1054.46 GPRESSAVG: 3725500 642.798 156.935 14.9015 168.206 344.348 -30.2905 21.1034 -49.1791 -1056.75 ENERGY: 3725500 6334.7677 12238.5616 4967.2294 250.0553 -113543.8061 1208.2347 2.5263 0.0000 35124.3723 -53418.0587 307.7379 -88542.4310 -53233.5031 307.9993 -12039.9654 130.0659 455248.4920 -21.0810 -23.2011 SMD 3725600 -12.3421 -5.49029 -31.7076 0 0 -59.1847 PRESSURE: 3725600 -11463.8 346.212 -291.984 346.212 -12230.9 106.003 -282.849 89.0227 -13175.2 GPRESSURE: 3725600 339.272 218.003 -43.4738 310.001 -124.946 46.0466 -141.043 68.1397 -1166.03 PRESSAVG: 3725600 772.397 111.787 176.857 111.787 281.905 30.8346 186.306 9.1691 -1063.58 GPRESSAVG: 3725600 770.935 108.296 178.863 113.178 283.654 34.6287 189.539 6.98536 -1062.22 ENERGY: 3725600 6341.6092 12293.6370 4988.0576 228.9051 -113499.0344 1184.9636 1.4736 0.0000 35113.2676 -53347.1207 307.6406 -88460.3883 -53158.2079 307.8163 -12289.9575 -317.2336 455528.0822 -3.0928 -2.5436 SMD 3725700 -12.533 -5.61045 -31.7956 0 0 -28.9865 PRESSURE: 3725700 -12283.8 -168.557 320.446 -168.557 -12463.9 -111.893 336.916 -123.514 -13567 GPRESSURE: 3725700 -91.2223 -82.1721 286.456 -109.18 -445.817 55.6799 206.604 -70.5115 -1524.18 PRESSAVG: 3725700 760.501 87.8832 167.66 87.8832 281.208 63.2328 179.691 50.2793 -916.14 GPRESSAVG: 3725700 767.782 85.2662 159.465 87.9161 282.02 58.7838 180.861 37.9745 -911.977 ENERGY: 3725700 6456.2936 12141.9120 4936.7177 246.5084 -113194.4896 977.3253 2.7775 0.0000 35221.6954 -53211.2597 308.5906 -88432.9551 -53023.4370 308.0594 -12771.5478 -687.0729 456266.6900 41.8566 45.9416 SMD 3725800 -12.2956 -5.7359 -31.6101 0 0 -93.7538 PRESSURE: 3725800 -11532.3 -100.59 22.2381 -100.59 -12081.4 11.0531 28.7573 2.71122 -12825 GPRESSURE: 3725800 851.736 -166.795 -54.8489 52.9591 235.541 83.6993 80.8293 148.437 -1063.65 PRESSAVG: 3725800 787.656 -57.4477 -9.83982 -57.4477 172.19 56.7057 3.23571 48.5836 -983.532 GPRESSAVG: 3725800 789.558 -54.7617 -6.5806 -53.7463 170.143 55.6821 -6.81706 56.3097 -990.613 ENERGY: 3725800 6466.5210 12136.1515 5012.3754 247.8520 -113346.1341 1248.1066 3.3297 0.0000 35020.6735 -53211.1243 306.8294 -88231.7977 -53028.9627 307.9564 -12146.2409 7.8768 456799.4998 -7.8954 -10.3039 SMD 3725900 -12.481 -5.49404 -31.6349 0 0 -85.4955 PRESSURE: 3725900 -12404.5 -125.804 -339.499 -125.804 -12092.5 56.3324 -328.487 31.2211 -13807.2 GPRESSURE: 3725900 204.143 -76.0487 -62.4809 -37.0634 362.835 141.288 -98.1483 127.584 -1342.84 PRESSAVG: 3725900 747.41 -64.4554 -24.4639 -64.4554 201.179 115.852 -14.9074 99.5769 -973.575 GPRESSAVG: 3725900 743.403 -70.5594 -21.6815 -69.7176 204.464 116.588 -20.0992 106.544 -973.544 ENERGY: 3725900 6388.5404 12246.7921 4938.0534 245.6761 -113047.6189 956.7401 3.6600 0.0000 35196.8544 -53071.3025 308.3729 -88268.1569 -52883.8741 308.2013 -12768.0835 -258.6206 457475.8356 -8.3288 -8.5588 SMD 3726000 -12.7203 -5.69718 -31.4867 0 0 -137.338 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3726000 -12149.7 -47.1604 -153.451 -47.1604 -12606.5 -229.767 -142.637 -251.618 -13490 GPRESSURE: 3726000 647.886 150.31 4.65857 54.1735 -148.579 -177.607 -220.318 -254.02 -1409.35 PRESSAVG: 3726000 727.077 -90.4882 -6.66352 -90.4882 404.897 -3.06623 7.01802 -24.3277 -1111.43 GPRESSAVG: 3726000 716.687 -81.876 -6.42516 -87.2534 409.978 -3.73752 11.4849 -31.0043 -1112.16 TIMING: 3726000 CPU: 56622.6, 0.022862/step Wall: 56622.6, 0.022862/step, 22.4365 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3726000 6551.9212 12250.0065 4978.2601 248.5803 -113368.1994 1214.1020 2.1738 0.0000 34969.4932 -53153.6624 306.3810 -88123.1556 -52979.2750 308.8396 -12748.7565 -303.3491 457036.9221 6.8489 4.8342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3726000 WRITING COORDINATES TO DCD FILE AT STEP 3726000 WRITING COORDINATES TO RESTART FILE AT STEP 3726000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3726000 FINISHED WRITING RESTART VELOCITIES SMD 3726100 -12.5473 -5.68425 -31.6995 0 0 -63.7486 PRESSURE: 3726100 -11185.2 -61.1587 33.8388 -61.1587 -12090.9 -142.642 36.7947 -163.936 -12442.2 GPRESSURE: 3726100 1014.43 50.3488 -40.9374 126.488 191.604 -43.3122 -97.6409 -205.876 -509.855 PRESSAVG: 3726100 787.219 -60.445 -33.5834 -60.445 241.218 5.78437 -27.488 -15.2309 -996.707 GPRESSAVG: 3726100 794.911 -69.4892 -35.7039 -65.2746 228.898 -2.88954 -27.3564 -17.2937 -995.514 ENERGY: 3726100 6420.6400 12281.1268 5040.7727 251.3818 -113374.4425 1084.4312 0.9730 0.0000 35177.1926 -53117.9244 308.2007 -88295.1170 -52934.9124 308.6950 -11906.1101 232.0586 455703.8993 10.5765 9.4315 SMD 3726200 -12.5612 -5.56256 -31.1437 0 0 -257.184 PRESSURE: 3726200 -11288.5 -237.781 -152.457 -237.781 -12139.3 -347.704 -144.429 -381.375 -13386.6 GPRESSURE: 3726200 648.022 -174.11 -45.6112 -234.551 93.2162 -386.014 -237.792 -217.699 -1188.19 PRESSAVG: 3726200 929.19 -36.7368 -11.1665 -36.7368 119.797 -103.259 -7.5612 -131.402 -1035.73 GPRESSAVG: 3726200 921.674 -37.4271 -13.6574 -37.2672 125.564 -96.9296 -15.4043 -139.019 -1030.85 ENERGY: 3726200 6377.6322 12274.4500 4988.5398 256.2947 -113262.6115 947.4759 2.4240 0.0000 35268.5922 -53147.2028 309.0015 -88415.7950 -52958.1596 309.1570 -12271.4855 -148.9831 455995.4269 4.4198 5.4630 SMD 3726300 -12.6175 -5.33084 -31.524 0 0 -125.417 PRESSURE: 3726300 -11183.6 -117.472 30.3311 -117.472 -11563.4 -480.506 39.6565 -507.683 -12900.2 GPRESSURE: 3726300 963.833 -153.212 -1.67426 -0.63707 513.402 -279.645 113.766 -373.619 -783.983 PRESSAVG: 3726300 811.262 3.65713 16.9387 3.65713 251.913 -105.543 25.5917 -137.273 -1003.53 GPRESSAVG: 3726300 813.645 10.6023 18.6572 5.18258 252.137 -103.059 25.4375 -135.915 -999.793 ENERGY: 3726300 6385.9566 12174.6379 5020.5961 260.2534 -113787.7027 1416.2386 2.1897 0.0000 35341.1010 -53186.7293 309.6367 -88527.8303 -53002.3979 309.4461 -11882.4237 231.0841 454452.2830 19.8821 21.9965 SMD 3726400 -12.7033 -5.32928 -31.2448 0 0 -222.76 PRESSURE: 3726400 -11450 9.07017 391.686 9.07017 -11895.3 -513.602 400.29 -537.897 -13644.8 GPRESSURE: 3726400 566.736 -77.4704 267.642 -80.9861 -87.0579 -391.376 188.408 -310.567 -1548.68 PRESSAVG: 3726400 795.669 -34.556 7.7438 -34.556 318.416 -148.409 17.2038 -171.978 -1205.72 GPRESSAVG: 3726400 800.919 -44.5215 13.0221 -28.2729 317.272 -150.294 10.4297 -169.249 -1208.12 ENERGY: 3726400 6323.3241 12314.7835 5053.0540 244.2789 -113273.3304 883.3268 1.9277 0.0000 35276.1689 -53176.4666 309.0679 -88452.6355 -52986.7835 308.1953 -12330.0276 -356.3354 455610.6588 -30.5440 -29.9756 SMD 3726500 -12.7631 -5.37975 -30.997 0 0 -309.185 PRESSURE: 3726500 -11751.4 26.0742 -214.861 26.0742 -12457.6 -389.489 -217.102 -424.77 -13324.6 GPRESSURE: 3726500 698.082 61.7235 -15.117 54.153 58.3023 -363.607 -33.5678 -248.984 -1000.77 PRESSAVG: 3726500 772.578 21.2528 97.255 21.2528 242.785 -165.493 99.1795 -196.464 -998.513 GPRESSAVG: 3726500 769.772 30.027 99.5008 4.80284 249.092 -170.04 105.486 -197.507 -996.41 ENERGY: 3726500 6439.1719 12316.7156 5025.3801 253.1570 -113628.5476 1271.0082 3.3033 0.0000 35216.9868 -53102.8246 308.5493 -88319.8115 -52919.1133 308.8998 -12511.1597 -81.4618 454310.2264 5.6168 7.4848 SMD 3726600 -12.4245 -5.44464 -31.4755 0 0 -143.286 PRESSURE: 3726600 -12011 18.8652 279.474 18.8652 -12646.4 -453.674 273.988 -485.255 -12974.3 GPRESSURE: 3726600 652.706 -49.6285 245.636 -40.5781 115.763 -255.223 289.683 -247.888 -786.276 PRESSAVG: 3726600 855.479 -12.2129 -8.7511 -12.2129 267.139 -168.446 -13.5985 -198.459 -1117.95 GPRESSAVG: 3726600 853.712 -13.2843 -14.3104 -5.83314 261.293 -159.078 -4.34236 -200.54 -1120.04 ENERGY: 3726600 6428.6150 12273.5943 4993.6430 241.0552 -113550.8754 1264.6382 2.3516 0.0000 35290.3712 -53056.6070 309.1923 -88346.9782 -52871.6507 309.8024 -12543.8930 -5.9357 455107.5690 1.5547 -1.6785 SMD 3726700 -12.1863 -5.5917 -31.4072 0 0 -167.366 PRESSURE: 3726700 -11695.5 281.712 172.491 281.712 -11502.1 -91.7355 174.937 -114.088 -12834.3 GPRESSURE: 3726700 1056.14 125.752 79.6759 229.498 780.302 -53.0199 67.9148 20.9224 -690.709 PRESSAVG: 3726700 894.018 11.2816 56.3764 11.2816 285.126 -80.6804 56.3776 -106.078 -1182.95 GPRESSAVG: 3726700 890.569 13.4847 52.2296 16.3628 276.759 -81.4581 47.7254 -107.608 -1186.94 ENERGY: 3726700 6388.2509 12232.4081 5003.1504 247.7659 -113924.9664 1633.8252 1.5297 0.0000 35418.6669 -52999.3692 310.3163 -88418.0361 -52814.3523 309.8977 -12010.6252 381.9111 454640.0241 -1.2686 -6.5367 SMD 3726800 -12.1868 -5.64403 -31.6309 0 0 -90.0047 PRESSURE: 3726800 -11119 162.322 -27.8232 162.322 -11838.7 -233.875 -20.1837 -252.128 -12757.9 GPRESSURE: 3726800 1068.72 160.244 -27.3705 49.3623 494.179 -214.528 -56.2777 -427.83 -566.204 PRESSAVG: 3726800 704.41 -42.9128 56.0186 -42.9128 317.891 -144.864 58.252 -168.385 -1011.05 GPRESSAVG: 3726800 703.756 -39.2437 63.6298 -46.9227 324.432 -145.58 66.7195 -168.132 -1015.4 ENERGY: 3726800 6460.7362 12253.7719 5019.4521 242.1349 -113686.8628 1487.9579 1.5857 0.0000 35229.9246 -52991.2995 308.6627 -88221.2242 -52807.8271 309.2209 -11905.1988 332.2332 454762.1631 3.7498 4.2642 SMD 3726900 -12.2626 -5.74245 -31.8226 0 0 -23.7528 PRESSURE: 3726900 -11010.2 118.797 16.403 118.797 -11699.1 180.995 18.2263 165.386 -12949.3 GPRESSURE: 3726900 721.951 305.633 69.9357 46.2085 296.131 29.5052 -62.0343 76.9835 -888.009 PRESSAVG: 3726900 669.475 37.5132 59.8888 37.5132 316.902 -10.3884 65.3271 -25.3129 -1045.67 GPRESSAVG: 3726900 671.887 26.4252 46.4156 35.8667 324.665 -13.5321 67.1135 -17.6141 -1046.62 ENERGY: 3726900 6375.3237 12424.7919 5063.3567 250.5902 -113407.3446 1188.9009 0.8460 0.0000 35159.0350 -52944.5002 308.0416 -88103.5352 -52757.4723 308.9218 -11886.2091 43.3576 456156.6442 -19.7632 -16.6899 SMD 3727000 -12.1124 -5.65474 -31.6515 0 0 -83.542 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3727000 -12111 -44.021 3.99927 -44.021 -11839.5 184.247 9.8553 178.658 -13594.8 GPRESSURE: 3727000 576.603 1.30997 92.5268 41.2472 323.645 143.557 -22.3151 30.6705 -1144.06 PRESSAVG: 3727000 780.386 -34.928 38.0593 -34.928 350.823 22.9533 43.5353 12.3027 -1146.58 GPRESSAVG: 3727000 782.982 -33.4359 43.4029 -26.6576 348.051 28.3604 45.1812 3.81905 -1137.58 TIMING: 3727000 CPU: 56645.6, 0.022979/step Wall: 56645.6, 0.022979/step, 22.545 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3727000 6480.7805 12338.1663 5041.6638 229.8371 -113264.6844 1097.1630 1.3186 0.0000 35144.3290 -52931.4262 307.9128 -88075.7552 -52750.5768 309.2339 -12515.0696 -81.2723 455767.4590 -5.1232 -2.1820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3727000 WRITING COORDINATES TO DCD FILE AT STEP 3727000 WRITING COORDINATES TO RESTART FILE AT STEP 3727000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3727000 FINISHED WRITING RESTART VELOCITIES SMD 3727100 -12.161 -5.77732 -31.8452 0 0 -16.5935 PRESSURE: 3727100 -11987.8 -68.9988 286.354 -68.9988 -12003.8 -219.787 292.948 -233.044 -13244 GPRESSURE: 3727100 558.335 113.342 227.067 -26.3635 223.152 -83.2721 300.319 -13.4043 -1112.05 PRESSAVG: 3727100 680.412 36.2985 79.1072 36.2985 383.999 -52.038 83.5906 -65.6602 -1036.4 GPRESSAVG: 3727100 684.453 38.5825 78.6157 34.7599 379.945 -56.702 90.0031 -62.1278 -1037.98 ENERGY: 3727100 6391.6594 12445.5560 5040.5832 267.1598 -113365.7628 1102.7762 1.2624 0.0000 35200.9272 -52915.8385 308.4086 -88116.7657 -52731.9211 309.1529 -12411.8734 -110.1885 456508.0830 9.3381 8.8054 SMD 3727200 -12.203 -5.69246 -31.6807 0 0 -74.0862 PRESSURE: 3727200 -11542.9 101.883 -140.632 101.883 -11861.1 -329.91 -134.385 -350.007 -13063.2 GPRESSURE: 3727200 686.503 219.59 -88.4879 27.718 437.048 -72.009 -3.83369 68.0559 -959.198 PRESSAVG: 3727200 707.204 -40.5748 37.6072 -40.5748 319.632 -12.2079 44.2792 -30.6116 -1078.55 GPRESSAVG: 3727200 706.326 -38.1286 43.138 -48.7492 322.786 -5.19325 40.0583 -27.0259 -1085.07 ENERGY: 3727200 6392.4754 12368.9399 5059.4628 251.4814 -113247.8617 1020.7158 2.4131 0.0000 35274.9447 -52877.4287 309.0571 -88152.3734 -52693.1890 309.9533 -12155.7129 54.7840 456641.9424 -17.2366 -18.6528 LDB: ============= START OF LOAD BALANCING ============== 56657.8 LDB: ============== END OF LOAD BALANCING =============== 56657.8 SMD 3727300 -12.2169 -5.68608 -32.0951 0 -0 69.5006 PRESSURE: 3727300 -11608.5 26.6392 110.174 26.6392 -11562.5 104.049 114.568 86.8872 -12945.7 GPRESSURE: 3727300 894.617 124.954 45.7292 10.6126 615.007 216.481 85.9848 275.181 -484.332 PRESSAVG: 3727300 719.437 -9.26676 111.213 -9.26676 243.033 3.87686 115.589 -14.8799 -999.456 GPRESSAVG: 3727300 717.23 -15.6351 117.342 -0.110032 236.986 -0.82033 114.197 -18.0422 -989.186 ENERGY: 3727300 6383.1743 12295.0441 4997.8840 241.7807 -113662.9203 1396.3817 1.4948 0.0000 35457.1894 -52889.9714 310.6538 -88347.1607 -52704.0213 309.7890 -12038.8608 341.7640 456128.9722 -12.3290 -11.6567 LDB: ============= START OF LOAD BALANCING ============== 56660.1 LDB: TIME 56660.1 LOAD: AVG 1.51682 MAX 1.5708 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23602 LDB: TIME 56660.1 LOAD: AVG 1.51682 MAX 1.5708 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23602 LDB: ============== END OF LOAD BALANCING =============== 56660.1 SMD 3727400 -12.4176 -5.49424 -31.8995 0 -0 1.21882 PRESSURE: 3727400 -11928.9 1.3745 546.716 1.3745 -11850.7 68.9039 552.199 52.3166 -13218.5 GPRESSURE: 3727400 530.446 61.6528 396.744 185.556 269.797 162.151 392.018 64.5797 -988.642 PRESSAVG: 3727400 688.962 -78.7137 187.306 -78.7137 312.822 -39.051 191.17 -58.9229 -1036.65 GPRESSAVG: 3727400 684.381 -83.1977 170.27 -90.1214 322.736 -45.616 198.778 -57.4254 -1047.27 ENERGY: 3727400 6348.3657 12253.7021 5000.6091 258.4296 -113327.8409 1107.6888 1.6807 0.0000 35371.9251 -52985.4398 309.9068 -88357.3649 -52796.0770 309.5409 -12332.7001 -62.7996 456651.7349 -11.6213 -13.3838 SMD 3727500 -12.5275 -5.43019 -31.5986 0 0 -103.66 PRESSURE: 3727500 -11116.6 -47.2847 -46.0397 -47.2847 -11974.2 45.3517 -38.4866 35.5835 -13214.3 GPRESSURE: 3727500 910.965 61.3273 37.9926 -34.1148 293.355 -10.2021 68.0242 75.6575 -1000.4 PRESSAVG: 3727500 755.127 23.5742 77.7591 23.5742 315.144 92.4458 83.7187 81.193 -1025.26 GPRESSAVG: 3727500 753.831 32.3268 97.8862 18.645 309.166 96.2711 68.242 81.1112 -1026.64 ENERGY: 3727500 6416.6823 12272.5256 5051.9112 261.4500 -113620.3845 1273.1262 1.4578 0.0000 35446.4721 -52896.7594 310.5599 -88343.2315 -52711.9196 309.5824 -12101.7138 67.9723 456057.4133 15.0035 12.1179 SMD 3727600 -12.2439 -5.42563 -31.8953 0 0 -0.931949 PRESSURE: 3727600 -11121.9 177.062 236.034 177.062 -11782.6 -19.8598 249.214 -16.5025 -13205.8 GPRESSURE: 3727600 838.519 205.877 331.618 91.3014 308.332 45.1814 248.137 -130.286 -1081.75 PRESSAVG: 3727600 840.121 -71.9093 77.1586 -71.9093 386.817 148.933 87.0336 144.756 -1206.45 GPRESSAVG: 3727600 845.199 -64.41 67.73 -64.3912 380.397 147.318 100.409 146.553 -1197.4 ENERGY: 3727600 6293.8073 12335.8345 5034.3185 254.9272 -113326.5810 1308.6223 1.7564 0.0000 35177.4905 -52919.8243 308.2033 -88097.3148 -52729.4822 309.0783 -12036.8012 21.7014 457271.5826 6.8296 9.3990 SMD 3727700 -12.2541 -5.58991 -31.6289 0 0 -93.8205 PRESSURE: 3727700 -11038.1 -46.2689 149.965 -46.2689 -11955.4 -17.9581 167.948 -24.2532 -13240 GPRESSURE: 3727700 1148.44 -124.501 173.433 -114.146 269.352 -84.5596 134.747 -12.5782 -1078.71 PRESSAVG: 3727700 753.717 -52.0635 203.89 -52.0635 311.66 183.729 220.476 180.311 -1047.37 GPRESSAVG: 3727700 759.156 -58.9252 204.168 -56.5897 316.466 180.977 206.747 185.429 -1047.91 ENERGY: 3727700 6379.2445 12268.2324 5035.7057 243.7597 -113353.7343 1234.1010 2.1456 0.0000 35342.2624 -52848.2831 309.6469 -88190.5455 -52663.3396 308.8672 -12077.8333 113.0289 455773.5198 6.0005 9.2382 SMD 3727800 -12.505 -5.21006 -31.5145 0 0 -133.926 PRESSURE: 3727800 -11052.2 -196.057 79.0383 -196.057 -12302.8 -94.3702 95.1623 -113.332 -12937.3 GPRESSURE: 3727800 685.83 54.4414 259.702 70.55 -144.229 -133.602 126.75 -184.82 -958.797 PRESSAVG: 3727800 911.098 -109.24 158.886 -109.24 233.867 138.443 175.306 128.444 -1097.24 GPRESSAVG: 3727800 897.251 -117.405 159.182 -94.08 240.284 134.035 176.97 117.783 -1103.58 ENERGY: 3727800 6315.0133 12376.8248 5042.6523 253.1768 -113206.7771 1142.1039 2.4527 0.0000 35211.6755 -52862.8778 308.5028 -88074.5533 -52680.0196 310.3268 -12097.4406 -139.0653 457934.2727 15.9090 11.3200 SMD 3727900 -12.5053 -5.43703 -31.5557 0 0 -119.968 PRESSURE: 3727900 -11028 -255.892 -109.186 -255.892 -11939.2 133.917 -103.869 118.445 -13063.8 GPRESSURE: 3727900 959.449 -222.325 -63.6437 -245.48 199.618 137.956 165.509 -80.8113 -956.262 PRESSAVG: 3727900 979.543 -90.6558 93.0281 -90.6558 218.722 88.4729 105.889 72.1088 -1181.23 GPRESSAVG: 3727900 988.04 -73.3338 91.9914 -95.7077 215.515 100.252 97.6058 73.3773 -1176.51 ENERGY: 3727900 6437.2524 12284.8700 5046.7562 259.0242 -113477.6757 1151.0278 1.2272 0.0000 35426.6830 -52870.8349 310.3866 -88297.5179 -52688.6467 310.6254 -12010.3502 67.6017 456331.3917 5.6798 9.0141 SMD 3728000 -12.4974 -5.35598 -31.7942 0 0 -37.4562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3728000 -9982.13 48.3685 311.529 48.3685 -11871.9 29.504 322.103 10.9265 -12672.5 GPRESSURE: 3728000 1804.24 -17.7932 167.104 -221.381 583.938 127.985 167.362 77.5424 -554.362 PRESSAVG: 3728000 948.106 -100.863 41.6466 -100.863 169.792 103.06 47.5273 84.9973 -1169 GPRESSAVG: 3728000 942.411 -112.395 39.4125 -101.14 169.698 107.07 58.4913 80.5822 -1163.53 TIMING: 3728000 CPU: 56668.6, 0.0229946/step Wall: 56668.6, 0.0229946/step, 22.5539 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3728000 6386.1626 12400.5121 5082.7155 225.8965 -113577.5964 1339.8433 2.1845 0.0000 35330.6870 -52809.5949 309.5455 -88140.2819 -52623.4701 310.0796 -11508.8647 611.2708 455214.5390 -17.0330 -17.1411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3728000 WRITING COORDINATES TO DCD FILE AT STEP 3728000 WRITING COORDINATES TO RESTART FILE AT STEP 3728000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3728000 FINISHED WRITING RESTART VELOCITIES SMD 3728100 -12.234 -5.86544 -31.7032 0 0 -69.4219 PRESSURE: 3728100 -11569.4 -7.93886 341.159 -7.93886 -12909.2 308.854 351.799 288.334 -13227 GPRESSURE: 3728100 391.009 91.2918 342.628 101.544 -124.205 225.488 233.193 321.477 -1003.36 PRESSAVG: 3728100 986.825 -121.382 110.151 -121.382 158.46 165.203 121.7 143.574 -1066.91 GPRESSAVG: 3728100 993.012 -127.667 118.35 -117.523 163.549 155.965 114.145 149.847 -1075.75 ENERGY: 3728100 6419.9456 12220.3325 5049.0815 258.0654 -113293.1592 1113.9484 1.8752 0.0000 35300.6007 -52929.3098 309.2819 -88229.9105 -52741.9308 310.3953 -12568.5153 -245.5202 456852.8289 26.1254 26.9354 SMD 3728200 -12.1908 -5.98323 -31.9064 0 -0 0.819446 PRESSURE: 3728200 -11577.1 -115.628 93.5816 -115.628 -12809.1 334.449 101.113 322.038 -13819.8 GPRESSURE: 3728200 504.656 80.0757 34.8016 118.014 -205.736 129.983 106.918 33.6137 -1755.66 PRESSAVG: 3728200 926.002 -151.893 147.846 -151.893 121.155 6.13344 153.923 -9.12222 -1138.77 GPRESSAVG: 3728200 921.986 -149.71 137.601 -155.425 122.254 12.2171 164.457 -6.69192 -1132.56 ENERGY: 3728200 6353.9487 12203.7702 5013.8946 231.0312 -113211.4911 1047.0291 3.1507 0.0000 35338.2844 -53020.3822 309.6121 -88358.6666 -52831.2165 309.4022 -12735.3615 -485.5791 457110.7174 -30.5384 -29.4385 SMD 3728300 -12.1336 -6.22047 -32.0222 0 -0 40.7044 PRESSURE: 3728300 -11331.5 -94.7485 -307.987 -94.7485 -11975.8 -33.6976 -291.562 -42.6891 -13551.1 GPRESSURE: 3728300 909.481 -44.424 -272.256 -203.008 95.6092 65.836 -152.961 -107.587 -1243.4 PRESSAVG: 3728300 996.29 -179.998 85.5224 -179.998 166.401 -21.8101 98.6536 -30.0579 -1135.2 GPRESSAVG: 3728300 1006.38 -173.089 86.194 -184.962 157.526 -19.4639 92.877 -27.1873 -1134.66 ENERGY: 3728300 6415.4348 12416.4526 5014.7809 251.3124 -113166.2582 1001.1138 2.2029 0.0000 35152.5047 -52912.4561 307.9844 -88064.9608 -52731.3267 309.4607 -12286.1458 -79.4371 455680.0390 9.1623 9.7473 SMD 3728400 -11.818 -6.48652 -32.0296 0 -0 42.9223 PRESSURE: 3728400 -10956.4 -36.7303 108.121 -36.7303 -11874.2 209.937 116.475 195.641 -13612.1 GPRESSURE: 3728400 1215.11 -105.381 -54.0168 -88.0295 191.231 176.963 1.18002 90.2661 -1031.85 PRESSAVG: 3728400 886.487 -154.339 111.93 -154.339 239.847 77.1282 123.59 63.5547 -1163.04 GPRESSAVG: 3728400 887.457 -163.044 121.713 -142.22 232.487 59.4104 122.031 60.861 -1169.32 ENERGY: 3728400 6396.7686 12267.0208 5064.7413 254.5219 -113331.8967 1250.9252 1.6987 0.0000 35307.1576 -52789.0626 309.3394 -88096.2202 -52605.7322 310.1528 -12147.5859 124.8329 455589.2764 -12.2355 -16.4593 SMD 3728500 -11.8694 -6.34511 -32.1217 0 -0 74.5758 PRESSURE: 3728500 -11282 93.6415 -57.3417 93.6415 -11878.2 11.9676 -41.7776 -1.13305 -13274 GPRESSURE: 3728500 706.727 135.35 -164.323 99.1548 293.482 -71.5993 0.00533061 105.578 -870.757 PRESSAVG: 3728500 936.932 -100.373 110.239 -100.373 166.703 64.427 121.607 47.1111 -1157.64 GPRESSAVG: 3728500 928.783 -94.1177 105.346 -101.152 174.427 69.2682 130.079 45.6588 -1150.74 ENERGY: 3728500 6383.0060 12360.9717 4998.6429 244.8619 -112995.7664 949.1246 2.2962 0.0000 35257.1733 -52799.6897 308.9014 -88056.8631 -52614.1181 309.9549 -12144.7229 43.1504 456318.8765 -18.0012 -15.8417 SMD 3728600 -11.88 -6.16319 -32.1661 0 -0 89.6654 PRESSURE: 3728600 -11519.5 -206.652 89.7365 -206.652 -11806.6 112.759 102.614 100.028 -13094.5 GPRESSURE: 3728600 496.995 -133.445 152.051 -197.378 192.305 2.9487 140.161 -1.16697 -1051.99 PRESSAVG: 3728600 912.133 -175.721 5.3554 -175.721 228.21 34.9503 17.765 23.4167 -1019.09 GPRESSAVG: 3728600 906.801 -174.102 7.45107 -184.297 227.506 31.3395 26.7108 36.1758 -1028.21 ENERGY: 3728600 6445.5003 12351.5304 5044.1562 267.7048 -113171.0796 1235.7162 1.5905 0.0000 35065.1237 -52759.7576 307.2188 -87824.8813 -52570.6546 309.0698 -12140.2116 -120.8980 456899.7741 40.4172 35.3661 SMD 3728700 -11.6032 -6.02759 -32.6455 0 -0 255.851 PRESSURE: 3728700 -11017.1 -92.3206 30.133 -92.3206 -12134.2 308.825 39.3965 290.389 -13227.1 GPRESSURE: 3728700 1106.69 -51.5239 10.0958 -113.631 74.7758 62.6282 123.696 92.5756 -1297.37 PRESSAVG: 3728700 856.088 -216.053 83.215 -216.053 148.435 35.9619 94.0975 24.2513 -1064.31 GPRESSAVG: 3728700 861.652 -223.789 78.1657 -210.708 151.843 43.8266 80.1878 10.119 -1058.84 ENERGY: 3728700 6414.1415 12209.8134 4996.0769 255.6053 -113611.6638 1261.1415 2.1849 0.0000 35673.1381 -52799.5622 312.5458 -88472.7003 -52612.9664 310.7110 -12126.1420 -38.6320 455805.3486 -19.9300 -15.1155 SMD 3728800 -11.5137 -6.58764 -32.3539 0 -0 154.217 PRESSURE: 3728800 -11006.7 -147.217 -25.7854 -147.217 -12832.7 -40.7493 -18.4405 -54.5357 -13259 GPRESSURE: 3728800 779.257 -13.9086 31.8788 -88.5394 -614.341 -165.467 94.7017 -257.374 -1569.67 PRESSAVG: 3728800 918.712 -167.637 53.2669 -167.637 76.1376 47.3238 61.0364 30.0337 -978.797 GPRESSAVG: 3728800 925.571 -153.941 58.6909 -168.886 71.6866 42.6625 67.5941 29.4932 -973.491 ENERGY: 3728800 6517.5541 12230.9530 4984.6780 248.9547 -113104.0566 919.9754 1.4131 0.0000 35413.7427 -52786.7856 310.2732 -88200.5283 -52607.8486 309.7500 -12366.1203 -468.2503 457706.9482 5.3509 7.9222 SMD 3728900 -11.7244 -6.29721 -32.4781 0 -0 197.018 PRESSURE: 3728900 -11419.1 -192.688 -155.182 -192.688 -12445.4 56.5566 -146.914 30.9035 -13598.5 GPRESSURE: 3728900 783.397 -7.37955 21.5707 -136.001 15.9675 159.939 -129.27 96.2152 -1332.08 PRESSAVG: 3728900 1021.53 -120.129 26.9359 -120.129 74.1574 -30.5941 34.8491 -51.6398 -1039.78 GPRESSAVG: 3728900 1017.22 -117.183 22.3968 -117.71 79.9489 -17.8045 15.1826 -45.0891 -1035.46 ENERGY: 3728900 6426.7176 12238.3737 4980.8214 244.8455 -113044.9605 900.1131 2.0655 0.0000 35432.8335 -52819.1902 310.4405 -88252.0237 -52632.6910 310.2113 -12487.6746 -177.5705 455872.3741 18.6364 20.5673 SMD 3729000 -11.5546 -6.35595 -32.0755 0 -0 56.7856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3729000 -10874.7 -494.931 -212.222 -494.931 -12316.2 160.67 -199.679 143.838 -13418.9 GPRESSURE: 3729000 1450.79 -150.481 -10.8239 -302.63 263.41 181.673 4.73229 22.7203 -999.003 PRESSAVG: 3729000 955.266 -136.887 123.437 -136.887 94.5142 -12.4843 131.296 -32.447 -1108.53 GPRESSAVG: 3729000 954.166 -136.933 119.329 -133.286 103.069 -23.9091 148.017 -34.3648 -1113.95 TIMING: 3729000 CPU: 56691.5, 0.0229257/step Wall: 56691.5, 0.0229257/step, 22.4799 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3729000 6425.3123 12182.0151 4996.4923 259.7378 -113592.2052 1303.0422 1.9509 0.0000 35536.6842 -52886.9705 311.3503 -88423.6547 -52703.6693 310.7645 -12203.2582 238.4002 454215.0513 -19.5849 -18.9051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3729000 WRITING COORDINATES TO DCD FILE AT STEP 3729000 WRITING COORDINATES TO RESTART FILE AT STEP 3729000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3729000 FINISHED WRITING RESTART VELOCITIES SMD 3729100 -11.151 -6.48681 -31.8596 0 0 -18.558 PRESSURE: 3729100 -10926.2 -263.859 57.4859 -263.859 -12220.9 333.897 72.3876 325.102 -13781.4 GPRESSURE: 3729100 1014.13 -197.198 191.859 -64.2228 -82.5259 309.164 -118.436 265.33 -1462.18 PRESSAVG: 3729100 1013.54 -155.091 101.217 -155.091 212.398 31.5706 116.432 18.9925 -1239.92 GPRESSAVG: 3729100 1009.5 -152.546 101.791 -149.255 207.43 37.531 118.9 15.6821 -1238.73 ENERGY: 3729100 6500.5537 12234.2407 5000.4439 255.9174 -113127.9064 939.0313 2.0635 0.0000 35278.3219 -52917.3340 309.0867 -88195.6559 -52739.8059 310.4147 -12309.5010 -176.8568 455450.7183 -4.6613 -7.2661 SMD 3729200 -11.3922 -6.78036 -32.0809 0 -0 57.9653 PRESSURE: 3729200 -11861.6 -8.9492 16.9322 -8.9492 -11906.9 -25.183 33.1499 -36.4913 -13431.8 GPRESSURE: 3729200 551.129 -13.6896 -106.961 99.5282 462.883 260.159 182.609 48.0514 -926.97 PRESSAVG: 3729200 884.825 -55.4842 118.063 -55.4842 113.985 45.1351 136.255 33.8491 -1097.43 GPRESSAVG: 3729200 887.914 -64.3209 126.494 -61.3291 103.499 41.0454 121.47 39.3656 -1093.62 ENERGY: 3729200 6467.4072 12238.5169 5043.6597 239.2074 -113560.6258 1329.9469 1.7255 0.0000 35217.8895 -53022.2727 308.5572 -88240.1622 -52833.7174 309.5931 -12400.1085 29.0139 455458.4909 -32.8731 -34.0690 SMD 3729300 -11.3223 -6.8833 -31.8317 0 0 -28.9521 PRESSURE: 3729300 -10937.9 -157.731 242.407 -157.731 -11809.9 107.937 257.01 95.482 -12731.5 GPRESSURE: 3729300 1161.97 -150.758 171.089 -3.0842 734.238 245.497 202.987 73.0702 -477.187 PRESSAVG: 3729300 777.423 -33.7468 156.643 -33.7468 239.611 51.6395 170.17 39.9807 -1134.78 GPRESSAVG: 3729300 775.886 -38.8836 150.954 -36.2297 244.256 54.9224 182.681 31.5115 -1134.46 ENERGY: 3729300 6461.0672 12242.1279 5004.2821 236.5851 -113778.2773 1476.6626 1.8358 0.0000 35260.4490 -53095.2677 308.9301 -88355.7167 -52905.1346 309.2370 -11826.4269 473.0078 454911.7851 -39.2487 -38.1064 SMD 3729400 -11.044 -6.55061 -31.9721 0 -0 19.505 PRESSURE: 3729400 -11460.4 -238.146 565.214 -238.146 -12558.2 93.1403 576.323 84.2848 -13387 GPRESSURE: 3729400 648.566 -102.351 364.842 -45.427 -330.398 -219.108 445.663 131.695 -1438.02 PRESSAVG: 3729400 888.821 -139.317 201.175 -139.317 132.896 64.0408 215.735 54.3176 -996.039 GPRESSAVG: 3729400 880.643 -130.986 206.248 -147.066 135.331 68.4498 210.395 56.1206 -1002.38 ENERGY: 3729400 6499.9117 12383.5523 4982.5667 249.9393 -113601.1875 1123.0009 1.1294 0.0000 35251.9997 -53109.0875 308.8561 -88361.0872 -52921.2512 309.7964 -12468.5081 -373.2850 456135.8591 8.5593 4.5312 SMD 3729500 -10.7617 -6.41087 -32.091 0 -0 60.454 PRESSURE: 3729500 -11487.8 47.7519 239.209 47.7519 -11753.4 302.809 258.633 298.462 -13366.5 GPRESSURE: 3729500 672.72 -125.5 10.1757 -92.2779 299.804 -29.1422 200.514 12.8862 -1331.74 PRESSAVG: 3729500 811.12 -60.0561 217.585 -60.0561 286.534 51.9852 232.722 43.3056 -1080.02 GPRESSAVG: 3729500 818.881 -69.7988 221.56 -51.7192 284.604 51.1491 226.046 36.1241 -1083.44 ENERGY: 3729500 6362.8600 12249.2932 4993.4539 244.8448 -113414.8552 1213.5319 1.8942 0.0000 35219.0805 -53129.8968 308.5677 -88348.9772 -52942.8350 309.7004 -12202.5563 -119.7394 456073.9904 5.8789 6.6809 SMD 3729600 -10.9822 -6.27892 -32.4803 0 -0 195.339 PRESSURE: 3729600 -11191 363.216 57.1406 363.216 -11619.8 -195.315 68.9408 -207.642 -12995.7 GPRESSURE: 3729600 751.299 257.425 56.3017 91.8669 544.424 -167.143 12.4891 -191.225 -1020.59 PRESSAVG: 3729600 827.277 19.1233 151.894 19.1233 257.798 70.3432 169.502 62.6955 -1171.87 GPRESSAVG: 3729600 824.886 14.8473 147.317 12.6304 260.075 68.5024 169.424 67.2884 -1168.58 ENERGY: 3729600 6498.0579 12168.7965 4993.1172 245.8818 -113287.5191 1150.1366 1.6341 0.0000 34997.2412 -53232.6539 306.6241 -88229.8951 -53054.4144 308.5001 -11935.4946 91.7116 455449.0339 -28.9314 -27.8725 SMD 3729700 -11.4353 -6.6477 -31.9863 0 -0 23.3763 PRESSURE: 3729700 -11273.8 -55.5731 112.685 -55.5731 -12363.8 -10.3999 123.457 -29.0035 -12857.9 GPRESSURE: 3729700 744.425 -146.645 259.155 -180.157 18.539 -37.6833 217.534 -68.4776 -820.111 PRESSAVG: 3729700 871.216 -1.81572 79.3885 -1.81572 144.028 6.1701 92.4781 -8.58207 -1076.76 GPRESSAVG: 3729700 871.569 5.49807 79.3401 1.55221 145.391 0.191879 106.737 -5.83097 -1069.33 ENERGY: 3729700 6290.8788 12147.9494 5059.1143 263.2752 -113164.8940 945.1187 1.5558 0.0000 35147.2186 -53309.7832 307.9381 -88457.0017 -53110.5247 307.6814 -12165.1757 -19.0489 455862.2794 -20.5054 -17.4555 SMD 3729800 -11.5833 -6.46755 -32.24 0 -0 111.164 PRESSURE: 3729800 -11195.7 -4.63045 -163.321 -4.63045 -12440.7 220.431 -149.049 207.356 -13293.6 GPRESSURE: 3729800 948.252 -90.9393 -23.9995 -11.4843 217.409 73.4572 162.952 270.497 -1065.73 PRESSAVG: 3729800 909.346 -15.1862 88.4585 -15.1862 115.311 69.8697 103.296 51.3225 -1016.41 GPRESSAVG: 3729800 915.466 -13.86 92.5762 -19.342 120.145 77.9072 98.3776 52.0669 -1020.76 ENERGY: 3729800 6432.5523 12170.7217 4966.0633 247.2355 -113612.7556 1228.5205 1.4996 0.0000 35303.4876 -53262.6751 309.3072 -88566.1627 -53073.7662 307.9377 -12310.0134 33.3106 455177.4609 2.7495 4.9487 SMD 3729900 -11.4482 -6.39393 -31.9419 0 -0 7.26482 PRESSURE: 3729900 -11288 -120.383 -115.338 -120.383 -12562.5 -360.176 -103.826 -368.347 -13059.6 GPRESSURE: 3729900 879.144 -204.736 -21.5426 -79.7869 -199.809 -78.5162 3.06725 -271.786 -1262.45 PRESSAVG: 3729900 1025.37 18.4076 169.567 18.4076 162.399 -67.3593 182.905 -74.0991 -1239.78 GPRESSAVG: 3729900 1025.09 13.1712 157.893 16.5711 153.072 -62.5963 192.035 -73.2979 -1243.34 ENERGY: 3729900 6430.5586 12480.5244 4985.8802 233.8958 -113524.7846 1120.7808 0.9874 0.0000 35154.4537 -53117.7037 308.0015 -88272.1574 -52934.6459 309.3485 -12303.3535 -194.3727 455488.5808 -17.3346 -21.7251 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3730000 -11.4886 -6.50064 -31.9564 0 -0 11.9632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3730000 -11423.1 203.239 103.229 203.239 -11731.3 -333.69 105.956 -346.144 -13171.2 GPRESSURE: 3730000 822.033 -8.44537 180.498 -21.9575 438.766 -140.008 255.096 -255.83 -941.494 PRESSAVG: 3730000 913.274 -33.8889 97.3879 -33.8889 295.235 82.4162 102.175 71.815 -1119.12 GPRESSAVG: 3730000 900.1 -28.2543 105.878 -28.2516 298.051 82.7995 91.6771 74.5921 -1116.59 TIMING: 3730000 CPU: 56714.5, 0.0230157/step Wall: 56714.5, 0.0230157/step, 22.5618 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730000 6333.4943 12205.2496 5028.7954 233.4532 -113472.7804 1227.7009 0.7653 0.0000 35326.4796 -53116.8422 309.5086 -88443.3218 -52922.1897 309.2903 -12108.5321 106.4348 455315.8063 29.7964 27.1864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3730000 WRITING COORDINATES TO DCD FILE AT STEP 3730000 WRITING COORDINATES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART VELOCITIES SMD 3730100 -11.7766 -6.22903 -32.2963 0 -0 129.696 PRESSURE: 3730100 -11227.7 488.444 -1.28389 488.444 -11962 -233.265 8.20072 -256.867 -13605.5 GPRESSURE: 3730100 805.657 92.5849 41.5655 92.9968 194.369 -110.743 -2.01709 -118.157 -1518 PRESSAVG: 3730100 765.839 159.777 91.976 159.777 355.417 59.6083 98.294 38.325 -1131.06 GPRESSAVG: 3730100 772.232 160.737 83.1435 143.38 358.301 46.417 102.24 48.5795 -1130.99 ENERGY: 3730100 6435.1778 12381.6470 5038.7351 247.7732 -113493.5489 1131.4341 1.9582 0.0000 35275.5090 -52981.3145 309.0621 -88256.8236 -52796.4367 309.2737 -12265.0744 -172.6596 455239.8478 -3.2670 -0.1516 SMD 3730200 -11.5875 -6.28008 -32.0778 0 -0 53.4401 PRESSURE: 3730200 -10791.5 -162.328 64.9052 -162.328 -11336.1 14.1917 71.8258 -6.52055 -12976.2 GPRESSURE: 3730200 1103.37 -437.057 242.867 -216.156 739.673 -31.7523 145.868 -31.3072 -545.971 PRESSAVG: 3730200 844.759 29.3579 157.777 29.3579 363.055 -27.2545 165.509 -51.8857 -1173.74 GPRESSAVG: 3730200 844.22 14.7279 159.877 41.4537 361.393 -17.967 172.762 -65.6398 -1170.21 ENERGY: 3730200 6340.2925 12215.9162 5024.5557 234.6853 -113366.9935 1202.1176 2.5552 0.0000 35401.2407 -52945.6302 310.1637 -88346.8709 -52757.0024 310.2836 -11701.2768 432.3570 455205.0993 11.3574 11.8018 SMD 3730300 -11.4919 -6.79365 -32.151 0 -0 78.5273 PRESSURE: 3730300 -11115.1 181.023 67.6607 181.023 -11679.9 119.654 81.7168 102.078 -13492.3 GPRESSURE: 3730300 790.061 -34.1056 19.2483 63.3028 559.865 141.828 71.7197 -58.3291 -1143.57 PRESSAVG: 3730300 875.68 56.6289 126.565 56.6289 217.883 46.7265 136.854 26.2193 -1224.06 GPRESSAVG: 3730300 886.048 66.2345 131.704 51.6324 214.921 45.7485 128.433 23.8602 -1222.11 ENERGY: 3730300 6364.6395 12336.5513 5022.5638 245.2003 -113368.3402 1233.3284 1.7277 0.0000 35306.2928 -52858.0365 309.3318 -88164.3292 -52671.9952 310.2055 -12095.7570 68.7846 455773.1872 -43.4980 -40.3801 SMD 3730400 -12.2862 -6.23562 -31.6329 0 0 -101.816 PRESSURE: 3730400 -11363.7 317.208 262.2 317.208 -12334.9 22.0719 270.808 -9.43752 -13586.6 GPRESSURE: 3730400 878.715 74.7394 171.643 56.7707 42.0996 119.287 108.914 42.5823 -1143.13 PRESSAVG: 3730400 830.29 36.1806 142.507 36.1806 355.229 -15.7282 152.822 -38.6224 -1176.06 GPRESSAVG: 3730400 826.257 34.3466 131.649 44.5775 365.608 -16.287 158.947 -38.3609 -1180.22 ENERGY: 3730400 6487.1381 12185.2039 5015.8800 216.1908 -113370.4822 1283.0080 2.9865 0.0000 35262.3071 -52917.7676 308.9464 -88180.0748 -52733.1413 309.9107 -12428.3874 -74.1063 455105.6926 3.1531 3.8819 SMD 3730500 -12.5278 -6.43189 -31.2933 0 0 -220.148 PRESSURE: 3730500 -11365.5 583.765 456.374 583.765 -11509.9 -226.425 472.214 -261.827 -12977.2 GPRESSURE: 3730500 747.792 181.237 267.021 268.42 507.754 -170.095 333.339 -277.026 -719.317 PRESSAVG: 3730500 867.824 83.995 73.0091 83.995 254.507 30.0796 85.7767 -5.71537 -1122.3 GPRESSAVG: 3730500 864.378 81.7012 71.3219 84.9945 246.679 34.8429 96.2716 -13.5403 -1124.43 ENERGY: 3730500 6421.6588 12307.4450 5008.9839 246.4083 -113242.6334 1176.4594 3.8687 0.0000 35110.8996 -52966.9097 307.6199 -88077.8093 -52777.7616 309.1678 -11950.8623 178.7431 454904.0796 0.0090 -4.4585 SMD 3730600 -12.2134 -6.19513 -31.9037 0 0 -8.45172 PRESSURE: 3730600 -10950.9 445.382 -391.292 445.382 -11725.3 31.3608 -380.587 -4.26681 -13571.3 GPRESSURE: 3730600 981.718 395.334 -251.356 335.239 284.436 43.1211 -283.422 -114.452 -1360.45 PRESSAVG: 3730600 684.95 163.537 57.2874 163.537 447.712 -1.74974 70.489 -36.0772 -1101.18 GPRESSAVG: 3730600 688.128 168.456 60.5215 160.505 438.337 -5.32545 62.6383 -17.9596 -1102.61 ENERGY: 3730600 6446.3651 12219.8481 5013.8631 245.3119 -113361.3160 1228.9432 3.2482 0.0000 35289.7632 -52913.9733 309.1870 -88203.7365 -52722.7576 309.1189 -12082.5177 -31.4328 455660.4293 10.4923 7.9518 SMD 3730700 -11.8235 -6.38655 -32.2421 0 -0 108.765 PRESSURE: 3730700 -11500.1 315.645 84.8527 315.645 -12097.5 31.9117 99.7258 8.40429 -12919.8 GPRESSURE: 3730700 649.912 253.673 117.339 406.753 311.577 31.9025 148.801 -80.3385 -984.316 PRESSAVG: 3730700 778.557 179.506 4.29839 179.506 413.553 -62.1228 16.5925 -91.0476 -1158.73 GPRESSAVG: 3730700 776.636 187.1 13.2334 176.611 427.341 -69.5347 2.73168 -90.4347 -1152.18 ENERGY: 3730700 6311.8997 12318.8375 5057.4943 220.9317 -113257.5490 989.5532 3.8232 0.0000 35429.8045 -52925.2048 310.4139 -88355.0094 -52734.1943 309.2910 -12172.4526 -7.6092 455052.2641 11.1271 17.2657 SMD 3730800 -12.0906 -6.21653 -31.9353 0 -0 1.8548 PRESSURE: 3730800 -10990.9 4.02839 -364.855 4.02839 -12174.1 -239.101 -351.889 -265.122 -13635 GPRESSURE: 3730800 1065.77 34.7604 -119.303 159.54 -9.90087 -214.981 -102.06 -270.891 -1394.36 PRESSAVG: 3730800 816.411 5.86293 31.4577 5.86293 322.873 -2.15362 42.9495 -27.2888 -1118.17 GPRESSAVG: 3730800 817.516 -10.1097 36.8346 14.7273 319.457 11.5863 60.662 -37.1043 -1119.51 ENERGY: 3730800 6371.6633 12302.5910 4999.7881 231.6692 -113385.1973 1090.7808 4.7027 0.0000 35376.0686 -53007.9336 309.9431 -88384.0023 -52820.5720 310.0820 -12266.6448 -112.8300 454869.1978 7.0383 5.8220 SMD 3730900 -11.9135 -6.17436 -32.1816 0 -0 87.0437 PRESSURE: 3730900 -10919.1 228.079 58.3343 228.079 -11887.7 -31.5637 79.225 -56.8793 -13555.1 GPRESSURE: 3730900 1198.08 150.91 258.004 31.5811 430.557 -39.5099 315.465 -114.018 -857.44 PRESSAVG: 3730900 871.77 -3.63678 22.0034 -3.63678 294.713 -76.1377 37.6059 -101.753 -1233.06 GPRESSAVG: 3730900 871.345 -1.69043 22.8805 4.54885 292.002 -80.5878 25.4228 -102.22 -1225.61 ENERGY: 3730900 6438.4600 12212.1065 5025.1353 258.2034 -113268.3108 1232.4397 5.0493 0.0000 35109.9094 -52987.0072 307.6112 -88096.9166 -52802.5386 309.4779 -12120.6344 257.0650 454413.1360 -22.1934 -20.7528 SMD 3731000 -11.985 -6.43516 -31.9259 0 0 -2.10493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3731000 -11188.7 430.657 50.7314 430.657 -11320 -163.455 66.5516 -197.129 -13095.8 GPRESSURE: 3731000 921.639 326.219 46.8153 103.776 677.231 -129.173 212.367 -189.108 -685.183 PRESSAVG: 3731000 924.871 134.081 117.408 134.081 402.13 11.307 137.135 -16.513 -1297.18 GPRESSAVG: 3731000 934.998 140.91 108.271 100.97 400.495 4.59055 132.441 -14.0221 -1301.88 TIMING: 3731000 CPU: 56737.5, 0.0229896/step Wall: 56737.5, 0.0229896/step, 22.5298 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3731000 6303.8483 12313.9094 5000.1938 252.5050 -113460.2719 1159.7388 3.9777 0.0000 35506.9572 -52919.1416 311.0899 -88426.0989 -52734.2204 309.4996 -11868.1719 304.5625 454349.0171 9.9401 11.2025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3731000 WRITING COORDINATES TO DCD FILE AT STEP 3731000 WRITING COORDINATES TO RESTART FILE AT STEP 3731000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3731000 FINISHED WRITING RESTART VELOCITIES SMD 3731100 -11.631 -6.29468 -32.1877 0 -0 88.4801 PRESSURE: 3731100 -11334.5 -144.58 -356.505 -144.58 -11831.3 299.369 -339.724 263.525 -13396.9 GPRESSURE: 3731100 870.959 -10.3073 -240.325 -21.7824 258.055 220.77 -87.5535 120.207 -1122.28 PRESSAVG: 3731100 846.296 89.421 32.2245 89.421 335.193 -39.3277 49.0335 -71.4175 -1210.01 GPRESSAVG: 3731100 841.739 82.2816 25.6591 112.413 333.873 -36.6015 51.5014 -77.8031 -1216.47 ENERGY: 3731100 6474.4927 12249.5685 5023.8426 254.9941 -113332.4326 1163.9464 5.6186 0.0000 35297.7862 -52862.1834 309.2572 -88159.9697 -52676.5291 310.3960 -12187.5847 2.2433 454615.0251 -9.5066 -13.6183 SMD 3731200 -11.9004 -6.33823 -32.0474 0 -0 39.3915 PRESSURE: 3731200 -12106 -311.069 37.9664 -311.069 -12161.9 -18.274 49.544 -47.5189 -13287.1 GPRESSURE: 3731200 499.487 -313.258 -54.8695 -78.7603 148.917 -93.1773 247.358 -161.761 -1058.24 PRESSAVG: 3731200 777.231 49.72 39.6614 49.72 376.748 -21.2412 52.4245 -51.0342 -1109.76 GPRESSAVG: 3731200 770.795 57.3821 37.7479 40.367 387.383 -27.3669 53.4779 -45.9189 -1105.07 ENERGY: 3731200 6447.9959 12158.6987 5028.3342 264.1218 -113413.1597 1163.4835 4.2089 0.0000 35351.4471 -52994.8696 309.7274 -88346.3167 -52801.7779 309.1774 -12518.3416 -136.6124 454772.0481 14.7391 17.7038 LDB: ============= START OF LOAD BALANCING ============== 56749.7 LDB: ============== END OF LOAD BALANCING =============== 56749.7 SMD 3731300 -11.9718 -6.18894 -31.8712 0 0 -22.163 PRESSURE: 3731300 -12015.9 15.0431 48.661 15.0431 -11845.6 -231.057 64.2287 -256.883 -13019.8 GPRESSURE: 3731300 475.694 135.605 -115.487 97.7389 294.138 -61.4186 269.603 -215.015 -1111.24 PRESSAVG: 3731300 610.27 81.0222 26.8562 81.0222 471.388 -73.3783 40.0298 -103.012 -1005.39 GPRESSAVG: 3731300 615.181 86.6858 34.196 84.634 463.006 -72.2688 33.5861 -100.181 -1010.94 ENERGY: 3731300 6428.7936 12192.4546 5014.2684 237.9238 -113170.7920 1028.7823 4.7450 0.0000 35230.1127 -53033.7116 308.6643 -88263.8242 -52847.8123 308.7858 -12293.7481 -113.8019 455711.1731 25.4223 22.4160 LDB: ============= START OF LOAD BALANCING ============== 56752 LDB: TIME 56752 LOAD: AVG 1.502 MAX 1.53946 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22063 LDB: TIME 56752 LOAD: AVG 1.502 MAX 1.53946 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22063 LDB: ============== END OF LOAD BALANCING =============== 56752 SMD 3731400 -12.2074 -6.28693 -31.7553 0 0 -62.7835 PRESSURE: 3731400 -11522.1 -161.297 7.01071 -161.297 -11662.9 -139.575 19.2513 -155.062 -13561.8 GPRESSURE: 3731400 702.449 -56.9754 -2.46834 -114.726 506.436 -12.5829 -8.83802 60.0718 -1191.4 PRESSAVG: 3731400 615.849 2.21613 -24.4836 2.21613 471.553 -3.06104 -8.07043 -21.8218 -1170.78 GPRESSAVG: 3731400 622.669 4.84875 -28.486 -0.0352386 463.337 -5.01708 -0.970843 -13.3349 -1169.85 ENERGY: 3731400 6371.9600 12229.5919 5037.3685 256.2889 -113427.7577 1206.6554 3.7605 0.0000 35282.9088 -53039.2236 309.1269 -88322.1324 -52850.9383 309.3310 -12248.9156 5.8298 455523.3338 -27.7912 -27.9467 SMD 3731500 -12.4712 -6.05945 -31.4402 0 0 -172.569 PRESSURE: 3731500 -11834.1 -302.853 -72.9292 -302.853 -11769.6 162.842 -60.8943 145.429 -13798.2 GPRESSURE: 3731500 519.739 -125.82 -194.924 -142.117 679.449 158.628 -34.7226 187.942 -1245.49 PRESSAVG: 3731500 652.048 1.8804 -2.2718 1.8804 499.565 -67.0216 9.50753 -87.0893 -1102.76 GPRESSAVG: 3731500 634.758 -3.51029 1.42566 3.8564 506.572 -68.8719 8.65175 -99.2952 -1094.06 ENERGY: 3731500 6419.4228 12176.6346 5047.4200 235.8468 -113304.5699 1242.1020 3.0220 0.0000 35169.9185 -53010.2032 308.1370 -88180.1217 -52829.0167 308.7588 -12467.2947 -15.4333 454950.0226 16.2861 15.7575 SMD 3731600 -11.9947 -6.41874 -31.7621 0 0 -61.0957 PRESSURE: 3731600 -11446.3 -539.572 -15.9133 -539.572 -11534.4 -43.8313 -1.68908 -71.9167 -13706.9 GPRESSURE: 3731600 577.807 -394.765 -56.0699 -164.153 412.402 51.9559 -95.795 -10.2242 -1559.82 PRESSAVG: 3731600 614.986 -6.33788 -62.1538 -6.33788 521.653 -40.0176 -47.723 -65.2445 -1147.34 GPRESSAVG: 3731600 616.73 -8.75658 -65.542 -1.47294 521.324 -31.3061 -51.1921 -64.3168 -1158.47 ENERGY: 3731600 6355.8650 12236.7795 4974.3141 240.1823 -113235.6811 1078.7096 4.3431 0.0000 35325.9332 -53019.5542 309.5039 -88345.4875 -52825.1953 309.6318 -12229.2079 -189.8688 456263.5251 -3.5661 -6.8040 SMD 3731700 -11.711 -6.50616 -32.2638 0 -0 112.846 PRESSURE: 3731700 -11462.8 -62.9062 39.7438 -62.9062 -11465 -452.603 59.6518 -476.99 -13713.8 GPRESSURE: 3731700 800.032 -47.5723 109.866 4.04031 411.217 -373.088 -88.0591 -355.535 -1475.51 PRESSAVG: 3731700 719.325 -16.9352 76.3494 -16.9352 420.809 -149.722 93.5984 -179.124 -1152.68 GPRESSAVG: 3731700 732.146 -21.255 83.6636 -15.1096 411.259 -147.489 96.1519 -173.055 -1146.87 ENERGY: 3731700 6419.6434 12203.8819 4996.9420 251.7047 -113292.9831 1168.8355 3.9647 0.0000 35158.3950 -53089.6161 308.0360 -88248.0110 -52907.4825 309.1331 -12213.8351 -88.0873 456106.8795 -4.1819 -1.1552 SMD 3731800 -11.9742 -6.63047 -32.226 0 -0 99.3531 PRESSURE: 3731800 -11391.3 71.2276 152.372 71.2276 -12027.5 43.9219 168.461 15.9867 -13442.2 GPRESSURE: 3731800 769.195 5.51395 180.196 -50.162 289.229 137.805 225.386 47.6196 -1114.19 PRESSAVG: 3731800 765.242 -109.721 47.4904 -109.721 473.599 -123.72 62.7562 -150.871 -1250.92 GPRESSAVG: 3731800 767.356 -97.4618 42.1484 -116.093 479.796 -124.673 66.2883 -157.129 -1252.08 ENERGY: 3731800 6412.4605 12144.3374 4996.8358 246.6792 -113356.3756 1181.1914 4.6130 0.0000 35319.8765 -53050.3816 309.4508 -88370.2581 -52859.4898 309.2865 -12286.9993 -18.5901 455640.1726 -4.0269 -1.6417 SMD 3731900 -11.9743 -6.15688 -32.0497 0 -0 37.7691 PRESSURE: 3731900 -11262.5 -70.3917 -58.8194 -70.3917 -11510.6 172.687 -46.7717 147.038 -13037.5 GPRESSURE: 3731900 788.854 -63.9025 71.5341 -74.6672 488.7 54.0963 11.8055 -68.8181 -983.836 PRESSAVG: 3731900 722.255 -61.229 51.2773 -61.229 317.793 -61.6235 66.1657 -87.5076 -1083.07 GPRESSAVG: 3731900 714.842 -66.7461 59.6807 -64.567 321.855 -70.4445 54.7225 -83.1527 -1080.74 ENERGY: 3731900 6288.7843 12260.1651 5011.7983 237.6633 -113182.2683 1080.5440 2.5739 0.0000 35235.2561 -53065.4832 308.7094 -88300.7393 -52883.7384 309.6975 -11936.8756 97.9057 456185.7592 -14.3398 -14.6818 SMD 3732000 -11.9299 -6.40605 -31.7526 0 0 -65.8057 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3732000 -11560.8 -245.723 80.0179 -245.723 -11399.2 -244.8 82.6589 -274.754 -13393.1 GPRESSURE: 3732000 696.483 -284.392 -25.8636 -206.575 773.786 -300.413 123.529 11.171 -1095.13 PRESSAVG: 3732000 686.215 -111.005 37.9466 -111.005 479.594 -0.864796 45.1138 -26.9604 -1213.93 GPRESSAVG: 3732000 692.093 -108.655 34.262 -102.377 473.934 2.40866 44.4107 -27.3505 -1212.12 TIMING: 3732000 CPU: 56760.5, 0.0229368/step Wall: 56760.5, 0.0229369/step, 22.4717 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3732000 6322.6071 12308.6057 5006.4774 254.8439 -113546.9509 1292.3051 2.9601 0.0000 35299.8264 -53059.3252 309.2751 -88359.1515 -52873.1161 309.7268 -12117.7190 125.0466 454271.4760 -16.0405 -15.3636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3732000 WRITING COORDINATES TO DCD FILE AT STEP 3732000 WRITING COORDINATES TO RESTART FILE AT STEP 3732000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3732000 FINISHED WRITING RESTART VELOCITIES SMD 3732100 -12.1543 -6.39541 -31.7416 0 0 -69.9712 PRESSURE: 3732100 -11445.8 260.015 141.942 260.015 -12059 -351.009 151.328 -376.984 -13142.2 GPRESSURE: 3732100 886.479 143.284 181.596 231.584 337.851 -158.658 151.45 -78.1516 -835.825 PRESSAVG: 3732100 794.162 -93.1157 -55.8633 -93.1157 508.571 -10.2276 -51.2546 -41.0132 -1140.34 GPRESSAVG: 3732100 792.744 -86.5042 -58.2354 -98.6923 503.958 -4.03134 -41.9568 -38.8137 -1136.74 ENERGY: 3732100 6360.0106 12343.9509 4975.6967 264.7059 -113432.3969 1253.7157 2.3806 0.0000 35156.3532 -53075.5834 308.0181 -88231.9367 -52889.2063 309.0874 -12215.6869 129.5014 455334.2999 54.1313 53.3201 SMD 3732200 -11.7704 -6.55917 -32.1644 0 -0 76.5793 PRESSURE: 3732200 -11257.1 -98.5596 -279.818 -98.5596 -12122.8 -496.513 -261.298 -524.56 -13420.9 GPRESSURE: 3732200 675.209 52.8894 -267.683 -133.005 76.1832 -173.527 -238.365 -226.068 -1322.66 PRESSAVG: 3732200 772.88 -141.253 6.64641 -141.253 336.127 -175.593 22.1248 -206.626 -1140.14 GPRESSAVG: 3732200 771.07 -159.05 0.714997 -140.354 346.173 -171.816 14.9622 -194.495 -1149.23 ENERGY: 3732200 6398.7562 12292.6853 5010.0225 260.9342 -113232.8134 1011.6804 3.9755 0.0000 35143.0382 -53111.7211 307.9014 -88254.7593 -52924.9182 309.1186 -12266.9443 -190.4229 456507.9289 -10.3787 -10.6625 SMD 3732300 -11.8729 -6.3173 -31.6803 0 0 -91.9458 PRESSURE: 3732300 -11169.3 -527.986 64.2613 -527.986 -11346.6 -500.707 74.6468 -521.413 -13242.3 GPRESSURE: 3732300 805.519 -381.978 -27.5052 -341.727 669.852 -415.477 190.437 -388.289 -919.722 PRESSAVG: 3732300 777.437 -197.856 -67.7531 -197.856 413.7 -108.67 -53.4706 -133.685 -1163.49 GPRESSAVG: 3732300 768.208 -177.835 -61.8355 -197.389 409.896 -119.418 -41.2547 -140.241 -1152.61 ENERGY: 3732300 6412.7398 12067.0834 5029.3130 228.7931 -113440.2610 1224.1178 1.4880 0.0000 35314.2774 -53162.4485 309.4017 -88476.7259 -52977.9526 308.7307 -11919.4165 185.2160 455438.3796 9.2157 8.4971 SMD 3732400 -12.2412 -6.29006 -31.4519 0 0 -171.651 PRESSURE: 3732400 -11633.8 -443.084 407.004 -443.084 -12186.8 -135.915 414.556 -164.976 -13379.8 GPRESSURE: 3732400 452.993 -400.368 157.895 -392.079 169.336 -26.8918 321.016 -50.2975 -1119.91 PRESSAVG: 3732400 761.995 -200.921 -20.2526 -200.921 378.255 -128.271 -11.0092 -156.47 -1123.75 GPRESSAVG: 3732400 770.107 -214.929 -23.0743 -200.641 382.285 -126.276 -6.93194 -163.986 -1128.66 ENERGY: 3732400 6342.8278 12313.8238 5061.9404 259.4133 -113178.0144 970.6178 2.0319 0.0000 35137.1827 -53090.1766 307.8501 -88227.3593 -52906.1141 308.7359 -12400.1259 -165.8602 455625.1957 5.4992 7.9119 SMD 3732500 -12.1054 -6.3507 -31.6351 0 0 -108.361 PRESSURE: 3732500 -11726.7 -86.9372 194.851 -86.9372 -12044.9 -233.324 196.846 -264.641 -13279.8 GPRESSURE: 3732500 500.211 -88.0388 143.18 81.3626 -44.0486 -93.258 185.505 -260.803 -1035.13 PRESSAVG: 3732500 836.519 -167.832 44.1572 -167.832 286.782 -103.337 49.3143 -133.674 -1155.51 GPRESSAVG: 3732500 839.105 -159.325 42.1641 -159.307 292.397 -99.5463 33.7116 -128.851 -1164.97 ENERGY: 3732500 6313.6557 12287.1282 5045.9181 232.7323 -113316.0587 1074.7467 1.9085 0.0000 35347.0731 -53012.8962 309.6891 -88359.9693 -52828.3456 309.2328 -12350.4432 -192.9903 456780.7450 -10.7362 -11.1560 SMD 3732600 -12.1827 -6.4689 -31.6124 0 0 -116.592 PRESSURE: 3732600 -11483.1 -402.124 140.75 -402.124 -11342.4 -172.549 148.705 -199.247 -13602.7 GPRESSURE: 3732600 979.324 -328.699 109.374 -335.332 554.388 -48.9306 290.202 -185.866 -1076.97 PRESSAVG: 3732600 807.76 -101.818 87.384 -101.818 334.203 -86.4607 92.5102 -115.852 -1112.97 GPRESSAVG: 3732600 809.255 -110.308 84.9883 -107.845 321.613 -78.2611 107.627 -124.368 -1110.8 ENERGY: 3732600 6355.7321 12250.8344 5041.3469 243.0762 -113690.9720 1382.5339 1.7618 0.0000 35381.0262 -53034.6605 309.9865 -88415.6867 -52844.3016 309.5191 -12142.7252 152.2485 455267.3593 9.6638 6.6894 SMD 3732700 -12.0657 -6.59544 -32.2031 0 -0 88.2845 PRESSURE: 3732700 -11490.2 -291.464 14.0193 -291.464 -11828.7 86.6194 16.4491 57.8143 -13353.8 GPRESSURE: 3732700 960.749 -237.383 30.8078 -125.329 521.307 135.522 154.132 -123.191 -1175.66 PRESSAVG: 3732700 781.038 -198.01 147.153 -198.01 366.799 -48.5601 151.586 -76.3691 -1211.45 GPRESSAVG: 3732700 775.691 -204.253 162.884 -197.085 371.664 -62.7058 143.159 -62.8382 -1205.28 ENERGY: 3732700 6455.0321 12234.1775 5052.5063 262.5518 -113467.5115 1269.7529 2.6172 0.0000 35168.4407 -53022.4331 308.1240 -88190.8738 -52839.4627 309.0374 -12224.2574 102.1316 455166.4832 -21.2035 -19.3075 SMD 3732800 -11.9589 -6.55273 -32.1591 0 -0 72.6416 PRESSURE: 3732800 -11175.5 -340.913 -203.162 -340.913 -11305.5 132.52 -199.651 109.484 -13160.3 GPRESSURE: 3732800 1051.46 -273.504 -181.764 -120.049 618.944 -34.8666 -171.443 -62.8129 -1090.21 PRESSAVG: 3732800 731.258 -38.2226 35.7927 -38.2226 517.545 -7.51316 36.0502 -35.6609 -1213.54 GPRESSAVG: 3732800 724.149 -34.862 33.3416 -36.2078 521.504 -11.5604 33.7415 -50.6695 -1221.63 ENERGY: 3732800 6415.6780 12214.9507 5036.7938 252.8055 -113393.7790 1105.3177 1.8203 0.0000 35269.6347 -53096.7783 309.0106 -88366.4130 -52914.7080 309.5706 -11880.4509 193.4000 455007.3588 11.7553 8.0086 SMD 3732900 -11.4968 -6.29339 -31.7597 0 0 -66.445 PRESSURE: 3732900 -11661.7 -62.9856 -4.18068 -62.9856 -11695.9 55.0401 5.52245 29.1346 -13547.9 GPRESSURE: 3732900 503.101 -155.013 -32.1767 50.5927 280.843 -83.8406 6.0441 -8.08034 -1478.99 PRESSAVG: 3732900 659.851 -129.484 114.109 -129.484 431.396 7.07196 123.965 -15.1647 -1124.42 GPRESSAVG: 3732900 662.465 -123.472 99.1724 -138.143 434.946 23.2564 132.182 -11.9791 -1117.13 ENERGY: 3732900 6412.5213 12328.7652 5100.3124 252.7221 -113460.6015 1099.4083 2.0933 0.0000 35162.8947 -53101.8843 308.0754 -88264.7790 -52912.0047 308.9333 -12301.8435 -231.6820 456219.5538 -11.0577 -6.5728 SMD 3733000 -11.6447 -6.57671 -32.0559 0 -0 36.1078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3733000 WRITING COORDINATES TO RESTART FILE AT STEP 3733000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3733000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3733000 -11702.2 0.622184 138.122 0.622184 -11785.6 -296.205 148.777 -323.435 -12958 GPRESSURE: 3733000 564.096 131.103 127.757 49.2217 526.308 -294.496 83.9776 -159.511 -824.373 PRESSAVG: 3733000 644.826 -139.471 113.743 -139.471 437.515 -66.2479 123.047 -93.1641 -990.562 GPRESSAVG: 3733000 655.432 -143.654 121.431 -145.792 434.676 -70.3628 111.124 -84.5873 -986.964 TIMING: 3733000 CPU: 56783.3, 0.0228117/step Wall: 56783.3, 0.0228117/step, 22.3428 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3733000 6289.2170 12236.4681 4969.7953 241.1046 -113422.6640 1150.7802 2.5936 0.0000 35395.0850 -53137.6201 310.1097 -88532.7051 -52945.9015 309.2479 -12148.5943 88.6769 455142.8271 30.5927 34.3813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3733000 SMD 3733100 -11.5083 -6.79912 -31.561 0 0 -136.18 PRESSURE: 3733100 -11150.5 -259.433 340.847 -259.433 -11396.5 -92.8894 354.48 -117.074 -12735.9 GPRESSURE: 3733100 831.816 -338.848 270.984 -208.881 778.401 -73.876 139.828 -237.374 -784.61 PRESSAVG: 3733100 697.165 -130.261 121.406 -130.261 387.153 6.63826 131.59 -21.2736 -1146.51 GPRESSAVG: 3733100 688.437 -126.456 121.541 -113.983 385.351 5.91143 140.603 -21.498 -1151.96 ENERGY: 3733100 6383.6212 12237.1899 5023.7702 228.9864 -113375.4144 1270.6792 2.3319 0.0000 35128.8694 -53099.9663 307.7773 -88228.8357 -52913.4373 309.2205 -11760.9657 275.2023 455836.6495 -20.7308 -26.0580 SMD 3733200 -11.9453 -6.39326 -31.6062 0 0 -120.812 PRESSURE: 3733200 -11930.2 70.174 -30.7804 70.174 -12655 -314.49 -15.7105 -336.238 -13506 GPRESSURE: 3733200 239.335 161.922 -25.3285 -11.2975 -374.763 -82.5363 66.3968 -83.3788 -1238.93 PRESSAVG: 3733200 696.333 -119.705 155.787 -119.705 285.014 -42.5499 170.535 -66.3278 -1058.09 GPRESSAVG: 3733200 697.988 -132.07 163.175 -126.826 285.151 -46.32 172.03 -69.8769 -1053.99 ENERGY: 3733200 6470.4808 12253.1940 5068.1117 236.2329 -113276.5142 1107.1901 3.2931 0.0000 35054.9468 -53083.0649 307.1296 -88138.0116 -52894.2177 308.8832 -12697.0632 -458.1208 456068.3598 -25.5803 -23.6183 SMD 3733300 -11.9571 -6.30603 -31.0969 0 0 -298.091 PRESSURE: 3733300 -11247.8 -489.794 53.5662 -489.794 -11350.1 -229.91 68.35 -260.244 -12912.8 GPRESSURE: 3733300 1109.55 -362.858 31.3678 -276.149 714.724 -176.343 44.5881 -292.13 -640.854 PRESSAVG: 3733300 728.23 -137.89 119.521 -137.89 350.025 -124.836 134.47 -152.423 -1014.88 GPRESSAVG: 3733300 740.187 -129.688 109.312 -131.695 351.639 -126.404 134.122 -156.033 -1021.17 ENERGY: 3733300 6426.9587 12249.2879 5013.5245 241.7364 -113390.0095 1165.7983 2.9186 0.0000 35140.2554 -53149.5297 307.8771 -88289.7851 -52966.5225 308.9372 -11836.8902 394.4732 454559.0311 21.1265 23.5526 SMD 3733400 -12.0293 -6.1791 -31.3683 0 0 -204.155 PRESSURE: 3733400 -11602.5 -236.401 34.652 -236.401 -11800.6 -264.08 51.3813 -285.983 -13525.1 GPRESSURE: 3733400 683.21 -215.51 118.283 -166.094 506.386 36.2814 227.294 -452.442 -1111.71 PRESSAVG: 3733400 789.047 -222.86 56.4653 -222.86 335.515 -66.8817 71.2231 -93.0338 -1068.03 GPRESSAVG: 3733400 772.394 -221.022 56.04 -225.69 332.226 -64.448 64.1209 -85.6515 -1071.07 ENERGY: 3733400 6448.3387 12161.0681 5013.8798 244.8034 -113705.4174 1170.6455 2.0992 0.0000 35591.7848 -53072.7978 311.8331 -88664.5826 -52888.6279 309.4680 -12309.4401 25.9610 454733.7621 18.8440 11.1838 SMD 3733500 -11.8765 -6.37479 -31.4292 0 0 -183.363 PRESSURE: 3733500 -11914.4 -363.592 -75.4116 -363.592 -11903.3 -286.836 -56.0154 -312.636 -13632.2 GPRESSURE: 3733500 328.288 -175.253 -227.529 -149.74 413.08 -149.394 69.4506 -399.943 -1461.02 PRESSAVG: 3733500 677.047 -177.354 -11.4697 -177.354 388.461 -123.863 6.2708 -147.719 -1066.27 GPRESSAVG: 3733500 675.383 -176.564 -10.979 -185.483 381.947 -115.246 18.1467 -155.635 -1056.65 ENERGY: 3733500 6399.5886 12237.3387 5002.2472 247.9509 -113565.1472 1173.0656 3.2911 0.0000 35404.9597 -53096.7054 310.1962 -88501.6651 -52906.9469 310.7352 -12483.2721 -239.8841 455768.5282 -0.2531 0.2272 SMD 3733600 -11.4905 -6.82032 -31.3266 0 0 -219.351 PRESSURE: 3733600 -10958.2 -350.42 61.8848 -350.42 -11730.7 111.328 76.3937 89.0883 -12786 GPRESSURE: 3733600 962.219 -124.762 154.709 -298.386 527.342 193.776 -79.5579 294.369 -818.317 PRESSAVG: 3733600 821.664 -246.374 51.8631 -246.374 291.263 -171.954 69.83 -196.706 -1027.53 GPRESSAVG: 3733600 822.216 -253.733 52.9691 -234.106 300.427 -182.457 68.5995 -187.211 -1032.42 ENERGY: 3733600 6390.5012 12326.7977 4982.2821 251.7962 -113413.4319 1123.6485 2.1529 0.0000 35278.7674 -53057.4859 309.0906 -88336.2532 -52869.9511 310.0172 -11824.9801 223.7482 455392.6124 28.4672 30.0746 SMD 3733700 -11.5531 -6.86535 -31.5184 0 0 -153.055 PRESSURE: 3733700 -11873.8 88.9316 -184.566 88.9316 -12162.1 -236.97 -172.591 -249.507 -13476.2 GPRESSURE: 3733700 543.26 -17.4348 65.0474 -25.3361 166.228 -74.308 46.616 -139.1 -1347.7 PRESSAVG: 3733700 790.046 -187.686 38.0696 -187.686 261.047 30.9268 49.5218 13.5172 -1142.37 GPRESSAVG: 3733700 791.008 -186.242 41.2055 -192.504 264.151 35.5983 42.4194 14.9626 -1143.48 ENERGY: 3733700 6425.4902 12346.0061 5036.8486 240.9643 -113688.3160 1211.4966 1.1456 0.0000 35454.9311 -52971.4337 310.6341 -88426.3647 -52780.6467 310.5509 -12504.0390 -212.7388 455565.1612 -30.4261 -29.4398 SMD 3733800 -11.8406 -6.39523 -31.5923 0 0 -127.736 PRESSURE: 3733800 -11469.9 -86.4457 -352.356 -86.4457 -11910.1 -74.2511 -332.223 -94.3021 -13519.7 GPRESSURE: 3733800 699.414 -214.947 22.3034 -36.0339 245.748 -95.2711 -23.2212 -94.0412 -1340.52 PRESSAVG: 3733800 773.117 -95.116 44.1955 -95.116 266.317 -54.8374 60.6632 -67.5545 -1034.57 GPRESSAVG: 3733800 775.267 -92.9626 44.0555 -94.0678 268.885 -69.2267 74.0102 -75.9101 -1033.65 ENERGY: 3733800 6480.4534 12267.9038 4983.3227 256.3091 -113433.4919 1095.7498 2.8839 0.0000 35395.7868 -52951.0823 310.1159 -88346.8692 -52761.5512 310.3775 -12299.8694 -131.7855 455942.9861 1.6199 3.5021 SMD 3733900 -12.2147 -6.38041 -31.3494 0 0 -212.45 PRESSURE: 3733900 -11192.2 -394.404 -87.9896 -394.404 -12138.1 -158.498 -73.6137 -172.065 -13328.4 GPRESSURE: 3733900 498.273 -169.473 106.755 -225.526 -61.8335 -155.922 68.6925 -114.809 -1451.26 PRESSAVG: 3733900 873.535 -246.739 -5.14439 -246.739 275.446 -53.1142 12.0325 -72.3597 -1127.59 GPRESSAVG: 3733900 870.811 -243.275 -6.32482 -240.234 274.642 -43.9518 -4.44933 -69.4139 -1131.72 ENERGY: 3733900 6519.3646 12245.3661 4944.3557 247.8190 -113162.9627 977.3457 1.3563 0.0000 35190.4513 -53036.9041 308.3168 -88227.3553 -52851.8907 309.7247 -12219.5700 -338.2729 456592.5159 7.1316 4.5781 SMD 3734000 -11.9321 -6.30686 -31.5694 0 0 -136.399 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3734000 -11525.7 193.87 -203.248 193.87 -12227.3 -59.0034 -190.616 -68.2989 -12817.2 GPRESSURE: 3734000 734.573 169.142 -146.393 136.464 81.6896 -315.682 -210.587 -180.308 -1047.19 PRESSAVG: 3734000 726.75 -95.3223 -66.7322 -95.3223 251.163 -45.9095 -55.0773 -54.4021 -1118.09 GPRESSAVG: 3734000 737.81 -92.5038 -62.7244 -107.228 249.347 -49.0927 -45.3638 -47.6126 -1112.98 TIMING: 3734000 CPU: 56806.2, 0.0228944/step Wall: 56806.2, 0.0228944/step, 22.4174 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3734000 6466.7478 12374.5102 5008.7647 248.9299 -113439.8180 1299.6565 0.9927 0.0000 35096.2239 -52943.9923 307.4913 -88040.2162 -52759.3335 309.1528 -12190.0622 -76.9745 456117.2735 -46.7261 -41.9399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3734000 WRITING COORDINATES TO DCD FILE AT STEP 3734000 WRITING COORDINATES TO RESTART FILE AT STEP 3734000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3734000 FINISHED WRITING RESTART VELOCITIES SMD 3734100 -11.9746 -6.51368 -31.7607 0 0 -70.2648 PRESSURE: 3734100 -11174.2 -145.467 -102.625 -145.467 -12622.4 50.5055 -99.8638 46.5974 -13038.5 GPRESSURE: 3734100 1066.6 -74.5809 -246.951 -90.6288 235.974 122.122 -286.802 -62.0154 -1020.06 PRESSAVG: 3734100 894.966 -158.127 -87.1114 -158.127 249.044 -87.1541 -80.1659 -95.6662 -1110.93 GPRESSAVG: 3734100 898.938 -167.617 -88.5611 -158.376 252.473 -80.9801 -87.2711 -102.766 -1107.63 ENERGY: 3734100 6343.3665 12202.9650 5014.3079 247.7497 -113658.6895 1410.1834 0.2977 0.0000 35509.3905 -52930.4288 311.1112 -88439.8193 -52742.0004 310.0434 -12278.3799 94.1721 455233.7839 11.0268 14.5952 SMD 3734200 -12.1585 -6.3336 -31.4358 0 0 -183.484 PRESSURE: 3734200 -11624.1 -117.479 68.4376 -117.479 -12660.2 -121.804 69.0376 -133.695 -13519.8 GPRESSURE: 3734200 472.45 72.6864 275.277 -7.24657 -82.8439 -22.6252 168.402 -56.0294 -1139.66 PRESSAVG: 3734200 928.231 -78.0677 -47.5644 -78.0677 220.382 -20.1104 -45.5041 -26.1634 -1177.56 GPRESSAVG: 3734200 920.581 -70.9627 -51.0621 -83.4265 219.372 -21.5339 -34.9383 -28.3495 -1181.7 ENERGY: 3734200 6446.2357 12228.2462 5024.0247 276.3369 -113246.6125 964.9871 0.4645 0.0000 35250.0319 -53056.2856 308.8389 -88306.3175 -52870.9164 309.6235 -12601.3336 -250.0195 456224.9282 -9.6504 -13.9175 SMD 3734300 -12.5496 -6.00586 -31.2224 0 0 -257.991 PRESSURE: 3734300 -11633.9 -264.846 354.206 -264.846 -11975.2 -270.4 365.392 -290.775 -13515.5 GPRESSURE: 3734300 672.674 -160.311 135.41 -213.684 236.789 -137.349 168.578 -91.4101 -1005.84 PRESSAVG: 3734300 867.239 59.6296 107.286 59.6296 267.136 -1.17103 111.55 -15.2426 -1044.23 GPRESSAVG: 3734300 875.166 63.7686 111.963 59.8607 260.697 -9.7316 104.738 -1.22659 -1044.07 ENERGY: 3734300 6436.5651 12396.1596 5002.6160 259.8206 -113231.3464 1054.9096 1.4832 0.0000 35007.3137 -53072.4787 306.7123 -88079.7924 -52889.1997 309.5029 -12374.8517 -32.1255 456289.6408 30.0487 30.5974 SMD 3734400 -12.369 -6.27741 -31.4629 0 0 -174.771 PRESSURE: 3734400 -11611.3 -149.496 268.972 -149.496 -11919.4 46.4798 277.285 34.8823 -14145.4 GPRESSURE: 3734400 742.258 1.51109 216.857 -71.3694 281.399 88.0641 22.2317 -170.125 -1551.05 PRESSAVG: 3734400 853.879 -102.013 43.1593 -102.013 264.654 -26.4601 54.2123 -39.5535 -1184.42 GPRESSAVG: 3734400 857.39 -101.536 31.5081 -99.3781 268.374 -18.1051 57.4122 -52.9132 -1185.42 ENERGY: 3734400 6309.4113 12267.2261 5058.5077 254.9559 -113481.4252 1263.2424 1.7234 0.0000 35203.8322 -53122.5262 308.4341 -88326.3584 -52930.1946 309.0101 -12558.7177 -175.7974 455323.0175 -21.9628 -19.8866 SMD 3734500 -12.272 -6.60189 -31.9783 0 -0 3.91249 PRESSURE: 3734500 -10988.7 -205.461 -189.319 -205.461 -12230.8 11.2566 -183.898 -1.54975 -13375.6 GPRESSURE: 3734500 1263.21 -263.562 -122.589 -61.9895 111.669 -149.609 -235.943 -82.1085 -1250.57 PRESSAVG: 3734500 937.56 -122.642 37.3601 -122.642 246.643 -62.6052 43.9171 -74.3942 -1234.2 GPRESSAVG: 3734500 933.646 -128.614 34.3019 -123.532 246.473 -58.3145 49.5762 -71.1822 -1234.51 ENERGY: 3734500 6418.3995 12281.3128 5036.5573 246.7688 -113423.4661 1257.4679 1.3891 0.0000 35044.1327 -53137.4379 307.0349 -88181.5706 -52953.9780 308.8365 -12198.3846 41.4392 455196.6612 -16.6646 -18.1298 SMD 3734600 -12.2694 -6.74418 -32.0343 0 -0 23.0367 PRESSURE: 3734600 -11582.8 -553.697 -78.125 -553.697 -12187.6 66.8343 -74.7521 48.1184 -13462.6 GPRESSURE: 3734600 669.167 -110.658 76.2309 -262.825 232.365 12.395 -85.0803 -82.3279 -1008.03 PRESSAVG: 3734600 714.096 -154.203 33.9664 -154.203 381.043 32.1795 37.7464 19.5529 -1051.68 GPRESSAVG: 3734600 709.202 -160.34 37.589 -151.932 385.41 22.6112 28.6809 13.1723 -1058.54 ENERGY: 3734600 6350.0514 12135.8399 5051.5279 252.9528 -113255.9339 1237.8564 1.4301 0.0000 35168.4858 -53057.7895 308.1244 -88226.2754 -52862.0244 309.0922 -12411.0079 -35.4977 456371.5568 14.4851 12.0222 SMD 3734700 -12.4011 -6.43399 -31.9198 0 0 -17.0987 PRESSURE: 3734700 -11258.4 10.9135 160.17 10.9135 -12006.3 -166.772 164.713 -178.583 -13505.6 GPRESSURE: 3734700 746.317 123.052 135.769 248.826 263.706 -192.324 241.137 -264.568 -1276.14 PRESSAVG: 3734700 835.201 -170.714 43.4426 -170.714 320.86 3.36721 45.7724 -11.0666 -1182.32 GPRESSAVG: 3734700 832.774 -174.352 47.3287 -166.25 322.45 11.9366 50.1546 -13.1935 -1177.01 ENERGY: 3734700 6388.1671 12212.0816 5036.5516 246.1771 -113304.8695 1169.2032 1.7230 0.0000 35139.0540 -53111.9119 307.8665 -88250.9659 -52927.5944 309.0621 -12256.7773 -88.7064 456311.8992 -8.7546 -7.2617 SMD 3734800 -12.5648 -6.55932 -31.6932 0 0 -96.162 PRESSURE: 3734800 -11053.1 -187.368 -126.483 -187.368 -11857.1 -67.4124 -119.835 -80.6596 -13647.5 GPRESSURE: 3734800 910.117 -273.252 39.1118 -19.3714 371.679 35.76 -78.4839 75.8446 -1186.69 PRESSAVG: 3734800 872.279 -129.889 120.338 -129.889 404.709 29.2367 125.219 17.6281 -1198.29 GPRESSAVG: 3734800 876.939 -121.022 126.094 -139.574 392.693 31.8467 112.2 22.4601 -1201.93 ENERGY: 3734800 6355.7965 12141.5620 5022.2064 255.6801 -113198.0335 1137.6017 1.2238 0.0000 35122.2218 -53161.7411 307.7191 -88283.9629 -52979.1732 307.9950 -12185.9149 31.7028 456362.4025 26.2325 22.5667 SMD 3734900 -12.5717 -6.30827 -31.3655 0 0 -210.348 PRESSURE: 3734900 -11634.3 -597.159 135.817 -597.159 -11773.5 -21.4524 141.175 -43.7555 -13481.4 GPRESSURE: 3734900 692.488 -554.828 178.004 -492.691 652.397 147.368 145.801 85.7125 -854.437 PRESSAVG: 3734900 687.467 -149.362 173.268 -149.362 279.506 25.6751 179.284 5.15902 -957.591 GPRESSAVG: 3734900 684.73 -150.29 170.038 -147.347 279.055 21.531 185.905 18.3856 -953.18 ENERGY: 3734900 6458.2601 12202.2076 5021.5516 243.5355 -113463.1513 1326.8594 0.9900 0.0000 35039.9001 -53169.8469 306.9978 -88209.7471 -52989.0295 308.7840 -12296.4110 163.4827 454779.5044 3.1274 3.5350 SMD 3735000 -12.5197 -6.26769 -31.4857 0 0 -168.934 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3735000 -11477.3 -145.421 -121.019 -145.421 -11695.8 60.4683 -110.252 36.5071 -13355.7 GPRESSURE: 3735000 654.603 -193.203 100.713 -111.769 176.977 -15.9365 -79.8817 22.744 -1291.8 PRESSAVG: 3735000 716.551 -136.32 128.766 -136.32 438.736 -23.8959 137.829 -44.8172 -1106.3 GPRESSAVG: 3735000 720.402 -132.782 125.671 -137.522 445.629 -27.1909 131.382 -57.5102 -1111.08 TIMING: 3735000 CPU: 56829.1, 0.0229438/step Wall: 56829.1, 0.0229438/step, 22.4594 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3735000 6365.6937 12172.6966 5074.3231 227.7543 -113309.4735 964.7326 1.7747 0.0000 35287.8366 -53214.6618 309.1701 -88502.4984 -53023.6957 308.6844 -12176.2879 -153.4082 455289.9087 16.3285 18.3180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3735000 WRITING COORDINATES TO DCD FILE AT STEP 3735000 WRITING COORDINATES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART VELOCITIES SMD 3735100 -11.9679 -6.40958 -31.7238 0 0 -86.5758 PRESSURE: 3735100 -11778.2 -99.5025 56.232 -99.5025 -11154.6 21.3785 69.7699 13.0256 -13513.8 GPRESSURE: 3735100 478.644 -130.986 201.387 -205.911 655.523 -128.397 48.9547 -157.755 -1130.5 PRESSAVG: 3735100 639.978 -151.245 127.456 -151.245 453.66 -11.2381 139.625 -25.1654 -1007.8 GPRESSAVG: 3735100 644.211 -150.444 127.978 -153.059 447.006 -10.2135 149.529 -25.1468 -1002.19 ENERGY: 3735100 6333.8074 12249.2911 5017.8001 262.8056 -113463.1341 1124.1397 1.4627 0.0000 35259.2700 -53214.5576 308.9198 -88473.8275 -53028.2499 308.5858 -12148.8645 1.2211 454772.5788 28.6134 29.6770 SMD 3735200 -12.1147 -6.93473 -31.4098 0 0 -195.99 PRESSURE: 3735200 -11884.7 -223.906 -186.753 -223.906 -11669 428.246 -169.76 419.547 -13427.4 GPRESSURE: 3735200 673.347 6.41283 -22.1624 -199.519 660.226 151.412 89.4021 41.6964 -1023.86 PRESSAVG: 3735200 597.543 -88.0938 122.578 -88.0938 430.884 104.834 136.82 95.7716 -1050.91 GPRESSAVG: 3735200 590.018 -93.4363 126.183 -84.6107 441.943 104.223 134.063 95.26 -1050 ENERGY: 3735200 6321.5153 12398.2651 5032.2186 251.2039 -113298.6864 1022.9694 1.9925 0.0000 35140.2426 -53130.2791 307.8770 -88270.5217 -52946.3421 309.8103 -12327.0493 103.2389 454837.5631 -7.4941 -6.0134 LDB: ============= START OF LOAD BALANCING ============== 56841.3 LDB: ============== END OF LOAD BALANCING =============== 56841.3 SMD 3735300 -12.2011 -6.72636 -31.4428 0 0 -184.878 PRESSURE: 3735300 -11535 46.7879 -284.17 46.7879 -11303.7 279.262 -270.722 259.879 -13487.6 GPRESSURE: 3735300 745.034 18.1746 -194.231 -23.5796 685.453 -80.8295 -126.847 -169.509 -1330.21 PRESSAVG: 3735300 640.589 -174.613 -17.9003 -174.613 511.51 36.8062 -2.86904 23.1132 -1113.86 GPRESSAVG: 3735300 634.661 -176.61 -19.261 -168.362 504.453 36.0885 3.22438 13.619 -1117.91 ENERGY: 3735300 6354.5283 12315.0272 5089.2542 261.7469 -113339.1748 1157.1145 2.2495 0.0000 35015.0629 -53144.1913 306.7802 -88159.2542 -52958.9444 309.4488 -12108.7786 33.4268 454663.7463 12.7470 7.0670 LDB: ============= START OF LOAD BALANCING ============== 56843.6 LDB: TIME 56843.6 LOAD: AVG 1.50897 MAX 1.53652 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22577 LDB: TIME 56843.6 LOAD: AVG 1.50897 MAX 1.53652 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22577 LDB: ============== END OF LOAD BALANCING =============== 56843.6 SMD 3735400 -11.839 -6.44848 -31.3377 0 0 -221.752 PRESSURE: 3735400 -11066.2 -415.807 1.67074 -415.807 -11463.9 366.042 18.0423 362.868 -12989.7 GPRESSURE: 3735400 1240.97 -229.884 15.3194 -409.132 719.676 171.035 -9.39207 118.951 -918.771 PRESSAVG: 3735400 653.032 -140.009 94.4906 -140.009 490.099 79.7921 110.136 66.8934 -1201.49 GPRESSAVG: 3735400 661.051 -125.617 89.4424 -147.048 480.609 97.3914 102.488 80.0426 -1201.62 ENERGY: 3735400 6294.4188 12254.2799 5047.4102 262.2314 -113539.4550 1443.4000 1.6898 0.0000 35132.1338 -53103.8910 307.8059 -88236.0248 -52917.8442 308.6583 -11839.9378 347.2915 455640.7409 -19.4534 -19.9851 SMD 3735500 -12.2727 -6.34429 -31.5291 0 0 -155.614 PRESSURE: 3735500 -11858.9 -176.842 60.255 -176.842 -12340.3 228.229 84.3737 230.097 -13647.4 GPRESSURE: 3735500 384.031 -134.79 177.311 -60.8444 23.7428 87.9752 72.1866 18.4482 -1508.83 PRESSAVG: 3735500 764.497 -78.2488 32.9394 -78.2488 335.909 90.2735 54.7397 91.7375 -1061.33 GPRESSAVG: 3735500 760.891 -87.7716 33.4878 -87.5164 345.622 82.3623 60.2599 94.9598 -1054.57 ENERGY: 3735500 6452.7972 12239.0677 5047.3982 245.9423 -113288.5930 1065.2811 2.5143 0.0000 35077.1832 -53158.4088 307.3245 -88235.5921 -52974.9890 309.0135 -12615.5512 -367.0187 457094.9646 13.0261 17.3152 SMD 3735600 -12.3754 -6.50884 -31.5938 0 0 -133.476 PRESSURE: 3735600 -11715.4 -374.013 -58.5687 -374.013 -11669.9 302.772 -44.5293 292.659 -13063.8 GPRESSURE: 3735600 599.739 -101.94 3.17163 -75.6692 445.008 124.107 176.784 27.1623 -938.087 PRESSAVG: 3735600 548.074 -52.6028 42.9052 -52.6028 261.818 95.3748 61.5751 91.5583 -739.953 GPRESSAVG: 3735600 553.138 -54.1601 39.3093 -35.8682 261.69 95.5373 66.4518 93.3793 -741.858 ENERGY: 3735600 6356.3278 12293.6388 5078.1230 250.4182 -113259.0524 1127.0790 1.8175 0.0000 34907.2887 -53244.3595 305.8360 -88151.6481 -53060.0418 308.0350 -12149.6883 35.5533 455679.5658 23.3128 24.3235 SMD 3735700 -12.2641 -6.37711 -31.8818 0 0 -33.7514 PRESSURE: 3735700 -11160.6 -66.5621 117.528 -66.5621 -11303.4 -161.272 134.088 -179.134 -12799.4 GPRESSURE: 3735700 939.06 -42.2743 107.191 13.0508 624.856 -2.2707 74.0953 -32.696 -706.019 PRESSAVG: 3735700 691.352 -34.9157 -16.8381 -34.9157 241.728 154.475 -4.65439 140.928 -1053.41 GPRESSAVG: 3735700 687.827 -34.4221 -13.6884 -36.0068 241.59 153.32 -9.39099 139.493 -1055.84 ENERGY: 3735700 6313.6006 12215.3721 5061.0765 285.0590 -113295.0156 1143.0722 3.5235 0.0000 35140.9083 -53132.4035 307.8828 -88273.3119 -52949.1744 307.7409 -11754.4989 285.9658 454695.1027 -40.1112 -42.1410 SMD 3735800 -12.155 -6.4628 -31.865 0 0 -39.9604 PRESSURE: 3735800 -11530.7 10.676 110.15 10.676 -12555.5 52.4291 131.572 34.0794 -13542.8 GPRESSURE: 3735800 583.04 79.3549 35.5394 -91.4567 -233.722 142.955 141.578 64.5182 -1337.03 PRESSAVG: 3735800 682.202 -24.4394 74.7483 -24.4394 294.01 -25.1985 92.0795 -45.8376 -1013.91 GPRESSAVG: 3735800 685.315 -31.6329 70.1829 -29.0185 302.198 -28.1017 97.6025 -49.7536 -1005.7 ENERGY: 3735800 6436.7147 12292.1085 5040.7821 262.2428 -113324.4509 1155.8436 3.8729 0.0000 35002.5511 -53130.3351 306.6706 -88132.8862 -52941.7925 308.4538 -12543.0157 -329.2370 454821.7275 -12.5650 -6.0620 SMD 3735900 -12.0386 -6.39075 -31.7375 0 0 -84.5959 PRESSURE: 3735900 -11940.4 -407.811 61.4496 -407.811 -12537.6 102.386 86.3809 88.2576 -13582.5 GPRESSURE: 3735900 351.238 -133.733 200.801 -219.023 -155.969 31.1999 20.7831 -65.8362 -1373.79 PRESSAVG: 3735900 820.908 -48.3222 68.2096 -48.3222 277.225 8.09673 93.2754 -9.06357 -891.393 GPRESSAVG: 3735900 820.219 -33.1123 66.2184 -47.7047 278.18 9.70564 92.5952 -7.6995 -901.159 ENERGY: 3735900 6315.8597 12384.3712 5001.5701 239.2546 -113176.6129 832.2035 4.0850 0.0000 35320.1421 -53079.1266 309.4531 -88399.2688 -52898.3093 309.2898 -12686.8434 -392.8419 454346.9130 68.9134 65.7469 SMD 3736000 -12.2393 -6.49064 -31.9811 0 0 -0.30336 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3736000 -11628.6 -526.307 208.71 -526.307 -12176.6 92.4367 232.21 90.9952 -13112.6 GPRESSURE: 3736000 1153.72 -349.243 -55.4757 -501.283 515.485 -37.0203 198.046 82.8873 -776.999 PRESSAVG: 3736000 726.434 -99.933 -0.549832 -99.933 292.662 59.2362 24.4316 50.8218 -1019.23 GPRESSAVG: 3736000 720.587 -105.093 15.2765 -88.0124 282.928 62.0285 22.2832 51.6109 -1015.33 TIMING: 3736000 CPU: 56852.1, 0.0229813/step Wall: 56852.1, 0.0229813/step, 22.4897 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3736000 6385.5281 12241.1389 5057.1405 271.8169 -113500.3735 1262.0382 2.9341 0.0000 35255.1104 -53024.6664 308.8834 -88279.7768 -52845.4897 309.6365 -12305.9300 297.4013 453913.2577 -0.0455 -3.9392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3736000 WRITING COORDINATES TO DCD FILE AT STEP 3736000 WRITING COORDINATES TO RESTART FILE AT STEP 3736000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3736000 FINISHED WRITING RESTART VELOCITIES SMD 3736100 -11.8587 -6.63157 -31.8292 0 0 -53.436 PRESSURE: 3736100 -11839.5 -1.36705 -35.4789 -1.36705 -12767.9 187.106 -15.5583 182.787 -13310.8 GPRESSURE: 3736100 623.811 -18.5492 -283.622 97.992 107.012 69.3725 -39.486 353.797 -1136.71 PRESSAVG: 3736100 848.388 -57.3004 14.1455 -57.3004 252.627 85.0808 35.7998 83.272 -1058.48 GPRESSAVG: 3736100 861.184 -58.587 7.59459 -66.5114 253.571 82.157 34.2807 80.3815 -1060.88 ENERGY: 3736100 6359.3444 12275.9445 4950.9812 229.8350 -113383.2208 1211.1609 2.5943 0.0000 35414.7471 -52938.6134 310.2820 -88353.3605 -52754.6334 310.1561 -12639.3917 -135.2959 454924.8422 14.1776 17.9573 SMD 3736200 -11.4768 -6.62736 -31.8924 0 0 -31.8346 PRESSURE: 3736200 -11186.2 -312.124 -71.0706 -312.124 -11985 -8.2148 -64.2344 -16.9529 -13337.6 GPRESSURE: 3736200 1042.69 -303.231 1.83629 -299.664 446.879 331.86 -114.842 249.526 -1123.82 PRESSAVG: 3736200 940.253 -39.4349 37.5755 -39.4349 323.66 63.7285 50.0183 58.676 -1191.64 GPRESSAVG: 3736200 929.122 -42.0373 43.0007 -41.0833 318.566 56.7869 49.2913 62.6867 -1189.38 ENERGY: 3736200 6333.0892 12316.6681 5029.8696 252.6459 -113249.8599 1238.7508 1.0483 0.0000 35085.5345 -52992.2535 307.3976 -88077.7880 -52806.3113 309.9249 -12169.6209 121.9156 454953.8218 24.0920 19.4345 SMD 3736300 -11.6501 -6.24767 -32.0055 0 -0 7.12378 PRESSURE: 3736300 -11245.8 90.5471 138.962 90.5471 -11285.9 -64.1641 149.18 -77.4048 -12870.7 GPRESSURE: 3736300 1196.21 -194.434 129.649 -100.775 993.182 228.585 47.2336 109.757 -496.458 PRESSAVG: 3736300 905.789 -7.90423 111.647 -7.90423 209.625 104.451 121.342 94.4625 -1240.02 GPRESSAVG: 3736300 910.537 -20.7111 107.648 -4.80824 215.215 107.977 119.4 97.986 -1242.77 ENERGY: 3736300 6278.2654 12319.6984 4935.1714 228.0659 -113631.9726 1388.7911 1.0536 0.0000 35349.6266 -53131.3000 309.7114 -88480.9266 -52942.5734 309.1627 -11800.8053 564.3114 454886.9194 -41.5339 -39.0049 SMD 3736400 -12.0782 -6.13134 -32.0778 0 -0 31.8848 PRESSURE: 3736400 -11844.2 191.792 -202.697 191.792 -12481.6 -37.5299 -195.025 -53.4135 -13450.8 GPRESSURE: 3736400 510.205 -112.03 53.0353 -87.4683 -285.985 -29.0162 -24.9392 109.05 -1414.47 PRESSAVG: 3736400 862.233 -0.950198 63.1932 -0.950198 281.198 37.9021 75.538 24.1214 -1040.07 GPRESSAVG: 3736400 858.751 21.0239 56.2293 -8.62715 280.667 52.6804 78.0913 12.5931 -1037.86 ENERGY: 3736400 6368.6975 12329.6669 4980.1595 264.9318 -113229.1766 982.5902 1.1019 0.0000 35121.2417 -53180.7870 307.7105 -88302.0287 -53000.8502 309.1224 -12592.2189 -396.7489 455690.2535 34.4544 33.8533 SMD 3736500 -12.0751 -6.39691 -31.6715 0 0 -109.601 PRESSURE: 3736500 -11018 171.651 36.5953 171.651 -12380.7 -8.87165 46.0221 -22.2002 -13574.9 GPRESSURE: 3736500 1204.66 -84.7461 266.545 -125.691 13.9366 55.7246 165.761 -201.576 -1489.09 PRESSAVG: 3736500 890.411 0.765793 105.114 0.765793 218.932 -40.469 112.76 -52.9366 -1243.41 GPRESSAVG: 3736500 891.191 -6.90293 125.772 -1.03341 220.678 -45.2683 108.062 -42.6359 -1236.93 ENERGY: 3736500 6348.7109 12264.5794 5018.0710 245.2449 -113339.6665 1257.0528 2.6389 0.0000 35027.9516 -53175.4170 306.8931 -88203.3686 -52990.5376 308.4443 -12324.5547 -90.1643 454972.9113 -44.6886 -41.6856 SMD 3736600 -12.1271 -6.49436 -31.5751 0 0 -143.448 PRESSURE: 3736600 -11610.2 145.391 -193.367 145.391 -12642.8 282.858 -181.868 271.919 -12978.2 GPRESSURE: 3736600 656.301 15.0122 -234.49 -49.917 147.484 128.832 -3.04083 192.126 -1142.27 PRESSAVG: 3736600 905.085 -34.3759 144.234 -34.3759 215.9 51.8746 151.898 39.2456 -1077.17 GPRESSAVG: 3736600 902.992 -43.6596 126.492 -19.7515 227.18 45.5893 164.157 30.2991 -1089.46 ENERGY: 3736600 6372.4179 12247.5383 5001.2319 233.6047 -113243.4781 1118.6481 1.8215 0.0000 35097.0032 -53171.2127 307.4981 -88268.2159 -52981.6307 308.2451 -12410.3904 -112.8292 455498.2418 14.6039 13.5707 SMD 3736700 -12.1395 -6.71516 -32.0338 0 -0 15.5779 PRESSURE: 3736700 -10662.6 103.059 51.3018 103.059 -12132.3 95.8492 61.3406 69.6903 -13581.4 GPRESSURE: 3736700 1315.79 136.145 278.061 -70.7645 416.138 -49.093 181.878 -206.93 -1162.02 PRESSAVG: 3736700 826.862 -4.57564 26.1527 -4.57564 312.773 9.75163 37.3846 -7.36362 -1181.52 GPRESSAVG: 3736700 832.061 1.89771 25.4788 -6.86573 297.37 18.161 32.8403 -7.88692 -1175 ENERGY: 3736700 6383.3705 12221.4855 5013.9088 242.5632 -113508.7241 1280.5830 2.2793 0.0000 35311.3418 -53053.1920 309.3760 -88364.5338 -52873.5837 309.9807 -12125.4255 189.9720 455469.9946 -13.9603 -15.1884 SMD 3736800 -12.4692 -6.52421 -31.7738 0 0 -75.1068 PRESSURE: 3736800 -10566.6 128.275 39.9 128.275 -11259.1 119.333 60.5769 94.6848 -13405.9 GPRESSURE: 3736800 1209.26 -53.1185 229.925 114.293 906.616 -61.2819 130.965 -84.5482 -1021.51 PRESSAVG: 3736800 860.794 -62.9576 -7.96186 -62.9576 329.874 -72.4476 8.2818 -100.208 -1233.09 GPRESSAVG: 3736800 853.477 -60.7996 -6.24157 -66.8286 329.981 -83.3502 3.43945 -89.9534 -1230.41 ENERGY: 3736800 6345.3992 12262.5993 4999.9421 270.7745 -113475.7199 1275.5024 3.3850 0.0000 35232.2139 -53085.9035 308.6827 -88318.1174 -52907.3743 309.1845 -11743.8674 364.7911 455478.8942 -14.1406 -15.6504 SMD 3736900 -12.8472 -5.85951 -31.6033 0 0 -134.672 PRESSURE: 3736900 -11227.2 -124.949 104.244 -124.949 -11916.6 -124.039 121.191 -141.055 -13567.8 GPRESSURE: 3736900 694.67 -142.561 -21.6721 -18.7143 135.347 -138.307 94.3514 -188.828 -1545.31 PRESSAVG: 3736900 891.894 -93.1222 44.9179 -93.1222 398.849 -71.8427 63.3623 -91.3516 -1318.98 GPRESSAVG: 3736900 892.948 -88.476 38.1719 -105.212 404.209 -63.7103 68.8725 -97.1832 -1329.32 ENERGY: 3736900 6347.1354 12280.9870 4998.0134 239.5800 -113532.1945 1127.7109 1.8182 0.0000 35441.7936 -53095.1559 310.5190 -88536.9495 -52906.2531 309.0311 -12237.2028 -238.4297 456706.2743 -9.4106 -10.7200 SMD 3737000 -12.5569 -5.95976 -31.572 0 0 -145.911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3737000 -11086.1 146.202 538.885 146.202 -11981.1 -91.5328 556.325 -118.429 -13672.1 GPRESSURE: 3737000 631.886 6.22067 399.415 -13.4174 99.206 -44.4161 404.803 -61.0481 -1476.04 PRESSAVG: 3737000 861.039 24.7741 83.5825 24.7741 397.177 -33.3353 101.378 -55.7459 -1256.36 GPRESSAVG: 3737000 863.987 16.3409 84.7924 30.9148 395.195 -37.9691 98.9194 -50.4409 -1243.81 TIMING: 3737000 CPU: 56875.1, 0.0230462/step Wall: 56875.1, 0.0230462/step, 22.5468 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3737000 6393.9358 12165.6706 4965.3183 264.1056 -113333.9750 1166.5290 3.3749 0.0000 35209.3424 -53165.6983 308.4824 -88375.0407 -52972.3924 309.0673 -12246.4372 -248.3148 457170.5973 0.6184 5.1235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3737000 WRITING COORDINATES TO DCD FILE AT STEP 3737000 WRITING COORDINATES TO RESTART FILE AT STEP 3737000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3737000 FINISHED WRITING RESTART VELOCITIES SMD 3737100 -12.8289 -6.16845 -31.4515 0 0 -188.121 PRESSURE: 3737100 -11116.2 340.203 279.292 340.203 -12398.9 -44.9214 297.608 -77.3775 -13849.3 GPRESSURE: 3737100 875.968 183.489 153.804 95.2877 178.743 -156.395 205.206 -98.6483 -1608.69 PRESSAVG: 3737100 882.15 -6.51189 209.86 -6.51189 310.219 -72.2385 227.897 -103.104 -1274.22 GPRESSAVG: 3737100 888.819 -6.92158 218.266 -11.5912 321.998 -81.498 220.231 -100.085 -1282.71 ENERGY: 3737100 6377.7725 12220.3884 4984.7509 237.9211 -113448.3304 1360.9441 3.7811 0.0000 35030.8898 -53231.8824 306.9189 -88262.7722 -53042.2455 308.3458 -12454.7921 -184.6585 456086.4643 -27.2835 -23.9632 SMD 3737200 -12.9499 -6.04265 -31.1982 0 0 -276.473 PRESSURE: 3737200 -10863.1 259.768 308.779 259.768 -12054.6 -106.984 327.868 -119.921 -13113.3 GPRESSURE: 3737200 1077.03 42.9297 356.353 83.4163 357.302 36.6777 124.826 -123.147 -798.749 PRESSAVG: 3737200 864.791 50.3386 109.449 50.3386 241.844 -46.2694 130.156 -68.745 -1176.64 GPRESSAVG: 3737200 857.418 51.0982 106.471 49.5187 232.929 -33.9054 122.686 -83.9793 -1180.86 ENERGY: 3737200 6365.3885 12123.1835 5085.0660 273.7754 -113326.5016 1235.8509 2.3673 0.0000 34953.4823 -53287.3877 306.2407 -88240.8700 -53104.9702 307.7420 -12010.3388 211.8623 456270.1845 -23.3361 -30.1710 SMD 3737300 -12.9351 -5.93972 -31.8226 0 0 -59.8946 PRESSURE: 3737300 -11423.7 175.471 -83.1361 175.471 -12063.9 162.946 -72.6704 138.69 -13416.8 GPRESSURE: 3737300 860.423 -2.49776 90.5129 -207.776 426.226 -107.554 23.6738 -158.116 -1168.61 PRESSAVG: 3737300 868.514 75.6815 76.2486 75.6815 272.92 -1.13178 91.9893 -15.5689 -1192.77 GPRESSAVG: 3737300 865.585 77.3413 72.8042 75.5722 274.69 -6.31467 103.558 -8.76122 -1180.24 ENERGY: 3737300 6483.6053 12134.2821 5014.3430 261.5799 -113776.9818 1388.5154 2.0299 0.0000 35292.0552 -53200.5711 309.2070 -88492.6263 -53019.1032 308.1109 -12301.4502 39.3464 455513.7506 -17.1116 -13.3227 SMD 3737400 -12.7038 -6.40999 -32.1146 0 -0 41.1892 PRESSURE: 3737400 -11538.3 713.475 133.832 713.475 -12822.6 233.464 139.437 206.605 -13398.5 GPRESSURE: 3737400 703.489 209.751 37.7553 186.847 -44.25 20.8763 -103.815 -23.7049 -1435.27 PRESSAVG: 3737400 834.949 63.9208 130.629 63.9208 220.943 -56.9779 139.999 -81.9207 -1028.63 GPRESSAVG: 3737400 837.786 61.7035 125.387 69.0298 219.995 -52.7341 137.541 -81.804 -1039.47 ENERGY: 3737400 6361.7002 12220.0050 5027.5460 250.5050 -113539.9493 1203.6108 2.6922 0.0000 35223.1406 -53250.7494 308.6033 -88473.8900 -53069.2285 309.0331 -12586.5004 -258.6774 455281.6381 9.0875 6.1044 SMD 3737500 -12.37 -6.56584 -32.0535 0 -0 19.6278 PRESSURE: 3737500 -11124.5 475.397 138.475 475.397 -11880.3 -278.834 140.515 -311.265 -13052.1 GPRESSURE: 3737500 1084.27 223.47 178.782 -7.17867 618.864 -239.71 -64.6395 -174.248 -955.431 PRESSAVG: 3737500 814.73 122.577 17.154 122.577 246.097 2.94328 19.6474 -25.6438 -1040.79 GPRESSAVG: 3737500 821.057 120.928 23.2808 119.579 246.839 1.42079 25.6392 -26.8055 -1049.65 ENERGY: 3737500 6313.8453 12228.9589 4983.6799 248.4278 -113560.2362 1237.7878 2.4586 0.0000 35391.1716 -53153.9062 310.0754 -88545.0778 -52964.7739 309.3252 -12018.9363 249.2341 455536.7935 6.6779 6.0827 SMD 3737600 -12.6597 -6.42618 -32.3131 0 -0 109.478 PRESSURE: 3737600 -11568.3 118.444 -211.228 118.444 -12184.3 117.225 -207.485 98.8931 -13077.1 GPRESSURE: 3737600 459.266 -151.654 -81.5717 0.585936 -25.9643 158.479 -162.186 -27.2403 -1073.57 PRESSAVG: 3737600 759.256 -40.5334 -51.4027 -40.5334 258.288 -25.7857 -45.8872 -51.4435 -990.2 GPRESSAVG: 3737600 756.355 -38.7808 -44.3939 -38.0166 251.84 -30.736 -46.9998 -44.6588 -984.862 ENERGY: 3737600 6384.2114 12253.0460 4985.0243 239.5565 -113614.1679 1246.6503 1.6773 0.0000 35307.7016 -53196.3006 309.3441 -88504.0022 -53008.0442 308.7778 -12276.5928 -213.4217 455521.1317 9.1147 7.7780 SMD 3737700 -12.4487 -6.18549 -31.6826 0 0 -109.902 PRESSURE: 3737700 -11171.2 -164.737 -446.446 -164.737 -11750.7 -166.959 -433.345 -190.133 -12870 GPRESSURE: 3737700 1006 -193.473 -267.191 -333.925 448.023 -162.153 -275.835 -307.758 -692.221 PRESSAVG: 3737700 752.602 -40.7735 -6.80434 -40.7735 267.218 -25.8473 2.38045 -44.401 -1080.05 GPRESSAVG: 3737700 748.749 -46.4149 -12.4991 -28.246 266.761 -24.7142 -0.493269 -46.9047 -1072.68 ENERGY: 3737700 6336.3372 12315.9639 5088.9517 250.2504 -113562.6067 1204.1516 2.0175 0.0000 35213.6544 -53151.2799 308.5201 -88364.9343 -52956.6012 308.7775 -11930.6669 253.9334 455608.7643 -20.0770 -19.0557 SMD 3737800 -12.6441 -6.33367 -31.5107 0 0 -169.978 PRESSURE: 3737800 -11911.7 165.748 76.1868 165.748 -11769.7 237.494 91.8921 208.53 -13127.3 GPRESSURE: 3737800 644.784 37.4272 329.028 90.6105 554.465 231.737 385.34 76.8622 -1151.94 PRESSAVG: 3737800 706.349 25.4633 48.3732 25.4633 236.156 55.7276 64.3565 30.172 -944.254 GPRESSAVG: 3737800 711.468 39.0303 53.0439 20.754 236.661 58.5163 61.7815 18.9685 -944.793 ENERGY: 3737800 6346.1551 12298.6164 5000.9948 266.5527 -113652.6741 1279.0088 3.4260 0.0000 35290.6457 -53167.2747 309.1947 -88457.9204 -52979.7142 308.5522 -12269.5864 15.7694 455613.0763 -0.5830 1.1118 SMD 3737900 -12.6313 -6.21829 -31.4794 0 0 -181.193 PRESSURE: 3737900 -11195.6 64.0916 -295.437 64.0916 -11607.1 -216.016 -285.156 -242.117 -13004.3 GPRESSURE: 3737900 1153.79 39.0044 -97.6821 -142.783 651.974 114.495 -97.8587 -111.485 -1004.71 PRESSAVG: 3737900 801.861 10.3058 -91.7964 10.3058 269.266 53.681 -77.4629 24.238 -1111.32 GPRESSAVG: 3737900 798.406 7.36304 -92.1877 -0.684572 271.264 47.3612 -69.1598 33.2372 -1118.23 ENERGY: 3737900 6490.9860 12244.1443 5086.4790 232.6051 -113562.3418 1281.5692 3.8474 0.0000 35094.4952 -53128.2156 307.4761 -88222.7108 -52946.2837 309.1419 -11935.6887 267.0196 455492.9322 -13.3975 -16.1875 SMD 3738000 -12.7178 -6.38865 -31.5103 0 0 -170.81 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3738000 -11082 2.24856 -303.429 2.24856 -12100.3 147.306 -288.777 123.381 -12731.3 GPRESSURE: 3738000 1114.58 184.041 -241.588 -56.9318 293.332 27.1016 -121.323 140.843 -570.295 PRESSAVG: 3738000 841.19 -95.934 -20.0407 -95.934 287.929 80.774 -7.16803 58.172 -1123.22 GPRESSAVG: 3738000 838.402 -101.622 -27.0157 -87.6599 288.637 83.0453 -14.764 55.7422 -1114.93 TIMING: 3738000 CPU: 56898.1, 0.0229794/step Wall: 56898.1, 0.0229794/step, 22.4751 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3738000 6329.1373 12406.2452 4985.7113 251.1286 -113395.5021 1291.3706 3.9889 0.0000 35033.5619 -53094.3581 306.9423 -88127.9201 -52906.8065 309.2335 -11971.2056 279.2052 456248.4345 1.9678 4.0371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3738000 WRITING COORDINATES TO DCD FILE AT STEP 3738000 WRITING COORDINATES TO RESTART FILE AT STEP 3738000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3738000 FINISHED WRITING RESTART VELOCITIES SMD 3738100 -12.7236 -6.44023 -31.6476 0 0 -123.466 PRESSURE: 3738100 -12333.1 -223.413 -173.209 -223.413 -12748.3 18.9835 -158.682 -3.14497 -13977.1 GPRESSURE: 3738100 -106.637 39.1404 -232.047 -354.847 -495.091 -62.7043 -150.32 93.7364 -1940.08 PRESSAVG: 3738100 815.524 -77.8093 -140.991 -77.8093 183.316 21.0731 -125.796 -2.20304 -962.133 GPRESSAVG: 3738100 820.921 -61.2508 -139.903 -85.6993 179.416 20.6684 -119.106 -1.83485 -961.951 ENERGY: 3738100 6259.2297 12337.5474 5001.1201 260.6395 -112773.9642 742.8772 3.0222 0.0000 34985.0458 -53184.4822 306.5172 -88169.5280 -52991.5950 308.1115 -13019.5117 -847.2700 457653.7158 12.2355 12.7953 SMD 3738200 -12.497 -6.57188 -31.515 0 0 -169.867 PRESSURE: 3738200 -11336.6 119.767 58.2961 119.767 -12026.7 -74.8388 65.6404 -93.5557 -12642.2 GPRESSURE: 3738200 881.682 64.7709 57.5682 -14.6797 516.933 -162.221 85.9737 -55.0438 -547.533 PRESSAVG: 3738200 834.189 -42.346 -3.43681 -42.346 283.836 -59.3711 7.49514 -81.8315 -1060.27 GPRESSAVG: 3738200 829.982 -43.7629 -4.27015 -38.1158 285.757 -54.0365 6.04883 -74.5776 -1058.98 ENERGY: 3738200 6486.8334 12292.9746 4984.8221 230.4340 -113399.6071 1175.5125 2.8933 0.0000 34915.8690 -53310.2683 305.9111 -88226.1372 -53133.7900 307.4482 -12001.8012 283.6940 455149.2057 19.2510 18.9211 SMD 3738300 -12.5977 -6.7911 -31.6376 0 0 -127.65 PRESSURE: 3738300 -11050.6 -123.522 -13.7518 -123.522 -11835.4 187.181 -3.24077 166.062 -12774.1 GPRESSURE: 3738300 1211.05 -195.869 228.903 -125.517 613.293 74.6749 -84.7365 262.359 -481.157 PRESSAVG: 3738300 889.122 -90.9881 126.843 -90.9881 240.88 -112.365 136.902 -130.607 -1186.77 GPRESSAVG: 3738300 885.988 -98.0846 133.53 -97.3986 244.546 -118.012 136.135 -139.738 -1188.43 ENERGY: 3738300 6369.9698 12234.9736 4998.7642 268.7586 -113657.2745 1345.9689 2.2275 0.0000 35022.7986 -53413.8133 306.8480 -88436.6119 -53228.5901 307.1023 -11886.6991 447.7292 454133.7550 -18.9216 -19.2995 SMD 3738400 -12.339 -6.74336 -31.6661 0 0 -118.09 PRESSURE: 3738400 -10895.5 164.601 -373.009 164.601 -11353.8 -8.4406 -364.132 -20.1082 -13211.2 GPRESSURE: 3738400 1179.48 201.825 -337.969 34.9622 969.973 102.903 -307.654 65.7735 -819.454 PRESSAVG: 3738400 868.791 -2.38817 -67.3283 -2.38817 290.382 81.2305 -57.0349 61.4314 -1224 GPRESSAVG: 3738400 866.491 -4.09759 -81.3708 0.792769 287.515 83.4113 -58.6943 75.12 -1220.6 ENERGY: 3738400 6386.7346 12113.7391 5029.1604 260.2494 -113770.6372 1349.0855 1.4289 0.0000 35331.4262 -53298.8131 309.5520 -88630.2394 -53119.4360 308.8828 -11820.1540 443.3328 453866.7631 -21.6106 -22.1986 SMD 3738500 -12.5547 -6.40747 -31.5072 0 0 -173.618 PRESSURE: 3738500 -11661.1 148.614 243.709 148.614 -11855.1 119.289 258.683 116.138 -13441.9 GPRESSURE: 3738500 521.138 -98.5187 267.941 -22.8944 166.881 368.939 133.561 200.011 -1329.68 PRESSAVG: 3738500 910.361 -0.152688 44.3437 -0.152688 367.185 132.102 57.7972 124.498 -1176.78 GPRESSAVG: 3738500 915.484 -2.16237 57.3367 -5.03644 369.992 130.542 52.5647 124.627 -1177.91 ENERGY: 3738500 6444.6403 12227.0638 4974.7348 237.7431 -113415.3300 1076.8668 1.9663 0.0000 35131.8985 -53320.4165 307.8038 -88452.3150 -53135.6155 308.6736 -12319.3882 -213.8861 455968.8732 33.5875 35.8554 SMD 3738600 -12.5704 -6.28361 -31.6304 0 0 -131.191 PRESSURE: 3738600 -11437 -72.5622 -142.56 -72.5622 -11610.2 -0.905899 -131.844 -2.52701 -13923.5 GPRESSURE: 3738600 888.773 -155.765 -63.0486 -231.66 286.818 89.1834 -41.4271 -20.2279 -1440.78 PRESSAVG: 3738600 737.849 -50.7468 39.1334 -50.7468 314.002 97.4023 52.1217 94.7326 -1145.71 GPRESSAVG: 3738600 747.108 -59.5168 31.43 -40.9743 310.026 106.264 53.7858 72.9363 -1140.95 ENERGY: 3738600 6303.2891 12281.2946 4965.7243 223.0922 -113460.3666 1208.2096 2.3030 0.0000 35089.4682 -53386.9854 307.4321 -88476.4537 -53198.1629 309.1072 -12323.5807 -88.3949 455713.1315 -31.2874 -27.9387 SMD 3738700 -12.7183 -6.87298 -32.0354 0 -0 9.18315 PRESSURE: 3738700 -10827 9.21483 106.228 9.21483 -11837.3 87.9911 111.333 78.5565 -12666.8 GPRESSURE: 3738700 1439.51 -83.2584 233.881 -76.3895 600.735 305.605 125.83 92.4225 -441.045 PRESSAVG: 3738700 787.922 -32.8472 28.5553 -32.8472 283.804 39.6907 34.1072 34.1988 -1097.98 GPRESSAVG: 3738700 773.462 -25.4262 31.5914 -34.5694 291.972 33.5136 44.7277 31.7412 -1108.47 ENERGY: 3738700 6327.8482 12267.1782 4955.9603 243.2728 -113551.8976 1310.7566 1.7138 0.0000 35225.1547 -53220.0129 308.6209 -88445.1676 -53034.2994 307.5982 -11777.0487 533.0669 455705.6850 -8.7504 -14.3456 SMD 3738800 -12.1225 -6.70107 -32.3926 0 -0 132.927 PRESSURE: 3738800 -11897 306.949 -180.867 306.949 -12036.6 -45.1026 -174.397 -61.3127 -13802.8 GPRESSURE: 3738800 483.327 153.318 -156.963 227.65 108.587 70.0243 4.71858 31.7601 -1911.59 PRESSAVG: 3738800 861.807 5.27054 89.0738 5.27054 239.728 55.2075 94.3997 45.3223 -1113.65 GPRESSAVG: 3738800 863.92 9.79276 87.8013 2.64708 237.565 52.876 93.1855 55.8989 -1116.46 ENERGY: 3738800 6451.7492 12387.5882 5010.9058 257.4324 -113420.7853 1111.7345 1.3778 0.0000 34974.0336 -53225.9638 306.4207 -88199.9973 -53043.0044 308.7881 -12578.8225 -439.8928 456675.7936 -4.0372 -4.9916 SMD 3738900 -12.1361 -6.68934 -32.3958 0 -0 133.663 PRESSURE: 3738900 -11278.9 -131.307 148.631 -131.307 -12247.3 141.697 160.31 119.666 -13034.1 GPRESSURE: 3738900 1141.82 -122.818 115.584 -48.1779 230.131 87.0553 278.491 79.3086 -854.437 PRESSAVG: 3738900 868.071 0.339499 110.786 0.339499 298.696 76.1286 121.477 54.9482 -1078.15 GPRESSAVG: 3738900 862.23 -5.63312 113.971 0.60516 301.42 74.5169 118.309 51.6452 -1078.25 ENERGY: 3738900 6410.0606 12249.6172 4965.6972 264.1771 -113839.4848 1448.5671 2.0506 0.0000 35171.7413 -53327.5736 308.1529 -88499.3149 -53145.3373 308.5375 -12186.7899 172.5036 454540.4932 29.5373 28.4665 SMD 3739000 -12.0918 -6.46897 -32.1284 0 -0 40.4261 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3739000 -12106 -207.457 298.485 -207.457 -12639.6 49.9078 305.005 31.0606 -13879.4 GPRESSURE: 3739000 165.837 -77.3417 125.873 -98.5025 -363.685 -79.0103 180.928 -15.4574 -1691.03 PRESSAVG: 3739000 868.696 -131.396 136.006 -131.396 283.78 44.7242 144.109 27.882 -1131.58 GPRESSAVG: 3739000 867.963 -119.208 126.784 -128.973 273.29 49.3318 129.423 33.3682 -1126.53 TIMING: 3739000 CPU: 56921, 0.0229334/step Wall: 56921, 0.0229334/step, 22.4237 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3739000 6393.4207 12227.4810 4981.4728 241.1428 -113498.3520 1080.1758 1.8301 0.0000 35230.6526 -53342.1759 308.6691 -88572.8286 -53154.3539 308.3293 -12875.0055 -629.6270 455804.5771 6.9641 4.9069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3739000 WRITING COORDINATES TO DCD FILE AT STEP 3739000 WRITING COORDINATES TO RESTART FILE AT STEP 3739000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3739000 FINISHED WRITING RESTART VELOCITIES SMD 3739100 -12.4439 -5.88379 -31.8875 0 0 -43.6144 PRESSURE: 3739100 -11140 -56.5702 157.76 -56.5702 -11897 142.703 160.083 121.431 -13184.7 GPRESSURE: 3739100 818.514 -114.998 126.184 -10.0189 169.475 -43.0057 15.2933 -24.3131 -1046.46 PRESSAVG: 3739100 713.314 -56.8405 123.567 -56.8405 399.783 119.005 129.349 100.916 -1209.86 GPRESSAVG: 3739100 712.695 -66.2235 129.123 -53.4129 400.312 113.167 141.076 95.2788 -1208.93 ENERGY: 3739100 6373.9881 12246.1238 5057.1072 247.0116 -113775.4502 1207.0590 1.2439 0.0000 35276.7884 -53366.1282 309.0733 -88642.9166 -53181.8493 309.4013 -12073.9209 -19.4913 453382.5014 -32.2542 -31.9743 SMD 3739200 -12.8937 -5.76047 -31.3438 0 0 -232.83 PRESSURE: 3739200 -11961.9 -349.674 82.3464 -349.674 -11661.6 -169.59 87.964 -190.954 -12770.4 GPRESSURE: 3739200 310.783 -37.0325 -45.2166 -162.456 368.621 -102.295 -207.243 -69.5322 -802.174 PRESSAVG: 3739200 759.531 -104.8 32.2104 -104.8 366.373 32.1523 34.4404 13.2322 -1098.66 GPRESSAVG: 3739200 763.716 -99.6276 39.7386 -98.187 370.588 34.0658 20.953 33.4328 -1100.51 ENERGY: 3739200 6387.7974 12308.6266 5100.8029 280.3660 -113567.9990 1020.8801 1.4781 0.0000 35152.1406 -53315.9073 307.9812 -88468.0479 -53127.6825 308.4790 -12131.3013 -40.9231 454239.5434 9.0806 11.2649 LDB: ============= START OF LOAD BALANCING ============== 56933.2 LDB: ============== END OF LOAD BALANCING =============== 56933.2 SMD 3739300 -13.0085 -5.59877 -30.9277 0 0 -377.718 PRESSURE: 3739300 -11895 -363.119 406.328 -363.119 -11423.7 445.153 412.98 427.322 -12714.9 GPRESSURE: 3739300 801.095 -184.342 323.85 -73.9475 719.779 193.293 348.874 328.773 -536.052 PRESSAVG: 3739300 640.011 -165.418 124.992 -165.418 423.996 58.654 129.804 35.4516 -1179.01 GPRESSAVG: 3739300 652.34 -155.539 119.543 -173.956 424.464 53.7066 140.241 30.5602 -1175.7 ENERGY: 3739300 6387.0270 12360.5798 4972.9390 238.9941 -113635.8682 1168.4703 1.0784 0.0000 35223.8662 -53282.9135 308.6096 -88506.7797 -53096.6232 309.5427 -12011.2093 328.2737 453944.3879 -38.3332 -32.9643 LDB: ============= START OF LOAD BALANCING ============== 56935.5 LDB: TIME 56935.5 LOAD: AVG 1.50758 MAX 1.54516 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22522 LDB: TIME 56935.5 LOAD: AVG 1.50758 MAX 1.54516 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22522 LDB: ============== END OF LOAD BALANCING =============== 56935.5 SMD 3739400 -12.7278 -5.60578 -31.2519 0 0 -265.432 PRESSURE: 3739400 -11017.1 -170.083 200.376 -170.083 -11840.3 -57.7804 210.753 -71.882 -12925.6 GPRESSURE: 3739400 1060.39 -157.359 147.62 -157.699 388.678 44.2463 166.448 94.5582 -767.368 PRESSAVG: 3739400 694.312 -47.7334 80.0856 -47.7334 414.396 -21.1813 88.0453 -40.6115 -1092.88 GPRESSAVG: 3739400 690.426 -49.0269 80.4176 -53.5104 409.761 -8.64066 98.0322 -51.8855 -1092.97 ENERGY: 3739400 6325.2536 12254.1127 5084.1860 256.0776 -113403.2550 1100.7873 1.1411 0.0000 35065.3087 -53316.3879 307.2204 -88381.6966 -53128.2252 308.4422 -11927.6920 227.2319 454859.3678 5.2757 2.4068 SMD 3739500 -12.7241 -6.13893 -32.0845 0 -0 23.464 PRESSURE: 3739500 -12176.5 -53.9071 19.8929 -53.9071 -12718.9 94.5823 34.3142 83.7165 -13531.4 GPRESSURE: 3739500 -42.0273 48.0777 147.129 65.866 -70.8552 -7.33395 168.355 19.8792 -1438.45 PRESSAVG: 3739500 850.702 -65.578 139.207 -65.578 321.745 -29.9895 151.647 -41.9557 -1163.4 GPRESSAVG: 3739500 843.017 -79.04 137.481 -60.1129 327.148 -30.8776 154.823 -43.2219 -1166.3 ENERGY: 3739500 6403.0381 12297.1731 5005.6051 282.2209 -113107.6899 775.8677 1.1314 0.0000 35040.8921 -53301.7616 307.0065 -88342.6536 -53112.9863 308.6033 -12808.9285 -517.1101 455371.6267 3.0150 1.2880 SMD 3739600 -12.6413 -6.41674 -31.9477 0 0 -24.4123 PRESSURE: 3739600 -11648.8 -47.539 0.428058 -47.539 -12049 -41.354 4.79892 -53.7858 -13534.5 GPRESSURE: 3739600 540.585 126.333 -54.4037 47.4668 310.307 -32.9272 30.554 37.1085 -1341.84 PRESSAVG: 3739600 656.876 5.65715 195.214 5.65715 363.107 16.2652 203.697 7.05471 -1042.28 GPRESSAVG: 3739600 658.024 2.03071 196.149 5.25359 358.857 16.4583 201.339 16.316 -1043.66 ENERGY: 3739600 6365.4052 12338.9338 4968.7757 241.7546 -113248.5939 1006.1910 0.4406 0.0000 35012.8023 -53314.2906 306.7604 -88327.0929 -53126.2444 308.1088 -12410.7711 -163.6479 454944.1647 -7.4336 -8.9251 SMD 3739700 -12.7712 -6.26514 -31.6904 0 0 -114.17 PRESSURE: 3739700 -11655.4 38.8567 422.52 38.8567 -11726.3 170.046 427.733 155.566 -13082.9 GPRESSURE: 3739700 757.076 2.80591 264.611 -37.8012 368.587 160.638 232.883 40.8877 -964.084 PRESSAVG: 3739700 756.751 5.00999 152.879 5.00999 449.137 33.7989 158.199 18.1087 -1073.37 GPRESSAVG: 3739700 753.859 14.8251 155.606 -1.5816 444.333 26.8949 141.271 9.12484 -1073.94 ENERGY: 3739700 6250.4927 12182.0948 4979.5272 251.8814 -113324.2881 1056.8039 0.4325 0.0000 35275.8850 -53327.1706 309.0654 -88603.0556 -53143.1621 308.4399 -12154.8314 53.8600 454234.4372 44.1710 41.4181 SMD 3739800 -12.7626 -6.01597 -31.6786 0 0 -118.614 PRESSURE: 3739800 -11925.2 142.432 280.07 142.432 -11422.2 -9.59717 289.125 -23.8498 -13158.6 GPRESSURE: 3739800 638.281 -17.8442 208.293 -26.7034 541.225 -128.128 424.739 -69.6528 -738.878 PRESSAVG: 3739800 413.918 54.6092 167.031 54.6092 441.917 24.0341 174.924 12.522 -997.274 GPRESSAVG: 3739800 422.927 46.5033 161.026 59.0715 442.695 33.6697 189.608 12.2457 -997.532 ENERGY: 3739800 6365.0583 12190.7691 5029.5005 227.8203 -113633.6071 1318.6453 0.5973 0.0000 35116.9895 -53384.2268 307.6732 -88501.2163 -53199.6522 307.7493 -12168.6906 146.8761 454555.7152 -47.1461 -43.9699 SMD 3739900 -12.6677 -5.87115 -31.638 0 0 -133.05 PRESSURE: 3739900 -11929.3 -117.711 256.102 -117.711 -11144.7 -115.03 269.675 -127.114 -13406.1 GPRESSURE: 3739900 336.726 98.287 290.753 -77.2629 675.065 -306.092 188.175 -133.345 -1115.03 PRESSAVG: 3739900 537.351 -110.081 103.96 -110.081 565.478 -0.172772 116.64 -17.0478 -1068.58 GPRESSAVG: 3739900 535.205 -115.054 109.237 -114.487 566.995 -3.61526 113.583 -6.17148 -1059.07 ENERGY: 3739900 6328.8248 12155.3737 5027.4671 234.8935 -113744.4484 1248.2939 1.0567 0.0000 35292.9038 -53455.6347 309.2145 -88748.5385 -53264.6695 308.1418 -12160.0400 -34.4119 454718.1945 11.4175 14.3762 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3740000 -12.672 -5.85383 -31.7128 0 0 -107.4 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3740000 -11972.8 -173.709 115.96 -173.709 -11833 -88.0115 124.429 -102.333 -13079.4 GPRESSURE: 3740000 405.253 -123.404 2.35566 -22.9402 362.358 -309.424 86.3327 -111.987 -1150.96 PRESSAVG: 3740000 570.25 -18.3258 -24.4699 -18.3258 431.624 23.8611 -14.7476 12.4315 -1087.7 GPRESSAVG: 3740000 572.204 -5.66792 -20.938 -17.9236 434.048 16.9019 -18.7899 20.1946 -1092.02 TIMING: 3740000 CPU: 56943.9, 0.0228761/step Wall: 56943.9, 0.0228761/step, 22.3614 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740000 6342.3710 12226.0205 5008.9169 229.0526 -113807.4634 1441.6162 1.0309 0.0000 35069.4261 -53489.0293 307.2565 -88558.4554 -53308.4192 308.0123 -12295.0942 -127.7820 454564.2005 -28.6086 -28.5890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3740000 WRITING COORDINATES TO DCD FILE AT STEP 3740000 WRITING COORDINATES TO RESTART FILE AT STEP 3740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3740000 FINISHED WRITING RESTART VELOCITIES SMD 3740100 -12.8163 -5.64775 -31.9299 0 0 -32.3551 PRESSURE: 3740100 -11894.5 -147.274 -82.4369 -147.274 -12371.5 -22.0893 -71.8101 -32.7038 -12746.8 GPRESSURE: 3740100 500.138 -204.125 47.4324 -234.603 127.241 0.224487 -6.17634 148.966 -770.524 PRESSAVG: 3740100 559.272 -76.6209 167.881 -76.6209 389.286 40.1739 178.399 29.3472 -1002.15 GPRESSAVG: 3740100 563.078 -74.9877 155.083 -78.6791 396.522 42.9366 185.001 7.859 -1006.52 ENERGY: 3740100 6310.0878 12346.0594 4999.2309 259.7422 -113515.5947 1219.9823 1.1989 0.0000 34983.3915 -53395.9017 306.5027 -88379.2932 -53209.9116 307.6869 -12337.5951 -47.7149 455724.2236 -17.8629 -15.6401 SMD 3740200 -12.585 -5.74697 -31.7526 0 0 -94.2724 PRESSURE: 3740200 -11291.1 201.393 66.3119 201.393 -11477.8 9.26378 83.3846 -7.64221 -12559.1 GPRESSURE: 3740200 1064.71 13.6553 130.917 201.365 600.983 -85.775 162.742 42.8039 -612.846 PRESSAVG: 3740200 553.703 -118.463 -70.7563 -118.463 369.748 12.5974 -54.0953 -3.38737 -882.609 GPRESSAVG: 3740200 541.673 -126.112 -60.9156 -114.548 358.559 -8.96629 -46.0662 14.7027 -871.294 ENERGY: 3740200 6327.2210 12201.9902 4979.2923 245.3403 -113719.3994 1420.5400 3.0650 0.0000 35259.2622 -53282.6885 308.9197 -88541.9507 -53094.7936 308.0260 -11776.0016 350.9505 455736.3197 13.6142 9.6460 SMD 3740300 -13.0024 -5.82952 -31.8809 0 0 -50.0691 PRESSURE: 3740300 -11965.6 -176.315 142.713 -176.315 -12130.7 42.7015 154.173 34.0136 -13399.3 GPRESSURE: 3740300 462.856 4.19311 152.996 8.4534 10.0952 -43.7766 37.2019 -239.448 -1056.2 PRESSAVG: 3740300 706.128 -48.6895 79.3578 -48.6895 292.656 67.4133 93.5686 53.5071 -991.906 GPRESSAVG: 3740300 712.829 -42.6099 85.3828 -40.4313 292.98 75.2531 84.0466 46.6614 -994.768 ENERGY: 3740300 6389.0729 12247.9554 4984.3368 241.0020 -113490.8622 1068.5313 2.3394 0.0000 35334.3729 -53223.2515 309.5778 -88557.6244 -53036.7423 309.6029 -12498.5298 -194.4178 456234.1308 2.2925 3.6804 SMD 3740400 -13.0102 -5.32473 -31.2491 0 0 -269.905 PRESSURE: 3740400 -11149.5 -6.85244 223.448 -6.85244 -11383.9 26.549 239.702 18.2735 -13286.1 GPRESSURE: 3740400 1252.08 -59.3696 212.844 62.5869 714.019 -67.9782 88.8409 40.457 -614.67 PRESSAVG: 3740400 744.138 24.7365 100.11 24.7365 360.368 226.447 115.021 220.239 -1144.74 GPRESSAVG: 3740400 742.664 17.9865 89.4851 23.6181 360.569 237.818 117.122 214.398 -1143.45 ENERGY: 3740400 6314.9632 12270.2621 4980.4537 249.9310 -113735.4640 1343.2300 2.4807 0.0000 35317.1459 -53256.9975 309.4269 -88574.1434 -53063.2079 308.2199 -11939.8398 450.4758 454597.3426 -13.4109 -13.4043 SMD 3740500 -12.5696 -5.91286 -31.8014 0 0 -78.3684 PRESSURE: 3740500 -11624.7 -105.332 65.1691 -105.332 -12283.8 145.753 83.2178 138.25 -13996.2 GPRESSURE: 3740500 408.957 14.5712 6.49769 64.6107 -205.316 -73.7915 108.338 27.455 -1869.45 PRESSAVG: 3740500 791.66 33.7689 -9.28721 33.7689 362.972 165.306 7.29118 159.427 -1051.88 GPRESSAVG: 3740500 784.454 33.845 -8.56943 29.6121 370.832 160.33 4.85086 170.848 -1052.85 ENERGY: 3740500 6353.2771 12336.6426 4997.9918 255.1537 -113263.9230 866.9003 2.3626 0.0000 35229.1131 -53222.4818 308.6556 -88451.5949 -53041.3784 308.3576 -12634.9201 -555.2694 456107.0393 34.2518 34.1460 SMD 3740600 -12.4914 -6.24626 -32.1145 0 -0 30.0329 PRESSURE: 3740600 -11394.3 -260.212 272.327 -260.212 -12086 -8.43393 284.643 -20.3614 -13140.1 GPRESSURE: 3740600 892.695 -129.569 289.887 -204.892 207.759 -64.9246 311.7 13.4198 -676.033 PRESSAVG: 3740600 770.134 7.60278 -1.13319 7.60278 304.997 107.244 12.5815 96.0161 -1128.51 GPRESSAVG: 3740600 776.156 18.6251 0.322394 4.74179 302.151 106.896 16.5878 84.3943 -1131.34 ENERGY: 3740600 6324.8886 12377.0534 4984.4378 246.6624 -113703.0339 1325.5856 2.4421 0.0000 35181.8312 -53260.1329 308.2413 -88441.9641 -53078.4089 309.6745 -12206.7895 141.4736 454800.1785 -17.7945 -17.6782 SMD 3740700 -12.4193 -6.23673 -32.1709 0 -0 49.2972 PRESSURE: 3740700 -11104.7 -22.0502 176.486 -22.0502 -11733.2 84.1187 175.166 65.3783 -12785.1 GPRESSURE: 3740700 1276.99 -12.0866 135.685 -75.3557 803.771 87.0728 235.412 49.4677 -366.794 PRESSAVG: 3740700 655.156 -55.8326 61.5395 -55.8326 359.918 92.6997 67.6806 77.9425 -1093.91 GPRESSAVG: 3740700 655.602 -53.1414 57.9112 -56.9881 362.897 97.8594 59.8374 77.7042 -1089.43 ENERGY: 3740700 6393.2837 12327.2914 5016.0648 249.5784 -113641.8651 1313.2805 1.0753 0.0000 35238.5165 -53102.7745 308.7380 -88341.2911 -52924.1318 309.2154 -11874.3281 571.3225 453464.9676 -26.2799 -23.6428 SMD 3740800 -12.5079 -6.231 -31.9018 0 0 -44.5226 PRESSURE: 3740800 -11537.8 170.131 60.7239 170.131 -11965.5 42.0661 62.5914 21.7331 -12443.2 GPRESSURE: 3740800 662.066 21.0982 -5.70113 123.982 363.233 -74.6399 273.552 62.6858 -519.31 PRESSAVG: 3740800 623.304 -48.8468 69.3758 -48.8468 462.524 38.7619 71.8099 21.9483 -936.424 GPRESSAVG: 3740800 624.334 -56.7705 71.884 -41.1553 455.5 47.8231 77.4778 23.1685 -942.722 ENERGY: 3740800 6303.1912 12254.8672 5017.7062 233.0577 -113124.7673 1007.2411 1.4859 0.0000 35237.8495 -53069.3685 308.7321 -88307.2181 -52888.3057 308.9091 -11982.1533 168.6630 454287.0849 49.8015 45.7042 SMD 3740900 -12.4888 -6.41863 -31.6722 0 0 -124.638 PRESSURE: 3740900 -11630.9 -321.093 -208.83 -321.093 -12099.8 198.05 -205.017 180.647 -13384.5 GPRESSURE: 3740900 682.646 -32.6031 -238.793 -183.503 91.7199 119.338 -157.982 101.336 -1268.1 PRESSAVG: 3740900 766.132 -46.7048 35.2706 -46.7048 405.158 73.4414 39.3437 53.7422 -1140.13 GPRESSAVG: 3740900 763.027 -55.2364 38.1619 -45.2241 408.751 58.8943 34.7738 45.0665 -1147.06 ENERGY: 3740900 6359.2634 12353.9527 4972.3353 233.2696 -113234.2479 1058.2138 1.5414 0.0000 35142.9825 -53112.6891 307.9010 -88255.6716 -52921.6206 309.7245 -12371.7612 -164.5795 454359.6513 10.3866 8.2394 SMD 3741000 -12.8415 -6.28884 -31.9385 0 0 -32.4956 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3741000 -11266.4 -86.7671 -63.3582 -86.7671 -11764.7 395.458 -59.7304 371.137 -12642.1 GPRESSURE: 3741000 1091.36 13.5155 -187.454 -112.801 570.977 169.439 -1.58332 306.917 -612.882 PRESSAVG: 3741000 767.107 -53.9725 42.0486 -53.9725 221.071 94.0159 43.0278 72.6811 -973.846 GPRESSAVG: 3741000 777.384 -42.3102 43.9195 -51.8876 217.05 94.1528 41.4226 81.8755 -968.525 TIMING: 3741000 CPU: 56966.9, 0.0229716/step Wall: 56966.9, 0.0229716/step, 22.4483 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3741000 6292.9105 12252.5698 4989.7870 239.0475 -113566.1075 1236.6038 1.4368 0.0000 35461.6267 -53092.1254 310.6927 -88553.7521 -52903.2410 309.1583 -11891.0459 349.8184 454359.4716 4.7775 8.6362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3741000 WRITING COORDINATES TO DCD FILE AT STEP 3741000 WRITING COORDINATES TO RESTART FILE AT STEP 3741000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3741000 FINISHED WRITING RESTART VELOCITIES SMD 3741100 -12.5789 -6.2628 -32.0653 0 -0 11.2163 PRESSURE: 3741100 -11807.7 -196.053 82.5205 -196.053 -12483.9 -38.727 87.0479 -64.6392 -13329.7 GPRESSURE: 3741100 433.895 -103.127 -82.0255 -267.769 -208.766 -43.6489 133.193 -54.2601 -1050.75 PRESSAVG: 3741100 660.737 -139.654 47.55 -139.654 329.994 155.928 52.6564 137.665 -959.445 GPRESSAVG: 3741100 661.08 -145.794 36.5239 -141.678 327.816 165.957 58.515 136.306 -963.364 ENERGY: 3741100 6420.5480 12265.2213 5039.3742 258.1910 -113309.0703 1002.8743 1.7844 0.0000 35217.0401 -53104.0370 308.5498 -88321.0770 -52914.8581 309.3619 -12540.4311 -275.2053 455008.2625 10.4287 8.5108 SMD 3741200 -12.7295 -6.15287 -31.9187 0 0 -40.0437 PRESSURE: 3741200 -12101.9 -243.351 38.9636 -243.351 -11984 174.082 41.653 146.076 -13060.7 GPRESSURE: 3741200 282.674 -149.35 -24.6332 -236.743 219.383 241.022 136.119 107.814 -988.346 PRESSAVG: 3741200 832.942 -104.43 -61.5624 -104.43 211.112 88.1326 -58.9379 60.7689 -1045.61 GPRESSAVG: 3741200 826.317 -105.149 -54.9197 -112.018 215.034 85.4856 -58.2338 65.3464 -1039.66 ENERGY: 3741200 6411.8845 12367.9861 5051.9144 263.3839 -113116.1429 774.9437 1.6441 0.0000 35205.8808 -53038.5055 308.4520 -88244.3863 -52853.8186 309.0978 -12382.2180 -162.0963 454725.5412 -0.5199 0.5637 SMD 3741300 -12.9104 -6.00842 -31.7547 0 0 -97.3575 PRESSURE: 3741300 -11674.2 -48.1703 -310.48 -48.1703 -11651.6 325.786 -298.456 308.696 -13683 GPRESSURE: 3741300 284.107 195.109 -246.85 127.704 341.351 306.077 -229.26 289.709 -1469.75 PRESSAVG: 3741300 761.969 -20.7746 -64.2075 -20.7746 351.174 97.5809 -58.0987 75.6819 -1098.7 GPRESSAVG: 3741300 767.43 -8.06931 -68.9076 -16.2587 354.59 90.9601 -58.0655 73.1022 -1099.19 ENERGY: 3741300 6397.3416 12301.3528 5032.3779 247.8834 -113385.5045 1040.0867 1.7825 0.0000 35268.3797 -53096.2999 308.9996 -88364.6796 -52907.8720 309.6291 -12336.2580 -281.4315 455218.9386 4.8127 7.6109 SMD 3741400 -12.8627 -6.36045 -31.7283 0 0 -106.897 PRESSURE: 3741400 -11232.1 -242.417 346.198 -242.417 -11571.2 -303.595 363.029 -317.003 -13335.1 GPRESSURE: 3741400 610.538 -198.99 229.382 -169.725 465.647 -164.163 2.12195 -88.4407 -1226.69 PRESSAVG: 3741400 690.222 -65.8171 22.1171 -65.8171 312.049 72.453 37.2198 55.2488 -994.816 GPRESSAVG: 3741400 683.814 -74.8648 15.7658 -72.6205 308.628 77.5809 33.0833 61.8236 -986.252 ENERGY: 3741400 6297.5171 12322.9905 5060.6386 245.6739 -113205.4652 1032.3993 1.8286 0.0000 35206.6847 -53037.7325 308.4591 -88244.4172 -52842.8459 309.4959 -12046.1433 -50.1671 456463.9594 2.4851 2.0633 SMD 3741500 -13.0098 -6.32645 -31.765 0 0 -94.481 PRESSURE: 3741500 -11047 3.50782 -182.922 3.50782 -11797.1 359.187 -169.31 353.486 -13356.3 GPRESSURE: 3741500 1095.75 44.634 -251.276 -120.799 616.155 198.765 -84.1027 205.741 -1232.57 PRESSAVG: 3741500 790.609 -50.0355 -109.004 -50.0355 301.167 47.124 -92.667 39.034 -1085.41 GPRESSAVG: 3741500 783.872 -53.0697 -96.3326 -49.1349 313.911 45.4639 -92.4454 34.1877 -1087.37 ENERGY: 3741500 6361.1274 12307.5759 4973.1151 246.8124 -113582.5088 1346.6458 1.3337 0.0000 35294.7789 -53051.1196 309.2309 -88345.8985 -52861.8621 309.6666 -12066.7717 159.7765 454711.0600 2.1212 3.4698 SMD 3741600 -12.9801 -5.93652 -31.4357 0 0 -209.222 PRESSURE: 3741600 -11573.8 277.571 202.875 277.571 -12524.5 253.03 220.045 257.513 -13119.3 GPRESSURE: 3741600 821.327 115.064 101.236 -105.927 384.556 207.325 187.873 190.897 -1075.92 PRESSAVG: 3741600 746.34 -10.223 107.109 -10.223 384.187 59.9992 124.352 61.2811 -1140.38 GPRESSAVG: 3741600 760.878 -14.9816 117.285 -12.6028 374.48 63.9484 119.155 58.5276 -1148.54 ENERGY: 3741600 6368.1535 12298.9189 5005.0053 248.4415 -113581.3214 1207.2454 1.8347 0.0000 35417.9909 -53033.7310 310.3104 -88451.7219 -52848.6408 310.2685 -12405.8623 43.3196 455225.3655 -3.2848 -4.3930 SMD 3741700 -13.196 -6.04315 -31.9561 0 0 -28.7845 PRESSURE: 3741700 -11482 209.721 178.006 209.721 -12476.3 -112.51 194.498 -107.581 -13675 GPRESSURE: 3741700 531.582 81.2294 -69.456 292.886 41.5506 -39.3135 -113.125 -125.469 -1552.39 PRESSAVG: 3741700 775.644 63.9456 115.586 63.9456 238.919 -9.43073 132.247 -4.85429 -1067.79 GPRESSAVG: 3741700 767.552 59.821 108.153 67.019 231.065 -11.2252 137.019 -4.47153 -1067.98 ENERGY: 3741700 6378.1390 12100.0081 4979.9698 255.7381 -113252.3469 1012.9147 1.9484 0.0000 35491.9211 -53031.7077 310.9581 -88523.6288 -52841.8113 310.0232 -12544.4302 -326.4200 456351.9137 -17.7416 -23.1217 SMD 3741800 -12.6615 -6.38439 -32.5552 0 -0 178.97 PRESSURE: 3741800 -11314.5 97.1856 256.236 97.1856 -12287.6 131.614 271.518 138.133 -13187.3 GPRESSURE: 3741800 712.432 93.077 243.612 103.385 -2.19264 198.784 72.0535 -42.5178 -1373.53 PRESSAVG: 3741800 853.404 61.3714 91.5852 61.3714 187.576 -6.70247 104.988 -3.79223 -1024.92 GPRESSAVG: 3741800 849.528 68.1976 86.7384 64.2522 188.756 -12.9753 106.239 9.97327 -1018.92 ENERGY: 3741800 6478.9441 12334.7794 5027.5035 232.2446 -113335.1924 1040.0224 1.7261 0.0000 35154.4428 -53065.5294 308.0014 -88219.9723 -52877.7890 309.6475 -12263.1657 -221.0981 456613.0099 5.3546 6.4549 SMD 3741900 -12.569 -6.40522 -32.2687 0 -0 79.1047 PRESSURE: 3741900 -11349.8 179.08 382.38 179.08 -12529.7 162.559 395.418 162.77 -13695 GPRESSURE: 3741900 826.317 265.114 189.791 217.331 164.52 139.984 187.861 75.0557 -1454.95 PRESSAVG: 3741900 919.104 -31.0425 48.248 -31.0425 163.493 -14.135 61.4945 -8.69142 -1000.88 GPRESSAVG: 3741900 922.052 -20.9784 45.6802 -38.8709 172.814 -6.18781 62.4224 -22.8808 -1000.85 ENERGY: 3741900 6472.0202 12277.1693 5013.5187 240.0399 -113583.9070 1199.9596 1.8597 0.0000 35289.5976 -53089.7420 309.1855 -88379.3395 -52905.0919 308.9154 -12524.8457 -154.7050 455638.8463 27.2380 31.3374 SMD 3742000 -12.8034 -6.1777 -31.5862 0 0 -158.34 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3742000 -10399.6 -65.5286 -119.584 -65.5286 -11203.2 353.175 -107.852 346.349 -12771.3 GPRESSURE: 3742000 1468.5 -136.153 -42.8879 -12.0526 997.22 324.256 -106.015 310.947 -429.423 PRESSAVG: 3742000 764.318 -19.8015 51.8846 -19.8015 272.744 181.245 63.9258 180.661 -1092.6 GPRESSAVG: 3742000 772.617 -25.0942 60.9562 -15.0017 273.386 181.182 64.3676 178.672 -1095.03 TIMING: 3742000 CPU: 56989.8, 0.0228816/step Wall: 56989.8, 0.0228816/step, 22.3541 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3742000 6413.5460 12207.5777 5005.8807 243.0804 -113608.0196 1346.7816 1.2576 0.0000 35344.5581 -53045.3375 309.6670 -88389.8956 -52864.3235 310.2060 -11457.9988 678.7672 454347.0549 -18.5134 -16.3439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3742000 WRITING COORDINATES TO DCD FILE AT STEP 3742000 WRITING COORDINATES TO RESTART FILE AT STEP 3742000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3742000 FINISHED WRITING RESTART VELOCITIES SMD 3742100 -12.9436 -6.20176 -31.7167 0 0 -113.361 PRESSURE: 3742100 -11648.8 -390.864 -35.9534 -390.864 -12378.7 140.86 -23.8587 126.446 -13310.2 GPRESSURE: 3742100 289.652 -223.242 138.438 -270.378 -58.4321 -34.532 147.73 -74.5907 -1303.72 PRESSAVG: 3742100 821.76 -82.6099 -40.3384 -82.6099 232.802 53.9228 -28.8413 42.7442 -1123.4 GPRESSAVG: 3742100 817.276 -89.4853 -46.7203 -72.261 232.11 48.7976 -19.202 51.4153 -1123.62 ENERGY: 3742100 6416.5121 12196.4309 5052.2362 245.2973 -113465.1728 1200.5718 1.6284 0.0000 35325.4713 -53027.0249 309.4998 -88352.4962 -52836.8484 310.5030 -12445.9024 -357.4988 455232.0705 -22.9455 -24.7451 SMD 3742200 -13.0073 -6.13055 -31.8856 0 0 -55.0262 PRESSURE: 3742200 -10902.7 -262.062 132.263 -262.062 -11834.8 233.77 135.969 224.181 -13236.4 GPRESSURE: 3742200 1188.95 -256.895 246.962 -61.4936 654.123 215.76 218.054 227.307 -988.771 PRESSAVG: 3742200 784.893 -63.8889 50.4606 -63.8889 274.767 128.213 57.9161 112.036 -997.441 GPRESSAVG: 3742200 782.679 -52.4639 62.0576 -68.2807 274.464 127.373 47.3896 111.712 -996.617 ENERGY: 3742200 6448.5429 12226.7227 4996.9746 227.0343 -113386.3523 1211.3423 0.7456 0.0000 35231.2539 -53043.7362 308.6743 -88274.9900 -52861.7594 309.1771 -11991.2948 284.7681 454192.7553 20.7396 20.1754 SMD 3742300 -12.5857 -6.41903 -31.3738 0 0 -233.188 PRESSURE: 3742300 -11536.6 78.1294 -192.028 78.1294 -12189 90.1336 -183.862 93.8886 -13193.9 GPRESSURE: 3742300 570.762 189.594 -78.8317 135.639 174.846 25.8512 -150.721 -74.9011 -1071.9 PRESSAVG: 3742300 698.57 -67.8785 16.9839 -67.8785 308.691 216.314 23.1514 216.744 -1022.17 GPRESSAVG: 3742300 698.855 -78.1695 2.61861 -67.5347 309.493 220.639 20.2561 217.128 -1023.43 ENERGY: 3742300 6392.3472 12237.1883 4952.2145 248.9578 -113500.1221 1113.8832 0.9387 0.0000 35543.1114 -53011.4810 311.4066 -88554.5925 -52826.2741 310.0171 -12306.4885 -108.7642 454279.2117 -4.9684 -5.0289 SMD 3742400 -12.7484 -6.49113 -31.7554 0 0 -100.956 PRESSURE: 3742400 -11414.2 -184.977 221.255 -184.977 -11933.4 315.186 232.111 315.728 -12941.1 GPRESSURE: 3742400 742.546 -74.8749 82.0756 -123.962 529.273 102.292 10.8521 49.0847 -1016.64 PRESSAVG: 3742400 743.072 -26.5485 26.2453 -26.5485 377.278 146.864 35.3371 152.474 -1024.15 GPRESSAVG: 3742400 741.517 -18.5586 30.133 -25.4221 376.908 141.726 28.1207 140.777 -1033.09 ENERGY: 3742400 6400.0128 12303.7576 4995.3880 240.5793 -113283.1378 1149.0955 0.8207 0.0000 35300.6440 -52892.8400 309.2823 -88193.4840 -52710.7933 310.0034 -12096.2441 85.0604 454394.8827 32.0655 28.4450 SMD 3742500 -12.6401 -6.65928 -32.0234 0 0 -8.18633 PRESSURE: 3742500 -11340 27.7828 596.537 27.7828 -12683.7 501.23 608.901 495.733 -13213.7 GPRESSURE: 3742500 904.539 14.9887 264.181 -127.734 46.97 128.315 331.474 -26.6964 -922.143 PRESSAVG: 3742500 760.229 14.4031 123.433 14.4031 212.001 277.282 135.37 276.322 -1053.91 GPRESSAVG: 3742500 762.719 2.67479 125.192 15.6574 212.674 280.534 136.193 286.665 -1042.31 ENERGY: 3742500 6406.9799 12257.5851 4989.6783 251.4486 -113214.4604 1137.0429 1.9012 0.0000 35338.6703 -52831.1542 309.6155 -88169.8244 -52650.6502 309.6659 -12412.4771 9.7889 454211.4132 -27.2261 -22.3040 SMD 3742600 -12.3148 -6.57109 -32.2409 0 -0 67.011 PRESSURE: 3742600 -10846.9 -246.728 171.659 -246.728 -12398.4 506.848 182.852 502.008 -13229.9 GPRESSURE: 3742600 1071.31 -346.563 -121.124 -340.187 146.573 361.775 232.614 314.157 -1102.17 PRESSAVG: 3742600 881.794 -38.455 189.3 -38.455 203.369 233.935 202.281 226.536 -1052.09 GPRESSAVG: 3742600 880.222 -38.3164 186.79 -42.6572 208.307 236.254 218.103 225.448 -1056.48 ENERGY: 3742600 6425.2123 12249.3346 5048.8735 276.9932 -113266.7860 1183.1590 1.6185 0.0000 35237.6067 -52843.9882 308.7300 -88081.5949 -52653.8892 309.1584 -12158.4080 38.5711 454279.2614 11.0242 10.6818 SMD 3742700 -12.696 -5.96715 -31.8375 0 0 -73.475 PRESSURE: 3742700 -11607 141.519 94.9892 141.519 -11713.3 189.874 99.6992 175.276 -13681.5 GPRESSURE: 3742700 496.422 -32.7689 -28.3252 18.4668 551.401 25.7128 -9.46004 97.4147 -1688.71 PRESSAVG: 3742700 803.721 -94.9278 153.505 -94.9278 299.304 187.799 160.52 183.026 -1076.92 GPRESSAVG: 3742700 803.829 -85.8504 159.123 -100.026 295.742 185.461 146.853 182.825 -1074.44 ENERGY: 3742700 6457.2533 12259.8385 5016.1865 252.9912 -113173.6868 914.5080 1.1370 0.0000 35464.1415 -52807.6308 310.7148 -88271.7723 -52617.5701 310.0786 -12333.9342 -213.6281 455078.2557 8.7002 8.3766 SMD 3742800 -12.5887 -5.8654 -31.6275 0 0 -146.781 PRESSURE: 3742800 -11541.7 191.523 59.9875 191.523 -12211.6 494.19 66.5795 483.37 -13566.4 GPRESSURE: 3742800 788.839 -62.4704 55.7777 -70.2764 211.807 58.0892 98.3767 47.0114 -1419.79 PRESSAVG: 3742800 773.864 -161.841 198.087 -161.841 268.722 329.208 201.339 315.378 -1019.64 GPRESSAVG: 3742800 781.1 -164.421 192.451 -158.757 274.941 325.082 218.291 311.177 -1019.96 ENERGY: 3742800 6506.4425 12291.5386 5037.8173 236.5516 -113295.4852 1118.1243 0.6392 0.0000 35319.5483 -52784.8233 309.4479 -88104.3717 -52597.7195 309.7955 -12439.9094 -139.7146 454848.1212 7.6489 12.0266 SMD 3742900 -12.6097 -5.91055 -32.2969 0 -0 85.4146 PRESSURE: 3742900 -10857 32.0705 27.5547 32.0705 -11831.7 73.8094 35.9514 67.2274 -12849.5 GPRESSURE: 3742900 1346.18 -154.402 78.2327 -216.248 534.585 -97.6709 185.543 -91.1568 -612.224 PRESSAVG: 3742900 859.664 -32.3682 49.2951 -32.3682 218.638 126.334 56.1793 118.658 -1017.9 GPRESSAVG: 3742900 855.355 -36.9928 54.7855 -26.5226 203.232 132.223 52.0575 124.07 -1011.48 ENERGY: 3742900 6450.5205 12311.0538 5014.7016 234.9981 -113432.5514 1343.3123 1.2536 0.0000 35277.2655 -52799.4461 309.0775 -88076.7116 -52617.6266 310.6402 -11846.0414 422.8464 454599.1090 20.1344 15.7035 SMD 3743000 -11.9507 -6.21122 -32.2748 0 -0 77.4117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3743000 -11350.7 -18.9056 -267.312 -18.9056 -12315.5 363.176 -252.145 358.564 -13793.8 GPRESSURE: 3743000 465.398 -81.4714 -173.974 -144.896 -140.816 203.771 -166.92 209.433 -1507.04 PRESSAVG: 3743000 826.669 -62.5534 54.2469 -62.5534 170.448 198.726 63.7439 193.866 -1029.06 GPRESSAVG: 3743000 814.687 -55.8479 52.4592 -71.7191 180.322 192.854 58.0023 196.508 -1032.42 TIMING: 3743000 CPU: 57012.6, 0.0228546/step Wall: 57012.6, 0.0228546/step, 22.3213 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3743000 6391.3635 12308.4105 5029.5777 257.2863 -113048.6147 965.9829 2.4613 0.0000 35198.4605 -52895.0721 308.3870 -88093.5325 -52709.1094 309.8149 -12486.6804 -394.1522 455745.9510 -10.6479 -12.4708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3743000 WRITING COORDINATES TO DCD FILE AT STEP 3743000 WRITING COORDINATES TO RESTART FILE AT STEP 3743000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3743000 FINISHED WRITING RESTART VELOCITIES SMD 3743100 -12.1284 -6.20952 -31.9352 0 0 -40.9297 PRESSURE: 3743100 -11202.8 -8.6498 -60.2973 -8.6498 -12710.6 340.22 -47.1513 337.351 -13144.8 GPRESSURE: 3743100 519.178 -71.0453 27.1641 -147.286 -70.062 231.992 -110.123 117.755 -986.338 PRESSAVG: 3743100 776.978 14.895 -54.3433 14.895 209.715 166.526 -40.6968 166.047 -970.038 GPRESSAVG: 3743100 785.917 20.6583 -64.5431 23.2186 214.781 164.877 -41.1674 166.236 -975.839 ENERGY: 3743100 6501.6291 12359.2687 5055.6680 243.2280 -113174.0329 930.2989 1.2290 0.0000 35221.3145 -52861.3968 308.5873 -88082.7112 -52672.4271 310.1005 -12352.7412 -179.0741 455366.0506 5.5519 8.2866 SMD 3743200 -12.2945 -6.12541 -31.8885 0 0 -57.4915 PRESSURE: 3743200 -11769.7 -35.3652 -388.489 -35.3652 -12181.7 155.418 -376.424 140.218 -13281.1 GPRESSURE: 3743200 234.186 -102.956 -165.564 -108.201 326.858 68.2142 -388.854 107.752 -963.481 PRESSAVG: 3743200 843.098 -24.7498 -65.4871 -24.7498 265.225 104.424 -54.6073 94.55 -1048.6 GPRESSAVG: 3743200 842.156 -28.8543 -54.6593 -30.8247 262.355 111.937 -51.418 87.2784 -1044.59 ENERGY: 3743200 6445.6653 12294.1267 4997.3967 247.3841 -113191.6923 987.9375 1.3873 0.0000 35374.8695 -52842.9252 309.9326 -88217.7947 -52645.8081 310.1652 -12410.8308 -134.1454 455106.5339 19.9068 19.9725 LDB: ============= START OF LOAD BALANCING ============== 57024.9 LDB: ============== END OF LOAD BALANCING =============== 57024.9 SMD 3743300 -11.9991 -6.37462 -32.0679 0 -0 4.48393 PRESSURE: 3743300 -11112.2 -89.7552 -105.992 -89.7552 -12197 707.25 -95.2988 691.892 -13048.6 GPRESSURE: 3743300 939.369 -87.2264 -151.336 -145.367 241.511 538.814 -62.779 564.732 -826.79 PRESSAVG: 3743300 801.645 -9.63506 43.0637 -9.63506 186.532 81.0562 54.3279 63.8791 -1035.61 GPRESSAVG: 3743300 798.145 -6.0178 42.9317 -14.5849 178.731 87.6091 52.7643 71.3455 -1039.17 ENERGY: 3743300 6383.9177 12178.9824 4990.2186 247.6997 -113288.3538 1183.5206 1.5112 0.0000 35504.0346 -52798.4691 311.0643 -88302.5037 -52602.2320 310.8522 -12119.2712 118.0302 454844.2210 -15.8117 -20.7637 LDB: ============= START OF LOAD BALANCING ============== 57027.2 LDB: TIME 57027.2 LOAD: AVG 1.50132 MAX 1.53952 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22006 LDB: TIME 57027.2 LOAD: AVG 1.50132 MAX 1.53952 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22006 LDB: ============== END OF LOAD BALANCING =============== 57027.2 SMD 3743400 -12.4397 -5.97122 -31.8724 0 0 -63.7656 PRESSURE: 3743400 -11173.9 -444.72 123.731 -444.72 -11752.8 -125.051 137.597 -136.743 -12980.1 GPRESSURE: 3743400 808.993 -364.994 99.991 -192.008 563.91 147.19 157.678 -115.721 -866.366 PRESSAVG: 3743400 874.803 -63.2678 57.016 -63.2678 267.73 78.6047 69.464 67.6502 -1103.77 GPRESSAVG: 3743400 880.238 -71.1734 50.5335 -52.2591 270.425 75.8556 67.5113 68.9633 -1104.53 ENERGY: 3743400 6497.0012 12266.5999 4989.8995 245.0890 -113703.6345 1459.2255 1.2665 0.0000 35394.7720 -52849.7809 310.1070 -88244.5529 -52669.1239 310.4191 -11968.9330 168.8456 454338.1900 12.9219 15.3780 SMD 3743500 -12.5049 -5.87932 -31.7013 0 0 -123.552 PRESSURE: 3743500 -10481 -211.289 27.4649 -211.289 -11110 -76.7206 38.4353 -95.4335 -12770.7 GPRESSURE: 3743500 1239.17 -75.7788 101.981 -66.7188 1011.59 -51.3885 57.048 -133.72 -635.959 PRESSAVG: 3743500 711.407 -106.837 191.406 -106.837 372.534 5.61488 206.529 -6.42328 -1118.45 GPRESSAVG: 3743500 708.67 -98.5416 191.479 -109.449 371.262 13.2262 195.908 -5.50915 -1113.29 ENERGY: 3743500 6475.8155 12111.2161 5011.5597 270.1210 -113520.3089 1395.7569 1.2121 0.0000 35334.4742 -52920.1536 309.5787 -88254.6277 -52729.6348 310.3029 -11453.9136 538.2694 453531.3339 -11.5015 -11.1196 SMD 3743600 -12.2508 -6.09915 -31.8815 0 0 -61.3028 PRESSURE: 3743600 -11356.3 -172.445 369.031 -172.445 -11713.3 -77.499 383.939 -100.579 -12315.5 GPRESSURE: 3743600 800.04 -173.271 246.723 -130.648 651.689 -43.8876 255.657 -79.4029 -543.589 PRESSAVG: 3743600 720.431 -20.4492 111.311 -20.4492 234.18 35.0397 122.992 14.297 -1004.46 GPRESSAVG: 3743600 728.968 -32.2428 103.602 -23.7025 235.293 25.2177 132.781 4.22671 -1002.83 ENERGY: 3743600 6436.1066 12224.1417 5015.2807 255.9114 -113248.4797 1250.2636 2.6390 0.0000 35108.7695 -52955.3672 307.6012 -88064.1366 -52771.2239 310.0565 -11795.0479 302.7131 454933.4310 -16.6149 -12.8563 SMD 3743700 -12.0839 -6.07639 -31.8878 0 0 -59.4718 PRESSURE: 3743700 -11434.5 -189.022 -2.34315 -189.022 -12075.4 -182.633 12.784 -206.023 -13335.7 GPRESSURE: 3743700 765.038 -28.4079 -174.59 -137.116 197.334 88.0668 -222.77 -42.5521 -1042.01 PRESSAVG: 3743700 793.717 -4.61829 -0.732765 -4.61829 319.171 93.797 13.8029 71.5379 -1038.12 GPRESSAVG: 3743700 791.743 -17.1964 2.82305 2.6752 328.625 94.131 16.3906 75.7524 -1040.32 ENERGY: 3743700 6378.6632 12241.7773 5031.4053 255.1240 -113421.6942 1293.1172 2.6178 0.0000 35201.4014 -53017.5880 308.4128 -88218.9894 -52829.0172 309.6415 -12281.8449 -26.5463 454323.0522 24.9233 26.6843 SMD 3743800 -12.0335 -6.34426 -32.3086 0 -0 86.3508 PRESSURE: 3743800 -11243.4 65.6734 215.255 65.6734 -12095 -267.471 226.99 -284.038 -13123.1 GPRESSURE: 3743800 802.549 123.403 -10.6715 -39.9897 301.287 75.0376 187.511 22.8045 -1163.32 PRESSAVG: 3743800 697.214 -13.3681 37.9418 -13.3681 281.091 63.4322 52.6806 41.4344 -1005.64 GPRESSAVG: 3743800 698.248 8.22662 48.1434 -19.3419 267.256 66.4288 41.1262 53.8548 -1004.51 ENERGY: 3743800 6440.4376 12265.7302 4984.7651 267.4981 -113446.0188 1211.3423 1.6477 0.0000 35277.5101 -52997.0876 309.0796 -88274.5977 -52806.9670 309.8400 -12153.8492 -19.8286 454176.1628 -9.1106 -13.0026 SMD 3743900 -12.1386 -6.25616 -32.3611 0 -0 104.264 PRESSURE: 3743900 -11307.4 -34.1165 494.279 -34.1165 -11551.2 368.479 504.672 354.239 -13203.6 GPRESSURE: 3743900 863.439 -13.6563 203.426 13.982 540.398 217.926 314.036 152.038 -869.317 PRESSAVG: 3743900 788.776 -2.50101 106.091 -2.50101 380.28 113.277 118.25 96.9797 -1111.6 GPRESSAVG: 3743900 785.497 -12.439 91.0315 6.14792 387.988 113.712 121.238 87.4719 -1105.7 ENERGY: 3743900 6415.7331 12277.4608 4991.5087 250.4928 -113190.2400 1019.3086 1.1238 0.0000 35257.2791 -52977.3331 308.9024 -88234.6122 -52784.7458 309.7728 -12020.7326 178.1733 453368.0572 19.1512 22.5938 SMD 3744000 -12.6012 -5.96371 -31.8846 0 0 -61.6169 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3744000 -12366.2 96.9799 471.76 96.9799 -12147.5 11.3381 481.781 -5.564 -14082.5 GPRESSURE: 3744000 238.389 -170.215 348.118 43.7331 166.11 -31.3783 322.746 -67.6261 -1759.34 PRESSAVG: 3744000 774.298 -24.5426 61.255 -24.5426 190.741 33.5473 72.1053 16.854 -946.569 GPRESSAVG: 3744000 778.758 -21.8055 75.2145 -31.524 196.143 23.7984 73.0776 18.0164 -954.115 TIMING: 3744000 CPU: 57035.6, 0.0229958/step Wall: 57035.6, 0.0229958/step, 22.4529 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3744000 6478.0111 12244.7903 4971.8585 235.8228 -113038.7759 962.8741 1.4957 0.0000 35222.4777 -52921.4457 308.5974 -88143.9234 -52729.9035 309.6490 -12865.4003 -451.6125 455049.8953 6.1566 6.9288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3744000 WRITING COORDINATES TO DCD FILE AT STEP 3744000 WRITING COORDINATES TO RESTART FILE AT STEP 3744000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3744000 FINISHED WRITING RESTART VELOCITIES SMD 3744100 -12.4478 -6.09612 -31.3905 0 0 -233.616 PRESSURE: 3744100 -11667.1 151.95 -190.073 151.95 -12043.6 -98.9294 -184.461 -115.039 -13381.9 GPRESSURE: 3744100 1014.96 170.016 135.239 121.168 423.538 -250.31 -97.3742 -21.2653 -770.641 PRESSAVG: 3744100 779.943 1.802 109.279 1.802 240.046 18.1461 115.419 3.62316 -941.854 GPRESSAVG: 3744100 779.932 19.877 117.924 3.163 233.523 15.8482 113.194 1.59361 -940.606 ENERGY: 3744100 6418.7123 12174.9105 5048.7018 242.9672 -113509.2603 1264.1332 0.7798 0.0000 35579.9923 -52779.0633 311.7298 -88359.0556 -52596.9693 310.2231 -12364.1796 222.6206 453945.8770 26.0452 24.2830 SMD 3744200 -12.4332 -6.20826 -31.6552 0 0 -142.019 PRESSURE: 3744200 -11203.8 -54.846 216.807 -54.846 -12150 188.083 225.014 177.675 -13747.7 GPRESSURE: 3744200 784.887 -44.4303 125.075 -123.17 125.432 91.3568 169.148 -51.3125 -1571.97 PRESSAVG: 3744200 762.989 6.62405 112.272 6.62405 313.609 39.4236 122.033 26.5564 -1082.89 GPRESSAVG: 3744200 751.921 -5.91733 104.878 6.28006 303.781 45.4537 126.115 20.1855 -1080.18 ENERGY: 3744200 6453.3073 12275.7410 5004.0792 241.7429 -113232.5443 1142.1715 0.7980 0.0000 35336.8974 -52777.8072 309.5999 -88114.7045 -52583.8766 310.0705 -12367.1748 -220.5518 454737.2404 -2.0962 -8.1589 SMD 3744300 -12.4454 -6.2236 -31.7494 0 0 -109.653 PRESSURE: 3744300 -11331.5 -161.538 -351.967 -161.538 -11699.2 47.1858 -342.591 29.8589 -12986.1 GPRESSURE: 3744300 516.832 -137.252 -270.954 -84.0918 380.498 -9.94899 15.858 -1.40686 -907.987 PRESSAVG: 3744300 841.672 -122.724 105.141 -122.724 272.087 75.7013 113.185 60.6907 -1107.05 GPRESSAVG: 3744300 842.994 -125.962 110.655 -125.427 281.572 76.0908 119.608 67.3876 -1105.51 ENERGY: 3744300 6389.8693 12278.0470 5060.0824 257.1852 -113226.8040 1173.5836 1.9411 0.0000 35288.6727 -52777.4227 309.1774 -88066.0954 -52585.5513 310.5547 -12005.6216 -3.5524 453671.3296 2.2357 6.3507 SMD 3744400 -11.9736 -6.12963 -31.7414 0 0 -112.75 PRESSURE: 3744400 -11389.7 -202.192 -142.705 -202.192 -11310.6 249.745 -137.686 229.297 -12824.6 GPRESSURE: 3744400 789.272 40.3278 8.53104 -42.649 743.416 149.333 83.0632 151.076 -529.384 PRESSAVG: 3744400 704.254 -86.9026 43.2551 -86.9026 398.725 93.8344 51.541 73.822 -1111.07 GPRESSAVG: 3744400 717.841 -88.0287 27.2345 -72.2299 397.607 91.8164 64.947 80.434 -1121.97 ENERGY: 3744400 6404.6057 12319.3991 5040.2056 248.9434 -113174.3696 1118.3013 1.9982 0.0000 35386.1710 -52654.7453 310.0316 -88040.9164 -52466.6043 310.5051 -11841.6599 334.4349 452394.3847 -2.6958 -2.1734 SMD 3744500 -12.0752 -6.20365 -31.9094 0 0 -54.7605 PRESSURE: 3744500 -12133 -227.169 -59.2717 -227.169 -11942.2 315.852 -57.0838 304.731 -13349.4 GPRESSURE: 3744500 297.609 -222.785 69.488 -152.712 315.331 163.189 -11.5759 319.215 -1163.07 PRESSAVG: 3744500 706.063 -113.945 74.3582 -113.945 378.114 136.69 76.4082 117.724 -1122.64 GPRESSAVG: 3744500 703.266 -110.755 85.9648 -120.49 373.277 137.863 59.8824 119.193 -1120.68 ENERGY: 3744500 6481.4496 12421.4464 5068.9891 255.9985 -112855.6947 730.4108 1.9103 0.0000 35203.2366 -52692.2535 308.4289 -87895.4901 -52511.8171 309.6743 -12474.8533 -183.3758 453212.9395 -12.8225 -14.7139 SMD 3744600 -12.4163 -6.08496 -31.8639 0 0 -70.8963 PRESSURE: 3744600 -11303.2 108.556 -200.453 108.556 -11413.9 -10.6577 -198.833 -19.1508 -13021.3 GPRESSURE: 3744600 938.055 26.0135 -192.406 4.66785 748.733 129.298 -271.054 115.804 -841.083 PRESSAVG: 3744600 637.95 -121.375 98.2779 -121.375 310.63 102.572 101.799 95.3729 -974.077 GPRESSAVG: 3744600 639.204 -122.657 83.4697 -126.01 308.808 108.063 94.8346 76.8762 -971.542 ENERGY: 3744600 6340.1471 12233.4488 5038.9658 278.3519 -113052.9080 1031.0403 1.0515 0.0000 35377.1283 -52752.7744 309.9524 -88129.9027 -52566.9291 310.0239 -11912.7859 281.9018 453594.9798 -8.4989 -7.8432 SMD 3744700 -12.205 -6.12914 -31.9892 0 0 -27.7365 PRESSURE: 3744700 -10997.4 220.324 -68.5273 220.324 -11728.6 -22.4675 -56.0677 -34.2036 -13958.2 GPRESSURE: 3744700 1149.18 204.699 14.3199 68.8948 518.849 82.7666 151.965 -25.5618 -1478.32 PRESSAVG: 3744700 775.752 -15.6847 91.6508 -15.6847 266.709 26.4817 99.6826 18.2341 -1084.63 GPRESSAVG: 3744700 766.781 -14.4005 94.8072 -18.4082 272.938 18.2152 111.779 26.4223 -1078.06 ENERGY: 3744700 6425.8457 12244.9003 5046.2116 257.0974 -113261.3912 1012.9306 2.0465 0.0000 35505.0844 -52767.2747 311.0735 -88272.3591 -52576.0450 309.9346 -12228.0631 63.2354 452708.4971 -14.0561 -12.7806 SMD 3744800 -12.334 -5.98681 -31.5901 0 0 -166.708 PRESSURE: 3744800 -12195.5 -146.525 -10.9337 -146.525 -12291.8 153.34 4.79558 143.977 -13590.7 GPRESSURE: 3744800 161.725 -246.821 124 60.9804 11.4132 175.608 280.915 196.017 -1448.49 PRESSAVG: 3744800 831.245 -47.1197 98.1978 -47.1197 304.8 178.626 114.531 171.38 -1028.47 GPRESSAVG: 3744800 839.417 -55.1007 107.025 -41.6789 309.123 179.921 113.239 170.079 -1034.23 ENERGY: 3744800 6367.3497 12165.0251 5015.0538 268.0030 -113149.3105 955.8870 1.8129 0.0000 35652.7834 -52723.3956 312.3675 -88376.1790 -52533.5655 311.8349 -12692.6911 -425.1175 453856.1157 35.8598 38.1047 SMD 3744900 -12.4709 -5.48413 -31.5562 0 0 -178.854 PRESSURE: 3744900 -11952.9 -142.353 236.643 -142.353 -12020.1 -81.4041 250.808 -84.0829 -13549.6 GPRESSURE: 3744900 292.399 -76.5871 235.601 -233.616 114.52 -249.303 251.968 -58.2332 -1549.15 PRESSAVG: 3744900 682.133 -84.6835 105.771 -84.6835 379.514 128.52 120.973 119.878 -1019.9 GPRESSAVG: 3744900 681.408 -73.2365 109.993 -80.5369 372.167 130.499 128 119.754 -1022.09 ENERGY: 3744900 6420.2183 12285.1958 5042.8887 266.0949 -112915.6226 755.4291 1.0048 0.0000 35366.4583 -52778.3327 309.8589 -88144.7910 -52588.4178 310.4497 -12507.5698 -380.7446 453996.9574 13.9151 10.4950 SMD 3745000 -12.3509 -6.10119 -31.8181 0 0 -88.1893 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3745000 -11409.1 261.772 92.6584 261.772 -11633.8 204.749 116.055 203.754 -12916.4 GPRESSURE: 3745000 1122.71 149.991 212.266 73.6569 778.482 126.914 144.169 195.513 -672.794 PRESSAVG: 3745000 700.572 -48.548 123.957 -48.548 353.494 131.452 144.524 131.15 -1044.54 GPRESSAVG: 3745000 697.009 -55.1137 124.197 -45.8452 354.699 132.605 128.74 138.956 -1035.77 TIMING: 3745000 CPU: 57058.4, 0.0228058/step Wall: 57058.4, 0.0228058/step, 22.261 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3745000 6411.8814 12304.9884 5019.5292 242.9821 -113494.7774 1199.4407 2.8850 0.0000 35582.6673 -52730.4032 311.7532 -88313.0705 -52545.4431 310.8491 -11986.4262 409.4673 452789.8688 3.1763 5.3142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3745000 WRITING COORDINATES TO DCD FILE AT STEP 3745000 WRITING COORDINATES TO RESTART FILE AT STEP 3745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3745000 FINISHED WRITING RESTART VELOCITIES SMD 3745100 -12.0214 -6.17983 -32.1783 0 -0 36.5822 PRESSURE: 3745100 -11598.2 100.58 -118.056 100.58 -11927.5 504.192 -95.2328 503.398 -12716.8 GPRESSURE: 3745100 1025.57 36.4131 -86.6119 115.393 566.474 513.786 130.567 278.399 -696.506 PRESSAVG: 3745100 686.546 -52.5711 10.9086 -52.5711 307.874 99.1733 34.5665 100.878 -1040.09 GPRESSAVG: 3745100 691.323 -41.5769 13.3156 -54.8483 306.897 98.6662 34.698 98.3629 -1039.29 ENERGY: 3745100 6438.5126 12309.1318 5130.9794 271.3763 -113750.4441 1393.1691 3.0567 0.0000 35488.6722 -52715.5459 310.9297 -88204.2181 -52535.3933 311.4567 -12080.8083 298.5144 452897.0898 -15.2232 -13.6916 SMD 3745200 -12.0672 -6.52415 -32.2224 0 -0 51.5382 PRESSURE: 3745200 -11501.6 95.5211 -163.261 95.5211 -11957.6 350.914 -146.829 352.353 -13166.3 GPRESSURE: 3745200 1038.44 -12.5603 -88.3253 -48.8391 730.969 229.346 167.176 420.544 -786.935 PRESSAVG: 3745200 821.505 -48.4367 33.3472 -48.4367 330.561 211.181 54.3139 209.792 -1063.4 GPRESSAVG: 3745200 816.035 -57.4153 23.0225 -39.8809 338.03 208.738 59.0564 206.834 -1066.81 ENERGY: 3745200 6386.4644 12100.7616 4970.4681 251.3245 -113277.2008 1186.4894 1.6822 0.0000 35586.9424 -52793.0681 311.7907 -88380.0105 -52608.0737 311.1763 -12208.4771 327.4921 453685.1805 29.5567 29.0834 SMD 3745300 -12.1877 -6.387 -32.1444 0 -0 24.0952 PRESSURE: 3745300 -11704.9 -44.404 -385.427 -44.404 -11633.7 228.132 -369.822 227.983 -13533.8 GPRESSURE: 3745300 635.737 -32.1848 -313.864 -96.2547 538.32 128.962 -219.853 136.781 -1083.58 PRESSAVG: 3745300 759.387 15.845 -2.16029 15.845 382.933 143.408 13.3522 140.915 -1045.2 GPRESSAVG: 3745300 766.487 19.8656 -0.847126 -1.65826 371.779 142.776 15.7783 143.578 -1047.08 ENERGY: 3745300 6343.3973 12374.5143 5068.0682 250.1142 -113377.6627 1144.2311 1.6528 0.0000 35396.7434 -52798.9414 310.1243 -88195.6848 -52608.6025 311.0667 -12290.8156 30.1604 454117.8998 32.3741 30.3948 SMD 3745400 -12.2054 -6.49993 -32.0173 0 0 -20.3913 PRESSURE: 3745400 -11209.7 -94.9938 43.5299 -94.9938 -11274.9 -80.1417 56.9208 -71.1281 -13273.2 GPRESSURE: 3745400 1124.72 -232.395 26.5129 -9.88914 942.957 134.031 122.684 1.12071 -1111.34 PRESSAVG: 3745400 830.343 -79.2096 -20.9788 -79.2096 282.026 149.424 -6.96725 154.913 -1115.45 GPRESSAVG: 3745400 817.306 -68.1498 -15.863 -91.2348 290.212 155.567 -4.6506 160.847 -1115.42 ENERGY: 3745400 6466.8458 12332.4094 5031.5990 251.0497 -113443.3466 1240.1793 1.7553 0.0000 35317.0114 -52802.4967 309.4257 -88119.5081 -52619.0466 311.2999 -11919.2482 318.7808 453692.6277 -1.0254 -2.6341 SMD 3745500 -12.2362 -6.3589 -32.4417 0 -0 126.697 PRESSURE: 3745500 -11945.4 -269.201 227.606 -269.201 -12092.7 -125.823 241.592 -125.256 -13999.9 GPRESSURE: 3745500 413.452 -219.344 112.564 -259.697 153.488 91.5738 140.9 -84.1964 -1444.24 PRESSAVG: 3745500 665.104 -88.3702 69.9155 -88.3702 356.85 125.647 83.1073 131.391 -966.288 GPRESSAVG: 3745500 677.773 -101.454 64.3052 -81.9482 356.725 121.665 77.35 124.588 -969.857 ENERGY: 3745500 6373.9031 12353.7022 4982.7745 256.8920 -113186.5461 921.9546 1.5757 0.0000 35454.0662 -52841.6779 310.6265 -88295.7441 -52649.6613 311.4395 -12679.3270 -292.4329 454893.2887 18.5552 21.5469 SMD 3745600 -12.366 -6.13514 -31.9819 0 0 -33.3935 PRESSURE: 3745600 -11055.5 -65.5441 90.2643 -65.5441 -11343.5 163.048 106.95 163.936 -13006.5 GPRESSURE: 3745600 1286.67 -138.9 100.159 -200.157 874.55 45.361 136.978 244.953 -716.916 PRESSAVG: 3745600 780.522 -207.847 132.31 -207.847 446.892 58.9401 149.694 60.3308 -1049.58 GPRESSAVG: 3745600 779.047 -213.724 136.755 -190.123 437.33 51.2019 157.757 62.08 -1044.66 ENERGY: 3745600 6414.6275 12301.0440 5077.5681 264.1331 -113598.0283 1385.0119 3.2695 0.0000 35406.8773 -52745.4969 310.2130 -88152.3742 -52567.1156 311.0811 -11801.8513 481.4348 454331.1978 59.2773 57.2387 SMD 3745700 -12.2074 -5.98713 -31.8631 0 0 -75.011 PRESSURE: 3745700 -11975.3 173.864 -14.3716 173.864 -11917.4 -141.811 -0.799808 -135.575 -13131.2 GPRESSURE: 3745700 446.033 130.068 -66.5924 -44.2265 270.31 45.0815 185.495 13.4852 -1063.95 PRESSAVG: 3745700 672.688 -46.7486 77.6159 -46.7486 398.64 60.9929 91.0466 63.533 -1042.21 GPRESSAVG: 3745700 671.287 -39.2359 77.1588 -58.1101 402.97 69.9698 87.6739 60.1093 -1050.63 ENERGY: 3745700 6437.0375 12320.7472 5040.4713 248.1900 -112996.4476 844.9997 2.7655 0.0000 35356.0095 -52746.2269 309.7674 -88102.2364 -52562.3743 311.0161 -12341.3007 -115.8681 455185.8707 9.7073 7.8753 SMD 3745800 -11.9178 -6.55496 -32.266 0 -0 64.6133 PRESSURE: 3745800 -11969.9 -186.058 -1.72547 -186.058 -11695.3 -79.6426 4.95261 -74.2355 -13639.2 GPRESSURE: 3745800 475.793 -107.502 152.502 -22.7625 452.37 -182.811 181.245 3.81971 -1017.85 PRESSAVG: 3745800 703.77 -7.14511 85.6724 -7.14511 492.045 4.26773 95.097 11.6466 -1153.87 GPRESSAVG: 3745800 703.078 -3.933 78.4041 0.83124 503.388 0.602305 89.2759 15.4026 -1146.58 ENERGY: 3745800 6509.5422 12353.9993 5096.0930 232.4049 -113291.4937 1077.6053 1.4331 0.0000 35314.5917 -52705.8242 309.4045 -88020.4159 -52523.7009 311.1671 -12434.7876 -29.8938 454948.0761 13.9825 19.9624 SMD 3745900 -11.5292 -6.60872 -32.3103 0 -0 79.6501 PRESSURE: 3745900 -11578.4 207.959 499.201 207.959 -11408.1 -142.955 507.736 -137.791 -13073.8 GPRESSURE: 3745900 601.251 44.2994 334.509 130.814 502.125 -146.203 238.931 33.2562 -914.382 PRESSAVG: 3745900 578.747 -23.9166 162.568 -23.9166 364.516 -1.3918 170.943 4.98043 -949.418 GPRESSAVG: 3745900 575.849 -24.6598 166.091 -33.6379 353.074 -1.37458 165.701 5.22959 -943.908 ENERGY: 3745900 6390.6487 12361.4402 5034.0710 236.9822 -113147.9297 1077.9812 1.3424 0.0000 35454.7920 -52590.6720 310.6328 -88045.4640 -52399.7761 310.7239 -12020.1033 62.9982 456218.0063 -2.0518 -4.9949 SMD 3746000 -11.933 -6.71715 -31.9412 0 0 -48.9188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3746000 -11266.5 -169.043 35.2525 -169.043 -12127.6 424.967 51.5972 438.773 -13792.7 GPRESSURE: 3746000 913.259 -234.364 4.7488 -139.128 163.788 488.348 -192.137 437.523 -1504.25 PRESSAVG: 3746000 722.937 -54.2089 -19.4234 -54.2089 364.488 -15.389 -8.77922 -7.01037 -1060.58 GPRESSAVG: 3746000 720.026 -59.9476 -16.8131 -50.6791 372.332 -9.05657 -11.6044 -0.967058 -1074.38 TIMING: 3746000 CPU: 57081.3, 0.0228503/step Wall: 57081.3, 0.0228503/step, 22.2981 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3746000 6362.4557 12308.7873 5066.0467 253.9070 -113222.0892 1195.9109 2.5273 0.0000 35307.8287 -52724.6256 309.3452 -88032.4543 -52540.3700 311.4077 -12395.5837 -142.4008 455628.9209 8.9499 5.9940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3746000 WRITING COORDINATES TO DCD FILE AT STEP 3746000 WRITING COORDINATES TO RESTART FILE AT STEP 3746000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3746000 FINISHED WRITING RESTART VELOCITIES SMD 3746100 -12.1876 -6.96445 -31.7188 0 0 -126.514 PRESSURE: 3746100 -10942.6 30.6054 32.1732 30.6054 -10834.4 162.806 57.1917 179.315 -12513.5 GPRESSURE: 3746100 1094.15 87.4153 36.4987 39.3725 875.983 176.478 -76.7575 266.088 -592.448 PRESSAVG: 3746100 658.467 -19.8659 57.135 -19.8659 473.087 12.3246 78.7456 27.9298 -1103.07 GPRESSAVG: 3746100 668.478 -17.8897 53.7208 -20.5518 462.708 22.2638 85.0677 17.9826 -1092.79 ENERGY: 3746100 6440.6162 12273.7690 5096.1326 252.5147 -113197.4860 1205.0281 3.1513 0.0000 35325.5689 -52600.7053 309.5007 -87926.2742 -52417.7367 311.3017 -11430.1740 459.2283 455451.2266 9.4963 12.7979 SMD 3746200 -12.4269 -6.84742 -32.1027 0 -0 6.49394 PRESSURE: 3746200 -11410.7 -43.6756 228.578 -43.6756 -11328.2 57.2746 250.254 75.5342 -13304.2 GPRESSURE: 3746200 477.457 -152.303 235.978 -32.1706 288.183 190.52 119.587 343.806 -1386.96 PRESSAVG: 3746200 648.381 15.0677 109.736 15.0677 383.275 -31.5793 132.543 -10.6212 -1061.97 GPRESSAVG: 3746200 645.208 7.08664 108.422 9.61698 390.813 -38.4097 140.896 -7.20326 -1065.07 ENERGY: 3746200 6480.2061 12246.2212 5047.2516 257.9511 -113199.6722 1164.7394 3.1803 0.0000 35396.6181 -52603.5045 310.1232 -88000.1226 -52417.1771 310.6379 -12014.3736 -207.1061 455831.9656 -10.1044 -9.6830 SMD 3746300 -12.3491 -6.67957 -32.0358 0 0 -17.1021 PRESSURE: 3746300 -11793.7 -133.073 32.6824 -133.073 -11781.1 273.117 63.4065 285.271 -13295.2 GPRESSURE: 3746300 710.298 -150.128 50.4655 8.23256 507.537 138.37 177.543 198.28 -980.799 PRESSAVG: 3746300 633.071 -31.5209 142.574 -31.5209 447.969 -34.4259 168.822 -21.3878 -1025.28 GPRESSAVG: 3746300 634.32 -26.6297 141.929 -28.3374 447.994 -37.6386 161.347 -20.6243 -1012.71 ENERGY: 3746300 6559.2755 12158.1635 5107.4451 242.7982 -113146.5250 1196.7807 4.0451 0.0000 35255.6154 -52622.4014 308.8878 -87878.0168 -52443.4519 310.6722 -12290.0090 79.0123 455679.8757 18.5861 23.2025 SMD 3746400 -12.0842 -6.90787 -32.0022 0 0 -29.1126 PRESSURE: 3746400 -12410.2 69.0065 234.184 69.0065 -11431.5 -7.05846 258.363 -1.54821 -13298.5 GPRESSURE: 3746400 354.893 -7.04328 163.589 119.527 482.112 40.8073 246.966 -50.038 -802.073 PRESSAVG: 3746400 492.045 25.2422 107.472 25.2422 502.633 16.7823 135.65 26.0244 -1048.94 GPRESSAVG: 3746400 494.068 26.3943 112.105 25.3022 508.205 14.8935 129.632 28.711 -1051.5 ENERGY: 3746400 6373.4090 12329.2884 5043.7240 252.0994 -113026.6711 989.8113 3.1695 0.0000 35422.0139 -52613.1557 310.3457 -88035.1696 -52423.1612 310.8163 -12380.0514 11.6442 455532.0724 -18.0872 -16.4077 SMD 3746500 -11.9985 -6.68801 -32.1252 0 -0 13.2614 PRESSURE: 3746500 -11716.5 -164.507 230.857 -164.507 -12282.6 368.352 253.6 365.809 -12953.7 GPRESSURE: 3746500 676.879 -26.727 171.138 -129.231 321.709 81.0599 102.141 128.147 -594.632 PRESSAVG: 3746500 623.035 -155.646 60.8966 -155.646 411.527 26.07 85.8077 29.1171 -1109.26 GPRESSAVG: 3746500 614.954 -151.173 64.4265 -152.733 397.092 28.4044 84.8481 24.2716 -1106.32 ENERGY: 3746500 6407.3770 12327.1492 5027.4288 243.5136 -113333.3801 1348.8081 3.0346 0.0000 35398.9959 -52577.0727 310.1440 -87976.0687 -52395.7744 311.0409 -12317.6370 134.6518 455801.7628 -24.8999 -31.4255 SMD 3746600 -11.8534 -6.58344 -32.2982 0 -0 73.0163 PRESSURE: 3746600 -11914.8 -63.8465 -62.401 -63.8465 -12672.7 -171.647 -39.7479 -174.972 -14490.3 GPRESSURE: 3746600 228.848 -73.2895 40.3713 -174.2 -111.576 -8.30733 136.889 -159.902 -2004.44 PRESSAVG: 3746600 687.832 -150.039 65.5245 -150.039 477.361 -8.70881 87.2622 -11.9671 -1075.63 GPRESSAVG: 3746600 691.482 -161.778 71.2201 -146.46 480.929 -13.7733 99.9044 -10.5466 -1085.42 ENERGY: 3746600 6351.1003 12436.9340 5021.1846 253.5685 -113122.0092 941.3386 2.7622 0.0000 35503.2708 -52611.8502 311.0576 -88115.1210 -52421.0672 310.9302 -13025.9379 -629.0556 456896.8009 29.8531 28.9980 SMD 3746700 -11.9722 -6.47327 -32.1021 0 -0 4.54563 PRESSURE: 3746700 -11681.5 -187.75 33.6078 -187.75 -12188.5 -382.976 53.1669 -382.339 -13503.1 GPRESSURE: 3746700 373.031 32.9744 305.279 10.5422 191.297 -149.375 138.733 -384.389 -1248.95 PRESSAVG: 3746700 685.887 -135.955 76.6775 -135.955 394.101 8.70693 100.428 8.9206 -1066.76 GPRESSAVG: 3746700 683.569 -129.49 64.1893 -124.527 400.645 16.6914 92.547 13.0028 -1068.67 ENERGY: 3746700 6463.1197 12290.7097 4988.9446 254.5526 -113164.7925 1083.4982 2.4771 0.0000 35404.5471 -52676.9435 310.1926 -88081.4906 -52485.3360 310.9126 -12457.6841 -228.2074 455344.9120 4.4086 5.1814 SMD 3746800 -12.161 -5.92488 -31.5638 0 0 -182.815 PRESSURE: 3746800 -10810.8 -228.726 257.472 -228.726 -10968.2 -129.122 271.363 -122.577 -12758.7 GPRESSURE: 3746800 1234.56 -196.931 182.487 -78.0106 1060.64 -194.368 286.675 -148.025 -700.374 PRESSAVG: 3746800 666.403 -73.9568 39.8936 -73.9568 374.66 47.8975 55.8141 48.9164 -1060.36 GPRESSAVG: 3746800 664.211 -65.5399 41.0515 -92.8493 361.706 31.817 55.4918 49.0473 -1056.59 ENERGY: 3746800 6381.9469 12353.1529 5055.0451 267.0178 -113364.0832 1237.4175 1.2864 0.0000 35453.1473 -52615.0692 310.6184 -88068.2165 -52430.7202 310.8005 -11512.5738 531.6084 454470.9015 -6.4338 -10.2233 SMD 3746900 -12.1969 -6.00782 -32.1353 0 -0 15.405 PRESSURE: 3746900 -11377.4 -293.586 15.7195 -293.586 -11888.6 309.388 24.8901 308.444 -12696.6 GPRESSURE: 3746900 833.747 -199.227 -16.7509 -343.794 451.088 80.6194 147.671 28.1442 -761.613 PRESSAVG: 3746900 744.402 -94.9929 -22.0446 -94.9929 394.495 13.4599 -11.1626 18.7857 -1165.91 GPRESSAVG: 3746900 752.678 -101.277 -17.3056 -97.7136 399.812 15.3043 -6.68282 9.97141 -1162.82 ENERGY: 3746900 6391.3780 12321.7217 5035.9107 245.9966 -113110.4485 1120.9683 1.2358 0.0000 35402.0208 -52591.2166 310.1705 -87993.2374 -52403.5184 310.8329 -11987.5003 174.4073 455026.7278 -9.0049 -3.4431 SMD 3747000 -12.2429 -6.63922 -32.0063 0 0 -29.7827 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3747000 -11405.3 -232.484 -418.75 -232.484 -12012.9 378.93 -411.392 370.148 -12752.2 GPRESSURE: 3747000 567.89 -234.181 -203.438 -74.4888 175.248 289.886 -195.133 21.4361 -800.322 PRESSAVG: 3747000 599.215 -197.131 -61.5236 -197.131 473.123 74.4539 -53.5503 70.0068 -1009.43 GPRESSAVG: 3747000 595.605 -189.752 -58.8742 -190.34 476.967 79.1611 -51.8977 74.8154 -1015.62 TIMING: 3747000 CPU: 57104.2, 0.0229182/step Wall: 57104.2, 0.0229182/step, 22.358 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3747000 6436.0078 12437.4264 5004.1206 275.0535 -113189.3052 1043.2655 1.1581 0.0000 35496.7342 -52495.5390 311.0003 -87992.2733 -52310.4592 311.8170 -12056.8033 -19.0610 455078.9658 20.9678 18.9854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3747000 WRITING COORDINATES TO DCD FILE AT STEP 3747000 WRITING COORDINATES TO RESTART FILE AT STEP 3747000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3747000 FINISHED WRITING RESTART VELOCITIES SMD 3747100 -11.9498 -6.28656 -32.3244 0 -0 80.3875 PRESSURE: 3747100 -11224.9 -207.447 -0.378084 -207.447 -11299.1 -138.589 5.80383 -137.46 -12539.7 GPRESSURE: 3747100 1056.19 -77.9056 262.89 -54.7686 594.955 39.7616 28.8199 -5.47462 -679.161 PRESSAVG: 3747100 602.704 -169.561 -73.0318 -169.561 325.71 -8.02359 -67.4246 -10.4163 -919.808 GPRESSAVG: 3747100 603.071 -171.013 -77.8244 -156.983 325.854 -8.50161 -77.6376 -18.5035 -916.886 ENERGY: 3747100 6336.1890 12207.8798 5076.1345 234.8990 -113179.4814 1248.6864 1.0177 0.0000 35456.6238 -52618.0512 310.6489 -88074.6750 -52426.2663 311.3581 -11687.8724 323.9933 455421.9834 2.8685 4.0132 SMD 3747200 -11.8256 -6.51898 -32.1094 0 -0 5.33494 PRESSURE: 3747200 -11622.6 -184.099 -417.232 -184.099 -12329.7 7.16071 -416.201 5.4238 -13103.3 GPRESSURE: 3747200 675.677 -41.4327 -62.0757 -161.098 -138.892 -108.283 -242.482 114.976 -993.761 PRESSAVG: 3747200 621.984 -35.7929 -44.458 -35.7929 386.286 -18.5483 -39.6878 -19.444 -979.353 GPRESSAVG: 3747200 633.452 -51.4571 -42.3648 -47.8224 379.915 -8.48729 -38.7296 -24.1451 -978.815 ENERGY: 3747200 6415.9459 12197.2316 5073.7984 245.4209 -113335.3308 1236.3786 0.2044 0.0000 35504.2595 -52662.0915 311.0662 -88166.3509 -52470.7909 310.1984 -12351.8786 -152.3251 455641.8090 9.6391 11.5175 LDB: ============= START OF LOAD BALANCING ============== 57116.4 LDB: ============== END OF LOAD BALANCING =============== 57116.4 SMD 3747300 -11.8994 -6.43192 -31.9086 0 0 -64.7525 PRESSURE: 3747300 -11776.5 -325.716 -334.165 -325.716 -11879.3 -218.419 -333.924 -215.393 -13884.5 GPRESSURE: 3747300 540.079 -206.572 -200.796 -327.821 110.243 -220.599 -152.15 -287.346 -1616.4 PRESSAVG: 3747300 694.932 -83.974 -92.0813 -83.974 262.325 -113.451 -93.6984 -113.306 -938.312 GPRESSAVG: 3747300 694.156 -72.6267 -89.4809 -83.6908 269.127 -123.63 -89.6333 -103.026 -941.652 ENERGY: 3747300 6372.0212 12402.3188 5045.0223 236.2525 -113137.6748 957.4530 0.8306 0.0000 35477.7801 -52645.9963 310.8342 -88123.7764 -52455.4218 311.0502 -12513.4299 -322.0275 455488.9135 6.3149 7.2102 LDB: ============= START OF LOAD BALANCING ============== 57118.7 LDB: TIME 57118.7 LOAD: AVG 1.51471 MAX 1.56057 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23201 LDB: TIME 57118.7 LOAD: AVG 1.51471 MAX 1.56057 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23201 LDB: ============== END OF LOAD BALANCING =============== 57118.7 SMD 3747400 -12.4357 -5.90609 -31.7775 0 0 -110.635 PRESSURE: 3747400 -11863.6 -19.5848 15.4917 -19.5848 -11682.8 -333.605 21.9998 -330.992 -13349.3 GPRESSURE: 3747400 653.657 57.2755 70.5773 12.5247 661.352 -163.594 -38.9235 -128.997 -1074.45 PRESSAVG: 3747400 826.667 -128.923 -33.6353 -128.923 285.492 -96.652 -30.7943 -90.957 -1208.09 GPRESSAVG: 3747400 815.008 -128.765 -41.9125 -130.987 290.379 -91.6294 -35.4733 -81.9091 -1204.8 ENERGY: 3747400 6467.8544 12235.1009 5099.4474 254.6387 -113223.3559 1262.5173 1.3312 0.0000 35334.2690 -52568.1970 309.5769 -87902.4661 -52376.6869 310.7795 -12298.5545 80.1853 454515.4149 -31.9786 -33.1387 SMD 3747500 -12.2725 -5.61069 -31.2507 0 0 -293.997 PRESSURE: 3747500 -12082.6 -185.87 78.2336 -185.87 -12201.7 -294.963 98.7557 -302.129 -13044.9 GPRESSURE: 3747500 662.738 -263.474 68.3943 -134.577 204.771 -256.588 -182.565 -71.9057 -819.254 PRESSAVG: 3747500 703.455 -172.558 -26.3403 -172.558 294.041 -146.184 -12.7215 -144.693 -950.828 GPRESSAVG: 3747500 706.227 -173.739 -37.4743 -175.735 291.012 -153.314 -9.6314 -143.846 -948.449 ENERGY: 3747500 6445.6063 12291.4382 5048.4459 248.8073 -113511.6270 1166.7022 1.9623 0.0000 35665.3318 -52643.3330 312.4775 -88308.6648 -52451.7513 310.8693 -12443.0692 16.0848 454628.0646 15.5556 16.2635 SMD 3747600 -12.3431 -5.75926 -31.2946 0 0 -279.088 PRESSURE: 3747600 -11395.2 -188.301 7.37261 -188.301 -11591.1 21.4996 28.2864 16.8787 -12502 GPRESSURE: 3747600 1104.65 -54.8657 155.26 -128.546 641.11 38.3949 297.415 49.8851 -352.143 PRESSAVG: 3747600 701.425 -120.517 -44.4266 -120.517 415.261 -54.678 -24.5531 -61.96 -1099.06 GPRESSAVG: 3747600 700.616 -116.658 -36.5541 -117.075 413.58 -46.0529 -29.7356 -67.7042 -1106.23 ENERGY: 3747600 6376.9095 12291.2753 5043.3363 231.7715 -113441.0968 1384.1695 1.7126 0.0000 35443.3132 -52668.6089 310.5323 -88111.9221 -52480.9775 310.4263 -11829.4233 464.5373 454832.3123 5.8765 2.6555 SMD 3747700 -12.3115 -6.15211 -31.8966 0 0 -70.3162 PRESSURE: 3747700 -12019.7 -54.03 -66.1074 -54.03 -12466.6 -343.777 -50.5949 -346.879 -13339.3 GPRESSURE: 3747700 275.409 -156.401 -21.4613 -67.037 -250.911 -80.7729 76.9148 -138.577 -1203.69 PRESSAVG: 3747700 645.298 -86.0245 17.8952 -86.0245 449.034 -124.489 35.9625 -131.638 -1023.82 GPRESSAVG: 3747700 642.497 -86.8025 19.4731 -84.5142 455.008 -137.228 51.3469 -128.594 -1029.54 ENERGY: 3747700 6389.2061 12326.1636 5012.0399 246.7286 -113475.4879 1221.5057 1.1239 0.0000 35528.3043 -52750.4156 311.2769 -88278.7200 -52557.8679 311.0252 -12608.5558 -393.0649 454805.8589 23.5026 22.6547 SMD 3747800 -12.3624 -5.8797 -31.8307 0 0 -93.5656 PRESSURE: 3747800 -11453.8 356.682 -37.2679 356.682 -11538.1 -69.013 -15.3608 -75.9958 -12764.3 GPRESSURE: 3747800 546.313 -200.31 -2.18004 93.2917 591.756 -73.2393 10.9278 96.6387 -670.077 PRESSAVG: 3747800 569.354 46.6141 29.8298 46.6141 470.111 -39.64 46.1685 -43.2661 -1090.79 GPRESSAVG: 3747800 573.942 46.3914 34.7223 42.7293 463.457 -35.071 36.0525 -51.5855 -1081.81 ENERGY: 3747800 6375.3401 12381.2060 5021.8884 247.9424 -113480.1521 1286.3550 2.3288 0.0000 35417.6133 -52747.4782 310.3071 -88165.0915 -52558.9333 310.9231 -11918.7376 155.9975 454212.5084 -17.1090 -14.8027 SMD 3747900 -12.3557 -6.16509 -31.6757 0 0 -147.742 PRESSURE: 3747900 -11974.9 14.459 67.6552 14.459 -12089.5 -203.21 94.1469 -215.914 -13450.6 GPRESSURE: 3747900 107.719 -5.48269 59.0185 -129.49 279.15 -101.317 42.6809 121.492 -1374.11 PRESSAVG: 3747900 621.139 35.357 45.5895 35.357 485.249 -28.3154 69.0708 -34.4799 -1082.72 GPRESSAVG: 3747900 612 34.7738 42.1442 44.2225 488.242 -21.3403 67.5711 -38.2054 -1075.42 ENERGY: 3747900 6342.7465 12401.8166 5047.8968 245.4326 -113168.2130 1009.3955 3.1382 0.0000 35320.7164 -52797.0705 309.4581 -88117.7869 -52603.6571 310.2331 -12505.0277 -329.0790 455186.2463 7.8881 8.2740 SMD 3748000 -12.2458 -6.03022 -31.8181 0 0 -98.6143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3748000 -11968.5 -33.6112 143.37 -33.6112 -12012.3 -275.632 170.615 -291.431 -13495.5 GPRESSURE: 3748000 269.048 -350.284 47.4494 -58.7227 567.818 -308.321 301.661 -153.394 -1248.58 PRESSAVG: 3748000 518.423 57.7746 15.4392 57.7746 441.546 -100.396 42.3851 -116.688 -1030.36 GPRESSAVG: 3748000 525.957 54.6232 17.4838 61.5619 437.665 -110.237 38.5357 -104.77 -1032.85 TIMING: 3748000 CPU: 57127.2, 0.022971/step Wall: 57127.2, 0.022971/step, 22.4031 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3748000 6390.5271 12350.9327 4999.4519 242.3797 -113364.9677 1268.7228 3.8916 0.0000 35339.3541 -52769.7079 309.6214 -88109.0620 -52588.7717 310.6653 -12492.1127 -137.2388 454983.9997 -23.4625 -23.0750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3748000 WRITING COORDINATES TO DCD FILE AT STEP 3748000 WRITING COORDINATES TO RESTART FILE AT STEP 3748000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3748000 FINISHED WRITING RESTART VELOCITIES SMD 3748100 -12.2171 -6.24848 -31.876 0 0 -78.8419 PRESSURE: 3748100 -10848.5 -7.79685 -15.5156 -7.79685 -11766.3 74.8866 6.47906 53.5509 -13162.2 GPRESSURE: 3748100 1323.29 -52.7263 -153.267 -84.2222 538.716 -44.7059 -28.806 13.6187 -995.571 PRESSAVG: 3748100 602.764 36.0813 48.8251 36.0813 579.335 -8.49692 73.2683 -25.9336 -1180.9 GPRESSAVG: 3748100 600.681 36.6489 53.9748 24.8806 576.167 -7.6282 83.7431 -23.8092 -1190.21 ENERGY: 3748100 6385.2286 12492.0713 5045.2958 233.4630 -113370.4094 1008.7848 2.8129 0.0000 35430.7949 -52771.9582 310.4226 -88202.7531 -52586.1647 310.4945 -11925.6560 288.8118 454005.8402 0.4011 -4.4541 SMD 3748200 -12.3812 -6.22367 -31.9158 0 0 -65.3652 PRESSURE: 3748200 -11357.1 199.924 -17.1051 199.924 -11948.8 -193.071 1.9364 -205.222 -13534 GPRESSURE: 3748200 707.38 146.156 -155.194 137.286 441.414 -33.6159 20.0275 -53.6465 -1283.44 PRESSAVG: 3748200 640.47 85.4504 62.2067 85.4504 487.244 -12.7461 82.7051 -28.2894 -1196.12 GPRESSAVG: 3748200 630.167 84.0773 58.4616 83.6631 493.248 -5.19299 79.5857 -30.8613 -1191.24 ENERGY: 3748200 6561.5242 12289.6829 5019.6915 246.0086 -113282.2419 993.7617 2.1990 0.0000 35389.5963 -52779.7778 310.0616 -88169.3740 -52588.6831 310.7473 -12279.9618 -44.8821 453683.7478 -22.8032 -22.6100 SMD 3748300 -12.5645 -6.12065 -32.0641 0 0 -14.2047 PRESSURE: 3748300 -11608.1 -135.48 -557.179 -135.48 -11766.3 -220.076 -546.041 -230.181 -13490.2 GPRESSURE: 3748300 467.241 133.16 -411.932 -125.731 483.624 -121.771 -276.312 -86.4903 -1298.98 PRESSAVG: 3748300 606.44 -43.4162 17.8158 -43.4162 493.421 -35.3061 32.5039 -44.8789 -1039.31 GPRESSAVG: 3748300 612.104 -39.1411 24.2308 -39.9626 499.298 -36.9865 30.7788 -47.2485 -1046.06 ENERGY: 3748300 6402.4318 12421.1016 5092.0210 253.5858 -113437.3063 1233.4787 1.5871 0.0000 35275.0652 -52758.0352 309.0582 -88033.1004 -52569.7023 310.7230 -12288.1894 -116.0390 453078.7773 20.1847 21.7791 SMD 3748400 -12.5148 -6.31031 -32.0157 0 0 -31.3861 PRESSURE: 3748400 -11819.3 -460.104 -246.514 -460.104 -11778.7 103.767 -234.764 84.9972 -13178.4 GPRESSURE: 3748400 627.946 -371.11 -224.679 -209.261 514.825 96.9553 -177.561 -9.41567 -767.328 PRESSAVG: 3748400 607.124 -116.745 50.0976 -116.745 506.806 -19.6016 60.9114 -32.0913 -1067.86 GPRESSAVG: 3748400 617.815 -121.71 36.4547 -115.561 495.519 -18.1347 53.7804 -28.2664 -1057.62 ENERGY: 3748400 6430.4652 12356.4922 5055.9024 259.8997 -113286.9128 996.3948 1.6568 0.0000 35338.9908 -52847.1109 309.6183 -88186.1017 -52666.6628 310.2400 -12258.8022 125.1475 453064.8961 15.3567 18.5705 SMD 3748500 -12.2755 -6.29634 -32.1313 0 -0 8.45169 PRESSURE: 3748500 -11782.9 8.16731 258.294 8.16731 -11268.1 -46.1548 269.573 -56.0715 -13367.9 GPRESSURE: 3748500 679.581 -92.5199 90.1167 -19.4353 743.074 -36.6753 113.991 70.4189 -1153.83 PRESSAVG: 3748500 699.793 -128.773 35.3016 -128.773 396.109 47.3293 44.706 32.0235 -1134.34 GPRESSAVG: 3748500 692.542 -125.315 28.93 -133.92 405.832 54.6047 55.1538 21.9727 -1137.76 ENERGY: 3748500 6428.7810 12299.3369 5009.0626 229.1022 -113308.4393 1279.9845 0.7817 0.0000 35249.3606 -52812.0297 308.8330 -88061.3904 -52632.1937 310.7071 -12139.6635 89.6066 453287.4438 -12.8136 -13.1293 SMD 3748600 -12.4255 -6.12337 -31.881 0 0 -78.8748 PRESSURE: 3748600 -11346.5 97.882 -275.753 97.882 -11824.4 -355.314 -259.381 -352.389 -13628.9 GPRESSURE: 3748600 999.788 146.791 -139.38 87.7594 253.833 -58.9246 -135.28 96.3726 -1099.22 PRESSAVG: 3748600 759.3 -40.3498 19.2953 -40.3498 449.61 -14.4613 34.7462 -17.4937 -1249.72 GPRESSAVG: 3748600 763.705 -45.4858 24.6838 -29.4876 443.028 -22.5486 30.7176 -10.1565 -1249.75 ENERGY: 3748600 6370.5802 12319.6371 5022.4154 258.1047 -113586.5232 1269.1818 1.7415 0.0000 35594.6454 -52750.2172 311.8581 -88344.8626 -52562.3463 310.4374 -12266.5763 51.4679 454641.7888 -13.6033 -14.3380 SMD 3748700 -12.3004 -6.16084 -32.3729 0 -0 91.6804 PRESSURE: 3748700 -10982.5 -13.4969 -151.672 -13.4969 -11702 -460.658 -141.315 -451.893 -13729.9 GPRESSURE: 3748700 1110.04 36.2364 104.226 -164.962 616.119 -241.842 -86.8389 28.7043 -1188.56 PRESSAVG: 3748700 816.196 -2.31421 -17.4462 -2.31421 368.055 -113.91 -3.48557 -105.49 -1225.99 GPRESSAVG: 3748700 818.537 4.71635 -7.4973 -6.31626 368.502 -112.815 -4.04759 -109.045 -1226.91 ENERGY: 3748700 6490.4015 12373.3453 5006.0796 249.2271 -113559.4265 1319.1203 1.9041 0.0000 35379.3612 -52739.9873 309.9720 -88119.3485 -52554.4048 311.1184 -12138.1513 179.2000 453722.6217 -13.9138 -13.2894 SMD 3748800 -12.1994 -5.95086 -32.2362 0 -0 43.8368 PRESSURE: 3748800 -11530.1 -101.966 -333.453 -101.966 -12107.5 -402.192 -323.172 -399.858 -13726.9 GPRESSURE: 3748800 694.454 -137.783 -172.18 -251.188 81.2897 -278.858 -3.19417 -304.554 -1383.44 PRESSAVG: 3748800 892.131 -49.3214 -11.5314 -49.3214 326.717 -155.019 -1.63539 -149.588 -1246.08 GPRESSAVG: 3748800 885.753 -53.3899 -13.8714 -46.3566 318.784 -155.801 4.57457 -149.739 -1247.02 ENERGY: 3748800 6351.2346 12322.9598 5018.6788 245.6604 -113392.1996 1099.6283 2.2224 0.0000 35570.3690 -52781.4462 311.6455 -88351.8152 -52591.9696 311.1938 -12454.8224 -202.5660 454191.1213 -9.0770 -14.1605 SMD 3748900 -12.3396 -6.4804 -32.0489 0 0 -21.5855 PRESSURE: 3748900 -11051.4 -281.588 -255.945 -281.588 -11576.1 -252.912 -245.969 -257.505 -13424.6 GPRESSURE: 3748900 893.121 -107.887 22.8282 -110.976 400.202 -230.748 -80.0087 -23.3393 -1290.69 PRESSAVG: 3748900 856.422 -101.294 -58.2306 -101.294 451.705 -2.95283 -49.099 -8.37786 -1307.28 GPRESSAVG: 3748900 853.954 -89.6759 -56.27 -115.308 452.082 1.7926 -45.4192 -1.66466 -1303.04 ENERGY: 3748900 6462.2065 12343.9539 5021.9176 259.2882 -113385.4353 1074.7806 1.2359 0.0000 35376.2035 -52845.8491 309.9443 -88222.0526 -52660.8890 310.6001 -12017.4086 0.8785 454584.8488 0.2825 0.9973 SMD 3749000 -12.3398 -6.46835 -32.222 0 -0 38.2213 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3749000 -10909.9 -7.90893 -190.782 -7.90893 -11849.2 -248.559 -179.07 -244.305 -13447.9 GPRESSURE: 3749000 844.025 -24.7503 52.8324 -37.1777 190.398 -257.966 18.0478 -207.429 -1470.4 PRESSAVG: 3749000 771.993 -116.415 -34.8479 -116.415 457.334 -4.22163 -21.8192 -2.62678 -1171.84 GPRESSAVG: 3749000 773.224 -115.779 -32.2306 -103.739 464.034 -10.1121 -29.6658 5.92259 -1172.43 TIMING: 3749000 CPU: 57150.1, 0.0228793/step Wall: 57150.1, 0.0228793/step, 22.3073 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3749000 6461.4449 12271.7019 5082.4000 249.6290 -113688.2059 1304.0060 1.3418 0.0000 35465.7479 -52851.9344 310.7288 -88317.6822 -52663.3132 310.7602 -12069.0211 -145.3246 454140.7570 19.1626 21.6103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3749000 WRITING COORDINATES TO DCD FILE AT STEP 3749000 WRITING COORDINATES TO RESTART FILE AT STEP 3749000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3749000 FINISHED WRITING RESTART VELOCITIES SMD 3749100 -12.5205 -6.15878 -31.9468 0 0 -57.7368 PRESSURE: 3749100 -10727 135.271 231.778 135.271 -11249.6 -218.328 241.709 -223.923 -12951.6 GPRESSURE: 3749100 1299.96 132.335 113.819 89.337 792.543 -104.151 401.044 -118.94 -749.061 PRESSAVG: 3749100 782.479 12.5803 1.61136 12.5803 417.546 -36.1148 11.4473 -40.0762 -1184.31 GPRESSAVG: 3749100 786.744 1.07312 2.82444 -0.60193 420.008 -29.9403 10.3535 -48.8681 -1178.23 ENERGY: 3749100 6436.1914 12164.4708 5035.6787 238.9083 -113334.9048 1098.8781 1.8014 0.0000 35522.8998 -52836.0762 311.2296 -88358.9760 -52653.4317 310.7311 -11642.7503 447.8131 453684.4020 5.2385 9.5077 SMD 3749200 -12.6134 -5.97367 -31.8916 0 0 -77.2531 PRESSURE: 3749200 -11804.1 -308.521 133.721 -308.521 -11872.9 9.9146 154.905 6.56781 -13999.5 GPRESSURE: 3749200 256.568 -25.9864 63.1622 -177.895 48.9412 74.3007 156.649 -50.1534 -1706.84 PRESSAVG: 3749200 768.149 -147.691 86.6657 -147.691 524.985 -78.2363 104.545 -83.5185 -1257.81 GPRESSAVG: 3749200 772.824 -145.161 75.9803 -140.443 519.932 -88.9868 112.304 -80.9545 -1258.54 ENERGY: 3749200 6475.9611 12251.1130 5083.5342 263.3588 -112932.9348 776.3984 2.5697 0.0000 35322.8989 -52757.1006 309.4773 -88079.9995 -52571.6671 310.4577 -12558.8364 -467.1095 454933.6257 11.7760 11.4047 SMD 3749300 -12.8129 -5.77283 -32.0371 0 0 -27.0601 PRESSURE: 3749300 -11286.6 -128.178 186.638 -128.178 -11618.7 18.5005 196.558 23.8018 -13742.3 GPRESSURE: 3749300 972.574 -90.7248 36.9875 -126.247 498.704 189.984 124.901 87.0023 -1241.96 PRESSAVG: 3749300 859.347 -70.334 132.641 -70.334 508.367 142.496 147.486 145.363 -1335.94 GPRESSAVG: 3749300 853.477 -71.4146 126.807 -66.5067 521.24 150.432 139.823 144.743 -1333.46 ENERGY: 3749300 6399.5142 12384.2053 5021.4066 245.7674 -113465.5828 1263.1164 1.9865 0.0000 35356.0751 -52793.5112 309.7679 -88149.5863 -52604.8855 310.9407 -12215.8919 76.4384 454353.0698 10.5897 13.7525 SMD 3749400 -12.2925 -5.88738 -32.1842 0 -0 23.6996 PRESSURE: 3749400 -11910.5 -209.284 -101.058 -209.284 -11750.6 -130.234 -87.5386 -135.654 -14287 GPRESSURE: 3749400 488.36 -294.076 -11.5197 -332.003 299.57 -73.1861 38.5357 2.54647 -1690.11 PRESSAVG: 3749400 817.748 -110.049 51.9184 -110.049 392.52 -53.688 63.5625 -56.1203 -1284.44 GPRESSAVG: 3749400 818.44 -106.432 61.3202 -107.336 382.802 -58.9078 60.1483 -50.7725 -1283.94 ENERGY: 3749400 6494.3052 12151.7761 5103.4005 242.5043 -113134.9932 966.3878 2.0679 0.0000 35370.5095 -52804.0418 309.8944 -88174.5513 -52615.4041 310.3092 -12649.3609 -300.7272 455089.2922 -24.7247 -27.5673 SMD 3749500 -12.3332 -6.10695 -32.2454 0 -0 44.5889 PRESSURE: 3749500 -12062.4 -219.9 179.131 -219.9 -12134.8 -106.97 192.174 -123.031 -14205 GPRESSURE: 3749500 184.017 -171.621 105.432 -158.891 129.672 7.40223 296.794 43.7449 -1780.85 PRESSAVG: 3749500 871.278 -130.138 -58.4552 -130.138 323.734 -45.3166 -46.3423 -55.4453 -1193.04 GPRESSAVG: 3749500 871.063 -131.907 -58.2192 -135.529 318.75 -41.42 -47.2419 -57.5614 -1199.71 ENERGY: 3749500 6486.3056 12314.9543 5076.2718 268.8379 -113138.2070 827.0271 3.5392 0.0000 35370.2765 -52790.9946 309.8924 -88161.2711 -52605.2086 309.7338 -12800.7227 -489.0521 454803.7900 0.6570 -3.2977 SMD 3749600 -12.6177 -5.93494 -32.0586 0 0 -20.6234 PRESSURE: 3749600 -11458.1 -117.625 -58.3515 -117.625 -11325.4 -4.04672 -46.9979 -16.9284 -13190.1 GPRESSURE: 3749600 759.109 -15.8769 -26.5541 -86.018 732.359 85.1562 40.4923 273.344 -754.568 PRESSAVG: 3749600 833.063 -73.5068 3.90927 -73.5068 345.723 48.2446 14.8226 35.9015 -1179.89 GPRESSAVG: 3749600 829.373 -74.1683 9.55791 -75.3361 357.809 51.282 19.6415 25.3484 -1174.48 ENERGY: 3749600 6399.1485 12404.3295 5043.3700 259.5253 -113452.5546 1250.5160 2.2483 0.0000 35344.5281 -52748.8889 309.6668 -88093.4170 -52562.9287 311.0830 -11991.1817 245.6331 453924.0897 -0.3681 4.2342 SMD 3749700 -12.57 -5.89043 -31.8601 0 0 -89.9324 PRESSURE: 3749700 -11959.4 -124.137 348.935 -124.137 -12061.6 -151.396 361.022 -167.763 -13310.7 GPRESSURE: 3749700 412.399 -132.899 266.989 -40.223 50.4771 78.0944 214.474 14.6551 -1156.22 PRESSAVG: 3749700 804.313 -112.34 67.851 -112.34 355.42 -2.94141 79.0235 -14.6409 -1098.1 GPRESSAVG: 3749700 812.073 -113.082 59.8378 -116.097 350.16 -18.2175 74.3181 -14.1432 -1106.5 ENERGY: 3749700 6483.8563 12170.0231 5136.2763 261.3276 -112935.1414 896.8730 3.4419 0.0000 35297.4062 -52685.9371 309.2539 -87983.3432 -52494.1057 310.8553 -12443.8684 -231.1146 454986.6109 20.5431 18.5771 SMD 3749800 -12.3485 -6.19659 -31.8452 0 0 -95.4481 PRESSURE: 3749800 -11198.1 -476.92 80.8378 -476.92 -11648.5 -126.02 89.7267 -140.805 -13556.6 GPRESSURE: 3749800 967.019 -324.954 23.4641 -340.444 615.078 -45.9915 4.31579 33.4751 -990.255 PRESSAVG: 3749800 756.613 -153.554 41.3935 -153.554 373.43 -6.31495 51.4889 -22.0969 -1180.78 GPRESSAVG: 3749800 753.859 -161.849 32.4988 -152.511 376.079 7.22226 61.079 -21.8785 -1175.51 ENERGY: 3749800 6472.9024 12222.7566 5064.1516 240.3849 -113475.3476 1161.2685 2.1006 0.0000 35652.6738 -52659.1092 312.3666 -88311.7829 -52471.3129 310.4658 -12134.3997 197.2805 454920.3522 -16.9117 -15.1897 SMD 3749900 -12.4837 -6.10565 -32.0443 0 0 -26.6545 PRESSURE: 3749900 -10737.3 37.7572 -87.7639 37.7572 -12099.7 -224.113 -78.1972 -235.462 -13491.4 GPRESSURE: 3749900 1469.52 70.3125 -163.811 104.834 318.881 -198.026 -129.23 -34.414 -925.695 PRESSAVG: 3749900 842.959 -122.066 -17.8542 -122.066 283.152 -28.6971 -10.1064 -41.0237 -1112.98 GPRESSAVG: 3749900 842.005 -108.197 -13.5459 -120.341 284.576 -35.6907 -16.7643 -38.6101 -1116.09 ENERGY: 3749900 6394.2243 12294.1153 5118.4034 251.3174 -113595.3762 1499.4902 1.8123 0.0000 35298.2696 -52737.7436 309.2615 -88036.0132 -52548.6317 311.2093 -12109.4801 287.5681 455570.6304 4.3760 3.4968 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3750000 -12.5773 -5.83169 -31.5675 0 0 -192.616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3750000 -11962.5 -5.60427 64.8805 -5.60427 -12119.4 -478.779 83.2793 -489.985 -13423.1 GPRESSURE: 3750000 621.689 -217.138 -4.20241 -127.913 266.112 -333.577 212.271 -254.638 -967.311 PRESSAVG: 3750000 791.176 -71.4267 -25.5524 -71.4267 206.3 -16.2193 -11.5646 -23.4066 -1118.91 GPRESSAVG: 3750000 790.812 -77.6595 -15.9101 -66.96 199.257 -16.0805 -7.29751 -22.4397 -1126.54 TIMING: 3750000 CPU: 57173, 0.0229496/step Wall: 57173, 0.0229496/step, 22.3695 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3750000 6440.6663 12229.1182 5064.1735 254.5829 -113309.3580 1041.7203 2.6476 0.0000 35484.2730 -52792.1763 310.8911 -88276.4492 -52607.8008 310.0887 -12501.6448 -26.5033 455417.5143 -40.4786 -45.4902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750000 WRITING COORDINATES TO DCD FILE AT STEP 3750000 WRITING COORDINATES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART VELOCITIES SMD 3750100 -12.6099 -5.86337 -31.6675 0 0 -158.24 PRESSURE: 3750100 -11290.6 80.3734 132.862 80.3734 -11893.6 -302.548 146.503 -312.58 -13297.9 GPRESSURE: 3750100 839.864 107.216 244.137 77.6422 341.901 -219.939 135.287 -41.3841 -997.162 PRESSAVG: 3750100 885.143 -8.56695 27.1703 -8.56695 218.624 -78.9183 42.7999 -87.461 -1088.95 GPRESSAVG: 3750100 881.417 -14.1947 27.7728 -11.18 218.561 -88.4953 40.7908 -74.0771 -1084.82 ENERGY: 3750100 6542.2703 12414.3679 5053.2595 240.9878 -113274.2284 1132.5929 2.5692 0.0000 35133.8786 -52754.3021 307.8212 -87888.1808 -52574.8988 311.1036 -12160.6620 61.5343 454744.3969 4.9398 5.0529 SMD 3750200 -12.283 -5.94126 -31.5613 0 0 -195.475 PRESSURE: 3750200 -11125 -355.638 145.377 -355.638 -12038.4 202.035 149.926 197.363 -13967.6 GPRESSURE: 3750200 828.395 -266.067 56.9711 -260.498 80.4602 171.235 441.513 195.815 -1567.09 PRESSAVG: 3750200 921.296 -97.149 52.8527 -97.149 244.693 -7.4311 61.8456 -17.2726 -1231.3 GPRESSAVG: 3750200 918.92 -86.0908 52.1662 -97.6863 244.372 -1.6586 60.7877 -26.8485 -1229.54 ENERGY: 3750200 6457.7425 12345.8754 5085.7769 255.1013 -113232.0920 992.0624 2.7506 0.0000 35345.8273 -52746.9556 309.6782 -88092.7829 -52558.5825 310.5727 -12376.9821 -219.4113 454751.2874 -21.7689 -22.0838 SMD 3750300 -12.6472 -5.87138 -31.3072 0 0 -284.085 PRESSURE: 3750300 -10726.2 -201.453 277.805 -201.453 -12277.4 -221.076 291.692 -219.099 -12973.1 GPRESSURE: 3750300 871.254 84.0102 -84.3463 -77.2721 -43.0196 -183.334 311.681 -95.1591 -1027.25 PRESSAVG: 3750300 801.592 -128.092 88.4537 -128.092 303.469 24.6322 98.375 22.9905 -1123.92 GPRESSAVG: 3750300 800.184 -132.847 78.7931 -123.544 300.24 26.8058 106.131 20.3094 -1123.03 ENERGY: 3750300 6468.0388 12350.3413 5006.5650 250.6615 -112805.3269 954.2009 2.4148 0.0000 35106.5828 -52666.5219 307.5820 -87773.1047 -52486.2405 309.9254 -11992.2151 -66.3388 455388.1787 -6.2848 -7.5351 SMD 3750400 -12.5519 -6.12757 -31.7999 0 0 -113.272 PRESSURE: 3750400 -10678.5 95.7691 -153.469 95.7691 -11820.9 -144.72 -144.875 -154.567 -13583 GPRESSURE: 3750400 1107.06 -101.598 -180.779 -207.303 405.358 163.963 -7.64266 99.9858 -1472.76 PRESSAVG: 3750400 898.846 -94.4401 122.884 -94.4401 314.334 -23.7126 136.696 -29.7808 -1150.7 GPRESSAVG: 3750400 906.323 -94.5158 139.493 -102.147 315.674 -17.8157 133.171 -31.0645 -1153.87 ENERGY: 3750400 6438.9957 12257.9671 5026.7700 254.9704 -113496.4776 1331.3930 1.6979 0.0000 35582.9766 -52601.7070 311.7559 -88184.6836 -52413.8831 310.8406 -12027.4374 13.2217 454467.1997 20.8269 22.7089 SMD 3750500 -12.4771 -6.23114 -32.1172 0 0 -3.41482 PRESSURE: 3750500 -10860.8 -119.139 343.827 -119.139 -12146.3 -541.639 354.607 -554.191 -12951.5 GPRESSURE: 3750500 1104.14 -127.413 62.5871 -312.835 298.718 -301.437 300.087 -178.278 -816.522 PRESSAVG: 3750500 950.205 -134.412 131.042 -134.412 184.014 -97.514 138.46 -107.976 -1204.77 GPRESSAVG: 3750500 952.788 -140.021 114.735 -131.289 195.491 -103.243 127.409 -107.973 -1203.39 ENERGY: 3750500 6513.3296 12305.2408 5092.3659 255.4331 -113369.1662 1190.6001 1.3597 0.0000 35503.9005 -52506.9365 311.0631 -88010.8370 -52323.4841 312.0163 -11986.1919 195.4442 455499.1457 -23.5176 -18.3701 SMD 3750600 -12.6871 -5.59876 -32.0562 0 0 -24.9395 PRESSURE: 3750600 -11209 -115.168 15.2376 -115.168 -12246 -354.908 28.4602 -364.304 -13564.4 GPRESSURE: 3750600 940.023 54.4062 -79.361 -76.4123 309.732 -66.8471 14.4305 -183.534 -1263.62 PRESSAVG: 3750600 961.439 -127.851 87.3942 -127.851 274.954 -120.762 100.208 -131.464 -1125 GPRESSAVG: 3750600 959.807 -118.919 96.9847 -123.643 266.261 -113.475 105.617 -132.267 -1118.69 ENERGY: 3750600 6493.9406 12262.0856 5062.6201 244.5257 -113195.2923 1100.9017 1.2406 0.0000 35522.8258 -52507.1521 311.2289 -88029.9779 -52317.8870 311.6010 -12339.7971 -4.6223 455143.8285 37.1307 35.7939 SMD 3750700 -12.8002 -5.66412 -31.9351 0 0 -67.3614 PRESSURE: 3750700 -11388 -275.104 -116.258 -275.104 -11647.8 -281.47 -95.7295 -295.032 -12842 GPRESSURE: 3750700 865.263 -165.151 -164.47 -211.04 557.454 -200.381 -98.3005 -101.04 -571.104 PRESSAVG: 3750700 814.555 -138.266 -65.4854 -138.266 283.995 -122.365 -49.6346 -136.336 -1052.45 GPRESSAVG: 3750700 819.251 -140.083 -57.4495 -138.861 282.626 -124.539 -51.5336 -135.314 -1059.75 ENERGY: 3750700 6416.0891 12339.2417 5037.4427 235.4028 -113261.0449 1202.0024 2.4922 0.0000 35503.8320 -52524.5419 311.0625 -88028.3739 -52340.0020 311.6162 -11959.2823 283.8709 455973.9096 15.3654 14.0441 SMD 3750800 -12.7328 -5.79867 -31.8637 0 0 -92.5229 PRESSURE: 3750800 -11815.3 -272.64 -247.588 -272.64 -11951.5 -110.971 -224.694 -123.25 -13896.7 GPRESSURE: 3750800 333.858 -62.4723 -156.849 -144.809 62.337 19.7254 -179.339 -88.0811 -1424.44 PRESSAVG: 3750800 759.529 -128.043 67.836 -128.043 431.171 -129.478 90.5449 -141.998 -1103.54 GPRESSAVG: 3750800 757.527 -131.183 54.9852 -127.449 426.309 -132.762 98.0385 -129.878 -1097.59 ENERGY: 3750800 6520.6199 12314.3839 4987.6267 261.0054 -113229.7347 1129.2041 3.0843 0.0000 35415.4678 -52598.3426 310.2883 -88013.8104 -52414.7084 310.8965 -12554.4800 -342.7479 455663.5894 29.0519 28.7488 SMD 3750900 -12.4904 -5.96307 -32.0335 0 0 -33.8839 PRESSURE: 3750900 -11382.6 -261.076 -133.092 -261.076 -12015.8 -73.7897 -112.61 -88.4533 -12965.5 GPRESSURE: 3750900 1209.69 -152.329 63.8297 -77.1226 317.957 117.989 -107.672 -77.836 -728.623 PRESSAVG: 3750900 746.049 -167.035 20.064 -167.035 312.459 -26.4569 41.413 -36.0175 -1069.35 GPRESSAVG: 3750900 737.576 -166.328 22.0076 -167.464 318.85 -18.1137 24.9971 -45.8373 -1068.63 ENERGY: 3750900 6460.1762 12218.2390 5040.3102 266.0792 -113332.9334 1131.3008 2.7247 0.0000 35539.4657 -52674.6378 311.3747 -88214.1035 -52491.0621 310.7347 -12121.2890 266.3402 454482.2085 -3.6146 -4.0669 SMD 3751000 -12.6669 -5.52203 -31.5207 0 0 -212.356 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3751000 -11434.7 -199.689 6.1239 -199.689 -11583.8 -321.329 22.603 -350.421 -13400.7 GPRESSURE: 3751000 1014.81 -88.454 273.016 -241.534 669.623 -186.161 95.1439 -251.546 -1100.47 PRESSAVG: 3751000 805.252 -104.768 10.4596 -104.768 420.205 -125.112 29.1515 -143.178 -1161.25 GPRESSAVG: 3751000 807.115 -104.938 15.644 -100.413 423.176 -129.755 40.5241 -140.982 -1164.58 TIMING: 3751000 CPU: 57196, 0.0230007/step Wall: 57196, 0.0230007/step, 22.4129 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3751000 6383.5351 12432.4181 5044.9968 249.0234 -113674.0995 1407.9198 3.4423 0.0000 35375.5964 -52777.1676 309.9390 -88152.7640 -52584.1302 310.6260 -12139.7557 194.6555 454808.4841 21.4027 21.9035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3751000 WRITING COORDINATES TO DCD FILE AT STEP 3751000 WRITING COORDINATES TO RESTART FILE AT STEP 3751000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3751000 FINISHED WRITING RESTART VELOCITIES SMD 3751100 -12.7568 -5.34496 -31.5136 0 0 -215.19 PRESSURE: 3751100 -11427.7 -230.05 -167.502 -230.05 -11868.9 -146.254 -160.03 -180.897 -13612 GPRESSURE: 3751100 774.487 -247.08 145.709 -357.509 322.355 160.425 8.03617 -98.5119 -1347.89 PRESSAVG: 3751100 748.782 -64.462 45.4673 -64.462 373.36 -69.5627 57.1694 -104.474 -1145.82 GPRESSAVG: 3751100 746.652 -61.9979 37.3279 -62.1295 365.719 -79.8566 57.481 -101.929 -1150.61 ENERGY: 3751100 6417.8745 12309.1722 5036.3034 268.8738 -113217.3964 985.6136 4.0342 0.0000 35333.3826 -52862.1421 309.5691 -88195.5247 -52679.1123 310.3101 -12302.8994 -83.6836 455735.3584 -7.8916 -12.7466 SMD 3751200 -12.7318 -5.21251 -31.893 0 0 -83.7282 PRESSURE: 3751200 -11193 16.7211 -12.4084 16.7211 -11669.7 -367.19 1.73536 -388.708 -13502.7 GPRESSURE: 3751200 766.369 96.0895 -79.3197 -39.7711 343.104 -102.305 -116.749 -64.3981 -1179.97 PRESSAVG: 3751200 736.647 -98.928 -22.0763 -98.928 343.617 -107.57 -11.9541 -134.413 -1071.98 GPRESSAVG: 3751200 734.079 -100.681 -30.0234 -110.918 342.646 -94.2293 -10.9177 -146.51 -1068.53 ENERGY: 3751200 6435.8542 12342.8177 5064.0811 261.6526 -113178.6150 970.3537 3.1257 0.0000 35358.4025 -52742.3276 309.7883 -88100.7301 -52549.8026 309.6646 -12121.7905 -23.4995 456369.5457 2.7625 2.7330 LDB: ============= START OF LOAD BALANCING ============== 57208.2 LDB: ============== END OF LOAD BALANCING =============== 57208.2 SMD 3751300 -12.8194 -6.0512 -31.6976 0 0 -151.943 PRESSURE: 3751300 -11100.4 -299.988 -28.2671 -299.988 -11652.5 -39.6625 -11.5812 -67.7701 -13754.5 GPRESSURE: 3751300 844.779 25.8371 -223.12 -161.673 506.863 -23.7288 -115.45 53.9371 -1370.53 PRESSAVG: 3751300 760.263 -86.4814 49.6268 -86.4814 467.099 -102.419 65.5212 -128.198 -1224.11 GPRESSAVG: 3751300 765.214 -85.3394 49.095 -71.3776 472.756 -104.517 67.3495 -114.81 -1221.58 ENERGY: 3751300 6474.8878 12232.1699 5101.1197 244.0053 -113261.7528 1236.0726 3.8001 0.0000 35274.7549 -52694.9424 309.0555 -87969.6973 -52501.5537 309.5254 -12169.1190 -6.2961 456248.0394 1.0840 5.4651 LDB: ============= START OF LOAD BALANCING ============== 57210.5 LDB: TIME 57210.5 LOAD: AVG 1.50159 MAX 1.53854 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22001 LDB: TIME 57210.5 LOAD: AVG 1.50159 MAX 1.53854 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22001 LDB: ============== END OF LOAD BALANCING =============== 57210.5 SMD 3751400 -12.693 -5.62461 -31.8682 0 0 -93.0158 PRESSURE: 3751400 -11589.9 65.3227 -220.94 65.3227 -12081.4 95.987 -211.598 76.0215 -13503.9 GPRESSURE: 3751400 471.905 -45.3514 -151.705 65.6569 213.996 132.999 -157.761 -39.5351 -1418.95 PRESSAVG: 3751400 821.179 -94.2325 8.71046 -94.2325 464.304 14.5071 23.2983 -7.80853 -1179.09 GPRESSAVG: 3751400 817.858 -95.7696 16.47 -101.317 466.933 5.0463 24.8592 -20.131 -1177.74 ENERGY: 3751400 6453.6962 12301.9198 5037.6667 239.1618 -113179.1565 1087.7719 1.3583 0.0000 35364.1200 -52693.4617 309.8384 -88057.5817 -52500.2790 309.4739 -12391.7285 -244.3483 455262.9891 35.4661 35.6839 SMD 3751500 -12.6341 -6.11971 -32.2425 0 -0 36.6403 PRESSURE: 3751500 -11386.9 -277.088 -232.049 -277.088 -12402.1 -89.2327 -226.629 -100.692 -13956.5 GPRESSURE: 3751500 674.794 -326.37 -182.707 -186.845 124.184 -52.3225 -144.977 -18.4268 -1756 PRESSAVG: 3751500 840.7 -153.958 -34.2815 -153.958 422.24 -153.251 -27.5283 -169.758 -1324.67 GPRESSAVG: 3751500 846.663 -144.512 -27.3851 -156.657 416.389 -142.633 -40.1351 -161.108 -1328.63 ENERGY: 3751500 6437.9073 12163.7758 5046.4511 241.2409 -113055.5019 957.0678 1.1878 0.0000 35442.7411 -52765.1300 310.5273 -88207.8712 -52577.7684 310.7374 -12581.8380 -319.0066 454528.1123 -20.5766 -21.8590 SMD 3751600 -12.5843 -6.25788 -31.8825 0 0 -88.7482 PRESSURE: 3751600 -11045.2 -65.6725 -70.2649 -65.6725 -12162.4 -27.4462 -70.6662 -31.9969 -12519.3 GPRESSURE: 3751600 895.079 -78.7996 28.9253 -112.051 222.396 56.3512 -28.1825 -32.3516 -574.891 PRESSAVG: 3751600 829.905 -36.3232 -19.7982 -36.3232 262.979 -139.631 -18.478 -146.594 -1145.9 GPRESSAVG: 3751600 831.56 -44.0264 -22.3838 -32.0812 265.895 -136.95 -12.8861 -156.406 -1147.29 ENERGY: 3751600 6380.7267 12226.3524 4999.3403 235.9675 -113020.7454 979.9229 0.8281 0.0000 35385.0112 -52812.5962 310.0215 -88197.6075 -52625.5760 309.9143 -11908.9595 180.8613 454319.4773 -17.6721 -16.6133 SMD 3751700 -12.6423 -6.34283 -32.4744 0 -0 116.515 PRESSURE: 3751700 -11697.1 -83.0538 63.9187 -83.0538 -12420.5 -493.277 55.7425 -500.867 -13131.3 GPRESSURE: 3751700 124.004 -200.989 10.6083 67.7935 -29.5858 -453.789 -133.946 -364.639 -1171.83 PRESSAVG: 3751700 796.412 -1.97346 122.339 -1.97346 360.937 -61.5139 115.995 -69.1284 -1150.48 GPRESSAVG: 3751700 793.726 -0.908014 115.962 -5.24588 353.146 -65.6335 112.696 -64.8717 -1143.46 ENERGY: 3751700 6470.0742 12244.7598 5087.9088 255.2306 -113091.3932 1026.9879 0.7709 0.0000 35158.2742 -52847.3869 308.0349 -88005.6611 -52668.3245 309.6630 -12416.3054 -359.1372 455222.6646 2.2892 1.1373 SMD 3751800 -12.5905 -6.40714 -32.3194 0 -0 62.3105 PRESSURE: 3751800 -11150 -312.938 312.631 -312.938 -12069.6 -60.3917 309.763 -67.7972 -13513.7 GPRESSURE: 3751800 801.819 -266.002 169.859 -153.284 107.749 -226.798 38.0513 -152.9 -1286.85 PRESSAVG: 3751800 789.343 31.1347 -12.9862 31.1348 310.083 -108.977 -21.7549 -118.573 -1159.22 GPRESSAVG: 3751800 790.442 25.6658 -10.0315 33.2704 315.888 -113.476 -15.456 -118.067 -1159.6 ENERGY: 3751800 6322.7740 12177.2179 5036.7038 267.7733 -113408.4371 1353.5852 0.8218 0.0000 35519.5498 -52730.0114 311.2002 -88249.5612 -52539.5492 309.8035 -12244.4317 -125.7607 456292.9237 -19.9310 -17.7567 SMD 3751900 -12.9127 -6.31965 -31.748 0 0 -136.51 PRESSURE: 3751900 -10576.7 40.6302 261.54 40.6302 -11243.5 54.0736 264.236 52.642 -12846.2 GPRESSURE: 3751900 1249.57 111.149 184.357 14.9093 668.485 -30.3848 273.79 118.711 -722.561 PRESSAVG: 3751900 812.621 -42.8662 123.109 -42.8662 359.993 -85.7112 122.608 -90.235 -1221.87 GPRESSAVG: 3751900 814.518 -31.2884 120.563 -41.9831 363.287 -81.5343 126.374 -90.7326 -1228.13 ENERGY: 3751900 6342.9370 12200.1643 5078.9275 240.2858 -113351.0246 1317.9867 0.8031 0.0000 35387.4027 -52782.5174 310.0424 -88169.9201 -52598.1065 309.9697 -11555.4682 398.4964 455214.3549 -16.4193 -16.7748 SMD 3752000 -12.8356 -6.17572 -32.0906 0 0 -17.8392 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3752000 -11079.5 -54.275 270.556 -54.275 -11663.4 -184.061 272.985 -191.593 -13538 GPRESSURE: 3752000 653.296 68.1524 210.466 -8.55355 278.884 -214.185 297.209 87.9543 -1200.62 PRESSAVG: 3752000 921.597 56.8757 150.829 56.8757 363.483 -82.7014 153.711 -86.323 -1212.03 GPRESSAVG: 3752000 915.306 56.6759 153.306 48.7614 370.254 -88.2074 150.903 -75.1726 -1210.72 TIMING: 3752000 CPU: 57218.9, 0.0229412/step Wall: 57218.9, 0.0229412/step, 22.3485 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3752000 6301.9357 12256.1476 5081.2317 247.4835 -113367.2468 1086.9647 0.6145 0.0000 35506.1403 -52886.7288 311.0827 -88392.8691 -52691.1976 310.1324 -12093.6295 -89.4806 454904.9441 24.3491 24.9460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3752000 WRITING COORDINATES TO DCD FILE AT STEP 3752000 WRITING COORDINATES TO RESTART FILE AT STEP 3752000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3752000 FINISHED WRITING RESTART VELOCITIES SMD 3752100 -13.1502 -6.28934 -31.7722 0 0 -128.806 PRESSURE: 3752100 -11493.1 -160.389 176.455 -160.389 -11957.7 -220.675 180.422 -238.854 -13257.5 GPRESSURE: 3752100 741.631 18.4206 216.131 87.9282 424.238 -28.7959 113.983 -38.6536 -1128.32 PRESSAVG: 3752100 882.119 -21.8348 147.99 -21.8348 311.473 7.20953 151.605 -8.47636 -1199.13 GPRESSAVG: 3752100 888.519 -21.8883 153.516 -20.7526 314.085 12.7736 147.549 -11.1731 -1193.58 ENERGY: 3752100 6403.3812 12253.1428 5086.4659 254.6394 -113434.2838 1280.3584 0.7610 0.0000 35299.7482 -52855.7870 309.2744 -88155.5352 -52680.5392 309.8196 -12236.0945 12.5171 454713.4306 -1.8446 3.0085 SMD 3752200 -12.9754 -6.22132 -31.9159 0 0 -79.2477 PRESSURE: 3752200 -11225.5 -131.231 65.7789 -131.231 -12123.2 -82.246 73.9553 -107.728 -12646 GPRESSURE: 3752200 1105.95 -18.542 138.724 -0.419381 383.826 -13.5245 -55.437 193.485 -806.861 PRESSAVG: 3752200 885.914 11.617 96.4342 11.617 242.276 -13.8286 101.954 -36.0371 -1121.79 GPRESSAVG: 3752200 892.232 -0.652589 88.3858 27.8276 238.718 -17.4003 98.0969 -46.8169 -1122.41 ENERGY: 3752200 6468.0600 12311.0134 5100.3490 255.0554 -113227.8392 1152.7474 2.0443 0.0000 35143.0933 -52795.4765 307.9019 -87938.5698 -52617.5747 309.1246 -11998.2315 227.6373 456015.9381 2.1348 2.8479 SMD 3752300 -13.2026 -6.15675 -31.901 0 0 -84.7689 PRESSURE: 3752300 -11678.3 290.043 -163.096 290.043 -12450 -229.597 -154.519 -252.339 -13646.4 GPRESSURE: 3752300 853.661 223.824 0.733925 243.631 271.462 -195.721 -74.4089 -322.491 -1302.86 PRESSAVG: 3752300 752.918 -43.3279 17.2623 -43.3279 392.042 -96.4742 22.5738 -121.327 -1176.01 GPRESSAVG: 3752300 745.101 -38.7621 29.1337 -49.3537 389.813 -88.0149 28.7455 -121.396 -1171.69 ENERGY: 3752300 6386.7125 12263.7292 4994.2497 247.8581 -113135.6523 1278.4682 1.9693 0.0000 35152.3312 -52810.3341 307.9829 -87962.6653 -52621.9374 309.5659 -12591.5700 -59.2472 455209.3383 -10.3513 -12.2570 SMD 3752400 -12.9014 -6.4657 -31.9898 0 0 -54.2603 PRESSURE: 3752400 -10835.4 -420.923 122.813 -420.923 -12255.4 -477.219 136.352 -499.367 -13536.4 GPRESSURE: 3752400 1389.18 -286.821 43.1332 -322.714 365.416 -136.732 276.921 -408.329 -1086.51 PRESSAVG: 3752400 878.647 -48.275 -21.3102 -48.275 293.826 -80.1239 -9.48118 -101.717 -1114.93 GPRESSAVG: 3752400 871.76 -50.6262 -24.8805 -53.1529 293.244 -90.2121 -14.9176 -108.995 -1113.29 ENERGY: 3752400 6369.2315 12309.4897 5008.3293 271.3975 -113235.3884 1243.1231 1.7043 0.0000 35207.0252 -52825.0878 308.4621 -88032.1130 -52639.0915 309.3655 -12209.0715 222.6955 456311.2598 19.1825 17.2371 SMD 3752500 -12.7043 -6.43292 -32.1451 0 0 -0.655929 PRESSURE: 3752500 -12200.2 -210.042 -238.669 -210.042 -12576.9 -263.199 -226.793 -272.997 -13798 GPRESSURE: 3752500 143.708 -288.79 178.908 -270.419 -127.878 -92.1811 -60.932 -64.8287 -1388.54 PRESSAVG: 3752500 834.729 -133.566 57.4933 -133.566 264.705 -106.014 72.4094 -123.214 -1089.03 GPRESSAVG: 3752500 840.335 -131.627 50.6237 -126.617 259.366 -103.433 79.7491 -101.763 -1096.59 ENERGY: 3752500 6450.0295 12251.1363 5081.2511 244.2421 -113258.5752 1159.7330 1.0847 0.0000 35294.7027 -52776.3956 309.2302 -88071.0984 -52604.8574 309.8471 -12858.3552 -457.5716 456125.8496 3.4679 1.0354 SMD 3752600 -12.4563 -6.54364 -31.6477 0 0 -173.801 PRESSURE: 3752600 -11620.3 -263.266 -223.17 -263.266 -12198.1 -8.59264 -219.854 -20.5545 -13691.9 GPRESSURE: 3752600 538.111 -20.4525 89.7605 -215.598 116.979 -37.7003 133.773 -23.1775 -1449.34 PRESSAVG: 3752600 858.359 -93.9155 3.00169 -93.9155 309.029 -95.3315 12.0384 -109.254 -1132.22 GPRESSAVG: 3752600 846.143 -73.9856 5.05411 -108.344 307.791 -93.3931 11.1287 -125.474 -1132.39 ENERGY: 3752600 6436.6206 12334.0204 5047.6395 256.5975 -113345.2639 1312.6185 0.9501 0.0000 35159.7921 -52797.0252 308.0482 -87956.8173 -52617.7816 310.3684 -12503.4321 -264.7496 455019.5875 11.7220 7.1829 SMD 3752700 -12.2907 -6.5815 -31.821 0 0 -113.951 PRESSURE: 3752700 -10812.6 -44.4771 -256.339 -44.4771 -11189.4 -518.689 -258.229 -537.252 -12818.9 GPRESSURE: 3752700 1035.42 61.3441 1.93176 159.876 647.974 -306.56 63.4742 -469.546 -713.307 PRESSAVG: 3752700 847.859 -14.4681 1.48616 -14.4681 261.172 -65.2882 1.50883 -79.3518 -1068.21 GPRESSAVG: 3752700 846.886 -24.5431 14.227 -10.324 259.198 -69.5023 -4.15248 -78.9155 -1062.55 ENERGY: 3752700 6458.6133 12194.7266 5046.9034 260.4518 -113194.2143 1144.8574 1.5360 0.0000 35335.0008 -52752.1249 309.5833 -88087.1257 -52572.7248 309.6499 -11606.9632 323.3635 456214.1380 13.6077 14.5103 SMD 3752800 -12.3984 -6.64738 -31.9854 0 0 -57.1718 PRESSURE: 3752800 -10748 -304.689 -406.808 -304.689 -11277.3 -107.711 -401.358 -130.705 -13513.7 GPRESSURE: 3752800 1024.43 -221.738 -190.254 -219.164 338.677 82.4785 -351.962 -37.4895 -1407.36 PRESSAVG: 3752800 895.649 -1.70579 -20.1811 -1.70579 371.414 -83.5815 -16.3522 -102.669 -1296.45 GPRESSAVG: 3752800 902.74 -10.4053 -24.4663 -0.484377 373.124 -76.5926 -8.19863 -98.7549 -1304.2 ENERGY: 3752800 6410.4134 12194.5289 5052.0785 249.0048 -113060.6279 1058.9387 2.8371 0.0000 35336.9959 -52755.8306 309.6008 -88092.8265 -52571.2489 309.1048 -11846.3255 -14.7495 456128.2764 -9.7958 -9.4441 SMD 3752900 -12.3636 -6.66241 -32.0139 0 0 -47.6311 PRESSURE: 3752900 -11193.1 -12.6261 37.2337 -12.6261 -11805.5 102.509 33.5486 89.5249 -13337.8 GPRESSURE: 3752900 805.242 1.11545 -9.55254 144.336 188.961 16.6522 174.701 16.7159 -1230.03 PRESSAVG: 3752900 799.442 -6.6972 67.1497 -6.6972 353.408 -58.9065 69.4994 -76.5908 -1150.37 GPRESSAVG: 3752900 808.681 -11.9865 60.5588 -7.48461 364.096 -54.9952 64.1595 -67.5129 -1151.9 ENERGY: 3752900 6430.3696 12350.8832 5063.0653 261.1544 -113259.1751 1174.5573 2.6018 0.0000 35236.2062 -52740.3373 308.7177 -87976.5435 -52554.5765 309.9956 -12112.1305 -78.6077 455752.4840 0.8251 6.9604 SMD 3753000 -12.3639 -6.24007 -31.9773 0 0 -60.6927 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3753000 -12004.2 -219.972 -9.49677 -219.972 -11397.4 -272.932 -10.4433 -287.232 -13191.4 GPRESSURE: 3753000 573.321 -131.761 129.091 -139.954 446.786 -205.686 98.3165 -235.692 -1178.79 PRESSAVG: 3753000 868.586 -116.002 11.1958 -116.002 433.691 -28.404 8.4688 -44.4136 -1294.95 GPRESSAVG: 3753000 871.376 -117.896 13.7179 -102.375 431.625 -26.2276 11.6922 -58.9891 -1287.73 TIMING: 3753000 CPU: 57241.9, 0.023/step Wall: 57241.9, 0.023/step, 22.3995 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3753000 6442.7575 12337.1750 5058.4031 238.9737 -112921.8516 927.6808 1.6615 0.0000 35228.5190 -52686.6812 308.6504 -87915.2001 -52501.0529 310.4516 -12197.6672 -52.8939 455854.2764 2.4409 5.0905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3753000 WRITING COORDINATES TO DCD FILE AT STEP 3753000 WRITING COORDINATES TO RESTART FILE AT STEP 3753000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3753000 FINISHED WRITING RESTART VELOCITIES SMD 3753100 -12.4546 -6.45828 -31.3549 0 0 -277.246 PRESSURE: 3753100 -11325.5 4.51309 221.866 4.51309 -11876.4 -222.64 222.856 -222.062 -12944.2 GPRESSURE: 3753100 1092.99 -218.327 104.392 -89.2419 362.466 -95.6708 325.118 -214.44 -944.375 PRESSAVG: 3753100 799.254 -84.3858 193.681 -84.3858 370.518 18.9186 194.226 12.1343 -1208.85 GPRESSAVG: 3753100 794.669 -76.4136 185.468 -94.5414 371.357 10.4255 200.366 17.3412 -1208.4 ENERGY: 3753100 6397.5219 12346.0816 5056.5719 239.4781 -112833.6166 931.8533 1.0378 0.0000 35124.5415 -52736.5305 307.7394 -87861.0721 -52551.0207 309.9288 -12048.6851 170.3586 456375.9007 -13.0254 -14.1253 SMD 3753200 -12.3867 -6.02178 -31.6323 0 0 -181.234 PRESSURE: 3753200 -11518 2.39838 278.346 2.39838 -12253 81.9159 276.983 69.7409 -13144 GPRESSURE: 3753200 874.818 -115.428 143.709 -137.815 231.471 194.71 158.546 -34.3969 -1013.07 PRESSAVG: 3753200 780.368 43.9138 99.282 43.9138 421.343 76.6159 98.8586 68.7825 -1143.18 GPRESSAVG: 3753200 778.877 41.5631 104.804 48.6109 412.982 73.1393 95.9955 77.1725 -1149.44 ENERGY: 3753200 6376.0419 12296.4253 5018.4204 238.1652 -113286.0985 1150.5855 1.1399 0.0000 35400.1748 -52805.1457 310.1543 -88205.3204 -52618.5681 310.4180 -12304.9985 31.0722 455668.1088 19.5098 14.1393 SMD 3753300 -12.6073 -6.14719 -31.6926 0 0 -160.634 PRESSURE: 3753300 -11451.2 -95.1818 85.6602 -95.1818 -12063.7 39.9816 83.6676 28.8393 -12827.2 GPRESSURE: 3753300 487.859 -236.824 -106.798 -269.387 430.774 57.0172 203.31 180.888 -1197.7 PRESSAVG: 3753300 826.066 -48.1689 182.227 -48.1689 258.437 -5.97694 180.804 -14.0455 -1039.88 GPRESSAVG: 3753300 812.099 -61.9336 171.059 -58.8762 262.854 -1.37596 178.168 -23.0904 -1040.65 ENERGY: 3753300 6315.0894 12365.4914 5044.4260 232.3463 -113007.2894 967.1518 0.6086 0.0000 35332.1901 -52749.9858 309.5587 -88082.1759 -52564.2930 309.1138 -12114.0119 -93.0238 457001.1958 14.8739 11.4340 SMD 3753400 -12.6082 -6.12685 -31.576 0 0 -201.486 PRESSURE: 3753400 -11364.8 -219.479 -183.536 -219.479 -11730.2 -84.7839 -182.685 -88.1102 -13011.9 GPRESSURE: 3753400 462.589 -49.9107 -150.124 -96.0877 171.382 -0.761442 33.4425 35.335 -1271.37 PRESSAVG: 3753400 752.104 -38.8656 40.2332 -38.8656 364.343 -26.1083 39.4417 -32.8011 -1109.8 GPRESSAVG: 3753400 762.553 -30.8565 50.5989 -36.5535 356.651 -25.6476 46.4126 -31.5513 -1112.17 ENERGY: 3753400 6389.6347 12318.7493 5035.4934 259.3774 -113155.1328 1150.3551 0.5158 0.0000 35262.5362 -52738.4708 308.9484 -88001.0070 -52550.4605 309.5710 -12035.6403 -212.4650 456614.2877 2.2151 2.3452 SMD 3753500 -12.5633 -6.3207 -31.9416 0 0 -74.8155 PRESSURE: 3753500 -11238.8 -171.816 70.5879 -171.816 -11888.4 95.2049 75.4601 98.2974 -13093.1 GPRESSURE: 3753500 587.245 174.345 76.2195 79.728 32.0657 108.73 274.556 229.767 -1276.2 PRESSAVG: 3753500 823.928 -31.2872 108.069 -31.2872 290.902 13.3351 110.608 14.3707 -1138.16 GPRESSAVG: 3753500 830.312 -31.3125 112.969 -22.2034 293.537 8.37628 106.247 19.1886 -1135.21 ENERGY: 3753500 6302.2124 12332.3293 5021.2395 245.9007 -113132.5634 1119.4805 1.1225 0.0000 35391.0408 -52719.2377 310.0743 -88110.2785 -52529.6282 309.6927 -12073.4369 -218.9629 456332.2064 -7.7783 -3.7870 SMD 3753600 -12.3585 -6.45201 -32.2576 0 -0 34.6039 PRESSURE: 3753600 -11403.3 -19.5342 -241.883 -19.5342 -11837.9 -156.624 -244.937 -155.657 -13175.9 GPRESSURE: 3753600 760.186 222.325 -134.382 74.1631 597.232 -62.4928 1.52657 -271.562 -840.639 PRESSAVG: 3753600 740.841 -133.619 153.541 -133.619 277.292 40.5785 155.47 44.8593 -1024.92 GPRESSAVG: 3753600 740.433 -123.053 152.894 -143.23 284.889 47.099 151.259 33.5351 -1013.98 ENERGY: 3753600 6384.7239 12234.2528 5023.5216 239.5937 -113017.7241 985.8132 0.3798 0.0000 35430.0038 -52719.4353 310.4157 -88149.4391 -52535.9465 309.8767 -12139.0269 172.2598 456186.7961 -2.2624 3.7795 SMD 3753700 -12.5377 -6.51753 -32.4921 0 -0 115.713 PRESSURE: 3753700 -12054.3 -202.423 -57.6318 -202.423 -12284.9 -65.3544 -58.9972 -74.6656 -13131.3 GPRESSURE: 3753700 420.263 -129.747 80.8259 -124.974 274.771 -145.963 -165.725 -144.022 -1143.96 PRESSAVG: 3753700 641.798 -139.057 69.0509 -139.057 345.812 -1.18694 66.1284 -5.17126 -996.912 GPRESSAVG: 3753700 640.921 -143.957 68.3232 -134.702 349.286 -7.98316 60.0414 4.75169 -1008.82 ENERGY: 3753700 6435.5418 12254.5383 4982.8540 259.5227 -113114.6242 1063.0251 0.8397 0.0000 35287.8679 -52830.4346 309.1704 -88118.3025 -52649.6625 309.4478 -12490.1555 -149.6434 456896.4270 -3.1006 -6.2048 SMD 3753800 -12.6673 -6.20915 -32.2366 0 -0 26.6079 PRESSURE: 3753800 -11699.7 -85.1469 22.1687 -85.1469 -11335.6 -158.899 26.2239 -179.215 -12681.4 GPRESSURE: 3753800 876.695 -66.0721 33.1242 70.2927 982.722 -88.4326 -15.769 -172.801 -674.759 PRESSAVG: 3753800 728.847 -33.7559 147.95 -33.7559 247.154 -0.69508 149.759 -16.5298 -1007.36 GPRESSAVG: 3753800 725.483 -37.461 148.63 -27.3898 238.479 4.64286 141.383 -25.0015 -1009.9 ENERGY: 3753800 6342.1382 12211.2659 4987.2254 255.9786 -113250.4219 1304.6903 0.9647 0.0000 35244.9516 -52903.2073 308.7943 -88148.1589 -52718.6275 309.6629 -11905.5953 394.8862 456293.2972 -10.4520 -15.3128 SMD 3753900 -12.7265 -6.42965 -31.946 0 0 -74.6759 PRESSURE: 3753900 -11379.3 140.533 171.937 140.533 -12331 -103.708 178.885 -132.523 -13354.6 GPRESSURE: 3753900 553.64 47.1356 166.851 92.9386 -2.10908 73.9938 -43.1794 -98.6819 -1523.96 PRESSAVG: 3753900 715.613 0.95084 125.241 0.950841 275.542 -36.0524 132.404 -63.1049 -1030.13 GPRESSAVG: 3753900 705.919 -1.50105 120.086 0.197873 273.242 -37.0727 137.668 -71.3108 -1029.55 ENERGY: 3753900 6353.9757 12182.5172 4976.4220 258.1644 -113048.1121 1092.6743 2.3323 0.0000 35190.8771 -52991.1492 308.3206 -88182.0263 -52801.7696 309.1579 -12354.9538 -324.1418 457432.2591 -12.9932 -16.7956 SMD 3754000 -12.7506 -6.60629 -32.0878 0 0 -25.7633 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3754000 -10703.6 -168.788 515.967 -168.788 -11624.6 -248.842 528.096 -274.068 -12748.2 GPRESSURE: 3754000 945.257 -146.821 281.345 -141.374 318.795 -36.5485 276.29 -54.976 -932.645 PRESSAVG: 3754000 728.834 -45.5628 188.281 -45.5628 283.593 -85.4918 198.578 -112.879 -922.72 GPRESSAVG: 3754000 734.38 -38.8468 181.595 -57.3516 278.83 -78.9223 202.152 -101.585 -920.962 TIMING: 3754000 CPU: 57265, 0.0230908/step Wall: 57265, 0.0230908/step, 22.4814 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3754000 6354.4312 12081.1305 5058.9766 256.6301 -113211.3929 1245.1428 3.4502 0.0000 35211.6042 -53000.0272 308.5022 -88211.6315 -52816.7342 308.7039 -11692.1467 110.4689 456236.2030 29.9025 30.7492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3754000 WRITING COORDINATES TO DCD FILE AT STEP 3754000 WRITING COORDINATES TO RESTART FILE AT STEP 3754000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3754000 FINISHED WRITING RESTART VELOCITIES SMD 3754100 -12.8921 -6.22074 -31.7356 0 0 -148.466 PRESSURE: 3754100 -11264.4 99.9397 231.464 99.9397 -11495.9 -138.101 244.804 -176.578 -13620.3 GPRESSURE: 3754100 491.549 209.021 196.791 -7.23407 387.098 4.0968 244.121 -227.137 -1605.73 PRESSAVG: 3754100 592.894 -65.59 240.851 -65.59 371.289 -117.558 252.99 -149.404 -1039.31 GPRESSAVG: 3754100 602.683 -64.4375 241.272 -63.1034 378.492 -129.58 256.412 -150.217 -1043.45 ENERGY: 3754100 6383.4373 12305.2448 5103.9188 247.5091 -113243.0119 1080.5178 4.4986 0.0000 35243.6692 -52874.2163 308.7831 -88117.8855 -52687.0279 309.0671 -12126.8752 -242.3615 457321.5763 -25.0412 -20.7574 SMD 3754200 -12.9702 -6.25178 -32.0557 0 0 -37.6351 PRESSURE: 3754200 -11629.2 -200.874 130.799 -200.874 -11665.8 -229.886 138.431 -252.523 -13191.5 GPRESSURE: 3754200 548.904 -34.5245 291.468 33.1656 496.395 -101.768 9.71042 -266.434 -1066.72 PRESSAVG: 3754200 733.151 -103.334 67.9217 -103.334 323.926 -228.769 77.0457 -259.834 -991.579 GPRESSAVG: 3754200 730.54 -93.5715 70.7018 -110.371 331.172 -228.042 82.0366 -252.685 -977.939 ENERGY: 3754200 6442.7304 12209.1281 4971.2439 242.4499 -113345.3882 1238.4974 1.7109 0.0000 35389.9162 -52849.7114 310.0644 -88239.6277 -52665.1630 310.6676 -12162.2010 -7.1394 455949.6914 21.8331 27.9242 SMD 3754300 -12.9141 -6.62057 -31.861 0 0 -105.621 PRESSURE: 3754300 -11722.2 -401.753 411.299 -401.753 -12257.7 -127.41 424.09 -144.663 -13034.1 GPRESSURE: 3754300 326.418 -234.183 248.926 -184.763 62.2711 -262.355 230.417 -27.9089 -896.304 PRESSAVG: 3754300 695.971 -8.67654 151.121 -8.67654 289.539 -56.5009 162.319 -76.1681 -983.349 GPRESSAVG: 3754300 697.911 -29.5861 160.793 0.113226 288.271 -55.8215 153.353 -77.0358 -985.918 ENERGY: 3754300 6483.6584 12271.5796 5019.0793 248.4920 -113136.2989 1029.5697 1.7349 0.0000 35258.3532 -52823.8318 308.9118 -88082.1850 -52641.4513 309.6537 -12338.0057 -169.2052 456729.4726 0.7201 0.0881 SMD 3754400 -12.7801 -6.56878 -32.0529 0 0 -39.2885 PRESSURE: 3754400 -11689.7 -137.732 26.1218 -137.732 -12596.7 257.155 41.6655 244.774 -13598.2 GPRESSURE: 3754400 499.372 96.9445 33.0852 -40.6733 -33.9469 242.46 39.6392 19.8216 -1272.47 PRESSAVG: 3754400 847.703 -61.3444 68.8454 -61.3444 277.122 -27.6425 83.1418 -41.4336 -976.498 GPRESSAVG: 3754400 836.803 -54.1967 68.5015 -69.1647 278.444 -29.3894 86.4298 -46.5119 -977.526 ENERGY: 3754400 6375.9564 12390.4462 5007.3590 249.2161 -113017.1414 772.4743 2.2012 0.0000 35470.2566 -52749.2316 310.7683 -88219.4881 -52561.9358 310.2184 -12628.2112 -269.0143 456432.0387 49.4422 45.9072 SMD 3754500 -12.5997 -6.65543 -32.0056 0 0 -56.0785 PRESSURE: 3754500 -11728.1 -279.13 -126.463 -279.13 -12161.8 161.018 -119.666 147.372 -13715.1 GPRESSURE: 3754500 777.032 -256.98 186.597 -314.9 224.548 71.5533 167.66 148.993 -1401.53 PRESSAVG: 3754500 814.353 -42.9375 124.024 -42.9375 297.223 72.1144 134.102 56.0784 -1140 GPRESSAVG: 3754500 819.992 -40.649 123.952 -31.7384 286.434 66.674 128.72 56.7879 -1141.67 ENERGY: 3754500 6301.4643 12201.3194 5067.5157 227.3856 -113048.7328 1061.0533 2.0654 0.0000 35416.4513 -52771.4778 310.2969 -88187.9291 -52578.5559 309.5774 -12534.9974 -133.3177 456312.1945 -9.4747 -11.7475 SMD 3754600 -12.7808 -6.70197 -31.847 0 0 -111.498 PRESSURE: 3754600 -11154 -65.3869 95.7706 -65.3869 -11971.1 -34.866 112.088 -45.0068 -13277.3 GPRESSURE: 3754600 687.064 -84.0684 126.788 -118.596 381.087 58.1515 273.804 127.499 -1124.23 PRESSAVG: 3754600 796.069 -171.038 180.613 -171.038 415.328 70.6759 189.881 61.4567 -1088.18 GPRESSAVG: 3754600 794.507 -182.248 177.433 -176.623 414.583 74.1457 208.051 58.6753 -1089.3 ENERGY: 3754600 6356.0918 12350.4657 5035.9378 248.1898 -113191.3989 1272.3980 1.9558 0.0000 35190.9757 -52735.3845 308.3214 -87926.3601 -52548.2709 309.3769 -12134.1334 -18.6929 456586.9978 41.0708 39.9286 SMD 3754700 -12.7974 -6.74418 -32.1982 0 -0 10.1578 PRESSURE: 3754700 -11071.9 68.633 147.398 68.633 -11715.7 -24.2772 156.73 -44.6717 -13186.3 GPRESSURE: 3754700 1063.49 -79.064 284.121 -120.662 560.831 125.163 149.74 49.4275 -830.089 PRESSAVG: 3754700 881.171 -46.2806 207.252 -46.2806 361.943 63.2937 220.943 48.2098 -1228.9 GPRESSAVG: 3754700 884.524 -36.7495 201.004 -47.8173 360.968 77.6779 212.823 47.2892 -1230.09 ENERGY: 3754700 6438.4868 12261.3676 5036.0309 235.8130 -113109.0334 1212.7102 2.0671 0.0000 35161.4746 -52761.0832 308.0630 -87922.5578 -52581.9277 308.9243 -11991.3085 264.7440 456799.7059 4.7366 5.1345 SMD 3754800 -12.7268 -6.52341 -31.9786 0 0 -66.4801 PRESSURE: 3754800 -11006.3 -246.566 -164.983 -246.566 -11899.1 -18.6198 -153.543 -36.2775 -13543.5 GPRESSURE: 3754800 994.183 -121.731 -50.1419 -161.111 333.92 -96.4716 103.381 -71.7639 -1300.63 PRESSAVG: 3754800 794.194 -142.731 146.44 -142.731 350.767 26.2686 155.797 9.19965 -1160.3 GPRESSAVG: 3754800 791.759 -142.777 147.136 -142.721 353.532 14.7448 144.324 12.0625 -1161.4 ENERGY: 3754800 6432.6613 12258.4441 5035.9021 242.8819 -113506.6518 1405.0410 1.7954 0.0000 35367.2916 -52762.6344 309.8662 -88129.9260 -52580.8053 309.4632 -12149.5954 9.1565 456550.5633 -5.1134 -5.3711 SMD 3754900 -12.7771 -6.56035 -32.0937 0 0 -26.8515 PRESSURE: 3754900 -11262.2 142.599 24.1572 142.599 -11569.8 258.502 37.9823 242.972 -12896.5 GPRESSURE: 3754900 943.636 -35.7667 167.071 64.8345 595.261 130.557 158.363 113.974 -797.769 PRESSAVG: 3754900 721.489 -134.762 155.856 -134.762 379.967 97.9905 169.56 79.8097 -1144.55 GPRESSAVG: 3754900 734.573 -128.03 155.04 -135.316 380.207 91.7171 184.917 89.4516 -1144.75 ENERGY: 3754900 6361.9998 12300.9233 5024.7016 247.3582 -113435.2045 1450.8457 1.7030 0.0000 35411.5080 -52636.1648 310.2536 -88047.6728 -52453.5580 310.4784 -11909.5036 247.0424 456801.4002 -14.3660 -9.9893 SMD 3755000 -12.6587 -6.39239 -31.8779 0 0 -102.177 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3755000 -11672.7 -134.376 114.643 -134.376 -11450.3 55.4368 130.094 35.0753 -13277.8 GPRESSURE: 3755000 948.468 18.043 65.5565 -130.324 621.421 102.035 177.92 43.2907 -919.176 PRESSAVG: 3755000 747.972 -54.7316 161.813 -54.7316 374.296 -0.04404 177.088 -19.4271 -1131.94 GPRESSAVG: 3755000 747.682 -49.85 166.991 -57.6081 374.93 3.29007 169.028 -26.1821 -1132.71 TIMING: 3755000 CPU: 57287.9, 0.0229142/step Wall: 57287.9, 0.0229142/step, 22.3032 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3755000 6504.2987 12149.4206 4985.1011 245.6409 -113591.1493 1422.4683 3.2218 0.0000 35494.3368 -52786.6611 310.9793 -88280.9979 -52595.4416 310.8035 -12133.5741 216.9043 456809.2831 -3.2258 -3.3656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3755000 WRITING COORDINATES TO DCD FILE AT STEP 3755000 WRITING COORDINATES TO RESTART FILE AT STEP 3755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3755000 FINISHED WRITING RESTART VELOCITIES SMD 3755100 -12.3523 -6.43343 -31.8587 0 0 -109.187 PRESSURE: 3755100 -11483.4 -138.681 283.931 -138.681 -12024.9 -115.47 296.391 -143.245 -13075.1 GPRESSURE: 3755100 770.306 -12.6904 397.983 -64.974 203.395 -206.589 391.32 -24.5971 -1144.34 PRESSAVG: 3755100 814.109 -149.335 184.198 -149.335 433.518 6.13049 198.908 -14.0252 -1137.41 GPRESSAVG: 3755100 805.789 -162.908 180.894 -145.262 433.459 8.4919 194.636 -12.8136 -1136.02 ENERGY: 3755100 6331.9733 12214.8018 5092.4380 261.4544 -113333.7968 1187.5397 3.1290 0.0000 35523.8877 -52718.5728 311.2382 -88242.4605 -52534.5865 310.5135 -12194.4288 -56.8813 456281.9850 36.7401 34.4086 SMD 3755200 -12.6003 -6.07022 -32.1751 0 -0 0.386274 PRESSURE: 3755200 -11435.6 -319.019 477.707 -319.019 -11567.1 128.787 492.724 90.9489 -13133.2 GPRESSURE: 3755200 827.809 -154.037 465.617 -163.622 477.297 -91.9445 389.731 -69.7727 -1171.71 PRESSAVG: 3755200 778.632 -185.218 180.169 -185.218 428.353 88.3592 193.472 56.5788 -1223 GPRESSAVG: 3755200 776.014 -166.5 185.528 -177.006 426.397 92.7986 198.701 53.8418 -1220.93 ENERGY: 3755200 6377.0777 12346.4518 5048.1379 262.3539 -113230.5168 1152.3631 4.1010 0.0000 35294.8186 -52745.2129 309.2312 -88040.0315 -52552.5357 310.5654 -12045.3088 44.4646 456382.3343 -5.3388 -6.1726 LDB: ============= START OF LOAD BALANCING ============== 57300.1 LDB: ============== END OF LOAD BALANCING =============== 57300.1 SMD 3755300 -12.7967 -6.23236 -31.7564 0 0 -145.427 PRESSURE: 3755300 -11737.7 108.627 186.718 108.627 -12151.3 -342.805 202.169 -364.973 -13730 GPRESSURE: 3755300 797.124 44.0186 215.681 131.37 89.2109 -46.8612 194.959 -351.047 -1656.02 PRESSAVG: 3755300 784.803 -38.4037 163.146 -38.4037 431.992 -35.094 176.975 -64.5231 -1236.89 GPRESSAVG: 3755300 782.384 -48.1172 166.486 -55.3034 435.068 -30.3155 172.618 -58.3781 -1229.95 ENERGY: 3755300 6456.0674 12175.4095 5080.9998 231.7089 -113225.6738 1139.7214 2.3141 0.0000 35357.3571 -52782.0957 309.7792 -88139.4528 -52590.3515 310.7339 -12539.6601 -256.5623 457226.9239 -6.6989 -4.1669 LDB: ============= START OF LOAD BALANCING ============== 57302.4 LDB: TIME 57302.4 LOAD: AVG 1.51287 MAX 1.55819 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22959 LDB: TIME 57302.4 LOAD: AVG 1.51287 MAX 1.55819 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22959 LDB: ============== END OF LOAD BALANCING =============== 57302.4 SMD 3755400 -12.7683 -6.01077 -31.8776 0 0 -103.657 PRESSURE: 3755400 -11829.5 -201.864 301.872 -201.864 -12169 -44.6743 307.73 -64.3146 -13643.1 GPRESSURE: 3755400 347.995 -20.6358 404.755 -13.6413 13.3951 -66.8451 315.703 -145.356 -1313.38 PRESSAVG: 3755400 819.877 -79.2958 118.385 -79.2958 410.856 100.492 130.51 77.0239 -1219.11 GPRESSAVG: 3755400 818.948 -82.3381 109.189 -72.9183 413.504 101.718 141.664 76.5853 -1224.08 ENERGY: 3755400 6393.3563 12256.1230 5025.5449 245.6408 -113200.4968 972.2178 1.2318 0.0000 35459.1351 -52847.2472 310.6709 -88306.3823 -52656.4875 310.5628 -12547.1998 -317.3297 457217.9750 3.8751 2.7918 SMD 3755500 -12.9874 -6.2074 -31.6655 0 0 -177.702 PRESSURE: 3755500 -11080.6 96.8676 220.456 96.8676 -11725.8 330.906 227.888 310.136 -13830.7 GPRESSURE: 3755500 916.659 66.7173 140.701 102.486 473.576 361.752 1.76853 160.607 -1205.97 PRESSAVG: 3755500 743.465 -12.8442 83.5394 -12.8442 538.817 96.6033 90.9388 78.836 -1229 GPRESSAVG: 3755500 751.692 -21.5736 87.6516 -14.2068 528.619 83.0343 85.96 70.1481 -1229.68 ENERGY: 3755500 6486.0107 12287.5958 5029.6282 241.3789 -113214.5353 1153.6259 1.3295 0.0000 35217.2770 -52797.6892 308.5519 -88014.9662 -52612.8821 310.3779 -12212.3229 61.4208 456655.6619 17.7615 16.8758 SMD 3755600 -12.799 -6.6142 -31.8358 0 0 -118.894 PRESSURE: 3755600 -11506.4 -67.0157 319.577 -67.0157 -11659.1 -111.732 328.121 -139.908 -13593.2 GPRESSURE: 3755600 826.305 -134.791 227.349 -92.209 314.671 72.332 262.437 -175.378 -1070.32 PRESSAVG: 3755600 783.491 -89.1362 68.3778 -89.1362 511.598 85.4359 76.0464 57.232 -1308.59 GPRESSAVG: 3755600 772.924 -73.4212 65.1473 -85.0802 510.596 83.781 64.2987 64.2193 -1301.23 ENERGY: 3755600 6389.6682 12179.3974 5008.6794 261.2527 -113273.4027 1244.9031 2.4819 0.0000 35291.2891 -52895.7308 309.2003 -88187.0200 -52707.6294 309.5490 -12252.9137 23.5506 456802.5842 -4.5015 -5.9017 SMD 3755700 -12.961 -6.38102 -31.8254 0 0 -122.834 PRESSURE: 3755700 -11557.8 -125.123 230.833 -125.123 -11167.8 320.398 247.433 303.227 -13724.4 GPRESSURE: 3755700 831.095 -57.8115 262.577 -58.1297 373.348 252.228 298.785 68.1715 -1479.02 PRESSAVG: 3755700 804.023 19.8364 156.69 19.8364 476.237 34.8624 166.447 13.6385 -1226.55 GPRESSAVG: 3755700 805.612 15.6656 150.644 18.1606 477.602 42.3998 186.728 6.91739 -1234.28 ENERGY: 3755700 6407.1057 12339.0178 5033.9382 255.3008 -113128.7049 948.8834 2.2167 0.0000 35290.9653 -52851.2770 309.1975 -88142.2423 -52663.4878 309.1319 -12150.0042 -91.5252 456213.5638 17.9018 16.3110 SMD 3755800 -13.1009 -6.03651 -31.5382 0 0 -222.957 PRESSURE: 3755800 -11658.7 -16.1641 281.806 -16.1641 -11728.5 201.383 296.996 182.856 -14055.4 GPRESSURE: 3755800 374.919 261.312 223.9 84.2723 280.58 224.555 183.85 108.66 -1868.31 PRESSAVG: 3755800 765.481 -50.4172 114.108 -50.4172 592.742 151.194 133.053 130.373 -1351.15 GPRESSAVG: 3755800 772.289 -47.6351 112.613 -49.7152 600.746 146.456 130.615 131.217 -1355.99 ENERGY: 3755800 6518.1262 12356.3231 4994.7509 240.7756 -113431.3757 1261.8312 2.0630 0.0000 35164.2298 -52893.2761 308.0871 -88057.5059 -52707.9836 309.5275 -12480.8584 -404.2715 456260.2031 2.3588 5.6805 SMD 3755900 -13.3216 -6.18095 -31.8777 0 0 -105.379 PRESSURE: 3755900 -12252.6 -289.674 306.06 -289.674 -12083.6 131.912 317.441 107.663 -14008.4 GPRESSURE: 3755900 192.56 -256.758 231.518 -141.468 -0.700684 136.869 117.993 182.227 -1657.6 PRESSAVG: 3755900 765.342 -69.4794 187.248 -69.4794 577.04 132.825 200.677 111.194 -1286.69 GPRESSAVG: 3755900 761.688 -76.7569 195.851 -71.1444 581.705 140.793 194.088 107.561 -1286.45 ENERGY: 3755900 6422.3852 12313.5372 5045.5362 253.6077 -113242.2170 984.3870 2.7210 0.0000 35318.7575 -52901.2852 309.4410 -88220.0427 -52707.8570 309.4182 -12781.5152 -488.5808 456136.4852 18.5638 18.9802 SMD 3756000 -13.0719 -6.54696 -32.1535 0 0 -9.90091 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3756000 -11158.7 -66.3554 460.302 -66.3554 -11344.6 306.52 469.631 286.339 -13318.6 GPRESSURE: 3756000 1139.65 -105.562 101.643 -79.8269 749.772 171.78 115.724 214.24 -1128.06 PRESSAVG: 3756000 599.624 -113.653 283.175 -113.653 551.958 160.901 292.725 138.811 -1279.72 GPRESSAVG: 3756000 603.111 -114.576 278.323 -125.457 540.03 153.554 290.656 139.83 -1278.96 TIMING: 3756000 CPU: 57310.8, 0.0228151/step Wall: 57310.8, 0.0228151/step, 22.2004 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3756000 6364.8932 12308.8876 4992.3216 250.0887 -113522.6062 1462.7452 2.1115 0.0000 35209.8135 -52931.7449 308.4865 -88141.5585 -52743.1913 309.2220 -11940.6391 253.7894 454429.2896 -42.7112 -45.2736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3756000 WRITING COORDINATES TO DCD FILE AT STEP 3756000 WRITING COORDINATES TO RESTART FILE AT STEP 3756000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3756000 FINISHED WRITING RESTART VELOCITIES SMD 3756100 -13.2959 -6.29473 -31.98 0 0 -70.505 PRESSURE: 3756100 -11762.7 -3.84122 37.3494 -3.84122 -12207.6 336.548 48.605 317.213 -13448.4 GPRESSURE: 3756100 294.109 -224.04 -33.9158 -27.7143 334.003 147.056 -145.383 56.5488 -1173.31 PRESSAVG: 3756100 629.515 -111.306 74.4476 -111.306 611.98 141.643 85.724 122.701 -1294.74 GPRESSAVG: 3756100 632.535 -110.03 68.9247 -98.3681 611.402 146.67 85.3554 117.802 -1294.23 ENERGY: 3756100 6386.7255 12331.2923 5057.8012 252.9026 -113391.4732 1223.3898 2.5420 0.0000 35122.3036 -53014.5162 307.7198 -88136.8198 -52826.4219 308.8243 -12472.8684 -181.7313 455246.0364 -17.7469 -16.7645 SMD 3756200 -12.926 -6.43594 -32.2941 0 -0 38.2533 PRESSURE: 3756200 -11646.5 -105.727 316.281 -105.727 -12042.2 117.686 323.899 101.13 -13126.8 GPRESSURE: 3756200 815.372 -229.556 194.903 -186.929 534.474 57.4301 381.773 38.0926 -985.482 PRESSAVG: 3756200 846.745 -104.666 118.09 -104.666 394.461 45.2844 127.785 27.8508 -1143.63 GPRESSAVG: 3756200 848.937 -96.2994 120.898 -102.934 404.893 43.0384 126.723 30.0123 -1148.26 ENERGY: 3756200 6431.6095 12220.3500 5050.6945 230.1778 -113379.0151 1238.0723 1.7706 0.0000 35152.2169 -53054.1235 307.9819 -88206.3404 -52869.2929 309.0467 -12271.8532 121.4548 454171.9752 32.5259 35.1889 SMD 3756300 -13.0062 -6.3717 -32.3882 0 -0 70.5985 PRESSURE: 3756300 -11532.8 42.2256 286.257 42.2256 -11767.7 73.74 292.119 48.2978 -13421.9 GPRESSURE: 3756300 656.744 -89.0326 258.572 124.934 420.083 -1.63987 273.153 72.8813 -1371.76 PRESSAVG: 3756300 735.112 -43.642 96.6452 -43.642 545.549 -20.8625 104.302 -41.2663 -1260.26 GPRESSAVG: 3756300 735.775 -49.8811 98.6383 -52.4698 537.658 -15.8709 113.427 -36.7567 -1259.22 ENERGY: 3756300 6339.7262 12251.0060 5080.4604 223.9084 -113600.6155 1183.5192 2.1805 0.0000 35531.7643 -52988.0504 311.3072 -88519.8147 -52789.9131 309.8266 -12240.8031 -98.3116 455399.9483 6.8016 4.7364 SMD 3756400 -13.275 -6.18741 -31.8659 0 0 -111.201 PRESSURE: 3756400 -11554.9 -32.1834 151.075 -32.1834 -12219.5 30.6198 155.56 6.77238 -13329.1 GPRESSURE: 3756400 890.92 132.716 140.71 -116.284 391.065 80.8274 -68.149 -110.323 -1191.33 PRESSAVG: 3756400 767.739 -23.9711 27.3649 -23.9711 461.46 101.362 32.8765 74.86 -1244.2 GPRESSAVG: 3756400 760.643 -30.9009 43.1509 -17.2633 460.975 97.1486 33.2944 73.686 -1238.72 ENERGY: 3756400 6430.6054 12256.1351 5071.0239 238.7193 -113524.8361 1231.0642 2.1143 0.0000 35298.4270 -52996.7470 309.2629 -88295.1740 -52808.5018 309.5845 -12367.8426 30.2193 454987.8400 -5.0001 -5.6993 SMD 3756500 -13.4401 -6.06597 -31.555 0 0 -219.571 PRESSURE: 3756500 -11017.4 -309.491 -73.7519 -309.491 -11694.6 -394.557 -60.2449 -423.042 -12965.2 GPRESSURE: 3756500 999.472 -115.518 -38.3675 -150.823 462.841 -119.473 122.356 -303.972 -956.857 PRESSAVG: 3756500 699.231 -37.4923 77.2774 -37.4923 458.012 -50.1363 87.02 -77.9462 -1162.76 GPRESSAVG: 3756500 697.9 -26.1232 68.4462 -40.1286 459.097 -46.0965 84.4888 -72.7325 -1169.31 ENERGY: 3756500 6400.8604 12281.1467 5036.8624 235.7537 -113333.7317 1153.5640 2.9113 0.0000 35205.4795 -53017.1537 308.4485 -88222.6332 -52828.6931 308.5019 -11892.3953 168.4853 454899.3558 -1.8380 -4.1056 SMD 3756600 -13.128 -6.446 -31.7412 0 0 -155.212 PRESSURE: 3756600 -11507.9 38.5365 -71.2307 38.5365 -11710.1 -344.462 -60.8663 -372.178 -13425.7 GPRESSURE: 3756600 638.157 17.9142 48.2377 30.9379 508.216 -220.625 -154.506 -203.876 -1413.8 PRESSAVG: 3756600 722.34 108.764 -13.5511 108.764 486.711 -64.7653 -0.6544 -91.8964 -1198.64 GPRESSAVG: 3756600 722.203 91.1054 -18.5877 107.524 487.289 -70.465 0.783807 -85.9272 -1198.23 ENERGY: 3756600 6363.0003 12186.2442 5027.3218 255.1800 -113645.1814 1496.8444 2.1166 0.0000 35258.3725 -53056.1016 308.9119 -88314.4741 -52871.4563 309.4670 -12214.5735 -89.1432 454364.8731 3.4712 3.7529 SMD 3756700 -13.1999 -6.54642 -31.9849 0 0 -70.9156 PRESSURE: 3756700 -11499 134.99 5.44632 134.99 -11579.6 -0.382938 18.4385 -21.4238 -12679.8 GPRESSURE: 3756700 856.493 72.9071 60.0942 -20.9375 893.984 148.265 57.7411 -22.9538 -574.718 PRESSAVG: 3756700 800.567 6.72122 109.143 6.72122 431.582 26.2031 119.552 0.855517 -1216.89 GPRESSAVG: 3756700 809.125 12.6002 113.253 8.12178 432.411 27.788 123.81 -6.44247 -1203.23 ENERGY: 3756700 6349.7534 12275.7063 4987.1465 237.2093 -113642.8514 1366.1687 1.9381 0.0000 35322.6335 -53102.2955 309.4749 -88424.9290 -52917.5558 309.3535 -11919.4548 391.9198 454713.4645 5.0854 12.7686 SMD 3756800 -12.9285 -7.01524 -32.3864 0 -0 68.2399 PRESSURE: 3756800 -11565.9 8.96633 32.4995 8.96633 -11607.2 5.52637 36.9603 -14.8921 -13295.8 GPRESSURE: 3756800 689.017 -96.7275 35.3618 -79.9076 654.8 -81.7961 57.9836 -166.117 -1235.71 PRESSAVG: 3756800 579.896 -40.4161 -16.6355 -40.4161 476.833 14.047 -4.84946 -7.89164 -1126.67 GPRESSAVG: 3756800 573.911 -33.8061 -14.3639 -43.0333 477.068 19.0175 -12.8576 -15.2365 -1127.39 ENERGY: 3756800 6378.3207 12295.4046 5011.1113 245.5424 -113510.1231 1211.8670 1.5807 0.0000 35282.0273 -53084.2691 309.1192 -88366.2964 -52892.6661 309.7186 -12156.2774 36.0372 455099.3573 -23.3147 -25.4700 SMD 3756900 -12.9137 -7.22673 -32.6535 0 -0 160.683 PRESSURE: 3756900 -11480 -385.729 -126.657 -385.729 -11922.4 -185.498 -128.326 -204.572 -13681.9 GPRESSURE: 3756900 599.359 -134.742 64.6133 -177.273 171.885 -231.532 245.932 47.7721 -1296.69 PRESSAVG: 3756900 669.419 -83.1607 3.85821 -83.1607 361.812 72.7684 2.50311 58.1802 -1086.31 GPRESSAVG: 3756900 661.412 -77.2966 6.10426 -90.5543 358.671 63.398 10.7901 75.7999 -1093.68 ENERGY: 3756900 6419.4420 12296.2479 5040.5562 253.5547 -113234.1230 1099.6149 1.2226 0.0000 35072.8278 -53050.6570 307.2863 -88123.4847 -52871.2629 308.8425 -12361.4231 -175.1484 455570.8144 -18.3602 -24.5335 SMD 3757000 -12.8808 -6.81619 -32.4207 0 -0 79.4555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3757000 -11544.6 -26.2779 -231.788 -26.2779 -11495.3 215.005 -226.931 193.085 -13522 GPRESSURE: 3757000 795.334 77.5553 -138.461 -156.581 532.871 242.456 -63.9745 192.028 -795.07 PRESSAVG: 3757000 746.64 -130.98 3.14451 -130.98 372.558 38.9511 1.60781 18.7404 -1215.3 GPRESSAVG: 3757000 755.532 -149.775 5.08381 -117.173 374.595 42.3595 0.980358 6.62493 -1207.09 TIMING: 3757000 CPU: 57333.6, 0.0228392/step Wall: 57333.6, 0.0228392/step, 22.2175 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3757000 6560.6961 12270.0844 4978.4857 259.8726 -113313.0725 1210.7841 1.9793 0.0000 35004.7355 -53026.4349 306.6897 -88031.1704 -52851.8496 308.7493 -12187.2913 177.7116 454922.1578 -32.0339 -25.6541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3757000 WRITING COORDINATES TO DCD FILE AT STEP 3757000 WRITING COORDINATES TO RESTART FILE AT STEP 3757000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3757000 FINISHED WRITING RESTART VELOCITIES SMD 3757100 -13.0447 -6.56979 -32.1971 0 -0 1.42347 PRESSURE: 3757100 -11445.6 100.814 -237.888 100.814 -11946.7 -11.4968 -228.757 -39.7292 -13413.7 GPRESSURE: 3757100 643.602 61.0637 -45.8714 -12.3476 350.899 359.438 145.221 83.294 -1055.98 PRESSAVG: 3757100 739.22 -152.459 30.7899 -152.459 463.418 38.691 39.2232 12.5447 -1140.5 GPRESSAVG: 3757100 739.265 -136.711 20.0255 -152.574 468.484 42.7845 37.5008 11.0854 -1146.89 ENERGY: 3757100 6378.1988 12246.1176 5050.3369 241.4603 -113434.1941 1242.9577 2.5737 0.0000 35230.9140 -53041.6351 308.6714 -88272.5491 -52862.5723 309.2588 -12268.6637 -20.4924 454812.3273 20.7140 20.2870 SMD 3757200 -12.9797 -6.64849 -32.1772 0 0 -5.82967 PRESSURE: 3757200 -11345.5 203.466 -139.359 203.466 -11924 -547.997 -136.677 -574.812 -13347.4 GPRESSURE: 3757200 788.155 -72.4175 88.4438 -215.829 248.158 -429.834 -16.9244 -381.207 -924.133 PRESSAVG: 3757200 732.365 -129.505 4.62917 -129.505 441.002 74.9988 10.593 46.9383 -1181.65 GPRESSAVG: 3757200 724.756 -134.996 12.1745 -131.975 437.555 79.5585 2.26512 57.8411 -1187.41 ENERGY: 3757200 6401.6535 12247.1514 4992.5948 250.0291 -113315.7426 1218.0175 1.9429 0.0000 35206.0567 -52998.2967 308.4536 -88204.3535 -52809.9717 309.0963 -12205.6113 37.3933 455767.0176 -2.7604 -8.3659 SMD 3757300 -12.8848 -6.51051 -31.8736 0 0 -111.641 PRESSURE: 3757300 -11574 283.006 -401.813 283.006 -12133 81.5037 -390.776 56.4974 -13591.8 GPRESSURE: 3757300 584.581 -107.268 -190.789 80.7616 183.545 59.129 -131.238 -56.4285 -1439.57 PRESSAVG: 3757300 809.219 -146.732 6.17458 -146.732 376.591 -25.0837 10.2623 -52.5738 -1173.71 GPRESSAVG: 3757300 811.183 -147.449 -0.0642038 -145.178 383.091 -31.2698 13.0247 -52.621 -1173.46 ENERGY: 3757300 6376.6187 12333.6413 5091.2473 248.2935 -113245.5104 1195.1734 1.9632 0.0000 35050.7335 -52947.8396 307.0927 -87998.5730 -52754.1334 309.3143 -12432.9442 -223.8158 456659.2516 4.0337 6.9393 SMD 3757400 -13.2047 -6.34148 -31.6363 0 0 -194.437 PRESSURE: 3757400 -10974.4 6.89962 -60.9331 6.89962 -11119 372.211 -56.8919 342.086 -12518 GPRESSURE: 3757400 1173.17 -121.567 -6.91632 -108.703 1079.64 445.162 -14.713 114.383 -499.799 PRESSAVG: 3757400 675.983 -175.065 55.7259 -175.065 407.391 182.116 64.0942 156.456 -1077.27 GPRESSAVG: 3757400 670.215 -170.848 55.6908 -173.691 407.891 181.658 67.8505 140.997 -1075.74 ENERGY: 3757400 6434.4229 12187.1279 4995.1843 254.5503 -113681.5188 1556.7956 2.1198 0.0000 35356.5188 -52894.7992 309.7718 -88251.3179 -52708.4531 309.6692 -11537.1234 584.3348 454826.4116 2.0332 0.7871 SMD 3757500 -13.1197 -6.47399 -31.9697 0 0 -78.9483 PRESSURE: 3757500 -11084.2 -223.396 101.115 -223.396 -11752.2 30.268 109.915 -7.30905 -13354.5 GPRESSURE: 3757500 1167.16 -218.845 264.387 34.0822 608.848 19.5246 168.35 -9.25324 -1117.23 PRESSAVG: 3757500 705.817 -166.047 31.0898 -166.047 414.95 77.983 37.2204 46.1148 -1190.53 GPRESSAVG: 3757500 720.039 -159.324 37.1412 -172.064 411.297 80.5793 35.7577 51.654 -1189.09 ENERGY: 3757500 6433.8796 12233.4396 5046.4747 247.5430 -113396.2730 1168.4683 3.1761 0.0000 35311.4842 -52951.8075 309.3773 -88263.2917 -52763.1700 310.0617 -12063.6646 219.5910 455440.5307 -23.2552 -19.2506 SMD 3757600 -12.9935 -6.4517 -32.2624 0 -0 22.3622 PRESSURE: 3757600 -11696.1 -237.947 -23.1986 -237.947 -12412.2 135.099 -10.5951 115.516 -13348.3 GPRESSURE: 3757600 418.708 -201.968 88.0784 -79.9939 111.856 198.676 73.7826 109.568 -1351.29 PRESSAVG: 3757600 790.964 -126.321 33.4477 -126.321 379.504 108.556 41.6 77.8438 -1148.25 GPRESSAVG: 3757600 780.927 -124.433 21.7617 -132.498 379.117 105.787 40.7063 81.7807 -1141.97 ENERGY: 3757600 6457.6178 12394.9507 5059.0771 260.6558 -113250.4265 1039.6900 1.4458 0.0000 35163.6148 -52873.3744 308.0817 -88036.9892 -52680.9991 309.1863 -12485.5096 -273.5745 455534.8922 7.4057 6.0257 SMD 3757700 -13.2514 -6.65023 -32.0497 0 0 -51.8785 PRESSURE: 3757700 -11554.3 -611.843 286.217 -611.843 -11971.7 178.719 300.932 166.451 -12945.5 GPRESSURE: 3757700 424.417 -371.602 211.045 -369.257 324.719 176.736 280.84 21.5323 -1140.32 PRESSAVG: 3757700 751.681 -211.993 61.4759 -211.993 372.963 33.0038 73.2641 17.3086 -1091.31 GPRESSAVG: 3757700 747.464 -216.809 61.617 -201.544 375.077 30.8098 67.0514 13.3641 -1097.88 ENERGY: 3757700 6422.7919 12276.3510 5006.7564 278.1762 -113461.8581 1258.1971 1.2672 0.0000 35285.9324 -52932.3859 309.1534 -88218.3183 -52745.3645 310.1536 -12157.1515 -130.3949 456621.9265 11.1130 8.2215 SMD 3757800 -13.0525 -6.41736 -32.174 0 0 -9.03868 PRESSURE: 3757800 -11911.1 -19.7277 249.276 -19.7277 -11604.2 349.377 258.703 330.273 -13108.3 GPRESSURE: 3757800 412.482 -75.4614 154.624 81.975 365.796 235.992 -95.8192 204.579 -877.99 PRESSAVG: 3757800 712.309 -77.2768 96.9523 -77.2768 347.286 38.364 107.988 26.2878 -982.354 GPRESSAVG: 3757800 720.333 -82.4298 102.302 -87.4969 341.41 45.8242 115.537 27.1809 -977.733 ENERGY: 3757800 6482.5047 12116.4402 5039.3348 278.8736 -113337.2221 1147.4423 1.0823 0.0000 35324.6770 -52946.8672 309.4929 -88271.5443 -52759.7047 309.7212 -12207.8761 -33.2373 456120.5056 25.7469 28.0034 SMD 3757900 -13.264 -6.4407 -31.9927 0 0 -72.3585 PRESSURE: 3757900 -11224.7 38.3022 -64.7627 38.3022 -12140.8 -127.455 -40.9607 -155.539 -13464.8 GPRESSURE: 3757900 1034.66 111.907 -150.672 71.8913 324.039 8.2339 -347.648 -166.309 -1145.84 PRESSAVG: 3757900 717.562 -114.303 57.7441 -114.303 366.495 114.585 73.7964 91.9403 -1067.97 GPRESSAVG: 3757900 721.666 -119.088 59.3287 -112.313 368.692 101.034 70.1648 96.1016 -1065.77 ENERGY: 3757900 6359.5591 12186.2201 4981.2012 250.4486 -113375.8343 1254.8709 3.4729 0.0000 35417.5113 -52922.5501 310.3062 -88340.0613 -52734.9868 309.3241 -12276.7940 70.9545 456008.0080 5.3611 8.1967 SMD 3758000 -12.9944 -6.51855 -31.8138 0 0 -134.863 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3758000 -11079.5 -56.3741 264.634 -56.3741 -11862.9 81.3516 281.474 49.1186 -13086.8 GPRESSURE: 3758000 905.056 -97.763 184.376 -30.2942 436.823 83.2069 236.571 -61.8612 -972.304 PRESSAVG: 3758000 765.914 -49.7736 69.2114 -49.7736 307.719 -69.3254 92.4891 -102.968 -1175.92 GPRESSAVG: 3758000 757.501 -56.2094 70.3803 -40.389 307.977 -54.816 96.6408 -104.165 -1189.81 TIMING: 3758000 CPU: 57356.5, 0.0229231/step Wall: 57356.5, 0.0229231/step, 22.2927 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3758000 6370.4573 12251.6548 5015.4381 246.1061 -113375.5844 1185.4704 2.8067 0.0000 35368.2532 -52935.3977 309.8746 -88303.6509 -52747.3023 309.6710 -12009.7179 123.1918 455752.5814 -34.0966 -41.4439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3758000 WRITING COORDINATES TO DCD FILE AT STEP 3758000 WRITING COORDINATES TO RESTART FILE AT STEP 3758000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3758000 FINISHED WRITING RESTART VELOCITIES SMD 3758100 -12.7991 -6.31916 -31.7732 0 0 -149.31 PRESSURE: 3758100 -11451.3 364.993 -303.735 364.993 -12226 -167.621 -288.057 -197.801 -12948.7 GPRESSURE: 3758100 874.361 67.2996 -119.054 263.097 130.068 -209.952 -47.7825 -296.021 -1025.7 PRESSAVG: 3758100 747.13 -23.1453 48.7939 -23.1453 277.589 -80.8275 64.1241 -113.94 -987.33 GPRESSAVG: 3758100 757.102 -12.6039 51.0431 -29.0733 282.128 -85.9099 54.9396 -110.502 -984.035 ENERGY: 3758100 6394.7622 12361.8244 5045.4063 252.5606 -113427.9142 1293.1954 2.5153 0.0000 35017.8074 -53059.8427 306.8042 -88077.6501 -52873.3888 309.1371 -12208.6517 -7.0894 455880.8044 12.4628 18.3981 SMD 3758200 -13.0087 -6.14246 -31.9543 0 0 -86.7531 PRESSURE: 3758200 -11380 -239.122 9.65544 -239.122 -11877.9 -155.047 19.127 -166.042 -12586.5 GPRESSURE: 3758200 1300.92 -330.412 58.0303 75.8945 568.321 -177.007 128.371 -195.74 -517.254 PRESSAVG: 3758200 665.595 30.3599 36.2746 30.3599 338.182 -55.2259 49.2476 -77.0819 -981.213 GPRESSAVG: 3758200 670.321 36.2658 40.9087 38.4609 335.734 -48.6636 55.8472 -87.7535 -970.621 ENERGY: 3758200 6366.2636 12215.6182 5017.4686 237.9597 -113820.6154 1535.1575 1.1859 0.0000 35408.5121 -53038.4500 310.2274 -88446.9620 -52854.5266 308.7794 -11948.1353 450.6611 454484.1225 7.5213 11.8112 SMD 3758300 -12.746 -6.30085 -31.5079 0 0 -242.167 PRESSURE: 3758300 -11929.5 -218.337 203.493 -218.337 -12307.5 186.571 220.104 181.881 -13434.2 GPRESSURE: 3758300 376.083 49.6842 130.961 -39.4354 282.232 -10.8334 157.253 81.8339 -1258 PRESSAVG: 3758300 613.638 6.51727 -34.6458 6.51727 227.317 -59.193 -22.149 -67.7337 -924.169 GPRESSAVG: 3758300 601.747 -2.30863 -43.0438 4.09543 230.951 -61.7346 -22.6304 -49.1863 -927.164 ENERGY: 3758300 6387.4676 12227.0085 4985.8544 236.3971 -113081.1172 1061.6165 2.0788 0.0000 35103.5697 -53077.1246 307.5556 -88180.6943 -52892.4948 308.9805 -12557.0612 -199.8951 456009.7191 -27.7378 -31.4890 SMD 3758400 -13.025 -6.33266 -31.8575 0 0 -121.065 PRESSURE: 3758400 -11818.3 -128.481 -127.675 -128.481 -12222 269.766 -112.095 249.415 -13225.8 GPRESSURE: 3758400 500.649 48.0369 -153.05 54.766 325.615 87.0914 32.3224 156.096 -1004.11 PRESSAVG: 3758400 638.353 -2.40752 64.5495 -2.40752 333.119 90.6956 81.0326 80.1317 -918.14 GPRESSAVG: 3758400 636.933 -2.60993 60.4866 -11.4607 325.348 90.7117 82.0573 69.98 -916.535 ENERGY: 3758400 6442.8588 12182.8442 5023.0246 246.1831 -113433.5816 1262.1029 2.6946 0.0000 35173.2527 -53100.6207 308.1662 -88273.8735 -52911.6963 308.8229 -12422.0113 -59.2806 455172.6982 17.7771 15.2484 SMD 3758500 -13.1081 -6.4889 -31.6184 0 0 -204.488 PRESSURE: 3758500 -11392.8 -106.092 -69.6952 -106.092 -12099.7 71.4393 -52.9613 61.4807 -13031.4 GPRESSURE: 3758500 389.336 81.5797 127.109 33.355 137.587 75.2024 109.187 141.605 -1016 PRESSAVG: 3758500 535.67 -54.2144 49.8546 -54.2144 355.491 122.996 63.9055 106.174 -951.658 GPRESSAVG: 3758500 532.961 -58.354 54.0903 -47.2268 356.72 124.424 61.9821 109.823 -951.528 ENERGY: 3758500 6329.9414 12201.3848 4985.0749 256.8287 -113078.6911 1076.4678 1.7524 0.0000 35257.9364 -52969.3047 308.9081 -88227.2411 -52780.1428 308.7609 -12174.6602 -163.0264 456172.7855 -20.1657 -20.6156 SMD 3758600 -13.007 -6.09851 -32.1213 0 0 -30.12 PRESSURE: 3758600 -11157 -416.778 -55.0365 -416.778 -12435.2 -37.5364 -24.6126 -43.6956 -13145 GPRESSURE: 3758600 909.267 80.0554 -15.3973 -135.155 36.7505 106.696 39.8987 -77.9064 -1130.65 PRESSAVG: 3758600 716.542 -46.9502 -60.4286 -46.9502 252.912 20.2145 -36.4616 15.4127 -919.365 GPRESSAVG: 3758600 727.568 -37.8657 -53.0122 -43.9756 250.222 16.0955 -36.015 17.8253 -914.981 ENERGY: 3758600 6418.7125 12306.7020 5000.4266 250.7949 -113358.2145 1260.0360 4.0326 0.0000 35226.0484 -52891.4615 308.6287 -88117.5099 -52709.1253 309.6757 -12245.7506 -61.5457 457072.1505 16.6963 20.9364 SMD 3758700 -12.8249 -6.17178 -32.1101 0 0 -34.3449 PRESSURE: 3758700 -11405.5 -205.667 -45.6474 -205.667 -11902.7 -143.291 -24.2169 -163.395 -13190.6 GPRESSURE: 3758700 1029.53 16.8048 22.9787 -2.77809 559.217 97.3722 108.309 0.403649 -948.186 PRESSAVG: 3758700 648.966 -126.574 -36.3603 -126.574 161.544 -64.1305 -9.91227 -76.1177 -884.871 GPRESSAVG: 3758700 649.645 -129.788 -39.2218 -126.607 165.382 -55.7015 -14.7869 -90.677 -887.525 ENERGY: 3758700 6451.8348 12245.7071 4971.8554 231.8145 -113761.2049 1519.6888 3.3287 0.0000 35385.7277 -52951.2480 310.0277 -88336.9757 -52765.1811 310.4214 -12166.2633 213.5214 455130.8051 -24.7870 -24.1663 SMD 3758800 -13.1418 -6.20162 -31.9729 0 0 -82.354 PRESSURE: 3758800 -11760.6 -591.369 -264.079 -591.369 -11625.8 -169.25 -251.026 -189.279 -13182.7 GPRESSURE: 3758800 518.726 -204.945 -152.368 -236.579 535.31 -213.571 -194.83 -32.1453 -822.128 PRESSAVG: 3758800 673.016 -129.154 -69.9942 -129.154 265.131 -17.4639 -54.0551 -38.6585 -973.312 GPRESSAVG: 3758800 677.217 -127.513 -76.8754 -122.824 262.81 -31.5541 -47.1807 -26.9054 -980.928 ENERGY: 3758800 6333.9018 12196.6405 5069.4080 286.2356 -113491.6354 1362.8963 2.0860 0.0000 35293.5732 -52946.8939 309.2203 -88240.4671 -52756.6408 310.3179 -12189.6977 77.3026 455721.6839 -11.7217 -13.6337 SMD 3758900 -12.811 -6.28718 -31.9125 0 0 -103.701 PRESSURE: 3758900 -11820.3 -672.692 330.214 -672.692 -12281.4 -1.07053 341.62 -16.978 -13864.6 GPRESSURE: 3758900 430.325 -536.728 221.866 -539.651 202.216 59.9872 95.5041 -80.9197 -1312.48 PRESSAVG: 3758900 673.19 -215.672 -32.9449 -215.672 366.186 46.8898 -19.4328 30.4145 -1016.85 GPRESSAVG: 3758900 662.511 -213.166 -32.647 -227.262 359.245 46.3561 -19.3002 23.028 -1015.12 ENERGY: 3758900 6411.5717 12252.0629 5054.3784 254.3537 -113641.9024 1337.6868 2.3224 0.0000 35381.1354 -52948.3910 309.9875 -88329.5265 -52760.7299 309.9068 -12655.4554 -226.6468 455689.2391 7.5075 2.2124 SMD 3759000 -12.919 -6.23152 -32.1831 0 0 -10.0274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3759000 -11837.3 3.09562 -320.71 3.09562 -11333 -361.353 -305.168 -369.831 -13188 GPRESSURE: 3759000 568.659 98.6532 -355.954 123.384 667.287 -114.401 -50.9157 -158.096 -963.113 PRESSAVG: 3759000 613.368 -127.42 2.46012 -127.42 417.317 -26.4092 15.9228 -41.0892 -879.697 GPRESSAVG: 3759000 615.273 -126.266 4.31735 -129.963 420.814 -22.6728 8.20975 -38.8507 -885.945 TIMING: 3759000 CPU: 57379.5, 0.0229987/step Wall: 57379.5, 0.0229987/step, 22.3598 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3759000 6494.8686 12341.2256 5025.3913 253.8046 -113037.9237 1067.5913 1.5697 0.0000 34918.3560 -52935.1167 305.9329 -87853.4727 -52754.3236 308.2764 -12119.4278 90.9445 454928.5383 50.3295 50.0473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3759000 WRITING COORDINATES TO DCD FILE AT STEP 3759000 WRITING COORDINATES TO RESTART FILE AT STEP 3759000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3759000 FINISHED WRITING RESTART VELOCITIES SMD 3759100 -13.1405 -6.30189 -31.8721 0 0 -118.414 PRESSURE: 3759100 -11787.1 -109.942 -6.86246 -109.942 -11463.3 -2.77916 3.31616 -18.1591 -12930.7 GPRESSURE: 3759100 609.914 -40.2649 -93.4939 -282.372 479.76 184.511 -3.95556 31.86 -797.042 PRESSAVG: 3759100 698.961 -11.1748 -69.7384 -11.1748 357.842 31.5597 -58.2594 18.8643 -1027.98 GPRESSAVG: 3759100 690.016 -11.0659 -68.8837 -4.93515 363.012 41.3812 -54.4144 8.38413 -1021.24 ENERGY: 3759100 6365.9149 12308.3266 5027.5025 241.9328 -113298.3256 1163.7375 1.5703 0.0000 35309.1695 -52880.1715 309.3570 -88189.3411 -52696.5992 309.4145 -12060.3733 97.5441 454597.7445 9.6067 10.5950 SMD 3759200 -12.8389 -6.39871 -31.7769 0 0 -151.83 PRESSURE: 3759200 -11555 126.448 82.3642 126.448 -11975.2 -124.638 89.5874 -122.831 -13163.5 GPRESSURE: 3759200 601.522 22.5407 138.513 79.872 281.797 41.0655 134.607 127.056 -969.231 PRESSAVG: 3759200 624.985 -13.3163 11.6627 -13.3163 383.08 73.6936 19.7432 69.5889 -1044.06 GPRESSAVG: 3759200 629.209 -13.3966 14.0205 -15.1715 377.415 62.7546 13.8428 85.3876 -1042.92 ENERGY: 3759200 6411.7908 12190.7374 4983.3343 237.1314 -113379.4428 1277.7423 0.8736 0.0000 35313.3570 -52964.4761 309.3937 -88277.8331 -52783.9105 309.9771 -12231.2402 -28.6376 455042.3983 -11.9998 -12.0974 LDB: ============= START OF LOAD BALANCING ============== 57391.8 LDB: ============== END OF LOAD BALANCING =============== 57391.8 SMD 3759300 -13.4403 -6.10863 -31.4886 0 0 -252.348 PRESSURE: 3759300 -11362.2 -270.025 91.8177 -270.025 -11425.8 22.672 107.145 14.9281 -13242.8 GPRESSURE: 3759300 751.351 -146.422 205.487 22.9111 628.39 227.102 130.623 96.069 -1161.79 PRESSAVG: 3759300 686.276 -58.3964 5.7563 -58.3964 442.581 3.17572 18.2551 0.751596 -1066.26 GPRESSAVG: 3759300 685.645 -57.6472 1.17972 -56.4302 436.998 10.1856 24.0382 -3.95252 -1062.28 ENERGY: 3759300 6364.7103 12214.8748 4974.5882 239.3285 -113433.1644 1404.8969 2.3081 0.0000 35182.4831 -53049.9746 308.2470 -88232.4577 -52866.4460 309.3446 -12010.2767 72.6513 455725.9308 20.8669 20.1211 LDB: ============= START OF LOAD BALANCING ============== 57394.1 LDB: TIME 57394.1 LOAD: AVG 1.51236 MAX 1.56366 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.23146 LDB: TIME 57394.1 LOAD: AVG 1.51236 MAX 1.56366 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23146 LDB: ============== END OF LOAD BALANCING =============== 57394.1 SMD 3759400 -13.2593 -6.07815 -32.0308 0 0 -64.3219 PRESSURE: 3759400 -11566.5 -80.0078 12.7919 -80.0078 -11939.1 -244.521 21.729 -271.176 -13266.5 GPRESSURE: 3759400 535.293 -25.7418 92.6541 -61.8532 202.198 -52.4186 -58.7444 -182.994 -1213.09 PRESSAVG: 3759400 711.557 -2.14033 -50.9348 -2.14033 407.636 20.0983 -40.0911 2.82285 -1170.41 GPRESSAVG: 3759400 709.291 -1.88855 -52.6435 -0.890267 414.238 12.0875 -43.4198 -4.94219 -1177.38 ENERGY: 3759400 6315.7990 12235.8831 5070.6822 262.0938 -113400.7063 1412.5513 2.4173 0.0000 35048.4958 -53052.7838 307.0731 -88101.2796 -52867.2676 308.5953 -12257.3408 -158.5347 455881.9608 -17.0728 -17.9515 SMD 3759500 -12.5251 -6.50731 -32.2166 0 0 -0.14681 PRESSURE: 3759500 -10724 158.408 -93.2519 158.408 -11320.4 -225.792 -80.9195 -241.723 -13335.1 GPRESSURE: 3759500 1383.38 304.208 -49.5655 175.858 611.048 -153.415 137.06 -98.0837 -804.222 PRESSAVG: 3759500 723.69 19.472 -86.0688 19.472 335.43 -4.337 -75.2063 -26.6972 -1091.53 GPRESSAVG: 3759500 722.108 15.282 -83.5119 13.911 333.665 9.92231 -72.2268 -24.902 -1089.69 ENERGY: 3759500 6325.0124 12312.9786 4997.1904 262.4421 -113468.6625 1259.9929 1.6307 0.0000 35291.5331 -53017.8823 309.2025 -88309.4154 -52829.2942 308.9983 -11793.1811 396.7361 454939.3105 -10.8020 -11.3069 SMD 3759600 -12.6274 -6.29823 -32.2367 0 -0 6.5046 PRESSURE: 3759600 -11426.5 -551.262 -34.8858 -551.262 -12578.4 184.682 -27.461 177.473 -13858.1 GPRESSURE: 3759600 686.429 -362.595 75.4086 -423.665 -303.979 97.112 106.519 36.9133 -1696.06 PRESSAVG: 3759600 768.195 43.9738 44.7419 43.9738 259.688 44.9216 53.5365 31.048 -1015.41 GPRESSAVG: 3759600 773.606 38.1652 50.2222 44.8434 259.898 35.7723 55.444 30.0478 -1012.36 ENERGY: 3759600 6450.0865 12283.0774 4948.5495 221.6305 -113525.8135 1293.3561 1.0963 0.0000 35314.8956 -53013.1216 309.4072 -88328.0172 -52832.2983 309.7699 -12620.9917 -437.8716 455232.8404 4.1585 7.0493 SMD 3759700 -12.7973 -6.43292 -31.8394 0 0 -131.885 PRESSURE: 3759700 -11140.1 51.3479 -460.779 51.3479 -11541.2 -322.962 -453.174 -323.898 -12038.7 GPRESSURE: 3759700 1283.08 -11.6856 -196.855 13.5733 798.89 -191.217 -187.779 -89.4851 -328.804 PRESSAVG: 3759700 825.684 52.6567 -91.9936 52.6567 290.402 65.2913 -83.2158 62.2779 -1119.46 GPRESSAVG: 3759700 823.394 65.1422 -85.0717 46.6054 294.001 66.4318 -85.4006 67.6743 -1126.22 ENERGY: 3759700 6384.9350 12086.1858 5016.4584 252.3599 -113545.1777 1432.3729 1.0597 0.0000 35232.2750 -53139.5310 308.6833 -88371.8059 -52954.1884 308.9874 -11573.3095 584.3901 455146.7902 -1.1247 -2.9416 SMD 3759800 -13.2024 -5.89935 -31.5944 0 0 -217.313 PRESSURE: 3759800 -11185.9 164.398 -475.554 164.398 -11671 -182.035 -470.405 -188.58 -12538.9 GPRESSURE: 3759800 891.685 -25.5629 -154.307 39.9494 636.45 -276.367 -92.2862 -241.598 -657.217 PRESSAVG: 3759800 764.994 -42.989 -88.948 -42.989 308.032 113.046 -81.1343 111.934 -1038.07 GPRESSAVG: 3759800 768.204 -53.6439 -94.8642 -43.1846 311.322 103.045 -79.9033 125.585 -1035.98 ENERGY: 3759800 6407.5753 12137.4346 5054.5545 256.0704 -113730.2419 1517.4094 1.3135 0.0000 35284.3307 -53071.5535 309.1394 -88355.8843 -52882.7640 309.1159 -11798.5915 290.3060 454956.2105 11.6515 14.5141 SMD 3759900 -13.1852 -5.98581 -31.7103 0 0 -177.407 PRESSURE: 3759900 -11692.2 -185.854 154.198 -185.854 -12473.6 318.662 166.901 301.727 -13874.5 GPRESSURE: 3759900 284.465 -276.797 238.113 -180.83 22.3333 352.206 191.918 -1.10775 -1786.92 PRESSAVG: 3759900 713.63 -31.8676 -22.7939 -31.8676 362.088 41.1749 -14.0672 30.2896 -1092.1 GPRESSAVG: 3759900 709.678 -35.0914 -32.6705 -34.7729 356.507 54.1432 -15.3739 22.7304 -1083.58 ENERGY: 3759900 6325.1212 12248.1888 5055.3294 256.9945 -113265.1884 998.8512 1.3338 0.0000 35294.9309 -53084.4387 309.2322 -88379.3696 -52890.3479 308.9450 -12680.1076 -493.3722 455027.5695 -5.4618 -5.7994 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3760000 -13.0203 -5.93162 -31.7918 0 0 -149.454 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3760000 -10876.3 -19.9189 239.53 -19.9189 -12215.6 100.161 254.694 88.1621 -13082.2 GPRESSURE: 3760000 801.688 -176.623 225.318 -160.748 101.613 96.1362 391.73 121.849 -1105.99 PRESSAVG: 3760000 811.858 -71.881 116.529 -71.881 320.723 154.029 130.678 141.386 -1162.39 GPRESSAVG: 3760000 819.255 -71.3599 114.698 -72.6963 318.411 157.619 128.215 132.398 -1167.13 TIMING: 3760000 CPU: 57402.6, 0.0230481/step Wall: 57402.6, 0.0230481/step, 22.4015 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760000 6315.8338 12284.4833 5043.3792 234.9556 -113696.4410 1417.5729 1.1094 0.0000 35303.1470 -53095.9599 309.3042 -88399.1069 -52905.2367 309.0096 -12058.0585 -67.5614 455790.5649 -9.9377 -9.8212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3760000 WRITING COORDINATES TO DCD FILE AT STEP 3760000 WRITING COORDINATES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART VELOCITIES SMD 3760100 -12.9823 -6.05475 -31.6444 0 0 -201.004 PRESSURE: 3760100 -11624.4 376.375 -259.276 376.375 -12536.7 20.8538 -249.652 18.7772 -13230.7 GPRESSURE: 3760100 532.261 210.494 -265.738 231.418 189.929 -60.2559 -427 -4.52494 -1127.05 PRESSAVG: 3760100 771.832 -27.7651 51.8387 -27.7651 320.637 100.718 66.1813 92.207 -1115.53 GPRESSAVG: 3760100 766.211 -32.5831 59.9765 -24.3085 331.237 87.3196 74.5436 102.445 -1114.31 ENERGY: 3760100 6341.4859 12318.9050 5012.2257 259.1755 -113751.6696 1415.4289 0.2811 0.0000 35344.0246 -53060.1430 309.6624 -88404.1676 -52874.4426 309.5662 -12463.9351 -134.9521 456027.9825 -7.6889 -5.6217 SMD 3760200 -12.6925 -6.27036 -31.6809 0 0 -188.659 PRESSURE: 3760200 -11335.3 122.416 -535.033 122.416 -12399.2 29.6511 -531.59 22.1793 -12767.2 GPRESSURE: 3760200 1136.38 -166.474 -304.563 -7.5352 449.266 30.487 -196.919 -154.675 -511.848 PRESSAVG: 3760200 775.922 -123.775 -16.9952 -123.775 316.294 49.9804 -9.47561 47.9052 -1065.46 GPRESSAVG: 3760200 779.528 -121.094 -17.4242 -114.928 313.782 58.3279 -17.7936 46.4319 -1065.07 ENERGY: 3760200 6384.8650 12114.3279 4994.3862 257.4775 -113727.2683 1516.6405 0.6378 0.0000 35396.4697 -53062.4636 310.1219 -88458.9334 -52874.4934 309.1421 -12167.2388 357.9325 454913.5180 8.9177 9.4141 SMD 3760300 -12.6895 -5.89733 -32.0345 0 0 -66.1831 PRESSURE: 3760300 -11547.4 -81.9828 -151.483 -81.9828 -12049.5 95.0073 -142.188 73.9617 -13162.8 GPRESSURE: 3760300 706.881 23.4727 11.0664 -236.29 328.429 155.472 66.3754 60.3817 -1128.26 PRESSAVG: 3760300 781.472 -87.1769 -8.79669 -87.1769 228.985 176.574 -3.41614 163.127 -909.358 GPRESSAVG: 3760300 779.048 -86.4512 -14.0937 -85.0053 214.602 177.475 4.81908 165.561 -915.733 ENERGY: 3760300 6318.6332 12277.4129 4969.4348 254.2711 -113211.4068 1078.3325 1.5407 0.0000 35314.1662 -52997.6154 309.4008 -88311.7816 -52803.6715 309.4288 -12253.2428 -30.9839 456024.2177 33.6994 25.9725 SMD 3760400 -12.9964 -6.31705 -31.4296 0 0 -276.654 PRESSURE: 3760400 -11567 178.113 157.259 178.113 -12483.7 178.705 166.959 155.491 -12909.4 GPRESSURE: 3760400 714.54 -50.9965 37.9079 20.7433 80.3663 109.915 -58.5263 -93.5406 -852.723 PRESSAVG: 3760400 721.256 -86.6042 -13.2569 -86.6042 234.138 169.372 -1.97407 149.229 -962.203 GPRESSAVG: 3760400 725.834 -76.2531 -5.39375 -97.0401 243.06 176.843 -7.02796 142.703 -963.988 ENERGY: 3760400 6361.0029 12274.7430 5029.3221 260.9019 -113527.8216 1153.6254 1.4569 0.0000 35440.6684 -53006.1010 310.5091 -88446.7694 -52823.9947 310.0697 -12320.0315 -19.2724 454889.0718 -2.2698 1.6355 SMD 3760500 -12.6636 -5.83446 -31.3635 0 0 -299.966 PRESSURE: 3760500 -11157.7 -196.13 -38.9232 -196.13 -11841.2 -15.0764 -33.553 -36.7033 -13144 GPRESSURE: 3760500 1101.54 -144.332 -78.4584 -20.4695 514.356 52.1277 182.242 12.9447 -1072.49 PRESSAVG: 3760500 868.118 -61.6822 56.7444 -61.6822 123.262 218.596 62.7986 194.675 -943.685 GPRESSAVG: 3760500 858.118 -59.9355 60.6194 -65.1962 125.463 209.7 61.2595 197.092 -931.567 ENERGY: 3760500 6380.2947 12254.5910 4990.3103 233.0534 -113461.5286 1238.6759 0.9632 0.0000 35358.0968 -53005.5433 309.7857 -88363.6401 -52819.2562 310.6428 -12047.6277 181.1361 454074.0692 15.8984 17.3381 SMD 3760600 -12.9769 -5.83796 -31.3255 0 0 -313.54 PRESSURE: 3760600 -11561.9 -191.895 174.095 -191.895 -12383.8 366.116 182.376 325.531 -13305.4 GPRESSURE: 3760600 466.821 24.2619 58.8785 -139.329 -119.612 100.959 312.798 315.696 -1267.96 PRESSAVG: 3760600 745.933 -144.785 -43.7456 -144.785 161.88 112.74 -33.2921 84.0626 -909.683 GPRESSAVG: 3760600 754.2 -157.611 -52.415 -133.544 147.356 115.826 -20.7918 80.2931 -921.861 ENERGY: 3760600 6358.9533 12172.3655 5014.4856 247.2563 -113109.0009 1055.4625 3.2607 0.0000 35252.6666 -53004.5503 308.8619 -88257.2169 -52820.1472 309.2952 -12417.0535 -306.9177 455592.5680 -0.6234 -6.7684 SMD 3760700 -12.9375 -6.34596 -31.6565 0 0 -198.899 PRESSURE: 3760700 -10872.2 -47.6252 -30.1624 -47.6252 -11910.6 35.798 -17.8972 6.19001 -12477.4 GPRESSURE: 3760700 1118.45 -142.185 -47.8417 -94.4289 333.217 -124.499 -49.1151 32.5273 -498.961 PRESSAVG: 3760700 761.628 -125.877 74.3892 -125.877 166.017 84.4571 83.8262 50.0596 -981.878 GPRESSAVG: 3760700 762.966 -120.848 86.1848 -133.657 171.711 77.8474 82.4095 53.3419 -974.005 ENERGY: 3760700 6529.1587 12295.6056 5020.2471 239.0882 -113458.5276 1389.3014 2.8880 0.0000 35136.8704 -52845.3682 307.8474 -87982.2386 -52671.8969 309.4939 -11753.3849 317.5698 455115.6014 -18.0777 -13.1093 SMD 3760800 -13.3738 -6.05482 -31.456 0 0 -268.875 PRESSURE: 3760800 -11597 -89.8361 -236.224 -89.8361 -11524.4 -107.82 -229.663 -136.255 -12783.2 GPRESSURE: 3760800 725.666 -140.259 -125.422 -167.876 688.453 -68.3639 -229.036 -50.9658 -1129.79 PRESSAVG: 3760800 682.864 -50.4739 -21.7231 -50.4739 294.856 99.7613 -12.0274 71.1 -1049.62 GPRESSAVG: 3760800 686.022 -48.899 -33.4641 -49.81 313.253 98.4119 -10.361 65.8727 -1056.67 ENERGY: 3760800 6384.4477 12126.8307 5060.9130 249.6819 -113408.5049 1286.6429 1.8381 0.0000 35424.9332 -52873.2174 310.3712 -88298.1506 -52688.4146 309.5880 -11968.1939 94.7752 455963.5328 -23.9676 -19.1304 SMD 3760900 -12.8263 -6.1635 -31.7308 0 0 -173.752 PRESSURE: 3760900 -11974.1 -111.796 -156.64 -111.796 -12046.2 -163.254 -153.074 -201.483 -13725.7 GPRESSURE: 3760900 632.585 2.74524 -250.409 48.4002 233.069 -16.8292 -139.53 23.3182 -1332.5 PRESSAVG: 3760900 758.079 -141.612 -58.3771 -141.612 321.117 82.5089 -55.5895 46.409 -1001.11 GPRESSAVG: 3760900 754.331 -146.413 -58.4152 -130.225 318.339 84.6212 -61.8937 50.2603 -993.387 ENERGY: 3760900 6417.4556 12312.8137 4981.7173 255.2770 -113269.0367 1039.1401 3.5186 0.0000 35317.5890 -52941.5255 309.4307 -88259.1145 -52755.2023 309.5328 -12582.0141 -155.6160 455494.8670 26.0283 26.4275 SMD 3761000 -12.6769 -6.10778 -31.6962 0 0 -186.141 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3761000 -12339.8 39.2584 50.7714 39.2584 -11795.7 293.489 55.6703 253.292 -13436.9 GPRESSURE: 3761000 247.559 -79.5043 27.3273 68.5064 289.257 280.494 130.794 186.443 -1335.64 PRESSAVG: 3761000 643.938 -22.5702 -81.2847 -22.5702 308.188 -25.9712 -75.276 -64.5602 -1029.84 GPRESSAVG: 3761000 644.947 -6.5426 -75.9032 -34.0156 296.668 -12.3111 -85.1135 -65.6956 -1038.61 TIMING: 3761000 CPU: 57425.5, 0.0229535/step Wall: 57425.5, 0.0229535/step, 22.3032 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3761000 6376.9933 12389.1784 5059.6671 254.3630 -113330.7854 1097.7156 4.3606 0.0000 35130.8941 -53017.6133 307.7950 -88148.5074 -52837.4655 309.2086 -12524.1065 -266.2751 455822.9824 -25.9036 -32.3319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3761000 WRITING COORDINATES TO DCD FILE AT STEP 3761000 WRITING COORDINATES TO RESTART FILE AT STEP 3761000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3761000 FINISHED WRITING RESTART VELOCITIES SMD 3761100 -13.0317 -6.35375 -31.7871 0 0 -154.904 PRESSURE: 3761100 -12196.3 -42.7253 131.008 -42.7253 -11836.3 89.4279 135.853 54.5634 -13133.3 GPRESSURE: 3761100 519.819 59.7455 132.478 -61.8689 350.025 -72.0412 339.591 -22.222 -1190.19 PRESSAVG: 3761100 769.573 -118.504 -82.8852 -118.504 282.715 141.175 -80.3783 103.101 -1132.26 GPRESSAVG: 3761100 759.577 -132.1 -80.9787 -126.22 288.325 128.976 -70.4805 97.0094 -1127.29 ENERGY: 3761100 6500.3073 12348.9360 4947.3407 249.1678 -113226.4494 1209.0015 2.7592 0.0000 35145.2053 -52823.7316 307.9204 -87968.9369 -52642.8640 309.3810 -12388.6504 -106.7806 455127.2974 -26.6561 -26.4638 SMD 3761200 -12.4746 -5.85035 -31.8342 0 0 -138.879 PRESSURE: 3761200 -11534.4 43.2235 -333.74 43.2235 -12253.1 3.56135 -326.787 -20.1687 -13608.9 GPRESSURE: 3761200 804.388 60.9382 -206.436 -156.91 136.354 84.3312 -145.856 140.312 -1380.35 PRESSAVG: 3761200 639.977 -118.034 16.3428 -118.034 335.657 18.6665 21.8886 -12.7723 -933.213 GPRESSAVG: 3761200 636.46 -111.662 23.0312 -118.62 337.563 16.3043 24.2425 -10.3323 -930.861 ENERGY: 3761200 6370.4285 12224.1932 5056.9521 254.8377 -113011.5506 870.2204 1.7357 0.0000 35342.3099 -52890.8731 309.6473 -88233.1831 -52710.5551 309.8379 -12465.4671 -146.5349 455837.1034 14.1404 14.3873 SMD 3761300 -12.7171 -6.41267 -31.8188 0 0 -144.584 PRESSURE: 3761300 -11078.9 -2.47684 98.8627 -2.47684 -12020.8 139.659 107.748 113.366 -12940.3 GPRESSURE: 3761300 945.572 -142.049 50.0247 -118.087 258.317 98.1531 25.0526 23.0204 -609.187 PRESSAVG: 3761300 774.574 -62.0741 26.0453 -62.0741 349.96 10.596 35.381 -13.2207 -1153.72 GPRESSAVG: 3761300 774.246 -66.773 18.804 -56.4572 349.737 14.1947 31.4006 -8.18421 -1144.88 ENERGY: 3761300 6370.8060 12347.3678 5015.2491 244.9664 -113302.0534 1142.1552 1.7812 0.0000 35290.9716 -52888.7562 309.1975 -88179.7278 -52706.5199 309.4933 -12013.3234 198.2338 453849.2689 -9.7290 -6.9647 SMD 3761400 -12.4469 -5.89064 -32.2545 0 -0 6.41555 PRESSURE: 3761400 -11678.8 -160.806 390.637 -160.806 -11878.6 -224.201 389.831 -252.635 -12628.1 GPRESSURE: 3761400 614.471 -249.439 440.001 -67.5439 394.372 -20.2069 52.784 -29.063 -811.591 PRESSAVG: 3761400 660.757 -91.4426 174.706 -91.4426 305.22 -67.6674 180.005 -94.0869 -938.969 GPRESSAVG: 3761400 671.71 -88.7497 169.833 -89.0133 302.429 -65.7747 180.341 -94.5895 -945.29 ENERGY: 3761400 6460.8567 12317.4465 5110.7742 266.7885 -113224.3390 1020.2133 2.3661 0.0000 35103.1027 -52942.7911 307.5516 -88045.8938 -52759.2354 309.3863 -12061.8125 65.7507 454295.1325 9.0026 9.6165 SMD 3761500 -12.2664 -5.92937 -31.9249 0 0 -108.414 PRESSURE: 3761500 -11619.9 -111.879 77.9723 -111.879 -12278.4 2.54937 76.3391 -21.0411 -13206.8 GPRESSURE: 3761500 849.939 -179.937 23.7638 -261.568 215.353 3.49309 -31.8161 108.914 -1057.75 PRESSAVG: 3761500 718.831 -56.7509 45.6035 -56.7509 301.383 99.0541 44.7777 71.72 -1032.29 GPRESSAVG: 3761500 715.614 -57.5756 52.3978 -61.7158 302.499 103.776 46.1877 65.0264 -1028.38 ENERGY: 3761500 6413.0090 12285.0060 5022.5283 257.8935 -113255.6371 999.7727 2.3834 0.0000 35379.4467 -52895.5975 309.9727 -88275.0442 -52710.3736 309.8367 -12368.3506 2.5125 453990.9830 -4.0253 -3.4237 SMD 3761600 -12.6619 -5.99407 -31.9224 0 0 -109.623 PRESSURE: 3761600 -11741.5 -175.819 87.3941 -175.819 -13021.8 629.7 93.7361 599.85 -13871.7 GPRESSURE: 3761600 345.506 -212.747 147.165 -4.64115 -577.392 354.2 151.086 205.92 -1710.08 PRESSAVG: 3761600 827.074 -58.1941 102.569 -58.1941 191.762 29.4716 102.407 1.2438 -976.81 GPRESSAVG: 3761600 828.838 -60.3088 99.6421 -44.1275 181.131 23.7557 94.6622 4.20998 -977.057 ENERGY: 3761600 6431.5360 12346.2511 5018.7890 241.9558 -112860.5230 635.5672 4.3300 0.0000 35209.8066 -52972.2873 308.4864 -88182.0939 -52781.8177 309.4915 -12878.3167 -647.3226 455504.3093 14.0087 10.9706 SMD 3761700 -12.5583 -5.89535 -31.5659 0 0 -233.845 PRESSURE: 3761700 -11348.1 -7.22554 -170.641 -7.22554 -12119.4 338.042 -162.83 317.524 -12904.9 GPRESSURE: 3761700 1001.39 4.7473 -4.89265 -13.6814 367.581 177.487 83.7566 89.6984 -870.971 PRESSAVG: 3761700 761.107 -97.9225 27.5477 -97.9225 197.54 141.616 35.4821 118.175 -1073.41 GPRESSAVG: 3761700 766.328 -91.5626 25.7058 -104.32 208.691 146.725 34.5012 109.685 -1077.31 ENERGY: 3761700 6446.1356 12318.3889 5081.0270 247.3312 -113641.2584 1241.3328 3.2695 0.0000 35387.8283 -52915.9450 310.0461 -88303.7734 -52731.7562 309.8418 -12124.1339 166.0016 453632.4510 -38.2548 -34.0960 SMD 3761800 -12.3484 -5.80243 -31.5852 0 0 -227.457 PRESSURE: 3761800 -11487.8 3.57565 11.2375 3.57565 -12457.6 71.6597 25.1952 49.3374 -13048.6 GPRESSURE: 3761800 656.502 -98.0768 -150.685 -150.309 58.2409 172.272 -13.161 106.29 -882.868 PRESSAVG: 3761800 747.758 17.2283 -19.747 17.2283 315.312 59.002 -8.71641 34.384 -940.05 GPRESSAVG: 3761800 744.389 19.296 -18.9389 17.6689 302.813 55.8206 -14.6312 37.8841 -941.938 ENERGY: 3761800 6376.2646 12309.5021 4993.3916 246.0018 -113003.5308 922.2417 3.0342 0.0000 35269.6532 -52883.4414 309.0108 -88153.0947 -52698.9343 309.5917 -12331.3453 -56.0417 455653.2184 41.0065 35.0881 SMD 3761900 -12.4272 -6.07044 -31.6726 0 0 -197.454 PRESSURE: 3761900 -11396.8 13.7066 192.335 13.7066 -12509.6 0.549133 200.202 -24.7913 -13534.4 GPRESSURE: 3761900 725.226 102.044 141.35 -34.0003 -107.05 120.845 135.424 -18.3868 -1116.65 PRESSAVG: 3761900 736.523 -61.6882 154.901 -61.6882 160.99 31.6139 166.103 7.66188 -920.976 GPRESSAVG: 3761900 729.101 -56.3852 160.811 -71.018 170.625 27.0294 161.764 12.6711 -909.552 ENERGY: 3761900 6442.4447 12200.2667 5072.2528 247.5571 -113447.9508 1334.9026 2.3373 0.0000 35296.2325 -52851.9571 309.2436 -88148.1897 -52665.8722 309.2783 -12480.2595 -166.1587 455621.0866 -7.8209 -3.2752 SMD 3762000 -12.4245 -6.08263 -31.4716 0 0 -267.626 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3762000 -11475.7 -270.144 193.183 -270.144 -11972.3 46.4742 208.409 16.4608 -13154.8 GPRESSURE: 3762000 612.063 -193.488 82.6065 -150.532 397.579 -112.984 72.2137 -84.0154 -1025.05 PRESSAVG: 3762000 740.957 5.79459 92.591 5.79459 288.143 40.6275 101.893 14.155 -915.183 GPRESSAVG: 3762000 746.198 -5.42392 80.43 24.0082 283.246 42.5057 119.183 11.4234 -922.915 TIMING: 3762000 CPU: 57448.5, 0.0230187/step Wall: 57448.5, 0.0230187/step, 22.3601 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3762000 6352.7874 12091.0917 5020.6529 278.5524 -113102.0074 1078.1138 3.4608 0.0000 35393.4864 -52883.8621 310.0957 -88277.3485 -52701.8570 309.5151 -12200.9062 -5.1371 455608.2726 37.9721 35.5098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3762000 WRITING COORDINATES TO DCD FILE AT STEP 3762000 WRITING COORDINATES TO RESTART FILE AT STEP 3762000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3762000 FINISHED WRITING RESTART VELOCITIES SMD 3762100 -12.8273 -5.48537 -31.141 0 0 -382.812 PRESSURE: 3762100 -11447.5 -11.7055 48.6633 -11.7055 -12265.9 -277.332 67.7581 -301.018 -13655.6 GPRESSURE: 3762100 672.266 81.0794 -143.403 58.4378 62.9844 -86.2948 -44.937 -113.771 -1277.9 PRESSAVG: 3762100 662.245 -69.128 -30.5749 -69.128 241.356 70.5132 -9.76453 39.9946 -997.657 GPRESSAVG: 3762100 659.194 -80.0936 -31.6388 -72.148 240.531 73.1851 -8.80318 37.7796 -998.079 ENERGY: 3762100 6341.4548 12485.3243 5075.4381 259.7813 -113471.7269 1128.2091 2.7765 0.0000 35220.2611 -52958.4816 308.5780 -88178.7428 -52772.9437 309.6981 -12456.3376 -180.8819 455529.3238 -31.3518 -32.7846 SMD 3762200 -12.9408 -5.6754 -31.4684 0 0 -269.434 PRESSURE: 3762200 -12011.9 70.1156 108.037 70.1156 -12159.1 -89.4581 122.407 -106.048 -13567.9 GPRESSURE: 3762200 368.641 254.255 30.911 79.5288 167.579 -120.005 75.739 -8.57138 -1330.31 PRESSAVG: 3762200 742.511 -68.4448 -49.1526 -68.4448 308.04 26.4821 -33.7354 7.34013 -1033.33 GPRESSAVG: 3762200 737.285 -52.7974 -48.831 -83.2195 315.943 24.0398 -29.0298 20.9778 -1033.05 ENERGY: 3762200 6451.9890 12247.8873 4997.7672 241.8434 -113047.8095 861.8225 1.5108 0.0000 35184.3238 -53060.6655 308.2632 -88244.9893 -52878.6559 309.3137 -12579.6329 -264.6981 456238.3329 5.7387 6.7246 SMD 3762300 -12.5103 -6.33806 -31.9775 0 0 -92.9299 PRESSURE: 3762300 -11241.4 -133.879 -251.943 -133.879 -11942.1 357.823 -231.03 339.988 -13350.1 GPRESSURE: 3762300 949.936 14.8362 -18.0113 -136.154 188.862 231.272 -66.5443 94.4861 -1290.26 PRESSAVG: 3762300 705.042 24.6172 -46.4225 24.6172 211.168 141.647 -25.8716 124.678 -955.745 GPRESSAVG: 3762300 712.628 25.2771 -44.4563 33.3921 210.671 143.596 -27.079 109.846 -961.899 ENERGY: 3762300 6360.8417 12314.5196 4953.3257 232.3125 -113346.2770 1104.9336 3.9218 0.0000 35328.1227 -53048.2994 309.5230 -88376.4221 -52863.4189 309.7942 -12177.8582 -50.4885 455412.1439 -13.1784 -12.8662 SMD 3762400 -12.6341 -6.43134 -32.0305 0 0 -74.877 PRESSURE: 3762400 -11894.2 -137.417 -77.6078 -137.417 -12065.1 473.501 -61.9253 454.999 -13396.1 GPRESSURE: 3762400 470.214 109.131 -81.9916 128.17 220.662 198.514 -158.808 203.039 -1119.64 PRESSAVG: 3762400 718.39 35.6182 -39.5048 35.6182 406.764 79.158 -19.6016 60.9755 -1141.63 GPRESSAVG: 3762400 715.972 27.3561 -35.7866 24.3266 408.615 72.8071 -24.493 64.881 -1137.29 ENERGY: 3762400 6517.0081 12254.7125 4951.0093 256.8118 -113406.7910 1182.4982 3.7084 0.0000 35060.4122 -53180.6305 307.1775 -88241.0427 -52990.7206 309.5424 -12451.7862 -142.9202 455283.6237 -5.4908 -4.2337 SMD 3762500 -12.7736 -6.29747 -31.7249 0 0 -181.39 PRESSURE: 3762500 -11607.9 -453.821 -281.256 -453.821 -11793 294.458 -266.088 270.626 -12939.1 GPRESSURE: 3762500 545.177 50.1651 -296.576 -232.562 439.686 205.054 -316.489 -111.195 -939.324 PRESSAVG: 3762500 724.358 -139.769 -53.0122 -139.769 313.443 4.09369 -37.0546 -19.6979 -1129.42 GPRESSAVG: 3762500 722.087 -139.069 -58.7761 -125.922 317.713 3.30683 -19.7579 -29.3206 -1131 ENERGY: 3762500 6400.3750 12228.0675 4933.2839 252.2730 -113285.8511 1087.0985 3.9536 0.0000 35185.8628 -53194.9367 308.2766 -88380.7995 -53017.2029 309.3482 -12113.3450 15.1797 454971.3566 -30.5396 -30.4013 SMD 3762600 -12.5396 -6.74282 -31.8102 0 0 -152.081 PRESSURE: 3762600 -11550.7 -353.07 -57.9729 -353.07 -11823.4 361.326 -39.9372 337.594 -12840.7 GPRESSURE: 3762600 798.911 39.351 76.7275 -220.111 538.135 191.027 -54.8073 -22.0872 -660.542 PRESSAVG: 3762600 611.441 -34.891 -46.2896 -34.891 366.012 95.7882 -30.7443 73.185 -1016.77 GPRESSAVG: 3762600 617.105 -38.6636 -41.9817 -36.6332 358.218 108.442 -35.8793 75.7036 -1014.1 ENERGY: 3762600 6363.0194 12249.7969 4948.5659 254.3932 -113624.8329 1210.8887 3.7311 0.0000 35387.4467 -53206.9910 310.0428 -88594.4377 -53013.8725 309.5506 -12071.6145 225.5014 454205.5488 -13.1053 -12.9261 SMD 3762700 -12.0817 -6.80858 -31.994 0 0 -88.5713 PRESSURE: 3762700 -11379.3 -639.338 98.0243 -639.338 -12337 120.975 118.621 93.3586 -13205.8 GPRESSURE: 3762700 938.289 -387.282 142.58 -286.42 167.4 -124.603 135.31 -44.3465 -1169.6 PRESSAVG: 3762700 667.378 -66.1513 52.4598 -66.1513 289.414 35.3056 72.1867 11.1481 -982.579 GPRESSAVG: 3762700 666.433 -63.1593 58.9234 -77.2548 291.912 31.6697 59.0907 17.8177 -976.615 ENERGY: 3762700 6420.4793 12310.7501 4927.5099 250.5090 -113365.0033 1209.4427 5.7330 0.0000 35109.0429 -53131.5362 307.6036 -88240.5792 -52946.5926 309.1209 -12307.3781 -21.3025 455122.9881 -8.5957 -6.0903 SMD 3762800 -12.0094 -7.09579 -31.9602 0 0 -100.684 PRESSURE: 3762800 -11096.1 -444.143 -182.642 -444.143 -12265.1 323.39 -168.473 291.916 -13084 GPRESSURE: 3762800 1334.85 -413.399 -67.6715 -384.849 238.343 102.71 -39.2414 54.8742 -880.262 PRESSAVG: 3762800 747.43 -155.779 -62.2125 -155.779 230.43 116.616 -42.7774 88.8068 -912.075 GPRESSAVG: 3762800 749.564 -160.268 -76.8139 -143.171 233.824 117.586 -45.1275 97.8727 -919.192 ENERGY: 3762800 6376.8978 12214.0575 5055.0199 243.4190 -113570.4127 1376.2815 4.0279 0.0000 35236.6371 -53064.0720 308.7215 -88300.7091 -52878.8840 309.8163 -12148.3976 230.9759 454834.2569 21.9282 21.3987 SMD 3762900 -12.0059 -6.72825 -31.717 0 0 -185.505 PRESSURE: 3762900 -11636.9 28.4442 -357.456 28.4442 -12186 377.564 -340.285 345.815 -13309.4 GPRESSURE: 3762900 775.363 -190.391 -347.205 -264.331 194.142 -5.69201 -242.337 -178.353 -808.889 PRESSAVG: 3762900 726.794 -116.239 -123.202 -116.239 204.349 150.39 -109.213 117.017 -975.971 GPRESSAVG: 3762900 719.344 -112.966 -119.901 -115.264 188.726 145.949 -100.425 101.903 -965.543 ENERGY: 3762900 6460.3844 12283.0255 5014.5202 248.4738 -113295.1874 1034.2599 5.1025 0.0000 35216.2214 -53033.1996 308.5426 -88249.4210 -52854.7993 308.9682 -12377.4471 53.5386 454353.1739 -14.9430 -19.1575 SMD 3763000 -11.986 -6.81002 -31.5193 0 0 -254.553 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3763000 -11320.8 289.864 52.3597 289.864 -12270.1 309.475 72.8309 276.434 -13177.1 GPRESSURE: 3763000 588.043 145.255 35.6855 165.859 157.604 71.6024 148.394 170.691 -1161 PRESSAVG: 3763000 741.844 -120.421 -157.014 -120.421 283.088 99.2388 -135.991 64.9216 -929.076 GPRESSAVG: 3763000 737.987 -123.856 -163.998 -120.49 295.943 101.114 -140.406 64.718 -937.165 TIMING: 3763000 CPU: 57471.5, 0.0229808/step Wall: 57471.5, 0.0229808/step, 22.317 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3763000 6519.2829 12286.2268 4994.9681 258.6149 -113376.8485 1180.8248 4.0040 0.0000 35134.4019 -52998.5251 307.8258 -88132.9270 -52823.8491 308.9524 -12255.9755 -138.4515 454169.6417 31.9519 32.2552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3763000 WRITING COORDINATES TO DCD FILE AT STEP 3763000 WRITING COORDINATES TO RESTART FILE AT STEP 3763000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3763000 FINISHED WRITING RESTART VELOCITIES SMD 3763100 -12.3985 -6.66324 -31.3191 0 0 -324.448 PRESSURE: 3763100 -11533.7 50.9221 80.0409 50.9221 -11817.2 190.171 95.294 165.512 -13112.7 GPRESSURE: 3763100 719.753 54.8063 -37.6437 -79.9852 234.285 125.814 -87.4915 67.141 -1080.49 PRESSAVG: 3763100 568.494 23.1549 -52.1911 23.1549 330.948 77.9619 -34.316 51.2503 -890.526 GPRESSAVG: 3763100 575.852 34.0113 -47.7173 16.3549 331.442 73.7622 -33.8256 57.5856 -896.555 ENERGY: 3763100 6466.9153 12266.8005 5003.2783 255.2803 -113407.7769 1224.1995 2.7837 0.0000 35161.3451 -53027.1743 308.0618 -88188.5194 -52839.1741 309.9149 -12154.4972 -42.1520 454368.8563 2.9718 3.5799 SMD 3763200 -12.4717 -6.49447 -31.7864 0 0 -162.447 PRESSURE: 3763200 -11111.7 -98.7283 49.5839 -98.7283 -11467.1 265.164 61.5217 238.962 -13560.6 GPRESSURE: 3763200 1007.22 -11.7518 -76.6803 -15.6126 682.193 87.2908 -4.87752 24.7352 -1295.78 PRESSAVG: 3763200 696.148 -32.7537 -96.6296 -32.7537 445.111 -17.4164 -81.3635 -43.7992 -1113.27 GPRESSAVG: 3763200 703.39 -28.0364 -91.0878 -21.9271 442.329 -11.1659 -89.4188 -48.3035 -1105.11 ENERGY: 3763200 6457.3714 12285.1602 4986.5680 259.8077 -113428.8071 1228.0962 2.9566 0.0000 35194.4059 -53014.4411 308.3515 -88208.8470 -52828.9126 309.8441 -12046.4639 131.2100 454876.4152 9.3294 13.5366 LDB: ============= START OF LOAD BALANCING ============== 57483.7 LDB: ============== END OF LOAD BALANCING =============== 57483.7 SMD 3763300 -12.09 -6.9847 -32.1729 0 0 -28.5352 PRESSURE: 3763300 -11939.1 -181.271 -131.755 -181.271 -12215.2 163.414 -123.235 138.35 -13288.8 GPRESSURE: 3763300 577.462 -173.183 -269.166 -209.403 277.445 56.3563 -220.703 -171.468 -1065.59 PRESSAVG: 3763300 795.614 -61.8426 -62.4929 -61.8426 413.638 103.007 -52.7629 73.7735 -1184.77 GPRESSAVG: 3763300 786.315 -66.3489 -66.6732 -69.2679 417.304 99.4879 -54.7744 73.0566 -1181.74 ENERGY: 3763300 6483.8932 12276.7616 4972.7932 251.2970 -113483.8839 999.2671 2.0076 0.0000 35472.0928 -53025.7714 310.7844 -88497.8642 -52841.0860 310.2983 -12481.0154 -70.2276 454278.7689 8.1602 7.2923 LDB: ============= START OF LOAD BALANCING ============== 57486 LDB: TIME 57486 LOAD: AVG 1.50846 MAX 1.54048 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22695 LDB: TIME 57486 LOAD: AVG 1.50846 MAX 1.54048 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22695 LDB: ============== END OF LOAD BALANCING =============== 57486 SMD 3763400 -11.8742 -6.92405 -32.1591 0 0 -33.6501 PRESSURE: 3763400 -11972.7 -151.035 -46.4995 -151.035 -12237.1 -6.52521 -37.9809 -26.3165 -13808.5 GPRESSURE: 3763400 548.067 110.524 -167.79 -249.946 97.0384 -109.902 -84.0716 -110.359 -1399.45 PRESSAVG: 3763400 782.775 -108.252 -73.772 -108.252 441.496 43.9539 -64.9216 21.1417 -1161.15 GPRESSAVG: 3763400 787.636 -109.16 -73.5931 -112.369 429.952 50.4009 -57.2997 23.8007 -1167.69 ENERGY: 3763400 6489.2866 12163.5890 5024.2998 254.9753 -113685.2176 1409.6228 1.3740 0.0000 35230.4122 -53111.6580 308.6670 -88342.0702 -52919.4423 309.5339 -12672.7764 -251.4470 455157.6755 21.0399 16.6320 SMD 3763500 -11.9918 -6.81826 -32.2216 0 0 -12.3062 PRESSURE: 3763500 -10985.8 -302.114 -17.0602 -302.114 -11631.8 204.036 -7.47314 195.709 -12782.6 GPRESSURE: 3763500 1234.3 54.7643 -152.779 -290.025 947.987 14.4286 -41.7438 8.17857 -552.389 PRESSAVG: 3763500 793.699 -118.122 -37.2734 -118.122 385.976 20.499 -25.1674 8.60023 -1212.85 GPRESSAVG: 3763500 794.382 -115.153 -28.3496 -123.349 390.422 8.04156 -20.6545 7.96217 -1215.51 ENERGY: 3763500 6385.1060 12288.7832 4989.1213 243.3152 -113830.6628 1546.3077 1.1184 0.0000 35242.0328 -53134.8783 308.7688 -88376.9111 -52949.2495 309.5518 -11800.0444 543.2996 454900.2388 -11.0576 -10.2362 SMD 3763600 -12.1377 -6.63526 -32.2818 0 -0 8.27355 PRESSURE: 3763600 -11170.9 -300.432 -214.129 -300.432 -11689.3 80.0292 -202.441 62.5418 -13606.6 GPRESSURE: 3763600 895.776 -38.8484 -156.464 16.6211 608.315 127.803 -34.1084 -44.6997 -1282.62 PRESSAVG: 3763600 722.416 -73.7099 -10.5248 -73.7099 434.561 -2.93243 0.0815378 -15.3661 -1146.4 GPRESSAVG: 3763600 711.612 -77.2583 -18.7754 -59.4056 431.399 -2.42675 3.24625 -15.5222 -1140.8 ENERGY: 3763600 6479.0256 12286.4291 4980.4768 225.7706 -113720.6745 1479.5181 1.4373 0.0000 35118.0621 -53149.9548 307.6826 -88268.0168 -52966.4937 309.3172 -12155.6164 73.8237 454506.2372 3.5250 0.7354 SMD 3763700 -12.1151 -6.54683 -32.2961 0 -0 12.8958 PRESSURE: 3763700 -11859.8 -341.096 -471.53 -341.096 -11774 -167.018 -462.468 -182.895 -13629.9 GPRESSURE: 3763700 306.618 -109.489 -343.808 -152.629 261.818 -19.3275 -132.494 -79.8373 -1717.04 PRESSAVG: 3763700 735.978 -98.849 -110.866 -98.849 516.982 -46.7278 -98.5548 -64.1187 -1130.36 GPRESSAVG: 3763700 733.906 -104.965 -121.375 -98.7786 522.498 -42.561 -82.1752 -62.1761 -1135.64 ENERGY: 3763700 6492.1248 12140.8527 4993.6064 257.0445 -113468.5223 1132.0545 1.8137 0.0000 35311.5705 -53139.4552 309.3780 -88451.0258 -52951.0933 309.3790 -12421.2224 -382.8689 455075.8399 40.8678 40.2534 SMD 3763800 -12.0629 -6.51673 -31.9025 0 0 -124.188 PRESSURE: 3763800 -10827.8 -210.564 -379.239 -210.564 -11330.6 284.264 -369.58 258.781 -12820.1 GPRESSURE: 3763800 1068.48 -105.107 4.33043 -38.6235 737.657 47.0726 -177.461 -89.1909 -879.148 PRESSAVG: 3763800 826.066 -155.605 -103.344 -155.605 350.433 60.4444 -93.3594 37.1704 -1215.75 GPRESSAVG: 3763800 829.523 -144.387 -103.298 -163.086 349.531 69.3815 -110.175 34.5818 -1212.07 ENERGY: 3763800 6480.4846 12207.9694 5027.6864 246.0055 -113407.4400 1321.8292 2.4670 0.0000 35007.0642 -53113.9336 306.7101 -88120.9979 -52935.5556 309.7124 -11659.5234 308.9961 455128.8910 -13.0835 -11.0043 SMD 3763900 -12.231 -6.46399 -31.9285 0 0 -115.52 PRESSURE: 3763900 -11583.7 -143.081 -261.791 -143.081 -11111.6 23.1687 -253.357 -3.82987 -12750.6 GPRESSURE: 3763900 800.433 -261.766 -138.425 -323.774 838.836 137.562 -15.3827 -147.956 -703.782 PRESSAVG: 3763900 613.697 -68.4746 -138.655 -68.4746 452.11 -6.06889 -127.329 -29.7464 -1146.18 GPRESSAVG: 3763900 620.1 -76.2022 -129.285 -67.125 455.28 -12.5469 -126.889 -34.2623 -1143.63 ENERGY: 3763900 6380.7882 12171.4250 4997.3449 248.8959 -113585.8783 1394.1008 2.3255 0.0000 35291.3650 -53099.6329 309.2010 -88390.9979 -52906.5512 308.9633 -11815.3124 311.8290 454871.8550 -26.7904 -22.7508 SMD 3764000 -12.1078 -6.525 -31.9522 0 0 -107.634 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3764000 -11919.8 70.7948 -80.3305 70.7948 -11655.9 -277.202 -67.1311 -301.332 -13682.6 GPRESSURE: 3764000 521.43 90.0117 -22.5647 -43.0447 600.548 19.5434 42.3644 -251.081 -1596.31 PRESSAVG: 3764000 601.943 -53.0236 -120.134 -53.0236 527.237 86.8118 -109.12 59.886 -1021.24 GPRESSAVG: 3764000 588.997 -61.0109 -120.127 -51.0393 524.25 95.2693 -119.505 52.4494 -1024.09 TIMING: 3764000 CPU: 57494.5, 0.0229557/step Wall: 57494.5, 0.0229557/step, 22.2861 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3764000 6429.2011 12172.4299 4941.0027 258.6495 -113466.6630 1103.1718 1.5980 0.0000 35405.8211 -53154.7889 310.2038 -88560.6101 -52965.2169 309.5221 -12419.4431 -158.1113 455584.3071 35.9811 29.7203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3764000 WRITING COORDINATES TO DCD FILE AT STEP 3764000 WRITING COORDINATES TO RESTART FILE AT STEP 3764000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3764000 FINISHED WRITING RESTART VELOCITIES SMD 3764100 -11.9922 -6.57765 -32.0932 0 0 -58.988 PRESSURE: 3764100 -11504.7 47.5228 47.0464 47.5228 -11784.2 310.579 58.7697 292.582 -13177.6 GPRESSURE: 3764100 872.449 0.573077 165.368 47.1394 603.992 273.68 74.3154 209.456 -1102.46 PRESSAVG: 3764100 770.136 20.6084 83.381 20.6084 367.695 171.051 98.8723 148.623 -1125.9 GPRESSAVG: 3764100 773.513 26.8456 86.9476 21.2798 374.082 168.24 100.501 163.858 -1118.65 ENERGY: 3764100 6352.0328 12324.7847 5001.2567 280.0082 -113619.1728 1291.1450 1.2449 0.0000 35192.2921 -53176.4085 308.3330 -88368.7006 -52983.3234 309.5591 -12155.4945 124.6591 454820.2201 3.9775 9.6471 SMD 3764200 -12.2244 -6.47759 -31.9013 0 0 -126.004 PRESSURE: 3764200 -10878.3 262.837 140.556 262.837 -11984 234.238 138.409 215.843 -12948 GPRESSURE: 3764200 1248.96 144.803 148.735 165.8 481.513 191.992 180.313 57.2558 -645.881 PRESSAVG: 3764200 797.661 -64.5947 -23.2366 -64.5947 269.724 114.547 -18.3797 94.8497 -1103.64 GPRESSAVG: 3764200 798.606 -63.3176 -29.2271 -64.4174 264.547 118.229 -12.9023 84.2005 -1105.46 ENERGY: 3764200 6402.7505 12259.2861 4974.9712 234.6466 -113848.8351 1386.2404 1.6286 0.0000 35320.4998 -53268.8118 309.4563 -88589.3116 -53079.6902 308.7720 -11936.7688 361.5298 454344.0697 -12.0849 -14.1012 SMD 3764300 -11.8282 -6.66888 -31.9816 0 0 -98.4487 PRESSURE: 3764300 -11317 79.7703 -246.167 79.7703 -12444.1 9.30256 -245.987 -8.57299 -13059.8 GPRESSURE: 3764300 722.344 -52.8981 -32.0962 -220.008 245.888 177.083 -190.746 89.4491 -872.85 PRESSAVG: 3764300 806.784 -9.09283 -80.641 -9.09283 295.653 133.567 -79.9513 118.698 -1091.75 GPRESSAVG: 3764300 809.822 -15.0782 -76.6428 -14.7188 288.23 117.58 -78.6263 123.536 -1101.2 ENERGY: 3764300 6419.8745 12231.7403 4968.1934 253.7784 -113794.7329 1238.1054 0.8592 0.0000 35449.5264 -53232.6553 310.5867 -88682.1818 -53043.6670 308.6825 -12273.6474 31.7941 454971.9621 3.5606 -1.0480 SMD 3764400 -11.6508 -6.80183 -32.3008 0 -0 12.0802 PRESSURE: 3764400 -10804.8 169.793 -129.951 169.793 -12184.9 -29.3267 -134.004 -50.235 -13028 GPRESSURE: 3764400 1094.29 39.0347 31.4817 141.525 319.213 96.7852 -109.149 33.5694 -607.646 PRESSAVG: 3764400 753.336 38.8466 -111.382 38.8466 374.481 75.4858 -111.463 57.8137 -1154.37 GPRESSAVG: 3764400 749.356 46.6552 -106.496 28.0475 373.982 91.1448 -103.566 62.8939 -1141.95 ENERGY: 3764400 6487.9412 12275.3768 5002.8592 253.0165 -113767.2316 1532.3674 1.7430 0.0000 35086.1254 -53127.8022 307.4028 -88213.9275 -52944.1384 309.2823 -12005.9093 268.6199 453864.3174 -8.8515 -6.2053 SMD 3764500 -11.2455 -6.56515 -32.4588 0 -0 66.6305 PRESSURE: 3764500 -11136.1 -151.577 -90.6025 -151.577 -11871.5 443.366 -98.5582 422.176 -13044.6 GPRESSURE: 3764500 989.966 -64.5505 -62.3322 -245.351 398.497 192.479 -2.92038 135.3 -807.409 PRESSAVG: 3764500 704.055 -17.5272 71.9161 -17.5272 411.927 97.6255 64.4767 75.1731 -1124.24 GPRESSAVG: 3764500 710.125 -29.1058 68.5026 4.39304 419.442 85.4484 60.7339 68.8115 -1128.72 ENERGY: 3764500 6462.5507 12153.9930 5041.8541 256.9601 -113750.1081 1313.2810 1.6853 0.0000 35266.1996 -53253.5844 308.9805 -88519.7840 -53072.4233 309.6534 -12017.3887 193.6848 454213.7820 -2.7530 0.2814 SMD 3764600 -10.8401 -7.06123 -32.6123 0 -0 119.624 PRESSURE: 3764600 -12092 15.3662 -279.134 15.3662 -12229.1 362.63 -281 337.101 -13453.2 GPRESSURE: 3764600 118.061 -148.645 -264.255 -174.735 216.921 98.9363 -11.7038 249.332 -1301 PRESSAVG: 3764600 644.462 -67.0984 -6.56756 -67.0984 348.95 101.376 -13.9786 79.4715 -1101.42 GPRESSAVG: 3764600 642.057 -55.4634 -8.73623 -73.3727 349.068 101.004 -17.2383 80.9326 -1111.65 ENERGY: 3764600 6438.7082 12225.2975 4999.5366 241.5781 -113561.2089 1164.4395 1.4481 0.0000 35298.4110 -53191.7900 309.2627 -88490.2010 -52999.8389 309.0399 -12591.4484 -322.0075 454958.2038 -36.0032 -40.1741 SMD 3764700 -10.2675 -6.91755 -32.6481 0 -0 131.703 PRESSURE: 3764700 -11457.2 107.944 -279.64 107.944 -11524.1 3.16975 -270.596 -27.9471 -13208.5 GPRESSURE: 3764700 584.254 163.029 -86.5992 184.149 607.807 -104.139 -119.405 -110.324 -1281.02 PRESSAVG: 3764700 727.681 22.985 -30.0843 22.985 366.131 21.497 -26.7176 -3.8716 -1012.76 GPRESSAVG: 3764700 726.739 25.6501 -32.1086 23.7517 352.725 21.7797 -19.893 -2.05104 -1003.92 ENERGY: 3764700 6471.8624 12300.1847 5040.9568 245.0770 -113466.7023 1093.4563 2.0718 0.0000 35202.1382 -53110.9551 308.4192 -88313.0932 -52931.1685 309.7900 -12063.2407 -29.6514 454699.4493 27.0175 25.1809 SMD 3764800 -10.2601 -6.05615 -32.5615 0 -0 101.265 PRESSURE: 3764800 -11638.3 -356.411 -425.022 -356.411 -11650.4 93.9185 -425.916 54.1698 -13654.1 GPRESSURE: 3764800 624.865 -204.8 -35.2418 -80.206 434.211 139.174 -187.307 -24.0503 -1329.69 PRESSAVG: 3764800 790.4 66.5765 -73.6948 66.5765 349.165 97.6497 -68.8796 61.8901 -1202.63 GPRESSAVG: 3764800 792.481 69.8153 -66.9861 70.4835 361.454 100.067 -75.8391 49.1835 -1196.57 ENERGY: 3764800 6487.3315 12187.7138 5029.9051 260.5374 -113798.6371 1332.5407 3.2152 0.0000 35443.7615 -53053.6319 310.5362 -88497.3934 -52868.2684 310.8186 -12314.2880 -90.2037 453690.8342 -21.0218 -14.2107 SMD 3764900 -10.4822 -6.37781 -33.2793 0 -0 350.294 PRESSURE: 3764900 -11648.3 -224.775 -185.602 -224.775 -11333 -121.882 -181.225 -149.854 -13293.3 GPRESSURE: 3764900 741.832 -239.294 -173.371 21.8795 856.172 -51.1153 -154.724 -120.039 -1038 PRESSAVG: 3764900 711.819 -51.6036 -33.7194 -51.6036 486.09 41.582 -29.8678 7.20744 -1194.57 GPRESSAVG: 3764900 711.473 -58.6579 -51.2062 -61.4644 483.195 37.8447 -36.0412 21.6129 -1193.49 ENERGY: 3764900 6456.3797 12226.7673 5023.9646 248.6144 -113509.1965 1198.5441 2.4440 0.0000 35336.9397 -53015.5427 309.6003 -88352.4824 -52831.5866 309.6365 -12091.5285 186.6668 454650.0743 1.1119 0.3923 SMD 3765000 -10.6922 -6.69536 -33.0632 0 -0 274.869 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3765000 -12539.3 -190.09 -235.969 -190.09 -12326.5 -132.315 -235.712 -151.474 -13503 GPRESSURE: 3765000 -5.71837 -232.845 -166.648 -78.319 25.2358 -66.9901 -191.21 -125.325 -1342.13 PRESSAVG: 3765000 829.984 -134.791 -81.5053 -134.791 433.528 64.7371 -81.3473 43.7675 -1186.13 GPRESSAVG: 3765000 829.877 -140.791 -69.628 -127.448 436.312 67.4374 -79.1363 41.0528 -1191.55 TIMING: 3765000 CPU: 57517.4, 0.0229309/step Wall: 57517.4, 0.0229309/step, 22.2557 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3765000 6377.0704 12314.5315 4984.2571 263.1596 -113469.2536 1079.8504 1.8970 0.0000 35452.1130 -52996.3746 310.6094 -88448.4876 -52806.4440 309.9881 -12789.6035 -440.8720 454914.2953 25.7938 24.8784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3765000 WRITING COORDINATES TO DCD FILE AT STEP 3765000 WRITING COORDINATES TO RESTART FILE AT STEP 3765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3765000 FINISHED WRITING RESTART VELOCITIES SMD 3765100 -10.4036 -6.58935 -32.7532 0 -0 166.829 PRESSURE: 3765100 -11016.7 -114.885 -164.997 -114.885 -12044.3 -184.495 -162.779 -206.452 -13164.1 GPRESSURE: 3765100 1133.03 -99.6962 -110.696 -115.553 135.331 40.0594 -31.4838 -112.78 -860.347 PRESSAVG: 3765100 754.659 -57.4786 -39.3373 -57.4786 316.883 17.2665 -36.641 -0.981222 -1197.19 GPRESSAVG: 3765100 744.526 -48.5975 -35.0143 -67.0787 320.672 15.5164 -32.3494 3.43856 -1202.03 ENERGY: 3765100 6391.5576 12337.2941 4980.7362 256.7205 -113536.3764 1236.6717 1.4444 0.0000 35276.6236 -53055.3283 309.0718 -88331.9519 -52866.3599 310.0530 -12075.0294 136.0036 454908.0815 -41.8814 -45.6099 SMD 3765200 -10.641 -6.73053 -33.0247 0 -0 260.781 PRESSURE: 3765200 -11410.3 35.3519 415.046 35.3519 -11533.6 83.1421 423.591 58.5495 -13777 GPRESSURE: 3765200 949.255 17.9664 334.281 -165.365 487.795 58.6194 381.836 4.24482 -1235.03 PRESSAVG: 3765200 865.763 -31.1279 134.073 -31.1279 383.225 40.2041 137.165 18.6665 -1213.8 GPRESSAVG: 3765200 875.001 -39.0414 128.346 -21.5231 376.706 43.4516 130.893 15.6268 -1207.91 ENERGY: 3765200 6471.0960 12284.4070 5009.9674 247.7285 -113680.0014 1240.0380 1.8227 0.0000 35420.2814 -53004.6606 310.3305 -88424.9419 -52812.0384 310.1700 -12240.2943 67.3401 454557.6858 11.7285 14.6003 SMD 3765300 -10.4204 -6.29506 -32.9812 0 -0 245.335 PRESSURE: 3765300 -11402.3 183.739 30.0999 183.739 -11771.3 -427.206 43.157 -441.975 -14122.3 GPRESSURE: 3765300 662.041 -4.43744 -59.8261 -94.7541 290.253 -352.047 -177.739 -204.011 -1724.31 PRESSAVG: 3765300 931.333 -1.3581 -20.0289 -1.3581 377.872 -13.1326 -8.13063 -33.8413 -1242.2 GPRESSAVG: 3765300 929.532 -9.72175 -19.1061 6.92942 371.554 -17.8124 -3.40045 -28.1614 -1250.85 ENERGY: 3765300 6382.9608 12225.9753 4985.7895 246.4809 -113458.6422 1111.1071 2.0078 0.0000 35459.8319 -53044.4889 310.6770 -88504.3208 -52855.9107 309.8295 -12431.9867 -257.3405 456038.8944 22.3353 16.7446 SMD 3765400 -10.3813 -6.64661 -32.6893 0 -0 143.595 PRESSURE: 3765400 -10316.3 55.0327 -180.25 55.0327 -11105.2 11.998 -171.912 -3.76178 -12954.5 GPRESSURE: 3765400 1598.72 -138.642 -316.858 73.8073 1097.41 44.9607 -134.611 159.104 -650.447 PRESSAVG: 3765400 910.065 -56.4186 -118.41 -56.4186 336.755 60.6532 -109.44 45.3734 -1311.08 GPRESSAVG: 3765400 909.584 -42.1297 -123.951 -64.8262 336.167 54.9753 -103.329 44.6017 -1298.71 ENERGY: 3765400 6408.2303 12353.3344 4948.9551 219.2026 -113742.5298 1315.4410 1.7571 0.0000 35440.8688 -53054.7405 310.5109 -88495.6094 -52858.2215 309.7907 -11458.6788 681.8942 454359.0940 -21.4207 -17.6528 SMD 3765500 -10.1965 -6.46952 -32.8312 0 -0 192.537 PRESSURE: 3765500 -11144.2 -14.954 -248.837 -14.954 -12030.9 -12.4086 -249.116 -30.0602 -13069.5 GPRESSURE: 3765500 721.69 -3.1254 -170.567 107.933 303.84 56.521 43.3923 -0.213394 -1310.04 PRESSAVG: 3765500 823.857 -132.124 -45.5723 -132.124 361.161 -10.1755 -39.907 -24.3253 -1335.42 GPRESSAVG: 3765500 832.322 -119.06 -39.9515 -124.909 368.648 -5.97109 -47.1231 -27.7009 -1340 ENERGY: 3765500 6389.0569 12089.0589 5013.0085 236.1449 -113553.5154 1330.2266 1.8884 0.0000 35357.5788 -53136.5524 309.7811 -88494.1312 -52945.6168 309.4437 -12081.5285 -94.8360 454493.1691 -50.1328 -46.3439 SMD 3765600 -9.79732 -6.72702 -32.9344 0 -0 228.041 PRESSURE: 3765600 -11630.6 387.123 -336.888 387.123 -11760.5 68.444 -335.442 58.1533 -13368.7 GPRESSURE: 3765600 805.29 124.455 -172.782 131.116 688.529 200.428 -142.249 87.5942 -1206.07 PRESSAVG: 3765600 862.943 -39.1289 -7.29306 -39.1289 536.834 27.5092 -5.41213 11.8062 -1355.97 GPRESSAVG: 3765600 859.784 -50.8184 -9.17088 -55.3451 545.096 31.939 -6.53166 11.6769 -1362.11 ENERGY: 3765600 6377.8342 12240.3302 4976.8318 257.7955 -113775.8987 1408.0842 1.2402 0.0000 35325.1413 -53188.6412 309.4969 -88513.7825 -53001.9881 309.4934 -12253.2539 95.9176 454501.1178 14.6039 14.2551 SMD 3765700 -9.45973 -7.0133 -32.61 -0 -0 115.003 PRESSURE: 3765700 -11037.6 -595.37 -82.0434 -595.37 -12030.8 -13.3554 -83.2313 -16.87 -13431.4 GPRESSURE: 3765700 1252.37 -362.067 82.6692 -439.845 532.78 67.5347 -62.6435 140.88 -1036.73 PRESSAVG: 3765700 710.54 -100.84 -53.3012 -100.84 471.34 62.2436 -54.2081 56.9961 -1158.4 GPRESSAVG: 3765700 713.186 -111.284 -49.8221 -96.745 459.341 60.2299 -47.6701 56.2152 -1154.73 ENERGY: 3765700 6386.4772 12200.3515 4959.9130 251.4153 -113403.0572 1208.5016 0.9962 0.0000 35206.0470 -53189.3555 308.4535 -88395.4025 -53007.0531 309.0754 -12166.6122 249.4759 454971.2390 7.8274 5.9328 SMD 3765800 -10.0721 -6.89392 -32.4227 0 -0 49.565 PRESSURE: 3765800 -11408.9 -130.991 -55.2437 -130.991 -11921.3 -140.765 -56.2533 -144.72 -13502 GPRESSURE: 3765800 599.557 44.2599 96.2331 16.3278 124.503 32.4185 52.231 35.6212 -1409.22 PRESSAVG: 3765800 728.501 -133.004 -67.8741 -133.004 445.57 36.2611 -68.7501 31.2872 -1203.23 GPRESSAVG: 3765800 717.623 -137.739 -62.1508 -127.444 448.637 35.7387 -68.4938 36.6627 -1204.81 ENERGY: 3765800 6544.6017 12174.7357 4981.6785 264.3363 -113228.2086 831.1351 1.0603 0.0000 35219.4306 -53211.2305 308.5707 -88430.6611 -53023.7606 308.2542 -12277.4019 -228.3853 454631.1100 -9.7190 -12.8503 SMD 3765900 -10.8892 -6.87318 -32.607 0 -0 113.263 PRESSURE: 3765900 -11192.7 16.0177 -6.824 16.0177 -11459.2 72.141 -9.83167 65.1508 -13013.4 GPRESSURE: 3765900 1086.26 19.3232 107.205 18.0003 752.306 58.8122 265.36 221.237 -932.164 PRESSAVG: 3765900 692.932 -178.009 -18.6081 -178.009 503.527 54.4685 -22.4963 49.5429 -1141.34 GPRESSAVG: 3765900 703.847 -166.966 -22.6102 -172.601 500.703 57.4065 -24.3885 46.507 -1140.77 ENERGY: 3765900 6524.1323 12096.6073 4944.1109 239.6211 -113420.8569 1116.0478 1.8974 0.0000 35277.9265 -53220.5137 309.0833 -88498.4402 -53036.9855 309.4289 -11888.4375 302.1341 453725.4795 18.3734 21.2606 SMD 3766000 -10.8344 -6.66548 -32.7729 0 -0 170.544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3766000 -11504.7 120.295 -63.8477 120.295 -11761.7 -73.8068 -64.8979 -82.9936 -13370 GPRESSURE: 3766000 567.39 183.191 131.562 108.398 485.692 -97.2361 76.5034 -71.1541 -1300.75 PRESSAVG: 3766000 781.311 -85.5283 9.23952 -85.5283 395.149 -28.3773 7.85025 -36.0971 -1201.06 GPRESSAVG: 3766000 770.347 -81.0246 3.59631 -97.0401 401.357 -33.6792 3.85405 -38.9637 -1195.98 TIMING: 3766000 CPU: 57540.5, 0.0230624/step Wall: 57540.5, 0.0230624/step, 22.3769 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3766000 6445.8118 12294.5030 4947.5624 261.8915 -113405.5650 1094.2091 0.9967 0.0000 35115.5267 -53245.0638 307.6604 -88360.5905 -53058.9828 308.4621 -12212.1205 -82.5561 455610.1006 -8.1984 -8.0923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3766000 WRITING COORDINATES TO DCD FILE AT STEP 3766000 WRITING COORDINATES TO RESTART FILE AT STEP 3766000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3766000 FINISHED WRITING RESTART VELOCITIES SMD 3766100 -10.2482 -6.46409 -32.7176 0 -0 150.988 PRESSURE: 3766100 -10884.3 -355.235 -167.218 -355.235 -11728.5 264.206 -161.364 244.768 -12904.1 GPRESSURE: 3766100 1094.08 -336.789 -191.712 -317.075 451.137 119.754 -19.3838 232.219 -1159.7 PRESSAVG: 3766100 789.684 -101.805 35.156 -101.805 347.479 142.769 36.3198 126.358 -1151.62 GPRESSAVG: 3766100 793.137 -107.078 39.5909 -95.5207 351.201 147.929 36.1255 121.352 -1163 ENERGY: 3766100 6347.9066 12112.0177 4997.2640 245.5335 -113465.1815 1194.0320 1.0449 0.0000 35270.4989 -53296.8839 309.0182 -88567.3829 -53111.5311 308.2189 -11838.9764 128.5049 455502.4075 -4.8175 -6.2222 SMD 3766200 -10.6404 -7.2804 -32.6371 0 -0 122.671 PRESSURE: 3766200 -11073.8 -166.055 274.271 -166.055 -11851.2 455.486 277.715 437.129 -13182.4 GPRESSURE: 3766200 767.748 35.0636 117.553 -35.5749 249.044 242.916 127.543 341.293 -1441.33 PRESSAVG: 3766200 812.889 -232.461 97.9755 -232.461 421.477 169.509 104.662 147.288 -1144.42 GPRESSAVG: 3766200 818.416 -231.451 99.6593 -235.911 415.999 164.983 103.169 154.424 -1141.75 ENERGY: 3766200 6366.8882 12205.1745 5011.3865 263.0309 -113549.8868 1246.1368 1.1598 0.0000 35181.8088 -53274.3014 308.2411 -88456.1101 -53094.1207 308.6095 -12035.8189 -141.5113 455153.4880 29.9828 30.8898 SMD 3766300 -9.992 -7.31934 -32.6439 0 -0 124.676 PRESSURE: 3766300 -11904.4 -213.233 225.356 -213.233 -12675.6 340.25 224.368 331.331 -13540.4 GPRESSURE: 3766300 244.907 -160.637 110.207 -43.1019 6.20616 54.8275 183.966 156.101 -1595.65 PRESSAVG: 3766300 769.924 -72.6694 58.7796 -72.6694 353.266 154.221 57.3794 142.757 -1087.88 GPRESSAVG: 3766300 765.978 -73.5784 55.0713 -80.3335 364.708 156.761 50.3737 133.822 -1085.24 ENERGY: 3766300 6461.3474 12141.5837 5036.7943 226.9087 -113342.5177 984.1907 0.9608 0.0000 35325.8151 -53164.9171 309.5028 -88490.7321 -52970.6931 308.7210 -12706.7743 -448.1786 456219.3137 11.7695 15.1486 SMD 3766400 -9.64317 -6.96599 -32.6287 0 -0 119.043 PRESSURE: 3766400 -11349.6 -263.115 317.648 -263.115 -12005.9 232.839 313.467 216.376 -12902.4 GPRESSURE: 3766400 1024.05 -233.181 263.991 -228.915 678.205 112.273 115.089 230.267 -748.309 PRESSAVG: 3766400 788.671 -130.889 10.7482 -130.889 342.106 146.01 6.21472 135.221 -1071.18 GPRESSAVG: 3766400 790.592 -125.504 7.18495 -125.827 338.756 144.739 13.8057 145.073 -1071.59 ENERGY: 3766400 6388.8270 12267.0963 5073.9924 236.8416 -113706.1942 1339.1807 0.9011 0.0000 35267.0453 -53132.3098 308.9879 -88399.3551 -52946.3209 309.0018 -12085.9975 317.9813 454949.3757 19.8660 19.2514 SMD 3766500 -9.32952 -6.5217 -32.8494 -0 -0 195.37 PRESSURE: 3766500 -11259.9 -111.835 198.984 -111.835 -11938 223.139 199.663 199.223 -12907.3 GPRESSURE: 3766500 951.153 -77.156 50.951 -192.999 571.273 249.514 -8.24798 27.89 -805.598 PRESSAVG: 3766500 631.427 -129.793 43.2917 -129.793 271.63 130.834 40.8075 108.763 -1006.71 GPRESSAVG: 3766500 632.438 -140.947 55.5759 -120.28 268.059 135.283 40.6477 106.058 -1006.19 ENERGY: 3766500 6456.5156 12277.6168 4998.3572 261.5646 -113609.4038 1261.4064 1.3156 0.0000 35264.5773 -53088.0504 308.9663 -88352.6277 -52906.2101 309.1301 -12035.0818 238.9427 456535.3333 -34.5504 -35.2294 SMD 3766600 -9.68979 -6.47789 -32.846 0 -0 193.853 PRESSURE: 3766600 -11752.7 -245.691 59.537 -245.691 -12111.8 117.33 64.5991 81.4108 -13014.7 GPRESSURE: 3766600 1001.3 -132.523 -70.315 -143.433 606.27 -195.107 -114.424 -36.0331 -1236.15 PRESSAVG: 3766600 723.233 -100.797 -75.7406 -100.797 431.662 179.232 -73.028 151.624 -1083.74 GPRESSAVG: 3766600 725.188 -97.2756 -85.5388 -112.138 433.388 171.993 -77.4545 152.476 -1081.93 ENERGY: 3766600 6468.6271 12256.7087 5024.2239 270.4508 -113648.0870 1381.9755 2.8890 0.0000 35141.2355 -53101.9766 307.8856 -88243.2121 -52917.4200 309.1925 -12293.0505 123.8059 455689.3313 23.7172 25.5487 SMD 3766700 -9.48488 -7.22386 -32.6335 -0 -0 119.663 PRESSURE: 3766700 -11470.8 -442.543 192.612 -442.543 -12235.4 591.482 198.241 568.186 -13447.6 GPRESSURE: 3766700 819.275 -171.824 10.6845 -315.337 242.2 365.822 215.884 430.253 -1564.87 PRESSAVG: 3766700 716.152 -246.664 2.4528 -246.664 329.148 137.882 7.35094 106.428 -1112.75 GPRESSAVG: 3766700 709.96 -243.527 0.62045 -243.813 319.798 136.921 18.0052 103.036 -1113.53 ENERGY: 3766700 6549.6393 12220.8325 5015.6539 227.5867 -113508.2100 1215.7257 1.7183 0.0000 35132.6862 -53144.3673 307.8107 -88277.0535 -52958.2401 309.3218 -12384.5946 -167.7997 455767.1535 -22.4848 -27.9257 SMD 3766800 -9.45295 -7.67614 -32.5842 -0 -0 102.211 PRESSURE: 3766800 -11241.1 -280.174 -28.6707 -280.174 -11119.4 -115.031 -22.8831 -128.674 -13295.9 GPRESSURE: 3766800 1029.35 -180.721 -216.867 -279.195 993.335 104.23 -23.952 137.047 -1199.9 PRESSAVG: 3766800 769.001 -90.7431 130.296 -90.7431 423.725 48.7031 135.219 32.5051 -1145.83 GPRESSAVG: 3766800 763.448 -95.4614 128.328 -101.028 430.879 62.2136 128.66 29.4921 -1143.93 ENERGY: 3766800 6440.6644 12353.4459 5033.9747 272.9235 -113807.3906 1492.7293 1.4729 0.0000 35135.4674 -53076.7127 307.8351 -88212.1801 -52891.0001 308.8061 -11885.4602 274.2607 455261.1068 15.6323 16.7975 SMD 3766900 -9.55018 -7.60273 -32.4483 -0 -0 54.6617 PRESSURE: 3766900 -11677.3 -404.464 97.1981 -404.464 -11417.6 382.829 104.996 367.516 -13649.2 GPRESSURE: 3766900 548.367 -391.507 56.6173 -252.721 529.143 230.104 98.2418 409.313 -1541.48 PRESSAVG: 3766900 692.698 -130.661 9.21384 -130.661 552.241 66.609 17.3499 51.6415 -1192.98 GPRESSAVG: 3766900 696.025 -124.412 9.72682 -110.679 551.338 56.9093 20.4586 66.3195 -1194.17 ENERGY: 3766900 6528.5104 12253.6008 5009.7055 261.0591 -113754.9821 1206.8507 1.1289 0.0000 35438.5857 -53055.5410 310.4908 -88494.1267 -52860.5873 309.5935 -12248.0182 -154.6556 455714.1171 17.3210 17.7307 SMD 3767000 -9.15097 -7.41904 -32.3845 -0 -0 32.1351 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3767000 -12181 -222.137 422.06 -222.137 -12032.8 93.011 432.359 80.1488 -13817.1 GPRESSURE: 3767000 141.467 -166.927 266.232 -67.7149 37.9752 182.477 317.653 134.743 -1829.52 PRESSAVG: 3767000 615.878 -124.496 -53.9016 -124.496 512.263 91.8436 -45.4609 78.187 -1107.75 GPRESSAVG: 3767000 615.01 -129.251 -53.6377 -140.283 515.721 97.9625 -51.5561 75.2345 -1107.26 TIMING: 3767000 CPU: 57563.4, 0.0229224/step Wall: 57563.4, 0.0229224/step, 22.2347 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3767000 6453.1932 12384.3840 5051.0481 242.0127 -113343.1005 1041.7668 1.8839 0.0000 35141.9687 -53026.8432 307.8921 -88168.8119 -52840.4993 309.7039 -12676.9764 -550.0263 456939.5655 6.7971 7.8245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3767000 WRITING COORDINATES TO DCD FILE AT STEP 3767000 WRITING COORDINATES TO RESTART FILE AT STEP 3767000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3767000 FINISHED WRITING RESTART VELOCITIES SMD 3767100 -8.4166 -7.03297 -32.5247 -0 -0 80.492 PRESSURE: 3767100 -11635.4 -163.428 -208.847 -163.428 -11561.7 193.903 -201.094 176.153 -12892.1 GPRESSURE: 3767100 850.195 -64.5666 -86.9061 -37.763 698.796 223.4 -185.144 91.4012 -820.369 PRESSAVG: 3767100 611.973 -77.6668 27.5649 -77.6668 411.139 56.9481 33.8196 41.9079 -1017.45 GPRESSAVG: 3767100 620.817 -86.9647 41.7142 -83.1768 413.823 63.5705 23.4631 43.3486 -1019.25 ENERGY: 3767100 6466.8593 12200.2790 4987.2139 233.6617 -113516.6873 1389.6140 1.4966 0.0000 35204.1068 -53033.4559 308.4365 -88237.5627 -52844.9190 309.3943 -12029.7220 242.8740 456001.3506 1.8878 5.1307 SMD 3767200 -9.2256 -7.36349 -32.6337 -0 -0 118.027 PRESSURE: 3767200 -11216.9 93.3623 16.8205 93.3623 -11428.5 296.014 27.7908 263.269 -12898.7 GPRESSURE: 3767200 1343.61 155.943 100.101 298.591 908.843 208.078 -66.7208 116.069 -860.86 PRESSAVG: 3767200 764.091 20.9258 -24.6124 20.9258 386.558 142.185 -15.0935 119.587 -1178.47 GPRESSAVG: 3767200 764.288 29.0764 -34.8953 36.269 379.43 134.134 1.87511 111.883 -1171.82 ENERGY: 3767200 6504.7609 12251.2122 4967.0290 223.6813 -113658.8921 1414.8506 3.0103 0.0000 35285.1474 -53009.2004 309.1465 -88294.3477 -52828.5231 309.5589 -11847.9934 463.8649 455597.3604 -9.2752 -9.3689 LDB: ============= START OF LOAD BALANCING ============== 57575.6 LDB: ============== END OF LOAD BALANCING =============== 57575.6 SMD 3767300 -9.41767 -6.92465 -32.4673 -0 -0 59.8613 PRESSURE: 3767300 -11855.1 -121.769 -68.9924 -121.769 -12544.3 34.3702 -50.5495 4.89625 -14024 GPRESSURE: 3767300 396.265 -42.0489 -94.3764 -341.287 -19.1962 53.2669 -119.563 124.166 -1801.16 PRESSAVG: 3767300 728.112 -98.1263 17.7904 -98.1263 445.243 94.1678 31.7815 60.4449 -1147.66 GPRESSAVG: 3767300 721.637 -86.4506 19.368 -102.872 451.707 94.2653 23.2463 64.6156 -1146.63 ENERGY: 3767300 6465.4302 12352.2988 4977.9844 230.4979 -113237.3355 975.9092 4.2927 0.0000 35201.1129 -53029.8092 308.4103 -88230.9221 -52844.5589 309.2177 -12807.7709 -474.6968 457259.7657 8.5635 8.9038 LDB: ============= START OF LOAD BALANCING ============== 57577.9 LDB: TIME 57577.9 LOAD: AVG 1.50431 MAX 1.52748 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 None 1.22395 LDB: TIME 57577.9 LOAD: AVG 1.50431 MAX 1.52748 PROXIES: TOTAL 260 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22395 LDB: ============== END OF LOAD BALANCING =============== 57577.9 SMD 3767400 -9.13112 -6.58234 -32.3927 -0 -0 33.5967 PRESSURE: 3767400 -11058.7 -166.856 -63.6504 -166.856 -11732 101.023 -47.8117 75.8944 -13092.1 GPRESSURE: 3767400 1012.55 -402.147 174.315 -488.892 385.014 128.161 64.7893 130.887 -1079.17 PRESSAVG: 3767400 796.563 -81.0628 -124.549 -81.0628 311.472 34.5255 -106.471 6.55532 -1135.17 GPRESSAVG: 3767400 794.177 -98.0042 -125.808 -74.5877 311.924 44.1911 -101.627 8.27661 -1146.15 ENERGY: 3767400 6398.7700 12440.7169 4962.0556 237.0593 -113520.2502 1353.0099 3.8166 0.0000 35098.9928 -53025.8291 307.5155 -88124.8219 -52842.9094 308.7090 -11960.9414 106.1288 456534.3404 -9.0447 -13.3505 SMD 3767500 -9.51393 -7.02462 -32.5913 -0 -0 102.252 PRESSURE: 3767500 -11483.7 158.025 -384.311 158.025 -11620.5 37.0835 -372.749 7.77017 -13683.3 GPRESSURE: 3767500 763.125 75.1166 -137.021 -16.2409 508.399 140.06 -86.0889 -35.5219 -1440.5 PRESSAVG: 3767500 847.998 -38.6921 -23.6067 -38.6921 447.293 133.311 -10.1757 107.074 -1254.35 GPRESSAVG: 3767500 851.176 -28.7682 -21.9027 -45.0884 442.886 133.303 -12.0049 108.302 -1254.39 ENERGY: 3767500 6452.2771 12438.0360 4952.8770 251.3360 -113569.7328 1140.4271 4.3604 0.0000 35310.1693 -53020.2500 309.3657 -88330.4192 -52833.0255 309.4832 -12262.4733 -56.3241 455603.7625 13.6474 13.2252 SMD 3767600 -9.64235 -7.13494 -32.9537 0 -0 227.799 PRESSURE: 3767600 -11807.9 7.75877 -140.353 7.75877 -12495.5 198.283 -129.254 172.948 -13412 GPRESSURE: 3767600 355.704 -65.2944 -334.493 -37.978 162.335 89.535 55.8343 32.6246 -1387.94 PRESSAVG: 3767600 758.355 -38.2749 -100.135 -38.2749 383.897 94.9873 -88.3906 67.9285 -1160.29 GPRESSAVG: 3767600 757.7 -46.1834 -92.0533 -23.7125 387.113 87.8793 -82.5815 63.4795 -1160.26 ENERGY: 3767600 6411.5591 12159.0134 5020.0028 239.1220 -113380.7439 1276.7896 3.5947 0.0000 35248.1334 -53022.5290 308.8222 -88270.6623 -52839.0497 309.6177 -12571.7961 -289.9662 455715.0981 -6.0134 -5.1504 SMD 3767700 -9.786 -6.90237 -32.6808 0 -0 132.627 PRESSURE: 3767700 -11346.8 20.3516 -82.0116 20.3516 -12437.3 274.161 -71.811 242.48 -13372.4 GPRESSURE: 3767700 906.756 -101.262 10.8708 44.086 -83.6447 253.821 10.5285 235.889 -1326.85 PRESSAVG: 3767700 722.87 27.8239 -15.1709 27.8239 354.755 119.684 -4.26027 88.7404 -1129.25 GPRESSAVG: 3767700 725.916 41.2856 -27.6889 16.757 351.804 111.235 -8.09774 78.4798 -1125.33 ENERGY: 3767700 6495.4105 12311.5158 4946.4754 262.4746 -113595.3675 1356.6048 3.0445 0.0000 35148.7576 -53071.0843 307.9516 -88219.8419 -52885.7781 309.1711 -12385.4698 -167.9119 455962.0430 -17.2093 -15.8692 SMD 3767800 -10.2663 -6.72006 -32.2933 0 0 -2.34001 PRESSURE: 3767800 -11392.8 -207.965 -111.105 -207.965 -12670.1 -21.2755 -87.4169 -39.1083 -13386 GPRESSURE: 3767800 590.025 -127.259 60.4339 -221.48 -43.937 -143.9 56.2087 -191.363 -1381.07 PRESSAVG: 3767800 903.377 -48.4901 93.8668 -48.4901 291.018 30.5657 108.878 7.9563 -1155.51 GPRESSAVG: 3767800 904.008 -49.0815 96.9638 -43.7395 293.51 28.2737 108.956 25.2633 -1158.48 ENERGY: 3767800 6380.6058 12247.7995 5024.1039 241.0505 -113499.4635 1194.6319 3.2890 0.0000 35418.9896 -52988.9932 310.3192 -88407.9828 -52800.1860 309.4583 -12482.9343 -278.3283 456821.7293 12.9611 13.0142 SMD 3767900 -10.1281 -7.08314 -32.2379 0 0 -21.9349 PRESSURE: 3767900 -10608 -474.66 -189.899 -474.66 -12097.6 248.211 -170.648 234.611 -12478.1 GPRESSURE: 3767900 1252.61 -188.367 -69.8642 -355.502 614.07 109.553 -78.9255 -88.3753 -390.615 PRESSAVG: 3767900 854.393 -61.3937 -0.211413 -61.3937 217.657 81.3963 22.1663 65.2507 -1029.6 GPRESSAVG: 3767900 847.445 -62.5845 -0.750845 -83.1007 214.018 80.294 24.6686 65.9174 -1021.25 ENERGY: 3767900 6393.9024 12290.7416 4994.7699 236.5590 -113738.6026 1459.2658 2.3408 0.0000 35288.8503 -53072.1728 309.1790 -88361.0231 -52886.6710 309.9299 -11727.9038 492.0213 456095.8042 14.1489 13.4056 SMD 3768000 -9.14157 -7.36079 -32.4471 -0 -0 50.4025 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3768000 -11148.6 -579.452 107.114 -579.452 -11558.7 168.899 121.183 155.776 -13546.5 GPRESSURE: 3768000 1168.1 -166.028 104.808 -206.458 768.3 54.8763 195.955 38.8328 -1066.92 PRESSAVG: 3768000 833.783 -157.402 29.5681 -157.402 262.521 161.935 46.6669 150.11 -1132.06 GPRESSAVG: 3768000 841.376 -155.785 34.0525 -140.724 267.854 160.995 42.8551 149.88 -1134.66 TIMING: 3768000 CPU: 57586.5, 0.0230755/step Wall: 57586.5, 0.0230755/step, 22.3768 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3768000 6411.4410 12206.8743 5007.6403 229.4471 -114078.5285 1636.4950 1.6751 0.0000 35471.3359 -53113.6198 310.7778 -88584.9557 -52926.9875 309.9355 -12084.5953 289.8250 454534.5406 -11.9173 -8.4766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3768000 WRITING COORDINATES TO DCD FILE AT STEP 3768000 WRITING COORDINATES TO RESTART FILE AT STEP 3768000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3768000 FINISHED WRITING RESTART VELOCITIES SMD 3768100 -8.74761 -7.31106 -32.3359 -0 -0 11.4444 PRESSURE: 3768100 -11195.6 -370.791 -83.8041 -370.791 -11764.4 136.612 -68.8367 124.258 -13882.9 GPRESSURE: 3768100 995.278 -263.367 21.3304 -224.806 554.908 -18.59 22.4153 -113.402 -1235.28 PRESSAVG: 3768100 840.655 -15.2162 -22.8692 -15.2162 329.224 149.994 -7.89597 134.888 -1152.8 GPRESSAVG: 3768100 843.06 -34.4013 -32.2696 -14.5191 327.197 148.756 -3.04266 125.281 -1153.93 ENERGY: 3768100 6360.5410 12204.6378 5024.1103 253.3799 -113499.7633 1236.2746 2.2819 0.0000 35292.3962 -53126.1416 309.2100 -88418.5379 -52940.6575 309.4713 -12280.9503 104.9688 456048.1876 5.6926 5.4426 SMD 3768200 -9.19457 -7.31449 -32.2452 0 0 -20.4319 PRESSURE: 3768200 -11806.2 100.535 -127.884 100.535 -11796 52.4075 -115.16 29.7142 -13510.5 GPRESSURE: 3768200 343.477 120.576 23.4536 97.1978 505.687 77.4116 -120.222 -158.758 -1082.29 PRESSAVG: 3768200 685.224 -18.6994 105.56 -18.6994 422.451 66.3239 121.656 50.7794 -1108.67 GPRESSAVG: 3768200 675.452 -13.6435 102.43 -19.1082 421.855 77.3064 116.638 53.5976 -1109.44 ENERGY: 3768200 6352.7704 12232.7758 4983.6993 242.4746 -113492.2635 1232.7071 2.5269 0.0000 35161.8290 -53283.4804 308.0661 -88445.3094 -53096.7107 307.5135 -12370.8983 -77.7090 455261.8955 -0.3318 -4.0449